,smiles,mu,alpha,homo,lumo,gap,zpve,cv,u0,u298,h298,g298,num_atoms
0,C,0.0,13.21,-0.3877,0.1171,0.5048,0.044749,6.469,-40.47893,-40.476062,-40.475117,-40.498597,1
1,N,1.6256,9.46,-0.257,0.0829,0.3399,0.034358,6.316,-56.525887,-56.523026,-56.522082,-56.544961,1
2,O,1.8511,6.31,-0.2928,0.0687,0.3615,0.021375,6.002,-76.404702,-76.401867,-76.400922,-76.422349,1
3,C#C,0.0,16.28,-0.2845,0.0506,0.3351,0.026841,8.574,-77.308427,-77.305527,-77.304583,-77.327429,2
4,C#N,2.8937,12.99,-0.3604,0.0191,0.3796,0.016601,6.278,-93.411888,-93.40937,-93.408425,-93.431246,2
5,C=O,2.1089,14.18,-0.267,-0.0406,0.2263,0.026603,6.413,-114.483613,-114.480746,-114.479802,-114.505268,2
6,CC,0.0,23.95,-0.3385,0.1041,0.4426,0.074542,10.098,-79.764152,-79.760666,-79.759722,-79.787269,2
7,CO,1.5258,16.97,-0.2653,0.0784,0.3437,0.051208,8.751,-115.679136,-115.675816,-115.674872,-115.701876,2
8,CC#C,0.7156,28.78,-0.2609,0.0613,0.3222,0.05541,12.482,-116.609549,-116.60555,-116.604606,-116.633775,3
9,CC#N,3.8266,24.45,-0.3264,0.0376,0.364,0.045286,10.287,-132.71815,-132.714563,-132.713619,-132.742149,3
10,CC=O,2.5682,25.11,-0.254,-0.0198,0.2342,0.055355,11.219,-153.787612,-153.783728,-153.782784,-153.812518,3
11,C(=O)N,3.7286,21.57,-0.2543,0.0302,0.2845,0.045279,10.89,-169.860788,-169.856903,-169.855958,-169.885594,3
12,CCC,0.0597,34.75,-0.323,0.0949,0.4179,0.103182,14.84,-119.052475,-119.047927,-119.046983,-119.078157,3
13,CCO,1.4131,27.87,-0.2619,0.0798,0.3417,0.079754,13.546,-154.972731,-154.968412,-154.967467,-154.998148,3
14,COC,1.1502,28.13,-0.2525,0.091,0.3435,0.079534,12.934,-154.960361,-154.956045,-154.9551,-154.985747,3
15,C1CC1,0.0005,30.82,-0.2888,0.1042,0.393,0.081231,11.041,-117.824798,-117.821426,-117.820482,-117.849087,3
16,C1CO1,1.7675,24.04,-0.2682,0.1042,0.3724,0.057289,9.176,-153.742562,-153.73941,-153.738466,-153.766642,3
17,CC(=O)C,2.7362,35.53,-0.2431,-0.0087,0.2344,0.083382,16.893,-193.08834,-193.082969,-193.082024,-193.116476,4
18,CC(=O)N,3.6367,31.83,-0.2436,0.0347,0.2783,0.07319,16.561,-209.159302,-209.15402,-209.153076,-209.187468,4
19,C(=O)(N)N,3.4869,28.07,-0.2495,0.0556,0.3051,0.063824,15.292,-225.221461,-225.217075,-225.216131,-225.247724,4
20,CC(C)C,0.0897,45.46,-0.3167,0.0843,0.401,0.131146,20.273,-158.342346,-158.336603,-158.335658,-158.370016,4
21,CC(C)O,1.4259,38.58,-0.2612,0.074,0.3351,0.107673,19.052,-194.267232,-194.261748,-194.260804,-194.294663,4
22,C#CC#C,0.0,38.52,-0.2599,-0.0214,0.2386,0.037354,15.312,-153.459846,-153.455442,-153.454498,-153.482621,4
23,C#CC#N,3.792,32.66,-0.3102,-0.0543,0.2559,0.027259,12.93,-169.557758,-169.553764,-169.55282,-169.581024,4
24,C(#N)C#N,0.0023,27.7,-0.3696,-0.0926,0.277,0.015951,10.398,-185.648533,-185.644825,-185.64388,-185.667652,4
25,C#CC=O,2.7824,31.14,-0.2777,-0.0735,0.2042,0.037208,13.049,-190.624631,-190.620363,-190.619419,-190.650543,4
26,C(=O)C#N,2.3112,26.25,-0.3166,-0.11,0.2066,0.02654,11.329,-206.721858,-206.717875,-206.716931,-206.747625,4
27,C(=O)C=O,0.002,26.12,-0.2668,-0.1113,0.1555,0.036943,12.147,-227.798785,-227.79457,-227.793626,-227.825074,4
28,CC#CC,0.0,42.32,-0.2412,0.0684,0.3096,0.083896,17.447,-155.908941,-155.90318,-155.902236,-155.937641,4
29,CCC#C,0.7067,40.09,-0.2592,0.0566,0.3157,0.084338,17.13,-155.897345,-155.892291,-155.891347,-155.924226,4
30,CCC#N,3.9233,35.38,-0.3213,0.034,0.3553,0.07419,14.988,-172.006141,-172.001467,-172.000523,-172.032826,4
31,C(C#N)N,4.4361,31.81,-0.2683,0.0173,0.2855,0.063305,14.488,-188.042067,-188.037478,-188.036534,-188.06863,4
32,C#CCO,1.7211,33.1,-0.2595,0.0277,0.2872,0.060632,15.855,-191.810916,-191.806025,-191.805081,-191.837634,4
33,C(C#N)O,4.6788,28.56,-0.3018,0.0022,0.3039,0.050262,13.845,-207.916786,-207.912215,-207.911271,-207.943384,4
34,CCC=O,2.6741,35.83,-0.25,-0.0205,0.2295,0.084175,15.954,-193.075202,-193.070116,-193.069171,-193.102798,4
35,CNC=O,3.7071,32.78,-0.2516,0.0335,0.2851,0.074166,15.058,-209.144909,-209.139976,-209.139032,-209.172305,4
36,COC=O,3.92,29.47,-0.2814,0.0074,0.2888,0.061327,13.885,-229.013797,-229.009003,-229.008059,-229.041086,4
37,C(C=O)O,1.7341,28.53,-0.2537,-0.0341,0.2196,0.060508,14.78,-228.992613,-228.987769,-228.986825,-229.019918,4
38,CCCC,0.0,45.71,-0.317,0.0937,0.4107,0.131708,19.668,-158.340943,-158.33517,-158.334226,-158.36894,4
39,CCCO,1.3402,38.61,-0.2619,0.081,0.3429,0.108241,18.431,-194.261089,-194.255495,-194.254551,-194.28893,4
40,CCOC,1.0363,39.34,-0.2503,0.0925,0.3428,0.107895,17.888,-194.254127,-194.248585,-194.247641,-194.281899,4
41,C(CO)O,0.0075,31.42,-0.2594,0.0584,0.3179,0.085172,16.837,-230.183076,-230.177723,-230.176779,-230.211195,4
42,CC1CC1,0.1136,41.96,-0.2727,0.1012,0.3738,0.109284,16.49,-157.116735,-157.11209,-157.111146,-157.143262,4
43,CC1CO1,1.812,35.01,-0.2633,0.1052,0.3685,0.085275,14.764,-193.039603,-193.035186,-193.034242,-193.065979,4
44,CN1CC1,1.1353,39.02,-0.2304,0.0968,0.3271,0.097671,15.298,-173.147782,-173.143343,-173.142399,-173.174073,4
45,C1CC1O,1.3894,34.64,-0.239,0.0775,0.3166,0.085106,15.679,-193.034988,-193.030356,-193.029411,-193.061689,4
46,C1CCC1,0.0,41.83,-0.2982,0.0956,0.3938,0.110511,14.696,-157.115484,-157.111322,-157.110378,-157.141657,4
47,C1COC1,1.7978,34.56,-0.2424,0.0859,0.3283,0.086675,12.915,-193.034094,-193.029968,-193.029024,-193.060777,4
48,CC(=NO)C,0.6875,45.37,-0.2392,0.0192,0.2584,0.100501,21.616,-248.375248,-248.368823,-248.367879,-248.405354,5
49,c1cc[nH]c1,1.8689,43.14,-0.2029,0.0499,0.2528,0.082433,14.821,-210.101789,-210.097816,-210.096872,-210.12818,5
50,c1cnc[nH]1,3.6193,39.13,-0.2253,0.0332,0.2585,0.071145,13.371,-226.160842,-226.157088,-226.156144,-226.187104,5
51,c1ccoc1,0.5571,39.2,-0.2246,0.0199,0.2445,0.069883,13.358,-229.969129,-229.965414,-229.96447,-229.995393,5
52,c1cocn1,1.5081,35.17,-0.2509,0.001,0.2519,0.058593,12.04,-246.02915,-246.025614,-246.024669,-246.055309,5
53,CC(C)(C)C,0.0003,56.01,-0.3145,0.0737,0.3882,0.158836,26.084,-197.632222,-197.625241,-197.624297,-197.661411,5
54,CC(C)(C)O,1.384,49.04,-0.2601,0.0664,0.3265,0.134977,25.128,-233.560626,-233.553779,-233.552834,-233.589759,5
55,CC(=O)C#C,2.8579,42.02,-0.2654,-0.0575,0.2079,0.065175,18.723,-229.927277,-229.921622,-229.920677,-229.955843,5
56,CC(=O)C#N,3.3351,37.08,-0.3007,-0.0889,0.2118,0.05451,16.963,-246.027383,-246.022024,-246.02108,-246.055769,5
57,C(#N)C(=N)N,5.1815,38.31,-0.2739,-0.0438,0.2301,0.056619,17.465,-242.19573,-242.190591,-242.189646,-242.223513,5
58,C#CC(=O)N,3.7167,38.29,-0.2629,-0.0277,0.2352,0.054731,18.527,-245.997884,-245.992256,-245.991312,-246.026404,5
59,CC(=O)C=O,0.9461,36.51,-0.2538,-0.0964,0.1574,0.064992,17.806,-267.10335,-267.097658,-267.096714,-267.132534,5
60,C(=O)C(=N)N,2.7707,38.09,-0.2561,-0.064,0.192,0.067668,17.972,-263.278851,-263.273589,-263.272645,-263.306835,5
61,C(=O)C(=O)N,5.1668,33.39,-0.2533,-0.0763,0.177,0.054577,17.525,-283.16874,-283.163262,-283.162318,-283.197298,5
62,CC(C)C#C,0.6578,51.2,-0.2589,0.0571,0.316,0.112471,22.569,-195.186772,-195.180446,-195.179502,-195.215658,5
63,CC(C)C#N,3.9512,46.23,-0.318,0.0365,0.3545,0.102281,20.467,-211.295796,-211.289821,-211.288877,-211.324525,5
64,CC(N)C#N,2.7429,42.87,-0.2704,0.0278,0.2983,0.091554,19.946,-227.338075,-227.332253,-227.331309,-227.366638,5
65,CC(O)C#C,1.3582,44.03,-0.2665,0.0336,0.3001,0.088908,21.306,-231.108368,-231.102292,-231.101348,-231.137061,5
66,CC(O)C#N,3.269,39.28,-0.3051,0.0115,0.3166,0.078602,19.252,-247.214861,-247.209162,-247.208218,-247.243338,5
67,CC(C)C=O,2.6921,46.58,-0.2469,-0.0188,0.2281,0.112328,21.434,-232.364952,-232.358577,-232.357633,-232.394589,5
68,CC(O)C=O,2.8354,39.16,-0.255,-0.0279,0.2271,0.088443,20.344,-268.287661,-268.281505,-268.280561,-268.316982,5
69,CN(C)C=O,3.7163,44.42,-0.2424,0.0327,0.2751,0.10227,19.918,-248.430371,-248.424309,-248.423365,-248.459383,5
70,CC(=O)CO,2.9514,39.33,-0.2699,-0.0262,0.2437,0.088924,19.824,-268.301176,-268.295084,-268.29414,-268.331307,5
71,CCC(=O)C,2.6168,46.19,-0.2423,-0.0072,0.2351,0.112006,21.716,-232.377706,-232.371073,-232.370129,-232.408256,5
72,CCC(=O)N,3.499,42.54,-0.2438,0.0355,0.2793,0.101847,21.374,-248.448467,-248.441988,-248.441044,-248.478935,5
73,CC(=O)NC,3.5402,43.61,-0.2418,0.0387,0.2805,0.101735,20.967,-248.443503,-248.436899,-248.435955,-248.474272,5
74,CNC(=O)N,3.5648,39.51,-0.2436,0.0599,0.3034,0.091713,20.274,-264.504487,-264.498452,-264.497508,-264.533633,5
75,COC(C)=N,1.1876,43.57,-0.2595,0.0352,0.2948,0.102062,20.256,-248.416462,-248.410358,-248.409414,-248.445651,5
76,CC(=O)OC,1.7569,39.33,-0.2685,0.0174,0.2859,0.089436,19.501,-268.32127,-268.315051,-268.314106,-268.351214,5
77,COC(=O)N,2.329,35.5,-0.2669,0.0575,0.3244,0.079271,19.084,-284.385189,-284.379361,-284.378417,-284.414085,5
78,C(C(=O)N)O,4.5676,35.87,-0.246,0.0273,0.2733,0.078222,20.089,-284.360325,-284.354148,-284.353204,-284.390143,5
79,[NH3+]CC([O-])=O,5.3004,35.19,-0.2527,0.0208,0.2735,0.080317,17.931,-284.372483,-284.367172,-284.366228,-284.40095,5
80,CC(C)CO,1.3149,49.26,-0.2629,0.0789,0.3418,0.136209,23.924,-233.551389,-233.544542,-233.543598,-233.581067,5
81,CC(O)CO,2.2854,42.01,-0.2597,0.0631,0.3228,0.11345,22.072,-269.479234,-269.472993,-269.472049,-269.508213,5
82,CCC(C)C,0.0618,56.26,-0.3085,0.085,0.3934,0.159632,25.169,-197.629387,-197.622325,-197.621381,-197.659365,5
83,CCC(C)O,1.3894,49.45,-0.2617,0.0733,0.335,0.136091,23.99,-233.555951,-233.549143,-233.548199,-233.585602,5
84,CC(C)OC,1.0758,49.8,-0.2476,0.086,0.3336,0.135681,23.573,-233.545899,-233.539034,-233.53809,-233.57582,5
85,CC1(CC1)C,0.1068,52.92,-0.2633,0.0893,0.3526,0.137025,22.258,-196.409349,-196.403398,-196.402453,-196.437676,5
86,CC1(CO1)C,1.8235,45.7,-0.2596,0.091,0.3505,0.112851,20.719,-232.335768,-232.329981,-232.329037,-232.364091,5
87,CC1(CC1)O,1.3822,45.85,-0.2494,0.0776,0.327,0.113237,21.17,-232.33341,-232.327734,-232.32679,-232.36147,5
88,N=C1CCO1,2.5732,40.19,-0.263,0.0277,0.2907,0.080558,15.51,-247.201165,-247.196699,-247.195755,-247.22841,5
89,C1CC(=O)C1,2.7119,42.77,-0.2415,-0.0194,0.2222,0.090544,17.076,-231.15578,-231.150804,-231.149859,-231.184401,5
90,C1CNC1=O,3.6671,39.73,-0.25,0.038,0.288,0.080442,16.1,-247.225618,-247.220897,-247.219953,-247.253218,5
91,C1COC1=O,3.9339,35.4,-0.2788,0.0089,0.2878,0.068574,14.483,-267.106213,-267.101929,-267.100985,-267.13332,5
92,C1C(=O)CN1,2.5257,39.34,-0.2437,-0.0258,0.2179,0.07965,16.083,-247.190194,-247.185543,-247.184599,-247.217688,5
93,C1C(=O)CO1,0.8477,35.94,-0.2647,-0.0352,0.2295,0.066989,15.115,-267.068488,-267.063976,-267.063032,-267.095887,5
94,CC1CCC1,0.095,52.94,-0.2896,0.0927,0.3823,0.138424,20.299,-196.407957,-196.40245,-196.401505,-196.436159,5
95,CC1CCO1,1.6826,45.72,-0.241,0.0915,0.3325,0.11459,18.582,-232.33123,-232.325877,-232.324933,-232.359589,5
96,CC1COC1,1.8995,45.45,-0.2419,0.0814,0.3233,0.114694,18.443,-232.325947,-232.320548,-232.319604,-232.354576,5
97,C1CC(C1)O,1.4604,45.55,-0.256,0.0801,0.3361,0.115063,19.023,-232.333258,-232.328097,-232.327153,-232.361103,5
98,C1C(CO1)O,2.4158,38.58,-0.2465,0.0604,0.3069,0.091005,17.344,-268.248371,-268.243234,-268.24229,-268.276572,5
99,CC1CC1C,0.1023,52.92,-0.2632,0.094,0.3573,0.137341,22.005,-196.406419,-196.40034,-196.399396,-196.435152,5
100,CC1CC1O,1.3092,45.84,-0.2518,0.0822,0.334,0.113827,20.702,-232.32907,-232.323327,-232.322383,-232.357426,5
101,CC1CN1C,1.2483,49.79,-0.2199,0.0931,0.313,0.125556,20.993,-212.438188,-212.432286,-212.431342,-212.466725,5
102,CC1OC1C,1.8159,46.02,-0.2573,0.0984,0.3557,0.113178,20.451,-232.334436,-232.32857,-232.327626,-232.363064,5
103,OC1CC1O,2.4925,38.43,-0.2369,0.0642,0.3011,0.090396,19.173,-268.251114,-268.245852,-268.244908,-268.278934,5
104,C1C2CC1C2,0.0002,49.82,-0.2974,0.1082,0.4056,0.116844,15.584,-195.158734,-195.154774,-195.15383,-195.185188,5
105,C1C2CC1O2,1.8725,42.39,-0.2352,0.0994,0.3346,0.092109,14.648,-231.069318,-231.065445,-231.064501,-231.095721,5
106,C#CCC#C,0.4777,45.22,-0.2633,0.0345,0.2978,0.065276,19.399,-192.736096,-192.730524,-192.72958,-192.764175,5
107,C#CCC#N,3.5925,40.56,-0.2911,0.0111,0.3022,0.05503,17.258,-208.842347,-208.837159,-208.836215,-208.87023,5
108,C(C#N)C#N,3.6958,36.12,-0.3494,-0.0151,0.3344,0.044642,15.259,-224.94466,-224.939832,-224.938888,-224.972334,5
109,C#CCC=O,2.0711,41.41,-0.2583,-0.0337,0.2245,0.065029,18.303,-229.918003,-229.912379,-229.911435,-229.946855,5
110,C(C=O)C#N,2.172,36.79,-0.2868,-0.0568,0.23,0.054694,16.279,-246.023231,-246.017964,-246.017019,-246.051902,5
111,C(=N)NC=O,5.0884,38.8,-0.2491,-0.0216,0.2276,0.068192,16.694,-263.280728,-263.275534,-263.27459,-263.308973,5
112,N=COC=O,4.2338,35.69,-0.2934,-0.0298,0.2636,0.055229,15.704,-283.156647,-283.151564,-283.15062,-283.184645,5
113,C(=O)NC=O,5.2904,34.31,-0.2608,-0.0416,0.2191,0.055704,15.692,-283.179781,-283.17476,-283.173816,-283.207861,5
114,CC#CC#C,1.1881,54.54,-0.242,-0.0085,0.2335,0.065688,19.382,-192.762455,-192.756657,-192.755713,-192.790147,5
115,CC#CC#N,5.1545,47.82,-0.2871,-0.0377,0.2494,0.055566,17.054,-208.863267,-208.85788,-208.856936,-208.890804,5
116,CC#CC=O,3.783,45.67,-0.2642,-0.0592,0.2051,0.065532,18.156,-229.928448,-229.922366,-229.921422,-229.958956,5
117,CC#CCO,1.2486,46.92,-0.2421,0.0368,0.2789,0.089036,20.884,-231.111403,-231.104707,-231.103763,-231.142502,5
118,CCC#CC,0.078,53.93,-0.2401,0.0631,0.3033,0.112761,22.115,-195.196751,-195.18988,-195.188936,-195.228146,5
119,CN=COC,2.9091,46.78,-0.2481,0.0251,0.2732,0.10111,20.343,-248.395289,-248.388824,-248.38788,-248.425185,5
120,CCCC#C,0.7752,51.47,-0.2586,0.0583,0.3169,0.112736,22.023,-195.186228,-195.179881,-195.178937,-195.215412,5
121,CCCC#N,4.0641,46.62,-0.3185,0.0365,0.355,0.102603,19.863,-211.295163,-211.289209,-211.288265,-211.324151,5
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238,CC(=N)NC=O,0.9105,50.18,-0.2611,-0.0177,0.2434,0.096761,21.828,-302.588564,-302.582194,-302.58125,-302.618688,6
239,CC(=N)OC=O,4.0954,45.3,-0.2723,-0.0251,0.2472,0.083113,21.35,-322.460671,-322.454075,-322.45313,-322.491611,6
240,CC(=O)CC=O,2.6833,48.15,-0.2505,-0.0381,0.2124,0.09322,22.667,-306.397642,-306.390688,-306.389744,-306.429362,6
241,CC(=O)NC=N,5.1423,49.82,-0.2397,-0.0114,0.2283,0.095742,22.603,-302.579654,-302.57277,-302.571825,-302.610884,6
242,CC(=O)NC=O,5.6602,45.18,-0.2511,-0.0298,0.2213,0.083351,21.535,-322.479769,-322.473128,-322.472183,-322.510598,6
243,CC(=O)OC=N,0.9137,45.91,-0.2768,-0.0235,0.2533,0.083216,21.339,-322.464725,-322.458133,-322.457189,-322.495484,6
244,C(=O)NC(=N)N,2.4787,46.25,-0.2336,-0.0146,0.2189,0.08593,21.711,-318.647923,-318.641827,-318.640883,-318.67749,6
245,C(C=O)C(=O)N,3.7344,44.18,-0.2502,-0.0278,0.2223,0.083052,22.336,-322.469844,-322.463011,-322.462067,-322.501174,6
246,C(=N)NC(=O)N,5.2585,46.05,-0.2443,0.0042,0.2484,0.085659,22.001,-318.641916,-318.635509,-318.634565,-318.672134,6
247,C(=O)NC(=O)N,6.1119,41.58,-0.2548,-0.0128,0.242,0.073232,20.96,-338.542975,-338.536767,-338.535823,-338.573022,6
248,NC(=O)OC=N,1.994,42.07,-0.2743,0.0024,0.2767,0.0727,21.164,-338.531538,-338.524995,-338.52405,-338.562187,6
249,CC(C)CC#C,0.6828,62.17,-0.259,0.0553,0.3143,0.140781,27.444,-234.476081,-234.46852,-234.467575,-234.506975,6
250,CC(C)CC#N,3.9826,57.19,-0.3161,0.0346,0.3507,0.130632,25.297,-250.585183,-250.578,-250.577056,-250.615918,6
251,CC(O)CC#C,1.4348,54.82,-0.2622,0.0545,0.3167,0.117241,26.225,-270.401061,-270.39373,-270.392786,-270.431817,6
252,CC(O)CC#N,4.9064,50.45,-0.2866,0.0348,0.3214,0.106844,24.229,-286.508374,-286.501342,-286.500397,-286.539045,6
253,CN(C)CC#N,4.0824,54.43,-0.2371,0.0217,0.2588,0.119064,24.109,-266.609146,-266.602164,-266.60122,-266.639636,6
254,CC(C)CC=O,2.7416,57.47,-0.2481,-0.0197,0.2284,0.140549,26.267,-271.653205,-271.645574,-271.644629,-271.685015,6
255,CC(C)NC=O,3.6603,54.8,-0.2484,0.0348,0.2832,0.130467,25.451,-287.72789,-287.72048,-287.719536,-287.760264,6
256,CC(C)OC=O,4.1216,51.48,-0.2748,0.0115,0.2863,0.117552,24.383,-307.60208,-307.594822,-307.593878,-307.634011,6
257,CC(O)CC=O,3.3205,50.52,-0.2437,-0.0204,0.2232,0.11705,25.112,-307.577822,-307.570462,-307.569518,-307.609331,6
258,CN(C)CC=O,2.7328,54.59,-0.2267,-0.0252,0.2016,0.129063,25.118,-287.681216,-287.673848,-287.672904,-287.712476,6
259,CC(=O)CCO,1.2601,50.08,-0.2458,-0.0111,0.2348,0.117054,25.274,-307.586014,-307.578343,-307.577399,-307.618405,6
260,CCCC(=O)C,2.5426,57.31,-0.2415,-0.0071,0.2345,0.140374,26.57,-271.666055,-271.658117,-271.657173,-271.699054,6
261,CCCC(=O)N,3.4104,53.75,-0.243,0.0359,0.2789,0.130316,26.19,-287.736841,-287.729087,-287.728143,-287.769373,6
262,CCNC(=O)C,3.4941,54.72,-0.2402,0.0381,0.2783,0.130219,25.795,-287.734664,-287.726871,-287.725927,-287.767999,6
263,CCNC(=O)N,3.5648,50.96,-0.2427,0.0598,0.3025,0.120088,25.169,-303.795699,-303.788437,-303.787493,-303.827496,6
264,CCOC(=O)C,1.9371,50.66,-0.2654,0.0196,0.285,0.117704,24.457,-307.614861,-307.607387,-307.606443,-307.647075,6
265,CCOC(=O)N,2.4228,46.82,-0.2644,0.0591,0.3235,0.107556,24.01,-323.6788,-323.671741,-323.670797,-323.710041,6
266,C[NH2+]CC([O-])=O,5.2128,46.17,-0.2494,0.0196,0.2691,0.108531,22.427,-323.654114,-323.64761,-323.646666,-323.684532,6
267,CC(=O)COC,3.6117,51.17,-0.2449,-0.0102,0.2347,0.116412,24.783,-307.571921,-307.564235,-307.563291,-307.604498,6
268,COCC(=O)N,4.2922,47.53,-0.2464,0.0274,0.2738,0.10636,24.375,-323.641347,-323.63393,-323.632986,-323.673408,6
269,C(CO)C(=O)N,2.1536,46.39,-0.2471,0.0327,0.2798,0.106736,25.021,-323.657279,-323.649644,-323.6487,-323.69021,6
270,[NH3+]CCC([O-])=O,14.8809,54.51,-0.167,-0.0333,0.1338,0.107753,23.572,-323.582949,-323.575941,-323.574996,-323.614532,6
271,CC(C)CCO,1.3839,60.25,-0.2613,0.0807,0.342,0.164714,28.734,-272.837559,-272.829406,-272.828462,-272.869568,6
272,CC(O)CCO,0.18,53.18,-0.2583,0.0719,0.3302,0.141169,27.553,-308.764658,-308.756772,-308.755828,-308.796363,6
273,CCCC(C)C,0.0898,67.45,-0.3042,0.0859,0.3901,0.188151,29.991,-236.917664,-236.909314,-236.90837,-236.949789,6
274,CCCC(C)O,1.3758,60.39,-0.2613,0.0739,0.3352,0.164563,28.823,-272.84456,-272.836468,-272.835524,-272.876391,6
275,CCOC(C)C,0.9735,61.19,-0.2458,0.0875,0.3333,0.163926,28.558,-272.839582,-272.831387,-272.830442,-272.871875,6
276,CC(C)COC,0.9451,61.01,-0.2508,0.0876,0.3384,0.16427,28.268,-272.83269,-272.824541,-272.823597,-272.864643,6
277,COCC(C)O,2.2037,53.61,-0.2581,0.0777,0.3359,0.141325,26.669,-308.759135,-308.751467,-308.750523,-308.790567,6
278,CC(=O)C(=O)C,0.0005,47.03,-0.2408,-0.0826,0.1582,0.092927,23.569,-306.406578,-306.399338,-306.398393,-306.43831,6
279,CC(=O)C(=N)N,1.9354,48.43,-0.2483,-0.0515,0.1968,0.09552,23.683,-302.580808,-302.574009,-302.573065,-302.611309,6
280,CC(=O)C(=O)N,1.1652,43.45,-0.2416,-0.0632,0.1784,0.083247,22.796,-322.482659,-322.475927,-322.474982,-322.513285,6
281,NC(=[NH2+])C([O-])=O,8.5052,41.06,-0.2349,-0.0376,0.1973,0.073524,20.891,-338.530072,-338.524237,-338.523292,-338.559249,6
282,C(=O)(C(=O)N)N,0.0024,39.85,-0.2422,-0.0321,0.21,0.073748,21.839,-338.559964,-338.553802,-338.552858,-338.589499,6
283,CC(C)C(=O)C,2.5905,56.8,-0.2389,-0.0081,0.2308,0.140412,27.077,-271.665153,-271.657306,-271.656362,-271.697004,6
284,CC(C)C(=O)N,3.4399,53.35,-0.2409,0.0371,0.278,0.130071,26.737,-287.737498,-287.729645,-287.728701,-287.770224,6
285,CC([NH3+])C([O-])=O,5.0933,45.76,-0.251,0.0174,0.2683,0.108391,23.344,-323.665247,-323.658667,-323.657723,-323.695493,6
286,CC(O)C(C)=O,2.9304,49.94,-0.263,-0.0258,0.2371,0.117268,25.252,-307.594137,-307.586914,-307.58597,-307.625022,6
287,CC(O)C(N)=O,4.1096,46.24,-0.26,0.0186,0.2786,0.10692,24.979,-323.665987,-323.658861,-323.657917,-323.69684,6
288,CC(=O)N(C)C,3.5335,54.99,-0.2342,0.0354,0.2696,0.129864,25.808,-287.723848,-287.716142,-287.715198,-287.755519,6
289,CN(C)C(=O)N,3.6689,50.94,-0.2306,0.0604,0.2909,0.119711,25.1,-303.785832,-303.778493,-303.777549,-303.816841,6
290,CC(C)C(C)C,0.0,66.87,-0.3016,0.0822,0.3838,0.187721,30.606,-236.916033,-236.907667,-236.906723,-236.94792,6
291,CC(C)C(C)O,1.414,59.83,-0.2613,0.0684,0.3297,0.164151,29.475,-272.843742,-272.8356,-272.834656,-272.875156,6
292,CC(O)C(C)O,0.1664,52.62,-0.2564,0.0643,0.3208,0.140737,28.004,-308.772292,-308.764288,-308.763343,-308.804403,6
293,CC1(CCC1)C,0.0245,63.32,-0.2837,0.0812,0.3649,0.165997,26.214,-235.699029,-235.692187,-235.691243,-235.728837,6
294,CC1(CCO1)C,1.636,56.17,-0.2392,0.0812,0.3205,0.141947,24.691,-271.626697,-271.619919,-271.618974,-271.656931,6
295,CC1(COC1)C,1.888,56.09,-0.2425,0.0728,0.3154,0.142192,24.362,-271.618179,-271.611373,-271.610429,-271.649191,6
296,CC1(CCC1)O,1.3454,56.29,-0.2526,0.0743,0.3269,0.142376,25.093,-271.627826,-271.621262,-271.620317,-271.657345,6
297,CC1(COC1)O,2.486,49.2,-0.246,0.0616,0.3076,0.118569,23.305,-307.544712,-307.538272,-307.537328,-307.574452,6
298,CC1(C)CC1O,1.2792,56.93,-0.2497,0.083,0.3327,0.141365,26.639,-271.621961,-271.61481,-271.613865,-271.652008,6
299,CC1(O)CC1O,1.9707,49.85,-0.2427,0.0794,0.3221,0.117602,25.546,-307.546144,-307.539271,-307.538327,-307.575926,6
300,CC1CC1(C)C,0.0963,64.09,-0.2558,0.0887,0.3445,0.16489,27.904,-235.698987,-235.691505,-235.69056,-235.729399,6
301,CC1CC1(C)O,1.2745,56.95,-0.2458,0.0798,0.3256,0.141106,26.806,-271.623957,-271.616756,-271.615812,-271.654105,6
302,CC1OC1(C)C,1.7972,56.95,-0.2545,0.0923,0.3468,0.140619,26.504,-271.630416,-271.623061,-271.622116,-271.660915,6
303,CC1(CN1C)C,1.1514,60.96,-0.219,0.0873,0.3063,0.153033,26.999,-251.732828,-251.725481,-251.724536,-251.763141,6
304,CC1CC(=N)O1,2.8604,51.41,-0.2598,0.0305,0.2903,0.108342,21.198,-286.498235,-286.492393,-286.491449,-286.527464,6
305,CC1CC(=O)C1,2.8997,53.83,-0.2394,-0.0163,0.2231,0.118664,22.568,-270.446915,-270.440714,-270.43977,-270.476747,6
306,CC1CC(=O)N1,3.855,50.75,-0.2465,0.0387,0.2852,0.108284,21.755,-286.519735,-286.513686,-286.512742,-286.549288,6
307,CC1CC(=O)O1,4.16,46.42,-0.2737,0.0124,0.2861,0.096346,20.176,-306.403144,-306.397481,-306.396537,-306.432231,6
308,CN1CC(=O)C1,2.5981,51.1,-0.2304,-0.0233,0.2071,0.107085,21.382,-286.476486,-286.470495,-286.469551,-286.505845,6
309,C1C(CC1=O)O,3.0457,46.78,-0.242,-0.0206,0.2214,0.095023,21.395,-306.369631,-306.363717,-306.362773,-306.399081,6
310,CC1CC(C)C1,0.1412,64.11,-0.2832,0.0906,0.3739,0.166237,25.93,-235.700285,-235.693375,-235.69243,-235.730474,6
311,CC1CC(C)O1,1.5588,56.92,-0.2399,0.0942,0.3341,0.14242,24.277,-271.628346,-271.621668,-271.620724,-271.658548,6
312,CC1CC(O)C1,1.398,56.88,-0.253,0.0788,0.3318,0.142766,24.723,-271.62464,-271.618,-271.617056,-271.65458,6
313,CN1CC(C1)O,1.5574,53.9,-0.2196,0.0838,0.3034,0.131404,23.314,-287.657053,-287.650703,-287.649759,-287.686678,6
314,OC1CC(O)C1,1.3233,49.09,-0.2525,0.0691,0.3216,0.119358,23.5,-307.548619,-307.542315,-307.541371,-307.578204,6
315,CC12CC(C1)C2,0.2077,61.09,-0.2934,0.0984,0.3917,0.144312,21.869,-234.455424,-234.449921,-234.448977,-234.483864,6
316,CC12CC(C1)O2,1.8191,53.68,-0.2307,0.1012,0.3319,0.119521,21.01,-270.370102,-270.364657,-270.363713,-270.398537,6
317,CC12CN(C1)C2,1.9709,57.23,-0.2257,0.0834,0.3091,0.132764,21.04,-250.478855,-250.473446,-250.472502,-250.507275,6
318,OC12CC(C1)C2,1.329,53.49,-0.2587,0.0809,0.3397,0.120826,20.67,-270.382725,-270.377533,-270.376589,-270.410876,6
319,OC12CN(C1)C2,1.7613,50.04,-0.2445,0.0682,0.3126,0.109323,19.785,-286.408473,-286.403385,-286.402441,-286.436586,6
320,C#CC(=O)C#C,3.1111,50.23,-0.28,-0.0898,0.1902,0.04691,20.497,-266.763445,-266.757444,-266.7565,-266.792861,6
321,C#CC(=O)C#N,3.7814,44.9,-0.3156,-0.121,0.1947,0.036304,18.651,-282.861121,-282.855418,-282.854474,-282.890406,6
322,C(#N)C(=O)C#N,0.6341,39.71,-0.3538,-0.1562,0.1977,0.02554,16.955,-298.95295,-298.94752,-298.946576,-298.982096,6
323,C#CC(=O)C=O,4.3138,43.98,-0.2672,-0.1181,0.1491,0.046458,19.716,-303.934323,-303.928202,-303.927258,-303.964386,6
324,C(=O)C(=O)C#N,1.4415,38.68,-0.2978,-0.1503,0.1475,0.035739,18.042,-320.029854,-320.024005,-320.023061,-320.059734,6
325,C(=O)C(=O)C=O,3.4458,37.46,-0.2606,-0.1455,0.1151,0.045968,18.951,-341.097446,-341.091177,-341.090233,-341.128555,6
326,CC(C#C)C#C,0.6022,56.95,-0.2622,0.034,0.2962,0.093567,24.829,-232.02593,-232.019028,-232.018084,-232.056008,6
327,CC(C#C)C#N,3.7481,51.99,-0.2879,0.0116,0.2995,0.083296,22.726,-248.132701,-248.126157,-248.125213,-248.162616,6
328,CC(C#N)C#N,4.1272,47.23,-0.3433,-0.0129,0.3304,0.072887,20.75,-264.235803,-264.229597,-264.228653,-264.265543,6
329,NC(C#C)C#N,2.5088,48.67,-0.2798,-0.003,0.2768,0.072434,22.216,-264.171923,-264.165508,-264.164564,-264.201717,6
330,C(#N)C(C#N)N,3.6178,43.93,-0.3037,-0.0279,0.2758,0.061962,20.295,-280.273691,-280.267611,-280.266667,-280.303301,6
331,C#CC(C#C)O,1.3299,49.83,-0.2708,0.0039,0.2747,0.070081,23.408,-267.944278,-267.937674,-267.93673,-267.97414,6
332,OC(C#C)C#N,3.263,45.03,-0.3019,-0.0199,0.2821,0.05969,21.363,-284.048718,-284.042467,-284.041523,-284.078408,6
333,C(#N)C(C#N)O,2.3093,40.41,-0.3463,-0.0464,0.3,0.04917,19.442,-300.148891,-300.142982,-300.142038,-300.178386,6
334,CC(C=O)C#C,2.3065,52.76,-0.2536,-0.0324,0.2213,0.093434,23.743,-269.207716,-269.20074,-269.199796,-269.238596,6
335,CC(C=O)C#N,2.7273,47.71,-0.2801,-0.0545,0.2256,0.083083,21.73,-285.313284,-285.306637,-285.305693,-285.344071,6
336,OC(C=O)C#C,2.1664,45.31,-0.2709,-0.0493,0.2216,0.070272,21.821,-305.130184,-305.123844,-305.1229,-305.160099,6
337,OC(C=O)C#N,2.9799,40.49,-0.3073,-0.0733,0.234,0.059833,19.861,-321.233569,-321.227582,-321.226638,-321.263248,6
338,CC(C=O)C=O,3.0426,48.36,-0.2559,-0.0573,0.1986,0.093292,22.644,-306.383308,-306.376314,-306.37537,-306.414827,6
339,CN(C=N)C=O,2.4166,51.06,-0.2595,-0.0171,0.2424,0.096802,21.581,-302.579718,-302.573326,-302.572382,-302.60969,6
340,CN(C=O)C=O,0.6161,45.8,-0.2725,-0.0352,0.2374,0.084124,20.743,-322.477268,-322.470851,-322.469907,-322.507813,6
341,C(=O)C(C=O)O,3.3417,41.69,-0.2649,-0.0663,0.1986,0.070094,20.624,-342.307696,-342.301481,-342.300537,-342.33778,6
342,CN=C(C#N)N,5.1006,50.92,-0.2622,-0.0399,0.2223,0.084203,22.896,-281.480993,-281.474271,-281.473326,-281.51108,6
343,CN=C(C=O)N,2.7489,50.95,-0.2476,-0.0605,0.187,0.095327,23.292,-302.564379,-302.557593,-302.556649,-302.594563,6
344,CCC(=O)C#C,2.733,53.26,-0.264,-0.0552,0.2087,0.09367,23.625,-269.216969,-269.210012,-269.209068,-269.247773,6
345,CCC(=O)C#N,3.5163,48.11,-0.2976,-0.0854,0.2122,0.08307,21.82,-285.317454,-285.31081,-285.309865,-285.34803,6
346,CNC(=N)C#N,3.0753,50.21,-0.2527,-0.0407,0.2121,0.084889,22.345,-281.484877,-281.478065,-281.477121,-281.515408,6
347,CNC(=O)C#C,3.6839,51.0,-0.2591,-0.0243,0.2349,0.0833,22.928,-285.282532,-285.275639,-285.274695,-285.313335,6
348,COC(=O)C#C,1.7556,46.66,-0.2806,-0.0424,0.2382,0.071026,21.393,-305.155985,-305.149492,-305.148548,-305.186165,6
349,COC(=O)C#N,4.0593,41.61,-0.3197,-0.0717,0.248,0.06048,19.572,-321.254976,-321.248781,-321.247837,-321.285034,6
350,C#CC(=O)CO,4.1336,46.43,-0.2661,-0.0573,0.2088,0.070046,22.333,-305.130313,-305.123605,-305.122661,-305.160728,6
351,C(C(=O)C#N)O,4.1197,41.54,-0.3004,-0.0881,0.2122,0.059291,20.617,-321.230055,-321.223616,-321.222672,-321.260329,6
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706,C1C2C1C1CC21,0.339,55.33,-0.2073,0.0868,0.2941,0.121076,19.575,-233.219124,-233.214384,-233.21344,-233.2467,6
707,C1C2C1C1NC21,1.6601,52.06,-0.2059,0.0799,0.2857,0.109564,18.749,-249.25941,-249.254832,-249.253888,-249.286862,6
708,C1C2C1C1OC21,1.8604,48.16,-0.2318,0.0634,0.2952,0.09688,17.954,-269.144656,-269.140183,-269.139239,-269.172057,6
709,C1C2C1N1CC21,1.5349,52.0,-0.2206,0.0711,0.2917,0.109407,18.623,-249.257629,-249.253018,-249.252074,-249.285119,6
710,N1C2C1C1NC21,2.8506,48.92,-0.2009,0.0708,0.2717,0.097677,18.091,-265.289023,-265.284536,-265.283592,-265.316426,6
711,N1C2C1C1OC21,3.3094,44.98,-0.2233,0.0552,0.2785,0.085037,17.268,-285.174014,-285.169639,-285.168695,-285.20136,6
712,O1C2C1C1OC21,3.1711,41.15,-0.256,0.0396,0.2955,0.072361,16.443,-305.057353,-305.053089,-305.052145,-305.084646,6
713,C1C2C3C1CN23,1.7558,52.12,-0.2359,0.0934,0.3294,0.110586,17.203,-249.280474,-249.276201,-249.275257,-249.307696,6
714,C1C2C3CC1C23,0.2808,55.83,-0.2442,0.1074,0.3515,0.122208,18.147,-233.24225,-233.237852,-233.236908,-233.269547,6
715,C1C2C3CC1N23,1.6922,52.04,-0.2409,0.0905,0.3314,0.110858,17.15,-249.292101,-249.287806,-249.286862,-249.319353,6
716,C1C2C3CN1C23,1.6597,52.16,-0.2238,0.0883,0.3121,0.110471,17.297,-249.269471,-249.265191,-249.264247,-249.29668,6
717,C1C2C3OC1C23,1.7566,48.29,-0.2298,0.084,0.3137,0.097855,16.78,-269.154939,-269.150758,-269.149814,-269.182103,6
718,C12C3C1C1C2C31,0.0001,51.49,-0.2242,0.085,0.3092,0.097379,16.7,-231.975652,-231.971606,-231.970662,-232.002516,6
719,C12C3C1N1C2C31,1.9051,47.5,-0.2152,0.0669,0.2821,0.085878,15.652,-248.018573,-248.014653,-248.013709,-248.045371,6
720,c1ccnnc1,3.9853,48.99,-0.2329,-0.0503,0.1826,0.076104,15.478,-264.226909,-264.222683,-264.221738,-264.254291,6
721,c1cnnnc1,4.753,45.02,-0.2556,-0.0696,0.186,0.063368,14.974,-280.24835,-280.244113,-280.243169,-280.275768,6
722,c1nncnn1,0.0004,41.23,-0.2475,-0.1121,0.1355,0.051463,14.117,-296.285473,-296.281268,-296.280324,-296.312924,6
723,c1ncnnn1,2.5272,40.74,-0.2631,-0.1005,0.1627,0.051491,14.143,-296.296482,-296.292265,-296.291321,-296.323929,6
724,c1cnnnn1,4.38,41.36,-0.2639,-0.0979,0.166,0.050401,14.62,-296.265627,-296.261303,-296.260359,-296.293176,6
725,Cc1ccn[nH]1,2.6766,51.32,-0.2317,0.026,0.2577,0.09876,19.333,-265.44066,-265.435164,-265.43422,-265.469825,6
726,Cc1ccno1,3.1194,48.06,-0.2527,-0.0071,0.2456,0.08558,18.293,-285.293918,-285.288674,-285.28773,-285.322634,6
727,Cc1cnn[nH]1,4.8091,47.65,-0.251,0.0018,0.2527,0.086723,18.283,-281.476832,-281.471555,-281.470611,-281.50559,6
728,Cc1cnno1,4.0664,44.67,-0.2707,-0.0356,0.2351,0.073075,17.83,-301.335636,-301.330443,-301.329499,-301.364219,6
729,Cc1c[nH]nc1,2.2444,51.05,-0.2321,0.028,0.2601,0.098771,19.376,-265.437885,-265.43239,-265.431446,-265.467001,6
730,Cc1c[nH]nn1,4.1169,47.56,-0.2499,0.0027,0.2526,0.086525,18.403,-281.476938,-281.471586,-281.470642,-281.506126,6
731,Cc1cnoc1,3.2522,47.4,-0.2549,-0.008,0.247,0.08571,18.255,-285.288405,-285.283174,-285.28223,-285.317103,6
732,Cc1conn1,3.6981,44.18,-0.2697,-0.0371,0.2326,0.073073,17.814,-301.332569,-301.327367,-301.326423,-301.361273,6
733,Cc1[nH]ncn1,3.1055,46.94,-0.2565,0.011,0.2675,0.087311,18.063,-281.505078,-281.499734,-281.49879,-281.534576,6
734,Cc1ncno1,1.8949,43.55,-0.2874,-0.0235,0.2639,0.074104,17.122,-301.359287,-301.354167,-301.353223,-301.388116,6
735,Cc1cc[nH]n1,1.9119,51.26,-0.2393,0.0296,0.2689,0.098676,19.456,-265.440996,-265.435575,-265.43463,-265.469779,6
736,Cc1nc[nH]n1,2.3091,47.01,-0.2566,0.0134,0.27,0.087309,18.13,-281.504745,-281.499538,-281.498594,-281.533357,6
737,Cc1cn[nH]n1,0.5006,47.14,-0.2584,0.0012,0.2596,0.087282,18.12,-281.482952,-281.47767,-281.476726,-281.511891,6
738,Cc1n[nH]nn1,2.0655,43.44,-0.2882,-0.0242,0.264,0.075037,17.141,-297.52358,-297.518433,-297.517488,-297.55255,6
739,Cc1ccon1,2.8649,47.54,-0.2618,-0.0052,0.2566,0.085647,18.326,-285.292217,-285.28705,-285.286106,-285.320703,6
740,Cc1ncon1,1.0701,43.3,-0.2916,-0.0228,0.2687,0.074202,17.13,-301.357553,-301.352551,-301.351607,-301.385939,6
741,Cc1cnon1,3.7027,43.87,-0.3017,-0.0417,0.26,0.073559,17.396,-301.316399,-301.311329,-301.310385,-301.344913,6
742,Cc1nnon1,2.7404,40.37,-0.3198,-0.0698,0.25,0.061106,16.782,-317.361117,-317.356099,-317.355155,-317.389628,6
743,Cn1cccn1,2.2871,51.67,-0.2378,0.0247,0.2625,0.098746,18.727,-265.433051,-265.427628,-265.426683,-265.462467,6
744,Cn1ccnn1,4.458,47.81,-0.2576,0.0014,0.2591,0.086738,17.769,-281.469893,-281.46469,-281.463746,-281.498675,6
745,Cn1cncn1,3.1995,47.14,-0.2624,0.0091,0.2716,0.0876,17.404,-281.495234,-281.490084,-281.48914,-281.523946,6
746,Cn1cnnc1,5.9568,46.86,-0.2491,0.0168,0.2659,0.086813,17.816,-281.482892,-281.477525,-281.476581,-281.512576,6
747,Cn1cnnn1,5.7041,43.54,-0.2827,-0.0149,0.2678,0.074633,16.822,-297.510804,-297.505584,-297.50464,-297.5407,6
748,Cn1nccn1,0.4905,47.91,-0.2587,-0.0011,0.2577,0.087299,17.47,-281.476967,-281.471735,-281.470791,-281.506215,6
749,Cn1ncnn1,2.7916,43.9,-0.2907,-0.0245,0.2662,0.075306,16.511,-297.516418,-297.511409,-297.510464,-297.545036,6
750,Cn1nnnn1,4.7538,40.22,-0.3198,-0.0474,0.2723,0.062337,15.918,-313.537245,-313.532152,-313.531208,-313.567192,6
751,N=C1NC=NO1,3.3378,41.36,-0.2313,-0.0026,0.2287,0.063044,16.918,-317.396153,-317.391436,-317.390492,-317.424066,6
752,N=C1NN=NN1,1.4387,41.35,-0.2243,-0.0198,0.2045,0.063337,17.538,-313.554802,-313.549799,-313.548855,-313.582997,6
753,N=C1OC=NO1,1.7372,37.52,-0.2634,-0.0221,0.2413,0.050594,15.318,-337.265273,-337.260902,-337.259958,-337.292965,6
754,N=C1ON=NO1,1.3883,34.59,-0.2947,-0.0759,0.2189,0.037566,14.861,-353.269456,-353.265112,-353.264168,-353.297148,6
755,c1cn[nH]c1N,3.385,47.71,-0.206,0.038,0.244,0.087866,19.271,-281.48553,-281.480242,-281.479298,-281.513921,6
756,c1cnoc1N,3.8286,44.81,-0.218,0.0127,0.2307,0.0748,18.261,-301.343578,-301.338618,-301.337674,-301.371585,6
757,c1c([nH]nn1)N,5.383,44.26,-0.2234,0.0126,0.236,0.075741,18.253,-297.520999,-297.515908,-297.514964,-297.549226,6
758,c1c(onn1)N,5.0217,41.95,-0.2338,-0.0171,0.2167,0.061867,18.297,-317.386479,-317.381399,-317.380455,-317.414547,6
759,c1c(cn[nH]1)N,2.6547,47.66,-0.1956,0.0301,0.2257,0.087859,19.37,-281.480583,-281.475278,-281.474334,-281.509007,6
760,c1c(nn[nH]1)N,4.0185,44.3,-0.2126,0.0044,0.217,0.075973,18.15,-297.523583,-297.518606,-297.517662,-297.55163,6
761,c1c(con1)N,3.9291,44.15,-0.2186,-0.0048,0.2138,0.074853,18.119,-301.330754,-301.325742,-301.324798,-301.358946,6
762,c1c(nno1)N,4.0976,40.94,-0.2311,-0.0346,0.1965,0.062456,17.458,-317.377404,-317.372496,-317.371552,-317.405485,6
763,c1nc([nH]n1)N,3.6291,43.39,-0.2268,0.0283,0.255,0.076735,17.921,-297.554699,-297.549748,-297.548803,-297.582689,6
764,c1nc(on1)N,3.0643,40.19,-0.2475,0.0015,0.249,0.063595,17.011,-317.41389,-317.409159,-317.408214,-317.441698,6
765,c1c[nH]nc1N,1.7832,47.71,-0.2006,0.0347,0.2353,0.088014,19.284,-281.489179,-281.48403,-281.483086,-281.517285,6
766,c1[nH]nc(n1)N,1.9435,43.5,-0.2143,0.0189,0.2332,0.076774,17.915,-297.555801,-297.550925,-297.549981,-297.583688,6
767,c1c(n[nH]n1)N,1.525,43.82,-0.2181,0.006,0.2241,0.076571,18.02,-297.530335,-297.525359,-297.524415,-297.558364,6
768,c1(n[nH]nn1)N,2.3205,40.14,-0.2385,-0.0191,0.2194,0.064539,16.955,-313.573888,-313.56915,-313.568206,-313.6017,6
769,c1conc1N,3.1792,44.1,-0.2328,0.0029,0.2357,0.07509,17.997,-301.341304,-301.336451,-301.335506,-301.36923,6
770,c1nc(no1)N,1.8006,39.9,-0.2447,-0.0138,0.2309,0.06371,16.859,-317.409527,-317.404846,-317.403902,-317.437319,6
771,c1c(non1)N,4.3899,40.64,-0.2516,-0.0343,0.2173,0.062933,17.141,-317.364547,-317.359794,-317.35885,-317.392436,6
772,c1(nnon1)N,3.6429,37.11,-0.2663,-0.0625,0.2038,0.050629,16.477,-333.411326,-333.406666,-333.405722,-333.439115,6
773,c1[nH]c(=O)[nH]n1,2.7251,39.58,-0.2283,0.0138,0.2421,0.064276,16.736,-317.447668,-317.44298,-317.442036,-317.475538,6
774,c1[nH]c(=O)on1,5.0233,36.38,-0.2655,-0.0128,0.2527,0.05129,15.501,-337.302324,-337.297902,-337.296958,-337.330027,6
775,c1(=O)[nH]nn[nH]1,0.3207,36.4,-0.261,-0.0285,0.2325,0.051932,15.761,-333.464063,-333.459537,-333.458592,-333.491833,6
776,c1(=O)[nH]nno1,2.925,33.27,-0.2987,-0.059,0.2397,0.038735,14.809,-353.321142,-353.31678,-353.315835,-353.348826,6
777,c1noc(=O)o1,3.3641,32.83,-0.2998,-0.0327,0.2672,0.038724,14.093,-357.171724,-357.167571,-357.166627,-357.199275,6
778,c1(=O)onno1,1.0079,30.02,-0.3348,-0.088,0.2469,0.025718,13.622,-373.17391,-373.16979,-373.168845,-373.201448,6
779,c1cn[nH]c1O,2.8587,43.41,-0.2185,0.0394,0.258,0.075424,18.193,-301.36359,-301.358611,-301.357667,-301.391634,6
780,c1c(cn[nH]1)O,0.8594,43.61,-0.2132,0.0237,0.2369,0.075398,18.266,-301.357437,-301.352423,-301.351479,-301.385553,6
781,c1c(nn[nH]1)O,2.8417,40.29,-0.2326,-0.0042,0.2284,0.063735,16.777,-317.402836,-317.398234,-317.39729,-317.43057,6
782,c1nc([nH]n1)O,2.1239,39.16,-0.2453,0.025,0.2703,0.064546,16.463,-317.434422,-317.429848,-317.428904,-317.462134,6
783,c1c[nH]nc1O,2.1199,43.57,-0.2207,0.0271,0.2478,0.075725,17.982,-301.369263,-301.364445,-301.363501,-301.397117,6
784,c1[nH]nc(n1)O,2.8755,39.4,-0.2392,0.0082,0.2475,0.064531,16.443,-317.433049,-317.428506,-317.427562,-317.460725,6
785,c1c(n[nH]n1)O,1.2703,39.79,-0.2405,-0.0028,0.2377,0.064229,16.703,-317.408548,-317.403907,-317.402963,-317.436318,6
786,c1(n[nH]nn1)O,0.8171,36.17,-0.269,-0.0312,0.2378,0.052337,15.375,-333.449362,-333.444983,-333.444039,-333.476952,6
787,c1conc1O,1.6519,40.1,-0.2581,-0.0063,0.2518,0.062841,16.549,-321.219665,-321.215152,-321.214207,-321.247368,6
788,c1nc(no1)O,2.7179,35.95,-0.2744,-0.0275,0.2469,0.0514,15.356,-337.28389,-337.279525,-337.27858,-337.311504,6
789,c1(nnon1)O,2.5588,33.31,-0.3005,-0.0778,0.2227,0.038285,14.948,-353.283458,-353.279122,-353.278177,-353.311065,6
790,CC#CC(=NO)C,0.9081,69.69,-0.2248,-0.0214,0.2034,0.110277,28.751,-324.519277,-324.510558,-324.509614,-324.554872,7
791,CC(=NO)CC#C,0.4796,62.57,-0.2492,0.0065,0.2556,0.110179,28.728,-324.50612,-324.49791,-324.496966,-324.539,7
792,CC(=NO)CC#N,3.5818,57.7,-0.2661,-0.0126,0.2536,0.099907,26.606,-340.613712,-340.605857,-340.604913,-340.646583,7
793,CC(=NO)CC=O,2.0372,58.32,-0.2459,-0.0382,0.2077,0.110176,27.474,-361.684892,-361.676647,-361.675703,-361.718785,7
794,CC(=NO)CCO,0.8991,60.51,-0.2419,0.0103,0.2523,0.134383,29.947,-362.871515,-362.862829,-362.861885,-362.905081,7
795,CCCC(=NO)C,0.7013,67.93,-0.2382,0.0178,0.256,0.157642,31.298,-326.951186,-326.942216,-326.941272,-326.984994,7
796,CC(=NO)COC,0.7169,60.44,-0.2497,0.0055,0.2552,0.134033,29.454,-362.862736,-362.854073,-362.853129,-362.8963,7
797,CC(=NO)C(=NO)C,0.0,71.35,-0.2278,-0.0326,0.1952,0.127289,32.871,-416.988831,-416.979509,-416.978565,-417.023066,8
798,CC(=NO)C(=O)N,3.3526,54.53,-0.2537,-0.0387,0.215,0.100061,27.696,-377.773452,-377.765448,-377.764504,-377.805944,7
799,CC(C)C(=NO)C,0.5991,67.04,-0.2393,0.0188,0.2581,0.157266,31.926,-326.951067,-326.942156,-326.941212,-326.984134,7
800,CC(O)C(C)=NO,1.4965,60.35,-0.2437,0.0114,0.255,0.133694,30.765,-362.875317,-362.866609,-362.865665,-362.908204,7
801,CC1CC(C1)=NO,1.0383,65.04,-0.2394,0.0102,0.2496,0.135534,27.432,-325.72997,-325.722501,-325.721557,-325.761646,7
802,CN1CC(=NO)C1,0.896,62.27,-0.2202,0.0053,0.2255,0.123935,26.31,-341.759398,-341.752112,-341.751167,-341.790591,7
803,ON=C1CC(O)C1,1.6073,57.9,-0.2421,0.0067,0.2488,0.111964,26.231,-361.653332,-361.646166,-361.645221,-361.684535,7
804,C#CC(=NO)C#C,0.468,62.61,-0.2418,-0.0602,0.1816,0.063418,25.689,-322.057728,-322.05057,-322.049625,-322.088638,7
805,CCC(=NO)C#C,0.6625,64.81,-0.2383,-0.031,0.2072,0.110998,28.334,-324.505365,-324.497426,-324.496481,-324.537589,7
806,C#CC(=NO)CO,1.7906,57.99,-0.237,-0.0314,0.2056,0.086869,27.341,-360.421732,-360.413882,-360.412938,-360.453809,7
807,CCC(=NO)CC,0.6108,67.1,-0.2392,0.0153,0.2545,0.158157,31.175,-326.949535,-326.940745,-326.939801,-326.982785,7
808,CCC(=NO)CO,2.0392,59.69,-0.2503,0.0051,0.2553,0.13466,29.764,-362.87271,-362.864226,-362.863282,-362.905493,7
809,CC1CCC1=NO,0.8203,64.68,-0.24,0.0099,0.2499,0.135736,27.399,-325.729906,-325.722384,-325.72144,-325.76154,7
810,CC1NCC1=NO,1.1445,61.33,-0.2291,0.004,0.2331,0.124472,26.634,-341.767606,-341.760258,-341.759314,-341.798909,7
811,CC1OCC1=NO,1.103,57.57,-0.2477,-0.0022,0.2454,0.111826,25.694,-361.648305,-361.641082,-361.640138,-361.679561,7
812,ON=C1CCC1O,0.9638,57.41,-0.2503,-0.002,0.2483,0.111986,26.249,-361.65225,-361.644826,-361.643881,-361.684083,7
813,C1C=CCC1=NO,0.6622,61.44,-0.2347,0.011,0.2457,0.113734,24.048,-324.550139,-324.543733,-324.542789,-324.580435,7
814,C1CC(=NO)C=C1,1.3282,64.84,-0.2178,-0.0249,0.1929,0.114241,23.956,-324.555069,-324.548544,-324.5476,-324.585842,7
815,C1C(=NO)C=CN1,2.4693,61.8,-0.1873,-0.0122,0.1751,0.103108,23.572,-340.601771,-340.595453,-340.594509,-340.631769,7
816,C1CCC(=NO)C1,0.9192,63.6,-0.2369,0.0136,0.2505,0.137803,25.597,-325.758431,-325.751655,-325.750711,-325.789148,7
817,C1COCC1=NO,1.01,56.58,-0.2485,0.0026,0.2511,0.113817,23.976,-361.673369,-361.666802,-361.665858,-361.703919,7
818,CC(=NO)C1CC1,0.6127,64.26,-0.2304,0.0138,0.2442,0.135269,28.125,-325.72807,-325.720165,-325.719221,-325.760836,7
819,CC(=NO)C1CN1,1.6908,60.85,-0.2316,0.0017,0.2333,0.124288,27.007,-341.769746,-341.76207,-341.761126,-341.802021,7
820,CC(=NO)C1CO1,1.5017,57.93,-0.2458,-0.0027,0.2432,0.111634,26.237,-361.650084,-361.642701,-361.641757,-361.681597,7
821,ON=C1CC2CC12,1.2435,61.76,-0.23,0.0164,0.2464,0.113561,23.968,-324.502429,-324.496159,-324.495215,-324.532357,7
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824,ON=C1CN2CC12,0.9303,58.41,-0.2324,0.002,0.2344,0.101956,22.984,-340.537496,-340.531385,-340.530441,-340.567299,7
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837,Cc1cc([nH]c1)N,1.4975,64.21,-0.1791,0.0592,0.2383,0.126516,26.66,-304.73536,-304.728088,-304.727144,-304.766384,7
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840,Cc1cc(oc1)N,1.5216,60.58,-0.1811,0.045,0.2261,0.114088,25.418,-324.608363,-324.601467,-324.600523,-324.638872,7
841,Cc1coc(n1)N,1.5474,56.14,-0.2026,0.0352,0.2377,0.103063,24.035,-340.678945,-340.67244,-340.671496,-340.708998,7
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843,Cc1c[nH]c(n1)C,3.2012,64.01,-0.206,0.0397,0.2457,0.125973,25.66,-304.75578,-304.748592,-304.747648,-304.787046,7
844,Cc1coc(n1)C,1.0064,59.82,-0.2274,0.014,0.2414,0.113597,24.251,-324.627681,-324.620808,-324.619864,-324.658563,7
845,Cc1nc(co1)N,1.2965,56.39,-0.1971,0.0174,0.2145,0.1028,24.134,-340.674744,-340.668051,-340.667106,-340.705321,7
846,Cc1[nH]cc(n1)O,2.949,56.23,-0.1921,0.0343,0.2263,0.10294,24.217,-340.683837,-340.677145,-340.676201,-340.714865,7
847,Cc1nc(co1)O,1.1474,52.27,-0.2136,0.0085,0.2221,0.090513,22.795,-360.554015,-360.547651,-360.546706,-360.584384,7
848,c1c(c[nH]c1N)N,1.9695,60.5,-0.1637,0.0612,0.225,0.115518,26.699,-320.778636,-320.771439,-320.770495,-320.80942,7
849,c1c(coc1N)N,2.4064,56.9,-0.1699,0.0513,0.2213,0.103242,25.359,-340.652252,-340.645531,-340.644587,-340.682369,7
850,c1c(c[nH]c1N)O,2.2284,56.13,-0.174,0.0553,0.2293,0.102905,25.73,-340.65658,-340.649529,-340.648585,-340.687437,7
851,c1c(coc1N)O,2.7516,52.68,-0.1779,0.0453,0.2232,0.090519,24.468,-360.528914,-360.522283,-360.521339,-360.559077,7
852,c1c(c[nH]c1O)N,1.1622,55.95,-0.1633,0.0709,0.2342,0.102791,26.127,-340.657508,-340.65047,-340.649526,-340.687921,7
853,c1c(nc([nH]1)O)N,1.7543,51.9,-0.1739,0.0622,0.2361,0.092224,24.196,-356.732791,-356.726366,-356.725421,-356.762581,7
854,c1c(nc(o1)O)N,2.3447,48.16,-0.195,0.0349,0.2299,0.079813,22.672,-376.600944,-376.594888,-376.593944,-376.63045,7
855,c1c(nc(o1)N)N,2.1678,52.57,-0.182,0.0417,0.2236,0.092273,23.972,-356.726146,-356.719817,-356.718873,-356.75582,7
856,c1c(nc([nH]1)N)O,3.1172,52.28,-0.1786,0.0495,0.2281,0.092282,24.096,-356.732185,-356.72579,-356.724846,-356.761938,7
857,c1c(nc(o1)N)O,2.3094,48.44,-0.1945,0.0344,0.2288,0.07996,22.685,-376.605641,-376.59963,-376.598686,-376.635072,7
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860,Cc1ccc([nH]1)C,1.8965,68.88,-0.1849,0.0493,0.2342,0.137479,26.775,-288.692943,-288.685603,-288.684659,-288.724105,7
861,Cc1ccc(o1)C,0.1269,64.89,-0.2015,0.0273,0.2289,0.124938,25.372,-308.565933,-308.558908,-308.557964,-308.596797,7
862,Cc1ccc([nH]1)N,1.4242,64.74,-0.1766,0.0551,0.2317,0.126563,26.483,-304.737186,-304.729942,-304.728998,-304.768244,7
863,Cc1ccc(o1)N,1.3555,61.51,-0.1764,0.0421,0.2186,0.114106,25.24,-324.611571,-324.604717,-324.603773,-324.642046,7
864,Cc1ccc([nH]1)O,0.8444,60.4,-0.1738,0.0626,0.2364,0.113974,25.805,-324.615795,-324.608802,-324.607858,-324.646355,7
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866,Cc1cnc(o1)N,1.9777,56.83,-0.1993,0.0322,0.2315,0.103202,23.815,-340.679724,-340.673242,-340.672298,-340.709771,7
867,Cc1cnc([nH]1)O,2.3274,55.95,-0.1961,0.0513,0.2474,0.103349,23.91,-340.685408,-340.678933,-340.677989,-340.715468,7
868,Cc1cnc(o1)O,0.7781,52.25,-0.2163,0.0262,0.2425,0.091041,22.317,-360.557411,-360.551281,-360.550336,-360.587232,7
869,Cc1ncc(o1)N,2.5916,57.19,-0.196,0.0257,0.2217,0.102764,24.011,-340.673967,-340.667285,-340.666341,-340.704398,7
870,Cc1[nH]c(cn1)O,2.6666,56.19,-0.1933,0.0472,0.2404,0.102709,24.382,-340.676441,-340.669701,-340.668757,-340.70692,7
871,c1cc([nH]c1N)N,0.3173,60.48,-0.171,0.0618,0.2327,0.115679,26.191,-320.781098,-320.773963,-320.773018,-320.812029,7
872,c1cc(oc1N)N,2.0265,57.35,-0.1783,0.0406,0.2189,0.103132,24.934,-340.656176,-340.649457,-340.648513,-340.686492,7
873,c1cc([nH]c1N)O,0.343,55.88,-0.1749,0.0646,0.2395,0.102908,25.469,-340.65962,-340.652573,-340.651629,-340.69137,7
874,c1cc(oc1N)O,2.0293,52.69,-0.1916,0.0354,0.227,0.090593,23.908,-360.534222,-360.527751,-360.526806,-360.564276,7
875,c1c(oc(n1)N)N,2.9043,52.81,-0.2014,0.0306,0.232,0.092201,23.545,-356.724041,-356.71771,-356.716766,-356.753876,7
876,c1c([nH]c(n1)O)N,1.9578,51.7,-0.1914,0.055,0.2464,0.092363,23.632,-356.72869,-356.722257,-356.721312,-356.758866,7
877,c1c(oc(n1)O)N,1.1577,48.35,-0.2191,0.0241,0.2432,0.080017,22.048,-376.602183,-376.596199,-376.595255,-376.631802,7
878,c1cc([nH]c1O)O,0.4363,51.65,-0.1637,0.0726,0.2363,0.09023,25.03,-360.536972,-360.53016,-360.529215,-360.567257,7
879,c1c([nH]c(n1)O)O,1.5885,47.59,-0.1858,0.0621,0.2479,0.079713,22.992,-376.605347,-376.599148,-376.598203,-376.635026,7
880,CC1=CNC(=N)O1,3.5255,57.83,-0.1875,0.0349,0.2224,0.102241,24.249,-340.667287,-340.660561,-340.659617,-340.697882,7
881,Cc1c[nH]c(=O)[nH]1,3.995,56.15,-0.1889,0.0448,0.2337,0.103178,24.236,-340.702898,-340.696288,-340.695344,-340.73311,7
882,Cc1c[nH]c(=O)o1,4.7534,52.51,-0.2119,0.0277,0.2397,0.090742,22.713,-360.576433,-360.57016,-360.569216,-360.606411,7
883,CC1=COC(=N)N1,3.7223,57.33,-0.1893,0.035,0.2243,0.102362,24.234,-340.665581,-340.658927,-340.657983,-340.695967,7
884,CC1=COC(=N)O1,3.9101,53.41,-0.2175,0.0207,0.2382,0.090314,22.302,-360.537947,-360.531853,-360.530908,-360.56777,7
885,Cc1coc(=O)[nH]1,5.1359,52.05,-0.2139,0.0278,0.2418,0.090834,22.67,-360.574465,-360.568217,-360.567273,-360.604415,7
886,Cc1coc(=O)o1,4.8929,48.41,-0.2414,0.0124,0.2538,0.078484,21.041,-380.446861,-380.440987,-380.440042,-380.476551,7
887,NC1=CNC(=N)O1,4.0951,53.96,-0.176,0.0503,0.2263,0.091449,24.017,-356.710498,-356.704045,-356.703101,-356.740474,7
888,c1c([nH]c(=O)[nH]1)N,4.7064,52.31,-0.1795,0.0543,0.2338,0.092148,24.112,-356.745773,-356.739247,-356.738303,-356.775816,7
889,c1c(oc(=O)[nH]1)N,5.1829,48.82,-0.1911,0.0466,0.2378,0.07952,22.864,-376.620836,-376.614507,-376.613563,-376.65086,7
890,NC1=COC(=N)O1,3.0803,49.51,-0.2198,0.0181,0.2379,0.079235,22.003,-376.582598,-376.576571,-376.575627,-376.612425,7
891,c1c([nH]c(=O)o1)N,5.6891,48.4,-0.2028,0.0398,0.2427,0.079953,22.423,-376.617653,-376.611591,-376.610647,-376.647296,7
892,c1c(oc(=O)o1)N,5.5589,44.88,-0.2178,0.0334,0.2512,0.067459,21.033,-396.491525,-396.485743,-396.484799,-396.521021,7
893,OC1=CNC(=N)O1,2.3767,49.46,-0.1858,0.0486,0.2344,0.078652,23.144,-376.587741,-376.58136,-376.580416,-376.617825,7
894,c1c([nH]c(=O)[nH]1)O,4.6832,47.88,-0.1833,0.0512,0.2345,0.079218,23.522,-376.622507,-376.61597,-376.615026,-376.652743,7
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896,OC1=COC(=N)N1,4.0805,49.23,-0.1871,0.0426,0.2297,0.078724,23.206,-376.585,-376.578618,-376.577674,-376.615192,7
897,OC1=COC(=N)O1,2.3081,45.36,-0.2123,0.0416,0.2538,0.066442,21.359,-396.458774,-396.452748,-396.451803,-396.488863,7
898,c1c(oc(=O)o1)O,3.6671,40.61,-0.2319,0.0286,0.2605,0.054586,20.117,-416.367317,-416.36152,-416.360576,-416.397228,7
899,Cc1ccn(c1)C,1.8384,68.21,-0.1961,0.0494,0.2455,0.137493,26.255,-288.680991,-288.67366,-288.672716,-288.712459,7
900,Cn1ccc(c1)N,1.8575,64.76,-0.1719,0.0525,0.2244,0.126581,26.188,-304.724431,-304.71724,-304.716296,-304.755642,7
901,Cn1ccc(c1)O,1.7744,60.31,-0.1841,0.0475,0.2317,0.114013,25.235,-324.602433,-324.595443,-324.594499,-324.633577,7
902,Cc1cn(cn1)C,3.5741,63.83,-0.2122,0.0367,0.249,0.12626,24.914,-304.743934,-304.736809,-304.735865,-304.775338,7
903,Cn1cc(nc1)N,3.1927,60.5,-0.1822,0.0386,0.2207,0.115616,24.717,-320.79136,-320.784536,-320.783592,-320.821974,7
904,Cn1cc(nc1)O,3.0931,56.09,-0.1973,0.0318,0.229,0.103405,23.4,-340.672417,-340.665966,-340.665022,-340.70269,7
905,N=C1C=COC=N1,3.2038,55.61,-0.2413,-0.0317,0.2096,0.081241,19.406,-339.459869,-339.454631,-339.453687,-339.488948,7
906,N=C1N=CNC=N1,6.8848,55.72,-0.2328,-0.0391,0.1937,0.081923,19.719,-335.643923,-335.638467,-335.637523,-335.67368,7
907,N=C1N=COC=N1,4.1255,51.09,-0.2655,-0.0496,0.2159,0.069314,18.417,-355.514134,-355.508965,-355.508021,-355.543475,7
908,c1c[nH]ccc1=O,6.5185,58.94,-0.2147,-0.0104,0.2043,0.093386,20.814,-323.433262,-323.427849,-323.426905,-323.462306,7
909,c1c[nH]cnc1=O,7.3926,54.43,-0.2323,-0.0284,0.2039,0.081579,19.72,-339.489014,-339.483703,-339.482759,-339.518156,7
910,c1coccc1=O,3.7714,54.33,-0.2372,-0.0374,0.1998,0.080615,19.508,-343.296547,-343.291344,-343.2904,-343.325521,7
911,c1cocnc1=O,4.7817,49.87,-0.2557,-0.0481,0.2076,0.068731,18.555,-359.354596,-359.349462,-359.348518,-359.383694,7
912,c1nc(=O)nco1,5.2453,45.42,-0.2737,-0.0602,0.2136,0.056738,17.612,-375.410333,-375.405204,-375.40426,-375.440082,7
913,N=C1NC=NC=N1,2.5204,55.13,-0.2379,-0.0605,0.1774,0.082644,19.148,-335.656557,-335.651353,-335.650409,-335.685593,7
914,N=C1OC=CC=C1,3.2154,61.04,-0.2142,-0.0473,0.167,0.092406,20.68,-323.407987,-323.402581,-323.401637,-323.437096,7
915,N=C1OC=CC=N1,4.7952,56.62,-0.2368,-0.069,0.1678,0.080364,19.747,-339.455981,-339.45062,-339.449675,-339.485369,7
916,N=C1OC=CN=C1,2.6467,57.0,-0.2342,-0.0702,0.164,0.080481,19.72,-339.450073,-339.444769,-339.443825,-339.47919,7
917,N=C1OC=NC=C1,1.2327,56.03,-0.2407,-0.0592,0.1815,0.080879,19.562,-339.465889,-339.460617,-339.459673,-339.49494,7
918,N=C1OC=NC=N1,3.1519,51.37,-0.2666,-0.0812,0.1854,0.068918,18.636,-355.516778,-355.511553,-355.510609,-355.54606,7
919,c1cc[nH]c(=O)c1,4.0148,59.34,-0.2165,-0.0382,0.1783,0.093535,20.367,-323.448965,-323.443695,-323.442751,-323.477888,7
920,c1c[nH]c(=O)nc1,5.7625,54.88,-0.2398,-0.0592,0.1806,0.081719,19.314,-339.498757,-339.49358,-339.492636,-339.527754,7
921,c1cncc(=O)[nH]1,3.9263,55.68,-0.2327,-0.0614,0.1713,0.08157,19.446,-339.489875,-339.484713,-339.483769,-339.51876,7
922,c1cnc[nH]c1=O,2.1772,54.42,-0.2462,-0.0495,0.1966,0.082053,19.155,-339.50409,-339.49897,-339.498026,-339.532954,7
923,c1[nH]c(=O)ncn1,4.2703,49.71,-0.2704,-0.0708,0.1996,0.070235,18.158,-355.556836,-355.551792,-355.550848,-355.585782,7
924,c1ccoc(=O)c1,4.4021,55.47,-0.2389,-0.06,0.1788,0.080268,19.65,-343.312201,-343.306972,-343.306028,-343.34119,7
925,c1cnc(=O)oc1,5.4728,51.09,-0.2659,-0.0815,0.1844,0.068208,18.79,-359.361259,-359.356051,-359.355107,-359.390504,7
926,c1coc(=O)cn1,3.0076,51.72,-0.2579,-0.0857,0.1722,0.068294,18.71,-359.351415,-359.346295,-359.345351,-359.380383,7
927,c1cncoc1=O,2.3383,50.57,-0.2693,-0.0727,0.1966,0.06869,18.589,-359.369049,-359.363934,-359.36299,-359.398,7
928,c1ncoc(=O)n1,3.3389,45.97,-0.2954,-0.0947,0.2008,0.05672,17.728,-375.420808,-375.415714,-375.41477,-375.449982,7
929,Cc1ccccc1,0.325,69.91,-0.2361,0.0045,0.2407,0.127387,23.31,-271.458576,-271.452298,-271.451354,-271.490149,7
930,Cc1ccncc1,2.5781,65.39,-0.2489,-0.0177,0.2312,0.115921,22.167,-287.507193,-287.501083,-287.500139,-287.538062,7
931,Cc1cccnc1,2.344,65.6,-0.248,-0.0209,0.2272,0.115957,22.184,-287.506415,-287.500353,-287.499409,-287.536739,7
932,Cc1cnccn1,0.5825,61.88,-0.2438,-0.0469,0.1969,0.103975,21.298,-303.553222,-303.547289,-303.546344,-303.583364,7
933,Cc1cncnc1,2.678,60.88,-0.2478,-0.0379,0.2099,0.104175,21.246,-303.556846,-303.550797,-303.549852,-303.588065,7
934,Cc1ccccn1,1.7418,65.77,-0.2473,-0.0197,0.2276,0.115841,22.248,-287.508781,-287.502724,-287.50178,-287.539114,7
935,Cc1ncccn1,1.565,61.2,-0.2443,-0.0361,0.2082,0.103946,21.333,-303.560907,-303.554892,-303.553948,-303.591796,7
936,Cc1cnccn1,0.5825,61.88,-0.2438,-0.0469,0.1969,0.103975,21.298,-303.553222,-303.547289,-303.546344,-303.583364,7
937,Cc1ccncn1,2.4107,60.93,-0.2484,-0.0362,0.2122,0.104172,21.248,-303.56035,-303.554385,-303.553441,-303.590692,7
938,Cc1ncncn1,0.7915,56.17,-0.2666,-0.0481,0.2184,0.092318,20.349,-319.615129,-319.609177,-319.608233,-319.646346,7
939,c1ccc(cc1)N,1.6318,67.3,-0.1991,0.0086,0.2077,0.116849,23.173,-287.509315,-287.503525,-287.502581,-287.538453,7
940,c1cc(cnc1)N,3.1429,63.26,-0.2124,-0.0137,0.1987,0.105287,22.057,-303.556664,-303.55101,-303.550066,-303.585747,7
941,c1cnc(cn1)N,2.024,59.71,-0.2239,-0.0358,0.1881,0.093523,21.085,-319.610683,-319.605193,-319.604249,-319.639659,7
942,c1c(cncn1)N,3.7857,58.89,-0.2275,-0.0332,0.1943,0.093496,21.137,-319.606765,-319.601195,-319.600251,-319.635829,7
943,c1ccnc(c1)N,1.8847,63.35,-0.2112,-0.0104,0.2008,0.105483,21.975,-303.566436,-303.560858,-303.559914,-303.595433,7
944,c1cnc(nc1)N,0.6185,58.83,-0.2261,-0.0272,0.1989,0.093849,21.04,-319.624414,-319.618911,-319.617967,-319.653407,7
945,c1cnc(cn1)N,2.0249,59.71,-0.2239,-0.0357,0.1881,0.093523,21.081,-319.610687,-319.605198,-319.604254,-319.639661,7
946,c1cncnc1N,3.6179,58.46,-0.2369,-0.0189,0.218,0.093894,21.044,-319.62156,-319.616041,-319.615097,-319.650559,7
947,c1ncnc(n1)N,2.6127,53.66,-0.2547,-0.0356,0.2191,0.081891,20.266,-335.683118,-335.677266,-335.676322,-335.713378,7
948,c1ccc(cc1)O,1.255,62.42,-0.2191,0.001,0.2201,0.104479,21.832,-307.387663,-307.382167,-307.381222,-307.416622,7
949,c1cnccc1O,2.6912,58.03,-0.251,-0.0094,0.2417,0.093196,20.501,-323.437779,-323.432484,-323.43154,-323.466639,7
950,c1cc(cnc1)O,3.3459,58.48,-0.2336,-0.0218,0.2118,0.092899,20.718,-323.433551,-323.428186,-323.427242,-323.462458,7
951,c1cnc(cn1)O,1.3923,54.78,-0.2486,-0.0474,0.2013,0.081528,19.287,-339.491316,-339.486232,-339.485288,-339.52006,7
952,c1c(cncn1)O,2.7383,54.08,-0.2509,-0.0425,0.2084,0.081173,19.707,-339.482903,-339.477651,-339.476706,-339.51177,7
953,c1ccnc(c1)O,1.0777,58.38,-0.2342,-0.0209,0.2133,0.093502,20.211,-323.448833,-323.443647,-323.442703,-323.47761,7
954,c1cnc(nc1)O,2.4022,53.76,-0.2562,-0.0416,0.2146,0.081975,19.027,-339.501361,-339.496327,-339.495383,-339.530088,7
955,c1cnc(cn1)O,1.3923,54.78,-0.2486,-0.0474,0.2013,0.081528,19.287,-339.491316,-339.486232,-339.485288,-339.52006,7
956,c1cncnc1O,1.3708,53.65,-0.2607,-0.0323,0.2284,0.082009,19.055,-339.501781,-339.49673,-339.495786,-339.530512,7
957,c1ncnc(n1)O,1.4464,48.86,-0.2773,-0.0535,0.2238,0.070515,17.897,-355.557059,-355.552144,-355.5512,-355.58575,7
958,Cc1cc[nH]c1C,1.7538,67.73,-0.1892,0.0522,0.2415,0.137298,26.923,-288.69006,-288.682557,-288.681613,-288.722085,7
959,Cc1ccoc1C,0.7256,63.61,-0.2067,0.0281,0.2348,0.125018,25.395,-308.561061,-308.553987,-308.553043,-308.592172,7
960,Cc1c(nc[nH]1)C,3.4972,63.54,-0.2061,0.0383,0.2443,0.126183,25.475,-304.752598,-304.745444,-304.7445,-304.783881,7
961,Cc1c(ocn1)C,1.8213,59.48,-0.2264,0.0118,0.2382,0.11377,24.096,-324.624987,-324.618145,-324.617201,-324.655847,7
962,Cc1c(cc[nH]1)N,1.4211,64.04,-0.1744,0.0523,0.2267,0.126463,26.72,-304.73336,-304.72601,-304.725066,-304.764728,7
963,Cc1c(cco1)N,1.5904,60.29,-0.1862,0.0313,0.2175,0.114142,25.193,-324.604397,-324.597486,-324.596542,-324.635134,7
964,Cc1c(nco1)N,1.819,56.25,-0.1969,0.0129,0.2099,0.102952,23.878,-340.671493,-340.664765,-340.663821,-340.702175,7
965,Cc1cc[nH]c1N,1.0524,63.33,-0.1911,0.0569,0.248,0.126567,26.48,-304.735224,-304.727928,-304.726984,-304.76661,7
966,Cc1ccoc1N,1.5911,60.16,-0.1802,0.0407,0.2209,0.11402,25.302,-324.606601,-324.599633,-324.598689,-324.637445,7
967,Cc1c(ocn1)N,2.2985,55.55,-0.2294,0.0104,0.2398,0.102795,23.806,-340.670034,-340.663334,-340.66239,-340.700658,7
968,Cc1c(cc[nH]1)O,1.4469,60.22,-0.1779,0.0499,0.2278,0.113648,26.031,-324.612512,-324.605191,-324.604247,-324.644231,7
969,Cc1c(cco1)O,1.5353,56.4,-0.1959,0.0248,0.2208,0.101384,24.393,-344.481904,-344.475038,-344.474094,-344.512774,7
970,Cc1c(nc[nH]1)O,2.7987,56.22,-0.1912,0.0328,0.224,0.103236,24.024,-340.681309,-340.674722,-340.673778,-340.711601,7
971,Cc1c(nco1)O,0.4735,52.43,-0.2113,0.0055,0.2168,0.09071,22.645,-360.551444,-360.545112,-360.544168,-360.581576,7
972,Cc1cc[nH]c1O,0.8011,59.47,-0.1768,0.0585,0.2353,0.113634,25.999,-324.613156,-324.605898,-324.604954,-324.644885,7
973,Cc1c([nH]cn1)O,2.6012,55.6,-0.194,0.0466,0.2407,0.102517,24.472,-340.673964,-340.667071,-340.666127,-340.704955,7
974,c1coc(c1N)N,1.0632,56.37,-0.1862,0.0306,0.2168,0.10378,24.536,-340.652012,-340.645558,-340.644614,-340.68188,7
975,c1nc(c(o1)N)N,1.5706,52.49,-0.1975,0.0211,0.2186,0.092357,23.293,-356.716094,-356.709739,-356.708794,-356.746043,7
976,c1c[nH]c(c1O)N,0.5059,55.7,-0.1802,0.0547,0.2349,0.103194,25.446,-340.656656,-340.64971,-340.648766,-340.687313,7
977,c1coc(c1O)N,0.8686,52.74,-0.1809,0.0344,0.2153,0.090579,24.081,-360.52561,-360.519011,-360.518067,-360.555895,7
978,c1[nH]c(c(n1)O)N,1.8025,51.68,-0.1938,0.0369,0.2308,0.09253,23.537,-356.725069,-356.718674,-356.71773,-356.755109,7
979,c1nc(c(o1)N)O,0.9287,48.31,-0.2056,0.009,0.2146,0.079623,22.479,-376.594067,-376.587743,-376.586799,-376.624388,7
980,c1c[nH]c(c1N)O,0.4919,55.52,-0.1754,0.0638,0.2392,0.103906,24.818,-340.65899,-340.652523,-340.651579,-340.688806,7
981,c1[nH]c(c(n1)N)O,1.4602,51.67,-0.1938,0.0447,0.2385,0.092694,23.334,-356.722498,-356.716277,-356.715333,-356.752206,7
982,c1coc(c1N)O,0.5369,52.28,-0.1856,0.0309,0.2165,0.090801,23.893,-360.526636,-360.520161,-360.519217,-360.556668,7
983,c1c[nH]c(c1O)O,1.2175,51.73,-0.1747,0.0573,0.232,0.090592,24.676,-360.533083,-360.526491,-360.525547,-360.563056,7
984,c1[nH]c(c(n1)O)O,1.6377,48.07,-0.1804,0.0395,0.2198,0.0793,23.364,-376.599676,-376.593189,-376.592245,-376.629756,7
985,Cc1c[nH]cc1C,1.553,67.02,-0.1946,0.0566,0.2512,0.137461,26.981,-288.688929,-288.68158,-288.680636,-288.720008,7
986,Cc1c[nH]cc1N,1.7114,63.55,-0.1733,0.0597,0.2329,0.126502,26.984,-304.732336,-304.725068,-304.724124,-304.763129,7
987,Cc1c[nH]cc1O,1.7284,59.45,-0.1843,0.0539,0.2382,0.113814,26.093,-324.610229,-324.60306,-324.602116,-324.641094,7
988,Cc1cocc1C,1.0697,62.57,-0.2131,0.0299,0.243,0.125199,25.392,-308.557865,-308.550869,-308.549925,-308.588663,7
989,Cc1cocc1N,1.8042,59.23,-0.1927,0.0345,0.2272,0.114432,25.208,-324.601619,-324.594822,-324.593877,-324.632012,7
990,c1c(c(c[nH]1)N)N,1.2377,59.91,-0.1708,0.064,0.2348,0.115587,26.767,-320.776316,-320.769025,-320.768081,-320.807481,7
991,c1c(c(c[nH]1)O)N,3.1268,55.54,-0.1829,0.0472,0.23,0.103814,24.948,-340.655117,-340.648528,-340.647584,-340.68519,7
992,c1c(c(co1)N)N,1.5036,55.75,-0.1911,0.0401,0.2312,0.103842,24.742,-340.645995,-340.639435,-340.63849,-340.676096,7
993,c1c(c(c[nH]1)O)O,2.9398,51.69,-0.1861,0.0534,0.2395,0.090062,25.271,-360.531175,-360.524066,-360.523122,-360.562402,7
994,Cc1cccn1C,2.0775,67.42,-0.191,0.0511,0.2421,0.137574,26.091,-288.682324,-288.675088,-288.674144,-288.713769,7
995,Cn1cccc1N,1.725,63.78,-0.1817,0.0545,0.2363,0.12689,25.772,-304.72746,-304.720443,-304.719499,-304.758236,7
996,Cn1cccc1O,1.1867,59.45,-0.1787,0.0612,0.24,0.114073,25.178,-324.60605,-324.599064,-324.59812,-324.637077,7
997,Cc1nccn1C,3.7673,62.88,-0.2105,0.0365,0.2471,0.126291,24.819,-304.744503,-304.737403,-304.736458,-304.77634,7
998,Cn1ccnc1O,2.452,55.05,-0.2013,0.0473,0.2485,0.103382,23.333,-340.675814,-340.669226,-340.668282,-340.707078,7
999,Cc1cncn1C,4.0475,62.88,-0.211,0.0372,0.2483,0.126618,24.648,-304.742823,-304.735902,-304.734958,-304.77362,7
1000,Cn1cncc1O,3.2284,55.16,-0.1984,0.047,0.2454,0.103022,23.654,-340.664901,-340.65818,-340.657236,-340.695735,7
1001,Cn1cc[nH]c1=O,3.4953,55.38,-0.1908,0.0385,0.2293,0.103394,23.477,-340.693392,-340.686888,-340.685944,-340.72369,7
1002,CN1C=COC1=N,3.115,56.61,-0.1889,0.0283,0.2172,0.102517,23.322,-340.654874,-340.648235,-340.647291,-340.686744,7
1003,Cn1ccoc1=O,4.5793,51.5,-0.2148,0.0208,0.2355,0.091043,21.876,-360.564233,-360.558066,-360.557121,-360.594356,7
1004,C#Cc1ccc[nH]1,1.6894,67.41,-0.2014,0.0006,0.202,0.0915,22.9,-286.248451,-286.24246,-286.241516,-286.277934,7
1005,C#Cc1ccco1,0.9458,63.52,-0.2176,-0.0207,0.1969,0.078838,21.464,-306.113519,-306.107793,-306.106849,-306.142861,7
1006,C#Cc1cnc[nH]1,3.156,62.39,-0.2202,-0.0122,0.208,0.080209,21.461,-302.306196,-302.300429,-302.299484,-302.335569,7
1007,C#Cc1cnco1,1.2645,58.6,-0.238,-0.035,0.203,0.067576,20.117,-322.172641,-322.167108,-322.166164,-322.201892,7
1008,C#Cc1[nH]ccn1,3.6066,62.77,-0.2204,-0.0156,0.2049,0.080084,21.45,-302.30389,-302.298152,-302.297208,-302.333219,7
1009,C#Cc1ncco1,1.4875,58.76,-0.2403,-0.039,0.2013,0.067428,20.134,-322.169697,-322.16418,-322.163236,-322.198917,7
1010,c1cc([nH]c1)C#N,4.4099,60.82,-0.2336,-0.0234,0.2101,0.081553,20.457,-302.353948,-302.348406,-302.347462,-302.383224,7
1011,c1cc(oc1)C#N,4.7027,56.92,-0.2523,-0.0466,0.2057,0.068754,19.154,-322.216227,-322.210914,-322.20997,-322.245374,7
1012,c1c([nH]cn1)C#N,3.5836,56.07,-0.2551,-0.0376,0.2175,0.070143,19.114,-318.409788,-318.404445,-318.403501,-318.438964,7
1013,c1c(ocn1)C#N,2.7733,52.24,-0.2763,-0.0623,0.214,0.057354,17.914,-338.273162,-338.268017,-338.267072,-338.302227,7
1014,c1cnc([nH]1)C#N,5.4748,56.52,-0.2529,-0.0417,0.2111,0.06991,19.197,-318.406529,-318.401195,-318.400251,-318.435662,7
1015,c1coc(n1)C#N,4.7347,52.55,-0.2753,-0.0673,0.208,0.057098,18.031,-338.268974,-338.263825,-338.262881,-338.298006,7
1016,C#Cc1cc[nH]c1,2.834,65.16,-0.2054,0.0167,0.2222,0.091471,23.043,-286.24688,-286.240878,-286.239934,-286.276357,7
1017,C#Cc1c[nH]cn1,4.1333,61.03,-0.2181,0.005,0.2231,0.080033,21.6,-302.303791,-302.298031,-302.297086,-302.333127,7
1018,C#Cc1ccoc1,0.4381,60.39,-0.2252,-0.0079,0.2173,0.078918,21.562,-306.112153,-306.106413,-306.105469,-306.141522,7
1019,C#Cc1cocn1,1.6111,56.32,-0.2394,-0.021,0.2184,0.067486,20.24,-322.17057,-322.165034,-322.16409,-322.199819,7
1020,c1c[nH]cc1C#N,6.359,58.94,-0.2362,-0.0066,0.2296,0.081599,20.53,-302.355005,-302.349469,-302.348525,-302.384265,7
1021,c1c(nc[nH]1)C#N,7.3289,54.88,-0.2538,-0.0199,0.2339,0.070003,19.222,-318.40967,-318.404343,-318.403399,-318.438795,7
1022,c1cocc1C#N,3.9819,54.46,-0.2568,-0.0328,0.224,0.068859,19.235,-322.217569,-322.212244,-322.2113,-322.246743,7
1023,c1c(nco1)C#N,4.6457,50.44,-0.2774,-0.0473,0.2302,0.057283,18.024,-338.273553,-338.268409,-338.267465,-338.302609,7
1024,c1cc([nH]c1)C=O,4.3627,61.64,-0.2294,-0.0431,0.1863,0.092096,21.157,-323.42867,-323.422913,-323.421969,-323.458213,7
1025,c1cc(oc1)C=O,4.0399,57.19,-0.249,-0.0596,0.1894,0.079467,19.823,-343.292778,-343.287243,-343.286298,-343.32225,7
1026,c1c([nH]cn1)C=O,4.5223,56.2,-0.2497,-0.0566,0.193,0.080641,19.894,-339.483894,-339.478286,-339.477342,-339.513413,7
1027,c1c(ocn1)C=O,1.8419,51.99,-0.2678,-0.0741,0.1937,0.0681,18.595,-359.350089,-359.344702,-359.343758,-359.379518,7
1028,c1cnc([nH]1)C=O,5.8712,57.43,-0.2477,-0.0592,0.1885,0.080405,19.949,-339.479764,-339.47419,-339.473246,-339.509221,7
1029,c1coc(n1)C=O,4.3222,52.75,-0.2688,-0.0791,0.1897,0.067721,18.814,-359.345792,-359.340374,-359.339429,-359.375205,7
1030,c1c[nH]cc1C=O,4.6613,58.98,-0.2273,-0.0298,0.1975,0.092211,21.21,-323.427722,-323.421948,-323.421004,-323.457314,7
1031,c1c(nc[nH]1)C=O,6.8913,55.26,-0.2422,-0.0372,0.205,0.080548,19.978,-339.481708,-339.476121,-339.475177,-339.511215,7
1032,c1cocc1C=O,3.0141,54.04,-0.2469,-0.0513,0.1956,0.079382,20.026,-343.290242,-343.284619,-343.283675,-343.319839,7
1033,c1c(nco1)C=O,4.2594,50.43,-0.2599,-0.0583,0.2016,0.067869,18.797,-359.346839,-359.341418,-359.340474,-359.376316,7
1034,c1ccn(c1)C=O,2.3278,58.85,-0.2311,-0.0376,0.1934,0.092027,20.718,-323.431776,-323.426165,-323.425221,-323.461175,7
1035,c1cn(cn1)C=O,2.9341,53.77,-0.2518,-0.0549,0.1969,0.080507,19.54,-339.486095,-339.4806,-339.479656,-339.51549,7
1036,CN=c1[nH]cco1,3.1203,57.57,-0.1875,0.0308,0.2183,0.101895,23.906,-340.64862,-340.641626,-340.640682,-340.680619,7
1037,CN=c1occo1,3.0669,53.52,-0.2156,0.0162,0.2318,0.090007,22.015,-360.518768,-360.512366,-360.511421,-360.549979,7
1038,CCc1ccc[nH]1,1.8514,67.23,-0.1938,0.0483,0.2422,0.138636,25.594,-288.685117,-288.678228,-288.677284,-288.716282,7
1039,CCc1ccco1,0.4655,63.28,-0.2123,0.0232,0.2355,0.126129,24.157,-308.555641,-308.54904,-308.548096,-308.586483,7
1040,CCc1cnco1,2.097,58.91,-0.2358,0.0065,0.2423,0.11492,22.821,-324.616343,-324.609931,-324.608986,-324.64706,7
1041,CCc1[nH]ccn1,3.4175,62.81,-0.2142,0.0354,0.2496,0.127282,24.253,-304.746925,-304.740221,-304.739277,-304.778331,7
1042,CCc1ncco1,1.3811,58.79,-0.2364,0.0081,0.2445,0.114793,22.922,-324.618078,-324.61163,-324.610686,-324.649035,7
1043,CNc1ccc[nH]1,1.4034,63.67,-0.1857,0.0529,0.2386,0.127397,25.007,-304.721921,-304.71512,-304.714175,-304.752964,7
1044,CNc1ccco1,1.5031,60.74,-0.1783,0.0405,0.2189,0.114677,24.03,-324.594534,-324.587887,-324.586943,-324.625443,7
1045,CNc1cnco1,3.0627,56.58,-0.1976,0.0213,0.2189,0.103519,22.613,-340.654582,-340.648167,-340.647223,-340.685303,7
1046,CNc1ncco1,1.8321,56.04,-0.1999,0.0319,0.2318,0.103522,22.842,-340.663929,-340.657502,-340.656558,-340.694315,7
1047,COc1ccc[nH]1,3.0463,59.96,-0.1782,0.063,0.2411,0.114342,24.416,-324.593866,-324.587081,-324.586137,-324.626459,7
1048,COc1ccco1,1.0339,56.25,-0.1935,0.0365,0.23,0.102091,22.803,-344.468531,-344.462063,-344.461119,-344.500052,7
1049,COc1cnc[nH]1,3.1775,55.42,-0.2003,0.0447,0.2449,0.103704,22.668,-340.657197,-340.650893,-340.649949,-340.687429,7
1050,COc1cnco1,2.8014,52.12,-0.2212,0.0114,0.2326,0.090865,21.373,-360.527122,-360.520858,-360.519914,-360.558357,7
1051,COc1[nH]ccn1,2.1716,55.34,-0.2009,0.0513,0.2522,0.103673,22.797,-340.667053,-340.660679,-340.659735,-340.697351,7
1052,COc1ncco1,0.2234,51.5,-0.2226,0.0234,0.246,0.091378,21.224,-360.53692,-360.530866,-360.529922,-360.566989,7
1053,c1coc(n1)CN,1.6418,54.6,-0.2412,0.0052,0.2464,0.104021,22.424,-340.659506,-340.653104,-340.652159,-340.690582,7
1054,c1cc([nH]c1)CO,2.1981,60.33,-0.1958,0.0403,0.236,0.115349,24.059,-324.605411,-324.598887,-324.597943,-324.636004,7
1055,c1cc(oc1)CO,1.3285,55.81,-0.22,0.014,0.234,0.102792,22.717,-344.473681,-344.467394,-344.46645,-344.504224,7
1056,c1c([nH]cn1)CO,4.8687,55.77,-0.215,0.0302,0.2452,0.103681,22.932,-340.660061,-340.653531,-340.652587,-340.691257,7
1057,c1c(ocn1)CO,1.7385,51.44,-0.243,-0.0015,0.2415,0.091537,21.414,-360.533387,-360.527283,-360.526339,-360.563802,7
1058,c1cnc([nH]1)CO,3.2061,55.38,-0.2134,0.0357,0.2491,0.103891,22.855,-340.667317,-340.660909,-340.659965,-340.697997,7
1059,c1coc(n1)CO,2.6712,51.28,-0.2485,-0.0038,0.2447,0.09107,21.646,-360.53729,-360.530993,-360.530048,-360.568252,7
1060,CCc1cc[nH]c1,1.7799,66.7,-0.1989,0.0515,0.2504,0.138594,25.695,-288.683173,-288.676268,-288.675324,-288.714329,7
1061,CCc1c[nH]cn1,3.33,62.72,-0.2162,0.0365,0.2527,0.127344,24.269,-304.745635,-304.738997,-304.738053,-304.776487,7
1062,CCc1ccoc1,0.8155,62.32,-0.2185,0.0238,0.2423,0.126187,24.173,-308.55123,-308.54462,-308.543676,-308.582129,7
1063,CCc1cocn1,1.3152,57.91,-0.2387,0.0086,0.2473,0.114746,22.939,-324.614459,-324.608044,-324.6071,-324.645273,7
1064,CNc1cc[nH]c1,1.3933,63.62,-0.1704,0.0575,0.2278,0.127208,25.578,-304.720708,-304.713909,-304.712965,-304.751168,7
1065,CNc1c[nH]cn1,2.7506,59.78,-0.1787,0.0416,0.2203,0.115965,24.132,-320.78699,-320.780414,-320.77947,-320.817365,7
1066,CNc1ccoc1,1.735,59.38,-0.1898,0.0312,0.221,0.114923,23.926,-324.589539,-324.583091,-324.582147,-324.619783,7
1067,CNc1cocn1,1.601,55.52,-0.1986,0.0135,0.2122,0.103561,22.711,-340.656628,-340.650307,-340.649363,-340.686868,7
1068,COc1cc[nH]c1,2.4475,59.51,-0.1888,0.0518,0.2406,0.114821,24.264,-324.595526,-324.588995,-324.588051,-324.625787,7
1069,COc1c[nH]cn1,2.5599,55.93,-0.1948,0.0329,0.2277,0.103582,22.784,-340.661797,-340.655427,-340.654483,-340.692242,7
1070,COc1ccoc1,0.9543,55.31,-0.2094,0.0248,0.2342,0.102566,22.554,-344.463291,-344.457126,-344.456181,-344.493322,7
1071,COc1cocn1,0.1961,51.81,-0.2164,0.0031,0.2194,0.091093,21.379,-360.529236,-360.523085,-360.52214,-360.559696,7
1072,c1c[nH]cc1CO,2.786,59.22,-0.2053,0.0423,0.2476,0.115456,24.158,-324.604156,-324.597624,-324.59668,-324.63484,7
1073,c1c(nc[nH]1)CO,2.0241,55.16,-0.2147,0.0385,0.2532,0.103636,23.088,-340.664407,-340.657874,-340.65693,-340.695448,7
1074,c1cocc1CO,1.4662,54.83,-0.2247,0.0168,0.2415,0.102952,22.715,-344.47097,-344.464719,-344.463775,-344.50138,7
1075,c1c(nco1)CO,1.1142,50.99,-0.2382,0.0079,0.2461,0.091162,21.719,-360.532987,-360.526716,-360.525772,-360.563644,7
1076,CCn1cccc1,2.0863,66.65,-0.1997,0.0474,0.247,0.138541,25.042,-288.67872,-288.671959,-288.671014,-288.709817,7
1077,CCn1ccnc1,4.0161,62.11,-0.2201,0.0337,0.2538,0.12739,23.624,-304.738393,-304.731835,-304.730891,-304.769404,7
1078,c1cc2n(c1)CC2,2.0543,64.43,-0.196,0.0558,0.2518,0.116366,21.109,-287.441165,-287.435599,-287.434654,-287.47071,7
1079,c1c2n(cn1)CC2,4.057,59.93,-0.2157,0.0412,0.2569,0.105329,19.696,-303.497783,-303.49251,-303.491566,-303.526838,7
1080,c1cn2c(n1)CC2,3.7353,59.69,-0.2158,0.0431,0.259,0.105012,19.872,-303.49932,-303.493938,-303.492994,-303.528757,7
1081,CC#CC(C)(C)C,0.1784,76.21,-0.2404,0.0683,0.3086,0.168385,33.532,-273.775864,-273.766335,-273.765391,-273.810583,7
1082,CC#CC(C)(C)O,1.3077,69.1,-0.2426,0.0502,0.2928,0.144474,32.465,-309.69928,-309.689948,-309.689004,-309.734317,7
1083,CC(C)(C)CC#C,0.6059,72.66,-0.2593,0.0514,0.3107,0.1684,33.308,-273.765811,-273.756977,-273.756033,-273.798006,7
1084,CC(C)(C)CC#N,3.9293,67.57,-0.3136,0.0317,0.3453,0.158246,31.164,-289.875063,-289.866599,-289.865655,-289.907126,7
1085,CC(C)(CC#C)O,1.8257,65.74,-0.2559,0.0511,0.307,0.144458,32.365,-309.692626,-309.683893,-309.682949,-309.724866,7
1086,CC(C)(CC#N)O,4.8099,60.82,-0.2844,0.026,0.3105,0.134293,30.162,-325.801523,-325.793214,-325.79227,-325.83355,7
1087,CC(C)(C)CC=O,2.673,67.84,-0.2463,-0.0226,0.2237,0.168384,32.047,-310.940764,-310.931873,-310.930928,-310.974254,7
1088,CC(C)(C)NC=O,3.6006,64.64,-0.2461,0.032,0.2781,0.158248,31.372,-327.017113,-327.008592,-327.007648,-327.049127,7
1089,CC(C)(C)OC=O,4.3411,61.5,-0.267,0.0121,0.2791,0.145148,30.464,-346.890723,-346.882225,-346.881281,-346.923014,7
1090,CC(C)(CC=O)O,3.4854,60.84,-0.2411,-0.0169,0.2242,0.144446,31.146,-346.871133,-346.862389,-346.861444,-346.904195,7
1091,CC(C)(C)CCO,1.3499,70.67,-0.2609,0.0731,0.334,0.192336,34.638,-312.125621,-312.11614,-312.115196,-312.159175,7
1092,CC(C)(CCO)O,0.1324,63.64,-0.2573,0.0644,0.3217,0.168637,33.548,-348.056024,-348.046794,-348.04585,-348.0892,7
1093,CCCC(C)(C)C,0.0484,77.88,-0.2997,0.0761,0.3758,0.215798,35.867,-276.205821,-276.196156,-276.195211,-276.239455,7
1094,CCCC(C)(C)O,1.2727,70.88,-0.2594,0.0658,0.3252,0.192,34.823,-312.136049,-312.126599,-312.125655,-312.169395,7
1095,CCOC(C)(C)C,0.9971,71.47,-0.244,0.0805,0.3245,0.191545,34.56,-312.129019,-312.119517,-312.118573,-312.162768,7
1096,CC(C)(C)COC,0.9723,71.53,-0.2516,0.0782,0.3298,0.191792,34.198,-312.122696,-312.11323,-312.112286,-312.156004,7
1097,CC(C)(COC)O,0.3832,64.38,-0.254,0.0761,0.3301,0.168052,33.192,-348.050463,-348.041129,-348.040185,-348.083789,7
1098,CC(=O)C(C)(C)C,2.5974,67.15,-0.2367,-0.0077,0.229,0.168115,32.977,-310.952875,-310.943784,-310.94284,-310.985913,7
1099,CC(=O)C(C)(C)O,2.5591,60.44,-0.2405,-0.0104,0.2301,0.144105,31.978,-346.883049,-346.874108,-346.873164,-346.91654,7
1100,CC(C)(C)C(=O)N,3.3918,63.51,-0.2389,0.0359,0.2747,0.157531,32.795,-327.02501,-327.015844,-327.014899,-327.058801,7
1101,CC(C)([NH3+])C([O-])=O,5.0399,56.21,-0.2472,0.0241,0.2713,0.13588,29.265,-362.957353,-362.949399,-362.948455,-362.989148,7
1102,CC(C)(C(=O)N)O,4.672,56.9,-0.24,0.0336,0.2736,0.133636,31.741,-362.945802,-362.936966,-362.936022,-362.978979,7
1103,CC(C)C(C)(C)C,0.0493,77.05,-0.2968,0.0736,0.3704,0.215354,36.54,-276.202586,-276.192913,-276.191969,-276.235995,7
1104,CC(C)C(C)(C)O,1.3142,70.16,-0.26,0.0673,0.3273,0.192033,35.288,-312.133805,-312.124516,-312.123572,-312.16637,7
1105,CC(O)C(C)(C)C,1.4315,69.98,-0.259,0.068,0.327,0.192044,35.279,-312.131841,-312.122522,-312.121578,-312.164423,7
1106,CC(O)C(C)(C)O,1.6833,63.11,-0.2613,0.0648,0.3261,0.168225,34.301,-348.061993,-348.052811,-348.051867,-348.094469,7
1107,CC(=N)NC(=O)C,5.0811,59.77,-0.2441,-0.011,0.2331,0.123971,27.919,-341.886521,-341.878277,-341.877333,-341.920548,7
1108,CC(=N)NC(=O)N,5.6702,56.17,-0.2454,0.0094,0.2548,0.113783,27.526,-357.949026,-357.941268,-357.940324,-357.980991,7
1109,CC(=N)OC(C)=O,2.203,55.55,-0.2761,-0.008,0.2681,0.110816,26.97,-361.758902,-361.750809,-361.749864,-361.792213,7
1110,CC(=N)OC(N)=O,4.0603,52.65,-0.2671,-0.0025,0.2646,0.100727,26.077,-377.829134,-377.821606,-377.820662,-377.861613,7
1111,CC(=O)CC(=O)C,1.4832,58.71,-0.2492,-0.0424,0.2068,0.121652,28.109,-345.700085,-345.691786,-345.690842,-345.733546,7
1112,CC(=O)CC(=O)N,2.5427,55.21,-0.2461,-0.0319,0.2142,0.111856,27.115,-361.774979,-361.767214,-361.76627,-361.807669,7
1113,CC(=O)NC(=O)C,5.8524,56.02,-0.2424,-0.0193,0.2232,0.110956,27.395,-361.779217,-361.770918,-361.769974,-361.812848,7
1114,CC(=O)NC(=N)N,0.6907,57.44,-0.2297,-0.0025,0.2272,0.113594,27.304,-357.951284,-357.9435,-357.942555,-357.984165,7
1115,CC(=O)NC(=O)N,6.0988,52.35,-0.2467,-0.004,0.2427,0.100878,26.787,-377.842223,-377.834389,-377.833445,-377.874949,7
1116,NC(=[NH2+])CC([O-])=O,0.6587,52.49,-0.1945,0.0443,0.2387,0.099507,28.935,-377.830859,-377.821977,-377.821033,-377.866584,7
1117,C(C(=O)N)C(=O)N,3.3056,51.31,-0.2438,0.0098,0.2536,0.101907,26.616,-377.848074,-377.840535,-377.839591,-377.880298,7
1118,C(=O)(N)NC(=O)N,5.8161,48.57,-0.2545,0.0149,0.2695,0.090779,26.151,-393.905418,-393.898035,-393.897091,-393.937268,7
1119,CC(C)CC(=O)C,2.4533,67.94,-0.2422,-0.0085,0.2337,0.168505,31.985,-310.955296,-310.946184,-310.94524,-310.98921,7
1120,CC(C)CC(=O)N,3.3356,64.34,-0.2438,0.0346,0.2784,0.158321,31.641,-327.026688,-327.017676,-327.016732,-327.060725,7
1121,CC(C)NC(=O)C,3.4322,65.8,-0.2393,0.0393,0.2786,0.157934,31.389,-327.026488,-327.017308,-327.016364,-327.062373,7
1122,CC(C)NC(=O)N,3.3841,61.44,-0.2412,0.0598,0.301,0.147968,30.706,-343.087962,-343.079469,-343.078525,-343.120797,7
1123,CC(C)OC(=O)C,1.851,61.37,-0.2644,0.0201,0.2846,0.145537,30.038,-346.908492,-346.899733,-346.898788,-346.942268,7
1124,CC(C)OC(=O)N,2.2997,57.6,-0.2643,0.0599,0.3242,0.135443,29.57,-362.972786,-362.964484,-362.96354,-363.005362,7
1125,CC([NH3+])CC([O-])=O,6.4355,57.38,-0.246,0.0311,0.2771,0.137025,27.757,-362.957295,-362.94969,-362.948746,-362.98903,7
1126,CC(O)CC(C)=O,3.5646,61.19,-0.2379,-0.0081,0.2299,0.145363,30.598,-346.87926,-346.870545,-346.869601,-346.912809,7
1127,CC(O)CC(N)=O,4.7725,57.81,-0.2486,0.0191,0.2677,0.135762,29.418,-362.958208,-362.94998,-362.949036,-362.990904,7
1128,C[NH+](C)CC([O-])=O,5.0268,57.61,-0.2454,0.0192,0.2646,0.136073,27.655,-362.937518,-362.929719,-362.928774,-362.969586,7
1129,CC(C)CC(C)C,0.0889,77.99,-0.2993,0.0791,0.3784,0.216054,35.464,-276.20592,-276.196248,-276.195304,-276.240153,7
1130,CC(C)CC(C)O,1.3628,71.24,-0.2617,0.0712,0.3329,0.192564,34.288,-312.132858,-312.123425,-312.122481,-312.166682,7
1131,CC(C)OC(C)C,1.0249,71.72,-0.2419,0.0805,0.3224,0.191749,34.217,-312.131398,-312.121927,-312.120983,-312.165172,7
1132,CC(O)CC(C)O,0.5234,64.36,-0.2526,0.0745,0.3271,0.169012,33.159,-348.060054,-348.050872,-348.049928,-348.093433,7
1133,CC1(C)CC(=N)O1,3.0346,62.19,-0.257,0.0325,0.2895,0.13577,27.264,-325.793945,-325.786706,-325.785761,-325.824817,7
1134,CC1(CC(=O)C1)C,2.9233,64.37,-0.2386,-0.0171,0.2215,0.146177,28.491,-309.738198,-309.730638,-309.729694,-309.769847,7
1135,CC1(CC(=O)N1)C,3.9727,61.35,-0.2442,0.04,0.2842,0.135678,27.847,-325.812885,-325.805432,-325.804488,-325.844193,7
1136,CC1(CC(=O)O1)C,4.3041,57.07,-0.2696,0.015,0.2846,0.123755,26.255,-345.698757,-345.691694,-345.69075,-345.729482,7
1137,CC1(CC(=O)C1)O,3.2015,57.32,-0.2398,-0.0195,0.2203,0.122494,27.38,-345.664882,-345.657621,-345.656677,-345.695982,7
1138,CC1(CC(C1)O)C,1.5303,67.01,-0.2539,0.0746,0.3286,0.170464,30.604,-310.915653,-310.907707,-310.906762,-310.947014,7
1139,CC1(O)CC(O)C1,0.459,60.22,-0.2499,0.0765,0.3264,0.146823,29.349,-346.843297,-346.835676,-346.834732,-346.87426,7
1140,CC1CC(C1)(C)C,0.0846,74.65,-0.2778,0.0823,0.36,0.19399,31.76,-274.991042,-274.982821,-274.981877,-275.022667,7
1141,CC1CC(C)(C)O1,1.5121,67.47,-0.2383,0.0836,0.3219,0.169811,30.357,-310.923406,-310.9153,-310.914355,-310.955303,7
1142,CC1CC(C)(O)C1,1.3766,67.58,-0.2514,0.0746,0.3259,0.170224,30.706,-310.919833,-310.911834,-310.910889,-310.951299,7
1143,CC1(CN(C1)C)O,1.9153,64.99,-0.2066,0.0692,0.2757,0.158373,29.667,-326.95054,-326.942603,-326.941659,-326.982019,7
1144,CC1(CC1(C)C)C,0.0814,74.94,-0.2509,0.0809,0.3318,0.192548,33.779,-274.987245,-274.978314,-274.97737,-275.019388,7
1145,CC1(C)CC1(C)O,1.2791,67.97,-0.245,0.0744,0.3194,0.168889,32.639,-310.914919,-310.906297,-310.905353,-310.94668,7
1146,CC1(C(O1)(C)C)C,1.7675,67.71,-0.2522,0.0838,0.3359,0.167838,32.657,-310.922181,-310.913076,-310.912132,-310.95539,7
1147,CC1(O)CC1(C)O,2.4283,60.54,-0.2293,0.0617,0.2909,0.14533,31.223,-346.842529,-346.834332,-346.833388,-346.873856,7
1148,CC12CC(C)(C1)C2,0.0002,72.52,-0.2901,0.0963,0.3864,0.171694,28.159,-273.7519,-273.744793,-273.743848,-273.78222,7
1149,CC12CC(C)(C1)O2,1.6818,65.18,-0.2268,0.1023,0.329,0.146912,27.348,-309.670613,-309.663553,-309.662609,-309.700944,7
1150,CC12CC(O)(C1)C2,1.4144,64.77,-0.2546,0.0833,0.3379,0.148237,26.957,-309.678595,-309.671798,-309.670854,-309.708628,7
1151,OC12CC(O)(C1)C2,1.2552,57.1,-0.251,0.0715,0.3224,0.124842,25.692,-345.602096,-345.595662,-345.594718,-345.63177,7
1152,CC(C)(C#C)C#C,0.6206,68.3,-0.2614,0.033,0.2944,0.121207,30.83,-271.316064,-271.307761,-271.306817,-271.347683,7
1153,CC(C)(C#C)C#N,3.8233,63.13,-0.2851,0.0117,0.2967,0.110973,28.717,-287.423372,-287.415424,-287.41448,-287.454826,7
1154,CC(C)(C#N)C#N,4.3801,58.13,-0.3385,-0.0115,0.327,0.10053,26.766,-303.527274,-303.519632,-303.518688,-303.5586,7
1155,CC(N)(C#C)C#N,2.6809,59.91,-0.2758,0.0038,0.2797,0.099999,28.245,-303.465315,-303.457504,-303.45656,-303.496644,7
1156,CC(C#N)(C#N)N,3.8645,54.94,-0.298,-0.0195,0.2785,0.089471,26.349,-319.568017,-319.560507,-319.559563,-319.599209,7
1157,CC(C#C)(C#C)O,1.0521,61.3,-0.2672,0.0117,0.2789,0.097446,29.569,-307.238995,-307.230949,-307.230004,-307.270448,7
1158,CC(O)(C#C)C#N,3.2896,56.29,-0.2965,-0.0101,0.2864,0.087111,27.481,-323.3444,-323.336715,-323.335771,-323.375674,7
1159,CC(C#N)(C#N)O,2.7538,51.46,-0.3385,-0.0345,0.304,0.076558,25.572,-339.445855,-339.438488,-339.437544,-339.476973,7
1160,CC(C)(C=O)C#C,2.2331,63.47,-0.2515,-0.0302,0.2213,0.121148,29.677,-308.499105,-308.490761,-308.489817,-308.531342,7
1161,CC(C)(C=O)C#N,2.9908,58.2,-0.2771,-0.0513,0.2257,0.110848,27.643,-324.605178,-324.597169,-324.596225,-324.637255,7
1162,CC(O)(C=O)C#C,2.8796,56.49,-0.2561,-0.0403,0.2158,0.097041,28.719,-344.421383,-344.413132,-344.412188,-344.453615,7
1163,CC(O)(C=O)C#N,3.7367,51.27,-0.2775,-0.0577,0.2198,0.086816,26.498,-360.524422,-360.51665,-360.515706,-360.556462,7
1164,CC(C)(C=O)C=O,3.471,57.71,-0.2517,-0.0369,0.2149,0.120988,28.519,-345.676743,-345.668356,-345.667412,-345.709618,7
1165,CC(C=O)(C=O)O,0.8963,51.49,-0.2616,-0.0689,0.1927,0.097882,26.757,-381.60777,-381.600052,-381.599107,-381.639582,7
1166,CC(C)(CO)C#C,1.2828,65.86,-0.2602,0.0525,0.3127,0.145036,32.249,-309.68579,-309.676922,-309.675978,-309.718145,7
1167,CC(C)(CO)C#N,3.7159,60.69,-0.288,0.0337,0.3217,0.134838,30.144,-325.794624,-325.786111,-325.785167,-325.826809,7
1168,CC(N)(CN)C#N,4.8411,60.78,-0.25,0.0323,0.2824,0.136974,30.27,-321.958604,-321.950266,-321.949322,-321.990496,7
1169,CC(N)(CO)C#N,2.6311,57.56,-0.2773,0.0215,0.2988,0.124743,28.898,-341.843027,-341.835087,-341.834143,-341.874568,7
1170,CC(O)(CN)C#N,5.7183,57.27,-0.271,0.0247,0.2957,0.124491,28.987,-341.841438,-341.833463,-341.832519,-341.873087,7
1171,CC(O)(CO)C#C,2.0516,58.82,-0.2598,0.0281,0.2879,0.121833,30.608,-345.61476,-345.606416,-345.605472,-345.646596,7
1172,CC(O)(CO)C#N,4.8329,53.77,-0.2852,0.0128,0.298,0.111582,28.405,-361.71821,-361.710311,-361.709367,-361.749815,7
1173,CCC(C)(C)C#C,0.6494,72.99,-0.2571,0.0621,0.3192,0.168729,33.384,-273.761967,-273.753003,-273.752059,-273.794445,7
1174,CCC(C)(C)C#N,4.0456,67.68,-0.3113,0.0438,0.3551,0.158537,31.282,-289.87152,-289.862881,-289.861937,-289.903922,7
1175,CCC(C)(N)C#N,4.6215,64.23,-0.2604,0.0314,0.2918,0.147352,30.976,-305.913756,-305.905222,-305.904277,-305.945951,7
1176,CCC(C)(O)C#C,1.1577,65.99,-0.2629,0.0382,0.3012,0.144853,32.264,-309.689486,-309.680724,-309.679779,-309.721766,7
1177,CCC(C)(O)C#N,3.3517,60.86,-0.2984,0.0188,0.3172,0.134607,30.161,-325.79684,-325.788454,-325.787509,-325.82893,7
1178,CC(C)(C#N)NC,4.2439,64.49,-0.2392,0.0352,0.2745,0.14703,30.736,-305.90476,-305.896212,-305.895268,-305.937107,7
1179,CC(C)(C#C)OC,1.4882,66.27,-0.2509,0.0464,0.2972,0.14436,31.893,-309.673807,-309.665,-309.664056,-309.706504,7
1180,CC(C)(C#N)OC,4.7434,61.07,-0.2748,0.0267,0.3015,0.134047,29.887,-325.781398,-325.772892,-325.771948,-325.814076,7
1181,CC(C)(CO)C=O,2.6858,60.3,-0.2481,-0.0231,0.2251,0.145152,30.941,-346.86454,-346.855773,-346.854829,-346.897331,7
1182,CC(O)(CO)C=O,3.0185,53.44,-0.2529,-0.0296,0.2233,0.121563,29.559,-382.793238,-382.78478,-382.783836,-382.82601,7
1183,CCC(C)(C)C=O,2.64,67.66,-0.2455,-0.0172,0.2283,0.16854,32.199,-310.941861,-310.932819,-310.931874,-310.975126,7
1184,CCC(C)(O)C=O,2.8744,60.49,-0.2497,-0.0237,0.226,0.144499,31.318,-346.869041,-346.860113,-346.859169,-346.902288,7
1185,CC(C)(C=O)OC,2.7111,60.58,-0.2517,-0.0256,0.2262,0.144209,30.81,-346.857623,-346.848665,-346.847721,-346.892209,7
1186,CC(C)(CO)CO,2.6199,63.41,-0.2604,0.0669,0.3272,0.168887,33.492,-348.048844,-348.039503,-348.038559,-348.08189,7
1187,CC(CO)(CO)O,3.2052,56.14,-0.2573,0.0541,0.3115,0.146175,31.604,-383.983835,-383.975187,-383.974242,-384.016109,7
1188,CCC(C)(C)CC,0.0668,77.42,-0.2984,0.0746,0.373,0.216091,35.857,-276.202384,-276.192746,-276.191802,-276.235905,7
1189,CCC(C)(C)CO,1.3701,70.35,-0.2634,0.071,0.3344,0.19263,34.624,-312.126404,-312.116983,-312.116038,-312.159466,7
1190,CCC(C)(C)OC,1.0638,70.74,-0.2456,0.0788,0.3244,0.191831,34.466,-312.122563,-312.113075,-312.112131,-312.156051,7
1191,CCC(C)(CC)O,1.3308,70.47,-0.26,0.064,0.324,0.192392,34.75,-312.134532,-312.125143,-312.124199,-312.167545,7
1192,CCC(C)(O)CO,2.265,63.37,-0.2538,0.0618,0.3155,0.169345,33.189,-348.059242,-348.050232,-348.049288,-348.091844,7
1193,CC(C)(CO)OC,0.3321,63.67,-0.2468,0.071,0.3178,0.168315,33.275,-348.044714,-348.035382,-348.034438,-348.077932,7
1194,CC#CCC(=O)C,2.3414,66.31,-0.2392,-0.011,0.2282,0.121157,29.102,-308.518356,-308.509288,-308.508344,-308.555292,7
1195,CC#CCC(=O)N,3.2208,62.34,-0.2392,0.0298,0.269,0.111076,28.741,-324.588239,-324.579399,-324.578455,-324.624091,7
1196,CC#CCC(C)C,0.1818,76.36,-0.2402,0.0614,0.3016,0.169126,32.46,-273.77551,-273.766097,-273.765152,-273.810315,7
1197,CC#CCC(C)O,1.5386,68.81,-0.2431,0.0613,0.3044,0.145607,31.243,-309.700675,-309.691492,-309.690548,-309.735661,7
1198,CC(=O)C#CC#C,3.0502,71.03,-0.2627,-0.079,0.1837,0.075267,25.723,-306.080007,-306.072425,-306.071481,-306.112041,7
1199,CC(=O)C#CC#N,3.6118,62.85,-0.2917,-0.1061,0.1856,0.064928,23.6,-322.175807,-322.168583,-322.167638,-322.207693,7
1200,C#CC#CC(=O)N,3.7399,66.57,-0.2572,-0.0595,0.1977,0.064847,25.542,-322.150234,-322.142692,-322.141748,-322.182151,7
1201,C(#CC(=O)N)C#N,4.9028,58.96,-0.2881,-0.0871,0.2009,0.054698,23.314,-338.246643,-338.239603,-338.238659,-338.278067,7
1202,CC(=O)C#CC=O,2.9665,59.6,-0.2792,-0.0833,0.1958,0.075004,24.682,-343.243883,-343.236061,-343.235116,-343.277095,7
1203,C(=O)C#CC(=O)N,3.6824,55.99,-0.2777,-0.0821,0.1956,0.064778,24.38,-359.314227,-359.306583,-359.305638,-359.347182,7
1204,CC(=N)OCC#C,1.3863,61.55,-0.2642,0.028,0.2923,0.111062,27.537,-324.548763,-324.540769,-324.539825,-324.581478,7
1205,CC(=N)OCC#N,1.9312,56.66,-0.2876,-0.0022,0.2855,0.100521,25.531,-340.648166,-340.640573,-340.639629,-340.680495,7
1206,CC(=O)CCC#C,2.4369,63.54,-0.2473,-0.0161,0.2312,0.121438,28.854,-308.51129,-308.502787,-308.501843,-308.545532,7
1207,CC(=O)CCC#N,3.8066,58.65,-0.2662,-0.0306,0.2356,0.111245,26.728,-324.619773,-324.611667,-324.610723,-324.653631,7
1208,CC(=O)NCC#C,3.261,60.97,-0.2478,0.0243,0.272,0.111145,28.05,-324.575799,-324.567467,-324.566522,-324.610119,7
1209,CC(=O)NCC#N,3.9932,55.9,-0.2684,0.0049,0.2732,0.100838,25.984,-340.682075,-340.674173,-340.673229,-340.715661,7
1210,CC(=O)OCC#C,1.5599,57.1,-0.2708,0.01,0.2808,0.098562,26.681,-344.452972,-344.444932,-344.443988,-344.486557,7
1211,CC(=O)OCC#N,2.8236,52.25,-0.2944,-0.0087,0.2857,0.088176,24.653,-360.557419,-360.549757,-360.548813,-360.590769,7
1212,C#CCCC(=O)N,3.5015,59.71,-0.2492,0.0266,0.2758,0.11116,28.596,-324.582445,-324.573988,-324.573044,-324.617047,7
1213,C(CC(=O)N)C#N,4.8662,54.79,-0.2672,0.0122,0.2794,0.10097,26.468,-340.691219,-340.683171,-340.682227,-340.725385,7
1214,C#CCNC(=O)N,3.4698,56.57,-0.2542,0.0348,0.289,0.101219,27.326,-340.637067,-340.629366,-340.628422,-340.669486,7
1215,C(C#N)NC(=O)N,4.1819,52.05,-0.2712,0.0164,0.2877,0.090585,25.53,-356.743821,-356.736361,-356.735416,-356.77621,7
1216,C#CCOC(=O)N,2.2526,53.03,-0.2699,0.0258,0.2957,0.08835,26.319,-360.517106,-360.509433,-360.508489,-360.549837,7
1217,C(C#N)OC(=O)N,4.0484,47.92,-0.2932,0.0042,0.2974,0.078117,24.187,-376.622353,-376.615107,-376.614163,-376.655056,7
1218,CC(=N)OCC=O,3.7148,55.9,-0.26,-0.0304,0.2296,0.110553,26.574,-361.728546,-361.72038,-361.719436,-361.76267,7
1219,CC(=O)CCC=O,3.4013,59.61,-0.2524,-0.0239,0.2285,0.121452,27.576,-345.688382,-345.680001,-345.679057,-345.722452,7
1220,CC(=O)CNC=O,2.8014,55.73,-0.2515,-0.0323,0.2192,0.111338,26.522,-361.762744,-361.754629,-361.753685,-361.797253,7
1221,CC(=O)COC=N,4.8085,56.94,-0.2503,-0.0292,0.221,0.110889,26.582,-361.723581,-361.715618,-361.714674,-361.756517,7
1222,CC(=O)COC=O,5.8203,52.25,-0.2678,-0.0366,0.2312,0.098738,25.539,-381.62704,-381.619308,-381.618363,-381.659649,7
1223,CC(=O)NCC=O,3.6554,56.48,-0.2523,-0.0325,0.2198,0.110928,26.965,-361.755719,-361.74742,-361.746476,-361.790178,7
1224,CC(=O)OCC=O,2.8437,52.07,-0.2651,-0.0361,0.229,0.098284,25.619,-381.63248,-381.624442,-381.623498,-381.666952,7
1225,C(CC(=O)N)C=O,4.4272,55.88,-0.2512,-0.0207,0.2305,0.111326,27.211,-361.759779,-361.751525,-361.750581,-361.793588,7
1226,C(C(=O)N)NC=O,3.8149,51.93,-0.2479,0.0113,0.2592,0.101186,26.196,-377.834156,-377.826233,-377.825289,-377.86796,7
1227,NC(=O)COC=N,5.4071,53.37,-0.2487,0.0065,0.2552,0.100973,26.112,-377.794221,-377.786515,-377.785571,-377.826926,7
1228,C(C(=O)N)OC=O,6.769,48.68,-0.2663,-0.0015,0.2649,0.088725,25.122,-397.697891,-397.690381,-397.689437,-397.730237,7
1229,C(C=O)NC(=O)N,4.2342,52.44,-0.2504,-0.0282,0.2221,0.100843,26.379,-377.817369,-377.809642,-377.808698,-377.85006,7
1230,C(C=O)OC(=O)N,3.9862,48.14,-0.2604,-0.0321,0.2283,0.088066,25.275,-397.697425,-397.689752,-397.688808,-397.730742,7
1231,[O-]C(=O)CNC=[NH2+],6.8847,55.03,-0.2424,0.0031,0.2454,0.101616,25.706,-377.813815,-377.806412,-377.805467,-377.845845,7
1232,CC(C)C#CC#C,1.2253,78.98,-0.24,-0.0083,0.2318,0.122618,29.594,-271.339821,-271.331571,-271.330626,-271.37208,7
1233,CC(C)C#CC#N,5.3498,71.68,-0.2826,-0.0356,0.247,0.112534,27.251,-287.440932,-287.433077,-287.432133,-287.473067,7
1234,CC(O)C#CC#C,1.3096,71.29,-0.2485,-0.0237,0.2248,0.098957,28.381,-307.260972,-307.252965,-307.252021,-307.293052,7
1235,CC(O)C#CC#N,4.2762,64.11,-0.2903,-0.0509,0.2394,0.088846,26.035,-323.360471,-323.352878,-323.351934,-323.392392,7
1236,CC(C)C#CC=O,3.8667,69.0,-0.2626,-0.0578,0.2048,0.122415,28.339,-308.505951,-308.497379,-308.496434,-308.54241,7
1237,CC(O)C#CC=O,3.0147,61.63,-0.2706,-0.0659,0.2047,0.098897,27.125,-344.426799,-344.41858,-344.417636,-344.4602,7
1238,CC(C)CCC#C,0.864,73.77,-0.257,0.0584,0.3154,0.169238,32.317,-273.762889,-273.753957,-273.753013,-273.796189,7
1239,CC(C)CCC#N,4.2459,68.71,-0.3136,0.0381,0.3517,0.15912,30.158,-289.87199,-289.863454,-289.86251,-289.905076,7
1240,CC(C)NCC#N,4.2551,65.88,-0.2467,0.0239,0.2706,0.147574,29.501,-305.906809,-305.898377,-305.897433,-305.939892,7
1241,CC(C)OCC#C,1.3646,67.44,-0.252,0.0361,0.2881,0.144776,30.851,-309.677968,-309.669192,-309.668248,-309.711516,7
1242,CC(C)OCC#N,4.7243,62.39,-0.2789,0.0134,0.2923,0.134527,28.771,-325.784384,-325.775982,-325.775038,-325.817748,7
1243,CC(O)CCC#C,1.487,66.62,-0.2539,0.0595,0.3134,0.145642,31.127,-309.690179,-309.681525,-309.68058,-309.723169,7
1244,CC(O)CCC#N,4.0705,61.71,-0.284,0.0397,0.3237,0.135535,28.936,-325.799404,-325.791167,-325.790223,-325.832138,7
1245,CN(C)CCC#N,4.1615,66.01,-0.2293,0.0361,0.2654,0.147662,28.992,-305.900638,-305.892269,-305.891325,-305.933679,7
1246,CC(C)CCC=O,2.8513,69.1,-0.2475,-0.0181,0.2294,0.169116,31.088,-310.940611,-310.931655,-310.930711,-310.974733,7
1247,CC(C)CNC=O,3.6758,65.32,-0.2497,0.0333,0.283,0.159125,30.198,-327.014214,-327.00557,-327.004626,-327.048002,7
1248,CC(C)COC=O,4.0394,62.11,-0.2771,0.0095,0.2866,0.146269,29.086,-346.886411,-346.877908,-346.876964,-346.92005,7
1249,CC(C)OCC=O,3.0075,62.0,-0.2546,-0.0261,0.2285,0.144496,29.819,-346.859384,-346.850546,-346.849601,-346.893533,7
1250,CC(O)CCC=O,3.3221,62.23,-0.2472,-0.0172,0.23,0.145583,29.855,-346.867789,-346.859151,-346.858207,-346.90144,7
1251,CC(O)CNC=O,3.6492,58.93,-0.2474,0.0347,0.2821,0.135777,28.745,-362.94204,-362.933789,-362.932845,-362.975246,7
1252,CC(O)COC=N,2.254,59.53,-0.2565,0.0222,0.2787,0.134919,28.918,-362.906662,-362.898251,-362.897307,-362.940129,7
1253,CC(O)COC=O,5.3405,55.11,-0.2709,0.0142,0.2851,0.122847,27.823,-382.810709,-382.802647,-382.801703,-382.843261,7
1254,CC(=O)NC=NC,2.0056,64.97,-0.247,-0.0115,0.2355,0.123635,27.814,-341.878745,-341.870435,-341.869491,-341.912175,7
1255,CN=CNC(=O)N,2.7619,61.0,-0.2419,0.008,0.2498,0.113425,27.42,-357.941534,-357.933674,-357.932729,-357.973624,7
1256,CC(=O)OC=NC,0.455,59.47,-0.2618,-0.0183,0.2435,0.110723,26.801,-361.750275,-361.742143,-361.741199,-361.783306,7
1257,CN=COC(=O)N,1.7184,55.46,-0.2585,0.0074,0.2659,0.100338,26.581,-377.816587,-377.80863,-377.807686,-377.849065,7
1258,NC=[NH+]CC([O-])=O,7.2557,54.97,-0.2409,0.0036,0.2444,0.101581,25.786,-377.813742,-377.806295,-377.805351,-377.845832,7
1259,CC(C)OC=NC,2.9358,69.51,-0.2434,0.0303,0.2738,0.157325,30.805,-326.983087,-326.974203,-326.973259,-327.016616,7
1260,CC(=O)C#CCO,4.7432,61.49,-0.2573,-0.0481,0.2092,0.098529,27.325,-344.431301,-344.422854,-344.42191,-344.465251,7
1261,CCC#CC(=O)C,3.5208,68.51,-0.2523,-0.0439,0.2084,0.12236,28.531,-308.518276,-308.509654,-308.508709,-308.552603,7
1262,CCC#CC(=O)N,3.9461,64.39,-0.2494,-0.015,0.2344,0.111834,28.356,-324.588418,-324.579753,-324.578809,-324.623838,7
1263,C(C#CC(=O)N)O,5.3033,57.35,-0.2558,-0.0193,0.2366,0.088062,27.15,-360.501085,-360.492639,-360.491695,-360.535345,7
1264,[NH3+]CC#CC([O-])=O,5.3628,56.69,-0.263,-0.0392,0.2238,0.089488,25.671,-360.501473,-360.493727,-360.492782,-360.534734,7
1265,CC(C)C#CCO,1.2842,70.02,-0.2409,0.0361,0.277,0.145957,31.032,-309.688611,-309.679458,-309.678514,-309.724025,7
1266,CC(O)C#CCO,1.5467,62.29,-0.2595,0.0272,0.2867,0.122717,29.684,-345.613895,-345.605137,-345.604193,-345.648135,7
1267,CCC#CC(C)C,0.088,77.09,-0.2393,0.0609,0.3002,0.169677,32.262,-273.773955,-273.764645,-273.7637,-273.809344,7
1268,CCC#CC(C)O,1.8282,69.76,-0.2487,0.0417,0.2904,0.14603,31.088,-309.69664,-309.687536,-309.686592,-309.733027,7
1269,CC(C)N=COC,2.7971,69.8,-0.2473,0.0246,0.2719,0.15739,30.839,-326.978724,-326.969665,-326.968721,-327.012811,7
1270,CC(=N)OCCO,1.2514,58.74,-0.2714,0.0271,0.2984,0.135552,28.474,-362.917261,-362.909041,-362.908097,-362.950291,7
1271,CC(=O)CCCO,3.8961,61.44,-0.2439,-0.0087,0.2352,0.145338,30.163,-346.873992,-346.864937,-346.863992,-346.908901,7
1272,CC(=O)NCCO,3.6552,58.98,-0.2385,0.0398,0.2783,0.13552,29.109,-362.945811,-362.937134,-362.93619,-362.980361,7
1273,CC(=O)OCCO,1.8227,54.39,-0.273,0.0099,0.2829,0.123101,27.705,-382.824468,-382.816163,-382.815219,-382.858285,7
1274,CCCCC(=O)C,2.5767,68.54,-0.2413,-0.0069,0.2344,0.168818,31.44,-310.954514,-310.945247,-310.944303,-310.989533,7
1275,CCCCC(=O)N,3.43,64.98,-0.2427,0.0361,0.2788,0.158721,31.054,-327.025329,-327.01624,-327.015295,-327.060099,7
1276,CCCNC(=O)C,3.4726,65.86,-0.2396,0.0386,0.2781,0.158619,30.683,-327.023352,-327.014207,-327.013263,-327.059074,7
1277,CCCNC(=O)N,3.6036,62.09,-0.2422,0.0606,0.3028,0.148453,30.128,-343.084333,-343.075705,-343.074761,-343.118303,7
1278,CCCOC(=O)C,2.0071,61.83,-0.265,0.02,0.285,0.146096,29.339,-346.903261,-346.894413,-346.893469,-346.937865,7
1279,CCCOC(=O)N,2.462,57.94,-0.264,0.0595,0.3235,0.135959,28.9,-362.967171,-362.95874,-362.957795,-363.000762,7
1280,CC[NH2+]CC([O-])=O,5.3151,57.48,-0.248,0.0213,0.2693,0.136774,27.354,-362.945907,-362.938068,-362.937124,-362.978657,7
1281,CCOCC(=O)C,3.4626,62.56,-0.2438,-0.0092,0.2346,0.144657,29.766,-346.865957,-346.856961,-346.856017,-346.900596,7
1282,CCOCC(=O)N,4.1238,58.9,-0.2453,0.0284,0.2737,0.134589,29.358,-362.935404,-362.926652,-362.925708,-362.969766,7
1283,C[NH2+]CCC([O-])=O,6.1962,57.97,-0.2479,0.0284,0.2763,0.137311,26.832,-362.946707,-362.939101,-362.938157,-362.978786,7
1284,CC(=O)CCOC,1.5782,61.93,-0.2465,-0.0117,0.2348,0.145053,29.661,-346.867207,-346.858197,-346.857253,-346.901901,7
1285,COCCC(=O)N,2.5104,58.21,-0.2476,0.0319,0.2795,0.134737,29.405,-362.938449,-362.92947,-362.928526,-362.973821,7
1286,C(CC(=O)N)CO,4.6,57.85,-0.2448,0.0347,0.2796,0.135165,29.83,-362.944759,-362.935797,-362.934853,-362.979581,7
1287,C(CO)NC(=O)N,4.0322,54.97,-0.2398,0.0615,0.3013,0.125275,28.576,-379.006904,-378.998708,-378.997764,-379.04013,7
1288,C(COC(=O)N)O,2.9228,50.55,-0.271,0.0498,0.3209,0.11291,27.28,-398.888473,-398.880552,-398.879608,-398.921543,7
1289,[NH3+]CCCC([O-])=O,6.8096,57.27,-0.2369,0.0368,0.2737,0.137916,26.844,-362.952198,-362.944708,-362.943764,-362.984179,7
1290,CC(C)CCCO,1.299,71.46,-0.2615,0.0807,0.3422,0.193012,33.643,-312.126356,-312.116803,-312.115859,-312.160781,7
1291,CC(C)OCCO,2.3094,64.84,-0.2571,0.0766,0.3337,0.169552,31.621,-348.051405,-348.042453,-348.041508,-348.085275,7
1292,CC(O)CCCO,1.7364,64.63,-0.2581,0.0724,0.3304,0.169494,32.445,-348.052763,-348.043488,-348.042544,-348.086794,7
1293,CCCCC(C)C,0.0577,78.7,-0.2997,0.0862,0.3858,0.216412,34.915,-276.206257,-276.196497,-276.195553,-276.240836,7
1294,CCCCC(C)O,1.4237,71.61,-0.261,0.0739,0.3349,0.192944,33.692,-312.133063,-312.123614,-312.12267,-312.167188,7
1295,CCCOC(C)C,0.9066,72.3,-0.2456,0.088,0.3336,0.192289,33.453,-312.128001,-312.118424,-312.11748,-312.162713,7
1296,CCOCC(C)C,0.8536,72.37,-0.2489,0.088,0.337,0.192456,33.273,-312.126544,-312.117027,-312.116082,-312.160843,7
1297,CCOCC(C)O,2.2405,64.82,-0.2572,0.0792,0.3364,0.169559,31.636,-348.053064,-348.044051,-348.043107,-348.086845,7
1298,CC(C)CCOC,1.0262,72.19,-0.2495,0.0835,0.333,0.19265,33.135,-312.119017,-312.109494,-312.10855,-312.153443,7
1299,COCCC(C)O,0.4474,65.05,-0.2482,0.0717,0.3199,0.169192,31.914,-348.045948,-348.036728,-348.035784,-348.079973,7
1300,CC1(CCC1=O)C,2.6086,64.27,-0.2338,-0.0164,0.2174,0.146469,28.48,-309.738513,-309.730687,-309.729743,-309.770655,7
1301,CC1(CNC1=O)C,3.4842,61.14,-0.2417,0.0406,0.2823,0.136142,27.589,-325.809179,-325.80157,-325.800626,-325.840507,7
1302,CC1(C)COC1=N,2.4567,61.5,-0.2609,0.0323,0.2932,0.136267,27.018,-325.785262,-325.777909,-325.776964,-325.816273,7
1303,CC1(COC1=O)C,3.9969,56.57,-0.2679,0.0137,0.2816,0.124338,25.972,-345.689766,-345.682556,-345.681612,-345.720707,7
1304,CC1(C(=O)CN1)C,2.4752,60.92,-0.2387,-0.0216,0.2172,0.135221,27.754,-325.778234,-325.770634,-325.76969,-325.809559,7
1305,CC1(C(=O)CO1)C,1.0703,57.48,-0.2523,-0.0288,0.2235,0.122413,26.937,-345.661057,-345.653514,-345.65257,-345.692435,7
1306,CC1(N)COC1=O,4.1989,53.12,-0.2585,0.0086,0.2671,0.113257,25.64,-361.731914,-361.724741,-361.723797,-361.762913,7
1307,CC1(O)CCC1=O,2.0822,57.22,-0.2472,-0.0286,0.2186,0.122791,27.353,-345.663386,-345.655772,-345.654828,-345.695098,7
1308,CC1(O)CNC1=O,2.5062,54.09,-0.2424,0.026,0.2684,0.112415,26.451,-361.733362,-361.725984,-361.72504,-361.764477,7
1309,CC1(O)COC1=N,1.4261,54.49,-0.2678,0.0185,0.2864,0.112382,25.984,-361.709679,-361.702484,-361.70154,-361.740635,7
1310,CC1(O)COC1=O,3.314,49.68,-0.2625,0.0008,0.2634,0.100436,24.923,-381.612501,-381.605481,-381.604536,-381.643329,7
1311,CC1(C)CCC1O,1.2635,67.09,-0.2523,0.0773,0.3296,0.170361,30.74,-310.915408,-310.907317,-310.906373,-310.946841,7
1312,CC1(C)OCC1O,2.2041,60.07,-0.2415,0.065,0.3065,0.146152,29.266,-346.840635,-346.832595,-346.831651,-346.87248,7
1313,CC1(O)CCC1O,1.0048,60.09,-0.2515,0.0751,0.3266,0.146617,29.716,-346.844016,-346.836105,-346.835161,-346.875318,7
1314,CC1CCC1(C)C,0.0751,74.1,-0.2775,0.0802,0.3577,0.194083,31.786,-274.989422,-274.981221,-274.980277,-275.020859,7
1315,CC1CCC1(C)O,1.2493,67.11,-0.2513,0.076,0.3273,0.170399,30.701,-310.918831,-310.910861,-310.909916,-310.95008,7
1316,CC1COC1(C)C,1.7334,66.82,-0.2382,0.0794,0.3176,0.169999,30.284,-310.916474,-310.908323,-310.907379,-310.948378,7
1317,CC1OCC1(C)C,1.7442,67.01,-0.24,0.0777,0.3176,0.170167,30.107,-310.913156,-310.905055,-310.904111,-310.944991,7
1318,CC1OCC1(C)O,2.3266,60.13,-0.2427,0.0662,0.309,0.146404,29.06,-346.840522,-346.832677,-346.831732,-346.871994,7
1319,CC1(C)CC1C#C,0.9315,71.46,-0.2376,0.0512,0.2888,0.146088,30.183,-272.548325,-272.540333,-272.539389,-272.579699,7
1320,CC1(C)CC1C#N,4.3317,65.9,-0.2812,0.0318,0.313,0.135985,27.959,-288.657055,-288.649459,-288.648515,-288.68824,7
1321,CC1(C)NC1C#C,1.8398,67.94,-0.2408,0.0386,0.2793,0.134725,29.281,-288.58902,-288.581169,-288.580225,-288.620346,7
1322,CC1(C)NC1C#N,4.9807,62.44,-0.2708,0.0174,0.2882,0.124443,27.186,-304.696023,-304.688535,-304.687591,-304.727176,7
1323,CC1(C)OC1C#C,1.8213,64.03,-0.2568,0.0225,0.2794,0.121773,28.649,-308.473428,-308.465612,-308.464668,-308.504795,7
1324,CC1(C)OC1C#N,4.0657,58.67,-0.2939,-0.0007,0.2932,0.111446,26.587,-324.578381,-324.570922,-324.569978,-324.609576,7
1325,CC1(O)CC1C#C,1.8006,64.02,-0.2424,0.0474,0.2898,0.122283,29.073,-308.472221,-308.464498,-308.463553,-308.503358,7
1326,CC1(O)CC1C#N,4.5946,58.65,-0.2794,0.0275,0.3069,0.112066,26.907,-324.580268,-324.572915,-324.571971,-324.611244,7
1327,CC1(C)CC1C=O,3.3742,66.52,-0.243,-0.0155,0.2275,0.146416,28.845,-309.727166,-309.719292,-309.718348,-309.75884,7
1328,CC1(CN1C=O)C,3.7136,62.74,-0.2489,0.0044,0.2533,0.135047,27.758,-325.781571,-325.773859,-325.772915,-325.813075,7
1329,CC1(C)NC1C=O,3.3484,62.67,-0.2452,-0.0254,0.2198,0.134951,28.058,-325.768959,-325.761205,-325.760261,-325.8006,7
1330,CC1(C)OC1C=O,3.3635,58.98,-0.2568,-0.0411,0.2157,0.121962,27.299,-345.650323,-345.642644,-345.641699,-345.681761,7
1331,CC1(O)CC1C=O,4.244,59.3,-0.2462,-0.0197,0.2265,0.122453,27.803,-345.650338,-345.642702,-345.641758,-345.681809,7
1332,CC1(C)CC1CO,1.3945,68.29,-0.2565,0.0789,0.3355,0.169894,31.481,-310.906568,-310.897972,-310.897028,-310.939073,7
1333,CC1(C)NC1CO,2.4163,64.35,-0.2428,0.0719,0.3147,0.159218,30.22,-326.954795,-326.946552,-326.945608,-326.987117,7
1334,CC1(C)OC1CO,2.1917,60.72,-0.2586,0.0813,0.3399,0.146082,29.775,-346.839235,-346.830952,-346.830008,-346.871645,7
1335,CC1(O)CC1CO,1.9707,61.14,-0.249,0.0726,0.3217,0.146199,30.342,-346.831139,-346.822854,-346.82191,-346.863303,7
1336,CCC1CC1(C)C,0.1119,75.32,-0.2555,0.0888,0.3443,0.193333,32.759,-274.987297,-274.978488,-274.977544,-275.019934,7
1337,CCC1CC1(C)O,1.2841,68.11,-0.2454,0.079,0.3244,0.169716,31.592,-310.912131,-310.903647,-310.902703,-310.944406,7
1338,CCC1OC1(C)C,1.7349,68.2,-0.254,0.0918,0.3458,0.169115,31.338,-310.918822,-310.910141,-310.909196,-310.951581,7
1339,CCN1CC1(C)C,1.0894,72.35,-0.219,0.0873,0.3063,0.181313,31.966,-291.024232,-291.015563,-291.014619,-291.056693,7
1340,COC1CC1(C)C,0.965,68.75,-0.2406,0.0932,0.3339,0.169391,31.118,-310.901659,-310.893126,-310.892182,-310.933912,7
1341,COC1CC1(C)O,0.8854,61.08,-0.2352,0.08,0.3153,0.145684,29.989,-346.825562,-346.817332,-346.816388,-346.857503,7
1342,CC1(CC=CC1)C,0.1035,71.52,-0.2344,0.0313,0.2657,0.171964,28.498,-273.806349,-273.799098,-273.798154,-273.837017,7
1343,CC1(CN=CO1)C,1.9532,60.01,-0.2445,0.0284,0.2729,0.136875,25.922,-325.805017,-325.798027,-325.797083,-325.835879,7
1344,CC1(O)CC=CC1,1.2871,64.48,-0.2376,0.0282,0.2658,0.148286,27.395,-309.733988,-309.726958,-309.726014,-309.76457,7
1345,CC1(CCC=C1)C,0.1198,72.21,-0.2351,0.03,0.2651,0.171962,28.681,-273.806375,-273.798985,-273.798041,-273.837238,7
1346,CC1(COC=N1)C,1.4328,60.43,-0.2471,0.0256,0.2727,0.137006,25.909,-325.800949,-325.793924,-325.79298,-325.83194,7
1347,CC1(C=CCO1)C,1.3834,65.66,-0.2297,0.0195,0.2492,0.147403,27.428,-309.731369,-309.724077,-309.723132,-309.762326,7
1348,CC1(O)CCC=C1,1.3288,65.1,-0.2429,0.0236,0.2665,0.148216,27.597,-309.733888,-309.72668,-309.725736,-309.764755,7
1349,CC1(CCCC1)C,0.0504,73.18,-0.2969,0.0719,0.3689,0.195833,30.228,-275.012535,-275.004678,-275.003734,-275.044138,7
1350,CC1(CCCO1)C,1.4135,66.79,-0.2381,0.0787,0.3168,0.171716,28.7,-310.94019,-310.932627,-310.931683,-310.971715,7
1351,CC1(CCOC1)C,1.4972,66.33,-0.2434,0.075,0.3184,0.17205,28.45,-310.932716,-310.925095,-310.924151,-310.964626,7
1352,CC1(COCO1)C,1.2671,59.62,-0.2499,0.0829,0.3328,0.147852,27.023,-346.863396,-346.856044,-346.855099,-346.894725,7
1353,CC1(OCCO1)C,0.7558,59.97,-0.2478,0.0851,0.3329,0.147486,27.271,-346.868661,-346.861257,-346.860313,-346.900146,7
1354,CC1(CCCC1)O,1.2861,66.51,-0.2594,0.068,0.3274,0.172177,29.035,-310.94266,-310.935106,-310.934161,-310.974251,7
1355,CC1(O)CCOC1,1.1467,59.29,-0.2458,0.0683,0.3141,0.14846,27.268,-346.859213,-346.851913,-346.850969,-346.890853,7
1356,CC1(C)C(O)C1O,1.9606,60.43,-0.2271,0.0562,0.2832,0.146016,30.591,-346.833711,-346.825409,-346.824464,-346.865542,7
1357,CC1(O)C(O)C1O,0.9839,53.19,-0.2236,0.0508,0.2745,0.122297,29.487,-382.757521,-382.749529,-382.748585,-382.788967,7
1358,CC1C(C)C1(C)C,0.0569,74.93,-0.2497,0.0827,0.3324,0.192745,33.607,-274.986857,-274.977725,-274.976781,-275.019484,7
1359,CC1C(C)C1(C)O,1.3601,67.7,-0.2379,0.0772,0.3152,0.169222,32.405,-310.91227,-310.903513,-310.902569,-310.944426,7
1360,CC1C(O)C1(C)C,1.2775,67.65,-0.2382,0.0724,0.3106,0.16932,32.236,-310.911364,-310.902599,-310.901655,-310.943551,7
1361,CC1C(O)C1(C)O,1.0529,60.53,-0.2404,0.0705,0.3109,0.145588,31.098,-346.836423,-346.827969,-346.827025,-346.868312,7
1362,CC1N(C)C1(C)C,1.2476,71.72,-0.2097,0.082,0.2917,0.180715,32.877,-291.021574,-291.012519,-291.011574,-291.054234,7
1363,C#CCC(=O)C#C,2.9432,59.98,-0.267,-0.0641,0.2029,0.074543,25.907,-306.056425,-306.04892,-306.047976,-306.08835,7
1364,C#CCC(=O)C#N,3.0728,54.62,-0.2896,-0.0944,0.1953,0.063906,24.092,-322.155306,-322.148109,-322.147165,-322.187003,7
1365,C#CC(=O)CC#N,5.8999,54.85,-0.2937,-0.0832,0.2104,0.064294,23.798,-322.161948,-322.154824,-322.15388,-322.193705,7
1366,C(C#N)C(=O)C#N,2.5898,49.53,-0.3277,-0.1151,0.2126,0.053602,22.051,-338.257996,-338.25117,-338.250226,-338.289512,7
1367,C#CCC(=O)C=O,0.572,53.76,-0.2571,-0.1038,0.1533,0.074512,24.902,-343.232602,-343.225157,-343.224213,-343.264881,7
1368,C(C#N)C(=O)C=O,4.818,49.13,-0.2777,-0.1201,0.1575,0.063841,22.981,-359.328735,-359.321571,-359.320626,-359.360936,7
1369,C#CC(=N)NC=O,5.2935,57.62,-0.2552,-0.0515,0.2037,0.07735,24.356,-339.419688,-339.412572,-339.411628,-339.451361,7
1370,N=C(OC=O)C#C,4.1393,53.35,-0.2861,-0.0638,0.2223,0.064516,23.293,-359.297643,-359.290682,-359.289738,-359.329189,7
1371,N=C(OC=O)C#N,2.7129,48.09,-0.3102,-0.0914,0.2188,0.053821,21.512,-375.394844,-375.38817,-375.387226,-375.426275,7
1372,C(=N)NC(=N)C#N,1.8946,58.92,-0.2655,-0.0703,0.1952,0.079516,23.481,-335.632054,-335.625156,-335.624212,-335.663291,7
1373,C#CC(=O)NC=N,5.1914,58.24,-0.2549,-0.0509,0.204,0.077374,24.471,-339.418028,-339.410839,-339.409895,-339.449597,7
1374,N=COC(=O)C#C,0.8115,54.23,-0.2877,-0.0682,0.2195,0.064727,23.195,-359.297522,-359.290584,-359.28964,-359.328928,7
1375,N=COC(=O)C#N,3.5985,48.87,-0.3116,-0.0961,0.2154,0.054026,21.441,-375.393636,-375.386992,-375.386048,-375.424914,7
1376,C#CC(=O)NC=O,5.7352,53.04,-0.2656,-0.067,0.1986,0.064901,23.417,-359.31705,-359.310041,-359.309097,-359.34852,7
1377,C(=O)C(=N)NC=O,4.8725,51.51,-0.2619,-0.0944,0.1674,0.077378,23.163,-376.595314,-376.588335,-376.58739,-376.627013,7
1378,N=C(OC=O)C=O,1.2731,46.63,-0.285,-0.1049,0.1802,0.064513,22.248,-396.475511,-396.468528,-396.467584,-396.507758,7
1379,C(=O)C(=N)NC=N,1.1294,58.23,-0.253,-0.0891,0.1639,0.090171,24.141,-356.708234,-356.701138,-356.700194,-356.739716,7
1380,C(=O)C(=O)NC=N,6.2626,52.59,-0.2514,-0.0893,0.1621,0.07707,23.53,-376.588479,-376.581318,-376.580374,-376.620363,7
1381,N=COC(=O)C=O,2.0651,48.04,-0.2804,-0.1056,0.1748,0.064543,22.343,-396.470299,-396.463344,-396.4624,-396.502059,7
1382,C(=O)C(=O)NC=O,5.8384,47.28,-0.2635,-0.1036,0.1599,0.064558,22.54,-396.486463,-396.479459,-396.478515,-396.51828,7
1383,CC#CC(=O)C#C,3.8542,65.61,-0.266,-0.0777,0.1883,0.075189,25.629,-306.067385,-306.059513,-306.058569,-306.101713,7
1384,CC#CC(=O)C#N,5.2638,60.31,-0.2983,-0.1067,0.1917,0.064536,23.824,-322.167165,-322.15959,-322.158646,-322.201365,7
1385,CC#CC(=O)C=O,5.6058,59.26,-0.2562,-0.1058,0.1504,0.074732,24.832,-343.239068,-343.231079,-343.230135,-343.274271,7
1386,CC#CC(C)C#C,0.7609,71.21,-0.2471,0.0411,0.2883,0.121897,29.904,-271.326117,-271.317342,-271.316398,-271.360595,7
1387,CC#CC(C)C#N,4.1576,66.15,-0.2669,0.0204,0.2873,0.111627,27.836,-287.433999,-287.425591,-287.424647,-287.468115,7
1388,CC#CC(N)C#N,5.0112,62.73,-0.2613,0.0048,0.2661,0.100789,27.312,-303.472917,-303.464624,-303.463679,-303.507239,7
1389,CC#CC(O)C#C,1.9816,64.01,-0.2555,0.0123,0.2678,0.098387,28.527,-307.24543,-307.23695,-307.236006,-307.279618,7
1390,CC#CC(O)C#N,4.1824,59.11,-0.2796,-0.0099,0.2697,0.088005,26.523,-323.351196,-323.343089,-323.342145,-323.384893,7
1391,CC#CC(C)C=O,2.8947,67.12,-0.2428,-0.0256,0.2172,0.12176,28.802,-308.508254,-308.499391,-308.498446,-308.544744,7
1392,CC#CC(O)C=O,2.7775,59.52,-0.255,-0.0418,0.2133,0.098575,26.937,-344.431605,-344.423381,-344.422437,-344.466028,7
1393,CC(CC#C)C#C,0.1459,68.84,-0.2592,0.0391,0.2983,0.122016,29.706,-271.319942,-271.311759,-271.310815,-271.352034,7
1394,CC(CC#C)C#N,3.5402,63.46,-0.2807,0.0212,0.3019,0.111784,27.602,-287.427764,-287.419937,-287.418992,-287.459696,7
1395,CC(CC#N)C#C,3.4211,63.59,-0.2801,0.0192,0.2994,0.111784,27.582,-287.427777,-287.419963,-287.419019,-287.459713,7
1396,CC(CC#N)C#N,0.6891,58.34,-0.3343,0.0003,0.3346,0.101478,25.55,-303.533559,-303.526088,-303.525144,-303.565337,7
1397,NC(CC#C)C#N,2.3425,60.22,-0.2691,0.0174,0.2865,0.100805,27.234,-303.468081,-303.460314,-303.45937,-303.500018,7
1398,NC(CC#N)C#C,3.1706,60.16,-0.2606,0.012,0.2727,0.100895,27.071,-303.469082,-303.461435,-303.460491,-303.500832,7
1399,NC(CC#N)C#N,0.9885,54.96,-0.2841,-0.0074,0.2767,0.09046,25.146,-319.573727,-319.566389,-319.565445,-319.605346,7
1400,OC(CC#C)C#C,1.5976,61.8,-0.2606,0.0238,0.2843,0.09829,28.479,-307.239887,-307.231905,-307.230961,-307.271909,7
1401,OC(CC#C)C#N,2.8469,56.6,-0.2811,0.0024,0.2835,0.087935,26.433,-323.345161,-323.337545,-323.336601,-323.376993,7
1402,OC(CC#N)C#C,4.8335,56.7,-0.2889,0.006,0.2949,0.088049,26.357,-323.347275,-323.339673,-323.338729,-323.379109,7
1403,OC(CC#N)C#N,1.4164,51.65,-0.3262,-0.0167,0.3095,0.077649,24.36,-339.450173,-339.442938,-339.441994,-339.481796,7
1404,CC(CC#C)C=O,2.2671,63.74,-0.252,-0.0277,0.2243,0.121788,28.608,-308.497008,-308.488744,-308.4878,-308.530026,7
1405,CC(CC#N)C=O,3.0734,58.21,-0.2731,-0.0423,0.2308,0.111624,26.382,-324.607903,-324.600119,-324.599175,-324.640346,7
1406,CN(CC#C)C=O,3.4414,60.97,-0.2516,0.0187,0.2703,0.111681,27.075,-324.560961,-324.553079,-324.552135,-324.593385,7
1407,CN(CC#N)C=O,3.2465,56.22,-0.2711,-0.0013,0.2699,0.101257,25.109,-340.665904,-340.658365,-340.65742,-340.698145,7
1408,OC(CC#C)C=O,1.8451,55.96,-0.2675,-0.0428,0.2247,0.098926,26.591,-344.426062,-344.418527,-344.417582,-344.457887,7
1409,OC(CC#N)C=O,4.1242,51.87,-0.2981,-0.0634,0.2347,0.088306,24.692,-360.529992,-360.522703,-360.521759,-360.561849,7
1410,CC(CC=O)C#C,2.1768,63.84,-0.2529,-0.0289,0.224,0.121699,28.587,-308.496384,-308.488145,-308.4872,-308.529306,7
1411,CC(CC=O)C#N,2.3599,58.72,-0.2714,-0.0443,0.2271,0.111437,26.519,-324.603558,-324.595663,-324.594719,-324.636362,7
1412,CC(NC=O)C#C,3.32,61.02,-0.2533,0.0207,0.274,0.111518,27.757,-324.569051,-324.561042,-324.560098,-324.60211,7
1413,CC(NC=O)C#N,3.6016,56.08,-0.2751,0.001,0.2762,0.101215,25.702,-340.674935,-340.667314,-340.66637,-340.707538,7
1414,CC(OC=N)C#C,3.2872,61.8,-0.2661,0.0166,0.2826,0.110882,27.634,-324.53683,-324.528812,-324.527868,-324.569522,7
1415,CC(OC=N)C#N,3.401,56.98,-0.2856,-0.0024,0.2832,0.100392,25.702,-340.64124,-340.633541,-340.632597,-340.673819,7
1416,CC(OC=O)C#C,3.9195,57.19,-0.2778,-0.0018,0.276,0.098627,26.632,-344.439723,-344.431893,-344.430949,-344.472302,7
1417,CC(OC=O)C#N,4.1997,52.59,-0.3,-0.0218,0.2782,0.088119,24.694,-360.542928,-360.535412,-360.534468,-360.575597,7
1418,OC(CC=O)C#C,3.1219,56.73,-0.2501,-0.0291,0.221,0.098184,27.355,-344.417597,-344.4096,-344.408656,-344.450338,7
1419,OC(CC=O)C#N,1.3957,51.86,-0.2734,-0.0442,0.2293,0.087782,25.28,-360.52294,-360.515346,-360.514402,-360.555317,7
1420,CC(CC=O)C=O,0.5858,59.36,-0.2545,-0.0412,0.2133,0.121569,27.478,-345.674176,-345.665811,-345.664867,-345.70828,7
1421,CC(NC=O)C=O,2.863,56.21,-0.255,-0.0361,0.219,0.11152,26.513,-361.749428,-361.741505,-361.74056,-361.782464,7
1422,CC(OC=N)C=O,3.0597,57.05,-0.2654,-0.0409,0.2245,0.110468,26.639,-361.716824,-361.708768,-361.707823,-361.750142,7
1423,CC(OC=O)C=O,2.3722,52.52,-0.2745,-0.0483,0.2262,0.098321,25.598,-381.619786,-381.611962,-381.611018,-381.652734,7
1424,CN(CC=O)C=O,1.2395,56.52,-0.2525,-0.0456,0.2069,0.111234,26.121,-361.739999,-361.732075,-361.731131,-361.772962,7
1425,OC(CC=O)C=O,1.7229,52.54,-0.2569,-0.0521,0.2048,0.0986,25.572,-381.602419,-381.594748,-381.593803,-381.635231,7
1426,CC(=NC)NC=O,1.7589,64.29,-0.2468,-0.0119,0.2349,0.123886,27.579,-341.869641,-341.861452,-341.860508,-341.902708,7
1427,CC(=NC)OC=O,4.3756,58.19,-0.2587,-0.0171,0.2416,0.110524,27.02,-361.742598,-361.734326,-361.733382,-361.775876,7
1428,CN=C(N)NC=O,0.6445,59.34,-0.2264,-0.0086,0.2178,0.113649,26.863,-357.934562,-357.926897,-357.925953,-357.966316,7
1429,CN=CN(C)C=O,2.6154,65.22,-0.2485,-0.0124,0.236,0.124114,27.096,-341.865386,-341.857379,-341.856435,-341.897658,7
1430,CC#CC(=O)CO,4.7561,61.12,-0.2543,-0.0448,0.2095,0.098324,27.439,-344.433499,-344.424896,-344.423952,-344.469488,7
1431,CCC(=O)C#CC,3.4237,68.17,-0.2525,-0.0431,0.2094,0.121957,28.716,-308.519863,-308.511019,-308.510074,-308.55588,7
1432,CC#CC(=O)NC,3.9779,65.82,-0.2485,-0.0131,0.2354,0.111591,28.038,-324.584824,-324.576046,-324.575102,-324.620157,7
1433,CC#CC(=O)OC,2.2415,61.53,-0.2644,-0.0302,0.2341,0.099338,26.489,-344.459234,-344.450882,-344.449937,-344.49433,7
1434,CCC(=O)CC#C,2.7209,63.33,-0.2479,-0.0146,0.2334,0.121391,28.912,-308.50722,-308.498741,-308.497797,-308.541286,7
1435,CCC(=O)CC#N,5.6727,58.49,-0.2718,-0.0345,0.2373,0.111155,26.819,-324.614082,-324.60597,-324.605025,-324.648331,7
1436,CNC(=O)CC#C,3.1768,60.6,-0.2452,0.032,0.2772,0.111633,27.842,-324.578146,-324.570004,-324.569059,-324.611188,7
1437,CNC(=O)CC#N,1.1437,55.82,-0.2683,0.0125,0.2807,0.101276,25.845,-340.684749,-340.676921,-340.675977,-340.717783,7
1438,COC(=O)CC#C,2.0283,56.09,-0.2674,0.0102,0.2776,0.098887,26.66,-344.450127,-344.442124,-344.44118,-344.483374,7
1439,COC(=O)CC#N,5.3249,51.37,-0.297,-0.0094,0.2877,0.088598,24.617,-360.556344,-360.548709,-360.547764,-360.589378,7
1440,C#CCC(=O)CO,4.03,56.49,-0.2491,-0.0164,0.2327,0.097813,27.616,-344.419977,-344.411819,-344.410875,-344.45308,7
1441,C(C#N)C(=O)CO,6.6869,51.75,-0.2738,-0.0366,0.2372,0.087505,25.548,-360.526364,-360.518564,-360.51762,-360.559368,7
1442,CCC(=N)NC=O,4.5508,59.79,-0.2511,-0.0189,0.2322,0.125042,26.874,-341.875439,-341.867667,-341.866722,-341.907737,7
1443,CCC(=O)CC=O,2.6304,59.13,-0.2494,-0.0377,0.2117,0.121749,27.528,-345.687338,-345.679064,-345.67812,-345.721263,7
1444,CCC(=O)NC=N,1.6873,62.0,-0.2577,-0.0145,0.2432,0.124828,27.187,-341.882531,-341.874536,-341.873592,-341.915713,7
1445,CCC(=O)NC=O,5.5391,56.25,-0.2499,-0.0281,0.2218,0.111916,26.378,-361.769162,-361.761227,-361.760283,-361.8022,7
1446,CCC(=O)OC=N,1.0736,57.05,-0.2756,-0.0216,0.2539,0.111738,26.215,-361.754136,-361.746252,-361.745308,-361.787064,7
1447,CNC(=O)CC=O,3.7723,56.27,-0.2481,-0.0266,0.2215,0.111551,26.774,-361.754326,-361.746142,-361.745197,-361.788061,7
1448,CNC(=O)NC=N,3.1627,57.59,-0.243,-0.0007,0.2423,0.114527,26.071,-357.944802,-357.937131,-357.936187,-357.977356,7
1449,CNC(=O)NC=O,6.333,53.67,-0.2511,-0.0073,0.2438,0.101046,26.01,-377.82658,-377.818602,-377.817658,-377.859713,7
1450,CNC(=O)OC=N,2.2159,54.6,-0.268,0.0052,0.2731,0.101303,25.52,-377.815601,-377.807799,-377.806855,-377.848312,7
1451,COC(=N)NC=O,2.7669,54.27,-0.2591,-0.0098,0.2493,0.101327,25.276,-377.797879,-377.79033,-377.789386,-377.830464,7
1452,COC(=O)CC=O,2.9146,51.96,-0.2593,-0.0321,0.2272,0.099054,25.402,-381.630205,-381.622324,-381.621379,-381.663568,7
1453,COC(=O)NC=N,3.9863,54.05,-0.2548,-0.0008,0.254,0.101505,25.32,-377.80758,-377.799863,-377.798919,-377.840129,7
1454,COC(=O)NC=O,4.8191,49.43,-0.2648,-0.019,0.2458,0.089124,24.238,-397.707881,-397.700373,-397.699429,-397.740254,7
1455,C(C(=O)NC=O)N,4.4142,52.59,-0.246,-0.0325,0.2135,0.101317,25.834,-377.811306,-377.803457,-377.802513,-377.844248,7
1456,NCC(=O)OC=N,1.2698,53.28,-0.2567,-0.0254,0.2313,0.101077,25.722,-377.795528,-377.78772,-377.786776,-377.828332,7
1457,C(C(=N)NC=O)O,4.268,52.88,-0.2676,-0.034,0.2336,0.101727,25.093,-377.799358,-377.792122,-377.791178,-377.830934,7
1458,C(C=O)C(=O)CO,3.4324,52.38,-0.2521,-0.0406,0.2114,0.098102,26.249,-381.600777,-381.59277,-381.591825,-381.634359,7
1459,C(C(=O)NC=N)O,6.3213,54.16,-0.2411,-0.0115,0.2296,0.100495,26.269,-377.78067,-377.772672,-377.771728,-377.814079,7
1460,C(C(=O)NC=O)O,6.8724,49.53,-0.2525,-0.0299,0.2225,0.088083,25.203,-397.680771,-397.673011,-397.672066,-397.713681,7
1461,OCC(=O)OC=N,1.4382,50.12,-0.2785,-0.0235,0.255,0.088035,25.013,-397.667072,-397.659391,-397.658446,-397.699608,7
1462,CC#CC(C)CO,1.4622,69.17,-0.2426,0.0614,0.304,0.145766,31.269,-309.695742,-309.6864,-309.685456,-309.731225,7
1463,CC#CC(O)CO,3.0776,62.31,-0.2511,0.0275,0.2787,0.122947,29.344,-345.621773,-345.613117,-345.612173,-345.655858,7
1464,CCC(C)C#CC,0.1229,76.63,-0.2394,0.0641,0.3035,0.169246,32.502,-273.773506,-273.763974,-273.76303,-273.809041,7
1465,CCC(O)C#CC,1.8851,69.52,-0.2481,0.0411,0.2892,0.145641,31.297,-309.697879,-309.688604,-309.68766,-309.733049,7
1466,COC(C)C#CC,0.9536,70.15,-0.2413,0.0476,0.2889,0.145042,30.902,-309.684571,-309.675226,-309.674282,-309.72018,7
1467,CC(CO)CC#C,1.7586,66.12,-0.259,0.0538,0.3128,0.145683,31.13,-309.684327,-309.675583,-309.674639,-309.717268,7
1468,CC(CO)CC#N,4.9239,61.15,-0.2819,0.0339,0.3158,0.135494,28.99,-325.793166,-325.784794,-325.78385,-325.825959,7
1469,CCC(C)CC#C,0.744,73.38,-0.2584,0.0553,0.3136,0.169257,32.331,-273.763068,-273.754165,-273.753221,-273.796122,7
1470,CCC(C)CC#N,4.0941,68.29,-0.3142,0.0351,0.3493,0.159135,30.173,-289.872246,-289.863729,-289.862785,-289.905125,7
1471,CCC(O)CC#C,1.7323,66.44,-0.255,0.0489,0.3039,0.145446,31.246,-309.688194,-309.679442,-309.678498,-309.721182,7
1472,CCC(O)CC#N,4.9708,61.52,-0.2866,0.0292,0.3159,0.135337,29.062,-325.796704,-325.788371,-325.787427,-325.829447,7
1473,CCN(C)CC#N,4.1783,65.7,-0.2359,0.023,0.2589,0.147412,29.115,-305.898313,-305.88997,-305.889026,-305.931055,7
1474,COC(C)CC#C,1.4918,66.33,-0.2505,0.0573,0.3077,0.145061,30.835,-309.678344,-309.669535,-309.668591,-309.711717,7
1475,COC(C)CC#N,4.4834,61.49,-0.2684,0.0366,0.305,0.134922,28.7,-325.787515,-325.779097,-325.778153,-325.820648,7
1476,OCC(O)CC#C,2.0606,59.11,-0.2614,0.0396,0.3009,0.122878,29.243,-345.614442,-345.606301,-345.605357,-345.646736,7
1477,OCC(O)CC#N,4.2798,54.15,-0.2769,0.0295,0.3064,0.112155,27.676,-361.717032,-361.709042,-361.708097,-361.74948,7
1478,CC(CO)CC=O,3.2548,61.44,-0.2499,-0.0204,0.2295,0.145476,29.951,-346.86207,-346.853274,-346.85233,-346.895833,7
1479,CC(CO)NC=O,4.2236,58.51,-0.2446,0.0375,0.2821,0.135832,28.787,-362.938898,-362.930544,-362.9296,-362.972383,7
1480,CC(CO)OC=N,3.3866,59.65,-0.2637,0.0184,0.2822,0.135273,28.59,-362.909074,-362.900811,-362.899866,-362.94209,7
1481,CC(CO)OC=O,3.2115,55.07,-0.2795,0.0013,0.2808,0.122964,27.628,-382.812383,-382.804246,-382.803302,-382.845631,7
1482,CCC(C)CC=O,2.8115,68.5,-0.2474,-0.0192,0.2282,0.169072,31.147,-310.940195,-310.931223,-310.930278,-310.974155,7
1483,CCC(C)NC=O,3.6266,65.37,-0.2483,0.0344,0.2828,0.158888,30.371,-327.016183,-327.007455,-327.006511,-327.050161,7
1484,CCC(C)OC=O,4.0656,62.08,-0.2745,0.0105,0.285,0.145953,29.321,-346.890881,-346.882317,-346.881372,-346.924505,7
1485,CCC(O)CC=O,3.2998,61.58,-0.2432,-0.0202,0.223,0.145479,29.997,-346.866543,-346.857832,-346.856888,-346.900174,7
1486,COC(C)CC=O,3.2661,61.83,-0.2412,-0.0176,0.2235,0.144979,29.678,-346.857051,-346.848202,-346.847258,-346.891212,7
1487,OCC(O)CC=O,1.3133,54.37,-0.257,-0.0282,0.2288,0.122703,28.049,-382.790027,-382.781886,-382.780942,-382.823001,7
1488,CCN=C(C#N)N,5.0519,62.56,-0.2582,-0.0392,0.219,0.112923,27.74,-320.770299,-320.762347,-320.761402,-320.802525,7
1489,CCN=C(C=O)N,2.7291,62.54,-0.2441,-0.06,0.1841,0.124034,28.114,-341.85365,-341.845634,-341.84469,-341.886024,7
1490,CCCC(=O)C#C,2.6768,64.62,-0.263,-0.0549,0.2082,0.122086,28.48,-308.505267,-308.497008,-308.496064,-308.538288,7
1491,CCCC(=O)C#N,3.6593,59.35,-0.2959,-0.0845,0.2113,0.111499,26.677,-324.605875,-324.597918,-324.596974,-324.638709,7
1492,CCNC(=N)C#N,3.3126,61.88,-0.2508,-0.0393,0.2115,0.113279,27.173,-320.776082,-320.768059,-320.767115,-320.808925,7
1493,CCNC(=O)C#C,3.6583,62.42,-0.2566,-0.0238,0.2328,0.111771,27.757,-324.573795,-324.5657,-324.564756,-324.607477,7
1494,CCOC(=N)C#C,0.8369,62.87,-0.2644,-0.0258,0.2386,0.111582,27.313,-324.549529,-324.54171,-324.540766,-324.581766,7
1495,CCOC(=N)C#N,3.1179,57.62,-0.2952,-0.0528,0.2424,0.101091,25.405,-340.650928,-340.64343,-340.642486,-340.683012,7
1496,CCOC(=O)C#C,1.9938,58.25,-0.2779,-0.04,0.2379,0.099253,26.359,-344.449852,-344.442081,-344.441137,-344.482427,7
1497,CCOC(=O)C#N,4.3984,53.09,-0.3155,-0.0683,0.2473,0.088721,24.526,-360.549337,-360.541876,-360.540932,-360.581768,7
1498,CNCC(=O)C#N,2.7295,56.09,-0.245,-0.0898,0.1552,0.100534,25.903,-340.639366,-340.631592,-340.630648,-340.671819,7
1499,COCC(=O)C#C,3.7987,58.42,-0.2665,-0.0582,0.2083,0.098147,26.65,-344.41106,-344.403057,-344.402112,-344.443828,7
1500,COCC(=O)C#N,4.0629,53.34,-0.2881,-0.0882,0.1998,0.087438,24.938,-360.510716,-360.502986,-360.502042,-360.543333,7
1501,C#CC(=O)CCO,1.4015,57.27,-0.2671,-0.0585,0.2086,0.098667,27.189,-344.424745,-344.416715,-344.415771,-344.457536,7
1502,C(CO)C(=O)C#N,3.686,52.1,-0.2876,-0.0886,0.1989,0.08802,25.389,-360.524672,-360.516949,-360.516005,-360.557263,7
1503,CCCC(=O)C=O,1.1132,58.44,-0.2506,-0.0939,0.1567,0.122047,27.451,-345.681183,-345.672963,-345.672018,-345.714683,7
1504,CCNC(=N)C=O,3.8249,61.31,-0.2373,-0.0671,0.1702,0.123944,27.725,-341.84973,-341.841583,-341.840639,-341.882735,7
1505,CCNC(=O)C=O,2.322,56.34,-0.2508,-0.0755,0.1753,0.112327,26.294,-361.755045,-361.747226,-361.746281,-361.788152,7
1506,CCOC(=N)C=O,2.5046,56.58,-0.269,-0.0751,0.1939,0.111841,26.086,-361.728608,-361.720898,-361.719954,-361.760927,7
1507,CCOC(=O)C=O,1.9397,52.13,-0.2649,-0.084,0.1809,0.099196,25.381,-381.624797,-381.616995,-381.61605,-381.658026,7
1508,COCC(=O)C=O,1.7598,52.47,-0.2548,-0.0984,0.1563,0.098097,25.694,-381.58674,-381.578791,-381.577847,-381.619738,7
1509,C(CO)C(=O)C=O,3.2106,51.45,-0.2517,-0.0952,0.1565,0.09831,26.26,-381.593528,-381.585475,-381.584531,-381.626781,7
1510,CCC(=O)CCO,1.1385,60.94,-0.2446,-0.0093,0.2353,0.14558,30.129,-346.875201,-346.8662,-346.865256,-346.909917,7
1511,CCC(=O)COC,3.4827,62.09,-0.2436,-0.0086,0.235,0.145021,29.599,-346.861026,-346.852067,-346.851122,-346.895676,7
1512,CCCC(=O)CC,2.426,68.27,-0.2404,-0.0055,0.2349,0.168958,31.407,-310.955141,-310.945889,-310.944945,-310.990516,7
1513,CCCC(=O)CO,3.762,61.46,-0.2419,-0.007,0.2349,0.145356,30.121,-346.868453,-346.859501,-346.858557,-346.90291,7
1514,CCCC(=O)NC,3.3426,66.05,-0.2413,0.0381,0.2794,0.158899,30.574,-327.020807,-327.01174,-327.010796,-327.055427,7
1515,CCCC(=O)OC,1.5546,61.45,-0.2674,0.0194,0.2869,0.146457,29.202,-346.898838,-346.890086,-346.889142,-346.933065,7
1516,CCC(=O)NCC,3.3798,65.8,-0.2406,0.0374,0.278,0.158975,30.558,-327.023478,-327.014529,-327.013585,-327.058293,7
1517,CCNC(=O)CO,4.4501,58.99,-0.2423,0.0292,0.2715,0.135031,29.469,-362.935648,-362.92675,-362.925806,-362.970785,7
1518,CCNC(=O)NC,3.5615,63.03,-0.2372,0.0669,0.3042,0.147875,30.187,-343.078368,-343.069385,-343.068441,-343.112828,7
1519,CCNC(=O)OC,2.2518,58.55,-0.2487,0.0639,0.3125,0.135762,28.628,-362.960595,-362.951948,-362.951004,-362.994963,7
1520,CCOC(=N)CC,1.2804,65.95,-0.2566,0.039,0.2956,0.158861,30.074,-326.998454,-326.98982,-326.988876,-327.031941,7
1521,CCOC(=N)CO,2.4553,58.89,-0.2574,0.0395,0.297,0.135138,28.916,-362.918463,-362.909853,-362.908909,-362.952175,7
1522,CCOC(=N)OC,1.2128,59.05,-0.2554,0.0617,0.3171,0.135558,28.154,-362.923114,-362.914882,-362.913937,-362.95593,7
1523,CCC(=O)OCC,1.8144,61.68,-0.265,0.0212,0.2862,0.14628,29.302,-346.90405,-346.895328,-346.894384,-346.938388,7
1524,CCOC(=O)CN,1.8885,57.93,-0.2448,0.0173,0.2621,0.135625,28.803,-362.946034,-362.937343,-362.936399,-362.980507,7
1525,CCOC(=O)CO,3.1154,54.75,-0.2673,0.0196,0.2869,0.122602,28.091,-382.817123,-382.808605,-382.807661,-382.850937,7
1526,CCOC(=O)NC,2.3745,58.97,-0.2478,0.068,0.3158,0.135545,28.771,-362.962787,-362.954042,-362.953098,-362.996943,7
1527,CNC(=O)CCO,2.2747,58.61,-0.2445,0.035,0.2795,0.135431,29.342,-362.941094,-362.932206,-362.931261,-362.975697,7
1528,CNC(=O)COC,4.1765,59.74,-0.244,0.0287,0.2727,0.134805,28.848,-362.925466,-362.916581,-362.915636,-362.960229,7
1529,CNCC(=O)OC,1.5408,57.64,-0.2248,0.0147,0.2395,0.135676,28.321,-362.933001,-362.924518,-362.923574,-362.966437,7
1530,COC(=N)CCO,1.3017,58.42,-0.2603,0.034,0.2942,0.135571,28.714,-362.911941,-362.903488,-362.902544,-362.945269,7
1531,COC(=O)CCO,0.36,54.18,-0.2683,0.0158,0.2841,0.12304,27.932,-382.818623,-382.810101,-382.809157,-382.852503,7
1532,COCC(=N)OC,2.1624,58.38,-0.2558,0.0201,0.2759,0.135226,28.103,-362.897428,-362.889055,-362.888111,-362.931065,7
1533,COCC(=O)CO,4.7834,55.28,-0.2453,-0.011,0.2343,0.121404,28.328,-382.773457,-382.764788,-382.763844,-382.807335,7
1534,COCC(=O)OC,2.6142,55.18,-0.2634,0.0163,0.2797,0.122535,27.427,-382.804255,-382.795769,-382.794825,-382.837895,7
1535,C(CO)C(=O)CO,2.4739,54.13,-0.2464,-0.0109,0.2355,0.12189,28.864,-382.788561,-382.779744,-382.7788,-382.824214,7
1536,CC(CCO)C#C,1.8599,66.44,-0.259,0.0562,0.3151,0.145855,31.099,-309.681686,-309.672878,-309.671934,-309.714956,7
1537,CC(CCO)C#N,5.0868,61.31,-0.28,0.0362,0.3163,0.13567,28.981,-325.790444,-325.781991,-325.781047,-325.823588,7
1538,CCCC(C)C#C,0.7621,73.74,-0.2569,0.0586,0.3155,0.169345,32.351,-273.762417,-273.753418,-273.752474,-273.795788,7
1539,CCCC(C)C#N,4.1508,68.55,-0.3125,0.0391,0.3516,0.159202,30.226,-289.871661,-289.863021,-289.862077,-289.904897,7
1540,CCCC(N)C#N,2.9389,65.32,-0.2685,0.0292,0.2977,0.148373,29.747,-305.915175,-305.906665,-305.905721,-305.948239,7
1541,CCCC(O)C#C,1.2753,66.67,-0.2642,0.0337,0.2979,0.145756,31.07,-309.685872,-309.677142,-309.676198,-309.718959,7
1542,CCCC(O)C#N,3.4606,61.63,-0.3012,0.0125,0.3136,0.135501,28.988,-325.792503,-325.784155,-325.78321,-325.825392,7
1543,CCNC(C)C#N,4.4484,65.64,-0.2412,0.0307,0.2719,0.147668,29.68,-305.906901,-305.898386,-305.897441,-305.939991,7
1544,CCOC(C)C#C,1.313,67.42,-0.252,0.0414,0.2934,0.144989,30.817,-309.678054,-309.669245,-309.668301,-309.711706,7
1545,CCOC(C)C#N,4.5961,62.32,-0.2769,0.0204,0.2972,0.134689,28.799,-325.785038,-325.776569,-325.775625,-325.818481,7
1546,CNCC(O)C#N,5.659,58.7,-0.2603,0.0201,0.2804,0.125038,27.429,-341.829025,-341.82112,-341.820176,-341.861375,7
1547,COCC(C)C#C,1.0016,67.12,-0.2581,0.0563,0.3144,0.145567,30.547,-309.677142,-309.668398,-309.667454,-309.710239,7
1548,COCC(C)C#N,3.797,62.02,-0.2737,0.036,0.3096,0.135337,28.484,-325.785476,-325.777074,-325.77613,-325.818433,7
1549,COCC(N)C#N,3.3999,58.33,-0.2689,0.0263,0.2952,0.124531,27.997,-341.825957,-341.817654,-341.816709,-341.85896,7
1550,COCC(O)C#C,1.8302,59.54,-0.2598,0.0296,0.2894,0.121879,29.347,-345.596027,-345.587465,-345.58652,-345.629143,7
1551,COCC(O)C#N,3.945,54.67,-0.2769,0.0082,0.2851,0.111602,27.285,-361.702143,-361.693965,-361.693021,-361.735066,7
1552,NC(CCO)C#N,3.9247,58.01,-0.2675,0.0262,0.2937,0.124907,28.485,-341.834413,-341.826098,-341.825154,-341.867368,7
1553,OCCC(O)C#C,0.4306,59.31,-0.2652,0.0309,0.2962,0.122288,29.818,-345.605387,-345.596848,-345.595904,-345.638373,7
1554,OCCC(O)C#N,3.9866,54.36,-0.2801,0.0093,0.2894,0.111993,27.734,-361.711483,-361.703327,-361.702383,-361.744271,7
1555,CC(CCO)C=O,3.4376,61.53,-0.2471,-0.0198,0.2273,0.145663,29.991,-346.859809,-346.850881,-346.849937,-346.894188,7
1556,CCCC(C)C=O,2.8143,68.84,-0.2444,-0.0176,0.2268,0.169183,31.221,-310.940345,-310.931255,-310.930311,-310.974739,7
1557,CCCC(O)C=O,2.2077,62.06,-0.2727,-0.0365,0.2362,0.146116,29.301,-346.870614,-346.862228,-346.861283,-346.903618,7
1558,CCCN(C)C=O,3.9066,66.31,-0.2392,0.0332,0.2724,0.159028,29.774,-327.009009,-327.000262,-326.999318,-327.042747,7
1559,CCOC(C)C=O,2.8558,61.87,-0.2532,-0.0264,0.2268,0.144791,29.742,-346.860539,-346.851712,-346.850768,-346.894502,7
1560,CN(CCO)C=O,3.3262,58.69,-0.2477,0.0221,0.2698,0.135855,28.245,-362.930315,-362.922001,-362.921057,-362.963626,7
1561,COCC(C)C=O,1.6698,61.77,-0.2529,-0.0225,0.2304,0.14543,29.323,-346.855971,-346.84725,-346.846306,-346.88952,7
1562,COCC(O)C=O,2.5129,54.72,-0.2645,-0.037,0.2275,0.122452,27.505,-382.782183,-382.774032,-382.773087,-382.815136,7
1563,OCCC(O)C=O,1.9251,54.77,-0.27,-0.0386,0.2314,0.122637,28.066,-382.790431,-382.782236,-382.781291,-382.82329,7
1564,CC(CO)CCO,0.1428,64.09,-0.2612,0.0758,0.337,0.169582,32.45,-348.046805,-348.037437,-348.036493,-348.080947,7
1565,CCC(C)CCO,1.3242,71.22,-0.261,0.0805,0.3416,0.193096,33.666,-312.124451,-312.11489,-312.113946,-312.158831,7
1566,CCC(C)COC,0.9803,72.02,-0.2504,0.0863,0.3367,0.192734,33.142,-312.119596,-312.110095,-312.109151,-312.153779,7
1567,CCC(O)CCO,0.2392,64.19,-0.2584,0.0704,0.3288,0.169589,32.434,-348.053386,-348.044152,-348.043208,-348.087167,7
1568,CCC(O)COC,1.8129,64.79,-0.2568,0.0729,0.3297,0.169193,31.975,-348.045292,-348.03605,-348.035106,-348.079197,7
1569,CCCC(C)CC,0.0449,78.49,-0.2976,0.0854,0.383,0.216515,34.924,-276.204532,-276.194768,-276.193824,-276.239054,7
1570,CCCC(C)CO,1.2822,71.32,-0.2624,0.0787,0.3411,0.192959,33.726,-312.12682,-312.117231,-312.116287,-312.161168,7
1571,CCCC(C)OC,1.0487,71.86,-0.2476,0.0865,0.3341,0.192496,33.356,-312.12312,-312.113577,-312.112633,-312.157458,7
1572,CCCC(O)CC,1.3566,71.48,-0.2611,0.0722,0.3334,0.192945,33.722,-312.133269,-312.123814,-312.12287,-312.167204,7
1573,CCCC(O)CO,2.3595,64.07,-0.2553,0.0619,0.3173,0.170232,31.768,-348.056615,-348.047732,-348.046788,-348.089986,7
1574,CCOC(C)CC,0.9463,71.94,-0.2462,0.0873,0.3335,0.192354,33.462,-312.128429,-312.118892,-312.117948,-312.162923,7
1575,CCOC(C)CO,2.262,64.62,-0.2529,0.0811,0.334,0.169573,31.666,-348.051118,-348.04206,-348.041116,-348.08514,7
1576,COC(C)CCO,1.8037,64.36,-0.2474,0.0804,0.3278,0.169201,32.093,-348.043466,-348.034159,-348.033214,-348.077616,7
1577,COCC(C)CO,2.2837,64.88,-0.2513,0.076,0.3273,0.169225,31.91,-348.040439,-348.031116,-348.030172,-348.074454,7
1578,COCC(C)OC,0.1877,65.34,-0.2495,0.089,0.3385,0.168729,31.597,-348.034975,-348.025608,-348.024664,-348.06935,7
1579,COCC(O)CO,3.1223,57.66,-0.2586,0.0725,0.3311,0.146641,29.996,-383.971058,-383.962399,-383.961455,-384.004288,7
1580,OCCC(O)CO,2.2295,56.91,-0.2576,0.0605,0.3181,0.146825,30.491,-383.976576,-383.967904,-383.96696,-384.009816,7
1581,CC(=O)C(=O)C#C,0.3006,54.54,-0.2548,-0.1036,0.1512,0.074554,25.448,-343.242553,-343.23493,-343.233986,-343.274929,7
1582,CC(=O)C(=O)C#N,3.8243,49.26,-0.2845,-0.1344,0.1501,0.063859,23.724,-359.339915,-359.332572,-359.331628,-359.372091,7
1583,C#CC(=O)C(=N)N,1.8806,56.32,-0.253,-0.0811,0.1719,0.077006,25.653,-339.41629,-339.409078,-339.408134,-339.447459,7
1584,C(#N)C(=O)C(=N)N,5.7198,51.27,-0.2751,-0.1097,0.1654,0.066178,24.091,-355.515622,-355.508578,-355.507633,-355.546777,7
1585,C#CC(=O)C(=O)N,0.844,50.95,-0.2544,-0.0938,0.1606,0.064803,24.719,-359.317823,-359.310674,-359.30973,-359.349183,7
1586,CC(=O)C(=O)C=O,2.0069,48.54,-0.2489,-0.1149,0.134,0.074142,24.694,-380.412093,-380.404359,-380.403414,-380.444969,7
1587,C(=O)C(=O)C(=N)N,4.7634,50.48,-0.2472,-0.1063,0.1409,0.076826,24.815,-376.587519,-376.580145,-376.579201,-376.619737,7
1588,C(=O)C(=O)C(=O)N,3.4036,44.64,-0.2482,-0.1217,0.1265,0.064746,23.759,-396.486691,-396.479503,-396.478559,-396.518789,7
1589,CC(=O)C(O)C#C,2.9118,55.81,-0.2622,-0.0365,0.2257,0.098122,27.568,-344.43314,-344.425204,-344.42426,-344.465792,7
1590,CC(=O)C(O)C#N,3.6266,51.03,-0.2951,-0.0576,0.2375,0.087694,25.565,-360.538112,-360.530553,-360.529608,-360.570354,7
1591,CC(C#C)C(C)=O,2.152,62.92,-0.2436,-0.0181,0.2255,0.121273,29.461,-308.509454,-308.500986,-308.500042,-308.542719,7
1592,CC(C#C)C(N)=O,3.0247,59.59,-0.244,0.0284,0.2724,0.111508,28.782,-324.583096,-324.575038,-324.574094,-324.615648,7
1593,CC(C#N)C(C)=O,2.3072,58.06,-0.2691,-0.0369,0.2322,0.110987,27.378,-324.616647,-324.608557,-324.607613,-324.64962,7
1594,CC(C#N)C(N)=O,0.7632,54.66,-0.2683,0.009,0.2773,0.101264,26.68,-340.690205,-340.682538,-340.681594,-340.722425,7
1595,NC(=N)C(O)C#N,3.8445,52.13,-0.2724,-0.019,0.2534,0.090046,26.03,-356.698773,-356.691376,-356.690432,-356.730362,7
1596,NC(=O)C(O)C#C,4.0183,52.23,-0.2601,0.0068,0.2669,0.088374,26.775,-360.505528,-360.498134,-360.49719,-360.53703,7
1597,NC(=O)C(O)C#N,3.8481,47.5,-0.2923,-0.0144,0.2779,0.077855,24.842,-376.610619,-376.603529,-376.602585,-376.642033,7
1598,NC(C#C)C(N)=O,3.4126,55.87,-0.2409,0.0186,0.2595,0.100878,28.107,-340.624424,-340.616608,-340.615664,-340.656319,7
1599,[NH3+]C(C#C)C([O-])=O,4.9929,52.08,-0.2585,0.0077,0.2663,0.089346,25.588,-360.503506,-360.496335,-360.495391,-360.534917,7
1600,NC(C#N)C(N)=O,2.2356,51.07,-0.2641,-0.0015,0.2626,0.090402,26.165,-356.730212,-356.722687,-356.721743,-356.762044,7
1601,CC(C)C(=O)C#C,2.7723,63.92,-0.2606,-0.056,0.2046,0.121904,29.051,-308.505543,-308.497255,-308.496311,-308.538162,7
1602,CC(C)C(=O)C#N,3.6223,58.71,-0.2927,-0.0847,0.208,0.111296,27.267,-324.606491,-324.598498,-324.597553,-324.638932,7
1603,CC(O)C(=O)C#C,3.1403,57.48,-0.2721,-0.073,0.1991,0.09863,27.32,-344.433172,-344.425428,-344.424484,-344.465061,7
1604,CC(O)C(=O)C#N,1.6656,52.44,-0.2949,-0.1024,0.1925,0.087782,25.743,-360.531172,-360.523616,-360.522672,-360.563033,7
1605,CN(C)C(=N)C#N,3.2371,62.31,-0.2403,-0.0406,0.1997,0.113008,26.943,-320.767064,-320.759035,-320.758091,-320.799533,7
1606,CN(C)C(=O)C#C,3.6272,62.94,-0.2452,-0.0243,0.221,0.111252,27.873,-324.565412,-324.557264,-324.55632,-324.597719,7
1607,CN(C)C(=O)C#N,5.0952,57.54,-0.2706,-0.0495,0.2211,0.100841,25.995,-340.668108,-340.660282,-340.659338,-340.700238,7
1608,CC(C)C(=O)C=O,1.1384,57.91,-0.2489,-0.0945,0.1544,0.122012,28.006,-345.680996,-345.672767,-345.671823,-345.713823,7
1609,CC(O)C(=O)C=O,0.9633,51.49,-0.2681,-0.1102,0.1579,0.098581,26.482,-381.606362,-381.598596,-381.597651,-381.638553,7
1610,CN(C)C(=N)C=O,3.5222,61.23,-0.2335,-0.0683,0.1652,0.123837,27.441,-341.835805,-341.827772,-341.826828,-341.868118,7
1611,CN(C)C(=O)C=O,2.6207,56.89,-0.2511,-0.0741,0.177,0.111467,26.746,-361.740208,-361.732024,-361.73108,-361.773557,7
1612,CC(C#N)N(C)C,4.1669,64.73,-0.2273,0.029,0.2563,0.147068,29.885,-305.897998,-305.889567,-305.888623,-305.930279,7
1613,CC(C)C(C)C#C,0.6217,73.1,-0.2582,0.0567,0.3149,0.168953,32.932,-273.762938,-273.754018,-273.753074,-273.79562,7
1614,CC(C)C(C)C#N,3.9675,67.88,-0.3121,0.0376,0.3497,0.15875,30.839,-289.87247,-289.863888,-289.862944,-289.90505,7
1615,CC(C)C(N)C#N,2.8133,64.35,-0.2685,0.0274,0.296,0.148083,30.342,-305.91553,-305.907073,-305.906129,-305.94784,7
1616,CC(C)C(O)C#C,1.3225,65.73,-0.2636,0.0312,0.2948,0.145386,31.694,-309.686862,-309.678138,-309.677194,-309.719333,7
1617,CC(C)C(O)C#N,3.3111,60.92,-0.2987,0.0118,0.3105,0.13506,29.663,-325.793904,-325.785563,-325.784619,-325.826204,7
1618,CC(N)C(N)C#N,4.0257,60.87,-0.2381,0.0205,0.2587,0.136902,30.065,-321.958301,-321.949936,-321.948992,-321.990593,7
1619,CC(O)C(C)C#C,1.2181,65.63,-0.2598,0.0452,0.305,0.14558,31.506,-309.692389,-309.683807,-309.682863,-309.724651,7
1620,CC(O)C(C)C#N,3.0848,60.54,-0.2839,0.028,0.3119,0.135329,29.453,-325.80068,-325.792432,-325.791488,-325.832828,7
1621,CC(O)C(N)C#N,3.9686,57.69,-0.2705,0.0278,0.2983,0.124257,29.255,-341.839596,-341.831335,-341.83039,-341.871873,7
1622,CC(O)C(O)C#C,0.1804,59.02,-0.253,0.0305,0.2834,0.121518,30.699,-345.610574,-345.601986,-345.601042,-345.643073,7
1623,CC(O)C(O)C#N,3.9552,54.07,-0.2801,0.0095,0.2896,0.111283,28.583,-361.716705,-361.708538,-361.707594,-361.748927,7
1624,CC(C)C(C)C=O,2.7421,68.05,-0.2444,-0.0176,0.2268,0.168626,31.889,-310.940657,-310.931602,-310.930658,-310.974334,7
1625,CC(C)C(O)C=O,2.2998,61.24,-0.2706,-0.0384,0.2321,0.145817,29.878,-346.869712,-346.861372,-346.860428,-346.902289,7
1626,CC(C)N(C)C=O,3.9248,65.66,-0.2388,0.0343,0.2731,0.158641,30.429,-327.010026,-327.001322,-327.000378,-327.043349,7
1627,CC(O)C(C)C=O,3.0994,60.93,-0.2447,-0.0154,0.2293,0.145215,30.661,-346.867382,-346.858616,-346.857672,-346.900579,7
1628,CC(O)C(O)C=O,2.3282,54.12,-0.2626,-0.0368,0.2258,0.122273,28.668,-382.796989,-382.788932,-382.787988,-382.82913,7
1629,CC(=O)C(O)C=O,4.2076,52.33,-0.2586,-0.0534,0.2051,0.097911,26.399,-381.61055,-381.602683,-381.601739,-381.643512,7
1630,CC(C=O)C(C)=O,1.7101,58.66,-0.253,-0.0517,0.2013,0.121356,28.277,-345.688916,-345.680523,-345.679579,-345.722027,7
1631,CC(C=O)C(N)=O,1.6866,54.83,-0.2536,-0.0463,0.2073,0.111802,27.118,-361.763293,-361.755537,-361.754593,-361.795495,7
1632,CC(=O)N(C)C=N,2.0631,61.15,-0.2483,-0.0133,0.235,0.124416,27.389,-341.874216,-341.866219,-341.865275,-341.906845,7
1633,CN(C=N)C(=O)N,2.8892,57.44,-0.2439,0.0078,0.2517,0.114323,26.843,-357.939331,-357.931785,-357.930841,-357.970874,7
1634,CC(=N)N(C)C=O,3.2383,61.51,-0.2535,-0.0175,0.2361,0.125008,27.068,-341.871347,-341.863669,-341.862724,-341.903098,7
1635,CC(=O)N(C)C=O,1.778,56.45,-0.2668,-0.0332,0.2336,0.112126,26.496,-361.772743,-361.76496,-361.764015,-361.804833,7
1636,CN(C=O)C(=N)N,3.9929,57.6,-0.2462,-0.0082,0.238,0.114043,26.806,-357.927353,-357.919782,-357.918838,-357.959056,7
1637,CN(C=O)C(=O)N,4.7493,52.29,-0.2583,-0.0085,0.2498,0.101719,26.026,-377.837977,-377.830535,-377.829591,-377.869484,7
1638,NC(=O)C(O)C=O,1.8522,47.74,-0.2551,-0.0474,0.2077,0.088835,25.313,-397.692021,-397.684852,-397.683908,-397.723425,7
1639,CC(=O)C(=NC)N,1.9489,61.09,-0.2402,-0.0492,0.191,0.123055,29.068,-341.865856,-341.857456,-341.856512,-341.898618,7
1640,CN=C(C(=O)N)N,1.7515,56.91,-0.2363,-0.0194,0.2169,0.113148,28.436,-357.942023,-357.93399,-357.933046,-357.974006,7
1641,C[NH+]=C(N)C([O-])=O,8.8749,52.78,-0.2307,-0.0335,0.1972,0.101413,25.863,-377.816466,-377.808827,-377.807883,-377.84901,7
1642,CC(=O)C(=O)CO,2.0674,51.44,-0.2585,-0.0974,0.1612,0.098264,26.714,-381.616883,-381.60888,-381.607936,-381.649846,7
1643,CCC(=O)C(=O)C,0.1453,57.93,-0.2389,-0.0809,0.158,0.121452,28.418,-345.695868,-345.687346,-345.686402,-345.729675,7
1644,CCC(=O)C(=N)N,1.8503,59.4,-0.2473,-0.0499,0.1974,0.124026,28.553,-341.869909,-341.861822,-341.860877,-341.902543,7
1645,CCC(=O)C(=O)N,1.165,54.38,-0.2399,-0.0611,0.1788,0.111761,27.651,-361.77204,-361.764019,-361.763075,-361.804796,7
1646,CC(=O)C(=N)NC,0.6274,60.01,-0.2269,-0.0558,0.1711,0.123611,28.573,-341.863083,-341.854591,-341.853647,-341.896885,7
1647,CNC(=[NH2+])C([O-])=O,8.8758,52.77,-0.2307,-0.0336,0.1971,0.101417,25.86,-377.816463,-377.808824,-377.80788,-377.849019,7
1648,CC(=O)C(=O)NC,1.2761,55.88,-0.2399,-0.0604,0.1795,0.111623,27.253,-361.76802,-361.75979,-361.758846,-361.801165,7
1649,CNC(=O)C(=O)N,0.2161,52.22,-0.2405,-0.0288,0.2117,0.102097,26.323,-377.845502,-377.837829,-377.836885,-377.877565,7
1650,CC(=O)C(=O)OC,1.3223,51.5,-0.2525,-0.0704,0.182,0.098825,26.209,-381.634033,-381.62598,-381.625036,-381.66722,7
1651,COC(=O)C(=N)N,1.4007,52.91,-0.2465,-0.0348,0.2117,0.101296,26.354,-377.805829,-377.798194,-377.79725,-377.837816,7
1652,COC(=O)C(=O)N,1.9931,47.89,-0.251,-0.0451,0.2059,0.089078,25.503,-397.709232,-397.701624,-397.70068,-397.741402,7
1653,C(C(=O)C(=N)N)O,2.3341,52.59,-0.2492,-0.0519,0.1973,0.100397,27.371,-377.78436,-377.776505,-377.77556,-377.8165,7
1654,C(C(=O)C(=O)N)O,0.7074,47.74,-0.2429,-0.0637,0.1792,0.088215,26.369,-397.686127,-397.678406,-397.677462,-397.718256,7
1655,CC(C)C(=O)CO,2.928,60.84,-0.2628,-0.0244,0.2384,0.145893,30.021,-346.87843,-346.869837,-346.868893,-346.912513,7
1656,CC(O)C(=O)CO,1.731,53.94,-0.2754,-0.0401,0.2353,0.122466,28.54,-382.804482,-382.796345,-382.795401,-382.83716,7
1657,CCC(=O)C(C)C,2.4591,67.7,-0.2378,-0.0066,0.2313,0.168905,31.937,-310.954565,-310.945391,-310.944447,-310.988708,7
1658,CCC(=O)C(C)O,2.8996,60.84,-0.2611,-0.0237,0.2374,0.145785,30.113,-346.883127,-346.874562,-346.873618,-346.916362,7
1659,CCC(=O)N(C)C,3.3917,66.18,-0.2336,0.0364,0.27,0.158348,30.697,-327.012568,-327.003498,-327.002554,-327.046659,7
1660,CN(C)C(=O)CO,4.4338,58.89,-0.2478,0.0219,0.2698,0.13534,28.767,-362.937857,-362.929354,-362.92841,-362.97126,7
1661,CC(C)C(=O)NC,3.3594,65.47,-0.24,0.0387,0.2787,0.158634,31.157,-327.02168,-327.012595,-327.011651,-327.056105,7
1662,CNC(=O)C(C)O,4.1609,58.16,-0.2547,0.0223,0.277,0.135383,29.409,-362.950092,-362.941543,-362.940598,-362.983502,7
1663,CNC(=O)N(C)C,3.6703,62.8,-0.2259,0.066,0.2918,0.147439,30.213,-343.068226,-343.059148,-343.058203,-343.101984,7
1664,CC(C)C(=O)OC,1.6828,60.96,-0.2647,0.0176,0.2823,0.14624,29.771,-346.89917,-346.890403,-346.889459,-346.932979,7
1665,COC(=O)C(C)N,2.0557,57.51,-0.2358,0.0132,0.2491,0.135627,29.208,-362.941781,-362.933249,-362.932304,-362.974805,7
1666,COC(=O)C(C)O,2.7792,54.05,-0.2666,0.0029,0.2695,0.122938,28.236,-382.825717,-382.817421,-382.816477,-382.858645,7
1667,CN(C)C(=O)OC,2.2499,59.15,-0.2359,0.0636,0.2995,0.13503,28.805,-362.951503,-362.942526,-362.941582,-362.986677,7
1668,CC(=O)C(O)CO,2.2935,54.01,-0.2599,-0.0346,0.2253,0.122808,28.305,-382.805933,-382.797832,-382.796887,-382.838635,7
1669,CC(C[NH3+])C([O-])=O,14.6499,63.56,-0.1706,-0.0323,0.1383,0.135678,29.041,-362.87621,-362.867766,-362.866822,-362.909906,7
1670,CC(CO)C(C)=O,1.3506,60.59,-0.241,-0.0106,0.2304,0.145414,30.722,-346.874234,-346.865253,-346.864308,-346.90804,7
1671,CC(CO)C(N)=O,2.3876,57.15,-0.2424,0.0332,0.2756,0.135126,30.391,-362.946498,-362.937565,-362.936621,-362.98071,7
1672,CCC(C)C(C)=O,2.5242,67.72,-0.2375,-0.0074,0.23,0.16883,31.979,-310.952127,-310.942916,-310.941972,-310.986289,7
1673,CCC(C)C(N)=O,3.3976,64.3,-0.2397,0.0377,0.2774,0.158399,31.698,-327.024699,-327.015444,-327.0145,-327.059628,7
1674,CCC([NH3+])C([O-])=O,5.082,56.64,-0.2497,0.0184,0.2681,0.13681,28.225,-362.953848,-362.945957,-362.945013,-362.98614,7
1675,CCC(O)C(C)=O,2.8471,61.16,-0.2643,-0.0256,0.2387,0.145654,30.144,-346.883119,-346.874529,-346.873585,-346.916229,7
1676,CCC(O)C(N)=O,3.9902,57.39,-0.2589,0.0193,0.2781,0.135418,29.826,-362.955075,-362.946637,-362.945693,-362.987951,7
1677,CCN(C)C(=O)C,3.4689,65.39,-0.2314,0.0367,0.2681,0.158517,30.639,-327.013853,-327.004948,-327.004004,-327.047524,7
1678,CCN(C)C(=O)N,3.5809,61.53,-0.2284,0.0631,0.2915,0.148116,30.029,-343.07653,-343.067896,-343.066952,-343.109942,7
1679,C[NH2+]C(C)C([O-])=O,5.0747,57.06,-0.246,0.02,0.2661,0.136425,28.021,-362.946041,-362.938092,-362.937147,-362.978421,7
1680,COC(C)C(C)=O,2.6932,61.24,-0.2414,-0.0121,0.2293,0.144777,30.355,-346.867624,-346.858741,-346.857796,-346.901532,7
1681,COC(C)C(N)=O,3.3432,57.58,-0.2395,0.035,0.2744,0.13492,29.777,-362.942862,-362.934257,-362.933313,-362.976204,7
1682,NC(=O)C(O)CO,3.4994,50.25,-0.256,0.0098,0.2657,0.112764,27.846,-398.878264,-398.870448,-398.869503,-398.910363,7
1683,[NH3+]C(CO)C([O-])=O,4.4441,49.68,-0.255,0.0168,0.2719,0.113943,26.524,-398.876124,-398.868677,-398.867733,-398.907888,7
1684,NC(C[NH3+])C([O-])=O,4.6037,52.84,-0.2468,0.0186,0.2654,0.126811,27.099,-379.000257,-378.992753,-378.991808,-379.032085,7
1685,[NH3+]CC(O)C([O-])=O,3.9333,49.1,-0.2534,0.0125,0.2659,0.114401,25.922,-398.880824,-398.873593,-398.872648,-398.912502,7
1686,CC(C)C(C)CO,1.3709,70.78,-0.2616,0.0786,0.3403,0.192855,34.23,-312.12438,-312.114895,-312.11395,-312.158274,7
1687,CC(C)C(O)CO,2.4166,63.48,-0.2553,0.0631,0.3184,0.169985,32.331,-348.056093,-348.047277,-348.046333,-348.088867,7
1688,CC(O)C(C)CO,2.0779,63.34,-0.2518,0.0657,0.3175,0.169416,33.07,-348.052027,-348.042805,-348.041861,-348.085398,7
1689,CC(O)C(O)CO,1.4463,56.67,-0.2598,0.0616,0.3214,0.14615,31.438,-383.982605,-383.973862,-383.972918,-384.015368,7
1690,CCC(C)C(C)C,0.0663,77.88,-0.2985,0.0837,0.3822,0.216155,35.513,-276.201993,-276.192206,-276.191262,-276.237012,7
1691,CCC(C)C(C)O,1.399,70.52,-0.2591,0.0702,0.3293,0.192703,34.351,-312.130526,-312.121063,-312.120119,-312.164135,7
1692,CCC(O)C(C)C,1.4485,70.88,-0.2605,0.0732,0.3336,0.192575,34.372,-312.132386,-312.122925,-312.121981,-312.165952,7
1693,CCC(O)C(C)O,2.3042,63.83,-0.2568,0.0624,0.3192,0.169663,32.662,-348.062001,-348.053042,-348.052098,-348.094808,7
1694,COC(C)C(C)C,0.9884,71.29,-0.2475,0.0839,0.3314,0.192185,33.936,-312.122262,-312.112762,-312.111818,-312.156025,7
1695,COC(C)C(C)O,1.8458,64.16,-0.2497,0.0751,0.3248,0.168591,32.797,-348.048744,-348.03948,-348.038536,-348.082288,7
1696,CC1(CCC1)C#C,0.7015,70.01,-0.253,0.0529,0.3059,0.147293,28.617,-272.5445,-272.537007,-272.536062,-272.575493,7
1697,CC1(CCC1)C#N,4.1171,64.59,-0.3031,0.033,0.3361,0.137225,26.425,-288.653529,-288.646408,-288.645464,-288.684349,7
1698,CC1(CCN1)C#N,4.7968,61.06,-0.2479,0.0224,0.2702,0.125766,25.754,-304.691568,-304.684578,-304.683634,-304.722247,7
1699,CC1(CCO1)C#C,1.7358,62.67,-0.2515,0.0292,0.2807,0.123209,26.942,-308.466631,-308.459272,-308.458327,-308.49795,7
1700,CC1(CCO1)C#N,4.2051,57.47,-0.2766,0.0086,0.2852,0.112959,24.899,-324.573162,-324.566166,-324.565222,-324.604197,7
1701,CC1(COC1)C#C,1.4015,62.51,-0.2527,0.0414,0.2941,0.123569,26.708,-308.462063,-308.454771,-308.453827,-308.493184,7
1702,CC1(COC1)C#N,2.9229,57.39,-0.2711,0.0198,0.2909,0.113327,24.612,-324.569062,-324.562117,-324.561173,-324.600037,7
1703,C1CC(C1)(C#N)N,2.904,61.14,-0.2664,0.027,0.2934,0.126261,25.984,-304.69768,-304.690635,-304.68969,-304.728521,7
1704,C1C(CN1)(C#N)N,1.852,57.83,-0.239,0.0243,0.2632,0.115081,25.123,-320.732586,-320.725691,-320.724747,-320.763267,7
1705,C1C(CO1)(C#N)N,2.2355,54.18,-0.2692,0.0157,0.2849,0.102327,24.183,-340.611734,-340.60485,-340.603906,-340.642831,7
1706,C#CC1(CCC1)O,1.1014,62.65,-0.2553,0.0316,0.2869,0.12361,27.388,-308.47001,-308.462763,-308.461819,-308.50084,7
1707,C1CC(C1)(C#N)O,3.1446,57.49,-0.2897,0.011,0.3007,0.113337,25.296,-324.57665,-324.569773,-324.568829,-324.607306,7
1708,C1C(CN1)(C#N)O,2.4548,54.25,-0.2443,0.0099,0.2541,0.101991,24.492,-340.610697,-340.603891,-340.602947,-340.641384,7
1709,C#CC1(COC1)O,2.3075,55.53,-0.2539,0.0194,0.2733,0.099614,25.613,-344.385369,-344.378213,-344.377269,-344.416638,7
1710,C1C(CO1)(C#N)O,2.2852,50.59,-0.2744,-0.0029,0.2716,0.089259,23.553,-360.48972,-360.482931,-360.481987,-360.520873,7
1711,CC1(CCC1)C=O,2.7295,64.58,-0.2457,-0.021,0.2247,0.147292,27.325,-309.723988,-309.716488,-309.715543,-309.755559,7
1712,CC1(CCO1)C=O,2.0204,57.24,-0.2418,-0.029,0.2128,0.123226,25.802,-345.647032,-345.639692,-345.638747,-345.678765,7
1713,CC1(COC1)C=O,3.0523,57.32,-0.2551,-0.0306,0.2245,0.12345,25.478,-345.640098,-345.632751,-345.631807,-345.672014,7
1714,C1CC(C1)(C=O)O,2.3577,57.78,-0.2656,-0.0352,0.2304,0.124213,25.586,-345.655534,-345.648676,-345.647731,-345.686216,7
1715,C1C(CO1)(C=O)O,0.5876,50.59,-0.2607,-0.0478,0.2129,0.100506,23.676,-381.570969,-381.564358,-381.563413,-381.60161,7
1716,CC1(CCC1)CO,1.3245,67.08,-0.2629,0.0738,0.3367,0.171027,29.89,-310.908453,-310.90048,-310.899536,-310.940089,7
1717,CC1(CO)CCO1,2.4479,59.71,-0.2465,0.0719,0.3184,0.147768,27.71,-346.838702,-346.831177,-346.830233,-346.870205,7
1718,CC1(COC1)CO,2.2135,59.84,-0.2427,0.0664,0.3092,0.147392,27.993,-346.827397,-346.819595,-346.818651,-346.859253,7
1719,CCC1(CCC1)C,0.051,73.95,-0.2789,0.0793,0.3582,0.194489,31.128,-274.985822,-274.97763,-274.976685,-275.01774,7
1720,CCC1(C)CCO1,1.566,66.91,-0.2393,0.0785,0.3178,0.1707,29.479,-310.914024,-310.906011,-310.905067,-310.946115,7
1721,CCC1(COC1)C,1.9318,66.66,-0.242,0.0714,0.3135,0.170864,29.208,-310.904927,-310.896872,-310.895928,-310.937529,7
1722,CCC1(CCC1)O,1.3946,66.88,-0.2513,0.0706,0.3219,0.170915,30.006,-310.915445,-310.907544,-310.9066,-310.946988,7
1723,CCC1(COC1)O,0.7382,59.79,-0.2514,0.0603,0.3117,0.147041,28.16,-346.833689,-346.825959,-346.825015,-346.865395,7
1724,CC1(CCC1)OC,1.0526,67.28,-0.242,0.0837,0.3257,0.170559,29.589,-310.904813,-310.896912,-310.895968,-310.936373,7
1725,CC1(COC1)OC,2.1778,60.05,-0.2459,0.0699,0.3158,0.14684,27.731,-346.821466,-346.813724,-346.81278,-346.853274,7
1726,C1CC(C1)(CO)O,2.2653,59.99,-0.2482,0.0626,0.3108,0.147982,28.276,-346.839895,-346.832442,-346.831497,-346.870982,7
1727,C1C(CO1)(CO)O,3.1841,52.85,-0.2457,0.0523,0.298,0.124179,26.438,-382.756764,-382.749474,-382.748529,-382.788041,7
1728,CC#CC1(CC1)C,0.0587,74.05,-0.225,0.0633,0.2883,0.146569,29.648,-272.55467,-272.546237,-272.545293,-272.588649,7
1729,CC#CC1(C)CN1,1.7996,70.58,-0.2265,0.0456,0.2721,0.135335,28.736,-288.596392,-288.588092,-288.587148,-288.630252,7
1730,CC#CC1(C)CO1,1.9962,66.57,-0.2449,0.0353,0.2802,0.122355,28.038,-308.476903,-308.468712,-308.467768,-308.510351,7
1731,CC#CC1(CC1)O,1.6153,66.92,-0.2283,0.0429,0.2712,0.12287,28.414,-308.476587,-308.468509,-308.467565,-308.509777,7
1732,CC1(CC1)CC#C,0.5832,69.43,-0.2594,0.0529,0.3123,0.146566,29.432,-272.54227,-272.534451,-272.533507,-272.573883,7
1733,CC1(CC#C)CN1,1.8187,66.0,-0.2432,0.0542,0.2975,0.13536,28.503,-288.584029,-288.57636,-288.575416,-288.61556,7
1734,CC1(CC#C)CO1,1.9521,62.32,-0.2586,0.0478,0.3065,0.122385,27.851,-308.46712,-308.459489,-308.458545,-308.498736,7
1735,CC1(CC1)CC#N,3.9064,64.46,-0.2908,0.0328,0.3236,0.136379,27.298,-288.651313,-288.643868,-288.642924,-288.682772,7
1736,CC1(CC#N)CN1,4.5745,61.05,-0.2608,0.0338,0.2946,0.125138,26.384,-304.692914,-304.685613,-304.684669,-304.724301,7
1737,CC1(CC#N)CO1,4.7065,57.42,-0.2836,0.0265,0.31,0.112148,25.744,-324.574822,-324.567565,-324.566621,-324.606274,7
1738,C#CCC1(CC1)O,1.0868,62.44,-0.2514,0.0428,0.2942,0.122983,28.096,-308.46788,-308.460426,-308.459482,-308.499135,7
1739,C1CC1(CC#N)O,3.0985,57.47,-0.275,0.0239,0.2989,0.112668,26.059,-324.575851,-324.568737,-324.567792,-324.606985,7
1740,CC1(CC1)NC=O,3.474,61.37,-0.2461,0.0299,0.276,0.136133,27.494,-325.792606,-325.785067,-325.784123,-325.824229,7
1741,CC1(CC1)OC=O,4.0642,58.1,-0.2713,0.0056,0.2769,0.123211,26.494,-345.665479,-345.658133,-345.657189,-345.696809,7
1742,CC1(CC1)CC=O,2.707,64.67,-0.2448,-0.0204,0.2244,0.14641,28.279,-309.71992,-309.712065,-309.711121,-309.752243,7
1743,CC1(CC=O)CN1,3.1736,61.23,-0.2388,-0.02,0.2188,0.135252,27.334,-325.762375,-325.754666,-325.753721,-325.79469,7
1744,CC1(CC=O)CO1,2.8268,57.56,-0.2509,-0.0266,0.2243,0.122278,26.706,-345.645239,-345.637564,-345.636619,-345.677638,7
1745,C1CC1(CC=O)O,1.7151,57.58,-0.2469,-0.026,0.2209,0.122494,27.249,-345.64287,-345.635217,-345.634273,-345.675205,7
1746,CC1(CC1)CCO,1.3838,67.46,-0.2608,0.0804,0.3413,0.170594,30.722,-310.90496,-310.896582,-310.895638,-310.937505,7
1747,CC1(CCO)CO1,1.6712,60.11,-0.26,0.0772,0.3372,0.146606,29.114,-346.83159,-346.823432,-346.822488,-346.864163,7
1748,CCCC1(CC1)C,0.1314,74.72,-0.2614,0.0857,0.347,0.193984,31.994,-274.985024,-274.97643,-274.975485,-275.017739,7
1749,CCCC1(C)CO1,1.7103,67.57,-0.2586,0.0878,0.3464,0.16985,30.425,-310.911571,-310.903132,-310.902188,-310.944459,7
1750,CCCC1(CC1)O,1.4016,67.63,-0.2519,0.0746,0.3264,0.170209,30.904,-310.910278,-310.901941,-310.900997,-310.94275,7
1751,CCOC1(CC1)C,1.0092,68.2,-0.2437,0.0901,0.3337,0.169674,30.641,-310.904974,-310.896623,-310.895679,-310.937475,7
1752,CC1(CC1)COC,0.93,68.53,-0.2509,0.0847,0.3357,0.170126,30.222,-310.899323,-310.890945,-310.890001,-310.931903,7
1753,COCC1(C)CN1,2.4831,64.79,-0.2347,0.0813,0.316,0.159133,29.251,-326.942959,-326.934751,-326.933807,-326.975337,7
1754,COCC1(C)CO1,2.4027,61.35,-0.2572,0.0825,0.3397,0.146021,28.623,-346.823548,-346.815393,-346.814449,-346.856022,7
1755,COCC1(CC1)O,1.9112,61.47,-0.2438,0.08,0.3238,0.146714,28.867,-346.825174,-346.817207,-346.816262,-346.857314,7
1756,C1CC1(CCO)O,1.9397,60.18,-0.2369,0.0655,0.3023,0.146208,30.05,-346.828689,-346.820226,-346.819282,-346.861748,7
1757,CC1(CC1O)C#C,1.7059,63.89,-0.2399,0.0503,0.2902,0.122406,29.11,-308.46776,-308.459917,-308.458973,-308.49906,7
1758,CC1(CC1O)C#N,4.5999,58.55,-0.2796,0.0312,0.3108,0.112273,26.893,-324.575989,-324.568524,-324.567579,-324.60712,7
1759,CC1CC1(C)C#C,0.9133,71.26,-0.236,0.0581,0.2941,0.146097,30.311,-272.545439,-272.537319,-272.536374,-272.577031,7
1760,CC1CC1(C)C#N,4.334,65.73,-0.2781,0.0388,0.317,0.135987,28.097,-288.654408,-288.646651,-288.645707,-288.685864,7
1761,CC1CC1(N)C#N,5.2004,62.02,-0.2505,0.0305,0.281,0.124694,27.938,-304.694187,-304.686466,-304.685521,-304.725627,7
1762,CC1CC1(O)C#C,1.0721,64.37,-0.2389,0.0363,0.2753,0.122415,29.013,-308.468407,-308.460624,-308.45968,-308.499657,7
1763,CC1CC1(O)C#N,3.7435,58.97,-0.2782,0.0159,0.2942,0.112242,26.819,-324.57519,-324.567803,-324.566859,-324.606239,7
1764,CC1NC1(C)C#C,1.0467,67.99,-0.2358,0.0395,0.2753,0.134707,29.478,-288.589678,-288.581659,-288.580715,-288.621281,7
1765,CC1NC1(C)C#N,3.1688,62.62,-0.2677,0.0181,0.2858,0.124466,27.334,-304.696646,-304.688992,-304.688048,-304.72808,7
1766,CC1OC1(C)C#C,1.8302,63.98,-0.258,0.0289,0.2868,0.121711,28.791,-308.471397,-308.463453,-308.462508,-308.503,7
1767,CC1OC1(C)C#N,4.2276,58.71,-0.2948,0.007,0.3017,0.111369,26.743,-324.577047,-324.56943,-324.568485,-324.608531,7
1768,CN1CC1(C)C#C,1.5588,68.07,-0.2296,0.0459,0.2755,0.13406,29.369,-288.574763,-288.56679,-288.565846,-288.606247,7
1769,CN1CC1(C)C#N,4.8527,62.57,-0.2531,0.0254,0.2784,0.123825,27.271,-304.682331,-304.674697,-304.673753,-304.71368,7
1770,NC1(CC1O)C#N,3.1327,55.37,-0.257,0.0164,0.2734,0.102074,25.678,-340.622886,-340.615968,-340.615024,-340.653424,7
1771,NC1CC1(N)C#N,5.4701,58.74,-0.2386,0.0318,0.2705,0.114517,26.919,-320.740782,-320.733558,-320.732614,-320.771532,7
1772,NC1CC1(O)C#N,3.3204,56.15,-0.242,0.0117,0.2537,0.10149,26.318,-340.618148,-340.610936,-340.609992,-340.648992,7
1773,OC1CC1(O)C#C,2.3038,56.83,-0.2422,0.0231,0.2653,0.098941,27.548,-344.390227,-344.382893,-344.381949,-344.420997,7
1774,OC1CC1(O)C#N,3.5753,51.68,-0.2695,0.0013,0.2708,0.088676,25.401,-360.495618,-360.488659,-360.487714,-360.526204,7
1775,CC1(CC1O)C=O,3.9352,58.71,-0.2487,-0.0178,0.2309,0.12267,27.719,-345.649886,-345.642135,-345.641191,-345.68149,7
1776,CC1CC1(C)C=O,2.7741,65.58,-0.2468,-0.0195,0.2272,0.146188,28.993,-309.728493,-309.720367,-309.719423,-309.760551,7
1777,CC1CC1(O)C=O,2.5444,58.64,-0.2468,-0.0257,0.2211,0.122553,27.727,-345.65267,-345.644984,-345.64404,-345.684093,7
1778,CC1NC1(C)C=O,2.2596,62.47,-0.2557,-0.0328,0.2229,0.135142,27.971,-325.773278,-325.765395,-325.764451,-325.805058,7
1779,CC1OC1(C)C=O,2.6666,58.73,-0.2538,-0.034,0.2198,0.121864,27.548,-345.653983,-345.646061,-345.645117,-345.686105,7
1780,CN1CC1(C)C=O,3.0762,62.43,-0.2379,-0.0213,0.2166,0.134378,28.081,-325.759393,-325.751509,-325.750564,-325.791157,7
1781,OC1CC1(O)C=O,3.2191,51.37,-0.2487,-0.0274,0.2212,0.09908,26.226,-381.574917,-381.567674,-381.56673,-381.605867,7
1782,CC1(CO)CC1O,1.1297,60.4,-0.2527,0.0677,0.3205,0.146501,30.218,-346.830523,-346.822237,-346.821293,-346.862654,7
1783,CC1CC1(C)CO,1.3572,67.94,-0.2588,0.0756,0.3343,0.170089,31.458,-310.907666,-310.899076,-310.898131,-310.939975,7
1784,CC1CC1(O)CO,0.8857,60.51,-0.2518,0.062,0.3137,0.146556,30.114,-346.835129,-346.826814,-346.82587,-346.867377,7
1785,CC1NC1(C)CO,1.7477,64.29,-0.2418,0.0631,0.305,0.158678,30.662,-326.952797,-326.944295,-326.943351,-326.985399,7
1786,CC1OC1(C)CO,2.0298,60.44,-0.2559,0.0833,0.3393,0.146244,29.687,-346.840727,-346.832489,-346.831545,-346.872904,7
1787,CCC1(C)CC1C,0.1214,74.82,-0.2552,0.0874,0.3426,0.193436,32.779,-274.985796,-274.976984,-274.97604,-275.018407,7
1788,CCC1(C)CC1O,1.2653,67.57,-0.2502,0.0829,0.3331,0.169908,31.495,-310.909223,-310.900761,-310.899817,-310.941389,7
1789,CCC1(C)CN1C,1.1668,71.43,-0.2181,0.082,0.3001,0.181796,31.765,-291.018995,-291.010463,-291.009519,-291.05111,7
1790,CCC1(C)OC1C,1.7245,67.69,-0.2541,0.0902,0.3443,0.169253,31.318,-310.917344,-310.908691,-310.907746,-310.950074,7
1791,CCC1(O)CC1C,1.2685,67.67,-0.2483,0.0747,0.3231,0.169702,31.661,-310.912077,-310.903541,-310.902597,-310.944365,7
1792,CCC1(O)CC1O,2.0074,60.51,-0.2437,0.0723,0.3161,0.146075,30.432,-346.834502,-346.826296,-346.825352,-346.866448,7
1793,CN1CC1(C)CO,1.9572,64.2,-0.2295,0.0816,0.311,0.158741,30.119,-326.944158,-326.935934,-326.93499,-326.976232,7
1794,COC1(C)CC1C,1.0119,68.09,-0.2429,0.0883,0.3312,0.16933,31.251,-310.902849,-310.894284,-310.89334,-310.935097,7
1795,COC1(C)CC1O,2.5203,60.53,-0.2341,0.082,0.3161,0.146017,29.776,-346.825502,-346.817381,-346.816437,-346.857289,7
1796,OCC1(O)CC1O,1.5296,53.63,-0.2381,0.0649,0.303,0.123072,28.819,-382.756724,-382.748887,-382.747943,-382.788277,7
1797,CC(=O)C1(CC1)C,2.7069,64.73,-0.2401,-0.0082,0.2319,0.146603,28.834,-309.736328,-309.728474,-309.72753,-309.768317,7
1798,CC(=O)C1(C)CN1,2.6335,61.35,-0.2509,-0.0217,0.2291,0.135478,27.856,-325.779372,-325.771683,-325.770738,-325.810984,7
1799,CC(=O)C1(C)CO1,1.7933,57.34,-0.2466,-0.0235,0.2232,0.122083,27.503,-345.658421,-345.650583,-345.649638,-345.690561,7
1800,CC(=O)C1(CC1)O,2.3978,57.9,-0.2381,-0.0129,0.2252,0.122687,27.792,-345.660927,-345.653313,-345.652368,-345.69255,7
1801,CC1(CC1)C(=O)N,3.4827,61.08,-0.2424,0.0348,0.2772,0.136146,28.607,-325.808092,-325.80023,-325.799286,-325.840103,7
1802,CC1(CN1)C(N)=O,2.9512,57.27,-0.2364,0.0292,0.2655,0.125383,27.263,-341.851447,-341.844091,-341.843147,-341.882603,7
1803,CC1(CO1)C(N)=O,2.143,53.51,-0.2463,0.0175,0.2638,0.112408,26.699,-361.733052,-361.72572,-361.724776,-361.764215,7
1804,C1CC1(C(=O)N)O,2.8545,54.03,-0.2395,0.0291,0.2686,0.113142,26.859,-361.734611,-361.727506,-361.726562,-361.765369,7
1805,[NH3+]C1(CC1)C([O-])=O,5.3705,53.21,-0.2485,0.0216,0.2701,0.114014,25.51,-361.736259,-361.729402,-361.728458,-361.767103,7
1806,CC(C)C1(CC1)C,0.0759,73.94,-0.2626,0.0817,0.3443,0.193696,32.603,-274.985107,-274.976554,-274.97561,-275.017195,7
1807,CC(C)C1(C)CO1,1.7246,66.69,-0.2584,0.0849,0.3432,0.169765,30.885,-310.91014,-310.901848,-310.900904,-310.942327,7
1808,CC(C)C1(CC1)O,1.2668,66.98,-0.2355,0.0665,0.302,0.16913,31.978,-310.909285,-310.900583,-310.899639,-310.941881,7
1809,CC(O)C1(C)CC1,1.3608,67.2,-0.2606,0.0735,0.3341,0.170023,31.455,-310.911163,-310.902805,-310.901861,-310.943092,7
1810,CC(O)C1(C)CN1,2.6786,63.57,-0.2329,0.0638,0.2967,0.159009,30.426,-326.954728,-326.946554,-326.94561,-326.986558,7
1811,CC(O)C1(C)CO1,1.7585,59.7,-0.2613,0.0854,0.3467,0.146503,29.333,-346.840597,-346.832753,-346.831808,-346.872125,7
1812,CC(O)C1(O)CC1,2.2253,59.92,-0.2543,0.0608,0.315,0.146589,30.003,-346.838572,-346.830649,-346.829705,-346.870101,7
1813,CC(C)(C)C1CC1,0.0705,73.84,-0.2713,0.0812,0.3525,0.193309,32.783,-274.982053,-274.97348,-274.972535,-275.014341,7
1814,CC(C)(C)C1CO1,1.6774,66.77,-0.2615,0.0811,0.3426,0.169606,30.942,-310.906738,-310.898496,-310.897552,-310.938503,7
1815,CC(C)(C1CC1)O,1.4185,66.74,-0.2565,0.0793,0.3358,0.169757,31.651,-310.911529,-310.903206,-310.902262,-310.943554,7
1816,CC(C)(O)C1CN1,2.7471,63.41,-0.235,0.0595,0.2944,0.158694,30.629,-326.955365,-326.947177,-326.946232,-326.987038,7
1817,CC(C)(O)C1CO1,1.5465,59.77,-0.262,0.0839,0.3459,0.146283,29.424,-346.839595,-346.831766,-346.830822,-346.870906,7
1818,N=C1NC(=O)C=C1,1.033,56.76,-0.2673,-0.0808,0.1865,0.080633,20.745,-339.490841,-339.485274,-339.484329,-339.52016,7
1819,N=C1OC(=O)C=C1,2.3239,52.72,-0.2894,-0.0955,0.1939,0.068242,19.278,-359.368793,-359.36354,-359.362596,-359.397857,7
1820,C1C(=O)C=CC1=O,1.6419,54.38,-0.2518,-0.0964,0.1555,0.078672,20.722,-343.305175,-343.29946,-343.298516,-343.334936,7
1821,C1=CC(=O)NC1=O,1.4624,50.36,-0.2714,-0.0965,0.1749,0.068352,19.81,-359.388326,-359.382918,-359.381974,-359.417566,7
1822,N=C1CC(=O)CO1,1.3644,51.9,-0.264,-0.0446,0.2194,0.090172,21.79,-360.54737,-360.541252,-360.540308,-360.578038,7
1823,N=C1CCC(=O)N1,0.6383,56.66,-0.2573,-0.0057,0.2516,0.103992,22.338,-340.699868,-340.693683,-340.692739,-340.730933,7
1824,N=C1CCC(=O)O1,2.4934,51.92,-0.2786,-0.0143,0.2644,0.091258,21.257,-360.574432,-360.568475,-360.567531,-360.604905,7
1825,N=C1CNC(=O)N1,1.1199,52.81,-0.2524,0.0051,0.2575,0.092687,22.247,-356.758284,-356.752146,-356.751201,-356.788406,7
1826,N=C1CNC(=O)O1,3.1921,48.63,-0.2778,-0.0052,0.2726,0.080072,20.887,-376.634518,-376.628525,-376.627581,-376.665034,7
1827,N=C1COC(=N)N1,0.4437,54.82,-0.2499,0.0033,0.2533,0.092521,21.743,-356.728392,-356.722478,-356.721534,-356.758258,7
1828,N=C1COC(=O)N1,2.2858,49.18,-0.2757,-0.0088,0.2669,0.080572,20.546,-376.633716,-376.628022,-376.627078,-376.663421,7
1829,N=C1COC(=O)O1,2.4678,45.0,-0.3014,-0.0204,0.281,0.067972,19.209,-396.50754,-396.502087,-396.501143,-396.537093,7
1830,N=C1NC(=O)CO1,1.4121,49.76,-0.2671,-0.0122,0.2549,0.080471,20.584,-376.631067,-376.625417,-376.624473,-376.660653,7
1831,N=C1NCC(=O)N1,0.8473,53.3,-0.2398,-0.0025,0.2373,0.092663,22.224,-356.752251,-356.746255,-356.745311,-356.782049,7
1832,C1CC(=O)CC1=O,1.5763,53.67,-0.2427,-0.0443,0.1984,0.100767,23.054,-344.506029,-344.499521,-344.498577,-344.538796,7
1833,C1CC(=O)NC1=O,1.8411,51.44,-0.2595,-0.0191,0.2404,0.091851,21.343,-360.602876,-360.596931,-360.595987,-360.633206,7
1834,C1C(=O)CNC1=O,2.3925,50.9,-0.249,-0.0394,0.2096,0.090607,22.122,-360.575745,-360.569559,-360.568615,-360.606346,7
1835,C1C(=O)NC(=O)N1,2.3661,47.87,-0.266,-0.0096,0.2565,0.080444,21.211,-376.661483,-376.655485,-376.654541,-376.691657,7
1836,CC1=CC(=N)OC1,3.8779,63.45,-0.2395,-0.0235,0.216,0.114302,23.689,-324.609784,-324.603316,-324.602372,-324.640045,7
1837,CC1=CC(=O)CC1,4.111,65.26,-0.2311,-0.0364,0.1947,0.125301,24.748,-308.569875,-308.563072,-308.562127,-308.600747,7
1838,CC1=CC(=O)NC1,4.6322,60.8,-0.2383,-0.0204,0.2178,0.114051,24.429,-324.634377,-324.627477,-324.626532,-324.665631,7
1839,CC1=CC(=O)OC1,5.3163,57.16,-0.2647,-0.038,0.2268,0.102151,22.714,-344.512144,-344.505822,-344.504878,-344.542367,7
1840,NC1=CC(=N)OC1,5.2991,60.68,-0.2142,-0.0008,0.2134,0.103717,23.596,-340.662316,-340.65611,-340.655166,-340.692071,7
1841,C1CC(=O)C=C1N,5.9497,63.01,-0.2157,-0.008,0.2078,0.114878,24.681,-324.628594,-324.622,-324.621055,-324.65901,7
1842,C1C(=CC(=O)N1)N,5.8308,58.17,-0.2205,-0.0004,0.2201,0.103848,24.108,-340.687222,-340.680857,-340.679913,-340.717088,7
1843,C1C(=CC(=O)O1)N,6.8715,54.55,-0.2355,-0.0125,0.2229,0.091567,22.7,-360.567154,-360.561074,-360.56013,-360.596845,7
1844,CC1=CCC(=O)C1,2.8314,63.36,-0.2387,-0.0142,0.2245,0.124501,25.065,-308.560759,-308.553965,-308.553021,-308.591588,7
1845,CC1=CCC(=O)N1,3.6461,60.0,-0.2108,0.0052,0.216,0.11381,24.669,-324.634527,-324.627867,-324.626923,-324.664897,7
1846,CC1=CNC(=O)C1,3.4337,60.41,-0.2076,0.002,0.2096,0.113831,24.669,-324.631468,-324.624768,-324.623824,-324.661894,7
1847,CC1=NCC(=N)N1,3.828,60.78,-0.2269,0.0032,0.2301,0.114643,24.491,-320.79327,-320.786548,-320.785604,-320.82383,7
1848,CC1=NCC(=O)N1,3.127,55.58,-0.2441,-0.0093,0.2348,0.102655,23.305,-340.697732,-340.691316,-340.690372,-340.727945,7
1849,CC1=NCC(=O)O1,2.2234,51.48,-0.2707,-0.0211,0.2496,0.090271,21.917,-360.575277,-360.569143,-360.568199,-360.605281,7
1850,C1C(=O)NC(=N1)N,3.8761,52.23,-0.2349,0.0043,0.2392,0.092292,22.81,-356.752533,-356.746438,-356.745494,-356.78226,7
1851,CC1CC(=O)C=C1,3.6273,63.62,-0.2358,-0.0431,0.1927,0.125647,24.414,-308.561152,-308.554569,-308.553625,-308.591899,7
1852,CC1NC(=O)C=C1,4.3063,59.89,-0.2415,-0.0264,0.2151,0.114539,24.071,-324.629301,-324.622779,-324.621835,-324.65978,7
1853,CC1OC(=N)C=C1,3.4684,62.02,-0.2446,-0.029,0.2155,0.114542,23.441,-324.606977,-324.60073,-324.599786,-324.636954,7
1854,CC1OC(=O)C=C1,4.7487,56.1,-0.2676,-0.0437,0.2239,0.102419,22.441,-344.508729,-344.502645,-344.501701,-344.538606,7
1855,OC1CC(=O)C=C1,4.044,56.42,-0.2421,-0.0505,0.1915,0.102002,23.265,-344.481802,-344.475458,-344.474514,-344.512213,7
1856,CC1CC(C)C=C1,0.1979,73.05,-0.2347,0.028,0.2626,0.172241,28.317,-273.806874,-273.799453,-273.798509,-273.838115,7
1857,CC1CC(O)C=C1,1.6855,65.54,-0.2457,0.0143,0.26,0.148942,27.012,-309.731599,-309.724469,-309.723525,-309.762687,7
1858,CC1OC(C)C=C1,1.3262,66.28,-0.2305,0.0176,0.248,0.147908,26.947,-309.732713,-309.725486,-309.724542,-309.763832,7
1859,OC1CC(O)C=C1,1.2877,58.18,-0.2601,0.0011,0.2611,0.125543,25.757,-345.655745,-345.648913,-345.647969,-345.686551,7
1860,CC1=CCC(O)C1,1.1519,66.41,-0.2277,0.0351,0.2628,0.148494,27.213,-309.736797,-309.729561,-309.728617,-309.767827,7
1861,CC1CC=C(C)C1,0.2318,73.57,-0.2237,0.0359,0.2596,0.172034,28.533,-273.812813,-273.805266,-273.804322,-273.844104,7
1862,CC1CN=C(C)O1,1.4516,61.55,-0.2385,0.0334,0.2719,0.137068,25.848,-325.812267,-325.805047,-325.804103,-325.843756,7
1863,CC1CC(=O)CO1,2.0194,56.61,-0.2438,-0.0242,0.2196,0.124654,24.789,-345.680616,-345.673856,-345.672912,-345.71148,7
1864,CC1CCC(=N)O1,3.2588,61.62,-0.2527,0.0329,0.2856,0.138268,25.091,-325.810616,-325.803923,-325.802979,-325.841237,7
1865,CC1CCC(=O)C1,2.8932,64.05,-0.2344,-0.0117,0.2228,0.148652,26.394,-309.763576,-309.75657,-309.755626,-309.794547,7
1866,CC1CCC(=O)N1,3.896,61.28,-0.2359,0.0378,0.2737,0.138466,25.5,-325.835955,-325.829144,-325.8282,-325.866649,7
1867,CC1CCC(=O)O1,4.3568,56.59,-0.2622,0.0169,0.2791,0.126049,24.168,-345.713205,-345.706638,-345.705693,-345.743788,7
1868,CC1CNC(=O)C1,3.8461,60.89,-0.2362,0.0379,0.2741,0.138559,25.453,-325.833302,-325.826478,-325.825534,-325.863985,7
1869,CC1CNC(=O)N1,4.045,57.0,-0.2446,0.0632,0.3078,0.127728,24.681,-341.892484,-341.88592,-341.884976,-341.922752,7
1870,CC1CNC(=O)O1,4.9124,53.69,-0.2604,0.0537,0.3141,0.115126,23.489,-361.773017,-361.766571,-361.765626,-361.803395,7
1871,CC1COC(=N)C1,3.2473,61.95,-0.2542,0.0328,0.287,0.138297,25.089,-325.807242,-325.800516,-325.799571,-325.837836,7
1872,CC1COC(=N)O1,4.3275,54.71,-0.2522,0.0577,0.3099,0.114565,23.283,-361.740062,-361.733629,-361.732685,-361.770605,7
1873,CC1COC(=O)C1,4.4525,56.82,-0.2631,0.0158,0.2789,0.126141,24.142,-345.709596,-345.703023,-345.702079,-345.740109,7
1874,CC1COC(=O)N1,5.0028,53.3,-0.2613,0.0538,0.3151,0.115264,23.395,-361.770383,-361.763991,-361.763047,-361.800705,7
1875,CC1COC(=O)O1,5.2552,50.06,-0.2898,0.0421,0.3319,0.102611,22.184,-381.648857,-381.642579,-381.641635,-381.679327,7
1876,CC1OCC(=N)O1,2.1299,54.72,-0.2682,0.0221,0.2903,0.113906,23.63,-361.73284,-361.726264,-361.725319,-361.763621,7
1877,CC1OCC(=O)O1,2.9586,50.43,-0.2728,0.0037,0.2765,0.101746,22.667,-381.635881,-381.629515,-381.628571,-381.666299,7
1878,CN1CCC(=O)C1,2.3608,60.05,-0.211,-0.0175,0.1935,0.137146,25.377,-325.78932,-325.782467,-325.781523,-325.820263,7
1879,OC1CCC(=O)C1,2.2377,56.85,-0.2381,-0.0172,0.2209,0.125144,25.187,-345.686487,-345.679746,-345.678801,-345.717243,7
1880,OC1CNC(=O)C1,4.9008,53.8,-0.2388,0.0378,0.2766,0.114863,24.175,-361.755551,-361.749005,-361.748061,-361.786087,7
1881,OC1COC(=N)C1,4.1525,54.78,-0.255,0.0311,0.286,0.114594,23.756,-361.72914,-361.722725,-361.721781,-361.759506,7
1882,OC1COC(=O)C1,5.0903,49.8,-0.2661,0.0143,0.2803,0.102459,22.786,-381.631601,-381.625358,-381.624414,-381.661856,7
1883,CC1=CC(O)CC1,2.0953,66.41,-0.2397,0.0186,0.2583,0.148823,27.253,-309.737951,-309.730634,-309.72969,-309.769209,7
1884,CC1CCC(C)=C1,0.2785,74.16,-0.2244,0.0345,0.2589,0.172142,28.538,-273.812881,-273.805312,-273.804368,-273.84417,7
1885,CC1COC(C)=N1,1.1078,61.96,-0.2397,0.0312,0.2709,0.137115,25.863,-325.81005,-325.802785,-325.801841,-325.841588,7
1886,CC1OCC(C)=C1,1.7015,67.26,-0.2254,0.0239,0.2494,0.147795,27.105,-309.734363,-309.726916,-309.725972,-309.765752,7
1887,CC1CC(O)CO1,1.6322,59.98,-0.2407,0.0706,0.3113,0.148644,26.898,-346.861074,-346.853813,-346.852869,-346.892385,7
1888,CC1CCC(C)C1,0.1533,74.22,-0.299,0.0815,0.3805,0.196059,29.889,-275.0143,-275.006377,-275.005433,-275.046602,7
1889,CC1CCC(C)O1,1.2058,67.6,-0.2459,0.0852,0.3311,0.172079,28.329,-310.942587,-310.934911,-310.933967,-310.974709,7
1890,CC1CCC(O)C1,1.6282,66.54,-0.2545,0.0659,0.3204,0.17255,28.622,-310.937644,-310.930087,-310.929143,-310.969737,7
1891,CC1COC(C)C1,1.5746,67.48,-0.2369,0.085,0.3219,0.172026,28.351,-310.938181,-310.9305,-310.929556,-310.970011,7
1892,CC1COC(C)O1,1.131,60.71,-0.251,0.0914,0.3423,0.14806,26.742,-346.869123,-346.861667,-346.860723,-346.900929,7
1893,OC1CCC(O)C1,2.5769,59.69,-0.2565,0.0723,0.3287,0.149223,27.227,-346.861635,-346.854448,-346.853504,-346.893055,7
1894,CC12CC(C1)C2O,1.4419,64.38,-0.2481,0.0747,0.3228,0.148548,26.574,-309.67203,-309.665257,-309.664313,-309.702169,7
1895,CC12CC(O1)C2O,1.7143,57.21,-0.2485,0.0843,0.3328,0.124503,24.895,-345.59241,-345.586031,-345.585087,-345.622228,7
1896,CC1C2CC1(C)C2,0.2293,71.96,-0.2831,0.0954,0.3785,0.172164,27.722,-273.744309,-273.737277,-273.736332,-273.774697,7
1897,CC1C2CC1(C)O2,1.9158,64.46,-0.2295,0.0894,0.3189,0.147485,26.793,-309.66019,-309.653234,-309.65229,-309.69058,7
1898,CC1C2CC1(O)C2,1.169,64.45,-0.2568,0.0813,0.3381,0.148672,26.541,-309.671865,-309.665127,-309.664182,-309.701988,7
1899,CC1N2CC1(C)C2,1.9019,68.19,-0.2222,0.0866,0.3089,0.160466,27.009,-289.769718,-289.762735,-289.76179,-289.800169,7
1900,CC1N2CC1(O)C2,1.5553,61.08,-0.2406,0.0709,0.3115,0.13707,25.744,-325.699665,-325.693006,-325.692062,-325.7298,7
1901,OC1C2CC1(O)C2,1.9264,57.01,-0.2549,0.0727,0.3275,0.125251,25.239,-345.600119,-345.593712,-345.592768,-345.629875,7
1902,CC12CC(=O)C1N2,2.5921,58.63,-0.2409,-0.0197,0.2212,0.113376,23.948,-324.55724,-324.550872,-324.549928,-324.587289,7
1903,CC12CC(=O)C1O2,3.2317,54.64,-0.2432,-0.0269,0.2164,0.100141,23.552,-344.433943,-344.427581,-344.426636,-344.464028,7
1904,CC12CC1C(=N)O2,3.0639,59.57,-0.2574,0.0223,0.2797,0.113328,23.995,-324.555249,-324.548951,-324.548007,-324.585094,7
1905,CC12CC1C(=O)C2,3.5071,62.13,-0.2378,-0.005,0.2328,0.124714,24.837,-308.516808,-308.510297,-308.509353,-308.546939,7
1906,CC12CC1C(=O)N2,3.9568,58.22,-0.2431,0.0119,0.2549,0.113757,24.02,-324.576206,-324.569924,-324.56898,-324.606,7
1907,CC12CC1C(=O)O2,4.4405,54.23,-0.2727,0.0039,0.2766,0.101312,22.959,-344.458979,-344.452841,-344.451897,-344.488754,7
1908,CC12CN1C(=O)C2,4.1201,57.82,-0.2458,-0.0083,0.2375,0.112973,24.059,-324.564634,-324.558215,-324.557271,-324.594681,7
1909,OC12CC1C(=O)C2,4.0266,55.15,-0.2383,-0.0084,0.2299,0.100746,23.88,-344.436348,-344.430001,-344.429057,-344.466377,7
1910,CC12CC(O)C1N2,2.6597,60.73,-0.2454,0.0697,0.3151,0.136955,26.283,-325.736331,-325.729427,-325.728483,-325.766735,7
1911,CC12CC(O)C1O2,2.2367,56.77,-0.2469,0.0811,0.328,0.124283,25.449,-345.619715,-345.613034,-345.612089,-345.649948,7
1912,CC12CC1C(O)C2,1.4534,64.36,-0.2448,0.078,0.3228,0.148174,27.24,-309.691584,-309.684513,-309.683569,-309.722094,7
1913,CC1CC2(C)CC12,0.3049,71.49,-0.2416,0.0919,0.3336,0.171642,28.533,-273.765901,-273.758554,-273.75761,-273.7966,7
1914,CC1CC2(C)OC12,1.8176,64.3,-0.2433,0.0925,0.3357,0.147372,27.121,-309.693538,-309.686393,-309.685449,-309.724128,7
1915,CC1CC2(O)CC12,1.0968,63.93,-0.2465,0.083,0.3295,0.147979,27.422,-309.688191,-309.681127,-309.680183,-309.718614,7
1916,CC1OC2(C)CC12,1.5149,64.44,-0.227,0.0916,0.3186,0.147393,27.168,-309.688569,-309.681458,-309.680514,-309.719077,7
1917,CN1CC2(O)CC12,1.9799,61.03,-0.2034,0.0781,0.2816,0.136093,26.53,-325.717725,-325.710794,-325.70985,-325.748014,7
1918,OC1CC2(O)CC12,1.5198,56.84,-0.2459,0.0733,0.3193,0.124521,26.109,-345.613396,-345.606614,-345.60567,-345.643626,7
1919,CC12CC(C1)C=C2,0.1766,68.19,-0.2212,0.018,0.2391,0.14978,24.764,-272.554824,-272.548828,-272.547883,-272.584029,7
1920,CC12CC(O1)C=C2,1.6938,60.4,-0.2315,0.0033,0.2348,0.125388,23.56,-308.474441,-308.468592,-308.467648,-308.503585,7
1921,OC12CC(C1)C=C2,1.2762,60.66,-0.2275,0.0119,0.2394,0.126188,23.618,-308.480308,-308.474602,-308.473658,-308.50924,7
1922,CC12CC(C1)CC2,0.0761,70.65,-0.2863,0.0864,0.3726,0.174209,25.87,-273.786179,-273.779919,-273.778975,-273.815657,7
1923,CC12CC(C1)CO2,1.4706,63.75,-0.2332,0.0911,0.3243,0.149911,24.537,-309.705795,-309.699753,-309.698809,-309.73513,7
1924,CC12CC(C1)OC2,1.7581,63.42,-0.2348,0.0844,0.3193,0.149988,24.498,-309.702237,-309.696182,-309.695238,-309.731606,7
1925,CC12CC(CC1)O2,1.5838,63.25,-0.2399,0.0895,0.3293,0.149831,24.731,-309.710255,-309.704117,-309.703173,-309.739703,7
1926,OC12CC(C1)CC2,1.3359,63.15,-0.251,0.0769,0.3279,0.150699,24.716,-309.712046,-309.706065,-309.705121,-309.741282,7
1927,OC12CC(C1)OC2,1.3145,56.05,-0.2408,0.0612,0.302,0.126423,23.319,-345.625804,-345.620051,-345.619106,-345.654893,7
1928,CC12CC1(C)CC2,0.3154,71.88,-0.2351,0.0889,0.3241,0.171348,28.873,-273.769835,-273.762367,-273.761423,-273.800602,7
1929,CC12CC1(C)OC2,1.7772,64.57,-0.224,0.0877,0.3117,0.147212,27.425,-309.68728,-309.680011,-309.679067,-309.717983,7
1930,CC12CC1(O)CC2,1.0365,64.6,-0.2387,0.0827,0.3214,0.147743,27.719,-309.692993,-309.68579,-309.684845,-309.723541,7
1931,CC12CC1(O)CO2,2.025,57.49,-0.2261,0.0729,0.2989,0.123614,26.24,-345.608535,-345.601588,-345.600644,-345.638911,7
1932,CC12CCC1(C)N2,1.8269,68.51,-0.2138,0.0774,0.2912,0.159861,28.212,-289.811983,-289.804635,-289.803691,-289.842653,7
1933,CC12CCC1(C)O2,1.8352,64.63,-0.237,0.0953,0.3324,0.14687,27.702,-309.700336,-309.693007,-309.692063,-309.731059,7
1934,OC12CC1(O)CC2,2.0516,57.36,-0.2216,0.0728,0.2944,0.12389,26.653,-345.61283,-345.605786,-345.604842,-345.64342,7
1935,N=C1CC(O1)C#C,2.4327,58.39,-0.2697,0.0067,0.2764,0.089386,23.417,-323.336196,-323.329782,-323.328838,-323.366608,7
1936,N=C1CC(O1)C#N,2.7802,53.21,-0.2928,-0.016,0.2768,0.078945,21.428,-339.438949,-339.432887,-339.431943,-339.46916,7
1937,C#CC1CC(=O)C1,2.1494,60.68,-0.2472,-0.0263,0.2209,0.099791,24.887,-307.291354,-307.284574,-307.283629,-307.322289,7
1938,C1C(CC1=O)C#N,2.2107,55.56,-0.2676,-0.0438,0.2238,0.089595,22.736,-323.398064,-323.391666,-323.390722,-323.428819,7
1939,O=C1CC(N1)C#C,3.3428,57.29,-0.2543,0.0197,0.274,0.089343,24.013,-323.360126,-323.353484,-323.35254,-323.390922,7
1940,O=C1CC(O1)C#C,3.8907,53.22,-0.2784,0.0006,0.279,0.077382,22.38,-343.240623,-343.23439,-343.233446,-343.270891,7
1941,O=C1CC(O1)C#N,3.6205,48.21,-0.3048,-0.0226,0.2823,0.066943,20.402,-359.342366,-359.336482,-359.335537,-359.372435,7
1942,N=C1CC(O1)C=O,3.3779,52.74,-0.2656,-0.0433,0.2222,0.089255,22.203,-360.512026,-360.505631,-360.504687,-360.542899,7
1943,C1C(CC1=O)C=O,0.4688,56.48,-0.2604,-0.0344,0.226,0.099769,23.669,-344.469516,-344.462773,-344.461829,-344.500826,7
1944,O=CC1CC(=O)N1,3.8041,51.87,-0.2595,-0.0431,0.2164,0.089433,22.661,-360.538828,-360.532323,-360.531379,-360.569716,7
1945,O=CC1CC(=O)O1,4.8676,47.88,-0.2766,-0.0503,0.2263,0.077251,21.184,-380.415966,-380.409727,-380.408783,-380.446784,7
1946,C1C(=O)CN1C=O,2.2008,53.31,-0.2609,-0.0482,0.2127,0.089185,22.315,-360.530885,-360.524349,-360.523405,-360.562089,7
1947,CC1CC(C1)C#C,0.8831,70.76,-0.253,0.052,0.3049,0.147597,28.164,-272.544482,-272.536998,-272.536054,-272.575756,7
1948,CC1CC(C1)C#N,4.3248,65.32,-0.3031,0.0307,0.3338,0.1375,25.976,-288.653294,-288.646192,-288.645248,-288.684412,7
1949,CC1CC(N1)C#N,4.9629,61.78,-0.2491,0.0181,0.2672,0.126064,25.318,-304.691748,-304.684761,-304.683817,-304.722776,7
1950,CC1CC(O1)C#C,1.7829,63.48,-0.2522,0.026,0.2782,0.12356,26.488,-308.467642,-308.460336,-308.459392,-308.499218,7
1951,CC1CC(O1)C#N,4.4437,58.19,-0.2781,0.0038,0.2819,0.113284,24.444,-324.573632,-324.566693,-324.565749,-324.604927,7
1952,CN1CC(C1)C#N,3.6113,62.74,-0.2348,0.0245,0.2593,0.125823,24.908,-304.686811,-304.679865,-304.678921,-304.71775,7
1953,OC1CC(C1)C#C,1.4885,62.85,-0.2555,0.0467,0.3022,0.124204,26.835,-308.469081,-308.461956,-308.461012,-308.500053,7
1954,OC1CC(C1)C#N,3.4877,57.94,-0.2768,0.0312,0.308,0.113854,24.798,-324.577613,-324.570767,-324.569823,-324.608547,7
1955,CC1CC(C1)C=O,3.0097,65.49,-0.245,-0.0211,0.2238,0.147503,26.943,-309.722373,-309.714878,-309.713934,-309.754416,7
1956,CC1CC(O1)C=O,2.1092,57.62,-0.2428,-0.0304,0.2124,0.123321,25.381,-345.646965,-345.639631,-345.638687,-345.679153,7
1957,CC1CN(C1)C=O,4.3386,63.33,-0.2386,0.0278,0.2664,0.136847,25.699,-325.790782,-325.783318,-325.782374,-325.823431,7
1958,OC1CC(C1)C=O,2.352,58.03,-0.2509,-0.0229,0.228,0.123924,25.835,-345.646914,-345.639701,-345.638757,-345.67851,7
1959,C1C(CN1C=O)O,5.0584,56.39,-0.2411,0.0243,0.2654,0.113161,24.546,-361.712798,-361.705598,-361.704654,-361.745193,7
1960,CN=C1CC(C)O1,2.3552,64.23,-0.2449,0.0348,0.2797,0.135949,26.737,-325.781161,-325.773546,-325.772601,-325.813146,7
1961,CCC1CC(=N)O1,2.8517,62.59,-0.2592,0.0306,0.2898,0.136814,26.07,-325.787161,-325.779995,-325.779051,-325.818536,7
1962,CCC1CC(=O)C1,2.9522,64.9,-0.2392,-0.0162,0.223,0.147052,27.467,-309.735489,-309.727948,-309.727004,-309.767494,7
1963,CCC1CC(=O)N1,3.894,61.85,-0.2462,0.0378,0.284,0.136738,26.64,-325.808333,-325.800958,-325.800014,-325.840001,7
1964,CCC1CC(=O)O1,4.1185,57.54,-0.2734,0.0127,0.2862,0.12481,25.061,-345.692143,-345.685151,-345.684206,-345.723385,7
1965,CCN1CC(=O)C1,2.653,62.33,-0.2298,-0.0228,0.2071,0.13542,26.33,-325.767721,-325.760417,-325.759472,-325.79919,7
1966,COC1CC(=O)C1,2.968,58.38,-0.2422,-0.0209,0.2212,0.123071,25.861,-345.650105,-345.642843,-345.641899,-345.681734,7
1967,OCC1CC(=N)O1,1.2437,55.23,-0.2659,0.021,0.2869,0.113694,24.5,-361.707841,-361.701076,-361.700132,-361.738859,7
1968,C1C(CC1=O)CO,3.483,57.88,-0.2404,-0.0177,0.2227,0.12355,26.192,-345.655968,-345.648615,-345.647671,-345.688146,7
1969,OCC1CC(=O)N1,2.1305,54.52,-0.2545,0.0242,0.2787,0.113556,25.178,-361.728293,-361.721276,-361.720332,-361.759573,7
1970,OCC1CC(=O)O1,2.8699,50.3,-0.2796,0.0025,0.2821,0.10167,23.492,-381.612648,-381.606056,-381.605112,-381.643529,7
1971,CC1CC(CO)C1,1.2181,68.05,-0.2607,0.0784,0.3391,0.171293,29.493,-310.90878,-310.900748,-310.899803,-310.941019,7
1972,CC1CC(CO)O1,2.6241,60.43,-0.2462,0.0758,0.322,0.148037,27.402,-346.839066,-346.831517,-346.830573,-346.871068,7
1973,CCC1CC(C)C1,0.1113,75.11,-0.2798,0.089,0.3688,0.194759,30.76,-274.988525,-274.980298,-274.979354,-275.020849,7
1974,CCC1CC(C)O1,1.5092,67.98,-0.2395,0.0916,0.3312,0.17085,29.154,-310.917273,-310.909253,-310.908309,-310.94974,7
1975,CCC1CC(O)C1,1.3826,67.86,-0.2525,0.0787,0.3311,0.171229,29.583,-310.912991,-310.905014,-310.90407,-310.945115,7
1976,COC1CC(C)C1,1.0893,68.5,-0.2433,0.0869,0.3303,0.170887,29.118,-310.904876,-310.896892,-310.895948,-310.937038,7
1977,COC1CC(O)C1,2.4305,60.71,-0.2487,0.0775,0.3261,0.147939,27.341,-346.827596,-346.820264,-346.81932,-346.858807,7
1978,CN1CC(C1)OC,1.5764,65.87,-0.2074,0.0875,0.2949,0.159007,28.049,-326.934987,-326.927108,-326.926163,-326.966983,7
1979,OCC1CC(O)C1,1.8343,60.87,-0.254,0.0759,0.3299,0.147771,28.311,-346.833271,-346.825496,-346.824551,-346.865288,7
1980,CC(=N)OC1CC1,2.1399,61.95,-0.261,0.0337,0.2946,0.135873,27.037,-325.770105,-325.762584,-325.76164,-325.801999,7
1981,CC(=O)CC1CC1,2.6593,64.63,-0.2366,-0.0084,0.2282,0.146878,28.05,-309.727603,-309.719627,-309.718683,-309.761177,7
1982,CC(=O)CC1CN1,2.5275,61.14,-0.2427,-0.0164,0.2263,0.135744,27.055,-325.766945,-325.759193,-325.758249,-325.799808,7
1983,CC(=O)CC1CO1,3.3679,57.74,-0.2487,-0.0144,0.2343,0.122566,26.453,-345.651109,-345.643369,-345.642425,-345.6841,7
1984,CC(=O)CN1CC1,2.5562,61.56,-0.2389,-0.0104,0.2285,0.13489,27.085,-325.760915,-325.753121,-325.752176,-325.793848,7
1985,CC(=O)NC1CC1,3.4271,61.82,-0.2378,0.0338,0.2717,0.135915,27.6,-325.797299,-325.789334,-325.78839,-325.830694,7
1986,CC(=O)OC1CC1,1.836,58.33,-0.266,0.0164,0.2825,0.123256,26.283,-345.676156,-345.668462,-345.667517,-345.709632,7
1987,C1CC1CC(=O)N,3.8081,60.83,-0.236,0.0379,0.2738,0.136643,27.748,-325.800699,-325.792947,-325.792003,-325.833231,7
1988,NC(=O)CC1CN1,2.5886,57.33,-0.2423,0.0312,0.2735,0.125986,26.408,-341.84119,-341.833846,-341.832901,-341.873047,7
1989,NC(=O)CC1CO1,3.1767,53.99,-0.2423,0.0284,0.2707,0.113328,25.498,-361.725394,-361.718223,-361.717279,-361.757171,7
1990,C1CN1CC(=O)N,3.4827,58.06,-0.2366,0.0389,0.2756,0.125268,26.374,-341.836348,-341.828981,-341.828037,-341.868258,7
1991,C1CC1NC(=O)N,3.7334,57.85,-0.2387,0.0552,0.2939,0.125493,27.301,-341.85849,-341.850857,-341.849913,-341.890788,7
1992,C1CC1OC(=O)N,2.3559,54.31,-0.265,0.0562,0.3212,0.113187,25.817,-361.740252,-361.733043,-361.732099,-361.772159,7
1993,[O-]C(=O)CC1C[NH2+]1,5.7371,53.84,-0.2533,0.0213,0.2746,0.114635,23.818,-361.724921,-361.71833,-361.717386,-361.755825,7
1994,CC(C)CC1CC1,0.0808,74.76,-0.2696,0.0861,0.3557,0.194216,31.65,-274.982322,-274.973806,-274.972862,-275.015169,7
1995,CC(C)CC1CO1,1.6994,67.79,-0.2627,0.0884,0.3512,0.17019,29.939,-310.905786,-310.897508,-310.896564,-310.93844,7
1996,CC(C)CN1CC1,1.0589,72.03,-0.2301,0.0884,0.3185,0.182393,30.6,-291.017433,-291.009082,-291.008138,-291.050031,7
1997,CC(C)OC1CC1,1.0281,68.37,-0.2346,0.089,0.3236,0.169742,30.379,-310.902683,-310.894404,-310.89346,-310.935305,7
1998,CC(O)CC1CC1,1.5085,67.91,-0.2587,0.0745,0.3332,0.170524,30.518,-310.907823,-310.899513,-310.898569,-310.940519,7
1999,CC(O)CC1CO1,1.4179,60.9,-0.2585,0.0711,0.3296,0.146603,28.804,-346.832253,-346.82418,-346.823235,-346.864816,7
2000,CC(O)CN1CC1,2.1208,64.8,-0.2291,0.0703,0.2995,0.1588,29.445,-326.941692,-326.933626,-326.932682,-326.973925,7
2001,C#CC12CC(C1)C2,0.6199,68.61,-0.2575,0.0461,0.3036,0.12584,24.014,-271.300649,-271.294643,-271.293699,-271.330151,7
2002,C#CC12CC(C1)O2,1.9161,61.1,-0.241,0.0143,0.2553,0.100947,23.072,-307.209274,-307.203358,-307.202413,-307.238732,7
2003,C#CC12CN(C1)C2,1.3361,64.31,-0.2429,0.0352,0.2782,0.114332,23.092,-287.322957,-287.317069,-287.316125,-287.352424,7
2004,N#CC12CC(C1)C2,4.2071,62.9,-0.3107,0.0253,0.3361,0.115732,21.862,-287.407788,-287.40215,-287.401205,-287.437115,7
2005,N#CC12CC(C1)N2,4.3149,59.37,-0.2625,0.0066,0.2691,0.103987,21.287,-303.437471,-303.431903,-303.430958,-303.466758,7
2006,N#CC12CC(C1)O2,4.4634,55.54,-0.266,-0.0089,0.2571,0.090627,21.035,-323.312375,-323.306806,-323.305861,-323.341661,7
2007,N#CC12CN(C1)C2,2.2787,58.82,-0.2625,0.0136,0.2761,0.104034,21.087,-303.428586,-303.423028,-303.422084,-303.457907,7
2008,O=CC12CC(C1)C2,2.74,62.46,-0.2461,-0.0278,0.2183,0.125734,22.871,-308.475489,-308.469386,-308.468442,-308.505736,7
2009,O=CC12CC(C1)O2,2.2231,54.87,-0.2522,-0.0431,0.2091,0.100545,22.114,-344.385047,-344.378878,-344.377934,-344.416181,7
2010,O=CC12CN(C1)C2,1.7059,58.35,-0.2297,-0.0392,0.1905,0.114069,22.096,-324.495988,-324.489969,-324.489025,-324.526253,7
2011,CCC12CC(C1)C2,0.2264,71.65,-0.2866,0.0912,0.3778,0.172823,26.71,-273.743311,-273.736471,-273.735527,-273.774027,7
2012,CCC12CC(C1)O2,1.7381,64.35,-0.2308,0.0933,0.3241,0.148106,25.842,-309.658574,-309.651808,-309.650863,-309.689207,7
2013,CCC12CN(C1)C2,2.0193,67.67,-0.2238,0.0776,0.3015,0.161268,25.879,-289.766576,-289.759826,-289.758882,-289.79732,7
2014,COC12CC(C1)C2,1.0894,64.62,-0.2482,0.0959,0.3441,0.149106,25.083,-309.661518,-309.654982,-309.654038,-309.691913,7
2015,COC12CN(C1)C2,1.7476,60.99,-0.243,0.0781,0.3211,0.137544,24.235,-325.687098,-325.680635,-325.679691,-325.717535,7
2016,OCC12CC(C1)C2,1.3849,64.86,-0.2638,0.0744,0.3382,0.149398,25.419,-309.662433,-309.655798,-309.654854,-309.692957,7
2017,OCC12CC(C1)O2,2.0858,57.13,-0.2433,0.0763,0.3196,0.125078,24.234,-345.579201,-345.572843,-345.571899,-345.609389,7
2018,OCC12CN(C1)C2,2.977,60.9,-0.2247,0.0665,0.2913,0.137845,24.584,-325.685245,-325.678707,-325.677763,-325.715786,7
2019,N=C1CC2(CC2)O1,2.6952,59.69,-0.2499,0.0278,0.2777,0.113588,23.568,-324.558989,-324.552833,-324.551889,-324.588867,7
2020,C1CC12CC(=O)C2,2.7568,61.69,-0.2414,-0.0207,0.2208,0.124057,24.802,-308.511094,-308.504529,-308.503585,-308.542113,7
2021,C1CC12CC(=O)N2,3.7355,58.95,-0.2402,0.0366,0.2768,0.113406,24.278,-324.580266,-324.573809,-324.572865,-324.610643,7
2022,C1CC12CC(=O)O2,4.036,54.55,-0.2756,0.0098,0.2854,0.101585,22.537,-344.463502,-344.457523,-344.456579,-344.493247,7
2023,C1C(=O)CC12CN2,2.5522,58.1,-0.2424,-0.026,0.2165,0.112831,23.914,-324.5518,-324.545426,-324.544482,-324.582384,7
2024,C1C(=O)CC12CO2,2.15,54.39,-0.248,-0.0309,0.2171,0.099981,23.226,-344.434438,-344.42818,-344.427235,-344.464832,7
2025,CC1CC2(C1)CC2,0.2114,72.09,-0.2599,0.0919,0.3518,0.171912,28.048,-273.764673,-273.757455,-273.756511,-273.795635,7
2026,CC1CC2(CC2)O1,1.5529,64.82,-0.2227,0.0868,0.3096,0.147643,26.682,-309.691365,-309.684336,-309.683392,-309.7224,7
2027,CC1CC2(CO2)C1,1.9269,64.62,-0.2566,0.0786,0.3352,0.147951,26.403,-309.691463,-309.684523,-309.683579,-309.722221,7
2028,CN1CC2(C1)CN2,1.9136,65.74,-0.2111,0.0771,0.2882,0.14888,26.104,-305.838224,-305.831278,-305.830334,-305.868914,7
2029,CN1CC2(C1)CO2,2.3196,61.97,-0.2155,0.0814,0.2969,0.136024,25.42,-325.721011,-325.71415,-325.713206,-325.751678,7
2030,C1CC12CC(C2)O,1.3878,64.49,-0.2562,0.0794,0.3356,0.148418,26.842,-309.68941,-309.682493,-309.681548,-309.720043,7
2031,OC1CC2(CN2)C1,1.2634,60.86,-0.2419,0.0757,0.3175,0.13718,25.948,-325.731549,-325.724788,-325.723843,-325.76209,7
2032,OC1CC2(CO2)C1,0.6604,57.07,-0.2567,0.0696,0.3262,0.124334,25.253,-345.615042,-345.608376,-345.607431,-345.645545,7
2033,CC1(C)CC2CC12,0.221,70.62,-0.2499,0.0907,0.3406,0.171706,28.402,-273.762561,-273.755461,-273.754517,-273.792799,7
2034,CC1(C)CC2NC12,1.5782,67.38,-0.225,0.0879,0.3129,0.160203,27.698,-289.802108,-289.795116,-289.794172,-289.832282,7
2035,CC1(C)CC2OC12,1.8126,63.3,-0.2495,0.0875,0.337,0.147343,27.007,-309.686348,-309.679417,-309.678472,-309.716532,7
2036,CC1(C)CN2CC12,1.647,66.82,-0.229,0.0814,0.3104,0.160172,27.458,-289.799552,-289.792565,-289.791621,-289.829761,7
2037,CC1(C)OC2CC12,1.5845,63.49,-0.2303,0.0903,0.3206,0.14714,27.226,-309.685148,-309.678177,-309.677232,-309.715353,7
2038,CC1(O)CC2CC12,1.1329,63.59,-0.2432,0.0776,0.3208,0.1478,27.39,-309.689595,-309.682688,-309.681743,-309.719705,7
2039,CC1(O)CC2NC12,0.6162,60.27,-0.2287,0.0763,0.3049,0.13635,26.681,-325.728744,-325.72194,-325.720996,-325.758796,7
2040,CC1(O)CC2OC12,1.8127,56.28,-0.2542,0.0708,0.325,0.123495,25.975,-345.61222,-345.60548,-345.604536,-345.642279,7
2041,CC1(O)CN2CC12,2.551,59.86,-0.2286,0.0684,0.297,0.136195,26.471,-325.725266,-325.718471,-325.717527,-325.755329,7
2042,CC1(C)C2CC1C2,0.1122,71.5,-0.2809,0.0939,0.3748,0.172378,27.483,-273.732431,-273.725484,-273.72454,-273.76293,7
2043,CC1(C)C2CC1O2,1.8593,64.1,-0.2346,0.0917,0.3264,0.147654,26.489,-309.649998,-309.64326,-309.642316,-309.680057,7
2044,CC1(O)C2CC1C2,1.3896,64.29,-0.2543,0.0767,0.331,0.148719,26.324,-309.665941,-309.659399,-309.658455,-309.695711,7
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2050,N=C1CC=CCO1,3.1864,60.36,-0.2516,0.0079,0.2595,0.114916,22.802,-324.592221,-324.585863,-324.584919,-324.62347,7
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2052,C1C=CCOC1=O,4.2092,55.68,-0.2625,0.0034,0.2659,0.102698,21.89,-344.494711,-344.488505,-344.487561,-344.525889,7
2053,C1CC(=O)CC=C1,2.7361,62.18,-0.2363,-0.0119,0.2244,0.126398,23.581,-308.555419,-308.549155,-308.548211,-308.58569,7
2054,C1CC(=O)NC=C1,3.0176,59.72,-0.2173,-0.0032,0.2141,0.116017,22.914,-324.630221,-324.624197,-324.623253,-324.660011,7
2055,C1CN=COC1=O,2.1195,51.04,-0.2799,-0.0294,0.2506,0.091807,20.591,-360.559076,-360.55341,-360.552466,-360.588698,7
2056,C1C(=O)COC=N1,1.3859,50.9,-0.2421,-0.0374,0.2046,0.090725,21.157,-360.53251,-360.52635,-360.525406,-360.563693,7
2057,C1C=CNC(=O)O1,4.3332,52.29,-0.2291,-0.0021,0.2271,0.092239,21.22,-360.560766,-360.554947,-360.554003,-360.59055,7
2058,C1C=CNC(=O)N1,3.2433,55.98,-0.2111,0.0137,0.2248,0.104681,22.658,-340.689515,-340.683243,-340.682299,-340.72015,7
2059,C1CC=CC(=O)C1,3.6663,63.69,-0.2353,-0.0468,0.1885,0.127016,23.302,-308.561301,-308.555191,-308.554247,-308.591213,7
2060,C1CNC=CC1=O,5.2635,61.46,-0.2163,-0.0262,0.19,0.116178,22.885,-324.614891,-324.608887,-324.607943,-324.644572,7
2061,C1C=CC(=O)CN1,3.2258,59.95,-0.2164,-0.0521,0.1643,0.115692,22.725,-324.595399,-324.589355,-324.588411,-324.625302,7
2062,C1C=CC(=O)CO1,3.3389,56.89,-0.2363,-0.0578,0.1785,0.102711,21.838,-344.47209,-344.466173,-344.465228,-344.501882,7
2063,C1CNC(=O)C=C1,4.175,59.88,-0.2393,-0.0314,0.2079,0.11637,22.623,-324.625415,-324.619449,-324.618505,-324.655101,7
2064,C1COC(=O)C=C1,4.8544,56.21,-0.2631,-0.0462,0.2169,0.103662,21.473,-344.499155,-344.493387,-344.492443,-344.528741,7
2065,N=C1CCCCO1,3.2084,62.03,-0.2539,0.0233,0.2772,0.139522,23.991,-325.801905,-325.795581,-325.794637,-325.832153,7
2066,N=C1CCOCO1,2.0038,54.75,-0.2642,0.0132,0.2774,0.115801,22.244,-361.72362,-361.717616,-361.716672,-361.753597,7
2067,N=C1CNCCO1,2.9432,58.62,-0.2305,0.0196,0.2502,0.128248,23.356,-341.83678,-341.830553,-341.829608,-341.866969,7
2068,N=C1COCCO1,2.8881,55.28,-0.2564,0.0168,0.2732,0.115419,22.477,-361.714679,-361.708584,-361.707639,-361.744774,7
2069,N=C1OCCCO1,4.8303,55.52,-0.2435,0.0454,0.2889,0.115499,22.436,-361.726913,-361.720737,-361.719793,-361.757362,7
2070,C1CCC(=O)CC1,3.008,63.87,-0.2332,-0.0094,0.2238,0.150525,24.961,-309.764115,-309.757612,-309.756668,-309.7945,7
2071,C1CCNC(=O)C1,3.8712,60.93,-0.2344,0.0337,0.2681,0.140017,24.21,-325.831718,-325.825313,-325.824368,-325.86207,7
2072,C1CCOC(=O)C1,4.4766,57.07,-0.2574,0.0139,0.2713,0.12717,23.189,-345.703157,-345.696903,-345.695959,-345.73348,7
2073,C1CC(=O)CNC1,2.5308,60.57,-0.2122,-0.0149,0.1973,0.139234,24.367,-325.798735,-325.792308,-325.791364,-325.829108,7
2074,C1CC(=O)COC1,2.8725,57.08,-0.2324,-0.0213,0.2111,0.126251,23.54,-345.676243,-345.669923,-345.668979,-345.706559,7
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2076,C1COCOC1=O,3.5055,49.93,-0.2687,0.0033,0.2721,0.103425,21.446,-381.624381,-381.618434,-381.61749,-381.654462,7
2077,C1CNC(=O)CN1,3.9574,57.81,-0.2288,0.0339,0.2627,0.128749,23.479,-341.867094,-341.860853,-341.859909,-341.897222,7
2078,C1COC(=O)CN1,3.93,53.53,-0.2295,0.0112,0.2407,0.115865,22.587,-361.738091,-361.731932,-361.730988,-361.76832,7
2079,C1COCC(=O)N1,3.6296,54.11,-0.2373,0.0272,0.2644,0.115901,22.737,-361.745138,-361.738977,-361.738033,-361.775241,7
2080,C1COC(=O)CO1,3.6199,50.34,-0.2559,0.006,0.2619,0.103073,21.652,-381.616196,-381.610192,-381.609248,-381.646271,7
2081,C1C(=O)COCO1,1.9882,49.73,-0.2417,-0.0343,0.2074,0.102319,21.9,-381.594735,-381.588656,-381.587712,-381.624962,7
2082,C1CNC(=O)NC1,4.2037,57.5,-0.2353,0.0609,0.2962,0.128893,23.871,-341.890999,-341.884586,-341.883641,-341.921343,7
2083,C1CNC(=O)OC1,5.2582,53.93,-0.2506,0.0572,0.3078,0.116324,22.564,-361.764881,-361.758682,-361.757738,-361.795214,7
2084,C1COC(=O)OC1,5.7583,50.52,-0.2791,0.0416,0.3207,0.103543,21.338,-381.635659,-381.62967,-381.628726,-381.665914,7
2085,CC1=CCCCC1,0.222,73.6,-0.225,0.0364,0.2614,0.173548,27.335,-273.815873,-273.808831,-273.807887,-273.846486,7
2086,CC1=CCCOC1,1.2361,66.67,-0.2346,0.0278,0.2624,0.149475,25.817,-309.731402,-309.724564,-309.72362,-309.761891,7
2087,CC1=CCOCC1,1.3615,66.71,-0.2335,0.0285,0.2619,0.149503,25.76,-309.731536,-309.724731,-309.723786,-309.761997,7
2088,CC1=NCCCO1,1.801,62.09,-0.238,0.0338,0.2718,0.138387,24.813,-325.804486,-325.797758,-325.796814,-325.835036,7
2089,CC1CC=CCO1,1.073,65.75,-0.2415,0.0257,0.2671,0.149376,25.763,-309.730988,-309.72426,-309.723316,-309.761296,7
2090,CC1CCC=CC1,0.2145,72.41,-0.2345,0.0336,0.268,0.173584,27.209,-273.811544,-273.804595,-273.80365,-273.842014,7
2091,CC1CCN=CO1,2.3425,61.28,-0.2445,0.0291,0.2735,0.138646,24.515,-325.800095,-325.793566,-325.792622,-325.830351,7
2092,CC1COC=NC1,2.2593,60.82,-0.2443,0.0284,0.2727,0.138772,24.495,-325.795649,-325.789053,-325.788109,-325.825979,7
2093,OC1CCC=CC1,1.2291,65.22,-0.2402,0.0281,0.2682,0.150157,25.975,-309.736085,-309.729411,-309.728467,-309.766319,7
2094,OC1COC=NC1,2.5699,53.87,-0.2494,0.0238,0.2733,0.115197,23.335,-361.717469,-361.711126,-361.710182,-361.747585,7
2095,CC1CCCC=C1,0.2528,72.85,-0.2348,0.0303,0.2651,0.173791,27.117,-273.81078,-273.803865,-273.802921,-273.841271,7
2096,CC1CCOC=N1,2.0936,61.38,-0.2451,0.0263,0.2714,0.138785,24.452,-325.797425,-325.790917,-325.789972,-325.827699,7
2097,CC1COCC=C1,1.1795,65.89,-0.2429,0.022,0.2649,0.149678,25.614,-309.726244,-309.719536,-309.718592,-309.756595,7
2098,CC1OCCC=C1,1.0674,66.19,-0.2424,0.0227,0.2651,0.149606,25.653,-309.730329,-309.723647,-309.722702,-309.760656,7
2099,OC1CCCC=C1,1.762,65.34,-0.2416,0.0165,0.2581,0.150411,25.872,-309.735245,-309.728618,-309.727674,-309.765479,7
2100,OC1COCC=C1,1.8373,58.54,-0.2514,0.0148,0.2662,0.125967,24.563,-345.64767,-345.641106,-345.640162,-345.677965,7
2101,CC1CCCCC1,0.083,74.12,-0.2876,0.0864,0.374,0.197495,28.642,-275.020322,-275.013135,-275.012191,-275.050946,7
2102,CC1CCCCO1,1.2016,67.56,-0.2416,0.0898,0.3314,0.173543,27.113,-310.941319,-310.934382,-310.933438,-310.971767,7
2103,CC1CCCOC1,1.3076,67.21,-0.2418,0.0872,0.329,0.17365,27.049,-310.937295,-310.930341,-310.929397,-310.967783,7
2104,CC1CCOCC1,1.3187,67.35,-0.2438,0.089,0.3328,0.173694,26.989,-310.937414,-310.930499,-310.929555,-310.967853,7
2105,CC1CCOCO1,1.816,60.29,-0.2584,0.0927,0.351,0.14995,25.304,-346.864282,-346.85767,-346.856726,-346.894499,7
2106,CC1COCCO1,0.1906,60.74,-0.233,0.096,0.329,0.149652,25.53,-346.856186,-346.849489,-346.848544,-346.886477,7
2107,CC1COCOC1,1.8636,59.82,-0.2568,0.0839,0.3408,0.150133,25.234,-346.859945,-346.853304,-346.85236,-346.890219,7
2108,CC1OCCCO1,1.5854,60.54,-0.2564,0.0933,0.3497,0.149782,25.428,-346.867442,-346.860807,-346.859863,-346.897653,7
2109,C1CCC(CC1)O,1.4344,66.9,-0.2575,0.0809,0.3384,0.174115,27.4,-310.945132,-310.93822,-310.937276,-310.975523,7
2110,OC1CCCOC1,0.3203,60.03,-0.2421,0.0714,0.3136,0.150255,25.811,-346.860694,-346.854023,-346.853079,-346.890929,7
2111,C1COCCC1O,1.7486,60.22,-0.2494,0.0785,0.3279,0.15025,25.765,-346.86164,-346.85499,-346.854046,-346.891859,7
2112,C1C(COCO1)O,1.481,52.73,-0.254,0.0609,0.3149,0.126632,24.08,-382.781841,-382.77543,-382.774486,-382.811922,7
2113,N=C1NC=CC1=O,6.266,55.9,-0.2342,-0.0785,0.1557,0.079509,21.536,-339.464024,-339.457958,-339.457014,-339.494474,7
2114,C1C=CC(=O)C1=O,4.9769,53.59,-0.2347,-0.0951,0.1396,0.078667,20.753,-343.291812,-343.286071,-343.285127,-343.321538,7
2115,C1=CNC(=O)C1=O,5.7018,50.3,-0.2435,-0.0954,0.148,0.067637,20.461,-359.362011,-359.356349,-359.355405,-359.391483,7
2116,N=C1NCCC1=O,5.6629,56.69,-0.2387,-0.0521,0.1866,0.103416,22.866,-340.663148,-340.656855,-340.655911,-340.693538,7
2117,N=C1OCCC1=O,4.5026,52.59,-0.2588,-0.0695,0.1893,0.090979,21.503,-360.539944,-360.533906,-360.532962,-360.570233,7
2118,N=C1OCOC1=N,4.0922,50.67,-0.2827,-0.0445,0.2383,0.079912,20.369,-376.586976,-376.581189,-376.580245,-376.616933,7
2119,N=C1OCOC1=O,4.5755,45.7,-0.2906,-0.0619,0.2287,0.067909,19.388,-396.486664,-396.481088,-396.480144,-396.516349,7
2120,C1CC(=O)C(=O)C1,4.5164,53.99,-0.2314,-0.088,0.1434,0.101832,22.671,-344.494043,-344.487816,-344.486872,-344.524385,7
2121,C1CNC(=O)C1=O,5.8034,51.44,-0.2353,-0.0628,0.1725,0.091335,21.816,-360.566272,-360.560021,-360.559077,-360.597466,7
2122,C1COC(=O)C1=O,5.1237,47.22,-0.2572,-0.085,0.1722,0.078793,20.617,-380.438011,-380.432067,-380.431123,-380.468406,7
2123,C1C(=O)C(=O)CN1,3.3467,50.7,-0.2199,-0.0939,0.126,0.090604,21.993,-360.526225,-360.520067,-360.519123,-360.556546,7
2124,C1C(=O)C(=O)CO1,2.8741,47.43,-0.2394,-0.104,0.1354,0.077504,21.156,-380.402442,-380.396375,-380.395431,-380.432716,7
2125,C1OC(=O)C(=O)O1,4.3657,40.67,-0.2903,-0.0799,0.2104,0.055819,18.463,-416.384141,-416.378737,-416.377793,-416.413665,7
2126,CC1=C(CCC1)C,0.1455,74.71,-0.2147,0.0398,0.2545,0.171823,28.838,-273.817328,-273.809525,-273.808581,-273.8489,7
2127,CC1=C(COC1)C,1.9433,67.72,-0.2197,0.0289,0.2486,0.147601,27.288,-309.734862,-309.727156,-309.726212,-309.766587,7
2128,CC1=CCCC1=O,3.1894,64.18,-0.2347,-0.0368,0.198,0.125279,24.789,-308.569129,-308.562215,-308.56127,-308.600271,7
2129,CC1=CCNC1=O,3.7808,60.24,-0.2407,-0.0171,0.2235,0.114234,24.361,-324.635136,-324.628295,-324.627351,-324.666086,7
2130,CC1=CCOC1=N,2.9725,62.02,-0.2417,-0.0216,0.2201,0.114427,23.651,-324.61015,-324.603684,-324.60274,-324.640433,7
2131,CC1=CCOC1=O,4.4336,56.43,-0.2672,-0.0359,0.2313,0.102242,22.683,-344.512001,-344.505657,-344.504713,-344.542299,7
2132,C1CN=C(C1=O)N,0.6706,56.55,-0.239,-0.0531,0.1859,0.103186,23.681,-340.678668,-340.67223,-340.671285,-340.708964,7
2133,CC1C=CCC1=O,2.4921,62.01,-0.239,-0.0164,0.2226,0.124973,24.742,-308.554162,-308.54746,-308.546516,-308.584952,7
2134,CC1C=CNC1=O,3.1327,58.59,-0.2159,-0.0013,0.2147,0.11434,24.272,-324.626187,-324.619644,-324.618699,-324.656496,7
2135,CC1N=CNC1=N,3.2882,59.65,-0.2315,-0.0035,0.228,0.115146,24.053,-320.785074,-320.778523,-320.777578,-320.815432,7
2136,CC1N=CNC1=O,2.3596,54.48,-0.2463,-0.0165,0.2298,0.10317,22.863,-340.688787,-340.68249,-340.681546,-340.718918,7
2137,CC1N=COC1=O,1.6932,50.16,-0.2743,-0.0288,0.2455,0.090797,21.509,-360.564423,-360.558401,-360.557457,-360.594365,7
2138,CN1C=CCC1=O,3.1249,59.85,-0.2092,0.0002,0.2094,0.114102,23.883,-324.62378,-324.617181,-324.616237,-324.654241,7
2139,CN1C=NCC1=N,1.1166,60.23,-0.2214,-0.0032,0.2182,0.115279,23.442,-320.782427,-320.775737,-320.774793,-320.813527,7
2140,CN1C=NCC1=O,2.6121,55.4,-0.2455,-0.0159,0.2296,0.103044,22.495,-340.684371,-340.677957,-340.677013,-340.714815,7
2141,OC1C=CCC1=O,2.4801,54.72,-0.2526,-0.0299,0.2227,0.101649,23.236,-344.475122,-344.468847,-344.467903,-344.505315,7
2142,OC1C=CNC1=O,4.1278,51.59,-0.2281,-0.0232,0.2049,0.090752,23.062,-360.542541,-360.536231,-360.535287,-360.572723,7
2143,CC1CC=CC1=O,3.437,62.95,-0.2352,-0.043,0.1922,0.12585,24.278,-308.561649,-308.555087,-308.554143,-308.592257,7
2144,CN1CC=CC1=O,4.0357,60.21,-0.2368,-0.0264,0.2104,0.114653,23.354,-324.624537,-324.618041,-324.617097,-324.654915,7
2145,OC1CC=CC1=O,3.0757,55.92,-0.2473,-0.0559,0.1914,0.102496,22.742,-344.484341,-344.478222,-344.477278,-344.514346,7
2146,CC1C=CCC1O,1.4225,64.97,-0.245,0.0188,0.2638,0.149007,26.867,-309.730966,-309.723982,-309.723037,-309.761531,7
2147,CC1CC=CC1C,0.1293,71.81,-0.2345,0.0292,0.2637,0.172517,28.207,-273.803873,-273.79658,-273.795636,-273.834701,7
2148,CC1CC=CC1O,1.6336,64.77,-0.2501,0.012,0.2621,0.149145,26.927,-309.731169,-309.724095,-309.72315,-309.761939,7
2149,CC1OC=NC1C,1.7673,60.21,-0.2442,0.0254,0.2696,0.13761,25.468,-325.800532,-325.793567,-325.792623,-325.831866,7
2150,OC1CC=CC1O,1.0376,57.79,-0.2527,0.0085,0.2612,0.126112,25.052,-345.658313,-345.651648,-345.650704,-345.688964,7
2151,CC1=CCCC1O,1.4717,66.05,-0.2389,0.0226,0.2615,0.148871,27.216,-309.737802,-309.730478,-309.729534,-309.769031,7
2152,CC1CCC=C1C,0.2568,73.44,-0.2239,0.0359,0.2598,0.172154,28.522,-273.8121,-273.804551,-273.803607,-273.843351,7
2153,CC1OCC=C1C,1.6775,66.64,-0.2248,0.0252,0.25,0.147907,27.039,-309.733829,-309.72643,-309.725486,-309.765125,7
2154,CC1CCCC1=O,2.7225,63.71,-0.234,-0.0123,0.2218,0.148988,26.25,-309.763785,-309.756773,-309.755829,-309.794758,7
2155,CC1CCNC1=O,3.654,60.72,-0.2366,0.037,0.2736,0.138754,25.373,-325.833945,-325.827092,-325.826148,-325.864649,7
2156,CC1CCOC1=N,3.015,61.24,-0.254,0.0303,0.2843,0.13862,24.931,-325.805781,-325.799054,-325.79811,-325.836428,7
2157,CC1CCOC1=O,4.1989,56.53,-0.2629,0.015,0.2779,0.126345,24.047,-345.710017,-345.703435,-345.702491,-345.740519,7
2158,CC1COCC1=O,1.7816,56.75,-0.2424,-0.0247,0.2177,0.125,24.636,-345.678211,-345.671405,-345.670461,-345.709025,7
2159,CC1OCCC1=O,1.7119,56.66,-0.2422,-0.0251,0.2171,0.12495,24.719,-345.680831,-345.67403,-345.673086,-345.711706,7
2160,CC1OCOC1=N,1.7241,54.25,-0.2689,0.0189,0.2878,0.114285,23.502,-361.729115,-361.722539,-361.721595,-361.759768,7
2161,CC1OCOC1=O,2.7333,49.55,-0.2742,0.0009,0.2751,0.102021,22.584,-381.630276,-381.623783,-381.622839,-381.661018,7
2162,CN1CCCC1=O,3.6417,61.72,-0.2337,0.0377,0.2714,0.138617,24.956,-325.830752,-325.823815,-325.822871,-325.861628,7
2163,CN1CCNC1=O,3.8231,58.06,-0.2323,0.0627,0.295,0.127706,24.201,-341.886905,-341.880196,-341.879252,-341.917425,7
2164,CN1CCOC1=O,4.7708,54.09,-0.2473,0.0552,0.3025,0.115137,23.038,-361.764434,-361.757801,-361.756857,-361.795133,7
2165,NC1CCOC1=O,3.2035,52.83,-0.2438,0.0095,0.2533,0.115622,23.572,-361.752301,-361.745829,-361.744885,-361.78268,7
2166,OC1CCCC1=O,2.7236,56.55,-0.2511,-0.0276,0.2234,0.125666,24.687,-345.687671,-345.681103,-345.680159,-345.718144,7
2167,OC1CCNC1=O,3.7646,53.56,-0.2508,0.0249,0.2757,0.115455,23.825,-361.758032,-361.751625,-361.75068,-361.788262,7
2168,OC1CCOC1=N,2.6161,54.34,-0.2693,0.0189,0.2882,0.115102,23.532,-361.73193,-361.725633,-361.724689,-361.762049,7
2169,OC1CCOC1=O,3.2874,49.46,-0.2735,0.001,0.2745,0.102939,22.573,-381.632242,-381.626073,-381.625129,-381.662309,7
2170,OC1CNCC1=O,2.1857,53.0,-0.234,-0.0338,0.2002,0.114535,23.983,-361.721849,-361.715404,-361.71446,-361.752165,7
2171,OC1COCC1=O,0.9271,49.82,-0.2592,-0.0409,0.2183,0.101658,23.1,-381.59931,-381.592966,-381.592022,-381.629578,7
2172,CC1CCCC1C,0.1274,73.43,-0.2965,0.0785,0.375,0.196419,29.683,-275.010289,-275.002547,-275.001603,-275.042396,7
2173,CC1CCCC1O,1.3559,66.53,-0.2603,0.0684,0.3287,0.172695,28.595,-310.938583,-310.930911,-310.929967,-310.970575,7
2174,CC1CCOC1C,1.3727,66.68,-0.242,0.0788,0.3208,0.172358,28.162,-310.935212,-310.927583,-310.926639,-310.967122,7
2175,CC1COCC1C,1.5735,66.26,-0.2442,0.0755,0.3197,0.172695,27.987,-310.929561,-310.922046,-310.921102,-310.961572,7
2176,CC1COCC1O,1.6936,59.79,-0.2408,0.0672,0.308,0.148723,26.966,-346.856604,-346.849193,-346.848249,-346.887988,7
2177,CC1OCCC1O,2.6327,60.09,-0.2374,0.0646,0.302,0.148667,27.0,-346.86045,-346.853109,-346.852165,-346.891775,7
2178,CC1OCOC1C,1.314,59.91,-0.2495,0.0859,0.3354,0.148462,26.546,-346.862839,-346.855561,-346.854617,-346.894191,7
2179,OC1CCCC1O,0.7072,59.22,-0.252,0.0647,0.3167,0.149853,26.8,-346.865438,-346.858287,-346.857343,-346.896859,7
2180,OC1COCC1O,1.593,52.27,-0.2502,0.0524,0.3026,0.125991,25.095,-382.782251,-382.775391,-382.774446,-382.813451,7
2181,CC1C(O)CC1=O,3.3227,57.61,-0.2386,-0.0168,0.2218,0.123285,26.825,-345.660459,-345.653031,-345.652087,-345.691978,7
2182,CC1CC(=O)C1C,2.803,64.22,-0.2358,-0.0148,0.221,0.147105,27.943,-309.736479,-309.728874,-309.72793,-309.768068,7
2183,CC1CC(=O)C1O,2.1808,57.04,-0.25,-0.0271,0.2229,0.123459,26.758,-345.659998,-345.652546,-345.651602,-345.691388,7
2184,CC1CC(=O)N1C,3.7929,62.62,-0.2392,0.0405,0.2797,0.136329,26.818,-325.808754,-325.801157,-325.800213,-325.840453,7
2185,CC1N(C)CC1=O,2.5704,62.21,-0.2291,-0.0213,0.2078,0.134884,27.143,-325.771459,-325.763875,-325.762931,-325.802997,7
2186,CC1NC(=O)C1C,3.7455,61.29,-0.2416,0.039,0.2807,0.136275,27.378,-325.809558,-325.801964,-325.80102,-325.841179,7
2187,CC1NC(=O)C1O,2.7306,54.2,-0.2494,0.0209,0.2703,0.112759,26.068,-361.731388,-361.724011,-361.723067,-361.762805,7
2188,CC1OC(=N)C1C,2.7873,61.81,-0.2579,0.0309,0.2888,0.136421,26.797,-325.788368,-325.781013,-325.780069,-325.819646,7
2189,CC1OC(=N)C1N,1.6311,58.28,-0.2475,0.0213,0.2688,0.125617,26.422,-341.831947,-341.824619,-341.823675,-341.863249,7
2190,CC1OC(=N)C1O,1.3941,54.81,-0.27,0.0136,0.2836,0.112651,25.653,-361.710525,-361.703268,-361.702324,-361.741886,7
2191,CC1OC(=O)C1C,4.1896,56.78,-0.2678,0.0133,0.281,0.124405,25.78,-345.693035,-345.685824,-345.68488,-345.724222,7
2192,CC1OC(=O)C1N,3.1797,53.3,-0.246,0.0039,0.2499,0.113596,25.429,-361.735863,-361.728698,-361.727754,-361.767029,7
2193,CC1OC(=O)C1O,2.9275,49.93,-0.2659,-0.003,0.2629,0.100613,24.633,-381.612946,-381.605844,-381.6049,-381.6442,7
2194,OC1CC(=O)C1O,4.0868,50.32,-0.2346,-0.0261,0.2084,0.100182,25.294,-381.582831,-381.575897,-381.574953,-381.613596,7
2195,CC1CC(C)C1=O,2.6203,64.71,-0.2335,-0.0142,0.2193,0.146976,28.041,-309.739069,-309.731252,-309.730308,-309.771021,7
2196,CC1CC(O)C1=O,2.2941,57.51,-0.2475,-0.0259,0.2217,0.123533,26.779,-345.66052,-345.652979,-345.652035,-345.692086,7
2197,CC1CN(C)C1=O,3.4935,62.9,-0.24,0.0387,0.2787,0.136523,26.697,-325.806369,-325.798669,-325.797725,-325.83824,7
2198,CC1NC(C)C1=O,2.5618,61.64,-0.241,-0.0222,0.2188,0.135525,27.383,-325.779568,-325.771919,-325.770975,-325.811299,7
2199,CC1OC(C)C1=O,0.9851,57.86,-0.2511,-0.0299,0.2213,0.122875,26.476,-345.661657,-345.654119,-345.653175,-345.693378,7
2200,CN1CC(O)C1=O,2.586,55.65,-0.244,0.0238,0.2678,0.112938,25.479,-361.726166,-361.718687,-361.717743,-361.757895,7
2201,OC1CC(O)C1=O,1.0151,50.46,-0.2582,-0.0386,0.2196,0.100187,25.358,-381.581478,-381.574371,-381.573427,-381.612486,7
2202,CC1C(O)CC1O,2.6126,59.99,-0.2464,0.0678,0.3141,0.14727,29.144,-346.837271,-346.829376,-346.828432,-346.868855,7
2203,CC1CC(C)C1C,0.1391,74.19,-0.2775,0.08,0.3575,0.194624,31.376,-274.987123,-274.978912,-274.977968,-275.018819,7
2204,CC1CC(C)C1O,1.4024,66.36,-0.2489,0.0614,0.3103,0.171064,30.163,-310.912788,-310.904742,-310.903798,-310.944517,7
2205,CC1CC(O)C1C,1.3159,67.05,-0.251,0.0742,0.3251,0.170964,30.263,-310.912796,-310.904739,-310.903794,-310.944433,7
2206,CC1CC(O)C1O,1.1573,59.9,-0.2467,0.0564,0.3031,0.14793,28.492,-346.841762,-346.834126,-346.833182,-346.873175,7
2207,CC1OC(C)C1C,1.6289,67.15,-0.2377,0.0821,0.3199,0.170548,29.831,-310.915918,-310.907806,-310.906862,-310.948151,7
2208,CC1OC(C)C1O,0.2336,60.12,-0.2487,0.0547,0.3035,0.146997,28.584,-346.841836,-346.833931,-346.832986,-346.87414,7
2209,OC1CC(O)C1O,2.9727,52.36,-0.2465,0.0533,0.2998,0.124777,26.684,-382.768883,-382.761817,-382.760873,-382.799769,7
2210,CC12CCC1CC2,0.1272,70.47,-0.2572,0.0843,0.3415,0.172445,27.046,-273.765811,-273.758822,-273.757877,-273.797156,7
2211,CC12CCC1CO2,1.6443,63.48,-0.2366,0.0782,0.3148,0.148616,25.472,-309.692577,-309.685927,-309.684983,-309.722913,7
2212,CC12CCC1OC2,1.8333,63.45,-0.2382,0.0719,0.3101,0.148765,25.334,-309.688639,-309.68199,-309.681046,-309.719025,7
2213,CC12COC1CO2,1.4973,56.51,-0.2441,0.0603,0.3044,0.124807,23.778,-345.612257,-345.605915,-345.604971,-345.64222,7
2214,OC12CCC1CC2,1.2177,63.23,-0.2444,0.0766,0.321,0.148619,26.073,-309.692095,-309.685244,-309.684299,-309.723696,7
2215,OC12CCC1OC2,2.4157,56.28,-0.2405,0.0584,0.2989,0.124815,24.414,-345.612787,-345.606231,-345.605287,-345.643243,7
2216,CC12CCC1C2O,1.2943,64.16,-0.2392,0.0778,0.317,0.148316,27.207,-309.68974,-309.682658,-309.681713,-309.720174,7
2217,CC12COC1C2O,1.8343,56.46,-0.2338,0.059,0.2928,0.124551,25.297,-345.603646,-345.596955,-345.596011,-345.633826,7
2218,CC12OCC1C2O,1.7993,56.63,-0.233,0.0665,0.2995,0.124552,25.337,-345.60818,-345.601516,-345.600572,-345.638285,7
2219,CC1C2CCC12C,0.2271,71.45,-0.2394,0.0916,0.331,0.171811,28.482,-273.76442,-273.757051,-273.756107,-273.795136,7
2220,CC1C2CCC12O,1.252,63.9,-0.2432,0.0822,0.3255,0.148127,27.409,-309.687405,-309.680274,-309.67933,-309.717929,7
2221,CC1C2COC12C,1.5474,64.28,-0.2277,0.0832,0.3109,0.147728,26.959,-309.684108,-309.676964,-309.676019,-309.714703,7
2222,CC1C2OCC12C,1.7883,64.1,-0.2284,0.0799,0.3083,0.147788,26.876,-309.67984,-309.672685,-309.67174,-309.710496,7
2223,CC1C2OCC12O,1.1593,56.82,-0.2254,0.0633,0.2887,0.124238,25.599,-345.601318,-345.59458,-345.593635,-345.631523,7
2224,OC1C2CCC12O,1.1851,56.7,-0.2425,0.0728,0.3153,0.124619,26.109,-345.61258,-345.605747,-345.604803,-345.642809,7
2225,OC1C2OCC12O,1.1029,49.09,-0.2346,0.0545,0.2891,0.100897,24.164,-381.524347,-381.517963,-381.517019,-381.554215,7
2226,CC12CC1C=CC2,0.2494,68.57,-0.2226,0.0252,0.2478,0.149559,25.381,-272.587059,-272.580724,-272.57978,-272.616667,7
2227,CC12CC1N=CO2,1.8088,56.61,-0.2423,0.018,0.2603,0.114432,22.673,-324.57756,-324.571657,-324.570713,-324.606914,7
2228,CC12CC=CC1N2,1.5596,64.71,-0.2247,0.0093,0.2339,0.138352,24.518,-288.630839,-288.624648,-288.623704,-288.660359,7
2229,CC12CC=CC1O2,1.8302,60.89,-0.2424,0.0043,0.2467,0.125301,23.988,-308.513124,-308.506978,-308.506034,-308.542643,7
2230,OC12CC1C=CC2,1.3468,61.35,-0.2267,0.0207,0.2474,0.125898,24.263,-308.509272,-308.503236,-308.502292,-308.538578,7
2231,CC12CC1CC=C2,0.1828,68.85,-0.223,0.0254,0.2484,0.149586,25.428,-272.587161,-272.5808,-272.579856,-272.616798,7
2232,CC12CC1OC=N2,1.4069,56.62,-0.2433,0.0173,0.2607,0.114403,22.709,-324.57608,-324.570177,-324.569233,-324.605432,7
2233,CC12NC1CC=C2,1.5904,65.25,-0.2264,0.0198,0.2462,0.138177,24.617,-288.627505,-288.621297,-288.620353,-288.657028,7
2234,CC12OC1CC=C2,1.8071,61.24,-0.2417,0.0064,0.2481,0.125258,24.013,-308.513516,-308.507357,-308.506413,-308.543051,7
2235,OC12CC1CC=C2,1.2709,61.33,-0.2276,0.0209,0.2485,0.125817,24.352,-308.508824,-308.502727,-308.501783,-308.538206,7
2236,CC12CC1CCC2,0.1615,70.51,-0.2527,0.0893,0.342,0.173815,26.781,-273.796695,-273.790045,-273.789101,-273.826619,7
2237,CC12CC1CCO2,1.2516,63.42,-0.2241,0.0887,0.3127,0.149442,25.465,-309.715058,-309.708558,-309.707614,-309.744945,7
2238,CC12CC1COC2,1.6121,63.62,-0.2473,0.0928,0.3401,0.14979,25.142,-309.716094,-309.709648,-309.708704,-309.745933,7
2239,CC12CC1OCC2,1.4675,63.16,-0.2238,0.0895,0.3134,0.14951,25.415,-309.711468,-309.70496,-309.704016,-309.741379,7
2240,CC12CC1OCO2,1.1156,56.16,-0.2269,0.0924,0.3193,0.125137,24.05,-345.632414,-345.626092,-345.625148,-345.662221,7
2241,CC12CCCC1O2,1.7965,63.26,-0.2513,0.093,0.3443,0.149407,25.462,-309.728265,-309.721728,-309.720784,-309.758217,7
2242,CC12COCC1N2,1.274,59.95,-0.2445,0.0925,0.337,0.138519,24.246,-325.760797,-325.754485,-325.753541,-325.790579,7
2243,CC12COCC1O2,2.4278,56.55,-0.2523,0.0931,0.3454,0.125231,23.819,-345.641862,-345.635507,-345.634563,-345.671779,7
2244,OC12CC1CCC2,1.2444,63.15,-0.2494,0.0836,0.3331,0.150087,25.709,-309.719641,-309.713259,-309.712315,-309.749314,7
2245,OC12CC1COC2,1.3819,56.33,-0.2514,0.0725,0.3239,0.126063,24.068,-345.637174,-345.631008,-345.630064,-345.666737,7
2246,OC12CC1OCC2,2.3383,55.94,-0.2266,0.0755,0.302,0.125807,24.294,-345.633122,-345.62692,-345.625976,-345.662734,7
2247,CC12CC1CC2=O,3.1281,61.82,-0.237,-0.0047,0.2322,0.124635,24.921,-308.51707,-308.510408,-308.509464,-308.547438,7
2248,CC12CC1NC2=O,3.5669,57.93,-0.242,0.0113,0.2532,0.113773,24.032,-324.574476,-324.568064,-324.56712,-324.604501,7
2249,CC12CC1OC2=N,2.6062,58.81,-0.2582,0.0219,0.2801,0.113308,24.01,-324.551244,-324.544847,-324.543903,-324.581267,7
2250,CC12CC1OC2=O,4.1997,53.67,-0.2735,0.0032,0.2767,0.101287,22.984,-344.454717,-344.448462,-344.447517,-344.484701,7
2251,CC12CN1CC2=O,2.1085,58.4,-0.2437,-0.0201,0.2236,0.112905,24.025,-324.554067,-324.547542,-324.546597,-324.584366,7
2252,CC12NC1CC2=O,3.6385,58.29,-0.2347,-0.0135,0.2212,0.112946,24.295,-324.551643,-324.545092,-324.544148,-324.581913,7
2253,CC12OC1CC2=O,2.7448,54.44,-0.2423,-0.0253,0.217,0.10012,23.608,-344.434906,-344.428428,-344.427484,-344.465167,7
2254,NC12CC1OC2=N,1.5596,55.26,-0.2443,0.0186,0.2629,0.102641,23.52,-340.59595,-340.58981,-340.588866,-340.625606,7
2255,NC12CC1OC2=O,3.3424,50.13,-0.2483,0.0,0.2484,0.090612,22.522,-360.499088,-360.493101,-360.492157,-360.528675,7
2256,OC12CC1CC2=O,3.1289,54.68,-0.2363,-0.0111,0.2253,0.100868,23.807,-344.4365,-344.430125,-344.429181,-344.466541,7
2257,OC12CC1NC2=O,3.469,50.79,-0.2401,0.0034,0.2435,0.090112,22.845,-360.492675,-360.486607,-360.485663,-360.522299,7
2258,OC12CC1OC2=N,2.2974,51.78,-0.2623,0.0144,0.2767,0.089574,22.847,-360.469291,-360.463236,-360.462292,-360.498908,7
2259,OC12CC1OC2=O,4.028,46.69,-0.2686,-0.0049,0.2637,0.077607,21.781,-380.372151,-380.366276,-380.365332,-380.401668,7
2260,CC12CC1CC2O,1.316,64.22,-0.2446,0.0773,0.3219,0.148163,27.28,-309.691634,-309.684511,-309.683567,-309.722219,7
2261,CC12CN1CC2O,1.752,60.53,-0.23,0.0648,0.2949,0.136497,26.439,-325.730097,-325.723075,-325.72213,-325.76065,7
2262,CC12NC1CC2O,2.7166,60.45,-0.2323,0.0745,0.3068,0.137289,26.012,-325.735821,-325.729084,-325.72814,-325.766048,7
2263,CC12OC1CC2O,1.987,56.66,-0.2469,0.0838,0.3307,0.124287,25.463,-345.620113,-345.613398,-345.612454,-345.650387,7
2264,CC1CC2CC12C,0.3243,71.11,-0.2419,0.0882,0.3301,0.171696,28.518,-273.765782,-273.758453,-273.757509,-273.796444,7
2265,CC1CC2CC12O,1.1359,63.73,-0.2444,0.0808,0.3251,0.14786,27.502,-309.68896,-309.681821,-309.680877,-309.719504,7
2266,CC1CC2OC12C,1.8257,63.91,-0.2434,0.0891,0.3325,0.147348,27.144,-309.693471,-309.686309,-309.685365,-309.724089,7
2267,CC1OC2CC12C,1.7765,63.93,-0.2273,0.0827,0.3101,0.147355,27.155,-309.684472,-309.677318,-309.676374,-309.715074,7
2268,CC1OC2CC12O,2.2121,56.74,-0.2286,0.0726,0.3012,0.123708,26.014,-345.605635,-345.598793,-345.597849,-345.635909,7
2269,OC1CC2CC12O,1.0064,56.83,-0.2515,0.0761,0.3276,0.124498,26.148,-345.614707,-345.607894,-345.60695,-345.644966,7
2270,C#CCC1CCC1,0.716,69.83,-0.2565,0.0559,0.3124,0.147949,27.472,-272.541597,-272.5342,-272.533256,-272.573214,7
2271,C#CCC1CCO1,2.155,62.91,-0.2445,0.0503,0.2948,0.124041,25.776,-308.462923,-308.455681,-308.454737,-308.494682,7
2272,C#CCC1COC1,1.4936,62.1,-0.2477,0.0462,0.2939,0.124159,25.587,-308.459001,-308.451696,-308.450752,-308.491322,7
2273,C1CC(C1)CC#N,4.0444,64.85,-0.3057,0.0351,0.3408,0.137855,25.316,-288.650589,-288.643582,-288.642638,-288.682013,7
2274,N#CCC1CCO1,5.4171,57.89,-0.2643,0.0283,0.2926,0.113875,23.646,-324.570872,-324.564007,-324.563063,-324.602488,7
2275,C1C(CO1)CC#N,3.0877,57.21,-0.262,0.0244,0.2864,0.113988,23.473,-324.566568,-324.559673,-324.558729,-324.59848,7
2276,C1CN(C1)CC#N,4.3603,62.09,-0.2384,0.0225,0.261,0.126011,24.292,-304.681903,-304.675041,-304.674096,-304.71314,7
2277,N=COC1COC1,3.1311,56.58,-0.2589,0.018,0.2769,0.113054,23.643,-361.677945,-361.670887,-361.669942,-361.711017,7
2278,C1CC(C1)CC=O,2.7493,65.2,-0.2467,-0.0193,0.2274,0.147861,26.246,-309.719124,-309.711718,-309.710774,-309.751541,7
2279,O=CCC1CCO1,3.6035,57.95,-0.2459,-0.0229,0.223,0.124044,24.586,-345.641113,-345.633819,-345.632875,-345.673766,7
2280,C1C(CO1)CC=O,0.9463,57.62,-0.2536,-0.0297,0.2239,0.124043,24.457,-345.635068,-345.627732,-345.626788,-345.668001,7
2281,C1CN(C1)CC=O,2.9381,62.21,-0.2278,-0.0238,0.204,0.136017,25.312,-325.754109,-325.74684,-325.745896,-325.786187,7
2282,C1CC(C1)NC=O,3.6685,62.99,-0.2488,0.0311,0.2799,0.13786,25.411,-325.794522,-325.78744,-325.786496,-325.826354,7
2283,C1C(CO1)NC=O,2.7698,55.39,-0.2564,0.0197,0.2761,0.113895,23.656,-361.710299,-361.703355,-361.702411,-361.742314,7
2284,C1CC(C1)OC=O,4.0416,59.34,-0.2763,0.0101,0.2864,0.124876,24.367,-345.667357,-345.660396,-345.659452,-345.69918,7
2285,C1C(CO1)OC=O,2.762,51.86,-0.2659,-0.0022,0.2637,0.100926,22.61,-381.581036,-381.574238,-381.573294,-381.612912,7
2286,CC#CC1CCC1,0.1237,74.04,-0.237,0.0569,0.2939,0.148123,27.582,-272.55325,-272.545345,-272.5444,-272.586593,7
2287,CC#CC1CCO1,1.8317,66.43,-0.2423,0.0294,0.2717,0.124069,25.872,-308.471269,-308.463457,-308.462513,-308.505329,7
2288,CC#CC1COC1,1.9646,65.93,-0.2463,0.0457,0.292,0.124215,25.809,-308.47027,-308.462475,-308.461531,-308.504567,7
2289,CCN=C1CCO1,2.0924,64.71,-0.247,0.0312,0.2782,0.136715,25.875,-325.775071,-325.767648,-325.766704,-325.807533,7
2290,CCCC1CCC1,0.097,75.09,-0.2835,0.0895,0.373,0.195237,30.042,-274.984732,-274.976549,-274.975604,-275.017458,7
2291,CCCC1CCO1,1.5606,68.0,-0.2406,0.0889,0.3295,0.171539,28.291,-310.908555,-310.900574,-310.89963,-310.941315,7
2292,CCCC1COC1,1.9721,67.37,-0.2413,0.0788,0.3201,0.17152,28.185,-310.902795,-310.89474,-310.893796,-310.935993,7
2293,CCOC1CCC1,0.9383,68.71,-0.2429,0.0879,0.3308,0.171288,28.476,-310.906553,-310.898654,-310.89771,-310.939067,7
2294,CCOC1COC1,2.2394,61.2,-0.2459,0.072,0.318,0.147341,26.717,-346.822424,-346.81463,-346.813686,-346.855315,7
2295,COCC1CCC1,0.9237,68.69,-0.25,0.0911,0.3411,0.171553,28.213,-310.897684,-310.889761,-310.888817,-310.930214,7
2296,COCC1CCO1,1.3299,60.99,-0.2453,0.0755,0.3208,0.147704,26.535,-346.819305,-346.8115,-346.810556,-346.852203,7
2297,COCC1COC1,2.0907,61.01,-0.2439,0.0828,0.3267,0.147771,26.379,-346.815715,-346.80792,-346.806976,-346.848672,7
2298,C1CC(C1)CCO,1.3777,67.82,-0.2615,0.0808,0.3423,0.171885,28.752,-310.904631,-310.896679,-310.895734,-310.937138,7
2299,OCCC1CCO1,0.9669,60.68,-0.244,0.0787,0.3227,0.148088,27.053,-346.828378,-346.820584,-346.81964,-346.861042,7
2300,C1C(CO1)CCO,2.3887,60.22,-0.2435,0.0742,0.3178,0.148082,26.923,-346.82246,-346.814622,-346.813678,-346.855436,7
2301,CC#CC1CC1C,0.1951,74.15,-0.2247,0.0573,0.282,0.146878,29.255,-272.554773,-272.546341,-272.545397,-272.588942,7
2302,CC#CC1CC1O,1.6611,66.9,-0.2381,0.0438,0.2819,0.123054,28.098,-308.477155,-308.468994,-308.46805,-308.51031,7
2303,CC#CC1CN1C,1.5456,70.96,-0.219,0.0421,0.2611,0.135116,28.223,-288.585212,-288.576965,-288.576021,-288.619117,7
2304,CC#CC1NC1C,1.2623,70.74,-0.2317,0.0455,0.2773,0.135527,28.373,-288.594527,-288.586261,-288.585317,-288.628359,7
2305,CC#CC1OC1C,2.0672,66.81,-0.244,0.0303,0.2743,0.122629,27.66,-308.477915,-308.469717,-308.468773,-308.511896,7
2306,CC1CC1CC#C,0.8682,70.14,-0.2552,0.0586,0.3138,0.146815,29.187,-272.539058,-272.531105,-272.530161,-272.571238,7
2307,CC1CC1CC#N,4.2444,65.09,-0.2898,0.0384,0.3283,0.136654,27.03,-288.648208,-288.640648,-288.639704,-288.680203,7
2308,CC1CN1CC#C,0.9913,66.1,-0.227,0.0397,0.2667,0.135012,28.244,-288.570006,-288.562278,-288.561334,-288.601616,7
2309,CC1CN1CC#N,4.8145,62.11,-0.2502,0.0265,0.2767,0.124571,26.16,-304.677606,-304.67017,-304.669226,-304.709518,7
2310,CC1NC1CC#C,1.735,66.96,-0.2443,0.0584,0.3027,0.13545,28.362,-288.582662,-288.574811,-288.573867,-288.61485,7
2311,CC1NC1CC#N,4.6702,61.94,-0.2641,0.0376,0.3017,0.125251,26.22,-304.691526,-304.684063,-304.683119,-304.723547,7
2312,CC1OC1CC#C,2.0811,63.31,-0.259,0.0516,0.3105,0.122572,27.627,-308.465445,-308.457676,-308.456732,-308.497663,7
2313,CC1OC1CC#N,5.0918,58.32,-0.2825,0.0296,0.3121,0.112342,25.512,-324.572987,-324.565602,-324.564658,-324.605037,7
2314,CN1CC1CC#C,1.2415,66.36,-0.2271,0.0507,0.2777,0.13508,28.123,-288.570364,-288.562639,-288.561695,-288.60223,7
2315,CN1CC1CC#N,4.0632,61.48,-0.2423,0.0294,0.2717,0.124856,26.012,-304.67834,-304.670998,-304.670054,-304.710047,7
2316,OC1CC1CC#C,1.77,62.7,-0.2529,0.0614,0.3143,0.123298,27.85,-308.462196,-308.454596,-308.453652,-308.494034,7
2317,OC1CC1CC#N,4.5785,57.76,-0.276,0.0414,0.3174,0.113112,25.682,-324.571682,-324.564481,-324.563536,-324.603339,7
2318,CC1CC1CC=O,2.9462,65.59,-0.2438,-0.0181,0.2258,0.146821,27.944,-309.71775,-309.709804,-309.70886,-309.750545,7
2319,CC1CC1NC=O,3.456,61.53,-0.246,0.0276,0.2736,0.136567,27.078,-325.790442,-325.782829,-325.781885,-325.822514,7
2320,CC1CC1OC=O,3.8932,58.56,-0.2743,0.0028,0.2771,0.123587,26.065,-345.661705,-345.65419,-345.653246,-345.69383,7
2321,CC1CN1CC=O,3.0117,61.99,-0.2392,-0.0224,0.2168,0.134679,27.126,-325.75097,-325.743159,-325.742215,-325.783639,7
2322,CC1NC1CC=O,3.2446,62.31,-0.2396,-0.0187,0.2209,0.135416,27.143,-325.761605,-325.75375,-325.752806,-325.794518,7
2323,CC1OC1CC=O,3.1647,58.59,-0.251,-0.0259,0.2251,0.122543,26.425,-345.644179,-345.636418,-345.635474,-345.67703,7
2324,CN1CC1CC=O,2.3417,61.64,-0.2324,-0.0248,0.2076,0.13482,27.013,-325.7484,-325.740616,-325.739672,-325.78113,7
2325,OC1CC1CC=O,3.195,57.96,-0.2436,-0.0163,0.2274,0.123081,26.687,-345.640072,-345.632412,-345.631468,-345.672881,7
2326,OC1CC1NC=O,4.3587,55.96,-0.2369,0.0338,0.2706,0.113016,25.736,-361.713179,-361.70594,-361.704996,-361.744995,7
2327,OC1CC1OC=N,2.6952,55.88,-0.2443,0.0132,0.2575,0.112139,25.766,-361.678341,-361.671016,-361.670071,-361.710355,7
2328,OC1CC1OC=O,3.5919,51.05,-0.2591,0.0002,0.2593,0.099784,24.924,-381.580675,-381.573465,-381.572521,-381.612402,7
2329,CC1CC1CCO,1.3012,67.96,-0.2608,0.0816,0.3424,0.170792,30.46,-310.903589,-310.895083,-310.894138,-310.936654,7
2330,CC1CN1CCO,1.9839,64.6,-0.2281,0.0871,0.3152,0.159357,29.17,-326.940002,-326.931886,-326.930942,-326.972857,7
2331,CC1NC1CCO,1.9442,64.73,-0.2433,0.0771,0.3205,0.159507,29.614,-326.947461,-326.939074,-326.938129,-326.980538,7
2332,CC1OC1CCO,0.842,61.09,-0.2601,0.0787,0.3388,0.146736,28.844,-346.831382,-346.823115,-346.822171,-346.864342,7
2333,CCCC1CC1C,0.0937,75.23,-0.2615,0.0923,0.3538,0.194161,31.74,-274.983383,-274.974653,-274.973709,-275.016651,7
2334,CCCC1CC1O,1.335,68.03,-0.2516,0.0821,0.3337,0.170647,30.426,-310.906004,-310.897632,-310.896688,-310.938859,7
2335,CCCC1CN1C,1.2192,71.85,-0.2198,0.0846,0.3043,0.182492,30.688,-291.01475,-291.006271,-291.005326,-291.047664,7
2336,CCCC1OC1C,1.6906,68.37,-0.2566,0.0946,0.3511,0.170159,30.111,-310.911406,-310.902926,-310.901982,-310.944548,7
2337,CCCN1CC1C,1.1213,72.2,-0.2195,0.0912,0.3107,0.182356,30.791,-291.017966,-291.00942,-291.008476,-291.050972,7
2338,CCOC1CC1C,0.9115,68.75,-0.24,0.093,0.3331,0.170037,30.171,-310.902708,-310.894273,-310.893329,-310.935642,7
2339,CCOC1CC1O,1.7566,61.15,-0.2277,0.0739,0.3016,0.146713,28.659,-346.823312,-346.815373,-346.814428,-346.855689,7
2340,CN1CC1CCO,0.8187,64.67,-0.2226,0.0765,0.2991,0.159134,29.392,-326.934805,-326.926564,-326.92562,-326.967473,7
2341,COCC1CC1C,1.0291,68.88,-0.248,0.0899,0.3379,0.170466,29.904,-310.895432,-310.886982,-310.886038,-310.92845,7
2342,COCC1CC1O,1.1033,61.59,-0.2444,0.0793,0.3236,0.146899,28.62,-346.818246,-346.810113,-346.809169,-346.850984,7
2343,COCC1CN1C,2.1194,65.49,-0.2241,0.0811,0.3053,0.158583,28.914,-326.927446,-326.919156,-326.918212,-326.960364,7
2344,COCC1NC1C,1.4088,65.55,-0.2448,0.0801,0.325,0.159133,29.072,-326.938562,-326.930243,-326.929299,-326.971516,7
2345,COCC1OC1C,2.5403,61.84,-0.2544,0.0852,0.3396,0.146178,28.388,-346.82147,-346.813216,-346.812271,-346.854434,7
2346,OCCC1CC1O,2.4056,60.78,-0.2536,0.0806,0.3342,0.147245,29.156,-346.825923,-346.81777,-346.816826,-346.858577,7
2347,CC(=O)C1CCC1,2.635,64.78,-0.2389,-0.0093,0.2295,0.147702,27.004,-309.732528,-309.724906,-309.723961,-309.765172,7
2348,CC(=O)C1CCO1,1.6335,57.03,-0.2348,-0.0169,0.2179,0.1235,25.441,-345.652182,-345.644682,-345.643738,-345.685298,7
2349,CC(=O)C1COC1,3.3177,57.18,-0.2512,-0.0209,0.2302,0.123857,25.18,-345.648463,-345.641029,-345.640085,-345.681076,7
2350,CC(=O)N1CCC1,3.9351,62.5,-0.2323,0.0351,0.2674,0.136464,26.077,-325.797397,-325.789614,-325.78867,-325.830741,7
2351,C1CC(C1)C(=O)N,3.4019,61.32,-0.2421,0.0292,0.2713,0.137487,26.655,-325.804528,-325.796982,-325.796038,-325.837212,7
2352,NC(=O)C1CCO1,2.7872,53.24,-0.2354,0.0295,0.2649,0.114083,24.596,-361.727678,-361.720703,-361.719759,-361.759301,7
2353,C1C(CO1)C(=O)N,4.5659,53.78,-0.2458,0.0172,0.263,0.113726,24.832,-361.720579,-361.713254,-361.712309,-361.753364,7
2354,C1CN(C1)C(=O)N,3.6859,58.21,-0.2335,0.056,0.2894,0.126756,25.235,-341.859618,-341.852585,-341.851641,-341.890833,7
2355,[O-]C(=O)C1CC[NH2+]1,5.1729,53.37,-0.2485,0.0153,0.2639,0.115284,23.01,-361.727711,-361.721315,-361.720371,-361.758479,7
2356,[O-]C(=O)C1C[NH2+]C1,5.5228,53.35,-0.2563,0.0182,0.2745,0.115736,22.655,-361.722327,-361.716201,-361.715257,-361.752426,7
2357,CC(C)C1CCC1,0.0088,74.52,-0.2829,0.0856,0.3685,0.194943,30.648,-274.98588,-274.977749,-274.976805,-275.017903,7
2358,CC(C)C1CCO1,1.5783,66.96,-0.2407,0.0792,0.3199,0.171134,28.908,-310.908354,-310.900365,-310.899421,-310.940715,7
2359,CC(C)C1COC1,1.9323,66.86,-0.2416,0.071,0.3126,0.171008,28.895,-310.904086,-310.896046,-310.895102,-310.936527,7
2360,CC(O)C1CCC1,1.3258,67.63,-0.2609,0.0762,0.3371,0.171308,29.499,-310.910909,-310.90298,-310.902035,-310.942851,7
2361,CC(O)C1CCO1,1.5499,59.99,-0.2519,0.0719,0.3238,0.14811,27.265,-346.838279,-346.830803,-346.829859,-346.869919,7
2362,CC(O)C1COC1,2.5319,60.01,-0.2417,0.0647,0.3064,0.147529,27.652,-346.829131,-346.82134,-346.820396,-346.861508,7
2363,CC(C)C1CC1C,0.115,74.63,-0.2631,0.0867,0.3498,0.193625,32.44,-274.984614,-274.975884,-274.97494,-275.017256,7
2364,CC(C)C1CC1O,1.3865,67.58,-0.2526,0.0793,0.3319,0.170177,31.093,-310.90781,-310.899443,-310.898498,-310.940099,7
2365,CC(C)C1CN1C,1.2522,71.47,-0.2198,0.0839,0.3037,0.182019,31.368,-291.015785,-291.007291,-291.006347,-291.048101,7
2366,CC(C)C1OC1C,1.758,67.63,-0.2563,0.0865,0.3428,0.169584,30.848,-310.912792,-310.904256,-310.903312,-310.9455,7
2367,CC(C)N1CC1C,1.1577,71.81,-0.2199,0.0852,0.3051,0.181779,31.53,-291.021228,-291.012742,-291.011798,-291.053457,7
2368,CC(O)C1CC1C,1.4171,67.57,-0.2554,0.0773,0.3327,0.170086,31.284,-310.909942,-310.901388,-310.900444,-310.942581,7
2369,CC(O)C1CC1O,2.7316,60.2,-0.2538,0.0726,0.3263,0.146991,29.739,-346.829378,-346.821353,-346.820409,-346.861558,7
2370,CC(O)C1CN1C,1.3809,64.5,-0.2248,0.0729,0.2977,0.158422,30.215,-326.941251,-326.932945,-326.932001,-326.973478,7
2371,CC(O)C1NC1C,2.2061,64.28,-0.2434,0.073,0.3164,0.158722,30.473,-326.952955,-326.944489,-326.943545,-326.985786,7
2372,CC(O)C1OC1C,1.0408,60.63,-0.2563,0.0709,0.3272,0.145911,29.728,-346.836177,-346.827815,-346.826871,-346.86897,7
2373,CC(=O)C1CC1O,3.2276,58.7,-0.2418,-0.0222,0.2196,0.123643,26.572,-345.663783,-345.656536,-345.655591,-345.695086,7
2374,CC1CC1C(C)=O,2.5973,65.59,-0.2399,-0.0096,0.2303,0.146894,28.531,-309.736982,-309.729082,-309.728138,-309.769021,7
2375,CC1CC1C(N)=O,3.3467,61.84,-0.2437,0.0297,0.2734,0.136667,28.182,-325.807685,-325.799975,-325.799031,-325.83934,7
2376,CC1CN1C(C)=O,3.211,62.11,-0.2409,0.0147,0.2556,0.135121,27.646,-325.785959,-325.778053,-325.777109,-325.81818,7
2377,CC1CN1C(N)=O,3.2097,58.11,-0.2434,0.0445,0.2879,0.125231,26.881,-341.851538,-341.844167,-341.843223,-341.882845,7
2378,CC1NC1C(C)=O,3.8353,62.24,-0.2386,-0.0158,0.2228,0.135276,27.773,-325.773014,-325.765199,-325.764255,-325.805121,7
2379,CC1NC1C(N)=O,4.6502,58.57,-0.2408,0.0232,0.264,0.124823,27.554,-341.843824,-341.835988,-341.835044,-341.876168,7
2380,CC1OC1C(C)=O,3.3936,58.4,-0.2495,-0.0278,0.2217,0.12236,27.05,-345.655509,-345.647763,-345.646819,-345.687575,7
2381,CC1OC1C(N)=O,2.5222,53.93,-0.2483,0.0147,0.263,0.112699,26.351,-361.731511,-361.724219,-361.723275,-361.762752,7
2382,CN1CC1C(C)=O,1.6425,62.84,-0.2272,-0.024,0.2032,0.135081,27.559,-325.764669,-325.756937,-325.755993,-325.796524,7
2383,CN1CC1C(N)=O,2.7156,58.92,-0.2241,0.0152,0.2393,0.124759,27.277,-341.836362,-341.828722,-341.827778,-341.86803,7
2384,NC(=O)C1CC1O,4.414,54.82,-0.2359,0.0182,0.2541,0.113348,26.216,-361.73529,-361.728149,-361.727204,-361.766418,7
2385,[NH3+]C1CC1C([O-])=O,6.4106,54.14,-0.2475,0.0259,0.2734,0.114969,24.43,-361.734668,-361.728151,-361.727206,-361.765081,7
2386,C1CC2(C1)CCC2,0.0187,70.96,-0.2684,0.0879,0.3563,0.173033,26.382,-273.764642,-273.757898,-273.756954,-273.79518,7
2387,C1CC2(C1)CCO2,1.5494,63.79,-0.2371,0.0764,0.3135,0.149237,24.746,-309.693085,-309.686517,-309.685573,-309.723837,7
2388,C1CC2(C1)COC2,1.9344,63.5,-0.2419,0.0687,0.3106,0.149202,24.578,-309.6832,-309.676561,-309.675617,-309.714215,7
2389,C1COC12COC2,2.4446,56.47,-0.2489,0.0618,0.3107,0.125312,23.02,-345.60923,-345.602813,-345.601868,-345.64007,7
2390,C1C2(CO1)COC2,0.0004,56.27,-0.2539,0.0525,0.3064,0.125547,22.707,-345.600825,-345.594416,-345.593472,-345.631769,7
2391,CC1CC11CCC1,0.0893,71.73,-0.2524,0.0941,0.3465,0.171771,28.096,-273.764207,-273.756793,-273.755849,-273.795566,7
2392,CC1CC11CCO1,1.6209,64.52,-0.2205,0.0816,0.3021,0.147904,26.513,-309.686061,-309.678913,-309.677969,-309.717168,7
2393,CC1CC11COC1,1.9371,64.33,-0.2394,0.0717,0.3111,0.148148,26.22,-309.681554,-309.674444,-309.6735,-309.712606,7
2394,CC1NC11COC1,1.9956,60.93,-0.242,0.0611,0.3031,0.136687,25.476,-325.726182,-325.719199,-325.718255,-325.757142,7
2395,CC1OC11CCC1,1.778,64.5,-0.2541,0.0794,0.3335,0.147746,26.578,-309.696507,-309.689415,-309.688471,-309.727433,7
2396,CC1OC11COC1,1.9948,57.22,-0.2527,0.0694,0.3221,0.123915,24.782,-345.611239,-345.604364,-345.60342,-345.642095,7
2397,CN1CC12COC2,1.8567,61.19,-0.2353,0.0687,0.304,0.136413,25.259,-325.715372,-325.708476,-325.707532,-325.746141,7
2398,OC1CC11CCC1,1.2091,64.72,-0.2473,0.0807,0.328,0.148287,26.827,-309.686187,-309.67914,-309.678196,-309.717038,7
2399,OC1CC11CCO1,1.4581,57.47,-0.2244,0.0673,0.2918,0.124295,25.285,-345.606939,-345.600104,-345.59916,-345.637704,7
2400,OC1CC11COC1,3.0469,57.34,-0.2401,0.0712,0.3113,0.124559,24.974,-345.602641,-345.59584,-345.594896,-345.633382,7
2401,CC1C2CC1C2=O,3.1388,61.45,-0.2386,0.0126,0.2511,0.125693,23.78,-308.484017,-308.477824,-308.47688,-308.513806,7
2402,CC1C2NC1C2=O,1.9433,58.63,-0.248,0.002,0.25,0.114119,23.057,-324.520219,-324.514129,-324.513185,-324.54991,7
2403,CC1C2OC1C2=O,2.929,54.56,-0.2583,-0.0126,0.2457,0.100798,22.702,-344.392695,-344.38661,-344.385666,-344.422425,7
2404,CN1C2CC1C2=O,1.9429,58.91,-0.2481,0.0028,0.2509,0.113338,23.203,-324.514429,-324.508287,-324.507343,-324.544176,7
2405,OC1C2CC1C2=O,2.8713,54.0,-0.2409,0.0032,0.2441,0.102194,22.467,-344.409533,-344.403693,-344.402749,-344.438937,7
2406,OC1C2NC1C2=O,1.4526,51.04,-0.249,-0.0145,0.2345,0.090997,21.34,-360.446475,-360.440915,-360.439971,-360.475677,7
2407,OC1C2OC1C2=O,1.4264,47.13,-0.2598,-0.0317,0.2281,0.077569,21.045,-380.316551,-380.310966,-380.310022,-380.345831,7
2408,CC1C2CC1C2C,0.141,72.04,-0.2861,0.106,0.3921,0.172606,27.355,-273.735711,-273.72876,-273.727816,-273.766102,7
2409,CC1C2CC1C2O,1.5909,64.27,-0.2511,0.0733,0.3244,0.148931,26.211,-309.663477,-309.656789,-309.655844,-309.693614,7
2410,CC1C2OC1C2C,1.943,64.56,-0.2343,0.0892,0.3235,0.147868,26.299,-309.651827,-309.645002,-309.644058,-309.682118,7
2411,CC1C2OC1C2O,1.7702,57.27,-0.2388,0.0633,0.3021,0.124389,24.99,-345.578846,-345.572337,-345.571393,-345.608816,7
2412,CN1C2CC1C2O,2.0425,61.78,-0.1989,0.0725,0.2713,0.13655,25.697,-325.684055,-325.677377,-325.676433,-325.714204,7
2413,OC1C2CC1C2O,2.1728,57.06,-0.2502,0.0761,0.3263,0.125628,24.863,-345.591597,-345.585249,-345.584305,-345.621344,7
2414,OC1C2NC1C2O,3.1725,53.66,-0.2506,0.0629,0.3135,0.114538,23.537,-361.630982,-361.625006,-361.624062,-361.660456,7
2415,OC1C2OC1C2O,2.3367,49.73,-0.2539,0.0494,0.3034,0.101437,23.166,-381.506605,-381.50064,-381.499696,-381.536099,7
2416,CC12CC3C1CC23,0.2121,68.53,-0.28,0.106,0.386,0.149302,24.129,-272.514099,-272.508173,-272.507229,-272.543288,7
2417,CC12CC3C1CN23,1.6698,64.89,-0.2257,0.1011,0.3268,0.137479,23.471,-288.547509,-288.541648,-288.540704,-288.576664,7
2418,CC12CC3C1OC23,1.8455,60.63,-0.2297,0.0821,0.3118,0.124987,22.935,-308.427345,-308.421584,-308.42064,-308.456472,7
2419,CC12CN3C1CC23,1.9572,64.67,-0.2267,0.0926,0.3193,0.13753,23.45,-288.545722,-288.539859,-288.538915,-288.574909,7
2420,CC12NC3C1NC23,1.2949,60.96,-0.2222,0.0692,0.2914,0.126476,22.736,-304.583737,-304.578036,-304.577091,-304.612815,7
2421,CC12NC3C1OC23,1.4736,56.94,-0.2351,0.0602,0.2954,0.113398,22.282,-324.460752,-324.455096,-324.454152,-324.489828,7
2422,CC12OC3C1CC23,1.7406,60.59,-0.2274,0.0884,0.3158,0.124878,23.03,-308.430606,-308.424815,-308.42387,-308.459767,7
2423,CC12OC3C1NC23,1.046,57.02,-0.2359,0.0623,0.2982,0.113308,22.346,-324.462733,-324.457057,-324.456113,-324.491824,7
2424,CC12OC3C1OC23,0.5216,53.15,-0.2436,0.0546,0.2982,0.100203,21.871,-344.338878,-344.333257,-344.332312,-344.367958,7
2425,OC12CC3C1CC23,1.3274,60.97,-0.2545,0.0802,0.3347,0.125875,22.903,-308.44089,-308.435265,-308.43432,-308.46981,7
2426,OC12CC3C1OC23,2.8067,53.18,-0.2301,0.07,0.3,0.101368,21.765,-344.350927,-344.345433,-344.344489,-344.379834,7
2427,OC12CN3C1CC23,1.7406,57.49,-0.244,0.0724,0.3163,0.114109,22.175,-324.474954,-324.4694,-324.468456,-324.503856,7
2428,CC12CC3CC1C23,0.2939,67.57,-0.2384,0.1023,0.3407,0.149749,24.285,-272.537685,-272.531719,-272.530775,-272.566905,7
2429,CC12CC3CC1N23,1.6544,63.69,-0.2367,0.0929,0.3297,0.138325,23.365,-288.590006,-288.584129,-288.583185,-288.619206,7
2430,CC12CC3CN1C23,1.6011,63.9,-0.2317,0.0969,0.3286,0.138081,23.414,-288.578155,-288.572298,-288.571354,-288.607328,7
2431,CC12CC3OC1C23,1.8699,59.89,-0.2245,0.0819,0.3064,0.125444,22.938,-308.450468,-308.444698,-308.443754,-308.479605,7
2432,CC12CN3CC1C23,1.8309,63.72,-0.2193,0.0852,0.3045,0.138143,23.403,-288.564752,-288.558908,-288.557964,-288.593906,7
2433,CC12OC3CC1C23,1.6431,60.11,-0.2252,0.0905,0.3157,0.125438,22.953,-308.45482,-308.44905,-308.448106,-308.483947,7
2434,OC12CC3CC1C23,1.1259,59.95,-0.2393,0.0812,0.3205,0.126184,23.1,-308.459279,-308.453652,-308.452708,-308.48816,7
2435,OC12CC3OC1C23,0.8225,52.28,-0.22,0.0698,0.2898,0.101879,21.728,-344.371144,-344.36573,-344.364786,-344.399915,7
2436,OC12CN3CC1C23,2.2337,56.31,-0.2192,0.0704,0.2896,0.114563,22.186,-324.485629,-324.480142,-324.479197,-324.514423,7
2437,C1C2CC1C=CC2,0.2213,67.81,-0.2297,0.0237,0.2535,0.151987,22.802,-272.580839,-272.575444,-272.5745,-272.609505,7
2438,C1C2CC1N=CO2,1.9921,56.02,-0.2483,0.0166,0.2649,0.116975,20.087,-324.568597,-324.563663,-324.562719,-324.596956,7
2439,C1C2CC=CC1O2,1.692,60.22,-0.2333,0.0066,0.2399,0.127757,21.462,-308.500974,-308.49576,-308.494815,-308.529551,7
2440,C1C2CC1CCC2,0.0753,69.67,-0.2736,0.0815,0.3551,0.175932,24.312,-273.787799,-273.781987,-273.781043,-273.816951,7
2441,C1C2CC1COC2,1.3591,63.12,-0.2449,0.0834,0.3284,0.151704,22.743,-309.705971,-309.700363,-309.699418,-309.735032,7
2442,C1C2CC1OCC2,1.418,62.84,-0.2343,0.0847,0.319,0.151737,22.921,-309.704732,-309.699163,-309.698219,-309.733687,7
2443,C1C2CC1OCO2,1.6033,55.75,-0.243,0.0906,0.3336,0.127826,21.358,-345.625747,-345.6205,-345.619556,-345.654418,7
2444,C1C2CCCC1O2,1.6059,62.2,-0.2356,0.0773,0.313,0.151884,22.916,-309.712115,-309.70644,-309.705496,-309.741317,7
2445,C1C2CN1CCO2,0.3056,59.38,-0.2102,0.0806,0.2907,0.140044,22.049,-325.7298,-325.724353,-325.723408,-325.758693,7
2446,C1C2COCC1O2,1.2476,55.89,-0.2339,0.0936,0.3276,0.127717,21.282,-345.629842,-345.624505,-345.62356,-345.658674,7
2447,N=C1CC2CC2O1,2.9826,57.78,-0.2483,0.0256,0.274,0.115352,21.967,-324.581067,-324.575415,-324.574471,-324.610507,7
2448,N=C1OC2CC2O1,4.1001,50.79,-0.2498,0.0512,0.301,0.091371,20.29,-360.506446,-360.501147,-360.500203,-360.53549,7
2449,O=C1CC2CC2C1,2.8244,59.9,-0.2394,-0.016,0.2233,0.126401,22.989,-308.540795,-308.53491,-308.533966,-308.570503,7
2450,O=C1CC2CC2N1,3.6599,56.92,-0.2373,0.0286,0.266,0.115845,22.266,-324.608694,-324.603003,-324.602059,-324.638061,7
2451,O=C1CC2CC2O1,4.1716,52.89,-0.2705,0.0094,0.2799,0.103223,20.989,-344.483775,-344.478315,-344.47737,-344.513008,7
2452,O=C1CC2CN2C1,1.9409,56.47,-0.2303,-0.0255,0.2049,0.114566,22.109,-324.574829,-324.569068,-324.568124,-324.604457,7
2453,O=C1CC2NC2C1,3.9632,56.71,-0.2395,-0.0132,0.2263,0.114987,22.202,-324.58309,-324.577341,-324.576397,-324.612718,7
2454,O=C1CC2OC2C1,2.9125,52.91,-0.249,-0.0218,0.2272,0.10212,21.457,-344.466563,-344.460884,-344.45994,-344.49621,7
2455,O=C1NC2CC2N1,3.9101,53.04,-0.2336,0.0508,0.2843,0.104649,21.826,-340.664551,-340.658986,-340.658041,-340.693637,7
2456,O=C1NC2CC2O1,4.7548,49.47,-0.2547,0.0455,0.3002,0.092029,20.538,-360.540793,-360.535441,-360.534497,-360.569796,7
2457,O=C1OC2CC2O1,4.8999,45.91,-0.2878,0.0351,0.3229,0.079525,19.066,-380.414967,-380.409899,-380.408954,-380.443814,7
2458,CC1=CC2CC2C1,0.2646,69.74,-0.2156,0.0292,0.2447,0.149694,25.267,-272.589883,-272.583485,-272.582541,-272.619709,7
2459,CC1=CC2NC2C1,1.3652,66.24,-0.2221,0.0216,0.2438,0.138302,24.451,-288.628801,-288.622544,-288.6216,-288.658547,7
2460,CC1=CC2OC2C1,2.0403,62.01,-0.2347,0.0075,0.2422,0.125485,23.735,-308.512758,-308.506586,-308.505642,-308.542478,7
2461,CC1=NC2CC2O1,1.1606,57.46,-0.2379,0.0233,0.2611,0.114403,22.616,-324.582035,-324.576063,-324.575119,-324.611635,7
2462,NC1=NC2CC2O1,1.5272,54.01,-0.2181,0.0534,0.2715,0.104048,22.139,-340.637231,-340.631628,-340.630684,-340.666236,7
2463,CC1CC2CC2C1,0.2777,70.15,-0.2578,0.0823,0.3401,0.173753,26.538,-273.789182,-273.782512,-273.781568,-273.819482,7
2464,CC1CC2CC2O1,1.3933,63.51,-0.2331,0.0885,0.3216,0.149431,25.134,-309.711894,-309.70544,-309.704496,-309.742044,7
2465,CC1CC2OC2C1,1.8531,62.67,-0.2547,0.0908,0.3455,0.14988,24.818,-309.720011,-309.713672,-309.712728,-309.749852,7
2466,CC1OC2CC2O1,0.902,56.6,-0.2445,0.0956,0.3401,0.125156,23.679,-345.635513,-345.629316,-345.628372,-345.665367,7
2467,CN1CC2OC2C1,1.1203,59.68,-0.2046,0.0996,0.3042,0.138133,23.878,-325.748658,-325.742382,-325.741438,-325.778585,7
2468,OC1CC2CC2C1,1.4434,62.94,-0.2569,0.0748,0.3318,0.150618,25.05,-309.718089,-309.711866,-309.710922,-309.747687,7
2469,OC1CC2CN2C1,1.4713,59.46,-0.2212,0.0711,0.2923,0.138896,24.159,-325.754267,-325.748166,-325.747222,-325.783787,7
2470,OC1CC2NC2C1,3.2915,59.45,-0.2441,0.0709,0.315,0.139913,23.537,-325.766177,-325.760428,-325.759483,-325.795341,7
2471,OC1CC2OC2C1,2.7737,55.96,-0.2452,0.0777,0.3229,0.125969,23.717,-345.642008,-345.635827,-345.634882,-345.671816,7
2472,N=C1OC2CC1C2,3.0411,58.3,-0.2554,0.0314,0.2868,0.116396,20.776,-324.567893,-324.562755,-324.56181,-324.59659,7
2473,O=C1CC2CC1C2,3.0894,60.44,-0.2321,-0.0038,0.2283,0.127579,21.718,-308.528193,-308.522816,-308.521872,-308.557156,7
2474,O=C1CC2CC1O2,2.9155,53.03,-0.2334,-0.0197,0.2137,0.103092,20.545,-344.442225,-344.436972,-344.436028,-344.471156,7
2475,O=C1CN2CC1C2,2.0133,56.61,-0.2197,-0.0129,0.2069,0.115987,20.824,-324.55226,-324.547035,-324.546091,-324.581099,7
2476,O=C1NC2CC1C2,3.7451,56.91,-0.2382,0.0216,0.2598,0.116505,21.174,-324.585402,-324.580166,-324.579222,-324.614145,7
2477,O=C1OC2CC1C2,4.3454,53.06,-0.2634,0.0128,0.2762,0.104279,19.793,-344.469204,-344.464214,-344.463269,-344.497834,7
2478,CC1=CC2CC1C2,0.2766,69.38,-0.2118,0.0258,0.2377,0.150181,24.313,-272.55735,-272.551311,-272.550367,-272.586818,7
2479,CC1=CC2CC1O2,1.9142,61.49,-0.2247,0.0101,0.2348,0.125896,23.054,-308.473229,-308.467332,-308.466388,-308.502667,7
2480,CC1CC2CC1C2,0.0627,70.35,-0.2924,0.0916,0.384,0.174636,25.334,-273.780933,-273.774787,-273.773843,-273.81042,7
2481,CC1CC2CC1O2,1.6594,62.96,-0.2425,0.0913,0.3338,0.150447,24.007,-309.702591,-309.696621,-309.695677,-309.731993,7
2482,CC1OC2CC1C2,1.5221,63.45,-0.2346,0.0977,0.3323,0.150324,24.041,-309.701458,-309.695519,-309.694575,-309.730799,7
2483,OC1CC2CC1C2,1.2978,63.27,-0.2571,0.083,0.3401,0.151089,24.118,-309.706371,-309.700467,-309.699523,-309.735674,7
2484,OC1CC2CC1O2,2.0761,55.65,-0.2442,0.0826,0.3268,0.1273,22.389,-345.629039,-345.623516,-345.622572,-345.658078,7
2485,CC12CC3C(C1)C23,0.2996,67.22,-0.2419,0.093,0.3349,0.149594,24.402,-272.538255,-272.532309,-272.531365,-272.567413,7
2486,CC12CC3C(C1)N23,1.6386,63.44,-0.2385,0.0875,0.3261,0.138149,23.458,-288.590804,-288.584943,-288.583999,-288.619955,7
2487,CC12CC3C(O1)C23,1.6347,59.74,-0.2267,0.0851,0.3119,0.12522,23.104,-308.455402,-308.449654,-308.448709,-308.484455,7
2488,CC12CC3C1N3C2,1.9165,63.35,-0.2318,0.0822,0.314,0.137994,23.462,-288.576502,-288.570677,-288.569733,-288.605607,7
2489,OC12CC3C(C1)C23,1.0451,59.76,-0.2369,0.0753,0.3122,0.125797,23.363,-308.462932,-308.457154,-308.456209,-308.492031,7
2490,OC12CC3C1N3C2,2.1865,56.02,-0.2282,0.0654,0.2936,0.114057,22.469,-324.500425,-324.494665,-324.493721,-324.529748,7
2491,C#CC(C#C)C#C,0.22,62.51,-0.2684,0.0267,0.2952,0.074439,27.097,-268.85955,-268.852048,-268.851104,-268.890837,7
2492,C#CC(C#C)C#N,3.5654,57.61,-0.2919,0.0039,0.2959,0.064106,24.99,-284.964138,-284.956993,-284.956049,-284.995268,7
2493,C#CC(C=O)C#C,2.0689,59.2,-0.259,-0.0434,0.2157,0.074399,26.011,-306.044918,-306.037372,-306.036428,-306.076896,7
2494,O=CC(C#C)C#N,3.011,54.2,-0.2835,-0.0656,0.2179,0.063993,23.992,-322.148261,-322.141058,-322.140114,-322.180101,7
2495,C(=O)C(C#N)C#N,1.6449,49.38,-0.312,-0.0892,0.2228,0.053451,22.097,-338.247875,-338.240989,-338.240045,-338.279619,7
2496,C#CC(C=O)C=O,3.4189,55.07,-0.2617,-0.0704,0.1912,0.07418,24.978,-343.224836,-343.217202,-343.216258,-343.257886,7
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2609,C(C#CC#N)C#N,4.2101,60.24,-0.3107,-0.0654,0.2453,0.054932,22.041,-301.090914,-301.08422,-301.083276,-301.122066,7
2610,C#CCCCC#C,0.4981,69.16,-0.2579,0.0391,0.297,0.122303,29.168,-271.318933,-271.31072,-271.309776,-271.351514,7
2611,C#CCCCC#N,3.6757,64.06,-0.2743,0.0209,0.2953,0.112156,26.995,-287.426977,-287.419156,-287.418211,-287.459368,7
2612,C#CCNCC#N,3.9991,60.1,-0.2603,0.0095,0.2699,0.101018,26.115,-303.458583,-303.45099,-303.450046,-303.490835,7
2613,C#CCOCC#C,1.3985,63.07,-0.2612,0.0115,0.2727,0.097853,27.448,-307.223588,-307.215582,-307.214638,-307.256147,7
2614,C#CCOCC#N,4.44,58.01,-0.2789,-0.0091,0.2698,0.087595,25.362,-323.328581,-323.320942,-323.319998,-323.361001,7
2615,C(CC#N)CC#N,3.8228,58.96,-0.331,0.0031,0.3341,0.101944,24.897,-303.533472,-303.526024,-303.52508,-303.565675,7
2616,C(C#N)NCC#N,4.2784,56.06,-0.2796,-0.0138,0.2658,0.090318,24.182,-319.560814,-319.553465,-319.55252,-319.592953,7
2617,C(C#N)OCC#N,5.1013,52.92,-0.3151,-0.0299,0.2853,0.077278,23.35,-339.431591,-339.424302,-339.423358,-339.463878,7
2618,C#CCC#CC=O,3.2314,62.92,-0.2698,-0.0651,0.2048,0.075275,25.159,-306.054267,-306.046561,-306.045617,-306.087304,7
2619,C(C#CC=O)C#N,1.7679,57.74,-0.2835,-0.0801,0.2034,0.064964,23.127,-322.158791,-322.151462,-322.150518,-322.191531,7
2620,C#CC#CCC=O,1.8692,68.96,-0.25,-0.0424,0.2075,0.075151,25.31,-306.070291,-306.062773,-306.061829,-306.102582,7
2621,C(C=O)C#CC#N,3.1893,61.99,-0.2805,-0.0635,0.217,0.064939,23.063,-322.1691,-322.161967,-322.161023,-322.201251,7
2622,C(C=O)C#CC=O,2.2464,59.31,-0.2734,-0.0722,0.2012,0.074984,24.12,-343.235457,-343.227698,-343.226754,-343.269283,7
2623,N=COCCC#C,2.9254,62.44,-0.2664,0.0171,0.2835,0.11136,26.96,-324.536694,-324.528545,-324.527601,-324.570703,7
2624,N=COCCC#N,2.3283,57.49,-0.2805,0.0045,0.285,0.10103,24.92,-340.64334,-340.635554,-340.634609,-340.67702,7
2625,C#CCCCC=O,2.247,64.49,-0.2532,-0.0259,0.2274,0.122181,27.936,-308.496367,-308.488128,-308.487184,-308.52977,7
2626,C(CC=O)CC#N,2.7686,59.33,-0.2655,-0.0377,0.2278,0.111941,25.84,-324.603913,-324.596044,-324.595099,-324.637147,7
2627,C#CCNCC=O,2.5044,59.93,-0.2484,-0.0279,0.2205,0.111045,27.149,-324.530718,-324.522704,-324.52176,-324.563884,7
2628,C(C=O)NCC#N,2.3616,56.07,-0.2661,-0.0428,0.2233,0.100399,25.201,-340.635024,-340.627255,-340.626311,-340.668053,7
2629,C#CCOCC=O,2.5637,57.4,-0.2616,-0.0322,0.2294,0.09754,26.44,-344.404557,-344.396448,-344.395504,-344.437946,7
2630,C(C=O)OCC#N,2.8547,52.47,-0.2744,-0.0445,0.2299,0.087246,24.416,-360.508895,-360.501149,-360.500205,-360.542098,7
2631,C#CCCNC=O,3.6158,60.58,-0.2544,0.0225,0.2769,0.112152,27.132,-324.569009,-324.561059,-324.560115,-324.602,7
2632,C(CNC=O)C#N,5.3992,55.48,-0.2713,0.0073,0.2785,0.101931,25.063,-340.676668,-340.669125,-340.668181,-340.709143,7
2633,C#CCCOC=O,3.4488,57.61,-0.2789,0.0011,0.28,0.099399,25.81,-344.440065,-344.432332,-344.431387,-344.472938,7
2634,C(COC=O)C#N,0.4477,52.78,-0.2985,-0.0124,0.2861,0.089019,23.808,-360.545832,-360.538439,-360.537495,-360.578559,7
2635,N=COCCC=O,2.7455,57.84,-0.2634,-0.0367,0.2267,0.111147,25.827,-361.712098,-361.703946,-361.703002,-361.746479,7
2636,C(CC=O)CC=O,0.5442,59.68,-0.2532,-0.037,0.2161,0.121977,26.768,-345.673444,-345.665157,-345.664213,-345.707696,7
2637,C(CNC=O)C=O,3.3895,55.85,-0.2518,-0.0289,0.2229,0.112092,25.916,-361.745554,-361.737602,-361.736658,-361.779303,7
2638,C(COC=O)C=O,2.2795,53.02,-0.2693,-0.0434,0.2258,0.099152,24.716,-381.615289,-381.607503,-381.606559,-381.649085,7
2639,C(C=O)NCC=O,0.5827,56.04,-0.2571,-0.0428,0.2142,0.110458,26.217,-361.708121,-361.69995,-361.699006,-361.741978,7
2640,C(C=O)OCC=O,0.4809,52.1,-0.2633,-0.0414,0.2219,0.097123,25.501,-381.584942,-381.576709,-381.575764,-381.619217,7
2641,CC#CC#CC#C,1.5732,92.34,-0.2323,-0.0452,0.1871,0.075867,26.267,-268.9179,-268.91017,-268.909226,-268.948997,7
2642,CC#CC#CC#N,6.3203,82.74,-0.2665,-0.0718,0.1947,0.065892,23.786,-285.016369,-285.009105,-285.008161,-285.047272,7
2643,CC#CC#CC=O,4.6751,78.37,-0.2579,-0.0807,0.1772,0.075774,24.939,-306.081547,-306.07355,-306.072606,-306.117159,7
2644,CC#CCC#CC,0.291,73.3,-0.2384,0.0491,0.2875,0.122038,29.477,-271.336383,-271.327125,-271.32618,-271.3734,7
2645,CC#CCCC#C,0.857,72.41,-0.2467,0.0457,0.2925,0.122228,29.266,-271.330291,-271.321533,-271.320589,-271.365191,7
2646,CC#CCCC#N,4.3643,67.09,-0.2613,0.0264,0.2878,0.111997,27.168,-287.438379,-287.429997,-287.429052,-287.473044,7
2647,CC#CCCC=O,2.8287,67.23,-0.2453,-0.0257,0.2196,0.121992,28.131,-308.507004,-308.498208,-308.497264,-308.542643,7
2648,CC#CCNC=O,4.0123,64.08,-0.2463,0.0259,0.2722,0.111948,27.213,-324.577279,-324.568791,-324.567847,-324.612808,7
2649,CC#CCOC=N,3.9101,64.08,-0.2602,0.02,0.2803,0.111412,27.049,-324.543443,-324.535004,-324.534059,-324.578474,7
2650,CC#CCOC=O,4.3241,59.65,-0.2675,0.0018,0.2694,0.09914,26.059,-344.446747,-344.438486,-344.437542,-344.481848,7
2651,CN=COCC#C,2.8308,65.2,-0.2535,0.0143,0.2679,0.110223,27.529,-324.52558,-324.517269,-324.516325,-324.559569,7
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2653,CN=COCC=O,2.6389,59.58,-0.2611,-0.0407,0.2204,0.109902,26.558,-361.706503,-361.698175,-361.697231,-361.740878,7
2654,CC#CC#CCO,1.2171,77.05,-0.229,-0.0129,0.2161,0.099342,27.61,-307.265351,-307.256761,-307.255817,-307.301153,7
2655,CCC#CC#CC,0.1173,84.47,-0.2254,0.0015,0.2269,0.123048,28.915,-271.351786,-271.343016,-271.342072,-271.387292,7
2656,CCC#CCC#C,0.7323,70.95,-0.2476,0.0425,0.2901,0.122515,29.128,-271.324234,-271.315706,-271.314762,-271.358919,7
2657,CCC#CCC#N,4.0738,66.07,-0.2682,0.0213,0.2895,0.112252,27.03,-287.43174,-287.423583,-287.422639,-287.46654,7
2658,C#CCC#CCO,1.4386,63.88,-0.2507,0.027,0.2778,0.098783,27.893,-307.238509,-307.230159,-307.229215,-307.272662,7
2659,C(C#CCO)C#N,4.0288,58.96,-0.2686,0.0091,0.2777,0.088504,25.811,-323.345473,-323.337497,-323.336553,-323.37934,7
2660,CCC#CCC=O,2.8337,67.14,-0.2457,-0.0266,0.219,0.122262,28.031,-308.506421,-308.497822,-308.496878,-308.542563,7
2661,C(C=O)C#CCO,2.0238,59.76,-0.2539,-0.0331,0.2209,0.098908,26.652,-344.423318,-344.415038,-344.414094,-344.457951,7
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2664,CCN=CNC=O,1.8765,64.35,-0.2511,-0.0171,0.234,0.124772,26.751,-341.867138,-341.859401,-341.858457,-341.899404,7
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2724,CCCOCCO,2.249,65.31,-0.2596,0.0845,0.3441,0.170138,30.883,-348.047609,-348.038588,-348.037644,-348.081975,7
2725,CCOCCCO,2.2451,65.7,-0.2495,0.0784,0.3279,0.169512,31.35,-348.043668,-348.034323,-348.033379,-348.078309,7
2726,CCOCCOC,0.136,66.22,-0.2497,0.0864,0.3361,0.169159,30.882,-348.035847,-348.026493,-348.025549,-348.070595,7
2727,COCCCCO,0.3886,65.49,-0.2509,0.0796,0.3305,0.169764,31.221,-348.039301,-348.029979,-348.029034,-348.073798,7
2728,COCCCOC,2.0048,66.16,-0.2498,0.087,0.3367,0.16934,30.719,-348.03123,-348.021914,-348.02097,-348.065825,7
2729,C(CCO)CCO,2.6846,64.75,-0.2624,0.0775,0.34,0.170131,31.727,-348.046236,-348.036897,-348.035953,-348.080684,7
2730,C(COCCO)O,1.6142,57.86,-0.267,0.0698,0.3369,0.147165,29.224,-383.969892,-383.96139,-383.960446,-384.003723,7
2731,N=C1OCC1C#C,2.3399,57.31,-0.2693,0.0152,0.2844,0.089623,23.328,-323.333263,-323.326811,-323.325867,-323.363743,7
2732,N=C1OCC1C#N,4.1088,52.44,-0.2913,-0.0066,0.2848,0.079309,21.266,-339.437849,-339.431769,-339.430825,-339.468119,7
2733,O=C1CCC1C#C,2.7153,60.91,-0.2413,-0.0269,0.2144,0.100042,24.766,-307.290176,-307.283364,-307.28242,-307.321128,7
2734,O=C1CCC1C#N,5.1134,55.77,-0.2701,-0.0478,0.2223,0.089818,22.635,-323.396217,-323.389779,-323.388835,-323.427013,7
2735,O=C1CNC1C#C,2.5599,57.51,-0.2471,-0.0336,0.2135,0.088707,23.93,-323.323781,-323.31715,-323.316206,-323.354477,7
2736,O=C1CNC1C#N,5.2949,52.35,-0.2744,-0.0547,0.2197,0.078403,21.891,-339.428557,-339.422289,-339.421345,-339.45905,7
2737,O=C1COC1C#C,0.7097,53.81,-0.2579,-0.043,0.2149,0.07606,22.942,-343.202564,-343.196047,-343.195103,-343.233282,7
2738,O=C1COC1C#N,3.6887,48.73,-0.2904,-0.0656,0.2248,0.065691,20.939,-359.304956,-359.298799,-359.297855,-359.335457,7
2739,O=C1NCC1C#C,3.6291,57.44,-0.247,0.0227,0.2697,0.089611,23.899,-323.359336,-323.352647,-323.351703,-323.390098,7
2740,O=C1NCC1C#N,5.5643,52.43,-0.2768,0.0011,0.2778,0.079407,21.765,-339.464817,-339.458528,-339.457584,-339.495329,7
2741,O=C1OCC1C#C,3.662,52.63,-0.2692,-0.0024,0.2668,0.077691,22.263,-343.238086,-343.231809,-343.230865,-343.268454,7
2742,O=C1OCC1C#N,4.2614,47.88,-0.3039,-0.025,0.2789,0.06738,20.201,-359.341296,-359.335393,-359.334449,-359.371449,7
2743,N=C1CCN1C=O,4.5559,57.55,-0.2572,-0.0271,0.2301,0.102631,22.75,-340.65539,-340.6489,-340.647956,-340.686019,7
2744,N=C1OCC1C=O,2.0863,52.29,-0.2685,-0.0415,0.227,0.089771,22.032,-360.513668,-360.507291,-360.506347,-360.544494,7
2745,N=CN1CCC1=O,5.1696,58.79,-0.251,-0.0212,0.2298,0.102495,22.936,-340.654517,-340.647928,-340.646984,-340.685339,7
2746,O=CC1CNC1=O,3.1362,52.3,-0.2575,-0.0363,0.2212,0.089807,22.576,-360.539435,-360.532833,-360.531889,-360.570504,7
2747,O=CC1COC1=O,3.1806,47.8,-0.2765,-0.0518,0.2247,0.077835,20.97,-380.417684,-380.411492,-380.410548,-380.448362,7
2748,C1CN(C1=O)C=O,5.6401,53.59,-0.2588,-0.0391,0.2196,0.090065,22.012,-360.552974,-360.546551,-360.545606,-360.583651,7
2749,CC1CCC1C#C,0.7265,69.87,-0.253,0.0494,0.3024,0.147667,28.147,-272.544323,-272.536852,-272.535908,-272.575539,7
2750,CC1CCC1C#N,4.1063,64.54,-0.3022,0.0285,0.3306,0.137534,25.986,-288.653249,-288.646142,-288.645198,-288.684339,7
2751,CC1CNC1C#N,4.5663,61.16,-0.2503,0.0152,0.2655,0.126212,25.196,-304.689512,-304.682546,-304.681601,-304.72043,7
2752,CC1COC1C#C,1.9423,62.45,-0.2527,0.0216,0.2743,0.123705,26.355,-308.462299,-308.454929,-308.453985,-308.49428,7
2753,CC1COC1C#N,4.2655,57.2,-0.2788,-0.0005,0.2783,0.113423,24.349,-324.568212,-324.561222,-324.560278,-324.599669,7
2754,CC1OCC1C#C,1.2521,62.49,-0.2505,0.0383,0.2888,0.123684,26.432,-308.46684,-308.45949,-308.458546,-308.498633,7
2755,CC1OCC1C#N,2.9068,57.48,-0.2688,0.0162,0.285,0.113438,24.323,-324.573866,-324.566881,-324.565937,-324.605498,7
2756,CN1CCC1C#N,4.3813,62.45,-0.2393,0.0143,0.2536,0.125589,25.092,-304.686259,-304.679244,-304.678299,-304.717258,7
2757,NC1CNC1C#N,3.8063,57.92,-0.2486,0.0121,0.2607,0.115451,24.7,-320.735225,-320.728399,-320.727454,-320.766088,7
2758,NC1COC1C#N,3.3923,53.86,-0.2611,-0.0031,0.258,0.102749,23.859,-340.614465,-340.607735,-340.606791,-340.645368,7
2759,OC1CCC1C#C,1.3838,62.46,-0.2532,0.039,0.2922,0.124524,26.553,-308.472272,-308.465278,-308.464334,-308.502955,7
2760,OC1CCC1C#N,3.5437,57.27,-0.2787,0.0209,0.2996,0.114188,24.543,-324.57985,-324.573162,-324.572218,-324.610462,7
2761,OC1CNC1C#N,4.6699,54.37,-0.2601,0.0091,0.2692,0.102626,23.888,-340.612805,-340.606107,-340.605162,-340.643702,7
2762,OC1COC1C#C,2.6365,55.74,-0.2541,0.0219,0.2759,0.099905,25.302,-344.382663,-344.375474,-344.374529,-344.414103,7
2763,OC1COC1C#N,4.4044,50.6,-0.2842,-0.0072,0.2769,0.089715,23.098,-360.490486,-360.483753,-360.482809,-360.52185,7
2764,CC1CCC1C=O,2.9436,64.62,-0.2434,-0.0203,0.223,0.147698,26.966,-309.720334,-309.712874,-309.711929,-309.752146,7
2765,CC1CCN1C=O,4.2351,62.93,-0.2389,0.0262,0.2652,0.136931,25.765,-325.793131,-325.78578,-325.784836,-325.825029,7
2766,CC1COC1C=O,3.6885,57.25,-0.2429,-0.0293,0.2136,0.123705,25.082,-345.638357,-345.631107,-345.630162,-345.670291,7
2767,CC1OCC1C=O,1.3071,57.6,-0.2491,-0.0339,0.2153,0.12377,25.238,-345.642285,-345.634995,-345.634051,-345.674429,7
2768,CN1CCC1C=O,2.8429,62.44,-0.2271,-0.0282,0.199,0.135753,26.07,-325.758113,-325.750714,-325.74977,-325.78988,7
2769,OC1CCC1C=O,4.2177,57.65,-0.2414,-0.0156,0.2257,0.124014,25.84,-345.645245,-345.637978,-345.637034,-345.676871,7
2770,OC1CNC1C=O,3.5421,54.22,-0.2421,-0.0326,0.2096,0.112975,24.77,-361.683558,-361.676566,-361.675622,-361.714981,7
2771,OC1COC1C=O,1.5786,49.87,-0.2547,-0.0524,0.2023,0.100932,23.308,-381.565314,-381.558705,-381.557761,-381.596275,7
2772,CN=C1OCC1C,2.0436,63.8,-0.2464,0.0327,0.2791,0.136221,26.615,-325.776001,-325.768288,-325.767344,-325.808159,7
2773,CN=C1OCC1N,0.8448,60.2,-0.2412,0.0239,0.2651,0.125535,26.145,-341.818686,-341.811117,-341.810173,-341.850638,7
2774,CN=C1OCC1O,0.7173,56.55,-0.2558,0.0172,0.273,0.112496,25.46,-361.696319,-361.688763,-361.687818,-361.728452,7
2775,CCC1CCC1=O,2.6018,64.71,-0.2364,-0.0172,0.2193,0.147537,27.271,-309.735874,-309.728336,-309.727392,-309.767751,7
2776,CCC1CNC1=O,3.4796,61.38,-0.2443,0.0362,0.2804,0.137127,26.418,-325.805865,-325.798451,-325.797507,-325.837512,7
2777,CCC1COC1=N,2.4244,61.72,-0.2618,0.0278,0.2896,0.13719,25.871,-325.781815,-325.774633,-325.773689,-325.813203,7
2778,CCC1COC1=O,3.9218,56.77,-0.2707,0.0098,0.2805,0.125233,24.829,-345.686524,-345.6795,-345.678556,-345.717833,7
2779,CCC1NCC1=O,2.498,61.68,-0.242,-0.0236,0.2184,0.136226,26.494,-325.773675,-325.766275,-325.765331,-325.805427,7
2780,CCC1OCC1=O,1.0904,58.11,-0.2563,-0.0314,0.2249,0.123526,25.585,-345.654016,-345.646719,-345.645775,-345.685744,7
2781,CCN1CCC1=O,3.6256,62.9,-0.2399,0.0391,0.2791,0.137018,25.99,-325.80555,-325.798118,-325.797174,-325.837693,7
2782,CNC1COC1=N,2.7918,58.7,-0.232,0.0234,0.2554,0.125952,25.105,-341.814212,-341.807175,-341.806231,-341.845411,7
2783,CNC1COC1=O,4.3844,53.74,-0.2386,0.0057,0.2443,0.113942,24.096,-361.718361,-361.711458,-361.710514,-361.74953,7
2784,COC1CCC1=O,2.1314,58.19,-0.2268,-0.026,0.2009,0.123559,25.703,-345.646864,-345.639549,-345.638604,-345.678501,7
2785,COC1CNC1=O,2.6694,54.88,-0.2332,0.0234,0.2566,0.113228,24.778,-361.715983,-361.70882,-361.707876,-361.747401,7
2786,COC1COC1=N,1.6477,55.21,-0.2561,0.0144,0.2705,0.113208,24.279,-361.692023,-361.685066,-361.684122,-361.723232,7
2787,COC1COC1=O,3.3045,50.33,-0.2558,-0.0038,0.252,0.101175,23.279,-381.595252,-381.588423,-381.587479,-381.626469,7
2788,OCC1CCC1=O,3.2842,57.44,-0.2493,-0.0302,0.2191,0.124721,25.415,-345.65887,-345.651862,-345.650918,-345.690104,7
2789,OCC1CNC1=O,4.2483,54.09,-0.2583,0.0221,0.2804,0.114409,24.474,-361.728609,-361.721789,-361.720845,-361.759518,7
2790,OCC1COC1=N,2.707,54.58,-0.2663,0.0156,0.282,0.114394,23.972,-361.705069,-361.698442,-361.697498,-361.735803,7
2791,OCC1COC1=O,3.4062,49.66,-0.2799,-0.0017,0.2782,0.102219,23.145,-381.607752,-381.601174,-381.60023,-381.638596,7
2792,OCC1NCC1=O,2.6721,54.32,-0.2491,-0.0327,0.2163,0.113407,24.688,-361.695007,-361.688047,-361.687102,-361.726474,7
2793,OCC1OCC1=O,1.5444,50.84,-0.2602,-0.0407,0.2195,0.100524,23.942,-381.574124,-381.567261,-381.566317,-381.605445,7
2794,CC1CCC1CO,1.3193,67.2,-0.2605,0.0782,0.3387,0.171526,29.452,-310.905299,-310.897339,-310.896395,-310.937185,7
2795,CC1COC1CO,2.7308,59.76,-0.2454,0.0659,0.3113,0.148384,27.262,-346.831172,-346.823604,-346.82266,-346.863037,7
2796,CC1OCC1CO,2.1842,60.17,-0.2405,0.0702,0.3107,0.147662,27.722,-346.829154,-346.821326,-346.820382,-346.861419,7
2797,CCC1CCC1C,0.1133,74.26,-0.2795,0.084,0.3635,0.19505,30.649,-274.984793,-274.976627,-274.975682,-275.016901,7
2798,CCC1CCC1O,1.3099,67.23,-0.2523,0.0752,0.3275,0.1714,29.551,-310.910631,-310.902656,-310.901712,-310.942555,7
2799,CCC1COC1C,1.7896,67.17,-0.2393,0.0836,0.3229,0.171016,29.013,-310.909123,-310.90103,-310.900085,-310.941859,7
2800,CCC1OCC1C,1.7323,67.32,-0.2394,0.0856,0.3249,0.171129,28.975,-310.909551,-310.901438,-310.900493,-310.94258,7
2801,CCC1OCC1O,2.3085,60.46,-0.2436,0.0624,0.306,0.147393,27.888,-346.833365,-346.825471,-346.824527,-346.865799,7
2802,COC1CCC1C,0.9868,67.77,-0.2429,0.0837,0.3265,0.1711,29.031,-310.902628,-310.894652,-310.893708,-310.934674,7
2803,COC1CCC1O,2.4748,60.55,-0.2471,0.078,0.3251,0.147951,27.509,-346.829695,-346.822193,-346.821249,-346.861198,7
2804,COC1COC1C,2.1281,60.81,-0.2449,0.0757,0.3206,0.14708,27.373,-346.824672,-346.816827,-346.815882,-346.857051,7
2805,OCC1CCC1O,1.6859,59.8,-0.2573,0.0669,0.3241,0.14827,28.084,-346.831175,-346.82354,-346.822596,-346.862823,7
2806,OCC1OCC1O,3.698,52.99,-0.2467,0.0505,0.2972,0.124523,26.192,-382.754967,-382.747549,-382.746605,-382.786836,7
2807,C#CC1CC1C#C,0.8669,66.13,-0.2417,0.0296,0.2713,0.099647,26.503,-270.099401,-270.092307,-270.091363,-270.130219,7
2808,C#CC1CC1C#N,4.0519,60.93,-0.2658,0.0098,0.2756,0.089468,24.275,-286.206129,-286.199427,-286.198483,-286.236765,7
2809,C#CC1NC1C#C,1.7135,62.72,-0.248,0.018,0.266,0.088237,25.509,-286.134079,-286.12716,-286.126216,-286.16481,7
2810,C#CC1NC1C#N,4.5927,57.59,-0.2735,-0.0033,0.2702,0.077945,23.384,-302.239101,-302.23255,-302.231605,-302.269665,7
2811,C#CC1OC1C#C,1.6949,58.71,-0.2591,0.0014,0.2605,0.075398,24.719,-306.015194,-306.008361,-306.007417,-306.045901,7
2812,C#CC1OC1C#N,3.4452,53.72,-0.2863,-0.0212,0.2651,0.065073,22.632,-322.118085,-322.111612,-322.110668,-322.148618,7
2813,N#CC1CC1C#N,6.1718,55.85,-0.3124,-0.0116,0.3008,0.079168,22.206,-302.309526,-302.303179,-302.302234,-302.339992,7
2814,N#CC1NC1C#N,6.6794,52.54,-0.3126,-0.0258,0.2868,0.067524,21.41,-318.340705,-318.33449,-318.333546,-318.371098,7
2815,N#CC1OC1C#N,5.0272,48.83,-0.3308,-0.0454,0.2853,0.054603,20.692,-338.21721,-338.211069,-338.210125,-338.247568,7
2816,O=CC1CC1C#C,2.9151,61.56,-0.2477,-0.0244,0.2234,0.099849,25.252,-307.280331,-307.273331,-307.272387,-307.311419,7
2817,O=CC1CC1C#N,4.3155,56.31,-0.2681,-0.0418,0.2263,0.089549,23.148,-323.385837,-323.379192,-323.378248,-323.416769,7
2818,O=CC1NC1C#C,2.9302,57.79,-0.2516,-0.0337,0.2179,0.088338,24.4,-323.315925,-323.309051,-323.308106,-323.347011,7
2819,O=CC1NC1C#N,4.6916,52.65,-0.2718,-0.0518,0.22,0.077922,22.396,-339.419649,-339.413113,-339.412169,-339.450566,7
2820,O=CC1OC1C#C,2.3004,54.08,-0.2644,-0.0483,0.2161,0.075445,23.635,-343.19541,-343.188627,-343.187683,-343.226442,7
2821,O=CC1OC1C#N,2.9466,49.03,-0.284,-0.0679,0.2161,0.064994,21.671,-359.296697,-359.290245,-359.2893,-359.327559,7
2822,O=CN1CC1C#C,3.0232,58.05,-0.2592,-0.0082,0.251,0.088581,23.984,-323.32829,-323.321469,-323.320525,-323.359242,7
2823,O=CN1CC1C#N,3.6354,53.08,-0.2798,-0.0285,0.2512,0.078152,21.987,-339.431092,-339.424612,-339.423668,-339.46188,7
2824,O=CC1CC1C=O,3.2289,57.35,-0.2574,-0.0419,0.2155,0.099929,24.096,-344.458268,-344.451318,-344.450374,-344.489721,7
2825,O=CC1CN1C=O,4.5415,53.31,-0.2582,-0.0552,0.203,0.088768,22.674,-360.507527,-360.500845,-360.499901,-360.538498,7
2826,O=CC1NC1C=O,3.198,53.34,-0.2638,-0.0506,0.2132,0.088308,23.368,-360.495461,-360.488612,-360.487668,-360.526895,7
2827,O=CC1OC1C=O,3.2825,49.0,-0.2667,-0.0725,0.1942,0.075524,22.455,-380.371074,-380.364309,-380.363364,-380.402434,7
2828,CCC1CC1C#C,0.8461,70.9,-0.2398,0.0512,0.291,0.147015,29.108,-272.543724,-272.53585,-272.534906,-272.575657,7
2829,CCC1CC1C#N,4.1956,65.53,-0.2857,0.0316,0.3173,0.136913,26.888,-288.652346,-288.644864,-288.64392,-288.68409,7
2830,CCC1NC1C#C,1.6197,67.52,-0.2449,0.0377,0.2826,0.135708,28.157,-288.583008,-288.575292,-288.574347,-288.614887,7
2831,CCC1NC1C#N,4.7201,62.24,-0.2761,0.0162,0.2923,0.125409,26.072,-304.689816,-304.682458,-304.681514,-304.721526,7
2832,CCC1OC1C#C,1.7065,63.68,-0.2597,0.021,0.2808,0.122866,27.391,-308.465425,-308.457795,-308.456851,-308.497273,7
2833,CCC1OC1C#N,3.7059,58.51,-0.2968,-0.0028,0.2941,0.112511,25.356,-324.570042,-324.562758,-324.561814,-324.601728,7
2834,CCN1CC1C#C,0.8597,67.95,-0.2287,0.0347,0.2634,0.135106,28.131,-288.576381,-288.568685,-288.567741,-288.608094,7
2835,CCN1CC1C#N,3.127,62.66,-0.2566,0.0126,0.2692,0.124874,26.011,-304.683044,-304.675713,-304.674769,-304.714583,7
2836,COC1CC1C#C,1.1902,64.0,-0.231,0.0483,0.2793,0.123048,27.449,-308.455419,-308.447861,-308.446917,-308.486877,7
2837,COC1CC1C#N,4.2202,58.79,-0.2631,0.0281,0.2912,0.112858,25.27,-324.563745,-324.556558,-324.555614,-324.59507,7
2838,OCC1CC1C#C,1.4799,63.58,-0.2406,0.0494,0.29,0.123457,27.877,-308.462933,-308.455235,-308.454291,-308.494779,7
2839,OCC1CC1C#N,3.8026,57.86,-0.2777,0.021,0.2987,0.113745,25.397,-324.573883,-324.566773,-324.565829,-324.605272,7
2840,OCC1NC1C#C,2.0081,59.99,-0.2482,0.0294,0.2776,0.11275,26.523,-324.504178,-324.496856,-324.495912,-324.535758,7
2841,OCC1NC1C#N,4.2226,54.85,-0.2722,0.008,0.2802,0.102319,24.534,-340.61,-340.602997,-340.602053,-340.641454,7
2842,OCC1OC1C#C,1.6405,56.25,-0.2646,0.013,0.2776,0.099704,25.887,-344.385273,-344.377979,-344.377035,-344.416924,7
2843,OCC1OC1C#N,2.729,51.24,-0.2867,-0.0108,0.2759,0.089266,23.91,-360.488871,-360.481917,-360.480973,-360.520302,7
2844,CCC1CC1C=O,3.3371,66.34,-0.2443,-0.0157,0.2286,0.147271,27.843,-309.722879,-309.715089,-309.714145,-309.755098,7
2845,CCC1CN1C=O,3.6373,62.48,-0.2495,0.0036,0.2531,0.136034,26.609,-325.774769,-325.767214,-325.766269,-325.80665,7
2846,CCC1NC1C=O,3.204,62.62,-0.2479,-0.026,0.2219,0.13579,27.06,-325.763216,-325.755517,-325.754573,-325.795514,7
2847,CCC1OC1C=O,2.6878,58.99,-0.2597,-0.0404,0.2193,0.122872,26.343,-345.64389,-345.636275,-345.635331,-345.67615,7
2848,CCN1CC1C=O,2.9232,63.9,-0.2399,-0.0295,0.2103,0.135243,26.969,-325.753993,-325.746359,-325.745414,-325.786033,7
2849,COC1CC1C=O,2.9278,59.33,-0.2424,-0.0177,0.2247,0.123194,26.219,-345.636611,-345.629092,-345.628148,-345.668551,7
2850,OCC1CC1C=O,2.6127,59.3,-0.2483,-0.0195,0.2288,0.123723,26.593,-345.64189,-345.634288,-345.633344,-345.674029,7
2851,OCC1CN1C=O,4.2372,55.21,-0.2473,0.0124,0.2597,0.112788,25.122,-361.694757,-361.687571,-361.686627,-361.726168,7
2852,OCC1NC1C=O,2.5204,55.33,-0.256,-0.0335,0.2226,0.112729,25.506,-361.683811,-361.67648,-361.675536,-361.71584,7
2853,OCC1OC1C=O,1.2588,51.79,-0.2671,-0.0473,0.2198,0.099656,24.878,-381.563295,-381.556022,-381.555077,-381.595276,7
2854,CCC1CC1CC,0.1171,75.28,-0.2627,0.0941,0.3568,0.194358,31.674,-274.983122,-274.974445,-274.973501,-275.0162,7
2855,CCC1CC1CO,1.3906,68.23,-0.2571,0.0792,0.3363,0.17088,30.41,-310.902465,-310.89399,-310.893045,-310.935426,7
2856,CCC1CC1OC,0.9884,68.57,-0.2416,0.0924,0.334,0.170251,30.044,-310.897268,-310.888842,-310.887898,-310.930142,7
2857,CCC1CN1CC,1.207,72.31,-0.2193,0.0918,0.3111,0.182388,30.779,-291.017787,-291.009232,-291.008288,-291.050853,7
2858,CCC1NC1CO,2.2365,64.41,-0.2465,0.0719,0.3185,0.160187,29.153,-326.949224,-326.941088,-326.940144,-326.982033,7
2859,CCC1OC1CC,1.6989,68.35,-0.2561,0.0979,0.354,0.170254,30.096,-310.911279,-310.902804,-310.901859,-310.944373,7
2860,CCC1OC1CO,2.0593,60.87,-0.2617,0.0794,0.3411,0.147123,28.582,-346.831692,-346.823566,-346.822622,-346.864591,7
2861,CCN1CC1CO,2.2059,65.09,-0.2162,0.0657,0.2819,0.159056,29.447,-326.937372,-326.929114,-326.92817,-326.969889,7
2862,COC1CC1CO,1.0188,61.45,-0.2437,0.0813,0.325,0.146852,28.758,-346.816694,-346.808471,-346.807527,-346.849494,7
2863,COC1CC1OC,1.8188,62.15,-0.2344,0.0853,0.3197,0.146083,28.422,-346.804974,-346.796793,-346.795849,-346.837591,7
2864,OCC1CC1CO,2.6042,61.24,-0.2571,0.0737,0.3308,0.147351,29.163,-346.821661,-346.813376,-346.812432,-346.854519,7
2865,OCC1NC1CO,1.4757,56.97,-0.2542,0.0648,0.319,0.137167,27.619,-362.870426,-362.86265,-362.861706,-362.902952,7
2866,OCC1OC1CO,0.5495,53.55,-0.2682,0.0719,0.34,0.123894,27.143,-382.751729,-382.743927,-382.742983,-382.784392,7
2867,C#CC1=CCCC1,0.7776,72.43,-0.2236,-0.0137,0.2099,0.125646,25.138,-271.372094,-271.36541,-271.364465,-271.40255,7
2868,C#CC1=CCOC1,1.2613,65.38,-0.231,-0.0258,0.2052,0.101347,23.545,-307.287454,-307.280885,-307.279941,-307.318107,7
2869,C#CC1=NCCO1,1.3752,59.6,-0.247,-0.0297,0.2173,0.090511,22.256,-323.352987,-323.346654,-323.34571,-323.383523,7
2870,C1CC=C(C1)C#N,4.536,65.88,-0.2596,-0.039,0.2206,0.11553,22.929,-287.478272,-287.471971,-287.471027,-287.508562,7
2871,C1C=C(CO1)C#N,3.2089,59.12,-0.2584,-0.0526,0.2058,0.091134,21.385,-323.391458,-323.38525,-323.384306,-323.422014,7
2872,N#CC1=NCCN1,4.9261,57.54,-0.2471,-0.0482,0.1989,0.092675,21.489,-319.576017,-319.569974,-319.56903,-319.605969,7
2873,C1COC(=N1)C#N,4.9482,53.7,-0.2767,-0.0575,0.2192,0.080115,20.317,-339.452794,-339.446818,-339.445874,-339.483063,7
2874,C#CC1CC=CC1,0.6745,67.72,-0.2431,0.0221,0.2652,0.12557,24.991,-271.361537,-271.354967,-271.354023,-271.39192,7
2875,C#CC1CN=CO1,1.4018,56.1,-0.2575,0.0113,0.2688,0.090574,22.097,-323.348544,-323.342352,-323.341408,-323.379032,7
2876,N#CC1CC=CC1,4.0748,62.51,-0.2595,0.0069,0.2663,0.115459,22.819,-287.470402,-287.464209,-287.463265,-287.500616,7
2877,N#CC1CN=CN1,3.0044,54.7,-0.2496,-0.0038,0.2458,0.092774,21.234,-319.575102,-319.569142,-319.568198,-319.605136,7
2878,N#CC1CN=CO1,2.8947,51.08,-0.2802,-0.0108,0.2693,0.080208,20.072,-339.452428,-339.446606,-339.445662,-339.482639,7
2879,C#CC1CCC=C1,0.8494,68.09,-0.2439,0.0193,0.2632,0.12556,25.015,-271.360631,-271.354023,-271.353079,-271.391083,7
2880,C#CC1COC=N1,1.609,55.89,-0.2599,0.0112,0.2711,0.090665,22.104,-323.347112,-323.340873,-323.339929,-323.377788,7
2881,C#CC1OCC=C1,1.7258,60.86,-0.2464,0.0069,0.2533,0.101245,23.432,-307.275809,-307.269393,-307.268449,-307.306294,7
2882,N#CC1CCC=C1,4.302,62.75,-0.2647,0.0006,0.2654,0.11541,22.858,-287.469473,-287.463234,-287.46229,-287.499782,7
2883,N#CC1CNC=N1,5.5376,55.11,-0.2474,0.0016,0.249,0.092822,21.259,-319.574905,-319.568926,-319.567982,-319.604986,7
2884,N#CC1NCC=C1,4.9261,59.28,-0.2395,-0.0034,0.236,0.103611,22.486,-303.503801,-303.497559,-303.496615,-303.534201,7
2885,N#CC1OCC=C1,4.4719,55.64,-0.2685,-0.0142,0.2543,0.090997,21.369,-323.382399,-323.376361,-323.375417,-323.41262,7
2886,C#CC1CCCC1,0.8513,69.64,-0.2539,0.0599,0.3138,0.149373,26.623,-272.569212,-272.561967,-272.561023,-272.601994,7
2887,C#CC1CCCO1,1.6996,62.21,-0.2521,0.0367,0.2888,0.125538,24.83,-308.486687,-308.479867,-308.478923,-308.518704,7
2888,C#CC1CCOC1,1.0187,62.45,-0.2516,0.0498,0.3015,0.125742,24.827,-308.487195,-308.48032,-308.479375,-308.518824,7
2889,C#CC1COCO1,1.1623,55.09,-0.2631,0.0249,0.2881,0.101781,23.077,-344.408081,-344.401586,-344.400642,-344.439015,7
2890,C#CC1OCCO1,1.533,54.26,-0.2621,0.0338,0.2959,0.101605,23.066,-344.407598,-344.400944,-344.4,-344.439551,7
2891,C1CCC(C1)C#N,4.2811,64.39,-0.3087,0.0392,0.3479,0.139266,24.464,-288.67829,-288.671443,-288.670499,-288.710744,7
2892,N#CC1CCCN1,3.1752,60.32,-0.248,0.0289,0.2769,0.12819,23.59,-304.715963,-304.709372,-304.708428,-304.747329,7
2893,N#CC1CCCO1,4.201,56.8,-0.2766,0.0216,0.2982,0.115203,22.831,-324.594116,-324.587651,-324.586707,-324.625065,7
2894,N#CC1CCOC1,3.0735,57.31,-0.2754,0.0298,0.3052,0.115674,22.655,-324.594826,-324.588399,-324.587455,-324.626036,7
2895,N#CC1COCO1,2.8689,50.17,-0.2911,0.0021,0.2932,0.091473,21.053,-360.513163,-360.50703,-360.506086,-360.543847,7
2896,C1COC(O1)C#N,3.6235,49.58,-0.2937,0.0129,0.3066,0.091185,21.184,-360.512793,-360.506476,-360.505532,-360.544254,7
2897,C1CC=C(C1)C=O,3.4213,65.7,-0.2473,-0.0529,0.1944,0.126018,23.694,-308.551121,-308.544577,-308.543633,-308.581771,7
2898,C1C=C(CO1)C=O,3.161,58.88,-0.2491,-0.0663,0.1827,0.101697,22.14,-344.465017,-344.458585,-344.457641,-344.495829,7
2899,C1CNC=C1C=O,5.3865,64.89,-0.2072,-0.0281,0.1791,0.115229,23.18,-324.602888,-324.596471,-324.595526,-324.633298,7
2900,O=CC1=NCCN1,2.5843,57.17,-0.2324,-0.0685,0.1639,0.103507,22.152,-340.655601,-340.649369,-340.648424,-340.685833,7
2901,C1COC(=N1)C=O,3.9819,52.84,-0.263,-0.0762,0.1868,0.09051,21.219,-360.526646,-360.520312,-360.519368,-360.557533,7
2902,O=CC1CC=CC1,2.7834,62.84,-0.2471,-0.0192,0.2278,0.125544,23.738,-308.540079,-308.533506,-308.532562,-308.57116,7
2903,O=CC1CN=CO1,2.6531,50.85,-0.2553,-0.0366,0.2187,0.090567,20.794,-360.526142,-360.520058,-360.519114,-360.556736,7
2904,C1C=CCN1C=O,4.0357,59.98,-0.2363,0.0058,0.2421,0.114892,22.521,-324.608961,-324.602635,-324.601691,-324.639632,7
2905,O=CC1CCC=C1,2.988,63.37,-0.2421,-0.0253,0.2167,0.125598,23.742,-308.540101,-308.533481,-308.532536,-308.571329,7
2906,O=CC1COC=N1,1.6767,50.61,-0.2518,-0.036,0.2157,0.090843,20.771,-360.529678,-360.523608,-360.522664,-360.560282,7
2907,O=CC1OCC=C1,3.2989,56.06,-0.2331,-0.0293,0.2039,0.101195,22.144,-344.454928,-344.448616,-344.447672,-344.485643,7
2908,C1CN(C=C1)C=O,3.9058,62.57,-0.211,-0.0019,0.2091,0.115013,22.699,-324.612244,-324.605726,-324.604782,-324.644007,7
2909,C1CN(C=N1)C=O,3.6279,57.52,-0.2452,-0.023,0.2221,0.103796,21.516,-340.671263,-340.664995,-340.664051,-340.70193,7
2910,C1CCC(C1)C=O,2.9632,63.7,-0.243,-0.0171,0.2259,0.149301,25.43,-309.744522,-309.737233,-309.736288,-309.777869,7
2911,O=CC1CCCO1,3.1961,56.99,-0.2399,-0.0212,0.2188,0.125634,23.526,-345.665412,-345.658726,-345.657782,-345.696727,7
2912,O=CC1CCOC1,2.1429,58.12,-0.2518,-0.0237,0.2282,0.125765,23.542,-345.665813,-345.659082,-345.658138,-345.697457,7
2913,O=CC1COCO1,2.3665,49.95,-0.254,-0.0337,0.2202,0.101662,21.841,-381.585231,-381.578743,-381.577799,-381.616587,7
2914,C1COC(O1)C=O,3.8049,50.84,-0.2478,-0.0359,0.2119,0.101295,22.263,-381.587333,-381.580721,-381.579777,-381.618965,7
2915,C1CCN(C1)C=O,4.2189,62.02,-0.236,0.0297,0.2656,0.139116,24.034,-325.818163,-325.811442,-325.810498,-325.849435,7
2916,CN=C1CN=CN1,3.1976,61.18,-0.226,-0.0054,0.2206,0.114447,24.062,-320.77572,-320.768839,-320.767895,-320.806725,7
2917,CN=C1C=CCO1,2.7356,64.55,-0.2322,-0.0251,0.2071,0.113993,23.343,-324.595031,-324.588341,-324.587397,-324.626882,7
2918,CN=C1CCCO1,2.6693,63.66,-0.2397,0.0355,0.2752,0.137796,25.076,-325.798888,-325.791717,-325.790773,-325.83106,7
2919,CN=C1COCO1,1.3342,56.29,-0.2537,0.0239,0.2776,0.113863,23.416,-361.717364,-361.710448,-361.709504,-361.748976,7
2920,CCC1=CCCC1,0.2141,73.74,-0.2239,0.0351,0.259,0.172856,27.74,-273.809498,-273.80199,-273.801046,-273.841287,7
2921,CCC1=CCOC1,1.8437,66.81,-0.2246,0.0237,0.2483,0.148609,26.168,-309.726295,-309.718904,-309.717959,-309.758276,7
2922,CCC1=NCCO1,1.2854,61.8,-0.2393,0.0304,0.2697,0.137971,24.989,-325.804686,-325.797492,-325.796548,-325.836614,7
2923,COC1=NCCN1,1.5234,58.36,-0.214,0.0625,0.2764,0.127355,24.183,-341.849127,-341.842318,-341.841373,-341.879953,7
2924,C1CC=C(C1)CO,1.485,66.51,-0.2228,0.0378,0.2606,0.149139,26.54,-309.729139,-309.721815,-309.720871,-309.760654,7
2925,C1C=C(CO1)CO,2.4493,59.65,-0.2252,0.0257,0.2509,0.124847,24.986,-345.645388,-345.638165,-345.637221,-345.677115,7
2926,C1COC(=N1)CO,3.1656,54.45,-0.2556,0.0202,0.2758,0.114461,23.601,-361.725962,-361.719085,-361.718141,-361.75736,7
2927,CCC1CC=CC1,0.1643,72.04,-0.2334,0.0315,0.2649,0.172794,27.533,-273.804251,-273.79695,-273.796006,-273.835617,7
2928,CCC1CN=CO1,1.8394,60.53,-0.2456,0.026,0.2716,0.138058,24.699,-325.799293,-325.792384,-325.79144,-325.83062,7
2929,COC1CC=CC1,1.0679,65.6,-0.2371,0.0311,0.2682,0.148784,25.876,-309.719592,-309.712523,-309.711579,-309.750941,7
2930,COC1CN=CO1,2.269,54.06,-0.2581,0.0216,0.2798,0.11434,22.95,-361.72096,-361.714413,-361.713469,-361.751719,7
2931,OCC1CC=CC1,1.2533,64.79,-0.2329,0.0324,0.2653,0.14948,26.175,-309.725707,-309.718654,-309.71771,-309.756886,7
2932,OCC1CN=CO1,0.2522,53.21,-0.2532,0.0157,0.269,0.115004,23.111,-361.720799,-361.714321,-361.713377,-361.751625,7
2933,CCC1CCC=C1,0.158,72.92,-0.2336,0.0293,0.263,0.172837,27.585,-273.804223,-273.79686,-273.795915,-273.835715,7
2934,CCC1COC=N1,1.4447,60.92,-0.2467,0.0231,0.2697,0.13813,24.696,-325.796862,-325.78992,-325.788975,-325.828269,7
2935,CCC1OCC=C1,1.4309,66.13,-0.2295,0.0185,0.248,0.148569,26.074,-309.726463,-309.719311,-309.718367,-309.757828,7
2936,COC1CCC=C1,1.0223,66.37,-0.2424,0.0214,0.2639,0.14899,25.897,-309.719198,-309.712068,-309.711124,-309.750626,7
2937,COC1OCC=C1,0.8742,59.0,-0.2526,0.0095,0.2621,0.125089,24.232,-345.648365,-345.641555,-345.640611,-345.679359,7
2938,OCC1CCC=C1,1.3524,65.68,-0.2333,0.0308,0.2641,0.149484,26.255,-309.725786,-309.718666,-309.717722,-309.757038,7
2939,OCC1COC=N1,2.0715,53.63,-0.2525,0.0103,0.2628,0.115312,22.902,-361.720088,-361.713656,-361.712712,-361.750879,7
2940,OCC1OCC=C1,2.7074,58.53,-0.2359,0.0086,0.2445,0.125771,24.325,-345.649146,-345.64248,-345.641536,-345.680008,7
2941,CCC1CCCC1,0.0445,73.97,-0.3018,0.0824,0.3842,0.196559,29.179,-275.011437,-275.003477,-275.002533,-275.044853,7
2942,CCC1CCCO1,1.5051,67.58,-0.2373,0.087,0.3243,0.172677,27.56,-310.936083,-310.92849,-310.927546,-310.968383,7
2943,CCC1CCOC1,1.7513,67.0,-0.2377,0.0819,0.3196,0.172656,27.53,-310.930659,-310.922937,-310.921993,-310.963411,7
2944,CCC1COCO1,1.3458,60.01,-0.2521,0.088,0.34,0.14901,25.768,-346.857871,-346.850571,-346.849627,-346.889986,7
2945,CCC1OCCO1,1.013,60.6,-0.252,0.0914,0.3434,0.148817,25.885,-346.861837,-346.85444,-346.853496,-346.894088,7
2946,COC1CCCC1,0.9944,67.35,-0.2442,0.0835,0.3277,0.172772,27.409,-310.927319,-310.919791,-310.918846,-310.959816,7
2947,COC1CCCO1,0.6223,60.26,-0.2588,0.0883,0.3471,0.149473,25.596,-346.860243,-346.853079,-346.852134,-346.891881,7
2948,COC1CCOC1,1.7571,60.49,-0.2428,0.0833,0.3261,0.148863,25.756,-346.84548,-346.838181,-346.837237,-346.877461,7
2949,C1CCC(C1)CO,1.2649,66.99,-0.2615,0.0796,0.341,0.173243,27.846,-310.93254,-310.924915,-310.92397,-310.965141,7
2950,OCC1CCCO1,2.7781,59.91,-0.2453,0.0789,0.3242,0.150016,25.722,-346.859078,-346.852049,-346.851105,-346.890737,7
2951,OCC1CCOC1,1.7937,59.79,-0.2474,0.076,0.3234,0.149763,25.963,-346.852204,-346.844984,-346.844039,-346.883995,7
2952,OCC1COCO1,1.2012,52.62,-0.257,0.08,0.3371,0.126193,24.034,-382.77957,-382.772776,-382.771832,-382.810949,7
2953,C1COC(O1)CO,1.9197,52.89,-0.2475,0.0774,0.3248,0.12607,24.045,-382.782995,-382.776289,-382.775345,-382.813994,7
2954,N=C(C#N)N1CC1,5.2724,57.93,-0.2712,-0.0542,0.217,0.090591,22.907,-319.533364,-319.526791,-319.525847,-319.564171,7
2955,C#CC(=O)C1CC1,2.7833,62.62,-0.2632,-0.0572,0.206,0.100277,25.002,-307.285557,-307.278537,-307.277592,-307.317003,7
2956,O=C(C#C)C1CN1,2.6113,59.43,-0.2632,-0.07,0.1933,0.089284,23.843,-323.3247,-323.317917,-323.316972,-323.355724,7
2957,O=C(C#C)C1CO1,2.5384,53.87,-0.2701,-0.0702,0.1999,0.076125,23.321,-343.19939,-343.19264,-343.191695,-343.230417,7
2958,C#CC(=O)N1CC1,3.3752,58.9,-0.26,-0.0436,0.2164,0.088877,23.909,-323.330261,-323.32343,-323.322486,-323.361262,7
2959,C1CC1C(=O)C#N,4.1845,57.26,-0.2944,-0.0856,0.2088,0.089699,23.19,-323.386306,-323.379583,-323.378639,-323.417599,7
2960,O=C(C#N)C1CN1,2.7619,54.28,-0.2846,-0.0991,0.1856,0.078602,22.089,-339.423497,-339.416996,-339.416052,-339.454399,7
2961,O=C(C#N)C1CO1,3.6984,49.02,-0.3012,-0.1001,0.2011,0.065438,21.6,-359.29838,-359.29191,-359.290965,-359.329244,7
2962,C1CN1C(=O)C#N,4.6527,53.87,-0.2885,-0.0696,0.2189,0.078321,22.117,-339.431197,-339.424648,-339.423704,-339.462075,7
2963,N=C(C=O)N1CC1,2.9603,57.39,-0.2549,-0.0675,0.1874,0.101465,23.609,-340.611683,-340.604921,-340.603977,-340.642625,7
2964,C1CC1C(=O)C=O,4.3374,56.36,-0.2475,-0.0936,0.1539,0.100024,24.053,-344.454591,-344.447535,-344.446591,-344.486551,7
2965,O=CC(=O)C1CN1,1.1751,53.01,-0.2605,-0.1046,0.156,0.089362,22.838,-360.499843,-360.493115,-360.492171,-360.531087,7
2966,O=CC(=O)C1CO1,1.3167,48.39,-0.2586,-0.1017,0.157,0.076098,22.428,-380.372123,-380.365414,-380.364469,-380.403315,7
2967,C1CN1C(=O)C=O,2.2315,53.02,-0.2532,-0.0823,0.1709,0.088937,22.945,-360.50716,-360.50036,-360.499416,-360.538352,7
2968,CC(C#C)C1CC1,0.6542,69.83,-0.2568,0.0558,0.3126,0.146825,29.226,-272.539307,-272.531433,-272.530489,-272.571161,7
2969,CC(C#C)C1CO1,1.7064,62.09,-0.2582,0.0503,0.3085,0.123033,27.293,-308.460407,-308.452859,-308.451915,-308.491957,7
2970,CC(C#C)N1CC1,1.258,66.96,-0.2381,0.0464,0.2845,0.134931,28.178,-288.572051,-288.564392,-288.563448,-288.603615,7
2971,CC(C#N)C1CC1,4.0273,64.7,-0.3001,0.0365,0.3366,0.136666,27.095,-288.648476,-288.64097,-288.640026,-288.680157,7
2972,CC(C#N)C1CN1,3.1562,60.52,-0.2571,0.0244,0.2815,0.125626,25.97,-304.687547,-304.680263,-304.679319,-304.718937,7
2973,CC(C#N)C1CO1,4.0639,57.11,-0.2826,0.0301,0.3127,0.112773,25.223,-324.568345,-324.561138,-324.560194,-324.599765,7
2974,CC(C#N)N1CC1,4.2945,61.87,-0.2583,0.0265,0.2848,0.12467,26.125,-304.67974,-304.672433,-304.671489,-304.711129,7
2975,NC(C#N)C1CC1,4.6186,61.24,-0.2606,0.0246,0.2852,0.125753,26.658,-304.688358,-304.680956,-304.680012,-304.719921,7
2976,NC(C#N)C1CN1,4.5906,57.81,-0.2568,0.0152,0.272,0.114492,25.685,-320.725883,-320.718633,-320.717689,-320.75739,7
2977,NC(C#N)C1CO1,2.9294,53.65,-0.2749,0.0215,0.2964,0.102132,24.642,-340.610842,-340.603824,-340.602879,-340.642061,7
2978,OC(C#C)C1CC1,1.265,62.52,-0.2658,0.0299,0.2957,0.123487,27.81,-308.46104,-308.453483,-308.452539,-308.492593,7
2979,OC(C#C)C1CN1,2.3395,58.88,-0.2457,0.0185,0.2643,0.112535,26.678,-324.502042,-324.494694,-324.49375,-324.53337,7
2980,OC(C#C)C1CO1,1.4934,55.76,-0.2633,0.0211,0.2845,0.099181,26.277,-344.380468,-344.372977,-344.372033,-344.412267,7
2981,OC(C#N)C1CC1,3.5804,57.86,-0.2964,0.0131,0.3095,0.112983,25.907,-324.567513,-324.560217,-324.559273,-324.59913,7
2982,OC(C#N)C1CN1,1.8571,54.04,-0.2647,-0.0043,0.2604,0.102159,24.64,-340.606711,-340.599744,-340.5988,-340.637823,7
2983,OC(C#N)C1CO1,3.9166,50.79,-0.2884,-0.0014,0.287,0.088897,24.206,-360.485033,-360.477952,-360.477008,-360.516589,7
2984,CC(C=O)C1CC1,2.7391,64.92,-0.2424,-0.0173,0.2251,0.146661,28.11,-309.717869,-309.709909,-309.708964,-309.750647,7
2985,CC(C=O)C1CN1,2.0062,60.41,-0.2485,-0.0408,0.2077,0.135504,27.077,-325.753767,-325.746008,-325.745063,-325.786256,7
2986,CC(C=O)C1CO1,2.5321,56.88,-0.2542,-0.0281,0.2261,0.122855,26.269,-345.638117,-345.630505,-345.629561,-345.670338,7
2987,CC(C=O)N1CC1,2.574,61.76,-0.2482,-0.0238,0.2244,0.134829,27.104,-325.752244,-325.744499,-325.743555,-325.784676,7
2988,CN(C=O)C1CC1,3.8044,62.16,-0.2393,0.0279,0.2672,0.136585,26.632,-325.784331,-325.776816,-325.775871,-325.816093,7
2989,OC(C=O)C1CC1,2.1647,57.64,-0.2653,-0.0364,0.229,0.123958,25.927,-345.646841,-345.639691,-345.638747,-345.678239,7
2990,OC(C=O)C1CN1,1.5719,54.37,-0.2491,-0.0448,0.2043,0.113094,24.76,-361.687451,-361.680528,-361.679584,-361.718618,7
2991,OC(C=O)C1CO1,1.3857,50.82,-0.2762,-0.0452,0.231,0.099858,24.319,-381.56631,-381.559328,-381.558384,-381.597754,7
2992,CCC(=O)C1CC1,2.555,65.49,-0.2414,-0.0067,0.2347,0.147281,27.899,-309.736028,-309.728155,-309.727211,-309.768579,7
2993,CCC(=O)C1CN1,2.4043,61.98,-0.2556,-0.0214,0.2342,0.136271,26.782,-325.775843,-325.768181,-325.767237,-325.808102,7
2994,CCC(=O)C1CO1,1.9443,57.64,-0.2495,-0.025,0.2245,0.123043,26.323,-345.650717,-345.64309,-345.642146,-345.6831,7
2995,CCC(=O)N1CC1,2.9458,62.19,-0.2451,0.0086,0.2537,0.135759,26.875,-325.781464,-325.773682,-325.772737,-325.814425,7
2996,CNC(=O)C1CC1,3.3812,63.13,-0.2445,0.0356,0.2801,0.136938,27.203,-325.801512,-325.793735,-325.792791,-325.833888,7
2997,CNC(=O)C1CN1,3.5551,59.57,-0.2504,0.0203,0.2706,0.126015,26.044,-341.84212,-341.834558,-341.833614,-341.874262,7
2998,CNC(=O)C1CO1,2.5116,54.86,-0.2484,0.0172,0.2656,0.113102,25.275,-361.720206,-361.712809,-361.711865,-361.752122,7
2999,CNC(=O)N1CC1,2.8746,59.13,-0.241,0.0411,0.2821,0.125167,26.171,-341.842686,-341.834953,-341.834009,-341.875755,7
3000,COC(=O)C1CC1,1.5577,58.7,-0.2686,0.0161,0.2847,0.124709,25.703,-345.678871,-345.67147,-345.670526,-345.71073,7
3001,COC(=O)C1CN1,2.0534,55.23,-0.2585,0.0008,0.2592,0.113667,24.625,-361.717868,-361.710648,-361.709704,-361.749539,7
3002,COC(=O)C1CO1,1.8404,51.08,-0.2707,-0.0074,0.2633,0.100435,24.09,-381.591448,-381.584224,-381.58328,-381.62334,7
3003,COC(=O)N1CC1,2.2184,55.3,-0.2574,0.0324,0.2898,0.112985,24.717,-361.717972,-361.710635,-361.709691,-361.749881,7
3004,C1CC1C(=O)CO,3.8854,58.71,-0.2429,-0.0077,0.2352,0.123673,26.611,-345.649552,-345.64196,-345.641016,-345.681662,7
3005,OCC(=O)C1CN1,1.9444,55.35,-0.2666,-0.0386,0.228,0.113153,24.989,-361.698233,-361.691131,-361.690186,-361.729684,7
3006,OCC(=O)C1CO1,2.7472,50.95,-0.2697,-0.0424,0.2272,0.099946,24.51,-381.573048,-381.566008,-381.565063,-381.60446,7
3007,C1CN1C(=O)CO,3.8156,55.32,-0.2609,-0.0061,0.2548,0.112743,25.069,-361.704371,-361.697154,-361.69621,-361.736093,7
3008,CC(CO)C1CC1,1.3695,67.46,-0.2621,0.0794,0.3416,0.170683,30.547,-310.904304,-310.895919,-310.894975,-310.93685,7
3009,CC(CO)C1CO1,1.1263,60.39,-0.2646,0.0743,0.3389,0.146822,28.783,-346.826923,-346.818773,-346.817829,-346.859406,7
3010,CC(CO)N1CC1,2.567,64.44,-0.2445,0.0836,0.3281,0.159682,28.824,-326.943546,-326.93575,-326.934806,-326.975273,7
3011,CCC(C)C1CC1,0.0772,74.56,-0.271,0.0918,0.3627,0.194089,31.808,-274.982348,-274.973751,-274.972807,-275.015131,7
3012,CCC(C)C1CO1,1.6625,67.32,-0.2612,0.0863,0.3475,0.170474,29.897,-310.903412,-310.895116,-310.894172,-310.936101,7
3013,CCC(C)N1CC1,0.9629,71.47,-0.2292,0.0895,0.3188,0.182447,30.72,-291.01782,-291.009529,-291.008585,-291.05003,7
3014,CCC(O)C1CC1,1.5094,67.62,-0.2587,0.0769,0.3356,0.170534,30.648,-310.908741,-310.900329,-310.899385,-310.941423,7
3015,CCC(O)C1CN1,1.6872,64.08,-0.2454,0.0716,0.317,0.159414,29.594,-326.948771,-326.940517,-326.939573,-326.981511,7
3016,CCC(O)C1CO1,1.5106,60.38,-0.2641,0.0845,0.3486,0.147358,28.204,-346.834331,-346.82656,-346.825616,-346.866232,7
3017,COC(C)C1CC1,1.1516,67.92,-0.2484,0.0851,0.3334,0.170331,30.062,-310.898648,-310.890301,-310.889357,-310.93135,7
3018,COC(C)C1CN1,2.5209,64.15,-0.2359,0.0788,0.3146,0.159514,28.947,-326.940196,-326.932053,-326.931108,-326.97263,7
3019,COC(C)C1CO1,1.5588,60.83,-0.2546,0.0868,0.3415,0.146169,28.463,-346.819476,-346.811271,-346.810327,-346.852361,7
3020,OCC(O)C1CC1,2.5836,60.39,-0.2534,0.0657,0.3191,0.147887,28.675,-346.832402,-346.824584,-346.82364,-346.864458,7
3021,OCC(O)C1CN1,2.5245,56.7,-0.2379,0.0574,0.2953,0.137029,27.529,-362.873906,-362.866319,-362.865375,-362.905573,7
3022,OCC(O)C1CO1,2.3369,53.0,-0.2578,0.0721,0.3299,0.124578,26.288,-382.757134,-382.749909,-382.748965,-382.788458,7
3023,C#CC#CC1CC1,1.5218,78.14,-0.2295,-0.0116,0.2179,0.100641,25.782,-270.117027,-270.109946,-270.109002,-270.1481,7
3024,C#CC#CC1CN1,1.1151,74.59,-0.235,-0.0246,0.2103,0.089455,24.778,-286.154755,-286.147821,-286.146877,-286.185722,7
3025,C#CC#CC1CO1,1.6841,69.92,-0.2483,-0.0324,0.2159,0.076513,24.009,-306.032266,-306.025433,-306.024488,-306.063177,7
3026,C1CC1C#CC#N,5.7116,70.75,-0.2671,-0.0389,0.2282,0.090565,23.41,-286.218259,-286.211585,-286.210641,-286.249199,7
3027,N#CC#CC1CN1,4.0364,67.31,-0.2666,-0.0524,0.2142,0.079328,22.429,-302.254301,-302.247775,-302.246831,-302.285122,7
3028,N#CC#CC1CO1,4.5482,62.46,-0.2879,-0.0606,0.2274,0.066378,21.695,-322.130736,-322.124301,-322.123357,-322.1615,7
3029,C#CCCC1CC1,0.8334,70.36,-0.256,0.0595,0.3155,0.147281,28.521,-272.539126,-272.53132,-272.530376,-272.57135,7
3030,C#CCCC1CO1,1.7247,63.27,-0.2609,0.0557,0.3165,0.123299,26.76,-308.461475,-308.453901,-308.452956,-308.49365,7
3031,C#CCCN1CC1,1.2041,67.34,-0.2382,0.0571,0.2953,0.135577,27.406,-288.572843,-288.565246,-288.564302,-288.604811,7
3032,C#CCOC1CC1,0.9912,62.25,-0.2497,0.0331,0.2828,0.123115,26.902,-308.449457,-308.44201,-308.441066,-308.481426,7
3033,C1CC1CCC#N,4.2133,65.34,-0.2929,0.0386,0.3316,0.137117,26.378,-288.648179,-288.640754,-288.639809,-288.680231,7
3034,N#CCCC1CN1,2.9672,61.77,-0.2587,0.0331,0.2918,0.125976,25.36,-304.687053,-304.679807,-304.678863,-304.718938,7
3035,N#CCCC1CO1,4.048,58.28,-0.2835,0.0344,0.3179,0.113107,24.628,-324.569867,-324.562673,-324.561729,-324.601867,7
3036,C1CN1CCC#N,4.0252,62.41,-0.2529,0.0357,0.2886,0.125349,25.306,-304.681399,-304.674166,-304.673222,-304.713225,7
3037,C1CC1NCC#N,4.2414,62.18,-0.2382,0.024,0.2622,0.125443,25.874,-304.679494,-304.672165,-304.671221,-304.711474,7
3038,C1CC1OCC#N,3.1261,57.57,-0.2705,0.0117,0.2822,0.112811,24.866,-324.556404,-324.549316,-324.548372,-324.58816,7
3039,C1CC1C#CC=O,4.5074,68.89,-0.2592,-0.0553,0.2039,0.10068,24.452,-307.283919,-307.276675,-307.27573,-307.316063,7
3040,O=CC#CC1CN1,3.2824,65.65,-0.2613,-0.067,0.1943,0.089463,23.457,-323.32069,-323.313593,-323.312649,-323.352735,7
3041,O=CC#CC1CO1,2.8374,60.29,-0.2735,-0.0725,0.201,0.076472,22.741,-343.197784,-343.190762,-343.189818,-343.229868,7
3042,N=COCC1CN1,4.3285,60.99,-0.255,0.0206,0.2756,0.125215,25.286,-341.794931,-341.787459,-341.786515,-341.828061,7
3043,N=COCC1CO1,3.9173,56.06,-0.2595,0.0234,0.2829,0.112774,24.483,-361.677841,-361.670668,-361.669724,-361.709863,7
3044,C1CC1CCC=O,2.8081,65.69,-0.2475,-0.019,0.2284,0.147134,27.302,-309.71657,-309.708733,-309.707789,-309.749615,7
3045,O=CCCC1CO1,2.7579,58.69,-0.2522,-0.0231,0.2291,0.12322,25.526,-345.638912,-345.631336,-345.630392,-345.671797,7
3046,C1CN1CCC=O,2.5077,62.68,-0.2437,-0.0229,0.2208,0.135361,26.24,-325.749687,-325.742048,-325.741104,-325.782527,7
3047,C1CC1OCC=O,2.7776,58.49,-0.2564,-0.0281,0.2283,0.122454,26.008,-345.630398,-345.622739,-345.621795,-345.663361,7
3048,C1CC1CNC=O,3.7887,62.81,-0.2472,0.0338,0.281,0.137255,26.35,-325.789564,-325.782058,-325.781114,-325.822285,7
3049,O=CNCC1CN1,2.6756,59.32,-0.251,0.0266,0.2776,0.126098,25.336,-341.828533,-341.821205,-341.820261,-341.861001,7
3050,O=CNCC1CO1,2.4315,55.7,-0.2553,0.0268,0.2822,0.1133,24.551,-361.711854,-361.704617,-361.703673,-361.744375,7
3051,C1CC1COC=O,4.173,58.5,-0.2751,0.0098,0.285,0.124445,25.215,-345.660642,-345.653359,-345.652414,-345.692918,7
3052,O=COCC1CN1,4.49,56.09,-0.2613,0.0041,0.2654,0.113143,24.221,-361.698635,-361.691457,-361.690513,-361.731108,7
3053,O=COCC1CO1,5.013,51.44,-0.2756,0.0055,0.281,0.100407,23.526,-381.580932,-381.57388,-381.572936,-381.613012,7
3054,CC#CCC1CC1,0.1749,72.82,-0.24,0.0622,0.3022,0.1472,28.652,-272.549011,-272.540693,-272.539748,-272.583123,7
3055,CC#CCC1CN1,1.5139,69.35,-0.2416,0.053,0.2947,0.136067,27.618,-288.588657,-288.580524,-288.57958,-288.622553,7
3056,CC#CCC1CO1,1.6154,65.95,-0.2447,0.056,0.3007,0.123188,26.91,-308.470648,-308.462581,-308.461637,-308.504711,7
3057,CC#CCN1CC1,1.7018,68.66,-0.2328,0.0459,0.2787,0.135635,27.539,-288.581144,-288.573069,-288.572125,-288.615229,7
3058,CN=COC1CC1,2.8404,65.74,-0.2461,0.0253,0.2714,0.135256,27.016,-325.752207,-325.744458,-325.743513,-325.7847,7
3059,CCC#CC1CC1,0.1881,74.89,-0.2264,0.0559,0.2823,0.147771,28.446,-272.55058,-272.542466,-272.541522,-272.584403,7
3060,CCC#CC1CN1,1.9313,71.59,-0.2284,0.0381,0.2665,0.136611,27.43,-288.589622,-288.58162,-288.580676,-288.624359,7
3061,CCC#CC1CO1,2.098,67.62,-0.2459,0.0276,0.2735,0.123638,26.693,-308.468418,-308.460507,-308.459562,-308.503255,7
3062,C1CC1C#CCO,1.2051,68.15,-0.2372,0.0336,0.2708,0.124055,27.208,-308.465594,-308.457674,-308.456729,-308.498872,7
3063,OCC#CC1CN1,1.087,64.08,-0.2401,0.0181,0.2581,0.113277,26.052,-324.507184,-324.499522,-324.498578,-324.540168,7
3064,OCC#CC1CO1,1.4234,60.21,-0.2586,0.0101,0.2687,0.100258,25.335,-344.385642,-344.378053,-344.377109,-344.41872,7
3065,COC=NC1CC1,2.7958,68.37,-0.228,0.0232,0.2512,0.135415,27.069,-325.753541,-325.745664,-325.744719,-325.786356,7
3066,CCCCC1CC1,0.0991,75.32,-0.27,0.0935,0.3635,0.194549,31.089,-274.982287,-274.973701,-274.972757,-275.015656,7
3067,CCCCC1CO1,1.7189,68.41,-0.2619,0.0928,0.3547,0.170556,29.355,-310.905322,-310.896963,-310.896019,-310.93867,7
3068,CCCCN1CC1,1.0427,72.4,-0.2293,0.0912,0.3205,0.182828,30.002,-291.01602,-291.007622,-291.006678,-291.049188,7
3069,CCCOC1CC1,0.9425,68.81,-0.2419,0.0937,0.3356,0.170301,29.632,-310.899612,-310.891252,-310.890308,-310.932864,7
3070,CCOCC1CC1,0.8347,69.17,-0.2477,0.0925,0.3402,0.17062,29.383,-310.900102,-310.891764,-310.890819,-310.93337,7
3071,CCOCC1CN1,2.4705,65.76,-0.2439,0.0789,0.3228,0.159407,28.378,-326.939536,-326.931354,-326.93041,-326.972738,7
3072,CCOCC1CO1,2.38,62.22,-0.2558,0.085,0.3407,0.146546,27.672,-346.820834,-346.812737,-346.811792,-346.853967,7
3073,COCCC1CC1,1.0314,68.72,-0.2497,0.0927,0.3424,0.170876,29.269,-310.895183,-310.886862,-310.885917,-310.928318,7
3074,COCCC1CO1,1.1693,61.81,-0.2541,0.092,0.3461,0.146851,27.554,-346.817778,-346.809677,-346.808733,-346.850884,7
3075,COCCN1CC1,0.8903,65.71,-0.2335,0.0906,0.3241,0.159106,28.225,-326.92799,-326.919817,-326.918873,-326.961037,7
3076,C1CC1CCCO,1.311,68.07,-0.2614,0.0809,0.3423,0.171138,29.819,-310.902197,-310.89382,-310.892876,-310.935409,7
3077,OCCCC1CO1,2.7663,61.17,-0.2636,0.0781,0.3417,0.147127,28.091,-346.824942,-346.816785,-346.815841,-346.858128,7
3078,C1CN1CCCO,2.1266,65.16,-0.2311,0.0791,0.3102,0.159372,28.743,-326.93544,-326.927237,-326.926293,-326.968496,7
3079,C1CC1OCCO,2.0862,61.2,-0.2549,0.0864,0.3413,0.147517,27.846,-346.822341,-346.814544,-346.8136,-346.855126,7
3080,CC1C(C#C)N1C,1.1162,67.24,-0.2214,0.0357,0.2571,0.134592,28.931,-288.576123,-288.568173,-288.567229,-288.607726,7
3081,CC1C(C#N)N1C,3.1103,61.92,-0.247,0.0144,0.2614,0.124357,26.813,-304.683134,-304.675564,-304.674619,-304.714533,7
3082,CC1C(C)C1C#C,0.8589,70.45,-0.2372,0.0506,0.2879,0.146441,29.875,-272.545389,-272.537241,-272.536297,-272.57725,7
3083,CC1C(C)C1C#N,4.1687,65.07,-0.2805,0.0318,0.3122,0.136342,27.653,-288.654312,-288.646579,-288.645635,-288.685936,7
3084,CC1C(O)C1C#C,1.0958,63.3,-0.247,0.038,0.285,0.122715,28.552,-308.469258,-308.46136,-308.460415,-308.500958,7
3085,CC1C(O)C1C#N,3.8663,58.24,-0.2728,0.0259,0.2988,0.112695,26.332,-324.576679,-324.569261,-324.568317,-324.608009,7
3086,NC1C(N)C1C#N,4.0978,58.47,-0.2312,0.0328,0.2639,0.114855,26.523,-320.742924,-320.73563,-320.734686,-320.774012,7
3087,NC1C(O)C1C#N,3.0844,54.86,-0.24,0.0219,0.2619,0.101905,25.865,-340.620625,-340.613407,-340.612462,-340.6517,7
3088,OC1C(O)C1C#C,1.7487,56.18,-0.2365,0.0341,0.2706,0.09979,26.53,-344.391557,-344.384423,-344.383479,-344.42234,7
3089,OC1C(O)C1C#N,3.9556,51.05,-0.2633,0.0164,0.2797,0.089338,24.63,-360.498298,-360.491421,-360.490477,-360.529072,7
3090,CC1C(C)C1C=O,3.4656,65.88,-0.2409,-0.0154,0.2255,0.146881,28.598,-309.72185,-309.713874,-309.71293,-309.75387,7
3091,CC1C(C)N1C=O,3.6991,62.39,-0.2453,0.0109,0.2562,0.135375,27.489,-325.778444,-325.770619,-325.769675,-325.810257,7
3092,CC1C(C=O)N1C,1.5462,62.96,-0.2295,-0.0343,0.1952,0.135102,27.546,-325.754527,-325.74683,-325.745886,-325.785862,7
3093,CC1C(O)C1C=O,2.8114,58.86,-0.2413,-0.0186,0.2227,0.123474,27.134,-345.645491,-345.637911,-345.636967,-345.677107,7
3094,OC1C(O)C1C=O,4.7121,51.54,-0.2388,-0.018,0.2208,0.099911,25.567,-381.565482,-381.558319,-381.557374,-381.596758,7
3095,CC1C(C)C1CO,1.293,67.68,-0.2528,0.0758,0.3286,0.170521,31.082,-310.902165,-310.893498,-310.892554,-310.935068,7
3096,CC1C(CO)N1C,2.6145,64.56,-0.213,0.0694,0.2823,0.158394,30.324,-326.934229,-326.925641,-326.924697,-326.967046,7
3097,CC1C(O)C1CO,3.1278,59.99,-0.2484,0.0595,0.3079,0.147716,29.262,-346.829652,-346.821618,-346.820674,-346.861644,7
3098,CCC1C(C)C1C,0.0542,74.57,-0.2567,0.0813,0.338,0.193921,32.396,-274.98231,-274.973411,-274.972467,-275.015306,7
3099,CCC1C(C)C1O,1.2562,67.5,-0.2439,0.0618,0.3056,0.170293,31.08,-310.906869,-310.898251,-310.897306,-310.93973,7
3100,CCC1C(C)N1C,1.3477,71.3,-0.2101,0.0791,0.2892,0.18193,31.58,-291.01497,-291.006175,-291.005231,-291.047962,7
3101,CCC1C(O)C1O,2.3714,59.94,-0.2337,0.0454,0.2792,0.146941,29.493,-346.830674,-346.822573,-346.821629,-346.862915,7
3102,CCN1C(C)C1C,1.2798,71.65,-0.2105,0.0801,0.2906,0.181804,31.671,-291.017996,-291.00923,-291.008286,-291.050839,7
3103,COC1C(C)C1C,0.9979,67.93,-0.2335,0.0804,0.3139,0.16992,30.7,-310.897519,-310.888879,-310.887935,-310.930154,7
3104,COC1C(C)C1O,1.8025,60.74,-0.2271,0.0678,0.2949,0.146597,29.127,-346.819711,-346.811482,-346.810538,-346.85215,7
3105,COC1C(O)C1O,1.5322,53.1,-0.2302,0.0584,0.2886,0.12384,27.053,-382.743932,-382.736505,-382.735561,-382.775141,7
3106,OCC1C(O)C1O,3.1461,52.66,-0.2372,0.0387,0.276,0.124459,27.568,-382.751274,-382.743801,-382.742857,-382.782637,7
3107,C#CC12CC1CC2,0.8024,68.7,-0.2301,0.0401,0.2702,0.125016,25.23,-271.323089,-271.316622,-271.315678,-271.353031,7
3108,C#CC12CC1CO2,1.9075,61.56,-0.2315,0.0154,0.2469,0.100829,23.606,-307.234503,-307.228334,-307.22739,-307.264216,7
3109,C#CC12CC1OC2,1.0367,61.08,-0.2346,0.0298,0.2644,0.100889,23.651,-307.235414,-307.229222,-307.228278,-307.26516,7
3110,C#CC12CCC1N2,1.8787,64.9,-0.2432,0.0319,0.275,0.113648,24.245,-287.362939,-287.35666,-287.355716,-287.392753,7
3111,C#CC12CCC1O2,1.885,61.33,-0.2444,0.0194,0.2638,0.100677,23.691,-307.243079,-307.236869,-307.235925,-307.27285,7
3112,C#CC12CN1CC2,1.6551,64.85,-0.2335,0.0191,0.2526,0.113408,24.239,-287.358011,-287.351719,-287.350774,-287.387818,7
3113,N#CC12CC1CC2,4.3164,62.83,-0.27,0.0185,0.2885,0.115034,22.927,-287.430903,-287.424845,-287.423901,-287.460649,7
3114,N#CC12CC1CN2,4.8783,59.33,-0.2496,0.0061,0.2557,0.103516,22.216,-303.464433,-303.458533,-303.457589,-303.494022,7
3115,N#CC12CC1CO2,4.5933,55.81,-0.2627,-0.0086,0.2541,0.090625,21.459,-323.338627,-323.33283,-323.331885,-323.368166,7
3116,N#CC12CC1NC2,3.4012,59.48,-0.2387,0.0134,0.252,0.103622,22.294,-303.462312,-303.456371,-303.455427,-303.49196,7
3117,N#CC12CC1OC2,2.8514,55.57,-0.2656,0.0062,0.2717,0.090796,21.405,-323.341413,-323.335616,-323.334672,-323.370971,7
3118,N#CC12CCC1N2,5.0232,59.16,-0.2811,0.0091,0.2902,0.103498,22.081,-303.469034,-303.463127,-303.462183,-303.498673,7
3119,N#CC12CCC1O2,4.2491,55.72,-0.2801,-0.0046,0.2755,0.090424,21.581,-323.346816,-323.340968,-323.340024,-323.376413,7
3120,N#CC12CN1CC2,4.5343,59.04,-0.2626,-0.0035,0.2591,0.103247,22.067,-303.463214,-303.457301,-303.456357,-303.492835,7
3121,O=CC12CC1CC2,3.1528,63.08,-0.2438,-0.0175,0.2263,0.125386,23.798,-308.504896,-308.498548,-308.497604,-308.535055,7
3122,O=CC12CC1CO2,4.2932,56.17,-0.2476,-0.0289,0.2186,0.101102,22.266,-344.41385,-344.407777,-344.406833,-344.443793,7
3123,O=CC12CC1OC2,2.5431,55.79,-0.25,-0.0287,0.2213,0.101207,22.28,-344.416076,-344.409974,-344.409029,-344.446067,7
3124,O=CC12CCC1N2,3.1305,59.07,-0.2489,-0.0278,0.2211,0.113991,22.954,-324.545574,-324.539374,-324.53843,-324.575624,7
3125,O=CC12CCC1O2,3.8186,55.65,-0.258,-0.0428,0.2152,0.100675,22.479,-344.418857,-344.412632,-344.411687,-344.449038,7
3126,O=CC12CN1CC2,2.8079,58.94,-0.2475,-0.033,0.2145,0.113671,22.952,-324.538764,-324.532538,-324.531594,-324.568849,7
3127,CCC12CC1CC2,0.298,71.28,-0.2428,0.0885,0.3313,0.172289,27.7,-273.763117,-273.755893,-273.754949,-273.794168,7
3128,CCC12CC1CO2,1.5483,64.27,-0.2286,0.0804,0.309,0.148155,26.245,-309.680919,-309.673922,-309.672978,-309.71184,7
3129,CCC12CC1OC2,1.9094,63.79,-0.229,0.0737,0.3027,0.148139,26.188,-309.676327,-309.669328,-309.668384,-309.707325,7
3130,CCC12CCC1O2,1.7879,64.07,-0.244,0.0844,0.3285,0.147918,26.395,-309.689612,-309.682542,-309.681597,-309.720655,7
3131,COC12CC1CC2,0.8862,64.45,-0.2412,0.0988,0.34,0.148228,26.199,-309.67641,-309.669404,-309.668459,-309.707299,7
3132,COC12CC1OC2,2.1144,57.1,-0.2334,0.0735,0.3069,0.124074,24.706,-345.587398,-345.580628,-345.579683,-345.618134,7
3133,OCC12CC1CC2,1.5121,64.04,-0.249,0.0773,0.3263,0.149084,26.304,-309.684377,-309.677443,-309.676499,-309.715185,7
3134,OCC12CC1CO2,1.1477,56.76,-0.2347,0.0678,0.3025,0.124921,24.847,-345.599182,-345.592488,-345.591544,-345.629898,7
3135,OCC12CC1OC2,1.5683,56.71,-0.237,0.0655,0.3025,0.124966,24.762,-345.597078,-345.590396,-345.589451,-345.627749,7
3136,OCC12CCC1N2,1.9189,60.28,-0.2503,0.0752,0.3255,0.137977,25.253,-325.729141,-325.722403,-325.721459,-325.759976,7
3137,OCC12CCC1O2,1.8523,56.81,-0.2571,0.0709,0.328,0.124887,24.817,-345.609914,-345.603221,-345.602277,-345.640641,7
3138,OCC12CN1CC2,1.6216,60.2,-0.2365,0.0631,0.2996,0.1375,25.42,-325.721867,-325.715062,-325.714117,-325.752653,7
3139,N=C1NCC11CO1,3.8807,56.5,-0.2387,0.0132,0.2518,0.102214,23.089,-340.594424,-340.588205,-340.587261,-340.624335,7
3140,N=C1OCC11CC1,2.6185,59.32,-0.2562,0.0256,0.2819,0.114358,23.187,-324.559213,-324.553035,-324.552091,-324.589151,7
3141,N=C1OCC11CN1,1.402,55.86,-0.2588,0.011,0.2698,0.103161,22.242,-340.600021,-340.594014,-340.59307,-340.629822,7
3142,N=C1OCC11CO1,2.7418,52.25,-0.2727,-0.0005,0.2721,0.090153,21.568,-360.476593,-360.470684,-360.469739,-360.506347,7
3143,C1CC2(C1=O)CC2,2.8435,62.57,-0.2365,-0.0174,0.2191,0.12479,24.532,-308.517192,-308.510593,-308.509649,-308.547837,7
3144,O=C1CCC11CN1,1.9062,59.26,-0.2453,-0.031,0.2143,0.113689,23.522,-324.557383,-324.550994,-324.55005,-324.587751,7
3145,O=C1CCC11CO1,3.2759,55.14,-0.2457,-0.0403,0.2054,0.10069,22.892,-344.433965,-344.427666,-344.426722,-344.464308,7
3146,C1CC12C(=O)CN2,2.4703,59.03,-0.233,-0.0234,0.2096,0.113429,23.835,-324.552283,-324.545877,-324.544932,-324.582574,7
3147,C1CC12C(=O)CO2,1.2613,55.68,-0.2499,-0.0309,0.219,0.100607,23.0,-344.431636,-344.425383,-344.424439,-344.461754,7
3148,C1CC12CNC2=O,3.6082,58.89,-0.2467,0.0348,0.2815,0.114095,23.844,-324.582904,-324.576296,-324.575352,-324.613702,7
3149,O=C1NCC11CN1,2.6318,55.37,-0.2506,0.0202,0.2707,0.103059,22.831,-340.623533,-340.617191,-340.616247,-340.653829,7
3150,O=C1NCC11CO1,4.0641,51.6,-0.2514,0.0095,0.2609,0.090134,22.144,-360.500454,-360.494253,-360.493309,-360.530581,7
3151,C1CC12COC2=O,4.2306,54.36,-0.2723,0.0079,0.2802,0.102442,22.095,-344.464151,-344.458132,-344.457188,-344.49402,7
3152,O=C1OCC11CN1,2.9514,51.04,-0.2739,-0.0074,0.2665,0.091204,21.158,-360.503577,-360.497732,-360.496788,-360.533302,7
3153,O=C1OCC11CO1,3.9226,47.31,-0.2787,-0.0192,0.2595,0.078248,20.488,-380.379743,-380.373998,-380.373053,-380.409415,7
3154,CC1CCC11CC1,0.1622,71.38,-0.2602,0.0929,0.3531,0.171871,28.11,-273.764529,-273.757266,-273.756322,-273.7955,7
3155,CC1CCC11CO1,1.7835,64.01,-0.2548,0.0774,0.3322,0.148019,26.427,-309.691591,-309.684615,-309.683671,-309.722307,7
3156,CC1COC11CC1,1.7269,64.09,-0.2234,0.0832,0.3067,0.14773,26.61,-309.686189,-309.679072,-309.678127,-309.717384,7
3157,CC1OCC11CC1,1.7056,64.14,-0.2394,0.0785,0.3179,0.147975,26.423,-309.686797,-309.679749,-309.678805,-309.7177,7
3158,CC1OCC11CN1,1.9755,60.61,-0.2437,0.0663,0.31,0.136777,25.499,-325.728271,-325.721387,-325.720442,-325.759062,7
3159,CC1OCC11CO1,1.7005,56.96,-0.2524,0.076,0.3285,0.123995,24.784,-345.611057,-345.604272,-345.603328,-345.641782,7
3160,OC1CCC11CC1,1.4468,64.24,-0.2519,0.0811,0.3331,0.148659,26.723,-309.691414,-309.684511,-309.683567,-309.721991,7
3161,OC1CCC11CN1,1.4489,60.66,-0.24,0.0723,0.3123,0.137544,25.769,-325.733758,-325.727043,-325.726099,-325.764144,7
3162,OC1CCC11CO1,2.1637,57.22,-0.2548,0.0587,0.3135,0.124445,25.278,-345.615452,-345.608685,-345.607741,-345.645963,7
3163,OC1COC11CC1,2.3565,57.47,-0.227,0.0623,0.2893,0.124141,25.45,-345.60867,-345.601807,-345.600863,-345.639452,7
3164,C1CC12CC=CC2,0.0532,68.79,-0.2324,0.032,0.2643,0.149819,24.753,-272.582516,-272.576189,-272.575245,-272.613041,7
3165,C1CC12CN=CO2,1.7383,57.52,-0.2361,0.0237,0.2598,0.114788,22.122,-324.573338,-324.567462,-324.566518,-324.603184,7
3166,C1OC11CC=CC1,1.7581,61.59,-0.2443,0.024,0.2683,0.125783,23.201,-308.508949,-308.502907,-308.501962,-308.538944,7
3167,C1CC2(CC2)C=C1,0.156,70.45,-0.2177,0.03,0.2477,0.15001,24.898,-272.584377,-272.578022,-272.577078,-272.614577,7
3168,C1CC12COC=N2,1.4295,58.37,-0.2303,0.0217,0.252,0.115066,22.049,-324.57501,-324.569147,-324.568203,-324.60479,7
3169,C1CC12C=CCO2,1.3594,64.2,-0.2095,0.0172,0.2267,0.125467,23.577,-308.503515,-308.497387,-308.496443,-308.533442,7
3170,C1NC11CCC=C1,1.4223,67.27,-0.2207,0.0178,0.2385,0.138778,23.965,-288.627624,-288.621359,-288.620415,-288.658252,7
3171,C1OC11CCC=C1,1.954,62.9,-0.2399,0.012,0.2519,0.125993,23.232,-308.510782,-308.504627,-308.503682,-308.541284,7
3172,C1CCC2(C1)CC2,0.217,70.68,-0.2584,0.093,0.3514,0.173923,26.286,-273.789697,-273.783023,-273.782079,-273.820672,7
3173,C1CC2(CC2)OC1,1.4498,64.06,-0.2241,0.0877,0.3118,0.149675,24.899,-309.711101,-309.704582,-309.703638,-309.742434,7
3174,C1CC12CCOC2,1.5853,63.73,-0.2405,0.0931,0.3336,0.149924,24.69,-309.7076,-309.701045,-309.700101,-309.738517,7
3175,C1CC12COCO2,1.3114,56.71,-0.2477,0.0883,0.336,0.125896,23.157,-345.632155,-345.625882,-345.624937,-345.662711,7
3176,C1NC11CCOC1,1.5348,60.04,-0.2396,0.075,0.3146,0.138827,23.716,-325.748612,-325.742299,-325.741355,-325.779277,7
3177,C1CCC2(C1)CO2,1.809,63.41,-0.2542,0.0787,0.3329,0.149795,24.757,-309.716743,-309.710295,-309.709351,-309.747471,7
3178,C1OC11CCOC1,2.3131,56.37,-0.2487,0.0776,0.3263,0.125921,23.074,-345.632413,-345.626201,-345.625257,-345.662883,7
3179,CC1(CC1)C2CC2,0.038,71.21,-0.2431,0.0878,0.3309,0.171599,28.88,-273.759553,-273.752083,-273.751139,-273.790974,7
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3208,OC1C2CC2C1=O,2.0937,54.13,-0.2324,-0.018,0.2145,0.101504,23.213,-344.434827,-344.42854,-344.427595,-344.464919,7
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3210,OC1C2CN2C1=O,2.6297,50.0,-0.2431,-0.0216,0.2216,0.089909,22.322,-360.47888,-360.472707,-360.471763,-360.508877,7
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3212,OC1C2OC2C1=O,2.4229,46.88,-0.2435,-0.0401,0.2034,0.076681,21.899,-380.343633,-380.337397,-380.336452,-380.373905,7
3213,CC1C(O)C2CN12,1.8961,59.79,-0.2297,0.0626,0.2923,0.136937,26.024,-325.725274,-325.718383,-325.717439,-325.755702,7
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3295,OC1CN2CCC12,1.5127,59.65,-0.2097,0.0599,0.2697,0.138048,24.264,-325.720699,-325.714314,-325.71337,-325.751034,7
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3300,C#CC1OC2CC12,1.7893,59.01,-0.24,0.0194,0.2595,0.100897,23.254,-307.229313,-307.22321,-307.222265,-307.259085,7
3301,N#CC1CC2CC12,4.267,60.9,-0.2823,0.0287,0.311,0.115116,22.59,-287.425634,-287.419648,-287.418704,-287.455431,7
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3311,O=CC1CC2OC12,3.1831,54.12,-0.2437,-0.0274,0.2163,0.100985,22.135,-344.415609,-344.409456,-344.408512,-344.446015,7
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3315,CN=C1OC2CC12,2.1361,60.78,-0.2492,0.0232,0.2724,0.11326,23.519,-324.538807,-324.532321,-324.531377,-324.569272,7
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3321,COC1CC2OC12,2.6981,57.17,-0.2488,0.0782,0.327,0.12421,24.217,-345.595084,-345.588404,-345.58746,-345.62583,7
3322,COC1CN2CC12,1.6101,60.57,-0.2336,0.0728,0.3064,0.137081,24.728,-325.712603,-325.705857,-325.704912,-325.743374,7
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3326,OCC1CC2OC12,0.861,56.45,-0.2522,0.0766,0.3287,0.124842,24.599,-345.602645,-345.59596,-345.595016,-345.633338,7
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3329,C1C2CC=CCC12,0.2635,68.36,-0.2339,0.0323,0.2662,0.151278,23.938,-272.58837,-272.582411,-272.581467,-272.617854,7
3330,C1C2CN=COC12,2.0687,56.89,-0.2448,0.0288,0.2736,0.116021,21.319,-324.569596,-324.564018,-324.563074,-324.598961,7
3331,C1C=CCC2OC12,1.7753,61.3,-0.2427,0.027,0.2697,0.127096,22.342,-308.516378,-308.510652,-308.509708,-308.545741,7
3332,C1C2CCC=CC12,0.3615,68.45,-0.2209,0.0256,0.2465,0.151545,23.936,-272.588302,-272.582429,-272.581485,-272.617557,7
3333,C1C2COC=NC12,2.1283,57.21,-0.2332,0.0193,0.2525,0.116209,21.259,-324.571081,-324.565527,-324.564583,-324.600322,7
3334,C1C2OCC=CC12,1.0772,61.38,-0.2195,0.0161,0.2356,0.127035,22.627,-308.499978,-308.494276,-308.493332,-308.529167,7
3335,C1CC2NC2C=C1,1.521,65.22,-0.2325,0.0173,0.2498,0.139988,23.176,-288.625728,-288.619884,-288.61894,-288.655174,7
3336,C1CC2OC2C=C1,1.7624,61.07,-0.2386,0.0027,0.2413,0.127322,22.359,-308.51439,-308.508741,-308.507797,-308.54353,7
3337,C1C2CCCCC12,0.1651,69.85,-0.2589,0.0837,0.3426,0.175335,25.401,-273.791878,-273.785636,-273.784692,-273.82161,7
3338,C1C2CCCOC12,1.3176,62.71,-0.2232,0.0826,0.3058,0.151039,24.068,-309.705858,-309.699808,-309.698863,-309.735499,7
3339,C1C2CCOCC12,1.3359,63.15,-0.245,0.0851,0.3301,0.15149,23.686,-309.710338,-309.704381,-309.703437,-309.739883,7
3340,C1C2COCCN12,1.3507,59.84,-0.2189,0.078,0.2969,0.13957,22.876,-325.739818,-325.73398,-325.733035,-325.769247,7
3341,C1C2COCOC12,1.706,55.48,-0.2389,0.0752,0.3142,0.12736,22.233,-345.627545,-345.62183,-345.620885,-345.656926,7
3342,C1C2OCCOC12,0.4014,56.33,-0.2282,0.0811,0.3093,0.126679,22.633,-345.620593,-345.614769,-345.613825,-345.650061,7
3343,C1CC2NC2CO1,2.616,60.01,-0.2407,0.0718,0.3125,0.139997,22.899,-325.751822,-325.745995,-325.74505,-325.781272,7
3344,C1CC2OC2CO1,1.1028,56.06,-0.2517,0.0816,0.3333,0.127246,22.179,-345.63757,-345.631836,-345.630892,-345.666945,7
3345,C1CCC2OC2C1,1.7664,62.87,-0.257,0.0863,0.3433,0.151252,23.783,-309.722894,-309.716893,-309.715949,-309.752474,7
3346,C1CC2=CCCC12,0.3901,70.63,-0.2207,0.0257,0.2464,0.150774,23.76,-272.569586,-272.563644,-272.5627,-272.599063,7
3347,C1CC2=CCOC12,1.4778,63.53,-0.2261,0.0098,0.2359,0.12671,22.194,-308.486071,-308.48036,-308.479416,-308.515392,7
3348,C1OC2=NCCC12,3.6718,57.59,-0.2479,0.0183,0.2662,0.115969,21.01,-324.551432,-324.546003,-324.545059,-324.580464,7
3349,C1OC2CCC=C12,1.5291,62.88,-0.2364,0.0068,0.2431,0.126944,22.11,-308.482454,-308.476776,-308.475832,-308.511729,7
3350,C1CC2C=CCC12,0.154,68.34,-0.2333,0.0284,0.2618,0.151198,23.235,-272.586248,-272.580455,-272.579511,-272.615671,7
3351,C1CC2N=COC12,1.6316,56.24,-0.2434,0.0202,0.2636,0.116148,20.542,-324.579188,-324.573788,-324.572844,-324.60855,7
3352,C1OC2C=CCC12,1.962,60.74,-0.2393,0.0121,0.2514,0.127561,21.461,-308.507458,-308.501926,-308.500982,-308.53674,7
3353,C1OC2CC=CC12,1.5865,61.33,-0.2424,0.019,0.2614,0.127465,21.483,-308.509197,-308.503694,-308.50275,-308.538358,7
3354,C1CC2CCCC12,0.1229,69.6,-0.2791,0.0813,0.3604,0.174935,24.855,-273.793804,-273.78761,-273.786665,-273.823765,7
3355,C1CC2COCC12,1.5043,62.84,-0.2478,0.0809,0.3287,0.151225,23.05,-309.71344,-309.707473,-309.706529,-309.743542,7
3356,C1CC2OCCC12,1.4217,62.57,-0.241,0.0792,0.3202,0.151034,23.288,-309.71603,-309.710056,-309.709112,-309.74596,7
3357,C1CC2OCOC12,1.3699,55.45,-0.2539,0.0748,0.3287,0.127117,21.671,-345.640969,-345.635252,-345.634308,-345.670726,7
3358,C1OC2CCCC12,1.8008,62.84,-0.2418,0.0799,0.3217,0.151257,23.111,-309.714008,-309.708041,-309.707097,-309.74393,7
3359,C1OC2CCOC12,0.8175,55.74,-0.2493,0.0824,0.3317,0.127402,21.504,-345.639354,-345.633745,-345.632801,-345.668723,7
3360,C1OC2COCC12,1.5944,55.73,-0.2517,0.0738,0.3256,0.127483,21.364,-345.630685,-345.624966,-345.624022,-345.660445,7
3361,CC1C2CC=CC12,0.182,68.23,-0.2226,0.0239,0.2465,0.150086,24.896,-272.583285,-272.577007,-272.576063,-272.612962,7
3362,CC1C2OC=NC12,1.5316,56.05,-0.2404,0.0155,0.2559,0.115004,22.07,-324.570823,-324.564927,-324.563983,-324.600436,7
3363,OC1C2CC=CC12,1.5547,60.78,-0.2241,0.0105,0.2346,0.126718,23.375,-308.507517,-308.501684,-308.500739,-308.536745,7
3364,OC1C2OC=NC12,1.0961,48.93,-0.2445,0.0112,0.2557,0.091236,20.837,-360.491873,-360.486181,-360.485237,-360.521353,7
3365,CC1C2CCCC12,0.1055,69.99,-0.2561,0.0816,0.3377,0.173954,26.535,-273.788787,-273.781858,-273.780913,-273.819526,7
3366,CC1C2CCOC12,1.4292,63.14,-0.2325,0.0855,0.318,0.149928,24.848,-309.706892,-309.700356,-309.699412,-309.737153,7
3367,CC1C2COCC12,1.5097,63.28,-0.2432,0.0839,0.327,0.150344,24.648,-309.711438,-309.705034,-309.70409,-309.741359,7
3368,CC1C2OCOC12,1.1028,56.14,-0.2459,0.0922,0.3381,0.125739,23.289,-345.627428,-345.621103,-345.620159,-345.65761,7
3369,CN1C2COCC12,0.6726,60.18,-0.2211,0.0921,0.3133,0.13835,23.779,-325.743746,-325.737463,-325.736519,-325.773566,7
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3371,OC1C2CCOC12,1.8339,55.6,-0.237,0.0763,0.3133,0.126788,23.129,-345.631797,-345.62584,-345.624895,-345.661395,7
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3373,OC1C2OCOC12,2.0945,48.74,-0.2358,0.0721,0.3079,0.102463,21.706,-381.546975,-381.541197,-381.540253,-381.576442,7
3374,C#CC1C2CCC12,0.917,66.34,-0.2419,0.0512,0.2931,0.125337,24.69,-271.318448,-271.31211,-271.311165,-271.348321,7
3375,C#CC1C2CCN12,1.5269,62.8,-0.2312,0.0307,0.2619,0.113723,23.755,-287.354343,-287.348169,-287.347224,-287.384054,7
3376,C#CC1C2COC12,1.8553,59.4,-0.2336,0.0469,0.2806,0.101168,23.096,-307.23037,-307.224276,-307.223332,-307.260121,7
3377,N#CC1C2CCC12,4.246,60.97,-0.287,0.0317,0.3186,0.115172,22.519,-287.426878,-287.42091,-287.419966,-287.456595,7
3378,N#CC1C2CCN12,3.2387,57.49,-0.2584,0.0084,0.2668,0.103421,21.68,-303.460335,-303.45451,-303.453565,-303.489897,7
3379,N#CC1C2COC12,4.8281,54.13,-0.2616,0.0255,0.2871,0.090952,20.958,-323.337623,-323.331899,-323.330955,-323.367202,7
3380,O=CC1C2CCC12,3.4535,61.75,-0.2378,-0.0185,0.2192,0.125638,23.508,-308.494487,-308.488209,-308.487265,-308.524703,7
3381,O=CC1C2CCN12,1.8446,58.4,-0.2445,-0.0377,0.2067,0.113849,22.571,-324.530103,-324.523969,-324.523025,-324.56007,7
3382,O=CC1C2COC12,3.413,54.62,-0.238,-0.0235,0.2145,0.101444,21.94,-344.408452,-344.402404,-344.40146,-344.43855,7
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3389,OCC1C2CCN12,2.2156,59.69,-0.2318,0.0622,0.294,0.1378,25.095,-325.714378,-325.707654,-325.70671,-325.745187,7
3390,OCC1C2COC12,2.032,56.23,-0.2407,0.0659,0.3067,0.125458,24.295,-345.594203,-345.587602,-345.586658,-345.625074,7
3391,CC1C2CC(=O)C12,3.2892,61.4,-0.2381,-0.0083,0.2297,0.12498,24.491,-308.511516,-308.505052,-308.504108,-308.541725,7
3392,CC1C2CC(=O)N12,3.9067,57.24,-0.2442,-0.0095,0.2346,0.113444,23.592,-324.559324,-324.553021,-324.552077,-324.589309,7
3393,CC1C2N1CC2=O,2.4413,57.93,-0.2426,-0.0246,0.2179,0.113219,23.629,-324.546164,-324.539845,-324.538901,-324.576233,7
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3396,CC1C2OC(=O)C12,4.1705,53.61,-0.277,0.0002,0.2772,0.101656,22.484,-344.451793,-344.445734,-344.44479,-344.481615,7
3397,CN1C2CC(=O)C12,2.3623,58.09,-0.2301,-0.0213,0.2088,0.113029,23.601,-324.540084,-324.533737,-324.532793,-324.570221,7
3398,OC1C2CC(=O)C12,2.9846,54.25,-0.2398,-0.0092,0.2306,0.101488,23.131,-344.436248,-344.430123,-344.429179,-344.466124,7
3399,OC1C2NC(=O)C12,4.8776,50.58,-0.2453,0.0078,0.2531,0.090613,22.168,-360.491959,-360.486079,-360.485135,-360.521498,7
3400,OC1C2OC(=N)C12,2.4004,51.56,-0.256,0.0095,0.2654,0.090176,22.068,-360.469577,-360.46378,-360.462836,-360.499053,7
3401,OC1C2OC(=O)C12,3.5322,46.57,-0.272,-0.01,0.262,0.078161,21.011,-380.373569,-380.367951,-380.367007,-380.402953,7
3402,CC1C2C(O)CN12,1.7535,60.18,-0.2295,0.0584,0.2879,0.137174,25.902,-325.722723,-325.715923,-325.714979,-325.75301,7
3403,CC1C2CC(C)C12,0.2062,70.86,-0.2466,0.0862,0.3328,0.172249,28.083,-273.75753,-273.750304,-273.749359,-273.788179,7
3404,CC1C2CC(O)C12,1.4069,63.84,-0.2486,0.0728,0.3214,0.148813,26.752,-309.685651,-309.678728,-309.677784,-309.716021,7
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3627,C1C2C3C2C2C1C32,0.0269,61.98,-0.2174,0.0936,0.3111,0.128173,20.053,-271.336957,-271.332362,-271.331418,-271.364834,7
3628,C1C2C3C2C2C3N12,1.5918,58.27,-0.2245,0.0769,0.3013,0.116509,19.106,-287.377993,-287.373525,-287.372581,-287.405796,7
3629,C1C2C3C2N2C1C32,1.8073,58.21,-0.2228,0.0788,0.3016,0.116555,19.09,-287.379629,-287.375147,-287.374203,-287.407453,7
3630,O1C2C3C2C2C1C32,1.3042,54.11,-0.2327,0.0888,0.3214,0.104154,18.428,-307.253245,-307.248943,-307.247999,-307.280943,7
3631,C#Cc1ccn[nH]1,1.7242,62.04,-0.2345,-0.0213,0.2132,0.080327,21.341,-302.288351,-302.282618,-302.281674,-302.317702,7
3632,C#Cc1ccno1,2.9145,58.81,-0.2528,-0.0485,0.2043,0.067023,20.275,-322.135917,-322.130368,-322.129423,-322.165183,7
3633,C#Cc1cnn[nH]1,4.0454,58.04,-0.2523,-0.0389,0.2135,0.068171,20.287,-318.323005,-318.317441,-318.316496,-318.352268,7
3634,C#Cc1cnno1,3.7751,55.07,-0.2707,-0.0699,0.2007,0.05461,19.651,-338.17596,-338.170482,-338.169538,-338.205178,7
3635,C#Cc1c[nH]nc1,2.2269,60.69,-0.2281,-0.0002,0.228,0.08027,21.484,-302.288055,-302.282301,-302.281357,-302.31742,7
3636,C#Cc1c[nH]nn1,4.3471,57.1,-0.2438,-0.015,0.2288,0.068028,20.396,-318.32151,-318.315953,-318.315009,-318.350741,7
3637,C#Cc1cnoc1,2.4093,56.59,-0.2496,-0.0317,0.2179,0.066987,20.451,-322.135797,-322.130212,-322.129268,-322.165112,7
3638,C#Cc1conn1,3.3419,53.58,-0.2604,-0.0535,0.2069,0.054277,20.031,-338.175569,-338.170014,-338.16907,-338.204838,7
3639,C#Cc1ncno1,1.6863,53.73,-0.2809,-0.0666,0.2143,0.055518,19.038,-338.195462,-338.190085,-338.189141,-338.224631,7
3640,C#Cc1cc[nH]n1,2.7542,60.83,-0.2328,-0.0054,0.2274,0.080184,21.442,-302.286171,-302.280451,-302.279507,-302.315481,7
3641,C#Cc1nc[nH]n1,2.9231,56.32,-0.2482,-0.019,0.2292,0.06865,20.131,-318.344936,-318.33941,-318.338465,-318.374141,7
3642,C#Cc1cn[nH]n1,0.2602,56.63,-0.2502,-0.0263,0.2239,0.068776,20.086,-318.327053,-318.321532,-318.320588,-318.356271,7
3643,C#Cc1n[nH]nn1,2.1395,52.68,-0.2707,-0.0435,0.2273,0.056456,19.064,-334.36233,-334.35697,-334.356026,-334.391449,7
3644,C#Cc1ccon1,2.8953,56.53,-0.2637,-0.0382,0.2255,0.066972,20.365,-322.133444,-322.127893,-322.126949,-322.162707,7
3645,C#Cc1ncon1,1.0381,52.08,-0.2778,-0.0529,0.2249,0.05546,19.13,-338.194242,-338.188862,-338.187918,-338.223412,7
3646,C#Cc1cnon1,3.4069,52.87,-0.2819,-0.0669,0.215,0.0549,19.386,-338.156727,-338.151318,-338.150374,-338.185926,7
3647,C#Cc1nnon1,2.5783,49.38,-0.296,-0.088,0.208,0.042374,18.783,-354.197108,-354.191762,-354.190818,-354.226257,7
3648,c1cnn2c1CC2,2.9336,60.06,-0.235,0.0333,0.2683,0.105219,19.699,-303.481839,-303.476542,-303.475597,-303.51102,7
3649,c1c2n(nn1)CC2,5.1764,56.12,-0.2523,0.0088,0.2611,0.093099,18.834,-319.515995,-319.510864,-319.509919,-319.544908,7
3650,c1nc2n(n1)CC2,3.611,55.31,-0.2556,0.0196,0.2752,0.093655,18.587,-319.540355,-319.535186,-319.534242,-319.569547,7
3651,Cc1cn[nH]c1C,2.6618,63.03,-0.2217,0.0291,0.2508,0.12621,25.376,-304.733723,-304.726411,-304.725467,-304.76592,7
3652,Cc1cnoc1C,3.368,59.65,-0.2418,-0.0025,0.2393,0.113164,24.301,-324.58767,-324.580652,-324.579708,-324.619193,7
3653,Cc1c(nn[nH]1)C,4.6004,59.43,-0.2382,0.0054,0.2436,0.114074,24.383,-320.773105,-320.765963,-320.765019,-320.805258,7
3654,Cc1c(onn1)C,4.1512,56.29,-0.2563,-0.03,0.2263,0.100671,23.796,-340.632285,-340.62535,-340.624406,-340.663589,7
3655,Cc1c(cn[nH]1)N,2.3151,59.64,-0.1973,0.0303,0.2276,0.11551,25.132,-320.776472,-320.769428,-320.768484,-320.807493,7
3656,Cc1c(cno1)N,3.9418,56.56,-0.2104,-0.0001,0.2104,0.102362,24.068,-340.629609,-340.622833,-340.621889,-340.660373,7
3657,Cc1c(nn[nH]1)N,4.1563,56.2,-0.2096,0.0069,0.2164,0.103635,23.976,-336.819674,-336.812929,-336.811984,-336.850301,7
3658,Cc1c(nno1)N,3.9411,53.06,-0.2287,-0.0301,0.1986,0.089955,23.379,-356.676972,-356.670229,-356.669285,-356.707806,7
3659,Cc1cn[nH]c1N,3.2758,59.52,-0.2015,0.0381,0.2396,0.115439,25.202,-320.778723,-320.771681,-320.770737,-320.809729,7
3660,Cc1c([nH]nn1)N,5.1193,56.13,-0.215,0.0147,0.2297,0.103211,24.268,-336.817321,-336.810451,-336.809507,-336.848254,7
3661,Cc1cnoc1N,3.9006,56.34,-0.2097,0.0145,0.2242,0.102298,24.208,-340.636727,-340.629883,-340.628939,-340.668109,7
3662,Cc1c(onn1)N,5.0224,53.57,-0.2228,-0.0137,0.2091,0.089469,24.094,-356.682218,-356.67537,-356.674426,-356.713365,7
3663,Cc1c(cn[nH]1)O,1.2915,55.91,-0.2049,0.0258,0.2306,0.102811,24.331,-340.654233,-340.647305,-340.646361,-340.685424,7
3664,Cc1c(nn[nH]1)O,3.3047,52.42,-0.2219,-0.0004,0.2215,0.091261,22.826,-356.699649,-356.693192,-356.692248,-356.730236,7
3665,Cc1c(nno1)O,2.9041,49.5,-0.2397,-0.0375,0.2023,0.077645,22.22,-376.554863,-376.548497,-376.547553,-376.585224,7
3666,Cc1cn[nH]c1O,2.8673,55.24,-0.2106,0.0408,0.2514,0.102838,24.23,-340.656722,-340.649872,-340.648928,-340.687789,7
3667,Cc1cc(n[nH]1)C,2.3692,63.81,-0.2276,0.0311,0.2587,0.126068,25.553,-304.737418,-304.730148,-304.729203,-304.769128,7
3668,Cc1cc(on1)C,3.0064,60.27,-0.2475,0.0008,0.2483,0.113095,24.421,-324.592116,-324.585175,-324.584231,-324.623144,7
3669,Cc1cc(n[nH]1)N,2.1592,60.19,-0.196,0.036,0.232,0.115322,25.405,-320.785748,-320.778681,-320.777737,-320.81738,7
3670,Cc1cc(no1)N,3.1721,56.75,-0.226,0.0088,0.2348,0.102564,24.08,-340.641282,-340.63467,-340.633726,-340.671701,7
3671,Cc1cc(n[nH]1)O,2.4854,55.89,-0.2148,0.0292,0.244,0.102979,24.122,-340.66616,-340.659386,-340.658442,-340.69849,7
3672,Cc1cc(no1)O,1.9537,52.61,-0.247,0.0004,0.2474,0.090286,22.655,-360.520081,-360.513792,-360.512848,-360.550356,7
3673,Cc1cncnn1,2.7843,57.36,-0.2363,-0.0706,0.1657,0.091479,20.727,-319.571638,-319.565723,-319.564779,-319.601765,7
3674,Cc1cnncn1,3.2499,57.25,-0.2371,-0.0672,0.17,0.091367,20.709,-319.572842,-319.566801,-319.565857,-319.605232,7
3675,Cc1cnnnn1,5.0522,53.66,-0.2565,-0.0879,0.1686,0.077777,20.659,-335.56643,-335.560367,-335.559423,-335.596868,7
3676,Cc1c[nH]nc1C,1.952,62.78,-0.2269,0.0334,0.2603,0.126214,25.519,-304.734646,-304.727519,-304.726575,-304.76573,7
3677,Cc1c[nH]nc1N,1.7753,59.4,-0.1975,0.0387,0.2361,0.115504,25.333,-320.783029,-320.776103,-320.775159,-320.813624,7
3678,Cc1c[nH]nc1O,1.9014,55.4,-0.2139,0.0323,0.2462,0.103164,24.129,-340.663379,-340.656699,-340.655755,-340.694003,7
3679,Cc1conc1C,3.228,58.85,-0.2498,0.0001,0.2499,0.113283,24.335,-324.586663,-324.579808,-324.578864,-324.617459,7
3680,Cc1conc1N,3.4669,55.54,-0.2301,0.0088,0.2388,0.102779,23.958,-340.635968,-340.629419,-340.628475,-340.666206,7
3681,Cc1conc1O,2.0641,51.68,-0.2538,0.0009,0.2547,0.09054,22.563,-360.514766,-360.508513,-360.507569,-360.544911,7
3682,Cc1[nH]nc(n1)C,2.6378,59.28,-0.245,0.0178,0.2627,0.114656,24.286,-320.804155,-320.797088,-320.796143,-320.836094,7
3683,Cc1nc(on1)C,1.5938,55.64,-0.2761,-0.0138,0.2623,0.101619,23.266,-340.660106,-340.653314,-340.65237,-340.691244,7
3684,Cc1[nH]nc(n1)N,2.2278,55.81,-0.2076,0.0262,0.2339,0.104136,24.04,-336.855265,-336.848528,-336.847584,-336.886426,7
3685,Cc1nc(no1)N,1.8952,52.17,-0.2359,-0.005,0.2308,0.09111,22.978,-356.712023,-356.705546,-356.704602,-356.74262,7
3686,Cc1[nH]nc(n1)O,3.4735,51.51,-0.2303,0.0165,0.2468,0.091921,22.572,-356.732861,-356.72648,-356.725536,-356.763609,7
3687,Cc1nc(no1)O,3.3509,48.02,-0.262,-0.0173,0.2448,0.078737,21.523,-376.587043,-376.580822,-376.579877,-376.617925,7
3688,Cc1nccnn1,2.2358,57.57,-0.2342,-0.0709,0.1633,0.091389,20.75,-319.573117,-319.567234,-319.56629,-319.603096,7
3689,Cc1ncnnn1,3.0693,53.18,-0.2533,-0.092,0.1613,0.078692,20.236,-335.598739,-335.592751,-335.591807,-335.629295,7
3690,Cc1[nH]c(nn1)C,5.488,59.86,-0.2395,0.0246,0.2641,0.114286,24.486,-320.795216,-320.788281,-320.787337,-320.826056,7
3691,Cc1nnc(o1)C,3.5228,55.94,-0.262,-0.0009,0.2611,0.101749,23.23,-340.669862,-340.66319,-340.662246,-340.700439,7
3692,Cc1[nH]c(=O)[nH]n1,3.2974,51.95,-0.2205,0.0218,0.2422,0.09183,22.808,-356.748545,-356.742198,-356.741254,-356.77862,7
3693,Cc1n[nH]c(=O)o1,3.0009,48.42,-0.2451,0.0033,0.2484,0.079198,21.51,-376.622509,-376.616399,-376.615455,-376.65244,7
3694,Cc1cc([nH]n1)N,3.1251,60.16,-0.2023,0.0433,0.2457,0.115209,25.486,-320.782523,-320.775492,-320.774547,-320.813287,7
3695,Cc1nc([nH]n1)N,3.2121,55.71,-0.22,0.0354,0.2555,0.104074,24.154,-336.853985,-336.847324,-336.846379,-336.884262,7
3696,Cc1cc([nH]n1)O,2.6279,55.64,-0.2146,0.0456,0.2602,0.102772,24.407,-340.660793,-340.654071,-340.653127,-340.691202,7
3697,Cc1nc([nH]n1)O,1.6812,51.28,-0.2365,0.0333,0.2697,0.091918,22.679,-356.733974,-356.727706,-356.726762,-356.763948,7
3698,Cc1c(c[nH]n1)N,2.4807,59.57,-0.1916,0.0358,0.2274,0.115244,25.509,-320.777491,-320.770465,-320.769521,-320.808243,7
3699,Cc1c(c[nH]n1)O,0.5157,55.53,-0.2077,0.0293,0.2371,0.102681,24.496,-340.654465,-340.647629,-340.646685,-340.685112,7
3700,Cc1c(n[nH]n1)C,0.6497,58.7,-0.2461,0.0073,0.2534,0.114674,24.293,-320.779994,-320.773005,-320.772061,-320.811211,7
3701,Cc1c(n[nH]n1)N,1.4768,55.55,-0.212,0.0121,0.224,0.103997,24.145,-336.82739,-336.820658,-336.819714,-336.857867,7
3702,Cc1c(n[nH]n1)O,0.8337,51.65,-0.2301,0.0046,0.2347,0.091585,22.94,-356.705991,-356.699516,-356.698572,-356.736444,7
3703,CC1=NOC(=N)O1,2.6514,49.8,-0.2531,-0.0087,0.2444,0.078292,21.323,-376.570141,-376.564178,-376.563234,-376.599917,7
3704,Cc1[nH]c(=O)on1,5.6376,48.36,-0.2562,-0.0015,0.2546,0.078985,21.512,-376.604793,-376.598768,-376.597824,-376.634607,7
3705,Cc1noc(=O)o1,4.3069,44.83,-0.2863,-0.018,0.2683,0.066413,20.108,-396.477101,-396.471352,-396.470408,-396.506743,7
3706,Cc1cc(on1)N,3.6044,56.97,-0.2139,0.0205,0.2344,0.102364,24.35,-340.641866,-340.635241,-340.634297,-340.67209,7
3707,Cc1nc(on1)N,2.6757,52.25,-0.241,0.0111,0.2521,0.091162,23.105,-356.714706,-356.708346,-356.707402,-356.744664,7
3708,Cc1c(con1)N,3.8733,55.74,-0.2146,0.0035,0.2181,0.102447,24.167,-340.629283,-340.622621,-340.621677,-340.659656,7
3709,Cc1c(non1)C,4.0696,55.13,-0.2902,-0.0326,0.2576,0.101172,23.463,-340.615011,-340.608289,-340.607345,-340.645741,7
3710,Cc1c(non1)N,4.6461,52.04,-0.2461,-0.025,0.2211,0.090578,23.165,-356.663387,-356.656969,-356.656025,-356.693521,7
3711,CCc1ccn[nH]1,2.6876,62.61,-0.2313,0.0261,0.2573,0.127531,24.075,-304.728323,-304.721644,-304.7207,-304.759587,7
3712,CCc1ccno1,3.0629,59.36,-0.2518,-0.0069,0.2449,0.114351,23.049,-324.581906,-324.575436,-324.574491,-324.612826,7
3713,CCc1cnn[nH]1,4.871,58.79,-0.2501,0.0024,0.2525,0.115437,23.043,-320.764569,-320.758051,-320.757107,-320.795711,7
3714,CCc1cnno1,4.0989,55.89,-0.2692,-0.0348,0.2344,0.101805,22.606,-340.623773,-340.617316,-340.616372,-340.654655,7
3715,CCc1c[nH]nc1,2.2314,62.33,-0.2324,0.0266,0.259,0.127511,24.109,-304.725676,-304.719005,-304.718061,-304.756886,7
3716,CCc1c[nH]nn1,4.0273,58.84,-0.2496,0.0024,0.2519,0.115359,23.119,-320.764992,-320.758501,-320.757557,-320.79604,7
3717,CCc1cnoc1,3.2791,58.51,-0.2544,-0.0084,0.246,0.11437,23.027,-324.576188,-324.569714,-324.56877,-324.607192,7
3718,CCc1conn1,3.8266,54.89,-0.2681,-0.0355,0.2326,0.101698,22.581,-340.620294,-340.613864,-340.61292,-340.651413,7
3719,CCc1[nH]ncn1,3.0213,58.19,-0.2552,0.0145,0.2698,0.116214,22.751,-320.793141,-320.786681,-320.785737,-320.82436,7
3720,CCc1ncno1,1.9727,54.73,-0.2855,-0.0226,0.2629,0.1029,21.87,-340.647224,-340.640879,-340.639935,-340.678449,7
3721,CCc1cc[nH]n1,1.928,62.54,-0.2393,0.0281,0.2674,0.127347,24.219,-304.72872,-304.722039,-304.721095,-304.760046,7
3722,CCc1nc[nH]n1,2.3232,58.28,-0.2562,0.0127,0.2689,0.116034,22.89,-320.792773,-320.786328,-320.785384,-320.823648,7
3723,CCc1cn[nH]n1,0.5055,58.34,-0.2583,-0.0005,0.2579,0.116027,22.862,-320.770681,-320.764186,-320.763242,-320.801981,7
3724,CCc1n[nH]nn1,1.9966,54.61,-0.2866,-0.024,0.2625,0.103844,21.873,-336.811524,-336.805191,-336.804247,-336.842703,7
3725,CCc1ccon1,2.8569,58.67,-0.2611,-0.0058,0.2552,0.114278,23.126,-324.579943,-324.573481,-324.572537,-324.610824,7
3726,CCc1ncon1,1.166,54.44,-0.2903,-0.0227,0.2676,0.102894,21.918,-340.645686,-340.639404,-340.63846,-340.676378,7
3727,CCc1cnon1,3.7874,54.89,-0.2997,-0.0414,0.2583,0.10222,22.183,-340.604189,-340.597835,-340.596891,-340.635149,7
3728,CCc1nnon1,2.8572,51.43,-0.3167,-0.0687,0.248,0.089852,21.552,-356.649302,-356.643036,-356.642092,-356.680079,7
3729,CCn1cccn1,2.2096,62.93,-0.2366,0.0261,0.2626,0.127378,23.551,-304.724717,-304.718192,-304.717248,-304.755771,7
3730,CCn1ccnn1,4.5391,58.79,-0.2554,0.0031,0.2585,0.115235,22.628,-320.761312,-320.75488,-320.753935,-320.792587,7
3731,CCn1cncn1,3.2434,58.28,-0.2607,0.0109,0.2717,0.11617,22.234,-320.786981,-320.780664,-320.77972,-320.817692,7
3732,CCn1cnnc1,6.1034,57.79,-0.2475,0.0189,0.2664,0.115435,22.638,-320.774305,-320.767855,-320.766911,-320.805382,7
3733,CCn1cnnn1,5.837,54.5,-0.2805,-0.0133,0.2672,0.103318,21.645,-336.802659,-336.796362,-336.795418,-336.833664,7
3734,CCn1nccn1,0.6337,59.12,-0.2569,0.0007,0.2576,0.115917,22.306,-320.768781,-320.762423,-320.761479,-320.799831,7
3735,CCn1ncnn1,2.9968,55.02,-0.2884,-0.022,0.2664,0.103868,21.349,-336.808333,-336.802123,-336.801179,-336.839142,7
3736,CCn1nnnn1,4.9881,51.22,-0.3169,-0.0439,0.273,0.091004,20.751,-352.82952,-352.823336,-352.822391,-352.860599,7
3737,Cc1cnn(c1)C,2.2288,64.09,-0.2255,0.0279,0.2534,0.126236,24.805,-304.726439,-304.719229,-304.718285,-304.758379,7
3738,Cc1cn(nn1)C,4.2223,60.23,-0.2439,0.006,0.2499,0.114118,23.909,-320.766684,-320.759646,-320.758702,-320.798504,7
3739,Cn1cc(cn1)N,2.5426,60.89,-0.1914,0.0299,0.2212,0.115351,24.701,-320.769272,-320.762279,-320.761335,-320.800604,7
3740,Cn1cc(nn1)N,4.0477,57.06,-0.2081,0.0075,0.2155,0.103619,23.605,-336.813559,-336.806946,-336.806002,-336.843992,7
3741,Cn1cc(cn1)O,0.8201,56.55,-0.2082,0.0243,0.2325,0.102836,23.655,-340.646339,-340.639599,-340.638655,-340.677607,7
3742,Cn1cc(nn1)O,3.0658,52.77,-0.227,-0.0003,0.2266,0.091379,22.267,-356.693135,-356.6869,-356.685956,-356.723234,7
3743,Cc1ccn(n1)C,1.9656,64.2,-0.2287,0.0301,0.2589,0.126086,24.889,-304.72964,-304.72244,-304.721496,-304.761946,7
3744,Cn1ccc(n1)N,1.7751,60.9,-0.195,0.0352,0.2302,0.1156,24.57,-320.777849,-320.771048,-320.770104,-320.808741,7
3745,Cn1ccc(n1)O,2.3359,56.45,-0.2132,0.028,0.2412,0.103371,23.232,-340.657975,-340.651529,-340.650585,-340.688556,7
3746,Cc1ncn(n1)C,2.7034,59.61,-0.2487,0.016,0.2646,0.114983,23.582,-320.794248,-320.787391,-320.786447,-320.825326,7
3747,Cn1cnc(n1)N,2.2355,56.3,-0.2089,0.0214,0.2303,0.104548,23.247,-336.845442,-336.838983,-336.838039,-336.875644,7
3748,Cn1cnc(n1)O,3.0677,51.91,-0.2323,0.0118,0.2441,0.092289,21.817,-356.723059,-356.716928,-356.715984,-356.753048,7
3749,Cn1cn[nH]c1=O,2.6812,51.23,-0.2228,0.0134,0.2362,0.092206,21.971,-356.736238,-356.729946,-356.729002,-356.766515,7
3750,CN1C=NOC1=N,3.5698,52.72,-0.2243,0.0024,0.2268,0.090913,22.06,-356.684693,-356.678225,-356.677281,-356.716883,7
3751,Cn1cnoc1=O,5.2127,47.81,-0.2562,-0.0109,0.2452,0.079273,20.711,-376.591176,-376.585148,-376.584204,-376.621335,7
3752,Cc1cnn(n1)C,0.3156,60.25,-0.2452,0.0049,0.2501,0.114649,23.628,-320.773768,-320.766719,-320.765775,-320.805975,7
3753,Cn1ncc(n1)N,1.318,57.15,-0.2105,0.0095,0.22,0.104073,23.372,-336.821088,-336.81443,-336.813486,-336.852076,7
3754,Cn1ncc(n1)O,1.5836,52.81,-0.2303,0.0013,0.2316,0.091782,22.048,-356.699504,-356.6932,-356.692256,-356.730145,7
3755,Cc1ccnn1C,2.6165,63.26,-0.228,0.0294,0.2575,0.126405,24.677,-304.728655,-304.721661,-304.720717,-304.759781,7
3756,Cn1c(ccn1)N,3.2814,59.79,-0.2043,0.0395,0.2438,0.115625,24.464,-320.774349,-320.767547,-320.766603,-320.80501,7
3757,Cn1c(ccn1)O,2.7379,55.69,-0.2145,0.0402,0.2546,0.103009,23.555,-340.65257,-340.645874,-340.64493,-340.6836,7
3758,Cc1ncnn1C,3.3698,58.72,-0.2498,0.0128,0.2626,0.115018,23.487,-320.79358,-320.786635,-320.785691,-320.825637,7
3759,Cn1c(ncn1)N,3.6573,55.14,-0.2235,0.0286,0.2521,0.104522,23.129,-336.843788,-336.837238,-336.836294,-336.874272,7
3760,Cn1c(ncn1)O,2.3546,51.14,-0.2387,0.0262,0.2649,0.092242,21.869,-356.724118,-356.717838,-356.716893,-356.754601,7
3761,Cn1c(=O)[nH]cn1,2.4733,51.72,-0.2197,0.0147,0.2344,0.092139,21.938,-356.737615,-356.731384,-356.73044,-356.767779,7
3762,CN1N=COC1=N,1.4073,53.03,-0.2128,0.0024,0.2152,0.091052,22.052,-356.700248,-356.693838,-356.692894,-356.731272,7
3763,Cn1c(=O)ocn1,2.5479,47.92,-0.2446,-0.0053,0.2392,0.079569,20.6,-376.609234,-376.603241,-376.602297,-376.639306,7
3764,Cc1nnn(n1)C,2.4901,56.13,-0.2756,-0.0171,0.2585,0.102635,22.699,-336.816043,-336.809205,-336.808261,-336.84777,7
3765,Cn1nc(nn1)N,2.5088,52.99,-0.2308,-0.0127,0.2182,0.092268,22.39,-352.866322,-352.859988,-352.859044,-352.896443,7
3766,Cn1nc(nn1)O,1.5153,48.72,-0.2587,-0.0235,0.2352,0.080042,20.874,-372.742383,-372.736405,-372.735461,-372.772261,7
3767,Cc1cnnn1C,4.8814,59.28,-0.2455,0.0071,0.2526,0.114432,23.725,-320.766344,-320.759525,-320.758581,-320.797188,7
3768,Cn1c(cnn1)N,5.3839,55.99,-0.2197,0.017,0.2368,0.103569,23.554,-336.811099,-336.80446,-336.803515,-336.841556,7
3769,Cn1c(cnn1)O,4.5328,51.95,-0.2333,0.0149,0.2482,0.091046,22.537,-356.687774,-356.68132,-356.680376,-356.718237,7
3770,CN1N=NNC1=N,1.103,53.19,-0.2165,-0.0138,0.2027,0.091175,22.728,-352.845678,-352.839014,-352.83807,-352.876901,7
3771,Cn1c(=O)[nH]nn1,0.4801,48.26,-0.2507,-0.0251,0.2255,0.079764,21.082,-372.755216,-372.749043,-372.748099,-372.785539,7
3772,CN1N=NOC1=N,2.0796,49.86,-0.247,-0.0406,0.2064,0.07828,21.418,-372.708066,-372.701644,-372.7007,-372.741357,7
3773,Cn1c(=O)onn1,3.4599,44.89,-0.2838,-0.0538,0.23,0.06664,20.078,-392.61282,-392.606835,-392.605891,-392.643045,7
3774,CN=c1[nH]cno1,3.2942,53.98,-0.2201,0.0006,0.2207,0.090384,22.532,-356.677429,-356.670767,-356.669823,-356.709383,7
3775,CN=c1[nH]nn[nH]1,1.2641,53.72,-0.2152,-0.0187,0.1965,0.090664,23.081,-352.83693,-352.830084,-352.829139,-352.867944,7
3776,CN=c1ocno1,1.1809,50.1,-0.2483,-0.0165,0.2319,0.078092,20.968,-376.547304,-376.541009,-376.540065,-376.578657,7
3777,CN=c1onno1,1.6238,47.01,-0.2754,-0.0691,0.2063,0.065178,20.498,-392.552088,-392.545902,-392.544958,-392.582691,7
3778,CNc1ccn[nH]1,3.5604,59.61,-0.198,0.0399,0.2379,0.1161,23.989,-320.767103,-320.760501,-320.759557,-320.797594,7
3779,CNc1ccno1,3.9931,57.3,-0.2065,0.0175,0.224,0.102917,23.074,-340.625366,-340.61887,-340.617926,-340.655883,7
3780,CNc1cnn[nH]1,5.6746,56.06,-0.2145,0.015,0.2295,0.103946,23.012,-336.802871,-336.796432,-336.795488,-336.833246,7
3781,CNc1cnno1,5.3308,54.6,-0.2211,-0.0114,0.2097,0.089811,23.263,-356.669324,-356.662567,-356.661623,-356.700111,7
3782,CNc1c[nH]nc1,2.6227,59.58,-0.1876,0.0298,0.2174,0.116134,23.952,-320.761539,-320.754969,-320.754025,-320.792096,7
3783,CNc1c[nH]nn1,4.0423,56.14,-0.2023,0.007,0.2093,0.10403,22.928,-336.805704,-336.799304,-336.79836,-336.836067,7
3784,CNc1cnoc1,4.071,55.77,-0.2106,-0.0024,0.2082,0.103085,22.754,-340.613243,-340.606938,-340.605994,-340.643505,7
3785,CNc1conn1,4.3688,52.59,-0.2206,-0.0314,0.1892,0.090623,22.158,-356.659922,-356.653641,-356.652696,-356.690236,7
3786,CNc1[nH]ncn1,4.112,55.35,-0.2148,0.0364,0.2512,0.10471,22.815,-336.836792,-336.830311,-336.829366,-336.867258,7
3787,CNc1ncno1,3.4272,52.47,-0.2335,0.0076,0.2411,0.091696,21.796,-356.696744,-356.690383,-356.689439,-356.727281,7
3788,CNc1cc[nH]n1,1.4579,59.75,-0.19,0.0346,0.2246,0.116058,24.025,-320.770329,-320.763711,-320.762767,-320.800923,7
3789,CNc1nc[nH]n1,1.5466,55.52,-0.2031,0.022,0.2251,0.10476,22.784,-336.838171,-336.831746,-336.830802,-336.868507,7
3790,CNc1cn[nH]n1,1.5447,55.72,-0.2067,0.0068,0.2135,0.104677,22.741,-336.811744,-336.805321,-336.804376,-336.842191,7
3791,CNc1n[nH]nn1,2.2237,52.12,-0.2232,-0.0165,0.2066,0.09265,21.728,-352.855499,-352.84922,-352.848276,-352.885842,7
3792,CNc1ccon1,3.2565,56.0,-0.2186,0.0037,0.2223,0.103118,22.767,-340.622406,-340.616019,-340.615075,-340.652921,7
3793,CNc1ncon1,1.8419,51.81,-0.2306,-0.0091,0.2215,0.091707,21.761,-356.69264,-356.686363,-356.685419,-356.722954,7
3794,CNc1cnon1,4.7042,52.4,-0.2361,-0.0324,0.2037,0.091011,21.898,-356.645883,-356.639597,-356.638653,-356.676371,7
3795,CNc1nnon1,3.9986,48.88,-0.2498,-0.0573,0.1925,0.078692,21.33,-372.694726,-372.688469,-372.687525,-372.725085,7
3796,COc1ccn[nH]1,3.1349,55.69,-0.2128,0.0403,0.2531,0.103609,22.691,-340.638326,-340.631969,-340.631024,-340.668795,7
3797,COc1ccno1,2.2807,52.79,-0.2298,0.0072,0.237,0.090582,21.538,-360.497612,-360.491441,-360.490497,-360.527954,7
3798,COc1cnno1,3.8297,50.08,-0.2453,-0.0254,0.2199,0.077415,21.71,-376.539208,-376.532781,-376.531837,-376.569756,7
3799,COc1c[nH]nc1,1.129,55.57,-0.2091,0.0238,0.2329,0.103805,22.56,-340.635773,-340.629513,-340.628569,-340.666045,7
3800,COc1c[nH]nn1,2.7579,52.26,-0.2247,-0.0013,0.2234,0.09173,21.518,-356.679691,-356.673566,-356.672621,-356.709894,7
3801,COc1cnoc1,3.6759,51.78,-0.2349,-0.0095,0.2254,0.090653,21.428,-360.485823,-360.479791,-360.478846,-360.515879,7
3802,COc1conn1,2.8305,48.91,-0.2435,-0.0413,0.2023,0.078157,20.832,-376.531779,-376.52571,-376.524765,-376.56215,7
3803,COc1ncno1,2.2981,48.03,-0.265,-0.0072,0.2578,0.079374,20.191,-376.564063,-376.558121,-376.557176,-376.59415,7
3804,COc1cc[nH]n1,1.7856,55.6,-0.2154,0.0304,0.2458,0.103681,22.759,-340.646768,-340.640444,-340.6395,-340.676948,7
3805,COc1nc[nH]n1,3.0194,51.28,-0.2347,0.0127,0.2474,0.092518,21.229,-356.710448,-356.704409,-356.703465,-356.740408,7
3806,COc1cn[nH]n1,1.3752,51.63,-0.2332,0.0011,0.2343,0.092279,21.434,-356.68654,-356.680403,-356.679459,-356.716664,7
3807,COc1n[nH]nn1,0.4985,47.94,-0.2578,-0.0273,0.2305,0.080364,20.157,-372.726782,-372.72087,-372.719926,-372.756807,7
3808,COc1ccon1,1.6323,51.94,-0.2515,-0.0015,0.25,0.090849,21.39,-360.497728,-360.491704,-360.49076,-360.527704,7
3809,COc1ncon1,0.391,47.64,-0.2679,-0.0206,0.2474,0.079538,20.078,-376.562796,-376.556964,-376.55602,-376.59265,7
3810,COc1cnon1,3.2877,48.38,-0.2703,-0.0391,0.2312,0.078682,20.515,-376.51988,-376.51396,-376.513015,-376.549841,7
3811,COc1nnon1,3.3183,44.79,-0.2889,-0.0693,0.2195,0.066433,19.722,-392.563319,-392.557499,-392.556555,-392.593219,7
3812,c1cn[nH]c1C#N,2.1234,55.88,-0.2709,-0.0473,0.2236,0.070106,19.122,-318.390876,-318.385536,-318.384592,-318.420044,7
3813,c1cnoc1C#N,3.8693,52.49,-0.292,-0.0764,0.2156,0.056645,18.212,-338.234966,-338.229774,-338.22883,-338.264057,7
3814,c1c(onn1)C#N,1.8736,48.91,-0.3112,-0.0993,0.212,0.044061,17.733,-354.272548,-354.26739,-354.266446,-354.301614,7
3815,c1c(cn[nH]1)C#N,4.6749,54.69,-0.2677,-0.0244,0.2433,0.070251,19.092,-318.393987,-318.388668,-318.387723,-318.423148,7
3816,c1c(nn[nH]1)C#N,6.2918,51.18,-0.2855,-0.0401,0.2453,0.057746,18.221,-334.424572,-334.419394,-334.41845,-334.453624,7
3817,c1c(con1)C#N,1.5744,50.85,-0.2906,-0.0569,0.2337,0.056798,18.222,-338.238743,-338.233551,-338.232607,-338.267872,7
3818,c1c(nno1)C#N,3.2279,47.9,-0.3035,-0.0791,0.2244,0.043828,18.046,-354.275774,-354.270546,-354.269602,-354.304892,7
3819,c1nc(on1)C#N,2.5558,47.78,-0.3231,-0.097,0.2261,0.044962,17.126,-354.290746,-354.285702,-354.284758,-354.319736,7
3820,c1c[nH]nc1C#N,6.3841,54.8,-0.2731,-0.0307,0.2425,0.070062,19.142,-318.391203,-318.385899,-318.384955,-318.420308,7
3821,c1[nH]nc(n1)C#N,6.6881,50.41,-0.2906,-0.0461,0.2445,0.058403,17.945,-334.447259,-334.442126,-334.441182,-334.476257,7
3822,c1c(n[nH]n1)C#N,4.0224,50.77,-0.2935,-0.0524,0.2411,0.058518,17.891,-334.429558,-334.424427,-334.423483,-334.458584,7
3823,c1conc1C#N,4.8051,50.77,-0.2995,-0.0655,0.234,0.056641,18.266,-338.23459,-338.229406,-338.228462,-338.263666,7
3824,c1nc(no1)C#N,4.1925,46.41,-0.3241,-0.0819,0.2422,0.045022,17.121,-354.29246,-354.287433,-354.286489,-354.321434,7
3825,c1c(non1)C#N,2.2847,47.28,-0.3307,-0.0952,0.2355,0.044413,17.407,-354.254979,-354.249909,-354.248964,-354.284007,7
3826,C(#N)c1nnon1,1.3668,43.86,-0.3473,-0.1177,0.2295,0.031734,16.954,-370.291993,-370.286954,-370.28601,-370.320977,7
3827,N=C1C=CNN=N1,5.0574,57.66,-0.2265,-0.0571,0.1694,0.080801,20.321,-335.586914,-335.581394,-335.58045,-335.616406,7
3828,N=C1C=CON=C1,0.661,57.12,-0.2434,-0.058,0.1854,0.08019,19.834,-339.406341,-339.401034,-339.40009,-339.435435,7
3829,N=C1C=CON=N1,1.6423,54.9,-0.2522,-0.086,0.1662,0.066223,20.605,-355.442748,-355.436965,-355.436021,-355.472523,7
3830,N=C1C=NNC=N1,4.3351,56.67,-0.2322,-0.0466,0.1856,0.081931,19.72,-335.619981,-335.614602,-335.613658,-335.649265,7
3831,N=C1C=NNN=C1,2.3366,57.98,-0.2273,-0.0463,0.181,0.08158,19.911,-335.590859,-335.585462,-335.584518,-335.620063,7
3832,N=C1C=NNN=N1,2.7116,53.82,-0.2508,-0.0746,0.1763,0.068788,19.272,-351.615495,-351.610013,-351.609069,-351.645802,7
3833,N=C1C=NOC=N1,1.441,52.35,-0.2708,-0.0679,0.2028,0.068464,18.82,-355.468067,-355.462839,-355.461895,-355.49728,7
3834,N=C1C=NON=C1,2.164,53.88,-0.2716,-0.0818,0.1899,0.067389,19.351,-355.416555,-355.41127,-355.410326,-355.4457,7
3835,N=C1C=NON=N1,1.2311,50.46,-0.2756,-0.101,0.1747,0.054258,19.364,-371.449232,-371.443711,-371.442767,-371.479141,7
3836,N=C1N=CNN=N1,4.8366,52.72,-0.2536,-0.0741,0.1795,0.069073,19.059,-351.639205,-351.633977,-351.633032,-351.668318,7
3837,N=C1N=CON=N1,1.5602,46.87,-0.2764,-0.0525,0.2239,0.049182,25.722,-371.608385,-371.599086,-371.598142,-371.646563,7
3838,N=C1N=NNN=N1,3.0301,49.5,-0.2588,-0.092,0.1668,0.056288,18.324,-367.635675,-367.630625,-367.629681,-367.664512,7
3839,N=C1N=NON=N1,1.3934,46.12,-0.2842,-0.1201,0.1641,0.041434,18.939,-387.475673,-387.470305,-387.469361,-387.504808,7
3840,N=C1NN=CC=C1,1.8535,60.81,-0.2129,-0.0553,0.1576,0.093522,20.663,-319.567241,-319.561845,-319.560901,-319.596299,7
3841,N=C1NN=CC=N1,2.6347,56.69,-0.2281,-0.0808,0.1473,0.081801,19.553,-335.61837,-335.613068,-335.612123,-335.647606,7
3842,N=C1NN=CN=C1,2.0006,56.55,-0.2312,-0.0749,0.1563,0.081622,19.766,-335.613384,-335.60807,-335.607126,-335.642453,7
3843,N=C1NN=NC=C1,0.6776,56.73,-0.2393,-0.0749,0.1644,0.081083,19.86,-335.591582,-335.586275,-335.585331,-335.620621,7
3844,N=C1NN=NC=N1,0.1101,52.13,-0.2583,-0.0995,0.1588,0.069525,18.7,-351.646368,-351.641162,-351.640218,-351.675535,7
3845,N=C1ON=CC=C1,3.1934,56.93,-0.2433,-0.0784,0.1649,0.079767,20.077,-339.414779,-339.409375,-339.408431,-339.444001,7
3846,N=C1ON=CC=N1,3.4961,52.74,-0.2636,-0.1042,0.1594,0.067602,19.151,-355.457663,-355.452261,-355.451316,-355.487684,7
3847,N=C1ON=CN=C1,0.7933,52.49,-0.2665,-0.0999,0.1667,0.067923,19.117,-355.460155,-355.454836,-355.453892,-355.489435,7
3848,N=C1ON=NC=C1,2.2291,53.47,-0.2659,-0.1023,0.1636,0.066811,19.975,-355.446449,-355.440906,-355.439962,-355.475873,7
3849,N=C1ON=NC=N1,1.5114,48.87,-0.281,-0.1263,0.1547,0.054778,18.996,-371.491061,-371.485589,-371.484645,-371.520925,7
3850,c1c(c([nH]n1)N)N,2.3237,55.73,-0.1981,0.0405,0.2386,0.105077,24.543,-336.822591,-336.815977,-336.815033,-336.852707,7
3851,c1c(c(on1)N)N,3.6121,52.8,-0.2083,0.0147,0.223,0.091876,23.61,-356.679729,-356.673374,-356.67243,-356.709609,7
3852,c1(c(nn[nH]1)N)N,3.9564,52.4,-0.2116,0.0146,0.2262,0.092885,23.565,-352.864008,-352.85753,-352.856586,-352.894137,7
3853,c1(c(onn1)N)N,4.2276,50.27,-0.2206,-0.014,0.2066,0.078765,23.796,-372.729173,-372.722648,-372.721704,-372.759157,7
3854,c1c(c([nH]n1)N)O,1.9155,51.95,-0.1995,0.0317,0.2312,0.091965,23.989,-356.698196,-356.691421,-356.690477,-356.728943,7
3855,c1(c(nn[nH]1)O)N,3.3198,48.39,-0.2176,0.0039,0.2215,0.080403,22.468,-372.742461,-372.736144,-372.7352,-372.772777,7
3856,c1(c(nno1)O)N,3.8743,46.71,-0.2105,-0.022,0.1885,0.066349,22.62,-392.601894,-392.59556,-392.594616,-392.631856,7
3857,c1c(c([nH]n1)O)N,2.2162,51.4,-0.2101,0.0406,0.2508,0.09295,23.1,-356.702115,-356.695943,-356.694998,-356.731808,7
3858,c1(c([nH]nn1)O)N,3.1231,48.08,-0.228,0.0107,0.2388,0.080656,22.185,-372.741729,-372.735661,-372.734717,-372.771444,7
3859,c1c([nH]nc1N)N,3.2027,56.52,-0.1886,0.049,0.2376,0.104507,25.332,-336.831068,-336.824264,-336.823319,-336.861257,7
3860,c1c(noc1N)N,3.8513,53.37,-0.2077,0.0307,0.2384,0.091829,24.007,-356.691214,-356.6849,-356.683956,-356.720885,7
3861,c1c([nH]nc1O)N,3.0198,52.29,-0.2013,0.0428,0.2441,0.092232,24.035,-356.711832,-356.70537,-356.704426,-356.741748,7
3862,c1c(onc1O)N,2.8238,49.28,-0.2172,0.0235,0.2407,0.079578,22.588,-376.570473,-376.564499,-376.563555,-376.599912,7
3863,c1c(nncn1)N,3.7364,55.37,-0.231,-0.0631,0.1679,0.081,20.488,-335.62848,-335.623001,-335.622057,-335.657504,7
3864,c1c(ncnn1)N,4.9076,55.05,-0.2299,-0.0501,0.1798,0.081051,20.633,-335.635079,-335.62949,-335.628546,-335.664218,7
3865,c1c(nnnn1)N,6.5881,51.77,-0.2477,-0.0749,0.1728,0.067209,20.617,-351.628383,-351.622585,-351.621641,-351.657887,7
3866,c1c(c(n[nH]1)N)N,1.8961,56.0,-0.183,0.0418,0.2248,0.104619,25.129,-336.825944,-336.81908,-336.818135,-336.856445,7
3867,c1c(c(n[nH]1)O)N,1.8048,51.93,-0.1892,0.0336,0.2228,0.092031,24.253,-356.705084,-356.698384,-356.69744,-356.735442,7
3868,c1c(c(no1)N)N,3.6668,52.27,-0.2143,0.0126,0.2268,0.092086,23.528,-356.679047,-356.672722,-356.671777,-356.708964,7
3869,c1c(c(no1)O)N,2.7985,48.44,-0.2139,0.0054,0.2193,0.079527,22.589,-376.556657,-376.550539,-376.549595,-376.586389,7
3870,c1([nH]nc(n1)N)N,3.1067,52.05,-0.1963,0.0428,0.2391,0.09348,23.962,-352.905052,-352.898648,-352.897704,-352.934777,7
3871,c1(nc(on1)N)N,2.9304,48.65,-0.221,0.0237,0.2447,0.08068,22.794,-372.766726,-372.760678,-372.759733,-372.796145,7
3872,c1([nH]nc(n1)O)N,4.2508,47.77,-0.2128,0.035,0.2478,0.081192,22.591,-372.782655,-372.776571,-372.775627,-372.812166,7
3873,c1(nc(no1)O)N,4.386,44.51,-0.2382,0.0135,0.2517,0.068317,21.411,-392.642251,-392.636486,-392.635542,-392.671509,7
3874,c1cnnc(n1)N,2.408,55.4,-0.2271,-0.0603,0.1667,0.081051,20.548,-335.635972,-335.630447,-335.629502,-335.665055,7
3875,c1nc(nnn1)N,4.4835,50.91,-0.2433,-0.075,0.1683,0.068489,19.998,-351.666551,-351.660865,-351.659921,-351.696008,7
3876,c1([nH]c(nn1)N)N,5.0898,52.48,-0.2025,0.0433,0.2458,0.093063,23.713,-352.890573,-352.884197,-352.883253,-352.920347,7
3877,c1(nnc(o1)N)N,3.666,48.81,-0.2105,0.0315,0.242,0.080574,22.526,-372.768039,-372.761951,-372.761007,-372.797595,7
3878,c1([nH]c(=O)[nH]n1)N,3.8827,48.24,-0.208,0.0401,0.2481,0.081015,22.596,-372.796889,-372.790688,-372.789744,-372.826706,7
3879,c1(n[nH]c(=O)o1)N,3.6857,44.69,-0.2229,0.031,0.2539,0.068348,21.444,-392.672883,-392.666896,-392.665952,-392.702597,7
3880,c1c(n[nH]c1O)N,2.5045,52.0,-0.1959,0.0546,0.2505,0.092045,24.269,-356.709466,-356.702945,-356.702001,-356.739359,7
3881,c1(nc([nH]n1)O)N,1.5351,47.65,-0.2064,0.0446,0.251,0.081297,22.521,-372.785072,-372.779053,-372.778109,-372.814504,7
3882,c1(c(n[nH]n1)N)N,0.9445,52.2,-0.1973,0.0168,0.214,0.093198,23.877,-352.874613,-352.867984,-352.867039,-352.904819,7
3883,c1(c(n[nH]n1)O)N,1.1279,48.34,-0.2026,0.011,0.2137,0.080429,23.156,-372.752005,-372.745511,-372.744567,-372.782099,7
3884,NC1=NOC(=N)N1,4.3517,50.01,-0.2179,0.027,0.2449,0.080183,22.46,-372.747155,-372.741143,-372.740199,-372.776711,7
3885,NC1=NOC(=N)O1,3.5288,46.16,-0.2377,0.0204,0.2581,0.067612,21.115,-392.620909,-392.61517,-392.614225,-392.650293,7
3886,c1([nH]c(=O)on1)N,6.0949,44.85,-0.2424,0.0181,0.2605,0.068342,21.136,-392.653825,-392.648066,-392.647122,-392.683213,7
3887,c1(noc(=O)o1)N,5.1783,41.27,-0.2594,0.0119,0.2712,0.055698,19.934,-412.528245,-412.522716,-412.521772,-412.557489,7
3888,c1(c(non1)N)N,4.6754,48.83,-0.2357,-0.0177,0.218,0.080176,22.548,-372.711859,-372.705791,-372.704847,-372.741471,7
3889,c1nc(on1)CN,2.4321,50.98,-0.2523,-0.0243,0.228,0.09201,21.376,-356.685238,-356.679015,-356.67807,-356.715969,7
3890,[NH3+]CC1=N[N-]N=N1,6.2445,50.78,-0.2734,-0.0076,0.2658,0.093034,21.317,-352.852117,-352.846051,-352.845107,-352.882318,7
3891,C(c1nnon1)N,3.5811,48.06,-0.2633,-0.0685,0.1949,0.079017,21.101,-372.686714,-372.680536,-372.679592,-372.717385,7
3892,c1c[nH]ncc1=O,5.3011,55.5,-0.228,-0.0402,0.1878,0.081491,19.748,-339.459612,-339.454352,-339.453408,-339.488597,7
3893,c1concc1=O,2.5281,51.32,-0.2544,-0.0708,0.1836,0.067759,18.997,-359.30132,-359.296137,-359.295193,-359.330338,7
3894,O=C1C=CON=N1,3.3067,46.55,-0.263,-0.0607,0.2023,0.049003,24.943,-375.430225,-375.421157,-375.420213,-375.469933,7
3895,c1c(=O)ncon1,2.4177,46.66,-0.2701,-0.0861,0.184,0.055941,17.987,-375.359188,-375.354066,-375.353122,-375.388412,7
3896,c1c(=O)cnon1,0.2386,48.24,-0.2681,-0.1008,0.1674,0.05495,18.514,-375.30706,-375.301908,-375.300964,-375.336105,7
3897,c1c(=O)nnon1,1.5473,45.28,-0.2714,-0.12,0.1514,0.04133,19.012,-391.337881,-391.332272,-391.331328,-391.367925,7
3898,O=C1N=CON=N1,1.7309,41.79,-0.2961,-0.057,0.2391,0.038631,23.419,-391.518453,-391.509552,-391.508608,-391.558096,7
3899,c1(=O)nnonn1,0.8069,40.62,-0.2886,-0.1401,0.1485,0.028773,18.268,-407.364323,-407.358989,-407.358045,-407.393485,7
3900,c1cc(=O)[nH]nc1,3.0603,55.05,-0.2416,-0.0658,0.1759,0.081654,19.353,-339.474134,-339.468985,-339.468041,-339.503018,7
3901,c1cn[nH]c(=O)n1,3.9663,51.0,-0.2629,-0.0908,0.1721,0.069624,18.41,-355.520098,-355.515019,-355.514075,-355.549098,7
3902,c1c(=O)[nH]ncn1,1.6216,50.96,-0.2549,-0.088,0.1669,0.069709,18.485,-355.517745,-355.512683,-355.511739,-355.546612,7
3903,O=C1NN=NC=C1,1.0953,51.07,-0.2632,-0.0857,0.1775,0.069139,18.61,-355.497046,-355.491966,-355.491022,-355.525927,7
3904,c1nc(=O)[nH]nn1,1.7883,46.67,-0.2704,-0.111,0.1594,0.05722,17.665,-371.546126,-371.5411,-371.540156,-371.575153,7
3905,c1cc(=O)onc1,5.0371,51.21,-0.2729,-0.0918,0.1811,0.06766,19.039,-359.315205,-359.309996,-359.309051,-359.344257,7
3906,c1cnoc(=O)n1,4.9976,47.1,-0.2823,-0.1176,0.1647,0.05554,18.138,-375.359407,-375.354211,-375.353267,-375.38892,7
3907,c1c(=O)oncn1,2.7399,46.97,-0.2754,-0.116,0.1594,0.055765,18.132,-375.35753,-375.352401,-375.351457,-375.386615,7
3908,O=C1ON=NC=C1,3.9742,47.55,-0.2841,-0.1149,0.1692,0.054764,18.839,-375.344926,-375.339618,-375.338674,-375.374123,7
3909,c1nc(=O)onn1,3.1252,43.15,-0.2947,-0.1404,0.1543,0.042699,17.906,-391.391111,-391.385777,-391.384833,-391.421267,7
3910,c1cn[nH]c1C=O,1.9498,55.67,-0.2674,-0.0671,0.2003,0.080965,19.679,-339.469166,-339.463642,-339.462697,-339.498604,7
3911,c1cnoc1C=O,4.4753,52.01,-0.2768,-0.0867,0.19,0.067276,18.973,-359.31042,-359.304948,-359.304004,-359.33994,7
3912,c1c(onn1)C=O,3.4619,47.97,-0.2923,-0.1056,0.1867,0.054751,18.459,-375.348487,-375.343035,-375.34209,-375.378044,7
3913,c1c(cn[nH]1)C=O,4.6533,54.63,-0.2508,-0.0427,0.2081,0.080839,19.854,-339.467091,-339.461501,-339.460557,-339.496633,7
3914,c1c(nn[nH]1)C=O,6.6041,51.08,-0.2591,-0.0554,0.2037,0.068221,19.066,-355.496901,-355.491416,-355.490472,-355.52641,7
3915,c1c(con1)C=O,1.0032,50.24,-0.2698,-0.0686,0.2013,0.067405,18.999,-359.312853,-359.307358,-359.306414,-359.342422,7
3916,c1c(nno1)C=O,4.161,47.99,-0.2758,-0.0741,0.2017,0.05408,19.226,-375.351387,-375.345698,-375.344753,-375.381075,7
3917,c1nc(on1)C=O,2.4151,46.88,-0.2942,-0.1053,0.1889,0.0557,17.899,-375.370023,-375.364682,-375.363738,-375.399489,7
3918,c1c[nH]nc1C=O,5.3484,54.72,-0.2485,-0.0479,0.2005,0.080584,19.915,-339.462492,-339.4569,-339.455956,-339.492037,7
3919,c1c(n[nH]n1)C=O,2.9175,50.39,-0.2632,-0.0653,0.198,0.069124,18.637,-355.50199,-355.496567,-355.495623,-355.531479,7
3920,c1conc1C=O,4.8782,50.12,-0.271,-0.077,0.194,0.067056,19.145,-359.306313,-359.300767,-359.299823,-359.336004,7
3921,c1nc(no1)C=O,3.5241,45.5,-0.2817,-0.0904,0.1913,0.05559,17.984,-375.368783,-375.363411,-375.362467,-375.398327,7
3922,c1c(non1)C=O,3.5481,46.38,-0.2876,-0.0995,0.1881,0.054908,18.263,-375.328197,-375.322761,-375.321817,-375.357852,7
3923,C(=O)c1nnon1,1.4031,42.8,-0.2995,-0.1159,0.1836,0.042335,17.853,-391.370332,-391.364933,-391.363989,-391.399878,7
3924,c1cnn(c1)C=O,4.3084,55.29,-0.2698,-0.0508,0.2191,0.080394,19.446,-339.467484,-339.462046,-339.461102,-339.496824,7
3925,c1cn(nn1)C=O,5.1595,50.77,-0.2803,-0.074,0.2063,0.06787,18.768,-355.497878,-355.492468,-355.491524,-355.527272,7
3926,c1ncn(n1)C=O,2.7241,50.24,-0.291,-0.068,0.223,0.068939,18.263,-355.525451,-355.520145,-355.5192,-355.55477,7
3927,c1nncn1C=O,3.4428,49.35,-0.2798,-0.0717,0.2081,0.068393,18.643,-355.518342,-355.512942,-355.511998,-355.54774,7
3928,c1nnnn1C=O,4.7635,46.26,-0.3075,-0.091,0.2166,0.055787,17.869,-371.535911,-371.530591,-371.529647,-371.565308,7
3929,c1cnn(n1)C=O,3.2492,51.55,-0.2951,-0.0701,0.225,0.068808,18.265,-355.508682,-355.503415,-355.502471,-355.537916,7
3930,c1nnn(n1)C=O,3.1057,46.89,-0.3037,-0.0944,0.2093,0.056315,17.556,-371.541704,-371.536471,-371.535526,-371.570981,7
3931,C(=O)n1nnnn1,2.702,42.91,-0.3256,-0.1158,0.2099,0.043303,17.092,-387.558484,-387.553265,-387.552321,-387.58781,7
3932,c1c(c([nH]n1)O)O,2.3214,47.83,-0.207,0.0348,0.2418,0.079639,22.904,-376.575382,-376.569108,-376.568164,-376.605221,7
3933,c1c(nncn1)O,1.6498,50.52,-0.2466,-0.0757,0.1709,0.069053,18.619,-355.508183,-355.503143,-355.502198,-355.536937,7
3934,c1c(ncnn1)O,3.2241,50.29,-0.2453,-0.0655,0.1798,0.069261,18.491,-355.513035,-355.508016,-355.507072,-355.541787,7
3935,c1c(nnnn1)O,4.2366,46.93,-0.2669,-0.0921,0.1749,0.055581,18.347,-371.504707,-371.499605,-371.498661,-371.533604,7
3936,c1([nH]nc(n1)O)O,3.0837,43.47,-0.226,0.0354,0.2615,0.068999,21.127,-392.662003,-392.656302,-392.655357,-392.691229,7
3937,c1cnnc(n1)O,3.6923,50.41,-0.2417,-0.0763,0.1654,0.069134,18.507,-355.510313,-355.5053,-355.504356,-355.539069,7
3938,c1nc(nnn1)O,3.9988,46.16,-0.2619,-0.0944,0.1675,0.056727,17.786,-371.537915,-371.532929,-371.531984,-371.566733,7
3939,c1([nH]c(nn1)O)O,3.0015,43.75,-0.2207,0.0547,0.2753,0.068384,21.373,-392.650949,-392.645218,-392.644274,-392.68019,7
3940,OC1=NNC(=N)N1,2.0759,49.13,-0.1974,0.0457,0.2431,0.080647,22.518,-372.765028,-372.759054,-372.75811,-372.794502,7
3941,c1(=O)[nH]c(n[nH]1)O,3.0981,44.0,-0.2178,0.0439,0.2616,0.068553,21.422,-392.676111,-392.670152,-392.669208,-392.705853,7
3942,c1(=O)[nH]nc(o1)O,3.6831,40.61,-0.2404,0.0261,0.2664,0.056089,19.952,-412.548009,-412.542359,-412.541415,-412.577533,7
3943,c1(c(n[nH]n1)O)O,1.4129,44.41,-0.2188,0.0032,0.2219,0.068039,21.908,-392.627857,-392.621697,-392.620753,-392.657653,7
3944,OC1=NOC(=N)O1,2.6402,42.23,-0.2533,0.0135,0.2668,0.055405,19.522,-412.494644,-412.489287,-412.488342,-412.523776,7
3945,c1(noc(=O)o1)O,3.9731,37.46,-0.2814,0.0027,0.2842,0.043532,18.291,-432.401755,-432.396621,-432.395677,-432.43074,7
3946,c1cn[nH]c1CO,3.7765,55.48,-0.231,0.0251,0.2561,0.104126,22.653,-340.647778,-340.641417,-340.640472,-340.678405,7
3947,c1cnoc1CO,2.1679,51.84,-0.2582,-0.0147,0.2435,0.090919,21.682,-360.499243,-360.493094,-360.49215,-360.529707,7
3948,c1c([nH]nn1)CO,5.8627,51.83,-0.2502,0.0003,0.2505,0.091607,21.885,-356.680129,-356.673745,-356.672801,-356.711319,7
3949,c1c(onn1)CO,3.1745,48.47,-0.2746,-0.0415,0.2331,0.07826,21.361,-376.540686,-376.53454,-376.533596,-376.571056,7
3950,c1c(cn[nH]1)CO,1.4855,54.98,-0.2386,0.0173,0.2558,0.104344,22.578,-340.646073,-340.639749,-340.638805,-340.676943,7
3951,c1c(nn[nH]1)CO,3.3514,51.43,-0.2479,0.0036,0.2514,0.091656,21.929,-356.683566,-356.677201,-356.676257,-356.714708,7
3952,c1c(con1)CO,2.3071,51.11,-0.2596,-0.0155,0.2442,0.091082,21.588,-360.495137,-360.489,-360.488056,-360.525683,7
3953,c1c(nno1)CO,4.0075,48.05,-0.2671,-0.0365,0.2306,0.078119,21.34,-376.538277,-376.532007,-376.531063,-376.569087,7
3954,c1nc([nH]n1)CO,3.71,50.79,-0.2544,0.0172,0.2715,0.092473,21.546,-356.712771,-356.706413,-356.705469,-356.744336,7
3955,c1nc(on1)CO,0.737,47.37,-0.2859,-0.034,0.2519,0.079215,20.626,-376.564691,-376.5586,-376.557655,-376.595223,7
3956,c1c[nH]nc1CO,1.2726,55.45,-0.2399,0.025,0.2649,0.103848,22.914,-340.646592,-340.640167,-340.639223,-340.677445,7
3957,c1[nH]nc(n1)CO,4.123,50.74,-0.2596,0.0001,0.2597,0.092814,21.338,-356.712228,-356.706155,-356.705211,-356.742719,7
3958,c1c(n[nH]n1)CO,1.6896,51.18,-0.2564,-0.0018,0.2546,0.09239,21.63,-356.688211,-356.681916,-356.680972,-356.719275,7
3959,c1conc1CO,2.6536,51.59,-0.2619,-0.0093,0.2526,0.090699,21.848,-360.496984,-360.490747,-360.489803,-360.52764,7
3960,c1nc(no1)CO,2.1685,47.11,-0.2846,-0.0343,0.2503,0.079608,20.437,-376.563238,-376.557315,-376.556371,-376.593512,7
3961,c1c(non1)CO,4.3064,47.81,-0.2888,-0.044,0.2448,0.078554,20.953,-376.521083,-376.514924,-376.51398,-376.551913,7
3962,C(c1nnon1)O,1.922,44.22,-0.3046,-0.0789,0.2257,0.066444,20.149,-392.565188,-392.559225,-392.55828,-392.595658,7
3963,c1c[nH]ccc1=NO,4.0801,72.24,-0.1707,0.0003,0.1711,0.109378,26.577,-378.713196,-378.706283,-378.705338,-378.744036,8
3964,c1coccc1=NO,1.1191,67.42,-0.198,-0.0184,0.1797,0.09696,24.876,-398.579695,-398.573169,-398.572225,-398.610316,8
3965,c1c[nH]ncc1=NO,2.8286,68.93,-0.1864,-0.0289,0.1575,0.097542,25.456,-394.740014,-394.733273,-394.732329,-394.770823,8
3966,c1concc1=NO,1.7744,64.54,-0.2178,-0.054,0.1638,0.084181,24.302,-414.586179,-414.579681,-414.578737,-414.616878,8
3967,c1c(=NO)cnon1,3.5253,61.38,-0.2438,-0.0741,0.1697,0.071577,23.658,-430.598508,-430.592081,-430.591137,-430.629233,8
3968,CC(=NO)C(C)(C)C,0.5546,77.68,-0.2396,0.019,0.2586,0.185185,37.732,-366.238594,-366.228499,-366.227555,-366.272699,8
3969,CC(=NO)C(C)(C)O,1.3718,70.74,-0.2429,0.013,0.2558,0.161039,36.845,-402.167398,-402.15732,-402.156375,-402.201781,8
3970,CC(=NO)CC(=O)C,2.0226,68.73,-0.236,-0.0263,0.2096,0.138424,33.078,-400.98659,-400.976999,-400.976055,-401.021999,8
3971,CC(=NO)CC(=NO)C,0.227,79.11,-0.2435,-0.0062,0.2373,0.155061,38.018,-456.274359,-456.263447,-456.262503,-456.31175,9
3972,CC(=NO)CC(=O)N,3.033,64.58,-0.2384,-0.0054,0.233,0.128252,32.585,-417.059279,-417.049833,-417.048889,-417.095303,8
3973,CC(C)CC(=NO)C,0.677,78.35,-0.2384,0.0166,0.255,0.185482,36.801,-366.240676,-366.230361,-366.229416,-366.276382,8
3974,CC(O)CC(C)=NO,1.5631,71.09,-0.2409,0.0109,0.2518,0.161999,35.582,-402.163339,-402.153281,-402.152337,-402.198918,8
3975,CC1(CC(=NO)C1)C,1.016,75.8,-0.2397,0.0087,0.2484,0.163096,33.286,-365.021781,-365.012945,-365.012001,-365.055973,8
3976,CC1(O)CC(C1)=NO,1.7196,68.69,-0.2416,0.0078,0.2494,0.139434,32.203,-400.948972,-400.940452,-400.939507,-400.981779,8
3977,CC#CCC(=NO)C,0.8255,76.77,-0.2431,0.012,0.255,0.138461,33.775,-363.806149,-363.796006,-363.795062,-363.843823,8
3978,CC(=NO)C#CC#C,0.8166,87.22,-0.2314,-0.0561,0.1754,0.091995,30.759,-361.37166,-361.36287,-361.361926,-361.405371,8
3979,CC(=NO)C#CC#N,5.2265,78.7,-0.262,-0.081,0.181,0.081977,28.312,-377.470281,-377.461923,-377.460979,-377.503856,8
3980,CC(=NO)C#CC=O,4.1003,76.59,-0.2568,-0.0857,0.1711,0.092065,29.331,-398.536399,-398.527448,-398.526503,-398.571419,8
3981,CC(=NO)CCC#C,0.7158,74.57,-0.2443,0.0082,0.2525,0.138695,33.577,-363.795555,-363.786012,-363.785068,-363.830534,8
3982,CC(=NO)CCC#N,4.0175,69.37,-0.2586,-0.006,0.2526,0.128485,31.433,-379.903682,-379.894511,-379.893567,-379.938544,8
3983,CC(=NO)CCC=O,2.2509,69.61,-0.2463,-0.0258,0.2205,0.138576,32.368,-400.973076,-400.963491,-400.962547,-401.008934,8
3984,CC(=NO)CNC=O,3.7818,66.02,-0.2475,-0.0006,0.2469,0.12826,31.524,-417.047906,-417.03859,-417.037646,-417.083507,8
3985,CC(COC=N)=NO,3.0391,66.7,-0.2593,-0.0074,0.2519,0.128105,31.279,-417.012895,-417.003688,-417.002743,-417.048094,8
3986,CC(=NO)COC=O,3.6963,62.29,-0.2646,-0.0126,0.252,0.115763,30.325,-436.915926,-436.90686,-436.905916,-436.95116,8
3987,CC(=NO)C#CCO,1.2814,74.49,-0.227,-0.0242,0.2028,0.115331,32.229,-399.721231,-399.71153,-399.710586,-399.757788,8
3988,CCC#CC(=NO)C,0.8541,81.69,-0.2238,-0.0207,0.2031,0.139078,33.471,-363.807196,-363.797334,-363.796389,-363.843771,8
3989,CC(=NO)CCCO,1.4599,72.0,-0.2396,0.0169,0.2565,0.162524,34.921,-402.159485,-402.149321,-402.148376,-402.195685,8
3990,CCCCC(=NO)C,0.7178,79.32,-0.2378,0.0182,0.256,0.18597,36.184,-366.239746,-366.229382,-366.228438,-366.276079,8
3991,CCOCC(=NO)C,1.0087,73.21,-0.2454,0.01,0.2554,0.161994,34.493,-402.156301,-402.146194,-402.14525,-402.192448,8
3992,CC(=NO)CCOC,1.2366,72.58,-0.2425,0.0125,0.255,0.162185,34.394,-402.152054,-402.141941,-402.140996,-402.188143,8
3993,CC1(CCC1=NO)C,0.7395,75.32,-0.2401,0.0102,0.2503,0.163126,33.427,-365.021618,-365.012529,-365.011585,-365.056651,8
3994,CC1(C(=NO)CN1)C,1.198,71.91,-0.2278,0.0066,0.2344,0.151962,32.717,-381.061103,-381.052279,-381.051335,-381.09405,8
3995,CC1(C(=NO)CO1)C,1.0785,68.31,-0.2459,0.001,0.2469,0.139181,31.893,-400.944193,-400.935445,-400.934501,-400.977158,8
3996,CC1(O)CCC1=NO,0.9421,68.25,-0.2486,0.0004,0.249,0.139515,32.281,-400.947904,-400.939105,-400.938161,-400.981336,8
3997,C#CCC(=NO)C#C,0.6382,70.97,-0.2459,-0.0376,0.2084,0.091451,30.819,-361.34644,-361.337818,-361.336874,-361.379798,8
3998,C#CC(=NO)CC#N,4.0964,65.92,-0.2614,-0.054,0.2074,0.081305,28.613,-377.45374,-377.445525,-377.44458,-377.486899,8
3999,C#CC(=NO)CC=O,2.3826,66.14,-0.2489,-0.0553,0.1935,0.091529,29.522,-398.527244,-398.518642,-398.517698,-398.561461,8
4000,CC#CC(=NO)C#C,0.8254,78.37,-0.2297,-0.051,0.1787,0.091713,30.82,-361.359729,-361.350685,-361.34974,-361.394687,8
4001,CC#CC(=NO)CO,1.0207,73.63,-0.2235,-0.0215,0.202,0.11518,32.41,-399.723392,-399.713649,-399.712704,-399.760664,8
4002,CCC(=NO)C#CC,0.909,80.29,-0.2251,-0.0212,0.2039,0.139236,33.44,-363.806726,-363.79687,-363.795926,-363.843568,8
4003,CCC(=NO)CC#C,0.5502,73.16,-0.2489,0.0052,0.2541,0.139159,33.409,-363.793251,-363.783926,-363.782982,-363.827622,8
4004,CCC(=NO)CC#N,3.3164,68.44,-0.2646,-0.0094,0.2551,0.128611,31.419,-379.901562,-379.89259,-379.891645,-379.935869,8
4005,CCC(=NO)CC=O,2.1277,68.88,-0.2455,-0.0377,0.2078,0.139195,32.147,-400.972102,-400.962745,-400.9618,-401.007505,8
4006,CCCC(=NO)C#C,0.2935,75.98,-0.2393,-0.0296,0.2097,0.139005,33.395,-363.794652,-363.785273,-363.784328,-363.829028,8
4007,COCC(=NO)C#C,1.289,69.79,-0.2408,-0.0319,0.209,0.114999,31.602,-399.701038,-399.691869,-399.690925,-399.735353,8
4008,C#CC(=NO)CCO,1.1136,68.57,-0.2417,-0.0329,0.2088,0.115546,32.157,-399.714593,-399.705417,-399.704473,-399.748783,8
4009,C[NH2+]CC(C=O)=N[O-],6.5567,69.47,-0.2347,-0.0764,0.1583,0.129307,29.84,-416.991713,-416.983002,-416.982058,-417.025505,8
4010,CCC(=NO)CCO,0.9709,71.2,-0.2417,0.0087,0.2504,0.163301,34.693,-402.158561,-402.148711,-402.147767,-402.193784,8
4011,CCC(=NO)COC,0.7511,70.69,-0.2502,0.0026,0.2528,0.163061,34.114,-402.149144,-402.139363,-402.138419,-402.184274,8
4012,CCCC(=NO)CC,0.6297,78.63,-0.2383,0.0158,0.2541,0.186636,36.004,-366.2381,-366.227998,-366.227054,-366.273475,8
4013,CCCC(=NO)CO,1.49,71.4,-0.254,-0.001,0.253,0.163628,34.273,-402.158833,-402.149256,-402.148312,-402.19348,8
4014,C[NH2+]CC(CO)=N[O-],8.7692,71.67,-0.146,0.0102,0.1562,0.153041,32.25,-418.138616,-418.129558,-418.128614,-418.172491,8
4015,C(CO)C(=NO)CO,2.4532,63.88,-0.2561,-0.008,0.248,0.140288,32.969,-438.079288,-438.069958,-438.069014,-438.113875,8
4016,CC(=NO)C(=NO)C#C,0.1976,79.57,-0.2313,-0.0521,0.1792,0.108567,34.926,-453.828674,-453.818896,-453.817952,-453.863645,9
4017,NC(=[NH2+])C(=N[O-])C#N,8.6565,66.06,-0.2025,-0.062,0.1405,0.083084,28.975,-410.814514,-410.806401,-410.805457,-410.846854,8
4018,NC(=[NH2+])C(C=O)=N[O-],8.9283,66.52,-0.1824,-0.0552,0.1272,0.093351,29.73,-431.877352,-431.869068,-431.868124,-431.909912,8
4019,CC(C#C)C(C)=NO,0.4104,73.29,-0.2469,0.0089,0.2557,0.138312,34.242,-363.794421,-363.784845,-363.783901,-363.828868,8
4020,CC(C#N)C(C)=NO,3.6702,68.16,-0.2637,-0.0096,0.2542,0.128017,32.14,-379.902336,-379.89309,-379.892146,-379.936783,8
4021,CC(C)C(=NO)C#C,0.6098,75.65,-0.2379,-0.0287,0.2092,0.138845,33.969,-363.794454,-363.785066,-363.784122,-363.828924,8
4022,CC(O)C(=NO)C#C,1.0923,68.54,-0.2437,-0.0383,0.2054,0.115179,32.789,-399.717886,-399.708798,-399.707853,-399.7514,8
4023,CC(C=O)C(C)=NO,2.1285,69.05,-0.2434,-0.0371,0.2064,0.138306,33.093,-400.974371,-400.964779,-400.963835,-401.009486,8
4024,CCC(=NO)C(=NO)C,0.0185,81.65,-0.2283,-0.0329,0.1955,0.156231,37.568,-456.275959,-456.265455,-456.264511,-456.312007,9
4025,CCC(=NO)C(=O)N,3.2707,65.16,-0.2519,-0.038,0.2139,0.128956,32.426,-417.060638,-417.051394,-417.05045,-417.095408,8
4026,CC(=NO)C(=O)NC,3.2795,67.1,-0.247,-0.0365,0.2105,0.128485,32.091,-417.057766,-417.048335,-417.04739,-417.092636,8
4027,NC(=[NH2+])C(CO)=N[O-],6.1903,67.55,-0.1725,-0.0351,0.1374,0.117945,31.735,-433.071644,-433.062903,-433.061959,-433.104759,8
4028,CC(C)C(=NO)CO,2.1248,70.32,-0.2491,0.0065,0.2556,0.162711,35.258,-402.159952,-402.150163,-402.149219,-402.194344,8
4029,CCC(=NO)C(C)C,0.5175,77.58,-0.2402,0.0158,0.256,0.186407,36.564,-366.237293,-366.227364,-366.22642,-366.271513,8
4030,CCC(=NO)C(C)O,1.4951,70.96,-0.2421,0.01,0.2521,0.162644,35.506,-402.162534,-402.152667,-402.151723,-402.196966,8
4031,CC(=NO)C(O)CO,2.3481,63.95,-0.255,-0.006,0.249,0.139445,33.634,-438.087775,-438.078301,-438.077357,-438.122432,8
4032,CC(CO)C(C)=NO,1.5359,70.68,-0.2433,0.0134,0.2567,0.162312,35.636,-402.16002,-402.149955,-402.149011,-402.195041,8
4033,CCC(C)C(C)=NO,0.616,78.27,-0.2384,0.0195,0.2579,0.185737,36.838,-366.238059,-366.227792,-366.226848,-366.273282,8
4034,CCC(O)C(C)=NO,1.7157,71.44,-0.2452,0.0095,0.2547,0.16182,35.823,-402.163413,-402.153172,-402.152228,-402.198982,8
4035,COC(C)C(C)=NO,1.0096,71.98,-0.2441,0.0125,0.2567,0.161531,35.347,-402.153837,-402.143618,-402.142674,-402.189457,8
4036,CC(=NO)C1(CC1)C,0.5893,74.93,-0.235,0.0158,0.2508,0.163085,33.964,-365.018423,-365.009236,-365.008291,-365.052231,8
4037,CC(=NO)C1(C)CN1,1.2266,71.48,-0.2363,0.0028,0.2392,0.151866,33.05,-381.059702,-381.050648,-381.049703,-381.093421,8
4038,CC(=NO)C1(C)CO1,1.4383,67.48,-0.2516,0.0029,0.2545,0.138727,32.456,-400.942217,-400.933098,-400.932154,-400.97635,8
4039,CC(=NO)C1(CC1)O,0.8852,68.02,-0.237,0.0063,0.2432,0.139406,32.715,-400.943819,-400.934945,-400.934,-400.977403,8
4040,C1C(=NO)C=CC1=O,2.9305,68.46,-0.2498,-0.0787,0.1711,0.095483,25.642,-398.594809,-398.587903,-398.586959,-398.626086,8
4041,C1C(=NO)C=CC1=NO,0.5351,83.3,-0.2196,-0.0621,0.1575,0.112126,30.721,-453.881344,-453.873141,-453.872196,-453.914254,9
4042,ON=C1COC(=N)C1,2.5911,62.63,-0.2627,-0.0171,0.2456,0.107142,26.637,-415.835076,-415.827718,-415.826774,-415.867523,8
4043,C1CC(=O)CC1=NO,2.1549,64.68,-0.2459,-0.0282,0.2177,0.11799,27.775,-399.79375,-399.786242,-399.785298,-399.826031,8
4044,C1CC(=NO)CC1=NO,0.2856,75.69,-0.2461,-0.006,0.2401,0.134974,32.599,-455.080627,-455.07196,-455.071015,-455.114246,9
4045,C1C(=NO)CNC1=O,3.3688,61.51,-0.2502,-0.011,0.2392,0.107587,26.957,-415.863473,-415.856091,-415.855147,-415.895605,8
4046,C1C(=NO)COC1=O,3.7377,57.53,-0.269,-0.0249,0.2441,0.095044,25.653,-435.737249,-435.730107,-435.729162,-435.769327,8
4047,CC1=CC(=NO)CC1,1.8225,78.45,-0.2109,-0.0193,0.1916,0.141862,29.887,-363.852887,-363.84474,-363.843796,-363.885767,8
4048,CC1=CC(=NO)CN1,2.8045,75.27,-0.1832,-0.0079,0.1752,0.13065,29.551,-379.900911,-379.892938,-379.891994,-379.933077,8
4049,C1CC(=NO)C=C1N,3.6331,75.67,-0.1852,0.0046,0.1898,0.131388,29.784,-379.908074,-379.900149,-379.899205,-379.940521,8
4050,CC1=CCC(=NO)C1,0.916,74.19,-0.2302,0.0126,0.2428,0.141322,29.983,-363.846953,-363.83893,-363.837986,-363.879332,8
4051,CC1CC(C=C1)=NO,1.3624,76.6,-0.2181,-0.0255,0.1926,0.142203,29.562,-363.845008,-363.837114,-363.83617,-363.877567,8
4052,CN1CC(=NO)C=C1,2.6455,75.64,-0.1809,-0.0115,0.1695,0.130557,28.946,-379.887533,-379.879621,-379.878677,-379.919671,8
4053,ON=C1CC(O)C=C1,0.9572,69.11,-0.2298,-0.0379,0.1919,0.118789,28.25,-399.768262,-399.760662,-399.759718,-399.800889,8
4054,CC1CC(CO1)=NO,1.0211,67.29,-0.2467,0.0034,0.2501,0.141572,29.674,-400.967338,-400.959355,-400.95841,-400.999772,8
4055,CC1CCC(C1)=NO,0.9579,75.11,-0.2366,0.0147,0.2513,0.165536,31.286,-365.049555,-365.041332,-365.040388,-365.082059,8
4056,ON=C1CCC(O)C1,0.9769,67.71,-0.2405,0.0094,0.2498,0.14201,30.081,-400.97268,-400.964706,-400.963761,-401.005024,8
4057,CC12CC(=NO)C1N2,1.2283,70.27,-0.2362,0.0062,0.2423,0.129957,29.032,-379.840098,-379.832439,-379.831494,-379.871842,8
4058,CC12CC(=NO)C1O2,2.0126,66.33,-0.2462,0.0007,0.2469,0.116784,28.58,-399.718217,-399.710589,-399.709645,-399.749977,8
4059,CC12CC1C(C2)=NO,1.4832,73.82,-0.2265,0.0186,0.2451,0.141222,29.969,-363.797834,-363.790015,-363.789071,-363.829657,8
4060,ON=C1CC2(O)CC12,1.9294,66.28,-0.231,0.0141,0.2451,0.117394,28.907,-399.718609,-399.711022,-399.710077,-399.75023,8
4061,ON=C1CC(C1)C#C,0.3517,72.32,-0.2474,0.0018,0.2491,0.116724,29.716,-362.574558,-362.566519,-362.565575,-362.607265,8
4062,ON=C1CC(C1)C#N,3.5412,66.86,-0.2618,-0.0144,0.2473,0.106582,27.515,-378.681756,-378.674109,-378.673165,-378.714294,8
4063,ON=C1CC(C1)C=O,2.0829,67.18,-0.2536,-0.0308,0.2228,0.116728,28.481,-399.752057,-399.744036,-399.743092,-399.785367,8
4064,C1C(=NO)CN1C=O,3.6192,64.67,-0.2514,-0.0197,0.2317,0.106128,27.158,-415.814778,-415.806955,-415.806011,-415.847817,8
4065,CCC1CC(C1)=NO,1.0773,76.33,-0.2392,0.0103,0.2496,0.16393,32.32,-365.018451,-365.009625,-365.008681,-365.052342,8
4066,CCN1CC(=NO)C1,0.8978,73.79,-0.2197,0.0058,0.2255,0.152306,31.231,-381.050515,-381.04192,-381.040976,-381.083748,8
4067,COC1CC(C1)=NO,1.3596,69.84,-0.2423,0.0063,0.2485,0.14004,30.669,-400.9337,-400.925175,-400.924231,-400.96708,8
4068,OCC1CC(C1)=NO,1.7717,68.98,-0.2403,0.0083,0.2487,0.140452,31.014,-400.938864,-400.930222,-400.929278,-400.973415,8
4069,CC(=NO)CC1CC1,0.6798,75.47,-0.239,0.0163,0.2553,0.163655,32.984,-365.01517,-365.005973,-365.005029,-365.050046,8
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4179,ON=C1C2NC2C1O,2.7895,61.97,-0.2372,-0.0027,0.2345,0.106974,27.104,-415.752282,-415.745125,-415.74418,-415.783651,8
4180,ON=C1C2OC2C1O,1.7223,58.0,-0.2508,-0.0144,0.2364,0.09414,26.354,-435.632781,-435.625711,-435.624767,-435.664142,8
4181,ON=C1CC2CCC12,0.9635,72.07,-0.2382,0.007,0.2452,0.14239,28.027,-363.794188,-363.786831,-363.785887,-363.826182,8
4182,ON=C1CC2COC12,2.0856,65.41,-0.2466,-0.0097,0.2369,0.118715,26.179,-399.711969,-399.704975,-399.704031,-399.74345,8
4183,ON=C1CC2OCC12,1.2078,65.0,-0.2464,-0.0034,0.243,0.118602,26.284,-399.715016,-399.708014,-399.707069,-399.746464,8
4184,ON=C1CN2CCC12,1.1582,68.49,-0.223,-0.0029,0.2201,0.130891,26.982,-379.826062,-379.818892,-379.817948,-379.857794,8
4185,CC1C2CC(=NO)C12,1.226,72.79,-0.2283,0.0156,0.2439,0.14159,29.549,-363.792876,-363.785131,-363.784187,-363.824764,8
4186,CC1C2N1CC2=NO,1.1958,69.39,-0.2278,0.0013,0.2291,0.129956,28.636,-379.828433,-379.820845,-379.819901,-379.860187,8
4187,ON=C1CC2C(O)C12,1.3157,65.45,-0.2292,0.0146,0.2438,0.118048,28.249,-399.717353,-399.709901,-399.708957,-399.748974,8
4188,ON=C1C=CC2CC12,1.1915,72.55,-0.2185,-0.0328,0.1857,0.120139,26.128,-362.621188,-362.61458,-362.613636,-362.651726,8
4189,ON=C1C=CC2NC12,1.7672,68.84,-0.228,-0.0398,0.1882,0.108648,25.33,-378.656024,-378.649541,-378.648597,-378.686504,8
4190,ON=C1C=CC2OC12,1.8724,64.55,-0.2415,-0.0535,0.188,0.095902,24.532,-398.537427,-398.531058,-398.530114,-398.567867,8
4191,ON=C1C=CN2CC12,1.036,69.44,-0.2131,-0.0352,0.1778,0.108369,25.224,-378.659133,-378.65264,-378.651695,-378.689602,8
4192,ON=C1CCC2CC12,1.1002,71.87,-0.2277,0.017,0.2446,0.14356,27.913,-363.827826,-363.820723,-363.819779,-363.858995,8
4193,ON=C1CCC2NC12,1.7299,68.5,-0.2305,0.0103,0.2408,0.132158,27.096,-379.867929,-379.860969,-379.860025,-379.899011,8
4194,ON=C1CCC2OC12,1.8769,64.65,-0.246,-0.002,0.244,0.119407,26.262,-399.751695,-399.744835,-399.743891,-399.782764,8
4195,ON=C1COC2CC12,0.8787,64.76,-0.2338,0.0036,0.2374,0.119022,26.556,-399.739905,-399.732947,-399.732003,-399.771065,8
4196,ON=C1C2CC1C=C2,0.9564,69.3,-0.233,0.0036,0.2366,0.119647,25.909,-362.575851,-362.569323,-362.568379,-362.60637,8
4197,ON=C1C2NC1C=C2,1.875,65.59,-0.2271,-0.0092,0.2179,0.10828,25.141,-378.610885,-378.604482,-378.603538,-378.641314,8
4198,ON=C1C2OC1C=C2,1.5774,61.7,-0.2382,-0.0151,0.2231,0.0953,24.595,-398.487937,-398.481581,-398.480637,-398.518384,8
4199,ON=C1C2CC1CC2,1.1239,71.76,-0.2385,0.0239,0.2623,0.144212,27.008,-363.806084,-363.799283,-363.798339,-363.836898,8
4200,ON=C1C2CC1OC2,1.5306,65.07,-0.2407,0.0057,0.2464,0.119802,25.602,-399.716892,-399.710318,-399.709374,-399.747567,8
4201,ON=C1C2CCC1N2,0.1657,68.44,-0.2293,0.0196,0.2489,0.132802,26.363,-379.842434,-379.835706,-379.834762,-379.873241,8
4202,ON=C1C2CCC1O2,1.4241,64.33,-0.2491,0.0095,0.2586,0.119718,25.777,-399.721098,-399.714436,-399.713492,-399.751905,8
4203,ON=C1C2C3C1CN23,1.3376,64.76,-0.2333,0.0107,0.244,0.107914,24.508,-378.597348,-378.591085,-378.590141,-378.627638,8
4204,ON=C1C2C3CC1C23,1.5749,68.37,-0.2253,0.0282,0.2535,0.119582,25.493,-362.562224,-362.555809,-362.554865,-362.592612,8
4205,ON=C1C2C3CC1N23,1.4924,65.17,-0.2319,0.0076,0.2396,0.108193,24.441,-378.609493,-378.603215,-378.602271,-378.639805,8
4206,ON=C1C2C3OC1C23,2.0959,60.88,-0.2343,0.0112,0.2455,0.095097,24.153,-398.469113,-398.462913,-398.461968,-398.499369,8
4207,c1ccc(cc1)F,1.2641,58.19,-0.243,-0.0087,0.2343,0.092123,20.115,-331.411639,-331.406505,-331.405561,-331.440449,7
4208,c1cnccc1F,0.9015,53.89,-0.2626,-0.0204,0.2422,0.080683,18.924,-347.459586,-347.454601,-347.453656,-347.488338,7
4209,c1cc(cnc1)F,1.9081,54.15,-0.259,-0.0328,0.2262,0.080595,18.976,-347.456674,-347.451683,-347.450738,-347.48542,7
4210,c1cnc(cn1)F,1.2151,50.27,-0.268,-0.0598,0.2082,0.068827,17.906,-363.508158,-363.503312,-363.502368,-363.53684,7
4211,c1c(cncn1)F,1.0018,49.78,-0.2608,-0.0539,0.2069,0.068855,18.01,-363.504227,-363.499332,-363.498388,-363.532944,7
4212,c1ccnc(c1)F,2.9725,53.92,-0.2597,-0.0319,0.2278,0.080753,18.863,-347.466594,-347.461636,-347.460692,-347.495316,7
4213,c1cnc(nc1)F,3.4815,49.41,-0.269,-0.054,0.2149,0.069183,17.709,-363.519194,-363.514378,-363.513434,-363.547867,7
4214,c1cnc(cn1)F,1.2151,50.27,-0.268,-0.0598,0.2082,0.068827,17.906,-363.508158,-363.503312,-363.502368,-363.53684,7
4215,c1cncnc1F,1.9091,49.34,-0.2718,-0.0449,0.2269,0.069165,17.794,-363.517297,-363.512453,-363.511509,-363.545987,7
4216,c1ncnc(n1)F,1.2187,44.68,-0.2928,-0.0676,0.2251,0.057617,16.669,-379.572458,-379.567741,-379.566797,-379.601107,7
4217,c1c(nncn1)F,2.2732,46.1,-0.2571,-0.0891,0.168,0.056285,17.318,-379.522177,-379.517358,-379.516414,-379.550875,7
4218,c1c(ncnn1)F,1.3461,45.92,-0.2584,-0.0808,0.1775,0.056441,17.226,-379.52703,-379.522219,-379.521275,-379.555739,7
4219,c1c(nnnn1)F,3.4819,42.6,-0.2799,-0.1078,0.1721,0.042706,17.15,-395.515911,-395.511002,-395.510058,-395.544769,7
4220,c1cnnc(n1)F,3.3481,46.06,-0.2572,-0.0899,0.1673,0.056396,17.148,-379.527167,-379.522386,-379.521442,-379.555854,7
4221,c1nc(nnn1)F,2.2694,41.93,-0.278,-0.1108,0.1672,0.043872,16.536,-395.551843,-395.547064,-395.546119,-395.580601,7
4222,CC#CC(F)(F)F,3.2346,43.99,-0.292,0.0148,0.3068,0.061589,23.69,-453.655583,-453.648296,-453.647351,-453.689181,7
4223,C#CCC(F)(F)F,1.6957,41.35,-0.282,0.0329,0.3148,0.06184,23.456,-453.654335,-453.64765,-453.646706,-453.685404,7
4224,C(C#N)C(F)(F)F,3.1808,36.99,-0.3469,0.0078,0.3547,0.05143,21.47,-469.758395,-469.752045,-469.751101,-469.789339,7
4225,C(C=O)C(F)(F)F,1.5037,37.03,-0.2745,-0.0448,0.2297,0.061541,22.491,-490.831786,-490.825028,-490.824084,-490.863587,7
4226,C(CO)C(F)(F)F,2.0437,39.74,-0.2805,0.0665,0.347,0.085733,24.942,-492.022084,-492.014746,-492.013802,-492.054335,7
4227,CCCC(F)(F)F,2.1377,46.73,-0.3446,0.086,0.4306,0.109275,26.166,-456.103432,-456.095918,-456.094973,-456.135756,7
4228,CNCC(F)(F)F,2.3821,43.79,-0.2384,0.0778,0.3162,0.098192,25.289,-472.135006,-472.127654,-472.12671,-472.167022,7
4229,COCC(F)(F)F,2.813,40.58,-0.2775,0.0719,0.3493,0.085308,24.403,-492.008892,-492.001581,-492.000636,-492.041109,7
4230,CC(=O)C(F)(F)F,2.3939,36.9,-0.28,-0.0521,0.2279,0.06114,23.371,-490.834069,-490.827048,-490.826104,-490.866146,7
4231,C(=N)(C(F)(F)F)N,3.9007,37.93,-0.2637,0.0017,0.2653,0.063437,23.621,-487.002792,-486.996143,-486.995199,-487.034002,7
4232,CC(C)C(F)(F)F,2.0582,46.27,-0.3436,0.0861,0.4298,0.108875,26.861,-456.105229,-456.097706,-456.096761,-456.13687,7
4233,CC(N)C(F)(F)F,2.8282,42.91,-0.2541,0.0696,0.3237,0.097977,26.44,-472.145935,-472.13853,-472.137586,-472.177433,7
4234,CC(O)C(F)(F)F,1.7532,39.45,-0.2918,0.0719,0.3637,0.085292,25.601,-492.026657,-492.019416,-492.018471,-492.058075,7
4235,C1CC1C(F)(F)F,2.2018,43.02,-0.316,0.0837,0.3997,0.08696,22.913,-454.878708,-454.872379,-454.871435,-454.909382,7
4236,FC(F)(F)C1CN1,1.23,39.65,-0.2713,0.0825,0.3538,0.075851,21.872,-470.915515,-470.909362,-470.908418,-470.94603,7
4237,FC(F)(F)C1CO1,2.2145,36.25,-0.2957,0.0685,0.3642,0.062871,21.176,-490.793044,-490.786942,-490.785997,-490.823619,7
4238,N=C1NC(=N)C=CO1,3.6601,65.57,-0.243,-0.0369,0.2061,0.098395,24.461,-394.819189,-394.81276,-394.811816,-394.849963,8
4239,N=C1NC(=N)N=CO1,2.695,61.19,-0.2542,-0.0502,0.2041,0.086769,23.324,-410.881568,-410.875269,-410.874325,-410.912405,8
4240,N=C1NC(=O)C=CO1,3.2855,59.74,-0.2554,-0.0481,0.2073,0.086103,23.439,-414.720389,-414.714133,-414.713189,-414.751024,8
4241,N=C1NC(=O)N=CO1,3.4253,55.3,-0.2771,-0.0621,0.215,0.074445,22.298,-430.77997,-430.773844,-430.7729,-430.810663,8
4242,N=C1NC(=O)NC=C1,2.387,64.38,-0.2295,-0.0273,0.2022,0.099168,24.51,-394.857481,-394.851096,-394.850152,-394.888044,8
4243,N=C1NC(=O)NC=N1,3.542,59.85,-0.2514,-0.0437,0.2077,0.087768,23.165,-410.919789,-410.913574,-410.91263,-410.950403,8
4244,N=C1NC(=O)OC=C1,1.3199,59.97,-0.2574,-0.0411,0.2163,0.08634,23.26,-414.723125,-414.716935,-414.71599,-414.753641,8
4245,N=C1NC(=O)OC=N1,1.9296,55.63,-0.2755,-0.0582,0.2173,0.074847,22.081,-430.787166,-430.781112,-430.780168,-430.817736,8
4246,N=C1NC=CC(=O)N1,5.398,64.22,-0.2308,-0.0334,0.1974,0.098908,24.772,-394.851816,-394.845354,-394.84441,-394.882445,8
4247,N=C1NC=CC(=O)O1,4.4761,60.95,-0.2417,-0.0503,0.1913,0.085886,23.737,-414.724166,-414.717813,-414.716869,-414.754907,8
4248,N=C1NC=NC(=O)N1,5.8264,59.61,-0.2587,-0.0464,0.2123,0.087354,23.443,-410.91001,-410.903731,-410.902787,-410.940656,8
4249,N=C1NC=NC(=O)O1,4.6313,56.13,-0.2756,-0.0641,0.2115,0.074289,22.427,-430.781834,-430.775649,-430.774705,-430.812631,8
4250,N=C1OC(=O)NC=C1,4.1531,60.9,-0.2431,-0.0434,0.1997,0.086016,23.588,-414.726994,-414.720684,-414.71974,-414.757661,8
4251,N=C1OC(=O)NC=N1,3.9379,56.4,-0.2732,-0.0598,0.2134,0.07427,22.374,-430.782444,-430.776268,-430.775324,-430.813289,8
4252,N=C1OC(=O)OC=C1,2.9145,56.37,-0.2726,-0.0571,0.2155,0.073048,22.407,-434.591172,-434.585027,-434.584083,-434.621848,8
4253,N=C1OC(=O)OC=N1,1.5438,52.04,-0.3025,-0.0744,0.2281,0.061291,21.307,-450.648187,-450.642158,-450.641214,-450.679023,8
4254,N=C1OC=CC(=O)O1,5.1549,56.12,-0.2746,-0.066,0.2086,0.072733,22.617,-434.584033,-434.577783,-434.576839,-434.615035,8
4255,N=C1OC=NC(=O)O1,4.821,51.61,-0.3044,-0.0812,0.2232,0.061047,21.468,-450.642351,-450.636232,-450.635288,-450.673439,8
4256,c1coc(=O)[nH]c1=O,2.5168,54.38,-0.282,-0.0569,0.2251,0.07417,22.212,-434.626169,-434.620149,-434.619205,-434.656582,8
4257,c1c[nH]c(=O)[nH]c1=O,4.1467,58.65,-0.2516,-0.0413,0.2103,0.087163,23.303,-414.76216,-414.755999,-414.755054,-414.792566,8
4258,CC1=CC(=N)N=CN1,6.3168,73.33,-0.2053,-0.0129,0.1923,0.121384,26.74,-358.889991,-358.882866,-358.881922,-358.921272,8
4259,CC1=CC(=N)N=CO1,3.8308,68.82,-0.2336,-0.0271,0.2065,0.108771,25.351,-378.760379,-378.753541,-378.752597,-378.791476,8
4260,Cc1cc(=O)cc[nH]1,6.7669,71.48,-0.2107,-0.0084,0.2022,0.120791,26.838,-362.730359,-362.723263,-362.722319,-362.761593,8
4261,Cc1cc(=O)cco1,4.3144,67.12,-0.2312,-0.0324,0.1988,0.108017,25.523,-382.596358,-382.589508,-382.588564,-382.627431,8
4262,Cc1cc(=O)nc[nH]1,7.8231,66.92,-0.2277,-0.021,0.2067,0.10907,25.692,-378.787302,-378.780346,-378.779402,-378.818559,8
4263,Cc1cc(=O)nco1,5.5368,62.62,-0.2492,-0.0421,0.2071,0.096237,24.515,-398.655631,-398.648879,-398.647935,-398.686791,8
4264,CC1=NC(=N)C=CO1,3.7008,68.21,-0.2346,-0.025,0.2095,0.108547,25.516,-378.761825,-378.754906,-378.753962,-378.793102,8
4265,CC1=NC(=N)N=CN1,7.065,68.21,-0.2269,-0.0302,0.1968,0.109309,25.801,-374.945155,-374.938037,-374.937092,-374.977083,8
4266,CC1=NC(=N)N=CO1,4.5195,63.85,-0.2571,-0.0395,0.2176,0.0967,24.487,-394.817573,-394.810756,-394.809812,-394.849035,8
4267,Cc1[nH]ccc(=O)n1,7.485,66.61,-0.2266,-0.0207,0.2059,0.108828,25.87,-378.788913,-378.781852,-378.780908,-378.820498,8
4268,Cc1nc(=O)cco1,5.0586,62.3,-0.2476,-0.0415,0.2061,0.096004,24.678,-398.656937,-398.650097,-398.649153,-398.68831,8
4269,Cc1nc(=O)nco1,5.8927,57.77,-0.2651,-0.0524,0.2127,0.084112,23.673,-414.714284,-414.70749,-414.706546,-414.746188,8
4270,NC1=CC(=N)N=CO1,4.9928,65.93,-0.213,-0.0226,0.1903,0.097986,25.245,-394.812844,-394.806214,-394.80527,-394.84355,8
4271,c1c[nH]c(cc1=O)N,6.9905,68.16,-0.2073,-0.0043,0.203,0.110101,26.525,-378.780318,-378.773503,-378.772559,-378.811015,8
4272,c1coc(cc1=O)N,5.3859,64.13,-0.2225,-0.0207,0.2017,0.097246,25.451,-398.649944,-398.643321,-398.642377,-398.680553,8
4273,c1c([nH]cnc1=O)N,8.359,63.84,-0.2232,-0.0146,0.2085,0.098344,25.444,-394.837997,-394.831301,-394.830357,-394.86876,8
4274,c1c(ocnc1=O)N,6.8005,59.88,-0.2372,-0.0312,0.206,0.085406,24.508,-414.7103,-414.70376,-414.702815,-414.741001,8
4275,NC1=NC(=N)C=CO1,4.7878,64.89,-0.2248,-0.0157,0.2091,0.098156,25.263,-394.821934,-394.815333,-394.814388,-394.852574,8
4276,NC1=[NH+]C(=N)N=C[N-]1,4.8312,64.91,-0.221,-0.03,0.1909,0.099408,25.136,-391.01982,-391.013192,-391.012248,-391.05051,8
4277,NC1=NC(=N)N=CO1,5.5909,60.79,-0.2389,-0.0322,0.2066,0.086278,24.293,-410.878529,-410.871993,-410.871049,-410.909357,8
4278,c1c[nH]c(nc1=O)N,7.7785,63.35,-0.2229,-0.0152,0.2078,0.098482,25.475,-394.846598,-394.839933,-394.838989,-394.877301,8
4279,c1coc(nc1=O)N,5.9358,59.07,-0.2384,-0.0294,0.209,0.085575,24.496,-414.718535,-414.711985,-414.711041,-414.749231,8
4280,c1[nH]c(nc(=O)n1)N,8.9868,58.96,-0.2391,-0.0278,0.2113,0.086555,24.472,-410.903012,-410.896395,-410.89545,-410.934076,8
4281,c1nc(=O)nc(o1)N,7.179,54.77,-0.2563,-0.0414,0.2149,0.073553,23.628,-430.777401,-430.770803,-430.769858,-430.808529,8
4282,OC1=CC(=N)C=CO1,4.5035,65.3,-0.2139,-0.0204,0.1935,0.09711,25.047,-398.628385,-398.621858,-398.620914,-398.658955,8
4283,OC1=CC(=N)N=CN1,6.6739,65.66,-0.2089,-0.017,0.1919,0.097637,25.573,-394.812599,-394.805817,-394.804873,-394.843457,8
4284,OC1=CC(=N)N=CO1,4.7563,61.03,-0.2269,-0.0327,0.1941,0.085416,24.013,-414.689462,-414.683046,-414.682101,-414.720075,8
4285,c1c[nH]c(cc1=O)O,5.7573,63.27,-0.2135,-0.0083,0.2052,0.097613,25.38,-398.661199,-398.654647,-398.653703,-398.691715,8
4286,c1coc(cc1=O)O,5.2914,59.4,-0.2324,-0.0308,0.2016,0.084813,24.07,-418.526902,-418.520547,-418.519603,-418.557371,8
4287,c1c([nH]cnc1=O)O,6.992,59.01,-0.2309,-0.021,0.2099,0.085934,24.167,-414.718012,-414.711614,-414.71067,-414.748578,8
4288,c1c(=O)ncoc1O,6.0524,55.21,-0.2522,-0.0427,0.2095,0.072986,23.06,-434.586118,-434.579865,-434.578921,-434.616675,8
4289,OC1=NC(=N)C=CN1,4.9742,64.41,-0.2103,-0.0115,0.1987,0.098756,24.846,-394.832837,-394.826381,-394.825436,-394.863383,8
4290,OC1=NC(=N)C=CO1,4.7211,60.27,-0.2388,-0.0277,0.2111,0.085905,23.592,-414.695285,-414.689049,-414.688105,-414.725726,8
4291,OC1=NC(=N)N=CN1,5.8833,60.14,-0.2299,-0.0293,0.2006,0.086972,23.663,-410.886702,-410.880366,-410.879422,-410.917473,8
4292,OC1=NC(=N)N=CO1,5.8079,56.15,-0.2572,-0.0456,0.2117,0.074002,22.611,-430.750178,-430.744028,-430.743084,-430.780795,8
4293,c1c[nH]c(nc1=O)O,6.2163,58.58,-0.2336,-0.0238,0.2099,0.086505,23.741,-414.731098,-414.724851,-414.723906,-414.76153,8
4294,c1coc(nc1=O)O,3.7288,54.34,-0.2535,-0.0425,0.2111,0.073874,22.335,-434.59565,-434.589642,-434.588698,-434.625999,8
4295,c1nc(=O)nc(o1)O,4.6263,50.15,-0.2731,-0.0562,0.2169,0.061981,21.322,-450.653146,-450.647212,-450.646268,-450.68374,8
4296,CC1=CC(=N)OC=C1,3.5506,73.8,-0.2097,-0.0395,0.1702,0.119902,26.668,-362.704384,-362.697343,-362.696399,-362.735585,8
4297,CC1=CC(=N)OC=N1,1.6587,69.13,-0.2332,-0.0504,0.1828,0.108346,25.551,-378.764992,-378.758118,-378.757174,-378.796092,8
4298,Cc1cc[nH]c(=O)c1,4.2198,71.72,-0.2128,-0.0309,0.1819,0.120942,26.432,-362.74464,-362.737679,-362.736734,-362.775778,8
4299,Cc1cc(=O)[nH]cn1,2.4113,67.09,-0.2399,-0.0411,0.1989,0.109425,25.218,-378.802574,-378.795805,-378.79486,-378.833579,8
4300,Cc1ccoc(=O)c1,4.8961,67.78,-0.234,-0.0516,0.1824,0.107749,25.646,-382.60904,-382.602157,-382.601213,-382.64018,8
4301,Cc1cc(=O)ocn1,3.0838,63.2,-0.261,-0.0629,0.1981,0.096151,24.578,-398.668817,-398.662088,-398.661144,-398.699857,8
4302,CC1=NC(=N)NC=N1,2.3981,67.86,-0.2318,-0.0501,0.1817,0.109894,25.285,-374.957655,-374.950795,-374.949851,-374.988858,8
4303,CC1=NC(=N)OC=C1,4.8522,69.24,-0.2313,-0.0587,0.1725,0.107723,25.832,-378.756416,-378.749396,-378.748451,-378.787974,8
4304,CC1=NC(=N)OC=N1,3.1236,64.24,-0.2585,-0.0693,0.1892,0.096244,24.707,-394.819257,-394.812413,-394.811469,-394.850643,8
4305,Cc1cc[nH]c(=O)n1,5.6691,67.26,-0.2348,-0.0495,0.1853,0.108944,25.489,-378.798097,-378.791181,-378.790237,-378.82949,8
4306,Cc1nc[nH]c(=O)n1,4.114,62.26,-0.2611,-0.0596,0.2015,0.097443,24.31,-394.858283,-394.851552,-394.850607,-394.889491,8
4307,Cc1ccoc(=O)n1,5.7504,63.34,-0.26,-0.0704,0.1896,0.095537,24.865,-398.662078,-398.655174,-398.654229,-398.693635,8
4308,Cc1ncoc(=O)n1,3.7839,58.46,-0.2843,-0.0818,0.2026,0.083999,23.798,-414.723944,-414.717204,-414.71626,-414.755315,8
4309,NC1=CC(=N)OC=C1,4.7307,70.97,-0.1941,-0.0253,0.1688,0.109212,26.64,-378.758425,-378.751636,-378.750692,-378.789126,8
4310,NC1=CC(=N)OC=N1,3.1504,66.69,-0.2072,-0.0355,0.1717,0.097713,25.564,-394.823764,-394.817104,-394.81616,-394.854418,8
4311,c1c[nH]c(=O)cc1N,5.0438,68.79,-0.2025,-0.0166,0.1858,0.110259,26.417,-378.799272,-378.792591,-378.791647,-378.829798,8
4312,c1c(nc[nH]c1=O)N,3.4012,64.45,-0.2171,-0.0258,0.1913,0.098849,25.186,-394.862572,-394.856049,-394.855105,-394.893049,8
4313,c1coc(=O)cc1N,6.3082,65.0,-0.2183,-0.0335,0.1849,0.097039,25.735,-398.665715,-398.659054,-398.65811,-398.696325,8
4314,c1c(ncoc1=O)N,4.8832,60.77,-0.2316,-0.0423,0.1893,0.085375,24.772,-414.731149,-414.72449,-414.723546,-414.761903,8
4315,NC1=NC(=N)OC=C1,5.7651,66.18,-0.217,-0.0372,0.1797,0.097315,25.805,-394.821424,-394.81461,-394.813666,-394.852382,8
4316,NC1=NC(=N)OC=N1,4.0153,61.44,-0.2344,-0.0466,0.1878,0.085843,24.661,-410.888423,-410.881663,-410.880719,-410.919513,8
4317,c1c[nH]c(=O)nc1N,6.1149,64.26,-0.2264,-0.029,0.1974,0.098554,25.446,-394.862747,-394.856099,-394.855155,-394.893393,8
4318,c1[nH]c(=O)nc(n1)N,4.4547,59.37,-0.2492,-0.0376,0.2116,0.087036,24.241,-410.927708,-410.921057,-410.920113,-410.958658,8
4319,c1coc(=O)nc1N,7.0037,60.37,-0.2482,-0.0444,0.2037,0.084898,24.965,-414.729823,-414.722901,-414.721956,-414.76131,8
4320,c1nc(nc(=O)o1)N,5.1669,55.77,-0.2698,-0.0552,0.2146,0.073931,23.541,-430.795971,-430.789503,-430.788559,-430.826698,8
4321,[O-]C1=CC(=[NH2+])NC=C1,6.9905,68.16,-0.2073,-0.0043,0.203,0.110101,26.525,-378.780318,-378.773503,-378.772559,-378.811015,8
4322,OC1=CC(=N)NC=N1,4.2799,65.51,-0.2073,-0.0318,0.1755,0.098778,24.584,-394.831595,-394.825285,-394.824341,-394.861942,8
4323,OC1=CC(=N)OC=C1,4.9388,66.08,-0.206,-0.0364,0.1696,0.096656,25.356,-398.632763,-398.626189,-398.625245,-398.663387,8
4324,OC1=CC(=N)OC=N1,3.1533,61.66,-0.2249,-0.0494,0.1755,0.085659,23.728,-414.701504,-414.695267,-414.694323,-414.731915,8
4325,c1c[nH]c(=O)cc1O,3.1476,63.85,-0.2144,-0.0261,0.1883,0.098092,24.743,-398.676638,-398.670326,-398.669382,-398.706964,8
4326,c1c(=O)[nH]cnc1O,3.922,59.66,-0.2346,-0.0396,0.195,0.0869,23.252,-414.741254,-414.73518,-414.734236,-414.771472,8
4327,c1c(ncoc1=O)O,3.8272,56.02,-0.2532,-0.0591,0.1941,0.073577,22.661,-434.607643,-434.601583,-434.600639,-434.63795,8
4328,OC1=NC(=N)NC=N1,3.991,59.97,-0.2329,-0.0469,0.186,0.087816,22.988,-410.899208,-410.89314,-410.892196,-410.929509,8
4329,OC1=NC(=N)OC=C1,3.7566,61.1,-0.2335,-0.0517,0.1818,0.085662,23.54,-414.701113,-414.694907,-414.693962,-414.731651,8
4330,OC1=NC(=N)OC=N1,4.7643,56.5,-0.2563,-0.0654,0.1909,0.07408,22.515,-430.760003,-430.753921,-430.752977,-430.790489,8
4331,c1c[nH]c(=O)nc1O,4.5127,59.39,-0.2396,-0.043,0.1967,0.086901,23.199,-414.743421,-414.737356,-414.736412,-414.773689,8
4332,c1[nH]c(=O)nc(n1)O,3.0562,54.46,-0.2708,-0.0559,0.2149,0.075559,21.818,-430.80226,-430.796394,-430.795449,-430.832457,8
4333,c1coc(=O)nc1O,4.5691,55.58,-0.2647,-0.062,0.2027,0.073577,22.484,-434.607739,-434.601707,-434.600763,-434.638136,8
4334,c1nc(nc(=O)o1)O,2.4911,50.84,-0.2953,-0.0756,0.2197,0.062156,21.293,-450.668179,-450.6623,-450.661356,-450.698519,8
4335,Cc1cccc(c1)C,0.2951,82.66,-0.2298,0.0072,0.2371,0.154648,29.394,-310.752381,-310.744258,-310.743314,-310.786957,8
4336,Cc1cc(cnc1)C,2.5058,78.27,-0.2434,-0.0195,0.2239,0.143296,28.254,-326.800711,-326.792826,-326.791882,-326.833947,8
4337,Cc1ccnc(c1)C,2.187,78.29,-0.2446,-0.0153,0.2293,0.143085,28.328,-326.803951,-326.796023,-326.795079,-326.837712,8
4338,Cc1cc(ncn1)C,2.4264,73.66,-0.2443,-0.0311,0.2132,0.131409,27.371,-342.858741,-342.85097,-342.850026,-342.891926,8
4339,Cc1cccc(n1)C,1.3584,78.51,-0.2413,-0.0173,0.224,0.142921,28.444,-326.805628,-326.797683,-326.796739,-326.83941,8
4340,Cc1cccc(c1)N,1.4831,80.02,-0.1965,0.0109,0.2074,0.144109,29.243,-326.803152,-326.795503,-326.794559,-326.835564,8
4341,Cc1cccc(c1)O,1.5168,75.02,-0.2157,0.0023,0.2179,0.131796,27.899,-346.681578,-346.674252,-346.673308,-346.713486,8
4342,Cc1cccc(n1)O,1.1045,71.12,-0.2279,-0.0178,0.2101,0.120727,26.364,-362.745829,-362.738874,-362.73793,-362.777138,8
4343,Cc1ccnc(n1)N,0.8568,71.33,-0.2222,-0.0232,0.199,0.121069,27.156,-358.922593,-358.915277,-358.914333,-358.954552,8
4344,Cc1ccnc(c1)O,1.5092,70.79,-0.2306,-0.0147,0.2159,0.120752,26.321,-362.744169,-362.737136,-362.736192,-362.775979,8
4345,Cc1ccnc(n1)O,2.2668,66.28,-0.2515,-0.0364,0.2151,0.109186,25.171,-378.800093,-378.793245,-378.792301,-378.83168,8
4346,Cc1cncc(n1)C,0.7892,74.63,-0.2389,-0.0432,0.1957,0.131177,27.475,-342.850759,-342.842997,-342.842053,-342.88381,8
4347,Cc1cc(cnc1)N,3.1694,75.95,-0.2092,-0.0124,0.1968,0.132653,28.114,-342.850952,-342.843504,-342.84256,-342.882762,8
4348,Cc1cncc(n1)N,1.965,72.54,-0.2188,-0.0322,0.1866,0.120805,27.229,-358.908156,-358.900909,-358.899965,-358.939632,8
4349,Cc1cc(cnc1)O,3.5684,71.06,-0.2288,-0.0201,0.2087,0.120285,26.775,-362.727997,-362.720853,-362.719909,-362.759526,8
4350,Cc1cncc(n1)O,1.9038,67.54,-0.241,-0.0431,0.1979,0.108809,25.442,-378.78905,-378.782215,-378.781271,-378.82024,8
4351,Cc1ccnc(n1)C,1.7927,73.74,-0.2403,-0.0311,0.2092,0.131181,27.465,-342.859275,-342.851466,-342.850521,-342.892758,8
4352,Cc1ncnc(n1)C,0.6644,68.76,-0.2596,-0.0411,0.2185,0.119397,26.507,-358.915907,-358.908101,-358.907157,-358.950535,8
4353,Cc1nccc(n1)N,3.132,71.21,-0.2321,-0.0153,0.2168,0.120918,27.235,-358.920358,-358.913004,-358.91206,-358.952538,8
4354,Cc1cc(ccn1)O,2.4831,70.72,-0.245,-0.0035,0.2415,0.120366,26.666,-362.734746,-362.727638,-362.726693,-362.766425,8
4355,Cc1nccc(n1)O,0.958,66.32,-0.2525,-0.0277,0.2248,0.109035,25.282,-378.801034,-378.794148,-378.793204,-378.832764,8
4356,Cc1cc(ncn1)N,3.377,71.15,-0.2332,-0.0123,0.2209,0.121177,27.143,-358.919727,-358.912468,-358.911523,-358.951222,8
4357,Cc1ncnc(n1)N,2.2126,66.22,-0.2494,-0.0269,0.2225,0.109155,26.39,-374.983398,-374.975892,-374.974948,-375.015801,8
4358,Cc1cc(ncn1)O,1.1739,66.24,-0.2563,-0.0246,0.2317,0.109262,25.189,-378.800302,-378.793489,-378.792545,-378.831578,8
4359,Cc1ncnc(n1)O,2.0282,61.26,-0.2722,-0.0436,0.2286,0.097567,24.083,-394.858142,-394.851372,-394.850428,-394.890202,8
4360,c1cc(cc(c1)N)N,1.1655,77.1,-0.1856,0.0209,0.2065,0.133618,29.06,-342.854042,-342.846856,-342.845912,-342.884791,8
4361,c1c(cncc1N)N,3.803,73.36,-0.1955,-0.0018,0.1937,0.121973,28.0,-358.901236,-358.894179,-358.893235,-358.931929,8
4362,c1c(ncnc1N)N,3.4247,68.32,-0.2226,0.0029,0.2255,0.110928,26.799,-374.979651,-374.972839,-374.971895,-375.010171,8
4363,c1cnc(cc1N)O,2.808,67.96,-0.2225,0.0013,0.2238,0.1103,26.199,-378.798322,-378.791746,-378.790802,-378.828682,8
4364,c1cc(cc(c1)O)N,2.5899,72.22,-0.1957,0.0144,0.2102,0.121199,27.797,-362.732392,-362.725475,-362.724531,-362.762976,8
4365,c1cc(nc(c1)O)N,2.1884,68.54,-0.2028,-0.0027,0.2001,0.110275,26.177,-378.803059,-378.796514,-378.795569,-378.833388,8
4366,c1c(nc(cn1)N)N,2.0057,70.14,-0.1997,-0.0184,0.1813,0.110356,26.987,-374.965344,-374.95852,-374.957576,-374.995855,8
4367,c1c(cncc1O)N,4.3372,68.52,-0.2068,-0.0093,0.1975,0.109579,26.68,-378.778292,-378.771515,-378.770571,-378.80882,8
4368,c1c(nc(cn1)O)N,3.2469,65.22,-0.2141,-0.0285,0.1855,0.098285,25.301,-394.846097,-394.839643,-394.838699,-394.876398,8
4369,c1nc(nc(n1)N)N,2.235,63.4,-0.2367,-0.0088,0.2279,0.099262,26.005,-391.049543,-391.042612,-391.041668,-391.080314,8
4370,c1cnc(nc1N)O,3.0127,63.59,-0.229,-0.0137,0.2153,0.098916,24.995,-394.862027,-394.855607,-394.854662,-394.892336,8
4371,c1cnc(cc1O)N,2.8964,68.06,-0.2119,0.0018,0.2137,0.109993,26.408,-378.792238,-378.785593,-378.784648,-378.822652,8
4372,c1cnc(nc1O)N,1.4989,63.74,-0.2232,-0.0136,0.2096,0.098887,25.017,-394.864229,-394.857817,-394.856873,-394.894525,8
4373,c1c(ncnc1O)N,2.1384,63.54,-0.2344,-0.0076,0.2268,0.098893,25.046,-394.861157,-394.854718,-394.853774,-394.89148,8
4374,c1nc(nc(n1)O)N,1.3867,58.64,-0.2528,-0.0229,0.2299,0.087171,24.015,-410.926454,-410.919802,-410.918858,-410.957679,8
4375,c1cc(cc(c1)O)O,2.2764,67.38,-0.2102,0.0075,0.2176,0.108801,26.49,-382.61021,-382.603564,-382.60262,-382.640636,8
4376,c1c(cncc1O)O,4.5157,63.76,-0.2218,-0.017,0.2049,0.097148,25.382,-398.654682,-398.648168,-398.647224,-398.68506,8
4377,c1c(ncnc1O)O,0.2116,58.75,-0.2583,-0.0205,0.2378,0.08701,23.05,-414.741166,-414.735196,-414.734251,-414.771222,8
4378,c1cc(nc(c1)O)O,0.4018,63.59,-0.2198,-0.0126,0.2072,0.098209,24.477,-398.68442,-398.678245,-398.6773,-398.714545,8
4379,c1c(nc(cn1)O)O,2.6595,60.3,-0.2324,-0.0396,0.1928,0.086207,23.565,-414.725756,-414.719684,-414.71874,-414.755847,8
4380,c1cnc(nc1O)O,2.4027,58.71,-0.2486,-0.0273,0.2213,0.086941,23.067,-414.740464,-414.734501,-414.733557,-414.770508,8
4381,c1nc(nc(n1)O)O,2.7202,53.79,-0.281,-0.0412,0.2398,0.075665,21.71,-430.799201,-430.793428,-430.792483,-430.829182,8
4382,CC1=CC=CC(=N)O1,3.5777,74.36,-0.2077,-0.0417,0.166,0.119898,26.633,-362.707996,-362.700976,-362.700032,-362.739156,8
4383,Cc1cccc(=O)[nH]1,4.4436,72.35,-0.2108,-0.034,0.1768,0.121013,26.341,-362.746621,-362.739691,-362.738747,-362.777708,8
4384,Cc1cccc(=O)o1,4.5242,68.8,-0.2303,-0.0537,0.1766,0.107709,25.633,-382.612683,-382.605818,-382.604874,-382.643764,8
4385,CC1=CC=NC(=N)O1,4.4792,69.53,-0.2281,-0.0624,0.1657,0.108157,25.522,-378.75948,-378.752514,-378.75157,-378.791003,8
4386,Cc1ccnc(=O)[nH]1,6.3928,67.53,-0.2336,-0.0533,0.1802,0.109187,25.285,-378.797983,-378.791124,-378.79018,-378.829245,8
4387,Cc1ccnc(=O)o1,5.9386,64.09,-0.2565,-0.0733,0.1832,0.095683,24.735,-398.663579,-398.656725,-398.655781,-398.69498,8
4388,CC1=CN=CC(=N)O1,1.9357,70.6,-0.2258,-0.0669,0.1589,0.108043,25.633,-378.74764,-378.740728,-378.739783,-378.778839,8
4389,Cc1cncc(=O)[nH]1,4.5409,68.8,-0.2259,-0.0564,0.1696,0.109109,25.406,-378.788208,-378.781404,-378.78046,-378.819209,8
4390,Cc1cncc(=O)o1,3.5539,65.2,-0.2475,-0.0785,0.169,0.095786,24.702,-398.65257,-398.645822,-398.644878,-398.683605,8
4391,CC1=NC=CC(=N)O1,2.0261,68.95,-0.233,-0.0517,0.1813,0.108215,25.623,-378.768194,-378.761256,-378.760312,-378.799439,8
4392,Cc1[nH]c(=O)ccn1,2.903,67.05,-0.2393,-0.0436,0.1957,0.10937,25.237,-378.80446,-378.797624,-378.79668,-378.835686,8
4393,Cc1nccc(=O)o1,2.6193,63.47,-0.2595,-0.0644,0.1951,0.095999,24.647,-398.671855,-398.66506,-398.664115,-398.703045,8
4394,CC1=NC=NC(=N)N1,3.3353,67.61,-0.2314,-0.0535,0.1779,0.109913,25.223,-374.958329,-374.951364,-374.95042,-374.990005,8
4395,CC1=NC=NC(=N)O1,2.5544,63.81,-0.2565,-0.0727,0.1839,0.096582,24.47,-394.822731,-394.815855,-394.814911,-394.854306,8
4396,Cc1[nH]c(=O)ncn1,5.1295,62.01,-0.2644,-0.0631,0.2012,0.097557,24.213,-394.858933,-394.852141,-394.851197,-394.890448,8
4397,Cc1ncnc(=O)o1,4.1879,58.54,-0.2875,-0.0845,0.203,0.084058,23.722,-414.725565,-414.718778,-414.717834,-414.757099,8
4398,NC1=CC=CC(=N)O1,4.6664,72.29,-0.189,-0.0253,0.1637,0.108979,26.665,-378.762269,-378.75545,-378.754506,-378.793013,8
4399,c1cc([nH]c(=O)c1)N,5.4369,69.66,-0.1962,-0.0199,0.1763,0.110093,26.328,-378.797737,-378.791025,-378.790081,-378.828331,8
4400,c1cc(oc(=O)c1)N,5.2785,66.87,-0.2055,-0.0358,0.1697,0.096748,25.797,-398.669423,-398.66274,-398.661796,-398.700053,8
4401,NC1=CC=NC(=N)O1,5.5615,67.38,-0.2093,-0.0388,0.1705,0.097308,25.679,-394.81954,-394.812733,-394.811789,-394.850552,8
4402,c1cnc(=O)[nH]c1N,7.6746,64.84,-0.2189,-0.033,0.1858,0.098319,25.395,-394.852842,-394.846222,-394.845278,-394.883467,8
4403,c1cnc(=O)oc1N,7.2508,61.96,-0.2309,-0.0483,0.1826,0.084475,25.267,-414.725922,-414.718996,-414.718051,-414.757104,8
4404,NC1=CN=CC(=N)O1,4.8451,69.03,-0.2039,-0.0493,0.1546,0.097013,25.707,-394.804084,-394.797368,-394.796424,-394.834823,8
4405,c1c([nH]c(=O)cn1)N,5.7156,66.55,-0.2095,-0.0439,0.1656,0.098145,25.365,-394.838866,-394.832277,-394.831333,-394.869409,8
4406,c1c(oc(=O)cn1)N,5.0101,63.97,-0.2187,-0.0617,0.157,0.0847,24.898,-414.708686,-414.702104,-414.70116,-414.73929,8
4407,NC1=NC=CC(=N)O1,3.5932,66.47,-0.2136,-0.0313,0.1823,0.09765,25.519,-394.829842,-394.823152,-394.822207,-394.860545,8
4408,c1cnc([nH]c1=O)N,4.1555,64.29,-0.2228,-0.0267,0.1962,0.098847,25.039,-394.86277,-394.856282,-394.855338,-394.893227,8
4409,c1cnc(oc1=O)N,3.7414,61.07,-0.2321,-0.0429,0.1892,0.08525,24.728,-414.735888,-414.72918,-414.728235,-414.766747,8
4410,NC1=NC=NC(=N)O1,4.0922,61.33,-0.2382,-0.0452,0.193,0.086069,24.366,-410.889922,-410.883181,-410.882237,-410.921079,8
4411,c1nc([nH]c(=O)n1)N,6.658,59.32,-0.2506,-0.0389,0.2117,0.086949,24.215,-410.920972,-410.91446,-410.913516,-410.951614,8
4412,c1nc(oc(=O)n1)N,5.7828,56.11,-0.2653,-0.0577,0.2076,0.073619,23.632,-430.794203,-430.787629,-430.786685,-430.825104,8
4413,OC1=CC=CC(=N)O1,2.4483,66.98,-0.2028,-0.0353,0.1675,0.096678,25.177,-398.640469,-398.633963,-398.633018,-398.67103,8
4414,c1cc([nH]c(=O)c1)O,5.2097,64.49,-0.2076,-0.0256,0.182,0.097751,24.944,-398.676693,-398.670299,-398.669355,-398.707079,8
4415,c1cc(oc(=O)c1)O,3.0826,61.64,-0.2223,-0.0481,0.1742,0.084628,24.073,-418.547386,-418.541089,-418.540145,-418.577799,8
4416,OC1=CC=NC(=N)O1,3.0659,62.28,-0.2261,-0.0534,0.1727,0.085329,23.719,-414.696069,-414.689769,-414.688824,-414.726735,8
4417,c1cnc(=O)oc1O,4.5991,57.19,-0.2507,-0.0655,0.1852,0.072646,23.235,-434.60183,-434.595533,-434.594589,-434.632442,8
4418,OC1=CN=CC(=N)N1,3.0597,66.92,-0.1999,-0.0412,0.1587,0.098025,25.079,-394.814053,-394.80759,-394.806646,-394.844522,8
4419,OC1=CN=CC(=N)O1,3.2575,63.57,-0.2193,-0.06,0.1593,0.084652,24.27,-414.680883,-414.674458,-414.673514,-414.711457,8
4420,c1c(oc(=O)cn1)O,2.6672,58.59,-0.2374,-0.075,0.1625,0.072551,23.168,-434.584985,-434.578796,-434.577852,-434.615363,8
4421,OC1=NC=CC(=N)N1,1.7429,64.83,-0.2128,-0.0263,0.1865,0.099205,24.226,-394.841304,-394.83508,-394.834136,-394.8716,8
4422,OC1=NC=CC(=N)O1,2.4227,61.38,-0.2308,-0.044,0.1868,0.085896,23.408,-414.706337,-414.700173,-414.699229,-414.736709,8
4423,c1cnc(oc1=O)O,3.6725,56.03,-0.2546,-0.0585,0.196,0.073679,22.453,-434.610401,-434.60438,-434.603436,-434.640687,8
4424,OC1=NC=NC(=N)N1,3.2243,60.05,-0.2345,-0.0423,0.1922,0.087606,23.053,-410.900176,-410.894074,-410.89313,-410.930527,8
4425,OC1=NC=NC(=N)O1,3.3327,56.49,-0.2575,-0.0628,0.1946,0.074431,22.121,-430.762817,-430.756789,-430.755845,-430.793321,8
4426,OC1=NC=NC(=O)O1,3.308,53.26,-0.2816,-0.0809,0.2007,0.060514,23.542,-450.668952,-450.661901,-450.660957,-450.70164,8
4427,Cc1c([nH]c(=O)[nH]1)C,4.2163,68.63,-0.1832,0.0473,0.2305,0.130893,30.098,-379.998997,-379.990711,-379.989767,-380.031366,8
4428,CC1=C(C)OC(=N)N1,3.8575,70.21,-0.1827,0.0392,0.2219,0.129958,30.13,-379.964412,-379.95602,-379.955076,-379.997196,8
4429,CC1=C(C)OC(=N)O1,4.3565,65.87,-0.2097,0.027,0.2367,0.118015,28.208,-399.837637,-399.829883,-399.828939,-399.869566,8
4430,Cc1c(oc(=O)[nH]1)C,5.1495,64.65,-0.2052,0.0328,0.238,0.11849,28.587,-399.873418,-399.865485,-399.86454,-399.905521,8
4431,Cc1c(oc(=O)o1)C,5.2013,60.67,-0.231,0.0198,0.2508,0.106176,26.965,-419.746827,-419.739287,-419.738343,-419.778632,8
4432,Cc1c([nH]c(=O)[nH]1)N,4.9204,64.81,-0.1762,0.0529,0.2291,0.119893,29.861,-396.041859,-396.033672,-396.032728,-396.074053,8
4433,Cc1c([nH]c(=O)o1)N,5.6601,61.02,-0.1962,0.0411,0.2373,0.107639,28.233,-415.916309,-415.908557,-415.907613,-415.948135,8
4434,CC1=C(N)OC(=N)N1,3.087,66.24,-0.1841,0.0387,0.2228,0.119235,29.684,-396.010767,-396.002648,-396.001704,-396.043053,8
4435,CC1=C(N)OC(=N)O1,4.1106,62.02,-0.2114,0.0259,0.2372,0.107142,27.845,-415.883331,-415.875765,-415.87482,-415.914991,8
4436,Cc1c(oc(=O)[nH]1)N,4.1842,60.71,-0.2073,0.032,0.2393,0.107663,28.18,-415.919852,-415.912126,-415.911182,-415.951648,8
4437,Cc1c(oc(=O)o1)N,4.6292,56.85,-0.2336,0.0184,0.252,0.095263,26.628,-435.792697,-435.785333,-435.784389,-435.824246,8
4438,CC1=C(O)NC(=N)O1,3.0933,62.47,-0.189,0.039,0.2279,0.106744,28.535,-415.882519,-415.874793,-415.873848,-415.914214,8
4439,Cc1c([nH]c(=O)[nH]1)O,3.7422,60.74,-0.1856,0.0445,0.2301,0.107062,29.034,-415.918064,-415.910047,-415.909103,-415.950091,8
4440,CC1=C(O)OC(=N)O1,3.7274,58.24,-0.2077,0.0364,0.2441,0.094399,27.04,-435.757674,-435.750215,-435.749271,-435.789288,8
4441,Cc1c(oc(=O)[nH]1)O,3.7963,56.86,-0.198,0.0458,0.2438,0.094678,27.623,-435.795216,-435.787395,-435.786451,-435.827306,8
4442,c1(c([nH]c(=O)[nH]1)N)N,4.2733,61.0,-0.1741,0.0586,0.2326,0.109297,29.287,-412.086418,-412.07857,-412.077626,-412.118111,8
4443,NC1=C(N)OC(=N)N1,3.6793,62.61,-0.1779,0.0516,0.2294,0.109143,28.776,-412.055091,-412.047561,-412.046617,-412.086404,8
4444,NC1=C(N)OC(=N)O1,4.2697,58.62,-0.1952,0.0443,0.2395,0.096587,27.376,-431.92851,-431.921244,-431.9203,-431.959721,8
4445,c1(c(oc(=O)[nH]1)N)N,4.7883,57.18,-0.1949,0.0443,0.2392,0.097209,27.581,-431.964054,-431.956689,-431.955744,-431.995313,8
4446,c1(c(oc(=O)o1)N)N,5.226,53.51,-0.2102,0.038,0.2482,0.084719,26.194,-451.838037,-451.830983,-451.830039,-451.869106,8
4447,c1(c([nH]c(=O)[nH]1)O)N,4.5532,56.94,-0.1789,0.0461,0.2251,0.096363,28.526,-431.960013,-431.952291,-431.951346,-431.991595,8
4448,c1(c([nH]c(=O)o1)O)N,4.5218,52.89,-0.2005,0.045,0.2456,0.08472,26.547,-451.841066,-451.833928,-451.832984,-451.872205,8
4449,NC1=C(O)OC(=N)N1,3.5804,58.36,-0.1787,0.0478,0.2266,0.096153,28.094,-431.927149,-431.919633,-431.918689,-431.958557,8
4450,NC1=C(O)OC(=N)O1,2.663,54.43,-0.2067,0.0412,0.248,0.083302,26.88,-451.80177,-451.794347,-451.793403,-451.833462,8
4451,c1(c(oc(=O)[nH]1)O)N,4.1263,52.32,-0.1962,0.0461,0.2423,0.083364,27.537,-451.837298,-451.829277,-451.828333,-451.870731,8
4452,c1(c(oc(=O)o1)O)N,3.2353,49.38,-0.2232,0.034,0.2573,0.071492,25.652,-471.711417,-471.704208,-471.703264,-471.743015,8
4453,c1(c([nH]c(=O)[nH]1)O)O,4.2061,52.55,-0.1812,0.0372,0.2184,0.083785,27.669,-451.835525,-451.827995,-451.827051,-451.866952,8
4454,Cc1cc([nH]c1C)N,1.4567,77.05,-0.1709,0.0581,0.229,0.153964,32.605,-344.029965,-344.020897,-344.019952,-344.063644,8
4455,Cc1cc(oc1C)N,1.3325,73.53,-0.1733,0.0465,0.2198,0.141659,31.278,-363.905498,-363.896893,-363.895949,-363.9383,8
4456,Cc1cc([nH]c1C)O,0.7328,72.47,-0.1708,0.0656,0.2364,0.141382,31.893,-363.908786,-363.899956,-363.899012,-363.942002,8
4457,Cc1c(oc(n1)N)C,1.6848,68.94,-0.1935,0.0377,0.2312,0.1307,29.895,-379.97672,-379.968525,-379.96758,-380.008978,8
4458,Cc1c(nc([nH]1)O)C,2.0457,68.11,-0.1898,0.0558,0.2456,0.130761,30.04,-379.981435,-379.973197,-379.972253,-380.01384,8
4459,Cc1c(oc(n1)O)C,0.8493,64.2,-0.209,0.0323,0.2413,0.118567,28.383,-399.854497,-399.846661,-399.845717,-399.886521,8
4460,Cc1c(cc([nH]1)N)N,1.2195,73.17,-0.1645,0.0573,0.2218,0.143051,32.366,-360.07321,-360.064202,-360.063258,-360.106823,8
4461,Cc1c(cc(o1)N)N,2.3044,70.03,-0.1627,0.052,0.2147,0.130776,31.093,-379.949118,-379.940642,-379.939698,-379.981676,8
4462,Cc1c(cc([nH]1)O)N,1.1426,68.88,-0.1579,0.0715,0.2295,0.130363,31.852,-379.952009,-379.943238,-379.942293,-379.98481,8
4463,Cc1c(nc(o1)N)N,0.7336,65.51,-0.1742,0.042,0.2162,0.119851,29.701,-396.023404,-396.015273,-396.014329,-396.055627,8
4464,Cc1c(nc([nH]1)O)N,1.6956,64.48,-0.1698,0.0576,0.2275,0.119841,29.908,-396.027821,-396.019584,-396.01864,-396.060207,8
4465,Cc1c(nc(o1)O)N,1.6247,60.81,-0.1858,0.0378,0.2235,0.107684,28.218,-415.9009,-415.893118,-415.892174,-415.932912,8
4466,Cc1cc([nH]c1N)O,0.4033,67.99,-0.1719,0.0677,0.2396,0.130622,31.502,-379.953488,-379.944877,-379.943933,-379.986192,8
4467,Cc1c([nH]c(n1)O)N,1.5972,63.63,-0.1913,0.0569,0.2482,0.119863,29.708,-396.025559,-396.017437,-396.016493,-396.05784,8
4468,Cc1cc(oc1N)N,1.855,69.54,-0.1748,0.0455,0.2204,0.130878,30.899,-379.951584,-379.943241,-379.942297,-379.98388,8
4469,Cc1c(oc(n1)N)N,2.6026,65.04,-0.1953,0.0367,0.232,0.119853,29.562,-396.022259,-396.014302,-396.013357,-396.054099,8
4470,Cc1cc(oc1N)O,1.872,64.71,-0.1876,0.041,0.2285,0.118333,29.877,-399.829792,-399.821686,-399.820742,-399.86186,8
4471,Cc1c(oc(n1)O)N,3.6785,60.34,-0.2118,0.0292,0.241,0.107329,28.362,-415.896971,-415.889255,-415.888311,-415.928671,8
4472,Cc1c(cc([nH]1)N)O,1.9917,69.3,-0.1652,0.0553,0.2205,0.130261,31.713,-379.952369,-379.9434,-379.942456,-379.986073,8
4473,Cc1c(cc(o1)N)O,2.3981,65.96,-0.1688,0.0469,0.2157,0.118007,30.328,-399.826876,-399.818425,-399.817481,-399.859562,8
4474,Cc1c(cc([nH]1)O)O,1.7887,64.74,-0.1637,0.0669,0.2306,0.117515,31.124,-399.830898,-399.822059,-399.821115,-399.864518,8
4475,Cc1c(nc([nH]1)N)O,2.9387,65.35,-0.1709,0.0497,0.2206,0.119864,29.967,-396.027919,-396.019748,-396.018804,-396.060008,8
4476,Cc1c(nc(o1)N)O,2.0378,61.55,-0.1843,0.0368,0.2211,0.10761,28.514,-415.903644,-415.895895,-415.894951,-415.935334,8
4477,Cc1c(nc([nH]1)O)O,1.6176,60.53,-0.178,0.0565,0.2345,0.107576,28.797,-415.90902,-415.901174,-415.90023,-415.940818,8
4478,Cc1c(nc(o1)O)O,1.1138,56.88,-0.1979,0.0318,0.2297,0.095405,27.032,-435.780618,-435.773197,-435.772253,-435.81212,8
4479,Cc1cc([nH]c1O)N,0.6403,68.38,-0.1666,0.0608,0.2275,0.130196,31.609,-379.952436,-379.943471,-379.942527,-379.986558,8
4480,Cc1cc([nH]c1O)O,1.3035,64.06,-0.1706,0.0627,0.2333,0.117622,30.92,-399.829858,-399.821265,-399.820321,-399.862572,8
4481,Cc1c([nH]c(n1)O)O,2.0319,59.97,-0.1903,0.0534,0.2438,0.106961,29.018,-415.901171,-415.893143,-415.892199,-415.933335,8
4482,Cc1cc(oc1O)N,1.8198,64.93,-0.1853,0.0384,0.2237,0.117992,30.028,-399.828048,-399.819631,-399.818687,-399.860879,8
4483,Cc1cc([nH]c1C)C,1.7494,81.14,-0.1812,0.0517,0.233,0.164733,32.913,-327.985786,-327.976512,-327.975568,-328.020156,8
4484,Cc1cc(oc1C)C,0.3628,76.96,-0.1968,0.0313,0.228,0.152466,31.413,-347.859515,-347.850706,-347.849762,-347.892842,8
4485,Cc1cc([nH]c1N)C,0.9041,76.66,-0.1827,0.0561,0.2388,0.153985,32.488,-344.030871,-344.021793,-344.020849,-344.064632,8
4486,Cc1cc(oc1N)C,0.8191,72.94,-0.1991,0.03,0.2291,0.141536,31.077,-363.905496,-363.896818,-363.895874,-363.938725,8
4487,Cc1cc([nH]c1O)C,0.6448,72.9,-0.1696,0.06,0.2296,0.141152,31.927,-363.908814,-363.899815,-363.898871,-363.942672,8
4488,Cc1cc(c([nH]1)C)N,1.4918,77.39,-0.1697,0.0517,0.2213,0.153892,32.674,-344.028968,-344.019823,-344.018879,-344.062837,8
4489,Cc1cc(c(o1)C)N,1.3324,73.59,-0.1791,0.0345,0.2136,0.141601,31.2,-363.902896,-363.894235,-363.893291,-363.935925,8
4490,Cc1cc(c(o1)N)N,1.0518,69.62,-0.1793,0.0339,0.2132,0.131229,30.549,-379.950489,-379.942295,-379.941351,-379.982627,8
4491,Cc1cc(c([nH]1)O)N,1.1412,69.19,-0.164,0.0547,0.2188,0.130441,31.595,-379.950357,-379.941679,-379.940735,-379.983116,8
4492,Cc1cc(c(o1)O)N,0.3784,65.47,-0.1785,0.0344,0.2129,0.118336,29.841,-399.825042,-399.816864,-399.81592,-399.857266,8
4493,Cc1cc(c([nH]1)C)O,1.6954,73.46,-0.1712,0.0496,0.2208,0.141147,32.008,-363.90816,-363.899089,-363.898145,-363.941976,8
4494,Cc1cc(c(o1)C)O,1.678,69.55,-0.1875,0.0286,0.216,0.128804,30.426,-383.78057,-383.771921,-383.770977,-383.813824,8
4495,Cc1cc(c([nH]1)N)O,0.8037,68.84,-0.1731,0.0542,0.2273,0.130511,31.5,-379.952367,-379.943554,-379.942609,-379.985664,8
4496,Cc1cc(c(o1)N)O,0.8152,66.09,-0.1738,0.0369,0.2107,0.118104,30.002,-399.823894,-399.815554,-399.814609,-399.856472,8
4497,Cc1cc(c([nH]1)O)O,1.2954,64.97,-0.1677,0.0576,0.2253,0.118091,30.592,-399.828661,-399.820309,-399.819365,-399.860964,8
4498,Cc1c(oc(n1)C)C,1.4563,72.5,-0.2156,0.0177,0.2333,0.141139,30.221,-363.925802,-363.917209,-363.916264,-363.958937,8
4499,Cc1c(oc(n1)C)N,2.2307,68.5,-0.2185,0.0164,0.2349,0.130197,29.92,-379.970881,-379.962442,-379.961498,-380.003764,8
4500,Cc1c([nH]c(n1)C)O,2.3466,68.71,-0.1858,0.0488,0.2347,0.129949,30.545,-379.972367,-379.963729,-379.962785,-380.00557,8
4501,Cc1c(nc(o1)C)N,1.4447,69.26,-0.1888,0.0189,0.2077,0.130256,30.018,-379.972291,-379.963749,-379.962805,-380.005471,8
4502,Cc1nc(c(o1)N)N,1.223,65.66,-0.1895,0.0265,0.216,0.119834,29.318,-396.016535,-396.008445,-396.007501,-396.048743,8
4503,Cc1[nH]c(c(n1)N)O,1.3549,64.75,-0.1855,0.0471,0.2326,0.120093,29.418,-396.020784,-396.012782,-396.011838,-396.052865,8
4504,Cc1nc(c(o1)O)N,0.8794,61.34,-0.1888,0.0188,0.2076,0.106968,28.659,-415.892007,-415.884026,-415.883082,-415.92418,8
4505,Cc1c(nc([nH]1)C)O,2.8426,69.27,-0.1833,0.0352,0.2186,0.130486,30.166,-379.979692,-379.971214,-379.970269,-380.012918,8
4506,Cc1c(nc(o1)C)O,0.8878,65.35,-0.2017,0.0122,0.2139,0.118049,28.775,-399.852473,-399.844332,-399.843388,-399.885125,8
4507,Cc1[nH]c(c(n1)O)N,1.7631,64.62,-0.1857,0.0392,0.2249,0.119755,29.707,-396.023448,-396.015148,-396.014204,-396.056457,8
4508,Cc1nc(c(o1)N)O,1.932,61.32,-0.2045,0.0118,0.2162,0.107167,28.473,-415.895417,-415.887535,-415.886591,-415.927584,8
4509,Cc1[nH]c(c(n1)O)O,1.6334,61.11,-0.1727,0.0419,0.2146,0.10665,29.454,-415.897901,-415.889571,-415.888627,-415.930576,8
4510,c1(c(nc([nH]1)O)N)N,1.7753,60.15,-0.1692,0.0645,0.2337,0.109129,29.565,-412.071908,-412.064012,-412.063068,-412.103591,8
4511,c1(c(oc(n1)O)N)N,1.2754,57.12,-0.1865,0.0395,0.226,0.097292,27.594,-431.948407,-431.94115,-431.940206,-431.979466,8
4512,c1c(c([nH]c1O)N)O,1.6675,60.16,-0.1651,0.0685,0.2336,0.106947,30.663,-415.874637,-415.866146,-415.865201,-415.907162,8
4513,c1(c(nc([nH]1)O)O)N,0.4737,56.01,-0.1802,0.0607,0.2409,0.096888,28.332,-431.952627,-431.945029,-431.944084,-431.984066,8
4514,c1(c(nc(o1)O)O)N,0.9919,53.16,-0.2007,0.0316,0.2323,0.084609,26.673,-451.82475,-451.817659,-451.816715,-451.855711,8
4515,c1c(c([nH]c1O)O)N,0.5265,60.51,-0.1588,0.0619,0.2208,0.107097,30.5,-415.872417,-415.864174,-415.86323,-415.904386,8
4516,c1(c([nH]c(n1)O)O)N,1.1873,56.41,-0.1691,0.0576,0.2267,0.096397,28.682,-431.946686,-431.938945,-431.938001,-431.978235,8
4517,c1(c(oc(n1)O)O)N,2.2763,52.86,-0.187,0.0363,0.2233,0.084126,27.043,-451.817343,-451.810032,-451.809088,-451.848531,8
4518,c1c(c(oc1N)N)N,2.3309,66.12,-0.1632,0.0518,0.215,0.120444,30.419,-395.996906,-395.988926,-395.987982,-396.028585,8
4519,c1c(c([nH]c1N)O)N,1.1345,65.15,-0.1582,0.057,0.2152,0.119785,31.154,-395.994234,-395.985815,-395.98487,-396.026522,8
4520,c1c(c(oc1N)O)N,1.2881,61.68,-0.1635,0.0506,0.2141,0.107649,29.6,-415.870361,-415.862434,-415.86149,-415.902095,8
4521,c1c(c([nH]c1N)N)O,1.6531,64.69,-0.1659,0.061,0.2269,0.119668,31.251,-395.996174,-395.987517,-395.986573,-396.029046,8
4522,c1c(c(oc1N)N)O,2.392,61.49,-0.1698,0.0496,0.2194,0.107114,30.122,-415.869946,-415.861655,-415.86071,-415.902353,8
4523,c1c(c([nH]c1N)O)O,1.6445,60.4,-0.1689,0.0582,0.227,0.107158,30.216,-415.872429,-415.864136,-415.863191,-415.905043,8
4524,c1c(c(oc1N)O)O,2.6128,57.68,-0.1699,0.0466,0.2166,0.094434,29.128,-435.744657,-435.736564,-435.73562,-435.776878,8
4525,c1(c(oc(n1)N)N)N,1.7704,61.72,-0.1744,0.044,0.2184,0.10947,29.086,-412.070355,-412.062747,-412.061803,-412.101644,8
4526,c1(c(oc(n1)N)O)N,1.1939,57.43,-0.1748,0.0419,0.2166,0.096647,28.245,-431.942626,-431.935072,-431.934127,-431.973963,8
4527,c1(c(nc([nH]1)N)O)N,1.9246,60.69,-0.1721,0.0546,0.2267,0.10918,29.523,-412.071537,-412.06359,-412.062645,-412.103296,8
4528,c1(c(nc(o1)N)O)N,2.7987,57.7,-0.1866,0.0369,0.2235,0.096804,28.184,-431.947295,-431.93986,-431.938916,-431.97847,8
4529,c1(c(nc([nH]1)N)O)O,1.8893,56.87,-0.1629,0.0538,0.2167,0.095847,29.275,-431.945018,-431.936812,-431.935867,-431.977275,8
4530,c1c(c([nH]c1O)O)O,1.5466,56.04,-0.1596,0.0642,0.2238,0.094356,29.835,-435.749576,-435.741395,-435.740451,-435.781558,8
4531,c1(c(nc([nH]1)O)O)O,1.7308,52.31,-0.1776,0.0583,0.2359,0.083704,27.855,-451.825317,-451.817674,-451.816729,-451.856884,8
4532,Cc1cn(cc1C)C,1.6733,80.37,-0.1928,0.0522,0.245,0.165013,32.273,-327.974589,-327.96555,-327.964606,-328.008192,8
4533,Cc1cn(cc1N)C,1.6977,77.14,-0.171,0.0554,0.2264,0.154178,32.135,-344.018059,-344.009165,-344.008221,-344.051364,8
4534,Cc1cn(cc1O)C,1.7883,72.76,-0.1822,0.0504,0.2325,0.141524,31.243,-363.896021,-363.887236,-363.886292,-363.929406,8
4535,Cn1cc(c(c1)N)N,1.1944,73.65,-0.1672,0.0582,0.2254,0.143522,31.7,-360.061805,-360.053093,-360.052149,-360.095061,8
4536,Cn1cc(c(c1)O)N,3.1614,68.75,-0.1807,0.0443,0.225,0.131448,30.149,-379.940942,-379.932694,-379.93175,-379.973586,8
4537,Cn1cc(c(c1)O)O,2.9374,64.92,-0.1828,0.0491,0.2319,0.118026,30.214,-399.816696,-399.808172,-399.807228,-399.849944,8
4538,Cc1cc(n(c1)C)C,1.9086,80.38,-0.187,0.0539,0.2409,0.164975,32.178,-327.975869,-327.966798,-327.965854,-328.010147,8
4539,Cc1cc(n(c1)C)N,1.6297,76.74,-0.1777,0.0578,0.2355,0.154315,31.865,-344.021154,-344.012357,-344.011412,-344.054271,8
4540,Cc1cc(n(c1)C)O,1.0374,72.28,-0.1757,0.064,0.2397,0.141555,31.234,-363.899921,-363.891181,-363.890236,-363.933213,8
4541,Cc1cn(c(n1)C)C,3.4364,75.94,-0.2027,0.0387,0.2414,0.153685,30.975,-344.041032,-344.032184,-344.03124,-344.074948,8
4542,Cc1cn(c(n1)O)C,2.1404,67.9,-0.1945,0.0525,0.247,0.130875,29.446,-379.972694,-379.964421,-379.963477,-380.005705,8
4543,Cc1cc(cn1C)N,1.8613,76.89,-0.1664,0.0536,0.22,0.154227,32.069,-344.018789,-344.009961,-344.009017,-344.051978,8
4544,Cn1cc(cc1N)N,1.9887,73.19,-0.1626,0.0595,0.2221,0.143461,31.766,-360.06441,-360.055772,-360.054828,-360.09715,8
4545,Cn1cc(cc1O)N,1.1093,68.72,-0.1611,0.0686,0.2297,0.130642,31.198,-379.943228,-379.93459,-379.933646,-379.976293,8
4546,Cn1cc(nc1O)N,1.8773,64.39,-0.1709,0.059,0.2299,0.120128,29.357,-396.019458,-396.011399,-396.010455,-396.051746,8
4547,Cc1cc(cn1C)O,2.0076,72.27,-0.1768,0.0492,0.226,0.141607,31.155,-363.896836,-363.888163,-363.887219,-363.930107,8
4548,Cn1cc(cc1N)O,2.3547,68.62,-0.1718,0.0544,0.2262,0.130838,30.878,-379.942358,-379.933874,-379.932929,-379.975026,8
4549,Cn1cc(cc1O)O,2.0774,64.19,-0.1691,0.0642,0.2333,0.117915,30.379,-399.820875,-399.812315,-399.81137,-399.854027,8
4550,Cc1nc(cn1C)O,3.1533,68.17,-0.1893,0.033,0.2223,0.130822,29.454,-379.96937,-379.961112,-379.960168,-380.002839,8
4551,Cn1cc(nc1N)O,3.1072,64.26,-0.1781,0.0466,0.2247,0.120322,29.102,-396.018567,-396.010675,-396.009731,-396.050447,8
4552,Cn1cc(nc1O)O,2.0403,59.91,-0.1833,0.0539,0.2372,0.107866,28.101,-415.899952,-415.892238,-415.891294,-415.93192,8
4553,Cc1cn(c(=O)[nH]1)C,3.7903,68.66,-0.1848,0.0427,0.2275,0.131097,29.349,-379.990605,-379.982449,-379.981505,-380.022981,8
4554,CN1C=C(C)OC1=N,3.3323,70.24,-0.1821,0.0342,0.2163,0.130288,29.184,-379.954522,-379.946301,-379.945357,-379.987601,8
4555,Cc1cn(c(=O)o1)C,4.644,64.83,-0.2058,0.0275,0.2333,0.118725,27.788,-399.864264,-399.856445,-399.8555,-399.89645,8
4556,Cn1cc([nH]c1=O)N,4.5378,64.77,-0.1753,0.0527,0.228,0.120164,29.14,-396.033394,-396.025387,-396.024443,-396.065515,8
4557,CN1C=C(N)OC1=N,4.0476,66.39,-0.1685,0.0514,0.2199,0.119203,29.173,-395.99803,-395.989864,-395.98892,-396.030976,8
4558,Cn1cc(oc1=O)N,5.0512,61.11,-0.1862,0.0468,0.2331,0.107685,27.798,-415.90858,-415.900839,-415.899895,-415.940588,8
4559,Cn1cc([nH]c1=O)O,3.2718,60.3,-0.1871,0.0417,0.2288,0.107145,28.361,-415.908305,-415.900352,-415.899408,-415.940519,8
4560,CN1C=C(O)OC1=N,2.1071,61.58,-0.1781,0.0491,0.2272,0.106394,28.307,-415.875232,-415.867122,-415.866178,-415.908355,8
4561,Cn1cc(oc1=O)O,3.0274,56.36,-0.1975,0.0474,0.2449,0.094933,26.892,-435.785975,-435.778304,-435.777359,-435.818106,8
4562,Cc1ccc(cc1)C,0.0064,83.11,-0.2262,0.006,0.2322,0.154593,29.393,-310.752322,-310.744169,-310.743225,-310.787271,8
4563,Cc1ccc(cc1)N,1.4472,80.62,-0.1929,0.0092,0.2021,0.144054,29.24,-326.802408,-326.79471,-326.793766,-326.835041,8
4564,Cc1ccc(cc1)O,1.2208,75.38,-0.2109,0.0022,0.2131,0.131721,27.93,-346.680854,-346.673486,-346.672541,-346.712888,8
4565,Cc1ccc(nc1)C,1.9275,78.91,-0.2402,-0.0184,0.2218,0.143123,28.329,-326.803047,-326.795149,-326.794205,-326.836306,8
4566,Cc1cnc(cn1)C,0.0,75.17,-0.2389,-0.0433,0.1956,0.131192,27.457,-342.850556,-342.842816,-342.841872,-342.883431,8
4567,Cc1cnc(nc1)C,2.0337,74.17,-0.2398,-0.0329,0.2069,0.131169,27.435,-342.855663,-342.847735,-342.846791,-342.891086,8
4568,Cc1ccc(nc1)N,1.8469,76.65,-0.2048,-0.0097,0.1951,0.132847,28.005,-342.859894,-342.85253,-342.851586,-342.891471,8
4569,Cc1cnc(cn1)N,1.5738,73.14,-0.216,-0.0337,0.1823,0.120784,27.202,-358.906955,-358.899697,-358.898753,-358.938455,8
4570,Cc1cnc(nc1)N,0.7926,71.96,-0.2182,-0.0258,0.1924,0.121142,27.066,-358.917985,-358.910612,-358.909668,-358.950547,8
4571,Cc1ccc(nc1)O,1.4125,71.27,-0.2256,-0.0193,0.2063,0.120867,26.29,-362.742487,-362.735518,-362.734574,-362.773798,8
4572,Cc1cnc(cn1)O,1.2359,67.81,-0.2381,-0.0442,0.1939,0.108769,25.468,-378.787945,-378.781086,-378.780142,-378.819185,8
4573,Cc1cnc(nc1)O,2.7449,66.45,-0.2458,-0.039,0.2068,0.109188,25.155,-378.795409,-378.788453,-378.787509,-378.828105,8
4574,Cc1ccc(cn1)N,2.7228,76.66,-0.2052,-0.0122,0.193,0.132453,28.187,-342.852486,-342.84499,-342.844045,-342.884484,8
4575,Cc1ncc(cn1)N,3.1912,72.28,-0.2195,-0.0296,0.19,0.120519,27.305,-358.904605,-358.897157,-358.896213,-358.937079,8
4576,Cc1cnc(cn1)N,1.5735,73.14,-0.216,-0.0337,0.1823,0.120788,27.2,-358.906952,-358.899695,-358.898751,-358.938449,8
4577,Cc1ccc(cn1)O,3.0271,71.52,-0.2241,-0.0195,0.2046,0.12005,26.904,-362.72961,-362.72241,-362.721466,-362.761308,8
4578,Cc1ncc(cn1)O,2.1836,67.12,-0.2419,-0.0378,0.2041,0.108177,25.954,-378.781068,-378.773951,-378.773007,-378.813025,8
4579,Cc1cnc(cn1)O,1.2359,67.81,-0.2381,-0.0442,0.1939,0.108769,25.468,-378.787945,-378.781086,-378.780142,-378.819185,8
4580,c1cc(ccc1N)N,2.1793,77.6,-0.1714,0.0103,0.1817,0.133402,29.064,-342.850115,-342.84277,-342.841826,-342.881105,8
4581,c1cc(ccc1N)O,1.9277,72.49,-0.1836,0.0043,0.1879,0.120973,27.893,-362.729084,-362.722039,-362.721095,-362.759822,8
4582,c1cc(ncc1N)N,2.662,73.8,-0.1825,-0.0086,0.1739,0.122029,27.832,-358.906545,-358.899455,-358.89851,-358.937344,8
4583,c1c(ncc(n1)N)N,1.9724,70.54,-0.1916,-0.0304,0.1612,0.110257,26.86,-374.959663,-374.952781,-374.951837,-374.9903,8
4584,c1c(cnc(n1)N)N,2.4226,69.41,-0.1938,-0.0258,0.168,0.110392,26.866,-374.963639,-374.956673,-374.955729,-374.994417,8
4585,c1cc(ncc1N)O,2.4664,68.55,-0.1966,-0.0169,0.1797,0.109958,26.277,-378.789702,-378.782992,-378.782048,-378.820241,8
4586,c1c(ncc(n1)O)N,2.0576,65.37,-0.2064,-0.0392,0.1672,0.098125,25.337,-394.841434,-394.834926,-394.833982,-394.87181,8
4587,c1c(cnc(n1)O)N,3.6957,64.07,-0.2121,-0.037,0.1751,0.098345,25.15,-394.842058,-394.83549,-394.834546,-394.87258,8
4588,c1cc(ncc1O)N,2.9834,68.81,-0.1947,-0.0149,0.1798,0.109523,26.725,-378.784242,-378.777417,-378.776473,-378.814822,8
4589,c1c(cnc(n1)N)O,1.5175,64.44,-0.2077,-0.0322,0.1755,0.097945,25.711,-394.840949,-394.834286,-394.833342,-394.871441,8
4590,c1cc(ccc1O)O,0.0009,67.59,-0.1982,-0.0021,0.1961,0.108549,26.67,-382.607823,-382.601075,-382.60013,-382.638332,8
4591,c1cc(ncc1O)O,2.1123,63.79,-0.2119,-0.0238,0.188,0.097473,25.095,-398.667104,-398.660668,-398.659724,-398.697434,8
4592,c1c(ncc(n1)O)O,0.0,60.41,-0.2248,-0.0488,0.176,0.086018,23.73,-414.722791,-414.716663,-414.715719,-414.752922,8
4593,c1c(cnc(n1)O)O,2.203,59.3,-0.2306,-0.0444,0.1861,0.085948,23.871,-414.718842,-414.712593,-414.711648,-414.749102,8
4594,Cc1ccc(=O)[nH]c1,4.2971,72.37,-0.2101,-0.0355,0.1746,0.12106,26.359,-362.742317,-362.735364,-362.734419,-362.773408,8
4595,Cc1c[nH]c(=O)cn1,4.0583,68.86,-0.2238,-0.0582,0.1656,0.108982,25.533,-378.785927,-378.779092,-378.778148,-378.816951,8
4596,Cc1c[nH]c(=O)nc1,6.0464,67.72,-0.2308,-0.0556,0.1753,0.109199,25.344,-378.792315,-378.785409,-378.784465,-378.823658,8
4597,CC1=COC(=N)C=C1,3.5488,74.13,-0.2087,-0.0439,0.1648,0.120048,26.621,-362.701996,-362.694969,-362.694025,-362.733151,8
4598,CC1=COC(=N)C=N1,2.7772,70.24,-0.2258,-0.0664,0.1594,0.108015,25.753,-378.74679,-378.739872,-378.738928,-378.777947,8
4599,CC1=COC(=N)N=C1,4.6597,69.35,-0.2278,-0.066,0.1618,0.108256,25.562,-378.751594,-378.744591,-378.743646,-378.783217,8
4600,Cc1ccc(=O)oc1,4.8228,68.17,-0.2315,-0.0566,0.175,0.107871,25.613,-382.606118,-382.599246,-382.598302,-382.637198,8
4601,Cc1coc(=O)cn1,3.4851,64.59,-0.2474,-0.0814,0.1659,0.095789,24.768,-398.648158,-398.641403,-398.640459,-398.679205,8
4602,Cc1cnc(=O)oc1,5.955,63.59,-0.2554,-0.0771,0.1782,0.095785,24.77,-398.655453,-398.648567,-398.647622,-398.686957,8
4603,c1cc(=O)[nH]cc1N,5.0666,69.29,-0.1903,-0.0348,0.1555,0.110071,26.289,-378.786048,-378.779248,-378.778303,-378.816797,8
4604,c1c(ncc(=O)[nH]1)N,4.6165,66.35,-0.1974,-0.058,0.1395,0.098081,25.436,-394.834322,-394.827656,-394.826712,-394.865001,8
4605,c1c(cnc(=O)[nH]1)N,6.7434,64.99,-0.206,-0.0549,0.1511,0.098102,25.353,-394.835409,-394.828634,-394.82769,-394.866386,8
4606,NC1=COC(=N)C=C1,4.2505,70.82,-0.1929,-0.0425,0.1504,0.109093,26.472,-378.745692,-378.738824,-378.73788,-378.776558,8
4607,NC1=COC(=N)C=N1,3.3692,67.49,-0.2002,-0.0657,0.1345,0.097088,25.671,-394.794407,-394.787627,-394.786683,-394.825308,8
4608,NC1=COC(=N)N=C1,5.3368,66.31,-0.2094,-0.0649,0.1444,0.097233,25.446,-394.794273,-394.787421,-394.786476,-394.825588,8
4609,c1cc(=O)occ1N,5.4795,65.07,-0.2102,-0.0553,0.1549,0.096926,25.444,-398.649863,-398.643168,-398.642223,-398.680613,8
4610,c1c(=O)occ(n1)N,4.3771,62.13,-0.2162,-0.0803,0.1359,0.084855,24.678,-414.696169,-414.689575,-414.68863,-414.726919,8
4611,c1c(coc(=O)n1)N,6.6882,60.78,-0.2277,-0.0758,0.1519,0.084795,24.623,-414.698471,-414.691766,-414.690821,-414.729584,8
4612,OC1=CNC(=N)C=N1,1.3005,67.74,-0.1886,-0.0591,0.1295,0.097897,25.285,-394.811312,-394.804785,-394.803841,-394.841847,8
4613,c1cc(=O)[nH]cc1O,4.5832,64.51,-0.2014,-0.04,0.1613,0.097456,25.303,-398.663472,-398.656919,-398.655975,-398.693994,8
4614,c1c(ncc(=O)[nH]1)O,2.8623,61.74,-0.2111,-0.067,0.1441,0.085892,23.999,-414.715899,-414.709641,-414.708697,-414.746214,8
4615,c1c(cnc(=O)[nH]1)O,5.158,60.55,-0.2185,-0.0629,0.1556,0.085453,24.32,-414.712448,-414.705901,-414.704957,-414.743212,8
4616,OC1=COC(=N)C=C1,3.5657,66.11,-0.2023,-0.0477,0.1547,0.096478,25.471,-398.62284,-398.616217,-398.615273,-398.653502,8
4617,OC1=COC(=N)C=N1,1.4639,63.08,-0.2139,-0.0756,0.1384,0.084771,24.333,-414.674829,-414.668397,-414.667453,-414.705422,8
4618,c1cc(=O)occ1O,4.4606,60.53,-0.2225,-0.0608,0.1617,0.084326,24.422,-418.526904,-418.520464,-418.51952,-418.557435,8
4619,c1c(=O)occ(n1)O,3.0254,57.79,-0.2329,-0.0904,0.1425,0.072562,23.296,-434.576241,-434.570012,-434.569068,-434.606666,8
4620,Cn1ccc(=O)cc1,6.8716,72.51,-0.2119,-0.0104,0.2014,0.120997,26.041,-362.717876,-362.71082,-362.709876,-362.749435,8
4621,Cn1ccc(=O)nc1,7.8031,67.68,-0.2288,-0.0273,0.2015,0.109196,25.026,-378.774585,-378.767621,-378.766676,-378.806296,8
4622,CN1C=NC(=N)N=C1,7.3129,69.27,-0.2258,-0.0376,0.1882,0.10961,24.964,-374.92962,-374.922503,-374.921558,-374.962018,8
4623,Cn1cnc(=O)nc1,8.5351,62.76,-0.2454,-0.0456,0.1998,0.097206,24.079,-394.828725,-394.821737,-394.820793,-394.861227,8
4624,N=C1NC(=CO1)C#C,2.8779,68.0,-0.2004,-0.0242,0.1763,0.083551,26.411,-377.510959,-377.503825,-377.502881,-377.542315,8
4625,N=C1NC=C(O1)C#C,2.991,70.29,-0.1984,-0.021,0.1774,0.083792,26.192,-377.512406,-377.505412,-377.504467,-377.543469,8
4626,N=C1NC=C(O1)C#N,4.0706,63.71,-0.2252,-0.0461,0.1791,0.073685,23.849,-393.613934,-393.6074,-393.606456,-393.644737,8
4627,N=C1OC=C(O1)C#C,3.6122,64.28,-0.2259,-0.0368,0.1891,0.071482,24.437,-397.379616,-397.373048,-397.372104,-397.410385,8
4628,N=C1OC=C(O1)C#N,4.077,58.06,-0.2543,-0.0636,0.1906,0.061136,22.33,-413.478297,-413.472095,-413.47115,-413.508898,8
4629,C#Cc1coc(=O)[nH]1,4.3022,62.35,-0.2232,-0.0304,0.1929,0.072078,24.807,-397.419663,-397.412958,-397.412014,-397.450532,8
4630,C#Cc1c[nH]c(=O)[nH]1,3.1887,67.55,-0.1998,-0.014,0.1858,0.084627,26.254,-377.550726,-377.543739,-377.542794,-377.581735,8
4631,C#Cc1c[nH]c(=O)o1,4.5736,64.07,-0.2196,-0.028,0.1916,0.072142,24.694,-397.420216,-397.413559,-397.412615,-397.451013,8
4632,C#Cc1coc(=O)o1,4.4622,58.83,-0.246,-0.0445,0.2015,0.059703,23.135,-417.288087,-417.281752,-417.280807,-417.31871,8
4633,c1c(oc(=O)o1)C#N,2.9978,52.82,-0.2794,-0.0724,0.207,0.049334,21.065,-433.385694,-433.379715,-433.378771,-433.416153,8
4634,N=C1NC=C(O1)C=O,4.8139,64.76,-0.2212,-0.0598,0.1614,0.084533,24.377,-414.692859,-414.686168,-414.685224,-414.723936,8
4635,N=C1OC=C(O1)C=O,5.0459,58.58,-0.2486,-0.0774,0.1712,0.071856,23.001,-434.556912,-434.550483,-434.549539,-434.58788,8
4636,c1c([nH]c(=O)[nH]1)C=O,4.3522,62.41,-0.2219,-0.0581,0.1638,0.085498,24.303,-414.735211,-414.728577,-414.727633,-414.766201,8
4637,c1c(oc(=O)[nH]1)C=O,6.3659,58.37,-0.2463,-0.0677,0.1786,0.072679,23.06,-434.599108,-434.592669,-434.591725,-434.630026,8
4638,c1c([nH]c(=O)o1)C=O,3.1432,57.03,-0.2456,-0.0755,0.1702,0.072755,23.119,-434.601862,-434.595419,-434.594474,-434.632788,8
4639,c1c(oc(=O)o1)C=O,4.6225,52.96,-0.2747,-0.0855,0.1892,0.060056,21.741,-454.46467,-454.458458,-454.457514,-454.495506,8
4640,Cc1cc(c[nH]1)C#C,3.0428,78.82,-0.1982,0.0185,0.2167,0.118936,29.057,-325.542935,-325.535178,-325.534233,-325.574813,8
4641,Cc1cc(c[nH]1)C#N,6.7056,72.26,-0.2258,-0.0039,0.2219,0.10908,26.554,-341.651497,-341.644215,-341.643271,-341.68313,8
4642,Cc1cc(co1)C#C,1.0056,74.09,-0.2158,-0.004,0.2118,0.106399,27.604,-345.411154,-345.403697,-345.402753,-345.442788,8
4643,Cc1cc(co1)C#N,4.6551,67.84,-0.2438,-0.0279,0.2159,0.096343,25.284,-361.517219,-361.510178,-361.509234,-361.548654,8
4644,Cc1[nH]cc(n1)C#C,4.1539,74.35,-0.2101,0.0084,0.2185,0.107373,27.75,-341.602777,-341.595221,-341.594277,-341.634701,8
4645,Cc1[nH]cc(n1)C#N,7.5782,67.88,-0.2429,-0.0154,0.2275,0.097363,25.368,-357.709319,-357.702208,-357.701264,-357.740992,8
4646,Cc1nc(co1)C#C,1.6648,69.63,-0.2298,-0.0151,0.2147,0.094867,26.392,-361.472229,-361.464946,-361.464002,-361.503851,8
4647,Cc1nc(co1)C#N,5.2357,63.47,-0.2642,-0.0402,0.2241,0.084681,24.163,-377.57614,-377.569256,-377.568312,-377.607561,8
4648,C#Cc1cc([nH]c1)N,2.79,74.66,-0.1902,0.0202,0.2104,0.108056,28.779,-341.587402,-341.579782,-341.578838,-341.619021,8
4649,c1c(c[nH]c1N)C#N,6.5633,68.34,-0.2125,-0.0021,0.2104,0.098174,26.319,-357.696123,-357.68899,-357.688046,-357.727443,8
4650,C#Cc1cc(oc1)N,2.1011,70.48,-0.193,0.0018,0.1948,0.095463,27.6,-361.457481,-361.450171,-361.449226,-361.488745,8
4651,c1c(coc1N)C#N,5.5398,64.41,-0.2146,-0.0219,0.1927,0.08538,25.311,-377.563975,-377.557088,-377.556144,-377.595016,8
4652,C#Cc1c[nH]c(n1)N,4.0859,70.6,-0.1969,0.0108,0.2077,0.0968,27.472,-357.651701,-357.644464,-357.643519,-357.682795,8
4653,c1c(nc([nH]1)N)C#N,7.7108,64.29,-0.2231,-0.0126,0.2105,0.086746,25.131,-373.758585,-373.75179,-373.750845,-373.789454,8
4654,C#Cc1coc(n1)N,2.329,65.93,-0.2109,-0.0078,0.2031,0.084303,26.203,-377.523681,-377.516735,-377.515791,-377.554563,8
4655,c1c(nc(o1)N)C#N,6.05,59.89,-0.2368,-0.0325,0.2043,0.074072,24.039,-393.628214,-393.621653,-393.620709,-393.658902,8
4656,C#Cc1cc([nH]c1)O,2.1659,69.95,-0.1897,0.018,0.2077,0.095435,28.068,-361.46573,-361.458352,-361.457408,-361.496947,8
4657,c1c(c[nH]c1O)C#N,5.872,63.73,-0.2144,-0.005,0.2094,0.085579,25.526,-377.574025,-377.567142,-377.566197,-377.604991,8
4658,C#Cc1c[nH]c(n1)O,2.8213,65.71,-0.2052,0.0058,0.211,0.084586,26.169,-377.532906,-377.526031,-377.525087,-377.563703,8
4659,c1c(nc([nH]1)O)C#N,6.3308,59.54,-0.2352,-0.0187,0.2165,0.074543,23.769,-393.639005,-393.63258,-393.631635,-393.669582,8
4660,Cc1cc(c[nH]1)C=O,5.0659,72.32,-0.217,-0.0268,0.1902,0.119663,27.232,-362.723917,-362.716385,-362.71544,-362.755876,8
4661,Cc1cc(co1)C=O,3.6352,67.41,-0.2341,-0.047,0.187,0.106847,26.066,-382.589449,-382.582106,-382.581161,-382.621289,8
4662,Cc1[nH]cc(n1)C=O,6.9586,68.25,-0.2377,-0.0326,0.2051,0.107961,26.094,-378.781205,-378.773873,-378.772929,-378.813141,8
4663,Cc1nc(co1)C=O,4.4861,63.44,-0.254,-0.0521,0.2019,0.095266,24.925,-398.649091,-398.641945,-398.641,-398.680907,8
4664,c1c(c[nH]c1N)C=O,5.1464,68.35,-0.2053,-0.0259,0.1795,0.108761,26.96,-378.768449,-378.761063,-378.760119,-378.800129,8
4665,c1c(coc1N)C=O,4.5557,63.96,-0.2051,-0.0435,0.1615,0.09585,26.089,-398.63584,-398.628618,-398.627673,-398.667363,8
4666,c1c(nc(o1)N)C=O,4.5524,59.36,-0.2279,-0.052,0.176,0.084738,24.776,-414.704009,-414.697162,-414.696217,-414.735084,8
4667,c1c(c[nH]c1O)C=O,4.6313,63.81,-0.2051,-0.0288,0.1763,0.096137,26.226,-398.646593,-398.639442,-398.638498,-398.677908,8
4668,c1c(nc([nH]1)O)C=O,5.6961,60.09,-0.2306,-0.0362,0.1945,0.085159,24.463,-414.712133,-414.70548,-414.704536,-414.743061,8
4669,Cc1ccn(c1)C=O,2.7108,72.0,-0.2254,-0.0333,0.1922,0.119571,26.779,-362.726462,-362.719132,-362.718188,-362.758125,8
4670,Cc1cn(cn1)C=O,2.9696,66.98,-0.241,-0.0498,0.1911,0.107968,25.662,-378.783896,-378.776681,-378.775736,-378.815556,8
4671,c1cn(cc1N)C=O,3.6462,69.43,-0.1992,-0.0278,0.1714,0.108769,26.701,-378.771755,-378.764646,-378.763701,-378.802916,8
4672,c1c(ncn1C=O)N,3.4107,64.58,-0.207,-0.0449,0.162,0.097301,25.527,-394.832761,-394.825817,-394.824873,-394.863832,8
4673,c1cn(cc1O)C=O,2.5436,64.35,-0.2131,-0.0345,0.1786,0.096143,25.675,-398.648191,-398.641255,-398.640311,-398.67927,8
4674,c1c(ncn1C=O)O,1.4957,59.47,-0.2249,-0.0531,0.1718,0.085044,24.113,-414.712214,-414.70561,-414.704666,-414.743045,8
4675,Cc1ccc([nH]1)C#C,2.0025,81.59,-0.1934,0.0027,0.196,0.11893,28.927,-325.544761,-325.537005,-325.536061,-325.576717,8
4676,Cc1ccc([nH]1)C#N,4.9778,74.53,-0.2233,-0.0202,0.2032,0.10898,26.513,-341.650841,-341.643526,-341.642581,-341.682628,8
4677,Cc1ccc(o1)C#C,1.2162,77.65,-0.2078,-0.0163,0.1915,0.10631,27.506,-345.412792,-345.405354,-345.40441,-345.444426,8
4678,Cc1ccc(o1)C#N,5.1787,70.66,-0.2397,-0.0408,0.1988,0.096213,25.208,-361.516351,-361.50932,-361.508376,-361.547821,8
4679,Cc1cnc([nH]1)C#C,3.9132,76.82,-0.2114,-0.0127,0.1987,0.107672,27.438,-341.600576,-341.593136,-341.592192,-341.632172,8
4680,Cc1cnc([nH]1)C#N,6.1124,70.13,-0.2415,-0.0375,0.2039,0.097496,25.209,-357.703903,-357.696857,-357.695913,-357.735336,8
4681,Cc1cnc(o1)C#C,2.1539,72.8,-0.2288,-0.0338,0.1951,0.095007,26.141,-361.46951,-361.462309,-361.461365,-361.500957,8
4682,Cc1cnc(o1)C#N,5.4941,66.25,-0.2607,-0.0606,0.2001,0.084648,24.061,-377.569792,-377.562952,-377.562008,-377.601074,8
4683,Cc1[nH]c(cn1)C#C,3.1128,76.28,-0.2112,-0.0084,0.2029,0.107596,27.586,-341.605347,-341.597805,-341.59686,-341.637245,8
4684,Cc1[nH]c(cn1)C#N,4.2596,69.5,-0.2437,-0.0324,0.2113,0.097519,25.246,-357.709717,-357.702586,-357.701642,-357.741496,8
4685,Cc1ncc(o1)C#C,1.0856,72.38,-0.2273,-0.0285,0.1988,0.094983,26.244,-361.474479,-361.467204,-361.46626,-361.506129,8
4686,Cc1ncc(o1)C#N,3.6381,65.63,-0.2626,-0.0542,0.2084,0.084757,24.037,-377.576096,-377.569205,-377.56826,-377.607603,8
4687,C#Cc1ccc([nH]1)N,2.6039,78.36,-0.1786,0.0095,0.1881,0.108032,28.828,-341.589678,-341.582078,-341.581134,-341.621171,8
4688,c1cc([nH]c1C#N)N,5.9805,71.66,-0.2029,-0.0116,0.1914,0.098108,26.436,-357.696558,-357.689435,-357.688491,-357.727779,8
4689,C#Cc1ccc(o1)N,2.4284,75.37,-0.1846,-0.004,0.1806,0.095432,27.529,-361.460668,-361.453402,-361.452457,-361.491852,8
4690,c1cc(oc1C#N)N,6.249,68.56,-0.2113,-0.0269,0.1844,0.085429,25.18,-377.565536,-377.558735,-377.55779,-377.596459,8
4691,C#Cc1[nH]c(cn1)N,4.1292,73.71,-0.1961,-0.007,0.1891,0.096723,27.297,-357.644745,-357.637452,-357.636508,-357.676019,8
4692,c1c([nH]c(n1)C#N)N,6.9196,67.47,-0.2201,-0.0304,0.1897,0.086534,25.114,-373.748836,-373.741955,-373.741011,-373.779884,8
4693,C#Cc1ncc(o1)N,3.3544,70.94,-0.2023,-0.0233,0.179,0.084005,26.186,-377.516234,-377.509194,-377.50825,-377.547289,8
4694,c1c(oc(n1)C#N)N,6.7447,64.64,-0.2284,-0.0484,0.18,0.073698,24.107,-393.617869,-393.611222,-393.610278,-393.648691,8
4695,c1c([nH]c(n1)N)C#N,5.2236,66.53,-0.2207,-0.0218,0.1989,0.08689,25.102,-373.760273,-373.753457,-373.752513,-373.791185,8
4696,C#Cc1cnc(o1)N,1.9726,69.58,-0.2047,-0.0143,0.1905,0.084408,26.113,-377.527126,-377.520181,-377.519237,-377.558022,8
4697,c1c(oc(n1)N)C#N,5.0286,63.03,-0.2336,-0.038,0.1957,0.074215,23.929,-393.630217,-393.62366,-393.622716,-393.66093,8
4698,C#Cc1ccc([nH]1)O,1.9204,73.17,-0.1839,0.0092,0.1932,0.095486,27.915,-361.468157,-361.460805,-361.45986,-361.499376,8
4699,c1cc([nH]c1C#N)O,5.635,66.44,-0.2128,-0.0138,0.199,0.085628,25.367,-377.57445,-377.567605,-377.566661,-377.605404,8
4700,C#Cc1[nH]c(cn1)O,3.2449,68.73,-0.2017,-0.0082,0.1935,0.084153,26.375,-377.522164,-377.515114,-377.51417,-377.553187,8
4701,C#Cc1cnc([nH]1)O,1.7961,67.71,-0.204,-0.0033,0.2007,0.084717,26.053,-377.535726,-377.528833,-377.527889,-377.566584,8
4702,c1c([nH]c(n1)O)C#N,4.0721,61.29,-0.2351,-0.0276,0.2075,0.0747,23.63,-393.640069,-393.633629,-393.632685,-393.670711,8
4703,C#Cc1cnc(o1)O,0.4061,64.2,-0.2209,-0.0229,0.1979,0.072311,24.435,-397.403167,-397.396604,-397.395659,-397.433838,8
4704,Cc1ccc([nH]1)C=O,4.9284,75.65,-0.2193,-0.0394,0.1798,0.119477,27.211,-362.725511,-362.717959,-362.717015,-362.757611,8
4705,Cc1ccc(o1)C=O,4.266,70.99,-0.2364,-0.054,0.1825,0.106894,25.876,-382.593064,-382.585815,-382.58487,-382.62487,8
4706,Cc1cnc([nH]1)C=O,6.437,71.35,-0.2365,-0.0551,0.1815,0.107913,25.973,-378.776984,-378.769658,-378.768714,-378.808829,8
4707,Cc1cnc(o1)C=O,5.1554,66.76,-0.2544,-0.0732,0.1812,0.095245,24.834,-398.646232,-398.639115,-398.638171,-398.677881,8
4708,Cc1[nH]c(cn1)C=O,4.9693,69.87,-0.2383,-0.0516,0.1868,0.107891,26.04,-378.783702,-378.776226,-378.775282,-378.816288,8
4709,Cc1ncc(o1)C=O,2.2478,65.41,-0.2601,-0.0667,0.1934,0.095457,24.717,-398.652974,-398.645835,-398.644891,-398.684905,8
4710,c1cc([nH]c1C=O)N,5.9825,73.32,-0.1981,-0.0304,0.1678,0.108618,27.151,-378.772028,-378.764693,-378.763748,-378.803466,8
4711,c1cc(oc1C=O)N,5.2676,69.6,-0.2077,-0.0399,0.1678,0.096207,25.802,-398.643887,-398.63693,-398.635985,-398.675033,8
4712,c1c([nH]c(n1)C=O)N,7.2132,69.25,-0.2145,-0.0476,0.1669,0.097019,25.86,-394.822424,-394.815315,-394.814371,-394.853727,8
4713,c1c(oc(n1)C=O)N,6.6446,65.91,-0.2229,-0.0616,0.1613,0.084338,24.85,-414.694901,-414.688016,-414.687072,-414.726003,8
4714,c1c(oc(n1)N)C=O,3.5915,63.56,-0.2301,-0.0514,0.1787,0.08497,24.579,-414.708497,-414.701732,-414.700788,-414.739526,8
4715,c1cc([nH]c1C=O)O,5.1245,67.67,-0.2087,-0.034,0.1746,0.096217,26.008,-398.650243,-398.643209,-398.642265,-398.681402,8
4716,c1c([nH]c(n1)O)C=O,4.2199,61.82,-0.2296,-0.0482,0.1815,0.08524,24.353,-414.715047,-414.70836,-414.707415,-414.74598,8
4717,Cc1cc([nH]c1)C#C,1.5676,80.85,-0.1975,0.0023,0.1998,0.11891,29.039,-325.54225,-325.534457,-325.533513,-325.574241,8
4718,Cc1cc([nH]c1)C#N,4.602,73.91,-0.2277,-0.021,0.2066,0.108955,26.609,-341.648022,-341.640666,-341.639722,-341.679866,8
4719,Cc1c[nH]c(n1)C#C,3.3026,76.21,-0.2131,-0.013,0.2001,0.107459,27.633,-341.600869,-341.593377,-341.592432,-341.632588,8
4720,Cc1c[nH]c(n1)C#N,5.4786,69.64,-0.2427,-0.0383,0.2044,0.097292,25.388,-357.703933,-357.696843,-357.695898,-357.735467,8
4721,Cc1cc(oc1)C#C,1.3227,76.71,-0.213,-0.0176,0.1954,0.106426,27.52,-345.408168,-345.400716,-345.399772,-345.439814,8
4722,Cc1cc(oc1)C#N,5.1289,69.77,-0.2454,-0.0427,0.2027,0.096334,25.226,-361.511275,-361.504227,-361.503282,-361.542758,8
4723,Cc1coc(n1)C#C,1.3315,71.92,-0.2323,-0.035,0.1973,0.094967,26.233,-361.46761,-361.460404,-361.459459,-361.499049,8
4724,Cc1coc(n1)C#N,5.0461,65.43,-0.2639,-0.0623,0.2016,0.084622,24.15,-377.567486,-377.56064,-377.559696,-377.598762,8
4725,C#Cc1cc(c[nH]1)N,1.9515,77.61,-0.1803,0.0037,0.184,0.107953,29.086,-341.585805,-341.578158,-341.577214,-341.617291,8
4726,c1c(c[nH]c1C#N)N,5.1426,70.86,-0.2028,-0.0193,0.1835,0.098002,26.662,-357.691841,-357.684661,-357.683716,-357.723091,8
4727,C#Cc1[nH]cc(n1)N,3.0813,73.49,-0.1892,-0.0114,0.1777,0.096743,27.505,-357.648666,-357.641421,-357.640476,-357.67978,8
4728,c1c(nc([nH]1)C#N)N,5.675,67.06,-0.2123,-0.036,0.1763,0.086576,25.257,-373.752148,-373.745328,-373.744383,-373.783037,8
4729,C#Cc1cc(co1)N,2.1867,73.46,-0.1972,-0.0158,0.1814,0.095583,27.423,-361.451949,-361.444707,-361.443763,-361.483126,8
4730,c1c(coc1C#N)N,5.8065,66.73,-0.2215,-0.0406,0.1809,0.085464,25.16,-377.555319,-377.548493,-377.547548,-377.586288,8
4731,C#Cc1nc(co1)N,1.7698,69.16,-0.2068,-0.0332,0.1735,0.084192,26.116,-377.515171,-377.508193,-377.507249,-377.546132,8
4732,c1c(nc(o1)C#N)N,5.5698,62.84,-0.2308,-0.06,0.1709,0.073831,24.063,-393.615452,-393.608849,-393.607905,-393.646206,8
4733,C#Cc1cc(c[nH]1)O,0.6778,72.9,-0.1906,-0.0016,0.189,0.095463,28.009,-361.463401,-361.45601,-361.455066,-361.494659,8
4734,c1c(c[nH]c1C#N)O,3.4338,66.28,-0.217,-0.0253,0.1918,0.085535,25.526,-377.568744,-377.561837,-377.560893,-377.599752,8
4735,C#Cc1[nH]cc(n1)O,2.5517,68.8,-0.2026,-0.0185,0.1841,0.08457,26.095,-377.529309,-377.522448,-377.521504,-377.560112,8
4736,c1c(nc([nH]1)C#N)O,4.061,62.44,-0.2295,-0.044,0.1855,0.074389,23.813,-393.631867,-393.625424,-393.62448,-393.662465,8
4737,C#Cc1nc(co1)O,0.4111,64.69,-0.2222,-0.0417,0.1805,0.071947,24.708,-397.394043,-397.387419,-397.386474,-397.424738,8
4738,c1c(nc(o1)C#N)O,3.6918,58.43,-0.2505,-0.0693,0.1811,0.061569,22.617,-413.493221,-413.486966,-413.486022,-413.523728,8
4739,Cc1cc([nH]c1)C=O,2.9414,74.58,-0.2238,-0.0426,0.1812,0.119835,27.012,-362.727977,-362.72048,-362.719536,-362.760126,8
4740,Cc1c[nH]c(n1)C=O,5.7099,70.63,-0.2377,-0.0562,0.1815,0.107755,26.128,-378.777177,-378.769832,-378.768888,-378.809143,8
4741,Cc1cc(oc1)C=O,4.4869,70.11,-0.2419,-0.0566,0.1852,0.107007,25.899,-382.587598,-382.580315,-382.579371,-382.619419,8
4742,Cc1coc(n1)C=O,3.6216,65.48,-0.2576,-0.0748,0.1828,0.095391,24.849,-398.646755,-398.639649,-398.638705,-398.678418,8
4743,c1c(c[nH]c1C=O)N,3.7217,71.84,-0.1972,-0.0403,0.1569,0.108962,26.993,-378.771882,-378.764602,-378.763658,-378.803302,8
4744,c1c(nc([nH]1)C=O)N,5.763,68.81,-0.2077,-0.0527,0.155,0.097171,25.911,-394.826315,-394.819313,-394.818369,-394.857462,8
4745,c1c(coc1C=O)N,5.2166,67.31,-0.2164,-0.0547,0.1618,0.096159,25.805,-398.631617,-398.624565,-398.623621,-398.662899,8
4746,c1c(nc(o1)C=O)N,4.4168,63.31,-0.2243,-0.0723,0.152,0.08464,24.716,-414.694677,-414.687839,-414.686894,-414.72576,8
4747,c1c(c[nH]c1C=O)O,2.4881,67.1,-0.2115,-0.0457,0.1658,0.096469,25.897,-398.649172,-398.642159,-398.641214,-398.680339,8
4748,c1c(nc([nH]1)C=O)O,4.5166,63.84,-0.2249,-0.0602,0.1647,0.084995,24.456,-414.706681,-414.700049,-414.699105,-414.737561,8
4749,c1c(nc(o1)C=O)O,2.8455,58.67,-0.2435,-0.0806,0.163,0.072361,23.308,-434.572854,-434.566354,-434.56541,-434.603695,8
4750,Cn1ccc(c1)C#C,3.1257,78.97,-0.202,0.0165,0.2185,0.118998,28.454,-325.533012,-325.5253,-325.524356,-325.565136,8
4751,Cn1ccc(c1)C#N,6.7567,72.24,-0.232,-0.0047,0.2273,0.109133,25.997,-341.641509,-341.634252,-341.633308,-341.673432,8
4752,Cn1cc(nc1)C#C,4.5293,74.5,-0.2142,0.0046,0.2189,0.107701,27.034,-341.590678,-341.583205,-341.582261,-341.622634,8
4753,Cn1cc(nc1)C#N,7.8544,67.84,-0.2485,-0.0188,0.2297,0.097646,24.716,-357.697006,-357.689938,-357.688994,-357.728852,8
4754,Cn1ccc(c1)C=O,5.9095,72.68,-0.2272,-0.0243,0.2029,0.119621,26.722,-362.714456,-362.70691,-362.705966,-362.746985,8
4755,Cn1cc(nc1)C=O,7.3756,68.27,-0.2391,-0.0354,0.2037,0.108105,25.487,-378.76879,-378.761421,-378.760477,-378.801227,8
4756,Cc1coc(=NC)[nH]1,3.5713,70.61,-0.1828,0.0367,0.2195,0.12966,29.809,-379.946711,-379.938127,-379.937183,-379.980323,8
4757,CN=c1[nH]c(co1)N,4.0331,66.85,-0.1791,0.0483,0.2274,0.119306,29.157,-395.989996,-395.981925,-395.980981,-396.022567,8
4758,CN=c1[nH]c(co1)O,3.8299,62.22,-0.1817,0.0435,0.2252,0.106156,28.715,-415.866103,-415.857875,-415.856931,-415.899336,8
4759,Cc1c[nH]c(=NC)o1,3.3022,70.72,-0.1817,0.0364,0.2181,0.129684,29.726,-379.9483,-379.939758,-379.938814,-379.981937,8
4760,CN=c1[nH]cc(o1)N,3.9597,66.96,-0.1716,0.0535,0.2251,0.119046,29.344,-395.99154,-395.983339,-395.982395,-396.024428,8
4761,CN=c1[nH]cc(o1)O,1.997,62.43,-0.181,0.0514,0.2324,0.106211,28.515,-415.868926,-415.860765,-415.859821,-415.901953,8
4762,Cc1coc(=NC)o1,3.3431,66.59,-0.2082,0.0245,0.2326,0.117679,27.942,-399.819713,-399.811664,-399.81072,-399.853181,8
4763,CN=c1occ(o1)N,2.5057,62.56,-0.2102,0.0221,0.2323,0.106613,27.635,-415.864258,-415.856265,-415.855321,-415.897909,8
4764,CN=c1occ(o1)O,1.7753,58.18,-0.2044,0.0454,0.2498,0.093858,26.997,-435.740609,-435.732638,-435.731694,-435.774046,8
4765,Cc1cc([nH]c1)CO,0.7733,72.73,-0.1986,0.0358,0.2344,0.143052,30.037,-363.901216,-363.892974,-363.89203,-363.934265,8
4766,Cc1c[nH]c(n1)CO,2.9029,68.05,-0.2052,0.0386,0.2438,0.131241,29.036,-379.963948,-379.955772,-379.954828,-379.997011,8
4767,Cc1coc(n1)CN,1.714,66.83,-0.2314,0.0111,0.2424,0.131598,28.505,-379.957032,-379.948955,-379.94801,-379.990221,8
4768,Cc1cc(oc1)CO,1.5079,68.14,-0.2147,0.0185,0.2332,0.130368,28.778,-383.768265,-383.760255,-383.759311,-383.801104,8
4769,Cc1coc(n1)CO,2.7234,63.55,-0.2389,0.0026,0.2415,0.118691,27.701,-399.835056,-399.827124,-399.82618,-399.868005,8
4770,CCc1cc(c[nH]1)C,1.6867,79.98,-0.1898,0.0512,0.241,0.166056,31.712,-327.978773,-327.970106,-327.969162,-328.012337,8
4771,CCc1cc(co1)C,0.6057,75.79,-0.2072,0.0279,0.2351,0.153713,30.202,-347.850078,-347.841761,-347.840816,-347.883184,8
4772,CCc1cc(c[nH]1)N,1.7346,76.33,-0.1691,0.0534,0.2225,0.155055,31.767,-344.022069,-344.01349,-344.012545,-344.055393,8
4773,CCc1cc(co1)N,1.4957,72.19,-0.1873,0.0318,0.219,0.142881,30.085,-363.893707,-363.88558,-363.884636,-363.926441,8
4774,CCc1cc(c[nH]1)O,1.9,71.86,-0.1797,0.0481,0.2278,0.142518,30.78,-363.90002,-363.891654,-363.89071,-363.933199,8
4775,CCc1cc(co1)O,2.0019,67.89,-0.1984,0.025,0.2234,0.130184,29.164,-383.770175,-383.76217,-383.761226,-383.802915,8
4776,CCc1[nH]cc(n1)C,3.0634,75.34,-0.2057,0.0413,0.247,0.154683,30.389,-344.043651,-344.035211,-344.034267,-344.077539,8
4777,CCc1nc(co1)C,1.046,71.27,-0.2268,0.0137,0.2405,0.14229,29.031,-363.915636,-363.907486,-363.906542,-363.948859,8
4778,CCc1nc(co1)N,1.3704,67.85,-0.1967,0.0168,0.2135,0.131551,28.889,-379.962675,-379.954743,-379.953799,-379.995527,8
4779,CCc1[nH]cc(n1)O,2.8274,67.78,-0.1923,0.0358,0.228,0.131787,28.911,-379.971876,-379.964031,-379.963087,-380.004859,8
4780,CCc1nc(co1)O,1.1878,63.66,-0.213,0.0082,0.2213,0.119255,27.562,-399.841992,-399.834386,-399.833442,-399.874647,8
4781,Cc1cc([nH]c1)NC,1.3046,76.44,-0.1805,0.0563,0.2368,0.154813,31.141,-344.015697,-344.007108,-344.006164,-344.049194,8
4782,Cc1cc(oc1)NC,1.4289,73.34,-0.1751,0.046,0.2211,0.142296,30.072,-363.889257,-363.880918,-363.879974,-363.922291,8
4783,CNc1cc(c[nH]1)N,1.6413,72.76,-0.1649,0.0578,0.2228,0.143839,31.169,-360.058998,-360.050512,-360.049568,-360.092199,8
4784,CNc1cc(co1)N,1.0743,69.59,-0.1654,0.0531,0.2185,0.131481,30.0,-379.933297,-379.925141,-379.924197,-379.965897,8
4785,CNc1cc(c[nH]1)O,2.0495,68.29,-0.1752,0.0519,0.2271,0.131249,30.202,-379.936893,-379.9286,-379.927656,-379.969975,8
4786,CNc1cc(co1)O,2.8398,65.22,-0.172,0.0477,0.2197,0.118707,29.171,-399.809907,-399.801819,-399.800875,-399.842576,8
4787,Cc1coc(n1)NC,1.6221,68.74,-0.194,0.0389,0.2328,0.131105,28.833,-379.960758,-379.952653,-379.951709,-379.993372,8
4788,CNc1nc(co1)N,1.937,65.1,-0.1766,0.0456,0.2222,0.12032,28.773,-396.008061,-396.000133,-395.999188,-396.040281,8
4789,CNc1[nH]cc(n1)O,3.6378,64.53,-0.1712,0.0591,0.2304,0.120237,29.007,-396.013551,-396.005634,-396.00469,-396.04575,8
4790,CNc1nc(co1)O,2.5641,60.82,-0.1876,0.0388,0.2264,0.108005,27.502,-415.887704,-415.880084,-415.87914,-415.919682,8
4791,Cc1cc([nH]c1)OC,1.0938,72.07,-0.177,0.0662,0.2432,0.142311,30.315,-363.893083,-363.884756,-363.883812,-363.925771,8
4792,Cc1cc(oc1)OC,0.7803,68.71,-0.1899,0.0422,0.2321,0.129738,28.849,-383.763415,-383.755274,-383.75433,-383.796641,8
4793,COc1cc(c[nH]1)N,1.2867,68.31,-0.162,0.0719,0.234,0.131205,30.435,-379.93638,-379.928055,-379.927111,-379.968914,8
4794,COc1cc(co1)N,1.1859,65.01,-0.178,0.0494,0.2274,0.118914,28.782,-399.807679,-399.799727,-399.798783,-399.840357,8
4795,COc1cc(c[nH]1)O,2.1848,63.98,-0.1699,0.0672,0.2372,0.118538,29.547,-399.81409,-399.805888,-399.804944,-399.846642,8
4796,Cc1c[nH]c(n1)OC,1.8886,67.73,-0.1942,0.0568,0.251,0.131091,28.946,-379.963967,-379.955865,-379.954921,-379.996515,8
4797,Cc1coc(n1)OC,2.5329,64.13,-0.2145,0.0302,0.2447,0.118626,27.449,-399.830731,-399.822925,-399.821981,-399.863136,8
4798,COc1[nH]cc(n1)N,1.7287,64.11,-0.1709,0.0621,0.2329,0.120194,28.954,-396.010524,-396.002521,-396.001577,-396.042777,8
4799,COc1nc(co1)N,2.2661,60.56,-0.1912,0.0372,0.2284,0.107863,27.372,-415.878365,-415.870753,-415.869809,-415.910336,8
4800,COc1[nH]cc(n1)O,2.0757,59.89,-0.1832,0.0565,0.2396,0.107953,27.667,-415.891105,-415.88347,-415.882526,-415.923024,8
4801,COc1nc(co1)O,2.0848,56.34,-0.2052,0.0294,0.2345,0.095594,26.022,-435.757725,-435.750446,-435.749502,-435.789437,8
4802,c1c(c[nH]c1CO)N,1.8898,69.16,-0.1758,0.0374,0.2133,0.132119,30.045,-379.944455,-379.936353,-379.935409,-379.977075,8
4803,c1c(nc([nH]1)CO)N,2.3448,64.67,-0.1776,0.0393,0.2169,0.120515,28.896,-396.011062,-396.003109,-396.002165,-396.043543,8
4804,c1c(coc1CO)N,2.5467,64.71,-0.1939,0.0213,0.2152,0.119542,28.678,-399.811999,-399.804188,-399.803244,-399.844429,8
4805,c1c(nc(o1)CO)N,2.9629,60.15,-0.2084,0.0065,0.2148,0.107897,27.62,-415.881975,-415.87424,-415.873296,-415.914537,8
4806,[NH3+]CC1=CC([O-])=CO1,7.3182,79.69,-0.1896,-0.1091,0.0805,0.113196,32.998,-399.763237,-399.753055,-399.752111,-399.803094,8
4807,c1c(nc(o1)CN)N,2.4654,64.3,-0.2008,0.0087,0.2095,0.121055,28.258,-396.003249,-395.995483,-395.994539,-396.036023,8
4808,c1c(nc(o1)CN)O,1.8164,59.9,-0.2158,0.0046,0.2204,0.108481,27.022,-415.879777,-415.872294,-415.87135,-415.912048,8
4809,c1c(c[nH]c1CO)O,0.9857,64.74,-0.187,0.0328,0.2199,0.11955,29.056,-399.822284,-399.814391,-399.813446,-399.854719,8
4810,c1c(nc([nH]1)CO)O,3.2586,60.29,-0.1914,0.0337,0.2251,0.108278,27.587,-415.892022,-415.884421,-415.883477,-415.924232,8
4811,c1c(nc(o1)CO)O,1.049,56.02,-0.225,-0.0023,0.2227,0.095457,26.39,-435.760401,-435.752905,-435.751961,-435.792934,8
4812,CCc1ccn(c1)C,1.9326,79.79,-0.1968,0.0477,0.2445,0.16611,31.031,-327.968906,-327.960311,-327.959367,-328.002699,8
4813,CCc1cn(cn1)C,3.6016,75.45,-0.2128,0.0356,0.2484,0.155012,29.648,-344.032145,-344.023814,-344.02287,-344.065553,8
4814,Cn1ccc(c1)CO,2.9779,72.09,-0.203,0.0387,0.2417,0.14297,29.547,-363.890041,-363.881806,-363.880861,-363.923335,8
4815,Cn1cc(nc1)CO,2.2895,67.69,-0.2113,0.0378,0.2491,0.131292,28.481,-379.950921,-379.942685,-379.941741,-379.984613,8
4816,CNc1ccn(c1)C,1.5817,77.31,-0.165,0.0517,0.2167,0.154634,30.88,-344.005267,-343.996642,-343.995698,-344.039402,8
4817,CNc1cn(cn1)C,2.9219,72.66,-0.1762,0.041,0.2172,0.143709,29.414,-360.073751,-360.065539,-360.064595,-360.106537,8
4818,Cn1ccc(c1)OC,1.5727,72.94,-0.1812,0.0464,0.2277,0.142279,29.569,-363.880521,-363.872228,-363.871284,-363.913883,8
4819,Cn1cc(nc1)OC,2.8399,68.74,-0.1917,0.0328,0.2245,0.131312,28.141,-379.948782,-379.940768,-379.939824,-379.981531,8
4820,Cc1ccc([nH]1)CO,2.0304,73.57,-0.1877,0.0397,0.2274,0.142838,30.042,-363.901108,-363.892858,-363.891913,-363.93405,8
4821,Cc1ccc(o1)CO,1.9194,68.84,-0.2135,0.0131,0.2266,0.130333,28.764,-383.772959,-383.76494,-383.763996,-383.805815,8
4822,Cc1cnc(o1)CN,2.5465,68.12,-0.2259,0.005,0.2309,0.131876,28.275,-379.957645,-379.949688,-379.948744,-379.990659,8
4823,Cc1cnc([nH]1)CO,3.2218,68.36,-0.2041,0.0351,0.2392,0.131524,28.793,-379.963269,-379.955187,-379.954243,-379.996127,8
4824,Cc1cnc(o1)CO,3.3044,64.21,-0.2361,0.0016,0.2377,0.11875,27.587,-399.836626,-399.828703,-399.827758,-399.869488,8
4825,Cc1[nH]c(cn1)CO,2.0378,68.48,-0.2155,0.0223,0.2377,0.131752,28.636,-379.964915,-379.956892,-379.955948,-379.997929,8
4826,Cc1ncc(o1)CO,1.8862,64.25,-0.2362,-0.0002,0.236,0.118976,27.558,-399.83523,-399.827362,-399.826418,-399.868056,8
4827,CCc1ccc([nH]1)C,1.8294,80.42,-0.1854,0.0481,0.2334,0.166059,31.595,-327.980814,-327.972178,-327.971234,-328.014331,8
4828,CCc1ccc(o1)C,0.1285,76.35,-0.2017,0.0265,0.2282,0.153629,30.152,-347.854034,-347.84574,-347.844795,-347.887101,8
4829,CCc1ccc([nH]1)N,1.3875,76.38,-0.177,0.0544,0.2315,0.155196,31.278,-344.025028,-344.016516,-344.015571,-344.05836,8
4830,CCc1ccc(o1)N,1.3866,73.1,-0.1768,0.0409,0.2178,0.142722,30.054,-363.899811,-363.891656,-363.890712,-363.932549,8
4831,CCc1ccc([nH]1)O,0.807,71.99,-0.1742,0.0604,0.2347,0.142589,30.608,-363.903689,-363.89542,-363.894475,-363.936524,8
4832,CCc1cnc(o1)C,1.7932,71.71,-0.224,0.0126,0.2366,0.142339,28.92,-363.917206,-363.90907,-363.908125,-363.950241,8
4833,CCc1cnc(o1)N,1.97,68.28,-0.1993,0.0314,0.2307,0.131796,28.646,-379.967938,-379.960138,-379.959194,-380.000257,8
4834,CCc1cnc([nH]1)O,2.2955,67.33,-0.1962,0.0498,0.2461,0.131959,28.727,-379.973239,-379.965472,-379.964527,-380.005546,8
4835,CCc1cnc(o1)O,0.767,63.65,-0.2159,0.0257,0.2417,0.119678,27.118,-399.845615,-399.838185,-399.83724,-399.877681,8
4836,CCc1ncc(o1)C,1.7938,71.7,-0.2238,0.0126,0.2364,0.142397,28.895,-363.917048,-363.908929,-363.907985,-363.95018,8
4837,CCc1ncc(o1)N,2.5795,68.64,-0.1958,0.025,0.2208,0.131447,28.792,-379.961985,-379.954022,-379.953078,-379.994736,8
4838,CCc1[nH]c(cn1)O,2.5983,67.63,-0.1932,0.0457,0.2389,0.131327,29.184,-379.964251,-379.956206,-379.955261,-379.99732,8
4839,Cc1ccc([nH]1)NC,1.2903,76.94,-0.1781,0.0524,0.2305,0.154862,30.987,-344.01757,-344.00904,-344.008096,-344.050923,8
4840,Cc1ccc(o1)NC,1.1899,73.94,-0.172,0.042,0.214,0.142282,29.875,-363.892526,-363.884222,-363.883277,-363.925631,8
4841,CNc1ccc(o1)N,1.9716,69.81,-0.1735,0.0408,0.2143,0.131335,29.561,-379.937173,-379.929013,-379.928069,-379.970067,8
4842,CNc1ccc([nH]1)O,0.2139,68.35,-0.1711,0.0627,0.2338,0.131271,30.04,-379.940044,-379.931832,-379.930888,-379.973028,8
4843,Cc1ncc(o1)NC,2.6091,69.5,-0.1905,0.0259,0.2164,0.131022,28.607,-379.95504,-379.946935,-379.945991,-379.988002,8
4844,CNc1cnc(o1)N,2.6589,64.87,-0.2012,0.0295,0.2307,0.120324,28.177,-396.005013,-395.997274,-395.99633,-396.037327,8
4845,CNc1cnc([nH]1)O,2.0174,63.84,-0.189,0.0529,0.2419,0.120638,28.2,-396.009195,-396.001474,-396.00053,-396.041576,8
4846,CNc1cnc(o1)O,1.0884,60.37,-0.2185,0.0232,0.2417,0.108209,26.637,-415.883086,-415.875722,-415.874778,-415.915127,8
4847,Cc1cnc(o1)NC,1.886,69.46,-0.1917,0.0352,0.2269,0.13118,28.702,-379.962518,-379.954429,-379.953485,-379.995046,8
4848,CNc1ncc(o1)N,2.9078,65.29,-0.1936,0.0337,0.2273,0.120176,28.443,-396.0068,-395.99885,-395.997906,-396.039136,8
4849,CNc1[nH]c(cn1)O,2.3087,64.34,-0.1731,0.0607,0.2338,0.120106,28.826,-396.004589,-395.996546,-395.995602,-396.037461,8
4850,Cc1ccc([nH]1)OC,1.069,73.07,-0.1729,0.0613,0.2343,0.142286,30.171,-363.894901,-363.886585,-363.885641,-363.927618,8
4851,Cc1ccc(o1)OC,1.2523,69.17,-0.1846,0.0394,0.224,0.129653,28.692,-383.766607,-383.758446,-383.757502,-383.800986,8
4852,COc1ccc([nH]1)N,0.409,68.51,-0.1704,0.0648,0.2352,0.13132,29.853,-379.938574,-379.93029,-379.929346,-379.971555,8
4853,COc1ccc(o1)N,2.157,65.09,-0.1865,0.0377,0.2243,0.11867,28.416,-399.81125,-399.803239,-399.802295,-399.845048,8
4854,COc1ccc([nH]1)O,0.2621,64.06,-0.1633,0.0732,0.2365,0.118648,29.317,-399.816262,-399.808201,-399.807257,-399.848578,8
4855,Cc1[nH]c(cn1)OC,2.8899,68.62,-0.1918,0.0468,0.2386,0.131047,28.773,-379.955765,-379.947677,-379.946733,-379.988428,8
4856,Cc1ncc(o1)OC,2.6229,64.73,-0.2139,0.0161,0.23,0.118354,27.412,-399.827946,-399.82001,-399.819066,-399.861098,8
4857,COc1cnc(o1)N,2.1879,61.0,-0.1969,0.0336,0.2305,0.107837,27.079,-415.878028,-415.870444,-415.869499,-415.910286,8
4858,COc1cnc([nH]1)O,2.4017,59.91,-0.1971,0.053,0.2502,0.107776,27.267,-415.882058,-415.874432,-415.873488,-415.914574,8
4859,COc1cnc(o1)O,1.4901,56.53,-0.2114,0.0292,0.2406,0.095682,25.62,-435.755731,-435.748515,-435.747571,-435.787701,8
4860,Cc1cnc([nH]1)OC,2.2702,68.49,-0.1927,0.052,0.2446,0.131271,28.723,-379.963326,-379.955241,-379.954297,-379.995852,8
4861,Cc1cnc(o1)OC,0.3393,64.69,-0.2116,0.0281,0.2397,0.118993,27.162,-399.835999,-399.828262,-399.827318,-399.86823,8
4862,COc1[nH]c(cn1)N,1.8658,64.18,-0.186,0.0568,0.2428,0.120367,28.421,-396.006463,-395.998483,-395.997539,-396.038897,8
4863,COc1ncc(o1)N,1.1264,60.62,-0.2144,0.0262,0.2405,0.107959,26.908,-415.880611,-415.873001,-415.872057,-415.912667,8
4864,COc1[nH]c(cn1)O,1.391,59.84,-0.1829,0.0635,0.2464,0.107715,27.743,-415.883401,-415.875632,-415.874688,-415.915489,8
4865,c1cc([nH]c1CO)N,2.0229,69.57,-0.1814,0.0395,0.2208,0.13213,29.788,-379.9476,-379.939492,-379.938547,-379.980431,8
4866,c1cc(oc1CO)N,2.579,65.8,-0.1873,0.0266,0.2139,0.119345,28.751,-399.819296,-399.811378,-399.810434,-399.851893,8
4867,c1c([nH]c(n1)CO)N,2.8094,64.83,-0.1965,0.0291,0.2257,0.120988,28.327,-396.008264,-396.000491,-395.999547,-396.040681,8
4868,c1c(oc(n1)CO)N,2.7626,61.94,-0.2043,0.0085,0.2128,0.108167,27.38,-415.880357,-415.872709,-415.871765,-415.912896,8
4869,c1c(oc(n1)N)CO,2.4334,60.95,-0.2099,0.0174,0.2274,0.108389,27.352,-415.88652,-415.878966,-415.878022,-415.918658,8
4870,[NH3+]CC1=CC=C([O-])O1,2.6869,70.94,-0.2482,-0.0744,0.1739,0.115662,31.983,-399.838284,-399.828791,-399.827847,-399.873695,8
4871,[NH3+]CC1=CN=C([O-])O1,4.1285,66.14,-0.269,-0.0936,0.1755,0.104063,30.839,-415.891316,-415.881986,-415.881042,-415.92665,8
4872,c1cc([nH]c1CO)O,1.7273,65.09,-0.1846,0.0422,0.2268,0.119655,28.887,-399.826601,-399.818803,-399.817859,-399.858926,8
4873,c1c([nH]c(n1)O)CO,3.4502,60.18,-0.1965,0.044,0.2404,0.108164,27.558,-415.888651,-415.880956,-415.880012,-415.92125,8
4874,c1c([nH]c(n1)CO)O,2.3368,60.46,-0.2006,0.0297,0.2303,0.10835,27.516,-415.885677,-415.878111,-415.877167,-415.917935,8
4875,CCC1=CNC(=N)O1,3.4645,69.27,-0.1874,0.0338,0.2211,0.130856,29.077,-379.955582,-379.947544,-379.9466,-379.988395,8
4876,CCc1c[nH]c(=O)[nH]1,4.0242,67.51,-0.1886,0.043,0.2316,0.131788,29.055,-379.990711,-379.982797,-379.981853,-380.023157,8
4877,CCc1c[nH]c(=O)o1,4.6702,63.9,-0.2115,0.027,0.2385,0.119364,27.53,-399.864771,-399.857186,-399.856242,-399.896973,8
4878,CCC1=COC(=N)N1,3.7852,68.61,-0.1887,0.0335,0.2222,0.130965,29.056,-379.953358,-379.945394,-379.94445,-379.985973,8
4879,CCC1=COC(=N)O1,3.8555,64.72,-0.2168,0.0202,0.2369,0.118934,27.123,-399.826266,-399.81885,-399.817906,-399.858323,8
4880,CCc1coc(=O)[nH]1,5.2215,63.25,-0.2132,0.0266,0.2398,0.119436,27.492,-399.862269,-399.854707,-399.853763,-399.894467,8
4881,CCc1coc(=O)o1,5.0847,59.19,-0.24,0.0147,0.2547,0.107025,25.887,-419.734881,-419.727668,-419.726724,-419.766801,8
4882,CNC1=CNC(=N)O1,4.158,66.26,-0.1744,0.0476,0.2221,0.119672,28.666,-395.991719,-395.983833,-395.982889,-396.024107,8
4883,CNc1c[nH]c(=O)o1,5.2349,61.12,-0.1884,0.0442,0.2326,0.10785,27.424,-415.901917,-415.894222,-415.893277,-415.934258,8
4884,CNC1=COC(=N)O1,4.5427,61.95,-0.1974,0.0388,0.2362,0.107616,26.871,-415.863681,-415.856266,-415.855322,-415.895694,8
4885,CNc1coc(=O)[nH]1,5.7927,60.2,-0.2011,0.036,0.2372,0.108102,27.072,-415.898206,-415.890671,-415.889727,-415.930426,8
4886,CNc1coc(=O)o1,5.6921,56.97,-0.213,0.0312,0.2442,0.095765,25.625,-435.77278,-435.765584,-435.76464,-435.804667,8
4887,COC1=CNC(=N)O1,3.0509,61.84,-0.1863,0.0412,0.2275,0.107013,27.526,-415.86571,-415.857977,-415.857033,-415.898164,8
4888,COc1c[nH]c(=O)[nH]1,3.715,60.05,-0.191,0.0461,0.2371,0.107499,27.67,-415.898986,-415.891179,-415.890235,-415.931587,8
4889,COc1c[nH]c(=O)o1,3.893,56.73,-0.2058,0.036,0.2418,0.095282,26.165,-435.775534,-435.768069,-435.767125,-435.807833,8
4890,COC1=COC(=N)N1,3.3441,61.37,-0.194,0.037,0.231,0.107064,27.329,-415.860987,-415.853364,-415.85242,-415.893383,8
4891,COC1=COC(=N)O1,3.1988,57.66,-0.2134,0.03,0.2435,0.094977,25.642,-435.736379,-435.729156,-435.728212,-435.768413,8
4892,COc1coc(=O)[nH]1,4.9722,56.08,-0.2156,0.0298,0.2454,0.095211,26.049,-435.769701,-435.762281,-435.761337,-435.802031,8
4893,COc1coc(=O)o1,4.4409,52.73,-0.2339,0.0217,0.2556,0.083119,24.403,-455.645111,-455.638102,-455.637158,-455.677036,8
4894,OCC1=CNC(=N)O1,2.3042,61.89,-0.1979,0.0181,0.216,0.107651,27.598,-415.874081,-415.866422,-415.865478,-415.90643,8
4895,c1c([nH]c(=O)[nH]1)CO,4.3879,60.02,-0.1883,0.0452,0.2335,0.107823,27.952,-415.907429,-415.899456,-415.898511,-415.941176,8
4896,c1c(oc(=O)[nH]1)CO,3.8584,56.24,-0.2175,0.0197,0.2371,0.096017,26.099,-435.782092,-435.774823,-435.773879,-435.813955,8
4897,OCC1=COC(=N)N1,2.5981,61.13,-0.1953,0.0258,0.2211,0.107552,27.641,-415.871053,-415.863378,-415.862433,-415.90335,8
4898,OCC1=COC(=N)O1,2.7217,57.31,-0.2272,0.0049,0.2321,0.095604,25.696,-435.743819,-435.736705,-435.73576,-435.775632,8
4899,c1c([nH]c(=O)o1)CO,6.0242,55.93,-0.2134,0.0291,0.2425,0.095448,26.418,-435.778358,-435.770755,-435.769811,-435.811271,8
4900,c1c(oc(=O)o1)CO,3.9245,52.06,-0.2462,0.006,0.2523,0.083653,24.507,-455.651582,-455.644669,-455.643724,-455.683194,8
4901,Cc1cc(c[nH]1)CO,3.0255,72.29,-0.1964,0.0426,0.239,0.142888,30.177,-363.899911,-363.891603,-363.890659,-363.933005,8
4902,Cc1cc(co1)CO,1.8113,67.96,-0.2135,0.0207,0.2341,0.130408,28.751,-383.769645,-383.761659,-383.760715,-383.802326,8
4903,Cc1[nH]cc(n1)CO,1.9101,67.95,-0.2052,0.0405,0.2457,0.130989,29.208,-379.962759,-379.954425,-379.953481,-379.996438,8
4904,Cc1nc(co1)CO,0.4831,63.79,-0.2264,0.0145,0.241,0.11852,27.856,-399.833983,-399.825949,-399.825005,-399.867032,8
4905,CCc1cc([nH]c1)C,1.8527,79.85,-0.1901,0.0509,0.241,0.166025,31.706,-327.97887,-327.9702,-327.969256,-328.01243,8
4906,CCc1c[nH]c(n1)C,3.2485,75.49,-0.2066,0.0385,0.2452,0.154645,30.415,-344.044054,-344.035601,-344.034657,-344.077564,8
4907,CCc1cc([nH]c1)N,1.5995,75.7,-0.18,0.0574,0.2374,0.155169,31.422,-344.023244,-344.014712,-344.013767,-344.056526,8
4908,CCc1cc([nH]c1)O,0.9465,71.14,-0.1788,0.0647,0.2435,0.142528,30.766,-363.902024,-363.893722,-363.892777,-363.934853,8
4909,CCc1c[nH]c(n1)O,1.8119,66.51,-0.1979,0.0571,0.255,0.131711,28.954,-379.973818,-379.966032,-379.965088,-380.006081,8
4910,CCc1cc(oc1)C,0.6264,75.53,-0.2074,0.0274,0.2348,0.153656,30.201,-347.849746,-347.841429,-347.840485,-347.882872,8
4911,CCc1coc(n1)C,0.9482,70.83,-0.2269,0.015,0.2419,0.14212,29.073,-363.915417,-363.907234,-363.906289,-363.948596,8
4912,CCc1cc(oc1)N,1.5259,71.95,-0.1813,0.0431,0.2244,0.142706,30.205,-363.896122,-363.887946,-363.887002,-363.928865,8
4913,CCc1coc(n1)N,1.4871,67.12,-0.2023,0.0362,0.2385,0.131593,28.858,-379.966686,-379.958872,-379.957928,-379.99899,8
4914,CCc1coc(n1)O,2.4648,62.53,-0.22,0.0282,0.2482,0.119097,27.584,-399.841106,-399.833545,-399.832601,-399.873264,8
4915,Cc1cc(c[nH]1)NC,1.3999,76.89,-0.1658,0.0566,0.2224,0.154539,31.617,-344.016508,-344.007862,-344.006918,-344.049609,8
4916,Cc1[nH]cc(n1)NC,2.6,72.76,-0.1729,0.0434,0.2163,0.143224,30.273,-360.085305,-360.076851,-360.075907,-360.118671,8
4917,CNc1cc([nH]c1)N,0.834,72.78,-0.1598,0.0633,0.2231,0.143763,31.331,-360.060936,-360.052477,-360.051533,-360.093574,8
4918,CNc1cc([nH]c1)O,0.8689,67.97,-0.1616,0.071,0.2326,0.130996,30.745,-379.939887,-379.931549,-379.930605,-379.972288,8
4919,CNc1c[nH]c(n1)O,1.4134,63.95,-0.1704,0.0658,0.2362,0.120358,28.869,-396.015501,-396.007704,-396.00676,-396.047383,8
4920,Cc1cc(co1)NC,1.4593,72.67,-0.1834,0.0347,0.2182,0.142332,29.973,-363.888167,-363.879959,-363.879015,-363.92075,8
4921,Cc1nc(co1)NC,1.058,68.48,-0.1913,0.0198,0.2111,0.130853,28.857,-379.957566,-379.949439,-379.948495,-379.990362,8
4922,CNc1cc(oc1)N,1.156,68.91,-0.1688,0.0536,0.2224,0.131404,30.008,-379.935035,-379.926966,-379.926022,-379.967199,8
4923,CNc1coc(n1)N,0.4242,64.59,-0.1788,0.0445,0.2233,0.120349,28.676,-396.00919,-396.001437,-396.000492,-396.041039,8
4924,CNc1coc(n1)O,2.1537,60.05,-0.1902,0.0384,0.2286,0.107847,27.423,-415.884014,-415.876507,-415.875563,-415.915725,8
4925,Cc1cc(c[nH]1)OC,2.3925,72.66,-0.1822,0.0514,0.2337,0.142098,30.362,-363.891492,-363.883098,-363.882154,-363.9244,8
4926,Cc1[nH]cc(n1)OC,2.668,68.56,-0.1869,0.0353,0.2222,0.130806,28.937,-379.9601,-379.951836,-379.950892,-379.99376,8
4927,COc1cc([nH]c1)N,1.8206,68.58,-0.1736,0.0578,0.2314,0.131327,30.066,-379.93611,-379.92791,-379.926966,-379.968524,8
4928,COc1c[nH]c(n1)N,2.8024,64.64,-0.1744,0.0496,0.224,0.120157,28.775,-396.008312,-396.000349,-395.999405,-396.04073,8
4929,COc1cc([nH]c1)O,1.1249,63.87,-0.1745,0.0694,0.244,0.118574,29.474,-399.814989,-399.806916,-399.805971,-399.847159,8
4930,COc1c[nH]c(n1)O,1.4538,60.01,-0.1817,0.0561,0.2379,0.107862,27.59,-415.889463,-415.881836,-415.880891,-415.921614,8
4931,Cc1cc(co1)OC,0.4782,68.49,-0.2004,0.0288,0.2292,0.129952,28.647,-383.76212,-383.754183,-383.753239,-383.79449,8
4932,Cc1nc(co1)OC,0.8175,64.43,-0.2067,0.0099,0.2166,0.1184,27.531,-399.830274,-399.822323,-399.821379,-399.863329,8
4933,COc1cc(oc1)N,1.2038,64.82,-0.1794,0.0478,0.2272,0.119022,28.688,-399.809082,-399.801289,-399.800344,-399.841018,8
4934,COc1coc(n1)N,2.004,60.64,-0.1888,0.0345,0.2233,0.107817,27.417,-415.881679,-415.874057,-415.873113,-415.913909,8
4935,c1c(c[nH]c1N)CO,2.9092,68.21,-0.1853,0.0489,0.2342,0.132035,29.899,-379.944351,-379.936204,-379.93526,-379.977071,8
4936,c1c(coc1N)CO,3.0367,64.42,-0.1872,0.0362,0.2234,0.119483,28.748,-399.816144,-399.808325,-399.807381,-399.848369,8
4937,c1c(nc(o1)N)CO,1.1072,60.05,-0.2021,0.0359,0.238,0.107961,27.658,-415.885142,-415.877448,-415.876504,-415.917441,8
4938,[NH3+]CC1=COC([O-])=C1,4.8029,63.43,-0.2389,-0.0104,0.2285,0.119639,27.286,-399.834967,-399.827502,-399.826558,-399.867066,8
4939,[NH3+]CC1=COC([O-])=N1,6.092,59.91,-0.2128,0.0198,0.2326,0.109116,26.569,-415.904759,-415.897533,-415.896589,-415.936502,8
4940,c1c(c[nH]c1O)CO,2.5223,63.66,-0.1853,0.0551,0.2404,0.119425,29.205,-399.822946,-399.815035,-399.814091,-399.855205,8
4941,c1c(nc([nH]1)O)CO,0.5994,59.41,-0.1973,0.0575,0.2548,0.108088,27.738,-415.89285,-415.885154,-415.88421,-415.925383,8
4942,CCn1ccc(c1)C,1.8906,79.46,-0.1953,0.0503,0.2456,0.165985,31.12,-327.972209,-327.96369,-327.962745,-328.005688,8
4943,CCn1ccc(c1)N,1.7676,76.01,-0.1712,0.0529,0.2241,0.155037,31.074,-344.015602,-344.007213,-344.006269,-344.04884,8
4944,CCn1ccc(c1)O,1.7889,71.49,-0.1831,0.0478,0.2309,0.142486,30.121,-363.893633,-363.885461,-363.884517,-363.926668,8
4945,CCn1cc(nc1)C,3.6815,74.97,-0.2109,0.0377,0.2486,0.154797,29.76,-344.034985,-344.026692,-344.025747,-344.068267,8
4946,CCn1cc(nc1)N,3.2315,71.64,-0.1812,0.0395,0.2206,0.144116,29.573,-360.082389,-360.074344,-360.0734,-360.115083,8
4947,CCn1cc(nc1)O,3.1944,67.16,-0.1959,0.0328,0.2287,0.131912,28.254,-379.963487,-379.95582,-379.954876,-379.995848,8
4948,N=C1NC=CNC1=O,6.2082,65.51,-0.2008,-0.0239,0.1768,0.098253,25.244,-394.826906,-394.820317,-394.819373,-394.857663,8
4949,N=C1NC=COC1=N,3.7939,65.06,-0.2089,-0.0339,0.175,0.098021,24.933,-394.802006,-394.79545,-394.794506,-394.832826,8
4950,N=C1NC=COC1=O,4.5182,60.3,-0.2207,-0.0498,0.1709,0.085862,23.908,-414.702156,-414.695793,-414.694848,-414.732776,8
4951,N=C1OC=CNC1=O,5.3296,60.54,-0.2245,-0.0438,0.1806,0.085463,24.002,-414.695819,-414.689393,-414.688449,-414.726643,8
4952,N=C1OC=COC1=N,4.2052,60.63,-0.2366,-0.0485,0.1881,0.08469,23.781,-414.660585,-414.654118,-414.653174,-414.691893,8
4953,N=C1OC=COC1=O,4.9029,55.69,-0.2495,-0.0651,0.1844,0.072573,22.835,-434.560574,-434.554294,-434.55335,-434.591514,8
4954,c1c[nH]c(=O)c(=O)[nH]1,6.4444,60.22,-0.2168,-0.0372,0.1796,0.086425,23.951,-414.732511,-414.726184,-414.72524,-414.763037,8
4955,c1coc(=O)c(=O)[nH]1,6.1168,55.61,-0.2392,-0.0595,0.1796,0.073325,23.026,-434.595758,-434.589516,-434.588571,-434.626381,8
4956,c1coc(=O)c(=O)o1,4.982,50.81,-0.2657,-0.0822,0.1836,0.060379,21.948,-454.458688,-454.452566,-454.451622,-454.489415,8
4957,Cc1ccccc1C,0.5519,81.87,-0.2301,0.0071,0.2372,0.155304,29.116,-310.751165,-310.743605,-310.742661,-310.782636,8
4958,Cc1ccccc1N,1.6624,79.32,-0.1966,0.0129,0.2095,0.14457,28.96,-326.802543,-326.795242,-326.794297,-326.833506,8
4959,Cc1ccccc1O,1.5832,74.53,-0.2143,0.0056,0.22,0.131985,27.851,-346.681057,-346.673905,-346.672961,-346.71202,8
4960,Cc1cccnc1C,2.0205,77.75,-0.2414,-0.0122,0.2292,0.143633,28.087,-326.801926,-326.794486,-326.793542,-326.833394,8
4961,Cc1cccnc1N,2.061,75.39,-0.2079,-0.0057,0.2022,0.133242,27.728,-342.860405,-342.853315,-342.85237,-342.89126,8
4962,Cc1cccnc1O,0.9766,70.71,-0.2271,-0.0146,0.2125,0.121061,26.183,-362.743721,-362.736874,-362.73593,-362.774607,8
4963,Cc1ccncc1C,2.757,77.28,-0.2452,-0.015,0.2302,0.143862,27.97,-326.800565,-326.793142,-326.792198,-326.831991,8
4964,Cc1ccncc1N,3.3497,74.94,-0.2099,-0.0086,0.2013,0.133054,27.815,-342.851162,-342.843984,-342.84304,-342.882121,8
4965,Cc1ccncc1O,3.8062,70.21,-0.2288,-0.0164,0.2124,0.120382,26.763,-362.728149,-362.721085,-362.720141,-362.759169,8
4966,Cc1cnccc1O,2.9639,69.97,-0.2445,-0.0042,0.2403,0.120753,26.502,-362.73184,-362.724907,-362.723962,-362.762684,8
4967,Cc1cncnc1C,2.864,72.78,-0.2437,-0.03,0.2137,0.132017,27.088,-342.854269,-342.846917,-342.845973,-342.885751,8
4968,Cc1cncnc1N,3.8083,70.3,-0.2317,-0.0141,0.2176,0.12169,26.808,-358.91598,-358.908955,-358.908011,-358.946833,8
4969,Cc1cncnc1O,1.8012,65.84,-0.2546,-0.0256,0.229,0.109614,25.032,-378.797227,-378.790516,-378.789572,-378.828069,8
4970,Cc1c(cccn1)N,2.9658,75.58,-0.2077,-0.0079,0.1998,0.132857,27.952,-342.852941,-342.845777,-342.844833,-342.883852,8
4971,Cc1c(cccn1)O,1.2072,70.72,-0.2271,-0.0158,0.2113,0.120302,26.785,-362.731014,-362.724002,-362.723058,-362.761956,8
4972,Cc1c(nccn1)C,0.8383,74.02,-0.2399,-0.0377,0.2022,0.13163,27.219,-342.84953,-342.842185,-342.84124,-342.881018,8
4973,Cc1c(nccn1)N,2.0492,72.0,-0.2189,-0.0295,0.1894,0.121162,26.93,-358.907908,-358.900913,-358.899969,-358.938745,8
4974,Cc1c(nccn1)O,0.9935,67.37,-0.2395,-0.0392,0.2003,0.108938,25.351,-378.789631,-378.782876,-378.781932,-378.820541,8
4975,Cc1c(cncn1)N,3.8234,70.83,-0.223,-0.0262,0.1969,0.12117,26.961,-358.904524,-358.897435,-358.896491,-358.935483,8
4976,Cc1c(cncn1)O,3.1422,66.02,-0.2451,-0.0348,0.2103,0.108531,25.839,-378.780993,-378.774024,-378.77308,-378.812056,8
4977,c1ccc(c(c1)N)N,1.33,76.24,-0.1861,0.0194,0.2056,0.134292,28.141,-342.853086,-342.84613,-342.845186,-342.883658,8
4978,c1ccc(c(c1)N)O,1.3825,72.08,-0.1888,0.015,0.2038,0.121239,27.764,-362.731421,-362.724498,-362.723554,-362.761949,8
4979,c1cc(c(nc1)O)N,1.825,68.38,-0.1993,-0.006,0.1932,0.110253,26.156,-378.793199,-378.786618,-378.785674,-378.823518,8
4980,c1cncc(c1O)N,3.2207,67.82,-0.2044,0.0001,0.2044,0.109917,26.453,-378.781043,-378.774316,-378.773372,-378.811485,8
4981,c1c(c(ncn1)N)N,3.7846,67.71,-0.2135,-0.0122,0.2013,0.111369,25.901,-374.964295,-374.95766,-374.956716,-374.994716,8
4982,c1c(c(ncn1)O)N,2.8143,63.73,-0.2164,-0.019,0.1974,0.098705,25.035,-394.845652,-394.83919,-394.838245,-394.87596,8
4983,c1cc(c(nc1)N)O,2.659,68.53,-0.1977,-0.0034,0.1944,0.109812,26.595,-378.787816,-378.781104,-378.78016,-378.818217,8
4984,c1cnc(c(n1)N)N,1.9694,69.29,-0.2055,-0.0224,0.1831,0.111228,25.888,-374.964812,-374.95827,-374.957326,-374.995114,8
4985,c1cnc(c(n1)N)O,1.4474,64.98,-0.2097,-0.0259,0.1839,0.098427,25.242,-394.846901,-394.840471,-394.839527,-394.877136,8
4986,c1c(c(ncn1)N)O,3.4242,63.6,-0.2191,-0.0139,0.2053,0.098235,25.639,-394.842162,-394.835506,-394.834562,-394.872588,8
4987,c1ccc(c(c1)O)O,2.339,67.07,-0.2064,0.0084,0.2148,0.108805,26.49,-382.610925,-382.604211,-382.603267,-382.641387,8
4988,c1cc(c(nc1)O)O,0.333,63.29,-0.218,-0.0141,0.2039,0.097891,24.823,-398.671774,-398.66546,-398.664516,-398.701938,8
4989,c1cncc(c1O)O,2.4716,62.71,-0.2298,-0.0073,0.2225,0.097533,25.11,-398.660109,-398.653608,-398.652663,-398.69047,8
4990,c1c(c(ncn1)O)O,2.5582,58.75,-0.2388,-0.028,0.2108,0.086312,23.727,-414.722507,-414.716309,-414.715365,-414.752657,8
4991,c1cnc(c(n1)O)O,0.8211,60.41,-0.2288,-0.0367,0.1921,0.086313,23.475,-414.723374,-414.717311,-414.716367,-414.753449,8
4992,Cc1ccc[nH]c1=O,3.5541,71.79,-0.2104,-0.0311,0.1793,0.121203,26.268,-362.745493,-362.738602,-362.737658,-362.776445,8
4993,CC1=CC=COC1=N,2.7819,73.24,-0.2092,-0.0404,0.1687,0.120219,26.474,-362.704541,-362.697611,-362.696666,-362.73552,8
4994,Cc1cccoc1=O,4.0594,67.76,-0.2309,-0.0522,0.1787,0.107963,25.511,-382.608647,-382.60182,-382.600876,-382.639634,8
4995,Cc1cnc[nH]c1=O,1.6797,66.75,-0.2372,-0.0419,0.1953,0.109763,25.059,-378.800833,-378.794091,-378.793146,-378.831733,8
4996,CC1=CN=COC1=N,0.7341,68.1,-0.2336,-0.0518,0.1818,0.108742,25.36,-378.762867,-378.756066,-378.755122,-378.793801,8
4997,Cc1cncoc1=O,2.139,62.71,-0.258,-0.0643,0.1936,0.096453,24.438,-398.665876,-398.659165,-398.658221,-398.696835,8
4998,Cc1c(=O)[nH]ccn1,3.2488,68.25,-0.2252,-0.0514,0.1738,0.109099,25.46,-378.78996,-378.783172,-378.782227,-378.820896,8
4999,CC1=NC=COC1=N,1.9896,69.26,-0.2276,-0.0607,0.1668,0.108137,25.639,-378.750221,-378.743378,-378.742434,-378.78126,8
5000,Cc1c(=O)occn1,2.4644,64.11,-0.2485,-0.0747,0.1738,0.095884,24.677,-398.651923,-398.64521,-398.644265,-398.682901,8
5001,c1cc(c(=O)[nH]c1)N,2.7325,69.86,-0.186,-0.0168,0.1692,0.110612,26.053,-378.79894,-378.792396,-378.791452,-378.829265,8
5002,NC1=CC=COC1=N,2.1276,71.38,-0.1862,-0.0258,0.1604,0.109508,26.35,-378.75845,-378.7518,-378.750856,-378.788921,8
5003,c1cc(c(=O)oc1)N,3.7982,65.96,-0.2019,-0.0387,0.1632,0.097349,25.304,-398.661372,-398.654875,-398.65393,-398.691758,8
5004,c1c(c(=O)[nH]cn1)N,0.9873,65.2,-0.2044,-0.0278,0.1766,0.099044,24.892,-394.852834,-394.846419,-394.845475,-394.883134,8
5005,NC1=CN=COC1=N,0.9676,66.6,-0.2044,-0.0372,0.1673,0.097945,25.262,-394.815508,-394.808981,-394.808037,-394.845946,8
5006,c1c(c(=O)ocn1)N,2.4461,61.27,-0.2203,-0.0509,0.1694,0.085716,24.271,-414.717329,-414.710935,-414.70999,-414.747709,8
5007,c1cnc(c(=O)[nH]1)N,1.5523,65.5,-0.1993,-0.0292,0.1701,0.098594,25.439,-394.853556,-394.84695,-394.846006,-394.884043,8
5008,NC1=NC=COC1=N,0.2631,66.49,-0.203,-0.0382,0.1647,0.097427,25.695,-394.815217,-394.808373,-394.807429,-394.846247,8
5009,c1coc(=O)c(n1)N,1.8458,61.38,-0.2175,-0.0525,0.165,0.085007,24.777,-414.716013,-414.709121,-414.708177,-414.748337,8
5010,OC1=CC=COC1=N,2.3233,66.13,-0.2047,-0.0372,0.1675,0.09755,24.402,-398.639359,-398.633147,-398.632202,-398.669543,8
5011,c1cc(c(=O)oc1)O,3.1518,60.7,-0.2232,-0.0515,0.1717,0.085441,23.357,-418.540676,-418.534616,-418.533672,-418.570786,8
5012,OC1=CN=CNC1=N,2.2132,65.76,-0.2044,-0.026,0.1784,0.098446,24.826,-394.813407,-394.807003,-394.806059,-394.843793,8
5013,OC1=CN=COC1=N,1.6849,61.64,-0.2236,-0.0466,0.177,0.08534,23.943,-414.682887,-414.67656,-414.675616,-414.713342,8
5014,c1c(c(=O)ocn1)O,3.3253,56.23,-0.2437,-0.0604,0.1833,0.073144,22.979,-434.585596,-434.57941,-434.578466,-434.615958,8
5015,OC1=NC=CNC1=N,2.1775,65.85,-0.1977,-0.0346,0.1631,0.098882,24.636,-394.825035,-394.818739,-394.817795,-394.855345,8
5016,OC1=NC=COC1=N,2.5034,61.95,-0.2218,-0.0528,0.169,0.085581,23.626,-414.685239,-414.679032,-414.678088,-414.715676,8
5017,c1coc(=O)c(n1)O,3.5762,56.73,-0.2405,-0.0677,0.1728,0.07339,22.663,-434.586369,-434.580327,-434.579383,-434.616654,8
5018,Cc1c[nH]ccc1=O,6.1442,71.07,-0.2124,-0.0085,0.2039,0.121081,26.717,-362.729868,-362.722843,-362.721899,-362.760903,8
5019,CC1=CNC=NC1=N,5.6235,72.26,-0.2059,-0.0127,0.1932,0.121708,26.599,-358.888898,-358.881887,-358.880943,-358.919945,8
5020,Cc1c[nH]cnc1=O,7.041,66.48,-0.2307,-0.0207,0.2101,0.109338,25.597,-378.786231,-378.77935,-378.778406,-378.817295,8
5021,Cc1coccc1=O,3.3831,66.15,-0.2357,-0.0342,0.2016,0.108364,25.413,-382.593438,-382.586627,-382.585683,-382.624406,8
5022,CC1=COC=NC1=N,2.8634,67.17,-0.2356,-0.0283,0.2072,0.109115,25.241,-378.756978,-378.750217,-378.749273,-378.787916,8
5023,Cc1cocnc1=O,4.5175,61.61,-0.253,-0.044,0.2089,0.096539,24.438,-398.652087,-398.645376,-398.644432,-398.68313,8
5024,c1c[nH]cc(c1=O)N,5.7604,69.26,-0.1885,-0.0073,0.1812,0.110468,26.371,-378.782073,-378.775416,-378.774471,-378.812486,8
5025,NC1=CNC=NC1=N,5.177,70.44,-0.1852,-0.0011,0.1841,0.110996,26.39,-374.941578,-374.934875,-374.933931,-374.972078,8
5026,c1c(c(=O)nc[nH]1)N,6.7756,64.74,-0.203,-0.0151,0.1879,0.098728,25.296,-394.839066,-394.832548,-394.831604,-394.869483,8
5027,c1cocc(c1=O)N,3.0784,64.32,-0.2118,-0.0332,0.1786,0.097674,25.128,-398.644524,-398.638058,-398.637113,-398.674896,8
5028,NC1=COC=NC1=N,2.6547,65.27,-0.2086,-0.0262,0.1824,0.098352,25.066,-394.808279,-394.801798,-394.800853,-394.838714,8
5029,c1c(c(=O)nco1)N,4.4578,59.82,-0.2245,-0.0423,0.1822,0.085867,24.188,-414.703439,-414.697066,-414.696121,-414.73386,8
5030,c1c[nH]cc(c1=O)O,7.3026,64.46,-0.203,-0.0105,0.1925,0.097594,25.533,-398.647694,-398.64109,-398.640146,-398.678207,8
5031,OC1=CNC=NC1=N,4.784,65.47,-0.2031,-0.014,0.1891,0.099037,24.341,-394.82476,-394.81853,-394.817586,-394.854934,8
5032,c1c(c(=O)nc[nH]1)O,6.2335,59.76,-0.2253,-0.0288,0.1965,0.086906,23.164,-414.720941,-414.714911,-414.713967,-414.751027,8
5033,[O-]C1=COC=CC1=[NH2+],4.8714,68.65,-0.1837,-0.0473,0.1364,0.097043,25.228,-398.628657,-398.622157,-398.621213,-398.659028,8
5034,c1cocc(c1=O)O,4.5514,59.66,-0.2328,-0.0369,0.1959,0.084937,24.083,-418.510779,-418.504439,-418.503495,-418.541193,8
5035,Cn1ccccc1=O,3.7931,71.19,-0.2114,-0.0337,0.1777,0.121153,25.822,-362.73548,-362.728605,-362.727661,-362.766598,8
5036,Cn1cccnc1=O,5.6132,66.91,-0.2335,-0.0535,0.18,0.109378,24.775,-378.786153,-378.77942,-378.778476,-378.817206,8
5037,Cn1ccncc1=O,4.0599,67.36,-0.2262,-0.0563,0.1698,0.109211,24.88,-378.777619,-378.770826,-378.769882,-378.808817,8
5038,Cn1cnccc1=O,2.2184,66.04,-0.2404,-0.044,0.1963,0.10979,24.634,-378.791576,-378.784883,-378.783939,-378.822499,8
5039,CN1C=NC=NC1=N,2.68,66.79,-0.2334,-0.0544,0.179,0.110597,24.464,-374.944527,-374.937897,-374.936953,-374.975358,8
5040,Cn1cncnc1=O,4.3772,61.44,-0.2666,-0.0641,0.2025,0.098047,23.626,-394.84548,-394.838905,-394.837961,-394.876397,8
5041,N=C1C=CC=NC=N1,2.6138,69.81,-0.2495,-0.0888,0.1607,0.098058,23.412,-357.652066,-357.645825,-357.644881,-357.682524,8
5042,N=C1C=CN=CC=N1,2.3072,71.06,-0.2438,-0.0947,0.1491,0.097735,23.494,-357.644244,-357.638002,-357.637058,-357.674729,8
5043,N=C1C=CN=CN=C1,1.1613,72.18,-0.2471,-0.0838,0.1632,0.097886,23.489,-357.645307,-357.639034,-357.63809,-357.675802,8
5044,N=C1C=NC=CC=N1,2.8058,70.5,-0.2471,-0.0792,0.1679,0.097886,23.431,-357.650615,-357.644394,-357.64345,-357.681,8
5045,N=C1C=NC=CN=C1,1.237,73.21,-0.2435,-0.0776,0.166,0.09764,23.535,-357.639733,-357.633436,-357.632492,-357.67034,8
5046,N=C1C=NC=NC=N1,1.0626,64.52,-0.2561,-0.089,0.1672,0.086283,22.483,-373.704038,-373.69793,-373.696986,-373.73431,8
5047,N=C1N=CC=CC=N1,5.0055,68.42,-0.2555,-0.091,0.1645,0.098006,23.278,-357.650966,-357.644848,-357.643904,-357.681153,8
5048,N=C1N=CC=NC=N1,3.4141,63.44,-0.2581,-0.1055,0.1525,0.086042,22.475,-373.696465,-373.690429,-373.689485,-373.726613,8
5049,c1cccc(=O)cc1,4.2873,76.51,-0.235,-0.0798,0.1552,0.110156,23.994,-345.450882,-345.444584,-345.44364,-345.481585,8
5050,c1ccc(=O)ncc1,4.8766,69.58,-0.2497,-0.083,0.1667,0.097571,23.376,-361.498603,-361.49242,-361.491476,-361.528972,8
5051,c1ccncc(=O)c1,3.8241,72.55,-0.2404,-0.089,0.1514,0.09751,23.456,-361.491298,-361.48496,-361.484016,-361.522295,8
5052,c1cc(=O)ccnc1,2.6457,71.39,-0.251,-0.0985,0.1525,0.097803,23.296,-361.492843,-361.486517,-361.485572,-361.523889,8
5053,c1cc(=O)ncnc1,4.2649,63.91,-0.2571,-0.0954,0.1618,0.085639,22.542,-377.546654,-377.540558,-377.539614,-377.576931,8
5054,c1cnccnc1=O,3.2899,65.13,-0.2586,-0.0994,0.1592,0.085289,22.648,-377.539248,-377.53314,-377.532196,-377.569564,8
5055,c1cncncc1=O,1.6683,66.82,-0.2527,-0.0948,0.1579,0.085405,22.731,-377.538467,-377.532265,-377.531321,-377.56895,8
5056,c1cncc(=O)nc1,3.6673,65.06,-0.2496,-0.0864,0.1633,0.085428,22.606,-377.544267,-377.538161,-377.537217,-377.574558,8
5057,c1cncc(=O)cn1,2.0977,68.47,-0.2527,-0.0951,0.1577,0.08512,22.788,-377.530447,-377.524196,-377.523252,-377.561162,8
5058,c1c(=O)ncncn1,2.6158,59.27,-0.2566,-0.0974,0.1592,0.073821,21.655,-393.596961,-393.590974,-393.59003,-393.627139,8
5059,c1ccnc(=O)nc1,5.6824,63.09,-0.2565,-0.0974,0.1591,0.085837,22.28,-377.551476,-377.545515,-377.54457,-377.581533,8
5060,c1cnc(=O)ncn1,4.5143,58.25,-0.2615,-0.1133,0.1481,0.073839,21.493,-393.595801,-393.589921,-393.588977,-393.625813,8
5061,Cc1c([nH]cc1N)C,1.733,76.23,-0.1686,0.0581,0.2267,0.153798,32.985,-344.027315,-344.018149,-344.017205,-344.061059,8
5062,Cc1c(occ1N)C,1.5514,71.98,-0.1855,0.037,0.2225,0.14177,31.253,-363.899495,-363.890877,-363.889933,-363.932416,8
5063,Cc1c([nH]cc1O)C,1.9823,71.97,-0.1776,0.0526,0.2301,0.1411,32.093,-363.905266,-363.896149,-363.895205,-363.939732,8
5064,Cc1c(c(c[nH]1)N)N,1.9686,72.5,-0.1707,0.0586,0.2294,0.143167,32.534,-360.070753,-360.061847,-360.060902,-360.103798,8
5065,Cc1c(c(co1)N)N,1.2843,68.69,-0.1824,0.0411,0.2236,0.131225,30.716,-379.943813,-379.935454,-379.93451,-379.976303,8
5066,Cc1c(c(c[nH]1)O)N,3.3265,68.17,-0.1765,0.0465,0.223,0.13127,30.954,-379.951166,-379.942805,-379.941861,-379.983556,8
5067,Cc1c(c[nH]c1N)N,1.0247,71.9,-0.1692,0.0618,0.231,0.143053,32.521,-360.072531,-360.063561,-360.062617,-360.105889,8
5068,Cc1c(c[nH]c1N)O,2.0956,67.68,-0.179,0.0558,0.2348,0.130384,31.639,-379.950418,-379.941571,-379.940627,-379.983798,8
5069,Cc1c(coc1N)N,1.6174,68.17,-0.1824,0.0394,0.2218,0.130847,30.963,-379.94572,-379.937202,-379.936258,-379.978614,8
5070,Cc1c(coc1N)O,1.6526,64.08,-0.1921,0.0325,0.2246,0.118121,30.057,-399.822512,-399.814089,-399.813145,-399.855448,8
5071,Cc1c(c(c[nH]1)N)O,2.8618,68.58,-0.1748,0.0472,0.222,0.131165,30.983,-379.950989,-379.942523,-379.941579,-379.983612,8
5072,Cc1c(c(c[nH]1)O)O,2.6253,64.37,-0.1821,0.0462,0.2283,0.118155,30.604,-399.82668,-399.818274,-399.81733,-399.859099,8
5073,Cc1c(c[nH]c1O)N,1.1408,67.68,-0.1629,0.0596,0.2225,0.130251,32.045,-379.950642,-379.941762,-379.940818,-379.983576,8
5074,Cc1c(c[nH]c1O)O,2.0232,63.51,-0.1695,0.0469,0.2164,0.117221,31.31,-399.828273,-399.81922,-399.818276,-399.86267,8
5075,Cc1c[nH]c(c1C)C,1.6198,79.76,-0.1859,0.0551,0.241,0.16482,32.973,-327.983749,-327.974555,-327.973611,-328.017576,8
5076,Cc1c[nH]c(c1N)C,1.2159,76.04,-0.1844,0.0552,0.2396,0.154062,32.586,-344.027033,-344.017998,-344.017054,-344.060503,8
5077,Cc1c[nH]c(c1O)C,1.4874,72.54,-0.1761,0.0535,0.2296,0.141062,32.117,-363.906355,-363.897187,-363.896243,-363.940436,8
5078,Cc1c[nH]c(c1C)N,0.928,75.29,-0.1877,0.0594,0.2471,0.153921,32.57,-344.029094,-344.01999,-344.019046,-344.06313,8
5079,Cc1c[nH]c(c1O)N,0.6467,67.9,-0.1784,0.0582,0.2366,0.130515,31.552,-379.950545,-379.941701,-379.940757,-379.983819,8
5080,Cc1c[nH]c(c1C)O,0.6786,71.26,-0.1739,0.0586,0.2325,0.14111,32.073,-363.90716,-363.898166,-363.897222,-363.940783,8
5081,Cc1c[nH]c(c1N)O,0.599,67.43,-0.1728,0.0683,0.2411,0.131393,30.879,-379.953215,-379.944968,-379.944024,-379.985305,8
5082,Cc1c[nH]c(c1O)O,1.1495,63.75,-0.173,0.0602,0.2332,0.118091,30.724,-399.827358,-399.818962,-399.818018,-399.859657,8
5083,Cc1coc(c1C)C,0.8637,75.4,-0.2022,0.0326,0.2347,0.152587,31.41,-347.855566,-347.846778,-347.845833,-347.888826,8
5084,Cc1coc(c1N)C,1.6215,72.26,-0.1845,0.0363,0.2209,0.141815,31.136,-363.899138,-363.890534,-363.88959,-363.931974,8
5085,Cc1coc(c1O)C,1.8049,68.47,-0.1931,0.0302,0.2233,0.128941,30.399,-383.776704,-383.768042,-383.767098,-383.809955,8
5086,Cc1coc(c1C)N,1.5625,71.88,-0.1768,0.0464,0.2232,0.141646,31.301,-363.901287,-363.892609,-363.891665,-363.934296,8
5087,Cc1coc(c1N)N,0.9712,68.29,-0.1845,0.0356,0.22,0.131404,30.508,-379.946842,-379.938667,-379.937723,-379.978865,8
5088,Cc1coc(c1O)N,0.8497,64.67,-0.1783,0.0411,0.2194,0.118259,30.07,-399.820741,-399.812437,-399.811493,-399.853124,8
5089,Cc1coc(c1N)O,0.5202,64.05,-0.1829,0.0368,0.2197,0.118414,29.9,-399.82175,-399.813529,-399.812585,-399.853992,8
5090,c1c(c(c([nH]1)N)O)O,2.0623,60.39,-0.1718,0.0488,0.2206,0.107538,30.172,-415.870266,-415.862132,-415.861188,-415.902155,8
5091,c1c(c(c([nH]1)O)N)O,3.1561,59.68,-0.1691,0.0439,0.2131,0.107805,30.025,-415.872998,-415.865024,-415.864079,-415.904643,8
5092,c1c(c(c([nH]1)N)O)N,1.9365,63.99,-0.1772,0.0515,0.2288,0.12054,30.437,-395.995393,-395.987162,-395.986218,-396.02765,8
5093,c1c(c(c([nH]1)O)N)N,1.5544,64.58,-0.1696,0.055,0.2246,0.119738,31.312,-395.99248,-395.983965,-395.98302,-396.025034,8
5094,c1c(c(c([nH]1)O)O)N,0.5588,60.03,-0.1651,0.059,0.2242,0.107183,30.617,-415.871388,-415.863026,-415.862081,-415.903602,8
5095,c1c(c(c(o1)N)N)N,0.2012,64.73,-0.1829,0.0408,0.2237,0.120729,30.149,-395.99136,-395.983369,-395.982425,-396.023125,8
5096,c1c(c(c(o1)N)O)N,1.4023,61.02,-0.1709,0.0495,0.2204,0.107713,29.769,-415.865553,-415.857563,-415.856618,-415.897339,8
5097,c1c(c(c(o1)O)N)N,0.8452,60.15,-0.1755,0.0497,0.2252,0.107748,29.736,-415.867613,-415.859558,-415.858614,-415.899554,8
5098,c1c(c(c([nH]1)O)O)O,1.8107,55.83,-0.1741,0.0445,0.2185,0.094885,29.418,-435.748028,-435.740073,-435.739129,-435.77971,8
5099,CN1C(=N)OC=C1C,3.5481,68.35,-0.1835,0.0369,0.2204,0.130382,29.168,-379.952276,-379.944101,-379.943157,-379.985291,8
5100,CN1C(=N)OC=C1O,3.9523,60.7,-0.1817,0.0433,0.225,0.106895,28.142,-415.872769,-415.864851,-415.863907,-415.905535,8
5101,Cc1c[nH]c(=O)n1C,3.7868,67.28,-0.1845,0.0461,0.2306,0.131122,29.338,-379.99001,-379.981892,-379.980948,-380.022261,8
5102,Cn1c(c[nH]c1=O)N,4.5593,63.65,-0.1743,0.058,0.2323,0.119996,29.326,-396.033605,-396.025455,-396.024511,-396.065899,8
5103,Cn1c(c[nH]c1=O)O,4.4805,59.51,-0.179,0.0521,0.2311,0.107184,28.641,-415.910643,-415.90251,-415.901566,-415.943133,8
5104,Cc1coc(=O)n1C,5.045,63.06,-0.2075,0.0298,0.2373,0.118837,27.735,-399.861763,-399.853993,-399.853049,-399.893854,8
5105,Cn1c(coc1=O)N,5.6733,59.58,-0.1964,0.0429,0.2393,0.107918,27.558,-415.905685,-415.89803,-415.897086,-415.937585,8
5106,Cc1ccc(n1C)C,2.0121,80.08,-0.1829,0.0494,0.2322,0.165408,31.869,-327.976309,-327.967534,-327.96659,-328.009566,8
5107,Cc1ccc(n1C)N,1.4756,76.14,-0.1765,0.0562,0.2327,0.154469,31.624,-344.02229,-344.013622,-344.012678,-344.055165,8
5108,Cc1ccc(n1C)O,1.0461,71.79,-0.1712,0.0636,0.2348,0.141658,31.034,-363.900932,-363.892266,-363.891322,-363.93413,8
5109,Cc1cnc(n1C)O,2.5525,67.1,-0.1925,0.0531,0.2456,0.131175,29.167,-379.971533,-379.963403,-379.962459,-380.004027,8
5110,Cn1c(ccc1N)N,1.4249,72.35,-0.1651,0.0632,0.2284,0.143525,31.402,-360.067058,-360.058404,-360.05746,-360.100169,8
5111,Cn1c(ccc1O)N,0.3023,67.87,-0.1708,0.0649,0.2357,0.130813,30.711,-379.945822,-379.937272,-379.936327,-379.979186,8
5112,Cn1c(cnc1O)N,2.1184,63.25,-0.1898,0.0553,0.245,0.120304,28.855,-396.015958,-396.007916,-396.006972,-396.048488,8
5113,Cn1c(ccc1O)O,0.3603,63.48,-0.1609,0.0699,0.2308,0.117948,30.225,-399.823163,-399.814583,-399.813639,-399.856735,8
5114,Cc1ncc(n1C)O,2.9614,67.37,-0.1898,0.0487,0.2385,0.130352,29.716,-379.962634,-379.954105,-379.953161,-379.996519,8
5115,Cn1c(cnc1O)O,1.8185,59.15,-0.1819,0.0616,0.2435,0.10751,28.251,-415.892539,-415.884545,-415.883601,-415.925405,8
5116,Cc1ccn(c1C)C,1.8963,79.78,-0.187,0.0538,0.2409,0.165026,32.115,-327.97487,-327.965809,-327.964864,-328.009102,8
5117,Cc1ccn(c1N)C,1.364,76.15,-0.1845,0.0543,0.2388,0.15417,31.846,-344.021026,-344.01209,-344.011146,-344.054826,8
5118,Cc1ccn(c1O)C,0.9997,71.99,-0.1746,0.0591,0.2337,0.141357,31.237,-363.898963,-363.890061,-363.889116,-363.932788,8
5119,Cc1c(ccn1C)N,1.5282,76.16,-0.1724,0.0528,0.2252,0.15419,31.902,-344.018419,-344.009508,-344.008564,-344.051963,8
5120,Cn1ccc(c1O)N,0.3327,67.95,-0.1728,0.0609,0.2337,0.131537,30.078,-379.945056,-379.93687,-379.935926,-379.977567,8
5121,Cc1c(ccn1C)O,1.5699,72.14,-0.1756,0.0515,0.2271,0.141495,31.174,-363.897709,-363.888925,-363.88798,-363.931155,8
5122,Cn1ccc(c1N)O,0.4295,68.24,-0.1757,0.0517,0.2274,0.130842,30.763,-379.942715,-379.934129,-379.933185,-379.975782,8
5123,Cn1ccc(c1O)O,1.251,64.02,-0.1719,0.0568,0.2287,0.118208,29.949,-399.819234,-399.810911,-399.809967,-399.851941,8
5124,Cc1c(n(cn1)C)C,3.7207,75.35,-0.2027,0.0408,0.2435,0.153966,30.752,-344.038598,-344.029862,-344.028918,-344.071997,8
5125,Cc1c(n(cn1)C)O,2.879,67.78,-0.1906,0.0488,0.2394,0.130176,29.82,-379.961004,-379.952305,-379.951361,-379.994995,8
5126,Cc1c(ncn1C)N,3.1999,71.94,-0.1792,0.0401,0.2193,0.143346,30.414,-360.085914,-360.07741,-360.076466,-360.118661,8
5127,Cn1cnc(c1O)N,1.7885,63.76,-0.1902,0.0471,0.2373,0.120312,28.725,-396.009657,-396.001617,-396.000673,-396.042375,8
5128,Cc1c(ncn1C)O,3.0628,67.85,-0.1878,0.0356,0.2234,0.131044,29.29,-379.967792,-379.95963,-379.958685,-380.000198,8
5129,Cn1cnc(c1N)O,2.1294,63.77,-0.1891,0.0373,0.2264,0.120189,28.947,-396.012252,-396.004104,-396.00316,-396.045141,8
5130,Cn1cnc(c1O)O,1.9829,60.04,-0.1769,0.042,0.2189,0.107035,28.684,-415.887085,-415.87886,-415.877916,-415.91984,8
5131,Cn1ccn(c1=O)C,3.2929,67.79,-0.187,0.0368,0.2238,0.131201,28.661,-379.981176,-379.973079,-379.972134,-380.013737,8
5132,C#CCc1ccc[nH]1,1.3725,72.75,-0.1993,0.0424,0.2416,0.119675,27.726,-325.52953,-325.52215,-325.521206,-325.561741,8
5133,C#CCc1ccco1,0.8466,68.98,-0.2215,0.0142,0.2357,0.107046,26.441,-345.396532,-345.389366,-345.388422,-345.428602,8
5134,C#CCc1cnc[nH]1,3.3267,68.25,-0.2206,0.0291,0.2498,0.108472,26.274,-341.588156,-341.580995,-341.580051,-341.620262,8
5135,C#CCc1cnco1,1.5673,64.52,-0.2454,-0.0018,0.2436,0.095829,25.086,-361.456505,-361.449534,-361.44859,-361.488438,8
5136,C#CCc1[nH]ccn1,3.0567,68.03,-0.2188,0.0338,0.2526,0.108259,26.399,-341.59178,-341.58458,-341.583635,-341.624388,8
5137,C#CCc1ncco1,1.2806,64.41,-0.2447,-0.0007,0.244,0.095668,25.199,-361.458164,-361.451175,-361.450231,-361.490223,8
5138,c1cc([nH]c1)CC#N,2.466,67.92,-0.2158,0.0227,0.2386,0.109366,25.664,-341.637234,-341.630196,-341.629252,-341.669419,8
5139,c1cc(oc1)CC#N,4.157,64.16,-0.2378,-0.0033,0.2345,0.09684,24.298,-361.504106,-361.497329,-361.496385,-361.535985,8
5140,c1c([nH]cn1)CC#N,2.0842,63.53,-0.2384,0.0097,0.2481,0.098103,24.249,-357.69495,-357.688121,-357.687177,-357.72706,8
5141,c1c(ocn1)CC#N,3.1356,59.77,-0.2631,-0.0191,0.244,0.085555,22.991,-377.562846,-377.556254,-377.55531,-377.594577,8
5142,c1cnc([nH]1)CC#N,1.2681,63.13,-0.2342,0.0155,0.2496,0.097919,24.32,-357.698499,-357.691634,-357.69069,-357.731445,8
5143,c1coc(n1)CC#N,3.585,59.7,-0.2612,-0.0189,0.2423,0.085402,23.092,-377.564435,-377.55783,-377.556886,-377.596274,8
5144,C#CCc1cc[nH]c1,1.8735,71.97,-0.2042,0.0461,0.2503,0.119472,28.032,-325.527559,-325.520091,-325.519147,-325.559861,8
5145,C#CCc1c[nH]cn1,3.281,67.76,-0.2222,0.0311,0.2533,0.10817,26.606,-341.589856,-341.582651,-341.581707,-341.621857,8
5146,C#CCc1ccoc1,0.4713,67.94,-0.2261,0.0165,0.2425,0.107129,26.464,-345.39392,-345.386751,-345.385806,-345.426103,8
5147,C#CCc1cocn1,0.961,63.44,-0.2452,0.0017,0.2469,0.09571,25.207,-361.457954,-361.451,-361.450056,-361.48972,8
5148,c1c[nH]cc1CC#N,5.4909,67.51,-0.2212,0.027,0.2483,0.109428,25.774,-341.63637,-341.629305,-341.628361,-341.668771,8
5149,c1c(nc[nH]1)CC#N,4.3145,62.85,-0.238,0.0169,0.255,0.098,24.398,-357.698849,-357.692033,-357.691089,-357.730745,8
5150,c1cocc1CC#N,3.5286,63.12,-0.2412,0.0009,0.2421,0.096921,24.317,-361.502015,-361.49523,-361.494286,-361.534033,8
5151,c1c(nco1)CC#N,2.7651,58.63,-0.2619,-0.0129,0.249,0.085446,23.085,-377.565209,-377.558622,-377.557677,-377.596865,8
5152,C#CCn1cccc1,1.6363,72.64,-0.2053,0.0273,0.2326,0.119384,27.317,-325.517427,-325.51007,-325.509126,-325.550064,8
5153,C#CCn1ccnc1,3.6146,68.12,-0.2259,0.0184,0.2443,0.108271,25.858,-341.57657,-341.569438,-341.568493,-341.609035,8
5154,c1ccn(c1)CC#N,3.2316,67.91,-0.2207,0.0069,0.2276,0.109062,25.277,-341.622653,-341.615678,-341.614734,-341.65489,8
5155,c1cn(cn1)CC#N,3.3754,63.45,-0.2418,-0.0035,0.2383,0.097818,23.892,-357.680373,-357.673588,-357.672644,-357.712649,8
5156,c1cc(oc1)NC=N,2.337,65.51,-0.2211,0.0155,0.2366,0.108586,25.764,-378.742724,-378.735524,-378.73458,-378.775642,8
5157,c1c(ocn1)NC=N,3.6676,61.3,-0.2378,-0.0004,0.2375,0.097294,24.529,-394.802469,-394.795422,-394.794478,-394.834933,8
5158,c1coc(n1)NC=N,3.5362,64.51,-0.213,-0.0022,0.2108,0.097477,24.542,-394.805018,-394.798165,-394.797221,-394.836808,8
5159,N=COC1=CC=CN1,2.3335,67.39,-0.2043,0.0102,0.2145,0.108604,25.917,-378.746816,-378.739725,-378.738781,-378.778738,8
5160,N=COC1=CC=CO1,2.997,63.53,-0.2204,0.0022,0.2226,0.095972,24.489,-398.6149,-398.608018,-398.607074,-398.646971,8
5161,N=COC1=CN=CN1,2.197,63.06,-0.2239,0.0008,0.2247,0.097342,24.443,-394.80354,-394.79669,-394.795746,-394.835335,8
5162,N=COC1=CN=CO1,2.665,59.08,-0.2431,-0.0102,0.2329,0.084608,23.172,-414.672367,-414.665657,-414.664713,-414.704451,8
5163,N=COC1=NC=CN1,2.2057,63.12,-0.2182,0.0049,0.223,0.097445,24.561,-394.813323,-394.806423,-394.805479,-394.845195,8
5164,N=COC1=NC=CO1,2.4095,59.19,-0.2391,-0.0111,0.228,0.084916,23.112,-414.680455,-414.673808,-414.672864,-414.712247,8
5165,c1cc([nH]c1)CC=O,0.9021,69.81,-0.2069,-0.0295,0.1775,0.119752,26.488,-362.70942,-362.702017,-362.701072,-362.74254,8
5166,c1cc(oc1)CC=O,2.5002,65.27,-0.2238,-0.0281,0.1957,0.106848,25.332,-382.57717,-382.569956,-382.569011,-382.610145,8
5167,c1c([nH]cn1)CC=O,3.4522,63.85,-0.2188,-0.0425,0.1762,0.108528,24.825,-378.770645,-378.763688,-378.762744,-378.802769,8
5168,c1c(ocn1)CC=O,1.8919,60.75,-0.244,-0.0376,0.2064,0.095566,24.038,-398.636505,-398.62948,-398.628536,-398.669244,8
5169,c1cnc([nH]1)CC=O,1.7797,63.78,-0.2179,-0.0413,0.1766,0.108417,24.894,-378.774228,-378.767257,-378.766313,-378.806777,8
5170,c1coc(n1)CC=O,2.2108,60.71,-0.247,-0.0363,0.2106,0.095514,24.057,-398.638394,-398.631367,-398.630423,-398.671434,8
5171,c1cc([nH]c1)NC=O,5.0817,68.14,-0.1898,0.0074,0.1972,0.108947,26.359,-378.77639,-378.769163,-378.768218,-378.808614,8
5172,c1cc(oc1)NC=O,2.8904,63.98,-0.2061,-0.0074,0.1987,0.096818,24.502,-398.650032,-398.643327,-398.642383,-398.68135,8
5173,c1c([nH]cn1)NC=O,6.6073,63.22,-0.2079,-0.0026,0.2053,0.097672,24.896,-394.833774,-394.826818,-394.825873,-394.865689,8
5174,c1c(ocn1)NC=O,3.6551,57.03,-0.253,-0.0111,0.2419,0.085155,23.204,-414.703548,-414.6968,-414.695856,-414.736104,8
5175,c1cnc([nH]1)NC=O,0.8095,63.24,-0.2113,-0.0119,0.1994,0.098712,23.909,-394.851444,-394.845,-394.844055,-394.882226,8
5176,c1coc(n1)NC=O,4.4455,59.69,-0.2301,-0.0184,0.2117,0.085214,23.309,-414.706177,-414.699556,-414.698612,-414.737869,8
5177,c1cc([nH]c1)OC=O,3.2759,62.07,-0.2164,-0.0081,0.2083,0.096318,24.894,-398.649298,-398.642393,-398.641449,-398.681011,8
5178,c1cc(oc1)OC=O,3.6474,57.93,-0.2348,-0.0143,0.2206,0.083633,23.451,-418.51665,-418.509908,-418.508964,-418.548982,8
5179,c1c([nH]cn1)OC=O,2.8525,57.89,-0.2377,-0.0179,0.2198,0.085025,23.44,-414.705457,-414.698786,-414.697842,-414.737051,8
5180,c1c(ocn1)OC=O,1.7897,54.0,-0.2596,-0.0284,0.2312,0.07241,22.089,-434.573876,-434.567407,-434.566463,-434.605587,8
5181,c1cnc([nH]1)OC=O,4.1565,58.08,-0.23,-0.0153,0.2147,0.084993,23.621,-414.71371,-414.706937,-414.705993,-414.745694,8
5182,c1coc(n1)OC=O,3.5116,54.18,-0.2518,-0.031,0.2208,0.07244,22.209,-434.580143,-434.573624,-434.57268,-434.611947,8
5183,c1c(nc[nH]1)NC=N,0.8967,67.07,-0.1912,0.0266,0.2178,0.110724,25.593,-374.944808,-374.937976,-374.937032,-374.975964,8
5184,c1cocc1NC=N,3.3107,66.52,-0.1988,0.0163,0.2151,0.109305,25.742,-378.74518,-378.738302,-378.737357,-378.77643,8
5185,c1c(nco1)NC=N,1.7626,62.35,-0.2107,0.0033,0.214,0.098141,24.255,-394.812716,-394.806114,-394.805169,-394.843746,8
5186,N=COC1=CNC=C1,4.9613,66.83,-0.213,0.0228,0.2359,0.108644,25.96,-378.744367,-378.737269,-378.736325,-378.776342,8
5187,N=COC1=CNC=N1,4.9598,63.68,-0.215,0.0157,0.2307,0.097523,24.513,-394.810379,-394.803457,-394.802513,-394.84278,8
5188,N=COC1=COC=C1,2.5689,62.66,-0.2304,0.0021,0.2325,0.096196,24.414,-398.609762,-398.602988,-398.602044,-398.641435,8
5189,N=COC1=COC=N1,2.681,59.45,-0.2357,-0.0124,0.2233,0.084929,23.164,-414.676084,-414.669399,-414.668455,-414.708249,8
5190,c1c[nH]cc1CC=O,3.7926,68.67,-0.2115,-0.0109,0.2007,0.119557,26.694,-362.707475,-362.700008,-362.699063,-362.740998,8
5191,c1c(nc[nH]1)CC=O,4.9465,64.2,-0.2243,-0.0134,0.2109,0.108232,25.352,-378.769235,-378.762027,-378.761083,-378.802114,8
5192,c1cocc1CC=O,2.4894,63.96,-0.2296,-0.0233,0.2063,0.106934,25.328,-382.573508,-382.566287,-382.565343,-382.606586,8
5193,c1c(nco1)CC=O,2.6706,59.8,-0.2427,-0.0258,0.217,0.095672,24.05,-398.636582,-398.6296,-398.628656,-398.669203,8
5194,c1c[nH]cc1NC=O,3.0214,66.47,-0.1958,0.0191,0.2149,0.109626,25.902,-378.781246,-378.77433,-378.773386,-378.812574,8
5195,c1c(nc[nH]1)NC=O,2.5392,62.23,-0.2084,0.0107,0.2192,0.098458,24.302,-394.846966,-394.840358,-394.839414,-394.878032,8
5196,c1cocc1NC=O,3.9072,61.79,-0.215,0.0005,0.2155,0.097057,24.439,-398.647092,-398.640449,-398.639505,-398.678263,8
5197,c1c(nco1)NC=O,2.1054,57.62,-0.2291,-0.0112,0.2179,0.085822,23.01,-414.713562,-414.707165,-414.706221,-414.744531,8
5198,c1c[nH]cc1OC=O,5.5795,61.4,-0.2224,0.0046,0.227,0.096396,24.892,-398.647816,-398.640869,-398.639925,-398.679885,8
5199,c1c(nc[nH]1)OC=O,6.491,58.1,-0.2314,0.0035,0.2349,0.085218,23.487,-414.712185,-414.705512,-414.704568,-414.743792,8
5200,c1cocc1OC=O,3.2382,57.51,-0.2434,-0.0083,0.2351,0.083865,23.417,-418.51239,-418.505766,-418.504822,-418.54399,8
5201,c1c(nco1)OC=O,3.7903,54.09,-0.2526,-0.0202,0.2323,0.072552,22.196,-434.577111,-434.570621,-434.569677,-434.608798,8
5202,c1ccn(c1)CC=O,1.2003,68.46,-0.2151,-0.0393,0.1758,0.118967,26.343,-362.698593,-362.691162,-362.690217,-362.732147,8
5203,c1cn(cn1)CC=O,1.483,63.79,-0.2354,-0.0489,0.1865,0.107872,24.912,-378.756861,-378.74969,-378.748745,-378.789737,8
5204,CC#Cc1ccc[nH]1,1.8027,83.88,-0.1908,0.0092,0.2,0.119888,27.834,-325.548693,-325.540835,-325.539891,-325.583067,8
5205,CC#Cc1ccco1,0.6215,80.08,-0.2057,-0.0113,0.1944,0.107193,26.457,-345.414833,-345.407236,-345.406292,-345.448811,8
5206,CC#Cc1cnc[nH]1,3.7862,78.61,-0.2083,-0.0028,0.2055,0.108607,26.431,-341.607063,-341.599433,-341.598489,-341.640949,8
5207,CC#Cc1cnco1,2.4298,74.94,-0.2243,-0.0248,0.1995,0.09593,25.14,-361.474696,-361.467289,-361.466345,-361.508578,8
5208,CC#Cc1[nH]ccn1,3.6418,78.95,-0.2091,-0.0057,0.2034,0.108444,26.481,-341.605306,-341.597692,-341.596748,-341.639199,8
5209,CC#Cc1ncco1,1.5331,75.02,-0.2273,-0.0281,0.1992,0.095766,25.207,-361.472352,-361.464961,-361.464017,-361.505971,8
5210,CC#Cc1cc[nH]c1,2.0201,81.09,-0.1948,0.0244,0.2192,0.119852,27.981,-325.546399,-325.538515,-325.537571,-325.580889,8
5211,CC#Cc1c[nH]cn1,3.4247,76.88,-0.2059,0.0135,0.2195,0.10841,26.587,-341.604162,-341.596527,-341.595582,-341.638008,8
5212,CC#Cc1ccoc1,0.8142,76.07,-0.2137,0.0006,0.2142,0.10729,26.551,-345.412567,-345.404944,-345.404,-345.446802,8
5213,CC#Cc1cocn1,1.4911,71.96,-0.2258,-0.0118,0.2139,0.095849,25.266,-361.471902,-361.464487,-361.463543,-361.505713,8
5214,c1cc(oc1)N=CN,2.5893,75.78,-0.1829,-0.0069,0.1759,0.108525,26.529,-378.758804,-378.751664,-378.75072,-378.790302,8
5215,c1c(ocn1)N=CN,4.8992,70.76,-0.1996,-0.018,0.1816,0.097228,25.282,-394.819238,-394.812243,-394.811298,-394.850668,8
5216,c1coc(n1)N=CN,2.9297,69.23,-0.2003,-0.0142,0.1861,0.096969,25.439,-394.823206,-394.815873,-394.814929,-394.855573,8
5217,CCN=c1[nH]cco1,3.0644,69.45,-0.1873,0.0307,0.218,0.130654,28.652,-379.939319,-379.931266,-379.930322,-379.973015,8
5218,CCN=c1occo1,3.0891,65.51,-0.216,0.0158,0.2318,0.118466,26.867,-399.809959,-399.802381,-399.801437,-399.84371,8
5219,CCCc1ccc[nH]1,1.8671,78.86,-0.1933,0.0489,0.2422,0.166931,30.514,-327.973997,-327.965737,-327.964793,-328.007476,8
5220,CCCc1ccco1,0.452,74.95,-0.2117,0.0237,0.2354,0.154526,29.037,-347.844401,-347.836471,-347.835527,-347.877396,8
5221,CCCc1cnc[nH]1,3.8224,74.33,-0.2138,0.0348,0.2486,0.155828,29.021,-344.033406,-344.025421,-344.024477,-344.06649,8
5222,CCCc1cnco1,2.1643,70.51,-0.2349,0.0071,0.242,0.143326,27.697,-363.905122,-363.897382,-363.896438,-363.938002,8
5223,CCCc1[nH]ccn1,3.3909,74.46,-0.2134,0.0366,0.25,0.155633,29.152,-344.035813,-344.02774,-344.026796,-344.069704,8
5224,CCCc1ncco1,1.4153,70.46,-0.2355,0.0088,0.2443,0.143201,27.799,-363.906862,-363.899089,-363.898145,-363.939958,8
5225,CCNc1ccc[nH]1,1.4988,75.59,-0.185,0.0539,0.2389,0.15568,29.927,-344.013649,-344.005538,-344.004594,-344.04695,8
5226,CCNc1ccco1,1.5185,72.84,-0.1784,0.0403,0.2187,0.142994,28.884,-363.886055,-363.878117,-363.877173,-363.919358,8
5227,CCNc1cnco1,3.1605,68.56,-0.1975,0.0214,0.2189,0.131822,27.478,-379.946224,-379.938511,-379.937566,-379.979304,8
5228,CCNc1ncco1,1.8374,68.06,-0.1988,0.0328,0.2317,0.131794,27.724,-379.955412,-379.947694,-379.946749,-379.988214,8
5229,CCOc1ccc[nH]1,1.4371,71.52,-0.1787,0.0635,0.2422,0.142953,29.253,-363.893269,-363.885314,-363.88437,-363.925972,8
5230,CCOc1ccco1,1.1222,68.24,-0.1916,0.0382,0.2298,0.130269,27.806,-383.762691,-383.754888,-383.753944,-383.796659,8
5231,CCOc1cnc[nH]1,3.4119,67.27,-0.1983,0.0462,0.2445,0.131826,27.698,-379.95146,-379.943779,-379.942835,-379.984002,8
5232,CCOc1cnco1,2.923,63.96,-0.2219,0.0119,0.2338,0.119096,26.324,-399.821575,-399.814019,-399.813075,-399.854881,8
5233,CCOc1[nH]ccn1,2.2496,67.24,-0.1992,0.0529,0.252,0.131814,27.808,-379.961042,-379.953334,-379.95239,-379.993683,8
5234,CCOc1ncco1,0.4631,63.39,-0.2204,0.0255,0.2458,0.119519,26.234,-399.831195,-399.823807,-399.822863,-399.8636,8
5235,CNCc1ncco1,2.0173,67.22,-0.2276,0.0039,0.2315,0.132041,26.923,-379.938469,-379.930857,-379.929913,-379.971262,8
5236,COCc1ccc[nH]1,1.9351,72.53,-0.1973,0.0423,0.2396,0.143297,28.522,-363.886498,-363.878591,-363.877647,-363.919459,8
5237,COCc1ccco1,1.1076,68.94,-0.2221,0.0117,0.2338,0.130582,27.201,-383.753154,-383.745448,-383.744504,-383.786134,8
5238,COCc1cnc[nH]1,4.6697,67.66,-0.2155,0.0327,0.2482,0.131659,27.314,-379.94127,-379.93338,-379.932436,-379.975351,8
5239,COCc1cnco1,2.9272,63.57,-0.2366,0.0056,0.2422,0.119125,26.027,-399.812752,-399.805102,-399.804158,-399.84613,8
5240,COCc1[nH]ccn1,3.2083,67.41,-0.2139,0.038,0.2519,0.131915,27.245,-379.948142,-379.940371,-379.939427,-379.9814,8
5241,COCc1ncco1,1.334,64.22,-0.2438,-0.0027,0.2411,0.119269,25.979,-399.813716,-399.806192,-399.805248,-399.846594,8
5242,c1cc([nH]c1)CCO,2.1097,71.22,-0.1969,0.0461,0.2431,0.143552,29.21,-363.894426,-363.886404,-363.885459,-363.927615,8
5243,c1cc(oc1)CCO,1.2833,67.33,-0.2155,0.0204,0.2359,0.131044,27.787,-383.764511,-383.756765,-383.755821,-383.797441,8
5244,c1c([nH]cn1)CCO,3.7292,66.79,-0.2176,0.0318,0.2494,0.132347,27.752,-379.953631,-379.945841,-379.944897,-379.986652,8
5245,c1c(ocn1)CCO,2.1594,62.98,-0.2389,0.0037,0.2426,0.119819,26.451,-399.824989,-399.817435,-399.816491,-399.857785,8
5246,c1cnc([nH]1)CCO,2.3247,66.96,-0.2177,0.0313,0.249,0.132451,27.782,-379.956679,-379.948927,-379.947983,-379.989978,8
5247,c1coc(n1)CCO,0.5629,62.66,-0.2386,0.0072,0.2458,0.119495,26.626,-399.826979,-399.819326,-399.818382,-399.860594,8
5248,CCCc1cc[nH]c1,1.7983,78.26,-0.1986,0.0515,0.2502,0.166915,30.605,-327.972005,-327.963744,-327.9628,-328.005394,8
5249,CCCc1c[nH]cn1,3.3263,74.31,-0.2158,0.0366,0.2524,0.15572,29.157,-344.034388,-344.026416,-344.025471,-344.067392,8
5250,CCCc1ccoc1,0.8359,73.82,-0.218,0.0241,0.2421,0.154544,29.069,-347.840014,-347.832062,-347.831118,-347.873096,8
5251,CCCc1cocn1,1.1964,69.87,-0.2386,0.0071,0.2456,0.143294,27.766,-363.903602,-363.895877,-363.894933,-363.936431,8
5252,CCNc1cc[nH]c1,1.3819,75.52,-0.17,0.0577,0.2277,0.155397,30.543,-344.012149,-344.003974,-344.00303,-344.044892,8
5253,CCNc1c[nH]cn1,2.7502,71.65,-0.1782,0.042,0.2202,0.144284,29.019,-360.078273,-360.07038,-360.069436,-360.110869,8
5254,CCNc1ccoc1,1.7774,71.19,-0.1891,0.0318,0.2208,0.143138,28.873,-363.881051,-363.873243,-363.872298,-363.913566,8
5255,CCNc1cocn1,1.7048,67.29,-0.1976,0.0143,0.2119,0.131864,27.601,-379.948023,-379.940386,-379.939442,-379.980505,8
5256,CCOc1cc[nH]c1,2.3019,71.38,-0.1876,0.0527,0.2402,0.14294,29.319,-363.889603,-363.881674,-363.88073,-363.922139,8
5257,CCOc1c[nH]cn1,2.452,67.83,-0.1935,0.034,0.2275,0.131737,27.798,-379.955625,-379.947916,-379.946972,-379.988379,8
5258,CCOc1ccoc1,1.1044,67.1,-0.2076,0.0261,0.2337,0.130695,27.603,-383.757531,-383.749977,-383.749033,-383.789834,8
5259,CCOc1cocn1,0.2756,63.63,-0.2146,0.0046,0.2191,0.119255,26.384,-399.823255,-399.815775,-399.81483,-399.856007,8
5260,COCc1cc[nH]c1,0.8289,71.41,-0.1986,0.0535,0.2521,0.142946,28.824,-363.883475,-363.875363,-363.874419,-363.91762,8
5261,COCc1c[nH]cn1,2.3765,67.24,-0.2162,0.0373,0.2534,0.131692,27.42,-379.945427,-379.937601,-379.936657,-379.978669,8
5262,COCc1ccoc1,1.7531,67.1,-0.2184,0.0251,0.2436,0.130541,27.326,-383.750924,-383.743148,-383.742204,-383.784081,8
5263,COCc1cocn1,1.0283,62.94,-0.2392,0.007,0.2463,0.119225,26.059,-399.813942,-399.80637,-399.805426,-399.846849,8
5264,c1c[nH]cc1CCO,2.5457,70.67,-0.2017,0.0484,0.2501,0.143562,29.297,-363.892741,-363.884709,-363.883765,-363.925918,8
5265,c1c(nc[nH]1)CCO,3.7095,66.7,-0.2197,0.0315,0.2512,0.132451,27.834,-379.955648,-379.947929,-379.946985,-379.988494,8
5266,c1cocc1CCO,1.4303,66.34,-0.2212,0.0207,0.2419,0.131123,27.787,-383.760391,-383.752646,-383.751702,-383.79335,8
5267,c1c(nco1)CCO,1.2868,62.39,-0.2413,0.0018,0.2431,0.119963,26.475,-399.824249,-399.816763,-399.815819,-399.856941,8
5268,CCCn1cccc1,2.1575,78.1,-0.1991,0.0476,0.2467,0.166881,29.966,-327.96747,-327.959323,-327.958379,-328.000865,8
5269,CCCn1ccnc1,4.1204,73.5,-0.2194,0.0341,0.2535,0.155792,28.518,-344.027131,-344.019219,-344.018275,-344.060359,8
5270,c1ccn(c1)CCO,1.9919,70.52,-0.2021,0.0444,0.2465,0.143449,28.704,-363.886813,-363.878886,-363.877942,-363.919929,8
5271,c1cn(cn1)CCO,3.7699,66.02,-0.2225,0.0307,0.2532,0.132256,27.302,-379.946277,-379.93855,-379.937606,-379.979293,8
5272,CC(=O)c1ccc[nH]1,1.9588,71.89,-0.2235,-0.0359,0.1876,0.120054,26.806,-362.733999,-362.726638,-362.725694,-362.766112,8
5273,CC(=O)c1ccco1,3.1333,67.58,-0.2407,-0.0498,0.1909,0.107109,25.769,-382.595043,-382.58786,-382.586916,-382.626942,8
5274,CC(=O)c1cnc[nH]1,0.2815,66.43,-0.2452,-0.0482,0.197,0.108685,25.5,-378.790436,-378.783244,-378.7823,-378.822493,8
5275,CC(=O)c1cnco1,2.8695,62.38,-0.261,-0.0631,0.1978,0.095718,24.542,-398.652504,-398.645484,-398.64454,-398.684332,8
5276,CC(=O)c1[nH]ccn1,2.1726,67.32,-0.24,-0.0497,0.1903,0.108528,25.585,-378.79148,-378.784294,-378.78335,-378.823574,8
5277,CC(=O)c1ncco1,2.6247,62.83,-0.2605,-0.066,0.1945,0.095573,24.619,-398.650504,-398.643459,-398.642515,-398.682446,8
5278,c1cc(oc1)C(=N)N,3.0068,67.47,-0.2216,-0.0255,0.1961,0.109256,26.308,-378.759692,-378.752728,-378.751784,-378.791345,8
5279,c1c(ocn1)C(=N)N,3.9111,63.33,-0.2341,-0.0326,0.2015,0.097747,25.153,-394.817698,-394.810904,-394.80996,-394.848945,8
5280,c1coc(n1)C(=N)N,1.8432,63.48,-0.2382,-0.0343,0.2039,0.097803,25.044,-394.818392,-394.811673,-394.810729,-394.84946,8
5281,c1cc([nH]c1)C(=O)N,4.4118,67.41,-0.2203,-0.017,0.2033,0.110032,26.182,-378.794101,-378.787223,-378.786279,-378.825238,8
5282,c1cc(oc1)C(=O)N,3.4754,62.77,-0.2366,-0.0286,0.208,0.096525,25.68,-398.665547,-398.658316,-398.657372,-398.697743,8
5283,c1c([nH]cn1)C(=O)N,5.3351,62.35,-0.24,-0.0282,0.2118,0.098597,24.899,-394.85065,-394.843931,-394.842986,-394.881789,8
5284,c1c(ocn1)C(=O)N,3.9271,58.02,-0.2596,-0.0424,0.2172,0.085248,24.407,-414.723191,-414.716218,-414.715274,-414.754885,8
5285,c1cnc([nH]1)C(=O)N,1.2751,62.34,-0.2357,-0.023,0.2127,0.098439,25.224,-394.864247,-394.857368,-394.856424,-394.895459,8
5286,c1coc(n1)C(=O)N,2.9105,58.1,-0.2592,-0.0439,0.2153,0.085378,24.29,-414.722584,-414.715771,-414.714827,-414.754008,8
5287,CC(=O)c1cc[nH]c1,5.1452,69.62,-0.2246,-0.0209,0.2037,0.119905,27.15,-362.726609,-362.719213,-362.718269,-362.758588,8
5288,CC(=O)c1c[nH]cn1,4.6217,65.41,-0.236,-0.0287,0.2072,0.108476,25.771,-378.787294,-378.78012,-378.779176,-378.819149,8
5289,CC(=O)c1ccoc1,2.4981,64.69,-0.2435,-0.0404,0.2031,0.107207,25.84,-382.59123,-382.584027,-382.583083,-382.623209,8
5290,CC(=O)c1cocn1,2.347,60.55,-0.2522,-0.0488,0.2034,0.095721,24.613,-398.652265,-398.645264,-398.64432,-398.68406,8
5291,c1c(nco1)C(=N)N,1.8054,61.61,-0.2286,-0.0173,0.2113,0.097902,25.104,-394.82056,-394.813821,-394.812877,-394.851659,8
5292,c1c[nH]cc1C(=O)N,5.2453,65.36,-0.221,-0.0004,0.2206,0.109831,26.576,-378.794343,-378.787331,-378.786386,-378.825747,8
5293,c1c(nc[nH]1)C(=O)N,4.2402,61.13,-0.2369,-0.0012,0.2357,0.098289,25.442,-394.860525,-394.853547,-394.852603,-394.891941,8
5294,c1cocc1C(=O)N,3.0276,60.58,-0.2399,-0.0209,0.219,0.097114,25.297,-398.659452,-398.652618,-398.651674,-398.690883,8
5295,c1c(nco1)C(=O)N,2.7114,56.61,-0.2529,-0.0254,0.2274,0.085618,24.212,-414.725688,-414.718937,-414.717992,-414.756946,8
5296,CC(=O)n1cccc1,2.4727,69.44,-0.2232,-0.031,0.1923,0.119911,26.48,-362.730084,-362.722988,-362.722044,-362.761523,8
5297,CC(=O)n1ccnc1,1.9881,64.33,-0.2439,-0.0463,0.1976,0.108485,25.229,-378.786426,-378.779468,-378.778524,-378.817872,8
5298,c1ccn(c1)C(=O)N,3.1167,65.31,-0.2205,-0.0104,0.21,0.109605,25.952,-378.794537,-378.787736,-378.786792,-378.825627,8
5299,c1cn(cn1)C(=O)N,3.0418,60.33,-0.2402,-0.0247,0.2155,0.098142,24.752,-394.851246,-394.844563,-394.843618,-394.882385,8
5300,CC(C)c1ccc[nH]1,1.8453,77.98,-0.1937,0.0489,0.2426,0.16663,31.092,-327.973794,-327.965596,-327.964652,-328.006682,8
5301,CC(C)c1ccco1,0.4422,74.22,-0.2121,0.0243,0.2365,0.154104,29.701,-347.844925,-347.836957,-347.836013,-347.877504,8
5302,CC(C)c1cnc[nH]1,3.7673,73.43,-0.2144,0.0348,0.2491,0.155468,29.628,-344.033316,-344.025359,-344.024415,-344.065932,8
5303,CC(C)c1cnco1,2.1004,69.81,-0.2352,0.0077,0.2429,0.142912,28.361,-363.90563,-363.897853,-363.896909,-363.938086,8
5304,CC(C)c1[nH]ccn1,3.3226,73.63,-0.214,0.0375,0.2515,0.155191,29.827,-344.036044,-344.02795,-344.027006,-344.069566,8
5305,CC(C)c1ncco1,1.2727,69.67,-0.2359,0.0089,0.2447,0.142711,28.479,-363.907633,-363.899821,-363.898877,-363.940497,8
5306,CC(O)C1=CC=CN1,0.7508,70.9,-0.2006,0.038,0.2386,0.143467,29.544,-363.901528,-363.893756,-363.892812,-363.933737,8
5307,CC(O)C1=CC=CO1,1.4923,66.82,-0.2224,0.0129,0.2353,0.130589,28.457,-383.768433,-383.760721,-383.759777,-383.800821,8
5308,CC(O)C1=CN=CN1,2.4292,66.28,-0.2218,0.0251,0.2468,0.132226,28.139,-379.960349,-379.952773,-379.951829,-379.992484,8
5309,CC(O)C1=CN=CO1,1.8274,62.48,-0.2455,-0.0031,0.2424,0.119345,27.124,-399.828219,-399.820703,-399.819759,-399.860484,8
5310,CC(O)C1=NC=CN1,4.1303,66.45,-0.2269,0.0244,0.2514,0.131898,28.24,-379.963234,-379.955616,-379.954672,-379.995676,8
5311,CC(O)C1=NC=CO1,2.6073,62.53,-0.2476,-0.0032,0.2444,0.119081,27.22,-399.832118,-399.824544,-399.823599,-399.864612,8
5312,CN(C)c1ccc[nH]1,1.7418,75.53,-0.1757,0.0543,0.23,0.154991,30.278,-344.005118,-343.997022,-343.996078,-344.03772,8
5313,CN(C)c1ccco1,1.2822,72.61,-0.177,0.0382,0.2152,0.142581,29.024,-363.87875,-363.870863,-363.869919,-363.91105,8
5314,CN(C)c1cnco1,3.0273,68.3,-0.194,0.0207,0.2147,0.131337,27.692,-379.939075,-379.931369,-379.930424,-379.971298,8
5315,CN(C)c1ncco1,1.8192,68.34,-0.193,0.0327,0.2257,0.131296,27.883,-379.947201,-379.939322,-379.938378,-379.979686,8
5316,CC(C)c1cc[nH]c1,1.7379,77.47,-0.1992,0.0515,0.2507,0.166638,31.163,-327.971751,-327.963568,-327.962624,-328.004584,8
5317,CC(C)c1c[nH]cn1,3.261,73.47,-0.2165,0.0366,0.2532,0.155329,29.776,-344.034746,-344.026805,-344.025861,-344.067254,8
5318,CC(C)c1ccoc1,0.8601,73.02,-0.2185,0.0244,0.2429,0.154232,29.645,-347.839941,-347.832055,-347.831111,-347.872444,8
5319,CC(C)c1cocn1,1.1935,69.03,-0.2391,0.0074,0.2465,0.142876,28.396,-363.904058,-363.896356,-363.895412,-363.936357,8
5320,CC(O)C1=CNC=C1,2.5887,70.27,-0.2046,0.0443,0.2489,0.143287,29.816,-363.897813,-363.889967,-363.889022,-363.930156,8
5321,CC(O)C1=CNC=N1,4.7112,66.26,-0.2275,0.0242,0.2517,0.132056,28.296,-379.961449,-379.953825,-379.95288,-379.993903,8
5322,CC(O)C1=COC=C1,1.5424,65.84,-0.2236,0.0178,0.2415,0.130772,28.355,-383.764862,-383.757279,-383.756334,-383.797051,8
5323,CC(O)C1=COC=N1,1.9596,61.94,-0.25,-0.0039,0.246,0.119516,27.019,-399.829091,-399.821672,-399.820728,-399.861284,8
5324,CN(C)c1cc[nH]c1,1.4141,75.43,-0.1681,0.0554,0.2235,0.154907,30.586,-344.002867,-343.994683,-343.993738,-344.035572,8
5325,CN(C)c1c[nH]cn1,2.8167,71.87,-0.1742,0.0403,0.2145,0.143699,29.194,-360.069657,-360.061719,-360.060775,-360.101874,8
5326,CN(C)c1ccoc1,1.498,71.08,-0.1863,0.0295,0.2158,0.142671,28.93,-363.871619,-363.863789,-363.862844,-363.903952,8
5327,CN(C)c1cocn1,1.4041,67.48,-0.1927,0.0126,0.2053,0.131321,27.753,-379.939265,-379.931572,-379.930627,-379.971373,8
5328,CC(C)n1cccc1,2.1702,77.42,-0.1983,0.0512,0.2495,0.166335,30.662,-327.969332,-327.961211,-327.960267,-328.002253,8
5329,CC(C)n1ccnc1,4.1238,72.69,-0.2176,0.0368,0.2544,0.155169,29.246,-344.028616,-344.020655,-344.019711,-344.062091,8
5330,Cc1cc2n(c1)CC2,1.859,77.62,-0.1915,0.0589,0.2505,0.143688,27.227,-326.734522,-326.727073,-326.726129,-326.767593,8
5331,Cc1cn2c(n1)CC2,3.3798,72.94,-0.2068,0.0468,0.2536,0.132359,26.027,-342.795786,-342.788605,-342.78766,-342.827983,8
5332,c1c(cn2c1CC2)N,1.8907,74.03,-0.1711,0.049,0.22,0.133141,26.964,-342.777931,-342.770931,-342.769987,-342.808912,8
5333,c1c(nc2n1CC2)N,2.8831,69.46,-0.1799,0.0361,0.216,0.121846,25.724,-358.843125,-358.836377,-358.835433,-358.873894,8
5334,c1c(cn2c1CC2)O,2.0333,69.31,-0.1819,0.0466,0.2284,0.120514,26.052,-362.655964,-362.649093,-362.648149,-362.686964,8
5335,c1c(nc2n1CC2)O,3.0015,64.77,-0.1938,0.0327,0.2266,0.10958,24.437,-378.723993,-378.717537,-378.716593,-378.754647,8
5336,C#Cc1ccccc1,0.6398,81.2,-0.2321,-0.029,0.203,0.109052,25.463,-308.307402,-308.300904,-308.29996,-308.337862,8
5337,C#Cc1ccncc1,1.9174,76.14,-0.2582,-0.0515,0.2067,0.097511,24.274,-324.353627,-324.34728,-324.346336,-324.384035,8
5338,C#Cc1cccnc1,1.9198,76.7,-0.2448,-0.0432,0.2017,0.097476,24.343,-324.3541,-324.347739,-324.346795,-324.38451,8
5339,C#Cc1cnccn1,0.0375,73.11,-0.2552,-0.0642,0.191,0.085425,23.373,-340.395789,-340.389547,-340.388602,-340.426168,8
5340,C#Cc1cncnc1,1.9572,71.83,-0.2558,-0.0556,0.2002,0.085725,23.381,-340.403477,-340.397205,-340.396261,-340.43388,8
5341,C#Cc1ccccn1,2.2261,76.94,-0.2443,-0.0432,0.2011,0.09735,24.334,-324.352265,-324.345922,-324.344978,-324.382658,8
5342,C#Cc1ncccn1,1.9999,72.22,-0.255,-0.0544,0.2006,0.085474,23.359,-340.399791,-340.393554,-340.39261,-340.430154,8
5343,C#Cc1cnccn1,0.0381,73.11,-0.2552,-0.0642,0.191,0.085425,23.373,-340.395788,-340.389546,-340.388602,-340.426167,8
5344,C#Cc1ccncn1,2.3272,71.58,-0.2597,-0.0652,0.1945,0.085689,23.273,-340.40165,-340.395413,-340.394468,-340.432031,8
5345,C#Cc1ncncn1,0.6692,66.65,-0.2764,-0.0779,0.1986,0.073895,22.307,-356.45202,-356.445871,-356.444927,-356.482395,8
5346,c1ccc(cc1)C#N,4.5511,74.09,-0.2674,-0.0519,0.2156,0.099,23.188,-324.413217,-324.407127,-324.406183,-324.443468,8
5347,c1cnccc1C#N,2.0541,69.26,-0.2788,-0.0756,0.2032,0.08726,22.146,-340.456824,-340.450851,-340.449907,-340.487041,8
5348,c1cc(cnc1)C#N,3.8666,69.67,-0.2792,-0.0668,0.2123,0.087293,22.163,-340.458164,-340.452186,-340.451241,-340.488381,8
5349,c1cnc(cn1)C#N,4.0331,65.94,-0.2787,-0.0885,0.1901,0.075094,21.312,-356.497715,-356.491833,-356.490889,-356.527901,8
5350,c1c(cncn1)C#N,1.9964,64.92,-0.2791,-0.0806,0.1986,0.07545,21.266,-356.505631,-356.499726,-356.498782,-356.535847,8
5351,c1ccnc(c1)C#N,5.6205,69.76,-0.2808,-0.0669,0.2139,0.087129,22.197,-340.456348,-340.450383,-340.449439,-340.486542,8
5352,c1cnc(nc1)C#N,6.1189,65.05,-0.2812,-0.0795,0.2016,0.075174,21.294,-356.501918,-356.496052,-356.495108,-356.532068,8
5353,c1cnc(cn1)C#N,4.0324,65.94,-0.2786,-0.0885,0.1901,0.075095,21.313,-356.497714,-356.491832,-356.490887,-356.5279,8
5354,c1cncnc1C#N,3.413,64.61,-0.2822,-0.0904,0.1918,0.075293,21.261,-356.502851,-356.496966,-356.496022,-356.533042,8
5355,c1ncnc(n1)C#N,3.5279,59.7,-0.304,-0.1045,0.1995,0.063413,20.368,-372.550957,-372.545154,-372.54421,-372.581123,8
5356,c1ccc(cc1)C=O,3.2146,73.64,-0.2541,-0.062,0.1921,0.10962,23.879,-345.487298,-345.480999,-345.480055,-345.517825,8
5357,c1cnccc1C=O,1.6094,68.36,-0.2654,-0.0831,0.1823,0.097846,22.879,-361.531106,-361.524893,-361.523949,-361.561669,8
5358,c1cc(cnc1)C=O,3.7729,68.88,-0.256,-0.0741,0.1819,0.097876,22.907,-361.532018,-361.525797,-361.524853,-361.562566,8
5359,c1cnc(cn1)C=O,2.7979,65.01,-0.2559,-0.0904,0.1655,0.085654,22.098,-377.569821,-377.563655,-377.56271,-377.600466,8
5360,c1c(cncn1)C=O,1.601,63.77,-0.269,-0.0872,0.1818,0.086076,22.017,-377.580268,-377.574108,-377.573164,-377.610836,8
5361,c1ccnc(c1)C=O,3.5652,68.89,-0.2556,-0.0727,0.1829,0.097906,22.894,-361.534362,-361.528189,-361.527244,-361.56483,8
5362,c1cnc(nc1)C=O,4.6347,63.96,-0.26,-0.0828,0.1772,0.085784,22.088,-377.577014,-377.570853,-377.569909,-377.607664,8
5363,c1cnc(cn1)C=O,2.7982,65.01,-0.2559,-0.0904,0.1655,0.085655,22.098,-377.56982,-377.563653,-377.562709,-377.600464,8
5364,c1cncnc1C=O,1.0809,63.31,-0.265,-0.0941,0.1709,0.086073,21.978,-377.581341,-377.57523,-377.574285,-377.611854,8
5365,c1ncnc(n1)C=O,2.3623,58.27,-0.2742,-0.1052,0.169,0.074031,21.18,-393.627037,-393.620922,-393.619978,-393.657763,8
5366,CN=C1C=CNC=N1,5.4188,75.53,-0.1994,-0.016,0.1835,0.120988,26.534,-358.874614,-358.867325,-358.86638,-358.906536,8
5367,CN=c1ccocc1,2.3222,74.22,-0.2135,-0.0243,0.1891,0.120221,26.055,-362.682031,-362.674995,-362.674051,-362.713455,8
5368,CN=c1ccocn1,2.475,70.47,-0.2281,-0.0277,0.2004,0.10849,25.103,-378.743227,-378.73629,-378.735346,-378.774697,8
5369,CN=C1N=CNC=N1,6.1921,70.7,-0.2195,-0.0347,0.1848,0.109027,25.523,-374.926722,-374.919523,-374.918579,-374.959006,8
5370,CN=c1ncocn1,3.3437,65.77,-0.2488,-0.0442,0.2045,0.096568,24.161,-394.797835,-394.790996,-394.790052,-394.829466,8
5371,CN=c1ccnc[nH]1,2.4987,73.65,-0.2109,-0.0358,0.175,0.1214,25.922,-358.879945,-358.87297,-358.872026,-358.911123,8
5372,CN=C1NC=NC=N1,2.3294,69.31,-0.2247,-0.0567,0.1679,0.109981,24.824,-374.938744,-374.931784,-374.93084,-374.970319,8
5373,CN=C1OC=CC=C1,2.7414,74.89,-0.2065,-0.0432,0.1633,0.119738,26.286,-362.691122,-362.683953,-362.683009,-362.722807,8
5374,CN=C1OC=CC=N1,4.2826,70.32,-0.227,-0.0642,0.1628,0.107638,25.436,-378.739088,-378.731973,-378.731029,-378.771029,8
5375,CN=C1OC=CN=C1,2.3612,70.52,-0.2257,-0.065,0.1607,0.107868,25.306,-378.734197,-378.727107,-378.726163,-378.766048,8
5376,CN=c1ccnco1,0.8092,69.63,-0.2304,-0.0542,0.1762,0.10815,25.215,-378.749129,-378.742016,-378.741072,-378.781174,8
5377,CN=C1OC=NC=N1,2.7971,64.78,-0.2531,-0.0753,0.1778,0.096121,24.374,-394.800153,-394.793066,-394.792122,-394.832727,8
5378,CCc1ccccc1,0.2938,81.44,-0.2365,0.0044,0.241,0.156336,27.987,-310.746321,-310.738992,-310.738048,-310.778386,8
5379,CCc1ccncc1,2.6002,76.77,-0.2485,-0.018,0.2304,0.144882,26.836,-326.794822,-326.78763,-326.786686,-326.826837,8
5380,CCc1cccnc1,2.3221,77.02,-0.2475,-0.0196,0.2279,0.144755,26.9,-326.794175,-326.786948,-326.786004,-326.826411,8
5381,CCc1cnccn1,0.6077,73.36,-0.2433,-0.0467,0.1966,0.13284,26.001,-342.841304,-342.83421,-342.833266,-342.873311,8
5382,CCc1cncnc1,2.7312,72.23,-0.2474,-0.0374,0.2099,0.133126,25.927,-342.844588,-342.837477,-342.836533,-342.876565,8
5383,CCc1ccccn1,1.6998,77.36,-0.2474,-0.0198,0.2276,0.144706,26.952,-326.796896,-326.789698,-326.788754,-326.828956,8
5384,CCc1ncccn1,1.5542,72.71,-0.2443,-0.0357,0.2086,0.132965,25.991,-342.848779,-342.841672,-342.840727,-342.880899,8
5385,CCc1cnccn1,0.6077,73.36,-0.2433,-0.0467,0.1966,0.13284,26.001,-342.841304,-342.83421,-342.833266,-342.873311,8
5386,CCc1ccncn1,2.3519,72.39,-0.248,-0.036,0.2119,0.133086,25.938,-342.848368,-342.841265,-342.840321,-342.880421,8
5387,CCc1ncncn1,0.8764,67.56,-0.2661,-0.0474,0.2187,0.121407,24.994,-358.902931,-358.895903,-358.894959,-358.935059,8
5388,CNc1ccccc1,1.7721,80.24,-0.1905,0.0108,0.2013,0.144989,27.973,-326.790318,-326.783071,-326.782127,-326.821626,8
5389,CNc1cccnc1,3.4201,76.15,-0.2027,-0.0115,0.1912,0.133448,26.868,-342.83746,-342.830341,-342.829397,-342.868732,8
5390,CNc1cnccn1,2.4235,72.88,-0.212,-0.0327,0.1793,0.121441,26.017,-358.892629,-358.885473,-358.884529,-358.924301,8
5391,CNc1cncnc1,4.1711,71.61,-0.2162,-0.0299,0.1862,0.12167,25.924,-358.888042,-358.880992,-358.880047,-358.919348,8
5392,CNc1ccccn1,1.8443,76.52,-0.2002,-0.0078,0.1924,0.13337,26.922,-342.848438,-342.841228,-342.840284,-342.879981,8
5393,CNc1ncccn1,0.369,72.06,-0.2139,-0.024,0.1899,0.121644,25.96,-358.907342,-358.900046,-358.899102,-358.939631,8
5394,CNc1cnccn1,2.4235,72.88,-0.212,-0.0327,0.1793,0.121441,26.017,-358.892629,-358.885473,-358.884529,-358.924301,8
5395,CNc1ccncn1,4.0116,71.3,-0.2246,-0.016,0.2086,0.121825,25.891,-358.904275,-358.897054,-358.89611,-358.936279,8
5396,CNc1ncncn1,2.8746,66.54,-0.2421,-0.033,0.2091,0.110397,24.745,-374.965826,-374.958664,-374.95772,-374.998449,8
5397,COc1ccccc1,1.2422,75.11,-0.2155,0.0034,0.219,0.132764,26.352,-346.664711,-346.657855,-346.656911,-346.695744,8
5398,COc1ccncc1,3.1499,70.4,-0.2447,-0.0071,0.2376,0.121382,25.165,-362.715048,-362.708343,-362.707399,-362.745988,8
5399,COc1cccnc1,1.7944,70.92,-0.2302,-0.0197,0.2105,0.121224,25.24,-362.711153,-362.704431,-362.703487,-362.742141,8
5400,COc1cnccn1,1.6581,67.31,-0.2413,-0.0421,0.1992,0.109364,24.305,-378.768081,-378.761409,-378.760465,-378.799085,8
5401,COc1cncnc1,3.2164,66.33,-0.2463,-0.0389,0.2074,0.109487,24.281,-378.760347,-378.753715,-378.752771,-378.791322,8
5402,COc1ccccn1,0.6063,71.12,-0.228,-0.0165,0.2114,0.121284,25.247,-362.724946,-362.718174,-362.71723,-362.755961,8
5403,COc1ncccn1,1.9838,66.49,-0.2495,-0.0371,0.2124,0.10966,24.159,-378.777438,-378.770812,-378.769867,-378.808371,8
5404,COc1cnccn1,1.6581,67.31,-0.2413,-0.0421,0.1992,0.109364,24.305,-378.768081,-378.761409,-378.760465,-378.799085,8
5405,COc1ccncn1,1.9388,66.16,-0.2554,-0.0266,0.2288,0.109762,24.179,-378.778181,-378.771516,-378.770572,-378.809179,8
5406,COc1ncncn1,1.8691,61.3,-0.2707,-0.0478,0.2228,0.098223,23.094,-394.833638,-394.827108,-394.826164,-394.864566,8
5407,c1ccc(cc1)CO,1.5825,74.11,-0.2346,0.0039,0.2384,0.13266,26.809,-346.665202,-346.65804,-346.657095,-346.697234,8
5408,c1cnccc1CO,3.7134,69.42,-0.2471,-0.0169,0.2301,0.121025,25.738,-362.713773,-362.706668,-362.705724,-362.746342,8
5409,c1cc(cnc1)CO,2.6651,69.68,-0.2477,-0.0173,0.2303,0.121165,25.685,-362.712898,-362.705871,-362.704926,-362.744894,8
5410,c1cnc(cn1)CO,1.8841,65.9,-0.2425,-0.0454,0.1971,0.109097,24.897,-378.759993,-378.753047,-378.752103,-378.791808,8
5411,c1c(cncn1)CO,3.7612,64.97,-0.2465,-0.0364,0.2101,0.109437,24.741,-378.762541,-378.755592,-378.754648,-378.794613,8
5412,c1ccnc(c1)CO,0.774,69.81,-0.2472,-0.0184,0.2287,0.121024,25.826,-362.716688,-362.70965,-362.708705,-362.748467,8
5413,c1cnc(nc1)CO,3.8485,65.51,-0.2551,-0.0505,0.2046,0.109483,24.492,-378.772082,-378.765391,-378.764447,-378.80338,8
5414,c1cnc(cn1)CO,1.8841,65.9,-0.2425,-0.0454,0.1971,0.109097,24.897,-378.759993,-378.753047,-378.752103,-378.791808,8
5415,c1cncnc1CO,2.784,64.93,-0.2488,-0.035,0.2137,0.109337,24.826,-378.76803,-378.761106,-378.760162,-378.79966,8
5416,c1ncnc(n1)CO,1.9165,60.55,-0.2658,-0.0491,0.2167,0.09733,23.938,-394.817185,-394.81031,-394.809366,-394.848992,8
5417,N=C1NC=CN1C=O,5.1969,63.56,-0.2009,-0.0224,0.1785,0.096856,25.6,-394.82777,-394.820749,-394.819805,-394.859102,8
5418,N=C1OC=CN1C=O,3.0952,59.45,-0.2263,-0.0342,0.1921,0.084808,23.693,-414.700755,-414.694285,-414.693341,-414.731575,8
5419,c1cn(c(=O)[nH]1)C=O,4.3402,58.13,-0.2242,-0.0327,0.1915,0.085383,23.974,-414.737877,-414.731312,-414.730368,-414.76872,8
5420,c1coc(=O)n1C=O,5.9388,54.08,-0.2471,-0.0415,0.2056,0.072411,22.716,-434.597566,-434.591189,-434.590245,-434.6284,8
5421,Cc1c(cc[nH]1)C=O,5.6823,71.77,-0.2201,-0.0238,0.1963,0.119495,27.309,-362.723781,-362.716119,-362.715175,-362.757118,8
5422,Cc1c(cco1)C=O,3.2307,67.18,-0.2373,-0.0422,0.1951,0.106934,26.026,-382.590938,-382.583649,-382.582704,-382.622781,8
5423,Cc1c(nc[nH]1)C=O,7.2298,67.61,-0.2369,-0.0325,0.2044,0.108044,26.028,-378.777942,-378.770583,-378.769638,-378.810015,8
5424,Cc1c(nco1)C=O,4.9414,63.11,-0.253,-0.0509,0.2021,0.095439,24.819,-398.647007,-398.639914,-398.63897,-398.678685,8
5425,c1c[nH]c(c1C=O)N,5.925,68.78,-0.2008,-0.0169,0.1839,0.108703,27.196,-378.770454,-378.763148,-378.762204,-378.801846,8
5426,c1coc(c1C=O)N,4.3936,64.76,-0.2097,-0.0269,0.1828,0.096061,26.036,-398.641719,-398.634682,-398.633738,-398.672913,8
5427,c1[nH]c(c(n1)C=O)N,7.6407,64.96,-0.2176,-0.0244,0.1932,0.097148,25.888,-394.824507,-394.817438,-394.816494,-394.855749,8
5428,c1nc(c(o1)N)C=O,6.1718,61.03,-0.2277,-0.0342,0.1935,0.084435,24.874,-414.697346,-414.690484,-414.68954,-414.728446,8
5429,c1c[nH]c(c1C=O)O,4.6838,64.19,-0.2118,-0.0223,0.1895,0.096248,26.005,-398.648957,-398.641958,-398.641014,-398.680093,8
5430,Cc1c(cc[nH]1)C#C,2.8531,77.55,-0.1974,0.0193,0.2167,0.11898,29.03,-325.543923,-325.536181,-325.535237,-325.575797,8
5431,Cc1c(cc[nH]1)C#N,6.2934,71.16,-0.2251,-0.002,0.2231,0.109129,26.517,-341.652648,-341.645372,-341.644428,-341.684327,8
5432,Cc1c(cco1)C#C,0.3606,72.99,-0.2141,-0.0024,0.2117,0.10638,27.605,-345.412127,-345.404675,-345.403731,-345.443784,8
5433,Cc1c(cco1)C#N,3.9776,66.9,-0.2429,-0.025,0.2178,0.096352,25.258,-361.518557,-361.511523,-361.510579,-361.550035,8
5434,Cc1c(nc[nH]1)C#C,4.3564,73.24,-0.2098,0.0088,0.2186,0.107623,27.581,-341.601345,-341.593875,-341.592931,-341.632986,8
5435,Cc1c(nc[nH]1)C#N,7.4378,66.91,-0.2424,-0.0139,0.2285,0.097625,25.198,-357.708037,-357.701001,-357.700057,-357.739484,8
5436,Cc1c(nco1)C#C,2.2349,68.82,-0.2282,-0.0143,0.2139,0.095057,26.246,-361.471178,-361.46396,-361.463016,-361.502653,8
5437,Cc1c(nco1)C#N,4.989,62.77,-0.2626,-0.0381,0.2245,0.084885,24.014,-377.575424,-377.568604,-377.567659,-377.606718,8
5438,C#Cc1cc[nH]c1N,2.775,74.06,-0.1822,0.0276,0.2098,0.108182,28.818,-341.59022,-341.582684,-341.58174,-341.621581,8
5439,c1c[nH]c(c1C#N)N,6.0434,67.78,-0.205,0.0085,0.2135,0.098282,26.371,-357.699323,-357.692259,-357.691315,-357.730461,8
5440,C#Cc1ccoc1N,1.5496,70.03,-0.1882,0.0163,0.2044,0.09554,27.604,-361.461077,-361.453828,-361.452884,-361.492236,8
5441,c1coc(c1C#N)N,4.3617,63.9,-0.2128,-0.0034,0.2094,0.085548,25.267,-377.568864,-377.562065,-377.561121,-377.599795,8
5442,C#Cc1c([nH]cn1)N,4.4709,70.03,-0.1947,0.0181,0.2128,0.096821,27.348,-357.647094,-357.639836,-357.638892,-357.678279,8
5443,c1[nH]c(c(n1)C#N)N,7.4156,63.83,-0.2209,-0.002,0.2189,0.086775,25.028,-373.754393,-373.747576,-373.746632,-373.785365,8
5444,C#Cc1c(ocn1)N,3.3031,66.18,-0.2022,0.0046,0.2067,0.084092,26.29,-377.519384,-377.512342,-377.511398,-377.550438,8
5445,c1nc(c(o1)N)C#N,5.7351,60.12,-0.23,-0.0153,0.2147,0.073974,24.064,-393.625264,-393.618652,-393.617708,-393.656084,8
5446,C#Cc1cc[nH]c1O,1.7098,69.51,-0.1882,0.0287,0.2169,0.095714,27.782,-361.469525,-361.462279,-361.461335,-361.500638,8
5447,c1c[nH]c(c1C#N)O,5.1043,63.22,-0.2148,0.0073,0.2221,0.085915,25.185,-377.577465,-377.570723,-377.569779,-377.60834,8
5448,C#Cc1c([nH]cn1)O,3.3737,65.58,-0.202,0.0182,0.2202,0.084358,26.277,-377.525307,-377.518335,-377.517391,-377.556266,8
5449,Cc1cc[nH]c1C#C,1.4455,79.26,-0.1967,0.0045,0.2012,0.118926,29.036,-325.543168,-325.535376,-325.534432,-325.575214,8
5450,Cc1cc[nH]c1C#N,4.2888,72.56,-0.2278,-0.018,0.2098,0.109026,26.566,-341.649244,-341.641917,-341.640973,-341.681062,8
5451,Cc1c([nH]cn1)C#C,2.7202,74.5,-0.212,-0.0067,0.2053,0.107583,27.639,-341.60405,-341.596514,-341.59557,-341.635904,8
5452,Cc1c([nH]cn1)C#N,3.2803,68.04,-0.2446,-0.0303,0.2143,0.097551,25.267,-357.708562,-357.70146,-357.700515,-357.740221,8
5453,Cc1ccoc1C#C,1.2414,75.18,-0.2117,-0.0153,0.1963,0.106396,27.535,-345.409214,-345.401755,-345.400811,-345.440923,8
5454,Cc1ccoc1C#N,4.8304,68.46,-0.2449,-0.0393,0.2056,0.096369,25.194,-361.512785,-361.505754,-361.50481,-361.544284,8
5455,Cc1c(ocn1)C#C,0.9606,70.55,-0.2286,-0.028,0.2006,0.095105,26.219,-361.471524,-361.464296,-361.463352,-361.50305,8
5456,Cc1c(ocn1)C#N,2.9367,64.05,-0.2643,-0.0532,0.2111,0.084929,23.979,-377.573281,-377.566454,-377.56551,-377.604619,8
5457,C#Cc1c(cc[nH]1)N,1.3853,76.4,-0.1777,0.0111,0.1888,0.10809,29.05,-341.589486,-341.581897,-341.580953,-341.620859,8
5458,c1c[nH]c(c1N)C#N,4.3809,69.66,-0.2035,-0.0094,0.1941,0.098233,26.569,-357.696467,-357.689385,-357.688441,-357.727581,8
5459,C#Cc1c(nc[nH]1)N,2.0785,71.95,-0.1861,0.0013,0.1874,0.096879,27.604,-357.654283,-357.646997,-357.646053,-357.685456,8
5460,c1[nH]c(c(n1)N)C#N,3.2303,65.39,-0.2131,-0.0199,0.1932,0.08694,25.19,-373.76022,-373.753419,-373.752475,-373.791141,8
5461,C#Cc1c(cco1)N,2.2,72.5,-0.1919,-0.0075,0.1844,0.095701,27.397,-361.45618,-361.448981,-361.448037,-361.487304,8
5462,c1coc(c1N)C#N,5.3778,65.72,-0.2205,-0.029,0.1915,0.085727,25.041,-377.561077,-377.554342,-377.553398,-377.591965,8
5463,C#Cc1c(nco1)N,1.4214,68.17,-0.2014,-0.0192,0.1823,0.084377,26.173,-377.522038,-377.515039,-377.514095,-377.55305,8
5464,c1nc(c(o1)C#N)N,3.7276,61.55,-0.2309,-0.0412,0.1896,0.074322,23.879,-393.625687,-393.619132,-393.618188,-393.656472,8
5465,C#Cc1c(cc[nH]1)O,2.0927,71.97,-0.1912,0.0036,0.1948,0.095669,27.819,-361.467209,-361.459902,-361.458957,-361.498403,8
5466,c1c[nH]c(c1O)C#N,3.7723,65.26,-0.2216,-0.0183,0.2033,0.085876,25.207,-377.572597,-377.565816,-377.564872,-377.603532,8
5467,C#Cc1c(nc[nH]1)O,2.4837,67.64,-0.1999,-0.0041,0.1957,0.08471,26.105,-377.532031,-377.525115,-377.52417,-377.562939,8
5468,c1[nH]c(c(n1)O)C#N,4.686,61.1,-0.2318,-0.0275,0.2043,0.074822,23.567,-393.636813,-393.63039,-393.629446,-393.667478,8
5469,C#Cc1c(nco1)O,0.7686,64.03,-0.2161,-0.0269,0.1892,0.072117,24.694,-397.397876,-397.391214,-397.39027,-397.428664,8
5470,c1nc(c(o1)C#N)O,4.6532,57.41,-0.2514,-0.0516,0.1997,0.062123,22.256,-413.499938,-413.493744,-413.492799,-413.530493,8
5471,Cc1cc[nH]c1C=O,2.768,73.27,-0.2253,-0.0403,0.185,0.11985,26.991,-362.727879,-362.720343,-362.719399,-362.760822,8
5472,Cc1c([nH]cn1)C=O,0.9426,68.26,-0.2425,-0.052,0.1906,0.108494,25.73,-378.787424,-378.78018,-378.779235,-378.81931,8
5473,Cc1ccoc1C=O,4.4382,68.96,-0.2424,-0.0536,0.1888,0.106995,25.919,-382.587361,-382.580059,-382.579115,-382.619361,8
5474,Cc1c(ocn1)C=O,2.517,64.11,-0.2605,-0.0663,0.1942,0.095641,24.69,-398.648819,-398.641751,-398.640807,-398.680482,8
5475,c1c[nH]c(c1N)C=O,3.5848,70.76,-0.202,-0.0309,0.1711,0.109122,26.994,-378.775519,-378.768347,-378.767402,-378.806737,8
5476,c1[nH]c(c(n1)N)C=O,1.9591,66.13,-0.2123,-0.0399,0.1724,0.097888,25.606,-394.839986,-394.833076,-394.832132,-394.871036,8
5477,c1coc(c1N)C=O,5.5225,66.64,-0.2195,-0.0429,0.1765,0.096323,25.782,-398.636178,-398.629228,-398.628284,-398.667284,8
5478,c1nc(c(o1)C=O)N,3.958,62.14,-0.2303,-0.053,0.1773,0.084975,24.573,-414.702028,-414.695251,-414.694307,-414.733063,8
5479,c1c[nH]c(c1O)C=O,4.3172,66.0,-0.2161,-0.0344,0.1817,0.096795,25.712,-398.651701,-398.644787,-398.643842,-398.682763,8
5480,c1[nH]c(c(n1)O)C=O,2.6066,61.3,-0.2299,-0.0459,0.184,0.085859,23.948,-414.718711,-414.712177,-414.711233,-414.74954,8
5481,c1nc(c(o1)C=O)O,3.8275,57.38,-0.2499,-0.0613,0.1886,0.072904,22.908,-434.578414,-434.571998,-434.571053,-434.609257,8
5482,Cc1cccn1C=O,2.7373,70.85,-0.2203,-0.036,0.1843,0.119929,26.544,-362.726041,-362.718893,-362.717949,-362.757332,8
5483,Cc1cncn1C=O,3.5078,65.79,-0.2402,-0.0522,0.188,0.108375,25.401,-378.781714,-378.774649,-378.773705,-378.813076,8
5484,Cc1nccn1C=O,1.4972,65.88,-0.2409,-0.0505,0.1904,0.108269,25.483,-378.785008,-378.77794,-378.776995,-378.816398,8
5485,c1cc(n(c1)C=O)N,3.7173,67.07,-0.206,-0.0297,0.1763,0.108911,26.361,-378.7714,-378.764314,-378.76337,-378.802615,8
5486,c1c(n(cn1)C=O)N,4.1482,62.09,-0.2253,-0.0463,0.179,0.09744,25.149,-394.82646,-394.819496,-394.818552,-394.857688,8
5487,c1cn(c(n1)N)C=O,2.3354,62.45,-0.2207,-0.043,0.1777,0.097646,25.111,-394.835329,-394.828505,-394.827561,-394.866331,8
5488,c1cc(n(c1)C=O)O,3.7636,62.81,-0.2071,-0.0295,0.1775,0.096208,25.619,-398.64956,-398.642622,-398.641678,-398.680651,8
5489,c1cn(c(n1)O)C=O,1.7903,58.04,-0.2309,-0.043,0.1879,0.085338,23.881,-414.716503,-414.709986,-414.709041,-414.747276,8
5490,Cc1c[nH]cc1C#C,2.6151,76.79,-0.2029,0.0175,0.2204,0.118955,29.135,-325.541571,-325.533794,-325.53285,-325.573526,8
5491,Cc1c[nH]cc1C#N,6.1396,70.59,-0.2306,-0.0049,0.2257,0.109104,26.62,-341.650002,-341.642696,-341.641751,-341.681743,8
5492,Cc1cocc1C#C,0.6722,71.8,-0.2214,-0.0054,0.216,0.106556,27.587,-345.407691,-345.400236,-345.399292,-345.439393,8
5493,Cc1cocc1C#N,3.8433,65.91,-0.2495,-0.0294,0.2201,0.096504,25.265,-361.513523,-361.506483,-361.505539,-361.545031,8
5494,C#Cc1c[nH]cc1N,2.4633,73.84,-0.1842,0.0189,0.2031,0.108095,29.126,-341.586507,-341.578925,-341.577981,-341.617871,8
5495,c1c(c(c[nH]1)N)C#N,5.928,67.64,-0.202,-0.0024,0.1996,0.098184,26.668,-357.694958,-357.687845,-357.6869,-357.726115,8
5496,C#Cc1cocc1N,1.5644,68.85,-0.2025,-0.0046,0.198,0.095766,27.488,-361.452656,-361.445437,-361.444493,-361.483816,8
5497,c1c(c(co1)N)C#N,3.8148,62.96,-0.2209,-0.0278,0.1931,0.085618,25.257,-377.558451,-377.551621,-377.550676,-377.589452,8
5498,C#Cc1c[nH]cc1O,2.1794,69.78,-0.1998,0.0107,0.2105,0.095823,27.788,-361.465123,-361.457901,-361.456957,-361.496198,8
5499,c1c(c(c[nH]1)O)C#N,5.2472,63.53,-0.2197,-0.0111,0.2086,0.08588,25.324,-377.572055,-377.565273,-377.564329,-377.60296,8
5500,Cc1c[nH]cc1C=O,4.6092,70.76,-0.2222,-0.0288,0.1934,0.119816,27.267,-362.721043,-362.713567,-362.712623,-362.752859,8
5501,Cc1cocc1C=O,3.2172,65.62,-0.2404,-0.0494,0.191,0.10715,26.01,-382.584483,-382.577209,-382.576265,-382.616209,8
5502,c1c(c(c[nH]1)N)C=O,4.937,67.85,-0.198,-0.0255,0.1725,0.108855,27.279,-378.765446,-378.758113,-378.757168,-378.796884,8
5503,c1c(c(co1)N)C=O,3.8071,62.65,-0.2165,-0.0476,0.1689,0.09623,25.929,-398.628791,-398.621685,-398.620741,-398.660163,8
5504,c1c(c(c[nH]1)O)C=O,5.8404,63.42,-0.2135,-0.0257,0.1878,0.096411,26.208,-398.64233,-398.635246,-398.634302,-398.673552,8
5505,Cn1cccc1C#C,1.9073,79.03,-0.1984,0.001,0.1994,0.119083,28.288,-325.534619,-325.52694,-325.525996,-325.566766,8
5506,Cn1cccc1C#N,4.4471,72.4,-0.2291,-0.0215,0.2076,0.109159,25.861,-341.640686,-341.633448,-341.632504,-341.672646,8
5507,Cn1ccnc1C#C,3.8688,74.35,-0.2167,-0.0138,0.2029,0.107777,26.884,-341.590874,-341.583455,-341.58251,-341.622809,8
5508,Cn1ccnc1C#N,5.6944,67.94,-0.2474,-0.038,0.2094,0.097593,24.662,-357.694293,-357.687241,-357.686297,-357.726193,8
5509,Cn1cncc1C#C,3.5378,73.63,-0.2164,-0.0106,0.2057,0.107917,26.883,-341.59346,-341.585994,-341.58505,-341.625483,8
5510,Cn1cncc1C#N,3.9034,67.31,-0.2495,-0.0345,0.2151,0.09787,24.558,-357.697679,-357.690634,-357.68969,-357.729491,8
5511,Cn1cccc1C=O,4.6893,73.21,-0.2248,-0.042,0.1828,0.119932,26.521,-362.712795,-362.705464,-362.70452,-362.744516,8
5512,Cn1ccnc1C=O,6.359,68.72,-0.2412,-0.0571,0.184,0.108213,25.435,-378.764061,-378.756831,-378.755887,-378.79589,8
5513,Cn1cncc1C=O,5.0541,67.66,-0.2446,-0.0547,0.1899,0.108508,25.304,-378.769728,-378.762532,-378.761588,-378.801426,8
5514,CN=c1n(cco1)C,2.9829,69.89,-0.1823,0.0299,0.2122,0.129951,28.82,-379.935967,-379.927486,-379.926542,-379.970353,8
5515,Cc1cc[nH]c1CO,2.0742,72.3,-0.1912,0.0428,0.234,0.142837,30.109,-363.898272,-363.890006,-363.889062,-363.931239,8
5516,Cc1c([nH]cn1)CO,3.8537,67.93,-0.2085,0.0317,0.2402,0.131521,28.757,-379.960456,-379.952393,-379.951448,-379.993376,8
5517,Cc1ccoc1CO,1.3091,67.68,-0.2157,0.0135,0.2292,0.130578,28.712,-383.768015,-383.760069,-383.759125,-383.800682,8
5518,Cc1c(ocn1)CO,1.2954,63.35,-0.2336,0.0008,0.2344,0.11931,27.397,-399.830803,-399.823102,-399.822158,-399.863266,8
5519,CCc1c(cc[nH]1)C,1.6904,79.08,-0.1895,0.0508,0.2403,0.166038,31.686,-327.977758,-327.969081,-327.968137,-328.011558,8
5520,CCc1c(cco1)C,0.6747,75.05,-0.2067,0.0273,0.234,0.153665,30.197,-347.849095,-347.840755,-347.83981,-347.882431,8
5521,CCc1c(nc[nH]1)C,3.4612,74.8,-0.2061,0.0377,0.2438,0.154862,30.249,-344.040277,-344.031885,-344.030941,-344.073702,8
5522,CCc1c(nco1)C,1.8292,70.82,-0.2259,0.0116,0.2375,0.142448,28.883,-363.912999,-363.904893,-363.903949,-363.946059,8
5523,CCc1c(cc[nH]1)N,1.8164,75.68,-0.1686,0.054,0.2225,0.155104,31.609,-344.021258,-344.012715,-344.011771,-344.054579,8
5524,CCc1c(cco1)N,1.5641,71.79,-0.1857,0.0298,0.2155,0.142767,30.025,-363.892451,-363.884258,-363.883313,-363.925551,8
5525,CCc1c(nc[nH]1)N,2.9623,71.46,-0.1817,0.0366,0.2183,0.144067,30.022,-360.087533,-360.079285,-360.078341,-360.120541,8
5526,CCc1c(nco1)N,1.8383,67.69,-0.1965,0.0125,0.2089,0.131599,28.693,-379.959584,-379.951609,-379.950665,-379.992449,8
5527,CCc1c(cc[nH]1)O,1.4154,71.73,-0.1785,0.0489,0.2274,0.142457,30.778,-363.900196,-363.891764,-363.89082,-363.933439,8
5528,CCc1c(cco1)O,1.5598,67.92,-0.1961,0.0242,0.2202,0.130069,29.177,-383.769957,-383.761844,-383.7609,-383.803011,8
5529,CCc1c(nc[nH]1)O,2.7326,67.59,-0.1913,0.0325,0.2238,0.131854,28.828,-379.969148,-379.961293,-379.960349,-380.001735,8
5530,CCc1c(nco1)O,0.505,63.85,-0.211,0.0054,0.2163,0.119366,27.43,-399.839536,-399.831933,-399.830989,-399.871935,8
5531,Cc1cc[nH]c1NC,1.2419,75.41,-0.1833,0.0552,0.2385,0.154836,31.095,-344.01517,-344.006619,-344.005675,-344.048498,8
5532,Cc1ccoc1NC,1.4538,72.73,-0.1756,0.0403,0.2159,0.142295,29.916,-363.887451,-363.879094,-363.87815,-363.92074,8
5533,Cc1c(ocn1)NC,2.6789,68.64,-0.193,0.0223,0.2153,0.131017,28.589,-379.950581,-379.942442,-379.941498,-379.983707,8
5534,CNc1c(cco1)N,1.0467,68.52,-0.1865,0.0294,0.2159,0.131874,29.179,-379.932687,-379.924818,-379.923874,-379.964915,8
5535,CNc1c(nco1)N,1.6274,64.97,-0.1901,0.0225,0.2126,0.120543,27.968,-395.997351,-395.989509,-395.988565,-396.029795,8
5536,CNc1c(cc[nH]1)O,0.6633,67.76,-0.1799,0.0521,0.232,0.131395,30.034,-379.936756,-379.928513,-379.927569,-379.969683,8
5537,CNc1c(cco1)O,0.8655,65.21,-0.1758,0.0341,0.2099,0.118832,28.708,-399.806595,-399.798592,-399.797648,-399.839366,8
5538,CNc1c(nc[nH]1)O,1.9312,63.59,-0.1939,0.035,0.229,0.120732,28.094,-396.005218,-395.997497,-395.996552,-396.037757,8
5539,CNc1c(nco1)O,0.9672,60.97,-0.192,0.0109,0.2029,0.107874,27.173,-415.875088,-415.867437,-415.866493,-415.907581,8
5540,Cc1cc[nH]c1OC,1.9294,71.47,-0.1897,0.0542,0.2439,0.141955,30.236,-363.88951,-363.881014,-363.88007,-363.923032,8
5541,Cc1ccoc1OC,1.0211,68.14,-0.197,0.0319,0.2289,0.129798,28.684,-383.762448,-383.754316,-383.753372,-383.795651,8
5542,Cc1c([nH]cn1)OC,3.4962,67.37,-0.2066,0.0391,0.2457,0.130749,28.778,-379.950248,-379.942033,-379.941089,-379.983569,8
5543,Cc1c(ocn1)OC,2.3581,64.07,-0.2169,0.0134,0.2303,0.118495,27.376,-399.8243,-399.816395,-399.815451,-399.857231,8
5544,COc1c(cc[nH]1)N,1.0246,67.88,-0.169,0.0558,0.2248,0.131195,30.093,-379.932554,-379.92422,-379.923275,-379.965654,8
5545,COc1c(cco1)N,0.505,64.49,-0.1835,0.0316,0.2151,0.119133,28.336,-399.804863,-399.797002,-399.796058,-399.837319,8
5546,COc1c(nc[nH]1)N,2.0238,63.87,-0.1839,0.0418,0.2256,0.120297,28.375,-395.997177,-395.989201,-395.988257,-396.029983,8
5547,COc1c(nco1)N,2.8232,60.78,-0.1917,0.0139,0.2055,0.107735,27.161,-415.86885,-415.861167,-415.860223,-415.901185,8
5548,COc1c(cc[nH]1)O,2.9229,63.89,-0.1815,0.0491,0.2306,0.118726,29.062,-399.80946,-399.801454,-399.800509,-399.841959,8
5549,COc1c(cco1)O,1.6221,60.43,-0.1937,0.0261,0.2198,0.106648,27.309,-419.681377,-419.673802,-419.672858,-419.713532,8
5550,COc1c(nc[nH]1)O,2.1639,60.22,-0.1839,0.0372,0.2211,0.107824,27.487,-415.876825,-415.869137,-415.868193,-415.909213,8
5551,COc1c(nco1)O,1.5532,56.82,-0.2087,0.005,0.2137,0.095261,25.976,-435.746739,-435.739301,-435.738357,-435.77913,8
5552,c1c[nH]c(c1N)CO,1.7216,69.29,-0.1722,0.0437,0.2159,0.131919,29.991,-379.941865,-379.933746,-379.932802,-379.97447,8
5553,c1[nH]c(c(n1)N)CO,3.1567,65.06,-0.1831,0.0306,0.2136,0.120767,28.503,-396.007909,-396.000032,-395.999088,-396.040627,8
5554,c1coc(c1N)CO,1.902,64.49,-0.1908,0.0185,0.2093,0.120215,28.141,-399.814512,-399.807012,-399.806068,-399.846293,8
5555,c1nc(c(o1)CO)N,1.6651,60.38,-0.2009,0.0039,0.2048,0.108876,26.889,-415.880359,-415.873028,-415.872084,-415.912156,8
5556,[NH3+]CC1=C([O-])C=CO1,1.7817,68.66,-0.2442,-0.073,0.1712,0.115965,31.722,-399.817305,-399.80813,-399.807186,-399.851708,8
5557,c1c[nH]c(c1O)CO,1.9543,64.61,-0.1894,0.0349,0.2243,0.119541,29.076,-399.82287,-399.814917,-399.813973,-399.855482,8
5558,c1coc(c1O)CO,2.9613,59.76,-0.2091,0.0156,0.2248,0.106982,27.554,-419.687549,-419.679893,-419.678949,-419.720093,8
5559,c1[nH]c(c(n1)O)CO,1.5349,60.45,-0.2026,0.0199,0.2226,0.108867,27.161,-415.891426,-415.884,-415.883055,-415.923521,8
5560,c1nc(c(o1)CO)O,1.4644,56.72,-0.225,-0.0078,0.2172,0.096129,25.954,-435.758507,-435.751248,-435.750304,-435.790473,8
5561,Cc1c(cc[nH]1)CO,1.3176,72.12,-0.1903,0.0432,0.2335,0.142855,30.184,-363.89735,-363.889096,-363.888152,-363.930203,8
5562,Cc1c(cco1)CO,1.7544,68.09,-0.211,0.0237,0.2346,0.130151,28.845,-383.767174,-383.759097,-383.758152,-383.800307,8
5563,Cc1c(nc[nH]1)CO,3.8114,67.31,-0.2127,0.0278,0.2404,0.131989,28.633,-379.961766,-379.95389,-379.952946,-379.994178,8
5564,Cc1c(nco1)CO,1.4996,63.11,-0.2319,0.0031,0.2349,0.119401,27.348,-399.832699,-399.825059,-399.824115,-399.865002,8
5565,CCc1cc[nH]c1C,1.8363,78.99,-0.1897,0.05,0.2397,0.166002,31.667,-327.977893,-327.96921,-327.968265,-328.011855,8
5566,CCc1c([nH]cn1)C,3.5129,74.96,-0.2067,0.0371,0.2437,0.154896,30.224,-344.040825,-344.032461,-344.031517,-344.074173,8
5567,CCc1ccoc1C,0.6884,74.79,-0.2069,0.0266,0.2335,0.153648,30.178,-347.848779,-347.840463,-347.839519,-347.882066,8
5568,CCc1c(ocn1)C,1.742,70.77,-0.2264,0.0111,0.2374,0.142485,28.85,-363.913102,-363.905032,-363.904087,-363.946061,8
5569,CCc1cc[nH]c1N,1.0827,74.61,-0.1915,0.0547,0.2462,0.155203,31.251,-344.023049,-344.01451,-344.013566,-344.056655,8
5570,CCc1ccoc1N,0.547,70.84,-0.209,0.0255,0.2346,0.142694,29.857,-363.894761,-363.886529,-363.885584,-363.928004,8
5571,CCc1c(ocn1)N,2.5691,67.6,-0.198,0.0217,0.2198,0.131449,28.747,-379.957675,-379.949715,-379.948771,-379.990416,8
5572,CCc1cc[nH]c1O,0.7938,70.84,-0.1773,0.056,0.2333,0.142367,30.749,-363.901127,-363.892747,-363.891803,-363.934349,8
5573,CCc1c([nH]cn1)O,2.5471,67.05,-0.1944,0.0456,0.24,0.131299,29.185,-379.962322,-379.954295,-379.953351,-379.9951,8
5574,Cc1c(cc[nH]1)NC,1.4613,76.45,-0.1638,0.0524,0.2162,0.154791,31.34,-344.013976,-344.00544,-344.004496,-344.047069,8
5575,Cc1c(nc[nH]1)NC,3.0144,72.59,-0.171,0.039,0.21,0.143466,30.003,-360.07981,-360.071391,-360.070446,-360.11304,8
5576,Cc1c(cco1)NC,1.5618,72.46,-0.1776,0.0295,0.207,0.14224,29.905,-363.884746,-363.876379,-363.875435,-363.918199,8
5577,Cc1c(nco1)NC,1.8948,68.74,-0.1877,0.0146,0.2023,0.131029,28.571,-379.951748,-379.943554,-379.94261,-379.985045,8
5578,CNc1c([nH]cn1)N,2.3589,67.45,-0.1794,0.0425,0.2219,0.133162,29.193,-376.123895,-376.115898,-376.114954,-376.156456,8
5579,CNc1ccoc1N,0.8024,68.57,-0.1791,0.03,0.2091,0.131791,29.235,-379.932806,-379.924849,-379.923905,-379.965215,8
5580,CNc1c(ocn1)N,2.0774,64.82,-0.1874,0.0145,0.2019,0.12057,28.012,-395.998695,-395.990933,-395.989989,-396.030912,8
5581,CNc1cc[nH]c1O,0.3097,67.39,-0.1765,0.0628,0.2393,0.131982,29.403,-379.939492,-379.931645,-379.930701,-379.971645,8
5582,CNc1c([nH]cn1)O,1.626,63.54,-0.1943,0.0442,0.2386,0.120831,27.934,-396.002866,-395.995276,-395.994332,-396.034879,8
5583,CNc1ccoc1O,0.7847,64.32,-0.1796,0.0305,0.2101,0.118963,28.494,-399.807066,-399.799175,-399.798231,-399.83972,8
5584,Cc1c(cc[nH]1)OC,1.272,72.61,-0.1754,0.0489,0.2243,0.142241,30.192,-363.890356,-363.881952,-363.881008,-363.923644,8
5585,Cc1c(nc[nH]1)OC,2.5846,68.68,-0.1861,0.0339,0.22,0.131188,28.67,-379.95774,-379.949612,-379.948668,-379.990671,8
5586,Cc1c(cco1)OC,1.4675,68.65,-0.1922,0.0243,0.2165,0.129865,28.625,-383.759698,-383.751646,-383.750701,-383.792686,8
5587,Cc1c(nco1)OC,0.3228,64.76,-0.2047,0.0071,0.2118,0.118715,27.284,-399.827892,-399.820019,-399.819075,-399.860749,8
5588,COc1cc[nH]c1N,0.2293,67.96,-0.1776,0.0536,0.2312,0.131622,29.679,-379.934642,-379.926472,-379.925527,-379.967377,8
5589,COc1c([nH]cn1)N,1.6364,63.98,-0.1888,0.038,0.2268,0.120424,28.234,-396.001527,-395.993552,-395.992608,-396.034231,8
5590,COc1ccoc1N,0.7926,64.53,-0.1809,0.0345,0.2154,0.118897,28.419,-399.803698,-399.795793,-399.794849,-399.836366,8
5591,COc1c(ocn1)N,1.1685,60.8,-0.2069,0.0066,0.2135,0.107684,27.087,-415.87058,-415.862893,-415.861949,-415.902969,8
5592,COc1cc[nH]c1O,1.0151,63.66,-0.1754,0.0588,0.2342,0.11877,29.064,-399.811232,-399.803246,-399.802302,-399.843777,8
5593,COc1c([nH]cn1)O,1.4819,60.28,-0.1761,0.0412,0.2173,0.107507,27.776,-415.876406,-415.86849,-415.867545,-415.909689,8
5594,c1c[nH]c(c1CO)N,1.7468,67.86,-0.1803,0.0477,0.228,0.132729,29.432,-379.947449,-379.9397,-379.938756,-379.97931,8
5595,c1coc(c1CO)N,1.5707,64.04,-0.1829,0.033,0.2159,0.120148,28.205,-399.818967,-399.8115,-399.810556,-399.8506,8
5596,c1nc(c(o1)N)CO,2.3705,60.07,-0.1997,0.0169,0.2167,0.108767,26.931,-415.880932,-415.873645,-415.872701,-415.912534,8
5597,[NH3+]CC1=C([O-])OC=C1,3.6986,63.4,-0.184,0.042,0.226,0.120982,26.812,-399.822662,-399.815644,-399.8147,-399.85384,8
5598,[NH3+]CC1=C([O-])OC=N1,0.1621,63.55,-0.2595,-0.0786,0.1809,0.104556,30.608,-415.893377,-415.884307,-415.883363,-415.927856,8
5599,c1c[nH]c(c1CO)O,1.3493,63.37,-0.1795,0.0546,0.2341,0.12062,27.951,-399.828996,-399.821712,-399.820768,-399.860353,8
5600,c1[nH]c(c(n1)CO)O,2.1287,59.31,-0.1959,0.0419,0.2379,0.109269,26.581,-415.888941,-415.881873,-415.880929,-415.920235,8
5601,CCc1cccn1C,2.0015,78.83,-0.1913,0.0473,0.2386,0.166274,30.888,-327.969196,-327.960695,-327.959751,-328.00291,8
5602,CCc1cncn1C,3.9891,74.12,-0.211,0.0346,0.2456,0.155304,29.449,-344.029734,-344.021548,-344.020603,-344.062641,8
5603,CCc1nccn1C,3.6616,74.15,-0.2107,0.0343,0.245,0.155135,29.575,-344.031514,-344.023281,-344.022336,-344.064576,8
5604,Cn1cccc1CO,3.3125,71.46,-0.1908,0.0507,0.2415,0.142315,29.753,-363.886164,-363.877657,-363.876713,-363.920573,8
5605,Cn1ccnc1CO,2.6846,67.19,-0.2196,0.0174,0.237,0.132303,27.969,-379.954128,-379.9464,-379.945456,-379.986314,8
5606,Cn1cncc1CO,5.2977,66.95,-0.2105,0.0368,0.2473,0.13133,28.33,-379.946094,-379.9379,-379.936956,-379.979736,8
5607,CNc1cccn1C,1.5191,75.57,-0.1855,0.0503,0.2359,0.155153,30.283,-344.007864,-343.99954,-343.998596,-344.040884,8
5608,Cn1cccc1OC,1.3971,71.71,-0.1776,0.0607,0.2383,0.142476,29.483,-363.885041,-363.876753,-363.875809,-363.918384,8
5609,Cn1cncc1OC,3.4414,67.21,-0.1968,0.0464,0.2432,0.131423,28.012,-379.94415300000003,-379.936124,-379.93518,-379.9771,8
5610,Cn1ccnc1OC,2.4227,67.33,-0.1974,0.048,0.2454,0.13145,28.072,-379.953566,-379.945471,-379.944526,-379.986762,8
5611,Cc1c[nH]cc1CO,0.3657,70.99,-0.1938,0.058,0.2518,0.14248,30.504,-363.895693,-363.887232,-363.886288,-363.92914,8
5612,Cc1cocc1CO,2.3398,66.56,-0.2123,0.0309,0.2432,0.130214,28.934,-383.763905,-383.755812,-383.754867,-383.796797,8
5613,CCc1c[nH]cc1C,1.6509,78.25,-0.1952,0.054,0.2491,0.166172,31.728,-327.976159,-327.967592,-327.966648,-328.009275,8
5614,CCc1c[nH]cc1N,1.7951,74.86,-0.1749,0.0565,0.2314,0.155158,31.768,-344.019692,-344.011179,-344.010235,-344.052477,8
5615,CCc1c[nH]cc1O,1.7779,70.71,-0.1857,0.0514,0.2371,0.142585,30.793,-363.89788,-363.889565,-363.888621,-363.930582,8
5616,CCc1cocc1C,1.0165,73.66,-0.2134,0.0281,0.2414,0.153886,30.158,-347.844986,-347.836741,-347.835797,-347.877852,8
5617,CCc1cocc1N,1.7256,70.38,-0.1933,0.0323,0.2256,0.143018,30.036,-363.888911,-363.88082,-363.879876,-363.921392,8
5618,Cc1c[nH]cc1NC,1.288,75.64,-0.1693,0.061,0.2304,0.154757,31.566,-344.014583,-344.006057,-344.005113,-344.047285,8
5619,CNc1c[nH]cc1N,1.7949,71.67,-0.1724,0.0601,0.2325,0.143834,31.217,-360.056066,-360.047631,-360.046687,-360.088826,8
5620,CNc1c[nH]cc1O,2.8742,67.36,-0.184,0.0461,0.23,0.131997,29.468,-379.935599,-379.927678,-379.926734,-379.968181,8
5621,Cc1cocc1NC,1.8544,71.12,-0.188,0.0364,0.2244,0.142623,29.854,-363.884164,-363.876046,-363.875102,-363.916573,8
5622,CNc1cocc1N,1.7551,67.63,-0.1879,0.0418,0.2297,0.13206,29.358,-379.928422,-379.920556,-379.919612,-379.960505,8
5623,Cc1c[nH]cc1OC,2.2277,71.61,-0.1867,0.0561,0.2428,0.142317,30.359,-363.889676,-363.881315,-363.880371,-363.922436,8
5624,COc1c[nH]cc1N,2.1387,67.97,-0.1718,0.0583,0.23,0.131155,30.485,-379.932234,-379.923796,-379.922852,-379.965001,8
5625,COc1c[nH]cc1O,2.7542,63.73,-0.1852,0.0555,0.2407,0.118765,29.408,-399.810616,-399.802493,-399.801549,-399.843085,8
5626,Cc1cocc1OC,0.9932,67.15,-0.206,0.031,0.2369,0.130271,28.555,-383.758312,-383.750417,-383.749473,-383.790638,8
5627,COc1cocc1N,1.7571,63.68,-0.192,0.0364,0.2285,0.119374,28.489,-399.801386,-399.793633,-399.792689,-399.833397,8
5628,c1c(c(c[nH]1)N)CO,1.1702,67.49,-0.176,0.061,0.237,0.13153,30.449,-379.938743,-379.930341,-379.929397,-379.972246,8
5629,c1c(c(co1)N)CO,2.7751,63.19,-0.1946,0.0353,0.2299,0.119372,28.743,-399.807343,-399.799394,-399.79845,-399.84004,8
5630,[NH3+]CC1=COC=C1[O-],3.7261,63.33,-0.1968,0.0251,0.222,0.121193,26.961,-399.815353,-399.808341,-399.807397,-399.846481,8
5631,c1c(c(c[nH]1)O)CO,3.8301,63.46,-0.1938,0.0436,0.2374,0.119425,29.339,-399.818632,-399.810646,-399.809702,-399.851193,8
5632,c1c(c(co1)O)CO,1.8679,59.24,-0.2065,0.0304,0.2369,0.106854,27.777,-419.684732,-419.677011,-419.676066,-419.717257,8
5633,CCn1cccc1C,2.0834,78.55,-0.1907,0.0482,0.2389,0.166287,30.901,-327.972849,-327.964552,-327.963608,-328.005598,8
5634,CCn1cccc1N,1.6226,74.63,-0.1823,0.0546,0.2368,0.155307,30.679,-344.018043,-344.009711,-344.008767,-344.051178,8
5635,CCn1cccc1O,1.2249,70.53,-0.1784,0.0616,0.24,0.142668,29.998,-363.897404,-363.889302,-363.888357,-363.930159,8
5636,CCn1ccnc1C,3.8212,73.85,-0.2099,0.0359,0.2458,0.154956,29.636,-344.035469,-344.027302,-344.026358,-344.068408,8
5637,CCn1ccnc1O,2.5439,65.93,-0.1999,0.0505,0.2504,0.132039,28.137,-379.96701,-379.959351,-379.958407,-379.999509,8
5638,CCn1cncc1C,4.115,73.83,-0.21,0.0355,0.2455,0.155161,29.499,-344.033343,-344.025221,-344.024276,-344.066095,8
5639,CCn1cncc1O,3.3083,66.16,-0.198,0.0463,0.2443,0.131641,28.467,-379.956223,-379.948396,-379.947452,-379.988634,8
5640,CCn1cc[nH]c1=O,3.445,66.31,-0.1896,0.0406,0.2302,0.131805,28.359,-379.984466,-379.976692,-379.975748,-380.017267,8
5641,CCN1C=COC1=N,3.0509,67.36,-0.1882,0.0309,0.2191,0.131212,28.13,-379.946247,-379.938572,-379.937628,-379.978956,8
5642,CCn1ccoc1=O,4.606,62.36,-0.2131,0.0227,0.2358,0.119457,26.753,-399.855468,-399.848035,-399.847091,-399.888093,8
5643,c1c2c(c[nH]1)C=CC2,1.723,74.63,-0.1874,0.013,0.2005,0.122616,24.344,-325.569873,-325.563952,-325.563008,-325.599488,8
5644,c1c2c(co1)C=CC2,1.1442,69.98,-0.2066,-0.0065,0.2001,0.110294,22.75,-345.436517,-345.430916,-345.429971,-345.465974,8
5645,c1c2c(c[nH]1)nc[nH]2,3.5581,66.03,-0.182,0.0161,0.1981,0.100057,23.123,-357.683451,-357.677689,-357.676745,-357.712892,8
5646,c1c2c(c[nH]1)ocn2,2.8579,61.47,-0.2041,-0.002,0.2022,0.087943,21.312,-377.553237,-377.547906,-377.546962,-377.58242,8
5647,c1c2c(co1)nc[nH]2,3.4901,61.74,-0.199,-0.0097,0.1893,0.087572,21.566,-377.547085,-377.541632,-377.540687,-377.576374,8
5648,c1c2c(co1)ocn2,1.026,57.28,-0.2225,-0.0272,0.1954,0.075427,19.772,-397.415251,-397.41023,-397.409286,-397.444275,8
5649,c1c[nH]c2c1CC=C2,1.4583,75.08,-0.1762,0.0035,0.1797,0.122356,24.412,-325.56848,-325.562523,-325.561579,-325.598141,8
5650,c1coc2c1CC=C2,1.0087,70.55,-0.1924,-0.0131,0.1794,0.109825,22.957,-345.434932,-345.429249,-345.428305,-345.464462,8
5651,c1[nH]c2c(n1)CC=C2,3.1059,70.11,-0.1912,-0.007,0.1842,0.110963,23.069,-341.624969,-341.619236,-341.618292,-341.654507,8
5652,c1nc2c(o1)C=CC2,1.5811,65.75,-0.2088,-0.0251,0.1837,0.098338,21.761,-361.491674,-361.486168,-361.485223,-361.521115,8
5653,c1c[nH]c2c1[nH]cc2,0.0002,70.12,-0.1709,0.0369,0.2078,0.111336,24.537,-341.631148,-341.625088,-341.624143,-341.660803,8
5654,c1c[nH]c2c1occ2,2.4236,65.9,-0.1865,0.0173,0.2038,0.099139,22.717,-361.498103,-361.492469,-361.491524,-361.527511,8
5655,c1c[nH]c2c1[nH]cn2,1.8271,65.63,-0.1859,0.0229,0.2088,0.100279,22.857,-357.690778,-357.685074,-357.68413,-357.720199,8
5656,c1c[nH]c2c1ocn2,1.7223,61.5,-0.2026,0.0002,0.2027,0.087839,21.32,-377.557247,-377.551846,-377.550902,-377.586527,8
5657,c1coc2c1[nH]cn2,4.1261,61.38,-0.2027,0.0035,0.2062,0.087966,21.141,-377.556044,-377.550706,-377.549762,-377.585272,8
5658,c1[nH]c2c(n1)[nH]cn2,0.0004,61.0,-0.2019,0.009,0.2108,0.0891,21.25,-373.747271,-373.741883,-373.740939,-373.776501,8
5659,c1[nH]c2c(n1)ocn2,2.5917,56.85,-0.2204,-0.0135,0.2069,0.076557,19.802,-393.611905,-393.606784,-393.60584,-393.641016,8
5660,c1coc2c1occ2,0.0,61.77,-0.2031,-0.0023,0.2008,0.086763,21.04,-381.362751,-381.357477,-381.356533,-381.391967,8
5661,c1coc2c1ocn2,2.0358,57.36,-0.2207,-0.0192,0.2014,0.075394,19.71,-397.4201,-397.41503,-397.414085,-397.44921,8
5662,c1nc2c(o1)nco2,0.0003,52.84,-0.2403,-0.0358,0.2045,0.063909,18.438,-413.47389,-413.469016,-413.468072,-413.502892,8
5663,c1c[nH]c2c1C=CC2,2.1382,73.51,-0.1806,0.012,0.1926,0.122426,24.362,-325.566552,-325.560589,-325.559645,-325.596248,8
5664,c1[nH]c2c(n1)C=CC2,3.8345,68.96,-0.1928,0.0023,0.1951,0.111088,22.977,-341.623467,-341.617731,-341.616787,-341.653046,8
5665,c1coc2c1C=CC2,0.3907,68.72,-0.1976,-0.0043,0.1933,0.109835,22.966,-345.432255,-345.426553,-345.425609,-345.461824,8
5666,c1nc2c(o1)CC=C2,2.0249,64.33,-0.2112,-0.0152,0.196,0.098406,21.73,-361.489494,-361.483973,-361.483029,-361.51898,8
5667,c1c[nH]c2c1cc[nH]2,3.2982,69.1,-0.1761,0.0489,0.225,0.110597,25.074,-341.625447,-341.618991,-341.618047,-341.655651,8
5668,c1c[nH]c2c1nc[nH]2,5.1094,64.92,-0.1877,0.0338,0.2215,0.099479,23.473,-357.681193,-357.675129,-357.674184,-357.711056,8
5669,c1c[nH]c2c1cco2,1.3674,64.62,-0.1916,0.0307,0.2223,0.098838,22.95,-361.49514,-361.489405,-361.48846,-361.524647,8
5670,c1c[nH]c2c1nco2,3.2796,60.52,-0.2049,0.0111,0.2159,0.087395,21.673,-377.550678,-377.54513,-377.544186,-377.58011,8
5671,c1[nH]c2c(n1)nc[nH]2,6.9303,60.72,-0.2022,0.0194,0.2216,0.088262,21.92,-373.736699,-373.730994,-373.73005,-373.766269,8
5672,c1coc2c1nc[nH]2,2.8723,60.47,-0.2047,0.0169,0.2215,0.087538,21.451,-377.548533,-377.543091,-377.542147,-377.577858,8
5673,c1coc2c1cco2,1.289,60.16,-0.2089,0.0154,0.2243,0.086649,21.154,-381.361684,-381.35637,-381.355426,-381.390932,8
5674,c1coc2c1nco2,0.9277,56.1,-0.2235,-0.0038,0.2197,0.075132,19.926,-397.414827,-397.409699,-397.408755,-397.443987,8
5675,c1nc2c(o1)ocn2,2.324,52.06,-0.2412,-0.02,0.2211,0.063494,18.771,-413.467355,-413.462401,-413.461456,-413.496425,8
5676,c1cc2n(c1)CC=C2,1.8147,75.73,-0.1847,-0.0095,0.1751,0.12255,23.542,-325.572534,-325.566734,-325.56579,-325.60217,8
5677,c1c2n(cn1)CC=C2,3.875,70.57,-0.2032,-0.0213,0.182,0.111501,22.074,-341.629269,-341.623701,-341.622757,-341.658777,8
5678,c1cn2c(n1)C=CC2,3.8467,70.25,-0.2037,-0.0232,0.1805,0.111306,22.203,-341.6312,-341.625619,-341.624675,-341.6607,8
5679,c1cc2n(c1)C=CC2,1.5445,74.22,-0.1989,-0.0004,0.1986,0.122214,23.747,-325.569996,-325.56418,-325.563236,-325.599618,8
5680,c1cn2c(n1)CC=C2,3.3086,68.91,-0.2137,-0.0133,0.2004,0.11085,22.494,-341.628479,-341.622858,-341.621914,-341.657986,8
5681,c1c2n(cn1)C=CC2,3.7663,69.24,-0.2162,-0.0142,0.202,0.111178,22.251,-341.626448,-341.620866,-341.619921,-341.655955,8
5682,c1cn2ccnc2[nH]1,3.4998,64.6,-0.1954,0.0257,0.2211,0.099662,22.588,-357.687729,-357.68206,-357.681116,-357.717151,8
5683,c1cn2ccoc2n1,4.1656,60.29,-0.2208,0.002,0.2228,0.08746,20.746,-377.55284,-377.547608,-377.546664,-377.581994,8
5684,c1c[nH]c2c1CCC2,1.7476,74.85,-0.1876,0.0504,0.238,0.146466,25.784,-326.773526,-326.767069,-326.766125,-326.803911,8
5685,c1coc2c1CCC2,0.786,70.5,-0.2053,0.0249,0.2303,0.13398,24.352,-346.641032,-346.634821,-346.633877,-346.671367,8
5686,c1[nH]c2c(n1)CCC2,3.4956,70.44,-0.2039,0.0349,0.2388,0.135161,24.421,-342.83172,-342.82547,-342.824526,-342.86205,8
5687,c1nc2c(o1)CCC2,1.88,66.19,-0.2241,0.0071,0.2312,0.122603,23.133,-362.699722,-362.693659,-362.692715,-362.730082,8
5688,c1c[nH]c2c1NCC2,1.9035,71.48,-0.1642,0.0492,0.2134,0.135056,25.371,-342.807769,-342.801406,-342.800462,-342.837974,8
5689,c1coc2c1NCC2,1.3702,67.24,-0.1808,0.0239,0.2047,0.122659,23.816,-362.674443,-362.668387,-362.667443,-362.704517,8
5690,c1[nH]c2c(n1)NCC2,3.526,67.16,-0.1746,0.0333,0.2079,0.123839,23.914,-358.867811,-358.861699,-358.860754,-358.897885,8
5691,c1nc2c(o1)CCN2,2.1619,62.99,-0.1926,0.0054,0.1981,0.111306,22.559,-378.734431,-378.728549,-378.727605,-378.764434,8
5692,c1c[nH]c2c1CCN2,1.5286,71.09,-0.17,0.0552,0.2252,0.134989,25.394,-342.808753,-342.802358,-342.801414,-342.839049,8
5693,c1coc2c1CCN2,1.5175,67.28,-0.1758,0.0367,0.2126,0.122559,23.979,-362.677774,-362.671658,-362.670714,-362.707919,8
5694,c1nc2c(o1)NCC2,2.5241,63.24,-0.1918,0.0164,0.2082,0.111105,22.765,-378.734622,-378.728675,-378.727731,-378.76473,8
5695,c1c[nH]c2c1CCO2,0.5987,66.78,-0.1708,0.0611,0.2318,0.122134,24.729,-362.685924,-362.679511,-362.678567,-362.716465,8
5696,c1[nH]c2c(n1)CCO2,2.4206,62.71,-0.1858,0.0418,0.2275,0.110725,23.345,-378.740942,-378.734721,-378.733776,-378.77168,8
5697,c1c[nH]c2c1OCC2,2.9135,67.35,-0.1757,0.043,0.2187,0.122238,24.551,-362.683894,-362.677562,-362.676618,-362.714264,8
5698,c1coc2c1OCC2,0.8704,63.19,-0.1923,0.0178,0.2101,0.109772,23.022,-382.54932,-382.543257,-382.542313,-382.579705,8
5699,c1[nH]c2c(n1)OCC2,4.7455,62.98,-0.1883,0.0258,0.2141,0.111059,23.039,-378.743335,-378.737249,-378.736305,-378.773628,8
5700,c1nc2c(o1)CCO2,2.8712,58.91,-0.2065,-0.0021,0.2045,0.098458,21.714,-398.608563,-398.602658,-398.601714,-398.639002,8
5701,c1coc2c1CCO2,2.0086,62.67,-0.1871,0.0343,0.2214,0.109773,23.129,-382.553606,-382.547465,-382.546521,-382.584274,8
5702,c1nc2c(o1)OCC2,1.7415,58.73,-0.2038,0.0127,0.2165,0.098228,21.954,-398.608832,-398.602825,-398.601881,-398.639818,8
5703,c1nc2c(o1)CNC2,1.7993,62.59,-0.2194,0.002,0.2214,0.111012,22.646,-378.73043,-378.72431,-378.723366,-378.761172,8
5704,c1c[nH]c2c1OCO2,1.9521,59.51,-0.1711,0.0434,0.2144,0.097938,23.398,-398.591428,-398.585338,-398.584394,-398.621443,8
5705,c1coc2c1OCO2,0.7398,55.49,-0.1858,0.018,0.2037,0.085442,21.911,-418.455452,-418.449636,-418.448691,-418.485382,8
5706,c1[nH]c2c(n1)OCO2,3.6108,55.37,-0.1829,0.0244,0.2073,0.086527,22.028,-414.646401,-414.640527,-414.639582,-414.67634,8
5707,c1nc2c(o1)OCO2,1.6025,51.59,-0.1996,-0.005,0.1946,0.073847,20.761,-434.509703,-434.504034,-434.50309,-434.5396,8
5708,c1c[nH]c2c1COC2,2.7315,67.42,-0.1991,0.0411,0.2401,0.122197,24.257,-362.684717,-362.678336,-362.677391,-362.715354,8
5709,c1[nH]c2c(n1)COC2,3.8472,63.25,-0.2152,0.0242,0.2393,0.110862,22.896,-378.740848,-378.734716,-378.733772,-378.771284,8
5710,c1coc2c1COC2,1.4358,63.27,-0.217,0.0138,0.2308,0.109712,22.819,-382.550085,-382.544008,-382.543064,-382.580479,8
5711,c1nc2c(o1)COC2,1.3613,59.17,-0.2348,-0.0055,0.2293,0.098295,21.612,-398.606351,-398.600467,-398.599523,-398.636603,8
5712,c1c2c(c[nH]1)CCC2,1.495,74.65,-0.196,0.0456,0.2416,0.146502,25.858,-326.774105,-326.767717,-326.766773,-326.804326,8
5713,c1c2c(c[nH]1)NCC2,1.4716,71.36,-0.1704,0.0509,0.2213,0.134957,25.673,-342.811365,-342.804962,-342.804018,-342.841539,8
5714,c1c2c(c[nH]1)OCC2,1.9328,67.19,-0.1852,0.0448,0.23,0.122293,24.678,-362.68804,-362.681722,-362.680778,-362.718346,8
5715,c1c2c(co1)CCC2,1.2248,70.01,-0.214,0.0203,0.2343,0.134099,24.351,-346.641374,-346.635287,-346.634343,-346.67145,8
5716,c1c2c(co1)NCC2,1.9832,66.93,-0.19,0.0278,0.2178,0.122762,23.992,-362.679545,-362.673547,-362.672603,-362.709469,8
5717,c1c2c(co1)OCC2,2.0987,62.88,-0.2061,0.02,0.2261,0.110086,22.949,-382.554776,-382.548852,-382.547908,-382.58489,8
5718,c1c2c(c[nH]1)OCO2,1.7279,59.79,-0.1928,0.0429,0.2357,0.098158,23.318,-398.599994,-398.593919,-398.592975,-398.630022,8
5719,c1c2c(co1)OCO2,1.1211,55.69,-0.2199,0.0224,0.2423,0.085962,21.549,-418.466457,-418.460767,-418.459822,-418.496387,8
5720,c1c2c(c[nH]1)COC2,3.3571,67.31,-0.2081,0.0358,0.2439,0.122156,24.292,-362.687351,-362.680898,-362.679954,-362.718831,8
5721,c1c2c(co1)COC2,0.6859,62.83,-0.2269,0.0094,0.2363,0.109837,22.796,-382.552788,-382.546734,-382.54579,-382.583305,8
5722,c1cc2n(c1)CCC2,2.173,74.86,-0.1915,0.0525,0.244,0.146537,25.051,-326.777356,-326.771076,-326.770132,-326.807616,8
5723,c1cc2n(c1)CCN2,2.7455,71.1,-0.1768,0.0542,0.2311,0.134968,24.694,-342.81308,-342.806828,-342.805883,-342.843352,8
5724,c1cc2n(c1)CCO2,2.9176,67.1,-0.1811,0.0515,0.2326,0.122294,23.795,-362.689234,-362.683111,-362.682167,-362.719442,8
5725,c1cn2c(n1)CCC2,3.8377,70.03,-0.2107,0.0405,0.2512,0.135316,23.76,-342.837633,-342.831537,-342.830593,-342.867819,8
5726,c1cn2c(n1)OCC2,4.9028,62.18,-0.2027,0.0402,0.2429,0.111194,22.355,-378.751479,-378.745556,-378.744612,-378.781634,8
5727,c1c2n(cn1)CCC2,4.2875,69.94,-0.211,0.039,0.25,0.135528,23.611,-342.834686,-342.828633,-342.827689,-342.864828,8
5728,c1c2n(cn1)CCO2,4.7956,62.62,-0.2005,0.0355,0.236,0.111232,22.316,-378.744723,-378.738841,-378.737896,-378.774802,8
5729,N=C1OC=C2CCN12,3.8229,65.35,-0.1917,0.0233,0.215,0.109253,24.132,-378.702383,-378.696072,-378.695128,-378.732869,8
5730,c1c2n(c(=O)[nH]1)CC2,4.2372,64.27,-0.1864,0.0414,0.2278,0.109637,24.496,-378.740893,-378.734218,-378.733274,-378.772787,8
5731,c1c2n(c(=O)o1)CC2,5.5337,60.25,-0.2101,0.021,0.2312,0.0973,22.955,-398.61075,-398.604489,-398.603545,-398.641918,8
5732,Cc1ccn2c1CC2,1.8837,76.92,-0.1918,0.0584,0.2502,0.143786,27.185,-326.734122,-326.7267,-326.725755,-326.766628,8
5733,Cc1c2n(cn1)CC2,3.7455,72.56,-0.2067,0.0442,0.2508,0.132692,25.827,-342.793927,-342.786854,-342.78591,-342.82559,8
5734,c1cn2c(c1N)CC2,1.5633,73.47,-0.1696,0.0535,0.2231,0.133094,26.939,-342.776524,-342.769355,-342.768411,-342.80813,8
5735,c1nc(c2n1CC2)N,3.3285,69.26,-0.1792,0.0442,0.2234,0.122141,25.47,-358.840226,-358.833431,-358.832487,-358.871273,8
5736,c1cn2c(c1O)CC2,1.4328,69.19,-0.1808,0.0544,0.2351,0.120425,26.065,-362.654437,-362.647394,-362.64645,-362.68696,8
5737,c1nc(c2n1CC2)O,3.0721,64.94,-0.1923,0.0381,0.2303,0.109916,24.231,-378.720911,-378.714506,-378.713561,-378.751532,8
5738,Cc1ccc2n1CC2,2.0193,76.98,-0.1869,0.0563,0.2432,0.143883,27.069,-326.736512,-326.729195,-326.728251,-326.76851,8
5739,c1cc(n2c1CC2)N,1.5784,73.19,-0.1717,0.0576,0.2292,0.133153,26.753,-342.779527,-342.772415,-342.77147,-342.810991,8
5740,c1cc(n2c1CC2)O,0.8806,68.84,-0.1755,0.0612,0.2367,0.12059,25.93,-362.657494,-362.650607,-362.649663,-362.688691,8
5741,c1c(n2c(n1)CC2)O,2.7631,64.23,-0.1941,0.0481,0.2422,0.109233,24.672,-378.714755,-378.708059,-378.707115,-378.745943,8
5742,c1c2n(c(n1)O)CC2,2.6559,64.35,-0.1957,0.0585,0.2542,0.109978,24.15,-378.723978,-378.71755,-378.716606,-378.754766,8
5743,CC1CC2=CC=CN12,2.2364,75.73,-0.1943,0.0549,0.2493,0.144192,26.81,-326.735993,-326.729042,-326.728098,-326.767288,8
5744,CC1CC2=CN=CN12,4.2829,71.1,-0.2134,0.0425,0.256,0.13315,25.375,-342.792718,-342.786031,-342.785087,-342.823667,8
5745,CC1CC2=NC=CN12,3.9941,70.86,-0.2137,0.0427,0.2564,0.132853,25.568,-342.794216,-342.787452,-342.786508,-342.825408,8
5746,CC1CN2C=CC=C12,2.043,75.97,-0.1953,0.054,0.2493,0.144342,26.739,-326.732943,-326.725944,-326.724999,-326.764333,8
5747,CC1CN2C=CN=C12,3.6513,71.08,-0.2144,0.0422,0.2566,0.133005,25.497,-342.791166,-342.784336,-342.783392,-342.8225,8
5748,CC1CN2C=NC=C12,4.1007,71.34,-0.2146,0.0407,0.2553,0.133301,25.311,-342.789618,-342.782898,-342.781954,-342.820609,8
5749,OC1CN2C=CC=C12,1.4728,68.91,-0.2081,0.0342,0.2422,0.121047,25.322,-362.657305,-362.650705,-362.64976,-362.688177,8
5750,OC1CN2C=CN=C12,3.4715,64.12,-0.2262,0.0205,0.2467,0.109592,24.153,-378.713593,-378.707141,-378.706196,-378.744402,8
5751,OC1CN2C=NC=C12,2.8576,64.19,-0.2271,0.0235,0.2506,0.109882,23.961,-378.713001,-378.706624,-378.705679,-378.74368,8
5752,C1C2C1C1=CC=CN21,1.823,71.44,-0.1987,0.0218,0.2205,0.12178,23.277,-325.492258,-325.486594,-325.485649,-325.521764,8
5753,C1C2C1C1=CN=CN21,3.9886,67.08,-0.2166,0.0144,0.2309,0.110426,22.079,-341.547911,-341.542368,-341.541424,-341.577471,8
5754,C1C2C1C1=NC=CN21,3.4814,66.34,-0.2185,0.006,0.2246,0.110351,22.055,-341.549408,-341.543922,-341.542978,-341.578812,8
5755,c1cc([nH]c1)C2CC2,1.8349,75.12,-0.1941,0.0446,0.2388,0.144735,27.217,-326.750663,-326.743599,-326.742655,-326.782585,8
5756,c1cc(oc1)C2CC2,0.4695,72.51,-0.2036,0.0218,0.2254,0.132167,25.897,-346.622079,-346.61532,-346.614375,-346.65343,8
5757,c1c([nH]cn1)C2CC2,3.7549,70.65,-0.2139,0.0312,0.2451,0.133571,25.761,-342.810008,-342.803178,-342.802234,-342.841728,8
5758,c1c(ocn1)C2CC2,2.2922,68.09,-0.2243,0.0057,0.23,0.120937,24.556,-362.682535,-362.675961,-362.675017,-362.713812,8
5759,c1cnc([nH]1)C2CC2,3.2875,71.89,-0.2058,0.0375,0.2433,0.1334,25.939,-342.814524,-342.807684,-342.806739,-342.846302,8
5760,c1coc(n1)C2CC2,1.1129,68.01,-0.2258,0.0101,0.2359,0.120854,24.613,-362.68516,-362.678548,-362.677604,-362.716769,8
5761,c1cc([nH]c1)N2CC2,1.7436,72.3,-0.1812,0.0516,0.2328,0.132812,26.485,-342.784262,-342.777358,-342.776414,-342.815749,8
5762,c1cc(oc1)N2CC2,0.8894,68.88,-0.2099,0.0186,0.2285,0.120237,24.959,-362.654322,-362.647717,-362.646773,-362.68574,8
5763,c1c(ocn1)N2CC2,2.7384,64.54,-0.2319,0.0021,0.234,0.108991,23.638,-378.713958,-378.70754,-378.706595,-378.74525,8
5764,c1cnc([nH]1)N2CC2,2.0897,67.95,-0.2103,0.037,0.2473,0.121667,24.888,-358.850198,-358.843533,-358.842589,-358.882384,8
5765,c1coc(n1)N2CC2,1.5527,64.38,-0.2171,0.0148,0.2319,0.109217,23.619,-378.719135,-378.712723,-378.711779,-378.750291,8
5766,C1NC1C1=CC=CN1,3.2071,72.6,-0.1915,0.0423,0.2338,0.133388,26.365,-342.789384,-342.782445,-342.781501,-342.821102,8
5767,C1NC1C1=CC=CO1,1.7547,69.13,-0.2108,0.0152,0.226,0.120961,24.881,-362.659004,-362.652391,-362.651447,-362.690291,8
5768,C1NC1C1=CN=CN1,5.0782,67.95,-0.2115,0.029,0.2404,0.122291,24.855,-358.848126,-358.841453,-358.840509,-358.879539,8
5769,C1NC1C1=CN=CO1,2.7714,64.61,-0.2319,-0.0002,0.2316,0.109751,23.536,-378.719243,-378.712821,-378.711877,-378.75042,8
5770,C1NC1C1=NC=CN1,2.8484,67.79,-0.2106,0.0312,0.2418,0.122468,24.724,-358.855563,-358.849028,-358.848084,-358.886564,8
5771,C1NC1C1=NC=CO1,2.2006,64.34,-0.2353,-0.0002,0.2351,0.109502,23.672,-378.719826,-378.71334,-378.712396,-378.75138,8
5772,C1OC1C1=CC=CN1,2.9397,69.06,-0.2004,0.0306,0.231,0.120579,25.555,-362.671149,-362.664319,-362.663375,-362.702821,8
5773,C1OC1C1=CC=CO1,1.9942,65.28,-0.2222,0.0016,0.2238,0.108252,24.036,-382.54089,-382.534407,-382.533462,-382.572035,8
5774,C1OC1C1=CN=CN1,4.4703,64.33,-0.2204,0.0187,0.2391,0.109371,24.099,-378.729081,-378.722486,-378.721542,-378.760537,8
5775,C1OC1C1=CN=CO1,1.952,60.77,-0.2448,-0.0138,0.231,0.096989,22.715,-398.600314,-398.594014,-398.59307,-398.631367,8
5776,C1OC1C1=NC=CN1,2.4599,64.09,-0.2205,0.0176,0.2381,0.109561,24.0,-378.735095,-378.728637,-378.727693,-378.766074,8
5777,C1OC1C1=NC=CO1,2.2256,60.68,-0.2447,-0.0136,0.2311,0.096753,22.845,-398.600315,-398.593953,-398.593009,-398.631705,8
5778,c1c[nH]cc1C2CC2,1.6766,74.94,-0.1932,0.0459,0.2392,0.144536,27.469,-326.747922,-326.740796,-326.739852,-326.78034,8
5779,c1c(nc[nH]1)C2CC2,3.2198,70.88,-0.2071,0.0326,0.2397,0.133192,26.067,-342.809847,-342.802954,-342.80201,-342.842138,8
5780,c1cocc1C2CC2,0.8292,70.05,-0.2178,0.0232,0.241,0.132204,25.875,-346.615959,-346.609148,-346.608204,-346.647718,8
5781,c1c(nco1)C2CC2,1.3152,66.14,-0.2336,0.0064,0.24,0.120811,24.635,-362.678772,-362.672133,-362.671189,-362.710577,8
5782,c1c[nH]cc1N2CC2,2.1751,71.75,-0.183,0.05,0.2331,0.13269,26.648,-342.781207,-342.774261,-342.773317,-342.812699,8
5783,c1c(nc[nH]1)N2CC2,2.8809,67.92,-0.2137,0.0322,0.2459,0.121605,24.964,-358.84623,-358.839611,-358.838667,-358.877701,8
5784,c1cocc1N2CC2,1.4343,67.46,-0.2028,0.0236,0.2264,0.120372,25.02,-362.648926,-362.64232,-362.641376,-362.68011,8
5785,c1c(nco1)N2CC2,0.2887,63.61,-0.2357,0.0029,0.2386,0.109112,23.598,-378.714238,-378.707859,-378.706915,-378.745486,8
5786,C1NC1C1=CNC=C1,0.7409,71.5,-0.1963,0.0498,0.2461,0.133549,26.362,-342.789536,-342.782648,-342.781704,-342.821022,8
5787,C1NC1C1=CNC=N1,1.9865,67.36,-0.2115,0.0349,0.2465,0.122238,24.96,-358.851278,-358.844632,-358.843688,-358.882568,8
5788,C1NC1C1=COC=C1,2.103,66.99,-0.2156,0.0225,0.2381,0.12109,24.862,-362.656657,-362.65005,-362.649106,-362.687948,8
5789,C1NC1C1=COC=N1,0.9236,62.89,-0.2333,0.0055,0.2387,0.109708,23.61,-378.719602,-378.713176,-378.712232,-378.7508,8
5790,C1OC1C1=CNC=C1,2.396,67.71,-0.2051,0.0396,0.2447,0.120759,25.54,-362.671851,-362.66508,-362.664136,-362.703224,8
5791,C1OC1C1=CNC=N1,3.3206,63.56,-0.2212,0.0257,0.2469,0.109411,24.154,-378.732762,-378.726225,-378.72528,-378.763967,8
5792,C1OC1C1=COC=C1,1.9337,63.22,-0.2248,0.0129,0.2377,0.108259,24.075,-382.538018,-382.531514,-382.530569,-382.569229,8
5793,C1OC1C1=COC=N1,1.1261,59.14,-0.2439,-0.0038,0.2401,0.09688,22.817,-398.600091,-398.593774,-398.59283,-398.631176,8
5794,c1ccn(c1)C2CC2,2.0297,75.05,-0.201,0.0444,0.2455,0.144278,26.888,-326.740004,-326.733072,-326.732128,-326.771854,8
5795,c1cn(cn1)C2CC2,4.015,70.21,-0.2193,0.0296,0.249,0.133074,25.456,-342.79899,-342.792204,-342.79126,-342.831949,8
5796,CC(=O)CC(C)(C)C,2.4565,78.49,-0.2408,-0.0111,0.2297,0.196122,37.846,-350.243116,-350.232693,-350.231749,-350.279646,8
5797,CC(=O)CC(C)(C)O,3.4214,71.49,-0.2512,-0.0248,0.2264,0.173263,35.968,-386.177263,-386.167492,-386.166547,-386.211551,8
5798,CC(=O)NC(C)(C)C,3.3972,75.78,-0.2369,0.0367,0.2737,0.185658,37.342,-366.315355,-366.305021,-366.304077,-366.351217,8
5799,CC(=O)OC(C)(C)C,1.8529,71.84,-0.2588,0.0199,0.2787,0.173001,36.077,-386.197685,-386.187637,-386.186693,-386.232446,8
5800,CC(C)(C)CC(=O)N,3.3959,75.0,-0.2433,0.0309,0.2743,0.186012,37.496,-366.314543,-366.304315,-366.303371,-366.350085,8
5801,CC(C)(C)NC(=O)N,3.3992,71.92,-0.2426,0.0578,0.3004,0.175617,36.65,-382.376735,-382.367034,-382.36609,-382.410296,8
5802,CC(C)(C)OC(=O)N,2.2749,68.15,-0.2589,0.0586,0.3175,0.16287,35.611,-402.262218,-402.252629,-402.251685,-402.295812,8
5803,CC(C)([NH3+])CC([O-])=O,14.4177,74.01,-0.17,-0.0231,0.1469,0.163277,34.845,-402.176006,-402.166633,-402.165689,-402.209717,8
5804,CC(C)(CC(=O)N)O,4.7178,68.08,-0.2473,0.0182,0.2655,0.163285,35.41,-402.250478,-402.24094,-402.239996,-402.284466,8
5805,CC(C)CC(C)(C)C,0.0861,88.38,-0.2949,0.0729,0.3679,0.243923,41.242,-315.490854,-315.479996,-315.479051,-315.525805,8
5806,CC(C)CC(C)(C)O,1.5429,81.74,-0.2603,0.0631,0.3234,0.220088,40.239,-351.422914,-351.412226,-351.411282,-351.457936,8
5807,CC(C)OC(C)(C)C,1.0465,82.04,-0.2397,0.0738,0.3135,0.21929,40.227,-351.420082,-351.409289,-351.408345,-351.45529,8
5808,CC(O)CC(C)(C)C,1.3192,81.48,-0.2582,0.0656,0.3238,0.220301,40.087,-351.42026,-351.409639,-351.408695,-351.455149,8
5809,CC(O)CC(C)(C)O,2.0767,74.63,-0.2523,0.0643,0.3167,0.196642,39.023,-387.346559,-387.336134,-387.33519,-387.381209,8
5810,CC(C)(C)C(C)(C)C,0.0002,87.19,-0.2935,0.0697,0.3632,0.243736,42.103,-315.485896,-315.475287,-315.474343,-315.519483,8
5811,CC(C)(C)C(C)(C)O,1.3452,80.52,-0.2599,0.064,0.3239,0.219327,41.417,-351.419859,-351.40909,-351.408145,-351.454361,8
5812,CC(C)(C(C)(C)O)O,0.0,73.74,-0.2567,0.0675,0.3242,0.195513,40.467,-387.35237,-387.341734,-387.34079,-387.386325,8
5813,CC1(CC(C1)(C)C)C,0.0,85.11,-0.2712,0.0731,0.3443,0.221287,37.68,-314.281534,-314.271787,-314.270842,-314.317095,8
5814,CC1(CC(O1)(C)C)C,1.4541,78.12,-0.2372,0.0763,0.3135,0.197218,36.458,-350.218079,-350.208585,-350.207641,-350.251252,8
5815,CC1(CC(C1)(C)O)C,1.321,78.32,-0.2511,0.0706,0.3218,0.197859,36.524,-350.210567,-350.201259,-350.200315,-350.243425,8
5816,CC1(O)CC(C)(O)C1,0.4425,71.25,-0.2498,0.0703,0.3201,0.174112,35.487,-386.139359,-386.130298,-386.129354,-386.17191,8
5817,CC(C#C)C(C)(C)C,0.5563,83.39,-0.2582,0.0544,0.3126,0.196615,38.833,-313.051001,-313.040779,-313.039835,-313.084948,8
5818,CC(C#C)C(C)(C)O,1.2906,76.22,-0.2596,0.0558,0.3154,0.172779,37.829,-348.981874,-348.971809,-348.970865,-349.015662,8
5819,CC(C#N)C(C)(C)C,3.9167,78.09,-0.3095,0.0366,0.346,0.186498,36.681,-329.160652,-329.150801,-329.149857,-329.194458,8
5820,CC(C#N)C(C)(C)O,4.9798,71.28,-0.2815,0.0338,0.3152,0.162597,35.64,-365.088522,-365.078831,-365.077887,-365.122357,8
5821,CC(C)(C)C(N)C#N,2.7515,74.85,-0.2673,0.0284,0.2958,0.175526,36.322,-345.2051,-345.195313,-345.194369,-345.238758,8
5822,CC(C)(C)C(O)C#C,1.3056,76.24,-0.2622,0.0313,0.2935,0.172966,37.652,-348.976539,-348.966519,-348.965575,-349.01022,8
5823,CC(C)(C)C(O)C#N,3.2494,71.1,-0.2954,0.012,0.3074,0.162638,35.599,-365.083557,-365.073895,-365.072951,-365.117109,8
5824,CC(C)(O)C(N)C#N,5.6228,67.76,-0.2577,0.026,0.2837,0.15149,35.378,-381.131358,-381.121677,-381.120733,-381.164999,8
5825,CC(C)(O)C(O)C#C,1.8108,69.41,-0.2614,0.0333,0.2946,0.148805,36.828,-384.903731,-384.893698,-384.892754,-384.937621,8
5826,CC(C)(O)C(O)C#N,3.8194,64.37,-0.2765,0.0118,0.2883,0.138777,34.557,-401.010403,-401.000896,-400.999952,-401.043906,8
5827,CC(C)(C)C(=O)C#C,2.7488,74.38,-0.258,-0.0555,0.2025,0.149584,34.984,-347.794788,-347.785173,-347.784229,-347.828725,8
5828,CC(C)(C)C(=O)C#N,3.7095,69.13,-0.2889,-0.083,0.2059,0.138991,33.21,-363.896239,-363.886898,-363.885954,-363.930036,8
5829,CC(C)(C(=O)C#C)O,2.5881,67.96,-0.2615,-0.0597,0.2018,0.125496,33.974,-383.71973,-383.710193,-383.709249,-383.755873,8
5830,CC(C)(C(=O)C#N)O,3.3339,62.29,-0.281,-0.0901,0.1909,0.115012,32.184,-399.82246,-399.813279,-399.812335,-399.856441,8
5831,CC(C)(C)C(=O)C=O,4.1621,68.64,-0.2432,-0.0905,0.1527,0.149293,34.089,-384.960989,-384.951318,-384.950373,-384.995735,8
5832,CC(C)(C(=O)C=O)O,1.1422,61.45,-0.2479,-0.1049,0.1429,0.126274,32.439,-420.898031,-420.888934,-420.88799,-420.931554,8
5833,CC(C)(C)C(O)C=O,2.2296,71.34,-0.2704,-0.0383,0.2321,0.17337,35.788,-386.159671,-386.150013,-386.149069,-386.193412,8
5834,CC(C)(O)C(O)C=O,2.5877,64.24,-0.2647,-0.034,0.2307,0.14962,34.762,-422.090665,-422.081166,-422.080222,-422.124263,8
5835,CC(C=O)C(C)(C)C,2.7159,78.21,-0.2427,-0.0194,0.2234,0.196272,37.8,-350.226708,-350.216296,-350.215352,-350.262634,8
5836,CC(C=O)C(C)(C)O,2.9796,71.2,-0.2435,-0.0162,0.2273,0.172547,36.723,-386.157576,-386.147421,-386.146477,-386.192267,8
5837,CC(C)(C)N(C)C=O,4.0812,75.94,-0.2358,0.0352,0.271,0.186735,36.118,-366.29295,-366.283191,-366.282247,-366.327163,8
5838,CC(C)(C)C(=O)CO,3.7822,71.34,-0.2371,-0.0075,0.2295,0.173102,36.534,-386.155071,-386.144968,-386.144024,-386.189783,8
5839,CC(C)(C(=O)CO)O,3.8748,64.48,-0.263,-0.0254,0.2376,0.149467,35.094,-422.09598,-422.086229,-422.085284,-422.130619,8
5840,CCC(=O)C(C)(C)C,2.4765,78.14,-0.2358,-0.0063,0.2295,0.196652,37.825,-350.241733,-350.231326,-350.230382,-350.276906,8
5841,CCC(=O)C(C)(C)O,2.466,71.42,-0.2393,-0.0085,0.2308,0.172599,36.868,-386.172343,-386.162089,-386.161145,-386.207618,8
5842,CC(C)(C)C(=O)NC,3.3107,75.92,-0.2377,0.039,0.2767,0.186424,36.966,-366.309192,-366.298939,-366.297994,-366.34438,8
5843,CC(C)(C(=O)NC)O,2.6648,68.82,-0.2321,0.0374,0.2695,0.162916,35.608,-402.242891,-402.232929,-402.231985,-402.27746,8
5844,CC(C)(C)C(=O)OC,1.7153,71.53,-0.2624,0.0183,0.2807,0.17386,35.712,-386.188291,-386.178203,-386.177259,-386.223234,8
5845,CC(C)(C(=O)OC)O,3.0189,64.75,-0.2638,0.0177,0.2815,0.149875,34.733,-422.110392,-422.100476,-422.099532,-422.145093,8
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5847,CC(C)(O)C(O)CO,2.1438,67.0,-0.2558,0.0587,0.3145,0.174481,36.715,-423.277912,-423.26819,-423.267246,-423.311462,8
5848,CC(CO)C(C)(C)C,1.3166,80.95,-0.2615,0.0758,0.3373,0.220599,40.103,-351.410842,-351.400149,-351.399205,-351.445572,8
5849,CC(CO)C(C)(C)O,2.6043,74.17,-0.2616,0.0665,0.3281,0.196791,39.071,-387.341548,-387.330963,-387.330019,-387.376607,8
5850,CCC(C)C(C)(C)C,0.0397,88.01,-0.2933,0.0754,0.3687,0.244084,41.335,-315.488437,-315.477545,-315.476601,-315.523304,8
5851,CCC(C)C(C)(C)O,1.2664,81.06,-0.2581,0.0685,0.3266,0.220336,40.264,-351.421074,-351.410365,-351.40942,-351.455793,8
5852,CCC(O)C(C)(C)C,1.4242,81.11,-0.259,0.0675,0.3265,0.220411,40.213,-351.419918,-351.409218,-351.408274,-351.454588,8
5853,CCC(O)C(C)(C)O,0.182,74.05,-0.2462,0.0661,0.3123,0.196555,39.206,-387.35057,-387.340011,-387.339067,-387.385108,8
5854,COC(C)C(C)(C)C,1.0237,81.63,-0.2478,0.0761,0.324,0.219728,39.917,-351.410329,-351.399491,-351.398546,-351.445386,8
5855,COC(C)C(C)(C)O,1.4421,74.52,-0.2482,0.0703,0.3185,0.196123,38.815,-387.340088,-387.32946,-387.328516,-387.375026,8
5856,CC#CCC(C)(C)C,0.1924,86.93,-0.2408,0.0571,0.2979,0.196653,38.343,-313.065323,-313.054593,-313.053649,-313.101962,8
5857,CC#CCC(C)(C)O,1.3104,79.98,-0.2375,0.0564,0.294,0.172898,37.324,-348.992055,-348.981499,-348.980555,-349.028173,8
5858,CC(C)(C)C#CC#C,1.2162,90.47,-0.2394,-0.0069,0.2325,0.150203,35.549,-310.629561,-310.619936,-310.618992,-310.663367,8
5859,CC(C)(C)C#CC#N,5.3939,83.03,-0.2811,-0.0337,0.2474,0.140145,33.197,-326.730817,-326.721598,-326.720654,-326.764462,8
5860,CC(C)(C#CC#C)O,2.0833,82.8,-0.2428,-0.0167,0.2261,0.126278,34.424,-346.551582,-346.542172,-346.541228,-346.585215,8
5861,CC(C)(C#CC#N)O,5.9719,75.35,-0.2818,-0.0441,0.2377,0.116011,32.229,-362.651824,-362.642743,-362.641798,-362.685403,8
5862,CC(C)(C)C#CC=O,3.8623,80.23,-0.2619,-0.0567,0.2051,0.150127,34.251,-347.79565,-347.785758,-347.784813,-347.831729,8
5863,CC(C)(C#CC=O)O,3.9935,72.9,-0.2658,-0.0602,0.2055,0.126177,33.224,-383.718167,-383.708531,-383.707587,-383.753067,8
5864,CC(C)(C)CCC#C,0.8851,84.44,-0.2564,0.058,0.3144,0.196802,38.23,-313.051121,-313.040851,-313.039907,-313.085993,8
5865,CC(C)(C)CCC#N,4.3006,79.28,-0.3109,0.0387,0.3496,0.186677,36.071,-329.16033,-329.150452,-329.149508,-329.194988,8
5866,CC(C)(C)NCC#N,4.4367,76.2,-0.2421,0.0263,0.2684,0.175079,35.563,-345.195733,-345.185965,-345.185021,-345.23028,8
5867,CC(C)(C)OCC#C,1.4619,77.94,-0.2494,0.0388,0.2883,0.172351,36.875,-348.967595,-348.957484,-348.95654,-349.002637,8
5868,CC(C)(C)OCC#N,3.8238,71.82,-0.2799,0.0172,0.2971,0.16238,34.714,-365.075124,-365.065565,-365.064621,-365.10925,8
5869,CC(C)(CCC#C)O,1.372,77.38,-0.2529,0.0576,0.3105,0.173102,37.13,-348.98173,-348.971715,-348.970771,-349.016183,8
5870,CC(C)(CCC#N)O,5.4386,72.36,-0.2806,0.0405,0.3211,0.162942,35.017,-365.09112,-365.081461,-365.080517,-365.125473,8
5871,CC(C)(C)CCC=O,2.8721,79.58,-0.2476,-0.0181,0.2295,0.196879,36.893,-350.228929,-350.218738,-350.217793,-350.264263,8
5872,CC(C)(C)CNC=O,3.5399,75.73,-0.25,0.0312,0.2812,0.186902,36.01,-366.30368,-366.293825,-366.292881,-366.338266,8
5873,CC(C)(C)COC=O,3.9496,72.65,-0.2777,0.0091,0.2869,0.17384,34.984,-386.176398,-386.166605,-386.165661,-386.211202,8
5874,CC(C)(C)OCC=O,3.1413,72.32,-0.2532,-0.0238,0.2294,0.17199,35.847,-386.149455,-386.139216,-386.138272,-386.185667,8
5875,CC(C)(CCC=O)O,3.1944,72.79,-0.2472,-0.0169,0.2303,0.173126,35.778,-386.159601,-386.149668,-386.148724,-386.194555,8
5876,CC(C)(CNC=O)O,3.6017,69.29,-0.2473,0.0343,0.2817,0.163226,34.713,-402.234896,-402.225311,-402.224366,-402.26945,8
5877,CC(C)(O)COC=N,2.3719,70.06,-0.2554,0.0237,0.2791,0.162823,34.584,-402.203044,-402.193496,-402.192552,-402.237368,8
5878,CC(C)(COC=O)O,3.5806,65.49,-0.2796,0.006,0.2856,0.150008,33.998,-422.103913,-422.094261,-422.093317,-422.138704,8
5879,CC(C)(C)OC=NC,3.1018,79.95,-0.2407,0.0331,0.2737,0.184683,36.931,-366.272608,-366.262339,-366.261395,-366.307468,8
5880,CC(C)(C)C#CCO,1.2816,81.01,-0.2406,0.0369,0.2775,0.173578,36.963,-348.978277,-348.967804,-348.96686,-349.014457,8
5881,CC(C)(C#CCO)O,2.1313,73.33,-0.256,0.0333,0.2893,0.149982,35.762,-384.904806,-384.894656,-384.893712,-384.940548,8
5882,CCC#CC(C)(C)C,0.1425,88.0,-0.2393,0.0629,0.3022,0.197328,38.19,-313.063538,-313.052927,-313.051982,-313.09943,8
5883,CCC#CC(C)(C)O,1.6834,80.77,-0.2467,0.0465,0.2932,0.173472,37.131,-348.989996,-348.979558,-348.978614,-349.026049,8
5884,CC(C)(C)N=COC,2.6755,80.05,-0.2438,0.0268,0.2706,0.184984,36.826,-366.26608,-366.255729,-366.254785,-366.301573,8
5885,CC(C)(C)CCCO,1.3123,81.91,-0.2616,0.075,0.3366,0.220633,39.526,-351.414616,-351.403808,-351.402864,-351.450229,8
5886,CC(C)(C)OCCO,2.4239,75.06,-0.2564,0.0704,0.3269,0.197081,37.652,-387.341138,-387.330841,-387.329896,-387.37661,8
5887,CC(C)(CCCO)O,1.6556,75.05,-0.2581,0.0652,0.3233,0.197049,38.425,-387.344368,-387.333762,-387.332818,-387.37983,8
5888,CCCCC(C)(C)C,0.0303,89.15,-0.296,0.0764,0.3724,0.244064,40.802,-315.494427,-315.48342,-315.482476,-315.530094,8
5889,CCCCC(C)(C)O,1.3507,82.29,-0.2598,0.0663,0.3261,0.220478,39.69,-351.424364,-351.413561,-351.412617,-351.459929,8
5890,CCCOC(C)(C)C,0.926,82.62,-0.2439,0.081,0.3248,0.219822,39.508,-351.417561,-351.406634,-351.40569,-351.453662,8
5891,CCOCC(C)(C)C,0.8989,82.83,-0.2497,0.0789,0.3286,0.220119,39.121,-351.416447,-351.405627,-351.404683,-351.452117,8
5892,CCOCC(C)(C)O,2.1838,75.79,-0.2544,0.0785,0.333,0.19685,37.738,-387.347303,-387.336872,-387.335927,-387.382548,8
5893,CC(C)(C)CCOC,0.9955,82.66,-0.2492,0.0732,0.3224,0.220223,39.045,-351.407117,-351.3963,-351.395356,-351.442899,8
5894,CC(C)(CCOC)O,0.331,75.57,-0.2477,0.064,0.3117,0.196716,37.888,-387.337308,-387.326756,-387.325812,-387.372713,8
5895,CC#CC(C)(C)C#C,0.7471,82.64,-0.2465,0.0397,0.2862,0.149495,35.917,-310.616182,-310.605987,-310.605043,-310.652158,8
5896,CC#CC(C)(C)C#N,4.1778,77.39,-0.2648,0.02,0.2848,0.139216,33.856,-326.724569,-326.714714,-326.71377,-326.760404,8
5897,CC#CC(C)(N)C#N,4.8986,74.08,-0.2565,0.0115,0.268,0.128279,33.391,-342.765902,-342.75618,-342.755236,-342.801382,8
5898,CC#CC(C)(O)C#C,1.7643,75.61,-0.2525,0.0195,0.2721,0.125763,34.674,-346.539869,-346.529942,-346.528998,-346.575507,8
5899,CC#CC(C)(O)C#N,4.1247,70.54,-0.2759,-0.0008,0.275,0.115399,32.647,-362.646537,-362.63697,-362.636026,-362.681896,8
5900,CC#CC(C)(C)C=O,2.7734,77.97,-0.2411,-0.0237,0.2174,0.149431,34.754,-347.799571,-347.789333,-347.788389,-347.83629,8
5901,CC#CC(C)(O)C=O,3.6651,70.98,-0.2456,-0.0326,0.213,0.125354,33.845,-383.722847,-383.712711,-383.711767,-383.759113,8
5902,CC(C)(CC#C)C#C,0.1669,79.54,-0.2575,0.0377,0.2952,0.149583,35.698,-310.609538,-310.599995,-310.599051,-310.642967,8
5903,CC(C)(CC#C)C#N,3.6028,74.0,-0.2796,0.021,0.3005,0.139371,33.588,-326.717834,-326.70864,-326.707696,-326.751103,8
5904,CC(C)(CC#N)C#C,3.3977,74.21,-0.2782,0.0182,0.2964,0.139345,33.568,-326.717731,-326.708556,-326.707611,-326.751026,8
5905,CC(C)(CC#N)C#N,0.8032,68.8,-0.3298,0.0004,0.3302,0.129062,31.525,-342.824129,-342.815291,-342.814347,-342.857262,8
5906,CC(N)(CC#C)C#N,2.5013,70.87,-0.2668,0.0202,0.287,0.128303,33.227,-342.760777,-342.751651,-342.750707,-342.794069,8
5907,CC(N)(CC#N)C#C,4.6399,71.03,-0.2587,0.0194,0.2781,0.128431,33.129,-342.761297,-342.752211,-342.751266,-342.794556,8
5908,CC(N)(CC#N)C#N,0.6923,65.42,-0.2805,-0.0055,0.275,0.117983,31.139,-358.866376,-358.85767,-358.856725,-358.89938,8
5909,CC(O)(CC#C)C#C,1.3511,72.54,-0.2589,0.0282,0.2872,0.125707,34.551,-346.533671,-346.524312,-346.523368,-346.567076,8
5910,CC(O)(CC#C)C#N,2.9417,67.19,-0.2802,0.0091,0.2893,0.115338,32.506,-362.639964,-362.630947,-362.630003,-362.673227,8
5911,CC(O)(CC#N)C#C,4.5874,67.36,-0.2851,0.0104,0.2955,0.115468,32.415,-362.641525,-362.632549,-362.631604,-362.674759,8
5912,CC(O)(CC#N)C#N,0.8795,62.16,-0.321,-0.0099,0.311,0.105074,30.403,-378.745558,-378.736936,-378.735992,-378.778609,8
5913,CC(C)(CC#C)C=O,2.2844,73.63,-0.2524,-0.0249,0.2275,0.149507,34.47,-347.789926,-347.780394,-347.77945,-347.823891,8
5914,CC(C)(CC#N)C=O,3.0992,68.6,-0.2695,-0.0392,0.2303,0.139274,32.353,-363.898446,-363.889284,-363.88834,-363.932277,8
5915,CC(O)(CC#C)C=O,2.3899,66.65,-0.257,-0.0326,0.2244,0.125636,33.34,-383.717034,-383.707685,-383.706741,-383.751142,8
5916,CC(O)(CC#N)C=O,1.9866,61.61,-0.2745,-0.0477,0.2268,0.115311,31.32,-399.824114,-399.815133,-399.814189,-399.857926,8
5917,CC(C)(CC=O)C#C,2.2335,74.51,-0.2511,-0.032,0.2191,0.149508,34.487,-347.783737,-347.774092,-347.773148,-347.818751,8
5918,CC(C)(CC=O)C#N,2.5281,68.92,-0.2696,-0.05,0.2196,0.139354,32.401,-363.891342,-363.882065,-363.881121,-363.925854,8
5919,CC(C)(C#C)NC=O,3.1628,71.02,-0.2527,0.0221,0.2748,0.139255,33.75,-363.858059,-363.848843,-363.847899,-363.89126,8
5920,CC(C)(C#N)NC=O,0.9684,65.8,-0.2696,0.0044,0.274,0.128832,31.801,-379.963922,-379.955009,-379.954064,-379.997011,8
5921,CC(C)(OC=N)C#C,3.7485,72.97,-0.2601,0.0223,0.2824,0.138356,33.762,-363.823977,-363.814652,-363.813708,-363.857692,8
5922,CC(C)(OC=N)C#N,5.7459,67.71,-0.2794,0.0055,0.2849,0.127879,31.811,-379.929137,-379.920103,-379.919159,-379.962819,8
5923,CC(C)(C#C)OC=O,4.2807,68.14,-0.2722,0.0044,0.2766,0.12615,32.763,-383.727088,-383.717959,-383.717015,-383.760489,8
5924,CC(C)(C#N)OC=O,4.9886,63.01,-0.2923,-0.0137,0.2786,0.115648,30.832,-399.831291,-399.822452,-399.821508,-399.864627,8
5925,CC(O)(CC=O)C#C,2.9973,67.41,-0.2477,-0.0268,0.2208,0.125656,33.39,-383.71106,-383.701719,-383.700775,-383.745032,8
5926,CC(O)(CC=O)C#N,1.6916,62.27,-0.2658,-0.0438,0.222,0.115293,31.344,-399.816144,-399.807157,-399.806213,-399.849983,8
5927,CC(C)(CC=O)C=O,0.3562,69.4,-0.2522,-0.0422,0.21,0.149555,33.246,-384.963742,-384.954147,-384.953203,-384.998772,8
5928,CC(C)(C=O)NC=O,2.5276,65.83,-0.2588,-0.0425,0.2163,0.138888,32.757,-401.036348,-401.027,-401.026056,-401.070383,8
5929,CC(C)(OC=N)C=O,3.1811,67.05,-0.2647,-0.0391,0.2256,0.138073,32.732,-401.007676,-400.998156,-400.997212,-401.043259,8
5930,CC(C)(C=O)OC=O,2.7072,62.23,-0.2703,-0.0461,0.2242,0.125857,31.758,-420.910028,-420.900726,-420.899782,-420.944726,8
5931,CC(O)(CC=O)C=O,2.4185,62.08,-0.2505,-0.0444,0.2061,0.125547,32.157,-420.890678,-420.881293,-420.880349,-420.925758,8
5932,CC#CC(C)(C)CO,1.4674,80.07,-0.242,0.0582,0.3002,0.17333,37.287,-348.985338,-348.974576,-348.973632,-349.022382,8
5933,CC#CC(C)(O)CO,2.7465,73.0,-0.2472,0.0356,0.2828,0.150172,35.686,-384.91528,-384.905067,-384.904123,-384.951126,8
5934,CCC(C)(C)C#CC,0.1706,87.36,-0.2393,0.0671,0.3065,0.196906,38.468,-313.061392,-313.050496,-313.049552,-313.098394,8
5935,CCC(C)(O)C#CC,1.7459,80.29,-0.2469,0.0452,0.2921,0.173161,37.338,-348.989632,-348.978986,-348.978042,-349.026142,8
5936,CC#CC(C)(C)OC,0.977,80.66,-0.2396,0.0536,0.2932,0.17253,37.015,-348.974044,-348.963283,-348.962339,-349.011385,8
5937,CC(C)(CC#C)CO,1.7133,76.51,-0.2587,0.0501,0.3088,0.173352,37.04,-348.974099,-348.964042,-348.963098,-349.008208,8
5938,CC(C)(CC#N)CO,4.8653,71.43,-0.2818,0.0312,0.313,0.16317,34.891,-365.083186,-365.073499,-365.072555,-365.117166,8
5939,CC(O)(CO)CC#C,1.9488,69.3,-0.2626,0.0386,0.3013,0.150409,35.263,-384.908121,-384.89864,-384.897696,-384.941699,8
5940,CC(O)(CO)CC#N,6.1058,64.54,-0.2762,0.0314,0.3076,0.139747,33.493,-401.012653,-401.003341,-401.002396,-401.04635,8
5941,CCC(C)(C)CC#C,0.6671,83.75,-0.2589,0.051,0.3099,0.197126,38.145,-313.051009,-313.04088,-313.039936,-313.08513,8
5942,CCC(C)(C)CC#N,4.0448,78.52,-0.312,0.0319,0.3439,0.186983,35.991,-329.160352,-329.150597,-329.149653,-329.194338,8
5943,CCC(C)(O)CC#C,1.5518,76.83,-0.2556,0.0439,0.2995,0.172962,37.237,-348.979959,-348.96989,-348.968945,-349.01418,8
5944,CCC(C)(O)CC#N,4.7773,71.76,-0.2836,0.0256,0.3092,0.162905,35.012,-365.088675,-365.079051,-365.078107,-365.122619,8
5945,CC(C)(CC#C)OC,1.5577,76.73,-0.2492,0.0539,0.303,0.172745,36.801,-348.967676,-348.95762,-348.956676,-349.002086,8
5946,CC(C)(CC#N)OC,4.6585,71.71,-0.265,0.0346,0.2996,0.162559,34.682,-365.077244,-365.067559,-365.066614,-365.111484,8
5947,CC(C)(CC=O)CO,3.2509,71.61,-0.247,-0.0214,0.2256,0.173276,35.834,-386.149663,-386.139542,-386.138597,-386.184961,8
5948,CC(C)(CO)NC=O,4.8066,68.49,-0.2466,0.0318,0.2784,0.162896,35.249,-402.22415,-402.214259,-402.213315,-402.258458,8
5949,CC(C)(CO)OC=N,2.6831,70.13,-0.2555,0.0294,0.2848,0.162185,35.225,-402.196698,-402.186743,-402.185799,-402.231337,8
5950,CC(C)(CO)OC=O,3.8854,65.25,-0.2688,0.0114,0.2802,0.149962,34.237,-422.099867,-422.090101,-422.089157,-422.134224,8
5951,CC(O)(CO)CC=O,4.3643,64.53,-0.2423,-0.0169,0.2254,0.149943,34.43,-422.082684,-422.072992,-422.072048,-422.117255,8
5952,CCC(C)(C)CC=O,2.6724,78.63,-0.2459,-0.0236,0.2223,0.197096,36.918,-350.225762,-350.215558,-350.214614,-350.261076,8
5953,CCC(C)(C)NC=O,3.6955,75.45,-0.245,0.0324,0.2775,0.187,36.169,-366.302619,-366.292818,-366.291874,-366.336528,8
5954,CCC(C)(C)OC=O,4.2485,72.26,-0.2671,0.0121,0.2791,0.17357,35.414,-386.177898,-386.16802,-386.167076,-386.2123,8
5955,CCC(C)(O)CC=O,3.2112,71.71,-0.2415,-0.0197,0.2217,0.173064,35.943,-386.157611,-386.147614,-386.14667,-386.192374,8
5956,CC(C)(CC=O)OC,3.4043,71.82,-0.2392,-0.0161,0.2231,0.172766,35.602,-386.146062,-386.135988,-386.135044,-386.181237,8
5957,CC(C)(CCO)C#C,1.8358,77.09,-0.2593,0.059,0.3183,0.173647,37.019,-348.969245,-348.959093,-348.958149,-349.003926,8
5958,CC(C)(CCO)C#N,5.1211,71.76,-0.278,0.041,0.319,0.163402,34.936,-365.078367,-365.068546,-365.067602,-365.112945,8
5959,CC(N)(CCO)C#N,4.0537,68.54,-0.2644,0.0326,0.297,0.152469,34.483,-381.124815,-381.11512,-381.114175,-381.159286,8
5960,CC(O)(CCO)C#C,0.4286,69.99,-0.2625,0.0363,0.2988,0.149754,35.902,-384.897124,-384.887192,-384.886248,-384.931537,8
5961,CC(O)(CCO)C#N,4.1347,64.85,-0.2779,0.017,0.2949,0.139437,33.818,-401.004043,-400.994472,-400.993528,-401.038317,8
5962,CCCC(C)(C)C#C,0.6978,84.39,-0.2565,0.0625,0.319,0.197133,38.272,-313.050104,-313.039773,-313.038829,-313.084779,8
5963,CCCC(C)(C)C#N,4.1225,79.01,-0.3095,0.0443,0.3538,0.186916,36.188,-329.15972,-329.149725,-329.148781,-329.194249,8
5964,CCCC(C)(N)C#N,3.0187,75.88,-0.2656,0.0353,0.301,0.175983,35.72,-345.2057,-345.195844,-345.1949,-345.240087,8
5965,CCCC(C)(O)C#C,1.0975,77.36,-0.2623,0.0384,0.3007,0.173208,37.155,-348.977709,-348.967586,-348.966641,-349.012196,8
5966,CCCC(C)(O)C#N,3.4555,72.16,-0.297,0.0194,0.3164,0.16292,35.076,-365.085162,-365.075395,-365.074451,-365.119522,8
5967,CCNC(C)(C)C#N,4.2823,76.04,-0.2381,0.0366,0.2747,0.175272,35.697,-345.196036,-345.186124,-345.18518,-345.230628,8
5968,CCOC(C)(C)C#C,1.3856,77.86,-0.2493,0.048,0.2973,0.172446,36.948,-348.967549,-348.95731,-348.956366,-349.003349,8
5969,CCOC(C)(C)C#N,4.705,72.6,-0.2721,0.0289,0.301,0.162156,34.929,-365.07532,-365.065413,-365.064469,-365.110757,8
5970,CC(C)(COC)C#C,0.9783,77.9,-0.258,0.0552,0.3132,0.173157,36.549,-348.966737,-348.956579,-348.955635,-349.001305,8
5971,CC(C)(COC)C#N,3.7967,72.58,-0.2725,0.0361,0.3086,0.162965,34.467,-365.075458,-365.065639,-365.064695,-365.109884,8
5972,COCC(C)(N)C#N,3.4431,69.14,-0.2675,0.0342,0.3016,0.152073,33.966,-381.119132,-381.109483,-381.108539,-381.153401,8
5973,COCC(C)(O)C#C,2.5076,70.74,-0.257,0.0389,0.2959,0.149812,35.039,-384.891978,-384.882278,-384.881333,-384.926066,8
5974,COCC(C)(O)C#N,5.056,65.59,-0.2868,0.0181,0.3049,0.139434,33.061,-400.998676,-400.989291,-400.988346,-401.032626,8
5975,CC(C)(CCO)C=O,3.3664,71.72,-0.2474,-0.0189,0.2285,0.173379,35.867,-386.149546,-386.13931,-386.138366,-386.185078,8
5976,CC(O)(CCO)C=O,4.0316,64.25,-0.244,-0.0201,0.224,0.150399,34.085,-422.083417,-422.073925,-422.07298,-422.117709,8
5977,CCCC(C)(C)C=O,2.6938,79.03,-0.2449,-0.0167,0.2282,0.196856,37.11,-350.230182,-350.219762,-350.218818,-350.26576,8
5978,CCCC(C)(O)C=O,2.9426,71.85,-0.2488,-0.0231,0.2257,0.172871,36.211,-386.157404,-386.147094,-386.14615,-386.192924,8
5979,CCOC(C)(C)C=O,2.7456,72.0,-0.2508,-0.0248,0.226,0.172311,35.838,-386.151416,-386.141053,-386.140109,-386.189349,8
5980,CC(C)(COC)C=O,1.7351,72.3,-0.2498,-0.0204,0.2295,0.173076,35.334,-386.146306,-386.136147,-386.135203,-386.181357,8
5981,COCC(C)(O)C=O,2.9514,65.23,-0.2531,-0.0295,0.2236,0.149686,33.943,-422.073931,-422.064143,-422.063199,-422.108954,8
5982,CC(C)(CCO)CO,0.0065,74.37,-0.2604,0.0689,0.3294,0.197173,38.446,-387.334938,-387.324212,-387.323268,-387.370367,8
5983,CC(O)(CO)CCO,2.1145,67.0,-0.254,0.0504,0.3044,0.174493,36.598,-423.268277,-423.258232,-423.257287,-423.302924,8
5984,CCC(C)(C)CCO,1.2979,81.51,-0.2606,0.0725,0.3331,0.220706,39.637,-351.410659,-351.399741,-351.398797,-351.446658,8
5985,CCC(C)(C)COC,0.9966,82.33,-0.2512,0.077,0.3282,0.220348,39.108,-351.407938,-351.397068,-351.396124,-351.443504,8
5986,CCC(C)(O)CCO,0.2204,74.47,-0.2575,0.063,0.3204,0.197227,38.415,-387.342899,-387.332341,-387.331397,-387.377987,8
5987,CCC(C)(O)COC,2.1098,75.35,-0.2551,0.0753,0.3304,0.197168,37.668,-387.340255,-387.329811,-387.328867,-387.375284,8
5988,CCCC(C)(C)CC,0.0047,88.78,-0.2934,0.0757,0.3692,0.244181,40.882,-315.490873,-315.479782,-315.478838,-315.526768,8
5989,CCCC(C)(C)CO,1.299,81.61,-0.2633,0.0717,0.335,0.220618,39.693,-351.415036,-351.40412,-351.403175,-351.450514,8
5990,CCCC(C)(C)OC,1.0832,82.08,-0.2454,0.0794,0.3247,0.220146,39.382,-351.410877,-351.400007,-351.399063,-351.44654,8
5991,CCCC(C)(O)CC,1.2506,81.79,-0.2591,0.0642,0.3233,0.220642,39.676,-351.422873,-351.4121,-351.411156,-351.458097,8
5992,CCCC(C)(O)CO,2.2086,74.65,-0.2537,0.062,0.3157,0.197556,38.13,-387.347737,-387.337304,-387.33636,-387.382666,8
5993,CCC(C)(C)OCC,0.981,82.11,-0.244,0.0802,0.3242,0.220099,39.444,-351.416092,-351.405285,-351.404341,-351.451706,8
5994,CCOC(C)(C)CO,0.3949,75.11,-0.2452,0.0718,0.317,0.196566,38.259,-387.33825,-387.327567,-387.326623,-387.37373,8
5995,CC(C)(CCO)OC,2.0566,74.5,-0.2467,0.0756,0.3223,0.196928,38.078,-387.331269,-387.320674,-387.31973,-387.366629,8
5996,CC(C)(CO)COC,2.2681,75.25,-0.2512,0.0705,0.3217,0.196915,37.833,-387.330149,-387.319507,-387.318563,-387.365325,8
5997,CC(C)(COC)OC,0.1254,75.61,-0.2472,0.0813,0.3285,0.196307,37.644,-387.32571,-387.315016,-387.314071,-387.361291,8
5998,COCC(C)(O)CO,1.9559,68.0,-0.2553,0.0636,0.3188,0.173739,36.365,-423.261971,-423.251781,-423.250837,-423.296735,8
5999,CC(=O)C(C)(C)C#C,2.8755,73.65,-0.2427,-0.0144,0.2283,0.149076,35.417,-347.79319,-347.783411,-347.782467,-347.827556,8
6000,CC(=O)C(C)(C)C#N,5.7915,68.46,-0.2635,-0.0324,0.2311,0.138816,33.366,-363.901158,-363.891724,-363.890779,-363.935253,8
6001,CC(=O)C(C)(O)C#C,2.6775,67.08,-0.2452,-0.026,0.2192,0.125155,34.343,-383.722836,-383.713194,-383.71225,-383.757008,8
6002,CC(=O)C(C)(O)C#N,4.119,61.84,-0.2625,-0.0415,0.221,0.114811,32.256,-399.825859,-399.816594,-399.815649,-399.860374,8
6003,CC(C)(C#C)C(=O)N,2.9388,70.37,-0.2418,0.0311,0.273,0.139215,34.741,-363.872955,-363.863498,-363.862554,-363.906883,8
6004,CC(C)(C#N)C(=O)N,0.666,65.23,-0.265,0.013,0.278,0.128971,32.649,-379.980747,-379.971656,-379.970711,-380.014411,8
6005,CC([NH3+])(C#C)C([O-])=O,4.9407,62.84,-0.2547,0.0116,0.2664,0.116895,31.582,-399.796268,-399.787654,-399.786709,-399.829214,8
6006,CC(N)(C#N)C(N)=O,2.0231,61.81,-0.26,0.0023,0.2622,0.118061,32.139,-396.023096,-396.014168,-396.013224,-396.056385,8
6007,CC(O)(C#C)C(N)=O,3.1656,63.37,-0.2437,0.0103,0.254,0.11538,33.594,-399.796851,-399.787613,-399.786669,-399.830389,8
6008,CC(O)(C#N)C(N)=N,3.4327,62.81,-0.2704,-0.0137,0.2567,0.117562,32.018,-395.993968,-395.985238,-395.984294,-396.02686,8
6009,CC(O)(C#N)C(N)=O,5.1318,58.21,-0.2618,-0.0014,0.2604,0.105176,31.408,-415.900949,-415.892159,-415.891215,-415.934147,8
6010,CC(=O)C(C)(C)C=O,1.3789,68.7,-0.2495,-0.0551,0.1944,0.149226,34.165,-384.977332,-384.967579,-384.966635,-385.012015,8
6011,CC(=O)C(C)(O)C=O,1.4714,61.87,-0.2571,-0.0599,0.1971,0.125996,32.334,-420.910305,-420.901208,-420.900264,-420.943793,8
6012,CC(C)(C=O)C(=O)N,3.4716,64.93,-0.2449,-0.0291,0.2158,0.139197,33.672,-401.049564,-401.04005,-401.039106,-401.083991,8
6013,CC(O)(C=O)C(N)=O,4.5806,57.94,-0.2484,-0.0345,0.2139,0.115287,32.408,-436.974764,-436.965524,-436.96458,-437.008772,8
6014,CC(C)C(C)(C)C#C,0.5638,83.51,-0.2573,0.0612,0.3185,0.1967,38.911,-313.049159,-313.038888,-313.037943,-313.083162,8
6015,CC(C)C(C)(C)C#N,3.9474,78.12,-0.3089,0.0436,0.3525,0.186539,36.795,-329.159039,-329.149098,-329.148154,-329.192994,8
6016,CC(C)C(C)(N)C#N,4.4962,74.64,-0.2584,0.031,0.2893,0.175299,36.526,-345.202239,-345.192368,-345.191424,-345.236034,8
6017,CC(C)C(C)(O)C#C,1.1489,76.45,-0.2622,0.0366,0.2988,0.173054,37.659,-348.977724,-348.967724,-348.96678,-349.011409,8
6018,CC(C)C(C)(O)C#N,3.2651,71.27,-0.2952,0.0185,0.3137,0.16265,35.656,-365.08555,-365.075862,-365.074918,-365.119136,8
6019,CC(N)C(C)(N)C#N,5.7723,71.35,-0.2421,0.0408,0.2828,0.164372,36.247,-361.244767,-361.234931,-361.233987,-361.278481,8
6020,CC(O)C(C)(C)C#C,1.2628,76.43,-0.251,0.0517,0.3027,0.173101,37.768,-348.97823,-348.968169,-348.967225,-349.011986,8
6021,CC(O)C(C)(C)C#N,3.5154,71.21,-0.2817,0.0341,0.3158,0.162845,35.691,-365.087401,-365.077668,-365.076724,-365.12103,8
6022,CC(O)C(C)(N)C#N,2.445,68.04,-0.273,0.0232,0.2962,0.15249,34.641,-381.135943,-381.126624,-381.12568,-381.1691,8
6023,CC(O)C(C)(O)C#C,2.4843,69.49,-0.2623,0.0346,0.2969,0.149077,36.669,-384.902454,-384.892504,-384.89156,-384.936207,8
6024,CC(O)C(C)(O)C#N,4.7354,64.24,-0.285,0.0178,0.3028,0.139114,34.24,-401.013005,-401.003652,-401.002708,-401.046243,8
6025,CC(C)(C#N)N(C)C,4.0795,75.29,-0.225,0.0372,0.2622,0.174826,35.81,-345.185472,-345.175754,-345.17481,-345.219052,8
6026,CC(C)C(C)(C)C=O,2.4116,77.93,-0.2463,-0.0184,0.2279,0.196897,37.531,-350.228065,-350.217939,-350.216995,-350.262139,8
6027,CC(C)C(C)(O)C=O,2.8121,70.85,-0.2498,-0.0249,0.2249,0.172595,36.744,-386.157331,-386.147143,-386.146198,-386.191962,8
6028,CC(O)C(C)(C)C=O,1.538,71.14,-0.2481,-0.0203,0.2278,0.173134,36.491,-386.156859,-386.146842,-386.145898,-386.190879,8
6029,CC(O)C(C)(O)C=O,2.6798,63.82,-0.251,-0.0284,0.2227,0.149291,35.218,-422.087375,-422.077542,-422.076598,-422.122064,8
6030,CC(=O)C(C)(C)CO,1.3187,70.85,-0.2387,-0.0093,0.2294,0.173218,36.663,-386.1625,-386.15226,-386.151316,-386.197251,8
6031,CC(=O)C(C)(O)CO,2.3844,64.09,-0.2397,-0.0124,0.2274,0.149752,35.16,-422.09479,-422.084963,-422.084019,-422.129519,8
6032,CC(C)(C[NH3+])C([O-])=O,14.2106,72.13,-0.1701,-0.0281,0.142,0.16372,34.791,-402.168382,-402.158804,-402.157859,-402.202386,8
6033,CC(C)(CO)C(=O)N,2.0521,67.2,-0.241,0.0355,0.2765,0.162554,36.522,-402.235099,-402.224737,-402.223793,-402.270679,8
6034,CC(N)(C[NH3+])C([O-])=O,4.9284,63.41,-0.2443,0.0234,0.2677,0.154385,33.166,-418.290159,-418.281242,-418.280298,-418.323271,8
6035,CC([NH3+])(CO)C([O-])=O,4.4328,59.82,-0.2511,0.0141,0.2652,0.141505,32.523,-438.168801,-438.159972,-438.159028,-438.201917,8
6036,CC(O)(C[NH3+])C([O-])=O,3.7704,59.71,-0.2495,0.0154,0.2648,0.141752,32.069,-438.175773,-438.167042,-438.166097,-438.209024,8
6037,CC(O)(CO)C(N)=O,2.9983,60.41,-0.2389,0.0341,0.273,0.139951,34.469,-438.170758,-438.161302,-438.160358,-438.2046,8
6038,CCC(C)(C)C(=O)C,2.5002,77.94,-0.2361,-0.0076,0.2284,0.196663,37.888,-350.237857,-350.227416,-350.226472,-350.273198,8
6039,CCC(C)(C)C(=O)N,3.3182,74.52,-0.2376,0.0373,0.2749,0.186481,37.44,-366.310682,-366.300388,-366.299444,-366.345932,8
6040,CCC(C)([NH3+])C([O-])=O,5.0249,66.84,-0.2458,0.0246,0.2704,0.164367,34.202,-402.244102,-402.23479,-402.233846,-402.277911,8
6041,CCC(C)(O)C(C)=O,2.5521,71.23,-0.2385,-0.0092,0.2292,0.172746,36.851,-386.169842,-386.159582,-386.158638,-386.205046,8
6042,CCC(C)(O)C(N)=O,2.5699,67.41,-0.233,0.033,0.2659,0.16332,35.815,-402.245033,-402.235337,-402.234393,-402.27898,8
6043,C[NH2+]C(C)(C)C([O-])=O,4.8998,67.25,-0.2448,0.0226,0.2674,0.164343,33.833,-402.23442,-402.225231,-402.224286,-402.267817,8
6044,CC(=O)C(C)(C)OC,2.5769,71.36,-0.2399,-0.0103,0.2295,0.172441,36.402,-386.157992,-386.14776,-386.146815,-386.193342,8
6045,CC(C)(C(=O)N)OC,3.2067,67.77,-0.2392,0.0388,0.2779,0.162527,35.81,-402.233631,-402.223648,-402.222704,-402.268516,8
6046,CC(C)C(C)(C)CO,1.3802,80.83,-0.263,0.0717,0.3347,0.220661,40.181,-351.410831,-351.400022,-351.399078,-351.445992,8
6047,CC(C)C(C)(O)CO,2.2245,73.89,-0.2537,0.0614,0.3151,0.197484,38.628,-387.345222,-387.334883,-387.333939,-387.379578,8
6048,CC(O)C(C)(C)CO,2.6431,74.09,-0.2606,0.0669,0.3275,0.196959,39.044,-387.339337,-387.328759,-387.327815,-387.373875,8
6049,CC(O)C(C)(O)CO,2.0802,66.58,-0.2581,0.0519,0.3101,0.174365,36.952,-423.275933,-423.26616,-423.265216,-423.309551,8
6050,CCC(C)(C)C(C)C,0.0842,87.88,-0.2931,0.074,0.367,0.244209,41.328,-315.486417,-315.475511,-315.474567,-315.521486,8
6051,CCC(C)(C)C(C)O,1.3576,80.78,-0.2582,0.0693,0.3275,0.22061,40.216,-351.416744,-351.406074,-351.40513,-351.45127,8
6052,CCC(C)(O)C(C)C,1.3356,80.98,-0.2584,0.0667,0.3251,0.22038,40.298,-351.420741,-351.410008,-351.409064,-351.455426,8
6053,CCC(C)(O)C(C)O,2.2886,74.1,-0.2539,0.0634,0.3172,0.19742,38.57,-387.352042,-387.341825,-387.34088,-387.386054,8
6054,CC(C)C(C)(C)OC,1.0193,81.36,-0.2452,0.0765,0.3217,0.219999,39.927,-351.408448,-351.397728,-351.396784,-351.44316,8
6055,COC(C)(C)C(C)O,1.5739,74.18,-0.2497,0.0693,0.319,0.196326,38.854,-387.337166,-387.326579,-387.325635,-387.371861,8
6056,CC(=O)C#CC(=O)C,3.1424,70.95,-0.2715,-0.0717,0.1998,0.102822,30.368,-382.547171,-382.537788,-382.536844,-382.583167,8
6057,CC(=O)C#CC(=O)N,3.2733,67.12,-0.2707,-0.0691,0.2016,0.092732,30.0,-398.617286,-398.608188,-398.607244,-398.652687,8
6058,NC(=[NH2+])C#CC([O-])=O,15.0512,77.7,-0.207,-0.0825,0.1245,0.081224,30.434,-414.632712,-414.623253,-414.622309,-414.668877,8
6059,C(#CC(=O)N)C(=O)N,1.0071,62.97,-0.2673,-0.0609,0.2063,0.082453,29.707,-414.688052,-414.679052,-414.678108,-414.724261,8
6060,CC(N)=[NH+]CC([O-])=O,7.5841,64.74,-0.2456,0.0078,0.2533,0.129229,31.396,-417.111816,-417.102874,-417.10193,-417.14601,8
6061,NC(N)=[NH+]CC([O-])=O,7.53,61.15,-0.2435,0.0213,0.2648,0.119309,30.369,-433.168202,-433.159786,-433.158842,-433.201838,8
6062,CC(=[NH2+])NCC([O-])=O,7.5854,64.74,-0.2455,0.0078,0.2533,0.129228,31.4,-417.111817,-417.102873,-417.101929,-417.146017,8
6063,CC(=N)OCC(C)=O,2.7416,67.0,-0.2588,-0.0236,0.2352,0.138559,32.151,-401.024153,-401.014576,-401.013632,-401.060167,8
6064,CC(=O)CCC(=O)C,1.882,69.65,-0.2473,-0.013,0.2343,0.149357,33.283,-384.991974,-384.982065,-384.981121,-385.028563,8
6065,CC(=O)CCC(=O)N,2.3498,65.93,-0.2449,-0.0089,0.2359,0.139339,32.851,-401.063276,-401.05361,-401.052666,-401.099384,8
6066,CC(=O)CNC(=O)C,2.1122,66.77,-0.2415,-0.0285,0.2131,0.138702,32.51,-401.061937,-401.051947,-401.051003,-401.101291,8
6067,CC(=O)CNC(=O)N,1.835,62.79,-0.2486,-0.0237,0.2249,0.129052,31.654,-417.123299,-417.114154,-417.113209,-417.158407,8
6068,CC(=O)COC(=O)C,2.601,61.96,-0.2532,-0.0175,0.2357,0.126628,31.132,-420.935513,-420.926152,-420.925208,-420.971027,8
6069,CC(=O)COC(=O)N,1.9634,58.17,-0.2497,-0.0146,0.2351,0.116582,30.559,-436.99996,-436.991052,-436.990107,-437.034594,8
6070,CC(=O)NCC(=O)N,3.0559,62.96,-0.2382,0.0153,0.2535,0.128635,32.174,-417.133225,-417.123498,-417.122553,-417.170644,8
6071,CC(=O)OCC(=O)N,2.8194,58.26,-0.255,0.0159,0.2709,0.116767,30.547,-437.005379,-436.996403,-436.995459,-437.040341,8
6072,NC(=[NH2+])CCC([O-])=O,8.2044,62.74,-0.2362,0.0061,0.2423,0.130726,30.169,-417.115868,-417.107538,-417.106593,-417.149247,8
6073,NC(=[NH2+])NCC([O-])=O,7.5305,61.15,-0.2434,0.0213,0.2648,0.119311,30.369,-433.1682,-433.159784,-433.15884,-433.201838,8
6074,NC(=[NH2+])OCC([O-])=O,16.1685,60.02,-0.1702,-0.0313,0.1389,0.104005,31.711,-452.987506,-452.978057,-452.977113,-453.023537,8
6075,C(CC(=O)N)C(=O)N,2.1282,62.23,-0.245,0.0286,0.2736,0.129416,32.361,-417.134409,-417.125051,-417.124107,-417.169924,8
6076,C(C(=O)N)NC(=O)N,2.2868,58.93,-0.2456,0.0201,0.2657,0.118951,31.296,-433.194491,-433.185566,-433.184622,-433.229089,8
6077,C(C(=O)N)OC(=O)N,1.7334,54.48,-0.2517,0.0235,0.2752,0.106783,29.919,-453.069829,-453.061319,-453.060375,-453.103979,8
6078,CC(C)C#CC(=O)C,3.6016,79.89,-0.2519,-0.0441,0.2077,0.150397,33.994,-347.807615,-347.797622,-347.796678,-347.844599,8
6079,CC(C)C#CC(=O)N,3.9521,75.95,-0.2487,-0.015,0.2337,0.139939,33.811,-363.877767,-363.867765,-363.866821,-363.915418,8
6080,CC([NH3+])C#CC([O-])=O,5.3366,68.12,-0.2611,-0.0394,0.2217,0.117516,31.187,-399.793927,-399.784876,-399.783932,-399.829119,8
6081,CC(O)C#CC(C)=O,2.6675,72.51,-0.2598,-0.0515,0.2083,0.126795,32.773,-383.728824,-383.71912,-383.718176,-383.764821,8
6082,CC(O)C#CC(N)=O,2.7482,68.4,-0.2575,-0.0255,0.2321,0.116614,32.438,-399.798816,-399.789334,-399.78839,-399.834452,8
6083,CC(C)C#CC(C)C,0.0117,88.31,-0.2397,0.0619,0.3016,0.197718,37.747,-313.063395,-313.05277,-313.051826,-313.100006,8
6084,CC(C)C#CC(C)O,1.8152,80.99,-0.2478,0.0416,0.2894,0.174083,36.554,-348.986018,-348.975594,-348.974649,-349.023614,8
6085,CC(O)C#CC(C)O,1.2745,73.5,-0.2569,0.0303,0.2872,0.15057,35.341,-384.907963,-384.897847,-384.896903,-384.943899,8
6086,CC(C)CCC(=O)C,2.5631,79.26,-0.2414,-0.0069,0.2346,0.196729,36.926,-350.242898,-350.232322,-350.231378,-350.279945,8
6087,CC(C)CCC(=O)N,3.3858,75.74,-0.2432,0.0357,0.2789,0.186765,36.484,-366.313776,-366.303424,-366.30248,-366.350074,8
6088,CC(C)CNC(=O)C,3.4701,76.42,-0.2405,0.0379,0.2784,0.186559,36.151,-366.312903,-366.302493,-366.301549,-366.349822,8
6089,CC(C)CNC(=O)N,3.4448,72.24,-0.2442,0.057,0.3012,0.176395,35.696,-382.374149,-382.364227,-382.363283,-382.4095,8
6090,CC(C)COC(=O)C,2.0118,72.54,-0.2655,0.0193,0.2849,0.174073,34.81,-386.193253,-386.18313,-386.182186,-386.229453,8
6091,CC(C)COC(=O)N,2.4933,68.65,-0.2645,0.0587,0.3232,0.16393,34.368,-402.257141,-402.247431,-402.246487,-402.292437,8
6092,CC(C)[NH2+]CC([O-])=O,5.3854,68.12,-0.2445,0.0225,0.2671,0.164516,33.006,-402.236508,-402.227325,-402.226381,-402.271136,8
6093,CC(C)OCC(=O)C,2.9605,72.69,-0.2423,-0.01,0.2323,0.172598,35.451,-386.161316,-386.151033,-386.150089,-386.198001,8
6094,CC(C)OCC(=O)N,3.7105,69.11,-0.2404,0.0387,0.2791,0.162925,34.813,-402.236212,-402.226281,-402.225337,-402.272002,8
6095,CC([NH3+])CCC([O-])=O,6.9227,68.51,-0.2367,0.0362,0.2729,0.165678,32.438,-402.244586,-402.235719,-402.234775,-402.278391,8
6096,CC(O)CCC(C)=O,1.2829,72.27,-0.2416,-0.0062,0.2354,0.173416,35.605,-386.170418,-386.160242,-386.159297,-386.206511,8
6097,CC(O)CCC(N)=O,2.2424,68.71,-0.244,0.0362,0.2802,0.163489,35.127,-402.241446,-402.231525,-402.230581,-402.277093,8
6098,CC(O)CNC(C)=O,3.1699,70.02,-0.2384,0.0391,0.2776,0.163361,34.619,-402.240726,-402.230773,-402.229828,-402.276843,8
6099,CC(O)CNC(N)=O,2.6324,65.76,-0.2405,0.0609,0.3014,0.153133,34.051,-418.302005,-418.292538,-418.291594,-418.33681,8
6100,CC(O)COC(C)=O,2.3375,65.21,-0.261,0.0048,0.2657,0.151276,33.04,-422.120103,-422.110653,-422.109709,-422.155047,8
6101,CC(O)COC(N)=O,2.3941,61.38,-0.2682,0.0542,0.3224,0.14037,33.168,-438.180702,-438.17124,-438.170296,-438.216111,8
6102,C[NH+](C)CCC([O-])=O,6.0516,68.73,-0.2477,0.0288,0.2765,0.16498,32.008,-402.229259,-402.220404,-402.21946,-402.262971,8
6103,CC(C)CCC(C)C,0.0,89.43,-0.2964,0.0826,0.379,0.244479,40.343,-315.494298,-315.483261,-315.482316,-315.530803,8
6104,CC(C)CCC(C)O,1.425,82.24,-0.2607,0.0737,0.3344,0.220796,39.214,-351.421383,-351.410571,-351.409627,-351.457555,8
6105,CC(C)COC(C)C,0.9132,82.96,-0.2464,0.0858,0.3322,0.220197,38.956,-351.418315,-351.407434,-351.40649,-351.454751,8
6106,CC(O)COC(C)C,1.8703,75.64,-0.2516,0.0766,0.3282,0.19675,37.748,-387.342406,-387.3318,-387.330856,-387.378523,8
6107,CC(O)CCC(C)O,0.0652,75.13,-0.2586,0.0707,0.3294,0.197466,37.921,-387.348631,-387.338188,-387.337244,-387.384193,8
6108,CC1(C)CC(=O)C1O,2.2614,68.01,-0.2481,-0.025,0.2231,0.151013,32.743,-384.952233,-384.943402,-384.942458,-384.985023,8
6109,CC1(C)NC(=O)C1O,2.9161,64.92,-0.2483,0.0206,0.2689,0.140052,32.235,-401.025094,-401.01627,-401.015326,-401.058052,8
6110,CC1(C)OC(=N)C1N,1.8086,69.28,-0.2448,0.0237,0.2685,0.153011,32.55,-381.127943,-381.119173,-381.118229,-381.16077,8
6111,CC1(C)OC(=N)C1O,1.7327,65.77,-0.2671,0.0159,0.283,0.139936,31.859,-401.006968,-400.998225,-400.997281,-401.03991,8
6112,CC1(C)OC(=O)C1N,3.3092,64.14,-0.2428,0.0066,0.2494,0.141002,31.547,-401.031639,-401.023037,-401.022093,-401.064332,8
6113,CC1(C)OC(=O)C1O,2.987,60.7,-0.2654,-0.0007,0.2647,0.127829,30.863,-420.909173,-420.900534,-420.899589,-420.942172,8
6114,CC1(O)CC(=O)C1O,2.7464,60.84,-0.2491,-0.0305,0.2186,0.127148,31.691,-420.878314,-420.86973,-420.868786,-420.91089,8
6115,CC1C(=N)OC1(C)C,2.932,72.72,-0.2555,0.0326,0.2881,0.163798,32.914,-365.084107,-365.075305,-365.074361,-365.116953,8
6116,CC1C(=O)CC1(C)C,2.8652,75.05,-0.2345,-0.0128,0.2217,0.174554,33.955,-349.02834,-349.019312,-349.018368,-349.061426,8
6117,CC1C(=O)CC1(C)O,3.0246,68.01,-0.2354,-0.0157,0.2197,0.150656,32.936,-384.955875,-384.947065,-384.946121,-384.988777,8
6118,CC1C(=O)NC1(C)C,3.8452,71.99,-0.2396,0.0393,0.2789,0.163752,33.437,-365.102549,-365.093554,-365.09261,-365.135831,8
6119,CC1C(=O)OC1(C)C,4.3041,67.56,-0.2641,0.0155,0.2795,0.151886,31.844,-384.98855,-384.979929,-384.978984,-385.021251,8
6120,CC1(CC(=O)N1C)C,3.9189,72.85,-0.2377,0.042,0.2797,0.163776,32.891,-365.101541,-365.092524,-365.09158,-365.134776,8
6121,CC1(C)CC(O)C1=O,2.3574,68.14,-0.244,-0.0262,0.2178,0.151172,32.782,-384.950798,-384.941792,-384.940848,-384.98394,8
6122,CC1(O)CC(O)C1=O,1.9592,61.31,-0.2383,-0.0351,0.2032,0.127321,31.7,-420.874551,-420.865748,-420.864804,-420.907651,8
6123,CC1CC(C)(C)C1=O,2.5722,75.39,-0.23,-0.0139,0.2161,0.174672,33.985,-349.029823,-349.020543,-349.019599,-349.063411,8
6124,CC1CC(C)(O)C1=O,2.218,68.3,-0.244,-0.0261,0.2179,0.150917,32.88,-384.955348,-384.946279,-384.945335,-384.988696,8
6125,CC1NC(C)(C)C1=O,2.4935,72.24,-0.2361,-0.0201,0.216,0.163141,33.408,-365.072619,-365.063483,-365.062539,-365.105968,8
6126,CC1OC(C)(C)C1=O,1.0343,68.62,-0.2461,-0.0267,0.2194,0.150336,32.627,-384.957182,-384.948093,-384.947148,-384.990606,8
6127,CC1(CN(C1=O)C)C,3.4078,73.61,-0.2395,0.0416,0.2811,0.164101,32.702,-365.098349,-365.089176,-365.088231,-365.13183,8
6128,CN1CC(C)(O)C1=O,2.5298,66.47,-0.2394,0.0291,0.2686,0.140387,31.604,-401.022664,-401.013691,-401.012747,-401.056027,8
6129,CC1(C)CC(O)C1O,1.1737,70.46,-0.2466,0.0585,0.3051,0.175315,34.553,-386.132719,-386.123649,-386.122704,-386.16568,8
6130,CC1(O)CC(O)C1O,3.4951,63.47,-0.2443,0.0595,0.3037,0.15143,33.682,-422.062015,-422.053163,-422.052219,-422.094503,8
6131,CC1C(O)CC1(C)C,1.272,77.92,-0.2496,0.0727,0.3223,0.198463,36.153,-350.204562,-350.195189,-350.194245,-350.237437,8
6132,CC1C(O)CC1(C)O,1.8862,70.91,-0.247,0.0735,0.3205,0.174935,34.983,-386.133892,-386.124808,-386.123863,-386.166487,8
6133,CC1CC(C)(C)C1C,0.0967,84.59,-0.2696,0.0749,0.3444,0.221954,37.429,-314.277174,-314.267481,-314.266537,-314.310483,8
6134,CC1CC(C)(C)C1O,1.3113,78.07,-0.2508,0.0693,0.3202,0.198369,36.211,-350.20552,-350.19606,-350.195116,-350.238717,8
6135,CC1CC(C)(O)C1C,1.3001,77.9,-0.2497,0.0706,0.3203,0.198259,36.364,-350.20793,-350.198455,-350.197511,-350.241066,8
6136,CC1CC(C)(O)C1O,1.3355,70.54,-0.2431,0.0573,0.3004,0.175203,34.611,-386.13792,-386.128829,-386.127884,-386.17095,8
6137,CC1OC(C)(C)C1C,1.6099,77.64,-0.2367,0.0758,0.3125,0.197868,35.99,-350.210862,-350.201287,-350.200342,-350.244833,8
6138,CC1OC(C)(C)C1O,2.2227,71.05,-0.2408,0.0636,0.3044,0.174056,34.889,-386.137171,-386.127742,-386.126798,-386.170803,8
6139,CC1(CC(C1)C#C)C,0.9121,81.86,-0.2525,0.0525,0.305,0.175023,34.182,-311.837157,-311.828267,-311.827323,-311.870098,8
6140,CC1(CC(C1)C#N)C,4.3882,76.32,-0.3006,0.0327,0.3333,0.164951,31.983,-327.946044,-327.937546,-327.936601,-327.978803,8
6141,CC1(C)CC(N1)C#N,4.9564,72.76,-0.2493,0.0202,0.2695,0.153442,31.385,-343.986454,-343.978084,-343.97714,-344.019052,8
6142,CC1(C)CC(O1)C#C,1.7497,74.07,-0.2504,0.0272,0.2776,0.150943,32.582,-347.763395,-347.75469,-347.753745,-347.796637,8
6143,CC1(C)CC(O1)C#N,4.4616,68.7,-0.275,0.0057,0.2807,0.140658,30.53,-363.869602,-363.861258,-363.860314,-363.902581,8
6144,CC1(O)CC(C1)C#C,1.8364,74.81,-0.2504,0.0496,0.3,0.15141,33.027,-347.76525,-347.756659,-347.755715,-347.797831,8
6145,CC1(O)CC(C1)C#N,5.1423,69.4,-0.2757,0.0316,0.3073,0.141282,30.843,-363.873793,-363.865585,-363.864641,-363.906199,8
6146,CC1(CC(C1)C=O)C,3.057,76.48,-0.2445,-0.0204,0.2241,0.175145,32.868,-349.015121,-349.006297,-349.005353,-349.048528,8
6147,CC1(C)CC(O1)C=O,2.1651,68.15,-0.2414,-0.0295,0.2119,0.150737,31.458,-384.942701,-384.933964,-384.93302,-384.97655,8
6148,CC1(CN(C1)C=O)C,4.3713,74.27,-0.2383,0.0289,0.2673,0.164373,31.621,-365.082965,-365.074123,-365.073178,-365.1175,8
6149,CC1(O)CC(C1)C=O,3.4253,69.62,-0.2457,-0.0209,0.2248,0.15147,31.762,-384.943961,-384.935398,-384.934453,-384.977068,8
6150,CC1(CN(C1)C=O)O,5.1338,67.29,-0.24,0.0267,0.2667,0.140638,30.539,-401.009061,-401.000502,-400.999558,-401.043021,8
6151,CC1(CC(=NC)O1)C,2.5284,75.11,-0.2425,0.0365,0.2789,0.16331,32.833,-365.076901,-365.067843,-365.066899,-365.110543,8
6152,CC1(CC(C1)CO)C,1.2613,78.67,-0.2608,0.078,0.3387,0.198934,35.365,-350.199808,-350.190434,-350.18949,-350.233505,8
6153,CC1(C)CC(CO)O1,2.6864,71.15,-0.2448,0.0743,0.3191,0.175381,33.503,-386.134619,-386.125617,-386.124673,-386.168237,8
6154,CC1(O)CC(CO)C1,2.5994,71.29,-0.2517,0.0728,0.3245,0.175053,34.335,-386.126968,-386.117789,-386.116844,-386.160629,8
6155,CCC1CC(C1)(C)C,0.06,85.72,-0.2753,0.0824,0.3577,0.222361,36.653,-314.279454,-314.269867,-314.268922,-314.313267,8
6156,CCC1CC(C)(C)O1,1.4723,78.6,-0.2381,0.0834,0.3215,0.198268,35.222,-350.212377,-350.202937,-350.201993,-350.246389,8
6157,CCC1CC(C)(O)C1,1.3578,78.64,-0.2509,0.0746,0.3255,0.198639,35.573,-350.208239,-350.198898,-350.197953,-350.241832,8
6158,CC1(CC(C1)OC)C,1.043,79.1,-0.2425,0.0823,0.3249,0.198445,35.04,-350.195585,-350.186248,-350.185303,-350.229207,8
6159,COC1CC(C)(O)C1,1.652,72.02,-0.245,0.0729,0.3178,0.174761,33.918,-386.123646,-386.114574,-386.113629,-386.157007,8
6160,CC(=O)C1CC1(C)C,2.6287,77.08,-0.239,-0.0098,0.2292,0.174542,34.365,-349.029619,-349.020316,-349.019372,-349.063213,8
6161,CC(=O)C1CC1(C)O,1.8063,69.73,-0.2422,-0.0131,0.2291,0.150547,33.377,-384.954188,-384.945074,-384.94413,-384.987687,8
6162,CC(=O)C1NC1(C)C,3.9423,73.59,-0.2362,-0.0155,0.2207,0.162826,33.674,-365.06743,-365.058188,-365.057244,-365.101137,8
6163,CC(=O)C1OC1(C)C,3.5488,69.68,-0.247,-0.0264,0.2205,0.149816,33.084,-384.951734,-384.942479,-384.941535,-384.985565,8
6164,CC(=O)N1CC1(C)C,3.1744,73.32,-0.2395,0.0152,0.2547,0.162607,33.644,-365.080876,-365.07149,-365.070546,-365.114835,8
6165,CC1(C)CC1C(N)=O,3.3264,73.22,-0.2433,0.0287,0.272,0.164346,33.999,-365.100246,-365.091126,-365.090182,-365.133495,8
6166,CC1(CN1C(=O)N)C,3.1813,69.29,-0.2424,0.0445,0.2869,0.152708,32.883,-381.146501,-381.137664,-381.13672,-381.179479,8
6167,CC1(C)NC1C(N)=O,4.7095,69.83,-0.2384,0.0226,0.261,0.152357,33.47,-381.13818,-381.128923,-381.127979,-381.172061,8
6168,CC1(C)OC1C(N)=O,2.5208,65.13,-0.2455,0.0171,0.2626,0.140119,32.401,-401.027869,-401.019052,-401.018108,-401.060869,8
6169,CC1([NH3+])CC1C([O-])=O,14.8691,68.94,-0.1663,-0.0307,0.1356,0.141465,31.127,-400.946882,-400.93845,-400.937506,-400.979667,8
6170,CC1(O)CC1C(N)=O,3.2114,66.32,-0.2423,0.0254,0.2678,0.140564,32.878,-401.025593,-401.016793,-401.015849,-401.058526,8
6171,CC(C)C1CC1(C)C,0.1034,85.87,-0.2556,0.0823,0.3379,0.221334,38.244,-314.276964,-314.266862,-314.265918,-314.311072,8
6172,CC(C)C1CC1(C)O,1.3312,78.75,-0.2455,0.0765,0.3219,0.197567,37.147,-350.201922,-350.192088,-350.191144,-350.235806,8
6173,CC(C)C1OC1(C)C,1.7313,78.69,-0.2536,0.0842,0.3377,0.197018,36.891,-350.208721,-350.198686,-350.197742,-350.24313,8
6174,CC(O)C1CC1(C)C,1.3684,78.78,-0.2529,0.077,0.3299,0.197607,37.186,-350.202606,-350.192618,-350.191674,-350.236808,8
6175,CC(O)C1CC1(C)O,1.4854,71.62,-0.2453,0.075,0.3204,0.173999,35.998,-386.127432,-386.117778,-386.116834,-386.161257,8
6176,CC(O)C1NC1(C)C,2.1856,75.4,-0.2389,0.0737,0.3125,0.186362,36.322,-366.24712,-366.237261,-366.236317,-366.281465,8
6177,CC(O)C1OC1(C)C,1.1097,71.68,-0.2535,0.0717,0.3252,0.173358,35.765,-386.132218,-386.122357,-386.121413,-386.166712,8
6178,CC1(CC(=O)C=C1)C,3.6287,74.49,-0.2354,-0.0432,0.1922,0.153237,30.415,-347.851192,-347.843229,-347.842285,-347.883522,8
6179,CC1(C=CC(=O)N1)C,4.3614,70.78,-0.2402,-0.0254,0.2149,0.141995,30.213,-363.920944,-363.912984,-363.91204,-363.953178,8
6180,CC1(C)OC(=N)C=C1,4.199,72.96,-0.2421,-0.0305,0.2115,0.141969,29.615,-363.897029,-363.889338,-363.888394,-363.928584,8
6181,CC1(C=CC(=O)O1)C,4.7885,66.96,-0.2651,-0.0416,0.2235,0.129872,28.59,-383.802685,-383.79517,-383.794226,-383.834106,8
6182,CC1(O)CC(=O)C=C1,4.1513,67.37,-0.2406,-0.0494,0.1912,0.129323,29.402,-383.776531,-383.768771,-383.767827,-383.808606,8
6183,CC1(CC(=O)CO1)C,2.1445,67.64,-0.2418,-0.0226,0.2192,0.152074,30.861,-384.975241,-384.967127,-384.966182,-385.007455,8
6184,CC1(C)CCC(=N)O1,3.3426,72.62,-0.2506,0.0342,0.2848,0.165521,31.253,-365.105112,-365.096993,-365.096048,-365.137251,8
6185,CC1(CCC(=O)C1)C,2.8792,74.29,-0.2343,-0.0122,0.2222,0.176309,32.286,-349.052602,-349.044282,-349.043338,-349.084961,8
6186,CC1(CCC(=O)N1)C,3.9382,71.65,-0.2349,0.0381,0.2731,0.165884,31.547,-365.127337,-365.119152,-365.118208,-365.159545,8
6187,CC1(CCC(=O)O1)C,4.3856,67.56,-0.26,0.0186,0.2786,0.153329,30.31,-385.007801,-384.999822,-384.998878,-385.039856,8
6188,CC1(CC(=O)NC1)C,3.81,71.25,-0.2363,0.0379,0.2742,0.1662,31.313,-365.12328,-365.115163,-365.114219,-365.155324,8
6189,CC1(CNC(=O)N1)C,4.0797,67.89,-0.2434,0.0621,0.3055,0.15512,30.748,-381.185268,-381.177325,-381.17638,-381.216989,8
6190,CC1(CNC(=O)O1)C,4.8916,64.15,-0.2585,0.0564,0.3149,0.14247,29.588,-401.067372,-401.059529,-401.058585,-401.099254,8
6191,CC1(C)COC(=N)C1,3.2021,72.33,-0.2537,0.0326,0.2863,0.165804,31.032,-365.097538,-365.089464,-365.08852,-365.129558,8
6192,CC1(C)COC(=N)O1,4.3796,65.55,-0.25,0.0586,0.3086,0.141887,29.428,-401.035194,-401.027358,-401.026414,-401.06718,8
6193,CC1(CC(=O)OC1)C,4.4288,67.17,-0.2624,0.0159,0.2783,0.153621,30.085,-385.000006,-384.99209,-384.991146,-385.031945,8
6194,CC1(COC(=O)N1)C,5.0856,64.08,-0.2598,0.0538,0.3136,0.142554,29.523,-401.063352,-401.055542,-401.054598,-401.095184,8
6195,CC1(COC(=O)O1)C,5.3093,60.5,-0.2871,0.0449,0.332,0.129969,28.248,-420.943691,-420.93603,-420.935085,-420.975661,8
6196,CC1(C)OCC(=N)O1,2.3576,65.66,-0.2649,0.0249,0.2899,0.141126,29.857,-401.030547,-401.022569,-401.021625,-401.062703,8
6197,CC1(OCC(=O)O1)C,3.088,60.85,-0.2707,0.0071,0.2777,0.128895,28.902,-420.932345,-420.924506,-420.923561,-420.964469,8
6198,CC1(O)CCC(=O)C1,2.4229,67.16,-0.2364,-0.0162,0.2203,0.152504,31.23,-384.980238,-384.972115,-384.971171,-385.012533,8
6199,CC1(O)CNC(=O)C1,4.3756,64.37,-0.2406,0.0348,0.2754,0.1423,30.29,-401.050074,-401.042151,-401.041207,-401.082019,8
6200,CC1(O)COC(=N)C1,3.6084,65.33,-0.2569,0.0293,0.2863,0.142022,29.957,-401.023415,-401.015562,-401.014618,-401.055303,8
6201,CC1(O)COC(=O)C1,4.5536,60.27,-0.2661,0.0123,0.2784,0.129806,29.022,-420.925833,-420.91813,-420.917185,-420.957659,8
6202,CC1(COC(=N1)N)C,1.4112,69.19,-0.2207,0.0607,0.2815,0.154155,31.472,-381.158464,-381.150152,-381.149207,-381.191084,8
6203,CC1=CC(CC1)(C)C,0.3163,84.79,-0.2254,0.0342,0.2596,0.199577,34.601,-313.102844,-313.093851,-313.092907,-313.135706,8
6204,CC1=CC(OC1)(C)C,1.6328,78.06,-0.2253,0.025,0.2503,0.175086,33.342,-349.028,-349.019073,-349.018128,-349.061077,8
6205,CC1=CC(C)(O)CC1,1.3668,77.76,-0.2335,0.0225,0.256,0.175792,33.597,-349.031028,-349.022185,-349.021241,-349.063856,8
6206,CC1=NC(CO1)(C)C,0.997,72.75,-0.2398,0.0327,0.2725,0.164472,31.957,-365.102735,-365.094023,-365.093079,-365.136103,8
6207,CC1=CCC(C1)(C)C,0.2497,83.92,-0.2246,0.0357,0.2603,0.19971,34.357,-313.102811,-313.093992,-313.093048,-313.135424,8
6208,CC1=CCC(C)(O)C1,1.1313,76.85,-0.2275,0.033,0.2605,0.175945,33.297,-349.030721,-349.022107,-349.021163,-349.063264,8
6209,CC1=NCC(O1)(C)C,1.5642,72.11,-0.2373,0.0353,0.2727,0.164357,31.959,-365.106731,-365.098084,-365.09714,-365.139852,8
6210,CC1(C)CC(O)C=C1,1.6805,76.21,-0.2456,0.0138,0.2595,0.176561,32.979,-349.021157,-349.012654,-349.01171,-349.053778,8
6211,CC1(O)CC(O)C=C1,2.6287,69.18,-0.2497,0.0028,0.2525,0.152655,31.993,-384.948111,-384.939774,-384.938829,-384.980613,8
6212,CC1CC(C)(C)C=C1,0.1455,83.73,-0.2356,0.0278,0.2633,0.199826,34.32,-313.096694,-313.087875,-313.086931,-313.129463,8
6213,CC1CC(C)(O)C=C1,1.3589,76.61,-0.243,0.022,0.265,0.176079,33.249,-349.02428,-349.015665,-349.014721,-349.056944,8
6214,CC1OC(C)(C)C=C1,1.2681,77.05,-0.23,0.0186,0.2486,0.175249,33.153,-349.026385,-349.017694,-349.01675,-349.059105,8
6215,CC1(C)CC(O)CO1,1.5732,70.67,-0.239,0.0694,0.3084,0.175992,33.012,-386.154833,-386.146192,-386.145248,-386.187561,8
6216,CC1(C)CCC(O)C1,1.4118,77.16,-0.2573,0.0748,0.3321,0.200348,34.456,-350.227642,-350.218829,-350.217885,-350.260305,8
6217,CC1(O)CCC(O)C1,2.0301,69.99,-0.2549,0.0735,0.3284,0.176641,33.347,-386.156035,-386.147406,-386.146461,-386.188908,8
6218,CC1CC(C)(C)CO1,1.4863,77.61,-0.238,0.0751,0.3131,0.199796,34.187,-350.227605,-350.218659,-350.217715,-350.260739,8
6219,CC1CC(C)(O)CO1,1.8061,70.74,-0.2392,0.0638,0.3029,0.175969,33.118,-386.155402,-386.146672,-386.145728,-386.188275,8
6220,CC1CCC(C)(C)C1,0.095,84.67,-0.2963,0.0786,0.3749,0.223655,35.724,-314.303423,-314.294262,-314.293318,-314.337109,8
6221,CC1CCC(C)(C)O1,1.2811,78.1,-0.2375,0.0803,0.3178,0.199287,34.497,-350.235737,-350.226717,-350.225773,-350.269192,8
6222,CC1CCC(C)(O)C1,1.3203,77.74,-0.2586,0.0696,0.3282,0.20014,34.549,-350.233076,-350.224245,-350.2233,-350.266195,8
6223,CC1COC(C)(C)C1,1.4546,77.85,-0.2376,0.08,0.3176,0.199478,34.395,-350.23103,-350.222005,-350.22106,-350.264403,8
6224,CC1COC(C)(C)O1,0.863,71.11,-0.2461,0.0872,0.3333,0.175184,33.039,-386.164393,-386.155537,-386.154593,-386.197731,8
6225,CC1OCC(C)(C)O1,1.0635,70.89,-0.2446,0.0811,0.3257,0.175387,32.907,-386.161796,-386.152941,-386.151997,-386.195164,8
6226,CC1(C(C1(C)C)O)C,1.2773,78.5,-0.2364,0.0734,0.3099,0.196834,38.273,-350.199972,-350.189612,-350.188667,-350.234081,8
6227,CC1(C)C(O)C1(C)O,2.0718,71.5,-0.2293,0.0656,0.295,0.173201,37.142,-386.126735,-386.116773,-386.115829,-386.160164,8
6228,CC1(O)C(O)C1(C)O,2.3756,64.52,-0.2263,0.0633,0.2896,0.149211,36.103,-422.046951,-422.037236,-422.036291,-422.080125,8
6229,CC1C(C1(C)C)(C)C,0.0551,85.88,-0.2463,0.0792,0.3255,0.220178,39.638,-314.275175,-314.264488,-314.263544,-314.309605,8
6230,CC1C(C)(C)C1(C)O,1.3824,78.82,-0.2372,0.0738,0.311,0.196584,38.492,-350.20328,-350.19296,-350.192016,-350.23712,8
6231,CC1C(C)(O)C1(C)O,1.7253,71.85,-0.2334,0.0706,0.3041,0.173108,37.203,-386.131502,-386.121536,-386.120592,-386.164933,8
6232,CC1(C(N1C)(C)C)C,1.1175,82.73,-0.2103,0.079,0.2893,0.208207,38.94,-330.312286,-330.301751,-330.300807,-330.346524,8
6233,CC1(CCC1(C)C)C,0.0443,84.38,-0.2733,0.0745,0.3478,0.221949,37.575,-314.276806,-314.26739,-314.266446,-314.309393,8
6234,CC1(C)CCC1(C)O,1.2984,77.53,-0.2499,0.0714,0.3213,0.197911,36.695,-350.207968,-350.198614,-350.19767,-350.240621,8
6235,CC1(COC1(C)C)C,1.6874,77.23,-0.2383,0.0733,0.3116,0.197773,36.139,-350.204379,-350.194968,-350.194024,-350.237449,8
6236,CC1(O)COC1(C)C,2.3051,70.53,-0.2402,0.0644,0.3046,0.17386,35.185,-386.133947,-386.124652,-386.123707,-386.16694,8
6237,CC1(O)CCC1(C)O,1.9976,70.81,-0.2427,0.0657,0.3085,0.174182,35.583,-386.13141,-386.122276,-386.121332,-386.163863,8
6238,CC(=N)NC(=O)C#C,1.013,70.08,-0.2616,-0.0503,0.2113,0.105809,29.652,-378.725503,-378.717098,-378.716154,-378.758852,8
6239,CC(=N)OC(=O)C#C,2.321,63.57,-0.2869,-0.0538,0.2331,0.092325,28.853,-398.59243,-398.584016,-398.583072,-398.626149,8
6240,CC(=N)OC(=O)C#N,4.7958,58.1,-0.3083,-0.0798,0.2284,0.081658,27.082,-414.690227,-414.68211,-414.681166,-414.723802,8
6241,CC(=O)CC(=O)C#C,3.2792,66.64,-0.2518,-0.0718,0.18,0.102714,30.259,-382.536842,-382.527932,-382.526987,-382.572086,8
6242,CC(=O)NC(=N)C#C,5.2364,68.71,-0.2458,-0.0435,0.2022,0.104885,30.278,-378.718797,-378.709985,-378.709041,-378.753316,8
6243,CC(=O)NC(=O)C#C,5.945,64.01,-0.2563,-0.0577,0.1986,0.092516,29.292,-398.617103,-398.608448,-398.607504,-398.651246,8
6244,C#CC(=O)NC(=N)N,0.5242,66.39,-0.2369,-0.0508,0.1861,0.095138,29.285,-394.788266,-394.780204,-394.779259,-394.820898,8
6245,C#CC(=O)CC(=O)N,2.6147,63.6,-0.2514,-0.0783,0.173,0.093225,29.156,-398.612534,-398.604232,-398.603288,-398.646425,8
6246,C#CC(=N)NC(=O)N,3.5836,65.23,-0.2567,-0.0466,0.2101,0.095279,29.253,-394.799402,-394.79129,-394.790346,-394.832238,8
6247,C#CC(=O)NC(=O)N,6.2655,60.24,-0.2613,-0.05,0.2114,0.082363,28.743,-414.680262,-414.672036,-414.671092,-414.713641,8
6248,CC(=N)NC(=O)C=O,1.5064,63.32,-0.2648,-0.0922,0.1726,0.106077,28.403,-415.906034,-415.897786,-415.896842,-415.939388,8
6249,CC(=N)OC(=O)C=O,3.7649,57.39,-0.2737,-0.0945,0.1793,0.092167,27.968,-435.765726,-435.757287,-435.756343,-435.799944,8
6250,CC(=O)NC(=N)C=O,3.918,62.59,-0.2671,-0.0777,0.1894,0.105545,28.731,-415.904301,-415.895703,-415.894758,-415.939102,8
6251,CC(=O)NC(=O)C=O,3.6107,57.59,-0.257,-0.0989,0.1581,0.093009,27.898,-435.798704,-435.790302,-435.789357,-435.832631,8
6252,C(=O)C(=O)NC(=N)N,2.0844,59.74,-0.2433,-0.0945,0.1488,0.095463,28.041,-431.968421,-431.960526,-431.959582,-432.001051,8
6253,C(=O)C(=N)NC(=O)N,5.1033,58.89,-0.2637,-0.0701,0.1937,0.095481,28.217,-431.968009,-431.95996,-431.959016,-432.001168,8
6254,C(=O)C(=O)NC(=O)N,2.1899,53.73,-0.2733,-0.1022,0.1711,0.08327,27.006,-451.876831,-451.869017,-451.868073,-451.909586,8
6255,CC(C)N=C(C#N)N,4.9401,74.22,-0.2598,-0.0377,0.2221,0.140575,33.311,-360.063097,-360.053808,-360.052864,-360.097006,8
6256,CC(C)N=C(C=O)N,2.6295,74.2,-0.2439,-0.0598,0.1842,0.151716,33.792,-381.146077,-381.136664,-381.13572,-381.180209,8
6257,CC(C)CC(=O)C#C,2.5889,75.55,-0.2634,-0.0561,0.2072,0.150098,33.915,-347.794481,-347.784972,-347.784027,-347.829061,8
6258,CC(C)CC(=O)C#N,3.6157,70.11,-0.2952,-0.0851,0.2101,0.139462,32.138,-363.895049,-363.885828,-363.884884,-363.929465,8
6259,CC(C)NC(=N)C#N,3.2412,72.78,-0.2486,-0.0393,0.2093,0.141284,32.677,-360.067912,-360.058662,-360.057718,-360.102112,8
6260,CC(C)NC(=O)C#C,3.6435,73.75,-0.2557,-0.0227,0.233,0.139554,33.336,-363.865598,-363.856155,-363.855211,-363.901323,8
6261,CC(C)OC(=O)C#C,1.9358,69.29,-0.2763,-0.0389,0.2374,0.127137,31.94,-383.743541,-383.734493,-383.733548,-383.777471,8
6262,CC(C)OC(=O)C#N,4.5539,63.98,-0.3125,-0.066,0.2465,0.116566,30.127,-399.843389,-399.834633,-399.833689,-399.877235,8
6263,CC(O)CC(=O)C#C,3.4616,68.88,-0.2599,-0.0696,0.1903,0.127224,32.01,-383.723559,-383.714625,-383.71368,-383.757457,8
6264,CC(O)CC(=O)C#N,4.6189,62.92,-0.2864,-0.0859,0.2005,0.116193,30.777,-399.818578,-399.809625,-399.808681,-399.852931,8
6265,CN(C)CC(=O)C#C,2.8791,71.97,-0.2236,-0.0585,0.1652,0.138698,32.673,-363.819828,-363.81047,-363.809525,-363.854562,8
6266,CN(C)CC(=O)C#N,4.199,67.02,-0.2407,-0.0864,0.1543,0.128079,30.971,-379.920959,-379.911866,-379.910922,-379.955482,8
6267,CC(C)CC(=O)C=O,1.0622,69.08,-0.2506,-0.0945,0.1561,0.15007,32.89,-384.970315,-384.960839,-384.959895,-385.005364,8
6268,CC(C)NC(=N)C=O,3.6937,72.06,-0.2352,-0.0672,0.168,0.1519,33.283,-381.141691,-381.132291,-381.131346,-381.175997,8
6269,CC(C)NC(=O)C=O,2.3846,67.37,-0.2494,-0.0744,0.175,0.140048,31.904,-401.046992,-401.037786,-401.036842,-401.082232,8
6270,CC(C)OC(=O)C=O,2.0644,62.89,-0.2631,-0.0824,0.1807,0.127115,30.952,-420.918571,-420.909512,-420.908568,-420.95296,8
6271,CC(O)CC(=O)C=O,1.2964,61.88,-0.2532,-0.0992,0.154,0.126533,31.714,-420.894574,-420.885365,-420.884421,-420.929401,8
6272,CN(C)CC(=O)C=O,1.8162,68.51,-0.2234,-0.0885,0.1349,0.138944,31.717,-400.995101,-400.985756,-400.984811,-401.030024,8
6273,CC(C)CC(C)C#C,0.7998,84.55,-0.2559,0.0559,0.3117,0.19731,37.811,-313.050656,-313.04036,-313.039416,-313.085833,8
6274,CC(C)CC(C)C#N,3.8035,78.8,-0.3118,0.0362,0.348,0.187158,35.676,-329.16158,-329.15165,-329.150706,-329.196504,8
6275,CC(C)CC(N)C#N,3.0265,76.11,-0.2684,0.0279,0.2964,0.176317,35.224,-345.203826,-345.193999,-345.193055,-345.238784,8
6276,CC(C)CC(O)C#C,1.2402,77.59,-0.2633,0.0326,0.2959,0.173607,36.586,-348.974538,-348.964435,-348.963491,-349.009739,8
6277,CC(C)CC(O)C#N,3.5656,72.41,-0.3003,0.0117,0.312,0.163365,34.494,-365.081232,-365.071514,-365.07057,-365.116239,8
6278,CC(C)NC(C)C#N,4.5632,76.44,-0.2404,0.0321,0.2724,0.175498,35.256,-345.197181,-345.187326,-345.186382,-345.232469,8
6279,CC(C)OC(C)C#C,0.9378,77.87,-0.2548,0.0411,0.2959,0.172925,36.377,-348.97196,-348.961901,-348.960957,-349.007271,8
6280,CC(C)OC(C)C#N,3.5945,72.77,-0.2788,0.0218,0.3006,0.162485,34.426,-365.079893,-365.070091,-365.069147,-365.117626,8
6281,CC(CN(C)C)C#N,4.1838,76.69,-0.2283,0.0383,0.2665,0.175768,34.49,-345.190422,-345.180685,-345.179741,-345.22519,8
6282,CC(O)CC(C)C#C,1.2033,77.16,-0.2547,0.0592,0.3138,0.17376,36.641,-348.979657,-348.969612,-348.968668,-349.014385,8
6283,CC(O)CC(C)C#N,4.8931,71.96,-0.279,0.038,0.317,0.163615,34.448,-365.088524,-365.078903,-365.077959,-365.122994,8
6284,CC(O)CC(N)C#N,1.567,69.49,-0.2601,0.0164,0.2766,0.153664,33.01,-381.134202,-381.125121,-381.124177,-381.167927,8
6285,CC(O)CC(O)C#C,3.8046,70.63,-0.2469,0.048,0.295,0.150639,34.717,-384.90269,-384.893255,-384.892311,-384.936773,8
6286,CC(O)CC(O)C#N,5.6182,65.32,-0.2799,0.0255,0.3054,0.140667,32.342,-401.010349,-401.001421,-401.000477,-401.043956,8
6287,CN(C)CC(N)C#N,4.798,73.23,-0.2355,0.0251,0.2606,0.16503,33.911,-361.231643,-361.222108,-361.221163,-361.265985,8
6288,CN(C)CC(O)C#N,5.6293,69.75,-0.2493,0.0193,0.2686,0.152676,32.598,-381.112239,-381.103066,-381.102122,-381.146296,8
6289,CC(C)CC(C)C=O,2.8416,79.42,-0.2444,-0.0175,0.2269,0.197246,36.632,-350.228721,-350.218393,-350.217448,-350.2646,8
6290,CC(C)CC(O)C=O,2.1541,72.88,-0.2721,-0.0357,0.2364,0.174054,34.776,-386.159311,-386.149581,-386.148637,-386.194272,8
6291,CC(C)CN(C)C=O,3.8558,76.64,-0.2393,0.0323,0.2716,0.186974,35.222,-366.298745,-366.288732,-366.287788,-366.334048,8
6292,CC(C)OC(C)C=O,2.9979,72.53,-0.2499,-0.0254,0.2245,0.172438,35.46,-386.152639,-386.142438,-386.141494,-386.188612,8
6293,CC(O)CC(C)C=O,3.3542,72.08,-0.2455,-0.0173,0.2283,0.173509,35.434,-386.156534,-386.146449,-386.145504,-386.192257,8
6294,CC(O)CC(O)C=O,4.0649,65.17,-0.2467,-0.0217,0.2251,0.15051,33.588,-422.086193,-422.076784,-422.07584,-422.120632,8
6295,CC(O)CN(C)C=O,4.7574,70.14,-0.2351,0.0314,0.2665,0.163498,34.019,-402.223251,-402.213546,-402.212602,-402.258186,8
6296,CC(=O)CC(O)C#C,3.5147,67.8,-0.2447,-0.0172,0.2275,0.126365,32.905,-383.719782,-383.710373,-383.709429,-383.754631,8
6297,CC(=O)CC(O)C#N,4.215,62.72,-0.2662,-0.0313,0.2349,0.115775,30.945,-399.826027,-399.816948,-399.816003,-399.860656,8
6298,CC(CC(C)=O)C#C,2.3407,74.46,-0.2464,-0.0163,0.2301,0.14971,34.302,-347.800058,-347.790337,-347.789393,-347.835053,8
6299,CC(CC(C)=O)C#N,3.8492,69.33,-0.2652,-0.0303,0.2349,0.139519,32.182,-363.908873,-363.899529,-363.898584,-363.943633,8
6300,CC(CC(N)=O)C#C,3.4142,70.78,-0.248,0.0258,0.2738,0.139558,33.96,-363.871568,-363.861978,-363.861034,-363.906475,8
6301,CC(CC(N)=O)C#N,4.9077,65.63,-0.2667,0.0116,0.2783,0.129399,31.818,-379.98063,-379.971457,-379.970513,-380.015196,8
6302,CC(NC(C)=O)C#C,3.163,72.23,-0.245,0.0258,0.2707,0.139031,33.706,-363.868168,-363.858398,-363.857454,-363.904409,8
6303,CC(NC(C)=O)C#N,3.8762,67.16,-0.2652,0.0072,0.2724,0.128739,31.63,-379.974805,-379.965453,-379.964509,-380.010348,8
6304,CC(NC(N)=O)C#C,3.2097,67.93,-0.2469,0.0408,0.2877,0.128933,33.096,-379.929519,-379.920349,-379.919405,-379.963671,8
6305,CC(NC(N)=O)C#N,3.8462,63.0,-0.2676,0.0226,0.2902,0.118593,31.046,-396.036713,-396.027886,-396.026942,-396.070914,8
6306,CC(OC(C)=O)C#C,1.5371,68.12,-0.2662,0.0108,0.2769,0.126575,32.248,-383.746941,-383.737582,-383.736638,-383.782012,8
6307,CC(OC(C)=O)C#N,3.1246,63.09,-0.2918,-0.0074,0.2844,0.116188,30.221,-399.852355,-399.84333,-399.842386,-399.887464,8
6308,CC(OC(N)=O)C#C,2.0976,64.17,-0.2655,0.0311,0.2966,0.116414,31.82,-399.811488,-399.802543,-399.801599,-399.845578,8
6309,CC(OC(N)=O)C#N,3.5706,59.21,-0.2902,0.0114,0.3016,0.105966,29.856,-415.917466,-415.908806,-415.907862,-415.951699,8
6310,NC(=O)CC(O)C#C,3.5367,64.14,-0.2407,0.0128,0.2535,0.116823,31.903,-399.794458,-399.785604,-399.78466,-399.828407,8
6311,NC(=O)CC(O)C#N,5.3863,59.03,-0.267,0.0084,0.2754,0.105707,30.558,-415.897898,-415.888972,-415.888028,-415.932165,8
6312,NC(CC(N)=O)C#N,4.5702,62.97,-0.2503,0.0075,0.2578,0.11953,30.411,-396.022958,-396.01442,-396.013476,-396.056583,8
6313,[NH3+]C(CC([O-])=O)C#C,6.0352,64.03,-0.2524,0.0118,0.2642,0.118261,29.976,-399.798592,-399.790354,-399.78941,-399.831537,8
6314,CC(=O)CC(O)C=O,2.9869,61.79,-0.2563,-0.0361,0.2203,0.126644,31.218,-420.906293,-420.897214,-420.896269,-420.940917,8
6315,CC(CC(C)=O)C=O,1.6016,69.04,-0.2519,-0.0234,0.2285,0.149563,33.001,-384.980682,-384.970986,-384.970042,-385.016405,8
6316,CC(CC(N)=O)C=O,2.3576,65.39,-0.2511,-0.0203,0.2308,0.139562,32.578,-401.052176,-401.042738,-401.041794,-401.087424,8
6317,CC(NC(C)=O)C=O,3.3129,67.32,-0.2497,-0.0311,0.2186,0.138936,32.445,-401.048854,-401.039115,-401.038171,-401.086177,8
6318,CC(NC(N)=O)C=O,3.8142,63.14,-0.2484,-0.027,0.2214,0.128897,31.82,-417.110603,-417.101492,-417.100548,-417.145209,8
6319,CC(OC(C)=O)C=O,2.4012,62.76,-0.2637,-0.0345,0.2291,0.1263,31.181,-420.927853,-420.918429,-420.917485,-420.963676,8
6320,CC(OC(N)=O)C=O,3.441,58.99,-0.2602,-0.0315,0.2288,0.116048,30.857,-436.992704,-436.983632,-436.982688,-437.027511,8
6321,CC(=O)CN(C)C=O,5.2768,67.1,-0.2403,-0.0282,0.212,0.139276,31.743,-401.042325,-401.03286,-401.031916,-401.07785,8
6322,CN(CC(=O)N)C=O,6.4665,63.47,-0.2402,0.014,0.2542,0.129117,31.432,-417.113353,-417.104042,-417.103098,-417.148567,8
6323,CN(CC([O-])=O)C=[NH2+],3.5215,61.26,-0.2331,0.013,0.2461,0.131286,28.497,-417.088739,-417.080968,-417.080024,-417.120825,8
6324,NC(=O)CC(O)C=O,1.809,59.58,-0.2463,-0.052,0.1944,0.11732,30.087,-436.979509,-436.971033,-436.970089,-437.013236,8
6325,CC(=NC)NC(=O)C,1.3289,74.87,-0.2394,-0.0074,0.232,0.151131,33.567,-381.168573,-381.158469,-381.157525,-381.205716,8
6326,CC(=NC)NC(=O)N,2.0027,70.98,-0.2347,0.0076,0.2423,0.140997,33.099,-397.230977,-397.221359,-397.220415,-397.266593,8
6327,CC(=NC)OC(=O)C,1.8772,68.4,-0.2568,0.0014,0.2582,0.138143,32.691,-401.041604,-401.031794,-401.03085,-401.077334,8
6328,CC(=NC)OC(=O)N,4.5253,65.47,-0.2616,-0.0012,0.2605,0.127959,31.745,-417.109984,-417.100593,-417.099649,-417.145762,8
6329,C[NH+]=C(N)CC([O-])=O,1.1805,63.07,-0.1918,0.0477,0.2396,0.127368,33.887,-417.109311,-417.098825,-417.097881,-417.147208,8
6330,CC(=O)NC(=NC)N,0.8311,70.67,-0.2199,-0.0011,0.2188,0.141159,32.686,-397.234171,-397.224793,-397.223849,-397.268999,8
6331,CC(C)OC(=NC)C,0.8157,78.2,-0.2382,0.034,0.2722,0.185012,36.598,-366.283776,-366.273182,-366.272238,-366.320128,8
6332,CC(=N)NC(=O)CO,4.2004,64.0,-0.2606,-0.0245,0.2361,0.129471,30.948,-417.097678,-417.088805,-417.087861,-417.131741,8
6333,CC(=O)CC(=O)CO,2.2408,62.92,-0.2505,-0.042,0.2085,0.126439,31.753,-420.903644,-420.89425,-420.893306,-420.938959,8
6334,CC(=O)NC(=N)CO,2.1453,64.73,-0.2561,-0.0114,0.2448,0.129613,31.203,-417.09817,-417.089154,-417.08821,-417.132721,8
6335,CC(=O)NC(=O)CN,4.7582,63.49,-0.2395,-0.022,0.2175,0.128807,31.73,-417.111036,-417.101443,-417.100499,-417.147217,8
6336,CC(=O)NC(=O)CO,7.0659,60.37,-0.2439,-0.0194,0.2245,0.115626,31.087,-436.980345,-436.970881,-436.969936,-437.016319,8
6337,CCC(=N)NC(=O)C,4.9072,70.93,-0.2435,-0.0097,0.2338,0.152498,32.764,-381.175161,-381.165605,-381.164661,-381.210983,8
6338,CCC(=N)NC(=O)N,5.4887,67.3,-0.245,0.0108,0.2559,0.142265,32.377,-397.237683,-397.228588,-397.227643,-397.271882,8
6339,CCC(=O)CC(=O)C,1.7155,69.43,-0.2474,-0.0379,0.2095,0.150657,32.775,-384.987045,-384.977594,-384.97665,-385.022005,8
6340,CCC(=O)CC(=O)N,2.5207,65.84,-0.2449,-0.0324,0.2125,0.140835,31.761,-401.061805,-401.052792,-401.051848,-401.096741,8
6341,CCC(=O)NC(=N)C,0.8694,72.53,-0.2517,-0.0073,0.2443,0.152717,32.643,-381.177126,-381.167702,-381.166757,-381.212432,8
6342,CCC(=O)NC(=O)C,5.704,67.2,-0.2415,-0.0178,0.2237,0.13953,32.227,-401.068565,-401.058976,-401.058032,-401.104357,8
6343,CCC(=O)NC(=N)N,0.7294,68.76,-0.2291,-0.0011,0.2281,0.142265,32.114,-397.240259,-397.231256,-397.230312,-397.274946,8
6344,CCC(=O)NC(=O)N,5.9312,63.48,-0.246,-0.0026,0.2434,0.129476,31.609,-417.131539,-417.122428,-417.121483,-417.166331,8
6345,CNC(=[NH2+])CC([O-])=O,0.5258,63.77,-0.1941,0.0431,0.2372,0.127517,33.722,-417.110282,-417.099873,-417.098928,-417.148508,8
6346,CC(=O)CC(=O)NC,2.3568,67.22,-0.2424,-0.0308,0.2116,0.139912,31.946,-401.059323,-401.049858,-401.048914,-401.094895,8
6347,CNC(=O)CC(=O)N,3.0943,63.35,-0.2405,0.0118,0.2523,0.129968,31.434,-417.132543,-417.123317,-417.122373,-417.167535,8
6348,CC(=N)NC(=O)NC,3.7121,68.85,-0.2378,0.0059,0.2437,0.142152,31.761,-397.242301,-397.233048,-397.232103,-397.277064,8
6349,CC(=O)NC(=O)NC,2.0059,64.26,-0.2498,-0.0091,0.2407,0.129689,30.857,-417.144421,-417.135188,-417.134244,-417.179763,8
6350,CNC(=O)NC(=O)N,5.9575,60.59,-0.2518,0.0193,0.2711,0.118523,31.224,-433.188757,-433.179582,-433.178638,-433.223683,8
6351,CC(=O)NC(=N)OC,4.0249,64.07,-0.2543,-0.0054,0.2489,0.129249,30.88,-417.107888,-417.098738,-417.097794,-417.143069,8
6352,COC(=N)NC(=O)N,3.5536,61.01,-0.2482,0.0186,0.2668,0.118785,30.542,-433.159592,-433.150847,-433.149903,-433.19364,8
6353,CC(=O)CC(=O)OC,2.2976,62.99,-0.251,-0.0233,0.2277,0.127402,30.856,-420.931432,-420.922178,-420.921234,-420.966972,8
6354,COC(=O)CC(=O)N,3.3303,59.28,-0.2481,-0.0049,0.2432,0.117694,29.925,-437.007339,-436.998618,-436.997674,-437.041777,8
6355,CC(=N)NC(=O)OC,4.3032,64.98,-0.2481,0.0068,0.2549,0.129205,30.992,-417.104436,-417.095192,-417.094248,-417.139459,8
6356,CC(=O)NC(=O)OC,4.8697,60.41,-0.2552,-0.009,0.2463,0.116696,30.122,-437.007658,-436.998487,-436.997543,-437.042699,8
6357,COC(=O)NC(=N)N,1.6403,61.88,-0.2303,0.018,0.2483,0.119272,30.168,-433.176489,-433.167902,-433.166957,-433.209991,8
6358,COC(=O)NC(=O)N,5.1276,56.63,-0.2606,0.0127,0.2734,0.106529,29.574,-453.070527,-453.061776,-453.060832,-453.104809,8
6359,C(C(=O)NC(=N)N)O,1.8332,61.72,-0.2414,-0.015,0.2264,0.118996,30.485,-433.162232,-433.15373,-433.152786,-433.19572,8
6360,C(C(=O)CO)C(=O)N,2.6933,59.47,-0.2478,-0.0311,0.2167,0.116778,30.7,-436.978299,-436.969495,-436.968551,-437.012638,8
6361,C(C(=N)NC(=O)N)O,3.4293,60.98,-0.2512,0.0081,0.2593,0.1194,30.803,-433.160948,-433.152368,-433.151424,-433.194424,8
6362,C(C(=O)NC(=O)N)O,5.9599,56.52,-0.2653,-0.0172,0.2481,0.1063,29.797,-453.054346,-453.045792,-453.044848,-453.088295,8
6363,C(C(=O)NC(=O)N)N,5.2263,59.79,-0.2415,-0.0063,0.2352,0.118819,31.093,-433.174037,-433.164964,-433.164019,-433.208966,8
6364,CC(C)CC(=O)CO,2.8583,71.86,-0.2647,-0.0243,0.2404,0.174023,34.934,-386.167905,-386.158059,-386.157115,-386.2034,8
6365,CC(C)NC(=O)CO,4.3663,69.6,-0.2531,0.0242,0.2773,0.163548,34.276,-402.239413,-402.229622,-402.228677,-402.276137,8
6366,CC(C)OC(=O)CN,1.8938,68.67,-0.244,0.0181,0.262,0.163431,34.398,-402.239783,-402.229779,-402.228835,-402.275999,8
6367,CC(C)OC(=O)CO,3.1553,65.38,-0.2675,0.0072,0.2746,0.150967,33.229,-422.119421,-422.109898,-422.108954,-422.154209,8
6368,CC(O)CC(=O)CO,4.2729,65.24,-0.262,-0.0238,0.2381,0.150667,33.677,-422.092774,-422.083238,-422.082294,-422.127786,8
6369,CCC(=O)CC(C)C,2.3377,78.93,-0.2409,-0.0068,0.2341,0.197058,36.819,-350.244453,-350.234024,-350.23308,-350.280625,8
6370,CCC(=O)CC(C)O,3.408,72.26,-0.2509,-0.0221,0.2288,0.174253,34.828,-386.174569,-386.164781,-386.163837,-386.209769,8
6371,CCC(=O)NC(C)C,3.3235,76.93,-0.2395,0.0384,0.2779,0.186699,36.156,-366.315288,-366.304958,-366.304014,-366.352289,8
6372,CCC(=O)OC(C)C,1.7317,72.44,-0.2641,0.0218,0.2858,0.174071,34.905,-386.197733,-386.187694,-386.18675,-386.233754,8
6373,CN(C)CC(=O)CO,3.5179,69.06,-0.2315,-0.0273,0.2043,0.162793,33.707,-402.19432,-402.184784,-402.18384,-402.22897,8
6374,CC(C)CC(=O)NC,3.2493,76.58,-0.242,0.0368,0.2788,0.186852,36.034,-366.310724,-366.300368,-366.299424,-366.347213,8
6375,CNC(=O)CC(C)O,3.5687,69.52,-0.2341,0.0385,0.2726,0.164011,34.229,-402.238837,-402.229084,-402.228139,-402.273932,8
6376,CC(C)NC(=O)NC,3.4016,73.61,-0.2369,0.0651,0.302,0.175727,35.728,-382.370706,-382.360463,-382.359519,-382.406349,8
6377,CC(C)OC(=O)NC,2.2656,69.89,-0.2479,0.0685,0.3164,0.163365,34.348,-402.256823,-402.246801,-402.245857,-402.292469,8
6378,CC(C)CC(=O)OC,1.4909,72.18,-0.268,0.0177,0.2857,0.174454,34.645,-386.188414,-386.178409,-386.177464,-386.22425,8
6379,COC(=O)CC(C)O,2.9911,65.58,-0.2561,0.0033,0.2595,0.151731,32.638,-422.118347,-422.109008,-422.108064,-422.153026,8
6380,CN(C)CC(=O)OC,1.8579,69.66,-0.2144,0.0165,0.2309,0.163037,33.418,-402.213721,-402.203984,-402.20304,-402.248815,8
6381,CC(C)NC(=O)OC,2.2023,69.53,-0.2473,0.0636,0.3108,0.163554,34.248,-402.252396,-402.242431,-402.241487,-402.288103,8
6382,CC(C)N=C(C)OC,0.7213,78.55,-0.2424,0.0349,0.2773,0.185607,36.361,-366.280378,-366.269933,-366.268989,-366.316617,8
6383,CC(=O)CC(O)CO,3.6397,65.16,-0.2461,-0.0165,0.2295,0.150971,33.538,-422.090005,-422.080488,-422.079543,-422.12526,8
6384,CC(C[NH3+])CC([O-])=O,6.757,68.16,-0.2365,0.037,0.2736,0.165854,32.411,-402.241357,-402.232461,-402.231517,-402.275118,8
6385,CC(CO)CC(C)=O,3.7423,71.95,-0.2438,-0.0092,0.2345,0.17348,35.628,-386.163763,-386.153518,-386.152574,-386.199537,8
6386,CC(CO)CC(N)=O,4.4202,68.33,-0.2448,0.0337,0.2785,0.163224,35.308,-402.235132,-402.224892,-402.223948,-402.271306,8
6387,CC(CO)NC(C)=O,3.8986,69.51,-0.2354,0.0418,0.2773,0.163321,34.722,-402.237581,-402.22746,-402.226516,-402.274425,8
6388,CC(CO)NC(N)=O,4.0703,65.33,-0.2381,0.062,0.3001,0.153257,34.124,-418.298942,-418.289445,-418.288501,-418.333323,8
6389,CC(CO)OC(C)=O,1.367,64.94,-0.2716,0.0118,0.2834,0.151021,33.267,-422.118575,-422.108941,-422.107997,-422.153776,8
6390,CC(CO)OC(N)=O,2.2677,61.14,-0.2693,0.052,0.3213,0.140795,32.888,-438.182779,-438.173512,-438.172567,-438.217165,8
6391,CCC(C)CC(C)=O,2.4778,78.98,-0.2418,-0.0081,0.2337,0.196976,36.875,-350.24224,-350.231781,-350.230837,-350.27826,8
6392,CCC(C)CC(N)=O,3.3467,75.39,-0.2434,0.0348,0.2782,0.186768,36.548,-366.313687,-366.303301,-366.302357,-366.349869,8
6393,CCC(C)NC(C)=O,3.3989,76.36,-0.2392,0.0388,0.2781,0.186354,36.296,-366.314766,-366.30426,-366.303316,-366.352332,8
6394,CCC(C)NC(N)=O,3.3611,72.36,-0.2415,0.0589,0.3004,0.176367,35.583,-382.376231,-382.36637,-382.365426,-382.411403,8
6395,CCC(C)OC(C)=O,1.8819,72.1,-0.2647,0.0198,0.2844,0.173982,34.93,-386.197093,-386.186999,-386.186055,-386.232932,8
6396,CCC(C)OC(N)=O,2.3269,68.34,-0.2646,0.0595,0.3241,0.163838,34.492,-402.261393,-402.251732,-402.250788,-402.296106,8
6397,CCC([NH3+])CC([O-])=O,6.5322,68.37,-0.2451,0.032,0.2771,0.165579,32.601,-402.245231,-402.236307,-402.235363,-402.278977,8
6398,CCC(O)CC(C)=O,3.5297,72.33,-0.2377,-0.008,0.2297,0.173773,35.483,-386.167896,-386.15782,-386.156876,-386.203558,8
6399,CCC(O)CC(N)=O,3.6513,68.5,-0.2351,0.0364,0.2715,0.16422,34.466,-402.243161,-402.233627,-402.232683,-402.277857,8
6400,CC[NH+](C)CC([O-])=O,5.1864,68.72,-0.2437,0.0204,0.2642,0.164413,32.629,-402.22688,-402.217699,-402.216755,-402.261246,8
6401,C[NH2+]C(C)CC([O-])=O,6.3591,68.55,-0.2451,0.032,0.2771,0.165037,32.528,-402.237918,-402.228883,-402.227939,-402.271819,8
6402,COC(C)CC(C)=O,1.9133,72.18,-0.2418,-0.0069,0.2349,0.172936,35.313,-386.159167,-386.148868,-386.147924,-386.195643,8
6403,COC(C)CC(N)=O,4.1481,68.75,-0.234,0.0396,0.2736,0.163717,34.313,-402.232535,-402.222842,-402.221898,-402.267699,8
6404,NC(=O)CC(O)CO,3.9023,61.06,-0.2363,0.033,0.2693,0.141041,33.095,-438.162444,-438.153239,-438.152295,-438.196831,8
6405,[NH3+]C(CO)CC([O-])=O,5.3843,61.18,-0.2494,0.0281,0.2775,0.142251,31.234,-438.167538,-438.158893,-438.157949,-438.201006,8
6406,NCC([NH3+])CC([O-])=O,6.8874,64.82,-0.2446,0.0331,0.2777,0.155072,31.89,-418.289301,-418.280563,-418.279619,-418.322791,8
6407,[NH3+]CC(O)CC([O-])=O,7.0042,61.31,-0.251,0.028,0.279,0.142414,31.187,-438.170241,-438.161641,-438.160696,-438.203795,8
6408,CC(C)CC(C)CO,1.2607,81.88,-0.2625,0.0775,0.34,0.221014,39.16,-351.415106,-351.404271,-351.403327,-351.450975,8
6409,CC(C)CC(O)CO,2.3526,74.72,-0.2554,0.0605,0.3159,0.198244,37.205,-387.345208,-387.335001,-387.334057,-387.380554,8
6410,CC(C)OC(C)CO,2.2924,75.16,-0.2467,0.0695,0.3162,0.197446,37.211,-387.343309,-387.333031,-387.332087,-387.378637,8
6411,CC(O)CC(C)CO,2.0022,74.69,-0.2592,0.0684,0.3276,0.197686,37.856,-387.342606,-387.332121,-387.331177,-387.37835,8
6412,CC(O)CC(O)CO,4.4538,68.1,-0.247,0.0526,0.2997,0.175157,35.622,-423.276529,-423.266819,-423.265875,-423.310991,8
6413,CCC(C)CC(C)C,0.0392,89.05,-0.2943,0.0792,0.3736,0.244501,40.391,-315.492776,-315.481721,-315.480777,-315.528973,8
6414,CCC(C)CC(C)O,1.3703,82.05,-0.2612,0.0719,0.3331,0.221025,39.171,-351.41995,-351.409159,-351.408214,-351.456019,8
6415,CCC(C)OC(C)C,0.9905,82.38,-0.2428,0.0807,0.3235,0.220166,39.115,-351.420189,-351.409388,-351.408443,-351.456014,8
6416,CCC(O)CC(C)C,1.3154,82.13,-0.2613,0.0703,0.3316,0.220968,39.155,-351.421805,-351.411033,-351.410089,-351.457697,8
6417,CCC(O)CC(C)O,2.7638,75.15,-0.2575,0.0657,0.3232,0.197461,37.941,-387.34825,-387.337799,-387.336855,-387.383541,8
6418,COC(C)CC(C)C,1.0119,82.46,-0.248,0.0798,0.3279,0.220478,38.804,-351.41154,-351.400683,-351.399739,-351.447931,8
6419,COC(C)CC(C)O,2.9969,75.59,-0.2442,0.0736,0.3179,0.197725,36.946,-387.342146,-387.331912,-387.330968,-387.377341,8
6420,CC1(CC(=N)O1)C#C,2.6979,69.28,-0.2657,0.0137,0.2795,0.11677,29.576,-362.632436,-362.624564,-362.62362,-362.664491,8
6421,CC1(CC(=N)O1)C#N,3.246,64.05,-0.2875,-0.0067,0.2809,0.10636,27.584,-378.736254,-378.728722,-378.727778,-378.768124,8
6422,CC1(CC(=O)C1)C#C,2.328,71.3,-0.2449,-0.0252,0.2198,0.127444,30.842,-346.582379,-346.574203,-346.573259,-346.614943,8
6423,CC1(CC(=O)C1)C#N,2.4594,66.07,-0.2642,-0.0415,0.2227,0.117196,28.73,-362.689651,-362.681824,-362.68088,-362.722054,8
6424,CC1(CC(=O)N1)C#C,3.5383,68.12,-0.2515,0.022,0.2735,0.11681,30.115,-362.653786,-362.645743,-362.644798,-362.686082,8
6425,CC1(CC(=O)O1)C#C,4.0871,64.0,-0.2741,0.0056,0.2797,0.10476,28.544,-382.536798,-382.529105,-382.528161,-382.568709,8
6426,CC1(CC(=O)O1)C#N,4.0862,58.92,-0.2983,-0.0151,0.2832,0.094339,26.56,-398.639678,-398.632322,-398.631378,-398.671404,8
6427,C#CC1(CC(=O)C1)O,2.9844,63.98,-0.246,-0.0274,0.2185,0.103479,29.729,-382.505928,-382.497952,-382.497008,-382.538673,8
6428,C1C(=O)CC1(C#N)O,1.7849,59.29,-0.2667,-0.0445,0.2222,0.093144,27.655,-398.61072,-398.603111,-398.602167,-398.643227,8
6429,CC1(CC(=N)O1)C=O,0.9009,63.68,-0.2637,-0.0472,0.2165,0.116637,28.536,-399.812098,-399.804164,-399.803219,-399.844728,8
6430,CC1(CC(=O)C1)C=O,0.2123,66.67,-0.2581,-0.0323,0.2258,0.127474,29.567,-383.762417,-383.754283,-383.753339,-383.795227,8
6431,CC1(CC(=O)N1)C=O,1.5338,63.14,-0.2584,-0.0414,0.217,0.116833,28.953,-399.834367,-399.826323,-399.825378,-399.867141,8
6432,CC1(CC(=O)O1)C=O,3.4829,58.15,-0.274,-0.0522,0.2217,0.104589,27.495,-419.715147,-419.707385,-419.706441,-419.747773,8
6433,C1C(=O)CC1(C=O)O,0.6571,59.34,-0.2552,-0.0496,0.2056,0.103978,28.051,-419.690936,-419.683287,-419.682342,-419.723413,8
6434,CC1(CC(O)C1)C#C,1.4598,74.13,-0.2506,0.0529,0.3036,0.151747,32.835,-347.759915,-347.751373,-347.750429,-347.792307,8
6435,CC1(CC(O)C1)C#N,4.1955,68.72,-0.2764,0.0335,0.3099,0.141618,30.661,-363.868959,-363.860787,-363.859843,-363.901183,8
6436,CC1CC(C)(C1)C#C,0.6528,81.34,-0.2522,0.0583,0.3105,0.175097,34.206,-311.836593,-311.827666,-311.826722,-311.869522,8
6437,CC1CC(C)(C1)C#N,4.0472,75.91,-0.3004,0.0397,0.3401,0.164901,32.084,-327.945925,-327.937335,-327.936391,-327.978761,8
6438,CC1CC(C)(N1)C#N,5.0378,72.34,-0.2426,0.0286,0.2712,0.153386,31.546,-343.985094,-343.976612,-343.975668,-344.017803,8
6439,CC1CC(C)(O1)C#C,1.646,74.3,-0.2501,0.0338,0.2839,0.150968,32.654,-347.763768,-347.755039,-347.754095,-347.796806,8
6440,CC1CC(C)(O1)C#N,4.3279,68.97,-0.2742,0.0141,0.2883,0.140647,30.638,-363.870763,-363.862365,-363.861421,-363.903617,8
6441,CC1CC(N)(C1)C#N,2.9447,72.6,-0.2649,0.0287,0.2936,0.154025,31.621,-343.990204,-343.981725,-343.980781,-344.022968,8
6442,CC1CC(O)(C1)C#C,1.1517,74.18,-0.2543,0.0331,0.2874,0.151421,33.009,-347.762193,-347.753514,-347.75257,-347.794927,8
6443,CC1CC(O)(C1)C#N,3.2563,68.89,-0.2878,0.0129,0.3007,0.141125,30.924,-363.869053,-363.860741,-363.859797,-363.901634,8
6444,CC1(CN(C1)C)C#N,3.5525,73.41,-0.232,0.0296,0.2615,0.153348,30.946,-343.978804,-343.970391,-343.969447,-344.011361,8
6445,CN1CC(C1)(C#N)N,2.301,70.08,-0.226,0.0261,0.252,0.142225,30.586,-360.020447,-360.012096,-360.011152,-360.05302,8
6446,CN1CC(C1)(C#C)O,1.6853,71.62,-0.2141,0.0318,0.2459,0.139529,31.97,-363.79243,-363.783849,-363.782904,-363.825103,8
6447,CN1CC(C1)(C#N)O,2.8292,66.42,-0.2313,0.0116,0.2429,0.129227,29.91,-379.898416,-379.890199,-379.889255,-379.930904,8
6448,NC1(CC(O)C1)C#N,1.6189,65.56,-0.2638,0.022,0.2858,0.131366,29.504,-379.916063,-379.908357,-379.907413,-379.947757,8
6449,OC1CC(O)(C1)C#C,2.2763,67.11,-0.2529,0.0263,0.2792,0.128433,31.148,-383.686303,-383.678279,-383.677335,-383.718191,8
6450,OC1CC(O)(C1)C#N,1.9213,61.85,-0.2719,0.0058,0.2777,0.118033,29.152,-399.792012,-399.784305,-399.783361,-399.823801,8
6451,CC1(CC(O)C1)C=O,2.2392,68.39,-0.2512,-0.0216,0.2296,0.151642,31.754,-384.940192,-384.931603,-384.930659,-384.973216,8
6452,CC1CC(C)(C1)C=O,2.8647,75.85,-0.2444,-0.0162,0.2282,0.174985,33.052,-349.016177,-349.007211,-349.006267,-349.049661,8
6453,CC1CC(C)(O1)C=O,2.1106,68.64,-0.24,-0.0273,0.2127,0.15084,31.563,-384.944415,-384.935633,-384.934689,-384.978101,8
6454,CC1CC(O)(C1)C=O,2.5153,69.23,-0.264,-0.0341,0.2299,0.151987,31.239,-384.947771,-384.939453,-384.938509,-384.980372,8
6455,CN1CC(C1)(C=O)O,2.5352,66.71,-0.2221,-0.0441,0.1781,0.140084,30.193,-400.976933,-400.968672,-400.967728,-401.009696,8
6456,OC1CC(O)(C1)C=O,0.9996,61.82,-0.2636,-0.0394,0.2242,0.128533,29.979,-420.871345,-420.863367,-420.862423,-420.903637,8
6457,CC1(CO)CC(=N)O1,1.524,65.86,-0.2633,0.0234,0.2867,0.14127,30.505,-401.004539,-400.996395,-400.995451,-401.037012,8
6458,CC1(CC(=O)C1)CO,3.0958,68.32,-0.2386,-0.0164,0.2222,0.151322,32.083,-384.947906,-384.939262,-384.938317,-384.981124,8
6459,CC1(CO)CC(=O)N1,2.3286,64.91,-0.252,0.0242,0.2762,0.141103,31.186,-401.022194,-401.013812,-401.012868,-401.054926,8
6460,CC1(CO)CC(=O)O1,3.0538,60.78,-0.277,0.0057,0.2826,0.129275,29.483,-420.909234,-420.901275,-420.900331,-420.94155,8
6461,CCC1(C)CC(=N)O1,3.0177,73.04,-0.2566,0.0326,0.2892,0.164381,32.114,-365.081396,-365.072838,-365.071893,-365.114311,8
6462,CCC1(CC(=O)C1)C,2.9984,75.17,-0.2383,-0.0164,0.2218,0.174678,33.393,-349.025232,-349.016344,-349.0154,-349.058828,8
6463,CCC1(C)CC(=O)N1,4.0187,72.11,-0.2439,0.0391,0.2831,0.164274,32.703,-365.099941,-365.091185,-365.09024,-365.13318,8
6464,CCC1(C)CC(=O)O1,4.2568,67.89,-0.2693,0.0152,0.2845,0.1523,31.137,-384.986329,-384.977926,-384.976982,-385.019128,8
6465,CCC1(CC(=O)C1)O,3.2276,68.05,-0.24,-0.0194,0.2206,0.150847,32.374,-384.953045,-384.944376,-384.943432,-384.986365,8
6466,CC1(CC(=O)C1)OC,3.051,68.52,-0.2407,-0.0195,0.2213,0.150655,31.893,-384.942274,-384.933653,-384.932709,-384.975392,8
6467,C1C(=O)CC1(CO)O,3.7632,61.18,-0.2389,-0.019,0.2199,0.127926,30.635,-420.877294,-420.869091,-420.868147,-420.909989,8
6468,CC1(CO)CC(O)C1,1.6259,70.83,-0.2539,0.0703,0.3242,0.175377,34.305,-386.125256,-386.11614,-386.115195,-386.158486,8
6469,CC1CC(C)(CO)C1,1.5253,78.13,-0.2542,0.0679,0.3221,0.198982,35.421,-350.200217,-350.190833,-350.189889,-350.233907,8
6470,CC1CC(C)(CO)O1,2.5095,70.93,-0.2453,0.0751,0.3205,0.175587,33.384,-386.135248,-386.126348,-386.125404,-386.168556,8
6471,CC1CC(O)(CO)C1,2.4545,70.54,-0.2551,0.0639,0.319,0.175639,33.966,-386.13046,-386.12151,-386.120566,-386.163569,8
6472,CCC1(C)CC(C)C1,0.0582,85.35,-0.2738,0.0805,0.3543,0.222323,36.734,-314.277944,-314.268337,-314.267393,-314.311713,8
6473,CCC1(C)CC(C)O1,1.447,78.21,-0.2382,0.0812,0.3193,0.198527,35.16,-350.210711,-350.201326,-350.200381,-350.244573,8
6474,CCC1(C)CC(O)C1,1.5755,77.68,-0.2538,0.0738,0.3276,0.199008,35.457,-350.202428,-350.193164,-350.192219,-350.23583,8
6475,CCC1(O)CC(C)C1,1.2887,78.35,-0.2509,0.0695,0.3204,0.198614,35.65,-350.206871,-350.197498,-350.196553,-350.240464,8
6476,CCC1(O)CC(O)C1,0.4385,70.82,-0.2475,0.072,0.3196,0.175272,34.3,-386.13109,-386.122102,-386.121157,-386.16408,8
6477,CN1CC(C1)(CO)O,2.0888,68.36,-0.2238,0.0701,0.2939,0.164365,32.591,-402.164617,-402.155924,-402.15498,-402.197573,8
6478,COC1(C)CC(C)C1,1.0913,78.68,-0.241,0.0835,0.3245,0.198497,35.151,-350.196777,-350.187468,-350.186524,-350.230177,8
6479,COC1(C)CC(O)C1,2.5419,71.12,-0.2464,0.0751,0.3215,0.175392,33.53,-386.120977,-386.112216,-386.111272,-386.153618,8
6480,CC1(CN(C1)C)OC,1.6015,76.19,-0.2056,0.0816,0.2872,0.186517,34.172,-366.227444,-366.218159,-366.217215,-366.260966,8
6481,OCC1(O)CC(O)C1,1.9822,63.88,-0.247,0.0651,0.3121,0.1524,32.553,-422.055605,-422.047064,-422.04612,-422.088135,8
6482,CC(=N)OC1(C)CC1,1.1884,72.75,-0.2546,0.0331,0.2877,0.163427,33.029,-365.065114,-365.056156,-365.055212,-365.098584,8
6483,CC(=O)CC1(CC1)C,2.5409,75.19,-0.2356,-0.0104,0.2252,0.174657,33.842,-349.019458,-349.010177,-349.009233,-349.054201,8
6484,CC(=O)CC1(C)CN1,2.3846,71.55,-0.241,-0.0167,0.2243,0.163401,32.944,-365.061042,-365.051924,-365.05098,-365.095256,8
6485,CC(=O)CC1(C)CO1,2.6419,68.19,-0.2413,-0.0139,0.2274,0.150747,32.157,-384.94718,-384.938218,-384.937274,-384.981149,8
6486,CC(=O)CC1(CC1)O,3.2992,68.36,-0.2415,-0.0236,0.2179,0.151211,32.145,-384.950976,-384.942267,-384.941322,-384.984562,8
6487,CC(=O)NC1(CC1)C,3.3059,72.37,-0.2371,0.0345,0.2716,0.163683,33.414,-365.091173,-365.081898,-365.080954,-365.125879,8
6488,CC(=O)OC1(CC1)C,1.6576,68.38,-0.2602,0.0168,0.277,0.150956,32.177,-384.970718,-384.961752,-384.960808,-385.004659,8
6489,CC1(CC1)CC(=O)N,3.6816,71.42,-0.2367,0.0334,0.2701,0.164397,33.543,-365.092459,-365.083388,-365.082443,-365.126344,8
6490,CC1(CC(N)=O)CN1,3.8562,68.11,-0.2334,0.0349,0.2683,0.153972,31.872,-381.13895,-381.130376,-381.129432,-381.172317,8
6491,CC1(CC(N)=O)CO1,3.0977,64.35,-0.2408,0.0288,0.2696,0.140893,31.408,-401.021833,-401.013239,-401.012295,-401.055464,8
6492,CC1(CC([O-])=O)C[NH2+]1,5.7108,64.32,-0.2519,0.0217,0.2735,0.142236,29.654,-401.019797,-401.011809,-401.010865,-401.052387,8
6493,CC1(CC1)NC(=O)N,3.6666,68.52,-0.2384,0.0546,0.293,0.153186,33.176,-381.152506,-381.143551,-381.142607,-381.18602,8
6494,CC1(CC1)OC(=O)N,2.2178,64.66,-0.2599,0.0568,0.3168,0.140874,31.702,-401.035233,-401.026713,-401.025769,-401.068093,8
6495,C1CC1(CC(=O)N)O,4.1195,64.47,-0.2318,0.0392,0.271,0.140852,32.108,-401.017758,-401.009085,-401.00814,-401.051402,8
6496,[NH3+]C1(CC([O-])=O)CC1,6.2975,64.42,-0.2434,0.0321,0.2756,0.142397,30.028,-401.022328,-401.014375,-401.01343,-401.054859,8
6497,CC(C)CC1(CC1)C,0.0583,85.22,-0.2591,0.0794,0.3385,0.221944,37.472,-314.270249,-314.260353,-314.259409,-314.304856,8
6498,CC(C)CC1(C)CO1,1.7324,78.15,-0.2588,0.0812,0.3401,0.197856,35.873,-350.200285,-350.190619,-350.189675,-350.2345,8
6499,CC(C)CC1(CC1)O,1.2295,78.42,-0.2459,0.0719,0.3178,0.198184,36.3,-350.19868,-350.189108,-350.188164,-350.232794,8
6500,CC(C)OC1(CC1)C,1.0507,78.84,-0.2397,0.0823,0.322,0.197291,36.333,-350.195954,-350.186235,-350.185291,-350.230443,8
6501,CC(O)CC1(C)CC1,1.4856,78.64,-0.2555,0.0698,0.3253,0.198402,36.27,-350.199523,-350.189905,-350.188961,-350.233648,8
6502,CC(O)CC1(C)CO1,2.8061,71.29,-0.2588,0.0659,0.3247,0.174503,34.575,-386.126427,-386.117097,-386.116153,-386.160315,8
6503,CC(O)CC1(O)CC1,2.3275,70.99,-0.2457,0.0589,0.3046,0.175344,34.488,-386.127029,-386.117965,-386.117021,-386.160463,8
6504,CC1(C)CC1(C)C#C,0.8193,82.19,-0.2352,0.056,0.2913,0.173766,36.151,-311.836502,-311.826969,-311.826025,-311.869636,8
6505,CC1(C)CC1(C)C#N,4.2379,76.54,-0.274,0.0378,0.3118,0.163617,33.97,-327.945894,-327.936716,-327.935772,-327.978896,8
6506,CC1(C)CC1(N)C#N,5.1168,72.84,-0.2456,0.0316,0.2772,0.152229,33.893,-343.986168,-343.976972,-343.976028,-344.019238,8
6507,CC1(C)CC1(O)C#C,1.0578,75.27,-0.2375,0.0364,0.2739,0.149973,34.949,-347.760482,-347.751256,-347.750312,-347.793299,8
6508,CC1(C)CC1(O)C#N,3.6547,69.74,-0.2748,0.0173,0.2921,0.139782,32.775,-363.867564,-363.858728,-363.857783,-363.900188,8
6509,CC1(C)NC1(C)C#C,1.1796,78.91,-0.2321,0.0387,0.2707,0.162182,35.425,-327.88232,-327.872833,-327.871889,-327.915571,8
6510,CC1(C)NC1(C)C#N,3.1847,73.36,-0.2608,0.0187,0.2795,0.151945,33.295,-343.989825,-343.9807,-343.979755,-344.022912,8
6511,CC1(C)OC1(C)C#C,1.781,74.81,-0.2554,0.0291,0.2845,0.149181,34.813,-347.766259,-347.756816,-347.755872,-347.799577,8
6512,CC1(C)OC1(C)C#N,4.0863,69.41,-0.2891,0.0086,0.2977,0.138884,32.752,-363.872522,-363.863426,-363.862482,-363.905669,8
6513,CC1(N)CC1(N)C#N,4.8344,69.2,-0.2378,0.0267,0.2645,0.141008,33.671,-360.029114,-360.019889,-360.018945,-360.062338,8
6514,CC1(N)CC1(O)C#N,4.047,66.33,-0.2427,0.0108,0.2534,0.128589,32.536,-379.909498,-379.900699,-379.899755,-379.942109,8
6515,CC1(O)CC1(C)C#C,2.0565,75.25,-0.2351,0.056,0.291,0.149827,35.107,-347.759346,-347.750038,-347.749094,-347.792267,8
6516,CC1(O)CC1(C)C#N,5.424,69.69,-0.2743,0.0377,0.312,0.139679,32.925,-363.868539,-363.859596,-363.858651,-363.901298,8
6517,CC1(O)CC1(N)C#N,6.1713,65.95,-0.2475,0.0317,0.2792,0.128213,32.89,-379.908296,-379.899279,-379.898335,-379.941223,8
6518,CC1(O)CC1(O)C#C,1.9582,68.4,-0.2376,0.0373,0.2749,0.12607,33.893,-383.682917,-383.673914,-383.67297,-383.715538,8
6519,CC1(O)CC1(O)C#N,3.7144,62.88,-0.2667,0.0155,0.2822,0.115998,31.585,-399.79211,-399.783569,-399.782625,-399.82448,8
6520,CC1(C)CC1(C)C=O,2.718,76.61,-0.2452,-0.0217,0.2234,0.174021,34.787,-349.017117,-349.007684,-349.00674,-349.050498,8
6521,CC1(C)CC1(O)C=O,2.2291,69.75,-0.245,-0.0277,0.2173,0.150433,33.545,-384.942948,-384.933976,-384.933032,-384.975597,8
6522,CC1(C)NC1(C)C=O,2.3083,73.38,-0.2478,-0.034,0.2138,0.162756,33.876,-365.063781,-365.0545,-365.053555,-365.09711,8
6523,CC1(C)OC1(C)C=O,3.4841,69.38,-0.2512,-0.0365,0.2147,0.149176,33.607,-384.942718,-384.933257,-384.932313,-384.976575,8
6524,CC1(O)CC1(C)C=O,4.268,69.57,-0.2401,-0.0109,0.2291,0.15032,33.678,-384.943519,-384.934358,-384.933414,-384.976687,8
6525,CC1(O)CC1(O)C=O,3.3807,63.51,-0.2472,-0.0294,0.2178,0.126955,32.016,-420.872193,-420.863595,-420.862651,-420.9047,8
6526,CC1(C)CC1(C)CO,1.3621,78.9,-0.2563,0.0737,0.33,0.197664,37.407,-350.19522,-350.185139,-350.184195,-350.229284,8
6527,CC1(C)CC1(O)CO,1.9339,71.4,-0.2354,0.0535,0.289,0.174727,35.563,-386.127471,-386.118083,-386.117139,-386.160731,8
6528,CC1(C)NC1(C)CO,2.8201,75.52,-0.2309,0.0658,0.2967,0.186231,36.632,-366.240842,-366.230831,-366.229887,-366.275089,8
6529,CC1(C)OC1(C)CO,2.2028,71.23,-0.2554,0.0796,0.335,0.173771,35.72,-386.131731,-386.121948,-386.121004,-386.16587,8
6530,CC1(O)CC1(C)CO,2.7535,71.41,-0.2517,0.0698,0.3214,0.174193,36.147,-386.125075,-386.115443,-386.114499,-386.158498,8
6531,CC1(O)CC1(O)CO,1.2892,64.83,-0.2364,0.065,0.3015,0.150523,34.875,-422.052499,-422.043161,-422.042217,-422.08567,8
6532,CCC1(C)CC1(C)C,0.1044,85.86,-0.25,0.08,0.33,0.221164,38.642,-314.273329,-314.263039,-314.262095,-314.307733,8
6533,CCC1(C)CC1(C)O,1.2928,78.79,-0.2446,0.0728,0.3174,0.197515,37.48,-350.201487,-350.191572,-350.190628,-350.235257,8
6534,CCC1(C)OC1(C)C,1.6925,78.52,-0.252,0.0823,0.3342,0.196757,37.352,-350.208686,-350.198497,-350.197553,-350.243154,8
6535,CCC1(O)CC1(C)C,1.2618,78.85,-0.2476,0.0713,0.3189,0.19741,37.53,-350.202923,-350.192962,-350.192018,-350.236765,8
6536,CCC1(O)CC1(C)O,2.38,71.31,-0.2286,0.0578,0.2864,0.173923,36.018,-386.130818,-386.121307,-386.120363,-386.16425,8
6537,COC1(C)CC1(C)C,1.0051,79.15,-0.2422,0.083,0.3252,0.196959,37.163,-350.192494,-350.182459,-350.181515,-350.226407,8
6538,COC1(C)CC1(C)O,1.6159,72.08,-0.2393,0.0772,0.3165,0.173229,36.065,-386.11928,-386.109543,-386.108599,-386.15283,8
6539,CC1(CC1)C(C)(C)C,0.1178,84.12,-0.262,0.0775,0.3395,0.221507,38.391,-314.268767,-314.259018,-314.258074,-314.302225,8
6540,CC(C)(C)C1(C)CO1,1.6738,77.01,-0.258,0.0784,0.3364,0.197458,36.796,-350.198055,-350.188484,-350.18754,-350.231446,8
6541,CC(C)(C)C1(CC1)O,1.2321,77.25,-0.236,0.0687,0.3046,0.196969,37.757,-350.19542,-350.185467,-350.184523,-350.229764,8
6542,CC1(CC1)C(C)(C)O,1.3504,77.36,-0.2581,0.067,0.3251,0.197653,37.396,-350.199021,-350.18938,-350.188436,-350.232556,8
6543,CC(C)(O)C1(C)CN1,2.7424,73.82,-0.2318,0.0592,0.291,0.186556,36.455,-366.246793,-366.237271,-366.236327,-366.280058,8
6544,CC(C)(O)C1(C)CO1,1.7967,70.0,-0.2586,0.078,0.3367,0.174114,35.261,-386.133379,-386.12421,-386.123266,-386.166228,8
6545,CC(C)(C1(CC1)O)O,2.1837,70.18,-0.2514,0.06,0.3114,0.174286,35.836,-386.12937,-386.120232,-386.119288,-386.162123,8
6546,CC(C)(C)C1CC1O,1.4205,77.96,-0.2544,0.0727,0.3272,0.198227,36.788,-350.193038,-350.18355,-350.182606,-350.226211,8
6547,CC(C)(O)C1CC1O,2.93,70.59,-0.2482,0.0633,0.3115,0.174892,35.337,-386.1248,-386.115702,-386.114758,-386.157562,8
6548,CC1CC1C(C)(C)C,0.0785,85.09,-0.2609,0.0757,0.3366,0.221698,38.116,-314.267222,-314.257305,-314.256361,-314.301223,8
6549,CC1CC1C(C)(C)O,1.4006,78.09,-0.2598,0.0652,0.3251,0.197938,37.026,-350.200753,-350.191051,-350.190107,-350.234387,8
6550,CC1NC1C(C)(C)O,2.4895,74.77,-0.2438,0.0682,0.3119,0.186463,36.302,-366.240648,-366.231008,-366.230064,-366.274326,8
6551,CC1OC1C(C)(C)C,1.6819,78.14,-0.2541,0.0777,0.3317,0.197588,36.548,-350.196555,-350.186809,-350.185865,-350.230462,8
6552,CC1OC1C(C)(C)O,2.6939,71.25,-0.2522,0.062,0.3142,0.173846,35.355,-386.126141,-386.116718,-386.115774,-386.159703,8
6553,CN1CC1C(C)(C)C,1.2193,82.03,-0.2154,0.0749,0.2903,0.209867,37.189,-330.297738,-330.287947,-330.287003,-330.331673,8
6554,CN1CC1C(C)(C)O,1.1225,74.98,-0.2198,0.0675,0.2873,0.186,36.196,-366.227436,-366.217789,-366.216844,-366.26118,8
6555,CC(C)(C)CC1CC1,0.0972,85.12,-0.2681,0.0774,0.3454,0.221788,37.55,-314.270457,-314.260655,-314.259711,-314.30457,8
6556,CC(C)(C)CC1CO1,1.6563,78.29,-0.2623,0.0756,0.3379,0.19781,35.825,-350.194138,-350.184547,-350.183603,-350.228285,8
6557,CC(C)(C)CN1CC1,1.015,82.39,-0.2301,0.0791,0.3093,0.210183,36.404,-330.305632,-330.296063,-330.295119,-330.339322,8
6558,CC(C)(C)OC1CC1,1.0589,78.76,-0.2347,0.0815,0.3162,0.197238,36.401,-350.192582,-350.182967,-350.182023,-350.22676,8
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6579,CC12CC(C)(C1)C=C2,0.1252,79.64,-0.2201,0.0179,0.238,0.176988,31.137,-311.849412,-311.841805,-311.840861,-311.880401,8
6580,CC12CC(C)(O1)C=C2,1.5536,71.88,-0.2288,0.0055,0.2343,0.152596,29.964,-347.773085,-347.765623,-347.764679,-347.804028,8
6581,CC12CC(O)(C1)C=C2,1.3153,72.01,-0.2262,0.0122,0.2384,0.153439,29.967,-347.774686,-347.76737,-347.766426,-347.805412,8
6582,OC12CC(O)(C1)C=C2,1.4252,64.49,-0.2318,0.0065,0.2383,0.129857,28.787,-383.69874,-383.691735,-383.690791,-383.72917,8
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6595,OC12CC(C1)(C2)C#N,4.1323,67.14,-0.2813,0.0251,0.3064,0.119544,26.956,-362.630793,-362.62385,-362.622906,-362.661672,8
6596,CC12CC(C1)(C2)C=O,2.9887,74.16,-0.2441,-0.0251,0.219,0.153162,29.15,-347.77245,-347.764743,-347.763799,-347.804502,8
6597,CC12CC(C1)(O2)C=O,2.7311,66.6,-0.2474,-0.0393,0.2081,0.127922,28.469,-383.686205,-383.678417,-383.677473,-383.718889,8
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6599,CC12CC(CO)(C1)C2,1.226,76.41,-0.2621,0.0758,0.3379,0.176749,31.734,-348.959029,-348.95076,-348.949816,-348.991415,8
6600,CC12CC(CO)(C1)O2,2.3296,68.67,-0.2391,0.0798,0.3189,0.152453,30.572,-384.879977,-384.871993,-384.871049,-384.912024,8
6601,CCC12CC(C)(C1)C2,0.0175,83.23,-0.2839,0.0915,0.3754,0.200188,33.022,-313.039774,-313.031296,-313.030352,-313.072311,8
6602,CCC12CC(C)(C1)O2,1.6064,75.95,-0.2269,0.0953,0.3222,0.175519,32.164,-348.959036,-348.950651,-348.949707,-348.991478,8
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6605,COC12CC(O)(C1)C2,1.1644,68.4,-0.2456,0.0766,0.3221,0.153006,30.159,-384.881138,-384.873294,-384.872349,-384.913106,8
6606,OCC12CC(O)(C1)C2,2.3616,68.72,-0.2558,0.0728,0.3286,0.15337,30.474,-384.885743,-384.87782,-384.876875,-384.917786,8
6607,CC1(CC2(C1)CC2)C,0.1467,82.61,-0.2598,0.0851,0.3449,0.199363,33.983,-313.056338,-313.04773,-313.046786,-313.088973,8
6608,CC1(CC2(O1)CC2)C,1.5157,75.51,-0.2211,0.0851,0.3062,0.175039,32.759,-348.986884,-348.978437,-348.977493,-349.019613,8
6609,CC1(CC2(C1)CO2)C,1.8792,75.07,-0.2562,0.0781,0.3343,0.175351,32.396,-348.982853,-348.974511,-348.973567,-349.015216,8
6610,CC1(CC2(C1)CC2)O,1.342,75.44,-0.2497,0.0743,0.324,0.175679,32.904,-348.984479,-348.976131,-348.975187,-349.016785,8
6611,CC1(O)CC2(CN2)C1,2.1509,71.84,-0.2384,0.0703,0.3087,0.164499,31.984,-365.025982,-365.017797,-365.016853,-365.058221,8
6612,CC1(O)CC2(CO2)C1,1.3194,68.2,-0.2549,0.0683,0.3232,0.151568,31.335,-384.909549,-384.901437,-384.900493,-384.941854,8
6613,CC(C)(C)C1CCC1,0.0453,84.73,-0.2806,0.0762,0.3568,0.222383,36.673,-314.272878,-314.263348,-314.262404,-314.30651,8
6614,CC(C)(C)C1CCO1,1.5274,77.47,-0.2407,0.0771,0.3177,0.198724,34.895,-350.198604,-350.189293,-350.188349,-350.232148,8
6615,CC(C)(C)C1COC1,1.9104,76.95,-0.2415,0.0673,0.3088,0.198969,34.645,-350.190627,-350.181385,-350.180441,-350.224274,8
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6627,CC#CCOC(=O)C,2.3353,71.45,-0.2553,0.0155,0.2708,0.126922,31.746,-383.753971,-383.744076,-383.743132,-383.791786,8
6628,CC#CCOC(=O)N,2.7256,67.33,-0.2523,0.0345,0.2867,0.116739,31.35,-399.817952,-399.808441,-399.807497,-399.854937,8
6629,CC#CCCC(C)C,0.1364,88.15,-0.2388,0.0644,0.3032,0.197499,37.344,-313.062367,-313.051537,-313.050593,-313.100213,8
6630,CC#CCCC(C)O,1.525,80.91,-0.2374,0.0649,0.3023,0.173973,36.124,-348.98954,-348.978981,-348.978036,-349.028872,8
6631,CC#CCOC(C)C,0.7869,81.87,-0.2394,0.0443,0.2836,0.173198,35.867,-348.978327,-348.96771,-348.966766,-349.015936,8
6632,CC(=O)C#CCC#C,3.4241,73.95,-0.2583,-0.0505,0.2077,0.103129,30.851,-345.355958,-345.346742,-345.345797,-345.392682,8
6633,CC(=O)C#CCC#N,5.6227,68.84,-0.2714,-0.0646,0.2067,0.092808,28.816,-361.460774,-361.451934,-361.45099,-361.496842,8
6634,C#CCC#CC(=O)N,4.0946,69.82,-0.2557,-0.0219,0.2338,0.09266,30.679,-361.426091,-361.416862,-361.415918,-361.462986,8
6635,C(C#CC(=O)N)C#N,0.4381,64.59,-0.2695,-0.0365,0.233,0.082536,28.556,-377.532516,-377.523813,-377.522869,-377.567669,8
6636,CC(=O)C#CCC=O,2.9157,70.32,-0.2627,-0.0585,0.2042,0.102946,29.784,-382.538056,-382.528837,-382.527893,-382.574352,8
6637,C(C=O)C#CC(=O)N,3.817,66.14,-0.2592,-0.042,0.2172,0.092535,29.586,-398.60833,-398.599143,-398.598199,-398.644761,8
6638,CC(=O)CC#CC#C,1.9866,79.96,-0.2419,-0.0285,0.2134,0.103176,30.961,-345.371989,-345.363026,-345.362082,-345.406738,8
6639,CC(=O)CC#CC#N,6.8055,72.88,-0.2715,-0.042,0.2295,0.092745,28.791,-361.470717,-361.461993,-361.461049,-361.506098,8
6640,C#CC#CCC(=O)N,4.0564,75.98,-0.2411,-0.0128,0.2283,0.092873,30.665,-361.440518,-361.431622,-361.430678,-361.475599,8
6641,C(C#CC#N)C(=O)N,7.8561,68.71,-0.272,-0.0401,0.2319,0.082563,28.477,-377.540993,-377.532409,-377.531465,-377.576051,8
6642,CC(=O)CC#CC=O,4.6788,69.92,-0.264,-0.0614,0.2026,0.102761,29.864,-382.536847,-382.527463,-382.526519,-382.574133,8
6643,C(C#CC=O)C(=O)N,5.7288,66.07,-0.2636,-0.0589,0.2047,0.092576,29.561,-398.607276,-398.59804,-398.597095,-398.644025,8
6644,CC(=N)OCCC#C,1.8012,72.18,-0.2683,0.0298,0.2981,0.139658,32.359,-363.839594,-363.830308,-363.829364,-363.874311,8
6645,CC(=N)OCCC#N,2.9151,67.3,-0.2794,0.0171,0.2965,0.129306,30.33,-379.94618,-379.937252,-379.936308,-379.980716,8
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6648,CC(=O)CNCC#N,5.877,66.17,-0.2452,-0.0309,0.2143,0.128614,30.823,-379.940314,-379.931144,-379.9302,-379.975496,8
6649,CC(=O)COCC#C,3.7019,68.76,-0.2488,-0.014,0.2348,0.125473,32.046,-383.70309,-383.69349,-383.692546,-383.738989,8
6650,CC(=O)COCC#N,6.5149,63.74,-0.2608,-0.0256,0.2352,0.115192,30.002,-399.808043,-399.798794,-399.797849,-399.843929,8
6651,CC(=O)NCCC#C,3.6243,71.95,-0.2461,0.0281,0.2742,0.13964,33.074,-363.868019,-363.858301,-363.857356,-363.904478,8
6652,CC(=O)NCCC#N,5.9417,66.79,-0.2609,0.0138,0.2747,0.129399,31.01,-379.976204,-379.966889,-379.965945,-380.012014,8
6653,CC(=O)OCCC#C,1.9138,67.88,-0.2698,0.0129,0.2827,0.127102,31.591,-383.747084,-383.737654,-383.73671,-383.783093,8
6654,CC(=O)OCCC#N,4.5117,62.97,-0.2847,0.0004,0.2851,0.116828,29.522,-399.853856,-399.844824,-399.84388,-399.889384,8
6655,C#CCCCC(=O)N,3.8804,71.14,-0.2481,0.0295,0.2777,0.13971,33.406,-363.869829,-363.860112,-363.859168,-363.905876,8
6656,C(CC#N)CC(=O)N,6.8656,66.1,-0.2589,0.0184,0.2772,0.12952,31.277,-379.978385,-379.969039,-379.968095,-380.014276,8
6657,C(C#N)NCC(=O)N,7.1401,62.58,-0.247,0.0125,0.2595,0.118531,30.463,-396.01216,-396.003205,-396.002261,-396.046898,8
6658,C#CCOCC(=O)N,4.379,65.09,-0.2501,0.0171,0.2672,0.115495,31.594,-399.77244,-399.763124,-399.76218,-399.807993,8
6659,C(C#N)OCC(=O)N,7.2456,60.1,-0.2619,-0.0009,0.261,0.105215,29.556,-415.877507,-415.868543,-415.867599,-415.91295,8
6660,C#CCCNC(=O)N,3.9336,67.81,-0.2486,0.0513,0.2999,0.129524,32.524,-379.929239,-379.920085,-379.919141,-379.963605,8
6661,C(CNC(=O)N)C#N,6.6081,62.78,-0.2673,0.0356,0.303,0.119394,30.359,-396.037806,-396.029104,-396.02816,-396.071705,8
6662,C#CCCOC(=O)N,2.6475,63.93,-0.268,0.0485,0.3164,0.116958,31.185,-399.811071,-399.802058,-399.801114,-399.845901,8
6663,C(COC(=O)N)C#N,5.5083,59.04,-0.2825,0.0264,0.3089,0.106578,29.19,-415.918145,-415.909448,-415.908504,-415.952899,8
6664,[O-]C(=O)C[NH2+]CC#C,4.9146,63.67,-0.2549,0.0108,0.2657,0.117704,29.635,-399.786082,-399.777665,-399.77672,-399.819984,8
6665,CC(=N)OCCC=O,1.5148,67.58,-0.2635,-0.0367,0.2267,0.139359,31.256,-401.015206,-401.00587,-401.004926,-401.050744,8
6666,CC(=O)CCCC=O,3.8722,70.0,-0.2467,-0.0225,0.2242,0.14968,32.562,-384.976783,-384.966894,-384.96595,-385.013901,8
6667,CC(=O)CCNC=O,3.361,65.94,-0.2448,-0.013,0.2318,0.139817,31.757,-401.049424,-401.039918,-401.038974,-401.085334,8
6668,CC(=O)CCOC=N,1.8023,68.15,-0.2567,-0.0217,0.235,0.139022,31.597,-401.017295,-401.00758,-401.006636,-401.054204,8
6669,CC(=O)CCOC=O,3.6149,63.35,-0.2616,-0.0276,0.2339,0.126949,30.488,-420.92046,-420.9111,-420.910156,-420.95688,8
6670,CC(=O)CNCC=O,4.5203,66.16,-0.2363,-0.0236,0.2127,0.138607,31.827,-401.012806,-401.003221,-401.002276,-401.048893,8
6671,CC(=O)COCC=O,4.2802,63.28,-0.2525,-0.0316,0.221,0.125169,31.069,-420.884567,-420.874875,-420.873931,-420.921261,8
6672,CC(=O)NCCC=O,3.8405,67.06,-0.2473,-0.0249,0.2224,0.139605,31.854,-401.044791,-401.035108,-401.034164,-401.081561,8
6673,CC(=O)OCCC=O,2.7282,63.24,-0.2605,-0.033,0.2274,0.126907,30.451,-420.923125,-420.91368,-420.912736,-420.959689,8
6674,C(CC=O)CC(=O)N,4.6108,66.4,-0.2472,-0.0205,0.2267,0.139618,32.187,-401.04784,-401.038091,-401.037147,-401.084536,8
6675,C(CNC=O)C(=O)N,2.0381,62.35,-0.248,0.0255,0.2734,0.129928,31.25,-417.120882,-417.111618,-417.110673,-417.156457,8
6676,NC(=O)CCOC=N,2.7405,64.4,-0.2579,0.0208,0.2786,0.128639,31.369,-417.088921,-417.079171,-417.078227,-417.126732,8
6677,C(COC=O)C(=O)N,4.7049,59.68,-0.2631,0.0081,0.2712,0.116784,30.164,-436.992034,-436.982784,-436.98184,-437.028458,8
6678,C(C=O)NCC(=O)N,5.6204,62.5,-0.2379,-0.0208,0.2171,0.128451,31.503,-417.084419,-417.074967,-417.074022,-417.120236,8
6679,C(C=O)OCC(=O)N,3.3685,58.95,-0.2536,-0.0429,0.2107,0.115868,30.411,-436.96045,-436.951347,-436.950403,-436.996123,8
6680,C(CNC(=O)N)C=O,4.5672,62.92,-0.2439,-0.0205,0.2234,0.12936,31.368,-417.106056,-417.096856,-417.095912,-417.141257,8
6681,C(COC(=O)N)C=O,3.4427,59.3,-0.259,-0.031,0.228,0.116692,30.072,-436.987359,-436.978282,-436.977338,-437.02313,8
6682,[O-]C(=O)CCNC=[NH2+],18.6915,90.78,-0.1521,-0.0755,0.0766,0.128928,31.632,-417.034102,-417.024885,-417.023941,-417.069396,8
6683,[O-]C(=O)C[NH2+]CC=O,3.5231,58.71,-0.2635,-0.0482,0.2153,0.117511,28.641,-436.963492,-436.955016,-436.954072,-436.998141,8
6684,CC(C)C#CCC#C,0.7,82.53,-0.247,0.0405,0.2874,0.150539,34.603,-310.613675,-310.603803,-310.602859,-310.650603,8
6685,CC(C)C#CCC#N,4.0072,77.26,-0.2668,0.0207,0.2874,0.140287,32.505,-326.721209,-326.711708,-326.710764,-326.758846,8
6686,CC(O)C#CCC#C,1.7169,75.14,-0.2568,0.0272,0.2839,0.12694,33.387,-346.535585,-346.525959,-346.525015,-346.572427,8
6687,CC(O)C#CCC#N,2.5281,69.87,-0.2753,0.0111,0.2863,0.116722,31.269,-362.642739,-362.633535,-362.632591,-362.678599,8
6688,CC(C)C#CCC=O,2.7344,78.35,-0.2454,-0.0267,0.2188,0.150345,33.507,-347.795806,-347.785901,-347.784957,-347.832722,8
6689,CC(O)C#CCC=O,2.1731,71.29,-0.2527,-0.0321,0.2206,0.126751,32.282,-383.717729,-383.70809,-383.707146,-383.754377,8
6690,CC(C)N=CNC=O,1.9521,76.16,-0.2503,-0.0177,0.2326,0.152634,32.296,-381.158663,-381.149557,-381.148613,-381.192868,8
6691,CC(C)N=COC=O,4.1372,72.3,-0.2742,-0.0226,0.2515,0.139054,31.661,-401.026321,-401.017093,-401.016149,-401.060834,8
6692,CC(C)CC#CC#C,1.2633,90.39,-0.2399,-0.0094,0.2305,0.150827,34.485,-310.629236,-310.619712,-310.618768,-310.663543,8
6693,CC(C)CC#CC#N,5.407,83.05,-0.2823,-0.0367,0.2455,0.140747,32.128,-326.730318,-326.721205,-326.720261,-326.764489,8
6694,CC(O)CC#CC#C,1.3787,82.78,-0.2418,-0.0137,0.2281,0.127363,33.221,-346.554037,-346.544786,-346.543842,-346.588162,8
6695,CC(O)CC#CC#N,6.3619,76.06,-0.2771,-0.0362,0.2409,0.117059,30.985,-362.653537,-362.644638,-362.643694,-362.687592,8
6696,CN(C)CC#CC#N,5.3143,79.87,-0.2374,-0.0447,0.1928,0.129266,30.883,-342.754385,-342.745511,-342.744567,-342.788228,8
6697,CC(C)CC#CC=O,4.0536,80.29,-0.2627,-0.0573,0.2054,0.150635,33.236,-347.795412,-347.785605,-347.784661,-347.831835,8
6698,CC(O)CC#CC=O,5.1854,73.34,-0.2598,-0.0541,0.2056,0.126987,32.101,-383.718989,-383.709395,-383.708451,-383.754915,8
6699,CN(C)CC#CC=O,3.8713,77.48,-0.2303,-0.0602,0.1701,0.139215,31.972,-363.820561,-363.811058,-363.810114,-363.85588,8
6700,CC(C)CCCC#C,0.8291,85.01,-0.2576,0.0585,0.3161,0.197546,37.213,-313.051443,-313.041133,-313.040189,-313.087072,8
6701,CC(C)CCCC#N,4.2074,79.95,-0.3128,0.0378,0.3506,0.187412,35.062,-329.160522,-329.150596,-329.149652,-329.195974,8
6702,CC(C)CNCC#N,4.2875,76.99,-0.2465,0.0232,0.2697,0.176019,34.328,-345.193629,-345.183813,-345.182869,-345.228985,8
6703,CC(C)COCC#C,1.1465,78.6,-0.255,0.0339,0.2889,0.173376,35.523,-348.964758,-348.954679,-348.953735,-349.000241,8
6704,CC(C)COCC#N,4.4906,73.58,-0.2819,0.0107,0.2926,0.163122,33.465,-365.070819,-365.061103,-365.060159,-365.106168,8
6705,CC(C)OCCC#C,1.1418,78.46,-0.2536,0.0557,0.3093,0.173475,35.671,-348.973118,-348.96303,-348.962086,-349.00881,8
6706,CC(C)OCCC#N,4.0254,73.5,-0.2691,0.034,0.3031,0.163215,33.596,-365.081397,-365.071668,-365.070724,-365.116942,8
6707,CC(O)CCCC#C,1.9016,77.88,-0.2565,0.0578,0.3143,0.17395,36.041,-348.978071,-348.968018,-348.967074,-349.013421,8
6708,CC(O)CCCC#N,5.1811,72.87,-0.2768,0.0379,0.3147,0.163847,33.866,-365.087026,-365.07738,-365.076436,-365.122145,8
6709,CC(O)CNCC#N,5.4128,69.45,-0.2413,0.0262,0.2675,0.152724,33.024,-381.119559,-381.110126,-381.109182,-381.154554,8
6710,CC(O)COCC#C,1.658,71.2,-0.2596,0.0294,0.289,0.14985,34.362,-384.888575,-384.87874,-384.877796,-384.923821,8
6711,CC(O)COCC#N,3.8645,65.93,-0.2737,0.0015,0.2752,0.140057,31.936,-400.996221,-400.986958,-400.986014,-401.031049,8
6712,CC(C)CCCC=O,2.8415,80.28,-0.2475,-0.0186,0.2289,0.197421,35.986,-350.22905,-350.218726,-350.217782,-350.265435,8
6713,CC(C)CCNC=O,3.695,76.87,-0.2491,0.0345,0.2836,0.1876,35.037,-366.301438,-366.291457,-366.290513,-366.337516,8
6714,CC(C)CCOC=O,4.2827,73.43,-0.2761,0.0105,0.2867,0.174726,33.935,-386.173091,-386.163255,-386.162311,-386.20904,8
6715,CC(C)COCC=O,2.8527,73.17,-0.2565,-0.0273,0.2292,0.172986,34.562,-386.145842,-386.135637,-386.134693,-386.182205,8
6716,CC(C)OCCC=O,2.9733,73.79,-0.2513,-0.0242,0.2272,0.173237,34.532,-386.14929,-386.139151,-386.138207,-386.185758,8
6717,CC(O)CCCC=O,3.4669,73.18,-0.2467,-0.0182,0.2285,0.173915,34.781,-386.15587,-386.145835,-386.144891,-386.191879,8
6718,CC(O)CCNC=O,3.6886,69.1,-0.2487,0.0322,0.2808,0.163952,34.002,-402.228349,-402.218602,-402.217658,-402.263866,8
6719,CC(O)CCOC=N,2.6341,71.36,-0.258,0.0252,0.2832,0.163216,33.82,-402.196441,-402.186539,-402.185595,-402.23286,8
6720,CC(O)CCOC=O,4.0008,66.35,-0.2744,0.0108,0.2852,0.151217,32.696,-422.100121,-422.090597,-422.089653,-422.135726,8
6721,CC(O)COCC=O,2.3075,65.85,-0.2588,-0.0305,0.2283,0.149447,33.404,-422.069408,-422.059452,-422.058508,-422.105535,8
6722,C[NH+]=CNCC([O-])=O,7.4516,68.28,-0.2332,0.0073,0.2405,0.129664,30.276,-417.09656,-417.087563,-417.086619,-417.131619,8
6723,CC(=O)COC=NC,4.3079,70.28,-0.2406,-0.027,0.2136,0.138416,31.998,-401.008601,-400.9991,-400.998156,-401.04378,8
6724,CN=COCC(=O)N,4.9727,66.74,-0.2381,0.0091,0.2472,0.128447,31.559,-417.079143,-417.069881,-417.068936,-417.114159,8
6725,NC=[NH+]CCC([O-])=O,8.4577,65.99,-0.2261,0.0118,0.2378,0.130057,29.963,-417.07175,-417.063379,-417.062435,-417.105068,8
6726,CC(C)COC=NC,2.7327,80.85,-0.2455,0.0276,0.2731,0.185874,35.58,-366.267864,-366.25756,-366.256616,-366.304176,8
6727,CN=COCC(C)O,1.7161,72.87,-0.2452,0.0259,0.2712,0.162435,34.361,-402.191608,-402.181674,-402.18073,-402.227245,8
6728,CC(=O)CC#CCO,1.4808,71.02,-0.2421,-0.0139,0.2282,0.126325,32.541,-383.720626,-383.71064,-383.709695,-383.758488,8
6729,CCC#CCC(=O)C,2.2758,77.92,-0.239,-0.0111,0.2279,0.14998,33.781,-347.80625,-347.796026,-347.795082,-347.846095,8
6730,CCC#CCC(=O)N,3.1693,74.0,-0.2386,0.0297,0.2682,0.139901,33.42,-363.876143,-363.86615,-363.865205,-363.914812,8
6731,C(C#CCO)C(=O)N,2.1294,67.02,-0.24,0.0261,0.2661,0.116335,32.1,-399.790563,-399.780833,-399.779889,-399.828119,8
6732,[NH3+]CC#CCC([O-])=O,1.725,72.36,-0.2359,-0.0456,0.1903,0.108739,38.699,-399.803754,-399.790444,-399.7895,-399.848588,8
6733,CC(C)CC#CCO,1.2012,81.13,-0.2412,0.0371,0.2783,0.174199,35.906,-348.978111,-348.967712,-348.966768,-349.015422,8
6734,CC(O)CC#CCO,1.2913,74.09,-0.2397,0.0364,0.2761,0.150538,34.786,-384.901756,-384.891557,-384.890613,-384.938657,8
6735,CCC#CCC(C)C,0.1392,88.43,-0.2392,0.0578,0.297,0.197989,37.129,-313.06328,-313.052726,-313.051782,-313.09998,8
6736,CCC#CCC(C)O,1.4705,80.7,-0.24,0.0571,0.2971,0.174456,35.926,-348.988615,-348.978301,-348.977356,-349.02617,8
6737,CCN=CNC(=O)C,1.8634,75.74,-0.244,-0.0085,0.2355,0.152204,32.697,-381.167185,-381.157667,-381.156723,-381.202611,8
6738,CCN=CNC(=O)N,2.5429,71.79,-0.2392,0.0108,0.25,0.142014,32.283,-397.229904,-397.22084,-397.219896,-397.264029,8
6739,CCN=COC(=O)C,0.1336,70.14,-0.2548,-0.015,0.2398,0.139285,31.696,-401.038814,-401.029475,-401.028531,-401.073908,8
6740,CCN=COC(=O)N,1.3891,66.14,-0.2515,0.0107,0.2622,0.128934,31.454,-417.105021,-417.095889,-417.094944,-417.139491,8
6741,CNC=[NH+]CC([O-])=O,7.4515,68.28,-0.2331,0.0073,0.2405,0.129663,30.276,-417.096561,-417.087564,-417.08662,-417.13162,8
6742,CC(=O)CN=COC,2.5671,70.09,-0.2388,-0.0134,0.2254,0.138398,32.108,-401.008246,-400.998497,-400.997553,-401.044207,8
6743,COC=NCC(=O)N,2.0293,66.19,-0.2393,0.0113,0.2506,0.12859,31.541,-417.079368,-417.06986,-417.068916,-417.115296,8
6744,CCN=COC(C)C,2.814,80.19,-0.2404,0.0331,0.2734,0.185864,35.749,-366.270829,-366.260721,-366.259776,-366.306371,8
6745,CC(C)CN=COC,2.7115,80.48,-0.2468,0.0232,0.2701,0.185914,35.572,-366.265115,-366.254779,-366.253834,-366.301283,8
6746,COC=NCC(C)O,1.975,72.09,-0.2335,0.0264,0.2599,0.162396,34.558,-402.187243,-402.177103,-402.176159,-402.223014,8
6747,CC(=O)C#CCCO,2.3081,72.7,-0.2546,-0.0459,0.2087,0.127284,32.142,-383.727345,-383.717606,-383.716662,-383.763558,8
6748,CCCC#CC(=O)C,3.5253,80.43,-0.2516,-0.0432,0.2084,0.150648,33.454,-347.807328,-347.797322,-347.796378,-347.844207,8
6749,CCCC#CC(=O)N,3.8941,76.27,-0.2486,-0.0143,0.2343,0.140193,33.247,-363.877388,-363.86739,-363.866446,-363.915195,8
6750,C[NH2+]CC#CC([O-])=O,5.201,69.08,-0.2453,-0.0401,0.2052,0.117438,30.25,-399.784063,-399.774995,-399.774051,-399.819651,8
6751,CC(=O)C#CCOC,4.3917,74.02,-0.2577,-0.0485,0.2092,0.126607,31.656,-383.712587,-383.702864,-383.70192,-383.748852,8
6752,COCC#CC(=O)N,4.939,69.84,-0.2562,-0.0197,0.2365,0.116136,31.487,-399.782423,-399.772686,-399.771742,-399.819004,8
6753,C(CO)C#CC(=O)N,2.5183,68.54,-0.2518,-0.0168,0.2351,0.116679,31.994,-399.79763,-399.787774,-399.786829,-399.834912,8
6754,[NH3+]CCC#CC([O-])=O,7.5445,66.43,-0.2619,-0.0248,0.2371,0.118944,29.515,-399.792041,-399.783546,-399.782601,-399.825855,8
6755,CC(C)C#CCCO,1.4475,81.15,-0.2422,0.0592,0.3014,0.174602,35.889,-348.983212,-348.972768,-348.971824,-349.020575,8
6756,CC(O)C#CCCO,0.8631,73.85,-0.2516,0.0407,0.2923,0.150994,34.701,-384.905817,-384.895623,-384.894678,-384.942643,8
6757,CCCC#CC(C)C,0.1753,88.89,-0.2389,0.0623,0.3012,0.198067,37.153,-313.06282,-313.052193,-313.051249,-313.099956,8
6758,CCCC#CC(C)O,1.8286,81.57,-0.2475,0.0424,0.2899,0.174466,35.964,-348.985492,-348.975108,-348.974164,-349.022366,8
6759,CC(C)C#CCOC,0.8781,82.38,-0.2414,0.0402,0.2816,0.174002,35.372,-348.970049,-348.959624,-348.958679,-349.007951,8
6760,COCC#CC(C)O,2.6331,75.16,-0.2519,0.0312,0.2831,0.1504,34.196,-384.892061,-384.881897,-384.880953,-384.928702,8
6761,CCOC=NC(C)C,2.7743,81.76,-0.245,0.0265,0.2715,0.185699,35.746,-366.272706,-366.262401,-366.261457,-366.308916,8
6762,CC(=O)CCCCO,1.2196,72.53,-0.2428,-0.0082,0.2346,0.173815,35.024,-386.163111,-386.152722,-386.151778,-386.200111,8
6763,CC(=O)COCCO,2.932,65.78,-0.2403,-0.0378,0.2025,0.151769,32.035,-422.077472,-422.068364,-422.067419,-422.112062,8
6764,CC(=O)NCCCO,2.9941,70.01,-0.2416,0.0375,0.2791,0.163644,34.246,-402.231056,-402.220805,-402.219861,-402.268708,8
6765,CC(=O)OCCCO,1.2169,65.85,-0.2668,0.0183,0.2852,0.151074,32.921,-422.110686,-422.100708,-422.099764,-422.147328,8
6766,CCCCCC(=O)C,2.5125,79.84,-0.2411,-0.0067,0.2343,0.197116,36.322,-350.243088,-350.232447,-350.231503,-350.280639,8
6767,CCCCCC(=O)N,3.3671,76.28,-0.2425,0.0362,0.2788,0.187074,35.934,-366.313858,-366.303407,-366.302463,-366.350902,8
6768,CCCCNC(=O)C,3.4518,77.23,-0.2396,0.039,0.2786,0.187087,35.527,-366.31168,-366.301235,-366.300291,-366.349311,8
6769,CCCCNC(=O)N,3.5525,73.41,-0.2416,0.0608,0.3024,0.176892,34.962,-382.372684,-382.362739,-382.361795,-382.408833,8
6770,CCCCOC(=O)C,1.9997,73.14,-0.2646,0.0203,0.2849,0.174494,34.198,-386.191656,-386.18146,-386.180516,-386.228541,8
6771,CCCCOC(=O)N,2.4258,69.23,-0.2637,0.0598,0.3235,0.164357,33.762,-402.255561,-402.245782,-402.244838,-402.291434,8
6772,CCC[NH2+]CC([O-])=O,5.3928,68.55,-0.2473,0.0219,0.2692,0.165217,32.216,-402.234319,-402.225131,-402.224186,-402.269336,8
6773,CCCOCC(=O)C,2.9148,72.92,-0.2427,-0.0103,0.2324,0.173343,34.658,-386.155547,-386.145264,-386.14432,-386.192925,8
6774,CCCOCC(=O)N,4.0499,70.05,-0.245,0.0286,0.2737,0.162959,34.252,-402.223806,-402.213673,-402.212729,-402.260531,8
6775,CC[NH2+]CCC([O-])=O,6.279,69.3,-0.2471,0.0296,0.2767,0.165585,31.751,-402.238384,-402.229439,-402.228495,-402.272697,8
6776,CCOCCC(=O)C,1.6842,73.41,-0.2459,-0.0112,0.2347,0.173289,34.639,-386.161004,-386.150658,-386.149714,-386.197914,8
6777,CCOCCC(=O)N,2.5774,69.69,-0.2467,0.0323,0.279,0.162961,34.384,-402.232238,-402.221922,-402.220978,-402.269877,8
6778,C[NH2+]CCCC([O-])=O,6.555,69.01,-0.2368,0.0358,0.2726,0.165914,31.512,-402.234433,-402.225574,-402.22463,-402.268552,8
6779,CC(=O)CCCOC,3.5344,73.42,-0.2446,-0.0094,0.2352,0.173409,34.508,-386.155353,-386.144985,-386.14404,-386.192475,8
6780,COCCCC(=O)N,4.3099,69.82,-0.2455,0.034,0.2795,0.163204,34.179,-402.226159,-402.215887,-402.214943,-402.263222,8
6781,CC(=O)NCCOC,3.5852,70.77,-0.2392,0.0392,0.2784,0.16355,33.514,-402.22685,-402.216844,-402.2159,-402.263611,8
6782,COCCNC(=O)N,3.8505,66.79,-0.2407,0.0618,0.3025,0.153342,32.954,-418.28797,-418.278458,-418.277514,-418.323415,8
6783,CC(=O)OCCOC,2.5875,66.44,-0.2601,0.0197,0.2798,0.150715,32.308,-422.102771,-422.092958,-422.092014,-422.139335,8
6784,COCCOC(=O)N,2.6367,62.59,-0.2588,0.0583,0.3171,0.140591,31.831,-438.166812,-438.15742,-438.156476,-438.202632,8
6785,C(CCO)CC(=O)N,2.1901,68.91,-0.2443,0.0347,0.279,0.163651,34.678,-402.234027,-402.223783,-402.222839,-402.270966,8
6786,C(COCC(=O)N)O,4.382,62.69,-0.2345,0.0046,0.2391,0.141637,31.354,-438.152682,-438.143822,-438.142878,-438.18704,8
6787,C(CNC(=O)N)CO,2.5595,66.11,-0.2434,0.0596,0.303,0.153426,33.692,-418.292213,-418.282464,-418.28152,-418.328205,8
6788,C(CO)COC(=O)N,1.2513,61.94,-0.2657,0.0582,0.3239,0.140879,32.507,-438.174716,-438.165127,-438.164183,-438.210452,8
6789,[NH3+]CCCCC([O-])=O,6.9373,68.02,-0.2354,0.0387,0.2741,0.166706,31.467,-402.237795,-402.229107,-402.228163,-402.271817,8
6790,NCC[NH2+]CC([O-])=O,5.2312,64.8,-0.2466,0.0211,0.2676,0.154561,31.691,-418.274516,-418.265425,-418.264481,-418.309485,8
6791,[NH3+]CCOCC([O-])=O,6.4149,61.44,-0.24,0.0326,0.2726,0.142077,30.242,-438.155443,-438.146992,-438.146048,-438.188992,8
6792,OCC[NH2+]CC([O-])=O,5.8594,61.5,-0.2454,0.0236,0.269,0.142119,30.669,-438.156745,-438.147966,-438.147022,-438.191162,8
6793,CC(C)CCCCO,1.3816,82.74,-0.2614,0.081,0.3424,0.2214,38.513,-351.414727,-351.403828,-351.402884,-351.451348,8
6794,CC(C)COCCO,2.1833,76.02,-0.2605,0.0746,0.3351,0.198009,36.43,-387.337527,-387.327184,-387.32624,-387.373646,8
6795,CC(C)OCCCO,2.2754,76.35,-0.2471,0.0788,0.3259,0.197212,37.049,-387.335469,-387.324732,-387.323788,-387.372385,8
6796,CC(O)CCCCO,0.054,75.61,-0.2612,0.0727,0.334,0.197986,37.261,-387.341625,-387.331063,-387.330119,-387.377718,8
6797,CC(O)COCCO,2.8149,68.97,-0.2393,0.0634,0.3027,0.175131,34.524,-423.26265,-423.252951,-423.252007,-423.298348,8
6798,CCCCCC(C)C,0.0898,90.06,-0.2959,0.0861,0.382,0.244806,39.781,-315.494718,-315.483612,-315.482668,-315.531516,8
6799,CCCCCC(C)O,1.3589,82.92,-0.2607,0.0739,0.3346,0.221395,38.531,-351.421494,-351.410726,-351.409782,-351.45773,8
6800,CCCCOC(C)C,0.9504,83.65,-0.2453,0.088,0.3333,0.220692,38.305,-351.41633,-351.405407,-351.404463,-351.453342,8
6801,CCCOCC(C)C,0.7982,83.56,-0.2487,0.0879,0.3366,0.220905,38.13,-351.414863,-351.404003,-351.403059,-351.451352,8
6802,CCCOCC(C)O,1.7693,76.17,-0.2544,0.0765,0.3309,0.197398,36.959,-387.338854,-387.328243,-387.327299,-387.375158,8
6803,CCOCCC(C)C,0.917,83.73,-0.2477,0.0839,0.3315,0.220922,38.088,-351.412762,-351.401913,-351.400969,-351.449417,8
6804,CCOCCC(C)O,0.5302,76.53,-0.2464,0.0721,0.3186,0.197373,36.907,-387.339771,-387.329188,-387.328244,-387.376166,8
6805,CC(C)CCCOC,0.9388,83.52,-0.2496,0.0843,0.3339,0.221086,37.98,-351.407679,-351.396826,-351.395882,-351.444251,8
6806,COCCCC(C)O,2.3805,76.42,-0.2496,0.0715,0.3211,0.197593,36.75,-387.334199,-387.323661,-387.322717,-387.370339,8
6807,CC(C)OCCOC,0.2039,76.91,-0.2479,0.0831,0.3311,0.196983,36.522,-387.327737,-387.317059,-387.316115,-387.364484,8
6808,CC1(C)CCC1C#C,0.7184,80.97,-0.2514,0.0482,0.2996,0.175154,34.162,-311.837301,-311.828423,-311.827479,-311.870023,8
6809,CC1(C)CCC1C#N,4.1302,75.53,-0.2977,0.0279,0.3256,0.16503,31.999,-327.946306,-327.937803,-327.936859,-327.978863,8
6810,CC1(C)CNC1C#N,4.6068,72.08,-0.25,0.0149,0.2649,0.153685,31.213,-343.98247,-343.97409,-343.973146,-344.014918,8
6811,CC1(C)COC1C#C,1.9818,73.68,-0.25,0.0205,0.2705,0.151203,32.347,-347.754696,-347.745961,-347.745017,-347.78792,8
6812,CC1(C)COC1C#N,4.4165,68.18,-0.278,0.0002,0.2782,0.14091,30.329,-363.860668,-363.852265,-363.85132,-363.893887,8
6813,CC1(C)OCC1C#C,1.1603,73.55,-0.2477,0.038,0.2858,0.151062,32.608,-347.762881,-347.754137,-347.753192,-347.795804,8
6814,CC1(C)OCC1C#N,2.8588,68.38,-0.2657,0.0163,0.2819,0.140836,30.492,-363.870128,-363.861755,-363.860811,-363.902879,8
6815,CC1(N)CNC1C#N,5.4837,68.92,-0.2475,0.017,0.2645,0.142713,30.879,-360.028268,-360.020034,-360.01909,-360.060499,8
6816,CC1(N)COC1C#N,5.2486,65.11,-0.2595,-0.0007,0.2588,0.129906,30.02,-379.90603,-379.897811,-379.896867,-379.938604,8
6817,CC1(O)CCC1C#C,1.6927,73.9,-0.2505,0.0488,0.2993,0.151352,33.127,-347.765928,-347.757237,-347.756293,-347.798498,8
6818,CC1(O)CCC1C#N,4.4082,68.6,-0.2763,0.0279,0.3042,0.141108,31.018,-363.874681,-363.866298,-363.865354,-363.907211,8
6819,CC1(O)CNC1C#N,3.4452,65.34,-0.2551,0.012,0.2671,0.129998,30.066,-379.911012,-379.902907,-379.901963,-379.943203,8
6820,CC1(O)COC1C#C,2.5216,66.83,-0.248,0.0169,0.2648,0.127526,31.249,-383.682268,-383.673843,-383.672899,-383.714866,8
6821,CC1(O)COC1C#N,3.7986,61.61,-0.2756,-0.0054,0.2702,0.117197,29.204,-399.787747,-399.779678,-399.778734,-399.820205,8
6822,CC1(C)CCC1C=O,2.8847,75.64,-0.2421,-0.024,0.2181,0.175267,32.879,-349.012657,-349.003821,-349.002877,-349.046102,8
6823,CC1(CCN1C=O)C,4.3892,73.28,-0.2366,0.0321,0.2686,0.164295,31.864,-365.086298,-365.077466,-365.076522,-365.120109,8
6824,CC1(C)COC1C=O,3.76,68.23,-0.2426,-0.0288,0.2138,0.151254,31.038,-384.930666,-384.922037,-384.921093,-384.964109,8
6825,CC1(C)OCC1C=O,1.2335,68.42,-0.2523,-0.0342,0.2181,0.15103,31.394,-384.938094,-384.929328,-384.928384,-384.972108,8
6826,CC1(O)CCC1C=O,1.6468,68.09,-0.2464,-0.0266,0.2198,0.151381,31.744,-384.942583,-384.933998,-384.933054,-384.975647,8
6827,CC1(O)CNC1C=O,1.7602,65.16,-0.2371,-0.029,0.2081,0.140191,30.961,-400.982214,-400.973743,-400.972799,-401.015287,8
6828,CC1(O)COC1C=O,4.0118,61.61,-0.2467,-0.0314,0.2153,0.127241,30.118,-420.857509,-420.849005,-420.848061,-420.890734,8
6829,CC1(COC1=NC)C,1.9874,74.51,-0.2459,0.0364,0.2824,0.163745,32.635,-365.068235,-365.059022,-365.058078,-365.102105,8
6830,CN=C1OCC1(C)O,0.9988,67.36,-0.2524,0.023,0.2754,0.13995,31.565,-400.992923,-400.983894,-400.98295,-401.026697,8
6831,CC1(C)CCC1CO,1.3399,78.05,-0.2598,0.0766,0.3364,0.199066,35.399,-350.197246,-350.187882,-350.186938,-350.230704,8
6832,CC1(C)COC1CO,2.7007,70.56,-0.2459,0.0628,0.3086,0.175795,33.266,-386.123187,-386.114201,-386.113257,-386.156619,8
6833,CC1(C)OCC1CO,2.3791,70.78,-0.2389,0.069,0.3079,0.174877,33.914,-386.124473,-386.115098,-386.114154,-386.158921,8
6834,CC1(O)CCC1CO,2.1735,71.09,-0.252,0.0732,0.3252,0.175339,34.325,-386.12639,-386.117245,-386.116301,-386.159686,8
6835,CC1(O)COC1CO,3.5367,63.85,-0.2482,0.054,0.3023,0.151945,32.27,-422.049506,-422.040684,-422.03974,-422.083009,8
6836,CCC1CCC1(C)C,0.0838,85.13,-0.2751,0.0811,0.3562,0.222531,36.658,-314.277387,-314.267825,-314.266881,-314.310941,8
6837,CCC1CCC1(C)O,1.2682,78.14,-0.2505,0.0763,0.3268,0.198832,35.574,-350.206833,-350.197495,-350.196551,-350.240206,8
6838,CCC1COC1(C)C,1.7721,77.76,-0.238,0.0795,0.3175,0.198354,35.194,-350.204559,-350.195027,-350.194083,-350.238635,8
6839,CCC1OCC1(C)C,1.6929,78.21,-0.2395,0.0779,0.3174,0.198587,34.992,-350.201683,-350.192184,-350.19124,-350.235803,8
6840,CCC1OCC1(C)O,2.3091,71.32,-0.2421,0.0658,0.3078,0.174867,33.927,-386.128971,-386.119737,-386.118793,-386.162682,8
6841,COC1CCC1(C)C,0.9447,78.7,-0.2429,0.086,0.3288,0.19844,35.132,-350.195464,-350.186016,-350.185072,-350.229117,8
6842,COC1CCC1(C)O,1.067,71.69,-0.2441,0.0794,0.3235,0.174726,34.069,-386.123944,-386.114712,-386.113768,-386.157453,8
6843,COC1COC1(C)C,1.9768,71.54,-0.2421,0.0774,0.3195,0.174325,33.607,-386.12054,-386.111202,-386.110258,-386.154498,8
6844,CC1(CC=CCO1)C,1.0937,75.75,-0.2402,0.0266,0.2667,0.176874,31.816,-349.021378,-349.01332,-349.012376,-349.05298,8
6845,CC1(CCC=CC1)C,0.1441,82.47,-0.2352,0.0332,0.2684,0.201366,33.036,-313.099736,-313.091536,-313.090592,-313.131387,8
6846,CC1(CCN=CO1)C,2.39,71.47,-0.2432,0.0333,0.2765,0.166018,30.575,-365.092258,-365.084349,-365.083404,-365.123972,8
6847,CC1(CN=COC1)C,2.1422,70.87,-0.2442,0.0271,0.2713,0.166322,30.428,-365.085086,-365.077147,-365.076203,-365.116762,8
6848,CC1(O)CCC=CC1,1.2336,75.69,-0.2343,0.0345,0.2688,0.17742,32.084,-349.029265,-349.021193,-349.020249,-349.060888,8
6849,CC1(O)COC=NC1,3.2359,64.32,-0.2446,0.0281,0.2727,0.142443,29.347,-401.011472,-401.003742,-401.002798,-401.043005,8
6850,CC1(CCCC=C1)C,0.2377,83.58,-0.2357,0.032,0.2677,0.201514,33.025,-313.099667,-313.091434,-313.09049,-313.131493,8
6851,CC1(CCOC=N1)C,1.9763,72.0,-0.2439,0.0302,0.2741,0.166318,30.447,-365.088225,-365.080374,-365.07943,-365.119887,8
6852,CC1(COCC=C1)C,1.1506,76.64,-0.2431,0.0232,0.2663,0.177305,31.557,-349.017011,-349.008952,-349.008008,-349.048721,8
6853,CC1(C=CCCO1)C,1.0541,76.86,-0.2419,0.0244,0.2663,0.177117,31.779,-349.022119,-349.014048,-349.013104,-349.053862,8
6854,CC1(O)CCCC=C1,1.237,76.58,-0.2437,0.0162,0.2599,0.177383,32.206,-349.028803,-349.020581,-349.019637,-349.060783,8
6855,CC1(O)COCC=C1,1.8576,69.29,-0.2422,0.0115,0.2537,0.153879,30.212,-384.946266,-384.938535,-384.937591,-384.977752,8
6856,CC1(CCCCC1)C,0.094,84.25,-0.2845,0.0757,0.3602,0.22519,34.553,-314.307197,-314.298688,-314.297743,-314.339138,8
6857,CC1(CCCCO1)C,1.2091,77.61,-0.2401,0.0793,0.3194,0.201118,33.187,-350.22997,-350.221674,-350.22073,-350.261781,8
6858,CC1(CCCOC1)C,1.2611,77.44,-0.242,0.0771,0.3191,0.201471,32.858,-350.225965,-350.21774,-350.216795,-350.257694,8
6859,CC1(CCOCC1)C,1.2864,77.43,-0.2425,0.0756,0.318,0.20137,32.914,-350.224315,-350.216074,-350.21513,-350.256085,8
6860,CC1(CCOCO1)C,1.8714,70.35,-0.2579,0.0785,0.3364,0.177503,31.394,-386.153098,-386.145112,-386.144168,-386.184711,8
6861,CC1(COCCO1)C,0.117,70.85,-0.232,0.0852,0.3171,0.177266,31.541,-386.1469,-386.138858,-386.137914,-386.178544,8
6862,CC1(COCOC1)C,1.7368,70.16,-0.2554,0.0764,0.3318,0.177818,31.1,-386.15043,-386.142459,-386.141515,-386.182035,8
6863,CC1(OCCCO1)C,1.5433,70.63,-0.2532,0.0838,0.3371,0.177081,31.713,-386.156675,-386.148605,-386.14766,-386.188367,8
6864,CC1(CCCCC1)O,1.2452,77.43,-0.2581,0.0654,0.3235,0.20147,33.477,-350.23888,-350.230581,-350.229637,-350.27065,8
6865,CC1(O)CCCOC1,1.7875,70.32,-0.2449,0.0763,0.3213,0.178111,31.452,-386.15737,-386.149493,-386.148549,-386.188849,8
6866,CC1(CCOCC1)O,1.9773,70.58,-0.2398,0.0625,0.3023,0.177734,31.806,-386.155699,-386.147691,-386.146747,-386.187271,8
6867,CC1(COCOC1)O,1.9858,63.1,-0.2475,0.0793,0.3268,0.154273,29.866,-422.080975,-422.073285,-422.07234,-422.112378,8
6868,CC1(C)C(O)C1C#C,1.0967,75.16,-0.242,0.0386,0.2806,0.150202,34.587,-347.762396,-347.753033,-347.752089,-347.79564,8
6869,CC1(C)C(O)C1C#N,3.9875,69.82,-0.269,0.0265,0.2955,0.140085,32.429,-363.870037,-363.861112,-363.860168,-363.902996,8
6870,CC1(N)C(N)C1C#N,4.4134,69.39,-0.2401,0.0256,0.2657,0.141922,32.9,-360.034498,-360.025504,-360.02456,-360.067514,8
6871,CC1(N)C(O)C1C#N,3.747,66.26,-0.2557,0.0259,0.2816,0.129295,31.937,-379.915369,-379.906631,-379.905687,-379.948115,8
6872,CC1(O)C(N)C1C#N,2.4381,66.41,-0.2415,0.0275,0.269,0.129045,32.211,-379.915262,-379.906433,-379.905488,-379.94816,8
6873,CC1(O)C(O)C1C#C,0.3501,67.65,-0.2403,0.0347,0.275,0.126525,33.412,-383.686279,-383.677234,-383.67629,-383.719201,8
6874,CC1(O)C(O)C1C#N,3.9152,62.52,-0.2735,0.0214,0.2949,0.116293,31.296,-399.793395,-399.784757,-399.783813,-399.826089,8
6875,CC1C(C#C)C1(C)C,0.8957,82.32,-0.235,0.0516,0.2866,0.174009,35.832,-311.838125,-311.828549,-311.827605,-311.871483,8
6876,CC1C(C#C)C1(C)O,0.8499,75.03,-0.2292,0.0499,0.2791,0.150386,34.634,-347.763714,-347.754484,-347.75354,-347.796722,8
6877,CC1C(C#N)C1(C)C,4.2762,76.69,-0.2758,0.0335,0.3093,0.1639,33.623,-327.947219,-327.938038,-327.937094,-327.980383,8
6878,CC1C(C#N)C1(C)O,3.2675,69.65,-0.2618,0.0313,0.2931,0.140204,32.429,-363.872466,-363.863632,-363.862688,-363.905295,8
6879,CN1C(C#C)C1(C)C,1.0407,79.14,-0.2196,0.0362,0.2557,0.161925,35.067,-327.870932,-327.861469,-327.860525,-327.904183,8
6880,CN1C(C#N)C1(C)C,3.3263,73.57,-0.2444,0.0156,0.26,0.151786,32.909,-343.978141,-343.96908,-343.968136,-344.011154,8
6881,CC1(C)C(O)C1C=O,2.8827,70.41,-0.2397,-0.0179,0.2219,0.150918,33.176,-384.938592,-384.929504,-384.92856,-384.97185,8
6882,CC1(O)C(O)C1C=O,3.6072,63.11,-0.2423,-0.0221,0.2202,0.126956,32.099,-420.861814,-420.852977,-420.852033,-420.894887,8
6883,CC1C(C=O)C1(C)C,3.5135,77.47,-0.2395,-0.0151,0.2243,0.174334,34.571,-349.014666,-349.005205,-349.004261,-349.048302,8
6884,CC1C(C=O)C1(C)O,2.817,70.65,-0.2406,-0.0177,0.2229,0.150716,33.329,-384.940114,-384.93104,-384.930096,-384.973332,8
6885,CC1N(C=O)C1(C)C,3.7819,73.7,-0.2437,0.0112,0.255,0.162882,33.539,-365.073016,-365.063746,-365.062802,-365.10634,8
6886,CN1C(C=O)C1(C)C,1.7442,74.56,-0.228,-0.0332,0.1947,0.162589,33.599,-365.04913,-365.039954,-365.03901,-365.082085,8
6887,CC1(C)C(O)C1CO,2.5009,71.42,-0.2421,0.0578,0.3,0.175698,34.727,-386.123265,-386.114084,-386.11314,-386.156322,8
6888,CC1(O)C(O)C1CO,1.1825,64.13,-0.2359,0.0559,0.2918,0.151767,33.722,-422.048248,-422.039263,-422.038319,-422.081183,8
6889,CC1C(CO)C1(C)C,1.7849,78.56,-0.2511,0.068,0.3191,0.198258,36.991,-350.195997,-350.185967,-350.185023,-350.230187,8
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6998,CC1OC(=N)C1(C)O,1.7395,65.55,-0.2647,0.0213,0.286,0.140112,31.787,-401.005625,-400.99695,-400.996006,-401.038399,8
6999,CC1OC(=O)C1(C)C,4.1617,67.43,-0.2635,0.0169,0.2803,0.152069,31.766,-384.984778,-384.976087,-384.975142,-385.017552,8
7000,CC1OC(=O)C1(C)N,4.3553,64.05,-0.256,0.012,0.268,0.141074,31.39,-401.027193,-401.018591,-401.017647,-401.059914,8
7001,CC1OC(=O)C1(C)O,3.4833,60.56,-0.2586,0.0042,0.2628,0.128149,30.732,-420.908299,-420.899792,-420.898848,-420.940955,8
7002,CC1(C(=O)CN1C)C,2.571,72.27,-0.2209,-0.0188,0.2021,0.16254,33.25,-365.061857,-365.052795,-365.051851,-365.094893,8
7003,CC1(C)C(O)CC1O,2.5467,70.85,-0.2467,0.0705,0.3172,0.174617,35.284,-386.130166,-386.12076,-386.119816,-386.163337,8
7004,CC1(O)C(O)CC1O,2.0833,63.75,-0.249,0.0671,0.316,0.150992,34.188,-422.058971,-422.049831,-422.048887,-422.091847,8
7005,CC1CC(C)C1(C)C,0.0667,84.93,-0.2734,0.0773,0.3506,0.221765,37.573,-314.279853,-314.270115,-314.269171,-314.313148,8
7006,CC1CC(C)C1(C)O,1.2612,77.9,-0.2472,0.0722,0.3193,0.198195,36.446,-350.209463,-350.199977,-350.199033,-350.242533,8
7007,CC1CC(O)C1(C)C,1.4962,77.41,-0.2488,0.0695,0.3183,0.198464,36.298,-350.206431,-350.196981,-350.196037,-350.239473,8
7008,CC1CC(O)C1(C)O,1.6375,70.32,-0.2367,0.0641,0.3008,0.174903,35.142,-386.135439,-386.126268,-386.125324,-386.168207,8
7009,CC1OC(C)C1(C)C,1.5935,77.97,-0.2376,0.0784,0.316,0.197911,35.918,-350.208161,-350.198623,-350.197678,-350.24167,8
7010,CC1OC(C)C1(C)O,2.2769,71.02,-0.2396,0.0677,0.3073,0.174217,34.858,-386.135933,-386.126622,-386.125678,-386.169143,8
7011,C#CCC(=O)CC#C,2.7199,70.07,-0.253,-0.023,0.23,0.102293,31.211,-345.346748,-345.337773,-345.336829,-345.381337,8
7012,C#CCC(=O)CC#N,5.3422,64.99,-0.2741,-0.0427,0.2314,0.092015,29.112,-361.452595,-361.443981,-361.443037,-361.487163,8
7013,C(C#N)C(=O)CC#N,5.9469,59.95,-0.3013,-0.063,0.2383,0.081689,27.074,-377.556731,-377.548463,-377.547518,-377.59138,8
7014,C#CCC(=N)NC=O,4.3303,65.78,-0.2555,-0.027,0.2284,0.106156,28.938,-378.719458,-378.711246,-378.710301,-378.752772,8
7015,N=C(CC#C)OC=O,1.3873,62.29,-0.2751,-0.033,0.242,0.092348,28.504,-398.584168,-398.575833,-398.574888,-398.617815,8
7016,C(C#N)C(=N)NC=O,6.9305,60.97,-0.273,-0.0405,0.2325,0.095379,27.253,-394.819863,-394.811842,-394.810898,-394.853257,8
7017,N=C(CC#N)OC=O,2.4335,57.5,-0.31,-0.0491,0.261,0.081982,26.507,-414.689577,-414.681582,-414.680638,-414.723105,8
7018,C#CCC(=O)NC=N,1.45,67.83,-0.2599,-0.0223,0.2376,0.106037,29.214,-378.726297,-378.717928,-378.716984,-378.76017,8
7019,C(C#N)C(=O)NC=N,7.8525,62.4,-0.2627,-0.0327,0.23,0.094762,27.765,-394.813656,-394.805285,-394.804341,-394.84856,8
7020,N=COC(=O)CC#C,0.3969,63.28,-0.2766,-0.0289,0.2478,0.092575,28.495,-398.593011,-398.584585,-398.583641,-398.627,8
7021,N=COC(=O)CC#N,3.288,58.38,-0.2979,-0.0456,0.2523,0.082215,26.476,-414.697873,-414.689812,-414.688867,-414.731679,8
7022,C#CCC(=O)CC=O,2.3002,65.7,-0.2556,-0.0451,0.2105,0.102635,29.822,-382.526769,-382.517959,-382.517015,-382.561776,8
7023,C#CCC(=O)NC=O,5.4797,62.63,-0.2564,-0.0351,0.2213,0.092634,28.748,-398.607514,-398.598996,-398.598052,-398.641892,8
7024,C(C#N)C(=O)NC=O,7.3031,57.68,-0.2742,-0.0516,0.2226,0.082336,26.713,-414.712294,-414.704154,-414.70321,-414.746454,8
7025,C(C=O)C(=N)NC=O,5.0758,61.03,-0.2522,-0.0353,0.2169,0.105827,28.043,-415.895099,-415.886753,-415.885809,-415.929372,8
7026,N=C(CC=O)OC=O,1.0783,57.67,-0.2648,-0.0417,0.2231,0.092262,27.395,-435.764212,-435.755865,-435.754921,-435.798612,8
7027,C(=O)NC(=N)NC=O,5.3668,60.21,-0.2509,-0.0403,0.2105,0.095849,26.71,-431.970363,-431.962619,-431.961675,-432.003238,8
7028,C(C=O)C(=O)NC=N,1.8656,64.3,-0.26,-0.0411,0.2188,0.105948,28.174,-415.902127,-415.893755,-415.892811,-415.936445,8
7029,C(=N)NC(=O)NC=N,6.8283,65.31,-0.2432,-0.0153,0.2279,0.107331,28.817,-412.061526,-412.053001,-412.052056,-412.095552,8
7030,C(=N)NC(=O)NC=O,7.5775,60.5,-0.2519,-0.0299,0.2221,0.094952,27.706,-431.962017,-431.953702,-431.952758,-431.99594,8
7031,N=CNC(=O)OC=N,2.5372,61.6,-0.2676,-0.0258,0.2418,0.095362,27.078,-431.952583,-431.944496,-431.943552,-431.98599,8
7032,N=COC(=O)CC=O,2.2773,59.12,-0.2684,-0.0444,0.224,0.0926,27.308,-435.771957,-435.763578,-435.762633,-435.806664,8
7033,N=COC(=O)NC=O,2.4783,56.69,-0.2767,-0.0423,0.2344,0.082894,26.03,-451.851556,-451.84366,-451.842716,-451.884823,8
7034,C(C=O)C(=O)CC=O,0.6112,61.05,-0.2547,-0.0469,0.2079,0.102336,28.778,-419.705362,-419.696383,-419.695439,-419.742415,8
7035,C(C=O)C(=O)NC=O,4.2733,58.44,-0.2588,-0.0507,0.2081,0.093024,27.361,-435.788225,-435.779879,-435.778935,-435.822862,8
7036,C(=O)NC(=O)NC=O,7.7406,55.73,-0.2613,-0.0447,0.2167,0.082523,26.643,-451.861785,-451.853661,-451.852717,-451.895625,8
7037,CC#CC(=O)C#CC,4.1354,81.15,-0.2536,-0.0667,0.1869,0.103485,30.72,-345.370657,-345.360894,-345.35995,-345.410429,8
7038,CC#CC(=O)CC#C,3.877,75.38,-0.2579,-0.0516,0.2063,0.10278,31.052,-345.359916,-345.350502,-345.349558,-345.397094,8
7039,CC#CC(=O)CC#N,7.1831,70.17,-0.2807,-0.0697,0.211,0.092533,28.953,-361.466416,-361.457396,-361.456452,-361.503101,8
7040,CC#CC(=N)NC=O,5.4332,71.8,-0.2572,-0.0416,0.2156,0.106083,29.172,-378.728122,-378.719318,-378.718373,-378.763669,8
7041,CC#CC(=N)OC=O,3.8166,68.24,-0.2776,-0.0479,0.2296,0.092483,28.586,-398.598219,-398.589296,-398.588352,-398.634814,8
7042,CC#CC(=O)NC=N,5.739,73.65,-0.246,-0.0403,0.2057,0.105667,29.585,-378.721007,-378.711926,-378.710982,-378.757166,8
7043,CC#CC(=O)NC=O,6.6883,68.27,-0.2566,-0.0558,0.2008,0.093184,28.543,-398.620724,-398.611823,-398.610879,-398.65693,8
7044,CC#CC(=O)OC=N,2.168,69.66,-0.2777,-0.0563,0.2213,0.092989,28.332,-398.601974,-398.593132,-398.592188,-398.639645,8
7045,CC#CC(C)C#CC,0.2647,85.47,-0.2383,0.0475,0.2858,0.150234,34.945,-310.626044,-310.615401,-310.614457,-310.664595,8
7046,CC#CC(C#CC)O,2.1773,78.33,-0.2445,0.0199,0.2644,0.126764,33.6,-346.546138,-346.535816,-346.534872,-346.584043,8
7047,CC#CC(C)CC#C,0.8357,83.51,-0.2449,0.045,0.2899,0.150288,34.779,-310.619798,-310.60972,-310.608776,-310.656303,8
7048,CC#CC(C)CC#N,4.3385,78.11,-0.2601,0.0257,0.2858,0.140056,32.674,-326.728243,-326.718536,-326.717592,-326.764583,8
7049,CC#CC(N)CC#N,5.7398,74.77,-0.251,0.026,0.277,0.129244,32.221,-342.769817,-342.760188,-342.759244,-342.806143,8
7050,CC#CC(O)CC#C,2.4314,76.4,-0.2506,0.0317,0.2824,0.126579,33.617,-346.540689,-346.530837,-346.529893,-346.57654,8
7051,CC#CC(O)CC#N,5.8934,71.14,-0.2707,0.0147,0.2854,0.116341,31.508,-362.648802,-362.639334,-362.63839,-362.684462,8
7052,CC#CC(C)CC=O,2.8808,78.3,-0.2436,-0.0245,0.2191,0.14996,33.666,-347.796419,-347.786268,-347.785323,-347.833902,8
7053,CC#CC(C)NC=O,4.0456,75.31,-0.2448,0.0269,0.2717,0.139807,32.871,-363.869608,-363.859706,-363.858762,-363.907117,8
7054,CC#CC(C)OC=N,3.855,75.87,-0.2571,0.0227,0.2799,0.139202,32.734,-363.837969,-363.828089,-363.827145,-363.874777,8
7055,CC#CC(C)OC=O,4.3859,71.23,-0.2652,0.0048,0.2699,0.126942,31.746,-383.741241,-383.731539,-383.730595,-383.778063,8
7056,CC#CC(O)CC=O,4.0401,71.08,-0.2435,-0.0238,0.2197,0.126469,32.487,-383.718727,-383.70885,-383.707906,-383.755398,8
7057,CC(CC#C)CC#C,0.3699,79.82,-0.2589,0.0368,0.2958,0.150314,34.62,-310.608934,-310.599464,-310.59852,-310.643026,8
7058,CC(CC#C)CC#N,3.6033,74.58,-0.2741,0.0194,0.2934,0.140144,32.459,-326.717261,-326.708171,-326.707227,-326.751188,8
7059,CC(CC#N)CC#N,3.4106,69.37,-0.3299,0.0022,0.3321,0.129903,30.37,-342.82413,-342.815404,-342.814459,-342.8579,8
7060,CN(CC#C)CC#N,3.912,71.93,-0.245,0.0062,0.2512,0.128275,31.406,-342.739692,-342.730782,-342.729838,-342.773418,8
7061,CN(CC#N)CC#N,4.0353,66.7,-0.2648,-0.0119,0.2529,0.117999,29.373,-358.845034,-358.836471,-358.835527,-358.878637,8
7062,C(C#N)C(CC#N)N,4.0784,66.23,-0.2717,0.0005,0.2722,0.118904,30.024,-358.86718,-358.858535,-358.857591,-358.900917,8
7063,C#CCC(CC#C)O,1.7616,73.0,-0.2549,0.0312,0.2862,0.126286,33.611,-346.530785,-346.521389,-346.520445,-346.565072,8
7064,OC(CC#C)CC#N,4.6762,67.89,-0.2742,0.0135,0.2877,0.116147,31.429,-362.638458,-362.629471,-362.628527,-362.672509,8
7065,C(C#N)C(CC#N)O,4.9218,62.83,-0.3101,-0.0045,0.3056,0.105973,29.289,-378.744404,-378.735836,-378.734892,-378.778189,8
7066,CC(CC#C)NC=O,3.325,71.26,-0.2498,0.0257,0.2755,0.140073,32.562,-363.860356,-363.851203,-363.850259,-363.894531,8
7067,CC(CC#C)OC=N,3.3572,72.25,-0.2532,0.0281,0.2813,0.139226,32.622,-363.830593,-363.82133,-363.820385,-363.86507,8
7068,CC(CC#C)OC=O,4.1018,67.55,-0.2715,0.0114,0.2828,0.127137,31.527,-383.734522,-383.725502,-383.724558,-383.768657,8
7069,CC(CC#N)NC=O,5.6112,66.23,-0.2618,0.0187,0.2805,0.129528,30.648,-379.96706,-379.958086,-379.957142,-380.002489,8
7070,CC(CC#N)OC=N,4.4189,67.5,-0.2695,0.0123,0.2818,0.128991,30.522,-379.937717,-379.928844,-379.927899,-379.971983,8
7071,CC(CC#N)OC=O,5.846,62.89,-0.2872,-0.0024,0.2848,0.116709,29.524,-399.840501,-399.831772,-399.830828,-399.874805,8
7072,CC(CC=O)CC#C,2.2213,74.83,-0.2523,-0.0255,0.2268,0.150053,33.451,-347.786087,-347.77656,-347.775616,-347.821021,8
7073,CC(CC=O)CC#N,2.2544,69.61,-0.2642,-0.0372,0.2271,0.139848,31.345,-363.893886,-363.884724,-363.88378,-363.928674,8
7074,CN(CC=O)CC#C,2.3954,71.92,-0.2346,-0.0297,0.2049,0.138347,32.398,-363.812518,-363.803245,-363.802301,-363.846941,8
7075,CN(CC=O)CC#N,2.142,66.75,-0.2535,-0.0419,0.2116,0.128057,30.374,-379.918912,-379.909973,-379.909029,-379.953253,8
7076,OC(CC=O)CC#C,2.9553,67.93,-0.2479,-0.026,0.222,0.126303,32.393,-383.7091,-383.699733,-383.698789,-383.743991,8
7077,OC(CC=O)CC#N,3.6044,62.79,-0.2671,-0.0377,0.2294,0.116148,30.171,-399.817034,-399.808114,-399.80717,-399.851567,8
7078,CC(CC=O)CC=O,2.1355,69.82,-0.2523,-0.0386,0.2137,0.149748,32.333,-384.962669,-384.953047,-384.952103,-384.998565,8
7079,CC(CC=O)NC=O,4.6606,66.17,-0.2466,-0.0177,0.2288,0.139868,31.496,-401.038147,-401.028903,-401.027958,-401.07336,8
7080,CC(CC=O)OC=N,3.4488,68.11,-0.252,-0.0283,0.2237,0.139114,31.445,-401.007398,-400.998071,-400.997127,-401.042935,8
7081,CC(CC=O)OC=O,3.517,63.33,-0.2598,-0.0353,0.2245,0.126875,30.45,-420.910174,-420.901015,-420.900071,-420.945689,8
7082,CN(CC=O)CC=O,0.2814,66.73,-0.2439,-0.0428,0.201,0.138091,31.37,-400.991697,-400.982372,-400.981428,-401.026811,8
7083,C(C=O)C(CC=O)O,2.7535,62.77,-0.2539,-0.0367,0.2172,0.126293,31.078,-420.888576,-420.879309,-420.878365,-420.923762,8
7084,CCN=C(C)NC=O,1.7829,76.38,-0.2463,-0.0124,0.2339,0.15241,32.401,-381.160474,-381.151057,-381.150112,-381.196197,8
7085,CCN=C(N)NC=O,0.8164,71.09,-0.2253,-0.0086,0.2167,0.142244,31.694,-397.224099,-397.215199,-397.214254,-397.25814,8
7086,CC#CC(=O)CCO,2.1369,72.28,-0.2555,-0.0463,0.2092,0.126924,32.298,-383.727882,-383.717933,-383.716988,-383.766445,8
7087,CCCC(=O)C#CC,3.3697,79.71,-0.2518,-0.0429,0.2089,0.150268,33.593,-347.80821,-347.797994,-347.79705,-347.8467,8
7088,CCNC(=O)C#CC,3.9165,77.36,-0.2463,-0.0129,0.2333,0.140048,32.87,-363.876066,-363.866071,-363.865127,-363.914395,8
7089,CCOC(=N)C#CC,1.9166,77.87,-0.2517,-0.0148,0.2369,0.139897,32.404,-363.851718,-363.842014,-363.841069,-363.888494,8
7090,CCOC(=O)C#CC,2.3544,73.24,-0.2622,-0.0282,0.234,0.127548,31.452,-383.752982,-383.743325,-383.742381,-383.792102,8
7091,CC#CC(=O)COC,4.4623,73.37,-0.2549,-0.0458,0.2091,0.126504,31.717,-383.714219,-383.704362,-383.703418,-383.751845,8
7092,CCCC(=O)CC#C,2.6722,74.84,-0.247,-0.0142,0.2328,0.149784,33.761,-347.795566,-347.785778,-347.784834,-347.831662,8
7093,CCCC(=O)CC#N,5.7051,69.88,-0.2705,-0.0339,0.2366,0.139493,31.683,-363.902524,-363.893074,-363.89213,-363.939356,8
7094,CCNC(=O)CC#C,3.153,71.73,-0.244,0.0319,0.2758,0.140075,32.672,-363.869336,-363.859972,-363.859027,-363.904995,8
7095,CCNC(=O)CC#N,1.2866,66.97,-0.2662,0.0129,0.2791,0.129751,30.658,-379.976036,-379.967016,-379.966072,-380.011578,8
7096,CCOC(=N)CC#C,1.0984,71.95,-0.2635,0.0315,0.295,0.139738,32.363,-363.84278,-363.833555,-363.832611,-363.877327,8
7097,CCOC(=N)CC#N,3.8914,67.1,-0.2801,0.0122,0.2923,0.129356,30.365,-379.948858,-379.939978,-379.939034,-379.983284,8
7098,CCOC(=O)CC#C,1.5605,67.04,-0.2586,0.0097,0.2683,0.127544,31.392,-383.74314,-383.734023,-383.733079,-383.778535,8
7099,CCOC(=O)CC#N,5.6532,62.99,-0.2933,-0.0066,0.2868,0.116846,29.572,-399.850285,-399.841382,-399.840438,-399.885499,8
7100,COCC(=O)CC#C,1.7165,66.7,-0.2397,-0.031,0.2087,0.126658,31.761,-383.702881,-383.69358,-383.692636,-383.738272,8
7101,COCC(=O)CC#N,6.4782,63.71,-0.2737,-0.0371,0.2366,0.115613,29.867,-399.807207,-399.798105,-399.797161,-399.842502,8
7102,C#CCC(=O)CCO,1.5042,67.31,-0.2511,-0.0182,0.2329,0.126333,32.484,-383.715531,-383.705919,-383.704975,-383.752699,8
7103,C(CO)C(=O)CC#N,4.8752,62.45,-0.2748,-0.0378,0.237,0.116099,30.397,-399.822183,-399.812972,-399.812028,-399.858245,8
7104,CCCC(=N)NC=O,4.4721,71.14,-0.2504,-0.0187,0.2317,0.153432,31.732,-381.163789,-381.154674,-381.153729,-381.198356,8
7105,CCCC(=N)OC=O,2.0851,67.61,-0.2872,-0.0254,0.2618,0.13989,31.101,-401.034163,-401.025048,-401.024104,-401.068956,8
7106,CCCC(=O)CC=O,2.6221,70.45,-0.2488,-0.0379,0.2109,0.150235,32.339,-384.975609,-384.966051,-384.965107,-385.011701,8
7107,CCCC(=O)NC=N,4.8956,72.47,-0.2385,-0.0098,0.2287,0.152733,32.268,-381.157322,-381.147833,-381.146889,-381.19323,8
7108,CCCC(=O)NC=O,5.5027,67.62,-0.2491,-0.0277,0.2214,0.140323,31.211,-401.057572,-401.048312,-401.047368,-401.092956,8
7109,CCCC(=O)OC=N,1.2038,68.44,-0.2748,-0.0211,0.2536,0.140128,31.084,-401.042584,-401.033374,-401.03243,-401.077683,8
7110,CCNC(=O)CC=O,3.8913,67.72,-0.2467,-0.026,0.2207,0.140027,31.595,-401.045556,-401.036162,-401.035218,-401.081784,8
7111,CCNC(=O)NC=N,2.8605,70.81,-0.2468,0.0091,0.2558,0.142313,31.809,-397.231709,-397.222468,-397.221524,-397.266695,8
7112,CCNC(=O)NC=O,6.4203,65.5,-0.2497,-0.0061,0.2436,0.129391,30.907,-417.117898,-417.108654,-417.107709,-417.154239,8
7113,CCNC(=O)OC=N,2.3305,66.04,-0.2661,0.0056,0.2717,0.129754,30.347,-417.107069,-417.098068,-417.097124,-417.142448,8
7114,CCOC(=N)CC=O,2.2159,67.7,-0.2541,-0.0313,0.2229,0.139734,31.204,-401.019485,-401.010266,-401.009322,-401.054886,8
7115,CCOC(=N)NC=O,3.9257,64.54,-0.2598,-0.0127,0.247,0.130023,29.953,-417.101468,-417.092779,-417.091835,-417.135385,8
7116,CCOC(=O)CC=O,3.1483,63.5,-0.2575,-0.0307,0.2269,0.127314,30.347,-420.924011,-420.914858,-420.913914,-420.959673,8
7117,CCOC(=O)NC=N,4.1256,65.8,-0.2529,0.0008,0.2537,0.129773,30.267,-417.10128,-417.092304,-417.09136,-417.13597,8
7118,CCOC(=O)NC=O,5.0684,61.07,-0.2626,-0.017,0.2456,0.117402,29.176,-437.00171,-436.992948,-436.992004,-437.036212,8
7119,C[NH2+]CC(=O)[CH-]C=O,7.0835,73.69,-0.2244,-0.0316,0.1928,0.141351,30.868,-401.006979,-400.998114,-400.99717,-401.041024,8
7120,CNCC(=O)OC=N,1.1452,64.6,-0.2342,-0.0254,0.2089,0.129298,30.226,-417.076141,-417.06719,-417.066245,-417.110679,8
7121,COCC(=N)NC=O,4.9761,64.72,-0.2511,-0.0217,0.2295,0.129936,29.744,-417.077292,-417.068522,-417.067577,-417.111495,8
7122,COCC(=N)OC=O,2.4381,60.01,-0.2738,-0.0335,0.2403,0.116272,29.198,-436.940172,-436.931288,-436.930344,-436.975455,8
7123,COCC(=O)CC=O,4.4932,63.07,-0.2478,-0.0313,0.2166,0.12591,30.814,-420.884191,-420.874684,-420.87374,-420.920672,8
7124,COCC(=O)NC=N,5.965,66.27,-0.2415,-0.0123,0.2292,0.12865,30.552,-417.061632,-417.052369,-417.051425,-417.097149,8
7125,COCC(=O)NC=O,6.546,61.5,-0.2526,-0.0305,0.2221,0.116247,29.493,-436.961688,-436.952659,-436.951714,-436.996749,8
7126,COCC(=O)OC=N,1.257,62.09,-0.2732,-0.024,0.2492,0.116156,29.32,-436.947782,-436.938818,-436.937873,-436.982566,8
7127,C(CO)C(=N)NC=O,3.2126,63.72,-0.2534,-0.0215,0.2318,0.130034,30.476,-417.084339,-417.075441,-417.074497,-417.118679,8
7128,OCCC(=N)OC=O,2.7578,60.32,-0.2746,-0.0284,0.2462,0.11643,29.848,-436.953847,-436.944944,-436.943999,-436.988434,8
7129,C(CO)C(=O)CC=O,2.4597,63.11,-0.2513,-0.0394,0.2119,0.126724,31.101,-420.89527,-420.885912,-420.884968,-420.931219,8
7130,C(CO)C(=O)NC=N,3.5999,64.99,-0.2415,-0.0128,0.2287,0.129315,31.005,-417.077518,-417.068243,-417.067299,-417.113141,8
7131,C(CO)C(=O)NC=O,4.3275,60.22,-0.2522,-0.0308,0.2214,0.116883,29.952,-436.977556,-436.968507,-436.967563,-437.012715,8
7132,OCCC(=O)OC=N,2.0716,61.13,-0.2769,-0.0243,0.2525,0.116683,29.8,-436.961849,-436.952873,-436.951928,-436.996664,8
7133,CCCC(=O)CCC,2.3505,79.61,-0.2397,-0.0054,0.2343,0.197375,36.263,-350.243428,-350.232881,-350.231937,-350.280524,8
7134,CCCC(=O)CCO,1.0637,72.23,-0.2438,-0.0091,0.2346,0.17401,34.968,-386.163476,-386.153184,-386.15224,-386.200164,8
7135,CCCC(=O)COC,3.4067,73.44,-0.2427,-0.0083,0.2343,0.17342,34.44,-386.149379,-386.139116,-386.138171,-386.186115,8
7136,CCCC(=O)NCC,3.299,77.33,-0.24,0.0375,0.2775,0.187352,35.395,-366.311995,-366.301716,-366.300772,-366.349263,8
7137,CCCC(=O)OCC,1.7305,73.0,-0.2645,0.0214,0.286,0.174617,34.178,-386.192519,-386.182452,-386.181508,-386.229129,8
7138,CCNC(=O)CCO,2.2726,69.89,-0.2431,0.0345,0.2777,0.16387,34.169,-402.232298,-402.222192,-402.221248,-402.269576,8
7139,CCNC(=O)COC,3.3501,70.56,-0.241,0.0396,0.2806,0.163874,33.429,-402.225661,-402.215757,-402.214813,-402.262054,8
7140,CCNC(=O)NCC,3.5388,74.87,-0.2361,0.0688,0.3049,0.176173,35.103,-382.36963,-382.35938,-382.358436,-382.406727,8
7141,CCNC(=O)OCC,2.3231,70.15,-0.247,0.0654,0.3124,0.164069,33.561,-402.254154,-402.244276,-402.243332,-402.290527,8
7142,CCOC(=N)CCO,1.6054,69.91,-0.256,0.029,0.285,0.164074,33.574,-402.20667,-402.196939,-402.195995,-402.242336,8
7143,CCOC(=N)COC,2.1665,70.77,-0.2574,0.0385,0.296,0.163345,33.196,-402.199112,-402.189285,-402.188341,-402.234821,8
7144,CCOC(=N)OCC,1.4112,70.64,-0.2533,0.0639,0.3172,0.163542,33.228,-402.217281,-402.207607,-402.206663,-402.252679,8
7145,CCOC(=O)CCO,0.6032,65.69,-0.2672,0.018,0.2852,0.15124,32.89,-422.112319,-422.102499,-422.101555,-422.148488,8
7146,CCOC(=O)CNC,1.805,69.16,-0.2235,0.0168,0.2403,0.163942,33.251,-402.226687,-402.216925,-402.215981,-402.26246,8
7147,CCOC(=O)COC,2.7795,66.66,-0.2622,0.0184,0.2806,0.150634,32.413,-422.098045,-422.0882,-422.087255,-422.134447,8
7148,COCC(=O)CCO,2.1213,66.03,-0.2471,-0.0122,0.2349,0.150026,33.167,-422.06938,-422.059314,-422.05837,-422.106172,8
7149,COCC(=O)COC,4.448,67.19,-0.2459,-0.0121,0.2338,0.149533,32.628,-422.054365,-422.044418,-422.043474,-422.090373,8
7150,C(CO)C(=O)CCO,0.2333,64.89,-0.2479,-0.0129,0.235,0.150629,33.675,-422.083396,-422.073356,-422.072412,-422.119699,8
7151,CC#CC(C)CCO,1.2309,80.76,-0.2408,0.0622,0.303,0.174161,36.129,-348.981232,-348.970539,-348.969595,-349.018835,8
7152,CC#CC(O)CCO,0.7266,73.56,-0.25,0.0389,0.2888,0.150594,34.917,-384.905905,-384.895478,-384.894534,-384.943028,8
7153,CCCC(C)C#CC,0.0702,88.15,-0.2389,0.0644,0.3034,0.197605,37.378,-313.061838,-313.050927,-313.049983,-313.100334,8
7154,CCCC(O)C#CC,1.814,80.99,-0.2476,0.0414,0.2889,0.174022,36.176,-348.986255,-348.975627,-348.974683,-349.023531,8
7155,CCOC(C)C#CC,0.821,81.79,-0.2403,0.0492,0.2894,0.173278,35.88,-348.978367,-348.967682,-348.966737,-349.016214,8
7156,COCC(C)C#CC,1.1243,81.4,-0.2431,0.0626,0.3057,0.173882,35.579,-348.976815,-348.966191,-348.965246,-349.014316,8
7157,COCC(O)C#CC,2.0791,73.6,-0.2486,0.0374,0.2859,0.150136,34.443,-384.89667,-384.886207,-384.885263,-384.934489,8
7158,CC(CCO)CC#C,1.4539,77.47,-0.2595,0.0524,0.3118,0.174123,35.983,-348.971334,-348.961221,-348.960277,-349.006601,8
7159,CC(CCO)CC#N,3.9757,72.34,-0.275,0.0325,0.3075,0.163948,33.845,-365.080363,-365.070625,-365.069681,-365.115478,8
7160,CCCC(C)CC#C,0.7521,84.89,-0.2581,0.0557,0.3137,0.197544,37.251,-313.051506,-313.041186,-313.040242,-313.086925,8
7161,CCCC(C)CC#N,4.1319,79.72,-0.3119,0.0356,0.3475,0.187384,35.111,-329.160739,-329.150794,-329.14985,-329.196009,8
7162,CCCC(O)CC#C,1.6779,77.91,-0.2545,0.0493,0.3037,0.173803,36.116,-348.976649,-348.966545,-348.965601,-349.011845,8
7163,CCCC(O)CC#N,4.9948,72.89,-0.2852,0.0298,0.315,0.163667,33.947,-365.085216,-365.075524,-365.07458,-365.120185,8
7164,CCCN(C)CC#N,4.2237,77.02,-0.2351,0.0234,0.2585,0.175765,34.041,-345.186575,-345.17682,-345.175876,-345.221663,8
7165,CCOC(C)CC#C,1.3842,77.51,-0.2487,0.0579,0.3066,0.17328,35.81,-348.9722,-348.962052,-348.961107,-349.008022,8
7166,CCOC(C)CC#N,4.3583,72.7,-0.2655,0.0376,0.303,0.16319,33.65,-365.081499,-365.07177,-365.070825,-365.116936,8
7167,CN(CCO)CC#N,4.0183,69.41,-0.2503,0.0161,0.2664,0.153058,32.106,-381.109981,-381.100893,-381.099949,-381.144259,8
7168,COCC(C)CC#C,1.3949,78.27,-0.255,0.0545,0.3094,0.173708,35.484,-348.965572,-348.95549,-348.954546,-349.000758,8
7169,COCC(C)CC#N,4.668,73.17,-0.2675,0.0342,0.3017,0.163533,33.35,-365.074333,-365.064627,-365.063683,-365.109364,8
7170,COCC(O)CC#C,2.3099,71.19,-0.2545,0.0505,0.3051,0.15006,34.383,-384.889097,-384.879194,-384.87825,-384.924295,8
7171,COCC(O)CC#N,6.0703,66.36,-0.2809,0.0362,0.317,0.140331,31.816,-400.999914,-400.99062,-400.989675,-401.034575,8
7172,OCCC(O)CC#C,0.8258,70.45,-0.2566,0.0463,0.3029,0.150422,34.831,-384.896658,-384.886766,-384.885822,-384.931725,8
7173,OCCC(O)CC#N,4.3776,65.49,-0.275,0.0268,0.3017,0.140262,32.664,-401.005008,-400.995527,-400.994583,-401.039845,8
7174,CC(CCO)CC=O,3.1663,72.51,-0.2488,-0.0209,0.228,0.173922,34.782,-386.148286,-386.138128,-386.137184,-386.18446,8
7175,CC(CCO)NC=O,2.5243,69.04,-0.2509,0.0305,0.2814,0.163974,33.964,-402.224584,-402.214757,-402.213813,-402.260225,8
7176,CC(CCO)OC=N,2.6308,70.71,-0.2577,0.0223,0.28,0.163267,33.932,-402.195342,-402.185511,-402.184567,-402.230854,8
7177,CC(CCO)OC=O,3.1715,65.91,-0.2708,0.0051,0.2759,0.150972,32.961,-422.098808,-422.089122,-422.088177,-422.13435,8
7178,CCCC(C)CC=O,2.8442,79.88,-0.2471,-0.0191,0.228,0.197328,36.058,-350.228652,-350.218271,-350.217327,-350.265032,8
7179,CCCC(C)NC=O,3.5594,76.54,-0.2482,0.0345,0.2827,0.187278,35.238,-366.304557,-366.294467,-366.293523,-366.341111,8
7180,CCCC(C)OC=O,4.028,73.31,-0.2742,0.0106,0.2847,0.174387,34.179,-386.179251,-386.16935,-386.168406,-386.215039,8
7181,CCCC(O)CC=O,3.3146,72.88,-0.2427,-0.0199,0.2228,0.173894,34.838,-386.154951,-386.144903,-386.143959,-386.190776,8
7182,CCOC(C)CC=O,3.2788,73.22,-0.2403,-0.0171,0.2232,0.173278,34.622,-386.150794,-386.140669,-386.139725,-386.187012,8
7183,CN(CCO)CC=O,2.279,69.57,-0.2419,-0.0325,0.2094,0.163207,33.007,-402.182386,-402.172963,-402.172019,-402.217306,8
7184,COCC(C)CC=O,3.0668,73.43,-0.2505,-0.021,0.2294,0.173481,34.316,-386.143252,-386.13311,-386.132166,-386.179303,8
7185,COCC(C)NC=O,4.1258,70.36,-0.2452,0.0367,0.2819,0.163874,33.195,-402.219904,-402.210212,-402.209268,-402.255435,8
7186,COCC(C)OC=N,2.8587,70.87,-0.2529,0.0221,0.275,0.1631,33.293,-402.185397,-402.17566,-402.174716,-402.22077,8
7187,COCC(C)OC=O,3.7885,67.14,-0.2705,0.008,0.2786,0.150631,32.392,-422.090822,-422.081125,-422.080181,-422.126687,8
7188,COCC(O)CC=O,3.5631,66.21,-0.249,-0.018,0.231,0.150122,33.053,-422.068293,-422.058488,-422.057544,-422.10394,8
7189,OCCC(O)CC=O,3.1943,65.51,-0.2447,-0.0218,0.2229,0.150495,33.554,-422.07473,-422.064899,-422.063955,-422.110402,8
7190,CC(CCO)CCO,2.6598,75.28,-0.2615,0.0766,0.3381,0.198154,37.258,-387.332486,-387.321773,-387.320829,-387.368899,8
7191,CCCC(C)CCC,0.0897,89.88,-0.2935,0.0861,0.3796,0.245049,39.753,-315.492764,-315.48167,-315.480726,-315.529351,8
7192,CCCC(C)CCO,1.3804,82.57,-0.261,0.0809,0.3419,0.221625,38.496,-351.41268,-351.401793,-351.400849,-351.449117,8
7193,CCCC(C)COC,0.9171,83.35,-0.2503,0.0868,0.3371,0.221268,37.959,-351.40789,-351.397076,-351.396132,-351.444132,8
7194,CCCC(C)OCC,0.9629,83.21,-0.2458,0.0875,0.3333,0.220822,38.292,-351.41677,-351.405922,-351.404978,-351.453327,8
7195,CCCC(CCC)O,1.2801,82.81,-0.2601,0.0724,0.3325,0.22136,38.569,-351.421654,-351.410832,-351.409888,-351.457895,8
7196,CCCC(O)CCO,0.2259,75.47,-0.258,0.0707,0.3287,0.197972,37.296,-387.341796,-387.331189,-387.330245,-387.377884,8
7197,CCCC(O)COC,1.7429,75.96,-0.2567,0.0731,0.3298,0.19769,36.777,-387.33366,-387.323107,-387.322163,-387.369754,8
7198,CCOC(C)CCO,1.7884,75.69,-0.2458,0.0814,0.3272,0.197478,37.048,-387.337184,-387.326549,-387.325605,-387.373649,8
7199,CCOC(C)COC,0.1862,76.84,-0.2479,0.0897,0.3376,0.197011,36.549,-387.328702,-387.318017,-387.317073,-387.365266,8
7200,COCC(C)CCO,0.4062,76.07,-0.2515,0.0797,0.3312,0.197843,36.709,-387.327874,-387.31726,-387.316315,-387.363972,8
7201,CC(COC)COC,1.9285,76.83,-0.2495,0.0849,0.3344,0.19727,36.259,-387.321767,-387.311118,-387.310174,-387.357991,8
7202,COCC(O)CCO,0.8363,68.75,-0.2567,0.0709,0.3275,0.174242,35.519,-423.253592,-423.243235,-423.242291,-423.289611,8
7203,COCC(COC)O,1.6707,69.4,-0.2546,0.0764,0.331,0.17434,34.666,-423.248914,-423.238748,-423.237804,-423.284704,8
7204,C(CO)C(CCO)O,1.3464,68.17,-0.2581,0.0685,0.3265,0.174576,36.02,-423.261808,-423.251415,-423.250471,-423.297746,8
7205,CC#CC(=O)C(=O)C,1.6456,69.88,-0.2447,-0.0921,0.1526,0.102812,30.555,-382.546926,-382.537414,-382.536469,-382.58417,8
7206,CC#CC(=O)C(=N)N,1.1764,71.52,-0.2455,-0.07,0.1755,0.105354,30.686,-378.720016,-378.710969,-378.710025,-378.755315,8
7207,CC#CC(=O)C(=O)N,0.727,66.27,-0.2443,-0.0814,0.1628,0.093048,29.833,-398.62237,-398.613324,-398.61238,-398.658847,8
7208,CC#CC(=O)C(C)C,3.4346,78.9,-0.2496,-0.0443,0.2054,0.150267,34.102,-347.808305,-347.798166,-347.797222,-347.845235,8
7209,CC#CC(=O)C(C)O,4.3638,72.43,-0.264,-0.0605,0.2034,0.12693,32.387,-383.737045,-383.727437,-383.726493,-383.773716,8
7210,CC#CC(=O)N(C)C,3.8024,77.92,-0.2371,-0.0136,0.2235,0.139559,32.933,-363.867583,-363.857561,-363.856617,-363.904214,8
7211,CC#CC(C)C(C)=O,2.9967,76.93,-0.2333,-0.0126,0.2208,0.149782,34.45,-347.808293,-347.797995,-347.797051,-347.84545,8
7212,CC#CC(C)C(N)=O,3.898,73.72,-0.2349,0.0341,0.2691,0.139899,33.827,-363.883071,-363.873155,-363.872211,-363.919344,8
7213,CC#CC(N)C(N)=O,4.1494,69.9,-0.2328,0.025,0.2578,0.129265,33.183,-379.924935,-379.915276,-379.914332,-379.960395,8
7214,CC#CC([NH3+])C([O-])=O,5.1819,66.16,-0.2483,0.0145,0.2628,0.11769,30.66,-399.804601,-399.795559,-399.794615,-399.840104,8
7215,CC#CC(O)C(C)=O,3.2819,69.95,-0.248,-0.0298,0.2182,0.126434,32.661,-383.734091,-383.724258,-383.723314,-383.771072,8
7216,CC#CC(O)C(N)=O,4.4916,66.24,-0.2469,0.0135,0.2603,0.116764,31.867,-399.806338,-399.797113,-399.796168,-399.841327,8
7217,CC#CC(C)C(C)C,0.2123,87.4,-0.2402,0.0625,0.3027,0.197237,37.956,-313.062333,-313.051522,-313.050578,-313.099362,8
7218,CC#CC(C)C(C)O,1.2845,80.12,-0.2363,0.0592,0.2955,0.173803,36.738,-348.986454,-348.9759,-348.974956,-349.022969,8
7219,CC#CC(O)C(C)C,1.9371,80.23,-0.2481,0.0402,0.2883,0.173544,36.855,-348.987478,-348.976827,-348.975883,-349.02455,8
7220,CC#CC(O)C(C)O,2.4651,73.21,-0.248,0.033,0.281,0.150486,35.2,-384.914155,-384.903995,-384.90305,-384.950072,8
7221,CC(=O)C(=O)CC#C,0.6083,64.64,-0.2457,-0.0898,0.1558,0.102291,30.738,-382.536306,-382.527229,-382.526285,-382.571257,8
7222,CC(=O)C(=O)CC#N,4.1048,59.65,-0.2667,-0.1076,0.1592,0.092012,28.666,-398.642317,-398.633623,-398.632679,-398.677024,8
7223,C#CCC(=O)C(=N)N,2.6371,65.98,-0.2524,-0.0585,0.194,0.104756,30.987,-378.710928,-378.702222,-378.701278,-378.744806,8
7224,C(C#N)C(=O)C(=N)N,3.3133,60.65,-0.2601,-0.0837,0.1764,0.094465,29.104,-394.812301,-394.803926,-394.802982,-394.84588,8
7225,C#CCC(=O)C(=O)N,1.6085,60.93,-0.2467,-0.0702,0.1766,0.092616,29.95,-398.612499,-398.603934,-398.60299,-398.64636,8
7226,C(C#N)C(=O)C(=O)N,4.5942,55.98,-0.2674,-0.0888,0.1785,0.08235,27.862,-414.718567,-414.710393,-414.709448,-414.752225,8
7227,CC(=O)C(=N)NC=N,2.0758,66.23,-0.2476,-0.0634,0.1842,0.118755,29.275,-396.016701,-396.008317,-396.007373,-396.050056,8
7228,CC(=O)C(=N)NC=O,1.7839,61.28,-0.2598,-0.0766,0.1831,0.106233,28.253,-415.915014,-415.906784,-415.90584,-415.948311,8
7229,CC(=O)C(=N)OC=O,3.4468,58.56,-0.2832,-0.089,0.1943,0.092518,27.956,-435.775202,-435.7669,-435.765956,-435.808867,8
7230,CC(=O)C(=O)NC=N,2.4085,62.9,-0.2429,-0.0779,0.165,0.105646,28.82,-415.904753,-415.896201,-415.895257,-415.938658,8
7231,CC(=O)C(=O)NC=O,3.2044,57.65,-0.2548,-0.0912,0.1636,0.093115,27.858,-435.803163,-435.794774,-435.79383,-435.836956,8
7232,CC(=O)C(=O)OC=N,1.3441,57.29,-0.257,-0.0817,0.1753,0.091968,28.259,-435.76955,-435.760889,-435.759944,-435.804248,8
7233,NC(=N)C(=N)OC=O,3.0689,58.88,-0.2478,-0.0616,0.1862,0.094807,28.329,-431.945582,-431.937491,-431.936547,-431.978731,8
7234,C(C=O)C(=O)C(=N)N,4.7495,60.96,-0.2526,-0.0683,0.1843,0.104758,29.753,-415.889306,-415.880626,-415.879682,-415.923825,8
7235,C(=N)NC(=O)C(=N)N,2.3358,65.0,-0.2641,-0.0568,0.2073,0.10881300000000001,28.487,-412.079849,-412.071875,-412.070931,-412.112593,8
7236,C(=O)NC(=O)C(=N)N,4.9215,59.09,-0.2564,-0.0579,0.1985,0.095201,28.256,-431.979668,-431.971351,-431.970407,-432.013492,8
7237,NC(=N)C(=O)OC=N,2.6341,60.02,-0.2563,-0.059,0.1972,0.094625,28.492,-431.944631,-431.936418,-431.935474,-431.978073,8
7238,C(=N)NC(=N)C(=O)N,0.926,62.44,-0.2484,-0.0407,0.2077,0.108999,28.467,-412.093436,-412.085547,-412.084603,-412.125863,8
7239,C(=O)NC(=N)C(=O)N,1.6981,57.54,-0.2607,-0.0564,0.2043,0.09648,27.453,-431.991629,-431.983893,-431.982949,-432.024012,8
7240,NC(=O)C(=N)OC=O,4.4655,54.95,-0.2812,-0.0651,0.2162,0.082688,27.252,-451.850836,-451.842965,-451.842021,-451.883821,8
7241,C(=N)NC(=O)C(=O)N,1.5932,59.16,-0.2442,-0.0548,0.1894,0.096141,27.864,-431.982254,-431.97427,-431.973326,-432.015104,8
7242,C(=O)NC(=O)C(=O)N,3.1452,54.04,-0.2562,-0.0705,0.1858,0.083611,26.905,-451.88053,-451.872709,-451.871765,-451.91327,8
7243,NC(=O)C(=O)OC=N,3.953,55.08,-0.2632,-0.0695,0.1937,0.082591,27.411,-451.849406,-451.841298,-451.840353,-451.88288,8
7244,[O-]C(=O)C(=N)NC=[NH2+],9.4088,61.43,-0.2532,-0.0547,0.1985,0.095313,28.301,-431.95542,-431.947313,-431.946368,-431.988488,8
7245,CC(C)C(=O)CC#C,2.7063,74.36,-0.2444,-0.015,0.2294,0.149748,34.294,-347.795044,-347.785312,-347.784368,-347.830221,8
7246,CC(C)C(=O)CC#N,5.7182,69.37,-0.2672,-0.0343,0.233,0.139508,32.213,-363.901917,-363.892565,-363.89162,-363.936884,8
7247,CC(O)C(=O)CC#C,2.5935,66.45,-0.2607,-0.034,0.2267,0.126788,32.466,-383.724136,-383.715066,-383.714122,-383.758136,8
7248,CC(O)C(=O)CC#N,2.5428,61.84,-0.2808,-0.0529,0.2279,0.116287,30.552,-399.829452,-399.820673,-399.819729,-399.863402,8
7249,CN(C)C(=O)CC#C,3.8563,72.6,-0.2405,0.0282,0.2687,0.139083,33.123,-363.85188,-363.842181,-363.841237,-363.887301,8
7250,CN(C)C(=O)CC#N,7.054,67.6,-0.2574,0.0099,0.2673,0.128878,31.03,-379.959471,-379.950158,-379.949214,-379.994622,8
7251,CC(C)C(=N)NC=O,4.5225,70.63,-0.2497,-0.0201,0.2296,0.15316,32.313,-381.163674,-381.154578,-381.153634,-381.197711,8
7252,CC(C)C(=N)OC=O,1.993,66.95,-0.2865,-0.0263,0.2603,0.13967,31.659,-401.03455,-401.025445,-401.024501,-401.06892,8
7253,CC(C)C(=O)CC=O,2.2385,69.52,-0.2488,-0.043,0.2059,0.150185,32.856,-384.975241,-384.965683,-384.964738,-385.010626,8
7254,CC(C)C(=O)NC=N,1.6471,73.22,-0.255,-0.017,0.2379,0.153165,32.536,-381.171065,-381.1618,-381.160856,-381.205838,8
7255,CC(C)C(=O)NC=O,5.5235,67.13,-0.2476,-0.0296,0.218,0.140158,31.764,-401.057491,-401.048233,-401.047288,-401.092429,8
7256,CC(C)C(=O)OC=N,1.0442,67.9,-0.2736,-0.0224,0.2512,0.13996,31.636,-401.042912,-401.033693,-401.032748,-401.077627,8
7257,CC(N)C(=O)NC=O,5.2688,63.77,-0.2443,-0.0352,0.2091,0.129509,31.152,-417.100694,-417.091692,-417.090747,-417.134929,8
7258,CC(N)C(=O)OC=N,1.047,64.32,-0.2542,-0.0257,0.2285,0.129173,31.182,-417.086893,-417.077757,-417.076813,-417.121483,8
7259,CC(O)C(=N)NC=O,3.6601,63.56,-0.2501,-0.0239,0.2261,0.13001,30.659,-417.092283,-417.083671,-417.082727,-417.125851,8
7260,CC(O)C(=N)OC=O,1.049,60.44,-0.2741,-0.0398,0.2343,0.116123,30.271,-436.960613,-436.951855,-436.950911,-436.994557,8
7261,CC(O)C(=O)CC=O,1.54,62.67,-0.2653,-0.0571,0.2083,0.126803,31.225,-420.902648,-420.893559,-420.892615,-420.937621,8
7262,CC(O)C(=O)NC=N,1.6336,65.99,-0.267,-0.0293,0.2377,0.129793,30.881,-417.098275,-417.089532,-417.088588,-417.132091,8
7263,CC(O)C(=O)NC=O,4.8792,60.28,-0.2663,-0.0438,0.2226,0.116853,30.069,-436.984796,-436.976096,-436.975152,-437.018762,8
7264,CC(O)C(=O)OC=N,1.4017,60.97,-0.2774,-0.0356,0.2418,0.116447,30.21,-436.967801,-436.958972,-436.958027,-437.001974,8
7265,CN(C)C(=O)CC=O,5.0205,67.53,-0.2459,-0.018,0.2279,0.139318,31.817,-401.033498,-401.023902,-401.022958,-401.069211,8
7266,CN(C)C(=O)NC=N,3.0971,70.93,-0.2416,0.0085,0.2501,0.141873,31.748,-397.220994,-397.211566,-397.210622,-397.255901,8
7267,CN(C)C(=O)NC=O,6.5282,65.45,-0.2459,-0.0062,0.2396,0.129024,30.852,-417.107013,-417.097716,-417.096772,-417.141988,8
7268,CN(C)C(=O)OC=N,2.1682,66.42,-0.253,0.0048,0.2578,0.129258,30.517,-417.097659,-417.088485,-417.087541,-417.13216,8
7269,CC(C)C(C)CC#C,0.7805,84.39,-0.2574,0.056,0.3134,0.1973,37.81,-313.049303,-313.039047,-313.038103,-313.084353,8
7270,CC(C)C(C)CC#N,4.178,79.17,-0.3114,0.0366,0.3481,0.187148,35.664,-329.158683,-329.1488,-329.147855,-329.193562,8
7271,CC(C)C(O)CC#C,1.7579,77.36,-0.2548,0.0503,0.3051,0.173522,36.737,-348.975792,-348.965712,-348.964767,-349.010516,8
7272,CC(C)C(O)CC#N,5.0529,72.31,-0.2844,0.0314,0.3157,0.163406,34.542,-365.084509,-365.074859,-365.073915,-365.118955,8
7273,CC(C)N(C)CC#N,4.2975,76.65,-0.2345,0.0264,0.261,0.175509,34.561,-345.18474,-345.175102,-345.174158,-345.219444,8
7274,CC(CC#N)N(C)C,4.5315,75.61,-0.2177,0.0391,0.2568,0.175482,34.727,-345.188664,-345.178949,-345.178005,-345.223191,8
7275,CC(O)C(C)CC#C,1.5315,77.14,-0.254,0.0579,0.312,0.173638,36.671,-348.978599,-348.96862,-348.967676,-349.013129,8
7276,CC(O)C(C)CC#N,5.3065,72.0,-0.2815,0.0425,0.324,0.163556,34.505,-365.087297,-365.077657,-365.076713,-365.12167,8
7277,CC(O)C(O)CC#C,0.8149,70.09,-0.2494,0.0499,0.2993,0.149857,35.611,-384.903244,-384.893385,-384.892441,-384.937794,8
7278,CC(O)C(O)CC#N,4.5157,65.18,-0.2717,0.0312,0.3028,0.139732,33.403,-401.011905,-401.002488,-401.001544,-401.046174,8
7279,CC(C)C(C)CC=O,2.8603,79.35,-0.2469,-0.018,0.2289,0.197046,36.636,-350.226754,-350.216433,-350.215489,-350.262676,8
7280,CC(C)C(C)NC=O,3.6404,76.07,-0.2481,0.0344,0.2825,0.186946,35.827,-366.303456,-366.293425,-366.292481,-366.33902,8
7281,CC(C)C(C)OC=O,4.008,72.6,-0.2749,0.0105,0.2854,0.174191,34.694,-386.178617,-386.16877,-386.167826,-386.213766,8
7282,CC(C)C(O)CC=O,3.0346,72.24,-0.2483,-0.0168,0.2315,0.17357,35.417,-386.155611,-386.145639,-386.144695,-386.190673,8
7283,CC(O)C(C)CC=O,4.1929,72.28,-0.2448,-0.0154,0.2294,0.173377,35.488,-386.154725,-386.144621,-386.143677,-386.190254,8
7284,CC(O)C(C)NC=O,4.113,69.16,-0.2448,0.0375,0.2823,0.163644,34.424,-402.233279,-402.223609,-402.222665,-402.268075,8
7285,CC(O)C(C)OC=N,3.3825,70.33,-0.2626,0.0186,0.2812,0.163033,34.285,-402.203177,-402.193529,-402.192585,-402.237904,8
7286,CC(O)C(C)OC=O,3.2381,65.57,-0.2766,0.0014,0.2779,0.150775,33.299,-422.106432,-422.096952,-422.096008,-422.141171,8
7287,CC(O)C(O)CC=O,2.949,65.28,-0.2492,-0.0188,0.2304,0.149824,34.34,-422.082301,-422.072482,-422.071538,-422.117361,8
7288,CC(=O)C(O)CC#C,2.4741,66.84,-0.2647,-0.03,0.2347,0.126877,32.268,-383.72723,-383.71817,-383.717226,-383.761402,8
7289,CC(=O)C(O)CC#N,5.1427,62.53,-0.2878,-0.0502,0.2377,0.116236,30.412,-399.831989,-399.823153,-399.822208,-399.866167,8
7290,CC(CC#C)C(C)=O,2.4348,74.17,-0.244,-0.0159,0.2281,0.149884,34.247,-347.799022,-347.789286,-347.788342,-347.834056,8
7291,CC(CC#C)C(N)=O,3.4474,70.56,-0.2457,0.0261,0.2717,0.139621,33.913,-363.871177,-363.861533,-363.860589,-363.906233,8
7292,CC(CC#N)C(C)=O,3.7971,69.06,-0.2613,-0.0301,0.2312,0.139627,32.142,-363.907728,-363.89835,-363.897405,-363.942627,8
7293,CC(CC#N)C(N)=O,4.9191,65.39,-0.2628,0.0112,0.274,0.129429,31.78,-379.980046,-379.970816,-379.969872,-380.014777,8
7294,CC(=O)N(C)CC#C,3.3925,71.91,-0.2432,0.0256,0.2688,0.139334,32.932,-363.855986,-363.846488,-363.845544,-363.890959,8
7295,CN(CC#C)C(=O)N,3.6922,67.94,-0.2395,0.0392,0.2787,0.129134,32.292,-379.918275,-379.909174,-379.90823,-379.952382,8
7296,CC(=O)N(C)CC#N,4.5312,66.88,-0.2629,0.0077,0.2707,0.129051,30.85,-379.962828,-379.953728,-379.952784,-379.997461,8
7297,CN(CC#N)C(=O)N,5.4561,62.91,-0.2586,0.0191,0.2776,0.118729,30.307,-396.025279,-396.016497,-396.015553,-396.059285,8
7298,NC(=O)C(O)CC#C,3.6617,63.1,-0.2644,0.0129,0.2772,0.11713,31.412,-399.802427,-399.793894,-399.79295,-399.835594,8
7299,NC(=O)C(O)CC#N,6.006,58.81,-0.2819,-0.0091,0.2728,0.106286,29.869,-415.904565,-415.89605,-415.895106,-415.938278,8
7300,[NH3+]C(CC#C)C([O-])=O,4.4329,62.71,-0.2585,0.0075,0.2661,0.117886,30.464,-399.799486,-399.791029,-399.790085,-399.832852,8
7301,NC(CC#N)C(N)=O,4.0079,62.06,-0.2547,0.0104,0.2651,0.119309,30.675,-396.028442,-396.01982,-396.018876,-396.06207,8
7302,CC(=O)C(O)CC=O,2.6569,62.84,-0.2514,-0.0404,0.211,0.126561,31.255,-420.904218,-420.894998,-420.894054,-420.939373,8
7303,CC(CC=O)C(C)=O,3.4287,69.66,-0.2509,-0.0251,0.2258,0.149751,32.971,-384.97548,-384.965829,-384.964885,-385.011087,8
7304,CC(CC=O)C(N)=O,4.2308,66.01,-0.2502,-0.0213,0.2289,0.139688,32.523,-401.047006,-401.037583,-401.036639,-401.082437,8
7305,CC(NC=[NH2+])C([O-])=O,7.1748,65.93,-0.239,0.0045,0.2435,0.129601,31.338,-417.106026,-417.097163,-417.096219,-417.139976,8
7306,CC(NC=O)C(C)=O,2.7853,66.16,-0.2515,-0.0311,0.2204,0.139887,31.868,-401.053282,-401.044088,-401.043144,-401.087702,8
7307,CC(NC=O)C(N)=O,2.382,62.36,-0.2411,0.0065,0.2476,0.130439,30.965,-417.126672,-417.118032,-417.117088,-417.159982,8
7308,CC(OC=N)C(C)=O,2.3217,67.65,-0.2524,-0.0246,0.2278,0.138652,32.234,-401.018552,-401.009088,-401.008144,-401.054134,8
7309,CC(OC=N)C(N)=O,1.2589,63.69,-0.2463,0.0092,0.2555,0.129034,31.485,-417.093755,-417.084682,-417.083738,-417.128598,8
7310,CC(OC=O)C(C)=O,1.5583,62.95,-0.2606,-0.0316,0.229,0.126477,31.209,-420.921548,-420.912306,-420.911362,-420.956836,8
7311,CC(OC=O)C(N)=O,6.7774,59.64,-0.2619,-0.0006,0.2612,0.116785,30.617,-436.990372,-436.981576,-436.980632,-437.024518,8
7312,CC(=O)N(C)CC=O,3.959,67.16,-0.2438,-0.0309,0.2129,0.13906,31.858,-401.035471,-401.025972,-401.025028,-401.070871,8
7313,CN(CC=O)C(=O)N,4.2698,63.07,-0.2395,-0.0288,0.2108,0.128749,31.263,-417.098122,-417.08893,-417.087985,-417.133104,8
7314,NC(=O)C(O)CC=O,3.6051,58.96,-0.2489,-0.0259,0.2231,0.116425,30.859,-436.976506,-436.967535,-436.96659,-437.011194,8
7315,CC([NH+]=CN)C([O-])=O,7.1751,65.93,-0.239,0.0045,0.2435,0.129599,31.339,-417.106028,-417.097165,-417.09622,-417.139977,8
7316,CC(=O)N(C)C=NC,2.829,76.15,-0.2409,-0.013,0.2279,0.152044,32.827,-381.15956,-381.150105,-381.149161,-381.193771,8
7317,CN=CN(C)C(=O)N,2.944,71.7,-0.2335,0.0113,0.2448,0.141652,32.341,-397.224191,-397.215026,-397.214082,-397.25795,8
7318,CCN=C(C(=O)C)N,1.974,72.6,-0.2363,-0.049,0.1873,0.151767,33.876,-381.154995,-381.145367,-381.144423,-381.189853,8
7319,CCN=C(C(=O)N)N,1.8597,68.32,-0.2337,-0.0193,0.2144,0.141793,33.241,-397.231362,-397.222097,-397.221153,-397.265572,8
7320,CC(=O)C(=O)CCO,1.4665,61.97,-0.2418,-0.0835,0.1583,0.126386,31.995,-420.90364,-420.894011,-420.893067,-420.939475,8
7321,CCCC(=O)C(=O)C,0.2305,69.21,-0.2382,-0.0805,0.1577,0.149809,33.287,-384.984265,-384.974386,-384.973442,-385.020418,8
7322,CCCC(=O)C(=N)N,1.8056,70.65,-0.247,-0.0497,0.1973,0.152376,33.42,-381.158266,-381.148839,-381.147895,-381.193156,8
7323,CCCC(=O)C(=O)N,1.1662,65.63,-0.2392,-0.0607,0.1785,0.140129,32.522,-401.060421,-401.051064,-401.05012,-401.095378,8
7324,CCNC(=N)C(=O)C,0.4708,71.68,-0.2254,-0.0548,0.1706,0.152016,33.419,-381.154028,-381.14435,-381.143405,-381.189652,8
7325,CCNC(=[NH2+])C([O-])=O,9.0649,64.17,-0.2286,-0.0308,0.1978,0.129965,30.668,-417.108035,-417.099234,-417.09829,-417.142582,8
7326,CCNC(=O)C(=O)C,1.3578,67.31,-0.2386,-0.0596,0.179,0.140065,32.078,-401.059241,-401.049789,-401.04884500000003,-401.094832,8
7327,CCNC(=O)C(=N)N,1.3809,68.38,-0.2376,-0.0168,0.2209,0.142381,32.342,-397.233804,-397.22464,-397.223696,-397.268689,8
7328,CCNC(=O)C(=O)N,0.3577,63.65,-0.2393,-0.0281,0.2112,0.130549,31.149,-417.136716,-417.127817,-417.126873,-417.171225,8
7329,CCOC(=N)C(C)=O,2.9482,67.1,-0.2609,-0.0594,0.2015,0.139661,31.844,-401.031253,-401.021984,-401.02104,-401.066,8
7330,CCOC(=N)C(N)=O,4.0719,63.45,-0.2626,-0.0295,0.2331,0.129749,31.302,-417.105655,-417.096702,-417.095758,-417.139792,8
7331,CCOC(=O)C(=O)C,1.4705,62.58,-0.2504,-0.0687,0.1818,0.127314,31.038,-420.927396,-420.918176,-420.917232,-420.962493,8
7332,CCOC(=O)C(=N)N,1.1185,64.33,-0.245,-0.0326,0.2124,0.129526,31.3,-417.099826,-417.090902,-417.089957,-417.134079,8
7333,CCOC(=O)C(=O)N,1.8293,59.38,-0.2486,-0.0426,0.2059,0.117284,30.463,-437.003342,-436.994438,-436.993494,-437.037837,8
7334,C[NH2+]CC(=O)C([O-])=O,12.9178,61.67,-0.1976,-0.0208,0.1768,0.117031,28.7,-436.91929,-436.910797,-436.909853,-436.953531,8
7335,CC(=O)C(=O)COC,0.9346,63.18,-0.2422,-0.0847,0.1576,0.125907,31.5,-420.890457,-420.880865,-420.879921,-420.926116,8
7336,COCC(=O)C(=N)N,2.196,64.47,-0.2485,-0.0529,0.1956,0.128448,31.699,-417.06506,-417.055886,-417.054942,-417.099472,8
7337,COCC(=O)C(=O)N,0.6168,59.59,-0.2433,-0.0645,0.1788,0.116251,30.724,-436.966795,-436.957737,-436.956793,-437.001235,8
7338,C(CO)C(=O)C(=N)N,1.8377,62.97,-0.2416,-0.0599,0.1817,0.129211,32.199,-417.075493,-417.066334,-417.06539,-417.109859,8
7339,C(CO)C(=O)C(=O)N,2.3817,58.4,-0.2427,-0.0642,0.1784,0.116681,31.246,-436.979656,-436.970537,-436.969593,-437.014333,8
7340,CC(C)C(=O)CCO,1.1386,71.67,-0.241,-0.0101,0.2309,0.173948,35.487,-386.162882,-386.152635,-386.151691,-386.198964,8
7341,CC(O)C(=O)CCO,2.2393,64.84,-0.2632,-0.0269,0.2363,0.150718,33.707,-422.0914,-422.081713,-422.080769,-422.126692,8
7342,CCCC(=O)C(C)C,2.3853,78.99,-0.237,-0.0064,0.2306,0.197304,36.771,-350.242871,-350.232375,-350.231431,-350.27942,8
7343,CCCC(=O)C(C)O,2.9139,72.07,-0.26,-0.0233,0.2367,0.174189,34.947,-386.171549,-386.161665,-386.160721,-386.206972,8
7344,CCCC(=O)N(C)C,3.2945,77.54,-0.2333,0.0365,0.2697,0.186768,35.561,-366.300969,-366.290574,-366.289629,-366.33711,8
7345,CCNC(=O)C(C)C,3.3214,76.77,-0.2387,0.0383,0.2771,0.187116,35.962,-366.312856,-366.30257,-366.301626,-366.349775,8
7346,CCNC(=O)C(C)O,4.2154,69.28,-0.2538,0.0226,0.2764,0.163857,34.202,-402.241402,-402.231653,-402.230709,-402.277544,8
7347,CCNC(=O)N(C)C,3.6048,74.45,-0.2252,0.0674,0.2925,0.175752,35.086,-382.35941,-382.34908,-382.348136,-382.39547,8
7348,CCOC(=N)C(C)C,1.2476,76.61,-0.2565,0.0364,0.2929,0.186987,35.508,-366.287279,-366.277329,-366.276385,-366.322431,8
7349,CCOC(=N)C(C)O,1.8674,69.41,-0.2595,0.0334,0.2929,0.163541,34.218,-402.213282,-402.203618,-402.202674,-402.248108,8
7350,CCOC(=O)C(C)C,1.859,72.4,-0.2618,0.0196,0.2814,0.174457,34.724,-386.192824,-386.182764,-386.181819,-386.22903,8
7351,CCOC(=O)C(C)N,1.9885,68.85,-0.2427,0.0159,0.2586,0.163748,34.245,-402.237276,-402.227312,-402.226368,-402.273203,8
7352,CCOC(=O)C(C)O,3.0755,65.41,-0.2649,0.0053,0.2702,0.151179,33.157,-422.11963,-422.110062,-422.109118,-422.154861,8
7353,CCOC(=O)N(C)C,2.3149,70.64,-0.2343,0.0652,0.2995,0.163416,33.718,-402.245041,-402.2349,-402.233956,-402.281248,8
7354,CN(C)C(=O)CCO,2.1081,70.16,-0.2356,0.0335,0.2691,0.163462,34.267,-402.22168,-402.21154,-402.210596,-402.257463,8
7355,CC(C)C(=O)COC,3.4249,72.97,-0.2402,-0.0094,0.2308,0.17342,34.936,-386.149151,-386.138963,-386.138019,-386.185521,8
7356,COCC(=O)C(C)O,3.7066,65.51,-0.2617,-0.029,0.2327,0.150397,33.307,-422.080484,-422.070859,-422.069915,-422.115399,8
7357,CN(C)C(=O)COC,4.3306,71.25,-0.2351,0.0346,0.2697,0.162636,33.824,-402.205786,-402.195551,-402.194607,-402.242609,8
7358,CC(=O)C(O)CCO,2.1585,65.18,-0.2659,-0.0268,0.239,0.150592,33.767,-422.091726,-422.081981,-422.081037,-422.126905,8
7359,CC(CC[NH3+])C([O-])=O,6.5112,67.96,-0.239,0.0367,0.2756,0.165886,32.388,-402.241811,-402.232954,-402.23201,-402.275447,8
7360,CC(CCO)C(C)=O,3.7203,71.8,-0.2392,-0.0092,0.23,0.17367,35.613,-386.159855,-386.149455,-386.14851,-386.196457,8
7361,CC(CCO)C(N)=O,2.3657,68.23,-0.2427,0.0333,0.2761,0.163639,35.215,-402.233111,-402.222852,-402.221908,-402.269722,8
7362,CCCC(C)C(C)=O,2.5564,79.02,-0.2371,-0.0072,0.2299,0.1971,36.895,-350.240559,-350.229949,-350.229005,-350.277199,8
7363,CCCC(C)C(N)=O,3.4046,75.58,-0.2393,0.038,0.2772,0.186868,36.55,-366.31302,-366.302455,-366.301511,-366.349867,8
7364,CCCC([NH3+])C([O-])=O,5.1331,67.81,-0.249,0.0192,0.2682,0.16516,33.101,-402.242373,-402.233101,-402.232157,-402.27697,8
7365,CCCC(O)C(C)=O,2.8015,72.47,-0.2637,-0.0252,0.2386,0.174072,35.006,-386.171632,-386.161702,-386.160757,-386.206916,8
7366,CCCC(O)C(N)=O,3.9367,68.64,-0.2584,0.0197,0.2781,0.163848,34.675,-402.243536,-402.233777,-402.232832,-402.278541,8
7367,CCCN(C)C(=O)C,3.4256,76.6,-0.2305,0.037,0.2676,0.186961,35.517,-366.302441,-366.292192,-366.291248,-366.338243,8
7368,CCCN(C)C(=O)N,3.5231,72.71,-0.2273,0.0633,0.2906,0.176609,34.906,-382.365082,-382.355146,-382.354202,-382.400395,8
7369,CC[NH2+]C(C)C([O-])=O,5.1717,68.28,-0.2454,0.0228,0.2681,0.164747,32.881,-402.237971,-402.228696,-402.227752,-402.27253,8
7370,CCOC(C)C(C)=O,2.8073,72.5,-0.2402,-0.0113,0.2289,0.173001,35.335,-386.161489,-386.151253,-386.150308,-386.197689,8
7371,CCOC(C)C(N)=O,3.4957,68.91,-0.2381,0.0361,0.2742,0.163243,34.7,-402.236691,-402.226778,-402.225834,-402.272217,8
7372,CC(=O)N(C)CCO,5.1641,69.29,-0.2411,0.016,0.2571,0.164153,33.385,-402.227647,-402.218123,-402.217179,-402.262565,8
7373,CN(CCO)C(=O)N,5.6418,65.59,-0.2361,0.0443,0.2804,0.153835,32.732,-418.291261,-418.282083,-418.281139,-418.325605,8
7374,C[NH2+]CC(C)C([O-])=O,15.2714,72.95,-0.1663,-0.0183,0.1479,0.16451,33.398,-402.163264,-402.153604,-402.15266,-402.198749,8
7375,C[NH2+]CC(N)C([O-])=O,2.3418,66.76,-0.2102,0.0318,0.242,0.146733,39.517,-418.285103,-418.271591,-418.270647,-418.331811,8
7376,C[NH2+]CC(O)C([O-])=O,4.4349,59.93,-0.2504,0.015,0.2654,0.142583,30.431,-438.161526,-438.153044,-438.152099,-438.195028,8
7377,COCC(C)C(C)=O,1.6588,72.5,-0.2409,-0.0113,0.2296,0.173424,35.09,-386.155318,-386.144983,-386.144039,-386.191474,8
7378,COCC(C)C(N)=O,2.7782,69.09,-0.2419,0.0325,0.2745,0.163215,34.707,-402.227512,-402.217285,-402.21634,-402.263978,8
7379,COCC([NH3+])C([O-])=O,4.6708,61.41,-0.2533,0.0192,0.2725,0.141806,31.067,-438.156489,-438.147572,-438.146628,-438.190649,8
7380,COCC(O)C(C)=O,2.8389,65.56,-0.262,-0.0238,0.2382,0.150539,33.132,-422.084537,-422.07494,-422.073996,-422.119492,8
7381,COCC(O)C(N)=O,4.2292,61.74,-0.2581,0.0228,0.281,0.140996,32.139,-438.160511,-438.151487,-438.150543,-438.194463,8
7382,NC(=O)C(O)CCO,3.1249,61.31,-0.2561,0.0159,0.272,0.140515,33.399,-438.163888,-438.154366,-438.153422,-438.198736,8
7383,[NH3+]C(CCO)C([O-])=O,4.6286,60.5,-0.246,0.0236,0.2696,0.142687,31.076,-438.165719,-438.157151,-438.156207,-438.199233,8
7384,[NH3+]CCC(O)C([O-])=O,6.5412,60.79,-0.2486,0.0259,0.2745,0.142808,30.523,-438.171662,-438.163282,-438.162338,-438.205085,8
7385,CC(C)C(C)CCO,1.3,81.97,-0.2611,0.08,0.3412,0.221216,39.116,-351.410348,-351.399454,-351.39851,-351.446746,8
7386,CC(C)C(O)CCO,0.3515,74.86,-0.2572,0.0715,0.3287,0.197737,37.872,-387.340943,-387.330408,-387.329464,-387.376439,8
7387,CC(O)C(C)CCO,2.7117,74.84,-0.2603,0.0734,0.3337,0.197668,37.894,-387.338921,-387.328356,-387.327412,-387.374637,8
7388,CC(O)C(O)CCO,1.352,67.72,-0.2508,0.0686,0.3194,0.173956,36.808,-423.267491,-423.257134,-423.25619,-423.302842,8
7389,CCCC(C)C(C)C,0.0034,89.16,-0.2941,0.0839,0.378,0.244627,40.338,-315.49024,-315.479198,-315.478254,-315.526677,8
7390,CCCC(C)C(C)O,1.451,81.83,-0.2586,0.0708,0.3294,0.221021,39.233,-351.418901,-351.408047,-351.407103,-351.454864,8
7391,CCCC(O)C(C)C,1.3839,81.91,-0.2595,0.0685,0.328,0.220961,39.25,-351.420789,-351.40996,-351.409015,-351.456465,8
7392,CCCC(O)C(C)O,2.267,75.12,-0.2561,0.0626,0.3187,0.197928,37.569,-387.350508,-387.340163,-387.339219,-387.385616,8
7393,CCOC(C)C(C)C,0.8998,82.72,-0.2455,0.0845,0.33,0.220442,38.894,-351.415955,-351.40513,-351.404186,-351.452005,8
7394,CCOC(C)C(C)O,1.8295,75.51,-0.2481,0.0756,0.3237,0.196855,37.765,-387.342512,-387.3319,-387.330955,-387.378362,8
7395,COCC(C)C(C)C,1.003,82.78,-0.25,0.0841,0.334,0.221019,38.52,-351.405563,-351.394802,-351.393858,-351.441485,8
7396,COCC(C)C(C)O,0.5002,75.34,-0.2482,0.0715,0.3197,0.197318,37.429,-387.334166,-387.323606,-387.322661,-387.369724,8
7397,COCC(O)C(C)C,1.8445,75.11,-0.2573,0.0677,0.325,0.197351,37.384,-387.332855,-387.322303,-387.321359,-387.368634,8
7398,COCC(O)C(C)O,1.9513,68.21,-0.2511,0.0629,0.314,0.17425,35.816,-423.263402,-423.253288,-423.252344,-423.298434,8
7399,CC(=O)C(=O)C(=O)C,1.685,59.27,-0.2403,-0.0977,0.1426,0.102075,30.445,-419.716513,-419.707206,-419.706262,-419.75184,8
7400,CC(=O)C(=O)C(=N)N,4.2108,60.7,-0.2373,-0.0685,0.1688,0.10439,30.775,-415.890828,-415.881829,-415.880885,-415.925151,8
7401,CC(=O)C(=O)C(=O)N,3.2894,55.61,-0.2404,-0.0835,0.1569,0.092216,29.751,-435.790794,-435.781909,-435.780965,-435.825461,8
7402,C(=O)(C(=N)N)C(=N)N,4.2315,62.68,-0.2355,-0.0755,0.16,0.107223,30.119,-412.06154,-412.053248,-412.052303,-412.094875,8
7403,C(=O)(C(=N)N)C(=O)N,2.5307,57.56,-0.2437,-0.0895,0.1542,0.095362,29.019,-431.963077,-431.955071,-431.954127,-431.996125,8
7404,C(=O)(C(=O)N)C(=O)N,3.808,52.45,-0.2414,-0.0894,0.152,0.082571,28.932,-451.862667,-451.85431,-451.853366,-451.896351,8
7405,CC(=O)C(C(=O)C)O,4.4902,62.39,-0.2473,-0.0454,0.2019,0.12593,32.264,-420.91073,-420.901293,-420.900349,-420.945721,8
7406,CC(=O)C(O)C(N)=O,0.8927,58.7,-0.2515,-0.0349,0.2166,0.116994,30.763,-436.995806,-436.987258,-436.986314,-437.029095,8
7407,CC(C(=O)C)C(=O)C,3.835,68.3,-0.2447,-0.0283,0.2164,0.149285,33.945,-384.987152,-384.977202,-384.976257,-385.022785,8
7408,CC(C(C)=O)C(N)=O,2.3927,65.51,-0.2422,-0.0313,0.2109,0.140179,32.627,-401.063255,-401.054011,-401.053067,-401.097708,8
7409,CC(C(N)=[NH2+])C([O-])=O,0.4099,65.03,-0.1856,0.0459,0.2315,0.127558,34.229,-417.121047,-417.110588,-417.109644,-417.159144,8
7410,CC(C(=O)N)C(=O)N,3.08,61.76,-0.2401,0.0085,0.2486,0.130093,32.182,-417.13688,-417.127831,-417.126887,-417.171041,8
7411,CC(=N)N(C)C(=O)C,1.3599,71.89,-0.2454,-0.0062,0.2392,0.152746,32.57,-381.162186,-381.152993,-381.152049,-381.197605,8
7412,CC(=N)N(C)C(=O)N,3.7446,67.46,-0.2402,0.0062,0.2464,0.142117,31.845,-397.234716,-397.225907,-397.224963,-397.268451,8
7413,CC(=O)N(C)C(=O)C,5.7983,66.67,-0.234,-0.0165,0.2175,0.139329,32.315,-401.050038,-401.040709,-401.039764,-401.084745,8
7414,CC(=O)N(C)C(=O)N,2.2489,62.85,-0.264,-0.0083,0.2557,0.129726,31.147,-417.138616,-417.129872,-417.128928,-417.17218,8
7415,CN(C(=O)N)C(=O)N,6.4022,59.17,-0.2435,0.0181,0.2617,0.118729,31.192,-433.180772,-433.172012,-433.171068,-433.214782,8
7416,NC(=[NH2+])C(O)C([O-])=O,1.4697,55.88,-0.1872,0.0372,0.2245,0.104369,32.819,-453.04302,-453.033109,-453.032164,-453.079452,8
7417,C(C(=O)N)(C(=O)N)O,5.8214,54.98,-0.2545,-0.0069,0.2476,0.10675,30.242,-453.055468,-453.04719,-453.046246,-453.088434,8
7418,NC(C(N)=[NH2+])C([O-])=O,0.7468,59.52,-0.184,0.0477,0.2317,0.116984,33.571,-433.166605,-433.156444,-433.1555,-433.203727,8
7419,C(C(=O)N)(C(=O)N)N,5.2841,58.31,-0.2369,-0.0036,0.2334,0.119692,31.244,-433.17706,-433.168564,-433.16762,-433.210046,8
7420,NC(=O)C([NH3+])C([O-])=O,2.4019,54.24,-0.2668,-0.0063,0.2605,0.108264,28.32,-453.070322,-453.062631,-453.061687,-453.102617,8
7421,CC(C)C(=O)C(=O)C,0.3503,68.64,-0.2367,-0.0812,0.1555,0.149838,33.816,-384.983963,-384.974128,-384.973184,-385.019307,8
7422,CC(C)C(=O)C(=N)N,1.8839,70.25,-0.2469,-0.0511,0.1957,0.152449,33.893,-381.158056,-381.148673,-381.147728,-381.192191,8
7423,CC(C)C(=O)C(=O)N,1.126,65.19,-0.2382,-0.0623,0.1759,0.140188,33.016,-401.060419,-401.051109,-401.050164,-401.094578,8
7424,CC(O)C(=O)C(C)=O,1.9257,62.11,-0.2553,-0.0964,0.1589,0.12644,32.257,-420.910014,-420.900654,-420.89971,-420.944734,8
7425,CC(O)C(=O)C(N)=N,3.7887,63.49,-0.2576,-0.066,0.1917,0.129006,32.445,-417.084539,-417.075598,-417.074654,-417.118042,8
7426,CC(O)C(=O)C(N)=O,2.921,58.64,-0.2561,-0.0779,0.1782,0.11674,31.524,-436.986125,-436.977253,-436.976309,-437.019744,8
7427,CC(=O)C(=N)N(C)C,3.3427,71.28,-0.2291,-0.0368,0.1923,0.151196,33.522,-381.133948,-381.124062,-381.123118,-381.169536,8
7428,CN(C)C(=[NH2+])C([O-])=O,8.7929,64.41,-0.2235,-0.0305,0.1931,0.129275,31.156,-417.091698,-417.082822,-417.081878,-417.125473,8
7429,CC(=O)C(=O)N(C)C,2.4082,67.61,-0.2349,-0.0496,0.1853,0.139132,32.615,-401.042072,-401.032283,-401.031339,-401.077598,8
7430,CN(C)C(=O)C(=N)N,0.9904,69.08,-0.2373,-0.0194,0.2179,0.141879,32.324,-397.213709,-397.204487,-397.203543,-397.248208,8
7431,CN(C)C(=O)C(=O)N,0.7723,64.33,-0.236,-0.031,0.205,0.129667,31.539,-417.119409,-417.110231,-417.109287,-417.154422,8
7432,CC(C)C(=O)C(C)C,2.4684,78.32,-0.2347,-0.0083,0.2264,0.197241,37.32,-350.242277,-350.231787,-350.230843,-350.278018,8
7433,CC(C)C(=O)C(C)O,2.8836,71.43,-0.2593,-0.0261,0.2332,0.174227,35.453,-386.170764,-386.160897,-386.159952,-386.205699,8
7434,CC(C)C(=O)N(C)C,3.3552,76.85,-0.2338,0.0347,0.2685,0.186653,36.093,-366.299438,-366.289066,-366.288122,-366.334952,8
7435,CC(O)C(=O)C(C)O,1.8872,64.67,-0.274,-0.0396,0.2344,0.150642,33.995,-422.097518,-422.088067,-422.087123,-422.132013,8
7436,CC(O)C(=O)N(C)C,4.2641,69.57,-0.2472,0.0212,0.2684,0.163598,34.266,-402.229484,-402.219766,-402.218822,-402.26388,8
7437,CN(C)C(=O)N(C)C,3.1528,73.76,-0.226,0.0507,0.2767,0.175597,34.932,-382.344178,-382.334012,-382.333068,-382.37911,8
7438,CC(C)C(C)C(C)=O,2.4198,78.29,-0.2379,-0.0082,0.2298,0.196849,37.449,-350.240916,-350.23047,-350.229526,-350.27635,8
7439,CC(C)C(C)C(N)=O,3.259,74.84,-0.2402,0.0368,0.277,0.186609,37.09,-366.313498,-366.303106,-366.302161,-366.349016,8
7440,CC(C)C([NH3+])C([O-])=O,4.9144,66.96,-0.2498,0.0168,0.2666,0.165007,33.597,-402.242612,-402.23347,-402.232526,-402.27633,8
7441,CC(C)C(O)C(C)=O,2.782,71.3,-0.2637,-0.0257,0.238,0.173794,35.538,-386.172513,-386.162665,-386.161721,-386.206943,8
7442,CC(C)C(O)C(N)=O,3.9439,67.59,-0.2587,0.0187,0.2775,0.163472,35.238,-402.244731,-402.234984,-402.23404,-402.279118,8
7443,CC(C)N(C)C(=O)C,3.4304,76.07,-0.2311,0.0371,0.2682,0.18635,36.247,-366.302986,-366.292738,-366.291793,-366.338405,8
7444,CC(C)N(C)C(=O)N,3.5447,72.24,-0.2276,0.0624,0.29,0.176126,35.587,-382.36611,-382.356248,-382.355304,-382.400801,8
7445,CC([NH+](C)C)C([O-])=O,4.8614,67.53,-0.2395,0.0177,0.2572,0.164061,33.31,-402.227148,-402.217935,-402.216991,-402.260792,8
7446,CC([NH3+])C(C)C([O-])=O,6.2585,67.71,-0.2459,0.0307,0.2766,0.165218,33.1,-402.245192,-402.236305,-402.235361,-402.27857,8
7447,CC([NH3+])C(N)C([O-])=O,5.2681,64.19,-0.2417,0.0266,0.2682,0.154248,32.736,-418.291638,-418.282659,-418.281715,-418.325241,8
7448,CC([NH3+])C(O)C([O-])=O,5.2593,60.91,-0.2675,0.0164,0.2839,0.141865,31.325,-438.177357,-438.168966,-438.168022,-438.210057,8
7449,CC(O)C(C)C(C)=O,3.441,71.13,-0.2493,-0.0249,0.2244,0.174176,35.434,-386.172405,-386.162618,-386.161674,-386.206727,8
7450,CC(O)C(C)C(N)=O,4.7038,67.75,-0.2492,0.0192,0.2684,0.164041,34.928,-402.246172,-402.236576,-402.235631,-402.280328,8
7451,CC(O)C([NH3+])C([O-])=O,4.8734,60.45,-0.254,0.0024,0.2565,0.141972,31.523,-438.173946,-438.165424,-438.16448,-438.207001,8
7452,CC(O)C(O)C(C)=O,2.5963,65.03,-0.2564,-0.0246,0.2318,0.150393,34.221,-422.098686,-422.089205,-422.088261,-422.132881,8
7453,CC(O)C(O)C(N)=O,4.1256,61.24,-0.2575,0.0245,0.2821,0.140667,33.263,-438.175106,-438.16611,-438.165166,-438.208541,8
7454,CC(C)C(C)C(C)C,0.0829,88.16,-0.2924,0.0763,0.3687,0.244372,40.965,-315.48839,-315.47737,-315.476426,-315.524083,8
7455,CC(C)C(C)C(C)O,1.3565,81.2,-0.2596,0.0707,0.3303,0.220955,39.703,-351.416435,-351.405763,-351.404819,-351.451631,8
7456,CC(C)C(C(C)C)O,1.477,81.16,-0.2591,0.067,0.3261,0.220836,39.778,-351.419634,-351.408941,-351.407996,-351.454454,8
7457,CC(C)C(O)C(C)O,2.2745,74.45,-0.2551,0.0619,0.3169,0.197571,38.198,-387.349822,-387.339471,-387.338527,-387.384699,8
7458,CC(O)C(C)C(C)O,2.75,74.15,-0.254,0.067,0.321,0.197382,38.524,-387.345366,-387.334973,-387.334029,-387.380038,8
7459,CC(O)C(O)C(C)O,1.6233,67.29,-0.2436,0.0623,0.3058,0.174084,37.011,-423.277382,-423.267318,-423.266374,-423.311685,8
7460,CC#CC1(CCC1)C,0.1533,84.54,-0.2362,0.0592,0.2954,0.175662,33.598,-311.843876,-311.834522,-311.833578,-311.87918,8
7461,CC#CC1(C)CCO1,1.7536,77.08,-0.2417,0.0371,0.2788,0.151486,32.018,-347.767088,-347.757837,-347.756893,-347.802733,8
7462,CC#CC1(COC1)C,2.0287,76.86,-0.2469,0.0489,0.2958,0.151823,31.784,-347.762146,-347.752932,-347.751987,-347.798246,8
7463,CC#CC1(CCC1)O,1.7995,76.9,-0.2413,0.0393,0.2806,0.151876,32.482,-347.77033,-347.761184,-347.76024,-347.805549,8
7464,CC#CC1(COC1)O,3.1517,69.74,-0.2472,0.0283,0.2754,0.127927,30.724,-383.686368,-383.677324,-383.67638,-383.722037,8
7465,CC1(CCC1)CC#C,0.6064,80.12,-0.2591,0.0513,0.3104,0.175565,33.423,-311.832791,-311.824056,-311.823112,-311.865675,8
7466,CC1(CC#C)CCO1,2.0205,73.22,-0.2419,0.0478,0.2897,0.151436,31.874,-347.758524,-347.749859,-347.748915,-347.791976,8
7467,CC1(COC1)CC#C,1.5909,72.7,-0.2473,0.0437,0.291,0.151844,31.533,-347.751443,-347.742859,-347.741915,-347.784641,8
7468,CC1(CCC1)CC#N,3.9637,74.99,-0.3034,0.0314,0.3349,0.165375,31.296,-327.941853,-327.933488,-327.932544,-327.974601,8
7469,CC1(CC#N)CCO1,5.2603,68.14,-0.2611,0.0274,0.2885,0.141261,29.748,-363.866899,-363.858614,-363.85767,-363.900159,8
7470,CC1(COC1)CC#N,3.2311,67.7,-0.2617,0.023,0.2847,0.141643,29.436,-363.859326,-363.851131,-363.850186,-363.892285,8
7471,C1C(CO1)(CC#N)N,2.8782,64.37,-0.2609,0.017,0.2778,0.130679,29.034,-379.904078,-379.895991,-379.895046,-379.936931,8
7472,C#CCC1(CCC1)O,1.1134,73.19,-0.253,0.0405,0.2934,0.152145,32.006,-347.763597,-347.755256,-347.754312,-347.796106,8
7473,C#CCC1(COC1)O,2.0247,65.91,-0.2502,0.0318,0.282,0.128398,30.129,-383.680071,-383.671911,-383.670967,-383.712749,8
7474,C1CC(C1)(CC#N)O,3.1996,68.05,-0.2746,0.0217,0.2963,0.141779,30.022,-363.871265,-363.863233,-363.862289,-363.903714,8
7475,C1C(CO1)(CC#N)O,1.9057,60.91,-0.2656,0.0115,0.2771,0.118003,28.174,-399.786358,-399.778515,-399.777571,-399.81892,8
7476,CC1(CCC1)CC=O,2.8207,75.2,-0.2443,-0.0198,0.2245,0.175492,32.212,-349.008859,-349.000083,-348.999138,-349.042635,8
7477,CC1(CC=O)CCO1,3.5282,68.13,-0.2425,-0.0212,0.2213,0.151418,30.71,-384.936607,-384.927917,-384.926973,-384.970699,8
7478,CC1(COC1)CC=O,1.3896,67.93,-0.2493,-0.0283,0.221,0.151641,30.418,-384.926845,-384.918197,-384.917253,-384.960886,8
7479,CC1(CCC1)NC=O,3.5458,71.86,-0.2442,0.0322,0.2764,0.16519,31.542,-365.084672,-365.076206,-365.075261,-365.117523,8
7480,CC1(CCC1)OC=O,4.2807,68.71,-0.2684,0.0092,0.2776,0.152424,30.427,-384.959507,-384.951237,-384.950293,-384.992211,8
7481,CC1(COC1)NC=O,3.5137,64.57,-0.2536,0.0206,0.2742,0.141297,29.75,-401.001943,-400.993569,-400.992625,-401.035241,8
7482,CC1(COC1)OC=N,2.8675,66.46,-0.2599,0.0146,0.2745,0.14081,29.587,-400.971614,-400.963342,-400.962398,-401.004711,8
7483,CC1(COC1)OC=O,3.0137,61.57,-0.2676,-0.0036,0.2641,0.128559,28.607,-420.874261,-420.866173,-420.865229,-420.907098,8
7484,C1CC(C1)(CC=O)O,3.0016,67.84,-0.2423,-0.0196,0.2228,0.152023,30.992,-384.938816,-384.930366,-384.929421,-384.972292,8
7485,C1C(CO1)(CC=O)O,2.7282,60.85,-0.2499,-0.0293,0.2206,0.128207,29.118,-420.85495,-420.846709,-420.845764,-420.888375,8
7486,CC1(CCC1)CCO,1.3516,77.98,-0.2613,0.0781,0.3394,0.199556,34.693,-350.193896,-350.184588,-350.183644,-350.227834,8
7487,CC1(CCO)CCO1,2.2258,70.63,-0.2434,0.0745,0.318,0.175765,33.101,-386.122417,-386.11327,-386.112326,-386.156596,8
7488,CC1(COC1)CCO,2.5257,70.67,-0.2438,0.0703,0.3141,0.175772,32.824,-386.112871,-386.103644,-386.102699,-386.147768,8
7489,CCCC1(CCC1)C,0.0599,85.24,-0.2771,0.0801,0.3572,0.222949,35.958,-314.27407,-314.264552,-314.263608,-314.308139,8
7490,CCCC1(C)CCO1,1.5055,78.21,-0.2392,0.0799,0.319,0.199055,34.369,-350.202387,-350.192991,-350.192047,-350.236799,8
7491,CCCC1(COC1)C,1.9733,77.85,-0.2417,0.0729,0.3147,0.199239,34.083,-350.193282,-350.183841,-350.182897,-350.228404,8
7492,CCCC1(CCC1)O,1.4179,78.14,-0.2511,0.074,0.3251,0.199247,34.917,-350.203784,-350.194479,-350.193535,-350.237647,8
7493,CCCC1(COC1)O,0.7855,71.02,-0.2511,0.0609,0.3121,0.175616,32.936,-386.121956,-386.112954,-386.11201,-386.155716,8
7494,CCOC1(CCC1)C,0.9574,78.78,-0.2406,0.0847,0.3253,0.198808,34.549,-350.198443,-350.189173,-350.188229,-350.232414,8
7495,CCOC1(COC1)C,2.1833,71.45,-0.2449,0.0719,0.3168,0.174967,32.753,-386.115358,-386.10622,-386.105276,-386.149614,8
7496,CC1(CCC1)COC,0.9499,78.92,-0.2516,0.0812,0.3328,0.199128,34.215,-350.18965,-350.18036,-350.179416,-350.223519,8
7497,COCC1(C)CCO1,1.3231,71.6,-0.243,0.0777,0.3208,0.175193,32.632,-386.11591,-386.106727,-386.105783,-386.150145,8
7498,CC1(COC1)COC,2.0683,71.59,-0.2433,0.0769,0.3202,0.175463,32.343,-386.108489,-386.099345,-386.098401,-386.142701,8
7499,COCC1(CCC1)O,2.0876,71.82,-0.2494,0.0785,0.3279,0.176037,32.69,-386.120743,-386.111931,-386.110987,-386.15409,8
7500,COCC1(COC1)O,3.0335,64.59,-0.2461,0.0681,0.3142,0.152263,30.855,-422.037578,-422.028927,-422.027983,-422.071145,8
7501,C1CC(C1)(CCO)O,2.0491,70.95,-0.2553,0.0668,0.3221,0.175744,33.683,-386.122707,-386.113582,-386.112638,-386.156493,8
7502,C1C(CO1)(CCO)O,1.94,63.79,-0.2528,0.0584,0.3112,0.152082,31.707,-422.04162,-422.032775,-422.031831,-422.075428,8
7503,CC#CC1(C)CC1C,0.1306,85.32,-0.2233,0.0621,0.2855,0.174431,35.252,-311.84664,-311.83669,-311.835746,-311.88239,8
7504,CC#CC1(C)CC1O,1.8173,78.06,-0.2347,0.046,0.2807,0.150735,34.08,-347.76935,-347.759688,-347.758744,-347.804172,8
7505,CC#CC1(C)CN1C,1.4471,82.21,-0.2172,0.0464,0.2636,0.162647,34.293,-327.879647,-327.869895,-327.868951,-327.914894,8
7506,CC#CC1(C)NC1C,1.3928,81.74,-0.2296,0.0521,0.2816,0.163065,34.379,-327.888327,-327.878571,-327.877627,-327.923519,8
7507,CC#CC1(C)OC1C,2.0105,77.9,-0.2419,0.0363,0.2782,0.150186,33.739,-347.774016,-347.764336,-347.763391,-347.809142,8
7508,CC#CC1(O)CC1C,1.5625,78.09,-0.226,0.0426,0.2686,0.150732,34.026,-347.768915,-347.759288,-347.758344,-347.804529,8
7509,CC#CC1(O)CC1O,1.9361,70.87,-0.2282,0.0367,0.2649,0.126904,32.901,-383.690291,-383.680835,-383.679891,-383.725631,8
7510,CC1(CC#C)CC1O,1.4502,73.53,-0.2549,0.0522,0.3071,0.15088,33.808,-347.754549,-347.745491,-347.744547,-347.787827,8
7511,CC1(CC#N)CC1O,4.156,68.57,-0.2708,0.0326,0.3035,0.140674,31.679,-363.863447,-363.854763,-363.853819,-363.896567,8
7512,CC1CC1(C)CC#C,0.7324,81.04,-0.2571,0.053,0.3101,0.174424,35.082,-311.832021,-311.822625,-311.82168,-311.865647,8
7513,CC1CC1(C)CC#N,4.1128,75.93,-0.2817,0.0336,0.3152,0.164265,32.941,-327.941205,-327.932187,-327.931243,-327.974667,8
7514,CC1CC1(O)CC#C,0.9472,74.1,-0.2484,0.0435,0.2919,0.150873,33.713,-347.759513,-347.750495,-347.74955,-347.792781,8
7515,CC1CC1(O)CC#N,3.2135,69.03,-0.2714,0.0254,0.2968,0.140545,31.69,-363.867718,-363.859029,-363.858085,-363.900884,8
7516,CC1NC1(C)CC#C,1.4746,77.64,-0.2422,0.0446,0.2868,0.162971,34.288,-327.87678,-327.867498,-327.866554,-327.910443,8
7517,CC1NC1(C)CC#N,4.2978,72.63,-0.2575,0.0242,0.2817,0.152678,32.219,-343.984797,-343.97588,-343.974936,-344.018284,8
7518,CC1OC1(C)CC#C,2.0368,74.03,-0.2541,0.0498,0.3039,0.150067,33.68,-347.761991,-347.752725,-347.751781,-347.795742,8
7519,CC1OC1(C)CC#N,5.0124,69.0,-0.2775,0.0291,0.3066,0.139813,31.576,-363.870074,-363.861176,-363.860232,-363.903684,8
7520,CN1CC1(C)CC#C,1.4204,77.46,-0.2249,0.0545,0.2794,0.162564,34.159,-327.865688,-327.856465,-327.855521,-327.899225,8
7521,CN1CC1(C)CC#N,4.3186,72.47,-0.2401,0.0346,0.2747,0.152335,32.056,-343.974868,-343.965999,-343.965055,-344.008294,8
7522,NC1(CC#N)CC1O,1.7196,65.09,-0.2435,0.0234,0.267,0.130246,30.631,-379.911678,-379.903419,-379.902475,-379.944391,8
7523,OC1CC1(O)CC#C,2.1095,66.26,-0.2399,0.0396,0.2795,0.127319,32.39,-383.681333,-383.672671,-383.671726,-383.71429,8
7524,OC1CC1(O)CC#N,1.4792,61.41,-0.2549,0.0206,0.2755,0.117062,30.265,-399.788977,-399.780705,-399.779761,-399.821747,8
7525,CC1(CC1O)NC=O,2.5028,65.72,-0.2338,0.0251,0.259,0.140548,31.959,-401.003111,-400.994379,-400.993435,-401.036172,8
7526,CC1(CC1O)OC=N,3.4742,67.07,-0.2561,0.0232,0.2793,0.139811,31.806,-400.97486,-400.966126,-400.965182,-401.008032,8
7527,CC1(CC1O)OC=O,4.4062,62.16,-0.267,0.0047,0.2717,0.127486,30.861,-420.877804,-420.869222,-420.868278,-420.9108,8
7528,CC1(CC=O)CC1O,3.5927,68.82,-0.2441,-0.0205,0.2236,0.15063,32.691,-384.932226,-384.923104,-384.92216,-384.966307,8
7529,CC1CC1(C)CC=O,2.8696,76.09,-0.242,-0.0193,0.2227,0.174254,33.932,-349.009631,-349.000195,-348.999251,-349.044059,8
7530,CC1CC1(C)NC=O,3.6219,72.77,-0.2436,0.0313,0.2749,0.164,33.144,-365.082818,-365.073714,-365.07277,-365.116446,8
7531,CC1CC1(C)OC=O,4.1958,69.47,-0.267,0.0075,0.2745,0.151022,32.172,-384.956297,-384.947357,-384.946413,-384.989657,8
7532,CC1CC1(O)CC=O,1.9409,69.09,-0.243,-0.024,0.2189,0.150456,32.832,-384.934744,-384.925528,-384.924584,-384.969066,8
7533,CC1NC1(C)CC=O,2.544,72.72,-0.2452,-0.0265,0.2187,0.162786,33.178,-365.053702,-365.044371,-365.043427,-365.088059,8
7534,CC1OC1(C)CC=O,3.1783,69.11,-0.2471,-0.024,0.2231,0.150005,32.501,-384.940273,-384.93099,-384.930046,-384.974755,8
7535,CN1CC1(C)CC=O,3.0746,72.77,-0.2287,-0.0192,0.2095,0.162455,32.983,-365.043783,-365.034521,-365.033576,-365.078139,8
7536,OC1CC1(O)CC=O,3.8062,61.47,-0.2395,-0.0181,0.2214,0.127165,31.19,-420.858369,-420.84969,-420.848745,-420.89219,8
7537,CC1(CCO)CC1O,1.8882,71.52,-0.2518,0.0782,0.33,0.174888,35.115,-386.117645,-386.108026,-386.107082,-386.151796,8
7538,CC1CC1(C)CCO,1.3011,78.83,-0.2566,0.0807,0.3373,0.198333,36.427,-350.194489,-350.184481,-350.183537,-350.229165,8
7539,CC1CC1(O)CCO,0.5147,71.65,-0.2503,0.0676,0.3179,0.174775,35.23,-386.12183,-386.112174,-386.11123,-386.156063,8
7540,CC1NC1(C)CCO,2.0071,75.37,-0.2279,0.0689,0.2968,0.187301,35.435,-366.241547,-366.231842,-366.230898,-366.275808,8
7541,CC1OC1(C)CCO,1.1573,71.8,-0.2568,0.0794,0.3362,0.174081,34.997,-386.125895,-386.115996,-386.115052,-386.160915,8
7542,CCCC1(C)CC1C,0.0735,86.05,-0.2538,0.0865,0.3403,0.221807,37.648,-314.274216,-314.264035,-314.263091,-314.309112,8
7543,CCCC1(C)CC1O,1.3076,78.79,-0.2502,0.0828,0.333,0.198201,36.422,-350.197704,-350.187834,-350.18689,-350.232236,8
7544,CCCC1(C)CN1C,1.1314,82.59,-0.2179,0.081,0.2989,0.210124,36.67,-330.307491,-330.297589,-330.296645,-330.341851,8
7545,CCCC1(C)OC1C,1.6591,78.97,-0.254,0.0891,0.3431,0.197603,36.202,-350.205843,-350.195829,-350.194885,-350.240854,8
7546,CCCC1(O)CC1C,1.2888,78.89,-0.2484,0.0769,0.3253,0.198112,36.51,-350.200521,-350.190642,-350.189698,-350.235011,8
7547,CCCC1(O)CC1O,2.0214,71.74,-0.2436,0.0738,0.3174,0.174512,35.283,-386.122945,-386.113389,-386.112445,-386.15707,8
7548,CCOC1(C)CC1C,0.9308,79.43,-0.2417,0.0886,0.3303,0.197559,36.221,-350.196583,-350.186672,-350.185727,-350.231159,8
7549,CCOC1(C)CC1O,2.537,71.88,-0.233,0.083,0.316,0.174204,34.759,-386.119433,-386.109961,-386.109017,-386.153575,8
7550,CN1CC1(C)CCO,1.7685,75.23,-0.2228,0.0809,0.3037,0.186812,35.364,-366.229174,-366.219461,-366.218517,-366.263543,8
7551,COCC1(C)CC1C,1.0138,79.81,-0.2495,0.0844,0.3339,0.19798,35.872,-350.188275,-350.178336,-350.177392,-350.222903,8
7552,COCC1(C)CC1O,2.7805,72.28,-0.221,0.0741,0.295,0.175082,34.159,-386.113658,-386.104378,-386.103433,-386.14723,8
7553,COCC1(C)CN1C,2.0385,76.39,-0.2213,0.0787,0.3,0.186195,34.908,-366.222305,-366.212583,-366.211638,-366.256609,8
7554,COCC1(C)NC1C,1.4322,76.39,-0.239,0.0804,0.3194,0.186737,35.019,-366.23279,-366.223017,-366.222073,-366.267275,8
7555,COCC1(C)OC1C,2.4481,72.67,-0.2533,0.0836,0.337,0.173726,34.45,-386.117617,-386.10785,-386.106906,-386.152257,8
7556,COCC1(O)CC1C,1.8888,72.65,-0.24,0.0811,0.3211,0.174753,34.418,-386.11518,-386.105727,-386.104783,-386.149194,8
7557,COCC1(O)CC1O,1.6598,65.42,-0.2394,0.0762,0.3156,0.151094,33.22,-422.037588,-422.028409,-422.027465,-422.071392,8
7558,OCCC1(O)CC1O,1.5959,64.35,-0.2497,0.0679,0.3176,0.151159,33.997,-422.042951,-422.033639,-422.032695,-422.076883,8
7559,CC(=O)C1(CCC1)C,2.6304,74.82,-0.2361,-0.0073,0.2288,0.175387,33.003,-349.022094,-349.013139,-349.012195,-349.055742,8
7560,CC(=O)C1(C)CCO1,1.6875,67.44,-0.2314,-0.0146,0.2168,0.151026,31.58,-384.948511,-384.939565,-384.938621,-384.983029,8
7561,CC(=O)C1(COC1)C,2.8292,67.45,-0.2482,-0.0196,0.2286,0.151437,31.237,-384.938835,-384.929931,-384.928987,-384.973152,8
7562,CC(=O)C1(CCC1)O,2.7097,67.88,-0.24,-0.0115,0.2285,0.151581,31.893,-384.951003,-384.942379,-384.941435,-384.984335,8
7563,CC(=O)C1(COC1)O,3.0025,60.73,-0.2458,-0.0284,0.2174,0.127593,30.144,-420.864374,-420.855758,-420.854814,-420.898435,8
7564,CC1(CCC1)C(=O)N,3.3883,70.98,-0.2381,0.034,0.2721,0.164935,32.767,-365.093815,-365.084934,-365.08399,-365.127581,8
7565,CC1(CC[NH2+]1)C([O-])=O,5.0677,63.56,-0.2441,0.0196,0.2637,0.142775,29.044,-401.022751,-401.01493,-401.013985,-401.055034,8
7566,CC1(CCO1)C(N)=O,2.5131,63.84,-0.232,0.0328,0.2648,0.141542,30.709,-401.024646,-401.016243,-401.015299,-401.057756,8
7567,CC1(C[NH2+]C1)C([O-])=O,5.3564,63.81,-0.2554,0.0211,0.2766,0.143192,28.724,-401.016597,-401.009017,-401.008073,-401.048256,8
7568,CC1(COC1)C(=O)N,3.7598,63.74,-0.2498,0.0218,0.2716,0.141109,30.944,-401.011131,-401.002339,-401.001395,-401.045366,8
7569,C1C(CO1)(C(=O)N)N,4.102,60.67,-0.2403,0.0222,0.2625,0.13113,29.753,-417.060582,-417.052449,-417.051505,-417.093583,8
7570,C1CC(C1)(C(=O)N)O,3.0754,64.26,-0.24,0.0359,0.2758,0.141559,31.356,-401.026064,-401.017594,-401.01665,-401.060919,8
7571,C1C(CO1)(C(=O)N)O,3.8361,57.11,-0.2502,0.0206,0.2708,0.117704,29.555,-436.94122,-436.932954,-436.93201,-436.974716,8
7572,[NH3+]C1(CCC1)C([O-])=O,4.8521,63.58,-0.2502,0.019,0.2692,0.143273,29.313,-401.024666,-401.01695,-401.016006,-401.056738,8
7573,NC1(C[NH2+]C1)C([O-])=O,5.1344,60.52,-0.2436,0.0161,0.2597,0.132183,28.278,-417.063636,-417.056215,-417.055271,-417.095137,8
7574,[NH3+]C1(COC1)C([O-])=O,4.5571,56.55,-0.2581,0.0042,0.2623,0.119352,27.537,-436.939323,-436.931703,-436.930759,-436.971881,8
7575,OC1(C[NH2+]C1)C([O-])=O,4.2409,57.07,-0.2723,0.0067,0.279,0.119991,26.817,-436.949636,-436.942675,-436.941731,-436.980637,8
7576,CC(C)C1(CCC1)C,0.0444,84.42,-0.2761,0.076,0.3521,0.222774,36.554,-314.27356,-314.264131,-314.263187,-314.306803,8
7577,CC(C)C1(C)CCO1,1.5543,77.37,-0.2386,0.0762,0.3147,0.198642,35.076,-350.202514,-350.193115,-350.192171,-350.236271,8
7578,CC(C)C1(COC1)C,1.9407,77.01,-0.2421,0.066,0.3082,0.198859,34.769,-350.192933,-350.183602,-350.182658,-350.226636,8
7579,CC(C)C1(CCC1)O,1.3454,77.38,-0.2525,0.066,0.3185,0.198855,35.577,-350.204281,-350.195016,-350.194072,-350.237403,8
7580,CC(C)C1(COC1)O,0.7253,70.25,-0.2511,0.0565,0.3076,0.175043,33.726,-386.12265,-386.113532,-386.112587,-386.156027,8
7581,CC(O)C1(C)CCC1,1.4199,77.28,-0.2572,0.0676,0.3249,0.199056,35.49,-350.200165,-350.190891,-350.189947,-350.2334,8
7582,CC(O)C1(C)CCO1,2.9089,70.28,-0.2359,0.067,0.3028,0.175083,33.892,-386.125478,-386.116344,-386.115399,-386.158894,8
7583,CC(O)C1(C)COC1,2.4656,70.28,-0.2412,0.0602,0.3014,0.1753,33.611,-386.12003,-386.110879,-386.109935,-386.153681,8
7584,CC(O)C1(O)CCC1,2.0981,70.28,-0.2532,0.0607,0.3139,0.175797,33.912,-386.132938,-386.124136,-386.123192,-386.16567,8
7585,CC(O)C1(O)COC1,1.9914,63.2,-0.2538,0.0501,0.3039,0.151832,32.24,-422.050536,-422.041831,-422.040887,-422.083474,8
7586,CC(C)C1(C)CC1C,0.1081,85.1,-0.2551,0.0818,0.337,0.221597,38.246,-314.273731,-314.263634,-314.262689,-314.307724,8
7587,CC(C)C1(C)CC1O,1.3258,77.98,-0.2496,0.0806,0.3302,0.198057,36.98,-350.197718,-350.187957,-350.187013,-350.23136,8
7588,CC(C)C1(C)CN1C,1.1492,82.03,-0.2176,0.0797,0.2973,0.20974,37.337,-330.307037,-330.297102,-330.296158,-330.340889,8
7589,CC(C)C1(C)OC1C,1.7231,78.02,-0.2531,0.082,0.3352,0.197232,36.877,-350.20572,-350.195698,-350.194754,-350.240192,8
7590,CC(C)C1(O)CC1C,1.235,78.07,-0.2487,0.071,0.3197,0.197725,37.149,-350.201615,-350.191788,-350.190844,-350.235301,8
7591,CC(C)C1(O)CC1O,2.0303,71.04,-0.2437,0.0706,0.3143,0.174097,35.946,-386.124656,-386.1151,-386.114156,-386.158126,8
7592,CC(O)C1(C)CC1C,1.3567,78.08,-0.2545,0.072,0.3264,0.197897,37.158,-350.200165,-350.190187,-350.189243,-350.234365,8
7593,CC(O)C1(C)CC1O,2.7527,70.86,-0.2513,0.0694,0.3207,0.174866,35.439,-386.127396,-386.118031,-386.117086,-386.160635,8
7594,CC(O)C1(C)CN1C,1.5761,75.02,-0.2213,0.0689,0.2902,0.185922,36.295,-366.233751,-366.223927,-366.222982,-366.267712,8
7595,CC(O)C1(C)NC1C,2.0452,74.72,-0.2378,0.0679,0.3057,0.18642,36.416,-366.245532,-366.235616,-366.234672,-366.279934,8
7596,CC(O)C1(C)OC1C,1.0761,71.04,-0.2516,0.07,0.3215,0.173767,35.692,-386.130465,-386.120698,-386.119754,-386.164581,8
7597,CC(O)C1(O)CC1C,2.0701,71.03,-0.2508,0.0628,0.3137,0.174497,35.606,-386.129194,-386.119728,-386.118784,-386.162746,8
7598,CC(O)C1(O)CC1O,3.398,64.07,-0.247,0.0596,0.3066,0.150942,34.334,-422.05012,-422.041019,-422.040075,-422.083163,8
7599,CC(=O)C1(C)CC1O,3.3082,69.21,-0.236,-0.0217,0.2143,0.151348,32.511,-384.953899,-384.945254,-384.94431,-384.986658,8
7600,CC(=O)C1(O)CC1O,3.4763,62.45,-0.2356,-0.026,0.2097,0.127371,31.495,-420.878206,-420.869777,-420.868833,-420.910774,8
7601,CC1(CC1[NH3+])C([O-])=O,14.7207,67.26,-0.1671,-0.0318,0.1353,0.141353,31.314,-400.944569,-400.935845,-400.934901,-400.977944,8
7602,CC1(CC1O)C(N)=O,2.4762,65.17,-0.2435,0.0323,0.2758,0.140378,33.039,-401.021318,-401.012138,-401.011194,-401.055338,8
7603,CC1CC1(C)C(C)=O,2.7035,76.25,-0.2379,-0.0065,0.2314,0.174496,34.486,-349.026611,-349.017202,-349.016258,-349.060538,8
7604,CC1CC1(C)C(N)=O,3.4003,72.49,-0.2409,0.0353,0.2761,0.164208,34.176,-365.09812,-365.088823,-365.087878,-365.131734,8
7605,CC1CC1([NH3+])C([O-])=O,5.4372,64.57,-0.2462,0.0231,0.2693,0.142047,31.024,-401.028378,-401.02004,-401.019096,-401.061039,8
7606,CC1CC1(O)C(C)=O,2.4423,69.55,-0.2356,-0.011,0.2246,0.150583,33.406,-384.953423,-384.944254,-384.94331,-384.986997,8
7607,CC1CC1(O)C(N)=O,2.8396,65.46,-0.2381,0.0296,0.2677,0.141019,32.452,-401.026976,-401.018318,-401.017374,-401.059723,8
7608,CC1NC1(C)C(C)=O,2.6152,72.95,-0.2476,-0.019,0.2286,0.163226,33.616,-365.072885,-365.0636,-365.062656,-365.106541,8
7609,CC1NC1(C)C(N)=O,3.5765,69.11,-0.2438,0.0224,0.2662,0.152895,33.336,-381.144744,-381.135549,-381.134605,-381.178273,8
7610,CC1OC1(C)C(C)=O,2.0614,68.88,-0.2416,-0.0198,0.2219,0.149796,33.306,-384.95345,-384.943994,-384.943049,-384.987677,8
7611,CC1OC1(C)C(N)=O,2.3383,64.95,-0.2418,0.0218,0.2635,0.140053,32.543,-401.028588,-401.019601,-401.018657,-401.061947,8
7612,CN1CC1(C)C(C)=O,2.7922,72.74,-0.2278,-0.0107,0.2171,0.162185,33.835,-365.058083,-365.048577,-365.047633,-365.092496,8
7613,CN1CC1(C)C(N)=O,3.2769,68.89,-0.2289,0.0301,0.259,0.152829,32.832,-381.133236,-381.12438,-381.123436,-381.166214,8
7614,NC(=O)C1(O)CC1O,4.0755,58.36,-0.2332,0.0151,0.2483,0.117929,30.457,-436.952479,-436.94459,-436.943645,-436.984226,8
7615,[NH3+]C1(CC1O)C([O-])=O,5.3972,57.41,-0.2495,0.0182,0.2677,0.118593,29.628,-436.951573,-436.943601,-436.942656,-436.983758,8
7616,NC1(CC1[NH3+])C([O-])=O,5.3207,61.34,-0.2456,0.0237,0.2693,0.131897,30.03,-417.075445,-417.067558,-417.066613,-417.107426,8
7617,[NH3+]C1CC1(O)C([O-])=O,5.2138,57.93,-0.2527,0.0162,0.2689,0.118918,29.166,-436.954216,-436.946514,-436.94557,-436.986138,8
7618,CC(=O)C1CC(=N)O1,0.7817,62.97,-0.2553,-0.0326,0.2228,0.117201,28.055,-399.816678,-399.808734,-399.80779,-399.850027,8
7619,CC(=O)C1CC(=O)C1,3.6468,66.48,-0.2478,-0.0249,0.2229,0.127869,29.234,-383.771538,-383.763268,-383.762324,-383.805496,8
7620,CC(=O)C1CC(=O)N1,4.5827,62.4,-0.2523,-0.0306,0.2217,0.117238,28.493,-399.840512,-399.832354,-399.83141,-399.874068,8
7621,CC(=O)C1CC(=O)O1,2.2838,57.99,-0.2643,-0.0386,0.2257,0.105009,27.069,-419.721007,-419.713162,-419.712218,-419.75505,8
7622,CC(=O)N1CC(=O)C1,2.5844,63.76,-0.2507,-0.0424,0.2083,0.116768,28.21,-399.829824,-399.821658,-399.820714,-399.863288,8
7623,NC(=O)C1CC(=N)O1,2.1865,59.34,-0.2542,0.0122,0.2665,0.107395,27.403,-415.891622,-415.884055,-415.883111,-415.924184,8
7624,C1C(CC1=O)C(=O)N,4.9504,62.9,-0.2444,-0.0171,0.2273,0.117748,28.854,-399.843849,-399.835718,-399.834774,-399.877584,8
7625,NC(=O)C1CC(=O)N1,5.5414,58.58,-0.2511,0.0098,0.2609,0.107015,28.165,-415.911828,-415.903843,-415.902899,-415.945262,8
7626,NC(=O)C1CC(=O)O1,1.1445,54.37,-0.2628,-0.0052,0.2576,0.095416,26.341,-435.796262,-435.788891,-435.787947,-435.82869,8
7627,C1C(=O)CN1C(=O)N,3.3508,59.48,-0.2533,-0.037,0.2163,0.106901,27.393,-415.89311,-415.885561,-415.884616,-415.925317,8
7628,[O-]C(=O)C1CC(=[NH2+])N1,6.1302,59.51,-0.2416,0.0081,0.2497,0.107739,27.438,-415.886774,-415.879238,-415.878294,-415.919076,8
7629,CC(C)C1CC(=N)O1,2.8419,72.81,-0.2588,0.0298,0.2886,0.164859,31.546,-365.074992,-365.066481,-365.065537,-365.108123,8
7630,CC(C)C1CC(=O)C1,2.9631,75.73,-0.239,-0.0158,0.2233,0.174989,33.004,-349.025054,-349.016185,-349.015241,-349.058609,8
7631,CC(C)C1CC(=O)N1,3.8666,72.09,-0.2458,0.0357,0.2815,0.164793,32.078,-365.095946,-365.087266,-365.086322,-365.129294,8
7632,CC(C)C1CC(=O)O1,4.1042,67.75,-0.2731,0.0123,0.2853,0.152804,30.557,-384.980069,-384.971717,-384.970773,-385.013097,8
7633,CC(C)N1CC(=O)C1,2.7158,73.21,-0.2294,-0.0221,0.2073,0.163382,31.861,-365.058984,-365.050403,-365.049459,-365.091941,8
7634,CC(O)C1CC(=N)O1,2.631,65.89,-0.2647,0.0255,0.2903,0.141494,30.11,-401.003328,-400.995219,-400.994275,-401.035963,8
7635,CC(O)C1CC(=O)C1,3.1673,68.65,-0.2411,-0.0187,0.2224,0.151324,31.871,-384.950518,-384.941831,-384.940886,-384.984278,8
7636,CC(O)C1CC(=O)N1,3.6365,65.18,-0.2539,0.0232,0.2771,0.141591,30.474,-401.024471,-401.016294,-401.01535,-401.057078,8
7637,CC(O)C1CC(=O)O1,3.5547,60.82,-0.2779,0.0081,0.2861,0.129559,29.049,-420.908469,-420.900552,-420.899607,-420.940961,8
7638,CC(C)C1CC(C)C1,0.0927,85.9,-0.2777,0.0859,0.3636,0.222543,36.362,-314.278365,-314.268749,-314.267805,-314.312405,8
7639,CC(C)C1CC(C)O1,1.4679,78.29,-0.2395,0.0835,0.3231,0.198903,34.635,-350.205323,-350.195974,-350.19503,-350.239334,8
7640,CC(C)C1CC(O)C1,1.3334,78.63,-0.2525,0.0782,0.3307,0.199032,35.175,-350.202828,-350.193472,-350.192528,-350.236651,8
7641,CC(O)C1CC(C)C1,1.5227,78.72,-0.2544,0.0738,0.3282,0.199002,35.208,-350.20368,-350.194272,-350.193328,-350.23766,8
7642,CC(O)C1CC(C)O1,1.5614,71.24,-0.2509,0.0781,0.329,0.176058,32.857,-386.13565,-386.126876,-386.125932,-386.168949,8
7643,CC(O)C1CC(O)C1,1.5352,71.17,-0.2552,0.0688,0.324,0.175653,33.918,-386.128627,-386.11957,-386.118626,-386.162229,8
7644,CC(=O)C1CC(O)C1,4.008,68.26,-0.2447,-0.0281,0.2165,0.152921,30.442,-384.952048,-384.943838,-384.942894,-384.985263,8
7645,CC(=O)N1CC(C1)O,3.6031,66.69,-0.2341,0.0327,0.2668,0.140673,30.461,-401.011676,-401.002799,-401.001854,-401.04636,8
7646,CC1CC(C1)C(C)=O,2.4837,75.74,-0.239,-0.008,0.231,0.175483,32.602,-349.024236,-349.015223,-349.014279,-349.058427,8
7647,CC1CC(C1)C(N)=O,3.2556,72.31,-0.2401,0.0336,0.2737,0.165152,32.299,-365.095781,-365.086716,-365.085772,-365.131459,8
7648,CC1CC([NH2+]1)C([O-])=O,5.4431,64.49,-0.2458,0.0183,0.2641,0.143025,28.653,-401.021981,-401.01417,-401.013226,-401.054659,8
7649,CC1CC(O1)C(C)=O,1.8617,68.35,-0.2325,-0.0154,0.2171,0.151288,31.115,-384.949364,-384.940499,-384.939555,-384.984069,8
7650,CC1CC(O1)C(N)=O,2.9761,64.61,-0.2332,0.0316,0.2648,0.141739,30.317,-401.025089,-401.016703,-401.015759,-401.058662,8
7651,CC1CN(C1)C(=O)C,4.0404,73.8,-0.2313,0.0364,0.2677,0.164308,31.64,-365.089373,-365.080203,-365.079259,-365.124571,8
7652,CC1CN(C1)C(=O)N,3.7661,69.56,-0.2322,0.0564,0.2886,0.154573,30.805,-381.151475,-381.14301,-381.142066,-381.18477,8
7653,C[NH+]1CC(C1)C([O-])=O,11.7255,65.18,-0.1772,-0.0034,0.1737,0.143771,28.223,-400.962216,-400.954534,-400.95359,-400.994963,8
7654,NC(=O)C1CC(O)C1,5.2257,64.77,-0.2375,0.0163,0.2537,0.142846,29.933,-401.025687,-401.017726,-401.016781,-401.058228,8
7655,C1C(CN1C(=O)N)O,3.4298,62.38,-0.236,0.0556,0.2917,0.13087,29.693,-417.073955,-417.06575,-417.064806,-417.106995,8
7656,[NH3+]C1CC(C1)C([O-])=O,16.5398,69.32,-0.1511,-0.0374,0.1138,0.142938,29.406,-400.937791,-400.929734,-400.92879,-400.970767,8
7657,CC1(C)C2CC1C2O,1.5519,74.98,-0.2512,0.081,0.3322,0.176718,32.137,-348.943292,-348.935095,-348.934151,-348.975353,8
7658,CC1(C)C2OC1C2O,1.6731,68.26,-0.2417,0.0602,0.3019,0.151896,31.13,-384.864244,-384.856206,-384.855262,-384.895942,8
7659,CC1(O)C2CC1C2O,2.9572,67.92,-0.24,0.0631,0.3031,0.153834,30.097,-384.887531,-384.880173,-384.879228,-384.918414,8
7660,CC1(O)C2NC1C2O,1.8718,64.63,-0.2418,0.0585,0.3003,0.142348,29.346,-400.924771,-400.917534,-400.91659,-400.955542,8
7661,CC1(O)C2OC1C2O,2.9749,60.67,-0.2456,0.0479,0.2935,0.129163,29.006,-420.802313,-420.795071,-420.794126,-420.833122,8
7662,CC1C2CC1C2(C)C,0.1177,82.95,-0.2799,0.0942,0.374,0.20012,33.491,-313.018955,-313.010416,-313.009472,-313.051384,8
7663,CC1C2CC1C2(C)O,1.4198,75.53,-0.253,0.0764,0.3293,0.176541,32.264,-348.952724,-348.944617,-348.943673,-348.98437,8
7664,CC1C2OC1C2(C)C,1.8095,75.61,-0.235,0.0915,0.3265,0.175366,32.369,-348.941647,-348.933378,-348.932434,-348.973493,8
7665,CC1C2OC1C2(C)O,1.8896,68.0,-0.2522,0.0762,0.3285,0.152331,30.507,-384.875977,-384.868254,-384.86731,-384.907361,8
7666,CN1C2CC1C2(C)O,2.0692,72.98,-0.2029,0.0752,0.2782,0.163862,31.843,-364.970689,-364.962498,-364.961554,-365.002761,8
7667,CC1(C)CC2CCC12,0.0915,81.24,-0.2596,0.0811,0.3407,0.200673,32.422,-313.052814,-313.044688,-313.043744,-313.084904,8
7668,CC1(C)CC2COC12,1.645,74.15,-0.2385,0.0781,0.3165,0.176902,30.712,-348.978062,-348.970185,-348.969241,-349.009848,8
7669,CC1(C)CC2OCC12,1.7852,74.04,-0.2381,0.0772,0.3153,0.176938,30.654,-348.97548,-348.967645,-348.966701,-349.007432,8
7670,CC1(C)OC2CCC12,1.5774,74.2,-0.2354,0.083,0.3184,0.176483,31.094,-348.984539,-348.976591,-348.975646,-349.016427,8
7671,CC1(C)OC2COC12,1.1597,67.19,-0.2439,0.0655,0.3094,0.152673,29.384,-384.906752,-384.899095,-384.898151,-384.938247,8
7672,CC1(O)CC2CCC12,1.2285,74.07,-0.2479,0.0756,0.3235,0.176723,31.442,-348.98049,-348.972514,-348.971569,-349.0128,8
7673,CC1(O)CC2COC12,2.1619,66.97,-0.2429,0.0714,0.3143,0.152936,29.768,-384.904789,-384.897065,-384.896121,-384.936525,8
7674,CC1(O)CC2OCC12,1.544,67.0,-0.2408,0.0695,0.3104,0.153044,29.642,-384.903122,-384.895498,-384.894554,-384.934967,8
7675,CC1(O)CN2CCC12,2.4227,70.38,-0.2067,0.0689,0.2756,0.165247,30.405,-365.014367,-365.006577,-365.005632,-365.04626,8
7676,CC1(C)C2CC(=O)C12,3.3785,72.94,-0.2368,-0.0082,0.2286,0.152569,30.429,-347.803535,-347.795653,-347.794709,-347.835259,8
7677,CC1(C)C2CC(=O)N12,3.9375,68.81,-0.2423,-0.0077,0.2346,0.140834,29.675,-363.854252,-363.846452,-363.845508,-363.885895,8
7678,CC1(C)C2N1CC2=O,2.5695,69.55,-0.24,-0.0236,0.2164,0.140803,29.601,-363.840395,-363.832654,-363.831709,-363.872003,8
7679,CC1(C)C2NC(=O)C12,3.9149,68.97,-0.2417,0.0097,0.2513,0.141698,29.558,-363.863513,-363.855838,-363.854893,-363.894965,8
7680,CC1(C)C2OC(=N)C12,2.8661,70.39,-0.2548,0.0193,0.274,0.141198,29.55,-363.840774,-363.833067,-363.832123,-363.8723,8
7681,CC1(C)C2OC(=O)C12,4.39,65.01,-0.2734,0.0012,0.2746,0.129189,28.521,-383.744665,-383.737131,-383.736187,-383.776096,8
7682,CC1(O)C2CC(=O)C12,2.5659,65.96,-0.2377,-0.011,0.2268,0.128798,29.32,-383.727994,-383.720416,-383.719472,-383.75942,8
7683,CC1(O)C2NC(=O)C12,4.3687,61.74,-0.2398,0.0077,0.2475,0.117778,28.542,-399.786707,-399.779249,-399.778305,-399.817986,8
7684,CC1(O)C2OC(=N)C12,3.1264,63.02,-0.2501,0.0163,0.2663,0.117315,28.485,-399.763159,-399.755707,-399.754763,-399.794457,8
7685,CC1(O)C2OC(=O)C12,3.868,58.1,-0.2702,-0.0014,0.2688,0.105377,27.422,-419.668053,-419.660811,-419.659866,-419.699205,8
7686,CC1(C)C2C(O)CN12,1.6531,71.66,-0.2281,0.0587,0.2869,0.164694,31.904,-365.016692,-365.008453,-365.007508,-365.048549,8
7687,CC1(C)C2CC(O)C12,1.4099,75.22,-0.2469,0.0728,0.3197,0.176378,32.7,-348.977427,-348.969075,-348.968131,-349.009348,8
7688,CC1(O)C2CC(O)C12,2.2395,67.88,-0.2391,0.0682,0.3073,0.152481,31.677,-384.901604,-384.893484,-384.892539,-384.933326,8
7689,CC1CC2C1C2(C)C,0.0979,82.63,-0.2454,0.0941,0.3396,0.199765,33.913,-313.052906,-313.044279,-313.043335,-313.0851,8
7690,CC1CC2C1C2(C)O,1.2704,75.22,-0.24,0.0767,0.3167,0.175889,32.89,-348.976933,-348.968547,-348.967602,-349.008916,8
7691,CC1OC2C1C2(C)C,1.5599,75.46,-0.2278,0.0877,0.3155,0.175372,32.601,-348.974477,-348.96599,-348.965046,-349.006632,8
7692,CC1OC2C1C2(C)O,0.4414,68.03,-0.223,0.0715,0.2945,0.151605,31.498,-384.897316,-384.889109,-384.888165,-384.929222,8
7693,CC1(C)CC2CC1C2,0.0669,80.88,-0.2879,0.0855,0.3734,0.202456,31.248,-313.068843,-313.06137,-313.060426,-313.09971,8
7694,CC1(C)CC2CC1O2,1.6265,73.42,-0.2411,0.0865,0.3276,0.177955,30.091,-348.992032,-348.984661,-348.983717,-349.022887,8
7695,CC1(C)OC2CC1C2,1.4532,73.97,-0.2337,0.0903,0.324,0.177845,30.187,-348.992128,-348.984715,-348.983771,-349.023135,8
7696,CC1(O)CC2CC1C2,1.2692,73.91,-0.2545,0.0764,0.3309,0.178632,30.18,-348.999487,-348.992229,-348.991285,-349.030175,8
7697,CC1(O)CC2CC1O2,1.6929,66.47,-0.2421,0.0742,0.3163,0.1542,29.007,-384.921038,-384.913878,-384.912934,-384.951741,8
7698,[NH2+]=C1[CH-]C(=O)C=CN1,6.9905,68.16,-0.2073,-0.0043,0.203,0.110101,26.525,-378.780318,-378.773503,-378.772559,-378.811015,8
7699,N=C1CC=CC(=O)N1,1.8934,66.95,-0.255,-0.0519,0.2031,0.109533,25.176,-378.783134,-378.776362,-378.775417,-378.815076,8
7700,N=C1CC=CC(=O)O1,3.5535,62.6,-0.2778,-0.0635,0.2143,0.096564,24.241,-398.653984,-398.647391,-398.646447,-398.685298,8
7701,N=C1NC(=O)CC=C1,1.4401,68.08,-0.2582,-0.0439,0.2143,0.109711,25.1,-378.785747,-378.779105,-378.778161,-378.816871,8
7702,N=C1OC(=O)CC=C1,3.274,63.85,-0.2734,-0.0529,0.2205,0.096552,24.255,-398.656156,-398.649539,-398.648595,-398.687642,8
7703,C1C=CC(=O)CC1=O,3.732,65.56,-0.2501,-0.064,0.1861,0.107315,25.411,-382.594998,-382.588168,-382.587224,-382.626399,8
7704,N=C1CC(=N)OCO1,3.4489,60.55,-0.2764,-0.0007,0.2757,0.109112,24.896,-415.880618,-415.873966,-415.873021,-415.91175,8
7705,N=C1CC(=O)CCO1,3.5573,62.92,-0.2547,-0.03,0.2247,0.119625,26.217,-399.836144,-399.829116,-399.828172,-399.867864,8
7706,N=C1CC(=O)OCO1,3.5746,55.64,-0.282,-0.0146,0.2674,0.096797,24.034,-435.78112,-435.774593,-435.773649,-435.812172,8
7707,N=C1CCCC(=O)N1,1.5395,68.06,-0.2569,-0.0121,0.2448,0.133548,26.618,-379.988784,-379.981812,-379.980868,-380.020182,8
7708,N=C1CCCC(=O)O1,3.3159,63.46,-0.2731,-0.0169,0.2562,0.120334,25.838,-399.859093,-399.852133,-399.851189,-399.890811,8
7709,N=C1CCNC(=O)N1,2.2572,64.38,-0.2545,0.0026,0.2571,0.122639,26.168,-396.049056,-396.042158,-396.041214,-396.080285,8
7710,N=C1CCNC(=O)O1,4.1353,60.17,-0.271,-0.0033,0.2677,0.109555,25.252,-415.92038,-415.913512,-415.912568,-415.951879,8
7711,N=C1CCOC(=O)N1,2.196,60.71,-0.2677,-0.0097,0.258,0.109961,24.888,-415.921572,-415.914915,-415.913971,-415.952657,8
7712,N=C1CCOC(=O)O1,3.5764,56.53,-0.2894,-0.0155,0.2739,0.096783,23.983,-435.79097,-435.784368,-435.783424,-435.822248,8
7713,N=C1CNCC(=O)N1,0.6148,64.38,-0.2378,-0.0169,0.2209,0.122228,26.062,-396.023192,-396.016292,-396.015348,-396.054556,8
7714,N=C1CNCC(=O)O1,2.1151,59.84,-0.2498,-0.0224,0.2274,0.109094,25.224,-415.893423,-415.886555,-415.885611,-415.925086,8
7715,N=C1COCC(=N)N1,1.7732,66.55,-0.2481,-0.0091,0.2391,0.121497,26.154,-395.995503,-395.9886,-395.987656,-396.026811,8
7716,N=C1COCC(=O)N1,0.8718,61.21,-0.2619,-0.0223,0.2397,0.109267,25.192,-415.898851,-415.892088,-415.891144,-415.930076,8
7717,N=C1COCC(=O)O1,1.987,56.65,-0.2784,-0.0285,0.2499,0.096156,24.326,-435.768775,-435.762058,-435.761114,-435.800243,8
7718,N=C1NC(=N)OCO1,3.0909,58.75,-0.2483,0.0092,0.2575,0.098422,24.169,-431.950994,-431.944538,-431.943594,-431.981863,8
7719,N=C1NC(=O)CCO1,3.2442,61.26,-0.256,-0.0112,0.2447,0.109758,25.036,-415.919599,-415.912904,-415.91196,-415.950743,8
7720,N=C1NC(=O)OCO1,3.1276,53.33,-0.2721,-0.0049,0.2672,0.086401,23.03,-451.855858,-451.849586,-451.848642,-451.886598,8
7721,N=C1NCCC(=O)N1,2.1111,64.77,-0.2353,-0.0049,0.2304,0.122405,26.285,-396.042688,-396.035789,-396.034845,-396.073902,8
7722,C1CC(=O)CC(=O)C1,3.6605,65.74,-0.2464,-0.0357,0.2106,0.131052,26.987,-383.798038,-383.79084,-383.789896,-383.829851,8
7723,C1CC(=O)NC(=O)C1,3.105,62.72,-0.2599,-0.025,0.2349,0.121259,25.704,-399.891613,-399.884771,-399.883827,-399.922941,8
7724,C1CNC(=O)CC1=O,4.3803,61.95,-0.2455,-0.0263,0.2193,0.119924,26.647,-399.864611,-399.857397,-399.856452,-399.896697,8
7725,C1CNC(=O)NC1=O,3.8198,59.2,-0.2602,-0.0115,0.2487,0.110387,25.189,-415.951959,-415.945209,-415.944265,-415.983106,8
7726,C1COC(=O)CC1=O,3.7241,58.05,-0.2621,-0.0377,0.2243,0.107367,25.329,-419.737189,-419.730302,-419.729357,-419.768808,8
7727,C1COC(=O)NC1=O,3.0627,55.59,-0.2757,-0.0245,0.2512,0.097672,23.948,-435.823855,-435.817333,-435.816389,-435.854875,8
7728,C1C(=O)CNCC1=O,3.0254,61.24,-0.2302,-0.0404,0.1898,0.119058,26.848,-399.831201,-399.823942,-399.822998,-399.863452,8
7729,C1C(=O)NC(=O)CN1,3.3135,59.51,-0.2495,-0.0271,0.2224,0.109737,25.077,-415.924117,-415.917389,-415.916445,-415.955291,8
7730,C1C(=O)NC(=O)CO1,1.7614,55.9,-0.2692,-0.0359,0.2333,0.096947,24.287,-435.800529,-435.793889,-435.792945,-435.831692,8
7731,CC1=CC(=O)CCC1,4.0592,76.57,-0.2305,-0.0411,0.1894,0.154718,29.096,-347.858383,-347.850723,-347.849779,-347.890267,8
7732,CC1=CC(=O)CCN1,5.4693,74.04,-0.2126,-0.0229,0.1897,0.143662,28.79,-363.912539,-363.904907,-363.903963,-363.944357,8
7733,CC1=CC(=O)CNC1,3.7333,72.74,-0.2129,-0.0459,0.1669,0.143429,28.529,-363.892765,-363.885151,-363.884207,-363.924678,8
7734,CC1=CC(=O)COC1,3.8738,69.67,-0.2316,-0.0512,0.1804,0.130447,27.662,-383.76971,-383.762211,-383.761267,-383.801536,8
7735,CC1=CC(=O)NCC1,4.452,72.51,-0.235,-0.0255,0.2094,0.144043,28.438,-363.922407,-363.914882,-363.913938,-363.954067,8
7736,CC1=CC(=O)OCC1,5.3213,68.76,-0.2579,-0.0395,0.2184,0.131312,27.306,-383.796884,-383.789545,-383.7886,-383.828479,8
7737,NC1=CC(=N)OCC1,5.0522,72.88,-0.2059,-0.0036,0.2023,0.13304,28.034,-379.951338,-379.944122,-379.943178,-379.982558,8
7738,C1CC(=CC(=O)C1)N,5.6393,74.62,-0.214,-0.0171,0.1969,0.144288,28.921,-363.916693,-363.909271,-363.908327,-363.948151,8
7739,C1C(=CC(=O)CN1)N,5.702,71.25,-0.2129,-0.0193,0.1936,0.132836,28.229,-379.949345,-379.942044,-379.941099,-379.980678,8
7740,C1C(=CC(=O)CO1)N,5.5395,67.64,-0.2185,-0.0265,0.192,0.120032,27.487,-399.827422,-399.82019,-399.819246,-399.858753,8
7741,C1CNC(=O)C=C1N,5.5506,70.19,-0.2142,-0.0043,0.2099,0.133532,28.246,-379.977989,-379.970717,-379.969772,-380.009213,8
7742,C1COC(=O)C=C1N,6.8232,66.52,-0.225,-0.0155,0.2095,0.120748,27.222,-399.853997,-399.846868,-399.845923,-399.885189,8
7743,CC1=CCCC(=O)C1,2.8165,74.48,-0.2338,-0.0101,0.2236,0.154107,29.385,-347.850844,-347.843041,-347.842096,-347.883068,8
7744,CC1=CCCC(=O)N1,3.2598,71.9,-0.2126,0.0019,0.2146,0.143622,28.778,-363.927209,-363.919621,-363.918677,-363.958966,8
7745,CC1=CCNC(=O)C1,3.6804,71.56,-0.2373,0.0186,0.2559,0.143459,28.675,-363.920051,-363.912283,-363.911339,-363.952478,8
7746,CC1=CCNC(=O)N1,3.4189,68.0,-0.2074,0.0189,0.2262,0.132394,28.474,-379.986673,-379.978914,-379.977969,-380.019012,8
7747,CC1=CCOC(=N)C1,3.2399,72.31,-0.2467,0.0104,0.2571,0.142806,28.557,-363.888444,-363.880684,-363.879739,-363.92101,8
7748,CC1=CCOC(=O)C1,4.3995,67.77,-0.2547,0.0095,0.2642,0.130413,27.708,-383.790903,-383.783157,-383.782213,-383.824219,8
7749,CC1=CCOC(=O)N1,4.6679,64.24,-0.2241,0.0042,0.2283,0.119912,27.051,-399.858699,-399.851333,-399.850389,-399.890443,8
7750,CC1=NCCC(=O)O1,2.0808,63.22,-0.2702,-0.0205,0.2497,0.119217,26.633,-399.860619,-399.853339,-399.852395,-399.892283,8
7751,C1CN=C(NC1=O)N,2.5412,64.11,-0.2364,-0.0028,0.2336,0.121847,26.991,-396.044224,-396.037188,-396.036244,-396.07538,8
7752,CC1CC(=O)CC=C1,2.749,73.81,-0.2362,-0.0112,0.225,0.154256,29.196,-347.845634,-347.837952,-347.837008,-347.877747,8
7753,CC1CC(=O)NC=C1,3.0307,71.19,-0.217,-0.0037,0.2133,0.143805,28.565,-363.920518,-363.913058,-363.912114,-363.952167,8
7754,CC1CC(=O)OC=N1,2.2978,62.47,-0.2785,-0.0282,0.2503,0.119509,26.302,-399.852229,-399.845134,-399.84419,-399.883694,8
7755,CC1NC(=O)CC=C1,3.7181,71.16,-0.2381,0.0118,0.2499,0.143693,28.455,-363.916679,-363.909115,-363.908171,-363.948916,8
7756,CC1NC(=O)NC=C1,3.2921,67.47,-0.2115,0.0134,0.2249,0.132604,28.284,-379.982595,-379.975029,-379.974084,-380.014951,8
7757,CC1OC(=N)CC=C1,3.1137,72.21,-0.2519,0.011,0.2629,0.142771,28.452,-363.886708,-363.878997,-363.878053,-363.919824,8
7758,CC1OC(=O)CC=C1,4.2083,67.19,-0.2599,0.0035,0.2634,0.130601,27.532,-383.789235,-383.781686,-383.780742,-383.822283,8
7759,CC1OC(=O)NC=C1,4.356,63.39,-0.2264,0.0007,0.2271,0.120025,26.923,-399.855819,-399.848596,-399.847652,-399.887555,8
7760,OC1CC(=O)CC=C1,3.1048,66.48,-0.2434,-0.0167,0.2267,0.130551,28.1,-383.767858,-383.760353,-383.759409,-383.799874,8
7761,OC1CC(=O)NC=C1,3.2663,63.94,-0.2254,-0.0154,0.2099,0.120291,27.338,-399.843469,-399.836284,-399.835339,-399.874936,8
7762,CC1CC(=O)C=CN1,5.275,71.87,-0.2133,-0.0248,0.1884,0.144012,28.522,-363.906211,-363.898821,-363.897876,-363.937638,8
7763,CC1CC=CC(=O)C1,3.6742,74.76,-0.2349,-0.0463,0.1885,0.154782,28.962,-347.852155,-347.844614,-347.84367,-347.88384,8
7764,CC1CC=CC(=O)N1,4.2634,71.19,-0.2383,-0.0306,0.2077,0.144043,28.314,-363.918636,-363.911257,-363.910313,-363.950101,8
7765,CC1CC=CC(=O)O1,4.8208,67.44,-0.2609,-0.0442,0.2167,0.131224,27.271,-383.794596,-383.787364,-383.78642,-383.826022,8
7766,CN1CC=CC(=O)C1,3.73,72.25,-0.2212,-0.0497,0.1716,0.142859,27.981,-363.880907,-363.873488,-363.872544,-363.912479,8
7767,OC1CC=CC(=O)C1,4.2743,67.75,-0.2411,-0.0512,0.1899,0.131201,27.788,-383.775816,-383.768523,-383.767579,-383.807308,8
7768,CC1CC(C)N=CO1,2.2128,72.81,-0.2443,0.0274,0.2717,0.166367,30.218,-365.092907,-365.084946,-365.084002,-365.124992,8
7769,CC1CC(O)CC=C1,1.2592,76.72,-0.2404,0.0252,0.2656,0.178008,31.605,-349.026042,-349.01793,-349.016986,-349.058115,8
7770,CC1CC=CC(C)C1,0.2287,83.97,-0.2349,0.0303,0.2652,0.2015,32.799,-313.101561,-313.0932,-313.092256,-313.133821,8
7771,CC1CC=CC(C)O1,0.9667,77.38,-0.2412,0.0239,0.2651,0.177153,31.467,-349.025453,-349.017297,-349.016353,-349.05758,8
7772,CC1CC=CC(O)C1,1.7302,76.39,-0.2417,0.0165,0.2582,0.178135,31.543,-349.02598,-349.017908,-349.016964,-349.057997,8
7773,OC1CC=CC(O)C1,2.3893,69.23,-0.2477,0.0115,0.2591,0.154644,30.333,-384.949873,-384.942061,-384.941117,-384.981687,8
7774,CC1=CCCC(O)C1,1.3773,77.42,-0.2303,0.0316,0.2619,0.177866,31.781,-349.031259,-349.023038,-349.022094,-349.063427,8
7775,CC1CC(C)=CCO1,1.2436,77.97,-0.2324,0.0297,0.262,0.177027,31.588,-349.026684,-349.018391,-349.017447,-349.058979,8
7776,CC1CCC=C(C)C1,0.1754,84.68,-0.2251,0.0365,0.2616,0.201302,33.003,-313.106659,-313.098169,-313.097225,-313.139066,8
7777,CC1CCN=C(C)O1,1.9314,73.38,-0.2375,0.0347,0.2722,0.165971,30.585,-365.099992,-365.091818,-365.090874,-365.132357,8
7778,CC1CC(=N)OCO1,2.2109,66.16,-0.2622,0.0163,0.2785,0.143364,28.057,-401.019411,-401.011933,-401.010989,-401.051212,8
7779,CC1CC(=O)CCO1,1.8873,68.66,-0.2405,-0.0158,0.2248,0.154207,29.139,-384.97533,-384.967633,-384.966689,-385.007329,8
7780,CC1CC(=O)OCO1,3.7739,61.14,-0.2662,0.0064,0.2727,0.130974,27.259,-420.920282,-420.912865,-420.911921,-420.952207,8
7781,CC1CCCC(=N)O1,3.2561,73.4,-0.2524,0.025,0.2774,0.167021,29.812,-365.097141,-365.08934,-365.088396,-365.129259,8
7782,CC1CCCC(=O)C1,3.0055,75.11,-0.2329,-0.0086,0.2243,0.178241,30.64,-349.054934,-349.04698,-349.046036,-349.087123,8
7783,CC1CCCC(=O)N1,3.9383,72.4,-0.2337,0.0336,0.2673,0.167699,29.904,-365.124863,-365.117052,-365.116108,-365.157009,8
7784,CC1CCCC(=O)O1,4.4328,68.44,-0.2553,0.0158,0.2711,0.154701,28.989,-384.998445,-384.990725,-384.989781,-385.030669,8
7785,CC1CCNC(=O)C1,3.8779,72.02,-0.2338,0.0349,0.2687,0.167772,29.881,-365.122622,-365.114775,-365.113831,-365.154758,8
7786,CC1CCNC(=O)N1,4.2369,68.87,-0.2344,0.0597,0.2941,0.156577,29.573,-381.184301,-381.17648,-381.175536,-381.216444,8
7787,CC1CCNC(=O)O1,5.1723,65.21,-0.2489,0.0582,0.3071,0.143936,28.342,-401.060381,-401.052734,-401.05179,-401.092533,8
7788,CC1CCOC(=N)C1,3.2208,73.25,-0.2536,0.0247,0.2783,0.167201,29.698,-365.093081,-365.085306,-365.084362,-365.125107,8
7789,CC1CCOC(=N)O1,4.7766,66.86,-0.2415,0.0473,0.2888,0.143081,28.223,-401.022798,-401.015173,-401.014228,-401.055115,8
7790,CC1CCOC(=O)C1,4.5319,68.12,-0.2567,0.0152,0.2719,0.154818,28.913,-384.994326,-384.986599,-384.985655,-385.026499,8
7791,CC1CCOC(=O)N1,5.362,65.24,-0.2496,0.0546,0.3042,0.144065,28.235,-401.058379,-401.05082,-401.049876,-401.090447,8
7792,CC1CCOC(=O)O1,5.7842,61.73,-0.2765,0.0429,0.3194,0.131133,27.122,-420.931599,-420.924163,-420.923219,-420.96376,8
7793,CC1CNCC(=N)O1,3.0737,69.89,-0.2285,0.0215,0.25,0.155798,29.182,-381.132321,-381.124607,-381.123663,-381.164413,8
7794,CC1CNCC(=O)C1,2.5796,71.73,-0.2119,-0.0138,0.1981,0.16702,30.052,-365.08969,-365.081807,-365.080863,-365.121865,8
7795,CC1CNCC(=O)N1,3.8604,68.69,-0.215,0.0316,0.2466,0.156443,29.346,-381.160362,-381.15263,-381.151686,-381.192434,8
7796,CC1CNCC(=O)O1,3.9519,64.75,-0.2273,0.0134,0.2407,0.143464,28.392,-401.033716,-401.026082,-401.025138,-401.06585,8
7797,CC1COCC(=N)O1,3.0878,66.5,-0.254,0.0189,0.273,0.142963,28.311,-401.010441,-401.002852,-401.001908,-401.042451,8
7798,CC1COCC(=O)C1,2.9288,68.16,-0.232,-0.0202,0.2117,0.154035,29.233,-384.967192,-384.959403,-384.958458,-384.999341,8
7799,CC1COCC(=O)N1,3.7843,65.41,-0.2361,0.0278,0.2639,0.1436,28.464,-401.038644,-401.031047,-401.030103,-401.070582,8
7800,CC1COCC(=O)O1,3.7071,61.52,-0.2533,0.0085,0.2618,0.130666,27.464,-420.912052,-420.904566,-420.903622,-420.944036,8
7801,CC1OCCC(=N)O1,2.1796,66.37,-0.2612,0.0167,0.2779,0.143155,28.167,-401.022865,-401.015376,-401.014432,-401.054699,8
7802,CC1OCCC(=O)O1,3.5159,61.52,-0.265,0.007,0.2719,0.130817,27.339,-420.923833,-420.916419,-420.915475,-420.955773,8
7803,CN1CCCC(=O)C1,3.1011,72.51,-0.2181,-0.013,0.2052,0.166517,29.586,-365.084376,-365.076593,-365.075648,-365.11641,8
7804,CN1CCNC(=O)C1,3.8578,69.46,-0.2226,0.0337,0.2563,0.156088,28.838,-381.153136,-381.14548,-381.144536,-381.185026,8
7805,CN1CCOC(=N)C1,3.2186,70.61,-0.2267,0.0237,0.2504,0.155649,28.575,-381.123287,-381.115725,-381.114781,-381.155072,8
7806,CN1CCOC(=O)C1,4.5042,65.54,-0.2333,0.0134,0.2467,0.143254,27.784,-401.024843,-401.017342,-401.016398,-401.056702,8
7807,OC1CCCC(=O)C1,1.6442,67.97,-0.2383,-0.015,0.2233,0.154805,29.402,-384.979251,-384.971579,-384.970635,-385.011202,8
7808,OC1CCNC(=O)C1,2.7646,64.85,-0.2384,0.0294,0.2677,0.144301,28.652,-401.04659,-401.03902,-401.038076,-401.078472,8
7809,OC1CCOC(=N)C1,2.0608,66.03,-0.2585,0.0189,0.2774,0.14376,28.443,-401.017076,-401.009588,-401.008644,-401.048849,8
7810,OC1CCOC(=O)C1,3.4681,61.03,-0.2603,0.0092,0.2695,0.131346,27.679,-420.917961,-420.910518,-420.909574,-420.949865,8
7811,OC1CNCC(=O)C1,2.9537,64.67,-0.2184,-0.0181,0.2004,0.143446,28.867,-401.013582,-401.00596,-401.005016,-401.045533,8
7812,OC1COCC(=O)C1,2.8627,61.09,-0.2387,-0.0242,0.2144,0.130537,28.007,-420.890216,-420.882716,-420.881772,-420.922094,8
7813,CC1=CC(O)CCC1,1.9675,77.63,-0.2333,0.0195,0.2528,0.178018,31.726,-349.030781,-349.022585,-349.021641,-349.062986,8
7814,CC1=CC(O)COC1,2.2853,70.64,-0.2386,0.0107,0.2494,0.153929,30.225,-384.945175,-384.937168,-384.936224,-384.977285,8
7815,CC1CCCC(C)=C1,0.2749,85.24,-0.2256,0.033,0.2586,0.201406,32.956,-313.106019,-313.097542,-313.096597,-313.138461,8
7816,CC1CCOC(C)=N1,1.6793,73.63,-0.238,0.0318,0.2698,0.166089,30.532,-365.097415,-365.089258,-365.088313,-365.129782,8
7817,CC1COCC(C)=C1,1.2327,78.17,-0.2345,0.0253,0.2598,0.17733,31.474,-349.021838,-349.013537,-349.012593,-349.054198,8
7818,CC1OCCC(C)=C1,1.2551,78.5,-0.2334,0.0266,0.26,0.177232,31.488,-349.026068,-349.017814,-349.01687,-349.058388,8
7819,CC1CC(C)OCO1,1.7742,71.63,-0.2567,0.0924,0.3492,0.177643,31.051,-386.159636,-386.151556,-386.150612,-386.191656,8
7820,CC1CC(O)CCO1,1.6539,71.56,-0.2477,0.0792,0.3269,0.177837,31.566,-386.156503,-386.148374,-386.147429,-386.188528,8
7821,CC1CCCC(C)C1,0.1281,85.3,-0.2864,0.0851,0.3715,0.225305,34.296,-314.310943,-314.302314,-314.30137,-314.343317,8
7822,CC1CCCC(C)O1,1.0967,78.85,-0.2404,0.0888,0.3293,0.201087,32.942,-350.236262,-350.227824,-350.226879,-350.268541,8
7823,CC1CCCC(O)C1,1.4645,78.04,-0.2575,0.0796,0.3372,0.201881,33.066,-350.235726,-350.22736,-350.226416,-350.267895,8
7824,CC1CCOC(C)C1,1.1982,78.74,-0.2424,0.0885,0.331,0.20127,32.798,-350.232307,-350.223909,-350.222964,-350.264552,8
7825,CC1CCOC(C)O1,1.5649,71.8,-0.2549,0.0935,0.3484,0.177349,31.229,-386.162887,-386.154775,-386.153831,-386.194907,8
7826,CC1COCC(C)C1,1.2979,78.25,-0.2408,0.0847,0.3255,0.201475,32.723,-350.228072,-350.219648,-350.218704,-350.260359,8
7827,CC1COCC(C)O1,0.32,71.88,-0.231,0.0932,0.3242,0.17724,31.37,-386.151577,-386.143361,-386.142417,-386.183738,8
7828,CC1COCC(O)C1,0.3846,71.02,-0.2414,0.0716,0.3129,0.177994,31.528,-386.151422,-386.14326,-386.142316,-386.183493,8
7829,OC1CCCC(O)C1,2.8397,70.82,-0.2604,0.0732,0.3336,0.17836,31.886,-386.159742,-386.151625,-386.150681,-386.191715,8
7830,OC1COCC(O)C1,1.4901,63.86,-0.2435,0.063,0.3065,0.154618,30.264,-422.073967,-422.0661,-422.065156,-422.105782,8
7831,CC(C)CC1CC1C,0.0878,86.03,-0.2609,0.0843,0.3452,0.222121,37.216,-314.2718,-314.261774,-314.26083,-314.306835,8
7832,CC(C)CC1CC1O,1.3968,78.74,-0.2523,0.0791,0.3314,0.198719,35.843,-350.194597,-350.184958,-350.184014,-350.22911,8
7833,CC(C)CC1CN1C,1.19,82.44,-0.22,0.0831,0.3031,0.210525,36.117,-330.30275,-330.293065,-330.292121,-330.336936,8
7834,CC(C)CC1OC1C,1.6057,79.16,-0.2566,0.0834,0.34,0.198082,35.589,-350.199869,-350.190059,-350.189115,-350.234985,8
7835,CC(C)OC1CC1C,1.0611,79.2,-0.2291,0.0843,0.3134,0.197819,35.802,-350.193827,-350.184145,-350.183201,-350.228243,8
7836,CC(C)OC1CC1O,2.1273,71.9,-0.2275,0.0734,0.3008,0.174484,34.285,-386.115721,-386.10648,-386.105535,-386.149796,8
7837,CC(O)CC1CC1C,1.3853,78.67,-0.251,0.0724,0.3233,0.1984,36.111,-350.197427,-350.18757,-350.186625,-350.232519,8
7838,CC(O)CC1CC1O,1.8851,71.67,-0.2492,0.0749,0.3241,0.175181,34.668,-386.122218,-386.11284,-386.111896,-386.156541,8
7839,CC(O)CC1CN1C,2.5515,75.58,-0.2199,0.0682,0.2881,0.186878,34.967,-366.229466,-366.219959,-366.219015,-366.263823,8
7840,CC(O)CC1OC1C,1.7368,71.43,-0.2507,0.0652,0.316,0.174413,34.474,-386.126042,-386.116477,-386.115533,-386.160958,8
7841,CC(O)CN1CC1C,2.1023,75.82,-0.2283,0.0872,0.3155,0.187143,34.733,-366.23466,-366.22519,-366.224246,-366.269267,8
7842,CC(=N)OC1CC1O,2.1541,65.73,-0.2464,0.0233,0.2696,0.140102,31.342,-400.980272,-400.971583,-400.970639,-401.01391,8
7843,CC(=O)CC1CC1O,2.2227,68.5,-0.2384,-0.0044,0.234,0.150896,32.425,-384.9425,-384.933294,-384.93235,-384.977917,8
7844,CC(=O)NC1CC1O,3.954,67.2,-0.2305,0.0387,0.2692,0.140561,31.66,-401.011924,-401.002945,-401.002001,-401.046777,8
7845,CC(=O)OC1CC1O,1.2826,62.02,-0.2519,0.005,0.2569,0.127506,30.631,-420.887086,-420.878185,-420.877241,-420.922068,8
7846,CC1CC1CC(C)=O,2.7814,75.98,-0.2353,-0.0069,0.2284,0.174896,33.564,-349.017537,-349.008098,-349.007154,-349.052877,8
7847,CC1CC1CC(N)=O,3.8478,72.11,-0.2347,0.039,0.2737,0.164661,33.267,-365.09053,-365.081271,-365.080327,-365.125233,8
7848,CC1CC1NC(C)=O,3.2889,72.52,-0.2378,0.0326,0.2704,0.16406,33.029,-365.089093,-365.079761,-365.078816,-365.123944,8
7849,CC1CC1NC(N)=O,3.3467,68.6,-0.2401,0.0551,0.2952,0.154078,32.271,-381.150973,-381.142214,-381.14127,-381.184553,8
7850,CC1CC1OC(C)=N,1.2511,73.12,-0.2467,0.0327,0.2794,0.163911,32.513,-365.062772,-365.053724,-365.05278,-365.097052,8
7851,CC1CC1OC(C)=O,1.794,68.99,-0.2632,0.0162,0.2794,0.151465,31.674,-384.967743,-384.958678,-384.957734,-385.002724,8
7852,CC1CC1OC(N)=O,2.2648,64.93,-0.2592,0.056,0.3151,0.141251,31.247,-401.031981,-401.023314,-401.022369,-401.066077,8
7853,CC1CN1CC(C)=O,2.8691,72.77,-0.231,-0.0077,0.2233,0.162673,32.786,-365.051979,-365.042659,-365.041714,-365.087141,8
7854,CC1CN1CC(N)=O,3.7315,69.27,-0.2302,0.0417,0.2719,0.153142,32.003,-381.12773,-381.118877,-381.117933,-381.161754,8
7855,CC1NC1CC(C)=O,2.0881,72.55,-0.2375,-0.0082,0.2293,0.16321,32.884,-365.063729,-365.054344,-365.053399,-365.099058,8
7856,CC1NC1CC(N)=O,4.1365,69.03,-0.2326,0.0377,0.2703,0.154232,31.663,-381.137593,-381.12893,-381.127986,-381.171354,8
7857,CC1[NH2+]C1CC([O-])=O,5.994,65.07,-0.2505,0.0257,0.2762,0.142535,29.375,-401.018478,-401.010426,-401.009482,-401.051542,8
7858,CC1OC1CC(C)=O,3.4362,69.01,-0.248,-0.0138,0.2342,0.150419,32.136,-384.945985,-384.936734,-384.93579,-384.981156,8
7859,CC1OC1CC(N)=O,3.5275,65.33,-0.2402,0.0311,0.2714,0.141164,31.144,-401.020609,-401.011946,-401.011002,-401.054575,8
7860,CN1CC1CC(C)=O,3.5125,72.39,-0.2215,-0.0136,0.2079,0.162853,32.647,-365.049979,-365.040771,-365.039827,-365.084619,8
7861,CN1CC1CC(N)=O,2.7426,68.45,-0.2355,0.0328,0.2683,0.153248,32.051,-381.12148,-381.112645,-381.111701,-381.15534,8
7862,NC(=O)CC1CC1O,3.1336,64.85,-0.2407,0.0381,0.2788,0.140861,32.027,-401.013433,-401.004416,-401.003472,-401.048362,8
7863,NC(=O)NC1CC1O,3.9613,62.98,-0.2271,0.0616,0.2886,0.130401,31.075,-417.072993,-417.064532,-417.063588,-417.106567,8
7864,NC(=O)OC1CC1O,2.8575,58.37,-0.2462,0.0443,0.2905,0.117379,30.144,-436.951175,-436.942741,-436.941796,-436.985293,8
7865,[NH3+]C1CC1CC([O-])=O,6.5701,64.17,-0.2392,0.0354,0.2746,0.143682,28.998,-401.019554,-401.011875,-401.010931,-401.051672,8
7866,CC1=C(CC(=O)C1)C,3.0246,75.46,-0.2341,-0.012,0.2221,0.152144,30.978,-347.855425,-347.846988,-347.846044,-347.888374,8
7867,CC1=C(NC(=O)C1)C,3.7689,72.44,-0.2024,0.0074,0.2098,0.141516,30.565,-363.928472,-363.92014,-363.919196,-363.960978,8
7868,CC1=CC(=O)C(=N)N1,5.0989,68.75,-0.2291,-0.0742,0.1549,0.107672,27.182,-378.774219,-378.766723,-378.765778,-378.806104,8
7869,CC1=CC(=O)C(=O)C1,5.7453,67.19,-0.2295,-0.0872,0.1423,0.106266,26.654,-382.5917,-382.584341,-382.583396,-382.623543,8
7870,CC1=CC(=O)C(=O)N1,6.5175,63.54,-0.2372,-0.0868,0.1503,0.095146,26.432,-398.663468,-398.656148,-398.655204,-398.695124,8
7871,C1C(=CC(=O)C1=O)N,8.0803,66.07,-0.2161,-0.0622,0.1538,0.095433,26.834,-398.654194,-398.646691,-398.645747,-398.68643,8
7872,CC1=CC(=N)NC1=O,0.466,69.3,-0.2633,-0.072,0.1913,0.108181,26.778,-378.790076,-378.782735,-378.78179,-378.821799,8
7873,CC1=CC(=N)OC1=O,2.5759,65.24,-0.2838,-0.0855,0.1983,0.095837,25.287,-398.668483,-398.661483,-398.660538,-398.699895,8
7874,CC1=CC(=O)CC1=O,2.2051,66.96,-0.2464,-0.0872,0.1591,0.106252,26.68,-382.605379,-382.597908,-382.596964,-382.637616,8
7875,CC1=CC(=O)NC1=N,1.5759,68.51,-0.2616,-0.0727,0.189,0.108202,26.77,-378.790049,-378.782731,-378.781787,-378.821721,8
7876,CC1=CC(=O)NC1=O,1.9621,62.53,-0.266,-0.087,0.179,0.095907,25.832,-398.688281,-398.681108,-398.680164,-398.719898,8
7877,CC1=CC(=O)OC1=N,3.0177,64.48,-0.2832,-0.086,0.1972,0.095872,25.277,-398.668909,-398.661936,-398.660992,-398.700268,8
7878,NC1=CC(=N)NC1=O,1.5197,67.38,-0.2237,-0.0554,0.1683,0.09753,26.793,-394.846577,-394.839518,-394.838574,-394.87759,8
7879,NC1=CC(=N)OC1=O,3.7137,63.48,-0.2391,-0.068,0.1711,0.085133,25.363,-414.725133,-414.71838,-414.717436,-414.755886,8
7880,C1C(=O)C=C(C1=O)N,4.0541,65.61,-0.2357,-0.0713,0.1644,0.095663,26.588,-398.667582,-398.660235,-398.659291,-398.699577,8
7881,NC1=CC(=O)NC1=N,3.192,66.03,-0.2259,-0.0532,0.1727,0.097313,26.969,-394.849437,-394.842204,-394.84126,-394.880794,8
7882,C1=C(C(=O)NC1=O)N,3.5869,60.57,-0.2351,-0.0663,0.1687,0.084819,26.06,-414.748379,-414.741065,-414.740121,-414.780974,8
7883,NC1=CC(=O)OC1=N,4.7858,62.17,-0.2449,-0.0643,0.1806,0.084988,25.469,-414.729616,-414.722664,-414.72172,-414.76086,8
7884,CC1=CC(O)C(=O)C1,2.8844,67.32,-0.2482,-0.0267,0.2214,0.12926,29.151,-383.772508,-383.76462,-383.763676,-383.80477,8
7885,CC1=CC(O)C(=O)N1,3.5307,63.84,-0.2243,-0.0124,0.2119,0.11861,28.635,-399.844132,-399.836391,-399.835446,-399.876056,8
7886,CC1C=C(C)CC1=O,2.7283,74.68,-0.2369,-0.0143,0.2226,0.152646,30.626,-347.851074,-347.842782,-347.841838,-347.883852,8
7887,CC1C=C(C)NC1=O,3.5359,71.22,-0.2104,0.0049,0.2153,0.141914,30.224,-363.924846,-363.916665,-363.915721,-363.957227,8
7888,CC1N=C(C)NC1=N,3.6874,71.96,-0.2263,0.0042,0.2306,0.142682,30.093,-360.086317,-360.078129,-360.077185,-360.118763,8
7889,CC1N=C(C)NC1=O,2.978,66.76,-0.2407,-0.008,0.2327,0.130729,28.895,-379.990467,-379.982543,-379.981598,-380.022653,8
7890,CC1N=C(C)OC1=O,2.1839,62.56,-0.2663,-0.019,0.2472,0.118328,27.539,-399.868176,-399.860526,-399.859582,-399.900154,8
7891,CC1N=C(N)NC1=O,3.7362,63.46,-0.2335,0.0052,0.2387,0.12035,28.408,-396.0454,-396.037819,-396.036875,-396.077048,8
7892,CC1=CN(C(=O)C1)C,3.3043,73.04,-0.2011,0.0034,0.2045,0.141863,29.729,-363.919255,-363.911039,-363.910094,-363.951744,8
7893,CC1CC(=O)C(=N)N1,4.4334,67.67,-0.2331,-0.057,0.1761,0.131492,28.374,-379.963508,-379.955855,-379.954911,-379.996126,8
7894,CC1CC(=O)C(=N)O1,4.7894,64.15,-0.2566,-0.0669,0.1897,0.118697,27.21,-399.836216,-399.828816,-399.827872,-399.868219,8
7895,CC1CC(=O)C(=O)C1,4.641,65.46,-0.231,-0.0866,0.1445,0.129543,28.351,-383.785503,-383.77784,-383.776896,-383.817657,8
7896,CC1CC(=O)C(=O)N1,5.9515,63.02,-0.2343,-0.0616,0.1726,0.119209,27.462,-399.859868,-399.852386,-399.851442,-399.892037,8
7897,CC1CC(=O)C(=O)O1,5.3498,58.7,-0.2546,-0.082,0.1726,0.106515,26.325,-419.734453,-419.727169,-419.726225,-419.766461,8
7898,CC1OC(=N)C(=N)O1,4.5349,62.23,-0.2783,-0.0409,0.2374,0.107568,26.123,-415.887576,-415.880438,-415.879494,-415.919335,8
7899,CC1OC(=N)C(=O)O1,3.3302,56.72,-0.2839,-0.0611,0.2228,0.095771,25.038,-435.78991,-435.78298,-435.782036,-435.821388,8
7900,CC1OC(=O)C(=O)O1,4.8886,52.07,-0.2852,-0.0748,0.2104,0.083397,24.234,-455.685508,-455.678706,-455.677762,-455.716876,8
7901,CN1CC(=O)C(=O)C1,3.6292,61.4,-0.2128,-0.0938,0.1191,0.117904,27.384,-399.808083,-399.80054,-399.799596,-399.840263,8
7902,C1C(CC(=O)C1=O)O,4.318,58.45,-0.2377,-0.0915,0.1462,0.105986,27.123,-419.708318,-419.700947,-419.700003,-419.740209,8
7903,CC1=CC(O)CC1=O,2.1256,68.15,-0.2409,-0.0491,0.1917,0.129802,29.135,-383.78111,-383.773082,-383.772138,-383.813938,8
7904,CC1CC(=O)C(C)=C1,3.2273,75.67,-0.2341,-0.0372,0.1969,0.153275,30.373,-347.858893,-347.850573,-347.849629,-347.891952,8
7905,CC1CC(=O)C(N)=N1,0.7204,68.23,-0.2376,-0.0527,0.1849,0.131122,29.281,-379.971466,-379.963679,-379.962735,-380.003533,8
7906,CC1NC(=O)C(C)=C1,3.8476,71.95,-0.2395,-0.0176,0.2219,0.142175,30.04,-363.927675,-363.919419,-363.918475,-363.960474,8
7907,CC1OC(=N)C(C)=C1,3.0676,73.68,-0.2404,-0.0208,0.2197,0.142227,29.401,-363.905286,-363.897351,-363.896407,-363.937452,8
7908,CC1OC(=O)C(C)=C1,4.4663,67.99,-0.2645,-0.0344,0.2301,0.130049,28.426,-383.807142,-383.799323,-383.798379,-383.839323,8
7909,CC1=CC(=O)CC1O,4.6352,68.85,-0.2351,-0.0422,0.1929,0.129695,29.196,-383.780514,-383.772534,-383.771589,-383.812944,8
7910,CC1CC(=O)C=C1C,4.1679,75.97,-0.2298,-0.0364,0.1933,0.153411,30.273,-347.858579,-347.850416,-347.849472,-347.891272,8
7911,CC1CC(=O)C=C1N,5.968,73.54,-0.2143,-0.0077,0.2065,0.142963,30.214,-363.917646,-363.909669,-363.908725,-363.949959,8
7912,CC1NC(=O)C=C1C,4.7081,71.82,-0.2366,-0.0198,0.2169,0.142187,30.014,-363.926337,-363.918118,-363.917174,-363.959241,8
7913,CC1NC(=O)C=C1N,5.9986,68.95,-0.2198,0.0013,0.2211,0.131788,29.762,-379.979696,-379.971898,-379.970954,-380.011405,8
7914,CC1OC(=N)C=C1C,3.9663,74.41,-0.2377,-0.0218,0.2159,0.142311,29.331,-363.904377,-363.896517,-363.895573,-363.936372,8
7915,CC1OC(=N)C=C1N,5.3457,71.53,-0.2121,0.0013,0.2135,0.131638,29.259,-379.957341,-379.949711,-379.948766,-379.988923,8
7916,CC1OC(=O)C=C1C,5.3377,68.05,-0.2616,-0.0358,0.2258,0.130183,28.339,-383.806707,-383.798997,-383.798053,-383.838636,8
7917,CC1OC(=O)C=C1N,6.8474,65.31,-0.233,-0.0101,0.2229,0.119443,28.388,-399.862198,-399.854667,-399.853723,-399.893742,8
7918,NC1=CC(=O)CC1O,4.7644,66.57,-0.2225,-0.0188,0.2036,0.119854,28.524,-399.842887,-399.835414,-399.83447,-399.874647,8
7919,CC1CC(=N)NC1=O,0.5002,67.66,-0.256,-0.0061,0.2499,0.132144,27.87,-379.990533,-379.983043,-379.982099,-380.022645,8
7920,CC1CC(=N)OC1=O,2.5294,62.84,-0.277,-0.0143,0.2627,0.119363,26.812,-399.865456,-399.85814,-399.857196,-399.897399,8
7921,CC1CC(=O)CC1=O,1.7027,64.63,-0.2417,-0.0419,0.1997,0.128914,28.588,-383.797226,-383.789361,-383.788417,-383.83032,8
7922,CC1CC(=O)NC1=N,0.8327,67.4,-0.2553,-0.0057,0.2496,0.132115,27.872,-379.990485,-379.983004,-379.982059,-380.022702,8
7923,CC1CC(=O)NC1=O,1.9064,62.2,-0.2574,-0.0187,0.2387,0.119934,26.874,-399.893404,-399.886064,-399.88512,-399.925547,8
7924,CC1CC(=O)OC1=N,2.5932,62.61,-0.2764,-0.0138,0.2626,0.119388,26.796,-399.865422,-399.858131,-399.857187,-399.897362,8
7925,CC1NC(=N)NC1=O,0.966,64.34,-0.2364,-0.0013,0.2351,0.120509,27.959,-396.04591,-396.0384,-396.037456,-396.077723,8
7926,CC1NC(=O)CC1=O,2.6043,61.97,-0.2464,-0.0385,0.2079,0.118592,27.747,-399.869238,-399.86162,-399.860676,-399.901717,8
7927,CC1NC(=O)NC1=N,1.3643,63.73,-0.2507,0.0066,0.2573,0.120557,27.927,-396.052245,-396.044636,-396.043692,-396.084509,8
7928,CC1NC(=O)NC1=O,2.4849,58.87,-0.2631,-0.0085,0.2546,0.108464,26.807,-415.955247,-415.947884,-415.94694,-415.987085,8
7929,CC1NC(=O)OC1=N,3.3771,59.55,-0.2751,-0.0037,0.2714,0.10813,26.489,-415.928517,-415.921208,-415.920264,-415.960555,8
7930,CC1OC(=N)CC1=O,1.688,62.96,-0.2596,-0.0429,0.2167,0.118129,27.435,-399.843051,-399.835476,-399.834532,-399.875647,8
7931,CC1OC(=N)NC1=N,0.6639,65.78,-0.2471,0.0057,0.2527,0.12039,27.414,-396.024741,-396.017384,-396.01644,-396.056505,8
7932,CC1OC(=N)NC1=O,1.6792,60.73,-0.2635,-0.0096,0.2538,0.108326,26.276,-415.927298,-415.920163,-415.919218,-415.958828,8
7933,CC1OC(=O)CC1=O,1.8916,57.9,-0.261,-0.0505,0.2105,0.105967,26.502,-419.744533,-419.737133,-419.736189,-419.776919,8
7934,CC1OC(=O)NC1=N,2.3469,60.06,-0.2731,-0.0059,0.2672,0.108452,26.206,-415.930104,-415.922965,-415.922021,-415.961698,8
7935,CC1OC(=O)OC1=N,2.8186,55.82,-0.2971,-0.0168,0.2803,0.095859,24.883,-435.804212,-435.797308,-435.796364,-435.835686,8
7936,CN1CC(=N)NC1=O,1.012,64.91,-0.2414,0.0061,0.2475,0.120524,27.322,-396.04595,-396.038249,-396.037305,-396.078393,8
7937,CN1CC(=N)OC1=O,3.2435,60.46,-0.2627,-0.0039,0.2588,0.108174,25.869,-415.922125,-415.914761,-415.913816,-415.954165,8
7938,CN1CC(=O)CC1=O,2.4227,62.77,-0.2469,-0.0376,0.2094,0.118487,27.266,-399.863838,-399.856153,-399.855209,-399.896355,8
7939,CN1CC(=O)NC1=N,0.9727,65.09,-0.2271,-0.0009,0.2262,0.12009,27.532,-396.039198,-396.031361,-396.030417,-396.07255,8
7940,CN1CC(=O)NC1=O,2.4525,59.66,-0.2556,-0.0083,0.2472,0.108474,26.202,-415.948845,-415.941417,-415.940473,-415.980929,8
7941,NC1CC(=N)OC1=O,1.3634,59.29,-0.2597,-0.0191,0.2406,0.108578,26.377,-415.907199,-415.900007,-415.899063,-415.93892,8
7942,NC1CC(=O)NC1=O,0.8928,58.76,-0.2502,-0.0238,0.2264,0.109153,26.409,-415.935292,-415.928084,-415.92714,-415.967164,8
7943,NC1CC(=O)OC1=N,1.8186,58.99,-0.2621,-0.0177,0.2445,0.108594,26.366,-415.90782,-415.900634,-415.899689,-415.939564,8
7944,OC1CC(=N)NC1=O,1.5514,60.59,-0.2632,-0.0168,0.2464,0.108658,26.445,-415.912278,-415.905193,-415.904248,-415.943828,8
7945,OC1CC(=N)OC1=O,1.1167,55.8,-0.2831,-0.0256,0.2575,0.095766,25.478,-435.785849,-435.778889,-435.777944,-435.817325,8
7946,OC1CC(=O)CC1=O,1.0147,57.81,-0.2545,-0.0541,0.2004,0.105671,26.973,-419.720766,-419.713464,-419.712519,-419.75272,8
7947,OC1CC(=O)NC1=N,1.8839,60.38,-0.2628,-0.0159,0.2469,0.108678,26.419,-415.914166,-415.907123,-415.906178,-415.945689,8
7948,OC1CC(=O)NC1=O,0.8413,55.28,-0.2652,-0.0297,0.2354,0.096407,25.473,-435.814704,-435.807766,-435.806822,-435.846217,8
7949,OC1CC(=O)OC1=N,1.2309,55.61,-0.2834,-0.0238,0.2596,0.095792,25.454,-435.787686,-435.780758,-435.779814,-435.819162,8
7950,CC1CC(=N)OC1C,3.3554,72.51,-0.2519,0.0348,0.2867,0.166203,30.738,-365.099741,-365.091678,-365.090734,-365.131931,8
7951,CC1CC(=O)CC1C,2.963,74.26,-0.2333,-0.0113,0.222,0.176757,31.899,-349.050609,-349.042276,-349.041332,-349.083194,8
7952,CC1CC(=O)CC1O,2.3433,67.19,-0.2369,-0.0166,0.2203,0.153158,30.748,-384.975105,-384.966971,-384.966027,-385.007583,8
7953,CC1CC(=O)CN1C,2.5073,70.94,-0.2107,-0.017,0.1936,0.164857,31.09,-365.081091,-365.072763,-365.071818,-365.114022,8
7954,CC1CC(=O)NC1C,3.9352,71.43,-0.2348,0.0386,0.2734,0.166526,31.044,-365.123696,-365.115575,-365.114631,-365.155929,8
7955,CC1CC(=O)OC1C,4.4992,67.3,-0.26,0.0185,0.2785,0.154047,29.782,-385.002177,-384.994273,-384.993329,-385.034262,8
7956,CC1NC(=O)CC1O,2.9952,64.67,-0.2434,0.0259,0.2694,0.142865,29.777,-401.049763,-401.041889,-401.040945,-401.081822,8
7957,CC1NC(=O)NC1C,4.13,67.98,-0.2428,0.0613,0.3042,0.155668,30.276,-381.183916,-381.176039,-381.175094,-381.215724,8
7958,CC1NC(=O)OC1C,5.0233,64.15,-0.2589,0.0541,0.313,0.143138,29.057,-401.064309,-401.056584,-401.055639,-401.096178,8
7959,CC1OC(=N)CC1O,2.6938,65.52,-0.2559,0.0294,0.2854,0.142469,29.633,-401.022906,-401.014996,-401.014051,-401.055073,8
7960,CC1OC(=N)OC1C,4.5723,65.59,-0.2499,0.0581,0.308,0.14249,28.964,-401.034,-401.026249,-401.025305,-401.066031,8
7961,CC1OC(=O)CC1O,4.1187,60.44,-0.261,0.0132,0.2742,0.130295,28.686,-420.925202,-420.917447,-420.916503,-420.957276,8
7962,CC1OC(=O)OC1C,5.3549,60.51,-0.2857,0.0438,0.3295,0.130583,27.798,-420.942375,-420.934816,-420.933871,-420.9743,8
7963,OC1CC(=O)CC1O,3.3014,60.31,-0.2416,-0.0184,0.2232,0.130001,29.073,-420.904476,-420.89679,-420.895846,-420.936509,8
7964,CC1=C(C)CC(O)C1,1.819,78.16,-0.2251,0.0299,0.255,0.176361,33.017,-349.032624,-349.023863,-349.022918,-349.065496,8
7965,CC1CC(C)=C(C)C1,0.1439,85.76,-0.2145,0.039,0.2534,0.19968,34.435,-313.107591,-313.098416,-313.097472,-313.140908,8
7966,CC1=CC(=O)C(O)C1,3.7679,68.96,-0.2417,-0.0485,0.1932,0.130106,28.657,-383.783498,-383.775755,-383.774811,-383.815613,8
7967,CC1CC(C)=CC1=O,3.9776,76.02,-0.2298,-0.0366,0.1932,0.153381,30.242,-347.860285,-347.85206,-347.851115,-347.893104,8
7968,CC1CC(N)=CC1=O,5.8174,73.8,-0.2149,-0.0083,0.2066,0.142953,30.179,-363.919276,-363.911268,-363.910323,-363.95161,8
7969,CC1=CC(=O)N(C1)C,4.4373,72.86,-0.2322,-0.0208,0.2114,0.1422,29.349,-363.922029,-363.913821,-363.912877,-363.954641,8
7970,CN1CC(=CC1=O)N,5.6511,70.18,-0.2143,0.0003,0.2146,0.131535,29.223,-379.975008,-379.966996,-379.966052,-380.007485,8
7971,NC1=CC(=O)C(O)C1,5.8658,66.79,-0.2266,-0.0187,0.2078,0.119699,28.567,-399.844282,-399.836723,-399.835779,-399.876006,8
7972,CC1=CC(O)C(O)C1,2.8901,69.92,-0.2497,0.0042,0.2539,0.153812,30.954,-384.955951,-384.947845,-384.946901,-384.988229,8
7973,CC1C=C(C)CC1O,1.653,77.45,-0.2343,0.0241,0.2584,0.176677,32.748,-349.02749,-349.018919,-349.017975,-349.060027,8
7974,CC1CC(C)=CC1C,0.2404,84.36,-0.2247,0.0338,0.2585,0.200129,34.125,-313.100464,-313.091553,-313.090609,-313.133311,8
7975,CC1CC(C)=CC1O,2.0091,77.19,-0.2404,0.0168,0.2572,0.176749,32.857,-349.028156,-349.019466,-349.018522,-349.060957,8
7976,CC1OC(C)=NC1C,1.3529,72.46,-0.2373,0.0319,0.2692,0.165035,31.534,-365.102307,-365.093699,-365.092755,-365.135536,8
7977,CC1OC(N)=NC1C,1.5771,68.94,-0.2189,0.059,0.2779,0.154768,31.002,-381.158262,-381.150079,-381.149135,-381.190627,8
7978,CC1CC(=O)C(C)O1,1.7902,67.58,-0.244,-0.0248,0.2192,0.152609,30.436,-384.974642,-384.966397,-384.965453,-385.007501,8
7979,CC1CC(C)C(=N)O1,3.1047,72.14,-0.2508,0.0323,0.2831,0.166313,30.661,-365.099498,-365.091291,-365.090347,-365.132255,8
7980,CC1CC(C)C(=O)C1,2.7732,75.02,-0.2335,-0.0117,0.2218,0.176666,31.956,-349.054775,-349.046294,-349.04535,-349.087607,8
7981,CC1CC(C)C(=O)N1,3.7584,72.24,-0.2355,0.0373,0.2727,0.166365,31.111,-365.127497,-365.119206,-365.118262,-365.160086,8
7982,CC1CC(C)C(=O)O1,4.2328,67.97,-0.2604,0.017,0.2774,0.153909,29.826,-385.00595,-384.9979,-384.996956,-385.038359,8
7983,CC1CC(N)C(=O)O1,3.3158,64.25,-0.242,0.0117,0.2537,0.143212,29.343,-401.048349,-401.040413,-401.039469,-401.080613,8
7984,CC1CC(O)C(=N)O1,2.8907,65.76,-0.266,0.0212,0.2871,0.142743,29.282,-401.027851,-401.020106,-401.019162,-401.059835,8
7985,CC1CC(O)C(=O)C1,2.8228,67.74,-0.25,-0.0269,0.2231,0.153445,30.348,-384.978438,-384.970437,-384.969493,-385.01072,8
7986,CC1CC(O)C(=O)N1,3.9335,64.97,-0.2492,0.0259,0.275,0.143141,29.532,-401.051579,-401.04375,-401.042806,-401.083671,8
7987,CC1CC(O)C(=O)O1,3.4661,60.83,-0.2706,0.0037,0.2743,0.130547,28.343,-420.928348,-420.920722,-420.919778,-420.960281,8
7988,CC1CC(O)CC1=O,2.2125,67.78,-0.2368,-0.0167,0.2202,0.153179,30.739,-384.977578,-384.96937,-384.968425,-385.010195,8
7989,CC1CN(C)C(=O)C1,3.6886,72.89,-0.233,0.0379,0.2709,0.166298,30.659,-365.12165,-365.11326,-365.112316,-365.154406,8
7990,CC1CN(C)C(=O)N1,3.9038,68.94,-0.2306,0.0624,0.293,0.155409,29.9,-381.180141,-381.171998,-381.171054,-381.212526,8
7991,CC1CN(C)C(=O)O1,4.7863,65.42,-0.2449,0.0569,0.3018,0.142759,28.781,-401.060645,-401.052571,-401.051627,-401.093275,8
7992,CC1CN(C)CC1=O,2.1869,70.7,-0.2077,-0.0185,0.1892,0.165279,30.89,-365.077596,-365.069227,-365.068283,-365.110569,8
7993,CC1OC(C)C(=N)O1,1.9482,66.15,-0.2665,0.0239,0.2904,0.141793,29.308,-401.030879,-401.02291,-401.021966,-401.063237,8
7994,CC1OC(C)C(=O)O1,2.9183,61.28,-0.2676,0.0056,0.2732,0.129549,28.379,-420.932076,-420.924227,-420.923282,-420.964408,8
7995,CN1CC(O)C(=O)C1,1.035,63.82,-0.2137,-0.0333,0.1804,0.141936,29.382,-401.000635,-400.992685,-400.991741,-401.033397,8
7996,CN1CC(O)CC1=O,3.2876,65.59,-0.236,0.0364,0.2724,0.142831,29.256,-401.044455,-401.036412,-401.035468,-401.076939,8
7997,OC1CC(O)C(=O)C1,3.1877,60.64,-0.2523,-0.031,0.2212,0.129755,29.233,-420.90045,-420.892661,-420.891717,-420.932633,8
7998,CC1=CC(O)CC1O,1.4192,70.15,-0.2484,0.0095,0.2579,0.153204,31.648,-384.952817,-384.944358,-384.943413,-384.985672,8
7999,CC1CC(C)C(C)=C1,0.3106,85.04,-0.2244,0.0337,0.2581,0.199929,34.209,-313.102562,-313.093549,-313.092605,-313.135703,8
8000,CC1CC(O)C(C)=C1,1.3893,77.67,-0.236,0.0227,0.2588,0.176551,32.928,-349.028396,-349.019632,-349.018688,-349.061493,8
8001,CC1CC(O)C=C1C,2.0357,77.38,-0.2356,0.0198,0.2554,0.176581,32.93,-349.027551,-349.018819,-349.017875,-349.06059,8
8002,CC1OC(C)C(C)=C1,1.5606,78.16,-0.2253,0.0243,0.2496,0.175717,32.787,-349.028927,-349.020107,-349.019163,-349.062025,8
8003,CC1CC(C)C(C)C1,0.2039,84.66,-0.2943,0.0774,0.3716,0.224231,35.327,-314.301013,-314.291881,-314.290936,-314.334697,8
8004,CC1CC(C)C(C)O1,1.436,78.07,-0.237,0.0813,0.3183,0.200077,33.944,-350.230344,-350.221418,-350.220474,-350.263568,8
8005,CC1CC(C)C(O)C1,1.3484,77.42,-0.2589,0.0679,0.3268,0.200746,34.062,-350.228763,-350.219874,-350.218929,-350.262005,8
8006,CC1CC(O)C(C)O1,2.539,70.99,-0.2372,0.0657,0.3029,0.17648,32.649,-386.155584,-386.146924,-386.14598,-386.188475,8
8007,CC1CC(O)C(O)C1,0.789,70.36,-0.2515,0.0653,0.3168,0.177552,32.474,-386.156307,-386.1477,-386.146755,-386.189789,8
8008,CC1CC(O)CC1C,1.4153,77.1,-0.2563,0.0735,0.3298,0.200852,34.031,-350.225669,-350.216868,-350.215924,-350.258583,8
8009,CC1CC(O)CC1O,2.5068,70.09,-0.2477,0.0616,0.3094,0.178193,31.88,-386.157771,-386.149667,-386.148723,-386.189936,8
8010,CC1OC(C)C(C)O1,1.0565,71.29,-0.2486,0.0883,0.3368,0.175998,32.39,-386.162313,-386.153602,-386.152657,-386.195467,8
8011,OC1CC(O)C(O)C1,2.7062,62.62,-0.2486,0.0448,0.2934,0.154758,30.743,-422.082871,-422.075049,-422.074104,-422.114719,8
8012,CC12CC(=O)C1CO2,2.2543,64.74,-0.2459,-0.0282,0.2177,0.129125,27.676,-383.729194,-383.721861,-383.720916,-383.760771,8
8013,CC12CCC1C(=N)O2,2.9839,69.51,-0.2553,0.0284,0.2836,0.142564,28.034,-363.858705,-363.851457,-363.850513,-363.889979,8
8014,CC12CCC1C(=O)C2,3.0194,71.74,-0.2352,-0.0176,0.2176,0.153193,29.184,-347.805109,-347.797511,-347.796567,-347.837108,8
8015,CC12CCC1C(=O)N2,3.8927,68.46,-0.2392,0.0303,0.2696,0.142725,28.341,-363.879023,-363.871691,-363.870747,-363.910351,8
8016,CC12CCC1C(=O)O2,4.3314,64.25,-0.2667,0.0109,0.2777,0.130596,26.987,-383.763159,-383.756079,-383.755135,-383.794322,8
8017,CC12CCN1C(=O)C2,3.7854,68.13,-0.2376,-0.0008,0.2367,0.142373,27.951,-363.861603,-363.854349,-363.853405,-363.892844,8
8018,CC12CNC1C(=N)O2,3.8313,66.08,-0.2345,0.0194,0.2539,0.130992,27.502,-379.890505,-379.883323,-379.882378,-379.921699,8
8019,CC12CNC1C(=O)O2,5.1998,60.75,-0.2383,0.0028,0.2411,0.119033,26.462,-399.79434,-399.787329,-399.786385,-399.825415,8
8020,CC12COC1C(=N)N2,4.2406,66.95,-0.2337,0.0165,0.2502,0.13078,27.69,-379.887032,-379.879804,-379.87886,-379.918203,8
8021,CC12COC1C(=N)O2,3.5145,62.67,-0.2595,0.0036,0.2631,0.118617,26.34,-399.771385,-399.764411,-399.763467,-399.802424,8
8022,CC12COC1C(=O)C2,3.8424,64.74,-0.2341,-0.035,0.1992,0.129437,27.471,-383.719945,-383.712624,-383.71168,-383.75154,8
8023,CC12COC1C(=O)N2,4.6781,61.57,-0.2379,0.0083,0.2462,0.118784,26.679,-399.792159,-399.785086,-399.784142,-399.823262,8
8024,CC12COC1C(=O)O2,4.4305,57.36,-0.2603,-0.0138,0.2466,0.106631,25.321,-419.674161,-419.667347,-419.666403,-419.705106,8
8025,OC12CCC1C(=O)C2,3.3263,64.6,-0.2383,-0.0204,0.2179,0.12941,28.154,-383.729868,-383.722493,-383.721548,-383.761628,8
8026,OC12CNC1C(=O)C2,3.5705,61.16,-0.2245,-0.0229,0.2015,0.117987,27.611,-399.763364,-399.75608,-399.755136,-399.794824,8
8027,OC12COC1C(=O)C2,4.0112,57.72,-0.2391,-0.0391,0.2001,0.105516,26.482,-419.642521,-419.635389,-419.634445,-419.673957,8
8028,CC12CC(O)C1CO2,1.174,66.89,-0.2442,0.0659,0.31,0.153093,29.802,-384.908087,-384.900251,-384.899307,-384.940647,8
8029,CC12CCC1C(O)C2,1.3557,74.42,-0.2467,0.0737,0.3205,0.17705,31.422,-348.982143,-348.974102,-348.973158,-349.014187,8
8030,CC12COC1C(O)C2,3.0439,67.54,-0.2393,0.0589,0.2981,0.153093,29.721,-384.900171,-384.892313,-384.891368,-384.932218,8
8031,CC1CC2(C)CCC12,0.1566,81.65,-0.255,0.0836,0.3387,0.200588,32.632,-313.056139,-313.047857,-313.046913,-313.08837,8
8032,CC1CC2(C)COC12,1.7694,74.56,-0.2386,0.0723,0.3109,0.176844,30.858,-348.9808,-348.972759,-348.971815,-349.012874,8
8033,CC1CC2(C)OCC12,1.7188,74.42,-0.2353,0.0796,0.3148,0.176641,31.048,-348.982744,-348.974665,-348.973721,-349.015069,8
8034,CC1CC2(O)CCC12,1.1851,74.38,-0.2429,0.0785,0.3213,0.176754,31.665,-348.982303,-348.974199,-348.973254,-349.014398,8
8035,CC1CC2(O)COC12,2.367,67.2,-0.2411,0.06,0.3012,0.153199,29.725,-384.905838,-384.898079,-384.897135,-384.937709,8
8036,CC1OC2(C)CCC12,1.5145,74.54,-0.2336,0.0833,0.3169,0.176493,31.196,-348.987775,-348.979719,-348.978775,-349.019897,8
8037,CC1OC2(C)COC12,1.3422,67.59,-0.2414,0.0627,0.3042,0.152706,29.449,-384.909667,-384.901893,-384.900949,-384.941409,8
8038,CN1CC2(C)OCC12,2.066,72.2,-0.2095,0.0764,0.2859,0.16453,30.283,-365.015739,-365.007738,-365.006793,-365.047745,8
8039,CN1CC2(O)CCC12,0.9344,72.28,-0.2068,0.0721,0.2789,0.164728,30.822,-365.01676,-365.008678,-365.007734,-365.048872,8
8040,OC1CC2(O)CCC12,2.1803,66.85,-0.2491,0.0654,0.3145,0.153202,30.466,-384.907928,-384.900089,-384.899145,-384.939766,8
8041,OC1CC2(O)COC12,3.4739,60.42,-0.241,0.0513,0.2923,0.129274,28.727,-420.823795,-420.816109,-420.815164,-420.855752,8
8042,CC12CC(C1)C2C#C,0.6866,78.89,-0.251,0.046,0.297,0.15333,29.983,-310.593413,-310.585842,-310.584898,-310.624793,8
8043,CC12CC(C1)C2C#N,4.1177,73.31,-0.2995,0.0255,0.3251,0.143151,27.85,-326.702028,-326.694826,-326.693882,-326.733232,8
8044,CC12CC(N1)C2C#N,5.4159,70.08,-0.2539,0.0252,0.2791,0.131502,27.244,-342.734867,-342.727733,-342.726789,-342.766043,8
8045,CC12CC(O1)C2C#C,1.897,71.49,-0.2397,0.0391,0.2788,0.128436,29.077,-346.506555,-346.499036,-346.498092,-346.537967,8
8046,CC12CC(O1)C2C#N,4.8821,66.1,-0.2604,0.0172,0.2776,0.118193,26.975,-362.614062,-362.606917,-362.605973,-362.645275,8
8047,CC12CN(C1)C2C#C,2.0585,75.31,-0.2303,0.0255,0.2557,0.141603,29.215,-326.615703,-326.608223,-326.607279,-326.64706,8
8048,CC12CN(C1)C2C#N,4.4866,69.73,-0.2526,0.0035,0.2561,0.131318,27.153,-342.721952,-342.714827,-342.713883,-342.753136,8
8049,NC12CN(C1)C2C#N,4.4353,66.27,-0.2557,0.0024,0.2582,0.120429,26.774,-358.769334,-358.762347,-358.761403,-358.800367,8
8050,OC12CC(C1)C2C#C,1.7942,71.39,-0.2523,0.0469,0.2991,0.129708,28.838,-346.519286,-346.511968,-346.511024,-346.550453,8
8051,OC12CC(C1)C2C#N,4.9379,65.92,-0.2821,0.026,0.3081,0.119468,26.728,-362.627443,-362.620474,-362.619529,-362.65847,8
8052,OC12CN(C1)C2C#C,2.0032,68.2,-0.2474,0.024,0.2713,0.118001,28.026,-362.544139,-362.536919,-362.535975,-362.575272,8
8053,OC12CN(C1)C2C#N,4.9857,62.71,-0.2714,0.0016,0.273,0.107675,25.975,-378.64973,-378.642856,-378.641912,-378.680703,8
8054,CC12CC(C1)C2C=O,2.6558,73.2,-0.2442,-0.0262,0.218,0.153364,28.726,-347.767548,-347.760006,-347.759062,-347.799317,8
8055,CC12CC(C1)N2C=O,4.1859,70.64,-0.2326,0.0153,0.248,0.141939,27.977,-363.821522,-363.814159,-363.813215,-363.853003,8
8056,CC12CC(O1)C2C=O,2.9536,66.09,-0.2342,-0.0289,0.2052,0.128622,27.933,-383.684576,-383.677094,-383.67615,-383.716406,8
8057,CC12CN(C1)C2C=O,3.7599,69.7,-0.2374,-0.0353,0.2021,0.141652,27.968,-363.788925,-363.781509,-363.780565,-363.820556,8
8058,OC12CC(C1)C2C=O,2.8481,65.56,-0.2447,-0.0257,0.2189,0.129804,27.553,-383.694546,-383.687257,-383.686313,-383.726124,8
8059,OC12CN(C1)C2C=O,3.5399,62.39,-0.2529,-0.0355,0.2174,0.118094,26.76,-399.718288,-399.711135,-399.710191,-399.749697,8
8060,CC12CC(C1)C2CO,1.2681,75.88,-0.2618,0.0733,0.3352,0.177309,31.231,-348.95224,-348.944127,-348.943183,-348.984593,8
8061,CC12CC(O1)C2CO,1.6009,68.13,-0.2348,0.0683,0.303,0.152605,30.357,-384.87054,-384.8625,-384.861555,-384.902861,8
8062,CC12CN(C1)C2CO,2.8358,71.83,-0.236,0.0671,0.3031,0.166171,30.1,-364.979117,-364.971278,-364.970334,-365.011301,8
8063,CCC1C2CC1(C)C2,0.2507,82.97,-0.2821,0.095,0.3771,0.200588,32.583,-313.032156,-313.023767,-313.022823,-313.064862,8
8064,CCC1C2CC1(C)O2,1.9562,75.38,-0.2288,0.0855,0.3143,0.175899,31.66,-348.94799,-348.939674,-348.938729,-348.980705,8
8065,CCC1C2CC1(O)C2,1.166,75.44,-0.2567,0.0809,0.3376,0.177151,31.378,-348.959701,-348.951621,-348.950677,-348.992118,8
8066,CCC1N2CC1(O)C2,1.5352,72.09,-0.2402,0.0702,0.3104,0.16561,30.548,-364.987751,-364.979786,-364.978842,-365.020064,8
8067,COC1C2CC1(C)C2,0.84,76.29,-0.2477,0.0991,0.3468,0.176707,30.928,-348.952387,-348.944243,-348.943298,-348.984766,8
8068,COC1C2CC1(C)O2,1.5731,68.93,-0.2336,0.0797,0.3133,0.151933,30.018,-384.866965,-384.858857,-384.857913,-384.899483,8
8069,COC1C2CC1(O)C2,1.7307,68.57,-0.251,0.0849,0.3359,0.153323,29.669,-384.879764,-384.871963,-384.871019,-384.911817,8
8070,OCC1C2CC1(O)C2,3.0279,67.89,-0.2525,0.0658,0.3183,0.154455,29.618,-384.881947,-384.874396,-384.873451,-384.913624,8
8071,OCC1N2CC1(O)C2,3.1848,64.69,-0.2533,0.0584,0.3117,0.142644,28.911,-400.908589,-400.901046,-400.900102,-400.940504,8
8072,CC12CC(C1)C=CC2,0.2122,78.94,-0.2298,0.0251,0.2549,0.179287,29.015,-311.875552,-311.868658,-311.867714,-311.905859,8
8073,CC12CC(C1)N=CO2,2.1972,67.35,-0.2459,0.0203,0.2662,0.144132,26.421,-363.867396,-363.860916,-363.859972,-363.897469,8
8074,CC12CC(O1)C=CC2,1.6301,71.43,-0.2314,0.0102,0.2416,0.15499,27.756,-347.799616,-347.792863,-347.791919,-347.8299,8
8075,OC12CC(C1)C=CC2,1.2584,71.67,-0.235,0.0197,0.2548,0.155735,27.85,-347.803636,-347.797014,-347.79607,-347.833719,8
8076,CC12CC(C1)CC=C2,0.1782,79.27,-0.2294,0.0245,0.254,0.179164,29.106,-311.87538,-311.868437,-311.867493,-311.905747,8
8077,CC12CC(C1)OC=N2,1.8188,67.43,-0.2465,0.0191,0.2656,0.144135,26.406,-363.865648,-363.859185,-363.858241,-363.895701,8
8078,CC12CC(CC=C1)O2,1.5644,71.77,-0.2311,0.0106,0.2417,0.154958,27.791,-347.799646,-347.792881,-347.791937,-347.829934,8
8079,OC12CC(C1)CC=C2,1.3898,71.69,-0.2327,0.0179,0.2506,0.155528,27.985,-347.801989,-347.795317,-347.794372,-347.832125,8
8080,OC12CN(C1)CC=C2,2.0299,68.23,-0.2111,0.0102,0.2213,0.143779,27.183,-363.82751,-363.820952,-363.820008,-363.857571,8
8081,CC12CC(C1)CCC2,0.1006,80.89,-0.2716,0.0793,0.3509,0.203232,30.522,-313.08212,-313.074789,-313.073844,-313.112941,8
8082,CC12CC(C1)CCO2,1.2498,74.17,-0.2331,0.0826,0.3157,0.179007,29.189,-349.002302,-348.995205,-348.994261,-349.032932,8
8083,CC12CC(C1)COC2,1.3655,74.21,-0.2443,0.0833,0.3276,0.179197,28.897,-349.000338,-348.993223,-348.992279,-349.031061,8
8084,CC12CC(C1)OCC2,1.4464,73.99,-0.2341,0.0811,0.3152,0.179172,29.065,-348.999305,-348.992246,-348.991302,-349.029902,8
8085,CC12CC(C1)OCO2,1.6212,66.96,-0.2412,0.0874,0.3287,0.155083,27.633,-384.923926,-384.917153,-384.916209,-384.954277,8
8086,CC12CC(CCC1)O2,1.588,73.67,-0.2321,0.0838,0.3159,0.17917,29.167,-349.012508,-349.005392,-349.004448,-349.043184,8
8087,CC12CC(COC1)O2,1.2981,66.99,-0.2317,0.0925,0.3242,0.154975,27.629,-384.928284,-384.921369,-384.920425,-384.958864,8
8088,CC12CN(C1)CCO2,0.344,70.58,-0.2082,0.0802,0.2883,0.167262,28.383,-365.027851,-365.020844,-365.0199,-365.058469,8
8089,OC12CC(C1)CCC2,1.4683,73.54,-0.2502,0.0737,0.3239,0.179662,29.39,-349.010488,-349.003413,-349.002469,-349.041099,8
8090,OC12CC(C1)COC2,0.6847,66.9,-0.246,0.0719,0.3178,0.155658,27.714,-384.927113,-384.920313,-384.919369,-384.957538,8
8091,OC12CC(C1)OCC2,1.2833,66.73,-0.2393,0.0748,0.3141,0.155594,27.928,-384.926828,-384.920025,-384.919081,-384.957219,8
8092,CC12CC(=O)C1C2O,3.2171,66.01,-0.2369,-0.0059,0.2311,0.129078,29.243,-383.731839,-383.724117,-383.723173,-383.763584,8
8093,CC12NC(=O)C1C2O,3.5981,61.97,-0.2453,0.008,0.2533,0.118153,28.362,-399.791422,-399.783908,-399.782963,-399.822863,8
8094,CC12OC(=N)C1C2O,2.9357,63.34,-0.2517,0.0141,0.2658,0.117839,28.215,-399.769728,-399.762315,-399.761371,-399.801086,8
8095,CC12OC(=O)C1C2O,4.6562,58.36,-0.2735,0.0016,0.2752,0.105585,27.343,-419.671037,-419.663669,-419.662725,-419.702448,8
8096,CC1C2C(=N)OC12C,3.0395,70.63,-0.2546,0.0228,0.2774,0.141335,29.626,-363.847564,-363.839739,-363.838795,-363.879327,8
8097,CC1C2C(=O)CC12C,3.5303,73.15,-0.2354,-0.0053,0.2301,0.152734,30.477,-347.806692,-347.798697,-347.797752,-347.838669,8
8098,CC1C2C(=O)CC12O,4.1135,66.11,-0.2359,-0.0074,0.2286,0.128667,29.578,-383.727546,-383.71968,-383.718735,-383.75948,8
8099,CC1C2C(=O)NC12C,3.9824,69.14,-0.2405,0.012,0.2526,0.141622,29.732,-363.867785,-363.859932,-363.858988,-363.899564,8
8100,CC1C2C(=O)OC12C,4.4049,65.31,-0.2695,0.0047,0.2742,0.129298,28.604,-383.751442,-383.743782,-383.742838,-383.783123,8
8101,CC1N2C(=O)CC12C,4.1795,68.81,-0.2402,-0.0057,0.2345,0.140856,29.796,-363.856737,-363.848802,-363.847857,-363.888647,8
8102,CN1C2C(=O)CC12C,2.6937,69.84,-0.2275,-0.0178,0.2098,0.140584,29.748,-363.837514,-363.829586,-363.828642,-363.869486,8
8103,OC1C2C(=O)CC12O,3.3471,58.5,-0.2419,-0.0114,0.2304,0.105082,28.262,-419.652073,-419.644497,-419.643553,-419.683775,8
8104,CC12CC(O)C1C2O,2.6644,67.68,-0.2318,0.0607,0.2925,0.1534,30.964,-384.909825,-384.901921,-384.900977,-384.941363,8
8105,CC1C2C(C)CC12C,0.2487,82.62,-0.2379,0.0863,0.3241,0.199791,34.17,-313.052401,-313.043567,-313.042623,-313.084878,8
8106,CC1C2C(C)CC12O,1.2083,74.94,-0.2418,0.0791,0.321,0.176043,33.124,-348.975003,-348.966395,-348.96545,-349.007296,8
8107,CC1C2C(C)OC12C,1.438,75.53,-0.2265,0.0877,0.3142,0.175608,32.713,-348.977321,-348.968748,-348.967804,-349.00958,8
8108,CC1C2C(O)CC12C,1.4487,75.5,-0.242,0.074,0.316,0.176358,32.837,-348.980547,-348.972008,-348.971064,-349.012796,8
8109,CC1C2C(O)CC12O,1.428,67.87,-0.2408,0.0701,0.3109,0.152605,31.773,-384.902748,-384.894447,-384.893502,-384.934803,8
8110,CC1C2N(C)CC12O,2.0402,72.13,-0.1958,0.075,0.2708,0.163979,32.315,-365.005289,-364.99672,-364.995776,-365.037626,8
8111,CC1CC2(C)C(O)C12,1.5996,75.33,-0.2364,0.0757,0.3121,0.176337,32.836,-348.979917,-348.971412,-348.970468,-349.01203,8
8112,CC1CC2(O)C(O)C12,1.9597,67.73,-0.2357,0.0647,0.3004,0.152422,31.874,-384.901452,-384.893111,-384.892167,-384.933476,8
8113,CC1OC2(C)C(O)C12,1.7643,67.84,-0.2293,0.0759,0.3052,0.152498,31.016,-384.903606,-384.895543,-384.894599,-384.935359,8
8114,CN1C2C(O)CC12C,2.1942,72.28,-0.2256,0.0695,0.2952,0.164254,32.101,-365.014985,-365.006523,-365.005578,-365.047244,8
8115,CN1CC2(O)C(O)C12,1.8375,64.81,-0.1971,0.0624,0.2595,0.140739,30.802,-400.931166,-400.923043,-400.922099,-400.963,8
8116,OC1C2C(O)CC12O,1.968,60.02,-0.2301,0.0565,0.2866,0.129628,29.899,-420.831717,-420.824028,-420.823084,-420.863113,8
8117,CC12CC(=O)CC1N2,1.789,67.91,-0.2473,-0.0247,0.2226,0.142511,28.193,-363.878552,-363.871268,-363.870324,-363.909955,8
8118,CC12CC(=O)CC1O2,3.1729,64.27,-0.2464,-0.0193,0.2271,0.129592,27.624,-383.764377,-383.757137,-383.756193,-383.795825,8
8119,CC12CC1CC(=N)O2,3.1311,69.39,-0.2446,0.0276,0.2722,0.142866,28.061,-363.878529,-363.87134,-363.870396,-363.909746,8
8120,CC12CC1CC(=O)C2,2.8666,71.39,-0.2387,-0.0153,0.2234,0.153857,29.049,-347.83453,-347.827105,-347.82616,-347.866012,8
8121,CC12CC1CC(=O)N2,3.7944,68.48,-0.2345,0.03,0.2645,0.143363,28.337,-363.90408,-363.896863,-363.895919,-363.935212,8
8122,CC12CC1CC(=O)O2,4.2237,64.43,-0.2665,0.0118,0.2783,0.130696,27.1,-383.781375,-383.774362,-383.773418,-383.812412,8
8123,CC12CC1NC(=O)C2,3.699,68.25,-0.2361,0.0286,0.2647,0.143405,28.272,-363.9022,-363.894988,-363.894044,-363.933342,8
8124,CC12CC1NC(=O)N2,4.0064,64.51,-0.232,0.0525,0.2845,0.132075,27.968,-379.960231,-379.953104,-379.95216,-379.991123,8
8125,CC12CC1NC(=O)O2,4.7706,60.91,-0.2512,0.0477,0.2989,0.119484,26.66,-399.838777,-399.831861,-399.830917,-399.869612,8
8126,CC12CC1OC(=N)C2,3.0745,69.2,-0.2455,0.0262,0.2718,0.142977,27.976,-363.874716,-363.86754,-363.866596,-363.90594,8
8127,CC12CC1OC(=N)O2,4.1985,62.28,-0.2453,0.054,0.2993,0.118846,26.442,-399.804629,-399.797748,-399.796804,-399.83555,8
8128,CC12CC1OC(=O)C2,4.3188,64.13,-0.268,0.0103,0.2783,0.130873,26.984,-383.7774,-383.77042,-383.769476,-383.808412,8
8129,CC12CC1OC(=O)N2,4.9735,60.84,-0.2506,0.0481,0.2988,0.119473,26.704,-399.836647,-399.829702,-399.828758,-399.867529,8
8130,CC12CC1OC(=O)O2,5.1135,57.25,-0.2798,0.0384,0.3182,0.107011,25.213,-419.713251,-419.706602,-419.705658,-419.743968,8
8131,CC12CN1CC(=O)C2,2.1018,67.9,-0.2287,-0.0239,0.2048,0.141945,28.259,-363.870935,-363.863621,-363.862677,-363.902373,8
8132,OC12CC1CC(=O)C2,2.4195,64.05,-0.2415,-0.019,0.2225,0.130184,27.918,-383.75686,-383.749744,-383.748799,-383.788031,8
8133,OC12CC1NC(=O)C2,3.4726,61.08,-0.2413,0.0244,0.2657,0.119644,27.178,-399.823936,-399.817022,-399.816078,-399.854775,8
8134,OC12CC1OC(=N)C2,2.9756,61.94,-0.2485,0.0221,0.2705,0.119194,26.87,-399.795842,-399.78897,-399.788026,-399.82675,8
8135,OC12CC1OC(=O)C2,4.3616,56.98,-0.2641,0.0059,0.27,0.107045,25.894,-419.698333,-419.691651,-419.690706,-419.72905,8
8136,CC12CC1OC(N)=N2,1.4319,65.54,-0.2166,0.0548,0.2714,0.13147,28.326,-379.933233,-379.92603,-379.925086,-379.96412,8
8137,CC1=CC2(C)CC2C1,0.2425,81.41,-0.2145,0.0294,0.2439,0.177271,31.324,-311.883322,-311.875361,-311.874417,-311.914963,8
8138,CC1=CC2(C)NC2C1,1.4392,77.83,-0.2202,0.0241,0.2443,0.165738,30.581,-327.924293,-327.916455,-327.91551,-327.955872,8
8139,CC1=CC2(C)OC2C1,1.95,73.72,-0.2315,0.0113,0.2428,0.152871,29.962,-347.810504,-347.802719,-347.801775,-347.842095,8
8140,CC1=CC2(O)CC2C1,1.3185,73.74,-0.219,0.0252,0.2442,0.153469,30.278,-347.805201,-347.797484,-347.79654,-347.83663,8
8141,CC1=NC2(C)CC2O1,0.9865,68.99,-0.2358,0.0251,0.2609,0.141825,28.805,-363.878054,-363.870469,-363.869525,-363.909562,8
8142,CC12CC1N=C(N)O2,1.7378,65.45,-0.215,0.0552,0.2701,0.131497,28.282,-379.934591,-379.927382,-379.926438,-379.965498,8
8143,CC1=CC2CC2(C)C1,0.2877,81.12,-0.2139,0.0291,0.2431,0.177264,31.262,-311.88323,-311.875302,-311.874357,-311.91484,8
8144,CC1=CC2CC2(O)C1,1.4421,73.77,-0.215,0.0238,0.2388,0.153575,30.12,-347.805977,-347.798378,-347.797434,-347.837254,8
8145,CC1=CC2NC2(C)C1,1.4597,77.58,-0.2185,0.0223,0.2409,0.165771,30.524,-327.924162,-327.916353,-327.915409,-327.95571,8
8146,CC1=CC2OC2(C)C1,1.9818,73.36,-0.2318,0.0093,0.2411,0.152876,29.948,-347.81022,-347.802442,-347.801497,-347.841811,8
8147,CC1=NC2CC2(C)O1,1.4321,68.9,-0.2348,0.0256,0.2604,0.141874,28.752,-363.879497,-363.871927,-363.870983,-363.910983,8
8148,CC12CC(O)CC1N2,2.6454,70.67,-0.228,0.068,0.2961,0.167082,30.065,-365.058859,-365.051309,-365.050364,-365.090058,8
8149,CC12CC(O)CC1O2,2.6733,67.25,-0.2419,0.0778,0.3197,0.153396,29.905,-384.939491,-384.93173,-384.930786,-384.971118,8
8150,CC12CC1CC(O)C2,1.3978,74.37,-0.2522,0.0747,0.3269,0.17808,31.117,-349.011784,-349.00401,-349.003065,-349.04316,8
8151,CC12CN1CC(O)C2,1.3598,70.83,-0.2195,0.0711,0.2905,0.166264,30.313,-365.05008,-365.042415,-365.041471,-365.081408,8
8152,CC1CC2(C)CC2O1,1.4617,74.78,-0.2311,0.0894,0.3205,0.177041,31.136,-349.005244,-348.997262,-348.996318,-349.037166,8
8153,CC1CC2(O)CC2O1,1.9837,67.62,-0.2344,0.0769,0.3113,0.153286,30.05,-384.927392,-384.919697,-384.918753,-384.959055,8
8154,CC1CC2CC2(C)C1,0.2647,81.51,-0.2495,0.082,0.3315,0.201234,32.571,-313.082578,-313.074355,-313.073411,-313.114711,8
8155,CC1CC2CC2(C)O1,1.2753,74.85,-0.2288,0.085,0.3137,0.176963,31.217,-349.008651,-349.000656,-348.999712,-349.040589,8
8156,CC1CC2CC2(O)C1,1.5508,74.06,-0.2368,0.0758,0.3126,0.177574,31.414,-349.005371,-348.997466,-348.996521,-349.037212,8
8157,CC1CC2OC2(C)C1,1.8372,74.02,-0.2503,0.0884,0.3387,0.177341,30.984,-349.017463,-349.009562,-349.008618,-349.049082,8
8158,CC1OC2CC2(C)O1,1.074,67.83,-0.2391,0.094,0.3331,0.152628,29.815,-384.9328,-384.92503,-384.924086,-384.964489,8
8159,OC1CC2CC2(O)C1,2.6708,66.96,-0.2372,0.0688,0.306,0.154388,29.956,-384.93439,-384.926937,-384.925992,-384.965465,8
8160,CC12CC(C1)CC2=O,2.8971,71.42,-0.2305,-0.003,0.2275,0.154902,28.02,-347.82465,-347.817601,-347.816657,-347.855543,8
8161,CC12CC(C1)NC2=O,3.5197,67.84,-0.2364,0.0225,0.259,0.143809,27.497,-363.881979,-363.875063,-363.874119,-363.912671,8
8162,CC12CC(C1)OC2=N,2.8154,69.05,-0.2545,0.0329,0.2875,0.143791,27.072,-363.864396,-363.857629,-363.856685,-363.894944,8
8163,CC12CC(C1)OC2=O,4.2258,63.86,-0.2602,0.0146,0.2748,0.131618,26.118,-383.765782,-383.759124,-383.75818,-383.796333,8
8164,CC12CC(CC1=O)O2,2.6614,64.13,-0.2295,-0.0164,0.2131,0.13036,26.901,-383.742999,-383.736056,-383.735112,-383.773909,8
8165,CC12CN(C1)CC2=O,1.9328,67.57,-0.217,-0.0115,0.2055,0.143336,27.127,-363.849141,-363.842209,-363.841265,-363.880005,8
8166,NC12CC(C1)OC2=O,3.0852,60.16,-0.241,0.0126,0.2537,0.120582,25.739,-399.810147,-399.803395,-399.802451,-399.841526,8
8167,OC12CC(C1)CC2=O,2.5779,64.32,-0.2476,-0.0167,0.2309,0.131851,26.296,-383.753585,-383.747124,-383.74618,-383.783821,8
8168,OC12CC(C1)NC2=O,3.3535,60.69,-0.2512,0.0132,0.2645,0.120644,25.897,-399.810811,-399.804439,-399.803495,-399.840879,8
8169,OC12CC(C1)OC2=N,2.1344,61.88,-0.2638,0.0232,0.2871,0.120503,25.542,-399.792779,-399.786514,-399.78557,-399.822793,8
8170,OC12CC(C1)OC2=O,3.096,56.78,-0.2745,0.0041,0.2786,0.108434,24.544,-419.692536,-419.686385,-419.68544,-419.722526,8
8171,OC12CN(C1)CC2=O,0.9879,60.74,-0.2315,-0.0255,0.206,0.120294,25.35,-399.777917,-399.771611,-399.770667,-399.808048,8
8172,CC1=CC2CC1(C)C2,0.3836,80.1,-0.2104,0.0262,0.2366,0.177419,30.665,-311.85156,-311.843903,-311.842959,-311.882829,8
8173,CC1=CC2CC1(C)O2,1.8515,72.31,-0.2218,0.0124,0.2342,0.153163,29.417,-347.771659,-347.764165,-347.763221,-347.802865,8
8174,CC1=CC2CC1(O)C2,1.3114,72.77,-0.2167,0.0211,0.2378,0.153844,29.53,-347.778183,-347.770741,-347.769797,-347.809322,8
8175,CC12CC(C1)CC2O,1.2304,74.31,-0.2577,0.0793,0.337,0.178461,30.394,-349.001871,-348.994377,-348.993433,-349.032915,8
8176,CC12CC(CC1O)O2,1.6836,66.83,-0.2402,0.0719,0.3122,0.154063,29.256,-384.925167,-384.917766,-384.916822,-384.956251,8
8177,CC1CC2CC1(C)C2,0.0976,81.22,-0.2822,0.0842,0.3664,0.202038,31.573,-313.075299,-313.067609,-313.066665,-313.106459,8
8178,CC1CC2CC1(C)O2,1.5814,73.69,-0.2376,0.0846,0.3223,0.177662,30.44,-348.999745,-348.992122,-348.991178,-349.031002,8
8179,CC1CC2CC1(O)C2,1.2681,73.85,-0.2535,0.0757,0.3292,0.178735,30.287,-349.002872,-348.995508,-348.994564,-349.033744,8
8180,CC1CN2CC1(O)C2,0.9172,70.01,-0.2243,0.0651,0.2894,0.16718,29.385,-365.029229,-365.021999,-365.021054,-365.060035,8
8181,CC1OC2CC1(C)C2,1.6183,74.21,-0.2337,0.0842,0.318,0.177741,30.296,-348.996208,-348.988701,-348.987756,-349.027273,8
8182,CC1OC2CC1(O)C2,1.2472,66.94,-0.2396,0.063,0.3026,0.154067,29.174,-384.920762,-384.913473,-384.912529,-384.951691,8
8183,OC1CC2CC1(O)C2,2.2124,66.82,-0.2481,0.0678,0.3159,0.155247,28.962,-384.929959,-384.922888,-384.921944,-384.960619,8
8184,OC1CN2CC1(O)C2,2.1784,62.92,-0.2287,0.0573,0.2861,0.143843,27.946,-400.956396,-400.949518,-400.948574,-400.986907,8
8185,CC1(C)C2CCC12C,0.2159,82.46,-0.2378,0.0877,0.3255,0.199357,34.458,-313.053683,-313.04488,-313.043936,-313.085933,8
8186,CC1(C)C2CCC12O,1.3113,75.15,-0.2268,0.075,0.3017,0.17592,33.178,-348.979411,-348.970972,-348.970027,-349.011269,8
8187,CC1(C)C2COC12C,1.5557,75.3,-0.2247,0.0843,0.309,0.175524,32.825,-348.974807,-348.966287,-348.965343,-349.006846,8
8188,CC1(C)C2OCC12C,1.7953,75.04,-0.2253,0.078,0.3033,0.17551,32.792,-348.969812,-348.961227,-348.960283,-349.002028,8
8189,CC1(C)C2OCC12O,1.2204,67.84,-0.2228,0.0609,0.2836,0.151828,31.618,-384.893086,-384.884856,-384.883912,-384.924871,8
8190,CC1(O)C2CCC12C,1.1715,75.33,-0.2355,0.0748,0.3103,0.175742,33.315,-348.980097,-348.971577,-348.970632,-349.012048,8
8191,CC1(O)C2CCC12O,2.2182,67.83,-0.2167,0.0631,0.2799,0.152339,31.837,-384.906869,-384.898786,-384.897842,-384.938398,8
8192,CC1(O)C2COC12C,2.1411,68.23,-0.2274,0.0705,0.2979,0.151558,31.847,-384.899684,-384.891351,-384.890407,-384.931572,8
8193,CC1(O)C2OCC12C,0.7674,67.91,-0.2211,0.0682,0.2893,0.151672,31.748,-384.894921,-384.886597,-384.885653,-384.926839,8
8194,CC1(O)C2OCC12O,2.0083,60.47,-0.2196,0.0523,0.2719,0.128249,30.347,-420.818264,-420.810382,-420.809438,-420.849703,8
8195,CC12CC1(C)C=CC2,0.2216,79.83,-0.2208,0.0256,0.2464,0.177113,31.471,-311.879573,-311.871661,-311.870717,-311.910983,8
8196,CC12CC1(C)N=CO2,1.6802,67.76,-0.2399,0.02,0.2599,0.141964,28.801,-363.873151,-363.865667,-363.864723,-363.904341,8
8197,CC12CC1(O)C=CC2,1.2434,72.42,-0.2246,0.0211,0.2458,0.153436,30.337,-347.802579,-347.794924,-347.793979,-347.83376,8
8198,CC12CC1(O)CC=C2,1.2597,72.71,-0.2239,0.022,0.246,0.15342,30.361,-347.80325,-347.795581,-347.794636,-347.834454,8
8199,CC12CC=CC1(C)N2,1.6539,76.25,-0.2211,0.0206,0.2417,0.16563,30.728,-327.921832,-327.914059,-327.913115,-327.95314,8
8200,CC12CC=CC1(C)O2,1.7764,72.23,-0.2391,0.0084,0.2474,0.152628,30.251,-347.81007,-347.802287,-347.801343,-347.84149,8
8201,OC12CC1(O)C=CC2,1.9832,64.94,-0.2295,0.014,0.2435,0.129879,29.022,-383.725155,-383.717878,-383.716934,-383.755941,8
8202,CC12CC1(C)CCC2,0.1388,81.66,-0.2464,0.0848,0.3312,0.201268,32.866,-313.089395,-313.081193,-313.080249,-313.121054,8
8203,CC12CC1(C)COC2,1.6522,74.64,-0.2462,0.083,0.3292,0.177345,31.201,-349.009195,-349.001193,-349.000248,-349.040791,8
8204,CC12CC1(C)OCC2,1.3176,74.46,-0.2208,0.0845,0.3054,0.176994,31.511,-349.008053,-348.999996,-348.999052,-349.039714,8
8205,CC12CC1(C)OCO2,1.1552,67.32,-0.2227,0.0858,0.3085,0.152794,30.073,-384.929433,-384.921599,-384.920654,-384.960952,8
8206,CC12CC1(O)CCC2,1.2031,74.41,-0.2476,0.0801,0.3277,0.177717,31.692,-349.013657,-349.005739,-349.004795,-349.045059,8
8207,CC12CC1(O)CCO2,2.1437,67.34,-0.2226,0.0748,0.2974,0.153356,30.352,-384.930845,-384.923088,-384.922144,-384.962224,8
8208,CC12CC1(O)COC2,1.4744,67.43,-0.2502,0.07,0.3202,0.153718,30.06,-384.931538,-384.923797,-384.922853,-384.962916,8
8209,CC12CCCC1(C)O2,1.7564,74.37,-0.2459,0.0874,0.3333,0.176735,31.699,-349.024781,-349.01662,-349.015676,-349.056604,8
8210,CC12COCC1(C)N2,3.0855,71.44,-0.2302,0.0711,0.3013,0.165652,30.559,-365.051274,-365.043277,-365.042332,-365.083017,8
8211,CC12COCC1(C)O2,2.5495,67.52,-0.2486,0.0812,0.3298,0.152621,30.059,-384.939056,-384.931046,-384.930102,-384.970927,8
8212,OC12CC1(O)CCC2,2.2767,66.8,-0.2315,0.0654,0.297,0.154112,30.41,-384.937,-384.929434,-384.92849,-384.968063,8
8213,OC12CC1(O)COC2,2.461,59.97,-0.2444,0.0531,0.2975,0.130166,28.746,-420.852637,-420.845284,-420.84434,-420.883605,8
8214,CC(=N)OC1CCC1,1.1815,73.37,-0.254,0.0345,0.2885,0.165326,30.817,-365.068455,-365.059972,-365.059028,-365.102039,8
8215,CC(=N)OC1COC1,2.8654,65.67,-0.2463,0.0237,0.2699,0.1414,29.02,-400.984655,-400.976294,-400.97535,-401.018568,8
8216,CC(=O)CC1CCC1,2.4479,75.55,-0.241,-0.0078,0.2332,0.175663,32.009,-349.021331,-349.012376,-349.011432,-349.056096,8
8217,CC(=O)CC1CCO1,3.3724,68.78,-0.2379,-0.0094,0.2284,0.152359,30.08,-384.943483,-384.934869,-384.933924,-384.977853,8
8218,CC(=O)CC1COC1,3.4138,67.9,-0.2417,-0.0174,0.2243,0.151845,30.187,-384.9396,-384.930761,-384.929816,-384.974755,8
8219,CC(=O)CN1CCC1,2.9414,72.7,-0.2233,-0.0098,0.2135,0.164135,30.92,-365.05484,-365.046094,-365.045149,-365.089175,8
8220,CC(=O)NC1CCC1,3.4405,74.23,-0.2409,0.0357,0.2767,0.165282,31.344,-365.093279,-365.084393,-365.083449,-365.129199,8
8221,CC(=O)NC1COC1,3.0312,66.43,-0.2494,0.0251,0.2745,0.141328,29.592,-401.009452,-401.000712,-400.999767,-401.045275,8
8222,CC(=O)OC1CCC1,1.8377,68.98,-0.2649,0.0183,0.2832,0.152727,30.014,-384.973422,-384.964856,-384.963912,-385.007973,8
8223,CC(=O)OC1COC1,2.1931,61.31,-0.2544,0.0064,0.2608,0.128855,28.196,-420.888564,-420.880156,-420.879212,-420.923225,8
8224,C1CC(C1)CC(=O)N,3.3329,71.97,-0.2429,0.035,0.278,0.165407,31.701,-365.092511,-365.083622,-365.082678,-365.127899,8
8225,NC(=O)CC1CCO1,4.0777,64.93,-0.2359,0.034,0.2699,0.142722,29.197,-401.018554,-401.010411,-401.009466,-401.052185,8
8226,C1C(CO1)CC(=O)N,4.5844,64.37,-0.2382,0.0254,0.2637,0.14177,29.841,-401.010902,-401.002244,-401.0013,-401.045579,8
8227,C1CN(C1)CC(=O)N,3.8714,69.14,-0.2258,0.0379,0.2637,0.15447,30.209,-381.130566,-381.122251,-381.121307,-381.163964,8
8228,C1CC(C1)NC(=O)N,3.5171,69.96,-0.2391,0.0594,0.2985,0.155133,30.81,-381.154633,-381.146298,-381.145353,-381.188258,8
8229,C1C(CO1)NC(=O)N,3.6225,62.28,-0.2496,0.0503,0.2999,0.131172,29.078,-417.071108,-417.062913,-417.061969,-417.104857,8
8230,C1CC(C1)OC(=O)N,2.3144,65.18,-0.2646,0.058,0.3226,0.142592,29.578,-401.037684,-401.029533,-401.028588,-401.071399,8
8231,C1C(CO1)OC(=O)N,3.2831,57.51,-0.251,0.0474,0.2985,0.118633,27.858,-436.953113,-436.945075,-436.944131,-436.986731,8
8232,[O-]C(=O)CC1CC[NH2+]1,5.9484,64.81,-0.2498,0.0237,0.2734,0.143871,27.653,-401.017104,-401.009482,-401.008538,-401.050025,8
8233,[O-]C(=O)CC1C[NH2+]C1,5.3696,64.19,-0.2534,0.0186,0.2721,0.143979,28.44,-401.039611,-401.031812,-401.030868,-401.072122,8
8234,[O-]C(=O)C[NH+]1CCC1,5.4039,65.29,-0.2448,0.0205,0.2654,0.142888,27.88,-401.010705,-401.00298,-401.002036,-401.043605,8
8235,CC(C)N=C1CCO1,2.0981,74.47,-0.2428,0.0282,0.271,0.164818,31.43,-365.063925,-365.055271,-365.054327,-365.09732,8
8236,CC(C)CC1CCC1,0.0731,85.73,-0.2827,0.0804,0.3631,0.223181,35.512,-314.273065,-314.263569,-314.262625,-314.307621,8
8237,CC(C)CC1CCO1,1.6639,78.86,-0.242,0.0834,0.3255,0.199356,33.821,-350.197133,-350.187806,-350.186862,-350.231785,8
8238,CC(C)CC1COC1,1.9569,77.97,-0.2413,0.0728,0.3141,0.19943,33.675,-350.191111,-350.181717,-350.180773,-350.226244,8
8239,CC(C)OC1CCC1,0.9882,79.37,-0.2403,0.0807,0.321,0.199084,34.137,-350.198185,-350.188945,-350.188,-350.23267,8
8240,CC(C)OC1COC1,2.3339,71.77,-0.2447,0.0686,0.3132,0.175129,32.387,-386.114123,-386.104983,-386.104039,-386.148929,8
8241,CC(O)CC1CCC1,1.3299,78.69,-0.2569,0.0709,0.3278,0.199685,34.322,-350.199668,-350.190467,-350.189523,-350.23371,8
8242,CC(O)CC1CCO1,2.6794,71.66,-0.2389,0.071,0.3099,0.175941,32.589,-386.123467,-386.114432,-386.113488,-386.15774,8
8243,CC(O)CC1COC1,3.497,71.26,-0.2333,0.0628,0.2961,0.176049,32.445,-386.118427,-386.109413,-386.108469,-386.152578,8
8244,N=C1CC(CC#C)O1,2.4602,68.76,-0.2625,0.0237,0.2862,0.117745,28.357,-362.629031,-362.621286,-362.620342,-362.661617,8
8245,N=C1CC(CC#N)O1,3.6129,63.78,-0.2799,0.0096,0.2895,0.10746,26.286,-378.735432,-378.728057,-378.727113,-378.767855,8
8246,C#CCC1CC(=O)C1,2.4305,70.87,-0.244,-0.0223,0.2218,0.128033,29.771,-346.579963,-346.571816,-346.570872,-346.61342,8
8247,O=C1CC(CC#C)N1,3.4194,67.86,-0.2518,0.0317,0.2836,0.1178,28.85,-362.652891,-362.644969,-362.644024,-362.685783,8
8248,O=C1CC(CC#C)O1,3.943,63.68,-0.274,0.0061,0.28,0.105739,27.331,-382.533469,-382.525903,-382.524959,-382.565911,8
8249,C1C(CC1=O)CC#N,2.9306,65.88,-0.2566,-0.0347,0.2219,0.117818,27.672,-362.687434,-362.679662,-362.678718,-362.720683,8
8250,O=C1CC(CC#N)N1,3.1817,62.95,-0.2651,0.0149,0.28,0.10753,26.758,-378.759702,-378.752171,-378.751227,-378.792333,8
8251,O=C1CC(CC#N)O1,5.1713,58.76,-0.2935,-0.0082,0.2853,0.095446,25.272,-398.639136,-398.631938,-398.630994,-398.671409,8
8252,C#CCN1CC(=O)C1,2.3087,68.18,-0.2387,-0.0278,0.211,0.116367,28.602,-362.608273,-362.600384,-362.59944,-362.64096,8
8253,C1C(=O)CN1CC#N,3.1372,63.21,-0.259,-0.041,0.2181,0.106062,26.574,-378.714292,-378.706751,-378.705807,-378.746865,8
8254,N=C1CC(CC=O)O1,1.2387,63.96,-0.2597,-0.0352,0.2245,0.117641,27.237,-399.80657,-399.798779,-399.797835,-399.839937,8
8255,N=COC1CC(=O)C1,3.0857,65.01,-0.2516,-0.032,0.2195,0.116902,27.777,-399.799058,-399.791126,-399.790182,-399.832853,8
8256,C1C(CC1=O)CC=O,0.7946,66.38,-0.2524,-0.0338,0.2186,0.127992,28.581,-383.756107,-383.747955,-383.747011,-383.79009,8
8257,O=CCC1CC(=O)N1,3.9577,63.32,-0.2559,-0.0387,0.2172,0.117546,27.743,-399.828638,-399.820629,-399.819685,-399.862822,8
8258,O=CCC1CC(=O)O1,2.8303,58.93,-0.2641,-0.0389,0.2252,0.105639,26.218,-419.711031,-419.703418,-419.702474,-419.744256,8
8259,C1C(=O)CN1CC=O,1.5863,63.32,-0.2482,-0.0383,0.2099,0.116143,27.567,-399.787467,-399.77953,-399.778586,-399.82088,8
8260,C1C(CC1=O)NC=O,3.1795,64.12,-0.2469,-0.031,0.2159,0.117755,27.835,-399.829954,-399.8221,-399.821156,-399.863495,8
8261,C1C(CC1=O)OC=O,2.2217,60.55,-0.2587,-0.0379,0.2208,0.104737,26.76,-419.70206,-419.694365,-419.69342,-419.735422,8
8262,CC#CC1CC(=N)O1,3.2421,73.05,-0.2591,0.0163,0.2753,0.117686,28.531,-362.63783,-362.629532,-362.628588,-362.672688,8
8263,CC#CC1CC(=O)C1,2.9341,75.15,-0.2387,-0.0214,0.2173,0.128077,29.948,-346.591479,-346.582802,-346.581858,-346.626976,8
8264,CC#CC1CC(=O)N1,4.0643,71.67,-0.2456,0.0279,0.2734,0.117669,29.092,-362.661046,-362.652522,-362.651578,-362.696458,8
8265,CC#CC1CC(=O)O1,4.5649,67.78,-0.2643,0.0091,0.2734,0.105672,27.51,-382.542538,-382.534417,-382.533473,-382.57736,8
8266,CC#CC1CC(C)C1,0.1461,85.6,-0.236,0.0592,0.2953,0.175859,33.225,-311.845635,-311.836267,-311.835322,-311.881483,8
8267,CC#CC1CC(C)O1,1.697,77.81,-0.241,0.0328,0.2738,0.151875,31.574,-347.768519,-347.759397,-347.758453,-347.804041,8
8268,CC#CC1CC(O)C1,1.5384,77.81,-0.2391,0.0561,0.2952,0.152496,31.946,-347.770332,-347.761302,-347.760358,-347.80598,8
8269,CC1CC(CC#C)C1,0.7913,81.26,-0.2557,0.0567,0.3124,0.175833,33.072,-311.833902,-311.825093,-311.824148,-311.867421,8
8270,CC1CC(CC#C)O1,2.093,74.31,-0.2432,0.0523,0.2956,0.151814,31.484,-347.760197,-347.751596,-347.750652,-347.793799,8
8271,CC1CC(CC#N)C1,4.1291,76.21,-0.3002,0.0361,0.3364,0.1657,30.926,-327.943004,-327.934581,-327.933637,-327.976341,8
8272,CC1CC(CC#N)O1,5.4335,69.23,-0.2621,0.0307,0.2929,0.141635,29.356,-363.868323,-363.860106,-363.859162,-363.901778,8
8273,CC1CN(C1)CC#N,4.3933,73.22,-0.2362,0.0234,0.2596,0.153875,29.853,-343.97339,-343.965112,-343.964167,-344.006538,8
8274,OC1CC(CC#C)C1,1.7901,73.96,-0.2529,0.0531,0.306,0.152322,31.868,-347.758099,-347.74956,-347.748616,-347.791392,8
8275,OC1CC(CC#N)C1,4.8073,68.96,-0.2694,0.033,0.3024,0.142159,29.731,-363.866922,-363.858764,-363.85782,-363.900043,8
8276,C#CCN1CC(C1)O,1.2934,70.85,-0.2284,0.0388,0.2673,0.140714,30.552,-363.789262,-363.780998,-363.780054,-363.822222,8
8277,C1C(CN1CC#N)O,3.4963,65.91,-0.2477,0.0171,0.2649,0.130464,28.507,-379.896354,-379.888449,-379.887505,-379.929147,8
8278,CC1CC(C1)NC=O,3.7282,73.9,-0.2477,0.0321,0.2797,0.165758,30.978,-365.084911,-365.076409,-365.075465,-365.118629,8
8279,CC1CC(C1)OC=O,4.1556,70.28,-0.2754,0.011,0.2864,0.152637,29.987,-384.957823,-384.949396,-384.948451,-384.99179,8
8280,CC1CC(CC=O)C1,2.8304,76.52,-0.246,-0.0187,0.2273,0.175676,31.875,-349.011502,-349.002658,-349.001714,-349.045885,8
8281,CC1CC(CC=O)O1,3.7143,69.3,-0.245,-0.0216,0.2234,0.151718,30.329,-384.938479,-384.92981,-384.928866,-384.973083,8
8282,CC1CN(C1)CC=O,3.0036,73.29,-0.2258,-0.0234,0.2024,0.163856,30.879,-365.045576,-365.036883,-365.035939,-365.079594,8
8283,CN1CC(C1)NC=O,3.9851,71.63,-0.2229,0.0271,0.25,0.154005,29.887,-381.11884,-381.11048,-381.109536,-381.152402,8
8284,CN1CC(C1)OC=N,2.5544,72.56,-0.2234,0.0228,0.2463,0.153173,29.902,-381.087122,-381.078631,-381.077686,-381.12138,8
8285,CN1CC(C1)OC=O,3.3107,67.81,-0.2291,0.0051,0.2342,0.141012,28.881,-400.990584,-400.982325,-400.981381,-401.024221,8
8286,OC1CC(C1)NC=O,3.1662,66.58,-0.2516,0.0261,0.2777,0.141949,29.943,-401.007259,-400.998944,-400.998,-401.040922,8
8287,OC1CC(C1)OC=N,4.1717,67.31,-0.2588,0.0191,0.2779,0.14128,29.768,-400.977243,-400.96895,-400.968005,-401.010913,8
8288,OC1CC(C1)OC=O,4.3728,63.08,-0.2723,0.0072,0.2794,0.129073,28.747,-420.880608,-420.872508,-420.871563,-420.914432,8
8289,OC1CC(CC=O)C1,3.1034,69.36,-0.2454,-0.0207,0.2247,0.152215,30.68,-384.935004,-384.926417,-384.925473,-384.96914400000003,8
8290,C1C(CN1CC=O)O,1.7703,65.96,-0.2373,-0.0293,0.208,0.140393,29.557,-400.968705,-400.960356,-400.959412,-401.002505,8
8291,CCN=C1CC(C)O1,2.3733,76.11,-0.2444,0.0334,0.2778,0.164435,31.568,-365.072124,-365.063291,-365.062347,-365.106519,8
8292,CCCC1CC(=N)O1,2.8665,73.93,-0.2589,0.0309,0.2899,0.165197,30.945,-365.075679,-365.067156,-365.066212,-365.10935,8
8293,CCCC1CC(=O)C1,2.9834,76.2,-0.2389,-0.0159,0.223,0.175438,32.342,-349.023962,-349.015074,-349.014129,-349.058197,8
8294,CCCC1CC(=O)N1,3.9461,73.17,-0.2458,0.0382,0.284,0.165141,31.5,-365.096791,-365.08807,-365.087125,-365.130709,8
8295,CCCC1CC(=O)O1,4.1133,68.83,-0.273,0.0131,0.2861,0.153195,29.93,-384.980684,-384.972338,-384.971394,-385.014209,8
8296,CCCN1CC(=O)C1,2.6971,73.54,-0.2292,-0.0225,0.2067,0.163792,31.223,-365.05611,-365.047435,-365.046491,-365.089817,8
8297,CCOC1CC(=O)C1,3.0691,69.89,-0.2411,-0.02,0.2211,0.151249,30.865,-384.944034,-384.93541,-384.934466,-384.97798,8
8298,COCC1CC(=N)O1,1.4872,66.5,-0.2547,0.0244,0.2791,0.141438,29.224,-400.985177,-400.976907,-400.975963,-401.018726,8
8299,COCC1CC(=O)C1,3.236,69.75,-0.2412,-0.0185,0.2227,0.15157,30.577,-384.937195,-384.928495,-384.927551,-384.971759,8
8300,COCC1CC(=O)N1,4.0812,66.62,-0.2487,0.0377,0.2865,0.141377,29.685,-401.009842,-401.001371,-401.000426,-401.043713,8
8301,COCC1CC(=O)O1,2.8769,61.55,-0.2637,0.0062,0.2699,0.129435,28.208,-420.889992,-420.881902,-420.880958,-420.923387,8
8302,OCCC1CC(=N)O1,1.3619,66.4,-0.2629,0.0262,0.2891,0.141841,29.689,-400.995225,-400.986943,-400.985999,-401.028685,8
8303,C1C(CC1=O)CCO,3.0755,68.95,-0.2411,-0.0178,0.2233,0.151995,31.076,-384.943683,-384.935003,-384.934059,-384.977756,8
8304,OCCC1CC(=O)N1,4.1759,65.95,-0.2482,0.036,0.2842,0.141642,30.255,-401.016029,-401.007508,-401.006564,-401.049805,8
8305,OCCC1CC(=O)O1,2.8556,61.37,-0.2745,0.0082,0.2827,0.129845,28.669,-420.900122,-420.892022,-420.891078,-420.933428,8
8306,C1C(=O)CN1CCO,3.7854,66.26,-0.2264,-0.0173,0.2091,0.140481,29.906,-400.977073,-400.968709,-400.967765,-401.010389,8
8307,CC1CC(CCO)C1,1.4295,79.16,-0.2611,0.0812,0.3423,0.199704,34.373,-350.196975,-350.187592,-350.186648,-350.231442,8
8308,CC1CC(CCO)O1,0.9558,71.96,-0.2428,0.0809,0.3237,0.175926,32.718,-386.125516,-386.116396,-386.115451,-386.159961,8
8309,CCCC1CC(C)C1,0.1512,86.47,-0.2783,0.0886,0.3669,0.223117,35.638,-314.277017,-314.267421,-314.266476,-314.311639,8
8310,CCCC1CC(C)O1,1.4488,79.31,-0.2395,0.0926,0.3321,0.199312,33.98,-350.205688,-350.196351,-350.195407,-350.240319,8
8311,CCCC1CC(O)C1,1.5432,78.8,-0.2543,0.0806,0.3349,0.19976,34.374,-350.20203,-350.192772,-350.191828,-350.236275,8
8312,CCOC1CC(C)C1,0.9795,80.07,-0.2418,0.0876,0.3293,0.199053,34.123,-350.198701,-350.189351,-350.188407,-350.233215,8
8313,CCOC1CC(O)C1,2.4254,72.08,-0.2477,0.079,0.3268,0.176153,32.318,-386.12145,-386.112784,-386.11184,-386.154922,8
8314,CCOC1CN(C1)C,1.4643,77.43,-0.2068,0.0888,0.2956,0.187175,33.048,-366.22888,-366.219637,-366.218693,-366.263249,8
8315,COCC1CC(C)C1,0.8561,80.04,-0.2496,0.0904,0.34,0.199337,33.849,-350.190118,-350.180764,-350.17982,-350.224608,8
8316,COCC1CC(C)O1,1.2168,72.38,-0.2439,0.0799,0.3238,0.17546,32.243,-386.116522,-386.107354,-386.10641,-386.151262,8
8317,COCC1CC(O)C1,1.6562,72.81,-0.2506,0.0772,0.3278,0.175875,32.635,-386.114526,-386.105452,-386.104508,-386.148745,8
8318,OCCC1CC(O)C1,1.7811,71.89,-0.2546,0.0751,0.3296,0.176201,33.186,-386.121337,-386.112214,-386.11127,-386.155561,8
8319,C1C(CN1CCO)O,1.1355,68.56,-0.2247,0.0618,0.2865,0.164873,31.814,-402.156782,-402.148032,-402.147088,-402.190746,8
8320,N=C1CC2(CCC2)O1,2.9535,70.04,-0.2568,0.0309,0.2877,0.142931,27.378,-363.858997,-363.851908,-363.850964,-363.890462,8
8321,N=C1CC2(COC2)O1,0.9412,62.59,-0.2634,0.019,0.2824,0.1189,25.664,-399.7734,-399.766432,-399.765488,-399.805144,8
8322,C1CC2(C1)CC(=O)C2,2.9347,72.07,-0.2388,-0.0181,0.2207,0.153145,28.717,-347.803388,-347.79589,-347.794945,-347.835894,8
8323,C1CC2(C1)CC(=O)N2,3.8865,69.24,-0.2466,0.0381,0.2847,0.142932,27.91,-363.879177,-363.871924,-363.870979,-363.910848,8
8324,C1CC2(C1)CC(=O)O2,4.2488,64.79,-0.272,0.0133,0.2853,0.130933,26.357,-383.763672,-383.756758,-383.755814,-383.795005,8
8325,C1COC12CC(=O)C2,2.9852,64.89,-0.2367,-0.0236,0.2131,0.129177,27.178,-383.729147,-383.721831,-383.720887,-383.761496,8
8326,C1C(=O)CC12COC2,0.9286,64.62,-0.2462,-0.0294,0.2167,0.129136,26.966,-383.720835,-383.713376,-383.712432,-383.755653,8
8327,C1C(=O)NC12COC2,1.8951,61.82,-0.2545,0.0263,0.2808,0.118917,26.185,-399.794862,-399.787722,-399.786778,-399.826821,8
8328,C1C(=O)OC12COC2,2.6248,57.5,-0.2676,0.0003,0.2679,0.106893,24.644,-419.677479,-419.670689,-419.669745,-419.709073,8
8329,CC1CC2(C1)CCC2,0.0871,82.47,-0.2649,0.0879,0.3528,0.200827,32.009,-313.057004,-313.048824,-313.04788,-313.089457,8
8330,CC1CC2(CCC2)O1,1.4423,75.18,-0.236,0.0804,0.3164,0.177003,30.444,-348.99008,-348.982155,-348.981211,-349.022573,8
8331,CC1CC2(CCO2)C1,1.621,75.25,-0.2358,0.0788,0.3146,0.177031,30.369,-348.985139,-348.977125,-348.976181,-349.01788,8
8332,CC1CC2(C1)COC2,2.0283,74.85,-0.2412,0.0704,0.3116,0.177088,30.166,-348.975562,-348.967512,-348.966568,-349.008498,8
8333,CC1CC2(COC2)O1,2.559,67.71,-0.2474,0.0644,0.3118,0.153099,28.701,-384.906395,-384.898614,-384.89767,-384.939047,8
8334,CN1CC2(C1)CCO2,2.2979,72.67,-0.2104,0.0796,0.29,0.165136,29.377,-365.015635,-365.007716,-365.006771,-365.048204,8
8335,C1CC2(C1)CC(C2)O,1.5205,74.75,-0.2543,0.079,0.3333,0.177471,30.749,-348.981771,-348.973924,-348.97298,-349.013861,8
8336,OC1CC2(CCO2)C1,1.3656,67.51,-0.2382,0.0703,0.3085,0.153522,29.186,-384.909038,-384.90132,-384.900376,-384.941493,8
8337,C1C(CC12COC2)O,1.3217,67.3,-0.2454,0.0626,0.308,0.153656,28.932,-384.899934,-384.892214,-384.89127,-384.93246,8
8338,C#CCC12CC(C1)C2,0.5596,77.51,-0.2581,0.0555,0.3136,0.153839,29.026,-310.588069,-310.580659,-310.579715,-310.619912,8
8339,C#CCC12CC(C1)O2,1.455,69.84,-0.2383,0.0458,0.2841,0.129118,28.073,-346.501558,-346.49424,-346.493296,-346.533426,8
8340,C#CCC12CN(C1)C2,1.5413,73.69,-0.2283,0.0483,0.2766,0.142283,28.182,-326.611182,-326.603867,-326.602923,-326.643079,8
8341,N#CCC12CC(C1)C2,3.8904,72.59,-0.3048,0.0349,0.3397,0.143719,26.868,-326.696848,-326.689831,-326.688887,-326.728487,8
8342,N#CCC12CC(C1)N2,5.1026,69.25,-0.249,0.0323,0.2812,0.132082,26.273,-342.729259,-342.722317,-342.721372,-342.760854,8
8343,N#CCC12CC(C1)O2,4.7947,65.38,-0.2519,0.0282,0.2801,0.118868,25.987,-362.608058,-362.601123,-362.600179,-362.639635,8
8344,N#CCC12CN(C1)C2,3.3787,68.98,-0.2443,0.0273,0.2716,0.132089,26.069,-342.719145,-342.712214,-342.71127,-342.750834,8
8345,N=COC12CC(C1)C2,3.4805,71.32,-0.2593,0.0209,0.2802,0.14296,26.974,-363.81051,-363.803308,-363.802363,-363.843,8
8346,N=COC12CN(C1)C2,2.2071,67.71,-0.2579,0.0143,0.2721,0.131342,26.138,-379.835512,-379.828386,-379.827442,-379.868161,8
8347,O=CCC12CC(C1)C2,2.6635,73.04,-0.2478,-0.0215,0.2263,0.153766,27.803,-347.765305,-347.75788,-347.756935,-347.798003,8
8348,O=CCC12CC(C1)O2,2.9518,65.57,-0.2431,-0.026,0.2171,0.128982,26.969,-383.679348,-383.671991,-383.671047,-383.711961,8
8349,O=CCC12CN(C1)C2,2.0644,69.5,-0.2357,-0.0285,0.2072,0.142209,26.963,-363.787988,-363.78065,-363.779706,-363.820797,8
8350,O=CNC12CC(C1)C2,3.4471,69.61,-0.2502,0.0264,0.2766,0.143538,27.122,-363.839932,-363.832788,-363.831844,-363.871797,8
8351,O=CNC12CN(C1)C2,3.7478,66.3,-0.2398,0.0198,0.2596,0.132017,26.152,-379.863591,-379.856572,-379.855628,-379.896114,8
8352,O=COC12CC(C1)C2,4.1329,66.23,-0.2764,0.0025,0.279,0.130677,26.006,-383.713064,-383.705998,-383.705054,-383.745914,8
8353,O=COC12CN(C1)C2,2.4354,62.92,-0.2613,0.0007,0.262,0.119163,25.145,-399.737868,-399.730985,-399.730041,-399.769956,8
8354,CC#CC12CC(C1)C2,0.2934,83.68,-0.24,0.0533,0.2933,0.154199,28.993,-310.600753,-310.59289,-310.591945,-310.634834,8
8355,CC#CC12CC(C1)O2,1.9973,76.15,-0.2327,0.0239,0.2566,0.129275,28.131,-346.510813,-346.503031,-346.502086,-346.54468,8
8356,CC#CC12CN(C1)C2,2.301,79.17,-0.2371,0.0435,0.2806,0.142673,28.108,-326.623617,-326.615867,-326.614923,-326.657678,8
8357,CCCC12CC(C1)C2,0.2117,83.0,-0.285,0.091,0.376,0.201125,31.615,-313.031823,-313.023609,-313.022664,-313.064848,8
8358,CCCC12CC(C1)O2,1.6915,75.74,-0.2305,0.0923,0.3228,0.176508,30.696,-348.947096,-348.938995,-348.938051,-348.979975,8
8359,CCCC12CN(C1)C2,2.0278,78.96,-0.2235,0.0786,0.3021,0.189607,30.759,-329.055105,-329.046992,-329.046047,-329.088155,8
8360,CCOC12CC(C1)C2,0.9951,76.27,-0.2465,0.0969,0.3434,0.177276,30.072,-348.955376,-348.947468,-348.946524,-348.9882,8
8361,CCOC12CN(C1)C2,1.8657,72.59,-0.2417,0.0802,0.3219,0.165771,29.185,-364.980955,-364.973148,-364.972203,-365.013792,8
8362,COCC12CC(C1)C2,1.0035,76.77,-0.2521,0.0892,0.3412,0.177398,29.787,-348.943645,-348.935674,-348.93473,-348.976488,8
8363,COCC12CC(C1)O2,1.3186,69.14,-0.2344,0.0722,0.3066,0.152581,28.929,-384.855947,-384.847987,-384.847043,-384.889135,8
8364,COCC12CN(C1)C2,2.6434,72.72,-0.2257,0.0802,0.3059,0.165846,28.961,-364.966417,-364.958539,-364.957595,-364.999293,8
8365,OCCC12CC(C1)C2,1.29,75.67,-0.2632,0.0804,0.3436,0.177751,30.332,-348.951645,-348.943651,-348.942707,-348.984488,8
8366,OCCC12CC(C1)O2,1.6548,68.2,-0.2355,0.0772,0.3126,0.153197,29.414,-384.867123,-384.859265,-384.858321,-384.899824,8
8367,OCCC12CN(C1)C2,1.8599,71.71,-0.227,0.0752,0.3022,0.166215,29.473,-364.97479,-364.9669,-364.965956,-365.007652,8
8368,CC1CC11CC(=N)O1,2.8482,70.93,-0.2465,0.029,0.2755,0.141517,29.147,-363.851064,-363.843371,-363.842427,-363.883002,8
8369,CC1CC11CC(=O)C1,2.8807,72.94,-0.2406,-0.0196,0.221,0.152094,30.308,-347.802882,-347.794874,-347.793929,-347.8356,8
8370,CC1CC11CC(=O)N1,3.8489,70.18,-0.2365,0.0377,0.2742,0.141377,29.828,-363.872183,-363.864218,-363.863274,-363.904564,8
8371,CC1CC11CC(=O)O1,4.1902,65.68,-0.2698,0.0112,0.281,0.129508,28.121,-383.75566,-383.748144,-383.7472,-383.787468,8
8372,CC1NC11CC(=O)C1,2.6756,69.43,-0.2407,-0.0245,0.2162,0.140678,29.556,-363.846816,-363.83895,-363.838006,-363.879323,8
8373,CC1OC11CC(=O)C1,2.4662,65.7,-0.2457,-0.0289,0.2168,0.127715,28.956,-383.731785,-383.723995,-383.723051,-383.764178,8
8374,CN1CC12CC(=O)C2,2.631,69.81,-0.2355,-0.0243,0.2112,0.140358,29.347,-363.836027,-363.828249,-363.827305,-363.868306,8
8375,OC1CC11CC(=N)O1,3.6821,63.86,-0.2497,0.0283,0.278,0.117889,27.89,-399.771133,-399.763766,-399.762822,-399.802739,8
8376,OC1CC11CC(=O)C1,3.9676,65.9,-0.2403,-0.0187,0.2216,0.128472,29.076,-383.724724,-383.717017,-383.716072,-383.757071,8
8377,OC1CC11CC(=O)N1,4.8409,63.15,-0.2399,0.0361,0.276,0.117732,28.567,-399.792699,-399.78506,-399.784116,-399.824735,8
8378,OC1CC11CC(=O)O1,4.7512,58.66,-0.2727,0.01,0.2826,0.105884,26.856,-419.675763,-419.668574,-419.66763,-419.70724,8
8379,CC1CC11CC(C)C1,0.1203,83.25,-0.2504,0.0912,0.3417,0.199592,33.706,-313.056452,-313.047642,-313.046698,-313.089653,8
8380,CC1CC11CC(C)O1,1.525,75.89,-0.2194,0.0867,0.3061,0.175593,32.232,-348.98322,-348.974656,-348.973711,-349.01637,8
8381,CC1CC11CC(O)C1,1.5112,75.64,-0.2553,0.079,0.3343,0.176258,32.419,-348.981112,-348.972663,-348.971719,-349.013801,8
8382,CC1CC2(CC2O)C1,1.5286,75.42,-0.229,0.0753,0.3043,0.175712,32.656,-348.975473,-348.96664,-348.965695,-349.010588,8
8383,CC1CC2(CC2O)O1,1.2607,68.8,-0.2229,0.0706,0.2935,0.152073,30.951,-384.90403,-384.895811,-384.894867,-384.936801,8
8384,CC1NC11CC(O)C1,2.1033,72.14,-0.2375,0.0743,0.3118,0.164761,31.719,-365.025345,-365.016988,-365.016044,-365.05808,8
8385,CC1NC11CN(C)C1,1.1181,77.13,-0.2126,0.0758,0.2883,0.176715,31.752,-345.13384,-345.125381,-345.124437,-345.166517,8
8386,CC1OC11CC(C)C1,1.7925,75.18,-0.2531,0.0776,0.3307,0.175632,32.109,-348.98748,-348.978992,-348.978047,-349.020393,8
8387,CC1OC11CC(O)C1,1.744,68.35,-0.2537,0.0673,0.321,0.151962,30.915,-384.910793,-384.902572,-384.901627,-384.9435,8
8388,CC1OC11CN(C)C1,2.368,73.14,-0.2133,0.0842,0.2975,0.163754,31.155,-365.01806,-365.009635,-365.008691,-365.050797,8
8389,CN1CC11CC(O)C1,1.2245,72.38,-0.2271,0.0753,0.3024,0.164514,31.464,-365.015489,-365.00725,-365.006306,-365.047912,8
8390,OC1CC11CC(O)C1,0.2651,68.24,-0.2341,0.0709,0.305,0.152216,31.506,-384.900287,-384.891808,-384.890864,-384.933469,8
8391,CC(=O)C12CC(C1)C2,2.737,72.66,-0.2368,-0.0155,0.2213,0.153563,28.634,-347.776311,-347.768596,-347.767651,-347.80969,8
8392,CC(=O)C12CC(C1)O2,1.7408,65.55,-0.2483,-0.0253,0.223,0.12862,27.783,-383.688513,-383.680919,-383.679975,-383.721473,8
8393,CC(=O)C12CN(C1)C2,2.2779,68.52,-0.2231,-0.0256,0.1975,0.14199,27.827,-363.797481,-363.789874,-363.78893,-363.830458,8
8394,NC(=O)C12CC(C1)C2,3.4559,69.01,-0.2373,0.0272,0.2645,0.143159,28.373,-363.847903,-363.840231,-363.839287,-363.88143,8
8395,NC(=O)C12CC(C1)O2,2.1692,61.71,-0.2486,0.0196,0.2682,0.118691,27.284,-399.762578,-399.755275,-399.754331,-399.794751,8
8396,NC(=O)C12CN(C1)C2,3.4014,64.98,-0.2239,0.0174,0.2413,0.131594,27.55,-379.869353,-379.8618,-379.860856,-379.903593,8
8397,[O-]C(=O)C12CC(C1)[NH2+]2,10.2244,62.82,-0.1945,0.0211,0.2156,0.12019,25.651,-399.729422,-399.722518,-399.721574,-399.761419,8
8398,CC(C)C12CC(C1)C2,0.2005,82.05,-0.2819,0.0836,0.3655,0.200742,32.285,-313.03252,-313.02429,-313.023346,-313.065012,8
8399,CC(C)C12CC(C1)O2,1.7024,74.84,-0.2311,0.0847,0.3158,0.176203,31.311,-348.94791,-348.939823,-348.938878,-348.980186,8
8400,CC(C)C12CN(C1)C2,2.0136,77.98,-0.2227,0.0705,0.2933,0.18907,31.501,-329.055911,-329.047734,-329.04679,-329.088509,8
8401,CC(O)C12CC(C1)C2,1.4024,74.94,-0.2568,0.0725,0.3293,0.177293,31.075,-348.957227,-348.949251,-348.948307,-348.989481,8
8402,CC(O)C12CC(C1)O2,2.0526,67.71,-0.2431,0.0776,0.3207,0.15285,29.926,-384.873568,-384.865822,-384.864878,-384.905498,8
8403,CC(O)C12CN(C1)C2,1.6741,70.95,-0.224,0.0601,0.2841,0.165609,30.31,-364.979701,-364.97177,-364.970825,-365.012081,8
8404,CC1(CC12CCC2)C,0.0893,82.64,-0.2458,0.0862,0.332,0.199493,33.936,-313.056286,-313.047451,-313.046507,-313.08921,8
8405,CC1(C)CC11CCO1,1.5606,75.56,-0.2195,0.0851,0.3047,0.175582,32.375,-348.978829,-348.970197,-348.969253,-349.011651,8
8406,CC1(CC12COC2)C,1.9751,75.1,-0.2387,0.0668,0.3054,0.175901,32.049,-348.973744,-348.965223,-348.964279,-349.006341,8
8407,CC1(C2(N1)COC2)C,2.1521,71.67,-0.2387,0.0596,0.2983,0.164326,31.373,-365.020132,-365.011725,-365.010781,-365.052646,8
8408,CC1(C2(O1)CCC2)C,1.7375,75.31,-0.251,0.0766,0.3276,0.175158,32.657,-348.992109,-348.983487,-348.982543,-349.024801,8
8409,CC1(C2(O1)COC2)C,2.1237,67.92,-0.2509,0.0651,0.316,0.151328,30.865,-384.907435,-384.899036,-384.898092,-384.940019,8
8410,CC1(O)CC11CCC1,1.2169,75.66,-0.2417,0.0742,0.316,0.175779,32.836,-348.981307,-348.972772,-348.971828,-349.013908,8
8411,CC1(O)CC11CCO1,2.3686,68.69,-0.2209,0.0698,0.2907,0.15166,31.317,-384.89884,-384.890473,-384.889529,-384.931393,8
8412,CC1(O)CC11COC1,3.0717,68.2,-0.2387,0.0644,0.3031,0.152133,30.957,-384.898306,-384.890043,-384.889098,-384.930682,8
8413,CC1(C)CC2C(O)C12,1.4775,74.56,-0.245,0.0748,0.3199,0.17634,32.629,-348.976555,-348.968317,-348.967373,-349.008261,8
8414,CC1(C)OC2C(O)C12,1.7557,66.96,-0.2331,0.0685,0.3015,0.152242,30.983,-384.899584,-384.891694,-384.89075,-384.931055,8
8415,CC1(O)CC2C(O)C12,0.8725,67.43,-0.24,0.0678,0.3078,0.152609,31.494,-384.903771,-384.895805,-384.89486,-384.935277,8
8416,CC1C2CC(C)(C)C12,0.1781,81.86,-0.2464,0.0839,0.3303,0.199723,34.02,-313.048861,-313.040261,-313.039317,-313.080969,8
8417,CC1C2CC(C)(O)C12,1.417,74.9,-0.2473,0.0734,0.3208,0.176167,32.8,-348.980754,-348.972444,-348.9715,-349.012593,8
8418,CC1C2N1CC2(C)C,1.6442,78.12,-0.2218,0.0751,0.2969,0.188186,33.144,-329.086508,-329.078027,-329.077083,-329.118567,8
8419,CC1C2N1CC2(C)O,1.8071,71.22,-0.2272,0.0633,0.2905,0.164474,31.977,-365.01817,-365.009955,-365.009011,-365.049964,8
8420,CC1C2OC(C)(C)C12,1.5005,74.74,-0.2303,0.087,0.3173,0.175435,32.654,-348.973387,-348.964993,-348.964049,-349.005372,8
8421,CN1C2CC(C)(C)C12,1.0329,78.54,-0.2248,0.0806,0.3054,0.187743,33.184,-329.081777,-329.073292,-329.072348,-329.113803,8
8422,CN1C2CC(C)(O)C12,2.2889,71.57,-0.2246,0.0694,0.294,0.164146,31.996,-365.01303,-365.004808,-365.003863,-365.04484,8
8423,CC1(C)CC2CC2C1,0.1822,80.51,-0.261,0.0837,0.3446,0.201462,32.468,-313.078918,-313.070899,-313.069955,-313.110531,8
8424,CC1(C)CC2CC2O1,1.3672,73.85,-0.2309,0.0823,0.3132,0.176786,31.24,-349.00513,-348.997275,-348.99633,-349.036792,8
8425,CC1(C)CC2CN2C1,1.5412,76.91,-0.2224,0.0809,0.3032,0.189828,31.52,-329.115259,-329.107379,-329.106435,-329.146813,8
8426,CC1(C)CC2OC2C1,1.7746,73.42,-0.255,0.0857,0.3407,0.177412,30.783,-349.010187,-349.002522,-349.001578,-349.041401,8
8427,CC1(C)OC2CC2O1,0.924,66.97,-0.2401,0.0886,0.3287,0.152301,29.951,-384.931314,-384.923657,-384.922713,-384.962749,8
8428,CC1(O)CC2CC2C1,1.1932,73.44,-0.2555,0.0769,0.3324,0.17775,31.364,-349.007726,-348.999977,-348.999032,-349.039086,8
8429,CC1(O)CC2CN2C1,1.9469,69.88,-0.2239,0.07,0.2938,0.165974,30.486,-365.043399,-365.035737,-365.034793,-365.074777,8
8430,CC1(O)CC2NC2C1,1.3644,70.33,-0.2367,0.0797,0.3164,0.166645,30.392,-365.053298,-365.045811,-365.044867,-365.084329,8
8431,CC1(O)CC2OC2C1,1.1484,66.36,-0.2577,0.0758,0.3335,0.153742,29.662,-384.938555,-384.931137,-384.930193,-384.9696,8
8432,CC1(C)CC2CC12O,1.1319,74.35,-0.2442,0.0744,0.3186,0.175582,33.352,-348.980505,-348.972046,-348.971101,-349.012374,8
8433,CC1(C)OC2CC12O,2.1383,67.32,-0.2268,0.0695,0.2963,0.151237,32.059,-384.901189,-384.892936,-384.891992,-384.93292,8
8434,CC1(O)CC2CC12O,2.1995,67.45,-0.2237,0.0641,0.2878,0.152156,31.937,-384.911301,-384.903196,-384.902252,-384.942893,8
8435,CC12CC1CC2(C)C,0.2841,81.59,-0.2419,0.0841,0.326,0.199433,34.367,-313.056042,-313.047415,-313.046471,-313.088012,8
8436,CC12CC1CC2(C)O,1.0503,74.78,-0.2378,0.0749,0.3127,0.175565,33.37,-348.984822,-348.976335,-348.975391,-349.016745,8
8437,CC12CC1OC2(C)C,1.7235,74.38,-0.2259,0.0829,0.3088,0.174943,33.179,-348.978764,-348.970249,-348.969305,-349.010748,8
8438,CC12CN1CC2(C)C,1.668,77.71,-0.2245,0.0782,0.3027,0.187739,33.538,-329.095419,-329.086863,-329.085919,-329.127436,8
8439,CC12CN1CC2(C)O,2.442,70.98,-0.2238,0.0672,0.2911,0.163824,32.567,-365.023075,-365.014669,-365.013724,-365.054993,8
8440,CC12NC1CC2(C)C,1.68,78.38,-0.2194,0.0799,0.2993,0.187941,33.654,-329.098161,-329.089645,-329.088701,-329.130067,8
8441,CC12NC1CC2(C)O,0.645,71.48,-0.2218,0.0774,0.2993,0.164105,32.679,-365.026511,-365.01813,-365.017186,-365.058361,8
8442,CC12OC1CC2(C)C,1.8054,74.34,-0.2424,0.083,0.3255,0.174946,33.107,-348.984841,-348.976321,-348.975376,-349.016843,8
8443,CC12OC1CC2(C)O,1.6744,67.51,-0.2461,0.0717,0.3178,0.151133,32.087,-384.912235,-384.903873,-384.902929,-384.944162,8
8444,CC12CC(C1)C(=N)O2,3.2636,69.85,-0.2524,0.0341,0.2865,0.143726,27.101,-363.867087,-363.860373,-363.859428,-363.897544,8
8445,CC12CC(C1)C(=O)C2,3.1833,71.75,-0.2318,-0.0032,0.2286,0.154909,27.992,-347.823449,-347.816499,-347.815555,-347.854176,8
8446,CC12CC(C1)C(=O)N2,3.9444,68.35,-0.2367,0.0232,0.2598,0.143737,27.508,-363.882703,-363.875888,-363.874943,-363.913207,8
8447,CC12CC(C1)C(=O)O2,4.4569,64.52,-0.2605,0.0159,0.2765,0.131602,26.12,-383.768635,-383.762068,-383.761124,-383.799026,8
8448,CC12CC(O1)C(=O)C2,3.1718,64.41,-0.231,-0.0172,0.2138,0.130371,26.88,-383.741857,-383.735017,-383.734073,-383.772575,8
8449,OC12CC(C1)C(=O)C2,2.3419,64.4,-0.2389,-0.0091,0.2298,0.131315,26.842,-383.74875,-383.742079,-383.741135,-383.779238,8
8450,CC1=CC2(C)CC1C2,0.1885,80.89,-0.2108,0.0257,0.2365,0.17741,30.674,-311.852095,-311.844439,-311.843495,-311.883372,8
8451,CC1=CC2(C)CC1O2,1.7573,73.05,-0.2219,0.0124,0.2342,0.153048,29.489,-347.772057,-347.764515,-347.763571,-347.803351,8
8452,CC1=CC2(O)CC1C2,1.5149,73.16,-0.217,0.0199,0.2369,0.153829,29.531,-347.777803,-347.770426,-347.769482,-347.808836,8
8453,CC12CC(C1)C(O)C2,1.3408,74.5,-0.256,0.0831,0.3391,0.178438,30.381,-349.001471,-348.994,-348.993056,-349.03253,8
8454,CC12CC(O1)C(O)C2,2.2269,66.91,-0.2419,0.0826,0.3246,0.154593,28.705,-384.928271,-384.921172,-384.920228,-384.959089,8
8455,CC1CC2(C)CC1C2,0.0764,81.66,-0.2855,0.0877,0.3732,0.202022,31.573,-313.075988,-313.068278,-313.067333,-313.10722,8
8456,CC1CC2(C)CC1O2,1.5867,74.31,-0.2398,0.0897,0.3295,0.177695,30.35,-349.001683,-348.994126,-348.993182,-349.032866,8
8457,CC1CC2(O)CC1C2,1.3363,74.07,-0.2503,0.0785,0.3289,0.178531,30.405,-349.001986,-348.994553,-348.993609,-349.032979,8
8458,CC1CC2(O)CN1C2,0.6886,70.47,-0.2257,0.0683,0.294,0.167128,29.412,-365.030785,-365.0236,-365.022656,-365.061545,8
8459,CC1OC2(C)CC1C2,1.3411,74.88,-0.2325,0.093,0.3255,0.177633,30.358,-349.000218,-348.992704,-348.991759,-349.031312,8
8460,OC1CC2(O)CC1C2,1.7064,67.0,-0.2479,0.0743,0.3222,0.154884,29.236,-384.927366,-384.920161,-384.919217,-384.958205,8
8461,CC12CC(=O)C1(C)N2,3.9097,69.85,-0.2295,-0.0106,0.2189,0.140635,30.261,-363.848659,-363.840552,-363.839608,-363.880798,8
8462,CC12CC(=O)C1(C)O2,3.1338,65.94,-0.2372,-0.0215,0.2156,0.127626,29.742,-383.734138,-383.726026,-383.725082,-383.766391,8
8463,CC12CC1(C)C(=N)O2,2.9374,70.53,-0.2528,0.0258,0.2786,0.140944,30.076,-363.850707,-363.842697,-363.841753,-363.882658,8
8464,CC12CC1(C)C(=O)C2,3.3756,73.38,-0.2343,-0.0017,0.2326,0.152285,30.905,-347.812167,-347.803912,-347.802968,-347.844487,8
8465,CC12CC1(C)C(=O)N2,3.786,69.36,-0.2377,0.0145,0.2522,0.141387,30.074,-363.871242,-363.863239,-363.862295,-363.903156,8
8466,CC12CC1(C)C(=O)O2,4.4224,65.19,-0.2648,0.0077,0.2725,0.128905,29.058,-383.754261,-383.746387,-383.745443,-383.786183,8
8467,CC12CC1(N)C(=N)O2,1.8755,67.09,-0.2376,0.0227,0.2602,0.130352,29.535,-379.895787,-379.888024,-379.887079,-379.927412,8
8468,CC12CC1(N)C(=O)O2,3.5403,61.75,-0.2418,0.0047,0.2465,0.118313,28.534,-399.799033,-399.791422,-399.790478,-399.83059,8
8469,CC12CC1(O)C(=N)N2,2.9552,67.63,-0.2173,0.0157,0.233,0.12966,29.916,-379.882661,-379.874788,-379.873844,-379.91443,8
8470,CC12CC1(O)C(=N)O2,2.4822,63.6,-0.257,0.0189,0.2759,0.117274,28.888,-399.76935,-399.761663,-399.760719,-399.800936,8
8471,CC12CC1(O)C(=O)C2,3.3974,66.37,-0.2337,-0.0076,0.2261,0.128647,29.716,-383.732205,-383.724263,-383.723319,-383.76415,8
8472,CC12CC1(O)C(=O)N2,3.6346,62.33,-0.2359,0.007,0.2429,0.117697,28.901,-399.790177,-399.782485,-399.781541,-399.821746,8
8473,CC12CC1(O)C(=O)O2,4.1646,58.31,-0.2616,0.0001,0.2618,0.105323,27.805,-419.672324,-419.664826,-419.663882,-419.703803,8
8474,CC12CC1(O)CC2=O,3.9658,66.46,-0.2338,-0.0053,0.2285,0.12829,29.933,-383.731985,-383.723744,-383.7228,-383.764702,8
8475,OC12CC1(O)C(=O)C2,3.8334,59.47,-0.2344,-0.0106,0.2237,0.104709,28.679,-419.650666,-419.642917,-419.641973,-419.682505,8
8476,CC12CC(O)C1(C)N2,1.0128,72.29,-0.2169,0.0774,0.2943,0.164204,32.634,-365.027309,-365.01874,-365.017795,-365.059609,8
8477,CC12CC(O)C1(C)O2,1.7033,68.35,-0.2403,0.0709,0.3112,0.151112,32.169,-384.914809,-384.906221,-384.905277,-384.947235,8
8478,CC12CC1(C)C(O)C2,1.6654,75.41,-0.2407,0.0732,0.3139,0.175768,33.234,-348.985369,-348.976724,-348.97578,-349.017766,8
8479,CC12CC1(O)C(O)C2,1.82,68.33,-0.2217,0.0614,0.2831,0.15251,31.602,-384.909707,-384.901525,-384.900581,-384.941684,8
8480,CC12CC1(O)CC2O,1.9113,68.21,-0.2454,0.0748,0.3203,0.152157,32.075,-384.908644,-384.900268,-384.899324,-384.940819,8
8481,CC1CC2(C)CC12C,0.3167,82.66,-0.2341,0.084,0.3181,0.199299,34.527,-313.060515,-313.051594,-313.05065,-313.093035,8
8482,CC1CC2(C)CC12O,1.0296,75.41,-0.2357,0.0795,0.3153,0.175637,33.419,-348.984135,-348.975428,-348.974484,-349.016516,8
8483,CC1CC2(C)OC12C,1.8073,75.46,-0.2364,0.0887,0.3252,0.174785,33.329,-348.992357,-348.983543,-348.982599,-349.024911,8
8484,CC1CC2(O)CC12C,0.999,75.25,-0.2384,0.0807,0.3191,0.175649,33.399,-348.983388,-348.974716,-348.973772,-349.015713,8
8485,CC1CC2(O)CC12O,2.0165,67.9,-0.2199,0.0677,0.2876,0.151592,32.432,-384.903835,-384.89519,-384.894245,-384.936642,8
8486,CC1OC2(C)CC12C,1.6459,75.56,-0.2223,0.0851,0.3074,0.175002,33.207,-348.983282,-348.974539,-348.973594,-349.015734,8
8487,CC1OC2(C)CC12O,1.963,68.49,-0.2231,0.0742,0.2973,0.151345,32.061,-384.904936,-384.89647,-384.895526,-384.937146,8
8488,CN1CC2(O)CC12C,1.8014,72.34,-0.202,0.0773,0.2793,0.163712,32.585,-365.014934,-365.00638,-365.005435,-365.04715,8
8489,OC1CC2(O)CC12O,1.0458,61.0,-0.2254,0.0683,0.2938,0.128308,31.045,-420.829366,-420.821111,-420.820167,-420.861621,8
8490,CC12CC(O1)C2(C)C,1.79,75.12,-0.2304,0.0862,0.3166,0.17499,32.848,-348.950524,-348.942093,-348.941149,-348.982531,8
8491,CC1(C)C2CC1(O)C2,1.1347,75.04,-0.2553,0.0801,0.3354,0.17627,32.615,-348.956517,-348.948181,-348.947237,-348.988696,8
8492,CC1(C)N2CC1(O)C2,1.464,71.63,-0.2376,0.0714,0.309,0.164578,31.87,-364.984901,-364.976611,-364.975666,-365.017139,8
8493,CC1(O)C2CC1(C)C2,1.234,75.36,-0.2523,0.075,0.3272,0.176142,32.631,-348.962829,-348.954608,-348.953664,-348.994515,8
8494,CC12CC(O1)C2(C)O,1.6033,68.13,-0.2315,0.0699,0.3013,0.151278,31.73,-384.882419,-384.874256,-384.873312,-384.914087,8
8495,CC1(O)C2CC1(O)C2,1.8846,67.76,-0.2481,0.0683,0.3165,0.15289,31.27,-384.890758,-384.882921,-384.881976,-384.922071,8
8496,CC12CC(C1)C2(C)C,0.2161,82.46,-0.2745,0.0865,0.3609,0.199719,33.811,-313.028842,-313.020224,-313.01928,-313.061232,8
8497,CC12CC3(C)C1CC23,0.0608,79.89,-0.2718,0.1012,0.373,0.176607,30.488,-311.810583,-311.803002,-311.802058,-311.841635,8
8498,CC12CC3(C)C1CN23,1.5892,76.24,-0.2226,0.0975,0.3202,0.164943,29.782,-327.845992,-327.838522,-327.837578,-327.876951,8
8499,CC12CC3(C)C1OC23,1.7982,72.17,-0.2277,0.0856,0.3132,0.152508,29.179,-347.724848,-347.71746,-347.716516,-347.755818,8
8500,CC12CC3(O)C1CC23,1.41,72.21,-0.251,0.0821,0.3331,0.153309,29.184,-347.736817,-347.729573,-347.728629,-347.767552,8
8501,CC12CC3(O)C1NC23,2.0135,68.47,-0.2199,0.0746,0.2945,0.142108,28.383,-363.771548,-363.764436,-363.763491,-363.80222,8
8502,CC12CC3(O)C1OC23,2.8171,64.56,-0.2281,0.0727,0.3008,0.128944,27.975,-383.648051,-383.64094,-383.639996,-383.678789,8
8503,CC12NC3(C)C1NC23,1.4829,72.43,-0.2189,0.0779,0.2968,0.153913,29.043,-343.882961,-343.875606,-343.874662,-343.913925,8
8504,CC12NC3(C)C1OC23,1.3973,68.54,-0.2316,0.066,0.2976,0.140879,28.574,-363.76057,-363.753256,-363.752312,-363.791543,8
8505,CC12OC3(C)C1CC23,1.5488,72.09,-0.2233,0.0959,0.3192,0.152264,29.382,-347.731455,-347.724006,-347.723061,-347.7625,8
8506,CC12OC3(C)C1NC23,1.2704,68.55,-0.2313,0.072,0.3033,0.140851,28.63,-363.763988,-363.756666,-363.755722,-363.794965,8
8507,CC12OC3(C)C1OC23,0.216,64.8,-0.2384,0.064,0.3024,0.127755,28.153,-383.640772,-383.633495,-383.632551,-383.671756,8
8508,OC12CC3(O)C1CC23,1.2678,64.59,-0.2516,0.0693,0.3208,0.129906,27.924,-383.660055,-383.653145,-383.6522,-383.690479,8
8509,OC12CC3(O)C1NC23,1.7022,60.66,-0.2264,0.0651,0.2915,0.118718,27.028,-399.69569,-399.688978,-399.688034,-399.725989,8
8510,OC12CC3(O)C1OC23,3.277,57.0,-0.2271,0.0608,0.2879,0.105323,26.807,-419.568356,-419.56153,-419.560586,-419.59884,8
8511,CC12CC3(C)CC1C23,0.2684,79.13,-0.2364,0.0947,0.3311,0.177106,30.549,-311.833634,-311.826077,-311.825133,-311.864654,8
8512,CC12CC3(C)CC1N23,1.5723,75.26,-0.2348,0.0914,0.3262,0.165626,29.664,-327.888608,-327.881136,-327.880191,-327.919629,8
8513,CC12CC3(C)CN1C23,1.7431,75.33,-0.228,0.0853,0.3134,0.165381,29.722,-327.87418,-327.866706,-327.865762,-327.905199,8
8514,CC12CC3(C)OC1C23,1.7106,71.56,-0.2217,0.0849,0.3066,0.152708,29.298,-347.750898,-347.743503,-347.742559,-347.781868,8
8515,CC12CC3(O)C(O1)C23,0.5874,63.8,-0.2171,0.0738,0.2909,0.129188,28.074,-383.671517,-383.664488,-383.663543,-383.702111,8
8516,CC12CC3(O)CC1C23,1.0947,71.59,-0.2336,0.0779,0.3115,0.153335,29.503,-347.758399,-347.751008,-347.750064,-347.789366,8
8517,CC12CC3(O)CN1C23,2.0764,67.91,-0.225,0.0683,0.2933,0.14149,28.721,-363.798328,-363.79095,-363.790006,-363.829475,8
8518,CC12CC3C1C3(O)C2,1.1197,71.43,-0.2383,0.0825,0.3209,0.15355,29.365,-347.755139,-347.747924,-347.74698,-347.785815,8
8519,CC12OC3(C)CC1C23,1.4924,71.7,-0.2225,0.0911,0.3136,0.152715,29.309,-347.755177,-347.747798,-347.746854,-347.786128,8
8520,OC12CC3(O)CC1C23,2.3052,64.01,-0.2412,0.0734,0.3146,0.12975,28.322,-383.679391,-383.672354,-383.67141,-383.70999,8
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8600,OC1CC23CC(C2)C13,1.5612,73.38,-0.2278,0.0641,0.2919,0.154743,27.443,-347.676951,-347.670332,-347.669387,-347.70718,8
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8610,C(#N)C(C#N)(C#N)N,3.4886,56.46,-0.3279,-0.0634,0.2645,0.059576,26.862,-372.492707,-372.484819,-372.483875,-372.524976,8
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8612,C#CC(C#C)(C#N)O,4.7882,62.83,-0.2934,-0.035,0.2584,0.067783,29.87,-360.171635,-360.163204,-360.16226,-360.204232,8
8613,C#CC(C#N)(C#N)O,4.7739,57.9,-0.3255,-0.0582,0.2672,0.057244,27.928,-376.271284,-376.26319,-376.262246,-376.303696,8
8614,CC(C=O)(C#C)C#C,1.9145,70.34,-0.256,-0.0401,0.2159,0.102175,32.024,-345.337252,-345.32826,-345.327316,-345.370644,8
8615,CC(C=O)(C#C)C#N,2.9997,65.1,-0.2794,-0.0612,0.2182,0.091771,29.997,-361.441413,-361.432746,-361.431802,-361.474678,8
8616,CC(C=O)(C#N)C#N,2.1473,59.99,-0.3067,-0.0838,0.2228,0.081287,28.072,-377.541983,-377.533639,-377.532695,-377.575102,8
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8618,OC(C=O)(C#C)C#N,3.4629,58.18,-0.2973,-0.0792,0.2181,0.068331,28.195,-397.36156,-397.353479,-397.352535,-397.39415,8
8619,C(=O)C(C#N)(C#N)O,2.7843,53.13,-0.3312,-0.1027,0.2285,0.057714,26.332,-413.459907,-413.452146,-413.451201,-413.492298,8
8620,CC(C=O)(C=O)C#C,3.2417,64.79,-0.257,-0.0495,0.2075,0.102036,30.916,-382.518288,-382.509239,-382.508294,-382.552287,8
8621,CC(C=O)(C=O)C#N,3.0909,59.91,-0.2835,-0.0867,0.1967,0.091549,28.953,-398.62132,-398.612579,-398.611635,-398.655352,8
8622,C#CC(C=O)(C=O)O,0.8666,58.08,-0.2636,-0.0713,0.1923,0.078681,29.118,-418.442807,-418.434359,-418.433415,-418.476119,8
8623,C(=O)C(C=O)(C#N)O,2.6194,53.75,-0.2902,-0.0985,0.1917,0.068146,27.245,-434.540229,-434.532146,-434.531202,-434.573228,8
8624,CC(C=O)(C=O)C=O,1.2962,58.97,-0.2636,-0.0587,0.2049,0.10223,29.674,-419.695553,-419.686549,-419.685605,-419.730059,8
8625,C(=O)C(C=O)(C=O)O,1.5266,54.83,-0.2673,-0.082,0.1853,0.079057,27.816,-455.623782,-455.615655,-455.61471,-455.656584,8
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8842,CN(C=O)C(=O)CN,2.367,63.19,-0.2501,-0.0324,0.2176,0.129681,30.935,-417.102972,-417.093807,-417.092863,-417.13767,8
8843,CN(C=O)C(=O)CO,2.1962,60.09,-0.2744,-0.0434,0.231,0.11719,29.652,-436.983263,-436.974626,-436.973682,-437.016875,8
8844,CNC(=O)C(C)C=O,1.487,66.9,-0.2493,-0.0446,0.2047,0.139744,32.056,-401.047496,-401.037975,-401.03703,-401.082658,8
8845,CNC(=O)C(O)C=O,1.9254,59.93,-0.2529,-0.0459,0.207,0.117193,29.825,-436.977001,-436.968309,-436.967365,-437.010934,8
8846,CNC(=O)N(C)C=N,3.0835,70.13,-0.2393,0.0134,0.2527,0.142081,31.867,-397.222835,-397.213449,-397.212504,-397.257934,8
8847,CNC(=O)N(C)C=O,4.9934,64.71,-0.2551,-0.0033,0.2518,0.129712,30.886,-417.121678,-417.112508,-417.111564,-417.156343,8
8848,CN(C=O)C(=N)OC,2.5757,64.83,-0.2565,-0.0108,0.2456,0.129611,30.368,-417.087611,-417.078739,-417.077795,-417.121463,8
8849,COC(=O)C(C)C=O,2.663,62.82,-0.2556,-0.0357,0.2199,0.127361,30.904,-420.919612,-420.910237,-420.909293,-420.955234,8
8850,COC(=O)C(O)C=O,3.6343,56.01,-0.2753,-0.0527,0.2226,0.104018,29.146,-456.843478,-456.83475,-456.833805,-456.877672,8
8851,CN(C=N)C(=O)OC,1.7763,65.83,-0.2481,0.0017,0.2498,0.129948,30.305,-417.102409,-417.093384,-417.09244,-417.136614,8
8852,CN(C=O)C(=O)OC,3.7931,60.52,-0.2676,-0.0155,0.2521,0.117515,29.366,-437.000781,-436.991961,-436.991017,-437.034664,8
8853,OCC(=O)C(O)C=O,2.6706,56.15,-0.2726,-0.0708,0.2017,0.103338,29.588,-456.820411,-456.811767,-456.810823,-456.854408,8
8854,CC(CO)C(=O)C#C,1.4766,67.85,-0.2627,-0.0582,0.2045,0.126961,32.656,-383.71415,-383.704768,-383.703824,-383.748578,8
8855,CC(CO)C(=O)C#N,3.7768,62.62,-0.2861,-0.0869,0.1992,0.116317,30.871,-399.814633,-399.805535,-399.80459,-399.848943,8
8856,CCC(C)C(=O)C#C,2.6991,75.09,-0.2597,-0.0555,0.2043,0.150318,33.949,-347.792585,-347.782936,-347.781992,-347.82748,8
8857,CCC(C)C(=O)C#N,3.7384,69.76,-0.2913,-0.0838,0.2076,0.139756,32.142,-363.893635,-363.884294,-363.88335,-363.928329,8
8858,CCC(O)C(=O)C#C,3.0636,68.88,-0.2708,-0.0724,0.1984,0.127106,32.175,-383.722218,-383.713143,-383.712199,-383.756222,8
8859,CCC(O)C(=O)C#N,1.8794,63.85,-0.2927,-0.1013,0.1914,0.116284,30.606,-399.820311,-399.811421,-399.810477,-399.854304,8
8860,CCN(C)C(=N)C#N,3.2969,73.09,-0.237,-0.039,0.1981,0.141739,31.759,-360.0575,-360.04834,-360.047396,-360.091647,8
8861,CCN(C)C(=O)C#C,3.5665,73.65,-0.2426,-0.0232,0.2194,0.139866,32.713,-363.855526,-363.846153,-363.845209,-363.889883,8
8862,CCN(C)C(=O)C#N,5.1736,68.15,-0.2675,-0.0479,0.2195,0.129434,30.831,-379.958431,-379.949376,-379.948432,-379.992651,8
8863,CNC(C)C(=O)C#N,4.6318,67.45,-0.2478,-0.0804,0.1673,0.128413,31.592,-379.929336,-379.920024,-379.91908,-379.964275,8
8864,COC(C)C(=O)C#C,2.0349,67.77,-0.2504,-0.0633,0.187,0.126376,32.315,-383.706337,-383.69693,-383.695986,-383.740973,8
8865,COC(C)C(=O)C#N,4.177,63.57,-0.2794,-0.0864,0.1931,0.115517,30.602,-399.802599,-399.79344,-399.792496,-399.837178,8
8866,OCC(O)C(=O)C#C,2.3977,61.89,-0.2643,-0.0804,0.1839,0.104245,30.365,-419.644424,-419.635856,-419.634911,-419.677868,8
8867,OCC(O)C(=O)C#N,2.7279,56.34,-0.2825,-0.1017,0.1808,0.09305,29.181,-435.73865,-435.730101,-435.729156,-435.772282,8
8868,CC(CO)C(=O)C=O,1.0082,61.84,-0.2511,-0.0988,0.1523,0.127143,31.542,-420.889506,-420.880229,-420.879285,-420.924227,8
8869,CCC(C)C(=O)C=O,1.2039,68.87,-0.2477,-0.0936,0.1541,0.150461,32.888,-384.968072,-384.958498,-384.957554,-385.003088,8
8870,CCC(O)C(=O)C=O,0.9376,62.82,-0.2666,-0.1093,0.1573,0.127074,31.353,-420.895403,-420.886293,-420.885348,-420.929691,8
8871,CCN(C)C(=N)C=O,3.5651,72.1,-0.2278,-0.0671,0.1607,0.15236,32.397,-381.125603,-381.116264,-381.115319,-381.160042,8
8872,CCN(C)C(=O)C=O,2.661,67.4,-0.2487,-0.0725,0.1762,0.140119,31.58,-401.030529,-401.021201,-401.020257,-401.065417,8
8873,COC(C)C(=O)C=O,1.8566,62.72,-0.2501,-0.0974,0.1527,0.126239,31.345,-420.877794,-420.868432,-420.867488,-420.912577,8
8874,OCC(O)C(=O)C=O,1.8653,56.0,-0.2655,-0.1168,0.1487,0.1042,29.506,-456.81746,-456.808889,-456.807944,-456.851145,8
8875,CC(CO)C(=O)CO,2.5302,64.72,-0.2633,-0.0267,0.2366,0.150857,33.694,-422.087121,-422.077384,-422.07644,-422.122502,8
8876,CCC(=O)C(C)CO,1.2831,71.54,-0.2396,-0.009,0.2306,0.173894,35.594,-386.163575,-386.153239,-386.152295,-386.199639,8
8877,CCC(=O)C(C)OC,2.587,72.29,-0.2398,-0.0101,0.2297,0.173166,35.281,-386.157013,-386.146754,-386.145809,-386.193134,8
8878,CCC(=O)C(O)CO,2.4122,64.94,-0.2585,-0.0321,0.2263,0.151318,33.171,-422.095078,-422.085646,-422.084702,-422.130083,8
8879,CCC(C)C(=O)CC,2.3918,78.76,-0.2363,-0.0059,0.2304,0.197317,36.83,-350.241575,-350.231015,-350.230071,-350.278334,8
8880,CCC(C)C(=O)CO,3.0215,71.93,-0.2611,-0.023,0.2381,0.174404,34.907,-386.165699,-386.155785,-386.15484,-386.201274,8
8881,CCC(C)C(=O)NC,3.3068,76.57,-0.2388,0.0394,0.2782,0.187116,36.052,-366.308729,-366.298282,-366.297338,-366.345178,8
8882,CCC(C)C(=O)OC,1.6032,71.97,-0.2639,0.018,0.2819,0.174664,34.68,-386.186212,-386.176092,-386.175148,-386.222186,8
8883,CCC(O)C(=O)CC,2.8175,72.23,-0.2625,-0.0235,0.239,0.174298,34.954,-386.171978,-386.162088,-386.161144,-386.207242,8
8884,CCC(O)C(=O)CO,1.7755,65.27,-0.2744,-0.0397,0.2347,0.150926,33.425,-422.093417,-422.083919,-422.082974,-422.128287,8
8885,CCC(O)C(=O)NC,4.0418,69.5,-0.2539,0.023,0.2769,0.163929,34.215,-402.239166,-402.229325,-402.228381,-402.2745,8
8886,CCC(O)C(=O)OC,2.6819,65.36,-0.2658,0.0037,0.2694,0.151515,33.056,-422.114698,-422.10512,-422.104176,-422.149509,8
8887,CCC(=O)N(C)CC,3.332,76.6,-0.2311,0.0377,0.2687,0.186965,35.554,-366.302587,-366.292291,-366.291347,-366.338589,8
8888,CCN(C)C(=O)CO,4.4505,69.37,-0.246,0.0234,0.2694,0.16392,33.603,-402.227992,-402.218259,-402.217315,-402.263522,8
8889,CCN(C)C(=O)NC,3.5913,73.55,-0.2245,0.0693,0.2938,0.175786,35.142,-382.359014,-382.348614,-382.34767,-382.395295,8
8890,CCN(C)C(=O)OC,2.1909,69.59,-0.2342,0.0629,0.2971,0.163706,33.62,-402.241601,-402.231502,-402.230558,-402.277872,8
8891,CNC(=O)C(C)CO,2.4384,69.36,-0.2415,0.035,0.2765,0.163652,34.817,-402.230759,-402.22052,-402.219575,-402.266979,8
8892,CNC(=O)C(C)OC,3.2816,69.87,-0.238,0.0376,0.2756,0.163342,34.232,-402.227427,-402.217365,-402.216421,-402.263094,8
8893,CNC(=O)C(O)CO,3.4859,61.91,-0.2523,0.0227,0.275,0.14141,32.15,-438.164538,-438.155401,-438.154457,-438.198696,8
8894,CNC(C)C(=O)OC,1.6664,69.01,-0.2157,0.0156,0.2312,0.16346,34.002,-402.221682,-402.211754,-402.21081,-402.257007,8
8895,COC(=O)C(C)CO,0.3898,64.82,-0.2653,0.0155,0.2808,0.151289,33.403,-422.108039,-422.098183,-422.097238,-422.143467,8
8896,COC(=O)C(N)CO,3.098,61.55,-0.2328,0.009,0.2419,0.140714,32.733,-438.151658,-438.142045,-438.141101,-438.186647,8
8897,COC(=O)C(O)CO,2.8376,58.18,-0.2606,-0.0049,0.2556,0.128614,31.237,-458.037488,-458.028414,-458.02747,-458.071764,8
8898,COC(C)C(=O)CO,3.7305,65.27,-0.2622,-0.0272,0.235,0.150122,33.463,-422.080486,-422.07079,-422.069846,-422.115735,8
8899,COC(C)C(=O)OC,2.4755,65.65,-0.2495,0.0053,0.2548,0.150708,33.108,-422.097621,-422.08777,-422.086825,-422.133206,8
8900,OCC(O)C(=O)CO,2.4202,57.86,-0.2723,-0.0393,0.233,0.127783,32.028,-458.014739,-458.00565,-458.004706,-458.048815,8
8901,CC(C#C)C(O)CO,2.2396,69.66,-0.256,0.0459,0.3019,0.150937,34.753,-384.897766,-384.888216,-384.887271,-384.932007,8
8902,CC(C#N)C(O)CO,4.3244,64.51,-0.2751,0.0373,0.3125,0.140503,33.093,-401.00507,-400.99571,-400.994766,-401.039273,8
8903,CC(CO)C(C)C#C,1.0228,77.04,-0.2559,0.0538,0.3097,0.174017,36.582,-348.97168,-348.961626,-348.960682,-349.006228,8
8904,CC(CO)C(C)C#N,3.2079,71.83,-0.2747,0.0349,0.3096,0.163709,34.533,-365.081056,-365.071305,-365.070361,-365.115554,8
8905,CC(CO)C(N)C#N,3.9002,68.26,-0.2671,0.0268,0.2938,0.152958,34.028,-381.123967,-381.114306,-381.113362,-381.158377,8
8906,CC(CO)C(O)C#C,0.3961,69.64,-0.265,0.0305,0.2954,0.15027,35.393,-384.895434,-384.885511,-384.884567,-384.929952,8
8907,CC(CO)C(O)C#N,3.9493,64.6,-0.2799,0.01,0.2899,0.139996,33.288,-401.001805,-400.992276,-400.991331,-401.036126,8
8908,CCC(C)C(C)C#C,0.6727,84.35,-0.2576,0.0572,0.3148,0.197546,37.791,-313.048996,-313.038745,-313.037801,-313.083784,8
8909,CCC(C)C(C)C#N,4.0584,79.03,-0.3104,0.0385,0.3489,0.187411,35.662,-329.158611,-329.148722,-329.147778,-329.193251,8
8910,CCC(C)C(N)C#N,4.7661,75.47,-0.2597,0.0251,0.2849,0.176332,35.332,-345.19945,-345.189645,-345.188701,-345.233997,8
8911,CCC(C)C(O)C#C,1.2873,77.18,-0.2632,0.0325,0.2958,0.173705,36.661,-348.974066,-348.96396,-348.963016,-349.008863,8
8912,CCC(C)C(O)C#N,3.4102,72.0,-0.2979,0.0123,0.3101,0.163438,34.589,-365.081029,-365.071291,-365.070347,-365.115648,8
8913,CCC(N)C(N)C#N,4.0153,72.52,-0.2481,0.0367,0.2848,0.165372,34.988,-361.246633,-361.236838,-361.235894,-361.281193,8
8914,CCC(O)C(C)C#C,1.76,77.34,-0.2546,0.0528,0.3073,0.173603,36.775,-348.975466,-348.965302,-348.964358,-349.010345,8
8915,CCC(O)C(C)C#N,4.9869,72.17,-0.2835,0.0346,0.3181,0.163458,34.632,-365.084496,-365.074728,-365.073784,-365.119135,8
8916,CCC(O)C(N)C#N,3.9344,68.88,-0.2699,0.0273,0.2972,0.152681,34.138,-381.128176,-381.118556,-381.117612,-381.162548,8
8917,CCC(O)C(O)C#C,0.1327,70.26,-0.253,0.03,0.283,0.149976,35.555,-384.899141,-384.889211,-384.888267,-384.93371,8
8918,CCC(O)C(O)C#N,3.967,65.19,-0.2797,0.0095,0.2892,0.139777,33.422,-401.005303,-400.995805,-400.994861,-401.039565,8
8919,CCN(C)C(C)C#N,4.1025,76.55,-0.2327,0.0329,0.2656,0.17561,34.642,-345.185468,-345.175778,-345.174834,-345.220009,8
8920,CNC(C)C(O)C#N,4.8427,68.33,-0.2549,0.0244,0.2792,0.153183,32.942,-381.122537,-381.113329,-381.112385,-381.156347,8
8921,COC(C)C(C)C#C,1.0641,77.61,-0.251,0.056,0.307,0.173348,36.273,-348.968593,-348.958457,-348.957513,-349.003509,8
8922,COC(C)C(C)C#N,3.8275,72.41,-0.269,0.037,0.306,0.163103,34.214,-365.077516,-365.067717,-365.066773,-365.112294,8
8923,COC(C)C(N)C#N,4.2213,68.36,-0.2542,0.0238,0.278,0.152286,33.743,-381.116746,-381.107058,-381.106114,-381.151442,8
8924,COC(C)C(O)C#C,2.4103,69.8,-0.2588,0.0407,0.2995,0.150141,34.662,-384.891229,-384.881474,-384.88053,-384.925799,8
8925,COC(C)C(O)C#N,4.4289,64.94,-0.2776,0.0206,0.2982,0.139837,32.593,-400.998801,-400.989395,-400.988451,-401.033252,8
8926,NC(C#N)C(O)CO,6.9425,61.34,-0.2631,0.0253,0.2884,0.129722,32.334,-417.048409,-417.03929,-417.038346,-417.082145,8
8927,NC(CO)C(N)C#N,2.7404,64.75,-0.256,0.0113,0.2674,0.142537,32.962,-397.169528,-397.160373,-397.159429,-397.203361,8
8928,NC(CO)C(O)C#N,4.9092,61.15,-0.2707,0.0234,0.294,0.130361,31.635,-417.053002,-417.044146,-417.043201,-417.086471,8
8929,OCC(O)C(O)C#C,1.6984,62.98,-0.2611,0.0283,0.2895,0.127106,33.798,-420.821504,-420.812043,-420.811099,-420.855576,8
8930,OCC(O)C(O)C#N,5.2351,57.96,-0.2836,0.0072,0.2908,0.116716,31.771,-436.927471,-436.918366,-436.917422,-436.961373,8
8931,CC(C=O)C(O)CO,2.9342,64.69,-0.2481,-0.0277,0.2204,0.15099,33.571,-422.075793,-422.06622,-422.065276,-422.110799,8
8932,CC(CO)C(C)C=O,1.6748,72.08,-0.2465,-0.02,0.2265,0.173704,35.508,-386.149654,-386.139498,-386.138554,-386.18507,8
8933,CC(CO)C(O)C=O,0.9051,64.86,-0.2644,-0.04,0.2244,0.150821,33.546,-422.080414,-422.070916,-422.069972,-422.114725,8
8934,CC(CO)N(C)C=O,4.7094,68.99,-0.2316,0.0392,0.2707,0.163496,34.151,-402.216303,-402.206391,-402.205447,-402.251431,8
8935,CCC(C)C(C)C=O,2.7964,79.13,-0.2437,-0.0171,0.2266,0.197242,36.738,-350.226818,-350.216426,-350.215482,-350.262661,8
8936,CCC(C)C(O)C=O,2.264,72.34,-0.2691,-0.0381,0.231,0.174275,34.796,-386.156619,-386.146886,-386.145942,-386.191478,8
8937,CCC(C)N(C)C=O,3.9071,76.12,-0.2385,0.034,0.2725,0.186942,35.387,-366.298534,-366.288456,-366.287512,-366.333864,8
8938,CCC(O)C(C)C=O,3.0391,72.07,-0.2444,-0.0152,0.2292,0.173746,35.499,-386.15582,-386.145729,-386.144785,-386.191081,8
8939,CCC(O)C(O)C=O,2.3147,65.26,-0.2617,-0.0365,0.2252,0.150709,33.543,-422.085581,-422.076166,-422.075221,-422.119817,8
8940,COC(C)C(C)C=O,3.0266,72.64,-0.2486,-0.0221,0.2266,0.17299,35.225,-386.145238,-386.134975,-386.13403,-386.181148,8
8941,COC(C)C(O)C=O,3.189,65.38,-0.2595,-0.0294,0.2302,0.15009,33.239,-422.074045,-422.064487,-422.063543,-422.108573,8
8942,OCC(O)C(O)C=O,1.7998,58.05,-0.2662,-0.0371,0.2291,0.127994,31.594,-458.009271,-458.000395,-457.999451,-458.043037,8
8943,CC(CO)C(C)CO,1.656,74.68,-0.2577,0.077,0.3347,0.198006,37.807,-387.33273,-387.322235,-387.32129,-387.368075,8
8944,CC(CO)C(O)CO,2.2771,67.16,-0.2551,0.0605,0.3156,0.175025,36.012,-423.264267,-423.254241,-423.253296,-423.299134,8
8945,CCC(C)C(C)CC,0.0249,88.94,-0.2931,0.0849,0.378,0.244833,40.332,-315.487648,-315.47668,-315.475736,-315.52357,8
8946,CCC(C)C(C)CO,1.3036,81.8,-0.2617,0.0793,0.341,0.221258,39.176,-351.410262,-351.39935,-351.398406,-351.446793,8
8947,CCC(C)C(C)OC,1.0264,82.38,-0.2473,0.085,0.3323,0.220716,38.807,-351.408443,-351.397626,-351.396682,-351.444224,8
8948,CCC(C)C(O)CC,1.3573,81.97,-0.2603,0.0736,0.3339,0.221044,39.25,-351.419173,-351.408367,-351.407423,-351.45485,8
8949,CCC(C)C(O)CO,2.4049,74.44,-0.255,0.0634,0.3184,0.198409,37.227,-387.343033,-387.332847,-387.331903,-387.378008,8
8950,CCC(O)C(C)CO,0.2161,74.73,-0.2571,0.073,0.3301,0.197659,37.99,-387.341586,-387.331016,-387.330072,-387.376954,8
8951,CCC(O)C(C)OC,2.2908,75.12,-0.2519,0.077,0.3289,0.19758,37.262,-387.340032,-387.329586,-387.328642,-387.375388,8
8952,CCC(O)C(O)CC,0.0014,74.83,-0.2491,0.068,0.3171,0.197476,38.059,-387.347683,-387.337137,-387.336193,-387.38297,8
8953,CCC(O)C(O)CO,1.5239,67.73,-0.2599,0.0608,0.3207,0.174505,36.349,-423.271207,-423.26108,-423.260135,-423.306096,8
8954,COC(C)C(C)CO,2.2885,75.28,-0.2491,0.0769,0.326,0.197195,37.591,-387.329787,-387.319149,-387.318205,-387.365425,8
8955,COC(C)C(C)OC,0.0,75.76,-0.2484,0.0901,0.3385,0.196408,37.373,-387.327093,-387.31628,-387.315336,-387.36351,8
8956,COC(C)C(O)CO,3.4186,67.67,-0.2457,0.0703,0.316,0.174845,35.319,-423.263444,-423.253536,-423.252592,-423.298306,8
8957,OCC(O)C(O)CO,0.0012,60.47,-0.2583,0.0546,0.3129,0.152196,34.069,-459.195407,-459.186015,-459.18507,-459.229536,8
8958,C#CC#CC(=O)C#C,3.4399,81.85,-0.2684,-0.1011,0.1673,0.057083,27.43,-342.916273,-342.908369,-342.907425,-342.94908,8
8959,C#CC(=O)C#CC#N,3.8153,72.77,-0.3019,-0.1262,0.1756,0.046737,25.301,-359.010919,-359.003363,-359.002419,-359.043608,8
8960,C#CC#CC(=O)C#N,4.859,76.32,-0.2929,-0.1281,0.1648,0.04653,25.527,-359.013946,-359.006366,-359.005422,-359.046608,8
8961,C(#CC(=O)C#N)C#N,0.6333,67.05,-0.334,-0.1551,0.1789,0.036026,23.569,-375.105034,-375.097763,-375.096818,-375.13758,8
8962,C#CCNC(=N)C#N,2.7685,68.15,-0.2585,-0.0455,0.213,0.093962,29.542,-357.616445,-357.607706,-357.606762,-357.650865,8
8963,C(C#N)NC(=N)C#N,1.9688,63.08,-0.2801,-0.062,0.2181,0.083818,27.332,-373.71996,-373.711759,-373.710815,-373.753952,8
8964,C#CCCC(=O)C#C,2.5886,71.0,-0.262,-0.0629,0.1991,0.103155,30.737,-345.349817,-345.340997,-345.340052,-345.383982,8
8965,C#CCCC(=O)C#N,2.9117,65.56,-0.2789,-0.0926,0.1862,0.092567,28.894,-361.449128,-361.440623,-361.439679,-361.483089,8
8966,C#CC(=O)CCC#N,3.8667,66.02,-0.2861,-0.0761,0.21,0.09295,28.594,-361.457648,-361.449215,-361.448271,-361.491615,8
8967,C(CC(=O)C#N)C#N,1.0726,60.57,-0.3186,-0.1068,0.2117,0.082309,26.813,-377.555034,-377.546907,-377.545963,-377.588779,8
8968,C#CCNC(=O)C#C,3.4311,68.81,-0.2616,-0.0314,0.2302,0.092695,30.004,-361.413955,-361.405329,-361.404385,-361.448197,8
8969,C#CCOC(=O)C#C,1.6396,64.91,-0.28,-0.0478,0.2323,0.080144,28.557,-381.286965,-381.27865,-381.277706,-381.320713,8
8970,C#CCOC(=O)C#N,4.0119,59.66,-0.2955,-0.076,0.2195,0.069605,26.702,-397.385085,-397.377086,-397.376141,-397.418678,8
8971,C#CC(=O)OCC#N,2.7855,59.93,-0.3027,-0.0645,0.2382,0.069738,26.517,-397.390335,-397.382375,-397.381431,-397.424012,8
8972,C(C#N)OC(=O)C#N,2.5353,54.67,-0.342,-0.0941,0.2479,0.059158,24.726,-413.485887,-413.478233,-413.477289,-413.519385,8
8973,C#CC(=O)C#CC=O,3.259,68.84,-0.2888,-0.1036,0.1852,0.056781,26.423,-380.079348,-380.071185,-380.07024,-380.113353,8
8974,C(=O)C#CC(=O)C#N,2.5642,62.78,-0.3074,-0.1328,0.1746,0.046077,24.693,-396.174984,-396.167097,-396.166153,-396.208902,8
8975,C(=O)C#CC(=O)C=O,1.8849,61.08,-0.2807,-0.1277,0.153,0.056571,25.604,-417.254316,-417.246118,-417.245174,-417.288663,8
8976,C#CC#CC(=O)C=O,2.1258,74.01,-0.2686,-0.1206,0.148,0.056957,26.496,-380.091854,-380.083936,-380.082991,-380.125051,8
8977,C(=O)C(=O)C#CC#N,1.4423,65.82,-0.2888,-0.1493,0.1394,0.046213,24.614,-396.180018,-396.172333,-396.171388,-396.213322,8
8978,C#CCNC(=N)C=O,3.3258,67.59,-0.246,-0.0728,0.1732,0.104746,30.09,-378.690857,-378.68207,-378.681126,-378.725088,8
8979,C(C#N)NC(=N)C=O,1.6284,62.39,-0.2667,-0.0867,0.18,0.094469,27.954,-394.795658,-394.7873,-394.786355,-394.829764,8
8980,C#CCCC(=O)C=O,0.319,64.62,-0.2553,-0.1011,0.1542,0.103122,29.708,-382.525251,-382.516476,-382.515532,-382.559815,8
8981,C(CC(=O)C=O)C#N,3.1455,59.69,-0.2721,-0.114,0.158,0.092883,27.62,-398.632483,-398.624086,-398.623142,-398.666843,8
8982,C#CCNC(=O)C=O,1.8532,62.42,-0.257,-0.0817,0.1753,0.093155,28.595,-398.594697,-398.586304,-398.58536,-398.628862,8
8983,C#CCOC(=O)C=O,1.5944,57.58,-0.2696,-0.0895,0.1801,0.080316,27.471,-418.460937,-418.452697,-418.451753,-418.494939,8
8984,C(C#N)OC(=O)C=O,0.2528,54.1,-0.2883,-0.1061,0.1822,0.069586,25.642,-434.562648,-434.554664,-434.55372,-434.596708,8
8985,C(C=O)NC(=N)C#N,2.4288,62.49,-0.2551,-0.0561,0.199,0.094074,28.361,-394.794891,-394.786394,-394.78545,-394.829016,8
8986,N=COCC(=O)C#C,5.0284,64.63,-0.2627,-0.0755,0.1873,0.092475,28.449,-398.561782,-398.553387,-398.552443,-398.59557,8
8987,N=COCC(=O)C#N,2.6576,59.17,-0.284,-0.1052,0.1788,0.081639,26.76,-414.659136,-414.650986,-414.650042,-414.692881,8
8988,C#CC(=O)CCC=O,3.5531,66.84,-0.2571,-0.0688,0.1882,0.102946,29.527,-382.526813,-382.517962,-382.517017,-382.561906,8
8989,C(CC(=O)C#N)C=O,1.5328,61.27,-0.2711,-0.0985,0.1725,0.09234,27.752,-398.625413,-398.616877,-398.615932,-398.660159,8
8990,C#CC(=O)NCC=O,3.6106,64.27,-0.2585,-0.0439,0.2146,0.092522,28.895,-398.593704,-398.585123,-398.584179,-398.628149,8
8991,C#CC(=O)OCC=O,3.5961,59.34,-0.2662,-0.0579,0.2083,0.080109,27.415,-418.466455,-418.458264,-418.45732,-418.500238,8
8992,C(C=O)OC(=O)C#N,1.4829,54.07,-0.2888,-0.0848,0.2039,0.06903,25.836,-434.563531,-434.555329,-434.554384,-434.598933,8
8993,C#CC(=O)CNC=O,2.7609,63.77,-0.2559,-0.0776,0.1783,0.092929,28.449,-398.600249,-398.591789,-398.590845,-398.635074,8
8994,C(C(=O)C#N)NC=O,2.2631,58.52,-0.2723,-0.1074,0.1649,0.082054,26.816,-414.697124,-414.688873,-414.687928,-414.734645,8
8995,C#CC(=O)COC=O,6.0333,59.8,-0.2812,-0.0824,0.1989,0.080299,27.406,-418.464859,-418.456674,-418.455729,-418.498405,8
8996,C(C(=O)C#N)OC=O,2.7614,54.42,-0.301,-0.1128,0.1882,0.069429,25.746,-434.561192,-434.553231,-434.552287,-434.59475,8
8997,C(C=O)NC(=N)C=O,4.638,61.66,-0.2455,-0.0818,0.1637,0.104689,29.002,-415.869328,-415.860662,-415.859718,-415.903652,8
8998,N=COCC(=O)C=O,4.1255,58.23,-0.2589,-0.1123,0.1466,0.091969,27.649,-435.727751,-435.719286,-435.718342,-435.762112,8
8999,C(CC(=O)C=O)C=O,1.9732,60.45,-0.2584,-0.107,0.1514,0.102889,28.542,-419.702211,-419.693394,-419.692449,-419.737736,8
9000,C(C=O)NC(=O)C=O,1.4014,57.91,-0.2635,-0.0906,0.1729,0.092949,27.525,-435.774192,-435.765827,-435.764882,-435.808644,8
9001,C(C=O)OC(=O)C=O,1.1344,52.96,-0.274,-0.1001,0.1739,0.080014,26.506,-455.640355,-455.632116,-455.631172,-455.674752,8
9002,C(C(=O)C=O)NC=O,0.108,58.19,-0.2658,-0.1128,0.153,0.092566,27.578,-435.767876,-435.759412,-435.758468,-435.802749,8
9003,C(C(=O)C=O)OC=O,4.9798,53.53,-0.2723,-0.119,0.1533,0.079754,26.643,-455.630383,-455.622102,-455.621158,-455.66457,8
9004,CC#CCC(=O)C#C,2.4428,74.68,-0.2508,-0.0588,0.192,0.102868,30.971,-345.357195,-345.347825,-345.346881,-345.393309,8
9005,CC#CCC(=O)C#N,3.8399,69.23,-0.2685,-0.0882,0.1803,0.092207,29.192,-361.456944,-361.447877,-361.446933,-361.492872,8
9006,CC#CCC(=O)C=O,1.1433,68.15,-0.2466,-0.0985,0.1481,0.102862,29.951,-382.533419,-382.524119,-382.523175,-382.569799,8
9007,CC#CCC(C)C#C,0.8882,83.44,-0.2454,0.0456,0.291,0.150376,34.743,-310.619753,-310.609724,-310.60878,-310.655643,8
9008,CC#CCC(C)C#N,4.4378,77.9,-0.2603,0.0284,0.2887,0.140144,32.662,-326.728182,-326.718508,-326.717564,-326.76391,8
9009,CC#CCC(N)C#N,3.1758,74.65,-0.2526,0.0228,0.2754,0.129169,32.271,-342.768518,-342.758899,-342.757955,-342.804392,8
9010,CC#CCC(O)C#C,1.1489,76.37,-0.2444,0.0287,0.2731,0.126636,33.519,-346.539988,-346.530136,-346.529192,-346.576199,8
9011,CC#CCC(O)C#N,3.7634,71.0,-0.2608,0.0081,0.2689,0.116245,31.515,-362.645991,-362.636493,-362.635549,-362.682012,8
9012,CC#CCC(C)C=O,2.9255,78.11,-0.2441,-0.0233,0.2208,0.15013,33.642,-347.797049,-347.786925,-347.78598,-347.83411,8
9013,CC#CCC(O)C=O,2.719,70.05,-0.2526,-0.0382,0.2144,0.12726,31.648,-383.726395,-383.716989,-383.716045,-383.762665,8
9014,CC#CCN(C)C=O,4.0444,75.04,-0.2454,0.0258,0.2712,0.140057,32.133,-363.861817,-363.852087,-363.851143,-363.898325,8
9015,C#CCN=C(C#N)N,4.7963,67.76,-0.2685,-0.0455,0.223,0.094149,29.565,-357.613894,-357.605583,-357.604639,-357.646757,8
9016,C#CC(=NCC#N)N,3.0173,68.79,-0.2588,-0.0366,0.2223,0.094165,29.55,-357.618596,-357.610262,-357.609318,-357.651575,8
9017,C(C#N)N=C(C#N)N,2.8987,62.89,-0.2843,-0.0602,0.2242,0.083636,27.678,-373.71965,-373.711612,-373.710668,-373.752555,8
9018,C(C=O)N=C(C#N)N,4.3082,64.09,-0.2609,-0.0543,0.2065,0.092923,29.258,-394.793521,-394.784758,-394.783813,-394.828434,8
9019,CC(C#C)C#CC#C,0.8504,85.21,-0.2465,-0.0175,0.229,0.103661,31.861,-308.178333,-308.169484,-308.16854,-308.211801,8
9020,CC(C#C)C#CC#N,4.9254,77.78,-0.2834,-0.0447,0.2387,0.093524,29.535,-324.278258,-324.2698,-324.268856,-324.311601,8
9021,CC(C#N)C#CC#C,3.717,79.8,-0.2622,-0.0342,0.228,0.093399,29.744,-324.284295,-324.275818,-324.274874,-324.317583,8
9022,CC(C#N)C#CC#N,4.659,72.39,-0.3067,-0.0624,0.2443,0.083137,27.554,-340.381936,-340.373819,-340.372875,-340.4151,8
9023,NC(C#C)C#CC#N,5.3708,74.16,-0.2731,-0.0507,0.2225,0.082709,28.999,-340.31723,-340.308903,-340.307959,-340.350451,8
9024,NC(C#N)C#CC#C,4.3702,76.69,-0.2621,-0.0425,0.2196,0.082526,29.245,-340.323028,-340.314673,-340.313729,-340.356209,8
9025,NC(C#N)C#CC#N,3.9041,69.42,-0.2948,-0.07,0.2248,0.072245,27.063,-356.420061,-356.412079,-356.411134,-356.453094,8
9026,OC(C#C)C#CC#C,1.3114,77.94,-0.254,-0.0342,0.2199,0.08013,30.458,-344.096459,-344.087911,-344.086967,-344.129709,8
9027,OC(C#C)C#CC#N,4.0817,70.5,-0.2914,-0.0605,0.2309,0.069973,28.136,-360.194959,-360.186812,-360.185868,-360.228062,8
9028,OC(C#N)C#CC#C,3.3977,72.68,-0.2726,-0.0533,0.2193,0.069748,28.405,-360.2002,-360.192018,-360.191074,-360.233267,8
9029,OC(C#N)C#CC#N,2.6824,65.23,-0.3179,-0.0806,0.2372,0.059463,26.221,-376.296053,-376.288243,-376.287299,-376.328967,8
9030,CC(C#C)C#CC=O,3.3005,75.02,-0.2683,-0.0639,0.2044,0.103518,30.621,-345.344286,-345.335168,-345.334224,-345.379613,8
9031,CC(C#N)C#CC=O,2.1718,69.59,-0.2812,-0.0781,0.2031,0.093182,28.618,-361.449479,-361.440719,-361.439775,-361.484438,8
9032,OC(C#C)C#CC=O,2.8538,67.69,-0.2746,-0.0712,0.2034,0.079997,29.235,-381.261616,-381.252829,-381.251885,-381.296338,8
9033,OC(C#N)C#CC=O,3.3631,62.29,-0.2894,-0.0878,0.2016,0.069522,27.296,-397.363949,-397.355504,-397.35456,-397.398566,8
9034,C#CCN=C(C=O)N,2.339,67.37,-0.2539,-0.0655,0.1884,0.105251,29.982,-378.697313,-378.688931,-378.687987,-378.730343,8
9035,C(C#N)N=C(C=O)N,2.0321,62.4,-0.2697,-0.0784,0.1913,0.094768,28.057,-394.804191,-394.796091,-394.795147,-394.837277,8
9036,C(C=O)N=C(C=O)N,2.4011,63.91,-0.2546,-0.0732,0.1813,0.10388,29.718,-415.877723,-415.868792,-415.867848,-415.913429,8
9037,CC(C=O)C#CC#C,2.1667,81.45,-0.247,-0.0442,0.2028,0.10351,30.793,-345.360142,-345.351222,-345.350278,-345.394422,8
9038,CC(C=O)C#CC#N,3.7719,73.97,-0.2751,-0.0653,0.2098,0.093319,28.529,-361.45916,-361.450614,-361.44967,-361.493336,8
9039,OC(C=O)C#CC#C,2.1371,73.46,-0.255,-0.0582,0.1968,0.080352,28.86,-381.282296,-381.274027,-381.273083,-381.31557,8
9040,OC(C=O)C#CC#N,3.7296,65.98,-0.2918,-0.079,0.2129,0.070124,26.61,-397.380117,-397.37224,-397.371296,-397.413216,8
9041,CC(C=O)C#CC=O,2.9098,71.21,-0.2671,-0.073,0.1941,0.103418,29.574,-382.52552,-382.51635,-382.515406,-382.561369,8
9042,OC(C=O)C#CC=O,1.4509,63.38,-0.2786,-0.0799,0.1987,0.080229,27.653,-418.447888,-418.439427,-418.438483,-418.482299,8
9043,CC(CCC#C)C#C,0.6427,80.28,-0.2566,0.0425,0.2992,0.150413,34.655,-310.606869,-310.597294,-310.59635,-310.641374,8
9044,CC(CCC#C)C#N,3.7196,74.94,-0.2725,0.0259,0.2983,0.140176,32.549,-326.715217,-326.70598,-326.705036,-326.749643,8
9045,CC(CCC#N)C#C,3.9163,75.11,-0.2735,0.0248,0.2983,0.140306,32.464,-326.715107,-326.70594,-326.704996,-326.749375,8
9046,CC(CCC#N)C#N,4.3246,69.78,-0.3275,0.0086,0.3361,0.129999,30.431,-342.821972,-342.813125,-342.812181,-342.856172,8
9047,CC(NCC#C)C#N,4.2585,70.98,-0.2515,0.0137,0.2652,0.128732,31.99,-342.747807,-342.738739,-342.737795,-342.782604,8
9048,CC(NCC#N)C#C,4.2863,72.05,-0.2517,0.0109,0.2626,0.128574,31.927,-342.746262,-342.737177,-342.736233,-342.780527,8
9049,CC(NCC#N)C#N,5.0082,66.78,-0.2726,-0.0066,0.2659,0.118197,29.953,-358.851993,-358.84321,-358.842266,-358.886238,8
9050,CC(OCC#C)C#C,1.4959,74.05,-0.2576,0.017,0.2746,0.125776,33.114,-346.515693,-346.506262,-346.505318,-346.550927,8
9051,CC(OCC#C)C#N,4.4833,68.84,-0.2747,-0.0013,0.2735,0.115511,31.067,-362.621614,-362.612549,-362.611604,-362.656396,8
9052,CC(OCC#N)C#C,4.6633,68.91,-0.2766,-0.0032,0.2734,0.115537,31.008,-362.621115,-362.612086,-362.611142,-362.655902,8
9053,CC(OCC#N)C#N,2.6305,62.35,-0.3212,-0.0165,0.3046,0.105671,28.895,-378.732572,-378.724057,-378.723113,-378.766427,8
9054,NC(CCC#C)C#N,2.5404,71.75,-0.2645,0.0227,0.2872,0.129481,32.006,-342.759447,-342.750409,-342.749465,-342.793526,8
9055,NC(CCC#N)C#N,3.8691,66.45,-0.281,0.0031,0.2841,0.119011,30.057,-358.861579,-358.852895,-358.851951,-358.895453,8
9056,OC(CCC#C)C#C,1.2488,73.12,-0.2581,0.0268,0.2849,0.126788,33.382,-346.530817,-346.521513,-346.520569,-346.565041,8
9057,OC(CCC#C)C#N,2.7374,67.91,-0.2723,0.0054,0.2777,0.116552,31.253,-362.636303,-362.627401,-362.626457,-362.670297,8
9058,OC(CCC#N)C#C,3.8506,68.07,-0.2825,0.015,0.2974,0.116676,31.173,-362.639315,-362.630431,-362.629487,-362.673288,8
9059,OC(CCC#N)C#N,2.5292,62.89,-0.3203,-0.0074,0.3129,0.106337,29.143,-378.743142,-378.734626,-378.733682,-378.776918,8
9060,CC(CCC#C)C=O,2.3849,75.27,-0.2493,-0.0243,0.225,0.150147,33.566,-347.784625,-347.774918,-347.773974,-347.820268,8
9061,CC(CCC#N)C=O,3.5094,70.04,-0.2615,-0.0358,0.2257,0.139958,31.444,-363.892314,-363.882985,-363.882041,-363.927824,8
9062,CC(NCC#N)C=O,2.9593,66.59,-0.2584,-0.0403,0.2181,0.128441,30.786,-379.927626,-379.918501,-379.917556,-379.96254,8
9063,CC(OCC#C)C=O,2.551,68.22,-0.2583,-0.0321,0.2262,0.125712,31.985,-383.698069,-383.688689,-383.687745,-383.733088,8
9064,CC(OCC#N)C=O,3.3728,63.13,-0.2713,-0.0447,0.2266,0.115432,29.935,-399.80286,-399.793854,-399.79291,-399.837684,8
9065,CN(CCC#C)C=O,3.1661,72.91,-0.2459,0.0236,0.2695,0.140138,32.011,-363.853179,-363.843899,-363.842955,-363.887982,8
9066,CN(CCC#N)C=O,1.6894,67.89,-0.2619,0.0091,0.271,0.12981,29.978,-379.95989,-379.950967,-379.950022,-379.994513,8
9067,OC(CCC#C)C=O,1.865,68.5,-0.2633,-0.0434,0.2198,0.127178,31.596,-383.715241,-383.706285,-383.705341,-383.749382,8
9068,OC(CCC#N)C=O,3.4051,63.19,-0.2909,-0.0553,0.2357,0.117005,29.447,-399.823287,-399.814727,-399.813783,-399.857201,8
9069,CC(CCC=O)C#C,2.3246,75.51,-0.2519,-0.0249,0.227,0.150318,33.402,-347.784626,-347.775065,-347.77412,-347.819775,8
9070,CC(CCC=O)C#N,2.7893,70.12,-0.2641,-0.0363,0.2278,0.140095,31.327,-363.892449,-363.883228,-363.882284,-363.927496,8
9071,CC(CNC=O)C#C,3.625,71.55,-0.253,0.0224,0.2754,0.140293,32.596,-363.858463,-363.8492,-363.848256,-363.893064,8
9072,CC(CNC=O)C#N,4.8896,66.33,-0.2693,0.0111,0.2804,0.130041,30.479,-379.965648,-379.956752,-379.955807,-380.000072,8
9073,CC(COC=N)C#C,2.8133,73.54,-0.2652,0.0183,0.2836,0.139494,32.457,-363.826649,-363.8172,-363.816256,-363.862276,8
9074,CC(COC=N)C#N,2.1894,68.33,-0.279,0.0058,0.2848,0.129224,30.42,-379.933672,-379.924576,-379.923632,-379.968863,8
9075,CC(COC=O)C#C,3.4244,68.46,-0.2763,0.0029,0.2792,0.127518,31.321,-383.729828,-383.720753,-383.719808,-383.764412,8
9076,CC(COC=O)C#N,0.7869,63.35,-0.2967,-0.0103,0.2863,0.11717,29.317,-399.836072,-399.827326,-399.826382,-399.870522,8
9077,CC(NCC=O)C#N,2.9258,66.88,-0.2589,-0.0399,0.219,0.12839,30.901,-379.926544,-379.91742,-379.916476,-379.961405,8
9078,CC(OCC=O)C#C,2.7718,68.34,-0.2588,-0.0307,0.2281,0.125562,32.045,-383.696987,-383.687548,-383.686603,-383.732371,8
9079,CC(OCC=O)C#N,3.3139,63.21,-0.2713,-0.0426,0.2288,0.115189,30.078,-399.802312,-399.793181,-399.792237,-399.837652,8
9080,NC(CNC=O)C#N,4.8551,64.04,-0.2613,0.0093,0.2707,0.119516,29.672,-396.010359,-396.001734,-396.00079,-396.044582,8
9081,NC(COC=N)C#N,3.3987,64.79,-0.2717,0.0018,0.2734,0.118334,29.918,-395.973981,-395.965061,-395.964117,-396.008866,8
9082,NC(COC=O)C#N,1.6882,60.15,-0.2843,0.0006,0.2849,0.106553,28.785,-415.878646,-415.870201,-415.869257,-415.912263,8
9083,OC(CCC=O)C#C,3.0942,68.6,-0.2511,-0.0221,0.2291,0.126746,32.099,-383.70834,-383.699071,-383.698126,-383.743156,8
9084,OC(CCC=O)C#N,1.9022,63.39,-0.2641,-0.0349,0.2292,0.116408,30.065,-399.813227,-399.804319,-399.803375,-399.847891,8
9085,OC(CNC=O)C#C,3.5684,65.5,-0.253,0.014,0.267,0.116892,31.002,-399.78213,-399.773244,-399.772299,-399.816485,8
9086,OC(CNC=O)C#N,4.1723,60.36,-0.2678,-0.0068,0.261,0.106453,29.046,-415.885964,-415.877426,-415.876482,-415.920188,8
9087,OC(COC=N)C#C,4.4598,66.4,-0.2565,0.0159,0.2724,0.116172,31.051,-399.74737,-399.738455,-399.737511,-399.781445,8
9088,OC(COC=N)C#N,3.7807,60.0,-0.2755,-0.0073,0.2681,0.105636,29.162,-415.850388,-415.841728,-415.840784,-415.88464,8
9089,OC(COC=O)C#C,5.1081,61.52,-0.2764,0.0079,0.2843,0.104064,29.968,-419.651054,-419.642388,-419.641444,-419.684779,8
9090,OC(COC=O)C#N,1.832,56.57,-0.2937,-0.0124,0.2813,0.093528,28.033,-435.754024,-435.745686,-435.744742,-435.787643,8
9091,CC(CCC=O)C=O,1.1905,70.43,-0.2512,-0.0363,0.215,0.150099,32.317,-384.962007,-384.952321,-384.951377,-384.998321,8
9092,CC(CNC=O)C=O,3.921,66.0,-0.2497,-0.0282,0.2215,0.140072,31.37,-401.036953,-401.027686,-401.026742,-401.072263,8
9093,CC(COC=N)C=O,1.12,67.93,-0.263,-0.0325,0.2305,0.139434,31.25,-401.005747,-400.996353,-400.995408,-401.041345,8
9094,CC(COC=O)C=O,2.8073,63.22,-0.2679,-0.039,0.2289,0.127318,30.166,-420.90871,-420.899631,-420.898687,-420.943953,8
9095,CC(NCC=O)C=O,0.9035,66.57,-0.2503,-0.0411,0.2092,0.138517,31.788,-401.000899,-400.991393,-400.990449,-401.036547,8
9096,CC(OCC=O)C=O,0.9872,62.68,-0.2615,-0.0405,0.2209,0.125324,31.014,-420.878689,-420.869206,-420.868262,-420.914554,8
9097,CN(CCC=O)C=O,1.1888,68.08,-0.25,-0.038,0.212,0.139925,30.861,-401.028953,-401.019612,-401.018667,-401.064722,8
9098,OC(CCC=O)C=O,1.7895,63.64,-0.2542,-0.0501,0.204,0.127094,30.357,-420.892555,-420.883599,-420.882655,-420.927421,8
9099,OC(CNC=O)C=O,1.488,60.34,-0.2581,-0.0517,0.2065,0.117191,29.336,-436.965769,-436.957162,-436.956218,-437.000313,8
9100,OC(COC=N)C=O,3.067,59.39,-0.2672,-0.0395,0.2277,0.117209,29.033,-436.937107,-436.928728,-436.927784,-436.970857,8
9101,OC(COC=O)C=O,4.1705,56.51,-0.279,-0.0611,0.2179,0.104232,28.377,-456.833666,-456.825266,-456.824322,-456.86754,8
9102,CC(=NC)OCC#C,1.1955,74.79,-0.2483,0.0291,0.2774,0.138331,33.188,-363.829897,-363.820116,-363.819172,-363.865546,8
9103,CC(=NC)OCC#N,4.6654,69.56,-0.2663,0.013,0.2793,0.128007,31.127,-379.935934,-379.926495,-379.92555,-379.971699,8
9104,CC(=NC)OCC=O,3.5862,68.73,-0.2539,-0.0283,0.2255,0.137779,32.248,-401.009844,-400.999867,-400.998923,-401.047051,8
9105,CN=CNC(=N)C#N,2.0718,74.11,-0.2538,-0.066,0.1878,0.106944,28.957,-374.91787,-374.909415,-374.90847,-374.951321,8
9106,CN=CNC(=O)C#C,4.6334,73.34,-0.2449,-0.0476,0.1974,0.104809,29.893,-378.70468,-378.695956,-378.695011,-378.738443,8
9107,CN=COC(=O)C#C,0.3638,68.64,-0.2702,-0.0636,0.2065,0.092249,28.668,-398.583388,-398.574914,-398.57397,-398.616972,8
9108,CN=COC(=O)C#N,4.0215,63.11,-0.2905,-0.0905,0.1999,0.081584,26.921,-414.680172,-414.671981,-414.671037,-414.713653,8
9109,CN=CNC(=N)C=O,4.0287,70.89,-0.246,-0.0657,0.1803,0.11796,29.284,-395.989785,-395.981278,-395.980334,-396.023561,8
9110,CN=CNC(=O)C=O,0.8562,68.13,-0.2611,-0.0942,0.1668,0.105622,28.403,-415.896311,-415.887934,-415.88699,-415.929732,8
9111,CN=COC(=O)C=O,2.7417,62.34,-0.2727,-0.1013,0.1714,0.092067,27.809,-435.756453,-435.747951,-435.747006,-435.790428,8
9112,CN=COC(C)C#C,2.724,75.23,-0.2514,0.0202,0.2716,0.138403,33.059,-363.82189,-363.812363,-363.811419,-363.85675,8
9113,CN=COC(C)C#N,3.2555,70.38,-0.2664,0.0022,0.2686,0.12792,31.151,-379.926646,-379.917413,-379.916469,-379.961492,8
9114,CN=COC(C)C=O,2.7991,70.54,-0.2576,-0.039,0.2186,0.138007,32.074,-401.001969,-400.992378,-400.991434,-401.037474,8
9115,CCC#CC(=O)C#C,4.0194,77.35,-0.265,-0.0767,0.1882,0.104011,30.347,-345.355444,-345.34644,-345.345495,-345.391131,8
9116,CCC#CC(=O)C#N,5.3862,72.13,-0.2964,-0.105,0.1913,0.093335,28.549,-361.455461,-361.446725,-361.445781,-361.491985,8
9117,C#CC(=O)C#CCO,3.6627,70.52,-0.2716,-0.0802,0.1914,0.08029,29.094,-381.268651,-381.259875,-381.258931,-381.303332,8
9118,C(C#CC(=O)C#N)O,6.035,65.23,-0.2975,-0.109,0.1885,0.069597,27.312,-397.367508,-397.359016,-397.358072,-397.402072,8
9119,CCC#CC(=O)C=O,2.814,70.46,-0.2573,-0.102,0.1553,0.10384,29.425,-382.532021,-382.522977,-382.522033,-382.568512,8
9120,C(C#CC(=O)C=O)O,6.0155,64.19,-0.2581,-0.1076,0.1505,0.079841,28.317,-418.440448,-418.431566,-418.430622,-418.475739,8
9121,CCC#CC(=O)CC,3.5498,79.98,-0.2517,-0.0422,0.2095,0.150747,33.437,-347.807845,-347.797844,-347.796899,-347.846483,8
9122,CCC#CC(=O)CO,4.8979,72.85,-0.2535,-0.0438,0.2097,0.12716,32.148,-383.721446,-383.711721,-383.710777,-383.758347,8
9123,CCC#CC(=O)NC,4.0664,77.62,-0.2479,-0.0122,0.2357,0.140388,32.751,-363.872721,-363.862788,-363.861844,-363.910221,8
9124,CCC#CC(=O)OC,2.3901,73.42,-0.2633,-0.0291,0.2342,0.128151,31.213,-383.747239,-383.737747,-383.736803,-383.783732,8
9125,CCC(=O)C#CCO,4.5913,73.14,-0.2562,-0.0461,0.2102,0.126965,32.227,-383.720964,-383.71116,-383.710215,-383.757346,8
9126,CNC(=O)C#CCO,5.2146,70.67,-0.2532,-0.016,0.2372,0.116586,31.552,-399.785589,-399.775824,-399.77488,-399.822216,8
9127,COC(=O)C#CCO,3.4632,66.38,-0.2727,-0.033,0.2397,0.104374,29.999,-419.660168,-419.650855,-419.649911,-419.695788,8
9128,C(C#CC(=O)CO)O,4.4045,65.83,-0.2581,-0.0477,0.2104,0.103443,30.917,-419.635317,-419.625813,-419.624868,-419.671123,8
9129,CC(C#C)C#CCO,1.3349,75.47,-0.2552,0.0254,0.2806,0.127393,33.192,-346.531304,-346.52169,-346.520746,-346.567057,8
9130,CC(C#N)C#CCO,2.6605,70.4,-0.2741,0.0078,0.282,0.11709,31.131,-362.638491,-362.629234,-362.62829,-362.674095,8
9131,CCC#CC(C)C#C,0.7456,83.07,-0.2468,0.0415,0.2883,0.15071,34.585,-310.613998,-310.604071,-310.603127,-310.651491,8
9132,CCC#CC(C)C#N,4.1325,77.94,-0.2659,0.0209,0.2867,0.14046,32.521,-326.7219,-326.712344,-326.7114,-326.75824,8
9133,CCC#CC(N)C#N,2.9515,74.37,-0.2682,0.0067,0.2749,0.129645,32.007,-342.761667,-342.752268,-342.751324,-342.797421,8
9134,CCC#CC(O)C#C,2.0378,75.49,-0.2546,0.0127,0.2674,0.127212,33.235,-346.533305,-346.523681,-346.522736,-346.569417,8
9135,CCC#CC(O)C#N,4.1666,70.61,-0.2781,-0.0091,0.2691,0.11681,31.234,-362.639188,-362.629915,-362.62897,-362.675129,8
9136,NC(C#N)C#CCO,1.9869,66.97,-0.2752,-0.0094,0.2658,0.106221,30.624,-378.677667,-378.668514,-378.66757,-378.714066,8
9137,OCC#CC(O)C#C,2.1589,68.63,-0.2561,0.0101,0.2662,0.103509,31.966,-382.447249,-382.437832,-382.436888,-382.48283,8
9138,OCC#CC(O)C#N,2.5524,63.46,-0.2851,-0.0165,0.2686,0.093374,29.852,-398.554942,-398.545953,-398.545009,-398.590531,8
9139,CC(C=O)C#CCO,2.4922,71.4,-0.2515,-0.0325,0.219,0.127239,32.121,-383.713029,-383.703333,-383.702389,-383.749856,8
9140,CCC#CC(C)C=O,2.833,78.95,-0.2421,-0.0254,0.2168,0.150587,33.493,-347.796123,-347.786131,-347.785186,-347.834325,8
9141,CCC#CC(O)C=O,2.808,71.48,-0.2543,-0.0414,0.2129,0.127402,31.628,-383.719529,-383.710162,-383.709218,-383.756085,8
9142,OCC#CC(O)C=O,3.2887,64.07,-0.2638,-0.0445,0.2193,0.103684,30.392,-419.633528,-419.624375,-419.623431,-419.669099,8
9143,CC(CO)C#CCO,1.1205,73.54,-0.2507,0.0345,0.2852,0.151211,34.605,-384.901244,-384.891033,-384.890089,-384.938147,8
9144,CCC#CC(C)CC,0.0846,88.54,-0.2386,0.0599,0.2985,0.198128,37.182,-313.061291,-313.050647,-313.049703,-313.098145,8
9145,CCC#CC(C)CO,1.4113,81.03,-0.2423,0.0599,0.3022,0.174655,35.948,-348.983529,-348.973086,-348.972142,-349.020173,8
9146,CCC#CC(C)OC,0.9817,82.04,-0.241,0.0477,0.2887,0.173831,35.609,-348.972471,-348.96196,-348.961015,-349.010481,8
9147,CCC#CC(O)CC,1.8275,81.46,-0.2477,0.041,0.2887,0.174442,35.993,-348.985787,-348.975356,-348.974412,-349.023389,8
9148,CCC#CC(O)CO,3.0653,73.98,-0.2503,0.026,0.2763,0.151766,34.041,-384.909572,-384.899741,-384.898797,-384.946365,8
9149,CCC(C)C#CCO,1.2431,81.37,-0.2399,0.0363,0.2762,0.17434,35.959,-348.976042,-348.965525,-348.964581,-349.014006,8
9150,CCC(O)C#CCO,1.5135,73.96,-0.2597,0.0272,0.2869,0.151063,34.631,-384.903096,-384.892959,-384.892015,-384.939485,8
9151,COC(C)C#CCO,1.4092,74.87,-0.2458,0.0317,0.2775,0.150165,34.358,-384.886883,-384.876596,-384.875652,-384.923675,8
9152,OCC#CC(O)CO,1.3544,66.56,-0.2599,0.0191,0.2789,0.128307,32.713,-420.826639,-420.817104,-420.81616,-420.862283,8
9153,CCC(=O)C#CC#C,2.8982,83.32,-0.2621,-0.077,0.1851,0.103631,30.729,-345.369809,-345.36086,-345.359916,-345.404113,8
9154,CCC(=O)C#CC#N,3.8055,74.91,-0.2896,-0.1035,0.186,0.09339,28.516,-361.465748,-361.457183,-361.456239,-361.499873,8
9155,CNC(=O)C#CC#C,3.6912,81.0,-0.255,-0.0564,0.1986,0.093273,30.049,-361.435061,-361.426175,-361.425231,-361.469333,8
9156,CNC(=O)C#CC#N,5.2515,73.03,-0.2819,-0.0831,0.1988,0.083105,27.792,-377.531945,-377.523454,-377.52251,-377.566077,8
9157,COC(=O)C#CC#C,1.8126,76.42,-0.2643,-0.0694,0.1949,0.081073,28.478,-381.308309,-381.299875,-381.29893,-381.341796,8
9158,COC(=O)C#CC#N,4.3662,68.18,-0.3021,-0.0963,0.2058,0.070846,26.29,-397.40396,-397.395895,-397.394951,-397.437314,8
9159,C#CC#CC(=O)CO,4.307,75.98,-0.2645,-0.0789,0.1856,0.080169,29.291,-381.282937,-381.274299,-381.273355,-381.31677,8
9160,C(C(=O)C#CC#N)O,4.3077,67.85,-0.2916,-0.1057,0.1859,0.069765,27.207,-397.378532,-397.370235,-397.369291,-397.412228,8
9161,CCC(=O)C#CC=O,3.0168,71.42,-0.2773,-0.0821,0.1952,0.103533,29.561,-382.533624,-382.524491,-382.523546,-382.569003,8
9162,CNC(=O)C#CC=O,3.8154,69.53,-0.2724,-0.0809,0.1915,0.093173,28.857,-398.599231,-398.590111,-398.589167,-398.635085,8
9163,COC(=O)C#CC=O,3.233,64.8,-0.2849,-0.0818,0.2031,0.080938,27.349,-418.472083,-418.463423,-418.462479,-418.506794,8
9164,C(C(=O)C#CC=O)O,3.7154,64.14,-0.2793,-0.0876,0.1917,0.079822,28.309,-418.446501,-418.437577,-418.436632,-418.48169,8
9165,CC#CCC(=O)CO,3.558,70.62,-0.2387,-0.0109,0.2278,0.126187,32.643,-383.720409,-383.710395,-383.709451,-383.75768,8
9166,CCC(=O)CC#CC,2.2178,77.55,-0.2378,-0.0092,0.2286,0.149763,33.931,-347.807516,-347.797186,-347.796242,-347.845709,8
9167,CC#CCC(=O)NC,4.0128,74.63,-0.2366,0.0379,0.2745,0.140063,32.85,-363.878277,-363.868307,-363.867363,-363.915144,8
9168,CC#CCC(=O)OC,1.3441,70.19,-0.248,0.0156,0.2636,0.12726,31.697,-383.750595,-383.740759,-383.739815,-383.787845,8
9169,CCC(=O)NC=NC,1.8829,76.48,-0.246,-0.0101,0.2359,0.152211,32.657,-381.167919,-381.15834,-381.157396,-381.203417,8
9170,CCC(=O)OC=NC,0.5444,70.83,-0.2609,-0.0165,0.2444,0.139234,31.681,-401.03967,-401.030229,-401.029285,-401.074853,8
9171,CN=CNC(=O)CO,2.3786,69.42,-0.2582,-0.0243,0.2339,0.129139,30.832,-417.090028,-417.081048,-417.080104,-417.124202,8
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9173,CN=COC(=O)CO,1.538,63.75,-0.2635,-0.0182,0.2453,0.115558,30.469,-436.952615,-436.943383,-436.942439,-436.987401,8
9174,CNC(=O)NC=NC,2.987,74.13,-0.2356,0.0138,0.2495,0.140977,32.578,-397.225373,-397.215536,-397.214592,-397.261505,8
9175,CNC(=O)OC=NC,1.9084,68.35,-0.2564,0.0102,0.2667,0.128759,31.003,-417.100759,-417.091395,-417.090451,-417.135711,8
9176,CN=CNC(=N)OC,2.3255,73.31,-0.2283,0.0105,0.2388,0.141038,31.858,-397.18187,-397.172536,-397.171592,-397.216982,8
9177,CN=CNC(=O)OC,3.4361,68.21,-0.2429,0.003,0.2459,0.12886,30.773,-417.093862,-417.084561,-417.083617,-417.128754,8
9178,CCC(=O)CCC#C,2.3474,74.73,-0.246,-0.0143,0.2317,0.149944,33.701,-347.800479,-347.790613,-347.789669,-347.840208,8
9179,CCC(=O)CCC#N,3.907,69.76,-0.2643,-0.0283,0.236,0.139779,31.576,-363.909007,-363.899568,-363.898624,-363.945353,8
9180,CCC(=O)NCC#C,3.135,72.23,-0.2473,0.0244,0.2718,0.139829,32.856,-363.864647,-363.855116,-363.854172,-363.900667,8
9181,CCC(=O)NCC#N,3.9603,67.12,-0.2677,0.0056,0.2733,0.12948,30.792,-379.971098,-379.961963,-379.961019,-380.00677,8
9182,CCC(=O)OCC#C,1.434,68.38,-0.2699,0.0118,0.2818,0.127141,31.529,-383.74217,-383.73288,-383.731936,-383.777891,8
9183,CCC(=O)OCC#N,2.987,63.43,-0.2929,-0.0063,0.2866,0.116748,29.508,-399.846708,-399.83778,-399.836836,-399.882284,8
9184,CNC(=O)CCC#C,3.4835,72.37,-0.2471,0.0281,0.2752,0.139873,32.913,-363.866226,-363.856551,-363.855606,-363.902099,8
9185,CNC(=O)CCC#N,5.0929,67.25,-0.2649,0.0142,0.2791,0.12963,30.803,-379.975134,-379.965819,-379.964875,-380.010962,8
9186,CNC(=O)NCC#C,3.5105,68.75,-0.2448,0.0368,0.2816,0.128958,32.357,-379.920085,-379.910614,-379.90967,-379.955522,8
9187,CNC(=O)NCC#N,4.6866,64.29,-0.2604,0.0201,0.2805,0.118347,30.576,-396.026952,-396.017698,-396.016754,-396.06238,8
9188,CNC(=O)OCC#C,2.2547,65.45,-0.2545,0.0284,0.2829,0.116404,31.002,-399.801184,-399.791853,-399.790908,-399.836908,8
9189,CNC(=O)OCC#N,3.8775,60.5,-0.2707,0.0059,0.2766,0.106076,28.942,-415.9063,-415.897342,-415.896398,-415.942207,8
9190,COC(=N)NCC#N,3.4973,62.99,-0.2537,0.0119,0.2656,0.118566,29.842,-395.992822,-395.98408,-395.983136,-396.027082,8
9191,COC(=O)CCC#C,1.7493,67.69,-0.2633,0.0105,0.2738,0.127409,31.504,-383.743667,-383.734285,-383.733341,-383.779721,8
9192,COC(=O)CCC#N,4.2666,62.69,-0.2902,-0.0036,0.2866,0.117212,29.398,-399.851746,-399.842757,-399.841813,-399.887265,8
9193,COC(=O)NCC#C,2.0614,64.58,-0.2583,0.0326,0.291,0.116829,30.806,-399.800895,-399.791764,-399.79082,-399.836064,8
9194,COC(=O)NCC#N,3.7511,59.59,-0.2821,0.0122,0.2943,0.106559,28.75,-415.906963,-415.898242,-415.897298,-415.941674,8
9195,[NH3+]CC(=O)[N-]CC#N,7.4412,65.01,-0.2663,0.0076,0.2739,0.119141,29.433,-395.995078,-395.986543,-395.985599,-396.029792,8
9196,C#CCOC(=O)CN,1.2786,64.79,-0.2493,0.0081,0.2574,0.116539,31.004,-399.783886,-399.774677,-399.773732,-399.819449,8
9197,C(C#N)OC(=O)CN,3.3692,58.83,-0.2601,-0.0101,0.25,0.106357,28.88,-415.887945,-415.879226,-415.878282,-415.923047,8
9198,C#CCCC(=O)CO,3.6697,67.71,-0.2478,-0.016,0.2318,0.126353,32.425,-383.713603,-383.704022,-383.703078,-383.749793,8
9199,C(CC(=O)CO)C#N,4.4192,62.8,-0.2664,-0.0302,0.2361,0.116116,30.303,-399.821987,-399.812786,-399.811842,-399.858049,8
9200,C#CCNC(=O)CO,4.2476,65.2,-0.2488,0.0194,0.2683,0.115953,31.747,-399.776753,-399.767311,-399.766367,-399.812743,8
9201,C(C#N)NC(=O)CO,4.252,60.17,-0.2692,0.002,0.2712,0.105594,29.699,-415.882939,-415.873898,-415.872954,-415.918453,8
9202,C#CCOC(=O)CO,2.8035,61.27,-0.2722,0.0101,0.2822,0.103469,30.316,-419.655085,-419.646006,-419.645062,-419.690187,8
9203,C(C#N)OC(=O)CO,2.955,56.4,-0.2941,-0.0084,0.2857,0.093037,28.308,-435.759354,-435.750625,-435.74968,-435.794399,8
9204,CCC(=O)CCC=O,3.3773,70.81,-0.2513,-0.0233,0.2281,0.150021,32.401,-384.977637,-384.967952,-384.967008,-385.013823,8
9205,CCC(=O)CNC=O,2.9571,66.79,-0.2507,-0.03,0.2207,0.139937,31.351,-401.051908,-401.042511,-401.041567,-401.088477,8
9206,CCC(=O)COC=N,4.782,67.89,-0.2484,-0.0272,0.2212,0.13953,31.384,-401.012782,-401.003535,-401.002591,-401.047862,8
9207,CCC(=O)COC=O,5.8007,63.16,-0.2656,-0.0343,0.2313,0.127326,30.361,-420.916373,-420.907336,-420.906392,-420.951172,8
9208,CCC(=O)NCC=O,3.5366,67.64,-0.2516,-0.0323,0.2193,0.139646,31.752,-401.044582,-401.035094,-401.03415,-401.080664,8
9209,CCC(=O)OCC=O,2.8593,63.14,-0.2644,-0.0355,0.2289,0.126811,30.485,-420.921812,-420.912499,-420.911555,-420.958526,8
9210,CNC(=O)CCC=O,4.3921,68.31,-0.2502,-0.0201,0.2301,0.139902,31.598,-401.043881,-401.034308,-401.033364,-401.079984,8
9211,CNC(=O)CNC=O,4.0153,64.2,-0.2465,0.0147,0.2612,0.129698,30.596,-417.1183,-417.108989,-417.108045,-417.154494,8
9212,CNC(=O)COC=N,5.3679,65.71,-0.2459,0.0087,0.2546,0.129452,30.594,-417.078626,-417.069459,-417.068515,-417.114002,8
9213,CNC(=O)COC=O,6.8379,60.89,-0.2631,0.001,0.2641,0.117218,29.584,-436.982346,-436.973394,-436.97245,-437.017232,8
9214,CNC(=O)NCC=O,4.51,64.69,-0.2459,-0.0257,0.2201,0.128603,31.424,-417.100446,-417.090943,-417.089999,-417.136042,8
9215,CNC(=O)OCC=O,4.0774,60.41,-0.2575,-0.0306,0.2269,0.116279,29.862,-436.981481,-436.97226,-436.971316,-437.017374,8
9216,COC(=O)CCC=O,3.3529,63.45,-0.255,-0.0246,0.2304,0.127379,30.252,-420.920642,-420.911342,-420.910398,-420.956519,8
9217,COC(=O)CNC=O,3.6395,59.88,-0.2523,-0.0038,0.2485,0.117325,29.272,-436.993677,-436.98471,-436.983765,-437.029318,8
9218,COC(=O)COC=N,4.5739,60.82,-0.2616,-0.0033,0.2583,0.116869,29.259,-436.955535,-436.946649,-436.945705,-436.990317,8
9219,COC(=O)COC=O,5.4375,56.11,-0.2784,-0.0116,0.2668,0.10466,28.243,-456.858801,-456.850115,-456.849171,-456.893327,8
9220,COC(=O)NCC=O,3.1613,60.21,-0.2525,-0.0327,0.2199,0.116484,29.84,-436.981195,-436.972025,-436.971081,-437.016707,8
9221,C(CC(=O)CO)C=O,1.6663,63.58,-0.2608,-0.0389,0.2218,0.126886,30.61,-420.899898,-420.890748,-420.889803,-420.935393,8
9222,C(C(=O)CO)NC=O,1.1139,59.75,-0.2605,-0.0467,0.2137,0.116622,29.735,-436.972793,-436.963844,-436.9629,-437.008825,8
9223,OCC(=O)COC=N,5.5214,61.19,-0.2497,-0.0301,0.2195,0.115845,30.127,-436.925215,-436.916218,-436.915274,-436.959945,8
9224,C(C(=O)COC=O)O,6.7861,56.53,-0.2673,-0.0373,0.23,0.103625,29.105,-456.82865,-456.819858,-456.818913,-456.863108,8
9225,C(C=O)NC(=O)CO,3.5501,59.95,-0.2524,-0.033,0.2194,0.116803,30.04,-436.966139,-436.957213,-436.956269,-437.001119,8
9226,C(C=O)OC(=O)CO,1.2276,55.96,-0.2739,-0.0457,0.2282,0.103492,28.959,-456.841829,-456.832881,-456.831937,-456.87873,8
9227,CC(=NCC#C)OC,0.879,72.46,-0.2459,0.0229,0.2689,0.138947,32.961,-363.829545,-363.820049,-363.819105,-363.864249,8
9228,CC(=NCC#N)OC,3.6273,67.57,-0.2692,0.005,0.2743,0.128706,30.838,-379.937828,-379.92873,-379.927786,-379.972353,8
9229,COC(=NCC#C)N,1.3985,68.76,-0.2347,0.0432,0.2778,0.128871,32.196,-379.890537,-379.881514,-379.88057,-379.924195,8
9230,COC(=NCC#N)N,2.9325,63.92,-0.2521,0.0244,0.2765,0.118474,30.218,-395.999086,-395.990369,-395.989425,-396.03272,8
9231,C#CCN=C(CO)N,1.9358,68.41,-0.2363,0.0213,0.2576,0.129157,32.448,-379.881855,-379.87292,-379.871976,-379.915534,8
9232,C(C#N)N=C(CO)N,2.4843,63.92,-0.263,0.0023,0.2653,0.118207,30.563,-395.992672,-395.983972,-395.983027,-396.026409,8
9233,CC(=NCC=O)OC,3.015,68.46,-0.243,-0.02,0.2229,0.138228,32.068,-401.011238,-401.0015,-401.000556,-401.048226,8
9234,COC(=NCC=O)N,1.0215,64.87,-0.2273,-0.0316,0.1956,0.129362,30.7,-417.071809,-417.063035,-417.062091,-417.105295,8
9235,CC(CO)C#CC#C,1.4974,83.13,-0.2418,-0.0109,0.2309,0.127521,33.283,-346.5491,-346.539676,-346.538732,-346.583339,8
9236,CC(CO)C#CC#N,5.0312,75.85,-0.2842,-0.0383,0.2459,0.117406,30.946,-362.649921,-362.640888,-362.639944,-362.684048,8
9237,CCC(C)C#CC#C,1.3188,90.98,-0.2389,-0.0075,0.2315,0.150973,34.571,-310.627293,-310.61765,-310.616706,-310.661816,8
9238,CCC(C)C#CC#N,5.4956,83.54,-0.2807,-0.0345,0.2462,0.140931,32.191,-326.728512,-326.719276,-326.718332,-326.762907,8
9239,CCC(O)C#CC#C,1.2872,83.57,-0.2476,-0.0236,0.224,0.12727,33.368,-346.550217,-346.540825,-346.539881,-346.584462,8
9240,CCC(O)C#CC#N,4.3623,76.19,-0.2882,-0.0505,0.2378,0.117198,30.983,-362.649749,-362.640778,-362.639834,-362.683848,8
9241,COC(C)C#CC#C,1.6971,84.06,-0.2432,-0.0192,0.224,0.126802,32.905,-346.536764,-346.527328,-346.526384,-346.571368,8
9242,COC(C)C#CC#N,5.7195,76.51,-0.2759,-0.0466,0.2293,0.116662,30.622,-362.636707,-362.627649,-362.626705,-362.671203,8
9243,NC(CO)C#CC#N,5.5721,71.94,-0.2609,-0.0444,0.2165,0.106513,30.455,-378.690802,-378.681909,-378.680965,-378.724745,8
9244,OCC(O)C#CC#C,2.0428,76.32,-0.2532,-0.0341,0.2191,0.104586,31.353,-382.473146,-382.464367,-382.463423,-382.506721,8
9245,OCC(O)C#CC#N,2.874,69.15,-0.2832,-0.0613,0.2218,0.094336,29.127,-398.571469,-398.56306,-398.562116,-398.604926,8
9246,CC(CO)C#CC=O,2.9517,73.1,-0.2644,-0.0592,0.2051,0.127435,32.005,-383.715275,-383.705606,-383.704662,-383.751453,8
9247,CCC(C)C#CC=O,3.9045,80.82,-0.2617,-0.0566,0.2051,0.150999,33.224,-347.793323,-347.783443,-347.782499,-347.829891,8
9248,CCC(O)C#CC=O,3.0423,73.64,-0.2702,-0.0655,0.2047,0.127307,32.028,-383.716046,-383.706479,-383.705535,-383.751583,8
9249,COC(C)C#CC=O,3.8917,73.95,-0.2666,-0.0613,0.2052,0.126662,31.687,-383.703261,-383.693583,-383.692639,-383.739203,8
9250,OCC(O)C#CC=O,1.0451,66.59,-0.2754,-0.0739,0.2015,0.104458,30.175,-419.638604,-419.629604,-419.62866,-419.67342,8
9251,CC#CCC(C)CO,1.1779,80.34,-0.2407,0.0599,0.3006,0.174117,36.107,-348.983783,-348.97321,-348.972265,-349.020566,8
9252,CC#CCC(O)CO,2.9261,73.23,-0.2517,0.0465,0.2982,0.151329,34.248,-384.914392,-384.904434,-384.90349,-384.950433,8
9253,CCC(C)CC#CC,0.1398,87.71,-0.2399,0.0613,0.3011,0.19754,37.351,-313.062528,-313.051723,-313.050779,-313.099927,8
9254,CCC(O)CC#CC,1.2348,80.7,-0.2389,0.0549,0.2938,0.173795,36.253,-348.987938,-348.977311,-348.976367,-349.025167,8
9255,COC(C)CC#CC,1.1026,80.4,-0.2371,0.0632,0.3003,0.173421,35.815,-348.977834,-348.96717,-348.966226,-349.015811,8
9256,CCC(C)OC=NC,2.8373,80.42,-0.2435,0.0303,0.2738,0.18577,35.703,-366.271958,-366.261736,-366.260792,-366.307637,8
9257,CN=COC(C)CO,2.9388,73.12,-0.2511,0.0224,0.2735,0.162773,34.019,-402.194097,-402.184295,-402.183351,-402.229347,8
9258,CC(CO)CCC#C,1.3999,77.67,-0.2582,0.0575,0.3157,0.174095,36.027,-348.971922,-348.961775,-348.960831,-349.007323,8
9259,CC(CO)CCC#N,3.982,72.58,-0.2768,0.0371,0.3139,0.163933,33.881,-365.080938,-365.071178,-365.070234,-365.116145,8
9260,CC(CO)NCC#N,5.2763,69.18,-0.242,0.0257,0.2677,0.152834,33.017,-381.116423,-381.106958,-381.106014,-381.151405,8
9261,CC(CO)OCC#C,2.079,70.89,-0.2577,0.0271,0.2848,0.150435,33.948,-384.889269,-384.879619,-384.878675,-384.924638,8
9262,CC(CO)OCC#N,2.4695,64.9,-0.2732,0.0045,0.2777,0.140359,31.925,-400.99653,-400.987328,-400.986384,-401.031581,8
9263,CCC(C)CCC#C,0.8848,85.01,-0.2565,0.0595,0.316,0.197523,37.291,-313.049846,-313.039472,-313.038528,-313.085572,8
9264,CCC(C)CCC#N,4.2918,79.88,-0.3105,0.0391,0.3496,0.187391,35.137,-329.158997,-329.149012,-329.148068,-329.194527,8
9265,CCC(C)NCC#N,4.3238,76.61,-0.243,0.0245,0.2675,0.175934,34.533,-345.194928,-345.185116,-345.184172,-345.230212,8
9266,CCC(C)OCC#C,1.2791,78.19,-0.2523,0.0351,0.2874,0.173309,35.714,-348.96675,-348.956671,-348.955727,-349.002315,8
9267,CCC(C)OCC#N,3.2891,71.94,-0.2825,0.0126,0.295,0.163294,33.61,-365.074865,-365.06524,-365.064296,-365.110194,8
9268,CCC(O)CCC#C,1.4375,77.93,-0.2537,0.0598,0.3135,0.174133,35.974,-348.978776,-348.968793,-348.967849,-349.013744,8
9269,CCC(O)CCC#N,4.058,72.93,-0.2832,0.0399,0.3231,0.164032,33.775,-365.087974,-365.078412,-365.077467,-365.122698,8
9270,CCN(C)CCC#N,4.2404,77.38,-0.2281,0.0371,0.2652,0.175905,34.058,-345.189635,-345.179838,-345.178894,-345.225131,8
9271,COC(C)CCC#C,1.7997,78.34,-0.2493,0.0614,0.3107,0.17363,35.666,-348.968658,-348.958551,-348.957607,-349.004077,8
9272,COC(C)CCC#N,5.118,73.25,-0.2674,0.0415,0.3089,0.163513,33.504,-365.078063,-365.068356,-365.067412,-365.113248,8
9273,OCC(O)CCC#C,1.5895,70.39,-0.2576,0.0515,0.3091,0.151327,34.053,-384.901545,-384.892097,-384.891152,-384.936052,8
9274,OCC(O)CCC#N,4.4246,65.27,-0.2726,0.0379,0.3104,0.140694,32.499,-401.007408,-400.998097,-400.997153,-401.042033,8
9275,CC(CO)CCC=O,3.0643,72.83,-0.2491,-0.02,0.2291,0.174007,34.771,-386.149556,-386.139409,-386.138465,-386.185651,8
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9277,CC(CO)COC=N,4.5461,71.15,-0.2601,0.0229,0.2829,0.163227,33.841,-402.190339,-402.180343,-402.179399,-402.226455,8
9278,CC(CO)COC=O,5.01,66.04,-0.2779,0.0087,0.2866,0.15114,32.744,-422.093923,-422.084241,-422.083297,-422.129667,8
9279,CC(CO)OCC=O,1.9928,65.48,-0.2617,-0.0332,0.2284,0.150092,32.972,-422.069889,-422.06018,-422.059236,-422.105681,8
9280,CCC(C)CCC=O,2.8927,80.25,-0.247,-0.0177,0.2293,0.197503,36.013,-350.227528,-350.217169,-350.216225,-350.264017,8
9281,CCC(C)CNC=O,3.6745,76.51,-0.2494,0.0336,0.2829,0.187564,35.091,-366.301205,-366.291196,-366.290251,-366.337153,8
9282,CCC(C)COC=O,4.1233,73.27,-0.2765,0.0097,0.2862,0.17468,33.998,-386.173431,-386.163535,-386.162591,-386.209345,8
9283,CCC(C)OCC=O,2.9513,72.8,-0.255,-0.0266,0.2284,0.172982,34.704,-386.148049,-386.13788,-386.136936,-386.184325,8
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9298,CCN=CN(C)C=O,2.9902,76.02,-0.2455,-0.0091,0.2364,0.152744,31.964,-381.153516,-381.144324,-381.143379,-381.187717,8
9299,COC=NC(C)C=O,4.0685,69.88,-0.2407,-0.0206,0.2201,0.138469,32.001,-400.998252,-400.988631,-400.987687,-401.034016,8
9300,CCC(C)N=COC,2.731,80.46,-0.2473,0.0237,0.2711,0.185828,35.733,-366.267354,-366.256967,-366.256022,-366.303576,8
9301,COC=NC(C)CO,4.4631,73.63,-0.247,0.0112,0.2582,0.163033,33.848,-402.19152,-402.181619,-402.180675,-402.22736,8
9302,CCCN=C(C#N)N,5.0998,74.26,-0.2566,-0.0387,0.2179,0.141318,32.618,-360.058962,-360.049657,-360.048713,-360.0934,8
9303,C(CO)N=C(C#N)N,4.9368,67.19,-0.2605,-0.0488,0.2117,0.11815,30.873,-395.985185,-395.976389,-395.975445,-396.019193,8
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9305,C(CO)N=C(C=O)N,2.7775,67.22,-0.2524,-0.0699,0.1825,0.12914,31.335,-417.068763,-417.059835,-417.058891,-417.103017,8
9306,CCCN=C(C)OC,0.6874,78.97,-0.2416,0.0349,0.2765,0.186253,35.608,-366.276991,-366.266595,-366.265651,-366.313666,8
9307,CC(=NCCO)OC,2.6034,71.36,-0.2451,0.0209,0.266,0.163347,33.751,-402.201889,-402.19209,-402.191146,-402.237629,8
9308,CCCCC(=O)C#C,2.7088,76.1,-0.2627,-0.0546,0.2081,0.150476,33.352,-347.793789,-347.784177,-347.783232,-347.829043,8
9309,CCCCC(=O)C#N,3.7555,70.75,-0.2952,-0.084,0.2112,0.13989,31.545,-363.894458,-363.885156,-363.884211,-363.929494,8
9310,CCCNC(=N)C#N,3.4501,73.33,-0.2498,-0.0386,0.2112,0.14166,32.061,-360.064587,-360.05518,-360.054236,-360.099818,8
9311,CCCNC(=O)C#C,3.6301,73.82,-0.2547,-0.0235,0.2312,0.14017,32.669,-363.862524,-363.853073,-363.852129,-363.89838,8
9312,CCCOC(=O)C#C,2.0815,69.67,-0.2774,-0.0394,0.2379,0.127698,31.225,-383.738228,-383.729098,-383.728153,-383.773038,8
9313,CCCOC(=O)C#N,4.5681,64.42,-0.3146,-0.0674,0.2472,0.117176,29.397,-399.837793,-399.82897,-399.828026,-399.872478,8
9314,CCNCC(=O)C#N,3.6574,69.2,-0.2428,-0.089,0.1539,0.128513,30.761,-379.930544,-379.921431,-379.920487,-379.965259,8
9315,CCOCC(=O)C#C,3.6456,70.08,-0.2653,-0.0571,0.2082,0.126378,31.628,-383.705188,-383.695853,-383.694908,-383.74013,8
9316,CCOCC(=O)C#N,4.1617,64.92,-0.2845,-0.0868,0.1977,0.115667,29.91,-399.805021,-399.795961,-399.795016,-399.839824,8
9317,COCCC(=O)C#C,1.7145,69.39,-0.2579,-0.059,0.1989,0.126715,31.556,-383.70585,-383.696493,-383.695548,-383.740883,8
9318,COCCC(=O)C#N,3.624,64.09,-0.2719,-0.0888,0.1831,0.116086,29.765,-399.805727,-399.796673,-399.795728,-399.840569,8
9319,[NH3+]CC[N-]C(=O)C#N,8.1474,66.24,-0.2603,-0.0319,0.2284,0.119422,28.516,-395.991667,-395.983619,-395.982675,-396.024645,8
9320,C#CC(=O)CCCO,4.038,68.81,-0.2652,-0.0564,0.2088,0.126978,32.089,-383.713153,-383.703738,-383.702794,-383.748292,8
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9322,C(CO)NC(=N)C#N,4.3756,66.24,-0.2481,-0.037,0.211,0.118832,30.182,-395.987084,-395.978331,-395.977387,-396.021323,8
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9324,C#CC(=O)OCCO,1.8604,61.99,-0.2779,-0.0481,0.2297,0.104619,29.603,-419.659326,-419.650697,-419.649753,-419.693603,8
9325,C(COC(=O)C#N)O,3.1141,56.86,-0.2932,-0.0758,0.2174,0.09398,27.856,-435.757916,-435.74956,-435.748616,-435.792118,8
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9327,CCCNC(=N)C=O,3.9088,72.7,-0.2363,-0.0666,0.1698,0.152338,32.599,-381.138174,-381.128649,-381.127704,-381.173603,8
9328,CCCNC(=O)C=O,5.3688,68.51,-0.2482,-0.0711,0.1771,0.140022,31.609,-401.03413,-401.024744,-401.0238,-401.070025,8
9329,CCCOC(=O)C=O,2.05,63.35,-0.2643,-0.0834,0.1809,0.127646,30.249,-420.913192,-420.904034,-420.90309,-420.948629,8
9330,CCOCC(=O)C=O,1.7421,63.91,-0.2536,-0.0973,0.1562,0.126331,30.667,-420.880868,-420.871589,-420.870644,-420.916039,8
9331,COCCC(=O)C=O,1.2675,63.16,-0.255,-0.0974,0.1575,0.126649,30.542,-420.881603,-420.872287,-420.871342,-420.917066,8
9332,C(CC(=O)C=O)CO,5.0972,62.82,-0.2499,-0.0934,0.1565,0.126606,31.151,-420.881675,-420.872235,-420.871291,-420.91732,8
9333,C(CO)NC(=N)C=O,4.7012,65.54,-0.2343,-0.0642,0.17,0.12948,30.826,-417.060971,-417.052036,-417.051092,-417.095395,8
9334,C(CO)NC(=O)C=O,2.8607,60.45,-0.2494,-0.0737,0.1757,0.117543,29.584,-436.965395,-436.956693,-436.955749,-436.999862,8
9335,C(COC(=O)C=O)O,1.2593,55.81,-0.2727,-0.0918,0.1809,0.104596,28.619,-456.834334,-456.825696,-456.824752,-456.869093,8
9336,CCC(=O)CCCO,3.7757,72.43,-0.2427,-0.0071,0.2356,0.17388,35.016,-386.163129,-386.152747,-386.151802,-386.200269,8
9337,CCC(=O)CCOC,1.4617,72.92,-0.2453,-0.01,0.2353,0.173579,34.518,-386.156382,-386.146039,-386.145095,-386.193304,8
9338,CCC(=O)NCCO,3.6,70.12,-0.2391,0.0389,0.278,0.164253,33.868,-402.2346,-402.224743,-402.223799,-402.270849,8
9339,CCC(=O)OCCO,1.7601,65.43,-0.2726,0.0118,0.2844,0.15159,32.581,-422.113795,-422.104185,-422.10324,-422.149942,8
9340,CCCCC(=O)CC,2.4608,79.57,-0.2402,-0.0053,0.2349,0.197376,36.285,-350.24362,-350.233041,-350.232097,-350.280757,8
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9343,CCCCC(=O)OC,1.5808,72.73,-0.2672,0.0196,0.2868,0.174853,34.078,-386.187331,-386.177241,-386.176296,-386.223653,8
9344,CCCNC(=O)CC,3.3604,77.04,-0.2401,0.0376,0.2777,0.187334,35.457,-366.312176,-366.301848,-366.300904,-366.349604,8
9345,CCCNC(=O)CO,4.465,70.16,-0.2419,0.0299,0.2718,0.163447,34.357,-402.224308,-402.214065,-402.21312,-402.261645,8
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9348,CCCOC(=O)CC,1.885,72.95,-0.2646,0.0217,0.2862,0.174663,34.197,-386.192464,-386.18235,-386.181406,-386.229117,8
9349,CCCOC(=O)CN,1.9911,69.18,-0.2445,0.0177,0.2622,0.164024,33.692,-402.234447,-402.22437,-402.223426,-402.271205,8
9350,CCCOC(=O)CO,3.1739,65.96,-0.2668,0.0201,0.2869,0.151002,32.977,-422.105532,-422.095625,-422.094681,-422.141718,8
9351,CCCOC(=O)NC,2.4093,70.25,-0.2475,0.0684,0.3159,0.163924,33.665,-402.251177,-402.241039,-402.240095,-402.287717,8
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9353,CCC(=O)COCC,3.3362,73.56,-0.2426,-0.0077,0.2349,0.173216,34.589,-386.155105,-386.14479,-386.143846,-386.192045,8
9354,CCOCC(=O)CO,4.6302,66.7,-0.2442,-0.01,0.2342,0.149586,33.322,-422.067589,-422.057558,-422.056614,-422.103796,8
9355,CCOCC(=O)NC,3.2399,69.0,-0.2327,0.0382,0.2709,0.16395,33.461,-402.225037,-402.215242,-402.214297,-402.26074,8
9356,CCOCC(=O)OC,2.4503,66.62,-0.2608,0.0171,0.2779,0.150662,32.438,-422.09839,-422.088514,-422.08757,-422.134558,8
9357,CNC(=O)CCCO,4.3527,70.19,-0.2431,0.0368,0.2799,0.163815,34.185,-402.228711,-402.218494,-402.217549,-402.265487,8
9358,CNC(=O)CCOC,2.5996,70.66,-0.2435,0.0342,0.2778,0.163475,33.697,-402.222232,-402.212025,-402.211081,-402.259099,8
9359,CNC(=O)NCCO,3.8853,67.14,-0.2343,0.0655,0.2997,0.153093,33.547,-418.289684,-418.279763,-418.278819,-418.325703,8
9360,CNC(=O)OCCO,2.8296,62.69,-0.2564,0.0581,0.3145,0.140876,32.055,-438.172512,-438.16288,-438.161936,-438.208682,8
9361,COC(=O)CCCO,2.8751,65.54,-0.2662,0.0179,0.2842,0.151366,32.81,-422.10673,-422.096838,-422.095894,-422.143015,8
9362,COC(=O)NCCO,2.5404,62.93,-0.2463,0.0617,0.308,0.140927,32.014,-438.171321,-438.161706,-438.160762,-438.207397,8
9363,COCCC(=O)CO,2.8024,66.04,-0.247,-0.0116,0.2354,0.14993,33.244,-422.06967,-422.059544,-422.0586,-422.106804,8
9364,COCCC(=O)OC,0.6698,66.12,-0.2552,0.0151,0.2703,0.151052,32.309,-422.099801,-422.089942,-422.088998,-422.135959,8
9365,C(COC(=O)CN)O,1.0122,61.71,-0.251,0.0081,0.2591,0.140987,32.071,-438.155556,-438.146022,-438.145078,-438.191539,8
9366,C(CC(=O)CO)CO,5.0421,65.63,-0.2442,-0.0086,0.2356,0.150256,33.728,-422.076368,-422.066272,-422.065328,-422.112923,8
9367,C(CO)NC(=O)CO,4.9414,62.78,-0.2516,0.0251,0.2767,0.141104,32.008,-438.158793,-438.149493,-438.148548,-438.19406,8
9368,C(COC(=O)CO)O,1.8398,58.41,-0.2752,-0.0028,0.2724,0.128418,30.961,-458.034662,-458.025533,-458.024589,-458.069788,8
9369,CCCOC(=NC)C,0.7639,79.11,-0.2406,0.0377,0.2783,0.185884,35.794,-366.279245,-366.268677,-366.267733,-366.315975,8
9370,CC(=NC)OCCO,2.2862,71.55,-0.2483,0.0287,0.277,0.162821,34.176,-402.201197,-402.191094,-402.190149,-402.237535,8
9371,CC(CCCO)C#C,1.2317,77.8,-0.2586,0.0569,0.3156,0.174259,35.967,-348.970958,-348.960789,-348.959845,-349.006497,8
9372,CC(CCCO)C#N,3.6905,72.57,-0.2747,0.0377,0.3124,0.164095,33.848,-365.080055,-365.070245,-365.069301,-365.11544,8
9373,CC(NCCO)C#N,4.3779,69.59,-0.2557,0.0203,0.276,0.153346,32.569,-381.118927,-381.1097,-381.108755,-381.153522,8
9374,CC(OCCO)C#C,2.276,71.07,-0.2602,0.0311,0.2914,0.150637,33.85,-384.889731,-384.880181,-384.879237,-384.924827,8
9375,CC(OCCO)C#N,3.1141,65.41,-0.2615,0.0144,0.2758,0.140227,32.096,-400.997799,-400.988621,-400.987676,-401.032018,8
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9377,CCCCC(C)C#N,4.1737,79.92,-0.3105,0.0394,0.3499,0.187514,35.127,-329.160252,-329.150234,-329.14929,-329.195805,8
9378,CCCCC(N)C#N,4.8648,76.39,-0.2616,0.0249,0.2865,0.176515,34.727,-345.200422,-345.190539,-345.189595,-345.235729,8
9379,CCCCC(O)C#C,1.3229,78.12,-0.2638,0.0339,0.2977,0.174102,35.952,-348.974399,-348.964301,-348.963357,-349.009772,8
9380,CCCCC(O)C#N,3.519,72.99,-0.3002,0.0129,0.3131,0.163815,33.886,-365.081091,-365.071363,-365.070419,-365.116299,8
9381,CCCNC(C)C#N,4.4692,76.93,-0.2404,0.0309,0.2713,0.176047,34.572,-345.195347,-345.185465,-345.184521,-345.230665,8
9382,CCCOC(C)C#C,1.2662,78.72,-0.2516,0.0413,0.2929,0.17335,35.712,-348.966476,-348.956277,-348.955333,-349.002579,8
9383,CCCOC(C)C#N,4.6172,73.55,-0.2763,0.0204,0.2968,0.163082,33.687,-365.073471,-365.063628,-365.062684,-365.109244,8
9384,CCNCC(O)C#N,5.8058,70.26,-0.2589,0.0211,0.28,0.153292,32.352,-381.120729,-381.111481,-381.110537,-381.155341,8
9385,CCOCC(C)C#C,1.0076,78.7,-0.2561,0.0571,0.3131,0.173754,35.536,-348.971059,-348.960948,-348.960003,-349.006507,8
9386,CCOCC(C)C#N,3.9682,73.51,-0.2709,0.0369,0.3079,0.163523,33.468,-365.079495,-365.069729,-365.068785,-365.114809,8
9387,CCOCC(N)C#N,4.7534,69.94,-0.2613,0.0238,0.2851,0.152714,32.931,-381.119954,-381.110365,-381.109421,-381.155001,8
9388,CCOCC(O)C#C,1.8181,70.74,-0.2576,0.0305,0.2881,0.150039,34.347,-384.890027,-384.880096,-384.879152,-384.925557,8
9389,CCOCC(O)C#N,4.0177,65.36,-0.2725,0.0096,0.2821,0.139926,32.266,-400.994113,-400.984635,-400.983691,-401.029602,8
9390,COCCC(C)C#C,1.4799,78.58,-0.2545,0.0557,0.3102,0.173895,35.449,-348.962994,-348.952857,-348.951913,-348.99854,8
9391,COCCC(C)C#N,4.7794,73.33,-0.2658,0.036,0.3018,0.163724,33.339,-365.071687,-365.061909,-365.060965,-365.107077,8
9392,COCCC(N)C#N,3.5889,70.03,-0.2586,0.0258,0.2844,0.152964,32.834,-381.11555,-381.105915,-381.10497,-381.150753,8
9393,COCCC(O)C#C,0.3963,71.41,-0.253,0.0304,0.2834,0.15032,34.171,-384.886604,-384.876731,-384.875787,-384.921892,8
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9411,CC(CO)CCCO,2.6318,75.34,-0.2622,0.0769,0.3391,0.197979,37.297,-387.33526,-387.324546,-387.323601,-387.371631,8
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9422,CCCCC(O)CO,2.4036,75.31,-0.255,0.062,0.3171,0.198638,36.631,-387.345107,-387.334858,-387.333914,-387.380763,8
9423,CCCOC(C)CC,0.8826,83.09,-0.246,0.0879,0.3338,0.220823,38.319,-351.416749,-351.40587,-351.404926,-351.45338,8
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9425,CCOCC(C)CC,0.8886,83.46,-0.2486,0.0866,0.3352,0.220987,38.112,-351.413403,-351.402553,-351.401608,-351.449853,8
9426,CCOCC(C)CO,2.1726,76.27,-0.2495,0.0763,0.3259,0.197417,36.907,-387.334319,-387.323633,-387.322689,-387.370634,8
9427,CCOCC(C)OC,0.2702,76.74,-0.2485,0.0896,0.3381,0.196931,36.58,-387.32887,-387.318164,-387.31722,-387.365469,8
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9429,CCOCC(O)CO,3.2363,69.04,-0.2577,0.0739,0.3317,0.174869,34.966,-423.265024,-423.255015,-423.254071,-423.300549,8
9430,COC(C)CCCO,1.3809,75.88,-0.2484,0.0819,0.3303,0.197517,36.941,-387.331523,-387.320848,-387.319903,-387.367909,8
9431,COCCC(C)CO,0.3832,76.07,-0.2502,0.0765,0.3267,0.197673,36.772,-387.328088,-387.317423,-387.316479,-387.364385,8
9432,COCCC(C)OC,1.5831,76.49,-0.244,0.0835,0.3275,0.197189,36.425,-387.324327,-387.313678,-387.312734,-387.360732,8
9433,COCCC(O)CO,2.0855,68.81,-0.2549,0.0601,0.315,0.174851,34.864,-423.257814,-423.247795,-423.246851,-423.293353,8
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9435,CC1(CCC1=O)C#C,2.5077,71.38,-0.2374,-0.0274,0.2099,0.127688,30.821,-346.581645,-346.573217,-346.572273,-346.614656,8
9436,CC1(CCC1=O)C#N,4.4071,66.14,-0.2638,-0.0478,0.216,0.117447,28.682,-362.688278,-362.680217,-362.679273,-362.721135,8
9437,CC1(CNC1=O)C#C,3.5279,68.16,-0.2434,0.022,0.2654,0.117317,29.913,-362.651403,-362.643203,-362.642258,-362.683802,8
9438,CC1(CNC1=O)C#N,5.4603,62.96,-0.2706,0.0011,0.2716,0.107078,27.799,-378.757527,-378.749689,-378.748745,-378.789736,8
9439,CC1(COC1=N)C#C,2.3103,68.11,-0.2664,0.0151,0.2815,0.117301,29.362,-362.62575,-362.617777,-362.616833,-362.65791,8
9440,CC1(COC1=N)C#N,4.1626,63.05,-0.288,-0.0058,0.2822,0.106975,27.311,-378.731102,-378.723471,-378.722527,-378.763101,8
9441,CC1(COC1=O)C#C,3.7505,63.34,-0.2655,-0.0022,0.2633,0.105378,28.297,-382.530408,-382.522583,-382.521638,-382.562496,8
9442,CC1(COC1=O)C#N,4.482,58.37,-0.2968,-0.024,0.2728,0.095054,26.247,-398.634375,-398.626907,-398.625962,-398.666268,8
9443,CC1(NCC1=O)C#C,2.2575,68.24,-0.2425,-0.0336,0.2089,0.116444,30.009,-362.620541,-362.612335,-362.611391,-362.652995,8
9444,CC1(NCC1=O)C#N,3.252,63.04,-0.2684,-0.0542,0.2142,0.106056,27.988,-378.725642,-378.717774,-378.71683,-378.757929,8
9445,CC1(OCC1=O)C#C,0.7916,64.68,-0.2538,-0.04,0.2138,0.103561,29.138,-382.499376,-382.491272,-382.490328,-382.531854,8
9446,CC1(OCC1=O)C#N,3.6478,59.47,-0.2828,-0.0615,0.2213,0.093181,27.135,-398.602885,-398.595124,-398.59418,-398.635172,8
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9449,NC1(COC1=N)C#C,1.1578,64.69,-0.2532,0.0035,0.2567,0.106289,28.975,-378.667638,-378.65973,-378.658786,-378.699783,8
9450,NC1(COC1=N)C#N,3.9262,59.69,-0.2751,-0.0183,0.2567,0.095886,26.969,-394.771609,-394.764052,-394.763108,-394.803559,8
9451,NC1(COC1=O)C#C,2.68,59.97,-0.2507,-0.0128,0.2379,0.094382,27.899,-398.571638,-398.563907,-398.562963,-398.603673,8
9452,NC1(COC1=O)C#N,3.869,55.05,-0.2742,-0.0355,0.2388,0.08393,25.941,-414.6742,-414.666794,-414.66585,-414.706065,8
9453,OC1(CCC1=O)C#C,1.9704,64.35,-0.2377,-0.0374,0.2003,0.104011,29.576,-382.503458,-382.495297,-382.494352,-382.536069,8
9454,OC1(CCC1=O)C#N,3.2816,59.1,-0.2662,-0.0601,0.2061,0.093526,27.575,-398.607824,-398.59997,-398.599026,-398.640428,8
9455,OC1(CNC1=N)C#C,2.438,65.57,-0.2419,0.0115,0.2534,0.105695,29.606,-378.666226,-378.658194,-378.65725,-378.698386,8
9456,OC1(CNC1=N)C#N,5.3542,60.48,-0.2608,-0.0093,0.2515,0.095346,27.553,-394.771352,-394.763702,-394.762758,-394.803276,8
9457,OC1(CNC1=O)C#C,2.5121,61.09,-0.2446,0.0026,0.2472,0.093604,28.651,-398.572233,-398.564276,-398.563332,-398.604468,8
9458,OC1(COC1=N)C#C,1.3948,61.14,-0.2723,-0.0054,0.2669,0.093542,28.125,-398.546925,-398.539182,-398.538238,-398.57896,8
9459,OC1(COC1=N)C#N,3.0663,56.17,-0.2958,-0.028,0.2678,0.083088,26.15,-414.649984,-414.642585,-414.64164,-414.681834,8
9460,OC1(COC1=O)C#C,3.286,56.47,-0.2664,-0.0212,0.2452,0.081555,27.099,-418.450148,-418.442539,-418.441595,-418.482133,8
9461,OC1(COC1=O)C#N,2.92,51.59,-0.2951,-0.0452,0.2499,0.0711,25.118,-434.551438,-434.544189,-434.543245,-434.583202,8
9462,CC1(CCC1=O)C=O,2.2023,66.31,-0.2476,-0.0505,0.1971,0.127885,29.481,-383.76341,-383.755101,-383.754156,-383.796431,8
9463,CC1(CNC1=O)C=O,3.204,62.72,-0.2518,-0.0369,0.215,0.117398,28.701,-399.831801,-399.823597,-399.822652,-399.864678,8
9464,CC1(COC1=N)C=O,2.3524,62.86,-0.2642,-0.0414,0.2228,0.117382,28.151,-399.806723,-399.798749,-399.797805,-399.839372,8
9465,CC1(COC1=O)C=O,3.5407,58.17,-0.2708,-0.0525,0.2182,0.105407,27.115,-419.710333,-419.702502,-419.701558,-419.7429,8
9466,CC1(NCC1=O)C=O,0.9411,62.99,-0.2518,-0.0589,0.1929,0.11675,28.581,-399.803541,-399.795471,-399.794526,-399.836152,8
9467,CC1(OCC1=O)C=O,2.6361,59.6,-0.2577,-0.0646,0.193,0.103481,28.052,-419.679555,-419.671461,-419.670517,-419.7124,8
9468,OC1(CCC1=O)C=O,3.5949,60.21,-0.248,-0.0608,0.1872,0.104742,27.694,-419.687744,-419.680128,-419.679184,-419.719822,8
9469,OC1(CNC1=N)C=O,4.3274,60.9,-0.2498,-0.0447,0.2051,0.106358,27.781,-415.850581,-415.843014,-415.842069,-415.882429,8
9470,OC1(CNC1=O)C=O,4.3324,56.68,-0.2542,-0.0526,0.2016,0.094379,26.748,-435.75696,-435.749508,-435.748564,-435.788835,8
9471,OC1(COC1=N)C=O,2.737,56.47,-0.2777,-0.058,0.2197,0.094142,26.367,-435.731087,-435.723769,-435.722825,-435.762882,8
9472,OC1(COC1=O)C=O,3.3609,51.93,-0.2787,-0.0694,0.2093,0.082255,25.266,-455.634308,-455.627177,-455.626233,-455.665966,8
9473,CC1(CCC1O)C#C,1.7183,73.86,-0.2437,0.0505,0.2941,0.151875,32.958,-347.761754,-347.753144,-347.7522,-347.794182,8
9474,CC1(CCC1O)C#N,4.8579,68.47,-0.2755,0.0307,0.3062,0.141737,30.784,-363.870275,-363.862035,-363.861091,-363.902528,8
9475,CC1(NCC1N)C#N,3.8128,68.82,-0.2499,0.0249,0.2748,0.142848,30.996,-360.028316,-360.019904,-360.01896,-360.060909,8
9476,CC1(NCC1O)C#N,3.1415,65.21,-0.2581,0.0187,0.2768,0.130296,29.984,-379.908957,-379.900792,-379.899848,-379.941344,8
9477,CC1(OCC1N)C#N,5.2453,65.11,-0.2585,0.0089,0.2673,0.129843,30.33,-379.908068,-379.899643,-379.898699,-379.940973,8
9478,CC1(OCC1O)C#C,2.3499,66.86,-0.2495,0.0244,0.2739,0.127608,31.325,-383.682148,-383.673623,-383.672679,-383.715115,8
9479,CC1(OCC1O)C#N,3.7053,61.66,-0.2762,0.0046,0.2808,0.117255,29.297,-399.78856,-399.780359,-399.779415,-399.821392,8
9480,CC1CCC1(C)C#C,0.7034,81.04,-0.2505,0.053,0.3035,0.175335,34.215,-311.835494,-311.826598,-311.825653,-311.86816,8
9481,CC1CCC1(C)C#N,4.1364,75.53,-0.297,0.0336,0.3305,0.165246,32.028,-327.944769,-327.936251,-327.935307,-327.97725,8
9482,CC1CCC1(N)C#N,4.475,72.19,-0.2556,0.0284,0.284,0.15404,31.726,-343.985744,-343.97726,-343.976315,-344.018271,8
9483,CC1CCC1(O)C#C,1.0306,74.23,-0.2545,0.0366,0.291,0.15145,33.079,-347.76143,-347.752705,-347.751761,-347.794084,8
9484,CC1CCC1(O)C#N,3.4074,68.88,-0.2899,0.0172,0.3072,0.141208,30.965,-363.86848,-363.860132,-363.859188,-363.900939,8
9485,CC1CNC1(C)C#N,3.1608,72.1,-0.2483,0.0252,0.2735,0.153795,31.336,-343.984264,-343.975825,-343.974881,-344.016743,8
9486,CC1COC1(C)C#C,1.9303,73.71,-0.2489,0.0278,0.2767,0.151143,32.596,-347.756837,-347.748035,-347.747091,-347.790028,8
9487,CC1COC1(C)C#N,4.4331,68.31,-0.2742,0.0096,0.2838,0.14092,30.504,-363.863597,-363.855122,-363.854178,-363.896918,8
9488,CC1NCC1(N)C#N,3.7435,68.98,-0.2473,0.0253,0.2726,0.142899,30.795,-360.026896,-360.018595,-360.017651,-360.059276,8
9489,CC1NCC1(O)C#N,2.5459,65.62,-0.2431,0.0121,0.2552,0.12978,30.24,-379.906384,-379.898111,-379.897166,-379.938832,8
9490,CC1OCC1(C)C#C,1.261,73.73,-0.2491,0.0431,0.2921,0.151372,32.495,-347.757792,-347.749087,-347.748143,-347.790559,8
9491,CC1OCC1(C)C#N,3.0281,68.5,-0.2671,0.0222,0.2893,0.14115,30.386,-363.865237,-363.856883,-363.855939,-363.897847,8
9492,CC1OCC1(N)C#N,3.1731,65.15,-0.2649,0.0175,0.2824,0.129948,30.076,-379.906551,-379.898217,-379.897273,-379.939352,8
9493,CC1OCC1(O)C#C,2.2391,66.98,-0.2509,0.0225,0.2734,0.127307,31.444,-383.682341,-383.673662,-383.672718,-383.715583,8
9494,CC1OCC1(O)C#N,2.1603,61.9,-0.2705,0.0021,0.2726,0.11705,29.339,-399.787092,-399.778857,-399.777913,-399.819888,8
9495,CN1CCC1(C)C#N,3.2519,72.43,-0.234,0.026,0.26,0.153117,31.296,-343.980773,-343.972235,-343.971291,-344.013318,8
9496,NC1(CCC1O)C#N,5.0997,65.09,-0.2566,0.0183,0.2749,0.130507,30.499,-379.911629,-379.903475,-379.902531,-379.943822,8
9497,NC1CCC1(N)C#N,5.9388,68.6,-0.2425,0.0306,0.2731,0.143181,31.406,-360.031826,-360.023356,-360.022412,-360.064452,8
9498,NC1CCC1(O)C#N,2.8935,65.95,-0.2461,0.0145,0.2606,0.130652,30.395,-379.915896,-379.907779,-379.906835,-379.948058,8
9499,OC1CCC1(O)C#C,1.0653,67.09,-0.2477,0.0241,0.2718,0.128352,31.384,-383.689716,-383.681419,-383.680475,-383.722096,8
9500,OC1CCC1(O)C#N,4.0028,61.82,-0.2755,0.0069,0.2825,0.117949,29.509,-399.794933,-399.786987,-399.786042,-399.826954,8
9501,CC1(CCC1O)C=O,2.6441,68.41,-0.2427,-0.0196,0.2231,0.151438,31.934,-384.940037,-384.931179,-384.930234,-384.973485,8
9502,CC1(NCC1O)C=O,1.0214,65.46,-0.2281,-0.0287,0.1994,0.139923,31.263,-400.977996,-400.969276,-400.968332,-401.011316,8
9503,CC1(OCC1O)C=O,1.0519,60.91,-0.2455,-0.033,0.2125,0.127419,30.242,-420.862358,-420.853711,-420.852767,-420.896388,8
9504,CC1CCC1(C)C=O,2.6792,75.39,-0.2434,-0.019,0.2244,0.175235,32.973,-349.014257,-349.005309,-349.004365,-349.047662,8
9505,CC1CCC1(O)C=O,2.8508,68.13,-0.2494,-0.0293,0.2201,0.151076,32.093,-384.940778,-384.931879,-384.930934,-384.974387,8
9506,CC1COC1(C)C=O,3.6691,68.22,-0.2385,-0.0237,0.2148,0.151064,31.383,-384.934282,-384.92549,-384.924546,-384.967879,8
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9510,OC1CCC1(O)C=O,3.0779,60.91,-0.242,-0.0307,0.2114,0.128096,30.272,-420.868987,-420.860487,-420.859543,-420.902504,8
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9513,CC1(CO)COC1=N,2.5733,65.06,-0.2655,0.0193,0.2849,0.142009,29.968,-400.99821,-400.990115,-400.989171,-401.030465,8
9514,CC1(CO)COC1=O,3.3796,60.08,-0.2745,0.0023,0.2768,0.129867,29.145,-420.90075,-420.892693,-420.891748,-420.933117,8
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9516,CC1(CO)OCC1=O,1.3129,61.32,-0.2561,-0.0367,0.2193,0.12816,29.991,-420.871175,-420.862838,-420.861893,-420.903991,8
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9518,CCC1(C)CNC1=O,3.3985,71.73,-0.2407,0.0399,0.2806,0.164866,32.378,-365.096445,-365.087597,-365.086653,-365.12955,8
9519,CCC1(C)COC1=N,2.3614,72.06,-0.2612,0.0318,0.293,0.16494,31.823,-365.072533,-365.063921,-365.062977,-365.105388,8
9520,CCC1(C)COC1=O,3.916,67.07,-0.2661,0.0137,0.2797,0.152965,30.8,-384.977126,-384.968642,-384.967698,-385.009941,8
9521,CCC1(C)NCC1=O,2.4268,71.79,-0.2383,-0.0208,0.2175,0.163927,32.538,-365.065602,-365.056705,-365.055761,-365.098989,8
9522,CCC1(C)OCC1=O,1.173,68.34,-0.2503,-0.0275,0.2228,0.151093,31.741,-384.948435,-384.939603,-384.938659,-384.981838,8
9523,CCC1(N)COC1=O,2.8779,63.7,-0.2431,0.0073,0.2504,0.142064,30.417,-401.021617,-401.013236,-401.012292,-401.054369,8
9524,CCC1(O)CCC1=O,2.0187,67.87,-0.246,-0.0284,0.2176,0.151439,32.187,-384.952342,-384.943489,-384.942545,-384.98566,8
9525,CCC1(O)CNC1=O,2.4573,64.6,-0.2427,0.0252,0.2678,0.141114,31.259,-401.021929,-401.013271,-401.012326,-401.054927,8
9526,CCC1(O)COC1=N,1.2683,64.97,-0.2671,0.0176,0.2847,0.141004,30.831,-400.998321,-400.989814,-400.98887,-401.031225,8
9527,CCC1(O)COC1=O,2.9613,60.34,-0.2682,-0.0071,0.2611,0.129005,29.788,-420.900687,-420.892377,-420.891433,-420.933404,8
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9529,CNC1(C)COC1=O,4.3713,63.94,-0.2346,0.0109,0.2455,0.141518,30.264,-401.010983,-401.00258,-401.001636,-401.043715,8
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9532,COC1(C)COC1=N,1.631,65.48,-0.2524,0.0196,0.272,0.140682,30.446,-400.986161,-400.97769,-400.976746,-401.018989,8
9533,COC1(C)COC1=O,3.3113,60.55,-0.2522,0.0015,0.2537,0.128693,29.428,-420.889445,-420.881094,-420.880149,-420.922292,8
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9538,OCC1(O)COC1=N,1.8542,58.14,-0.2638,0.0104,0.2741,0.118795,28.285,-436.923867,-436.91624,-436.915296,-436.955765,8
9539,OCC1(O)COC1=O,2.8087,53.24,-0.2619,-0.0056,0.2563,0.10654,27.502,-456.825551,-456.817952,-456.817007,-456.857615,8
9540,CC1(CO)CCC1O,1.7687,70.2,-0.2466,0.0577,0.3043,0.175841,34.155,-386.124721,-386.115636,-386.114692,-386.157975,8
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9542,CC1CCC1(C)CO,1.3737,77.88,-0.2612,0.0738,0.3349,0.199047,35.454,-350.198271,-350.188868,-350.187924,-350.231712,8
9543,CC1CCC1(O)CO,2.252,70.7,-0.2461,0.062,0.3081,0.175802,33.942,-386.130164,-386.121194,-386.12025,-386.163161,8
9544,CC1COC1(C)CO,2.5504,70.36,-0.2453,0.0749,0.3202,0.175748,33.302,-386.128481,-386.119506,-386.118562,-386.162003,8
9545,CC1OCC1(C)CO,2.1653,70.59,-0.2405,0.0675,0.3079,0.175193,33.758,-386.12215,-386.112876,-386.111931,-386.156017,8
9546,CC1OCC1(O)CO,3.1631,63.76,-0.2428,0.053,0.2958,0.151903,32.219,-422.053029,-422.044204,-422.043259,-422.08638,8
9547,CCC1(C)CCC1C,0.0893,84.81,-0.275,0.0808,0.3558,0.222766,36.656,-314.27514,-314.265628,-314.264684,-314.308431,8
9548,CCC1(C)CCC1O,1.2452,77.75,-0.2514,0.0781,0.3296,0.198927,35.638,-350.201447,-350.192025,-350.191081,-350.234855,8
9549,CCC1(C)COC1C,1.7676,77.68,-0.2392,0.0762,0.3154,0.198686,35.031,-350.199407,-350.189939,-350.188995,-350.233272,8
9550,CCC1(C)OCC1C,1.6802,77.65,-0.2383,0.0812,0.3195,0.198628,35.17,-350.203362,-350.193873,-350.192929,-350.237184,8
9551,CCC1(C)OCC1O,2.2033,70.83,-0.2415,0.0651,0.3066,0.174805,34.121,-386.127771,-386.118418,-386.117474,-386.161571,8
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9554,CCC1(O)COC1C,2.3499,70.76,-0.2419,0.0593,0.3012,0.174946,33.961,-386.127908,-386.118701,-386.117757,-386.161374,8
9555,COC1(C)CCC1C,1.0081,77.96,-0.2408,0.0817,0.3225,0.198548,35.158,-350.194741,-350.185383,-350.184439,-350.228114,8
9556,COC1(C)CCC1O,2.5271,70.88,-0.2432,0.0786,0.3217,0.175433,33.701,-386.123431,-386.114473,-386.113529,-386.156384,8
9557,COC1(C)COC1C,2.0936,71.03,-0.2435,0.0736,0.3171,0.174514,33.539,-386.117602,-386.108317,-386.107373,-386.151535,8
9558,OCC1(O)CCC1O,1.5943,63.69,-0.2482,0.0611,0.3093,0.152297,32.821,-422.056064,-422.047304,-422.046359,-422.088876,8
9559,CC1(CC1C#C)C#C,0.4804,79.53,-0.2381,0.0244,0.2625,0.127278,32.511,-309.393137,-309.384514,-309.38357,-309.425668,8
9560,CC1(CC1C#C)C#N,3.7984,73.56,-0.2646,0.0058,0.2705,0.117116,30.292,-325.500341,-325.492093,-325.491149,-325.532714,8
9561,CC1(CC1C#N)C#C,3.7186,73.55,-0.2644,0.0047,0.2692,0.117101,30.298,-325.500228,-325.491999,-325.491055,-325.532571,8
9562,CC1(CC1C#N)C#N,2.4825,67.77,-0.3058,-0.0151,0.2908,0.106836,28.182,-341.605225,-341.597349,-341.596405,-341.637408,8
9563,CC1(NC1C#C)C#C,1.2023,76.18,-0.2414,0.0135,0.255,0.115847,31.594,-325.432756,-325.424265,-325.423321,-325.465258,8
9564,CC1(NC1C#C)C#N,2.6812,70.37,-0.2689,-0.0062,0.2627,0.105532,29.468,-341.538063,-341.529923,-341.528978,-341.570421,8
9565,CC1(NC1C#N)C#C,4.4409,70.25,-0.2667,-0.0072,0.2596,0.10553,29.489,-341.538147,-341.530024,-341.52908,-341.57047,8
9566,CC1(NC1C#N)C#N,1.3959,64.62,-0.3008,-0.028,0.2728,0.095118,27.464,-357.641102,-357.633312,-357.632368,-357.673277,8
9567,CC1(OC1C#C)C#C,1.733,72.04,-0.2577,0.0017,0.2594,0.102893,30.855,-345.313146,-345.304745,-345.3038,-345.345616,8
9568,CC1(OC1C#C)C#N,3.9593,66.33,-0.285,-0.019,0.2661,0.092545,28.791,-361.41715,-361.409091,-361.408147,-361.449465,8
9569,CC1(OC1C#N)C#C,3.669,66.3,-0.2852,-0.0206,0.2645,0.092517,28.798,-361.416574,-361.408526,-361.407582,-361.448877,8
9570,CC1(OC1C#N)C#N,0.9121,60.75,-0.3287,-0.0425,0.2862,0.082085,26.818,-377.517979,-377.51026,-377.509316,-377.55012,8
9571,NC1(CC1C#C)C#N,2.7765,70.38,-0.2613,0.0061,0.2674,0.106168,29.864,-341.543169,-341.535071,-341.534127,-341.575391,8
9572,NC1(CC1C#N)C#C,4.6259,70.34,-0.266,0.0056,0.2716,0.106237,29.811,-341.543769,-341.535701,-341.534756,-341.575953,8
9573,NC1(CC1C#N)C#N,2.4732,64.66,-0.2901,-0.0142,0.2759,0.095903,27.748,-357.648493,-357.640789,-357.639845,-357.680486,8
9574,OC1(CC1C#C)C#C,1.7684,72.61,-0.2406,0.0193,0.26,0.103401,31.279,-345.3118,-345.303453,-345.302509,-345.344115,8
9575,OC1(CC1C#C)C#N,3.4334,66.8,-0.2652,-0.0002,0.265,0.093175,29.092,-361.416908,-361.408959,-361.408015,-361.449014,8
9576,OC1(CC1C#N)C#C,5.2174,66.7,-0.2684,0.0001,0.2685,0.093176,29.093,-361.418638,-361.410675,-361.409731,-361.450769,8
9577,OC1(CC1C#N)C#N,3.6168,61.09,-0.3083,-0.0208,0.2875,0.08283,27.021,-377.52142,-377.513831,-377.512887,-377.553345,8
9578,CC1(CC1C#C)C=O,2.5331,73.8,-0.2498,-0.0271,0.2227,0.127579,31.091,-346.575641,-346.567143,-346.566199,-346.608421,8
9579,CC1(CC1C#N)C=O,3.1893,67.89,-0.2716,-0.0445,0.2271,0.117304,28.974,-362.681524,-362.673395,-362.672451,-362.71412,8
9580,CC1(NC1C#C)C=O,2.0718,70.57,-0.2579,-0.0475,0.2103,0.116255,30.112,-362.616136,-362.60779,-362.606846,-362.64875,8
9581,CC1(NC1C#N)C=O,3.164,64.32,-0.2887,-0.0665,0.2222,0.105869,28.087,-378.720645,-378.712638,-378.711694,-378.753121,8
9582,CC1(OC1C#C)C=O,2.181,66.29,-0.2599,-0.0469,0.213,0.103016,29.653,-382.494644,-382.486271,-382.485327,-382.527545,8
9583,CC1(OC1C#N)C=O,1.7829,60.58,-0.2813,-0.066,0.2153,0.092602,27.66,-398.59676,-398.588733,-398.587789,-398.629475,8
9584,OC1(CC1C#C)C=O,2.0877,68.34,-0.2435,-0.0428,0.2006,0.104022,29.604,-382.499569,-382.491544,-382.4906,-382.531861,8
9585,OC1(CC1C#N)C=O,4.3481,62.13,-0.2756,-0.061,0.2146,0.09374,27.484,-398.60512,-398.597468,-398.596524,-398.637217,8
9586,CC1(CC1C=O)C#C,2.9349,74.14,-0.2469,-0.0296,0.2173,0.127504,31.224,-346.570795,-346.562274,-346.56133,-346.603652,8
9587,CC1(CC1C=O)C#N,3.907,68.17,-0.268,-0.0467,0.2212,0.117252,29.104,-362.676713,-362.668528,-362.667584,-362.709469,8
9588,CC1(CN1C=O)C#C,3.2974,69.34,-0.2562,-0.005,0.2512,0.116036,30.097,-362.623563,-362.615204,-362.61426,-362.656262,8
9589,CC1(CN1C=O)C#N,2.7906,64.58,-0.2774,-0.0269,0.2506,0.105677,28.041,-378.725892,-378.717891,-378.716947,-378.758404,8
9590,CC1(NC1C=O)C#C,2.7937,70.49,-0.2481,-0.0389,0.2092,0.115927,30.452,-362.611795,-362.603358,-362.602414,-362.644685,8
9591,CC1(NC1C=O)C#N,2.4071,64.68,-0.2705,-0.0565,0.214,0.105613,28.377,-378.715834,-378.707746,-378.706801,-378.748573,8
9592,CC1(OC1C=O)C#C,3.056,66.71,-0.2614,-0.0539,0.2075,0.103085,29.528,-382.489614,-382.481353,-382.480408,-382.522127,8
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9594,OC1(CC1C=O)C#C,4.1299,66.83,-0.2459,-0.0271,0.2188,0.103685,29.986,-382.492759,-382.484522,-382.483578,-382.5254,8
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9600,OC1(CC1C=O)C=O,2.9238,62.39,-0.2548,-0.0587,0.1962,0.1042,28.36,-419.680536,-419.672596,-419.671652,-419.713165,8
9601,CC1(CO)CC1C#C,1.5917,75.39,-0.2407,0.0473,0.2879,0.151084,33.813,-347.756505,-347.747325,-347.746381,-347.789891,8
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9603,CC1(CO)NC1C#C,3.1783,71.82,-0.2364,0.0408,0.2772,0.139853,32.894,-363.800035,-363.791042,-363.790097,-363.833189,8
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9608,CCC1(C)CC1C#N,4.3165,76.65,-0.28,0.0316,0.3117,0.164488,32.848,-327.944318,-327.935367,-327.934423,-327.977669,8
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9610,CCC1(C)NC1C#N,4.9192,73.24,-0.2698,0.0177,0.2875,0.153013,32.032,-343.983568,-343.97475,-343.973805,-344.016897,8
9611,CCC1(C)OC1C#C,1.7414,74.91,-0.2566,0.0224,0.279,0.150347,33.491,-347.760741,-347.751582,-347.750638,-347.794385,8
9612,CCC1(C)OC1C#N,4.028,69.46,-0.2921,-0.0003,0.2918,0.140011,31.442,-363.865771,-363.856954,-363.856009,-363.899276,8
9613,CCC1(O)CC1C#C,1.7911,74.89,-0.2413,0.0465,0.2878,0.150859,33.914,-347.760515,-347.751471,-347.750526,-347.793719,8
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9779,CC(C#C)C1(C)CO1,1.725,72.86,-0.2537,0.0509,0.3046,0.150571,33.346,-347.754791,-347.745768,-347.744824,-347.788285,8
9780,CC(C#C)C1(O)CC1,1.0128,73.33,-0.2516,0.0449,0.2964,0.151102,33.627,-347.757941,-347.749089,-347.748145,-347.790829,8
9781,CC(C#N)C1(C)CC1,3.9251,75.05,-0.288,0.0351,0.3231,0.164511,32.876,-327.939969,-327.931107,-327.930162,-327.973078,8
9782,CC(C#N)C1(C)CN1,3.3045,71.33,-0.2539,0.025,0.2789,0.153213,31.94,-343.980459,-343.971753,-343.970809,-344.01357,8
9783,CC(C#N)C1(C)CO1,4.1574,67.76,-0.2775,0.0316,0.309,0.140342,31.257,-363.86326,-363.854593,-363.853648,-363.896556,8
9784,CC(C#N)C1(O)CC1,4.9733,68.2,-0.2772,0.0333,0.3105,0.140624,31.756,-363.863207,-363.8546,-363.853656,-363.896141,8
9785,CC1(CC1)C(N)C#N,2.731,71.65,-0.2677,0.028,0.2957,0.1537,32.367,-343.982816,-343.974098,-343.973154,-344.015777,8
9786,CC1(CC1)C(O)C#C,1.3754,73.22,-0.2628,0.0318,0.2946,0.151041,33.801,-347.753323,-347.744257,-347.743313,-347.786565,8
9787,CC1(CC1)C(O)C#N,3.5384,67.86,-0.2939,0.0135,0.3074,0.140957,31.553,-363.860817,-363.852274,-363.851329,-363.893586,8
9788,CC1(CN1)C(N)C#N,5.3377,68.02,-0.2593,0.0274,0.2867,0.142481,31.398,-360.023277,-360.0148,-360.013856,-360.056012,8
9789,CC1(CN1)C(O)C#C,2.8208,69.55,-0.2564,0.0411,0.2975,0.140554,32.113,-363.79932,-363.790851,-363.789907,-363.831858,8
9790,CC1(CN1)C(O)C#N,4.8254,64.55,-0.2757,0.0213,0.2969,0.130267,29.988,-379.906936,-379.898835,-379.89789,-379.939299,8
9791,CC1(CO1)C(N)C#N,5.298,64.34,-0.267,0.0199,0.2869,0.129554,30.763,-379.904457,-379.896029,-379.895085,-379.937237,8
9792,CC1(CO1)C(O)C#C,1.7548,65.79,-0.2673,0.0324,0.2997,0.12756,31.598,-383.680973,-383.672497,-383.671553,-383.713621,8
9793,CC1(CO1)C(O)C#N,3.9645,60.88,-0.2821,0.0048,0.2869,0.116625,30.075,-399.782761,-399.774332,-399.773388,-399.815725,8
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9795,NC(C#N)C1(O)CC1,3.8609,64.87,-0.2717,0.0249,0.2966,0.130109,31.008,-379.906246,-379.897806,-379.896862,-379.939165,8
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9799,CC(C=O)C1(C)CC1,2.6823,75.1,-0.2401,-0.0199,0.2202,0.174541,33.881,-349.007313,-348.998011,-348.997066,-349.041592,8
9800,CC(C=O)C1(C)CN1,1.3594,71.7,-0.2426,-0.0296,0.213,0.163188,32.994,-365.046381,-365.037255,-365.036311,-365.080335,8
9801,CC(C=O)C1(C)CO1,2.4459,67.94,-0.2457,-0.0243,0.2215,0.150544,32.227,-384.93255,-384.923504,-384.922559,-384.966622,8
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9803,CC1(CC1)C(O)C=O,2.2508,68.24,-0.2642,-0.0373,0.2269,0.151552,31.91,-384.93852,-384.929888,-384.928944,-384.97153,8
9804,CC1(CN1)C(O)C=O,3.6235,64.74,-0.246,-0.0331,0.2129,0.140356,30.956,-400.97818,-400.969712,-400.968768,-401.01128,8
9805,CC1(CO1)C(O)C=O,1.1211,60.83,-0.2672,-0.0436,0.2236,0.127278,30.399,-420.861933,-420.853469,-420.852524,-420.895132,8
9806,CC1(CC1)N(C)C=O,3.8553,72.51,-0.2382,0.0292,0.2673,0.164223,32.543,-365.077003,-365.06807,-365.067126,-365.110387,8
9807,OC(C=O)C1(O)CC1,1.8476,61.13,-0.2597,-0.0416,0.2181,0.127806,30.777,-420.861889,-420.853561,-420.852617,-420.89465,8
9808,CC1(CC1)C(=O)C#C,2.8056,72.73,-0.2603,-0.0569,0.2034,0.128005,30.885,-346.576599,-346.568209,-346.567264,-346.609515,8
9809,CC1(CC1)C(=O)C#N,4.1643,67.37,-0.2907,-0.0843,0.2064,0.117399,29.108,-362.677855,-362.669734,-362.66879,-362.710695,8
9810,CC1(CN1)C(=O)C#C,4.0287,68.86,-0.2518,-0.0631,0.1887,0.116521,30.043,-362.610968,-362.602677,-362.601733,-362.644162,8
9811,CC1(CN1)C(=O)C#N,4.6008,63.68,-0.2738,-0.0914,0.1824,0.105852,28.281,-378.711559,-378.703533,-378.702589,-378.744746,8
9812,CC1(CO1)C(=O)C#C,2.2706,64.87,-0.2647,-0.0669,0.1979,0.103637,29.418,-382.496871,-382.488608,-382.487664,-382.529721,8
9813,CC1(CO1)C(=O)C#N,4.0202,59.87,-0.2944,-0.0956,0.1987,0.093007,27.658,-398.596642,-398.588665,-398.587721,-398.62932,8
9814,C#CC(=O)C1(CC1)O,2.4771,66.11,-0.2562,-0.0631,0.1932,0.10398,29.885,-382.499752,-382.491556,-382.490612,-382.532508,8
9815,C1CC1(C(=O)C#N)O,3.945,60.8,-0.2851,-0.0896,0.1955,0.093465,28.007,-398.600221,-398.592382,-398.591437,-398.632737,8
9816,CC1(CC1)C(=O)C=O,1.6925,66.59,-0.2481,-0.0918,0.1564,0.128136,29.756,-383.749751,-383.741439,-383.740495,-383.783242,8
9817,CC1(CN1)C(=O)C=O,2.297,62.1,-0.2448,-0.0956,0.1491,0.116452,29.15,-399.785113,-399.776753,-399.775809,-399.818547,8
9818,CC1(CO1)C(=O)C=O,1.8604,58.59,-0.2539,-0.1049,0.149,0.103562,28.479,-419.665059,-419.656738,-419.655794,-419.698699,8
9819,C1CC1(C(=O)C=O)O,0.566,60.06,-0.25,-0.103,0.147,0.10446,28.412,-419.675906,-419.66807,-419.667126,-419.708355,8
9820,CC1(CC1)C(=O)CO,3.3881,69.01,-0.2642,-0.0232,0.241,0.151973,31.865,-384.949987,-384.941359,-384.940415,-384.983321,8
9821,CC1(CN1)C(=O)CO,4.0101,65.17,-0.255,-0.0272,0.2278,0.140596,31.122,-400.988942,-400.980386,-400.979442,-401.022117,8
9822,CC1(CO1)C(=O)CO,2.8201,61.52,-0.2653,-0.0382,0.2271,0.127533,30.543,-420.870407,-420.861863,-420.860918,-420.903628,8
9823,CCC(=O)C1(CC1)C,2.5862,75.88,-0.2393,-0.0064,0.2329,0.175043,33.743,-349.025497,-349.016297,-349.015353,-349.059636,8
9824,CCC(=O)C1(C)CN1,2.5696,72.42,-0.2502,-0.0197,0.2305,0.163947,32.742,-365.06858,-365.059536,-365.058592,-365.102361,8
9825,CCC(=O)C1(C)CO1,1.6392,68.27,-0.245,-0.0213,0.2237,0.150606,32.369,-384.947563,-384.93844,-384.937496,-384.981717,8
9826,CCC(=O)C1(CC1)O,2.2916,68.99,-0.237,-0.0111,0.226,0.151111,32.692,-384.950336,-384.941381,-384.940436,-384.984102,8
9827,CC1(CC1)C(=O)NC,3.4108,73.56,-0.2417,0.0369,0.2786,0.164857,32.96,-365.091717,-365.082654,-365.08171,-365.125513,8
9828,CNC(=O)C1(C)CN1,3.6395,70.02,-0.2451,0.023,0.268,0.153674,32.004,-381.135409,-381.126443,-381.125499,-381.169222,8
9829,CNC(=O)C1(C)CO1,2.1361,65.67,-0.2445,0.0226,0.2671,0.140626,31.316,-401.017735,-401.008831,-401.007887,-401.051446,8
9830,CNC(=O)C1(CC1)O,2.9394,66.46,-0.2379,0.0341,0.272,0.141262,31.568,-401.019201,-401.01049,-401.009546,-401.052576,8
9831,CC1(CC1)C(=O)OC,1.6219,69.27,-0.2658,0.0172,0.283,0.152412,31.588,-384.970167,-384.961365,-384.960421,-385.003672,8
9832,COC(=O)C1(C)CN1,2.1901,65.84,-0.2527,0.0032,0.2559,0.141215,30.65,-401.012074,-401.003388,-401.002444,-401.045488,8
9833,COC(=O)C1(C)CO1,2.8304,61.95,-0.2668,-0.0044,0.2623,0.127973,30.119,-420.887579,-420.878917,-420.877972,-420.921303,8
9834,COC(=O)C1(CC1)N,1.9871,65.89,-0.2259,0.0165,0.2425,0.141167,31.365,-401.009617,-401.000862,-400.999918,-401.043071,8
9835,COC(=O)C1(CC1)O,1.8282,62.4,-0.249,0.0086,0.2576,0.128356,30.659,-420.892378,-420.883734,-420.88279,-420.925735,8
9836,C1CC1(C(=O)CO)O,3.1869,62.27,-0.2599,-0.0278,0.2321,0.128085,30.806,-420.874041,-420.865692,-420.864748,-420.906903,8
9837,CC(CO)C1(C)CC1,1.2793,77.71,-0.2596,0.0782,0.3378,0.19874,36.206,-350.191268,-350.181637,-350.180693,-350.225183,8
9838,CC(CO)C1(C)CO1,1.5827,70.4,-0.2596,0.0732,0.3329,0.174697,34.642,-386.121011,-386.111519,-386.110575,-386.155092,8
9839,CC(CO)C1(O)CC1,0.4118,70.48,-0.2557,0.0694,0.3252,0.175048,35.094,-386.1178,-386.108466,-386.107522,-386.151441,8
9840,CC1(CC1)C(O)CO,2.4968,70.69,-0.2519,0.0602,0.3121,0.175577,34.544,-386.12263,-386.113398,-386.112454,-386.15636,8
9841,CC1(CN1)C(O)CO,3.5385,67.16,-0.2509,0.0655,0.3164,0.164662,33.433,-402.164648,-402.155714,-402.15477,-402.197925,8
9842,CC1(CO1)C(O)CO,2.5247,63.44,-0.2555,0.0767,0.3322,0.152347,32.169,-422.052521,-422.043942,-422.042998,-422.085372,8
9843,CCC(C)C1(C)CC1,0.1083,84.9,-0.2614,0.0829,0.3443,0.222096,37.526,-314.272063,-314.262151,-314.261207,-314.306211,8
9844,CCC(C)C1(C)CO1,1.6621,77.78,-0.2573,0.0846,0.3419,0.198195,35.817,-350.196553,-350.186885,-350.185941,-350.230913,8
9845,CCC(C)C1(O)CC1,1.2529,77.96,-0.235,0.0673,0.3023,0.197694,36.819,-350.196132,-350.186153,-350.185208,-350.230627,8
9846,CCC(O)C1(C)CC1,1.4954,77.96,-0.2581,0.0706,0.3287,0.198444,36.385,-350.199406,-350.189677,-350.188733,-350.233476,8
9847,CCC(O)C1(C)CN1,1.7455,74.42,-0.2366,0.0563,0.2929,0.187322,35.433,-366.241398,-366.231793,-366.230849,-366.275478,8
9848,CCC(O)C1(C)CO1,1.7344,70.88,-0.2606,0.0851,0.3458,0.175207,34.071,-386.128895,-386.119787,-386.118842,-386.162302,8
9849,CCC(O)C1(O)CC1,2.1689,71.02,-0.2541,0.0621,0.3163,0.175014,34.864,-386.12746,-386.118186,-386.117242,-386.16106,8
9850,COC(C)C1(C)CC1,1.1668,78.69,-0.2475,0.0842,0.3316,0.198099,35.879,-350.189488,-350.179783,-350.178839,-350.223681,8
9851,COC(C)C1(C)CN1,2.1476,75.04,-0.2408,0.0718,0.3126,0.1868,35.027,-366.230773,-366.221145,-366.2202,-366.265007,8
9852,COC(C)C1(C)CO1,1.5532,71.28,-0.2535,0.0822,0.3357,0.173739,34.472,-386.115305,-386.105642,-386.104698,-386.149823,8
9853,COC(C)C1(O)CC1,1.574,71.43,-0.2494,0.0729,0.3223,0.174283,34.848,-386.114581,-386.105111,-386.104166,-386.148534,8
9854,OCC(O)C1(O)CC1,2.9873,63.59,-0.2493,0.0544,0.3037,0.152146,33.078,-422.0491,-422.040255,-422.039311,-422.082335,8
9855,CC#CCC1(CC1)C,0.2312,83.6,-0.2409,0.0593,0.3002,0.174917,34.454,-311.841789,-311.832108,-311.831164,-311.877438,8
9856,CC#CCC1(C)CN1,1.4657,80.06,-0.2394,0.0508,0.2902,0.163629,33.544,-327.883568,-327.874016,-327.873072,-327.919355,8
9857,CC#CCC1(C)CO1,1.643,76.49,-0.2438,0.0553,0.2991,0.150809,32.846,-347.76697,-347.757503,-347.756559,-347.802678,8
9858,CC#CCC1(CC1)O,1.6549,76.57,-0.2436,0.0495,0.2931,0.151319,33.158,-347.767747,-347.758445,-347.7575,-347.802881,8
9859,CC1(CC1)C#CC#C,1.4655,89.52,-0.228,-0.0095,0.2185,0.128242,31.771,-309.409039,-309.400482,-309.399537,-309.441979,8
9860,CC1(CC1)C#CC#N,5.7128,82.06,-0.2636,-0.0362,0.2274,0.118245,29.341,-325.510396,-325.502255,-325.50131,-325.5432,8
9861,CC1(CN1)C#CC#C,2.2578,85.31,-0.2354,-0.0153,0.2202,0.116957,30.732,-325.446195,-325.437835,-325.43689,-325.479012,8
9862,CC1(CN1)C#CC#N,6.1679,77.76,-0.268,-0.0421,0.2258,0.106841,28.405,-341.546621,-341.538649,-341.537705,-341.579315,8
9863,CC1(CO1)C#CC#C,1.7587,81.17,-0.2457,-0.0276,0.2181,0.103983,30.117,-345.328876,-345.320551,-345.319607,-345.361723,8
9864,CC1(CO1)C#CC#N,4.8184,73.67,-0.2839,-0.055,0.2289,0.093895,27.763,-361.427874,-361.419953,-361.419009,-361.460574,8
9865,C#CC#CC1(CC1)O,1.2366,82.21,-0.2329,-0.0225,0.2104,0.104655,30.354,-345.329703,-345.321545,-345.320601,-345.362262,8
9866,C1CC1(C#CC#N)O,4.7842,74.82,-0.2668,-0.0492,0.2176,0.094489,28.05,-361.429837,-361.422067,-361.421123,-361.46227,8
9867,CC1(CC1)C#CC=O,4.2167,79.75,-0.2584,-0.0541,0.2043,0.128381,30.343,-346.576169,-346.567487,-346.566543,-346.610099,8
9868,CC1(CN1)C#CC=O,4.228,75.47,-0.2615,-0.0606,0.2009,0.117025,29.399,-362.61266,-362.604125,-362.603181,-362.646661,8
9869,CC1(CO1)C#CC=O,2.8674,71.25,-0.2712,-0.0693,0.2018,0.104039,28.77,-382.494553,-382.486062,-382.485117,-382.528577,8
9870,C1CC1(C#CC=O)O,3.2806,72.74,-0.2611,-0.0609,0.2003,0.104629,29.089,-382.496683,-382.488366,-382.487422,-382.530175,8
9871,CC1(CC1)NCC#N,4.2512,72.96,-0.2386,0.0244,0.2631,0.153267,31.665,-343.972273,-343.963606,-343.962662,-344.005844,8
9872,CC1(CC1)OCC#C,1.3548,74.69,-0.2511,0.0363,0.2874,0.150515,32.923,-347.743483,-347.734536,-347.733592,-347.777326,8
9873,CC1(CC1)OCC#N,3.3326,68.27,-0.2691,0.0131,0.2822,0.140492,30.771,-363.850207,-363.841726,-363.840782,-363.884045,8
9874,CC1(CC1)CCC#C,0.8431,81.29,-0.2539,0.0591,0.313,0.175113,34.285,-311.830363,-311.821216,-311.820272,-311.864148,8
9875,CC1(CCC#C)CO1,1.8297,73.98,-0.2586,0.0551,0.3137,0.150959,32.708,-347.756406,-347.747402,-347.746458,-347.790412,8
9876,CC1(CC1)CCC#N,4.2576,76.18,-0.2823,0.0388,0.3211,0.164965,32.135,-327.939461,-327.930701,-327.929757,-327.97306,8
9877,CC1(CCC#N)CN1,5.305,72.76,-0.2573,0.0388,0.2961,0.153708,31.218,-343.982104,-343.973447,-343.972503,-344.015818,8
9878,CC1(CCC#N)CO1,4.299,68.89,-0.2795,0.0347,0.3142,0.140727,30.591,-363.865093,-363.856452,-363.855507,-363.899001,8
9879,C#CCCC1(CC1)O,2.0185,74.12,-0.2407,0.0593,0.3,0.150675,33.602,-347.753754,-347.74453,-347.743585,-347.787936,8
9880,C1CC1(CCC#N)O,5.3065,69.09,-0.2559,0.0411,0.297,0.140594,31.407,-363.863048,-363.854271,-363.853327,-363.896863,8
9881,CC1(CC1)OCC=O,2.9053,69.1,-0.2546,-0.0268,0.2278,0.150145,31.911,-384.924694,-384.915647,-384.914703,-384.95939,8
9882,CC1(CC1)CCC=O,2.7851,76.42,-0.2476,-0.0191,0.2286,0.174901,33.086,-349.008067,-348.998873,-348.997928,-349.042721,8
9883,CC1(CCC=O)CO1,2.8503,69.19,-0.2511,-0.0218,0.2293,0.150804,31.488,-384.934233,-384.925216,-384.924272,-384.968995,8
9884,CC1(CC1)CNC=O,3.6597,73.18,-0.2478,0.0331,0.2809,0.164897,32.191,-365.082004,-365.073098,-365.072154,-365.116439,8
9885,CC1(CNC=O)CN1,3.3578,69.53,-0.2462,0.0337,0.2799,0.153871,31.117,-381.125502,-381.11679,-381.115846,-381.159823,8
9886,CC1(CNC=O)CO1,2.3971,65.87,-0.2541,0.0277,0.2818,0.140891,30.496,-401.008236,-400.999567,-400.998623,-401.042614,8
9887,CC1(COC=N)CO1,3.7294,66.55,-0.2577,0.0244,0.2821,0.140361,30.439,-400.974915,-400.966288,-400.965344,-401.008755,8
9888,CC1(CC1)COC=O,4.0326,69.93,-0.2737,0.01,0.2837,0.152136,31.03,-384.953338,-384.944634,-384.94369,-384.987424,8
9889,CC1(COC=O)CN1,4.7527,65.63,-0.2598,0.0131,0.2729,0.141049,30.101,-400.996469,-400.987965,-400.987021,-401.030137,8
9890,CC1(COC=O)CO1,4.9007,61.99,-0.2738,0.0067,0.2805,0.128105,29.445,-420.877984,-420.869538,-420.868594,-420.911648,8
9891,C1CC1(CCC=O)O,1.8995,69.55,-0.2502,-0.022,0.2282,0.15117,31.977,-384.932924,-384.924007,-384.923062,-384.967263,8
9892,C1CC1(CNC=O)O,4.6608,65.28,-0.2365,0.0118,0.2483,0.142101,30.147,-401.010115,-401.00203,-401.001086,-401.042803,8
9893,OC1(COC=N)CC1,2.5735,65.85,-0.2325,0.0094,0.2419,0.141929,29.755,-400.985038,-400.977147,-400.976203,-401.017408,8
9894,C1CC1(COC=O)O,3.3724,62.67,-0.275,0.0056,0.2805,0.128497,29.787,-420.878499,-420.870137,-420.869193,-420.912203,8
9895,CC1(CC1)OC=NC,2.9177,76.43,-0.2457,0.0278,0.2735,0.162979,32.886,-365.047367,-365.038302,-365.037357,-365.081123,8
9896,CC1(CC1)C#CCO,1.2225,79.18,-0.2354,0.035,0.2704,0.151708,33.095,-347.75754,-347.748175,-347.747231,-347.792719,8
9897,CC1(CN1)C#CCO,2.1424,74.74,-0.2433,0.028,0.2713,0.140784,31.974,-363.798603,-363.789503,-363.788558,-363.833841,8
9898,CC1(CO1)C#CCO,0.9042,70.83,-0.2562,0.0197,0.2758,0.127787,31.357,-383.681887,-383.672827,-383.671882,-383.717077,8
9899,CCC#CC1(CC1)C,0.0593,86.03,-0.225,0.0588,0.2838,0.175397,34.357,-311.842519,-311.832968,-311.832024,-311.877936,8
9900,CCC#CC1(C)CN1,1.8187,82.39,-0.2263,0.0439,0.2702,0.164146,33.436,-327.88427,-327.874826,-327.873882,-327.920322,8
9901,CCC#CC1(C)CO1,2.027,78.36,-0.2436,0.0358,0.2795,0.151258,32.709,-347.764641,-347.755334,-347.75439,-347.799685,8
9902,CCC#CC1(CC1)O,1.6492,78.78,-0.2282,0.0434,0.2715,0.151715,33.117,-347.76445,-347.755244,-347.7543,-347.799298,8
9903,C1CC1(C#CCO)O,1.2442,71.53,-0.2405,0.0269,0.2674,0.128288,31.766,-383.682115,-383.673169,-383.672225,-383.716694,8
9904,CC1(CC1)N=COC,2.7137,78.72,-0.2255,0.0253,0.2508,0.16332,32.882,-365.044865,-365.035708,-365.034764,-365.079054,8
9905,CC1(CC1)OCCO,2.2461,71.89,-0.2553,0.0822,0.3374,0.175242,33.736,-386.116345,-386.107165,-386.106221,-386.150672,8
9906,CC1(CC1)CCCO,1.3125,78.76,-0.2609,0.0806,0.3415,0.198978,35.572,-350.193488,-350.183767,-350.182823,-350.228257,8
9907,CC1(CCCO)CO1,2.6697,71.63,-0.2599,0.0784,0.3383,0.174814,34.016,-386.119837,-386.110259,-386.109315,-386.15483,8
9908,CCCCC1(CC1)C,0.121,85.98,-0.261,0.0853,0.3464,0.22244,36.824,-314.273441,-314.263527,-314.262583,-314.308312,8
9909,CCCCC1(C)CO1,1.7269,78.84,-0.2584,0.0875,0.3459,0.198303,35.268,-350.200035,-350.190266,-350.189322,-350.235102,8
9910,CCCCC1(CC1)O,1.4079,78.88,-0.2515,0.0754,0.3269,0.198569,35.78,-350.198828,-350.18914,-350.188196,-350.233562,8
9911,CCCOC1(CC1)C,0.9513,79.34,-0.2429,0.0897,0.3327,0.198057,35.519,-350.193362,-350.183628,-350.182684,-350.228248,8
9912,CCOCC1(CC1)C,0.8418,79.87,-0.2491,0.0853,0.3344,0.198321,35.223,-350.193179,-350.183444,-350.1825,-350.228029,8
9913,CCOCC1(C)CN1,2.4932,76.02,-0.2341,0.0821,0.3162,0.187373,34.218,-366.236909,-366.227361,-366.226417,-366.271545,8
9914,CCOCC1(C)CO1,2.3232,72.74,-0.2554,0.0838,0.3392,0.174223,33.612,-386.117501,-386.107984,-386.10704,-386.152321,8
9915,CCOCC1(CC1)O,1.9507,72.85,-0.2429,0.081,0.3239,0.174969,33.828,-386.119058,-386.109753,-386.108809,-386.153472,8
9916,CC1(CC1)CCOC,1.0231,79.42,-0.2495,0.0852,0.3348,0.198669,35.044,-350.186278,-350.176595,-350.175651,-350.221046,8
9917,COCCC1(C)CO1,1.3197,72.28,-0.2526,0.0883,0.3409,0.174489,33.504,-386.112513,-386.102958,-386.102014,-386.147578,8
9918,COCCC1(CC1)O,1.9068,72.3,-0.2546,0.0697,0.3243,0.174734,34.045,-386.11099,-386.101507,-386.100563,-386.145629,8
9919,C1CC1(CCCO)O,1.7889,71.68,-0.253,0.0745,0.3275,0.175151,34.498,-386.118906,-386.10943,-386.108486,-386.153483,8
9920,CC1(C#C)C(O)C1O,2.26,67.9,-0.2283,0.0367,0.265,0.127134,32.982,-383.67997,-383.671008,-383.670064,-383.713071,8
9921,CC1(C#N)C(N)C1N,5.2817,69.92,-0.2307,0.0379,0.2686,0.142385,32.7,-360.031565,-360.02253,-360.021586,-360.064797,8
9922,CC1(C#N)C(N)C1O,4.9009,66.01,-0.2493,0.0295,0.2787,0.130154,31.158,-379.913551,-379.904983,-379.904039,-379.946365,8
9923,CC1(C#N)C(O)C1O,4.6864,62.56,-0.2584,0.0187,0.2771,0.11697,30.775,-399.787971,-399.779361,-399.778417,-399.820979,8
9924,CC1C(C)C1(C)C#C,1.0401,82.57,-0.2319,0.0583,0.2902,0.174149,35.951,-311.833739,-311.824018,-311.823074,-311.867396,8
9925,CC1C(C)C1(C)C#N,4.508,76.85,-0.2716,0.0402,0.3118,0.164141,33.68,-327.943066,-327.933745,-327.932801,-327.976543,8
9926,CC1C(C)C1(N)C#N,3.4622,73.72,-0.2659,0.0317,0.2975,0.153128,33.238,-343.989904,-343.980743,-343.979798,-344.023168,8
9927,CC1C(C)C1(O)C#C,1.1091,75.75,-0.2338,0.0355,0.2693,0.150355,34.666,-347.758724,-347.749304,-347.74836,-347.79211,8
9928,CC1C(C)C1(O)C#N,3.9382,70.11,-0.2704,0.0159,0.2863,0.140223,32.445,-363.865813,-363.856801,-363.855857,-363.898985,8
9929,CC1C(N)C1(N)C#N,4.9257,70.13,-0.2284,0.0281,0.2565,0.142281,32.642,-360.030268,-360.021275,-360.020331,-360.0634,8
9930,CC1C(N)C1(O)C#N,6.0689,66.44,-0.2488,0.0224,0.2712,0.129891,31.234,-379.912291,-379.903785,-379.90284,-379.944891,8
9931,CC1C(O)C1(C)C#C,1.8272,75.11,-0.2353,0.0508,0.2861,0.150443,34.695,-347.757634,-347.748207,-347.747263,-347.790979,8
9932,CC1C(O)C1(C)C#N,4.7865,69.57,-0.2718,0.0326,0.3044,0.140298,32.482,-363.866392,-363.857327,-363.856383,-363.899613,8
9933,CC1C(O)C1(N)C#N,4.3914,66.27,-0.2459,0.0232,0.2691,0.129644,31.797,-379.909128,-379.900405,-379.899461,-379.941929,8
9934,CC1C(O)C1(O)C#C,1.5453,68.57,-0.233,0.0185,0.2514,0.12717,32.895,-383.681767,-383.672873,-383.671929,-383.714674,8
9935,CC1C(O)C1(O)C#N,2.5665,63.13,-0.2593,-0.0024,0.257,0.116875,30.793,-399.786947,-399.778379,-399.777435,-399.81979,8
9936,CC1N(C)C1(C)C#C,1.7578,79.29,-0.22,0.0488,0.2687,0.161779,35.26,-327.864144,-327.854483,-327.853538,-327.897841,8
9937,CC1N(C)C1(C)C#N,5.1193,73.62,-0.2422,0.0293,0.2715,0.15164,33.112,-343.972266,-343.962975,-343.962031,-344.005771,8
9938,NC1(C#N)C(O)C1O,2.755,59.2,-0.2624,0.0046,0.267,0.106946,29.161,-415.837648,-415.829805,-415.828861,-415.869524,8
9939,NC1C(N)C1(N)C#N,4.0566,66.96,-0.2274,0.02,0.2474,0.131565,32.224,-376.076337,-376.067468,-376.066524,-376.109339,8
9940,NC1C(N)C1(O)C#N,5.1045,63.38,-0.2397,0.0176,0.2573,0.119396,30.398,-395.957319,-395.949151,-395.948207,-395.989467,8
9941,NC1C(O)C1(N)C#N,3.559,63.15,-0.2463,0.0157,0.262,0.119213,30.601,-395.958037,-395.949709,-395.948765,-395.990434,8
9942,NC1C(O)C1(O)C#N,4.7891,58.99,-0.2636,0.0062,0.2698,0.106767,29.213,-415.835481,-415.827581,-415.826636,-415.867443,8
9943,OC1C(O)C1(O)C#C,3.1248,60.8,-0.2326,0.0184,0.251,0.103789,31.15,-419.599325,-419.591011,-419.590067,-419.63149,8
9944,OC1C(O)C1(O)C#N,3.5559,55.3,-0.2757,-0.0069,0.2688,0.094123,28.399,-435.712226,-435.704575,-435.703631,-435.743902,8
9945,CC1(C=O)C(O)C1O,4.2644,62.93,-0.2428,-0.0187,0.224,0.127667,31.384,-420.861148,-420.852432,-420.851488,-420.894248,8
9946,CC1C(C)C1(C)C=O,3.2729,77.1,-0.2425,-0.0101,0.2323,0.174349,34.536,-349.017978,-349.008288,-349.007344,-349.052235,8
9947,CC1C(C)C1(O)C=O,2.4532,71.14,-0.2439,-0.0276,0.2163,0.151111,32.813,-384.947107,-384.938006,-384.937061,-384.98058,8
9948,CC1C(O)C1(C)C=O,2.6445,69.35,-0.2474,-0.0204,0.227,0.150583,33.345,-384.941378,-384.931972,-384.931028,-384.975081,8
9949,CC1C(O)C1(O)C=O,2.8918,63.12,-0.2436,-0.0224,0.2212,0.127384,31.584,-420.866771,-420.858014,-420.85707,-420.899771,8
9950,CC1N(C)C1(C)C=O,3.3397,73.49,-0.2285,-0.0185,0.21,0.162194,33.874,-365.048788,-365.039217,-365.038273,-365.082883,8
9951,OC1C(O)C1(O)C=O,1.0319,56.6,-0.2473,-0.0454,0.2019,0.103873,29.892,-456.787949,-456.779553,-456.778609,-456.820985,8
9952,CC1(CO)C(O)C1O,1.9116,63.56,-0.2361,0.0512,0.2873,0.151446,34.077,-422.044159,-422.034815,-422.03387,-422.077751,8
9953,CC1C(C)C1(C)CO,1.2406,78.82,-0.2525,0.0755,0.328,0.198007,37.121,-350.195823,-350.18561,-350.184666,-350.230253,8
9954,CC1C(C)C1(O)CO,0.6917,71.31,-0.2459,0.057,0.303,0.174503,35.738,-386.124862,-386.114905,-386.113961,-386.159313,8
9955,CC1C(O)C1(C)CO,1.9157,71.5,-0.2407,0.071,0.3117,0.174459,35.781,-386.120945,-386.111046,-386.110102,-386.155109,8
9956,CC1C(O)C1(O)CO,3.086,63.94,-0.242,0.0502,0.2922,0.151729,33.628,-422.050851,-422.0417,-422.040756,-422.084261,8
9957,CC1N(C)C1(C)CO,2.2157,74.99,-0.2207,0.0766,0.2973,0.186533,35.935,-366.233222,-366.223319,-366.222374,-366.267537,8
9958,CCC1(C)C(C)C1C,0.0863,85.47,-0.2494,0.0801,0.3295,0.221668,38.317,-314.272917,-314.26264,-314.261696,-314.30716,8
9959,CCC1(C)C(C)C1O,1.2446,78.27,-0.2373,0.0613,0.2986,0.197945,37.091,-350.19774,-350.187676,-350.186731,-350.23196,8
9960,CCC1(C)C(C)N1C,1.262,82.27,-0.2089,0.0796,0.2886,0.209412,37.678,-330.307379,-330.297093,-330.296148,-330.341929,8
9961,CCC1(C)C(O)C1O,1.9968,71.03,-0.2276,0.054,0.2815,0.17487,35.286,-386.121034,-386.111588,-386.110644,-386.154478,8
9962,CCC1(O)C(C)C1C,1.3573,78.24,-0.2406,0.0732,0.3138,0.197746,37.29,-350.200098,-350.190005,-350.189061,-350.234295,8
9963,CCC1(O)C(C)C1O,1.2055,71.22,-0.241,0.0697,0.3107,0.174239,35.919,-386.124543,-386.114781,-386.113837,-386.158515,8
9964,CCC1(O)C(O)C1O,1.1045,63.78,-0.2246,0.0503,0.2749,0.150976,34.27,-422.045953,-422.036694,-422.03575,-422.079506,8
9965,COC1(C)C(C)C1C,1.022,78.73,-0.2331,0.0794,0.3125,0.197597,36.751,-350.19082,-350.180765,-350.179821,-350.224801,8
9966,COC1(C)C(C)C1O,1.6975,71.42,-0.2233,0.0714,0.2948,0.174082,35.325,-386.113491,-386.103734,-386.10279,-386.147473,8
9967,COC1(C)C(O)C1O,1.6926,63.86,-0.2278,0.0656,0.2934,0.15129,33.23,-422.039725,-422.030744,-422.0298,-422.072581,8
9968,OCC1(O)C(O)C1O,3.3202,56.61,-0.2401,0.0402,0.2803,0.128083,32.437,-457.969352,-457.960564,-457.95962,-458.002614,8
9969,C#CC(CC#N)C#C,3.5582,69.41,-0.2807,0.0064,0.2871,0.092678,29.859,-324.264187,-324.25574,-324.254796,-324.297398,8
9970,C#CC(CC#N)C#N,5.5567,64.57,-0.308,-0.0148,0.2932,0.082311,27.824,-340.367273,-340.359171,-340.358226,-340.400334,8
9971,C#CCC(C#C)C#C,0.307,74.52,-0.2606,0.023,0.2836,0.102906,32.014,-308.157451,-308.148624,-308.14768,-308.190833,8
9972,C#CCC(C#C)C#N,3.7072,69.67,-0.2804,0.0027,0.2831,0.092654,29.862,-324.263319,-324.254861,-324.253917,-324.296543,8
9973,C#CCC(C#N)C#N,4.0395,64.53,-0.2963,-0.0204,0.2758,0.082197,27.897,-340.365439,-340.357312,-340.356368,-340.398506,8
9974,O=CC(CC#C)C#C,2.4279,70.44,-0.2545,-0.0362,0.2182,0.102797,30.903,-345.338875,-345.329999,-345.329055,-345.372986,8
9975,O=CC(CC#C)C#N,2.4274,64.33,-0.2772,-0.0596,0.2177,0.092475,28.754,-361.445134,-361.436685,-361.435741,-361.47895,8
9976,O=CC(CC#N)C#C,4.9938,65.37,-0.2703,-0.0521,0.2183,0.092473,28.84,-361.444055,-361.435537,-361.434592,-361.478065,8
9977,O=CC(CC#N)C#N,3.7015,59.58,-0.3042,-0.075,0.2293,0.08217,26.71,-377.549596,-377.541524,-377.540579,-377.583211,8
9978,C#CCN(C=N)C=O,3.7252,66.99,-0.2594,-0.0281,0.2313,0.105742,28.975,-378.705442,-378.697038,-378.696094,-378.739166,8
9979,C(C#N)N(C=N)C=N,3.1734,67.33,-0.2539,-0.027,0.2269,0.10778,27.889,-374.913153,-374.904956,-374.904012,-374.947596,8
9980,C(C#N)N(C=N)C=O,3.2628,62.03,-0.2768,-0.0438,0.233,0.095255,26.987,-394.809857,-394.801793,-394.800849,-394.843483,8
9981,C#CCC(C=O)C=O,1.6385,64.71,-0.2622,-0.056,0.2061,0.102725,29.664,-382.519529,-382.510762,-382.509818,-382.553892,8
9982,C(C#N)C(C=O)C=O,1.8805,59.82,-0.278,-0.0703,0.2077,0.092358,27.642,-398.625526,-398.617102,-398.616158,-398.659803,8
9983,C#CCN(C=O)C=O,5.412,62.01,-0.2577,-0.0433,0.2144,0.092578,28.255,-398.592311,-398.583899,-398.582955,-398.626587,8
9984,C(C#N)N(C=O)C=O,2.9377,57.17,-0.2877,-0.0613,0.2265,0.082818,26.024,-414.70708,-414.699216,-414.698272,-414.740646,8
9985,[NH2+]=CN[C-](C#N)C#N,10.2428,77.88,-0.1882,-0.0529,0.1353,0.084039,28.631,-373.693699,-373.68533,-373.684386,-373.726962,8
9986,N=COC(C#C)C#C,3.3339,68.64,-0.2724,-0.0074,0.265,0.091654,29.881,-361.368716,-361.360092,-361.359148,-361.402648,8
9987,N=COC(C#C)C#N,3.6796,63.82,-0.2902,-0.0287,0.2615,0.081119,27.934,-377.471135,-377.462821,-377.461876,-377.505054,8
9988,C#CC(CC=O)C#C,2.2395,69.75,-0.2533,-0.0322,0.2211,0.102744,30.894,-345.334526,-345.325648,-345.324704,-345.368768,8
9989,O=CCC(C#C)C#N,3.1243,64.82,-0.2697,-0.0471,0.2226,0.092399,28.833,-361.439367,-361.430836,-361.429892,-361.473459,8
9990,C#CC(C#C)NC=O,3.3089,67.39,-0.2608,0.011,0.2718,0.092482,29.975,-361.40434,-361.395776,-361.394832,-361.438124,8
9991,C#CC(C#C)OC=O,3.7687,64.54,-0.2841,-0.0139,0.2702,0.079445,28.809,-381.271797,-381.26339,-381.262446,-381.306077,8
9992,O=COC(C#C)C#N,4.237,59.57,-0.305,-0.0362,0.2688,0.068966,26.847,-397.373103,-397.365046,-397.364102,-397.406942,8
9993,N=COC(C=O)C#C,1.9151,64.57,-0.2621,-0.0551,0.207,0.091473,28.925,-398.550724,-398.542002,-398.541057,-398.585751,8
9994,N=COC(C=O)C#N,4.1961,58.26,-0.2965,-0.0676,0.2289,0.080813,27.002,-414.652829,-414.644441,-414.643496,-414.687322,8
9995,O=CCC(C=O)C#C,2.9901,65.42,-0.2616,-0.0521,0.2095,0.102481,29.885,-382.514963,-382.505971,-382.505027,-382.550239,8
9996,O=CCC(C=O)C#N,3.3813,60.25,-0.2745,-0.0668,0.2077,0.09212,27.68,-398.621487,-398.613016,-398.612072,-398.655973,8
9997,O=CNC(C=O)C#C,2.1516,62.05,-0.2637,-0.0504,0.2133,0.092634,28.602,-398.588912,-398.580497,-398.579552,-398.623107,8
9998,O=COC(C=O)C#C,5.129,59.26,-0.2773,-0.0582,0.2191,0.079459,27.707,-418.453958,-418.445713,-418.444769,-418.487352,8
9999,O=COC(C=O)C#N,2.1208,54.37,-0.3008,-0.0825,0.2182,0.068583,26.045,-434.553374,-434.545093,-434.544148,-434.588778,8
10000,C(C=O)N(C=N)C=O,2.5966,62.27,-0.2603,-0.051,0.2093,0.105376,27.971,-415.884824,-415.87637,-415.875426,-415.91931,8
10001,C(C=O)C(C=O)C=O,1.3046,59.97,-0.259,-0.0649,0.194,0.102618,28.528,-419.695177,-419.686335,-419.685391,-419.730654,8
10002,C(C=O)N(C=O)C=O,3.4715,57.57,-0.2671,-0.0691,0.1981,0.092075,27.376,-435.770619,-435.762145,-435.7612,-435.805311,8
10003,CC#CC(C#C)C#C,0.9119,76.83,-0.2546,0.0323,0.2869,0.102752,32.217,-308.160558,-308.151172,-308.150228,-308.196078,8
10004,CC#CC(C#C)C#N,4.0602,71.86,-0.2743,0.011,0.2852,0.092399,30.148,-324.266318,-324.257288,-324.256344,-324.301693,8
10005,CC#CC(C=O)C#C,2.7063,73.71,-0.2489,-0.0363,0.2126,0.102741,31.115,-345.346259,-345.336836,-345.335892,-345.382586,8
10006,CC#CC(C=O)C#N,4.0024,68.62,-0.2705,-0.0576,0.2128,0.092338,29.126,-361.450791,-361.441733,-361.440789,-361.486576,8
10007,CC#CC(C=O)C=O,4.3152,69.53,-0.2504,-0.0635,0.1869,0.102537,30.074,-382.526311,-382.516806,-382.515862,-382.563809,8
10008,CN=C(C#N)NC=N,2.4437,72.85,-0.2525,-0.0639,0.1887,0.106864,29.153,-374.91697,-374.908363,-374.907419,-374.950549,8
10009,CN=C(C#C)NC=O,4.7906,71.05,-0.243,-0.0457,0.1973,0.104601,30.044,-378.704613,-378.695796,-378.694851,-378.738857,8
10010,CN=C(C#C)OC=O,4.4305,66.33,-0.2744,-0.0567,0.2177,0.091959,28.943,-398.582726,-398.574118,-398.573174,-398.616468,8
10011,CN=C(C#N)OC=O,3.645,60.95,-0.2975,-0.0821,0.2154,0.081358,27.143,-414.681414,-414.673109,-414.672164,-414.714991,8
10012,CN=C(C=O)NC=N,0.2063,72.53,-0.2401,-0.0857,0.1544,0.117128,30.043,-395.986255,-395.977365,-395.976421,-396.020416,8
10013,CN=C(C=O)NC=O,3.5762,65.68,-0.2482,-0.0691,0.1791,0.105255,28.588,-415.88398,-415.875518,-415.874574,-415.91764,8
10014,CN=C(C=O)OC=O,2.1855,59.59,-0.2622,-0.0996,0.1626,0.091693,28.097,-435.755724,-435.747021,-435.746077,-435.790337,8
10015,NC=[NH+][C-](C#N)C#N,10.2428,77.88,-0.1882,-0.0529,0.1353,0.084039,28.632,-373.693699,-373.68533,-373.684386,-373.726962,8
10016,NC=NC(C=O)C#N,5.6314,62.83,-0.2478,-0.0386,0.2093,0.093611,29.031,-394.795302,-394.786676,-394.785732,-394.829218,8
10017,CN=CN(C=N)C=N,0.5708,75.78,-0.2369,-0.0148,0.222,0.130773,29.864,-376.108629,-376.100038,-376.099094,-376.141946,8
10018,CN=CN(C=N)C=O,1.85,70.2,-0.2568,-0.0316,0.2253,0.118174,28.979,-396.005858,-395.997382,-395.996438,-396.039192,8
10019,CN=CN(C=O)C=O,5.3742,65.69,-0.2601,-0.0462,0.2138,0.104746,28.46,-415.8913,-415.882717,-415.881773,-415.924971,8
10020,C(=O)C(C=O)N=CN,3.5342,63.76,-0.2376,-0.0419,0.1956,0.104035,29.638,-415.870611,-415.861924,-415.86098,-415.904353,8
10021,CC#CC(CO)C#C,1.6603,75.47,-0.2483,0.0331,0.2814,0.127253,33.183,-346.53849,-346.52878,-346.527836,-346.57512,8
10022,CC#CC(CO)C#N,3.6374,70.28,-0.2671,0.0152,0.2823,0.116843,31.254,-362.645429,-362.63605,-362.635106,-362.681098,8
10023,CCC(C#C)C#CC,0.7162,82.67,-0.2459,0.0415,0.2874,0.150261,34.84,-310.615214,-310.605091,-310.604147,-310.651675,8
10024,CCC(C#N)C#CC,4.0866,77.56,-0.265,0.022,0.287,0.139994,32.759,-326.723394,-326.713627,-326.712683,-326.75972,8
10025,CNC(C#N)C#CC,3.2729,74.57,-0.2508,0.0105,0.2613,0.128718,32.076,-342.755891,-342.746214,-342.74527,-342.79264,8
10026,COC(C#C)C#CC,1.8673,75.93,-0.2555,0.015,0.2705,0.126244,33.074,-346.522428,-346.512609,-346.511665,-346.558247,8
10027,COC(C#N)C#CC,3.4214,71.37,-0.2722,-0.0056,0.2666,0.115789,31.143,-362.628717,-362.619186,-362.618242,-362.664746,8
10028,CC#CC(CO)C=O,3.2584,71.09,-0.2425,-0.0255,0.217,0.126847,32.366,-383.717707,-383.707818,-383.706874,-383.754875,8
10029,CCC(C=O)C#CC,2.8456,78.41,-0.2417,-0.0254,0.2163,0.150184,33.727,-347.796737,-347.786553,-347.785609,-347.833966,8
10030,CNC(C=O)C#CC,1.9143,75.15,-0.2227,-0.0281,0.1946,0.139068,32.883,-363.83065,-363.820732,-363.819787,-363.866874,8
10031,COC(C=O)C#CC,1.8663,72.41,-0.2407,-0.037,0.2038,0.125934,32.153,-383.704546,-383.694532,-383.693588,-383.742648,8
10032,CCN(C=NC)C=O,2.187,75.13,-0.245,-0.018,0.227,0.15264,31.979,-381.154661,-381.145475,-381.144531,-381.188692,8
10033,CN=C(CC#C)OC,1.5324,72.23,-0.2499,0.0072,0.257,0.138513,33.244,-363.816396,-363.806705,-363.805761,-363.851285,8
10034,CN=C(CC#N)OC,3.5126,67.93,-0.2636,0.0022,0.2658,0.128857,30.842,-379.933924,-379.92476,-379.923816,-379.968863,8
10035,CCC(CC#C)C#C,0.1801,79.89,-0.2591,0.0387,0.2978,0.150475,34.592,-310.608617,-310.599108,-310.598164,-310.64277,8
10036,CCC(CC#C)C#N,3.8927,74.12,-0.274,0.0312,0.3052,0.140103,32.536,-326.715506,-326.706286,-326.705342,-326.749687,8
10037,CCC(CC#N)C#C,4.1628,74.23,-0.276,0.0301,0.3061,0.140148,32.492,-326.715406,-326.706225,-326.705281,-326.749519,8
10038,CCC(CC#N)C#N,5.9315,69.25,-0.3291,0.013,0.3421,0.129826,30.479,-342.820932,-342.812078,-342.811134,-342.854942,8
10039,CNC(CC#C)C#N,4.0118,71.45,-0.247,0.0133,0.2603,0.128896,31.734,-342.750122,-342.7411,-342.740155,-342.783967,8
10040,CNC(CC#N)C#C,4.5038,70.97,-0.2446,0.0215,0.2661,0.12909,31.79,-342.748953,-342.739896,-342.738952,-342.783029,8
10041,CNC(CC#N)C#N,0.9641,66.29,-0.2623,-0.0069,0.2554,0.118518,29.751,-358.855296,-358.8466,-358.845656,-358.889045,8
10042,COC(CC#C)C#C,1.2471,73.09,-0.2605,0.0278,0.2883,0.126368,32.938,-346.519534,-346.51022,-346.509276,-346.553678,8
10043,COC(CC#C)C#N,2.9014,67.83,-0.2761,0.0081,0.2841,0.115959,30.979,-362.625466,-362.616459,-362.615515,-362.659519,8
10044,COC(CC#N)C#C,4.3778,67.95,-0.282,0.0106,0.2926,0.116164,30.815,-362.62747,-362.618531,-362.617587,-362.661441,8
10045,COC(CC#N)C#N,1.3483,62.82,-0.3058,-0.0099,0.2959,0.10568,28.926,-378.731347,-378.722701,-378.721756,-378.765237,8
10046,NCC(CC#N)C#N,6.2547,65.68,-0.2656,0.0105,0.2761,0.119121,29.941,-358.862203,-358.853467,-358.852523,-358.896085,8
10047,OCC(CC#C)C#C,1.6608,72.99,-0.2556,0.0275,0.2831,0.127386,32.951,-346.530365,-346.521318,-346.520374,-346.563975,8
10048,OCC(CC#C)C#N,3.0625,66.88,-0.2764,0.0197,0.2961,0.116893,31.041,-362.636388,-362.627519,-362.626575,-362.670267,8
10049,OCC(CC#N)C#C,3.1494,67.13,-0.2781,0.0211,0.2993,0.117008,30.908,-362.63696,-362.628162,-362.627218,-362.670738,8
10050,OCC(CC#N)C#N,4.7306,62.17,-0.3033,0.0022,0.3055,0.106546,29.016,-378.741184,-378.732667,-378.731723,-378.774918,8
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10160,CCCN(C=N)C=O,5.4651,72.38,-0.2405,-0.0173,0.2232,0.152693,31.74,-381.142712,-381.133448,-381.132504,-381.177559,8
10161,CCCN(C=O)C=O,5.9101,67.4,-0.2513,-0.0358,0.2155,0.140096,30.907,-401.042931,-401.033769,-401.032825,-401.077786,8
10162,CCNC(C=O)C=O,4.3307,66.73,-0.2472,-0.0447,0.2025,0.138265,31.835,-400.997393,-400.987764,-400.98682,-401.033478,8
10163,CCOC(C=O)C=O,2.3498,63.5,-0.2496,-0.0528,0.1968,0.125954,30.767,-420.87972,-420.870506,-420.869562,-420.914554,8
10164,COCC(C=O)C=O,2.4192,63.35,-0.2576,-0.0506,0.2071,0.126301,30.537,-420.876647,-420.867301,-420.866357,-420.91201,8
10165,C(CO)C(C=O)C=O,2.7305,63.5,-0.2565,-0.0581,0.1983,0.126612,31.159,-420.879851,-420.870359,-420.869415,-420.915784,8
10166,C(CO)N(C=N)C=O,1.2058,65.25,-0.2541,-0.0384,0.2157,0.130988,29.074,-417.082444,-417.074285,-417.073341,-417.115397,8
10167,C(CO)N(C=O)C=O,6.3917,60.17,-0.2464,-0.0307,0.2157,0.116862,29.507,-436.963547,-436.954776,-436.953832,-436.997634,8
10168,CCCC(=NC)OC,2.6361,78.53,-0.2401,0.0355,0.2756,0.185956,35.738,-366.267971,-366.257433,-366.256489,-366.304639,8
10169,CCC(=NC)OCC,0.733,78.73,-0.2384,0.0363,0.2747,0.186289,35.652,-366.278184,-366.267795,-366.26685,-366.314557,8
10170,CCOC(=NC)CO,1.3572,71.41,-0.2424,0.0271,0.2696,0.162813,34.331,-402.198001,-402.187879,-402.186934,-402.234221,8
10171,CN=C(CCO)OC,1.7292,70.45,-0.2437,0.0196,0.2632,0.162426,34.608,-402.182761,-402.17247,-402.171526,-402.218714,8
10172,CN=C(COC)OC,1.5176,71.3,-0.2444,0.0161,0.2605,0.162672,33.845,-402.178196,-402.168016,-402.167072,-402.214452,8
10173,CCC(CCO)C#C,0.998,77.21,-0.2576,0.0515,0.3091,0.174324,35.973,-348.972263,-348.962128,-348.961184,-349.00744,8
10174,CCC(CCO)C#N,3.0028,72.08,-0.2743,0.0325,0.3068,0.164052,33.897,-365.081449,-365.071638,-365.070693,-365.116574,8
10175,CCC(COC)C#C,1.0148,78.24,-0.2578,0.0556,0.3134,0.174014,35.426,-348.965791,-348.95571,-348.954766,-349.001002,8
10176,CCC(COC)C#N,4.473,72.92,-0.2693,0.0365,0.3058,0.163689,33.361,-365.073139,-365.063366,-365.062422,-365.108289,8
10177,CCCC(CC)C#C,0.7249,84.9,-0.2569,0.0574,0.3143,0.197733,37.273,-313.05088,-313.040508,-313.039564,-313.086413,8
10178,CCCC(CC)C#N,3.826,79.36,-0.3106,0.0355,0.3461,0.187563,35.122,-329.161984,-329.151995,-329.151051,-329.19718,8
10179,CCCC(CO)C#C,1.5397,77.61,-0.2583,0.0464,0.3047,0.174668,35.661,-348.97391,-348.963939,-348.962995,-349.009054,8
10180,CCCC(CO)C#N,3.2512,72.1,-0.282,0.0272,0.3091,0.164316,33.67,-365.083476,-365.073812,-365.072868,-365.118447,8
10181,CCCC(NC)C#N,4.5724,76.63,-0.2435,0.0307,0.2743,0.176185,34.466,-345.193135,-345.18325,-345.182306,-345.228356,8
10182,CCCC(OC)C#C,0.8181,78.25,-0.262,0.0394,0.3014,0.173847,35.521,-348.965333,-348.955266,-348.954322,-349.000466,8
10183,CCCC(OC)C#N,3.4228,73.14,-0.285,0.0193,0.3043,0.163536,33.532,-365.072606,-365.062866,-365.061922,-365.107611,8
10184,CCNC(CC)C#N,4.4247,76.55,-0.2431,0.0315,0.2746,0.176085,34.51,-345.196222,-345.186358,-345.185414,-345.23144,8
10185,CCNC(CN)C#N,4.6825,73.13,-0.2341,0.0338,0.2678,0.165657,33.774,-361.241279,-361.231654,-361.23071,-361.276021,8
10186,CCNC(CO)C#N,3.5068,69.3,-0.241,0.0259,0.2669,0.153046,32.85,-381.118776,-381.109338,-381.108394,-381.153608,8
10187,CCOC(CC)C#C,0.739,78.19,-0.2605,0.0407,0.3013,0.173658,35.641,-348.970736,-348.960669,-348.959724,-349.005929,8
10188,CCOC(CC)C#N,3.4203,73.08,-0.2825,0.0212,0.3036,0.163326,33.655,-365.078194,-365.068447,-365.067502,-365.113279,8
10189,CCOC(CN)C#N,3.2958,69.5,-0.2511,0.0187,0.2698,0.152823,33.008,-381.120203,-381.110651,-381.109707,-381.155028,8
10190,CCOC(CO)C#C,2.3703,71.07,-0.2542,0.0344,0.2886,0.150451,33.919,-384.888548,-384.878875,-384.87793,-384.923797,8
10191,CCOC(CO)C#N,4.2575,65.74,-0.2834,0.0151,0.2985,0.140239,31.95,-400.998708,-400.989392,-400.988448,-401.033372,8
10192,CNC(CCO)C#N,3.7795,69.01,-0.2413,0.0295,0.2709,0.152643,33.476,-381.109122,-381.099377,-381.098433,-381.144304,8
10193,CNC(COC)C#N,3.7363,68.95,-0.2384,0.0282,0.2666,0.152634,32.647,-381.103461,-381.093826,-381.092882,-381.138595,8
10194,CNCC(NC)C#N,4.7466,73.75,-0.2335,0.0325,0.266,0.16543,33.362,-361.231377,-361.221787,-361.220843,-361.266008,8
10195,CNCC(OC)C#N,2.693,69.69,-0.2349,0.0129,0.2478,0.152419,32.707,-381.106669,-381.097003,-381.096059,-381.141685,8
10196,COC(CCO)C#C,1.5572,70.71,-0.2582,0.0339,0.2921,0.150487,34.262,-384.885275,-384.875428,-384.874484,-384.920301,8
10197,COC(CCO)C#N,2.8656,65.76,-0.2758,0.0136,0.2893,0.140159,32.274,-400.991887,-400.982376,-400.981432,-401.026751,8
10198,COCC(CO)C#C,2.0269,71.09,-0.2567,0.056,0.3128,0.150439,34.234,-384.884264,-384.874324,-384.87338,-384.919425,8
10199,COCC(CO)C#N,4.0326,65.68,-0.2749,0.0278,0.3026,0.140469,31.885,-400.993795,-400.984372,-400.983428,-401.028625,8
10200,COCC(OC)C#C,1.5047,71.75,-0.2482,0.0385,0.2868,0.149813,33.874,-384.873782,-384.863856,-384.862912,-384.909116,8
10201,COCC(OC)C#N,2.4085,65.56,-0.2666,0.0114,0.278,0.13962,31.929,-400.980435,-400.970778,-400.969834,-401.015739,8
10202,OCCC(CO)C#C,0.8523,70.3,-0.2607,0.0439,0.3046,0.15116,34.403,-384.893254,-384.88348,-384.882536,-384.928301,8
10203,OCCC(CO)C#N,2.4968,64.92,-0.2791,0.024,0.3031,0.140808,32.436,-401.002868,-400.993391,-400.992446,-401.037741,8
10204,CCC(CCO)C=O,1.4818,72.31,-0.2478,-0.0213,0.2266,0.173984,34.888,-386.149787,-386.13955,-386.138606,-386.18606,8
10205,CCC(COC)C=O,3.5937,73.13,-0.2439,-0.0158,0.2281,0.173732,34.337,-386.142783,-386.132649,-386.131705,-386.178609,8
10206,CCCC(CC)C=O,2.631,79.47,-0.2449,-0.0184,0.2265,0.197424,36.151,-350.229825,-350.219383,-350.218438,-350.266242,8
10207,CCCC(CO)C=O,3.8358,72.38,-0.2429,-0.0151,0.2278,0.174115,34.81,-386.150008,-386.139885,-386.13894,-386.185776,8
10208,CCCC(OC)C=O,1.9947,73.15,-0.2428,-0.0295,0.2133,0.173567,34.496,-386.144191,-386.134062,-386.133118,-386.180096,8
10209,CCCN(CC)C=O,3.8531,76.93,-0.2371,0.0337,0.2707,0.187589,34.644,-366.298999,-366.289053,-366.288109,-366.33475,8
10210,CCN(CCO)C=O,5.2806,69.54,-0.2453,0.013,0.2583,0.165055,32.383,-402.223592,-402.214454,-402.21351,-402.258125,8
10211,CCOC(CC)C=O,2.096,73.06,-0.2421,-0.0287,0.2135,0.173451,34.57,-386.149684,-386.139588,-386.138644,-386.185578,8
10212,CCOC(CO)C=O,3.4583,65.39,-0.2455,-0.0323,0.2132,0.150426,32.883,-422.070834,-422.061176,-422.060232,-422.106306,8
10213,COC(CCO)C=O,2.6399,65.96,-0.245,-0.0336,0.2113,0.150228,33.235,-422.063946,-422.054055,-422.05311,-422.099662,8
10214,COCC(CO)C=O,3.7254,65.47,-0.2537,-0.0353,0.2184,0.151219,32.28,-422.067497,-422.058042,-422.057098,-422.102335,8
10215,COCC(OC)C=O,3.0129,65.28,-0.2434,-0.0301,0.2133,0.149968,32.656,-422.053244,-422.043452,-422.042508,-422.088716,8
10216,OCCC(CO)C=O,2.3036,64.82,-0.2443,-0.0217,0.2226,0.150778,33.545,-422.070526,-422.06058,-422.059636,-422.106143,8
10217,CCC(CC)CCO,1.3365,82.04,-0.2609,0.0809,0.3418,0.221579,38.566,-351.410757,-351.399876,-351.398931,-351.447203,8
10218,CCC(CC)COC,1.1355,82.97,-0.2515,0.086,0.3375,0.221253,38.015,-351.404922,-351.394056,-351.393112,-351.441459,8
10219,CCC(CCO)OC,1.1768,75.0,-0.2443,0.0774,0.3217,0.197508,37.074,-387.32957,-387.31884,-387.317896,-387.365983,8
10220,CCC(CO)CCO,1.3619,75.07,-0.2574,0.0787,0.3361,0.198183,37.301,-387.332963,-387.322298,-387.321354,-387.369167,8
10221,CCC(CO)COC,3.0105,75.67,-0.2454,0.0781,0.3235,0.198651,36.132,-387.33207,-387.321817,-387.320873,-387.367579,8
10222,CCC(COC)OC,1.278,76.33,-0.2408,0.0879,0.3287,0.197318,36.466,-387.323778,-387.313155,-387.312211,-387.359818,8
10223,CCCC(CC)CC,0.0469,89.28,-0.2945,0.0909,0.3854,0.244963,39.853,-315.490766,-315.479656,-315.478712,-315.527417,8
10224,CCCC(CC)CO,1.4413,82.41,-0.2628,0.0764,0.3392,0.221543,38.557,-351.41203,-351.401132,-351.400187,-351.448574,8
10225,CCCC(CC)OC,0.9815,82.5,-0.2423,0.0849,0.3272,0.220813,38.346,-351.409304,-351.398339,-351.397395,-351.445852,8
10226,CCCC(CO)CO,2.0082,74.97,-0.2533,0.0722,0.3254,0.198345,37.225,-387.33615,-387.325576,-387.324632,-387.372143,8
10227,CCCC(CO)OC,2.117,75.17,-0.2492,0.0741,0.3233,0.198118,36.409,-387.334314,-387.323928,-387.322983,-387.370234,8
10228,CCC(CC)OCC,0.8824,82.47,-0.2409,0.0836,0.3245,0.220738,38.416,-351.414771,-351.403857,-351.402913,-351.451377,8
10229,CCOC(CC)CO,2.1241,75.21,-0.2482,0.0743,0.3225,0.198085,36.466,-387.339668,-387.329343,-387.328399,-387.375499,8
10230,CCOC(CO)CO,2.1676,68.0,-0.25,0.0717,0.3216,0.175873,34.124,-423.26334,-423.253808,-423.252863,-423.29787,8
10231,COC(CO)CCO,2.1473,67.73,-0.2487,0.0692,0.3179,0.174844,35.126,-423.254516,-423.244375,-423.243431,-423.290238,8
10232,COCC(CO)CO,4.1959,68.58,-0.2441,0.07,0.314,0.175184,34.879,-423.252644,-423.242627,-423.241683,-423.287799,8
10233,COCC(CO)OC,2.4836,68.93,-0.2549,0.0806,0.3355,0.174463,34.709,-423.247169,-423.237036,-423.236092,-423.282694,8
10234,C(CO)C(CO)CO,1.4887,67.56,-0.2556,0.0664,0.322,0.175084,35.87,-423.256771,-423.246479,-423.245535,-423.292522,8
10235,CC(=O)C(C#C)C#C,2.48,69.49,-0.2501,-0.0262,0.224,0.102069,31.824,-345.344604,-345.335485,-345.334541,-345.379141,8
10236,CC(=O)C(C#C)C#N,2.8679,64.58,-0.2708,-0.0492,0.2216,0.091916,29.678,-361.451461,-361.44274,-361.441796,-361.485542,8
10237,CC(=O)C(C#N)C#N,1.9575,59.9,-0.2969,-0.0705,0.2264,0.081285,27.784,-377.552762,-377.544317,-377.543373,-377.587058,8
10238,NC(=[NH2+])[C-](C#C)C#N,6.2152,73.54,-0.2048,-0.0151,0.1896,0.095036,31.041,-357.643536,-357.635115,-357.634171,-357.675999,8
10239,NC(=[NH2+])[C-](C#N)C#N,7.6934,66.86,-0.2329,-0.0319,0.201,0.084863,28.883,-373.750386,-373.742326,-373.741382,-373.782735,8
10240,C#CC(C#C)C(=O)N,3.3424,65.77,-0.249,0.0124,0.2614,0.092306,31.165,-361.418214,-361.409491,-361.408547,-361.451912,8
10241,CC(=O)C(C=O)C#C,1.4723,65.46,-0.2561,-0.0594,0.1967,0.102314,30.59,-382.528456,-382.519515,-382.518571,-382.562527,8
10242,NC(=O)C(C=O)C#C,1.7283,61.31,-0.2601,-0.0553,0.2047,0.092667,29.493,-398.601739,-398.593404,-398.592459,-398.634932,8
10243,CC(=N)N(C=N)C=O,2.7901,66.61,-0.2625,-0.0269,0.2356,0.118482,29.039,-396.011151,-396.002837,-396.001893,-396.044313,8
10244,CC(=N)N(C=O)C=O,6.0345,62.14,-0.255,-0.0411,0.214,0.105308,28.515,-415.896473,-415.888126,-415.887182,-415.9299,8
10245,CC(=O)N(C=N)C=N,4.3223,67.73,-0.2447,-0.0216,0.2231,0.117148,29.856,-396.001656,-395.992915,-395.991971,-396.035767,8
10246,CC(=O)N(C=N)C=O,2.8041,62.34,-0.2596,-0.04,0.2196,0.105413,28.546,-415.900481,-415.892058,-415.891113,-415.934323,8
10247,CC(=O)N(C=O)C=O,4.488,57.34,-0.2626,-0.05,0.2125,0.092533,27.849,-435.796744,-435.788247,-435.787303,-435.832599,8
10248,C(=N)N(C=O)C(=N)N,3.1393,63.19,-0.2432,-0.0316,0.2116,0.108209,28.172,-412.076264,-412.068529,-412.067585,-412.108582,8
10249,C(=O)N(C=O)C(=N)N,4.1668,58.12,-0.264,-0.0497,0.2143,0.094808,27.956,-431.956891,-431.948869,-431.947925,-431.989792,8
10250,C(=N)N(C=N)C(=O)N,1.687,63.23,-0.259,-0.024,0.235,0.10853,28.108,-412.090474,-412.082683,-412.081739,-412.122873,8
10251,C(=N)N(C=O)C(=O)N,3.2406,58.24,-0.2678,-0.0384,0.2294,0.09603,27.187,-431.987503,-431.979878,-431.978934,-432.019799,8
10252,C(=O)N(C=O)C(=O)N,5.3061,53.61,-0.2648,-0.0507,0.2141,0.082512,27.181,-451.863514,-451.855572,-451.854628,-451.89638,8
10253,CC(C)C(C#C)C#C,0.602,79.34,-0.2603,0.0336,0.294,0.149826,35.326,-310.604445,-310.594878,-310.593934,-310.638237,8
10254,CC(C)C(C#C)C#N,3.8152,74.19,-0.2848,0.0134,0.2982,0.13956,33.205,-326.711852,-326.702639,-326.701695,-326.745538,8
10255,CC(C)C(C#N)C#N,4.5407,69.23,-0.3347,-0.0092,0.3255,0.129246,31.187,-342.815671,-342.806819,-342.805875,-342.849124,8
10256,CC(O)C(C#C)C#C,0.9529,72.43,-0.2589,0.0255,0.2844,0.126583,33.759,-346.532477,-346.523305,-346.522361,-346.56591,8
10257,CC(O)C(C#C)C#N,4.8004,67.05,-0.2863,0.0138,0.3001,0.115717,32.152,-362.635333,-362.62622,-362.625276,-362.669038,8
10258,CN(C)C(C#C)C#N,3.8985,71.46,-0.2414,-0.0023,0.2391,0.127869,32.034,-342.733807,-342.724837,-342.723893,-342.767185,8
10259,CN(C)C(C#N)C#N,4.0421,65.85,-0.2617,-0.0204,0.2413,0.117587,30.222,-358.84018,-358.831427,-358.830483,-358.873494,8
10260,CC(C)C(C=O)C#C,2.4388,74.88,-0.2506,-0.0312,0.2193,0.149803,34.155,-347.785584,-347.775962,-347.775018,-347.820213,8
10261,CC(C)C(C=O)C#N,3.2453,69.58,-0.2759,-0.0527,0.2232,0.139524,32.115,-363.891617,-363.882343,-363.881399,-363.926163,8
10262,CC(O)C(C=O)C#C,3.0948,67.08,-0.2535,-0.0334,0.2201,0.126389,32.693,-383.71275,-383.703435,-383.702491,-383.747488,8
10263,CC(O)C(C=O)C#N,3.3365,62.79,-0.2788,-0.0592,0.2196,0.115786,30.986,-399.814492,-399.805429,-399.804485,-399.848983,8
10264,CN(C)C(C=O)C#C,2.6396,70.59,-0.233,-0.0305,0.2026,0.138226,32.983,-363.812567,-363.803181,-363.802237,-363.846633,8
10265,CN(C)C(C=O)C#N,4.7012,65.66,-0.2525,-0.0502,0.2022,0.127863,31.059,-379.918785,-379.909704,-379.90876,-379.95272,8
10266,CC(C)C(C=O)C=O,3.4218,70.01,-0.2532,-0.0574,0.1958,0.149658,33.047,-384.960606,-384.950968,-384.950023,-384.995846,8
10267,CC(C)N(C=N)C=O,2.0156,71.75,-0.2526,-0.0204,0.2322,0.153144,32.112,-381.157051,-381.148039,-381.147094,-381.190901,8
10268,CC(C)N(C=O)C=O,5.9683,66.87,-0.2484,-0.0344,0.214,0.139789,31.545,-401.042569,-401.033519,-401.032575,-401.076441,8
10269,CC(O)C(C=O)C=O,1.9686,62.14,-0.254,-0.0546,0.1994,0.126063,31.882,-420.884737,-420.875244,-420.874299,-420.920519,8
10270,CN(C)C(C=O)C=O,2.0978,65.73,-0.2167,-0.0429,0.1738,0.138148,31.97,-400.991541,-400.982245,-400.981301,-401.02561,8
10271,CN=C(C#N)N(C)C,2.9616,75.91,-0.2294,-0.0371,0.1924,0.140344,32.549,-360.050304,-360.040631,-360.039687,-360.08485,8
10272,CN=C(C=O)N(C)C,2.5451,74.85,-0.2233,-0.0605,0.1629,0.150911,33.201,-381.113688,-381.104006,-381.103062,-381.14822,8
10273,CC(=O)C(=NC)NC,2.3986,73.63,-0.2246,-0.0448,0.1798,0.150995,34.13,-381.139023,-381.12896,-381.128016,-381.174884,8
10274,CNC(=NC)C(=O)N,1.9995,69.56,-0.2227,-0.0171,0.2056,0.141139,33.415,-397.215395,-397.205729,-397.204785,-397.250562,8
10275,CNC(=[NH+]C)C([O-])=O,8.705,65.36,-0.2225,-0.0307,0.1918,0.129567,30.867,-417.093603,-417.084606,-417.083662,-417.127597,8
10276,CC(=O)C(CO)C#C,3.0178,67.0,-0.2518,-0.0327,0.2191,0.127205,32.217,-383.723284,-383.714219,-383.713274,-383.757452,8
10277,CC(=O)C(CO)C#N,1.6031,61.86,-0.2705,-0.0421,0.2284,0.116114,30.85,-399.825893,-399.816797,-399.815853,-399.860683,8
10278,CCC(C#C)C(C)=O,2.1028,73.98,-0.2432,-0.0176,0.2255,0.149719,34.326,-347.797945,-347.78818,-347.787236,-347.833171,8
10279,CCC(C#C)C(N)=O,3.0158,70.74,-0.2436,0.029,0.2725,0.139925,33.679,-363.871978,-363.862583,-363.861639,-363.906594,8
10280,CCC(C#N)C(C)=O,2.101,69.08,-0.2674,-0.0355,0.232,0.139431,32.239,-363.90541,-363.896018,-363.895074,-363.940455,8
10281,CCC(C#N)C(N)=O,0.5797,65.73,-0.2667,0.0102,0.2769,0.129717,31.566,-379.979288,-379.970294,-379.96935,-380.013519,8
10282,C[NH2+]C(C#C)C([O-])=O,5.009,63.52,-0.2559,0.0099,0.2658,0.117436,30.251,-399.785269,-399.776731,-399.775787,-399.818738,8
10283,CNC(C#N)C(C)=O,2.7425,66.06,-0.2483,-0.0435,0.2048,0.128301,31.572,-379.939295,-379.930016,-379.929071,-379.973716,8
10284,CNC(C#N)C(N)=O,3.0603,62.46,-0.2444,-0.007,0.2374,0.118245,31.055,-396.010625,-396.001642,-396.000698,-396.044753,8
10285,COC(C#C)C(C)=O,1.5602,67.68,-0.2396,-0.0311,0.2085,0.125664,32.729,-383.704926,-383.69529,-383.694346,-383.740101,8
10286,COC(C#C)C(N)=O,2.8853,63.92,-0.2402,0.0082,0.2483,0.116005,32.013,-399.778602,-399.769495,-399.768551,-399.812497,8
10287,COC(C#N)C(C)=O,2.7748,62.82,-0.2696,-0.0377,0.2319,0.115137,30.714,-399.808909,-399.799681,-399.798737,-399.843671,8
10288,COC(C#N)C(N)=N,4.3931,63.69,-0.2547,-0.0043,0.2504,0.118031,30.796,-395.981176,-395.972357,-395.971413,-396.014916,8
10289,COC(C#N)C(N)=O,5.3554,58.89,-0.2624,-0.0123,0.25,0.105562,30.018,-415.883087,-415.874287,-415.873343,-415.917103,8
10290,NC(=O)C(CO)C#C,4.4967,63.86,-0.2528,0.0124,0.2652,0.117534,31.275,-399.798652,-399.790089,-399.789145,-399.831983,8
10291,NC(=O)C(CO)C#N,1.8551,58.64,-0.2713,0.004,0.2753,0.106337,30.231,-415.899787,-415.891063,-415.890119,-415.933796,8
10292,[NH3+]CC(C#C)C([O-])=O,6.3031,63.11,-0.253,0.0216,0.2746,0.118144,30.074,-399.794197,-399.785921,-399.784977,-399.827098,8
10293,NCC(C#N)C(N)=O,1.0374,62.1,-0.254,0.0098,0.2638,0.118971,31.083,-396.020849,-396.011945,-396.011001,-396.054947,8
10294,[NH3+]CC(C#N)C([O-])=O,7.0253,62.28,-0.2791,-0.0446,0.2344,0.09901,36.4,-415.913664,-415.900539,-415.899595,-415.96373,8
10295,CC(C)C(CO)C#C,1.3248,76.52,-0.2607,0.0532,0.3139,0.173959,36.563,-348.972911,-348.962814,-348.96187,-349.0076,8
10296,CC(C)C(CO)C#N,3.4494,71.68,-0.2813,0.0282,0.3095,0.163984,34.258,-365.082627,-365.073051,-365.072107,-365.116929,8
10297,CC(O)C(CO)C#C,1.8289,69.38,-0.2573,0.0367,0.294,0.151283,34.636,-384.902496,-384.89299,-384.892045,-384.936804,8
10298,CC(O)C(CO)C#N,2.4026,64.27,-0.2754,0.0194,0.2949,0.140393,33.01,-401.010417,-401.001081,-401.000137,-401.044467,8
10299,CCC(C#C)C(C)C,0.5918,84.23,-0.2582,0.0556,0.3138,0.197438,37.81,-313.050924,-313.04067,-313.039725,-313.0857,8
10300,CCC(C#C)C(C)O,1.187,76.7,-0.2583,0.0445,0.3028,0.174059,36.354,-348.980822,-348.970914,-348.96997,-349.015109,8
10301,CCC(C#N)C(C)C,3.9094,78.93,-0.3103,0.0372,0.3475,0.187169,35.745,-329.160863,-329.150921,-329.149977,-329.195568,8
10302,CCC(C#N)C(C)O,3.0451,71.54,-0.2818,0.028,0.3097,0.163679,34.38,-365.089448,-365.079822,-365.078877,-365.123724,8
10303,CCC(C#N)N(C)C,3.3692,75.63,-0.2338,0.0329,0.2667,0.175667,34.754,-345.190043,-345.180226,-345.179282,-345.224536,8
10304,CN(C)C(CN)C#N,3.4859,72.13,-0.2355,0.0301,0.2656,0.165093,34.109,-361.232458,-361.222832,-361.221888,-361.266686,8
10305,CN(C)C(CO)C#N,4.7357,69.03,-0.2497,0.022,0.2716,0.152666,32.682,-381.108212,-381.099011,-381.098067,-381.142312,8
10306,CNC(C#N)C(C)C,3.0217,75.99,-0.2468,0.0315,0.2783,0.175927,35.096,-345.19789,-345.188039,-345.187095,-345.232383,8
10307,CNC(C#N)C(C)N,4.2174,72.67,-0.2453,0.0394,0.2847,0.16495,34.762,-361.24024,-361.230429,-361.229485,-361.274774,8
10308,CNC(C#N)C(C)O,4.1884,68.89,-0.2514,0.0312,0.2826,0.152253,33.961,-381.121234,-381.111581,-381.110637,-381.155643,8
10309,COC(C#C)C(C)C,0.8016,77.57,-0.2621,0.0381,0.3002,0.173344,36.19,-348.966201,-348.956143,-348.955199,-349.000779,8
10310,COC(C#C)C(C)O,0.6394,70.56,-0.2623,0.0387,0.301,0.149473,35.185,-384.88907,-384.87909,-384.878146,-384.923753,8
10311,COC(C#N)C(C)C,3.2431,72.44,-0.2848,0.0188,0.3036,0.163022,34.209,-365.073763,-365.064015,-365.063071,-365.108236,8
10312,COC(C#N)C(C)N,4.3617,69.12,-0.253,0.0274,0.2804,0.152029,33.927,-381.116159,-381.10642,-381.105475,-381.150682,8
10313,COC(C#N)C(C)O,3.867,65.5,-0.2852,0.0196,0.3048,0.139124,33.23,-400.996669,-400.986974,-400.98603,-401.031281,8
10314,CC(=O)C(CO)C=O,1.9829,62.55,-0.2536,-0.0479,0.2057,0.126485,31.773,-420.897783,-420.888391,-420.887447,-420.932545,8
10315,CCC(C=O)C(C)=O,1.7315,69.61,-0.2518,-0.0525,0.1993,0.149866,33.101,-384.976714,-384.967049,-384.966105,-385.011796,8
10316,CCC(C=O)C(N)=O,1.4946,65.84,-0.2544,-0.0466,0.2078,0.140261,32.04,-401.050747,-401.041684,-401.04074,-401.084964,8
10317,CCN(C=N)C(=O)C,2.0807,71.75,-0.2475,-0.013,0.2344,0.153323,32.14,-381.164398,-381.155426,-381.154482,-381.197962,8
10318,CCN(C=N)C(=O)N,2.9219,67.99,-0.2424,0.0089,0.2513,0.142676,31.881,-397.229291,-397.220429,-397.219485,-397.262902,8
10319,CCN(C=O)C(=N)C,1.2138,71.65,-0.2508,-0.0155,0.2353,0.15321,31.948,-381.160651,-381.151708,-381.150764,-381.194466,8
10320,CCN(C=O)C(=O)C,5.9603,66.81,-0.2403,-0.0249,0.2154,0.139887,31.557,-401.047995,-401.038913,-401.037968,-401.082428,8
10321,CCN(C=O)C(=N)N,0.5598,68.03,-0.2334,-0.0088,0.2246,0.142579,31.458,-397.22421,-397.215614,-397.21467,-397.257416,8
10322,CCN(C=O)C(=O)N,1.3957,62.92,-0.2702,-0.0168,0.2534,0.130321,30.508,-417.135178,-417.126632,-417.125688,-417.168496,8
10323,CNC(C=O)C(C)=O,2.1347,66.49,-0.2314,-0.0452,0.1861,0.138813,32.073,-401.014914,-401.005536,-401.004592,-401.049698,8
10324,CNC(C=O)C(N)=O,2.9357,62.61,-0.2358,-0.0358,0.1999,0.129347,31.111,-417.091983,-417.083101,-417.082157,-417.125926,8
10325,COC(C=O)C(C)=O,2.5334,63.39,-0.2494,-0.0558,0.1936,0.125694,31.513,-420.88457,-420.875219,-420.874274,-420.91912,8
10326,COC(C=O)C(N)=O,3.1777,58.95,-0.2424,-0.033,0.2094,0.116085,30.798,-436.963177,-436.954173,-436.953229,-436.997284,8
10327,NC(=O)C(CO)C=O,1.8624,58.34,-0.2551,-0.045,0.2101,0.117073,30.597,-436.971902,-436.963165,-436.962221,-437.005866,8
10328,CC(C)C(CO)C=O,2.9892,71.62,-0.2454,-0.0178,0.2276,0.17399,35.344,-386.149281,-386.139258,-386.138314,-386.18448,8
10329,CC(O)C(CO)C=O,3.4201,64.54,-0.2476,-0.0174,0.2302,0.150107,34.319,-422.075441,-422.065505,-422.064561,-422.110794,8
10330,CCC(C=O)C(C)C,2.7243,78.97,-0.2434,-0.0175,0.2259,0.197085,36.775,-350.228141,-350.217713,-350.216768,-350.264123,8
10331,CCC(C=O)C(C)O,3.0779,71.72,-0.2437,-0.0149,0.2288,0.173683,35.531,-386.155156,-386.145058,-386.144114,-386.190493,8
10332,CCN(C=O)C(C)C,3.6951,75.92,-0.2386,0.0319,0.2706,0.187311,35.272,-366.29868,-366.288904,-366.28796,-366.333053,8
10333,CN(C)C(CO)C=O,3.3453,68.73,-0.2432,-0.0288,0.2144,0.163014,33.603,-402.179376,-402.169861,-402.168916,-402.214081,8
10334,COC(C=O)C(C)C,1.8038,72.42,-0.2433,-0.0308,0.2125,0.173149,35.155,-386.14424,-386.134112,-386.133168,-386.179598,8
10335,COC(C=O)C(C)O,2.5701,65.19,-0.2421,-0.0289,0.2132,0.149467,34.081,-422.068714,-422.05869,-422.057746,-422.10438,8
10336,CC(=O)C(CO)CO,3.5874,64.6,-0.2479,-0.0199,0.228,0.151322,33.544,-422.086743,-422.077198,-422.076254,-422.12144,8
10337,CCC(CC)C(=O)C,2.5182,78.66,-0.2378,-0.0077,0.2301,0.197317,36.872,-350.24052,-350.230009,-350.229065,-350.2765,8
10338,CCC(CC)C(=O)N,3.2983,75.11,-0.2399,0.0365,0.2764,0.186933,36.57,-366.312956,-366.302437,-366.301493,-366.349456,8
10339,CCC(C[NH3+])C([O-])=O,6.0234,67.86,-0.2478,0.0267,0.2745,0.165823,32.576,-402.242247,-402.233316,-402.232372,-402.27585,8
10340,CCC(CO)C(C)=O,2.1362,71.53,-0.2424,-0.013,0.2293,0.173791,35.593,-386.161867,-386.151543,-386.150599,-386.198162,8
10341,CCC(CO)C(N)=O,2.2326,68.16,-0.2416,0.0351,0.2767,0.163542,35.292,-402.232523,-402.222219,-402.221275,-402.268873,8
10342,CCC([NH2+]C)C([O-])=O,5.1496,67.8,-0.2444,0.0237,0.2681,0.164907,32.876,-402.234228,-402.22494,-402.223995,-402.268678,8
10343,CCC(OC)C(C)=O,2.7313,72.31,-0.2331,-0.0146,0.2185,0.173344,35.223,-386.154489,-386.144267,-386.143322,-386.190021,8
10344,CCC(OC)C(N)=O,3.7999,68.77,-0.2371,0.028,0.2651,0.162876,35.0,-402.22653,-402.216327,-402.215383,-402.262146,8
10345,CCN(CC)C(=O)C,3.5669,76.18,-0.2303,0.0369,0.2672,0.186945,35.596,-366.304261,-366.294191,-366.293246,-366.339473,8
10346,CCN(CC)C(=O)N,3.6309,72.43,-0.2278,0.0537,0.2815,0.176802,34.89,-382.366925,-382.357237,-382.356293,-382.401553,8
10347,C[NH2+]C(CO)C([O-])=O,3.9484,60.61,-0.2505,0.0109,0.2613,0.142138,30.947,-438.160505,-438.151771,-438.150827,-438.194258,8
10348,COC(C[NH3+])C([O-])=O,13.0782,63.7,-0.1797,-0.0145,0.1652,0.141116,31.352,-438.088977,-438.080054,-438.07911,-438.123023,8
10349,COC(CO)C(C)=O,1.8108,65.07,-0.2425,-0.0227,0.2198,0.150443,33.511,-422.077556,-422.067821,-422.066876,-422.112524,8
10350,COC(CO)C(N)=O,3.5181,61.58,-0.2334,0.0264,0.2598,0.140792,32.626,-438.149544,-438.140385,-438.139441,-438.183485,8
10351,C(C(CO)C(=O)N)O,5.3816,61.09,-0.2481,0.0236,0.2717,0.142009,32.173,-438.16484,-438.155998,-438.155054,-438.198565,8
10352,[NH3+]CC(CO)C([O-])=O,6.3635,60.68,-0.2563,0.0134,0.2697,0.14319,30.286,-438.16973,-438.16147,-438.160526,-438.202649,8
10353,CC(C)C(CO)CO,2.011,73.8,-0.2539,0.0692,0.3231,0.198167,37.794,-387.334267,-387.323816,-387.322871,-387.369354,8
10354,CC(O)C(CO)CO,3.3471,67.07,-0.2448,0.0635,0.3084,0.175298,35.924,-423.264064,-423.254168,-423.253224,-423.298709,8
10355,CCC(CC)C(C)C,0.0313,88.22,-0.2927,0.0768,0.3695,0.245257,40.147,-315.486843,-315.476007,-315.475062,-315.522367,8
10356,CCC(CC)C(C)O,1.332,81.68,-0.2598,0.0698,0.3296,0.22104,39.298,-351.416642,-351.405754,-351.40481,-351.452582,8
10357,CCC(CO)C(C)C,1.3254,81.38,-0.2607,0.0777,0.3384,0.221445,39.109,-351.411389,-351.400608,-351.399664,-351.44693,8
10358,CCC(CO)C(C)O,1.6625,74.65,-0.257,0.068,0.325,0.197829,37.963,-387.339092,-387.328508,-387.327564,-387.37449,8
10359,CCC(OC)C(C)C,0.9744,81.71,-0.2426,0.0789,0.3216,0.220664,38.867,-351.408406,-351.397541,-351.396597,-351.444109,8
10360,CCC(OC)C(C)O,2.2746,74.59,-0.2472,0.0735,0.3206,0.197496,37.302,-387.337922,-387.327445,-387.326501,-387.373402,8
10361,COC(CO)C(C)C,1.9604,74.64,-0.2484,0.0738,0.3222,0.197893,36.971,-387.333698,-387.323371,-387.322427,-387.369095,8
10362,COC(CO)C(C)O,2.4216,67.78,-0.2338,0.0696,0.3034,0.173727,36.453,-423.256761,-423.246394,-423.245449,-423.292112,8
10363,C#CC1(CCC1)C#C,0.8941,76.64,-0.2537,0.0315,0.2852,0.128392,30.949,-309.385255,-309.377118,-309.376174,-309.417451,8
10364,C#CC1(CCC1)C#N,4.0037,71.39,-0.2787,0.0115,0.2902,0.118188,28.788,-325.492508,-325.484731,-325.483787,-325.52456,8
10365,C#CC1(CCN1)C#N,4.7541,67.89,-0.2574,-0.0076,0.2498,0.10689,28.013,-341.529388,-341.521746,-341.520802,-341.561324,8
10366,C#CC1(CCO1)C#C,1.8669,69.78,-0.2594,-0.0044,0.255,0.10422,29.218,-345.302452,-345.294428,-345.293484,-345.335291,8
10367,C#CC1(CCO1)C#N,4.281,64.47,-0.2846,-0.0258,0.2588,0.093983,27.14,-361.406882,-361.39925,-361.398306,-361.439228,8
10368,C#CC1(CNC1)C#N,3.1594,67.85,-0.2503,0.0053,0.2556,0.106958,27.909,-341.527804,-341.52014,-341.519196,-341.559818,8
10369,C#CC1(COC1)C#C,1.1094,69.07,-0.2595,0.0176,0.2771,0.104412,29.115,-345.301028,-345.292958,-345.292013,-345.334131,8
10370,C#CC1(COC1)C#N,3.1185,63.97,-0.2785,-0.0043,0.2741,0.09411,27.013,-361.406121,-361.398401,-361.397457,-361.439111,8
10371,C1CC(C1)(C#N)C#N,4.7892,66.13,-0.3253,-0.0113,0.314,0.107866,26.747,-341.596246,-341.588808,-341.587864,-341.628156,8
10372,C1CNC1(C#N)C#N,4.5411,62.84,-0.2811,-0.0301,0.2509,0.096463,26.056,-357.631968,-357.624669,-357.623724,-357.663691,8
10373,C1COC1(C#N)C#N,4.9442,59.23,-0.3116,-0.0498,0.2618,0.083486,25.225,-377.50751,-377.500182,-377.499238,-377.539782,8
10374,C1C(CN1)(C#N)C#N,4.7663,62.79,-0.2684,-0.0172,0.2512,0.096677,25.845,-357.630714,-357.623424,-357.62248,-357.662487,8
10375,C1C(CO1)(C#N)C#N,2.7112,59.0,-0.2979,-0.0285,0.2694,0.083744,25.005,-377.507582,-377.500213,-377.499269,-377.540349,8
10376,C#CC1(CCC1)C=O,2.1733,71.54,-0.2507,-0.0301,0.2206,0.128463,29.705,-346.568372,-346.560251,-346.559307,-346.601034,8
10377,C1CC(C1)(C=O)C#N,3.0486,66.03,-0.2764,-0.0508,0.2255,0.118271,27.595,-362.674291,-362.666538,-362.665593,-362.706732,8
10378,O=CC1(CCN1)C#N,3.6844,62.47,-0.26,-0.059,0.201,0.107116,26.726,-378.712422,-378.704884,-378.70394,-378.744522,8
10379,O=CC1(CCO1)C#C,1.9281,64.65,-0.2496,-0.0433,0.2063,0.104441,28.047,-382.48537,-382.477429,-382.476485,-382.518155,8
10380,O=CC1(CCO1)C#N,3.1017,59.1,-0.2736,-0.0664,0.2072,0.094098,26.048,-398.587858,-398.580263,-398.579319,-398.62045,8
10381,C1C(CN1)(C=O)C#N,2.9626,62.74,-0.254,-0.0533,0.2007,0.107066,26.676,-378.708634,-378.701024,-378.700079,-378.741026,8
10382,C#CC1(COC1)C=O,2.7393,64.24,-0.2607,-0.042,0.2187,0.104628,27.835,-382.48282,-382.474887,-382.473943,-382.515687,8
10383,C1C(CO1)(C=O)C#N,1.394,59.01,-0.2817,-0.0641,0.2176,0.094332,25.781,-398.586616,-398.579029,-398.578085,-398.619328,8
10384,C1CC(C1)(C=O)C=O,3.3491,65.46,-0.2511,-0.0397,0.2114,0.128558,28.397,-383.745282,-383.737158,-383.736214,-383.778751,8
10385,C1CNC1(C=O)C=O,2.026,62.42,-0.2409,-0.0556,0.1853,0.117437,27.572,-399.788339,-399.7804,-399.779456,-399.821295,8
10386,C1COC1(C=O)C=O,2.8029,58.97,-0.248,-0.0605,0.1876,0.10427,26.909,-419.66279,-419.654842,-419.653898,-419.696012,8
10387,C1C(CO1)(C=O)C=O,1.1384,59.13,-0.2663,-0.0664,0.1998,0.104458,26.648,-419.659275,-419.651252,-419.650308,-419.693357,8
10388,CCC1(CCC1)CC,0.0576,84.45,-0.2766,0.0769,0.3534,0.223152,35.96,-314.272267,-314.262819,-314.261874,-314.305956,8
10389,CCC1(CCO1)CC,1.4918,77.45,-0.2398,0.0801,0.3199,0.199375,34.331,-350.200968,-350.191683,-350.190739,-350.234854,8
10390,CCC1(COC1)CC,1.9407,77.36,-0.2413,0.0726,0.3138,0.199291,34.175,-350.188989,-350.179547,-350.178603,-350.223859,8
10391,CCC1(CCC1)OC,1.0348,77.76,-0.2418,0.0802,0.322,0.19904,34.507,-350.192886,-350.183629,-350.182685,-350.226374,8
10392,CCC1(CCC1)CO,1.2763,77.67,-0.2624,0.0717,0.3341,0.19971,34.691,-350.195239,-350.185933,-350.184989,-350.229055,8
10393,CCC1(CO)CCO1,2.3902,70.28,-0.2452,0.0727,0.3179,0.17648,32.528,-386.125787,-386.11698,-386.116036,-386.159178,8
10394,CCC1(COC1)CO,3.3165,70.52,-0.2352,0.0698,0.305,0.176048,32.852,-386.113493,-386.10441,-386.103466,-386.147248,8
10395,CCC1(COC1)OC,1.0989,70.71,-0.248,0.0725,0.3205,0.175405,32.609,-386.108473,-386.099383,-386.098439,-386.142474,8
10396,COC1(CCC1)CO,2.0617,70.65,-0.2487,0.0798,0.3285,0.176265,32.737,-386.116725,-386.107937,-386.106992,-386.149829,8
10397,COC1(COC1)CO,2.6027,63.44,-0.2509,0.0607,0.3117,0.152341,30.996,-422.03225,-422.023582,-422.022638,-422.065611,8
10398,C1CC(C1)(CO)CO,3.1162,70.71,-0.247,0.0572,0.3042,0.177078,32.671,-386.122025,-386.113358,-386.112413,-386.154982,8
10399,C1COC1(CO)CO,2.0301,62.97,-0.2429,0.0631,0.306,0.153334,30.955,-422.047092,-422.038565,-422.037621,-422.080723,8
10400,C1C(CO1)(CO)CO,3.715,63.43,-0.247,0.0485,0.2955,0.153298,30.801,-422.039749,-422.031138,-422.030193,-422.074042,8
10401,CCC1(CCC1)C#C,0.6498,80.73,-0.2528,0.0518,0.3047,0.17572,33.544,-311.832704,-311.823853,-311.822909,-311.865707,8
10402,CCC1(CCC1)C#N,4.0521,75.25,-0.3014,0.0327,0.3341,0.165706,31.329,-327.941982,-327.933517,-327.932572,-327.974792,8
10403,CCC1(CCN1)C#N,4.7436,71.75,-0.2459,0.0219,0.2678,0.154198,30.694,-343.980123,-343.971771,-343.970826,-344.012817,8
10404,CCC1(CCO1)C#C,1.67,73.55,-0.251,0.0278,0.2789,0.151694,31.835,-347.755619,-347.746913,-347.745968,-347.789015,8
10405,CCC1(CCO1)C#N,4.1356,68.29,-0.275,0.0084,0.2834,0.141455,29.789,-363.862382,-363.854024,-363.85308,-363.895528,8
10406,CCC1(COC1)C#C,1.49,73.18,-0.2518,0.0404,0.2922,0.15206,31.605,-347.750542,-347.741927,-347.740982,-347.7836,8
10407,CCC1(COC1)C#N,2.9771,67.99,-0.2696,0.0198,0.2894,0.141898,29.474,-363.857771,-363.849517,-363.848573,-363.890665,8
10408,CNC1(CCC1)C#N,4.4304,71.95,-0.2381,0.0279,0.266,0.15418,30.769,-343.97643,-343.968067,-343.967122,-344.009141,8
10409,CNC1(CNC1)C#N,3.6191,68.71,-0.2379,0.0248,0.2626,0.143186,29.794,-360.013197,-360.005032,-360.004088,-360.045661,8
10410,CNC1(COC1)C#C,1.2387,69.95,-0.2309,0.0365,0.2674,0.140674,30.961,-363.784742,-363.776231,-363.775287,-363.817821,8
10411,CNC1(COC1)C#N,3.3517,64.87,-0.251,0.016,0.267,0.130265,28.989,-379.89125,-379.883029,-379.882085,-379.924311,8
10412,COC1(CCC1)C#C,0.9857,73.68,-0.253,0.0357,0.2888,0.151791,31.848,-347.748112,-347.739544,-347.7386,-347.780892,8
10413,COC1(CCC1)C#N,3.402,68.5,-0.2764,0.0167,0.2931,0.14148,29.843,-363.855539,-363.847287,-363.846343,-363.888209,8
10414,COC1(CNC1)C#N,2.3922,65.25,-0.2418,0.0151,0.2569,0.130158,29.052,-379.889484,-379.881316,-379.880372,-379.922175,8
10415,COC1(COC1)C#C,2.0627,66.49,-0.2543,0.0244,0.2787,0.127913,30.019,-383.66332,-383.654906,-383.653961,-383.696443,8
10416,COC1(COC1)C#N,2.6422,61.48,-0.2732,0.0039,0.2772,0.117483,28.079,-399.768652,-399.760525,-399.759581,-399.801726,8
10417,NCC1(CCN1)C#N,4.6913,68.41,-0.2406,0.0221,0.2627,0.143842,29.878,-360.024122,-360.016015,-360.015071,-360.05652,8
10418,NCC1(CCO1)C#N,5.2148,64.95,-0.2492,0.0103,0.2595,0.130692,29.256,-379.902722,-379.894482,-379.893538,-379.9358,8
10419,C#CC1(CCC1)CO,1.3421,73.77,-0.2563,0.0415,0.2977,0.152804,31.839,-347.756668,-347.74826,-347.747316,-347.789233,8
10420,C1CC(C1)(CO)C#N,3.2782,68.32,-0.2817,0.0236,0.3053,0.142449,29.841,-363.864689,-363.856547,-363.855602,-363.89727800000003,8
10421,OCC1(CCN1)C#N,3.7924,64.82,-0.2473,0.0137,0.261,0.131134,29.043,-379.90329,-379.89533,-379.894385,-379.935679,8
10422,OCC1(CCO1)C#C,2.6069,66.54,-0.2551,0.0187,0.2738,0.128783,30.062,-383.67698,-383.668752,-383.667808,-383.709851,8
10423,OCC1(CCO1)C#N,5.0898,61.31,-0.2772,-0.0009,0.2763,0.118521,28.031,-399.7825,-399.774611,-399.773667,-399.815192,8
10424,C1C(CN1)(CO)C#N,2.6221,64.9,-0.2473,0.0187,0.2661,0.13138,28.903,-379.90159,-379.893621,-379.892677,-379.933999,8
10425,C#CC1(COC1)CO,2.1296,66.29,-0.2552,0.0296,0.2848,0.128943,30.009,-383.673455,-383.665218,-383.664274,-383.706189,8
10426,C1C(CO1)(CO)C#N,1.8622,61.12,-0.2727,0.0103,0.283,0.118587,28.027,-399.779437,-399.771498,-399.770553,-399.812087,8
10427,CCC1(CCC1)C=O,2.6148,75.0,-0.2451,-0.0194,0.2256,0.175885,32.169,-349.009667,-349.000839,-348.999895,-349.043476,8
10428,CCC1(CCO1)C=O,2.6098,67.88,-0.2437,-0.0327,0.211,0.15168,30.731,-384.935327,-384.926616,-384.925672,-384.969066,8
10429,CCC1(COC1)C=O,3.1255,67.85,-0.2544,-0.0302,0.2241,0.151933,30.381,-384.928127,-384.91945,-384.918506,-384.962,8
10430,CNC1(COC1)C=O,0.7371,64.47,-0.2304,-0.034,0.1964,0.14097,29.687,-400.964847,-400.956425,-400.955481,-400.99799,8
10431,COC1(CCC1)C=O,1.7201,68.2,-0.241,-0.0297,0.2113,0.151782,30.699,-384.927962,-384.91946,-384.918516,-384.960942,8
10432,COC1(COC1)C=O,2.6889,61.18,-0.2516,-0.0423,0.2094,0.127901,28.892,-420.84146,-420.833104,-420.83216,-420.874743,8
10433,C1CC(C1)(CO)C=O,2.9705,68.17,-0.2555,-0.0357,0.2198,0.153237,30.207,-384.937283,-384.929103,-384.928159,-384.969938,8
10434,OCC1(CCO1)C=O,2.7551,60.51,-0.243,-0.033,0.21,0.128413,29.344,-420.854157,-420.845722,-420.844778,-420.887715,8
10435,C1C(CO1)(CO)C=O,1.5957,60.8,-0.2632,-0.0478,0.2154,0.129366,28.407,-420.853038,-420.84497,-420.844026,-420.886211,8
10436,C#CC1(CC1)CC#N,4.076,71.16,-0.259,0.0243,0.2833,0.117444,29.655,-325.494485,-325.486399,-325.485455,-325.527167,8
10437,C#CC1(CC#N)CN1,4.6412,67.81,-0.2587,0.0157,0.2745,0.106177,28.699,-341.534712,-341.526773,-341.525828,-341.567328,8
10438,C#CC1(CC#N)CO1,4.7991,63.94,-0.2804,0.0033,0.2837,0.093193,27.958,-361.412404,-361.404557,-361.403613,-361.445031,8
10439,C#CCC1(CC1)C#C,0.9427,76.01,-0.2452,0.0429,0.2881,0.127669,31.796,-309.386451,-309.377986,-309.377042,-309.419297,8
10440,C#CCC1(CC1)C#N,4.1087,70.79,-0.2746,0.0259,0.3005,0.117536,29.554,-325.494011,-325.485925,-325.484981,-325.526723,8
10441,C#CCC1(CN1)C#C,1.8017,72.49,-0.2498,0.0314,0.2812,0.116359,30.759,-325.423536,-325.415248,-325.414303,-325.456366,8
10442,C#CCC1(CN1)C#N,4.81,67.35,-0.2787,0.0128,0.2916,0.106112,28.623,-341.529504,-341.521574,-341.52063,-341.562185,8
10443,C#CCC1(CO1)C#C,1.9035,68.69,-0.2626,0.0194,0.282,0.103447,30.076,-345.305657,-345.297435,-345.29649,-345.338436,8
10444,C#CCC1(CO1)C#N,3.7904,63.76,-0.2796,-0.0027,0.277,0.09314,27.989,-361.409611,-361.401738,-361.400794,-361.442234,8
10445,C1CC1(CC#N)C#N,5.8236,65.95,-0.3073,0.0062,0.3135,0.107224,27.513,-341.599582,-341.591855,-341.590911,-341.632133,8
10446,N#CCC1(CN1)C#N,6.2562,62.57,-0.2952,-0.0068,0.2884,0.095674,26.657,-357.633729,-357.626136,-357.625192,-357.66628,8
10447,N#CCC1(CO1)C#N,6.0991,59.01,-0.3214,-0.0204,0.301,0.082794,25.966,-377.513529,-377.506013,-377.505069,-377.546006,8
10448,C#CCC1(CC1)C=O,2.5204,70.75,-0.2504,-0.0257,0.2247,0.127812,30.47,-346.569588,-346.561159,-346.560215,-346.602859,8
10449,O=CC1(CC#C)CN1,2.1026,67.48,-0.259,-0.0393,0.2197,0.116832,29.363,-362.610607,-362.602431,-362.601487,-362.643563,8
10450,O=CC1(CC#C)CO1,2.4297,63.67,-0.2591,-0.0411,0.218,0.10367,28.851,-382.487618,-382.479497,-382.478553,-382.520548,8
10451,C1CC1(CC#N)C=O,4.0655,65.83,-0.2668,-0.0407,0.2262,0.117538,28.387,-362.676483,-362.668426,-362.667482,-362.709606,8
10452,O=CC1(CC#N)CN1,4.5515,62.57,-0.2799,-0.0549,0.225,0.106484,27.317,-378.717083,-378.709254,-378.70831,-378.749955,8
10453,O=CC1(CC#N)CO1,5.5865,58.89,-0.2785,-0.0566,0.2219,0.093419,26.767,-398.594039,-398.586287,-398.585343,-398.626845,8
10454,N=COC1(CC1)C#C,3.2869,70.04,-0.2549,0.0164,0.2713,0.116412,29.779,-362.604036,-362.595819,-362.594875,-362.637056,8
10455,N=COC1(CC1)C#N,3.6268,64.88,-0.2832,-0.0029,0.2803,0.105998,27.737,-378.708452,-378.700557,-378.699613,-378.74141,8
10456,C#CC1(CC1)CC=O,2.5193,71.49,-0.241,-0.0222,0.2188,0.127552,30.651,-346.56537,-346.556871,-346.555927,-346.598998,8
10457,C1CC1(CC=O)C#N,3.4615,66.19,-0.2611,-0.0365,0.2247,0.11738,28.462,-362.672022,-362.663888,-362.662944,-362.705563,8
10458,O=CCC1(CN1)C#C,2.5512,67.92,-0.2468,-0.0299,0.2169,0.11626,29.627,-362.602408,-362.594093,-362.593149,-362.636,8
10459,O=CCC1(CN1)C#N,3.9358,62.71,-0.2681,-0.0451,0.223,0.105924,27.565,-378.707448,-378.699456,-378.698512,-378.741081,8
10460,O=CCC1(CO1)C#C,2.7994,64.1,-0.2538,-0.0308,0.223,0.103312,28.959,-382.484812,-382.476555,-382.475611,-382.518325,8
10461,O=CCC1(CO1)C#N,4.5511,59.13,-0.27,-0.0477,0.2223,0.092859,26.99,-398.58729,-398.579341,-398.578397,-398.620763,8
10462,C#CC1(CC1)NC=O,3.3367,68.5,-0.25,0.0176,0.2676,0.117226,29.754,-362.634424,-362.626286,-362.625342,-362.667352,8
10463,C1CC1(C#N)NC=O,4.9096,63.18,-0.2693,-0.0003,0.2689,0.106993,27.617,-378.740657,-378.732893,-378.731949,-378.773352,8
10464,C#CC1(CC1)OC=O,3.9264,65.18,-0.2629,-0.0016,0.2613,0.104153,28.785,-382.506584,-382.498553,-382.497609,-382.53937,8
10465,C1CC1(C#N)OC=O,4.3577,60.12,-0.2947,-0.0213,0.2735,0.09376,26.749,-398.609776,-398.602091,-398.601147,-398.642391,8
10466,N=COC1(CC1)C=O,4.4093,65.27,-0.2566,-0.0352,0.2214,0.116861,28.411,-399.786606,-399.778645,-399.777701,-399.819296,8
10467,C1CC1(CC=O)C=O,3.415,66.2,-0.2478,-0.03,0.2178,0.128021,29.204,-383.74923,-383.740883,-383.739939,-383.783106,8
10468,O=CCC1(CN1)C=O,2.8188,62.28,-0.2561,-0.0413,0.2148,0.116699,28.275,-399.786953,-399.778704,-399.77776,-399.82109,8
10469,O=CCC1(CO1)C=O,3.6035,59.16,-0.258,-0.0531,0.2049,0.103499,27.766,-419.666606,-419.65843,-419.657485,-419.700369,8
10470,C1CC1(C=O)NC=O,1.5855,64.03,-0.2502,-0.0361,0.2141,0.118111,28.026,-399.82278,-399.815083,-399.814139,-399.854909,8
10471,C1CC1(C=O)OC=O,5.4492,60.5,-0.2721,-0.0424,0.2297,0.104618,27.41,-419.689374,-419.681608,-419.680663,-419.721819,8
10472,CC#CC1(CC1)C#C,0.9147,81.26,-0.227,0.0351,0.2621,0.127562,32.09,-309.397361,-309.388319,-309.387375,-309.432264,8
10473,CC#CC1(CC1)C#N,4.4186,75.87,-0.2502,0.0149,0.2652,0.117383,29.883,-325.505,-325.496337,-325.495393,-325.539897,8
10474,CC#CC1(CN1)C#C,2.2474,77.91,-0.2332,0.0182,0.2513,0.116267,31.09,-325.434915,-325.426038,-325.425093,-325.469848,8
10475,CC#CC1(CN1)C#N,5.4312,72.58,-0.2557,-0.0027,0.2529,0.106014,28.968,-341.54089,-341.532396,-341.531452,-341.57531,8
10476,CC#CC1(CO1)C#C,2.0675,74.06,-0.2511,0.0018,0.2529,0.103316,30.347,-345.314455,-345.305682,-345.304738,-345.349207,8
10477,CC#CC1(CO1)C#N,4.4489,68.89,-0.2727,-0.0204,0.2522,0.092997,28.258,-361.418538,-361.41012,-361.409176,-361.4533,8
10478,CC#CC1(CC1)C=O,2.9993,75.99,-0.2393,-0.0165,0.2229,0.127934,30.609,-346.581145,-346.572288,-346.571344,-346.615834,8
10479,CC#CC1(CN1)C=O,3.3294,72.21,-0.2411,-0.0253,0.2159,0.116569,29.771,-362.619183,-362.610423,-362.609478,-362.653927,8
10480,CC#CC1(CO1)C=O,2.429,68.49,-0.2541,-0.0397,0.2144,0.103589,29.037,-382.497115,-382.488459,-382.487515,-382.531873,8
10481,CCC1(CC1)CC#C,0.5547,80.07,-0.2593,0.0528,0.3121,0.175129,34.286,-311.829731,-311.820601,-311.819657,-311.863459,8
10482,CCC1(CC#C)CO1,1.274,72.66,-0.2586,0.0467,0.3053,0.151168,32.587,-347.755653,-347.746744,-347.7458,-347.789565,8
10483,CCC1(CC1)CC#N,3.8915,75.05,-0.2893,0.0332,0.3224,0.164975,32.142,-327.93876,-327.930016,-327.929071,-327.972294,8
10484,CCC1(CC#N)CN1,4.6978,71.52,-0.2591,0.033,0.2921,0.153641,31.267,-343.978285,-343.96962,-343.968675,-344.012116,8
10485,CCC1(CC#N)CO1,4.6589,68.07,-0.2822,0.0274,0.3096,0.140866,30.546,-363.862212,-363.85369,-363.852746,-363.895637,8
10486,COC1(CC1)CC#C,1.4028,73.43,-0.2474,0.0512,0.2986,0.150864,32.823,-347.742865,-347.733918,-347.732974,-347.776551,8
10487,COC1(CC1)CC#N,4.6498,68.55,-0.2678,0.031,0.2989,0.140672,30.705,-363.85145,-363.842883,-363.841939,-363.884917,8
10488,C#CCC1(CC1)CO,1.1311,73.28,-0.2571,0.0543,0.3114,0.151582,33.088,-347.751842,-347.742862,-347.741918,-347.785457,8
10489,OCC1(CC#C)CN1,1.735,69.79,-0.2484,0.0373,0.2857,0.140947,31.599,-363.794911,-363.786394,-363.785449,-363.827933,8
10490,OCC1(CC#C)CO1,1.7079,65.77,-0.2589,0.0426,0.3015,0.128165,30.891,-383.678718,-383.670313,-383.669369,-383.711748,8
10491,C1CC1(CC#N)CO,3.3331,68.28,-0.2789,0.035,0.3139,0.141463,30.903,-363.861286,-363.852718,-363.851774,-363.894692,8
10492,OCC1(CC#N)CN1,4.252,64.67,-0.2646,0.0191,0.2838,0.13059,29.593,-379.90271,-379.894518,-379.893574,-379.935609,8
10493,OCC1(CC#N)CO1,4.0261,60.96,-0.2796,0.0215,0.3012,0.117792,28.884,-399.785742,-399.777664,-399.77672,-399.818677,8
10494,CC#CC1(CC1)CO,1.8313,77.87,-0.236,0.0483,0.2843,0.151923,32.993,-347.765835,-347.756437,-347.755492,-347.801129,8
10495,CC#CC1(CO)CN1,2.4142,74.19,-0.2337,0.0398,0.2735,0.140963,31.87,-363.806646,-363.797465,-363.796521,-363.841831,8
10496,CC#CC1(CO)CO1,1.8461,70.35,-0.2486,0.0279,0.2765,0.127772,31.294,-383.685823,-383.676654,-383.67571,-383.721452,8
10497,CCC1(CC1)C#CC,0.1301,84.82,-0.2252,0.0619,0.287,0.175031,34.531,-311.84343,-311.833679,-311.832735,-311.879268,8
10498,CCC1(CN1)C#CC,1.4876,81.18,-0.2313,0.0508,0.2821,0.163803,33.523,-327.881733,-327.872157,-327.871213,-327.918084,8
10499,CCC1(CO1)C#CC,1.962,77.34,-0.2445,0.0346,0.2792,0.150903,32.859,-347.765611,-347.756091,-347.755147,-347.801551,8
10500,CC#CC1(CC1)OC,1.3638,78.02,-0.2286,0.0455,0.2741,0.150967,32.926,-347.75562,-347.746178,-347.745234,-347.790921,8
10501,CCC1(CC1)NC=O,3.4151,72.0,-0.2462,0.0295,0.2757,0.16459,32.405,-365.081096,-365.072207,-365.071263,-365.114769,8
10502,CCC1(CC1)OC=O,3.9867,68.77,-0.2711,0.0052,0.2762,0.151737,31.359,-384.954121,-384.945445,-384.944501,-384.987487,8
10503,CCC1(CC1)CC=O,2.6402,75.16,-0.2448,-0.0205,0.2242,0.17499,33.097,-349.007403,-348.998211,-348.997267,-349.042286,8
10504,CCC1(CC=O)CN1,3.326,71.83,-0.2371,-0.0185,0.2185,0.163796,32.204,-365.048479,-365.039428,-365.038484,-365.083228,8
10505,CCC1(CC=O)CO1,2.7096,68.31,-0.248,-0.025,0.223,0.150901,31.532,-384.932176,-384.923237,-384.922292,-384.9665,8
10506,COC1(CC1)CC=O,2.8337,68.43,-0.2444,-0.0193,0.2251,0.150843,31.641,-384.922455,-384.913525,-384.912581,-384.956686,8
10507,C1CC1(CO)NC=O,2.8727,64.88,-0.2513,0.0215,0.2727,0.141196,31.143,-401.002402,-400.993688,-400.992744,-401.036084,8
10508,OCC1(CC1)OC=N,2.3162,66.71,-0.2566,0.0218,0.2784,0.140749,30.956,-400.972753,-400.9642,-400.963256,-401.006087,8
10509,C1CC1(CO)OC=O,3.4346,61.9,-0.2693,0.0054,0.2747,0.128337,30.124,-420.875613,-420.867143,-420.866198,-420.908865,8
10510,C1CC1(CC=O)CO,3.075,68.3,-0.2541,-0.0416,0.2125,0.152703,31.009,-384.931027,-384.922594,-384.921649,-384.963986,8
10511,OCC1(CC=O)CN1,3.4742,64.66,-0.2493,-0.0379,0.2113,0.141407,29.807,-400.977205,-400.969042,-400.968098,-401.009977,8
10512,OCC1(CC=O)CO1,2.425,61.24,-0.2572,-0.0322,0.225,0.127925,29.797,-420.85682,-420.848377,-420.847432,-420.890545,8
10513,CCC1(CC1)CCO,1.3994,78.05,-0.2608,0.079,0.3398,0.199128,35.561,-350.192332,-350.18265,-350.181706,-350.227012,8
10514,CCC1(CCO)CO1,1.3562,70.67,-0.2564,0.075,0.3314,0.175248,33.947,-386.118097,-386.108647,-386.107702,-386.152688,8
10515,CCC1(CC1)COC,0.8957,79.12,-0.251,0.08,0.3309,0.198674,35.061,-350.186755,-350.177048,-350.176104,-350.221669,8
10516,CCC1(COC)CN1,0.8431,75.4,-0.2406,0.0747,0.3153,0.18746,34.157,-366.228342,-366.218759,-366.217815,-366.263308,8
10517,CCC1(COC)CO1,1.4777,71.72,-0.2597,0.075,0.3347,0.174643,33.455,-386.111341,-386.101813,-386.100869,-386.146435,8
10518,CCCC1(CC1)CC,0.1475,85.29,-0.2609,0.0808,0.3417,0.222491,36.843,-314.272354,-314.26245,-314.261505,-314.307241,8
10519,CCCC1(CC)CO1,1.6443,78.3,-0.258,0.0905,0.3485,0.198583,35.221,-350.198407,-350.188704,-350.18776,-350.233224,8
10520,CCCC1(CC1)OC,0.9995,78.54,-0.2448,0.083,0.3277,0.198292,35.397,-350.188404,-350.178704,-350.17776,-350.223009,8
10521,CCCC1(CC1)CO,1.3423,78.56,-0.2601,0.0728,0.3328,0.19897,35.613,-350.193938,-350.184169,-350.183225,-350.228944,8
10522,CCCC1(CO)CN1,2.189,74.53,-0.2459,0.0658,0.3117,0.188419,34.173,-366.239046,-366.229719,-366.228775,-366.273319,8
10523,CCCC1(CO)CO1,1.8784,70.99,-0.2608,0.0864,0.3473,0.175679,33.405,-386.123493,-386.11431,-386.113365,-386.1577,8
10524,CCC1(CC1)OCC,0.9905,78.75,-0.244,0.0847,0.3287,0.198131,35.519,-350.19366,-350.183948,-350.183003,-350.228349,8
10525,CCOC1(CC1)CO,2.162,71.63,-0.251,0.079,0.3299,0.175052,33.941,-386.115832,-386.106478,-386.105533,-386.150408,8
10526,COC1(CC1)CCO,0.4191,71.27,-0.2472,0.0809,0.3281,0.174941,34.117,-386.10854,-386.099068,-386.098123,-386.142947,8
10527,COCC1(CC1)OC,1.5924,72.32,-0.2489,0.0862,0.3351,0.174397,33.701,-386.09989,-386.090329,-386.089385,-386.134565,8
10528,COCC1(CC1)CO,2.9135,72.16,-0.2476,0.0736,0.3213,0.175926,33.278,-386.112462,-386.103292,-386.102348,-386.146406,8
10529,COCC1(CO)CN1,3.2457,68.55,-0.2429,0.0669,0.3098,0.16433,32.754,-402.150864,-402.141624,-402.14068,-402.185035,8
10530,COCC1(CO)CO1,2.3821,64.62,-0.255,0.0667,0.3217,0.151807,31.759,-422.032815,-422.023858,-422.022914,-422.066643,8
10531,C1CC1(CCO)CO,2.6529,71.32,-0.2588,0.0706,0.3294,0.175534,34.346,-386.113631,-386.104061,-386.103117,-386.148595,8
10532,OCCC1(CO)CN1,2.1791,67.2,-0.2482,0.0634,0.3116,0.165155,32.906,-402.159601,-402.150527,-402.149583,-402.19363,8
10533,OCCC1(CO)CO1,1.2231,63.48,-0.2565,0.0747,0.3312,0.152099,32.363,-422.041135,-422.032006,-422.031062,-422.075757,8
10534,CCCC1(CC1)C#C,0.6675,81.58,-0.2395,0.0563,0.2958,0.175123,34.387,-311.832508,-311.823292,-311.822347,-311.866293,8
10535,CCCC1(CC1)C#N,4.0521,76.21,-0.2828,0.0373,0.3201,0.165062,32.145,-327.94124,-327.932412,-327.931467,-327.974852,8
10536,CCCC1(CN1)C#C,1.843,77.93,-0.243,0.0438,0.2869,0.163851,33.373,-327.870232,-327.861194,-327.86025,-327.903925,8
10537,CCCC1(CN1)C#N,4.8491,72.67,-0.2719,0.0234,0.2953,0.153624,31.266,-343.977421,-343.968737,-343.967793,-344.010951,8
10538,CCCC1(CO1)C#C,1.6257,74.28,-0.2602,0.026,0.2862,0.150988,32.665,-347.753387,-347.744404,-347.74346,-347.787172,8
10539,CCCC1(CO1)C#N,3.7526,69.19,-0.2978,0.0042,0.3019,0.140692,30.605,-363.858638,-363.850001,-363.849056,-363.892261,8
10540,CCNC1(CC1)C#N,4.6583,73.24,-0.2361,0.0311,0.2672,0.153206,31.834,-343.975549,-343.966781,-343.965837,-344.009155,8
10541,CCOC1(CC1)C#C,0.9375,75.15,-0.2408,0.0392,0.28,0.150801,32.896,-347.749315,-347.740362,-347.739418,-347.782986,8
10542,CCOC1(CC1)C#N,3.6218,69.93,-0.2727,0.0195,0.2922,0.140507,30.824,-363.856257,-363.847642,-363.846697,-363.88979,8
10543,CNCC1(CN1)C#N,5.5795,70.05,-0.239,0.0246,0.2636,0.142361,30.471,-360.010719,-360.002139,-360.001194,-360.044192,8
10544,CNCC1(CO1)C#N,4.4579,66.5,-0.2386,0.0053,0.2439,0.129582,29.734,-379.892462,-379.883959,-379.883015,-379.925973,8
10545,COCC1(CC1)C#C,1.4102,75.31,-0.2411,0.0547,0.2959,0.151244,32.588,-347.74367,-347.734666,-347.733722,-347.777447,8
10546,COCC1(CC1)C#N,4.6332,70.02,-0.2689,0.0352,0.3041,0.141159,30.366,-363.852077,-363.843452,-363.842508,-363.885712,8
10547,COCC1(CN1)C#C,1.3514,70.81,-0.2464,0.0331,0.2795,0.140324,31.498,-363.780422,-363.771663,-363.770719,-363.814146,8
10548,COCC1(CN1)C#N,3.7373,65.64,-0.2763,0.012,0.2883,0.130028,29.394,-379.887173,-379.878753,-379.877809,-379.920812,8
10549,COCC1(CO1)C#C,2.5237,68.0,-0.2591,0.0253,0.2845,0.12704,30.869,-383.662026,-383.653271,-383.652327,-383.695707,8
10550,COCC1(CO1)C#N,4.7325,62.94,-0.2764,0.003,0.2794,0.116718,28.841,-399.766916,-399.758494,-399.75755,-399.800449,8
10551,C#CC1(CC1)CCO,1.1132,74.26,-0.242,0.0527,0.2947,0.151696,33.131,-347.75242,-347.743397,-347.742453,-347.786101,8
10552,C1CC1(CCO)C#N,3.3674,68.95,-0.2745,0.0335,0.308,0.141571,30.909,-363.86086,-363.852212,-363.851268,-363.8944,8
10553,OCCC1(CN1)C#C,2.023,70.65,-0.239,0.046,0.2849,0.140577,32.038,-363.792448,-363.783694,-363.78275,-363.825813,8
10554,OCCC1(CN1)C#N,4.3321,65.4,-0.2657,0.0257,0.2913,0.130357,29.886,-379.900085,-379.891723,-379.890778,-379.933258,8
10555,OCCC1(CO1)C#C,0.9878,67.0,-0.2619,0.0223,0.2842,0.12751,31.427,-383.673051,-383.664249,-383.663305,-383.706768,8
10556,OCCC1(CO1)C#N,2.6959,61.96,-0.2792,0.0001,0.2792,0.117167,29.374,-399.777901,-399.769441,-399.768497,-399.811468,8
10557,CCCC1(CC1)C=O,2.8019,76.36,-0.2479,-0.0149,0.233,0.17547,32.983,-349.015714,-349.006649,-349.005705,-349.049607,8
10558,CCCC1(CN1)C=O,2.8792,72.47,-0.247,-0.0236,0.2234,0.164154,32.133,-365.053996,-365.045054,-365.04411,-365.08784,8
10559,CCCC1(CO1)C=O,2.0923,69.07,-0.2576,-0.037,0.2206,0.151271,31.411,-384.93536,-384.926488,-384.925544,-384.969281,8
10560,CCOC1(CC1)C=O,2.7702,70.17,-0.241,-0.0202,0.2208,0.151074,31.607,-384.9317,-384.922881,-384.921937,-384.965602,8
10561,COCC1(CC1)C=O,3.4653,69.89,-0.2468,-0.0198,0.2271,0.151509,31.223,-384.927489,-384.918543,-384.917599,-384.961585,8
10562,COCC1(CN1)C=O,1.9036,65.31,-0.2499,-0.029,0.2209,0.140673,30.168,-400.964746,-400.956103,-400.955159,-400.998602,8
10563,COCC1(CO1)C=O,2.681,62.77,-0.2572,-0.0357,0.2215,0.127175,29.69,-420.844043,-420.835345,-420.8344,-420.87797,8
10564,C1CC1(CCO)C=O,2.547,68.94,-0.2532,-0.0204,0.2328,0.152266,31.663,-384.936392,-384.927601,-384.926657,-384.970026,8
10565,OCCC1(CN1)C=O,2.3393,65.12,-0.252,-0.0293,0.2228,0.140904,30.824,-400.974296,-400.965624,-400.96468,-401.007902,8
10566,OCCC1(CO1)C=O,1.4568,61.85,-0.2602,-0.0403,0.2199,0.127758,30.194,-420.85488,-420.846172,-420.845228,-420.888773,8
10567,CC1CC1(C#C)C#C,1.1487,78.35,-0.2349,0.0298,0.2647,0.127118,32.653,-309.389892,-309.381211,-309.380267,-309.422473,8
10568,CC1CC1(C#C)C#N,4.3526,72.83,-0.2629,0.009,0.2719,0.116998,30.394,-325.49688,-325.488595,-325.487651,-325.529284,8
10569,CC1CC1(C#N)C#N,5.0115,67.59,-0.302,-0.0133,0.2887,0.106717,28.285,-341.600674,-341.592758,-341.591814,-341.63289,8
10570,CC1NC1(C#C)C#C,1.4307,75.12,-0.2409,0.0125,0.2534,0.115668,31.733,-325.429947,-325.421416,-325.420471,-325.46247,8
10571,CC1NC1(C#C)C#N,3.2046,69.72,-0.269,-0.0095,0.2595,0.105423,29.547,-341.534879,-341.526726,-341.525782,-341.567232,8
10572,CC1NC1(C#N)C#N,4.5355,64.51,-0.2992,-0.0324,0.2667,0.095021,27.531,-357.636796,-357.628988,-357.628044,-357.668971,8
10573,CC1OC1(C#C)C#C,1.7928,71.2,-0.2599,-0.004,0.2559,0.102762,30.975,-345.310787,-345.302355,-345.301411,-345.34327,8
10574,CC1OC1(C#C)C#N,4.2483,65.81,-0.2866,-0.0265,0.2602,0.09246,28.849,-361.414248,-361.406175,-361.405231,-361.446579,8
10575,CC1OC1(C#N)C#N,4.3323,60.71,-0.3282,-0.051,0.2772,0.081981,26.893,-377.513968,-377.506224,-377.50528,-377.546134,8
10576,CN1CC1(C#C)C#C,1.2761,75.36,-0.2348,0.0126,0.2475,0.115236,31.613,-325.417913,-325.409429,-325.408485,-325.450306,8
10577,CN1CC1(C#C)C#N,4.8411,69.79,-0.258,-0.0085,0.2494,0.105016,29.443,-341.523379,-341.51526,-341.514316,-341.555621,8
10578,CN1CC1(C#N)C#N,4.5939,64.63,-0.2862,-0.0318,0.2544,0.094628,27.423,-357.625179,-357.617403,-357.616458,-357.657255,8
10579,NC1CC1(C#C)C#N,4.1654,70.37,-0.2412,0.0073,0.2485,0.106054,30.108,-341.541597,-341.53342,-341.532476,-341.57388,8
10580,NC1CC1(C#N)C#N,4.2437,65.41,-0.2636,-0.0137,0.2499,0.095717,28.075,-357.645868,-357.638057,-357.637113,-357.677969,8
10581,OC1CC1(C#C)C#C,0.917,71.16,-0.2403,0.0184,0.2587,0.103276,31.428,-345.311715,-345.303279,-345.302335,-345.344117,8
10582,OC1CC1(C#C)C#N,3.7737,65.85,-0.2683,-0.0026,0.2657,0.09314,29.189,-361.417376,-361.409353,-361.408409,-361.449553,8
10583,OC1CC1(C#N)C#N,4.2004,60.87,-0.2919,-0.0158,0.2761,0.083065,26.96,-377.521268,-377.5137,-377.512756,-377.553181,8
10584,CC1CC1(C=O)C#C,2.1291,73.1,-0.2505,-0.0314,0.2191,0.127484,31.313,-346.574479,-346.565961,-346.565017,-346.607032,8
10585,CC1CC1(C=O)C#N,2.886,67.62,-0.2766,-0.0508,0.2258,0.117332,29.116,-362.680634,-362.672508,-362.671564,-362.712981,8
10586,CC1NC1(C=O)C#C,3.2244,69.47,-0.2488,-0.0317,0.2172,0.115997,30.454,-362.611113,-362.602655,-362.601711,-362.643961,8
10587,CC1NC1(C=O)C#N,4.9202,64.14,-0.275,-0.052,0.223,0.105644,28.397,-378.715376,-378.707267,-378.706322,-378.748049,8
10588,CC1OC1(C=O)C#C,3.0283,65.87,-0.2624,-0.0503,0.212,0.102982,29.727,-382.490509,-382.482192,-382.481247,-382.523055,8
10589,CC1OC1(C=O)C#N,3.0803,60.58,-0.2875,-0.072,0.2155,0.09263,27.696,-398.593002,-398.585043,-398.584099,-398.62534,8
10590,CN1CC1(C=O)C#C,1.0252,70.28,-0.2431,-0.0467,0.1964,0.115595,30.313,-362.599828,-362.591497,-362.590553,-362.632218,8
10591,CN1CC1(C=O)C#N,2.8878,64.74,-0.2649,-0.0667,0.1982,0.105326,28.233,-378.704463,-378.696489,-378.695544,-378.736671,8
10592,OC1CC1(C=O)C#C,2.2258,66.48,-0.2413,-0.0414,0.1999,0.104364,29.42,-382.501034,-382.493208,-382.492264,-382.532788,8
10593,OC1CC1(C=O)C#N,2.3131,61.21,-0.272,-0.0602,0.2117,0.094176,27.251,-398.606268,-398.598823,-398.597879,-398.637828,8
10594,CC1CC1(C=O)C=O,0.7415,67.5,-0.2539,-0.0451,0.2089,0.127904,29.864,-383.756382,-383.748054,-383.74711,-383.788923,8
10595,CC1NC1(C=O)C=O,2.3436,63.88,-0.257,-0.0492,0.2078,0.116626,28.931,-399.796689,-399.78844,-399.787495,-399.829475,8
10596,CC1OC1(C=O)C=O,2.7999,60.3,-0.2573,-0.0617,0.1956,0.103321,28.44,-419.671171,-419.663,-419.662056,-419.703795,8
10597,CN1CC1(C=O)C=O,2.4099,64.04,-0.244,-0.0512,0.1929,0.116019,28.999,-399.781971,-399.773747,-399.772803,-399.81458,8
10598,OC1CC1(C=O)C=O,0.8454,61.81,-0.2606,-0.0483,0.2123,0.104686,28.041,-419.684298,-419.676626,-419.675682,-419.716057,8
10599,CC1CC1(CO)CO,2.4837,71.27,-0.2513,0.0633,0.3146,0.17637,34.056,-386.122242,-386.113119,-386.112175,-386.15556,8
10600,CC1NC1(CO)CO,2.3215,67.71,-0.2513,0.0675,0.3188,0.165289,32.928,-402.168594,-402.159669,-402.158725,-402.20197,8
10601,CC1OC1(CO)CO,2.7968,63.88,-0.259,0.0645,0.3235,0.152211,32.44,-422.049895,-422.041027,-422.040083,-422.083295,8
10602,CCC1(CC)CC1C,0.0976,85.31,-0.2549,0.0823,0.3373,0.222131,37.552,-314.272914,-314.262845,-314.261901,-314.307468,8
10603,CCC1(CC)CC1O,1.2794,78.1,-0.249,0.0777,0.3267,0.198468,36.37,-350.196618,-350.186825,-350.185881,-350.230935,8
10604,CCC1(CN1C)CC,1.1328,82.56,-0.2186,0.0873,0.3059,0.20997,36.778,-330.306151,-330.296062,-330.295118,-330.34136,8
10605,CCC1(CC)OC1C,1.7363,78.09,-0.2528,0.0786,0.3314,0.197761,36.184,-350.204628,-350.194647,-350.193703,-350.23965,8
10606,CCC1(CC1C)OC,1.1649,78.52,-0.2396,0.0846,0.3242,0.197852,36.13,-350.189914,-350.180023,-350.179079,-350.224199,8
10607,CCC1(CC1O)OC,0.9909,71.42,-0.2418,0.0796,0.3214,0.174331,34.843,-386.11246,-386.102907,-386.101963,-386.146413,8
10608,CCC1(CO)CC1C,1.3093,78.41,-0.2577,0.0723,0.33,0.198641,36.314,-350.194611,-350.184729,-350.183784,-350.229027,8
10609,CCC1(CO)CC1O,1.6266,71.33,-0.2499,0.0693,0.3192,0.175083,35.062,-386.117566,-386.107997,-386.107053,-386.151623,8
10610,CCC1(CO)CN1C,1.9857,75.04,-0.2292,0.0824,0.3116,0.187387,34.928,-366.231104,-366.221568,-366.220624,-366.265274,8
10611,CCC1(CO)NC1C,1.4647,75.01,-0.2406,0.0625,0.3031,0.187623,35.28,-366.239701,-366.230083,-366.229139,-366.273828,8
10612,CCC1(CO)OC1C,2.0534,70.83,-0.2549,0.0802,0.3351,0.174833,34.516,-386.127997,-386.118463,-386.117519,-386.162224,8
10613,CN1CC1(CO)CO,2.0232,67.59,-0.2351,0.0667,0.3018,0.164772,32.873,-402.157219,-402.148321,-402.147377,-402.190463,8
10614,COC1(CO)CC1C,1.4047,72.1,-0.2406,0.0702,0.3108,0.174449,34.861,-386.111123,-386.101426,-386.100482,-386.145242,8
10615,COC1(CO)CC1O,1.3101,63.75,-0.2349,0.0613,0.2963,0.151367,33.222,-422.032788,-422.023641,-422.022697,-422.066369,8
10616,OCC1(CO)CC1O,3.3604,64.44,-0.2454,0.0565,0.3019,0.152419,33.113,-422.043078,-422.034108,-422.033163,-422.076302,8
10617,CC1CC1(CO)C#C,1.5688,75.06,-0.2473,0.044,0.2913,0.151609,33.547,-347.755729,-347.746666,-347.745722,-347.78907,8
10618,CC1CC1(CO)C#N,3.5787,69.53,-0.2795,0.0261,0.3056,0.14128,31.487,-363.863542,-363.854782,-363.853837,-363.896887,8
10619,CC1NC1(CN)C#N,4.2303,69.98,-0.2469,0.0223,0.2691,0.142447,31.553,-360.025634,-360.016816,-360.015872,-360.059008,8
10620,CC1NC1(CO)C#C,2.4392,71.8,-0.2473,0.0253,0.2726,0.140745,32.21,-363.802661,-363.794063,-363.793119,-363.835273,8
10621,CC1NC1(CO)C#N,4.2482,66.28,-0.2722,0.0125,0.2848,0.130009,30.492,-379.905132,-379.896561,-379.895617,-379.938517,8
10622,CC1OC1(CN)C#N,5.2431,66.18,-0.2539,0.0104,0.2644,0.129325,31.003,-379.905245,-379.896476,-379.895532,-379.938607,8
10623,CC1OC1(CO)C#C,2.2301,67.71,-0.2612,0.0214,0.2826,0.127198,32.035,-383.679246,-383.67036,-383.669416,-383.712741,8
10624,CC1OC1(CO)C#N,4.8703,62.48,-0.2889,0.0006,0.2896,0.11684,29.997,-399.784137,-399.775597,-399.774652,-399.817429,8
10625,CCC1(CC1C)C#C,0.8715,82.11,-0.236,0.0574,0.2934,0.174738,35.107,-311.833738,-311.824345,-311.823401,-311.867276,8
10626,CCC1(CC1C)C#N,4.2696,76.54,-0.277,0.0389,0.3159,0.164522,32.94,-327.942953,-327.933899,-327.932955,-327.976424,8
10627,CCC1(CC1O)C#C,1.6709,74.66,-0.2401,0.0496,0.2897,0.150941,33.942,-347.756298,-347.747166,-347.746222,-347.789593,8
10628,CCC1(CC1O)C#N,4.5395,69.27,-0.2788,0.0312,0.31,0.140834,31.708,-363.864629,-363.855873,-363.854929,-363.897797,8
10629,CCC1(CN1C)C#C,1.5214,78.69,-0.2289,0.0445,0.2734,0.162675,34.193,-327.862682,-327.853478,-327.852534,-327.895947,8
10630,CCC1(CN1C)C#N,4.8034,73.15,-0.2518,0.0248,0.2766,0.152637,31.999,-343.970351,-343.961536,-343.960592,-344.003412,8
10631,CCC1(NC1C)C#C,1.0333,78.84,-0.2358,0.0393,0.2751,0.163318,34.285,-327.878212,-327.868905,-327.867961,-327.911833,8
10632,CCC1(NC1C)C#N,3.1218,73.44,-0.2667,0.0189,0.2856,0.153084,32.135,-343.985388,-343.976451,-343.975507,-344.018851,8
10633,CCC1(OC1C)C#C,1.7571,74.86,-0.2574,0.0286,0.286,0.15032,33.604,-347.759778,-347.750545,-347.749601,-347.793439,8
10634,CCC1(OC1C)C#N,4.1617,69.55,-0.2932,0.0076,0.3008,0.14003,31.529,-363.86569,-363.856796,-363.855852,-363.899251,8
10635,CN1CC1(CN)C#N,4.5923,69.79,-0.2478,0.0224,0.2702,0.141929,31.397,-360.012074,-360.003368,-360.002424,-360.045062,8
10636,CN1CC1(CO)C#C,1.1934,71.75,-0.2364,0.034,0.2704,0.13965,32.529,-363.785431,-363.776585,-363.775641,-363.818521,8
10637,CN1CC1(CO)C#N,3.8223,66.26,-0.2575,0.015,0.2724,0.129269,30.575,-379.891874,-379.883309,-379.882364,-379.924909,8
10638,CNC1(CC1C)C#N,4.9781,73.29,-0.2341,0.0318,0.2658,0.152947,32.493,-343.975026,-343.966059,-343.965115,-344.00845,8
10639,CNC1(CC1N)C#N,5.1952,70.01,-0.2252,0.0314,0.2566,0.142525,31.626,-360.022722,-360.014106,-360.013162,-360.055575,8
10640,CNC1(CC1O)C#N,3.8512,66.25,-0.2343,0.0237,0.258,0.129695,30.832,-379.89945,-379.890987,-379.890043,-379.932248,8
10641,COC1(CC1C)C#C,0.9092,75.46,-0.2387,0.0394,0.2781,0.150511,33.522,-347.747439,-347.738291,-347.737347,-347.780723,8
10642,COC1(CC1C)C#N,3.7136,70.04,-0.2712,0.0198,0.2911,0.140381,31.361,-363.854395,-363.84561,-363.844666,-363.887532,8
10643,COC1(CC1N)C#N,4.5002,66.25,-0.2424,0.0144,0.2567,0.129385,31.022,-379.894882,-379.886198,-379.885254,-379.927895,8
10644,COC1(CC1O)C#C,2.2335,67.92,-0.2416,0.0262,0.2678,0.12706,32.103,-383.669336,-383.660606,-383.659662,-383.702201,8
10645,COC1(CC1O)C#N,3.4769,62.68,-0.2681,0.0054,0.2735,0.116741,30.04,-399.774919,-399.766517,-399.765573,-399.807673,8
10646,NC1CC1(CO)C#N,4.4028,66.08,-0.2379,0.0253,0.2632,0.130744,30.924,-379.905639,-379.897244,-379.896299,-379.938207,8
10647,OCC1(CC1O)C#C,2.5112,67.72,-0.2288,0.0365,0.2653,0.128566,31.775,-383.679631,-383.671252,-383.670308,-383.712016,8
10648,OCC1(CC1O)C#N,4.1159,62.39,-0.2556,0.0179,0.2735,0.118384,29.599,-399.786804,-399.778789,-399.777845,-399.819037,8
10649,CC1CC1(CO)C=O,2.8739,69.12,-0.2477,-0.0223,0.2253,0.151668,32.345,-384.937598,-384.928552,-384.927608,-384.971268,8
10650,CC1NC1(CO)C=O,2.3588,65.85,-0.2593,-0.0376,0.2217,0.140815,31.068,-400.983545,-400.974804,-400.97386,-401.017126,8
10651,CC1OC1(CO)C=O,3.2776,61.99,-0.2539,-0.0419,0.2119,0.127247,30.825,-420.858124,-420.849254,-420.84831,-420.892018,8
10652,CCC1(CC1C)C=O,3.0526,76.74,-0.2454,-0.0133,0.2321,0.175087,33.673,-349.017036,-349.00782,-349.006876,-349.050642,8
10653,CCC1(CC1O)C=O,3.875,69.32,-0.2487,-0.0187,0.2299,0.151328,32.511,-384.937885,-384.928925,-384.927981,-384.971226,8
10654,CCC1(CN1C)C=O,3.0056,72.92,-0.2369,-0.0219,0.215,0.163274,32.799,-365.046422,-365.037415,-365.036471,-365.079665,8
10655,CCC1(NC1C)C=O,2.2389,73.28,-0.2554,-0.0328,0.2226,0.163787,32.725,-365.06151,-365.052418,-365.051474,-365.095163,8
10656,CCC1(OC1C)C=O,2.5735,69.45,-0.2528,-0.034,0.2188,0.150699,32.251,-384.941902,-384.932821,-384.931876,-384.975751,8
10657,CN1CC1(CO)C=O,2.844,65.98,-0.2445,-0.0354,0.2091,0.140172,31.032,-400.970898,-400.962272,-400.961328,-401.004018,8
10658,COC1(CC1C)C=O,2.8942,70.35,-0.24,-0.0195,0.2205,0.151006,32.109,-384.929686,-384.920727,-384.919783,-384.962959,8
10659,COC1(CC1O)C=O,2.3682,62.98,-0.2456,-0.0275,0.2181,0.127407,30.74,-420.851128,-420.842558,-420.841614,-420.884036,8
10660,OCC1(CC1O)C=O,4.1042,62.37,-0.2569,-0.0319,0.225,0.128491,30.667,-420.861518,-420.853046,-420.852102,-420.894393,8
10661,CC(=O)C1(CC1)C#C,2.011,72.07,-0.245,-0.0166,0.2285,0.12759,31.265,-346.584283,-346.575811,-346.574867,-346.617216,8
10662,CC(=O)C1(CC1)C#N,1.5905,66.8,-0.2687,-0.0348,0.2339,0.117278,29.133,-362.691388,-362.683245,-362.682301,-362.724207,8
10663,CC(=O)C1(CN1)C#C,2.2976,68.49,-0.2533,-0.0308,0.2225,0.116439,30.161,-362.622505,-362.614223,-362.613278,-362.655191,8
10664,CC(=O)C1(CN1)C#N,2.8215,63.32,-0.2826,-0.0499,0.2327,0.106091,28.083,-378.727723,-378.719775,-378.718831,-378.760274,8
10665,CC(=O)C1(CO1)C#C,1.9352,64.39,-0.254,-0.0316,0.2224,0.103124,29.727,-382.495201,-382.486843,-382.485898,-382.528233,8
10666,CC(=O)C1(CO1)C#N,5.0205,59.27,-0.2773,-0.0528,0.2244,0.092682,27.742,-398.598165,-398.590115,-398.589171,-398.631128,8
10667,NC(=N)C1(CO1)C#N,3.9864,59.94,-0.2591,-0.0249,0.2342,0.095586,27.582,-394.770138,-394.762619,-394.761675,-394.802002,8
10668,C#CC1(CC1)C(=O)N,2.7673,68.54,-0.2469,0.0245,0.2714,0.117495,30.805,-362.657487,-362.649239,-362.648294,-362.689938,8
10669,C1CC1(C#N)C(=O)N,0.7408,63.25,-0.2702,0.005,0.2752,0.107332,28.597,-378.764338,-378.756479,-378.755535,-378.796616,8
10670,NC(=O)C1(CN1)C#C,3.2291,64.92,-0.2525,0.0072,0.2598,0.106504,29.593,-378.696133,-378.688167,-378.687223,-378.728265,8
10671,NC(=O)C1(CN1)C#N,2.6196,59.73,-0.2805,-0.0133,0.2672,0.09615,27.508,-394.801263,-394.793652,-394.792708,-394.83324,8
10672,NC(=O)C1(CO1)C#C,2.3895,60.51,-0.2533,-0.0012,0.2521,0.093399,28.939,-398.569287,-398.561405,-398.56046,-398.601493,8
10673,NC(=O)C1(CO1)C#N,5.6108,55.47,-0.2762,-0.0242,0.252,0.083033,26.911,-414.672028,-414.664494,-414.66355,-414.704038,8
10674,CC(=O)C1(CC1)C=O,2.022,66.67,-0.2512,-0.0286,0.2226,0.127993,29.779,-383.763845,-383.755531,-383.754587,-383.797308,8
10675,CC(=O)C1(CN1)C=O,1.7206,63.07,-0.261,-0.0406,0.2204,0.116723,28.846,-399.803825,-399.79563,-399.794686,-399.83685,8
10676,CC(=O)C1(CO1)C=O,1.6486,59.32,-0.2591,-0.0551,0.204,0.103397,28.364,-419.674608,-419.666407,-419.665463,-419.708499,8
10677,C1CC1(C=O)C(=O)N,1.7548,63.16,-0.2529,-0.0354,0.2176,0.118417,28.748,-399.841964,-399.834217,-399.833273,-399.874102,8
10678,NC(=O)C1(CN1)C=O,1.3408,59.47,-0.2658,-0.0455,0.2203,0.107345,27.691,-415.881743,-415.874201,-415.873256,-415.913592,8
10679,NC(=O)C1(CO1)C=O,2.3684,55.97,-0.26,-0.0594,0.2006,0.093947,27.307,-435.752053,-435.744472,-435.743527,-435.784193,8
10680,CC(C)C1(CC1)C#C,0.6781,80.86,-0.2402,0.0549,0.2951,0.174743,35.005,-311.833819,-311.824636,-311.823692,-311.866902,8
10681,CC(C)C1(CC1)C#N,4.0484,75.48,-0.2834,0.0362,0.3196,0.16446,32.871,-327.942798,-327.933931,-327.932986,-327.975846,8
10682,CC(C)C1(CN1)C#C,2.011,77.33,-0.2424,0.043,0.2854,0.163585,33.968,-327.868229,-327.859264,-327.85832,-327.901272,8
10683,CC(C)C1(CN1)C#N,5.0145,71.95,-0.2705,0.0235,0.294,0.153223,31.919,-343.975819,-343.967155,-343.966211,-344.008876,8
10684,CC(C)C1(CO1)C#C,1.6644,73.67,-0.2606,0.0267,0.2873,0.150813,33.202,-347.752626,-347.743748,-347.742804,-347.785664,8
10685,CC(C)C1(CO1)C#N,3.8706,68.46,-0.2973,0.0052,0.3025,0.140529,31.133,-363.85814,-363.849599,-363.848655,-363.891067,8
10686,CC(N)C1(CN1)C#N,5.5392,68.65,-0.2641,0.0261,0.2902,0.142793,31.284,-360.024718,-360.016241,-360.015296,-360.05738,8
10687,CC(N)C1(CO1)C#N,3.7971,65.12,-0.2576,0.0039,0.2615,0.129713,30.658,-379.904434,-379.89604,-379.895096,-379.937074,8
10688,CC(O)C1(CC1)C#C,1.3206,73.95,-0.25,0.0421,0.2921,0.151173,33.751,-347.760302,-347.751349,-347.750405,-347.793329,8
10689,CC(O)C1(CC1)C#N,3.2556,68.59,-0.2798,0.0247,0.3046,0.140938,31.608,-363.868076,-363.859449,-363.858505,-363.901079,8
10690,CC(O)C1(CN1)C#C,2.7014,70.43,-0.2405,0.0391,0.2796,0.140025,32.78,-363.798313,-363.789515,-363.788571,-363.831183,8
10691,CC(O)C1(CN1)C#N,4.0336,65.1,-0.2777,0.0149,0.2926,0.129549,30.687,-379.904114,-379.895642,-379.894698,-379.937079,8
10692,CC(O)C1(CO1)C#C,1.2576,66.69,-0.2627,0.0164,0.2791,0.127583,31.653,-383.682115,-383.673657,-383.672713,-383.714692,8
10693,CC(O)C1(CO1)C#N,2.5612,61.62,-0.29,-0.0049,0.2851,0.11707,29.745,-399.786396,-399.778215,-399.777271,-399.818886,8
10694,CN(C)C1(CC1)C#N,3.5202,72.78,-0.2367,0.0314,0.268,0.152934,31.868,-343.973198,-343.964543,-343.963599,-344.005913,8
10695,CC(C)C1(CC1)C=O,2.8065,75.25,-0.2459,-0.021,0.2249,0.175027,33.637,-349.013648,-349.004539,-349.003595,-349.047062,8
10696,CC(C)C1(CN1)C=O,2.9488,71.64,-0.246,-0.0228,0.2232,0.163988,32.622,-365.052393,-365.043584,-365.042639,-365.085441,8
10697,CC(C)C1(CO1)C=O,2.14,68.25,-0.2564,-0.0362,0.2202,0.151094,31.908,-384.934697,-384.925944,-384.924999,-384.967832,8
10698,CC(O)C1(CC1)C=O,3.1497,68.66,-0.2561,-0.0291,0.227,0.1521,31.878,-384.944222,-384.935707,-384.934763,-384.976802,8
10699,CC(O)C1(CN1)C=O,2.6488,65.0,-0.2474,-0.025,0.2224,0.140476,31.414,-400.981988,-400.973376,-400.972432,-401.014849,8
10700,CC(O)C1(CO1)C=O,1.609,61.22,-0.2612,-0.0436,0.2176,0.127694,30.528,-420.862608,-420.854197,-420.853252,-420.8954,8
10701,CN(C)C1(CC1)C=O,2.325,72.71,-0.206,-0.0174,0.1887,0.163422,32.712,-365.046096,-365.037233,-365.036289,-365.078906,8
10702,CC(=O)C1(CC1)CO,2.1609,68.26,-0.2427,-0.0114,0.2312,0.152159,32.164,-384.947342,-384.938645,-384.9377,-384.980491,8
10703,CC(=O)C1(CO)CN1,1.7717,64.74,-0.2566,-0.025,0.2316,0.141273,30.944,-400.991468,-400.982971,-400.982027,-401.024513,8
10704,CC(=O)C1(CO)CO1,3.0922,60.83,-0.2496,-0.0262,0.2233,0.127594,30.713,-420.866487,-420.85776,-420.856816,-420.900225,8
10705,CCC1(CC1)C(=O)C,2.7366,75.32,-0.2397,-0.0083,0.2314,0.175167,33.733,-349.022759,-349.013627,-349.012683,-349.056446,8
10706,CCC1(CC1)C(=O)N,3.386,71.7,-0.2431,0.0317,0.2748,0.164935,33.324,-365.094746,-365.085834,-365.08489,-365.128074,8
10707,CCC1(CN1)C(C)=O,2.4939,71.57,-0.236,-0.0128,0.2232,0.163687,32.957,-365.064381,-365.055257,-365.054312,-365.098289,8
10708,CCC1(CN1)C(N)=O,2.8384,67.89,-0.2364,0.0282,0.2646,0.153961,32.098,-381.139892,-381.131245,-381.130301,-381.173008,8
10709,CCC1(CO1)C(C)=O,1.6875,67.93,-0.2457,-0.0235,0.2222,0.150722,32.308,-384.946701,-384.937614,-384.936669,-384.980694,8
10710,CCC1(CO1)C(N)=O,2.0971,64.18,-0.2459,0.0169,0.2627,0.140958,31.542,-401.021636,-401.012991,-401.012047,-401.054905,8
10711,C[NH2+]C1(CC1)C([O-])=O,5.2213,64.21,-0.2436,0.0206,0.2642,0.142231,30.113,-401.016356,-401.008199,-401.007254,-401.049076,8
10712,CC(=O)C1(CC1)OC,2.3408,68.76,-0.2359,-0.0129,0.223,0.150762,32.355,-384.938132,-384.929123,-384.928179,-384.971807,8
10713,COC1(CC1)C(=O)N,2.8396,64.91,-0.238,0.0284,0.2663,0.141196,31.498,-401.012143,-401.003659,-401.002714,-401.044836,8
10714,C1CC1(CO)C(=O)N,4.6717,64.62,-0.2496,0.0165,0.2661,0.141766,31.584,-401.019714,-401.011076,-401.010131,-401.053123,8
10715,NC(=O)C1(CO)CN1,1.7009,61.2,-0.2495,0.0135,0.263,0.131676,29.844,-417.065275,-417.057281,-417.056337,-417.097728,8
10716,NC(=O)C1(CO)CO1,2.6404,57.48,-0.2455,0.0081,0.2535,0.118488,29.34,-436.940248,-436.932282,-436.931338,-436.972746,8
10717,[NH3+]CC1(CC1)C([O-])=O,6.1164,64.49,-0.2502,0.0287,0.2789,0.143464,29.475,-401.025499,-401.017714,-401.01677,-401.057573,8
10718,[NH3+]CC1(CN1)C([O-])=O,7.1217,61.09,-0.2478,0.0191,0.2669,0.131892,28.739,-417.059326,-417.051637,-417.050693,-417.09137,8
10719,[NH3+]CC1(CO1)C([O-])=O,5.9502,57.37,-0.2529,0.0041,0.257,0.119138,27.945,-436.942907,-436.935289,-436.934344,-436.975053,8
10720,CC(C)C1(CC1)CO,1.283,77.78,-0.2614,0.0742,0.3355,0.198783,36.152,-350.191466,-350.181844,-350.1809,-350.225415,8
10721,CC(C)C1(CO)CN1,3.0043,73.76,-0.2428,0.0609,0.3037,0.188421,34.456,-366.238501,-366.229444,-366.2285,-366.271707,8
10722,CC(C)C1(CO)CO1,1.9715,70.11,-0.2598,0.0803,0.3401,0.175519,33.898,-386.122311,-386.113276,-386.112332,-386.155634,8
10723,CC(O)C1(CO)CC1,1.5201,70.43,-0.2591,0.0669,0.326,0.175484,34.806,-386.121876,-386.112578,-386.111634,-386.155698,8
10724,CC(O)C1(CO)CN1,3.0327,66.84,-0.2473,0.0632,0.3105,0.164757,33.565,-402.16357,-402.15456,-402.153616,-402.196966,8
10725,CC(O)C1(CO)CO1,0.606,63.13,-0.2648,0.069,0.3338,0.152328,32.401,-422.05094,-422.042303,-422.041359,-422.083855,8
10726,CCC1(CC1)C(C)C,0.1594,84.62,-0.261,0.0855,0.3465,0.222002,37.561,-314.269834,-314.259812,-314.258868,-314.305713,8
10727,CCC1(CC1)C(C)O,1.4305,77.5,-0.262,0.0704,0.3325,0.19873,36.231,-350.197942,-350.188377,-350.187433,-350.231797,8
10728,CCC1(CN1)C(C)O,2.25,74.0,-0.2379,0.0739,0.3119,0.187503,35.429,-366.238549,-366.228994,-366.228049,-366.272572,8
10729,CCC1(CO1)C(C)C,1.6884,77.41,-0.2571,0.0846,0.3417,0.198166,35.897,-350.198522,-350.188821,-350.187877,-350.232806,8
10730,CCC1(CO1)C(C)O,1.4551,70.32,-0.2527,0.0708,0.3236,0.174744,34.679,-386.123158,-386.113706,-386.112761,-386.157187,8
10731,CC(C)C1(CC1)OC,0.8609,77.85,-0.2291,0.0839,0.313,0.197901,36.053,-350.182074,-350.172437,-350.171493,-350.216218,8
10732,COC1(CC1)C(C)O,0.4245,70.78,-0.2421,0.0704,0.3125,0.174441,34.882,-386.113725,-386.104285,-386.103341,-386.147431,8
10733,CC(C)(C#C)C1CC1,0.5832,80.29,-0.2555,0.0616,0.317,0.174629,35.132,-311.825712,-311.816495,-311.815551,-311.859115,8
10734,CC(C)(C#C)C1CO1,1.7947,72.91,-0.2569,0.0529,0.3098,0.150583,33.364,-347.750596,-347.741627,-347.740682,-347.783579,8
10735,CC(C)(C#C)N1CC1,0.6887,77.25,-0.2359,0.0458,0.2817,0.16263,34.203,-327.865186,-327.856178,-327.855234,-327.897975,8
10736,CC(C)(C#N)C1CC1,3.9979,74.99,-0.2972,0.0435,0.3407,0.16443,33.032,-327.935289,-327.926417,-327.925473,-327.968515,8
10737,CC(C)(C#N)C1CN1,3.3287,71.16,-0.2553,0.0272,0.2826,0.15314,32.066,-343.978179,-343.969439,-343.968494,-344.011034,8
10738,CC(C)(C#N)C1CO1,4.2259,67.75,-0.2803,0.0338,0.3141,0.140321,31.305,-363.858962,-363.850318,-363.849373,-363.891834,8
10739,CC(C)(C#N)N1CC1,2.687,72.08,-0.2552,0.0284,0.2835,0.15233,32.212,-343.973739,-343.965034,-343.96409,-344.006384,8
10740,CC(N)(C#N)C1CC1,4.5297,71.61,-0.2643,0.0309,0.2952,0.153337,32.662,-343.978596,-343.969894,-343.96895,-344.011443,8
10741,CC(N)(C#N)C1CN1,2.4886,68.01,-0.2579,0.0202,0.2781,0.142315,31.573,-360.022822,-360.014268,-360.013324,-360.055466,8
10742,CC(N)(C#N)C1CO1,3.3436,64.49,-0.2758,0.0256,0.3014,0.129444,30.849,-379.903489,-379.894993,-379.894048,-379.936208,8
10743,CC(O)(C#C)C1CC1,1.1045,73.45,-0.2637,0.0352,0.2989,0.150923,33.905,-347.755019,-347.746074,-347.74513,-347.787954,8
10744,CC(O)(C#C)C1CN1,2.4789,69.91,-0.2405,0.0278,0.2683,0.139683,32.982,-363.795883,-363.786974,-363.78603,-363.828892,8
10745,CC(O)(C#C)C1CO1,1.677,65.83,-0.2602,0.029,0.2892,0.126851,32.173,-383.675448,-383.666711,-383.665767,-383.708315,8
10746,CC(O)(C#N)C1CC1,3.151,68.33,-0.299,0.016,0.315,0.140504,31.901,-363.862205,-363.853582,-363.852638,-363.895024,8
10747,CC(O)(C#N)C1CN1,4.1863,64.85,-0.2558,0.0092,0.265,0.129425,30.876,-379.901616,-379.893142,-379.892198,-379.934312,8
10748,CC(O)(C#N)C1CO1,3.4158,60.88,-0.2849,0.0094,0.2943,0.116496,30.138,-399.781626,-399.773239,-399.772294,-399.81432,8
10749,CC(C)(C=O)C1CC1,2.6352,75.03,-0.2422,-0.0169,0.2252,0.174707,33.876,-349.005947,-348.996734,-348.995789,-349.039874,8
10750,CC(C)(C=O)C1CO1,2.2149,67.55,-0.2475,-0.0259,0.2216,0.150399,32.3,-384.929651,-384.92057,-384.919625,-384.963531,8
10751,CC(C)(C=O)N1CC1,1.6656,72.19,-0.2177,-0.0261,0.1916,0.162647,33.043,-365.040025,-365.031067,-365.030122,-365.073113,8
10752,CC(O)(C=O)C1CC1,1.3771,68.0,-0.2467,-0.0315,0.2152,0.150788,32.708,-384.934519,-384.925574,-384.92463,-384.968117,8
10753,CC(O)(C=O)C1CN1,2.3861,64.48,-0.2494,-0.043,0.2063,0.139534,31.798,-400.972731,-400.963867,-400.962923,-401.006284,8
10754,CC(O)(C=O)C1CO1,3.8882,60.83,-0.2522,-0.0299,0.2223,0.126521,31.218,-420.853956,-420.84509,-420.844146,-420.887693,8
10755,CC(C)(CO)C1CC1,1.3477,77.59,-0.2629,0.0741,0.337,0.198478,36.447,-350.191069,-350.181388,-350.180444,-350.224931,8
10756,CC(C)(CO)C1CO1,0.943,70.55,-0.2636,0.0701,0.3337,0.174732,34.613,-386.115697,-386.106306,-386.105362,-386.149222,8
10757,CC(C)(CO)N1CC1,1.0815,74.44,-0.2276,0.0677,0.2953,0.18651,35.591,-366.226904,-366.217401,-366.216457,-366.260705,8
10758,CC(O)(CO)C1CC1,2.477,70.32,-0.255,0.0664,0.3214,0.175486,34.803,-386.124409,-386.115242,-386.114298,-386.157769,8
10759,CC(O)(CO)C1CN1,2.5114,67.04,-0.2368,0.0554,0.2921,0.164392,33.723,-402.167829,-402.158825,-402.15788,-402.200869,8
10760,CC(O)(CO)C1CO1,2.3298,63.35,-0.2571,0.0731,0.3302,0.152061,32.292,-422.051917,-422.043324,-422.04238,-422.084603,8
10761,CCC(C)(C)C1CC1,0.0982,84.67,-0.2697,0.08,0.3497,0.221935,37.682,-314.267175,-314.25726,-314.256316,-314.301557,8
10762,CCC(C)(C)C1CO1,1.6293,77.63,-0.2607,0.0782,0.3388,0.198227,35.842,-350.191924,-350.182334,-350.18139,-350.225751,8
10763,CCC(C)(O)C1CC1,1.3754,77.75,-0.2564,0.0729,0.3293,0.198245,36.575,-350.197275,-350.187589,-350.186645,-350.231282,8
10764,CCC(C)(O)C1CN1,2.8369,74.16,-0.2342,0.0593,0.2935,0.187117,35.607,-366.242115,-366.232523,-366.231579,-366.275966,8
10765,CCC(C)(O)C1CO1,1.5179,70.62,-0.2612,0.0812,0.3424,0.174758,34.325,-386.126993,-386.117797,-386.116853,-386.160374,8
10766,CC(C)(C1CC1)OC,1.0249,78.18,-0.2447,0.0819,0.3266,0.197657,36.273,-350.184708,-350.174949,-350.174005,-350.219088,8
10767,COC(C)(C)C1CN1,2.6495,74.42,-0.2341,0.077,0.311,0.187005,35.04,-366.230217,-366.220706,-366.219762,-366.264174,8
10768,COC(C)(C)C1CO1,2.1894,71.04,-0.252,0.0785,0.3305,0.173995,34.354,-386.10905,-386.099625,-386.098681,-386.142884,8
10769,CC1C(C)C(=O)C1C,2.7454,74.93,-0.2319,-0.0113,0.2205,0.175141,33.564,-349.026836,-349.017643,-349.016698,-349.060385,8
10770,CC1C(C)C(=O)C1O,2.2959,67.63,-0.2465,-0.0233,0.2232,0.151825,32.187,-384.95064,-384.941754,-384.94081,-384.983764,8
10771,CC1C(C)C(=O)N1C,3.6756,73.33,-0.2367,0.0403,0.277,0.164423,32.41,-365.09838,-365.089244,-365.0883,-365.132025,8
10772,CC1C(O)C(=O)C1O,1.0931,60.52,-0.2578,-0.0365,0.2213,0.128507,30.717,-420.873592,-420.865094,-420.864149,-420.906263,8
10773,CC1C(O)C(=O)N1C,2.7848,66.15,-0.2451,0.0243,0.2694,0.140712,31.252,-401.020452,-401.011437,-401.010493,-401.054121,8
10774,CC1C(O)C(C)C1=O,3.3394,68.34,-0.2343,-0.0142,0.2201,0.151616,32.257,-384.952738,-384.943815,-384.94287,-384.986065,8
10775,CC1C(O)C(O)C1=O,1.6674,60.86,-0.2531,-0.0323,0.2208,0.128678,30.317,-420.877629,-420.869297,-420.868353,-420.910231,8
10776,CC1N(C)C(C)C1=O,2.5512,71.84,-0.2128,-0.0205,0.1923,0.163078,32.88,-365.057996,-365.048877,-365.047933,-365.091336,8
10777,OC1C(O)C(=O)C1O,1.3847,53.78,-0.2391,-0.0554,0.1836,0.104334,29.774,-456.787942,-456.779364,-456.77842,-456.821687,8
10778,CC1C(C)C(C)C1C,0.1352,84.15,-0.2694,0.07,0.3394,0.222769,36.952,-314.273009,-314.263404,-314.26246,-314.306211,8
10779,CC1C(C)C(O)C1C,1.4889,76.7,-0.2484,0.0578,0.3062,0.199355,35.717,-350.200581,-350.191183,-350.190239,-350.233706,8
10780,CC1C(C)C(O)C1O,1.3103,70.1,-0.2442,0.0509,0.2951,0.176048,34.086,-386.130568,-386.121486,-386.120542,-386.163616,8
10781,CC1C(O)C(C)C1O,1.0806,69.35,-0.2526,0.0425,0.2951,0.175648,34.611,-386.126909,-386.117623,-386.116679,-386.160143,8
10782,CC1C(O)C(O)C1O,1.1289,63.11,-0.2579,0.0576,0.3155,0.153768,31.31,-422.062272,-422.054178,-422.053234,-422.094166,8
10783,OC1C(O)C(O)C1O,0.9866,55.27,-0.2715,0.0377,0.3092,0.131624,27.943,-457.994151,-457.987127,-457.986182,-458.025407,8
10784,[NH2+]=C1O[CH-]C(=O)C=C1,7.5515,70.68,-0.1784,-0.0673,0.1111,0.096036,26.008,-398.608669,-398.601876,-398.600932,-398.639405,8
10785,C1CC(=O)C=CC1=O,0.0809,65.88,-0.2581,-0.0958,0.1622,0.107986,25.167,-382.594929,-382.588144,-382.5872,-382.626251,8
10786,N=C1CCC(=O)CO1,0.6759,62.72,-0.2527,-0.0342,0.2186,0.119665,26.219,-399.833762,-399.826693,-399.825749,-399.865534,8
10787,N=C1CNC(=O)CO1,1.6989,59.78,-0.2539,0.0086,0.2625,0.109157,25.539,-415.899815,-415.892838,-415.891894,-415.931386,8
10788,N=C1COC(=N)CO1,0.0009,61.35,-0.2706,-0.0063,0.2643,0.108488,25.358,-415.865893,-415.858722,-415.857778,-415.898429,8
10789,N=C1COC(=O)CN1,3.8376,59.89,-0.2432,-0.0005,0.2428,0.108862,25.802,-415.895981,-415.888909,-415.887965,-415.927636,8
10790,N=C1COC(=O)CO1,2.6499,56.09,-0.2742,-0.0133,0.261,0.096639,24.235,-435.771117,-435.764451,-435.763506,-435.802335,8
10791,N=C1OCC(=O)CO1,1.7445,56.02,-0.2576,-0.0491,0.2085,0.095775,24.545,-435.755845,-435.749073,-435.748129,-435.787381,8
10792,C1CC(=O)CCC1=O,0.0007,64.7,-0.2504,-0.0345,0.2159,0.131106,26.991,-383.795287,-383.787978,-383.787034,-383.827385,8
10793,C1CC(=O)NCC1=O,1.1314,61.56,-0.2492,-0.0319,0.2173,0.120163,26.41,-399.863324,-399.856147,-399.855203,-399.895338,8
10794,C1CC(=O)OCC1=O,2.0589,57.65,-0.2631,-0.0404,0.2227,0.107362,25.354,-419.734106,-419.727153,-419.726209,-419.765828,8
10795,C1C(=O)NCC(=O)N1,0.7881,58.89,-0.2499,0.0141,0.264,0.109682,25.68,-415.930102,-415.922965,-415.922021,-415.962164,8
10796,C1C(=O)CNC(=O)N1,1.0247,58.02,-0.247,-0.0351,0.2119,0.109304,25.687,-415.920465,-415.91347,-415.912525,-415.952118,8
10797,C1C(=O)COC(=O)N1,2.5961,54.55,-0.2621,-0.0457,0.2164,0.096543,24.574,-435.791971,-435.785149,-435.784205,-435.823577,8
10798,C1C(=O)OCC(=O)N1,2.5666,54.89,-0.2638,-0.0064,0.2574,0.09682,24.662,-435.799938,-435.793039,-435.792095,-435.831605,8
10799,C1C(=O)OCC(=O)O1,2.254,51.11,-0.2894,-0.0204,0.269,0.084261,23.404,-455.670184,-455.663593,-455.662649,-455.701448,8
10800,C1C(=O)COC(=O)O1,2.3749,51.04,-0.2731,-0.0561,0.217,0.083641,23.548,-455.661402,-455.65474,-455.653796,-455.692943,8
10801,CC1=CCC(=N)OC1,3.5102,72.55,-0.2472,0.0118,0.2589,0.142756,28.595,-363.887757,-363.879931,-363.878987,-363.920521,8
10802,CC1=CCC(=O)CC1,2.953,74.39,-0.2336,-0.0105,0.2231,0.154105,29.382,-347.850619,-347.842826,-347.841882,-347.882829,8
10803,CC1=CCC(=O)NC1,3.9593,71.54,-0.2369,0.0174,0.2543,0.143385,28.711,-363.919572,-363.911752,-363.910808,-363.952127,8
10804,CC1=CCC(=O)OC1,4.5181,67.8,-0.2555,0.0083,0.2638,0.130348,27.745,-383.790371,-383.782539,-383.781594,-383.824766,8
10805,CC1=CNC(=O)CC1,3.2985,72.69,-0.209,0.0008,0.2098,0.14369,28.741,-363.924897,-363.917307,-363.916362,-363.956664,8
10806,CC1=CNC(=O)NC1,3.5039,68.89,-0.2042,0.0175,0.2218,0.132313,28.509,-379.984371,-379.976516,-379.975572,-380.017127,8
10807,CC1=CNC(=O)OC1,4.6334,65.1,-0.2198,0.0038,0.2236,0.119915,27.063,-399.85579,-399.848363,-399.847419,-399.887684,8
10808,CC1=NCC(=O)CO1,1.911,62.96,-0.2353,-0.0321,0.2033,0.118127,27.2,-399.832735,-399.825007,-399.824062,-399.865927,8
10809,NC1=NCC(=N)OC1,4.3067,65.16,-0.2426,0.0108,0.2533,0.121062,27.068,-395.99999,-395.992828,-395.991884,-396.031432,8
10810,C1C(=O)COC(=N1)N,3.1012,59.31,-0.2296,-0.0257,0.2039,0.107887,26.751,-415.890466,-415.88313,-415.882186,-415.922737,8
10811,C1C(=O)OCC(=N1)N,4.7743,60.03,-0.2414,0.0054,0.2469,0.108766,26.222,-415.901652,-415.89459,-415.893646,-415.933128,8
10812,CC1CCC(=O)C=C1,3.7253,75.27,-0.2349,-0.0471,0.1878,0.15487,28.926,-347.85137,-347.843824,-347.84288,-347.883136,8
10813,CC1CNC(=O)C=C1,4.2592,71.28,-0.2386,-0.0317,0.2069,0.144147,28.297,-363.915627,-363.908196,-363.907252,-363.947203,8
10814,CC1COC(=O)C=C1,4.9899,67.62,-0.2622,-0.0461,0.2161,0.131475,27.157,-383.789518,-383.782269,-383.781324,-383.821021,8
10815,CC1NCC(=O)C=C1,3.972,72.39,-0.2262,-0.0485,0.1777,0.143356,28.309,-363.887402,-363.87998,-363.879036,-363.919019,8
10816,CC1OCC(=O)C=C1,3.4645,68.62,-0.2344,-0.0567,0.1777,0.130496,27.543,-383.766683,-383.759332,-383.758388,-383.798334,8
10817,CN1CCC(=O)C=C1,5.452,75.03,-0.209,-0.0256,0.1834,0.143798,28.044,-363.899792,-363.89227,-363.891326,-363.931566,8
10818,OC1CCC(=O)C=C1,3.5598,67.76,-0.2402,-0.0529,0.1873,0.131162,27.831,-383.773041,-383.765688,-383.764744,-383.80468,8
10819,OC1CNC(=O)C=C1,2.6486,63.68,-0.2488,-0.0444,0.2045,0.121032,26.81,-399.839284,-399.832205,-399.831261,-399.870583,8
10820,OC1COC(=N)C=C1,3.1972,66.34,-0.2536,-0.037,0.2166,0.120019,26.981,-399.810565,-399.803355,-399.802411,-399.842026,8
10821,OC1COC(=O)C=C1,4.8041,60.17,-0.2676,-0.0521,0.2155,0.107684,26.129,-419.70941,-419.7023,-419.701356,-419.740849,8
10822,CC1CCC(=N)OC1,3.2934,73.22,-0.2532,0.023,0.2762,0.167251,29.722,-365.092711,-365.084902,-365.083958,-365.124786,8
10823,CC1CCC(=O)CC1,3.0407,74.98,-0.233,-0.0098,0.2232,0.17825,30.646,-349.054685,-349.046724,-349.04578,-349.086888,8
10824,CC1CCC(=O)CN1,2.6437,71.82,-0.211,-0.0146,0.1965,0.166873,30.117,-365.091446,-365.083563,-365.082619,-365.123626,8
10825,CC1CCC(=O)CO1,2.9697,68.39,-0.2306,-0.0202,0.2104,0.153885,29.321,-384.971179,-384.963394,-384.96245,-385.003293,8
10826,CC1CCC(=O)NC1,3.939,71.94,-0.2337,0.0336,0.2673,0.167706,29.943,-365.12242,-365.114531,-365.113586,-365.154608,8
10827,CC1CCC(=O)OC1,4.5842,68.11,-0.2567,0.014,0.2707,0.154878,28.933,-384.993988,-384.986232,-384.985288,-385.02618,8
10828,CC1CNC(=O)CN1,3.8663,68.44,-0.2145,0.0325,0.247,0.15635,29.42,-381.160015,-381.15222,-381.151276,-381.192108,8
10829,CC1CNC(=O)CO1,3.7952,65.3,-0.235,0.029,0.264,0.143465,28.575,-401.040432,-401.032766,-401.031822,-401.072391,8
10830,CC1CNC(=O)NC1,4.2963,68.35,-0.2342,0.0585,0.2927,0.156589,29.615,-381.181698,-381.17378,-381.172836,-381.213898,8
10831,CC1CNC(=O)OC1,5.384,64.82,-0.2497,0.0564,0.306,0.144031,28.317,-401.055753,-401.048042,-401.047098,-401.087968,8
10832,CC1COC(=N)CN1,3.0901,69.94,-0.2291,0.0205,0.2496,0.155917,29.134,-381.130061,-381.122355,-381.121411,-381.162063,8
10833,CC1COC(=N)CO1,3.0788,66.66,-0.2541,0.0183,0.2725,0.143034,28.311,-401.010189,-401.002588,-401.001644,-401.042135,8
10834,CC1COC(=N)OC1,4.9856,66.58,-0.2427,0.0442,0.2868,0.143254,28.187,-401.018032,-401.010336,-401.009392,-401.050376,8
10835,CC1COC(=O)CN1,4.1299,64.67,-0.2276,0.0125,0.2401,0.143511,28.376,-401.031409,-401.023749,-401.022805,-401.063509,8
10836,CC1COC(=O)CO1,3.9208,61.54,-0.253,0.0081,0.2611,0.130676,27.488,-420.911743,-420.904221,-420.903277,-420.943704,8
10837,CC1COC(=O)OC1,5.9449,61.43,-0.2778,0.0412,0.3191,0.131307,27.085,-420.926725,-420.919205,-420.918261,-420.958908,8
10838,CC1OCC(=O)CO1,2.1722,61.27,-0.2377,-0.0317,0.206,0.129657,27.848,-420.893566,-420.885974,-420.885029,-420.925646,8
10839,CN1CCC(=O)CC1,2.9239,72.47,-0.2242,-0.0122,0.212,0.166703,29.544,-365.086728,-365.078945,-365.078001,-365.118765,8
10840,OC1CCC(=N)OC1,2.9911,65.91,-0.2574,0.018,0.2754,0.143734,28.516,-401.014988,-401.007449,-401.006505,-401.046824,8
10841,C1CC(=O)CCC1O,3.0273,67.72,-0.2378,-0.0147,0.223,0.15472,29.449,-384.978506,-384.970801,-384.969857,-385.010494,8
10842,OC1CCC(=O)NC1,3.64,64.75,-0.2386,0.0288,0.2673,0.144187,28.741,-401.045262,-401.037648,-401.036704,-401.077203,8
10843,OC1CCC(=O)OC1,3.827,60.92,-0.2623,0.0085,0.2707,0.13133,27.732,-420.91601,-420.908518,-420.907574,-420.947987,8
10844,C1C(CNC(=O)N1)O,3.8102,61.16,-0.2385,0.0532,0.2916,0.133012,28.471,-417.103899,-417.09621,-417.095266,-417.13594,8
10845,OC1CNC(=O)OC1,4.4922,57.63,-0.2542,0.0469,0.3011,0.120544,27.096,-436.976984,-436.969554,-436.96861,-437.008932,8
10846,OC1COC(=N)OC1,4.2241,59.27,-0.2491,0.0372,0.2863,0.119655,27.031,-436.938365,-436.930899,-436.929955,-436.970538,8
10847,C1C(COC(=O)O1)O,5.3976,54.28,-0.2832,0.034,0.3172,0.107617,25.965,-456.84655,-456.839222,-456.838278,-456.878726,8
10848,CC1=CCC(O)CC1,1.266,77.49,-0.2306,0.0311,0.2617,0.177836,31.788,-349.031285,-349.023064,-349.02212,-349.063445,8
10849,CC1=NCC(O)CO1,2.3441,66.07,-0.2416,0.03,0.2716,0.142545,29.388,-401.017444,-401.009452,-401.008508,-401.049659,8
10850,CC1CC=C(C)CO1,1.1151,78.07,-0.2333,0.0291,0.2624,0.177065,31.598,-349.026545,-349.018238,-349.017294,-349.058838,8
10851,CC1CCC(C)=CC1,0.228,84.84,-0.2251,0.0364,0.2615,0.20123,33.027,-313.106753,-313.09825,-313.097306,-313.139166,8
10852,CC1COC(C)=NC1,1.8158,73.19,-0.237,0.0342,0.2712,0.166097,30.552,-365.095604,-365.087359,-365.086415,-365.128041,8
10853,CC1CCC(C)C=C1,0.226,84.0,-0.2357,0.0293,0.2649,0.201789,32.673,-313.099568,-313.091249,-313.090305,-313.131874,8
10854,CC1CCC(O)C=C1,1.7837,76.61,-0.2471,0.0125,0.2597,0.178359,31.442,-349.025245,-349.017182,-349.016238,-349.05737,8
10855,CC1COC(C)C=C1,1.0534,77.25,-0.2423,0.0216,0.2639,0.177617,31.176,-349.020521,-349.01243,-349.011486,-349.052658,8
10856,CC1OCC(O)C=C1,1.9411,69.75,-0.2425,0.0076,0.2501,0.154329,29.771,-384.945728,-384.937972,-384.937028,-384.977622,8
10857,OC1CCC(O)C=C1,2.0729,69.19,-0.2535,0.0055,0.259,0.15476,30.291,-384.947619,-384.939777,-384.938833,-384.979578,8
10858,CC1CCC(C)CC1,0.1274,84.49,-0.2846,0.0778,0.3624,0.22551,34.196,-314.307247,-314.298665,-314.29772,-314.339568,8
10859,CC1CCC(C)OC1,1.1788,77.93,-0.2412,0.0812,0.3224,0.201467,32.665,-350.229903,-350.221544,-350.2206,-350.262108,8
10860,CC1CCC(O)CC1,1.6558,77.28,-0.2556,0.0623,0.3179,0.201857,33.106,-350.234151,-350.225739,-350.224795,-350.266382,8
10861,CC1CCC(O)CO1,1.8827,70.69,-0.2452,0.0762,0.3215,0.178446,31.052,-386.157319,-386.149427,-386.148483,-386.18909,8
10862,CC1COC(C)CO1,0.1834,71.07,-0.2314,0.0894,0.3208,0.177483,31.234,-386.147848,-386.1397,-386.138755,-386.179937,8
10863,CC1COC(C)OC1,1.5127,70.96,-0.2539,0.0841,0.338,0.177641,30.971,-386.157495,-386.149411,-386.148467,-386.189515,8
10864,CC1OCC(O)CO1,1.9016,63.79,-0.2472,0.0832,0.3303,0.154334,29.589,-422.084142,-422.076414,-422.07547,-422.115837,8
10865,OC1CCC(O)CC1,1.9067,70.12,-0.2588,0.0625,0.3213,0.178439,31.862,-386.158969,-386.150837,-386.149893,-386.190968,8
10866,CC12CC(C1O)C2=O,2.7636,65.19,-0.2346,0.0059,0.2405,0.129616,28.76,-383.707113,-383.699513,-383.698568,-383.738632,8
10867,CC12NC(C1O)C2=O,1.5102,62.18,-0.2422,-0.0098,0.2325,0.118443,27.605,-399.746404,-399.739107,-399.738163,-399.77771,8
10868,CC12OC(C1O)C2=O,1.5288,58.35,-0.2519,-0.0254,0.2265,0.105067,27.296,-419.618876,-419.611554,-419.61061,-419.650264,8
10869,CC1C2CC1(C)C2=O,3.1064,72.53,-0.2326,0.015,0.2476,0.15308,30.075,-347.781039,-347.773087,-347.772142,-347.812951,8
10870,CC1C2CC1(O)C2=O,1.8471,65.11,-0.2402,0.0058,0.246,0.129296,28.997,-383.706223,-383.698384,-383.69744,-383.738272,8
10871,CC1C2NC1(C)C2=O,2.0056,69.64,-0.2409,0.0065,0.2473,0.1416,29.32,-363.819442,-363.811631,-363.810687,-363.851199,8
10872,CC1C2OC1(C)C2=O,2.9374,65.65,-0.2498,-0.0066,0.2433,0.12825,28.992,-383.69415,-383.686334,-383.68539,-383.725959,8
10873,CN1C2CC1(C)C2=O,2.0304,69.93,-0.2414,0.0073,0.2486,0.140842,29.443,-363.81354,-363.805696,-363.804752,-363.845276,8
10874,OC1C2CC1(O)C2=O,2.0155,57.81,-0.2416,-0.0029,0.2387,0.105789,27.684,-419.63043,-419.622983,-419.622039,-419.66199,8
10875,CC12CC(C1O)C2O,1.9379,68.23,-0.2485,0.0777,0.3262,0.153015,31.185,-384.889004,-384.880941,-384.879997,-384.920715,8
10876,CC12NC(C1O)C2O,3.0238,64.79,-0.2463,0.0669,0.3132,0.141969,29.819,-400.930583,-400.922917,-400.921973,-400.961996,8
10877,CC12OC(C1O)C2O,2.1756,60.9,-0.2495,0.0555,0.305,0.128878,29.464,-420.808386,-420.800726,-420.799782,-420.83982,8
10878,CC1C2CC1(C)C2C,0.2259,82.97,-0.2812,0.095,0.3762,0.199874,33.703,-313.032184,-313.023528,-313.022584,-313.064525,8
10879,CC1C2CC1(C)C2O,1.566,75.3,-0.2466,0.0736,0.3202,0.176303,32.518,-348.960266,-348.951875,-348.95093,-348.992354,8
10880,CC1C2CC1(O)C2C,1.1881,75.54,-0.251,0.0808,0.3318,0.176417,32.5,-348.959951,-348.951556,-348.950612,-348.992111,8
10881,CC1C2CC1(O)C2O,1.522,67.74,-0.242,0.0646,0.3066,0.152908,31.257,-384.887143,-384.879057,-384.878112,-384.918978,8
10882,CC1C2OC1(C)C2C,1.8714,75.54,-0.2301,0.0917,0.3217,0.17524,32.644,-348.952326,-348.943814,-348.94287,-348.984544,8
10883,CC1C2OC1(C)C2O,1.5392,68.34,-0.2344,0.0678,0.3022,0.151796,31.317,-384.879902,-384.871709,-384.870765,-384.911788,8
10884,CC1N2CC1(O)C2C,1.5344,72.23,-0.237,0.0737,0.3106,0.164745,31.775,-364.989659,-364.981314,-364.98037,-365.021902,8
10885,CN1C2CC1(C)C2O,1.8747,72.82,-0.1961,0.0735,0.2696,0.164042,31.978,-364.982941,-364.974605,-364.97366,-365.014947,8
10886,OC1C2CC1(O)C2O,2.127,60.36,-0.2385,0.0643,0.3028,0.129445,30.001,-420.814678,-420.806911,-420.805967,-420.846157,8
10887,CC12CC1C(=O)C2O,2.3914,65.75,-0.2303,-0.0152,0.2151,0.129129,29.262,-383.730241,-383.722363,-383.721419,-383.762235,8
10888,CC12CN1C(=N)C2O,4.5451,66.73,-0.2448,0.001,0.2458,0.129805,29.201,-379.876088,-379.868269,-379.867325,-379.907937,8
10889,CC12CN1C(=O)C2O,2.9617,61.41,-0.2392,-0.0179,0.2213,0.117387,28.487,-399.776583,-399.76877,-399.767826,-399.808557,8
10890,CC12NC1C(=O)C2O,4.5842,61.94,-0.228,-0.027,0.201,0.117993,28.161,-399.765832,-399.758299,-399.757355,-399.79752,8
10891,CC12OC1C(=O)C2O,3.3734,58.15,-0.2353,-0.039,0.1963,0.105079,27.543,-419.647004,-419.639506,-419.638562,-419.678729,8
10892,CC1C(=O)C2CC12C,3.4055,72.68,-0.233,-0.0062,0.2268,0.152695,30.501,-347.807222,-347.799133,-347.798189,-347.839326,8
10893,CC1C(=O)C2CC12O,3.8886,65.73,-0.2336,-0.0089,0.2246,0.128692,29.569,-383.727563,-383.719591,-383.718646,-383.759669,8
10894,CC1C(=O)C2NC12C,3.9533,69.23,-0.2307,-0.015,0.2157,0.141018,29.833,-363.842594,-363.834611,-363.833667,-363.874631,8
10895,CC1C(=O)C2OC12C,3.2038,65.25,-0.2382,-0.0263,0.2119,0.1282,29.141,-383.725714,-383.717794,-383.71685,-383.757763,8
10896,CC1C(=O)N2CC12C,4.1132,68.27,-0.2413,-0.008,0.2333,0.141065,29.659,-363.855516,-363.847526,-363.846582,-363.887554,8
10897,CN1C(=O)C2CC12C,3.8764,69.47,-0.2314,0.0163,0.2477,0.141356,29.531,-363.863348,-363.855316,-363.854371,-363.895477,8
10898,OC1C(=O)C2CC12O,2.4929,58.33,-0.235,-0.0201,0.2148,0.10526,28.209,-419.650838,-419.643173,-419.642228,-419.682656,8
10899,CC12CC1C(O)C2=O,2.0698,65.56,-0.2284,-0.0147,0.2136,0.1292,29.257,-383.730281,-383.722327,-383.721382,-383.762424,8
10900,CC12NC1C(O)C2=O,4.4493,61.75,-0.2268,-0.0252,0.2016,0.117907,28.227,-399.766208,-399.758576,-399.757632,-399.798066,8
10901,CC12OC1C(O)C2=O,2.5216,58.27,-0.2381,-0.0346,0.2035,0.104301,28.06,-419.643987,-419.636053,-419.635109,-419.676334,8
10902,CC1C2CC2(C)C1=O,3.0313,72.75,-0.2319,-0.0059,0.226,0.152685,30.549,-347.807436,-347.799221,-347.798277,-347.83975,8
10903,CC1C2CC2(O)C1=O,2.4976,65.98,-0.2396,-0.012,0.2276,0.129276,29.189,-383.72948,-383.721687,-383.720742,-383.761431,8
10904,CC1C2NC2(C)C1=O,3.5934,69.32,-0.2298,-0.0133,0.2165,0.141007,29.882,-363.843143,-363.83505,-363.834106,-363.875354,8
10905,CC1C2OC2(C)C1=O,2.7236,65.45,-0.2371,-0.0244,0.2127,0.128219,29.171,-383.726727,-383.718713,-383.717769,-383.75892,8
10906,CC1N2CC2(C)C1=O,1.9279,69.37,-0.2367,-0.0193,0.2174,0.140846,29.766,-363.845891,-363.837796,-363.836852,-363.878117,8
10907,CN1C2CC2(C)C1=O,3.4597,69.76,-0.2304,0.0164,0.2468,0.141456,29.505,-363.861611,-363.853504,-363.85256,-363.893882,8
10908,CN1C2CC2(O)C1=O,3.1567,62.32,-0.2283,0.0036,0.2319,0.117936,28.207,-399.780443,-399.772767,-399.771823,-399.812211,8
10909,OC1C2CC2(O)C1=O,1.467,59.16,-0.2362,-0.0172,0.219,0.105862,27.811,-419.652561,-419.645106,-419.644161,-419.684198,8
10910,CC12CC1C(O)C2O,2.267,67.02,-0.2512,0.0641,0.3153,0.153189,31.13,-384.911701,-384.903592,-384.902647,-384.943657,8
10911,CC12NC1C(O)C2O,3.7074,63.75,-0.2326,0.0622,0.2948,0.14188,30.25,-400.95342,-400.94544,-400.944496,-400.985599,8
10912,CC12OC1C(O)C2O,2.3122,59.97,-0.2493,0.0667,0.3161,0.129195,29.198,-420.837124,-420.829447,-420.828503,-420.868708,8
10913,CC1C(O)C2(C)CN12,1.8355,71.33,-0.2254,0.0644,0.2898,0.164274,32.248,-365.022767,-365.014192,-365.013247,-365.055195,8
10914,CC1C(O)C2CC12C,1.4262,74.77,-0.2428,0.071,0.3137,0.176242,32.87,-348.982479,-348.973916,-348.972971,-349.014784,8
10915,CC1C(O)C2CC12O,1.4779,67.28,-0.2445,0.0658,0.3102,0.152496,31.803,-384.904852,-384.896526,-384.895582,-384.936962,8
10916,CC1C(O)C2NC12C,2.8444,71.01,-0.2318,0.0713,0.3031,0.165158,31.679,-365.027475,-365.019204,-365.01826,-365.059626,8
10917,CC1C(O)C2OC12C,2.1689,67.16,-0.2457,0.0776,0.3234,0.152206,31.13,-384.911816,-384.903568,-384.902624,-384.944012,8
10918,CC1C2CC2(C)C1C,0.3112,81.79,-0.241,0.0834,0.3244,0.199632,34.215,-313.055257,-313.046426,-313.045482,-313.087729,8
10919,CC1C2CC2(C)C1O,1.3033,75.0,-0.2423,0.0722,0.3145,0.176037,32.994,-348.982713,-348.974047,-348.973103,-349.015175,8
10920,CC1C2CC2(O)C1C,1.4825,74.34,-0.2288,0.0762,0.3051,0.176161,32.919,-348.978652,-348.970202,-348.969258,-349.010747,8
10921,CC1C2CC2(O)C1O,2.6872,67.61,-0.2338,0.068,0.3018,0.1525,31.72,-384.904736,-384.89645,-384.895505,-384.936815,8
10922,CC1C2NC2(C)C1O,2.6938,71.29,-0.2316,0.0734,0.305,0.165275,31.625,-365.02769,-365.019439,-365.018495,-365.05979,8
10923,CC1C2OC2(C)C1C,1.7728,74.6,-0.2424,0.0883,0.3307,0.175284,32.802,-348.984158,-348.975483,-348.974539,-349.016636,8
10924,CC1C2OC2(C)C1O,1.9305,67.45,-0.2456,0.082,0.3276,0.152307,31.07,-384.912162,-384.903927,-384.902983,-384.944335,8
10925,CC1N(C)C2CC12O,2.0202,71.35,-0.198,0.0752,0.2732,0.16395,32.343,-365.009051,-365.000602,-364.999657,-365.041153,8
10926,OC1C2CC2(O)C1O,2.3235,59.89,-0.2387,0.0627,0.3015,0.129586,29.852,-420.834089,-420.826356,-420.825411,-420.865692,8
10927,CC12CC(C#C)C1N2,1.384,74.8,-0.2494,0.0441,0.2935,0.141507,29.869,-326.657226,-326.649433,-326.648489,-326.689024,8
10928,CC12CC(C#C)C1O2,2.1884,71.39,-0.2452,0.0464,0.2916,0.128398,29.431,-346.536901,-346.529134,-346.52819,-346.568704,8
10929,CC12CC(C#N)C1N2,4.1378,69.47,-0.2707,0.0233,0.294,0.131276,27.752,-342.764896,-342.757477,-342.756532,-342.796516,8
10930,CC12CC(C#N)C1O2,5.4415,66.04,-0.2705,0.025,0.2955,0.118231,27.266,-362.644784,-362.637406,-362.636462,-362.676386,8
10931,CC12CC1C(C2)C#C,0.8585,78.44,-0.2452,0.0537,0.2988,0.152766,30.792,-310.611789,-310.603874,-310.60293,-310.643681,8
10932,CC12CC1C(C2)C#N,4.2063,73.0,-0.2695,0.0333,0.3028,0.142591,28.64,-326.720485,-326.712946,-326.712002,-326.752194,8
10933,CC12CC1C(N2)C#N,4.841,69.56,-0.2494,0.0199,0.2693,0.130932,28.08,-342.756613,-342.749182,-342.748238,-342.788212,8
10934,CC12CC1C(O2)C#C,1.7281,71.06,-0.2387,0.0246,0.2633,0.128441,29.372,-346.528377,-346.520683,-346.519739,-346.560109,8
10935,CC12CC1C(O2)C#N,4.2681,65.74,-0.2609,0.0029,0.2637,0.118127,27.317,-362.633974,-362.626637,-362.625693,-362.665522,8
10936,CC12CN1C(C2)C#C,1.8866,74.95,-0.2357,0.0354,0.2711,0.140963,29.987,-326.649777,-326.64199,-326.641046,-326.681558,8
10937,CC12CN1C(C2)C#N,5.0005,69.46,-0.2564,0.0139,0.2703,0.130712,27.896,-342.756543,-342.74912,-342.748176,-342.788146,8
10938,OC12CC1C(C2)C#C,1.763,71.24,-0.2495,0.0517,0.3013,0.129018,29.702,-346.533869,-346.526221,-346.525277,-346.5655,8
10939,OC12CC1C(C2)C#N,2.8068,65.69,-0.2582,0.0277,0.2858,0.11909,27.295,-362.64322,-362.636097,-362.635153,-362.674512,8
10940,CC12CC(C=O)C1N2,2.8512,69.19,-0.2474,-0.0309,0.2166,0.141697,28.575,-363.836015,-363.82832,-363.827376,-363.867956,8
10941,CC12CC(C=O)C1O2,3.589,66.02,-0.2394,-0.024,0.2153,0.128522,28.27,-383.715392,-383.707642,-383.706698,-383.747683,8
10942,CC12CC1C(C2)C=O,3.1903,73.28,-0.2447,-0.0194,0.2253,0.152896,29.532,-347.790089,-347.782206,-347.781262,-347.822483,8
10943,CC12CC1C(O2)C=O,3.0919,65.78,-0.2418,-0.034,0.2078,0.128245,28.334,-383.707881,-383.700114,-383.699169,-383.740387,8
10944,CC12CC1N(C2)C=O,4.2969,71.03,-0.2321,0.0256,0.2577,0.141949,28.477,-363.853021,-363.84534,-363.844396,-363.885091,8
10945,CC12CN1C(C2)C=O,2.7055,68.8,-0.2432,-0.0272,0.216,0.140951,28.725,-363.829937,-363.822183,-363.821238,-363.862219,8
10946,OC12CC1C(C2)C=O,3.6649,65.98,-0.2452,-0.0214,0.2238,0.129111,28.466,-383.712347,-383.704705,-383.703761,-383.744526,8
10947,OC12CC1N(C2)C=O,4.1155,63.57,-0.2346,0.0214,0.2559,0.118266,27.332,-399.77348,-399.766119,-399.765175,-399.805201,8
10948,CN=C1OC2(C)CC12,2.5122,72.72,-0.2455,0.0268,0.2722,0.140898,29.584,-363.83843,-363.830365,-363.829421,-363.87086,8
10949,CC12CC(CO)C1N2,1.2412,71.89,-0.2462,0.074,0.3202,0.165394,31.203,-365.018846,-365.010539,-365.009594,-365.051419,8
10950,CC12CC(CO)C1O2,0.7399,68.21,-0.245,0.0787,0.3237,0.15231,30.764,-384.902023,-384.893709,-384.892765,-384.93468,8
10951,CC12CC1C(CO)C2,1.1143,75.44,-0.2425,0.0798,0.3223,0.176752,32.088,-348.974373,-348.965918,-348.964974,-349.00702,8
10952,CC12CC1C(CO)O2,2.6941,68.04,-0.2392,0.0708,0.31,0.153035,30.334,-384.898524,-384.890528,-384.889583,-384.930727,8
10953,CC12CN1C(CO)C2,2.6488,71.37,-0.2365,0.075,0.3115,0.165303,31.109,-365.016753,-365.008553,-365.007609,-365.049149,8
10954,CCC1CC2(C)CC12,0.2739,82.53,-0.2405,0.0893,0.3298,0.200142,33.376,-313.054045,-313.045364,-313.04442,-313.086847,8
10955,CCC1CC2(C)OC12,1.756,75.34,-0.2424,0.0915,0.3339,0.175757,32.018,-348.98169,-348.973187,-348.972242,-349.01443,8
10956,CCC1CC2(O)CC12,1.1211,74.94,-0.2454,0.0828,0.3282,0.176495,32.253,-348.976321,-348.967932,-348.966987,-349.008835,8
10957,CCC1OC2(C)CC12,1.4674,75.54,-0.2274,0.0888,0.3162,0.175934,32.003,-348.977168,-348.968731,-348.967787,-349.009772,8
10958,CCN1CC2(O)CC12,1.9205,72.33,-0.2031,0.0783,0.2814,0.164445,31.474,-365.008695,-365.000448,-364.999504,-365.041028,8
10959,COC1CC2(C)CC12,1.1506,76.08,-0.2403,0.0874,0.3277,0.176256,31.678,-348.971876,-348.963462,-348.962518,-349.004477,8
10960,COC1CC2(C)NC12,2.2809,72.85,-0.222,0.078,0.2999,0.164672,30.972,-365.00844,-365.000129,-364.999185,-365.041011,8
10961,COC1CC2(C)OC12,2.7077,68.92,-0.2439,0.0817,0.3256,0.151746,30.347,-384.894283,-384.885999,-384.885055,-384.926937,8
10962,COC1CC2(O)CC12,1.3026,68.48,-0.2421,0.0799,0.322,0.152621,30.545,-384.893629,-384.885503,-384.884559,-384.925941,8
10963,OCC1CC2(O)CC12,2.0631,67.9,-0.2472,0.078,0.3252,0.153116,30.956,-384.896571,-384.888411,-384.887467,-384.928912,8
10964,CC12CC(C=C1)C2=O,2.3627,69.69,-0.242,0.0043,0.2463,0.130482,27.111,-346.598499,-346.59154,-346.590596,-346.629324,8
10965,CC12NC(C=C1)C2=O,1.3658,66.52,-0.247,-0.001,0.246,0.119071,26.4,-362.636502,-362.629636,-362.628692,-362.667314,8
10966,CC12OC(C=C1)C2=O,2.1705,62.61,-0.2561,-0.0116,0.2444,0.106118,25.831,-382.51775,-382.510937,-382.509992,-382.548587,8
10967,OC12CC(C=C1)C2=O,2.0156,62.35,-0.2346,-0.0019,0.2327,0.106603,26.072,-382.521049,-382.514215,-382.513271,-382.552044,8
10968,CC12CC(CC1)C2=O,2.8415,71.23,-0.2283,0.0002,0.2285,0.154962,28.227,-347.820486,-347.813263,-347.812319,-347.851566,8
10969,CC12CC(CO1)C2=O,2.4595,64.69,-0.2243,-0.0169,0.2074,0.130446,26.946,-383.734064,-383.72706,-383.726116,-383.764985,8
10970,CC12CC(OC1)C2=O,2.6961,64.34,-0.2256,-0.0185,0.2071,0.130512,26.909,-383.730215,-383.723175,-383.722231,-383.761214,8
10971,CC12CCC(N1)C2=O,3.3056,67.81,-0.237,-0.0081,0.2289,0.143293,27.614,-363.857909,-363.85079,-363.849846,-363.888922,8
10972,CC12CCC(O1)C2=O,2.4603,64.28,-0.2437,-0.0104,0.2333,0.130439,27.049,-383.740538,-383.733439,-383.732495,-383.771628,8
10973,OC12CC(CC1)C2=O,2.1295,63.89,-0.2343,-0.0084,0.2258,0.131554,26.934,-383.745199,-383.738323,-383.737379,-383.775948,8
10974,OC12CC(OC1)C2=O,1.8046,57.1,-0.2314,-0.0279,0.2036,0.107011,25.654,-419.652915,-419.646217,-419.645273,-419.683567,8
10975,CC12CC(C=C1)C2O,1.4335,71.72,-0.2344,0.0035,0.2379,0.154543,28.901,-347.777414,-347.770366,-347.769422,-347.808013,8
10976,CC12NC(C=C1)C2O,0.5233,68.03,-0.231,-0.0024,0.2286,0.143009,28.204,-363.81356,-363.80661,-363.805666,-363.844123,8
10977,CC12OC(C=C1)C2O,1.7314,64.33,-0.2341,0.0042,0.2383,0.129472,28.278,-383.692325,-383.685075,-383.684131,-383.723281,8
10978,CC1C2CC1(C)C=C2,0.2795,79.1,-0.2201,0.02,0.2401,0.17756,30.669,-311.843824,-311.836293,-311.835349,-311.874836,8
10979,CC1C2CC1(O)C=C2,1.0735,71.72,-0.2259,0.0146,0.2405,0.153827,29.608,-347.769856,-347.762526,-347.761581,-347.800743,8
10980,CC1C2OC1(C)C=C2,1.6941,71.42,-0.2314,0.0051,0.2365,0.153105,29.441,-347.766873,-347.75952,-347.758576,-347.797763,8
10981,OC1C2CC1(O)C=C2,1.7762,64.28,-0.2293,0.0106,0.2399,0.130376,28.245,-383.699002,-383.691934,-383.69099,-383.729703,8
10982,CC12CC(CC1)C2O,1.4695,73.73,-0.2475,0.0671,0.3146,0.178514,30.559,-349.004578,-348.996991,-348.996047,-349.035709,8
10983,CC12CC(CO1)C2O,2.7331,67.44,-0.2309,0.0702,0.3011,0.154186,29.141,-384.922303,-384.914956,-384.914012,-384.953252,8
10984,CC12CC(OC1)C2O,1.5648,66.62,-0.2411,0.0836,0.3247,0.15488,28.586,-384.923378,-384.916289,-384.915345,-384.954096,8
10985,CC12CCC(O1)C2O,1.385,66.73,-0.251,0.0838,0.3348,0.15451,28.891,-384.927351,-384.920158,-384.919213,-384.958179,8
10986,CC1C2CC1(C)CC2,0.1219,81.36,-0.2738,0.0848,0.3586,0.201996,31.733,-313.074224,-313.066437,-313.065493,-313.105479,8
10987,CC1C2CC1(C)CO2,1.8068,74.13,-0.2315,0.0778,0.3093,0.177839,30.322,-348.990248,-348.98266,-348.981716,-349.021434,8
10988,CC1C2CC1(C)OC2,1.5394,74.45,-0.23,0.0889,0.3189,0.177654,30.413,-348.994057,-348.986457,-348.985513,-349.025246,8
10989,CC1C2CC1(O)CC2,1.2072,74.03,-0.2493,0.0756,0.325,0.178438,30.599,-349.000619,-348.993048,-348.992104,-349.031747,8
10990,CC1C2CC1(O)CO2,1.3634,66.88,-0.2371,0.0598,0.2969,0.154093,29.257,-384.914409,-384.90701,-384.906066,-384.945505,8
10991,CC1C2CCC1(C)O2,1.6763,73.82,-0.2385,0.0857,0.3242,0.177759,30.474,-349.001002,-348.99337,-348.992426,-349.032234,8
10992,OC1C2CC1(O)CC2,2.3166,66.58,-0.2493,0.0675,0.3168,0.155129,29.169,-384.928423,-384.921254,-384.92031,-384.959134,8
10993,OC1C2CC1(O)CO2,2.2274,59.55,-0.2347,0.0531,0.2878,0.130962,27.744,-420.841165,-420.834225,-420.833281,-420.87174,8
10994,CC12CC1C(=O)C=C2,3.758,70.91,-0.236,-0.0493,0.1867,0.131173,27.076,-346.629018,-346.622089,-346.621145,-346.659801,8
10995,CC12CN1C(=O)C=C2,4.4868,67.32,-0.2506,-0.0528,0.1978,0.119386,26.128,-362.677373,-362.670588,-362.669644,-362.708055,8
10996,CC12NC1C(=O)C=C2,4.1231,67.13,-0.2325,-0.0567,0.1758,0.119445,26.45,-362.663577,-362.656717,-362.655772,-362.694343,8
10997,CC12OC1C(=O)C=C2,3.665,62.99,-0.2433,-0.071,0.1723,0.106525,25.872,-382.544641,-382.537812,-382.536868,-382.57545,8
10998,OC12CC1C(=O)C=C2,4.1794,63.39,-0.2408,-0.0559,0.1849,0.107248,26.042,-382.548032,-382.541356,-382.540411,-382.578574,8
10999,CC12CC1C(=N)OC2,3.3961,70.04,-0.2505,0.0282,0.2788,0.143595,27.738,-363.878418,-363.871258,-363.870314,-363.909515,8
11000,CC12CC1C(=O)CC2,3.3291,72.06,-0.2323,-0.0062,0.2261,0.154584,28.837,-347.83677,-347.829416,-347.828472,-347.86805,8
11001,CC12CC1C(=O)CO2,2.5289,65.27,-0.2357,-0.0198,0.2159,0.129939,27.581,-383.751659,-383.744441,-383.743497,-383.782935,8
11002,CC12CC1C(=O)NC2,3.976,68.45,-0.2351,0.0316,0.2666,0.143822,28.119,-363.903928,-363.896645,-363.895701,-363.935152,8
11003,CC12CC1C(=O)OC2,4.7072,64.56,-0.2597,0.012,0.2717,0.131473,26.757,-383.780383,-383.773375,-383.77243,-383.811402,8
11004,CC12CCC(=O)C1N2,3.0664,68.74,-0.2403,-0.0209,0.2194,0.143182,28.01,-363.878587,-363.871328,-363.870384,-363.909875,8
11005,CC12CCC(=O)C1O2,3.2137,64.69,-0.2392,-0.0271,0.2121,0.130116,27.487,-383.760764,-383.753541,-383.752596,-383.792063,8
11006,CC12CN1C(=N)OC2,4.177,66.23,-0.2549,0.03,0.285,0.13157,26.892,-379.917893,-379.910834,-379.90989,-379.948999,8
11007,CC12CN1C(=O)CC2,4.134,68.06,-0.2477,-0.0059,0.2418,0.142562,28.057,-363.881609,-363.874265,-363.873321,-363.913157,8
11008,CC12CN1C(=O)NC2,4.8887,64.83,-0.2527,0.0355,0.2882,0.13186,27.313,-379.946833,-379.939628,-379.938684,-379.978086,8
11009,CC12CN1C(=O)OC2,5.1444,60.88,-0.273,0.0148,0.2878,0.119558,25.855,-399.822165,-399.815278,-399.814333,-399.853145,8
11010,CC12CNC(=O)C1N2,3.9787,64.87,-0.2427,0.0146,0.2573,0.132381,27.336,-379.945345,-379.938168,-379.937224,-379.976535,8
11011,CC12CNC(=O)C1O2,4.326,61.21,-0.2407,0.0097,0.2504,0.119298,26.843,-399.825649,-399.818507,-399.817563,-399.856828,8
11012,CC12COC(=N)C1N2,3.107,66.65,-0.2573,0.0121,0.2693,0.132223,26.89,-379.92042,-379.913396,-379.912452,-379.951433,8
11013,CC12COC(=N)C1O2,3.6248,62.93,-0.2624,0.0052,0.2676,0.119136,26.366,-399.800711,-399.793717,-399.792772,-399.831749,8
11014,CC12COC(=O)C1N2,3.9447,61.18,-0.2666,-0.0058,0.2609,0.120042,25.935,-399.820875,-399.813997,-399.813053,-399.851817,8
11015,CC12COC(=O)C1O2,4.718,57.43,-0.2621,-0.0127,0.2494,0.106949,25.423,-419.700013,-419.693168,-419.692224,-419.730971,8
11016,OC12CC1C(=N)OC2,3.8299,62.8,-0.2539,0.0233,0.2772,0.119738,26.693,-399.798719,-399.791817,-399.790873,-399.829573,8
11017,OC12CC1C(=O)CC2,4.0152,64.77,-0.236,-0.0105,0.2255,0.130698,27.797,-383.758635,-383.75151,-383.750566,-383.789724,8
11018,OC12CC1C(=O)NC2,4.4706,61.27,-0.2386,0.0261,0.2647,0.120019,27.039,-399.824878,-399.817874,-399.81693,-399.855819,8
11019,OC12CC1C(=O)OC2,4.9958,57.42,-0.2631,0.0067,0.2697,0.107605,25.704,-419.700471,-419.693722,-419.692778,-419.73124,8
11020,CC12CN=C(N)C1O2,1.9449,65.94,-0.2292,0.0173,0.2466,0.131287,28.331,-379.923347,-379.916045,-379.915101,-379.954388,8
11021,CC1=CCC2(C)CC12,0.219,80.92,-0.2151,0.0317,0.2468,0.177314,31.243,-311.883394,-311.875455,-311.874511,-311.915003,8
11022,CC1=CCC2(C)NC12,1.5528,77.43,-0.2202,0.0255,0.2457,0.165788,30.511,-327.923867,-327.916034,-327.91509,-327.955429,8
11023,CC1=CCC2(C)OC12,1.75,73.33,-0.2317,0.0129,0.2446,0.15295,29.906,-347.809568,-347.80178,-347.800836,-347.841144,8
11024,CC1=CCC2(O)CC12,1.2023,73.63,-0.2191,0.0275,0.2466,0.15358,30.164,-347.805815,-347.798155,-347.797211,-347.837146,8
11025,CC12CC1C(O)C=C2,1.8014,72.43,-0.2311,0.0088,0.2398,0.154176,29.821,-347.800189,-347.792618,-347.791674,-347.831467,8
11026,CC12NC1C(O)C=C2,2.7975,68.66,-0.2329,0.0046,0.2374,0.143162,28.57,-363.843179,-363.835954,-363.83501,-363.874168,8
11027,CC12OC1C(O)C=C2,2.3518,64.73,-0.2498,-0.0095,0.2403,0.130193,28.049,-383.726798,-383.719573,-383.718629,-383.757873,8
11028,CC1C=CC2(C)CC12,0.2222,80.1,-0.2229,0.023,0.2459,0.177577,31.073,-311.87637,-311.868542,-311.867598,-311.907822,8
11029,CC1C=CC2(C)NC12,1.5789,76.55,-0.2263,0.0178,0.2441,0.166127,30.28,-327.917504,-327.909806,-327.908862,-327.948877,8
11030,CC1C=CC2(C)OC12,1.7449,72.5,-0.2411,0.0049,0.2459,0.153266,29.646,-347.803634,-347.795981,-347.795036,-347.835048,8
11031,CC1C=CC2(O)CC12,1.2179,72.44,-0.2272,0.0185,0.2457,0.15384,29.983,-347.797928,-347.790372,-347.789428,-347.829124,8
11032,OC1C=CC2(O)CC12,1.422,65.17,-0.2324,0.0066,0.239,0.130239,28.789,-383.718937,-383.711582,-383.710638,-383.750044,8
11033,CC12CC1C(O)CC2,1.6437,73.98,-0.2478,0.0804,0.3282,0.178128,31.278,-349.012126,-349.004264,-349.00332,-349.043685,8
11034,CC12CC1C(O)CO2,1.177,67.31,-0.2291,0.0665,0.2956,0.153592,29.986,-384.927576,-384.919812,-384.918868,-384.95921,8
11035,CC12CCC(O)C1N2,2.9169,70.8,-0.2401,0.0677,0.3077,0.166755,30.408,-365.054935,-365.047167,-365.046223,-365.086507,8
11036,CC12CCC(O)C1O2,2.0328,66.73,-0.2478,0.0797,0.3275,0.153984,29.699,-384.942793,-384.935129,-384.934185,-384.974401,8
11037,CC1CCC2(C)CC12,0.2086,81.6,-0.2524,0.0873,0.3398,0.201598,32.473,-313.087206,-313.0791,-313.078156,-313.118915,8
11038,CC1CCC2(C)OC12,1.7784,74.38,-0.2501,0.0904,0.3405,0.177266,31.103,-349.018917,-349.010913,-349.009969,-349.05072,8
11039,CC1CCC2(O)CC12,1.1813,74.16,-0.2494,0.0835,0.3329,0.177865,31.398,-349.010298,-349.002456,-349.001511,-349.041776,8
11040,CC1COC2(C)CC12,1.3172,74.35,-0.2238,0.0876,0.3114,0.177219,31.174,-349.005611,-348.997637,-348.996693,-349.03733,8
11041,CC1OCC2(C)CC12,1.4852,74.89,-0.2466,0.093,0.3396,0.177367,30.977,-349.011212,-349.003272,-349.002327,-349.042872,8
11042,CC1OCC2(C)NC12,2.8572,71.71,-0.2339,0.0752,0.3092,0.165913,30.187,-365.051879,-365.044039,-365.043095,-365.083541,8
11043,CC1OCC2(C)OC12,2.2499,67.84,-0.2505,0.0919,0.3424,0.153018,29.542,-384.937509,-384.929702,-384.928758,-384.969238,8
11044,CC1OCC2(O)CC12,1.5656,67.55,-0.2466,0.0722,0.3187,0.153666,29.818,-384.932306,-384.924694,-384.92375,-384.963648,8
11045,OC1CCC2(O)CC12,1.8092,67.09,-0.2512,0.0751,0.3263,0.15436,30.171,-384.933617,-384.926005,-384.925061,-384.964967,8
11046,CC12CC(C=C1)C=C2,0.0468,74.96,-0.218,-0.0017,0.2163,0.155632,27.422,-310.662179,-310.655737,-310.654793,-310.692046,8
11047,CC12OC(C=C1)C=C2,1.5868,67.08,-0.2167,-0.0165,0.2002,0.130911,26.399,-346.57921,-346.572878,-346.571934,-346.609044,8
11048,OC12CC(C=C1)C=C2,1.4108,67.31,-0.2241,-0.0056,0.2185,0.131754,26.435,-346.585641,-346.579352,-346.578407,-346.615464,8
11049,CC12CC(CO1)C=C2,1.3398,71.35,-0.2347,0.0123,0.247,0.155583,27.268,-347.809956,-347.803402,-347.802458,-347.840021,8
11050,CC12CCC(C1)C=C2,0.2056,78.23,-0.2318,0.0246,0.2564,0.179876,28.654,-311.888542,-311.881751,-311.880807,-311.918779,8
11051,CC12CCC(O1)C=C2,1.483,70.8,-0.2422,0.0149,0.2571,0.15563,27.333,-347.813527,-347.806917,-347.805973,-347.843695,8
11052,CC12COC(C1)C=C2,1.5777,71.01,-0.2364,0.0102,0.2466,0.155743,27.186,-347.806215,-347.799664,-347.79872,-347.836298,8
11053,CC12COC(O1)C=C2,1.8356,63.52,-0.2444,0.0013,0.2457,0.131485,25.818,-383.734494,-383.728135,-383.72719,-383.764497,8
11054,CC12OCC(O1)C=C2,1.3956,63.82,-0.2426,0.0028,0.2454,0.13132,25.906,-383.737311,-383.73094,-383.729996,-383.767312,8
11055,OC12CCC(C1)C=C2,1.4797,70.62,-0.2377,0.0201,0.2578,0.156188,27.582,-347.812584,-347.806007,-347.805063,-347.842675,8
11056,OC12COC(C1)C=C2,1.4659,63.6,-0.2418,0.0042,0.246,0.132007,26.108,-383.728551,-383.722225,-383.721281,-383.758463,8
11057,CC12CC(CO1)CO2,2.209,66.46,-0.2429,0.0875,0.3304,0.155726,26.966,-384.959049,-384.952385,-384.951441,-384.989418,8
11058,CC12CCC(C1)OC2,1.6257,73.23,-0.2353,0.0773,0.3126,0.179792,28.521,-349.026875,-349.019944,-349.018999,-349.05741,8
11059,CC12CCC(CC1)C2,0.0484,80.19,-0.2809,0.0752,0.3561,0.203923,29.978,-313.105903,-313.098735,-313.097791,-313.13663,8
11060,CC12CCC(CC1)O2,1.3277,72.94,-0.2487,0.0755,0.3243,0.179882,28.62,-349.035383,-349.028383,-349.027438,-349.066105,8
11061,CC12CCC(CO1)C2,1.4775,73.51,-0.2336,0.0805,0.3141,0.179544,28.659,-349.030187,-349.023218,-349.022274,-349.060763,8
11062,CC12CCC(CO1)O2,1.4487,66.07,-0.2474,0.0831,0.3306,0.155721,27.099,-384.962868,-384.956125,-384.955181,-384.993361,8
11063,CC12CCC(OC1)O2,1.8077,65.86,-0.2485,0.0785,0.3271,0.155922,26.979,-384.960508,-384.953796,-384.952852,-384.990973,8
11064,CC12COC(C1)OC2,2.5879,65.87,-0.2466,0.0757,0.3223,0.156072,26.793,-384.953299,-384.946665,-384.945721,-384.983647,8
11065,CC12COC(CO1)C2,1.388,66.54,-0.2392,0.0854,0.3246,0.155548,27.131,-384.948547,-384.941844,-384.9409,-384.978916,8
11066,OC12CCC(C1)OC2,1.5764,65.87,-0.2401,0.0641,0.3042,0.15619,27.407,-384.950042,-384.943361,-384.942417,-384.980369,8
11067,OC12CCC(CC1)C2,1.3239,72.72,-0.2512,0.0739,0.3251,0.180368,28.863,-349.031042,-349.024125,-349.023181,-349.061558,8
11068,OC12COC(C1)OC2,1.8463,58.68,-0.2513,0.0508,0.3022,0.132442,25.647,-420.87426,-420.867904,-420.86696,-420.904366,8
11069,CC12CCC1(C)C2O,1.223,75.7,-0.2293,0.0731,0.3024,0.175732,33.29,-348.982434,-348.973733,-348.972789,-349.01473,8
11070,CC12CCC1(O)C2O,2.0047,68.34,-0.23,0.0601,0.2901,0.152563,31.657,-384.906009,-384.897797,-384.896853,-384.937851,8
11071,CC12COC1(C)C2O,0.8987,68.28,-0.2171,0.0657,0.2828,0.15175,31.771,-384.899225,-384.89077,-384.889826,-384.931386,8
11072,CC12OCC1(O)C2O,2.5659,61.18,-0.2211,0.0442,0.2653,0.128403,30.224,-420.819529,-420.81153,-420.810585,-420.851256,8
11073,CC1C2(C)CCC12C,0.2303,82.84,-0.2318,0.0873,0.3192,0.199373,34.547,-313.059015,-313.050025,-313.049081,-313.091589,8
11074,CC1C2(C)CCC12O,1.1689,75.42,-0.2342,0.0804,0.3147,0.175714,33.445,-348.982528,-348.973752,-348.972808,-349.014969,8
11075,CC1C2(C)COC12C,1.6796,75.57,-0.2233,0.0858,0.309,0.175243,33.063,-348.978761,-348.969936,-348.968992,-349.011347,8
11076,CC1C2(O)COC12C,2.0213,68.31,-0.2241,0.0734,0.2975,0.151713,31.861,-384.900285,-384.891777,-384.890833,-384.932561,8
11077,CC1C2(O)CCC12O,2.216,68.11,-0.2177,0.0734,0.291,0.151933,32.354,-384.902889,-384.894305,-384.893361,-384.935263,8
11078,OC1C2(O)CCC12O,0.4288,60.82,-0.2272,0.0654,0.2926,0.128676,30.902,-420.829988,-420.821826,-420.820882,-420.861885,8
11079,CC12CCC1(C)CC2,0.1261,81.29,-0.2508,0.0801,0.3308,0.199869,33.177,-313.060386,-313.051848,-313.050903,-313.093594,8
11080,CC12CCC1(C)OC2,1.7137,74.24,-0.2354,0.0775,0.3129,0.175943,31.673,-348.987352,-348.979044,-348.9781,-349.019708,8
11081,CC12CCC1(O)CC2,1.1523,74.21,-0.2429,0.0789,0.3218,0.17612,32.181,-348.987333,-348.978909,-348.977965,-349.020508,8
11082,CC12CCC1(O)CO2,2.23,67.23,-0.2371,0.0633,0.3004,0.152142,30.674,-384.912168,-384.903968,-384.903024,-384.944574,8
11083,CC12COC1(C)CO2,1.6478,67.28,-0.24,0.0671,0.3071,0.152137,30.045,-384.911235,-384.903266,-384.902322,-384.943088,8
11084,OC12CCC1(O)CC2,2.0832,67.24,-0.2355,0.0754,0.3109,0.152236,31.216,-384.910184,-384.90192,-384.900976,-384.942775,8
11085,C#CC1CC(C1)C#C,0.3417,77.97,-0.2538,0.0346,0.2884,0.128822,30.383,-309.389938,-309.381872,-309.380927,-309.422438,8
11086,C#CC1CC(C1)C#N,3.6354,72.44,-0.2725,0.0166,0.2891,0.118681,28.204,-325.497776,-325.490088,-325.489144,-325.530112,8
11087,C#CC1CC(N1)C#N,4.3947,68.84,-0.2596,-0.0026,0.2571,0.107355,27.448,-341.534376,-341.526819,-341.525875,-341.566559,8
11088,C#CC1CC(O1)C#C,1.8389,71.2,-0.2584,0.0,0.2584,0.104705,28.672,-345.306827,-345.298922,-345.297978,-345.339795,8
11089,C#CC1CC(O1)C#N,4.2337,65.6,-0.2812,-0.0207,0.2605,0.094406,26.612,-361.411687,-361.404152,-361.403208,-361.444323,8
11090,N#CC1CC(C1)C#N,1.9867,66.84,-0.3227,-0.0033,0.3194,0.108433,26.106,-341.603965,-341.596632,-341.595688,-341.636169,8
11091,N#CC1CC(N1)C#N,1.4973,63.47,-0.2846,-0.0225,0.2621,0.096966,25.457,-357.639066,-357.63185,-357.630906,-357.671067,8
11092,N#CC1CC(O1)C#N,2.312,60.02,-0.3145,-0.0429,0.2716,0.084044,24.612,-377.514314,-377.507124,-377.50618,-377.546743,8
11093,O=CC1CC(C1)C#C,2.2937,72.62,-0.2517,-0.0261,0.2256,0.128702,29.282,-346.567019,-346.558907,-346.557963,-346.600109,8
11094,O=CC1CC(C1)C#N,1.3871,67.02,-0.2655,-0.0403,0.2252,0.118505,27.157,-362.673889,-362.666137,-362.665193,-362.706871,8
11095,O=CC1CC(N1)C#N,4.1785,63.0,-0.2617,-0.0492,0.2125,0.107399,26.116,-378.714913,-378.70746,-378.706516,-378.747339,8
11096,O=CC1CC(O1)C#C,1.732,64.5,-0.2519,-0.0372,0.2146,0.104481,27.569,-382.485567,-382.477642,-382.476697,-382.519007,8
11097,O=CC1CC(O1)C#N,4.0529,59.6,-0.2695,-0.05,0.2196,0.094274,25.402,-398.587729,-398.580211,-398.579267,-398.620918,8
11098,C#CC1CN(C1)C=O,3.7525,70.13,-0.2464,0.0201,0.2665,0.11803,27.979,-362.633822,-362.625811,-362.624867,-362.667396,8
11099,C1C(CN1C=O)C#N,3.4926,64.83,-0.2616,0.0051,0.2667,0.107768,25.888,-378.739148,-378.731495,-378.730551,-378.772595,8
11100,O=CC1CC(C1)C=O,1.1827,67.06,-0.253,-0.0448,0.2081,0.128581,28.117,-383.743899,-383.735769,-383.734825,-383.777724,8
11101,O=CC1CC(N1)C=O,1.4336,62.42,-0.2411,-0.0382,0.2029,0.117547,26.975,-399.788156,-399.780334,-399.779389,-399.821419,8
11102,O=CC1CC(O1)C=O,4.1304,59.57,-0.2517,-0.0461,0.2056,0.104503,26.177,-419.660228,-419.652416,-419.651472,-419.693806,8
11103,C1C(CN1C=O)C=O,3.862,64.32,-0.2496,-0.0414,0.2082,0.118148,26.627,-399.811727,-399.803839,-399.802895,-399.845464,8
11104,CN=C1CC(O1)C#C,1.8745,71.46,-0.2533,0.0097,0.2631,0.117007,28.972,-362.619302,-362.611101,-362.610157,-362.652453,8
11105,CN=C1CC(O1)C#N,2.9085,66.13,-0.2711,-0.012,0.2591,0.106624,26.986,-378.72257,-378.714725,-378.713781,-378.755479,8
11106,CN=C1CC(O1)C=O,3.02,65.55,-0.2555,-0.0401,0.2154,0.116877,27.754,-399.795399,-399.787203,-399.786259,-399.829079,8
11107,CCC1CC(O1)=NC,2.3292,75.41,-0.2446,0.0349,0.2795,0.164367,31.634,-365.070146,-365.061169,-365.060225,-365.104345,8
11108,CN=C1CC(CO)O1,0.8615,68.0,-0.2528,0.0256,0.2784,0.141311,30.032,-400.991004,-400.982448,-400.981503,-401.024814,8
11109,CCC1CC(C1)C#C,0.9084,82.14,-0.2528,0.0514,0.3042,0.176002,33.064,-311.832788,-311.823946,-311.823002,-311.866221,8
11110,CCC1CC(C1)C#N,4.4027,76.56,-0.3021,0.0305,0.3326,0.165902,30.878,-327.941636,-327.933173,-327.932229,-327.974933,8
11111,CCC1CC(N1)C#N,5.0716,73.0,-0.2477,0.0176,0.2653,0.154438,30.242,-343.980062,-343.971722,-343.970778,-344.013187,8
11112,CCC1CC(O1)C#C,1.7142,74.85,-0.2518,0.0249,0.2767,0.152004,31.363,-347.756606,-347.747954,-347.74701,-347.790414,8
11113,CCC1CC(O1)C#N,4.4542,69.41,-0.2769,0.0033,0.2802,0.141745,29.314,-363.862563,-363.854283,-363.853338,-363.896054,8
11114,CCN1CC(C1)C#N,3.7111,74.08,-0.2341,0.0242,0.2583,0.154218,29.822,-343.977789,-343.969527,-343.968583,-344.010838,8
11115,COC1CC(C1)C#C,0.9078,74.76,-0.2463,0.0504,0.2967,0.152063,31.384,-347.749126,-347.740527,-347.739583,-347.782566,8
11116,COC1CC(C1)C#N,3.6627,69.56,-0.2641,0.0308,0.2949,0.141907,29.238,-363.857685,-363.849462,-363.848518,-363.89095,8
11117,OCC1CC(C1)C#C,1.7306,74.89,-0.2531,0.0499,0.303,0.152536,31.78,-347.753545,-347.744924,-347.74398,-347.786827,8
11118,OCC1CC(C1)C#N,4.9825,69.39,-0.2798,0.029,0.3088,0.142449,29.573,-363.862245,-363.854018,-363.853073,-363.895355,8
11119,OCC1CC(N1)C#N,5.8908,65.87,-0.2479,0.0165,0.2645,0.131156,28.806,-379.900713,-379.892679,-379.891734,-379.933511,8
11120,OCC1CC(O1)C#C,2.4149,67.49,-0.2564,0.0134,0.2698,0.129161,29.598,-383.678154,-383.669994,-383.669049,-383.71135,8
11121,OCC1CC(O1)C#N,3.5396,62.08,-0.2746,-0.0081,0.2665,0.118736,27.655,-399.783042,-399.775184,-399.77424,-399.816189,8
11122,CCC1CC(C1)C=O,3.1354,76.41,-0.244,-0.0176,0.2264,0.175835,31.91,-349.010843,-349.001948,-349.001004,-349.045093,8
11123,CCC1CC(O1)C=O,2.1374,68.76,-0.2427,-0.0303,0.2124,0.151763,30.259,-384.935917,-384.927235,-384.926291,-384.97031,8
11124,CCC1CN(C1)C=O,4.4213,74.51,-0.2381,0.0284,0.2664,0.165248,30.588,-365.079259,-365.070452,-365.069508,-365.114166,8
11125,COC1CC(C1)C=O,2.8786,69.88,-0.2487,-0.021,0.2276,0.151926,30.289,-384.926844,-384.918218,-384.917274,-384.960796,8
11126,COC1CN(C1)C=O,4.8966,68.15,-0.2413,0.0246,0.2659,0.141236,28.994,-400.993126,-400.984576,-400.983632,-401.027708,8
11127,OCC1CC(C1)C=O,3.1956,69.47,-0.2454,-0.0218,0.2236,0.152567,30.522,-384.931331,-384.922736,-384.921792,-384.965227,8
11128,OCC1CC(O1)C=O,1.3214,61.36,-0.2506,-0.0374,0.2132,0.128836,28.57,-420.85711,-420.848881,-420.847937,-420.891016,8
11129,C1C(CN1C=O)CO,4.2563,67.33,-0.239,0.0278,0.2668,0.141864,29.27,-400.999723,-400.991159,-400.990215,-401.034337,8
11130,CCC1CC(C1)OC,1.055,79.25,-0.2427,0.0859,0.3286,0.199259,33.991,-350.191571,-350.182239,-350.181295,-350.225818,8
11131,CCC1CC(CC)C1,0.076,86.22,-0.2768,0.0888,0.3656,0.223179,35.627,-314.276853,-314.267264,-314.266319,-314.311385,8
11132,CCC1CC(CC)O1,1.4671,78.97,-0.2394,0.0879,0.3273,0.199324,34.021,-350.206204,-350.196836,-350.195892,-350.240839,8
11133,CCC1CC(CO)C1,1.2217,79.08,-0.2606,0.0774,0.338,0.199779,34.332,-350.197067,-350.187699,-350.186755,-350.231443,8
11134,CCC1CC(CO)O1,2.5687,71.41,-0.2462,0.0716,0.3177,0.176536,32.257,-386.127953,-386.119076,-386.118132,-386.162097,8
11135,COC1CC(C1)OC,0.3662,72.84,-0.2411,0.0812,0.3223,0.175282,32.373,-386.107357,-386.098286,-386.097342,-386.141404,8
11136,COC1CC(CO)C1,1.6861,72.53,-0.2444,0.076,0.3204,0.175883,32.7,-386.113523,-386.104401,-386.103457,-386.147729,8
11137,OCC1CC(CO)C1,1.8134,71.99,-0.2604,0.0731,0.3335,0.176362,33.045,-386.117347,-386.108194,-386.10725,-386.151591,8
11138,OCC1CC(CO)O1,2.1763,64.02,-0.2543,0.0541,0.3085,0.153507,30.674,-422.04913,-422.040646,-422.039701,-422.082925,8
11139,N=C1OC(C=C1)C#C,3.068,68.44,-0.2563,-0.0375,0.2188,0.095493,25.698,-361.443065,-361.436211,-361.435267,-361.474265,8
11140,[NH2+]=C1O[C-](C=C1)C#N,6.2506,68.57,-0.2112,-0.0269,0.1844,0.085426,25.183,-377.565539,-377.558737,-377.557793,-377.596462,8
11141,O=C1CC(C=C1)C#C,3.0388,70.13,-0.2435,-0.0521,0.1914,0.106723,26.734,-345.403191,-345.396017,-345.395073,-345.434983,8
11142,O=C1CC(C=C1)C#N,2.9462,64.83,-0.2618,-0.07,0.1918,0.096479,24.636,-361.509419,-361.502624,-361.50168,-361.540982,8
11143,O=C1NC(C=C1)C#C,3.8073,65.98,-0.2505,-0.0357,0.2148,0.095656,26.268,-361.467361,-361.460299,-361.459355,-361.49884,8
11144,O=C1OC(C=C1)C#C,4.5306,62.39,-0.2753,-0.0525,0.2227,0.083354,24.692,-381.344039,-381.337348,-381.336404,-381.375136,8
11145,N=C1CN=C(N1)C#C,3.621,70.32,-0.2349,-0.0439,0.191,0.095891,26.514,-357.631921,-357.624752,-357.623807,-357.663379,8
11146,N=C1CN=C(N1)C#N,2.5729,64.29,-0.258,-0.0701,0.1879,0.085342,24.631,-373.731295,-373.724438,-373.723494,-373.7626,8
11147,C#CC1=CNC(=O)C1,2.6554,71.97,-0.2115,-0.0296,0.1819,0.09535,26.768,-361.482406,-361.475279,-361.474335,-361.513688,8
11148,C1C(=CNC1=O)C#N,3.5915,65.32,-0.2432,-0.0534,0.1898,0.085316,24.397,-377.587813,-377.581121,-377.580177,-377.618883,8
11149,C#CC1=CCC(=O)C1,2.2653,73.35,-0.2408,-0.0318,0.209,0.105875,27.247,-345.408733,-345.40143,-345.400486,-345.440552,8
11150,C1C=C(CC1=O)C#N,2.7311,66.79,-0.2654,-0.0571,0.2083,0.095624,25.119,-361.512854,-361.505918,-361.504973,-361.5445,8
11151,C#CC1=CCC(=O)N1,3.1285,70.12,-0.22,-0.0364,0.1836,0.095062,26.809,-361.479296,-361.472146,-361.471202,-361.510638,8
11152,C1C=C(NC1=O)C#N,2.1411,63.86,-0.2466,-0.0616,0.185,0.084672,24.759,-377.580878,-377.574071,-377.573127,-377.612074,8
11153,C#CC1=NCC(=O)N1,2.9044,64.87,-0.2539,-0.0523,0.2016,0.083899,25.312,-377.535723,-377.528858,-377.527914,-377.566843,8
11154,C#CC1=NCC(=O)O1,2.1429,60.89,-0.2812,-0.0617,0.2195,0.071492,23.905,-397.409737,-397.403154,-397.40221,-397.440657,8
11155,N=C1OCC(=C1)C#C,3.2492,75.17,-0.2448,-0.0615,0.1833,0.095785,25.761,-361.456419,-361.449522,-361.448578,-361.48752,8
11156,N=C1OCC(=C1)C#N,2.088,68.1,-0.2715,-0.0872,0.1843,0.085465,23.673,-377.55738,-377.55084,-377.549896,-377.588313,8
11157,C#CC1=CC(=O)CC1,3.6356,76.83,-0.241,-0.07,0.1711,0.106805,26.809,-345.416484,-345.40924,-345.408296,-345.448222,8
11158,C1CC(=O)C=C1C#N,2.435,69.27,-0.2631,-0.0948,0.1684,0.096422,24.789,-361.517779,-361.510872,-361.509928,-361.549374,8
11159,C#CC1=CC(=O)NC1,4.132,71.61,-0.2486,-0.0578,0.1909,0.09565,26.454,-361.481296,-361.47407,-361.473125,-361.512925,8
11160,N=C1CC(CO1)C#C,2.6137,68.76,-0.2627,0.0205,0.2832,0.119403,27.392,-362.650288,-362.642959,-362.642015,-362.682023,8
11161,N=C1CC(CO1)C#N,4.2676,62.79,-0.2755,0.0012,0.2767,0.109047,25.224,-378.754559,-378.747606,-378.746662,-378.786247,8
11162,N=C1CCC(O1)C#C,2.9421,67.91,-0.2616,0.0221,0.2837,0.119305,27.293,-362.649501,-362.642234,-362.64129,-362.681259,8
11163,N=C1CCC(O1)C#N,3.552,62.93,-0.2824,0.0017,0.2841,0.108807,25.357,-378.753966,-378.747019,-378.746075,-378.785588,8
11164,N=C1COC(O1)C#C,1.8403,60.53,-0.2735,0.0095,0.283,0.095135,25.679,-398.56678,-398.55974,-398.558796,-398.598435,8
11165,N=C1COC(O1)C#N,2.4046,55.72,-0.2964,-0.0107,0.2858,0.084543,23.844,-414.668982,-414.66224,-414.661296,-414.700493,8
11166,N=C1NC(CO1)C#C,3.3138,64.61,-0.2366,0.0221,0.2587,0.108362,26.648,-378.702343,-378.695205,-378.69426,-378.733917,8
11167,N=C1NC(CO1)C#N,3.6249,59.78,-0.2557,0.0009,0.2566,0.097832,24.75,-394.806673,-394.799852,-394.798908,-394.838091,8
11168,N=C1OCC(O1)C#C,4.1366,61.04,-0.259,0.0083,0.2673,0.095579,25.472,-398.576323,-398.56932,-398.568375,-398.608012,8
11169,N=C1OCC(O1)C#N,4.5939,56.17,-0.2795,-0.014,0.2655,0.085078,23.552,-414.678492,-414.671819,-414.670875,-414.710001,8
11170,O=C1CC(CN1)C#C,3.3382,67.51,-0.2434,0.0276,0.271,0.119703,27.758,-362.676625,-362.669203,-362.668259,-362.708422,8
11171,O=C1CC(CN1)C#N,2.9458,62.44,-0.2607,0.0109,0.2717,0.109444,25.676,-378.78298,-378.775917,-378.774973,-378.814608,8
11172,O=C1CC(CO1)C#C,3.804,63.43,-0.2671,0.0051,0.2722,0.107264,26.422,-382.552229,-382.545062,-382.544118,-382.583868,8
11173,O=C1CC(CO1)C#N,1.4464,58.46,-0.2888,-0.0118,0.277,0.096959,24.37,-398.657221,-398.650405,-398.649461,-398.688699,8
11174,O=C1CCC(C1)C#C,2.6372,69.49,-0.2399,-0.0184,0.2215,0.130019,28.506,-346.606448,-346.598917,-346.597972,-346.638532,8
11175,O=C1CCC(C1)C#N,3.9931,64.53,-0.2558,-0.0336,0.2222,0.119722,26.452,-362.713622,-362.706432,-362.705488,-362.745571,8
11176,O=C1CCC(N1)C#C,3.4532,66.75,-0.2437,0.0214,0.2652,0.119674,27.64,-362.675655,-362.668274,-362.66733,-362.707572,8
11177,O=C1CCC(O1)C#C,4.1984,62.76,-0.269,0.0079,0.2768,0.107131,26.337,-382.551415,-382.544295,-382.543351,-382.58309,8
11178,O=C1CCC(O1)C#N,4.5518,57.88,-0.2888,-0.011,0.2778,0.096619,24.414,-398.65506,-398.648254,-398.647309,-398.686613,8
11179,O=C1CNC(C1)C#C,2.5975,66.15,-0.2428,-0.0217,0.2212,0.118777,27.761,-362.643539,-362.636137,-362.635193,-362.67547,8
11180,O=C1CNC(C1)C#N,3.168,61.28,-0.2619,-0.0373,0.2246,0.108363,25.807,-378.749899,-378.742818,-378.741873,-378.781693,8
11181,O=C1COC(C1)C#C,1.685,62.53,-0.2487,-0.0298,0.2189,0.10589,26.911,-382.520362,-382.513066,-382.512122,-382.552295,8
11182,O=C1COC(C1)C#N,3.0454,57.72,-0.2671,-0.0466,0.2205,0.09546,24.965,-398.624994,-398.61801,-398.617066,-398.656812,8
11183,O=C1COC(O1)C#C,2.7972,55.7,-0.2822,-0.0063,0.276,0.08291,24.719,-418.467533,-418.46064,-418.459696,-418.499117,8
11184,O=C1COC(O1)C#N,2.9868,50.97,-0.3043,-0.0273,0.277,0.072328,22.888,-434.568646,-434.562061,-434.561117,-434.600056,8
11185,O=C1NC(CO1)C#C,4.6049,59.45,-0.2723,0.0146,0.2869,0.096391,25.53,-398.609525,-398.602547,-398.601602,-398.641065,8
11186,O=C1NCC(N1)C#C,3.7572,63.17,-0.2518,0.0271,0.2788,0.108849,26.865,-378.73225,-378.725082,-378.724138,-378.763741,8
11187,O=C1NCC(N1)C#N,4.3166,58.3,-0.2687,0.006,0.2747,0.098396,24.916,-394.837229,-394.830394,-394.82945,-394.868548,8
11188,O=C1NCC(O1)C#C,4.8037,60.28,-0.2682,0.0098,0.278,0.096147,25.717,-398.609447,-398.602419,-398.601475,-398.640965,8
11189,O=C1NCC(O1)C#N,4.8246,55.27,-0.2869,-0.0135,0.2735,0.085674,23.794,-414.71188,-414.705162,-414.704217,-414.743292,8
11190,O=C1OCC(O1)C#C,4.9646,56.08,-0.2942,-0.0002,0.294,0.083689,24.299,-418.484351,-418.477512,-418.476567,-418.516061,8
11191,O=C1OCC(O1)C#N,4.6964,51.3,-0.3177,-0.0237,0.294,0.073188,22.388,-434.585489,-434.578976,-434.578032,-434.61702,8
11192,N=C1OCC(C=O)=C1,0.3271,67.47,-0.2641,-0.0948,0.1693,0.096101,24.445,-398.632143,-398.625328,-398.624384,-398.663482,8
11193,C1CC(=O)C=C1C=O,0.5692,68.12,-0.254,-0.0996,0.1544,0.106946,25.606,-382.59093,-382.58373,-382.582786,-382.622992,8
11194,N=C1CN=C(N1)C=O,3.7117,63.38,-0.2462,-0.0877,0.1586,0.095612,25.562,-394.802386,-394.795153,-394.794209,-394.83432,8
11195,C1C=C(CC1=O)C=O,3.3768,66.35,-0.2537,-0.0691,0.1847,0.106166,25.886,-382.587232,-382.58005,-382.579106,-382.619259,8
11196,C1C=C(NC1=O)C=O,3.5942,63.96,-0.2389,-0.077,0.1619,0.09561,25.231,-398.660498,-398.653589,-398.652645,-398.691875,8
11197,C1C(=CNC1=O)C=O,4.321,65.74,-0.2413,-0.0598,0.1815,0.095968,25.048,-398.66427,-398.657383,-398.656439,-398.695638,8
11198,C1C(=O)NC(=N1)C=O,2.0775,57.91,-0.2627,-0.0942,0.1685,0.083617,24.385,-414.706037,-414.6991,-414.698156,-414.737642,8
11199,C1C(=O)OC(=N1)C=O,0.7636,53.54,-0.2851,-0.1017,0.1834,0.071329,22.996,-434.582126,-434.575484,-434.57454,-434.613476,8
11200,[NH2+]=C1O[C-](C=O)C=C1,5.2676,69.6,-0.2077,-0.0399,0.1678,0.096207,25.802,-398.643887,-398.636929,-398.635985,-398.675032,8
11201,O=CC1CC(=O)C=C1,2.6835,64.65,-0.2496,-0.0553,0.1943,0.106588,25.508,-382.581994,-382.574811,-382.573867,-382.614383,8
11202,N=C1CC(CO1)C=O,2.2392,63.07,-0.2622,-0.0362,0.226,0.119137,26.277,-399.826346,-399.818919,-399.817975,-399.859041,8
11203,N=C1CCC(O1)C=O,4.244,62.69,-0.2569,-0.0389,0.2179,0.119154,26.095,-399.827614,-399.820373,-399.819429,-399.859791,8
11204,N=C1COC(O1)C=O,1.0086,56.57,-0.2614,-0.0524,0.209,0.094657,24.934,-435.74531,-435.738037,-435.737093,-435.778022,8
11205,N=C1NC(CO1)C=O,4.5172,59.45,-0.2394,-0.0469,0.1926,0.108115,25.479,-415.881901,-415.8748,-415.873856,-415.913798,8
11206,N=C1OCC(O1)C=O,2.6155,55.47,-0.2632,-0.0556,0.2076,0.09537,24.431,-435.756849,-435.749838,-435.748894,-435.789019,8
11207,O=CC1CC(=O)CN1,2.4341,61.11,-0.2397,-0.0408,0.1989,0.118619,26.545,-399.824021,-399.816658,-399.815714,-399.856342,8
11208,O=CC1CC(=O)CO1,2.3105,57.45,-0.2549,-0.0478,0.2071,0.105583,25.858,-419.700088,-419.692741,-419.691796,-419.732697,8
11209,O=CC1CCC(=O)C1,1.7309,66.18,-0.2474,-0.0309,0.2165,0.129834,27.461,-383.785617,-383.778021,-383.777077,-383.818324,8
11210,O=CC1CCC(=O)N1,4.4496,62.4,-0.2481,-0.0404,0.2077,0.119395,26.614,-399.855995,-399.848579,-399.847634,-399.888304,8
11211,O=CC1CCC(=O)O1,2.5286,57.35,-0.2706,-0.0499,0.2207,0.106866,25.297,-419.731473,-419.724313,-419.723369,-419.763767,8
11212,O=CC1CNC(=O)C1,2.9921,62.12,-0.2507,-0.0328,0.2179,0.119499,26.6,-399.853266,-399.845746,-399.844802,-399.886068,8
11213,O=CC1CNC(=O)N1,5.1737,58.04,-0.2543,-0.0429,0.2115,0.108671,25.62,-415.91262,-415.905528,-415.904584,-415.944375,8
11214,O=CC1CNC(=O)O1,3.2891,54.14,-0.2718,-0.0505,0.2213,0.096024,24.601,-435.790242,-435.783232,-435.782288,-435.822224,8
11215,O=CC1COC(=O)C1,2.4794,58.05,-0.2683,-0.0427,0.2256,0.106954,25.333,-419.728054,-419.720764,-419.71982,-419.760779,8
11216,O=CC1COC(=O)N1,5.394,54.4,-0.269,-0.0529,0.2161,0.096206,24.34,-435.789161,-435.782244,-435.7813,-435.820974,8
11217,O=CC1COC(=O)O1,3.59,50.62,-0.284,-0.0621,0.2219,0.083483,23.26,-455.66435,-455.657522,-455.656578,-455.696451,8
11218,O=CC1OCC(=O)O1,2.1764,51.96,-0.2752,-0.0595,0.2157,0.082436,23.959,-455.646208,-455.639106,-455.638162,-455.678848,8
11219,C1CN(CC1=O)C=O,3.8348,63.2,-0.2511,-0.036,0.215,0.119315,26.181,-399.851389,-399.844054,-399.84311,-399.883793,8
11220,CC1=CC(CC1)C#C,1.1395,80.82,-0.2342,0.0244,0.2587,0.15322,30.926,-310.657323,-310.649124,-310.64818,-310.689791,8
11221,CC1=CC(CC1)C#N,4.631,75.31,-0.2531,0.0068,0.2598,0.143068,28.775,-326.766583,-326.758749,-326.757805,-326.798921,8
11222,CC1=CC(NC1)C#N,3.714,71.41,-0.238,0.0001,0.2381,0.13158,28.226,-342.802506,-342.794746,-342.793802,-342.834766,8
11223,CC1=CC(OC1)C#C,2.0882,73.32,-0.2409,0.0131,0.254,0.128927,29.367,-346.572754,-346.564707,-346.563762,-346.60537,8
11224,CC1=CC(OC1)C#N,4.8919,67.94,-0.2612,-0.0068,0.2544,0.118717,27.296,-362.679876,-362.672214,-362.67127,-362.712204,8
11225,CC1=NC(CO1)C#C,1.3958,68.33,-0.2519,0.0188,0.2708,0.118138,28.159,-362.649422,-362.641535,-362.640591,-362.682304,8
11226,NC1=NC(CN1)C#N,6.1499,63.64,-0.2357,0.0246,0.2604,0.110225,26.557,-374.932397,-374.925164,-374.92422,-374.964258,8
11227,NC1=NC(CO1)C#C,1.8531,64.73,-0.2309,0.0376,0.2685,0.107775,27.728,-378.705633,-378.698088,-378.697143,-378.738031,8
11228,NC1=NC(CO1)C#N,4.4908,59.49,-0.2494,0.0184,0.2678,0.097463,25.702,-394.81331,-394.806116,-394.805172,-394.845486,8
11229,CC1=CC(CC1)C=O,3.3608,76.01,-0.2359,-0.0217,0.2141,0.153297,29.635,-347.836972,-347.828778,-347.827834,-347.870172,8
11230,CC1=CC(OC1)C=O,3.5588,68.41,-0.2283,-0.0253,0.203,0.12892,28.056,-383.752119,-383.744194,-383.74325,-383.784911,8
11231,CC1=CN(CC1)C=O,4.122,76.22,-0.2033,0.003,0.2063,0.14271,28.574,-363.908366,-363.900293,-363.899348,-363.941734,8
11232,CC1=NC(CO1)C=O,1.9702,62.86,-0.2445,-0.031,0.2136,0.118279,26.835,-399.832089,-399.82435,-399.823406,-399.864945,8
11233,NC1=NC(CO1)C=O,2.1979,59.25,-0.2271,-0.024,0.2031,0.107916,26.444,-415.888696,-415.881288,-415.880344,-415.921047,8
11234,CC1=CCC(C1)C#C,0.9136,80.46,-0.2326,0.0273,0.2599,0.153196,30.904,-310.658209,-310.650032,-310.649088,-310.690672,8
11235,CC1=CCC(C1)C#N,4.3281,75.11,-0.2479,0.0129,0.2607,0.143071,28.742,-326.767307,-326.759504,-326.75856,-326.799617,8
11236,CC1=NCC(O1)C#C,0.9587,68.42,-0.2495,0.0179,0.2674,0.118053,28.147,-362.650759,-362.642927,-362.641983,-362.683498,8
11237,CC1=NCC(O1)C#N,3.1796,63.31,-0.2706,-0.0034,0.2671,0.107708,26.109,-378.755457,-378.748,-378.747056,-378.787893,8
11238,NC1=NCC(N1)C#N,4.1637,63.29,-0.2331,0.0109,0.244,0.110185,26.524,-374.931661,-374.92447,-374.923525,-374.963366,8
11239,NC1=NCC(O1)C#C,1.3998,64.64,-0.2274,0.0212,0.2486,0.107722,27.657,-378.706477,-378.698977,-378.698032,-378.738877,8
11240,NC1=NCC(O1)C#N,2.9939,59.59,-0.2451,0.0006,0.2457,0.097353,25.66,-394.811561,-394.804441,-394.803497,-394.843489,8
11241,CC1=CCC(C1)C=O,3.0313,75.36,-0.239,-0.0177,0.2213,0.153215,29.63,-347.836752,-347.828585,-347.827641,-347.869922,8
11242,CC1=CCN(C1)C=O,4.4375,72.49,-0.2332,0.0117,0.2449,0.14252,28.464,-363.905923,-363.897966,-363.897022,-363.938724,8
11243,CC1=NCC(O1)C=O,2.2307,62.85,-0.2484,-0.0325,0.216,0.118044,26.827,-399.828991,-399.821299,-399.820355,-399.86168,8
11244,CC1CC(C=O)C=C1,3.0487,74.8,-0.2418,-0.0254,0.2164,0.153476,29.386,-347.830403,-347.822381,-347.821437,-347.863507,8
11245,CC1CN(C=O)C=C1,3.9338,74.06,-0.2115,-0.003,0.2085,0.143042,28.29,-363.902587,-363.894794,-363.89385,-363.935419,8
11246,CC1CN(C=O)C=N1,3.6389,69.12,-0.2444,-0.0226,0.2218,0.131605,27.168,-379.964518,-379.956862,-379.955917,-379.997335,8
11247,CC1OC(C=O)C=C1,3.0366,67.12,-0.2336,-0.0305,0.203,0.129125,27.859,-383.750688,-383.743007,-383.742063,-383.782997,8
11248,OC1CC(C=O)C=C1,1.7262,67.26,-0.2481,-0.0347,0.2134,0.130059,28.075,-383.754152,-383.746411,-383.745467,-383.787273,8
11249,OC1CN(C=O)C=C1,1.9997,66.79,-0.2275,-0.0168,0.2106,0.119666,26.979,-399.828396,-399.821,-399.820056,-399.860438,8
11250,CC1CC(C=C1)C#C,0.8818,79.53,-0.2439,0.0174,0.2613,0.153493,30.626,-310.650187,-310.642132,-310.641188,-310.682642,8
11251,CC1CC(C=C1)C#N,4.1706,73.88,-0.2652,-0.0022,0.2629,0.143342,28.45,-326.759399,-326.751737,-326.750793,-326.791669,8
11252,CC1NC(C=C1)C#N,3.4247,70.91,-0.2409,-0.0066,0.2344,0.131693,28.045,-342.798404,-342.790832,-342.789888,-342.830443,8
11253,CC1OC(C=C1)C#C,1.6287,72.66,-0.2464,0.0068,0.2532,0.129072,29.171,-346.571037,-346.563208,-346.562263,-346.603376,8
11254,CC1OC(C=C1)C#N,4.5537,67.28,-0.2675,-0.0134,0.2541,0.118805,27.115,-362.67789,-362.670425,-362.669481,-362.709993,8
11255,CN1CC(N=C1)C#N,5.9645,67.65,-0.2337,0.0047,0.2384,0.120418,26.588,-358.860774,-358.853223,-358.852279,-358.893058,8
11256,OC1CC(C=C1)C#C,1.1849,72.05,-0.2509,0.0013,0.2522,0.130162,29.306,-346.574733,-346.566996,-346.566052,-346.606863,8
11257,OC1CC(C=C1)C#N,3.2623,66.76,-0.2744,-0.017,0.2575,0.11995,27.174,-362.682758,-362.675389,-362.674445,-362.714749,8
11258,CC1CC=C(C1)C#C,0.817,83.79,-0.2231,-0.014,0.2091,0.15348,30.751,-310.662426,-310.654363,-310.653419,-310.694705,8
11259,CC1CC=C(C1)C#N,4.627,77.08,-0.2589,-0.039,0.2199,0.143383,28.534,-326.768661,-326.760988,-326.760044,-326.800755,8
11260,CC1CN=C(N1)C#N,5.1068,68.35,-0.2461,-0.0465,0.1996,0.120435,27.114,-358.869698,-358.862288,-358.861344,-358.901486,8
11261,CC1CN=C(O1)C#C,1.6275,70.73,-0.2453,-0.0279,0.2174,0.118297,27.901,-362.648619,-362.640954,-362.64001,-362.681026,8
11262,CC1CN=C(O1)C#N,5.1896,64.72,-0.274,-0.0548,0.2192,0.107874,25.969,-378.748845,-378.741523,-378.740579,-378.781017,8
11263,CN1CC=C(C1)C#N,4.3342,74.47,-0.2223,-0.0447,0.1776,0.131277,27.657,-342.798452,-342.790836,-342.789891,-342.830425,8
11264,OC1CC=C(C1)C#C,1.1275,76.21,-0.2324,-0.0226,0.2098,0.130018,29.374,-346.58703,-346.579365,-346.578421,-346.618876,8
11265,OC1CC=C(C1)C#N,5.5139,69.85,-0.2626,-0.04,0.2226,0.119716,27.251,-362.6918,-362.68443,-362.683486,-362.723633,8
11266,CC1CC(C=O)=CN1,5.4216,75.91,-0.2063,-0.0267,0.1796,0.143023,28.791,-363.896283,-363.888513,-363.887569,-363.928521,8
11267,CC1CC=C(C1)C=O,3.4374,76.76,-0.2466,-0.0528,0.1939,0.153809,29.325,-347.841573,-347.833641,-347.832697,-347.874067,8
11268,CC1CN=C(N1)C=O,2.731,67.85,-0.2318,-0.0673,0.1646,0.131321,27.757,-379.949094,-379.941507,-379.940563,-379.981136,8
11269,CC1CN=C(O1)C=O,4.2403,63.76,-0.2608,-0.0742,0.1867,0.118251,26.879,-399.822385,-399.814697,-399.813753,-399.855151,8
11270,OC1CC=C(C1)C=O,4.5189,69.58,-0.2477,-0.0537,0.1941,0.130203,28.025,-383.764796,-383.757175,-383.756231,-383.797019,8
11271,CC1CCC(=C1)C#C,0.7874,84.59,-0.2236,-0.0147,0.2089,0.153491,30.797,-310.662474,-310.654359,-310.653415,-310.694799,8
11272,CC1CCC(=C1)C#N,4.6174,77.75,-0.259,-0.0394,0.2196,0.143406,28.577,-326.768656,-326.760928,-326.759984,-326.800809,8
11273,CC1CNC(=N1)C#N,4.8916,69.27,-0.246,-0.0474,0.1986,0.120451,27.168,-358.869644,-358.862163,-358.861219,-358.901535,8
11274,CC1COC(=N1)C#C,1.2715,71.4,-0.2463,-0.0294,0.217,0.118341,27.92,-362.646305,-362.638574,-362.637629,-362.678834,8
11275,CC1COC(=N1)C#N,5.022,65.28,-0.275,-0.0562,0.2188,0.107936,25.985,-378.74634,-378.738953,-378.738009,-378.778637,8
11276,CC1OCC(=C1)C#C,1.1536,77.51,-0.2307,-0.0255,0.2051,0.129203,29.287,-346.582582,-346.574628,-346.573684,-346.615016,8
11277,CC1OCC(=C1)C#N,3.4467,70.99,-0.2571,-0.0515,0.2056,0.11902,27.114,-362.68677,-362.679188,-362.678243,-362.719053,8
11278,OC1CCC(=C1)C#C,1.3638,76.57,-0.2373,-0.0283,0.209,0.130217,29.444,-346.586368,-346.578545,-346.577601,-346.618589,8
11279,OC1CCC(=C1)C#N,4.1095,70.16,-0.2678,-0.0462,0.2216,0.119785,27.406,-362.690273,-362.682758,-362.681814,-362.722317,8
11280,CC1CC(CO1)C#C,0.8997,74.12,-0.2514,0.0516,0.303,0.153535,30.504,-347.78253,-347.774333,-347.773389,-347.815898,8
11281,CC1CC(CO1)C#N,3.3114,68.91,-0.2735,0.0311,0.3046,0.143395,28.374,-363.890511,-363.882712,-363.881768,-363.923411,8
11282,CC1CCC(C1)C#C,0.8844,81.14,-0.253,0.058,0.311,0.177282,32.22,-311.859389,-311.850896,-311.849952,-311.8933,8
11283,CC1CCC(C1)C#N,4.3003,75.72,-0.3071,0.0381,0.3452,0.167206,30.036,-327.968826,-327.96073,-327.959786,-328.002383,8
11284,CC1CCC(N1)C#N,5.1209,72.27,-0.242,0.0305,0.2725,0.155652,29.59,-344.00698,-343.998962,-343.998018,-344.040385,8
11285,CC1CCC(O1)C#C,1.5881,73.82,-0.2507,0.0376,0.2883,0.153217,30.599,-347.782284,-347.774028,-347.773084,-347.816018,8
11286,CC1CCC(O1)C#N,4.3278,68.5,-0.2786,0.0171,0.2957,0.143022,28.527,-363.889624,-363.881741,-363.880797,-363.922771,8
11287,CC1CNC(C1)C#N,3.1628,71.48,-0.2391,0.0311,0.2702,0.155802,29.45,-344.006512,-343.998463,-343.997519,-344.039543,8
11288,CC1COC(C1)C#C,1.835,73.12,-0.2503,0.0414,0.2917,0.153259,30.527,-347.777624,-347.769364,-347.76842,-347.81071,8
11289,CC1COC(C1)C#N,4.3531,68.01,-0.2751,0.0217,0.2968,0.143025,28.491,-363.884956,-363.877071,-363.876126,-363.91771,8
11290,CC1COC(O1)C#C,1.5854,65.95,-0.2598,0.0338,0.2935,0.129382,28.818,-383.703372,-383.695402,-383.694458,-383.736312,8
11291,CC1COC(O1)C#N,3.9758,61.02,-0.2896,0.0142,0.3038,0.118936,26.932,-399.80895,-399.801299,-399.800355,-399.841622,8
11292,CC1OCC(O1)C#C,0.8302,66.97,-0.2605,0.0274,0.2879,0.129248,28.972,-383.707969,-383.700001,-383.699057,-383.740867,8
11293,CC1OCC(O1)C#N,3.1298,61.88,-0.2878,0.0053,0.293,0.118942,26.942,-399.813469,-399.805858,-399.804914,-399.846121,8
11294,CN1CCC(C1)C#N,3.5662,71.56,-0.2265,0.0306,0.2571,0.155822,28.956,-343.997232,-343.989376,-343.988432,-344.029949,8
11295,OC1CCC(C1)C#C,1.9872,73.61,-0.252,0.0591,0.3111,0.153986,30.823,-347.784456,-347.77631,-347.775366,-347.817215,8
11296,OC1CCC(C1)C#N,5.1408,68.27,-0.2807,0.0402,0.3209,0.14378,28.675,-363.893845,-363.886048,-363.885104,-363.926735,8
11297,OC1CNC(C1)C#N,4.0137,64.91,-0.2399,0.0248,0.2646,0.132023,28.227,-379.928856,-379.921049,-379.920105,-379.962305,8
11298,OC1COC(C1)C#C,2.035,66.85,-0.2478,0.0379,0.2857,0.129625,29.222,-383.700981,-383.69304,-383.692096,-383.733813,8
11299,OC1COC(C1)C#N,5.0762,61.52,-0.2743,0.0164,0.2908,0.119393,27.145,-399.807672,-399.800112,-399.799168,-399.840299,8
11300,CC1CC(CO1)C=O,2.6723,68.35,-0.2447,-0.0211,0.2235,0.153402,29.305,-384.95869,-384.950482,-384.949538,-384.992464,8
11301,CC1CCC(C1)C=O,3.0271,76.11,-0.245,-0.0158,0.2293,0.177335,30.928,-349.038455,-349.030048,-349.029104,-349.072217,8
11302,CC1CCC(O1)C=O,3.0627,68.37,-0.2388,-0.0201,0.2187,0.153253,29.305,-384.961313,-384.953182,-384.952238,-384.994446,8
11303,CC1CCN(C1)C=O,4.3265,73.29,-0.2353,0.0306,0.2658,0.166887,29.733,-365.109258,-365.101093,-365.100149,-365.142257,8
11304,CC1COC(C1)C=O,3.1893,68.03,-0.2389,-0.0226,0.2162,0.153266,29.233,-384.956558,-384.948399,-384.947455,-384.989804,8
11305,CC1COC(O1)C=O,3.8842,61.52,-0.243,-0.0337,0.2092,0.129072,27.96,-420.882246,-420.874247,-420.873303,-420.915621,8
11306,CC1OCC(O1)C=O,2.1822,61.49,-0.2514,-0.0312,0.2202,0.129149,27.715,-420.885377,-420.877423,-420.876479,-420.918612,8
11307,OC1CCC(C1)C=O,3.5326,68.69,-0.248,-0.0191,0.2289,0.153767,29.733,-384.961468,-384.953292,-384.952348,-384.995285,8
11308,OC1CCN(C1)C=O,3.8841,66.04,-0.2394,0.0258,0.2653,0.143298,28.55,-401.031245,-401.023318,-401.022374,-401.064133,8
11309,OC1COC(C1)C=O,1.147,60.22,-0.2506,-0.0374,0.2133,0.130049,27.751,-420.882142,-420.874465,-420.873521,-420.914892,8
11310,CC1CCC(C=O)=C1,3.4963,77.51,-0.2467,-0.0532,0.1935,0.153961,29.311,-347.841369,-347.833415,-347.832471,-347.873832,8
11311,CC1CNC(C=O)=N1,2.5738,68.84,-0.2318,-0.0679,0.1638,0.131245,27.842,-379.949024,-379.941343,-379.940399,-379.981204,8
11312,CC1COC(C=O)=N1,3.9075,64.29,-0.2618,-0.0753,0.1865,0.118394,26.848,-399.81999,-399.812273,-399.811329,-399.852812,8
11313,CC1OCC(C=O)=C1,3.2499,70.65,-0.248,-0.0654,0.1827,0.129596,27.871,-383.76009,-383.752258,-383.751314,-383.79272,8
11314,CN1CCC(=C1)C=O,5.7696,79.62,-0.1986,-0.0252,0.1734,0.142738,28.473,-363.889539,-363.881502,-363.880558,-363.922231,8
11315,OC1CCC(C=O)=C1,3.4392,69.78,-0.2508,-0.0595,0.1914,0.130347,28.161,-383.763012,-383.755261,-383.754317,-383.795366,8
11316,CN=C1NC(=O)C=C1,1.6441,70.5,-0.2589,-0.0773,0.1816,0.107885,26.375,-378.775626,-378.768234,-378.767289,-378.807989,8
11317,CN=C1C=CC(=O)O1,2.4836,67.47,-0.2745,-0.0877,0.1869,0.09572,24.883,-398.654344,-398.647372,-398.646428,-398.685906,8
11318,CN=C1OC(C)C=C1,2.8616,76.03,-0.2309,-0.0243,0.2066,0.141866,29.077,-363.890163,-363.882064,-363.88112,-363.923309,8
11319,CC1=NCC(=NC)N1,3.5297,73.32,-0.2211,0.0023,0.2234,0.141937,30.106,-360.077,-360.068459,-360.067515,-360.110293,8
11320,CN=C1CC(=O)CO1,1.2025,64.75,-0.2493,-0.0409,0.2084,0.117532,27.452,-399.830251,-399.822252,-399.821308,-399.864361,8
11321,CN=C1CCC(=O)N1,1.0326,69.19,-0.2477,-0.0062,0.2415,0.131438,27.936,-379.983207,-379.975305,-379.974361,-380.016603,8
11322,CN=C1CCC(=O)O1,2.4306,65.02,-0.262,-0.0087,0.2533,0.11879,26.89,-399.858087,-399.850395,-399.849451,-399.891018,8
11323,CN=C1CNC(=O)N1,1.4369,65.21,-0.2436,0.0044,0.248,0.12008,27.846,-396.041858,-396.033957,-396.033013,-396.074528,8
11324,CN=C1CNC(=O)O1,3.1689,61.51,-0.2655,0.0016,0.2671,0.10752,26.535,-415.918324,-415.910493,-415.909549,-415.951944,8
11325,CN=C1COC(=N)N1,0.8591,67.24,-0.243,0.0028,0.2459,0.119905,27.352,-396.012046,-396.004346,-396.003402,-396.044531,8
11326,CN=C1COC(=O)N1,2.7007,61.44,-0.2632,-0.0087,0.2545,0.107909,26.177,-415.917498,-415.909976,-415.909031,-415.950043,8
11327,CN=C1COC(=O)O1,3.0296,57.75,-0.2799,-0.0124,0.2675,0.095533,24.835,-435.791829,-435.784598,-435.783654,-435.824,8
11328,CN=C1NC(=N)CO1,0.3809,68.63,-0.2366,0.0077,0.2443,0.119945,27.384,-396.010038,-396.002253,-396.001309,-396.0429,8
11329,CN=C1NC(=O)CO1,1.4454,63.25,-0.2505,-0.0071,0.2434,0.1079,26.236,-415.912967,-415.905455,-415.904511,-415.945491,8
11330,CN=C1NCC(=O)N1,1.1525,66.5,-0.2286,-0.0026,0.226,0.120133,27.65,-396.033958,-396.026217,-396.025273,-396.066492,8
11331,CC1=CC(=NC)OC1,3.2768,78.05,-0.2263,-0.0189,0.2074,0.141605,29.313,-363.892758,-363.884393,-363.883449,-363.926679,8
11332,CN=C1OCC(N)=C1,4.7483,75.2,-0.205,0.0025,0.2075,0.131065,29.173,-379.944566,-379.936499,-379.935555,-379.977532,8
11333,CN=C1CC(C)CO1,2.7494,75.13,-0.2392,0.0367,0.2759,0.165627,30.733,-365.089916,-365.081318,-365.080374,-365.123777,8
11334,CN=C1CC(O)CO1,3.6213,67.74,-0.2405,0.0354,0.2759,0.141933,29.396,-401.011919,-401.003623,-401.002679,-401.045841,8
11335,CN=C1CCC(C)O1,2.7892,74.52,-0.2382,0.0361,0.2743,0.165624,30.732,-365.093279,-365.084753,-365.083809,-365.126868,8
11336,CN=C1COC(C)O1,1.6331,67.36,-0.2519,0.027,0.2789,0.141327,29.259,-401.015967,-401.00756,-401.006616,-401.049714,8
11337,CCC1=CC(=N)OC1,3.9689,74.83,-0.2386,-0.0234,0.2152,0.143074,28.445,-363.896779,-363.889015,-363.888071,-363.929365,8
11338,CCC1=CC(=O)CC1,4.1871,76.59,-0.2303,-0.0365,0.1938,0.15403,29.514,-347.85666,-347.848541,-347.847596,-347.889923,8
11339,CCC1=CC(=O)NC1,4.6914,72.06,-0.2375,-0.0205,0.217,0.142899,29.139,-363.921342,-363.913233,-363.912288,-363.954546,8
11340,CCC1=CC(=O)OC1,5.4405,68.36,-0.2635,-0.0375,0.226,0.130961,27.448,-383.799137,-383.791532,-383.790588,-383.831695,8
11341,CNC1=CC(=N)OC1,5.6534,72.92,-0.2073,0.0035,0.2109,0.131681,28.504,-379.945978,-379.938168,-379.937224,-379.978129,8
11342,CNC1=CC(=O)CC1,6.3245,75.49,-0.2124,-0.0036,0.2088,0.142623,29.614,-363.91276,-363.904286,-363.903341,-363.947152,8
11343,CNC1=CC(=O)NC1,6.1899,70.38,-0.212,0.004,0.2159,0.131825,29.011,-379.970895,-379.962916,-379.961972,-380.003167,8
11344,CNC1=CC(=O)OC1,7.2913,66.68,-0.2259,-0.0075,0.2184,0.119454,27.634,-399.851238,-399.843443,-399.842499,-399.883604,8
11345,[NH3+]CC1=CC(=O)O[CH-]1,4.8043,63.43,-0.2389,-0.0104,0.2285,0.119639,27.285,-399.834967,-399.827503,-399.826559,-399.867064,8
11346,OCC1=CC(=N)OC1,5.0919,67.53,-0.239,-0.0228,0.2162,0.1192,27.281,-399.815051,-399.807465,-399.806521,-399.847308,8
11347,C1CC(=O)C=C1CO,5.3421,69.34,-0.2302,-0.0354,0.1949,0.13028,28.322,-383.775948,-383.768057,-383.767113,-383.808681,8
11348,C1C(=CC(=O)N1)CO,5.874,64.8,-0.2376,-0.0198,0.2177,0.118894,28.032,-399.839836,-399.831742,-399.830798,-399.873904,8
11349,CC1CCC(CO)=C1,1.5067,78.1,-0.2233,0.0354,0.2587,0.177019,32.173,-349.019576,-349.010845,-349.009901,-349.052911,8
11350,CC1COC(CO)=N1,3.1278,65.69,-0.2549,0.0199,0.2748,0.142292,29.251,-401.019284,-401.011021,-401.010077,-401.052585,8
11351,CC1OCC(CO)=C1,2.3334,71.21,-0.2254,0.0249,0.2502,0.152739,30.692,-384.94041,-384.931827,-384.930883,-384.973842,8
11352,CCC1=CC(C)CC1,0.2689,85.43,-0.2244,0.033,0.2573,0.200729,33.355,-313.100019,-313.091115,-313.090171,-313.133534,8
11353,CCC1=CC(C)OC1,1.7281,78.48,-0.2248,0.0229,0.2477,0.176428,31.904,-349.02135,-349.012566,-349.011622,-349.055125,8
11354,CCC1=CC(O)CC1,2.1127,77.63,-0.2395,0.0173,0.2568,0.177353,32.105,-349.024977,-349.016277,-349.015333,-349.058682,8
11355,CCC1=NC(C)CO1,1.1408,73.07,-0.2392,0.0296,0.2688,0.165779,30.647,-365.097887,-365.089313,-365.088369,-365.131726,8
11356,COC1=NC(C)CN1,1.4069,69.73,-0.2141,0.0612,0.2753,0.155086,29.877,-381.142772,-381.134549,-381.133604,-381.175448,8
11357,OCC1=CC(O)CC1,3.3158,70.36,-0.2384,0.0194,0.2577,0.153653,30.919,-384.944513,-384.936014,-384.93507,-384.977863,8
11358,CCC1=CCC(=O)C1,2.8704,74.57,-0.2384,-0.0141,0.2243,0.153146,29.872,-347.847913,-347.839795,-347.838851,-347.88102,8
11359,CCC1=CCC(=O)N1,3.7124,71.26,-0.2102,0.0043,0.2145,0.142437,29.491,-363.922042,-363.914047,-363.913103,-363.954657,8
11360,CCC1=CNC(=O)C1,3.4375,71.8,-0.2076,0.002,0.2096,0.142464,29.474,-363.91901,-363.911013,-363.910069,-363.951644,8
11361,CCC1=NCC(=N)N1,3.7475,71.89,-0.2262,0.0047,0.2309,0.143108,29.366,-360.081689,-360.073592,-360.072648,-360.114669,8
11362,CCC1=NCC(=O)N1,3.1353,66.54,-0.2429,-0.0075,0.2353,0.131165,28.154,-379.98613,-379.978351,-379.977407,-380.018704,8
11363,CCC1=NCC(=O)O1,2.3846,62.45,-0.2693,-0.0194,0.2499,0.118789,26.776,-399.863905,-399.856423,-399.855479,-399.896122,8
11364,CNC1=NCC(=O)N1,4.1904,64.12,-0.2276,0.0084,0.236,0.120204,27.856,-396.035309,-396.027555,-396.026611,-396.067531,8
11365,COC1=NCC(=N)N1,3.2916,64.9,-0.2265,0.0159,0.2424,0.119977,27.501,-396.007948,-396.000219,-395.999275,-396.040341,8
11366,COC1=NCC(=O)N1,3.1789,59.66,-0.246,0.0015,0.2474,0.108058,26.284,-415.912368,-415.904974,-415.90403,-415.944312,8
11367,C1C=C(CC1=O)CO,3.3824,67.23,-0.2392,-0.0142,0.225,0.129428,28.68,-383.767375,-383.75942,-383.758476,-383.80027,8
11368,C1C=C(NC1=O)CO,3.5403,64.01,-0.2183,-0.0065,0.2118,0.119334,27.867,-399.842402,-399.834843,-399.833899,-399.874568,8
11369,C1C(=CNC1=O)CO,3.7026,64.26,-0.2066,0.0021,0.2087,0.118702,28.289,-399.838386,-399.830469,-399.829525,-399.871141,8
11370,OCC1=NCC(=N)N1,2.7625,64.47,-0.2301,-0.0072,0.2229,0.120257,27.646,-396.000749,-395.993188,-395.992244,-396.032974,8
11371,C1C(=O)NC(=N1)CO,4.179,59.74,-0.2437,-0.0084,0.2353,0.107236,27.035,-415.897206,-415.889538,-415.888594,-415.929859,8
11372,C1C(=O)OC(=N1)CO,2.5935,55.61,-0.2707,-0.0208,0.2499,0.094968,25.613,-435.775561,-435.768227,-435.767283,-435.807689,8
11373,CC1CC=C(CO)C1,1.4814,77.52,-0.2225,0.0369,0.2594,0.176944,32.156,-349.019453,-349.010747,-349.009803,-349.052781,8
11374,CC1CN=C(CO)O1,3.3932,65.38,-0.2536,0.0221,0.2757,0.142227,29.24,-401.021639,-401.013411,-401.012466,-401.054941,8
11375,CCC1=CCC(C)C1,0.2114,84.79,-0.2238,0.0341,0.2579,0.200609,33.373,-313.099899,-313.090984,-313.09004,-313.133577,8
11376,CCC1=CCC(O)C1,1.711,77.32,-0.235,0.0248,0.2598,0.177326,31.921,-349.025043,-349.016581,-349.015637,-349.058153,8
11377,CCC1=NCC(C)O1,1.4885,72.52,-0.238,0.0319,0.2699,0.165705,30.644,-365.100142,-365.091595,-365.090651,-365.133991,8
11378,COC1=NCC(C)N1,1.5847,69.16,-0.2138,0.0636,0.2774,0.15509,29.823,-381.142643,-381.134447,-381.133503,-381.175308,8
11379,OCC1=CCC(O)C1,2.3345,70.05,-0.2337,0.0272,0.2609,0.153635,30.727,-384.944593,-384.936317,-384.935373,-384.977434,8
11380,CCC1CC(=O)C=C1,3.722,74.9,-0.2349,-0.0432,0.1917,0.154094,29.333,-347.84875,-347.840807,-347.839863,-347.881664,8
11381,CCC1NC(=O)C=C1,4.3518,71.2,-0.2412,-0.0263,0.215,0.143072,28.907,-363.917673,-363.909881,-363.908937,-363.950011,8
11382,CCC1OC(=N)C=C1,4.1113,73.29,-0.2428,-0.0319,0.2109,0.142993,28.334,-363.892007,-363.884426,-363.883482,-363.924082,8
11383,CCC1OC(=O)C=C1,4.6756,67.35,-0.2674,-0.0432,0.2242,0.130861,27.335,-383.797688,-383.790269,-383.789325,-383.829654,8
11384,COC1CC(=O)C=C1,3.9257,68.43,-0.2404,-0.0503,0.1901,0.130081,27.738,-383.761289,-383.753586,-383.752642,-383.793895,8
11385,COC1OC(=N)C=C1,2.9012,66.15,-0.2585,-0.0384,0.2201,0.119205,26.629,-399.813448,-399.806104,-399.805159,-399.8454,8
11386,COC1OC(=O)C=C1,3.9421,60.23,-0.2728,-0.0534,0.2194,0.107045,25.668,-419.713954,-419.70676,-419.705815,-419.745814,8
11387,[NH3+]C[C-]1OC(=O)C=C1,2.6851,70.94,-0.2482,-0.0743,0.1739,0.115664,31.982,-399.838282,-399.828792,-399.827848,-399.873682,8
11388,OCC1CC(=O)C=C1,3.8051,67.62,-0.2362,-0.0425,0.1937,0.130665,28.03,-383.770755,-383.763062,-383.762118,-383.803323,8
11389,OCC1NC(=O)C=C1,4.8968,63.79,-0.2408,-0.0278,0.213,0.119722,27.521,-399.838949,-399.831432,-399.830487,-399.871071,8
11390,OCC1OC(=N)C=C1,2.1934,65.78,-0.2503,-0.0375,0.2128,0.119905,26.757,-399.817243,-399.810074,-399.80913,-399.848915,8
11391,CC1CC(CO)C=C1,1.2975,77.1,-0.2338,0.0286,0.2624,0.177324,31.899,-349.016199,-349.00766,-349.006716,-349.049354,8
11392,CC1OC(CO)C=C1,2.6937,69.73,-0.2358,0.0082,0.244,0.153602,30.056,-384.944266,-384.936192,-384.935247,-384.977024,8
11393,CCC1CC(C)C=C1,0.1799,84.43,-0.2341,0.0273,0.2614,0.200728,33.204,-313.094593,-313.085828,-313.084883,-313.127936,8
11394,CCC1CC(O)C=C1,1.7337,76.81,-0.2447,0.0137,0.2585,0.177409,31.899,-349.019294,-349.010826,-349.009882,-349.052471,8
11395,CCC1OC(C)C=C1,1.319,77.37,-0.2298,0.0178,0.2475,0.176459,31.777,-349.021541,-349.01301,-349.012066,-349.05473,8
11396,COC1CC(C)C=C1,1.0477,77.91,-0.2425,0.0199,0.2624,0.176827,31.555,-349.009663,-349.001108,-349.000164,-349.042983,8
11397,COC1CC(O)C=C1,2.4911,69.35,-0.252,-0.0001,0.2519,0.15411,29.781,-384.934488,-384.926495,-384.925551,-384.967145,8
11398,COC1OC(C)C=C1,0.789,69.99,-0.2516,0.0091,0.2607,0.152994,29.928,-384.943459,-384.935252,-384.934308,-384.97633,8
11399,OCC1CC(O)C=C1,2.2524,69.57,-0.2451,0.0144,0.2595,0.154004,30.579,-384.940901,-384.932669,-384.931724,-384.973905,8
11400,CC1=CCC(CO)C1,1.4037,77.13,-0.2234,0.0367,0.2601,0.17716,32.055,-349.022113,-349.013485,-349.012541,-349.05528,8
11401,CC1=NCC(CO)O1,0.6891,65.2,-0.2463,0.0232,0.2695,0.142475,29.149,-401.022801,-401.01468,-401.013736,-401.055864,8
11402,CCC1CC=C(C)C1,0.254,84.6,-0.2236,0.036,0.2597,0.200533,33.382,-313.10072,-313.091849,-313.090904,-313.134046,8
11403,CCC1CN=C(C)O1,1.4525,72.56,-0.2383,0.0331,0.2714,0.165451,30.768,-365.10112,-365.092543,-365.091598,-365.13478,8
11404,COC1CC=C(C)C1,0.8417,78.11,-0.2278,0.0319,0.2597,0.17653,31.786,-349.016152,-349.00748,-349.006536,-349.049529,8
11405,COC1CN=C(C)O1,2.0626,66.03,-0.2504,0.0288,0.2792,0.141832,28.969,-401.023104,-401.014929,-401.013985,-401.055998,8
11406,COC1CN=C(N)O1,2.3269,62.43,-0.2251,0.058,0.2831,0.131562,28.445,-417.0787,-417.070888,-417.069944,-417.111031,8
11407,CCC1CC(=O)CO1,2.0038,67.57,-0.2435,-0.0239,0.2196,0.153157,29.653,-384.969555,-384.961465,-384.96052,-385.002468,8
11408,CCC1CCC(=N)O1,3.1998,72.61,-0.2526,0.0326,0.2852,0.16665,30.012,-365.099369,-365.091311,-365.090367,-365.132125,8
11409,CCC1CCC(=O)C1,2.9363,75.07,-0.2343,-0.0117,0.2227,0.177029,31.305,-349.051485,-349.043106,-349.042162,-349.084649,8
11410,CCC1CCC(=O)N1,3.9766,72.45,-0.2356,0.0378,0.2734,0.166949,30.38,-365.124019,-365.115866,-365.114922,-365.156815,8
11411,CCC1CCC(=O)O1,4.2683,67.64,-0.2623,0.0168,0.2791,0.154489,29.062,-385.002006,-384.994092,-384.993148,-385.034676,8
11412,CCC1CNC(=O)C1,3.9261,71.77,-0.2354,0.0384,0.2738,0.167074,30.304,-365.121098,-365.112947,-365.112003,-365.153828,8
11413,CCC1CNC(=O)N1,4.0856,67.96,-0.2432,0.0616,0.3047,0.156119,29.633,-381.180649,-381.172715,-381.171771,-381.213074,8
11414,CCC1CNC(=O)O1,4.8315,64.74,-0.2599,0.0541,0.3141,0.143568,28.389,-401.061841,-401.054035,-401.053091,-401.094372,8
11415,CCC1COC(=N)C1,3.3556,72.97,-0.2536,0.0333,0.2868,0.166772,29.961,-365.095012,-365.086947,-365.086002,-365.127691,8
11416,CCC1COC(=N)O1,4.2316,65.65,-0.2519,0.0573,0.3093,0.143003,28.177,-401.029016,-401.02124,-401.020296,-401.061679,8
11417,CCC1COC(=O)C1,4.5866,67.69,-0.2619,0.0166,0.2785,0.154626,29.007,-384.997383,-384.989478,-384.988534,-385.029961,8
11418,CCC1COC(=O)N1,5.1054,64.22,-0.2591,0.0517,0.3107,0.143574,28.386,-401.058747,-401.050956,-401.050012,-401.091302,8
11419,CCC1COC(=O)O1,5.2389,61.05,-0.2892,0.0429,0.3321,0.131072,27.059,-420.937718,-420.93009,-420.929146,-420.970378,8
11420,CCC1OCC(=N)O1,2.1648,65.64,-0.2667,0.0221,0.2888,0.142384,28.523,-401.021643,-401.013723,-401.012779,-401.054538,8
11421,CCC1OCC(=O)O1,2.9162,61.49,-0.2722,0.0042,0.2764,0.130212,27.551,-420.924611,-420.916892,-420.915947,-420.957205,8
11422,CCN1CCC(=O)C1,2.4552,71.49,-0.2103,-0.017,0.1933,0.16556,30.327,-365.079339,-365.071177,-365.070233,-365.112375,8
11423,COC1CC(=O)CO1,2.4606,61.06,-0.2464,-0.0239,0.2225,0.129613,27.815,-420.89472,-420.886938,-420.885994,-420.927403,8
11424,COC1CCC(=N)O1,2.8113,65.9,-0.262,0.0291,0.291,0.142996,28.213,-401.02285,-401.015102,-401.014158,-401.055332,8
11425,COC1CCC(=O)C1,2.3885,68.48,-0.2375,-0.017,0.2205,0.153152,29.673,-384.966067,-384.957929,-384.956984,-384.99908,8
11426,COC1CCC(=O)O1,3.5891,60.99,-0.2658,0.0123,0.2781,0.130808,27.285,-420.925176,-420.917568,-420.916624,-420.957586,8
11427,COC1CNC(=O)C1,4.6836,65.33,-0.238,0.0385,0.2765,0.142882,28.713,-401.035107,-401.027177,-401.026232,-401.067836,8
11428,COC1CNC(=O)O1,4.2172,57.9,-0.2626,0.0546,0.3171,0.119702,26.809,-436.983306,-436.975696,-436.974752,-437.015739,8
11429,COC1COC(=N)C1,4.0208,66.41,-0.253,0.0317,0.2847,0.142601,28.294,-401.00871,-401.000908,-400.999964,-401.041302,8
11430,COC1COC(=N)O1,3.6798,59.17,-0.2561,0.0546,0.3108,0.119324,26.394,-436.951039,-436.943569,-436.942625,-436.983419,8
11431,COC1COC(=O)C1,5.1005,61.29,-0.2635,0.0152,0.2786,0.130469,27.341,-420.911152,-420.903515,-420.902571,-420.943633,8
11432,COC1COC(=O)O1,4.8825,54.28,-0.2898,0.0397,0.3295,0.107439,25.237,-456.859049,-456.851772,-456.850827,-456.89132,8
11433,OCC1CC(=O)CN1,3.0399,64.0,-0.2287,-0.0188,0.2099,0.142755,29.022,-401.011287,-401.003446,-401.002502,-401.043865,8
11434,OCC1CC(=O)CO1,0.8968,60.38,-0.2537,-0.0331,0.2206,0.13013,27.956,-420.892079,-420.884429,-420.883484,-420.924629,8
11435,OCC1CCC(=N)O1,2.2841,65.28,-0.2601,0.0227,0.2828,0.143592,28.416,-401.021183,-401.013547,-401.012603,-401.053497,8
11436,OCC1CCC(=O)C1,3.9341,67.99,-0.2338,-0.0109,0.2229,0.15364,29.995,-384.972299,-384.964161,-384.963217,-385.005241,8
11437,OCC1CCC(=O)N1,4.7026,65.32,-0.2349,0.0398,0.2747,0.14356,29.012,-401.045957,-401.03805,-401.037106,-401.078573,8
11438,OCC1CCC(=O)O1,3.751,60.34,-0.2716,0.0065,0.2781,0.131385,27.472,-420.923779,-420.916268,-420.915324,-420.956091,8
11439,OCC1CNC(=O)C1,3.2754,64.36,-0.2367,0.0384,0.275,0.143682,28.969,-401.042641,-401.034738,-401.033794,-401.075228,8
11440,OCC1CNC(=O)N1,4.5211,60.86,-0.2434,0.058,0.3014,0.132835,28.167,-417.102495,-417.094854,-417.09391,-417.13461,8
11441,OCC1CNC(=O)O1,4.3936,57.07,-0.2662,0.0472,0.3134,0.120481,26.811,-436.983059,-436.975664,-436.97472,-437.01519,8
11442,OCC1COC(=N)C1,2.7246,65.35,-0.2537,0.0319,0.2856,0.14339,28.592,-401.016363,-401.008563,-401.007619,-401.048867,8
11443,OCC1COC(=N)O1,3.588,58.4,-0.2611,0.0476,0.3087,0.119865,26.592,-436.950349,-436.942977,-436.942032,-436.982636,8
11444,OCC1COC(=O)C1,4.0476,60.33,-0.2634,0.0155,0.2789,0.131215,27.647,-420.918767,-420.911128,-420.910184,-420.951157,8
11445,OCC1COC(=O)N1,5.2817,57.18,-0.2599,0.0475,0.3074,0.120293,26.9,-436.980362,-436.972886,-436.971941,-437.012566,8
11446,OCC1COC(=O)O1,3.9435,53.56,-0.2849,0.0336,0.3185,0.107916,25.464,-456.858232,-456.851003,-456.850059,-456.890619,8
11447,OCC1OCC(=N)O1,2.1609,58.17,-0.262,0.0181,0.2801,0.119415,26.845,-436.942133,-436.93473,-436.933786,-436.974194,8
11448,OCC1OCC(=O)O1,2.2871,53.41,-0.2691,0.0008,0.2699,0.107249,25.862,-456.844275,-456.837052,-456.836108,-456.876182,8
11449,CC1=CC(CO)CC1,1.8954,77.91,-0.2296,0.0248,0.2544,0.177229,32.156,-349.022359,-349.013658,-349.012713,-349.055726,8
11450,CC1=CC(CO)OC1,3.1153,70.82,-0.231,0.0149,0.2459,0.153447,30.248,-384.94606,-384.937763,-384.936819,-384.978981,8
11451,CC1=NC(CO)CO1,2.3322,65.83,-0.2457,0.018,0.2637,0.142787,28.928,-401.022248,-401.014173,-401.013229,-401.055229,8
11452,CCC1CCC(C)=C1,0.2557,85.55,-0.224,0.0337,0.2577,0.20051,33.474,-313.100727,-313.091777,-313.090833,-313.1342,8
11453,CCC1COC(C)=N1,1.0475,73.23,-0.2392,0.0301,0.2693,0.165574,30.745,-365.098687,-365.090101,-365.089157,-365.132258,8
11454,CCC1OCC(C)=C1,1.7042,78.6,-0.2247,0.0242,0.2489,0.176163,32.027,-349.023237,-349.014418,-349.013474,-349.056769,8
11455,COC1CCC(C)=C1,1.1883,78.9,-0.2335,0.0262,0.2597,0.176581,31.82,-349.016076,-349.007335,-349.00639,-349.049567,8
11456,COC1OCC(C)=C1,1.2654,71.36,-0.2465,0.0154,0.262,0.152717,30.188,-384.945435,-384.936966,-384.936021,-384.978574,8
11457,NC1=NC(CO)CO1,3.3045,62.26,-0.2278,0.0477,0.2755,0.132425,28.47,-417.078624,-417.070884,-417.06994,-417.111202,8
11458,CC1CC(CO)CO1,1.7816,71.14,-0.246,0.0769,0.323,0.177412,31.702,-386.147639,-386.139014,-386.13807,-386.181377,8
11459,CC1CCC(CO)C1,1.2073,78.04,-0.2615,0.0796,0.3411,0.201091,33.46,-350.223452,-350.2145,-350.213556,-350.257431,8
11460,CC1CCC(CO)O1,2.8411,70.96,-0.2436,0.0795,0.3231,0.177756,31.425,-386.15428,-386.145872,-386.144928,-386.187599,8
11461,CC1COC(CO)C1,2.6147,70.62,-0.2518,0.0794,0.3312,0.177969,31.286,-386.14844,-386.140033,-386.139089,-386.181937,8
11462,CC1COC(CO)O1,2.1614,63.86,-0.2499,0.0793,0.3292,0.153761,29.802,-422.078582,-422.070445,-422.069501,-422.111325,8
11463,CC1OCC(CO)O1,1.7232,64.05,-0.2533,0.0893,0.3426,0.153781,29.814,-422.080031,-422.071863,-422.070919,-422.113101,8
11464,CCC1CC(C)CO1,1.5609,78.66,-0.237,0.0847,0.3217,0.20045,33.237,-350.226909,-350.217872,-350.216928,-350.260974,8
11465,CCC1CC(O)CO1,1.6958,71.09,-0.2406,0.0707,0.3114,0.17708,31.798,-386.149921,-386.141311,-386.140367,-386.183313,8
11466,CCC1CCC(C)C1,0.1158,85.29,-0.2965,0.0813,0.3778,0.224568,34.744,-314.302021,-314.292789,-314.291845,-314.336171,8
11467,CCC1CCC(C)O1,1.182,78.66,-0.2459,0.0849,0.3308,0.200625,33.187,-350.231253,-350.222254,-350.22131,-350.265407,8
11468,CCC1CCC(O)C1,1.314,77.8,-0.2591,0.0746,0.3338,0.201302,33.264,-350.226564,-350.217802,-350.216858,-350.260391,8
11469,CCC1COC(C)C1,1.608,78.48,-0.2368,0.0833,0.3202,0.200513,33.204,-350.22589,-350.216869,-350.215925,-350.259839,8
11470,CCC1COC(C)O1,1.0834,71.67,-0.2515,0.0915,0.343,0.17652,31.621,-386.157797,-386.148991,-386.148047,-386.191805,8
11471,CCC1OCC(C)O1,1.11,71.84,-0.2489,0.0905,0.3394,0.176501,31.629,-386.157697,-386.14888,-386.147936,-386.191701,8
11472,COC1CC(C)CO1,0.7352,71.33,-0.2579,0.0849,0.3427,0.177351,31.227,-386.150807,-386.142255,-386.141311,-386.184267,8
11473,COC1CC(O)CO1,1.3815,64.17,-0.2576,0.0657,0.3233,0.153682,30.091,-422.072152,-422.063815,-422.062871,-422.105555,8
11474,COC1CCC(C)C1,1.0224,78.64,-0.2449,0.0814,0.3263,0.200584,33.058,-350.218207,-350.209308,-350.208364,-350.252589,8
11475,COC1CCC(C)O1,0.6383,70.79,-0.2553,0.0844,0.3397,0.177226,31.312,-386.153955,-386.145402,-386.144458,-386.187296,8
11476,COC1CCC(O)C1,2.2735,71.29,-0.2441,0.0725,0.3166,0.177195,31.705,-386.141418,-386.132858,-386.131914,-386.175134,8
11477,COC1COC(C)C1,1.8153,71.5,-0.2379,0.081,0.3188,0.176717,31.38,-386.140222,-386.131602,-386.130658,-386.173762,8
11478,OCC1CC(O)CO1,3.5125,63.59,-0.2417,0.0639,0.3056,0.154273,30.106,-422.073184,-422.065044,-422.0641,-422.105995,8
11479,OCC1CCC(O)C1,1.0477,70.41,-0.2538,0.0707,0.3245,0.177943,31.987,-386.14835,-386.139808,-386.138864,-386.181664,8
11480,C1CC1NC(=N)C#N,3.0775,69.48,-0.2517,-0.042,0.2098,0.119298,28.684,-358.839263,-358.831216,-358.830272,-358.872404,8
11481,C#CC(=O)CC1CC1,2.9241,71.25,-0.257,-0.057,0.2,0.128484,29.957,-346.567157,-346.558754,-346.557809,-346.601267,8
11482,C1CC1CC(=O)C#N,3.6637,66.34,-0.2856,-0.0852,0.2004,0.117899,28.177,-362.668231,-362.660148,-362.659204,-362.701952,8
11483,O=C(CC1CN1)C#C,2.9604,67.83,-0.2509,-0.064,0.187,0.117321,28.928,-362.606304,-362.598099,-362.597155,-362.640045,8
11484,O=C(CC1CN1)C#N,3.9766,62.91,-0.2647,-0.0932,0.1715,0.106574,27.231,-378.705941,-378.698001,-378.697057,-378.739485,8
11485,O=C(CC1CO1)C#C,3.7532,65.15,-0.2691,-0.0623,0.2068,0.104076,28.404,-382.48951,-382.481305,-382.480361,-382.523363,8
11486,O=C(CC1CO1)C#N,4.111,59.81,-0.2871,-0.0917,0.1954,0.093421,26.619,-398.588956,-398.58104,-398.580096,-398.622686,8
11487,C#CC(=O)CN1CC1,2.5654,68.46,-0.2471,-0.0589,0.1882,0.116457,28.964,-362.598097,-362.589837,-362.588893,-362.632235,8
11488,C1CN1CC(=O)C#N,4.4977,63.45,-0.2644,-0.0879,0.1764,0.105758,27.239,-378.698698,-378.690707,-378.689762,-378.732854,8
11489,C#CC(=O)NC1CC1,3.5785,69.83,-0.2538,-0.0256,0.2283,0.117495,29.545,-362.636548,-362.628283,-362.627338,-362.670073,8
11490,C#CC(=O)OC1CC1,1.9176,66.53,-0.2775,-0.0422,0.2353,0.104877,28.153,-382.51098,-382.503033,-382.502089,-382.54434,8
11491,C1CC1OC(=O)C#N,4.3354,61.37,-0.3022,-0.0699,0.2323,0.094335,26.31,-398.610239,-398.602602,-398.601658,-398.643494,8
11492,C1CC1NC(=N)C=O,3.5951,68.88,-0.2387,-0.0689,0.1699,0.129942,29.313,-379.912923,-379.90471,-379.903766,-379.946211,8
11493,C1CC1CC(=O)C=O,1.1725,65.87,-0.2476,-0.0951,0.1525,0.12862,28.933,-383.74386,-383.735588,-383.734643,-383.777593,8
11494,O=CC(=O)CC1CN1,1.8375,62.45,-0.2461,-0.1036,0.1425,0.117615,27.855,-399.783986,-399.775987,-399.775043,-399.817121,8
11495,O=CC(=O)CC1CO1,2.1572,58.84,-0.2567,-0.1007,0.1561,0.104079,27.377,-419.665414,-419.657269,-419.656325,-419.699621,8
11496,C1CN1CC(=O)C=O,1.8988,63.23,-0.2459,-0.0949,0.1511,0.116638,27.948,-399.772519,-399.764311,-399.763367,-399.806669,8
11497,C1CC1NC(=O)C=O,2.4139,66.07,-0.2475,-0.076,0.1714,0.117831,28.238,-399.817521,-399.809433,-399.808489,-399.851901,8
11498,C1CC1OC(=O)C=O,1.8685,60.73,-0.266,-0.0852,0.1808,0.104885,27.159,-419.685927,-419.677966,-419.677022,-419.71995,8
11499,C1CC1N=C(C#N)N,4.9393,74.75,-0.2414,-0.0391,0.2023,0.118692,29.489,-358.839146,-358.830976,-358.830032,-358.872349,8
11500,C1CC1N=C(C=O)N,2.8198,75.73,-0.2303,-0.0589,0.1714,0.129889,29.815,-379.922776,-379.914601,-379.913657,-379.955911,8
11501,CC(CC1CC1)C#C,0.776,81.13,-0.2552,0.059,0.3141,0.175269,34.063,-311.826921,-311.81773,-311.816785,-311.860977,8
11502,CC(CC1CC1)C#N,4.2092,75.84,-0.2894,0.0398,0.3292,0.165122,31.936,-327.936134,-327.927314,-327.92637,-327.969981,8
11503,CC(CC1CN1)C#N,2.8842,72.52,-0.257,0.0334,0.2904,0.154109,30.854,-343.975576,-343.966945,-343.966001,-344.0094,8
11504,CC(CC1CO1)C#C,1.6699,74.24,-0.2592,0.0548,0.314,0.151443,32.239,-347.749648,-347.740713,-347.739769,-347.783747,8
11505,CC(CC1CO1)C#N,4.0771,68.98,-0.282,0.0354,0.3174,0.141246,30.131,-363.858334,-363.849757,-363.848813,-363.89228,8
11506,CC(CN1CC1)C#C,1.1702,78.14,-0.2369,0.0587,0.2956,0.163682,32.916,-327.860857,-327.851908,-327.850963,-327.894522,8
11507,CC(CN1CC1)C#N,4.0902,72.94,-0.2511,0.0394,0.2904,0.153481,30.826,-343.969668,-343.961069,-343.960125,-344.003195,8
11508,CC(NC1CC1)C#N,4.4142,72.94,-0.2294,0.0301,0.2595,0.153278,31.684,-343.96965,-343.96092,-343.959976,-344.003455,8
11509,CC(OC1CC1)C#C,1.3193,74.88,-0.2428,0.0386,0.2814,0.150731,32.659,-347.741015,-347.73211,-347.731166,-347.774987,8
11510,CC(OC1CC1)C#N,3.3623,69.27,-0.2714,0.02,0.2913,0.140628,30.556,-363.852294,-363.84374,-363.842796,-363.88595,8
11511,NC(CC1CC1)C#N,2.9559,72.65,-0.265,0.0297,0.2947,0.154294,31.448,-343.978027,-343.969312,-343.968367,-344.011956,8
11512,NC(CC1CN1)C#N,1.8328,69.33,-0.252,0.023,0.275,0.143313,30.371,-360.018665,-360.010193,-360.009249,-360.052155,8
11513,NC(CC1CO1)C#N,4.9425,65.41,-0.2646,0.0202,0.2848,0.130264,29.743,-379.898161,-379.889718,-379.888773,-379.931918,8
11514,NC(CN1CC1)C#N,4.8756,69.32,-0.2521,0.025,0.2772,0.142528,30.388,-360.010091,-360.001602,-360.000658,-360.043596,8
11515,OC(CC1CC1)C#C,1.2164,74.08,-0.2591,0.0341,0.2932,0.15165,32.792,-347.749166,-347.740205,-347.739261,-347.783155,8
11516,OC(CC1CC1)C#N,3.5374,68.94,-0.287,0.0134,0.3004,0.141362,30.731,-363.855862,-363.847272,-363.846328,-363.889663,8
11517,OC(CC1CN1)C#C,2.8407,70.73,-0.2438,0.0273,0.2711,0.140716,31.675,-363.789517,-363.780802,-363.779858,-363.823135,8
11518,OC(CC1CN1)C#N,2.8047,65.68,-0.2573,0.006,0.2633,0.130394,29.621,-379.895382,-379.887043,-379.886099,-379.928792,8
11519,OC(CC1CO1)C#C,2.8012,67.21,-0.2647,0.0276,0.2923,0.127862,30.964,-383.672679,-383.664028,-383.663084,-383.706378,8
11520,OC(CC1CO1)C#N,3.8226,62.12,-0.2817,0.0063,0.2879,0.117569,28.885,-399.778459,-399.770195,-399.769251,-399.811932,8
11521,OC(CN1CC1)C#C,2.0891,71.28,-0.2353,0.0314,0.2667,0.140055,31.644,-363.783052,-363.774368,-363.773423,-363.816457,8
11522,OC(CN1CC1)C#N,3.6119,66.23,-0.2514,0.0103,0.2617,0.129681,29.618,-379.889097,-379.880771,-379.879827,-379.922348,8
11523,CC(CC1CC1)C=O,2.8111,76.09,-0.2441,-0.018,0.2261,0.175255,32.865,-349.004612,-348.995412,-348.994468,-349.039326,8
11524,CC(CC1CO1)C=O,3.5918,69.27,-0.2485,-0.0224,0.2261,0.151203,31.135,-384.926801,-384.917749,-384.916804,-384.962124,8
11525,CC(CN1CC1)C=O,3.2361,73.05,-0.2398,-0.0222,0.2176,0.163415,31.81,-365.037348,-365.028298,-365.027354,-365.0722,8
11526,CC(OC1CC1)C=O,2.7334,69.03,-0.2521,-0.0276,0.2245,0.150578,31.554,-384.923333,-384.9144,-384.913456,-384.957775,8
11527,CN(CC1CC1)C=O,3.8946,73.4,-0.2393,0.0332,0.2725,0.165174,31.33,-365.072982,-365.064127,-365.063183,-365.107398,8
11528,CN(CC1CN1)C=O,3.8147,70.57,-0.2466,0.0267,0.2733,0.154159,30.273,-381.112533,-381.103973,-381.103029,-381.146185,8
11529,CN(CC1CO1)C=O,4.086,67.06,-0.2442,0.0278,0.272,0.141155,29.657,-400.995259,-400.986672,-400.985727,-401.029259,8
11530,OC(CC1CC1)C=O,2.1693,69.4,-0.2645,-0.0371,0.2274,0.152091,30.967,-384.934021,-384.925459,-384.924515,-384.967801,8
11531,OC(CC1CN1)C=O,2.7555,65.98,-0.2477,-0.0425,0.2052,0.140888,30.01,-400.973788,-400.965363,-400.964419,-401.007449,8
11532,OC(CC1CO1)C=O,2.381,62.5,-0.2708,-0.0409,0.2299,0.128158,29.237,-420.857426,-420.849089,-420.848145,-420.891119,8
11533,OC(CN1CC1)C=O,2.7979,65.84,-0.245,-0.0333,0.2117,0.140621,29.813,-400.968288,-400.959955,-400.959011,-401.00176,8
11534,CC(=NC)OC1CC1,0.9671,74.98,-0.2383,0.0315,0.2697,0.162815,32.803,-365.051994,-365.042511,-365.041567,-365.087744,8
11535,CCC(=O)CC1CC1,2.3649,75.62,-0.2392,-0.0054,0.2337,0.175077,33.036,-349.018612,-349.009269,-349.008325,-349.05402,8
11536,CCC(=O)CC1CN1,2.5118,72.13,-0.2416,-0.0148,0.2268,0.164254,31.906,-365.056366,-365.04727,-365.046326,-365.091533,8
11537,CCC(=O)CC1CO1,2.5988,68.74,-0.2419,-0.0123,0.2297,0.151537,31.12,-384.94062,-384.931679,-384.930735,-384.975278,8
11538,CCC(=O)CN1CC1,2.0564,72.45,-0.235,-0.0184,0.2166,0.164,31.696,-365.045299,-365.036243,-365.035299,-365.08046,8
11539,CCC(=O)NC1CC1,3.3851,74.81,-0.2314,0.0355,0.267,0.164518,32.513,-365.085376,-365.076146,-365.075202,-365.121379,8
11540,CCC(=O)OC1CC1,1.7054,69.41,-0.2654,0.0181,0.2835,0.151883,31.119,-384.965332,-384.956428,-384.955484,-385.000366,8
11541,CNC(=O)CC1CC1,3.7385,72.87,-0.2349,0.04,0.2749,0.165171,32.135,-365.084834,-365.075723,-365.074779,-365.119559,8
11542,CNC(=O)CC1CN1,2.4755,69.39,-0.2409,0.0337,0.2746,0.154315,30.963,-381.125421,-381.116581,-381.115636,-381.159708,8
11543,CNC(=O)CC1CO1,3.042,65.99,-0.2409,0.0316,0.2725,0.141561,30.131,-401.009747,-401.001025,-401.000081,-401.043988,8
11544,CNC(=O)CN1CC1,3.4325,70.25,-0.2358,0.0409,0.2768,0.153644,30.832,-381.120953,-381.112141,-381.111196,-381.155199,8
11545,CNC(=O)NC1CC1,3.4563,70.02,-0.238,0.0624,0.3004,0.153704,31.86,-381.142043,-381.132936,-381.131991,-381.176746,8
11546,CNC(=O)OC1CC1,2.3575,66.6,-0.2481,0.0643,0.3124,0.141126,30.592,-401.024321,-401.015395,-401.014451,-401.05932,8
11547,COC(=O)CC1CC1,1.5127,68.77,-0.2655,0.0191,0.2846,0.152526,30.837,-384.96239,-384.953498,-384.952554,-384.997337,8
11548,COC(=O)CC1CN1,2.1318,65.15,-0.2472,0.0086,0.2559,0.141791,29.636,-401.001286,-400.992658,-400.991714,-401.035674,8
11549,COC(=O)CC1CO1,2.4207,61.98,-0.2695,0.0122,0.2817,0.128604,29.064,-420.883948,-420.875335,-420.874391,-420.918719,8
11550,COC(=O)CN1CC1,2.0452,65.95,-0.2371,0.015,0.252,0.140702,29.767,-400.992463,-400.983762,-400.982818,-401.027047,8
11551,COC(=O)NC1CC1,2.1661,65.81,-0.2487,0.0581,0.3068,0.141584,30.331,-401.02366,-401.014867,-401.013922,-401.058106,8
11552,C1CC1OC(=O)CN,1.7055,65.7,-0.246,0.0143,0.2603,0.141304,30.581,-401.007211,-400.998388,-400.997444,-401.042252,8
11553,C1CC1CC(=O)CO,3.283,68.45,-0.2604,-0.0251,0.2353,0.152347,31.034,-384.940479,-384.931813,-384.930869,-384.975039,8
11554,OCC(=O)CC1CN1,3.4371,65.32,-0.2517,-0.0335,0.2182,0.141192,30.006,-400.980561,-400.972079,-400.971135,-401.014674,8
11555,OCC(=O)CC1CO1,3.6004,61.84,-0.269,-0.0307,0.2382,0.128118,29.394,-420.863401,-420.854928,-420.853984,-420.898255,8
11556,C1CN1CC(=O)CO,1.6912,65.15,-0.2136,-0.0229,0.1908,0.140152,30.739,-400.963655,-400.954932,-400.953988,-400.9979,8
11557,C1CC1NC(=O)CO,4.3554,67.36,-0.2436,0.0215,0.2651,0.141273,30.666,-401.009279,-401.000546,-400.999601,-401.045929,8
11558,C1CC1OC(=O)CO,2.9563,62.36,-0.2687,0.0032,0.2719,0.128707,29.467,-420.886652,-420.878223,-420.877278,-420.920844,8
11559,CC(=NC1CC1)OC,0.7276,76.86,-0.2239,0.0327,0.2566,0.163739,32.55,-365.055895,-365.04669,-365.045746,-365.090536,8
11560,CC(CO)CC1CC1,1.2783,78.65,-0.2623,0.0778,0.3401,0.199151,35.331,-350.191268,-350.181574,-350.18063,-350.226121,8
11561,CC(CO)CC1CO1,2.6943,71.71,-0.2635,0.076,0.3395,0.175187,33.58,-386.114355,-386.104921,-386.103977,-386.148962,8
11562,CC(CO)CN1CC1,1.2073,75.62,-0.2343,0.0737,0.308,0.187562,34.177,-366.225915,-366.21648,-366.215536,-366.260429,8
11563,CC(CO)OC1CC1,2.1338,71.77,-0.2444,0.0812,0.3256,0.17538,33.491,-386.113952,-386.104816,-386.103872,-386.148215,8
11564,CCC(C)CC1CC1,0.1312,85.76,-0.2687,0.0884,0.3571,0.222558,36.6,-314.26898,-314.259069,-314.258125,-314.304006,8
11565,CCC(C)CC1CO1,1.6359,78.89,-0.2618,0.0824,0.3442,0.198649,34.827,-350.192193,-350.182509,-350.181565,-350.227423,8
11566,CCC(C)CN1CC1,0.9643,82.82,-0.2292,0.0869,0.3161,0.210974,35.46,-330.30276,-330.293078,-330.292134,-330.337489,8
11567,CCC(C)OC1CC1,0.9785,79.28,-0.2349,0.0882,0.323,0.198185,35.275,-350.191436,-350.181821,-350.180877,-350.226144,8
11568,CCC(O)CC1CC1,1.3037,78.72,-0.2546,0.0699,0.3245,0.198776,35.498,-350.196575,-350.186822,-350.185878,-350.231726,8
11569,CCC(O)CC1CO1,2.8351,71.92,-0.26,0.0672,0.3272,0.175068,33.632,-386.120418,-386.111039,-386.110095,-386.155004,8
11570,CCC(O)CN1CC1,2.0979,75.96,-0.2292,0.0681,0.2973,0.187278,34.284,-366.230166,-366.220755,-366.219811,-366.264518,8
11571,COC(C)CC1CC1,1.0187,79.13,-0.2476,0.0871,0.3347,0.198624,34.995,-350.187691,-350.178012,-350.177068,-350.222586,8
11572,COC(C)CC1CO1,2.8042,71.7,-0.251,0.079,0.33,0.174618,33.284,-386.109955,-386.100459,-386.099515,-386.145041,8
11573,COC(C)CN1CC1,0.8376,76.05,-0.2332,0.0921,0.3253,0.186912,33.952,-366.218841,-366.209324,-366.20838,-366.253572,8
11574,OCC(O)CC1CC1,2.8009,71.29,-0.2546,0.0732,0.3278,0.176348,33.588,-386.121721,-386.112614,-386.11167,-386.155696,8
11575,OCC(O)CC1CN1,1.5086,67.61,-0.2378,0.0612,0.2989,0.165329,32.72,-402.157192,-402.148288,-402.147344,-402.190713,8
11576,OCC(O)CC1CO1,1.6538,64.28,-0.2567,0.0603,0.317,0.151883,32.256,-422.040579,-422.031521,-422.030577,-422.074862,8
11577,OCC(O)CN1CC1,0.9467,68.42,-0.2314,0.0615,0.2929,0.164037,32.948,-402.150508,-402.141388,-402.140444,-402.184659,8
11578,CC(=O)C#CC1CC1,3.7304,79.57,-0.2493,-0.0421,0.2072,0.128537,30.141,-346.585799,-346.577031,-346.576086,-346.620613,8
11579,CC(=O)C#CC1CN1,2.4996,76.23,-0.2546,-0.0534,0.2012,0.11739,29.123,-362.623194,-362.614595,-362.613651,-362.657786,8
11580,CC(=O)C#CC1CO1,2.38,71.02,-0.2627,-0.0582,0.2045,0.104341,28.427,-382.500217,-382.491686,-382.490742,-382.534957,8
11581,C1CC1C#CC(=O)N,3.9402,74.92,-0.2477,-0.0155,0.2323,0.118182,29.917,-362.655234,-362.64658,-362.645635,-362.689846,8
11582,NC(=O)C#CC1CN1,3.1397,71.47,-0.2504,-0.0275,0.2229,0.106991,28.924,-378.692978,-378.684447,-378.683503,-378.727517,8
11583,NC(=O)C#CC1CO1,2.5515,66.63,-0.261,-0.0318,0.2292,0.094066,28.163,-398.570362,-398.561984,-398.56104,-398.604801,8
11584,CC(=N)OCC1CC1,1.2273,73.78,-0.2569,0.0372,0.2941,0.164652,31.789,-365.062594,-365.053641,-365.052696,-365.097239,8
11585,CC(=N)OCC1CN1,1.3355,70.34,-0.2464,0.0312,0.2777,0.153521,30.738,-381.101875,-381.093109,-381.092165,-381.136347,8
11586,CC(=N)OCC1CO1,2.5653,66.79,-0.2678,0.0311,0.2989,0.140505,30.04,-400.979435,-400.97079,-400.969846,-401.013673,8
11587,CC(=O)CCC1CC1,2.5918,75.89,-0.2407,-0.0072,0.2336,0.174953,33.065,-349.01896,-349.009595,-349.008651,-349.054429,8
11588,CC(=O)CCC1CO1,1.6402,68.96,-0.2457,-0.0109,0.2348,0.150926,31.333,-384.942098,-384.932931,-384.931987,-384.977762,8
11589,CC(=O)CCN1CC1,2.1134,72.91,-0.2327,-0.0098,0.2229,0.163241,31.976,-365.052605,-365.043433,-365.042489,-365.08786,8
11590,CC(=O)COC1CC1,1.7756,68.24,-0.2329,-0.0178,0.2151,0.150937,31.545,-384.928951,-384.919952,-384.919008,-384.964061,8
11591,CC(=O)NCC1CC1,3.5353,73.93,-0.2387,0.0384,0.2771,0.164783,32.266,-365.088155,-365.07892,-365.077976,-365.123989,8
11592,CC(=O)NCC1CN1,2.4412,70.46,-0.2434,0.0318,0.2752,0.15358,31.259,-381.127432,-381.11835,-381.117406,-381.16331,8
11593,CC(=O)NCC1CO1,1.9843,66.84,-0.2458,0.0322,0.278,0.140814,30.472,-401.010811,-401.001839,-401.000895,-401.046542,8
11594,CC(=O)OCC1CC1,2.0709,69.35,-0.2631,0.0204,0.2835,0.152176,30.956,-384.967422,-384.958446,-384.957502,-385.002728,8
11595,CC(=O)OCC1CN1,2.3294,65.2,-0.2433,0.0085,0.2519,0.141642,29.636,-401.008533,-401.000016,-400.999071,-401.042623,8
11596,CC(=O)OCC1CO1,1.6293,62.48,-0.2708,0.014,0.2848,0.128038,29.237,-420.887611,-420.878857,-420.877912,-420.923012,8
11597,C1CC1CCC(=O)N,3.4638,72.34,-0.2428,0.0358,0.2787,0.164924,32.657,-365.089822,-365.080635,-365.079691,-365.125058,8
11598,NC(=O)CCC1CO1,1.8766,65.38,-0.2471,0.032,0.2791,0.140768,30.995,-401.013274,-401.004175,-401.003231,-401.048911,8
11599,C1CN1CCC(=O)N,2.5793,69.32,-0.2294,0.0339,0.2633,0.152797,31.736,-381.123914,-381.114634,-381.11369,-381.160582,8
11600,C1CC1OCC(=O)N,3.0644,64.69,-0.2349,0.033,0.268,0.141277,30.801,-401.004796,-400.996259,-400.995315,-401.039022,8
11601,C1CC1CNC(=O)N,3.6192,69.73,-0.2402,0.0604,0.3006,0.154546,31.692,-381.149345,-381.140592,-381.139648,-381.184028,8
11602,NC(=O)NCC1CN1,4.079,65.2,-0.2314,0.0493,0.2806,0.143953,30.473,-397.19123,-397.182938,-397.181994,-397.224261,8
11603,NC(=O)NCC1CO1,2.034,62.79,-0.2479,0.0559,0.3038,0.130605,29.945,-417.072168,-417.063696,-417.062752,-417.106454,8
11604,C1CC1COC(=O)N,2.5071,65.46,-0.2624,0.0597,0.322,0.142038,30.506,-401.031379,-401.022817,-401.021872,-401.065786,8
11605,NC(=O)OCC1CN1,1.1262,62.06,-0.2514,0.0546,0.3059,0.130826,29.522,-417.070543,-417.062127,-417.061182,-417.10489,8
11606,NC(=O)OCC1CO1,1.1567,58.64,-0.2696,0.0535,0.3231,0.117931,28.786,-436.951821,-436.943487,-436.942543,-436.986417,8
11607,[O-]C(=O)CCC1C[NH2+]1,6.9539,64.85,-0.2398,0.0367,0.2766,0.143054,28.481,-401.014924,-401.007127,-401.006183,-401.047738,8
11608,[O-]C(=O)C[NH2+]C1CC1,5.1806,64.44,-0.2475,0.0213,0.2687,0.142846,29.056,-401.010851,-401.002913,-401.001969,-401.044039,8
11609,CC(C)C#CC1CC1,0.195,86.55,-0.2259,0.0546,0.2806,0.175788,33.927,-311.839978,-311.830524,-311.82958,-311.875566,8
11610,CC(C)C#CC1CN1,1.8627,83.09,-0.2282,0.0407,0.269,0.164625,32.928,-327.879082,-327.869741,-327.868796,-327.915461,8
11611,CC(C)C#CC1CO1,1.9504,79.02,-0.2456,0.0279,0.2735,0.151655,32.187,-347.757983,-347.748734,-347.747789,-347.79446,8
11612,CC(O)C#CC1CC1,1.9015,79.36,-0.2376,0.0374,0.275,0.152241,32.717,-347.762947,-347.753756,-347.752812,-347.797985,8
11613,CC(O)C#CC1CN1,1.3503,75.84,-0.238,0.0221,0.26,0.141144,31.674,-363.801458,-363.792438,-363.791494,-363.83633,8
11614,CC(O)C#CC1CO1,2.6974,71.84,-0.2568,0.0128,0.2696,0.128071,30.984,-383.679575,-383.670598,-383.669654,-383.714921,8
11615,CC(C)CCC1CC1,0.0479,86.1,-0.2689,0.0868,0.3557,0.222456,36.585,-314.270592,-314.260672,-314.259728,-314.305894,8
11616,CC(C)CCC1CO1,1.684,79.18,-0.2619,0.0848,0.3468,0.198549,34.824,-350.193682,-350.184013,-350.183069,-350.228843,8
11617,CC(C)CCN1CC1,1.0773,83.15,-0.2294,0.0848,0.3142,0.210794,35.471,-330.304269,-330.294564,-330.293619,-330.33928,8
11618,CC(C)COC1CC1,0.8981,79.41,-0.2429,0.0882,0.3312,0.198296,35.076,-350.189808,-350.180181,-350.179237,-350.224782,8
11619,CC(C)OCC1CC1,0.8815,79.84,-0.2454,0.0874,0.3328,0.198447,35.033,-350.191914,-350.182247,-350.181303,-350.227117,8
11620,CC(C)OCC1CN1,2.5345,76.41,-0.2432,0.0777,0.3209,0.1873,33.999,-366.23135,-366.221862,-366.220918,-366.266387,8
11621,CC(C)OCC1CO1,1.4031,72.42,-0.2461,0.087,0.3331,0.174647,33.262,-386.112445,-386.103161,-386.102217,-386.147212,8
11622,CC(O)CCC1CC1,1.4368,78.97,-0.2571,0.0741,0.3311,0.19899,35.365,-350.197461,-350.187844,-350.186899,-350.232341,8
11623,CC(O)CCC1CO1,1.1848,71.94,-0.2623,0.0736,0.3359,0.17505,33.607,-386.120834,-386.111458,-386.110513,-386.155681,8
11624,CC(O)CCN1CC1,1.0826,76.05,-0.23,0.0734,0.3034,0.187311,34.249,-366.231374,-366.221962,-366.221018,-366.266049,8
11625,CC(O)COC1CC1,2.0865,71.96,-0.2545,0.0829,0.3374,0.175385,33.446,-386.116125,-386.106986,-386.106042,-386.150549,8
11626,O=C1C2CC1(C2)C#C,2.8543,70.06,-0.2401,0.0044,0.2446,0.10664,26.304,-345.337604,-345.330779,-345.329835,-345.368506,8
11627,O=C1C2CC1(C2)C#N,4.9793,64.45,-0.2688,-0.0156,0.2532,0.096407,24.201,-361.442045,-361.435583,-361.434639,-361.472771,8
11628,O=C1C2CC1(N2)C#C,1.6034,67.14,-0.2477,-0.007,0.2407,0.095038,25.643,-361.370266,-361.363512,-361.362568,-361.401149,8
11629,O=C1C2CC1(N2)C#N,4.1623,61.62,-0.2772,-0.0286,0.2486,0.084712,23.594,-377.472555,-377.466156,-377.465211,-377.503262,8
11630,O=C1C2CC1(O2)C#C,2.6252,63.32,-0.2558,-0.0233,0.2325,0.081579,25.37,-381.241224,-381.234448,-381.233504,-381.272173,8
11631,O=C1C2CC1(O2)C#N,4.5714,57.79,-0.2866,-0.0462,0.2404,0.071175,23.364,-397.3414,-397.334973,-397.334029,-397.37217,8
11632,O=CC12CC(C1)C2=O,3.4776,64.15,-0.2506,-0.0408,0.2097,0.10665,25.126,-382.511925,-382.505047,-382.504103,-382.543428,8
11633,O=CC12CC(N1)C2=O,3.4774,60.91,-0.2589,-0.0512,0.2077,0.094569,24.678,-398.538465,-398.531632,-398.530688,-398.569928,8
11634,O=CC12CC(O1)C2=O,4.0925,57.64,-0.2637,-0.0521,0.2116,0.08143,24.277,-418.414028,-418.407209,-418.406265,-418.445472,8
11635,CC1C2CC1(C2)C#C,0.6527,79.61,-0.2543,0.0459,0.3002,0.153663,29.877,-310.590295,-310.582744,-310.5818,-310.621749,8
11636,CC1C2CC1(C2)C#N,4.2278,73.87,-0.3029,0.0255,0.3285,0.143534,27.738,-326.697686,-326.690505,-326.689561,-326.728954,8
11637,CC1C2CC1(N2)C#N,4.4624,70.3,-0.2598,0.0079,0.2677,0.13187,27.137,-342.72828,-342.721167,-342.720223,-342.759527,8
11638,CC1C2CC1(O2)C#C,2.0872,72.07,-0.2391,0.015,0.2541,0.128867,28.879,-346.500143,-346.492688,-346.491743,-346.531573,8
11639,CC1C2CC1(O2)C#N,4.6195,66.44,-0.2632,-0.0074,0.2558,0.118528,26.853,-362.603663,-362.596556,-362.595611,-362.634918,8
11640,CC1N2CC1(C2)C#C,1.2857,75.45,-0.2388,0.0364,0.2752,0.142044,29.061,-326.614498,-326.607025,-326.60608,-326.645998,8
11641,CC1N2CC1(C2)C#N,2.4155,69.91,-0.2576,0.0152,0.2728,0.131761,27.04,-342.720576,-342.713444,-342.7125,-342.751908,8
11642,CN1C2CC1(C2)C#C,1.1219,76.47,-0.2174,0.0296,0.247,0.141306,29.341,-326.613041,-326.605575,-326.604631,-326.644379,8
11643,CN1C2CC1(C2)C#N,4.1557,70.77,-0.2378,0.0081,0.2459,0.131073,27.27,-342.718324,-342.711214,-342.71027,-342.749483,8
11644,NC1C2CC1(N2)C#N,3.6301,67.4,-0.2481,0.0067,0.2548,0.120992,26.799,-358.775623,-358.76868,-358.767735,-358.80663,8
11645,NC1C2CC1(O2)C#N,4.0282,63.67,-0.2527,-0.0083,0.2444,0.107645,26.531,-378.650358,-378.64342,-378.642476,-378.681372,8
11646,OC1C2CC1(C2)C#C,1.4885,72.33,-0.2452,0.0405,0.2857,0.130037,28.712,-346.517104,-346.509838,-346.508894,-346.548255,8
11647,OC1C2CC1(C2)C#N,5.2297,66.75,-0.2822,0.0262,0.3085,0.119868,26.574,-362.624166,-362.617218,-362.616273,-362.655195,8
11648,OC1C2CC1(N2)C#C,1.9467,69.07,-0.2407,0.0243,0.265,0.118574,27.886,-362.551858,-362.544721,-362.543777,-362.58293,8
11649,OC1C2CC1(N2)C#N,3.6252,63.57,-0.2646,0.0034,0.268,0.108352,25.778,-378.656894,-378.650138,-378.649194,-378.687759,8
11650,OC1C2CC1(O2)C#C,1.886,65.18,-0.2419,0.0103,0.2523,0.105408,27.545,-382.427686,-382.420565,-382.41962,-382.458757,8
11651,OC1C2CC1(O2)C#N,3.6466,59.73,-0.267,-0.0116,0.2555,0.095035,25.522,-398.531001,-398.524226,-398.523282,-398.561905,8
11652,CC1C2CC1(C2)C=O,2.7969,73.44,-0.2439,-0.0271,0.2168,0.153652,28.69,-347.764857,-347.757248,-347.756304,-347.796999,8
11653,CC1C2CC1(O2)C=O,2.3464,65.81,-0.2499,-0.041,0.2089,0.12848,27.936,-383.676038,-383.668373,-383.667429,-383.708591,8
11654,CC1N2CC1(C2)C=O,1.785,69.45,-0.2261,-0.0372,0.1888,0.141859,28.023,-363.787487,-363.779913,-363.778969,-363.819751,8
11655,CN1C2CC1(C2)C=O,2.1956,70.14,-0.2287,-0.0376,0.1911,0.14123,28.241,-363.787919,-363.780369,-363.779425,-363.819933,8
11656,OC1C2CC1(C2)C=O,2.6413,66.33,-0.2454,-0.0303,0.2151,0.130057,27.479,-383.692429,-383.685146,-383.684202,-383.724158,8
11657,OC1C2CC1(N2)C=O,1.0316,62.29,-0.2528,-0.046,0.2067,0.118591,26.66,-399.727552,-399.720357,-399.719413,-399.759291,8
11658,OC1C2CC1(O2)C=O,1.0771,58.84,-0.2535,-0.0458,0.2076,0.104959,26.58,-419.603376,-419.595997,-419.595052,-419.63607,8
11659,CCC12CC(C1)C2=O,2.8723,72.1,-0.2353,0.0152,0.2505,0.153922,28.918,-347.781735,-347.774084,-347.773139,-347.81385,8
11660,CCC12CC(N1)C2=O,3.3975,68.92,-0.2456,0.0012,0.2468,0.141861,28.477,-363.810838,-363.803195,-363.802251,-363.842987,8
11661,CCC12CC(O1)C2=O,2.6324,65.36,-0.2517,-0.0079,0.2438,0.128962,28.051,-383.691256,-383.683653,-383.682708,-383.723341,8
11662,COC12CC(C1)C2=O,2.2956,65.15,-0.229,0.008,0.237,0.129959,27.424,-383.696424,-383.688981,-383.688037,-383.728407,8
11663,OCC12CC(C1)C2=O,2.8192,64.91,-0.2456,0.006,0.2516,0.130787,27.357,-383.701968,-383.694665,-383.693721,-383.733832,8
11664,OCC12CC(N1)C2=O,4.3442,61.95,-0.2515,-0.0071,0.2443,0.118758,26.88,-399.729573,-399.722347,-399.721403,-399.761222,8
11665,OCC12CC(O1)C2=O,1.7079,58.12,-0.2606,-0.0162,0.2444,0.105667,26.591,-419.608212,-419.600872,-419.599928,-419.640391,8
11666,CC1C2CC1(CO)C2,1.4543,75.76,-0.263,0.0752,0.3381,0.177235,31.27,-348.951087,-348.942922,-348.941978,-348.983508,8
11667,CC1C2CC1(CO)O2,2.2689,67.95,-0.2416,0.0742,0.3159,0.152957,30.053,-384.869292,-384.861394,-384.86045,-384.901408,8
11668,CC1N2CC1(CO)C2,2.9628,71.9,-0.2213,0.0681,0.2894,0.16558,30.53,-364.975995,-364.967889,-364.966945,-365.008502,8
11669,CCC12CC(C1)C2C,0.2477,82.6,-0.2784,0.0924,0.3708,0.200736,32.534,-313.03203,-313.023679,-313.022735,-313.064535,8
11670,CCC12CC(C1)C2O,1.4388,74.98,-0.2472,0.0742,0.3214,0.177088,31.401,-348.959763,-348.951647,-348.950703,-348.992113,8
11671,CCC12CC(O1)C2C,1.6896,75.32,-0.2312,0.0925,0.3237,0.175974,31.601,-348.95113,-348.942874,-348.94193,-348.983568,8
11672,CCC12CC(O1)C2O,1.689,67.9,-0.2483,0.0816,0.3299,0.153063,29.722,-384.880709,-384.872995,-384.872051,-384.912714,8
11673,CCC12CN(C1)C2C,1.9426,78.71,-0.2204,0.0811,0.3015,0.189061,31.807,-329.057308,-329.049001,-329.048057,-329.089922,8
11674,COC12CC(C1)C2C,0.9276,75.68,-0.2467,0.098,0.3447,0.176907,30.961,-348.950679,-348.942566,-348.941622,-348.983059,8
11675,COC12CC(C1)C2O,1.6772,68.4,-0.2475,0.0812,0.3287,0.153391,29.713,-384.877068,-384.869255,-384.868311,-384.909123,8
11676,COC12CN(C1)C2C,1.5555,72.15,-0.2392,0.0818,0.3209,0.165238,30.206,-364.978327,-364.970242,-364.969298,-365.010851,8
11677,OCC12CC(C1)C2O,1.8663,67.78,-0.2477,0.0649,0.3125,0.153752,30.104,-384.879218,-384.871329,-384.870385,-384.911403,8
11678,OCC12CC(O1)C2O,1.3991,60.64,-0.257,0.064,0.3211,0.129919,28.208,-420.800538,-420.793199,-420.792254,-420.832131,8
11679,N=C1CC2(CN12)C#N,4.2727,65.87,-0.2716,-0.0282,0.2434,0.096226,24.934,-357.608897,-357.602236,-357.601292,-357.639778,8
11680,N=C1OC2(CC12)C#C,2.5434,68.31,-0.2566,-0.0059,0.2507,0.094402,26.212,-361.395436,-361.38861,-361.387666,-361.426337,8
11681,N=C1OC2(CC12)C#N,2.8013,62.48,-0.2885,-0.0288,0.2597,0.084038,24.139,-377.496993,-377.490526,-377.489582,-377.52772,8
11682,O=C1CC2(CC12)C#C,2.7576,70.7,-0.2478,-0.0228,0.225,0.10581,27.187,-345.362115,-345.355032,-345.354088,-345.393339,8
11683,O=C1CC2(CC12)C#N,2.5795,64.68,-0.2684,-0.0426,0.2258,0.095664,24.972,-361.466989,-361.460302,-361.459358,-361.497997,8
11684,O=C1CC2(CN12)C#C,3.6411,66.34,-0.2554,-0.0245,0.2309,0.094121,26.289,-361.406196,-361.399253,-361.398309,-361.437264,8
11685,O=C1CC2(CN12)C#N,3.3901,60.55,-0.2782,-0.0452,0.2329,0.083823,24.174,-377.508584,-377.502019,-377.501075,-377.539439,8
11686,O=C1CC2(NC12)C#C,3.2878,67.26,-0.2403,-0.0312,0.2092,0.094124,26.511,-361.394994,-361.388008,-361.387064,-361.426164,8
11687,O=C1CC2(NC12)C#N,1.1247,61.43,-0.2667,-0.0512,0.2155,0.083829,24.383,-377.497729,-377.491119,-377.490175,-377.528695,8
11688,O=C1CC2(OC12)C#C,2.6988,63.12,-0.2511,-0.0418,0.2093,0.081275,25.724,-381.273553,-381.266673,-381.265729,-381.304678,8
11689,O=C1CC2(OC12)C#N,1.2766,57.42,-0.2758,-0.0629,0.2129,0.070916,23.678,-397.374415,-397.367893,-397.366948,-397.40534,8
11690,O=C1NC2(CC12)C#C,3.4182,66.5,-0.2462,-0.0087,0.2374,0.094787,26.338,-361.418361,-361.411512,-361.410568,-361.449237,8
11691,O=C1OC2(CC12)C#C,4.1488,62.63,-0.2651,-0.0181,0.247,0.082404,25.141,-381.298242,-381.291586,-381.290642,-381.329066,8
11692,O=C1OC2(CC12)C#N,3.804,57.0,-0.3031,-0.0415,0.2616,0.072025,23.093,-397.398704,-397.392401,-397.391457,-397.42935,8
11693,N=C1OC2(CC12)C=O,3.3457,62.28,-0.2669,-0.0482,0.2187,0.094604,24.912,-398.573437,-398.566688,-398.565743,-398.604602,8
11694,O=CC12CC(=O)C1N2,1.8882,60.67,-0.2586,-0.0593,0.1993,0.094662,24.986,-398.579243,-398.572387,-398.571442,-398.610628,8
11695,O=CC12CC(=O)C1O2,2.1449,57.3,-0.2646,-0.0699,0.1946,0.081327,24.524,-418.448668,-418.441776,-418.440832,-418.480202,8
11696,O=CC12CC1C(=O)C2,3.2371,64.51,-0.2576,-0.0494,0.2082,0.106066,25.824,-382.542272,-382.535288,-382.534344,-382.573721,8
11697,O=CC12CC1C(=O)N2,3.4319,60.91,-0.2577,-0.0478,0.2099,0.094411,25.663,-398.596024,-398.588956,-398.588012,-398.627588,8
11698,O=CC12CC1C(=O)O2,5.0097,56.85,-0.277,-0.0563,0.2207,0.08256,23.878,-418.4754,-418.468805,-418.467861,-418.506505,8
11699,O=CC12CN1C(=O)C2,3.1151,60.0,-0.2656,-0.0569,0.2087,0.094281,25.055,-398.585525,-398.578631,-398.577687,-398.616904,8
11700,CC1CC2(CC12)C#C,0.9197,80.16,-0.2289,0.0419,0.2708,0.152894,30.902,-310.6141,-310.606166,-310.605222,-310.645884,8
11701,CC1CC2(CC12)C#N,4.4868,74.14,-0.268,0.021,0.289,0.142928,28.586,-326.722119,-326.714598,-326.713654,-326.753705,8
11702,CC1CC2(CN12)C#C,1.7027,76.4,-0.2309,0.0226,0.2536,0.141179,30.031,-326.650494,-326.642721,-326.641776,-326.682121,8
11703,CC1CC2(CN12)C#N,4.8118,70.44,-0.2582,0.0008,0.259,0.131028,27.842,-342.756108,-342.74872,-342.747775,-342.787545,8
11704,CC1CC2(NC12)C#C,1.3078,77.1,-0.222,0.0323,0.2543,0.141521,30.058,-326.65347,-326.645694,-326.64475,-326.685133,8
11705,CC1CC2(NC12)C#N,3.5878,71.21,-0.252,0.0105,0.2625,0.131365,27.85,-342.759158,-342.751769,-342.750825,-342.790641,8
11706,CC1CC2(OC12)C#C,1.867,72.88,-0.2431,0.0202,0.2633,0.128606,29.298,-346.535276,-346.527606,-346.526662,-346.566893,8
11707,CC1CC2(OC12)C#N,4.4088,67.1,-0.2777,-0.0031,0.2746,0.118354,27.19,-362.639214,-362.631905,-362.630961,-362.670661,8
11708,CC1NC2(CC12)C#N,4.0089,70.99,-0.2362,0.0081,0.2443,0.131223,28.062,-342.755136,-342.747727,-342.746783,-342.786636,8
11709,CC1OC2(CC12)C#C,1.877,73.14,-0.2292,0.0198,0.249,0.128606,29.371,-346.530934,-346.523296,-346.522351,-346.562475,8
11710,CC1OC2(CC12)C#N,4.8405,67.22,-0.2595,-0.0032,0.2563,0.118405,27.217,-362.635534,-362.628269,-362.627325,-362.666901,8
11711,CN1CC2(CC12)C#N,4.4932,71.41,-0.2316,0.0164,0.248,0.130945,27.73,-342.751214,-342.7438,-342.742856,-342.78271,8
11712,OC1CC2(CC12)C#C,1.3321,72.71,-0.2334,0.0376,0.271,0.129444,29.569,-346.539287,-346.531642,-346.530698,-346.570878,8
11713,OC1CC2(CC12)C#N,4.2367,66.88,-0.2715,0.017,0.2885,0.119387,27.303,-362.646903,-362.639657,-362.638713,-362.678305,8
11714,OC1CC2(NC12)C#C,2.0964,69.11,-0.2339,0.0244,0.2583,0.118467,28.309,-362.580935,-362.573651,-362.572707,-362.612217,8
11715,OC1CC2(NC12)C#N,2.0725,63.49,-0.2634,0.0022,0.2656,0.108207,26.177,-378.685611,-378.67869,-378.677745,-378.716731,8
11716,OC1CC2(OC12)C#C,1.6968,65.07,-0.2502,0.0115,0.2617,0.105386,27.687,-382.460625,-382.453386,-382.452442,-382.491939,8
11717,OC1CC2(OC12)C#N,2.6975,59.55,-0.2783,-0.0121,0.2661,0.095055,25.631,-398.563479,-398.556587,-398.555643,-398.594634,8
11718,CC1CC2(CC12)C=O,3.2302,74.36,-0.2429,-0.0163,0.2266,0.153254,29.452,-347.796154,-347.78835,-347.787405,-347.828157,8
11719,CC1CC2(CN12)C=O,3.0019,70.25,-0.2443,-0.0306,0.2137,0.14144,28.729,-363.83162,-363.823919,-363.822975,-363.863536,8
11720,CC1CC2(NC12)C=O,2.8554,71.82,-0.2451,-0.0276,0.2175,0.14171,28.663,-363.834354,-363.8267,-363.825756,-363.866234,8
11721,CC1CC2(OC12)C=O,2.7448,67.13,-0.2589,-0.0383,0.2205,0.128766,28.068,-383.716191,-383.708563,-383.707619,-383.748134,8
11722,CC1OC2(CC12)C=O,4.3453,67.51,-0.2453,-0.0262,0.2191,0.128857,28.032,-383.710627,-383.703085,-383.702141,-383.742419,8
11723,CN1CC2(CC12)C=O,3.3943,71.32,-0.2222,-0.0215,0.2007,0.141321,28.594,-363.825038,-363.817335,-363.816391,-363.856959,8
11724,OC1CC2(CC12)C=O,2.3161,66.93,-0.2463,-0.0203,0.226,0.129755,28.16,-383.721063,-383.713526,-383.712582,-383.752898,8
11725,OC1CC2(NC12)C=O,2.4485,63.87,-0.2565,-0.036,0.2204,0.118562,27.037,-399.760767,-399.753557,-399.752612,-399.792309,8
11726,OC1CC2(OC12)C=O,1.4539,59.43,-0.2659,-0.0463,0.2196,0.105553,26.501,-419.640695,-419.633488,-419.632544,-419.672324,8
11727,CCC12CC(=O)C1N2,2.6728,69.69,-0.2406,-0.0193,0.2213,0.141954,28.78,-363.845588,-363.837877,-363.836933,-363.877824,8
11728,CCC12CC(=O)C1O2,3.3004,65.7,-0.2427,-0.0262,0.2164,0.128671,28.409,-383.722332,-383.71461,-383.713665,-383.754662,8
11729,CCC12CC1C(=N)O2,3.08,70.7,-0.2567,0.0226,0.2793,0.141857,28.866,-363.843812,-363.836166,-363.835222,-363.875835,8
11730,CCC12CC1C(=O)C2,3.5535,73.17,-0.2376,-0.0049,0.2327,0.153201,29.715,-347.80507,-347.797202,-347.796257,-347.83739,8
11731,CCC12CC1C(=O)N2,3.9992,69.22,-0.2432,0.0116,0.2547,0.142245,28.899,-363.864589,-363.856934,-363.85599,-363.896627,8
11732,CCC12CC1C(=O)O2,4.4198,65.3,-0.2722,0.0044,0.2766,0.129858,27.823,-383.747628,-383.740146,-383.739202,-383.77957,8
11733,CCC12CN1C(=O)C2,4.2073,68.8,-0.2453,-0.0079,0.2374,0.141561,28.88,-363.852759,-363.84501,-363.844066,-363.884985,8
11734,COC12CC1C(=O)C2,3.7066,66.25,-0.2421,-0.0107,0.2314,0.129074,28.21,-383.71542,-383.707777,-383.706833,-383.747593,8
11735,OCC12CC(=O)C1N2,1.6723,62.33,-0.247,-0.0259,0.2211,0.118769,27.299,-399.765735,-399.758328,-399.757384,-399.797847,8
11736,OCC12CC(=O)C1O2,2.1537,58.48,-0.2501,-0.0327,0.2174,0.105457,26.927,-419.641701,-419.634307,-419.633363,-419.673792,8
11737,OCC12CC1C(=N)O2,1.3817,63.4,-0.2642,0.0147,0.2789,0.118579,27.417,-399.762927,-399.755578,-399.754634,-399.79482,8
11738,OCC12CC1C(=O)C2,3.1957,65.9,-0.2439,-0.012,0.2319,0.129942,28.312,-383.725009,-383.717436,-383.716492,-383.757101,8
11739,OCC12CC1C(=O)N2,4.2378,61.78,-0.247,0.0072,0.2543,0.118911,27.57,-399.783038,-399.775663,-399.774719,-399.814789,8
11740,OCC12CC1C(=O)O2,2.9506,58.13,-0.2826,-0.0037,0.2789,0.1066,26.355,-419.666677,-419.659506,-419.658562,-419.69845,8
11741,OCC12CN1C(=O)C2,3.5881,61.63,-0.2521,-0.0145,0.2375,0.118244,27.504,-399.771436,-399.763968,-399.763024,-399.803484,8
11742,CC1CC2(CO)CC12,1.5295,75.61,-0.2494,0.0727,0.322,0.176694,32.091,-348.973512,-348.965018,-348.964073,-349.006301,8
11743,CC1CC2(CO)CN12,2.5829,71.19,-0.2354,0.0786,0.314,0.165894,30.616,-365.018093,-365.010134,-365.00919,-365.050073,8
11744,CC1CC2(CO)NC12,2.9338,72.46,-0.2235,0.0641,0.2876,0.165223,31.331,-365.013466,-365.00511,-365.004166,-365.046159,8
11745,CC1CC2(CO)OC12,1.8475,67.89,-0.2556,0.0716,0.3272,0.152766,30.446,-384.902177,-384.894005,-384.893061,-384.93482,8
11746,CC1OC2(CO)CC12,1.1935,67.9,-0.2327,0.0689,0.3016,0.152686,30.624,-384.89553,-384.887365,-384.886421,-384.928026,8
11747,CCC12CC(C)C1O2,1.7526,75.2,-0.2432,0.0854,0.3285,0.175858,31.988,-348.981782,-348.973272,-348.972328,-349.014632,8
11748,CCC12CC(O)C1N2,2.6167,71.61,-0.2448,0.0696,0.3144,0.165474,31.138,-365.024652,-365.016383,-365.015439,-365.057311,8
11749,CCC12CC(O)C1O2,2.2244,67.61,-0.2466,0.0781,0.3248,0.152753,30.336,-384.908001,-384.899948,-384.899004,-384.940495,8
11750,CCC12CC1C(C)C2,0.3028,82.42,-0.2415,0.089,0.3305,0.200154,33.384,-313.054111,-313.045418,-313.044474,-313.086987,8
11751,CCC12CC1C(C)O2,1.4387,75.46,-0.227,0.0851,0.3121,0.175939,32.007,-348.977072,-348.96862,-348.967676,-349.009766,8
11752,CCC12CC1C(O)C2,1.4485,75.26,-0.2444,0.0776,0.322,0.176687,32.09,-348.979809,-348.971389,-348.970445,-349.012498,8
11753,COC12CC1C(C)C2,0.8562,75.46,-0.2392,0.0932,0.3324,0.176172,31.842,-348.967048,-348.958608,-348.957663,-348.999702,8
11754,COC12CC1C(O)C2,1.5926,68.32,-0.2389,0.0753,0.3142,0.152683,30.544,-384.89226,-384.884094,-384.88315,-384.924739,8
11755,COC12CC1N(C)C2,1.6905,72.55,-0.2042,0.091,0.2952,0.164193,31.006,-364.996434,-364.988085,-364.987141,-365.029044,8
11756,OCC12CC(O)C1N2,2.2965,64.23,-0.249,0.0642,0.3132,0.14242,29.574,-400.945989,-400.938067,-400.937123,-400.978473,8
11757,OCC12CC(O)C1O2,1.3048,60.41,-0.2552,0.0643,0.3196,0.129592,28.844,-420.827877,-420.820145,-420.819201,-420.860177,8
11758,OCC12CC1C(O)C2,0.8864,68.0,-0.2486,0.0713,0.3199,0.153519,30.662,-384.901043,-384.892926,-384.891982,-384.933496,8
11759,C#CC12CC(C1)C=C2,0.7203,75.7,-0.2307,0.0087,0.2394,0.131162,26.983,-309.400561,-309.39403,-309.393086,-309.430815,8
11760,C#CC12CC(O1)C=C2,1.8664,67.85,-0.2416,-0.0072,0.2344,0.106641,25.708,-345.313932,-345.307571,-345.306627,-345.344099,8
11761,N#CC12CC(C1)C=C2,4.2865,69.98,-0.2507,-0.0094,0.2413,0.121032,24.81,-325.508288,-325.502133,-325.501189,-325.538357,8
11762,N#CC12CC(N1)C=C2,4.2835,66.32,-0.2536,-0.0165,0.2371,0.10931,24.16,-341.53746,-341.531396,-341.530452,-341.567478,8
11763,N#CC12CC(O1)C=C2,4.6716,62.28,-0.2632,-0.0272,0.236,0.096316,23.658,-361.417912,-361.411901,-361.410957,-361.447904,8
11764,C#CC12CC(C1)CC2,0.7728,78.15,-0.2521,0.049,0.3011,0.15565,28.134,-310.632209,-310.625375,-310.62443,-310.662794,8
11765,C#CC12CC(C1)CO2,1.8939,71.12,-0.2386,0.0344,0.273,0.131161,26.719,-346.545252,-346.538666,-346.537722,-346.575649,8
11766,C#CC12CC(C1)OC2,1.2238,70.81,-0.2442,0.0394,0.2836,0.131371,26.734,-346.547281,-346.540668,-346.539724,-346.577738,8
11767,C#CC12CC(CC1)O2,1.7753,70.68,-0.2483,0.0215,0.2698,0.131156,26.892,-346.550211,-346.543529,-346.542585,-346.580726,8
11768,N#CC12CC(C1)CC2,4.33,72.45,-0.3017,0.0288,0.3305,0.145558,25.961,-326.74046,-326.734002,-326.733057,-326.770857,8
11769,N#CC12CC(C1)CN2,4.5987,68.97,-0.2431,0.0226,0.2657,0.133952,25.379,-342.773134,-342.766789,-342.765845,-342.80343,8
11770,N#CC12CC(C1)CO2,5.0171,65.55,-0.2639,0.0133,0.2772,0.120903,24.666,-362.650529,-362.644294,-362.64335,-362.680751,8
11771,N#CC12CC(C1)OC2,3.0254,65.34,-0.2629,0.018,0.2809,0.121199,24.597,-362.653781,-362.647538,-362.646593,-362.684053,8
11772,N#CC12CC(CC1)N2,4.6976,68.77,-0.2631,0.014,0.2772,0.133989,25.298,-342.777164,-342.770806,-342.769862,-342.807503,8
11773,N#CC12CC(CC1)O2,4.665,65.09,-0.2727,-0.0008,0.2718,0.120858,24.849,-362.654801,-362.648468,-362.647524,-362.685142,8
11774,N#CC12CN(C1)CC2,3.111,68.81,-0.2512,0.0182,0.2695,0.134035,25.04,-342.76587,-342.759567,-342.758623,-342.796172,8
11775,O=CC12CC(C1)C=C2,2.7034,69.56,-0.2392,-0.0253,0.2139,0.131186,25.757,-346.576151,-346.56958,-346.568636,-346.606993,8
11776,O=CC12CC(N1)C=C2,3.2639,65.9,-0.2372,-0.0343,0.2029,0.119577,25.055,-362.607969,-362.601537,-362.600593,-362.638592,8
11777,O=CC12CC(O1)C=C2,4.13,62.14,-0.2493,-0.0345,0.2148,0.106542,24.561,-382.488393,-382.482004,-382.481059,-382.519026,8
11778,O=CC12CC(C1)CC2,2.8361,72.05,-0.2447,-0.0207,0.224,0.155638,26.895,-347.808066,-347.801195,-347.800251,-347.839246,8
11779,O=CC12CC(C1)CO2,2.7697,64.7,-0.2518,-0.0351,0.2167,0.130853,25.686,-383.723419,-383.71657,-383.715626,-383.756993,8
11780,O=CC12CC(C1)OC2,1.6182,64.95,-0.2507,-0.0324,0.2182,0.131329,25.511,-383.722076,-383.715423,-383.714478,-383.753163,8
11781,O=CC12CC(CC1)O2,2.6241,64.37,-0.2563,-0.0382,0.218,0.130998,25.831,-383.726978,-383.72018,-383.719236,-383.758299,8
11782,CCC12CC(C1)C=C2,0.2034,78.92,-0.221,0.0179,0.2389,0.178251,29.648,-311.842434,-311.835088,-311.834143,-311.873779,8
11783,CCC12CC(O1)C=C2,1.6035,71.29,-0.2316,0.0033,0.235,0.153937,28.402,-347.762674,-347.755503,-347.754559,-347.793902,8
11784,COC12CC(C1)C=C2,1.0292,71.92,-0.2273,0.0133,0.2406,0.154402,28.048,-347.758814,-347.75176,-347.750816,-347.789857,8
11785,OCC12CC(C1)C=C2,1.4277,72.09,-0.2203,0.0204,0.2407,0.154842,28.306,-347.762492,-347.75537,-347.754426,-347.79371,8
11786,OCC12CC(O1)C=C2,2.145,63.95,-0.2394,-0.0021,0.2373,0.130895,26.808,-383.68395,-383.677148,-383.676204,-383.714897,8
11787,CCC12CC(C1)CC2,0.1028,81.24,-0.2828,0.0838,0.3666,0.202725,30.752,-313.073197,-313.065597,-313.064653,-313.10479,8
11788,CCC12CC(C1)CO2,1.414,74.44,-0.2334,0.0868,0.3202,0.178385,29.434,-348.993932,-348.986523,-348.985579,-349.025401,8
11789,CCC12CC(C1)OC2,1.8083,73.93,-0.2343,0.0783,0.3125,0.178518,29.361,-348.98922,-348.981833,-348.980889,-349.020724,8
11790,CCC12CC(CC1)O2,1.4991,73.95,-0.2396,0.0844,0.3241,0.178365,29.609,-348.997746,-348.990244,-348.9893,-349.029398,8
11791,COC12CC(C1)CC2,1.0691,74.29,-0.2409,0.0871,0.3281,0.178923,29.162,-348.989704,-348.982358,-348.981413,-349.021123,8
11792,COC12CC(C1)OC2,1.4736,67.06,-0.24,0.0768,0.3168,0.154611,27.813,-384.903601,-384.896447,-384.895503,-384.93497,8
11793,OCC12CC(C1)CC2,1.3254,74.43,-0.2615,0.0744,0.3359,0.179251,29.479,-348.99388,-348.98647,-348.985526,-349.025334,8
11794,OCC12CC(C1)CO2,2.3977,67.14,-0.2462,0.0811,0.3272,0.155528,27.727,-384.915833,-384.908886,-384.907942,-384.946819,8
11795,OCC12CC(C1)OC2,2.8714,67.18,-0.2332,0.0664,0.2996,0.155051,28.075,-384.909563,-384.902373,-384.901429,-384.940916,8
11796,OCC12CC(CC1)O2,2.1034,66.6,-0.2493,0.072,0.3213,0.155356,28.0,-384.919564,-384.912477,-384.911533,-384.950763,8
11797,CC1C(=N)OC11CC1,2.607,70.2,-0.2485,0.0286,0.2771,0.141621,29.171,-363.851011,-363.843313,-363.842369,-363.882884,8
11798,CC1C(=O)CC11CC1,2.6707,72.32,-0.2372,-0.0183,0.219,0.152303,30.292,-347.802342,-347.794293,-347.793349,-347.834963,8
11799,CC1C(=O)CC11CN1,2.4809,68.72,-0.2382,-0.0236,0.2146,0.141082,29.386,-363.843376,-363.835499,-363.834555,-363.87576,8
11800,CC1C(=O)CC11CO1,1.8996,65.02,-0.2431,-0.0283,0.2149,0.128241,28.699,-383.726141,-383.718356,-383.717412,-383.75842,8
11801,CC1C(=O)NC11CC1,3.6133,69.55,-0.2387,0.0364,0.2751,0.141408,29.86,-363.87197,-363.86397,-363.863026,-363.904303,8
11802,CC1C(=O)OC11CC1,4.0475,65.02,-0.2706,0.0107,0.2813,0.12965,28.116,-383.755219,-383.747683,-383.746738,-383.786993,8
11803,CN1C(=O)CC12CC2,3.6543,70.55,-0.2285,0.0386,0.2671,0.141605,29.214,-363.869697,-363.861741,-363.860797,-363.902072,8
11804,NC1C(=N)OC11CC1,1.5016,66.83,-0.2477,0.0206,0.2683,0.131019,28.643,-379.894601,-379.88705,-379.886105,-379.926309,8
11805,NC1C(=O)OC11CC1,4.8103,61.74,-0.2538,0.0022,0.256,0.118789,27.755,-399.79574,-399.788359,-399.787415,-399.827314,8
11806,OC1C(=N)OC11CC1,1.4102,63.26,-0.2574,0.0138,0.2712,0.117741,28.067,-399.770926,-399.763267,-399.762323,-399.803099,8
11807,OC1C(=O)CC11CC1,2.4176,65.6,-0.2441,-0.0291,0.215,0.128984,28.972,-383.724546,-383.716734,-383.715789,-383.75683,8
11808,OC1C(=O)CC11CN1,1.3829,61.96,-0.2414,-0.0359,0.2054,0.117751,28.068,-399.765078,-399.75744,-399.756496,-399.797165,8
11809,OC1C(=O)CC11CO1,1.6452,58.04,-0.2493,-0.0427,0.2066,0.104608,27.522,-419.645918,-419.638243,-419.637299,-419.678228,8
11810,OC1C(=O)NC11CC1,2.6139,62.53,-0.245,0.0206,0.2656,0.117725,28.618,-399.791792,-399.783951,-399.783007,-399.824088,8
11811,OC1C(=O)OC11CC1,3.2386,58.2,-0.2632,-0.0035,0.2597,0.105874,26.973,-419.673137,-419.66576,-419.664816,-419.704859,8
11812,CC1CC2(CC2)C1=O,2.7552,73.81,-0.2321,-0.0165,0.2156,0.152951,30.006,-347.808255,-347.800161,-347.799217,-347.840974,8
11813,CC1CC2(CN2)C1=O,4.0328,70.26,-0.2319,-0.0261,0.2058,0.141584,29.139,-363.843889,-363.835964,-363.83502,-363.876418,8
11814,CC1CC2(CO2)C1=O,3.3217,66.38,-0.2414,-0.038,0.2034,0.12884,28.385,-383.725303,-383.717505,-383.716561,-383.757648,8
11815,CC1NC2(CC2)C1=O,2.4812,70.48,-0.2307,-0.022,0.2087,0.141365,29.466,-363.846685,-363.838761,-363.837817,-363.879048,8
11816,CC1OC2(CC2)C1=O,1.2366,66.98,-0.246,-0.0286,0.2174,0.128517,28.675,-383.728263,-383.720471,-383.719526,-383.760452,8
11817,CN1CC2(C1=O)CC2,3.5172,71.84,-0.2392,0.0361,0.2752,0.142211,28.829,-363.871886,-363.863847,-363.862903,-363.904496,8
11818,CN1CC2(CN2)C1=O,4.8554,68.17,-0.2394,0.025,0.2643,0.130842,27.956,-379.907657,-379.899799,-379.898855,-379.940082,8
11819,CN1CC2(CO2)C1=O,4.0634,64.37,-0.2484,0.0121,0.2605,0.118176,27.178,-399.789859,-399.782137,-399.781193,-399.822147,8
11820,OC1CC2(CC2)C1=O,2.0991,66.49,-0.2341,-0.0291,0.205,0.129157,28.895,-383.728258,-383.720283,-383.719339,-383.761036,8
11821,OC1CC2(CN2)C1=O,3.1487,62.9,-0.2402,-0.0391,0.2012,0.117772,28.015,-399.76387,-399.756074,-399.75513,-399.796462,8
11822,OC1CC2(CO2)C1=O,2.6887,59.08,-0.2503,-0.051,0.1993,0.104982,27.267,-419.644619,-419.636938,-419.635994,-419.677109,8
11823,CC1C(O)CC11CC1,1.3013,75.11,-0.248,0.0723,0.3203,0.176327,32.507,-348.979019,-348.970558,-348.969614,-349.011543,8
11824,CC1C(O)CC11CN1,1.0771,71.48,-0.237,0.0691,0.306,0.165091,31.521,-365.021433,-365.013171,-365.012227,-365.053862,8
11825,CC1C(O)CC11CO1,1.9972,67.75,-0.2549,0.0647,0.3196,0.152375,30.78,-384.905424,-384.897267,-384.896323,-384.937763,8
11826,CC1CC2(CC2)C1C,0.2142,81.86,-0.2582,0.0851,0.3433,0.200075,33.55,-313.053571,-313.044997,-313.044053,-313.086137,8
11827,CC1CC2(CC2)C1O,1.4267,74.75,-0.2485,0.0711,0.3195,0.176725,32.231,-348.982056,-348.973741,-348.972797,-349.014463,8
11828,CC1CC2(CN2)C1O,2.3533,72.12,-0.2383,0.0642,0.3025,0.165243,31.422,-365.019249,-365.011029,-365.010084,-365.051569,8
11829,CC1CC2(CO2)C1C,1.82,74.88,-0.2547,0.0736,0.3284,0.175959,32.034,-348.980654,-348.972223,-348.971279,-349.013245,8
11830,CC1CC2(CO2)C1O,1.9839,67.57,-0.2548,0.066,0.3209,0.15296,30.311,-384.908067,-384.900149,-384.899205,-384.940074,8
11831,CC1N(C)CC11CO1,2.3809,72.05,-0.2081,0.0779,0.286,0.163972,31.17,-365.012004,-365.003675,-365.00273,-365.044476,8
11832,CC1OC2(CC2)C1C,1.6365,75.04,-0.2214,0.0848,0.3061,0.175625,32.314,-348.981089,-348.972564,-348.97162,-349.014265,8
11833,CC1OC2(CC2)C1O,0.434,68.01,-0.2314,0.0644,0.2958,0.15231,30.956,-384.907359,-384.899143,-384.898198,-384.940096,8
11834,OC1CC2(CC2)C1O,2.1145,67.62,-0.2488,0.0642,0.3131,0.15343,30.578,-384.907664,-384.899789,-384.898844,-384.939585,8
11835,OC1CC2(CN2)C1O,2.8049,64.05,-0.252,0.0701,0.3221,0.142738,28.854,-400.954299,-400.946895,-400.945951,-400.985946,8
11836,OC1CC2(CO2)C1O,2.7985,60.46,-0.2582,0.0527,0.3109,0.129628,28.504,-420.834001,-420.826542,-420.825598,-420.865804,8
11837,C#CC1CC2(C1)CC2,0.7388,79.37,-0.2521,0.0514,0.3035,0.15304,30.408,-310.610457,-310.602611,-310.601667,-310.642653,8
11838,C#CC1CC2(CC2)O1,1.6797,71.66,-0.2337,0.0224,0.2561,0.128797,28.891,-346.530478,-346.522866,-346.521922,-346.562758,8
11839,C#CC1CC2(CO2)C1,1.6649,71.79,-0.2576,0.0472,0.3048,0.129113,28.717,-346.536344,-346.528804,-346.52786,-346.568255,8
11840,C1CC12CC(C2)C#N,4.2439,73.84,-0.2848,0.0306,0.3154,0.142931,28.221,-326.719074,-326.711612,-326.710668,-326.751114,8
11841,N#CC1CC2(CC2)N1,3.1343,69.46,-0.2366,0.0154,0.252,0.131346,27.649,-342.756368,-342.749027,-342.748082,-342.788357,8
11842,N#CC1CC2(CC2)O1,4.2753,66.17,-0.255,0.0007,0.2557,0.11852,26.821,-362.635958,-362.628711,-362.627766,-362.668031,8
11843,N#CC1CC2(CN2)C1,4.2401,70.29,-0.2581,0.0285,0.2865,0.13172,27.298,-342.760933,-342.753656,-342.752712,-342.792764,8
11844,N#CC1CC2(CO2)C1,4.2338,66.42,-0.2799,0.0258,0.3058,0.11896,26.55,-362.643928,-362.636771,-362.635827,-362.675654,8
11845,C1CC12CC(C2)C=O,2.8936,73.92,-0.2447,-0.0218,0.2229,0.153075,29.153,-347.788238,-347.780421,-347.779476,-347.820987,8
11846,O=CC1CC2(CC2)O1,2.8661,66.03,-0.2388,-0.0347,0.2041,0.128561,27.884,-383.709852,-383.702173,-383.701228,-383.742753,8
11847,O=CC1CC2(CN2)C1,2.5992,70.53,-0.2501,-0.0248,0.2253,0.141824,28.255,-363.830894,-363.823252,-363.822308,-363.863454,8
11848,O=CC1CC2(CO2)C1,2.0578,66.74,-0.2542,-0.0277,0.2265,0.129096,27.499,-383.714572,-383.707053,-383.706109,-383.747011,8
11849,C1CC12CN(C2)C=O,4.2784,71.71,-0.2392,0.026,0.2653,0.142278,27.934,-363.854438,-363.846654,-363.84571,-363.888249,8
11850,C1C2(N1)CN(C2)C=O,3.3553,68.05,-0.2441,0.0208,0.2649,0.131036,27.035,-379.895621,-379.888038,-379.887093,-379.92878,8
11851,C1C2(CN1C=O)CO2,3.598,64.18,-0.2492,0.0157,0.2649,0.118253,26.308,-399.777699,-399.770271,-399.769327,-399.810333,8
11852,CN=C1CC2(O1)CC2,2.1516,72.69,-0.2384,0.0323,0.2707,0.141144,29.138,-363.842109,-363.834149,-363.833205,-363.874747,8
11853,CCC1CC2(C1)CC2,0.2114,83.22,-0.2594,0.0888,0.3482,0.200133,33.015,-313.053212,-313.044577,-313.043633,-313.086554,8
11854,CCC1CC2(CC2)O1,1.4924,75.99,-0.2228,0.0835,0.3063,0.176172,31.52,-348.980273,-348.971924,-348.97098,-349.013419,8
11855,CCC1CC2(CO2)C1,1.9242,75.74,-0.2565,0.0776,0.3341,0.17625,31.337,-348.980009,-348.971687,-348.970743,-349.012996,8
11856,CCN1CC2(C1)CO2,2.2823,73.3,-0.2151,0.082,0.2971,0.164348,30.369,-365.01215,-365.003954,-365.00301,-365.044948,8
11857,COC1CC2(C1)CC2,1.0278,76.57,-0.243,0.0838,0.3267,0.176326,31.336,-348.969185,-348.960847,-348.959903,-349.002146,8
11858,COC1CC2(CN2)C1,2.4844,72.91,-0.24,0.0775,0.3175,0.165126,30.416,-365.011477,-365.003318,-365.002374,-365.044283,8
11859,COC1CC2(CO2)C1,2.4399,69.07,-0.2526,0.0702,0.3228,0.152323,29.699,-384.895107,-384.887059,-384.886115,-384.927818,8
11860,C1CC12CC(C2)CO,1.3341,76.08,-0.2594,0.0772,0.3365,0.176781,31.687,-348.973464,-348.965066,-348.964121,-349.006696,8
11861,OCC1CC2(CC2)O1,2.4312,68.4,-0.2325,0.069,0.3015,0.15334,29.757,-384.902174,-384.894301,-384.893356,-384.934852,8
11862,OCC1CC2(CN2)C1,1.3044,72.48,-0.2374,0.0744,0.3117,0.16567,30.733,-365.016416,-365.008222,-365.007278,-365.049344,8
11863,OCC1CC2(CO2)C1,1.9276,68.68,-0.2572,0.0732,0.3304,0.152854,30.024,-384.900302,-384.89221,-384.891265,-384.933156,8
11864,N=C1OC2(CC2)C=C1,4.1701,72.65,-0.2283,-0.0326,0.1958,0.119913,25.787,-362.66976,-362.66322,-362.662276,-362.700321,8
11865,C1CC12CC(=O)C=C2,3.8465,73.52,-0.2342,-0.0424,0.1918,0.131287,26.635,-346.630415,-346.623568,-346.622624,-346.661571,8
11866,O=C1CC2(CN2)C=C1,2.7207,69.29,-0.2417,-0.0503,0.1914,0.120062,25.709,-362.669605,-362.662923,-362.661979,-362.700614,8
11867,O=C1CC2(CO2)C=C1,2.9461,65.58,-0.2466,-0.0585,0.1881,0.107226,24.987,-382.552117,-382.545545,-382.5446,-382.583048,8
11868,C1CC12C=CC(=O)N2,4.5764,70.16,-0.2322,-0.0272,0.2051,0.119792,26.548,-362.695793,-362.688831,-362.687887,-362.727337,8
11869,C1CC12C=CC(=O)O2,4.8637,66.48,-0.2569,-0.0439,0.213,0.107823,24.747,-382.57572,-382.569348,-382.568404,-382.606171,8
11870,N=C1CC2(CC2)CO1,3.1789,69.71,-0.2543,0.0316,0.2858,0.143801,27.208,-363.871628,-363.864604,-363.86366,-363.902946,8
11871,N=C1CC2(CN2)CO1,2.8289,66.14,-0.2532,0.0266,0.2798,0.13248,26.348,-379.912634,-379.905738,-379.904793,-379.943939,8
11872,N=C1CC2(CO2)CO1,3.4517,62.58,-0.2592,0.0226,0.2818,0.119464,25.724,-399.795089,-399.788247,-399.787303,-399.826424,8
11873,N=C1CCC2(CC2)O1,3.0638,70.1,-0.2442,0.0306,0.2748,0.143436,27.445,-363.874942,-363.86792,-363.866976,-363.9062,8
11874,N=C1OCC2(CC2)O1,4.2081,63.06,-0.2493,0.0549,0.3042,0.11971,25.659,-399.802872,-399.796109,-399.795165,-399.834067,8
11875,C1CC12CC(=O)NC2,3.7689,68.55,-0.2369,0.0374,0.2743,0.144044,27.576,-363.898201,-363.891058,-363.890114,-363.929692,8
11876,C1CC12CC(=O)OC2,4.3927,64.52,-0.2623,0.0152,0.2774,0.131634,26.256,-383.774169,-383.7673,-383.766355,-383.805411,8
11877,O=C1CC2(CN2)CN1,3.0892,65.04,-0.2424,0.0332,0.2757,0.132709,26.738,-379.939838,-379.932815,-379.931871,-379.971337,8
11878,O=C1CC2(CN2)CO1,4.2727,61.01,-0.265,0.01,0.275,0.120303,25.399,-399.814812,-399.808075,-399.80713,-399.846026,8
11879,O=C1CC2(CO2)CN1,3.9449,61.48,-0.2452,0.0299,0.2751,0.119742,26.097,-399.822685,-399.815721,-399.814777,-399.854228,8
11880,O=C1CC2(CO2)CO1,4.4925,57.47,-0.2696,0.0061,0.2757,0.107294,24.777,-419.697313,-419.690631,-419.689686,-419.728571,8
11881,C1CC2(CC2)CC1=O,2.785,71.6,-0.2346,-0.0134,0.2212,0.15431,28.483,-347.828952,-347.821664,-347.82072,-347.860613,8
11882,C1CC2(CC2)NC1=O,3.75,69.31,-0.2312,0.0363,0.2675,0.14364,27.942,-363.899108,-363.89192,-363.890976,-363.93057,8
11883,C1CC2(CC2)OC1=O,4.1862,65.05,-0.2617,0.0145,0.2762,0.131254,26.497,-383.777504,-383.770622,-383.769678,-383.8087,8
11884,O=C1CCC2(CN2)C1,3.569,68.12,-0.2348,-0.0169,0.2179,0.143054,27.58,-363.870264,-363.863126,-363.862182,-363.901845,8
11885,O=C1CCC2(CO2)C1,3.0343,64.45,-0.2423,-0.021,0.2213,0.130139,26.938,-383.753872,-383.746795,-383.745851,-383.785482,8
11886,C1CC12CC(=O)CO2,1.9174,64.9,-0.2434,-0.0246,0.2188,0.130068,27.035,-383.74601,-383.738982,-383.738038,-383.777376,8
11887,C1CC12COC(=O)N2,4.9619,61.61,-0.2462,0.0517,0.2978,0.120292,25.905,-399.83299,-399.826193,-399.825249,-399.864066,8
11888,C1CC12CNC(=O)N2,3.9575,65.38,-0.2316,0.0614,0.2929,0.13282,27.151,-379.955475,-379.948526,-379.947582,-379.986467,8
11889,C1CC12CNC(=O)O2,4.7658,61.6,-0.2582,0.054,0.3122,0.120319,25.83,-399.835612,-399.828831,-399.827887,-399.866703,8
11890,C1CC12COC(=O)O2,5.1272,57.95,-0.2784,0.0416,0.3201,0.107789,24.482,-419.711219,-419.704617,-419.703673,-419.742476,8
11891,CC1=CC2(CC1)CC2,0.3189,83.47,-0.2099,0.034,0.244,0.177627,30.813,-311.880793,-311.872842,-311.871898,-311.912979,8
11892,CC1=CC2(CC2)OC1,1.645,77.09,-0.2051,0.0227,0.2278,0.153129,29.504,-347.800196,-347.792429,-347.791485,-347.832245,8
11893,CC1=CC2(CN2)CC1,1.6859,80.21,-0.214,0.0218,0.2359,0.166457,29.887,-327.924364,-327.916562,-327.915618,-327.956505,8
11894,CC1=CC2(CO2)CC1,2.1961,75.79,-0.2307,0.017,0.2478,0.153642,29.152,-347.807788,-347.80004,-347.799096,-347.840256,8
11895,CC1=NC2(CC2)CO1,1.0291,71.1,-0.2232,0.029,0.2521,0.142534,28.109,-363.877012,-363.869488,-363.868544,-363.908969,8
11896,C1CC12COC(=N2)N,1.5609,67.22,-0.2063,0.0578,0.2642,0.132135,27.692,-379.932267,-379.925063,-379.924119,-379.963847,8
11897,CC1=CCC2(C1)CC2,0.3092,81.31,-0.2241,0.0362,0.2603,0.177501,30.646,-311.879055,-311.87116,-311.870215,-311.911507,8
11898,CC1=CCC2(CO2)C1,1.8345,74.12,-0.2338,0.029,0.2628,0.153448,29.092,-347.805675,-347.798056,-347.797111,-347.837683,8
11899,CC1=NCC2(O1)CC2,1.3577,69.73,-0.2297,0.031,0.2607,0.14226,28.174,-363.875341,-363.867825,-363.86688,-363.907355,8
11900,CC1CC2(CC2)C=C1,0.1628,82.1,-0.2184,0.0275,0.246,0.17788,30.53,-311.87469,-311.866946,-311.866001,-311.906682,8
11901,CC1CC2(CN2)C=C1,1.7364,78.1,-0.2242,0.0205,0.2447,0.166781,29.553,-327.916375,-327.908828,-327.907883,-327.948115,8
11902,CC1CC2(CO2)C=C1,1.9898,74.46,-0.24,0.0104,0.2505,0.15396,28.842,-347.800991,-347.793499,-347.792555,-347.83297,8
11903,CC1OC2(CC2)C=C1,1.2562,75.69,-0.2093,0.0167,0.226,0.15331,29.311,-347.79867,-347.791137,-347.790193,-347.830458,8
11904,OC1CC2(CC2)C=C1,1.7612,74.39,-0.2336,0.0123,0.246,0.154646,29.187,-347.799774,-347.792346,-347.791402,-347.83156,8
11905,OC1CC2(CN2)C=C1,0.7523,70.66,-0.2333,0.0066,0.2399,0.143429,28.239,-363.840939,-363.83369,-363.832746,-363.872561,8
11906,OC1CC2(CO2)C=C1,1.3992,67.06,-0.2539,-0.0032,0.2507,0.130566,27.529,-383.725265,-383.718068,-383.717124,-383.757234,8
11907,CC1CC2(CC2)CO1,1.4329,75.3,-0.2396,0.0933,0.3328,0.17757,30.457,-349.003232,-348.995224,-348.99428,-349.036071,8
11908,CC1CC2(CN2)CO1,2.3658,70.75,-0.2424,0.0741,0.3164,0.16661,29.449,-365.043014,-365.035284,-365.03434,-365.075288,8
11909,CC1CC2(CO2)CO1,1.7592,67.19,-0.2472,0.0781,0.3253,0.15365,28.814,-384.927106,-384.919448,-384.918504,-384.959345,8
11910,CC1CCC2(CC2)C1,0.2273,81.97,-0.2583,0.0874,0.3457,0.201547,32.025,-313.080842,-313.072666,-313.071722,-313.114165,8
11911,CC1CCC2(CC2)O1,1.3059,75.41,-0.2258,0.0857,0.3115,0.177305,30.673,-349.006733,-348.998732,-348.997788,-349.040043,8
11912,CC1CCC2(CO2)C1,1.8806,74.67,-0.2538,0.0766,0.3303,0.177612,30.409,-349.007639,-348.999781,-348.998837,-349.040119,8
11913,CC1COC2(CC2)C1,1.5368,75.26,-0.2218,0.0872,0.309,0.177452,30.602,-349.002046,-348.994082,-348.993138,-349.035165,8
11914,CC1OCC2(CC2)O1,0.9993,68.37,-0.2454,0.0896,0.335,0.153398,29.025,-384.931974,-384.924238,-384.923293,-384.964373,8
11915,OC1CCC2(CC2)C1,1.4188,74.61,-0.2592,0.0742,0.3334,0.178161,30.783,-349.004253,-348.996367,-348.995423,-349.037089,8
11916,OC1CCC2(CO2)C1,2.7787,67.41,-0.2571,0.0658,0.3229,0.154083,29.21,-384.930645,-384.923051,-384.922106,-384.962846,8
11917,OC1COC2(CC2)C1,1.1582,67.85,-0.2297,0.0651,0.2947,0.154044,29.343,-384.923746,-384.916098,-384.915154,-384.956272,8
11918,CC12CC1(CC2)C#C,0.9181,80.18,-0.2252,0.0404,0.2656,0.152671,31.207,-310.618945,-310.610904,-310.60996,-310.650813,8
11919,CC12CC1(CC2)C#N,4.3886,74.22,-0.2616,0.0195,0.2811,0.142669,28.921,-326.727051,-326.719423,-326.718478,-326.758713,8
11920,CC12CC1(CN2)C#N,4.4309,70.88,-0.245,0.0154,0.2604,0.131184,28.239,-342.764254,-342.756748,-342.755804,-342.795844,8
11921,CC12CC1(CO2)C#C,0.9789,72.77,-0.2284,0.032,0.2604,0.128458,29.743,-346.535479,-346.527669,-346.526725,-346.567229,8
11922,CC12CC1(CO2)C#N,2.9946,67.14,-0.258,0.0094,0.2674,0.1184,27.476,-362.642035,-362.634639,-362.633694,-362.673568,8
11923,CC12CC1(NC2)C#N,4.0575,70.88,-0.2327,0.0054,0.238,0.131108,28.313,-342.756493,-342.748945,-342.748,-342.788145,8
11924,CC12CC1(OC2)C#C,2.1709,72.95,-0.226,0.0162,0.2422,0.1284,29.65,-346.530302,-346.522495,-346.521551,-346.562079,8
11925,CC12CC1(OC2)C#N,4.8195,67.1,-0.2557,-0.0068,0.2489,0.11823,27.493,-362.634806,-362.627388,-362.626444,-362.666375,8
11926,CC12CCC1(N2)C#C,1.7702,76.42,-0.2375,0.0335,0.271,0.141147,30.345,-326.660939,-326.653059,-326.652115,-326.692712,8
11927,CC12CCC1(N2)C#N,5.002,70.6,-0.2735,0.0117,0.2851,0.131,28.176,-342.767484,-342.759985,-342.75904,-342.799067,8
11928,CC12CCC1(O2)C#C,1.912,72.84,-0.2377,0.0217,0.2594,0.128203,29.82,-346.543049,-346.535225,-346.534281,-346.574793,8
11929,CC12CCC1(O2)C#N,4.3243,67.12,-0.2704,-0.001,0.2694,0.117961,27.707,-362.647375,-362.639922,-362.638977,-362.67893,8
11930,NC12CC1(NC2)C#N,5.1219,68.01,-0.2277,0.0084,0.2361,0.120274,27.945,-358.80137,-358.794046,-358.793101,-358.832706,8
11931,NC12CC1(OC2)C#N,5.7489,64.15,-0.2421,-0.0043,0.2378,0.107372,27.13,-378.679196,-378.672006,-378.671062,-378.710441,8
11932,OC12CC1(CC2)C#C,1.1959,73.51,-0.2147,0.0401,0.2548,0.128762,30.228,-346.540753,-346.532868,-346.531924,-346.572568,8
11933,OC12CC1(CC2)C#N,4.2714,67.68,-0.2448,0.0189,0.2637,0.118902,27.805,-362.648614,-362.641226,-362.640282,-362.680096,8
11934,OC12CC1(NC2)C#C,1.345,70.11,-0.2091,0.0269,0.2361,0.117393,29.466,-362.572089,-362.564316,-362.563372,-362.603903,8
11935,OC12CC1(NC2)C#N,4.1549,64.46,-0.2303,0.0046,0.2349,0.107253,27.247,-378.677729,-378.670349,-378.669404,-378.709361,8
11936,OC12CC1(OC2)C#C,2.6465,66.23,-0.2241,0.0151,0.2392,0.104586,28.585,-382.450458,-382.442873,-382.441929,-382.482062,8
11937,OC12CC1(OC2)C#N,5.4382,60.55,-0.2509,-0.0085,0.2424,0.094274,26.465,-398.554583,-398.547294,-398.54635,-398.586239,8
11938,CC12CC1(CC2)C=O,2.8815,74.1,-0.2401,-0.0224,0.2177,0.152913,29.83,-347.799962,-347.792046,-347.791102,-347.83189,8
11939,CC12CC1(CO2)C=O,1.4868,67.12,-0.2446,-0.0298,0.2148,0.128773,28.333,-383.716102,-383.708424,-383.70748,-383.747964,8
11940,CC12CC1(OC2)C=O,2.7578,66.79,-0.2445,-0.0348,0.2097,0.128659,28.37,-383.712234,-383.704527,-383.703583,-383.744129,8
11941,CC12CCC1(N2)C=O,3.2641,70.62,-0.245,-0.0268,0.2183,0.14151,29.042,-363.842716,-363.834943,-363.833999,-363.874654,8
11942,CC12CCC1(O2)C=O,2.9483,67.27,-0.2558,-0.0381,0.2177,0.128384,28.602,-383.722902,-383.715142,-383.714197,-383.754882,8
11943,OC12CC1(CC2)C=O,2.6125,67.05,-0.229,-0.0244,0.2047,0.129523,28.308,-383.724104,-383.716671,-383.715727,-383.75561,8
11944,OC12CC1(NC2)C=O,2.1469,64.81,-0.215,-0.0282,0.1868,0.117721,28.083,-399.753392,-399.745829,-399.744885,-399.785127,8
11945,OC12CC1(OC2)C=O,2.8403,60.81,-0.2356,-0.0342,0.2015,0.104892,27.292,-419.633207,-419.625754,-419.62481,-419.664875,8
11946,CC12CC1(CO)CC2,1.5628,75.96,-0.2434,0.0726,0.316,0.17643,32.412,-348.977033,-348.968436,-348.967492,-349.009895,8
11947,CC12CC1(CO)CO2,1.6207,68.19,-0.2317,0.07,0.3017,0.152508,30.866,-384.896105,-384.887808,-384.886864,-384.928764,8
11948,CC12CC1(CO)OC2,2.292,68.21,-0.2346,0.0619,0.2965,0.152614,30.786,-384.895382,-384.887074,-384.88613,-384.928204,8
11949,CC12CCC1(CO)N2,1.0361,71.86,-0.2151,0.0562,0.2712,0.165228,31.748,-365.020297,-365.011866,-365.010922,-365.05281,8
11950,CC12CCC1(CO)O2,2.1511,68.14,-0.2495,0.074,0.3235,0.152334,30.99,-384.90878,-384.90046,-384.899516,-384.941506,8
11951,CCC12CC1(C)CC2,0.3151,82.8,-0.235,0.0866,0.3217,0.199834,33.729,-313.057892,-313.049071,-313.048127,-313.090885,8
11952,CCC12CC1(C)CO2,1.6975,75.64,-0.224,0.0833,0.3073,0.175783,32.256,-348.975645,-348.967041,-348.966097,-349.008523,8
11953,CCC12CC1(C)OC2,1.7906,75.4,-0.2237,0.0792,0.3029,0.175686,32.289,-348.975313,-348.966701,-348.965757,-349.008265,8
11954,CCC12CC1(O)CC2,1.031,75.47,-0.2383,0.0814,0.3198,0.176275,32.547,-348.981054,-348.972513,-348.971569,-349.013825,8
11955,CCC12CC1(O)CO2,1.9584,68.5,-0.2261,0.073,0.299,0.152145,31.083,-384.89694,-384.888632,-384.887688,-384.929604,8
11956,CCC12CCC1(C)O2,1.766,75.55,-0.2369,0.0873,0.3243,0.175449,32.529,-348.988411,-348.979739,-348.978795,-349.021346,8
11957,COC12CC1(C)CC2,0.7573,76.07,-0.2384,0.0964,0.3349,0.175896,32.171,-348.971628,-348.963039,-348.962095,-349.004422,8
11958,COC12CC1(C)OC2,1.874,68.83,-0.2276,0.0787,0.3063,0.151657,30.778,-384.886863,-384.878464,-384.87752,-384.919608,8
11959,COC12CC1(O)CC2,1.8362,68.73,-0.2227,0.0781,0.3007,0.151976,31.175,-384.891617,-384.883145,-384.882201,-384.924464,8
11960,OCC12CC1(O)CC2,0.766,68.63,-0.2452,0.0705,0.3156,0.15281,31.268,-384.900354,-384.892007,-384.891063,-384.933061,8
11961,OCC12CC1(O)CO2,2.4721,61.16,-0.2356,0.0599,0.2955,0.128939,29.629,-420.816547,-420.808523,-420.807579,-420.849175,8
11962,CC1(CCC12CC2)C,0.1259,81.65,-0.2607,0.0851,0.3458,0.199449,34.049,-313.055637,-313.047005,-313.04606,-313.088078,8
11963,CC1(C)CCC11CO1,1.7049,74.4,-0.2535,0.0821,0.3356,0.175478,32.46,-348.982988,-348.974546,-348.973602,-349.015328,8
11964,CC1(COC12CC2)C,1.7032,74.52,-0.2235,0.0799,0.3034,0.17535,32.544,-348.978148,-348.969638,-348.968694,-349.011003,8
11965,CC1(C2(CC2)CO1)C,1.6414,74.47,-0.2378,0.0822,0.32,0.175397,32.552,-348.982038,-348.973552,-348.972608,-349.014478,8
11966,CC1(C)OCC11CN1,1.964,70.89,-0.2423,0.0665,0.3088,0.164186,31.652,-365.023666,-365.015324,-365.01438,-365.056018,8
11967,CC1(C)OCC11CO1,1.6694,67.37,-0.2496,0.0803,0.3299,0.151351,30.955,-384.907018,-384.898721,-384.897777,-384.939408,8
11968,CC1(O)CCC11CC1,1.3553,75.02,-0.2482,0.075,0.3232,0.175827,32.94,-348.985069,-348.976664,-348.97572,-349.017202,8
11969,CC1(O)CCC11CN1,2.8023,71.38,-0.2336,0.0654,0.299,0.164661,32.021,-365.02804,-365.019742,-365.018798,-365.060169,8
11970,CC1(O)CCC11CO1,3.0249,67.72,-0.2548,0.0655,0.3203,0.151755,31.307,-384.906303,-384.898143,-384.897199,-384.938336,8
11971,CC1(O)COC11CC1,2.4142,67.89,-0.2267,0.0665,0.2931,0.151644,31.46,-384.904857,-384.896617,-384.895673,-384.93706,8
11972,CC1(C)C2CC2C1=O,3.0902,71.94,-0.233,-0.0078,0.2251,0.15271,30.488,-347.803586,-347.795605,-347.794661,-347.835362,8
11973,CC1(C)C2CN2C1=O,3.7974,67.72,-0.241,-0.0095,0.2315,0.141157,29.574,-363.849634,-363.841778,-363.840833,-363.881321,8
11974,CC1(C)C2NC2C1=O,3.5842,68.53,-0.2326,-0.0167,0.2159,0.140987,29.851,-363.837385,-363.829485,-363.828541,-363.869122,8
11975,CC1(C)C2OC2C1=O,2.7793,64.48,-0.2398,-0.0288,0.211,0.128139,29.127,-383.718579,-383.710743,-383.709799,-383.750341,8
11976,CC1(C)N2CC2C1=O,1.9837,68.69,-0.2389,-0.0213,0.2176,0.140797,29.721,-363.841656,-363.833764,-363.83282,-363.87342,8
11977,CC1(O)C2CC2C1=O,2.4149,65.01,-0.235,-0.015,0.22,0.128945,29.361,-383.728788,-383.721033,-383.720089,-383.760439,8
11978,CC1(O)C2CN2C1=N,1.9213,65.76,-0.2466,0.0001,0.2467,0.129599,29.349,-379.875932,-379.868191,-379.867247,-379.907483,8
11979,CC1(O)C2CN2C1=O,3.3562,60.83,-0.2403,-0.0187,0.2216,0.117277,28.528,-399.772219,-399.764568,-399.763624,-399.803763,8
11980,CC1(O)C2NC2C1=O,2.4571,61.55,-0.2362,-0.0235,0.2126,0.1172,28.743,-399.761991,-399.754306,-399.753361,-399.793618,8
11981,CC1(O)C2OC2C1=O,1.4187,57.64,-0.2422,-0.035,0.2073,0.10444,27.958,-419.642631,-419.635046,-419.634102,-419.674209,8
11982,CC1(C)C(O)C2CN12,1.818,70.85,-0.2319,0.0657,0.2975,0.164085,32.251,-365.019369,-365.010976,-365.010031,-365.051401,8
11983,CC1(C)C2CC2C1O,1.31,74.18,-0.2454,0.0708,0.3162,0.176126,32.868,-348.979563,-348.971192,-348.970248,-349.011446,8
11984,CC1(C)C2NC2C1O,2.6039,70.56,-0.2362,0.0773,0.3136,0.16513,31.653,-365.022491,-365.014446,-365.013502,-365.054134,8
11985,CC1(C)C2OC2C1O,1.8629,66.6,-0.2472,0.0764,0.3236,0.152162,31.072,-384.904654,-384.896608,-384.895664,-384.9364,8
11986,CC1(O)C2CC2C1O,1.3948,67.08,-0.2474,0.0727,0.3202,0.152425,31.767,-384.90716,-384.899012,-384.898068,-384.938893,8
11987,CC1(O)C2NC2C1O,3.1583,63.43,-0.2378,0.0689,0.3067,0.141353,30.568,-400.94864,-400.940818,-400.939874,-400.980133,8
11988,CC1(O)C2OC2C1O,0.8328,59.51,-0.2417,0.0666,0.3083,0.128334,30.016,-420.830623,-420.822794,-420.821849,-420.862212,8
11989,CC1C2CC2C1(C)C,0.2207,81.19,-0.249,0.0859,0.3349,0.199704,34.104,-313.052029,-313.043459,-313.042514,-313.083995,8
11990,CC1C2CC2C1(C)O,1.173,74.09,-0.2411,0.0738,0.315,0.175642,33.167,-348.979692,-348.971266,-348.970322,-349.011602,8
11991,CC1C2NC2C1(C)O,0.5985,70.82,-0.2281,0.0761,0.3042,0.164389,32.325,-365.019658,-365.011396,-365.010451,-365.051443,8
11992,CC1C2OC2C1(C)C,1.7554,73.91,-0.2483,0.0886,0.3369,0.175203,32.728,-348.977002,-348.968533,-348.967589,-349.009061,8
11993,CC1C2OC2C1(C)O,1.821,66.82,-0.2516,0.0688,0.3204,0.151424,31.666,-384.903348,-384.895096,-384.894152,-384.935237,8
11994,CC1N2CC2C1(C)C,1.6051,77.45,-0.2248,0.0809,0.3056,0.187865,33.382,-329.090626,-329.082084,-329.08114,-329.122649,8
11995,CC1N2CC2C1(C)O,2.5697,70.4,-0.2239,0.0673,0.2912,0.1641,32.284,-365.016922,-365.008637,-365.007693,-365.048713,8
11996,CC1(C)C=CC2CC12,0.1954,79.37,-0.2254,0.0236,0.249,0.17765,31.014,-311.873696,-311.866065,-311.865121,-311.904778,8
11997,CC1(C)C=CC2NC12,1.4521,75.85,-0.23,0.0162,0.2461,0.166225,30.208,-327.913116,-327.9056,-327.904656,-327.944148,8
11998,CC1(C)C=CC2OC12,1.8054,71.64,-0.2447,0.0021,0.2468,0.153415,29.502,-347.797052,-347.789592,-347.788648,-347.828104,8
11999,CC1(O)C=CC2CC12,1.1429,72.34,-0.2328,0.0128,0.2455,0.153685,30.055,-347.800444,-347.79292,-347.791976,-347.831525,8
12000,CC1(O)C=CC2NC12,0.3676,68.74,-0.2352,0.0065,0.2417,0.142229,29.28,-363.839405,-363.831976,-363.831032,-363.870471,8
12001,CC1(O)C=CC2OC12,1.8866,64.52,-0.2485,-0.0075,0.2409,0.129457,28.544,-383.721976,-383.71463,-383.713685,-383.753023,8
12002,CC1(C)CCC2CC12,0.1574,80.5,-0.2611,0.0825,0.3436,0.201559,32.457,-313.083388,-313.075451,-313.074507,-313.114742,8
12003,CC1(C)CCC2OC12,1.778,73.3,-0.2542,0.0838,0.338,0.177401,30.929,-349.011613,-349.003832,-349.002888,-349.042983,8
12004,CC1(C)CCN2CC12,1.5086,76.86,-0.2261,0.0786,0.3047,0.189789,31.593,-329.11961,-329.111764,-329.110819,-329.150958,8
12005,CC1(C)COC2CC12,1.4087,73.19,-0.2267,0.0838,0.3105,0.177339,31.033,-348.998873,-348.991103,-348.990159,-349.030208,8
12006,CC1(C)OCC2CC12,1.4378,73.85,-0.2442,0.085,0.3292,0.177373,31.014,-349.010217,-349.002479,-349.001535,-349.041463,8
12007,CC1(C)OCC2NC12,2.7173,70.77,-0.2365,0.0745,0.311,0.165733,30.309,-365.049694,-365.041986,-365.041042,-365.081055,8
12008,CC1(C)OCC2OC12,2.1403,66.86,-0.251,0.0868,0.3378,0.152815,29.6,-384.933448,-384.925779,-384.924835,-384.964883,8
12009,CC1(O)CCC2CC12,1.2074,73.61,-0.2583,0.0729,0.3312,0.17789,31.339,-349.011971,-349.004251,-349.003307,-349.043189,8
12010,CC1(O)CCC2NC12,0.2408,70.25,-0.2345,0.0772,0.3117,0.166418,30.63,-365.055121,-365.047452,-365.046508,-365.086387,8
12011,CC1(O)CCC2OC12,1.7617,66.37,-0.2564,0.0702,0.3266,0.153444,29.963,-384.939113,-384.931456,-384.930511,-384.970481,8
12012,CC1(O)CCN2CC12,2.7482,70.01,-0.2287,0.0659,0.2946,0.16622,30.411,-365.04713,-365.039553,-365.038609,-365.078263,8
12013,CC1(O)COC2CC12,1.9428,66.31,-0.228,0.0668,0.2948,0.153538,29.944,-384.925007,-384.917448,-384.916503,-384.956199,8
12014,CC1(C)CC1C1CC1,0.1161,83.3,-0.2401,0.0897,0.3298,0.199274,34.516,-313.05194,-313.042895,-313.041951,-313.085521,8
12015,CC1(C)CC1C1CO1,1.5876,75.59,-0.256,0.0871,0.3431,0.175724,32.51,-348.976504,-348.967892,-348.966948,-349.009233,8
12016,CC1(C)CC1N1CC1,1.017,80.62,-0.2304,0.0914,0.3218,0.187468,33.461,-329.08782,-329.079027,-329.078083,-329.120803,8
12017,CC1(CN1C2CC2)C,1.1335,80.27,-0.2221,0.0869,0.309,0.187227,33.739,-329.089652,-329.080797,-329.079852,-329.122761,8
12018,CC1(C)NC1C1CN1,2.8519,75.51,-0.2308,0.0702,0.301,0.177488,32.27,-345.140788,-345.132269,-345.131325,-345.173367,8
12019,CC1(C)NC1C1CO1,2.7179,72.38,-0.242,0.0724,0.3144,0.163983,31.962,-365.019367,-365.010699,-365.009755,-365.052663,8
12020,CC1(C)OC1C1CC1,1.8177,76.21,-0.2508,0.0898,0.3406,0.174995,33.122,-348.9838,-348.974888,-348.973944,-349.017294,8
12021,CC1(C)OC1C1CN1,1.9741,71.7,-0.2426,0.0894,0.3319,0.164553,31.682,-365.025191,-365.016699,-365.015755,-365.057803,8
12022,CC1(C)OC1C1CO1,1.937,68.62,-0.2606,0.0773,0.338,0.151472,31.023,-384.904555,-384.896126,-384.895182,-384.93725,8
12023,CC1(O)CC1C1CC1,1.3308,76.15,-0.2446,0.0779,0.3225,0.175566,33.393,-348.976734,-348.967993,-348.967049,-349.009895,8
12024,CC1(O)CC1C1CO1,0.8038,68.24,-0.249,0.079,0.328,0.151962,31.408,-384.901565,-384.893235,-384.892291,-384.934026,8
12025,CC1(O)CC1N1CC1,0.5363,73.35,-0.2311,0.0813,0.3123,0.163736,32.377,-365.012404,-365.003867,-365.002922,-365.045191,8
12026,CC1(CC2CC12)C#C,0.5972,77.32,-0.248,0.0561,0.3042,0.152718,30.913,-310.60685,-310.599017,-310.598073,-310.638366,8
12027,CC1(CC2CC12)C#N,3.999,71.86,-0.2762,0.0374,0.3135,0.142546,28.761,-326.715846,-326.708366,-326.707422,-326.747215,8
12028,CC1(CC2CN12)C#C,1.7884,73.89,-0.2354,0.042,0.2774,0.140906,30.1,-326.64293,-326.635231,-326.634287,-326.674327,8
12029,CC1(CC2CN12)C#N,4.8393,68.43,-0.2559,0.022,0.2779,0.130623,28.029,-342.750389,-342.743028,-342.742083,-342.781642,8
12030,CC1(CC2NC12)C#C,1.4435,73.98,-0.2338,0.0533,0.287,0.141283,30.147,-326.646656,-326.638962,-326.638018,-326.678082,8
12031,CC1(CC2NC12)C#N,3.5958,68.59,-0.251,0.0339,0.2849,0.131118,27.987,-342.755254,-342.74793,-342.746985,-342.786503,8
12032,CC1(CC2OC12)C#C,1.278,69.99,-0.2529,0.0448,0.2977,0.128451,29.408,-346.530745,-346.523128,-346.522184,-346.562174,8
12033,CC1(CC2OC12)C#N,2.5511,64.71,-0.2779,0.0244,0.3024,0.118242,27.275,-362.638281,-362.631029,-362.630085,-362.669531,8
12034,CC1(CN2CC12)C#N,4.2687,68.24,-0.2551,0.0277,0.2828,0.130954,27.796,-342.750298,-342.742965,-342.742021,-342.781579,8
12035,CC1(NC2CC12)C#N,3.082,68.64,-0.2368,0.0195,0.2563,0.130856,28.246,-342.749946,-342.742583,-342.741639,-342.781196,8
12036,CC1(OC2CC12)C#C,1.6527,70.18,-0.2409,0.0288,0.2697,0.128262,29.512,-346.523989,-346.516391,-346.515447,-346.555345,8
12037,CC1(OC2CC12)C#N,4.1306,64.85,-0.264,0.0088,0.2729,0.117944,27.46,-362.630264,-362.623008,-362.622064,-362.661459,8
12038,NC1(CC2CC12)C#N,2.9298,68.75,-0.2657,0.0283,0.294,0.131675,28.267,-342.761235,-342.75387,-342.752926,-342.792545,8
12039,NC1(CC2NC12)C#N,4.2654,65.12,-0.2468,0.022,0.2688,0.120264,27.427,-358.799296,-358.792173,-358.791229,-358.830349,8
12040,NC1(CC2OC12)C#N,2.8262,61.31,-0.2572,0.0131,0.2703,0.107353,26.743,-378.681403,-378.674344,-378.673399,-378.712465,8
12041,NC1(CN2CC12)C#N,3.3107,65.23,-0.252,0.0159,0.2679,0.119967,27.356,-358.795299,-358.788053,-358.787109,-358.826552,8
12042,OC1(CC2CC12)C#C,1.147,70.44,-0.252,0.0339,0.286,0.129024,29.672,-346.533467,-346.525863,-346.524919,-346.564885,8
12043,OC1(CC2CC12)C#N,3.2632,65.11,-0.2799,0.0139,0.2938,0.118801,27.532,-362.640116,-362.632902,-362.631958,-362.671326,8
12044,OC1(CC2NC12)C#C,2.2315,66.98,-0.2337,0.0299,0.2636,0.117401,28.99,-362.568125,-362.560604,-362.55966,-362.599509,8
12045,OC1(CC2NC12)C#N,5.1273,61.4,-0.2653,0.0145,0.2797,0.107663,26.33,-378.679557,-378.672708,-378.671764,-378.71042,8
12046,OC1(CC2OC12)C#C,2.8701,63.06,-0.2514,0.0212,0.2726,0.104564,28.25,-382.451861,-382.444417,-382.443472,-382.483251,8
12047,OC1(CC2OC12)C#N,2.2029,57.9,-0.2778,0.0001,0.2779,0.094226,26.182,-398.556971,-398.549907,-398.548962,-398.58814,8
12048,OC1(CN2CC12)C#C,1.8295,66.81,-0.2436,0.0216,0.2652,0.117493,28.634,-362.569342,-362.561913,-362.560969,-362.600637,8
12049,OC1(CN2CC12)C#N,3.1053,61.7,-0.2602,0.0008,0.261,0.107033,26.654,-378.673937,-378.666836,-378.665892,-378.705083,8
12050,CC1(CC2CC12)C=O,2.4068,71.84,-0.2493,-0.0211,0.2281,0.152874,29.529,-347.786636,-347.778889,-347.777945,-347.818528,8
12051,CC1(CC2CN12)C=O,2.7527,68.09,-0.2437,-0.0247,0.219,0.14114,28.758,-363.82503,-363.81739,-363.816446,-363.856889,8
12052,CC1(CC2NC12)C=O,2.0808,68.48,-0.2392,-0.0252,0.2141,0.14145,28.759,-363.825639,-363.818033,-363.817089,-363.857435,8
12053,CC1(CC2OC12)C=O,0.9217,64.5,-0.256,-0.0332,0.2228,0.128603,28.07,-383.709027,-383.701493,-383.700549,-383.740822,8
12054,CC1(CN2CC12)C=O,3.4592,68.04,-0.2417,-0.0296,0.2121,0.141235,28.603,-363.821461,-363.813816,-363.812872,-363.85341,8
12055,CC1(OC2CC12)C=O,2.6912,64.65,-0.2406,-0.0323,0.2082,0.128279,28.358,-383.705349,-383.697718,-383.696773,-383.737406,8
12056,OC1(CC2CC12)C=O,2.5079,65.31,-0.2662,-0.0359,0.2303,0.129782,27.789,-383.719582,-383.712352,-383.711408,-383.750969,8
12057,OC1(CC2NC12)C=O,2.9504,61.15,-0.2507,-0.0314,0.2193,0.118164,27.141,-399.755561,-399.748412,-399.747468,-399.786933,8
12058,OC1(CC2OC12)C=O,2.9867,58.3,-0.2579,-0.0471,0.2108,0.105343,26.35,-419.636223,-419.629225,-419.628281,-419.667422,8
12059,OC1(CN2CC12)C=O,0.8581,61.78,-0.2563,-0.0449,0.2115,0.118227,26.787,-399.755077,-399.748021,-399.747077,-399.786312,8
12060,CC1(CO)CC2CC12,1.5284,74.36,-0.2507,0.0747,0.3255,0.176603,32.138,-348.971849,-348.963545,-348.962601,-349.003988,8
12061,CC1(CO)CC2CN12,0.6568,70.71,-0.2296,0.0716,0.3011,0.164997,31.306,-365.012368,-365.004212,-365.003268,-365.044378,8
12062,CC1(CO)CC2NC12,2.8064,71.13,-0.2255,0.0736,0.299,0.165207,31.361,-365.010551,-365.002383,-365.001439,-365.04261,8
12063,CC1(CO)CC2OC12,2.7965,67.06,-0.2505,0.0683,0.3187,0.152356,30.647,-384.894491,-384.886399,-384.885455,-384.926557,8
12064,CC1(CO)CN2CC12,1.7939,70.57,-0.2292,0.0685,0.2977,0.165151,31.143,-365.008823,-365.000657,-364.999713,-365.040913,8
12065,CC1(CO)OC2CC12,2.3566,66.98,-0.2392,0.0751,0.3143,0.152905,30.279,-384.896855,-384.889057,-384.888113,-384.928529,8
12066,CCC1(C)CC2CC12,0.2004,81.26,-0.2483,0.0875,0.3358,0.200245,33.298,-313.049048,-313.040629,-313.039685,-313.081278,8
12067,CCC1(C)CC2NC12,1.5581,78.04,-0.2243,0.0881,0.3124,0.188704,32.607,-329.088826,-329.080495,-329.079551,-329.121024,8
12068,CCC1(C)CC2OC12,1.7589,73.91,-0.2488,0.0838,0.3327,0.175852,31.91,-348.973161,-348.964892,-348.963947,-349.005374,8
12069,CCC1(C)CN2CC12,1.6966,77.37,-0.228,0.0803,0.3083,0.188709,32.336,-329.086108,-329.077803,-329.076859,-329.118364,8
12070,CCC1(C)OC2CC12,1.5178,74.23,-0.2309,0.0864,0.3174,0.175809,32.055,-348.9722,-348.963937,-348.962992,-349.004421,8
12071,CCC1(O)CC2CC12,1.1713,74.21,-0.242,0.0708,0.3128,0.17632,32.296,-348.977244,-348.968979,-348.968035,-349.009421,8
12072,CCC1(O)CC2NC12,0.656,70.92,-0.2276,0.0677,0.2953,0.164902,31.57,-365.016437,-365.00828,-365.007335,-365.048535,8
12073,CCC1(O)CC2OC12,1.8153,66.86,-0.2533,0.0611,0.3144,0.15205,30.854,-384.899965,-384.891882,-384.890937,-384.932053,8
12074,CCC1(O)CN2CC12,2.5326,70.39,-0.2279,0.062,0.2899,0.164746,31.352,-365.012927,-365.004787,-365.003843,-365.045059,8
12075,COC1(C)CC2CC12,1.1017,74.67,-0.24,0.0889,0.3288,0.176059,31.835,-348.969067,-348.960814,-348.95987,-349.001215,8
12076,COC1(C)CC2NC12,2.0772,71.4,-0.2267,0.0868,0.3135,0.164501,31.114,-365.003682,-364.995532,-364.994588,-365.035809,8
12077,COC1(C)CC2OC12,2.7186,67.33,-0.2484,0.0823,0.3308,0.151676,30.4,-384.887522,-384.879441,-384.878497,-384.919657,8
12078,COC1(C)CN2CC12,1.6455,70.91,-0.2296,0.0782,0.3078,0.164557,30.857,-365.005163,-364.997048,-364.996104,-365.037262,8
12079,OCC1(O)CC2CC12,2.0738,67.28,-0.2389,0.0616,0.3004,0.153504,30.542,-384.901002,-384.893188,-384.892244,-384.932712,8
12080,OCC1(O)CC2NC12,1.0863,63.89,-0.2289,0.0617,0.2905,0.141994,29.861,-400.940146,-400.932409,-400.931464,-400.971859,8
12081,OCC1(O)CC2OC12,1.5137,59.92,-0.2523,0.0551,0.3073,0.12908,29.158,-420.823432,-420.815761,-420.814817,-420.855169,8
12082,OCC1(O)CN2CC12,3.7613,63.52,-0.2268,0.0535,0.2803,0.141843,29.616,-400.936423,-400.92873,-400.927786,-400.968119,8
12083,CC1(CC1)C1CC1O,1.5232,74.93,-0.2432,0.0733,0.3165,0.176257,32.979,-348.971679,-348.963146,-348.962202,-349.004379,8
12084,CC1(CO1)C1CC1O,2.7387,67.13,-0.2316,0.0824,0.3141,0.15244,31.065,-384.903338,-384.895239,-384.894295,-384.935606,8
12085,CC1CC1C1(C)CC1,0.0501,81.67,-0.2413,0.0854,0.3267,0.199635,34.343,-313.046831,-313.037954,-313.03701,-313.079953,8
12086,CC1CC1C1(C)CO1,1.88,74.42,-0.2519,0.0814,0.3333,0.175345,32.84,-348.974303,-348.965548,-348.964604,-349.007801,8
12087,CC1CC1C1(O)CC1,1.3621,75.49,-0.2415,0.0726,0.3141,0.176057,33.088,-348.974635,-348.966048,-348.965104,-349.007647,8
12088,CC1CN1C1(C)CC1,1.1924,79.18,-0.2111,0.0901,0.3012,0.187451,33.643,-329.082093,-329.073308,-329.072364,-329.115371,8
12089,CC1NC1C1(C)CN1,2.3039,74.93,-0.2364,0.0674,0.3039,0.177163,32.521,-345.133654,-345.125059,-345.124115,-345.166994,8
12090,CC1NC1C1(C)CO1,2.7042,71.58,-0.2449,0.072,0.3169,0.164408,31.767,-365.020831,-365.012349,-365.011404,-365.053588,8
12091,CC1NC1C1(O)CC1,2.5515,72.19,-0.227,0.0666,0.2936,0.165134,31.799,-365.023825,-365.015646,-365.014702,-365.056097,8
12092,CC1OC1C1(C)CC1,1.6192,74.51,-0.2525,0.0895,0.342,0.175376,32.779,-348.975939,-348.967219,-348.966274,-349.009429,8
12093,CC1OC1C1(C)CN1,2.1983,71.03,-0.2445,0.074,0.3185,0.164086,31.894,-365.017538,-365.008941,-365.007997,-365.051043,8
12094,CC1OC1C1(C)CO1,2.4389,67.23,-0.2639,0.0772,0.3411,0.151172,31.252,-384.90205,-384.893497,-384.892553,-384.935432,8
12095,CC1OC1C1(O)CC1,1.4928,68.49,-0.2404,0.0865,0.3269,0.152128,31.302,-384.906258,-384.898058,-384.897114,-384.938646,8
12096,CN1CC1C1(C)CC1,1.3034,78.64,-0.2176,0.086,0.3036,0.187985,33.315,-329.078862,-329.07016,-329.069216,-329.111731,8
12097,CN1CC1C1(C)CN1,0.8402,75.08,-0.224,0.078,0.302,0.17651,32.497,-345.120965,-345.1123,-345.111356,-345.154151,8
12098,CN1CC1C1(C)CO1,1.5753,71.35,-0.2223,0.0893,0.3116,0.164039,31.62,-365.009487,-365.001077,-365.000133,-365.041937,8
12099,CN1CC1C1(O)CC1,2.5138,71.37,-0.2198,0.0678,0.2876,0.163615,32.554,-365.002918,-364.994177,-364.993233,-365.036029,8
12100,OC1CC1C1(O)CC1,2.8067,68.21,-0.22,0.0545,0.2745,0.152317,31.779,-384.897922,-384.889678,-384.888734,-384.930402,8
12101,CC1(CC1)OC2CC2,1.0337,75.66,-0.237,0.0928,0.3298,0.175351,32.484,-348.968173,-348.959687,-348.958743,-349.001171,8
12102,CC1(CC1)CC2CC2,0.1859,81.82,-0.2611,0.0862,0.3473,0.200039,33.654,-313.048745,-313.039984,-313.03904,-313.082227,8
12103,CC1(CC2CC2)CO1,1.6522,74.94,-0.2569,0.0879,0.3448,0.175916,32.069,-348.976077,-348.967502,-348.966557,-349.009523,8
12104,CC1(CC1)CC1OC1,1.6024,75.26,-0.2582,0.0877,0.346,0.176148,31.874,-348.973025,-348.964553,-348.963609,-349.006138,8
12105,CC1(CC2CO2)CO1,2.3871,67.5,-0.2628,0.079,0.3418,0.151935,30.34,-384.898236,-384.889889,-384.888945,-384.931606,8
12106,CC1(CC1)CN2CC2,0.9362,79.2,-0.2305,0.0836,0.3141,0.188284,32.577,-329.083955,-329.075385,-329.074441,-329.117045,8
12107,CC1(CN2CC2)CN1,0.8352,75.47,-0.2327,0.0822,0.315,0.177042,31.681,-345.126415,-345.117968,-345.117024,-345.159506,8
12108,CC1(CN2CC2)CO1,1.8452,71.66,-0.2391,0.0786,0.3178,0.164113,31.027,-365.009675,-365.001258,-365.000313,-365.042908,8
12109,C1CC1CC2(CC2)O,1.3516,74.61,-0.2507,0.0754,0.3262,0.176318,32.515,-348.974235,-348.965753,-348.964809,-349.007453,8
12110,OC1(CC1)CC1OC1,2.8664,68.18,-0.2372,0.0793,0.3165,0.152796,30.426,-384.900175,-384.892183,-384.891238,-384.932668,8
12111,C1CC1(CN2CC2)O,2.4724,72.29,-0.2348,0.0798,0.3146,0.164844,31.143,-365.011379,-365.00324,-365.002296,-365.04404,8
12112,CC1(CC1)C2(CC2)C,0.0512,81.3,-0.24,0.0864,0.3265,0.199805,34.398,-313.046998,-313.038445,-313.037501,-313.079351,8
12113,CC1(CC1)C1(C)CO1,1.7451,74.08,-0.2611,0.0916,0.3526,0.175349,33.017,-348.98092,-348.972313,-348.971369,-349.013518,8
12114,CC1(CC1)C2(CC2)O,1.3061,74.59,-0.2417,0.0745,0.3162,0.175867,33.365,-348.975963,-348.967555,-348.966611,-349.008411,8
12115,CC1(CN1)C1(C)CN1,2.975,74.26,-0.2371,0.072,0.3091,0.176918,32.802,-345.13532,-345.126746,-345.125802,-345.168223,8
12116,CC1(CN1)C1(C)CO1,2.3388,70.67,-0.2395,0.0765,0.316,0.164082,32.127,-365.021552,-365.013057,-365.012112,-365.054182,8
12117,CC1(CN1)C1(O)CC1,2.2261,70.79,-0.2384,0.0687,0.307,0.164357,32.655,-365.021028,-365.012584,-365.01164,-365.053406,8
12118,CC1(CO1)C1(C)CO1,0.001,67.07,-0.2598,0.079,0.3387,0.151443,31.358,-384.902586,-384.894262,-384.893318,-384.935329,8
12119,CC1(CO1)C1(O)CC1,1.5307,67.02,-0.2549,0.0687,0.3236,0.151374,32.05,-384.904672,-384.896246,-384.895302,-384.937141,8
12120,C1CC1(C2(CC2)O)O,0.0006,67.73,-0.2437,0.0708,0.3145,0.151901,32.389,-384.902919,-384.894704,-384.89376,-384.934996,8
12121,CC12CC1C1(C)CC21,0.3743,78.95,-0.1995,0.0935,0.2929,0.176346,31.564,-311.809874,-311.80202,-311.801076,-311.841243,8
12122,CC12CC1C1(C)CN21,1.3598,75.44,-0.2122,0.0819,0.2941,0.164549,30.805,-327.853165,-327.845418,-327.844474,-327.884479,8
12123,CC12CC1C1(C)NC21,1.7647,75.64,-0.1985,0.0853,0.2838,0.164824,30.793,-327.852114,-327.844398,-327.843454,-327.883382,8
12124,CC12CC1C1(C)OC21,1.9328,71.59,-0.221,0.0729,0.294,0.152031,30.16,-347.739567,-347.731892,-347.730948,-347.770868,8
12125,CC12CC1C1(O)CC21,1.0064,71.55,-0.2049,0.0815,0.2864,0.152633,30.446,-347.731288,-347.723728,-347.722783,-347.762368,8
12126,CC12NC1C1(C)NC21,3.0301,72.46,-0.1938,0.0788,0.2726,0.153008,30.127,-343.883619,-343.876001,-343.875057,-343.914836,8
12127,CC12NC1C1(C)OC21,3.4228,68.4,-0.2136,0.0658,0.2794,0.140273,29.457,-363.770984,-363.763418,-363.762473,-363.802225,8
12128,CC12NC1C1(O)CC21,1.0721,68.17,-0.204,0.0756,0.2797,0.141098,29.672,-363.773232,-363.76582,-363.764876,-363.8042,8
12129,CC12OC1C1(C)OC21,3.3599,64.46,-0.2432,0.0527,0.2959,0.127477,28.799,-383.656991,-383.649461,-383.648517,-383.688288,8
12130,CC12OC1C1(O)CC21,0.7599,64.15,-0.2271,0.0661,0.2932,0.128438,28.968,-383.659917,-383.652591,-383.651647,-383.69085,8
12131,OC12CC1C1(O)CC21,2.0653,64.14,-0.2107,0.0785,0.2892,0.128902,29.318,-383.652291,-383.645038,-383.644094,-383.683063,8
12132,CC12CC1C1(CC1)C2,0.3718,80.03,-0.2356,0.0968,0.3323,0.177064,30.784,-311.831667,-311.823982,-311.823037,-311.863109,8
12133,CC12CC1C1(CC1)O2,1.5137,72.88,-0.2221,0.0825,0.3046,0.152594,29.578,-347.751651,-347.744182,-347.743238,-347.782893,8
12134,CC12CC1C1(CO1)C2,2.1493,72.51,-0.2544,0.085,0.3394,0.15322,29.061,-347.758669,-347.751267,-347.750323,-347.789963,8
12135,CC12CC3(CC3)C1N2,1.422,76.31,-0.2399,0.092,0.3319,0.165838,29.893,-327.876133,-327.868585,-327.867641,-327.907507,8
12136,CC12CC3(CC3)C1O2,1.8305,72.71,-0.2416,0.0898,0.3314,0.152748,29.437,-347.756443,-347.748919,-347.747975,-347.787848,8
12137,CC12CC3(CN3)C1N2,2.5863,72.49,-0.2361,0.0769,0.313,0.154634,28.954,-343.917657,-343.910269,-343.909325,-343.948951,8
12138,CC12CC3(CN3)C1O2,3.0196,68.87,-0.2382,0.0775,0.3158,0.141604,28.459,-363.796919,-363.789581,-363.788637,-363.828189,8
12139,CC12CC3(CO3)C1N2,2.2841,68.84,-0.2512,0.0826,0.3338,0.141924,28.183,-363.801673,-363.794407,-363.793463,-363.832899,8
12140,CC12CC3(CO3)C1O2,3.3815,65.21,-0.247,0.076,0.323,0.128853,27.686,-383.679946,-383.67273,-383.671786,-383.71114,8
12141,OC12CC1C1(CC1)C2,1.1636,72.5,-0.2405,0.0825,0.323,0.153424,29.65,-347.753732,-347.746332,-347.745388,-347.784892,8
12142,OC12CC1C1(CN1)C2,1.2143,68.86,-0.2334,0.076,0.3094,0.14233,28.689,-363.796453,-363.789231,-363.788286,-363.827498,8
12143,OC12CC1C1(CO1)C2,1.5011,65.05,-0.254,0.0746,0.3287,0.129536,27.938,-383.679817,-383.67269,-383.671746,-383.710845,8
12144,C1CC12CC3(C2)CC3,0.0002,80.09,-0.254,0.0866,0.3406,0.177152,30.317,-311.829618,-311.821936,-311.820991,-311.863009,8
12145,C1CC12CC3(O2)CC3,1.475,73.02,-0.214,0.078,0.2921,0.152916,29.068,-347.753665,-347.746313,-347.745369,-347.785318,8
12146,C1CC12CC3(C2)CO3,1.7668,72.55,-0.2579,0.0708,0.3287,0.153314,28.657,-347.755556,-347.748241,-347.747297,-347.787275,8
12147,C1NC11CC2(CO2)C1,1.4782,68.95,-0.244,0.0623,0.3063,0.141952,27.813,-363.796845,-363.789645,-363.788701,-363.828744,8
12148,C1OC11CC2(CO2)C1,0.0066,65.24,-0.2596,0.052,0.3116,0.128925,27.176,-383.680143,-383.672949,-383.672005,-383.714719,8
12149,CC1C(CC1=O)C#C,2.061,71.92,-0.2428,-0.0235,0.2193,0.127837,30.471,-346.583868,-346.57553,-346.574585,-346.616809,8
12150,CC1C(CC1=O)C#N,2.0891,66.7,-0.2622,-0.0405,0.2217,0.117663,28.312,-362.690879,-362.682934,-362.68199,-362.723611,8
12151,CC1C(NC1=O)C#C,3.222,68.63,-0.2488,0.0222,0.271,0.117296,29.653,-362.65229,-362.644086,-362.643142,-362.685156,8
12152,CC1C(OC1=N)C#C,2.3874,69.61,-0.267,0.0085,0.2756,0.117364,29.059,-362.628765,-362.620811,-362.619867,-362.661197,8
12153,CC1C(OC1=N)C#N,3.0243,64.27,-0.2899,-0.0136,0.2763,0.106938,27.069,-378.731942,-378.724342,-378.723397,-378.764178,8
12154,CC1C(OC1=O)C#C,3.9656,64.37,-0.2725,0.0029,0.2753,0.105416,27.994,-382.532819,-382.525034,-382.524089,-382.56514,8
12155,CC1C(OC1=O)C#N,3.9422,59.21,-0.2974,-0.0194,0.278,0.094979,26.012,-398.635094,-398.627659,-398.626715,-398.667217,8
12156,CN1C(CC1=O)C#C,3.3284,69.19,-0.2493,0.023,0.2723,0.117416,29.062,-362.649983,-362.641772,-362.640828,-362.682939,8
12157,CN1C(CC1=O)C#N,2.8522,64.15,-0.27,0.0015,0.2715,0.107062,27.049,-378.754852,-378.746997,-378.746053,-378.787607,8
12158,NC1C(NC1=N)C#N,3.5163,65.32,-0.2536,0.0071,0.2607,0.108236,28.225,-374.894672,-374.88677,-374.885826,-374.927222,8
12159,NC1C(OC1=N)C#C,1.2495,66.4,-0.2501,0.0086,0.2587,0.106521,28.732,-378.671349,-378.663445,-378.662501,-378.703754,8
12160,NC1C(OC1=N)C#N,3.3179,61.16,-0.2703,-0.0132,0.2571,0.096,26.829,-394.774643,-394.767046,-394.766101,-394.806937,8
12161,NC1C(OC1=O)C#C,3.0018,61.15,-0.2502,-0.0043,0.2459,0.094525,27.719,-398.574611,-398.566876,-398.565932,-398.606891,8
12162,NC1C(OC1=O)C#N,3.845,56.11,-0.2721,-0.0251,0.247,0.084025,25.816,-414.677051,-414.669646,-414.668702,-414.709157,8
12163,OC1C(CC1=O)C#C,1.6718,65.12,-0.2497,-0.0364,0.2133,0.104349,29.238,-382.504408,-382.496305,-382.49536,-382.53705,8
12164,OC1C(CC1=O)C#N,2.7023,59.98,-0.2727,-0.0542,0.2185,0.094123,27.101,-398.610521,-398.602812,-398.601868,-398.642941,8
12165,OC1C(NC1=N)C#C,2.726,66.79,-0.2489,0.0196,0.2685,0.105772,29.355,-378.667396,-378.659326,-378.658382,-378.699911,8
12166,OC1C(NC1=N)C#N,4.0284,61.51,-0.2691,0.0015,0.2706,0.095362,27.348,-394.772401,-394.764654,-394.76371,-394.804811,8
12167,OC1C(NC1=O)C#C,2.293,61.43,-0.2544,0.0126,0.267,0.093539,28.447,-398.571677,-398.563615,-398.56267,-398.604505,8
12168,OC1C(OC1=N)C#C,1.6869,62.98,-0.2689,0.001,0.2699,0.093577,27.972,-398.548468,-398.540643,-398.539699,-398.580903,8
12169,OC1C(OC1=N)C#N,2.7466,57.22,-0.2947,-0.0187,0.276,0.082913,26.022,-414.650609,-414.64302,-414.642076,-414.683238,8
12170,OC1C(OC1=O)C#C,3.0838,57.29,-0.2692,-0.0101,0.2591,0.081525,26.897,-418.450271,-418.442609,-418.441665,-418.482628,8
12171,OC1C(OC1=O)C#N,3.2686,52.32,-0.2898,-0.0303,0.2596,0.07106,24.955,-434.551671,-434.544364,-434.54342,-434.583788,8
12172,CC1C(CC1=O)C=O,0.6642,67.56,-0.2551,-0.0331,0.222,0.127899,29.204,-383.762021,-383.753742,-383.752798,-383.795343,8
12173,CC1C(NC1=O)C=O,3.8327,63.09,-0.2548,-0.0404,0.2144,0.117403,28.288,-399.830907,-399.822839,-399.821895,-399.863839,8
12174,CC1C(OC1=N)C=O,3.5057,63.83,-0.2636,-0.0411,0.2225,0.117234,27.832,-399.804577,-399.79664,-399.795696,-399.837456,8
12175,CC1C(OC1=O)C=O,2.1447,59.0,-0.2748,-0.053,0.2218,0.105195,27.001,-419.710748,-419.70291,-419.701966,-419.743648,8
12176,CC1N(CC1=O)C=O,2.5167,64.19,-0.2576,-0.0453,0.2123,0.117157,27.977,-399.825444,-399.81741,-399.816466,-399.858475,8
12177,CN1C(CC1=O)C=O,3.7578,63.92,-0.2474,-0.0413,0.2061,0.117485,27.795,-399.828126,-399.820036,-399.819092,-399.861141,8
12178,OC1C(CC1=O)C=O,1.9779,60.61,-0.2595,-0.0422,0.2173,0.104668,27.755,-419.684371,-419.676415,-419.675471,-419.717304,8
12179,OC1C(NC1=N)C=O,3.3308,61.91,-0.2544,-0.0409,0.2135,0.10566,28.247,-415.845364,-415.837237,-415.836293,-415.878576,8
12180,OC1C(NC1=O)C=O,3.3966,56.64,-0.2573,-0.0443,0.213,0.093908,27.091,-435.750324,-435.742512,-435.741568,-435.783072,8
12181,OC1C(OC1=N)C=O,1.5238,56.92,-0.2712,-0.052,0.2191,0.093149,26.993,-435.724916,-435.716977,-435.716033,-435.758199,8
12182,CC1CC(C#C)C1=O,2.7316,72.15,-0.2379,-0.0245,0.2134,0.128125,30.303,-346.582139,-346.573813,-346.572869,-346.615126,8
12183,CC1CC(C#N)C1=O,5.3216,66.95,-0.2651,-0.0445,0.2206,0.117904,28.175,-362.688466,-362.680523,-362.679579,-362.721275,8
12184,CC1NC(C#C)C1=O,2.5952,68.87,-0.2433,-0.0315,0.2118,0.116601,29.607,-362.618756,-362.610589,-362.609645,-362.651567,8
12185,CC1NC(C#N)C1=O,5.4165,63.64,-0.2711,-0.0518,0.2194,0.106302,27.56,-378.723954,-378.716157,-378.715213,-378.756559,8
12186,CC1OC(C#C)C1=O,0.9382,64.8,-0.2528,-0.0401,0.2127,0.103994,28.624,-382.499459,-382.491421,-382.490476,-382.532314,8
12187,CC1OC(C#N)C1=O,3.9148,59.72,-0.283,-0.0616,0.2214,0.093616,26.617,-398.602493,-398.594817,-398.593873,-398.635117,8
12188,CN1CC(C#C)C1=O,3.6381,70.15,-0.2446,0.025,0.2696,0.117592,28.996,-362.648822,-362.640578,-362.639634,-362.68176,8
12189,CN1CC(C#N)C1=O,5.7594,64.97,-0.2684,0.0044,0.2728,0.107381,26.884,-378.75469,-378.746831,-378.745887,-378.787407,8
12190,OC1CC(C#C)C1=O,1.9333,64.86,-0.2472,-0.036,0.2112,0.104501,29.133,-382.502775,-382.494625,-382.493681,-382.535621,8
12191,CC1C(CN1C)C#N,3.7189,73.96,-0.2338,0.0255,0.2594,0.153426,30.755,-343.982838,-343.974359,-343.973414,-344.015733,8
12192,CC1C(O)CC1C#C,1.5945,73.85,-0.2506,0.0512,0.3018,0.152005,32.614,-347.759738,-347.751042,-347.750098,-347.792584,8
12193,CC1C(O)CC1C#N,4.7646,68.59,-0.2754,0.0311,0.3065,0.14183,30.459,-363.868517,-363.86019,-363.859245,-363.901215,8
12194,CC1CC(C#C)C1C,0.8372,81.04,-0.2522,0.0518,0.3039,0.175569,33.794,-311.834821,-311.825929,-311.824985,-311.867786,8
12195,CC1CC(C#C)C1O,1.3478,72.96,-0.2498,0.0377,0.2874,0.15241,32.184,-347.762683,-347.754212,-347.753268,-347.795193,8
12196,CC1CC(C#N)C1C,4.257,75.61,-0.3009,0.0315,0.3324,0.165434,31.63,-327.943933,-327.935414,-327.93447,-327.976753,8
12197,CC1CC(C#N)C1O,3.6356,69.13,-0.2777,0.0213,0.299,0.141967,30.244,-363.870551,-363.862333,-363.861389,-363.903093,8
12198,CC1CC(C#N)N1C,4.4996,73.72,-0.2386,0.0181,0.2567,0.153257,30.864,-343.981746,-343.973254,-343.97231,-344.014661,8
12199,CC1NC(C#N)C1C,4.6278,72.38,-0.2498,0.019,0.2688,0.153954,30.936,-343.983384,-343.974969,-343.974024,-344.016166,8
12200,CC1NC(C#N)C1N,3.8496,69.24,-0.2486,0.0159,0.2645,0.143234,30.434,-360.029503,-360.021209,-360.020265,-360.062257,8
12201,CC1NC(C#N)C1O,4.6927,65.64,-0.2592,0.0123,0.2715,0.130465,29.592,-379.908175,-379.900018,-379.899074,-379.94095,8
12202,CC1OC(C#C)C1C,1.8543,73.39,-0.2498,0.0251,0.275,0.15161,32.041,-347.757343,-347.7486,-347.747656,-347.791633,8
12203,CC1OC(C#C)C1O,0.6886,65.97,-0.2607,0.0129,0.2737,0.128269,30.571,-383.684653,-383.676337,-383.675393,-383.717466,8
12204,CC1OC(C#N)C1C,4.2764,67.86,-0.2752,0.0038,0.2791,0.141295,30.039,-363.863682,-363.855299,-363.854355,-363.897218,8
12205,CC1OC(C#N)C1N,3.401,64.42,-0.2578,0.0008,0.2586,0.130624,29.57,-379.910286,-379.902125,-379.901181,-379.943037,8
12206,CC1OC(C#N)C1O,4.1366,61.64,-0.2798,-0.0044,0.2755,0.117466,28.853,-399.787704,-399.779515,-399.778571,-399.820917,8
12207,NC1C(O)CC1C#N,5.2055,64.97,-0.2427,0.0322,0.2749,0.131133,29.793,-379.913393,-379.905327,-379.904383,-379.945699,8
12208,OC1CC(C#C)C1O,1.8719,66.12,-0.2494,0.0338,0.2832,0.12927,30.444,-383.687954,-383.68003,-383.679086,-383.719812,8
12209,OC1CC(C#N)C1O,3.9708,60.86,-0.2728,0.0154,0.2883,0.118826,28.472,-399.795362,-399.787712,-399.786768,-399.827218,8
12210,CC1CN(C=N)C1=O,5.1139,70.04,-0.2473,-0.0199,0.2274,0.130528,28.486,-379.946115,-379.938002,-379.937058,-379.979003,8
12211,CC1CN(C=O)C1=N,4.5237,68.68,-0.2549,-0.0256,0.2293,0.130617,28.321,-379.947451,-379.939451,-379.938506,-379.98013,8
12212,CC1CN(C=O)C1=O,5.7018,64.73,-0.2551,-0.0374,0.2176,0.118111,27.556,-399.844672,-399.836729,-399.835785,-399.877417,8
12213,CC1OC(C=O)C1=O,3.2802,60.34,-0.2589,-0.0608,0.198,0.103812,27.577,-419.679045,-419.671035,-419.670091,-419.712178,8
12214,CN1CC(C=O)C1=O,3.2051,64.76,-0.2507,-0.0341,0.2167,0.117853,27.642,-399.828967,-399.820826,-399.819882,-399.862186,8
12215,NC1CN(C=O)C1=O,4.5813,61.27,-0.2426,-0.0418,0.2009,0.107324,27.158,-415.886553,-415.878711,-415.877767,-415.919197,8
12216,OC1CN(C=N)C1=O,3.8852,62.67,-0.2492,-0.0303,0.2189,0.106808,27.307,-415.865315,-415.857391,-415.856447,-415.898132,8
12217,OC1CN(C=O)C1=N,3.0741,61.42,-0.2593,-0.0357,0.2236,0.106874,27.158,-415.867974,-415.860142,-415.859197,-415.900634,8
12218,OC1CN(C=O)C1=O,4.4768,57.51,-0.2561,-0.0476,0.2085,0.094346,26.4,-435.763251,-435.75549,-435.754546,-435.795928,8
12219,CC1C(O)CC1C=O,3.7992,68.38,-0.2394,-0.0163,0.2232,0.152269,31.223,-384.935852,-384.92731,-384.926365,-384.968967,8
12220,CC1C(O)CN1C=O,4.0659,66.95,-0.2402,0.0239,0.2641,0.141063,30.258,-401.006857,-400.998223,-400.997278,-401.04072,8
12221,CC1CC(C=O)C1C,3.0006,75.13,-0.2434,-0.021,0.2224,0.175713,32.497,-349.008966,-349.000094,-348.99915,-349.042701,8
12222,CC1CC(C=O)C1O,3.0606,67.59,-0.2509,-0.0379,0.213,0.152987,30.44,-384.941757,-384.933536,-384.932592,-384.974339,8
12223,CC1CC(C=O)N1C,3.005,73.68,-0.2266,-0.0263,0.2003,0.163393,31.867,-365.053548,-365.044641,-365.043697,-365.087294,8
12224,CC1CN(C=O)C1C,4.3808,73.81,-0.2374,0.0273,0.2647,0.16492,31.324,-365.082868,-365.074082,-365.073138,-365.116907,8
12225,CC1NC(C=O)C1O,3.2472,64.13,-0.2324,-0.0378,0.1946,0.141207,30.032,-400.98025,-400.971999,-400.971055,-401.013329,8
12226,CC1OC(C=O)C1C,3.4098,67.8,-0.2421,-0.0305,0.2116,0.151627,30.808,-384.934031,-384.925431,-384.924487,-384.967345,8
12227,CC1OC(C=O)C1O,1.5316,60.85,-0.254,-0.045,0.209,0.128155,29.32,-420.863479,-420.855287,-420.854342,-420.896599,8
12228,OC1CC(C=O)C1O,2.9081,60.67,-0.2609,-0.0455,0.2154,0.130266,28.289,-420.871488,-420.864017,-420.863073,-420.903054,8
12229,CN=C1NC(C)C1O,2.5583,71.26,-0.2305,0.0274,0.2579,0.152532,32.387,-381.109581,-381.100448,-381.099504,-381.143507,8
12230,CN=C1OC(C)C1C,2.301,74.8,-0.2433,0.0348,0.2782,0.164053,32.326,-365.071234,-365.062097,-365.061152,-365.105183,8
12231,CN=C1OC(C)C1N,1.1626,71.17,-0.2397,0.0253,0.265,0.15324,31.947,-381.114954,-381.105859,-381.104915,-381.148875,8
12232,CN=C1OC(C)C1O,0.9326,67.6,-0.2556,0.0179,0.2734,0.140286,31.188,-400.993884,-400.984858,-400.983914,-401.027868,8
12233,CC1C(CO)CC1=O,2.8232,68.3,-0.2364,-0.015,0.2214,0.15202,31.582,-384.945209,-384.936473,-384.935529,-384.978668,8
12234,CC1C(CO)NC1=O,4.0965,65.28,-0.2434,0.038,0.2814,0.141463,30.858,-401.018045,-401.009383,-401.008439,-401.051596,8
12235,CC1C(CO)OC1=N,1.2956,65.64,-0.2628,0.0217,0.2846,0.14188,30.08,-400.997438,-400.989157,-400.988213,-401.030412,8
12236,CC1C(CO)OC1=O,3.0118,60.68,-0.2752,0.0038,0.279,0.129834,29.073,-420.902044,-420.893898,-420.892954,-420.934955,8
12237,CCC1CC(=O)C1C,2.8173,75.35,-0.2355,-0.0145,0.221,0.175386,32.913,-349.024735,-349.015733,-349.014788,-349.058474,8
12238,CCC1CC(=O)C1O,2.1799,68.07,-0.2495,-0.0265,0.223,0.151861,31.638,-384.948238,-384.939443,-384.938499,-384.981786,8
12239,CCC1CC(=O)N1C,3.8258,73.42,-0.2383,0.0395,0.2778,0.164807,31.704,-365.096011,-365.087094,-365.08615,-365.129707,8
12240,CCC1NC(=O)C1C,3.7791,72.5,-0.2414,0.0383,0.2797,0.164876,32.18,-365.097748,-365.088859,-365.087915,-365.131361,8
12241,CCC1NC(=O)C1O,2.7776,65.29,-0.2491,0.0213,0.2705,0.141133,30.987,-401.019741,-401.010987,-401.010043,-401.053378,8
12242,CCC1OC(=N)C1C,2.7565,73.08,-0.2574,0.0311,0.2886,0.164998,31.625,-365.076978,-365.068304,-365.06736,-365.110303,8
12243,CCC1OC(=N)C1N,1.6158,69.55,-0.2467,0.0218,0.2686,0.154165,31.244,-381.120592,-381.111956,-381.111012,-381.153943,8
12244,CCC1OC(=N)C1O,1.4096,65.95,-0.269,0.0138,0.2828,0.141154,30.503,-400.999195,-400.990618,-400.989674,-401.032637,8
12245,CCC1OC(=O)C1C,4.1357,68.03,-0.2676,0.0135,0.2812,0.153005,30.598,-384.981696,-384.973174,-384.97223,-385.014918,8
12246,CCC1OC(=O)C1N,3.1265,64.54,-0.2453,0.0045,0.2498,0.142167,30.236,-401.024537,-401.016082,-401.015138,-401.057731,8
12247,CCC1OC(=O)C1O,2.8808,61.08,-0.2653,-0.0025,0.2629,0.129101,29.492,-420.901681,-420.893253,-420.892309,-420.935028,8
12248,CCN1CC(=O)C1C,2.6193,73.49,-0.2287,-0.0209,0.2079,0.163325,32.033,-365.06255,-365.053676,-365.052732,-365.096085,8
12249,CN1C(CO)CC1=O,2.2326,66.16,-0.244,0.0324,0.2764,0.141314,30.496,-401.016758,-401.008002,-401.007058,-401.050454,8
12250,COC1CC(=O)C1C,3.2657,69.18,-0.2381,-0.017,0.2211,0.151406,31.288,-384.940458,-384.931679,-384.930735,-384.974086,8
12251,COC1CC(=O)C1O,4.1528,61.82,-0.233,-0.0253,0.2077,0.128279,29.763,-420.862533,-420.854234,-420.853289,-420.895511,8
12252,NC1C(CO)OC1=N,0.8096,62.1,-0.2518,0.0123,0.2641,0.13103,29.712,-417.040832,-417.032587,-417.031643,-417.073828,8
12253,NC1C(CO)OC1=O,2.3762,57.2,-0.2528,-0.0053,0.2475,0.119004,28.712,-436.944631,-436.936562,-436.935618,-436.977481,8
12254,OCC1CC(=O)C1O,1.5225,61.01,-0.2509,-0.0286,0.2223,0.128559,30.243,-420.868597,-420.860131,-420.859187,-420.901765,8
12255,OCC1NC(=N)C1O,1.9719,63.02,-0.2393,0.0177,0.2569,0.129979,30.635,-417.03413,-417.025558,-417.024614,-417.067467,8
12256,OCC1NC(=O)C1O,2.7163,58.0,-0.2506,0.0185,0.2691,0.117956,29.515,-436.940304,-436.931896,-436.930951,-436.973552,8
12257,OCC1OC(=N)C1O,0.6288,58.55,-0.2675,0.005,0.2725,0.118012,28.975,-436.91918,-436.91098,-436.910036,-436.952299,8
12258,OCC1OC(=O)C1O,2.2544,53.76,-0.273,-0.0119,0.2612,0.10601,27.947,-456.82155,-456.813545,-456.812601,-456.854448,8
12259,CC1CC(CO)C1=O,3.3705,68.41,-0.2453,-0.0277,0.2176,0.152822,30.927,-384.95084,-384.942322,-384.941378,-384.984099,8
12260,CC1NC(CO)C1=O,3.8465,65.09,-0.2452,-0.0284,0.2168,0.1415,30.039,-400.992443,-400.984197,-400.983253,-401.02539,8
12261,CC1OC(CO)C1=O,1.8811,61.75,-0.2544,-0.0381,0.2163,0.128445,29.619,-420.870681,-420.862287,-420.861343,-420.904108,8
12262,CCC1CC(C)C1=O,2.5489,75.79,-0.2327,-0.015,0.2177,0.175632,32.8,-349.027697,-349.018641,-349.017697,-349.061576,8
12263,CCC1CC(O)C1=O,2.2297,68.51,-0.2466,-0.0264,0.2202,0.15209,31.579,-384.94921,-384.940402,-384.939457,-384.98275,8
12264,CCC1CN(C)C1=O,3.4158,73.95,-0.2404,0.0378,0.2782,0.165135,31.485,-365.09517,-365.086204,-365.08526,-365.128966,8
12265,CCC1NC(C)C1=O,2.5105,72.89,-0.2397,-0.022,0.2177,0.164101,32.161,-365.068298,-365.059357,-365.058413,-365.102182,8
12266,CCC1OC(C)C1=O,1.0935,69.12,-0.2498,-0.0291,0.2207,0.151482,31.249,-384.950429,-384.94161,-384.940665,-384.984246,8
12267,CCN1CC(C)C1=O,3.5178,73.83,-0.2386,0.0389,0.2775,0.165042,31.536,-365.096966,-365.088025,-365.087081,-365.131095,8
12268,CCN1CC(O)C1=O,2.6317,66.56,-0.2423,0.0246,0.2669,0.141409,30.344,-401.016868,-401.008121,-401.007176,-401.050919,8
12269,CN1CC(CO)C1=O,4.3702,66.5,-0.2522,0.0258,0.278,0.142337,29.629,-401.018031,-401.009605,-401.00866,-401.051224,8
12270,COC1CC(C)C1=O,2.1258,69.28,-0.2237,-0.0234,0.2003,0.151701,31.211,-384.938619,-384.929789,-384.928845,-384.97226,8
12271,COC1CC(O)C1=O,2.061,62.05,-0.2361,-0.035,0.2011,0.12811,29.985,-420.859261,-420.850691,-420.849747,-420.892581,8
12272,COC1CN(C)C1=O,2.6648,67.42,-0.2309,0.0261,0.257,0.141189,29.886,-401.005462,-400.99672,-400.995776,-401.039124,8
12273,OCC1CC(O)C1=O,2.0023,61.27,-0.2558,-0.0386,0.2172,0.129219,29.773,-420.871899,-420.863555,-420.862611,-420.905036,8
12274,CC1C(O)CC1CO,0.7125,70.91,-0.249,0.0727,0.3217,0.176122,33.713,-386.120933,-386.111869,-386.110925,-386.154197,8
12275,CC1CC(CO)C1C,1.2808,77.65,-0.2591,0.0754,0.3345,0.199417,35.064,-350.19359,-350.184151,-350.183206,-350.227414,8
12276,CC1CC(CO)C1O,1.5615,70.41,-0.2528,0.0588,0.3116,0.176155,33.681,-386.120588,-386.111472,-386.110528,-386.15419,8
12277,CC1OC(CO)C1C,2.7841,70.48,-0.2436,0.07,0.3136,0.176228,32.966,-386.125976,-386.117001,-386.116057,-386.159749,8
12278,CC1OC(CO)C1O,1.923,63.54,-0.2525,0.0452,0.2977,0.152615,31.693,-422.051372,-422.042668,-422.041724,-422.084879,8
12279,CCC1CC(C)C1C,0.1282,85.28,-0.2744,0.0804,0.3548,0.222833,36.342,-314.275307,-314.265672,-314.264728,-314.309259,8
12280,CCC1CC(C)C1O,1.3875,77.46,-0.2486,0.0635,0.3121,0.199564,34.996,-350.200931,-350.191569,-350.190625,-350.234692,8
12281,CCC1CC(O)C1C,1.2657,78.1,-0.2506,0.0743,0.3249,0.199357,35.146,-350.200902,-350.191485,-350.19054,-350.234673,8
12282,CCC1CC(O)C1O,1.1447,70.93,-0.2466,0.0569,0.3035,0.176225,33.445,-386.130021,-386.120985,-386.120041,-386.163659,8
12283,CCC1OC(C)C1C,1.598,78.28,-0.2374,0.0826,0.32,0.198947,34.729,-350.204527,-350.195035,-350.194091,-350.239065,8
12284,CCC1OC(C)C1O,0.3701,71.11,-0.2478,0.0542,0.302,0.175441,33.468,-386.130579,-386.121323,-386.120378,-386.164978,8
12285,COC1CC(C)C1C,1.0006,78.75,-0.2419,0.0803,0.3222,0.198923,34.717,-350.193001,-350.183566,-350.182622,-350.226862,8
12286,COC1CC(C)C1O,1.8674,71.6,-0.2488,0.07,0.3188,0.175944,32.997,-386.121362,-386.112398,-386.111454,-386.154885,8
12287,COC1CC(O)C1C,2.4259,71.55,-0.2464,0.0733,0.3197,0.175979,32.942,-386.119416,-386.110545,-386.109601,-386.152519,8
12288,COC1CC(O)C1O,3.1758,63.96,-0.2454,0.0575,0.3029,0.153056,31.05,-422.048628,-422.0403,-422.039355,-422.081458,8
12289,OCC1CC(O)C1O,1.8138,63.8,-0.2482,0.0569,0.3051,0.152744,32.215,-422.050108,-422.041226,-422.040282,-422.08376,8
12290,N=C1NC=CCC1=O,5.1837,67.63,-0.2181,-0.0592,0.1589,0.108405,26.037,-378.750293,-378.743235,-378.742291,-378.783294,8
12291,C1C=CCC(=O)C1=O,4.238,63.25,-0.2389,-0.0786,0.1602,0.106724,25.742,-382.575578,-382.568452,-382.567508,-382.607913,8
12292,N=C1NCC=CC1=O,5.2941,67.73,-0.229,-0.0736,0.1555,0.109349,25.396,-378.758069,-378.751095,-378.75015,-378.790635,8
12293,C1CC(=O)C(=O)C=C1,5.4299,65.36,-0.2353,-0.0862,0.1491,0.107848,25.255,-382.582994,-382.576153,-382.575209,-382.614381,8
12294,C1C=CC(=O)C(=O)N1,6.6651,62.97,-0.2412,-0.0765,0.1646,0.097095,24.505,-398.652866,-398.646175,-398.645231,-398.684094,8
12295,N=C1NCCCC1=O,5.7919,67.69,-0.2337,-0.0472,0.1866,0.132625,27.228,-379.950051,-379.942785,-379.941841,-379.982035,8
12296,N=C1NCCNC1=O,5.4396,64.11,-0.2341,-0.028,0.2061,0.122893,26.057,-396.028474,-396.0216,-396.020656,-396.059601,8
12297,N=C1NCCOC1=O,5.0203,60.13,-0.2445,-0.0464,0.1981,0.10994,25.092,-415.898887,-415.89214,-415.891196,-415.93004,8
12298,N=C1OCCCC1=O,5.0918,63.55,-0.2544,-0.0639,0.1905,0.119911,26.074,-399.82559,-399.818499,-399.817555,-399.857764,8
12299,N=C1OCCNC1=O,6.0435,60.77,-0.2566,-0.0361,0.2205,0.109399,25.366,-415.893922,-415.887044,-415.8861,-415.925376,8
12300,N=C1OCCOC1=N,5.171,61.78,-0.2616,-0.0366,0.2249,0.108777,25.058,-415.865009,-415.858206,-415.857262,-415.896497,8
12301,N=C1OCCOC1=O,4.436,56.05,-0.2796,-0.0596,0.22,0.097145,23.95,-435.768878,-435.762312,-435.761368,-435.800005,8
12302,N=C1OCOCC1=O,3.7198,56.2,-0.2627,-0.0769,0.1858,0.096103,24.375,-435.744712,-435.737953,-435.737009,-435.776308,8
12303,C1CCC(=O)C(=O)C1,4.6639,65.04,-0.2326,-0.0695,0.1631,0.131068,27.063,-383.785182,-383.777877,-383.776933,-383.817177,8
12304,C1CC(=O)C(=O)NC1,6.0137,62.52,-0.2392,-0.0591,0.18,0.120666,26.237,-399.854777,-399.847674,-399.84673,-399.886573,8
12305,C1CC(=O)C(=O)OC1,5.775,58.28,-0.2566,-0.078,0.1786,0.1077,25.261,-419.724495,-419.717525,-419.716581,-419.75647,8
12306,C1CNCC(=O)C1=O,4.9761,61.78,-0.2346,-0.0804,0.1543,0.119682,26.389,-399.819729,-399.812549,-399.811605,-399.851786,8
12307,C1COCC(=O)C1=O,3.7008,58.2,-0.2421,-0.0904,0.1517,0.106938,25.557,-419.696699,-419.689646,-419.688702,-419.72865,8
12308,C1C(=O)C(=O)OCO1,4.4649,51.03,-0.266,-0.0916,0.1744,0.083844,23.57,-455.642499,-455.635841,-455.634897,-455.674024,8
12309,C1CNC(=O)C(=O)N1,6.9042,59.59,-0.2441,-0.0345,0.2096,0.110021,25.586,-415.922024,-415.915103,-415.914159,-415.953385,8
12310,C1COC(=O)C(=O)N1,6.7076,55.62,-0.2605,-0.0508,0.2097,0.097163,24.554,-435.793366,-435.786601,-435.785657,-435.824697,8
12311,C1COC(=O)C(=O)O1,5.8405,51.62,-0.2799,-0.0689,0.211,0.084514,23.323,-455.663971,-455.657446,-455.656502,-455.695114,8
12312,CC1=C(CCCC1)C,0.0335,85.52,-0.2165,0.0378,0.2542,0.201249,33.19,-313.106425,-313.097732,-313.096788,-313.139207,8
12313,CC1=C(COCC1)C,1.3987,78.5,-0.225,0.0303,0.2553,0.177139,31.676,-349.023283,-349.014779,-349.013835,-349.056,8
12314,CC1=CCCCC1=O,3.2407,75.39,-0.2349,-0.0424,0.1925,0.154793,29.117,-347.857093,-347.849396,-347.848451,-347.889004,8
12315,CC1=CCCNC1=O,3.7195,71.61,-0.2382,-0.0247,0.2135,0.144123,28.466,-363.921701,-363.914137,-363.913193,-363.953407,8
12316,CC1=CCCOC1=N,3.0877,73.59,-0.2438,-0.0254,0.2185,0.143731,28.169,-363.895274,-363.887838,-363.886894,-363.926854,8
12317,CC1=CCCOC1=O,4.4519,67.82,-0.2619,-0.0391,0.2228,0.13139,27.336,-383.795426,-383.788066,-383.787122,-383.827011,8
12318,CC1=CCNCC1=O,3.498,72.24,-0.2249,-0.0438,0.181,0.143242,28.494,-363.89086,-363.883235,-363.882291,-363.922718,8
12319,CC1=CCOCC1=O,3.0065,68.45,-0.2345,-0.0526,0.182,0.130467,27.675,-383.768567,-383.761025,-383.760081,-383.800457,8
12320,CC1=CNCCC1=O,4.8492,73.44,-0.2075,-0.0249,0.1826,0.143942,28.678,-363.90884,-363.901229,-363.900284,-363.940555,8
12321,C1CC(=O)C(=NC1)N,1.0807,67.9,-0.2283,-0.056,0.1722,0.132504,28.024,-379.965348,-379.958069,-379.957125,-379.996675,8
12322,C1CN=C(C(=O)N1)N,1.9648,64.24,-0.2285,-0.0271,0.2014,0.122164,27.144,-396.034244,-396.027188,-396.026244,-396.065258,8
12323,NC1=NCCOC1=N,1.0787,65.89,-0.2324,-0.0303,0.2022,0.121696,26.797,-396.007666,-396.00072,-395.999776,-396.038641,8
12324,C1COC(=O)C(=N1)N,1.9965,60.5,-0.2433,-0.045,0.1984,0.109447,25.959,-415.906226,-415.899388,-415.898444,-415.937116,8
12325,CC1C=CCCC1=O,2.6597,73.35,-0.2344,-0.0118,0.2226,0.154584,29.107,-347.844524,-347.836792,-347.835848,-347.876768,8
12326,CC1C=CCNC1=O,3.5092,70.68,-0.2387,0.0135,0.2521,0.143965,28.322,-363.913951,-363.906341,-363.905397,-363.946273,8
12327,CC1C=CCOC1=N,2.9337,71.61,-0.2508,0.0121,0.2629,0.143177,28.267,-363.881658,-363.873936,-363.872992,-363.914574,8
12328,CC1C=CCOC1=O,4.0563,66.81,-0.2606,0.0033,0.2639,0.13091,27.375,-383.784211,-383.776637,-383.775693,-383.817353,8
12329,CC1N=COCC1=O,1.3947,62.02,-0.2385,-0.0358,0.2027,0.118957,26.667,-399.824357,-399.816816,-399.815872,-399.857402,8
12330,CN1C=CCCC1=O,2.8777,71.75,-0.2115,-0.0016,0.2099,0.1438,28.12,-363.915232,-363.907628,-363.906684,-363.947256,8
12331,CN1C=CCNC1=O,3.0371,68.47,-0.2036,0.0137,0.2173,0.132398,27.735,-379.974037,-379.966129,-379.965185,-380.007694,8
12332,CN1C=CCOC1=O,4.1963,64.39,-0.2211,-0.0016,0.2195,0.119823,26.501,-399.845225,-399.837731,-399.836787,-399.877667,8
12333,NC1C=CCOC1=O,3.4158,62.73,-0.2465,-0.0053,0.2412,0.120235,26.849,-399.828442,-399.821117,-399.820173,-399.860566,8
12334,OC1C=CCCC1=O,4.0745,66.29,-0.232,-0.0213,0.2107,0.131102,27.961,-383.763768,-383.756239,-383.755295,-383.795769,8
12335,OC1C=CCNC1=O,4.1527,62.82,-0.2463,0.0053,0.2516,0.120624,26.666,-399.839322,-399.832279,-399.831335,-399.870775,8
12336,OC1C=CCOC1=N,3.2855,63.5,-0.2599,-0.004,0.2559,0.119798,26.654,-399.809232,-399.802213,-399.801269,-399.840621,8
12337,OC1C=CCOC1=O,3.7708,58.69,-0.2636,-0.012,0.2516,0.107576,25.741,-419.709598,-419.702697,-419.701753,-419.740973,8
12338,CC1CC=CCC1=O,2.5983,72.89,-0.2357,-0.0109,0.2248,0.154202,29.253,-347.846738,-347.838984,-347.83804,-347.878838,8
12339,CC1CC=CNC1=O,2.8557,70.4,-0.2166,-0.0026,0.214,0.143841,28.552,-363.921144,-363.913649,-363.912705,-363.952802,8
12340,CC1CN=COC1=O,2.1837,61.32,-0.2766,-0.0273,0.2493,0.119827,26.171,-399.847998,-399.840856,-399.839911,-399.879466,8
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12505,CC1=CCC=CCC1,0.3402,82.02,-0.2252,0.0277,0.2529,0.178369,30.691,-311.885822,-311.877837,-311.876893,-311.91818,8
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12565,CC1COCCCO1,0.875,71.37,-0.2405,0.0853,0.3258,0.177805,30.622,-386.135962,-386.127796,-386.126852,-386.168845,8
12566,CC1COCCOC1,1.6326,71.36,-0.2435,0.0824,0.3259,0.178374,30.298,-386.132945,-386.124983,-386.124039,-386.165071,8
12567,CC1OCCCCO1,1.9761,71.38,-0.2479,0.0808,0.3287,0.17812,30.46,-386.149616,-386.141612,-386.140668,-386.181857,8
12568,C1CCCC(CC1)O,1.4605,77.2,-0.2568,0.0741,0.331,0.202835,32.265,-350.221917,-350.21366,-350.212716,-350.254312,8
12569,OC1CCCCOC1,0.4679,70.6,-0.2436,0.0731,0.3166,0.17884,30.744,-386.139407,-386.131368,-386.130424,-386.171782,8
12570,OC1CCCOCC1,1.708,70.88,-0.2442,0.0786,0.3228,0.178811,30.713,-386.142331,-386.134388,-386.133444,-386.174314,8
12571,OC1CCOCOC1,0.9449,63.61,-0.2548,0.0685,0.3233,0.155217,28.937,-422.065471,-422.057794,-422.05685,-422.097461,8
12572,C1COCC(CO1)O,1.1584,64.04,-0.247,0.0637,0.3107,0.154856,29.146,-422.05582,-422.048096,-422.047152,-422.087727,8
12573,CC1=C(C)C(=N)OC1,3.4556,74.71,-0.2349,-0.0165,0.2184,0.141954,29.647,-363.907018,-363.898803,-363.897859,-363.939662,8
12574,CC1=C(C(=O)CC1)C,3.6953,76.89,-0.2302,-0.0314,0.1988,0.152788,30.716,-347.866292,-347.857598,-347.856654,-347.900628,8
12575,CC1=C(C(=O)NC1)C,4.161,72.41,-0.237,-0.0128,0.2242,0.141633,30.398,-363.931514,-363.922795,-363.921851,-363.965647,8
12576,CC1=C(C(=O)OC1)C,4.9768,68.66,-0.2624,-0.03,0.2324,0.129806,28.666,-383.809397,-383.801304,-383.800359,-383.842098,8
12577,CC1=C(CCC1=O)N,5.5752,74.69,-0.2112,-0.007,0.2042,0.142519,30.516,-363.924854,-363.916536,-363.915592,-363.957568,8
12578,CC1=C(CNC1=O)N,5.41,69.77,-0.2108,0.0017,0.2125,0.131406,30.004,-379.983581,-379.975381,-379.974437,-380.016106,8
12579,CC1=C(N)COC1=N,4.7764,72.02,-0.2079,0.0026,0.2105,0.131364,29.424,-379.958511,-379.950534,-379.949589,-379.990802,8
12580,CC1=C(COC1=O)N,6.4572,66.02,-0.225,-0.0102,0.2148,0.119189,28.54,-399.863199,-399.855317,-399.854373,-399.895534,8
12581,CC1=CCC(=O)C1=O,4.8786,65.73,-0.2317,-0.0916,0.1401,0.106306,26.694,-382.590202,-382.582737,-382.581792,-382.622229,8
12582,CC1=CNC(=N)C1=O,5.8905,68.27,-0.2254,-0.0757,0.1498,0.107406,27.361,-378.759632,-378.752012,-378.751068,-378.791621,8
12583,CC1=CNC(=O)C1=O,5.5948,62.41,-0.2388,-0.0914,0.1473,0.095178,26.509,-398.65805,-398.650535,-398.649591,-398.690069,8
12584,C1C(=O)C(=O)C(=N1)N,3.1857,58.01,-0.2318,-0.1135,0.1182,0.084029,25.763,-414.695268,-414.688138,-414.687194,-414.726669,8
12585,CC1C(=O)C=CC1=O,1.4711,64.83,-0.2486,-0.0944,0.1542,0.106972,26.177,-382.596084,-382.588853,-382.587909,-382.627895,8
12586,CN1C(=N)C=CC1=O,2.6861,67.78,-0.2544,-0.0802,0.1742,0.108736,25.925,-378.780319,-378.773158,-378.772214,-378.811822,8
12587,CN1C(=O)C=CC1=O,1.1277,61.46,-0.2692,-0.0931,0.1761,0.096166,25.159,-398.677209,-398.670031,-398.669087,-398.709215,8
12588,OC1C(=O)C=CC1=O,3.2716,57.94,-0.2576,-0.1022,0.1553,0.083252,24.838,-418.511252,-418.504385,-418.503441,-418.542578,8
12589,CC1=CCC(=O)C1O,2.3876,67.02,-0.25,-0.0273,0.2227,0.129337,29.11,-383.773207,-383.765335,-383.764391,-383.805375,8
12590,CC1=CNC(=O)C1O,3.0007,63.76,-0.2198,-0.0139,0.2059,0.118679,28.621,-399.841507,-399.833721,-399.832777,-399.873452,8
12591,CC1C(=O)CC=C1C,2.7138,73.96,-0.2371,-0.0145,0.2226,0.152837,30.53,-347.850474,-347.842251,-347.841307,-347.883138,8
12592,CC1C(=O)NC=C1C,3.302,70.87,-0.2069,0.0028,0.2098,0.142115,30.127,-363.921414,-363.913254,-363.91231,-363.953734,8
12593,CN1C(=N)CN=C1C,1.4875,71.92,-0.2156,0.0044,0.22,0.142896,29.412,-360.082566,-360.074374,-360.073429,-360.115244,8
12594,CC1=CCC(=O)N1C,3.5049,71.33,-0.2032,0.0063,0.2095,0.141872,29.707,-363.921123,-363.912996,-363.912052,-363.953421,8
12595,CC1=NCC(=O)N1C,3.1411,66.85,-0.2391,-0.0074,0.2317,0.130688,28.446,-379.985283,-379.977346,-379.976401,-380.01747,8
12596,CN1C(=O)CN=C1N,3.9366,63.57,-0.2267,0.0069,0.2336,0.120317,27.944,-396.041088,-396.03345,-396.032506,-396.072834,8
12597,NC1=NCC(=O)C1O,1.4852,59.34,-0.2412,-0.0365,0.2047,0.107565,27.663,-415.887119,-415.8797,-415.878756,-415.918721,8
12598,CC1C(=N)OCC1=O,1.272,62.53,-0.2596,-0.0415,0.2182,0.118476,27.269,-399.838822,-399.831235,-399.830291,-399.871263,8
12599,CC1C(=O)CCC1=O,2.1527,64.72,-0.2403,-0.0417,0.1987,0.129001,28.528,-383.798124,-383.790043,-383.789098,-383.83231,8
12600,CC1C(=O)CNC1=O,2.2819,61.65,-0.2465,-0.0362,0.2102,0.11882,27.626,-399.867035,-399.859323,-399.858379,-399.899599,8
12601,CC1C(=O)COC1=O,1.7107,57.58,-0.2619,-0.049,0.2129,0.10631,26.337,-419.740214,-419.732767,-419.731823,-419.772538,8
12602,CN1C(=N)CCC1=O,0.4022,67.67,-0.2539,-0.0033,0.2506,0.132003,27.606,-379.989304,-379.981616,-379.980671,-380.022046,8
12603,CN1C(=N)CNC1=O,3.2649,64.29,-0.2415,0.0062,0.2477,0.12092,27.296,-396.048438,-396.040831,-396.039887,-396.080421,8
12604,CN1C(=N)COC1=N,2.3061,66.05,-0.2372,0.0052,0.2424,0.120519,26.934,-396.018404,-396.010832,-396.009888,-396.05086,8
12605,CN1C(=N)COC1=O,2.8948,60.44,-0.2605,-0.0065,0.254,0.108668,25.739,-415.924668,-415.917375,-415.916431,-415.95655,8
12606,CN1C(=N)NCC1=O,2.9742,64.65,-0.2415,0.0029,0.2443,0.12082,27.343,-396.042576,-396.035026,-396.034082,-396.074471,8
12607,CN1C(=N)OCC1=O,1.0508,60.88,-0.2594,-0.0081,0.2512,0.108443,25.914,-415.921111,-415.913818,-415.912873,-415.952898,8
12608,CN1C(=O)CCC1=O,1.4483,62.84,-0.2576,-0.0157,0.2419,0.119601,26.803,-399.892913,-399.885193,-399.884249,-399.926076,8
12609,CN1C(=O)CNC1=O,2.0122,59.17,-0.2628,-0.0066,0.2562,0.108388,26.524,-415.950929,-415.943269,-415.942324,-415.983455,8
12610,CN1C(=O)COC1=O,1.1778,55.38,-0.2779,-0.0213,0.2566,0.09619,24.863,-435.82568,-435.818371,-435.817427,-435.858991,8
12611,OC1C(=N)NCC1=O,4.9292,59.72,-0.2453,-0.0355,0.2098,0.107515,27.123,-415.88017,-415.872852,-415.871908,-415.911855,8
12612,OC1C(=N)OCC1=O,3.0033,55.75,-0.2596,-0.0482,0.2114,0.094993,25.854,-435.755155,-435.748044,-435.7471,-435.786749,8
12613,C1CC(=O)C(C1=O)O,3.74,58.15,-0.2476,-0.0546,0.1929,0.105863,26.874,-419.715874,-419.708483,-419.707539,-419.747992,8
12614,OC1C(=O)CNC1=O,3.8648,54.92,-0.2565,-0.0425,0.214,0.095489,26.058,-435.783362,-435.776208,-435.775264,-435.814955,8
12615,OC1C(=O)COC1=O,2.2149,50.99,-0.2693,-0.0572,0.2122,0.082821,24.907,-455.654547,-455.647579,-455.646635,-455.686029,8
12616,CC1C=CC(=O)C1=O,5.0038,64.77,-0.232,-0.0935,0.1385,0.106814,26.317,-382.582456,-382.575204,-382.57426,-382.614233,8
12617,CN1C=CC(=O)C1=N,4.4056,67.84,-0.2253,-0.0796,0.1457,0.108099,26.214,-378.760395,-378.752961,-378.752017,-378.792894,8
12618,CN1C=CC(=O)C1=O,5.7581,62.74,-0.241,-0.093,0.148,0.095573,25.584,-398.649933,-398.642685,-398.641741,-398.681675,8
12619,OC1C=CC(=O)C1=O,3.4185,57.52,-0.2429,-0.1017,0.1411,0.083137,25.023,-418.501641,-418.494684,-418.49374,-418.53311,8
12620,CC1C(O)C=CC1=O,4.0231,66.89,-0.2388,-0.0498,0.189,0.130199,28.764,-383.770628,-383.762753,-383.761808,-383.803888,8
12621,CC1C=CC(=O)C1C,3.4909,73.79,-0.2343,-0.0424,0.1919,0.154109,29.787,-347.848767,-347.840884,-347.83994,-347.881032,8
12622,CC1C=CC(=O)C1O,3.061,66.78,-0.2484,-0.055,0.1935,0.13071,28.236,-383.774417,-383.76692,-383.765975,-383.806102,8
12623,CC1C=CC(=O)N1C,4.137,71.21,-0.2352,-0.026,0.2092,0.142654,29.019,-363.916404,-363.908494,-363.90755,-363.94853,8
12624,OC1C=CC(=O)C1O,2.0002,59.15,-0.2602,-0.0654,0.1948,0.107525,26.513,-419.698053,-419.691015,-419.690071,-419.729384,8
12625,CC1C=CC(C)C1=O,2.3801,73.12,-0.2376,-0.016,0.2215,0.153067,30.328,-347.844726,-347.836513,-347.835569,-347.877553,8
12626,CC1C=CC(O)C1=O,2.4846,65.74,-0.2516,-0.0285,0.223,0.129643,28.884,-383.766267,-383.758453,-383.757508,-383.798491,8
12627,CC1C=CN(C)C1=O,3.0154,71.02,-0.2087,0.0002,0.2089,0.142258,29.407,-363.914049,-363.905946,-363.905001,-363.946502,8
12628,CC1N=CN(C)C1=N,3.5084,71.35,-0.2238,-0.002,0.2217,0.143173,29.065,-360.072281,-360.064198,-360.063254,-360.104842,8
12629,CC1N=CN(C)C1=O,2.442,66.62,-0.2437,-0.0143,0.2293,0.131084,28.096,-379.97716,-379.969227,-379.968282,-380.009613,8
12630,CN1C=CC(O)C1=O,4.1438,63.86,-0.2191,-0.0217,0.1973,0.118615,28.276,-399.830336,-399.822426,-399.821482,-399.862721,8
12631,OC1C=CC(O)C1=O,1.4688,58.4,-0.2723,-0.042,0.2303,0.106014,27.652,-419.687847,-419.680281,-419.679336,-419.719713,8
12632,CC1C(O)C=CC1O,1.3668,68.22,-0.2577,0.0011,0.2588,0.153999,31.079,-384.943979,-384.935955,-384.935011,-384.976076,8
12633,CC1C=CC(C)C1C,0.2157,82.93,-0.2318,0.0272,0.259,0.200665,33.689,-313.090451,-313.081917,-313.080972,-313.122727,8
12634,CC1C=CC(C)C1O,1.3887,76.33,-0.2354,0.0272,0.2626,0.176843,32.624,-349.01897,-349.01048,-349.009535,-349.051391,8
12635,CC1C=CC(O)C1C,1.6933,75.43,-0.2508,0.0116,0.2625,0.177333,32.479,-349.018935,-349.010514,-349.00957,-349.051233,8
12636,CC1C=CC(O)C1O,1.0658,68.93,-0.2521,0.0069,0.2591,0.154021,30.723,-384.947594,-384.939462,-384.938518,-384.980202,8
12637,OC1C=CC(O)C1O,1.4302,60.69,-0.2601,-0.0099,0.2502,0.131971,28.075,-420.877636,-420.870516,-420.869572,-420.908719,8
12638,CC1=CCC(O)C1=O,2.96,67.82,-0.2447,-0.0495,0.1951,0.130154,28.714,-383.781981,-383.774133,-383.773188,-383.81426,8
12639,CC1CC=C(C)C1=O,3.0641,74.94,-0.2332,-0.037,0.1962,0.153384,30.283,-347.859415,-347.851085,-347.850141,-347.892447,8
12640,CC1CN=C(N)C1=O,0.6854,67.32,-0.2366,-0.0529,0.1837,0.131329,29.209,-379.96868,-379.960773,-379.959828,-380.001012,8
12641,CC1=CCN(C1=O)C,3.5978,72.3,-0.235,-0.0174,0.2176,0.14223,29.365,-363.922949,-363.91468,-363.913735,-363.955684,8
12642,NC1=NCC(O)C1=O,1.4989,60.28,-0.2477,-0.0661,0.1816,0.107878,27.76,-415.888309,-415.880799,-415.879855,-415.92009,8
12643,CC1=CCC(O)C1O,2.0911,69.38,-0.2436,0.0179,0.2614,0.153964,30.752,-384.955623,-384.947634,-384.94669,-384.987583,8
12644,CC1C(O)CC=C1C,1.6077,76.73,-0.2337,0.0254,0.2591,0.176774,32.704,-349.026743,-349.018206,-349.017262,-349.059208,8
12645,CC1CC=C(C)C1C,0.2401,83.76,-0.2244,0.0345,0.2588,0.200236,34.091,-313.099755,-313.090861,-313.089917,-313.132535,8
12646,CC1CC=C(C)C1O,1.4049,76.84,-0.2393,0.0204,0.2597,0.176857,32.795,-349.027791,-349.019116,-349.018172,-349.06052,8
12647,CC1CCC(=O)C1=O,4.4675,64.97,-0.2299,-0.0869,0.143,0.129787,28.278,-383.785778,-383.778048,-383.777103,-383.818036,8
12648,CC1CNC(=N)C1=O,5.5077,67.67,-0.2377,-0.0517,0.186,0.131472,28.407,-379.954631,-379.94692,-379.945976,-379.986765,8
12649,CC1CNC(=O)C1=O,5.7011,62.21,-0.2332,-0.0619,0.1713,0.119496,27.359,-399.857415,-399.849844,-399.848899,-399.889609,8
12650,CC1COC(=N)C1=O,4.4351,63.6,-0.2562,-0.0683,0.1879,0.11906,27.072,-399.831674,-399.8242,-399.823256,-399.8637,8
12651,CC1COC(=O)C1=O,5.1636,58.01,-0.2541,-0.0831,0.1711,0.106906,26.188,-419.729654,-419.722291,-419.721347,-419.76168,8
12652,CC1NCC(=O)C1=O,3.5086,61.32,-0.2175,-0.0924,0.1251,0.118643,27.622,-399.818397,-399.810768,-399.809824,-399.850681,8
12653,CC1OCC(=O)C1=O,3.0161,58.15,-0.2373,-0.1026,0.1346,0.10545,26.835,-419.697343,-419.689753,-419.688808,-419.729793,8
12654,CN1CCC(=O)C1=N,4.2183,68.69,-0.2244,-0.0561,0.1683,0.131346,27.934,-379.958976,-379.95103,-379.950086,-379.991945,8
12655,CN1CCC(=O)C1=O,5.7673,63.91,-0.2349,-0.0611,0.1737,0.119157,27.016,-399.855876,-399.8481,-399.847156,-399.888994,8
12656,OC1CCC(=O)C1=O,2.998,58.02,-0.2437,-0.1002,0.1435,0.106356,26.807,-419.708062,-419.700751,-419.699806,-419.739818,8
12657,OC1CNC(=N)C1=O,4.3596,60.61,-0.2475,-0.0655,0.182,0.108087,26.933,-415.876717,-415.869445,-415.8685,-415.908272,8
12658,OC1CNC(=O)C1=O,4.0811,55.21,-0.2458,-0.076,0.1697,0.096089,25.89,-435.778535,-435.771404,-435.77046,-435.810086,8
12659,OC1COC(=N)C1=O,2.7723,56.63,-0.27,-0.0827,0.1873,0.09559,25.619,-435.752156,-435.745112,-435.744168,-435.783623,8
12660,OC1COC(=O)C1=O,3.2948,51.11,-0.2669,-0.0974,0.1696,0.083332,24.819,-455.649017,-455.642033,-455.641089,-455.680537,8
12661,CC1C(O)CCC1=O,3.3367,67.34,-0.2366,-0.0168,0.2198,0.153543,30.618,-384.974928,-384.96676,-384.965815,-385.007445,8
12662,CC1C(O)CNC1=O,4.8323,64.53,-0.2372,0.0376,0.2748,0.142949,29.801,-401.046405,-401.038378,-401.037433,-401.078648,8
12663,CC1C(O)COC1=N,3.4788,65.24,-0.2572,0.0268,0.284,0.142848,29.487,-401.017452,-401.009505,-401.008561,-401.049642,8
12664,CC1C(O)COC1=O,5.0341,60.39,-0.2631,0.0156,0.2788,0.130539,28.398,-420.922772,-420.915047,-420.914103,-420.954762,8
12665,CC1CCC(=O)C1C,2.7682,74.22,-0.2324,-0.0134,0.219,0.177144,31.774,-349.050489,-349.042127,-349.041183,-349.08315,8
12666,CC1CCC(=O)C1O,1.8606,67.6,-0.2364,-0.0265,0.2099,0.153762,30.352,-384.97428,-384.966197,-384.965253,-385.006874,8
12667,CC1CCC(=O)N1C,3.7304,72.17,-0.2328,0.0385,0.2713,0.166488,30.607,-365.122252,-365.113926,-365.112981,-365.154927,8
12668,CC1CNC(=O)C1C,3.7135,71.07,-0.2339,0.0354,0.2693,0.166853,30.933,-365.121035,-365.112822,-365.111878,-365.1534,8
12669,CC1CNC(=O)C1O,3.6959,63.85,-0.2518,0.0247,0.2765,0.143466,29.329,-401.048339,-401.040572,-401.039628,-401.080195,8
12670,CC1CNC(=O)N1C,3.8973,68.49,-0.2279,0.0669,0.2948,0.155507,29.93,-381.178649,-381.170469,-381.169524,-381.211115,8
12671,CC1COC(=N)C1C,3.1077,72.1,-0.2532,0.0307,0.2839,0.166617,30.561,-365.094942,-365.086841,-365.085897,-365.1272,8
12672,CC1COC(=N)C1O,2.5289,64.72,-0.2684,0.0193,0.2878,0.143087,29.069,-401.022703,-401.015004,-401.01406,-401.054497,8
12673,CC1COC(=O)C1C,4.2563,66.83,-0.2612,0.0159,0.2771,0.154329,29.581,-384.998365,-384.990439,-384.989495,-385.030485,8
12674,CC1COC(=O)C1O,3.2721,59.8,-0.2742,0.0017,0.2759,0.130937,28.1,-420.92303,-420.915476,-420.914532,-420.954748,8
12675,CC1COC(=O)N1C,4.9393,64.63,-0.2434,0.0604,0.3039,0.142841,28.784,-401.056892,-401.048754,-401.047809,-401.08981,8
12676,CC1N(C)CCC1=O,2.3372,70.96,-0.2093,-0.0181,0.1913,0.16506,31.052,-365.081181,-365.072765,-365.07182,-365.114464,8
12677,CC1NCC(=O)C1O,2.1652,63.44,-0.2324,-0.0325,0.1999,0.142528,29.544,-401.014395,-401.006584,-401.00564,-401.046317,8
12678,CC1OCC(=O)C1C,1.9277,67.09,-0.2417,-0.0226,0.2191,0.152926,30.292,-384.970477,-384.962324,-384.961379,-385.002895,8
12679,CC1OCC(=O)C1O,0.9093,60.18,-0.2591,-0.0392,0.2199,0.129545,28.744,-420.894152,-420.886412,-420.885467,-420.926075,8
12680,NC1C(O)COC1=O,3.8591,56.72,-0.2711,0.002,0.2731,0.120779,26.794,-436.972447,-436.965371,-436.964426,-437.00369,8
12681,OC1CCC(=O)C1O,0.6887,60.07,-0.2451,-0.0365,0.2086,0.130313,29.04,-420.899661,-420.891892,-420.890948,-420.932127,8
12682,OC1CNC(=O)C1O,2.6761,56.96,-0.259,0.0159,0.275,0.120634,27.261,-436.976757,-436.969625,-436.96868,-437.007976,8
12683,OC1COC(=N)C1O,1.6884,57.85,-0.2747,0.0117,0.2863,0.120127,27.07,-436.950646,-436.943556,-436.942611,-436.981848,8
12684,OC1COC(=O)C1O,2.7671,53.0,-0.2811,-0.0058,0.2753,0.107909,26.172,-456.850114,-456.843142,-456.842198,-456.881256,8
12685,CC1=C(C)C(O)CC1,1.7936,78.12,-0.2291,0.0257,0.2548,0.176427,33.177,-349.033021,-349.024042,-349.023097,-349.066359,8
12686,CC1CCC(C)=C1C,0.1763,85.74,-0.2148,0.0387,0.2534,0.19968,34.478,-313.106873,-313.097651,-313.096707,-313.140226,8
12687,CC1OCC(C)=C1C,1.7961,78.8,-0.2194,0.0291,0.2485,0.175487,32.993,-349.029374,-349.020284,-349.01934,-349.062829,8
12688,CC1CCC(C)C1=O,2.5936,74.26,-0.2327,-0.0137,0.2189,0.177136,31.738,-349.052967,-349.044502,-349.043558,-349.085875,8
12689,CC1CCC(O)C1=O,2.7125,67.11,-0.2507,-0.0278,0.2229,0.153838,30.163,-384.977338,-384.969313,-384.968368,-385.009786,8
12690,CC1CCN(C)C1=O,3.4932,72.85,-0.2339,0.0366,0.2706,0.16653,30.565,-365.122338,-365.113938,-365.112994,-365.155053,8
12691,CC1COC(C)C1=O,1.5957,67.39,-0.241,-0.0247,0.2163,0.152972,30.298,-384.972473,-384.964187,-384.963243,-385.005235,8
12692,CC1NCC(O)C1=O,2.2607,63.75,-0.232,-0.0335,0.1985,0.142449,29.65,-401.01431,-401.006368,-401.005424,-401.046647,8
12693,CC1OCC(O)C1=O,1.0635,60.45,-0.2579,-0.04,0.2179,0.129571,28.791,-420.894075,-420.886229,-420.885285,-420.92633,8
12694,CN1CCC(O)C1=O,3.6914,65.55,-0.2482,0.0253,0.2734,0.143271,29.007,-401.046563,-401.038601,-401.037656,-401.078841,8
12695,CN1CCN(C1=O)C,3.636,70.3,-0.2248,0.0631,0.2879,0.155286,29.538,-381.174468,-381.16616,-381.165215,-381.207063,8
12696,OC1CCC(O)C1=O,1.6996,60.2,-0.2587,-0.0424,0.2163,0.130317,28.808,-420.899178,-420.891438,-420.890494,-420.931594,8
12697,CC1C(O)CCC1O,2.6744,69.87,-0.2557,0.067,0.3227,0.17721,33.11,-386.149077,-386.140285,-386.13934,-386.182003,8
12698,CC1CCC(C)C1C,0.1582,84.16,-0.2902,0.0734,0.3636,0.224126,35.518,-314.299616,-314.290378,-314.289434,-314.332844,8
12699,CC1CCC(C)C1O,1.3701,77.49,-0.2588,0.0644,0.3232,0.200734,34.179,-350.22897,-350.219952,-350.219008,-350.26223,8
12700,CC1CCC(O)C1C,1.4317,76.97,-0.2586,0.0679,0.3265,0.200835,34.104,-350.225323,-350.216374,-350.21543,-350.258691,8
12701,CC1CCC(O)C1O,2.4283,69.65,-0.2489,0.0501,0.299,0.177905,32.158,-386.153949,-386.145613,-386.144669,-386.187186,8
12702,CC1COC(C)C1C,1.5318,77.52,-0.237,0.0768,0.3138,0.200401,33.784,-350.223742,-350.214833,-350.213889,-350.256688,8
12703,CC1COC(C)C1O,1.7691,70.87,-0.2373,0.0636,0.3009,0.17672,32.6,-386.151581,-386.142858,-386.141914,-386.184426,8
12704,CC1OCC(O)C1C,1.7223,70.44,-0.2386,0.0652,0.3038,0.176765,32.551,-386.149233,-386.14056,-386.139616,-386.182042,8
12705,CC1OCC(O)C1O,1.4123,63.08,-0.2474,0.0647,0.3121,0.154374,30.101,-422.078917,-422.071079,-422.070135,-422.111087,8
12706,OC1CCC(O)C1O,1.1094,62.56,-0.2521,0.0417,0.2938,0.154508,30.983,-422.081613,-422.073431,-422.072487,-422.114429,8
12707,CC12CCC1CC2=O,2.7855,71.67,-0.2333,-0.0161,0.2172,0.153142,29.276,-347.805974,-347.798227,-347.797283,-347.838128,8
12708,CC12CCC1NC2=O,3.569,68.41,-0.2388,0.0322,0.2709,0.142909,28.261,-363.878159,-363.870745,-363.869801,-363.90958,8
12709,CC12CCC1OC2=N,2.6264,69.08,-0.2572,0.0303,0.2875,0.142672,27.976,-363.855319,-363.847996,-363.847052,-363.886693,8
12710,CC12CCC1OC2=O,4.1391,63.98,-0.2664,0.0123,0.2787,0.130725,26.926,-383.759731,-383.752562,-383.751618,-383.791014,8
12711,CC12CCN1CC2=O,1.9027,68.08,-0.2314,-0.0273,0.204,0.141509,28.327,-363.840189,-363.832635,-363.831691,-363.872116,8
12712,CC12COC1CC2=O,1.9972,64.62,-0.2447,-0.0278,0.2169,0.129278,27.598,-383.726087,-383.718628,-383.717684,-383.757858,8
12713,CC12NCC1OC2=N,3.4686,65.73,-0.2346,0.0246,0.2592,0.131054,27.461,-379.889796,-379.882581,-379.881637,-379.920998,8
12714,CC12NCC1OC2=O,5.0056,60.59,-0.239,0.0072,0.2462,0.119106,26.428,-399.793877,-399.786813,-399.785869,-399.825,8
12715,CC12OCC1CC2=O,3.4946,64.95,-0.2321,-0.0306,0.2015,0.129305,27.626,-383.726145,-383.718727,-383.717782,-383.757797,8
12716,CC12OCC1NC2=N,3.6887,66.8,-0.2331,0.0215,0.2546,0.130819,27.714,-379.89095,-379.883679,-379.882734,-379.922129,8
12717,CC12OCC1NC2=O,4.163,61.71,-0.2374,0.0128,0.2502,0.11884,26.692,-399.796403,-399.789274,-399.78833,-399.82754,8
12718,CC12OCC1OC2=N,2.9276,62.42,-0.2592,0.0086,0.2678,0.118537,26.412,-399.772871,-399.765829,-399.764885,-399.803967,8
12719,CC12OCC1OC2=O,4.0755,57.32,-0.2604,-0.0091,0.2513,0.106582,25.379,-419.676058,-419.669166,-419.668222,-419.707081,8
12720,NC12CCC1OC2=N,1.6247,65.66,-0.2434,0.0248,0.2681,0.131745,27.654,-379.900101,-379.892813,-379.891869,-379.931544,8
12721,NC12CCC1OC2=O,3.275,60.53,-0.243,0.0067,0.2497,0.119793,26.618,-399.803911,-399.796808,-399.795864,-399.835185,8
12722,OC12CCC1CC2=O,2.2842,65.06,-0.2443,-0.0243,0.22,0.129954,27.82,-383.731537,-383.724221,-383.723277,-383.763134,8
12723,OC12CCC1NC2=O,3.1382,61.41,-0.2416,0.0149,0.2564,0.119273,27.101,-399.802004,-399.794847,-399.793903,-399.833243,8
12724,OC12CCC1OC2=N,1.7006,62.31,-0.267,0.0151,0.2821,0.118977,26.811,-399.78005,-399.772985,-399.772041,-399.811219,8
12725,OC12CCC1OC2=O,3.0345,57.17,-0.2677,-0.0047,0.2631,0.10706,25.73,-419.682613,-419.675739,-419.674795,-419.713652,8
12726,OC12CNC1CC2=O,2.1334,61.61,-0.2302,-0.0314,0.1988,0.118503,27.214,-399.768238,-399.761011,-399.760067,-399.799771,8
12727,OC12COC1CC2=O,0.8231,57.92,-0.2552,-0.0402,0.2151,0.1059,26.217,-419.650096,-419.643044,-419.6421,-419.681432,8
12728,CC12CCC1CC2O,1.2742,74.35,-0.2474,0.0748,0.3222,0.176964,31.497,-348.98252,-348.97444,-348.973496,-349.014513,8
12729,CC12COC1CC2O,1.3861,66.87,-0.2459,0.0693,0.3152,0.153474,29.509,-384.904204,-384.896482,-384.895538,-384.936345,8
12730,CC12OCC1CC2O,2.4666,66.93,-0.2446,0.0628,0.3074,0.153818,29.169,-384.912528,-384.905031,-384.904087,-384.944032,8
12731,CC1CC2CCC12C,0.1664,81.38,-0.2547,0.0819,0.3366,0.200286,32.776,-313.056242,-313.047865,-313.046921,-313.088666,8
12732,CC1CC2CCC12O,1.2479,74.09,-0.2416,0.0767,0.3183,0.17665,31.725,-348.982856,-348.974657,-348.973713,-349.015131,8
12733,CC1CC2COC12C,1.5883,74.27,-0.2372,0.0746,0.3118,0.176641,31.033,-348.984574,-348.976488,-348.975544,-349.016698,8
12734,CC1CC2OCC12C,1.894,74.12,-0.237,0.075,0.312,0.176743,30.928,-348.978599,-348.970527,-348.969583,-349.010915,8
12735,CC1CC2OCC12O,0.788,67.13,-0.2421,0.0619,0.304,0.153124,29.717,-384.905386,-384.897651,-384.896706,-384.937311,8
12736,CC1OC2CCC12C,1.7048,74.36,-0.2351,0.0777,0.3128,0.176551,31.115,-348.983916,-348.975829,-348.974885,-349.016078,8
12737,CC1OC2CCC12O,2.2645,67.2,-0.2375,0.0634,0.3009,0.152898,29.962,-384.910073,-384.902304,-384.90136,-384.941878,8
12738,CC1OC2COC12C,1.3614,67.36,-0.2416,0.0639,0.3055,0.152685,29.471,-384.909707,-384.901922,-384.900978,-384.941426,8
12739,CN1CC2OCC12C,2.2882,71.57,-0.2065,0.0688,0.2753,0.164703,30.213,-365.011711,-365.003762,-365.002818,-365.043542,8
12740,OC1CC2CCC12O,1.4285,66.64,-0.2371,0.0644,0.3015,0.153378,30.379,-384.908843,-384.901003,-384.900059,-384.940679,8
12741,OC1CC2OCC12O,1.0044,59.6,-0.2458,0.0593,0.305,0.129345,28.711,-420.82857,-420.820858,-420.819914,-420.861062,8
12742,CC12CC1CC2C#C,0.8847,77.82,-0.2497,0.0498,0.2996,0.152797,30.815,-310.612622,-310.604669,-310.603724,-310.644511,8
12743,CC12CC1CC2C#N,4.2875,72.46,-0.2713,0.0294,0.3007,0.14271,28.624,-326.721472,-326.713915,-326.712971,-326.753153,8
12744,CC12CC1NC2C#N,5.0237,68.91,-0.2341,0.0156,0.2498,0.130941,28.151,-342.750581,-342.743086,-342.742142,-342.782245,8
12745,CC12CC1OC2C#C,2.0096,70.5,-0.2351,0.0202,0.2553,0.12854,29.294,-346.524936,-346.517223,-346.516279,-346.556674,8
12746,CC12CC1OC2C#N,4.5555,65.21,-0.2586,-0.0018,0.2568,0.118196,27.263,-362.630383,-362.623018,-362.622073,-362.661955,8
12747,CC12CN1CC2C#N,2.6764,68.73,-0.255,0.0189,0.2739,0.131023,27.762,-342.758864,-342.751422,-342.750478,-342.79051,8
12748,CC12NC1CC2C#C,2.2831,74.7,-0.2263,0.0515,0.2777,0.141271,30.106,-326.651109,-326.643273,-326.642329,-326.682933,8
12749,CC12NC1CC2C#N,5.5894,69.36,-0.2439,0.0308,0.2747,0.131136,27.938,-342.760002,-342.752557,-342.751613,-342.791616,8
12750,CC12OC1CC2C#C,2.0648,70.81,-0.2452,0.0452,0.2904,0.128363,29.463,-346.537382,-346.529594,-346.52865,-346.56924,8
12751,CC12OC1CC2C#N,5.1668,65.57,-0.2704,0.0236,0.294,0.118201,27.298,-362.645282,-362.637884,-362.636939,-362.676934,8
12752,NC12CC1NC2C#N,5.99,65.54,-0.2215,0.0189,0.2404,0.119881,28.034,-358.793862,-358.786439,-358.785495,-358.825413,8
12753,NC12CC1OC2C#N,5.5159,61.75,-0.2367,0.0012,0.2378,0.107039,27.216,-378.673287,-378.665971,-378.665027,-378.704775,8
12754,OC12CC1CC2C#C,0.7787,70.44,-0.2465,0.0463,0.2927,0.129206,29.637,-346.535625,-346.527984,-346.52704,-346.567211,8
12755,OC12CC1CC2C#N,3.2109,65.26,-0.2732,0.0257,0.2989,0.119046,27.446,-362.64421,-362.636969,-362.636025,-362.675594,8
12756,OC12CC1NC2C#C,0.9736,67.12,-0.2209,0.0321,0.253,0.117627,29.014,-362.565701,-362.558189,-362.557245,-362.597185,8
12757,OC12CC1NC2C#N,3.9035,61.9,-0.2405,0.0113,0.2518,0.107371,26.901,-378.672878,-378.665751,-378.664807,-378.704158,8
12758,OC12CC1OC2C#C,2.3,63.35,-0.2357,0.0153,0.2511,0.104888,28.116,-382.446192,-382.438827,-382.437883,-382.47756,8
12759,OC12CC1OC2C#N,3.7305,58.21,-0.2597,-0.0069,0.2528,0.094556,26.04,-398.551247,-398.544253,-398.543309,-398.582422,8
12760,CC12CC1CC2C=O,3.01,72.53,-0.2358,-0.0222,0.2136,0.152855,29.675,-347.788145,-347.78017,-347.779226,-347.820795,8
12761,CC12CC1CN2C=O,4.2535,70.38,-0.2321,0.0251,0.2572,0.142005,28.499,-363.854441,-363.846768,-363.845823,-363.886494,8
12762,CC12CC1OC2C=O,2.8493,65.0,-0.2482,-0.0368,0.2114,0.128271,28.342,-383.702307,-383.694491,-383.693547,-383.734831,8
12763,CC12CN1CC2C=O,1.6201,68.56,-0.2354,-0.0278,0.2076,0.141098,28.675,-363.82765,-363.819831,-363.818886,-363.859963,8
12764,CC12NC1CC2C=O,4.0159,69.28,-0.2236,-0.0181,0.2054,0.14149,28.908,-363.829702,-363.821903,-363.820959,-363.862038,8
12765,CC12OC1CC2C=O,3.2542,65.5,-0.2398,-0.0251,0.2147,0.128547,28.274,-383.715412,-383.707672,-383.706728,-383.747732,8
12766,OC12CC1CC2C=O,1.594,64.62,-0.2423,-0.025,0.2173,0.12914,28.331,-383.712436,-383.70485,-383.703906,-383.744427,8
12767,OC12CC1NC2C=O,1.7763,61.01,-0.2298,-0.0292,0.2006,0.11745,27.845,-399.743861,-399.736313,-399.735369,-399.776029,8
12768,OC12CC1OC2C=O,3.2973,58.44,-0.2439,-0.0333,0.2106,0.1048,26.892,-419.622606,-419.615285,-419.614341,-419.654274,8
12769,CN=C1NC2CC12O,2.4313,68.63,-0.2191,0.0163,0.2355,0.129428,29.561,-379.86867,-379.860659,-379.859715,-379.901049,8
12770,CN=C1OC2CC12C,2.092,71.96,-0.2467,0.0265,0.2732,0.140921,29.582,-363.834394,-363.826238,-363.825294,-363.866959,8
12771,CN=C1OC2CC12N,1.109,68.37,-0.2397,0.0232,0.2629,0.130268,29.084,-379.879085,-379.871183,-379.870238,-379.911296,8
12772,CN=C1OC2CC12O,1.4637,64.89,-0.2455,0.0151,0.2606,0.117313,28.322,-399.754047,-399.746278,-399.745333,-399.786199,8
12773,CC12CC1CC2CO,1.2424,75.01,-0.2424,0.079,0.3214,0.176695,32.128,-348.974087,-348.965601,-348.964657,-349.006786,8
12774,CC12CC1OC2CO,2.6717,67.54,-0.2394,0.0657,0.3052,0.152975,30.325,-384.894173,-384.886121,-384.885177,-384.926505,8
12775,CC12CN1CC2CO,2.6507,71.11,-0.2271,0.0719,0.299,0.165124,31.22,-365.013302,-365.004944,-365.003999,-365.045993,8
12776,CC12NC1CC2CO,2.5867,71.35,-0.2215,0.0759,0.2974,0.165405,31.389,-365.015862,-365.007535,-365.006591,-365.048419,8
12777,CC12OC1CC2CO,1.0502,67.78,-0.2453,0.0778,0.3231,0.15234,30.764,-384.901701,-384.893386,-384.892442,-384.934359,8
12778,CCC1CC2CC12C,0.3045,82.07,-0.2405,0.0871,0.3276,0.200121,33.402,-313.053908,-313.04521,-313.044265,-313.086729,8
12779,CCC1CC2CC12O,1.1726,74.66,-0.2429,0.0803,0.3232,0.176426,32.309,-348.976984,-348.96854,-348.967596,-349.009583,8
12780,CCC1CC2OC12C,1.7704,74.86,-0.2425,0.0885,0.331,0.17576,32.031,-348.981538,-348.97302,-348.972076,-349.014303,8
12781,CCC1OC2CC12C,1.7134,75.05,-0.2277,0.0833,0.311,0.175944,31.961,-348.972961,-348.964498,-348.963554,-349.005614,8
12782,CCC1OC2CC12O,2.1697,67.8,-0.2288,0.0722,0.301,0.152267,30.841,-384.894129,-384.885956,-384.885011,-384.926518,8
12783,COC1CC2CC12C,1.008,75.75,-0.24,0.0861,0.3261,0.176246,31.711,-348.971847,-348.963382,-348.962438,-349.00453,8
12784,COC1CC2CC12O,0.8406,68.31,-0.2455,0.0848,0.3303,0.152609,30.569,-384.89478,-384.886618,-384.885674,-384.927171,8
12785,COC1CC2NC12C,2.1377,72.52,-0.2218,0.0771,0.2989,0.164652,31.008,-365.008541,-365.000192,-364.999248,-365.041161,8
12786,COC1CC2OC12C,2.5739,68.59,-0.2444,0.0802,0.3246,0.15175,30.37,-384.89443,-384.886132,-384.885188,-384.92708,8
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12805,CC12CC1OCC=C2,1.2966,73.31,-0.2317,0.0151,0.2468,0.154509,28.614,-347.793217,-347.78595,-347.785006,-347.824257,8
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12807,CC12OC1CCC=C2,1.9938,72.6,-0.2402,0.0075,0.2477,0.154574,28.613,-347.80652,-347.799174,-347.79823,-347.83784,8
12808,OC12CC1CCC=C2,1.2552,72.5,-0.2236,0.0213,0.2449,0.155162,28.913,-347.80439,-347.797274,-347.79633,-347.835113,8
12809,OC12CC1OCC=C2,2.2917,65.5,-0.22,0.0116,0.2316,0.13064,27.628,-383.715295,-383.708337,-383.707393,-383.745968,8
12810,CC12CC1CCCC2,0.1701,81.2,-0.2525,0.0846,0.337,0.202962,31.315,-313.084929,-313.077248,-313.076304,-313.116259,8
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12812,CC12CC1CCOC2,1.3162,74.38,-0.2433,0.0864,0.3297,0.179053,29.677,-349.003773,-348.996324,-348.99538,-349.03499,8
12813,CC12CC1COCC2,1.2321,74.28,-0.2443,0.0822,0.3265,0.179032,29.673,-349.001493,-348.994075,-348.993131,-349.03265,8
12814,CC12CC1COCO2,1.6153,66.93,-0.2358,0.0769,0.3128,0.154789,28.279,-384.924399,-384.917197,-384.916253,-384.955457,8
12815,CC12CC1OCCC2,1.4352,74.45,-0.2351,0.0884,0.3235,0.178523,29.99,-349.001974,-348.994464,-348.99352,-349.033226,8
12816,CC12CC1OCCO2,0.4302,67.6,-0.226,0.0838,0.3098,0.154001,28.755,-384.917317,-384.909969,-384.909025,-384.948516,8
12817,CC12CC1OCOC2,1.8935,67.16,-0.2464,0.0896,0.336,0.154925,28.169,-384.926418,-384.919218,-384.918274,-384.957452,8
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12819,CC12CCOCC1N2,0.7754,70.75,-0.2407,0.0739,0.3146,0.167615,28.873,-365.046332,-365.039029,-365.038085,-365.07743,8
12820,CC12CCOCC1O2,1.3134,67.27,-0.2495,0.0835,0.333,0.1546,28.365,-384.934834,-384.927544,-384.9266,-384.96598,8
12821,CC12CN1CCOC2,0.4193,71.13,-0.2183,0.0885,0.3068,0.166997,28.93,-365.038114,-365.030746,-365.029802,-365.069328,8
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12823,CC12COCCC1O2,2.4753,67.29,-0.2522,0.0849,0.3372,0.154561,28.353,-384.933525,-384.926209,-384.925265,-384.964729,8
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12826,OC12CC1COCC2,2.0473,67.09,-0.2472,0.0784,0.3256,0.155198,28.625,-384.925691,-384.918519,-384.917575,-384.95664,8
12827,OC12CC1OCCC2,2.0959,67.29,-0.2374,0.0794,0.3168,0.154704,28.944,-384.926091,-384.91883,-384.917886,-384.957128,8
12828,OC12CC1OCOC2,1.755,60.02,-0.2475,0.0685,0.316,0.131181,27.09,-420.848761,-420.841839,-420.840895,-420.879532,8
12829,CC12CCC1=CCC2,0.3925,80.96,-0.2199,0.024,0.2439,0.178442,29.77,-311.860632,-311.853262,-311.852318,-311.891662,8
12830,CC12CCC1=CCO2,1.3299,74.09,-0.2243,0.0095,0.2337,0.154251,28.313,-347.781067,-347.773909,-347.772965,-347.811974,8
12831,CC12CCC=C1CO2,1.4065,73.37,-0.2339,0.0071,0.241,0.154527,28.211,-347.778092,-347.770982,-347.770038,-347.808915,8
12832,CC12COC1=NCC2,3.7495,67.91,-0.2447,0.0168,0.2615,0.143731,26.945,-363.842381,-363.835497,-363.834553,-363.873035,8
12833,OC12CCC1=CCC2,1.5827,74.12,-0.2288,0.0163,0.2451,0.154708,28.67,-347.785788,-347.778616,-347.777672,-347.816729,8
12834,OC12CNC1=NCC2,2.3183,65.51,-0.2281,0.0115,0.2395,0.132528,26.764,-379.891133,-379.884354,-379.88341,-379.921687,8
12835,OC12COC1=NCC2,2.5989,61.16,-0.2477,-0.0015,0.2462,0.119865,25.88,-399.763927,-399.757264,-399.75632,-399.794438,8
12836,CC12CC=CC1CO2,1.5144,71.96,-0.2393,0.0207,0.26,0.154757,27.754,-347.805765,-347.798746,-347.797801,-347.836624,8
12837,CC12CCC1C=CC2,0.1298,79.04,-0.2332,0.0284,0.2616,0.178793,29.28,-311.878856,-311.871637,-311.870693,-311.909811,8
12838,CC12CCC1N=CO2,1.8146,67.1,-0.241,0.0228,0.2638,0.143513,26.77,-363.876322,-363.869404,-363.86846,-363.907358,8
12839,CC12COC1C=CC2,1.9717,71.48,-0.2392,0.0126,0.2517,0.154933,27.611,-347.80047,-347.793438,-347.792494,-347.831447,8
12840,OC12CCC1C=CC2,1.3064,71.92,-0.236,0.0255,0.2614,0.154838,28.317,-347.804444,-347.797336,-347.796392,-347.835627,8
12841,OC12COC1C=CC2,2.6444,64.49,-0.2425,0.0083,0.2508,0.131075,26.6,-383.724086,-383.717228,-383.716284,-383.755018,8
12842,CC12CCC1CC=C2,0.1237,79.38,-0.2342,0.028,0.2622,0.17877,29.372,-311.879358,-311.872091,-311.871147,-311.910361,8
12843,CC12CCC1OC=N2,1.4936,67.23,-0.2425,0.0217,0.2642,0.143518,26.791,-363.874895,-363.867983,-363.867038,-363.905922,8
12844,CC12COC1CC=C2,1.6665,72.31,-0.2411,0.0199,0.261,0.154822,27.727,-347.802543,-347.795474,-347.794529,-347.833478,8
12845,CC12OCC1CC=C2,1.8262,71.98,-0.2361,0.0152,0.2512,0.154752,27.822,-347.805049,-347.79796,-347.797015,-347.836044,8
12846,OC12CCC1CC=C2,1.5395,72.17,-0.2421,0.0134,0.2555,0.155223,28.162,-347.807877,-347.800927,-347.799983,-347.83858,8
12847,OC12COC1CC=C2,2.3964,65.21,-0.247,0.0038,0.2508,0.131389,26.453,-383.728636,-383.721927,-383.720983,-383.759203,8
12848,CC12CCC1CCC2,0.1109,80.6,-0.2719,0.0795,0.3513,0.202464,30.947,-313.083178,-313.075487,-313.074543,-313.114878,8
12849,CC12CCC1CCO2,1.2751,73.59,-0.24,0.0798,0.3198,0.17845,29.466,-349.012641,-349.00521,-349.004266,-349.044076,8
12850,CC12CCC1COC2,1.5041,73.61,-0.2472,0.0835,0.3307,0.178717,29.188,-349.006406,-348.998952,-348.998008,-349.038114,8
12851,CC12CCC1OCC2,1.4461,73.44,-0.2393,0.0813,0.3207,0.178595,29.37,-349.008744,-349.001316,-349.000372,-349.040211,8
12852,CC12CCC1OCO2,1.3324,66.41,-0.2513,0.0811,0.3324,0.154506,27.869,-384.937897,-384.930708,-384.929764,-384.969209,8
12853,CC12CCCC1CO2,1.6476,73.5,-0.2397,0.082,0.3217,0.178645,29.344,-349.015637,-349.008271,-349.007326,-349.046791,8
12854,CC12CCOC1CO2,0.9389,66.47,-0.2458,0.0806,0.3264,0.154731,27.797,-384.935833,-384.928688,-384.927744,-384.96689,8
12855,CC12COC1CCC2,1.7561,73.54,-0.2415,0.0801,0.3216,0.178737,29.214,-349.0122,-349.004833,-349.003889,-349.043399,8
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12859,OC12CCC1CCC2,1.2559,73.34,-0.249,0.0794,0.3284,0.178726,29.913,-349.013499,-349.006052,-349.005108,-349.044903,8
12860,OC12CCC1COC2,1.2235,66.5,-0.2476,0.0677,0.3153,0.154849,28.252,-384.931553,-384.924276,-384.923332,-384.963023,8
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12863,OC12COC1COC2,1.0093,59.45,-0.2527,0.0587,0.3114,0.131343,26.324,-420.848851,-420.841982,-420.841038,-420.879828,8
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12865,CC12OC=NC1C2O,1.2734,60.29,-0.2402,0.0129,0.2531,0.118579,27.117,-399.789827,-399.782442,-399.781497,-399.821386,8
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12868,CC1C2N=COC12C,1.7796,67.49,-0.2373,0.0183,0.2556,0.142368,28.316,-363.868327,-363.860785,-363.85984,-363.899855,8
12869,OC1C2C=CCC12O,0.9019,64.75,-0.2241,0.0074,0.2315,0.130359,28.529,-383.723363,-383.716171,-383.715227,-383.754167,8
12870,CC12C=CCC1C2O,1.6053,72.34,-0.2219,0.0108,0.2327,0.154124,29.633,-347.801199,-347.793709,-347.792764,-347.832298,8
12871,CC12N=COC1C2O,1.203,60.16,-0.2396,0.0095,0.2491,0.118626,27.124,-399.788204,-399.780874,-399.77993,-399.819568,8
12872,CC1C2CC=CC12C,0.1346,79.82,-0.2213,0.0241,0.2455,0.1776,31.028,-311.87667,-311.868802,-311.867857,-311.908145,8
12873,CC1C2CC=CC12O,1.3513,72.14,-0.2258,0.0201,0.2459,0.153778,30.004,-347.799002,-347.791369,-347.790425,-347.830264,8
12874,CC1C2OC=NC12C,1.3947,67.52,-0.2381,0.0176,0.2557,0.142396,28.312,-363.866774,-363.859262,-363.858318,-363.898234,8
12875,OC1C2CC=CC12O,2.7453,64.91,-0.2321,0.0023,0.2344,0.130475,28.464,-383.723966,-383.716817,-383.715873,-383.754724,8
12876,CC12CCCC1C2O,1.2431,74.2,-0.2405,0.0712,0.3117,0.178157,31.214,-349.008232,-349.000254,-348.99931,-349.039887,8
12877,CC12CCOC1C2O,1.875,66.74,-0.2336,0.0796,0.3131,0.154278,29.278,-384.925218,-384.917666,-384.916722,-384.956617,8
12878,CC12COCC1C2O,2.2284,66.85,-0.2334,0.0768,0.3103,0.154942,28.9,-384.929778,-384.922396,-384.921451,-384.960891,8
12879,CC12OCCC1C2O,1.8781,66.9,-0.2334,0.0774,0.3108,0.154254,29.321,-384.92912,-384.921582,-384.920638,-384.960478,8
12880,CC12OCOC1C2O,2.341,59.9,-0.2322,0.0781,0.3103,0.129912,27.932,-420.844852,-420.837471,-420.836527,-420.876122,8
12881,CC1C2CCCC12C,0.086,81.37,-0.2481,0.0821,0.3302,0.201606,32.553,-313.081895,-313.073482,-313.072538,-313.114178,8
12882,CC1C2CCCC12O,1.3032,73.96,-0.2424,0.0808,0.3232,0.177857,31.504,-349.005758,-348.997575,-348.996631,-349.03791,8
12883,CC1C2CCOC12C,1.3101,74.47,-0.228,0.0824,0.3104,0.17735,31.032,-349.003619,-348.995499,-348.994554,-349.035668,8
12884,CC1C2COCC12C,1.5467,74.53,-0.2421,0.0855,0.3276,0.177733,30.831,-349.004902,-348.996883,-348.995939,-349.036647,8
12885,CC1C2COCC12O,1.507,67.11,-0.2467,0.0741,0.3208,0.154063,29.742,-384.92671,-384.918963,-384.918018,-384.958207,8
12886,CC1C2OCCC12C,1.4895,74.36,-0.2307,0.0876,0.3183,0.177454,30.936,-349.000023,-348.991955,-348.991011,-349.031969,8
12887,CC1C2OCCC12O,1.4155,67.07,-0.2296,0.0731,0.3027,0.153631,29.858,-384.922111,-384.914298,-384.913354,-384.953881,8
12888,CC1C2OCOC12C,1.2605,67.36,-0.2402,0.0892,0.3294,0.153127,29.518,-384.92464,-384.916695,-384.915751,-384.956677,8
12889,CN1C2COCC12C,0.7765,71.39,-0.2191,0.0907,0.3098,0.165706,30.061,-365.039354,-365.031429,-365.030485,-365.071049,8
12890,OC1C2CCCC12O,1.0586,66.8,-0.2423,0.067,0.3094,0.154562,30.059,-384.931463,-384.923807,-384.922862,-384.962797,8
12891,OC1C2COCC12O,1.0183,59.41,-0.2334,0.063,0.2964,0.131144,27.873,-420.850724,-420.843612,-420.842668,-420.88157,8
12892,OC1C2OCCC12O,1.274,59.5,-0.2333,0.0709,0.3041,0.130682,28.107,-420.846608,-420.83939,-420.838446,-420.877676,8
12893,CC12CCC1C2C#C,1.0253,78.49,-0.2383,0.052,0.2902,0.152883,30.801,-310.614065,-310.606137,-310.605193,-310.645795,8
12894,CC12CCC1C2C#N,4.4187,72.88,-0.276,0.0332,0.3092,0.14274,28.621,-326.722808,-326.715256,-326.714312,-326.754379,8
12895,CC12CCN1C2C#C,1.59,74.86,-0.227,0.032,0.259,0.141167,29.97,-326.652219,-326.644429,-326.643484,-326.683826,8
12896,CC12CCN1C2C#N,3.5888,69.31,-0.2529,0.0107,0.2636,0.130896,27.873,-342.758647,-342.751215,-342.75027,-342.790096,8
12897,CC12CNC1C2C#N,5.6859,69.55,-0.2314,0.0355,0.2669,0.131224,28.034,-342.752425,-342.744936,-342.743992,-342.78401,8
12898,CC12COC1C2C#C,2.1259,71.38,-0.2303,0.0478,0.2781,0.12876,29.217,-346.52595,-346.518232,-346.517288,-346.557644,8
12899,CC12COC1C2C#N,5.1322,65.89,-0.2567,0.0274,0.2841,0.118585,27.065,-362.633623,-362.626284,-362.62534,-362.665136,8
12900,CC12OCC1C2C#C,1.8479,71.52,-0.2291,0.0489,0.278,0.128715,29.279,-346.530213,-346.522505,-346.521561,-346.561862,8
12901,CC12OCC1C2C#N,5.0357,66.05,-0.2556,0.0284,0.2841,0.118526,27.126,-362.637994,-362.630666,-362.629721,-362.669464,8
12902,NC12CNC1C2C#N,5.6511,65.99,-0.2324,0.0347,0.2671,0.120401,27.612,-358.797387,-358.790115,-358.789171,-358.828695,8
12903,NC12COC1C2C#N,5.093,62.32,-0.2489,0.0261,0.275,0.10773,26.66,-378.678072,-378.670954,-378.67001,-378.709297,8
12904,OC12CCC1C2C#C,0.6894,70.92,-0.2342,0.049,0.2832,0.129286,29.635,-346.537043,-346.529426,-346.528482,-346.568479,8
12905,OC12CCC1C2C#N,3.2326,65.59,-0.2665,0.0298,0.2963,0.119103,27.439,-362.645377,-362.63815,-362.637206,-362.676638,8
12906,OC12CNC1C2C#N,4.3926,62.3,-0.2404,0.0305,0.2709,0.107546,26.851,-378.674276,-378.667121,-378.666177,-378.705531,8
12907,OC12COC1C2C#C,2.0069,63.9,-0.2329,0.0427,0.2755,0.105136,28.033,-382.446903,-382.439525,-382.438581,-382.478252,8
12908,OC12COC1C2C#N,4.0281,58.7,-0.2609,0.0221,0.283,0.094898,25.882,-398.554011,-398.547017,-398.546073,-398.585173,8
12909,CC12CCC1C2C=O,3.5316,73.59,-0.2343,-0.0173,0.217,0.15326,29.553,-347.790019,-347.782189,-347.781245,-347.822064,8
12910,CC12CCC1N2C=O,3.8745,71.1,-0.2356,0.0064,0.242,0.141575,28.656,-363.844482,-363.836777,-363.835833,-363.876397,8
12911,CC12CCN1C2C=O,2.2228,70.19,-0.2404,-0.0353,0.2051,0.141408,28.704,-363.827828,-363.820115,-363.81917,-363.859635,8
12912,CC12COC1C2C=O,3.6453,66.29,-0.2336,-0.0214,0.2122,0.129032,28.033,-383.704071,-383.696415,-383.695471,-383.736111,8
12913,CC12OCC1C2C=O,3.5692,66.45,-0.2333,-0.0205,0.2127,0.128981,28.106,-383.708397,-383.700744,-383.6998,-383.740405,8
12914,OC12CCC1C2C=O,2.6582,66.44,-0.2379,-0.021,0.2169,0.129533,28.421,-383.71287,-383.705323,-383.704379,-383.744663,8
12915,OC12C[NH2+]C1[C-]2C=O,2.4676,65.94,-0.2421,-0.0729,0.1692,0.115763,31.138,-399.736658,-399.727641,-399.726697,-399.770921,8
12916,CC12CCC1C2CO,1.9086,74.95,-0.2414,0.075,0.3164,0.177028,32.012,-348.97381,-348.965376,-348.964432,-349.006503,8
12917,CC12CCN1C2CO,2.283,71.08,-0.228,0.0628,0.2908,0.1654,31.214,-365.011525,-365.003223,-365.002279,-365.04414,8
12918,CC12COC1C2CO,2.2111,67.74,-0.2357,0.0652,0.3009,0.152994,30.399,-384.88926,-384.88102,-384.880076,-384.922133,8
12919,CC12OCC1C2CO,2.0534,67.7,-0.2353,0.0693,0.3046,0.152982,30.46,-384.893323,-384.885087,-384.884142,-384.926243,8
12920,CCC1C2CCC12C,0.2374,82.47,-0.2384,0.0895,0.3279,0.200266,33.343,-313.052652,-313.043949,-313.043005,-313.085559,8
12921,CCC1C2CCC12O,1.2496,74.83,-0.2419,0.0821,0.324,0.176585,32.254,-348.975678,-348.967206,-348.966262,-349.008482,8
12922,CCC1C2COC12C,1.5065,75.22,-0.2271,0.0821,0.3092,0.176211,31.793,-348.972243,-348.963786,-348.962841,-349.004974,8
12923,CCC1C2OCC12C,1.7518,75.3,-0.2279,0.0774,0.3053,0.176179,31.769,-348.968185,-348.959653,-348.958709,-349.001222,8
12924,CCC1C2OCC12O,1.1318,67.94,-0.2246,0.0628,0.2874,0.152681,30.471,-384.889641,-384.881543,-384.880599,-384.922152,8
12925,COC1C2CCC12C,1.0143,75.77,-0.235,0.0901,0.3251,0.176329,31.69,-348.969186,-348.960697,-348.959753,-349.001841,8
12926,COC1C2CCC12O,1.1223,68.13,-0.237,0.0821,0.3191,0.152641,30.599,-384.891906,-384.883665,-384.882721,-384.924358,8
12927,COC1C2COC12C,2.5132,68.77,-0.2296,0.0782,0.3078,0.152127,30.171,-384.883769,-384.87551,-384.874566,-384.916331,8
12928,COC1C2NCC12O,0.7699,64.67,-0.2109,0.0732,0.2841,0.141266,29.914,-400.922046,-400.913893,-400.912949,-400.954472,8
12929,COC1C2OCC12C,1.5508,68.42,-0.2232,0.0697,0.2929,0.152244,30.093,-384.881235,-384.87296,-384.872016,-384.913872,8
12930,COC1C2OCC12O,1.7047,60.94,-0.226,0.0655,0.2915,0.128529,28.995,-420.802176,-420.794165,-420.793221,-420.834609,8
12931,OCC1C2CCC12O,0.9779,67.44,-0.245,0.0723,0.3174,0.153393,30.89,-384.896591,-384.888422,-384.887478,-384.929052,8
12932,OCC1C2OCC12O,2.5537,60.45,-0.2319,0.0557,0.2876,0.129429,29.127,-420.810337,-420.802519,-420.801574,-420.842697,8
12933,CC12C(O)C1CC2=O,4.2613,65.69,-0.236,-0.0036,0.2324,0.129042,29.258,-383.730625,-383.722752,-383.721808,-383.762631,8
12934,CC12C(O)C1NC2=O,4.6818,61.86,-0.2394,0.0107,0.2501,0.118197,28.33,-399.787266,-399.779639,-399.778695,-399.818898,8
12935,CC12C(O)C1OC2=N,2.3052,62.64,-0.2503,0.0131,0.2634,0.117803,28.219,-399.76536,-399.757828,-399.756884,-399.796923,8
12936,CC12C(O)C1OC2=O,3.585,57.63,-0.2636,-0.006,0.2576,0.105804,27.158,-419.669103,-419.661729,-419.660785,-419.700624,8
12937,CC1C2CC(=O)C12C,3.1616,72.79,-0.2346,-0.0056,0.229,0.152624,30.572,-347.806752,-347.798561,-347.797617,-347.839062,8
12938,CC1C2CC(=O)C12O,3.4433,65.54,-0.2336,-0.0115,0.2221,0.128855,29.484,-383.726344,-383.718419,-383.717475,-383.758361,8
12939,CC1C2NC(=O)C12C,3.6084,68.84,-0.2393,0.0113,0.2506,0.141729,29.678,-363.865882,-363.857917,-363.856973,-363.897854,8
12940,CC1C2NC(=O)C12O,3.6555,61.54,-0.2362,0.0038,0.24,0.117971,28.577,-399.784285,-399.77661,-399.775666,-399.815942,8
12941,CC1C2OC(=N)C12C,2.5951,69.91,-0.2554,0.0222,0.2776,0.141272,29.648,-363.843446,-363.835494,-363.83455,-363.875428,8
12942,CC1C2OC(=N)C12N,1.5766,66.31,-0.241,0.0188,0.2598,0.1306,29.174,-379.888224,-379.88052,-379.879576,-379.919862,8
12943,CC1C2OC(=N)C12O,1.8874,62.9,-0.2465,0.0103,0.2568,0.11765,28.404,-399.763365,-399.75579,-399.754846,-399.794958,8
12944,CC1C2OC(=O)C12C,4.168,64.76,-0.2703,0.0038,0.2741,0.129252,28.625,-383.747015,-383.739199,-383.738254,-383.778976,8
12945,CC1C2OC(=O)C12N,3.3244,61.17,-0.2453,0.0006,0.2459,0.118586,28.166,-399.791415,-399.783893,-399.782949,-399.822928,8
12946,CC1C2OC(=O)C12O,3.269,57.71,-0.2581,-0.0086,0.2495,0.10571,27.314,-419.665678,-419.658323,-419.657379,-419.697092,8
12947,CC1N2CC(=O)C12C,2.329,69.28,-0.2372,-0.0208,0.2164,0.140783,29.794,-363.844019,-363.835939,-363.834995,-363.876278,8
12948,CN1C2CC(=O)C12C,2.2018,69.55,-0.2264,-0.0175,0.2089,0.140509,29.82,-363.838016,-363.829919,-363.828975,-363.870278,8
12949,NC12C(O)C1NC2=O,3.634,58.14,-0.2241,0.0062,0.2303,0.107507,27.899,-415.831682,-415.824289,-415.823345,-415.862976,8
12950,NC12C(O)C1OC2=N,1.3638,59.07,-0.2471,0.01,0.2572,0.107159,27.726,-415.810238,-415.802984,-415.80204,-415.841408,8
12951,NC12C(O)C1OC2=O,2.6837,54.07,-0.2523,-0.0087,0.2435,0.095127,26.709,-435.713721,-435.706644,-435.7057,-435.744794,8
12952,NC1C2NC(=N)C12O,2.541,63.27,-0.2339,0.0155,0.2493,0.119673,28.718,-395.928563,-395.921012,-395.920068,-395.960046,8
12953,NC1C2OC(=N)C12N,1.7762,62.83,-0.2282,0.016,0.2442,0.119726,28.736,-395.930172,-395.922584,-395.92164,-395.961701,8
12954,NC1C2OC(=O)C12N,3.2076,57.76,-0.2354,-0.0016,0.2338,0.107678,27.734,-415.83357,-415.826169,-415.825225,-415.864962,8
12955,OC1C2CC(=O)C12O,1.9471,59.1,-0.2422,-0.0117,0.2304,0.105768,27.846,-419.655012,-419.647587,-419.646643,-419.686559,8
12956,OC1C2NC(=N)C12O,1.0848,59.57,-0.2414,0.0081,0.2495,0.106909,27.923,-415.80734,-415.799939,-415.798995,-415.838734,8
12957,OC1C2NC(=O)C12O,4.496,54.55,-0.2365,0.0024,0.2389,0.094375,27.251,-435.705615,-435.69826,-435.697316,-435.736953,8
12958,OC1C2OC(=N)C12O,1.4855,55.48,-0.2487,0.0061,0.2547,0.094145,27.019,-435.6832,-435.676038,-435.675094,-435.714319,8
12959,OC1C2OC(=O)C12O,3.0986,50.51,-0.2597,-0.0137,0.246,0.082198,25.917,-455.586416,-455.579454,-455.57851,-455.617424,8
12960,CC12C(O)C1CC2O,2.8423,67.46,-0.2456,0.0655,0.3111,0.153507,30.949,-384.911523,-384.903575,-384.90263,-384.94313,8
12961,CC1C2CC(C)C12C,0.2278,82.25,-0.2384,0.0842,0.3226,0.199627,34.248,-313.05229,-313.043399,-313.042455,-313.084843,8
12962,CC1C2CC(C)C12O,1.2263,74.73,-0.2383,0.0792,0.3175,0.176075,33.138,-348.976129,-348.967476,-348.966532,-349.008483,8
12963,CC1C2CC(O)C12C,1.3218,75.34,-0.2425,0.0735,0.316,0.176312,32.892,-348.980497,-348.971909,-348.970965,-349.01278,8
12964,CC1C2CC(O)C12O,0.9407,67.78,-0.2465,0.0726,0.3191,0.15263,31.801,-384.904165,-384.895846,-384.894902,-384.936194,8
12965,CC1C2OC(C)C12C,1.683,75.09,-0.2268,0.0834,0.3102,0.175605,32.667,-348.973088,-348.964468,-348.963523,-349.005448,8
12966,CC1C2OC(C)C12O,2.1624,67.7,-0.2263,0.0737,0.3,0.152126,31.465,-384.894782,-384.886535,-384.88559,-384.926714,8
12967,CC1CC2C(O)C12C,1.4761,74.84,-0.236,0.0724,0.3083,0.176349,32.801,-348.979661,-348.971165,-348.970221,-349.011783,8
12968,CC1CC2C(O)C12O,1.2407,67.55,-0.2397,0.0723,0.312,0.152388,31.89,-384.903671,-384.895285,-384.894341,-384.93578,8
12969,CC1N2CC(O)C12C,1.7354,71.6,-0.2248,0.061,0.2859,0.164498,32.175,-365.01995,-365.011444,-365.0105,-365.052206,8
12970,CC1OC2C(O)C12C,1.8105,67.39,-0.2299,0.0686,0.2985,0.152405,31.028,-384.899279,-384.891155,-384.890211,-384.931135,8
12971,CC1OC2C(O)C12O,1.1463,60.02,-0.23,0.0644,0.2945,0.128744,29.926,-420.820429,-420.812585,-420.811641,-420.85201,8
12972,CN1C2CC(O)C12C,2.1095,72.12,-0.2252,0.0689,0.2941,0.164186,32.154,-365.014978,-365.006478,-365.005534,-365.047231,8
12973,OC1C2CC(O)C12O,2.5801,59.94,-0.2386,0.0613,0.2999,0.12982,29.832,-420.833755,-420.826082,-420.825138,-420.865107,8
12974,CC12CC1C=CC2=O,3.4153,70.33,-0.2368,-0.0498,0.187,0.131116,27.114,-346.630031,-346.623006,-346.622062,-346.660953,8
12975,CC12CN1C=CC2=O,2.7414,67.23,-0.2408,-0.0516,0.1892,0.11942,26.167,-362.671302,-362.664433,-362.663489,-362.702115,8
12976,CC12NC1C=CC2=O,3.7115,66.57,-0.2328,-0.0573,0.1755,0.119474,26.459,-362.664928,-362.657993,-362.657048,-362.695793,8
12977,CC12OC1C=CC2=O,3.2044,62.38,-0.2431,-0.0715,0.1716,0.106626,25.857,-382.54594,-382.539057,-382.538112,-382.576818,8
12978,OC12CC1C=CC2=O,2.8748,63.37,-0.2502,-0.0624,0.1878,0.10748,25.808,-382.551181,-382.544577,-382.543632,-382.581614,8
12979,CC12CC1CCC2=O,2.9691,71.51,-0.2335,-0.0068,0.2267,0.154523,28.924,-347.837288,-347.829792,-347.828848,-347.868783,8
12980,CC12CC1CNC2=O,3.6345,68.19,-0.2363,0.0338,0.2701,0.143813,28.187,-363.904964,-363.897587,-363.896643,-363.936304,8
12981,CC12CC1COC2=N,2.9864,69.37,-0.2515,0.0296,0.2811,0.143603,27.776,-363.879151,-363.871941,-363.870997,-363.910292,8
12982,CC12CC1COC2=O,4.3273,64.18,-0.261,0.0134,0.2744,0.131453,26.816,-383.781086,-383.773999,-383.773054,-383.812189,8
12983,CC12CC1OCC2=O,2.1249,64.55,-0.2365,-0.0209,0.2156,0.129997,27.59,-383.748516,-383.74115,-383.740205,-383.780022,8
12984,CC12CN1CCC2=O,2.0831,68.12,-0.2387,-0.0208,0.2179,0.142571,28.142,-363.872141,-363.86475,-363.863806,-363.903603,8
12985,CC12NC1CCC2=O,3.1996,68.0,-0.2283,-0.0136,0.2147,0.143019,28.185,-363.877794,-363.870427,-363.869483,-363.909189,8
12986,CC12NC1CNC2=O,3.9987,64.82,-0.23,0.0282,0.2581,0.132337,27.435,-379.943782,-379.936565,-379.935621,-379.974953,8
12987,CC12NC1COC2=N,3.5381,66.03,-0.2454,0.0222,0.2676,0.132085,27.008,-379.918059,-379.910999,-379.910055,-379.949073,8
12988,CC12NC1COC2=O,5.0031,60.84,-0.2482,0.0057,0.2539,0.119929,26.06,-399.818729,-399.811799,-399.810855,-399.849689,8
12989,CC12OC1CCC2=O,2.7698,64.23,-0.2389,-0.0262,0.2127,0.13014,27.516,-383.762077,-383.754751,-383.753807,-383.793542,8
12990,CC12OC1CNC2=O,3.8106,61.07,-0.2411,0.0132,0.2543,0.119385,26.821,-399.827557,-399.820382,-399.819438,-399.858763,8
12991,CC12OC1COC2=N,3.1067,62.33,-0.2634,0.0079,0.2713,0.1192,26.342,-399.801999,-399.795001,-399.794057,-399.833019,8
12992,CC12OC1COC2=O,4.2085,57.16,-0.2618,-0.0094,0.2524,0.106991,25.424,-419.701608,-419.69473,-419.693785,-419.732593,8
12993,NC12CC1COC2=O,3.2579,60.59,-0.2469,0.0098,0.2567,0.120722,26.347,-399.825259,-399.818343,-399.817399,-399.856146,8
12994,OC12CC1CCC2=O,2.6721,64.8,-0.2422,-0.0213,0.2209,0.131006,27.49,-383.760597,-383.75357,-383.752626,-383.79155,8
12995,OC12CC1CNC2=O,3.4537,61.16,-0.2459,0.0205,0.2665,0.120251,26.812,-399.827537,-399.820618,-399.819674,-399.858334,8
12996,OC12CC1COC2=N,2.3747,62.44,-0.2467,0.0169,0.2635,0.11985,26.561,-399.802033,-399.795191,-399.794247,-399.832777,8
12997,OC12CC1COC2=O,3.2482,57.28,-0.2619,0.0005,0.2624,0.1077,25.602,-419.702062,-419.69532,-419.694376,-419.732806,8
12998,OC12CC1NCC2=O,1.7747,61.16,-0.217,-0.026,0.191,0.119401,27.074,-399.791884,-399.784865,-399.783921,-399.82288,8
12999,OC12CC1OCC2=O,1.3182,57.9,-0.2432,-0.0356,0.2075,0.106183,26.356,-419.66911,-419.662112,-419.661168,-419.70021,8
13000,CC12OC1CN=C2N,2.2454,65.58,-0.2288,0.0201,0.2488,0.131353,28.319,-379.923505,-379.916209,-379.915264,-379.954504,8
13001,CC1=CCC2CC12C,0.2977,80.5,-0.2155,0.0325,0.2481,0.177417,31.242,-311.882836,-311.87491,-311.873966,-311.914372,8
13002,CC1=CCC2CC12O,1.3088,73.21,-0.2199,0.028,0.2479,0.153605,30.206,-347.805852,-347.798146,-347.797202,-347.837205,8
13003,CC1=CCC2NC12C,1.5975,77.01,-0.2218,0.0275,0.2493,0.165946,30.465,-327.923378,-327.915582,-327.914638,-327.954841,8
13004,CC1=CCC2OC12C,1.7945,72.98,-0.2313,0.0148,0.2461,0.152947,29.917,-347.809426,-347.801636,-347.800691,-347.840978,8
13005,CC12CC1C=CC2O,1.6235,72.02,-0.231,0.0084,0.2394,0.154178,29.782,-347.800457,-347.792907,-347.791963,-347.831686,8
13006,CC12NC1C=CC2O,2.5768,68.29,-0.2326,0.0028,0.2354,0.143218,28.505,-363.84382,-363.836609,-363.835665,-363.874781,8
13007,CC12OC1C=CC2O,2.0779,64.26,-0.2495,-0.0116,0.2379,0.1303,27.981,-383.727257,-383.720056,-383.719111,-383.758274,8
13008,CC1C=CC2CC12C,0.2563,79.41,-0.2227,0.0233,0.246,0.177502,31.06,-311.876309,-311.868477,-311.867533,-311.907777,8
13009,CC1C=CC2CC12O,1.2911,72.23,-0.226,0.0193,0.2453,0.153847,29.939,-347.79895,-347.791419,-347.790475,-347.8301,8
13010,CC1C=CC2NC12C,1.5728,75.87,-0.2254,0.0165,0.2419,0.166182,30.213,-327.917394,-327.909731,-327.908787,-327.948716,8
13011,CC1C=CC2OC12C,1.7753,71.74,-0.242,0.0031,0.2452,0.15332,29.613,-347.803273,-347.795644,-347.7947,-347.834633,8
13012,OC1C=CC2CC12O,1.5697,64.81,-0.2336,0.0029,0.2364,0.130472,28.63,-383.722849,-383.715611,-383.714667,-383.753778,8
13013,CC12CC1CCC2O,1.4705,73.72,-0.2492,0.0773,0.3265,0.178121,31.288,-349.012328,-349.004433,-349.003489,-349.043912,8
13014,CC12CC1OCC2O,1.3775,66.41,-0.2316,0.0679,0.2995,0.153934,29.825,-384.925548,-384.917849,-384.916905,-384.957062,8
13015,CC12CN1CCC2O,2.0679,70.57,-0.2267,0.0672,0.2939,0.166279,30.476,-365.047592,-365.039776,-365.038832,-365.079188,8
13016,CC12NC1CCC2O,2.2212,70.3,-0.2329,0.073,0.306,0.167046,30.2,-365.05828,-365.050608,-365.049664,-365.08981,8
13017,CC12OC1CCC2O,1.7644,66.5,-0.2487,0.0812,0.3299,0.154004,29.689,-384.943454,-384.935768,-384.934824,-384.975088,8
13018,CC1CCC2CC12C,0.211,81.09,-0.2526,0.0841,0.3367,0.201591,32.481,-313.086933,-313.07882,-313.077876,-313.118634,8
13019,CC1CCC2CC12O,1.1914,73.79,-0.25,0.0743,0.3242,0.177844,31.438,-349.010501,-349.002617,-349.001673,-349.042009,8
13020,CC1CCC2OC12C,1.7884,73.88,-0.2504,0.0856,0.336,0.17736,31.055,-349.018501,-349.010533,-349.009588,-349.050238,8
13021,CC1COC2CC12C,1.5195,73.62,-0.2237,0.0805,0.3042,0.177456,31.038,-349.001798,-348.993855,-348.99291,-349.033465,8
13022,CC1COC2CC12O,2.3404,66.43,-0.2257,0.0664,0.2921,0.153628,30.001,-384.923889,-384.91619,-384.915246,-384.955347,8
13023,CC1OCC2CC12C,1.4791,74.43,-0.2465,0.0873,0.3338,0.177451,30.942,-349.011027,-349.003108,-349.002164,-349.04264,8
13024,CC1OCC2CC12O,1.2884,67.18,-0.2504,0.0702,0.3207,0.153766,29.852,-384.932626,-384.92498,-384.924036,-384.963979,8
13025,CC1OCC2NC12C,2.8462,71.26,-0.2341,0.0726,0.3067,0.165957,30.163,-365.051825,-365.044003,-365.043059,-365.08345,8
13026,CC1OCC2OC12C,2.255,67.39,-0.2506,0.0863,0.3369,0.153077,29.512,-384.937387,-384.929603,-384.928659,-384.969068,8
13027,OC1CCC2CC12O,1.6516,66.8,-0.247,0.0699,0.317,0.154456,30.118,-384.934796,-384.927196,-384.926252,-384.966108,8
13028,OC1COC2CC12O,1.9921,59.55,-0.2309,0.0588,0.2896,0.130182,28.698,-420.84639,-420.838964,-420.83802,-420.877678,8
13029,N=C1OCC1CC#C,2.6107,67.59,-0.2608,0.0216,0.2824,0.118013,28.212,-362.622791,-362.614981,-362.614036,-362.65553,8
13030,N=C1OCC1CC#N,5.2845,62.77,-0.2793,0.0067,0.2859,0.107773,26.128,-378.729455,-378.722018,-378.721074,-378.762018,8
13031,O=C1CCC1CC#C,2.9729,70.97,-0.2387,-0.0213,0.2173,0.128394,29.626,-346.578085,-346.569912,-346.568968,-346.611336,8
13032,O=C1CCC1CC#N,5.8874,65.97,-0.2562,-0.035,0.2212,0.118226,27.497,-362.685604,-362.677824,-362.67688,-362.718629,8
13033,C#CCN1CCC1=O,3.3871,68.68,-0.2502,0.0241,0.2742,0.118011,28.214,-362.645939,-362.63796,-362.637016,-362.679197,8
13034,C1CN(C1=O)CC#N,3.7373,63.88,-0.2684,0.0045,0.2729,0.107631,26.2,-378.75171,-378.744081,-378.743137,-378.784824,8
13035,O=C1CNC1CC#C,2.2958,68.03,-0.2457,-0.0321,0.2136,0.117158,28.813,-362.617398,-362.609413,-362.608469,-362.650352,8
13036,O=C1CNC1CC#N,3.077,63.01,-0.2626,-0.0467,0.2159,0.10693,26.704,-378.725268,-378.717659,-378.716715,-378.758072,8
13037,O=C1COC1CC#C,0.5856,64.56,-0.2582,-0.041,0.2172,0.104429,27.889,-382.495743,-382.487862,-382.486917,-382.528698,8
13038,O=C1COC1CC#N,3.2468,59.51,-0.2809,-0.0563,0.2247,0.094185,25.795,-398.602212,-398.594705,-398.593761,-398.635011,8
13039,O=C1NCC1CC#C,3.8718,67.43,-0.2458,0.0312,0.2769,0.117933,28.781,-362.647339,-362.639269,-362.638325,-362.680435,8
13040,O=C1NCC1CC#N,6.9256,62.52,-0.2633,0.016,0.2793,0.107755,26.657,-378.754315,-378.746643,-378.745699,-378.787178,8
13041,O=C1OCC1CC#C,3.9497,62.75,-0.2665,0.0039,0.2704,0.106092,27.135,-382.527548,-382.519909,-382.518965,-382.560187,8
13042,O=C1OCC1CC#N,5.8748,57.96,-0.2906,-0.0116,0.2791,0.095833,25.068,-398.633109,-398.625842,-398.624898,-398.665563,8
13043,N=C1OCC1CC=O,3.3277,62.87,-0.2516,-0.0265,0.2251,0.118076,27.045,-399.802289,-399.794484,-399.79354,-399.835572,8
13044,N=C1OCC1NC=O,1.6399,60.24,-0.2655,0.0058,0.2713,0.107614,26.267,-415.874888,-415.867282,-415.866338,-415.908444,8
13045,N=C1OCC1OC=O,3.9306,56.7,-0.2846,-0.0144,0.2702,0.094661,25.265,-435.741903,-435.734436,-435.733492,-435.775016,8
13046,N=COC1CCC1=O,3.7291,64.69,-0.2448,-0.0417,0.2031,0.117426,27.6,-399.795748,-399.787799,-399.786855,-399.829183,8
13047,N=COC1CNC1=O,3.6351,61.11,-0.2512,0.0071,0.2583,0.107175,26.646,-415.864587,-415.856831,-415.855887,-415.897615,8
13048,N=COC1COC1=N,2.6113,61.28,-0.2671,-0.0028,0.2643,0.107062,26.192,-415.839949,-415.832363,-415.831419,-415.872874,8
13049,N=COC1COC1=O,3.0929,56.61,-0.2703,-0.0196,0.2507,0.094908,25.201,-435.742265,-435.734762,-435.733817,-435.775572,8
13050,O=CCC1CCC1=O,3.9661,66.04,-0.2477,-0.0322,0.2155,0.128497,28.403,-383.757171,-383.749033,-383.748089,-383.790883,8
13051,O=CCC1CNC1=O,4.9921,62.53,-0.2477,-0.0238,0.2239,0.118061,27.559,-399.82685,-399.818847,-399.817903,-399.860287,8
13052,O=CCC1COC1=O,3.6406,58.01,-0.261,-0.0356,0.2255,0.106074,26.003,-419.705991,-419.698347,-419.697403,-419.739191,8
13053,O=CCC1NCC1=O,3.2503,63.59,-0.2461,-0.0386,0.2075,0.117101,27.63,-399.794318,-399.786282,-399.785338,-399.828188,8
13054,O=CCC1OCC1=O,2.4636,60.01,-0.2549,-0.0465,0.2084,0.104354,26.743,-419.673494,-419.665559,-419.664615,-419.707354,8
13055,C1CN(C1=O)CC=O,2.9788,64.4,-0.2495,-0.0381,0.2115,0.117699,27.201,-399.825536,-399.817561,-399.816617,-399.859215,8
13056,O=CNC1CCC1=O,2.8577,64.43,-0.2504,-0.0316,0.2188,0.11831,27.525,-399.830751,-399.82293,-399.821986,-399.86412,8
13057,O=CNC1CNC1=O,2.1621,59.73,-0.2622,0.0122,0.2744,0.107739,26.693,-415.899046,-415.891299,-415.890355,-415.93238,8
13058,O=CNC1COC1=O,3.321,56.33,-0.2738,-0.0106,0.2633,0.095756,25.208,-435.777782,-435.770439,-435.769495,-435.810577,8
13059,O=COC1CCC1=O,5.0239,60.0,-0.2593,-0.0484,0.2109,0.105136,26.619,-419.698226,-419.690437,-419.689493,-419.731674,8
13060,O=COC1CNC1=O,5.3138,56.44,-0.2655,-0.0058,0.2597,0.094773,25.718,-435.766685,-435.759042,-435.758098,-435.799852,8
13061,O=COC1COC1=O,4.289,52.97,-0.2905,-0.027,0.2635,0.082655,24.176,-455.644142,-455.636922,-455.635978,-455.677024,8
13062,CC#CC1CCC1=O,2.525,75.46,-0.2302,-0.0208,0.2094,0.128393,29.787,-346.590582,-346.581898,-346.580953,-346.625948,8
13063,CC#CC1CNC1=O,3.5048,71.82,-0.2349,0.0296,0.2645,0.11794,28.941,-362.659884,-362.651311,-362.650367,-362.695149,8
13064,CC#CC1COC1=N,2.5272,71.52,-0.2527,0.0221,0.2747,0.117919,28.407,-362.634154,-362.625784,-362.62484,-362.670511,8
13065,CC#CC1COC1=O,4.0306,66.81,-0.2539,0.0048,0.2587,0.106057,27.343,-382.539292,-382.531158,-382.530214,-382.573549,8
13066,CC#CC1NCC1=O,2.2525,72.13,-0.2351,-0.0274,0.2077,0.117024,28.987,-362.624751,-362.616244,-362.6153,-362.65977,8
13067,CC#CC1OCC1=O,1.2335,68.37,-0.2446,-0.036,0.2086,0.104385,28.034,-382.504296,-382.495915,-382.494971,-382.539098,8
13068,CC#CC1CCC1C,0.1348,84.39,-0.2362,0.056,0.2922,0.176064,33.125,-311.843722,-311.834393,-311.833449,-311.879183,8
13069,CC#CC1CCC1O,1.7392,76.75,-0.2426,0.0461,0.2887,0.152818,31.632,-347.772158,-347.763305,-347.762361,-347.806535,8
13070,CC#CC1COC1C,1.8907,76.65,-0.245,0.046,0.2911,0.152001,31.488,-347.766873,-347.757638,-347.756694,-347.80284,8
13071,CC#CC1OCC1C,1.9421,76.85,-0.2418,0.03,0.2718,0.151999,31.429,-347.76296,-347.753715,-347.752771,-347.79911,8
13072,CC#CC1OCC1O,2.1914,70.14,-0.2405,0.0301,0.2706,0.128189,30.368,-383.683571,-383.67451,-383.673566,-383.719233,8
13073,CC1CCC1CC#C,0.8461,80.65,-0.2562,0.0583,0.3145,0.175946,33.064,-311.830506,-311.821716,-311.820772,-311.86377,8
13074,CC1CCC1CC#N,4.1998,75.47,-0.2999,0.0382,0.3381,0.165978,30.807,-327.939457,-327.931107,-327.930162,-327.972552,8
13075,CC1CCN1CC#N,4.6231,72.62,-0.2301,0.0269,0.257,0.153841,30.037,-343.972868,-343.964574,-343.96363,-344.005958,8
13076,CC1COC1CC#C,2.3286,73.78,-0.2428,0.0545,0.2974,0.152028,31.33,-347.752471,-347.743767,-347.742823,-347.786565,8
13077,CC1COC1CC#N,5.6421,68.66,-0.2625,0.0331,0.2955,0.141823,29.209,-363.860723,-363.852383,-363.851438,-363.894813,8
13078,CC1OCC1CC#C,1.4047,73.43,-0.2444,0.0503,0.2948,0.152098,31.309,-347.75396,-347.745313,-347.744369,-347.787618,8
13079,CC1OCC1CC#N,3.4338,68.45,-0.2591,0.0292,0.2883,0.141899,29.188,-363.861922,-363.853674,-363.85273,-363.89531,8
13080,CN1CCC1CC#N,4.1226,72.98,-0.2263,0.0332,0.2595,0.153956,29.987,-343.979558,-343.97123,-343.970286,-344.01269,8
13081,OC1CCC1CC#C,2.0058,73.37,-0.2532,0.0597,0.3129,0.152453,31.843,-347.7568,-347.748252,-347.747308,-347.789897,8
13082,OC1CCC1CC#N,5.1849,68.29,-0.2735,0.0401,0.3135,0.142258,29.713,-363.86631,-363.858129,-363.857185,-363.899275,8
13083,OC1CNC1CC#N,3.556,65.31,-0.2497,0.0345,0.2842,0.131246,28.621,-379.90668,-379.898744,-379.8978,-379.939652,8
13084,OC1COC1CC#C,3.0878,66.71,-0.2448,0.0518,0.2966,0.128293,30.235,-383.676776,-383.668275,-383.66733,-383.710442,8
13085,OC1COC1CC#N,6.4807,61.67,-0.267,0.0335,0.3005,0.118087,28.108,-399.785421,-399.777296,-399.776352,-399.818943,8
13086,CC1CCC1CC=O,2.8208,75.79,-0.2465,-0.0187,0.2278,0.175959,31.755,-349.008306,-348.999526,-348.998582,-349.042406,8
13087,CC1CCC1NC=O,3.6506,73.45,-0.247,0.0308,0.2777,0.16589,30.937,-365.084493,-365.076017,-365.075073,-365.118201,8
13088,CC1CCC1OC=O,3.9395,69.81,-0.2763,0.0099,0.2862,0.152842,29.921,-384.957663,-384.949269,-384.948325,-384.991406,8
13089,CC1CCN1CC=O,3.1302,72.86,-0.22,-0.0213,0.1988,0.163909,31.003,-365.045464,-365.036793,-365.035848,-365.079341,8
13090,CC1COC1CC=O,3.7574,68.75,-0.2445,-0.021,0.2235,0.151962,30.154,-384.931094,-384.922303,-384.921359,-384.966764,8
13091,CC1OCC1CC=O,1.3329,68.82,-0.249,-0.0267,0.2223,0.151955,30.137,-384.930401,-384.921733,-384.920789,-384.964783,8
13092,CC1OCC1NC=O,2.6861,66.05,-0.2538,0.0203,0.2742,0.141728,29.359,-401.006389,-400.997976,-400.997031,-401.040756,8
13093,CC1OCC1OC=N,3.1547,67.05,-0.2556,0.016,0.2716,0.141032,29.255,-400.974748,-400.966331,-400.965387,-401.008942,8
13094,CC1OCC1OC=O,2.8085,62.6,-0.2621,-0.0016,0.2605,0.128742,28.28,-420.877964,-420.869712,-420.868768,-420.912018,8
13095,OC1CCC1CC=O,1.5151,68.6,-0.2501,-0.0224,0.2277,0.152647,30.408,-384.935005,-384.926579,-384.925635,-384.968765,8
13096,OC1CCC1NC=O,4.3551,66.73,-0.2438,0.0343,0.2781,0.142338,29.654,-401.011096,-401.002909,-401.001965,-401.044265,8
13097,OC1CCC1OC=N,2.6141,66.72,-0.252,0.0188,0.2708,0.141814,29.402,-400.980367,-400.972248,-400.971304,-401.013633,8
13098,OC1CCC1OC=O,3.5846,62.17,-0.2702,0.0013,0.2715,0.129457,28.503,-420.883123,-420.875098,-420.874153,-420.916769,8
13099,OC1COC1CC=O,4.8507,61.91,-0.2419,-0.018,0.2239,0.128208,29.063,-420.855023,-420.846463,-420.845519,-420.889569,8
13100,CN=CN1CCC1=O,4.6362,73.53,-0.2411,-0.017,0.2241,0.129911,28.338,-379.940889,-379.932749,-379.931805,-379.973995,8
13101,CCN=C1NCC1O,2.3962,72.33,-0.2314,0.0261,0.2575,0.152989,31.67,-381.106237,-381.097266,-381.096322,-381.140614,8
13102,CCN=C1OCC1C,2.077,75.59,-0.246,0.0314,0.2773,0.164668,31.459,-365.067045,-365.058096,-365.057152,-365.101711,8
13103,CCN=C1OCC1N,0.8743,71.99,-0.2404,0.0229,0.2633,0.153942,31.019,-381.109796,-381.100973,-381.100029,-381.144182,8
13104,CCN=C1OCC1O,0.6727,68.32,-0.255,0.0163,0.2713,0.140944,30.314,-400.98742,-400.978623,-400.977679,-401.021969,8
13105,CCCC1CCC1=O,2.5388,76.05,-0.2364,-0.0171,0.2193,0.175892,32.167,-349.024534,-349.015622,-349.014678,-349.058693,8
13106,CCCC1CNC1=O,3.402,72.63,-0.2442,0.0362,0.2803,0.16553,31.293,-365.094482,-365.085715,-365.084771,-365.128363,8
13107,CCCC1COC1=N,2.3525,72.9,-0.2616,0.0279,0.2894,0.165634,30.729,-365.070343,-365.061824,-365.06088,-365.103919,8
13108,CCCC1COC1=O,3.8759,67.95,-0.2703,0.0101,0.2804,0.153663,29.693,-384.975125,-384.966759,-384.965815,-385.008645,8
13109,CCCC1NCC1=O,2.5443,73.09,-0.2416,-0.0232,0.2184,0.164604,31.37,-365.062221,-365.053472,-365.052527,-365.096209,8
13110,CCCC1OCC1=O,1.1725,69.52,-0.2554,-0.0308,0.2246,0.151936,30.438,-384.942589,-384.93396,-384.933016,-384.97654,8
13111,CCCN1CCC1=O,3.647,74.21,-0.2387,0.0398,0.2785,0.165419,30.881,-365.094166,-365.085382,-365.084437,-365.128564,8
13112,CCNC1COC1=N,2.7085,70.11,-0.2313,0.024,0.2553,0.154213,30.044,-381.105799,-381.09741,-381.096465,-381.13928,8
13113,CCNC1COC1=O,4.3218,65.14,-0.2375,0.0065,0.2441,0.142218,29.023,-401.010031,-401.001786,-401.000842,-401.043469,8
13114,CCOC1CCC1=O,2.1001,69.75,-0.2254,-0.0247,0.2007,0.151786,30.68,-384.940913,-384.93225,-384.931306,-384.974855,8
13115,CCOC1CNC1=O,2.6508,66.35,-0.2316,0.0248,0.2564,0.141441,29.764,-401.010015,-401.001504,-401.000559,-401.043742,8
13116,CCOC1COC1=N,1.6769,66.63,-0.254,0.016,0.2699,0.141428,29.263,-400.986023,-400.977717,-400.976772,-401.019539,8
13117,CCOC1COC1=O,3.3893,61.74,-0.2536,-0.002,0.2516,0.129403,28.256,-420.889412,-420.88124,-420.880296,-420.92293,8
13118,COCC1CCC1=O,2.2674,69.47,-0.2379,-0.0218,0.2161,0.152015,30.409,-384.934371,-384.92561,-384.924665,-384.969086,8
13119,COCC1CNC1=O,3.4811,65.56,-0.2513,0.0295,0.2808,0.141953,29.499,-401.004741,-400.996311,-400.995367,-401.038222,8
13120,COCC1COC1=N,1.9151,65.84,-0.2529,0.0213,0.2742,0.141901,29.009,-400.979918,-400.971673,-400.970729,-401.013292,8
13121,COCC1COC1=O,3.6624,61.41,-0.2656,0.0063,0.2719,0.129854,27.932,-420.884679,-420.876509,-420.875565,-420.918432,8
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13203,OCC(=O)C1CCO1,3.4037,61.09,-0.255,-0.0327,0.2223,0.129096,28.414,-420.864344,-420.856177,-420.855233,-420.898294,8
13204,C1C(CO1)C(=O)CO,2.427,61.51,-0.2599,-0.0399,0.2199,0.129345,28.196,-420.860719,-420.852544,-420.851599,-420.895033,8
13205,C1CN(C1)C(=O)CO,4.9528,66.57,-0.2465,0.0217,0.2681,0.142183,28.931,-401.010644,-401.002265,-401.00132,-401.044717,8
13206,CC(CO)C1CCC1,1.3481,78.4,-0.262,0.0789,0.3409,0.199848,34.345,-350.194708,-350.185397,-350.184453,-350.228709,8
13207,CC(CO)C1CCO1,0.9109,71.17,-0.2431,0.0749,0.318,0.17617,32.618,-386.118679,-386.109544,-386.1086,-386.152798,8
13208,CC(CO)C1COC1,2.4066,70.73,-0.243,0.0703,0.3133,0.176167,32.485,-386.112512,-386.103386,-386.102442,-386.146673,8
13209,CCC(C)C1CCC1,0.0547,85.54,-0.2807,0.0859,0.3666,0.223345,35.57,-314.272852,-314.263352,-314.262408,-314.307036,8
13210,CCC(C)C1CCO1,1.5114,78.13,-0.2404,0.0808,0.3212,0.199601,33.803,-350.195149,-350.185799,-350.184854,-350.229703,8
13211,CCC(C)C1COC1,1.973,77.76,-0.2413,0.0724,0.3136,0.199653,33.73,-350.190919,-350.181587,-350.180642,-350.225293,8
13212,CCC(O)C1CCC1,1.4584,78.51,-0.2555,0.0717,0.3271,0.199718,34.417,-350.199929,-350.190618,-350.189674,-350.234026,8
13213,CCC(O)C1CCO1,1.597,71.22,-0.2524,0.0718,0.3242,0.176641,32.083,-386.126949,-386.118164,-386.11722,-386.160565,8
13214,CCC(O)C1COC1,2.5498,70.85,-0.2439,0.0628,0.3066,0.17607,32.506,-386.117752,-386.108628,-386.107684,-386.152176,8
13215,COC(C)C1CCC1,1.127,78.84,-0.2485,0.0823,0.3308,0.199476,33.901,-350.190122,-350.180833,-350.179889,-350.224311,8
13216,COC(C)C1CCO1,1.3934,71.57,-0.2418,0.0809,0.3227,0.175469,32.321,-386.112665,-386.103446,-386.102501,-386.147271,8
13217,COC(C)C1COC1,3.0106,71.17,-0.2356,0.0723,0.3079,0.175731,32.069,-386.107432,-386.098317,-386.097372,-386.141781,8
13218,OCC(O)C1CCC1,2.4644,71.13,-0.2536,0.061,0.3146,0.177003,32.468,-386.12322,-386.114479,-386.113535,-386.156778,8
13219,OCC(O)C1CCO1,3.1287,63.72,-0.2521,0.062,0.3141,0.153902,30.14,-422.049902,-422.041663,-422.040719,-422.082963,8
13220,OCC(O)C1COC1,1.9357,63.35,-0.2421,0.0495,0.2916,0.152768,31.236,-422.037475,-422.028625,-422.027681,-422.071577,8
13221,C#CC#CC1CCC1,1.4054,89.06,-0.2373,-0.0116,0.2257,0.1298,29.656,-309.407303,-309.399269,-309.398325,-309.440049,8
13222,C#CC#CC1CCO1,1.9441,80.71,-0.2457,-0.0289,0.2168,0.105787,27.88,-345.323308,-345.315398,-345.314454,-345.356539,8
13223,C#CC#CC1COC1,1.0106,80.38,-0.2475,-0.022,0.2255,0.105986,27.803,-345.322957,-345.315098,-345.314154,-345.35586,8
13224,C1CC(C1)C#CC#N,5.6214,81.5,-0.2777,-0.0385,0.2392,0.119768,27.265,-325.508438,-325.500815,-325.499871,-325.541061,8
13225,N#CC#CC1CCO1,5.2698,72.97,-0.2769,-0.056,0.2209,0.095699,25.558,-361.422527,-361.415026,-361.414082,-361.455545,8
13226,C1C(CO1)C#CC#N,3.9142,73.07,-0.2738,-0.0498,0.224,0.09585,25.493,-361.422661,-361.41519,-361.414246,-361.455462,8
13227,C#CCN=C1CCO1,2.821,70.49,-0.248,0.02,0.2681,0.117692,28.158,-362.615068,-362.607097,-362.606153,-362.648918,8
13228,C1COC1=NCC#N,5.9315,65.39,-0.2754,0.0018,0.2772,0.107505,25.995,-378.723414,-378.715835,-378.714891,-378.757358,8
13229,C#CCCC1CCC1,0.8621,81.58,-0.2561,0.0593,0.3154,0.17632,32.375,-311.82997,-311.821212,-311.820268,-311.863805,8
13230,C#CCCC1CCO1,2.0055,74.31,-0.2471,0.0596,0.3067,0.152562,30.626,-347.753732,-347.745147,-347.744203,-347.787775,8
13231,C#CCCC1COC1,1.4375,73.66,-0.2469,0.0512,0.298,0.152529,30.521,-347.747399,-347.738748,-347.737804,-347.781835,8
13232,C#CCNC1COC1,1.7228,69.21,-0.2341,0.0362,0.2703,0.141475,29.842,-363.785061,-363.776731,-363.775786,-363.818627,8
13233,C#CCOC1CCC1,1.2876,75.15,-0.2505,0.0353,0.2858,0.152182,30.755,-347.744829,-347.736349,-347.735405,-347.77852,8
13234,C#CCOC1COC1,2.0085,67.5,-0.2512,0.0252,0.2764,0.128289,28.951,-383.659954,-383.65161,-383.650666,-383.693924,8
13235,C1CC(C1)CCC#N,4.2743,76.47,-0.3024,0.0388,0.3412,0.16621,30.211,-327.939055,-327.930689,-327.929745,-327.972689,8
13236,N#CCCC1CCO1,4.8033,69.23,-0.2608,0.0394,0.3002,0.142447,28.457,-363.862769,-363.854582,-363.853638,-363.896613,8
13237,C1C(CO1)CCC#N,3.1554,68.67,-0.2575,0.0302,0.2878,0.142363,28.386,-363.855538,-363.847265,-363.846321,-363.88984,8
13238,C1CN(C1)CCC#N,4.3861,73.76,-0.2307,0.0379,0.2686,0.154568,29.156,-343.975082,-343.966873,-343.965928,-344.008522,8
13239,C1CC(C1)NCC#N,4.3222,73.43,-0.2411,0.0243,0.2654,0.154808,29.578,-343.974262,-343.966042,-343.965097,-344.007761,8
13240,C1C(CO1)NCC#N,2.8345,65.79,-0.2534,0.015,0.2684,0.13088,27.81,-379.889879,-379.881776,-379.880832,-379.923702,8
13241,C1CC(C1)OCC#N,3.1552,68.62,-0.2759,0.0126,0.2885,0.142171,28.625,-363.852255,-363.844254,-363.843309,-363.885606,8
13242,C1C(CO1)OCC#N,3.6301,62.5,-0.2633,0.0018,0.2651,0.117966,26.91,-399.76494,-399.75695,-399.756006,-399.798797,8
13243,C1CC(C1)C#CC=O,4.0298,78.45,-0.2615,-0.0573,0.2042,0.12976,28.32,-346.573231,-346.564952,-346.564007,-346.608273,8
13244,O=CC#CC1CCO1,3.2922,70.4,-0.2677,-0.0655,0.2022,0.105728,26.619,-382.489299,-382.481199,-382.480255,-382.52369,8
13245,C1C(CO1)C#CC=O,2.7387,70.05,-0.2656,-0.0664,0.1992,0.105774,26.579,-382.488379,-382.480223,-382.479278,-382.523618,8
13246,C1COC1=NCC=O,4.856,65.78,-0.2423,-0.0181,0.2242,0.117236,27.17,-399.797464,-399.78942,-399.788476,-399.831686,8
13247,N=COCC1CCO1,4.6383,66.94,-0.2485,0.0298,0.2783,0.142044,28.362,-400.970405,-400.962192,-400.961248,-401.004341,8
13248,N=COCC1COC1,2.9089,67.25,-0.2531,0.0167,0.2699,0.141812,28.294,-400.965041,-400.95657,-400.955626,-401.000242,8
13249,C1CC(C1)CCC=O,2.8629,76.88,-0.247,-0.0181,0.2288,0.176288,31.103,-349.007642,-348.998889,-348.997945,-349.042204,8
13250,O=CCCC1CCO1,3.6246,69.73,-0.2469,-0.0177,0.2291,0.15252,29.361,-384.931555,-384.922988,-384.922044,-384.966235,8
13251,C1C(CO1)CCC=O,1.0309,69.07,-0.2519,-0.0255,0.2264,0.152481,29.268,-384.924761,-384.916105,-384.91516,-384.95998,8
13252,C1C(CO1)NCC=O,1.2446,65.83,-0.243,-0.0314,0.2116,0.140999,28.808,-400.962919,-400.954443,-400.953499,-400.997468,8
13253,C1CC(C1)OCC=O,2.892,69.54,-0.2559,-0.0271,0.2288,0.151791,29.77,-384.926029,-384.917438,-384.916494,-384.960635,8
13254,C1C(CO1)OCC=O,1.5903,62.04,-0.2572,-0.035,0.2222,0.12784,28.006,-420.840763,-420.832281,-420.831337,-420.875752,8
13255,C1CC(C1)CNC=O,3.7049,73.61,-0.249,0.0335,0.2825,0.166339,30.203,-365.080096,-365.071625,-365.070681,-365.114713,8
13256,O=CNCC1CCO1,3.574,66.61,-0.2472,0.0315,0.2787,0.142694,28.316,-401.004887,-400.996667,-400.995723,-401.039248,8
13257,C1C(CO1)CNC=O,2.5825,65.09,-0.2496,0.0229,0.2725,0.142456,28.484,-400.997281,-400.988914,-400.98797,-401.031927,8
13258,C1CC(C1)COC=O,4.1459,69.6,-0.2758,0.0106,0.2863,0.153562,29.053,-384.951718,-384.943457,-384.942513,-384.985804,8
13259,O=COCC1CCO1,5.5784,62.19,-0.2606,0.013,0.2736,0.12977,27.359,-420.873984,-420.865941,-420.864996,-420.907815,8
13260,C1C(CO1)COC=O,3.1088,62.2,-0.2607,0.0016,0.2624,0.129698,27.218,-420.86817,-420.860046,-420.859102,-420.902607,8
13261,CC#CCC1CCC1,0.1819,84.1,-0.2389,0.062,0.3009,0.176301,32.475,-311.841017,-311.831754,-311.830809,-311.876964,8
13262,CC#CCC1CCO1,1.4707,77.24,-0.2346,0.0572,0.2918,0.152384,30.781,-347.762785,-347.753675,-347.752731,-347.798963,8
13263,CC#CCC1COC1,1.9817,76.23,-0.2431,0.0533,0.2963,0.152545,30.597,-347.758846,-347.749695,-347.748751,-347.795425,8
13264,CN=COC1CCC1,2.8186,77.62,-0.2429,0.0296,0.2725,0.164591,30.797,-365.048488,-365.039808,-365.038864,-365.082852,8
13265,CN=COC1COC1,2.7444,69.93,-0.2538,0.0202,0.274,0.140623,29.065,-400.962947,-400.954383,-400.953438,-400.997817,8
13266,CCC#CC1CCC1,0.0526,86.12,-0.236,0.0568,0.2928,0.176911,32.272,-311.841123,-311.832046,-311.831102,-311.877229,8
13267,CCC#CC1CCO1,1.7964,78.52,-0.2417,0.0299,0.2717,0.152884,30.563,-347.759181,-347.750214,-347.74927,-347.796155,8
13268,CCC#CC1COC1,1.993,77.88,-0.2461,0.0462,0.2923,0.153091,30.49,-347.758078,-347.749176,-347.748232,-347.793529,8
13269,C1CC(C1)C#CCO,1.3679,78.98,-0.238,0.0354,0.2734,0.153214,31.037,-347.755779,-347.746899,-347.745955,-347.79093,8
13270,OCC#CC1CCO1,2.7948,70.69,-0.2511,0.0169,0.2681,0.129481,29.224,-383.676129,-383.667442,-383.666498,-383.711724,8
13271,C1C(CO1)C#CCO,2.076,70.74,-0.2493,0.0251,0.2744,0.129322,29.261,-383.672493,-383.663749,-383.662805,-383.708058,8
13272,COC=NC1CCC1,2.8059,76.78,-0.2412,0.0242,0.2654,0.164764,30.859,-365.042941,-365.034152,-365.033207,-365.077291,8
13273,COC=NC1COC1,4.4854,70.7,-0.2404,0.0107,0.2511,0.140861,29.036,-400.962049,-400.953381,-400.952436,-400.996739,8
13274,CCCN=C1CCO1,2.0815,76.24,-0.2463,0.0315,0.2778,0.165077,30.774,-365.063694,-365.054912,-365.053968,-365.09843,8
13275,C1COC1=NCCO,4.2048,68.93,-0.245,0.0183,0.2632,0.142311,28.885,-400.988172,-400.97999,-400.979046,-401.022024,8
13276,CCCCC1CCC1,0.0798,86.4,-0.2818,0.0892,0.371,0.223724,34.874,-314.273144,-314.263639,-314.262695,-314.308025,8
13277,CCCCC1CCO1,1.5844,79.35,-0.2404,0.0889,0.3293,0.199924,33.157,-350.197065,-350.187723,-350.186778,-350.232157,8
13278,CCCCC1COC1,1.9953,78.61,-0.2412,0.0793,0.3205,0.199955,33.035,-350.191272,-350.181874,-350.180929,-350.22674,8
13279,CCCOC1CCC1,0.8798,79.88,-0.2426,0.0887,0.3313,0.199697,33.357,-350.194922,-350.185662,-350.184718,-350.229684,8
13280,CCCOC1COC1,2.2666,72.29,-0.2456,0.0727,0.3184,0.175808,31.579,-386.110764,-386.101633,-386.100689,-386.145822,8
13281,CCOCC1CCC1,0.8245,80.12,-0.2482,0.0915,0.3397,0.199703,33.222,-350.191558,-350.182261,-350.181317,-350.226488,8
13282,CCOCC1CCO1,1.3983,72.37,-0.2445,0.0775,0.322,0.175936,31.514,-386.113203,-386.10406,-386.103116,-386.148356,8
13283,CCOCC1COC1,2.1166,72.38,-0.2433,0.0841,0.3274,0.176101,31.317,-386.109508,-386.100407,-386.099462,-386.144605,8
13284,COCCC1CCC1,1.0208,79.84,-0.2496,0.0877,0.3373,0.199995,33.076,-350.185942,-350.176683,-350.175739,-350.220669,8
13285,COCCC1CCO1,1.1303,72.7,-0.2447,0.0844,0.3291,0.176132,31.399,-386.109613,-386.100488,-386.099544,-386.144614,8
13286,COCCC1COC1,2.1389,72.11,-0.244,0.0763,0.3204,0.176155,31.271,-386.10375,-386.094591,-386.093647,-386.138986,8
13287,C1CC(C1)CCCO,1.3099,79.14,-0.2614,0.0811,0.3425,0.20029,33.615,-350.19321,-350.183908,-350.182964,-350.227954,8
13288,OCCCC1CCO1,2.6328,72.08,-0.2419,0.0811,0.323,0.176441,31.912,-386.116827,-386.107671,-386.106727,-386.151829,8
13289,C1C(CO1)CCCO,2.4633,71.39,-0.2423,0.0754,0.3177,0.176497,31.776,-386.111209,-386.102,-386.101056,-386.146619,8
13290,C1CC(C1)OCCO,2.1709,72.26,-0.2555,0.0809,0.3364,0.176842,31.608,-386.117916,-386.109191,-386.108247,-386.152268,8
13291,C1C(CO1)OCCO,2.3186,64.79,-0.253,0.0648,0.3178,0.152906,29.848,-422.033176,-422.024564,-422.02362,-422.067871,8
13292,C#CCC1=CCCC1,0.6115,79.51,-0.2338,0.0238,0.2576,0.153884,30.026,-310.65375,-310.645716,-310.644771,-310.686525,8
13293,C#CCC1=CCOC1,1.6535,72.53,-0.2311,0.0126,0.2437,0.129574,28.458,-346.569533,-346.561602,-346.560658,-346.602566,8
13294,C#CCC1=NCCO1,1.475,67.5,-0.2475,0.0184,0.2659,0.11886,27.293,-362.645184,-362.637455,-362.636511,-362.678196,8
13295,C1CC=C(C1)CC#N,3.978,74.48,-0.2501,0.0057,0.2557,0.143654,27.915,-326.762547,-326.754873,-326.753929,-326.795211,8
13296,C1C=C(CO1)CC#N,3.981,67.61,-0.2447,-0.0062,0.2386,0.119278,26.383,-362.676941,-362.669367,-362.668423,-362.709863,8
13297,C1COC(=N1)CC#N,4.0242,62.66,-0.2631,-0.0011,0.262,0.108616,25.211,-378.752093,-378.744748,-378.743804,-378.784892,8
13298,C#CCC1CC=CC1,0.6754,78.04,-0.2377,0.0272,0.265,0.153974,29.742,-310.649979,-310.642164,-310.64122,-310.682343,8
13299,C#CCC1CN=CO1,1.3319,66.71,-0.2507,0.0198,0.2704,0.118975,26.989,-362.64175,-362.634262,-362.633318,-362.674273,8
13300,N#CCC1CC=CC1,4.0279,72.91,-0.2514,0.0148,0.2662,0.143821,27.593,-326.758998,-326.751571,-326.750627,-326.791169,8
13301,N#CCC1CN=CO1,3.0099,61.76,-0.2677,0.0058,0.2735,0.108718,24.895,-378.748832,-378.741723,-378.740778,-378.781166,8
13302,C1C=CCN1CC#N,4.2813,70.45,-0.2254,0.0095,0.2348,0.131435,26.913,-342.787564,-342.780124,-342.77918,-342.819813,8
13303,C#CCC1CCC=C1,0.8005,79.23,-0.2379,0.0252,0.2631,0.153908,29.864,-310.650382,-310.642456,-310.641512,-310.682983,8
13304,C#CCC1COC=N1,1.798,67.19,-0.2498,0.0173,0.2671,0.119034,27.02,-362.639192,-362.631668,-362.630724,-362.671761,8
13305,C#CCC1OCC=C1,2.1115,72.46,-0.2339,0.0098,0.2437,0.129488,28.419,-346.569494,-346.561738,-346.560794,-346.602121,8
13306,N#CCC1CCC=C1,4.2023,74.02,-0.2524,0.0118,0.2643,0.143737,27.727,-326.759269,-326.751717,-326.750773,-326.791727,8
13307,N#CCC1COC=N1,4.9281,62.15,-0.2683,0.0026,0.2709,0.108842,24.888,-378.746973,-378.739827,-378.738883,-378.779384,8
13308,N#CCC1OCC=C1,5.5125,67.34,-0.2525,-0.0044,0.2481,0.119341,26.269,-362.678078,-362.670716,-362.669772,-362.710501,8
13309,C#CCC1CCCC1,0.76,80.03,-0.2573,0.0563,0.3136,0.177669,31.495,-311.857355,-311.848869,-311.847925,-311.891229,8
13310,C#CCC1CCCO1,2.1939,73.78,-0.2409,0.0571,0.298,0.15355,29.924,-347.779207,-347.770983,-347.770039,-347.812993,8
13311,C#CCC1CCOC1,1.539,72.89,-0.249,0.0491,0.2981,0.154031,29.704,-347.775476,-347.767305,-347.766361,-347.80901,8
13312,C#CCC1COCO1,1.3286,66.12,-0.2538,0.0502,0.304,0.129966,28.071,-383.700328,-383.692463,-383.691519,-383.733518,8
13313,C#CCC1OCCO1,1.6738,66.62,-0.2509,0.0545,0.3054,0.129736,28.194,-383.704648,-383.696666,-383.695722,-383.738439,8
13314,C1CCC(C1)CC#N,4.0935,75.0,-0.3137,0.0365,0.3502,0.167548,29.347,-327.96658,-327.958482,-327.957538,-328.000202,8
13315,N#CCC1CCCO1,5.3288,68.59,-0.2671,0.0345,0.3016,0.143647,27.678,-363.88757,-363.879753,-363.878809,-363.921573,8
13316,N#CCC1CCOC1,4.3445,67.87,-0.2653,0.0294,0.2947,0.144039,27.421,-363.884357,-363.876721,-363.875777,-363.917159,8
13317,N#CCC1COCO1,4.4508,61.25,-0.2745,0.0309,0.3053,0.119817,25.92,-399.808727,-399.801288,-399.800344,-399.841472,8
13318,C1COC(O1)CC#N,4.9396,61.7,-0.2719,0.0326,0.3045,0.119485,26.126,-399.812439,-399.804843,-399.803898,-399.846203,8
13319,C1CCN(C1)CC#N,4.4213,71.26,-0.2353,0.0224,0.2577,0.155972,28.373,-343.992694,-343.98487,-343.983926,-344.025665,8
13320,C1CC=C(C1)CC=O,2.5843,75.36,-0.2345,-0.0267,0.2078,0.153715,28.847,-347.833039,-347.824911,-347.823967,-347.867153,8
13321,C1C=C(CO1)CC=O,2.8419,68.43,-0.2367,-0.0347,0.2021,0.129403,27.292,-383.748521,-383.740536,-383.739592,-383.782619,8
13322,C1COC(=N1)CC=O,3.8264,62.99,-0.2514,-0.0226,0.2287,0.118567,26.251,-399.825597,-399.817796,-399.816852,-399.859527,8
13323,C1CC=C(C1)NC=O,3.0311,74.82,-0.2122,-0.0004,0.2118,0.143977,27.836,-363.909009,-363.901389,-363.900445,-363.941609,8
13324,C1C=C(CO1)NC=O,2.8706,65.97,-0.2218,-0.01,0.2118,0.119555,26.365,-399.824043,-399.816572,-399.815628,-399.856465,8
13325,O=CNC1=NCCN1,0.5971,65.4,-0.2141,-0.0129,0.2012,0.12192,25.821,-396.027483,-396.0204,-396.019456,-396.05906,8
13326,C1COC(=N1)NC=O,4.3468,61.34,-0.2419,-0.0097,0.2322,0.108597,25.179,-415.896829,-415.889449,-415.888505,-415.929692,8
13327,O=COC1=NCCC1,3.9943,64.05,-0.2687,-0.0238,0.2449,0.119379,25.999,-399.843646,-399.836108,-399.835164,-399.876635,8
13328,N=COC1CN=CO1,3.3451,60.36,-0.2714,0.0063,0.2777,0.108115,24.82,-415.867947,-415.860812,-415.859868,-415.900357,8
13329,O=CCC1CC=CC1,2.6667,73.3,-0.2437,-0.02,0.2237,0.153697,28.637,-347.827313,-347.819386,-347.818441,-347.860752,8
13330,O=CCC1CN=CO1,1.1066,62.01,-0.2532,-0.0311,0.2222,0.11888,25.863,-399.819369,-399.811821,-399.810877,-399.852785,8
13331,C1C=CCN1CC=O,2.9532,70.68,-0.2154,-0.0235,0.192,0.141452,27.912,-363.859907,-363.852065,-363.85112,-363.893034,8
13332,O=CNC1CC=CC1,3.6774,71.0,-0.2482,0.0152,0.2634,0.143605,27.74,-363.901718,-363.894115,-363.893171,-363.934893,8
13333,O=COC1CC=CC1,4.0733,67.5,-0.2541,0.0106,0.2647,0.130548,26.727,-383.774945,-383.767444,-383.7665,-383.808174,8
13334,O=COC1CN=CO1,3.2112,55.65,-0.278,-0.0112,0.2669,0.09582,23.854,-435.769694,-435.762732,-435.761788,-435.801962,8
13335,N=COC1CCC=C1,3.6174,73.48,-0.2498,0.0089,0.2587,0.142923,27.783,-363.871158,-363.86341,-363.862465,-363.904694,8
13336,N=COC1OCC=C1,3.3004,65.7,-0.2619,-0.0034,0.2585,0.119064,26.078,-399.797946,-399.790574,-399.789629,-399.830556,8
13337,O=CCC1CCC=C1,2.8973,74.31,-0.244,-0.0207,0.2232,0.153706,28.679,-347.827409,-347.81945,-347.818506,-347.860885,8
13338,O=CCC1COC=N1,3.0284,62.18,-0.2464,-0.0234,0.223,0.119044,25.832,-399.818026,-399.810438,-399.809494,-399.851586,8
13339,O=CCC1OCC=C1,3.8466,67.55,-0.2388,-0.0188,0.22,0.129523,27.21,-383.748174,-383.740397,-383.739453,-383.781572,8
13340,O=CNC1CCC=C1,3.7352,72.22,-0.2405,0.0115,0.2519,0.143786,27.801,-363.902526,-363.894877,-363.893932,-363.935518,8
13341,O=COC1CCC=C1,4.3064,68.59,-0.2608,-0.0023,0.2585,0.13074,26.757,-383.775062,-383.767503,-383.766559,-383.808283,8
13342,O=COC1OCC=C1,4.5909,61.1,-0.2658,-0.0103,0.2554,0.106812,25.105,-419.700837,-419.69365,-419.692706,-419.733267,8
13343,N=COC1CCCO1,2.9104,66.36,-0.2637,0.0244,0.2882,0.143383,27.498,-401.009791,-401.001972,-401.001028,-401.043338,8
13344,N=COC1CCOC1,3.1913,66.85,-0.2551,0.0174,0.2725,0.142827,27.626,-400.995963,-400.988039,-400.987095,-401.029988,8
13345,C1CCC(C1)CC=O,2.8247,75.31,-0.2466,-0.0177,0.2288,0.177499,30.293,-349.034938,-349.026412,-349.025468,-349.069676,8
13346,O=CCC1CCCO1,3.6656,68.71,-0.244,-0.0184,0.2256,0.153601,28.707,-384.958029,-384.949646,-384.948702,-384.993854,8
13347,O=CCC1CCOC1,3.0372,68.35,-0.2495,-0.0256,0.2238,0.153582,28.633,-384.952872,-384.944557,-384.943613,-384.987558,8
13348,O=CCC1COCO1,2.4204,61.57,-0.2518,-0.0252,0.2266,0.129827,26.97,-420.878894,-420.870913,-420.869968,-420.913276,8
13349,C1COC(O1)CC=O,3.7102,61.93,-0.251,-0.0216,0.2294,0.129513,27.064,-420.882252,-420.874234,-420.873289,-420.91654,8
13350,C1CCC(C1)NC=O,3.7131,72.88,-0.2468,0.0351,0.2818,0.167556,29.454,-365.109132,-365.100891,-365.099947,-365.143675,8
13351,O=CNC1CCOC1,2.6414,65.67,-0.247,0.0305,0.2775,0.143852,27.514,-401.027604,-401.019836,-401.018892,-401.06114,8
13352,C1CCC(C1)OC=O,4.0933,69.21,-0.2737,0.0124,0.2861,0.154664,28.242,-384.983098,-384.97516,-384.974216,-385.017209,8
13353,O=COC1CCCO1,4.2577,61.7,-0.2721,0.0065,0.2786,0.131053,26.561,-420.912314,-420.904649,-420.903705,-420.945846,8
13354,O=COC1CCOC1,3.2946,62.31,-0.2631,0.0038,0.267,0.130715,26.591,-420.89964,-420.891955,-420.891011,-420.93343,8
13355,CC#CC1=CCCC1,0.272,88.59,-0.2113,-0.0047,0.2067,0.154007,30.103,-310.672406,-310.66385,-310.662906,-310.707267,8
13356,CC#CC1=CCOC1,2.0639,81.31,-0.2202,-0.016,0.2042,0.129669,28.56,-346.588478,-346.580025,-346.57908,-346.623749,8
13357,CC#CC1=NCCO1,1.1069,75.32,-0.236,-0.0186,0.2174,0.118753,27.366,-362.655752,-362.647501,-362.646557,-362.691356,8
13358,CC#CC1CC=CC1,0.166,82.15,-0.2386,0.0262,0.2648,0.153856,30.02,-310.661044,-310.65258,-310.651636,-310.696057,8
13359,CC#CC1CN=CO1,2.1772,70.44,-0.2492,0.0192,0.2683,0.118868,27.196,-362.649753,-362.64167,-362.640726,-362.684799,8
13360,CC#CC1CCC=C1,0.1381,82.7,-0.2344,0.0245,0.2589,0.153886,30.033,-310.660167,-310.651679,-310.650735,-310.695101,8
13361,CC#CC1COC=N1,1.7162,70.2,-0.2501,0.0178,0.2678,0.118995,27.184,-362.647647,-362.639537,-362.638593,-362.682486,8
13362,CC#CC1OCC=C1,1.5758,75.36,-0.2394,0.0131,0.2525,0.129568,28.493,-346.576269,-346.567978,-346.567033,-346.611104,8
13363,CC#CC1CCCC1,0.0959,84.18,-0.2364,0.0654,0.3019,0.177704,31.641,-311.868619,-311.859524,-311.85858,-311.905064,8
13364,CC#CC1CCCO1,1.7284,75.79,-0.2415,0.0489,0.2904,0.153791,29.903,-347.787061,-347.778326,-347.777382,-347.822827,8
13365,CC#CC1CCOC1,1.6291,76.83,-0.2397,0.0566,0.2963,0.153939,29.91,-347.78715,-347.778331,-347.777387,-347.823644,8
13366,CC#CC1COCO1,1.8891,69.3,-0.2488,0.0339,0.2827,0.130101,28.164,-383.7089,-383.70053,-383.699586,-383.743951,8
13367,CC#CC1OCCO1,1.9363,68.21,-0.2484,0.0418,0.2901,0.12994,28.144,-383.708654,-383.700163,-383.699218,-383.74464,8
13368,CCN=C1CN=CN1,3.0793,73.38,-0.2256,-0.0052,0.2204,0.142773,28.975,-360.067288,-360.059133,-360.058189,-360.100736,8
13369,CCN=C1OCC=C1,2.9615,76.45,-0.2324,-0.0269,0.2055,0.142321,28.25,-363.88631,-363.878435,-363.877491,-363.921073,8
13370,CCN=C1CCCO1,2.8855,75.38,-0.2406,0.0317,0.2724,0.166158,29.975,-365.090107,-365.081764,-365.08082,-365.124296,8
13371,CCN=C1COCO1,1.3228,68.07,-0.2527,0.022,0.2747,0.142344,28.276,-401.008313,-401.000207,-400.999263,-401.042,8
13372,CCCC1=CCCC1,0.224,85.35,-0.2232,0.0356,0.2588,0.201198,32.619,-313.098183,-313.089323,-313.088379,-313.132213,8
13373,CCCC1=CCOC1,1.8537,78.38,-0.2241,0.0243,0.2483,0.176976,31.051,-349.015023,-349.00629,-349.005345,-349.049192,8
13374,CCCC1=NCCO1,1.0818,73.08,-0.2392,0.0338,0.273,0.165978,30.001,-365.09394,-365.085313,-365.084368,-365.128526,8
13375,CCOC1=NCCC1,0.8798,73.95,-0.2412,0.0402,0.2814,0.16646,29.895,-365.092821,-365.084513,-365.083569,-365.126176,8
13376,CCOC1=NCCN1,1.5521,70.18,-0.2124,0.0641,0.2765,0.155491,29.182,-381.143066,-381.134922,-381.133978,-381.176261,8
13377,COCC1=CCCC1,1.1095,78.56,-0.2242,0.0362,0.2604,0.177191,30.879,-349.010266,-349.001625,-349.00068,-349.044042,8
13378,COCC1=CCOC1,2.2094,71.54,-0.2261,0.0244,0.2504,0.15287,29.337,-384.926466,-384.917925,-384.916981,-384.960465,8
13379,COCC1=NCCO1,0.9589,66.93,-0.2434,0.0182,0.2616,0.142415,28.086,-400.999453,-400.991192,-400.990247,-401.033287,8
13380,C1CC=C(C1)CCO,1.3664,77.75,-0.2267,0.0317,0.2584,0.177803,31.355,-349.018235,-349.009577,-349.008633,-349.052144,8
13381,C1C=C(CO1)CCO,1.5954,70.88,-0.2269,0.0204,0.2473,0.153493,29.797,-384.934981,-384.926429,-384.925485,-384.969136,8
13382,C1COC(=N1)CCO,1.2233,65.68,-0.2416,0.0306,0.2722,0.142608,28.734,-401.014065,-401.005673,-401.004729,-401.048245,8
13383,CCCC1CC=CC1,0.1523,83.34,-0.2333,0.0315,0.2648,0.201066,32.447,-313.092791,-313.084102,-313.083158,-313.126483,8
13384,CCCC1CN=CO1,1.8693,71.77,-0.2453,0.0262,0.2715,0.166488,29.554,-365.087734,-365.079496,-365.078552,-365.121224,8
13385,CCOC1CC=CC1,0.8869,77.02,-0.2371,0.0277,0.2647,0.177026,30.901,-349.013268,-349.004802,-349.003858,-349.047023,8
13386,CCOC1CN=CO1,2.3203,65.45,-0.2565,0.0229,0.2794,0.14254,27.937,-401.014859,-401.006963,-401.006018,-401.04798,8
13387,COCC1CC=CC1,0.8889,76.62,-0.2331,0.0317,0.2648,0.177553,30.522,-349.006924,-348.998554,-348.997609,-349.040337,8
13388,COCC1CN=CO1,2.1748,64.89,-0.2482,0.0237,0.2719,0.142644,27.814,-400.998887,-400.990842,-400.989898,-401.032416,8
13389,OCCC1CC=CC1,1.3192,76.1,-0.2354,0.0295,0.2649,0.177715,31.159,-349.012732,-349.00428,-349.003335,-349.046174,8
13390,OCCC1CN=CO1,2.2886,64.58,-0.248,0.024,0.272,0.143008,28.32,-401.00741,-400.999362,-400.998418,-401.040793,8
13391,CCCC1CCC=C1,0.1431,84.42,-0.2336,0.0293,0.2628,0.201133,32.49,-313.092717,-313.083972,-313.083027,-313.126532,8
13392,CCCC1COC=N1,1.3759,72.25,-0.2465,0.0231,0.2696,0.166546,29.558,-365.085284,-365.077007,-365.076063,-365.118862,8
13393,CCCC1OCC=C1,1.3755,77.58,-0.2294,0.0187,0.2481,0.176952,30.941,-349.014953,-349.006448,-349.005504,-349.048603,8
13394,CCOC1CCC=C1,0.9043,78.08,-0.2411,0.0224,0.2635,0.177173,30.896,-349.013005,-349.004504,-349.00356,-349.04681,8
13395,CCOC1OCC=C1,0.808,70.59,-0.2512,0.0106,0.2618,0.153333,29.197,-384.942053,-384.933911,-384.932967,-384.975371,8
13396,COCC1CCC=C1,0.9959,77.84,-0.2344,0.0295,0.264,0.177497,30.628,-349.007053,-348.998595,-348.997651,-349.040576,8
13397,COCC1COC=N1,1.1952,64.9,-0.242,0.0197,0.2617,0.142929,27.758,-400.996156,-400.988121,-400.987177,-401.029771,8
13398,COCC1OCC=C1,1.1721,70.76,-0.2324,0.0175,0.2498,0.153279,29.136,-384.926783,-384.918527,-384.917583,-384.960245,8
13399,OCCC1CCC=C1,1.3171,77.05,-0.2362,0.0268,0.2631,0.177739,31.211,-349.012517,-349.003994,-349.00305,-349.046137,8
13400,OCCC1COC=N1,1.7098,64.72,-0.2498,0.018,0.2678,0.143231,28.296,-401.005453,-400.997408,-400.996464,-401.038873,8
13401,OCCC1OCC=C1,0.995,70.17,-0.2326,0.0169,0.2495,0.153498,29.71,-384.934958,-384.926641,-384.925697,-384.968487,8
13402,CCCC1CCCC1,0.0794,85.35,-0.2977,0.0832,0.3809,0.224911,34.064,-314.299918,-314.290574,-314.289629,-314.335839,8
13403,CCCC1CCCO1,1.4664,78.96,-0.2374,0.0872,0.3246,0.201001,32.46,-350.224637,-350.215667,-350.214723,-350.259248,8
13404,CCCC1CCOC1,1.7353,78.32,-0.2375,0.0823,0.3198,0.200971,32.426,-350.219236,-350.210139,-350.209195,-350.254258,8
13405,CCCC1COCO1,1.2906,71.25,-0.2516,0.0881,0.3397,0.177385,30.657,-386.146406,-386.137751,-386.136807,-386.18068,8
13406,CCCC1OCCO1,1.0283,71.97,-0.2524,0.0911,0.3435,0.177132,30.774,-386.150315,-386.141541,-386.140597,-386.184922,8
13407,CCOC1CCCC1,0.8984,78.74,-0.2425,0.0841,0.3267,0.201055,32.383,-350.220958,-350.212099,-350.211155,-350.255589,8
13408,CCOC1CCCO1,0.5775,71.63,-0.2575,0.0894,0.3469,0.177681,30.567,-386.153895,-386.14537,-386.144426,-386.188044,8
13409,CCOC1CCOC1,1.7659,71.85,-0.2421,0.0846,0.3267,0.177122,30.73,-386.139264,-386.130633,-386.129688,-386.173501,8
13410,COCC1CCCC1,0.8959,78.97,-0.2498,0.0858,0.3356,0.201259,32.21,-350.213891,-350.204926,-350.203982,-350.248842,8
13411,COCC1CCCO1,1.2517,71.79,-0.244,0.0838,0.3278,0.177496,30.572,-386.136409,-386.127808,-386.126863,-386.170437,8
13412,COCC1CCOC1,1.6772,71.68,-0.2479,0.0839,0.3318,0.177909,30.289,-386.133303,-386.124802,-386.123858,-386.167114,8
13413,COCC1COCO1,0.8372,64.61,-0.2567,0.0849,0.3416,0.15379,28.804,-422.059112,-422.050794,-422.049849,-422.092818,8
13414,COCC1OCCO1,1.4451,64.09,-0.249,0.0804,0.3294,0.153688,28.792,-422.059341,-422.050941,-422.049996,-422.093166,8
13415,C1CCC(C1)CCO,1.3794,78.06,-0.2609,0.0803,0.3412,0.201616,32.76,-350.21991,-350.210874,-350.20993,-350.254709,8
13416,OCCC1CCCO1,1.3663,71.42,-0.2493,0.0795,0.3288,0.177834,31.102,-386.144456,-386.135705,-386.13476,-386.179,8
13417,OCCC1CCOC1,1.3584,71.09,-0.2398,0.0756,0.3154,0.177566,31.15,-386.139147,-386.130259,-386.129315,-386.174101,8
13418,OCCC1COCO1,0.8498,64.06,-0.2546,0.0786,0.3332,0.15396,29.405,-422.066371,-422.057918,-422.056974,-422.100548,8
13419,C1COC(O1)CCO,2.1975,64.64,-0.254,0.0796,0.3336,0.153754,29.503,-422.06961,-422.061073,-422.060129,-422.103904,8
13420,CC#CC1C(C)C1C,0.2271,84.96,-0.2227,0.0568,0.2795,0.174815,34.837,-311.844639,-311.834626,-311.833682,-311.881319,8
13421,CC#CC1C(C)C1O,1.5562,77.72,-0.2342,0.0451,0.2793,0.151188,33.517,-347.769011,-347.759327,-347.758383,-347.804367,8
13422,CC#CC1C(C)N1C,1.6528,81.71,-0.2125,0.0435,0.256,0.162864,33.968,-327.876211,-327.866358,-327.865414,-327.912354,8
13423,CC#CC1C(O)C1O,2.0181,70.53,-0.2263,0.0413,0.2676,0.128238,31.497,-383.691571,-383.682641,-383.681696,-383.726052,8
13424,CC1C(C)C1CC#C,0.8191,80.63,-0.2536,0.059,0.3125,0.174985,34.703,-311.826973,-311.817517,-311.816572,-311.861125,8
13425,CC1C(C)C1CC#N,4.166,75.57,-0.2791,0.0396,0.3188,0.164831,32.548,-327.936291,-327.927234,-327.92629,-327.970262,8
13426,CC1C(C)N1CC#C,1.6725,77.55,-0.2197,0.0504,0.2701,0.162767,33.967,-327.858949,-327.849607,-327.848663,-327.892963,8
13427,CC1C(C)N1CC#N,4.7296,72.53,-0.2392,0.0297,0.2689,0.152587,31.829,-343.967029,-343.958091,-343.957147,-344.000879,8
13428,CC1C(CC#C)N1C,1.4723,77.44,-0.2171,0.0535,0.2707,0.162806,33.951,-327.858995,-327.84959,-327.848646,-327.893215,8
13429,CC1C(CC#N)N1C,4.4303,72.42,-0.2315,0.0334,0.2649,0.152527,31.856,-343.967308,-343.958266,-343.957322,-344.001506,8
13430,CC1C(O)C1CC#C,1.1813,73.38,-0.2523,0.051,0.3033,0.151796,32.977,-347.752981,-347.744078,-347.743134,-347.786392,8
13431,CC1C(O)C1CC#N,5.466,68.79,-0.2666,0.0442,0.3107,0.141195,31.205,-363.860645,-363.851879,-363.850934,-363.894469,8
13432,OC1C(O)C1CC#C,1.8464,65.73,-0.2424,0.0439,0.2863,0.128823,30.913,-383.678588,-383.670428,-383.669484,-383.711018,8
13433,OC1C(O)C1CC#N,6.0849,61.63,-0.2568,0.0319,0.2887,0.11797,29.409,-399.782156,-399.773973,-399.773029,-399.815615,8
13434,CC1C(C)C1CC=O,2.7002,75.72,-0.2429,-0.0173,0.2257,0.174813,33.5,-349.005448,-348.995963,-348.995018,-349.040529,8
13435,CC1C(C)C1NC=O,3.5846,72.49,-0.2432,0.0281,0.2713,0.164575,32.635,-365.079216,-365.070061,-365.069117,-365.113206,8
13436,CC1C(C)C1OC=O,3.8406,69.3,-0.271,0.0034,0.2744,0.151612,31.609,-384.951074,-384.941978,-384.941034,-384.985395,8
13437,CC1C(C)N1CC=O,3.1025,72.7,-0.2294,-0.0204,0.2091,0.162561,32.851,-365.040292,-365.030927,-365.029983,-365.075094,8
13438,CC1C(CC=O)N1C,2.5796,72.49,-0.2226,-0.0234,0.1993,0.162727,32.737,-365.037357,-365.027974,-365.02703,-365.072229,8
13439,CC1C(O)C1CC=O,4.0207,68.83,-0.2405,-0.0146,0.2259,0.15108,32.218,-384.929392,-384.920194,-384.91925,-384.96428,8
13440,CC1C(O)C1NC=O,3.671,66.89,-0.232,0.0328,0.2648,0.141219,31.118,-401.002699,-400.993945,-400.993001,-401.036623,8
13441,CC1C(O)C1OC=N,3.0952,67.24,-0.2422,0.0109,0.2531,0.140116,31.259,-400.969129,-400.960109,-400.959164,-401.004078,8
13442,CC1C(O)C1OC=O,3.2898,61.84,-0.2585,-0.0072,0.2513,0.128049,30.253,-420.872861,-420.864168,-420.863223,-420.906504,8
13443,OC1C(O)C1CC=O,4.7096,61.64,-0.2383,-0.0133,0.225,0.128195,30.377,-420.852638,-420.844091,-420.843147,-420.886474,8
13444,OC1C(O)C1NC=O,2.7894,57.78,-0.2433,0.0048,0.2481,0.11905,28.124,-436.932799,-436.925216,-436.924272,-436.96481,8
13445,OC1C(O)C1OC=N,2.9624,58.36,-0.2368,-0.0016,0.2352,0.118404,27.958,-436.898992,-436.891432,-436.890488,-436.931202,8
13446,OC1C(O)C1OC=O,3.4742,54.52,-0.2602,-0.0006,0.2596,0.105336,28.034,-456.796506,-456.788721,-456.787777,-456.828865,8
13447,CC1C(C)C1CCO,1.3331,78.56,-0.2591,0.078,0.3371,0.198869,36.006,-350.191273,-350.181242,-350.180297,-350.226299,8
13448,CC1C(C)N1CCO,3.214,75.81,-0.2275,0.0763,0.3038,0.187485,34.529,-366.231676,-366.22217,-366.221226,-366.266187,8
13449,CC1C(CCO)N1C,0.6038,75.42,-0.213,0.0769,0.2899,0.186992,35.136,-366.223587,-366.213739,-366.212794,-366.258363,8
13450,CC1C(O)C1CCO,3.274,71.45,-0.2358,0.0608,0.2966,0.176284,33.774,-386.122679,-386.113521,-386.112577,-386.156288,8
13451,CCCC1C(C)C1C,0.0594,85.77,-0.2559,0.0803,0.3362,0.22227,37.283,-314.270934,-314.260681,-314.259737,-314.306142,8
13452,CCCC1C(C)C1O,1.304,78.71,-0.2433,0.0605,0.3038,0.198709,35.939,-350.195553,-350.18561,-350.184666,-350.230545,8
13453,CCCC1C(C)N1C,1.3558,82.48,-0.2097,0.0776,0.2873,0.210321,36.446,-330.303491,-330.293353,-330.292409,-330.338718,8
13454,CCCC1C(O)C1O,2.4129,71.13,-0.2332,0.045,0.2782,0.175482,34.272,-386.119219,-386.109839,-386.108894,-386.153508,8
13455,CCCN1C(C)C1C,1.2245,82.8,-0.2103,0.0788,0.2891,0.210123,36.57,-330.306524,-330.296372,-330.295428,-330.341741,8
13456,CCOC1C(C)C1C,0.9259,79.23,-0.2321,0.0806,0.3127,0.198236,35.628,-350.191333,-350.181404,-350.18046,-350.226122,8
13457,CCOC1C(C)C1O,1.8956,72.05,-0.2258,0.0682,0.2941,0.174855,34.067,-386.113758,-386.104184,-386.10324,-386.148511,8
13458,CCOC1C(O)C1O,1.6028,64.41,-0.2288,0.0604,0.2891,0.152046,32.028,-422.038155,-422.029364,-422.02842,-422.071779,8
13459,COCC1C(C)C1C,0.94,79.43,-0.2469,0.0801,0.327,0.198524,35.454,-350.183655,-350.173663,-350.172718,-350.218775,8
13460,COCC1C(C)C1O,1.7685,72.44,-0.2433,0.0706,0.3139,0.174967,34.094,-386.107272,-386.097618,-386.096674,-386.142068,8
13461,COCC1C(C)N1C,2.2473,76.29,-0.2142,0.0768,0.2909,0.186532,34.643,-366.215538,-366.205676,-366.204732,-366.250487,8
13462,COCC1C(O)C1O,2.3748,65.16,-0.2341,0.0505,0.2846,0.151811,32.318,-422.029071,-422.019987,-422.019042,-422.063317,8
13463,OCCC1C(O)C1O,2.0643,63.71,-0.2394,0.0538,0.2932,0.152293,32.946,-422.040679,-422.031543,-422.030599,-422.074944,8
13464,CC(=N)N1CCC1=O,3.2045,68.99,-0.2552,-0.0174,0.2379,0.130628,28.4,-379.959143,-379.951191,-379.950246,-379.991848,8
13465,CC(=O)C1CNC1=O,2.5927,62.82,-0.25,-0.0224,0.2277,0.117809,28.257,-399.843005,-399.834959,-399.834015,-399.875995,8
13466,CC(=O)C1COC1=N,1.9765,62.9,-0.258,-0.0273,0.2307,0.117767,27.737,-399.817439,-399.809606,-399.808662,-399.850237,8
13467,CC(=O)C1COC1=O,3.1469,58.3,-0.2661,-0.0375,0.2286,0.105766,26.695,-419.721632,-419.713951,-419.713007,-419.754372,8
13468,CC(=O)C1OCC1=O,1.9295,59.7,-0.2528,-0.0528,0.2,0.10398,27.464,-419.684596,-419.676622,-419.675678,-419.717746,8
13469,CC(=O)N1CCC1=N,3.4306,69.11,-0.2491,-0.0143,0.2348,0.130379,28.607,-379.958123,-379.95004,-379.949096,-379.991095,8
13470,CC(=O)N1CCC1=O,2.0093,64.06,-0.2586,-0.0298,0.2288,0.118015,27.702,-399.861527,-399.853499,-399.852554,-399.894823,8
13471,C1CN(C1=O)C(=N)N,0.5572,65.4,-0.2354,-0.0047,0.2306,0.12033,27.959,-396.02195,-396.014377,-396.013433,-396.053913,8
13472,NC(=O)C1CCC1=O,1.7488,62.48,-0.2464,-0.0371,0.2093,0.11848,28.161,-399.846588,-399.838893,-399.837948,-399.879192,8
13473,NC(=O)C1CNC1=O,1.7759,58.54,-0.2499,0.0095,0.2594,0.108207,27.25,-415.916086,-415.908553,-415.907609,-415.948384,8
13474,NC(=O)C1COC1=N,1.3345,58.96,-0.256,0.0042,0.2602,0.108148,26.797,-415.891675,-415.884326,-415.883382,-415.923809,8
13475,NC(=O)C1COC1=O,1.504,54.21,-0.2652,-0.0112,0.2539,0.096038,25.865,-435.794595,-435.78735,-435.786406,-435.826747,8
13476,NC(=O)C1NCC1=O,2.5921,59.19,-0.2395,-0.0421,0.1974,0.106988,27.569,-415.878246,-415.870655,-415.869711,-415.91061,8
13477,NC(=O)C1OCC1=O,2.5941,55.73,-0.254,-0.0509,0.2031,0.094136,26.732,-435.75509,-435.747549,-435.746605,-435.787629,8
13478,NC(=O)N1CCC1=N,1.4876,64.93,-0.2506,-0.0041,0.2466,0.120231,27.88,-396.018333,-396.010681,-396.009737,-396.050673,8
13479,C1CN(C1=O)C(=O)N,1.6357,59.98,-0.2629,-0.0131,0.2498,0.107847,27.173,-415.930716,-415.922996,-415.922051,-415.963409,8
13480,[O-]C(=O)C1CNC1=[NH2+],1.1953,59.04,-0.1935,0.0466,0.2401,0.105272,29.582,-415.883555,-415.874435,-415.873491,-415.919851,8
13481,CC(C)C1CCC1=O,2.5805,75.68,-0.2366,-0.0175,0.2191,0.175457,32.783,-349.025714,-349.016848,-349.015904,-349.0592,8
13482,CC(C)C1CNC1=O,3.4605,72.23,-0.2445,0.0362,0.2807,0.164996,31.96,-365.095793,-365.087037,-365.086093,-365.129074,8
13483,CC(C)C1COC1=N,2.4242,72.58,-0.2616,0.028,0.2896,0.165054,31.425,-365.07177,-365.063243,-365.062299,-365.104781,8
13484,CC(C)C1COC1=O,3.9538,67.56,-0.2703,0.0103,0.2806,0.153056,30.397,-384.976592,-384.968209,-384.967264,-385.009564,8
13485,CC(C)C1NCC1=O,2.4038,72.44,-0.2418,-0.0245,0.2172,0.164264,31.985,-365.064134,-365.055448,-365.054504,-365.097339,8
13486,CC(C)C1OCC1=O,0.9827,68.78,-0.2556,-0.0319,0.2237,0.151583,31.085,-384.944551,-384.935956,-384.935012,-384.977755,8
13487,CC(C)N1CCC1=O,3.504,72.93,-0.2373,0.038,0.2753,0.164926,31.523,-365.095266,-365.086482,-365.085538,-365.12968,8
13488,CC(O)C1CCC1=O,2.2439,67.96,-0.244,-0.024,0.22,0.152436,31.171,-384.952759,-384.944361,-384.943417,-384.985718,8
13489,CC(O)C1CNC1=O,2.4789,64.52,-0.2509,0.0262,0.2771,0.142106,30.257,-401.023092,-401.014861,-401.013917,-401.055796,8
13490,CC(O)C1COC1=N,1.6882,64.99,-0.2675,0.0206,0.2881,0.141994,29.843,-400.99931,-400.991215,-400.99027,-401.031936,8
13491,CC(O)C1COC1=O,3.2256,60.08,-0.2754,0.0042,0.2796,0.129938,28.872,-420.90327,-420.895312,-420.894368,-420.935805,8
13492,CC(O)C1NCC1=O,2.6625,64.59,-0.2402,-0.0306,0.2097,0.140636,30.697,-400.987335,-400.9789,-400.977956,-401.020532,8
13493,CC(O)C1OCC1=O,1.5308,61.01,-0.2577,-0.0391,0.2186,0.128295,29.599,-420.868197,-420.859976,-420.859032,-420.901221,8
13494,CN(C)C1CNC1=O,2.8654,68.79,-0.204,0.0319,0.2358,0.15364,30.932,-381.122159,-381.113555,-381.112611,-381.155354,8
13495,CN(C)C1COC1=N,1.8104,69.08,-0.217,0.0223,0.2394,0.15367,30.405,-381.098293,-381.089897,-381.088953,-381.131294,8
13496,CN(C)C1COC1=O,3.4165,64.24,-0.2214,0.005,0.2264,0.141648,29.406,-401.002689,-400.994436,-400.993492,-401.035632,8
13497,CC(C)C1CCC1C,0.062,84.91,-0.2777,0.0785,0.3562,0.222938,36.225,-314.27398,-314.264494,-314.263549,-314.307511,8
13498,CC(C)C1CCC1O,1.3809,78.22,-0.2543,0.0718,0.3261,0.199288,35.041,-350.200411,-350.191102,-350.190158,-350.233973,8
13499,CC(C)C1COC1C,1.7994,77.55,-0.2394,0.074,0.3134,0.199071,34.554,-350.197491,-350.188124,-350.18718,-350.231473,8
13500,CC(C)C1OCC1C,1.6707,78.04,-0.2395,0.0785,0.318,0.199096,34.547,-350.198553,-350.189172,-350.188228,-350.232458,8
13501,CC(C)C1OCC1O,2.4233,71.24,-0.2438,0.0595,0.3033,0.175412,33.414,-386.123505,-386.1143,-386.113356,-386.157407,8
13502,CC(O)C1CCC1C,1.4101,77.81,-0.2543,0.07,0.3243,0.199509,34.998,-350.200489,-350.191227,-350.190282,-350.23397,8
13503,CC(O)C1CCC1O,2.2083,71.19,-0.2484,0.0688,0.3172,0.175715,33.888,-386.12433,-386.115247,-386.114303,-386.157737,8
13504,CC(O)C1COC1C,2.26,70.68,-0.241,0.0652,0.3061,0.175479,33.366,-386.124,-386.114827,-386.113883,-386.158104,8
13505,CC(O)C1OCC1C,1.0964,70.82,-0.2399,0.0669,0.3068,0.175652,33.314,-386.124309,-386.115159,-386.114215,-386.158294,8
13506,CC(O)C1OCC1O,3.5128,63.85,-0.2398,0.0453,0.285,0.152502,31.706,-422.051464,-422.042785,-422.041841,-422.084657,8
13507,CC(=O)C1CCC1O,3.3254,67.97,-0.2475,-0.0247,0.2228,0.153033,30.508,-384.953104,-384.944861,-384.943917,-384.986052,8
13508,CC(=O)C1NCC1O,3.0497,64.76,-0.2319,-0.0117,0.2203,0.140854,30.353,-400.985589,-400.977092,-400.976148,-401.019408,8
13509,CC(=O)C1OCC1O,2.2103,60.82,-0.2452,-0.0394,0.2059,0.129018,28.856,-420.868842,-420.86079,-420.859846,-420.901893,8
13510,CC1CCC1C(C)=O,2.5998,75.04,-0.2379,-0.0108,0.2271,0.175666,32.566,-349.022477,-349.013485,-349.012541,-349.056533,8
13511,CC1CCC1C(N)=O,3.4196,71.43,-0.2411,0.0289,0.2701,0.165339,32.272,-365.094499,-365.085535,-365.084591,-365.128666,8
13512,CC1CCN1C(C)=O,3.6559,73.3,-0.232,0.0326,0.2645,0.16443,31.691,-365.092339,-365.083314,-365.08237,-365.126536,8
13513,CC1CCN1C(N)=O,3.5004,69.3,-0.2334,0.0548,0.2882,0.154542,30.925,-381.155192,-381.146768,-381.145824,-381.188138,8
13514,CC1C[NH2+]C1C([O-])=O,5.0543,63.63,-0.2465,0.0156,0.2621,0.143321,28.513,-401.01931,-401.011556,-401.010612,-401.051735,8
13515,CC1COC1C(C)=O,3.5664,67.67,-0.2344,-0.0197,0.2147,0.151701,30.888,-384.939611,-384.930808,-384.929863,-384.973721,8
13516,CC1COC1C(N)=O,2.6686,63.71,-0.2349,0.0274,0.2624,0.142037,30.15,-401.019483,-401.011134,-401.01019,-401.052783,8
13517,CC1[NH2+]CC1C([O-])=O,5.4656,64.35,-0.2553,0.0175,0.2728,0.143549,28.369,-401.016892,-401.009349,-401.008405,-401.048682,8
13518,CC1OCC1C(C)=O,3.2615,67.88,-0.2469,-0.0225,0.2244,0.151817,30.832,-384.944754,-384.935994,-384.93505,-384.978951,8
13519,CC1OCC1C(N)=O,4.4321,64.35,-0.244,0.0172,0.2612,0.141588,30.508,-401.017118,-401.008449,-401.007505,-401.051102,8
13520,CN1CCC1C(C)=O,2.7354,72.48,-0.2172,-0.0096,0.2076,0.163701,31.687,-365.05803,-365.049183,-365.048239,-365.092229,8
13521,CN1CCC1C(N)=O,3.5624,68.99,-0.2238,0.0333,0.2571,0.154172,30.906,-381.134961,-381.126504,-381.12556,-381.168063,8
13522,C[NH+]1CCC1C([O-])=O,5.0314,64.97,-0.2446,0.0136,0.2582,0.142662,28.534,-401.014906,-401.007056,-401.006112,-401.047391,8
13523,NC(=O)C1CCC1O,4.3087,64.51,-0.2467,0.0165,0.2632,0.14286,30.066,-401.026133,-401.018039,-401.017095,-401.059013,8
13524,NC(=O)C1NCC1O,2.6611,61.15,-0.2297,0.0278,0.2575,0.131915,28.968,-417.057765,-417.050032,-417.049088,-417.090083,8
13525,NC(=O)C1OCC1O,5.7577,57.67,-0.2353,0.0251,0.2604,0.118462,28.676,-436.933805,-436.92585,-436.924906,-436.96682,8
13526,[NH3+]C1CCC1C([O-])=O,5.8298,63.95,-0.2496,0.0231,0.2727,0.143589,28.773,-401.02319,-401.01548,-401.014535,-401.0557,8
13527,NC1C[NH2+]C1C([O-])=O,4.3459,60.25,-0.2446,0.0118,0.2564,0.132535,28.007,-417.065068,-417.05745,-417.056506,-417.097471,8
13528,[NH3+]C1COC1C([O-])=O,6.6065,57.13,-0.2476,0.0135,0.2612,0.119503,27.244,-436.936199,-436.928681,-436.927737,-436.968667,8
13529,OC1C[NH2+]C1C([O-])=O,4.7926,56.59,-0.2519,0.0088,0.2606,0.119698,27.06,-436.945241,-436.937833,-436.936889,-436.977629,8
13530,CC(C#C)C1CC1C,0.6065,80.72,-0.2555,0.0562,0.3117,0.174845,34.73,-311.829111,-311.819752,-311.818808,-311.863025,8
13531,CC(C#C)C1CC1O,1.2618,73.45,-0.2562,0.0496,0.3059,0.15158,33.137,-347.753542,-347.74467,-347.743726,-347.78691,8
13532,CC(C#C)C1CN1C,1.3126,77.56,-0.2254,0.05,0.2754,0.163085,33.71,-327.859954,-327.850783,-327.849838,-327.893575,8
13533,CC(C#C)C1OC1C,1.2375,73.66,-0.259,0.0481,0.3072,0.150813,33.095,-347.756832,-347.747691,-347.746747,-347.790797,8
13534,CC(C#C)N1CC1C,1.3203,77.75,-0.2278,0.0492,0.277,0.162772,33.865,-327.862681,-327.853525,-327.852581,-327.896177,8
13535,CC(C#N)C1CC1C,3.9419,75.58,-0.2858,0.0374,0.3231,0.164694,32.598,-327.938456,-327.929472,-327.928527,-327.972204,8
13536,CC(C#N)C1CC1O,5.2644,68.7,-0.2721,0.0441,0.3161,0.1412,31.253,-363.860652,-363.852045,-363.851101,-363.893948,8
13537,CC(C#N)C1CN1C,4.1354,72.44,-0.2397,0.0305,0.2702,0.152856,31.616,-343.968194,-343.959381,-343.958437,-344.001677,8
13538,CC(C#N)C1NC1C,3.5701,72.27,-0.2637,0.0371,0.3008,0.153366,31.761,-343.982458,-343.973586,-343.972642,-344.016285,8
13539,CC(C#N)C1OC1C,2.4029,68.67,-0.2809,0.0278,0.3087,0.14049,31.059,-363.864689,-363.855883,-363.854939,-363.898553,8
13540,CC(C#N)N1CC1C,4.1913,72.65,-0.2467,0.0301,0.2768,0.152546,31.786,-343.970808,-343.962001,-343.961057,-344.004209,8
13541,CC1CC1C(N)C#N,2.5569,71.89,-0.2669,0.025,0.2919,0.15409,31.968,-343.978519,-343.969748,-343.968804,-344.011928,8
13542,CC1CC1C(O)C#C,1.3592,74.22,-0.2613,0.0334,0.2947,0.151274,33.504,-347.750664,-347.741487,-347.740543,-347.784525,8
13543,CC1CC1C(O)C#N,3.822,69.07,-0.2907,0.0135,0.3042,0.140995,31.429,-363.857735,-363.848934,-363.84799,-363.891429,8
13544,CC1NC1C(N)C#N,5.4645,69.1,-0.2601,0.0223,0.2825,0.14236,31.379,-360.02066,-360.011879,-360.010935,-360.054291,8
13545,CC1NC1C(O)C#C,2.2794,70.9,-0.2477,0.0299,0.2776,0.139848,32.704,-363.793246,-363.784135,-363.78319,-363.827356,8
13546,CC1NC1C(O)C#N,4.3352,65.76,-0.2675,0.0094,0.2769,0.129566,30.631,-379.899757,-379.891049,-379.890105,-379.933586,8
13547,CC1OC1C(N)C#N,4.5009,65.02,-0.2665,0.0194,0.2859,0.129668,30.489,-379.899487,-379.890839,-379.889895,-379.93331,8
13548,CC1OC1C(O)C#C,1.3062,67.22,-0.2607,0.0221,0.2829,0.127067,31.938,-383.675298,-383.666313,-383.665369,-383.709275,8
13549,CC1OC1C(O)C#N,4.2141,62.1,-0.2829,0.0002,0.2831,0.116715,29.895,-399.780274,-399.77167,-399.770726,-399.814102,8
13550,CN1CC1C(N)C#N,2.4662,69.9,-0.2407,0.0222,0.2629,0.142186,31.066,-360.010283,-360.001634,-360.00069,-360.043535,8
13551,CN1CC1C(O)C#C,1.1509,71.35,-0.2295,0.0268,0.2562,0.139577,32.43,-363.781616,-363.772694,-363.77175,-363.815043,8
13552,CN1CC1C(O)C#N,2.8073,66.31,-0.2475,0.0062,0.2537,0.129248,30.377,-379.887539,-379.878992,-379.878048,-379.920781,8
13553,NC(C#N)C1CC1O,1.37,65.35,-0.2406,0.0141,0.2548,0.131318,29.782,-379.903646,-379.895654,-379.89471,-379.936181,8
13554,OC(C#C)C1CC1O,2.6798,66.57,-0.233,0.0177,0.2507,0.128566,31.328,-383.674691,-383.666385,-383.665441,-383.707385,8
13555,OC(C#N)C1CC1O,1.6265,61.59,-0.2512,-0.0041,0.2471,0.118102,29.402,-399.779557,-399.77157,-399.770626,-399.812141,8
13556,CC(C=O)C1CC1C,2.6093,75.79,-0.2414,-0.017,0.2244,0.174759,33.589,-349.007595,-348.99818,-348.997236,-349.042274,8
13557,CC(C=O)C1CC1O,3.0385,68.1,-0.2457,-0.0408,0.2049,0.151914,31.459,-384.935365,-384.926772,-384.925828,-384.968536,8
13558,CC(C=O)C1CN1C,2.5356,72.55,-0.2306,-0.0239,0.2067,0.162918,32.625,-365.038145,-365.028891,-365.027946,-365.07264,8
13559,CC(C=O)C1NC1C,2.9533,72.44,-0.2463,-0.0212,0.2251,0.163415,32.736,-365.05055,-365.041247,-365.040303,-365.085475,8
13560,CC(C=O)C1OC1C,1.2857,68.83,-0.25,-0.0291,0.221,0.150585,32.027,-384.933444,-384.924221,-384.923276,-384.968389,8
13561,CC(C=O)N1CC1C,2.5597,72.63,-0.238,-0.0219,0.2161,0.162703,32.767,-365.042988,-365.033753,-365.032809,-365.077401,8
13562,CC1CC1C(O)C=O,2.4069,69.38,-0.2626,-0.0348,0.2278,0.151747,31.65,-384.936214,-384.927456,-384.926511,-384.969896,8
13563,CC1CC1N(C)C=O,3.8401,73.07,-0.2362,0.0284,0.2646,0.164831,32.006,-365.074864,-365.066005,-365.065061,-365.108322,8
13564,CC1NC1C(O)C=O,2.4262,65.96,-0.2534,-0.0353,0.2181,0.140526,30.759,-400.979566,-400.970971,-400.970026,-401.013197,8
13565,CC1OC1C(O)C=O,1.7956,62.22,-0.2715,-0.0424,0.2291,0.127628,30.039,-420.861627,-420.853111,-420.852167,-420.895255,8
13566,CN(C=O)C1CC1O,4.7265,66.17,-0.234,0.0309,0.2649,0.141097,30.826,-400.995181,-400.986559,-400.985615,-401.02843,8
13567,CN1CC1C(O)C=O,2.4605,66.83,-0.2372,-0.0418,0.1954,0.139946,30.623,-400.966366,-400.957817,-400.956873,-400.999813,8
13568,OC(C=O)C1CC1O,2.5365,61.74,-0.2361,-0.0455,0.1907,0.128922,29.584,-420.860838,-420.852879,-420.851935,-420.893433,8
13569,CC1CC1C(=O)C#C,2.7124,74.29,-0.2596,-0.0564,0.2032,0.128444,30.486,-346.576212,-346.56785,-346.566906,-346.609207,8
13570,CC1CC1C(=O)C#N,4.3481,68.83,-0.2893,-0.0836,0.2057,0.117836,28.697,-362.677467,-362.66939,-362.668446,-362.710342,8
13571,CC1CN1C(=N)C#N,3.1791,69.13,-0.2612,-0.0537,0.2075,0.118744,28.421,-358.830448,-358.822497,-358.821553,-358.863014,8
13572,CC1CN1C(=O)C#C,3.4754,70.06,-0.256,-0.039,0.217,0.116767,29.521,-362.624385,-362.616126,-362.615181,-362.65722,8
13573,CC1CN1C(=O)C#N,4.9814,64.9,-0.2826,-0.064,0.2186,0.106211,27.725,-378.72604,-378.718063,-378.717119,-378.758776,8
13574,CC1NC1C(=O)C#C,3.9644,70.68,-0.2559,-0.0616,0.1942,0.116874,29.688,-362.612324,-362.604061,-362.603116,-362.645359,8
13575,CC1NC1C(=O)C#N,4.515,65.31,-0.2795,-0.0898,0.1897,0.106217,27.918,-378.712966,-378.704987,-378.704043,-378.745868,8
13576,CC1OC1C(=O)C#C,3.6176,66.59,-0.269,-0.0716,0.1974,0.103977,28.924,-382.494244,-382.486064,-382.485119,-382.527234,8
13577,CC1OC1C(=O)C#N,3.4358,61.3,-0.2982,-0.1008,0.1974,0.093264,27.198,-398.59329,-398.585384,-398.58444,-398.626148,8
13578,CN1CC1C(=O)C#C,1.7163,72.06,-0.2366,-0.0681,0.1685,0.116554,29.527,-362.603532,-362.595311,-362.594366,-362.636419,8
13579,CN1CC1C(=O)C#N,3.4325,66.77,-0.2585,-0.0961,0.1624,0.105915,27.753,-378.703423,-378.695495,-378.694551,-378.736153,8
13580,OC1CC1C(=O)C#C,3.2323,68.24,-0.2497,-0.0668,0.1829,0.105099,28.606,-382.502354,-382.494651,-382.493707,-382.534504,8
13581,OC1CC1C(=O)C#N,3.8759,62.83,-0.2717,-0.0921,0.1796,0.09439,26.971,-398.602155,-398.594703,-398.593759,-398.634178,8
13582,CC1CC1C(=O)C=O,1.7448,67.57,-0.2472,-0.091,0.1563,0.12857,29.405,-383.753331,-383.745056,-383.744111,-383.786469,8
13583,CC1CN1C(=N)C=O,3.3842,68.65,-0.247,-0.0728,0.1742,0.129371,29.179,-379.903512,-379.89533,-379.894386,-379.936362,8
13584,CC1CN1C(=O)C=O,2.5134,63.97,-0.2485,-0.0785,0.17,0.116814,28.547,-399.801724,-399.793486,-399.792542,-399.834805,8
13585,CC1NC1C(=O)C=O,2.2101,64.17,-0.247,-0.0966,0.1505,0.117028,28.615,-399.788979,-399.780802,-399.779858,-399.82215,8
13586,CC1OC1C(=O)C=O,1.8241,60.09,-0.2563,-0.106,0.1503,0.104027,27.936,-419.66948,-419.661358,-419.660413,-419.702686,8
13587,CN1CC1C(=O)C=O,1.1789,65.48,-0.2384,-0.1005,0.1379,0.116669,28.474,-399.779495,-399.77136,-399.770416,-399.812522,8
13588,OC1CC1C(=O)C=O,1.5595,61.35,-0.2537,-0.0993,0.1544,0.10515,27.643,-419.678947,-419.671292,-419.670348,-419.711304,8
13589,CC1CC1C(=O)CO,3.339,69.98,-0.2632,-0.0243,0.2389,0.152353,31.504,-384.950577,-384.941941,-384.940996,-384.983973,8
13590,CC1CN1C(=O)CO,4.1079,66.25,-0.2573,0.0006,0.2579,0.140697,30.605,-400.998531,-400.989928,-400.988983,-401.031991,8
13591,CC1NC1C(=O)CO,4.0655,66.64,-0.2588,-0.0314,0.2274,0.140815,30.698,-400.986182,-400.977665,-400.976721,-401.019562,8
13592,CC1OC1C(=O)CO,3.0401,62.82,-0.2708,-0.0438,0.227,0.127824,30.042,-420.867611,-420.859133,-420.858189,-420.901005,8
13593,CCC(=O)C1CC1C,2.4795,76.71,-0.239,-0.0078,0.2312,0.175359,33.411,-349.026414,-349.01717,-349.016226,-349.060684,8
13594,CCC(=O)C1CC1O,3.1413,69.83,-0.2407,-0.0202,0.2205,0.152152,31.45,-384.953105,-384.944535,-384.943591,-384.986591,8
13595,CCC(=O)C1CN1C,1.5632,73.95,-0.2263,-0.0219,0.2044,0.163556,32.439,-365.054161,-365.045075,-365.04413,-365.088267,8
13596,CCC(=O)C1NC1C,3.7087,73.32,-0.2375,-0.014,0.2235,0.163875,32.593,-365.062414,-365.0533,-365.052356,-365.096632,8
13597,CCC(=O)C1OC1C,3.2974,69.38,-0.2481,-0.026,0.2221,0.150918,31.892,-384.944946,-384.935885,-384.934941,-384.979193,8
13598,CCC(=O)N1CC1C,3.0974,73.28,-0.2407,0.0159,0.2566,0.163654,32.483,-365.075094,-365.065881,-365.064937,-365.109748,8
13599,CN1CC1C(=O)CO,2.0605,67.37,-0.2416,-0.0385,0.203,0.140492,30.57,-400.977551,-400.969059,-400.968114,-401.01081,8
13600,CNC(=O)C1CC1C,3.2941,74.45,-0.2425,0.0328,0.2753,0.16501,32.716,-365.091907,-365.082754,-365.08181,-365.125993,8
13601,CNC(=O)C1CC1O,4.4249,67.45,-0.2334,0.0207,0.2541,0.141923,30.602,-401.019408,-401.010965,-401.010021,-401.05273,8
13602,CNC(=O)C1CN1C,2.7604,71.53,-0.2224,0.018,0.2404,0.153235,31.723,-381.120715,-381.11171,-381.110766,-381.154715,8
13603,CNC(=O)C1NC1C,4.5398,71.17,-0.2391,0.0253,0.2644,0.15345,31.947,-381.127914,-381.118846,-381.117902,-381.162128,8
13604,CNC(=O)C1OC1C,2.5215,65.85,-0.2462,0.0192,0.2654,0.140985,30.903,-401.016213,-401.00737,-401.006426,-401.050018,8
13605,CNC(=O)N1CC1C,3.3255,70.34,-0.2412,0.0502,0.2914,0.153136,31.779,-381.135158,-381.126102,-381.125158,-381.169196,8
13606,COC(=O)C1CC1C,1.4741,69.99,-0.2654,0.0144,0.2798,0.152756,31.214,-384.969525,-384.960725,-384.95978,-385.003212,8
13607,COC(=O)C1CC1O,2.5381,62.96,-0.2446,0.0026,0.2472,0.129528,29.334,-420.895193,-420.887047,-420.886102,-420.928081,8
13608,COC(=O)C1CN1C,1.1526,67.15,-0.2327,-0.0006,0.2321,0.140912,30.266,-400.997275,-400.988617,-400.987672,-401.030854,8
13609,COC(=O)C1NC1C,1.5613,66.13,-0.253,0.0075,0.2604,0.141256,30.437,-401.00513,-400.996426,-400.995482,-401.038821,8
13610,COC(=O)C1OC1C,2.7463,62.72,-0.2716,-0.0062,0.2654,0.128309,29.72,-420.888176,-420.879542,-420.878598,-420.921907,8
13611,COC(=O)N1CC1C,2.2779,66.25,-0.2533,0.0371,0.2904,0.14081,30.336,-401.01219,-401.003414,-401.00247,-401.045976,8
13612,OCC(=O)C1CC1O,3.0678,63.17,-0.2537,-0.0353,0.2184,0.128988,29.759,-420.876078,-420.868042,-420.867098,-420.908717,8
13613,CC(CO)C1CC1C,1.5854,78.22,-0.2545,0.0723,0.3268,0.198821,35.995,-350.194054,-350.184265,-350.18332,-350.228511,8
13614,CC(CO)C1CC1O,2.7745,71.16,-0.249,0.0727,0.3216,0.175446,34.634,-386.117762,-386.10834,-386.107396,-386.15183,8
13615,CC(CO)C1CN1C,0.8309,75.34,-0.2218,0.0745,0.2962,0.187022,35.014,-366.224763,-366.215124,-366.21418,-366.259001,8
13616,CC(CO)C1OC1C,1.0376,71.21,-0.255,0.0666,0.3216,0.174777,34.421,-386.120827,-386.111222,-386.110278,-386.155442,8
13617,CC(CO)N1CC1C,2.8143,75.43,-0.2354,0.0811,0.3165,0.187476,34.492,-366.23373,-366.224428,-366.223484,-366.267522,8
13618,CC1CC1C(O)CO,2.6228,71.41,-0.2519,0.0645,0.3164,0.175981,34.146,-386.122548,-386.113274,-386.112329,-386.156559,8
13619,CC1NC1C(O)CO,3.2225,67.62,-0.2412,0.0612,0.3025,0.165391,32.646,-402.165126,-402.156422,-402.155478,-402.198203,8
13620,CC1OC1C(O)CO,1.3631,64.58,-0.2611,0.0548,0.316,0.151814,32.506,-422.048282,-422.039226,-422.038282,-422.082455,8
13621,CCC(C)C1CC1C,0.0908,85.62,-0.2616,0.0855,0.3471,0.222167,37.301,-314.271555,-314.261501,-314.260557,-314.306236,8
13622,CCC(C)C1CC1O,1.4038,78.54,-0.2525,0.0793,0.3318,0.198671,35.973,-350.194828,-350.185109,-350.184165,-350.229255,8
13623,CCC(C)C1CN1C,1.2651,82.38,-0.2193,0.082,0.3014,0.210426,36.294,-330.302767,-330.29289,-330.291946,-330.337267,8
13624,CCC(C)C1OC1C,1.6933,78.62,-0.2561,0.0835,0.3396,0.197971,35.77,-350.200037,-350.190109,-350.189165,-350.235042,8
13625,CCC(O)C1CC1C,1.4249,78.67,-0.2552,0.0753,0.3305,0.198577,36.151,-350.198775,-350.188878,-350.187933,-350.233456,8
13626,CCC(O)C1CC1O,2.705,71.27,-0.2524,0.0605,0.3129,0.175971,33.984,-386.124468,-386.115413,-386.114469,-386.157982,8
13627,CCC(O)C1CN1C,1.3295,75.54,-0.2247,0.0706,0.2953,0.186845,35.104,-366.230036,-366.220364,-366.219419,-366.264393,8
13628,CCC(O)C1NC1C,2.2588,75.38,-0.243,0.0713,0.3144,0.187284,35.286,-366.241619,-366.231842,-366.230898,-366.276462,8
13629,CCC(O)C1OC1C,1.0506,71.69,-0.2567,0.0679,0.3246,0.174431,34.557,-386.124825,-386.115165,-386.11422,-386.159562,8
13630,CN1CC1C(O)CO,1.2952,68.34,-0.2326,0.0581,0.2907,0.164181,33.128,-402.153125,-402.144056,-402.143111,-402.186853,8
13631,COC(C)C1CC1C,1.1503,79.01,-0.2449,0.0805,0.3255,0.198378,35.574,-350.187024,-350.177226,-350.176282,-350.221669,8
13632,COC(C)C1CC1O,2.8254,71.58,-0.2222,0.0713,0.2935,0.175372,33.816,-386.112465,-386.103292,-386.102348,-386.146259,8
13633,COC(C)C1CN1C,1.9815,75.7,-0.2146,0.0764,0.291,0.186667,34.577,-366.21808,-366.208449,-366.207505,-366.252518,8
13634,COC(C)C1NC1C,0.8512,75.71,-0.2457,0.0733,0.319,0.187246,34.641,-366.226129,-366.216464,-366.215519,-366.261079,8
13635,COC(C)C1OC1C,1.7725,71.6,-0.2522,0.0779,0.3302,0.174366,33.944,-386.109963,-386.100404,-386.09946,-386.144461,8
13636,OCC(O)C1CC1O,3.9446,64.05,-0.2516,0.0623,0.3138,0.152808,32.582,-422.048222,-422.039459,-422.038515,-422.081534,8
13637,CC#CCC1CC1C,0.1426,84.47,-0.2382,0.0649,0.303,0.175175,34.18,-311.838514,-311.828694,-311.82775,-311.874994,8
13638,CC#CCC1CC1O,1.4656,76.87,-0.2362,0.0674,0.3035,0.151649,32.855,-347.76157,-347.752104,-347.75116,-347.797693,8
13639,CC#CCC1CN1C,1.1081,80.47,-0.2227,0.0577,0.2804,0.163416,33.149,-327.870188,-327.860578,-327.859634,-327.906536,8
13640,CC#CCC1NC1C,1.4012,81.3,-0.2341,0.0649,0.299,0.163816,33.354,-327.882194,-327.87248,-327.871535,-327.919003,8
13641,CC#CCC1OC1C,1.6163,77.66,-0.2433,0.0589,0.3022,0.150935,32.648,-347.76536,-347.755727,-347.754782,-347.80182,8
13642,CC#CCN1CC1C,1.6678,79.96,-0.2209,0.0478,0.2687,0.163453,33.23,-327.869882,-327.860346,-327.859402,-327.905401,8
13643,CC1CC1C#CC#C,1.5768,89.61,-0.2276,-0.0109,0.2167,0.128596,31.304,-309.409234,-309.400719,-309.399774,-309.442354,8
13644,CC1CC1C#CC#N,5.789,82.1,-0.2635,-0.0375,0.226,0.118533,28.93,-325.510648,-325.502548,-325.501604,-325.543618,8
13645,CC1NC1C#CC#C,2.0387,85.69,-0.2352,-0.0176,0.2176,0.117249,30.363,-325.447602,-325.439261,-325.438317,-325.480604,8
13646,CC1NC1C#CC#N,6.0393,78.09,-0.269,-0.0444,0.2246,0.107083,28.071,-341.547969,-341.540015,-341.539071,-341.580846,8
13647,CC1OC1C#CC#C,1.7749,81.44,-0.2455,-0.0306,0.2149,0.104298,29.693,-345.329797,-345.321508,-345.320564,-345.362809,8
13648,CC1OC1C#CC#N,4.6633,73.89,-0.2824,-0.0581,0.2244,0.094169,27.371,-361.428584,-361.420699,-361.419755,-361.461447,8
13649,CN1CC1C#CC#C,0.8257,86.37,-0.2271,-0.0227,0.2043,0.116809,30.265,-325.438372,-325.430045,-325.429101,-325.471276,8
13650,CN1CC1C#CC#N,4.3468,78.96,-0.253,-0.0498,0.2032,0.106717,27.913,-341.538287,-341.530378,-341.529434,-341.571023,8
13651,OC1CC1C#CC#C,1.4683,82.45,-0.2302,-0.0147,0.2155,0.104872,30.07,-345.330384,-345.322117,-345.321172,-345.363332,8
13652,OC1CC1C#CC#N,4.8027,75.04,-0.2663,-0.0502,0.2161,0.094323,28.005,-361.429889,-361.42184,-361.420896,-361.463051,8
13653,CC1CC1C#CC=O,4.6247,80.24,-0.2582,-0.0545,0.2037,0.128625,29.973,-346.576163,-346.567482,-346.566538,-346.610358,8
13654,CC1NC1C#CC=O,4.3327,76.06,-0.2628,-0.0615,0.2014,0.117172,29.125,-362.614015,-362.605452,-362.604508,-362.64826,8
13655,CC1OC1C#CC=O,3.0806,71.72,-0.2721,-0.0712,0.2009,0.104279,28.405,-382.49532,-382.486848,-382.485904,-382.529524,8
13656,CN1CC1C#CC=O,3.5347,77.38,-0.2473,-0.0644,0.1829,0.116812,28.948,-362.604547,-362.596052,-362.595108,-362.638519,8
13657,OC1CC1C#CC=O,3.9822,73.37,-0.2576,-0.0571,0.2005,0.104992,28.679,-382.497097,-382.488726,-382.487782,-382.531026,8
13658,CC1CC1CCC#C,0.917,81.63,-0.2541,0.059,0.3132,0.175273,34.049,-311.828766,-311.819472,-311.818528,-311.863133,8
13659,CC1CC1CCC#N,4.2986,76.56,-0.2821,0.0386,0.3206,0.165149,31.889,-327.937877,-327.928981,-327.928036,-327.972019,8
13660,CC1CC1NCC#N,4.3485,73.37,-0.2343,0.0244,0.2587,0.153479,31.382,-343.969785,-343.960992,-343.960048,-344.003897,8
13661,CC1CC1OCC#C,0.8988,73.48,-0.2465,0.0326,0.2791,0.151247,32.329,-347.74075,-347.731861,-347.730917,-347.774687,8
13662,CC1CC1OCC#N,3.1681,68.73,-0.266,0.0114,0.2775,0.140951,30.295,-363.847715,-363.839187,-363.838242,-363.881454,8
13663,CC1CN1CCC#C,1.4412,78.51,-0.2281,0.0578,0.2859,0.163412,33.096,-327.863488,-327.854374,-327.85343,-327.897631,8
13664,CC1CN1CCC#N,4.2449,73.52,-0.2423,0.0369,0.2792,0.153195,30.988,-343.972321,-343.963579,-343.962635,-344.006301,8
13665,CC1NC1CCC#N,5.1444,73.38,-0.26,0.0398,0.2998,0.153901,31.003,-343.981892,-343.973134,-343.97219,-344.016049,8
13666,CC1OC1CCC#C,1.7989,74.63,-0.2597,0.0561,0.3159,0.151094,32.464,-347.756394,-347.747291,-347.746346,-347.790884,8
13667,CC1OC1CCC#N,4.1986,69.58,-0.277,0.0354,0.3124,0.140966,30.302,-363.864925,-363.85624,-363.855296,-363.899102,8
13668,CN1CC1CCC#C,0.8122,78.16,-0.2265,0.0542,0.2807,0.16353,33.01,-327.859673,-327.850626,-327.849682,-327.893731,8
13669,CN1CC1CCC#N,3.2299,73.11,-0.2382,0.0334,0.2715,0.153335,30.888,-343.968181,-343.959511,-343.958567,-344.002075,8
13670,OC1CC1CCC#C,2.0559,74.38,-0.2534,0.06,0.3133,0.151762,32.733,-347.751218,-347.742279,-347.741335,-347.785189,8
13671,OC1CC1CCC#N,5.3688,69.33,-0.2688,0.0398,0.3086,0.141628,30.562,-363.860407,-363.851868,-363.850923,-363.894165,8
13672,OC1CC1NCC#N,5.5503,66.2,-0.2327,0.0269,0.2596,0.130056,29.929,-379.893369,-379.884999,-379.884055,-379.926916,8
13673,OC1CC1OCC#C,2.4505,65.9,-0.2382,0.0214,0.2596,0.127632,31.04,-383.661557,-383.653001,-383.652057,-383.695376,8
13674,OC1CC1OCC#N,3.4792,61.24,-0.251,-0.0002,0.2508,0.117219,29.108,-399.767244,-399.759001,-399.758057,-399.800781,8
13675,CC1CC1CCC=O,2.928,76.91,-0.2463,-0.0185,0.2278,0.175122,32.831,-349.006213,-348.996896,-348.995952,-349.041367,8
13676,CC1CC1CNC=O,3.842,74.11,-0.245,0.0353,0.2803,0.165269,31.895,-365.078913,-365.069912,-365.068967,-365.113746,8
13677,CC1CC1COC=O,4.4017,69.65,-0.2734,0.0112,0.2845,0.152424,30.764,-384.950015,-384.941232,-384.940288,-384.984503,8
13678,CC1CC1OCC=O,2.7489,69.26,-0.2526,-0.0285,0.2241,0.150663,31.394,-384.921426,-384.912392,-384.911447,-384.956231,8
13679,CC1CN1CCC=O,2.8375,73.75,-0.2333,-0.0213,0.2119,0.163236,31.909,-365.040203,-365.03106,-365.030116,-365.075166,8
13680,CC1NC1CNC=O,3.658,70.76,-0.2448,0.0355,0.2803,0.154155,30.887,-381.123602,-381.114802,-381.113858,-381.158302,8
13681,CC1NC1COC=O,4.9185,66.23,-0.2628,0.0136,0.2765,0.141374,29.85,-400.994159,-400.985605,-400.98466,-401.028162,8
13682,CC1OC1CCC=O,3.0771,69.99,-0.2509,-0.0219,0.229,0.151079,31.208,-384.933736,-384.924656,-384.923711,-384.96881,8
13683,CC1OC1CNC=O,2.7984,67.13,-0.2532,0.0291,0.2823,0.141167,30.237,-401.00645,-400.997713,-400.996768,-401.041141,8
13684,CC1OC1COC=N,4.2645,67.32,-0.2579,0.0249,0.2827,0.140557,30.228,-400.972445,-400.963738,-400.962794,-401.006685,8
13685,CC1OC1COC=O,5.3147,62.61,-0.2727,0.007,0.2798,0.128289,29.234,-420.875574,-420.867037,-420.866093,-420.909711,8
13686,CN1CC1CCC=O,2.2843,73.36,-0.2303,-0.0233,0.207,0.163448,31.771,-365.036974,-365.027947,-365.027003,-365.071655,8
13687,CN1CC1CNC=O,2.9906,69.41,-0.2279,0.0276,0.2555,0.153471,30.9,-381.109629,-381.10086,-381.099915,-381.143979,8
13688,CN1CC1COC=O,4.2957,66.55,-0.242,0.0051,0.2471,0.140524,29.74,-400.979841,-400.971228,-400.970284,-401.014398,8
13689,OC1CC1CCC=O,3.4714,69.51,-0.2445,-0.017,0.2275,0.151684,31.486,-384.928799,-384.919869,-384.918924,-384.963471,8
13690,OC1CC1CNC=O,5.0915,66.79,-0.2449,0.037,0.2819,0.141661,30.59,-401.001307,-400.992637,-400.991693,-401.036131,8
13691,OC1CC1COC=N,3.3116,67.95,-0.254,0.0273,0.2813,0.140902,30.559,-400.968902,-400.960057,-400.959113,-401.004085,8
13692,OC1CC1COC=O,4.5635,63.2,-0.272,0.0131,0.2851,0.12895,29.398,-420.872854,-420.864397,-420.863453,-420.90718,8
13693,OC1CC1OCC=O,2.56,62.0,-0.2411,-0.0353,0.2058,0.127097,30.052,-420.841227,-420.832556,-420.831612,-420.875732,8
13694,CN=COC1CC1C,2.7105,77.03,-0.2449,0.0255,0.2704,0.163342,32.462,-365.043783,-365.034569,-365.033624,-365.078348,8
13695,CN=COC1CC1O,2.2755,69.33,-0.239,0.0174,0.2565,0.139668,31.19,-400.963397,-400.95454,-400.953596,-400.997811,8
13696,CC1CC1C#CCO,1.938,78.66,-0.2378,0.0328,0.2706,0.152374,32.588,-347.760782,-347.751514,-347.75057,-347.795947,8
13697,CC1NC1C#CCO,2.8857,75.07,-0.2435,0.0231,0.2666,0.140911,31.733,-363.799885,-363.790738,-363.789793,-363.835206,8
13698,CC1OC1C#CCO,2.4065,71.03,-0.2551,0.0104,0.2656,0.128091,30.973,-383.682684,-383.673655,-383.672711,-383.717822,8
13699,CCC#CC1CC1C,0.1559,86.38,-0.2241,0.0539,0.2781,0.175821,33.913,-311.842462,-311.832947,-311.832002,-311.877843,8
13700,CCC#CC1CC1O,1.7128,78.98,-0.2374,0.0413,0.2787,0.152014,32.728,-347.764908,-347.755656,-347.754712,-347.799734,8
13701,CCC#CC1CN1C,1.5323,83.09,-0.2185,0.0398,0.2582,0.163973,32.921,-327.872951,-327.863581,-327.862637,-327.908244,8
13702,CCC#CC1NC1C,1.2815,82.93,-0.2312,0.0458,0.277,0.164387,33.062,-327.882316,-327.872924,-327.87198,-327.917683,8
13703,CCC#CC1OC1C,2.0379,78.96,-0.2431,0.0309,0.274,0.151512,32.347,-347.765723,-347.756424,-347.75548,-347.800943,8
13704,CN1CC1C#CCO,1.1138,75.57,-0.2284,0.0198,0.2482,0.14056,31.569,-363.7906,-363.781507,-363.780563,-363.825674,8
13705,OCC#CC1CC1O,2.3058,71.4,-0.2446,0.021,0.2656,0.128479,31.425,-383.682503,-383.673457,-383.672513,-383.717613,8
13706,COC=NC1CC1C,2.7508,79.94,-0.2254,0.0226,0.248,0.16341,32.565,-365.044874,-365.035534,-365.03459,-365.079718,8
13707,COC=NC1CC1O,4.5117,72.38,-0.2278,0.0078,0.2356,0.140055,31.024,-400.968211,-400.959329,-400.958384,-401.002779,8
13708,CC1CC1CCCO,1.3684,79.26,-0.2608,0.0809,0.3417,0.19916,35.322,-350.19174,-350.181877,-350.180933,-350.227086,8
13709,CC1CC1OCCO,1.9646,72.0,-0.2473,0.0776,0.3248,0.175682,33.278,-386.113469,-386.104276,-386.103332,-386.147899,8
13710,CC1CN1CCCO,2.2903,76.25,-0.2212,0.0802,0.3014,0.18726,34.4,-366.225767,-366.216053,-366.215109,-366.260994,8
13711,CC1OC1CCCO,2.854,72.45,-0.2579,0.0785,0.3364,0.175072,33.734,-386.11956,-386.109929,-386.108985,-386.154798,8
13712,CCCCC1CC1C,0.1092,86.57,-0.2609,0.092,0.3528,0.222597,36.586,-314.271811,-314.261755,-314.260811,-314.307236,8
13713,CCCCC1CC1O,1.2954,79.32,-0.2515,0.0823,0.3337,0.19898,35.313,-350.194524,-350.184774,-350.183829,-350.229787,8
13714,CCCCC1CN1C,1.2762,83.06,-0.2197,0.0839,0.3036,0.210933,35.532,-330.303164,-330.293379,-330.292435,-330.338153,8
13715,CCCCC1OC1C,1.7228,79.75,-0.2563,0.0926,0.349,0.198528,34.991,-350.199923,-350.190089,-350.189144,-350.235336,8
13716,CCCCN1CC1C,1.1511,83.56,-0.2193,0.0906,0.3099,0.210699,35.66,-330.306366,-330.296452,-330.295508,-330.341754,8
13717,CCCOC1CC1C,0.8631,79.93,-0.2397,0.0931,0.3328,0.198452,35.041,-350.191045,-350.181244,-350.1803,-350.226299,8
13718,CCCOC1CC1O,1.7726,72.31,-0.2273,0.0752,0.3024,0.175154,33.533,-386.111635,-386.102346,-386.101402,-386.146251,8
13719,CCOCC1CC1C,0.9138,80.38,-0.2464,0.0905,0.3368,0.198685,34.886,-350.189228,-350.179429,-350.178485,-350.224528,8
13720,CCOCC1CC1O,1.0515,73.02,-0.2429,0.0798,0.3227,0.175065,33.624,-386.112068,-386.102552,-386.101608,-386.147336,8
13721,CCOCC1CN1C,2.0406,76.84,-0.2235,0.0818,0.3053,0.186928,33.835,-366.221243,-366.211665,-366.210721,-366.256288,8
13722,CCOCC1NC1C,1.3311,77.1,-0.2442,0.0804,0.3246,0.187291,34.092,-366.232454,-366.222755,-366.221811,-366.267714,8
13723,CCOCC1OC1C,2.4266,73.42,-0.2526,0.0865,0.3391,0.174344,33.397,-386.115427,-386.105795,-386.104851,-386.150751,8
13724,CN1CC1CCCO,2.5075,75.84,-0.2209,0.078,0.2989,0.187449,34.287,-366.222988,-366.213391,-366.212447,-366.257898,8
13725,COCCC1CC1C,0.9562,80.0,-0.2492,0.0916,0.3407,0.198787,34.822,-350.184973,-350.175127,-350.174183,-350.220366,8
13726,COCCC1CC1O,2.1434,72.76,-0.2473,0.0809,0.3282,0.175201,33.535,-386.107379,-386.097865,-386.096921,-386.142449,8
13727,COCCC1CN1C,0.6292,76.58,-0.2233,0.0851,0.3084,0.187117,33.777,-366.216095,-366.20653,-366.205586,-366.250992,8
13728,COCCC1OC1C,1.0329,73.13,-0.253,0.0934,0.3465,0.174747,33.211,-386.112629,-386.103031,-386.102087,-386.147921,8
13729,COCCN1CC1C,0.7669,76.88,-0.2238,0.0932,0.317,0.186999,33.869,-366.218734,-366.209078,-366.208134,-366.253859,8
13730,OCCCC1CC1O,1.0657,72.02,-0.2525,0.0794,0.332,0.175586,34.037,-386.114539,-386.105002,-386.104058,-386.149623,8
13731,OCCOC1CC1O,2.2584,64.24,-0.2458,0.0676,0.3134,0.153062,31.085,-422.035359,-422.027019,-422.026075,-422.068212,8
13732,CC(=O)C1CC1C#C,2.8199,72.14,-0.2423,-0.0173,0.225,0.127806,30.842,-346.580553,-346.572026,-346.571082,-346.613889,8
13733,CC(=O)C1CC1C#N,5.8626,66.78,-0.2616,-0.034,0.2276,0.117562,28.702,-362.687093,-362.678941,-362.677997,-362.720276,8
13734,CC(=O)C1NC1C#C,2.6505,68.37,-0.2422,-0.022,0.2202,0.116372,30.006,-362.616621,-362.608273,-362.607329,-362.64981,8
13735,CC(=O)C1NC1C#N,4.0977,62.99,-0.2589,-0.039,0.2198,0.106024,27.952,-378.721084,-378.713078,-378.712134,-378.754199,8
13736,CC(=O)C1OC1C#C,3.5258,64.72,-0.2517,-0.0334,0.2183,0.10324,29.278,-382.49314,-382.484774,-382.48383,-382.52658,8
13737,CC(=O)C1OC1C#N,5.7175,59.64,-0.2704,-0.053,0.2174,0.092825,27.288,-398.595638,-398.587614,-398.58667,-398.628955,8
13738,CC(=O)N1CC1C#C,3.2656,68.77,-0.2481,0.0051,0.2532,0.116026,29.915,-362.626015,-362.617512,-362.616568,-362.65952,8
13739,CC(=O)N1CC1C#N,5.4619,63.67,-0.2669,-0.0131,0.2538,0.10574,27.839,-378.730228,-378.722118,-378.721174,-378.763403,8
13740,NC(=O)C1CC1C#C,3.5329,68.33,-0.244,0.0166,0.2606,0.117768,30.34,-362.650747,-362.642539,-362.641595,-362.683548,8
13741,NC(=O)C1CC1C#N,6.3442,63.18,-0.2639,0.0002,0.2641,0.107458,28.256,-378.757932,-378.750055,-378.749111,-378.790634,8
13742,NC(=O)C1NC1C#C,3.0916,64.09,-0.2418,0.0096,0.2514,0.106391,29.411,-378.691052,-378.683022,-378.682078,-378.72364,8
13743,NC(=O)C1NC1C#N,4.3797,59.05,-0.2581,-0.0106,0.2474,0.096046,27.355,-394.795677,-394.788016,-394.787072,-394.828065,8
13744,NC(=O)C1OC1C#C,2.6132,60.16,-0.2526,-0.0055,0.2471,0.093495,28.717,-398.57104,-398.563075,-398.562131,-398.60358,8
13745,NC(=O)C1OC1C#N,2.5541,55.25,-0.2692,-0.028,0.2412,0.083096,26.7,-414.673301,-414.6657,-414.664756,-414.70563,8
13746,NC(=O)N1CC1C#C,3.5054,64.78,-0.2498,0.0261,0.276,0.106117,29.188,-378.69123,-378.683265,-378.68232,-378.723705,8
13747,NC(=O)N1CC1C#N,6.2141,59.73,-0.2687,0.008,0.2767,0.09574,27.186,-394.795906,-394.788275,-394.787331,-394.828235,8
13748,CC(=O)C1CC1C=O,4.1936,67.29,-0.2421,-0.0382,0.2039,0.128087,29.659,-383.761636,-383.753166,-383.752222,-383.79539,8
13749,CC(=O)C1CN1C=O,5.2641,64.37,-0.2514,-0.0408,0.2105,0.116629,28.442,-399.809925,-399.801687,-399.800743,-399.843294,8
13750,CC(=O)C1NC1C=O,5.0902,63.87,-0.2451,-0.0455,0.1996,0.116363,28.882,-399.794802,-399.78639,-399.785446,-399.829552,8
13751,CC(=O)C1OC1C=O,3.9434,59.82,-0.2588,-0.0595,0.1993,0.103423,28.206,-419.673865,-419.665569,-419.664625,-419.707641,8
13752,CC(=O)N1CC1C=O,3.7111,63.32,-0.2493,-0.047,0.2024,0.116329,28.551,-399.807095,-399.798753,-399.797809,-399.840496,8
13753,NC(=O)C1CC1C=O,4.8959,63.59,-0.239,-0.0206,0.2185,0.117978,29.257,-399.833177,-399.824948,-399.824004,-399.866359,8
13754,NC(=O)C1CN1C=O,6.4559,60.67,-0.2486,-0.006,0.2426,0.10644,28.092,-415.881542,-415.873487,-415.872543,-415.914515,8
13755,NC(=O)C1NC1C=O,6.1594,60.2,-0.2408,-0.0264,0.2144,0.106206,28.53,-415.866212,-415.858,-415.857056,-415.900071,8
13756,NC(=O)C1OC1C=O,5.2615,56.45,-0.2526,-0.0425,0.2101,0.093291,27.817,-435.74582,-435.73769,-435.736746,-435.77958,8
13757,NC(=O)N1CC1C=O,3.8539,59.37,-0.2485,-0.0398,0.2087,0.106228,28.002,-415.871967,-415.864029,-415.863085,-415.904706,8
13758,[O-]C(=O)C1CN1C=[NH2+],2.7387,57.04,-0.2624,-0.0006,0.2618,0.109069,25.226,-415.86883,-415.862249,-415.861305,-415.899466,8
13759,CC(C)C1CC1C#C,0.7433,81.45,-0.2404,0.0503,0.2907,0.17488,34.669,-311.834,-311.824778,-311.823834,-311.867522,8
13760,CC(C)C1CC1C#N,4.0911,76.04,-0.285,0.0312,0.3162,0.164736,32.466,-327.942557,-327.933707,-327.932763,-327.975959,8
13761,CC(C)C1NC1C#C,1.5334,78.03,-0.2447,0.0369,0.2816,0.163564,33.725,-327.873307,-327.864226,-327.863282,-327.90687,8
13762,CC(C)C1NC1C#N,4.6169,72.72,-0.2751,0.0158,0.2909,0.153285,31.634,-343.980048,-343.971324,-343.97038,-344.013451,8
13763,CC(C)C1OC1C#C,1.7222,74.14,-0.2597,0.0204,0.2802,0.150697,32.999,-347.75566,-347.746628,-347.745684,-347.789323,8
13764,CC(C)C1OC1C#N,3.6578,68.96,-0.2952,-0.0029,0.2923,0.140367,30.953,-363.86027,-363.851586,-363.850642,-363.893768,8
13765,CC(C)N1CC1C#C,0.8618,78.49,-0.2238,0.0338,0.2576,0.163104,33.695,-327.8622,-327.853253,-327.852308,-327.895484,8
13766,CC(C)N1CC1C#N,3.0188,73.12,-0.2489,0.0126,0.2614,0.152832,31.603,-343.969135,-343.960531,-343.959586,-344.002308,8
13767,CC(O)C1CC1C#C,2.1261,74.51,-0.2401,0.0498,0.29,0.151211,33.532,-347.757045,-347.747998,-347.747053,-347.790613,8
13768,CC(O)C1CC1C#N,5.5117,69.2,-0.2748,0.0308,0.3056,0.1411,31.309,-363.864994,-363.856352,-363.855408,-363.89834,8
13769,CC(O)C1NC1C#C,2.4756,71.12,-0.2457,0.0362,0.282,0.139975,32.559,-363.79586,-363.787009,-363.786065,-363.829276,8
13770,CC(O)C1NC1C#N,4.2782,65.84,-0.2735,0.0162,0.2897,0.129628,30.5,-379.903143,-379.894605,-379.893661,-379.936515,8
13771,CC(O)C1OC1C#C,1.004,66.91,-0.2639,0.0139,0.2778,0.127395,31.61,-383.676403,-383.667723,-383.666778,-383.710153,8
13772,CC(O)C1OC1C#N,2.4605,61.73,-0.2859,-0.0097,0.2763,0.117079,29.551,-399.780591,-399.772271,-399.771327,-399.814074,8
13773,CN(C)C1CC1C#N,4.5207,73.84,-0.2152,0.0292,0.2443,0.15339,31.378,-343.963754,-343.955155,-343.95421,-343.996985,8
13774,CC(C)C1CC1C=O,3.2868,76.83,-0.2444,-0.0165,0.2278,0.175114,33.391,-349.012949,-349.003801,-349.002857,-349.046894,8
13775,CC(C)C1CN1C=O,3.7956,72.9,-0.247,0.0089,0.256,0.164138,32.1,-365.0611,-365.0522,-365.051255,-365.094649,8
13776,CC(C)C1NC1C=O,3.1313,73.07,-0.2479,-0.0266,0.2213,0.163658,32.604,-365.053346,-365.044308,-365.043363,-365.087311,8
13777,CC(C)C1OC1C=O,2.9943,69.25,-0.2594,-0.043,0.2164,0.150788,31.749,-384.932415,-384.923443,-384.922499,-384.966242,8
13778,CC(C)N1CC1C=O,2.8986,74.45,-0.2387,-0.0293,0.2094,0.163027,32.584,-365.046267,-365.037299,-365.036355,-365.079835,8
13779,CC(O)C1CC1C=O,2.8005,69.49,-0.2416,-0.0179,0.2237,0.151615,32.172,-384.937187,-384.928192,-384.927247,-384.971203,8
13780,CC(O)C1CN1C=O,4.9309,66.36,-0.2417,0.0193,0.261,0.140288,30.95,-400.988625,-400.979924,-400.97898,-401.021923,8
13781,CC(O)C1NC1C=O,4.3993,66.16,-0.2463,-0.0216,0.2247,0.140094,31.416,-400.976247,-400.96742,-400.966476,-401.010332,8
13782,CC(O)C1OC1C=O,2.9383,61.78,-0.2535,-0.0298,0.2237,0.12742,30.385,-420.856306,-420.847743,-420.846799,-420.890008,8
13783,CC(=O)C1CC1CO,2.0082,69.56,-0.2427,-0.014,0.2287,0.151793,32.216,-384.944305,-384.935171,-384.934227,-384.978603,8
13784,CC(=O)C1NC1CO,4.0182,65.9,-0.2464,-0.0236,0.2228,0.140739,31.126,-400.982607,-400.973757,-400.972813,-401.016824,8
13785,CC(=O)C1OC1CO,1.3557,61.59,-0.2543,-0.0312,0.223,0.127506,30.557,-420.863385,-420.854539,-420.853595,-420.897782,8
13786,CC(=O)N1CC1CO,4.0789,66.57,-0.2537,0.0013,0.2549,0.140338,31.039,-400.997838,-400.988882,-400.987938,-401.032209,8
13787,CCC1CC1C(C)=O,2.5445,76.89,-0.2398,-0.0098,0.23,0.175288,33.432,-349.025291,-349.016008,-349.015064,-349.059572,8
13788,CCC1CC1C(N)=O,3.316,73.11,-0.2437,0.0293,0.273,0.165071,33.068,-365.096042,-365.086954,-365.08601,-365.129966,8
13789,CCC1CN1C(C)=O,3.1893,73.29,-0.241,0.0134,0.2544,0.163773,32.438,-365.074879,-365.065753,-365.064809,-365.108889,8
13790,CCC1CN1C(N)=O,3.2353,69.28,-0.2431,0.0425,0.2856,0.153877,31.673,-381.140463,-381.131876,-381.130932,-381.173544,8
13791,CCC1NC1C(C)=O,3.745,73.56,-0.2387,-0.016,0.2226,0.163748,32.632,-365.061584,-365.052402,-365.051458,-365.095965,8
13792,CCC1NC1C(N)=O,4.5759,69.87,-0.241,0.0226,0.2636,0.153357,32.386,-381.132398,-381.123262,-381.122318,-381.166755,8
13793,CCC1OC1C(C)=O,1.9369,68.84,-0.247,-0.0245,0.2225,0.150736,32.027,-384.943875,-384.934699,-384.933754,-384.978491,8
13794,CCC1OC1C(N)=O,2.5919,64.98,-0.2478,0.0156,0.2634,0.141152,31.238,-401.01995,-401.011279,-401.010335,-401.053486,8
13795,CCN1CC1C(C)=O,1.6316,74.38,-0.2264,-0.0236,0.2028,0.163367,32.538,-365.055954,-365.046851,-365.045907,-365.090018,8
13796,CCN1CC1C(N)=O,2.7006,70.4,-0.2236,0.0154,0.239,0.153126,32.208,-381.12761,-381.118638,-381.117693,-381.161443,8
13797,C[NH2+]C1CC1C([O-])=O,6.2858,65.34,-0.2475,0.0255,0.2729,0.142913,29.165,-401.017157,-401.009238,-401.008293,-401.049647,8
13798,COC1CC1C(C)=O,2.8099,69.81,-0.2397,-0.0071,0.2326,0.150964,31.835,-384.935122,-384.926015,-384.925071,-384.969537,8
13799,COC1CC1C(N)=O,2.6733,65.08,-0.24,0.0262,0.2662,0.141032,31.433,-401.003497,-400.994714,-400.99377,-401.037245,8
13800,NC(=O)C1CC1CO,3.1521,65.84,-0.2441,0.0267,0.2708,0.141296,31.994,-401.015625,-401.006422,-401.005478,-401.050371,8
13801,NC(=O)C1NC1CO,5.0934,62.25,-0.2466,0.015,0.2616,0.130348,30.884,-417.053808,-417.045004,-417.04406,-417.088001,8
13802,NC(=O)C1OC1CO,2.3543,57.68,-0.2548,0.0091,0.2639,0.117894,29.833,-436.939111,-436.930747,-436.929802,-436.972449,8
13803,NC(=O)N1CC1CO,4.8609,62.07,-0.2481,0.027,0.2751,0.131365,29.41,-417.068563,-417.060695,-417.059751,-417.100714,8
13804,[NH3+]CC1CC1C([O-])=O,11.542,69.72,-0.1901,-0.0018,0.1883,0.140204,29.71,-400.93789,-400.929814,-400.92887,-400.970612,8
13805,[NH3+]CC1NC1C([O-])=O,6.8094,61.71,-0.2391,0.0218,0.261,0.13231,28.039,-417.063064,-417.055503,-417.054559,-417.095162,8
13806,[NH3+]CC1OC1C([O-])=O,6.4911,57.92,-0.2519,0.0065,0.2584,0.119275,27.403,-436.943078,-436.935548,-436.934604,-436.975218,8
13807,CC(C)C1CC1CO,1.3413,78.92,-0.2576,0.0784,0.336,0.198626,36.006,-350.192352,-350.182496,-350.181552,-350.227081,8
13808,CC(C)C1NC1CO,2.1737,75.01,-0.2466,0.0723,0.3189,0.188005,34.722,-366.23928,-366.229763,-366.228819,-366.273878,8
13809,CC(C)C1OC1CO,2.07,71.42,-0.2614,0.075,0.3364,0.174905,34.184,-386.121737,-386.11218,-386.111236,-386.156661,8
13810,CC(C)N1CC1CO,1.5182,75.55,-0.2189,0.0687,0.2876,0.18713,34.931,-366.22978,-366.22031,-366.219366,-366.263703,8
13811,CC(O)C1CC1CO,3.1931,71.28,-0.2451,0.0619,0.307,0.176658,33.629,-386.126363,-386.117502,-386.116558,-386.159383,8
13812,CC(O)C1NC1CO,3.2717,67.99,-0.2482,0.0675,0.3157,0.164468,33.587,-402.162946,-402.153635,-402.152691,-402.197499,8
13813,CC(O)C1OC1CO,2.2582,64.44,-0.2623,0.0638,0.3261,0.151281,33.052,-422.044768,-422.035432,-422.034488,-422.079642,8
13814,CCC1CC1C(C)C,0.0868,85.99,-0.2628,0.0876,0.3504,0.222088,37.279,-314.273002,-314.262945,-314.262001,-314.307817,8
13815,CCC1CC1C(C)O,1.4136,78.86,-0.2574,0.0764,0.3338,0.198991,35.803,-350.197849,-350.1882,-350.187255,-350.232347,8
13816,CCC1NC1C(C)O,2.7236,75.46,-0.2477,0.0673,0.315,0.188187,34.343,-366.246244,-366.237004,-366.23606,-366.280194,8
13817,CCC1OC1C(C)C,1.7018,78.94,-0.2558,0.0878,0.3436,0.198037,35.691,-350.201297,-350.191409,-350.190464,-350.236365,8
13818,CCC1OC1C(C)O,1.791,71.38,-0.2603,0.0806,0.3409,0.175343,33.802,-386.127469,-386.118245,-386.117301,-386.161502,8
13819,CCN1CC1C(C)O,1.602,75.92,-0.2171,0.0717,0.2888,0.187196,34.876,-366.231761,-366.2223,-366.221356,-366.26588,8
13820,COC1CC1C(C)C,1.027,79.18,-0.2355,0.0792,0.3147,0.1981,35.643,-350.185769,-350.175999,-350.175055,-350.220221,8
13821,COC1CC1C(C)O,1.9378,72.22,-0.2459,0.0786,0.3246,0.174627,34.41,-386.112185,-386.102627,-386.101683,-386.146727,8
13822,CC(=O)C1=CCCC1,3.0101,75.74,-0.2382,-0.0437,0.1945,0.153739,29.513,-347.847185,-347.839074,-347.83813,-347.880168,8
13823,CC(=O)C1=CCOC1,1.2322,68.9,-0.244,-0.0559,0.188,0.12943,27.939,-383.762243,-383.754268,-383.753324,-383.795311,8
13824,CC(=O)C1=CNCC1,4.3721,74.93,-0.1996,-0.0225,0.1771,0.142902,29.007,-363.898487,-363.890498,-363.889554,-363.931095,8
13825,CC(=O)C1=NCCN1,1.761,67.54,-0.2257,-0.0555,0.1702,0.131167,27.993,-379.958248,-379.950345,-379.949401,-379.991105,8
13826,CC(=O)C1=NCCO1,2.9018,63.7,-0.2578,-0.0603,0.1975,0.118507,26.907,-399.832273,-399.824396,-399.823452,-399.865597,8
13827,C1CC=C(C1)C(=O)N,3.5931,71.86,-0.2405,-0.0211,0.2194,0.143551,29.183,-363.918415,-363.910488,-363.909543,-363.95098,8
13828,C1C=C(CO1)C(=O)N,2.1627,65.01,-0.2425,-0.0335,0.209,0.119126,27.651,-399.833185,-399.825363,-399.824418,-399.865979,8
13829,C1CNC=C1C(=O)N,4.0785,70.47,-0.1977,-0.0045,0.1933,0.132784,28.501,-379.967039,-379.959375,-379.958431,-379.99911,8
13830,NC(=O)C1=NCCN1,1.7017,63.41,-0.2228,-0.0271,0.1957,0.121334,27.382,-396.033152,-396.025665,-396.024721,-396.065095,8
13831,C1COC(=N1)C(=O)N,3.3574,59.62,-0.2554,-0.0345,0.2209,0.108503,26.403,-415.905956,-415.89839,-415.897446,-415.938663,8
13832,[O-]C(=O)C1=CC[NH2+]C1,14.9096,65.88,-0.1717,-0.0249,0.1468,0.120888,26.268,-399.769262,-399.761879,-399.760935,-399.801808,8
13833,CC(=O)C1CC=CC1,2.5354,72.91,-0.238,-0.0083,0.2297,0.153514,29.402,-347.840553,-347.832414,-347.83147,-347.874169,8
13834,CC(=O)C1CN=CO1,3.212,61.49,-0.2464,-0.0241,0.2223,0.118503,26.612,-399.827702,-399.820024,-399.81908,-399.86072,8
13835,CC(=O)N1CC=CC1,3.7598,70.47,-0.2298,0.0102,0.2401,0.142591,28.366,-363.906566,-363.898731,-363.897787,-363.939073,8
13836,NC(=O)C1CC=CC1,3.3735,69.54,-0.2357,0.0267,0.2625,0.14333,29.053,-363.912469,-363.904431,-363.903486,-363.946277,8
13837,NC(=O)C1CN=CO1,3.2118,57.35,-0.248,0.0115,0.2595,0.108679,26.041,-415.904932,-415.897665,-415.896721,-415.937285,8
13838,C1C=CCN1C(=O)N,3.7411,66.67,-0.2276,0.0122,0.2398,0.132388,27.713,-379.968868,-379.961403,-379.960458,-380.000877,8
13839,[O-]C(=O)C1C[NH+]=CN1,5.4169,58.15,-0.2366,0.0022,0.2388,0.109569,24.985,-415.906785,-415.899921,-415.898977,-415.938379,8
13840,CC(=O)C1CCC=C1,2.3524,73.4,-0.2276,-0.0131,0.2145,0.153524,29.431,-347.840594,-347.832406,-347.831461,-347.87444,8
13841,CC(=O)C1COC=N1,1.5896,61.75,-0.2434,-0.0222,0.2213,0.118761,26.531,-399.831966,-399.824324,-399.82338,-399.865189,8
13842,CC(=O)C1OCC=C1,3.1216,66.84,-0.2251,-0.0197,0.2054,0.129144,27.976,-383.756071,-383.748168,-383.747224,-383.789123,8
13843,CC(=O)N1CCC=C1,3.1524,73.74,-0.2054,0.0027,0.208,0.142866,28.559,-363.911004,-363.903061,-363.902116,-363.943829,8
13844,NC(=O)C1CCC=C1,3.3345,70.13,-0.2329,0.0148,0.2477,0.143225,29.141,-363.912468,-363.904394,-363.90345,-363.945796,8
13845,NC(=O)C1COC=N1,2.0915,57.99,-0.2427,0.0083,0.251,0.109159,25.707,-415.906819,-415.899686,-415.898742,-415.938911,8
13846,NC(=O)C1OCC=C1,3.1759,62.65,-0.2279,0.0056,0.2335,0.119476,27.273,-399.835085,-399.827624,-399.82668,-399.867345,8
13847,C1CN(C=C1)C(=O)N,3.1634,69.43,-0.2024,0.012,0.2145,0.132584,27.945,-379.972048,-379.964451,-379.963507,-380.004355,8
13848,C1CN(C=N1)C(=O)N,1.9387,64.28,-0.2353,-0.0045,0.2308,0.1214,26.707,-396.033202,-396.025776,-396.024831,-396.065426,8
13849,[O-]C(=O)C1CNC=[NH+]1,5.4163,58.15,-0.2366,0.0022,0.2388,0.10957,24.986,-415.906784,-415.89992,-415.898976,-415.938378,8
13850,[O-]C(=O)C1[NH2+]CC=C1,5.3327,62.26,-0.2365,-0.0026,0.2339,0.120892,25.569,-399.836649,-399.829745,-399.828801,-399.868313,8
13851,CC(=O)C1CCCC1,2.6245,74.88,-0.2392,-0.0057,0.2335,0.177536,30.904,-349.048021,-349.039474,-349.03853,-349.082681,8
13852,CC(=O)C1CCCO1,3.1321,67.76,-0.2308,-0.01,0.2208,0.1536,29.342,-384.966453,-384.958201,-384.957256,-385.000113,8
13853,CC(=O)C1CCOC1,1.9492,67.72,-0.2469,-0.0157,0.2312,0.153797,29.208,-384.965944,-384.95763,-384.956685,-385.000404,8
13854,CC(=O)C1COCO1,1.5721,60.22,-0.2431,-0.0228,0.2204,0.129501,27.72,-420.889891,-420.881833,-420.880889,-420.924096,8
13855,CC(=O)C1OCCO1,3.7866,60.97,-0.2419,-0.0241,0.2178,0.129402,27.878,-420.889548,-420.881423,-420.880478,-420.923426,8
13856,CC(=O)N1CCCC1,3.9419,72.6,-0.229,0.0386,0.2676,0.166851,29.869,-365.115153,-365.106928,-365.105984,-365.148155,8
13857,C1COC(O1)C(=N)N,3.1613,60.96,-0.2351,0.0306,0.2657,0.132477,27.614,-417.061634,-417.054093,-417.053149,-417.094236,8
13858,C1CCC(C1)C(=O)N,3.3708,71.54,-0.2416,0.0354,0.277,0.167112,30.709,-365.120206,-365.111522,-365.110577,-365.155583,8
13859,NC(=O)C1CCCO1,3.0139,63.64,-0.2309,0.0341,0.2649,0.143833,28.631,-401.045086,-401.037315,-401.036371,-401.077861,8
13860,NC(=O)C1CCOC1,3.3477,64.39,-0.2457,0.0258,0.2716,0.143632,28.872,-401.038459,-401.030239,-401.029295,-401.072767,8
13861,NC(=O)C1COCO1,2.7161,56.61,-0.2434,0.0257,0.269,0.119918,26.98,-436.965428,-436.957811,-436.956867,-436.998503,8
13862,C1COC(O1)C(=O)N,4.5044,57.22,-0.2363,0.0184,0.2546,0.119724,27.017,-436.961771,-436.954213,-436.953269,-436.994799,8
13863,C1CCN(C1)C(=O)N,3.9087,68.77,-0.227,0.0634,0.2904,0.156655,29.219,-381.177358,-381.169496,-381.168551,-381.20989,8
13864,[O-]C(=O)C1CCC[NH2+]1,5.3528,63.31,-0.2455,0.0201,0.2656,0.145066,26.983,-401.044881,-401.037583,-401.036639,-401.077579,8
13865,[O-]C(=O)C1CC[NH2+]C1,5.9092,63.63,-0.248,0.029,0.277,0.145445,26.605,-401.042072,-401.034952,-401.034008,-401.073903,8
13866,CC(C)C1=CCCC1,0.1827,84.5,-0.2239,0.0359,0.2597,0.200811,33.301,-313.098227,-313.089337,-313.088393,-313.131826,8
13867,CC(C)C1=CCOC1,1.8727,77.57,-0.2241,0.025,0.2491,0.176626,31.696,-349.014872,-349.006138,-349.005194,-349.048561,8
13868,CC(C)C1=NCCO1,1.237,72.61,-0.2396,0.0312,0.2708,0.165842,30.556,-365.094397,-365.085822,-365.084878,-365.128125,8
13869,CC(O)C1=CCCC1,1.3313,77.49,-0.2275,0.0292,0.2567,0.177189,32.093,-349.02239,-349.01376,-349.012816,-349.055677,8
13870,CC(O)C1=CCOC1,2.2786,70.08,-0.2306,0.0102,0.2407,0.153159,30.41,-384.939961,-384.931561,-384.930617,-384.973259,8
13871,CC(O)C1=NCCO1,3.0884,65.54,-0.2545,0.0193,0.2738,0.142455,29.154,-401.020457,-401.012234,-401.01129,-401.053687,8
13872,CC(C)C1CC=CC1,0.1289,82.72,-0.2336,0.0312,0.2649,0.200899,32.996,-313.0929,-313.084337,-313.083392,-313.125681,8
13873,CC(C)C1CN=CO1,1.86,71.23,-0.245,0.0262,0.2712,0.16593,30.297,-365.088405,-365.080141,-365.079197,-365.121381,8
13874,CC(O)C1CC=CC1,1.3769,75.6,-0.2356,0.0298,0.2653,0.177253,31.868,-349.019552,-349.011155,-349.010211,-349.052378,8
13875,CC(O)C1CN=CO1,2.1131,63.85,-0.2515,0.0204,0.2719,0.142753,28.765,-401.01509,-401.007261,-401.006317,-401.047496,8
13876,CC(C)C1CCC=C1,0.1214,83.76,-0.2335,0.0292,0.2626,0.200924,33.044,-313.092702,-313.084084,-313.08314,-313.125657,8
13877,CC(C)C1COC=N1,1.4206,71.72,-0.2462,0.0231,0.2693,0.165986,30.283,-365.086013,-365.077751,-365.076807,-365.118939,8
13878,CC(C)C1OCC=C1,1.4224,77.09,-0.2289,0.017,0.246,0.176577,31.593,-349.015487,-349.007007,-349.006063,-349.048565,8
13879,CC(O)C1CCC=C1,1.5297,76.44,-0.243,0.0162,0.2592,0.177476,31.763,-349.020635,-349.012235,-349.011291,-349.053594,8
13880,CC(O)C1COC=N1,1.107,64.29,-0.2524,0.014,0.2665,0.143011,28.637,-401.015096,-401.007291,-401.006347,-401.047504,8
13881,CC(O)C1OCC=C1,0.8953,69.75,-0.2285,0.0171,0.2457,0.152926,30.465,-384.941632,-384.933366,-384.932421,-384.974466,8
13882,CC(C)C1CCCC1,0.062,84.76,-0.3003,0.0807,0.381,0.224646,34.643,-314.299816,-314.290658,-314.289714,-314.334047,8
13883,CC(C)C1CCCO1,1.4708,77.86,-0.2375,0.0811,0.3186,0.200641,33.081,-350.224024,-350.215052,-350.214107,-350.25822,8
13884,CC(C)C1CCOC1,1.7146,77.7,-0.2381,0.0798,0.318,0.200797,32.979,-350.21936,-350.210415,-350.209471,-350.253265,8
13885,CC(C)C1COCO1,1.2869,70.32,-0.25,0.0796,0.3296,0.177048,31.266,-386.14551,-386.136862,-386.135917,-386.179272,8
13886,CC(C)C1OCCO1,1.0835,71.52,-0.2507,0.0907,0.3415,0.17671,31.466,-386.151852,-386.143089,-386.142144,-386.185919,8
13887,CC(O)C1CCCC1,1.4481,77.58,-0.2586,0.0741,0.3327,0.201179,33.399,-350.226462,-350.217633,-350.216689,-350.260529,8
13888,CC(O)C1CCCO1,1.8974,70.74,-0.2494,0.0781,0.3275,0.177753,31.374,-386.154154,-386.145733,-386.144789,-386.187354,8
13889,CC(O)C1CCOC1,2.8043,70.27,-0.2381,0.0625,0.3006,0.177752,31.568,-386.144756,-386.136214,-386.13527,-386.1783,8
13890,CC(O)C1COCO1,0.8072,63.37,-0.2552,0.0775,0.3327,0.153957,29.692,-422.075045,-422.066871,-422.065927,-422.108049,8
13891,CC(O)C1OCCO1,2.6236,63.51,-0.2501,0.078,0.3281,0.15359,30.003,-422.076656,-422.068275,-422.067331,-422.110224,8
13892,CC(C)C1C(C)C1C,0.1405,85.27,-0.2569,0.0766,0.3335,0.221631,38.011,-314.271967,-314.261684,-314.260739,-314.306613,8
13893,CC(C)C1C(C)C1O,1.425,78.25,-0.2445,0.0678,0.3122,0.198347,36.538,-350.196633,-350.186767,-350.185822,-350.230804,8
13894,CC(C)C1C(C)N1C,1.3329,82.01,-0.2103,0.0748,0.2851,0.20977,37.155,-330.304309,-330.294194,-330.29325,-330.338701,8
13895,CC(C)C1C(O)C1O,2.2642,70.66,-0.2341,0.0457,0.2798,0.174969,34.951,-386.120858,-386.111448,-386.110504,-386.154699,8
13896,CC(O)C1C(C)C1C,1.4519,78.27,-0.2519,0.0739,0.3258,0.198084,36.878,-350.197442,-350.187308,-350.186364,-350.23221,8
13897,CC(O)C1C(C)C1O,2.604,71.09,-0.246,0.0615,0.3075,0.175959,34.353,-386.125307,-386.11622,-386.115276,-386.158563,8
13898,CC(O)C1C(C)N1C,1.4865,75.13,-0.2153,0.073,0.2883,0.186108,36.05,-366.229833,-366.219841,-366.218897,-366.264384,8
13899,CC(O)C1C(O)C1O,2.222,63.99,-0.233,0.0498,0.2829,0.151588,33.607,-422.042879,-422.033797,-422.032853,-422.076453,8
13900,CC(=O)C1C(O)C1O,3.4859,62.79,-0.2397,-0.034,0.2057,0.128204,30.519,-420.87741,-420.869137,-420.868192,-420.910118,8
13901,CC1C(C)C1C(C)=O,2.4926,76.75,-0.2366,-0.0091,0.2276,0.175112,34.046,-349.024894,-349.015548,-349.014604,-349.058674,8
13902,CC1C(C)C1C(N)=O,3.212,73.03,-0.2414,0.0292,0.2706,0.164704,33.785,-365.095597,-365.086322,-365.085378,-365.129241,8
13903,CC1C(C)N1C(C)=O,3.4743,73.04,-0.2366,0.0193,0.2559,0.163098,33.28,-365.077193,-365.067794,-365.06685,-365.111296,8
13904,CC1C(C)N1C(N)=O,3.2025,68.92,-0.2377,0.0455,0.2832,0.15316,32.525,-381.142914,-381.13403,-381.133086,-381.176109,8
13905,CC1C([NH3+])C1C([O-])=O,6.4059,64.83,-0.2458,0.0264,0.2721,0.143082,29.932,-401.023853,-401.015831,-401.014887,-401.056145,8
13906,CC1C(N1C)C(C)=O,3.1503,73.98,-0.2281,-0.0108,0.2173,0.16247,33.546,-365.058258,-365.048725,-365.047781,-365.092908,8
13907,CC1C(N1C)C(N)=O,3.5572,69.84,-0.2296,0.0289,0.2585,0.152827,32.692,-381.132795,-381.123783,-381.122839,-381.166256,8
13908,CC1C(O)C1C(C)=O,3.3146,69.66,-0.2397,-0.0237,0.2161,0.151815,31.992,-384.953698,-384.944961,-384.944016,-384.986879,8
13909,CC1C(O)C1C(N)=O,4.5513,65.78,-0.2336,0.0152,0.2488,0.141508,31.642,-401.025329,-401.016714,-401.015769,-401.058286,8
13910,NC(=O)C1C(O)C1O,4.2133,58.52,-0.2414,0.0084,0.2498,0.11841,29.535,-436.948764,-436.940891,-436.939947,-436.980985,8
13911,NC1C([NH3+])C1C([O-])=O,5.4323,61.41,-0.2367,0.0241,0.2608,0.132279,29.339,-417.067858,-417.060034,-417.05909,-417.099912,8
13912,[NH3+]C1C(O)C1C([O-])=O,5.4403,57.74,-0.2493,0.0202,0.2694,0.119039,28.829,-436.946682,-436.938829,-436.937885,-436.978982,8
13913,N=C1OCC11CCC1,2.4983,69.25,-0.2597,0.0234,0.2831,0.143371,27.141,-363.850733,-363.843522,-363.842578,-363.88245,8
13914,N=C1OCC11CCN1,1.4128,65.56,-0.2359,0.0153,0.2512,0.132283,26.393,-379.893313,-379.886255,-379.885311,-379.924787,8
13915,N=C1OCC11CCO1,2.8319,62.16,-0.258,0.0048,0.2628,0.119387,25.549,-399.77148,-399.764467,-399.763523,-399.803212,8
13916,N=C1OCC11COC1,2.4285,61.94,-0.2589,0.0113,0.2702,0.119549,25.336,-399.766639,-399.759651,-399.758706,-399.798324,8
13917,C1CC2(C1)CCC2=O,2.5983,72.14,-0.2329,-0.0193,0.2136,0.153781,28.501,-347.805329,-347.797695,-347.796751,-347.838268,8
13918,O=C1CCC11CCO1,3.2576,65.12,-0.2287,-0.0323,0.1964,0.129851,26.896,-383.725911,-383.71852,-383.717576,-383.758264,8
13919,C1CC2(C1=O)COC2,3.1724,64.87,-0.2433,-0.0338,0.2095,0.129835,26.714,-383.721169,-383.713676,-383.712732,-383.754727,8
13920,C1CC2(C1)C(=O)CN2,2.5089,68.76,-0.2367,-0.023,0.2137,0.142605,27.763,-363.84598,-363.838635,-363.837691,-363.877734,8
13921,C1C(=O)C2(N1)COC2,2.9963,61.56,-0.248,-0.0366,0.2114,0.11861,26.023,-399.76069,-399.753515,-399.752571,-399.792557,8
13922,C1CC2(C1)C(=O)CO2,1.1069,65.27,-0.2515,-0.0308,0.2207,0.129942,26.827,-383.728097,-383.720878,-383.719934,-383.759837,8
13923,C1C(=O)C2(O1)COC2,1.8526,58.11,-0.2565,-0.0453,0.2112,0.105936,25.097,-419.641382,-419.634338,-419.633394,-419.673191,8
13924,C1CC2(C1)CNC2=O,3.4403,68.84,-0.2417,0.0365,0.2782,0.14332,27.698,-363.87468,-363.867211,-363.866267,-363.906673,8
13925,O=C1NCC11CCO1,3.7863,61.82,-0.2336,0.0153,0.2488,0.119425,26.062,-399.795161,-399.787907,-399.786963,-399.827188,8
13926,C1C2(COC2)C(=O)N1,4.0841,61.61,-0.2498,0.0209,0.2706,0.119519,25.872,-399.790369,-399.783098,-399.782154,-399.822482,8
13927,C1CC2(C1)COC2=O,4.0619,64.08,-0.2668,0.0095,0.2763,0.131471,26.083,-383.75558,-383.748531,-383.747587,-383.787164,8
13928,O=C1OCC11CCN1,3.1401,60.67,-0.2395,-0.0022,0.2373,0.120319,25.357,-399.796761,-399.789864,-399.78892,-399.828127,8
13929,O=C1OCC11CCO1,4.343,57.17,-0.257,-0.0123,0.2447,0.107489,24.485,-419.674655,-419.667808,-419.666863,-419.706269,8
13930,C1C2(CO1)COC2=O,3.2823,57.02,-0.2666,-0.0071,0.2595,0.107643,24.257,-419.670101,-419.66327,-419.662326,-419.70172,8
13931,CC1CCC11CCC1,0.1045,81.79,-0.2644,0.0865,0.3509,0.201057,31.968,-313.056163,-313.048012,-313.047067,-313.088395,8
13932,CC1CCC11CCO1,1.4912,74.58,-0.2348,0.0773,0.3121,0.177166,30.395,-348.984747,-348.976729,-348.975785,-349.01726,8
13933,CC1CCC11COC1,1.9716,74.29,-0.2409,0.0691,0.31,0.177167,30.202,-348.974529,-348.966481,-348.965536,-349.007252,8
13934,CC1COC11CCC1,1.6463,74.4,-0.2361,0.0774,0.3135,0.177119,30.352,-348.983979,-348.975975,-348.975031,-349.016823,8
13935,CC1COC11COC1,2.5675,67.1,-0.2476,0.0673,0.3149,0.153336,28.562,-384.900518,-384.892706,-384.891762,-384.933256,8
13936,CC1OCC11CCC1,1.7974,74.4,-0.2397,0.0761,0.3158,0.177152,30.267,-348.979557,-348.971555,-348.970611,-349.012091,8
13937,CC1OCC11CCO1,2.3469,67.35,-0.2452,0.0694,0.3147,0.153247,28.709,-384.905903,-384.898104,-384.89716,-384.938378,8
13938,CC1OCC11COC1,0.3026,67.09,-0.2507,0.0585,0.3092,0.153302,28.471,-384.89733,-384.889508,-384.888563,-384.930052,8
13939,CN1CCC12COC2,1.8993,71.46,-0.2139,0.0712,0.285,0.165453,29.32,-365.012173,-365.00429,-365.003346,-365.044536,8
13940,OC1CCC11CCC1,1.4057,74.46,-0.2476,0.0747,0.3223,0.177704,30.704,-348.982972,-348.975099,-348.974154,-349.014994,8
13941,OC1CCC11CCO1,1.4875,67.61,-0.2364,0.0648,0.3012,0.153614,29.245,-384.910305,-384.902491,-384.901547,-384.942655,8
13942,OC1CCC11COC1,3.1866,67.42,-0.2382,0.0654,0.3035,0.153734,28.993,-384.900087,-384.892305,-384.891361,-384.932403,8
13943,OC1CNC11COC1,2.4912,63.68,-0.236,0.0578,0.2938,0.142577,28.12,-400.941503,-400.933965,-400.933021,-400.973614,8
13944,OC1COC11CCC1,2.2294,67.7,-0.239,0.0619,0.3009,0.153484,29.257,-384.907711,-384.899919,-384.898975,-384.940015,8
13945,OC1COC11COC1,3.5408,60.42,-0.2459,0.0548,0.3006,0.129633,27.475,-420.823407,-420.815794,-420.81485,-420.855804,8
13946,C#CCC12CC1CC2,0.7125,77.3,-0.2487,0.0532,0.3019,0.153328,29.997,-310.607215,-310.599412,-310.598468,-310.639489,8
13947,C#CCC12CC1CO2,1.304,69.5,-0.2354,0.0475,0.2828,0.129171,28.482,-346.524383,-346.516864,-346.51592,-346.556349,8
13948,C#CCC12CC1OC2,1.4108,69.71,-0.2351,0.0449,0.28,0.12918,28.451,-346.519704,-346.512142,-346.511198,-346.551912,8
13949,C#CCC12CCC1N2,1.6736,73.65,-0.2498,0.0522,0.302,0.141961,29.137,-326.651537,-326.64388,-326.642936,-326.683714,8
13950,C#CCC12CCC1O2,2.0287,70.0,-0.2523,0.0471,0.2994,0.128948,28.633,-346.531813,-346.524217,-346.523273,-346.563946,8
13951,N#CCC12CC1CC2,4.0854,72.33,-0.2693,0.0329,0.3021,0.14315,27.869,-326.716165,-326.708746,-326.707802,-326.748248,8
13952,N#CCC12CC1CO2,2.7071,64.69,-0.251,0.0266,0.2776,0.118914,26.387,-362.631887,-362.624728,-362.623783,-362.663752,8
13953,N#CCC12CC1OC2,3.0625,64.9,-0.2505,0.0238,0.2743,0.11894,26.353,-362.627555,-362.620368,-362.619424,-362.65958,8
13954,N#CCC12CCC1N2,4.421,68.72,-0.269,0.0313,0.3003,0.131755,27.02,-342.760174,-342.752894,-342.75195,-342.792196,8
13955,N#CCC12CCC1O2,4.86,65.12,-0.2688,0.0253,0.2941,0.118684,26.548,-362.639246,-362.632019,-362.631075,-362.671217,8
13956,N#CCC12CN1CC2,2.9805,68.34,-0.2506,0.0252,0.2757,0.131523,26.975,-342.754213,-342.746941,-342.745997,-342.786283,8
13957,N=COC12CC1CC2,3.1905,70.99,-0.2559,0.0227,0.2786,0.142266,28.019,-363.826407,-363.818871,-363.817926,-363.858735,8
13958,N=COC12CC1OC2,2.73,63.5,-0.2455,0.0127,0.2582,0.118001,26.544,-399.736396,-399.729102,-399.728157,-399.768535,8
13959,O=CCC12CC1CC2,2.7075,72.76,-0.2398,-0.0203,0.2195,0.153192,28.832,-347.78595,-347.778129,-347.777185,-347.818992,8
13960,O=CCC12CC1CO2,3.2087,65.47,-0.2387,-0.0233,0.2154,0.128927,27.437,-383.701786,-383.694148,-383.693204,-383.734821,8
13961,O=CCC12CC1OC2,2.1121,65.36,-0.2373,-0.0286,0.2087,0.129041,27.305,-383.698113,-383.690542,-383.689598,-383.731013,8
13962,O=CCC12CCC1N2,2.9027,69.09,-0.2418,-0.0218,0.22,0.141956,27.925,-363.830246,-363.822588,-363.821644,-363.863171,8
13963,O=CCC12CCC1O2,2.8747,65.43,-0.2479,-0.0276,0.2203,0.128763,27.539,-383.710848,-383.703202,-383.702258,-383.743784,8
13964,O=CCC12CN1CC2,2.0859,68.79,-0.2422,-0.0274,0.2148,0.141576,27.933,-363.823933,-363.816259,-363.815315,-363.856935,8
13965,O=CNC12CC1CC2,3.6092,69.96,-0.2395,0.0278,0.2672,0.142994,27.977,-363.857547,-363.850082,-363.849138,-363.889753,8
13966,O=CNC12CC1OC2,3.1093,62.38,-0.2351,0.0184,0.2534,0.118736,26.495,-399.769027,-399.761794,-399.760849,-399.801116,8
13967,O=COC12CC1CC2,3.8612,66.02,-0.2647,0.0039,0.2686,0.130066,27.021,-383.729377,-383.722046,-383.721102,-383.761382,8
13968,O=COC12CC1OC2,2.4418,58.66,-0.2531,-0.007,0.2461,0.105765,25.554,-419.638812,-419.631707,-419.630763,-419.670687,8
13969,CC#CC12CC1CC2,0.2701,83.91,-0.2168,0.0474,0.2642,0.15338,30.184,-310.622684,-310.614349,-310.613405,-310.657172,8
13970,CC#CC12CC1CO2,1.8227,76.78,-0.2199,0.0248,0.2447,0.129139,28.651,-346.535435,-346.527391,-346.526447,-346.569475,8
13971,CC#CC12CC1OC2,1.8452,76.01,-0.2225,0.0382,0.2608,0.129238,28.641,-346.535539,-346.527468,-346.526524,-346.569963,8
13972,CC#CC12CCC1N2,1.4647,80.04,-0.2287,0.04,0.2687,0.141972,29.264,-326.663266,-326.655108,-326.654164,-326.697601,8
13973,CC#CC12CCC1O2,2.0499,76.46,-0.2311,0.0287,0.2597,0.129025,28.751,-346.544145,-346.536083,-346.535139,-346.577801,8
13974,CC#CC12CN1CC2,1.5764,80.07,-0.2224,0.0278,0.2502,0.141741,29.261,-326.658603,-326.650435,-326.649491,-326.692786,8
13975,CCCC12CC1CC2,0.254,82.63,-0.2416,0.0882,0.3298,0.200619,32.607,-313.051717,-313.043118,-313.042174,-313.085038,8
13976,CCCC12CC1CO2,1.4816,75.68,-0.2283,0.0821,0.3104,0.176505,31.138,-348.969556,-348.961196,-348.960252,-349.002761,8
13977,CCCC12CC1OC2,1.9378,75.02,-0.2284,0.0746,0.303,0.176523,31.07,-348.964943,-348.95659,-348.955646,-348.998156,8
13978,CCCC12CCC1O2,1.7341,75.47,-0.2435,0.0856,0.3292,0.176296,31.265,-348.978221,-348.969802,-348.968857,-349.011546,8
13979,CCOC12CC1CC2,0.812,76.06,-0.2401,0.0981,0.3382,0.176417,31.195,-348.970338,-348.961992,-348.961048,-349.003521,8
13980,CCOC12CC1OC2,2.1991,68.59,-0.2321,0.0749,0.307,0.152246,29.698,-384.881475,-384.873367,-384.872422,-384.914542,8
13981,COCC12CC1CC2,1.1551,76.27,-0.241,0.0886,0.3295,0.176866,30.778,-348.963976,-348.955636,-348.954692,-348.997088,8
13982,COCC12CC1CO2,1.3479,68.86,-0.2306,0.0733,0.3039,0.152658,29.356,-384.879429,-384.871288,-384.870343,-384.912573,8
13983,COCC12CC1OC2,2.722,68.84,-0.2293,0.0798,0.3091,0.152766,29.249,-384.877367,-384.869281,-384.868337,-384.91037,8
13984,COCC12CCC1N2,0.8502,72.56,-0.2472,0.089,0.3362,0.165584,29.915,-365.008523,-365.000347,-364.999403,-365.041526,8
13985,COCC12CCC1O2,1.5154,68.9,-0.2492,0.0797,0.3289,0.152512,29.463,-384.888721,-384.880562,-384.879617,-384.921834,8
13986,COCC12CN1CC2,1.0419,72.38,-0.2323,0.0722,0.3045,0.165303,29.875,-365.001626,-364.993407,-364.992463,-365.034877,8
13987,OCCC12CC1CC2,1.1592,75.23,-0.2455,0.0809,0.3264,0.177251,31.325,-348.971819,-348.963448,-348.962504,-349.004938,8
13988,OCCC12CC1CO2,1.951,68.1,-0.2331,0.0773,0.3104,0.153288,29.827,-384.889714,-384.881641,-384.880696,-384.922588,8
13989,OCCC12CC1OC2,2.1308,67.73,-0.2316,0.0735,0.3051,0.153141,29.783,-384.884901,-384.876786,-384.875841,-384.917873,8
13990,OCCC12CCC1N2,1.5381,71.49,-0.245,0.0804,0.3254,0.166124,30.385,-365.016874,-365.008708,-365.007764,-365.049887,8
13991,OCCC12CCC1O2,1.7075,67.94,-0.2472,0.077,0.3242,0.153015,29.966,-384.898349,-384.890197,-384.889253,-384.931416,8
13992,OCCC12CN1CC2,2.8278,71.35,-0.2293,0.076,0.3054,0.165697,30.399,-365.010262,-365.002047,-365.001103,-365.04332,8
13993,C#CC1CC11CCC1,0.8935,79.13,-0.2374,0.0476,0.285,0.153075,30.345,-310.612474,-310.604588,-310.603644,-310.644684,8
13994,C#CC1CC11CCO1,1.4544,71.89,-0.2253,0.0461,0.2714,0.129094,28.797,-346.534115,-346.526457,-346.525513,-346.566185,8
13995,C#CC1CC11COC1,1.6249,71.53,-0.2443,0.0384,0.2827,0.129301,28.499,-346.528495,-346.520842,-346.519898,-346.560619,8
13996,C#CC1NC11CCC1,1.8278,75.64,-0.2401,0.0354,0.2755,0.141768,29.427,-326.653652,-326.645972,-326.645028,-326.685635,8
13997,C#CC1NC11COC1,1.764,68.14,-0.2477,0.0247,0.2723,0.117839,27.652,-362.568295,-362.560811,-362.559867,-362.600289,8
13998,C#CC1OC11CCC1,1.8448,71.69,-0.2572,0.0186,0.2759,0.128954,28.717,-346.538079,-346.53049,-346.529546,-346.570003,8
13999,C#CC1OC11COC1,1.516,64.28,-0.2575,0.0078,0.2654,0.105077,26.917,-382.451593,-382.444214,-382.443269,-382.483501,8
14000,N#CC1CC11CCC1,4.2881,73.53,-0.2792,0.0279,0.3071,0.142985,28.12,-326.720924,-326.713434,-326.71249,-326.752951,8
14001,N#CC1CC11CCO1,3.4509,66.55,-0.2505,0.0263,0.2768,0.118959,26.586,-362.642043,-362.634781,-362.633836,-362.673928,8
14002,N#CC1CC11COC1,3.9167,66.13,-0.2611,0.018,0.2792,0.119126,26.325,-362.635433,-362.628157,-362.627212,-362.667415,8
14003,N#CC1NC11CCC1,4.9864,70.1,-0.269,0.0141,0.2831,0.131533,27.314,-342.760379,-342.753066,-342.752122,-342.792196,8
14004,N#CC1NC11COC1,4.3207,62.8,-0.267,0.0029,0.2698,0.10752,25.587,-378.67347,-378.66634,-378.665395,-378.705321,8
14005,N#CC1OC11CCC1,4.0774,66.28,-0.2909,-0.0044,0.2865,0.118652,26.646,-362.642656,-362.635424,-362.63448,-362.674419,8
14006,N#CC1OC11COC1,2.8875,59.07,-0.2742,-0.0164,0.2578,0.094714,24.882,-398.554415,-398.547385,-398.546441,-398.58616,8
14007,O=CC1CC11CCC1,3.4788,74.31,-0.2428,-0.0152,0.2275,0.153267,29.058,-347.792638,-347.784832,-347.783888,-347.825159,8
14008,O=CC1CC11CCO1,3.4875,67.37,-0.2371,-0.0208,0.2163,0.129202,27.527,-383.713146,-383.705547,-383.704603,-383.745671,8
14009,O=CC1CC11COC1,2.6741,66.7,-0.2511,-0.0264,0.2247,0.129407,27.264,-383.707903,-383.700324,-383.69938,-383.740354,8
14010,O=CC1NC11CCC1,3.4489,70.26,-0.2453,-0.0265,0.2188,0.141883,28.275,-363.834472,-363.826834,-363.82589,-363.866868,8
14011,O=CC1NC11COC1,2.5434,62.98,-0.2542,-0.0357,0.2185,0.117914,26.524,-399.748806,-399.741368,-399.740423,-399.781152,8
14012,O=CC1OC11CCC1,2.94,66.59,-0.2578,-0.0403,0.2174,0.128997,27.598,-383.717477,-383.709929,-383.708984,-383.749807,8
14013,O=CC1OC11COC1,1.1652,59.39,-0.2664,-0.0507,0.2157,0.105041,25.844,-419.63046,-419.623105,-419.622161,-419.662751,8
14014,C1CC2(C1)CN2C=O,3.7417,70.67,-0.2488,0.0026,0.2515,0.142064,27.946,-363.845469,-363.837863,-363.836919,-363.877736,8
14015,C1C2(N1C=O)COC2,1.9121,63.2,-0.2612,-0.0101,0.2511,0.118179,26.166,-399.759235,-399.751834,-399.75089,-399.791515,8
14016,CCC1CC11CCC1,0.1125,83.1,-0.2523,0.0922,0.3444,0.200261,32.926,-313.052603,-313.043872,-313.042928,-313.086115,8
14017,CCC1CC11CCO1,1.6303,75.81,-0.2203,0.0826,0.3029,0.176333,31.37,-348.974515,-348.966017,-348.965073,-349.007864,8
14018,CCC1CC11COC1,1.9416,75.55,-0.2392,0.0721,0.3114,0.176555,31.09,-348.970041,-348.961579,-348.960635,-349.00332,8
14019,CCC1NC11COC1,1.9712,72.18,-0.2416,0.0618,0.3034,0.165184,30.299,-365.01487,-365.00656,-365.005616,-365.048048,8
14020,CCC1OC11CCC1,1.7134,75.88,-0.2536,0.0789,0.3324,0.176265,31.397,-348.984993,-348.976564,-348.97562,-349.018174,8
14021,CCC1OC11COC1,2.0148,68.46,-0.2523,0.0704,0.3227,0.152434,29.605,-384.899816,-384.891607,-384.890663,-384.932894,8
14022,CCN1CC12COC2,1.882,72.54,-0.2346,0.0693,0.3039,0.164743,30.184,-365.006909,-364.998677,-364.997733,-365.039822,8
14023,COC1CC11CCC1,1.1219,75.89,-0.2327,0.0789,0.3116,0.176365,31.259,-348.964881,-348.956481,-348.955537,-348.99787,8
14024,COC1CC11CCO1,1.454,68.62,-0.2146,0.0696,0.2842,0.152355,29.746,-384.885285,-384.877071,-384.876127,-384.918272,8
14025,COC1CC11COC1,1.4893,68.59,-0.236,0.0747,0.3106,0.152696,29.408,-384.881342,-384.873189,-384.872245,-384.914245,8
14026,OCC1CC11CCC1,1.2528,75.68,-0.2539,0.0714,0.3253,0.177003,31.543,-348.973339,-348.964918,-348.963974,-349.006562,8
14027,OCC1CC11CCO1,0.4763,68.12,-0.2233,0.0665,0.2898,0.153143,30.009,-384.895847,-384.887648,-384.886704,-384.928834,8
14028,OCC1CC11COC1,2.9989,68.3,-0.2364,0.0668,0.3032,0.153342,29.684,-384.890251,-384.882119,-384.881175,-384.923106,8
14029,OCC1NC11CCC1,2.4479,71.99,-0.242,0.0754,0.3174,0.16612,30.437,-365.020726,-365.012609,-365.011665,-365.053661,8
14030,OCC1NC11COC1,1.46,64.63,-0.2479,0.0543,0.3022,0.142241,28.659,-400.936179,-400.928274,-400.92733,-400.969025,8
14031,OCC1OC11CCC1,2.2008,68.3,-0.2587,0.0657,0.3244,0.153228,29.836,-384.905397,-384.897353,-384.896408,-384.938241,8
14032,OCC1OC11COC1,0.4298,61.03,-0.2583,0.0617,0.32,0.129297,28.084,-420.819744,-420.811898,-420.810954,-420.852534,8
14033,C1CC2(C1)CC=CC2,0.1074,79.05,-0.234,0.03,0.2639,0.178985,28.682,-311.872566,-311.865395,-311.864451,-311.903926,8
14034,C1CC2(C1)CN=CO2,1.918,67.71,-0.2435,0.0261,0.2696,0.144082,25.989,-363.870926,-363.864109,-363.863165,-363.90235,8
14035,C1CC2(CC=CC2)O1,1.6596,72.16,-0.2386,0.0282,0.2668,0.154819,27.235,-347.80009,-347.79298,-347.792036,-347.83194,8
14036,C1C=CCC12COC2,1.8879,71.72,-0.2427,0.0212,0.2639,0.15517,26.832,-347.791647,-347.784548,-347.783604,-347.823871,8
14037,C1C2(COC2)OC=N1,0.2397,60.49,-0.2568,0.0148,0.2716,0.120165,24.215,-399.786514,-399.779873,-399.778929,-399.818009,8
14038,C1CC2(C1)CCC=C2,0.1406,80.51,-0.2301,0.0294,0.2595,0.179129,28.81,-311.87388,-311.866606,-311.865662,-311.905406,8
14039,C1CC2(C1)COC=N2,1.3834,68.48,-0.2428,0.0217,0.2645,0.14422,25.963,-363.867679,-363.860816,-363.859872,-363.899315,8
14040,C1CC2(C1)C=CCO2,1.2983,74.15,-0.225,0.0182,0.2432,0.154826,27.409,-347.799918,-347.79291,-347.791966,-347.831108,8
14041,C1CC2(CCC=C2)O1,1.7025,73.39,-0.2357,0.0151,0.2508,0.155243,27.158,-347.801268,-347.794143,-347.793199,-347.833145,8
14042,C1CC2(COC2)C=C1,2.0297,72.86,-0.2417,0.0172,0.2589,0.155316,26.95,-347.793127,-347.785956,-347.785012,-347.825349,8
14043,C1C2(CO1)COC=N2,2.0396,61.1,-0.2525,0.0105,0.263,0.120425,24.138,-399.785028,-399.778372,-399.777428,-399.816618,8
14044,C1C=CC2(O1)COC2,2.6435,66.47,-0.2384,0.0062,0.2445,0.131035,25.584,-383.716764,-383.709921,-383.708977,-383.748149,8
14045,C1CCC2(C1)CCC2,0.0734,80.83,-0.28,0.0772,0.3572,0.202838,30.329,-313.080109,-313.072311,-313.071367,-313.113266,8
14046,C1CC2(C1)CCCO2,1.4086,74.57,-0.2337,0.0813,0.315,0.17896,28.785,-349.008299,-349.000923,-348.999979,-349.040127,8
14047,C1CC2(C1)CCOC2,1.5721,74.01,-0.2418,0.0795,0.3213,0.179068,28.607,-348.999261,-348.991724,-348.99078,-349.0318,8
14048,C1CC2(C1)COCO2,1.136,67.34,-0.247,0.0844,0.3314,0.155162,27.043,-384.930212,-384.923067,-384.922123,-384.962,8
14049,C1CCC2(C1)CCO2,1.5243,73.99,-0.2357,0.0778,0.3135,0.178888,28.787,-349.008301,-349.000703,-348.999758,-349.041033,8
14050,C1CC2(CCOC2)O1,2.348,66.97,-0.2436,0.0752,0.3187,0.155049,27.086,-384.925807,-384.918486,-384.917542,-384.958245,8
14051,C1CCC2(C1)COC2,2.0159,73.45,-0.2412,0.0653,0.3065,0.179191,28.451,-348.998917,-348.991346,-348.990402,-349.031693,8
14052,C1CC2(COC2)OC1,2.7231,67.14,-0.244,0.0677,0.3116,0.155127,26.995,-384.925144,-384.917928,-384.916984,-384.957197,8
14053,C1COCC12COC2,1.7878,66.63,-0.2465,0.0615,0.308,0.155484,26.673,-384.917015,-384.909736,-384.908792,-384.949637,8
14054,C1C2(CO1)COCO2,1.3935,60.01,-0.2531,0.062,0.3151,0.131336,25.241,-420.84623,-420.83927,-420.838325,-420.878122,8
14055,CC1C(C)C11CCC1,0.034,82.57,-0.2475,0.0852,0.3327,0.199763,33.688,-313.053557,-313.044576,-313.043632,-313.086963,8
14056,CC1C(C)C11CCO1,1.6215,75.29,-0.2169,0.0743,0.2912,0.175865,32.139,-348.975868,-348.967078,-348.966134,-349.009139,8
14057,CC1C(C)C11COC1,2.0284,75.09,-0.2378,0.0704,0.3082,0.176189,31.811,-348.971112,-348.962428,-348.961484,-349.00417,8
14058,CC1C(O)C11CCC1,1.3391,75.45,-0.2403,0.0677,0.308,0.176354,32.324,-348.97707,-348.968446,-348.967502,-349.010015,8
14059,CC1C(O)C11CCO1,1.53,68.17,-0.2206,0.0604,0.281,0.15253,30.719,-384.898213,-384.889868,-384.888924,-384.930898,8
14060,CC1C(O)C11COC1,3.1277,68.05,-0.2384,0.0626,0.301,0.152825,30.395,-384.893947,-384.885675,-384.884731,-384.926518,8
14061,CC1N(C)C11COC1,2.0851,71.91,-0.2268,0.0699,0.2967,0.164186,31.063,-365.006267,-364.997741,-364.996797,-365.039113,8
14062,OC1C(O)C11CCC1,1.7012,68.22,-0.2254,0.0531,0.2784,0.153259,30.562,-384.898806,-384.890731,-384.889787,-384.931246,8
14063,OC1C(O)C11CCO1,1.7347,60.77,-0.2168,0.0381,0.2549,0.129195,29.129,-420.817636,-420.809733,-420.808789,-420.849951,8
14064,OC1C(O)C11COC1,3.2344,60.84,-0.2354,0.0421,0.2776,0.129528,28.744,-420.814289,-420.80647,-420.805526,-420.846511,8
14065,CC1CC11CCC1=O,2.9452,74.07,-0.2336,-0.0154,0.2182,0.152789,30.04,-347.809434,-347.801355,-347.800411,-347.842032,8
14066,CC1CC11CNC1=O,3.6359,70.1,-0.2443,0.0358,0.2801,0.142026,29.385,-363.874857,-363.86674,-363.865796,-363.907734,8
14067,CC1CC11COC1=N,2.7398,70.61,-0.2538,0.0271,0.2809,0.142272,28.744,-363.851389,-363.843703,-363.842759,-363.88332,8
14068,CC1CC11COC1=O,4.411,65.55,-0.2686,0.0098,0.2784,0.13041,27.624,-383.756411,-383.748898,-383.747954,-383.788263,8
14069,CC1CC11NCC1=O,2.4559,70.64,-0.2312,-0.0215,0.2097,0.141377,29.369,-363.845041,-363.837072,-363.836128,-363.87747,8
14070,CC1CC11OCC1=O,1.4768,67.27,-0.2458,-0.0289,0.2169,0.128636,28.496,-383.724238,-383.716446,-383.715502,-383.756452,8
14071,CC1NC11CCC1=O,2.0863,70.9,-0.2425,-0.0281,0.2145,0.141549,29.146,-363.852771,-363.844885,-363.843941,-363.885087,8
14072,CC1NC11CNC1=O,2.7296,66.72,-0.2483,0.0224,0.2707,0.130846,28.502,-379.918638,-379.91075,-379.909806,-379.951014,8
14073,CC1NC11COC1=N,1.6546,67.31,-0.2551,0.0135,0.2686,0.130958,27.916,-379.89532,-379.887776,-379.886832,-379.927151,8
14074,CC1NC11COC1=O,3.2883,62.36,-0.2707,-0.0045,0.2662,0.119046,26.8,-399.799014,-399.791647,-399.790703,-399.830758,8
14075,CC1OC11CCC1=O,3.4889,66.71,-0.2414,-0.037,0.2044,0.12852,28.558,-383.731504,-383.723694,-383.72275,-383.763803,8
14076,CC1OC11CNC1=N,3.9265,67.88,-0.2363,0.0155,0.2517,0.129965,28.812,-379.891777,-379.883997,-379.883053,-379.923728,8
14077,CC1OC11CNC1=O,4.2375,62.86,-0.2473,0.0124,0.2597,0.117861,27.874,-399.797873,-399.790107,-399.789163,-399.830062,8
14078,CC1OC11COC1=N,3.0329,63.62,-0.2692,0.0028,0.272,0.117892,27.296,-399.774251,-399.766782,-399.765838,-399.806052,8
14079,CC1OC11COC1=O,4.3344,58.54,-0.2736,-0.0154,0.2582,0.10601,26.196,-419.677586,-419.670296,-419.669352,-419.709286,8
14080,CN1CC11CCC1=O,3.7958,70.89,-0.2289,-0.0265,0.2025,0.140944,29.093,-363.83692,-363.829059,-363.828114,-363.869226,8
14081,CN1CC11CNC1=O,4.6036,66.98,-0.2331,0.0231,0.2563,0.130228,28.418,-379.902975,-379.895171,-379.894227,-379.935092,8
14082,CN1CC11COC1=N,3.4547,67.67,-0.2456,0.0148,0.2603,0.130289,27.827,-379.879379,-379.871879,-379.870934,-379.911091,8
14083,CN1CC11COC1=O,4.9153,62.51,-0.2525,-0.0031,0.2494,0.118414,26.741,-399.783864,-399.776532,-399.775587,-399.81549,8
14084,OC1CC11CCC1=O,2.8257,66.82,-0.2356,-0.018,0.2177,0.12903,28.885,-383.72988,-383.722038,-383.721094,-383.762256,8
14085,OC1CC11CNC1=O,3.2303,62.95,-0.2453,0.0316,0.2769,0.1185,28.114,-399.795286,-399.787557,-399.786612,-399.827435,8
14086,OC1CC11COC1=N,2.8756,63.44,-0.2559,0.024,0.2799,0.118596,27.535,-399.771846,-399.764432,-399.763488,-399.803542,8
14087,OC1CC11COC1=O,4.7098,58.45,-0.2686,0.0066,0.2752,0.106683,26.43,-419.676387,-419.669136,-419.668191,-419.70802,8
14088,OC1CC11NCC1=O,2.6924,63.5,-0.242,-0.0289,0.2131,0.118251,27.483,-399.768051,-399.760734,-399.75979,-399.799711,8
14089,OC1CC11OCC1=O,1.3444,60.06,-0.2492,-0.0376,0.2116,0.105096,27.069,-419.643973,-419.636634,-419.635689,-419.675664,8
14090,CC1CC11CCC1C,0.1157,82.46,-0.2561,0.0906,0.3468,0.199721,33.69,-313.05598,-313.047177,-313.046233,-313.089007,8
14091,CC1CC11CCC1O,1.5003,75.29,-0.2495,0.0776,0.3271,0.176601,32.262,-348.9829,-348.974502,-348.973557,-349.015406,8
14092,CC1CC11COC1C,1.8124,75.12,-0.2379,0.0797,0.3175,0.175938,31.953,-348.978513,-348.969964,-348.96902,-349.011359,8
14093,CC1CC11OCC1C,1.6757,75.26,-0.2213,0.0825,0.3038,0.175812,32.082,-348.978215,-348.96959,-348.968646,-349.011305,8
14094,CC1CC11OCC1O,2.28,68.69,-0.2246,0.0625,0.2872,0.152249,30.907,-384.900995,-384.892623,-384.891678,-384.933727,8
14095,CC1CCC11CC1O,1.182,75.25,-0.2469,0.0792,0.3261,0.176188,32.402,-348.977461,-348.968927,-348.967982,-349.010599,8
14096,CC1COC11CC1O,1.5334,68.09,-0.224,0.067,0.291,0.152252,30.835,-384.898966,-384.890697,-384.889753,-384.931717,8
14097,CC1NC11CCC1O,1.4474,71.82,-0.2379,0.0713,0.3092,0.16534,31.435,-365.02851,-365.020265,-365.019321,-365.06087,8
14098,CC1NC11COC1C,2.0237,71.73,-0.241,0.0682,0.3092,0.164518,31.192,-365.023229,-365.014799,-365.013855,-365.056014,8
14099,CC1OC11CCC1C,1.7304,75.23,-0.2509,0.0788,0.3297,0.175682,32.188,-348.988462,-348.979899,-348.978955,-349.02125,8
14100,CC1OC11CCC1O,1.9511,68.45,-0.2503,0.0601,0.3104,0.152157,31.027,-384.912506,-384.904168,-384.903224,-384.945049,8
14101,CC1OC11COC1C,1.9261,68.04,-0.2499,0.078,0.3279,0.151711,30.522,-384.908305,-384.89996,-384.899016,-384.94103,8
14102,CC1OCC11CC1O,2.9015,68.08,-0.2383,0.0715,0.3099,0.15239,30.68,-384.89968,-384.891453,-384.890509,-384.932261,8
14103,CC1OCC11CN1C,1.8546,71.97,-0.2339,0.0771,0.3109,0.164248,30.968,-365.012105,-365.003779,-365.002835,-365.044656,8
14104,CN1CC11CCC1O,2.7418,72.05,-0.2385,0.0805,0.319,0.165235,30.845,-365.018986,-365.01098,-365.010036,-365.051045,8
14105,OC1CC11CCC1O,1.4162,68.24,-0.2471,0.0759,0.323,0.153064,31.0,-384.904806,-384.896711,-384.895766,-384.937035,8
14106,OC1CC11OCC1O,1.4181,60.9,-0.2393,0.0544,0.2937,0.129128,29.183,-420.82395,-420.816206,-420.815262,-420.855963,8
14107,CC(=O)C12CC1CC2,2.7936,73.14,-0.2365,-0.0109,0.2256,0.153245,29.542,-347.803218,-347.795342,-347.794398,-347.835608,8
14108,CC(=O)C12CC1CO2,2.2262,66.18,-0.2397,-0.022,0.2177,0.128877,28.119,-383.718349,-383.710665,-383.709721,-383.750652,8
14109,CC(=O)C12CC1OC2,1.8846,65.84,-0.2439,-0.0206,0.2233,0.12905,28.013,-383.715667,-383.708041,-383.707097,-383.747879,8
14110,CC(=O)C12CCC1N2,2.6607,69.34,-0.2389,-0.0171,0.2218,0.141816,28.713,-363.846124,-363.838331,-363.837387,-363.878553,8
14111,CC(=O)C12CCC1O2,2.1892,65.94,-0.2498,-0.0277,0.2221,0.128682,28.249,-383.725313,-383.717564,-383.71662,-383.757679,8
14112,CC(=O)C12CN1CC2,2.4103,69.15,-0.2388,-0.0223,0.2165,0.141692,28.66,-363.839059,-363.831354,-363.83041,-363.871186,8
14113,NC(=O)C12CC1CC2,3.3484,69.16,-0.2402,0.026,0.2662,0.143184,29.066,-363.873877,-363.866266,-363.865322,-363.905763,8
14114,NC(=O)C12CC1CO2,2.6624,62.06,-0.2414,0.0163,0.2577,0.118966,27.59,-399.791497,-399.784114,-399.78317,-399.823163,8
14115,NC(=O)C12CC1OC2,3.0254,61.79,-0.2456,0.016,0.2616,0.118845,27.644,-399.78564,-399.778199,-399.777255,-399.817503,8
14116,NC(=O)C12CCC1N2,2.9241,65.31,-0.2396,0.0186,0.2582,0.131889,28.095,-379.919561,-379.912151,-379.911207,-379.951265,8
14117,NC(=O)C12CCC1O2,2.3369,61.76,-0.2506,0.0076,0.2582,0.118777,27.655,-399.798035,-399.790674,-399.789729,-399.82969,8
14118,NC(=O)C12CN1CC2,2.4864,64.8,-0.2405,0.0173,0.2578,0.131884,27.811,-379.910993,-379.903698,-379.902753,-379.942597,8
14119,[O-]C(=O)C12CC1C[NH2+]2,4.9435,61.61,-0.254,0.003,0.257,0.12044,25.822,-399.794593,-399.787808,-399.786864,-399.825691,8
14120,[O-]C(=O)C12CC1[NH2+]C2,13.1766,62.61,-0.1795,-0.0181,0.1614,0.119887,26.27,-399.730154,-399.723043,-399.722099,-399.761907,8
14121,CC(C)C12CC1CC2,0.3355,81.74,-0.2426,0.084,0.3266,0.200103,33.32,-313.051614,-313.043004,-313.042059,-313.084457,8
14122,CC(C)C12CC1CO2,1.5391,74.73,-0.229,0.0841,0.313,0.176162,31.768,-348.970026,-348.961714,-348.96077,-349.002529,8
14123,CC(C)C12CC1OC2,1.944,74.17,-0.2281,0.0716,0.2997,0.176047,31.759,-348.964882,-348.956526,-348.955581,-348.9976,8
14124,CC(C)C12CCC1O2,1.7754,74.48,-0.2441,0.0814,0.3255,0.175862,31.944,-348.978939,-348.970507,-348.969563,-349.011713,8
14125,CC(O)C12CC1CC2,1.2408,74.72,-0.2451,0.0746,0.3197,0.176808,32.015,-348.977497,-348.969193,-348.968249,-349.009954,8
14126,CC(O)C12CC1CO2,0.9675,67.67,-0.2332,0.0731,0.3063,0.15262,30.59,-384.894489,-384.886388,-384.885444,-384.926878,8
14127,CC(O)C12CC1OC2,2.262,67.23,-0.232,0.069,0.301,0.152625,30.501,-384.890125,-384.882032,-384.881087,-384.922629,8
14128,CC(O)C12CCC1N2,2.183,71.03,-0.248,0.0692,0.3172,0.165295,31.277,-365.021559,-365.013284,-365.01234,-365.054184,8
14129,CC(O)C12CCC1O2,1.4701,67.44,-0.249,0.0666,0.3156,0.15224,30.827,-384.902607,-384.894358,-384.893414,-384.935238,8
14130,CC(O)C12CN1CC2,2.0735,70.58,-0.2331,0.0607,0.2939,0.165111,31.203,-365.014643,-365.006382,-365.005438,-365.047446,8
14131,CN(C)C12CC1OC2,2.0879,71.3,-0.2097,0.0735,0.2832,0.16437,30.804,-364.993,-364.984793,-364.983849,-365.02579,8
14132,CC1CC11CC=CC1,0.1525,79.93,-0.231,0.0329,0.2639,0.177783,30.323,-311.87353,-311.865712,-311.864768,-311.906005,8
14133,CC1CC11CN=CO1,1.8924,68.55,-0.2331,0.0251,0.2582,0.142763,27.707,-363.865031,-363.85764,-363.856696,-363.896828,8
14134,CC1OC11CC=CC1,1.7389,72.78,-0.2424,0.0255,0.2678,0.153474,28.975,-347.80529,-347.797687,-347.796743,-347.837292,8
14135,OC1CC11CC=CC1,1.3501,72.85,-0.2311,0.0335,0.2646,0.154285,29.078,-347.796408,-347.788925,-347.78798,-347.828288,8
14136,OC1CC11CN=CO1,2.9387,61.54,-0.236,0.0238,0.2597,0.119202,26.44,-399.786126,-399.779075,-399.778131,-399.817521,8
14137,CC1CC11CCC=C1,0.205,81.89,-0.2148,0.0311,0.246,0.177965,30.472,-311.875491,-311.867617,-311.866672,-311.907717,8
14138,CC1CC11COC=N1,1.4905,69.56,-0.2268,0.0231,0.2499,0.14301,27.636,-363.866516,-363.859148,-363.858204,-363.898236,8
14139,CC1CC11OCC=C1,1.2975,75.66,-0.207,0.0177,0.2247,0.153491,29.092,-347.795501,-347.787849,-347.786905,-347.827442,8
14140,CC1NC11CCC=C1,1.3047,78.85,-0.2181,0.019,0.237,0.166661,29.641,-327.921868,-327.914134,-327.91319,-327.953987,8
14141,CC1OC11CCC=C1,1.8951,74.49,-0.2369,0.0139,0.2508,0.153758,28.983,-347.807124,-347.7994,-347.798456,-347.839791,8
14142,OC1CC11CCC=C1,1.2313,74.61,-0.2174,0.0282,0.2456,0.154438,29.211,-347.797559,-347.790005,-347.789061,-347.829416,8
14143,OC1CC11COC=N1,1.834,62.33,-0.2295,0.0205,0.25,0.11955,26.335,-399.78861,-399.781586,-399.780642,-399.819928,8
14144,OC1CC11OCC=C1,2.6988,67.91,-0.2165,0.0082,0.2247,0.130176,27.6,-383.717038,-383.709883,-383.708939,-383.748326,8
14145,CC1CC11CCCC1,0.14,81.94,-0.2527,0.0902,0.3429,0.201884,31.845,-313.080525,-313.072365,-313.071421,-313.113322,8
14146,CC1CC11CCCO1,1.3289,75.23,-0.2239,0.0888,0.3126,0.177716,30.443,-349.002372,-348.994363,-348.993419,-349.035273,8
14147,CC1CC11CCOC1,1.5617,74.68,-0.2463,0.0908,0.3372,0.178045,30.173,-348.998396,-348.990448,-348.989504,-349.031031,8
14148,CC1CC11COCO1,1.3725,67.84,-0.242,0.0863,0.3283,0.153831,28.733,-384.923596,-384.915801,-384.914856,-384.956275,8
14149,CC1NC11CCOC1,1.5877,71.2,-0.2373,0.076,0.3133,0.166659,29.393,-365.043029,-365.035216,-365.034271,-365.075495,8
14150,CC1OC11CCCC1,1.7593,74.76,-0.2502,0.0811,0.3313,0.177608,30.484,-349.012883,-349.004907,-349.003963,-349.045444,8
14151,CC1OC11CCOC1,2.4916,67.51,-0.2455,0.081,0.3266,0.153789,28.777,-384.928827,-384.921116,-384.920171,-384.961059,8
14152,CN1CC11CCOC1,1.9889,71.55,-0.2296,0.085,0.3146,0.166269,29.243,-365.032146,-365.024422,-365.023478,-365.064395,8
14153,OC1CC11CCCC1,1.1895,74.81,-0.2511,0.0804,0.3314,0.178329,30.62,-349.003603,-348.995732,-348.994788,-349.036189,8
14154,OC1CC11CCCO1,0.8305,67.94,-0.2282,0.0798,0.308,0.154312,29.136,-384.924964,-384.917318,-384.916373,-384.957189,8
14155,OC1CC11CCOC1,2.4868,67.77,-0.2406,0.0749,0.3155,0.154283,29.019,-384.921462,-384.913707,-384.912763,-384.954298,8
14156,OC1CC11COCO1,2.2218,60.73,-0.2442,0.0704,0.3146,0.130374,27.443,-420.845534,-420.838115,-420.837171,-420.877609,8
14157,CC1(C)C2CC1C=C2,0.1861,78.73,-0.2209,0.0163,0.2372,0.177812,30.371,-311.836593,-311.829253,-311.828309,-311.867371,8
14158,CC1(C)C2OC1C=C2,1.8022,71.0,-0.232,-0.0004,0.2316,0.153406,29.1,-347.757901,-347.750744,-347.7498,-347.788536,8
14159,CC1(O)C2CC1C=C2,1.2847,71.54,-0.2364,0.0034,0.2398,0.154548,28.754,-347.773434,-347.766535,-347.765591,-347.803839,8
14160,CC1(O)C2NC1C=C2,0.7931,68.03,-0.2119,0.0089,0.2208,0.142703,28.537,-363.809196,-363.802144,-363.8012,-363.839749,8
14161,CC1(O)C2OC1C=C2,1.9555,64.12,-0.2333,0.0042,0.2375,0.129609,28.02,-383.688225,-383.681207,-383.680262,-383.718809,8
14162,CC1(C)C2CC1CC2,0.06,80.93,-0.2745,0.0838,0.3583,0.202394,31.41,-313.066136,-313.058551,-313.057606,-313.097208,8
14163,CC1(C)C2CC1OC2,1.6046,73.84,-0.2341,0.0877,0.3217,0.178131,30.026,-348.984548,-348.977143,-348.976199,-349.01552,8
14164,CC1(C)C2CCC1O2,1.6613,73.6,-0.2424,0.0858,0.3282,0.178008,30.167,-348.992131,-348.984696,-348.983751,-349.02309,8
14165,CC1(O)C2CC1CC2,1.3697,73.92,-0.2523,0.0731,0.3254,0.17853,30.4,-349.000665,-348.993286,-348.992342,-349.031457,8
14166,CC1(O)C2CC1OC2,1.5786,66.46,-0.2404,0.0799,0.3203,0.155014,28.347,-384.919861,-384.912971,-384.912027,-384.950319,8
14167,CC1(O)C2CCC1O2,1.6332,66.21,-0.2483,0.0818,0.3302,0.154615,28.685,-384.922172,-384.915132,-384.914188,-384.952815,8
14168,CC1(C)C2CC=CC12,0.1574,79.89,-0.2203,0.0233,0.2436,0.177632,30.864,-311.875653,-311.867947,-311.867003,-311.90686,8
14169,CC1(C)C2OC=NC12,1.5802,67.43,-0.2353,0.0157,0.251,0.142433,28.155,-363.863275,-363.855896,-363.854952,-363.894478,8
14170,CC1(O)C2CC=CC12,1.2099,72.59,-0.216,0.0204,0.2364,0.153913,29.738,-347.800764,-347.793354,-347.79241,-347.8317,8
14171,CC1(O)C2OC=NC12,2.2885,60.12,-0.2357,0.0108,0.2466,0.118688,26.993,-399.785742,-399.778685,-399.777741,-399.816632,8
14172,CC1(C)C2CCCC12,0.1494,81.35,-0.2512,0.0805,0.3317,0.201525,32.488,-313.080648,-313.072295,-313.07135,-313.112845,8
14173,CC1(C)C2CCOC12,1.4121,74.61,-0.2295,0.0858,0.3153,0.177404,30.906,-348.999571,-348.991534,-348.99059,-349.031482,8
14174,CC1(C)C2COCC12,1.4843,74.58,-0.2425,0.0851,0.3276,0.177809,30.664,-349.003558,-348.99569,-348.994746,-349.035074,8
14175,CC1(C)C2OCOC12,1.1363,67.49,-0.2424,0.0953,0.3376,0.153181,29.398,-384.920441,-384.912612,-384.911668,-384.952233,8
14176,CC1(O)C2CCCC12,1.3841,74.05,-0.2396,0.0746,0.3142,0.177699,31.422,-349.00592,-348.997839,-348.996895,-349.037867,8
14177,CC1(O)C2CCOC12,0.4669,67.19,-0.2248,0.0743,0.2991,0.153588,29.827,-384.923963,-384.916219,-384.915275,-384.955567,8
14178,CC1(O)C2COCC12,1.263,67.28,-0.2437,0.0769,0.3206,0.153976,29.598,-384.928108,-384.920507,-384.919562,-384.959385,8
14179,CC1(O)C2OCOC12,1.1697,60.13,-0.2381,0.0703,0.3084,0.129473,28.247,-420.84367,-420.836157,-420.835213,-420.875157,8
14180,CC12CC3C1CC23C,0.2735,79.6,-0.2692,0.0945,0.3637,0.176744,30.415,-311.810612,-311.803032,-311.802088,-311.841693,8
14181,CC12CC3C1CC23O,1.1087,72.13,-0.2518,0.0799,0.3317,0.153411,29.148,-347.737598,-347.730334,-347.72939,-347.768388,8
14182,CC12CC3C1OC23C,1.7352,71.8,-0.2253,0.088,0.3134,0.152441,29.244,-347.72824,-347.7208,-347.719856,-347.759309,8
14183,CC12CC3N1CC23O,1.4917,68.64,-0.2403,0.0743,0.3146,0.141649,28.445,-363.773962,-363.766769,-363.765825,-363.804744,8
14184,CC12CN3C1CC23C,1.9112,75.76,-0.2235,0.0902,0.3137,0.165031,29.738,-327.844398,-327.836898,-327.835953,-327.875453,8
14185,CC12NC3C1NC23C,1.5507,72.1,-0.2188,0.0777,0.2966,0.153992,28.994,-343.882981,-343.875626,-343.874682,-343.913966,8
14186,CC12NC3C1OC23C,1.7029,68.12,-0.2309,0.0689,0.2998,0.140942,28.55,-363.762078,-363.754752,-363.753808,-363.793092,8
14187,CC12OC3C1CC23O,2.4831,64.44,-0.2255,0.0716,0.2972,0.12885,28.071,-383.652205,-383.645019,-383.644075,-383.68307,8
14188,CC12OC3C1OC23C,0.6617,64.44,-0.2389,0.064,0.303,0.127771,28.129,-383.640796,-383.633497,-383.632552,-383.671835,8
14189,OC12CC3C1CC23O,0.9309,64.52,-0.2328,0.0619,0.2947,0.130008,27.928,-383.663401,-383.656408,-383.655464,-383.693981,8
14190,CC12CC3C(C1)OC23,1.6405,70.3,-0.2344,0.087,0.3214,0.155631,26.249,-347.768069,-347.761798,-347.760854,-347.797971,8
14191,CC12CC3C(CC13)C2,0.0653,78.04,-0.2656,0.0967,0.3624,0.179698,27.616,-311.84647,-311.840008,-311.839064,-311.876445,8
14192,CC12CC3C(CC13)O2,1.4176,71.0,-0.2373,0.0953,0.3326,0.155311,26.416,-347.771158,-347.764868,-347.763924,-347.801037,8
14193,CC12CC3CC1C3O2,1.5093,70.42,-0.2362,0.0952,0.3313,0.155573,26.314,-347.772533,-347.76626,-347.765316,-347.802419,8
14194,CC12CC3NC1C3O2,1.6771,66.83,-0.229,0.0794,0.3084,0.144194,25.561,-363.813655,-363.807498,-363.806554,-363.843497,8
14195,CC12CC3OC1C3N2,1.606,66.81,-0.2307,0.0744,0.3051,0.144176,25.563,-363.811681,-363.805534,-363.80459,-363.841511,8
14196,CC12CC3OC1C3O2,0.5219,63.01,-0.24,0.0717,0.3117,0.131244,24.989,-383.692346,-383.68626,-383.685315,-383.722159,8
14197,CC12CN3C(CC13)C2,1.6565,74.1,-0.2224,0.0905,0.3129,0.168112,26.817,-327.881191,-327.874824,-327.873879,-327.91113,8
14198,OC12CC3C(C1)OC23,2.5561,62.78,-0.2375,0.0698,0.3072,0.131938,25.143,-383.691659,-383.685621,-383.684677,-383.721383,8
14199,OC12CC3C(CC13)C2,1.2826,70.54,-0.2477,0.0788,0.3266,0.156084,26.508,-347.771617,-347.765394,-347.76445,-347.801399,8
14200,OC12CC3C1CN3C2,1.1294,66.78,-0.2163,0.0678,0.2842,0.144454,25.696,-363.797131,-363.791006,-363.790061,-363.826881,8
14201,OC12CN3C(CC13)C2,2.038,66.76,-0.224,0.0711,0.2951,0.14448,25.701,-363.806075,-363.799929,-363.798984,-363.835859,8
14202,CC12C3CC1CC23O,0.9186,71.76,-0.2297,0.0811,0.3108,0.153971,29.1,-347.755424,-347.748111,-347.747167,-347.786358,8
14203,CC12C3CN1CC23O,1.9989,68.1,-0.2153,0.073,0.2883,0.142316,28.266,-363.784464,-363.777281,-363.776337,-363.815313,8
14204,CC12C3OC1CC23O,0.872,64.0,-0.2158,0.0704,0.2862,0.129743,27.733,-383.667613,-383.660502,-383.659558,-383.698479,8
14205,CC12CC3CC1C23C,0.4674,79.21,-0.2279,0.0937,0.3215,0.177482,30.318,-311.833241,-311.825591,-311.824647,-311.864496,8
14206,CC12CC3CC1C23O,1.1378,71.7,-0.2286,0.0739,0.3025,0.154027,29.068,-347.752653,-347.74538,-347.744436,-347.783521,8
14207,CC12CC3CN1C23C,1.6047,75.5,-0.2262,0.0931,0.3193,0.165658,29.596,-327.876387,-327.868831,-327.867886,-327.907593,8
14208,CC12CC3OC1C23C,2.0144,71.48,-0.2205,0.0805,0.301,0.153193,29.005,-347.74642,-347.738942,-347.737998,-347.777648,8
14209,CC12CC3OC1C23O,0.979,64.11,-0.2233,0.0667,0.29,0.129828,27.66,-383.666396,-383.659343,-383.658399,-383.697179,8
14210,CC12CN3CC1C23C,1.7666,75.36,-0.216,0.0891,0.3051,0.165769,29.542,-327.862975,-327.855422,-327.854478,-327.894195,8
14211,CC12OC3CC1C23C,1.8249,71.72,-0.2209,0.0907,0.3116,0.153177,29.033,-347.750848,-347.743379,-347.742435,-347.782055,8
14212,CC12OC3CC1C23O,2.4083,64.46,-0.2282,0.0667,0.2949,0.129727,27.751,-383.67019,-383.663111,-383.662167,-383.700991,8
14213,OC12CC3CC1C23O,2.1771,64.3,-0.2262,0.0701,0.2964,0.130426,27.889,-383.672185,-383.665256,-383.664312,-383.702681,8
14214,OC12CC3NC1C23O,1.7923,60.56,-0.2087,0.0653,0.274,0.119195,27.113,-399.703559,-399.696793,-399.695849,-399.733952,8
14215,OC12CC3OC1C23O,0.6449,56.69,-0.218,0.0607,0.2786,0.106238,26.456,-419.585052,-419.578369,-419.577425,-419.61542,8
14216,CC12CC3C1C2C3=O,3.6916,68.78,-0.234,0.0104,0.2444,0.13066,26.465,-346.580343,-346.573623,-346.572679,-346.610915,8
14217,CC12CC3C1N2C3=O,4.3152,64.84,-0.2463,0.0042,0.2505,0.118932,25.61,-362.628118,-362.621515,-362.620571,-362.658623,8
14218,CC12CC3N1C2C3=O,3.3099,65.45,-0.2469,-0.0126,0.2343,0.11913,25.503,-362.628066,-362.621472,-362.620528,-362.658565,8
14219,CC12CN3C1C2C3=O,4.5671,64.97,-0.2419,0.0017,0.2436,0.119004,25.527,-362.616781,-362.610181,-362.609237,-362.647318,8
14220,CC12OC3C1C2C3=O,3.802,61.31,-0.2285,-0.0033,0.2252,0.106122,25.227,-382.491045,-382.484517,-382.483573,-382.521503,8
14221,OC12CC3C1C2C3=O,2.6457,61.48,-0.2387,0.0048,0.2435,0.107071,25.233,-382.502218,-382.495868,-382.494924,-382.532419,8
14222,OC12CN3C1C2C3=O,3.7703,58.04,-0.2424,-0.0025,0.2399,0.095538,24.188,-398.539154,-398.532975,-398.532031,-398.569253,8
14223,CC12CC3C(O)C1N23,1.4263,67.63,-0.2427,0.0641,0.3068,0.142727,27.858,-363.808444,-363.801322,-363.800378,-363.839321,8
14224,CC12CC3C1C2C3O,1.8914,71.27,-0.2414,0.0812,0.3225,0.154121,28.772,-347.753617,-347.746461,-347.745517,-347.784391,8
14225,CC12OC3C1C2C3O,0.435,63.94,-0.2249,0.0718,0.2967,0.129745,27.446,-383.667813,-383.660824,-383.659879,-383.698519,8
14226,CC1C2C3C1CC23C,0.2662,78.94,-0.2381,0.0977,0.3357,0.177533,30.025,-311.829377,-311.821918,-311.820973,-311.860398,8
14227,CC1C2C3C1CC23O,1.1704,71.21,-0.2393,0.0811,0.3204,0.153985,28.826,-347.751079,-347.743971,-347.743027,-347.781747,8
14228,CC1C2C3C1OC23C,1.642,71.26,-0.2229,0.0874,0.3103,0.153217,28.715,-347.746107,-347.73884,-347.737896,-347.77704,8
14229,CC1C2C3N1CC23C,1.7362,75.28,-0.2187,0.085,0.3037,0.165872,29.211,-327.859253,-327.851918,-327.850974,-327.890191,8
14230,CC1C2C3N1CC23O,0.9614,67.66,-0.2218,0.0671,0.2889,0.142391,27.912,-363.780518,-363.773588,-363.772644,-363.811044,8
14231,CC1C2CC3(C)C2N13,1.4789,74.87,-0.2297,0.0959,0.3255,0.165838,29.252,-327.871509,-327.864138,-327.863194,-327.902561,8
14232,CC1C2N3C1CC23C,1.6289,74.99,-0.2351,0.0922,0.3274,0.1661,29.107,-327.881376,-327.874007,-327.873063,-327.912384,8
14233,CN1C2C3C1CC23C,0.901,75.32,-0.2004,0.0943,0.2946,0.165662,29.241,-327.859026,-327.851686,-327.850741,-327.89001,8
14234,OC1C2C3C1CC23O,0.9097,63.73,-0.242,0.0751,0.317,0.130532,27.579,-383.675487,-383.668674,-383.66773,-383.705922,8
14235,CC1CC2C(C)CC12,0.1577,81.52,-0.258,0.0826,0.3406,0.200983,32.203,-313.052059,-313.043892,-313.042948,-313.084267,8
14236,CC1CC2C(C)OC12,1.5762,74.44,-0.2367,0.0809,0.3176,0.177231,30.468,-348.981147,-348.973267,-348.972323,-349.013186,8
14237,CC1CC2C(O)CC12,1.2909,74.32,-0.2479,0.0742,0.3221,0.177566,30.919,-348.978207,-348.970318,-348.969374,-349.010176,8
14238,CC1OC2C(C)OC12,1.0127,67.46,-0.2432,0.0684,0.3116,0.153246,28.837,-384.907969,-384.900396,-384.899452,-384.939606,8
14239,CC1OC2C(O)CC12,2.5764,66.77,-0.244,0.0651,0.3092,0.154257,28.63,-384.908738,-384.901385,-384.900441,-384.940544,8
14240,CN1CC2C1CN2C,1.3854,77.47,-0.2004,0.0877,0.2882,0.17692,30.481,-345.121438,-345.113373,-345.112428,-345.153554,8
14241,OC1CC2C(O)CC12,2.5037,66.61,-0.2427,0.0568,0.2995,0.155151,28.623,-384.90525,-384.898223,-384.897279,-384.935984,8
14242,CC1CC2C1CC2=O,3.0544,71.64,-0.236,-0.0162,0.2198,0.153801,28.628,-347.801411,-347.793974,-347.79303,-347.833303,8
14243,CC1CC2C1NC2=O,3.8045,68.14,-0.2421,0.0309,0.2729,0.143378,27.68,-363.874401,-363.867194,-363.866249,-363.905815,8
14244,CC1CC2C1OC2=N,2.7776,69.15,-0.2582,0.0269,0.2851,0.143139,27.365,-363.851686,-363.844544,-363.8436,-363.883087,8
14245,CC1CC2C1OC2=O,4.1572,64.0,-0.2709,0.009,0.2799,0.131187,26.317,-383.756331,-383.749356,-383.748412,-383.787616,8
14246,CC1CC2N1CC2=O,2.4845,68.05,-0.227,-0.0273,0.1997,0.141994,27.765,-363.834146,-363.826843,-363.825898,-363.866043,8
14247,CC1CN2C1CC2=O,3.773,67.78,-0.2382,-0.0005,0.2377,0.142935,27.325,-363.855822,-363.848651,-363.847707,-363.887306,8
14248,CC1NC2C1OC2=N,3.4435,65.93,-0.2368,0.0193,0.2561,0.131492,26.896,-379.887002,-379.87998,-379.879036,-379.918189,8
14249,CC1NC2C1OC2=O,4.8787,60.68,-0.241,0.0019,0.2429,0.119521,25.866,-399.791074,-399.784213,-399.783269,-399.822168,8
14250,CC1OC2C1CC2=O,3.712,64.77,-0.2339,-0.0331,0.2008,0.129697,27.108,-383.721572,-383.714358,-383.713413,-383.753268,8
14251,CC1OC2C1NC2=N,4.0834,66.5,-0.2342,0.0187,0.253,0.131224,27.176,-379.887235,-379.880137,-379.879193,-379.918461,8
14252,CC1OC2C1NC2=O,4.4194,61.33,-0.2399,0.0095,0.2494,0.119166,26.175,-399.792897,-399.785935,-399.784991,-399.824083,8
14253,CC1OC2C1OC2=N,3.0683,62.38,-0.2605,0.0041,0.2646,0.119021,25.805,-399.769577,-399.762727,-399.761783,-399.800659,8
14254,CC1OC2C1OC2=O,3.9967,57.21,-0.2623,-0.014,0.2483,0.107036,24.781,-419.672657,-419.665964,-419.66502,-419.70365,8
14255,CN1CC2C1CC2=O,3.2121,69.75,-0.2188,-0.0208,0.1981,0.141696,27.784,-363.835673,-363.8283,-363.827356,-363.867398,8
14256,OC1CC2C1CC2=O,3.5747,64.67,-0.2365,-0.015,0.2215,0.130164,27.436,-383.727732,-383.720526,-383.719582,-383.75941,8
14257,OC1CC2C1NC2=O,4.2102,61.05,-0.2419,0.0278,0.2697,0.119806,26.406,-399.798156,-399.791185,-399.79024,-399.829434,8
14258,OC1CC2C1OC2=N,1.6613,61.82,-0.2654,0.0166,0.282,0.119878,25.839,-399.776813,-399.770131,-399.769187,-399.807749,8
14259,OC1CC2C1OC2=O,5.1537,57.25,-0.2717,0.0091,0.2808,0.107467,25.115,-419.675696,-419.668939,-419.667995,-419.7069,8
14260,OC1CN2C1CC2=O,4.0606,61.22,-0.2378,0.0,0.2378,0.119282,26.067,-399.780067,-399.773176,-399.772232,-399.811273,8
14261,C1C2CC1C=CC=C2,0.5618,77.88,-0.2065,-0.0272,0.1793,0.157772,25.934,-310.667633,-310.661457,-310.660513,-310.697439,8
14262,C1C2OC1C=CC=C2,1.625,70.52,-0.2209,-0.0468,0.1742,0.13355,24.475,-346.587754,-346.581809,-346.580865,-346.617413,8
14263,C1C2CC1C=CCC2,0.3265,78.85,-0.2291,0.0231,0.2522,0.180922,27.692,-311.867371,-311.860721,-311.859777,-311.897701,8
14264,C1C2CC1C=CCO2,1.2002,72.1,-0.2341,0.0144,0.2485,0.156441,26.417,-347.784291,-347.777844,-347.776899,-347.814474,8
14265,C1C2CC1N=COC2,2.4492,68.42,-0.2399,0.0288,0.2687,0.145321,25.18,-363.855633,-363.84921,-363.848266,-363.886288,8
14266,C1C2CCC=CC1O2,1.5253,71.61,-0.2369,0.0112,0.2481,0.156963,26.122,-347.79432,-347.787921,-347.786977,-347.82451,8
14267,C1C2CC1CC=CC2,0.2075,79.34,-0.2341,0.0376,0.2717,0.180654,27.634,-311.875313,-311.868677,-311.867733,-311.90562,8
14268,C1C2CC1OC=NC2,2.2282,68.14,-0.2408,0.034,0.2748,0.145351,25.13,-363.860219,-363.854006,-363.853061,-363.890251,8
14269,C1C2CC=CCC1O2,1.5339,72.07,-0.2355,0.0304,0.266,0.156672,26.122,-347.803174,-347.796788,-347.795843,-347.833309,8
14270,C1C2CC1CCCC2,0.032,80.37,-0.2785,0.0783,0.3568,0.204909,29.001,-313.078706,-313.071879,-313.070935,-313.109091,8
14271,C1C2CC1COCC2,1.1916,73.76,-0.2465,0.0789,0.3254,0.180981,27.335,-348.998206,-348.991672,-348.990727,-349.028384,8
14272,C1C2CC1OCCC2,1.3262,73.63,-0.2365,0.0793,0.3158,0.180713,27.653,-348.997056,-348.990472,-348.989528,-349.027253,8
14273,C1C2CC1OCCO2,0.4518,66.91,-0.2398,0.0754,0.3153,0.156436,26.301,-384.91429,-384.907952,-384.907008,-384.944292,8
14274,C1C2CC1OCOC2,1.9741,66.6,-0.25,0.0785,0.3285,0.157073,25.814,-384.923139,-384.916898,-384.915954,-384.953095,8
14275,C1C2CCCCC1O2,1.555,73.2,-0.2379,0.0798,0.3177,0.18083,27.557,-349.008921,-349.002282,-349.001338,-349.039234,8
14276,C1C2CCOCC1O2,0.8665,66.57,-0.2393,0.083,0.3223,0.156867,25.917,-384.927259,-384.920906,-384.919961,-384.957367,8
14277,CC1C2CC(=N)OC12,2.9639,68.59,-0.2459,0.027,0.2729,0.143577,27.414,-363.87126,-363.864129,-363.863185,-363.90261,8
14278,CC1C2CC(=O)CC12,2.7931,70.61,-0.2386,-0.0147,0.2239,0.154515,28.528,-347.829645,-347.822271,-347.821327,-347.86124,8
14279,CC1C2CC(=O)CN12,2.1309,67.14,-0.2251,-0.0232,0.2019,0.142603,27.718,-363.86488,-363.857665,-363.856721,-363.896303,8
14280,CC1C2CC(=O)NC12,3.6646,67.63,-0.2349,0.0308,0.2658,0.143903,27.804,-363.898988,-363.891758,-363.890814,-363.93041,8
14281,CC1C2CC(=O)OC12,4.1407,63.66,-0.2691,0.0108,0.2799,0.13133,26.493,-383.774176,-383.76717,-383.766226,-383.805492,8
14282,CC1C2NC(=O)NC12,3.9197,63.63,-0.2288,0.0534,0.2822,0.132637,27.445,-379.955651,-379.948463,-379.947519,-379.986924,8
14283,CC1C2NC(=O)OC12,4.7459,60.15,-0.2494,0.0486,0.298,0.120068,26.084,-399.83216,-399.825188,-399.824244,-399.863421,8
14284,CC1C2OC(=N)OC12,4.0771,61.57,-0.2477,0.0534,0.3011,0.119545,25.742,-399.797963,-399.791102,-399.790158,-399.829164,8
14285,CC1C2OC(=O)OC12,4.8828,56.64,-0.2834,0.0373,0.3207,0.107654,24.542,-419.706575,-419.699914,-419.698969,-419.737665,8
14286,CN1C2CC(=O)CC12,1.5845,67.48,-0.234,-0.0217,0.2123,0.142469,27.705,-363.862195,-363.854938,-363.853994,-363.893694,8
14287,OC1C2CC(=N)OC12,3.2222,61.36,-0.2462,0.0281,0.2743,0.119831,26.175,-399.793451,-399.78657,-399.785626,-399.824576,8
14288,OC1C2CC(=O)CC12,3.5597,63.56,-0.2357,-0.0075,0.2282,0.130993,27.126,-383.754563,-383.747571,-383.746627,-383.785764,8
14289,OC1C2CC(=O)NC12,3.454,60.32,-0.2434,0.0238,0.2672,0.119963,26.702,-399.820804,-399.813788,-399.812844,-399.852109,8
14290,OC1C2CC(=O)OC12,3.9755,56.49,-0.2658,0.0121,0.278,0.107761,25.137,-419.696963,-419.690317,-419.689373,-419.727848,8
14291,OC1C2NC(=O)NC12,3.639,56.67,-0.2332,0.0529,0.2861,0.108945,26.122,-415.876385,-415.86962,-415.868676,-415.907102,8
14292,OC1C2NC(=O)OC12,4.2551,52.96,-0.2534,0.0402,0.2936,0.096564,24.609,-435.752968,-435.746386,-435.745442,-435.783755,8
14293,OC1C2OC(=N)OC12,3.7788,54.41,-0.2494,0.0441,0.2935,0.095712,24.509,-435.716645,-435.709987,-435.709043,-435.747762,8
14294,OC1C2OC(=O)OC12,5.1769,49.67,-0.2807,0.0357,0.3163,0.084067,23.167,-455.624796,-455.618532,-455.617588,-455.655336,8
14295,CC1=CC2C(O)C2C1,1.744,73.06,-0.2191,0.0153,0.2345,0.154321,29.368,-347.803892,-347.796412,-347.795468,-347.835193,8
14296,CC1=NC2C(O)C2O1,0.5423,60.94,-0.2371,0.0181,0.2552,0.118743,26.88,-399.794369,-399.787032,-399.786087,-399.825988,8
14297,CC1C2CC(C)=CC12,0.2547,80.59,-0.2143,0.0281,0.2424,0.177698,30.823,-311.879572,-311.871678,-311.870734,-311.911298,8
14298,CC1C2OC(C)=NC12,1.1684,68.2,-0.2331,0.0236,0.2567,0.142447,28.146,-363.872759,-363.865197,-363.864253,-363.904531,8
14299,CC1C2OC(N)=NC12,1.4386,64.74,-0.2154,0.0536,0.269,0.132073,27.675,-379.928065,-379.92085,-379.919906,-379.9593,8
14300,NC1=NC2C(O)C2O1,2.1425,57.39,-0.2216,0.0446,0.2662,0.108633,26.261,-415.849796,-415.843034,-415.84209,-415.880394,8
14301,NC1C2OC(N)=NC12,2.5745,60.63,-0.2229,0.0464,0.2693,0.121277,27.175,-395.971644,-395.964541,-395.963597,-396.002824,8
14302,CC1C2CC(C)CC12,0.1618,81.03,-0.254,0.0767,0.3307,0.201904,32.031,-313.077716,-313.069599,-313.068655,-313.109955,8
14303,CC1C2CC(C)OC12,1.3035,74.38,-0.2323,0.0828,0.3152,0.177647,30.57,-349.002232,-348.994309,-348.993365,-349.034268,8
14304,CC1C2CC(O)CC12,1.4825,73.8,-0.2532,0.0703,0.3235,0.178524,30.725,-349.003652,-348.995773,-348.994829,-349.035596,8
14305,CC1C2CC(O)CN12,1.2832,70.26,-0.214,0.0685,0.2824,0.166948,29.772,-365.040577,-365.032979,-365.032035,-365.072067,8
14306,CC1C2OC(C)OC12,0.8171,67.5,-0.2443,0.0905,0.3348,0.153153,29.196,-384.926939,-384.919111,-384.918167,-384.959126,8
14307,CC1CC2C(O)C2C1,1.3177,73.8,-0.2467,0.0723,0.319,0.178447,30.652,-349.003454,-348.99568,-348.994736,-349.035333,8
14308,CC1CC2C(O)C2O1,1.8633,66.71,-0.2355,0.0734,0.3089,0.154549,28.807,-384.927466,-384.920131,-384.919187,-384.95887,8
14309,CC1OC2C(O)C2O1,2.019,59.97,-0.2331,0.0705,0.3036,0.130029,27.511,-420.84707,-420.839863,-420.838919,-420.878425,8
14310,CN1C2CC(O)CC12,2.173,70.52,-0.2144,0.07,0.2844,0.166544,29.903,-365.036985,-365.029247,-365.028303,-365.068783,8
14311,OC1C2CC(O)CC12,3.0075,66.41,-0.2196,0.0575,0.2771,0.155913,28.381,-384.933661,-384.926648,-384.925704,-384.964498,8
14312,N=C1OC2CCC2=C1,3.8214,71.32,-0.2383,-0.0316,0.2067,0.120989,24.47,-362.654558,-362.648378,-362.647433,-362.684746,8
14313,N=C1OC2CNC2=C1,4.1849,68.6,-0.2281,-0.0321,0.196,0.108961,24.271,-378.685733,-378.67947,-378.678526,-378.716124,8
14314,O=C1CC2CCC2=C1,4.1397,72.99,-0.2328,-0.0378,0.195,0.132097,25.493,-346.616694,-346.610217,-346.609273,-346.647311,8
14315,O=C1CC2CNC2=C1,4.8871,70.0,-0.2245,-0.0188,0.2058,0.121288,24.726,-362.664288,-362.657995,-362.657051,-362.694675,8
14316,O=C1CC2OCC2=C1,2.7871,65.27,-0.2451,-0.0544,0.1907,0.108032,23.929,-382.526091,-382.519846,-382.518902,-382.556535,8
14317,O=C1[CH-][NH+]2CCC2=C1,8.1731,71.87,-0.1685,-0.0236,0.1449,0.120238,25.379,-362.595893,-362.589498,-362.588554,-362.62622,8
14318,O=C1NC2CCC2=C1,4.5043,68.97,-0.2413,-0.0277,0.2135,0.121382,24.753,-362.682019,-362.675779,-362.674835,-362.712227,8
14319,O=C1NC2CNC2=C1,4.5594,65.54,-0.2277,-0.0157,0.212,0.110392,23.935,-378.723767,-378.717707,-378.716763,-378.753817,8
14320,O=C1OC2CCC2=C1,5.1423,65.02,-0.266,-0.0448,0.2212,0.108878,23.484,-382.55754,-382.55152,-382.550576,-382.587642,8
14321,N=C1CC2CCC2O1,3.19,68.75,-0.2524,0.0315,0.2839,0.144672,25.858,-363.878524,-363.871887,-363.870942,-363.909628,8
14322,N=C1CC2OCC2O1,2.9504,61.79,-0.2627,0.023,0.2857,0.120742,24.144,-399.799192,-399.792834,-399.791889,-399.830073,8
14323,N=C1OC2CCC2O1,4.3573,61.7,-0.2525,0.0563,0.3089,0.120773,24.177,-399.810866,-399.804458,-399.803514,-399.842226,8
14324,O=C1CC2CCC2C1,2.8858,70.39,-0.2355,-0.0135,0.222,0.155311,27.008,-347.830013,-347.823028,-347.822084,-347.861999,8
14325,O=C1CC2CCC2N1,3.7997,67.95,-0.2383,0.0383,0.2766,0.145161,26.143,-363.904727,-363.898058,-363.897114,-363.935736,8
14326,O=C1CC2CCC2O1,4.3348,63.75,-0.264,0.0157,0.2797,0.132443,24.93,-383.781428,-383.774924,-383.773979,-383.812527,8
14327,O=C1CC2CCN2C1,2.47,67.33,-0.2151,-0.0202,0.195,0.143698,26.096,-363.865471,-363.858675,-363.857731,-363.89708,8
14328,O=C1CC2COC2C1,3.2374,63.56,-0.2403,-0.0199,0.2204,0.131564,25.261,-383.753738,-383.747084,-383.74614,-383.78507,8
14329,O=C1CC2NCC2O1,5.1022,60.59,-0.2407,0.0166,0.2573,0.121225,24.175,-399.820738,-399.814444,-399.8135,-399.851404,8
14330,O=C1CC2OCC2N1,3.74,61.05,-0.2439,0.0294,0.2733,0.121165,24.474,-399.825813,-399.819382,-399.818438,-399.85671,8
14331,O=C1CC2OCC2O1,3.6259,56.9,-0.2649,0.0063,0.2712,0.108592,23.187,-419.701724,-419.695536,-419.694592,-419.73245,8
14332,O=C1NC2CCC2N1,3.9745,64.24,-0.2359,0.0654,0.3014,0.133732,25.976,-379.962876,-379.956212,-379.955268,-379.993713,8
14333,O=C1NC2CCC2O1,4.8979,60.43,-0.2575,0.0574,0.3149,0.121332,24.534,-399.842686,-399.836254,-399.83531,-399.873541,8
14334,O=C1OC2CCC2O1,5.1591,56.67,-0.2921,0.0426,0.3347,0.10885,22.987,-419.719433,-419.713185,-419.712241,-419.75129,8
14335,CC1=CC2CCC2C1,0.296,80.83,-0.2242,0.0329,0.2571,0.178869,29.132,-311.882729,-311.875359,-311.874415,-311.914128,8
14336,CC1=CC2COC2C1,1.6529,73.78,-0.2335,0.0242,0.2577,0.155089,27.4,-347.806023,-347.798931,-347.797987,-347.837224,8
14337,CC1=CC2OCC2C1,2.2169,73.08,-0.2343,0.017,0.2513,0.155139,27.399,-347.804495,-347.797357,-347.796412,-347.835864,8
14338,CC1=NC2CCC2O1,1.2155,68.48,-0.2362,0.0275,0.2638,0.143626,26.594,-363.881134,-363.874096,-363.873151,-363.91258,8
14339,NC1=NC2CCC2O1,1.4461,65.04,-0.2184,0.0577,0.2761,0.133315,26.109,-379.937441,-379.930768,-379.929824,-379.968323,8
14340,CC1CC2CCC2=C1,0.3556,82.22,-0.2209,0.0246,0.2455,0.178563,29.438,-311.860093,-311.85271,-311.851765,-311.891441,8
14341,CC1CC2COC2=N1,3.5269,69.25,-0.2469,0.0194,0.2664,0.143644,26.754,-363.845196,-363.838316,-363.837372,-363.876088,8
14342,CC1CC2OCC2=C1,1.5859,74.38,-0.2361,0.0063,0.2424,0.154752,27.784,-347.772992,-347.765871,-347.764927,-347.804147,8
14343,CC1OC2CCC2=C1,1.3458,75.06,-0.2261,0.0101,0.2362,0.154437,27.962,-347.781524,-347.774376,-347.773432,-347.812743,8
14344,OC1CC2CCC2=C1,2.0477,74.69,-0.2316,0.0141,0.2457,0.155245,28.117,-347.785307,-347.778245,-347.777301,-347.81644,8
14345,OC1CC2OCC2=C1,2.5965,67.13,-0.2431,0.0032,0.2463,0.131161,26.636,-383.695797,-383.688886,-383.687942,-383.726817,8
14346,CC1CC2CCC2C1,0.2099,81.06,-0.2773,0.0773,0.3546,0.202711,30.534,-313.081185,-313.073492,-313.072547,-313.113279,8
14347,CC1CC2CCC2O1,1.3872,73.3,-0.2367,0.0762,0.3129,0.178869,29.027,-349.007226,-348.999859,-348.998915,-349.03877,8
14348,CC1CC2COC2C1,1.8545,73.96,-0.2408,0.0792,0.32,0.179117,28.735,-349.004829,-348.99744,-348.996496,-349.036598,8
14349,CC1CC2OCC2O1,0.9358,66.48,-0.2483,0.0821,0.3305,0.155168,27.225,-384.93211,-384.925115,-384.92417,-384.963156,8
14350,CC1OC2CCC2O1,1.0565,66.66,-0.2457,0.077,0.3227,0.154395,27.661,-384.936741,-384.929445,-384.9285,-384.968832,8
14351,OC1CC2CCC2C1,1.3883,73.22,-0.2588,0.0691,0.3279,0.179486,29.104,-349.008744,-349.001499,-349.000555,-349.039995,8
14352,OC1CC2COC2C1,2.5971,65.96,-0.2523,0.0717,0.324,0.156655,26.655,-384.936444,-384.929876,-384.928932,-384.966878,8
14353,C1C2CC11C=CCC21,0.2096,76.92,-0.234,0.015,0.249,0.15695,25.164,-310.599969,-310.594193,-310.593249,-310.629334,8
14354,C1C2CC11C=CCN21,1.209,73.62,-0.2064,0.0101,0.2165,0.144384,24.795,-326.632765,-326.627038,-326.626094,-326.662065,8
14355,C1C2CC11N=COC21,1.5657,64.34,-0.2552,0.0037,0.2589,0.1217,22.446,-362.583851,-362.578526,-362.577582,-362.612917,8
14356,C1C2OC11C=CCC21,2.2991,69.24,-0.2302,-0.001,0.2292,0.132075,24.317,-346.505002,-346.499288,-346.498343,-346.53436,8
14357,C1C2CC11CC=CC21,0.3155,76.93,-0.2391,0.018,0.257,0.156875,25.069,-310.603204,-310.597441,-310.596497,-310.632551,8
14358,C1C2CC11OC=NC21,1.6134,64.14,-0.255,0.0054,0.2604,0.12164,22.469,-362.582174,-362.576849,-362.575905,-362.611239,8
14359,C1C2OC11CC=CC21,2.0412,69.2,-0.2315,0.0041,0.2356,0.131966,24.281,-346.507534,-346.501817,-346.500873,-346.536887,8
14360,C1N2CC11CC=CC21,2.1537,73.18,-0.2167,0.004,0.2207,0.145117,24.416,-326.623791,-326.618098,-326.617154,-326.653107,8
14361,C1C2CC11CCCC21,0.285,78.54,-0.2612,0.0871,0.3483,0.180677,26.829,-311.814642,-311.808256,-311.807312,-311.845086,8
14362,C1C2CC11CCOC21,1.5273,71.46,-0.2471,0.0914,0.3384,0.156638,25.242,-347.734499,-347.728391,-347.727447,-347.764559,8
14363,C1C2CC11COCC21,1.6221,71.57,-0.2414,0.0942,0.3356,0.156899,25.107,-347.729632,-347.723537,-347.722593,-347.75974,8
14364,C1C2CC11OCCC21,1.4295,71.32,-0.2412,0.0872,0.3284,0.156676,25.324,-347.732949,-347.726869,-347.725925,-347.763051,8
14365,C1C2CC11OCOC21,0.9,63.94,-0.2492,0.0748,0.324,0.132381,23.857,-383.651842,-383.645916,-383.644971,-383.681976,8
14366,C1C2OC11CCCC21,2.1589,70.91,-0.2304,0.0759,0.3064,0.155845,26.001,-347.721475,-347.715131,-347.714187,-347.752027,8
14367,C1C2OC11CCOC21,1.5957,63.99,-0.2392,0.0564,0.2956,0.131749,24.425,-383.636911,-383.630874,-383.629929,-383.666907,8
14368,C1C2OC11COCC21,1.3873,64.11,-0.2446,0.0663,0.3109,0.131929,24.332,-383.63294,-383.626897,-383.625953,-383.663029,8
14369,C1N2CC11COCC21,1.3466,67.95,-0.228,0.0658,0.2938,0.145097,24.476,-363.748452,-363.742449,-363.741504,-363.778443,8
14370,C1N2CC11OCCC21,1.2773,67.82,-0.2365,0.0603,0.2968,0.144868,24.702,-363.754458,-363.748427,-363.747483,-363.784579,8
14371,C1CC23CC(C2)CC13,0.0236,78.74,-0.2567,0.0937,0.3504,0.180891,26.663,-311.825974,-311.819898,-311.818954,-311.855592,8
14372,C1CC23CC(C2)OC13,1.6011,71.33,-0.2369,0.0816,0.3185,0.156628,25.351,-347.740756,-347.734911,-347.733967,-347.770209,8
14373,C1CC23CC(CC12)O3,1.5045,71.28,-0.2351,0.086,0.3211,0.156473,25.5,-347.753949,-347.748004,-347.74706,-347.78351,8
14374,C1OC23CC(C2)CC13,1.8627,70.85,-0.2412,0.083,0.3242,0.157054,25.101,-347.73977,-347.73395,-347.733005,-347.769239,8
14375,C1OC23CC(C2)OC13,0.8161,63.73,-0.2442,0.0559,0.3002,0.132493,23.886,-383.650011,-383.644394,-383.643449,-383.679336,8
14376,C1OC23CN(C2)CC13,1.3277,67.17,-0.2356,0.0749,0.3105,0.145501,24.275,-363.764228,-363.758512,-363.757568,-363.793649,8
14377,C1OC2CC3CC12C3,1.8262,71.27,-0.2452,0.0802,0.3254,0.156913,25.057,-347.73793,-347.732071,-347.731127,-347.767458,8
14378,C1OC2CC3CC12O3,1.0449,63.82,-0.2473,0.0544,0.3017,0.132299,24.061,-383.64599,-383.640243,-383.639299,-383.675471,8
14379,CC1(C)C2C3C1CN23,1.7976,73.69,-0.2342,0.0818,0.3159,0.165871,29.075,-327.861876,-327.85469,-327.853745,-327.892587,8
14380,CC1(C)C2C3CC1C23,0.2526,77.56,-0.244,0.0926,0.3367,0.177471,29.992,-311.824487,-311.817188,-311.816244,-311.855235,8
14381,CC1(C)C2C3CC1N23,1.6857,73.64,-0.2387,0.0814,0.3202,0.16618,28.985,-327.874608,-327.867411,-327.866467,-327.905332,8
14382,CC1(C)C2C3OC1C23,1.6937,69.86,-0.2276,0.083,0.3106,0.153219,28.603,-347.739658,-347.73258,-347.731636,-347.77026,8
14383,CC1(C)C2CC3C2N13,1.571,73.87,-0.2331,0.0908,0.3239,0.165864,29.091,-327.866526,-327.85937,-327.858426,-327.897183,8
14384,CC1(O)C2C3C1CN23,3.0832,66.71,-0.2343,0.0673,0.3016,0.142393,27.805,-363.793578,-363.78672,-363.785776,-363.823939,8
14385,CC1(O)C2C3CC1C23,1.1553,70.43,-0.2418,0.0787,0.3205,0.15387,28.827,-347.750862,-347.743839,-347.742895,-347.781361,8
14386,CC1(O)C2C3CC1N23,2.8132,66.61,-0.2395,0.0705,0.31,0.14234,27.91,-363.798519,-363.791552,-363.790607,-363.82905,8
14387,CC1(O)C2C3OC1C23,0.6072,62.76,-0.2267,0.0722,0.2989,0.129627,27.4,-383.664992,-383.658201,-383.657257,-383.69534,8
14388,CC1(C)C2C3CC3C12,0.2117,78.0,-0.2025,0.0776,0.2801,0.176926,31.025,-311.790617,-311.782979,-311.782035,-311.821921,8
14389,CC1(C)C2C3CC3N12,1.3819,74.77,-0.2128,0.0641,0.2769,0.165171,30.189,-327.831774,-327.824293,-327.823349,-327.862863,8
14390,CC1(C)C2C3CN3C12,1.665,74.79,-0.2166,0.0645,0.2812,0.165248,30.08,-327.829445,-327.821944,-327.820999,-327.860581,8
14391,CC1(C)C2C3NC3C12,1.6466,74.67,-0.2021,0.0711,0.2732,0.164853,30.392,-327.832549,-327.824869,-327.823925,-327.864361,8
14392,CC1(C)C2C3OC3C12,1.7477,70.5,-0.2265,0.056,0.2825,0.152115,29.625,-347.719379,-347.711766,-347.710822,-347.75138,8
14393,CC1(O)C2C3CC3C12,1.2739,70.71,-0.2061,0.0718,0.2779,0.152711,30.119,-347.715781,-347.70824,-347.707296,-347.747237,8
14394,CC1(O)C2C3CN3C12,1.5226,67.57,-0.2211,0.0612,0.2823,0.141219,29.071,-363.754165,-363.746852,-363.745908,-363.785194,8
14395,CC1(O)C2C3NC3C12,1.8498,68.04,-0.2062,0.0667,0.2729,0.141136,29.393,-363.759509,-363.752219,-363.751275,-363.790335,8
14396,CC1(O)C2C3OC3C12,1.3089,63.87,-0.2288,0.0526,0.2815,0.128439,28.615,-383.645672,-383.63849,-383.637546,-383.676435,8
14397,CC12CC3CC1CC23,0.1538,77.98,-0.2598,0.0962,0.356,0.179913,27.542,-311.846319,-311.839871,-311.838927,-311.876272,8
14398,CC12CC3CC1OC23,1.6106,70.38,-0.2372,0.0885,0.3258,0.155787,26.183,-347.769256,-347.762998,-347.762054,-347.799132,8
14399,CC12CC3OC1CC23,1.6855,70.75,-0.2362,0.0959,0.3321,0.155507,26.333,-347.767245,-347.760949,-347.760005,-347.797142,8
14400,CC12NC3CC1OC23,1.1974,66.82,-0.2272,0.0756,0.3028,0.144249,25.573,-363.807191,-363.801027,-363.800083,-363.837027,8
14401,CC12OC3CC1CC23,1.4821,70.36,-0.235,0.0974,0.3324,0.155706,26.257,-347.772909,-347.766636,-347.765692,-347.802799,8
14402,CC12OC3CC1NC23,1.3026,66.97,-0.2308,0.0808,0.3115,0.144316,25.51,-363.815067,-363.808916,-363.807972,-363.844894,8
14403,CC12OC3CC1OC23,0.2653,63.09,-0.2417,0.0756,0.3173,0.131392,24.925,-383.693694,-383.687604,-383.68666,-383.723514,8
14404,OC12CC3CC1CC23,1.2665,70.51,-0.2495,0.0796,0.3291,0.156366,26.404,-347.771502,-347.765318,-347.764374,-347.801216,8
14405,OC12CC3CC1OC23,2.5401,62.99,-0.2398,0.0697,0.3095,0.132063,25.112,-383.691479,-383.685436,-383.684492,-383.721196,8
14406,OC12CC3OC1CC23,0.9421,63.35,-0.2318,0.0691,0.3009,0.131966,25.159,-383.691122,-383.685111,-383.684167,-383.72075,8
14407,OC12CN3CC1CC23,2.1838,66.87,-0.2215,0.0718,0.2933,0.144712,25.593,-363.798188,-363.792114,-363.79117,-363.827849,8
14408,CC12C3CC1C(=O)C23,3.7188,68.89,-0.2325,0.0106,0.2431,0.130989,26.301,-346.580539,-346.573799,-346.572855,-346.611253,8
14409,CC12C3CC1C(=O)N23,4.4146,64.85,-0.2451,0.0044,0.2495,0.119183,25.507,-362.628566,-362.621937,-362.620993,-362.659198,8
14410,CC12C3CN1C(=O)C23,4.3826,65.11,-0.2424,0.0021,0.2445,0.119201,25.442,-362.619244,-362.612622,-362.611678,-362.6499,8
14411,CC12C3N1CC2C3=O,2.7751,65.22,-0.2339,-0.0067,0.2272,0.119159,25.478,-362.616481,-362.609874,-362.60893,-362.647074,8
14412,CC12C3NC1C(=O)C23,2.9309,65.19,-0.2196,0.0016,0.2212,0.119573,25.558,-362.615364,-362.608739,-362.607795,-362.646035,8
14413,CC12C3OC1C(=O)C23,3.9378,61.32,-0.228,-0.0038,0.2242,0.106485,25.042,-382.487298,-382.480736,-382.479792,-382.517945,8
14414,OC12C3CC1C(=O)C23,2.3496,61.36,-0.2373,0.0034,0.2407,0.107247,25.184,-382.497588,-382.491194,-382.49025,-382.527926,8
14415,OC12C3NC1C(=O)C23,3.2723,57.68,-0.2249,-0.0056,0.2193,0.095949,24.291,-398.532115,-398.525913,-398.524969,-398.562314,8
14416,CC12C3C(O)C1CN23,2.3173,67.71,-0.2293,0.0686,0.2979,0.142527,27.852,-363.792067,-363.784957,-363.784013,-363.822938,8
14417,CC12C3CC1C(O)C23,1.9687,71.23,-0.2384,0.0755,0.314,0.154337,28.696,-347.753533,-347.746324,-347.745379,-347.78445,8
14418,CC12C3OC1C(O)C23,0.9207,63.75,-0.226,0.0708,0.2968,0.130032,27.285,-383.664646,-383.657634,-383.65669,-383.695511,8
14419,CC1C2C3CC1C23C,0.462,78.82,-0.2326,0.0992,0.3318,0.177797,29.968,-311.829314,-311.821772,-311.820828,-311.860556,8
14420,CC1C2C3CC1C23O,1.1866,71.06,-0.2307,0.0745,0.3052,0.154311,28.727,-347.748141,-347.741007,-347.740063,-347.778937,8
14421,CC1C2C3OC1C23C,1.8782,71.23,-0.2251,0.0831,0.3083,0.153527,28.591,-347.744848,-347.737515,-347.736571,-347.775966,8
14422,CC1C2C3OC1C23O,0.871,63.62,-0.2282,0.0676,0.2958,0.13009,27.265,-383.664334,-383.657449,-383.656504,-383.694969,8
14423,CC1C2CC3N1C23C,1.6097,75.01,-0.229,0.097,0.326,0.166025,29.194,-327.872379,-327.864954,-327.86401,-327.903526,8
14424,CC1C2N3CC1C23C,1.7774,74.98,-0.2302,0.0935,0.3238,0.166026,29.178,-327.869864,-327.862418,-327.861474,-327.901054,8
14425,CN1C2C3CC1C23C,0.7427,75.69,-0.2025,0.0948,0.2974,0.165861,29.171,-327.86004,-327.852644,-327.8517,-327.891128,8
14426,OC1C2C3CC1C23O,1.8581,63.92,-0.2322,0.0703,0.3026,0.130954,27.377,-383.676521,-383.669711,-383.668767,-383.706998,8
14427,OC1C2C3NC1C23O,3.4907,59.83,-0.2214,0.0635,0.285,0.120209,26.04,-399.713995,-399.707598,-399.706654,-399.744144,8
14428,OC1C2C3OC1C23O,2.2999,55.97,-0.2379,0.0611,0.299,0.1072,25.458,-419.59443,-419.588083,-419.587139,-419.624579,8
14429,CC12CC3=CCC1C23,1.1013,78.92,-0.2043,-0.0273,0.177,0.154345,27.473,-310.572017,-310.565318,-310.564374,-310.602236,8
14430,CC12OC3=NCC1C23,3.9003,66.31,-0.2144,-0.0514,0.163,0.117404,26.026,-362.52919,-362.52259,-362.521646,-362.559429,8
14431,OC12CC3=CCC1C23,1.7355,71.35,-0.2085,-0.0326,0.1759,0.130822,26.247,-346.495969,-346.489638,-346.488694,-346.525808,8
14432,CC12CC3C=CC1C23,0.5223,75.81,-0.2144,0.0204,0.2347,0.155613,26.907,-310.645933,-310.63948,-310.638536,-310.675937,8
14433,CC12CC3C=CC1N23,1.7115,71.71,-0.2085,0.005,0.2136,0.143961,26.091,-326.692281,-326.68589,-326.684945,-326.722306,8
14434,CC12OC3C=CC1C23,1.4544,68.87,-0.2199,0.0035,0.2235,0.131143,25.723,-346.565027,-346.558752,-346.557808,-346.594924,8
14435,OC12CC3C=CC1C23,1.0338,68.04,-0.2113,0.0163,0.2275,0.131955,25.808,-346.568449,-346.562282,-346.561338,-346.598177,8
14436,OC12CN3C=NC1C23,1.4851,59.67,-0.2248,-0.0101,0.2147,0.108704,23.824,-378.655314,-378.64942,-378.648476,-378.684899,8
14437,CC12CC3CCC1C23,0.1874,77.86,-0.2429,0.0934,0.3363,0.179579,28.328,-311.862091,-311.855226,-311.854282,-311.892552,8
14438,CC12CC3COC1C23,1.5921,70.78,-0.2215,0.0988,0.3203,0.155483,26.777,-347.779219,-347.772602,-347.771658,-347.809531,8
14439,CC12CC3OCC1C23,1.7531,70.62,-0.2351,0.0941,0.3291,0.15555,26.785,-347.781856,-347.77525,-347.774306,-347.812151,8
14440,CC12OC3CCC1C23,1.554,70.56,-0.2189,0.0901,0.309,0.155317,26.961,-347.783392,-347.776729,-347.775785,-347.813755,8
14441,CC12OC3COC1C23,2.0244,63.65,-0.2134,0.0808,0.2941,0.131061,25.412,-383.695467,-383.689075,-383.688131,-383.725636,8
14442,OC12CC3CCC1C23,1.2243,70.16,-0.2421,0.0828,0.3249,0.155949,27.208,-347.785157,-347.778579,-347.777635,-347.815352,8
14443,OC12CC3COC1C23,0.6499,63.04,-0.2208,0.0792,0.3,0.131899,25.61,-383.701942,-383.695646,-383.694702,-383.731939,8
14444,OC12CC3OCC1C23,1.4936,63.1,-0.2395,0.0767,0.3163,0.131886,25.658,-383.704275,-383.697963,-383.697018,-383.734296,8
14445,OC12CN3CCC1C23,2.2999,66.65,-0.2155,0.0756,0.2911,0.144401,26.215,-363.815459,-363.80909,-363.808146,-363.845466,8
14446,CC12CC3C1C=CC23,0.2579,75.93,-0.217,0.0093,0.2263,0.15525,26.773,-310.621228,-310.614857,-310.613913,-310.651127,8
14447,CC12CN3C1C=CC23,1.9294,71.88,-0.2125,-0.0047,0.2077,0.143562,26.059,-326.649581,-326.643277,-326.642333,-326.679486,8
14448,CC12OC3C1C=CC23,1.7042,68.14,-0.2262,-0.0038,0.2224,0.130521,25.856,-346.534735,-346.528433,-346.527488,-346.564667,8
14449,OC12CC3C1C=CC23,1.3924,68.54,-0.2168,0.0103,0.2271,0.131706,25.605,-346.548391,-346.542255,-346.541311,-346.578123,8
14450,OC12CN3C1C=CC23,1.7012,64.94,-0.2241,-0.0051,0.219,0.120059,24.811,-362.579413,-362.573369,-362.572425,-362.609118,8
14451,CC12CC3C1CCC23,0.2163,78.48,-0.2748,0.0914,0.3662,0.179413,27.996,-311.84728,-311.840487,-311.839543,-311.877724,8
14452,CC12CC3C1COC23,1.4978,71.1,-0.2318,0.0993,0.3311,0.155431,26.484,-347.767619,-347.761095,-347.760151,-347.797871,8
14453,CC12CN3C1CCC23,1.8549,74.69,-0.2215,0.0876,0.309,0.16769,27.33,-327.87709,-327.870365,-327.869421,-327.907528,8
14454,CC12OC3C1CCC23,1.9992,70.64,-0.2219,0.0812,0.3031,0.154909,26.987,-347.76041,-347.753727,-347.752783,-347.790854,8
14455,CC12OC3C1COC23,1.4223,63.54,-0.2326,0.0778,0.3104,0.130805,25.457,-383.678074,-383.671675,-383.670731,-383.708299,8
14456,OC12CC3C1CCC23,1.2312,71.02,-0.2536,0.0806,0.3342,0.156118,26.714,-347.774976,-347.768513,-347.767569,-347.805104,8
14457,OC12CC3C1COC23,0.819,63.44,-0.2303,0.072,0.3023,0.132002,25.259,-383.694083,-383.687871,-383.686927,-383.724032,8
14458,OC12CN3C1CCC23,1.5978,67.57,-0.2393,0.0739,0.3132,0.144446,25.979,-363.80735,-363.800971,-363.800026,-363.837447,8
14459,CC12CC3CC1C2C3,0.0443,77.25,-0.2496,0.0943,0.3439,0.18061,27.506,-311.893299,-311.886819,-311.885874,-311.923318,8
14460,CC12CC3CC1C2O3,1.4867,69.72,-0.2258,0.0988,0.3246,0.156456,26.11,-347.810504,-347.80424,-347.803296,-347.840411,8
14461,CC12CC3CC1N2C3,1.5891,73.6,-0.2313,0.0917,0.323,0.168927,26.645,-327.935598,-327.92924,-327.928296,-327.965552,8
14462,CC12CC3OC1C2O3,1.9677,62.02,-0.2363,0.0943,0.3305,0.132393,24.569,-383.730979,-383.724959,-383.724015,-383.760772,8
14463,CC12OC3CC1C2C3,1.2828,69.92,-0.2265,0.0967,0.3232,0.156451,26.126,-347.81453,-347.808267,-347.807323,-347.844442,8
14464,CC12OC3CC1C2O3,1.7637,62.3,-0.2358,0.0986,0.3344,0.132349,24.602,-383.735511,-383.729498,-383.728554,-383.765284,8
14465,OC12CC3CC1C2C3,1.3539,69.61,-0.2372,0.0824,0.3196,0.157027,26.336,-347.813601,-347.807465,-347.806521,-347.843266,8
14466,OC12CC3CC1C2O3,0.7075,62.07,-0.2197,0.0746,0.2942,0.132846,24.947,-383.729384,-383.723467,-383.722523,-383.758939,8
14467,OC12CC3OC1C2O3,1.9688,54.49,-0.2313,0.0636,0.2949,0.108784,23.362,-419.64804,-419.642397,-419.641453,-419.677441,8
14468,CC12C3CC1(C)CC23,0.4822,78.83,-0.2313,0.0893,0.3207,0.177222,30.479,-311.83396,-311.826299,-311.825355,-311.865201,8
14469,CC12C3CC1(C)CN23,1.88,74.93,-0.2267,0.0831,0.3098,0.165596,29.626,-327.874947,-327.867423,-327.866479,-327.906089,8
14470,CC12C3CC1(C)OC23,1.8201,71.3,-0.2226,0.0895,0.3121,0.152973,29.168,-347.751496,-347.744054,-347.74311,-347.782613,8
14471,CC12C3CC1(O)CC23,0.7932,71.53,-0.2288,0.0769,0.3056,0.153533,29.403,-347.759089,-347.751589,-347.750645,-347.7903,8
14472,CC12C3CC1(O)CN23,1.9665,67.76,-0.2232,0.0685,0.2917,0.141665,28.638,-363.799434,-363.791943,-363.790999,-363.830888,8
14473,CC12CC3C(C1)C23O,1.2781,71.27,-0.2302,0.0688,0.299,0.153792,29.221,-347.753118,-347.745842,-347.744897,-347.783967,8
14474,CC12CC3C(O1)C23O,0.9698,63.91,-0.2257,0.0653,0.291,0.129504,27.881,-383.671161,-383.6641,-383.663156,-383.701916,8
14475,OC12C3CC1(O)CC23,1.6692,63.96,-0.2284,0.0663,0.2947,0.129994,28.174,-383.677101,-383.669975,-383.669031,-383.707925,8
14476,CC12CC3C(C1)C3C2,0.0087,76.6,-0.2601,0.0837,0.3437,0.180443,27.626,-311.892406,-311.885988,-311.885044,-311.92227,8
14477,CC12CC3C(C1)C3O2,1.3054,69.31,-0.2284,0.0858,0.3142,0.156161,26.307,-347.813507,-347.807288,-347.806344,-347.843285,8
14478,CC12CC3C(C1)N3C2,1.7504,72.83,-0.2316,0.0791,0.3107,0.168811,26.71,-327.932331,-327.926012,-327.925068,-327.962177,8
14479,CC12CC3C(O1)C3O2,1.4674,61.86,-0.2375,0.0862,0.3237,0.132003,24.814,-383.737499,-383.731519,-383.730575,-383.767166,8
14480,OC12CC3C(C1)C3C2,1.3604,69.18,-0.2538,0.0723,0.3261,0.156842,26.504,-347.815897,-347.809739,-347.808794,-347.845547,8
14481,OC12CC3C(C1)N3C2,1.3437,65.47,-0.2286,0.064,0.2926,0.145263,25.543,-363.854036,-363.848015,-363.84707,-363.883611,8
14482,CC12C3C1C1(C)C2N31,1.968,71.61,-0.2051,0.0746,0.2797,0.141108,27.99,-326.61535,-326.608202,-326.607257,-326.646134,8
14483,CC12C3C4C1C4(C)C23,0.1618,75.73,-0.2131,0.0896,0.3028,0.152654,28.943,-310.569375,-310.562106,-310.561162,-310.600216,8
14484,CC12C3C4C1C4(O)C23,1.5072,67.99,-0.2152,0.0757,0.2909,0.129104,27.714,-346.49057,-346.483695,-346.48275,-346.521001,8
14485,CC12C3C4N1C2C34O,0.8248,63.97,-0.2086,0.064,0.2726,0.117634,26.664,-362.535608,-362.528888,-362.527944,-362.565953,8
14486,CC12C3C4N1C4(C)C23,1.6868,71.66,-0.2074,0.075,0.2824,0.140998,28.107,-326.618402,-326.611242,-326.610297,-326.649189,8
14487,OC12C3C4C1C4(O)C23,1.285,60.51,-0.2208,0.0701,0.2908,0.10555,26.47,-382.412281,-382.405805,-382.404861,-382.442299,8
14488,CC1(C#C)C2CC1C2,0.5707,78.35,-0.2515,0.0486,0.3001,0.153475,29.862,-310.582508,-310.575052,-310.574108,-310.61366,8
14489,CC1(C#C)C2CC1O2,2.1179,70.97,-0.2435,0.0411,0.2846,0.128623,28.914,-346.493412,-346.48601,-346.485066,-346.524595,8
14490,CC1(C#C)C2CN1C2,1.6618,75.04,-0.229,0.0296,0.2586,0.141719,29.094,-326.605629,-326.598258,-326.597314,-326.636776,8
14491,CC1(C#N)C2CC1C2,4.0434,72.74,-0.2987,0.0296,0.3282,0.143217,27.779,-326.691951,-326.684828,-326.683884,-326.722971,8
14492,CC1(C#N)C2CC1N2,3.7228,69.2,-0.256,0.0198,0.2758,0.13168,27.174,-342.725609,-342.718537,-342.717592,-342.756637,8
14493,CC1(C#N)C2CC1O2,5.1126,65.52,-0.2638,0.0206,0.2843,0.118354,26.844,-362.601653,-362.594594,-362.59365,-362.632668,8
14494,CC1(C#N)C2CN1C2,4.2104,69.44,-0.2508,0.0093,0.2602,0.131391,27.06,-342.712921,-342.705881,-342.704937,-342.743921,8
14495,NC1(C#N)C2CC1C2,2.9641,69.39,-0.2667,0.0267,0.2934,0.132394,27.262,-342.739328,-342.732384,-342.73144,-342.770115,8
14496,NC1(C#N)C2CC1N2,2.8719,66.03,-0.2536,0.0173,0.271,0.120792,26.676,-358.772998,-358.766098,-358.765154,-358.8038,8
14497,NC1(C#N)C2CC1O2,4.1935,62.21,-0.26,0.0179,0.2779,0.107528,26.328,-378.648712,-378.641819,-378.640875,-378.679528,8
14498,OC1(C#C)C2CC1C2,1.1042,71.14,-0.253,0.0359,0.289,0.129837,28.625,-346.511987,-346.504825,-346.503881,-346.542838,8
14499,OC1(C#C)C2CC1N2,1.978,67.76,-0.242,0.0259,0.2679,0.118318,27.977,-362.547047,-362.539933,-362.538989,-362.577917,8
14500,OC1(C#C)C2CC1O2,1.6106,64.05,-0.2465,0.0279,0.2744,0.104911,27.706,-382.422336,-382.415175,-382.414231,-382.453308,8
14501,OC1(C#N)C2CC1C2,3.2552,65.68,-0.2891,0.0167,0.3058,0.119553,26.537,-362.6188,-362.612016,-362.611071,-362.649443,8
14502,OC1(C#N)C2CC1N2,2.7288,62.45,-0.2612,0.0062,0.2674,0.107927,25.939,-378.652497,-378.645751,-378.644807,-378.683159,8
14503,OC1(C#N)C2CC1O2,3.9633,58.75,-0.2684,0.0072,0.2756,0.094629,25.617,-398.527697,-398.52094,-398.519996,-398.558397,8
14504,CC1(C=O)C2CC1C2,2.5407,72.36,-0.2437,-0.0216,0.2221,0.153447,28.629,-347.757642,-347.750164,-347.749219,-347.789329,8
14505,CC1(C=O)C2CC1O2,2.9103,65.19,-0.2349,-0.0279,0.207,0.128987,27.649,-383.673563,-383.666217,-383.665273,-383.705173,8
14506,CC1(C=O)C2CN1C2,1.9876,68.7,-0.24,-0.0283,0.2117,0.141387,28.035,-363.781799,-363.7743,-363.773356,-363.813787,8
14507,OC1(C=O)C2CC1C2,2.355,66.13,-0.2604,-0.0419,0.2185,0.130808,26.698,-383.693861,-383.687128,-383.686184,-383.724611,8
14508,OC1(C=O)C2CC1N2,2.8348,61.55,-0.234,-0.0441,0.1899,0.118166,26.965,-399.72183,-399.714588,-399.713643,-399.753948,8
14509,OC1(C=O)C2CC1O2,1.3176,58.72,-0.2512,-0.0468,0.2044,0.105955,25.674,-419.609318,-419.602682,-419.601737,-419.639994,8
14510,CC1(CO)C2CC1C2,1.4535,74.78,-0.2579,0.0701,0.328,0.177886,30.938,-348.940845,-348.932992,-348.932048,-348.972738,8
14511,CC1(CO)C2CC1O2,1.5156,67.45,-0.2379,0.067,0.3048,0.15294,30.065,-384.858795,-384.850975,-384.850031,-384.890719,8
14512,CCC1(C)C2CC1C2,0.1384,81.89,-0.279,0.0886,0.3676,0.201002,32.309,-313.018372,-313.010236,-313.009291,-313.050526,8
14513,CCC1(C)C2CC1O2,1.9236,74.43,-0.2338,0.0852,0.319,0.17622,31.329,-348.936017,-348.927952,-348.927007,-348.968314,8
14514,CCC1(O)C2CC1C2,1.3499,74.93,-0.2549,0.0736,0.3285,0.177371,31.098,-348.953662,-348.94584,-348.944896,-348.985453,8
14515,CCC1(O)C2CC1O2,1.7573,67.36,-0.2527,0.0766,0.3293,0.153133,29.507,-384.872493,-384.864984,-384.864039,-384.904179,8
14516,COC1(C)C2CC1C2,1.0459,75.1,-0.2478,0.0913,0.3391,0.176805,30.827,-348.94245,-348.934418,-348.933474,-348.974941,8
14517,COC1(C)C2CC1O2,1.773,67.83,-0.2329,0.0796,0.3125,0.152031,29.859,-384.857723,-384.849833,-384.848889,-384.889858,8
14518,OCC1(O)C2CC1C2,2.3896,67.48,-0.2544,0.0633,0.3177,0.154359,29.502,-384.875979,-384.868544,-384.8676,-384.907394,8
14519,OCC1(O)C2CC1N2,2.1467,64.02,-0.2352,0.0519,0.287,0.143119,28.561,-400.910957,-400.90375,-400.902805,-400.942142,8
14520,OCC1(O)C2CC1O2,1.3809,60.19,-0.2535,0.0672,0.3206,0.130192,27.813,-420.794597,-420.787547,-420.786603,-420.825748,8
14521,CC1(CC1)C2CCC2,0.0441,82.05,-0.2561,0.0833,0.3394,0.200797,32.676,-313.051371,-313.042957,-313.042013,-313.084276,8
14522,CC1(CC1)C1CCO1,1.6301,74.47,-0.2438,0.0863,0.3302,0.177001,30.916,-348.977646,-348.969451,-348.968507,-349.010297,8
14523,CC1(CC1)C2COC2,1.8517,74.21,-0.2418,0.0789,0.3207,0.177011,30.798,-348.969178,-348.960852,-348.959908,-349.003235,8
14524,CC1(CN1)C1CCO1,1.4932,71.15,-0.2407,0.0761,0.3168,0.1658,30.022,-365.017609,-365.009502,-365.008558,-365.05059,8
14525,CC1(CO1)C1CCC1,1.7009,74.44,-0.2597,0.0876,0.3473,0.176785,31.019,-348.980283,-348.972132,-348.971188,-349.012777,8
14526,CC1(CO1)C1CCO1,3.2829,67.11,-0.2435,0.0773,0.3208,0.152757,29.38,-384.900146,-384.892095,-384.891151,-384.932949,8
14527,CC1(CO1)C1COC1,3.0463,66.86,-0.2437,0.0713,0.315,0.152998,29.213,-384.896584,-384.888609,-384.887665,-384.929185,8
14528,C1CC(C1)C2(CC2)O,1.331,75.19,-0.2338,0.0669,0.3008,0.176447,31.922,-348.975966,-348.96747,-348.966525,-349.009282,8
14529,OC1(CC1)C1CCO1,1.2588,67.09,-0.2383,0.0705,0.3088,0.152573,30.215,-384.898434,-384.890108,-384.889164,-384.931859,8
14530,C1CC1(C2COC2)O,3.26,67.48,-0.2357,0.0593,0.295,0.152766,30.059,-384.893241,-384.88494,-384.883996,-384.926684,8
14531,CC1(C#C)C2CCC12,0.8963,78.61,-0.2369,0.0545,0.2914,0.153063,30.732,-310.607109,-310.599273,-310.598329,-310.638658,8
14532,CC1(C#C)C2CCN12,1.9876,75.01,-0.2303,0.0441,0.2745,0.141188,29.927,-326.642416,-326.634699,-326.633755,-326.673893,8
14533,CC1(C#C)C2COC12,1.2626,71.43,-0.23,0.0401,0.2701,0.128837,29.191,-346.522947,-346.515319,-346.514374,-346.554438,8
14534,CC1(C#N)C2CCC12,4.3722,72.94,-0.2774,0.0353,0.3128,0.14296,28.521,-326.715781,-326.708324,-326.707379,-326.747164,8
14535,CC1(C#N)C2CCN12,5.2134,69.37,-0.2546,0.0238,0.2784,0.130967,27.805,-342.749509,-342.742147,-342.741203,-342.780832,8
14536,CC1(C#N)C2COC12,3.5077,65.88,-0.2584,0.0197,0.2781,0.118695,26.991,-362.630266,-362.623019,-362.622075,-362.661572,8
14537,NC1(C#N)C2CCC12,3.3052,69.79,-0.269,0.0278,0.2969,0.132081,28.036,-342.762839,-342.755559,-342.754615,-342.79399,8
14538,NC1(C#N)C2CNC12,4.5566,66.01,-0.2305,0.0192,0.2497,0.120385,27.428,-358.791117,-358.783871,-358.782927,-358.822348,8
14539,NC1(C#N)C2COC12,2.561,62.82,-0.2542,0.014,0.2682,0.107822,26.537,-378.673812,-378.66675,-378.665805,-378.704874,8
14540,OC1(C#C)C2CCC12,1.2007,71.62,-0.2393,0.0335,0.2728,0.12935,29.45,-346.532756,-346.525211,-346.524267,-346.564046,8
14541,OC1(C#C)C2COC12,1.7993,64.1,-0.2326,0.0207,0.2533,0.105354,27.628,-382.445497,-382.438328,-382.437384,-382.476526,8
14542,OC1(C#N)C2CCC12,3.8753,66.05,-0.2753,0.0133,0.2886,0.119146,27.28,-362.639324,-362.632162,-362.631218,-362.670426,8
14543,OC1(C#N)C2CNC12,5.7074,62.26,-0.2501,0.0121,0.2621,0.107944,26.176,-378.672442,-378.665615,-378.66467,-378.703256,8
14544,OC1(C#N)C2COC12,4.1242,58.69,-0.2635,-0.0012,0.2623,0.094956,25.635,-398.550655,-398.543775,-398.54283,-398.581596,8
14545,CC1(C=O)C2CCC12,3.2668,73.23,-0.2464,-0.0143,0.2321,0.153364,29.305,-347.790692,-347.78291,-347.781966,-347.8227,8
14546,CC1(C=O)C2CCN12,3.4231,69.18,-0.2419,-0.0233,0.2186,0.141551,28.552,-363.826855,-363.819229,-363.818284,-363.858656,8
14547,CC1(C=O)C2COC12,2.9004,66.27,-0.2463,-0.0239,0.2224,0.129335,27.716,-383.704333,-383.696868,-383.695923,-383.735956,8
14548,OC1(C=O)C2CCC12,2.584,67.04,-0.2497,-0.0308,0.2189,0.13013,27.604,-383.720313,-383.713095,-383.712151,-383.751608,8
14549,OC1(C=O)C2COC12,2.8442,60.56,-0.2386,-0.0392,0.1994,0.105761,26.167,-419.629272,-419.622254,-419.62131,-419.660481,8
14550,CC1(CO)C2CCC12,1.3558,75.05,-0.2488,0.0753,0.3241,0.176929,31.951,-348.969902,-348.961554,-348.96061,-349.002246,8
14551,CC1(CO)C2CCN12,2.4962,70.97,-0.2344,0.0832,0.3176,0.165881,30.638,-365.013453,-365.005473,-365.004529,-365.045507,8
14552,CC1(CO)C2COC12,2.1415,67.45,-0.2342,0.0658,0.3,0.152876,30.392,-384.885521,-384.877401,-384.876457,-384.917858,8
14553,CCC1(C)C2CCC12,0.1563,81.64,-0.2454,0.0881,0.3334,0.200534,33.153,-313.048012,-313.039532,-313.038588,-313.080441,8
14554,CCC1(C)C2COC12,1.6123,74.54,-0.2286,0.0801,0.3088,0.176373,31.627,-348.963956,-348.955624,-348.95468,-348.996742,8
14555,CCC1(O)C2CCC12,1.3063,74.36,-0.2411,0.0703,0.3114,0.176548,32.17,-348.973328,-348.965032,-348.964088,-349.005677,8
14556,CCC1(O)C2COC12,0.5803,67.27,-0.2253,0.0654,0.2907,0.152644,30.494,-384.88802,-384.880023,-384.879079,-384.92015,8
14557,COC1(C)C2CCC12,1.1003,74.77,-0.2374,0.0878,0.3252,0.176363,31.67,-348.967256,-348.958943,-348.957998,-348.999465,8
14558,COC1(C)C2COC12,1.4853,67.57,-0.2253,0.0731,0.2984,0.152239,30.119,-384.880737,-384.872631,-384.871687,-384.912899,8
14559,OCC1(O)C2CCC12,2.0092,67.21,-0.2367,0.0582,0.295,0.153921,30.258,-384.896781,-384.889051,-384.888107,-384.928491,8
14560,OCC1(O)C2COC12,0.722,60.04,-0.2242,0.0599,0.2841,0.129907,28.646,-420.811939,-420.80446,-420.803515,-420.843507,8
14561,C#CC#CC#CC#C,0.0096,119.42,-0.2383,-0.0774,0.1609,0.058203,27.635,-305.7702,-305.762411,-305.761467,-305.797957,8
14562,C#CC#CC#CC#N,5.3197,107.13,-0.2681,-0.102,0.1661,0.047967,25.334,-321.866369,-321.859002,-321.858058,-321.893193,8
14563,C(#CC#N)C#CC#N,0.0006,95.14,-0.3024,-0.1281,0.1744,0.037484,23.324,-337.959005,-337.951981,-337.951037,-337.98329,8
14564,C#CCC#CCC#C,0.3546,76.56,-0.2543,0.0312,0.2856,0.103391,31.447,-308.163476,-308.154396,-308.153452,-308.19938,8
14565,C#CCC#CCC#N,3.5743,71.62,-0.2709,0.0118,0.2827,0.093128,29.336,-324.270309,-324.261609,-324.260664,-324.306019,8
14566,C(C#CCC#N)C#N,1.5573,66.72,-0.2958,-0.0072,0.2886,0.08282,27.27,-340.375991,-340.367656,-340.366712,-340.411735,8
14567,C#CC#CCCC#N,3.2293,81.07,-0.2582,-0.0295,0.2287,0.093792,29.09,-324.289967,-324.281529,-324.280585,-324.323466,8
14568,C#CCCC#CC#C,0.4545,86.94,-0.2463,-0.0168,0.2295,0.104008,31.223,-308.183094,-308.174273,-308.173329,-308.216781,8
14569,C#CCCC#CC#N,4.6917,79.41,-0.2806,-0.0446,0.236,0.093899,28.872,-324.283198,-324.274784,-324.27384,-324.316745,8
14570,C(CC#N)C#CC#N,1.0213,73.54,-0.3029,-0.0579,0.2449,0.083599,26.834,-340.388515,-340.38046,-340.379516,-340.421882,8
14571,C#CCCCCC#C,0.0008,80.64,-0.2586,0.0519,0.3106,0.150587,34.071,-310.607973,-310.59836,-310.597416,-310.642949,8
14572,C#CCCCCC#N,3.4392,75.47,-0.27,0.0327,0.3027,0.140463,31.904,-326.716451,-326.707233,-326.706288,-326.75121,8
14573,C#CCCNCC#N,3.5719,72.45,-0.2551,0.0177,0.2727,0.129195,31.092,-342.748777,-342.739721,-342.738777,-342.783319,8
14574,C#CCCOCC#C,1.0074,74.09,-0.2607,0.0283,0.2889,0.126541,32.291,-346.519121,-346.509781,-346.508836,-346.553916,8
14575,C#CCCOCC#N,3.9857,68.94,-0.2748,0.005,0.2798,0.116286,30.215,-362.624539,-362.615569,-362.614625,-362.659169,8
14576,C#CCNCCC#N,3.9663,71.07,-0.2512,0.0314,0.2826,0.1296,30.985,-342.75159,-342.74265,-342.741706,-342.78619,8
14577,C#CCOCCC#N,3.4714,69.06,-0.2727,0.0164,0.2891,0.116287,30.205,-362.62673,-362.61775,-362.616806,-362.661379,8
14578,C(CCC#N)CC#N,0.0005,70.33,-0.3267,0.0209,0.3476,0.130306,29.779,-342.823969,-342.815137,-342.814193,-342.858512,8
14579,C(CNCC#N)C#N,0.9415,67.38,-0.2703,0.0068,0.2771,0.118981,29.015,-358.855809,-358.847121,-358.846176,-358.890181,8
14580,C(COCC#N)C#N,1.4805,63.93,-0.3054,-0.0066,0.2988,0.105994,28.172,-378.731013,-378.722394,-378.72145,-378.765501,8
14581,C#CC#CC#CC=O,3.6667,100.86,-0.2595,-0.1043,0.1553,0.057802,26.649,-342.932283,-342.924293,-342.923348,-342.965013,8
14582,C(=O)C#CC#CC#N,2.648,88.85,-0.2944,-0.1283,0.1661,0.047464,24.54,-359.02647,-359.018836,-359.017892,-359.059078,8
14583,C(=O)C#CC#CC=O,2.4353,83.38,-0.289,-0.1069,0.1822,0.057428,25.708,-380.094052,-380.08581,-380.084866,-380.128183,8
14584,C#CCCC#CC=O,3.3286,76.37,-0.268,-0.0633,0.2047,0.103858,29.978,-345.348794,-345.339723,-345.338779,-345.384162,8
14585,C(CC#N)C#CC=O,1.8795,70.7,-0.2784,-0.0746,0.2038,0.093576,27.927,-361.454917,-361.446212,-361.445268,-361.490074,8
14586,C#CCC#CCC=O,2.1728,72.46,-0.2515,-0.0309,0.2206,0.103171,30.346,-345.345443,-345.336329,-345.335385,-345.381885,8
14587,C(C=O)C#CCC#N,2.297,67.65,-0.2646,-0.0404,0.2241,0.092871,28.274,-361.451796,-361.443053,-361.442108,-361.488245,8
14588,C(C=O)C#CCC=O,1.8116,68.69,-0.2568,-0.0366,0.2203,0.102892,29.274,-382.527084,-382.517906,-382.516962,-382.564564,8
14589,C#CCN=CNC=O,1.965,69.51,-0.2557,-0.0226,0.233,0.105645,29.041,-378.711291,-378.702911,-378.701967,-378.744831,8
14590,C(C#N)N=CNC=O,5.1235,64.86,-0.2736,-0.0377,0.2359,0.095293,27.018,-394.817372,-394.809334,-394.808389,-394.850785,8
14591,C#CCN=COC=O,3.7404,63.92,-0.2757,-0.0307,0.245,0.092443,28.274,-398.577922,-398.56949,-398.568546,-398.611774,8
14592,C(C#N)N=COC=O,1.9588,60.27,-0.3011,-0.0401,0.2609,0.082018,26.299,-414.681215,-414.6732,-414.672256,-414.714584,8
14593,C(C=O)N=CNC=O,5.2082,65.39,-0.2455,-0.0339,0.2116,0.104811,28.203,-415.879687,-415.871116,-415.870172,-415.91439,8
14594,C(C=O)N=COC=O,2.6514,62.23,-0.2623,-0.0415,0.2208,0.091881,27.311,-435.753486,-435.745022,-435.744077,-435.787922,8
14595,N=COCC#CC#C,3.2844,77.48,-0.2588,-0.037,0.2218,0.09312,28.976,-361.394156,-361.385654,-361.384709,-361.428363,8
14596,N=COCC#CC#N,4.1476,70.29,-0.2883,-0.0644,0.2238,0.082846,26.756,-377.492001,-377.483881,-377.482936,-377.526087,8
14597,C#CC#CCCC=O,1.886,81.36,-0.2477,-0.0358,0.2118,0.103755,30.081,-345.359461,-345.350607,-345.349662,-345.393998,8
14598,C(CC#CC#N)C=O,3.466,74.14,-0.2725,-0.0528,0.2196,0.093582,27.8,-361.459116,-361.450648,-361.449703,-361.493546,8
14599,C#CC#CCNC=O,3.2393,77.97,-0.2501,-0.0284,0.2217,0.093698,29.148,-361.428938,-361.420424,-361.419479,-361.463186,8
14600,C(C#CC#N)NC=O,4.2518,70.6,-0.2762,-0.0554,0.2208,0.083509,26.877,-377.527818,-377.519716,-377.518772,-377.561815,8
14601,C#CC#CCOC=O,3.7675,73.13,-0.2637,-0.0419,0.2218,0.080875,27.958,-381.296868,-381.288556,-381.287612,-381.331033,8
14602,C(C#CC#N)OC=O,4.3423,66.13,-0.3012,-0.0699,0.2313,0.070601,25.755,-397.39396,-397.386031,-397.385086,-397.427993,8
14603,N=COCC#CC=O,2.2065,67.73,-0.2788,-0.0752,0.2035,0.092925,27.811,-398.559596,-398.550873,-398.549929,-398.595031,8
14604,C(CC#CC=O)C=O,1.9185,71.0,-0.2663,-0.0677,0.1986,0.103531,28.893,-382.524927,-382.515777,-382.514833,-382.561633,8
14605,C(C#CC=O)NC=O,3.9073,68.05,-0.2696,-0.07,0.1996,0.093528,27.954,-398.594376,-398.585643,-398.584698,-398.629899,8
14606,C(C#CC=O)OC=O,1.9353,63.35,-0.283,-0.0796,0.2034,0.080675,26.82,-418.461972,-418.453429,-418.452485,-418.497422,8
14607,N=COCCCC#C,3.345,73.94,-0.2633,0.0195,0.2827,0.139747,31.893,-363.824694,-363.815188,-363.814244,-363.860893,8
14608,N=COCCCC#N,5.2614,68.93,-0.2739,0.0105,0.2844,0.129517,29.778,-379.932161,-379.923029,-379.922085,-379.968247,8
14609,C#CCCCCC=O,2.1742,75.87,-0.2512,-0.0232,0.2281,0.150593,32.806,-347.785255,-347.775664,-347.77472,-347.82091,8
14610,C(CCC#N)CC=O,2.4183,70.77,-0.2606,-0.0317,0.2289,0.140375,30.692,-363.893374,-363.884156,-363.883212,-363.928863,8
14611,C(CNCC#N)C=O,2.3504,67.79,-0.2611,-0.0352,0.2259,0.128978,29.937,-379.925322,-379.916224,-379.91528,-379.960717,8
14612,C#CCOCCC=O,2.5942,69.45,-0.2572,-0.0293,0.228,0.126341,31.122,-383.695053,-383.685687,-383.684743,-383.730642,8
14613,C(COCC#N)C=O,3.2247,64.4,-0.2671,-0.0391,0.228,0.116055,29.08,-399.800008,-399.790995,-399.790051,-399.835502,8
14614,C(CNCC=O)C#N,1.8046,67.48,-0.2588,-0.0373,0.2215,0.128944,30.062,-379.928944,-379.91982,-379.918876,-379.964292,8
14615,C#CCCOCC=O,2.1806,68.52,-0.2602,-0.0314,0.2287,0.126145,31.313,-383.699986,-383.690519,-383.689575,-383.735769,8
14616,C(COCC=O)C#N,1.3602,63.62,-0.27,-0.0403,0.2297,0.115864,29.26,-399.806998,-399.797889,-399.796945,-399.84261,8
14617,C#CCCCNC=O,3.4309,72.4,-0.2539,0.0274,0.2813,0.140606,31.922,-363.8574,-363.84812,-363.847175,-363.893052,8
14618,C(CC#N)CNC=O,4.8479,67.1,-0.2632,0.0152,0.2784,0.130369,29.836,-379.965521,-379.956587,-379.955643,-380.001573,8
14619,C#CCCCOC=O,3.7284,68.83,-0.2717,0.0047,0.2764,0.127744,30.763,-383.728271,-383.719166,-383.718222,-383.763577,8
14620,C(CC#N)COC=O,4.0631,63.99,-0.2915,-0.005,0.2864,0.117507,28.666,-399.835206,-399.826471,-399.825527,-399.870339,8
14621,N=COCCCC=O,3.2521,69.36,-0.259,-0.029,0.23,0.139637,30.694,-401.002396,-400.992913,-400.991969,-401.038852,8
14622,N=COCCNC=O,4.9344,64.16,-0.2397,0.0021,0.2418,0.130902,28.887,-417.084928,-417.076533,-417.075589,-417.119114,8
14623,N=COCCOC=N,2.7248,64.68,-0.261,0.0183,0.2793,0.12927,29.469,-417.0435,-417.034601,-417.033657,-417.079173,8
14624,N=COCCOC=O,4.1348,60.59,-0.2703,0.0001,0.2704,0.117094,28.444,-436.946384,-436.937732,-436.936788,-436.98157,8
14625,C(CCC=O)CC=O,0.0024,71.24,-0.2525,-0.0305,0.2221,0.150425,31.61,-384.962582,-384.952966,-384.952022,-384.999032,8
14626,C(CC=O)CNC=O,3.3544,67.3,-0.2511,-0.0238,0.2273,0.140546,30.767,-401.035247,-401.02596,-401.025016,-401.071313,8
14627,C(CC=O)COC=O,2.8057,64.46,-0.2633,-0.0339,0.2294,0.127601,29.579,-420.905809,-420.896687,-420.895743,-420.941842,8
14628,C(COCC=O)C=O,1.3036,63.98,-0.2611,-0.0352,0.2259,0.125943,30.167,-420.875698,-420.866202,-420.865258,-420.91223,8
14629,C(CNC=O)NC=O,0.0005,63.16,-0.251,0.0205,0.2715,0.130573,29.973,-417.108868,-417.099896,-417.098951,-417.144032,8
14630,C(COC=O)NC=O,2.6408,59.17,-0.2673,0.0031,0.2704,0.117824,28.591,-436.980481,-436.971828,-436.970884,-437.015601,8
14631,C(COC=O)OC=O,5.4954,56.45,-0.2891,-0.0031,0.286,0.104722,27.463,-456.849119,-456.840547,-456.839603,-456.885625,8
14632,CC#CC#CC#CC,0.0005,113.25,-0.2197,-0.0349,0.1848,0.104726,30.762,-308.21995,-308.210488,-308.209543,-308.255531,8
14633,CC#CC#CCC#C,0.8066,90.12,-0.2327,-0.0076,0.2251,0.103928,31.228,-308.190269,-308.180959,-308.180015,-308.226737,8
14634,CC#CC#CCC#N,4.3212,84.94,-0.2479,-0.0241,0.2238,0.093622,29.156,-324.296643,-324.287707,-324.286762,-324.332961,8
14635,CC#CC#CCC=O,2.9417,86.63,-0.2361,-0.0355,0.2006,0.103671,30.171,-345.372524,-345.363171,-345.362227,-345.409257,8
14636,CC#CCC#CC#C,1.1775,87.09,-0.2419,-0.0136,0.2284,0.103797,31.448,-308.188935,-308.179627,-308.178683,-308.224701,8
14637,CC#CCC#CC#N,5.2812,79.87,-0.2681,-0.0412,0.2268,0.093646,29.139,-324.289287,-324.280381,-324.279436,-324.32494,8
14638,CC#CCC#CC=O,4.0855,77.36,-0.2616,-0.0607,0.2009,0.103611,30.231,-345.355166,-345.345592,-345.344647,-345.392806,8
14639,CC#CCCC#CC,0.0001,87.21,-0.2382,0.0521,0.2903,0.15056,34.29,-310.630031,-310.619391,-310.618446,-310.669575,8
14640,CC#CCCCC#C,0.7376,83.64,-0.2433,0.0445,0.2878,0.150588,34.205,-310.618681,-310.608591,-310.607647,-310.655529,8
14641,CC#CCCCC#N,4.1274,78.51,-0.2543,0.0263,0.2806,0.14043,32.056,-326.727184,-326.717487,-326.716543,-326.763714,8
14642,CC#CCNCC#N,4.6336,74.13,-0.2516,0.0154,0.267,0.129389,31.158,-342.759208,-342.749783,-342.748839,-342.795558,8
14643,CC#CCOCC#C,1.2336,77.64,-0.2475,0.0183,0.2658,0.126233,32.489,-346.524375,-346.514528,-346.513584,-346.561082,8
14644,CC#CCOCC#N,4.7561,72.6,-0.26,-0.0021,0.2578,0.115957,30.43,-362.629996,-362.620516,-362.619571,-362.666514,8
14645,CC#CCCCC=O,2.8171,78.95,-0.2462,-0.0225,0.2236,0.150509,32.961,-347.796269,-347.786155,-347.785211,-347.834599,8
14646,CC#CCCNC=O,3.5805,74.96,-0.2428,0.027,0.2698,0.140473,32.141,-363.868924,-363.859081,-363.858136,-363.907013,8
14647,CC#CCCOC=N,3.6463,76.79,-0.253,0.0206,0.2736,0.13969,32.012,-363.836865,-363.826829,-363.825885,-363.875912,8
14648,CC#CCCOC=O,4.3665,71.86,-0.2591,0.0051,0.2642,0.127733,30.874,-383.740502,-383.730899,-383.729954,-383.777829,8
14649,CC#CCNCC=O,3.1383,73.29,-0.2387,-0.0237,0.215,0.139465,32.158,-363.83111,-363.821352,-363.820407,-363.868338,8
14650,CC#CCOCC=O,3.2402,71.81,-0.2539,-0.0285,0.2253,0.125855,31.501,-383.705594,-383.695601,-383.694657,-383.743712,8
14651,CC#CCOC=NC,2.8499,79.92,-0.2466,0.0204,0.267,0.138557,32.605,-363.826904,-363.816736,-363.815792,-363.865319,8
14652,CN=COCCC#C,2.3746,76.2,-0.2519,0.0214,0.2733,0.138923,32.373,-363.82177,-363.812126,-363.811182,-363.858036,8
14653,CN=COCCC#N,2.5399,71.13,-0.2645,0.0097,0.2742,0.128611,30.341,-379.928578,-379.919294,-379.91835,-379.964438,8
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14655,CCC#CC#CC#C,1.6607,106.17,-0.231,-0.0452,0.1858,0.104834,30.886,-308.205763,-308.196919,-308.195975,-308.239458,8
14656,CCC#CC#CC#N,6.4821,96.27,-0.2644,-0.0712,0.1932,0.094798,28.471,-324.30443,-324.296027,-324.295083,-324.337952,8
14657,C#CC#CC#CCO,2.0963,98.18,-0.2347,-0.0551,0.1796,0.081251,29.452,-344.118376,-344.109747,-344.108803,-344.15186,8
14658,C(C#CC#CC#N)O,6.6773,88.06,-0.2676,-0.0812,0.1864,0.071054,27.171,-360.21621,-360.207978,-360.207034,-360.249553,8
14659,CCC#CC#CC=O,4.8589,91.64,-0.2566,-0.0796,0.177,0.104726,29.617,-345.369532,-345.360448,-345.359503,-345.405215,8
14660,C(C#CC#CC=O)O,4.6644,83.99,-0.263,-0.0836,0.1795,0.080988,28.333,-381.282296,-381.273432,-381.272488,-381.31723,8
14661,CCC#CC#CCC,0.0001,97.53,-0.2243,0.0004,0.2247,0.152067,33.581,-310.639513,-310.629692,-310.628747,-310.675309,8
14662,CCC#CC#CCO,1.3482,90.02,-0.2278,-0.0136,0.2142,0.128317,32.287,-346.553095,-346.543426,-346.542481,-346.589053,8
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14664,CC#CCC#CCO,1.429,78.09,-0.2424,0.032,0.2744,0.127153,32.925,-346.538652,-346.528447,-346.527503,-346.577309,8
14665,CCC#CCC#CC,0.2777,85.14,-0.2383,0.0493,0.2876,0.150873,34.15,-310.624232,-310.613833,-310.612889,-310.665028,8
14666,CCC#CCCC#C,0.8385,84.6,-0.2462,0.0439,0.2901,0.151045,33.958,-310.618097,-310.608179,-310.607235,-310.656505,8
14667,CCC#CCCC#N,4.3778,79.18,-0.2596,0.0255,0.2851,0.140837,31.84,-326.726183,-326.716654,-326.71571,-326.763418,8
14668,C#CCCC#CCO,1.711,77.23,-0.247,0.0289,0.2759,0.127352,32.707,-346.532644,-346.52295,-346.522005,-346.569124,8
14669,C(CC#N)C#CCO,4.9491,71.77,-0.2615,0.015,0.2765,0.117115,30.612,-362.640483,-362.631158,-362.630214,-362.676852,8
14670,CCC#CCCC=O,2.8598,79.25,-0.245,-0.0257,0.2194,0.150915,32.787,-347.794746,-347.784858,-347.783914,-347.831637,8
14671,CCC#CCNC=O,3.9436,75.81,-0.2459,0.0262,0.2721,0.140795,31.893,-363.865181,-363.855568,-363.854624,-363.902866,8
14672,CCC#CCOC=N,3.8787,75.89,-0.2595,0.02,0.2794,0.140241,31.736,-363.83139,-363.821809,-363.820865,-363.868821,8
14673,CCC#CCOC=O,4.3571,71.23,-0.2666,0.0019,0.2685,0.128025,30.732,-383.734631,-383.725253,-383.724308,-383.771884,8
14674,C(CC#CCO)C=O,1.4912,71.51,-0.2516,-0.031,0.2206,0.127458,31.444,-383.711924,-383.702287,-383.701343,-383.749075,8
14675,C(C#CCO)NC=O,3.672,68.82,-0.25,0.0215,0.2715,0.117109,30.632,-399.779718,-399.770335,-399.769391,-399.816323,8
14676,OCC#CCOC=N,3.8478,68.65,-0.262,0.0121,0.2741,0.11654,30.501,-399.745686,-399.736331,-399.735387,-399.781933,8
14677,C(C#CCOC=O)O,4.5582,64.37,-0.2692,-0.0029,0.2662,0.104216,29.519,-419.648366,-419.639165,-419.638221,-419.684765,8
14678,CC#CCN=COC,3.3416,76.05,-0.2415,0.0251,0.2666,0.139063,32.584,-363.828292,-363.818188,-363.817244,-363.865803,8
14679,CCN=COCC#C,2.7315,73.85,-0.2471,0.0201,0.2672,0.139172,32.329,-363.815224,-363.80593,-363.804986,-363.850255,8
14680,CCN=COCC#N,3.275,69.26,-0.2623,-0.0011,0.2612,0.12874,30.367,-379.919557,-379.910609,-379.909664,-379.954452,8
14681,COC=NCCC#C,3.1312,76.48,-0.2499,0.0157,0.2656,0.13908,32.379,-363.820534,-363.810911,-363.809967,-363.856198,8
14682,COC=NCCC#N,5.4204,71.36,-0.2672,0.0024,0.2696,0.128863,30.276,-379.929291,-379.920038,-379.919094,-379.96478,8
14683,CCN=COCC=O,2.9406,70.31,-0.2566,-0.0386,0.218,0.138473,31.477,-400.994617,-400.985098,-400.984154,-401.031086,8
14684,COC=NCCC=O,3.6682,71.77,-0.2451,-0.0213,0.2239,0.138843,31.207,-400.997497,-400.987821,-400.986877,-401.034272,8
14685,CC#CC#CCCO,1.5595,88.79,-0.2276,-0.0013,0.2263,0.128051,32.439,-346.560725,-346.550838,-346.549893,-346.598949,8
14686,CCCC#CC#CC,0.2338,97.08,-0.2248,0.0022,0.227,0.151412,33.8,-310.640716,-310.630604,-310.62966,-310.678672,8
14687,CC#CC#CCOC,0.9047,90.42,-0.2298,-0.0125,0.2173,0.127375,31.999,-346.546664,-346.536793,-346.535849,-346.584288,8
14688,CCCC#CCC#C,0.884,83.09,-0.2462,0.0411,0.2873,0.150838,34.043,-310.613091,-310.603193,-310.602248,-310.650228,8
14689,CCCC#CCC#N,4.102,77.84,-0.2665,0.022,0.2885,0.140616,31.92,-326.720699,-326.711211,-326.710267,-326.75778,8
14690,COCC#CCC#C,1.0989,76.37,-0.2501,0.0303,0.2804,0.126867,32.226,-346.519817,-346.510201,-346.509257,-346.55619,8
14691,COCC#CCC#N,3.9868,71.39,-0.2643,0.0113,0.2756,0.116639,30.134,-362.626673,-362.617442,-362.616498,-362.662709,8
14692,C#CCC#CCCO,0.9317,74.62,-0.2494,0.0384,0.2878,0.127428,32.753,-346.533394,-346.523718,-346.522774,-346.570835,8
14693,C(CO)C#CCC#N,2.5411,69.89,-0.2698,0.0173,0.2872,0.117177,30.646,-362.640763,-362.631478,-362.630534,-362.677499,8
14694,CCCC#CCC=O,2.7997,78.9,-0.2449,-0.0262,0.2186,0.150637,32.918,-347.795322,-347.785392,-347.784448,-347.834172,8
14695,COCC#CCC=O,2.7086,72.5,-0.2492,-0.03,0.2192,0.126643,31.136,-383.701963,-383.692311,-383.691367,-383.738916,8
14696,C(CO)C#CCC=O,1.8573,71.14,-0.2479,-0.0284,0.2195,0.127197,31.654,-383.715497,-383.705789,-383.704845,-383.753033,8
14697,CCCC#CCCC,0.0,89.46,-0.2381,0.0615,0.2997,0.198334,36.574,-313.062302,-313.051639,-313.050695,-313.100308,8
14698,CCCC#CCCO,1.367,81.67,-0.2414,0.0589,0.3003,0.174912,35.297,-348.98266,-348.972201,-348.971257,-349.020604,8
14699,CCCC#CCOC,0.9173,82.85,-0.2412,0.0425,0.2836,0.174316,34.792,-348.969571,-348.959159,-348.958215,-349.007348,8
14700,COCC#CCCO,1.6507,75.09,-0.2452,0.0397,0.2849,0.150901,33.515,-384.889818,-384.879622,-384.878677,-384.927258,8
14701,COCC#CCOC,1.1335,76.48,-0.2508,0.0337,0.2845,0.150337,33.002,-384.876342,-384.86621,-384.865266,-384.913103,8
14702,C(CO)C#CCCO,0.0006,73.93,-0.2447,0.0561,0.3008,0.151482,34.019,-384.902995,-384.892738,-384.891794,-384.940988,8
14703,CCOC=NCC#C,2.7477,73.69,-0.2474,0.0242,0.2716,0.139204,32.361,-363.822023,-363.812689,-363.811745,-363.856992,8
14704,CCOC=NCC#N,2.1769,69.13,-0.2662,0.0059,0.2721,0.128963,30.286,-379.930248,-379.921271,-379.920326,-379.965074,8
14705,CCCN=CNC=O,1.8162,75.8,-0.2489,-0.0169,0.232,0.153063,31.726,-381.155422,-381.146241,-381.145297,-381.190007,8
14706,CCCN=COC=O,4.3592,69.6,-0.2623,-0.0238,0.2386,0.139863,30.978,-401.022647,-401.01341,-401.012466,-401.057494,8
14707,CCOC=NCC=O,4.2606,71.44,-0.2408,-0.0204,0.2204,0.138585,31.372,-401.00215,-400.992554,-400.99161,-401.039057,8
14708,C(CO)N=CNC=O,2.8463,69.41,-0.257,-0.0292,0.2278,0.129906,30.089,-417.080575,-417.071799,-417.070855,-417.115213,8
14709,C(CO)N=COC=O,2.9896,62.65,-0.2736,-0.0353,0.2383,0.116685,29.348,-436.947596,-436.938786,-436.937842,-436.982412,8
14710,CCCN=COCC,2.8178,80.62,-0.2402,0.0297,0.2699,0.186361,35.125,-366.265302,-366.25497,-366.254026,-366.302152,8
14711,CCOC=NCCO,4.6471,74.59,-0.2453,0.0128,0.2581,0.163549,33.127,-402.193193,-402.183457,-402.182513,-402.2294,8
14712,CCCCC#CC#C,1.4338,91.21,-0.2394,-0.0078,0.2315,0.151197,33.932,-310.627892,-310.618257,-310.617312,-310.662894,8
14713,CCCCC#CC#N,5.5765,83.96,-0.2818,-0.0355,0.2463,0.141131,31.564,-326.729055,-326.719834,-326.71889,-326.763909,8
14714,CCOCC#CC#C,1.5472,84.58,-0.2437,-0.0222,0.2216,0.12712,32.165,-346.538665,-346.529315,-346.528371,-346.573424,8
14715,CCOCC#CC#N,5.647,77.1,-0.2774,-0.0501,0.2273,0.116946,29.896,-362.638332,-362.629363,-362.628419,-362.672991,8
14716,COCCC#CC#C,1.3295,83.98,-0.243,-0.0124,0.2306,0.127638,32.0,-346.540212,-346.530894,-346.52995,-346.574847,8
14717,COCCC#CC#N,5.0275,76.82,-0.2758,-0.0404,0.2353,0.117475,29.714,-362.640817,-362.631884,-362.63094,-362.675337,8
14718,C#CC#CCCCO,2.3039,83.54,-0.2407,-0.009,0.2316,0.127766,32.647,-346.54694,-346.537516,-346.536572,-346.581748,8
14719,C(CC#CC#N)CO,6.3474,76.34,-0.281,-0.0368,0.2442,0.117652,30.304,-362.647848,-362.638824,-362.637879,-362.682543,8
14720,CCCCC#CC=O,4.1844,81.07,-0.2621,-0.0566,0.2054,0.151061,32.645,-347.794036,-347.784139,-347.783194,-347.831054,8
14721,CCOCC#CC=O,3.9672,74.71,-0.2676,-0.0619,0.2058,0.126977,30.962,-383.705202,-383.695644,-383.6947,-383.741101,8
14722,COCCC#CC=O,4.1806,74.2,-0.2654,-0.0601,0.2053,0.127375,30.826,-383.706237,-383.696639,-383.695695,-383.742582,8
14723,C(CC#CC=O)CO,4.5045,73.59,-0.2631,-0.0579,0.2052,0.127598,31.39,-383.713112,-383.703426,-383.702482,-383.749737,8
14724,CCC#CCCCO,1.2814,81.48,-0.2404,0.0618,0.3022,0.174898,35.302,-348.981307,-348.970842,-348.969898,-349.019478,8
14725,CCC#CCCOC,1.0912,82.22,-0.2423,0.0573,0.2995,0.174723,34.727,-348.974837,-348.964467,-348.963523,-349.011886,8
14726,CCCCC#CCC,0.148,88.92,-0.2384,0.0634,0.3018,0.198381,36.547,-313.061893,-313.051241,-313.050297,-313.100164,8
14727,CCCCC#CCO,1.2291,81.85,-0.2402,0.0381,0.2782,0.174667,35.315,-348.976625,-348.966159,-348.965214,-349.014362,8
14728,CCC#CCOCC,0.7711,82.7,-0.2411,0.0436,0.2847,0.174242,34.888,-348.974493,-348.964116,-348.963171,-349.011578,8
14729,CCOCC#CCO,1.2644,75.67,-0.2495,0.0317,0.2811,0.150496,33.648,-384.888945,-384.878752,-384.877808,-384.925815,8
14730,COCCC#CCO,1.7066,74.94,-0.2457,0.0347,0.2804,0.150931,33.508,-384.889563,-384.879351,-384.878407,-384.927048,8
14731,C(CC#CCO)CO,1.3163,74.41,-0.2421,0.0368,0.2789,0.151172,34.074,-384.895968,-384.885682,-384.884737,-384.933565,8
14732,CCCCN=COC,2.8557,79.74,-0.2416,0.0281,0.2697,0.186508,35.05,-366.259753,-366.249386,-366.248441,-366.296249,8
14733,CCCOC=NCC,2.9121,79.98,-0.2413,0.0327,0.274,0.186649,34.96,-366.265207,-366.25513,-366.254186,-366.301282,8
14734,CCN=COCCO,1.6472,72.31,-0.2449,0.028,0.2729,0.163776,33.244,-402.187147,-402.177619,-402.176675,-402.222505,8
14735,COC=NCCCO,2.063,72.65,-0.245,0.0269,0.2719,0.163062,33.788,-402.179567,-402.169396,-402.168452,-402.215963,8
14736,COCCN=COC,2.3361,74.39,-0.2381,0.0192,0.2572,0.162632,33.232,-402.174007,-402.163788,-402.162844,-402.211151,8
14737,CC#CCCCCO,1.4761,81.17,-0.2407,0.0615,0.3022,0.174403,35.507,-348.982536,-348.971821,-348.970876,-349.020695,8
14738,CC#CCOCCO,2.3019,74.52,-0.2498,0.0336,0.2834,0.151007,33.302,-384.897967,-384.887908,-384.886964,-384.9353,8
14739,CCCCCC#CC,0.1804,88.67,-0.2392,0.0651,0.3043,0.197848,36.759,-313.062573,-313.051695,-313.050751,-313.10038,8
14740,CCCOCC#CC,0.7022,82.32,-0.241,0.043,0.2841,0.1737,35.112,-348.975027,-348.964346,-348.963402,-349.013069,8
14741,CCOCCC#CC,1.0567,82.0,-0.2428,0.0622,0.305,0.174018,35.039,-348.980945,-348.97031,-348.969366,-349.019427,8
14742,CC#CCCCOC,0.8717,81.95,-0.2412,0.0631,0.3044,0.174012,35.006,-348.97484,-348.964143,-348.963199,-349.013086,8
14743,CCCCOC=NC,2.9309,81.44,-0.2447,0.0282,0.2729,0.186275,34.993,-366.266035,-366.255621,-366.254677,-366.303007,8
14744,CN=COCCCO,4.1507,74.06,-0.2466,0.0263,0.2728,0.162748,33.736,-402.184741,-402.174509,-402.173565,-402.221753,8
14745,CN=COCCOC,3.2845,73.2,-0.2405,0.0365,0.277,0.162825,33.023,-402.179027,-402.169213,-402.168269,-402.21477,8
14746,CCCCCCC#C,0.877,85.67,-0.2573,0.0592,0.3165,0.198067,36.587,-313.051537,-313.041211,-313.040266,-313.087405,8
14747,CCCCCCC#N,4.2679,80.61,-0.312,0.0382,0.3502,0.187946,34.431,-329.160617,-329.15068,-329.149736,-329.19628,8
14748,CCCCNCC#N,4.3653,77.63,-0.2464,0.0237,0.2701,0.176548,33.67,-345.193122,-345.183305,-345.18236,-345.228722,8
14749,CCCCOCC#C,1.2983,79.27,-0.2541,0.0349,0.2889,0.173861,34.895,-348.962821,-348.952704,-348.95176,-348.998729,8
14750,CCCCOCC#N,4.6937,74.24,-0.2812,0.0116,0.2928,0.163616,32.83,-365.068972,-365.059219,-365.058275,-365.104743,8
14751,CCCOCCC#C,1.0616,79.0,-0.256,0.0556,0.3116,0.174069,34.918,-348.969622,-348.959488,-348.958544,-349.005543,8
14752,CCCOCCC#N,4.0338,74.05,-0.2717,0.0337,0.3054,0.163833,32.837,-365.077773,-365.068003,-365.067059,-365.113531,8
14753,CCOCCCC#C,1.4146,79.18,-0.2532,0.0573,0.3105,0.173996,34.949,-348.969033,-348.958903,-348.957959,-349.004963,8
14754,CCOCCCC#N,4.7361,74.17,-0.265,0.0361,0.3011,0.163838,32.803,-365.077594,-365.06785,-365.066906,-365.113334,8
14755,COCCCCC#C,1.034,78.96,-0.2538,0.0558,0.3096,0.174231,34.821,-348.964278,-348.954154,-348.95321,-349.000126,8
14756,COCCCCC#N,3.8286,73.9,-0.2622,0.0347,0.2969,0.164096,32.675,-365.073046,-365.06331,-365.062366,-365.108689,8
14757,COCCNCC#N,4.8273,70.69,-0.2448,0.0262,0.271,0.153057,31.694,-381.107862,-381.098474,-381.09753,-381.143123,8
14758,COCCOCC#C,1.3764,70.39,-0.2452,0.0295,0.2747,0.15062,32.93,-384.874689,-384.86508,-384.864136,-384.910346,8
14759,COCCOCC#N,3.1599,64.96,-0.2642,0.0189,0.2831,0.140473,30.885,-400.982207,-400.973123,-400.972179,-401.01656,8
14760,C#CCCCCCO,1.8487,78.3,-0.2585,0.058,0.3166,0.174626,35.314,-348.971421,-348.961295,-348.960351,-349.007181,8
14761,C(CCC#N)CCO,5.0724,73.27,-0.272,0.0369,0.3089,0.164491,33.156,-365.080302,-365.070571,-365.069626,-365.11584,8
14762,C(CNCC#N)CO,5.2593,70.29,-0.2483,0.0223,0.2706,0.153051,32.411,-381.112354,-381.102719,-381.101775,-381.147894,8
14763,C#CCOCCCO,2.5929,71.94,-0.2555,0.0333,0.2888,0.150355,33.637,-384.881781,-384.87184,-384.870896,-384.917654,8
14764,C(CO)COCC#N,5.7499,66.93,-0.2748,0.0098,0.2846,0.140089,31.575,-400.98767,-400.978092,-400.977148,-401.023408,8
14765,C#CCCOCCO,1.657,71.42,-0.2644,0.0493,0.3137,0.151293,33.131,-384.89206,-384.882507,-384.881563,-384.927433,8
14766,C(COCCO)C#N,2.5829,66.49,-0.2742,0.0272,0.3014,0.140966,31.123,-400.999494,-400.990275,-400.989331,-401.034744,8
14767,CCCCCCC=O,2.8835,80.95,-0.2474,-0.0184,0.229,0.197932,35.37,-350.229169,-350.218814,-350.21787,-350.265851,8
14768,CCCCCNC=O,3.7027,77.45,-0.2488,0.0346,0.2834,0.187945,34.476,-366.301622,-366.291563,-366.290618,-366.338387,8
14769,CCCCCOC=O,4.2598,74.04,-0.2763,0.0102,0.2865,0.175171,33.318,-386.173369,-386.163493,-386.162549,-386.209771,8
14770,CCCCOCC=O,3.0254,73.76,-0.2557,-0.0265,0.2292,0.173498,33.915,-386.143987,-386.133751,-386.132806,-386.180757,8
14771,CCCOCCC=O,2.9589,74.36,-0.2531,-0.0248,0.2283,0.173842,33.755,-386.145799,-386.135627,-386.134683,-386.182537,8
14772,CCOCCCC=O,3.0826,74.54,-0.2512,-0.021,0.2302,0.173842,33.738,-386.147051,-386.136899,-386.135955,-386.183757,8
14773,CCOCCNC=O,4.0731,71.13,-0.2477,0.0353,0.283,0.16423,32.573,-402.222052,-402.212415,-402.211471,-402.258204,8
14774,CCOCCOC=N,3.8005,71.04,-0.2534,0.0334,0.2868,0.163657,32.531,-402.188182,-402.178607,-402.177663,-402.223889,8
14775,CCOCCOC=O,4.5218,66.48,-0.2694,0.0155,0.2849,0.151419,31.537,-422.092162,-422.082772,-422.081828,-422.127683,8
14776,COCCCCC=O,2.8733,74.23,-0.25,-0.021,0.229,0.174109,33.602,-386.141684,-386.131544,-386.130599,-386.178299,8
14777,COCCCNC=O,3.3912,70.92,-0.2515,0.0323,0.2838,0.164146,32.697,-402.213643,-402.203812,-402.202868,-402.250212,8
14778,COCCCOC=N,4.3399,72.51,-0.2586,0.0219,0.2805,0.163279,32.681,-402.181014,-402.170958,-402.170013,-402.21813,8
14779,COCCCOC=O,4.8037,67.47,-0.2656,0.0077,0.2733,0.151252,31.57,-422.084671,-422.074998,-422.074054,-422.121015,8
14780,COCCOCC=O,2.8094,67.01,-0.2584,-0.029,0.2294,0.149635,32.195,-422.054878,-422.044812,-422.043868,-422.091714,8
14781,C(CCC=O)CCO,3.3635,73.59,-0.2486,-0.0195,0.2291,0.174488,34.104,-386.14902,-386.138865,-386.137921,-386.185571,8
14782,C(CCO)CNC=O,4.0978,70.01,-0.2497,0.0327,0.2824,0.16447,33.237,-402.221463,-402.211581,-402.210637,-402.258393,8
14783,OCCCCOC=N,2.5249,71.8,-0.2597,0.0233,0.2831,0.163712,33.182,-402.189518,-402.179458,-402.178514,-402.226475,8
14784,C(CCOC=O)CO,3.8475,66.77,-0.2745,0.0088,0.2833,0.151657,32.069,-422.093245,-422.083557,-422.082613,-422.129516,8
14785,C(CO)COCC=O,3.721,66.49,-0.2569,-0.0275,0.2294,0.15,32.646,-422.062933,-422.052885,-422.051941,-422.099638,8
14786,C(COCCO)C=O,1.5179,66.81,-0.2594,-0.031,0.2284,0.151052,32.0,-422.068015,-422.058418,-422.057474,-422.104194,8
14787,CCCCCCCC,0.0,90.68,-0.2954,0.0904,0.3858,0.24536,39.147,-315.494806,-315.483695,-315.48275,-315.531757,8
14788,CCCCCCCO,1.3122,83.35,-0.2612,0.0815,0.3427,0.221952,37.867,-351.414823,-351.403926,-351.402982,-351.451614,8
14789,CCCCCCOC,1.0163,84.1,-0.2494,0.0892,0.3386,0.221599,37.35,-351.407713,-351.39684,-351.395896,-351.444546,8
14790,CCCCCOCC,0.8504,84.3,-0.2476,0.0901,0.3377,0.221386,37.482,-351.413073,-351.402189,-351.401245,-351.449978,8
14791,CCCCOCCC,0.8453,84.18,-0.2475,0.0906,0.3381,0.221405,37.486,-351.412879,-351.401976,-351.401032,-351.449857,8
14792,CCCCOCCO,2.3016,76.6,-0.2594,0.084,0.3434,0.198601,35.718,-387.335911,-387.325572,-387.324628,-387.372418,8
14793,CCCOCCCO,2.1759,76.88,-0.2492,0.0785,0.3278,0.197921,36.226,-387.332017,-387.321303,-387.320359,-387.368926,8
14794,CCCOCCOC,0.2111,77.41,-0.2495,0.0868,0.3363,0.197579,35.753,-387.32419,-387.313471,-387.312527,-387.361213,8
14795,CCOCCCCO,0.4688,76.99,-0.249,0.0799,0.3289,0.197962,36.215,-387.333126,-387.322446,-387.321501,-387.369893,8
14796,CCOCCCOC,1.8896,77.7,-0.2485,0.0872,0.3356,0.19757,35.699,-387.325059,-387.314396,-387.313452,-387.361906,8
14797,CCOCCOCC,0.0008,77.73,-0.2484,0.0879,0.3363,0.197377,35.87,-387.329722,-387.319026,-387.318081,-387.366658,8
14798,COCCCCCO,2.3339,76.77,-0.2505,0.0795,0.33,0.198172,36.077,-387.327601,-387.316937,-387.315993,-387.364289,8
14799,COCCCCOC,0.0001,77.52,-0.2507,0.0898,0.3404,0.197823,35.565,-387.320603,-387.309962,-387.309018,-387.357336,8
14800,COCCOCCO,1.7712,69.85,-0.2587,0.0758,0.3345,0.174774,34.005,-423.246864,-423.236712,-423.235768,-423.283364,8
14801,C(CCCO)CCO,0.0001,76.04,-0.2617,0.0805,0.3422,0.198546,36.59,-387.334843,-387.324158,-387.323214,-387.371478,8
14802,C(CO)COCCO,3.318,69.34,-0.2604,0.0739,0.3343,0.175101,34.481,-423.254971,-423.244816,-423.243872,-423.291362,8
14803,C#CC1CCC1C#C,0.9194,76.03,-0.2511,0.0361,0.2872,0.128743,30.434,-309.388089,-309.380005,-309.379061,-309.420499,8
14804,C#CC1CCC1C#N,4.0462,70.95,-0.2705,0.0186,0.289,0.118577,28.251,-325.495818,-325.488105,-325.48716,-325.528102,8
14805,C#CC1CNC1C#N,4.6547,67.5,-0.2555,0.0052,0.2607,0.107209,27.476,-341.530357,-341.52276,-341.521816,-341.562548,8
14806,C#CC1COC1C#C,1.4131,68.37,-0.2608,0.0143,0.2751,0.104767,28.648,-345.304554,-345.296642,-345.295697,-345.337279,8
14807,C#CC1COC1C#N,4.0229,63.32,-0.2824,-0.0073,0.2751,0.094491,26.588,-361.409113,-361.401576,-361.400632,-361.441523,8
14808,C#CC1NCC1C#N,4.7308,67.75,-0.2539,0.0087,0.2626,0.107263,27.389,-341.530963,-341.523397,-341.522453,-341.563116,8
14809,C#CC1OCC1C#N,2.4913,63.5,-0.2785,-0.0031,0.2754,0.094581,26.485,-361.410349,-361.402816,-361.401872,-361.44289,8
14810,N#CC1CCC1C#N,6.4095,65.83,-0.3212,-0.0015,0.3197,0.108326,26.176,-341.600395,-341.593042,-341.592098,-341.632499,8
14811,N#CC1CNC1C#N,7.0623,62.59,-0.2749,-0.0131,0.2618,0.096903,25.419,-357.634261,-357.627024,-357.62608,-357.666269,8
14812,N#CC1COC1C#N,5.3571,58.52,-0.3068,-0.0259,0.2809,0.084142,24.569,-377.511548,-377.504351,-377.503407,-377.543843,8
14813,O=CC1CCC1C#C,2.9606,71.09,-0.2459,-0.0225,0.2234,0.128816,29.264,-346.565641,-346.557568,-346.556624,-346.598622,8
14814,O=CC1CCC1C#N,4.315,65.98,-0.2602,-0.042,0.2182,0.118603,27.126,-362.672192,-362.664466,-362.663521,-362.705121,8
14815,O=CC1CNC1C#N,5.4291,62.6,-0.2617,-0.0401,0.2216,0.107236,26.367,-378.708051,-378.700484,-378.69954,-378.740691,8
14816,O=CC1COC1C#C,1.0676,63.83,-0.2546,-0.0359,0.2187,0.104854,27.427,-382.481793,-382.47391,-382.472966,-382.515161,8
14817,O=CC1COC1C#N,4.6027,58.37,-0.2785,-0.0515,0.227,0.094434,25.361,-398.585807,-398.578298,-398.577353,-398.618777,8
14818,O=CC1NCC1C#N,5.2788,62.41,-0.255,-0.0472,0.2078,0.10725,26.364,-378.709628,-378.702027,-378.701083,-378.742474,8
14819,O=CC1OCC1C#C,2.6961,63.22,-0.2504,-0.0393,0.2111,0.10457,27.627,-382.483406,-382.475429,-382.474485,-382.516876,8
14820,O=CC1OCC1C#N,4.0797,58.38,-0.2674,-0.0563,0.2111,0.094253,25.577,-398.587524,-398.579882,-398.578938,-398.620969,8
14821,O=CN1CCC1C#C,3.9615,69.53,-0.2452,0.0173,0.2625,0.117907,28.051,-362.633275,-362.625204,-362.624259,-362.667445,8
14822,O=CN1CCC1C#N,4.1251,64.42,-0.2649,-0.0052,0.2597,0.107637,26.02,-378.737569,-378.729925,-378.72898,-378.770702,8
14823,O=CC1CCC1C=O,4.6459,66.1,-0.2418,-0.0342,0.2076,0.128869,27.725,-383.745248,-383.737371,-383.736427,-383.778286,8
14824,O=CC1CCN1C=O,2.954,64.69,-0.2524,-0.0478,0.2046,0.117872,26.984,-399.811748,-399.803764,-399.80282,-399.845441,8
14825,O=CC1COC1C=O,4.9172,59.05,-0.2443,-0.0461,0.1981,0.104812,26.038,-419.658414,-419.650689,-419.649745,-419.691803,8
14826,CN=C1OCC1C#C,1.7708,70.38,-0.254,0.0198,0.2738,0.11724,28.892,-362.616572,-362.60831,-362.607366,-362.649792,8
14827,CN=C1OCC1C#N,3.8603,65.4,-0.2731,-0.0007,0.2724,0.106986,26.818,-378.721714,-378.713839,-378.712894,-378.754658,8
14828,CN=C1CCN1C=O,3.6015,71.04,-0.2478,-0.0227,0.2252,0.130314,28.321,-379.935882,-379.927813,-379.926868,-379.968747,8
14829,CN=C1OCC1C=O,1.9211,65.3,-0.257,-0.0382,0.2189,0.117373,27.606,-399.796968,-399.788781,-399.787836,-399.830519,8
14830,CCC1COC1=NC,1.9476,74.67,-0.2469,0.032,0.2788,0.164763,31.432,-365.06483,-365.055845,-365.0549,-365.098933,8
14831,CN=C1OCC1CO,2.3169,67.44,-0.2566,0.0201,0.2767,0.142051,29.477,-400.98842,-400.980016,-400.979072,-401.02183,8
14832,CNC1COC1=NC,2.3371,71.61,-0.2278,0.0278,0.2556,0.153499,30.678,-381.097433,-381.088578,-381.087633,-381.131407,8
14833,COC1CNC1=NC,1.7559,71.89,-0.2246,0.026,0.2506,0.152728,31.261,-381.09313,-381.084035,-381.083091,-381.127835,8
14834,COC1COC1=NC,1.2102,68.05,-0.2444,0.0191,0.2635,0.140791,29.833,-400.975402,-400.966643,-400.965699,-401.009356,8
14835,CCC1CCC1C#C,0.6725,80.98,-0.2528,0.0492,0.3021,0.176102,33.037,-311.832411,-311.8236,-311.822656,-311.865704,8
14836,CCC1CCC1C#N,4.0662,75.58,-0.3005,0.0289,0.3295,0.16592,30.903,-327.941469,-327.933009,-327.932064,-327.974661,8
14837,CCC1CNC1C#N,4.5178,72.19,-0.2495,0.0156,0.2651,0.154637,30.094,-343.977787,-343.96948,-343.968535,-344.010783,8
14838,CCC1COC1C#C,1.989,73.45,-0.2517,0.0218,0.2735,0.152108,31.234,-347.750524,-347.741801,-347.740857,-347.784785,8
14839,CCC1COC1C#N,4.3246,68.12,-0.2778,0.0002,0.278,0.141871,29.209,-363.856493,-363.848164,-363.84722,-363.890151,8
14840,CCC1OCC1C#C,1.1731,73.69,-0.2497,0.0385,0.2882,0.152202,31.3,-347.755605,-347.746938,-347.745994,-347.789281,8
14841,CCC1OCC1C#N,2.7858,68.62,-0.2676,0.0167,0.2843,0.141952,29.2,-363.862718,-363.854403,-363.853459,-363.896289,8
14842,CCN1CCC1C#N,4.3802,73.62,-0.2384,0.0154,0.2538,0.154009,29.989,-343.977309,-343.968985,-343.968041,-344.010405,8
14843,CNC1CNC1C#N,4.8787,69.43,-0.2299,0.0165,0.2464,0.143288,29.482,-360.013718,-360.005472,-360.004527,-360.046769,8
14844,CNC1COC1C#N,4.2023,65.26,-0.2394,-0.0001,0.2393,0.130666,28.578,-379.893317,-379.885157,-379.884213,-379.926463,8
14845,COC1CCC1C#C,1.7007,74.33,-0.2439,0.0514,0.2953,0.152085,31.367,-347.746599,-347.737987,-347.737043,-347.7799,8
14846,COC1CCC1C#N,5.0,69.14,-0.2644,0.0322,0.2967,0.141934,29.222,-363.855482,-363.847241,-363.846297,-363.888631,8
14847,COC1CNC1C#N,4.7594,65.71,-0.2483,0.0128,0.261,0.130501,28.61,-379.890597,-379.882455,-379.881511,-379.923586,8
14848,COC1COC1C#C,2.4062,67.19,-0.2529,0.0214,0.2743,0.128115,29.599,-383.662453,-383.654012,-383.653068,-383.696058,8
14849,COC1COC1C#N,4.4391,61.69,-0.2781,-0.0041,0.274,0.117949,27.588,-399.770186,-399.762161,-399.761217,-399.803259,8
14850,OCC1CCC1C#C,0.7938,73.76,-0.2544,0.047,0.3014,0.152729,31.741,-347.753015,-347.744426,-347.743482,-347.786136,8
14851,OCC1CCC1C#N,2.8852,68.46,-0.2758,0.0267,0.3024,0.142546,29.595,-363.861776,-363.853547,-363.852603,-363.894772,8
14852,OCC1CNC1C#N,3.2539,65.04,-0.25,0.0134,0.2634,0.131238,28.813,-379.898077,-379.889984,-379.88904,-379.930918,8
14853,OCC1COC1C#C,2.2127,66.44,-0.252,0.0189,0.271,0.128782,29.914,-383.670615,-383.662186,-383.661241,-383.704175,8
14854,OCC1COC1C#N,3.3894,61.17,-0.2783,-0.0029,0.2754,0.118471,27.899,-399.776233,-399.76813,-399.767186,-399.809722,8
14855,OCC1NCC1C#N,4.5749,65.07,-0.2501,0.0215,0.2716,0.131833,28.364,-379.902219,-379.894242,-379.893298,-379.935455,8
14856,OCC1OCC1C#C,2.2662,66.19,-0.2512,0.0323,0.2835,0.129337,29.578,-383.676955,-383.668778,-383.667834,-383.710013,8
14857,OCC1OCC1C#N,3.1235,61.26,-0.2685,0.01,0.2785,0.119021,27.533,-399.782989,-399.775144,-399.7742,-399.815959,8
14858,CCC1CCC1C=O,2.9231,75.65,-0.243,-0.0197,0.2233,0.176131,31.835,-349.008642,-348.99983,-348.998885,-349.042643,8
14859,CCC1CCN1C=O,4.1832,73.77,-0.2395,0.0244,0.2639,0.16542,30.621,-365.081372,-365.072746,-365.071802,-365.115144,8
14860,CCC1COC1C=O,3.7554,68.15,-0.2423,-0.0281,0.2142,0.15214,29.969,-384.926612,-384.918016,-384.917071,-384.960626,8
14861,CCC1OCC1C=O,1.3059,68.81,-0.249,-0.0334,0.2155,0.15221,30.123,-384.931165,-384.92251,-384.921565,-384.965517,8
14862,CCN1CCC1C=O,2.8744,73.58,-0.2264,-0.0276,0.1988,0.164177,30.97,-365.049089,-365.040373,-365.039429,-365.082965,8
14863,COC1CCC1C=O,3.9463,69.19,-0.2418,-0.0153,0.2264,0.152203,30.201,-384.925424,-384.916857,-384.915913,-384.95915,8
14864,COC1CNC1C=O,3.9124,65.65,-0.2311,-0.0222,0.2088,0.140729,29.514,-400.962681,-400.954175,-400.953231,-400.99648,8
14865,COC1COC1C=O,2.2218,61.18,-0.2486,-0.0367,0.2119,0.128232,28.536,-420.844783,-420.836505,-420.835561,-420.878063,8
14866,OCC1CCC1C=O,1.5423,68.43,-0.2458,-0.0214,0.2244,0.152562,30.543,-384.929581,-384.920974,-384.920029,-384.96329,8
14867,OCC1CCN1C=O,5.0297,66.85,-0.2355,0.031,0.2665,0.14197,29.383,-401.00235,-400.993866,-400.992921,-401.036166,8
14868,OCC1COC1C=O,2.4892,60.74,-0.2504,-0.0386,0.2118,0.128466,28.935,-420.848561,-420.840095,-420.839151,-420.882639,8
14869,OCC1OCC1C=O,3.6071,61.06,-0.2536,-0.0382,0.2154,0.129127,28.44,-420.852016,-420.843817,-420.842872,-420.885624,8
14870,CCC1CCC1CC,0.1126,85.44,-0.2783,0.0848,0.3631,0.22345,35.568,-314.272822,-314.263299,-314.262354,-314.30694,8
14871,CCC1CCC1CO,1.345,78.25,-0.2601,0.0777,0.3379,0.199974,34.316,-350.193435,-350.184114,-350.18317,-350.227446,8
14872,CCC1CCC1OC,0.9836,78.93,-0.2429,0.084,0.3269,0.199475,33.937,-350.19076,-350.181447,-350.180503,-350.22485,8
14873,CCC1COC1CC,1.7531,78.44,-0.239,0.0823,0.3213,0.199514,33.864,-350.197736,-350.18826,-350.187316,-350.23302,8
14874,CCC1COC1CO,2.7902,70.73,-0.2451,0.0643,0.3094,0.176721,32.16,-386.119425,-386.110462,-386.109518,-386.153612,8
14875,CCC1OCC1CO,2.1622,71.38,-0.2401,0.0698,0.3099,0.17621,32.551,-386.117795,-386.108622,-386.107678,-386.152169,8
14876,CCC1OCC1OC,2.0995,72.04,-0.2444,0.074,0.3184,0.175543,32.241,-386.113405,-386.104212,-386.103268,-386.147915,8
14877,COC1CCC1CO,1.3116,71.66,-0.2441,0.0779,0.322,0.176097,32.658,-386.111577,-386.102485,-386.101541,-386.145517,8
14878,COC1CCC1OC,1.5121,72.75,-0.237,0.0784,0.3154,0.175373,32.297,-386.101989,-386.092908,-386.091964,-386.135944,8
14879,COC1COC1CO,3.477,64.43,-0.2471,0.0584,0.3055,0.15268,30.554,-422.035008,-422.026279,-422.025335,-422.069003,8
14880,OCC1CCC1CO,2.4304,71.19,-0.2593,0.0731,0.3324,0.176524,33.047,-386.113212,-386.104096,-386.103152,-386.147101,8
14881,OCC1COC1CO,2.692,63.83,-0.2468,0.0613,0.3081,0.153344,30.845,-422.039264,-422.030526,-422.029582,-422.073303,8
14882,C#CC1=CCCCC1,0.9798,83.24,-0.2224,-0.0097,0.2127,0.15491,29.64,-310.665298,-310.657683,-310.656739,-310.696968,8
14883,C#CC1=CCCOC1,1.1739,76.39,-0.2314,-0.0183,0.213,0.130906,28.049,-346.580212,-346.572849,-346.571905,-346.611691,8
14884,C#CC1=CCOCC1,0.764,76.19,-0.2304,-0.0183,0.2121,0.130827,28.037,-346.580037,-346.572675,-346.57173,-346.611539,8
14885,C#CC1=NCCCO1,2.108,71.17,-0.2476,-0.0205,0.2271,0.119607,26.922,-362.641433,-362.634238,-362.633294,-362.672861,8
14886,C1CCC(=CC1)C#N,4.718,76.68,-0.2589,-0.0339,0.225,0.144807,27.418,-326.772492,-326.765268,-326.764324,-326.80398,8
14887,C1COCC(=C1)C#N,4.176,69.94,-0.2685,-0.0434,0.2251,0.120731,25.866,-362.685782,-362.678799,-362.677854,-362.717093,8
14888,C1COCC=C1C#N,3.4599,69.8,-0.2667,-0.0433,0.2234,0.120684,25.828,-362.686022,-362.679054,-362.678109,-362.717327,8
14889,C1CNC(=NC1)C#N,5.5538,68.82,-0.2407,-0.0321,0.2085,0.121286,26.727,-358.870311,-358.862836,-358.861892,-358.902633,8
14890,C1CN=C(OC1)C#N,5.8359,65.03,-0.2766,-0.0459,0.2307,0.109276,24.931,-378.74397,-378.737127,-378.736182,-378.775207,8
14891,C#CC1CC=CCO1,1.4397,72.4,-0.2479,0.0162,0.2641,0.13043,28.027,-346.56917,-346.561847,-346.560902,-346.600592,8
14892,C#CC1CCC=CC1,0.5947,77.53,-0.2382,0.0288,0.267,0.154902,29.399,-310.654717,-310.647198,-310.646254,-310.686262,8
14893,C#CC1CCN=CO1,2.0788,66.33,-0.2499,0.0183,0.2682,0.119856,26.604,-362.637088,-362.630024,-362.62908,-362.668423,8
14894,C#CC1COC=NC1,2.0262,66.34,-0.2479,0.0205,0.2684,0.119993,26.57,-362.636719,-362.629608,-362.628664,-362.668098,8
14895,N#CC1CC=CCN1,4.4327,70.14,-0.2444,0.0051,0.2495,0.13316,26.864,-342.798543,-342.791427,-342.790483,-342.829926,8
14896,N#CC1CC=CCO1,4.7276,67.1,-0.2656,-0.0004,0.2651,0.120155,25.99,-362.675375,-362.668399,-362.667455,-362.706632,8
14897,N#CC1CCC=CC1,3.9013,72.45,-0.2524,0.0145,0.2669,0.144755,27.262,-326.763926,-326.756771,-326.755827,-326.795317,8
14898,N#CC1CCN=CO1,3.4549,61.39,-0.2673,-0.0012,0.2661,0.109358,24.684,-378.741643,-378.734888,-378.733943,-378.772866,8
14899,N#CC1COC=NC1,4.2383,61.49,-0.2672,0.004,0.2712,0.109687,24.507,-378.743528,-378.736773,-378.735829,-378.774742,8
14900,C#CC1CCCC=C1,0.9277,79.35,-0.2417,0.02,0.2617,0.154894,29.5,-310.654362,-310.646799,-310.645855,-310.68606,8
14901,C#CC1CCOC=N1,2.3799,67.62,-0.2535,0.0152,0.2687,0.119761,26.774,-362.63624,-362.629097,-362.628153,-362.66773,8
14902,C#CC1COCC=C1,0.9579,72.37,-0.2486,0.0115,0.2601,0.130884,27.891,-346.569717,-346.562416,-346.561472,-346.601215,8
14903,C#CC1OCCC=C1,1.5488,72.6,-0.251,0.0123,0.2633,0.130542,27.971,-346.567192,-346.559874,-346.55893,-346.598749,8
14904,N#CC1CCCC=C1,4.4068,73.89,-0.262,0.0019,0.264,0.144748,27.36,-326.763236,-326.756053,-326.755109,-326.794743,8
14905,N#CC1CCOC=N1,4.988,62.4,-0.2774,-0.0038,0.2736,0.109524,24.688,-378.743541,-378.736766,-378.735822,-378.774832,8
14906,N#CC1COCC=C1,3.6112,67.05,-0.2716,-0.0073,0.2643,0.120618,25.827,-362.677243,-362.670301,-362.669357,-362.708563,8
14907,N#CC1NCCC=C1,4.5481,70.82,-0.2457,0.0008,0.2466,0.133182,26.741,-342.796781,-342.789717,-342.788772,-342.82817,8
14908,N#CC1OCCC=C1,4.9495,67.21,-0.2725,-0.0067,0.2658,0.120258,25.933,-362.673539,-362.66657,-362.665625,-362.704947,8
14909,C#CC1CCCCC1,0.8576,80.73,-0.255,0.0616,0.3166,0.178713,31.0,-311.86528,-311.85745,-311.856506,-311.897089,8
14910,C#CC1CCCCO1,1.647,74.15,-0.2471,0.0401,0.2872,0.154567,29.407,-347.77976,-347.772209,-347.771264,-347.811355,8
14911,C#CC1CCCOC1,1.1881,73.84,-0.246,0.0535,0.2995,0.154944,29.322,-347.782023,-347.77447,-347.773526,-347.813653,8
14912,C#CC1CCOCC1,0.8133,73.77,-0.2508,0.0553,0.3061,0.15487,29.327,-347.781546,-347.773997,-347.773053,-347.813169,8
14913,C#CC1CCOCO1,1.8102,66.74,-0.2597,0.0322,0.2919,0.130953,27.573,-383.701841,-383.69462,-383.693676,-383.733214,8
14914,C#CC1COCCN1,1.1385,70.67,-0.2169,0.0412,0.2581,0.143495,28.696,-363.816573,-363.809144,-363.808199,-363.848092,8
14915,C#CC1COCCO1,0.3579,67.38,-0.2397,0.0299,0.2696,0.130725,27.76,-383.694393,-383.687112,-383.686168,-383.725804,8
14916,C#CC1COCOC1,1.3168,66.41,-0.2556,0.043,0.2987,0.131498,27.425,-383.704273,-383.697081,-383.696137,-383.735629,8
14917,C#CC1OCCCO1,1.9792,67.03,-0.2651,0.0357,0.3009,0.130732,27.631,-383.699595,-383.692384,-383.69144,-383.730904,8
14918,C1CCC(CC1)C#N,4.3141,75.36,-0.305,0.0425,0.3476,0.168602,28.861,-327.974502,-327.967047,-327.966103,-328.006124,8
14919,N#CC1CCCCN1,4.5744,72.05,-0.2383,0.0289,0.2672,0.157125,28.302,-344.0087,-344.001357,-344.000413,-344.04022,8
14920,N#CC1CCCCO1,4.9675,68.82,-0.2715,0.0187,0.2902,0.144316,27.364,-363.886394,-363.879196,-363.878252,-363.917815,8
14921,N#CC1CCCOC1,3.7695,68.6,-0.268,0.033,0.301,0.144735,27.243,-363.889952,-363.882758,-363.881814,-363.921408,8
14922,C1COCCC1C#N,3.3137,68.53,-0.2677,0.0356,0.3034,0.144705,27.21,-363.889837,-363.882659,-363.881715,-363.921274,8
14923,N#CC1CCOCO1,4.1056,61.57,-0.2859,0.01,0.2959,0.120634,25.559,-399.80718,-399.800306,-399.799362,-399.83838,8
14924,N#CC1CNCCN1,4.1744,69.17,-0.2171,0.0245,0.2416,0.145777,27.732,-360.044706,-360.037451,-360.036507,-360.076168,8
14925,N#CC1CNCCO1,4.6847,65.96,-0.2337,0.0136,0.2473,0.133023,26.765,-379.921873,-379.914781,-379.913837,-379.953206,8
14926,N#CC1COCCN1,3.7437,65.46,-0.237,0.0194,0.2565,0.133169,26.69,-379.922945,-379.915858,-379.914914,-379.954297,8
14927,N#CC1COCCO1,3.9686,62.17,-0.2615,0.0073,0.2688,0.120375,25.774,-399.799461,-399.79252,-399.791576,-399.830704,8
14928,C1C(COCO1)C#N,2.5116,61.37,-0.2834,0.0212,0.3046,0.121182,25.403,-399.810684,-399.803837,-399.802893,-399.841872,8
14929,C1COC(OC1)C#N,5.6296,61.79,-0.288,0.0139,0.3019,0.120373,25.678,-399.803871,-399.796991,-399.796046,-399.835015,8
14930,C1CCC(=CC1)C=O,3.5225,76.6,-0.2455,-0.0474,0.1981,0.155423,28.068,-347.847508,-347.840115,-347.839171,-347.879239,8
14931,C1COCC(=C1)C=O,3.6583,69.71,-0.2504,-0.0568,0.1936,0.131352,26.529,-383.76104,-383.753876,-383.752932,-383.792604,8
14932,C1COCC=C1C=O,2.615,69.78,-0.2523,-0.0561,0.1962,0.131292,26.496,-383.761698,-383.75455,-383.753605,-383.79326,8
14933,C1CC(=CNC1)C=O,5.9331,75.95,-0.2057,-0.0169,0.1888,0.144498,27.9,-363.902675,-363.895209,-363.894265,-363.934459,8
14934,C1CNC(=NC1)C=O,3.0461,68.65,-0.2274,-0.0568,0.1707,0.132581,26.92,-379.952796,-379.945468,-379.944524,-379.984666,8
14935,C1CN=C(OC1)C=O,4.0317,64.61,-0.2554,-0.0612,0.1942,0.119974,25.64,-399.821695,-399.81461,-399.813666,-399.853332,8
14936,O=CC1CC=CCO1,2.7106,66.43,-0.2536,-0.0287,0.2249,0.130205,26.944,-383.750499,-383.743112,-383.742168,-383.782645,8
14937,O=CC1CCC=CC1,2.7118,73.88,-0.2441,-0.02,0.2241,0.154783,28.322,-347.833813,-347.826195,-347.825251,-347.866302,8
14938,O=CC1CCN=CO1,0.3674,61.98,-0.2562,-0.0416,0.2146,0.119299,25.772,-399.817703,-399.810419,-399.809475,-399.850378,8
14939,O=CC1COC=NC1,1.8318,63.1,-0.2541,-0.0398,0.2143,0.119869,25.594,-399.814883,-399.807671,-399.806727,-399.847117,8
14940,C1CN(CC=C1)C=O,3.8253,71.47,-0.2394,0.0148,0.2542,0.14447,26.949,-363.90276,-363.895568,-363.894623,-363.934522,8
14941,O=CC1CCCC=C1,3.0734,74.57,-0.2425,-0.0241,0.2184,0.154962,28.233,-347.833398,-347.825825,-347.824881,-347.865917,8
14942,O=CC1CCOC=N1,2.4527,62.18,-0.2469,-0.0275,0.2194,0.119703,25.586,-399.819755,-399.812648,-399.811704,-399.851686,8
14943,O=CC1COCC=C1,2.505,66.81,-0.2442,-0.0304,0.2138,0.13068,26.687,-383.748067,-383.740811,-383.739867,-383.779977,8
14944,O=CC1OCCC=C1,2.9411,67.11,-0.2446,-0.0302,0.2144,0.130336,26.898,-383.750539,-383.743109,-383.742165,-383.78315,8
14945,C1CC=CN(C1)C=O,3.9006,73.92,-0.2156,-0.0014,0.2142,0.144888,26.895,-363.910008,-363.902929,-363.901985,-363.941371,8
14946,C1CCC(CC1)C=O,2.9482,75.53,-0.243,-0.0174,0.2256,0.178748,29.748,-349.042838,-349.034989,-349.034045,-349.075451,8
14947,O=CC1CCCCO1,2.8905,68.26,-0.2525,-0.0261,0.2265,0.154404,28.292,-384.961353,-384.953756,-384.952812,-384.993672,8
14948,O=CC1CCCOC1,2.8718,68.81,-0.2454,-0.0274,0.218,0.154862,28.147,-384.95783,-384.950227,-384.949283,-384.99036,8
14949,C1COCCC1C=O,1.5637,68.69,-0.2455,-0.024,0.2215,0.154952,28.076,-384.959021,-384.951467,-384.950523,-384.991374,8
14950,O=CC1CCOCO1,1.9601,61.04,-0.2598,-0.0337,0.226,0.130759,26.489,-420.883085,-420.875811,-420.874867,-420.915166,8
14951,O=CC1COCCN1,1.4534,65.64,-0.2164,-0.0317,0.1847,0.143541,27.498,-400.996064,-400.988712,-400.987767,-401.027829,8
14952,O=CC1COCCO1,2.5816,61.47,-0.2475,-0.0346,0.2129,0.13049,26.705,-420.874541,-420.867193,-420.866249,-420.906677,8
14953,C1C(COCO1)C=O,2.2988,61.6,-0.2571,-0.0385,0.2186,0.131262,26.342,-420.878411,-420.871133,-420.870189,-420.910692,8
14954,C1COC(OC1)C=O,3.8651,61.38,-0.2586,-0.0343,0.2243,0.130636,26.722,-420.880208,-420.872836,-420.871892,-420.91251,8
14955,C1CCN(CC1)C=O,3.9533,73.35,-0.2367,0.0334,0.2701,0.168576,28.332,-365.112825,-365.105424,-365.10448,-365.144676,8
14956,C1COCCN1C=O,2.804,66.53,-0.2378,0.026,0.2638,0.144612,26.736,-401.027229,-401.020086,-401.019141,-401.058923,8
14957,CN=C1CC=CCO1,2.8661,72.76,-0.2386,0.0089,0.2475,0.142271,28.434,-363.874789,-363.866699,-363.865755,-363.908574,8
14958,CN=C1OCCC=C1,2.9043,76.63,-0.2345,-0.0262,0.2084,0.143328,27.938,-363.88333,-363.875706,-363.874761,-363.915617,8
14959,CN=C1CCCCO1,2.6447,75.08,-0.2388,0.0258,0.2646,0.166903,29.615,-365.084709,-365.076687,-365.075742,-365.117403,8
14960,CN=C1CCOCO1,1.4367,67.66,-0.2475,0.0164,0.2639,0.143251,27.853,-401.006678,-400.998987,-400.998042,-401.039067,8
14961,CN=C1CNCCO1,2.411,71.52,-0.2231,0.0216,0.2447,0.155679,28.953,-381.119628,-381.111688,-381.110744,-381.152353,8
14962,CN=C1COCCO1,2.3796,68.11,-0.2425,0.0188,0.2613,0.142879,28.07,-400.997649,-400.989829,-400.988884,-401.030295,8
14963,CCC1=CCCCC1,0.1974,84.7,-0.2248,0.0343,0.259,0.202163,32.172,-313.102633,-313.094246,-313.093302,-313.135514,8
14964,CCC1=CCCOC1,1.2337,77.81,-0.2339,0.0263,0.2602,0.178093,30.648,-349.018141,-349.00995,-349.009006,-349.05101,8
14965,CCC1=CCOCC1,1.3927,77.73,-0.2331,0.0265,0.2596,0.178117,30.601,-349.018398,-349.010248,-349.009304,-349.05114,8
14966,CCC1=NCCCO1,1.7878,73.13,-0.2382,0.035,0.2732,0.166753,29.725,-365.093094,-365.08499,-365.084046,-365.1261,8
14967,C1CCC(=CC1)CO,1.4029,77.45,-0.2231,0.0383,0.2614,0.178515,30.978,-349.022903,-349.014682,-349.013738,-349.055576,8
14968,C1COCC(=C1)CO,1.6189,70.46,-0.2326,0.0295,0.2621,0.154473,29.416,-384.93759,-384.929605,-384.92866,-384.970129,8
14969,C1COCC=C1CO,2.438,70.52,-0.2314,0.0304,0.2618,0.154406,29.422,-384.938736,-384.93074,-384.929796,-384.971284,8
14970,C1CN=C(OC1)CO,4.0515,65.92,-0.2536,0.0215,0.2751,0.14384,27.902,-401.016873,-401.009333,-401.008389,-401.048889,8
14971,CCC1CC=CCO1,1.0297,76.67,-0.2419,0.0257,0.2675,0.177771,30.676,-349.019728,-349.011638,-349.010694,-349.052148,8
14972,CCC1CCC=CC1,0.2492,83.43,-0.2344,0.0336,0.2679,0.202108,32.069,-313.098611,-313.090329,-313.089385,-313.131151,8
14973,CCC1CCN=CO1,2.3149,72.4,-0.2443,0.029,0.2733,0.16705,29.435,-365.088566,-365.080659,-365.079715,-365.120956,8
14974,CCC1COC=NC1,2.3548,71.66,-0.2433,0.0291,0.2724,0.167265,29.374,-365.082669,-365.074725,-365.073781,-365.115181,8
14975,COC1CC=CCO1,1.4468,70.01,-0.2454,0.0218,0.2672,0.154161,28.871,-384.940499,-384.932705,-384.931761,-384.97268,8
14976,COC1CCC=CC1,0.9274,76.83,-0.2395,0.0288,0.2683,0.178173,30.471,-349.014669,-349.006588,-349.005644,-349.047191,8
14977,COC1CCN=CO1,2.0682,65.81,-0.2516,0.0254,0.2769,0.143259,27.735,-401.008658,-401.000994,-401.00005,-401.040955,8
14978,COC1COC=NC1,2.4493,65.25,-0.2447,0.0243,0.269,0.143212,27.841,-400.995984,-400.988194,-400.98725,-401.028581,8
14979,OCC1CC=CCO1,2.2964,69.27,-0.2491,0.0185,0.2676,0.154976,28.947,-384.942682,-384.935073,-384.934129,-384.974584,8
14980,OCC1CCC=CC1,1.478,76.33,-0.233,0.0344,0.2675,0.178691,30.791,-349.020239,-349.012185,-349.01124,-349.052548,8
14981,OCC1CCN=CO1,1.1957,64.97,-0.2512,0.0209,0.2721,0.144055,27.843,-401.010248,-401.002764,-401.001819,-401.042214,8
14982,OCC1COC=NC1,2.9346,64.72,-0.2451,0.0288,0.2739,0.143872,28.049,-401.004038,-400.99636,-400.995416,-401.036223,8
14983,CCC1CCCC=C1,0.2479,84.26,-0.2342,0.03,0.2642,0.202208,32.055,-313.097851,-313.089559,-313.088615,-313.130517,8
14984,CCC1CCOC=N1,2.0282,72.78,-0.2449,0.0257,0.2705,0.167236,29.348,-365.086036,-365.078184,-365.07724,-365.11835,8
14985,CCC1COCC=C1,1.2406,77.2,-0.2419,0.022,0.2639,0.178134,30.522,-349.013362,-349.005286,-349.004341,-349.045895,8
14986,CCC1OCCC=C1,1.042,77.51,-0.242,0.0231,0.265,0.178016,30.571,-349.019068,-349.011014,-349.01007,-349.051514,8
14987,COC1CCCC=C1,1.0049,77.6,-0.2384,0.0236,0.262,0.178178,30.483,-349.012516,-349.004411,-349.003466,-349.045137,8
14988,COC1COCC=C1,1.4421,70.6,-0.2432,0.0156,0.2588,0.154174,28.936,-384.926646,-384.91878,-384.917836,-384.959064,8
14989,COC1OCCC=C1,0.5684,70.02,-0.2511,0.0145,0.2657,0.154556,28.754,-384.941094,-384.933331,-384.932387,-384.973315,8
14990,OCC1CCCC=C1,1.4286,76.92,-0.2329,0.032,0.2648,0.178835,30.745,-349.020029,-349.011985,-349.01104,-349.052371,8
14991,OCC1CCOC=N1,3.0475,65.43,-0.2486,0.0143,0.2629,0.144515,27.446,-401.011047,-401.003727,-401.002783,-401.042811,8
14992,OCC1COCC=C1,2.0926,69.93,-0.2414,0.0236,0.265,0.154747,29.206,-384.934525,-384.926697,-384.925753,-384.966766,8
14993,OCC1OCCC=C1,2.5882,69.88,-0.2468,0.0147,0.2615,0.155178,28.889,-384.942162,-384.934571,-384.933627,-384.974136,8
14994,CCC1CCCCC1,0.0331,85.13,-0.2852,0.0864,0.3717,0.225971,33.54,-314.307207,-314.298651,-314.297707,-314.339993,8
14995,CCC1CCCCO1,1.1829,78.6,-0.2419,0.0892,0.331,0.201949,32.024,-350.229994,-350.221684,-350.22074,-350.26256,8
14996,CCC1CCCOC1,1.339,78.2,-0.2412,0.0858,0.327,0.202151,31.929,-350.22412,-350.215814,-350.21487,-350.256766,8
14997,CCC1CCOCC1,1.3563,78.24,-0.2431,0.0877,0.3309,0.202202,31.861,-350.224505,-350.216242,-350.215298,-350.257062,8
14998,CCC1CCOCO1,1.7359,71.26,-0.2581,0.0916,0.3497,0.178415,30.188,-386.152934,-386.144961,-386.144016,-386.185262,8
14999,CCC1COCCO1,0.2079,71.68,-0.2326,0.0923,0.3249,0.17817,30.381,-386.144637,-386.136596,-386.135652,-386.177027,8
15000,CCC1COCOC1,1.9434,70.68,-0.2558,0.0809,0.3368,0.1787,30.08,-386.1468,-386.138824,-386.13788,-386.179218,8
15001,CCC1OCCCO1,1.5795,71.56,-0.2565,0.0938,0.3503,0.178231,30.314,-386.156023,-386.148033,-386.147088,-386.188352,8
15002,COC1CCCCC1,1.082,78.51,-0.2435,0.0844,0.3279,0.20201,31.954,-350.223585,-350.215218,-350.214274,-350.256376,8
15003,COC1CCCCO1,1.5066,71.88,-0.2472,0.0906,0.3378,0.178305,30.246,-386.150793,-386.142769,-386.141825,-386.183133,8
15004,COC1CCCOC1,0.5822,71.59,-0.2359,0.0864,0.3222,0.178167,30.37,-386.13904,-386.130869,-386.129925,-386.171879,8
15005,COC1CCOCC1,1.649,71.66,-0.2481,0.0856,0.3338,0.178217,30.281,-386.140266,-386.132201,-386.131257,-386.172785,8
15006,COC1COCCO1,1.2242,65.02,-0.2376,0.0933,0.3308,0.154413,28.678,-422.064151,-422.05635,-422.055406,-422.096388,8
15007,COC1COCOC1,1.4809,64.13,-0.2456,0.0793,0.3249,0.154648,28.571,-422.060225,-422.052364,-422.05142,-422.09284,8
15008,C1CCC(CC1)CO,1.2696,78.0,-0.2613,0.0796,0.3409,0.202521,32.28,-350.22911,-350.220774,-350.21983,-350.261641,8
15009,OCC1CCCCO1,2.6143,71.13,-0.2542,0.0835,0.3378,0.179162,30.304,-386.15314,-386.145316,-386.144372,-386.185168,8
15010,OCC1CCCOC1,2.5846,71.11,-0.2407,0.0736,0.3143,0.17873,30.636,-386.145735,-386.137667,-386.136723,-386.178098,8
15011,C1COCCC1CO,2.0483,71.15,-0.2434,0.0757,0.319,0.178759,30.594,-386.146222,-386.13818,-386.137236,-386.178543,8
15012,OCC1CCOCO1,1.7309,63.89,-0.2616,0.0874,0.349,0.15557,28.515,-422.075352,-422.067841,-422.066897,-422.107175,8
15013,OCC1COCCO1,1.7038,64.24,-0.2426,0.0785,0.3212,0.155299,28.707,-422.066434,-422.058859,-422.057915,-422.098307,8
15014,C1C(COCO1)CO,3.0302,63.68,-0.2569,0.0668,0.3236,0.15523,28.795,-422.067467,-422.059724,-422.05878,-422.099636,8
15015,C1COC(OC1)CO,1.5756,64.53,-0.2526,0.0748,0.3275,0.1544,29.087,-422.069681,-422.061772,-422.060828,-422.102072,8
15016,C#CC(C#C)C1CC1,0.7433,75.94,-0.261,0.0357,0.2967,0.127845,31.501,-309.378019,-309.369542,-309.368598,-309.411022,8
15017,C#CC(C#C)C1CN1,1.5896,71.73,-0.2477,0.0235,0.2712,0.116887,30.283,-325.41802,-325.409805,-325.408861,-325.450671,8
15018,C#CC(C#C)C1CO1,1.8359,68.3,-0.2628,0.0263,0.2892,0.103913,29.595,-345.297539,-345.289365,-345.288421,-345.330302,8
15019,C#CC(C#C)N1CC1,1.4074,73.17,-0.2468,0.0192,0.2659,0.115815,30.47,-325.407464,-325.39918,-325.398236,-325.440256,8
15020,C#CC(C#N)C1CC1,3.9205,70.89,-0.2839,0.0148,0.2987,0.117557,29.393,-325.485106,-325.476979,-325.476035,-325.518008,8
15021,C#CC(C#N)C1CN1,2.9217,66.76,-0.2629,0.0028,0.2657,0.106455,28.268,-341.523388,-341.515487,-341.514542,-341.555988,8
15022,C#CC(C#N)C1CO1,4.0798,63.37,-0.2839,0.0051,0.289,0.093572,27.532,-361.403315,-361.395484,-361.39454,-361.435944,8
15023,C#CC(C#N)N1CC1,4.3178,68.1,-0.2663,-0.0023,0.264,0.105546,28.388,-341.513024,-341.5051,-341.504156,-341.545651,8
15024,C1CC1C(C#N)C#N,4.6023,65.99,-0.3265,-0.0082,0.3183,0.107213,27.378,-341.588612,-341.58085,-341.579905,-341.621275,8
15025,C1CN1C(C#N)C#N,5.0958,63.17,-0.2866,-0.0258,0.2608,0.095025,26.484,-357.615061,-357.607451,-357.606507,-357.647555,8
15026,O=CC(C#C)C1CC1,2.3972,71.65,-0.2489,-0.0297,0.2192,0.127805,30.375,-346.560184,-346.551648,-346.550704,-346.594017,8
15027,O=CC(C#C)C1CN1,2.645,67.36,-0.2529,-0.0389,0.214,0.116854,29.18,-362.599895,-362.591611,-362.590667,-362.633426,8
15028,O=CC(C#C)C1CO1,2.5606,63.84,-0.2563,-0.0389,0.2174,0.103829,28.518,-382.480225,-382.471951,-382.471007,-382.514146,8
15029,O=CC(C#C)N1CC1,3.2692,68.01,-0.2472,-0.0351,0.2122,0.116017,29.369,-362.59071,-362.582372,-362.581427,-362.624152,8
15030,O=CC(C#N)C1CC1,3.2196,66.45,-0.273,-0.0509,0.2221,0.117469,28.347,-362.666059,-362.657869,-362.656925,-362.699722,8
15031,O=CC(C#N)C1CN1,1.678,62.35,-0.2697,-0.0597,0.21,0.106321,27.27,-378.704083,-378.696092,-378.695148,-378.737578,8
15032,O=CC(C#N)C1CO1,2.7906,58.81,-0.2822,-0.0597,0.2225,0.093363,26.559,-398.584971,-398.577006,-398.576061,-398.618884,8
15033,O=CC(C#N)N1CC1,4.0725,62.3,-0.2752,-0.0499,0.2253,0.10555,27.325,-378.696517,-378.688568,-378.687624,-378.729607,8
15034,C1CC1N(C=N)C=O,4.0139,69.16,-0.2426,-0.0249,0.2177,0.130719,28.53,-379.924484,-379.916517,-379.915573,-379.957464,8
15035,C1CC1C(C=O)C=O,3.2673,66.89,-0.2497,-0.0538,0.1958,0.127669,29.265,-383.736135,-383.727565,-383.726621,-383.77083,8
15036,O=CC(C=O)C1CN1,1.0428,62.41,-0.2607,-0.0653,0.1954,0.116541,28.223,-399.770975,-399.762623,-399.761679,-399.805241,8
15037,O=CC(C=O)C1CO1,1.4478,58.7,-0.261,-0.0544,0.2066,0.103592,27.452,-419.659322,-419.651028,-419.650083,-419.693716,8
15038,C1CN1C(C=O)C=O,2.6323,63.21,-0.2562,-0.0533,0.2029,0.115832,28.102,-399.771225,-399.763082,-399.762138,-399.80448,8
15039,C1CC1N(C=O)C=O,3.3417,64.11,-0.2655,-0.0409,0.2246,0.118305,27.533,-399.823482,-399.815728,-399.814784,-399.856208,8
15040,CN=C(C#N)N1CC1,2.9994,71.73,-0.2577,-0.0508,0.2069,0.118158,28.51,-358.821554,-358.813342,-358.812397,-358.854559,8
15041,CN=C(C=O)N1CC1,2.1825,70.78,-0.2366,-0.0728,0.1638,0.128465,29.392,-379.890486,-379.881971,-379.881027,-379.924208,8
15042,CCC(C#C)C1CC1,0.6203,80.9,-0.257,0.0547,0.3116,0.17529,34.098,-311.827975,-311.818765,-311.817821,-311.861886,8
15043,CCC(C#C)C1CO1,1.6486,73.25,-0.2577,0.0493,0.307,0.151452,32.193,-347.749129,-347.740239,-347.739295,-347.782741,8
15044,CCC(C#C)N1CC1,1.156,77.85,-0.2362,0.0467,0.2829,0.163402,33.09,-327.859132,-327.850159,-327.849214,-327.892649,8
15045,CCC(C#N)C1CC1,3.9758,75.69,-0.2974,0.0362,0.3336,0.165135,31.971,-327.937337,-327.928496,-327.927552,-327.971063,8
15046,CCC(C#N)C1CN1,3.1815,71.58,-0.256,0.0247,0.2806,0.154024,30.881,-343.976526,-343.96788,-343.966935,-344.010034,8
15047,CCC(C#N)C1CO1,4.0173,68.2,-0.2814,0.0302,0.3116,0.141188,30.124,-363.857344,-363.848789,-363.847845,-363.890849,8
15048,CCC(C#N)N1CC1,4.2103,72.67,-0.2561,0.0275,0.2836,0.153151,31.034,-343.967019,-343.95839,-343.957446,-344.000407,8
15049,CNC(C#N)C1CC1,3.1596,72.72,-0.2461,0.0319,0.2779,0.153876,31.324,-343.971568,-343.96279,-343.961846,-344.005309,8
15050,CNC(C#N)C1CN1,2.7131,68.9,-0.2542,0.0188,0.2731,0.14322,30.041,-360.011536,-360.003051,-360.002107,-360.044922,8
15051,CNC(C#N)C1CO1,3.1541,65.08,-0.2526,0.0249,0.2775,0.13006,29.419,-379.892807,-379.884371,-379.883427,-379.926179,8
15052,COC(C#C)C1CC1,0.803,74.41,-0.2607,0.0387,0.2994,0.151339,32.368,-347.739861,-347.730904,-347.72996,-347.773626,8
15053,COC(C#C)C1CN1,2.0902,70.83,-0.2497,0.0278,0.2775,0.140098,31.372,-363.778046,-363.769214,-363.76827,-363.811868,8
15054,COC(C#C)C1CO1,1.5287,67.13,-0.2667,0.0271,0.2938,0.127332,30.63,-383.659403,-383.65065,-383.649706,-383.693227,8
15055,COC(C#N)C1CC1,3.3282,69.37,-0.2839,0.0191,0.303,0.14102,30.385,-363.847239,-363.838601,-363.837657,-363.880869,8
15056,COC(C#N)C1CN1,2.716,65.4,-0.2581,0.0057,0.2639,0.130195,29.205,-379.88709,-379.878683,-379.877739,-379.920451,8
15057,COC(C#N)C1CO1,4.2193,62.09,-0.2886,0.0061,0.2948,0.116924,28.696,-399.765008,-399.756564,-399.75562,-399.798724,8
15058,NCC(C#N)N1CC1,4.0738,69.15,-0.251,0.028,0.279,0.142626,30.47,-360.009732,-360.001238,-360.000294,-360.042961,8
15059,OCC(C#C)C1CC1,1.5497,73.73,-0.2566,0.0457,0.3023,0.152295,32.464,-347.750846,-347.742051,-347.741106,-347.784343,8
15060,OCC(C#C)C1CN1,1.7245,69.33,-0.2472,0.0325,0.2797,0.141299,31.341,-363.790928,-363.782351,-363.781407,-363.824125,8
15061,OCC(C#C)C1CO1,1.0811,65.97,-0.2573,0.0478,0.3051,0.127967,30.999,-383.670148,-383.661415,-383.660471,-383.703674,8
15062,OCC(C#C)N1CC1,1.3828,69.8,-0.2445,0.0408,0.2853,0.140536,31.446,-363.782148,-363.773546,-363.772602,-363.815345,8
15063,OCC(C#N)C1CC1,3.3908,68.5,-0.279,0.0281,0.3071,0.141955,30.487,-363.858867,-363.850372,-363.849427,-363.892304,8
15064,OCC(C#N)C1CN1,1.9796,64.29,-0.2617,0.0152,0.2769,0.13076,29.47,-379.897425,-379.889092,-379.888148,-379.930672,8
15065,OCC(C#N)C1CO1,3.1927,60.91,-0.2837,0.0204,0.3041,0.1179,28.724,-399.778401,-399.770154,-399.76921,-399.811666,8
15066,OCC(C#N)N1CC1,5.1149,65.76,-0.2699,0.0213,0.2911,0.130179,29.181,-379.89018,-379.882033,-379.881088,-379.923094,8
15067,CCC(C=O)C1CC1,2.7342,75.81,-0.2415,-0.0172,0.2243,0.175078,32.997,-349.006007,-348.996691,-348.995746,-349.040973,8
15068,CCC(C=O)C1CN1,2.0418,71.53,-0.249,-0.0396,0.2094,0.164151,31.857,-365.041608,-365.032626,-365.031682,-365.075841,8
15069,CCC(C=O)C1CO1,2.6258,67.95,-0.2523,-0.0273,0.225,0.151402,31.087,-384.926168,-384.917284,-384.916339,-384.960347,8
15070,CCC(C=O)N1CC1,2.5286,72.5,-0.2451,-0.0239,0.2212,0.163489,31.897,-365.038906,-365.0299,-365.028956,-365.073246,8
15071,CCN(C=O)C1CC1,3.5768,72.96,-0.2376,0.0289,0.2666,0.164921,31.553,-365.070343,-365.061573,-365.060629,-365.1044,8
15072,COC(C=O)C1CC1,2.7918,68.56,-0.2457,-0.0255,0.2202,0.151127,31.384,-384.918503,-384.909467,-384.908523,-384.952936,8
15073,COC(C=O)C1CN1,2.6509,65.92,-0.2444,-0.0366,0.2078,0.14044,30.128,-400.960132,-400.951404,-400.95046,-400.994111,8
15074,COC(C=O)C1CO1,2.5781,61.4,-0.2503,-0.035,0.2152,0.12728,29.522,-420.839049,-420.830436,-420.829492,-420.872717,8
15075,OCC(C=O)C1CC1,3.0352,68.44,-0.243,-0.018,0.225,0.151872,31.615,-384.926774,-384.917785,-384.916841,-384.96125,8
15076,OCC(C=O)C1CN1,2.9177,64.4,-0.2487,-0.0355,0.2132,0.140675,30.577,-400.962994,-400.954178,-400.953234,-400.997414,8
15077,OCC(C=O)C1CO1,3.3343,60.9,-0.2513,-0.024,0.2272,0.127933,29.797,-420.846948,-420.838298,-420.837354,-420.880851,8
15078,OCC(C=O)N1CC1,3.9143,65.24,-0.2505,-0.0291,0.2214,0.140353,30.152,-400.963028,-400.954449,-400.953505,-400.996976,8
15079,CCC(CC)C1CC1,0.0547,85.08,-0.2695,0.0828,0.3523,0.222683,36.631,-314.267838,-314.257927,-314.256983,-314.302754,8
15080,CCC(CC)C1CO1,1.7043,78.14,-0.2616,0.0843,0.3458,0.198781,34.91,-350.192238,-350.182558,-350.181613,-350.226978,8
15081,CCC(CO)C1CC1,1.7548,78.09,-0.254,0.086,0.3401,0.199594,35.213,-350.191985,-350.182434,-350.18149,-350.226319,8
15082,CCC(CO)C1CO1,3.2308,71.09,-0.2522,0.079,0.3312,0.175931,33.168,-386.116675,-386.107502,-386.106558,-386.150845,8
15083,CCC(CO)N1CC1,1.2036,74.93,-0.2351,0.0817,0.3168,0.187823,34.221,-366.227117,-366.217778,-366.216834,-366.261232,8
15084,CCC(OC)C1CC1,1.0743,78.72,-0.2457,0.0923,0.338,0.198803,34.995,-350.187383,-350.177751,-350.176807,-350.221785,8
15085,CCC(OC)C1CN1,2.4223,74.73,-0.2374,0.0777,0.3151,0.187775,33.939,-366.226973,-366.217443,-366.216499,-366.261553,8
15086,CCC(OC)C1CO1,2.4511,71.48,-0.249,0.083,0.332,0.174968,33.113,-386.10716,-386.097812,-386.096868,-386.141449,8
15087,COC(CO)C1CC1,2.1217,71.13,-0.2467,0.0715,0.3181,0.175897,33.196,-386.108521,-386.099301,-386.098357,-386.142747,8
15088,COC(CO)C1CN1,2.2654,68.21,-0.2361,0.0628,0.2989,0.164096,32.837,-402.145294,-402.135891,-402.134947,-402.179884,8
15089,COC(CO)C1CO1,3.0927,64.24,-0.254,0.069,0.3229,0.151824,31.535,-422.030194,-422.021167,-422.020223,-422.064541,8
15090,C1CC1C(CO)CO,2.0249,71.01,-0.2483,0.0715,0.3198,0.175779,34.172,-386.112427,-386.102915,-386.101971,-386.147032,8
15091,OCC(CO)C1CN1,3.7952,67.26,-0.2435,0.0531,0.2965,0.165618,32.403,-402.151875,-402.142983,-402.142039,-402.1856,8
15092,OCC(CO)C1CO1,2.2752,63.74,-0.2598,0.0692,0.329,0.152348,32.184,-422.035492,-422.026442,-422.025498,-422.06939,8
15093,C1CN1C(CO)CO,1.8869,67.23,-0.2302,0.0709,0.3012,0.16579,31.627,-402.150283,-402.141841,-402.140897,-402.183249,8
15094,C#CC#CCC1CC1,1.2528,86.75,-0.24,-0.0092,0.2308,0.128913,30.668,-309.402657,-309.394251,-309.393307,-309.436071,8
15095,C#CC#CCC1CN1,1.8663,83.23,-0.2446,-0.0149,0.2297,0.117799,29.588,-325.441407,-325.433193,-325.432248,-325.474696,8
15096,C#CC#CCC1CO1,2.233,79.8,-0.2444,-0.0145,0.2298,0.104927,28.879,-345.323302,-345.31516,-345.314215,-345.356583,8
15097,C#CC#CCN1CC1,0.6043,82.12,-0.2418,-0.0231,0.2188,0.117303,29.566,-325.433615,-325.425452,-325.424508,-325.466631,8
15098,C1CC1CC#CC#N,5.3797,79.46,-0.2821,-0.0366,0.2455,0.118846,28.298,-325.503718,-325.495729,-325.494785,-325.536975,8
15099,N#CC#CCC1CN1,5.5442,75.94,-0.2649,-0.0427,0.2222,0.107646,27.286,-341.541637,-341.533824,-341.53288,-341.574756,8
15100,N#CC#CCC1CO1,6.0138,72.52,-0.2828,-0.0425,0.2403,0.094798,26.563,-361.423508,-361.415769,-361.414824,-361.45664,8
15101,C1CN1CC#CC#N,5.5179,76.33,-0.2605,-0.045,0.2155,0.106979,27.233,-341.532451,-341.524655,-341.523711,-341.565443,8
15102,C#CCC#CC1CC1,0.808,80.25,-0.2358,0.0394,0.2752,0.128654,30.789,-309.39027,-309.381611,-309.380666,-309.425011,8
15103,C#CCC#CC1CN1,1.2496,76.35,-0.2356,0.0294,0.265,0.117505,29.75,-325.428954,-325.420425,-325.419481,-325.464313,8
15104,C#CCC#CC1CO1,1.487,73.04,-0.2532,0.0158,0.2691,0.104552,29.006,-345.307269,-345.298837,-345.297893,-345.342175,8
15105,C1CC1C#CCC#N,4.1235,75.47,-0.2526,0.0193,0.2719,0.118404,28.679,-325.497853,-325.489573,-325.488629,-325.532395,8
15106,N#CCC#CC1CN1,2.4959,71.66,-0.2493,0.0093,0.2586,0.10723,27.662,-341.535706,-341.527574,-341.52663,-341.57031,8
15107,N#CCC#CC1CO1,2.5946,67.74,-0.2733,-0.0016,0.2717,0.094285,26.923,-361.413852,-361.405815,-361.404871,-361.448346,8
15108,C#CCCCC1CC1,0.8036,81.67,-0.2562,0.0586,0.3148,0.175615,33.42,-311.82745,-311.818282,-311.817337,-311.861992,8
15109,C#CCCCC1CO1,2.0416,74.69,-0.2599,0.0547,0.3146,0.15169,31.649,-347.749958,-347.741039,-347.740095,-347.784394,8
15110,C#CCCCN1CC1,1.4181,78.69,-0.2348,0.0577,0.2925,0.163951,32.3,-327.8607,-327.851746,-327.850802,-327.894957,8
15111,C#CCCOC1CC1,0.9835,74.97,-0.2497,0.0541,0.3038,0.151484,31.85,-347.744465,-347.735573,-347.734629,-347.778834,8
15112,C#CCOCC1CC1,1.2079,75.53,-0.254,0.0345,0.2884,0.151456,31.679,-347.738397,-347.729465,-347.728521,-347.772922,8
15113,C#CCOCC1CN1,2.6116,72.17,-0.2478,0.0287,0.2766,0.140366,30.611,-363.777284,-363.768553,-363.767609,-363.811565,8
15114,C#CCOCC1CO1,2.5979,68.54,-0.2601,0.0287,0.2888,0.127428,29.939,-383.65853,-383.64986,-383.648916,-383.692811,8
15115,C1CC1CCCC#N,4.1809,76.64,-0.2862,0.0377,0.3239,0.165468,31.267,-327.936514,-327.927732,-327.926788,-327.970875,8
15116,N#CCCCC1CO1,5.0337,69.63,-0.2764,0.0337,0.3101,0.141521,29.51,-363.858509,-363.849971,-363.849026,-363.892779,8
15117,C1CN1CCCC#N,4.5731,73.71,-0.2453,0.0367,0.282,0.153783,30.156,-343.969463,-343.96089,-343.959945,-344.003556,8
15118,C1CC1OCCC#N,3.7772,70.01,-0.2636,0.0323,0.2959,0.141217,29.77,-363.852506,-363.843974,-363.84303,-363.88673,8
15119,C1CC1CNCC#N,4.5321,73.21,-0.2431,0.0247,0.2677,0.154261,30.516,-343.96806,-343.959452,-343.958508,-344.002317,8
15120,N#CCNCC1CN1,4.7161,70.31,-0.2539,0.0179,0.2717,0.142982,29.456,-360.008238,-359.99979,-359.998846,-360.042259,8
15121,N#CCNCC1CO1,5.0967,66.67,-0.2536,0.0193,0.2729,0.130263,28.665,-379.891292,-379.88293,-379.881986,-379.925345,8
15122,C1CC1COCC#N,4.6113,70.55,-0.2802,0.0114,0.2916,0.141196,29.616,-363.844574,-363.836007,-363.835062,-363.878958,8
15123,N#CCOCC1CN1,5.2922,67.22,-0.2579,0.0054,0.2633,0.130075,28.569,-379.882733,-379.874365,-379.873421,-379.916856,8
15124,N#CCOCC1CO1,5.4427,63.52,-0.2806,0.0053,0.2859,0.117148,27.886,-399.763938,-399.755626,-399.754682,-399.798102,8
15125,C1CC1CC#CC=O,4.0336,76.72,-0.2626,-0.0571,0.2054,0.128815,29.378,-346.568804,-346.560147,-346.559203,-346.604071,8
15126,O=CC#CCC1CN1,3.5487,73.17,-0.2589,-0.0621,0.1968,0.117629,28.371,-362.607415,-362.598932,-362.597988,-362.642529,8
15127,O=CC#CCC1CO1,4.3063,69.68,-0.2663,-0.0615,0.2048,0.104774,27.656,-382.489301,-382.480897,-382.479953,-382.524333,8
15128,C1CN1CC#CC=O,3.9549,73.82,-0.2533,-0.0605,0.1928,0.116979,28.309,-362.598663,-362.590239,-362.589295,-362.633153,8
15129,C1CC1C#CCC=O,3.0323,76.9,-0.238,-0.026,0.2119,0.128393,29.679,-346.572574,-346.563841,-346.562897,-346.608772,8
15130,O=CCC#CC1CN1,1.3399,72.98,-0.2405,-0.0333,0.2072,0.117262,28.665,-362.610872,-362.602311,-362.601367,-362.646533,8
15131,O=CCC#CC1CO1,2.0856,69.35,-0.2548,-0.0344,0.2204,0.104301,27.93,-382.489311,-382.480841,-382.479897,-382.524784,8
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15212,CC1C(C#C)N1C=O,3.6331,68.96,-0.2534,-0.0004,0.253,0.11639,29.647,-362.620455,-362.612147,-362.611203,-362.653173,8
15213,CC1C(C#N)N1C=O,5.5275,63.73,-0.2725,-0.0189,0.2536,0.105996,27.63,-378.724447,-378.716488,-378.715544,-378.756997,8
15214,CC1C(C=O)C1C#C,3.0678,72.43,-0.2442,-0.0244,0.2198,0.127962,30.795,-346.56997,-346.561478,-346.560534,-346.602956,8
15215,CC1C(C=O)C1C#N,4.2863,67.03,-0.2636,-0.0412,0.2224,0.117621,28.714,-362.676022,-362.667874,-362.66693,-362.708877,8
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15230,CCC1C(O)C1C#C,1.0579,74.48,-0.247,0.0379,0.2849,0.151346,33.313,-347.757742,-347.74862,-347.747676,-347.791473,8
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15242,COC1C(O)C1C#N,5.1036,62.64,-0.2555,0.0244,0.2799,0.117371,29.321,-399.773628,-399.765304,-399.76436,-399.806621,8
15243,NC1C(CO)C1C#N,3.1909,65.28,-0.2464,0.0188,0.2652,0.130712,30.697,-379.90624,-379.897635,-379.896691,-379.939723,8
15244,OCC1C(O)C1C#C,2.4743,66.83,-0.2505,0.0299,0.2804,0.128839,31.311,-383.679761,-383.671307,-383.670363,-383.712523,8
15245,OCC1C(O)C1C#N,3.7536,61.83,-0.2702,0.0183,0.2885,0.118304,29.488,-399.786527,-399.778267,-399.777323,-399.819483,8
15246,CC1C(CO)C1C=O,3.0349,69.55,-0.2487,-0.0272,0.2215,0.152178,32.043,-384.930365,-384.921384,-384.92044,-384.964256,8
15247,CC1C(CO)N1C=O,4.2572,66.38,-0.2432,0.0121,0.2553,0.140473,31.025,-400.985887,-400.977003,-400.976059,-401.019522,8
15248,CCC1C(C)C1C=O,3.4543,76.75,-0.2407,-0.0159,0.2248,0.175382,33.411,-349.010251,-349.000972,-349.000028,-349.044417,8
15249,CCC1C(C)N1C=O,3.7416,73.51,-0.2442,0.0112,0.2555,0.163894,32.347,-365.066362,-365.05723,-365.056286,-365.100184,8
15250,CCC1C(C=O)N1C,1.5051,73.7,-0.229,-0.0342,0.1948,0.16362,32.383,-365.042698,-365.033663,-365.032719,-365.076276,8
15251,CCC1C(O)C1C=O,2.8409,70.15,-0.2408,-0.0183,0.2225,0.151868,32.033,-384.934145,-384.925184,-384.92424,-384.968095,8
15252,CCN1C(C)C1C=O,1.5591,74.25,-0.2289,-0.0335,0.1954,0.163437,32.501,-365.045391,-365.03638,-365.035436,-365.078817,8
15253,CN1C(CO)C1C=O,1.4187,66.49,-0.2375,-0.0428,0.1947,0.140184,31.175,-400.961307,-400.952481,-400.951537,-400.994683,8
15254,COC1C(C)C1C=O,3.0234,70.37,-0.2392,-0.0172,0.222,0.151353,31.753,-384.925448,-384.916406,-384.915462,-384.959288,8
15255,COC1C(O)C1C=O,3.7198,63.17,-0.2411,-0.0186,0.2224,0.1278,30.371,-420.843974,-420.83528,-420.834336,-420.877499,8
15256,OCC1C(O)C1C=O,2.8269,62.7,-0.2478,-0.0259,0.2219,0.128804,30.45,-420.855468,-420.846881,-420.845937,-420.889283,8
15257,CC1C(CO)C1CO,1.9483,70.94,-0.2622,0.0543,0.3164,0.175857,34.578,-386.112831,-386.103178,-386.102234,-386.14745,8
15258,CCC1C(C)C1CC,0.0243,85.68,-0.2563,0.0785,0.3348,0.222433,37.191,-314.270427,-314.260264,-314.25932,-314.305469,8
15259,CCC1C(C)C1CO,1.326,78.7,-0.2524,0.0749,0.3273,0.19889,35.957,-350.190551,-350.180551,-350.179607,-350.225768,8
15260,CCC1C(C)C1OC,1.0557,79.1,-0.2338,0.0796,0.3135,0.198518,35.482,-350.186044,-350.176144,-350.175199,-350.22083,8
15261,CCC1C(C)N1CC,1.2954,82.72,-0.2101,0.0766,0.2867,0.210331,36.482,-330.306016,-330.295938,-330.294994,-330.340999,8
15262,CCC1C(CC)N1C,1.3493,82.5,-0.2106,0.0774,0.288,0.210464,36.385,-330.302606,-330.292603,-330.291659,-330.337351,8
15263,CCC1C(CO)N1C,2.6288,75.5,-0.2124,0.0687,0.2811,0.186909,35.151,-366.222187,-366.212298,-366.211354,-366.257199,8
15264,CCC1C(O)C1CC,1.2983,78.79,-0.2441,0.0608,0.3049,0.198828,35.879,-350.195377,-350.185477,-350.184533,-350.230396,8
15265,CCC1C(O)C1CO,2.4916,71.33,-0.2473,0.0578,0.3051,0.176637,33.596,-386.119038,-386.109944,-386.109,-386.152944,8
15266,CCC1C(O)C1OC,1.8016,71.85,-0.2269,0.0666,0.2935,0.175259,33.886,-386.108266,-386.098843,-386.097899,-386.142594,8
15267,CCN1C(C)C1CO,2.6531,75.82,-0.2132,0.0666,0.2798,0.187093,35.094,-366.226287,-366.216625,-366.215681,-366.260472,8
15268,CN1C(CO)C1CO,1.0841,68.1,-0.227,0.0636,0.2905,0.163853,33.726,-402.14335,-402.133845,-402.132901,-402.177729,8
15269,COC1C(C)C1CO,2.9247,71.49,-0.2445,0.0711,0.3156,0.175878,33.686,-386.108732,-386.099376,-386.098432,-386.142737,8
15270,COC1C(C)C1OC,1.4815,72.44,-0.2273,0.074,0.3013,0.174487,33.812,-386.09728,-386.087634,-386.08669,-386.131591,8
15271,COC1C(O)C1CO,3.2975,63.92,-0.2436,0.0617,0.3054,0.152613,32.018,-422.032219,-422.023381,-422.022437,-422.065615,8
15272,COC1C(O)C1OC,1.7001,64.93,-0.2234,0.0629,0.2863,0.151456,32.173,-422.019546,-422.010488,-422.009544,-422.05305,8
15273,OCC1C(O)C1CO,3.7389,63.6,-0.2524,0.0501,0.3025,0.153888,31.748,-422.040958,-422.032381,-422.031437,-422.074337,8
15274,C#CC1CC1CC#N,3.617,72.14,-0.2611,0.0221,0.2832,0.117845,29.207,-325.49649,-325.488435,-325.48749,-325.529473,8
15275,C#CC1CN1CC#N,4.1657,69.25,-0.2555,0.0027,0.2582,0.105807,28.271,-341.523783,-341.515885,-341.51494,-341.556554,8
15276,C#CC1NC1CC#N,4.3567,68.83,-0.2668,0.0149,0.2816,0.106441,28.293,-341.53481,-341.526905,-341.525961,-341.567727,8
15277,C#CC1OC1CC#N,4.792,65.03,-0.2823,-0.0021,0.2802,0.093544,27.539,-361.414855,-361.407036,-361.406091,-361.447761,8
15278,C#CCC1CC1C#C,0.588,77.37,-0.2455,0.0389,0.2845,0.128045,31.371,-309.387925,-309.379482,-309.378538,-309.421066,8
15279,C#CCC1CC1C#N,3.8512,71.81,-0.2714,0.0198,0.2912,0.117887,29.161,-325.495498,-325.48744,-325.486496,-325.528447,8
15280,C#CCC1NC1C#C,1.7318,74.06,-0.2478,0.0299,0.2777,0.11667,30.441,-325.426518,-325.418231,-325.417287,-325.459587,8
15281,C#CCC1NC1C#N,4.4827,68.6,-0.2697,0.0082,0.2779,0.106349,28.355,-341.53227,-341.524338,-341.523394,-341.565165,8
15282,C#CCC1OC1C#C,1.8876,70.2,-0.263,0.0126,0.2756,0.103791,29.67,-345.307825,-345.299623,-345.298679,-345.340899,8
15283,C#CCC1OC1C#N,3.4214,64.85,-0.2782,-0.0111,0.2672,0.093415,27.626,-361.411309,-361.403453,-361.402509,-361.444208,8
15284,C#CCN1CC1C#C,0.6967,72.2,-0.2331,0.0255,0.2585,0.116129,30.419,-325.414872,-325.406617,-325.405673,-325.447555,8
15285,C#CCN1CC1C#N,3.0188,67.14,-0.2611,0.0054,0.2665,0.105896,28.265,-341.521078,-341.513208,-341.512264,-341.553504,8
15286,N#CCC1CC1C#N,3.5449,66.62,-0.3088,0.003,0.3118,0.107633,27.064,-341.602497,-341.594815,-341.593871,-341.635267,8
15287,N#CCC1NC1C#N,4.3996,63.42,-0.2993,-0.007,0.2923,0.096056,26.275,-357.638969,-357.631406,-357.630461,-357.671708,8
15288,N#CCC1OC1C#N,3.7937,59.73,-0.3219,-0.0264,0.2955,0.083101,25.568,-377.516597,-377.509108,-377.508164,-377.549334,8
15289,N#CCN1CC1C#N,2.7999,63.84,-0.2855,-0.0186,0.2669,0.095467,26.226,-357.627521,-357.619971,-357.619027,-357.660097,8
15290,O=CC1CC1CC#C,2.7142,72.81,-0.2512,-0.024,0.2272,0.128238,30.126,-346.566073,-346.557702,-346.556758,-346.5995,8
15291,O=CC1CC1CC#N,1.3795,67.54,-0.2644,-0.0378,0.2266,0.117993,28.023,-362.673262,-362.665267,-362.664323,-362.706514,8
15292,O=CC1CN1CC#C,2.8932,68.72,-0.2428,-0.0309,0.2119,0.116393,29.222,-362.593802,-362.585665,-362.58472,-362.626616,8
15293,O=CC1CN1CC#N,2.0255,65.06,-0.2662,-0.0527,0.2135,0.105832,27.191,-378.698675,-378.690817,-378.689873,-378.731741,8
15294,O=CC1NC1CC#C,2.7013,69.17,-0.2548,-0.034,0.2208,0.116733,29.347,-362.606004,-362.597743,-362.596799,-362.639426,8
15295,O=CC1NC1CC#N,2.1521,63.89,-0.268,-0.0479,0.2201,0.106459,27.254,-378.713014,-378.705125,-378.704181,-378.746279,8
15296,O=CC1OC1CC#C,2.0877,65.53,-0.2662,-0.0484,0.2178,0.1038,28.611,-382.485499,-382.477325,-382.476381,-382.518908,8
15297,O=CC1OC1CC#N,2.0974,60.27,-0.2801,-0.0627,0.2174,0.093486,26.552,-398.591132,-398.583323,-398.582379,-398.62438,8
15298,O=CN1CC1CC#C,3.3631,68.16,-0.2526,-0.0011,0.2515,0.116993,28.881,-362.617987,-362.609848,-362.608903,-362.651112,8
15299,O=CN1CC1CC#N,4.2555,63.27,-0.2673,-0.0159,0.2513,0.106709,26.803,-378.723847,-378.716085,-378.715141,-378.756802,8
15300,N=COC1CC1C#C,3.226,69.61,-0.2473,0.0174,0.2647,0.117005,29.256,-362.603821,-362.595709,-362.594765,-362.636777,8
15301,N=COC1CC1C#N,5.1381,64.73,-0.2753,0.0018,0.2771,0.106642,27.169,-378.709807,-378.702022,-378.701077,-378.742755,8
15302,O=CCC1CC1C#C,2.5443,72.69,-0.2451,-0.0232,0.2219,0.127914,30.183,-346.566012,-346.557561,-346.556616,-346.599811,8
15303,O=CCC1CC1C#N,3.8931,67.09,-0.2607,-0.0358,0.2249,0.117695,28.037,-362.672785,-362.664692,-362.663747,-362.70648,8
15304,O=CCC1NC1C#C,3.0324,69.29,-0.2434,-0.0234,0.2199,0.116623,29.23,-362.605057,-362.59678,-362.595835,-362.638743,8
15305,O=CCC1NC1C#N,4.3502,63.81,-0.2586,-0.0372,0.2215,0.106256,27.196,-378.709965,-378.702016,-378.701072,-378.74358,8
15306,O=CCC1OC1C#C,2.8328,65.38,-0.2536,-0.0305,0.223,0.10374,28.481,-382.486223,-382.478024,-382.47708,-382.519932,8
15307,O=CCC1OC1C#N,2.9008,60.07,-0.2677,-0.0452,0.2225,0.093315,26.494,-398.588878,-398.580994,-398.58005,-398.622538,8
15308,O=CCN1CC1C#C,2.4798,68.82,-0.245,-0.027,0.2179,0.115802,29.307,-362.596543,-362.588211,-362.587266,-362.630278,8
15309,O=CCN1CC1C#N,3.5951,63.61,-0.2654,-0.0394,0.2261,0.105512,27.235,-378.701251,-378.693285,-378.69234,-378.734748,8
15310,O=CNC1CC1C#C,3.2355,70.01,-0.2463,0.021,0.2673,0.117552,29.341,-362.63832,-362.630156,-362.629212,-362.671921,8
15311,O=CNC1CC1C#N,1.8825,64.79,-0.2629,0.0053,0.2682,0.107263,27.268,-378.744226,-378.736393,-378.735449,-378.778194,8
15312,O=COC1CC1C#C,3.888,64.73,-0.2588,0.0005,0.2594,0.104783,28.243,-382.506658,-382.498749,-382.497805,-382.539344,8
15313,O=COC1CC1C#N,6.0659,59.91,-0.2922,-0.0161,0.2762,0.094326,26.216,-398.611403,-398.603763,-398.602819,-398.644291,8
15314,N=COC1CC1C=O,3.444,65.32,-0.2539,-0.0298,0.224,0.117012,28.125,-399.783905,-399.775764,-399.77482,-399.817649,8
15315,O=CCC1CC1C=O,2.3916,67.52,-0.2544,-0.0366,0.2177,0.127961,29.015,-383.743701,-383.73527,-383.734326,-383.778039,8
15316,O=CCC1CN1C=O,4.5791,63.49,-0.2589,-0.0398,0.2191,0.116823,27.739,-399.794531,-399.786361,-399.785417,-399.82852,8
15317,O=CCC1NC1C=O,2.3942,64.12,-0.2545,-0.0476,0.207,0.116635,28.187,-399.783501,-399.775206,-399.774262,-399.817744,8
15318,O=CCC1OC1C=O,3.7673,60.43,-0.2566,-0.059,0.1975,0.10392,27.214,-419.662847,-419.654762,-419.653818,-419.696554,8
15319,O=CCN1CC1C=O,1.6267,64.77,-0.2547,-0.0461,0.2086,0.115861,28.203,-399.773507,-399.765257,-399.764313,-399.807382,8
15320,O=CNC1CC1C=O,5.67,63.79,-0.2475,-0.0228,0.2247,0.117672,28.2,-399.814974,-399.806838,-399.805893,-399.849324,8
15321,O=COC1CC1C=O,4.2716,60.78,-0.2603,-0.035,0.2253,0.104667,27.189,-419.685652,-419.677657,-419.676713,-419.71941,8
15322,CC#CC1CC1C#C,0.5975,80.41,-0.2293,0.036,0.2653,0.127984,31.535,-309.399503,-309.390533,-309.389589,-309.434789,8
15323,CC#CC1CC1C#N,3.7779,75.17,-0.2478,0.0173,0.2651,0.117782,29.362,-325.507269,-325.498698,-325.497754,-325.542065,8
15324,CC#CC1NC1C#C,1.437,77.06,-0.2358,0.025,0.2608,0.116536,30.588,-325.434897,-325.426093,-325.425148,-325.470222,8
15325,CC#CC1NC1C#N,4.3121,71.92,-0.2556,0.0046,0.2602,0.106222,28.506,-341.541002,-341.532562,-341.531618,-341.576194,8
15326,CC#CC1OC1C#C,2.1408,72.96,-0.2459,0.0094,0.2552,0.103668,29.841,-345.316772,-345.308049,-345.307105,-345.352048,8
15327,CC#CC1OC1C#N,3.5567,67.98,-0.2669,-0.0124,0.2545,0.093308,27.792,-361.420896,-361.412525,-361.411581,-361.45633,8
15328,CC#CC1CC1C=O,3.1403,76.03,-0.2381,-0.0191,0.219,0.128177,30.307,-346.580797,-346.571921,-346.570976,-346.616176,8
15329,CC#CC1CN1C=O,3.5369,72.33,-0.2477,-0.0017,0.246,0.116904,29.074,-362.629705,-362.621003,-362.620059,-362.665245,8
15330,CC#CC1NC1C=O,3.0479,72.27,-0.2424,-0.0281,0.2143,0.116658,29.484,-362.617098,-362.60835,-362.607406,-362.652496,8
15331,CC#CC1OC1C=O,3.034,68.5,-0.2561,-0.0419,0.2142,0.103787,28.752,-382.497412,-382.488779,-382.487835,-382.532369,8
15332,CN=CN1CC1C#N,2.4044,70.77,-0.2565,-0.0079,0.2485,0.118146,28.273,-358.82137,-358.813287,-358.812343,-358.854283,8
15333,CC#CC1CC1CO,1.3958,78.23,-0.2288,0.0549,0.2837,0.151933,32.827,-347.762381,-347.752858,-347.751914,-347.79811,8
15334,CC#CC1NC1CO,2.1198,74.49,-0.2367,0.0375,0.2742,0.141081,31.58,-363.804683,-363.795505,-363.794561,-363.840179,8
15335,CC#CC1OC1CO,2.4173,70.65,-0.2504,0.0227,0.273,0.128067,30.965,-383.686499,-383.677363,-383.676418,-383.721999,8
15336,CCC1CC1C#CC,0.1859,85.45,-0.2246,0.0576,0.2823,0.175319,34.105,-311.843143,-311.833386,-311.832442,-311.879503,8
15337,CCC1NC1C#CC,1.2041,82.09,-0.2315,0.0454,0.2769,0.164015,33.196,-327.883175,-327.873585,-327.872641,-327.919292,8
15338,CCC1OC1C#CC,2.0192,78.16,-0.2438,0.0302,0.274,0.151158,32.474,-347.766353,-347.756844,-347.7559,-347.802403,8
15339,CCN1CC1C#CC,1.4705,82.49,-0.2186,0.0427,0.2614,0.16344,33.152,-327.87655,-327.866982,-327.866037,-327.912692,8
15340,COC1CC1C#CC,1.0922,78.91,-0.2253,0.0586,0.2839,0.15126,32.461,-347.753071,-347.74358,-347.742636,-347.788863,8
15341,CCC1CC1CC#C,0.8521,81.65,-0.2552,0.0583,0.3135,0.175339,34.003,-311.827403,-311.818129,-311.817185,-311.861744,8
15342,CCC1CC1CC#N,4.2759,76.48,-0.2888,0.0383,0.3271,0.165168,31.858,-327.936569,-327.927677,-327.926733,-327.970753,8
15343,CCC1CN1CC#C,1.0241,77.16,-0.2266,0.0393,0.2658,0.163555,33.077,-327.858091,-327.849039,-327.848095,-327.891864,8
15344,CCC1CN1CC#N,4.9243,73.48,-0.2492,0.0265,0.2756,0.153136,30.972,-343.965789,-343.957031,-343.956087,-343.999846,8
15345,CCC1NC1CC#N,4.6483,73.29,-0.2633,0.0375,0.3008,0.15381,31.026,-343.980117,-343.971348,-343.970403,-344.014324,8
15346,CCC1OC1CC#C,2.0208,74.73,-0.2585,0.0515,0.31,0.151094,32.443,-347.753903,-347.744817,-347.743873,-347.78837,8
15347,CCC1OC1CC#N,5.0874,69.65,-0.2811,0.0297,0.3109,0.140875,30.331,-363.861483,-363.852782,-363.851838,-363.895744,8
15348,CCN1CC1CC#C,1.1783,77.8,-0.2268,0.0509,0.2776,0.163374,33.078,-327.861867,-327.852816,-327.851872,-327.895942,8
15349,CCN1CC1CC#N,4.0398,72.87,-0.2415,0.0299,0.2714,0.153231,30.933,-343.969857,-343.961208,-343.960264,-344.003684,8
15350,COC1CC1CC#C,1.5942,74.68,-0.2481,0.0609,0.309,0.151304,32.336,-347.741901,-347.732911,-347.731967,-347.775956,8
15351,COC1CC1CC#N,4.67,69.59,-0.2628,0.0411,0.3039,0.141126,30.194,-363.851314,-363.842709,-363.841765,-363.88521,8
15352,OCC1CC1CC#C,1.4127,74.51,-0.2582,0.0541,0.3124,0.15186,32.731,-347.7464,-347.737334,-347.736389,-347.78057,8
15353,OCC1CC1CC#N,4.3292,69.4,-0.2751,0.0339,0.309,0.141667,30.586,-363.855168,-363.846487,-363.845543,-363.889166,8
15354,OCC1CN1CC#C,2.848,71.27,-0.2252,0.0516,0.2768,0.140033,31.741,-363.778337,-363.769523,-363.768579,-363.812015,8
15355,OCC1CN1CC#N,5.3339,65.83,-0.2474,0.0291,0.2765,0.130172,29.398,-379.887342,-379.879087,-379.878142,-379.920589,8
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15373,OCC1CC1OC=N,1.9313,67.5,-0.2569,0.0191,0.276,0.140755,30.653,-400.966494,-400.957641,-400.956697,-401.001091,8
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15410,COCC1NC1C=O,2.7698,66.74,-0.2538,-0.0309,0.2229,0.140465,30.176,-400.961811,-400.953053,-400.952109,-400.996106,8
15411,COCC1OC1C=O,2.5076,63.73,-0.2627,-0.044,0.2186,0.127245,29.485,-420.842302,-420.833562,-420.832618,-420.876713,8
15412,OCCC1CC1C=O,4.443,70.27,-0.2452,-0.0169,0.2283,0.152184,31.462,-384.931117,-384.922173,-384.921229,-384.965461,8
15413,OCCC1CN1C=O,3.7472,66.56,-0.2515,0.0019,0.2533,0.140985,30.2,-400.982872,-400.974198,-400.973253,-401.016793,8
15414,OCCC1NC1C=O,2.4395,66.4,-0.2516,-0.0306,0.221,0.140903,30.609,-400.971521,-400.962756,-400.961812,-401.005789,8
15415,OCCC1OC1C=O,1.3704,62.82,-0.2637,-0.0448,0.2188,0.127914,29.923,-420.851937,-420.843234,-420.84229,-420.886272,8
15416,OCCN1CC1C=O,2.5521,67.79,-0.2508,-0.0381,0.2127,0.140794,29.995,-400.965608,-400.957192,-400.956248,-400.999224,8
15417,CCC1CC1CCO,1.2928,79.25,-0.2609,0.0813,0.3421,0.199295,35.28,-350.191939,-350.182116,-350.181172,-350.227162,8
15418,CCC1CC1COC,1.035,80.19,-0.248,0.09,0.338,0.198853,34.771,-350.183931,-350.174104,-350.17316,-350.219305,8
15419,CCC1CN1CCO,2.0353,75.87,-0.2275,0.088,0.3155,0.187848,33.999,-366.228225,-366.21877,-366.217826,-366.263269,8
15420,CCC1NC1COC,1.332,76.83,-0.2446,0.0798,0.3244,0.187545,33.935,-366.227326,-366.217645,-366.216701,-366.262589,8
15421,CCC1OC1CCO,0.8016,72.33,-0.2593,0.0784,0.3378,0.175237,33.686,-386.119802,-386.110201,-386.109257,-386.154973,8
15422,CCC1OC1COC,2.4872,73.1,-0.2539,0.0844,0.3383,0.174518,33.272,-386.110152,-386.100499,-386.099554,-386.145644,8
15423,CCCC1CC1CC,0.0956,86.57,-0.2612,0.0923,0.3535,0.222675,36.563,-314.271729,-314.261686,-314.260742,-314.307125,8
15424,CCCC1CC1CO,1.3482,79.48,-0.2567,0.0792,0.336,0.199222,35.294,-350.191056,-350.18122,-350.180276,-350.226301,8
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15426,CCCC1CN1CC,1.2181,83.57,-0.219,0.0892,0.3082,0.210818,35.623,-330.306256,-330.296381,-330.295436,-330.341481,8
15427,CCCC1NC1CO,2.2604,75.7,-0.2459,0.072,0.3178,0.188493,34.048,-366.237867,-366.228355,-366.227411,-366.273033,8
15428,CCCC1OC1CC,1.6354,79.66,-0.256,0.0957,0.3517,0.198615,34.968,-350.199878,-350.190052,-350.189107,-350.235248,8
15429,CCCC1OC1CO,2.0683,72.15,-0.2613,0.0798,0.341,0.1755,33.453,-386.120306,-386.110838,-386.109894,-386.15542,8
15430,CCCN1CC1CO,2.1314,76.21,-0.216,0.0659,0.282,0.18752,34.293,-366.225707,-366.216118,-366.215174,-366.260396,8
15431,CCN1CC1CCO,0.8057,76.12,-0.2225,0.0768,0.2992,0.18748,34.327,-366.226184,-366.216621,-366.215676,-366.260954,8
15432,CCN1CC1COC,1.9909,76.62,-0.2175,0.0795,0.2969,0.187219,33.756,-366.218324,-366.208793,-366.207849,-366.252979,8
15433,CCOC1CC1CC,0.9137,79.95,-0.2401,0.0923,0.3324,0.198484,35.02,-350.191114,-350.181364,-350.18042,-350.226194,8
15434,CCOC1CC1CO,2.8068,72.08,-0.2509,0.0833,0.3343,0.175819,33.21,-386.114815,-386.105578,-386.104634,-386.149369,8
15435,CCOC1CC1OC,1.6842,73.57,-0.2333,0.0862,0.3195,0.174313,33.394,-386.0989,-386.089391,-386.088447,-386.133766,8
15436,COC1CC1CCO,2.0999,72.55,-0.2433,0.0819,0.3252,0.175209,33.645,-386.105746,-386.096186,-386.095241,-386.140717,8
15437,COCC1CC1CO,2.2075,73.14,-0.2501,0.0761,0.3262,0.175372,33.512,-386.10309,-386.093472,-386.092528,-386.138257,8
15438,COCC1CC1OC,0.9795,73.33,-0.2428,0.0905,0.3334,0.174848,33.121,-386.098064,-386.088516,-386.087572,-386.133155,8
15439,COCC1NC1CO,1.6345,69.27,-0.2505,0.0727,0.3232,0.164626,32.278,-402.148986,-402.139702,-402.138758,-402.184034,8
15440,COCC1OC1CO,2.3134,65.68,-0.2598,0.0747,0.3345,0.151479,31.722,-422.030429,-422.02116,-422.020215,-422.065552,8
15441,OCCC1CC1CO,0.9156,72.16,-0.258,0.0767,0.3347,0.175844,34.012,-386.111258,-386.101642,-386.100698,-386.146317,8
15442,OCCC1NC1CO,3.0951,68.41,-0.2481,0.0693,0.3175,0.165036,32.807,-402.157643,-402.148324,-402.14738,-402.192694,8
15443,OCCC1OC1CO,2.1105,64.86,-0.2634,0.0716,0.335,0.152107,32.178,-422.04005,-422.030805,-422.029861,-422.074955,8
15444,OCCN1CC1CO,3.8635,69.06,-0.2316,0.0595,0.2911,0.164747,32.359,-402.150526,-402.141522,-402.140578,-402.184607,8
15445,O=C1C=CCC1C#C,3.6369,69.73,-0.2388,-0.0521,0.1867,0.106742,26.679,-345.402975,-345.39579,-345.394846,-345.434812,8
15446,O=C1C=CCC1C#N,5.9396,64.73,-0.2646,-0.0701,0.1945,0.096537,24.549,-361.509758,-361.502961,-361.502017,-361.541352,8
15447,[NH2+]=C1NC=C[C-]1C#N,6.0434,67.78,-0.205,0.0085,0.2135,0.098282,26.371,-357.699323,-357.692259,-357.691315,-357.730461,8
15448,N=C1NC=NC1C#C,3.8449,66.02,-0.242,-0.0133,0.2288,0.095961,26.395,-357.62055,-357.613386,-357.612441,-357.652166,8
15449,O=C1CC=CC1C#C,2.6788,68.75,-0.2419,-0.0262,0.2157,0.105948,27.056,-345.394512,-345.387213,-345.386269,-345.426651,8
15450,O=C1CC=CC1C#N,5.2657,63.59,-0.2683,-0.0461,0.2223,0.095694,24.945,-361.500959,-361.494045,-361.493101,-361.532844,8
15451,O=C1NC=CC1C#C,3.447,65.15,-0.2262,-0.0109,0.2153,0.09524,26.627,-361.46543,-361.458289,-361.457345,-361.496941,8
15452,O=C1NC=NC1C#C,2.8166,61.0,-0.251,-0.0267,0.2244,0.084028,25.165,-377.524453,-377.517576,-377.516631,-377.555771,8
15453,O=C1OC=NC1C#C,1.5276,56.47,-0.2749,-0.0389,0.236,0.071644,23.769,-397.398621,-397.392021,-397.391077,-397.429749,8
15454,N=C1OCC=C1C#C,3.2036,71.43,-0.2438,-0.0499,0.1938,0.095668,25.792,-361.452956,-361.446069,-361.445125,-361.484023,8
15455,N=C1OCC=C1C#N,5.8223,65.29,-0.2708,-0.0756,0.1952,0.085346,23.71,-377.555466,-377.54894,-377.547995,-377.586356,8
15456,C#CC1=CCCC1=O,3.4682,74.11,-0.2421,-0.0551,0.187,0.106621,26.936,-345.414052,-345.406756,-345.405812,-345.445841,8
15457,C1CC(=O)C(=C1)C#N,6.3256,67.63,-0.2645,-0.0793,0.1853,0.09636,24.808,-361.517562,-361.510642,-361.509698,-361.549155,8
15458,C#CC1=CCNC1=O,4.1605,70.03,-0.2477,-0.0467,0.201,0.095607,26.483,-361.479503,-361.472306,-361.471361,-361.511031,8
15459,C1C=C(C(=O)N1)C#N,7.1461,63.69,-0.2697,-0.0728,0.197,0.085396,24.311,-377.58247,-377.575682,-377.574738,-377.613715,8
15460,C#CC1=CCOC1=O,4.4943,66.08,-0.2613,-0.0623,0.199,0.083524,24.81,-381.355279,-381.348549,-381.347604,-381.386269,8
15461,C1C=C(C(=O)O1)C#N,6.1952,59.89,-0.2968,-0.089,0.2078,0.073217,22.708,-397.456447,-397.450083,-397.449139,-397.487254,8
15462,N=C1OCCC1C#C,3.0456,67.58,-0.2588,0.0152,0.274,0.119582,27.23,-362.646951,-362.639658,-362.638714,-362.678654,8
15463,N=C1OCCC1C#N,4.7291,62.63,-0.2796,-0.0052,0.2745,0.10924,25.187,-378.753255,-378.746297,-378.745353,-378.784854,8
15464,N=C1OCOC1C#C,1.8862,60.31,-0.2711,0.0045,0.2756,0.095425,25.62,-398.565154,-398.558086,-398.557142,-398.596762,8
15465,N=C1OCOC1C#N,3.7749,55.51,-0.2952,-0.0169,0.2783,0.084935,23.705,-414.668519,-414.661758,-414.660814,-414.700014,8
15466,O=C1CCCC1C#C,2.7981,70.06,-0.2372,-0.0248,0.2125,0.130123,28.516,-346.604398,-346.596788,-346.595844,-346.636606,8
15467,O=C1CCCC1C#N,4.8911,64.99,-0.2626,-0.045,0.2175,0.119844,26.419,-362.711135,-362.703891,-362.702947,-362.743214,8
15468,O=C1CCNC1C#C,2.2769,66.51,-0.2277,-0.0281,0.1996,0.118817,27.84,-362.638567,-362.631066,-362.630122,-362.670718,8
15469,O=C1CCNC1C#N,5.3084,61.41,-0.2492,-0.0486,0.2006,0.108418,25.874,-378.744363,-378.737194,-378.73625,-378.776416,8
15470,O=C1CCOC1C#C,2.0375,63.01,-0.2466,-0.0341,0.2125,0.106078,26.887,-382.518871,-382.511516,-382.510572,-382.550881,8
15471,O=C1CCOC1C#N,4.3065,58.07,-0.2715,-0.0553,0.2162,0.095641,24.936,-398.623173,-398.616146,-398.615201,-398.65504,8
15472,O=C1CNCC1C#C,2.3417,67.18,-0.2253,-0.0259,0.1994,0.118906,27.863,-362.64072,-362.633239,-362.632295,-362.672729,8
15473,O=C1CNCC1C#N,5.0562,62.18,-0.247,-0.0454,0.2015,0.108635,25.792,-378.746915,-378.739802,-378.738858,-378.778734,8
15474,O=C1COCC1C#C,1.6546,63.54,-0.2436,-0.0367,0.207,0.106092,26.848,-382.517429,-382.510062,-382.509118,-382.549428,8
15475,O=C1COCC1C#N,4.2128,58.57,-0.2701,-0.0575,0.2125,0.09581,24.763,-398.622686,-398.615701,-398.614757,-398.654483,8
15476,O=C1NCCC1C#C,3.8538,66.85,-0.2392,0.02,0.2592,0.119882,27.633,-362.674064,-362.666629,-362.665685,-362.705932,8
15477,O=C1NCCC1C#N,5.6463,61.88,-0.2633,-0.0003,0.2629,0.109612,25.541,-378.780896,-378.773819,-378.772875,-378.81263,8
15478,O=C1OCCC1C#C,4.1601,62.67,-0.2605,-0.0003,0.2602,0.107444,26.272,-382.548846,-382.541682,-382.540738,-382.580525,8
15479,O=C1OCCC1C#N,5.1799,57.82,-0.2893,-0.0216,0.2677,0.097106,24.23,-398.653773,-398.646956,-398.646011,-398.685325,8
15480,O=C1OCOC1C#C,2.7539,55.59,-0.2752,-0.0124,0.2628,0.083264,24.652,-418.465975,-418.459045,-418.458101,-418.497536,8
15481,O=C1OCOC1C#N,3.7113,50.91,-0.3044,-0.035,0.2693,0.072754,22.753,-434.567836,-434.561213,-434.560268,-434.599283,8
15482,N=C1OCC=C1C=O,3.5818,63.96,-0.2606,-0.0814,0.1792,0.095932,24.55,-398.6304,-398.623555,-398.622611,-398.661746,8
15483,C1CC(=O)C(=C1)C=O,5.9847,66.8,-0.2383,-0.0752,0.1631,0.10666,25.689,-382.58651,-382.579235,-382.578291,-382.61877,8
15484,C1C=C(C(=O)N1)C=O,6.7586,63.1,-0.2439,-0.074,0.1699,0.095701,25.167,-398.651897,-398.644748,-398.643804,-398.683811,8
15485,C1C=C(C(=O)O1)C=O,6.5407,59.15,-0.2635,-0.088,0.1755,0.083572,23.58,-418.527415,-418.520705,-418.519761,-418.558799,8
15486,N=C1CC=CN1C=O,1.9264,67.2,-0.2323,-0.0301,0.2023,0.108329,25.355,-378.764074,-378.757209,-378.756265,-378.795387,8
15487,N=C1CN=CN1C=O,0.992,62.55,-0.2644,-0.047,0.2174,0.096883,24.212,-394.82106,-394.814327,-394.813383,-394.852294,8
15488,N=C1NC=NC1C=O,4.2097,61.1,-0.2385,-0.0327,0.2058,0.09603,25.13,-394.80135,-394.794237,-394.793293,-394.833352,8
15489,N=CN1C=CCC1=O,1.5243,67.73,-0.2273,-0.0216,0.2057,0.108691,25.348,-378.77238,-378.765569,-378.764625,-378.803459,8
15490,N=CN1C=NCC1=N,1.62,67.88,-0.2392,-0.0232,0.216,0.109762,25.017,-374.929137,-374.922313,-374.921369,-374.960323,8
15491,N=CN1C=NCC1=O,0.956,62.79,-0.261,-0.0344,0.2266,0.097337,24.126,-394.829492,-394.822813,-394.821869,-394.860574,8
15492,O=CC1C=CNC1=O,3.3945,59.89,-0.2297,-0.0316,0.198,0.095274,25.332,-398.647659,-398.640596,-398.639652,-398.679467,8
15493,O=CC1N=CNC1=O,4.9643,56.54,-0.2582,-0.0443,0.2139,0.083846,24.097,-414.705094,-414.698111,-414.697167,-414.737518,8
15494,C1C=CN(C1=O)C=O,3.3822,62.22,-0.2453,-0.0383,0.207,0.096147,24.435,-398.668608,-398.661919,-398.660975,-398.699663,8
15495,C1C(=O)N(C=N1)C=O,1.2221,57.5,-0.2744,-0.0531,0.2213,0.084724,23.271,-414.72421,-414.717643,-414.716699,-414.75526,8
15496,N=C1C=CCN1C=O,6.0463,67.61,-0.2429,-0.0432,0.1997,0.10855,25.095,-378.758684,-378.751808,-378.750864,-378.790024,8
15497,N=CN1CC=CC1=O,5.7733,67.28,-0.2395,-0.0428,0.1967,0.108549,25.23,-378.761055,-378.754074,-378.75313,-378.792578,8
15498,O=CC1CC=CC1=O,3.1151,64.48,-0.2492,-0.0588,0.1905,0.107015,25.253,-382.586161,-382.579153,-382.578209,-382.618018,8
15499,C1C=CC(=O)N1C=O,6.4455,62.18,-0.2501,-0.0559,0.1942,0.096204,24.248,-398.66107,-398.654296,-398.653352,-398.692332,8
15500,N=C1CCCN1C=O,5.0653,67.04,-0.2473,-0.0221,0.2252,0.132909,26.482,-379.971871,-379.964704,-379.96376,-380.003433,8
15501,N=C1NCCN1C=O,6.3959,64.95,-0.2377,-0.0019,0.2358,0.121198,26.231,-396.014622,-396.007396,-396.006452,-396.046415,8
15502,N=C1OCCC1C=O,2.2022,62.4,-0.2624,-0.0367,0.2257,0.119687,25.949,-399.830242,-399.822972,-399.822028,-399.862504,8
15503,N=C1OCCN1C=O,5.956,60.94,-0.2545,-0.0115,0.243,0.108574,25.067,-415.893585,-415.886491,-415.885547,-415.925434,8
15504,N=C1OCOC1C=O,1.4332,55.46,-0.261,-0.0442,0.2168,0.09541,24.461,-435.746332,-435.7393,-435.738356,-435.778237,8
15505,N=CN1CCCC1=O,5.3313,68.32,-0.2352,-0.0135,0.2217,0.132345,26.889,-379.965709,-379.958235,-379.957291,-379.99794,8
15506,N=CN1CCNC1=O,5.8017,65.06,-0.2388,0.0044,0.2432,0.121499,26.2,-396.023739,-396.016397,-396.015453,-396.055768,8
15507,N=CN1CCOC1=N,2.0723,65.98,-0.2343,0.0052,0.2395,0.121499,25.92,-396.008845,-396.001624,-396.00068,-396.040737,8
15508,N=CN1CCOC1=O,6.3979,60.74,-0.2554,-0.0073,0.2481,0.108874,25.005,-415.900054,-415.892848,-415.891904,-415.932153,8
15509,O=CC1CCNC1=O,3.9067,61.92,-0.2484,-0.0269,0.2215,0.119944,26.342,-399.856998,-399.849588,-399.848644,-399.889402,8
15510,O=CC1CCOC1=O,3.5785,57.81,-0.2674,-0.0386,0.2287,0.107409,25.07,-419.73141,-419.724251,-419.723307,-419.763645,8
15511,O=C[C-]1[NH2+]CCC1=O,10.5654,68.35,-0.2003,-0.0069,0.1934,0.12026,26.393,-399.786072,-399.778746,-399.777801,-399.818042,8
15512,O=CC1OCCC1=O,1.9881,58.47,-0.2471,-0.054,0.1931,0.106074,25.673,-419.699857,-419.692608,-419.691664,-419.731956,8
15513,O=CC1OCOC1=O,1.667,50.92,-0.2688,-0.0558,0.2131,0.08317,23.518,-455.646303,-455.639403,-455.638459,-455.678186,8
15514,C1CC(=O)N(C1)C=O,6.0316,63.15,-0.2465,-0.0309,0.2155,0.11993,25.966,-399.865565,-399.858299,-399.857355,-399.897488,8
15515,C1CN(C(=O)N1)C=O,6.71,60.06,-0.2502,-0.0112,0.239,0.109155,25.26,-415.924733,-415.917589,-415.916645,-415.956506,8
15516,C1COC(=O)N1C=O,6.6795,55.87,-0.268,-0.0253,0.2427,0.096564,24.024,-435.799883,-435.792902,-435.791958,-435.831677,8
15517,CC1=C(CCC1)C#C,0.8858,84.57,-0.215,-0.0088,0.2063,0.153292,31.045,-310.669635,-310.661349,-310.660405,-310.702076,8
15518,CC1=C(CCC1)C#N,4.5943,77.82,-0.2485,-0.032,0.2165,0.143221,28.808,-326.77673,-326.768837,-326.767893,-326.808996,8
15519,CC1=C(COC1)C#C,1.5907,77.39,-0.2238,-0.0197,0.2041,0.129014,29.478,-346.585453,-346.577227,-346.576283,-346.61825,8
15520,CC1=C(COC1)C#N,3.4976,70.92,-0.2517,-0.0441,0.2075,0.118861,27.286,-362.690501,-362.682645,-362.681701,-362.723216,8
15521,CC1=C(CCC1)C=O,3.7971,78.01,-0.2411,-0.0484,0.1927,0.15374,29.615,-347.846684,-347.838562,-347.837618,-347.879249,8
15522,CC1=C(CCN1)C=O,5.5144,76.78,-0.2029,-0.0253,0.1776,0.142827,29.137,-363.900517,-363.892472,-363.891528,-363.933003,8
15523,CC1=C(COC1)C=O,3.8197,71.08,-0.2438,-0.0604,0.1834,0.129349,28.111,-383.761806,-383.753708,-383.752764,-383.794802,8
15524,C1CC(=C(C1)N)C=O,5.4592,75.67,-0.2099,-0.0275,0.1824,0.143114,29.556,-363.903562,-363.895607,-363.894663,-363.935742,8
15525,C1C(=C(CO1)N)C=O,5.4604,68.68,-0.2225,-0.0392,0.1833,0.118814,27.984,-399.817095,-399.809212,-399.808268,-399.849663,8
15526,CC1=CCCC1C#C,0.5948,79.93,-0.2337,0.0258,0.2596,0.153276,30.878,-310.657529,-310.649354,-310.64841,-310.68992,8
15527,CC1=CCCC1C#N,4.0254,74.61,-0.2514,0.0084,0.2598,0.143112,28.731,-326.766596,-326.758779,-326.757835,-326.798867,8
15528,CC1=CCNC1C#N,4.7109,71.09,-0.2355,0.0047,0.2402,0.131354,28.348,-342.801253,-342.793435,-342.792491,-342.833604,8
15529,CC1=CCOC1C#C,1.9053,72.62,-0.2392,0.0141,0.2533,0.129,29.305,-346.573196,-346.565173,-346.564229,-346.605751,8
15530,CC1=CCOC1C#N,4.4495,67.39,-0.2594,-0.0054,0.254,0.118746,27.259,-362.680109,-362.672451,-362.671507,-362.712411,8
15531,CC1=CCCC1C=O,2.6272,74.71,-0.2313,-0.0252,0.206,0.153257,29.676,-347.836434,-347.828181,-347.827237,-347.869772,8
15532,CC1=CCCN1C=O,3.4154,73.88,-0.2063,0.0032,0.2095,0.142954,28.497,-363.907723,-363.899854,-363.898909,-363.940245,8
15533,CC1=CCOC1C=O,3.5357,67.68,-0.2286,-0.0272,0.2014,0.128926,28.039,-383.751057,-383.743118,-383.742174,-383.783877,8
15534,CC1=NCCN1C=O,2.8498,68.74,-0.2391,-0.015,0.2241,0.13147,27.421,-379.970592,-379.962791,-379.961847,-380.003545,8
15535,C1CN(C(=N1)N)C=O,2.0778,65.2,-0.2201,-0.0099,0.2102,0.121208,26.807,-396.031822,-396.024464,-396.02352,-396.063675,8
15536,CC1C=CCC1C#C,0.6034,78.4,-0.2429,0.021,0.2639,0.153629,30.563,-310.650675,-310.642725,-310.641781,-310.682714,8
15537,CC1C=CCC1C#N,3.9913,73.1,-0.2586,0.0062,0.2647,0.143462,28.429,-326.75984,-326.752252,-326.751308,-326.791728,8
15538,CC1N=CNC1C#N,2.773,65.58,-0.2477,-0.0028,0.2449,0.120609,26.928,-358.86797,-358.860597,-358.859652,-358.899786,8
15539,CC1N=COC1C#C,1.3694,66.87,-0.2543,0.0135,0.2678,0.118412,27.789,-362.640482,-362.632871,-362.631927,-362.673167,8
15540,CC1N=COC1C#N,2.7881,61.77,-0.2768,-0.0078,0.269,0.108053,25.774,-378.745125,-378.737891,-378.736947,-378.777289,8
15541,CN1C=NCC1C#N,3.5537,66.37,-0.2322,0.0018,0.234,0.120336,26.696,-358.860117,-358.852514,-358.85157,-358.892387,8
15542,OC1C=CCC1C#C,1.6671,70.64,-0.2503,0.012,0.2623,0.130311,29.037,-346.576534,-346.568979,-346.568035,-346.60824,8
15543,OC1C=CCC1C#N,3.901,65.57,-0.267,-0.0053,0.2618,0.120017,26.99,-362.684578,-362.677339,-362.676394,-362.716247,8
15544,CC1C=CCC1C=O,2.7748,73.02,-0.2369,-0.0197,0.2172,0.153494,29.386,-347.827155,-347.819179,-347.818235,-347.859968,8
15545,CC1C=CCN1C=O,4.0551,71.03,-0.2362,0.0055,0.2418,0.142844,28.204,-363.901392,-363.89371,-363.892766,-363.933608,8
15546,CC1N=COC1C=O,2.5744,61.64,-0.2524,-0.0361,0.2163,0.118549,26.447,-399.817354,-399.809882,-399.808938,-399.849952,8
15547,OC1C=CCC1C=O,2.5409,65.62,-0.2503,-0.0184,0.2319,0.130408,27.803,-383.756148,-383.748573,-383.747629,-383.788552,8
15548,CC1CC=CC1C#C,0.6802,78.12,-0.2446,0.017,0.2616,0.15352,30.598,-310.649626,-310.641641,-310.640696,-310.68178,8
15549,CC1CC=CC1C#N,4.0457,72.8,-0.2645,-0.0017,0.2628,0.143404,28.417,-326.75894,-326.751348,-326.750404,-326.790903,8
15550,CC1NC=NC1C#N,5.5928,65.37,-0.2453,0.0047,0.25,0.120667,26.869,-358.867797,-358.860481,-358.859537,-358.899505,8
15551,CC1OC=NC1C#C,1.848,66.47,-0.2568,0.0128,0.2696,0.118492,27.776,-362.641533,-362.633939,-362.632995,-362.674016,8
15552,CC1OC=NC1C#N,4.0783,61.4,-0.2772,-0.0072,0.27,0.108183,25.703,-378.74814,-378.74091,-378.739966,-378.780396,8
15553,CN1CC=CC1C#N,4.5108,70.69,-0.2281,-0.0039,0.2242,0.131012,27.736,-342.789437,-342.781822,-342.780878,-342.821507,8
15554,OC1CC=CC1C#C,1.2317,71.73,-0.2485,0.016,0.2645,0.130052,29.064,-346.576939,-346.569377,-346.568433,-346.608582,8
15555,OC1CC=CC1C#N,4.8088,66.28,-0.274,-0.0081,0.2659,0.119701,27.131,-362.682914,-362.67564,-362.674696,-362.714587,8
15556,CC1CC=CC1C=O,2.9236,73.24,-0.2365,-0.0277,0.2088,0.153687,29.334,-347.8277,-347.819762,-347.818817,-347.860409,8
15557,CC1CC=CN1C=O,3.9415,73.01,-0.2111,-0.0011,0.21,0.143009,28.248,-363.904886,-363.897226,-363.896282,-363.937109,8
15558,CC1CN=CN1C=O,3.7836,68.01,-0.2445,-0.0217,0.2228,0.131673,27.1,-379.964194,-379.956638,-379.955694,-379.99646,8
15559,CC1OC=NC1C=O,1.6922,61.0,-0.2474,-0.035,0.2124,0.118415,26.636,-399.82133,-399.813774,-399.81283,-399.854092,8
15560,CN1CC=CC1C=O,3.0306,71.21,-0.2146,-0.0287,0.1859,0.141243,28.668,-363.863508,-363.855485,-363.854541,-363.896603,8
15561,OC1CC=CC1C=O,2.7627,65.75,-0.2469,-0.0191,0.2278,0.130136,27.808,-383.754903,-383.74738,-383.746436,-383.78705,8
15562,CC1CCC=C1C#C,0.7059,83.19,-0.2235,-0.0144,0.2091,0.153576,30.746,-310.662737,-310.654668,-310.653724,-310.694951,8
15563,CC1CCC=C1C#N,4.4381,76.67,-0.2587,-0.039,0.2197,0.143462,28.536,-326.769062,-326.761371,-326.760427,-326.801123,8
15564,CC1OCC=C1C#C,1.1194,76.22,-0.2299,-0.0252,0.2048,0.129226,29.251,-346.582865,-346.57494,-346.573995,-346.615228,8
15565,CC1OCC=C1C#N,3.143,69.99,-0.2566,-0.051,0.2055,0.119014,27.085,-362.687266,-362.679709,-362.678765,-362.71949,8
15566,CN1CCN=C1C#N,5.0063,69.4,-0.233,-0.0457,0.1873,0.120283,26.826,-358.861842,-358.854235,-358.853291,-358.89389,8
15567,OC1CCC=C1C#C,1.8618,76.11,-0.2339,-0.0232,0.2107,0.130043,29.54,-346.586137,-346.578259,-346.577315,-346.618375,8
15568,OC1CCC=C1C#N,3.8378,69.69,-0.2683,-0.0452,0.2231,0.119896,27.276,-362.692472,-362.685012,-362.684068,-362.724461,8
15569,CC1CCC=C1C=O,3.3064,76.09,-0.2472,-0.0534,0.1938,0.15408,29.246,-347.840939,-347.833006,-347.832062,-347.873361,8
15570,CC1CNC=C1C=O,5.2737,75.4,-0.2076,-0.0282,0.1794,0.143227,28.756,-363.893788,-363.885997,-363.885053,-363.92595,8
15571,CC1OCC=C1C=O,2.9567,69.64,-0.247,-0.0653,0.1817,0.129615,27.825,-383.760532,-383.752754,-383.75181,-383.792996,8
15572,CN1CCN=C1C=O,2.8247,69.28,-0.2199,-0.0659,0.1541,0.131191,27.483,-379.938689,-379.930901,-379.929956,-379.971033,8
15573,OC1CCC=C1C=O,3.5892,69.35,-0.2551,-0.0657,0.1894,0.130974,27.525,-383.768172,-383.760774,-383.75983,-383.799967,8
15574,OC1CNC=C1C=O,5.1878,68.47,-0.2167,-0.0386,0.1781,0.120038,27.09,-399.821603,-399.814226,-399.813281,-399.853482,8
15575,CC1CCCC1C#C,0.6564,79.37,-0.2561,0.0501,0.3062,0.177434,32.12,-311.858601,-311.850125,-311.849181,-311.891534,8
15576,CC1CCCC1C#N,3.9739,74.21,-0.3079,0.0317,0.3395,0.167267,30.003,-327.968104,-327.959965,-327.959021,-328.001013,8
15577,CC1CCNC1C#N,4.7669,71.29,-0.2365,0.0336,0.2701,0.155592,29.657,-344.004242,-343.996208,-343.995264,-344.037063,8
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15579,CC1CCOC1C#N,4.1798,67.43,-0.275,0.0205,0.2955,0.143098,28.523,-363.884885,-363.876985,-363.876041,-363.917455,8
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15674,CCC1CCC=C1C,0.256,84.53,-0.2235,0.0362,0.2596,0.200694,33.359,-313.099791,-313.090942,-313.089998,-313.133002,8
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15680,CCC1CCOC1=N,2.9527,72.26,-0.2548,0.0296,0.2844,0.167018,29.841,-365.093951,-365.085889,-365.084945,-365.126629,8
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15685,CCC1OCOC1=O,2.829,60.58,-0.2724,0.0022,0.2746,0.130476,27.455,-420.919374,-420.911544,-420.9106,-420.952236,8
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15705,OCC1OCOC1=O,3.0909,53.66,-0.2793,-0.0056,0.2737,0.10736,25.905,-456.840482,-456.833094,-456.83215,-456.872811,8
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15709,CC1OCCC1CO,2.0506,70.76,-0.2389,0.0741,0.313,0.177333,31.84,-386.143435,-386.134775,-386.133831,-386.176868,8
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15712,CCC1CCCC1O,1.3491,77.53,-0.2604,0.0689,0.3293,0.201154,33.463,-350.226139,-350.217142,-350.216198,-350.260141,8
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15729,C#CCC(=O)C1CC1,2.8762,72.22,-0.2475,-0.015,0.2325,0.12814,30.236,-346.576368,-346.567945,-346.567001,-346.610013,8
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15784,OC(CC#N)C1CO1,4.9492,61.38,-0.2868,0.032,0.3188,0.117814,28.706,-399.781122,-399.77295,-399.772006,-399.814523,8
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15806,CCNC(=O)C1CO1,2.5491,66.04,-0.2473,0.0175,0.2649,0.141521,30.12,-401.011428,-401.002799,-401.001855,-401.04582,8
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15808,CCOC(=N)C1CC1,1.3933,74.24,-0.2516,0.0309,0.2825,0.164937,31.702,-365.063855,-365.055052,-365.054108,-365.098086,8
15809,CCOC(=N)C1CN1,1.3011,70.5,-0.2507,0.0188,0.2695,0.154199,30.55,-381.105371,-381.0968,-381.095856,-381.139106,8
15810,CCOC(=N)C1CO1,2.1398,66.6,-0.2637,0.0163,0.28,0.141082,29.878,-400.984661,-400.976131,-400.975187,-401.01842,8
15811,CCOC(=O)C1CC1,1.7106,70.38,-0.2658,0.018,0.2838,0.152947,30.653,-384.97252,-384.963829,-384.962884,-385.00664,8
15812,CCOC(=O)C1CN1,2.3055,66.87,-0.2569,0.003,0.2599,0.141927,29.566,-401.011658,-401.003167,-401.002223,-401.045526,8
15813,CCOC(=O)C1CO1,1.9937,62.31,-0.2681,-0.0052,0.2629,0.128689,29.034,-420.885299,-420.8768,-420.875856,-420.919458,8
15814,CCOC(=O)N1CC1,2.3139,66.7,-0.2553,0.0343,0.2896,0.141257,29.656,-401.011698,-401.003107,-401.002163,-401.045796,8
15815,COCC(=O)C1CC1,3.5323,70.82,-0.2436,-0.0091,0.2345,0.151796,30.91,-384.930404,-384.921522,-384.920578,-384.964704,8
15816,COCC(=O)C1CN1,3.2481,67.31,-0.2572,-0.0241,0.2331,0.140702,29.833,-400.969862,-400.961153,-400.960208,-401.003996,8
15817,COCC(=O)C1CO1,2.7928,61.69,-0.2415,-0.0319,0.2097,0.127793,29.378,-420.845954,-420.837382,-420.836438,-420.879878,8
15818,COCC(=O)N1CC1,2.0328,66.22,-0.2382,-0.0056,0.2326,0.141118,29.75,-400.976707,-400.968066,-400.967122,-401.010664,8
15819,C1CC1C(=O)CCO,1.1914,69.53,-0.2447,-0.0103,0.2344,0.152337,31.444,-384.944341,-384.935407,-384.934463,-384.978763,8
15820,OCCC(=O)C1CN1,1.7463,66.05,-0.2574,-0.0249,0.2325,0.14122,30.356,-400.984032,-400.975267,-400.974323,-401.01837,8
15821,OCCC(=O)C1CO1,1.2842,61.64,-0.2527,-0.0286,0.2241,0.128035,29.888,-420.85882,-420.850115,-420.849171,-420.89312,8
15822,C1CN1C(=O)CCO,1.7821,66.23,-0.2478,0.0059,0.2537,0.140775,30.46,-400.989929,-400.981066,-400.980121,-401.024567,8
15823,CC(CCO)C1CC1,1.3035,78.65,-0.2611,0.0809,0.342,0.199061,35.41,-350.190574,-350.180836,-350.179892,-350.225424,8
15824,CC(CCO)C1CO1,2.8084,71.56,-0.2622,0.0789,0.341,0.175113,33.69,-386.113276,-386.103735,-386.102791,-386.148156,8
15825,CC(CCO)N1CC1,1.2449,75.48,-0.2247,0.0847,0.3094,0.18732,34.445,-366.222953,-366.213366,-366.212422,-366.25816,8
15826,CCCC(C)C1CC1,0.0418,85.88,-0.2703,0.0916,0.3619,0.222462,36.687,-314.270722,-314.260768,-314.259824,-314.305735,8
15827,CCCC(C)C1CO1,1.6917,78.7,-0.261,0.0867,0.3477,0.198885,34.766,-350.19175,-350.182102,-350.181158,-350.226672,8
15828,CCCC(C)N1CC1,0.9836,82.8,-0.2293,0.0895,0.3187,0.21078,35.633,-330.306225,-330.296551,-330.295607,-330.340655,8
15829,CCCC(O)C1CC1,1.4314,78.9,-0.258,0.077,0.335,0.19881,35.552,-350.197235,-350.18744,-350.186496,-350.232266,8
15830,CCCC(O)C1CN1,1.6892,75.33,-0.2451,0.0718,0.3169,0.187774,34.474,-366.237218,-366.227606,-366.226662,-366.272165,8
15831,CCCC(O)C1CO1,1.4846,71.71,-0.2634,0.0852,0.3486,0.175716,33.058,-386.122788,-386.113667,-386.112723,-386.156963,8
15832,CCOC(C)C1CC1,1.0755,79.12,-0.2468,0.0866,0.3334,0.198619,35.009,-350.192401,-350.182736,-350.181791,-350.227372,8
15833,CCOC(C)C1CN1,2.5179,75.37,-0.2353,0.0805,0.3158,0.187653,33.94,-366.234154,-366.224652,-366.223707,-366.26904,8
15834,CCOC(C)C1CO1,1.6337,72.21,-0.2525,0.0878,0.3404,0.174347,33.457,-386.113312,-386.103741,-386.102797,-386.148664,8
15835,COCC(C)C1CC1,1.0032,79.43,-0.2501,0.0922,0.3423,0.198789,34.861,-350.185539,-350.175849,-350.174905,-350.220278,8
15836,COCC(C)C1CO1,1.073,72.11,-0.2547,0.089,0.3437,0.175144,32.958,-386.106639,-386.097286,-386.096341,-386.141142,8
15837,COCC(C)N1CC1,0.8461,76.47,-0.2326,0.0917,0.3243,0.186932,33.864,-366.220871,-366.21138,-366.210435,-366.255356,8
15838,COCC(O)C1CC1,1.7173,72.0,-0.2536,0.0736,0.3272,0.174961,33.86,-386.108353,-386.098714,-386.09777,-386.143407,8
15839,COCC(O)C1CN1,2.6125,68.65,-0.2379,0.0746,0.3125,0.165045,31.98,-402.15469,-402.145734,-402.14479,-402.188623,8
15840,COCC(O)C1CO1,1.138,64.83,-0.2602,0.0799,0.3401,0.152106,31.239,-422.035392,-422.026542,-422.025598,-422.069377,8
15841,OCCC(O)C1CC1,0.2623,71.61,-0.257,0.0748,0.3317,0.175425,34.279,-386.117335,-386.107757,-386.106813,-386.152207,8
15842,OCCC(O)C1CN1,1.5011,68.09,-0.247,0.0698,0.3168,0.164384,33.195,-402.157163,-402.147773,-402.146829,-402.191931,8
15843,OCCC(O)C1CO1,1.498,64.39,-0.2614,0.0799,0.3413,0.152292,31.799,-422.04267,-422.033753,-422.032809,-422.076689,8
15844,CC1CC(=O)C1C#C,2.823,71.37,-0.24,-0.0252,0.2148,0.128001,30.287,-346.581151,-346.572949,-346.572004,-346.613953,8
15845,CC1CC(=O)C1C#N,5.1476,66.17,-0.2674,-0.0454,0.222,0.117742,28.189,-362.687475,-362.67964,-362.678696,-362.720081,8
15846,CC1NC(=O)C1C#C,3.8206,68.26,-0.2442,0.0254,0.2696,0.117416,29.579,-362.653675,-362.645586,-362.644641,-362.686243,8
15847,CC1OC(=N)C1C#C,2.653,68.27,-0.267,0.0184,0.2854,0.117435,29.007,-362.630513,-362.622637,-362.621693,-362.662803,8
15848,CC1OC(=N)C1C#N,4.2611,63.34,-0.2862,-0.0023,0.2838,0.107047,26.982,-378.735739,-378.728212,-378.727268,-378.767856,8
15849,CC1OC(=O)C1C#C,3.9182,63.41,-0.2657,0.0016,0.2673,0.105385,28.003,-382.535382,-382.527639,-382.526695,-382.567609,8
15850,CC1OC(=O)C1C#N,4.4689,58.59,-0.2978,-0.0199,0.2779,0.095079,25.94,-398.639262,-398.631896,-398.630952,-398.671272,8
15851,CN1CC(=O)C1C#C,2.6162,69.42,-0.2389,-0.0303,0.2086,0.116023,29.331,-362.610773,-362.602688,-362.601744,-362.643323,8
15852,CN1CC(=O)C1C#N,5.2092,64.12,-0.2587,-0.0508,0.2079,0.105753,27.289,-378.715561,-378.707826,-378.706882,-378.747942,8
15853,OC1CC(=O)C1C#C,3.6254,64.92,-0.2408,-0.026,0.2148,0.104243,29.118,-382.501292,-382.493325,-382.492381,-382.533826,8
15854,OC1CC(=O)C1C#N,6.4043,59.74,-0.2697,-0.0464,0.2234,0.093936,27.04,-398.607356,-398.599746,-398.598802,-398.639757,8
15855,CC1CC(=N)N1C=O,4.8314,68.51,-0.255,-0.0251,0.23,0.130469,28.389,-379.949738,-379.941847,-379.940903,-379.982198,8
15856,CC1CC(=O)N1C=N,5.4083,69.68,-0.2485,-0.0196,0.2289,0.130303,28.606,-379.948588,-379.940587,-379.939643,-379.981232,8
15857,CC1CC(=O)N1C=O,5.8999,64.37,-0.2564,-0.0371,0.2193,0.117817,27.702,-399.847124,-399.839264,-399.83832,-399.879674,8
15858,CC1NC(=O)C1C=O,3.3213,63.09,-0.2545,-0.0324,0.222,0.117399,28.365,-399.830535,-399.822444,-399.8215,-399.863781,8
15859,CC1OC(=N)C1C=O,1.8529,63.13,-0.2626,-0.0384,0.2242,0.117379,27.859,-399.808503,-399.800647,-399.799702,-399.841165,8
15860,CC1OC(=O)C1C=O,2.7727,58.45,-0.2715,-0.0468,0.2247,0.1054,26.808,-419.712315,-419.704628,-419.703683,-419.744871,8
15861,CC1CC(C)C1C#C,0.6764,80.77,-0.2527,0.0504,0.3031,0.175629,33.722,-311.836459,-311.827589,-311.826645,-311.869372,8
15862,CC1CC(C)C1C#N,3.9882,75.44,-0.2983,0.0323,0.3306,0.165454,31.576,-327.945839,-327.937329,-327.936385,-327.978612,8
15863,CC1CC(O)C1C#C,1.5012,73.33,-0.2523,0.0393,0.2916,0.152357,32.231,-347.764071,-347.755606,-347.754662,-347.796569,8
15864,CC1CC(O)C1C#N,3.619,68.04,-0.2763,0.0223,0.2986,0.142086,30.183,-363.871888,-363.863753,-363.862808,-363.904289,8
15865,CC1CN(C)C1C#N,4.2706,73.13,-0.2368,0.0153,0.2521,0.153448,30.68,-343.977958,-343.969496,-343.968552,-344.010756,8
15866,CC1OC(C)C1C#C,1.1937,73.55,-0.2484,0.0407,0.2891,0.151538,32.105,-347.763598,-347.754903,-347.753959,-347.796892,8
15867,CC1OC(C)C1C#N,3.0166,68.45,-0.2657,0.0195,0.2851,0.14128,30.01,-363.871192,-363.862866,-363.861922,-363.904232,8
15868,CN1CC(N)C1C#N,5.0244,69.81,-0.2374,0.0169,0.2544,0.142554,30.285,-360.020269,-360.011922,-360.010978,-360.053011,8
15869,CN1CC(O)C1C#C,1.5295,71.54,-0.2273,0.0302,0.2575,0.140189,31.435,-363.794624,-363.786102,-363.785158,-363.827457,8
15870,CN1CC(O)C1C#N,4.4873,66.18,-0.2469,0.0093,0.2562,0.129961,29.333,-379.901045,-379.892904,-379.89196,-379.93369,8
15871,OC1CC(O)C1C#C,0.9677,65.89,-0.2551,0.0291,0.2842,0.128883,30.889,-383.689961,-383.681831,-383.680887,-383.722211,8
15872,OC1CC(O)C1C#N,2.5346,60.68,-0.2755,0.0127,0.2882,0.118638,28.829,-399.796252,-399.78847,-399.787525,-399.828357,8
15873,CC1CC(C)C1C=O,2.9884,75.53,-0.241,-0.0207,0.2203,0.175821,32.527,-349.010252,-349.001415,-349.000471,-349.04376,8
15874,CC1CC(C)N1C=O,3.993,73.65,-0.2384,0.0244,0.2628,0.164786,31.426,-365.088076,-365.07936,-365.078416,-365.121578,8
15875,CC1CC(O)C1C=O,4.2173,68.34,-0.239,-0.0165,0.2224,0.15195,31.479,-384.935387,-384.926672,-384.925727,-384.968933,8
15876,CC1CN(C)C1C=O,2.7544,72.9,-0.2244,-0.0283,0.1961,0.163503,31.685,-365.048217,-365.039319,-365.038375,-365.082101,8
15877,CC1OC(C)C1C=O,1.4186,68.54,-0.2433,-0.0325,0.2108,0.151717,30.957,-384.936725,-384.928038,-384.927094,-384.970669,8
15878,CN1CC(O)C1C=O,3.5004,65.98,-0.2354,-0.0336,0.2018,0.140363,30.188,-400.971189,-400.962773,-400.961829,-401.00435,8
15879,OC1CC(O)C1C=O,5.4813,61.35,-0.2374,-0.0116,0.2258,0.128391,30.253,-420.859056,-420.850624,-420.84968,-420.89223,8
15880,CC1CC(=O)C1CO,3.4402,67.89,-0.2476,-0.0286,0.219,0.152819,30.93,-384.947539,-384.939157,-384.938213,-384.980561,8
15881,CC1NC(=O)C1CO,4.5353,64.89,-0.2553,0.026,0.2813,0.142212,30.252,-401.020645,-401.012345,-401.011401,-401.053476,8
15882,CC1OC(=N)C1CO,3.0933,65.51,-0.2618,0.0189,0.2807,0.142287,29.678,-401.000133,-400.992065,-400.991121,-401.032671,8
15883,CC1OC(=O)C1CO,3.7586,60.44,-0.2761,0.0021,0.2781,0.130071,28.864,-420.902774,-420.894738,-420.893793,-420.935452,8
15884,CCC1C(C)CC1=O,2.7292,75.26,-0.235,-0.0157,0.2193,0.175478,32.836,-349.025071,-349.016124,-349.015179,-349.058762,8
15885,CCC1C(C)NC1=O,3.667,72.28,-0.241,0.0384,0.2794,0.165038,32.098,-365.098119,-365.089301,-365.088357,-365.13156,8
15886,CCC1C(C)OC1=N,2.6842,72.72,-0.2584,0.0304,0.2888,0.165112,31.549,-365.076919,-365.068314,-365.06737,-365.110078,8
15887,CCC1C(C)OC1=O,4.1021,67.65,-0.2663,0.0131,0.2794,0.153096,30.531,-384.981623,-384.973157,-384.972213,-385.014736,8
15888,CCC1C(O)CC1=O,3.2724,68.61,-0.2375,-0.0177,0.2199,0.151896,31.616,-384.948802,-384.940115,-384.939171,-384.982263,8
15889,CCC1N(C)CC1=O,2.6139,72.5,-0.2198,-0.0209,0.1989,0.163694,31.919,-365.053962,-365.045165,-365.044221,-365.087305,8
15890,CCN1C(C)CC1=O,3.7565,73.58,-0.2385,0.0381,0.2766,0.164886,31.653,-365.09866,-365.089871,-365.088926,-365.132412,8
15891,CN1CC(=O)C1CO,3.9349,65.77,-0.2451,-0.0281,0.2169,0.140777,29.936,-400.983357,-400.975098,-400.974154,-401.016185,8
15892,CNC1C(C)OC1=N,2.9064,69.88,-0.2299,0.0258,0.2557,0.153791,30.793,-381.110633,-381.102146,-381.101202,-381.143656,8
15893,CNC1C(C)OC1=O,4.4454,64.77,-0.2362,0.0088,0.245,0.141701,29.818,-401.014822,-401.006443,-401.005499,-401.047863,8
15894,COC1C(C)CC1=O,2.1754,68.81,-0.2257,-0.0244,0.2013,0.151583,31.219,-384.937529,-384.928784,-384.927839,-384.97102,8
15895,COC1C(C)NC1=O,2.8118,65.86,-0.2308,0.026,0.2567,0.140995,30.505,-401.010242,-401.001596,-401.000652,-401.043614,8
15896,COC1C(C)OC1=N,1.8103,66.34,-0.2534,0.0171,0.2705,0.141031,29.973,-400.989054,-400.980619,-400.979675,-401.022167,8
15897,COC1C(C)OC1=O,3.4219,61.29,-0.2522,-0.0003,0.2518,0.128965,28.99,-420.892297,-420.883982,-420.883038,-420.925411,8
15898,COC1C(O)CC1=O,1.2468,61.58,-0.2364,-0.0395,0.1969,0.128125,29.898,-420.860586,-420.85216,-420.851216,-420.894003,8
15899,OCC1C(O)CC1=O,4.3156,61.26,-0.2492,-0.0299,0.2193,0.129025,29.841,-420.87109,-420.8629,-420.861956,-420.904006,8
15900,CC1CC(C)C1CO,1.2398,78.1,-0.2596,0.0745,0.3341,0.199433,35.096,-350.19569,-350.186305,-350.18536,-350.229271,8
15901,CC1CC(O)C1CO,2.6988,70.1,-0.2533,0.0579,0.3112,0.176935,33.056,-386.125854,-386.117156,-386.116212,-386.158679,8
15902,CC1OC(C)C1CO,2.104,71.01,-0.2382,0.0683,0.3066,0.175585,33.426,-386.124387,-386.115174,-386.11423,-386.158438,8
15903,CCC1C(C)CC1C,0.1033,84.59,-0.2724,0.0749,0.3473,0.22287,36.343,-314.272502,-314.262871,-314.261927,-314.306308,8
15904,CCC1C(C)CC1O,1.4598,78.2,-0.2525,0.0722,0.3247,0.199555,35.086,-350.200614,-350.191296,-350.190352,-350.234075,8
15905,CCC1C(C)OC1C,1.6127,78.02,-0.2372,0.0805,0.3177,0.198967,34.723,-350.203087,-350.193643,-350.192699,-350.237542,8
15906,CCC1C(O)CC1O,2.4605,70.97,-0.246,0.0597,0.3058,0.176556,33.108,-386.12797,-386.119246,-386.118302,-386.161025,8
15907,CN1CC(O)C1CO,1.8601,68.02,-0.2264,0.0676,0.294,0.16494,32.237,-402.160095,-402.151297,-402.150353,-402.193777,8
15908,COC1C(C)CC1C,1.03,78.87,-0.2399,0.077,0.3169,0.198982,34.695,-350.192473,-350.183044,-350.1821,-350.226308,8
15909,COC1C(C)CC1O,1.2762,71.3,-0.2392,0.0692,0.3084,0.176022,33.047,-386.120331,-386.111385,-386.11044,-386.153716,8
15910,COC1C(C)OC1C,2.1973,71.63,-0.2427,0.0757,0.3185,0.174966,33.079,-386.120797,-386.111542,-386.110597,-386.154893,8
15911,COC1C(O)CC1O,1.7332,63.77,-0.247,0.0563,0.3034,0.15282,31.59,-422.046207,-422.037693,-422.036748,-422.07913,8
15912,OCC1C(O)CC1O,4.4626,63.59,-0.2435,0.0572,0.3007,0.153082,32.185,-422.050601,-422.041966,-422.041021,-422.083456,8
15913,C#CC12CCC1CC2,0.7567,78.09,-0.2426,0.0418,0.2843,0.153751,29.396,-310.612958,-310.605308,-310.604364,-310.646507,8
15914,C#CC12CCC1CO2,1.8972,71.04,-0.2457,0.0194,0.2651,0.12992,27.671,-346.533561,-346.526338,-346.525394,-346.565038,8
15915,C#CC12CCC1OC2,1.3202,70.9,-0.2476,0.0293,0.2769,0.130068,27.636,-346.534445,-346.527215,-346.526271,-346.565952,8
15916,C#CC12CNC1CN2,1.3358,71.13,-0.225,0.0273,0.2523,0.131141,28.038,-342.689102,-342.681834,-342.68089,-342.720553,8
15917,C#CC12CNC1CO2,2.4445,67.65,-0.2312,0.0145,0.2457,0.118631,26.999,-362.570363,-362.563312,-362.562368,-362.601523,8
15918,C#CC12COC1CN2,0.669,67.49,-0.2306,0.0187,0.2493,0.118622,26.938,-362.571521,-362.564462,-362.563518,-362.602727,8
15919,C#CC12COC1CO2,1.2451,63.95,-0.2514,0.0057,0.2571,0.106108,25.914,-382.452016,-382.445147,-382.444203,-382.483039,8
15920,N#CC12CCC1CC2,4.254,72.34,-0.2831,0.021,0.3041,0.143793,27.133,-326.721559,-326.714341,-326.713397,-326.75407,8
15921,N#CC12CCC1CN2,4.9084,68.87,-0.2423,0.0104,0.2527,0.132418,26.484,-342.759053,-342.752082,-342.751138,-342.790339,8
15922,N#CC12CCC1CO2,4.5863,65.39,-0.2716,-0.0026,0.269,0.119699,25.587,-362.639043,-362.632178,-362.631233,-362.670332,8
15923,N#CC12CCC1NC2,3.3321,69.18,-0.2412,0.0158,0.257,0.13252,26.495,-342.759757,-342.752783,-342.751839,-342.791014,8
15924,N#CC12CCC1OC2,3.1355,65.39,-0.2678,0.0069,0.2747,0.119938,25.461,-362.641034,-362.634183,-362.633239,-362.67235,8
15925,N#CC12CCN1CC2,4.708,68.54,-0.2364,0.0035,0.2399,0.131986,26.263,-342.751845,-342.74481,-342.743866,-342.783757,8
15926,N#CC12CNC1CN2,3.9527,65.58,-0.2446,0.0054,0.2499,0.120977,25.919,-358.796107,-358.789221,-358.788277,-358.827306,8
15927,N#CC12CNC1CO2,3.9289,62.15,-0.2514,-0.0084,0.2431,0.108361,24.934,-378.675049,-378.668358,-378.667414,-378.706013,8
15928,N#CC12COC1CN2,3.626,62.01,-0.2512,-0.0041,0.2471,0.10839,24.863,-378.677121,-378.670423,-378.669479,-378.708132,8
15929,N#CC12COC1CO2,2.9406,58.52,-0.2758,-0.0181,0.2578,0.09578,23.89,-398.555204,-398.548683,-398.547739,-398.586047,8
15930,O=CC12CCC1CC2,2.8091,72.29,-0.2438,-0.0243,0.2195,0.153998,28.025,-347.791486,-347.783992,-347.783048,-347.823941,8
15931,O=CC12CCC1CO2,2.7213,64.95,-0.2453,-0.0392,0.2062,0.129982,26.497,-383.712962,-383.705765,-383.704821,-383.744739,8
15932,O=CC12CCC1OC2,2.9182,65.2,-0.2531,-0.037,0.2161,0.130218,26.33,-383.711391,-383.704225,-383.703281,-383.743217,8
15933,O=CC12CCN1CC2,2.9244,68.01,-0.2241,-0.032,0.1921,0.142323,27.138,-363.823545,-363.816211,-363.815266,-363.855742,8
15934,O=CC12CNC1CN2,1.9067,65.54,-0.2298,-0.0342,0.1956,0.131528,26.668,-379.870533,-379.8634,-379.862456,-379.902101,8
15935,O=CC12CNC1CO2,2.0881,62.0,-0.2367,-0.0444,0.1923,0.118749,25.799,-399.750123,-399.743124,-399.74218,-399.781545,8
15936,O=CC12COC1CN2,2.6047,61.66,-0.2379,-0.0419,0.196,0.118907,25.649,-399.751379,-399.744403,-399.743458,-399.782845,8
15937,O=CC12COC1CO2,1.9482,58.07,-0.2584,-0.0524,0.2061,0.106152,24.784,-419.630286,-419.623433,-419.622489,-419.661647,8
15938,CCC12CCC1CC2,0.1446,81.17,-0.2559,0.0794,0.3352,0.201082,31.861,-313.053618,-313.045326,-313.044382,-313.08694,8
15939,CCC12CCC1CO2,1.5729,74.29,-0.2363,0.0727,0.309,0.177231,30.303,-348.98082,-348.972847,-348.971902,-349.013186,8
15940,CCC12CCC1OC2,1.8797,74.02,-0.2378,0.0663,0.3041,0.177347,30.165,-348.976453,-348.968498,-348.967553,-349.008822,8
15941,CCC12COC1CO2,1.499,67.2,-0.2438,0.0556,0.2994,0.153426,28.593,-384.900451,-384.892777,-384.891832,-384.932545,8
15942,COC12CCC1CC2,0.9448,74.4,-0.2365,0.0835,0.32,0.176996,30.421,-348.970921,-348.962817,-348.961872,-349.004388,8
15943,COC12CCC1OC2,2.1326,67.33,-0.2398,0.061,0.3008,0.153219,28.738,-384.891382,-384.883611,-384.882667,-384.923674,8
15944,OCC12CCC1CC2,1.3844,74.31,-0.2592,0.0696,0.3289,0.177548,30.593,-348.973882,-348.965754,-348.96481,-349.007217,8
15945,OCC12CCC1CO2,2.4422,67.01,-0.2439,0.0605,0.3045,0.154274,28.613,-384.902202,-384.894619,-384.893675,-384.934355,8
15946,OCC12CCC1OC2,2.4986,67.27,-0.2388,0.0588,0.2976,0.153853,28.871,-384.89636,-384.888579,-384.887634,-384.928803,8
15947,OCC12CNC1CO2,2.5069,63.66,-0.2267,0.057,0.2837,0.143006,27.936,-400.938844,-400.931435,-400.930491,-400.970696,8
15948,OCC12COC1CN2,1.1326,63.58,-0.2339,0.0498,0.2837,0.143324,27.585,-400.939407,-400.932069,-400.931125,-400.971308,8
15949,OCC12COC1CO2,1.6167,60.04,-0.253,0.0448,0.2979,0.130474,26.918,-420.820896,-420.813632,-420.812688,-420.852682,8
15950,C#CC1CCC11CC1,0.659,78.08,-0.253,0.0462,0.2992,0.153112,30.38,-310.611034,-310.603193,-310.602249,-310.643084,8
15951,C#CC1CCC11CN1,1.0726,74.52,-0.2409,0.038,0.2789,0.141997,29.424,-326.6538,-326.646149,-326.645205,-326.685659,8
15952,C#CC1CCC11CO1,1.7061,70.71,-0.2506,0.041,0.2915,0.129201,28.702,-346.536988,-346.529433,-346.528489,-346.568824,8
15953,C#CC1COC11CC1,1.1651,70.51,-0.2331,0.0365,0.2696,0.128926,28.859,-346.530328,-346.522683,-346.521738,-346.562405,8
15954,C#CC1NCC11CO1,0.6767,67.24,-0.2423,0.0266,0.2689,0.117852,27.885,-362.571157,-362.563735,-362.562791,-362.602881,8
15955,C#CC1OCC11CC1,1.9337,70.61,-0.2522,0.0177,0.2699,0.129114,28.616,-346.526687,-346.51905,-346.518106,-346.558825,8
15956,C#CC1OCC11CN1,1.8297,67.18,-0.2538,0.01,0.2639,0.117927,27.687,-362.567958,-362.560502,-362.559558,-362.599919,8
15957,C#CC1OCC11CO1,1.7589,63.46,-0.2596,0.0096,0.2691,0.105091,26.98,-382.450226,-382.442866,-382.441922,-382.482132,8
15958,N#CC1CCC11CC1,4.0515,72.68,-0.2852,0.0254,0.3107,0.143014,28.19,-326.719604,-326.712138,-326.711194,-326.751521,8
15959,N#CC1CCC11CN1,2.7647,69.28,-0.259,0.0168,0.2758,0.131771,27.296,-342.761607,-342.754316,-342.753372,-342.793339,8
15960,N#CC1CCC11CO1,3.6939,65.52,-0.2786,0.0193,0.2979,0.118988,26.566,-362.644555,-362.637363,-362.636419,-362.676259,8
15961,N#CC1CNC11CC1,4.5701,69.01,-0.23,0.0234,0.2535,0.131307,27.64,-342.7558,-342.748292,-342.747347,-342.788842,8
15962,N#CC1COC11CC1,2.8294,65.43,-0.2505,0.0143,0.2647,0.118719,26.723,-362.636997,-362.629721,-362.628777,-362.66892,8
15963,N#CC1NCC11CC1,4.6592,69.12,-0.2487,0.012,0.2607,0.131609,27.461,-342.753921,-342.746581,-342.745637,-342.785657,8
15964,N#CC1NCC11CN1,3.3097,65.75,-0.2568,0.0038,0.2606,0.120314,26.584,-358.795202,-358.788022,-358.787078,-358.82682,8
15965,N#CC1NCC11CO1,3.7364,62.03,-0.2628,0.0048,0.2676,0.107537,25.854,-378.67762,-378.670543,-378.669598,-378.709194,8
15966,N#CC1OCC11CC1,4.376,65.29,-0.2762,-0.0042,0.272,0.118861,26.565,-362.63232,-362.625048,-362.624103,-362.664223,8
15967,N#CC1OCC11CN1,2.9564,62.0,-0.2729,-0.0123,0.2607,0.107591,25.669,-378.672747,-378.665643,-378.664699,-378.704513,8
15968,N#CC1OCC11CO1,3.2002,58.32,-0.2882,-0.0135,0.2747,0.094745,24.967,-398.554556,-398.547544,-398.5466,-398.586283,8
15969,O=CC1CCC11CC1,2.8697,72.69,-0.2443,-0.0238,0.2205,0.153039,29.181,-347.787591,-347.77967,-347.778726,-347.820874,8
15970,O=CC1CCC11CN1,2.0239,69.63,-0.2442,-0.0301,0.2142,0.141841,28.257,-363.830578,-363.82285,-363.821906,-363.863514,8
15971,O=CC1CCC11CO1,1.1688,65.58,-0.2521,-0.0287,0.2234,0.129124,27.434,-383.714421,-383.706854,-383.70591,-383.746961,8
15972,O=CC1COC11CC1,1.3119,65.51,-0.2395,-0.033,0.2065,0.128952,27.658,-383.707462,-383.699802,-383.698858,-383.740319,8
15973,O=CC1NCC11CN1,1.8693,65.79,-0.2374,-0.0313,0.2061,0.130505,27.549,-379.869087,-379.861489,-379.860545,-379.90159,8
15974,O=CC1NCC11CO1,2.8493,61.99,-0.243,-0.032,0.211,0.117589,26.858,-399.750645,-399.74309,-399.742146,-399.783654,8
15975,O=CC1OCC11CC1,2.473,64.91,-0.2437,-0.0336,0.2101,0.128898,27.586,-383.706366,-383.698665,-383.697721,-383.739187,8
15976,O=CC1OCC11CN1,1.0784,61.83,-0.2476,-0.0403,0.2073,0.117729,26.661,-399.748037,-399.740541,-399.739597,-399.780503,8
15977,O=CC1OCC11CO1,2.4856,58.61,-0.2534,-0.0362,0.2172,0.105003,25.742,-419.626357,-419.619045,-419.618101,-419.658635,8
15978,C1CC12CCN2C=O,4.2301,71.07,-0.2271,0.0254,0.2524,0.142148,28.164,-363.855644,-363.847907,-363.846963,-363.88847,8
15979,CN=C1NCC11CO1,3.5752,69.26,-0.2292,0.0117,0.2409,0.129778,28.532,-379.877846,-379.869888,-379.868944,-379.910401,8
15980,CN=C1C2(CC2)CO1,2.1537,72.62,-0.2416,0.0298,0.2714,0.141802,28.792,-363.842125,-363.834092,-363.833148,-363.874985,8
15981,CN=C1OCC11CN1,1.0029,69.1,-0.2471,0.0158,0.2629,0.130761,27.793,-379.88314,-379.875326,-379.874382,-379.915681,8
15982,CN=C1OCC11CO1,2.2554,65.45,-0.2564,0.0048,0.2612,0.117723,27.136,-399.760168,-399.752435,-399.751491,-399.79273,8
15983,CCC1CCC11CC1,0.1384,82.42,-0.2597,0.09,0.3496,0.200251,33.003,-313.052685,-313.044058,-313.043113,-313.085816,8
15984,CCC1CCC11CO1,1.7961,75.0,-0.2542,0.0755,0.3297,0.176527,31.259,-348.979707,-348.971398,-348.970454,-349.012524,8
15985,CCC1COC11CC1,1.768,75.07,-0.223,0.0785,0.3015,0.176167,31.48,-348.974418,-348.965963,-348.965019,-349.007731,8
15986,CCC1OCC11CC1,1.6506,75.38,-0.2388,0.0763,0.3151,0.176494,31.27,-348.975551,-348.967166,-348.966222,-349.008537,8
15987,CCC1OCC11CN1,1.9354,71.78,-0.2427,0.0648,0.3075,0.165293,30.35,-365.017068,-365.008851,-365.007907,-365.049927,8
15988,CCC1OCC11CO1,1.7318,68.11,-0.2518,0.0721,0.3239,0.152536,29.62,-384.899776,-384.89166,-384.890716,-384.932579,8
15989,COC1CCC11CC1,1.0322,76.21,-0.2426,0.0841,0.3267,0.176459,31.306,-348.969789,-348.961409,-348.960465,-349.002742,8
15990,COC1CCC11CN1,2.0671,72.5,-0.2399,0.0751,0.315,0.165382,30.351,-365.01235,-365.004154,-365.00321,-365.045126,8
15991,COC1CCC11CO1,2.1493,68.73,-0.2536,0.067,0.3206,0.152539,29.657,-384.895259,-384.887153,-384.886209,-384.928021,8
15992,COC1COC11CC1,2.0897,68.91,-0.2279,0.0717,0.2996,0.15221,29.843,-384.88853,-384.88032,-384.879375,-384.921584,8
15993,OCC1CCC11CC1,1.2465,75.19,-0.2602,0.0763,0.3365,0.176779,31.735,-348.972548,-348.964099,-348.963155,-349.005738,8
15994,OCC1CCC11CN1,2.9656,71.53,-0.2314,0.0622,0.2936,0.166109,30.604,-365.018077,-365.009974,-365.00903,-365.050549,8
15995,OCC1CCC11CO1,2.2902,67.97,-0.2591,0.0714,0.3305,0.152975,30.013,-384.89941,-384.891285,-384.890341,-384.932191,8
15996,OCC1COC11CC1,2.1598,67.98,-0.2247,0.0676,0.2923,0.152847,30.152,-384.894491,-384.886284,-384.885339,-384.927555,8
15997,OCC1OCC11CC1,2.6719,67.82,-0.2444,0.0585,0.3029,0.153676,29.521,-384.897166,-384.889251,-384.888307,-384.929701,8
15998,OCC1OCC11CN1,1.7027,64.33,-0.2471,0.0496,0.2967,0.142374,28.649,-400.938439,-400.930664,-400.92972,-400.970918,8
15999,OCC1OCC11CO1,2.34,60.68,-0.2564,0.0532,0.3095,0.129531,27.962,-420.820642,-420.812944,-420.812,-420.853119,8
16000,C1CC12CC=CCO2,1.1164,72.76,-0.2406,0.0255,0.266,0.15498,27.866,-347.795632,-347.78868,-347.787735,-347.826463,8
16001,C1CC2(CC2)CC=C1,0.1188,79.71,-0.2354,0.0335,0.2689,0.179409,29.187,-311.87799,-311.870814,-311.869869,-311.909019,8
16002,C1CC12CCN=CO2,2.1632,68.9,-0.2394,0.0286,0.268,0.14409,26.655,-363.864273,-363.857496,-363.856552,-363.895098,8
16003,C1CC12CN=COC2,2.1795,68.36,-0.2442,0.029,0.2732,0.144555,26.433,-363.861364,-363.854555,-363.853611,-363.892251,8
16004,C1NC11COC=NC1,2.1685,64.89,-0.2465,0.0246,0.2711,0.133321,25.493,-379.901813,-379.895147,-379.894202,-379.932665,8
16005,C1OC11CCC=CC1,1.7078,72.63,-0.2403,0.0281,0.2685,0.155345,27.603,-347.803944,-347.796976,-347.796032,-347.834923,8
16006,C1OC11COC=NC1,2.9163,61.4,-0.2509,0.022,0.2729,0.120329,24.884,-399.783398,-399.77678,-399.775836,-399.814282,8
16007,C1CC=CC2(C1)CC2,0.2812,81.72,-0.2204,0.0312,0.2516,0.179647,29.194,-311.880425,-311.873259,-311.872314,-311.911477,8
16008,C1CC12CCOC=N2,2.0102,69.99,-0.2316,0.0262,0.2578,0.144458,26.548,-363.866325,-363.859583,-363.858639,-363.897117,8
16009,C1CC12COCC=C2,1.1812,74.9,-0.2296,0.0224,0.252,0.155489,27.669,-347.794825,-347.787866,-347.786922,-347.825748,8
16010,C1COC2(CC2)C=C1,1.0046,75.24,-0.2212,0.023,0.2442,0.155232,27.879,-347.798445,-347.791503,-347.790559,-347.82931,8
16011,C1NC11CCCC=C1,1.3334,78.67,-0.2222,0.0174,0.2396,0.168518,28.224,-327.923637,-327.916638,-327.915694,-327.954591,8
16012,C1NC11COCC=C1,2.5124,71.86,-0.228,0.0086,0.2365,0.144308,26.708,-363.836662,-363.829875,-363.828931,-363.867465,8
16013,C1OC11CCCC=C1,1.9146,74.32,-0.2406,0.0109,0.2515,0.155565,27.584,-347.805699,-347.79876,-347.797816,-347.836675,8
16014,C1OC11COCC=C1,2.618,67.47,-0.2438,0.0016,0.2454,0.131357,26.054,-383.718044,-383.711323,-383.710379,-383.74885,8
16015,C1CCC2(CC1)CC2,0.1784,81.45,-0.2589,0.0841,0.3429,0.203403,30.622,-313.087163,-313.079733,-313.078789,-313.118348,8
16016,C1CCOC2(C1)CC2,1.2468,74.71,-0.2381,0.0873,0.3254,0.179229,29.224,-349.006384,-348.999211,-348.998267,-349.037344,8
16017,C1CC2(CC2)COC1,1.2883,74.75,-0.2432,0.085,0.3282,0.179542,28.981,-349.003359,-348.996181,-348.995237,-349.034393,8
16018,C1CC12CCOCC2,1.1978,74.6,-0.2386,0.0869,0.3255,0.17958,28.975,-349.003769,-348.996622,-348.995678,-349.034751,8
16019,C1CC12CCOCO2,1.7535,67.39,-0.2506,0.0887,0.3393,0.155614,27.43,-384.928682,-384.921824,-384.92088,-384.959436,8
16020,C1CC12COCCO2,0.1857,68.05,-0.2353,0.0915,0.3268,0.155254,27.639,-384.920408,-384.913462,-384.912517,-384.951248,8
16021,C1CC12COCOC2,1.7949,67.53,-0.259,0.0849,0.3439,0.155974,27.158,-384.924997,-384.918127,-384.917183,-384.955839,8
16022,C1NC11CCCOC1,1.4714,71.27,-0.2408,0.0784,0.3192,0.16835,28.034,-365.044987,-365.037961,-365.037017,-365.075966,8
16023,C1C2(N1)COCOC2,2.6577,64.05,-0.2454,0.0737,0.3191,0.144642,26.267,-400.964944,-400.958212,-400.957268,-400.995731,8
16024,C1CCC2(CC1)CO2,1.696,74.29,-0.2555,0.0819,0.3373,0.179397,29.013,-349.01336,-349.006141,-349.005197,-349.044516,8
16025,C1OC11CCCOC1,2.5377,67.6,-0.2443,0.0809,0.3253,0.155417,27.41,-384.927212,-384.920237,-384.919293,-384.958206,8
16026,C1COCCC12CO2,1.5372,67.44,-0.2471,0.0839,0.331,0.15555,27.386,-384.929509,-384.922569,-384.921624,-384.960458,8
16027,C1C2(COCO1)CO2,3.1513,60.38,-0.2534,0.078,0.3314,0.13173,25.625,-420.846615,-420.839945,-420.839001,-420.87739,8
16028,CC1C2CCC12C#C,0.8925,80.07,-0.2268,0.0405,0.2673,0.153228,30.797,-310.61306,-310.605149,-310.604205,-310.644804,8
16029,CC1C2CCC12C#N,4.4661,74.04,-0.2652,0.0197,0.2849,0.143228,28.493,-326.721329,-326.713825,-326.712881,-326.752883,8
16030,CC1C2CNC12C#N,3.8777,70.8,-0.2358,0.0058,0.2416,0.131534,27.941,-342.752455,-342.744998,-342.744053,-342.784038,8
16031,CC1C2COC12C#C,1.8464,72.99,-0.2292,0.0163,0.2455,0.128963,29.178,-346.526695,-346.519022,-346.518077,-346.558329,8
16032,CC1C2COC12C#N,4.6893,67.06,-0.2596,-0.0068,0.2528,0.118761,27.029,-362.631269,-362.623964,-362.62302,-362.662741,8
16033,CC1C2NCC12C#N,3.5977,70.75,-0.2371,0.0154,0.2525,0.131668,27.917,-342.754545,-342.747094,-342.746149,-342.786119,8
16034,CC1C2OCC12C#C,1.0038,72.54,-0.233,0.0311,0.2641,0.129013,29.226,-346.527697,-346.52,-346.519055,-346.559369,8
16035,CC1C2OCC12C#N,3.1427,66.83,-0.2635,0.0084,0.2719,0.118915,26.977,-362.634196,-362.626891,-362.625947,-362.665688,8
16036,CC1N2CCC12C#C,1.7915,76.28,-0.227,0.0204,0.2475,0.141448,29.938,-326.648969,-326.641203,-326.640259,-326.680598,8
16037,CC1N2CCC12C#N,4.7839,70.3,-0.2541,-0.0012,0.2529,0.13128,27.757,-342.754762,-342.747378,-342.746434,-342.78621,8
16038,CN1C2CCC12C#C,1.4771,76.67,-0.2393,0.0319,0.2712,0.141193,29.889,-326.644238,-326.636492,-326.635548,-326.675851,8
16039,CN1C2CCC12C#N,4.8978,70.71,-0.2626,0.0102,0.2727,0.131096,27.699,-342.750929,-342.743565,-342.742621,-342.782357,8
16040,NC1C2CNC12C#N,3.0219,67.74,-0.229,0.0038,0.2328,0.120896,27.349,-358.796942,-358.789697,-358.788752,-358.828257,8
16041,NC1C2COC12C#N,3.6838,63.99,-0.2402,-0.0098,0.2304,0.108028,26.513,-378.674517,-378.667371,-378.666427,-378.705803,8
16042,NC1C2NCC12C#N,3.6062,67.51,-0.239,0.0142,0.2531,0.12108,27.289,-358.799952,-358.79279,-358.791846,-358.831148,8
16043,NC1C2OCC12C#N,3.8999,63.35,-0.2428,0.009,0.2518,0.107867,26.669,-378.676335,-378.669031,-378.668087,-378.707942,8
16044,OC1C2CCC12C#C,1.8572,72.65,-0.2319,0.0356,0.2675,0.129568,29.56,-346.537451,-346.529789,-346.528845,-346.568962,8
16045,OC1C2CCC12C#N,4.976,66.77,-0.2693,0.0146,0.2839,0.119524,27.278,-362.64494,-362.637688,-362.636744,-362.676249,8
16046,OC1C2CNC12C#N,3.6511,63.27,-0.25,-0.0043,0.2457,0.108398,26.094,-378.677276,-378.670395,-378.669451,-378.708283,8
16047,OC1C2COC12C#C,1.6502,65.28,-0.2372,0.0049,0.2422,0.105736,27.546,-382.450103,-382.442916,-382.441972,-382.481245,8
16048,OC1C2COC12C#N,3.8397,59.55,-0.2659,-0.0188,0.2471,0.09541,25.473,-398.553334,-398.546489,-398.545545,-398.584331,8
16049,OC1C2NCC12C#N,4.4787,63.28,-0.2552,0.0091,0.2643,0.108567,26.059,-378.679479,-378.672606,-378.671662,-378.710481,8
16050,OC1C2OCC12C#C,1.0595,64.98,-0.2382,0.0239,0.262,0.105778,27.6,-382.450879,-382.443667,-382.442723,-382.482062,8
16051,OC1C2OCC12C#N,3.1928,59.46,-0.2685,0.001,0.2694,0.095612,25.39,-398.556391,-398.549559,-398.548615,-398.5874,8
16052,CC1C2CCC12C=O,3.3052,74.28,-0.2413,-0.0158,0.2255,0.153589,29.337,-347.795107,-347.787319,-347.786375,-347.827068,8
16053,CC1C2COC12C=O,4.327,67.39,-0.2444,-0.0271,0.2173,0.129191,27.837,-383.706183,-383.698597,-383.697653,-383.738077,8
16054,CC1C2OCC12C=O,2.7401,66.98,-0.2476,-0.0264,0.2213,0.12926,27.864,-383.708554,-383.700925,-383.699981,-383.740517,8
16055,CC1N2CCC12C=O,3.1065,70.19,-0.2403,-0.0307,0.2095,0.141702,28.626,-363.829868,-363.822179,-363.821235,-363.86177,8
16056,CN1C2CCC12C=O,3.1883,70.64,-0.2442,-0.0259,0.2183,0.141544,28.567,-363.827192,-363.819538,-363.818593,-363.859014,8
16057,OC1C2CCC12C=O,4.1137,66.87,-0.2447,-0.0221,0.2227,0.129892,28.137,-383.718147,-383.710591,-383.709647,-383.749901,8
16058,OC1C2COC12C=O,3.2681,59.69,-0.2485,-0.0356,0.2129,0.105894,26.249,-419.628533,-419.621408,-419.620464,-419.659975,8
16059,OC1C2OCC12C=O,2.2268,59.46,-0.2507,-0.0327,0.218,0.105969,26.314,-419.630489,-419.623303,-419.622359,-419.662014,8
16060,CC1C2CCC12CO,1.2875,74.94,-0.2417,0.0727,0.3144,0.177165,31.936,-348.972621,-348.964192,-348.963248,-349.005288,8
16061,CC1C2COC12CO,1.19,67.66,-0.2334,0.0679,0.3013,0.153015,30.42,-384.890982,-384.882782,-384.881838,-384.923588,8
16062,CC1C2OCC12CO,1.6161,67.62,-0.2356,0.0642,0.2998,0.153146,30.282,-384.888667,-384.880477,-384.879533,-384.921322,8
16063,CC1N2CCC12CO,1.9765,70.97,-0.2304,0.0805,0.311,0.165767,30.857,-365.015807,-365.007667,-365.006723,-365.048182,8
16064,CCC12CCC1C2C,0.2218,82.15,-0.2392,0.0852,0.3244,0.200456,33.265,-313.052425,-313.043766,-313.042822,-313.085219,8
16065,CCC12CCC1C2O,1.2772,75.0,-0.2386,0.0777,0.3163,0.176841,32.049,-348.97791,-348.96948,-348.968535,-349.010559,8
16066,CCC12COC1C2C,1.8099,74.7,-0.228,0.0738,0.3018,0.176291,31.716,-348.967883,-348.959392,-348.958448,-349.000784,8
16067,CCC12COC1C2O,1.8434,67.16,-0.2331,0.0573,0.2904,0.153044,30.154,-384.891769,-384.883723,-384.882779,-384.924235,8
16068,CCC12OCC1C2C,1.4681,75.08,-0.2277,0.0765,0.3042,0.176264,31.805,-348.972533,-348.964029,-348.963084,-349.005353,8
16069,CCC12OCC1C2O,1.7682,67.47,-0.2322,0.0616,0.2938,0.153114,30.183,-384.896609,-384.888588,-384.887644,-384.928923,8
16070,CN1C2CCC12CO,2.6958,71.8,-0.2443,0.0845,0.3289,0.165621,30.586,-365.012696,-365.00468,-365.003736,-365.044774,8
16071,CNC12COC1C2O,1.9525,63.69,-0.2118,0.0527,0.2645,0.141277,29.944,-400.92552,-400.917357,-400.916412,-400.958876,8
16072,COC12CCC1C2C,0.9689,75.16,-0.2357,0.0884,0.3241,0.176426,31.758,-348.965986,-348.957538,-348.956593,-348.998667,8
16073,COC12CCC1C2O,0.8877,68.08,-0.2392,0.0745,0.3136,0.152863,30.498,-384.891151,-384.882976,-384.882032,-384.923559,8
16074,COC12CNC1C2O,1.7691,64.05,-0.2256,0.0657,0.2913,0.141893,29.351,-400.924282,-400.916419,-400.915475,-400.956478,8
16075,COC12COC1C2C,2.0825,67.82,-0.231,0.0737,0.3047,0.152169,30.271,-384.879278,-384.870979,-384.870035,-384.912005,8
16076,COC12COC1C2O,1.2792,60.33,-0.2309,0.0533,0.2841,0.12894,28.708,-420.802439,-420.794597,-420.793653,-420.834695,8
16077,OCC12CCC1C2O,2.5876,67.77,-0.2453,0.0707,0.316,0.153639,30.621,-384.899029,-384.890899,-384.889955,-384.931432,8
16078,OCC12COC1C2O,1.1582,60.13,-0.2409,0.0514,0.2923,0.129879,28.692,-420.812483,-420.804772,-420.803827,-420.844608,8
16079,OCC12OCC1C2O,0.557,60.13,-0.2377,0.0552,0.2929,0.129845,28.776,-420.814823,-420.807113,-420.806168,-420.846906,8
16080,C#CC12CC1C=CC2,0.7564,76.41,-0.23,0.0133,0.2433,0.13083,27.735,-309.434119,-309.427207,-309.426263,-309.464802,8
16081,C#CC12CC1N=CN2,2.2553,69.34,-0.2267,0.0115,0.2382,0.107769,26.529,-341.542309,-341.535551,-341.534607,-341.57286,8
16082,C#CC12CC1N=CO2,1.222,64.84,-0.247,0.0024,0.2494,0.095544,24.913,-361.41848,-361.412057,-361.411113,-361.448845,8
16083,C#CC12CC=CC1N2,2.031,72.48,-0.2329,-0.0019,0.231,0.119538,26.771,-325.473324,-325.466587,-325.465643,-325.50389,8
16084,C#CC12CC=CC1O2,1.8816,68.71,-0.247,-0.0072,0.2397,0.106497,26.186,-345.354467,-345.347791,-345.346847,-345.385018,8
16085,C#CC12CN1C=NC2,1.6286,68.35,-0.2482,-0.008,0.2401,0.107757,25.638,-341.527596,-341.520983,-341.520039,-341.558124,8
16086,N#CC12CC1C=CC2,4.2746,70.69,-0.2532,-0.0035,0.2497,0.120789,25.457,-325.542333,-325.535824,-325.53488,-325.572817,8
16087,N#CC12CC1N=CN2,2.667,63.79,-0.2482,-0.0087,0.2394,0.097504,24.427,-357.647539,-357.641126,-357.640181,-357.677936,8
16088,N#CC12CC1N=CO2,2.9931,59.39,-0.2781,-0.019,0.2591,0.08525,22.792,-377.521877,-377.515825,-377.514881,-377.552057,8
16089,N#CC12CC=CC1N2,5.1552,66.83,-0.2574,-0.0193,0.2381,0.109304,24.632,-341.57998,-341.57361,-341.572666,-341.610371,8
16090,N#CC12CC=CC1O2,4.2876,63.21,-0.2727,-0.0261,0.2466,0.096218,24.08,-361.459072,-361.452758,-361.451814,-361.489443,8
16091,N#CC12CN1C=NC2,3.4698,62.88,-0.2719,-0.0269,0.245,0.097488,23.524,-357.632018,-357.625773,-357.624828,-357.662361,8
16092,C#CC12CC1CC=C2,0.9732,76.8,-0.2253,0.0134,0.2387,0.130823,27.775,-309.433989,-309.42706,-309.426115,-309.464696,8
16093,C#CC12CC1NC=N2,3.2729,68.79,-0.2314,0.016,0.2473,0.107678,26.577,-341.540125,-341.533379,-341.532435,-341.57064,8
16094,C#CC12CC1OC=N2,1.6908,64.12,-0.2463,0.0046,0.251,0.095546,24.951,-361.417456,-361.411038,-361.410094,-361.447809,8
16095,C#CC12CN1CC=C2,1.6593,73.11,-0.226,0.0031,0.2291,0.118944,26.813,-325.467053,-325.460294,-325.45935,-325.497632,8
16096,C#CC12NC1CC=C2,1.2691,73.47,-0.229,0.0029,0.2319,0.119385,26.919,-325.473017,-325.466241,-325.465296,-325.50362,8
16097,C#CC12OC1CC=C2,1.9325,69.33,-0.2485,-0.0121,0.2365,0.106456,26.208,-345.354598,-345.347915,-345.346971,-345.38516,8
16098,N#CC12CC1CC=C2,4.5041,70.98,-0.2518,-0.0049,0.2469,0.120772,25.5,-325.542105,-325.535581,-325.534637,-325.572614,8
16099,N#CC12CC1NC=N2,6.0465,63.16,-0.2505,-0.0029,0.2476,0.097484,24.411,-357.647203,-357.640827,-357.639883,-357.677541,8
16100,N#CC12CC1OC=N2,4.4147,58.72,-0.2777,-0.0159,0.2617,0.085306,22.79,-377.522647,-377.516606,-377.515662,-377.552813,8
16101,N#CC12CN1CC=C2,4.95,67.36,-0.2493,-0.0163,0.233,0.108761,24.649,-341.573205,-341.566824,-341.56588,-341.603595,8
16102,N#CC12NC1CC=C2,3.5915,67.76,-0.2575,-0.0171,0.2405,0.109166,24.739,-341.578936,-341.572542,-341.571598,-341.609351,8
16103,N#CC12OC1CC=C2,4.5903,63.65,-0.2729,-0.0331,0.2398,0.096189,24.088,-361.458966,-361.452652,-361.451708,-361.489342,8
16104,C#CC12CC1CCC2,0.985,78.34,-0.2338,0.0547,0.2886,0.154999,29.206,-310.644117,-310.636845,-310.635901,-310.675173,8
16105,C#CC12CC1CCO2,1.8827,71.2,-0.2261,0.0381,0.2642,0.130547,27.752,-346.556337,-346.549267,-346.548323,-346.587307,8
16106,C#CC12CC1COC2,1.095,71.37,-0.2439,0.0443,0.2882,0.131019,27.493,-346.562688,-346.555667,-346.554723,-346.593604,8
16107,C#CC12CC1OCC2,1.0112,70.98,-0.2274,0.0485,0.2759,0.130809,27.743,-346.558188,-346.551118,-346.550174,-346.589158,8
16108,C#CC12CC1OCO2,1.0948,63.91,-0.2299,0.0264,0.2563,0.106299,26.269,-382.472927,-382.46607,-382.465126,-382.503781,8
16109,C#CC12CCCC1N2,2.2058,74.56,-0.2404,0.0435,0.2838,0.143575,28.284,-326.684609,-326.677483,-326.676539,-326.715592,8
16110,C#CC12CCCC1O2,1.8835,71.03,-0.2509,0.0272,0.278,0.130654,27.648,-346.569743,-346.562674,-346.56173,-346.600728,8
16111,C#CC12CN1CCC2,1.8189,74.67,-0.2331,0.0403,0.2733,0.143142,28.302,-326.678036,-326.67091,-326.669965,-326.708998,8
16112,C#CC12COCC1N2,1.2625,67.6,-0.251,0.0329,0.2839,0.119742,26.461,-362.602876,-362.596045,-362.595101,-362.633672,8
16113,C#CC12COCC1O2,2.1801,64.23,-0.26,0.0152,0.2752,0.106494,25.965,-382.482377,-382.475524,-382.47458,-382.513283,8
16114,N#CC12CC1CCC2,4.4897,72.62,-0.2754,0.0352,0.3106,0.144996,26.926,-326.752831,-326.745962,-326.745018,-326.78369,8
16115,N#CC12CC1CCN2,5.2403,69.01,-0.245,0.0305,0.2755,0.13312,26.553,-342.784442,-342.777526,-342.776582,-342.815517,8
16116,N#CC12CC1CCO2,5.0868,65.6,-0.2544,0.0171,0.2715,0.120375,25.599,-362.662378,-362.655673,-362.654728,-362.693191,8
16117,N#CC12CC1COC2,3.3177,65.83,-0.2758,0.0237,0.2996,0.120934,25.26,-362.669773,-362.663149,-362.662205,-362.700491,8
16118,N#CC12CC1OCC2,3.7852,65.49,-0.2551,0.0284,0.2834,0.120769,25.473,-362.665786,-362.659123,-362.658179,-362.69655,8
16119,N#CC12CC1OCO2,3.9487,58.54,-0.2575,0.0044,0.2619,0.09607,24.138,-398.577391,-398.570902,-398.569958,-398.60807,8
16120,N#CC12CCCC1N2,5.3602,68.92,-0.2705,0.023,0.2934,0.133405,26.131,-342.791761,-342.785006,-342.784061,-342.822566,8
16121,N#CC12CCCC1O2,4.4185,65.52,-0.2867,0.0049,0.2916,0.120361,25.57,-362.674718,-362.668002,-362.667058,-362.705538,8
16122,N#CC12CN1CCC2,5.0116,69.02,-0.2584,0.0193,0.2776,0.132983,26.147,-342.784888,-342.778133,-342.777189,-342.815669,8
16123,N#CC12CNCC1N2,5.3264,65.68,-0.2515,0.0205,0.272,0.122066,25.36,-358.829883,-358.823287,-358.822342,-358.860526,8
16124,N#CC12CNCC1O2,3.7332,62.06,-0.2462,-0.0042,0.242,0.108858,25.014,-378.702999,-378.696177,-378.695233,-378.734344,8
16125,N#CC12COCC1N2,3.9245,62.14,-0.2779,0.011,0.2889,0.109478,24.361,-378.708194,-378.701724,-378.70078,-378.738814,8
16126,N#CC12COCC1O2,3.1701,58.9,-0.2823,-0.0084,0.2739,0.096163,23.913,-398.585361,-398.578864,-398.57792,-398.616081,8
16127,O=CC12CC1C=CC2,2.9503,70.76,-0.2419,-0.0179,0.224,0.13126,26.229,-346.617443,-346.610704,-346.60976,-346.648258,8
16128,O=CC12CC1N=CN2,1.2084,64.35,-0.239,-0.0336,0.2054,0.108386,24.864,-378.728373,-378.721868,-378.720924,-378.758914,8
16129,O=CC12CC1N=CO2,2.5445,59.59,-0.2569,-0.0352,0.2217,0.09579,23.596,-398.598749,-398.592422,-398.591478,-398.629312,8
16130,O=CC12CC=CC1N2,3.0701,66.76,-0.2431,-0.0278,0.2153,0.119889,25.416,-362.657709,-362.651093,-362.650149,-362.68845,8
16131,O=CC12CC=CC1O2,3.824,63.26,-0.2544,-0.0414,0.213,0.106563,24.898,-382.531781,-382.52514,-382.524196,-382.562674,8
16132,O=CC12CN1C=NC2,2.8614,62.21,-0.2591,-0.0412,0.2179,0.107959,24.373,-378.708685,-378.702143,-378.701199,-378.739506,8
16133,O=CC12CC1CC=C2,3.2924,71.05,-0.2378,-0.0157,0.2222,0.131225,26.311,-346.616353,-346.609557,-346.608613,-346.647258,8
16134,O=CC12CC1NC=N2,4.0687,63.02,-0.2317,-0.0229,0.2088,0.107954,25.307,-378.725718,-378.719042,-378.718097,-378.75642,8
16135,O=CC12CC1OC=N2,2.227,58.4,-0.2535,-0.0343,0.2192,0.095746,23.694,-398.601837,-398.595476,-398.594531,-398.632415,8
16136,O=CC12CN1CC=C2,3.0572,67.07,-0.2331,-0.0274,0.2057,0.119217,25.527,-362.64923,-362.642539,-362.641594,-362.68009,8
16137,O=CC12NC1CC=C2,2.8429,68.07,-0.2477,-0.0305,0.2172,0.119658,25.471,-362.654347,-362.647719,-362.646775,-362.685107,8
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16353,CC1NC(=O)C11CN1,5.1054,66.11,-0.2383,0.0241,0.2623,0.130539,28.687,-379.912841,-379.905023,-379.904079,-379.945135,8
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16355,CC1OC(=N)C11CC1,2.8342,70.29,-0.2535,0.0281,0.2816,0.14205,28.955,-363.856441,-363.848779,-363.847835,-363.888241,8
16356,CC1OC(=N)C11CN1,3.9913,66.94,-0.2553,0.0162,0.2715,0.130634,28.075,-379.89188,-379.884372,-379.883428,-379.923586,8
16357,CC1OC(=N)C11CO1,3.1453,63.23,-0.2687,0.0025,0.2712,0.11794,27.314,-399.77385,-399.766452,-399.765508,-399.805489,8
16358,CC1OC(=O)C11CC1,4.3697,65.2,-0.268,0.0109,0.2789,0.130095,27.881,-383.761316,-383.753801,-383.752857,-383.793064,8
16359,CC1OC(=O)C11CN1,5.2581,61.76,-0.2606,-0.0017,0.2589,0.118739,26.995,-399.796091,-399.788752,-399.787807,-399.827689,8
16360,CC1OC(=O)C11CO1,4.2641,58.1,-0.2728,-0.0155,0.2573,0.105961,26.268,-419.676938,-419.669685,-419.668741,-419.708511,8
16361,CN1CC(=O)C12CC2,2.6695,70.24,-0.2189,-0.0216,0.1973,0.140897,29.22,-363.837011,-363.829212,-363.828268,-363.869024,8
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16363,OC1CC(=O)C11CN1,4.4662,62.98,-0.2346,-0.0282,0.2064,0.117926,27.971,-399.767023,-399.759483,-399.758539,-399.7989,8
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16376,OC1CC(O)C11CO1,2.8053,60.64,-0.2469,0.05,0.2969,0.12895,29.609,-420.830281,-420.822366,-420.821421,-420.862361,8
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16410,CC1=CCC2CC1C2,0.1816,80.07,-0.2199,0.0311,0.251,0.179637,28.632,-311.877087,-311.870119,-311.869175,-311.907722,8
16411,CC1=CCC2CC1O2,1.6529,72.5,-0.2266,0.0152,0.2418,0.155487,27.275,-347.797334,-347.790533,-347.789589,-347.827912,8
16412,CC1C=CC2CC1C2,0.2036,79.04,-0.2303,0.0218,0.2521,0.179901,28.472,-311.870534,-311.863688,-311.862744,-311.900988,8
16413,CC1C=CC2CC1O2,1.6386,71.54,-0.2337,0.0055,0.2392,0.155768,27.05,-347.791951,-347.7853,-347.784356,-347.822325,8
16414,OC1C=CC2CC1C2,1.6766,71.64,-0.2409,0.0076,0.2485,0.156521,27.23,-347.796065,-347.78948,-347.788536,-347.826324,8
16415,OC1C=CC2CC1O2,2.2451,64.08,-0.2433,-0.0053,0.238,0.132777,25.418,-383.718241,-383.712015,-383.711071,-383.748286,8
16416,CC1CCC2CC1C2,0.0552,80.71,-0.2738,0.0824,0.3562,0.203822,29.903,-313.078375,-313.071178,-313.070234,-313.109232,8
16417,CC1CCC2CC1O2,1.6605,73.15,-0.2346,0.0808,0.3154,0.179846,28.459,-349.004428,-348.997428,-348.996484,-349.035177,8
16418,CC1COC2CC1C2,1.4229,73.72,-0.2342,0.0844,0.3185,0.179635,28.549,-348.995512,-348.988533,-348.987589,-349.026199,8
16419,CC1COC2CN1C2,0.3174,70.46,-0.2098,0.0808,0.2905,0.167844,27.768,-365.023072,-365.016238,-365.015294,-365.053622,8
16420,CC1OCC2CC1C2,1.3359,73.99,-0.2403,0.0819,0.3221,0.179296,28.61,-348.998665,-348.991496,-348.990551,-349.029937,8
16421,CC1OCC2CC1O2,1.1802,66.67,-0.2341,0.0867,0.3208,0.155457,27.065,-384.924205,-384.917408,-384.916464,-384.954827,8
16422,OC1CCC2CC1C2,1.6097,73.24,-0.2543,0.0722,0.3265,0.18041,28.696,-349.003708,-348.996765,-348.995821,-349.034387,8
16423,OC1CCC2CC1O2,2.5181,65.85,-0.241,0.0781,0.3191,0.156887,26.694,-384.932823,-384.926354,-384.92541,-384.963085,8
16424,OC1COC2CC1C2,1.5111,66.28,-0.2374,0.071,0.3083,0.156097,27.377,-384.919359,-384.912585,-384.911641,-384.949956,8
16425,CC12C(O)C3C1CC23,1.4608,71.71,-0.2486,0.0724,0.321,0.153812,28.623,-347.731744,-347.724556,-347.723612,-347.762605,8
16426,CC12C(O)C3C1OC23,2.3974,64.12,-0.2287,0.0721,0.3008,0.129389,27.41,-383.643649,-383.636623,-383.635679,-383.674448,8
16427,CC1C2C3CC2C13C,0.2379,79.35,-0.2767,0.0958,0.3725,0.177077,29.934,-311.805563,-311.798085,-311.797141,-311.836644,8
16428,CC1C2C3CC2C13O,1.3945,71.79,-0.252,0.0731,0.3251,0.153655,28.72,-347.732402,-347.725211,-347.724267,-347.763233,8
16429,CC1C2C3CN2C13C,1.6971,75.69,-0.2251,0.0857,0.3108,0.165333,29.223,-327.839123,-327.831725,-327.830781,-327.870172,8
16430,CC1C2C3OC2C13C,1.9927,71.24,-0.2274,0.0806,0.3081,0.152784,28.713,-347.718529,-347.711221,-347.710277,-347.749563,8
16431,CC1C2C3OC2C13O,2.9667,63.79,-0.2271,0.0631,0.2901,0.1291,27.59,-383.642262,-383.635185,-383.634241,-383.673123,8
16432,CC1N2C3CC2C13C,1.8755,75.6,-0.2238,0.0923,0.3161,0.165242,29.325,-327.839553,-327.832135,-327.83119,-327.870617,8
16433,CC1N2C3CC2C13O,1.7815,68.4,-0.2406,0.0699,0.3106,0.141881,28.026,-363.768899,-363.761791,-363.760847,-363.799683,8
16434,CN1C2C3CC2C13C,1.0578,75.85,-0.2074,0.0949,0.3022,0.165135,29.25,-327.834366,-327.82703,-327.826086,-327.865272,8
16435,CN1C2C3NC2C13C,1.1188,72.02,-0.2118,0.0752,0.2871,0.153681,28.54,-343.867575,-343.860354,-343.85941,-343.898427,8
16436,CN1C2C3OC2C13C,1.501,67.88,-0.2206,0.0682,0.2888,0.140585,28.081,-363.744602,-363.737424,-363.73648,-363.775464,8
16437,OC1C2C3CC2C13O,1.3321,64.17,-0.2465,0.062,0.3085,0.130384,27.378,-383.657954,-383.65108,-383.650136,-383.688528,8
16438,OC1C2C3NC2C13O,3.2737,60.73,-0.2223,0.0671,0.2894,0.118867,26.663,-399.689827,-399.683059,-399.682115,-399.720344,8
16439,OC1C2C3OC2C13O,3.376,56.63,-0.2283,0.0622,0.2905,0.105836,26.184,-419.567629,-419.560911,-419.559966,-419.598149,8
16440,CC12CC1C1CCC21,0.286,78.02,-0.2264,0.0873,0.3136,0.178236,29.255,-311.822022,-311.814901,-311.813957,-311.852754,8
16441,CC12CC1C1COC21,1.7834,70.82,-0.2384,0.0708,0.3093,0.154526,27.497,-347.745384,-347.738523,-347.737579,-347.77598,8
16442,CC12CC1C1OCC21,1.991,70.72,-0.2388,0.0708,0.3095,0.154579,27.441,-347.745321,-347.738504,-347.73756,-347.775863,8
16443,CC12CN1C1COC21,0.4876,67.15,-0.2284,0.0559,0.2843,0.142787,26.712,-363.783407,-363.776668,-363.775723,-363.813914,8
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16445,CC12NC1C1OCC21,3.2387,67.56,-0.2241,0.068,0.292,0.143,26.684,-363.783178,-363.776488,-363.775544,-363.813633,8
16446,CC12OC1C1CCC21,1.7192,70.89,-0.2442,0.0777,0.3219,0.153903,27.854,-347.751859,-347.744871,-347.743927,-347.782614,8
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16448,CC12OC1C1OCC21,3.0403,63.65,-0.241,0.056,0.2971,0.130163,26.016,-383.669332,-383.662696,-383.661752,-383.699799,8
16449,OC12CC1C1CCC21,1.1512,70.46,-0.2327,0.0794,0.3121,0.154528,28.159,-347.744784,-347.737915,-347.736971,-347.775297,8
16450,OC12CC1C1COC21,0.9586,63.25,-0.2379,0.067,0.305,0.130833,26.363,-383.667685,-383.661118,-383.660174,-383.697995,8
16451,OC12CC1C1OCC21,1.7125,63.27,-0.2447,0.0673,0.312,0.130802,26.363,-383.667555,-383.660982,-383.660037,-383.697888,8
16452,OC12CC1N1CCC21,2.5455,67.11,-0.2103,0.0733,0.2837,0.143095,27.099,-363.780849,-363.774175,-363.773231,-363.811198,8
16453,CC12C=CC3C1CC23,0.1326,75.67,-0.217,0.0091,0.226,0.155182,26.822,-310.61619,-310.60986,-310.608916,-310.646012,8
16454,CC12C=CC3C1CN23,1.6045,71.91,-0.212,-0.0045,0.2075,0.14349,26.102,-326.645912,-326.639657,-326.638713,-326.67572,8
16455,CC12C=CC3C1OC23,1.741,67.97,-0.231,-0.0058,0.2252,0.130477,25.798,-346.528561,-346.522341,-346.521397,-346.558337,8
16456,OC12C=CC3C1CC23,1.3006,68.15,-0.223,0.0039,0.2268,0.131569,25.663,-346.542904,-346.536837,-346.535893,-346.572481,8
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16460,CC12CCC3C1OC23,2.0098,70.66,-0.2274,0.08,0.3074,0.155087,26.792,-347.755727,-347.749216,-347.748272,-347.785873,8
16461,CC12CCN3C1CC23,1.5931,74.76,-0.2267,0.0926,0.3193,0.167768,27.209,-327.875043,-327.868488,-327.867544,-327.905189,8
16462,CC12COC3C1CC23,1.5913,70.85,-0.2346,0.0865,0.3211,0.155566,26.404,-347.764461,-347.758075,-347.75713,-347.794476,8
16463,CC12COC3C1NC23,0.1866,67.34,-0.2361,0.0783,0.3145,0.144143,25.675,-363.797689,-363.791408,-363.790464,-363.827648,8
16464,CC12COC3C1OC23,1.5287,63.32,-0.2375,0.0699,0.3074,0.13101,25.283,-383.673432,-383.667188,-383.666244,-383.703385,8
16465,CC12OCC3C1CC23,1.2787,71.18,-0.2328,0.1019,0.3346,0.155516,26.416,-347.767856,-347.76148,-347.760536,-347.797848,8
16466,CC12OCC3C1OC23,1.2016,63.67,-0.2359,0.0747,0.3106,0.130905,25.334,-383.67686,-383.670626,-383.669682,-383.70678,8
16467,OC12CCC3C1CC23,1.4198,70.92,-0.2521,0.077,0.3291,0.156062,26.707,-347.770819,-347.764451,-347.763507,-347.800761,8
16468,OC12CCC3C1OC23,1.6132,63.09,-0.2385,0.0689,0.3073,0.131978,25.118,-383.683936,-383.677921,-383.676977,-383.713653,8
16469,OC12CCN3C1CC23,2.0371,67.42,-0.228,0.0689,0.2969,0.144173,26.041,-363.801905,-363.795616,-363.794672,-363.831803,8
16470,OC12COC3C1CC23,1.4041,63.46,-0.2396,0.0623,0.3019,0.132041,25.206,-383.688898,-383.682788,-383.681844,-383.71866,8
16471,OC12COC3C1NC23,1.4142,59.84,-0.2461,0.0634,0.3095,0.120928,24.098,-399.72449,-399.718679,-399.717735,-399.754032,8
16472,OC12COC3C1OC23,0.2713,55.93,-0.2465,0.052,0.2984,0.107735,23.75,-419.5982,-419.592398,-419.591453,-419.627774,8
16473,CC12C3C(CN13)C2=O,2.1579,64.89,-0.2337,-0.0057,0.2281,0.118925,25.608,-362.61611,-362.60941,-362.608466,-362.646783,8
16474,CC12C3CC(C13)C2=O,3.3713,68.43,-0.232,0.012,0.2441,0.130753,26.454,-346.580327,-346.573498,-346.572554,-346.611089,8
16475,CC12C3CC(N13)C2=O,2.8721,65.12,-0.2446,-0.0109,0.2337,0.11923,25.503,-362.628292,-362.621586,-362.620641,-362.658998,8
16476,CC12C3CN(C13)C2=O,4.2578,64.56,-0.2405,0.0024,0.243,0.119055,25.534,-362.616243,-362.609534,-362.60859,-362.646982,8
16477,CC12C3OC(C13)C2=O,3.511,60.87,-0.2272,-0.0029,0.2243,0.10621,25.189,-382.486885,-382.480232,-382.479288,-382.517589,8
16478,OC12C3CC(C13)C2=O,3.5662,61.15,-0.2317,0.0047,0.2364,0.107008,25.318,-382.498247,-382.491751,-382.490807,-382.528617,8
16479,OC12C3CN(C13)C2=N,1.863,62.56,-0.2415,0.0156,0.257,0.107895,25.048,-378.638018,-378.631679,-378.630735,-378.66819,8
16480,OC12C3CN(C13)C2=O,4.3091,57.5,-0.2401,-0.0056,0.2345,0.095428,24.284,-398.534367,-398.528049,-398.527105,-398.564638,8
16481,OC12C3NC(C13)C2=O,3.9784,57.47,-0.2209,0.0006,0.2215,0.095474,24.681,-398.525247,-398.518878,-398.517933,-398.555511,8
16482,OC12C3OC(C13)C2=O,3.2262,53.61,-0.2249,-0.0099,0.215,0.082515,24.03,-418.403787,-418.397487,-418.396543,-418.434046,8
16483,CC12C3C(CN13)C2O,1.1652,67.28,-0.2309,0.0646,0.2956,0.142474,27.898,-363.792148,-363.785086,-363.784142,-363.822886,8
16484,CC12C3CC(C13)C2O,1.306,71.28,-0.2405,0.08,0.3205,0.154254,28.755,-347.757943,-347.750719,-347.749774,-347.788803,8
16485,CC12C3CC(C1O)N23,1.5536,67.48,-0.2421,0.0653,0.3074,0.142748,27.878,-363.808458,-363.801303,-363.800359,-363.839344,8
16486,CC12C3OC(C13)C2O,2.169,63.13,-0.2338,0.0756,0.3094,0.130517,26.831,-383.675391,-383.668619,-383.667674,-383.705947,8
16487,CC1C2CC3C2C13C,0.2886,78.22,-0.2377,0.0977,0.3353,0.177605,30.07,-311.828648,-311.821148,-311.820204,-311.859755,8
16488,CC1C2CC3C2C13O,1.1156,70.62,-0.2367,0.077,0.3137,0.153967,28.947,-347.750439,-347.743235,-347.742291,-347.781262,8
16489,CC1C2CC3N2C13C,1.7324,74.25,-0.2358,0.087,0.3228,0.166201,29.14,-327.881289,-327.873874,-327.87293,-327.912404,8
16490,CC1C2CN3C2C13C,1.6707,74.49,-0.2308,0.0916,0.3225,0.165829,29.261,-327.868773,-327.861336,-327.860392,-327.899926,8
16491,CC1C2OC3C2C13C,1.8037,70.57,-0.224,0.085,0.309,0.153257,28.724,-347.74393,-347.736608,-347.735664,-347.774975,8
16492,CC1C2OC3C2C13O,0.7939,62.96,-0.2192,0.0693,0.2884,0.129645,27.556,-383.66465,-383.657654,-383.65671,-383.695365,8
16493,CC1N2CC3C2C13C,1.762,74.49,-0.2169,0.0925,0.3094,0.165926,29.263,-327.857177,-327.849787,-327.848842,-327.888237,8
16494,CC1N2CC3C2C13O,2.195,67.1,-0.2165,0.07,0.2865,0.142323,28.072,-363.778186,-363.771124,-363.77018,-363.80893,8
16495,OC1C2CC3C2C13O,1.218,63.66,-0.2412,0.0752,0.3165,0.130675,27.576,-383.679544,-383.672663,-383.671719,-383.710042,8
16496,OC1C2OC3C2C13O,1.1718,55.48,-0.2254,0.0683,0.2937,0.10686,25.658,-419.595051,-419.588613,-419.587668,-419.625259,8
16497,CC12CC1C1CC2C1,0.1784,77.71,-0.241,0.0968,0.3378,0.179828,28.042,-311.835904,-311.829332,-311.828388,-311.865989,8
16498,CC12CC1C1CC2O1,1.5781,70.02,-0.24,0.0919,0.3319,0.155605,26.801,-347.754709,-347.748272,-347.747328,-347.784771,8
16499,CC12CN1C1CC2C1,1.44,74.27,-0.2257,0.0988,0.3245,0.168083,27.25,-327.875645,-327.869207,-327.868263,-327.90564,8
16500,CC12NC1C1CC2O1,1.5191,66.67,-0.2289,0.079,0.3079,0.143927,26.103,-363.796975,-363.79064,-363.789696,-363.826988,8
16501,CC12OC1C1CC2C1,1.8497,70.15,-0.2456,0.0926,0.3382,0.155465,26.662,-347.765802,-347.759395,-347.758451,-347.795849,8
16502,CC12OC1C1CC2O1,0.2803,62.62,-0.2364,0.0729,0.3093,0.131093,25.473,-383.680976,-383.674694,-383.67375,-383.711007,8
16503,OC12CC1C1CC2C1,1.1941,70.5,-0.2426,0.084,0.3266,0.156123,26.934,-347.758812,-347.752525,-347.751581,-347.788621,8
16504,OC12CC1C1CC2O1,2.7659,62.83,-0.2401,0.0758,0.3159,0.131755,25.726,-383.67489,-383.668729,-383.667785,-383.704678,8
16505,CC12C=CC3CC1C23,0.3732,75.59,-0.2166,0.0207,0.2373,0.155489,26.963,-310.644202,-310.637765,-310.636821,-310.674154,8
16506,CC12C=CC3CC1N23,1.5903,71.62,-0.2108,0.0058,0.2166,0.143938,26.094,-326.690923,-326.684585,-326.683641,-326.720835,8
16507,CC12C=CC3OC1C23,1.6113,68.28,-0.2208,0.0019,0.2227,0.131073,25.72,-346.559053,-346.552791,-346.551846,-346.588924,8
16508,OC12C=CC3CC1C23,1.3674,67.93,-0.2202,0.0164,0.2367,0.131812,25.827,-346.565361,-346.559245,-346.558301,-346.594988,8
16509,OC12C=CC3OC1C23,0.7126,60.68,-0.2193,-0.0031,0.2162,0.107408,24.566,-382.479079,-382.473152,-382.472208,-382.5086,8
16510,CC12CC=C3CC1C23,1.045,78.29,-0.2054,-0.0274,0.178,0.15427,27.501,-310.57136,-310.564726,-310.563781,-310.601455,8
16511,CC12CC=C3CN1C23,0.9254,75.14,-0.2069,-0.0343,0.1726,0.142395,26.908,-326.607693,-326.601068,-326.600124,-326.637834,8
16512,CC12CN=C3OC1C23,3.9289,65.45,-0.2171,-0.0546,0.1625,0.117209,26.084,-362.524239,-362.517672,-362.516728,-362.554409,8
16513,NC12CN=C3NC1C23,3.4679,66.35,-0.2235,-0.0491,0.1744,0.119446,25.991,-358.690752,-358.684396,-358.683452,-358.720637,8
16514,OC12CC=C3CC1C23,1.7037,71.07,-0.2118,-0.0289,0.1828,0.130683,26.301,-346.495836,-346.489529,-346.488584,-346.525622,8
16515,OC12CN=C3NC1C23,2.6785,62.74,-0.2303,-0.0515,0.1789,0.106757,25.151,-378.569857,-378.563699,-378.562755,-378.599569,8
16516,OC12CN=C3OC1C23,3.0297,58.43,-0.2244,-0.0542,0.1702,0.093778,24.793,-398.448017,-398.441833,-398.440889,-398.477799,8
16517,CC12CCC3CC1C23,0.1917,77.54,-0.2456,0.0956,0.3412,0.179571,28.299,-311.860085,-311.853274,-311.85233,-311.890451,8
16518,CC12CCC3OC1C23,1.7217,70.09,-0.2193,0.0911,0.3105,0.155327,26.913,-347.777342,-347.770741,-347.769797,-347.807598,8
16519,CC12COC3CC1C23,1.6657,70.33,-0.2349,0.0956,0.3305,0.155577,26.756,-347.77985,-347.773273,-347.772329,-347.810088,8
16520,CC12COC3CN1C23,0.6312,66.65,-0.2307,0.0814,0.312,0.143791,25.985,-363.817253,-363.810805,-363.80986,-363.847382,8
16521,CC12OCC3CC1C23,1.4632,70.57,-0.2214,0.0973,0.3187,0.155377,26.811,-347.780695,-347.774127,-347.773182,-347.810903,8
16522,CC12OCC3OC1C23,2.0771,63.31,-0.2138,0.0777,0.2915,0.131021,25.398,-383.692946,-383.686612,-383.685667,-383.723007,8
16523,OC12CCC3CC1C23,1.1689,70.01,-0.2435,0.0774,0.321,0.155948,27.173,-347.781701,-347.775188,-347.774244,-347.811789,8
16524,OC12CCC3OC1C23,0.7694,62.55,-0.2175,0.0687,0.2863,0.131668,25.78,-383.697878,-383.691577,-383.690633,-383.727858,8
16525,OC12CCN3CC1C23,2.0846,66.41,-0.2179,0.0707,0.2886,0.144414,26.174,-363.811931,-363.80562,-363.804676,-363.841842,8
16526,OC12COC3CC1C23,1.9544,62.91,-0.2383,0.0626,0.3009,0.131892,25.64,-383.69951,-383.693239,-383.692295,-383.729447,8
16527,CC1C(C)C2CCC12,0.1736,80.56,-0.2577,0.0751,0.3327,0.201246,32.053,-313.048603,-313.040445,-313.039501,-313.080983,8
16528,CC1C(C)C2OCC12,1.7303,73.68,-0.238,0.0723,0.3102,0.177433,30.317,-348.973994,-348.966071,-348.965127,-349.006259,8
16529,CC1C(O)C2CCC12,1.5072,73.2,-0.2501,0.0576,0.3077,0.177854,30.792,-348.976177,-348.968286,-348.967341,-349.008176,8
16530,CC1C(O)C2COC12,1.2203,66.57,-0.2466,0.0582,0.3048,0.154124,28.905,-384.900923,-384.893318,-384.892374,-384.933063,8
16531,CC1C(O)C2OCC12,2.4567,66.33,-0.2452,0.0562,0.3015,0.154665,28.349,-384.90333,-384.895972,-384.895028,-384.934976,8
16532,CC1C2OCC2N1C,1.9815,72.06,-0.2114,0.0756,0.2871,0.165106,29.701,-365.012707,-365.004824,-365.00388,-365.04467,8
16533,OC1C(O)C2CCC12,1.8807,66.32,-0.247,0.0491,0.2962,0.154934,28.871,-384.905694,-384.898302,-384.897358,-384.937516,8
16534,OC1C(O)C2OCC12,2.5447,59.59,-0.243,0.0423,0.2853,0.130979,27.144,-420.824561,-420.817457,-420.816513,-420.855945,8
16535,CC1C2CCC2C1=O,2.8036,71.4,-0.2325,-0.017,0.2155,0.153832,28.595,-347.80129,-347.793685,-347.79274,-347.833491,8
16536,CC1C2CCN2C1=O,3.5521,67.85,-0.2369,0.0003,0.2372,0.143152,27.275,-363.856193,-363.848921,-363.847977,-363.887706,8
16537,CC1C2COC2C1=O,3.7131,64.5,-0.2314,-0.0329,0.1985,0.130125,26.839,-383.715951,-383.708647,-383.707703,-383.747777,8
16538,CC1C2OCC2C1=O,2.0372,64.47,-0.2438,-0.028,0.2158,0.130011,26.852,-383.723029,-383.715732,-383.714787,-383.754768,8
16539,CC1N2CCC2C1=O,1.7501,67.88,-0.2276,-0.026,0.2016,0.142153,27.739,-363.833885,-363.826386,-363.825442,-363.86607,8
16540,CN1C2CCC2C1=O,3.663,69.29,-0.2355,0.0331,0.2686,0.143245,27.357,-363.871835,-363.864397,-363.863452,-363.903674,8
16541,CN1C2COC2C1=N,4.3079,67.24,-0.2255,0.0204,0.246,0.131012,26.776,-379.878023,-379.87063,-379.869686,-379.909992,8
16542,CN1C2COC2C1=O,4.4593,62.38,-0.2389,0.0107,0.2496,0.119312,25.682,-399.784817,-399.777672,-399.776727,-399.816397,8
16543,OC1C2CCC2C1=O,1.9811,64.14,-0.2414,-0.0317,0.2097,0.13028,27.321,-383.724265,-383.716895,-383.715951,-383.756131,8
16544,OC1C2CCN2C1=O,2.2596,60.63,-0.2428,-0.0159,0.2268,0.119585,25.98,-399.777434,-399.770392,-399.769448,-399.808805,8
16545,OC1C2COC2C1=O,2.5382,57.35,-0.2379,-0.0466,0.1912,0.106391,25.666,-419.637499,-419.630345,-419.629401,-419.669262,8
16546,OC1C2OCC2C1=O,3.0998,57.12,-0.2387,-0.0409,0.1978,0.107007,25.154,-419.644029,-419.637259,-419.636315,-419.675237,8
16547,C1C2CC=CC1C=C2,0.183,75.37,-0.2227,0.0113,0.234,0.157848,25.426,-310.684964,-310.679046,-310.678102,-310.714439,8
16548,C1C2OC=NC1C=C2,1.9688,63.45,-0.2428,-0.0063,0.2365,0.123014,22.594,-362.671676,-362.666257,-362.665313,-362.700813,8
16549,C1C=CC2OC1C=C2,1.5789,68.01,-0.2318,0.0007,0.2324,0.133406,24.136,-346.60442,-346.598683,-346.597738,-346.633807,8
16550,C1C2CCCC1C=C2,0.1786,77.56,-0.2311,0.0223,0.2534,0.181982,26.792,-311.894825,-311.888616,-311.887671,-311.924571,8
16551,C1C2CCOC1C=C2,1.4422,70.49,-0.2396,0.0066,0.2462,0.158052,25.261,-347.811699,-347.805762,-347.804818,-347.841255,8
16552,C1C2COCC1C=C2,1.1388,70.84,-0.2303,0.0184,0.2487,0.157755,25.238,-347.810327,-347.804331,-347.803387,-347.839962,8
16553,C1C2OCOC1C=C2,1.772,63.1,-0.2547,-0.0101,0.2446,0.134184,23.678,-383.733368,-383.727718,-383.726774,-383.762723,8
16554,C1CC2OC(C1)C=C2,1.557,70.4,-0.2339,0.0128,0.2467,0.157693,25.465,-347.818347,-347.812335,-347.811391,-347.847985,8
16555,C1CC2OC(O1)C=C2,2.2448,62.98,-0.2521,-0.0007,0.2514,0.133897,23.805,-383.740073,-383.734366,-383.733422,-383.7695,8
16556,C1OCC2OC1C=C2,0.8092,63.7,-0.2302,0.008,0.2381,0.133404,23.933,-383.731289,-383.725491,-383.724547,-383.760805,8
16557,C1CC2CC1CC=C2,0.2318,78.04,-0.232,0.0297,0.2617,0.181859,26.818,-311.901271,-311.894915,-311.89397,-311.931364,8
16558,C1CC2CC1OC=N2,2.1721,66.45,-0.2436,0.0259,0.2695,0.146774,24.169,-363.892222,-363.886319,-363.885375,-363.922011,8
16559,C1CC2OC1CC=C2,1.4144,70.81,-0.2375,0.021,0.2586,0.157803,25.382,-347.825305,-347.819185,-347.818241,-347.855227,8
16560,C1OC2CC1C=CC2,1.3882,71.33,-0.2349,0.022,0.2569,0.157805,25.28,-347.823999,-347.817927,-347.816983,-347.853816,8
16561,C1OC2CC1CC=C2,1.7109,70.76,-0.2338,0.0144,0.2482,0.157819,25.289,-347.820916,-347.81481,-347.813866,-347.850827,8
16562,C1OC2CC1N=CO2,1.7789,59.31,-0.255,0.0146,0.2696,0.122918,22.476,-399.818815,-399.81324,-399.812296,-399.84831,8
16563,C1OC2CC=CC1O2,1.2822,64.07,-0.2434,0.0115,0.255,0.133706,23.79,-383.750621,-383.744773,-383.743829,-383.780314,8
16564,C1OC2OC1CC=C2,1.8724,63.39,-0.2424,0.0072,0.2495,0.133796,23.764,-383.748094,-383.742241,-383.741296,-383.777828,8
16565,C1CC2CC1CCC2,0.0177,79.56,-0.2861,0.0753,0.3614,0.205785,28.268,-313.109072,-313.102462,-313.101518,-313.139291,8
16566,C1CC2CC1CCO2,1.3805,72.71,-0.2374,0.076,0.3134,0.181744,26.802,-349.028503,-349.022164,-349.02122,-349.058508,8
16567,C1CC2CC1COC2,1.2754,72.97,-0.2452,0.0783,0.3235,0.181782,26.626,-349.027797,-349.021416,-349.020471,-349.057928,8
16568,C1CC2CC1OCO2,1.8867,65.54,-0.2533,0.0768,0.3301,0.157919,25.198,-384.953126,-384.947112,-384.946168,-384.982857,8
16569,C1CC2CCCC1O2,1.4025,72.43,-0.2378,0.0766,0.3144,0.181859,26.819,-349.036021,-349.029627,-349.028683,-349.066143,8
16570,C1CC2COCC1O2,0.7044,65.89,-0.2319,0.0826,0.3145,0.157844,25.184,-384.952365,-384.946194,-384.94525,-384.982406,8
16571,C1CC2OC1CCO2,2.1224,65.23,-0.2498,0.077,0.3268,0.158073,25.156,-384.960439,-384.954366,-384.953422,-384.990312,8
16572,C1OC2CC1CCC2,1.5324,72.75,-0.2377,0.0781,0.3158,0.181827,26.715,-349.032105,-349.025736,-349.024792,-349.062171,8
16573,C1OC2CC1CCO2,2.3341,65.63,-0.2492,0.0793,0.3284,0.15812,25.045,-384.958391,-384.952355,-384.95141,-384.988188,8
16574,C1OC2CC1COC2,2.1163,66.18,-0.2392,0.0793,0.3186,0.1577,25.116,-384.947629,-384.941489,-384.940545,-384.977567,8
16575,C1OC2CC1OCC2,0.8002,65.9,-0.2411,0.0825,0.3236,0.157775,25.252,-384.949998,-384.943905,-384.942961,-384.979846,8
16576,C1OC2CCCC1O2,1.563,65.59,-0.2473,0.0825,0.3298,0.157837,25.217,-384.962193,-384.956039,-384.955094,-384.992161,8
16577,C1OC2COCC1O2,1.1868,59.02,-0.2433,0.0858,0.3291,0.133704,23.605,-420.875167,-420.86925,-420.868306,-420.904998,8
16578,CC1C2C(C)C(=O)N12,3.8431,67.89,-0.2407,-0.0082,0.2325,0.141486,29.213,-363.848505,-363.840615,-363.839671,-363.880504,8
16579,CC1C2C(N2C)C1=O,2.3746,69.14,-0.2261,-0.0202,0.2059,0.14096,29.283,-363.831179,-363.823219,-363.822275,-363.86338,8
16580,CC1C2C(O)C(=N)N12,3.1314,65.48,-0.2424,-0.0019,0.2405,0.130374,28.71,-379.870924,-379.863282,-379.862338,-379.902583,8
16581,CC1C2C(O)C(=O)N12,2.7227,60.95,-0.2399,-0.0173,0.2227,0.117911,27.963,-399.771663,-399.764063,-399.763119,-399.803336,8
16582,CC1C2C(O)C2C1=O,2.8495,65.11,-0.2364,-0.0102,0.2262,0.129545,28.745,-383.72652,-383.718864,-383.71792,-383.758244,8
16583,CC1C2C1C(=O)C2C,3.2223,72.54,-0.234,-0.0076,0.2263,0.153059,30.088,-347.802642,-347.794621,-347.793677,-347.83481,8
16584,CC1C2C1C(=O)C2O,2.7988,65.34,-0.2407,-0.0171,0.2236,0.129496,28.818,-383.723152,-383.715394,-383.71445,-383.755209,8
16585,CC1C2C1C(=O)N2C,3.6797,69.06,-0.2314,0.0169,0.2483,0.141837,29.027,-363.857628,-363.849725,-363.848781,-363.889696,8
16586,CC1C2N1C(C)C2=O,2.3557,69.22,-0.2385,-0.023,0.2155,0.141193,29.323,-363.8404,-363.832521,-363.831577,-363.872388,8
16587,CN1C2C(O)C2C1=O,3.1045,61.82,-0.2356,0.0112,0.2467,0.118404,27.626,-399.781694,-399.774145,-399.773201,-399.813396,8
16588,CN1C2C1C(=O)C2O,1.7107,61.99,-0.2342,-0.0294,0.2048,0.117394,28.029,-399.750745,-399.74303,-399.742086,-399.782868,8
16589,OC1C2C1C(=O)C2O,2.8352,58.15,-0.2401,-0.0171,0.223,0.105952,27.477,-419.647709,-419.640269,-419.639325,-419.679536,8
16590,CC1C2C(C1O)N2C,1.074,71.33,-0.2261,0.0621,0.2882,0.16462,31.591,-365.006922,-364.998588,-364.997644,-365.039184,8
16591,CC1C2C(O)C(C)N12,1.8527,71.09,-0.2235,0.0594,0.2829,0.1652,31.609,-365.010752,-365.002479,-365.001535,-365.04275,8
16592,CC1C2C(O)C2C1C,1.4156,74.28,-0.2435,0.0728,0.3163,0.176915,32.314,-348.97344,-348.965146,-348.964202,-349.00534,8
16593,CC1C2C(O)C2C1O,2.6774,66.73,-0.2354,0.0583,0.2936,0.153924,30.444,-384.904884,-384.897134,-384.89619,-384.936291,8
16594,CC1C2C1C(C)C2C,0.0848,82.02,-0.2437,0.0893,0.3329,0.200054,33.685,-313.049373,-313.040691,-313.039747,-313.081848,8
16595,CC1C2C1C(O)C2C,1.5874,74.75,-0.2421,0.0708,0.3129,0.176654,32.397,-348.974811,-348.966409,-348.965465,-349.007081,8
16596,CC1C2C1C(O)C2O,1.4262,67.52,-0.2437,0.0611,0.3048,0.153616,30.621,-384.902121,-384.89419,-384.893246,-384.933952,8
16597,CN1C2C1C(O)C2O,1.9135,64.15,-0.2269,0.053,0.2799,0.141629,29.786,-400.933187,-400.925353,-400.924408,-400.964967,8
16598,OC1C2C1C(O)C2O,0.7991,60.16,-0.241,0.0609,0.3019,0.130226,29.164,-420.827422,-420.819889,-420.818944,-420.858887,8
16599,N=C1N2CC2CC1=O,3.7801,63.17,-0.2465,-0.078,0.1684,0.108502,24.532,-378.718965,-378.712533,-378.711589,-378.74968,8
16600,N=C1NC2CC2C1=O,5.7706,64.37,-0.2414,-0.0543,0.1871,0.109093,25.013,-378.73099,-378.724558,-378.723614,-378.761516,8
16601,N=C1OC2CC2C1=O,4.7345,60.44,-0.2562,-0.0681,0.1881,0.096381,23.849,-398.607301,-398.601059,-398.600115,-398.637762,8
16602,O=C1CC2CC2C1=O,4.9289,61.96,-0.2316,-0.082,0.1496,0.10766,24.882,-382.565752,-382.559209,-382.558264,-382.596613,8
16603,O=C1CC2CN2C1=O,5.0373,58.37,-0.2438,-0.0887,0.1551,0.095765,24.009,-398.608293,-398.601827,-398.600883,-398.639348,8
16604,O=C1CC2NC2C1=O,5.5207,58.27,-0.2336,-0.0847,0.1489,0.096079,24.169,-398.602659,-398.596216,-398.595272,-398.633465,8
16605,O=C1CC2OC2C1=O,4.4623,54.71,-0.2442,-0.0959,0.1483,0.083389,23.316,-418.483318,-418.476985,-418.476041,-418.514086,8
16606,O=C1CN2CC2C1=O,3.6339,59.1,-0.2344,-0.0952,0.1391,0.09572,23.999,-398.595926,-398.589533,-398.588588,-398.626636,8
16607,O=C1NC2CC2C1=O,5.9242,59.12,-0.2379,-0.0656,0.1723,0.096968,24.126,-398.633151,-398.626835,-398.625891,-398.663645,8
16608,O=C1OC2CC2C1=O,5.2895,55.16,-0.258,-0.0837,0.1742,0.084216,22.963,-418.505647,-418.499536,-418.498592,-418.536033,8
16609,CC1=C(C)C2CC2C1,0.1309,81.73,-0.208,0.0341,0.2421,0.17738,31.164,-311.884616,-311.876572,-311.875628,-311.916511,8
16610,CC1=C(C)C2NC2C1,1.3435,78.3,-0.2145,0.0276,0.242,0.165993,30.351,-327.923589,-327.915678,-327.914734,-327.955418,8
16611,CC1=C(C)C2OC2C1,1.9419,74.03,-0.2242,0.0145,0.2387,0.153162,29.657,-347.807459,-347.799617,-347.798673,-347.839296,8
16612,CC1=CC2CC2C1=O,3.2387,71.32,-0.2354,-0.0447,0.1907,0.131135,27.022,-346.633145,-346.626019,-346.625075,-346.664461,8
16613,CC1=CC2CN2C1=O,4.0796,67.77,-0.2482,-0.0471,0.2011,0.119514,25.96,-362.679937,-362.672981,-362.672037,-362.711143,8
16614,CC1=CC2NC2C1=O,3.4189,67.61,-0.2333,-0.0531,0.1802,0.119534,26.337,-362.666033,-362.65899,-362.658046,-362.697313,8
16615,CC1=CC2OC2C1=O,3.1295,63.23,-0.2447,-0.0683,0.1764,0.106741,25.639,-382.544915,-382.53795,-382.537006,-382.576177,8
16616,NC1=NC2CC2C1=O,0.6853,64.09,-0.2286,-0.0551,0.1734,0.108919,25.936,-378.744876,-378.73824,-378.737296,-378.775344,8
16617,CC1=CC2CC2C1O,1.4232,73.0,-0.2252,0.0166,0.2419,0.15436,29.619,-347.803744,-347.796154,-347.79521,-347.835157,8
16618,CC1=CC2NC2C1O,2.2451,69.35,-0.2308,0.0093,0.2401,0.143435,28.3,-363.845255,-363.838015,-363.837071,-363.8764,8
16619,CC1=CC2OC2C1O,1.99,65.2,-0.2444,-0.0058,0.2386,0.130552,27.682,-383.726766,-383.719563,-383.718619,-383.757949,8
16620,CC1C2CC2C=C1C,0.2879,80.36,-0.2154,0.0285,0.2439,0.17776,30.866,-311.878537,-311.870719,-311.869775,-311.910092,8
16621,CC1C2NC2C=C1C,1.3504,76.88,-0.2221,0.0211,0.2432,0.166411,30.022,-327.918134,-327.910451,-327.909507,-327.949626,8
16622,CC1C2OC2C=C1C,1.9838,72.62,-0.2338,0.0071,0.2409,0.153614,29.298,-347.80222,-347.79461,-347.793666,-347.833718,8
16623,CC1C2CC2CC1=O,2.7443,70.63,-0.2381,-0.0157,0.2224,0.154467,28.563,-347.831664,-347.824312,-347.823367,-347.863145,8
16624,CC1C2CC2NC1=O,3.5171,67.53,-0.2367,0.0266,0.2633,0.144016,27.751,-363.899386,-363.892276,-363.891331,-363.930512,8
16625,CC1C2CC2OC1=N,2.8207,68.31,-0.2484,0.025,0.2735,0.143567,27.475,-363.871705,-363.864669,-363.863725,-363.902822,8
16626,CC1C2CC2OC1=O,4.0969,63.39,-0.2678,0.0088,0.2766,0.131371,26.53,-383.774206,-383.76731,-383.766366,-383.805221,8
16627,CC1C2CN2CC1=O,1.8404,67.15,-0.2285,-0.025,0.2035,0.142749,27.635,-363.86551,-363.858287,-363.857343,-363.896918,8
16628,CC1C2NC2CC1=O,3.9115,67.49,-0.2378,-0.0123,0.2256,0.143155,27.708,-363.874449,-363.867264,-363.86632,-363.905816,8
16629,CC1C2OC2CC1=O,2.9017,63.66,-0.2469,-0.0208,0.2261,0.130328,26.948,-383.757844,-383.750719,-383.749774,-383.789274,8
16630,CC1N2CC2CC1=O,1.7205,67.2,-0.2265,-0.0245,0.202,0.142593,27.739,-363.867318,-363.860093,-363.859149,-363.898681,8
16631,CN1C2CC2CC1=O,3.5675,68.74,-0.2274,0.0317,0.2591,0.143697,27.474,-363.896429,-363.88917,-363.888226,-363.927873,8
16632,CN1C2CC2NC1=O,3.7321,64.82,-0.2229,0.057,0.2799,0.132361,27.093,-379.951665,-379.94447,-379.943526,-379.983025,8
16633,CN1C2CC2OC1=O,4.6984,61.05,-0.2396,0.0532,0.2928,0.119875,25.716,-399.827973,-399.821024,-399.82008,-399.859243,8
16634,NC1C2CC2OC1=O,3.2703,59.71,-0.2443,0.0017,0.246,0.120694,25.999,-399.81599,-399.809215,-399.808271,-399.846894,8
16635,OC1C2CC2CC1=O,2.7294,63.47,-0.2518,-0.031,0.2207,0.131285,26.896,-383.755229,-383.748343,-383.747399,-383.786216,8
16636,OC1C2CC2NC1=O,3.3638,60.42,-0.2447,0.011,0.2557,0.120859,26.029,-399.822635,-399.81596,-399.815016,-399.853422,8
16637,OC1C2CC2OC1=N,2.3182,61.16,-0.2608,0.0104,0.2712,0.120194,25.96,-399.795329,-399.788647,-399.787703,-399.82621,8
16638,OC1C2CC2OC1=O,3.1042,56.39,-0.27,-0.0065,0.2635,0.107996,25.027,-419.695514,-419.688959,-419.688015,-419.726313,8
16639,OC1C2CN2CC1=O,0.9794,60.09,-0.2415,-0.041,0.2005,0.119374,26.088,-399.78676,-399.77995,-399.779006,-399.817771,8
16640,OC1C2NC2CC1=O,4.5081,60.12,-0.2346,-0.0223,0.2124,0.119696,26.418,-399.794182,-399.787224,-399.786279,-399.82563,8
16641,OC1C2OC2CC1=O,3.4285,56.49,-0.2627,-0.0353,0.2275,0.106906,25.416,-419.678038,-419.671339,-419.670394,-419.708905,8
16642,CC1CC2CC2C1=O,3.0372,70.94,-0.2326,-0.0101,0.2225,0.155033,28.405,-347.830494,-347.823133,-347.822189,-347.862092,8
16643,CC1CC2CN2C1=O,3.6987,67.44,-0.2451,-0.006,0.2392,0.143309,27.4,-363.876611,-363.8694,-363.868455,-363.908115,8
16644,CC1CC2NC2C1=O,3.3417,67.6,-0.2294,-0.0179,0.2115,0.143573,27.635,-363.869628,-363.862415,-363.861471,-363.901009,8
16645,CC1CC2OC2C1=O,2.9368,63.81,-0.2401,-0.0311,0.209,0.13078,26.834,-383.752158,-383.745045,-383.744101,-383.783517,8
16646,CC1CN2CC2C1=O,2.1951,67.62,-0.2385,-0.0232,0.2153,0.143106,27.542,-363.863656,-363.856404,-363.85546,-363.895244,8
16647,CC1OC2CC2C1=O,2.0107,64.49,-0.2426,-0.0232,0.2194,0.130154,27.224,-383.748231,-383.740998,-383.740054,-383.779907,8
16648,CN1CC2CC2C1=O,3.7031,68.98,-0.2333,0.0309,0.2642,0.144112,27.221,-363.898236,-363.890988,-363.890043,-363.929631,8
16649,CN1CC2CN2C1=O,4.6584,65.34,-0.2434,0.0339,0.2773,0.132389,26.243,-379.938489,-379.931374,-379.93043,-379.969826,8
16650,CN1CC2NC2C1=O,4.0554,65.62,-0.2321,0.0215,0.2537,0.132632,26.458,-379.934648,-379.927536,-379.926592,-379.965954,8
16651,CN1CC2OC2C1=O,3.9633,61.67,-0.2426,0.0067,0.2493,0.119788,25.729,-399.815773,-399.808742,-399.807798,-399.847062,8
16652,OC1CC2CC2C1=O,2.0587,64.25,-0.2338,-0.0221,0.2117,0.131816,26.917,-383.754433,-383.747497,-383.746552,-383.785475,8
16653,OC1CC2CN2C1=O,3.0495,60.46,-0.2558,-0.0192,0.2366,0.12007,25.806,-399.800857,-399.794123,-399.793179,-399.831761,8
16654,OC1CC2NC2C1=O,3.7365,60.7,-0.2416,-0.0311,0.2105,0.11978,26.247,-399.789718,-399.782839,-399.781895,-399.820942,8
16655,OC1CC2OC2C1=O,3.0609,57.19,-0.2501,-0.0421,0.2081,0.107091,25.416,-419.671725,-419.664938,-419.663994,-419.702969,8
16656,OC1CN2CC2C1=O,1.0079,61.05,-0.2423,-0.0361,0.2062,0.119883,26.071,-399.78706,-399.780252,-399.779308,-399.817984,8
16657,CC1C(O)CC2CN12,2.4482,70.29,-0.2231,0.0668,0.29,0.166786,29.901,-365.045771,-365.038213,-365.037269,-365.076993,8
16658,CC1C2CC2CC1O,1.4392,73.76,-0.2574,0.0706,0.328,0.178514,30.767,-349.007352,-348.999653,-348.998709,-349.038695,8
16659,CC1C2CN2CC1O,2.5489,69.99,-0.2239,0.0623,0.2863,0.167031,29.725,-365.043943,-365.036451,-365.035507,-365.075132,8
16660,CC1C2NC2CC1O,3.2007,70.2,-0.244,0.0697,0.3137,0.167852,29.184,-365.056398,-365.049162,-365.048217,-365.087369,8
16661,CC1C2OC2CC1O,2.6044,66.32,-0.2562,0.0822,0.3384,0.154908,28.599,-384.939528,-384.93232,-384.931375,-384.970536,8
16662,CC1CC2CC2C1C,0.296,80.35,-0.2572,0.0765,0.3337,0.202126,31.971,-313.07458,-313.06665,-313.065705,-313.106339,8
16663,CC1CC2CC2C1O,1.4388,73.61,-0.2548,0.066,0.3208,0.178413,30.746,-349.003273,-348.995553,-348.994609,-349.034902,8
16664,CC1CC2NC2C1O,2.919,70.03,-0.2422,0.0646,0.3069,0.167531,29.381,-365.050195,-365.042798,-365.041854,-365.081673,8
16665,CC1CC2OC2C1C,1.8343,73.36,-0.2535,0.0777,0.3311,0.177974,30.376,-349.003533,-348.995769,-348.994825,-349.035515,8
16666,CC1CC2OC2C1O,2.3926,66.2,-0.2522,0.0703,0.3225,0.154679,28.767,-384.932659,-384.925285,-384.92434,-384.964254,8
16667,CC1CN2CC2C1O,2.21,70.21,-0.2249,0.0599,0.2848,0.166852,29.732,-365.039245,-365.031684,-365.03074,-365.070719,8
16668,CC1OC2CC2C1C,1.4031,73.25,-0.2241,0.0794,0.3035,0.177751,30.714,-348.997356,-348.989558,-348.988614,-349.029083,8
16669,CC1OC2CC2C1O,1.3891,66.78,-0.2391,0.0695,0.3087,0.153725,29.641,-384.925245,-384.917485,-384.916541,-384.957225,8
16670,OC1CC2CC2C1O,2.6939,66.24,-0.2465,0.0574,0.3039,0.155187,29.434,-384.934442,-384.926981,-384.926037,-384.965707,8
16671,OC1CC2NC2C1O,3.4292,62.7,-0.2405,0.0658,0.3064,0.145132,27.11,-400.983939,-400.977331,-400.976387,-401.014296,8
16672,OC1CC2OC2C1O,2.8431,58.87,-0.2521,0.0749,0.3271,0.132147,26.584,-420.865746,-420.859157,-420.858212,-420.896136,8
16673,OC1CN2CC2C1O,1.0991,62.67,-0.2348,0.0575,0.2922,0.144023,27.942,-400.970556,-400.963475,-400.962531,-401.001484,8
16674,CC1=CC2CC1C2=O,2.5706,71.02,-0.2346,0.0065,0.2411,0.130923,26.649,-346.600778,-346.593907,-346.592963,-346.631685,8
16675,CC1=CC2NC1C2=O,3.3251,67.35,-0.2339,0.0006,0.2344,0.119554,25.889,-362.638283,-362.631522,-362.630578,-362.669139,8
16676,CC1=CC2OC1C2=O,2.6313,63.73,-0.2529,-0.005,0.2478,0.106596,25.364,-382.51599,-382.509231,-382.508287,-382.546968,8
16677,CC1C2CC(=O)C1O2,3.06,63.6,-0.2311,-0.0194,0.2118,0.13096,26.332,-383.73368,-383.7269,-383.725956,-383.764516,8
16678,CC1C2CC1C(=N)O2,3.2046,69.56,-0.2519,0.0336,0.2855,0.144186,26.662,-363.856813,-363.850128,-363.849184,-363.887383,8
16679,CC1C2CC1C(=O)C2,3.1819,71.65,-0.2304,-0.0026,0.2277,0.155442,27.54,-347.81689,-347.810003,-347.809059,-347.847671,8
16680,CC1C2CC1C(=O)N2,3.8278,68.09,-0.2367,0.0234,0.2602,0.144271,27.072,-363.87433,-363.867546,-363.866602,-363.904934,8
16681,CC1C2CC1C(=O)O2,4.5408,64.16,-0.2599,0.0154,0.2753,0.13209,25.666,-383.758402,-383.751873,-383.750929,-383.788896,8
16682,CC1C2CN1CC2=O,2.2355,67.93,-0.2169,-0.0108,0.2061,0.14388600000000001,26.677,-363.84349,-363.836773,-363.835829,-363.874111,8
16683,CN1C2CC1C(=O)C2,3.4602,68.43,-0.2172,-0.0079,0.2093,0.143147,27.004,-363.841466,-363.834645,-363.833701,-363.87218,8
16684,OC1C2CC(=O)C1N2,3.8582,60.62,-0.2281,-0.0101,0.2181,0.120153,25.741,-399.779328,-399.772755,-399.77181,-399.809897,8
16685,OC1C2CC(=O)C1O2,3.0731,56.7,-0.2311,-0.0197,0.2113,0.107326,25.116,-419.659993,-419.653477,-419.652533,-419.690568,8
16686,OC1C2CC1C(=N)O2,3.3789,62.29,-0.2504,0.0274,0.2778,0.120611,25.423,-399.780786,-399.774408,-399.773464,-399.811032,8
16687,OC1C2CC1C(=O)C2,2.1523,64.49,-0.2338,-0.0089,0.2249,0.131809,26.333,-383.741744,-383.735161,-383.734217,-383.772217,8
16688,OC1C2CC1C(=O)N2,4.1812,60.96,-0.2427,0.0201,0.2628,0.120568,25.948,-399.799562,-399.793045,-399.792101,-399.82988,8
16689,OC1C2CC1C(=O)O2,4.2798,57.05,-0.2622,0.0095,0.2717,0.108472,24.445,-419.682439,-419.676202,-419.675258,-419.712631,8
16690,CC1=CC2CC1C2O,1.3381,73.47,-0.2192,0.023,0.2422,0.154414,28.998,-347.774684,-347.767423,-347.766479,-347.805684,8
16691,CC1=CC2NC1C2O,2.1962,69.73,-0.2181,0.0115,0.2296,0.143767,27.606,-363.819836,-363.812917,-363.811973,-363.850621,8
16692,CC1=CC2OC1C2O,1.6859,65.85,-0.2365,0.0052,0.2417,0.130622,27.144,-383.696308,-383.689413,-383.688469,-383.72712,8
16693,CC1C2CC1C(C)=C2,0.2945,80.67,-0.2111,0.0274,0.2385,0.178016,30.181,-311.846501,-311.838946,-311.838001,-311.877783,8
16694,CC1C2OC1C(C)=C2,1.8888,72.89,-0.2242,0.0114,0.2356,0.153587,28.937,-347.765812,-347.758403,-347.757459,-347.797044,8
16695,CC1C2CC(C)C1O2,1.7381,73.52,-0.2396,0.0813,0.3209,0.178435,29.873,-348.98832,-348.980799,-348.979855,-349.019594,8
16696,CC1C2CC(O)C1O2,1.7728,66.48,-0.2427,0.066,0.3088,0.154806,28.667,-384.915094,-384.907826,-384.906882,-384.946129,8
16697,CC1C2CC1C(C)C2,0.0491,81.4,-0.2787,0.0943,0.3731,0.202496,31.171,-313.06888,-313.061217,-313.060273,-313.100165,8
16698,CC1C2CC1C(C)O2,1.5712,74.47,-0.2313,0.097,0.3283,0.178091,29.941,-348.989284,-348.981778,-348.980834,-349.020517,8
16699,CC1C2CC1C(O)C2,1.2352,74.29,-0.2559,0.0834,0.3392,0.179002,29.93,-348.994633,-348.987231,-348.986287,-349.025716,8
16700,CC1CC2CC1C2O,1.5452,73.76,-0.243,0.074,0.317,0.178699,30.192,-348.99256,-348.985056,-348.984112,-349.02375,8
16701,CC1CC2OC1C2O,1.6008,66.38,-0.252,0.0834,0.3354,0.155141,28.248,-384.917048,-384.910002,-384.909058,-384.947896,8
16702,CC1OC2CC1C2O,0.7394,67.14,-0.2291,0.0702,0.2994,0.154646,28.657,-384.913589,-384.906417,-384.905473,-384.944461,8
16703,OC1C2CC(O)C1O2,2.5958,59.04,-0.2373,0.0472,0.2845,0.132013,26.744,-420.846581,-420.839939,-420.838995,-420.876972,8
16704,OC1C2CC1C(O)C2,2.2861,66.92,-0.2515,0.074,0.3255,0.155392,28.749,-384.91935,-384.912217,-384.911273,-384.950178,8
16705,CC1CC2CC1C2=O,2.9171,70.98,-0.2315,-0.0017,0.2298,0.155467,27.597,-347.815782,-347.80881,-347.807866,-347.846705,8
16706,CC1CC2NC1C2=O,3.4584,67.23,-0.2411,-0.0107,0.2305,0.143862,26.96,-363.850921,-363.844032,-363.843088,-363.881802,8
16707,CC1CC2OC1C2=O,2.6516,63.68,-0.2487,-0.0149,0.2338,0.130953,26.411,-383.731433,-383.724556,-383.723612,-383.762428,8
16708,CC1OC2CC1C2=O,2.5611,64.33,-0.2261,-0.0188,0.2073,0.130781,26.455,-383.730265,-383.723454,-383.72251,-383.761073,8
16709,CN1CC2CC1C2=O,3.3056,68.38,-0.2115,-0.0078,0.2036,0.14324,26.962,-363.840242,-363.833325,-363.832381,-363.871112,8
16710,OC1CC2CC1C2=O,4.0521,64.14,-0.2329,-0.0011,0.2317,0.131822,26.386,-383.739097,-383.732387,-383.731442,-383.769808,8
16711,OC1CC2NC1C2=O,4.6195,60.45,-0.2421,-0.0114,0.2307,0.120131,25.784,-399.773169,-399.766526,-399.765582,-399.803861,8
16712,OC1CC2OC1C2=O,3.736,56.92,-0.2501,-0.0161,0.234,0.107337,25.184,-419.653378,-419.646771,-419.645827,-419.684133,8
16713,C#CC1=CC2CC2C1,0.9041,80.51,-0.2164,-0.0169,0.1996,0.131169,27.485,-309.440041,-309.433134,-309.432189,-309.470854,8
16714,C#CC1=CC2NC2C1,1.8641,76.72,-0.2231,-0.0232,0.2,0.119739,26.652,-325.477927,-325.471168,-325.470223,-325.508647,8
16715,C#CC1=CC2OC2C1,1.7049,72.32,-0.2333,-0.0354,0.1979,0.106933,25.897,-345.361167,-345.354504,-345.35356,-345.391849,8
16716,C#CC1=NC2CC2O1,1.3196,67.39,-0.2445,-0.0348,0.2096,0.095632,24.674,-361.418745,-361.41235,-361.411406,-361.449163,8
16717,N#CC1=CC2CC2C1,4.732,73.8,-0.249,-0.0415,0.2074,0.121085,25.231,-325.546303,-325.539792,-325.538848,-325.576931,8
16718,N#CC1=CC2CN2C1,3.6888,70.44,-0.2443,-0.0528,0.1915,0.109332,24.255,-341.579794,-341.57344,-341.572495,-341.610306,8
16719,N#CC1=CC2NC2C1,5.3831,69.94,-0.2547,-0.0481,0.2066,0.109594,24.441,-341.583454,-341.577081,-341.576137,-341.613993,8
16720,N#CC1=CC2OC2C1,3.9018,65.67,-0.269,-0.0609,0.2081,0.096755,23.705,-361.465433,-361.459151,-361.458207,-361.495936,8
16721,N#CC1=NC2CC2N1,5.1085,65.55,-0.2464,-0.0486,0.1978,0.097443,24.319,-357.644015,-357.63763,-357.636686,-357.674438,8
16722,N#CC1=NC2CC2O1,4.9159,61.28,-0.2727,-0.0623,0.2104,0.085198,22.712,-377.518204,-377.512153,-377.511208,-377.548441,8
16723,C#CC1CC2CC2C1,0.8015,76.03,-0.256,0.0522,0.3082,0.155275,28.69,-310.637168,-310.630005,-310.629061,-310.668214,8
16724,C#CC1CC2CC2O1,1.5157,68.78,-0.2364,0.0368,0.2731,0.130833,27.278,-346.551754,-346.544801,-346.543857,-346.58274,8
16725,C#CC1CC2OC2C1,1.8624,69.61,-0.2557,0.0497,0.3054,0.130769,27.29,-346.560678,-346.553559,-346.552615,-346.592468,8
16726,C#CC1OC2CC2O1,1.1021,61.57,-0.2425,0.0278,0.2702,0.106267,25.892,-382.467867,-382.461115,-382.46017,-382.498769,8
16727,N#CC1CC2CC2C1,4.1326,70.77,-0.2822,0.0338,0.316,0.145089,26.542,-326.74648,-326.739687,-326.738743,-326.777363,8
16728,N#CC1CC2CC2N1,3.2365,67.38,-0.2342,0.0271,0.2613,0.133476,26.066,-342.783249,-342.776526,-342.775582,-342.814083,8
16729,N#CC1CC2CC2O1,4.1609,63.63,-0.2579,0.0167,0.2746,0.120475,25.252,-362.658592,-362.651978,-362.651034,-362.689431,8
16730,N#CC1CC2CN2C1,3.2025,67.61,-0.2463,0.0267,0.273,0.133339,25.645,-342.782161,-342.7755,-342.774555,-342.812973,8
16731,N#CC1CC2NC2C1,5.4544,68.37,-0.2564,0.0361,0.2924,0.133426,25.919,-342.78515,-342.778352,-342.777407,-342.816538,8
16732,N#CC1CC2OC2C1,5.4901,63.91,-0.2755,0.0374,0.313,0.120712,24.986,-362.672177,-362.665587,-362.664643,-362.703041,8
16733,N#CC1OC2CC2O1,3.8909,56.53,-0.2654,0.0076,0.273,0.095868,23.923,-398.572435,-398.566025,-398.565081,-398.603134,8
16734,O=CC1=CC2CC2C1,3.6081,73.9,-0.2435,-0.0534,0.1901,0.131672,25.956,-346.61975,-346.613011,-346.612067,-346.650706,8
16735,O=CC1=CC2CN2C1,3.2924,70.38,-0.235,-0.0641,0.1709,0.119872,25.023,-362.65316,-362.646548,-362.645604,-362.684059,8
16736,O=CC1=CC2NC2C1,4.1804,69.77,-0.2482,-0.0589,0.1892,0.120168,25.187,-362.656871,-362.650257,-362.649313,-362.68776,8
16737,O=CC1=CC2OC2C1,3.0046,65.41,-0.2551,-0.0701,0.185,0.107337,24.452,-382.539306,-382.532779,-382.531835,-382.57017,8
16738,O=CC1=CN2CC2C1,2.7743,70.59,-0.2378,-0.0549,0.1829,0.120066,25.03,-362.656943,-362.650321,-362.649377,-362.687829,8
16739,O=CC1=NC2CC2N1,2.7948,65.49,-0.2293,-0.0666,0.1627,0.108082,25.238,-378.72441,-378.717687,-378.716743,-378.75529,8
16740,O=CC1=NC2CC2O1,4.0365,60.78,-0.2606,-0.0787,0.182,0.095688,23.585,-398.592892,-398.586512,-398.585568,-398.623641,8
16741,O=CC1CC2CC2C1,2.9804,71.26,-0.2464,-0.0176,0.2288,0.15488,27.745,-347.813468,-347.80608,-347.805136,-347.845836,8
16742,O=CC1CC2CC2O1,2.0913,63.34,-0.2388,-0.0308,0.2081,0.130596,26.156,-383.733009,-383.726074,-383.72513,-383.76447,8
16743,O=CC1CC2CN2C1,2.8055,67.15,-0.2333,-0.0285,0.2048,0.143355,26.52,-363.852695,-363.845658,-363.844713,-363.884378,8
16744,O=CC1CC2NC2C1,4.3944,67.77,-0.2349,-0.0092,0.2257,0.143707,26.846,-363.858991,-363.85185,-363.850906,-363.890902,8
16745,O=CC1CC2OC2C1,3.636,63.89,-0.2442,-0.017,0.2272,0.130878,26.061,-383.74363,-383.736599,-383.735655,-383.775444,8
16746,O=CC1OC2CC2O1,3.5387,57.68,-0.2546,-0.0415,0.2131,0.105921,24.952,-419.648292,-419.641384,-419.640439,-419.680252,8
16747,O=CN1CC2CC2C1,4.1023,69.11,-0.2389,0.0287,0.2676,0.144684,26.25,-363.886984,-363.880078,-363.879134,-363.918425,8
16748,O=CN1CC2NC2C1,5.1894,65.85,-0.2383,0.0307,0.2691,0.133159,25.448,-379.926943,-379.920156,-379.919212,-379.958503,8
16749,O=CN1CC2OC2C1,4.274,61.95,-0.2473,0.0238,0.2712,0.120307,24.676,-399.810077,-399.80338,-399.802436,-399.841614,8
16750,CN=C1CC2CC2O1,2.4939,70.66,-0.2374,0.0286,0.2661,0.142794,27.581,-363.863955,-363.856518,-363.855573,-363.896157,8
16751,CCC1=CC2CC2C1,0.2527,81.05,-0.2156,0.0279,0.2435,0.178376,30.062,-311.877009,-311.869275,-311.868331,-311.909136,8
16752,CCC1=CC2NC2C1,1.3666,77.51,-0.2221,0.0205,0.2425,0.166937,29.269,-327.915906,-327.908307,-327.907363,-327.947972,8
16753,CCC1=CC2OC2C1,2.0724,73.22,-0.2346,0.0067,0.2413,0.154122,28.552,-347.79991,-347.792396,-347.791452,-347.831958,8
16754,CCC1=NC2CC2O1,1.1996,68.46,-0.2373,0.0222,0.2595,0.143115,27.376,-363.869965,-363.862697,-363.861753,-363.901883,8
16755,COC1=NC2CC2N1,1.6073,65.62,-0.2141,0.0564,0.2705,0.131969,27.11,-379.914959,-379.907771,-379.906826,-379.946293,8
16756,OCC1=CC2CC2C1,1.5043,73.64,-0.2147,0.0298,0.2444,0.154637,28.873,-347.796374,-347.78881,-347.787866,-347.828313,8
16757,OCC1=CC2CN2C1,2.2555,70.18,-0.2123,0.0193,0.2315,0.142955,27.878,-363.832,-363.824597,-363.823653,-363.863817,8
16758,OCC1=CC2NC2C1,1.8853,69.67,-0.2278,0.0148,0.2426,0.143632,27.833,-363.836979,-363.829752,-363.828808,-363.868511,8
16759,OCC1=CC2OC2C1,2.8086,65.88,-0.2332,0.0081,0.2413,0.130373,27.372,-383.719112,-383.711766,-383.710822,-383.750925,8
16760,OCC1=NC2CC2N1,3.7813,65.37,-0.2269,0.0214,0.2483,0.131893,27.41,-379.911906,-379.904724,-379.90378,-379.943311,8
16761,OCC1=NC2CC2O1,2.9874,61.22,-0.2524,0.0118,0.2642,0.119573,25.998,-399.790481,-399.783505,-399.782561,-399.821891,8
16762,CCC1CC2CC2C1,0.2439,81.11,-0.2575,0.0807,0.3381,0.202161,31.435,-313.076974,-313.068942,-313.067998,-313.109429,8
16763,CCC1CC2CC2O1,1.3483,74.64,-0.2332,0.0874,0.3206,0.177847,30.037,-349.000578,-348.992764,-348.99182,-349.032886,8
16764,CCC1CC2OC2C1,1.7814,73.65,-0.2546,0.0898,0.3444,0.17825,29.773,-349.007592,-348.999901,-348.998957,-349.039506,8
16765,CCC1OC2CC2O1,0.8644,67.63,-0.2438,0.0937,0.3375,0.153617,28.56,-384.924071,-384.91652,-384.915576,-384.956099,8
16766,COC1CC2CC2C1,1.1516,74.47,-0.2457,0.0818,0.3275,0.178641,29.59,-348.997222,-348.989622,-348.988677,-349.028947,8
16767,COC1CC2CC2O1,0.5568,67.18,-0.2397,0.0893,0.329,0.154683,28.046,-384.926336,-384.919007,-384.918063,-384.957861,8
16768,COC1CC2CN2C1,1.6602,70.97,-0.2188,0.082,0.3009,0.167007,28.651,-365.033575,-365.026127,-365.025183,-365.065172,8
16769,COC1CC2NC2C1,2.3161,71.42,-0.2379,0.0714,0.3093,0.166921,28.97,-365.034526,-365.026863,-365.025918,-365.066919,8
16770,COC1CC2OC2C1,2.604,67.48,-0.2431,0.085,0.3281,0.154075,28.145,-384.921596,-384.91411,-384.913166,-384.953513,8
16771,OCC1CC2CC2C1,1.1307,73.72,-0.2574,0.0792,0.3366,0.178928,30.137,-348.99909,-348.991313,-348.990368,-349.031129,8
16772,OCC1CC2CC2O1,2.6487,66.65,-0.2374,0.0821,0.3195,0.155144,28.243,-384.922971,-384.915631,-384.914687,-384.954911,8
16773,OCC1CC2CN2C1,2.2412,69.97,-0.2248,0.0682,0.293,0.167534,29.059,-365.035723,-365.028178,-365.027234,-365.067579,8
16774,OCC1CC2NC2C1,2.9178,70.17,-0.2389,0.073,0.3119,0.167633,29.381,-365.044548,-365.03691,-365.035966,-365.076493,8
16775,OCC1CC2OC2C1,0.9114,66.53,-0.2522,0.0817,0.3338,0.154863,28.489,-384.93045,-384.922986,-384.922041,-384.962158,8
16776,OCC1OC2CC2O1,0.7612,60.19,-0.2292,0.071,0.3002,0.129611,27.442,-420.840579,-420.832916,-420.831972,-420.873493,8
16777,N=C1NC(=N)C2OC12,2.5689,63.02,-0.2553,-0.0264,0.2289,0.097638,24.132,-394.777541,-394.771284,-394.77034,-394.807894,8
16778,N=C1NC(=O)C2CC12,0.9822,64.45,-0.257,-0.0173,0.2397,0.10995,24.534,-378.766469,-378.760198,-378.759254,-378.796834,8
16779,N=C1NC(=O)C2CN12,1.4617,60.81,-0.2618,-0.0239,0.238,0.097991,23.629,-394.802015,-394.795882,-394.794938,-394.832284,8
16780,N=C1NC(=O)C2NC12,1.4615,61.06,-0.2555,-0.0251,0.2304,0.098335,23.816,-394.79932,-394.793158,-394.792214,-394.829611,8
16781,N=C1NC(=O)C2OC12,1.609,57.3,-0.269,-0.041,0.2281,0.085507,23.076,-414.678067,-414.671985,-414.671041,-414.70834,8
16782,N=C1NC(=O)N2CC12,2.1392,60.8,-0.2681,-0.021,0.2471,0.098123,23.591,-394.806237,-394.800098,-394.799154,-394.836519,8
16783,N=C1OC(=O)C2CC12,2.8373,60.07,-0.2777,-0.0259,0.2518,0.097232,23.403,-398.642158,-398.636063,-398.635119,-398.672436,8
16784,N=C1OC(=O)C2NC12,3.4298,56.64,-0.2734,-0.0348,0.2386,0.085552,22.702,-414.673596,-414.667604,-414.666659,-414.703812,8
16785,N=C1OC(=O)C2OC12,2.1739,52.92,-0.29,-0.0516,0.2384,0.07274,21.933,-434.551552,-434.54565,-434.544706,-434.58174,8
16786,N=C1OC(=O)N2CC12,2.6253,56.42,-0.2896,-0.0305,0.2591,0.085371,22.447,-414.680097,-414.674134,-414.67319,-414.710303,8
16787,O=C1CC(=O)C2CC12,2.7406,62.3,-0.2443,-0.0302,0.2141,0.107606,24.893,-382.578612,-382.572146,-382.571202,-382.609329,8
16788,O=C1CC(=O)C2NC12,2.9727,58.88,-0.2508,-0.037,0.2138,0.095915,24.229,-398.612764,-398.606379,-398.605434,-398.643449,8
16789,O=C1CC(=O)C2OC12,1.2277,54.99,-0.2625,-0.0504,0.2121,0.083104,23.449,-418.491235,-418.484925,-418.483981,-418.521952,8
16790,O=C1CC(=O)N2CC12,1.7793,58.3,-0.255,-0.0473,0.2076,0.09538,24.135,-398.618156,-398.61166,-398.610715,-398.649402,8
16791,O=C1NC(=O)C2CC12,2.1987,58.91,-0.2615,-0.0308,0.2307,0.097769,23.519,-398.668371,-398.662261,-398.661317,-398.69866,8
16792,O=C1NC(=O)C2NC12,2.753,55.49,-0.2666,-0.0394,0.2273,0.08609,22.838,-414.699747,-414.693729,-414.692785,-414.729985,8
16793,O=C1NC(=O)C2OC12,1.5395,51.73,-0.2802,-0.0563,0.224,0.073236,22.121,-434.576995,-434.571052,-434.570108,-434.607222,8
16794,O=C1NC(=O)N2CC12,1.8302,55.38,-0.2718,-0.0361,0.2357,0.085955,22.545,-414.707494,-414.701526,-414.700582,-414.737686,8
16795,CC1=CC(=O)C2CC12,4.1579,72.13,-0.2328,-0.0433,0.1895,0.131216,26.937,-346.633943,-346.626942,-346.625998,-346.664978,8
16796,CC1=CC(=O)C2NC12,4.3799,68.61,-0.2314,-0.051,0.1804,0.119614,26.242,-362.666693,-362.659765,-362.658821,-362.697724,8
16797,CC1=CC(=O)C2OC12,4.0216,64.44,-0.2419,-0.0657,0.1762,0.106773,25.563,-382.545447,-382.538583,-382.537639,-382.576482,8
16798,CC1=CC(=O)N2CC12,4.9909,68.42,-0.2473,-0.0471,0.2001,0.119534,25.93,-362.680186,-362.673313,-362.672369,-362.711175,8
16799,NC1=CC(=O)C2CC12,5.9141,69.95,-0.2155,-0.0175,0.198,0.12074,26.825,-362.692043,-362.68528,-362.684335,-362.722621,8
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16805,CC1=CC(O)C2OC12,2.4173,65.48,-0.2438,-0.005,0.2388,0.130466,27.77,-383.72558,-383.718316,-383.717372,-383.756886,8
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16817,CC1NC(=O)C2OC12,4.1439,61.11,-0.2437,0.0069,0.2506,0.119796,26.29,-399.821062,-399.814126,-399.813182,-399.852124,8
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16820,CC1OC(=N)C2NC12,3.7107,66.5,-0.2474,0.0181,0.2655,0.132298,26.638,-379.916605,-379.909712,-379.908767,-379.947554,8
16821,CC1OC(=N)C2OC12,3.3614,62.71,-0.2641,0.0035,0.2676,0.119512,25.849,-399.798334,-399.791535,-399.790591,-399.829252,8
16822,CC1OC(=N)N2CC12,4.2912,65.91,-0.2543,0.03,0.2843,0.131916,26.491,-379.916239,-379.909319,-379.908375,-379.94731,8
16823,CC1OC(=O)C2CC12,4.5476,64.35,-0.2607,0.0117,0.2724,0.131645,26.466,-383.781156,-383.774272,-383.773328,-383.812122,8
16824,CC1OC(=O)C2NC12,5.0902,61.06,-0.2512,0.0013,0.2525,0.120126,25.687,-399.817047,-399.810303,-399.809358,-399.847908,8
16825,CC1OC(=O)C2OC12,4.3079,57.31,-0.2652,-0.0144,0.2508,0.107324,24.91,-419.697521,-419.690865,-419.689921,-419.728355,8
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16827,CN1CC(=O)C2CC12,3.2173,68.73,-0.2167,-0.0142,0.2026,0.142751,27.682,-363.862743,-363.855546,-363.854602,-363.893995,8
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16829,OC1CC(=O)C2NC12,2.8987,60.55,-0.2418,-0.0234,0.2184,0.120112,26.228,-399.796457,-399.789654,-399.78871,-399.827558,8
16830,OC1CC(=O)C2OC12,2.8128,57.31,-0.2479,-0.0337,0.2142,0.106904,25.752,-419.673806,-419.666967,-419.666022,-419.704869,8
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16832,CC1CC(C)C2CC12,0.2757,81.05,-0.2603,0.0862,0.3465,0.201802,32.155,-313.08404,-313.075981,-313.075037,-313.11587,8
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16834,CC1CC(O)C2CC12,1.4677,73.91,-0.2526,0.0764,0.329,0.178359,30.904,-349.007255,-348.999443,-348.998499,-349.038938,8
16835,CC1CC(O)C2CN12,2.0845,70.37,-0.2284,0.0682,0.2966,0.166641,30.026,-365.043942,-365.036283,-365.035339,-365.075491,8
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16837,CC1CC(O)C2OC12,1.8764,66.37,-0.2515,0.0777,0.3292,0.154437,29.137,-384.935763,-384.928225,-384.92728,-384.967424,8
16838,CC1OC(C)C2CC12,1.325,74.61,-0.2467,0.0906,0.3374,0.177693,30.607,-349.012278,-349.004486,-349.003542,-349.043892,8
16839,CC1OC(C)C2NC12,2.6018,71.47,-0.2367,0.0755,0.3121,0.166197,29.808,-365.05168,-365.043987,-365.043042,-365.083317,8
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16842,OC1CC(O)C2NC12,2.2552,62.48,-0.2465,0.0653,0.3118,0.14414,28.363,-400.977598,-400.970355,-400.969411,-401.009063,8
16843,OC1CC(O)C2OC12,0.8479,58.89,-0.2597,0.0687,0.3284,0.13109,27.774,-420.85904,-420.851824,-420.85088,-420.890508,8
16844,N=C1OC2CC2C=C1,4.1297,69.65,-0.2363,-0.0358,0.2005,0.121075,24.926,-362.662501,-362.656176,-362.655232,-362.693013,8
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16885,CC1=CC2CC2CC1,0.2973,81.04,-0.2126,0.0294,0.242,0.179311,29.693,-311.883386,-311.876003,-311.875058,-311.914539,8
16886,CC1=CC2CC2OC1,1.0932,73.93,-0.2152,0.0209,0.2361,0.154761,28.421,-347.795453,-347.7882,-347.787256,-347.82662,8
16887,CC1=CC2NC2CC1,1.1935,77.58,-0.2169,0.0223,0.2392,0.167852,28.891,-327.925554,-327.918296,-327.917352,-327.956643,8
16888,CC1=CC2OC2CC1,1.8941,73.52,-0.2294,0.0078,0.2372,0.155068,28.135,-347.810343,-347.803171,-347.802227,-347.84141,8
16889,CC1=NC2CC2CO1,1.6982,69.59,-0.2273,0.0249,0.2522,0.143597,27.293,-363.871352,-363.864202,-363.863258,-363.902591,8
16890,CC1=CCC2CC2C1,0.2741,80.52,-0.2257,0.035,0.2606,0.17902,29.714,-311.883511,-311.876035,-311.875091,-311.914909,8
16891,CC1=CCC2OC2C1,1.8059,73.43,-0.2332,0.0299,0.2631,0.154812,28.133,-347.811619,-347.80437,-347.803426,-347.842915,8
16892,CC1=NCC2CC2O1,1.6346,69.07,-0.2389,0.0347,0.2736,0.143316,27.41,-363.869554,-363.86233,-363.861386,-363.901095,8
16893,CC1CC2CC2C=C1,0.3252,80.28,-0.2275,0.0233,0.2508,0.179169,29.626,-311.875446,-311.868065,-311.867121,-311.906761,8
16894,CC1CC2NC2C=C1,1.5531,76.68,-0.2328,0.0154,0.2482,0.167827,28.792,-327.915826,-327.908577,-327.907633,-327.947101,8
16895,CC1CC2OC2C=C1,2.0863,72.4,-0.2435,0.0022,0.2457,0.155043,28.057,-347.799339,-347.792166,-347.791222,-347.830651,8
16896,CC1OC2CC2C=C1,1.1,73.69,-0.2322,0.0141,0.2464,0.154655,28.314,-347.795117,-347.787952,-347.787008,-347.826261,8
16897,OC1CC2CC2C=C1,1.3462,72.74,-0.234,0.0181,0.252,0.155559,28.491,-347.798646,-347.791485,-347.790541,-347.829794,8
16898,OC1CC2NC2C=C1,2.5132,69.16,-0.2387,0.01,0.2486,0.144159,27.673,-363.838406,-363.831377,-363.830432,-363.869489,8
16899,OC1CC2OC2C=C1,2.9042,64.94,-0.2488,-0.0038,0.245,0.131379,26.931,-383.7214,-383.714453,-383.713509,-383.752496,8
16900,OC1CN2CC2C=C1,1.7838,69.56,-0.2177,0.01,0.2277,0.143524,27.668,-363.831183,-363.824098,-363.823153,-363.862296,8
16901,CC1CC2CC2CO1,1.2328,74.41,-0.2437,0.0828,0.3265,0.179063,29.486,-349.005457,-348.998033,-348.997089,-349.03685,8
16902,CC1CC2NC2CO1,2.4976,71.31,-0.2394,0.0717,0.3111,0.167596,28.684,-365.046919,-365.039632,-365.038688,-365.078198,8
16903,CC1CC2OC2CO1,2.3848,67.46,-0.2541,0.0854,0.3395,0.154758,27.927,-384.931615,-384.924425,-384.92348,-384.962836,8
16904,CC1CCC2CC2C1,0.2033,80.98,-0.258,0.0809,0.3389,0.203015,31.089,-313.082677,-313.074982,-313.074038,-313.114231,8
16905,CC1CCC2CC2O1,1.3101,74.63,-0.2359,0.0857,0.3216,0.178637,29.771,-349.003872,-348.996398,-348.995453,-349.035231,8
16906,CC1CCC2OC2C1,1.7962,73.95,-0.2567,0.0833,0.34,0.178955,29.457,-349.013629,-349.006191,-349.005247,-349.045021,8
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16912,OC1CCC2CN2C1,2.3716,70.55,-0.2171,0.0712,0.2882,0.1676,29.073,-365.039465,-365.032102,-365.031158,-365.07083,8
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16915,OC1COC2CC2C1,0.5452,66.49,-0.2261,0.0701,0.2963,0.155397,28.494,-384.920032,-384.912829,-384.911885,-384.951209,8
16916,N=C1OC2CC1C=C2,2.989,65.68,-0.2515,-0.0143,0.2371,0.122299,23.367,-362.673146,-362.667516,-362.666572,-362.702635,8
16917,N=C1OC2OC1C=C2,2.5532,57.95,-0.2653,-0.0279,0.2374,0.097876,22.048,-398.59207,-398.586623,-398.585679,-398.621468,8
16918,O=C1CC2CC1C=C2,2.8437,68.08,-0.2231,-0.0179,0.2052,0.133368,24.38,-346.632353,-346.626467,-346.625523,-346.662117,8
16919,O=C1CC2OC1C=C2,2.6419,60.69,-0.2295,-0.0296,0.1999,0.109036,23.049,-382.549058,-382.543352,-382.542408,-382.57874,8
16920,O=C1NC2CC1C=C2,3.5932,64.08,-0.2308,-0.0147,0.2161,0.122585,23.661,-362.692861,-362.687179,-362.686235,-362.722351,8
16921,O=C1OC2CC1C=C2,4.2681,60.36,-0.2489,-0.0246,0.2242,0.110118,22.418,-382.573991,-382.568506,-382.567562,-382.603408,8
16922,O=C1OC2OC1C=C2,3.6401,52.73,-0.2628,-0.0398,0.223,0.085656,21.118,-418.491224,-418.485917,-418.484973,-418.520555,8
16923,N=C1OC2CC1CO2,2.4089,60.88,-0.2629,0.0236,0.2865,0.122365,23.163,-399.820153,-399.81441,-399.813465,-399.849901,8
16924,N=C1OC2CCC1C2,3.1713,68.17,-0.2518,0.0345,0.2863,0.146382,24.779,-363.89686,-363.890833,-363.889889,-363.926796,8
16925,N=C1OC2CCC1O2,2.6548,60.51,-0.2638,0.0222,0.286,0.122278,23.298,-399.822038,-399.816225,-399.815281,-399.851878,8
16926,N=C1OC2CNC1C2,3.9362,64.85,-0.2354,0.0283,0.2637,0.134757,24.277,-379.929013,-379.923072,-379.922127,-379.958867,8
16927,N=C1OC2COC1C2,3.4535,61.59,-0.2544,0.0182,0.2726,0.122002,23.358,-399.809689,-399.803892,-399.802948,-399.839453,8
16928,O=C1CC2CC1CO2,2.3141,63.27,-0.2406,-0.017,0.2236,0.132918,24.475,-383.768835,-383.762732,-383.761787,-383.798976,8
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16930,O=C1CC2CCC1O2,2.6342,62.81,-0.2331,-0.0185,0.2145,0.133028,24.527,-383.772271,-383.766128,-383.765184,-383.802514,8
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16932,O=C1CC2COC1O2,3.2001,56.22,-0.2382,-0.026,0.2122,0.109097,22.873,-419.692481,-419.686623,-419.685679,-419.722471,8
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16935,O=C1NC2CCC1C2,3.8403,66.81,-0.2321,0.0332,0.2653,0.146641,25.097,-363.917786,-363.911695,-363.910751,-363.947736,8
16936,O=C1NC2COC1C2,4.3158,60.24,-0.2319,0.0179,0.2498,0.122262,23.707,-399.830665,-399.824793,-399.823849,-399.860454,8
16937,O=C1OC2CC1CO2,3.9155,55.77,-0.2701,0.005,0.2751,0.110194,22.223,-419.720723,-419.715121,-419.714176,-419.750398,8
16938,O=C1OC2CCC1C2,4.4111,62.95,-0.2586,0.0172,0.2758,0.13427,23.805,-383.798556,-383.79268,-383.791736,-383.828413,8
16939,O=C1OC2CCC1O2,3.7223,55.45,-0.2638,0.0038,0.2676,0.110102,22.349,-419.722311,-419.716645,-419.715701,-419.752074,8
16940,O=C1OC2CNC1C2,5.1851,59.59,-0.2388,0.0114,0.2502,0.122586,23.359,-399.830327,-399.824518,-399.823574,-399.860116,8
16941,O=C1OC2COC1C2,4.361,56.35,-0.2529,0.0003,0.2533,0.109863,22.415,-419.710186,-419.70453,-419.703586,-419.739885,8
16942,CC1=CC2CC1C=C2,0.3016,75.94,-0.2112,0.0045,0.2157,0.156088,26.941,-310.666194,-310.659693,-310.658748,-310.696383,8
16943,CC1=CC2OC1C=C2,1.8788,67.9,-0.2121,-0.0109,0.2012,0.131458,25.843,-346.579502,-346.573113,-346.572169,-346.609675,8
16944,CC1=CC2CC1CO2,1.798,72.03,-0.2298,0.0173,0.2471,0.156129,26.759,-347.809939,-347.803312,-347.802368,-347.840377,8
16945,CC1=CC2CCC1C2,0.2969,79.23,-0.2212,0.0317,0.2529,0.180283,28.227,-311.892228,-311.885361,-311.884417,-311.922813,8
16946,CC1=CC2CCC1O2,1.7354,71.6,-0.232,0.0213,0.2533,0.156146,26.858,-347.813501,-347.806803,-347.805858,-347.84405,8
16947,CC1=CC2COC1C2,1.3496,72.31,-0.2308,0.0183,0.2491,0.156105,26.786,-347.809943,-347.803296,-347.802352,-347.840405,8
16948,CC1=CC2COC1O2,1.7612,64.6,-0.2378,0.0083,0.246,0.131972,25.355,-383.734293,-383.727838,-383.726894,-383.764689,8
16949,CC1=CC2OCC1O2,2.1993,64.31,-0.2359,0.0071,0.243,0.131983,25.337,-383.733748,-383.727302,-383.726357,-383.764139,8
16950,CC1CC2CC1C=C2,0.211,77.83,-0.2317,0.0231,0.2547,0.180513,27.974,-311.884921,-311.878272,-311.877328,-311.915179,8
16951,CC1CC2OC1C=C2,1.5988,70.12,-0.2434,0.0118,0.2552,0.156361,26.605,-347.80588,-347.799422,-347.798478,-347.836063,8
16952,CC1OC2CC1C=C2,1.3903,70.89,-0.2344,0.0092,0.2436,0.156178,26.652,-347.806795,-347.800367,-347.799423,-347.83688,8
16953,CC1OC2OC1C=C2,1.7563,63.11,-0.243,-0.0016,0.2413,0.132038,25.224,-383.730742,-383.724525,-383.723581,-383.760724,8
16954,OC1CC2CC1C=C2,1.5691,70.42,-0.2354,0.0104,0.2458,0.157149,26.631,-347.811109,-347.804791,-347.803847,-347.841112,8
16955,OC1CC2OC1C=C2,1.9354,63.09,-0.2412,0.0135,0.2547,0.132625,25.493,-383.7293,-383.723018,-383.722074,-383.759385,8
16956,CC1CC2CC1CO2,1.6551,73.13,-0.2347,0.0807,0.3154,0.180375,27.904,-349.022167,-349.015363,-349.014419,-349.052809,8
16957,CC1CC2CCC1C2,0.1134,79.98,-0.2803,0.0775,0.3577,0.204554,29.346,-313.101343,-313.094318,-313.093374,-313.132134,8
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16959,CC1CC2COC1C2,1.575,73.13,-0.2361,0.0811,0.3172,0.180289,27.919,-349.024228,-349.01738,-349.016436,-349.054884,8
16960,CC1CC2COC1O2,1.7026,65.51,-0.251,0.083,0.334,0.156505,26.335,-384.953799,-384.947199,-384.946255,-384.984332,8
16961,CC1CC2OCC1O2,1.8738,65.51,-0.2491,0.0826,0.3318,0.15657,26.327,-384.951843,-384.945252,-384.944307,-384.982425,8
16962,CC1OC2CC1CO2,2.401,66.02,-0.2451,0.0867,0.3318,0.156408,26.329,-384.95302,-384.946489,-384.945545,-384.983471,8
16963,CC1OC2CCC1C2,1.474,73.28,-0.2327,0.083,0.3157,0.180334,27.98,-349.026661,-349.019886,-349.018942,-349.057186,8
16964,CC1OC2CCC1O2,1.7363,65.67,-0.2456,0.0846,0.3302,0.156345,26.502,-384.956671,-384.950051,-384.949107,-384.987226,8
16965,CC1OC2COC1C2,1.2458,66.44,-0.2388,0.0918,0.3306,0.156099,26.51,-384.946763,-384.940211,-384.939267,-384.977107,8
16966,OC1CC2CC1CO2,1.125,65.67,-0.2434,0.0698,0.3132,0.156682,26.817,-384.947579,-384.940947,-384.940003,-384.978156,8
16967,OC1CC2CCC1C2,1.3233,72.88,-0.2561,0.077,0.3331,0.180946,28.204,-349.027401,-349.020577,-349.019633,-349.058053,8
16968,OC1CC2CCC1O2,1.7993,65.47,-0.2502,0.0703,0.3206,0.157043,26.752,-384.952421,-384.945797,-384.944852,-384.983029,8
16969,OC1CC2COC1C2,2.436,65.73,-0.2441,0.0783,0.3224,0.157351,26.161,-384.95165,-384.945351,-384.944407,-384.981798,8
16970,OC1CC2COC1O2,1.8733,58.24,-0.2534,0.0798,0.3332,0.133444,24.64,-420.880033,-420.873954,-420.87301,-420.910082,8
16971,OC1CC2OCC1O2,2.3303,58.49,-0.2499,0.0657,0.3156,0.132939,25.168,-420.876247,-420.869894,-420.86895,-420.906583,8
16972,C1CC23CC(C=C2)C13,0.1893,76.84,-0.2158,0.0129,0.2288,0.155977,25.803,-310.561179,-310.555327,-310.554382,-310.590502,8
16973,C1CC23CC(C=C2)N13,0.7911,73.4,-0.2114,0.0063,0.2177,0.143727,25.252,-326.606562,-326.60077,-326.599826,-326.635842,8
16974,C1CC23OC(C=C2)C13,2.0397,68.87,-0.2283,-0.0076,0.2207,0.131234,24.907,-346.466033,-346.460251,-346.459306,-346.495348,8
16975,C1NC2C3OC12C=C3,1.7561,65.34,-0.2231,-0.0178,0.2053,0.119611,24.388,-362.493535,-362.487781,-362.486836,-362.522866,8
16976,C1OC23CC(C=C2)C13,1.8087,68.79,-0.2289,0.0035,0.2324,0.131774,24.505,-346.467209,-346.461531,-346.460587,-346.496446,8
16977,C1OC2C3CC12C=C3,1.823,69.09,-0.2249,0.0056,0.2305,0.131683,24.45,-346.468195,-346.46248,-346.461536,-346.497488,8
16978,C1OC2C3NC12C=C3,1.5719,65.27,-0.2236,-0.0097,0.2139,0.120032,23.918,-362.49713,-362.491491,-362.490546,-362.526378,8
16979,C1OC2C3OC12C=C3,0.5831,61.75,-0.246,-0.0201,0.2259,0.106773,23.619,-382.368954,-382.363285,-382.36234,-382.398267,8
16980,C1CC23CC(CC2)C13,0.0704,79.18,-0.2297,0.0858,0.3155,0.180577,26.875,-311.788041,-311.781918,-311.780973,-311.817689,8
16981,C1CC23CC(CO2)C13,1.4941,72.18,-0.2214,0.0828,0.3041,0.156129,25.587,-347.713955,-347.708032,-347.707087,-347.743439,8
16982,C1CC23CC(OC2)C13,1.6943,71.88,-0.2301,0.0705,0.3006,0.156467,25.406,-347.705465,-347.699576,-347.698631,-347.734974,8
16983,C1CC23CCC(O2)C13,1.6247,70.98,-0.2413,0.0881,0.3294,0.156384,25.576,-347.752689,-347.74669,-347.745746,-347.782294,8
16984,C1OC23CC(CC2)C13,1.8651,71.26,-0.2363,0.0592,0.2954,0.156464,25.56,-347.693944,-347.687999,-347.687055,-347.723505,8
16985,C1OC23CC(OC2)C13,1.117,64.2,-0.2407,0.0414,0.2821,0.132212,24.136,-383.609313,-383.603589,-383.602645,-383.638741,8
16986,C1OC23CN(CC2)C13,0.8284,67.71,-0.2222,0.0383,0.2605,0.14447,25.038,-363.711312,-363.70542,-363.704476,-363.740836,8
16987,C1OC2C3CC12CC3,1.8325,71.5,-0.2427,0.0586,0.3013,0.156425,25.461,-347.696427,-347.69046,-347.689515,-347.726028,8
16988,C1OC2C3CC12CO3,2.4076,64.32,-0.2364,0.0432,0.2797,0.132189,24.015,-383.613007,-383.607277,-383.606333,-383.642451,8
16989,C1OC2C3CC12OC3,2.3781,64.78,-0.2315,0.0518,0.2833,0.131906,24.087,-383.617363,-383.611625,-383.610681,-383.646784,8
16990,C1OC2C3CCC12N3,0.8787,68.42,-0.2279,0.0422,0.2701,0.144554,25.127,-363.725006,-363.719036,-363.718092,-363.754643,8
16991,C1OC2C3CCC12O3,0.6363,64.39,-0.248,0.0272,0.2752,0.131454,24.705,-383.600915,-383.594963,-383.594019,-383.630563,8
16992,C1C23CC=CC12CO3,1.562,68.07,-0.2241,0.0092,0.2334,0.132286,24.706,-346.549566,-346.543587,-346.542643,-346.57919,8
16993,C1C23CCC12C=CC3,0.2899,75.71,-0.2143,0.0203,0.2345,0.156314,26.262,-310.637962,-310.63172,-310.630776,-310.667773,8
16994,C1C23CCC12N=CO3,1.3083,63.12,-0.2251,0.0079,0.233,0.120823,23.762,-362.616293,-362.610489,-362.609545,-362.64578,8
16995,C1C23COC12C=CC3,1.9525,67.98,-0.222,0.0065,0.2285,0.13222,24.691,-346.549168,-346.543192,-346.542248,-346.578797,8
16996,C1CC23NC12CC=C3,1.7799,72.16,-0.2069,0.0065,0.2135,0.144841,25.587,-326.676756,-326.670632,-326.669688,-326.706482,8
16997,C1CC23OC12CC=C3,2.0441,68.31,-0.2288,0.0026,0.2314,0.131793,25.019,-346.559232,-346.553159,-346.552215,-346.588951,8
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17000,C1C23CCC12OCC3,1.3166,70.06,-0.2114,0.0823,0.2937,0.155886,26.506,-347.762067,-347.755612,-347.754668,-347.792218,8
17001,C1C23CCC12OCO3,1.1528,62.72,-0.2262,0.0714,0.2977,0.131599,25.012,-383.677625,-383.671424,-383.67048,-383.707592,8
17002,C1C23COC12CCC3,1.8431,69.86,-0.222,0.0696,0.2916,0.156178,26.296,-347.761319,-347.754987,-347.754043,-347.791293,8
17003,C1C23CCOC12CO3,1.0031,62.72,-0.2279,0.0515,0.2794,0.131612,25.009,-383.671744,-383.66549,-383.664546,-383.701875,8
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17017,O=CN1C2CC1C2=O,2.8933,60.75,-0.2565,-0.021,0.2355,0.094817,24.158,-398.551043,-398.544442,-398.543498,-398.582129,8
17018,CC1C2CC1C2C#C,0.673,79.01,-0.2527,0.0464,0.2991,0.153768,29.576,-310.584805,-310.577341,-310.576397,-310.616139,8
17019,CC1C2CC1C2C#N,4.1341,73.37,-0.304,0.0261,0.33,0.143586,27.448,-326.693383,-326.686285,-326.685341,-326.724548,8
17020,CC1C2CN1C2C#C,1.7068,75.75,-0.2296,0.0267,0.2562,0.141916,28.883,-326.608684,-326.601284,-326.600339,-326.640017,8
17021,CC1C2CN1C2C#N,4.3394,70.11,-0.2516,0.005,0.2566,0.131612,26.831,-342.714952,-342.707897,-342.706953,-342.746131,8
17022,CC1C2NC1C2C#N,2.8977,70.05,-0.2601,0.0161,0.2762,0.131871,26.839,-342.72782,-342.720793,-342.719849,-342.758955,8
17023,CC1C2OC1C2C#C,1.4651,71.23,-0.2439,0.0334,0.2773,0.128989,28.48,-346.499126,-346.491791,-346.490847,-346.530401,8
17024,CC1C2OC1C2C#N,2.4051,65.87,-0.2659,0.0114,0.2773,0.118662,26.445,-362.605696,-362.598704,-362.59776,-362.636818,8
17025,C#CC1C2CC1N2C,1.1176,76.27,-0.2198,0.0416,0.2614,0.141449,28.974,-326.60879,-326.6014,-326.600456,-326.639993,8
17026,N#CC1C2CC1N2C,3.9012,70.63,-0.2369,0.0206,0.2576,0.13118,26.904,-342.716437,-342.709398,-342.708454,-342.747481,8
17027,OC1C2CC1C2C#C,1.0803,71.45,-0.2545,0.0441,0.2986,0.13024,28.351,-346.51255,-346.505367,-346.504423,-346.543605,8
17028,OC1C2CC1C2C#N,3.3444,65.98,-0.2785,0.0236,0.3021,0.120043,26.213,-362.620836,-362.614028,-362.613084,-362.651712,8
17029,OC1C2NC1C2C#C,2.108,67.71,-0.2557,0.0327,0.2884,0.119142,27.04,-362.55073,-362.543915,-362.542971,-362.581538,8
17030,OC1C2NC1C2C#N,3.929,62.41,-0.2744,0.0107,0.2851,0.108839,24.992,-378.656989,-378.650525,-378.649581,-378.687632,8
17031,OC1C2OC1C2C#C,1.2547,63.54,-0.2584,0.0285,0.2868,0.106028,26.616,-382.427228,-382.420443,-382.419498,-382.458042,8
17032,OC1C2OC1C2C#N,2.6902,58.39,-0.2821,0.0057,0.2878,0.095619,24.623,-398.532688,-398.526238,-398.525294,-398.563349,8
17033,CC1C2CC1C2C=O,2.4265,72.98,-0.2452,-0.025,0.2202,0.153745,28.356,-347.759041,-347.751571,-347.750626,-347.790816,8
17034,CC1C2CC1N2C=O,4.09,70.93,-0.2349,0.0149,0.2498,0.142242,27.579,-363.812226,-363.804919,-363.803975,-363.843744,8
17035,CC1C2CN1C2C=O,3.3823,69.76,-0.236,-0.0335,0.2026,0.141835,27.711,-363.781922,-363.774533,-363.773589,-363.813609,8
17036,CC1C2OC1C2C=O,1.1807,65.55,-0.2426,-0.0385,0.2041,0.128927,27.357,-383.672785,-383.665413,-383.664468,-383.704562,8
17037,O=CC1C2CC1N2C,1.9256,70.22,-0.2233,-0.0308,0.1925,0.141375,27.814,-363.783023,-363.775616,-363.774672,-363.814706,8
17038,OC1C2CC1C2C=O,3.5883,65.37,-0.2509,-0.0306,0.2203,0.130148,27.177,-383.685564,-383.678381,-383.677437,-383.717098,8
17039,OC1C2CC1N2C=O,3.4445,63.5,-0.2383,0.0138,0.2522,0.118732,26.308,-399.739085,-399.732084,-399.73114,-399.7703,8
17040,OC1C2NC1C2C=O,3.6578,62.05,-0.2448,-0.0398,0.205,0.119105,25.877,-399.724328,-399.717484,-399.71654,-399.755668,8
17041,OC1C2OC1C2C=O,2.3569,58.02,-0.256,-0.0455,0.2105,0.105946,25.505,-419.600921,-419.594082,-419.593138,-419.632339,8
17042,CCC1C2CC1C2=O,3.2022,72.52,-0.2382,0.0131,0.2513,0.154089,28.668,-347.772128,-347.764585,-347.763641,-347.804196,8
17043,CCC1C2NC1C2=O,2.0104,69.7,-0.2478,0.0022,0.25,0.142567,27.934,-363.808298,-363.800846,-363.799902,-363.84021,8
17044,CCC1C2OC1C2=O,3.0167,65.6,-0.2579,-0.0119,0.2459,0.129202,27.605,-383.680886,-383.673431,-383.672487,-383.712825,8
17045,CCN1C2CC1C2=O,1.9905,70.07,-0.2466,0.0038,0.2504,0.141684,28.152,-363.805337,-363.797838,-363.796894,-363.837332,8
17046,CNC1C2OC1C2=O,2.7955,62.64,-0.2328,-0.0191,0.2137,0.118062,26.902,-399.718077,-399.710777,-399.709833,-399.749771,8
17047,COC1C2CC1C2=O,2.9317,65.65,-0.2405,0.0041,0.2446,0.130171,26.992,-383.689415,-383.682154,-383.681209,-383.721108,8
17048,COC1C2NC1C2=O,1.9953,63.01,-0.2486,-0.0056,0.2431,0.118382,26.363,-399.718553,-399.711298,-399.710354,-399.750386,8
17049,COC1C2OC1C2=O,3.1877,58.92,-0.2581,-0.0208,0.2373,0.105044,26.031,-419.589938,-419.582678,-419.581733,-419.621804,8
17050,OCC1C2CC1C2=O,4.1298,65.56,-0.2402,0.0121,0.2522,0.130645,27.354,-383.691388,-383.684061,-383.683117,-383.723312,8
17051,OCC1C2NC1C2=O,1.5954,62.47,-0.2548,-0.004,0.2508,0.119275,26.647,-399.728159,-399.720947,-399.720003,-399.759921,8
17052,OCC1C2OC1C2=O,3.5653,58.57,-0.2602,-0.0131,0.2471,0.105721,26.331,-419.600474,-419.593211,-419.592267,-419.632328,8
17053,CC1C2CC1C2CO,1.3933,76.03,-0.2606,0.0766,0.3371,0.177588,30.916,-348.943086,-348.935001,-348.934056,-348.975665,8
17054,CC1C2OC1C2CO,3.0078,68.51,-0.2354,0.0676,0.3031,0.152885,29.831,-384.858365,-384.850419,-384.849475,-384.89086,8
17055,CCC1C2CC1C2C,0.1039,82.96,-0.2853,0.0973,0.3827,0.201057,32.19,-313.023599,-313.015321,-313.014377,-313.05621,8
17056,CCC1C2CC1C2O,1.6301,75.17,-0.251,0.073,0.324,0.177502,30.999,-348.951391,-348.943417,-348.942473,-348.983668,8
17057,CCC1C2OC1C2C,1.8859,75.47,-0.2337,0.0881,0.3218,0.176326,31.163,-348.939796,-348.9316,-348.930656,-348.972332,8
17058,CCC1C2OC1C2O,1.7124,68.17,-0.2382,0.0633,0.3014,0.152836,29.867,-384.86683,-384.858937,-384.857992,-384.899069,8
17059,CCN1C2CC1C2O,2.0521,73.08,-0.1994,0.0722,0.2716,0.164868,30.66,-364.975003,-364.966997,-364.966053,-365.00746,8
17060,COC1C2CC1C2C,1.1196,76.09,-0.2456,0.0988,0.3444,0.177203,30.522,-348.943281,-348.935256,-348.934312,-348.975596,8
17061,COC1C2CC1C2O,2.0049,68.64,-0.2432,0.0777,0.3208,0.153678,29.267,-384.871402,-384.863689,-384.862744,-384.903407,8
17062,COC1C2CC1N2C,0.927,73.27,-0.2138,0.0925,0.3063,0.164881,29.944,-364.96739,-364.959438,-364.958493,-364.999596,8
17063,COC1C2NC1C2O,2.8414,65.66,-0.2366,0.0677,0.3043,0.141888,28.612,-400.90112,-400.893439,-400.892495,-400.933243,8
17064,COC1C2OC1C2C,2.743,68.82,-0.2332,0.0817,0.3149,0.152258,29.556,-384.851314,-384.843315,-384.84237,-384.883803,8
17065,COC1C2OC1C2O,2.1711,61.59,-0.2373,0.0582,0.2955,0.12876,28.263,-420.778479,-420.770784,-420.76984,-420.810674,8
17066,OCC1C2CC1C2O,1.2796,67.88,-0.2573,0.0662,0.3234,0.154225,29.679,-384.87179,-384.864084,-384.86314,-384.903834,8
17067,OCC1C2NC1C2O,3.2012,64.9,-0.2367,0.0676,0.3043,0.142632,28.968,-400.909282,-400.901601,-400.900657,-400.941406,8
17068,OCC1C2OC1C2O,0.4774,61.1,-0.2398,0.0632,0.303,0.129437,28.569,-420.786449,-420.778777,-420.777833,-420.818532,8
17069,C1CC(C1)CC2CC2,0.0659,82.6,-0.2672,0.0914,0.3586,0.201306,31.695,-313.049144,-313.040796,-313.039852,-313.082584,8
17070,C(C1CC1)C1CCO1,1.6115,75.19,-0.2387,0.0913,0.33,0.177522,29.977,-348.972268,-348.964098,-348.963154,-349.005818,8
17071,C1CC1CC2COC2,1.9228,74.82,-0.2415,0.082,0.3235,0.177584,29.848,-348.967147,-348.958911,-348.957967,-349.001083,8
17072,C1CC(C1)CN2CC2,1.0237,79.8,-0.2296,0.0902,0.3198,0.189635,30.579,-329.08282,-329.074675,-329.073731,-329.116013,8
17073,C(C1CCO1)N1CC1,1.851,72.22,-0.2301,0.0877,0.3179,0.165853,28.895,-365.006047,-364.998095,-364.997151,-365.039237,8
17074,C(C1CO1)C1CCC1,1.6712,75.37,-0.2614,0.0923,0.3537,0.177348,29.96,-348.972057,-348.963953,-348.963009,-349.005406,8
17075,C(C1CO1)C1CCO1,2.4394,68.46,-0.2451,0.0783,0.3234,0.153579,28.241,-384.895493,-384.887534,-384.88659,-384.929098,8
17076,C(C1CO1)C1COC1,3.1392,67.62,-0.2405,0.0809,0.3215,0.153726,28.071,-384.889939,-384.881983,-384.881039,-384.923644,8
17077,C1CN1CC2COC2,2.6501,72.12,-0.2386,0.0857,0.3243,0.165978,28.681,-365.001037,-364.993039,-364.992094,-365.034668,8
17078,C1CC(C1)OC2CC2,0.9809,75.79,-0.2367,0.0827,0.3194,0.177041,30.323,-348.969268,-348.961221,-348.960277,-349.002462,8
17079,C1CC1OC2COC2,2.1332,68.22,-0.2454,0.0746,0.32,0.153135,28.563,-384.885082,-384.877158,-384.876214,-384.918537,8
17080,C1CC1N=C2CCO2,2.0896,74.64,-0.2281,0.0297,0.2578,0.142649,27.655,-363.842231,-363.834688,-363.833744,-363.87478,8
17081,C#CC1=CC2CC1C2,0.8689,80.26,-0.2144,-0.0228,0.1916,0.131689,26.503,-309.408594,-309.402082,-309.401138,-309.439006,8
17082,C#CC1=CC2CC1O2,1.6854,72.34,-0.2274,-0.0366,0.1908,0.10733,25.217,-345.323522,-345.317176,-345.316232,-345.353864,8
17083,N#CC1=CC2CC1C2,4.703,73.37,-0.2485,-0.0482,0.2003,0.12168,24.203,-325.514376,-325.508272,-325.507327,-325.544604,8
17084,N#CC1=CC2CC1N2,5.0658,69.55,-0.2507,-0.0541,0.1966,0.110101,23.508,-341.545202,-341.539199,-341.538255,-341.575376,8
17085,N#CC1=CC2CC1O2,4.2024,65.61,-0.2612,-0.063,0.1982,0.097237,22.96,-361.427474,-361.421526,-361.420582,-361.457632,8
17086,C#CC1CC2CC1C2,0.8107,77.07,-0.253,0.0553,0.3082,0.155865,27.614,-310.627649,-310.620896,-310.619952,-310.658295,8
17087,C#CC1CC2CC1O2,1.969,69.82,-0.2434,0.0498,0.2931,0.131425,26.394,-346.546309,-346.539687,-346.538743,-346.57694,8
17088,C#CC1OC2CC1C2,1.7971,69.97,-0.2455,0.0347,0.2802,0.131365,26.28,-346.542511,-346.53598,-346.535035,-346.57299,8
17089,N#CC1CC2CC1C2,4.2286,71.69,-0.3047,0.0356,0.3403,0.145719,25.455,-326.736789,-326.730414,-326.72947,-326.767259,8
17090,N#CC1CC2CC1O2,5.1338,64.54,-0.2682,0.0289,0.2971,0.121256,24.236,-362.654541,-362.6483,-362.647356,-362.684982,8
17091,N#CC1CC2CN1C2,4.7431,68.12,-0.2522,0.0195,0.2716,0.13398,24.625,-342.760541,-342.754326,-342.753381,-342.790836,8
17092,N#CC1CN2CC1C2,3.579,68.29,-0.2476,0.0286,0.2762,0.134143,24.56,-342.763211,-342.756991,-342.756047,-342.793562,8
17093,N#CC1NC2CC1C2,4.9428,68.18,-0.2465,0.029,0.2756,0.134008,24.961,-342.770066,-342.763785,-342.762841,-342.80045,8
17094,N#CC1OC2CC1C2,4.5637,64.65,-0.2692,0.0137,0.2829,0.121053,24.23,-362.648976,-362.642795,-362.641851,-362.679289,8
17095,O=CC1=CC2CC1C2,3.5491,73.15,-0.2463,-0.0583,0.188,0.132231,24.935,-346.58741,-346.581048,-346.580104,-346.618024,8
17096,O=CC1=CC2CC1O2,3.4913,64.97,-0.253,-0.0718,0.1812,0.107763,23.743,-382.500188,-382.493945,-382.493001,-382.530804,8
17097,O=CC1CC2CC1C2,3.0819,72.06,-0.2438,-0.0189,0.2249,0.155836,26.46,-347.804428,-347.797661,-347.796717,-347.835729,8
17098,O=CC1CC2CC1O2,3.2777,64.7,-0.2435,-0.0221,0.2214,0.13157,25.181,-383.725496,-383.718903,-383.717958,-383.756607,8
17099,O=CC1CC2CN1C2,2.4444,67.46,-0.2417,-0.0276,0.2141,0.144039,25.516,-363.832437,-363.825839,-363.824895,-363.863583,8
17100,O=CC1OC2CC1C2,3.4521,64.57,-0.2429,-0.0277,0.2152,0.131352,24.997,-383.719539,-383.71306,-383.712116,-383.750361,8
17101,O=CN1CC2CC1C2,4.4032,70.08,-0.2318,0.0392,0.271,0.144852,25.415,-363.870442,-363.863822,-363.862878,-363.9028,8
17102,CN=C1OC2CC1C2,2.5133,71.39,-0.2421,0.0359,0.278,0.143857,26.406,-363.850781,-363.843825,-363.84288,-363.882411,8
17103,CCC1=CC2CC1C2,0.2491,80.6,-0.2122,0.0237,0.2359,0.178784,29.138,-311.844999,-311.837644,-311.8367,-311.876683,8
17104,CCC1=CC2CC1O2,1.9436,72.56,-0.2244,0.0082,0.2326,0.154529,27.857,-347.760797,-347.753592,-347.752648,-347.792484,8
17105,OCC1=CC2CC1C2,1.5242,73.39,-0.2109,0.0265,0.2374,0.155054,27.93,-347.763645,-347.756437,-347.755493,-347.795266,8
17106,OCC1=CC2CC1O2,0.6885,65.16,-0.2313,0.0025,0.2338,0.13114,26.466,-383.68086,-383.67397,-383.673025,-383.712152,8
17107,CCC1CC2CC1C2,0.0648,81.38,-0.289,0.0899,0.3788,0.203167,30.177,-313.068769,-313.061285,-313.06034,-313.100336,8
17108,CCC1CC2CC1O2,1.6007,73.98,-0.2419,0.0918,0.3337,0.178816,28.938,-348.990522,-348.983189,-348.982245,-349.022027,8
17109,CCC1OC2CC1C2,1.5022,74.56,-0.2347,0.0947,0.3295,0.178852,28.895,-348.989908,-348.982635,-348.981691,-349.021345,8
17110,COC1CC2CC1C2,0.9582,74.95,-0.2443,0.0926,0.3369,0.179197,28.543,-348.986247,-348.979012,-348.978067,-349.017611,8
17111,COC1CC2CC1O2,2.548,67.55,-0.2387,0.0893,0.328,0.154746,27.32,-384.903425,-384.89632,-384.895376,-384.934791,8
17112,COC1OC2CC1C2,0.8451,67.87,-0.2465,0.0996,0.3461,0.155145,27.127,-384.913766,-384.906761,-384.905817,-384.944986,8
17113,OCC1CC2CC1C2,1.2978,74.31,-0.2612,0.0795,0.3407,0.179775,28.878,-348.989419,-348.982163,-348.981219,-349.020835,8
17114,OCC1CC2CC1O2,0.7295,66.86,-0.2436,0.0776,0.3212,0.155471,27.63,-384.911294,-384.904184,-384.90324,-384.942647,8
17115,OCC1OC2CC1C2,2.7941,67.06,-0.2432,0.0825,0.3257,0.155925,27.191,-384.912006,-384.905187,-384.904243,-384.943033,8
17116,N=C1CC(O1)C1CC1,3.0677,70.84,-0.2578,0.0321,0.2899,0.142821,27.813,-363.851576,-363.844164,-363.84322,-363.883791,8
17117,N=C1CC(O1)C1CN1,2.3512,65.93,-0.2536,0.0198,0.2734,0.131796,26.649,-379.890808,-379.883632,-379.882688,-379.922748,8
17118,N=C1CC(O1)C1CO1,3.418,62.48,-0.2645,0.0269,0.2914,0.118982,25.85,-399.771385,-399.76434,-399.763396,-399.803227,8
17119,C1CC1C2CC(=O)C2,2.942,72.86,-0.2379,-0.0163,0.2215,0.153057,29.226,-347.800185,-347.792414,-347.79147,-347.832964,8
17120,O=C1CC(C1)C1CO1,3.6025,65.04,-0.2428,-0.0173,0.2255,0.129444,27.221,-383.722958,-383.715588,-383.714644,-383.755161,8
17121,C1CN1C2CC(=O)C2,3.4266,70.05,-0.24,-0.0175,0.2225,0.141142,28.243,-363.835588,-363.828023,-363.827078,-363.868062,8
17122,O=C1CC(N1)C1CC1,3.9604,69.81,-0.2444,0.04,0.2844,0.142712,28.39,-363.873466,-363.865847,-363.864903,-363.905992,8
17123,O=C1CC(N1)C1CN1,3.4503,65.25,-0.2496,0.0212,0.2708,0.131886,27.039,-379.912392,-379.905131,-379.904187,-379.944337,8
17124,O=C1CC(N1)C1CO1,4.6375,61.85,-0.2509,0.0325,0.2834,0.118887,26.425,-399.792642,-399.785374,-399.784429,-399.824848,8
17125,O=C1CC(O1)C1CC1,4.348,65.6,-0.2697,0.0144,0.2841,0.130801,26.803,-383.75649,-383.749254,-383.74831,-383.788561,8
17126,O=C1CC(O1)C1CN1,3.3642,60.95,-0.2577,0.001,0.2587,0.119762,25.638,-399.795456,-399.788446,-399.787502,-399.827293,8
17127,O=C1CC(O1)C1CO1,4.3577,57.47,-0.2779,0.0085,0.2864,0.107015,24.806,-419.676333,-419.669475,-419.66853,-419.708024,8
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17202,OC1C2OC1C21CO1,2.0828,57.76,-0.2591,0.0534,0.3125,0.106269,25.101,-419.562164,-419.555806,-419.554862,-419.592452,8
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17205,C1CC11CC2OCC12,1.7187,71.38,-0.239,0.0733,0.3123,0.154702,27.028,-347.751229,-347.744395,-347.743451,-347.782251,8
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17207,C1CC11OC2CCC12,1.5904,71.51,-0.2225,0.0757,0.2982,0.154261,27.401,-347.754218,-347.74731,-347.746365,-347.785347,8
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17214,C1OC11CC2OCC12,0.7022,63.98,-0.2505,0.0587,0.3093,0.130603,25.453,-383.675965,-383.669377,-383.668432,-383.706837,8
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17216,C#CC12CC3CC1C23,0.9814,76.21,-0.2306,0.0423,0.2729,0.131068,26.59,-309.385702,-309.379183,-309.378239,-309.415988,8
17217,C#CC12CC3CC1N23,1.8483,72.27,-0.2399,0.0229,0.2628,0.119569,25.604,-325.433382,-325.426981,-325.426037,-325.463609,8
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17219,C#CC12CC3OC1C23,1.4033,68.63,-0.2284,0.0319,0.2602,0.106645,25.268,-345.298267,-345.29195,-345.291006,-345.328461,8
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17349,CC1CN1C1CC1O,3.0662,72.69,-0.223,0.0818,0.3048,0.164589,31.459,-365.009951,-365.001661,-365.000717,-365.042768,8
17350,CC1NC1C1CN1C,2.4605,76.76,-0.2183,0.0716,0.29,0.176709,32.253,-345.123912,-345.11514,-345.114196,-345.157846,8
17351,CC1NC1C1NC1C,0.0036,76.44,-0.2347,0.0737,0.3084,0.177213,32.418,-345.136283,-345.127462,-345.126518,-345.170236,8
17352,CC1NC1C1OC1C,1.7503,72.9,-0.248,0.071,0.319,0.164447,31.66,-365.019944,-365.011241,-365.010297,-365.053804,8
17353,CC1OC1C1CC1O,3.0897,69.01,-0.2496,0.0751,0.3248,0.152173,31.214,-384.899539,-384.891059,-384.890115,-384.932897,8
17354,CC1OC1C1CN1C,2.2253,73.26,-0.2274,0.0851,0.3125,0.164016,31.477,-365.007919,-364.999291,-364.998347,-365.041475,8
17355,CC1OC1C1OC1C,0.0026,69.38,-0.2604,0.0734,0.3338,0.151606,30.931,-384.902855,-384.894226,-384.893281,-384.936785,8
17356,CN1CC1C1CC1O,0.6807,71.78,-0.2242,0.0749,0.2992,0.164507,31.81,-365.000098,-364.991549,-364.990605,-365.033593,8
17357,CN1CC1C1CN1C,0.0001,76.94,-0.211,0.0929,0.304,0.176262,32.124,-345.111581,-345.102847,-345.101903,-345.145233,8
17358,OC1CC1C1CC1O,0.0014,68.98,-0.2377,0.0845,0.3222,0.152733,31.487,-384.894265,-384.885908,-384.884964,-384.927326,8
17359,CC(=O)C1CC2CC12,2.7382,71.31,-0.2308,-0.0083,0.2224,0.153214,29.257,-347.795955,-347.788073,-347.787129,-347.828733,8
17360,CC(=O)C1CC2CN12,1.3027,67.76,-0.2392,-0.0213,0.2179,0.14152,28.424,-363.832658,-363.824899,-363.823955,-363.865336,8
17361,CC(=O)C1CC2NC12,3.5494,68.34,-0.2265,-0.0055,0.221,0.142046,28.4,-363.831667,-363.824103,-363.823159,-363.863928,8
17362,CC(=O)C1CC2OC12,2.9428,64.5,-0.2375,-0.0138,0.2236,0.129076,27.742,-383.715734,-383.708194,-383.70725,-383.748052,8
17363,CC(=O)C1CN2CC12,2.6246,67.59,-0.2323,-0.0181,0.2142,0.141706,28.256,-363.832194,-363.824454,-363.82351,-363.864991,8
17364,CC(=O)C1OC2CC12,3.6852,64.41,-0.2396,-0.0182,0.2214,0.128704,27.848,-383.707593,-383.699943,-383.698999,-383.740106,8
17365,CC(=O)N1CC2CC12,3.7545,69.77,-0.2275,0.0311,0.2586,0.141867,28.377,-363.855233,-363.847439,-363.846495,-363.887893,8
17366,NC(=O)C1CC2CC12,3.4327,67.61,-0.2357,0.0303,0.2661,0.142866,28.955,-363.86508,-363.857345,-363.856401,-363.898024,8
17367,NC(=O)C1CC2CN12,2.265,63.62,-0.2387,0.0233,0.262,0.131518,27.883,-379.905741,-379.898303,-379.897359,-379.937873,8
17368,NC(=O)C1CC2NC12,4.5362,64.58,-0.2273,0.0346,0.2619,0.132362,27.416,-379.908898,-379.901737,-379.900793,-379.940766,8
17369,NC(=O)C1CC2OC12,3.1909,60.63,-0.2374,0.0252,0.2626,0.119461,26.803,-399.791741,-399.784655,-399.783711,-399.82343,8
17370,NC(=O)C1OC2CC12,4.9989,60.56,-0.2399,0.0152,0.2551,0.118751,27.381,-399.776494,-399.769149,-399.768205,-399.808707,8
17371,NC(=O)N1CC2CC12,3.5264,65.26,-0.2298,0.0525,0.2823,0.13193,27.58,-379.918411,-379.911175,-379.910231,-379.949988,8
17372,[O-]C(=O)C1[NH2+]C2CC12,5.2278,60.03,-0.249,0.0155,0.2645,0.120352,25.48,-399.784145,-399.777467,-399.776523,-399.815286,8
17373,CC(C)C1CC2CC12,0.2251,81.34,-0.2485,0.0847,0.3332,0.200431,32.926,-313.048782,-313.04031,-313.039366,-313.081403,8
17374,CC(C)C1CC2OC12,1.696,74.21,-0.2496,0.078,0.3276,0.176116,31.448,-348.972243,-348.963972,-348.963028,-349.004815,8
17375,CC(C)C1OC2CC12,1.5622,74.32,-0.2322,0.0798,0.3119,0.176202,31.52,-348.968027,-348.959773,-348.958828,-349.00054,8
17376,CC(O)C1CC2CC12,1.5643,74.27,-0.2445,0.0724,0.3169,0.176812,31.796,-348.973636,-348.965352,-348.964408,-349.006178,8
17377,CC(O)C1CC2CN12,0.1552,70.37,-0.2282,0.0708,0.299,0.165598,30.765,-365.010681,-365.002634,-365.00169,-365.042968,8
17378,CC(O)C1CC2NC12,2.4382,71.1,-0.2249,0.0724,0.2973,0.165394,31.027,-365.013109,-365.004985,-365.004041,-365.04549,8
17379,CC(O)C1CC2OC12,1.5649,67.27,-0.2492,0.0712,0.3204,0.15254,30.287,-384.897511,-384.889453,-384.888509,-384.929925,8
17380,CC(O)C1CN2CC12,1.7079,70.42,-0.2291,0.0637,0.2928,0.165312,30.808,-365.010549,-365.002407,-365.001463,-365.043072,8
17381,CC(O)C1OC2CC12,1.1004,67.27,-0.2364,0.0665,0.3029,0.152748,30.265,-384.891641,-384.883677,-384.882732,-384.923887,8
17382,C1C2CC3(CCC3)C12,0.2208,78.35,-0.2455,0.0921,0.3376,0.17855,28.667,-311.829213,-311.822135,-311.821191,-311.86028,8
17383,C1C2CC3(CCO3)C12,1.7108,71.41,-0.2374,0.0787,0.3161,0.154726,27.01,-347.757539,-347.750593,-347.749648,-347.789002,8
17384,C1C2CC3(COC3)C12,2.0315,70.8,-0.2422,0.0736,0.3159,0.154756,26.838,-347.747579,-347.740627,-347.739682,-347.779074,8
17385,C1C2CC3(COC3)N12,2.6014,67.16,-0.2411,0.0652,0.3063,0.143062,26.033,-363.787682,-363.780887,-363.779943,-363.818902,8
17386,C1C2N1CC21CCC1,1.689,74.48,-0.2266,0.0769,0.3035,0.167092,27.67,-327.866109,-327.859185,-327.858241,-327.897089,8
17387,C1C2N1CC21CCO1,2.8747,67.47,-0.2305,0.0723,0.3028,0.143042,26.139,-363.791605,-363.784828,-363.783884,-363.822755,8
17388,C1C2N1CC21COC1,1.0148,67.07,-0.2387,0.061,0.2997,0.143254,25.862,-363.783849,-363.777058,-363.776114,-363.81516,8
17389,C1C2OC3(CCC3)C12,1.5335,71.19,-0.2301,0.0784,0.3085,0.154378,27.277,-347.75197,-347.745176,-347.744232,-347.78275,8
17390,C1C2OC3(COC3)C12,2.4323,63.79,-0.2429,0.07,0.3129,0.1305,25.498,-383.667466,-383.660816,-383.659872,-383.698455,8
17391,C1CC2(C1)CC1NC21,1.5486,75.12,-0.2242,0.0859,0.3102,0.167049,27.965,-327.867405,-327.860425,-327.859481,-327.89845,8
17392,C1CC2(C1)CC1OC21,1.8183,71.04,-0.2486,0.0833,0.3318,0.154257,27.24,-347.751232,-347.744327,-347.743383,-347.78228,8
17393,C1CC2(CC3NC23)O1,0.8365,67.81,-0.2301,0.0699,0.3,0.14321,26.358,-363.79328,-363.786489,-363.785545,-363.824399,8
17394,C1CC2(CC3OC23)O1,0.7997,63.78,-0.2393,0.0706,0.3099,0.130438,25.606,-383.676059,-383.669356,-383.668412,-383.707153,8
17395,C1OCC11CC2NC12,2.7922,67.56,-0.2337,0.0729,0.3066,0.143348,26.097,-363.785436,-363.778622,-363.777678,-363.816751,8
17396,C1OCC11CC2OC12,2.201,63.56,-0.2467,0.0702,0.3169,0.130527,25.376,-383.668322,-383.661592,-383.660648,-383.699602,8
17397,CC1CC11CC2CC12,0.1814,79.17,-0.2357,0.0994,0.3351,0.177354,30.338,-311.827924,-311.820274,-311.81933,-311.8595,8
17398,CC1CC11CC2NC12,1.4994,75.95,-0.2214,0.0847,0.306,0.165935,29.576,-327.864864,-327.857351,-327.856407,-327.896354,8
17399,CC1CC11CC2OC12,1.7587,71.89,-0.246,0.0921,0.3381,0.153188,28.825,-347.748872,-347.741456,-347.740512,-347.780332,8
17400,CC1CC11CN2CC12,1.7298,75.39,-0.2228,0.0827,0.3055,0.165867,29.348,-327.86467,-327.857176,-327.856232,-327.896143,8
17401,CC1CC11OC2CC12,1.4951,72.17,-0.2236,0.0803,0.3039,0.152994,29.009,-347.74419,-347.736761,-347.735817,-347.775597,8
17402,CC1NC11CC2NC12,2.0075,72.48,-0.2273,0.0757,0.303,0.154556,28.795,-343.909081,-343.90171,-343.900765,-343.940477,8
17403,CC1NC11CC2OC12,1.0549,68.49,-0.2408,0.0749,0.3158,0.141769,28.047,-363.792541,-363.785265,-363.78432,-363.823909,8
17404,CC1NC11CN2CC12,2.2922,72.04,-0.2215,0.0726,0.2941,0.154455,28.575,-343.908929,-343.901568,-343.900624,-343.940334,8
17405,CC1OC11CC2CC12,1.6575,71.93,-0.2482,0.0867,0.3349,0.153248,28.833,-347.758708,-347.751299,-347.750355,-347.790135,8
17406,CC1OC11CC2NC12,1.284,68.55,-0.2331,0.0718,0.3048,0.141776,28.105,-363.794681,-363.787396,-363.786452,-363.826035,8
17407,CC1OC11CC2OC12,0.6128,64.58,-0.2524,0.0746,0.327,0.128972,27.357,-383.677388,-383.670195,-383.669251,-383.708722,8
17408,CC1OC11CN2CC12,2.5749,68.28,-0.2346,0.0788,0.3134,0.141615,27.896,-363.794034,-363.786767,-363.785822,-363.825375,8
17409,CN1CC11CC2NC12,2.0674,72.63,-0.2225,0.0794,0.3019,0.154337,28.514,-343.89858,-343.891308,-343.890364,-343.929788,8
17410,CN1CC11CC2OC12,2.5207,68.58,-0.2285,0.0858,0.3142,0.14151,27.798,-363.781906,-363.77471,-363.773766,-363.813117,8
17411,OC1CC11CC2CC12,1.4954,71.84,-0.231,0.0733,0.3043,0.153899,29.016,-347.748906,-347.74159,-347.740646,-347.780161,8
17412,OC1CC11CC2CN12,1.1059,68.39,-0.2301,0.0723,0.3024,0.142112,28.216,-363.788698,-363.781505,-363.780561,-363.81982,8
17413,OC1CC11CC2NC12,2.3146,68.93,-0.222,0.0765,0.2985,0.142369,28.308,-363.78521,-363.77801,-363.777066,-363.816399,8
17414,OC1CC11CC2OC12,2.7398,64.86,-0.2462,0.0717,0.318,0.129589,27.563,-383.669186,-383.662072,-383.661128,-383.700369,8
17415,OC1CC11CN2CC12,2.5652,68.38,-0.2238,0.0727,0.2965,0.14233,28.066,-363.785597,-363.778426,-363.777482,-363.81677,8
17416,OC1CC11OC2CC12,2.7909,64.65,-0.2371,0.0613,0.2984,0.129547,27.606,-383.664529,-383.657508,-383.656564,-383.695494,8
17417,CC12CC3C(C13)C2=O,3.3394,68.09,-0.2319,0.0114,0.2432,0.130557,26.568,-346.581078,-346.574276,-346.573332,-346.611757,8
17418,CC12CC3C(N13)C2=O,2.8063,64.85,-0.2448,-0.0116,0.2332,0.119039,25.601,-362.629092,-362.62241,-362.621466,-362.659709,8
17419,CC12CC3C1N3C2=O,4.2372,64.0,-0.2441,0.0045,0.2486,0.118883,25.669,-362.62629,-362.61962,-362.618675,-362.656884,8
17420,CC12CN3C(C13)C2=O,2.412,64.39,-0.2328,-0.0068,0.2261,0.118797,25.654,-362.614712,-362.608035,-362.607091,-362.645325,8
17421,CC12OC3C(C13)C2=O,3.2945,60.74,-0.2276,-0.0021,0.2255,0.105991,25.324,-382.492194,-382.485609,-382.484665,-382.522722,8
17422,OC12CC3C(C13)C2=O,2.7413,60.93,-0.2434,0.0041,0.2474,0.107359,25.01,-382.507699,-382.501423,-382.500478,-382.537782,8
17423,OC12CC3C1N3C2=N,1.6805,62.16,-0.2579,0.0151,0.273,0.107915,25.036,-378.654738,-378.648431,-378.647486,-378.684844,8
17424,OC12CC3C1N3C2=O,2.9641,56.98,-0.2525,-0.003,0.2495,0.09551,24.243,-398.551631,-398.545399,-398.544455,-398.581763,8
17425,OC12CN3C(C13)C2=O,1.2406,57.51,-0.2427,-0.0147,0.228,0.095601,24.047,-398.54115,-398.535008,-398.534064,-398.571165,8
17426,CC12CC3C(C13)C2O,1.5935,70.5,-0.248,0.0788,0.3269,0.154104,28.896,-347.759521,-347.752329,-347.751385,-347.79032,8
17427,CC12CC3C(C1O)N23,1.6569,66.73,-0.2497,0.0637,0.3134,0.142596,27.966,-363.809773,-363.802662,-363.801718,-363.840583,8
17428,CC12CN3C(C13)C2O,1.132,66.67,-0.2385,0.068,0.3064,0.142359,28.016,-363.796259,-363.789159,-363.788215,-363.827046,8
17429,CC12OC3C(C13)C2O,2.0806,63.0,-0.2369,0.0794,0.3162,0.130292,26.995,-383.68057,-383.673832,-383.672888,-383.711015,8
17430,CC1C2C3CC1(C)C23,0.2712,77.96,-0.241,0.0902,0.3312,0.177352,30.234,-311.829224,-311.821719,-311.820775,-311.860312,8
17431,CC1C2C3CC1(C)N23,1.7116,74.06,-0.2376,0.0811,0.3187,0.166017,29.234,-327.881976,-327.874565,-327.873621,-327.91307,8
17432,CC1C2C3CC1(O)C23,1.0865,70.48,-0.2356,0.0718,0.3073,0.153525,29.218,-347.754157,-347.746769,-347.745825,-347.7853,8
17433,CC1C2C3N2CC13C,1.9533,74.04,-0.2309,0.0806,0.3116,0.165715,29.323,-327.867142,-327.859731,-327.858787,-327.898234,8
17434,CC1C2C3N2CC13O,2.3406,66.69,-0.2276,0.0605,0.2881,0.141547,28.395,-363.791494,-363.78396,-363.783016,-363.823989,8
17435,CC1C2C3OC1(C)C23,1.5739,70.48,-0.2265,0.0842,0.3107,0.153034,28.89,-347.748816,-347.741535,-347.740591,-347.779737,8
17436,CC1N2C3CC1(C)C23,1.7925,74.11,-0.2296,0.0836,0.3132,0.16573,29.328,-327.869677,-327.862286,-327.861342,-327.900728,8
17437,CC1N2C3CC1(O)C23,2.2913,66.94,-0.2328,0.0658,0.2985,0.142266,28.054,-363.795869,-363.788836,-363.787891,-363.826568,8
17438,OC1C2C3CC1(O)C23,1.5738,63.5,-0.2446,0.0717,0.3163,0.130733,27.519,-383.685171,-383.678392,-383.677448,-383.715527,8
17439,OC1C2C3N2CC13O,1.6788,59.52,-0.2412,0.0609,0.3021,0.118911,26.683,-399.720714,-399.714011,-399.713067,-399.751097,8
17440,CC12CC1C1C(O)C21,1.4202,71.5,-0.2008,0.0751,0.2759,0.153227,29.886,-347.725352,-347.717856,-347.716912,-347.756486,8
17441,CC12CN1C1C(O)C21,1.2259,68.02,-0.2181,0.0627,0.2808,0.141554,28.97,-363.765834,-363.758512,-363.757568,-363.79683,8
17442,CC12NC1C1C(O)C21,3.7107,67.68,-0.2116,0.0674,0.279,0.142309,28.203,-363.775064,-363.768117,-363.767173,-363.805695,8
17443,CC12OC1C1C(O)C21,3.2047,63.65,-0.2334,0.0523,0.2858,0.129479,27.784,-383.660333,-383.653402,-383.652458,-383.690975,8
17444,CC1C2C1C1(C)CN21,1.6224,75.38,-0.2134,0.0769,0.2903,0.164815,30.467,-327.846935,-327.839217,-327.838273,-327.878271,8
17445,CC1C2C3CC3(C)C12,0.1491,78.74,-0.2522,0.0959,0.3481,0.177503,30.606,-311.831876,-311.824209,-311.823265,-311.863158,8
17446,CC1C2C3CC3(C)N12,1.6089,75.13,-0.2213,0.089,0.3102,0.165531,29.938,-327.868929,-327.861374,-327.86043,-327.900082,8
17447,CC1C2C3CC3(O)C12,1.2612,71.49,-0.2459,0.0781,0.3239,0.153763,29.509,-347.755364,-347.747894,-347.74695,-347.786535,8
17448,CC1C2C3NC3(C)C12,1.6446,74.6,-0.2475,0.094,0.3414,0.166202,29.768,-327.87447,-327.86694,-327.865996,-327.905687,8
17449,CC1C2C3OC3(C)C12,2.0159,70.71,-0.2402,0.0845,0.3247,0.15308,29.306,-347.754309,-347.746809,-347.745865,-347.785555,8
17450,CC1C2N1C1CC21C,1.4881,75.67,-0.2139,0.0747,0.2886,0.164766,30.49,-327.847861,-327.840113,-327.839169,-327.879246,8
17451,CC1C2N1C1CC21O,2.5409,68.23,-0.2182,0.0697,0.2879,0.141144,29.311,-363.768531,-363.76112,-363.760175,-363.799565,8
17452,CN1C2C3CC3(C)C12,1.3386,75.04,-0.2317,0.0867,0.3184,0.165647,29.679,-327.863457,-327.855942,-327.854998,-327.894615,8
17453,CN1C2C3CC3(O)C12,1.7717,67.82,-0.2308,0.0689,0.2996,0.141899,28.599,-363.786132,-363.77881,-363.777866,-363.817177,8
17454,CN1C2C3NC3(C)C12,0.5237,70.88,-0.2249,0.0761,0.301,0.154289,28.894,-343.904086,-343.896685,-343.895741,-343.935209,8
17455,CN1C2C3OC3(C)C12,1.7877,67.07,-0.2255,0.0669,0.2925,0.141067,28.479,-363.782606,-363.775221,-363.774277,-363.81377,8
17456,OC1C2C3CC3(O)C12,2.5677,63.69,-0.2384,0.0585,0.2969,0.13015,28.255,-383.679043,-383.671838,-383.670894,-383.710035,8
17457,CC12CC1C1CC1C2,0.3029,77.29,-0.2365,0.0843,0.3208,0.179008,29.265,-311.856191,-311.849129,-311.848185,-311.886817,8
17458,CC12CC1C1CC1O2,1.2899,70.42,-0.2291,0.0812,0.3103,0.154376,28.056,-347.775837,-347.76897,-347.768026,-347.806328,8
17459,CC12CC1C1CN1C2,1.4873,73.84,-0.2174,0.0804,0.2977,0.167301,28.341,-327.892925,-327.88598,-327.885035,-327.923501,8
17460,CC12CC1C1OC1C2,1.8787,70.17,-0.2494,0.0815,0.3309,0.154949,27.558,-347.786958,-347.780194,-347.77925,-347.817368,8
17461,CC12CC1N1CC1C2,1.4999,73.86,-0.2248,0.0848,0.3096,0.167203,28.385,-327.891693,-327.884759,-327.883815,-327.922232,8
17462,CC12CC3CC3C1O2,1.842,70.21,-0.2508,0.0834,0.3341,0.154836,27.752,-347.79101,-347.784176,-347.783232,-347.82149,8
17463,CC12CC3NC3C1N2,2.9788,70.31,-0.227,0.0706,0.2976,0.156533,27.382,-343.948448,-343.941747,-343.940802,-343.978799,8
17464,CC12CC3NC3C1O2,3.1279,67.02,-0.2369,0.0708,0.3078,0.143189,26.989,-363.825994,-363.819274,-363.81833,-363.85642,8
17465,CC12CC3OC3C1N2,2.504,66.32,-0.2357,0.0665,0.3022,0.143715,26.645,-363.832216,-363.825601,-363.824657,-363.862535,8
17466,CC12CC3OC3C1O2,3.3067,63.01,-0.2593,0.0595,0.3188,0.130398,26.202,-383.709925,-383.703305,-383.702361,-383.74031,8
17467,CC12CN3CC3C1N2,0.2428,70.29,-0.2159,0.0652,0.2811,0.155801,27.562,-343.937034,-343.930226,-343.929282,-343.9675,8
17468,CC12CN3CC3C1O2,1.3237,66.88,-0.2234,0.068,0.2914,0.143105,26.799,-363.826137,-363.819437,-363.818493,-363.856543,8
17469,OC12CC1C1CC1C2,1.0957,69.97,-0.241,0.0786,0.3196,0.155311,28.17,-347.779702,-347.772927,-347.771983,-347.810045,8
17470,OC12CC1C1CN1C2,2.2485,66.59,-0.2225,0.0692,0.2917,0.143585,27.244,-363.815676,-363.809023,-363.808079,-363.845954,8
17471,OC12CC1C1NC1C2,0.8945,66.79,-0.2329,0.074,0.3069,0.143968,27.276,-363.82497,-363.818381,-363.817437,-363.855159,8
17472,OC12CC1C1OC1C2,1.1059,62.91,-0.2544,0.0688,0.3233,0.131187,26.494,-383.710213,-383.70372,-383.702776,-383.740362,8
17473,OC12CC1N1CC1C2,2.5856,66.61,-0.2272,0.0721,0.2994,0.143527,27.264,-363.81452,-363.807884,-363.80694,-363.844765,8
17474,CC12CC3C(C=C1)C23,0.3969,75.22,-0.2179,0.021,0.2389,0.155369,27.07,-310.644941,-310.638531,-310.637587,-310.674817,8
17475,CC12CC3C(C=C1)N23,1.5816,71.33,-0.2118,0.0059,0.2177,0.143756,26.205,-326.691805,-326.685488,-326.684544,-326.721645,8
17476,CC12CN3C(C=C1)C23,1.6296,71.61,-0.2249,0.0047,0.2295,0.143624,26.27,-326.682105,-326.675774,-326.67483,-326.711966,8
17477,CC12OC3C(C=C1)C23,1.4305,68.08,-0.2235,0.0053,0.2288,0.130784,25.953,-346.564568,-346.558321,-346.557377,-346.594341,8
17478,OC12CC3C(C=C1)C23,1.1234,67.77,-0.2253,0.0157,0.2411,0.131492,26.059,-346.569037,-346.562779,-346.561835,-346.598876,8
17479,OC12CN3C(C=C1)C23,2.3126,64.42,-0.2286,-0.0051,0.2236,0.120109,24.997,-362.607153,-362.601178,-362.600234,-362.636669,8
17480,CC12CC3C(CC1)C23,0.2038,77.21,-0.2482,0.0905,0.3388,0.179398,28.432,-311.860725,-311.853925,-311.852981,-311.891036,8
17481,CC12CC3C(CO1)C23,1.4572,70.26,-0.2344,0.0945,0.3289,0.155333,26.938,-347.783956,-347.777415,-347.776471,-347.814083,8
17482,CC12CC3C(OC1)C23,1.6756,69.94,-0.2247,0.0893,0.314,0.155395,26.843,-347.777753,-347.771222,-347.770277,-347.807887,8
17483,CC12CC3C1N3CC2,1.5208,73.59,-0.2322,0.0867,0.319,0.16768,27.496,-327.899032,-327.892381,-327.891436,-327.929244,8
17484,CC12CCC3C(O1)C23,1.6044,69.84,-0.2208,0.0893,0.3102,0.1551,27.106,-347.781937,-347.775335,-347.774391,-347.812144,8
17485,CC12CN3C(CC1)C23,1.8363,73.41,-0.2205,0.0823,0.3027,0.167821,27.53,-327.897904,-327.891245,-327.890301,-327.928115,8
17486,CC12CN3C(CO1)C23,0.7078,66.46,-0.2307,0.0875,0.3182,0.143533,26.131,-363.819291,-363.812852,-363.811907,-363.849362,8
17487,CC12COC3C(O1)C23,2.2362,62.75,-0.2153,0.0778,0.2931,0.130908,25.533,-383.693962,-383.687627,-383.686683,-383.723994,8
17488,OC12CC3C(CC1)C23,1.1482,69.83,-0.2421,0.0756,0.3177,0.155684,27.368,-347.78575,-347.779167,-347.778222,-347.815902,8
17489,OC12CC3C(OC1)C23,1.1562,62.71,-0.2307,0.0645,0.2952,0.131672,25.749,-383.700647,-383.694352,-383.693407,-383.730592,8
17490,OC12CC3C1N3CC2,2.1536,66.25,-0.2339,0.0693,0.3032,0.143993,26.404,-363.822919,-363.8165,-363.815556,-363.852948,8
17491,OC12CN3C(CC1)C23,2.4931,66.15,-0.2196,0.0665,0.2862,0.144016,26.501,-363.822086,-363.815619,-363.814675,-363.852168,8
17492,CC12CC1C1CC21C,0.4368,78.25,-0.1994,0.0911,0.2905,0.176479,31.509,-311.808108,-311.800256,-311.799311,-311.839481,8
17493,CC12CC1C1CC21O,1.0685,71.11,-0.2043,0.0756,0.2799,0.152656,30.446,-347.731338,-347.72374,-347.722795,-347.762459,8
17494,CC12CC1C1NC21C,1.7921,75.02,-0.1985,0.083,0.2815,0.164889,30.76,-327.851065,-327.843352,-327.842407,-327.882319,8
17495,CC12CC1C1OC21C,1.9621,71.02,-0.2209,0.0718,0.2927,0.152115,30.118,-347.738775,-347.731115,-347.730171,-347.770039,8
17496,CC12CC1N1CC21C,1.6473,74.63,-0.2117,0.0787,0.2904,0.164702,30.703,-327.84913,-327.841388,-327.840444,-327.880454,8
17497,CC12CN1C1CC21O,2.5652,67.62,-0.2158,0.0692,0.285,0.140947,29.581,-363.771616,-363.764156,-363.763212,-363.802658,8
17498,CC12NC1C1CC21O,1.1485,67.84,-0.2037,0.0735,0.2772,0.141248,29.61,-363.773619,-363.766199,-363.765255,-363.804584,8
17499,CC12NC1C1NC21C,3.0506,71.88,-0.1936,0.076,0.2696,0.153027,30.118,-343.882774,-343.875146,-343.874202,-343.913997,8
17500,CC12NC1C1OC21C,3.4458,67.85,-0.2135,0.0644,0.2779,0.140298,29.445,-363.770328,-363.762758,-363.761814,-363.801565,8
17501,CC12OC1C1CC21O,1.1105,63.8,-0.2267,0.0639,0.2905,0.128448,28.976,-383.660301,-383.652932,-383.651988,-383.691287,8
17502,CC12OC1C1OC21C,3.3992,63.92,-0.2433,0.0513,0.2946,0.127557,28.764,-383.656387,-383.648872,-383.647928,-383.687655,8
17503,OC12CC1C1CC21O,1.1345,63.68,-0.2008,0.0618,0.2627,0.129399,28.968,-383.654305,-383.647163,-383.646219,-383.684953,8
17504,C#CC12CC3C(C1)C23,0.7528,75.08,-0.2448,0.0384,0.2832,0.131037,26.614,-309.38432,-309.37783,-309.376886,-309.414554,8
17505,C#CC12CC3C(C1)N23,1.7727,71.47,-0.247,0.0164,0.2634,0.119536,25.635,-325.432776,-325.426394,-325.42545,-325.462966,8
17506,C#CC12CC3C(O1)C23,1.8518,67.52,-0.2378,0.0147,0.2524,0.106496,25.233,-345.294742,-345.288476,-345.287532,-345.324848,8
17507,C#CC12CC3C1N3C2,1.3148,71.27,-0.237,0.0276,0.2646,0.119342,25.677,-325.422089,-325.415717,-325.414773,-325.452285,8
17508,N#CC12CC3C(C1)C23,4.2858,69.25,-0.2724,0.0169,0.2893,0.120911,24.429,-325.491721,-325.48561,-325.484666,-325.521772,8
17509,N#CC12CC3C(C1)N23,4.6858,65.6,-0.2694,-0.0061,0.2634,0.1093,23.527,-341.53753,-341.531514,-341.53057,-341.567533,8
17510,N#CC12CC3C(N1)C23,4.6794,65.55,-0.2497,0.0048,0.2545,0.109286,23.713,-341.525749,-341.519769,-341.518824,-341.555717,8
17511,N#CC12CC3C(O1)C23,4.6351,61.8,-0.2603,-0.0089,0.2514,0.096157,23.186,-361.398232,-361.392314,-361.391369,-361.42817,8
17512,N#CC12CC3C1N3C2,2.9561,65.61,-0.2624,0.0051,0.2674,0.109146,23.536,-341.528093,-341.522091,-341.521147,-341.558108,8
17513,O=CC12CC3C(C1)C23,2.8632,68.81,-0.2488,-0.0293,0.2195,0.131104,25.34,-346.559853,-346.553345,-346.552401,-346.590676,8
17514,O=CC12CC3C(C1)N23,2.7984,64.79,-0.256,-0.0408,0.2151,0.119507,24.464,-362.608373,-362.601927,-362.600983,-362.639245,8
17515,O=CC12CC3C(O1)C23,2.493,61.1,-0.2461,-0.045,0.201,0.106263,24.199,-382.47177,-382.465337,-382.464393,-382.502919,8
17516,O=CC12CC3C1N3C2,2.6219,65.14,-0.2464,-0.0377,0.2087,0.119404,24.444,-362.596312,-362.589911,-362.588967,-362.627092,8
17517,CCC12CC3C(C1)C23,0.312,77.79,-0.2415,0.0819,0.3234,0.17814,29.233,-311.825934,-311.818645,-311.817701,-311.85728,8
17518,CCC12CC3C(C1)N23,1.6452,74.01,-0.2384,0.0732,0.3115,0.166694,28.289,-327.878552,-327.871343,-327.870399,-327.909941,8
17519,CCC12CC3C(O1)C23,1.5391,70.46,-0.2263,0.0763,0.3026,0.153835,27.932,-347.743569,-347.736491,-347.735546,-347.774717,8
17520,CCC12CC3C1N3C2,1.9693,73.82,-0.231,0.0716,0.3026,0.166525,28.321,-327.864058,-327.856879,-327.855935,-327.895331,8
17521,COC12CC3C(C1)C23,0.8116,70.85,-0.2322,0.086,0.3182,0.154249,27.672,-347.741619,-347.734597,-347.733653,-347.772694,8
17522,COC12CC3C1N3C2,1.9868,67.07,-0.225,0.0733,0.2984,0.142526,26.776,-363.778917,-363.771962,-363.771018,-363.810113,8
17523,OCC12CC3C(C1)C23,1.5407,71.01,-0.2421,0.0676,0.3097,0.1547,27.938,-347.745262,-347.738171,-347.737227,-347.776485,8
17524,OCC12CC3C(C1)N23,0.96,67.11,-0.2412,0.0564,0.2976,0.143258,26.993,-363.796997,-363.789976,-363.789032,-363.82832,8
17525,OCC12CC3C(O1)C23,2.2304,63.15,-0.2351,0.062,0.2971,0.130731,26.352,-383.663924,-383.657202,-383.656258,-383.694847,8
17526,OCC12CC3C1N3C2,3.1567,67.26,-0.2316,0.0684,0.3,0.143063,27.028,-363.784335,-363.777384,-363.77644,-363.815412,8
17527,CC1C2CC3(CC3)C12,0.227,79.02,-0.2383,0.0963,0.3346,0.177577,30.315,-311.826188,-311.818615,-311.81767,-311.857563,8
17528,CC1C2CC3(CO3)C12,1.8716,71.81,-0.2572,0.0804,0.3376,0.153765,28.573,-347.753644,-347.746361,-347.745417,-347.784857,8
17529,CC1C2N1CC21CC1,1.4729,76.45,-0.2227,0.0804,0.3031,0.165663,29.604,-327.868184,-327.86064,-327.859695,-327.89962,8
17530,CC1C2N1CC21CN1,2.2798,72.87,-0.2217,0.071,0.2928,0.154459,28.677,-343.909325,-343.901952,-343.901008,-343.940645,8
17531,CC1C2N1CC21CO1,2.4596,69.09,-0.2343,0.0758,0.3101,0.141643,27.954,-363.792201,-363.784931,-363.783987,-363.82347,8
17532,CC1C2OC3(CC3)C12,1.5003,71.94,-0.2238,0.0798,0.3036,0.153045,29.03,-347.744089,-347.73669,-347.735746,-347.775398,8
17533,CN1C2CC3(CC3)C12,1.0957,75.71,-0.2286,0.0896,0.3182,0.165734,29.378,-327.859563,-327.852139,-327.851195,-327.890813,8
17534,CN1C2CC3(CN3)C12,2.1226,72.05,-0.2242,0.0738,0.298,0.154569,28.438,-343.900786,-343.893517,-343.892572,-343.931973,8
17535,CN1C2CC3(CO3)C12,1.752,68.5,-0.2331,0.0807,0.3138,0.141847,27.684,-363.785166,-363.778017,-363.777073,-363.816272,8
17536,OC1C2CC3(CC3)C12,1.7306,71.31,-0.2402,0.0776,0.3177,0.15376,29.224,-347.750756,-347.743247,-347.742302,-347.782359,8
17537,OC1C2CC3(CN3)C12,1.9928,67.58,-0.2423,0.0715,0.3138,0.143172,27.88,-363.795214,-363.788166,-363.787222,-363.826189,8
17538,OC1C2CC3(CO3)C12,2.529,64.05,-0.257,0.0766,0.3336,0.129997,27.424,-383.679111,-383.671955,-383.671011,-383.710469,8
17539,OC1C2OC3(CC3)C12,1.6681,64.33,-0.2267,0.0632,0.2899,0.129847,27.391,-383.667372,-383.660476,-383.659532,-383.698178,8
17540,C1C2CC3(CO3)CC12,1.8236,70.54,-0.2565,0.0806,0.3372,0.155513,26.964,-347.786904,-347.780281,-347.779337,-347.817392,8
17541,C1CC11CC2CC2C1,0.2016,77.64,-0.2555,0.094,0.3496,0.179515,28.584,-311.860095,-311.853218,-311.852274,-311.890731,8
17542,C1CC11CC2CC2O1,1.2547,70.74,-0.218,0.0898,0.3078,0.154981,27.37,-347.777421,-347.770743,-347.769799,-347.807959,8
17543,C1C2CC3(CC3)CN12,1.5123,74.12,-0.2257,0.0947,0.3204,0.167868,27.658,-327.896005,-327.889254,-327.88831,-327.926571,8
17544,C1CC11CC2OC2C1,1.7553,70.54,-0.2531,0.0977,0.3508,0.155281,26.996,-347.786464,-347.779796,-347.778852,-347.817095,8
17545,C1NC11CC2CN2C1,1.1679,70.49,-0.2306,0.0751,0.3057,0.156604,26.763,-343.93722,-343.930606,-343.929662,-343.967758,8
17546,C1OC11CC2CN2C1,2.0196,66.7,-0.2337,0.0771,0.3108,0.143778,26.064,-363.820129,-363.813598,-363.812654,-363.850679,8
17547,C1OC11CC2NC2C1,2.3683,66.98,-0.2412,0.0714,0.3127,0.144086,26.172,-363.827821,-363.821296,-363.820352,-363.858422,8
17548,C1OC11CC2OC2C1,0.9372,63.14,-0.2645,0.0826,0.347,0.131218,25.424,-383.712015,-383.705559,-383.704615,-383.742662,8
17549,CC12CC1CC21CC1,0.3442,79.13,-0.235,0.0942,0.3292,0.177107,30.772,-311.831462,-311.823769,-311.822825,-311.862851,8
17550,CC12CC1CC21CO1,1.576,71.91,-0.2457,0.091,0.3367,0.153163,29.124,-347.757642,-347.750167,-347.749222,-347.788981,8
17551,CC12CC1OC21CC1,1.7424,71.92,-0.2222,0.0816,0.3039,0.15267,29.508,-347.747307,-347.739813,-347.738869,-347.778565,8
17552,CC12CN1CC21CC1,1.5804,75.29,-0.2217,0.0837,0.3055,0.165549,29.873,-327.870493,-327.862933,-327.861989,-327.901811,8
17553,CC12CN1CC21CN1,2.3153,71.76,-0.2214,0.0691,0.2905,0.154285,28.974,-343.911827,-343.904411,-343.903467,-343.943069,8
17554,CC12CN1CC21CO1,2.2912,68.26,-0.2331,0.08,0.3131,0.141487,28.257,-363.795429,-363.788078,-363.787134,-363.826707,8
17555,CC12NC1CC21CC1,1.7496,75.8,-0.2179,0.0815,0.2995,0.165672,30.032,-327.870125,-327.862559,-327.861615,-327.901432,8
17556,CC12NC1CC21CN1,2.3846,72.15,-0.2251,0.0685,0.2936,0.154464,29.122,-343.911412,-343.904001,-343.903057,-343.942621,8
17557,CC12NC1CC21CO1,1.4887,68.47,-0.2284,0.0772,0.3055,0.141679,28.421,-363.795739,-363.788381,-363.787437,-363.826998,8
17558,CC12OC1CC21CC1,1.8395,71.79,-0.2418,0.0886,0.3304,0.152788,29.417,-347.756392,-347.748856,-347.747912,-347.787768,8
17559,CC12OC1CC21CN1,1.4944,68.2,-0.2407,0.0683,0.3091,0.14156,28.507,-363.797154,-363.789774,-363.788829,-363.82843,8
17560,CC12OC1CC21CO1,0.3672,64.55,-0.2489,0.08,0.3289,0.128789,27.781,-383.680637,-383.673328,-383.672383,-383.711937,8
17561,OC12CC1CC21CC1,1.3634,72.04,-0.2278,0.0758,0.3035,0.153832,29.351,-347.755738,-347.748467,-347.747523,-347.786701,8
17562,OC12CC1CC21CN1,0.8393,68.33,-0.2306,0.0588,0.2893,0.142681,28.425,-363.797132,-363.790001,-363.789057,-363.828016,8
17563,OC12CC1CC21CO1,1.2659,64.9,-0.2315,0.0796,0.3111,0.12993,27.594,-383.681779,-383.674792,-383.673848,-383.712602,8
17564,OC12CC1OC21CC1,1.1856,64.84,-0.2242,0.0676,0.2918,0.12924,28.156,-383.669193,-383.662106,-383.661161,-383.700033,8
17565,CC12CC(C1)C1CC21,0.178,77.77,-0.2475,0.0959,0.3434,0.179519,28.345,-311.837366,-311.830748,-311.829803,-311.867467,8
17566,CC12CC(C1)C1CN21,1.3165,74.48,-0.2266,0.0948,0.3214,0.167706,27.535,-327.87719,-327.870695,-327.869751,-327.907204,8
17567,CC12CC(C1)C1NC21,1.4676,74.31,-0.223,0.0872,0.3103,0.167991,27.585,-327.87878,-327.872282,-327.871338,-327.908813,8
17568,CC12CC(C1)C1OC21,1.8545,70.09,-0.2503,0.0865,0.3368,0.155307,26.82,-347.762659,-347.756259,-347.755315,-347.792653,8
17569,CC12CC(C1)N1CC21,1.5718,74.31,-0.2261,0.092,0.3181,0.16785,27.447,-327.875144,-327.868666,-327.867722,-327.905153,8
17570,CC12CC(O1)C1CC21,1.6381,70.42,-0.2473,0.0922,0.3396,0.155148,27.058,-347.766445,-347.759996,-347.759052,-347.796456,8
17571,CC12CC(O1)C1NC21,3.0293,67.11,-0.2272,0.0772,0.3044,0.14345,26.342,-363.797969,-363.791614,-363.79067,-363.827947,8
17572,CC12CC(O1)C1OC21,3.0281,63.0,-0.2439,0.0757,0.3195,0.130696,25.582,-383.680515,-383.674248,-383.673304,-383.710472,8
17573,OC12CC(C1)C1CC21,1.3025,70.27,-0.2449,0.0769,0.3218,0.15613,27.058,-347.763457,-347.757201,-347.756257,-347.79321,8
17574,OC12CC(C1)C1NC21,1.5959,66.81,-0.2268,0.0769,0.3036,0.144602,26.296,-363.804608,-363.798468,-363.797524,-363.8343,8
17575,OC12CC(C1)C1OC21,2.6502,62.65,-0.2542,0.0689,0.3232,0.131751,25.593,-383.688152,-383.682095,-383.68115,-383.717815,8
17576,OC12CC(C1)N1CC21,2.0144,66.87,-0.2284,0.0703,0.2987,0.14431,26.237,-363.800219,-363.794076,-363.793132,-363.829906,8
17577,CC12CC1(C)C1CC21,0.0798,78.76,-0.2432,0.093,0.3361,0.177133,31.028,-311.836694,-311.828933,-311.827989,-311.86797,8
17578,CC12CC1(C)C1NC21,1.2696,75.42,-0.2252,0.0984,0.3236,0.165652,30.279,-327.874141,-327.866476,-327.865531,-327.905397,8
17579,CC12CC1(C)C1OC21,1.8277,71.01,-0.2474,0.0847,0.3321,0.152748,29.664,-347.756112,-347.748476,-347.747532,-347.78743,8
17580,CC12CC1(C)N1CC21,1.682,75.17,-0.2248,0.0887,0.3135,0.16519,30.316,-327.873805,-327.866099,-327.865155,-327.90511,8
17581,CC12CC1(O)C1CC21,1.2294,71.56,-0.2418,0.0792,0.3211,0.153514,29.865,-347.759464,-347.751935,-347.750991,-347.790581,8
17582,CC12CC1(O)C1CN21,1.4741,68.15,-0.2312,0.0717,0.3029,0.141658,29.074,-363.7962,-363.788795,-363.787851,-363.827239,8
17583,CC12CC1(O)C1NC21,1.6927,67.96,-0.2249,0.0844,0.3093,0.142316,28.823,-363.798474,-363.791185,-363.790241,-363.829447,8
17584,CC12CC1(O)C1OC21,2.9372,63.84,-0.244,0.0659,0.3099,0.129111,28.453,-383.676096,-383.668732,-383.667788,-383.707193,8
17585,CC12NC1(C)C1CC21,1.4388,74.85,-0.2449,0.0987,0.3436,0.16569,30.288,-327.88121,-327.873531,-327.872586,-327.912509,8
17586,CC12NC1(C)C1NC21,2.0603,71.61,-0.2339,0.0884,0.3223,0.154129,29.558,-343.91726,-343.909686,-343.908742,-343.948513,8
17587,CC12NC1(C)C1OC21,1.0783,67.24,-0.2457,0.0701,0.3158,0.141253,28.943,-363.797944,-363.790417,-363.789473,-363.829225,8
17588,CC12OC1(C)C1CC21,1.8148,71.1,-0.2363,0.0894,0.3257,0.152558,29.849,-347.763181,-347.755511,-347.754566,-347.79454,8
17589,CC12OC1(C)C1NC21,1.259,67.73,-0.2343,0.081,0.3153,0.140989,29.119,-363.798167,-363.7906,-363.789655,-363.829486,8
17590,CC12OC1(C)C1OC21,0.5233,63.56,-0.2432,0.0625,0.3057,0.128118,28.481,-383.677996,-383.670505,-383.669561,-383.709288,8
17591,OC12CC1(O)C1CC21,1.6213,64.26,-0.228,0.0672,0.2952,0.129962,28.611,-383.681226,-383.674005,-383.67306,-383.712076,8
17592,OC12CC1(O)C1NC21,2.5213,60.61,-0.2153,0.0701,0.2854,0.118879,27.467,-399.719744,-399.712839,-399.711894,-399.750348,8
17593,OC12CC1(O)C1OC21,2.3371,56.48,-0.2373,0.06,0.2972,0.105634,27.096,-419.59724,-419.59026,-419.589316,-419.627968,8
17594,CC(=O)C(=N)N1CC1,2.2007,68.14,-0.2457,-0.0558,0.1899,0.129189,29.419,-379.912849,-379.904496,-379.903552,-379.946273,8
17595,CC(=O)C(=O)C1CC1,0.6574,67.01,-0.2381,-0.0797,0.1584,0.128337,29.689,-383.765431,-383.756912,-383.755968,-383.799479,8
17596,CC(=O)C(=O)C1CN1,1.6006,63.84,-0.2488,-0.0913,0.1575,0.117206,28.627,-399.803402,-399.795075,-399.794131,-399.837189,8
17597,CC(=O)C(=O)C1CO1,0.3966,59.09,-0.245,-0.0789,0.1661,0.103966,28.189,-419.675851,-419.667576,-419.666632,-419.709506,8
17598,CC(=O)C(=O)N1CC1,1.3069,64.0,-0.2403,-0.0671,0.1732,0.116682,28.769,-399.810511,-399.802101,-399.801156,-399.844284,8
17599,C1CC1C(=O)C(=N)N,1.5367,68.04,-0.2404,-0.0559,0.1845,0.130991,29.757,-379.935939,-379.927879,-379.926935,-379.969017,8
17600,NC(=N)C(=O)C1CN1,3.2895,65.46,-0.249,-0.0621,0.187,0.119629,28.903,-395.978073,-395.970091,-395.969147,-396.01078,8
17601,NC(=N)C(=O)C1CO1,3.1055,61.22,-0.2542,-0.0666,0.1876,0.106488,28.28,-415.851572,-415.843634,-415.842689,-415.884505,8
17602,C1CN1C(=O)C(=N)N,1.9946,64.04,-0.239,-0.0438,0.1953,0.119599,28.671,-395.983086,-395.975199,-395.974255,-396.01564,8
17603,NC(=O)C(=N)N1CC1,1.9968,64.52,-0.2442,-0.0314,0.2128,0.119313,28.76,-395.988472,-395.980529,-395.979585,-396.021129,8
17604,C1CC1C(=O)C(=O)N,0.9691,63.49,-0.239,-0.0613,0.1777,0.118666,28.908,-399.841686,-399.83367,-399.832725,-399.874662,8
17605,NC(=O)C(=O)C1CN1,2.5265,60.33,-0.2494,-0.0741,0.1753,0.107518,27.864,-415.879475,-415.871643,-415.870699,-415.912205,8
17606,NC(=O)C(=O)C1CO1,2.173,55.9,-0.2478,-0.0791,0.1687,0.094278,27.325,-435.752531,-435.744681,-435.743737,-435.785602,8
17607,C1CN1C(=O)C(=O)N,0.9854,60.41,-0.2399,-0.0432,0.1967,0.107044,27.972,-415.886825,-415.878918,-415.877974,-415.919513,8
17608,CC(C)C(=O)C1CC1,2.5558,76.25,-0.2385,-0.0093,0.2292,0.175526,33.309,-349.023774,-349.014551,-349.013606,-349.058173,8
17609,CC(C)C(=O)C1CN1,2.3964,72.93,-0.2527,-0.0232,0.2295,0.164569,32.175,-365.063747,-365.054743,-365.053799,-365.097781,8
17610,CC(C)C(=O)C1CO1,3.4331,68.75,-0.2468,-0.0298,0.217,0.151225,31.695,-384.936244,-384.927229,-384.926285,-384.970529,8
17611,CC(C)C(=O)N1CC1,2.8028,73.07,-0.2434,0.0056,0.249,0.164106,32.234,-365.069955,-365.060878,-365.059934,-365.10439,8
17612,CC(O)C(=O)C1CC1,3.2581,69.49,-0.2624,-0.025,0.2374,0.152404,31.513,-384.952811,-384.944185,-384.943241,-384.98634,8
17613,CC(O)C(=O)C1CN1,1.7852,66.29,-0.2649,-0.0391,0.2258,0.141268,30.519,-400.991236,-400.982752,-400.981807,-401.024632,8
17614,CC(O)C(=O)C1CO1,2.6976,61.4,-0.2655,-0.0436,0.2219,0.128344,29.891,-420.864202,-420.855924,-420.85498,-420.897128,8
17615,CC(O)C(=O)N1CC1,3.7217,65.84,-0.2558,-0.0097,0.2462,0.140871,30.517,-400.996105,-400.987599,-400.986655,-401.029821,8
17616,CN(C)C(=O)C1CC1,3.3667,74.76,-0.2326,0.0303,0.2629,0.164818,32.129,-365.079674,-365.070447,-365.069502,-365.114566,8
17617,CN(C)C(=O)C1CN1,3.8666,71.06,-0.244,0.0181,0.2621,0.153937,30.983,-381.121352,-381.112406,-381.111462,-381.155523,8
17618,CN(C)C(=O)C1CO1,4.576,67.41,-0.2419,0.0101,0.252,0.14052,30.526,-400.99275,-400.983673,-400.982729,-401.028077,8
17619,CN(C)C(=O)N1CC1,2.8971,70.64,-0.2333,0.0406,0.2739,0.15318,31.097,-381.124234,-381.115276,-381.114332,-381.158273,8
17620,CC(C)C(C)C1CC1,0.1181,85.09,-0.2696,0.0903,0.3599,0.222236,37.192,-314.268593,-314.258771,-314.257827,-314.302859,8
17621,CC(C)C(C)C1CO1,1.7598,77.84,-0.2614,0.0825,0.3439,0.198178,35.533,-350.192745,-350.183091,-350.182147,-350.227049,8
17622,CC(C)C(O)C1CC1,1.5296,78.07,-0.2578,0.0728,0.3305,0.198556,36.164,-350.196543,-350.186753,-350.185809,-350.231034,8
17623,CC(C)C(O)C1CN1,1.6156,74.52,-0.2456,0.0717,0.3173,0.187369,35.113,-366.237377,-366.227812,-366.226868,-366.2717,8
17624,CC(C)C(O)C1CO1,1.6223,70.76,-0.2625,0.0762,0.3386,0.175478,33.62,-386.122739,-386.113683,-386.112739,-386.156126,8
17625,CC(O)C(C)C1CC1,1.4596,77.67,-0.2564,0.0739,0.3303,0.198709,36.057,-350.196484,-350.186852,-350.185908,-350.230541,8
17626,CC(O)C(C)C1CO1,1.7235,70.79,-0.2596,0.0666,0.3261,0.174555,34.401,-386.119611,-386.110153,-386.109209,-386.153841,8
17627,CC(O)C(C)N1CC1,2.5933,75.01,-0.2443,0.081,0.3253,0.187459,34.513,-366.23567,-366.226519,-366.225575,-366.268983,8
17628,CC(O)C(O)C1CC1,0.4312,70.98,-0.2453,0.066,0.3113,0.174641,35.187,-386.122227,-386.112528,-386.111583,-386.156839,8
17629,CC(O)C(O)C1CN1,1.5043,67.48,-0.2463,0.0608,0.307,0.163596,34.077,-402.162369,-402.152888,-402.151944,-402.197018,8
17630,CC(O)C(O)C1CO1,1.7266,63.94,-0.2516,0.0689,0.3205,0.151808,32.496,-422.049648,-422.040825,-422.039881,-422.082943,8
17631,CC(=O)C(O)C1CC1,2.9629,68.32,-0.2585,-0.0256,0.2329,0.151615,31.886,-384.947038,-384.938191,-384.937247,-384.981026,8
17632,CC(=O)C(O)C1CN1,2.4927,64.57,-0.2458,-0.0327,0.2131,0.141055,30.388,-400.989388,-400.98095,-400.980006,-401.02276,8
17633,CC(=O)C(O)C1CO1,3.0999,61.11,-0.264,-0.0289,0.2351,0.127853,29.866,-420.868579,-420.860135,-420.859191,-420.902184,8
17634,CC(C1CC1)C(C)=O,2.5557,75.33,-0.2361,-0.0075,0.2286,0.174814,33.718,-349.018237,-349.008857,-349.007913,-349.052947,8
17635,CC(C1CC1)C(N)=O,3.3078,71.67,-0.239,0.0361,0.2751,0.164502,33.386,-365.090448,-365.081149,-365.080205,-365.125061,8
17636,CC(C1CN1)C(C)=O,3.0895,71.91,-0.2374,-0.0158,0.2216,0.163698,32.704,-365.05757,-365.048353,-365.047409,-365.092177,8
17637,CC(C1CN1)C(N)=O,4.2695,68.2,-0.2372,0.0284,0.2657,0.15337,32.392,-381.129667,-381.120494,-381.11955,-381.164202,8
17638,CC(C1C[NH2+]1)C([O-])=O,5.9641,63.93,-0.2517,0.0253,0.2771,0.142457,29.221,-401.016234,-401.008293,-401.007349,-401.048831,8
17639,CC(C1CO1)C(C)=O,2.408,68.02,-0.2442,-0.0174,0.2268,0.150839,31.951,-384.940224,-384.931034,-384.930089,-384.975424,8
17640,CC(C1CO1)C(N)=O,3.6389,64.56,-0.2469,0.0258,0.2726,0.140663,31.587,-401.012724,-401.003679,-401.002734,-401.047357,8
17641,CC(N1CC1)C(C)=O,1.8655,72.34,-0.2162,-0.0191,0.1971,0.163165,32.666,-365.048424,-365.039275,-365.038331,-365.083175,8
17642,CC(N1CC1)C(N)=O,3.07,68.62,-0.2202,0.0222,0.2425,0.15297,32.305,-381.122384,-381.11342,-381.112475,-381.15611,8
17643,CC(=O)N(C)C1CC1,3.6339,72.6,-0.234,0.0325,0.2665,0.164232,32.447,-365.077835,-365.068778,-365.067834,-365.111714,8
17644,CN(C1CC1)C(=O)N,3.6437,69.76,-0.218,0.06,0.278,0.154095,31.81,-381.136185,-381.127536,-381.126591,-381.169627,8
17645,NC(=O)C(O)C1CC1,4.0738,64.62,-0.2547,0.0185,0.2732,0.141734,31.276,-401.019662,-401.01122,-401.010276,-401.052873,8
17646,NC(=O)C(O)C1CN1,3.5977,60.94,-0.2441,0.0119,0.256,0.130853,29.986,-417.061193,-417.05296,-417.052015,-417.094305,8
17647,NC(=O)C(O)C1CO1,4.2598,57.62,-0.2606,0.0151,0.2756,0.117669,29.488,-436.939646,-436.931411,-436.930467,-436.9729,8
17648,[NH3+]C(C1CC1)C([O-])=O,5.0164,63.81,-0.2499,0.0172,0.2671,0.142986,29.711,-401.016951,-401.008908,-401.007964,-401.050098,8
17649,[NH3+]C(C1CN1)C([O-])=O,4.1089,60.6,-0.2539,0.0113,0.2651,0.131655,28.945,-417.056296,-417.04829,-417.047346,-417.089372,8
17650,[NH3+]C(C1CO1)C([O-])=O,5.3525,56.89,-0.2549,0.0134,0.2684,0.119203,27.842,-436.941748,-436.934106,-436.933162,-436.974185,8
17651,CC1(CCC1)C2CC2,0.0521,81.66,-0.261,0.0827,0.3438,0.200894,32.706,-313.049009,-313.040696,-313.039752,-313.081614,8
17652,CC1(CCC1)C1CO1,1.6602,74.16,-0.2622,0.0854,0.3476,0.176858,31.004,-348.975712,-348.967615,-348.966671,-349.007976,8
17653,CC1(CCC1)N2CC2,1.008,78.24,-0.2219,0.0858,0.3077,0.188588,31.977,-329.087178,-329.078999,-329.078054,-329.119405,8
17654,CC1(CCO1)C1CC1,1.5733,74.07,-0.2439,0.0826,0.3265,0.176781,31.15,-348.980602,-348.972425,-348.97148,-349.013114,8
17655,CC1(CCO1)C1CN1,2.6691,70.27,-0.2387,0.0731,0.3117,0.165774,30.094,-365.021438,-365.013409,-365.012465,-365.053901,8
17656,CC1(CCO1)C1CO1,2.4049,66.96,-0.2428,0.0782,0.321,0.152681,29.501,-384.901249,-384.893235,-384.892291,-384.933904,8
17657,CC1(COC1)C2CC2,1.8727,74.15,-0.2424,0.0808,0.3232,0.177042,30.881,-348.968355,-348.960144,-348.9592,-349.001551,8
17658,CC1(COC1)C1CO1,2.9867,66.87,-0.2449,0.0715,0.3164,0.153007,29.208,-384.892893,-384.884939,-384.883995,-384.925409,8
17659,CC1(COC1)N2CC2,2.6046,71.3,-0.2335,0.0757,0.3093,0.164964,30.062,-365.002234,-364.994122,-364.993178,-365.036266,8
17660,C1CC(C1)(C2CC2)O,1.4217,74.75,-0.2474,0.0709,0.3184,0.177004,31.662,-348.980966,-348.972867,-348.971922,-349.013233,8
17661,OC1(CCC1)C1CN1,2.7831,70.92,-0.234,0.0645,0.2985,0.16604,30.612,-365.022379,-365.014438,-365.013494,-365.054506,8
17662,OC1(CCC1)C1CO1,1.5191,66.91,-0.261,0.0707,0.3317,0.153047,29.936,-384.901625,-384.893778,-384.892834,-384.933693,8
17663,C1CC1C2(COC2)O,0.7725,67.56,-0.2514,0.0612,0.3126,0.153158,29.823,-384.898622,-384.890683,-384.889739,-384.931102,8
17664,OC1(COC1)C1CN1,2.1738,63.82,-0.243,0.0527,0.2958,0.142151,28.771,-400.93915,-400.931363,-400.930419,-400.971542,8
17665,OC1(COC1)C1CO1,1.9566,59.86,-0.2548,0.0609,0.3158,0.128949,28.191,-420.817806,-420.809974,-420.809029,-420.850726,8
17666,CC1(CC1O)C1CC1,1.32,75.33,-0.2405,0.0819,0.3225,0.175925,33.256,-348.972091,-348.963372,-348.962428,-349.005402,8
17667,CC1(CC1O)C1CN1,2.1258,71.28,-0.2381,0.075,0.3131,0.164707,32.256,-365.013863,-365.005321,-365.004377,-365.046694,8
17668,CC1(CC1O)C1CO1,1.2213,67.85,-0.2549,0.0783,0.3332,0.152037,31.445,-384.898957,-384.890535,-384.88959,-384.931534,8
17669,CC1(CC1O)N1CC1,0.909,71.67,-0.2178,0.0774,0.2952,0.163933,32.342,-365.007055,-364.99858,-364.997635,-365.039596,8
17670,CC1CC1(C)C1CC1,0.1635,82.19,-0.2459,0.0931,0.339,0.199471,34.474,-313.050903,-313.041921,-313.040976,-313.08406,8
17671,CC1CC1(C)C1CO1,1.867,75.05,-0.2558,0.0889,0.3448,0.175521,32.733,-348.973209,-348.964392,-348.963448,-349.006618,8
17672,CC1CC1(C)N1CC1,1.0469,79.74,-0.2244,0.0845,0.309,0.18755,33.608,-329.083471,-329.074622,-329.073677,-329.116771,8
17673,CC1CC1(O)C1CC1,1.3036,75.23,-0.2419,0.0832,0.3251,0.175903,33.246,-348.977994,-348.969318,-348.968374,-349.010837,8
17674,CC1CC1(O)C1CN1,1.684,72.02,-0.2326,0.0554,0.288,0.164818,32.207,-365.018716,-365.010172,-365.009228,-365.051515,8
17675,CC1CC1(O)C1CO1,1.2603,68.71,-0.2428,0.0811,0.3239,0.152358,31.111,-384.904062,-384.895821,-384.894877,-384.936453,8
17676,CC1NC1(C)C1CN1,1.6084,75.01,-0.2411,0.0645,0.3056,0.176939,32.698,-345.135742,-345.126996,-345.126052,-345.168849,8
17677,CC1NC1(C)C1CO1,2.4695,71.59,-0.245,0.0768,0.3218,0.16402,31.959,-365.01747,-365.008784,-365.00784,-365.050743,8
17678,CC1OC1(C)C1CC1,1.7252,75.13,-0.2577,0.0929,0.3506,0.175302,32.988,-348.984457,-348.97564,-348.974696,-349.017505,8
17679,CC1OC1(C)C1CN1,2.4125,71.32,-0.2409,0.0906,0.3315,0.164276,31.947,-365.02435,-365.015686,-365.014742,-365.057319,8
17680,CC1OC1(C)C1CO1,2.9467,67.73,-0.252,0.0806,0.3326,0.151174,31.335,-384.903762,-384.895111,-384.894167,-384.9369,8
17681,CN1CC1(C)C1CC1,1.0904,79.45,-0.2181,0.0845,0.3026,0.18768,33.571,-329.082968,-329.074147,-329.073203,-329.11602800000003,8
17682,CN1CC1(C)C1CO1,2.2225,72.4,-0.2281,0.0855,0.3137,0.163661,31.845,-365.007296,-364.998653,-364.997709,-365.040435,8
17683,OC1CC1(O)C1CC1,2.2574,67.66,-0.2319,0.0648,0.2967,0.152541,31.662,-384.899702,-384.891515,-384.89057,-384.932055,8
17684,OC1CC1(O)C1CN1,3.302,64.83,-0.229,0.0562,0.2852,0.141565,30.504,-400.943118,-400.935122,-400.934178,-400.97533,8
17685,OC1CC1(O)C1CO1,2.3748,61.17,-0.2358,0.0655,0.3013,0.128933,29.496,-420.825487,-420.817736,-420.816792,-420.85738,8
17686,C1CC1C12CC(C1)C2,0.1863,79.2,-0.2645,0.095,0.3595,0.178917,28.411,-311.808153,-311.801103,-311.800159,-311.839644,8
17687,C1CC1C12CC(C1)O2,1.8302,71.93,-0.2295,0.0881,0.3176,0.154165,27.508,-347.722728,-347.715751,-347.714807,-347.754268,8
17688,C1CC1C12CN(C1)C2,2.0131,75.17,-0.2257,0.0833,0.309,0.167411,27.545,-327.831377,-327.82443,-327.823486,-327.862862,8
17689,C1CN1C12CC(C1)C2,1.082,76.11,-0.2287,0.0912,0.3199,0.167122,27.488,-327.844608,-327.837763,-327.836819,-327.875787,8
17690,C1CN1C12CN(C1)C2,1.9633,72.29,-0.2297,0.0797,0.3094,0.155553,26.649,-343.869134,-343.862375,-343.861431,-343.900327,8
17691,C1NC1C12CC(C1)O2,1.2872,68.48,-0.2316,0.0689,0.3005,0.14306,26.511,-363.760843,-363.754016,-363.753072,-363.792251,8
17692,C1OC1C12CC(C1)C2,1.6904,72.11,-0.261,0.0956,0.3566,0.155069,26.606,-347.72922,-347.722418,-347.721474,-347.760563,8
17693,C1OC1C12CC(C1)O2,2.4904,64.9,-0.24,0.0802,0.3202,0.130246,25.688,-383.641314,-383.634605,-383.63366,-383.672611,8
17694,C1OC1C12CN(C1)C2,2.0435,68.09,-0.2306,0.0837,0.3143,0.143504,25.77,-363.751383,-363.744674,-363.74373,-363.78276,8
17695,CC12C3C1C1CC3C21,0.289,74.81,-0.2288,0.1005,0.3294,0.155504,25.925,-310.601304,-310.595119,-310.594174,-310.631106,8
17696,CC12C3C1C1CC3N21,1.6534,70.99,-0.2179,0.0938,0.3117,0.143918,25.074,-326.643194,-326.637105,-326.636161,-326.672948,8
17697,CC12C3C1C1OC3C21,1.9923,66.58,-0.2413,0.0835,0.3248,0.131462,24.443,-346.52247,-346.516537,-346.515592,-346.552133,8
17698,CC12C3C1N1CC3C21,1.65,70.85,-0.214,0.0833,0.2973,0.143871,25.049,-326.634109,-326.62804,-326.627096,-326.663852,8
17699,CC12C3C4CC(C14)N23,1.7237,70.96,-0.221,0.0877,0.3087,0.143772,25.111,-326.646202,-326.640117,-326.639173,-326.67594,8
17700,OC12C3C1C1CC3C21,1.2972,67.03,-0.2292,0.0781,0.3073,0.132021,24.679,-346.522283,-346.516497,-346.515552,-346.551663,8
17701,OC12C3C1C1OC3C21,1.9514,59.01,-0.2398,0.0685,0.3083,0.107869,23.242,-382.441763,-382.436215,-382.43527,-382.471018,8
17702,OC12C3C1N1CC3C21,0.2384,63.1,-0.2179,0.0709,0.2887,0.120361,23.793,-362.554619,-362.548958,-362.548014,-362.583925,8
17703,CC1C2C3C(C)C2C13,0.001,79.57,-0.2786,0.0958,0.3744,0.177337,29.453,-311.800687,-311.793321,-311.792377,-311.831765,8
17704,CC1C2C3C(C)N2C13,1.6232,76.01,-0.2255,0.083,0.3085,0.165524,28.792,-327.834368,-327.827056,-327.826112,-327.865432,8
17705,CC1C2C3C(O)C2C13,1.6441,71.73,-0.2513,0.0724,0.3237,0.153994,28.188,-347.726747,-347.719674,-347.71873,-347.757589,8
17706,CC1C2C3C(O)C2N13,2.1884,68.34,-0.2373,0.0785,0.3158,0.142623,27.089,-363.761892,-363.755078,-363.754134,-363.792525,8
17707,CC1C2C3C1C2N3C,1.1736,76.0,-0.2087,0.0867,0.2954,0.165401,28.735,-327.82707,-327.81985,-327.818906,-327.857986,8
17708,CN1C2C3C(O)C2C13,2.2419,68.58,-0.2099,0.076,0.2859,0.141992,27.454,-363.752163,-363.745221,-363.744276,-363.782852,8
17709,CN1C2C3C1C2N3C,1.1796,72.45,-0.2098,0.0739,0.2837,0.153284,28.073,-343.852077,-343.844981,-343.844037,-343.882847,8
17710,OC1C2C3C(O)C2C13,0.2957,64.2,-0.2579,0.0634,0.3212,0.130684,26.857,-383.652974,-383.646241,-383.645296,-383.683518,8
17711,CC1C2C3C1C2C3=O,3.4262,69.26,-0.2398,0.009,0.2488,0.130797,25.71,-346.550493,-346.543921,-346.542977,-346.581035,8
17712,CC1C2C3N1C2C3=O,3.6514,66.16,-0.2493,-0.0148,0.2345,0.118683,25.16,-362.575774,-362.569251,-362.568307,-362.606275,8
17713,CN1C2C3C1C2C3=O,2.7197,65.57,-0.2236,0.0011,0.2247,0.118629,25.101,-362.574107,-362.567679,-362.566734,-362.604449,8
17714,OC1C2C3C1C2C3=O,3.8752,62.15,-0.2431,0.0086,0.2517,0.107319,24.437,-382.476628,-382.470325,-382.469381,-382.506956,8
17715,C1C2C3C4C=CC13C24,0.1029,72.44,-0.2168,0.0051,0.2218,0.132659,23.002,-309.356927,-309.351724,-309.35078,-309.385681,8
17716,C1C2C3C4C=CC13N24,1.6314,68.56,-0.2194,-0.008,0.2115,0.120867,22.315,-325.395576,-325.390465,-325.389521,-325.424265,8
17717,C1C2C3N4C=NC13C24,1.7045,63.67,-0.2376,-0.0252,0.2125,0.109146,21.306,-341.438739,-341.433758,-341.432814,-341.467377,8
17718,C1N2C3C4C=CC13C24,1.7476,68.41,-0.225,-0.0045,0.2205,0.120727,22.365,-325.383571,-325.378436,-325.377492,-325.412292,8
17719,O1C2C3C4C=CC13C24,1.9493,64.21,-0.2265,-0.0087,0.2178,0.107967,22.041,-345.25976,-345.254705,-345.253761,-345.288426,8
17720,C1C2C3C4CCC13C24,0.2052,75.39,-0.2643,0.1014,0.3658,0.15707,24.125,-310.590237,-310.584697,-310.583753,-310.619396,8
17721,C1C2C3C4CCC13N24,1.606,71.67,-0.2267,0.0943,0.321,0.145238,23.507,-326.630253,-326.624787,-326.623843,-326.659357,8
17722,C1C2C3C4COC13C24,1.4072,67.64,-0.2297,0.0894,0.3191,0.132703,22.841,-346.501197,-346.495897,-346.494953,-346.530168,8
17723,C1C2C3C4OCC13C24,1.635,67.83,-0.238,0.0897,0.3276,0.133181,22.582,-346.505368,-346.500118,-346.499173,-346.534311,8
17724,C1C2C3N4CCC13C24,1.541,71.33,-0.2163,0.0838,0.3001,0.145269,23.444,-326.618617,-326.613185,-326.61224,-326.647687,8
17725,C1CC23NC4C2N1C34,1.4502,67.4,-0.2159,0.0589,0.2747,0.133648,22.857,-342.645553,-342.640228,-342.639283,-342.674556,8
17726,C1CC23OC4C2C1C34,2.1211,67.06,-0.2286,0.0753,0.3039,0.132493,23.16,-346.494962,-346.489574,-346.488629,-346.524028,8
17727,C1CC23OC4C2N1C34,1.2236,63.25,-0.2288,0.0508,0.2797,0.120457,22.524,-362.518522,-362.51323,-362.512286,-362.547508,8
17728,C1N2C3C4CCC13C24,2.0236,71.36,-0.2208,0.0844,0.3052,0.145207,23.499,-326.617093,-326.61162,-326.610676,-326.646229,8
17729,C1N2C3C4COC13C24,0.9899,63.87,-0.2397,0.0766,0.3163,0.120822,22.177,-362.528393,-362.523164,-362.52222,-362.55734,8
17730,C1N2C3C4OCC13C24,1.599,63.99,-0.2327,0.0745,0.3071,0.121159,22.008,-362.529105,-362.523915,-362.52297,-362.558022,8
17731,C1OC2C3C4OC13C24,1.0519,59.76,-0.2373,0.0592,0.2964,0.108401,21.702,-382.406252,-382.40113,-382.400186,-382.435117,8
17732,C1CC11C2C3CC2C13,0.0983,76.99,-0.2555,0.1057,0.3613,0.154941,26.054,-310.570728,-310.564491,-310.563547,-310.600711,8
17733,C1CC11C2C3CC2N13,1.6335,73.38,-0.2327,0.0929,0.3256,0.143131,25.371,-326.605349,-326.599218,-326.598273,-326.635214,8
17734,C1CC11C2C3CN2C13,1.6477,73.61,-0.2248,0.0862,0.311,0.143244,25.295,-326.600407,-326.594261,-326.593317,-326.630338,8
17735,C1CC11C2C3OC2C13,1.8417,68.44,-0.2311,0.0873,0.3184,0.130523,24.866,-346.482096,-346.476052,-346.475108,-346.511981,8
17736,C1NC11C2C3CN2C13,2.659,69.85,-0.228,0.0785,0.3065,0.132094,24.341,-342.641654,-342.635695,-342.634751,-342.67144,8
17737,C1NC11C2C3OC2C13,1.9375,64.66,-0.2316,0.0752,0.3068,0.119432,23.907,-362.523887,-362.518026,-362.517082,-362.553634,8
17738,C1OC11C2C3CC2C13,1.8271,69.18,-0.2547,0.1017,0.3565,0.13128,24.271,-346.497821,-346.49189,-346.490945,-346.527607,8
17739,C1OC11C2C3CN2C13,3.2711,65.88,-0.2353,0.0692,0.3045,0.119436,23.542,-362.524232,-362.518395,-362.517451,-362.553944,8
17740,C1OC11C2C3OC2C13,1.8171,60.77,-0.2368,0.0799,0.3167,0.106762,23.128,-382.407475,-382.401732,-382.400787,-382.437159,8
17741,CC12CC3C1C1C2N31,1.9188,70.15,-0.2229,0.0764,0.2992,0.143636,25.149,-326.642737,-326.636721,-326.635777,-326.672337,8
17742,CC12CC3C4C(C13)N24,1.6468,70.3,-0.2237,0.0817,0.3054,0.143584,25.205,-326.645276,-326.639259,-326.638315,-326.674862,8
17743,CC12CC3C4C(C14)C23,0.1229,74.03,-0.2347,0.0942,0.3289,0.155268,26.06,-310.600649,-310.594535,-310.59359,-310.630282,8
17744,CC12CC3C4C(C14)N23,1.7056,70.19,-0.2191,0.0878,0.3069,0.143687,25.191,-326.642328,-326.636322,-326.635378,-326.671898,8
17745,CC12CC3C4C1N4C23,1.9024,69.7,-0.2257,0.0762,0.3019,0.143854,25.05,-326.645599,-326.639592,-326.638648,-326.675215,8
17746,CC12CN3C4C(C14)C23,1.7422,69.98,-0.2145,0.0803,0.2948,0.143678,25.156,-326.633305,-326.62731,-326.626366,-326.662883,8
17747,CC12OC3C4C(C14)C23,1.6095,66.22,-0.2412,0.0903,0.3315,0.13115,24.657,-346.526423,-346.520523,-346.519579,-346.555965,8
17748,CC12OC3C4C1N4C23,0.537,62.16,-0.2444,0.0634,0.3077,0.119589,23.666,-362.569063,-362.563275,-362.562331,-362.598579,8
17749,OC12CC3C1C1C2N31,1.1458,62.68,-0.2268,0.0629,0.2896,0.119946,24.044,-362.565354,-362.559561,-362.558617,-362.594793,8
17750,OC12CC3C4C(C14)C23,1.2474,66.52,-0.2273,0.076,0.3033,0.1318,24.807,-346.525463,-346.519693,-346.518749,-346.554775,8
17751,OC12CC3C4C1N4C23,2.7586,62.3,-0.2258,0.063,0.2887,0.120327,23.803,-362.56919,-362.563535,-362.562591,-362.598469,8
17752,OC12CN3C4C(C14)C23,0.8041,62.6,-0.2177,0.0664,0.2841,0.12027,23.831,-362.557541,-362.55192,-362.550975,-362.586769,8
17753,CC12C3C4C(N14)C23O,2.4806,64.02,-0.2051,0.062,0.2671,0.117655,26.641,-362.535612,-362.528842,-362.527898,-362.56607,8
17754,CC12C3C4C1C2(C)N34,1.9741,71.3,-0.2055,0.0741,0.2796,0.141114,27.973,-326.615041,-326.607862,-326.606918,-326.645903,8
17755,CC12C3C4C3C1(C)C24,0.2696,75.29,-0.2122,0.0879,0.3001,0.152698,28.913,-310.568814,-310.561543,-310.560599,-310.599675,8
17756,CC12C3C4C3C1(C)N24,1.7591,71.23,-0.2063,0.0762,0.2825,0.141045,28.092,-326.61786,-326.610701,-326.609757,-326.648649,8
17757,CC12C3C4C3C1(O)C24,1.102,67.95,-0.2155,0.0734,0.2889,0.12918,27.634,-346.490719,-346.483814,-346.482869,-346.521242,8
17758,CC12C3C4N3C1C24C,2.2298,71.15,-0.2031,0.0696,0.2727,0.141222,27.853,-326.611821,-326.604666,-326.603721,-326.642674,8
17759,CC12C3C4N3C1C24O,1.2363,63.81,-0.2061,0.0614,0.2675,0.117767,26.492,-362.532633,-362.52588,-362.524936,-362.563106,8
17760,OC12C3C4C3C1(O)C24,2.2749,60.64,-0.2163,0.0657,0.282,0.105588,26.409,-382.409572,-382.403056,-382.402112,-382.439663,8
17761,OC12C3C4N3C1C24O,0.8787,56.5,-0.2088,0.0552,0.264,0.094251,25.175,-398.450588,-398.444263,-398.443319,-398.480592,8
17762,C#CCC1C2CC1C2,0.7147,77.85,-0.2574,0.0585,0.316,0.154311,28.577,-310.580761,-310.573481,-310.572537,-310.612576,8
17763,C#CCC1C2CC1O2,1.6908,70.13,-0.2388,0.0507,0.2895,0.129521,27.617,-346.491624,-346.484404,-346.48346,-346.523556,8
17764,C#CCN1C2CC1C2,1.443,74.94,-0.2206,0.0483,0.2689,0.141797,28.107,-326.604247,-326.597032,-326.596088,-326.63604,8
17765,N#CCC1C2CC1C2,4.0782,72.82,-0.3096,0.038,0.3475,0.144137,26.43,-326.689822,-326.682927,-326.681982,-326.721475,8
17766,N#CCC1C2CC1O2,3.7212,65.26,-0.2543,0.0294,0.2837,0.119333,25.485,-362.599431,-362.592603,-362.591659,-362.631146,8
17767,N#CCC1C2CN1C2,3.1578,69.33,-0.2468,0.0293,0.2761,0.132444,25.675,-342.713061,-342.706247,-342.705303,-342.744747,8
17768,N#CCN1C2CC1C2,4.6154,69.93,-0.2407,0.027,0.2676,0.131523,26.019,-342.712395,-342.705551,-342.704607,-342.744031,8
17769,N=COC1C2CC1C2,3.2693,71.81,-0.257,0.0238,0.2807,0.143255,26.538,-363.805745,-363.798627,-363.797683,-363.838101,8
17770,N=COC1C2CC1O2,1.5802,64.45,-0.2538,0.016,0.2697,0.118468,25.562,-399.715282,-399.708253,-399.707308,-399.747656,8
17771,O=CCC1C2CC1C2,2.7009,73.05,-0.2477,-0.0197,0.228,0.154177,27.371,-347.758513,-347.751213,-347.750269,-347.791088,8
17772,O=CCC1C2CC1O2,1.9049,65.64,-0.2448,-0.0278,0.2169,0.129436,26.409,-383.669357,-383.662135,-383.661191,-383.70202,8
17773,O=CCC1C2CN1C2,3.5207,69.7,-0.2353,-0.0223,0.213,0.142529,26.634,-363.782547,-363.775306,-363.774362,-363.815235,8
17774,O=CCN1C2CC1C2,3.1308,70.01,-0.2312,-0.0214,0.2098,0.141553,27.054,-363.784858,-363.7776,-363.776656,-363.817253,8
17775,O=CNC1C2CC1C2,3.6983,71.1,-0.2466,0.0297,0.2764,0.143907,26.688,-363.834644,-363.827568,-363.826624,-363.867142,8
17776,O=CNC1C2CC1O2,4.3247,63.58,-0.2519,0.0195,0.2714,0.119012,25.737,-399.74401,-399.737006,-399.736062,-399.77656,8
17777,O=COC1C2CC1C2,3.9491,67.37,-0.2781,0.0083,0.2864,0.13103,25.559,-383.709001,-383.702064,-383.701119,-383.741347,8
17778,O=COC1C2CC1O2,1.9479,59.86,-0.2615,-0.002,0.2595,0.106206,24.596,-419.618086,-419.611244,-419.6103,-419.65019,8
17779,CC#CC1C2CC1C2,0.2601,82.4,-0.2365,0.0527,0.2892,0.154214,28.715,-310.595791,-310.587969,-310.587025,-310.629392,8
17780,CC#CC1C2CC1O2,2.3331,74.24,-0.2356,0.0407,0.2763,0.129506,27.733,-346.50673,-346.499013,-346.498069,-346.540269,8
17781,CC#CC1C2CN1C2,1.7626,79.2,-0.2252,0.0328,0.258,0.142456,27.956,-326.618558,-326.610803,-326.609859,-326.654128,8
17782,CCCC1C2CC1C2,0.1185,83.12,-0.2862,0.0933,0.3795,0.201597,31.15,-313.024183,-313.016099,-313.015154,-313.057132,8
17783,CCCC1C2CC1O2,2.0418,75.34,-0.2326,0.0821,0.3147,0.176905,30.194,-348.935935,-348.927923,-348.926979,-348.968933,8
17784,CCOC1C2CC1C2,0.9515,76.49,-0.2472,0.0969,0.344,0.177515,29.608,-348.94928,-348.941452,-348.940508,-348.981986,8
17785,CCOC1C2CC1O2,1.9455,68.97,-0.2366,0.0772,0.3138,0.152806,28.633,-384.859738,-384.851973,-384.851029,-384.89254,8
17786,COCC1C2CC1C2,0.9617,76.79,-0.2501,0.0901,0.3402,0.177808,29.339,-348.936513,-348.928663,-348.927718,-348.96939,8
17787,COCC1C2CC1O2,2.7137,69.01,-0.236,0.0807,0.3166,0.153097,28.376,-384.847433,-384.839663,-384.838719,-384.88035,8
17788,COCC1C2CN1C2,1.3751,73.2,-0.2286,0.078,0.3066,0.166155,28.6,-364.960187,-364.952399,-364.951455,-364.993155,8
17789,OCCC1C2CC1C2,1.3187,75.79,-0.2625,0.0809,0.3433,0.17823,29.853,-348.944228,-348.936369,-348.935425,-348.976989,8
17790,OCCC1C2CC1O2,1.7578,68.11,-0.2354,0.0743,0.3097,0.153503,28.902,-384.855858,-384.848066,-384.847122,-384.88868,8
17791,OCCC1C2CN1C2,0.7585,72.26,-0.2267,0.0814,0.3081,0.166623,29.067,-364.969603,-364.961828,-364.960884,-365.002434,8
17792,C1CC(C1)C2CCC2,0.0001,82.51,-0.2697,0.0892,0.3589,0.202138,30.681,-313.05164,-313.043657,-313.042712,-313.08442,8
17793,C1CC(C1)C1CCO1,1.585,74.71,-0.2414,0.0866,0.328,0.178382,28.898,-348.976191,-348.968442,-348.967498,-349.008882,8
17794,C1CC(C1)C2COC2,1.9168,74.68,-0.2414,0.0814,0.3228,0.178305,28.844,-348.969708,-348.961802,-348.960858,-349.003389,8
17795,C1CC(O1)C1CCO1,1.0145,67.09,-0.2357,0.0833,0.319,0.154826,27.012,-384.899967,-384.892505,-384.891561,-384.93244,8
17796,C1CC(O1)C1COC1,2.5512,67.46,-0.2428,0.0771,0.3198,0.154595,27.107,-384.892405,-384.884719,-384.883775,-384.925781,8
17797,C1CN(C1)C2COC2,2.5256,72.11,-0.2199,0.0719,0.2919,0.166435,27.907,-365.006664,-364.998928,-364.997984,-365.039851,8
17798,C1C(CO1)C2COC2,0.0002,67.03,-0.2484,0.0649,0.3133,0.154516,26.986,-384.886824,-384.879003,-384.878059,-384.921274,8
17799,CC(=O)C1C2CC1C2,2.5356,72.57,-0.2373,-0.0137,0.2236,0.153833,28.193,-347.771365,-347.76386,-347.762915,-347.803717,8
17800,CC(=O)C1C2CC1O2,1.8464,65.0,-0.2371,-0.0262,0.2109,0.129059,27.254,-383.681615,-383.674196,-383.673252,-383.714021,8
17801,CC(=O)C1C2CN1C2,1.6989,68.76,-0.2406,-0.022,0.2186,0.14197,27.493,-363.794688,-363.787243,-363.786299,-363.827123,8
17802,CC(=O)N1C2CC1C2,3.5631,69.78,-0.2286,0.0187,0.2473,0.141997,27.614,-363.821771,-363.814336,-363.813391,-363.853886,8
17803,NC(=O)C1C2CC1C2,3.3517,68.95,-0.2394,0.0259,0.2653,0.143665,27.822,-363.842992,-363.83569,-363.834746,-363.875088,8
17804,NC(=O)C1C2CC1O2,2.929,61.8,-0.2387,0.0114,0.2501,0.118953,26.853,-399.753893,-399.746602,-399.745658,-399.786689,8
17805,NC(=O)C1C2CN1C2,2.3579,65.0,-0.243,0.0276,0.2706,0.132234,26.804,-379.869309,-379.862283,-379.861339,-379.900831,8
17806,NC(=O)N1C2CC1C2,3.2407,65.67,-0.2312,0.0434,0.2746,0.132104,26.814,-379.88696,-379.88007,-379.879126,-379.918119,8
17807,[O-]C(=O)C1C2CC1[NH2+]2,12.8573,65.3,-0.1829,-0.0034,0.1795,0.119684,25.276,-399.708212,-399.701486,-399.700542,-399.740212,8
17808,[O-]C(=O)C1C2C[NH+]1C2,10.3473,62.48,-0.1952,0.0126,0.2077,0.120519,24.678,-399.712852,-399.706286,-399.705342,-399.744109,8
17809,CC(C)C1C2CC1C2,0.1026,82.43,-0.2876,0.0897,0.3773,0.201116,31.838,-313.025134,-313.017041,-313.016097,-313.057493,8
17810,CC(C)C1C2CC1O2,2.0497,74.71,-0.2327,0.0766,0.3094,0.176472,30.859,-348.936819,-348.928805,-348.927861,-348.969205,8
17811,CC(O)C1C2CC1C2,1.3615,75.58,-0.2607,0.0768,0.3375,0.177518,30.658,-348.949651,-348.941769,-348.940825,-348.981985,8
17812,CC(O)C1C2CC1O2,1.5142,67.66,-0.2349,0.0677,0.3026,0.15289,29.681,-384.86118,-384.853398,-384.852454,-384.89345,8
17813,CC(O)C1C2CN1C2,2.5418,71.9,-0.2384,0.0762,0.3145,0.166479,29.455,-364.977017,-364.96943,-364.968485,-365.008987,8
17814,CC1CC1C1CCC1,0.1274,82.83,-0.2567,0.0873,0.344,0.200996,32.39,-313.050873,-313.042373,-313.041429,-313.084104,8
17815,CC1CC1C1CCO1,1.6394,75.14,-0.2455,0.0799,0.3253,0.177394,30.508,-348.974472,-348.966254,-348.96531,-349.007496,8
17816,CC1CC1C1COC1,2.0429,74.99,-0.2409,0.0831,0.324,0.177228,30.566,-348.968893,-348.960533,-348.959589,-349.002451,8
17817,CC1CN1C1CCC1,1.1583,79.77,-0.2195,0.0831,0.3027,0.188948,31.566,-329.087332,-329.078982,-329.078038,-329.12041,8
17818,CC1CN1C1COC1,2.8131,72.03,-0.2311,0.0768,0.3079,0.16516,29.74,-365.003936,-364.995729,-364.994785,-365.037365,8
17819,CC1NC1C1CCO1,2.2627,71.71,-0.2395,0.071,0.3105,0.166187,29.575,-365.016028,-365.007978,-365.007034,-365.048952,8
17820,CC1OC1C1CCC1,1.7937,75.79,-0.2552,0.0841,0.3393,0.176867,30.818,-348.978295,-348.969967,-348.969023,-349.011681,8
17821,CC1OC1C1CCO1,1.6129,68.02,-0.2479,0.075,0.3229,0.153285,28.865,-384.900161,-384.892162,-384.891217,-384.93318,8
17822,CC1OC1C1COC1,2.1262,68.03,-0.2488,0.0797,0.3286,0.152983,29.008,-384.895566,-384.88732,-384.886376,-384.929693,8
17823,CN1CC1C1CCC1,1.2559,79.64,-0.2194,0.0824,0.3018,0.189191,31.395,-329.082391,-329.074039,-329.073095,-329.115528,8
17824,CN1CC1C1CCO1,1.6442,72.41,-0.2233,0.072,0.2953,0.165385,29.689,-365.003561,-364.995382,-364.994438,-365.036842,8
17825,CN1CC1C1COC1,1.7607,71.86,-0.229,0.0769,0.3059,0.165403,29.574,-364.999739,-364.991518,-364.990573,-365.033251,8
17826,OC1CC1C1CCC1,1.3927,75.8,-0.2502,0.081,0.3312,0.177436,31.096,-348.973643,-348.96547,-348.964526,-349.006584,8
17827,OC1CC1C1CCO1,3.3001,67.36,-0.2262,0.0668,0.2929,0.154282,28.763,-384.899212,-384.891573,-384.890629,-384.931612,8
17828,OC1CC1C1COC1,3.2151,67.97,-0.2382,0.0744,0.3126,0.15365,29.268,-384.891849,-384.883795,-384.88285,-384.925207,8
17829,CC(=O)C1C2CCC12,2.5755,72.68,-0.2303,-0.0097,0.2206,0.153578,29.074,-347.795859,-347.788103,-347.787158,-347.82843,8
17830,CC(=O)C1C2CCN12,1.8575,69.59,-0.2377,-0.0244,0.2133,0.141852,28.238,-363.830823,-363.823213,-363.822269,-363.863201,8
17831,CC(=O)C1C2COC12,3.4383,65.74,-0.2319,-0.0126,0.2193,0.129377,27.519,-383.708911,-383.701379,-383.700435,-383.741284,8
17832,CC(=O)N1C2CCC12,3.3746,70.62,-0.233,0.0111,0.2441,0.141364,28.537,-363.846878,-363.838999,-363.838055,-363.879688,8
17833,NC(=O)C1C2CCC12,3.282,68.95,-0.2342,0.0295,0.2637,0.143356,28.743,-363.866652,-363.859045,-363.858101,-363.898862,8
17834,NC(=O)C1C2CCN12,2.4274,65.63,-0.2339,0.012,0.2459,0.131827,27.793,-379.902027,-379.894661,-379.893716,-379.933902,8
17835,NC(=O)C1C2COC12,3.1151,61.05,-0.2361,0.0273,0.2635,0.119937,26.436,-399.78306,-399.77613,-399.775185,-399.814429,8
17836,NC(=O)N1C2CCC12,3.0395,66.07,-0.2311,0.0364,0.2674,0.131419,27.817,-379.913049,-379.905693,-379.904749,-379.94501,8
17837,[O-]C(=O)C1C2C[NH2+]C12,6.5074,60.71,-0.2424,0.0231,0.2655,0.120897,24.894,-399.785525,-399.77906,-399.778116,-399.816312,8
17838,CC(C)C1C2CCC12,0.2314,81.42,-0.2463,0.0862,0.3325,0.200614,32.805,-313.047556,-313.039074,-313.03813,-313.080372,8
17839,CC(C)C1C2COC12,1.5404,74.31,-0.2318,0.0782,0.31,0.176498,31.223,-348.963053,-348.954803,-348.953858,-348.995791,8
17840,CC(O)C1C2CCC12,1.5655,74.4,-0.2442,0.0779,0.3221,0.176976,31.71,-348.972067,-348.963718,-348.962773,-349.005154,8
17841,CC(O)C1C2CCN12,1.6368,70.67,-0.2304,0.0728,0.3032,0.165422,30.852,-365.009412,-365.001207,-365.000263,-365.042086,8
17842,CC(O)C1C2COC12,2.4817,67.2,-0.2416,0.0654,0.307,0.154015,29.188,-384.888542,-384.88102,-384.880075,-384.920266,8
17843,C1CC2(C1)C1CC2C1,0.1125,78.97,-0.2776,0.0955,0.3731,0.179188,27.725,-311.807365,-311.800616,-311.799672,-311.838139,8
17844,C1CC2(C1)C1CC2O1,1.9049,71.57,-0.2306,0.0847,0.3153,0.154498,26.753,-347.718879,-347.712202,-347.711257,-347.749671,8
17845,C1CC2(O1)C1CC2C1,1.5507,71.8,-0.2353,0.0984,0.3337,0.155549,26.038,-347.736865,-347.730348,-347.729404,-347.767594,8
17846,C1CC2(O1)C1CC2O1,3.4295,64.54,-0.2359,0.075,0.3109,0.130681,25.079,-383.643221,-383.636785,-383.635841,-383.673914,8
17847,O1CC2(C1)C1CC2C1,1.9186,71.38,-0.242,0.0779,0.3198,0.155486,25.88,-347.725741,-347.719193,-347.718249,-347.756542,8
17848,O1CC2(C1)C1CC2O1,1.871,64.11,-0.2432,0.0731,0.3162,0.130758,24.911,-383.635809,-383.629324,-383.62838,-383.666676,8
17849,C1C2CN1C21COC1,2.4613,67.86,-0.2377,0.0694,0.3071,0.143735,25.155,-363.752075,-363.745666,-363.744722,-363.782652,8
17850,C1CC2(C1)C1CCC21,0.1396,78.8,-0.2405,0.0925,0.3331,0.178643,28.589,-311.827701,-311.820494,-311.819549,-311.85917,8
17851,C1CC2(C1)C1COC21,1.6257,71.79,-0.2273,0.0785,0.3058,0.154708,26.969,-347.741927,-347.735008,-347.734064,-347.773097,8
17852,C1CC2(O1)C1CCC21,1.5136,71.45,-0.2203,0.0755,0.2958,0.154725,27.061,-347.748563,-347.741569,-347.740625,-347.779901,8
17853,C1CC2(O1)C1COC21,1.4221,64.31,-0.2155,0.0578,0.2734,0.130705,25.465,-383.66041,-383.653681,-383.652736,-383.691569,8
17854,C1CC2C1C21COC1,2.0734,71.25,-0.2401,0.0735,0.3137,0.155,26.74,-347.74465,-347.737703,-347.736759,-347.775893,8
17855,C1CN2C1C21COC1,2.2675,67.61,-0.237,0.0678,0.3048,0.143299,25.946,-363.784492,-363.777709,-363.776765,-363.815511,8
17856,C1OC2C1C21COC1,2.2141,64.22,-0.2367,0.0665,0.3032,0.130965,25.146,-383.657125,-383.650426,-383.649481,-383.688253,8
17857,CC1CC11C2CC1C2,0.0963,80.03,-0.2568,0.0958,0.3526,0.177901,29.404,-311.802139,-311.794828,-311.793884,-311.833301,8
17858,CC1CC11C2CC1O2,2.0227,72.49,-0.23,0.0854,0.3154,0.15329,28.381,-347.711145,-347.703924,-347.702979,-347.74233,8
17859,CC1NC11C2CC1O2,2.7041,69.0,-0.2341,0.0778,0.312,0.141895,27.598,-363.755734,-363.748669,-363.747724,-363.786797,8
17860,CC1OC11C2CC1C2,1.7358,72.45,-0.2518,0.101,0.3528,0.153988,27.868,-347.734813,-347.727758,-347.726814,-347.765794,8
17861,CC1OC11C2CC1O2,3.321,65.12,-0.2422,0.0765,0.3187,0.129198,26.857,-383.640529,-383.633565,-383.632621,-383.671527,8
17862,CN1CC11C2CC1O2,1.6252,69.12,-0.2351,0.0807,0.3158,0.141602,27.412,-363.745546,-363.738514,-363.73757,-363.776501,8
17863,OC1CC11C2CC1C2,1.492,72.63,-0.2439,0.0697,0.3136,0.154369,28.128,-347.722365,-347.715346,-347.714401,-347.753281,8
17864,OC1CC11C2CC1O2,0.5565,65.13,-0.2279,0.0624,0.2903,0.12933,27.441,-383.628618,-383.621465,-383.62052,-383.659912,8
17865,OC1CC11C2CN1C2,2.3368,68.99,-0.2364,0.0582,0.2946,0.142121,27.781,-363.746264,-363.739084,-363.738139,-363.777529,8
17866,O=C1C2CC1C=CC2,2.8367,69.02,-0.2239,-0.0065,0.2174,0.132778,25.001,-346.617241,-346.611044,-346.6101,-346.647303,8
17867,O=C1C2CC1N=CN2,4.2731,61.77,-0.217,-0.021,0.196,0.109698,23.825,-378.716397,-378.71035,-378.709406,-378.746335,8
17868,O=C1C2CC1N=CO2,2.7489,57.58,-0.234,-0.0363,0.1977,0.097348,22.482,-398.592367,-398.586552,-398.585608,-398.622206,8
17869,O=C1C2CC=CC1N2,1.7161,66.0,-0.2298,-0.0088,0.221,0.12133,24.344,-362.652784,-362.64667,-362.645726,-362.682842,8
17870,O=C1C2CC=CC1O2,2.2576,61.88,-0.2396,-0.0231,0.2165,0.10838,23.649,-382.533576,-382.527559,-382.526615,-382.563574,8
17871,O=C1C2CC1CCC2,2.9895,70.57,-0.2293,-0.0073,0.222,0.156825,26.505,-347.824114,-347.817492,-347.816548,-347.854678,8
17872,O=C1C2CC1COC2,2.0687,64.16,-0.239,-0.0152,0.2238,0.132719,24.845,-383.741301,-383.734968,-383.734024,-383.771648,8
17873,O=C1C2CC1OCC2,3.2898,63.92,-0.2245,-0.0205,0.204,0.132419,25.203,-383.734168,-383.727729,-383.726785,-383.764617,8
17874,O=C1C2CC1OCO2,3.2227,56.96,-0.2309,-0.0335,0.1974,0.108242,23.785,-419.648863,-419.642665,-419.64172,-419.679128,8
17875,O=C1C2CCCC1N2,1.8538,67.53,-0.2371,-0.0088,0.2283,0.145382,25.864,-363.862577,-363.856018,-363.855074,-363.893192,8
17876,O=C1C2CCCC1O2,2.2259,63.44,-0.248,-0.0209,0.2271,0.132382,25.154,-383.744203,-383.737745,-383.736801,-383.774758,8
17877,O=C1C2CNCC1O2,1.9218,60.51,-0.2374,-0.0227,0.2147,0.121345,24.368,-399.780678,-399.774419,-399.773475,-399.811012,8
17878,O=C1C2COCC1N2,2.1237,61.08,-0.2483,-0.0125,0.2358,0.121271,24.224,-399.778742,-399.772524,-399.77158,-399.808996,8
17879,O=C1C2COCC1O2,0.7849,57.23,-0.2595,-0.0306,0.2289,0.107912,23.614,-419.654669,-419.648286,-419.647342,-419.685536,8
17880,CC1C2CC1C=CC2,0.2211,78.89,-0.2282,0.0242,0.2524,0.179782,28.599,-311.87082,-311.863926,-311.862982,-311.901264,8
17881,CC1C2CC1N=CO2,2.0576,66.9,-0.243,0.0178,0.2608,0.144767,25.919,-363.858162,-363.851683,-363.850739,-363.888395,8
17882,CC1C2CC=CC1O2,1.7523,70.87,-0.2321,0.0057,0.2379,0.155664,27.194,-347.791965,-347.785268,-347.784324,-347.822322,8
17883,OC1C2CC1C=CC2,1.1292,71.75,-0.229,0.0203,0.2494,0.156344,27.32,-347.79648,-347.789897,-347.788953,-347.826635,8
17884,OC1C2CC1N=CO2,2.4472,59.77,-0.244,0.0133,0.2572,0.121192,24.69,-399.78125,-399.775078,-399.774134,-399.811154,8
17885,OC1C2CC=CC1O2,1.5795,63.66,-0.2422,-0.0081,0.2341,0.132563,25.528,-383.721571,-383.715354,-383.71441,-383.751482,8
17886,CC1C2CC1CCC2,0.0778,80.68,-0.2678,0.0845,0.3523,0.203814,30.03,-313.077874,-313.070587,-313.069643,-313.108771,8
17887,CC1C2CC1COC2,1.3956,74.07,-0.2449,0.0895,0.3344,0.179527,28.494,-348.996132,-348.989029,-348.988085,-349.026984,8
17888,CC1C2CC1OCC2,1.3999,73.79,-0.2316,0.0868,0.3184,0.179614,28.673,-348.994647,-348.987562,-348.986618,-349.02542,8
17889,CC1C2CC1OCO2,1.6002,66.63,-0.2417,0.0893,0.331,0.155575,27.213,-384.915691,-384.908868,-384.907923,-384.946277,8
17890,CC1C2CCCC1O2,1.7161,72.76,-0.234,0.0786,0.3126,0.180032,28.517,-349.001723,-348.994611,-348.993667,-349.032712,8
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17912,CC1C2CCC1C=C2,0.1925,77.78,-0.2316,0.0263,0.2579,0.180402,28.187,-311.88423,-311.877521,-311.876577,-311.91447,8
17913,CC1C2COC1C=C2,1.4816,70.75,-0.2368,0.0111,0.248,0.156234,26.72,-347.803327,-347.796815,-347.795871,-347.833498,8
17914,OC1C2CCC1C=C2,1.5664,70.55,-0.2403,0.0201,0.2604,0.156844,27.042,-347.812246,-347.805751,-347.804806,-347.84232,8
17915,OC1C2COC1C=C2,1.4634,63.57,-0.2447,0.0029,0.2476,0.133224,25.046,-383.732997,-383.726997,-383.726053,-383.762651,8
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17918,CC1C2COC1CO2,1.4095,66.1,-0.2414,0.0868,0.3283,0.1562,26.56,-384.941512,-384.934859,-384.933915,-384.971961,8
17919,CC1C2COC1OC2,2.4928,65.75,-0.2472,0.0841,0.3314,0.156524,26.345,-384.949535,-384.942932,-384.941988,-384.979973,8
17920,OC1C2CCC1CC2,1.5358,72.25,-0.2475,0.0625,0.31,0.180852,28.47,-349.026676,-349.019727,-349.018783,-349.057325,8
17921,OC1C2CCC1OC2,0.9586,65.81,-0.2349,0.0658,0.3007,0.15682,26.834,-384.947041,-384.94043,-384.939486,-384.977366,8
17922,OC1C2COC1CO2,2.041,59.13,-0.2428,0.0612,0.3041,0.132496,25.407,-420.862928,-420.856524,-420.85558,-420.893123,8
17923,OC1C2COC1OC2,1.6715,58.32,-0.251,0.0778,0.3288,0.133328,24.859,-420.874571,-420.868419,-420.867475,-420.904546,8
17924,CC12C3CC1CC2C3,0.3286,77.92,-0.25,0.0868,0.3369,0.179038,28.294,-311.838802,-311.831965,-311.831021,-311.86917,8
17925,CC12C3CC1OC2C3,1.8855,70.76,-0.234,0.0781,0.3121,0.154992,26.783,-347.762228,-347.755627,-347.754683,-347.792484,8
17926,CC12C3CN1CC2O3,0.9827,67.17,-0.2104,0.0635,0.2739,0.143259,25.938,-363.793966,-363.787517,-363.786573,-363.824098,8
17927,OC12C3CC1CC2C3,1.211,70.39,-0.2302,0.0747,0.3049,0.155449,27.171,-347.762379,-347.755828,-347.754884,-347.792482,8
17928,OC12C3CC1OC2C3,0.8521,63.38,-0.2416,0.0629,0.3045,0.131526,25.529,-383.685112,-383.678877,-383.677933,-383.714995,8
17929,CC12C3CC1=CCC23,0.8432,78.67,-0.2054,-0.0276,0.1778,0.154341,27.461,-310.57349,-310.566737,-310.565793,-310.603824,8
17930,CC12C3CC=C1CN23,0.7808,75.25,-0.2068,-0.034,0.1728,0.142514,26.882,-326.610451,-326.603766,-326.602822,-326.640718,8
17931,CC12C3CN=C1OC23,3.8759,65.69,-0.2154,-0.0545,0.1608,0.117532,25.938,-362.525854,-362.519212,-362.518268,-362.556224,8
17932,NC12C3CN=C1OC23,3.2135,62.1,-0.2083,-0.0562,0.1521,0.106709,25.593,-378.56878,-378.562351,-378.561407,-378.598834,8
17933,OC12C3CC1=CCC23,1.2579,71.27,-0.2108,-0.0369,0.1739,0.130709,26.329,-346.493152,-346.486722,-346.485777,-346.523136,8
17934,OC12C3CN=C1NC23,3.2194,62.89,-0.2197,-0.0591,0.1605,0.106821,25.182,-378.565421,-378.559149,-378.558205,-378.595319,8
17935,OC12C3CN=C1OC23,2.9472,58.62,-0.2177,-0.062,0.1557,0.093877,24.814,-398.444202,-398.43794,-398.436996,-398.474113,8
17936,CC12C3CC1C=CC23,0.5465,75.62,-0.2162,0.0214,0.2377,0.15563,26.933,-310.646914,-310.640405,-310.639461,-310.67701,8
17937,CC12C3OC1C=CC23,1.7388,68.27,-0.2225,0.0024,0.2249,0.131234,25.694,-346.561722,-346.555395,-346.55445,-346.591732,8
17938,OC12C3CC1C=CC23,0.8625,68.3,-0.22,0.0186,0.2386,0.132161,25.689,-346.569425,-346.563318,-346.562373,-346.599087,8
17939,OC12C3NC1C=CC23,1.9203,65.41,-0.2199,0.0075,0.2274,0.120668,25.107,-362.610707,-362.604696,-362.603752,-362.640294,8
17940,OC12C3OC1C=CC23,2.217,61.23,-0.2295,-0.0028,0.2267,0.107683,24.513,-382.483028,-382.477086,-382.476142,-382.5126,8
17941,CC12C3CC1CCC23,0.3331,77.64,-0.2389,0.0903,0.3293,0.179671,28.312,-311.861715,-311.854806,-311.853861,-311.892262,8
17942,CC12C3CC1COC23,1.7372,70.51,-0.2219,0.095,0.3169,0.155544,26.774,-347.778847,-347.77218,-347.771236,-347.809248,8
17943,CC12C3CC1OCC23,1.664,70.57,-0.2326,0.0933,0.3259,0.155689,26.751,-347.781485,-347.774824,-347.77388,-347.811888,8
17944,CC12C3CCC1OC23,1.8233,70.2,-0.2197,0.0895,0.3092,0.155444,26.896,-347.778944,-347.772233,-347.771289,-347.809421,8
17945,CC12C3COC1CN23,0.8347,66.77,-0.229,0.0897,0.3187,0.143872,25.994,-363.818953,-363.812413,-363.811469,-363.849254,8
17946,CC12C3OC1COC23,2.3816,63.21,-0.2149,0.0733,0.2882,0.131174,25.355,-383.690675,-383.684217,-383.683272,-383.720999,8
17947,OC12C3CC1CCC23,1.3291,70.02,-0.236,0.076,0.3119,0.156043,27.194,-347.782091,-347.775503,-347.774559,-347.812299,8
17948,OC12C3CC1COC23,1.0367,62.99,-0.2213,0.0703,0.2916,0.131864,25.67,-383.69861,-383.692257,-383.691313,-383.72868,8
17949,OC12C3CC1OCC23,1.1459,62.98,-0.227,0.0735,0.3006,0.132058,25.603,-383.701023,-383.694711,-383.693767,-383.731043,8
17950,OC12C3CCC1OC23,0.8729,62.81,-0.2215,0.0701,0.2916,0.131979,25.605,-383.69911,-383.692827,-383.691883,-383.729121,8
17951,OC12C3NC1COC23,1.6578,59.45,-0.2086,0.0665,0.2751,0.120582,24.804,-399.735587,-399.729413,-399.728469,-399.76552,8
17952,OC12C3OC1COC23,2.1787,55.9,-0.2197,0.0604,0.2801,0.107495,24.224,-419.609618,-419.603505,-419.602561,-419.639548,8
17953,C1=CC=CC=CC=C1,0.0,80.6,-0.2046,-0.0464,0.1583,0.132277,26.578,-309.473909,-309.467162,-309.466218,-309.504417,8
17954,C1C=CCC=CC=C1,0.1969,81.13,-0.213,-0.0278,0.1852,0.156361,27.969,-310.667346,-310.660186,-310.659242,-310.699001,8
17955,C1CC=CC=CC=C1,0.4819,83.78,-0.2089,-0.0305,0.1784,0.156575,27.655,-310.678807,-310.671825,-310.670881,-310.709743,8
17956,C1CC=CCC=CC1,0.2958,80.96,-0.225,0.0065,0.2314,0.179775,29.65,-311.874196,-311.866806,-311.865861,-311.905395,8
17957,C1COC=NCC=C1,2.2119,69.98,-0.2397,-0.0067,0.233,0.144153,27.121,-363.853658,-363.8466,-363.845656,-363.884718,8
17958,C1C=CCOCC=C1,1.3261,73.74,-0.239,-0.0101,0.229,0.155747,28.048,-347.786283,-347.77917,-347.778226,-347.817296,8
17959,C1CC=CCCC=C1,0.1534,81.62,-0.2339,0.025,0.2589,0.179883,29.543,-311.874747,-311.867294,-311.86635,-311.90628,8
17960,C1CN=COCC=C1,1.6938,70.83,-0.2417,0.0115,0.2532,0.14398,27.043,-363.855492,-363.848471,-363.847527,-363.88657,8
17961,C1COCC=CC=C1,1.1307,76.53,-0.2185,-0.0137,0.2048,0.155894,27.739,-347.800239,-347.793203,-347.792259,-347.831161,8
17962,C1CCC=CC=CC1,0.4863,83.06,-0.2151,-0.0093,0.2059,0.180062,29.347,-311.882786,-311.875478,-311.874534,-311.913902,8
17963,C1COCOCC=C1,2.1356,69.1,-0.2465,0.0057,0.2522,0.155911,27.736,-384.925663,-384.918556,-384.917612,-384.956739,8
17964,C1CCOCC=CC1,1.3518,75.85,-0.2366,0.0101,0.2467,0.179577,29.553,-348.999821,-348.992348,-348.991403,-349.031206,8
17965,C1CCCC=CCC1,0.2915,83.0,-0.2339,0.0253,0.2592,0.203538,31.111,-313.085473,-313.077743,-313.076799,-313.117008,8
17966,C1CCN=COCC1,2.2701,71.91,-0.2486,0.0098,0.2584,0.167977,28.498,-365.06691,-365.059556,-365.058612,-365.098253,8
17967,C1COCCOC=N1,1.4003,65.62,-0.2383,0.02,0.2583,0.144193,26.994,-400.983067,-400.975824,-400.974879,-401.014867,8
17968,C1COCC=CCO1,0.9267,68.77,-0.2368,-0.0062,0.2306,0.155718,27.962,-384.913462,-384.906275,-384.90533,-384.944591,8
17969,C1CC=CCCOC1,1.0795,76.66,-0.2358,0.0228,0.2586,0.179429,29.531,-349.004813,-348.997377,-348.996433,-349.036092,8
17970,C1CN=COCOC1,1.8529,65.24,-0.2524,0.0053,0.2576,0.144274,26.744,-400.993101,-400.986103,-400.985159,-401.024122,8
17971,C1CCCCCCC1,0.0427,83.98,-0.284,0.0785,0.3625,0.227422,32.614,-314.288168,-314.280069,-314.279125,-314.320104,8
17972,C1CCCOCCC1,1.1173,77.69,-0.2373,0.0842,0.3215,0.203465,30.96,-350.211153,-350.203384,-350.20244,-350.242751,8
17973,C1CCOCCOC1,1.0802,70.62,-0.2371,0.0793,0.3164,0.179278,29.591,-386.121208,-386.113508,-386.112564,-386.153178,8
17974,C1CCOCOCC1,0.7727,71.01,-0.2548,0.0903,0.3451,0.179711,29.273,-386.139947,-386.132381,-386.131436,-386.171598,8
17975,C1COCCCOC1,1.116,70.89,-0.2389,0.0765,0.3155,0.1794,29.448,-386.127688,-386.120043,-386.119099,-386.159556,8
17976,C1COCOCCO1,0.7667,64.62,-0.2421,0.0962,0.3382,0.155712,27.599,-422.057592,-422.050379,-422.049435,-422.088869,8
17977,C#CC1CC2CCC12,0.7548,76.97,-0.2521,0.0483,0.3005,0.154271,28.795,-310.608893,-310.601532,-310.600588,-310.640634,8
17978,C#CC1CC2COC12,2.1321,70.07,-0.241,0.0438,0.2848,0.130369,27.05,-346.529488,-346.52236,-346.521416,-346.561205,8
17979,C#CC1CC2OCC12,1.6549,69.71,-0.2437,0.0412,0.2849,0.130399,27.087,-346.530544,-346.523456,-346.522511,-346.562089,8
17980,C#CC1NC2COC12,2.5777,66.78,-0.2348,0.0314,0.2661,0.118877,26.476,-362.565691,-362.558735,-362.557791,-362.597018,8
17981,C#CC1OC2CCC12,1.7895,69.74,-0.2457,0.0196,0.2653,0.130223,27.142,-346.530614,-346.523525,-346.52258,-346.562169,8
17982,C#CC1OC2CNC12,2.6311,66.75,-0.2281,0.0225,0.2506,0.118729,26.612,-362.566016,-362.559028,-362.558083,-362.597315,8
17983,C#CC1OC2COC12,1.2725,62.95,-0.2486,0.0132,0.2618,0.106386,25.386,-382.44838,-382.441602,-382.440658,-382.479533,8
17984,N#CC1CC2CCC12,4.1561,71.5,-0.2889,0.0278,0.3167,0.14414,26.629,-326.717738,-326.710739,-326.709795,-326.749411,8
17985,N#CC1CC2CCN12,3.6268,67.95,-0.2327,0.0069,0.2395,0.13241,25.752,-342.749197,-342.742328,-342.741384,-342.780902,8
17986,N#CC1CC2COC12,5.3501,64.72,-0.2636,0.0223,0.2859,0.12025,24.893,-362.637502,-362.630764,-362.629819,-362.668996,8
17987,N#CC1CC2OCC12,4.1048,64.41,-0.2596,0.02,0.2797,0.120225,24.944,-362.638208,-362.63149,-362.630545,-362.669589,8
17988,N#CC1CN2CCC12,2.5588,67.83,-0.2327,0.019,0.2516,0.13255,25.598,-342.750806,-342.743933,-342.742989,-342.782711,8
17989,N#CC1NC2CCC12,4.6807,68.34,-0.2446,0.0154,0.2601,0.132508,26.163,-342.75497,-342.748109,-342.747165,-342.786235,8
17990,N#CC1NC2CNC12,5.8236,65.31,-0.2348,0.0187,0.2536,0.121026,25.636,-358.791606,-358.784859,-358.783914,-358.822652,8
17991,N#CC1NC2COC12,5.8497,61.44,-0.2557,0.0096,0.2653,0.108593,24.446,-378.672451,-378.665855,-378.664911,-378.703563,8
17992,N#CC1OC2CCC12,4.2865,64.36,-0.2709,-0.0025,0.2684,0.119926,25.108,-362.636231,-362.629491,-362.628547,-362.667609,8
17993,N#CC1OC2CNC12,5.5323,61.47,-0.2453,0.0004,0.2457,0.108422,24.596,-378.672098,-378.665472,-378.664527,-378.703158,8
17994,N#CC1OC2COC12,4.7747,57.69,-0.274,-0.0099,0.2641,0.096066,23.368,-398.552859,-398.546437,-398.545493,-398.583803,8
17995,O=CC1CC2CCC12,2.9929,71.75,-0.2404,-0.0249,0.2155,0.154324,27.618,-347.783313,-347.775928,-347.774984,-347.815927,8
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18000,O=CC1OC2CCC12,3.5458,64.36,-0.2449,-0.0293,0.2156,0.130127,25.914,-383.70694,-383.699863,-383.698919,-383.738999,8
18001,O=CC1OC2CNC12,3.8775,60.83,-0.2337,-0.0278,0.2058,0.118733,25.49,-399.746101,-399.739131,-399.738187,-399.777843,8
18002,O=CC1OC2COC12,3.3381,57.32,-0.2536,-0.0391,0.2144,0.106234,24.387,-419.627027,-419.620211,-419.619266,-419.658737,8
18003,O=CN1CC2CCC12,4.3197,70.3,-0.2373,0.0271,0.2644,0.143463,26.444,-363.856967,-363.849741,-363.848797,-363.88949,8
18004,O=CN1CC2OCC12,3.6415,63.3,-0.2478,0.018,0.2657,0.119557,24.756,-399.775616,-399.768716,-399.767772,-399.807777,8
18005,CN=C1NC2COC12,3.5179,68.25,-0.2274,0.0138,0.2412,0.131005,26.922,-379.874068,-379.866692,-379.865748,-379.905945,8
18006,CN=C1OC2CCC12,2.2334,71.23,-0.2441,0.03,0.2741,0.142686,27.388,-363.842838,-363.835327,-363.834383,-363.875093,8
18007,CN=C1OC2CNC12,2.9792,67.87,-0.234,0.0214,0.2554,0.131212,26.807,-379.875008,-379.867625,-379.866681,-379.907037,8
18008,CN=C1OC2COC12,2.4807,64.42,-0.2518,0.0057,0.2575,0.11877,25.682,-399.755953,-399.748763,-399.747819,-399.787862,8
18009,CCC1CC2CCC12,0.1428,81.42,-0.2591,0.0809,0.3401,0.201458,31.418,-313.049409,-313.041278,-313.040334,-313.082147,8
18010,CCC1CC2COC12,1.62,74.33,-0.239,0.0745,0.3135,0.17781,29.58,-348.973984,-348.966178,-348.965234,-349.006361,8
18011,CCC1CC2OCC12,1.8163,74.16,-0.2376,0.0788,0.3164,0.17771,29.669,-348.972104,-348.964255,-348.963311,-349.00473,8
18012,CCC1OC2CCC12,1.5906,74.5,-0.236,0.0801,0.3161,0.177619,29.81,-348.977685,-348.969842,-348.968898,-349.010138,8
18013,CCC1OC2COC12,1.0645,67.47,-0.2457,0.0623,0.308,0.153884,28.002,-384.899179,-384.891683,-384.890739,-384.931193,8
18014,CCN1CC2OCC12,2.0713,72.36,-0.2119,0.0753,0.2873,0.165704,28.864,-365.008179,-365.0005,-364.999556,-365.040314,8
18015,COC1CC2CCC12,1.0048,74.88,-0.2419,0.0779,0.3198,0.177693,29.695,-348.967574,-348.959729,-348.958785,-349.0,8
18016,COC1CC2COC12,1.623,67.64,-0.2304,0.0594,0.2898,0.153918,27.86,-384.887521,-384.879931,-384.878986,-384.92007,8
18017,COC1CC2OCC12,2.2011,67.65,-0.238,0.0731,0.3112,0.153875,28.003,-384.889248,-384.881679,-384.880735,-384.92147,8
18018,COC1CN2CCC12,1.4148,71.16,-0.2099,0.0677,0.2776,0.166188,28.648,-365.000754,-364.993043,-364.992099,-365.033281,8
18019,OCC1CC2CCC12,1.2576,74.31,-0.2584,0.0768,0.3352,0.178037,30.142,-348.969384,-348.961447,-348.960502,-349.002088,8
18020,OCC1CC2COC12,0.4565,67.17,-0.2419,0.0725,0.3143,0.154413,28.301,-384.89425,-384.886644,-384.8857,-384.926566,8
18021,OCC1CC2OCC12,1.8312,67.1,-0.2395,0.0725,0.312,0.154231,28.409,-384.89204,-384.884379,-384.883435,-384.924639,8
18022,OCC1NC2COC12,3.2124,63.55,-0.2371,0.0618,0.2989,0.143791,27.153,-400.936699,-400.929542,-400.928597,-400.968397,8
18023,OCC1OC2CCC12,2.619,66.93,-0.2444,0.0622,0.3066,0.154714,28.168,-384.898742,-384.891318,-384.890374,-384.930858,8
18024,OCC1OC2CNC12,3.6354,63.66,-0.2264,0.0632,0.2896,0.143357,27.535,-400.937407,-400.930125,-400.929181,-400.969208,8
18025,OCC1OC2COC12,2.4728,59.95,-0.2533,0.0478,0.3011,0.130907,26.403,-420.819608,-420.812517,-420.811573,-420.851275,8
18026,C1CC2=CCCCC12,0.2703,81.65,-0.2246,0.0311,0.2557,0.180262,28.164,-311.876985,-311.87009,-311.869145,-311.907712,8
18027,C1CC2=CCCOC12,1.1692,74.4,-0.2332,0.017,0.2502,0.156183,26.748,-347.791891,-347.785209,-347.784265,-347.822507,8
18028,C1CC2=CCOCC12,1.4368,74.67,-0.2335,0.0228,0.2563,0.156231,26.597,-347.790552,-347.78389,-347.782946,-347.821135,8
18029,C1NC2=NCCOC12,1.2916,66.1,-0.233,0.0194,0.2523,0.133565,25.105,-379.898944,-379.892478,-379.891534,-379.929519,8
18030,C1OC2=NCCCC12,3.6733,68.82,-0.2405,0.0294,0.2699,0.145609,25.387,-363.863054,-363.856603,-363.855659,-363.893513,8
18031,C1OC2=NCCNC12,4.0427,65.68,-0.2354,0.0232,0.2586,0.134337,24.588,-379.896768,-379.890496,-379.889552,-379.927034,8
18032,C1OC2=NCCOC12,2.2915,61.63,-0.2539,0.0096,0.2635,0.121078,24.066,-399.774852,-399.768539,-399.76759500000003,-399.805364,8
18033,C1OC2CCCC=C12,1.7981,73.82,-0.2336,0.0187,0.2524,0.156395,26.519,-347.793032,-347.786371,-347.785427,-347.823628,8
18034,C1OC2COCC=C12,1.7682,66.98,-0.2412,0.0085,0.2496,0.132372,24.936,-383.704622,-383.698216,-383.697272,-383.735036,8
18035,C1CC2C=CCCC12,0.2227,79.8,-0.2323,0.0292,0.2615,0.180627,27.831,-311.87845,-311.871658,-311.870713,-311.909124,8
18036,C1CC2C=CCOC12,1.0807,73.2,-0.2391,0.0204,0.2595,0.156209,26.437,-347.797233,-347.790619,-347.789675,-347.827842,8
18037,C1CC2N=COCC12,2.0727,68.12,-0.2404,0.0271,0.2675,0.145521,25.113,-363.86494,-363.858541,-363.857597,-363.895444,8
18038,C1NC2COC=NC12,1.7485,64.14,-0.2209,0.02,0.2409,0.134284,24.467,-379.899752,-379.893379,-379.892435,-379.930476,8
18039,C1OC2C=CCCC12,2.0214,72.3,-0.2402,0.0128,0.253,0.156753,26.119,-347.798955,-347.792339,-347.791395,-347.829749,8
18040,C1OC2C=CCOC12,1.9862,65.66,-0.2487,0.0033,0.2521,0.132275,24.739,-383.715352,-383.708903,-383.707959,-383.746097,8
18041,C1OC2CCC=CC12,1.6923,72.2,-0.2395,0.0184,0.2578,0.156665,26.217,-347.799915,-347.793257,-347.792313,-347.830782,8
18042,C1OC2COC=NC12,1.6588,61.18,-0.2521,0.0176,0.2697,0.121596,23.382,-399.786074,-399.779868,-399.778924,-399.816603,8
18043,C1CC2CC=CCC12,0.2979,78.29,-0.2358,0.0267,0.2625,0.180235,27.915,-311.875439,-311.868467,-311.867522,-311.906717,8
18044,C1CC2OC=NCC12,2.2815,67.87,-0.2449,0.0321,0.2771,0.145183,25.252,-363.864295,-363.857783,-363.856838,-363.89513,8
18045,C1NC2CN=COC12,3.1433,64.69,-0.228,0.0336,0.2616,0.133866,24.458,-379.90329,-379.896912,-379.895968,-379.933993,8
18046,C1OC2CC=CCC12,1.6631,71.47,-0.239,0.0183,0.2573,0.156421,26.266,-347.796919,-347.790152,-347.789207,-347.82828,8
18047,C1OC2CN=COC12,2.3932,60.74,-0.2462,0.0211,0.2674,0.121169,23.548,-399.784576,-399.778221,-399.777276,-399.815675,8
18048,C1CC2CCCCC12,0.131,80.82,-0.2718,0.0825,0.3543,0.204466,29.271,-313.083358,-313.076308,-313.075364,-313.114203,8
18049,C1CC2COCCC12,1.3015,73.7,-0.2412,0.08,0.3211,0.180731,27.603,-349.000344,-348.993568,-348.992624,-349.031016,8
18050,C1CC2OCCCC12,1.2694,74.38,-0.2375,0.0847,0.3222,0.180265,27.823,-349.005318,-348.998483,-348.997539,-349.036025,8
18051,C1CC2OCCOC12,0.1328,67.32,-0.2302,0.0815,0.3117,0.156332,26.32,-384.923517,-384.916955,-384.916011,-384.954,8
18052,C1CC2OCOCC12,1.8083,67.15,-0.2532,0.0839,0.3371,0.156651,25.984,-384.929338,-384.922825,-384.921881,-384.959836,8
18053,C1OC2CCCCC12,1.6752,73.76,-0.2393,0.0826,0.3219,0.180584,27.58,-349.006566,-348.999643,-348.998699,-349.037636,8
18054,C1OC2CCCOC12,1.7124,67.3,-0.2454,0.0863,0.3317,0.156293,26.166,-384.92638,-384.919693,-384.918749,-384.957204,8
18055,C1OC2CCOCC12,0.9167,66.72,-0.2399,0.0773,0.3171,0.156869,25.868,-384.923051,-384.91644,-384.915496,-384.953872,8
18056,C1OC2COCCC12,2.5453,67.08,-0.2399,0.0824,0.3222,0.156644,25.912,-384.922137,-384.915489,-384.914545,-384.953021,8
18057,C1OC2COCOC12,2.3391,60.1,-0.2536,0.0754,0.329,0.132622,24.315,-420.847525,-420.841139,-420.840194,-420.878243,8
18058,C#CCC1C2CCC12,0.931,76.9,-0.2472,0.0611,0.3083,0.153666,29.612,-310.602386,-310.594674,-310.59373,-310.634812,8
18059,C#CCC1C2COC12,1.9534,70.01,-0.2405,0.0572,0.2977,0.12962,27.981,-346.517516,-346.510074,-346.50913,-346.549651,8
18060,C#CCN1C2CCC12,1.4482,73.69,-0.2384,0.0485,0.287,0.141713,28.666,-326.635206,-326.62771,-326.626766,-326.667391,8
18061,N#CCC1C2CCC12,4.2544,71.89,-0.27,0.041,0.3109,0.143589,27.425,-326.711563,-326.704268,-326.703324,-326.743718,8
18062,N#CCC1C2CCN12,4.8606,68.05,-0.2458,0.0328,0.2786,0.13193,26.546,-342.746332,-342.739195,-342.738251,-342.778328,8
18063,N#CCC1C2COC12,4.843,64.99,-0.2565,0.0368,0.2933,0.119507,25.799,-362.626266,-362.619237,-362.618293,-362.658151,8
18064,N#CCN1C2CCC12,4.5849,68.79,-0.2599,0.0274,0.2873,0.131391,26.599,-342.742942,-342.735805,-342.73486,-342.775028,8
18065,N=COC1C2CCC12,3.4717,70.03,-0.2539,0.0222,0.2761,0.142833,27.404,-363.824025,-363.816571,-363.815627,-363.856499,8
18066,N=COC1C2COC12,3.5416,62.74,-0.2477,0.0257,0.2734,0.118827,25.747,-399.735822,-399.728736,-399.727792,-399.767751,8
18067,O=CCC1C2CCC12,3.1006,72.41,-0.2423,-0.0175,0.2249,0.153724,28.317,-347.78077,-347.773099,-347.772155,-347.813708,8
18068,O=CCC1C2CCN12,2.9359,67.89,-0.2336,-0.025,0.2087,0.142264,27.39,-363.8172,-363.809728,-363.808784,-363.849871,8
18069,O=CCC1C2COC12,3.2627,65.33,-0.2464,-0.0196,0.2268,0.129554,26.753,-383.696151,-383.688687,-383.687743,-383.729114,8
18070,O=CCN1C2CCC12,3.0024,68.75,-0.247,-0.0227,0.2243,0.141443,27.621,-363.815842,-363.808288,-363.807343,-363.848721,8
18071,O=CNC1C2CCC12,3.5809,68.6,-0.2432,0.0295,0.2727,0.14332,27.535,-363.854274,-363.846825,-363.845881,-363.886989,8
18072,O=CNC1C2COC12,2.6905,62.74,-0.2399,0.0277,0.2676,0.119373,25.808,-399.769675,-399.762591,-399.761647,-399.801874,8
18073,O=COC1C2CCC12,4.1194,65.04,-0.2679,0.004,0.2719,0.130626,26.421,-383.726918,-383.719676,-383.718732,-383.759036,8
18074,O=COC1C2COC12,4.6384,57.89,-0.2581,0.008,0.2661,0.106648,24.737,-419.638893,-419.632035,-419.631091,-419.670453,8
18075,CC#CC1C2CCC12,0.1964,80.78,-0.2267,0.0575,0.2842,0.153725,29.664,-310.617901,-310.609696,-310.608752,-310.652364,8
18076,CC#CC1C2CCN12,1.9961,77.26,-0.2212,0.0392,0.2604,0.142024,28.814,-326.654692,-326.646629,-326.645684,-326.688899,8
18077,CC#CC1C2COC12,1.4475,73.84,-0.2224,0.0542,0.2766,0.129543,28.095,-346.530283,-346.522349,-346.521405,-346.563995,8
18078,CCCC1C2CCC12,0.2126,81.95,-0.2467,0.0872,0.3339,0.201124,32.112,-313.046206,-313.03774,-313.036796,-313.079629,8
18079,CCCC1C2COC12,1.5794,74.94,-0.2319,0.0783,0.3102,0.176997,30.55,-348.961888,-348.953638,-348.952694,-348.995284,8
18080,CCOC1C2CCC12,0.9986,75.26,-0.2373,0.0866,0.3239,0.177057,30.521,-348.967784,-348.959591,-348.958647,-349.000812,8
18081,CCOC1C2COC12,1.3962,67.86,-0.2268,0.0697,0.2965,0.153052,28.888,-384.878059,-384.870131,-384.869187,-384.911695,8
18082,COCC1C2CCC12,0.866,75.62,-0.2481,0.0853,0.3334,0.177414,30.273,-348.958231,-348.950033,-348.949089,-348.991491,8
18083,COCC1C2CCN12,2.0313,71.84,-0.228,0.0776,0.3055,0.165702,29.472,-364.99413,-364.986023,-364.985079,-365.027409,8
18084,COCC1C2COC12,1.762,68.52,-0.2362,0.0792,0.3154,0.153228,28.743,-384.873385,-384.865403,-384.864459,-384.906484,8
18085,OCCC1C2CCC12,1.4445,74.69,-0.25,0.0804,0.3304,0.177768,30.821,-348.966368,-348.958138,-348.957194,-348.999556,8
18086,OCCC1C2CCN12,0.4297,70.91,-0.2259,0.0764,0.3024,0.166134,29.963,-365.004046,-364.995973,-364.995029,-365.037019,8
18087,OCCC1C2COC12,1.952,67.65,-0.2339,0.074,0.3079,0.153603,29.263,-384.881737,-384.873713,-384.872769,-384.914916,8
18088,OCCN1C2CCC12,2.946,71.92,-0.244,0.0861,0.33,0.166416,29.355,-365.007154,-364.999464,-364.99852,-365.039617,8
18089,C1C=CC2C=CCC12,0.2069,76.62,-0.2321,0.0198,0.2519,0.157084,25.716,-310.694109,-310.687685,-310.686741,-310.725093,8
18090,C1C=CC2N=COC12,1.7996,64.8,-0.247,0.0088,0.2557,0.122305,22.903,-362.69047,-362.684619,-362.683675,-362.720553,8
18091,C1N=CN2C=NCC12,0.9912,65.55,-0.232,0.0053,0.2373,0.123166,22.701,-358.860259,-358.854291,-358.853347,-358.890556,8
18092,C1C=CC2CC=CC12,0.1447,76.91,-0.2352,0.0284,0.2636,0.157143,25.679,-310.696154,-310.689815,-310.688871,-310.726622,8
18093,C1C=CC2OC=NC12,1.6762,64.85,-0.2477,0.005,0.2526,0.122393,22.867,-362.691228,-362.685403,-362.684458,-362.721236,8
18094,C1CC2=C(C1)CCC2,0.0533,81.05,-0.2125,0.0413,0.2538,0.180545,27.941,-311.905739,-311.898567,-311.897623,-311.93716,8
18095,C1CC2=C(C1)COC2,1.9195,73.8,-0.2189,0.0309,0.2498,0.15645,26.348,-347.819652,-347.812647,-347.811703,-347.851065,8
18096,C1C2=C(CO1)COC2,0.0003,66.73,-0.2286,0.0191,0.2477,0.132332,24.757,-383.731885,-383.725054,-383.724109,-383.763254,8
18097,C1CC2=CCCC2=C1,0.0,82.93,-0.1942,0.0023,0.1965,0.156719,26.461,-310.702923,-310.696122,-310.695178,-310.734176,8
18098,C1CN=C2C1=CCO2,3.7962,70.05,-0.2283,-0.0222,0.2061,0.122045,23.502,-362.68764,-362.681543,-362.680599,-362.717879,8
18099,C1CC2C=CCC2=C1,0.1725,78.68,-0.2241,0.0242,0.2483,0.156876,26.066,-310.689767,-310.683392,-310.682448,-310.720001,8
18100,C1CC2N=CNC2=N1,1.1695,66.13,-0.2335,-0.0049,0.2286,0.123227,23.352,-358.864717,-358.858851,-358.857907,-358.894504,8
18101,C1CN2C=NCC2=N1,2.8545,67.84,-0.214,-0.0042,0.2097,0.122616,23.303,-358.865809,-358.859511,-358.858567,-358.896612,8
18102,C1OC2C=CCC2=C1,1.6985,71.4,-0.2312,0.0149,0.2461,0.132706,24.534,-346.604908,-346.598709,-346.597765,-346.635129,8
18103,C1CC2CC=CC2=C1,0.4217,81.81,-0.2044,-0.0101,0.1943,0.157163,25.947,-310.696345,-310.690015,-310.689071,-310.726528,8
18104,C1OC2CC=CC2=C1,1.4075,74.3,-0.2149,-0.02,0.1949,0.133005,24.429,-346.611321,-346.605183,-346.604239,-346.641437,8
18105,C1CC2C=CCC2O1,1.3697,71.68,-0.2378,0.023,0.2608,0.157044,25.676,-347.826035,-347.819559,-347.818614,-347.856831,8
18106,C1CC2CC=CC2C1,0.1489,78.43,-0.2337,0.0313,0.265,0.18112,27.163,-311.902658,-311.895969,-311.895025,-311.933656,8
18107,C1CC2CC=CC2O1,1.6299,71.14,-0.2427,0.0198,0.2625,0.157324,25.57,-347.824893,-347.818446,-347.817502,-347.855701,8
18108,C1CC2N=COC2O1,1.0282,59.53,-0.2594,0.0164,0.2758,0.122509,22.752,-399.827847,-399.821958,-399.821014,-399.857981,8
18109,C1CC2OC=NC2C1,1.7059,66.68,-0.246,0.0247,0.2707,0.146251,24.436,-363.900523,-363.894355,-363.89341,-363.93087,8
18110,C1OC2CC=CC2O1,1.6497,64.18,-0.2505,0.0093,0.2598,0.13335,23.97,-383.751348,-383.745158,-383.744214,-383.781903,8
18111,C1OCC2C=CCC12,1.4521,71.71,-0.2386,0.0258,0.2643,0.157329,25.418,-347.821623,-347.815163,-347.814219,-347.852591,8
18112,C1OCC2N=COC12,1.9824,60.08,-0.2559,0.0177,0.2736,0.122398,22.647,-399.81744,-399.811578,-399.810634,-399.847495,8
18113,C1CC2=CCCC2O1,1.347,73.56,-0.2358,0.0188,0.2545,0.156699,26.118,-347.818363,-347.811667,-347.810722,-347.849343,8
18114,C1CC2=CCOC2O1,3.0075,66.44,-0.25,0.001,0.251,0.132789,24.456,-383.73927,-383.732828,-383.731884,-383.770124,8
18115,C1CC2CCC=C2C1,0.3341,80.68,-0.2222,0.028,0.2501,0.180625,27.732,-311.900317,-311.893418,-311.892474,-311.931335,8
18116,C1CC2CCN=C2O1,3.8226,68.65,-0.2416,0.0318,0.2735,0.146078,24.842,-363.889045,-363.882746,-363.881802,-363.919398,8
18117,C1CC2COCC2=C1,1.5473,73.41,-0.2339,0.0163,0.2502,0.156813,26.031,-347.815536,-347.808895,-347.807951,-347.846333,8
18118,C1CC2OCC=C2C1,1.7064,73.57,-0.2259,0.0171,0.2429,0.156507,26.206,-347.817636,-347.810913,-347.809969,-347.848646,8
18119,C1OC2CCN=C2O1,2.4935,61.37,-0.2557,0.0163,0.272,0.121916,23.31,-399.805616,-399.799561,-399.798617,-399.835787,8
18120,C1CN2CCN=C2O1,4.1399,65.63,-0.2163,0.0568,0.2731,0.134801,23.771,-379.939598,-379.933393,-379.932449,-379.969902,8
18121,C1OC2COCC2=C1,1.8697,66.37,-0.2394,0.003,0.2424,0.132638,24.519,-383.730092,-383.723647,-383.722703,-383.760811,8
18122,C1CC2CCCC2C1,0.1317,80.66,-0.2937,0.077,0.3707,0.204933,28.818,-313.10836,-313.1013,-313.100356,-313.139786,8
18123,C1CC2CCOC2C1,1.4946,73.14,-0.2399,0.0779,0.3179,0.181097,27.175,-349.031993,-349.025215,-349.024271,-349.063055,8
18124,C1CC2CCOC2O1,2.7831,65.56,-0.2507,0.0687,0.3194,0.15743,25.405,-384.961347,-384.954728,-384.953784,-384.993142,8
18125,C1CC2COCC2C1,1.6124,73.2,-0.2461,0.0726,0.3187,0.181306,27.047,-349.026991,-349.020172,-349.019228,-349.05836,8
18126,C1CC2COCC2O1,1.6939,65.84,-0.2426,0.0737,0.3163,0.157316,25.48,-384.949853,-384.94331,-384.942366,-384.980771,8
18127,C1CC2OCCC2O1,0.4262,66.4,-0.2454,0.0793,0.3247,0.156783,25.735,-384.955577,-384.948891,-384.947947,-384.986712,8
18128,C1CC2OCOC2C1,1.645,65.79,-0.2496,0.0759,0.3254,0.157178,25.567,-384.957923,-384.951392,-384.950448,-384.98885,8
18129,C1OC2COCC2O1,0.0208,58.63,-0.248,0.0721,0.3201,0.133343,23.88,-420.873923,-420.867631,-420.866687,-420.904677,8
18130,C1OCC2COCC12,0.1434,65.86,-0.2463,0.0674,0.3137,0.15757,25.319,-384.944126,-384.93751,-384.936566,-384.975606,8
18131,CC1C2C(CN12)C#N,4.4136,69.12,-0.2494,0.0233,0.2727,0.131357,27.345,-342.749851,-342.742533,-342.741589,-342.781384,8
18132,CC1C2CC(C#C)C12,0.7979,77.2,-0.2504,0.049,0.2994,0.153407,30.315,-310.605302,-310.597524,-310.59658,-310.63698,8
18133,CC1C2CC(C#C)N12,1.6699,73.7,-0.229,0.0311,0.26,0.14167,29.474,-326.641446,-326.633832,-326.632888,-326.672901,8
18134,CC1C2CC(C#N)C12,4.1684,71.81,-0.2765,0.0287,0.3052,0.143229,28.173,-326.714419,-326.707008,-326.706063,-326.745942,8
18135,CC1C2CC(C#N)N12,3.9336,68.33,-0.2501,0.0096,0.2597,0.131354,27.418,-342.748702,-342.741431,-342.740487,-342.780007,8
18136,CC1C2NC(C#N)C12,4.8074,68.37,-0.2368,0.0149,0.2517,0.131465,27.669,-342.745508,-342.738164,-342.73722,-342.777033,8
18137,CC1C2OC(C#C)C12,1.7048,70.03,-0.2379,0.0191,0.257,0.129004,28.794,-346.519929,-346.512348,-346.511403,-346.551571,8
18138,CC1C2OC(C#N)C12,4.3023,64.75,-0.2618,-0.003,0.2588,0.118691,26.75,-362.625468,-362.618246,-362.617301,-362.656923,8
18139,CN1C2CC(C#N)C12,3.6264,68.91,-0.2498,0.0235,0.2733,0.131199,27.325,-342.747309,-342.740017,-342.739072,-342.778758,8
18140,OC1C2CC(C#C)C12,1.5838,69.73,-0.2517,0.0386,0.2904,0.129858,28.966,-346.532542,-346.525039,-346.524095,-346.563956,8
18141,OC1C2CC(C#N)C12,4.0648,64.44,-0.2725,0.0249,0.2974,0.119754,26.754,-362.641226,-362.634155,-362.63321,-362.672406,8
18142,OC1C2NC(C#N)C12,5.6616,61.01,-0.247,0.0056,0.2526,0.108208,25.924,-378.67019,-378.663367,-378.662423,-378.701221,8
18143,OC1C2OC(C#C)C12,1.7047,62.67,-0.2368,0.0082,0.245,0.105671,27.23,-382.443665,-382.436526,-382.435582,-382.474876,8
18144,OC1C2OC(C#N)C12,4.6535,57.49,-0.2601,-0.014,0.2461,0.095255,25.244,-398.54772,-398.540918,-398.539974,-398.578752,8
18145,CC1C2C(CN12)C=O,2.4009,69.24,-0.2421,-0.0275,0.2146,0.141722,28.218,-363.821011,-363.813352,-363.812408,-363.85325,8
18146,CC1C2CC(C=O)C12,2.5748,71.53,-0.2402,-0.0195,0.2207,0.153225,29.084,-347.782151,-347.774365,-347.77342,-347.814299,8
18147,CC1C2CC(C=O)N12,3.1919,68.03,-0.2337,-0.0267,0.207,0.141471,28.265,-363.81775,-363.810179,-363.809235,-363.849478,8
18148,CC1C2CN(C=O)C12,4.0944,69.82,-0.2332,0.0248,0.2581,0.142446,27.981,-363.849088,-363.84152,-363.840576,-363.881199,8
18149,CC1C2OC(C=O)C12,3.667,64.91,-0.2475,-0.0283,0.2192,0.129009,27.529,-383.696881,-383.689427,-383.688483,-383.728618,8
18150,CN1C2CC(C=O)C12,2.8425,68.34,-0.2379,-0.0256,0.2123,0.14114,28.231,-363.815329,-363.807627,-363.806683,-363.847608,8
18151,OC1C2CC(C=O)C12,4.3555,65.01,-0.2312,-0.0163,0.2149,0.13001,27.828,-383.708161,-383.700665,-383.69972,-383.740272,8
18152,OC1C2CN(C=O)C12,4.3794,62.71,-0.234,0.0216,0.2556,0.118972,26.557,-399.771867,-399.764692,-399.763748,-399.803455,8
18153,OC1C2OC(C=O)C12,3.9006,57.48,-0.2417,-0.0427,0.1991,0.105816,25.767,-419.622788,-419.615821,-419.614876,-419.654123,8
18154,CN=C1OC2C(C)C12,2.1527,71.79,-0.2464,0.0237,0.2701,0.141311,29.075,-363.831217,-363.823239,-363.822295,-363.863662,8
18155,CN=C1OC2C(O)C12,1.9165,64.51,-0.246,0.0149,0.2609,0.11784,27.621,-399.753047,-399.745501,-399.744556,-399.78508,8
18156,CC1C2C(CO)CN12,2.7684,71.07,-0.2238,0.0688,0.2927,0.165715,30.777,-365.003599,-364.995354,-364.99441,-365.036333,8
18157,CC1C2CC(CO)C12,1.2194,74.81,-0.2474,0.0772,0.3246,0.177226,31.69,-348.966325,-348.957958,-348.957014,-348.999028,8
18158,CC1C2CC(CO)N12,2.683,70.83,-0.2325,0.0686,0.3011,0.166014,30.596,-365.005394,-364.997349,-364.996405,-365.037769,8
18159,CC1C2OC(CO)C12,2.4744,67.38,-0.2421,0.0658,0.3079,0.153647,29.779,-384.888069,-384.880195,-384.879251,-384.920299,8
18160,CCC1CC2C(C)C12,0.1865,81.82,-0.2454,0.0833,0.3286,0.200687,32.957,-313.04578,-313.03722,-313.036276,-313.078536,8
18161,CCC1CC2C(O)C12,1.4518,74.58,-0.2443,0.076,0.3204,0.177149,31.635,-348.97342,-348.965164,-348.96422,-349.00584,8
18162,CCC1OC2C(C)C12,1.5292,74.57,-0.2309,0.0769,0.3078,0.176616,31.391,-348.966472,-348.958178,-348.957234,-348.999122,8
18163,CCC1OC2C(O)C12,1.602,67.11,-0.2333,0.0662,0.2995,0.153292,29.797,-384.89292,-384.885108,-384.884164,-384.924965,8
18164,CN1C2CC(CO)C12,1.3336,71.69,-0.2293,0.0733,0.3026,0.165185,30.827,-364.999423,-364.991155,-364.990211,-365.03215,8
18165,COC1CC2C(C)C12,1.0792,75.35,-0.2428,0.0816,0.3244,0.176752,31.264,-348.966039,-348.957693,-348.956749,-348.998675,8
18166,COC1CC2C(O)C12,2.5443,67.52,-0.2382,0.072,0.3102,0.153842,29.478,-384.894663,-384.88693,-384.885985,-384.926528,8
18167,COC1CC2C1N2C,1.8173,72.27,-0.2302,0.0844,0.3147,0.164614,30.414,-364.996232,-364.988022,-364.987077,-365.028766,8
18168,COC1CN2C(C)C12,1.5947,71.6,-0.2291,0.068,0.2971,0.165229,30.351,-365.002756,-364.994585,-364.993641,-365.035242,8
18169,OCC1CC2C(O)C12,1.3874,67.48,-0.2466,0.0746,0.3212,0.153756,30.375,-384.894454,-384.886389,-384.885445,-384.92679,8
18170,OCC1OC2C(O)C12,2.0997,59.79,-0.242,0.0481,0.2901,0.130075,28.405,-420.813476,-420.805961,-420.805017,-420.845322,8
18171,C#CC1=CCC2CC12,0.8148,79.59,-0.2197,-0.0172,0.2024,0.131115,27.457,-309.439158,-309.432253,-309.431308,-309.469972,8
18172,C#CC1=CCC2NC12,1.7502,76.27,-0.2246,-0.0212,0.2034,0.119719,26.625,-325.477625,-325.470865,-325.469921,-325.508348,8
18173,C#CC1=CCC2OC12,1.8753,72.15,-0.233,-0.032,0.201,0.106881,25.889,-345.36078,-345.35411,-345.353166,-345.391465,8
18174,C#CC1=NCC2CN12,1.7264,70.79,-0.245,-0.0387,0.2062,0.10799,25.338,-341.529792,-341.523196,-341.522252,-341.560415,8
18175,N#CC1=CCC2CC12,4.6091,72.98,-0.2517,-0.0423,0.2094,0.120988,25.235,-325.545176,-325.538663,-325.537719,-325.575805,8
18176,N#CC1=CCC2NC12,5.0155,69.65,-0.2561,-0.0464,0.2097,0.109561,24.41,-341.583385,-341.577015,-341.57607,-341.613925,8
18177,N#CC1=CCC2OC12,4.7076,65.58,-0.2693,-0.0579,0.2114,0.096696,23.69,-361.465398,-361.459114,-361.45817,-361.495902,8
18178,N#CC1=CCN2CC12,3.5137,69.57,-0.245,-0.0527,0.1923,0.1092,24.279,-341.578687,-341.572324,-341.57138,-341.609211,8
18179,N#CC1=NCC2CN12,5.224,64.62,-0.2696,-0.066,0.2037,0.097596,23.364,-357.630914,-357.624663,-357.623718,-357.661356,8
18180,C#CC1C=CC2CC12,0.7901,74.63,-0.2326,0.0137,0.2462,0.131134,27.291,-309.426802,-309.419945,-309.419001,-309.457634,8
18181,C#CC1C=CC2CN12,1.5216,71.18,-0.2274,0.0039,0.2312,0.119243,26.386,-325.461672,-325.454964,-325.45402,-325.492347,8
18182,C#CC1C=CC2NC12,1.97,71.3,-0.2336,0.0065,0.2401,0.119667,26.492,-325.463605,-325.456873,-325.455929,-325.494362,8
18183,C#CC1C=CC2OC12,2.022,67.22,-0.252,-0.008,0.2439,0.106897,25.715,-345.346756,-345.340113,-345.339169,-345.377506,8
18184,C#CC1N=CN2CC12,1.8101,66.67,-0.2526,-0.0075,0.2451,0.108035,25.223,-341.522007,-341.515436,-341.514492,-341.552682,8
18185,N#CC1C=CC2CC12,4.2036,69.37,-0.2525,-0.0049,0.2476,0.120954,25.136,-325.535742,-325.529267,-325.528322,-325.566383,8
18186,N#CC1C=CC2CN12,4.0808,65.94,-0.2469,-0.0155,0.2314,0.108974,24.298,-341.568633,-341.562289,-341.561345,-341.599124,8
18187,N#CC1C=CC2NC12,5.2254,66.04,-0.2548,-0.012,0.2428,0.109472,24.343,-341.572258,-341.565912,-341.564968,-341.602809,8
18188,N#CC1C=CC2OC12,5.085,62.03,-0.2742,-0.0272,0.2469,0.096673,23.586,-361.453982,-361.447722,-361.446778,-361.484524,8
18189,N#CC1N=CN2CC12,3.6031,61.61,-0.2716,-0.0276,0.244,0.097741,23.139,-357.628177,-357.621973,-357.621029,-357.658664,8
18190,C#CC1CCC2CC12,0.8649,76.63,-0.2515,0.0593,0.3108,0.155167,28.8,-310.638422,-310.631206,-310.630262,-310.669624,8
18191,C#CC1CCC2CN12,1.7662,73.12,-0.2336,0.0447,0.2783,0.143344,27.916,-326.67385,-326.66677,-326.665826,-326.704933,8
18192,C#CC1CCC2NC12,1.9095,73.52,-0.2347,0.0604,0.2952,0.143763,28.006,-326.680455,-326.673369,-326.672425,-326.711567,8
18193,C#CC1CCC2OC12,2.0546,69.67,-0.2525,0.053,0.3055,0.130931,27.222,-346.564574,-346.557567,-346.556623,-346.595692,8
18194,C#CC1COC2CC12,0.9542,69.08,-0.2354,0.0494,0.2848,0.130966,27.324,-346.55235,-346.545353,-346.544409,-346.58344,8
18195,C#CC1OCC2CC12,1.8029,69.95,-0.2569,0.0375,0.2943,0.130906,27.156,-346.555801,-346.548822,-346.547878,-346.586868,8
18196,C#CC1OCC2NC12,3.1157,66.89,-0.2441,0.0389,0.283,0.119336,26.392,-362.592978,-362.586089,-362.585144,-362.624055,8
18197,C#CC1OCC2OC12,2.378,63.06,-0.2575,0.0322,0.2896,0.106493,25.599,-382.475902,-382.469094,-382.46815,-382.506989,8
18198,N#CC1CCC2CC12,4.3,71.35,-0.2872,0.0401,0.3273,0.145026,26.648,-326.747701,-326.740861,-326.739917,-326.778723,8
18199,N#CC1CCC2CN12,4.5661,67.89,-0.2537,0.0241,0.2778,0.133128,25.824,-342.781334,-342.774617,-342.773673,-342.812244,8
18200,N#CC1CCC2NC12,5.1039,68.25,-0.2546,0.0408,0.2954,0.133597,25.855,-342.789576,-342.782867,-342.781923,-342.820509,8
18201,N#CC1CCC2OC12,5.0854,64.46,-0.2806,0.0323,0.3128,0.120743,25.089,-362.672407,-362.665775,-362.664831,-362.703341,8
18202,N#CC1CCN2CC12,3.0388,67.92,-0.2503,0.0318,0.2821,0.133273,25.757,-342.782212,-342.775493,-342.774549,-342.813174,8
18203,N#CC1COC2CC12,3.1575,64.03,-0.254,0.0291,0.2831,0.120746,25.207,-362.660087,-362.653462,-362.652518,-362.690988,8
18204,N#CC1NCC2CC12,5.0959,66.92,-0.249,0.0236,0.2726,0.133351,26.116,-342.776793,-342.769903,-342.768959,-342.808306,8
18205,N#CC1NCC2NC12,5.7024,65.17,-0.2363,0.0317,0.268,0.121634,25.456,-358.820453,-358.813753,-358.812809,-358.851401,8
18206,N#CC1NCC2OC12,5.7085,61.33,-0.2492,0.024,0.2732,0.108777,24.689,-378.70299,-378.696377,-378.695433,-378.733926,8
18207,N#CC1OCC2CC12,4.8877,64.71,-0.2803,0.0164,0.2967,0.120626,25.112,-362.662364,-362.65573,-362.654786,-362.69328,8
18208,N#CC1OCC2NC12,6.0206,61.66,-0.2647,0.0181,0.2828,0.109055,24.341,-378.6996,-378.693053,-378.692108,-378.730544,8
18209,N#CC1OCC2OC12,5.5473,57.88,-0.2848,0.01,0.2947,0.096187,23.567,-398.58109,-398.574625,-398.573681,-398.612036,8
18210,O=CC1=CCC2CC12,3.4233,72.74,-0.2463,-0.0546,0.1916,0.131558,25.961,-346.618288,-346.611543,-346.610599,-346.649252,8
18211,O=CC1=CCC2NC12,3.532,69.28,-0.2431,-0.0571,0.186,0.120161,25.141,-362.657017,-362.650407,-362.649463,-362.687898,8
18212,O=CC1=CCC2OC12,4.0482,65.17,-0.2551,-0.0661,0.1891,0.107304,24.427,-382.539256,-382.532724,-382.53178,-382.57012,8
18213,O=CC1=CCN2CC12,3.1189,69.14,-0.2351,-0.0643,0.1708,0.119771,25.029,-362.652075,-362.645458,-362.644514,-362.682976,8
18214,O=CC1=CNC2CC12,5.5259,71.54,-0.2043,-0.0284,0.1759,0.120235,25.908,-362.670889,-362.664105,-362.66316,-362.701807,8
18215,O=CC1=NCC2CN12,3.47,63.78,-0.2557,-0.0757,0.18,0.108288,24.096,-378.706656,-378.700132,-378.699188,-378.737565,8
18216,O=CC1C=CC2CC12,3.0169,70.27,-0.2408,-0.0246,0.2162,0.131258,26.065,-346.606277,-346.599434,-346.59849,-346.637773,8
18217,O=CC1C=CC2CN12,2.1035,65.61,-0.23,-0.03,0.2,0.118971,25.234,-362.641142,-362.634344,-362.6334,-362.672885,8
18218,O=CC1C=CC2NC12,3.697,66.8,-0.2348,-0.0261,0.2087,0.11989,25.231,-362.645439,-362.638754,-362.63781,-362.67672,8
18219,O=CC1C=CC2OC12,3.0811,62.69,-0.2471,-0.0372,0.21,0.107078,24.492,-382.527785,-382.521187,-382.520243,-382.55902,8
18220,O=CC1N=CN2CC12,0.9592,61.28,-0.247,-0.0365,0.2105,0.108012,24.016,-378.702468,-378.695922,-378.694977,-378.733597,8
18221,O=CN1C=CC2CC12,3.6579,69.76,-0.2134,-0.01,0.2034,0.120558,25.018,-362.680028,-362.673555,-362.672611,-362.71069,8
18222,O=CN1C=NC2CC12,3.4822,64.72,-0.244,-0.0307,0.2133,0.109018,23.892,-378.737634,-378.731292,-378.730348,-378.768257,8
18223,O=CC1CCC2CC12,3.0159,71.76,-0.2412,-0.0165,0.2247,0.155354,27.528,-347.817171,-347.810011,-347.809067,-347.848858,8
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18350,OC1C=CC2CCC12,1.6378,71.91,-0.2417,0.0113,0.253,0.15575,27.697,-347.799443,-347.792439,-347.791495,-347.830566,8
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18355,CC1CN=C2OCC12,3.7318,67.72,-0.2466,0.0194,0.266,0.144019,26.529,-363.840661,-363.833848,-363.832904,-363.871427,8
18356,OC1CC=C2CCC12,1.3674,73.95,-0.2319,0.0152,0.2471,0.15544,27.867,-347.784399,-347.777483,-347.776539,-347.815191,8
18357,OC1CC=C2COC12,2.532,66.62,-0.2365,0.006,0.2425,0.131059,26.48,-383.691229,-383.684357,-383.683413,-383.72209,8
18358,OC1CN=C2NCC12,1.6752,65.24,-0.2332,0.0175,0.2507,0.133042,26.148,-379.891127,-379.884495,-379.88355,-379.921683,8
18359,OC1CN=C2OCC12,2.5997,60.85,-0.2571,0.0077,0.2648,0.120459,25.197,-399.765417,-399.758933,-399.757989,-399.795896,8
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18364,CC1COC2COC12,0.7804,66.52,-0.2481,0.073,0.321,0.155363,27.147,-384.930137,-384.923065,-384.922121,-384.961337,8
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18380,C1C2CC=CCOC12,1.0668,72.67,-0.2354,0.0219,0.2573,0.155868,27.221,-347.78663,-347.779862,-347.778918,-347.817248,8
18381,C1C2CCC=CCC12,0.2176,79.38,-0.232,0.028,0.26,0.180219,28.717,-311.869029,-311.862011,-311.861067,-311.89983,8
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18384,C1CC2OC2CC=C1,1.6449,72.52,-0.2386,0.0281,0.2667,0.15604,27.126,-347.79597,-347.789027,-347.788083,-347.827135,8
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18389,C1C2COCC=CC12,1.0764,73.89,-0.2277,0.0203,0.248,0.156363,26.975,-347.789573,-347.782784,-347.781839,-347.820449,8
18390,C1C2OCCC=CC12,1.1602,73.06,-0.2353,0.0163,0.2515,0.155907,27.237,-347.786564,-347.779805,-347.778861,-347.817101,8
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18392,C1CC=CC2NC2C1,1.5407,75.83,-0.2361,0.0146,0.2506,0.168985,27.893,-327.909736,-327.90287,-327.901926,-327.940372,8
18393,C1CC=CC2OC2C1,2.1064,71.59,-0.2505,0.0051,0.2556,0.156164,27.184,-347.7926,-347.785803,-347.784859,-347.82324,8
18394,C1OCC2NC2C=C1,2.3826,70.54,-0.2388,0.0095,0.2482,0.144779,26.188,-363.826804,-363.820098,-363.819154,-363.85775,8
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18399,C1C2CCOCCC12,1.2168,74.47,-0.2354,0.0854,0.3209,0.179936,28.703,-348.996889,-348.989792,-348.988848,-349.027832,8
18400,C1C2CCOCCN12,1.0065,71.49,-0.2227,0.091,0.3137,0.168109,27.736,-365.032091,-365.025183,-365.024239,-365.062825,8
18401,C1C2CCOCOC12,1.9903,67.37,-0.2416,0.0845,0.3261,0.156191,26.933,-384.922883,-384.916135,-384.915191,-384.953552,8
18402,C1C2COCCCN12,1.5355,71.35,-0.2261,0.0858,0.3119,0.168376,27.557,-365.031576,-365.024761,-365.023817,-365.062182,8
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18405,C1C2OCCCOC12,1.7926,68.1,-0.237,0.083,0.3201,0.155607,27.167,-384.914361,-384.907587,-384.906643,-384.94497,8
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18407,C1CCC2OC2CC1,2.0322,73.54,-0.2542,0.0797,0.3339,0.179957,28.636,-349.005688,-348.998592,-348.997648,-349.036644,8
18408,C1COCC2NC2C1,1.3539,70.75,-0.2445,0.0733,0.3178,0.168867,27.711,-365.039001,-365.032113,-365.031169,-365.069777,8
18409,C1COCC2OC2C1,1.5244,66.69,-0.2495,0.0769,0.3264,0.155972,27.032,-384.920813,-384.913981,-384.913037,-384.951622,8
18410,C1OCC2NC2CO1,1.5594,63.38,-0.2559,0.0679,0.3238,0.145427,25.793,-400.962392,-400.95589,-400.954946,-400.992885,8
18411,C1OCC2OC2CO1,0.3571,59.43,-0.2671,0.064,0.3311,0.132478,25.126,-420.842851,-420.836397,-420.835453,-420.873393,8
18412,N=C1OC2C(C#C)C12,2.4274,65.39,-0.2545,0.0025,0.257,0.094609,25.761,-361.389799,-361.383031,-361.382086,-361.420793,8
18413,N=C1OC2C(C#N)C12,4.8097,60.24,-0.2843,-0.017,0.2673,0.084291,23.682,-377.494559,-377.488154,-377.48721,-377.525366,8
18414,O=C1CC2C(C#C)C12,3.0683,67.82,-0.2445,-0.0168,0.2277,0.106032,26.692,-345.357005,-345.350027,-345.349083,-345.388221,8
18415,O=C1CC2C(C#C)N12,3.6861,63.84,-0.2514,-0.0212,0.2302,0.094317,25.83,-361.402185,-361.395336,-361.394392,-361.433233,8
18416,O=C1CC2C(C#N)C12,5.1266,62.59,-0.2626,-0.0345,0.2282,0.095741,24.604,-361.462314,-361.455698,-361.454753,-361.493347,8
18417,O=C1CC2C(C#N)N12,4.7759,58.76,-0.273,-0.0407,0.2323,0.083876,23.837,-377.504568,-377.498055,-377.497111,-377.535461,8
18418,O=C1CN2C(C#C)C12,1.9265,64.61,-0.2484,-0.0324,0.216,0.09423,25.799,-361.390312,-361.383497,-361.382553,-361.421354,8
18419,O=C1CN2C(C#N)C12,3.2112,59.46,-0.2719,-0.0512,0.2207,0.083804,23.804,-377.493242,-377.486763,-377.485819,-377.524113,8
18420,O=C1NC2C(C#C)C12,3.4757,63.97,-0.2496,-0.0065,0.2431,0.095131,25.781,-361.415296,-361.408523,-361.407579,-361.446263,8
18421,O=C1NC2C(C#N)C12,5.1405,58.92,-0.2705,-0.0249,0.2456,0.084787,23.734,-377.519989,-377.513571,-377.512627,-377.550782,8
18422,O=C1OC2C(C#C)C12,3.9197,60.28,-0.2674,-0.0147,0.2527,0.082591,24.706,-381.292742,-381.286138,-381.285194,-381.323662,8
18423,O=C1OC2C(C#N)C12,5.9863,55.18,-0.3035,-0.0351,0.2685,0.072234,22.67,-397.395925,-397.389676,-397.388732,-397.426657,8
18424,N=C1OC2C(C=O)C12,2.9721,60.77,-0.2566,-0.039,0.2176,0.09471,24.722,-398.568991,-398.562221,-398.561277,-398.600394,8
18425,O=CC1C2CC(=O)C12,3.366,63.56,-0.2551,-0.0409,0.2142,0.106185,25.587,-382.534085,-382.527134,-382.52619,-382.565664,8
18426,O=CC1C2CC(=O)N12,4.9425,59.34,-0.2534,-0.0576,0.1958,0.094438,24.635,-398.579162,-398.572438,-398.571494,-398.610099,8
18427,O=CC1C2N1CC2=O,2.8248,59.68,-0.2574,-0.0547,0.2027,0.094304,24.625,-398.564484,-398.557664,-398.55672,-398.59603,8
18428,O=CC1C2NC(=O)C12,4.5462,58.57,-0.2495,-0.0486,0.2009,0.09533,24.498,-398.591446,-398.584707,-398.583763,-398.622752,8
18429,O=CC1C2OC(=O)C12,3.7322,55.55,-0.2646,-0.0483,0.2163,0.08267,23.703,-418.471563,-418.464955,-418.464011,-418.502884,8
18430,O=CN1C2CC(=O)C12,4.1348,61.4,-0.2528,-0.035,0.2177,0.094277,24.801,-398.579879,-398.573009,-398.572065,-398.611347,8
18431,CC1CC2C(C#C)C12,0.8821,77.41,-0.2414,0.0492,0.2905,0.153259,30.376,-310.607562,-310.59978,-310.598835,-310.639191,8
18432,CC1CC2C(C#C)N12,1.4644,74.06,-0.2273,0.0296,0.2569,0.141498,29.582,-326.64362,-326.635971,-326.635027,-326.67509,8
18433,CC1CC2C(C#N)C12,4.1988,71.9,-0.2836,0.0307,0.3143,0.143192,28.159,-326.716431,-326.709048,-326.708104,-326.747854,8
18434,CC1CC2C(C#N)N12,3.1716,68.58,-0.2531,0.0085,0.2616,0.131217,27.489,-342.750549,-342.743253,-342.742308,-342.781867,8
18435,CC1CN2C(C#C)C12,1.5419,73.78,-0.2303,0.0303,0.2606,0.141694,29.432,-326.643824,-326.636202,-326.635258,-326.675308,8
18436,CC1CN2C(C#N)C12,3.3238,68.31,-0.2564,0.0085,0.2649,0.131485,27.312,-342.750243,-342.742994,-342.74205,-342.781535,8
18437,CC1OC2C(C#C)C12,1.7731,70.62,-0.2313,0.0461,0.2774,0.128972,28.892,-346.52476,-346.517217,-346.516272,-346.556256,8
18438,CC1OC2C(C#N)C12,4.7101,65.19,-0.2583,0.0259,0.2843,0.118761,26.746,-362.632887,-362.625716,-362.624772,-362.664212,8
18439,CN1CC2C(C#N)C12,3.5232,69.28,-0.2209,0.027,0.2479,0.131153,27.39,-342.747564,-342.740223,-342.739279,-342.779033,8
18440,OC1CC2C(C#C)C12,1.7584,69.9,-0.2525,0.0363,0.2889,0.130263,28.649,-346.537722,-346.530464,-346.52952,-346.568826,8
18441,OC1CC2C(C#N)C12,4.2578,64.45,-0.2712,0.0181,0.2893,0.119949,26.578,-362.645002,-362.63808,-362.637136,-362.675983,8
18442,OC1CN2C(C#C)C12,1.8846,66.88,-0.2343,0.033,0.2673,0.11794,28.235,-362.566714,-362.559289,-362.558344,-362.598129,8
18443,OC1CN2C(C#N)C12,3.8675,61.54,-0.2598,0.0113,0.271,0.107604,26.149,-378.673227,-378.666158,-378.665214,-378.70447,8
18444,CC1CC2C(C=O)C12,3.4977,72.95,-0.2372,-0.0191,0.2182,0.153438,29.221,-347.78357,-347.775801,-347.774856,-347.815729,8
18445,CC1CC2C(C=O)N12,3.4756,70.0,-0.2464,-0.0347,0.2117,0.141641,28.443,-363.818197,-363.810577,-363.809633,-363.850182,8
18446,CC1CC2C1N2C=O,3.7696,71.4,-0.2399,0.0043,0.2442,0.141654,28.294,-363.839281,-363.83163,-363.830686,-363.871296,8
18447,CC1CN2C(C=O)C12,2.1167,69.24,-0.2424,-0.0392,0.2032,0.141863,28.24,-363.818745,-363.811066,-363.810122,-363.850869,8
18448,CC1OC2C(C=O)C12,3.4156,65.95,-0.2347,-0.0227,0.2119,0.129255,27.659,-383.703417,-383.695944,-383.695,-383.735342,8
18449,OC1CC2C(C=O)C12,4.6113,65.74,-0.2331,-0.0122,0.2208,0.130216,27.811,-383.711318,-383.703912,-383.702968,-383.743088,8
18450,OC1CC2C1N2C=O,3.5999,64.02,-0.2445,0.0016,0.2461,0.117958,27.157,-399.761074,-399.753645,-399.752701,-399.792905,8
18451,OC1CN2C(C=O)C12,2.2131,61.85,-0.2553,-0.0619,0.1934,0.119255,26.052,-399.75072,-399.74389,-399.742946,-399.78158,8
18452,CCC1C2CC(=O)C12,3.244,72.23,-0.2378,-0.0085,0.2293,0.153528,29.298,-347.799981,-347.792205,-347.791261,-347.832434,8
18453,CCC1C2CC(=O)N12,3.7877,67.9,-0.2439,-0.0096,0.2343,0.141863,28.459,-363.848004,-363.84036,-363.839415,-363.880282,8
18454,CCC1C2N1CC2=O,2.5308,68.9,-0.2421,-0.0236,0.2185,0.141798,28.432,-363.834475,-363.826885,-363.825941,-363.866586,8
18455,CCC1C2NC(=O)C12,3.7846,68.44,-0.2441,0.0091,0.2532,0.14262,28.404,-363.8593,-363.85174,-363.850796,-363.89145,8
18456,CCC1C2OC(=N)C12,2.694,69.91,-0.2584,0.0192,0.2777,0.142101,28.384,-363.836499,-363.828914,-363.82797,-363.868792,8
18457,CCC1C2OC(=O)C12,4.1541,64.7,-0.2762,0.0008,0.277,0.130091,27.36,-383.740316,-383.732898,-383.731954,-383.772473,8
18458,CCN1C2CC(=O)C12,2.3445,69.11,-0.229,-0.0209,0.2081,0.141395,28.512,-363.831545,-363.823894,-363.822949,-363.863962,8
18459,COC1C2CC(=O)C12,3.0858,65.55,-0.2379,-0.0083,0.2296,0.129563,27.614,-383.716027,-383.708514,-383.70757,-383.748174,8
18460,COC1C2NC(=O)C12,3.5307,61.44,-0.2469,0.0058,0.2527,0.118725,26.655,-399.773725,-399.766436,-399.765492,-399.805594,8
18461,COC1C2OC(=N)C12,2.6762,62.86,-0.2562,0.0159,0.2721,0.118131,26.65,-399.74718,-399.739886,-399.738942,-399.779108,8
18462,COC1C2OC(=O)C12,4.6717,57.98,-0.2678,-0.0005,0.2672,0.106059,25.625,-419.650916,-419.643767,-419.642822,-419.682806,8
18463,OCC1C2CC(=O)C12,2.8051,64.93,-0.2455,-0.0173,0.2282,0.130356,27.899,-383.72027,-383.712816,-383.711871,-383.752394,8
18464,OCC1C2CC(=O)N12,3.639,60.68,-0.2541,-0.0201,0.234,0.118644,27.009,-399.767753,-399.760437,-399.759493,-399.799758,8
18465,OCC1C2N1CC2=O,2.8582,61.7,-0.248,-0.028,0.2201,0.118447,27.061,-399.753436,-399.746083,-399.745139,-399.785483,8
18466,OCC1C2NC(=O)C12,3.0629,61.43,-0.2464,0.007,0.2534,0.119215,27.054,-399.77883,-399.771495,-399.770551,-399.810938,8
18467,OCC1C2OC(=N)C12,2.1686,62.47,-0.2667,0.0123,0.2791,0.118902,26.99,-399.756888,-399.749623,-399.748679,-399.788881,8
18468,OCC1C2OC(=O)C12,3.3391,57.37,-0.2755,-0.0063,0.2693,0.10685,25.977,-419.660501,-419.653387,-419.652443,-419.692441,8
18469,CC1CC2C(CO)C12,1.885,74.59,-0.2466,0.0781,0.3246,0.177329,31.671,-348.967404,-348.959071,-348.958126,-349.000107,8
18470,CC1CC2C(CO)N12,0.3256,71.12,-0.2263,0.0697,0.296,0.165593,30.913,-365.003019,-364.994823,-364.993879,-365.035483,8
18471,CC1CN2C(CO)C12,2.1508,70.78,-0.2339,0.068,0.3019,0.165781,30.752,-365.004403,-364.996203,-364.995259,-365.037065,8
18472,CC1OC2C(CO)C12,1.9007,67.62,-0.2378,0.0726,0.3104,0.153266,30.13,-384.887989,-384.879951,-384.879007,-384.920387,8
18473,CCC1C2C(O)CN12,1.7772,71.07,-0.2292,0.0587,0.2879,0.165685,30.758,-365.010872,-365.002765,-365.00182,-365.04322,8
18474,CCC1C2CC(C)C12,0.2001,82.01,-0.2455,0.0868,0.3323,0.200636,32.98,-313.045976,-313.03739,-313.036446,-313.078859,8
18475,CCC1C2CC(O)C12,1.4289,74.76,-0.2483,0.0728,0.3211,0.177186,31.652,-348.974206,-348.96593,-348.964986,-349.006818,8
18476,CCC1C2OC(C)C12,1.5052,75.05,-0.2307,0.0873,0.318,0.176497,31.46,-348.966834,-348.958506,-348.957561,-348.999508,8
18477,CCN1C2CC(O)C12,2.2181,71.79,-0.2268,0.0675,0.2944,0.165081,30.862,-365.009468,-365.001325,-365.000381,-365.042017,8
18478,COC1C2CC(C)C12,1.0611,74.94,-0.2371,0.0802,0.3173,0.17681,31.212,-348.963836,-348.95556,-348.954616,-348.996261,8
18479,COC1C2CC(O)C12,1.9264,67.3,-0.2484,0.073,0.3215,0.153941,29.426,-384.893853,-384.886086,-384.885142,-384.925904,8
18480,COC1C2OC(C)C12,1.3394,67.93,-0.2271,0.0771,0.3042,0.152531,29.715,-384.881746,-384.873676,-384.872732,-384.914231,8
18481,OCC1C2C(O)CN12,2.6864,63.65,-0.2417,0.051,0.2927,0.142216,29.5,-400.93146,-400.923547,-400.922603,-400.963792,8
18482,OCC1C2CC(O)C12,1.626,67.77,-0.251,0.0705,0.3215,0.153807,30.347,-384.894331,-384.886268,-384.885324,-384.92691,8
18483,C#CCC1CC2CC12,0.9157,76.89,-0.2482,0.0592,0.3075,0.153589,29.69,-310.6046,-310.596913,-310.595968,-310.636716,8
18484,C#CCC1CC2OC12,1.7808,69.51,-0.2507,0.0558,0.3065,0.129317,28.156,-346.527864,-346.520398,-346.519453,-346.559884,8
18485,C#CCC1OC2CC12,1.425,69.43,-0.24,0.0478,0.2878,0.129402,28.156,-346.52249,-346.51509,-346.514146,-346.554428,8
18486,N#CCC1CC2CC12,4.2336,71.86,-0.2702,0.0386,0.3088,0.143408,27.547,-326.713747,-326.70644,-326.705496,-326.745705,8
18487,N#CCC1CC2CN12,5.266,68.3,-0.2473,0.031,0.2783,0.131707,26.705,-342.748744,-342.741575,-342.740631,-342.780626,8
18488,N#CCC1CC2NC12,5.2852,68.66,-0.2448,0.0415,0.2863,0.132,26.738,-342.753744,-342.746589,-342.745645,-342.785583,8
18489,N#CCC1CC2OC12,3.9545,64.57,-0.2716,0.035,0.3065,0.119135,26.002,-362.636658,-362.629585,-362.62864,-362.668485,8
18490,N#CCC1CN2CC12,3.4877,68.02,-0.2498,0.03,0.2798,0.131873,26.571,-342.749129,-342.741958,-342.741014,-342.781081,8
18491,N#CCC1OC2CC12,5.4442,65.04,-0.2549,0.0327,0.2876,0.119032,26.125,-362.628836,-362.621779,-362.620835,-362.6606,8
18492,N#CCN1CC2CC12,4.4896,69.04,-0.2327,0.0247,0.2574,0.13124,26.756,-342.742038,-342.73485,-342.733906,-342.773913,8
18493,N=COC1CC2CC12,3.5064,71.11,-0.2549,0.0259,0.2808,0.14255,27.573,-363.827434,-363.819888,-363.818944,-363.860549,8
18494,N=COC1CC2NC12,4.7762,68.07,-0.2376,0.0266,0.2642,0.130962,26.856,-379.861482,-379.854076,-379.853132,-379.894362,8
18495,N=COC1CC2OC12,4.8606,64.09,-0.2559,0.0204,0.2763,0.118094,26.112,-399.744431,-399.737112,-399.736168,-399.777255,8
18496,N=COC1CN2CC12,2.3545,67.52,-0.25,0.02,0.27,0.130966,26.632,-379.862702,-379.855317,-379.854373,-379.89566,8
18497,O=CCC1CC2CC12,2.9214,72.12,-0.2458,-0.0193,0.2265,0.153467,28.456,-347.782003,-347.774291,-347.773346,-347.815023,8
18498,O=CCC1CC2CN12,3.5665,68.25,-0.2391,-0.0211,0.218,0.141851,27.614,-363.819401,-363.811873,-363.810929,-363.85201,8
18499,O=CCC1CC2NC12,3.9821,69.34,-0.2373,-0.0148,0.2225,0.142095,27.673,-363.821313,-363.813758,-363.812814,-363.854043,8
18500,O=CCC1CC2OC12,2.9362,65.23,-0.2483,-0.0212,0.2271,0.129202,26.954,-383.704784,-383.697301,-383.696357,-383.737534,8
18501,O=CCC1CN2CC12,2.3097,68.34,-0.2399,-0.027,0.2129,0.141885,27.505,-363.81826,-363.810664,-363.80972,-363.851375,8
18502,O=CCC1OC2CC12,3.6623,65.19,-0.2476,-0.0225,0.225,0.129258,27.027,-383.699174,-383.691712,-383.690767,-383.731965,8
18503,O=CCN1CC2CC12,3.0271,69.1,-0.223,-0.024,0.199,0.141189,27.804,-363.814301,-363.806686,-363.805742,-363.847092,8
18504,O=CNC1CC2CC12,3.7254,70.01,-0.2475,0.0316,0.2792,0.143364,27.635,-363.858106,-363.850666,-363.849722,-363.890736,8
18505,O=CNC1CC2NC12,4.038,66.82,-0.239,0.0343,0.2733,0.132147,26.638,-379.899089,-379.891901,-379.890957,-379.931261,8
18506,O=CNC1CC2OC12,2.5854,62.85,-0.249,0.0266,0.2756,0.119191,25.976,-399.781271,-399.77414,-399.773195,-399.813481,8
18507,O=CNC1CN2CC12,3.5511,66.26,-0.246,0.0227,0.2688,0.131714,26.716,-379.89369,-379.886372,-379.885427,-379.926345,8
18508,O=COC1CC2CC12,4.2508,66.49,-0.271,0.0115,0.2825,0.130429,26.538,-383.731186,-383.723884,-383.72294,-383.763788,8
18509,O=COC1CC2NC12,5.7639,61.76,-0.2482,0.0146,0.2628,0.11925,25.82,-399.76525,-399.758181,-399.757237,-399.797029,8
18510,O=COC1CC2OC12,5.0181,59.46,-0.2686,0.0039,0.2726,0.105914,25.085,-419.647984,-419.640893,-419.639949,-419.680403,8
18511,O=COC1CN2CC12,2.4332,62.79,-0.2573,0.0024,0.2597,0.118788,25.619,-399.766061,-399.758911,-399.757966,-399.798443,8
18512,CC#CC1CC2CC12,0.0821,80.62,-0.2377,0.0565,0.2942,0.153641,29.762,-310.61643,-310.608218,-310.607274,-310.650305,8
18513,CC#CC1CC2CN12,1.8074,77.21,-0.2278,0.0372,0.265,0.141937,28.915,-326.653667,-326.645589,-326.644645,-326.687431,8
18514,CC#CC1CC2NC12,1.4554,77.68,-0.2248,0.0573,0.2821,0.142033,29.058,-326.653199,-326.645064,-326.64412,-326.687813,8
18515,CC#CC1CC2OC12,1.5695,73.8,-0.2365,0.0503,0.2868,0.1292,28.317,-346.537481,-346.529446,-346.528502,-346.571761,8
18516,CC#CC1OC2CC12,1.7483,73.49,-0.2316,0.0283,0.2599,0.129217,28.344,-346.530202,-346.522235,-346.52129,-346.564027,8
18517,CCN=C1OC2CC12,2.1228,72.61,-0.2481,0.0223,0.2704,0.141766,28.334,-363.829725,-363.821999,-363.821055,-363.862734,8
18518,CCCC1CC2CC12,0.2756,81.93,-0.2488,0.0891,0.3378,0.20095,32.231,-313.047352,-313.038896,-313.037952,-313.080535,8
18519,CCCC1CC2OC12,1.7944,74.75,-0.2491,0.0878,0.3369,0.176632,30.747,-348.970908,-348.96266,-348.961715,-349.004009,8
18520,CCCC1OC2CC12,1.5024,75.02,-0.2319,0.0891,0.321,0.176743,30.782,-348.966482,-348.958286,-348.957342,-348.999455,8
18521,CCOC1CC2CC12,0.9812,75.69,-0.2414,0.087,0.3284,0.176916,30.632,-348.970465,-348.962266,-348.961322,-349.003498,8
18522,CCOC1CC2NC12,1.9981,72.59,-0.2271,0.0805,0.3076,0.16531,29.924,-365.005289,-364.997196,-364.996252,-365.038294,8
18523,CCOC1CC2OC12,2.5805,68.65,-0.2473,0.0799,0.3272,0.152449,29.189,-384.888993,-384.880974,-384.88003,-384.922038,8
18524,CCOC1CN2CC12,1.696,71.95,-0.2325,0.0748,0.3073,0.165322,29.699,-365.006444,-364.998367,-364.997423,-365.039461,8
18525,COCC1CC2CC12,0.8437,75.52,-0.2492,0.0911,0.3403,0.177211,30.432,-348.960462,-348.952258,-348.951314,-348.993469,8
18526,COCC1CC2CN12,1.6346,71.79,-0.231,0.0838,0.3148,0.165584,29.608,-364.997107,-364.988996,-364.988052,-365.030112,8
18527,COCC1CC2NC12,1.5102,72.25,-0.2267,0.0831,0.3098,0.165672,29.72,-364.999738,-364.991629,-364.990685,-365.032765,8
18528,COCC1CC2OC12,1.0705,68.29,-0.2495,0.0892,0.3387,0.152829,28.977,-384.883858,-384.875834,-384.87489,-384.916872,8
18529,COCC1OC2CC12,1.2202,68.22,-0.2357,0.0712,0.3069,0.15289,29.011,-384.877095,-384.869092,-384.868147,-384.910153,8
18530,OCCC1CC2CC12,1.4642,74.7,-0.2518,0.0813,0.3331,0.177539,30.959,-348.967284,-348.959044,-348.9581,-349.000289,8
18531,OCCC1CC2CN12,0.392,70.98,-0.2295,0.0799,0.3095,0.16594,30.097,-365.00613,-364.998026,-364.997082,-365.03907,8
18532,OCCC1CC2NC12,2.3356,71.53,-0.2258,0.0813,0.3071,0.166024,30.228,-365.006302,-364.998174,-364.99723,-365.039266,8
18533,OCCC1CC2OC12,2.9501,67.57,-0.2519,0.079,0.3309,0.153169,29.49,-384.890547,-384.882504,-384.88156,-384.923497,8
18534,OCCC1CN2CC12,1.7511,70.84,-0.2315,0.0757,0.3072,0.166072,29.959,-365.004312,-364.99622,-364.995276,-365.037254,8
18535,OCCC1OC2CC12,1.0327,67.71,-0.2347,0.0803,0.315,0.153327,29.517,-384.886319,-384.878333,-384.877389,-384.919142,8
18536,N=C1OC2C=CCC12,2.7493,66.45,-0.2565,-0.0049,0.2516,0.121326,24.09,-362.67391,-362.667757,-362.666813,-362.704252,8
18537,O=C1CC2C=CCC12,2.6448,69.32,-0.2389,-0.0189,0.2201,0.131767,25.356,-346.62567,-346.61919,-346.618245,-346.656474,8
18538,O=C1CC2C=CCN12,3.5256,66.14,-0.2442,0.0022,0.2465,0.121253,23.987,-362.686891,-362.680749,-362.679804,-362.717154,8
18539,O=C1CC2N=COC12,1.7655,57.75,-0.2498,-0.0481,0.2017,0.096481,22.746,-398.609931,-398.603829,-398.602885,-398.640652,8
18540,O=C1CN2C=NCC12,1.7304,62.09,-0.245,-0.0388,0.2061,0.108989,23.322,-378.720679,-378.714467,-378.713522,-378.751316,8
18541,O=C1NC2C=CCC12,3.5219,65.52,-0.2447,0.0024,0.2471,0.121378,24.52,-362.695397,-362.689105,-362.688161,-362.725858,8
18542,O=C1OC2C=CCC12,4.244,61.38,-0.2695,-0.0117,0.2578,0.109329,23.057,-382.578279,-382.572287,-382.571343,-382.608521,8
18543,N=C1OC2CC=CC12,2.7492,67.05,-0.2534,0.0043,0.2577,0.121188,24.134,-362.674518,-362.668369,-362.667425,-362.704784,8
18544,O=C1CC2CC=CC12,2.8948,69.88,-0.2288,-0.02,0.2087,0.131723,25.4,-346.626141,-346.619638,-346.618694,-346.656982,8
18545,O=C1CC2CC=CN12,3.4291,66.79,-0.2185,-0.002,0.2165,0.120847,24.334,-362.684256,-362.677946,-362.677001,-362.714832,8
18546,O=C1CC2CN=CN12,2.8759,62.52,-0.249,-0.016,0.233,0.10953,23.14,-378.742339,-378.736184,-378.73524,-378.772889,8
18547,O=C1CC2OC=NC12,3.169,58.08,-0.2459,-0.0395,0.2064,0.096523,22.737,-398.612556,-398.606506,-398.605562,-398.643053,8
18548,O=C1CN2CC=CC12,2.5435,66.54,-0.2309,-0.0267,0.2041,0.120075,24.381,-362.658472,-362.652169,-362.651225,-362.689025,8
18549,O=C1NC2CC=CC12,3.7243,66.33,-0.2341,0.0083,0.2425,0.121141,24.713,-362.697021,-362.690636,-362.689691,-362.72761,8
18550,O=C1OC2CC=CC12,4.1015,61.93,-0.2535,-0.0065,0.247,0.10922,23.084,-382.579434,-382.573453,-382.572509,-382.609605,8
18551,N=C1OC2CCCC12,2.783,68.35,-0.2593,0.0293,0.2886,0.145123,25.698,-363.885804,-363.879297,-363.878353,-363.916443,8
18552,N=C1OC2CCNC12,3.6557,65.04,-0.2399,0.0207,0.2607,0.133811,25.095,-379.921096,-379.914714,-379.913769,-379.951637,8
18553,N=C1OC2CCOC12,3.1246,61.51,-0.2609,0.0123,0.2732,0.121171,24.099,-399.80001,-399.793755,-399.792811,-399.830508,8
18554,N=C1OC2COCC12,2.8687,61.68,-0.2649,0.0219,0.2868,0.121204,23.937,-399.800949,-399.794728,-399.793784,-399.831387,8
18555,O=C1CC2CCCC12,2.8332,70.74,-0.2349,-0.0193,0.2156,0.155498,27.019,-347.833604,-347.826716,-347.825771,-347.864938,8
18556,O=C1CC2CCCN12,3.6527,67.83,-0.2392,0.0142,0.2535,0.14509,25.692,-363.895508,-363.888856,-363.887912,-363.926475,8
18557,O=C1CC2CCOC12,3.4637,63.67,-0.2291,-0.0334,0.1957,0.131703,25.401,-383.748414,-383.741782,-383.740838,-383.77958,8
18558,O=C1CC2COCC12,3.0492,64.11,-0.2396,-0.025,0.2146,0.131769,25.217,-383.751666,-383.74506,-383.744116,-383.782888,8
18559,O=C1CC2OCCC12,1.6695,63.79,-0.2397,-0.0284,0.2113,0.131521,25.483,-383.753169,-383.746518,-383.745574,-383.784349,8
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18575,CC1CC2N=COC12,1.7051,66.91,-0.2422,0.02,0.2622,0.144268,26.046,-363.870106,-363.863319,-363.862375,-363.90132,8
18576,CC1OC2C=CCC12,1.8328,71.34,-0.237,0.0128,0.2498,0.155477,27.154,-347.802399,-347.795498,-347.794554,-347.833399,8
18577,OC1CC2C=CCC12,1.4971,71.71,-0.2403,0.0178,0.2581,0.156073,27.277,-347.802474,-347.795732,-347.794788,-347.833196,8
18578,OC1CC2N=COC12,0.9417,59.7,-0.2557,0.0082,0.2639,0.120782,24.727,-399.794577,-399.788157,-399.787213,-399.825351,8
18579,CC1CC2CC=CC12,0.1574,79.44,-0.2328,0.0267,0.2595,0.179259,28.771,-311.877633,-311.870483,-311.869539,-311.908744,8
18580,CC1CC2OC=NC12,1.5418,67.13,-0.2429,0.0186,0.2616,0.144264,26.058,-363.870432,-363.863697,-363.862753,-363.901392,8
18581,CC1OC2CC=CC12,1.4905,72.41,-0.2413,0.0184,0.2596,0.155195,27.244,-347.805771,-347.798826,-347.797882,-347.83676,8
18582,OC1CC2CC=CC12,1.6836,71.83,-0.2369,0.0141,0.251,0.155996,27.358,-347.804295,-347.797504,-347.79656,-347.835134,8
18583,OC1CC2OC=NC12,1.9502,59.84,-0.252,0.0017,0.2538,0.120886,24.614,-399.79688,-399.790544,-399.7896,-399.827436,8
18584,OC1CN2CC=CC12,1.7917,68.43,-0.2187,0.0068,0.2255,0.144275,26.374,-363.838558,-363.831899,-363.830955,-363.869353,8
18585,CC1CC2CCC=C12,0.3954,81.74,-0.2202,0.0267,0.2469,0.178736,29.367,-311.861931,-311.854506,-311.853562,-311.893339,8
18586,CC1CC2OCC=C12,1.6209,74.54,-0.2253,0.011,0.2364,0.154632,27.814,-347.778434,-347.77125,-347.770306,-347.809671,8
18587,CC1OC2CCC=C12,1.439,74.06,-0.235,0.0088,0.2438,0.154715,27.867,-347.779824,-347.772653,-347.771709,-347.811028,8
18588,OC1CC2CCC=C12,1.4344,74.88,-0.2217,0.02,0.2417,0.155177,28.171,-347.784545,-347.777358,-347.776414,-347.815771,8
18589,OC1CC2OCC=C12,1.8846,67.73,-0.2282,0.005,0.2332,0.130996,26.653,-383.700435,-383.693464,-383.692519,-383.731525,8
18590,OC1CN2CCN=C12,2.5686,65.81,-0.23,0.0121,0.2421,0.132769,26.011,-379.897347,-379.890481,-379.889537,-379.928369,8
18591,CC1CC2CCCC12,0.1323,80.43,-0.2737,0.0772,0.3509,0.20301,30.418,-313.083586,-313.07605,-313.075106,-313.115147,8
18592,CC1CC2CCOC12,1.4031,73.6,-0.2383,0.0776,0.3159,0.17903,28.877,-349.00731,-348.999899,-348.998955,-349.038938,8
18593,CC1CC2COCC12,1.5007,73.58,-0.2477,0.0775,0.3252,0.179419,28.52,-349.004202,-348.99698,-348.996036,-349.035717,8
18594,CC1CC2OCCC12,1.5016,73.19,-0.2403,0.0732,0.3135,0.179191,28.81,-349.005706,-348.998409,-348.997465,-349.037181,8
18595,CC1CC2OCOC12,1.3418,66.26,-0.2504,0.0737,0.3242,0.15509,27.269,-384.932123,-384.924962,-384.924018,-384.963643,8
18596,CC1OC2CCCC12,1.6034,73.69,-0.2394,0.0833,0.3227,0.179259,28.784,-349.013868,-349.006631,-349.005686,-349.045026,8
18597,CC1OC2CCOC12,0.7767,66.81,-0.2443,0.0887,0.333,0.155259,27.236,-384.935462,-384.928378,-384.927434,-384.966647,8
18598,CC1OC2COCC12,2.0599,66.75,-0.2464,0.0851,0.3315,0.155536,26.914,-384.932204,-384.925307,-384.924363,-384.963141,8
18599,CN1CC2OCCC12,1.5568,71.61,-0.2122,0.0882,0.3004,0.16718,27.976,-365.04383,-365.036576,-365.035632,-365.075192,8
18600,OC1CC2CCCC12,1.5826,72.97,-0.2515,0.0611,0.3126,0.179618,29.128,-349.009925,-349.002676,-349.001732,-349.041364,8
18601,OC1CC2CCOC12,2.5283,66.54,-0.2386,0.0657,0.3043,0.155718,27.478,-384.928602,-384.921581,-384.920637,-384.959822,8
18602,OC1CC2COCC12,2.2951,66.14,-0.2503,0.0686,0.3189,0.156632,26.661,-384.932069,-384.925455,-384.924511,-384.962751,8
18603,OC1CC2OCCC12,0.4053,65.86,-0.247,0.0547,0.3017,0.155601,27.591,-384.931117,-384.924077,-384.923133,-384.962494,8
18604,OC1CC2OCOC12,1.0822,58.83,-0.2539,0.063,0.3169,0.131984,25.617,-420.857525,-420.850859,-420.849915,-420.888743,8
18605,CC1C2C=CC(=O)C12,3.6174,70.38,-0.2362,-0.0512,0.185,0.131502,26.636,-346.625072,-346.618215,-346.61727,-346.655918,8
18606,CC1C2C=CC(=O)N12,4.3519,66.67,-0.2469,-0.0518,0.1952,0.119863,25.575,-362.674218,-362.667556,-362.666612,-362.704872,8
18607,CN1C2C=CC(=O)C12,3.0625,66.59,-0.2329,-0.067,0.1659,0.119479,25.844,-362.650731,-362.643975,-362.643031,-362.681484,8
18608,OC1C2C=CC(=O)C12,3.5225,63.5,-0.2431,-0.0614,0.1817,0.107889,25.262,-382.547495,-382.541015,-382.540071,-382.577996,8
18609,CC1C2C=CC(C)C12,0.195,79.28,-0.2219,0.0212,0.2431,0.178216,30.512,-311.870174,-311.862505,-311.861561,-311.901487,8
18610,CC1C2C=CC(O)C12,1.7873,71.65,-0.2305,0.0061,0.2366,0.154944,29.19,-347.79449,-347.787112,-347.786168,-347.825595,8
18611,CC1C=CC2C(O)C12,1.5623,71.77,-0.2218,0.0078,0.2296,0.154929,28.947,-347.795824,-347.788622,-347.787678,-347.826665,8
18612,CN1C2C=CC(O)C12,2.3847,68.69,-0.2209,-0.0025,0.2185,0.142555,28.534,-363.823931,-363.816526,-363.815582,-363.855112,8
18613,OC1C2C=CC(O)C12,2.502,63.87,-0.2388,-0.0052,0.2336,0.131686,27.334,-383.722246,-383.715409,-383.714465,-383.752829,8
18614,CC1=CCC2C(O)C12,1.6719,72.84,-0.2192,0.0182,0.2374,0.154403,29.294,-347.803937,-347.796487,-347.795543,-347.835195,8
18615,CC1C2CC=C(C)C12,0.2217,80.27,-0.2154,0.0306,0.246,0.177788,30.781,-311.879618,-311.871729,-311.870785,-311.911321,8
18616,CC1C2CCC(=O)C12,3.2255,71.35,-0.2328,-0.0096,0.2232,0.154828,28.51,-347.830101,-347.822643,-347.821699,-347.861834,8
18617,CC1C2CCC(=O)N12,3.8489,67.39,-0.2424,-0.0025,0.2399,0.143165,27.46,-363.87754,-363.870251,-363.869307,-363.909235,8
18618,CC1C2CNC(=O)C12,3.8567,67.91,-0.2364,0.0315,0.2678,0.144231,27.708,-363.899788,-363.892537,-363.891593,-363.93114,8
18619,CC1C2CNC(=O)N12,4.7874,64.16,-0.2469,0.0372,0.284,0.132309,26.87,-379.942109,-379.934941,-379.933996,-379.973438,8
18620,CC1C2COC(=N)C12,3.2072,69.29,-0.2506,0.0268,0.2774,0.144123,27.225,-363.874741,-363.867674,-363.86673,-363.90586,8
18621,CC1C2COC(=N)N12,4.0891,65.44,-0.2495,0.0311,0.2806,0.132085,26.385,-379.913828,-379.906853,-379.905909,-379.944943,8
18622,CC1C2COC(=O)C12,4.4851,64.01,-0.2612,0.0103,0.2716,0.131979,26.257,-383.77679,-383.769883,-383.768939,-383.807807,8
18623,CC1C2COC(=O)N12,4.9829,60.31,-0.2673,0.0155,0.2828,0.120101,25.334,-399.818294,-399.811506,-399.810562,-399.849252,8
18624,CC1C2N1CCC2=O,2.4685,67.9,-0.2353,-0.0235,0.2119,0.142915,27.673,-363.863869,-363.856601,-363.855657,-363.895337,8
18625,CC1C2OCC(=O)C12,2.2803,64.64,-0.2429,-0.0231,0.2198,0.13034,27.058,-383.743935,-383.736655,-383.735711,-383.775607,8
18626,CN1C2CCC(=O)C12,2.9615,68.46,-0.2282,-0.022,0.2062,0.142772,27.659,-363.860368,-363.853024,-363.85208,-363.892041,8
18627,CN1C2CNC(=O)C12,3.8203,64.79,-0.2337,0.0175,0.2512,0.13232,26.828,-379.929445,-379.922351,-379.921407,-379.96062,8
18628,CN1C2COC(=N)C12,2.865,66.25,-0.2412,0.0128,0.2541,0.132253,26.303,-379.90481,-379.897917,-379.896973,-379.93573,8
18629,CN1C2COC(=O)C12,3.7155,60.95,-0.2495,-0.0049,0.2446,0.120091,25.351,-399.805369,-399.798636,-399.797692,-399.836189,8
18630,OC1C2CCC(=O)C12,2.5562,64.33,-0.2352,-0.0099,0.2253,0.131543,26.982,-383.756069,-383.749092,-383.748148,-383.787201,8
18631,OC1C2CNC(=O)C12,3.6652,60.59,-0.2437,0.0141,0.2578,0.121106,25.912,-399.822083,-399.815438,-399.814494,-399.852752,8
18632,OC1C2COC(=N)C12,2.9364,61.95,-0.2544,0.0144,0.2688,0.120479,25.918,-399.796285,-399.789569,-399.788625,-399.827067,8
18633,OC1C2COC(=O)C12,3.9973,56.77,-0.2623,-0.0022,0.2601,0.108341,24.931,-419.697897,-419.691354,-419.690409,-419.728568,8
18634,OC1C2NCC(=O)C12,4.1208,60.64,-0.2276,-0.0172,0.2104,0.120028,26.207,-399.790043,-399.783206,-399.782262,-399.821243,8
18635,OC1C2OCC(=O)C12,2.792,57.33,-0.2494,-0.0268,0.2225,0.106935,25.528,-419.666719,-419.659905,-419.658961,-419.697912,8
18636,CC1C2C(O)CCN12,2.0663,70.14,-0.2185,0.0643,0.2828,0.166719,29.988,-365.037851,-365.029957,-365.029013,-365.069992,8
18637,CC1C2CCC(C)C12,0.1498,80.92,-0.2559,0.0784,0.3342,0.202054,32.088,-313.077873,-313.069676,-313.068732,-313.10996,8
18638,CC1C2CCC(O)C12,1.3682,73.8,-0.2499,0.0721,0.322,0.178415,30.881,-349.002132,-348.994069,-348.993125,-349.034441,8
18639,CC1C2COC(C)C12,1.3845,74.31,-0.2429,0.0817,0.3246,0.178153,30.383,-349.004857,-348.997071,-348.996126,-349.036399,8
18640,CC1C2OCC(C)C12,1.4592,73.67,-0.2245,0.0791,0.3036,0.17806,30.484,-348.994377,-348.986403,-348.985459,-349.026363,8
18641,CC1C2OCC(O)C12,1.8676,67.13,-0.2337,0.0656,0.2993,0.1542,29.227,-384.918346,-384.910621,-384.909677,-384.950273,8
18642,CC1CCC2C(O)C12,1.3707,73.8,-0.2448,0.069,0.3139,0.178667,30.661,-349.00505,-348.997277,-348.996333,-349.036589,8
18643,CC1COC2C(O)C12,1.071,66.11,-0.2347,0.0751,0.3098,0.154506,29.102,-384.920591,-384.912947,-384.912003,-384.952332,8
18644,CC1OCC2C(O)C12,2.1278,66.65,-0.236,0.0732,0.3092,0.155215,28.45,-384.93091,-384.923759,-384.922815,-384.96183,8
18645,CC1OCC2C1N2C,0.747,70.99,-0.2203,0.0884,0.3087,0.166088,29.567,-365.037976,-365.030225,-365.029281,-365.069646,8
18646,CN1C2CCC(O)C12,2.4588,70.7,-0.2156,0.0669,0.2824,0.166528,29.962,-365.035134,-365.027246,-365.026302,-365.067224,8
18647,OC1C2CCC(O)C12,3.024,66.03,-0.246,0.0592,0.3051,0.155581,29.088,-384.932185,-384.924791,-384.923847,-384.96349,8
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18649,O=C1C=CCC2CC12,3.8825,71.01,-0.2338,-0.0432,0.1906,0.132767,25.596,-346.631699,-346.625225,-346.624281,-346.662205,8
18650,O=C1C=CCC2CN12,4.39,67.09,-0.2429,-0.0416,0.2013,0.120894,24.729,-362.67125,-362.664782,-362.663837,-362.702081,8
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18652,O=C1C=CCC2OC12,3.9274,64.02,-0.2466,-0.0586,0.188,0.108397,24.071,-382.552753,-382.546475,-382.54553,-382.583191,8
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18654,O=C1C=CNC2CC12,5.5214,68.34,-0.2083,-0.0231,0.1852,0.121533,25.461,-362.684816,-362.678368,-362.677424,-362.715206,8
18655,O=C1CC=CC2CC12,3.0885,69.87,-0.2276,-0.0117,0.2158,0.132165,25.944,-346.627366,-346.620765,-346.619821,-346.658153,8
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18659,O=C1CN=CN2CC12,2.2501,62.68,-0.2342,-0.0362,0.198,0.10857,24.128,-378.711933,-378.70547,-378.704526,-378.743081,8
18660,O=C1NC=CC2CC12,3.1163,67.11,-0.211,-0.0003,0.2107,0.121934,25.098,-362.70249,-362.696178,-362.695234,-362.732787,8
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18663,O=C1NC=CC2OC12,3.5319,60.15,-0.2304,-0.0243,0.2061,0.097699,23.451,-398.62208,-398.616035,-398.615091,-398.652197,8
18664,O=C1NC=NC2CC12,1.4704,63.05,-0.2415,-0.0157,0.2258,0.11046,23.822,-378.760636,-378.75455,-378.753606,-378.790769,8
18665,O=C1OC=NC2CC12,2.6066,58.83,-0.2659,-0.0232,0.2427,0.097415,22.911,-398.630354,-398.624362,-398.623418,-398.660534,8
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18667,N=C1OCCC2NC12,3.5602,66.24,-0.2517,0.0123,0.264,0.133659,25.573,-379.90841,-379.901811,-379.900867,-379.93928,8
18668,N=C1OCCC2OC12,3.809,62.55,-0.267,-0.002,0.265,0.120868,24.802,-399.790756,-399.78425,-399.783306,-399.821564,8
18669,N=C1OCCN2CC12,2.615,66.33,-0.2393,0.0124,0.2517,0.132949,25.558,-379.900674,-379.894013,-379.893069,-379.931904,8
18670,N=C1OCOC2CC12,2.0712,62.41,-0.2607,0.0113,0.272,0.120992,24.763,-399.791085,-399.784665,-399.783721,-399.821805,8
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18672,O=C1CCCC2CN12,3.7225,68.15,-0.2397,0.0082,0.2479,0.144611,26.331,-363.8797,-363.872897,-363.871953,-363.910771,8
18673,O=C1CCCC2NC12,3.3017,68.03,-0.2327,-0.0125,0.2202,0.144919,26.508,-363.872877,-363.866092,-363.865148,-363.903843,8
18674,O=C1CCCC2OC12,3.1272,64.29,-0.2445,-0.0269,0.2176,0.132069,25.757,-383.75525,-383.74855,-383.747606,-383.786183,8
18675,O=C1CCCN2CC12,2.9248,68.52,-0.2323,-0.0186,0.2137,0.144162,26.524,-363.862701,-363.855896,-363.854951,-363.893699,8
18676,O=C1CCOC2CC12,1.9534,64.99,-0.2394,-0.0165,0.2229,0.131853,25.926,-383.747243,-383.740562,-383.739618,-383.778151,8
18677,O=C1CNCC2CC12,3.0232,67.94,-0.2128,-0.0115,0.2013,0.145066,26.684,-363.866208,-363.859397,-363.858453,-363.897201,8
18678,O=C1CNCC2CN12,3.565,64.72,-0.2225,0.0011,0.2237,0.133429,25.691,-379.914168,-379.907512,-379.906568,-379.945014,8
18679,O=C1CNCC2NC12,3.3414,64.69,-0.2158,-0.0182,0.1976,0.133703,25.875,-379.90694,-379.90027,-379.899325,-379.937811,8
18680,O=C1CNCC2OC12,2.7594,60.98,-0.2259,-0.0326,0.1933,0.120778,25.167,-399.78867,-399.782066,-399.781122,-399.819532,8
18681,O=C1COCC2CC12,3.3447,64.48,-0.231,-0.0179,0.2131,0.132049,25.809,-383.742942,-383.736231,-383.735287,-383.773957,8
18682,O=C1COCC2CN12,3.6458,61.57,-0.2402,-0.0105,0.2297,0.120558,24.703,-399.790041,-399.783525,-399.782581,-399.820856,8
18683,O=C1COCC2NC12,3.5046,61.15,-0.2342,-0.0247,0.2095,0.120681,25.031,-399.78299,-399.776414,-399.775469,-399.813848,8
18684,O=C1COCC2OC12,2.6284,57.52,-0.246,-0.0397,0.2062,0.107801,24.291,-419.66409,-419.65759,-419.656646,-419.694924,8
18685,O=C1NCCC2CC12,3.8305,68.11,-0.2342,0.0243,0.2585,0.145651,26.541,-363.896429,-363.889637,-363.888693,-363.927451,8
18686,O=C1NCCC2CN12,4.6413,64.88,-0.2409,0.0449,0.2858,0.133809,25.74,-379.941996,-379.935365,-379.934421,-379.972704,8
18687,O=C1NCCC2NC12,4.1441,64.76,-0.2326,0.016,0.2487,0.134159,25.815,-379.935387,-379.928705,-379.927761,-379.966312,8
18688,O=C1NCCC2OC12,4.5892,61.0,-0.2446,0.0014,0.246,0.121326,25.071,-399.816918,-399.81031,-399.809366,-399.847834,8
18689,O=C1NCCN2CC12,3.35,64.93,-0.2322,0.017,0.2492,0.133505,25.795,-379.928775,-379.922064,-379.92112,-379.959818,8
18690,O=C1OCCC2CC12,4.5516,64.27,-0.2561,0.0073,0.2634,0.132801,25.504,-383.769708,-383.763078,-383.762133,-383.800711,8
18691,O=C1OCCC2CN12,5.2353,61.15,-0.2613,0.0276,0.2889,0.121192,24.405,-399.814793,-399.808439,-399.807495,-399.845294,8
18692,O=C1OCCC2NC12,5.036,60.9,-0.2518,-0.0022,0.2496,0.121332,24.732,-399.807937,-399.801436,-399.800492,-399.838796,8
18693,O=C1OCCC2OC12,4.852,57.25,-0.268,-0.0174,0.2505,0.108516,23.978,-419.688731,-419.682311,-419.681367,-419.719559,8
18694,O=C1OCCN2CC12,3.4522,61.07,-0.2465,-0.002,0.2445,0.120813,24.607,-399.801826,-399.795348,-399.794404,-399.832688,8
18695,O=C1OCOC2CC12,3.5854,57.21,-0.2671,-0.0037,0.2634,0.108772,23.845,-419.691648,-419.685369,-419.684425,-419.722246,8
18696,CC1=CCCC2CC12,0.2369,80.84,-0.2201,0.0295,0.2496,0.179042,29.828,-311.88056,-311.873035,-311.872091,-311.911988,8
18697,CC1=CCCC2NC12,1.4516,77.37,-0.2263,0.0227,0.2489,0.167693,28.996,-327.921419,-327.914019,-327.913075,-327.952807,8
18698,CC1=CCCC2OC12,1.8498,73.26,-0.2346,0.0109,0.2455,0.154875,28.292,-347.804879,-347.797533,-347.796588,-347.836322,8
18699,CC1=CCOC2CC12,1.4147,73.95,-0.227,0.0196,0.2466,0.154635,28.422,-347.796228,-347.788915,-347.787971,-347.827505,8
18700,CC1C=CCC2CC12,0.304,79.72,-0.2345,0.0291,0.2636,0.179223,29.542,-311.878203,-311.870842,-311.869898,-311.909455,8
18701,CC1C=CCC2OC12,1.7026,72.72,-0.2426,0.0251,0.2677,0.155122,27.907,-347.80647,-347.799336,-347.798392,-347.837635,8
18702,CC1N=COC2CC12,1.9667,68.07,-0.244,0.0264,0.2704,0.143934,26.939,-363.861954,-363.855039,-363.854094,-363.89296,8
18703,OC1C=CCC2CC12,1.8161,72.09,-0.2464,0.0175,0.2639,0.1559,28.269,-347.804044,-347.796981,-347.796037,-347.834997,8
18704,OC1C=CCC2NC12,2.5081,68.71,-0.2438,0.0222,0.266,0.145018,27.024,-363.848263,-363.841494,-363.84055,-363.879025,8
18705,OC1C=CCC2OC12,2.3203,65.07,-0.2535,0.0127,0.2662,0.131971,26.426,-383.731452,-383.724703,-383.723759,-383.762274,8
18706,OC1C=CCN2CC12,1.5706,68.85,-0.2272,0.0081,0.2353,0.144019,27.403,-363.835756,-363.828829,-363.827885,-363.866614,8
18707,CC1CC=CC2CC12,0.3388,79.41,-0.2209,0.0256,0.2466,0.179318,29.594,-311.878701,-311.871384,-311.87044,-311.90977,8
18708,CC1CC=CC2NC12,1.3546,75.98,-0.2242,0.0178,0.242,0.167939,28.761,-327.920378,-327.913191,-327.912247,-327.951389,8
18709,CC1CC=CC2OC12,1.7533,72.06,-0.2382,0.0029,0.241,0.155117,28.022,-347.804615,-347.797494,-347.79655,-347.83565,8
18710,CC1OC=NC2CC12,2.2604,68.35,-0.2321,0.0212,0.2534,0.143857,26.992,-363.866486,-363.859519,-363.858575,-363.89755,8
18711,OC1CC=CC2CC12,1.0769,72.37,-0.2262,0.0203,0.2465,0.155805,28.384,-347.80252,-347.79544,-347.794496,-347.833427,8
18712,OC1CC=CC2NC12,1.7273,68.44,-0.2307,0.0093,0.24,0.144643,27.41,-363.845705,-363.838826,-363.837881,-363.876544,8
18713,OC1CC=CC2OC12,1.4602,64.61,-0.2453,-0.0057,0.2396,0.131759,26.714,-383.728672,-383.72187,-383.720925,-383.759456,8
18714,CC1CCCC2CC12,0.207,80.88,-0.2596,0.081,0.3406,0.203198,31.029,-313.082339,-313.074683,-313.073739,-313.113787,8
18715,CC1CCCC2OC12,1.7369,73.95,-0.2566,0.0826,0.3392,0.179064,29.443,-349.013386,-349.005926,-349.004982,-349.044792,8
18716,CC1CCOC2CC12,1.4189,74.24,-0.2373,0.0836,0.3209,0.178827,29.635,-348.999554,-348.992099,-348.991155,-349.030925,8
18717,CC1COCC2CC12,1.2518,73.79,-0.2431,0.0775,0.3206,0.179224,29.436,-348.998865,-348.991435,-348.990491,-349.030208,8
18718,CC1COCC2CN12,1.2763,70.72,-0.2177,0.0784,0.2961,0.16726,28.639,-365.032826,-365.025521,-365.024577,-365.064059,8
18719,CC1COCC2NC12,1.9952,70.67,-0.2399,0.0681,0.308,0.167942,28.602,-365.043911,-365.036615,-365.035671,-365.075174,8
18720,CC1COCC2OC12,1.0967,66.96,-0.2503,0.0799,0.3302,0.155061,27.877,-384.928349,-384.921123,-384.920179,-384.959599,8
18721,CC1OCCC2CC12,1.2363,74.34,-0.2437,0.0832,0.3269,0.17915,29.461,-349.00521,-348.99781,-348.996866,-349.036506,8
18722,CC1OCCC2NC12,2.4812,71.22,-0.2402,0.0709,0.311,0.167716,28.622,-365.047162,-365.03991,-365.038966,-365.078355,8
18723,CC1OCCC2OC12,2.2407,67.44,-0.2539,0.084,0.3379,0.154867,27.884,-384.931668,-384.924485,-384.923541,-384.962863,8
18724,CC1OCCN2CC12,0.5077,71.13,-0.2187,0.0889,0.3076,0.167283,28.558,-365.037534,-365.030245,-365.029301,-365.068804,8
18725,CC1OCOC2CC12,1.8492,67.2,-0.2482,0.085,0.3333,0.155112,27.877,-384.928186,-384.921073,-384.920129,-384.959261,8
18726,CN1CCOC2CC12,1.4274,72.06,-0.2035,0.0848,0.2883,0.166753,28.943,-365.027186,-365.01974,-365.018796,-365.058699,8
18727,OC1CCCC2CC12,1.4664,73.86,-0.2561,0.0743,0.3304,0.179721,29.788,-349.006689,-348.999287,-348.998342,-349.037955,8
18728,OC1CCCC2NC12,2.1428,70.09,-0.2432,0.069,0.3122,0.168752,28.725,-365.054555,-365.047391,-365.046447,-365.085691,8
18729,OC1CCCC2OC12,1.9858,66.43,-0.2594,0.0804,0.3398,0.155728,28.115,-384.938448,-384.931309,-384.930365,-384.969619,8
18730,OC1CCCN2CC12,2.2546,70.75,-0.2183,0.0685,0.2868,0.167751,28.959,-365.038713,-365.031397,-365.030453,-365.069982,8
18731,OC1CCOC2CC12,1.8739,67.31,-0.2413,0.0732,0.3145,0.155337,28.384,-384.923175,-384.91597,-384.915025,-384.954379,8
18732,OC1COCC2CC12,0.2209,66.77,-0.2422,0.0685,0.3107,0.155781,28.199,-384.921952,-384.914775,-384.913831,-384.953105,8
18733,OC1COCC2NC12,3.4951,63.32,-0.2392,0.0618,0.301,0.144947,26.684,-400.970681,-400.963973,-400.963029,-401.001356,8
18734,OC1COCC2OC12,1.7971,59.93,-0.2511,0.0595,0.3107,0.131458,26.695,-420.848938,-420.841957,-420.841013,-420.879953,8
18735,CC1CC2CC(=O)C12,2.811,71.37,-0.236,-0.0201,0.2159,0.153581,28.69,-347.802054,-347.794551,-347.793607,-347.834051,8
18736,CC1CC2CC(=O)N12,3.5406,68.15,-0.2354,-0.0005,0.2349,0.142824,27.453,-363.858914,-363.851754,-363.85081,-363.890208,8
18737,CC1CC2NC(=O)C12,3.6313,67.96,-0.2419,0.027,0.2689,0.143279,27.722,-363.873996,-363.866763,-363.865819,-363.905434,8
18738,CC1CC2OC(=N)C12,2.6913,68.82,-0.2578,0.0248,0.2826,0.143016,27.43,-363.851244,-363.844092,-363.843147,-363.882647,8
18739,CC1CC2OC(=O)C12,4.1447,63.71,-0.2701,0.0073,0.2775,0.131069,26.377,-383.755875,-383.748889,-383.747945,-383.787186,8
18740,CC1CN2CC(=O)C12,1.9961,67.76,-0.2329,-0.0307,0.2022,0.142019,27.677,-363.834025,-363.826677,-363.825733,-363.865875,8
18741,CC1OC2CC(=O)C12,1.8573,64.54,-0.2467,-0.03,0.2167,0.129525,27.161,-383.7274,-383.720188,-383.719244,-383.758988,8
18742,CN1CC2CC(=O)C12,2.376,69.18,-0.2053,-0.0263,0.1791,0.141859,27.748,-363.8346,-363.827185,-363.82624,-363.866353,8
18743,CN1CC2NC(=O)C12,3.2438,65.51,-0.2122,0.017,0.2292,0.131534,26.733,-379.905637,-379.898525,-379.897581,-379.936924,8
18744,CN1CC2OC(=N)C12,3.1072,66.96,-0.2233,0.0198,0.2431,0.130958,26.634,-379.878052,-379.870964,-379.87002,-379.909365,8
18745,CN1CC2OC(=O)C12,4.624,61.67,-0.2291,0.0023,0.2314,0.11902,25.592,-399.781983,-399.775056,-399.774112,-399.813214,8
18746,OC1CC2CC(=O)C12,4.0561,64.65,-0.235,-0.0173,0.2177,0.129919,27.479,-383.725076,-383.717799,-383.716855,-383.757132,8
18747,OC1CC2NC(=O)C12,4.8728,61.36,-0.241,0.0272,0.2682,0.11954,26.58,-399.795792,-399.788791,-399.787847,-399.82705,8
18748,OC1CC2OC(=N)C12,2.5346,61.52,-0.2675,0.0099,0.2774,0.119684,25.983,-399.776967,-399.77021,-399.769266,-399.807971,8
18749,OC1CC2OC(=O)C12,3.5716,56.59,-0.2769,-0.0062,0.2707,0.107553,25.111,-419.680057,-419.673358,-419.672414,-419.71117,8
18750,OC1CN2CC(=O)C12,1.8324,60.83,-0.2333,-0.0319,0.2014,0.118375,26.402,-399.757895,-399.750834,-399.74989,-399.789562,8
18751,CC1CC2CC(C)C12,0.1882,81.14,-0.2589,0.0724,0.3313,0.201137,32.076,-313.046821,-313.038623,-313.037679,-313.079465,8
18752,CC1CC2CC(O)C12,1.6584,73.58,-0.2509,0.063,0.314,0.177959,30.712,-348.974936,-348.967166,-348.966221,-349.006721,8
18753,CC1CC2OC(C)C12,1.7142,74.17,-0.2338,0.0742,0.308,0.177177,30.568,-348.974976,-348.967026,-348.966082,-349.007249,8
18754,CC1CN2CC(O)C12,1.5183,70.61,-0.2098,0.0531,0.2628,0.166134,29.799,-365.008424,-365.000614,-364.999669,-365.040981,8
18755,CC1OC2CC(O)C12,0.6285,66.67,-0.2422,0.0586,0.3009,0.15374,29.306,-384.901947,-384.894321,-384.893377,-384.933787,8
18756,CC1OC2CN(C)C12,2.0048,72.22,-0.2119,0.0788,0.2906,0.165123,29.677,-365.014517,-365.006696,-365.005751,-365.0464,8
18757,OC1CC2CC(O)C12,3.1954,66.62,-0.2417,0.0544,0.2961,0.154749,29.058,-384.906432,-384.899083,-384.898138,-384.937888,8
18758,OC1CN2CC(O)C12,2.0549,62.91,-0.22,0.0395,0.2595,0.143576,27.648,-400.938995,-400.931975,-400.93103,-400.970195,8
18759,C1CC23CCC2CC13,0.0816,78.22,-0.2477,0.0904,0.3382,0.179292,27.768,-311.829439,-311.822658,-311.821713,-311.86021,8
18760,C1CC23CCC2OC13,1.6751,70.97,-0.2314,0.0661,0.2975,0.155402,26.269,-347.754522,-347.748029,-347.747085,-347.78493,8
18761,C1CC23COC2CC13,1.86,71.05,-0.2369,0.0698,0.3066,0.15547,26.092,-347.75026,-347.74377,-347.742826,-347.780725,8
18762,C1CC23COC2CN13,2.2961,67.46,-0.2178,0.0654,0.2833,0.143791,25.2,-363.785461,-363.779143,-363.778198,-363.815746,8
18763,C1CC23OCC2CC13,1.5491,70.94,-0.2274,0.0739,0.3013,0.155462,26.154,-347.754024,-347.747554,-347.74661,-347.78445,8
18764,C1CC23OCC2NC13,0.796,67.55,-0.2121,0.0594,0.2715,0.143993,25.626,-363.792774,-363.786411,-363.785467,-363.823068,8
18765,C1CC23OCC2OC13,1.0259,63.72,-0.232,0.0513,0.2833,0.131483,24.665,-383.674822,-383.668641,-383.667697,-383.704941,8
18766,C1OC23COC2CC13,1.7335,63.81,-0.2415,0.057,0.2985,0.131649,24.47,-383.670806,-383.664626,-383.663682,-383.700971,8
18767,O1CC23COC2CC13,1.0889,63.98,-0.2456,0.0622,0.3077,0.131672,24.394,-383.669018,-383.662814,-383.66187,-383.699231,8
18768,CC12C3C1C1C3CC21,0.1727,74.36,-0.2328,0.099,0.3318,0.155348,25.973,-310.600542,-310.594372,-310.593428,-310.630307,8
18769,CC12C3C1C1C3CN21,1.4556,70.5,-0.2155,0.0859,0.3014,0.143696,25.121,-326.635755,-326.629708,-326.628764,-326.665438,8
18770,CC12C3C1C1C3OC21,1.7497,66.43,-0.2401,0.085,0.3251,0.131398,24.459,-346.52198,-346.516042,-346.515098,-346.551656,8
18771,CC12C3C1N1C3CC21,1.9172,70.38,-0.2158,0.0844,0.3003,0.143876,25.042,-326.63963,-326.633555,-326.632611,-326.669381,8
18772,CC12C3C1N1CC2C31,1.769,70.4,-0.2119,0.0792,0.2912,0.143761,25.063,-326.633104,-326.627055,-326.626111,-326.662809,8
18773,CC12C3C4C(CC14)N23,1.6768,70.55,-0.2226,0.0847,0.3073,0.143663,25.136,-326.645302,-326.639233,-326.638288,-326.675017,8
18774,CC12C3C4CC1C4N23,1.8016,70.07,-0.2238,0.0815,0.3053,0.143916,25.018,-326.648373,-326.642306,-326.641362,-326.678122,8
18775,CC12C3C4OC1C4N23,0.3206,62.39,-0.2429,0.0606,0.3035,0.119801,23.536,-362.567109,-362.56128,-362.560336,-362.596749,8
18776,OC12C3C1C1C3CC21,1.2415,66.77,-0.2341,0.076,0.3101,0.131794,24.767,-346.521441,-346.515636,-346.514692,-346.550827,8
18777,OC12C3C1C1C3OC21,0.88,58.91,-0.2346,0.0739,0.3085,0.107802,23.234,-382.442301,-382.436761,-382.435817,-382.471542,8
18778,OC12C3C1N1C3CC21,2.5256,62.94,-0.2155,0.068,0.2835,0.120373,23.769,-362.559969,-362.554292,-362.553348,-362.589296,8
18779,OC12C3C1N1CC2C31,1.2069,62.76,-0.2124,0.068,0.2804,0.12019,23.845,-362.552944,-362.54726,-362.546316,-362.58227,8
18780,N=C1C2OC3CN1C23,2.9047,62.26,-0.2352,-0.012,0.2232,0.109211,22.385,-378.641927,-378.636335,-378.635391,-378.671471,8
18781,O=C1C2CC3CC1C23,3.1605,67.63,-0.2346,-0.0148,0.2199,0.132477,24.152,-346.580731,-346.574775,-346.573831,-346.610641,8
18782,O=C1C2CC3CC1N23,2.682,63.92,-0.2461,-0.0311,0.2149,0.120862,23.278,-362.620283,-362.614441,-362.613497,-362.650112,8
18783,O=C1C2CC3CN1C23,4.0337,63.95,-0.2326,-0.0069,0.2257,0.121394,22.889,-362.628396,-362.62271,-362.621766,-362.658013,8
18784,O=C1C2CC3OC1C23,3.462,60.56,-0.2323,-0.0317,0.2006,0.108327,22.651,-382.496435,-382.490703,-382.489759,-382.52623,8
18785,O=C1C2CN3CC1C23,1.6036,63.92,-0.2288,-0.0252,0.2036,0.120809,23.235,-362.610542,-362.60474,-362.603796,-362.640324,8
18786,O=C1C2NC3CN1C23,4.6226,60.43,-0.234,-0.0167,0.2173,0.109583,22.492,-378.657037,-378.651424,-378.65048,-378.686586,8
18787,O=C1C2OC3CN1C23,3.7133,57.21,-0.238,-0.029,0.2089,0.097009,21.483,-398.539808,-398.534345,-398.533401,-398.569289,8
18788,CC1C2CC3CC1C23,0.1779,77.23,-0.2543,0.0849,0.3391,0.17942,27.759,-311.833179,-311.826491,-311.825547,-311.863532,8
18789,CC1C2CC3CC1N23,1.7666,73.12,-0.2185,0.0769,0.2954,0.168058,26.83,-327.875544,-327.868954,-327.86801,-327.905878,8
18790,CC1C2CC3OC1C23,1.6964,70.12,-0.2345,0.0796,0.3142,0.155445,26.167,-347.757902,-347.751479,-347.750535,-347.788097,8
18791,CC1C2OC3CN1C23,0.4991,66.69,-0.2103,0.0692,0.2794,0.143782,25.28,-363.788425,-363.782182,-363.781237,-363.818438,8
18792,CN1C2CN3CC1C23,1.1558,70.79,-0.1925,0.073,0.2655,0.155902,25.968,-343.900969,-343.894558,-343.893614,-343.931105,8
18793,OC1C2CC3CC1C23,1.6485,69.64,-0.253,0.0669,0.3199,0.156056,26.488,-347.761156,-347.754732,-347.753788,-347.7913,8
18794,OC1C2CC3CC1N23,1.7886,66.11,-0.2222,0.057,0.2791,0.144658,25.519,-363.801548,-363.795243,-363.794299,-363.831629,8
18795,OC1C2CC3OC1C23,2.2292,62.51,-0.2431,0.0639,0.307,0.132552,24.359,-383.686797,-383.680907,-383.679963,-383.716507,8
18796,OC1C2CN3CC1C23,2.396,66.38,-0.2027,0.0678,0.2705,0.144583,25.426,-363.791858,-363.785627,-363.784683,-363.821845,8
18797,C1C2C=CC3CC2C13,0.2501,75.01,-0.2276,0.0215,0.2491,0.157699,24.498,-310.638923,-310.633405,-310.632461,-310.667971,8
18798,C1C2C=CC3CN2C13,1.3574,71.28,-0.2138,0.0089,0.2227,0.145966,23.722,-326.672971,-326.667559,-326.666614,-326.70195,8
18799,C1C2C=CC3OC2C13,1.6121,67.33,-0.2334,0.0035,0.2369,0.133576,23.092,-346.560562,-346.555256,-346.554312,-346.589503,8
18800,N1C2C=CC3NC2C13,1.5593,68.15,-0.2273,0.0002,0.2275,0.135332,22.899,-342.72751,-342.722277,-342.721332,-342.756387,8
18801,N1C2C=CC3OC2C13,1.4918,64.02,-0.2306,-0.0065,0.2241,0.12235,22.278,-362.604463,-362.599306,-362.598362,-362.633313,8
18802,O1C2C=CC3OC2C13,0.1865,59.98,-0.2423,-0.0131,0.2293,0.109361,21.657,-382.481118,-382.476037,-382.475092,-382.50994,8
18803,C1C2C3CN2CCN13,0.0571,69.86,-0.191,0.0928,0.2838,0.158328,24.127,-343.910642,-343.905108,-343.904164,-343.939763,8
18804,C1C2CCC3CC2C13,0.0341,76.7,-0.2594,0.0879,0.3473,0.181809,25.812,-311.854645,-311.848811,-311.847867,-311.884003,8
18805,C1C2CCC3OC2C13,1.5736,69.08,-0.2308,0.084,0.3148,0.157883,24.299,-347.780267,-347.774659,-347.773715,-347.809521,8
18806,C1C2COC3CC2C13,1.3903,69.84,-0.2362,0.0867,0.3229,0.157659,24.329,-347.773342,-347.767753,-347.766809,-347.802545,8
18807,C1C2COC3CN2C13,0.3077,66.16,-0.216,0.0862,0.3023,0.146015,23.483,-363.806829,-363.801369,-363.800425,-363.835946,8
18808,C1C2OCC3OC2C13,2.2208,62.4,-0.2271,0.0699,0.297,0.133496,22.862,-383.693531,-383.688145,-383.687201,-383.722652,8
18809,C1CC2OC3C1OC23,0.1832,61.79,-0.24,0.0637,0.3037,0.133652,22.869,-383.703923,-383.69852,-383.697575,-383.733087,8
18810,N=C1OC2C3CC1C23,3.0649,64.89,-0.2458,0.0247,0.2705,0.121872,23.106,-362.643645,-362.638025,-362.637081,-362.673179,8
18811,N=C1OC2C3NC1C23,3.7426,61.36,-0.2297,0.0148,0.2445,0.11019,22.542,-378.669558,-378.664061,-378.663117,-378.698973,8
18812,N=C1OC2C3OC1C23,3.5215,57.92,-0.2413,0.0007,0.242,0.097438,21.678,-398.551492,-398.546122,-398.545178,-398.580846,8
18813,O=C1CC2C3C1CN23,1.3615,63.15,-0.238,-0.0195,0.2185,0.12106600000000001,23.421,-362.638506,-362.632689,-362.631745,-362.668338,8
18814,O=C1CC2C3CC1C23,3.0525,66.94,-0.2335,-0.0091,0.2244,0.132868,24.248,-346.603318,-346.597392,-346.596448,-346.633206,8
18815,O=C1CC2C3CC1N23,2.7463,63.37,-0.2424,-0.0239,0.2185,0.121156,23.41,-362.645228,-362.639381,-362.638436,-362.675103,8
18816,O=C1CC2C3CN1C23,3.9537,63.35,-0.2425,-0.0101,0.2324,0.121068,23.314,-362.639316,-362.633543,-362.632599,-362.669102,8
18817,O=C1CC2C3OC1C23,3.5596,59.75,-0.2385,-0.0256,0.2129,0.108514,22.827,-382.514708,-382.509001,-382.508057,-382.54449,8
18818,O=C1CN2C3CC1C23,2.4581,63.47,-0.2347,-0.0177,0.2169,0.121007,23.358,-362.639333,-362.633556,-362.632612,-362.669087,8
18819,O=C1NC2C3CC1C23,3.8513,63.57,-0.2304,0.0276,0.258,0.12196,23.68,-362.66712,-362.661353,-362.660409,-362.696725,8
18820,O=C1NC2C3CN1C23,4.8033,59.8,-0.2308,0.0234,0.2542,0.109928,22.892,-378.698643,-378.69297,-378.692026,-378.728192,8
18821,O=C1NC2C3OC1C23,4.3604,56.6,-0.23,0.0041,0.2341,0.097679,22.132,-398.576024,-398.570558,-398.569613,-398.605398,8
18822,O=C1OC2C3CC1C23,4.3867,59.57,-0.2628,0.008,0.2708,0.109737,22.136,-382.545167,-382.539703,-382.538759,-382.574615,8
18823,O=C1OC2C3CN1C23,4.8286,55.87,-0.26,0.0054,0.2654,0.097732,21.273,-398.575776,-398.570441,-398.569497,-398.605138,8
18824,O=C1OC2C3NC1C23,5.1997,56.01,-0.2388,-0.0009,0.2379,0.098015,21.594,-398.570261,-398.564911,-398.563967,-398.599601,8
18825,O=C1OC2C3OC1C23,4.6578,52.62,-0.2551,-0.0159,0.2393,0.085269,20.718,-418.451233,-418.44601,-418.445066,-418.480516,8
18826,CC1=C2CC3C(C1)C23,0.802,79.28,-0.1974,-0.0236,0.1738,0.154339,27.19,-310.574624,-310.56793,-310.566986,-310.605019,8
18827,CC1=C2CN3C(C1)C23,1.4796,75.68,-0.2002,-0.0321,0.1681,0.142533,26.54,-326.608448,-326.601802,-326.600858,-326.63884,8
18828,CC1=CC2C3CC1C23,0.3296,76.16,-0.2088,0.0262,0.235,0.155758,26.666,-310.64687,-310.640396,-310.639452,-310.677052,8
18829,CC1=CC2C3OC1C23,1.3618,69.02,-0.2183,0.0084,0.2267,0.13134,25.391,-346.561421,-346.555136,-346.554192,-346.591509,8
18830,NC1=NC2C3OC1C23,1.8368,61.39,-0.214,0.0122,0.2261,0.109539,23.861,-378.675315,-378.669508,-378.668564,-378.704838,8
18831,CC1CC2C3CC1C23,0.2571,76.83,-0.2482,0.0875,0.3357,0.179841,27.917,-311.856455,-311.84975,-311.848806,-311.886836,8
18832,CC1CC2C3OC1C23,1.6629,69.53,-0.2238,0.0812,0.305,0.155736,26.385,-347.774528,-347.768089,-347.767145,-347.804745,8
18833,CC1OC2C3CC1C23,1.469,69.96,-0.224,0.0894,0.3135,0.155734,26.391,-347.777651,-347.771231,-347.770287,-347.807802,8
18834,CC1OC2C3OC1C23,1.9416,62.81,-0.2173,0.07,0.2873,0.13137,24.906,-383.690926,-383.684764,-383.683819,-383.720906,8
18835,OC1CC2C3C1CN23,2.1226,66.11,-0.2261,0.0734,0.2996,0.144765,25.647,-363.818922,-363.812652,-363.811707,-363.848984,8
18836,OC1CC2C3CC1C23,1.3733,69.67,-0.2478,0.0757,0.3236,0.156398,26.671,-347.780774,-347.774314,-347.773369,-347.81101,8
18837,OC1CC2C3CC1N23,1.9689,65.84,-0.2317,0.0648,0.2964,0.144844,25.799,-363.825201,-363.818811,-363.817867,-363.855463,8
18838,OC1CC2C3OC1C23,2.4421,62.08,-0.2362,0.0662,0.3025,0.132663,24.724,-383.700174,-383.694171,-383.693226,-383.73011,8
18839,OC1CN2C3CC1C23,0.9799,66.11,-0.2295,0.0679,0.2974,0.144614,25.765,-363.817755,-363.81143,-363.810486,-363.847894,8
18840,N=C1C2C3N=CN1C23,1.9897,62.15,-0.2486,-0.0335,0.2152,0.097919,21.776,-357.591031,-357.585643,-357.584699,-357.620301,8
18841,O=C1C2C3C1N=CN23,2.7874,57.09,-0.2391,-0.0411,0.198,0.08542,20.984,-377.482064,-377.476754,-377.47581,-377.511355,8
18842,O=C1C2C3C=CC1C23,3.2581,64.91,-0.2192,-0.0143,0.2049,0.108901,22.929,-345.392266,-345.386685,-345.385741,-345.421724,8
18843,O=C1C2C3C=CC1N23,2.7532,61.4,-0.2261,-0.0356,0.1905,0.097221,22.019,-361.43227,-361.426796,-361.425852,-361.461663,8
18844,O=C1C2C3C=CN1C23,3.8861,60.91,-0.2243,-0.0238,0.2005,0.097044,22.082,-361.431674,-361.426221,-361.425277,-361.461015,8
18845,O=C1C2C3N=CN1C23,3.0767,57.02,-0.2531,-0.0449,0.2081,0.085636,20.932,-377.49107,-377.485775,-377.484831,-377.520343,8
18846,O=C1C2C=CC3C2N13,4.0198,61.06,-0.2407,-0.0313,0.2094,0.097102,22.137,-361.43558,-361.430097,-361.429152,-361.464963,8
18847,N=C1C2OCC3C2N13,2.996,61.47,-0.2402,0.0022,0.2424,0.109499,22.671,-378.666844,-378.661129,-378.660185,-378.696558,8
18848,O=C1C2C3C1CCN23,2.5953,64.05,-0.2305,-0.0107,0.2198,0.12113,23.388,-362.644207,-362.638328,-362.637384,-362.674124,8
18849,O=C1C2C3CCC1C23,3.5129,67.48,-0.2318,0.0033,0.2351,0.132976,24.306,-346.610191,-346.604165,-346.603221,-346.640225,8
18850,O=C1C2C3CCC1N23,2.9351,64.04,-0.2424,-0.0168,0.2256,0.121319,23.398,-362.652205,-362.646305,-362.645361,-362.68214,8
18851,O=C1C2C3CCN1C23,4.0082,63.71,-0.2418,0.0019,0.2437,0.121671,23.147,-362.654949,-362.649173,-362.648229,-362.684709,8
18852,O=C1C2C3COC1C23,3.9343,60.54,-0.2287,-0.0087,0.22,0.108866,22.775,-382.5244,-382.518619,-382.517675,-382.554256,8
18853,O=C1C2C3OCC1C23,3.3125,60.57,-0.2429,-0.0044,0.2385,0.108716,22.799,-382.525499,-382.519752,-382.518808,-382.555307,8
18854,O=C1C2CCC3C2N13,4.3275,63.34,-0.2382,-0.0017,0.2366,0.121324,23.439,-362.655598,-362.649715,-362.64877,-362.685482,8
18855,O=C1C2OCC3C2N13,3.8199,56.51,-0.2432,-0.0167,0.2266,0.097039,21.971,-398.56666,-398.560994,-398.560049,-398.596416,8
18856,CC1C2C3C=CC1C23,0.4161,74.71,-0.217,0.018,0.235,0.155944,26.527,-310.641694,-310.635364,-310.63442,-310.671632,8
18857,CC1C2C3C=CC1N23,1.7543,70.61,-0.2115,0.0021,0.2136,0.14448,25.572,-326.685872,-326.679634,-326.67869,-326.715802,8
18858,CN1C2C3C=CC1C23,0.5397,72.27,-0.2035,0.0099,0.2134,0.143879,25.835,-326.675628,-326.669405,-326.668461,-326.705449,8
18859,NC1C2C3C1N=CN23,1.8,63.41,-0.2272,-0.0097,0.2175,0.121893,24.076,-358.783904,-358.777983,-358.777039,-358.813554,8
18860,OC1C2C3C1N=CN23,1.1795,59.59,-0.2416,-0.0124,0.2292,0.10911,23.292,-378.662638,-378.65684,-378.655896,-378.692218,8
18861,OC1C2C3C=CC1C23,1.5724,67.18,-0.2268,0.0068,0.2336,0.132843,24.961,-346.57339,-346.567479,-346.566535,-346.602966,8
18862,OC1C2C3C=CC1N23,1.678,63.85,-0.2141,0.0025,0.2166,0.120876,24.354,-362.611268,-362.605257,-362.604313,-362.64104,8
18863,CC1C2C3CC=C1C23,0.9018,77.91,-0.206,-0.026,0.18,0.154606,27.049,-310.570984,-310.564445,-310.563501,-310.601128,8
18864,CC1N2C3CC=C1C23,0.7592,74.47,-0.2073,-0.0327,0.1746,0.142723,26.469,-326.607339,-326.600808,-326.599864,-326.637523,8
18865,OC1C2C3CC=C1C23,1.0661,71.21,-0.2072,-0.0272,0.1801,0.130938,25.942,-346.499267,-346.492786,-346.491841,-346.529581,8
18866,OC1C2C3CN=C1N23,2.1845,61.89,-0.2537,-0.0527,0.2011,0.10881,23.087,-378.617991,-378.612291,-378.611347,-378.647519,8
18867,OC1C2C3N2CC=C13,1.8734,67.15,-0.2103,-0.0421,0.1681,0.118976,25.262,-362.529398,-362.522984,-362.52204,-362.559718,8
18868,CC1C2C3CCC1C23,0.1992,76.84,-0.2477,0.0881,0.3358,0.180008,27.925,-311.855906,-311.849169,-311.848225,-311.886289,8
18869,CC1C2C3COC1C23,1.5865,69.87,-0.2341,0.0904,0.3245,0.155856,26.4,-347.777293,-347.770701,-347.769757,-347.807781,8
18870,CC1C2C3OCC1C23,1.5581,69.66,-0.2237,0.0915,0.3152,0.156009,26.256,-347.77472,-347.768329,-347.767385,-347.804817,8
18871,CC1C2OCC3C2N13,0.5146,66.28,-0.2283,0.0876,0.3159,0.144089,25.596,-363.813565,-363.807109,-363.806165,-363.843919,8
18872,CN1C2C3OCC1C23,0.8497,66.6,-0.1945,0.0922,0.2867,0.144016,25.413,-363.804419,-363.798159,-363.797215,-363.834391,8
18873,OC1C2C3C1CCN23,2.446,66.48,-0.2343,0.0723,0.3066,0.144514,25.806,-363.818305,-363.811939,-363.810995,-363.848448,8
18874,OC1C2C3CCC1C23,1.7347,69.31,-0.2494,0.0677,0.3171,0.156748,26.6,-347.78611,-347.779664,-347.77872,-347.816275,8
18875,OC1C2C3CCC1N23,1.7284,66.06,-0.2357,0.0612,0.2969,0.145055,25.726,-363.830219,-363.82383600000003,-363.822892,-363.860403,8
18876,OC1C2C3COC1C23,2.2431,62.25,-0.2495,0.0851,0.3346,0.13305,24.568,-383.707911,-383.701923,-383.700979,-383.737717,8
18877,OC1C2C3OCC1C23,2.823,62.96,-0.222,0.0704,0.2924,0.132438,25.023,-383.701309,-383.695118,-383.694174,-383.731309,8
18878,C1C2CC3CC1C2C3,0.157,76.49,-0.2695,0.0855,0.3551,0.182612,25.091,-311.887112,-311.881523,-311.880579,-311.916266,8
18879,C1C2CC3CC1C2O3,1.312,68.88,-0.2477,0.0856,0.3332,0.158763,23.603,-347.814386,-347.809023,-347.808079,-347.843433,8
18880,C1C2CC3CC2C1O3,1.5328,69.52,-0.2363,0.0878,0.3241,0.15834,23.782,-347.809538,-347.804157,-347.803212,-347.838563,8
18881,C1C2CC3OC1C2O3,1.7581,61.77,-0.2536,0.087,0.3406,0.134558,22.137,-383.740208,-383.73509,-383.734146,-383.769101,8
18882,C1C2OC3CC1CC23,1.7831,69.04,-0.2318,0.088,0.3198,0.158557,23.618,-347.812412,-347.807066,-347.806122,-347.841427,8
18883,C1C2OC3CC1OC23,0.5932,61.69,-0.2429,0.0803,0.3232,0.134586,22.136,-383.738317,-383.733198,-383.732254,-383.767221,8
18884,C1C2OC3CC2C1O3,2.0839,62.18,-0.2482,0.0914,0.3396,0.134415,22.23,-383.737307,-383.732191,-383.731247,-383.766168,8
18885,C1C2OC3CC2N1C3,0.7878,66.1,-0.2082,0.0972,0.3054,0.146644,22.899,-363.837832,-363.832595,-363.831651,-363.866757,8
18886,C1C2OC3CN1CC23,1.5164,65.3,-0.2095,0.0798,0.2892,0.147085,22.639,-363.840745,-363.835575,-363.834631,-363.869641,8
18887,CC12CC3C4C1C2N34,1.9108,69.61,-0.2196,0.0762,0.2958,0.144149,25.234,-326.673242,-326.667185,-326.666241,-326.702895,8
18888,CC12CC3C4C3C1C24,0.0576,73.44,-0.2155,0.0899,0.3054,0.155747,26.203,-310.630625,-310.624467,-310.623523,-310.660302,8
18889,CC12CC3C4C3N1C24,1.6807,69.69,-0.2196,0.0767,0.2964,0.144053,25.325,-326.6756,-326.669532,-326.668588,-326.705261,8
18890,CC12CN3C4C3C1C24,1.7055,69.53,-0.2226,0.0745,0.2972,0.144114,25.271,-326.671383,-326.665328,-326.664384,-326.701036,8
18891,CC12OC3C4C3C1C24,1.1402,65.77,-0.2297,0.0874,0.3172,0.131611,24.667,-346.550837,-346.544938,-346.543993,-346.580387,8
18892,OC12CC3C4C1C2N34,1.1744,62.07,-0.2242,0.0628,0.287,0.120513,24.048,-362.59198,-362.586268,-362.585324,-362.621289,8
18893,OC12CC3C4C3C1C24,1.3554,65.86,-0.2164,0.0724,0.2888,0.132118,25.034,-346.550598,-346.544775,-346.543831,-346.579945,8
18894,OC12CN3C4C3C1C24,1.554,62.08,-0.2295,0.0617,0.2911,0.120456,24.108,-362.589784,-362.584068,-362.583124,-362.619092,8
18895,CC12C3C1C1C3C21C,0.3412,75.14,-0.2107,0.0891,0.2999,0.152602,28.957,-310.568948,-310.561638,-310.560694,-310.599868,8
18896,CC12C3C1C1C3C21O,1.3518,67.73,-0.2133,0.0719,0.2852,0.12914,27.67,-346.490227,-346.483309,-346.482364,-346.520762,8
18897,CC12C3C1N1C3C21C,2.0154,71.04,-0.2046,0.074,0.2786,0.141135,27.971,-326.614951,-326.607787,-326.606842,-326.645781,8
18898,CC12C3C4C(N13)C24O,2.6739,63.72,-0.205,0.062,0.267,0.117635,26.679,-362.535145,-362.528368,-362.527424,-362.565602,8
18899,OC12C3C1C1C3C21O,0.1047,60.25,-0.2157,0.0632,0.2789,0.105752,26.301,-382.411172,-382.404694,-382.40375,-382.44125,8
18900,CC12C3C4C1CC2N34,1.9649,70.3,-0.2204,0.0845,0.3049,0.143697,25.149,-326.644007,-326.637952,-326.637007,-326.67368,8
18901,CC12C3C4C3C1CC24,0.2207,74.22,-0.232,0.0982,0.3302,0.155353,26.042,-310.601921,-310.595764,-310.594819,-310.631633,8
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18904,CC12C3CC1C1C3N21,1.7552,69.99,-0.225,0.0865,0.3116,0.143866,25.089,-326.650233,-326.64418,-326.643235,-326.679917,8
18905,CC12C3OC1C1C3N21,0.459,62.38,-0.244,0.0638,0.3078,0.11977,23.592,-362.569546,-362.563734,-362.56279,-362.599119,8
18906,OC12C3C4C1CC2N34,2.2949,62.9,-0.2135,0.0597,0.2732,0.119911,24.085,-362.566331,-362.560501,-362.559557,-362.595831,8
18907,OC12C3C4C3C1CC24,1.119,66.65,-0.2195,0.0681,0.2876,0.131625,24.972,-346.524952,-346.519041,-346.518097,-346.554455,8
18908,OC12C3C4C3C1OC24,0.4941,58.88,-0.2348,0.0656,0.3004,0.107817,23.294,-382.447202,-382.441638,-382.440693,-382.476461,8
18909,CC12C3C4CC1N2C34,1.7467,70.03,-0.2185,0.0847,0.3033,0.144058,25.337,-326.677823,-326.671707,-326.670763,-326.707573,8
18910,CC12C3C4CN1C2C34,1.4774,70.17,-0.2199,0.0819,0.3018,0.144009,25.349,-326.675889,-326.669783,-326.668839,-326.705637,8
18911,CC12C3CC4C(C13)N24,1.6429,70.21,-0.2192,0.0833,0.3025,0.144128,25.283,-326.677797,-326.671679,-326.670735,-326.707568,8
18912,CC12C3CC4C(C14)C23,0.1422,73.91,-0.2124,0.0968,0.3092,0.155766,26.19,-310.632434,-310.626216,-310.625272,-310.662237,8
18913,CC12C3CC4C1N4C23,1.8908,70.04,-0.2183,0.0819,0.3002,0.144168,25.232,-326.675056,-326.668942,-326.667998,-326.704836,8
18914,CC12C3CN4C(C13)C24,1.7095,70.05,-0.2193,0.0809,0.3002,0.144101,25.255,-326.67308,-326.666971,-326.666027,-326.70285,8
18915,CC12C3OC4C(C14)C23,1.405,65.92,-0.2258,0.0924,0.3182,0.131719,24.606,-346.548709,-346.542761,-346.541817,-346.578378,8
18916,OC12C3CC4C(C14)C23,1.3333,66.29,-0.2187,0.0798,0.2985,0.132111,25.036,-346.55247,-346.54659,-346.545645,-346.581928,8
18917,OC12C3CC4C1N4C23,2.8097,62.5,-0.2217,0.0723,0.2941,0.120519,24.045,-362.594252,-362.588499,-362.587555,-362.623652,8
18918,OC12C3CN4C(C13)C24,1.4287,62.45,-0.224,0.0714,0.2954,0.120442,24.097,-362.591865,-362.586108,-362.585163,-362.621263,8
18919,OC12C3OC4C(C14)C23,0.6382,58.35,-0.2231,0.0722,0.2954,0.108005,23.472,-382.467801,-382.462199,-382.461255,-382.497103,8
18920,O=C1C2CC3C2CC13,3.1384,67.61,-0.2301,-0.0032,0.2269,0.133233,23.549,-346.586766,-346.581112,-346.580167,-346.616282,8
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18922,O=C1C2CN3C2CC13,2.1479,63.86,-0.2226,-0.0157,0.207,0.121524,22.74,-362.618679,-362.613141,-362.612197,-362.648111,8
18923,O=C1C2NC3C2NC13,3.1577,60.26,-0.2172,-0.0202,0.197,0.110434,22.151,-378.65613,-378.650724,-378.64978,-378.685481,8
18924,O=C1C2NC3C2OC13,3.8331,56.26,-0.2266,-0.0279,0.1986,0.097328,21.663,-398.530597,-398.52525,-398.524306,-398.559915,8
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18927,CC1C2CC3C2OC13,1.6249,69.82,-0.2354,0.0793,0.3147,0.15615,25.785,-347.760952,-347.754752,-347.753808,-347.790921,8
18928,CC1C2NC3C2OC13,1.2001,66.42,-0.2278,0.0692,0.297,0.144624,25.115,-363.798613,-363.792539,-363.791594,-363.828467,8
18929,CC1C2OC3C2OC13,0.3421,62.47,-0.2414,0.063,0.3045,0.131824,24.394,-383.683838,-383.677863,-383.676919,-383.713641,8
18930,OC1C2CC3C2CC13,1.2971,70.51,-0.2556,0.0783,0.3339,0.156847,25.83,-347.766197,-347.760127,-347.759183,-347.795889,8
18931,OC1C2CC3C2OC13,0.7877,62.56,-0.2358,0.0635,0.2993,0.132813,24.428,-383.68629,-383.680438,-383.679494,-383.715876,8
18932,OC1C2CN3C2CC13,1.9346,66.71,-0.2236,0.0738,0.2974,0.145192,25.045,-363.800255,-363.794284,-363.79334,-363.829893,8
18933,OC1C2NC3C2NC13,2.2977,62.66,-0.2181,0.0629,0.281,0.134799,23.651,-379.849473,-379.843962,-379.843017,-379.878763,8
18934,OC1C2NC3C2OC13,2.8702,58.73,-0.2305,0.0537,0.2842,0.121834,23.092,-399.727464,-399.722015,-399.721071,-399.75674,8
18935,OC1C2OC3C2OC13,1.4654,54.89,-0.239,0.043,0.282,0.108934,22.526,-419.609711,-419.604305,-419.603361,-419.638986,8
18936,C1C2CC3CC2CC13,0.0,76.22,-0.2775,0.0974,0.3749,0.18357,24.332,-311.870807,-311.865537,-311.864593,-311.899707,8
18937,C1C2CC3OC2CC13,1.4645,69.05,-0.2405,0.0972,0.3377,0.159322,23.043,-347.79971,-347.79462,-347.793676,-347.828508,8
18938,C1C2CC3OC2OC13,2.1922,61.62,-0.2545,0.0935,0.348,0.135116,21.633,-383.72931,-383.72442,-383.723476,-383.758011,8
18939,C1C2OC3CC2OC13,0.0,62.05,-0.2358,0.0993,0.3351,0.134902,21.756,-383.726907,-383.721994,-383.72105,-383.755611,8
18940,C#CC1C2C3CC2C13,0.7361,75.26,-0.2523,0.0486,0.3009,0.130744,25.923,-309.355596,-309.349165,-309.348221,-309.385952,8
18941,C#CC1C2C3CC2N13,1.815,72.01,-0.2342,0.0292,0.2635,0.118829,25.248,-325.38619,-325.379844,-325.3789,-325.416464,8
18942,C#CC1C2C3CN2C13,1.4291,71.43,-0.2388,0.0407,0.2796,0.119005,25.139,-325.385638,-325.37931,-325.378365,-325.415936,8
18943,C#CC1C2C3OC2C13,1.3552,66.93,-0.2371,0.0411,0.2783,0.106302,24.74,-345.266535,-345.260286,-345.259342,-345.296818,8
18944,N#CC1C2C3CC2C13,4.2069,69.73,-0.3038,0.0278,0.3316,0.120594,23.775,-325.464163,-325.458109,-325.457165,-325.494337,8
18945,N#CC1C2C3CC2N13,4.5553,66.44,-0.2577,0.0068,0.2645,0.108564,23.171,-341.492528,-341.486544,-341.4856,-341.522623,8
18946,N#CC1C2C3CN2C13,3.0353,66.03,-0.256,0.0191,0.2751,0.10878,23.034,-341.49266,-341.486696,-341.485751,-341.522781,8
18947,N#CC1C2C3OC2C13,3.0874,61.7,-0.2567,0.0196,0.2763,0.09607,22.616,-361.373817,-361.367942,-361.366998,-361.40391,8
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18960,CCN1C2C3NC2C13,1.3918,72.16,-0.2142,0.0688,0.2831,0.154414,27.256,-343.858819,-343.851859,-343.850915,-343.890003,8
18961,CCN1C2C3OC2C13,1.5229,67.97,-0.2235,0.062,0.2855,0.141268,26.824,-363.735719,-363.72881,-363.727866,-363.766881,8
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18963,COC1C2C3CN2C13,1.4047,69.02,-0.2334,0.0713,0.3047,0.14243,26.104,-363.743162,-363.736274,-363.73533,-363.774422,8
18964,COC1C2C3OC2C13,2.2963,64.41,-0.2314,0.0789,0.3102,0.129804,25.657,-383.625297,-383.618523,-383.617579,-383.656461,8
18965,OCC1C2C3CC2C13,1.3111,72.32,-0.2612,0.0766,0.3378,0.154571,27.246,-347.716972,-347.709981,-347.709037,-347.748285,8
18966,OCC1C2C3CC2N13,2.7092,68.41,-0.2393,0.0751,0.3144,0.143325,26.193,-363.752432,-363.745757,-363.744812,-363.783367,8
18967,OCC1C2C3CN2C13,2.822,68.65,-0.2294,0.0694,0.2988,0.142896,26.463,-363.747669,-363.740786,-363.739842,-363.778899,8
18968,OCC1C2C3OC2C13,2.5312,64.07,-0.2312,0.0689,0.3001,0.130197,26.061,-383.628872,-383.622076,-383.621132,-383.660053,8
18969,C1C2C3CC=CC2C13,0.2318,76.4,-0.229,0.0198,0.2488,0.157502,24.692,-310.634851,-310.62912,-310.628176,-310.664237,8
18970,C1C2C3OC=NC2C13,1.8857,63.79,-0.2491,0.0126,0.2618,0.122673,21.891,-362.627565,-362.622328,-362.621384,-362.656603,8
18971,C1C=CC2C3OC2C13,2.0569,68.44,-0.2324,0.0075,0.2399,0.132936,23.652,-346.546134,-346.540524,-346.53958,-346.57549,8
18972,N1C2C3OC=NC2C13,2.1816,60.28,-0.2468,0.0052,0.252,0.111161,21.167,-378.659553,-378.654419,-378.653474,-378.688557,8
18973,O1C2C3OC=NC2C13,1.1942,56.16,-0.2421,-0.0021,0.24,0.098013,20.797,-398.534746,-398.529635,-398.52869,-398.56376,8
18974,C1C2C3CCCC2C13,0.2265,78.17,-0.2795,0.0906,0.3701,0.181448,26.115,-311.840567,-311.834465,-311.833521,-311.87036,8
18975,C1C2C3CCOC2C13,1.33,70.91,-0.2368,0.0957,0.3325,0.157477,24.64,-347.761861,-347.756027,-347.755083,-347.791441,8
18976,C1C2C3COCC2C13,1.2545,71.3,-0.2431,0.0978,0.3409,0.157336,24.519,-347.757669,-347.751774,-347.750829,-347.78738,8
18977,C1C2C3COCC2N13,2.3585,67.95,-0.2294,0.0831,0.3125,0.145409,23.895,-363.782397,-363.776451,-363.775507,-363.81236,8
18978,C1C2C3OCCN2C13,0.3428,67.76,-0.213,0.0916,0.3046,0.145201,24.162,-363.787662,-363.78189,-363.780946,-363.817182,8
18979,C1C2C3OCOC2C13,1.5018,63.25,-0.2484,0.1025,0.3508,0.133694,23.021,-383.687635,-383.682124,-383.68118,-383.716944,8
18980,C1CC2C3OC2C3C1,2.2176,70.27,-0.2286,0.0721,0.3007,0.156909,25.098,-347.752117,-347.746121,-347.745177,-347.7819,8
18981,C1CC2C3OC2C3O1,2.1442,63.18,-0.2355,0.0687,0.3042,0.132896,23.579,-383.671733,-383.66601,-383.665066,-383.701303,8
18982,C1OC2C3NC2C3O1,1.2814,59.71,-0.2444,0.0753,0.3197,0.122161,22.315,-399.719784,-399.714365,-399.713421,-399.74907,8
18983,C1OC2C3OC2C3O1,0.9945,55.73,-0.246,0.0606,0.3067,0.109028,21.938,-419.595377,-419.589981,-419.589037,-419.624672,8
18984,C1OCC2C3OC2C13,1.0965,63.49,-0.2373,0.0724,0.3097,0.132812,23.495,-383.667676,-383.661902,-383.660958,-383.697353,8
18985,C1CC2C1C1CCC21,0.1249,76.65,-0.2446,0.0765,0.3211,0.179837,27.119,-311.819102,-311.812577,-311.811633,-311.849797,8
18986,C1CC2C1C1COC21,1.6764,69.55,-0.2399,0.0665,0.3064,0.156185,25.304,-347.74423,-347.737987,-347.737043,-347.774709,8
18987,C1CN2C1C1OCC21,0.349,66.37,-0.2107,0.0546,0.2654,0.144606,24.343,-363.779641,-363.773568,-363.772624,-363.809936,8
18988,C1OC2C1C1COC21,3.154,62.65,-0.2364,0.0451,0.2814,0.132203,23.552,-383.661123,-383.655083,-383.654139,-383.691825,8
18989,C1OC2C1C1OCC21,1.9906,62.51,-0.2438,0.0597,0.3034,0.132629,23.458,-383.668099,-383.662253,-383.661309,-383.697955,8
18990,C1CC2C3CC(C3)C12,0.1172,77.17,-0.2735,0.0896,0.3631,0.181437,25.961,-311.846278,-311.840344,-311.8394,-311.875861,8
18991,C1CC2C3CC(O3)C12,1.6418,69.94,-0.2435,0.0884,0.3319,0.157034,24.74,-347.770318,-347.76446,-347.763516,-347.799973,8
18992,C1OC2C3CC(C3)C12,1.7917,69.88,-0.2431,0.0872,0.3303,0.15776,24.188,-347.770054,-347.764404,-347.76346,-347.799459,8
18993,C1OC2C3CC(O3)C12,2.7874,62.69,-0.2404,0.0794,0.3199,0.133328,22.924,-383.68949,-383.683971,-383.683027,-383.718858,8
18994,C1OC2C3CN(C3)C12,1.2155,66.18,-0.2308,0.0779,0.3087,0.14614,23.332,-363.796134,-363.790651,-363.789707,-363.825393,8
18995,N=C1OC2C3CC2C13,2.9511,66.31,-0.2551,0.0201,0.2752,0.121889,22.705,-362.630724,-362.62523,-362.624286,-362.660129,8
18996,N=C1OC2C3NC2C13,1.4528,62.44,-0.2472,0.0095,0.2567,0.110277,22.093,-378.660274,-378.654869,-378.653925,-378.689645,8
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19022,OC1C2C1C1CCC21,1.6158,70.3,-0.2355,0.072,0.3075,0.154664,27.963,-347.736478,-347.729545,-347.7286,-347.767197,8
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19026,O=C1C=C2CN3C2C13,3.165,66.55,-0.2394,-0.084,0.1555,0.096175,22.491,-361.357259,-361.351633,-361.350688,-361.386794,8
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19028,N=C1OC2CC3C2C13,3.3182,65.41,-0.2496,0.0255,0.2751,0.121895,23.113,-362.649788,-362.644176,-362.643232,-362.679319,8
19029,N=C1OC2CC3C2N13,4.145,61.58,-0.261,0.0226,0.2836,0.109842,22.201,-378.687037,-378.681561,-378.680617,-378.716496,8
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19069,C1C2CC3CC(O3)C12,1.5628,69.23,-0.2369,0.0809,0.3178,0.157517,25.206,-347.778005,-347.772105,-347.771161,-347.807565,8
19070,C1C2CC3NC3C1O2,1.4272,65.96,-0.2354,0.07,0.3054,0.146148,24.316,-363.82248,-363.816749,-363.815805,-363.851914,8
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19077,CC1C2C1N1C(C)C21,1.6141,74.87,-0.2109,0.0639,0.2748,0.165221,30.092,-327.830518,-327.822783,-327.821839,-327.862162,8
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19079,CN1C2C1C1C2N1C,2.094,73.75,-0.1888,0.066,0.2548,0.152454,29.379,-343.857239,-343.84982,-343.848876,-343.888258,8
19080,CN1C2C3C(O)C3C12,1.7993,68.38,-0.213,0.0569,0.2699,0.140955,29.051,-363.741205,-363.733575,-363.732631,-363.773139,8
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19085,C1C2CC3OC3CC12,1.9432,69.38,-0.249,0.0764,0.3254,0.156329,26.393,-347.780506,-347.774028,-347.773084,-347.811059,8
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19087,C1C2OC2CC2OC12,3.2922,63.09,-0.2456,0.0875,0.3332,0.13231,24.648,-383.714786,-383.708589,-383.707645,-383.744895,8
19088,C1C2OC3CC3OC12,1.4087,63.8,-0.2393,0.0789,0.3182,0.131538,25.017,-383.688388,-383.682283,-383.681339,-383.718301,8
19089,C1C2CC1C1CC2C1,0.0,76.84,-0.2701,0.09,0.36,0.182869,25.076,-311.814419,-311.808919,-311.807975,-311.843531,8
19090,C1C2CC1C1CC2O1,1.5201,69.39,-0.2365,0.0746,0.311,0.158323,23.834,-347.743999,-347.738678,-347.737734,-347.772988,8
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19092,C1C2C3C4C(CN24)N13,0.1176,66.32,-0.1975,0.062,0.2596,0.134248,21.572,-342.665417,-342.660515,-342.659571,-342.693994,8
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19095,C1C2C3CN4C1C2C34,1.6181,69.65,-0.2046,0.0786,0.2832,0.146011,22.449,-326.633713,-326.62869,-326.627745,-326.662366,8
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19104,CC1C2C3C4C1C2N34,2.0135,69.07,-0.2266,0.0782,0.3049,0.144227,24.536,-326.642375,-326.636435,-326.635491,-326.672076,8
19105,CC1C2C3C4C2C1N34,1.8137,69.73,-0.2249,0.0767,0.3017,0.144132,24.611,-326.637426,-326.631509,-326.630565,-326.667033,8
19106,CC1C2C3C4C3C2C14,0.0289,73.48,-0.2358,0.0945,0.3303,0.155566,25.601,-310.597323,-310.591243,-310.590299,-310.627082,8
19107,CC1C2C3C4C3N1C24,1.5283,69.66,-0.2156,0.0852,0.3008,0.143978,24.712,-326.632075,-326.626151,-326.625207,-326.661684,8
19108,CC1C2C3C4C3N2C14,1.8084,69.57,-0.2199,0.078,0.2979,0.144112,24.63,-326.636426,-326.630457,-326.629512,-326.66615,8
19109,CN1C2C3C4C1C2N34,1.6878,65.93,-0.2212,0.068,0.2891,0.13245,23.649,-342.67803,-342.672258,-342.671314,-342.707562,8
19110,CN1C2C3C4C3C1C24,0.8558,70.13,-0.2171,0.0886,0.3057,0.14391,24.685,-326.634472,-326.62857,-326.627626,-326.664052,8
19111,OC1C2C3C4C1C2N34,0.4408,61.47,-0.2359,0.0631,0.299,0.121145,23.04,-362.568277,-362.562735,-362.56179,-362.597633,8
19112,OC1C2C3C4C2C1N34,0.7339,62.42,-0.2295,0.0622,0.2918,0.120639,23.331,-362.559474,-362.553847,-362.552903,-362.58884,8
19113,OC1C2C3C4C3C2C14,1.6766,65.69,-0.2345,0.0796,0.3141,0.132528,24.116,-346.524532,-346.518852,-346.517908,-346.553932,8
19114,OC1C2C3C4C3N2C14,1.5023,62.52,-0.2238,0.0579,0.2817,0.120687,23.351,-362.559417,-362.553708,-362.552764,-362.588926,8
19115,C12C3C4C1C1C2C3C41,0.0,68.99,-0.2559,0.0755,0.3314,0.133414,20.899,-309.348006,-309.343466,-309.342522,-309.376203,8
19116,C12C3C4C1C1C2C3N41,1.8198,64.99,-0.2075,0.0492,0.2566,0.122191,19.808,-325.38813,-325.383723,-325.382778,-325.416265,8
19117,C12C3C4C5C(C1N35)N24,0.0,61.41,-0.1994,0.0241,0.2235,0.110756,18.796,-341.426123,-341.421836,-341.420892,-341.4542,8
19118,C#CC1(CC1)C2CC2,0.6663,78.02,-0.235,0.052,0.287,0.152667,31.252,-310.608045,-310.599971,-310.599026,-310.64032,8
19119,C#CC1(CC1)C1OC1,1.976,70.94,-0.2461,0.047,0.2931,0.128748,29.445,-346.529656,-346.521831,-346.520887,-346.56182,8
19120,C#CC1(CC1)N2CC2,0.5591,75.36,-0.2405,0.0413,0.2818,0.140835,30.254,-326.64286,-326.634998,-326.634054,-326.674831,8
19121,C#CC1(CN1)C1CC1,1.0401,74.66,-0.2381,0.0371,0.2752,0.141684,30.146,-326.65004,-326.64217,-326.641226,-326.682155,8
19122,C#CC1(CN1)C1CN1,2.3975,71.14,-0.2405,0.0232,0.2637,0.130432,29.191,-342.689208,-342.68146,-342.680516,-342.721288,8
19123,C#CC1(CN1)C1CO1,2.612,67.52,-0.244,0.0281,0.272,0.117594,28.435,-362.569656,-362.561992,-362.561048,-362.601751,8
19124,C#CC1(CO1)C1CC1,1.6254,70.68,-0.2599,0.0253,0.2851,0.128728,29.405,-346.529839,-346.522062,-346.521118,-346.561918,8
19125,C#CC1(CO1)C1CN1,2.0887,67.03,-0.2486,0.0155,0.2641,0.117689,28.326,-362.568624,-362.561017,-362.560073,-362.600631,8
19126,C#CC1(CO1)C1CO1,2.7685,63.48,-0.2653,0.0161,0.2815,0.10469,27.678,-382.448813,-382.441248,-382.440303,-382.480883,8
19127,C1CC1C2(CC2)C#N,3.9977,72.7,-0.267,0.0329,0.2999,0.142454,29.074,-326.716417,-326.708671,-326.707727,-326.748681,8
19128,N#CC1(CC1)C1NC1,3.7874,69.16,-0.2666,0.0326,0.2992,0.131562,27.96,-342.758653,-342.751132,-342.750188,-342.790686,8
19129,N#CC1(CC1)C1OC1,4.4555,65.7,-0.2801,0.0268,0.3068,0.11854,27.277,-362.637033,-362.629556,-362.628612,-362.669095,8
19130,C1CC1(C#N)N2CC2,2.8454,70.1,-0.2593,0.0224,0.2817,0.130576,28.144,-342.750418,-342.742872,-342.741928,-342.78234,8
19131,N#CC1(CN1)C1CC1,2.9201,69.39,-0.2686,0.0157,0.2842,0.131422,28.011,-342.756659,-342.74915,-342.748206,-342.788616,8
19132,N#CC1(CN1)C1CN1,2.1712,66.07,-0.2571,0.0013,0.2585,0.120028,27.139,-358.79422,-358.786797,-358.785853,-358.826218,8
19133,N#CC1(CN1)C1CO1,1.5424,62.33,-0.2735,0.0062,0.2798,0.107277,26.336,-378.674828,-378.667518,-378.666574,-378.706788,8
19134,N#CC1(CO1)C1CC1,3.9039,65.52,-0.2953,0.0031,0.2984,0.118427,27.334,-362.634998,-362.627577,-362.626632,-362.666891,8
19135,N#CC1(CO1)C1CN1,4.2262,61.9,-0.2657,-0.0076,0.2581,0.107311,26.297,-378.672238,-378.664973,-378.664029,-378.70407,8
19136,N#CC1(CO1)C1CO1,2.8863,58.36,-0.2921,-0.0065,0.2856,0.094305,25.66,-398.552453,-398.545225,-398.54428,-398.584383,8
19137,C1CC1C2(CC2)C=O,2.7752,72.63,-0.2488,-0.0233,0.2256,0.152988,29.881,-347.787226,-347.779269,-347.778325,-347.819699,8
19138,O=CC1(CC1)C1NC1,3.9681,69.17,-0.2407,-0.0185,0.2221,0.141787,28.927,-363.829529,-363.821675,-363.82073,-363.862031,8
19139,O=CC1(CC1)C1OC1,2.9147,65.45,-0.2505,-0.0273,0.2232,0.129032,28.117,-383.711305,-383.703575,-383.702631,-383.743673,8
19140,C1CC1(C=O)N2CC2,2.2588,69.79,-0.2292,-0.0278,0.2014,0.140986,29.021,-363.819809,-363.812042,-363.811098,-363.851952,8
19141,O=CC1(CN1)C1CC1,2.0791,68.81,-0.2554,-0.0349,0.2204,0.1421,28.662,-363.833616,-363.825871,-363.824927,-363.865922,8
19142,O=CC1(CN1)C1CN1,0.8576,66.03,-0.2497,-0.046,0.2037,0.130827,27.758,-379.867856,-379.860303,-379.859359,-379.899945,8
19143,O=CC1(CN1)C1CO1,2.9424,61.8,-0.2616,-0.0419,0.2196,0.118036,26.939,-399.752589,-399.745053,-399.744109,-399.784912,8
19144,O=CC1(CO1)C1CC1,2.1736,65.21,-0.2561,-0.036,0.2201,0.128914,28.17,-383.711778,-383.704072,-383.703128,-383.744155,8
19145,O=CC1(CO1)C1CN1,3.4697,61.6,-0.2531,-0.0442,0.2089,0.117792,27.144,-399.749622,-399.742071,-399.741127,-399.781922,8
19146,O=CC1(CO1)C1CO1,3.7986,58.17,-0.2629,-0.0437,0.2192,0.104818,26.448,-419.628801,-419.621307,-419.620363,-419.661092,8
19147,CCC1(CC1)C2CC2,0.1441,81.85,-0.2425,0.0906,0.3331,0.200265,33.697,-313.044068,-313.035321,-313.034377,-313.077554,8
19148,CCC1(CC1)C1OC1,1.6268,74.54,-0.2589,0.0864,0.3453,0.176234,31.949,-348.968779,-348.960211,-348.959267,-349.002346,8
19149,CCC1(CC1)N2CC2,0.9144,78.47,-0.2182,0.0887,0.3069,0.188123,32.857,-329.079731,-329.071159,-329.070215,-329.112824,8
19150,CCC1(CN1)C1CN1,2.9037,74.68,-0.2361,0.0683,0.3044,0.178078,31.681,-345.127113,-345.118794,-345.11785,-345.159844,8
19151,CCC1(CN1)C1CO1,2.4124,71.07,-0.2409,0.0701,0.311,0.165041,30.979,-365.012621,-365.004224,-365.00328,-365.045879,8
19152,CCC1(CO1)C1CC1,1.6662,74.32,-0.2618,0.0913,0.3531,0.176332,31.949,-348.976894,-348.968436,-348.967491,-349.009796,8
19153,CCC1(CO1)C1CN1,2.1195,70.58,-0.2431,0.0855,0.3286,0.16524,30.94,-365.016615,-365.008283,-365.007338,-365.049508,8
19154,CCC1(CO1)C1CO1,2.5469,67.32,-0.2571,0.0846,0.3416,0.152258,30.243,-384.896532,-384.888268,-384.887323,-384.929465,8
19155,COC1(CC1)C2CC2,1.0842,75.37,-0.225,0.0852,0.3102,0.175928,32.255,-348.959617,-348.951081,-348.950137,-348.992788,8
19156,COC1(CC1)C1NC1,1.6987,71.17,-0.2432,0.0768,0.3199,0.164954,31.199,-365.005503,-364.997155,-364.996211,-365.038186,8
19157,COC1(CC1)C1CO1,1.5545,67.7,-0.236,0.081,0.3171,0.151951,30.487,-384.882035,-384.873708,-384.872764,-384.915249,8
19158,C1CC1C2(CC2)CO,1.4159,75.11,-0.2404,0.0735,0.3139,0.17668,32.497,-348.967213,-348.958556,-348.957612,-349.001292,8
19159,OCC1(CC1)C1NC1,1.9791,71.36,-0.2411,0.0701,0.3112,0.165816,31.415,-365.010171,-365.001802,-365.000858,-365.043204,8
19160,OCC1(CC1)C1OC1,0.7657,67.65,-0.2628,0.0674,0.3302,0.153067,30.602,-384.892884,-384.884639,-384.883695,-384.925739,8
19161,C1CC1(CO)N2CC2,1.0947,71.21,-0.2232,0.0685,0.2917,0.164714,31.624,-365.003407,-364.99508,-364.994136,-365.036047,8
19162,OCC1(CN1)C1CC1,2.6119,71.09,-0.2348,0.0643,0.2991,0.165763,31.359,-365.016348,-365.007983,-365.007039,-365.049115,8
19163,OCC1(CN1)C1CN1,3.6591,67.39,-0.2339,0.057,0.2908,0.154363,30.431,-381.052592,-381.044307,-381.043363,-381.085749,8
19164,OCC1(CN1)C1CO1,3.1854,63.86,-0.2446,0.0511,0.2957,0.141966,29.505,-400.936637,-400.9286,-400.927656,-400.969304,8
19165,OCC1(CO1)C1CC1,1.7916,66.98,-0.2602,0.0815,0.3417,0.153416,30.174,-384.901734,-384.89376,-384.892816,-384.934101,8
19166,OCC1(CO1)C1CN1,1.6043,63.32,-0.2501,0.0699,0.32,0.142326,29.185,-400.94072,-400.932891,-400.931946,-400.972973,8
19167,OCC1(CO1)C1CO1,2.4751,60.06,-0.2636,0.0718,0.3354,0.129322,28.519,-420.820616,-420.812826,-420.811882,-420.852995,8
19168,CC1C2C(C)C1C2=O,3.232,72.66,-0.2344,0.015,0.2494,0.153196,29.855,-347.763512,-347.755427,-347.754483,-347.796218,8
19169,CC1C2C(O)C1C2=O,2.8116,65.45,-0.2374,0.0036,0.241,0.12982,28.525,-383.694039,-383.686574,-383.68563,-383.72537,8
19170,CC1C2N(C)C1C2=O,2.1332,70.15,-0.2442,0.0041,0.2483,0.141213,29.002,-363.804544,-363.796901,-363.795957,-363.836079,8
19171,CN1C2C(O)C1C2=O,1.8271,62.4,-0.246,-0.0116,0.2343,0.118135,27.23,-399.731098,-399.724006,-399.723061,-399.76214,8
19172,OC1C2C(O)C1C2=O,3.2245,57.6,-0.2392,-0.0102,0.2291,0.107069,26.424,-419.625212,-419.618508,-419.617564,-419.655758,8
19173,CC1C2C(C)C1C2C,0.0337,83.3,-0.2802,0.1006,0.3808,0.200107,33.389,-313.015813,-313.006978,-313.006033,-313.049201,8
19174,CC1C2C(C)C1C2O,1.629,75.42,-0.2477,0.0745,0.3222,0.176449,32.256,-348.943504,-348.934929,-348.933985,-348.976526,8
19175,CC1C2C(O)C1C2O,1.4236,68.2,-0.247,0.0697,0.3167,0.153238,30.876,-384.874804,-384.866875,-384.865931,-384.906399,8
19176,CC1C2C(O)C1N2C,0.8882,72.75,-0.2144,0.0702,0.2846,0.164604,31.529,-364.971444,-364.963134,-364.96219,-365.003841,8
19177,CN1C2C(O)C1C2O,2.4807,65.34,-0.2166,0.066,0.2826,0.141452,29.535,-400.905574,-400.897999,-400.897055,-400.936911,8
19178,OC1C2C(O)C1C2O,2.982,60.48,-0.2401,0.064,0.3041,0.130822,28.584,-420.810333,-420.803222,-420.802278,-420.841065,8
19179,CC1C2C=CC1C2=O,2.534,69.53,-0.2449,0.0033,0.2481,0.131069,26.581,-346.593786,-346.587064,-346.58612,-346.624324,8
19180,CN1C2C=CC1C2=O,1.5782,66.72,-0.2384,-0.0001,0.2383,0.118855,26.067,-362.623257,-362.616507,-362.615563,-362.653952,8
19181,OC1C2C=CC1C2=O,2.1876,62.22,-0.2509,-0.0104,0.2405,0.107838,24.973,-382.520986,-382.514719,-382.513775,-382.551124,8
19182,CC1C2C=CC1C2C,0.2884,79.32,-0.2211,0.0178,0.2389,0.17804,30.218,-311.839964,-311.832532,-311.831588,-311.870946,8
19183,CC1C2C=CC1C2O,1.2783,72.16,-0.2247,0.0158,0.2405,0.154543,28.937,-347.768905,-347.761767,-347.760822,-347.799606,8
19184,CC1C2C=CC1N2C,0.8547,75.84,-0.2097,0.0044,0.2141,0.16619,29.308,-327.873376,-327.86613,-327.865186,-327.904136,8
19185,CN1C2C=CC1C2O,2.093,69.17,-0.1942,0.0144,0.2086,0.142006,28.569,-363.788043,-363.780852,-363.779908,-363.818842,8
19186,OC1C2C=CC1C2O,2.5552,64.72,-0.2369,0.0035,0.2404,0.131532,27.219,-383.699388,-383.692737,-383.691793,-383.729671,8
19187,CC1C2CCC1C2=O,3.0395,71.04,-0.2294,-0.0018,0.2276,0.155665,27.679,-347.813689,-347.80668,-347.805736,-347.84457,8
19188,CC1C2COC1C2=O,2.8116,64.3,-0.2265,-0.0199,0.2067,0.131158,26.346,-383.725057,-383.718211,-383.717267,-383.755891,8
19189,CN1C2CCC1C2=O,2.1493,68.69,-0.2362,0.0013,0.2375,0.143501,27.101,-363.846484,-363.839529,-363.838585,-363.877311,8
19190,OC1C2CCC1C2=O,2.7374,63.41,-0.2337,-0.0176,0.2162,0.131977,26.573,-383.737939,-383.731152,-383.730208,-383.768632,8
19191,OC1C2COC1C2=O,1.572,56.67,-0.2349,-0.0378,0.197,0.107951,24.75,-419.649944,-419.6436,-419.642656,-419.680267,8
19192,CC1C2CCC1C2C,0.123,81.41,-0.279,0.0931,0.372,0.202579,31.266,-313.068756,-313.061051,-313.060107,-313.100048,8
19193,CC1C2CCC1C2O,1.5891,73.71,-0.2424,0.0722,0.3145,0.178785,30.256,-348.992775,-348.98521,-348.984266,-349.024035,8
19194,CC1C2COC1C2C,1.6676,74.29,-0.2323,0.0969,0.3292,0.178324,29.86,-348.986509,-348.978962,-348.978018,-349.017812,8
19195,CC1C2COC1C2O,0.8106,66.87,-0.2299,0.068,0.2979,0.154843,28.575,-384.911103,-384.903884,-384.90294,-384.942059,8
19196,CN1C2CCC1C2O,1.6986,71.34,-0.1953,0.0739,0.2692,0.166714,29.534,-365.018993,-365.011595,-365.010651,-365.049977,8
19197,OC1C2CCC1C2O,2.0737,66.7,-0.2464,0.0731,0.3195,0.155508,28.859,-384.922613,-384.915418,-384.914474,-384.953435,8
19198,OC1C2COC1C2O,1.8534,59.23,-0.24,0.0555,0.2955,0.131778,26.934,-420.839468,-420.832757,-420.831813,-420.869905,8
19199,C1CC2C=CC1C=C2,0.3475,74.37,-0.2264,0.0126,0.239,0.158102,25.5,-310.68355,-310.677678,-310.676734,-310.712937,8
19200,C1OC2C=CC1C=C2,1.3296,67.46,-0.2278,-0.0058,0.222,0.133565,24.216,-346.597731,-346.592062,-346.591117,-346.626962,8
19201,C1CC2CCC1C=C2,0.1606,77.15,-0.236,0.0289,0.265,0.182253,26.783,-311.897592,-311.891276,-311.890332,-311.927571,8
19202,C1CC2OCC1C=C2,1.5082,70.4,-0.2335,0.0153,0.2488,0.157889,25.404,-347.816037,-347.809937,-347.808993,-347.845849,8
19203,C1OC2COC1C=C2,1.1684,63.68,-0.2445,-0.0001,0.2444,0.133537,23.999,-383.731391,-383.725537,-383.724593,-383.760985,8
19204,C1OC2OCC1C=C2,2.2208,63.31,-0.2389,0.0054,0.2443,0.133825,23.822,-383.739249,-383.73344,-383.732496,-383.768844,8
19205,C1CC2CCC1CC2,0.0001,79.14,-0.2763,0.0677,0.344,0.205965,28.266,-313.107632,-313.100788,-313.099844,-313.138587,8
19206,C1CC2CCC1CO2,1.5102,72.47,-0.2321,0.0703,0.3024,0.18174,26.862,-349.028629,-349.02199,-349.021046,-349.059507,8
19207,C1CC2COC1CO2,1.1405,65.84,-0.2402,0.0766,0.3168,0.15765,25.368,-384.947598,-384.941271,-384.940327,-384.977961,8
19208,C1CC2OCC1CO2,2.2488,65.52,-0.2462,0.0731,0.3193,0.157832,25.202,-384.954945,-384.948587,-384.947643,-384.985722,8
19209,C1NC2COC1OC2,1.8754,62.2,-0.2216,0.0674,0.289,0.146539,24.565,-400.991599,-400.985423,-400.984479,-401.021921,8
19210,C1OC2COC1CO2,1.0308,58.93,-0.2548,0.0819,0.3367,0.133721,23.699,-420.871693,-420.865663,-420.864719,-420.90183,8
19211,C1CC23C1(CC2)CC3,0.0002,77.18,-0.2136,0.0795,0.293,0.178374,28.508,-311.80701,-311.800051,-311.799107,-311.838003,8
19212,C1CC23CCC12CO3,1.7222,69.87,-0.2286,0.0583,0.2869,0.154629,26.91,-347.727678,-347.721022,-347.720077,-347.758202,8
19213,C1CC23COC12CO3,1.352,62.73,-0.2427,0.0349,0.2776,0.131019,25.185,-383.643026,-383.636739,-383.635794,-383.6731,8
19214,N=C1C(C#N)C2CN12,2.5563,63.61,-0.2697,-0.0214,0.2483,0.096492,24.536,-357.605813,-357.59917,-357.598226,-357.636864,8
19215,O=C1C(C#C)C2CN12,3.5336,63.84,-0.2495,-0.0208,0.2286,0.094523,25.785,-361.400755,-361.39384,-361.392896,-361.431969,8
19216,O=C1C(C#N)C2CN12,3.86,58.94,-0.2767,-0.0414,0.2354,0.084192,23.725,-377.505235,-377.498687,-377.497743,-377.53626,8
19217,O=C1C2CC2C1C#C,3.1826,68.36,-0.2381,-0.0173,0.2208,0.106103,26.736,-345.356661,-345.349608,-345.348664,-345.387967,8
19218,O=C1C2CC2C1C#N,5.0522,63.22,-0.2667,-0.0369,0.2298,0.095857,24.617,-361.462993,-361.45632,-361.455375,-361.494103,8
19219,O=C1C2CN2C1C#C,2.0688,65.25,-0.245,-0.0321,0.2129,0.094352,25.801,-361.390749,-361.383874,-361.382929,-361.421833,8
19220,O=C1C2CN2C1C#N,3.5716,60.09,-0.2727,-0.0531,0.2197,0.083977,23.766,-377.494337,-377.487818,-377.486874,-377.525243,8
19221,O=C1C2NC2C1C#C,3.8176,65.14,-0.2366,-0.0275,0.2092,0.094296,26.11,-361.386944,-361.379966,-361.379022,-361.418234,8
19222,O=C1C2NC2C1C#N,6.2164,59.98,-0.2648,-0.0469,0.2179,0.084044,24.0,-377.493135,-377.486539,-377.485594,-377.524216,8
19223,O=C1C2OC2C1C#C,2.7598,61.25,-0.2444,-0.0404,0.204,0.081535,25.302,-381.267491,-381.260608,-381.259664,-381.29877,8
19224,N=C1C2CC2N1C=O,4.6994,65.15,-0.2555,-0.0212,0.2342,0.107783,25.15,-378.710436,-378.703616,-378.702672,-378.741698,8
19225,N=CN1C2CC2C1=O,5.4011,65.73,-0.244,-0.0184,0.2255,0.107646,25.332,-378.707803,-378.700873,-378.699929,-378.739276,8
19226,O=CC1C2CN2C1=O,2.2015,59.02,-0.2571,-0.0457,0.2115,0.094578,24.571,-398.579126,-398.572263,-398.571319,-398.610624,8
19227,O=CN1C2CC2C1=O,5.9564,60.81,-0.2598,-0.0345,0.2253,0.095258,24.373,-398.607084,-398.600326,-398.599381,-398.638409,8
19228,CC1C(C#N)C2CN12,2.4673,67.84,-0.2547,0.0182,0.2729,0.131243,27.466,-342.753627,-342.74628,-342.745335,-342.785168,8
19229,CC1C2CC2C1C#C,0.8255,76.73,-0.2524,0.0488,0.3012,0.153094,30.469,-310.608085,-310.600225,-310.599281,-310.639904,8
19230,CC1C2CC2C1C#N,4.2009,71.41,-0.2792,0.0285,0.3078,0.142923,28.322,-326.71705,-326.709565,-326.708621,-326.748696,8
19231,CC1C2CN2C1C#C,1.7393,73.22,-0.2339,0.0293,0.2632,0.141498,29.536,-326.644736,-326.637019,-326.636075,-326.676426,8
19232,CC1C2CN2C1C#N,3.912,67.9,-0.256,0.0077,0.2637,0.131158,27.496,-342.751413,-342.744038,-342.743094,-342.782957,8
19233,CC1C2NC2C1C#C,2.0775,73.78,-0.2307,0.0498,0.2806,0.141607,29.691,-326.645651,-326.637931,-326.636987,-326.677372,8
19234,CC1C2NC2C1C#N,5.3941,68.46,-0.2487,0.0291,0.2779,0.131414,27.553,-342.754519,-342.747177,-342.746233,-342.786057,8
19235,CC1C2OC2C1C#C,1.9564,69.89,-0.2494,0.0421,0.2915,0.128791,28.911,-346.529918,-346.52229,-346.521346,-346.561635,8
19236,CC1C2OC2C1C#N,4.9832,64.64,-0.2762,0.0205,0.2967,0.118586,26.776,-362.637604,-362.630352,-362.629407,-362.669138,8
19237,CN1C2CC2C1C#N,3.4758,68.42,-0.2297,0.012,0.2417,0.13085,27.569,-342.744996,-342.737615,-342.736671,-342.776511,8
19238,NC1C2CN2C1C#N,2.8492,64.67,-0.2469,0.0046,0.2515,0.120505,27.005,-358.797952,-358.790767,-358.789823,-358.829284,8
19239,NC1C2NC2C1C#N,4.653,65.18,-0.2419,0.0261,0.268,0.120904,26.915,-358.802771,-358.795676,-358.794732,-358.834054,8
19240,NC1C2OC2C1C#N,4.2818,61.42,-0.251,0.0174,0.2684,0.107951,26.224,-378.684829,-378.677786,-378.676841,-378.716157,8
19241,OC1C2CC2C1C#C,1.5252,69.46,-0.2549,0.0369,0.2919,0.129796,29.039,-346.535874,-346.528308,-346.527364,-346.567489,8
19242,OC1C2CC2C1C#N,4.0424,64.67,-0.2763,0.0209,0.2972,0.119431,26.959,-362.642952,-362.635753,-362.634809,-362.674418,8
19243,OC1C2CN2C1C#C,1.4297,66.43,-0.2364,0.0197,0.2561,0.117682,28.322,-362.570335,-362.562683,-362.561739,-362.60245,8
19244,OC1C2CN2C1C#N,3.7173,61.36,-0.2591,0.0016,0.2607,0.107685,26.102,-378.676036,-378.668988,-378.668044,-378.707318,8
19245,OC1C2NC2C1C#C,2.8489,66.51,-0.239,0.0451,0.2841,0.118589,27.939,-362.574611,-362.567372,-362.566427,-362.605957,8
19246,OC1C2NC2C1C#N,5.7601,61.29,-0.2613,0.0238,0.2851,0.108421,25.741,-378.682709,-378.675874,-378.674929,-378.713838,8
19247,OC1C2OC2C1C#C,1.9173,62.7,-0.2495,0.036,0.2855,0.10561,27.304,-382.456693,-382.449472,-382.448528,-382.48813,8
19248,OC1C2OC2C1C#N,4.9247,57.58,-0.2765,0.0141,0.2906,0.09543,25.11,-398.563441,-398.556631,-398.555687,-398.594647,8
19249,CC1C(C=O)C2CN12,1.6839,68.02,-0.2348,-0.0262,0.2086,0.141269,28.4,-363.821916,-363.814151,-363.813206,-363.854595,8
19250,CC1C2CC2C1C=O,2.6239,71.49,-0.2379,-0.0202,0.2177,0.153207,29.194,-347.783803,-347.775958,-347.775014,-347.816233,8
19251,CC1C2CC2N1C=O,4.0833,70.14,-0.2317,0.0299,0.2616,0.142216,28.214,-363.851428,-363.843858,-363.842914,-363.88343,8
19252,CC1C2CN2C1C=O,1.9125,67.27,-0.2428,-0.032,0.2108,0.141311,28.387,-363.820545,-363.812843,-363.811899,-363.852721,8
19253,CC1C2NC2C1C=O,4.0093,68.34,-0.227,-0.0203,0.2067,0.14185,28.472,-363.823259,-363.815561,-363.814617,-363.855738,8
19254,CC1C2OC2C1C=O,3.1129,64.52,-0.2426,-0.0285,0.2141,0.128978,27.737,-383.706662,-383.699039,-383.698095,-383.739088,8
19255,CN1C2CC2C1C=O,2.9079,69.11,-0.2182,-0.0337,0.1845,0.141221,28.532,-363.811661,-363.803949,-363.803005,-363.843944,8
19256,OC1C2CC2C1C=O,3.2065,64.04,-0.2505,-0.0388,0.2117,0.130635,27.173,-383.714898,-383.707808,-383.706864,-383.746065,8
19257,OC1C2CN2C1C=O,1.4288,60.67,-0.2556,-0.0571,0.1985,0.118902,26.395,-399.7481,-399.741082,-399.740138,-399.779304,8
19258,OC1C2NC2C1C=O,4.3712,61.05,-0.2357,-0.0307,0.205,0.11867,26.634,-399.751242,-399.744139,-399.743195,-399.782615,8
19259,OC1C2OC2C1C=O,3.9814,57.41,-0.2551,-0.0406,0.2145,0.105929,25.782,-419.634326,-419.627372,-419.626428,-419.665538,8
19260,CN=C1C(O)C2CN12,3.8198,68.09,-0.2376,0.0042,0.2417,0.129851,28.676,-379.862855,-379.855029,-379.854085,-379.894901,8
19261,CCC1C2CC2C1=O,3.0938,72.03,-0.2346,-0.0093,0.2253,0.153616,29.3,-347.800415,-347.7926,-347.791655,-347.832718,8
19262,CCC1C2CN2C1=O,3.7753,67.73,-0.244,-0.0117,0.2323,0.142161,28.337,-363.846682,-363.839032,-363.838088,-363.87879,8
19263,CCC1C2NC2C1=O,3.5793,68.58,-0.2339,-0.0181,0.2158,0.14187,28.662,-363.83372,-363.825982,-363.825038,-363.865988,8
19264,CCC1C2OC2C1=O,2.6991,64.6,-0.2418,-0.0302,0.2116,0.129115,27.866,-383.714688,-383.707048,-383.706104,-383.746933,8
19265,CCC1N2CC2C1=O,2.1524,68.88,-0.2414,-0.0224,0.2189,0.141798,28.449,-363.836305,-363.828625,-363.827681,-363.868536,8
19266,CCN1C2CC2C1=O,3.6852,68.98,-0.2314,0.0176,0.249,0.142276,28.353,-363.856474,-363.848793,-363.847849,-363.888923,8
19267,CNC1C2NC2C1=O,4.3511,65.87,-0.2195,-0.0209,0.1986,0.130658,27.951,-379.869811,-379.862178,-379.861234,-379.902021,8
19268,CNC1C2OC2C1=O,3.2936,62.04,-0.2256,-0.0331,0.1925,0.117847,27.189,-399.749789,-399.742238,-399.741294,-399.781997,8
19269,COC1C2CC2C1=O,2.2852,65.64,-0.2239,-0.0166,0.2073,0.129638,27.687,-383.714213,-383.706576,-383.705632,-383.746467,8
19270,COC1C2CN2C1=N,3.296,66.24,-0.2369,-0.001,0.2359,0.1303,27.586,-379.857087,-379.849482,-379.848538,-379.889421,8
19271,COC1C2CN2C1=O,2.9144,61.39,-0.2368,-0.0204,0.2164,0.118078,26.776,-399.758416,-399.750924,-399.74998,-399.790536,8
19272,COC1C2NC2C1=O,3.1268,62.28,-0.2242,-0.0261,0.1981,0.11771,27.091,-399.742623,-399.735042,-399.734098,-399.774923,8
19273,COC1C2OC2C1=O,2.6129,58.33,-0.2324,-0.0379,0.1945,0.104977,26.276,-419.622903,-419.615426,-419.614482,-419.655171,8
19274,OCC1C2CC2C1=O,3.7833,64.62,-0.2478,-0.0227,0.2251,0.130673,27.61,-383.72203,-383.71468,-383.713736,-383.753784,8
19275,OCC1C2CN2C1=O,3.4733,60.44,-0.2537,-0.0238,0.2298,0.11914,26.671,-399.76768,-399.760466,-399.759522,-399.799337,8
19276,OCC1C2NC2C1=O,4.3749,61.14,-0.2444,-0.0303,0.2141,0.118807,27.093,-399.754974,-399.747641,-399.746697,-399.786815,8
19277,OCC1C2OC2C1=O,3.0758,57.27,-0.254,-0.0422,0.2117,0.106052,26.286,-419.635464,-419.628232,-419.627288,-419.667277,8
19278,OCC1N2CC2C1=O,2.6311,61.63,-0.2505,-0.0314,0.2191,0.118514,27.03,-399.756113,-399.748759,-399.747815,-399.788077,8
19279,CC1C(CO)C2CN12,2.5581,70.37,-0.2268,0.0688,0.2956,0.165609,30.844,-365.007524,-364.999347,-364.998403,-365.03988,8
19280,CC1C2CC2C1CO,1.1172,74.09,-0.2504,0.0752,0.3256,0.177215,31.727,-348.969269,-348.960969,-348.960025,-349.001642,8
19281,CC1C2CN2C1CO,2.5435,70.16,-0.2385,0.0674,0.3059,0.165981,30.598,-365.008283,-365.000221,-364.999277,-365.040589,8
19282,CC1C2NC2C1CO,1.3861,70.86,-0.2253,0.0789,0.3042,0.165757,30.956,-365.00949,-365.001308,-365.000364,-365.041814,8
19283,CC1C2OC2C1CO,0.8606,66.95,-0.2497,0.0722,0.3219,0.152935,30.179,-384.893803,-384.885719,-384.884775,-384.926112,8
19284,CCC1C(O)C2CN12,1.8303,70.67,-0.2295,0.0625,0.2921,0.165319,30.897,-365.013508,-365.005262,-365.004317,-365.046194,8
19285,CCC1C2CC2C1C,0.2469,81.26,-0.2487,0.0866,0.3352,0.200534,33.021,-313.048533,-313.039947,-313.039003,-313.081336,8
19286,CCC1C2CC2C1O,1.3289,74.27,-0.2472,0.0604,0.3075,0.177008,31.768,-348.975512,-348.96717,-348.966225,-349.008146,8
19287,CCC1C2NC2C1O,2.6455,70.59,-0.2365,0.0734,0.3099,0.166299,30.368,-365.018734,-365.010874,-365.00993,-365.050754,8
19288,CCC1C2OC2C1C,1.7157,74.04,-0.2475,0.0848,0.3322,0.176261,31.513,-348.97193,-348.963587,-348.962643,-349.004528,8
19289,CCC1C2OC2C1O,1.8163,66.73,-0.2497,0.0733,0.323,0.153361,29.729,-384.900922,-384.893104,-384.89216,-384.932976,8
19290,COC1C2CC2C1C,1.0878,74.88,-0.2407,0.0815,0.3222,0.176585,31.387,-348.966458,-348.958048,-348.957103,-348.999168,8
19291,COC1C2CC2C1O,1.3372,67.45,-0.2421,0.0729,0.315,0.153564,29.823,-384.895555,-384.887573,-384.886629,-384.927893,8
19292,COC1C2CN2C1C,1.747,71.16,-0.2292,0.0753,0.3045,0.165118,30.436,-365.004313,-364.996108,-364.995164,-365.03679,8
19293,COC1C2NC2C1C,2.117,71.74,-0.2248,0.0769,0.3017,0.165087,30.587,-365.0024,-364.994152,-364.993208,-365.034951,8
19294,COC1C2NC2C1O,2.427,64.23,-0.2288,0.0704,0.2992,0.142376,28.665,-400.933087,-400.925484,-400.92454,-400.964855,8
19295,COC1C2OC2C1C,2.6927,67.75,-0.2421,0.0796,0.3217,0.152261,29.833,-384.886451,-384.878284,-384.877339,-384.919007,8
19296,COC1C2OC2C1O,2.2741,60.35,-0.2381,0.0755,0.3136,0.129352,28.083,-420.814877,-420.807282,-420.806338,-420.846725,8
19297,OCC1C(O)C2CN12,3.3647,63.43,-0.244,0.0514,0.2955,0.142254,29.405,-400.934199,-400.926334,-400.92539,-400.966416,8
19298,OCC1C2CC2C1O,2.2051,66.89,-0.2414,0.0603,0.3017,0.154586,29.678,-384.899676,-384.892053,-384.891109,-384.931306,8
19299,OCC1C2NC2C1O,3.932,62.99,-0.238,0.0649,0.3029,0.143738,28.295,-400.942461,-400.935206,-400.934262,-400.973835,8
19300,OCC1C2OC2C1O,2.5862,59.21,-0.2532,0.0577,0.3109,0.130732,27.707,-420.8241,-420.816868,-420.815924,-420.855531,8
19301,C1CC1CCC2CC2,0.1708,82.53,-0.2631,0.0955,0.3586,0.200638,32.742,-313.046695,-313.03796,-313.037015,-313.080771,8
19302,C(CC1CO1)C1CC1,1.6775,75.86,-0.2619,0.0977,0.3595,0.176693,30.987,-348.969625,-348.961119,-348.960175,-349.003646,8
19303,C(CC1CO1)C1CO1,2.3167,68.73,-0.2643,0.0978,0.3621,0.152748,29.221,-384.892199,-384.883945,-384.883001,-384.926146,8
19304,C1CC1CCN2CC2,0.9939,79.53,-0.2294,0.0913,0.3207,0.188968,31.638,-329.080376,-329.071849,-329.070905,-329.114192,8
19305,C(CN1CC1)C1CO1,2.0761,72.95,-0.2338,0.0921,0.3259,0.16496,29.895,-365.003101,-364.994793,-364.993849,-365.036889,8
19306,C1CN1CCN2CC2,1.6262,76.5,-0.2296,0.0863,0.3159,0.177235,30.554,-345.113538,-345.105206,-345.104262,-345.147134,8
19307,C1CC1COC2CC2,0.9062,76.21,-0.2417,0.0937,0.3354,0.176404,31.231,-348.963534,-348.955046,-348.954102,-348.997548,8
19308,C(OC1CC1)C1CN1,2.484,73.07,-0.244,0.081,0.325,0.165199,30.208,-365.002847,-364.994511,-364.993567,-365.03682,8
19309,C(OC1CC1)C1CO1,1.3784,68.4,-0.2382,0.0882,0.3264,0.152444,29.512,-384.883332,-384.875161,-384.874217,-384.917038,8
19310,C1CC1C#CC2CC2,0.1934,84.75,-0.2245,0.0511,0.2757,0.15392,30.095,-310.61687,-310.608619,-310.607675,-310.650999,8
19311,C1CC1C#CC1CN1,2.1341,81.04,-0.2281,0.0349,0.263,0.14275,29.088,-326.656009,-326.64788,-326.646936,-326.690485,8
19312,C1CC1C#CC1CO1,2.2213,77.09,-0.2387,0.0249,0.2636,0.129785,28.361,-346.534819,-346.526805,-346.525861,-346.568875,8
19313,C1NC1C#CC1CN1,2.1101,77.47,-0.2301,0.0245,0.2546,0.13153,28.088,-342.692151,-342.684197,-342.683253,-342.726303,8
19314,C1NC1C#CC1CO1,2.0042,73.48,-0.2445,0.0147,0.2593,0.118517,27.369,-362.570889,-362.563017,-362.562073,-362.605037,8
19315,C1OC1C#CC1CO1,0.6761,69.47,-0.2554,0.0008,0.2561,0.105704,26.592,-382.451474,-382.443718,-382.442774,-382.4853,8
19316,C#CC12CC1C1CC21,0.9143,75.76,-0.2064,0.0365,0.2429,0.129855,28.009,-309.362909,-309.356031,-309.355087,-309.393503,8
19317,C#CC12CC1C1CN21,1.9608,72.61,-0.2206,0.0222,0.2428,0.118022,27.067,-325.399177,-325.39245,-325.391506,-325.429666,8
19318,C#CC12CC1C1NC21,1.7095,72.35,-0.2085,0.0342,0.2427,0.118381,27.161,-325.403211,-325.396504,-325.395559,-325.433687,8
19319,C#CC12CC1C1OC21,1.4352,68.32,-0.2249,0.025,0.2499,0.105719,26.347,-345.287896,-345.281298,-345.280354,-345.318327,8
19320,C#CC12CC1N1CC21,1.2774,72.2,-0.2185,0.0275,0.246,0.118157,27.033,-325.400184,-325.393452,-325.392508,-325.430695,8
19321,C#CC12CN1C1CC21,1.6318,72.05,-0.2214,0.0163,0.2377,0.118082,27.027,-325.398727,-325.392013,-325.391069,-325.429209,8
19322,C#CC12NC1C1CC21,1.3346,72.64,-0.2077,0.0251,0.2329,0.118425,27.071,-325.403374,-325.396689,-325.395745,-325.433827,8
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19345,O=CC12CN1C1CC21,3.7928,66.01,-0.2364,-0.042,0.1944,0.118303,25.72,-362.57695,-362.57027,-362.569326,-362.60773,8
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19349,O=CC12OC1C1CC21,3.9405,62.67,-0.2441,-0.0446,0.1995,0.105687,25.029,-382.462239,-382.455662,-382.454717,-382.493015,8
19350,O=CC12OC1C1NC21,5.0208,59.27,-0.2378,-0.0472,0.1906,0.093798,24.381,-398.491058,-398.484565,-398.483621,-398.521818,8
19351,O=CC12OC1C1OC21,2.7901,55.41,-0.2637,-0.0512,0.2125,0.081404,23.478,-418.379152,-418.372851,-418.371907,-418.409735,8
19352,CCC12CC1C1CC21,0.3684,78.03,-0.2033,0.0844,0.2877,0.177255,30.424,-311.802824,-311.795197,-311.794253,-311.834488,8
19353,CCC12CC1C1CN21,1.3059,74.8,-0.2165,0.073,0.2896,0.165547,29.555,-327.844122,-327.836614,-327.83567,-327.875732,8
19354,CCC12CC1C1NC21,1.6514,74.73,-0.2028,0.0793,0.2821,0.165671,29.654,-327.842951,-327.835456,-327.834512,-327.874553,8
19355,CCC12CC1C1OC21,1.9395,70.66,-0.2257,0.0648,0.2906,0.152991,28.885,-347.728005,-347.720603,-347.719659,-347.759589,8
19356,CCC12CC1N1CC21,1.6478,74.52,-0.2166,0.0704,0.287,0.165618,29.467,-327.841248,-327.833749,-327.832805,-327.8729,8
19357,CCC12CN1C1CC21,1.4815,74.18,-0.2156,0.0764,0.292,0.165499,29.584,-327.843055,-327.835561,-327.834617,-327.874645,8
19358,CCC12NC1C1CC21,1.8051,74.54,-0.2013,0.082,0.2833,0.165744,29.631,-327.844603,-327.837135,-327.836191,-327.876177,8
19359,CCC12NC1C1NC21,2.9083,71.49,-0.1971,0.0713,0.2684,0.153791,29.012,-343.874711,-343.867297,-343.866353,-343.906291,8
19360,CCC12NC1C1OC21,3.4271,67.41,-0.2169,0.0578,0.2747,0.141165,28.2,-363.759606,-363.752296,-363.751352,-363.791164,8
19361,CCC12OC1C1CC21,1.9156,70.58,-0.2258,0.0683,0.2941,0.153006,28.94,-347.732178,-347.724775,-347.723831,-347.763797,8
19362,CCC12OC1C1NC21,3.327,67.29,-0.2187,0.0603,0.2791,0.141171,28.262,-363.761456,-363.754147,-363.753202,-363.793039,8
19363,CCC12OC1C1OC21,3.2199,63.61,-0.2471,0.0445,0.2917,0.128516,27.459,-383.645648,-383.638442,-383.637498,-383.677172,8
19364,COC12CC1C1CC21,0.8729,71.14,-0.2092,0.0856,0.2948,0.153102,28.961,-347.715,-347.707601,-347.706656,-347.746473,8
19365,COC12CC1C1NC21,1.2058,67.85,-0.2086,0.0782,0.2869,0.141594,28.147,-363.754553,-363.747293,-363.746349,-363.785969,8
19366,COC12CC1C1OC21,1.0672,63.8,-0.2317,0.0625,0.2942,0.128908,27.388,-383.638918,-383.631752,-383.630808,-383.670299,8
19367,COC12CC1N1CC21,2.3806,67.76,-0.2205,0.0696,0.29,0.141355,28.045,-363.75257,-363.745267,-363.744323,-363.784085,8
19368,OCC12CC1C1CC21,1.4228,70.84,-0.212,0.0733,0.2853,0.154085,28.98,-347.724452,-347.717126,-347.716182,-347.755911,8
19369,OCC12CC1C1CN21,2.2995,67.48,-0.227,0.0589,0.2859,0.142536,27.922,-363.765256,-363.758123,-363.757179,-363.796666,8
19370,OCC12CC1C1NC21,1.4699,67.54,-0.2104,0.0702,0.2806,0.142537,28.18,-363.764927,-363.757754,-363.75681,-363.796277,8
19371,OCC12CC1C1OC21,1.7528,63.54,-0.2345,0.0572,0.2917,0.129824,27.418,-383.649568,-383.642488,-383.641544,-383.680888,8
19372,OCC12CC1N1CC21,1.9262,67.41,-0.2242,0.0619,0.2862,0.142443,28.031,-363.76228,-363.755087,-363.754143,-363.793691,8
19373,OCC12CN1C1CC21,1.717,66.91,-0.2256,0.0645,0.2901,0.142572,27.872,-363.766442,-363.75939,-363.758446,-363.797604,8
19374,OCC12NC1C1CC21,2.3664,67.2,-0.2054,0.0579,0.2633,0.1427,28.094,-363.766589,-363.759493,-363.758549,-363.797669,8
19375,OCC12NC1C1NC21,2.3863,64.35,-0.2061,0.0599,0.266,0.130632,27.509,-379.795519,-379.788437,-379.787493,-379.826843,8
19376,OCC12NC1C1OC21,2.9299,60.34,-0.2281,0.0481,0.2762,0.117992,26.701,-399.680018,-399.673041,-399.672097,-399.711304,8
19377,OCC12OC1C1CC21,1.606,63.87,-0.2268,0.0539,0.2807,0.129477,27.685,-383.650441,-383.643227,-383.642283,-383.681912,8
19378,OCC12OC1C1NC21,2.7553,60.57,-0.2191,0.0492,0.2683,0.11765,27.0,-399.680111,-399.672992,-399.672048,-399.711553,8
19379,OCC12OC1C1OC21,2.7885,56.46,-0.256,0.0354,0.2913,0.105355,25.927,-419.565732,-419.558859,-419.557914,-419.597053,8
19380,N=C1N2CC2C11CO1,3.3626,63.76,-0.2541,-0.0131,0.241,0.107314,24.92,-378.644354,-378.637828,-378.636883,-378.674955,8
19381,O=C1C2CC2C11CC1,3.2303,70.06,-0.2375,-0.0082,0.2293,0.130803,26.585,-346.580429,-346.573599,-346.572655,-346.611304,8
19382,O=C1C2CC2C11CN1,2.5137,66.68,-0.2456,-0.0188,0.2268,0.119716,25.583,-362.620953,-362.614312,-362.613368,-362.651661,8
19383,O=C1C2CC2C11CO1,3.8511,62.68,-0.2441,-0.0271,0.217,0.106664,25.003,-382.497026,-382.490447,-382.489502,-382.527745,8
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19399,CC1C2OC2C11CC1,1.7846,71.44,-0.248,0.0922,0.3402,0.153227,28.885,-347.749538,-347.742163,-347.741219,-347.780801,8
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19401,CC1C2OC2C11CO1,0.6478,63.98,-0.2523,0.073,0.3253,0.129215,27.245,-383.672561,-383.665428,-383.664484,-383.703721,8
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19404,CC1N2CC2C11CO1,2.3386,67.75,-0.2339,0.0761,0.31,0.141762,27.941,-363.789825,-363.782599,-363.781655,-363.820974,8
19405,OC1C2CC2C11CC1,1.5903,71.49,-0.2485,0.0733,0.3217,0.15416,29.072,-347.755743,-347.748434,-347.74749,-347.786889,8
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19410,OC1C2NC2C11CN1,1.65,64.4,-0.2311,0.0675,0.2986,0.1318,26.985,-379.835672,-379.828813,-379.827869,-379.866538,8
19411,OC1C2NC2C11CO1,2.7679,60.62,-0.2398,0.0584,0.2982,0.118928,26.328,-399.71688,-399.710097,-399.709153,-399.747729,8
19412,OC1C2OC2C11CC1,1.8872,64.23,-0.2491,0.0795,0.3286,0.130202,27.195,-383.676922,-383.669976,-383.669032,-383.707878,8
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19414,OC1C2OC2C11CO1,1.1626,56.79,-0.2475,0.0611,0.3086,0.106086,25.623,-419.597503,-419.590784,-419.589839,-419.628365,8
19415,C1CC11C=CC2CC12,0.2394,77.76,-0.2137,0.0223,0.236,0.155635,27.238,-310.652374,-310.645811,-310.644866,-310.682678,8
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19419,C1NC11C=CC2NC12,2.11,70.33,-0.2309,0.0068,0.2377,0.133011,25.457,-342.730051,-342.723788,-342.722844,-342.760167,8
19420,C1NC11C=CC2OC12,0.9147,66.2,-0.2448,-0.0075,0.2374,0.120244,24.703,-362.613404,-362.607228,-362.606283,-362.643497,8
19421,C1OC11C=CC2CC12,1.9209,70.18,-0.2375,0.0028,0.2402,0.131718,25.512,-346.577786,-346.571504,-346.57056,-346.607913,8
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19429,C1CC11OCC2NC12,2.7173,68.56,-0.2247,0.0732,0.2979,0.143711,26.465,-363.819107,-363.812515,-363.811571,-363.849642,8
19430,C1CC11OCC2OC12,2.1625,64.68,-0.236,0.0869,0.3229,0.130942,25.678,-383.703077,-383.696579,-383.695635,-383.733575,8
19431,C1NC11CCC2NC12,2.1542,71.49,-0.2341,0.0739,0.308,0.157023,26.94,-343.943773,-343.937143,-343.936198,-343.974302,8
19432,C1NC11CCC2OC12,1.0312,67.62,-0.2458,0.0782,0.324,0.144227,26.171,-363.828509,-363.821951,-363.821007,-363.859049,8
19433,C1NC11CCN2CC12,1.66,71.18,-0.2296,0.078,0.3076,0.156781,26.776,-343.937749,-343.931154,-343.93021,-343.968226,8
19434,C1NC11COC2CC12,2.4249,67.41,-0.2314,0.0734,0.3048,0.144023,26.358,-363.814967,-363.808377,-363.807433,-363.845542,8
19435,C1C2CCC3(CO3)C12,1.9854,70.76,-0.2516,0.081,0.3326,0.155741,26.943,-347.785513,-347.778874,-347.77793,-347.816066,8
19436,C1OC11CCC2NC12,1.3353,67.52,-0.2387,0.0725,0.3112,0.144184,26.258,-363.827551,-363.820998,-363.820053,-363.858064,8
19437,C1OC11CCC2OC12,0.6416,63.67,-0.2576,0.0751,0.3327,0.13137,25.494,-383.711322,-383.704841,-383.703897,-383.741849,8
19438,C1OC11CCN2CC12,2.4824,67.35,-0.2362,0.0782,0.3144,0.143875,26.116,-363.820964,-363.814445,-363.813501,-363.851417,8
19439,C1OC11COC2CC12,2.1561,63.65,-0.234,0.0786,0.3126,0.131126,25.675,-383.69833,-383.691816,-383.690872,-383.728886,8
19440,C1CC12CCC23CC3,0.1826,79.05,-0.2426,0.0888,0.3314,0.177302,30.342,-311.829815,-311.822167,-311.821223,-311.86189,8
19441,C1CC11CCC11CO1,1.7139,71.96,-0.2543,0.0707,0.3249,0.15361,28.578,-347.757331,-347.749996,-347.749052,-347.788914,8
19442,C1CC12COC23CC3,1.6515,71.93,-0.2214,0.0752,0.2966,0.153231,28.836,-347.7498,-347.742418,-347.741474,-347.781368,8
19443,C1CC11OCC11CN1,1.7831,68.37,-0.2279,0.065,0.2929,0.142054,27.898,-363.791552,-363.784344,-363.7834,-363.822971,8
19444,C1CC11OCC11CO1,1.595,64.89,-0.2344,0.0698,0.3041,0.12936,27.12,-383.674422,-383.667316,-383.666372,-383.705755,8
19445,C1NC11CCC11CN1,1.7594,72.0,-0.2345,0.05,0.2845,0.154868,28.49,-343.913929,-343.906599,-343.905655,-343.945872,8
19446,C1NC11CCC11CO1,2.3334,68.36,-0.2423,0.0582,0.3005,0.142458,27.621,-363.799293,-363.792115,-363.791171,-363.830805,8
19447,C1OC11CCC11CO1,3.1722,64.86,-0.2587,0.0468,0.3056,0.129292,27.012,-383.677803,-383.670608,-383.669663,-383.70992,8
19448,C#CC1C2CC1C=C2,0.456,75.59,-0.23,0.0008,0.2307,0.131431,26.6,-309.397355,-309.39087,-309.389926,-309.427605,8
19449,C#CC1C2OC1C=C2,1.8236,68.08,-0.2435,-0.0151,0.2284,0.106895,25.347,-345.311567,-345.30522,-345.304276,-345.341801,8
19450,N#CC1C2CC1C=C2,3.9934,69.71,-0.2495,-0.0176,0.232,0.12122,24.468,-325.505419,-325.499301,-325.498357,-325.535499,8
19451,N#CC1C2NC1C=C2,5.273,66.26,-0.2403,-0.0288,0.2115,0.109856,23.734,-341.541908,-341.535884,-341.53494,-341.571957,8
19452,N#CC1C2OC1C=C2,4.7383,62.26,-0.2628,-0.0345,0.2283,0.096636,23.245,-361.418308,-361.412326,-361.411381,-361.44836,8
19453,C#CC1C2CC1CC2,0.7769,77.7,-0.2481,0.0542,0.3023,0.155775,27.774,-310.627837,-310.621041,-310.620097,-310.658436,8
19454,C#CC1C2CC1OC2,1.2754,70.65,-0.2366,0.0452,0.2818,0.131448,26.38,-346.543447,-346.536882,-346.535938,-346.573899,8
19455,C#CC1C2CCC1O2,1.2861,69.1,-0.25,0.0351,0.2851,0.131594,26.367,-346.549491,-346.542894,-346.54195,-346.580025,8
19456,N#CC1C2CC1CC2,4.2621,72.12,-0.2964,0.0344,0.3307,0.145625,25.616,-326.736748,-326.730326,-326.729382,-326.767172,8
19457,N#CC1C2CC1OC2,3.2732,65.25,-0.2614,0.0244,0.2858,0.12121,24.263,-362.651124,-362.644923,-362.643979,-362.681406,8
19458,N#CC1C2CCC1N2,3.0246,67.95,-0.253,0.018,0.271,0.134259,24.918,-342.773361,-342.76704,-342.766096,-342.803771,8
19459,N#CC1C2CCC1O2,2.2476,63.87,-0.2713,0.013,0.2844,0.121262,24.334,-362.656211,-362.649952,-362.649008,-362.686603,8
19460,N#CC1C2CN1CC2,4.6812,68.51,-0.2525,0.0158,0.2682,0.133904,24.785,-342.759765,-342.753506,-342.752562,-342.790037,8
19461,O=CC1C2CC1C=C2,2.4093,69.11,-0.2302,-0.0297,0.2006,0.131362,25.34,-346.572621,-346.566162,-346.565218,-346.603286,8
19462,O=CC1C2OC1C=C2,2.7196,61.9,-0.2422,-0.0437,0.1984,0.107117,24.154,-382.48936,-382.483051,-382.482107,-382.520033,8
19463,O=CN1C2CC1C=C2,4.0817,66.85,-0.235,-0.0113,0.2237,0.120118,24.428,-362.628797,-362.622527,-362.621582,-362.659313,8
19464,O=CC1C2CC1CC2,2.5575,71.82,-0.2476,-0.0223,0.2253,0.15582,26.456,-347.804143,-347.797385,-347.796441,-347.835157,8
19465,O=CC1C2CC1OC2,2.2549,65.08,-0.2453,-0.0328,0.2124,0.131521,25.092,-383.718936,-383.712338,-383.711393,-383.750091,8
19466,O=CC1C2CCC1O2,1.3726,63.69,-0.2469,-0.036,0.2108,0.131547,25.182,-383.722898,-383.716271,-383.715326,-383.754097,8
19467,O=CN1C2CC1CC2,3.8059,68.69,-0.2395,0.016,0.2556,0.144798,25.509,-363.866902,-363.860365,-363.85942,-363.897659,8
19468,CCC1C2CC1C=C2,0.2914,79.02,-0.2208,0.0198,0.2407,0.178716,29.216,-311.837151,-311.82989,-311.828946,-311.868524,8
19469,CCC1C2OC1C=C2,1.7558,71.3,-0.2339,0.0026,0.2365,0.154349,27.915,-347.756193,-347.749094,-347.74815,-347.787477,8
19470,COC1C2CC1C=C2,1.027,72.75,-0.2246,0.0169,0.2415,0.154786,27.563,-347.757388,-347.750351,-347.749407,-347.788581,8
19471,COC1C2NC1C=C2,2.0064,69.32,-0.2155,0.0057,0.2212,0.143403,26.798,-363.792857,-363.785903,-363.784959,-363.82411,8
19472,COC1C2OC1C=C2,2.6446,65.3,-0.2381,0.0006,0.2387,0.130273,26.275,-383.670773,-383.663867,-383.662923,-383.702042,8
19473,OCC1C2CC1C=C2,1.4313,71.99,-0.2223,0.018,0.2402,0.155267,27.905,-347.756819,-347.749765,-347.74882,-347.788123,8
19474,OCC1C2OC1C=C2,1.4295,64.14,-0.2346,0.0004,0.235,0.13093,26.633,-383.676093,-383.669197,-383.668253,-383.707268,8
19475,CCC1C2CC1CC2,0.1116,81.42,-0.2792,0.0896,0.3688,0.203024,30.36,-313.067433,-313.059861,-313.058916,-313.09919,8
19476,CCC1C2CC1OC2,1.7326,74.21,-0.232,0.089,0.321,0.178861,28.943,-348.983137,-348.975803,-348.974859,-349.014715,8
19477,CCC1C2CCC1O2,1.811,73.47,-0.2406,0.0815,0.3221,0.178959,28.988,-348.989956,-348.982569,-348.981625,-349.021717,8
19478,COC1C2CC1CC2,1.0063,74.73,-0.2431,0.0913,0.3345,0.179137,28.733,-348.984257,-348.976936,-348.975992,-349.015697,8
19479,COC1C2CC1OC2,0.9742,67.63,-0.2273,0.0837,0.311,0.154866,27.349,-384.899054,-384.891937,-384.890993,-384.930425,8
19480,COC1C2CCC1O2,1.7461,67.09,-0.2443,0.0784,0.3226,0.154921,27.393,-384.909292,-384.902074,-384.90113,-384.940961,8
19481,OCC1C2CC1CC2,1.3302,74.48,-0.2606,0.078,0.3387,0.179649,29.051,-348.987751,-348.980403,-348.979459,-349.019347,8
19482,OCC1C2CC1OC2,2.2923,67.39,-0.2351,0.0717,0.3068,0.155408,27.643,-384.903149,-384.896026,-384.895082,-384.934651,8
19483,OCC1C2CCC1O2,2.8257,66.57,-0.2423,0.0668,0.3091,0.155505,27.693,-384.90904,-384.901873,-384.900929,-384.940701,8
19484,C#CC1C2C=CCN12,1.3217,71.43,-0.2191,0.0047,0.2238,0.119263,26.279,-325.466228,-325.459552,-325.458608,-325.49679,8
19485,C#CC1C2CC=CC12,0.8054,74.69,-0.2249,0.0158,0.2407,0.131136,27.189,-309.431332,-309.424496,-309.423552,-309.462065,8
19486,C#CC1C2CN=CN12,1.6777,66.98,-0.2399,-0.009,0.2309,0.107994,25.159,-341.5259,-341.519338,-341.518394,-341.556483,8
19487,C#CC1C2OC=NC12,1.4766,62.77,-0.2375,0.0067,0.2442,0.09606,24.264,-361.415872,-361.409531,-361.408586,-361.446309,8
19488,N#CC1C2C=CCN12,3.0337,66.1,-0.2432,-0.0127,0.2306,0.108973,24.187,-341.572882,-341.566559,-341.565615,-341.603295,8
19489,N#CC1C2CC=CC12,4.1195,69.34,-0.2472,-0.0003,0.247,0.120975,25.003,-325.540069,-325.533613,-325.532669,-325.570637,8
19490,N#CC1C2CN=CN12,3.7365,61.83,-0.2661,-0.0275,0.2387,0.097593,23.123,-357.629807,-357.623593,-357.622648,-357.660236,8
19491,N#CC1C2OC=NC12,4.3502,57.61,-0.2686,-0.0118,0.2568,0.085793,22.13,-377.522049,-377.516079,-377.515135,-377.552313,8
19492,C#CC1C2CCCC12,0.8859,76.76,-0.2384,0.0491,0.2875,0.155356,28.663,-310.640395,-310.633145,-310.6322,-310.671627,8
19493,C#CC1C2CCCN12,1.3758,73.28,-0.2251,0.0326,0.2577,0.143496,27.814,-326.675969,-326.668838,-326.667894,-326.707104,8
19494,C#CC1C2CCOC12,1.5777,69.75,-0.2251,0.0449,0.27,0.13111,27.174,-346.55544,-346.548359,-346.547415,-346.586679,8
19495,C#CC1C2COCC12,1.915,70.1,-0.2409,0.0494,0.2904,0.13114,27.007,-346.558255,-346.551216,-346.550272,-346.589385,8
19496,C#CC1C2OCOC12,0.9236,62.91,-0.2343,0.0407,0.2749,0.106759,25.697,-382.471591,-382.464701,-382.463757,-382.502774,8
19497,N#CC1C2CCCC12,4.1898,71.3,-0.2816,0.0311,0.3128,0.145219,26.474,-326.749513,-326.742658,-326.741714,-326.78054,8
19498,N#CC1C2CCCN12,3.1795,67.88,-0.2519,0.0112,0.263,0.133259,25.699,-342.782939,-342.776188,-342.775244,-342.813869,8
19499,N#CC1C2CCOC12,4.3095,64.38,-0.2504,0.0257,0.2761,0.1209,25.029,-362.663663,-362.656956,-362.656012,-362.694734,8
19500,N#CC1C2COCC12,5.1981,64.84,-0.2643,0.0291,0.2934,0.121023,24.816,-362.666132,-362.659522,-362.658577,-362.696985,8
19501,N#CC1C2OCOC12,4.1318,57.63,-0.2572,0.0204,0.2775,0.096467,23.595,-398.578605,-398.572053,-398.571109,-398.6097,8
19502,O=CC1C2C=CCN12,1.6918,67.22,-0.2306,-0.0314,0.1992,0.119534,24.968,-362.643114,-362.636588,-362.635644,-362.673647,8
19503,O=CC1C2CC=CC12,3.4128,70.36,-0.2297,-0.0183,0.2114,0.131442,26.001,-346.609145,-346.602363,-346.601418,-346.640228,8
19504,O=CC1C2CN=CN12,3.5417,62.31,-0.2455,-0.0443,0.2012,0.107882,23.975,-378.699889,-378.693301,-378.692357,-378.730986,8
19505,O=CC1C2OC=NC12,2.9614,58.39,-0.2495,-0.0288,0.2207,0.096183,23.173,-398.593418,-398.587065,-398.586121,-398.624344,8
19506,O=CN1C2CC=CC12,3.6278,66.19,-0.248,-0.0086,0.2394,0.119995,24.811,-362.662046,-362.655487,-362.654543,-362.69287,8
19507,O=CC1C2CCCC12,3.5826,72.35,-0.2397,-0.0168,0.2229,0.155533,27.523,-347.816149,-347.80887,-347.807926,-347.84792,8
19508,O=CC1C2CCCN12,3.4157,69.3,-0.241,-0.0316,0.2094,0.143576,26.735,-363.850222,-363.843082,-363.842138,-363.88184,8
19509,O=CC1C2CCOC12,3.7358,65.42,-0.2387,-0.0203,0.2184,0.131124,26.077,-383.732059,-383.7249,-383.723956,-383.763983,8
19510,O=CC1C2COCC12,3.7377,65.24,-0.2401,-0.0198,0.2203,0.131631,25.775,-383.737173,-383.730284,-383.72934,-383.768451,8
19511,O=CC1C2OCOC12,3.6845,58.27,-0.2417,-0.0233,0.2185,0.106934,24.477,-419.650977,-419.644186,-419.643241,-419.682431,8
19512,O=CN1C2CCCC12,3.6536,68.3,-0.2469,0.0094,0.2563,0.144222,26.278,-363.875812,-363.868881,-363.867937,-363.906966,8
19513,O=CN1C2COCC12,3.9799,61.67,-0.2515,0.0058,0.2574,0.120191,24.518,-399.791924,-399.785308,-399.784363,-399.8228,8
19514,CCC1C2CC=CC12,0.1944,79.18,-0.2224,0.0231,0.2455,0.178604,29.715,-311.871717,-311.864125,-311.86318,-311.903602,8
19515,CCC1C2OC=NC12,1.503,66.89,-0.24,0.0154,0.2554,0.143566,26.862,-363.859043,-363.851897,-363.850953,-363.890857,8
19516,CNC1C2OC=NC12,1.4476,63.4,-0.2114,0.0093,0.2208,0.132342,26.231,-379.894299,-379.887307,-379.886363,-379.925562,8
19517,COC1C2CC=CC12,0.8756,72.61,-0.2174,0.0247,0.2421,0.154624,28.025,-347.786203,-347.77888,-347.777935,-347.817719,8
19518,COC1C2OC=NC12,1.3761,60.41,-0.2373,0.0158,0.2531,0.119651,25.135,-399.770707,-399.763892,-399.762948,-399.80184,8
19519,OCC1C2C=CCN12,1.2807,68.57,-0.2168,0.0096,0.2264,0.143747,27.382,-363.828063,-363.821,-363.820056,-363.859248,8
19520,OCC1C2CC=CC12,1.7476,71.75,-0.2309,0.0144,0.2454,0.155432,28.362,-347.792821,-347.785514,-347.78457,-347.824483,8
19521,OCC1C2OC=NC12,1.4609,59.35,-0.2482,0.0053,0.2535,0.120453,25.352,-399.779548,-399.772747,-399.771803,-399.811312,8
19522,CCC1C2CCCC12,0.149,80.98,-0.2555,0.0796,0.3351,0.202593,31.304,-313.076844,-313.068708,-313.067764,-313.109527,8
19523,CCC1C2CCOC12,1.4218,74.28,-0.2319,0.0863,0.3182,0.178452,29.687,-348.995266,-348.987409,-348.986465,-349.027805,8
19524,CCC1C2COCC12,1.4649,74.22,-0.2431,0.0813,0.3244,0.178836,29.503,-348.999558,-348.991829,-348.990885,-349.031608,8
19525,CCC1C2OCOC12,1.064,67.08,-0.2456,0.0889,0.3345,0.154315,28.063,-384.915856,-384.908292,-384.907348,-384.948245,8
19526,CCN1C2COCC12,0.6698,71.34,-0.2207,0.0873,0.308,0.166646,28.74,-365.034812,-365.027189,-365.026244,-365.066855,8
19527,COC1C2CCCC12,1.002,74.33,-0.2341,0.0784,0.3126,0.178806,29.496,-348.99401,-348.986251,-348.985307,-349.026078,8
19528,COC1C2CCOC12,0.7713,67.02,-0.2159,0.0802,0.2961,0.154709,27.958,-384.909368,-384.901813,-384.900869,-384.941335,8
19529,COC1C2COCC12,2.2316,67.72,-0.2317,0.0753,0.307,0.154491,27.925,-384.911145,-384.903523,-384.902578,-384.943249,8
19530,COC1C2OCOC12,1.6878,60.08,-0.2232,0.072,0.2952,0.130409,26.458,-420.824284,-420.816949,-420.816005,-420.856149,8
19531,OCC1C2CCCC12,1.9058,73.6,-0.2532,0.0685,0.3217,0.179421,29.939,-348.998102,-348.990246,-348.989302,-349.030565,8
19532,OCC1C2CCCN12,2.6477,70.34,-0.2207,0.0686,0.2893,0.167341,29.125,-365.032209,-365.024518,-365.023574,-365.064708,8
19533,OCC1C2CCOC12,2.9258,66.34,-0.2444,0.0755,0.3199,0.155669,27.863,-384.917061,-384.90966,-384.908716,-384.949308,8
19534,OCC1C2COCC12,1.0429,67.18,-0.241,0.076,0.3169,0.155469,28.191,-384.91935,-384.911833,-384.910889,-384.951391,8
19535,OCC1C2OCOC12,2.3667,59.33,-0.2481,0.0804,0.3285,0.13165,26.254,-420.837383,-420.830389,-420.829445,-420.868905,8
19536,C#CC12C3CC1CC23,0.7645,77.14,-0.2231,0.0375,0.2607,0.131403,26.429,-309.387969,-309.38146,-309.380515,-309.418319,8
19537,C#CC12C3CC1CN23,1.8683,73.11,-0.2344,0.0226,0.257,0.119557,25.547,-325.423843,-325.41746,-325.416516,-325.454118,8
19538,C#CC12C3CC1OC23,1.3666,69.19,-0.2305,0.0249,0.2554,0.106999,25.06,-345.299214,-345.292922,-345.291977,-345.329458,8
19539,C#CC12C3CN1CC23,1.867,73.37,-0.2326,0.0191,0.2516,0.119633,25.545,-325.413598,-325.407231,-325.406286,-325.443847,8
19540,N#CC12C3CC1CC23,4.425,70.91,-0.2608,0.016,0.2768,0.12141,24.119,-325.495233,-325.489131,-325.488187,-325.525402,8
19541,N#CC12C3CC1CN23,4.7064,67.02,-0.2654,-0.0003,0.2652,0.109373,23.389,-341.52845,-341.522438,-341.521494,-341.558558,8
19542,N#CC12C3CC1NC23,4.8839,67.18,-0.2507,0.0103,0.261,0.10993,23.358,-341.530468,-341.524506,-341.523562,-341.560548,8
19543,N#CC12C3CC1OC23,3.5734,63.25,-0.261,0.0017,0.2628,0.096856,22.84,-361.404702,-361.398794,-361.39785,-361.434777,8
19544,N#CC12C3CN1CC23,4.8175,67.17,-0.255,-0.0033,0.2516,0.109481,23.349,-341.518303,-341.512316,-341.511372,-341.548382,8
19545,O=CC12C3CC1CC23,3.3237,70.95,-0.2418,-0.0153,0.2265,0.131636,25.026,-346.568074,-346.561617,-346.560673,-346.598834,8
19546,O=CC12C3CC1CN23,2.9062,66.78,-0.249,-0.0311,0.2179,0.119783,24.241,-362.60342,-362.597067,-362.596123,-362.634091,8
19547,O=CC12C3CC1OC23,3.015,63.27,-0.2422,-0.0264,0.2158,0.107166,23.715,-382.477801,-382.471532,-382.470588,-382.508481,8
19548,O=CC12C3CN1CC23,4.4814,67.16,-0.2412,-0.024,0.2172,0.119765,24.207,-362.591566,-362.585242,-362.584298,-362.622205,8
19549,CCC12C3CC1CC23,0.4773,78.47,-0.2334,0.091,0.3244,0.17846,29.033,-311.826482,-311.81913,-311.818186,-311.85804,8
19550,CCC12C3CC1CN23,1.7062,74.61,-0.2301,0.0879,0.318,0.166786,28.202,-327.867424,-327.860205,-327.85926,-327.898845,8
19551,CCC12C3CC1OC23,1.9332,70.91,-0.225,0.0851,0.31,0.154158,27.694,-347.739632,-347.732473,-347.731529,-347.771143,8
19552,COC12C3CC1CC23,1.0678,71.46,-0.2278,0.0927,0.3205,0.154488,27.551,-347.736535,-347.729458,-347.728514,-347.767756,8
19553,COC12C3CC1OC23,1.0904,64.1,-0.2266,0.0792,0.3058,0.13024,26.18,-383.650092,-383.643216,-383.642272,-383.681234,8
19554,OCC12C3CC1CC23,1.6142,71.64,-0.2319,0.0692,0.3011,0.154903,27.793,-347.744821,-347.737607,-347.736662,-347.776375,8
19555,OCC12C3CC1CN23,1.5878,67.34,-0.2391,0.0734,0.3125,0.143794,26.599,-363.788724,-363.781871,-363.780927,-363.819901,8
19556,OCC12C3CC1OC23,1.7643,63.81,-0.2334,0.073,0.3064,0.130925,26.273,-383.660292,-383.653445,-383.652501,-383.691494,8
19557,OCC12C3CN1CC23,1.9121,67.45,-0.2308,0.0721,0.3029,0.143733,26.636,-363.77743,-363.770557,-363.769613,-363.808672,8
19558,C1CC11C2CC1C=C2,0.1434,76.0,-0.2206,0.0162,0.2368,0.155512,26.705,-310.613799,-310.607488,-310.606544,-310.643722,8
19559,C1CC11C2OC1C=C2,1.8245,68.17,-0.2297,0.0,0.2297,0.131175,25.437,-346.527503,-346.521354,-346.52041,-346.557377,8
19560,C1NC11C2NC1C=C2,1.457,68.53,-0.2179,0.0006,0.2184,0.133124,24.966,-342.693726,-342.687714,-342.68677,-342.723463,8
19561,C1NC11C2OC1C=C2,1.5548,64.66,-0.236,-0.0042,0.2318,0.120056,24.451,-362.571061,-362.565094,-362.56415,-362.600807,8
19562,C1OC11C2CC1C=C2,1.7272,68.59,-0.2301,0.012,0.242,0.131796,24.916,-346.541927,-346.535915,-346.534971,-346.571665,8
19563,C1OC11C2NC1C=C2,0.954,64.81,-0.2238,-0.0003,0.2235,0.120497,24.15,-362.578529,-362.572632,-362.571688,-362.608212,8
19564,C1OC11C2OC1C=C2,0.3068,60.99,-0.2451,-0.0057,0.2394,0.107464,23.612,-382.455752,-382.449903,-382.448958,-382.485448,8
19565,C1CC11C2CC1CC2,0.0539,78.51,-0.2647,0.0972,0.3619,0.180017,27.787,-311.84547,-311.838861,-311.837917,-311.875741,8
19566,C1CC11C2CC1OC2,1.642,71.58,-0.233,0.0967,0.3297,0.155783,26.361,-347.760621,-347.754231,-347.753287,-347.790774,8
19567,C1CC11C2CCC1O2,1.6763,71.01,-0.2406,0.0884,0.329,0.155772,26.496,-347.763752,-347.757298,-347.756354,-347.793995,8
19568,C1NC11C2CC1OC2,1.7865,67.91,-0.2351,0.0823,0.3174,0.144667,25.42,-363.803433,-363.79721,-363.796266,-363.833474,8
19569,C1NC11C2CCC1O2,2.4616,67.3,-0.2416,0.0759,0.3174,0.144536,25.598,-363.803507,-363.797217,-363.796273,-363.833633,8
19570,C1OC11C2CC1CC2,1.7025,70.96,-0.2542,0.0955,0.3497,0.156246,26.098,-347.772932,-347.766583,-347.765638,-347.803063,8
19571,C1OC11C2CC1OC2,2.7857,64.05,-0.2364,0.0794,0.3158,0.131957,24.664,-383.68517,-383.679055,-383.678111,-383.715152,8
19572,C1OC11C2CCC1O2,2.932,63.46,-0.2535,0.0811,0.3345,0.131773,24.872,-383.68498,-383.678793,-383.677849,-383.715054,8
19573,O=C1C2CC1C1CC21,3.0414,67.32,-0.2336,-0.0042,0.2295,0.132641,24.486,-346.579879,-346.573984,-346.57304,-346.609578,8
19574,O=C1C2CC1C1NC21,4.4247,64.05,-0.2326,0.0024,0.2349,0.121087,23.748,-362.619397,-362.613653,-362.612708,-362.648955,8
19575,O=C1C2CC1C1OC21,4.0884,59.86,-0.2444,-0.0073,0.2371,0.108357,22.982,-382.501496,-382.49584,-382.494896,-382.53104,8
19576,O=C1C2CC1N1CC21,2.0371,64.05,-0.2229,-0.0172,0.2057,0.120772,23.649,-362.614731,-362.608957,-362.608013,-362.64435,8
19577,O=C1C2NC1C1CC21,3.647,63.44,-0.243,-0.0113,0.2318,0.121148,23.805,-362.614446,-362.608659,-362.607715,-362.644068,8
19578,O=C1C2NC1C1NC21,4.9908,60.36,-0.2412,-0.0046,0.2366,0.109433,23.149,-378.652996,-378.647338,-378.646394,-378.682493,8
19579,O=C1C2NC1C1OC21,4.2164,56.25,-0.2532,-0.0142,0.239,0.09665,22.414,-398.534067,-398.52849,-398.527546,-398.563553,8
19580,O=C1C2OC1C1CC21,2.9683,59.81,-0.2495,-0.0101,0.2394,0.10842,23.144,-382.495493,-382.489784,-382.48884,-382.525104,8
19581,O=C1C2OC1C1NC21,4.1059,56.64,-0.2483,-0.0038,0.2445,0.096761,22.424,-398.533544,-398.527978,-398.527034,-398.563026,8
19582,O=C1C2OC1C1OC21,3.0219,52.63,-0.261,-0.0147,0.2463,0.083968,21.671,-418.413634,-418.408154,-418.407209,-418.443104,8
19583,CC1C2CC1C1CC21,0.1042,77.68,-0.2476,0.1012,0.3488,0.179978,27.966,-311.829298,-311.822722,-311.821778,-311.859449,8
19584,CC1C2CC1C1OC21,1.7843,69.96,-0.2511,0.0926,0.3437,0.155704,26.415,-347.755683,-347.749342,-347.748398,-347.785711,8
19585,CC1C2CC1N1CC21,1.5403,74.31,-0.2234,0.0993,0.3227,0.168263,27.103,-327.86646,-327.860002,-327.859057,-327.896553,8
19586,CC1C2OC1C1CC21,1.6213,69.99,-0.2406,0.0909,0.3315,0.155706,26.654,-347.751089,-347.744707,-347.743763,-347.781099,8
19587,CC1C2OC1C1NC21,1.4666,66.61,-0.2334,0.079,0.3124,0.144183,25.847,-363.791373,-363.785134,-363.78419,-363.821296,8
19588,CC1C2OC1C1OC21,0.2106,62.41,-0.2405,0.0711,0.3116,0.131389,25.11,-383.673383,-383.667238,-383.666294,-383.703271,8
19589,CN1C2CC1C1NC21,2.0014,71.14,-0.1942,0.0828,0.2771,0.156131,26.552,-343.899697,-343.893184,-343.89224,-343.930128,8
19590,CN1C2CC1C1OC21,1.5634,66.95,-0.2054,0.0797,0.2851,0.143495,25.727,-363.784421,-363.77803,-363.777086,-363.814762,8
19591,OC1C2CC1C1CC21,1.6729,70.08,-0.2455,0.0757,0.3212,0.156237,26.952,-347.753069,-347.746689,-347.745745,-347.783056,8
19592,OC1C2CC1C1NC21,1.7371,66.72,-0.2221,0.0779,0.2999,0.145017,25.961,-363.796139,-363.790001,-363.789057,-363.825889,8
19593,OC1C2CC1C1OC21,1.4456,62.57,-0.2473,0.0747,0.322,0.132237,25.204,-383.680112,-383.674071,-383.673127,-383.709827,8
19594,OC1C2CC1N1CC21,1.2752,66.82,-0.2223,0.0712,0.2935,0.144625,25.963,-363.790474,-363.784295,-363.783351,-363.820249,8
19595,OC1C2NC1C1NC21,3.7461,63.07,-0.2382,0.0727,0.3109,0.134114,24.645,-379.838723,-379.832953,-379.832009,-379.868205,8
19596,OC1C2NC1C1OC21,2.9538,58.92,-0.2462,0.0658,0.312,0.121263,23.951,-399.721014,-399.715323,-399.714379,-399.750476,8
19597,OC1C2OC1C1CC21,1.8507,62.5,-0.2537,0.0808,0.3345,0.132702,24.932,-383.67727,-383.671399,-383.670454,-383.706834,8
19598,OC1C2OC1C1NC21,2.6559,59.11,-0.2425,0.0699,0.3124,0.1211,24.156,-399.716921,-399.711187,-399.710243,-399.746404,8
19599,OC1C2OC1C1OC21,1.5234,55.06,-0.254,0.0611,0.3151,0.108233,23.444,-419.59834,-419.592687,-419.591743,-419.627803,8
19600,CC1C2C3C(N13)C2=O,2.3479,64.08,-0.2348,-0.0072,0.2276,0.119068,25.238,-362.612996,-362.606507,-362.605563,-362.643439,8
19601,CC1C2C3C1C(=O)N23,4.375,64.2,-0.247,0.0031,0.25,0.119207,25.153,-362.621432,-362.614945,-362.614,-362.651882,8
19602,CC1C2C3C2C(=O)C13,3.4681,67.65,-0.2341,0.0092,0.2433,0.130959,26.064,-346.577028,-346.57043,-346.569485,-346.607555,8
19603,CC1C2C3C2C(=O)N13,4.1415,63.96,-0.2428,0.0021,0.2449,0.11917,25.2,-362.6151,-362.608624,-362.60768,-362.645523,8
19604,CC1C2C3N2C1C3=O,3.1168,64.26,-0.248,-0.0152,0.2328,0.119496,25.06,-362.622149,-362.615656,-362.614712,-362.652664,8
19605,CN1C2C3C2C(=O)C13,2.7845,64.33,-0.2134,0.0022,0.2155,0.118964,25.282,-362.604365,-362.597909,-362.596965,-362.634726,8
19606,OC1C2C3C1C(=O)N23,3.7444,57.19,-0.248,-0.0026,0.2454,0.095636,23.94,-398.542874,-398.536642,-398.535698,-398.573121,8
19607,OC1C2C3C2C(=O)C13,3.7084,60.64,-0.2362,0.0078,0.2441,0.107451,24.765,-382.503165,-382.49682,-382.495876,-382.533512,8
19608,OC1C2C3N2C1C3=O,3.2315,57.54,-0.2504,-0.0162,0.2342,0.095894,23.821,-398.546558,-398.540316,-398.539372,-398.576875,8
19609,CC1C2C3C(C)C1N23,1.7849,73.92,-0.2394,0.0713,0.3106,0.166546,28.788,-327.870348,-327.862907,-327.861963,-327.901832,8
19610,CC1C2C3C(C2O)N13,1.201,66.69,-0.2315,0.0683,0.2998,0.142636,27.602,-363.787203,-363.780227,-363.779283,-363.817966,8
19611,CC1C2C3C(O)C1N23,1.6021,66.9,-0.2467,0.0581,0.3048,0.143188,27.442,-363.800656,-363.793637,-363.792693,-363.831458,8
19612,CC1C2C3C1C(C)N23,1.6749,74.17,-0.2318,0.0888,0.3207,0.166061,28.873,-327.864857,-327.857565,-327.856621,-327.895893,8
19613,CC1C2C3C2C1C3C,0.2136,77.99,-0.2429,0.0983,0.3412,0.177814,29.696,-311.824802,-311.817443,-311.816499,-311.855817,8
19614,CC1C2C3C2C1C3O,1.8055,70.41,-0.2415,0.0839,0.3255,0.154465,28.399,-347.748883,-347.741843,-347.740899,-347.779637,8
19615,OC1C2C3C(O)C1N23,2.2818,59.23,-0.2594,0.0444,0.3037,0.120645,25.241,-399.733334,-399.727082,-399.726137,-399.76335,8
19616,OC1C2C3C2C1C3O,2.2069,63.53,-0.2357,0.0744,0.3102,0.130863,27.204,-383.675804,-383.668953,-383.668008,-383.706418,8
19617,C1CC11C2C3C1CN23,1.7386,71.41,-0.2319,0.087,0.3189,0.143778,25.319,-326.635088,-326.62898,-326.628035,-326.664941,8
19618,C1CC11C2C3CC1C23,0.3536,75.2,-0.2374,0.0989,0.3362,0.155408,26.258,-310.597321,-310.591091,-310.590147,-310.627233,8
19619,C1CC11C2C3CC1N23,1.6841,71.39,-0.2316,0.079,0.3106,0.144117,25.213,-326.646678,-326.640562,-326.639617,-326.676564,8
19620,C1CC11C2C3CN1C23,1.6129,71.6,-0.222,0.0871,0.3091,0.143551,25.486,-326.627682,-326.621596,-326.620652,-326.657437,8
19621,C1CC11C2C3OC1C23,1.7384,67.65,-0.2282,0.0791,0.3073,0.131082,24.875,-346.508518,-346.502494,-346.501549,-346.538344,8
19622,C1CC11C2CC3C2N13,1.6519,71.53,-0.2368,0.0884,0.3253,0.143676,25.379,-326.638512,-326.632424,-326.63148,-326.668297,8
19623,C1NC11C2C3C1CN23,2.757,67.68,-0.2332,0.0743,0.3076,0.132633,24.35,-342.677785,-342.671859,-342.670915,-342.707506,8
19624,C1NC11C2C3CC1N23,2.5485,67.69,-0.2362,0.0727,0.309,0.132874,24.296,-342.686697,-342.680748,-342.679803,-342.716468,8
19625,C1NC11C2C3OC1C23,0.8628,63.84,-0.2279,0.0675,0.2954,0.119925,23.921,-362.548201,-362.542352,-362.541408,-362.5779,8
19626,C1OC11C2C3C1CN23,2.5307,63.89,-0.2439,0.0828,0.3267,0.120055,23.527,-362.562665,-362.556862,-362.555918,-362.59232,8
19627,C1OC11C2C3CC1C23,1.8211,67.57,-0.2464,0.0981,0.3445,0.131537,24.566,-346.521917,-346.51596,-346.515016,-346.551671,8
19628,C1OC11C2C3CC1N23,3.0236,63.96,-0.2452,0.0711,0.3163,0.120064,23.594,-362.569059,-362.563205,-362.562261,-362.598783,8
19629,C1OC11C2C3OC1C23,1.1823,60.01,-0.2325,0.0689,0.3015,0.107206,23.178,-382.430988,-382.425245,-382.424301,-382.460637,8
19630,C#CC12C3C4C(C13)N24,2.1066,68.75,-0.2258,0.0107,0.2365,0.094698,24.063,-324.162452,-324.156433,-324.155488,-324.192315,8
19631,C#CC12C3C4C1N4C23,1.4806,68.68,-0.2153,0.0197,0.235,0.094818,24.018,-324.163134,-324.157116,-324.156172,-324.193004,8
19632,C#CC12C3C4C3C1C24,0.9199,72.63,-0.2164,0.0314,0.2478,0.106316,25.112,-308.12103,-308.114868,-308.113923,-308.150967,8
19633,C#CC12C3C4C3N1C24,2.0248,68.46,-0.2198,0.0137,0.2335,0.094697,24.077,-324.161603,-324.155586,-324.154642,-324.191456,8
19634,N#CC12C3C4C(C13)N24,4.9957,62.52,-0.2494,-0.0129,0.2365,0.084505,21.866,-340.266386,-340.260745,-340.259801,-340.296077,8
19635,N#CC12C3C4C1N4C23,3.377,62.63,-0.2434,-0.0038,0.2397,0.084676,21.776,-340.268272,-340.262644,-340.2617,-340.297968,8
19636,N#CC12C3C4C3C1C24,4.5729,66.39,-0.2487,0.009,0.2577,0.09628,22.795,-324.227813,-324.222057,-324.221113,-324.257568,8
19637,N#CC12C3C4C3N1C24,4.9509,62.33,-0.2462,-0.0099,0.2363,0.084475,21.909,-340.265514,-340.259869,-340.258925,-340.295198,8
19638,O=CC12C3C4C(C13)N24,2.8718,61.9,-0.2345,-0.0372,0.1973,0.094693,22.889,-361.341611,-361.335515,-361.334571,-361.371978,8
19639,O=CC12C3C4C1N4C23,3.0033,63.17,-0.2366,-0.0288,0.2077,0.095061,22.655,-361.342894,-361.336924,-361.33598,-361.373133,8
19640,O=CC12C3C4C3C1C24,3.5291,66.75,-0.2353,-0.0179,0.2174,0.10664,23.667,-345.301824,-345.295736,-345.294791,-345.332109,8
19641,O=CC12C3C4C3N1C24,4.2732,62.13,-0.2313,-0.0418,0.1895,0.094605,22.926,-361.337156,-361.331047,-361.330103,-361.367593,8
19642,CCC12C3C4C(C13)N24,1.7155,70.43,-0.2113,0.0697,0.281,0.141946,26.749,-326.60724,-326.600365,-326.599421,-326.638297,8
19643,CCC12C3C4C1N4C23,2.0932,70.28,-0.209,0.0687,0.2777,0.142018,26.647,-326.603764,-326.596898,-326.595954,-326.634852,8
19644,CCC12C3C4C3C1C24,0.199,74.34,-0.2172,0.0851,0.3023,0.153494,27.703,-310.560841,-310.553848,-310.552904,-310.591961,8
19645,CCC12C3C4C3N1C24,1.738,70.26,-0.2102,0.069,0.2792,0.142126,26.671,-326.606655,-326.599839,-326.598895,-326.637556,8
19646,COC12C3C4C1N4C23,1.2939,63.4,-0.2115,0.0657,0.2772,0.118073,25.082,-362.514625,-362.508054,-362.50711,-362.545393,8
19647,COC12C3C4C3C1C24,1.1114,67.46,-0.2162,0.0833,0.2996,0.129543,26.167,-346.472916,-346.466216,-346.465272,-346.503709,8
19648,OCC12C3C4C(C13)N24,2.138,63.1,-0.2205,0.0565,0.2771,0.118835,25.2,-362.527552,-362.521014,-362.52007,-362.558417,8
19649,OCC12C3C4C1N4C23,2.0529,63.14,-0.2182,0.0517,0.2699,0.11861,25.363,-362.52301,-362.51634,-362.515396,-362.55403,8
19650,OCC12C3C4C3C1C24,1.4387,67.35,-0.2166,0.0641,0.2807,0.130029,26.406,-346.47909,-346.472267,-346.471323,-346.510129,8
19651,OCC12C3C4C3N1C24,2.6906,63.06,-0.2223,0.0576,0.2799,0.11927,24.803,-362.528566,-362.522267,-362.521323,-362.55892,8
19652,O=C1C2CC3CC2C13,3.1689,67.71,-0.233,-0.0042,0.2288,0.133517,23.454,-346.587659,-346.582018,-346.581074,-346.617206,8
19653,O=C1C2CC3CN2C13,3.4311,64.14,-0.2453,-0.0224,0.2229,0.12154,22.731,-362.615641,-362.610102,-362.609158,-362.645105,8
19654,O=C1C2CC3OC2C13,1.5643,59.85,-0.2379,-0.0196,0.2183,0.109129,22.183,-382.505011,-382.499573,-382.498629,-382.534435,8
19655,O=C1C2CN3CC2C13,2.9921,64.08,-0.2392,-0.02,0.2192,0.12166,22.71,-362.610289,-362.604758,-362.603814,-362.63975,8
19656,O=C1C2OC3CC2C13,3.2803,60.63,-0.2288,-0.0196,0.2092,0.108986,22.25,-382.500556,-382.495087,-382.494143,-382.530008,8
19657,CC1C2CC3CC2C13,0.1465,77.88,-0.2669,0.0943,0.3612,0.180294,27.102,-311.841396,-311.834992,-311.834048,-311.87148,8
19658,CC1C2CC3OC2C13,1.7706,69.92,-0.2364,0.0899,0.3263,0.156165,25.751,-347.762598,-347.756404,-347.75546,-347.792573,8
19659,CC1C2OC3CC2C13,1.5207,70.73,-0.2382,0.09,0.3282,0.155938,25.802,-347.764944,-347.758728,-347.757783,-347.794895,8
19660,CN1C2CC3OC2C13,1.159,66.87,-0.2146,0.0754,0.2899,0.14409,25.046,-363.79162,-363.785572,-363.784628,-363.821392,8
19661,OC1C2CC3CC2C13,1.3002,70.57,-0.2558,0.0769,0.3327,0.156961,25.766,-347.770125,-347.764041,-347.763097,-347.799877,8
19662,OC1C2CC3CN2C13,1.1139,66.84,-0.2288,0.064,0.2928,0.145335,24.939,-363.802955,-363.796978,-363.796034,-363.832652,8
19663,OC1C2CC3OC2C13,2.2342,62.66,-0.2376,0.0701,0.3077,0.132838,24.378,-383.690029,-383.684173,-383.683229,-383.719659,8
19664,OC1C2CN3CC2C13,2.8959,66.99,-0.2214,0.0678,0.2893,0.145243,24.968,-363.795884,-363.789915,-363.788971,-363.825565,8
19665,OC1C2OC3CC2C13,2.001,62.9,-0.2409,0.0779,0.3188,0.133085,24.008,-383.694114,-383.688435,-383.68749,-383.723569,8
19666,C#CC1C2C3C1CN23,1.2669,70.1,-0.2381,0.0454,0.2834,0.119467,25.27,-325.416022,-325.409683,-325.408739,-325.446288,8
19667,C#CC1C2C3CC1C23,0.8568,73.31,-0.2462,0.0459,0.2921,0.131279,26.135,-309.380272,-309.37385,-309.372906,-309.410568,8
19668,C#CC1C2C3CC1N23,1.2902,69.18,-0.2507,0.0358,0.2866,0.119918,25.102,-325.429147,-325.422827,-325.421883,-325.459445,8
19669,C#CC1C2C3CN1C23,1.7583,69.88,-0.2297,0.0272,0.2569,0.119425,25.331,-325.406282,-325.399984,-325.39904,-325.436457,8
19670,C#CC1C2C3OC1C23,1.9769,66.01,-0.2357,0.0372,0.273,0.106863,24.735,-345.291533,-345.285313,-345.284369,-345.321745,8
19671,C#CC1C2CC3C2N13,1.8508,69.73,-0.2399,0.0282,0.2681,0.119499,25.232,-325.417605,-325.411308,-325.410363,-325.447806,8
19672,N#CC1C2C3C1CN23,3.0272,64.79,-0.2608,0.0245,0.2852,0.109229,23.142,-341.523471,-341.517508,-341.516564,-341.553547,8
19673,N#CC1C2C3CC1C23,4.3015,67.84,-0.2711,0.0251,0.2962,0.121086,24.004,-325.488898,-325.482842,-325.481898,-325.519026,8
19674,N#CC1C2C3CC1N23,2.3287,63.96,-0.2689,0.0138,0.2826,0.109652,23.021,-341.536178,-341.530216,-341.529272,-341.566309,8
19675,N#CC1C2C3CN1C23,4.2904,64.4,-0.2516,0.005,0.2566,0.109124,23.267,-341.512672,-341.506726,-341.505782,-341.542681,8
19676,N#CC1C2C3NC1C23,5.5759,64.51,-0.234,0.0239,0.2579,0.109568,23.338,-341.5178,-341.51186,-341.510916,-341.547846,8
19677,N#CC1C2C3OC1C23,5.1843,60.63,-0.2573,0.015,0.2723,0.096635,22.623,-361.39915,-361.393301,-361.392357,-361.42917,8
19678,N#CC1C2CC3C2N13,4.4575,64.3,-0.2631,0.0061,0.2693,0.109175,23.186,-341.523983,-341.518034,-341.51709,-341.55402,8
19679,O=CC1C2C3C1CN23,2.2299,65.43,-0.252,-0.0258,0.2261,0.119645,24.021,-362.594994,-362.588728,-362.587784,-362.625619,8
19680,O=CC1C2C3CC1C23,2.7253,67.51,-0.2384,-0.0203,0.2181,0.131142,24.964,-346.555478,-346.549058,-346.548114,-346.586214,8
19681,O=CC1C2C3CC1N23,1.3824,63.7,-0.2412,-0.0309,0.2102,0.119771,23.967,-362.604275,-362.597946,-362.597002,-362.635011,8
19682,O=CC1C2C3CN1C23,3.4531,64.25,-0.2341,-0.0285,0.2055,0.119323,24.169,-362.580754,-362.574486,-362.573542,-362.611272,8
19683,O=CC1C2C3OC1C23,3.4231,60.45,-0.2382,-0.0296,0.2086,0.106929,23.643,-382.468674,-382.462426,-382.461482,-382.499527,8
19684,O=CC1C2CC3C2N13,3.546,64.08,-0.2469,-0.0292,0.2177,0.119324,24.06,-362.592705,-362.586396,-362.585452,-362.623354,8
19685,O=CN1C2C3CC1C23,3.9493,65.49,-0.2318,0.0182,0.25,0.12017,23.905,-362.61579,-362.609658,-362.608714,-362.646129,8
19686,CCC1C2C3C1CN23,1.8331,74.05,-0.2338,0.0828,0.3166,0.166743,27.894,-327.859748,-327.852636,-327.851692,-327.891038,8
19687,CCC1C2C3CC1C23,0.2332,77.52,-0.2424,0.0866,0.329,0.178623,28.727,-311.821412,-311.814232,-311.813288,-311.852786,8
19688,CCC1C2C3CC1N23,1.8246,73.53,-0.2389,0.0729,0.3118,0.167291,27.72,-327.871438,-327.864353,-327.863409,-327.902832,8
19689,CCC1C2C3OC1C23,1.6404,70.08,-0.2294,0.0746,0.304,0.154253,27.367,-347.736695,-347.729712,-347.728768,-347.767968,8
19690,CCC1C2CC3C2N13,1.5983,74.12,-0.2337,0.0937,0.3274,0.166828,27.919,-327.862112,-327.854993,-327.854049,-327.893518,8
19691,COC1C2C3C1CN23,2.2238,67.5,-0.2332,0.0805,0.3137,0.142879,26.222,-363.772473,-363.765617,-363.764673,-363.803554,8
19692,COC1C2C3CC1C23,1.1264,71.08,-0.2409,0.0876,0.3285,0.154741,27.039,-347.742201,-347.735235,-347.734291,-347.773462,8
19693,COC1C2C3CC1N23,1.5743,67.24,-0.2458,0.0685,0.3144,0.143318,26.085,-363.789888,-363.782999,-363.782055,-363.821203,8
19694,COC1C2C3OC1C23,2.0826,63.7,-0.2311,0.0743,0.3054,0.130288,25.651,-383.652302,-383.645524,-383.644579,-383.683571,8
19695,OCC1C2C3C1CN23,2.3109,67.06,-0.2358,0.0716,0.3074,0.143387,26.563,-363.780337,-363.773483,-363.772539,-363.811388,8
19696,OCC1C2C3CC1C23,1.6822,70.44,-0.2413,0.076,0.3173,0.155272,27.431,-347.741298,-347.734347,-347.733403,-347.772519,8
19697,OCC1C2C3CC1N23,2.8887,66.71,-0.2404,0.0696,0.31,0.143769,26.48,-363.790703,-363.783792,-363.782848,-363.82204,8
19698,OCC1C2C3CN1C23,2.7512,66.64,-0.2343,0.0652,0.2996,0.143777,26.414,-363.771065,-363.764342,-363.763397,-363.802106,8
19699,OCC1C2C3OC1C23,2.0115,62.53,-0.2373,0.0559,0.2932,0.130917,26.102,-383.657258,-383.650471,-383.649527,-383.688568,8
19700,OCC1C2CC3C2N13,2.7494,66.66,-0.2468,0.0756,0.3224,0.143851,26.331,-363.783204,-363.776506,-363.775562,-363.81414,8
19701,CC1C2C3C=CC2C13,0.2207,75.81,-0.2166,0.0093,0.226,0.155537,26.393,-310.613214,-310.606902,-310.605958,-310.643147,8
19702,CC1C2C3C=CC2N13,1.5551,72.15,-0.2128,-0.0049,0.2079,0.143802,25.713,-326.643252,-326.637005,-326.636061,-326.673166,8
19703,OC1C2C3C=CC2C13,1.3564,68.27,-0.2175,0.0084,0.2259,0.132032,25.127,-346.539877,-346.533848,-346.532904,-346.56956,8
19704,CC1C2C3CCC2C13,0.0319,78.75,-0.2821,0.1043,0.3864,0.179923,27.506,-311.840542,-311.833894,-311.83295,-311.870883,8
19705,CC1C2C3COC2C13,1.5932,71.06,-0.2334,0.1003,0.3336,0.155877,25.998,-347.760463,-347.754107,-347.753163,-347.790568,8
19706,CN1C2C3COC2C13,0.3636,67.89,-0.215,0.0877,0.3027,0.143658,25.448,-363.783056,-363.776768,-363.775824,-363.813107,8
19707,OC1C2C3CCC2C13,1.6751,70.82,-0.2494,0.0783,0.3277,0.156419,26.309,-347.7672,-347.760817,-347.759872,-347.797319,8
19708,OC1C2C3CCN2C13,1.1662,67.65,-0.232,0.0746,0.3066,0.14452,25.567,-363.797665,-363.791409,-363.790465,-363.827662,8
19709,OC1C2C3COC2C13,1.7167,63.61,-0.2342,0.0778,0.312,0.13236,24.737,-383.686082,-383.680011,-383.679067,-383.715942,8
19710,C1C2C1C1CC2C=C1,0.2039,73.89,-0.2357,0.0198,0.2556,0.157852,24.727,-310.649682,-310.644146,-310.643202,-310.678748,8
19711,C1C2C1C1OC2C=C1,1.5607,65.97,-0.234,0.0085,0.2424,0.133619,23.407,-346.567746,-346.562385,-346.561441,-346.596739,8
19712,C1C2C=CC1C1OC21,1.8327,65.86,-0.2325,0.0049,0.2374,0.133837,23.201,-346.578898,-346.573582,-346.572638,-346.607866,8
19713,N1C2C1C1OC2C=C1,1.7019,62.6,-0.2338,0.0144,0.2482,0.121862,22.764,-362.605399,-362.600111,-362.599167,-362.634365,8
19714,N1C2C=CC1C1OC21,3.0815,62.25,-0.2206,-0.0032,0.2173,0.122169,22.602,-362.611716,-362.606479,-362.605535,-362.640645,8
19715,O1C2C1C1OC2C=C1,0.151,58.46,-0.2395,0.0036,0.2431,0.109079,22.034,-382.487845,-382.482649,-382.481705,-382.516771,8
19716,C1C2C1C1CC2CO1,1.6248,69.26,-0.2412,0.0872,0.3284,0.157876,24.544,-347.789161,-347.783565,-347.78262,-347.81838,8
19717,C1C2C1C1CCC2C1,0.1709,76.14,-0.2535,0.0856,0.3391,0.182205,25.989,-311.867506,-311.861703,-311.860759,-311.896837,8
19718,C1C2C1C1CCC2O1,1.4027,68.46,-0.2463,0.0814,0.3277,0.158111,24.596,-347.792647,-347.787026,-347.786082,-347.821911,8
19719,C1C2C1C1OCC2O1,1.7721,61.48,-0.253,0.0825,0.3355,0.134042,22.962,-383.716848,-383.711488,-383.710544,-383.745957,8
19720,C1C2C3CC(CO3)N12,0.6558,66.03,-0.2249,0.0956,0.3205,0.146204,23.605,-363.826033,-363.82059,-363.819645,-363.855147,8
19721,C1CC2CC1C1OC21,1.9265,68.78,-0.2537,0.0899,0.3436,0.158024,24.498,-347.802569,-347.796883,-347.795939,-347.831949,8
19722,C1CC2OC1C1NC21,2.9809,65.89,-0.2315,0.0771,0.3086,0.146412,23.887,-363.839395,-363.833784,-363.83284,-363.868755,8
19723,C1CC2OC1C1OC21,2.9111,61.77,-0.2522,0.0888,0.341,0.133687,23.088,-383.722786,-383.717272,-383.716328,-383.752118,8
19724,C1OC2CC1C1NC21,1.5099,65.83,-0.2346,0.0793,0.3139,0.146649,23.769,-363.835483,-363.829957,-363.829013,-363.864719,8
19725,C1OC2CC1C1OC21,1.1993,61.73,-0.246,0.0862,0.3322,0.13383,23.044,-383.71879,-383.713344,-383.7124,-383.748006,8
19726,C1OC2OC1C1NC21,2.7176,58.65,-0.2407,0.0741,0.3148,0.122425,22.247,-399.760543,-399.75522,-399.754276,-399.789698,8
19727,C1OC2OC1C1OC21,2.1423,54.56,-0.2584,0.0832,0.3416,0.109655,21.476,-419.642619,-419.63739,-419.636446,-419.671742,8
19728,C1C2CC3C=CC2C13,0.1837,74.74,-0.2278,0.0201,0.2479,0.158467,23.917,-310.659307,-310.65397,-310.653026,-310.688228,8
19729,C1C2OC3C2C=CC13,1.5913,67.01,-0.2325,0.0079,0.2405,0.134178,22.636,-346.579663,-346.574497,-346.573553,-346.608517,8
19730,C1C2OC3C=CC2C13,1.397,67.7,-0.2391,0.0072,0.2463,0.134017,22.719,-346.579887,-346.574718,-346.573774,-346.608705,8
19731,C1C2C3COC2CN13,1.286,65.9,-0.222,0.0925,0.3145,0.146868,22.88,-363.822734,-363.817428,-363.816484,-363.851787,8
19732,C1C2CC3CCC2C13,0.1051,76.79,-0.2757,0.0906,0.3663,0.182465,25.292,-311.875543,-311.869826,-311.868881,-311.904878,8
19733,C1C2CC3COC2C13,1.4727,69.54,-0.233,0.0964,0.3295,0.15845,23.754,-347.79756,-347.792094,-347.79115,-347.826733,8
19734,C1C2CC3OCC2C13,1.6018,69.62,-0.2351,0.0941,0.3292,0.158456,23.751,-347.796047,-347.790582,-347.789637,-347.825227,8
19735,C1C2OC3CCC2C13,1.5499,69.82,-0.2319,0.0922,0.3241,0.158033,24.072,-347.79769,-347.792124,-347.79118,-347.826963,8
19736,C1C2OC3COC2C13,1.8542,62.69,-0.2272,0.0933,0.3205,0.13402,22.479,-383.716105,-383.710827,-383.709883,-383.745166,8
19737,C1C2OC3OCC2C13,2.5224,62.4,-0.243,0.0934,0.3364,0.134322,22.342,-383.723484,-383.718238,-383.717293,-383.752535,8
19738,C1CC2CC3OC2C13,1.8094,68.9,-0.2356,0.0863,0.3219,0.158267,24.013,-347.795144,-347.789599,-347.788654,-347.824413,8
19739,C1OC2C3CC1C2O3,1.2299,61.92,-0.2461,0.0795,0.3256,0.134134,22.486,-383.715663,-383.710362,-383.709418,-383.744779,8
19740,C1OC2CC3OC2C13,1.2231,61.92,-0.2328,0.086,0.3188,0.134123,22.511,-383.713539,-383.708239,-383.707295,-383.742653,8
19741,C1=CC2C3C=CC2C13,0.0,71.83,-0.2187,-0.0206,0.1981,0.133295,23.515,-309.418066,-309.41272,-309.411776,-309.446951,8
19742,C1CC2C3C=CC2C13,0.3087,74.91,-0.2142,0.0179,0.2321,0.157633,24.568,-310.650406,-310.644764,-310.64382,-310.679653,8
19743,C1OC2C3C=CC2C13,1.2304,68.06,-0.2222,0.0111,0.2334,0.133523,23.113,-346.570484,-346.56511,-346.564166,-346.599531,8
19744,C1CC2C3CCC2C13,0.0,77.48,-0.2725,0.094,0.3664,0.182372,25.473,-311.878205,-311.87232,-311.871376,-311.907747,8
19745,C1CC2C3COC2C13,1.654,70.08,-0.2281,0.0922,0.3203,0.157933,24.226,-347.794753,-347.789034,-347.78809,-347.824214,8
19746,C1OC2C3COC2C13,1.5207,62.85,-0.2204,0.0872,0.3076,0.133801,22.776,-383.709223,-383.703762,-383.702818,-383.738495,8
19747,O=C1C2C3CC1CC23,3.2459,66.74,-0.2312,-0.0046,0.2266,0.134229,23.406,-346.634534,-346.62893,-346.627986,-346.664011,8
19748,O=C1C2C3CC1CN23,2.5413,63.15,-0.24,-0.0214,0.2187,0.122369,22.566,-362.670115,-362.664623,-362.663679,-362.699523,8
19749,O=C1C2C3CC1OC23,3.0831,59.3,-0.2268,-0.0193,0.2074,0.109679,22.157,-382.545185,-382.539776,-382.538832,-382.574552,8
19750,O=C1C2C3OC1OC23,2.866,51.7,-0.2346,-0.0328,0.2018,0.085379,20.7,-418.459275,-418.454116,-418.453172,-418.488483,8
19751,CC1C2C3CC1CC23,0.0458,76.52,-0.2583,0.0925,0.3508,0.181064,27.068,-311.888467,-311.882127,-311.881183,-311.918405,8
19752,CC1C2C3CC1CN23,1.7309,72.74,-0.2328,0.0883,0.3211,0.169416,26.16,-327.928218,-327.92198,-327.921036,-327.958128,8
19753,CC1C2C3CC1OC23,1.4676,68.93,-0.2275,0.093,0.3205,0.156832,25.699,-347.80555,-347.799402,-347.798458,-347.835425,8
19754,CC1C2C3OC1OC23,1.8098,61.4,-0.2388,0.0909,0.3297,0.132725,24.126,-383.728302,-383.722415,-383.721471,-383.758013,8
19755,CC1C2CC3C(C2)N13,1.5629,72.96,-0.2339,0.0918,0.3257,0.169258,26.246,-327.93096,-327.924719,-327.923775,-327.960849,8
19756,OC1C2C3CC1CC23,1.6344,68.97,-0.2494,0.0784,0.3277,0.157535,25.922,-347.81437,-347.808245,-347.8073,-347.844151,8
19757,OC1C2C3CC1CN23,2.3307,65.63,-0.2353,0.0674,0.3027,0.1459,24.914,-363.852135,-363.846178,-363.845234,-363.881777,8
19758,OC1C2C3CC1OC23,0.7266,61.87,-0.2286,0.0685,0.2971,0.13334,24.429,-383.729424,-383.723567,-383.722623,-383.759014,8
19759,OC1C2C3OC1OC23,1.7009,53.95,-0.2393,0.0832,0.3225,0.109515,22.608,-419.652448,-419.646987,-419.646043,-419.681772,8
19760,C1C2C3CC1C=CC23,0.4667,74.28,-0.22,0.0274,0.2475,0.158692,24.415,-310.689076,-310.683571,-310.682627,-310.718119,8
19761,C1C2C3OC1C=CC23,1.3462,66.9,-0.2248,0.0152,0.24,0.134368,23.065,-346.605677,-346.600396,-346.599452,-346.634588,8
19762,O1C2C3OC1C=CC23,1.4576,59.56,-0.2333,0.0046,0.238,0.110043,21.627,-382.525263,-382.520224,-382.51928,-382.554028,8
19763,C1C2C3CC1CCC23,0.027,76.16,-0.2536,0.0804,0.334,0.182552,25.89,-311.893064,-311.886993,-311.886049,-311.922932,8
19764,C1C2C3CC1COC23,1.4781,69.28,-0.2176,0.0811,0.2986,0.158143,24.452,-347.808316,-347.80248,-347.801535,-347.838023,8
19765,C1C2C3CC1OCC23,1.5043,69.51,-0.2291,0.0838,0.313,0.158143,24.54,-347.812469,-347.806632,-347.805688,-347.842109,8
19766,C1C2C3CCC1OC23,1.3651,68.83,-0.22,0.0824,0.3024,0.15835,24.497,-347.812025,-347.8062,-347.805256,-347.841692,8
19767,C1C2C3COC1CN23,0.8124,65.94,-0.2219,0.0865,0.3084,0.146413,23.649,-363.85004,-363.844353,-363.843408,-363.879538,8
19768,C1C2C3COC1OC23,2.1765,61.87,-0.2325,0.0838,0.3163,0.134232,22.929,-383.736481,-383.730933,-383.729989,-383.765945,8
19769,C1C2C3OC1COC23,1.301,62.02,-0.2199,0.0795,0.2994,0.133976,23.041,-383.723893,-383.718336,-383.717392,-383.75331,8
19770,C1CC2OC3C1C3O2,1.5081,61.54,-0.2238,0.0846,0.3084,0.134091,23.038,-383.732913,-383.727309,-383.726365,-383.762485,8
19771,C1NC2C3OC1OC23,1.3815,58.19,-0.2029,0.0717,0.2746,0.122569,22.513,-399.765191,-399.759699,-399.758755,-399.79461,8
19772,C1OC2C3OC1OC23,0.575,54.89,-0.229,0.0662,0.2952,0.109699,21.549,-419.64088,-419.635552,-419.634608,-419.67018,8
19773,N=C1C2OC2C2CN12,2.7389,62.2,-0.249,-0.0159,0.2331,0.109232,23.231,-378.674235,-378.668404,-378.66746,-378.704015,8
19774,O=C1C2CC2C2CC12,3.2919,67.47,-0.2326,-0.0184,0.2142,0.132603,25.16,-346.600269,-346.594096,-346.593152,-346.630359,8
19775,O=C1C2CC2C2CN12,4.1487,63.92,-0.2484,-0.0133,0.2351,0.120927,24.132,-362.646329,-362.640304,-362.63936,-362.676303,8
19776,O=C1C2CC2C2NC12,3.548,64.18,-0.2276,-0.0245,0.2031,0.121137,24.325,-362.640975,-362.634953,-362.634009,-362.670938,8
19777,O=C1C2CC2C2OC12,3.187,60.34,-0.2417,-0.0379,0.2039,0.108402,23.527,-382.523327,-382.5174,-382.516456,-382.553254,8
19778,O=C1C2CC2N2CC12,2.4588,64.2,-0.2423,-0.0314,0.2109,0.120551,24.336,-362.632573,-362.626512,-362.625568,-362.662585,8
19779,O=C1C2NC2C2CN12,4.5626,60.68,-0.2401,-0.0191,0.2209,0.109461,23.306,-378.685915,-378.680043,-378.679099,-378.715759,8
19780,O=C1C2NC2C2NC12,3.9737,60.98,-0.2221,-0.0334,0.1887,0.10927,23.69,-378.671129,-378.665153,-378.664209,-378.701117,8
19781,O=C1C2NC2C2OC12,4.0078,57.06,-0.2371,-0.0462,0.1909,0.096572,22.857,-398.553229,-398.547361,-398.546417,-398.583168,8
19782,O=C1C2OC2C2CN12,3.7356,57.08,-0.2512,-0.0331,0.2181,0.096712,22.489,-398.567413,-398.561642,-398.560698,-398.597219,8
19783,O=C1C2OC2C2OC12,3.5541,53.11,-0.2504,-0.0595,0.1909,0.083809,22.071,-418.433717,-418.427942,-418.426997,-418.463625,8
19784,O=C1N2CC2C2CN12,4.8078,60.09,-0.2479,-0.0087,0.2392,0.10933,23.076,-378.68899,-378.683138,-378.682194,-378.718808,8
19785,CC1C2CC2C2CC12,0.3628,76.56,-0.2404,0.0792,0.3196,0.179418,28.896,-311.851812,-311.844858,-311.843913,-311.882413,8
19786,CC1C2CC2C2OC12,1.8283,69.59,-0.2537,0.0803,0.334,0.155371,27.178,-347.783132,-347.776419,-347.775475,-347.813621,8
19787,CC1C2NC2C2CN12,2.2244,70.2,-0.2189,0.0718,0.2907,0.156417,27.023,-343.935324,-343.9287,-343.927756,-343.965658,8
19788,CC1C2NC2C2NC12,2.4679,70.36,-0.2213,0.0664,0.2878,0.156424,27.225,-343.933695,-343.926988,-343.926043,-343.964174,8
19789,CC1C2NC2C2OC12,3.0961,66.43,-0.2384,0.0692,0.3076,0.143735,26.4,-363.818946,-363.812337,-363.811393,-363.849394,8
19790,CC1C2OC2C2CN12,1.0269,66.41,-0.224,0.0704,0.2944,0.143543,26.28,-363.82008,-363.813521,-363.812576,-363.850425,8
19791,CC1C2OC2C2OC12,3.106,62.52,-0.2599,0.057,0.3168,0.130986,25.604,-383.702823,-383.696309,-383.695365,-383.733236,8
19792,OC1C2CC2C2CC12,1.4751,69.43,-0.2429,0.0683,0.3111,0.155842,27.639,-347.775863,-347.769133,-347.768189,-347.806345,8
19793,OC1C2CC2C2NC12,2.571,65.78,-0.2336,0.0644,0.2981,0.144977,26.422,-363.822862,-363.81646,-363.815516,-363.853074,8
19794,OC1C2CC2C2OC12,2.1177,62.02,-0.2516,0.065,0.3166,0.132084,25.786,-383.706396,-383.700007,-383.699063,-383.736669,8
19795,OC1C2CC2N2CC12,1.1836,66.05,-0.2262,0.058,0.2843,0.144095,26.684,-363.80998,-363.803427,-363.802483,-363.840294,8
19796,OC1C2NC2C2NC12,3.261,62.56,-0.2238,0.0592,0.283,0.133409,25.59,-379.860373,-379.854111,-379.853167,-379.890454,8
19797,OC1C2NC2C2OC12,3.5908,58.73,-0.2402,0.0589,0.2991,0.120648,24.801,-399.743741,-399.737562,-399.736618,-399.773811,8
19798,OC1C2OC2C2OC12,3.2556,54.92,-0.2545,0.0423,0.2968,0.107836,24.045,-419.625517,-419.619413,-419.618468,-419.655592,8
19799,N=C1OC2C3CC3C12,2.8272,64.78,-0.2586,0.0222,0.2808,0.120549,24.094,-362.61425,-362.608287,-362.607342,-362.644173,8
19800,N=C1OC2C3CN3C12,2.5513,61.7,-0.2504,0.0014,0.2518,0.108752,23.267,-378.647967,-378.642119,-378.641175,-378.677796,8
19801,N=C1OC2C3NC3C12,4.0614,61.65,-0.2427,0.0264,0.2691,0.108872,23.36,-378.648688,-378.642866,-378.641922,-378.678478,8
19802,N=C1OC2C3OC3C12,3.6187,57.82,-0.2645,0.0168,0.2813,0.096144,22.542,-398.531715,-398.525995,-398.525051,-398.561478,8
19803,O=C1CC2C1C1CN21,1.2118,63.76,-0.2339,-0.0325,0.2014,0.11939,24.586,-362.600722,-362.594552,-362.593608,-362.630918,8
19804,O=C1CC2C3CC3C12,2.9468,67.31,-0.2294,-0.0223,0.2071,0.131145,25.4,-346.565034,-346.558731,-346.557787,-346.595371,8
19805,O=C1CC2C3CC3N12,3.6525,64.01,-0.2399,-0.0067,0.2332,0.120176,24.141,-362.620539,-362.614495,-362.613551,-362.65055,8
19806,O=C1CC2C3CN3C12,3.151,64.12,-0.2357,-0.039,0.1967,0.119404,24.583,-362.599404,-362.593213,-362.592269,-362.62962,8
19807,O=C1CC2C3NC3C12,4.0909,64.16,-0.222,-0.0148,0.2071,0.11962,24.64,-362.605335,-362.599166,-362.598222,-362.635574,8
19808,O=C1CC2C3OC3C12,3.7769,60.32,-0.2375,-0.0237,0.2138,0.106791,23.891,-382.48905,-382.482963,-382.482018,-382.519298,8
19809,O=C1CN2C3CC3C12,2.2424,63.98,-0.2373,-0.0328,0.2045,0.119473,24.417,-362.59907,-362.592939,-362.591995,-362.629246,8
19810,O=C1NC2C3CC3C12,3.776,63.78,-0.2359,0.0257,0.2616,0.120725,24.455,-362.637346,-362.631275,-362.630331,-362.66736,8
19811,O=C1NC2C3CN3C12,3.9656,60.68,-0.2444,0.0061,0.2505,0.108965,23.598,-378.671373,-378.665425,-378.664481,-378.701284,8
19812,O=C1NC2C3NC3C12,4.8371,60.57,-0.2299,0.0264,0.2564,0.109183,23.661,-378.674239,-378.668331,-378.667387,-378.704083,8
19813,O=C1NC2C3OC3C12,4.4204,56.81,-0.2464,0.0174,0.2638,0.096422,22.87,-398.557464,-398.551654,-398.550709,-398.587283,8
19814,O=C1OC2C3CC3C12,4.2555,59.57,-0.2584,0.0041,0.2625,0.108565,23.064,-382.518384,-382.512577,-382.511632,-382.548238,8
19815,O=C1OC2C3CN3C12,3.3543,56.53,-0.261,-0.0167,0.2443,0.096736,22.256,-398.551188,-398.545486,-398.544542,-398.580967,8
19816,O=C1OC2C3NC3C12,5.5755,56.47,-0.2474,0.0094,0.2568,0.096867,22.337,-398.553233,-398.547567,-398.546623,-398.582957,8
19817,O=C1OC2C3OC3C12,5.1366,52.69,-0.2713,-0.001,0.2703,0.084139,21.517,-418.435579,-418.430014,-418.42907,-418.465277,8
19818,CC1CC2C3CC3C12,0.2526,77.19,-0.23,0.0804,0.3105,0.178718,28.852,-311.814801,-311.807798,-311.806854,-311.845483,8
19819,CC1CC2C3OC3C12,1.6869,70.06,-0.2497,0.0716,0.3213,0.154415,27.271,-347.742646,-347.735891,-347.734947,-347.773169,8
19820,CC1OC2C3CC3C12,1.7113,70.21,-0.2416,0.0726,0.3142,0.154877,27.173,-347.743054,-347.736353,-347.735409,-347.773509,8
19821,CC1OC2C3CN3C12,0.5521,66.77,-0.2288,0.0563,0.2851,0.143019,26.429,-363.777646,-363.771003,-363.770059,-363.808119,8
19822,CC1OC2C3NC3C12,2.9174,67.15,-0.2282,0.0676,0.2958,0.143104,26.469,-363.779379,-363.772783,-363.771839,-363.809759,8
19823,CC1OC2C3OC3C12,2.6737,63.15,-0.2458,0.0543,0.3,0.130369,25.672,-383.664251,-383.657757,-383.656813,-383.694585,8
19824,OC1CC2C1C1CN21,2.0267,66.66,-0.2241,0.065,0.2891,0.143251,26.82,-363.778874,-363.77226,-363.771316,-363.809265,8
19825,OC1CC2C3CC3C12,1.2583,70.16,-0.2299,0.0674,0.2973,0.155172,27.562,-347.74083,-347.734132,-347.733188,-347.771227,8
19826,OC1CC2C3CN3C12,2.9074,66.62,-0.219,0.0547,0.2736,0.143524,26.727,-363.776906,-363.770312,-363.769368,-363.80722,8
19827,OC1CC2C3NC3C12,3.2119,66.45,-0.2275,0.0643,0.2918,0.144467,25.962,-363.78848,-363.782277,-363.781333,-363.818429,8
19828,OC1CC2C3OC3C12,2.759,62.49,-0.2461,0.0632,0.3093,0.131517,25.429,-383.671733,-383.665541,-383.664596,-383.701732,8
19829,OC1CN2C3CC3C12,1.4105,66.89,-0.2146,0.0562,0.2707,0.143555,26.575,-363.777006,-363.77046,-363.769516,-363.80729,8
19830,C1C2C=CC3CC3C12,0.4267,76.05,-0.2213,0.0253,0.2465,0.157115,26.29,-310.657003,-310.650763,-310.649819,-310.686955,8
19831,C1C2C=CC3NC3C12,1.466,72.68,-0.2262,0.017,0.2432,0.145825,25.356,-326.69974,-326.693689,-326.692745,-326.729519,8
19832,C1C2C=CC3OC3C12,1.8709,68.65,-0.238,0.0019,0.2399,0.133122,24.567,-346.584834,-346.578892,-346.577948,-346.61455,8
19833,N1C2C=CC3NC3C12,2.8259,68.76,-0.2268,0.0012,0.2281,0.134713,24.312,-342.743509,-342.737648,-342.736704,-342.773141,8
19834,N1C2C=CC3OC3C12,2.4771,64.85,-0.2396,-0.0144,0.2252,0.121979,23.537,-362.626861,-362.621102,-362.620157,-362.65644,8
19835,O1C2C=CC3OC3C12,3.2018,61.32,-0.2598,-0.0206,0.2392,0.108624,23.018,-382.501618,-382.49587,-382.494925,-382.531265,8
19836,C1C2C3NC3CCN12,1.9706,70.37,-0.219,0.067,0.286,0.15773,26.084,-343.935001,-343.928711,-343.927767,-343.965036,8
19837,C1C2C3OC3CCN12,1.17,66.55,-0.2286,0.0667,0.2953,0.144806,25.382,-363.819637,-363.813389,-363.812445,-363.849728,8
19838,C1C2CCC3CC3C12,0.2818,76.79,-0.2377,0.0792,0.3168,0.180925,27.806,-311.857118,-311.850577,-311.849633,-311.887277,8
19839,C1C2CCC3OC3C12,1.7786,69.87,-0.2532,0.0839,0.3371,0.156812,26.137,-347.788896,-347.782562,-347.781618,-347.818995,8
19840,C1C2COC3CC3C12,1.397,70.23,-0.2365,0.0824,0.3189,0.156595,26.277,-347.77624,-347.76996,-347.769015,-347.806202,8
19841,C1C2OCC3CN3C12,1.3387,66.63,-0.2184,0.0828,0.3012,0.144767,25.515,-363.802762,-363.796624,-363.795679,-363.832594,8
19842,C1C2OCC3NC3C12,2.6729,67.16,-0.2337,0.07,0.3037,0.145133,25.429,-363.81785,-363.811676,-363.810732,-363.847788,8
19843,C1C2OCC3OC3C12,2.4461,63.37,-0.2523,0.0826,0.3349,0.1323,24.674,-383.702262,-383.69615,-383.695206,-383.732217,8
19844,C1CC2NC2C2NC12,2.3682,70.46,-0.2261,0.0664,0.2925,0.15809,26.096,-343.941713,-343.935434,-343.93449,-343.971751,8
19845,C1CC2OC2C2NC12,3.0739,66.66,-0.2402,0.0679,0.3081,0.145285,25.316,-363.826702,-363.820497,-363.819553,-363.856742,8
19846,C1CC2OC2C2OC12,3.196,62.68,-0.2652,0.0632,0.3284,0.13249,24.554,-383.710023,-383.703893,-383.702949,-383.74007,8
19847,C1C2C1C1=CCCC21,0.4462,77.83,-0.2198,0.0211,0.2409,0.156303,26.035,-310.625639,-310.619383,-310.618439,-310.65566,8
19848,C1C2C1C1=CCOC21,1.5135,70.45,-0.2278,0.0041,0.2319,0.132294,24.392,-346.541279,-346.535241,-346.534297,-346.571207,8
19849,C1C2C3CCN=C3N12,3.2961,68.4,-0.2357,-0.0006,0.2351,0.133331,24.17,-342.721683,-342.715703,-342.714759,-342.751507,8
19850,C1CC2C3NC3C2=C1,1.4399,74.47,-0.2231,0.0136,0.2366,0.144702,25.317,-326.66001,-326.653853,-326.652909,-326.689994,8
19851,C1CC2C3OC3C2=C1,1.4937,70.16,-0.2361,0.0034,0.2395,0.132019,24.527,-346.543223,-346.537168,-346.536224,-346.57317,8
19852,C1OC2C3NC3C2=C1,2.2412,67.23,-0.2272,-0.0025,0.2247,0.120501,23.717,-362.572684,-362.566709,-362.565765,-362.602649,8
19853,C1OC2C3OC3C2=C1,2.0914,63.0,-0.2394,-0.0123,0.2271,0.107778,22.944,-382.454993,-382.449116,-382.448172,-382.484918,8
19854,C1C2C1C1C=CCC21,0.2477,74.87,-0.2354,0.0278,0.2632,0.156803,25.505,-310.646741,-310.640683,-310.639739,-310.676536,8
19855,C1C2C1C1N=COC21,1.8026,62.66,-0.2469,0.0198,0.2667,0.121979,22.637,-362.640089,-362.634532,-362.633588,-362.669534,8
19856,C1C=CC2C3OC3C12,1.6665,67.84,-0.2372,0.0265,0.2637,0.132446,24.018,-346.569326,-346.563452,-346.562508,-346.599064,8
19857,N1C2C1C1N=COC21,3.0017,59.58,-0.2384,0.0262,0.2647,0.110295,21.896,-378.675325,-378.669908,-378.668964,-378.704636,8
19858,O1C2C1C1N=COC21,2.6447,55.83,-0.2536,0.0168,0.2704,0.097511,21.092,-398.558806,-398.553487,-398.552543,-398.588081,8
19859,C1C2C1C1CCCC21,0.2471,76.7,-0.2397,0.0818,0.3215,0.18086,27.023,-311.851344,-311.844954,-311.84401,-311.88152,8
19860,C1C2C1C1COCC21,1.6364,69.76,-0.23,0.0858,0.3158,0.156854,25.399,-347.772928,-347.766732,-347.765787,-347.802983,8
19861,C1C2C1C1OCCC21,1.5767,69.35,-0.2357,0.0811,0.3168,0.15675,25.531,-347.773873,-347.767489,-347.766545,-347.804432,8
19862,C1C2C1C1OCOC21,1.3635,62.63,-0.2551,0.0815,0.3366,0.132917,23.759,-383.702353,-383.69639,-383.695446,-383.732342,8
19863,C1C2C3COCC3N12,1.4958,66.11,-0.2322,0.0797,0.3119,0.145368,24.461,-363.810573,-363.804556,-363.803612,-363.84044,8
19864,C1C2C3OCCC3N12,0.9378,65.76,-0.2356,0.0715,0.3071,0.145114,24.667,-363.810646,-363.804429,-363.803485,-363.841002,8
19865,C1CC2C3NC3C2O1,2.4053,66.25,-0.2197,0.0742,0.2939,0.145479,24.672,-363.81383,-363.807741,-363.806797,-363.843874,8
19866,C1CC2C3OC3C2C1,1.7084,69.68,-0.249,0.0855,0.3345,0.156549,25.532,-347.776999,-347.770785,-347.769841,-347.807133,8
19867,C1CC2C3OC3C2O1,2.1536,62.38,-0.2333,0.0751,0.3084,0.132631,23.922,-383.697972,-383.691973,-383.691029,-383.727986,8
19868,C1OC2C3NC3C2O1,2.7644,59.22,-0.2247,0.0695,0.2942,0.121486,23.019,-399.737461,-399.731675,-399.730731,-399.767242,8
19869,C1OC2C3OC3C2O1,2.2126,55.37,-0.2377,0.0616,0.2993,0.108652,22.24,-419.620482,-419.614786,-419.613842,-419.650236,8
19870,C1OCC2C3NC3C12,3.1384,66.16,-0.2212,0.073,0.2942,0.145545,24.618,-363.808321,-363.802237,-363.801292,-363.838401,8
19871,C1OCC2C3OC3C12,2.5497,62.32,-0.2401,0.0723,0.3124,0.132728,23.847,-383.692673,-383.686673,-383.685729,-383.722736,8
19872,CC1C2C3NC3CN12,2.1227,70.72,-0.2112,0.0699,0.2812,0.156181,27.205,-343.928302,-343.921506,-343.920562,-343.958917,8
19873,CC1C2C3OC3CN12,0.7568,66.82,-0.2187,0.0649,0.2836,0.14339,26.425,-363.814103,-363.807401,-363.806457,-363.844686,8
19874,CC1C2CC3CC3C12,0.2294,76.92,-0.2353,0.0764,0.3117,0.179828,28.707,-311.844442,-311.837485,-311.836541,-311.875096,8
19875,CC1C2CC3OC3C12,1.8108,70.09,-0.2511,0.0791,0.3302,0.155389,27.195,-347.778239,-347.771417,-347.770473,-347.808943,8
19876,CC1C2OC3CC3C12,1.3235,70.02,-0.2326,0.0813,0.3139,0.155243,27.349,-347.762644,-347.755883,-347.754938,-347.793192,8
19877,CN1C2CC3NC3C12,2.3692,70.78,-0.2018,0.0703,0.2722,0.155881,27.276,-343.922776,-343.9159,-343.914955,-343.953555,8
19878,CN1C2CC3OC3C12,1.7736,66.82,-0.2151,0.0652,0.2803,0.143098,26.487,-363.808618,-363.801836,-363.800891,-363.839391,8
19879,OC1C2CC3CC3C12,1.4996,69.83,-0.2336,0.0708,0.3044,0.156044,27.467,-347.772823,-347.766115,-347.765171,-347.803255,8
19880,OC1C2CC3CN3C12,2.6674,66.52,-0.221,0.0639,0.2849,0.144257,26.566,-363.807296,-363.800725,-363.799781,-363.837617,8
19881,OC1C2CC3NC3C12,3.5316,66.24,-0.2193,0.0608,0.2801,0.1452,25.647,-363.825146,-363.819014,-363.81807,-363.855075,8
19882,OC1C2CC3OC3C12,3.1233,62.37,-0.2333,0.0692,0.3025,0.132383,25.186,-383.70825,-383.702132,-383.701188,-383.73819,8
19883,OC1C2CN3CC3C12,2.3217,66.51,-0.2144,0.0646,0.2789,0.144445,26.452,-363.810107,-363.80358,-363.802636,-363.84039,8
19884,OC1C2OC3CC3C12,1.6088,62.45,-0.2347,0.0768,0.3115,0.131846,25.769,-383.688955,-383.682644,-383.6817,-383.719043,8
19885,C#CC1C2C3CC3C12,0.9897,73.97,-0.2137,0.0418,0.2554,0.130192,27.455,-309.351509,-309.344766,-309.343822,-309.38203,8
19886,C#CC1C2C3CC3N12,1.4459,70.85,-0.2213,0.0228,0.2441,0.118311,26.597,-325.387942,-325.381311,-325.380367,-325.418391,8
19887,C#CC1C2C3CN3C12,1.3032,70.77,-0.2274,0.0319,0.2594,0.118525,26.481,-325.390038,-325.383432,-325.382488,-325.420486,8
19888,C#CC1C2C3NC3C12,2.5608,70.9,-0.2049,0.0458,0.2507,0.118446,26.686,-325.388522,-325.381908,-325.380964,-325.418931,8
19889,C#CC1C2C3OC3C12,2.5047,66.7,-0.2286,0.0345,0.2631,0.105821,25.837,-345.274853,-345.268354,-345.26741,-345.305208,8
19890,N#CC1C2C3CC3C12,4.4051,68.28,-0.2344,0.0213,0.2557,0.119988,25.302,-325.460385,-325.454012,-325.453068,-325.490735,8
19891,N#CC1C2C3CC3N12,3.5827,65.21,-0.245,0.0005,0.2456,0.108008,24.51,-341.494449,-341.488174,-341.48723,-341.524731,8
19892,N#CC1C2C3CN3C12,3.5383,65.21,-0.2475,0.0109,0.2584,0.108284,24.353,-341.497656,-341.491415,-341.490471,-341.527938,8
19893,N#CC1C2C3NC3C12,5.7997,65.27,-0.2284,0.0269,0.2553,0.108338,24.471,-341.499395,-341.493186,-341.492242,-341.529583,8
19894,N#CC1C2C3OC3C12,5.9239,61.2,-0.2584,0.0146,0.2731,0.095677,23.647,-361.383936,-361.37783,-361.376885,-361.414078,8
19895,O=CC1C2C3CC3C12,3.1043,68.4,-0.2203,-0.0248,0.1954,0.129924,26.283,-346.526651,-346.519829,-346.518885,-346.558267,8
19896,O=CC1C2C3CC3N12,2.9709,64.98,-0.2319,-0.0328,0.1991,0.117946,25.485,-362.56168,-362.554908,-362.553964,-362.593026,8
19897,O=CC1C2C3CN3C12,1.8369,65.01,-0.23,-0.0328,0.1972,0.11818,25.39,-362.564188,-362.557379,-362.556434,-362.59595,8
19898,O=CC1C2C3NC3C12,4.4672,65.26,-0.2186,0.0103,0.2289,0.11887,25.13,-362.573095,-362.566709,-362.565765,-362.603616,8
19899,O=CC1C2C3OC3C12,4.3634,60.92,-0.2324,-0.0038,0.2286,0.106108,24.421,-382.45698,-382.450627,-382.449683,-382.487619,8
19900,O=CN1C2C3CC3C12,3.6984,67.08,-0.2309,0.004,0.2349,0.118677,25.246,-362.590111,-362.583573,-362.582629,-362.620883,8
19901,O=CN1C2C3NC3C12,5.1562,61.98,-0.2346,0.0288,0.2635,0.107382,24.174,-378.629322,-378.623123,-378.622179,-378.659549,8
19902,O=CN1C2C3OC3C12,4.297,59.7,-0.2452,0.0027,0.2478,0.09421,23.754,-398.504519,-398.498188,-398.497244,-398.535212,8
19903,CCC1C2C3CC3C12,0.2243,78.05,-0.2032,0.0799,0.2831,0.177795,30.02,-311.788593,-311.781025,-311.780081,-311.820617,8
19904,CCC1C2C3CC3N12,1.5145,74.64,-0.2132,0.0651,0.2783,0.166031,29.17,-327.826999,-327.81957,-327.818626,-327.858805,8
19905,CCC1C2C3CN3C12,1.67,74.77,-0.2176,0.0666,0.2842,0.166198,29.025,-327.827648,-327.820241,-327.819297,-327.859418,8
19906,CCC1C2C3NC3C12,1.7418,74.69,-0.2037,0.0729,0.2766,0.165826,29.339,-327.830471,-327.822966,-327.822022,-327.862887,8
19907,CCC1C2C3OC3C12,1.7462,70.56,-0.228,0.0572,0.2852,0.15314,28.536,-347.717121,-347.709709,-347.708765,-347.749725,8
19908,CCN1C2C3CC3C12,0.8499,75.62,-0.2089,0.0689,0.2778,0.165336,29.488,-327.825551,-327.818058,-327.817114,-327.8573,8
19909,CCN1C2C3NC3C12,2.2272,72.17,-0.2011,0.0626,0.2637,0.153499,28.75,-343.866516,-343.859144,-343.8582,-343.898295,8
19910,CCN1C2C3OC3C12,1.5436,68.08,-0.2165,0.0467,0.2632,0.14086,27.903,-363.752087,-363.744829,-363.743884,-363.783841,8
19911,COC1C2C3CC3C12,1.2076,71.1,-0.2048,0.0755,0.2803,0.153612,28.375,-347.709616,-347.702303,-347.701359,-347.741153,8
19912,COC1C2C3CN3C12,1.5006,67.85,-0.2226,0.0605,0.2831,0.142033,27.381,-363.747524,-363.74035,-363.739406,-363.779005,8
19913,COC1C2C3NC3C12,2.2867,67.71,-0.1989,0.0665,0.2654,0.141731,27.652,-363.743112,-363.735851,-363.734907,-363.774835,8
19914,COC1C2C3OC3C12,2.4261,63.83,-0.221,0.0528,0.2738,0.129006,26.864,-383.629473,-383.622314,-383.62137,-383.661194,8
19915,OCC1C2C3CC3C12,1.1681,70.76,-0.2076,0.0765,0.2841,0.154174,28.791,-347.709334,-347.702014,-347.70107,-347.740962,8
19916,OCC1C2C3CC3N12,1.3959,67.13,-0.2203,0.0598,0.2801,0.142623,27.85,-363.747979,-363.740848,-363.739904,-363.779462,8
19917,OCC1C2C3CN3C12,1.8418,67.52,-0.2209,0.0633,0.2842,0.142529,27.81,-363.74805,-363.74087,-363.739926,-363.779542,8
19918,OCC1C2C3NC3C12,3.0756,67.19,-0.2107,0.0683,0.279,0.14258,28.01,-363.753252,-363.746072,-363.745127,-363.785015,8
19919,OCC1C2C3OC3C12,2.8199,63.15,-0.2316,0.0521,0.2837,0.129869,27.224,-383.639283,-383.632166,-383.631222,-383.671355,8
19920,C1C2C=C3CCC3C12,0.4399,77.42,-0.2169,0.02,0.2369,0.156571,25.947,-310.636531,-310.630356,-310.629411,-310.666422,8
19921,C1C2C=C3COC3C12,1.4272,69.88,-0.2316,0.0,0.2316,0.13275700000000001,24.264,-346.549123,-346.543173,-346.542229,-346.578913,8
19922,C1C2N=C3OCC3C12,3.5288,64.53,-0.2378,0.0083,0.2462,0.121347,23.32,-362.615971,-362.610242,-362.609298,-362.645563,8
19923,C1CC2=CC3NC3C12,1.0975,73.97,-0.2235,0.0138,0.2373,0.145215,25.082,-326.676214,-326.67018,-326.669236,-326.706025,8
19924,C1CC2=CC3OC3C12,1.5937,69.85,-0.2361,0.0003,0.2364,0.132498,24.3,-346.560437,-346.554502,-346.553558,-346.590209,8
19925,C1OC2C3NC3C=C12,2.2988,66.49,-0.2358,-0.0054,0.2304,0.121247,23.444,-362.584115,-362.578293,-362.577349,-362.613834,8
19926,C1OC2C3OC3C=C12,2.4246,62.44,-0.2504,-0.0193,0.231,0.108476,22.679,-382.46671,-382.460975,-382.46003,-382.496414,8
19927,C1C2C3COC3CN12,1.6186,66.1,-0.2279,0.0766,0.3044,0.145352,24.361,-363.818855,-363.812885,-363.811941,-363.84869,8
19928,C1C2C3OCC3CN12,1.3654,65.9,-0.2301,0.0609,0.291,0.145142,24.448,-363.816218,-363.81009,-363.809146,-363.846525,8
19929,C1C2CC3CCC3C12,0.263,76.52,-0.2568,0.0774,0.3342,0.18061,27.185,-311.857965,-311.851496,-311.850552,-311.888219,8
19930,C1C2CC3COC3C12,1.8547,69.34,-0.2426,0.0723,0.3149,0.156814,25.407,-347.78198,-347.775715,-347.774771,-347.812323,8
19931,C1C2CC3OCC3C12,1.7408,69.62,-0.2438,0.0787,0.3225,0.156994,25.318,-347.783833,-347.777709,-347.776765,-347.813788,8
19932,C1C2CC3OCC3N12,0.7396,66.23,-0.2293,0.0814,0.3106,0.145216,24.432,-363.819852,-363.813895,-363.812951,-363.849639,8
19933,C1C2OC3CCC3C12,1.3869,69.42,-0.2278,0.0754,0.3032,0.156286,25.811,-347.7786,-347.772348,-347.771404,-347.80877,8
19934,C1C2OC3COC3C12,1.1726,62.61,-0.2399,0.0651,0.305,0.132375,24.058,-383.701336,-383.695307,-383.694363,-383.731492,8
19935,C1CC2C3OC3CC12,1.759,69.7,-0.2534,0.0848,0.3382,0.156552,25.507,-347.788802,-347.782576,-347.781632,-347.818925,8
19936,C1CN2CC3OC3C12,0.9464,66.7,-0.2092,0.0882,0.2974,0.145003,24.462,-363.826075,-363.820032,-363.819087,-363.856019,8
19937,C1OC2C3NC3CC12,2.7279,66.2,-0.229,0.0678,0.2967,0.145598,24.5,-363.822652,-363.816647,-363.815703,-363.852567,8
19938,C1OC2C3OC3CC12,3.0193,62.41,-0.2402,0.0635,0.3036,0.132808,23.706,-383.707001,-383.701084,-383.70014,-383.736889,8
19939,C1OC2CC3NC3C12,3.0956,66.5,-0.2338,0.0678,0.3016,0.145494,24.533,-363.824827,-363.818793,-363.817849,-363.854829,8
19940,C1OC2CC3OC3C12,2.8013,62.7,-0.2413,0.081,0.3222,0.132669,23.771,-383.709749,-383.703795,-383.702851,-383.739724,8
19941,N=C1OCC1C1CC1,2.4967,69.6,-0.2604,0.0275,0.2878,0.143025,27.673,-363.845548,-363.838069,-363.837125,-363.877967,8
19942,N=C1OCC1C1CN1,2.8089,64.94,-0.2427,0.0155,0.2582,0.132279,26.41,-379.886891,-379.879732,-379.878787,-379.91871,8
19943,N=C1OCC1C1CO1,0.8089,62.36,-0.269,0.0179,0.2869,0.119042,25.926,-399.766918,-399.759686,-399.758742,-399.799268,8
19944,N=C1OCC1N1CC1,1.2184,65.65,-0.238,0.0165,0.2545,0.13146,26.603,-379.87864,-379.871434,-379.870489,-379.9105,8
19945,O=C1CCC1C1CC1,2.6016,72.83,-0.2332,-0.0164,0.2168,0.153417,29.054,-347.799712,-347.791884,-347.79094,-347.832631,8
19946,O=C1CCC1C1CN1,2.494,69.3,-0.2364,-0.0252,0.2112,0.142281,28.045,-363.838921,-363.831252,-363.830308,-363.871768,8
19947,O=C1CCC1C1CO1,1.463,65.52,-0.245,-0.0268,0.2182,0.129404,27.319,-383.72116,-383.713566,-383.712621,-383.754056,8
19948,O=C1CCC1N1CC1,1.553,68.91,-0.2161,-0.0255,0.1906,0.141848,28.009,-363.832485,-363.824944,-363.824,-363.864695,8
19949,C1CC1N2CCC2=O,3.4207,70.23,-0.2372,0.0356,0.2728,0.14294,27.683,-363.869335,-363.861756,-363.860812,-363.902076,8
19950,O=C1CNC1C1CC1,2.4827,69.62,-0.2407,-0.0234,0.2173,0.142108,28.282,-363.837603,-363.829956,-363.829011,-363.870204,8
19951,O=C1CNC1C1CN1,2.7888,66.13,-0.2416,-0.032,0.2096,0.130902,27.298,-379.876213,-379.868724,-379.86778,-379.908719,8
19952,O=C1CNC1C1CO1,3.6987,61.67,-0.2486,-0.0278,0.2208,0.118317,26.346,-399.758387,-399.751074,-399.75013,-399.790703,8
19953,O=C1COC1C1CC1,1.0919,66.15,-0.2519,-0.0314,0.2206,0.129519,27.317,-383.718136,-383.710606,-383.709662,-383.750737,8
19954,O=C1COC1C1CN1,2.1161,61.53,-0.2487,-0.0393,0.2094,0.118634,26.094,-399.757983,-399.750742,-399.749798,-399.790098,8
19955,O=C1COC1C1CO1,2.0792,58.0,-0.26,-0.0348,0.2252,0.105793,25.321,-419.639074,-419.631978,-419.631034,-419.670991,8
19956,O=C1NCC1C1CC1,3.4814,69.42,-0.2399,0.0371,0.277,0.14292,28.239,-363.869726,-363.861991,-363.861047,-363.90251,8
19957,O=C1NCC1C1CN1,3.0755,65.96,-0.241,0.0282,0.2692,0.131805,27.218,-379.909102,-379.901545,-379.900601,-379.941748,8
19958,O=C1NCC1C1CO1,2.3538,62.21,-0.2525,0.0268,0.2793,0.119001,26.462,-399.791402,-399.783943,-399.782999,-399.824036,8
19959,O=C1NCC1N1CC1,2.578,65.31,-0.2216,0.0259,0.2475,0.131404,27.145,-379.902545,-379.895093,-379.894149,-379.934731,8
19960,O=C1OCC1C1CC1,4.0391,64.7,-0.2652,0.01,0.2752,0.131075,26.622,-383.750419,-383.743106,-383.742161,-383.782767,8
19961,O=C1OCC1C1CN1,3.114,61.3,-0.2576,0.0008,0.2584,0.119915,25.619,-399.788892,-399.781748,-399.780804,-399.821109,8
19962,O=C1OCC1C1CO1,2.1954,57.59,-0.2763,-0.0008,0.2756,0.107083,24.874,-419.671015,-419.663957,-419.663013,-419.70326,8
19963,O=C1OCC1N1CC1,2.6441,60.76,-0.2406,-0.0012,0.2394,0.119424,25.6,-399.782391,-399.775315,-399.774371,-399.814251,8
19964,CC1CCC1C1CC1,0.0637,82.14,-0.2601,0.0847,0.3447,0.201008,32.422,-313.050303,-313.041881,-313.040937,-313.083252,8
19965,CC1CCC1C1CO1,1.6631,74.32,-0.263,0.0828,0.3458,0.177129,30.584,-348.973644,-348.965515,-348.964571,-349.006267,8
19966,CC1CCC1N1CC1,1.0284,79.24,-0.229,0.0796,0.3086,0.189004,31.468,-329.086617,-329.078323,-329.077379,-329.119463,8
19967,CC1COC1C1CC1,1.7316,75.22,-0.2389,0.0838,0.3227,0.177096,30.719,-348.974566,-348.966257,-348.965312,-349.008,8
19968,CC1COC1C1CN1,2.0377,70.53,-0.2407,0.0733,0.314,0.166501,29.435,-365.016298,-365.008323,-365.007379,-365.048946,8
19969,CC1COC1C1CO1,1.6675,67.21,-0.2455,0.0732,0.3187,0.153631,28.703,-384.896969,-384.889183,-384.888239,-384.929211,8
19970,CC1OCC1C1CC1,1.7964,74.77,-0.2394,0.0876,0.327,0.177132,30.712,-348.974273,-348.965967,-348.965023,-349.007798,8
19971,CC1OCC1C1CO1,2.8376,67.18,-0.2429,0.0804,0.3233,0.153313,28.848,-384.896457,-384.888525,-384.887581,-384.929294,8
19972,CC1OCC1N1CC1,2.5617,72.01,-0.239,0.0793,0.3183,0.165091,29.762,-365.009498,-365.001352,-365.000408,-365.042748,8
19973,OC1CCC1C1CC1,1.3189,75.53,-0.2504,0.0745,0.3249,0.177286,31.274,-348.975476,-348.967248,-348.966304,-349.008342,8
19974,OC1CCC1C1CO1,2.1828,66.7,-0.2529,0.0773,0.3303,0.154071,29.05,-384.901208,-384.893505,-384.892561,-384.93356,8
19975,OC1CCC1N1CC1,2.0305,71.76,-0.236,0.0791,0.3151,0.166152,29.771,-365.015193,-365.007426,-365.006482,-365.04746,8
19976,OC1COC1C1CC1,2.2538,68.6,-0.2438,0.0627,0.3065,0.153339,29.599,-384.897739,-384.889605,-384.88866,-384.931103,8
19977,OC1COC1C1CN1,1.2842,63.28,-0.2528,0.0645,0.3173,0.14332,27.894,-400.94199,-400.934504,-400.933559,-400.974002,8
19978,OC1COC1C1CO1,1.4123,59.93,-0.2559,0.0625,0.3184,0.130594,26.95,-420.824975,-420.817702,-420.816758,-420.856822,8
19979,C#CC1CC1C1CC1,0.7936,78.92,-0.2373,0.0506,0.2879,0.152915,30.89,-310.607964,-310.599853,-310.598909,-310.640755,8
19980,C#CC1CC1C1CO1,2.2205,70.85,-0.2404,0.0504,0.2908,0.129164,28.901,-346.529548,-346.521789,-346.520844,-346.561881,8
19981,C#CC1CC1N1CC1,0.4224,75.13,-0.2133,0.0424,0.2557,0.141272,29.863,-326.636224,-326.628403,-326.627459,-326.668292,8
19982,C#CC1CN1C1CC1,0.8356,75.98,-0.2309,0.0344,0.2653,0.140883,29.965,-326.641267,-326.633359,-326.632415,-326.673702,8
19983,C#CC1NC1C1CC1,1.6113,75.49,-0.2412,0.0377,0.279,0.141574,29.944,-326.646944,-326.638996,-326.638052,-326.679656,8
19984,C#CC1NC1C1CN1,2.8666,70.89,-0.2334,0.0299,0.2632,0.130875,28.578,-342.688594,-342.680954,-342.680009,-342.720764,8
19985,C#CC1NC1C1CO1,2.4175,67.89,-0.2493,0.029,0.2783,0.11763,28.171,-362.568175,-362.560497,-362.559553,-362.600682,8
19986,C#CC1OC1C1CC1,1.8427,71.75,-0.2545,0.0214,0.2759,0.128844,29.135,-346.530137,-346.522308,-346.521363,-346.562694,8
19987,C#CC1OC1C1CN1,1.6038,67.11,-0.2436,0.0123,0.2559,0.117987,27.842,-362.569817,-362.562254,-362.561309,-362.60195,8
19988,C#CC1OC1C1CO1,3.0211,64.15,-0.2653,0.0118,0.2772,0.10478,27.4,-382.449584,-382.441994,-382.44105,-382.482069,8
19989,N#CC1CC1C1CC1,4.139,73.56,-0.2698,0.0315,0.3013,0.142807,28.664,-326.716597,-326.708884,-326.707939,-326.749172,8
19990,N#CC1CC1C1CN1,4.5971,70.21,-0.25,0.0247,0.2747,0.131634,27.668,-342.755463,-342.74791,-342.746966,-342.787916,8
19991,N#CC1CC1C1CO1,5.5222,65.63,-0.2823,0.0305,0.3128,0.118999,26.714,-362.637192,-362.629822,-362.628878,-362.669337,8
19992,N#CC1CC1N1CC1,5.0694,70.93,-0.2522,0.0351,0.2873,0.130765,27.69,-342.749426,-342.741879,-342.740934,-342.781802,8
19993,N#CC1CN1C1CC1,3.0662,70.68,-0.2579,0.0129,0.2708,0.130635,27.835,-342.747864,-342.740324,-342.73938,-342.780132,8
19994,N#CC1NC1C1CC1,4.7096,70.23,-0.2697,0.0167,0.2864,0.13129,27.847,-342.75383,-342.746245,-342.745301,-342.786361,8
19995,N#CC1NC1C1CN1,5.887,65.81,-0.2482,0.0079,0.2562,0.120455,26.562,-358.793764,-358.786459,-358.785515,-358.82581,8
19996,N#CC1NC1C1CO1,4.0446,62.77,-0.2744,0.0069,0.2813,0.107287,26.107,-378.673872,-378.666547,-378.665603,-378.706219,8
19997,N#CC1OC1C1CC1,3.8158,66.58,-0.2855,-0.0019,0.2836,0.118511,27.085,-362.634841,-362.627359,-362.626415,-362.667257,8
19998,N#CC1OC1C1CN1,4.4324,62.13,-0.2585,-0.0118,0.2467,0.107548,25.853,-378.672604,-378.665381,-378.664436,-378.704563,8
19999,N#CC1OC1C1CO1,5.0492,58.79,-0.2869,-0.0063,0.2805,0.094596,25.129,-398.550938,-398.543797,-398.542853,-398.582871,8
20000,O=CC1CC1C1CC1,3.3121,74.28,-0.2423,-0.0144,0.2279,0.153143,29.618,-347.787455,-347.779442,-347.778498,-347.820533,8
20001,O=CC1CC1C1CO1,4.379,66.3,-0.2418,-0.0152,0.2267,0.129494,27.672,-383.71104,-383.703387,-383.702443,-383.74352,8
20002,O=CC1CC1N1CC1,3.9547,71.28,-0.2363,-0.0115,0.2248,0.14129,28.593,-363.822798,-363.814975,-363.814031,-363.855586,8
20003,O=CC1CN1C1CC1,2.8147,71.76,-0.2399,-0.0286,0.2112,0.141037,28.771,-363.819263,-363.811435,-363.810491,-363.852049,8
20004,O=CC1NC1C1CC1,3.2174,70.56,-0.2456,-0.0245,0.2211,0.14164,28.829,-363.827535,-363.819624,-363.81868,-363.860684,8
20005,O=CC1NC1C1CN1,4.1889,66.17,-0.246,-0.0305,0.2155,0.131031,27.51,-379.869154,-379.861545,-379.860601,-379.901601,8
20006,O=CC1NC1C1CO1,4.6625,62.69,-0.2434,-0.0234,0.2201,0.118028,26.83,-399.748423,-399.740887,-399.739942,-399.781003,8
20007,O=CC1OC1C1CC1,3.0888,67.01,-0.2584,-0.042,0.2164,0.1289,27.887,-383.70753,-383.699777,-383.698833,-383.740209,8
20008,O=CC1OC1C1CN1,3.0136,62.57,-0.2585,-0.0456,0.2129,0.118099,26.812,-399.748266,-399.740734,-399.73979,-399.78065,8
20009,O=CC1OC1C1CO1,3.7863,59.06,-0.2547,-0.0375,0.2171,0.105118,26.091,-419.628932,-419.621472,-419.620528,-419.661509,8
20010,O=CN1CC1C1CC1,3.7021,70.73,-0.2489,0.0053,0.2542,0.141927,28.391,-363.840105,-363.83227,-363.831326,-363.872932,8
20011,O=CN1CC1C1CN1,3.3681,67.57,-0.2515,-0.0011,0.2505,0.130704,27.395,-379.878697,-379.871023,-379.870079,-379.911414,8
20012,O=CN1CC1C1CO1,2.4504,63.7,-0.2589,-0.0037,0.2552,0.117885,26.657,-399.759997,-399.752416,-399.751472,-399.792679,8
20013,CCC1CC1C1CC1,0.0877,83.38,-0.2431,0.0894,0.3325,0.20014,33.495,-313.04781,-313.038873,-313.037929,-313.081829,8
20014,CCC1CC1C1CO1,1.6167,75.35,-0.2614,0.0878,0.3491,0.176613,31.477,-348.972257,-348.963734,-348.96279,-349.00557,8
20015,CCC1CC1N1CC1,1.0737,80.6,-0.2311,0.0882,0.3193,0.188306,32.429,-329.08349,-329.074779,-329.073835,-329.117124,8
20016,CCC1CN1C1CC1,1.2152,79.23,-0.2085,0.0912,0.2997,0.18827,32.617,-329.079133,-329.070408,-329.069464,-329.112867,8
20017,CCC1NC1C1CN1,2.7351,75.28,-0.2324,0.0692,0.3016,0.178469,31.171,-345.135123,-345.126728,-345.125783,-345.168279,8
20018,CCC1NC1C1CO1,2.5359,72.57,-0.2465,0.0727,0.3192,0.164984,30.847,-365.013822,-365.005293,-365.004349,-365.047654,8
20019,CCC1OC1C1CC1,1.7902,76.48,-0.2526,0.0889,0.3415,0.176214,31.829,-348.976177,-348.9675,-348.966555,-349.010063,8
20020,CCC1OC1C1CN1,1.7341,71.52,-0.2441,0.0864,0.3305,0.165689,30.433,-365.017413,-365.009113,-365.008169,-365.050484,8
20021,CCC1OC1C1CO1,1.8103,68.5,-0.2628,0.0762,0.339,0.152499,29.846,-384.896849,-384.888545,-384.887601,-384.930146,8
20022,CCN1CC1C1CC1,1.2339,80.37,-0.2177,0.0879,0.3057,0.188373,32.51,-329.083083,-329.074347,-329.073402,-329.116835,8
20023,CCN1CC1C1CN1,0.6192,76.93,-0.2214,0.0772,0.2986,0.177294,31.475,-345.122626,-345.114072,-345.113128,-345.156185,8
20024,CCN1CC1C1CO1,1.5002,72.3,-0.2246,0.0887,0.3134,0.164753,30.555,-365.005245,-364.996891,-364.995947,-365.038351,8
20025,COC1CC1C1CC1,1.038,76.18,-0.2297,0.0854,0.3151,0.176302,31.774,-348.961589,-348.953004,-348.952059,-348.995028,8
20026,COC1CC1C1CO1,2.3467,69.5,-0.252,0.0837,0.3357,0.152389,30.007,-384.884345,-384.87598,-384.875036,-384.917809,8
20027,COC1CC1N1CC1,1.8517,72.49,-0.2121,0.0807,0.2928,0.164643,30.741,-364.989816,-364.98146,-364.980516,-365.022804,8
20028,OCC1CC1C1CC1,1.3605,76.26,-0.2483,0.0787,0.3271,0.176709,32.212,-348.967189,-348.958462,-348.957518,-349.001078,8
20029,OCC1CC1C1CO1,2.8142,67.89,-0.2542,0.0841,0.3382,0.15341,30.114,-384.89344,-384.885213,-384.884269,-384.926481,8
20030,OCC1CC1N1CC1,1.6221,73.38,-0.2323,0.0825,0.3148,0.164917,31.145,-365.002969,-364.994467,-364.993522,-365.036492,8
20031,OCC1CN1C1CC1,2.239,73.09,-0.22,0.0656,0.2856,0.164922,31.248,-365.003316,-364.994883,-364.993938,-365.036422,8
20032,OCC1NC1C1CC1,2.2572,72.44,-0.2434,0.0699,0.3133,0.166081,30.894,-365.013556,-365.005195,-365.004251,-365.047276,8
20033,OCC1NC1C1CN1,3.2043,67.73,-0.2388,0.0615,0.3003,0.155397,29.654,-381.056178,-381.048131,-381.047187,-381.089098,8
20034,OCC1NC1C1CO1,3.4942,64.61,-0.2476,0.066,0.3136,0.142319,29.072,-400.934966,-400.926924,-400.92598,-400.968056,8
20035,OCC1OC1C1CC1,2.2043,68.94,-0.261,0.0789,0.3399,0.15307,30.311,-384.89669,-384.888347,-384.887403,-384.930456,8
20036,OCC1OC1C1CN1,2.0307,64.15,-0.2504,0.0637,0.3141,0.142378,29.042,-400.937147,-400.92913,-400.928186,-400.970111,8
20037,OCC1OC1C1CO1,2.6655,61.05,-0.2627,0.0671,0.3298,0.129323,28.421,-420.817266,-420.80928,-420.808336,-420.850343,8
20038,C1CC=C(C1)C2CC2,0.3169,82.74,-0.2128,0.0343,0.2471,0.179049,29.429,-311.87602,-311.8684,-311.867456,-311.908195,8
20039,C1CC1C2=CCOC2,1.9344,75.79,-0.2188,0.0233,0.2421,0.154746,27.883,-347.792436,-347.784885,-347.78394,-347.825035,8
20040,C1CC1C2=NCCO2,0.9552,70.23,-0.2324,0.0275,0.2599,0.144035,26.613,-363.871627,-363.864228,-363.863283,-363.904548,8
20041,C1COC(=N1)N2CC2,1.5647,67.16,-0.2281,0.0415,0.2696,0.13249,25.546,-379.908376,-379.9012,-379.900256,-379.940649,8
20042,C1NC1C1=CCCC1,1.3768,79.17,-0.2178,0.0272,0.2451,0.1678,28.485,-327.916279,-327.90878,-327.907836,-327.948414,8
20043,C1NC1C1=CCOC1,3.0946,72.17,-0.2204,0.0165,0.2369,0.143476,26.942,-363.83234,-363.82492,-363.823975,-363.864801,8
20044,C1NC1C1=NCCO1,1.828,66.5,-0.2394,0.0166,0.256,0.132696,25.73,-379.905593,-379.898331,-379.897387,-379.938333,8
20045,C1OC1C1=CCCC1,1.756,75.32,-0.2313,0.0136,0.2448,0.15503,27.686,-347.798501,-347.791114,-347.79017,-347.830547,8
20046,C1OC1C1=CCOC1,2.3527,68.41,-0.2315,0.0025,0.234,0.130688,26.142,-383.713652,-383.706327,-383.705383,-383.746106,8
20047,C1OC1C1=NCCN1,2.2695,66.38,-0.2128,0.0195,0.2323,0.132277,26.319,-379.907274,-379.900056,-379.899112,-379.93919,8
20048,C1OC1C1=NCCO1,2.3848,62.69,-0.2452,0.0013,0.2465,0.119896,24.935,-399.785495,-399.778332,-399.777388,-399.8184,8
20049,C1CC1C1CC=CC1,0.069,79.52,-0.2338,0.0322,0.2661,0.178719,29.256,-311.869216,-311.861661,-311.860716,-311.901487,8
20050,C1CC1C1CN=CO1,2.0063,68.35,-0.2445,0.0268,0.2714,0.14398,26.47,-363.863483,-363.856309,-363.855365,-363.895749,8
20051,C1CN1C1CC=CC1,0.988,76.87,-0.231,0.0296,0.2606,0.166892,28.297,-327.904732,-327.897354,-327.89641,-327.936788,8
20052,C1NC1C1CN=CO1,2.6969,63.45,-0.2457,0.0258,0.2715,0.133172,25.304,-379.901394,-379.894541,-379.893597,-379.933059,8
20053,C1OC1C1CC=CC1,1.7426,72.39,-0.2396,0.0255,0.2651,0.154866,27.476,-347.792254,-347.784948,-347.784004,-347.824424,8
20054,C1OC1C1CN=CO1,2.7983,60.48,-0.2509,0.0216,0.2724,0.120238,24.493,-399.783308,-399.776525,-399.775581,-399.815007,8
20055,C1CC1C1CCC=C1,0.1177,80.79,-0.2343,0.0294,0.2636,0.178897,29.284,-311.86971,-311.862151,-311.861206,-311.901862,8
20056,C1CC1C1COC=N1,1.5046,68.63,-0.2466,0.0236,0.2702,0.144056,26.457,-363.860788,-363.853603,-363.852659,-363.893038,8
20057,C1CC1C1OCC=C1,1.4735,72.71,-0.2331,0.0185,0.2517,0.154718,27.667,-347.79041,-347.783105,-347.782161,-347.822393,8
20058,C1CN1C1CCC=C1,1.0414,77.83,-0.228,0.0259,0.254,0.166992,28.287,-327.904195,-327.896821,-327.895876,-327.936145,8
20059,C1NC1C1COC=N1,1.1921,63.67,-0.2462,0.0232,0.2694,0.133212,25.308,-379.900475,-379.893581,-379.892636,-379.932279,8
20060,C1NC1C1OCC=C1,1.6289,70.58,-0.2311,0.0169,0.248,0.143484,26.818,-363.830824,-363.823586,-363.822642,-363.862945,8
20061,C1OC1C1CCC=C1,1.6971,72.77,-0.2399,0.0243,0.2642,0.15491,27.475,-347.790329,-347.782972,-347.782028,-347.822813,8
20062,C1OC1C1COC=N1,1.7658,60.75,-0.2515,0.0171,0.2686,0.120404,24.456,-399.782477,-399.775666,-399.774722,-399.814322,8
20063,C1OC1C1OCC=C1,1.354,66.76,-0.2379,0.0103,0.2482,0.130647,26.041,-383.712013,-383.704868,-383.703924,-383.744124,8
20064,C1CCC(C1)C2CC2,0.07,81.66,-0.2649,0.0852,0.3501,0.202528,30.944,-313.076785,-313.068592,-313.067648,-313.110759,8
20065,C1CC1C1CCCO1,1.4667,75.36,-0.2364,0.0894,0.3257,0.178665,29.301,-349.000224,-348.992405,-348.991461,-349.033201,8
20066,C1CC1C1CCOC1,1.7164,74.66,-0.2378,0.0861,0.3239,0.178662,29.282,-348.995879,-348.987919,-348.986975,-349.029377,8
20067,C1CC1C1COCO1,1.4136,67.86,-0.2492,0.0902,0.3394,0.155034,27.525,-384.922225,-384.914708,-384.913763,-384.954858,8
20068,C1CC1C2OCCO2,1.0634,67.71,-0.2493,0.0895,0.3388,0.154947,27.475,-384.925278,-384.917736,-384.916792,-384.958228,8
20069,C1CCC(C1)N2CC2,0.9938,78.76,-0.2298,0.0804,0.3102,0.190649,29.948,-329.11225,-329.104211,-329.103267,-329.147232,8
20070,C1CN1C1CCOC1,2.2624,71.56,-0.2378,0.0825,0.3203,0.166986,28.107,-365.030801,-365.023206,-365.022262,-365.063848,8
20071,C1NC1C1CCCO1,1.8113,70.87,-0.2365,0.0764,0.3129,0.168029,28.03,-365.040261,-365.032807,-365.031863,-365.072642,8
20072,C1NC1C1COCO1,2.5848,63.42,-0.2458,0.0709,0.3167,0.144277,26.289,-400.961812,-400.954616,-400.953672,-400.993965,8
20073,C1NC1C1OCCO1,1.3144,64.89,-0.2488,0.0803,0.3291,0.14356,26.695,-400.964362,-400.956902,-400.955957,-400.997236,8
20074,C1OC1C1CCCC1,1.8075,74.65,-0.2607,0.0825,0.3432,0.178706,29.17,-348.999669,-348.991782,-348.990838,-349.033102,8
20075,C1OC1C1CCCO1,1.3969,67.04,-0.2429,0.0858,0.3288,0.155298,27.211,-384.922679,-384.91535,-384.914406,-384.954901,8
20076,C1OC1C1CCOC1,1.9094,66.69,-0.2472,0.083,0.3303,0.155411,27.2,-384.916373,-384.9089,-384.907956,-384.949451,8
20077,C1OC1C1COCO1,1.7429,59.7,-0.2559,0.0843,0.3402,0.131491,25.475,-420.843638,-420.836554,-420.83561,-420.87573,8
20078,C1OC1C1OCCO1,2.8043,60.11,-0.2505,0.0881,0.3387,0.130887,25.77,-420.843526,-420.836263,-420.835319,-420.876348,8
20079,CC1C(C)C1C1CC1,0.1222,82.82,-0.2387,0.0858,0.3244,0.199676,34.235,-313.047375,-313.038178,-313.037233,-313.081439,8
20080,CC1C(C)C1C1CO1,1.9166,75.69,-0.2525,0.0807,0.3332,0.175872,32.44,-348.970284,-348.96139,-348.960446,-349.004059,8
20081,CC1C(C)C1N1CC1,0.9936,79.99,-0.2292,0.0849,0.3141,0.188007,33.072,-329.083865,-329.07496,-329.074015,-329.117223,8
20082,CC1C(C)N1C1CC1,1.3076,79.86,-0.2145,0.0829,0.2974,0.187499,33.514,-329.084311,-329.075258,-329.074314,-329.118152,8
20083,CC1C(C2CC2)N1C,1.3775,79.6,-0.2087,0.0813,0.29,0.187802,33.368,-329.080534,-329.071477,-329.070533,-329.114382,8
20084,CC1C(C2CN2)N1C,0.5532,76.2,-0.2139,0.0789,0.2927,0.176693,32.35,-345.120281,-345.111392,-345.110448,-345.153984,8
20085,CC1C(C2CO2)N1C,1.6432,72.45,-0.2193,0.0774,0.2966,0.163863,31.628,-365.00151,-364.992722,-364.991778,-365.035176,8
20086,CC1C(O)C1C1CC1,1.3851,75.61,-0.2372,0.0728,0.31,0.176273,32.811,-348.971401,-348.962595,-348.961651,-349.004966,8
20087,CC1C(O)C1C1CO1,2.707,67.43,-0.2306,0.0751,0.3057,0.153222,30.221,-384.897035,-384.888911,-384.887966,-384.929665,8
20088,CC1C(O)C1N1CC1,2.7171,72.48,-0.2258,0.0785,0.3042,0.16465,31.419,-365.008405,-364.999918,-364.998973,-365.041593,8
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20094,C1CC1C12CC1CO2,1.5101,72.28,-0.2239,0.0785,0.3024,0.154275,27.902,-347.746061,-347.738921,-347.737977,-347.777515,8
20095,C1CC1C12CC1OC2,1.9016,71.6,-0.2265,0.0748,0.3014,0.15414,27.925,-347.73966,-347.732447,-347.731503,-347.771604,8
20096,C1CC1C12CCC1O2,1.7322,72.02,-0.2392,0.0873,0.3265,0.154131,27.982,-347.755505,-347.748312,-347.747368,-347.787036,8
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20110,O=C(C1CC1)C1CN1,2.6856,71.25,-0.2542,-0.0257,0.2284,0.143027,28.091,-363.844631,-363.836946,-363.836002,-363.877322,8
20111,O=C(C1CC1)C1CO1,2.1136,66.31,-0.2493,-0.028,0.2213,0.129784,27.658,-383.720281,-383.712621,-383.711677,-383.752975,8
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20129,OC(C1CO1)C1CO1,0.8051,60.69,-0.2627,0.0739,0.3366,0.129447,28.125,-420.81942,-420.811669,-420.810725,-420.852086,8
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20136,C1NC1C1CC2CN12,2.8364,71.7,-0.2273,0.0768,0.3041,0.155706,27.324,-343.900845,-343.893763,-343.892819,-343.932455,8
20137,C1NC1C1OC2CC12,1.5337,68.16,-0.2333,0.0709,0.3043,0.143202,26.686,-363.781924,-363.77497,-363.774026,-363.813464,8
20138,C1OC1C1CC2CC12,1.8051,71.49,-0.2501,0.0876,0.3377,0.154606,27.36,-347.746145,-347.73903,-347.738086,-347.777867,8
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20142,C1OC1C1OC2CC12,3.0367,63.31,-0.2415,0.0695,0.311,0.130338,25.83,-383.661508,-383.654693,-383.653749,-383.69284,8
20143,O=C1C2C3C2C2C3C12,3.4248,62.99,-0.2208,-0.0111,0.2097,0.109232,22.102,-345.371935,-345.366667,-345.365723,-345.401072,8
20144,O=C1C2C3C2C2C3N12,4.3162,59.19,-0.2403,-0.0161,0.2243,0.097346,21.182,-361.416811,-361.41167,-361.410726,-361.445884,8
20145,O=C1C2C3C2N2C3C12,2.9063,59.39,-0.2388,-0.0286,0.2102,0.097452,21.188,-361.410358,-361.405198,-361.404253,-361.439443,8
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20165,C1C2CC3CCC1C23,0.19,76.44,-0.2633,0.0772,0.3405,0.181081,26.227,-311.85992,-311.853663,-311.852719,-311.89022,8
20166,C1C2CC3OCC1C23,1.6074,69.85,-0.236,0.0775,0.3134,0.15701,24.709,-347.783848,-347.777838,-347.776894,-347.813882,8
20167,C1C2CCC3OC1C23,1.7357,69.6,-0.2386,0.0753,0.3139,0.157106,24.662,-347.787641,-347.781601,-347.780657,-347.817939,8
20168,C1C2COC3CN1C23,1.2037,66.18,-0.2152,0.0708,0.286,0.145406,23.747,-363.815695,-363.809832,-363.808887,-363.845653,8
20169,C1C2OC3CCN1C23,0.6876,66.26,-0.2156,0.062,0.2776,0.145582,23.689,-363.821571,-363.81577,-363.814826,-363.851428,8
20170,C1C2OC3COC1C23,1.8815,62.84,-0.2446,0.0712,0.3159,0.132943,23.172,-383.708441,-383.702689,-383.701745,-383.738278,8
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20172,C1C2C3N=COC1C23,2.1381,63.09,-0.2379,0.0181,0.256,0.122493,22.453,-362.642142,-362.636735,-362.63579,-362.671322,8
20173,C1C=CC2C3OC1C23,1.5583,68.19,-0.2178,0.0211,0.2389,0.133204,23.786,-346.573242,-346.56758,-346.566636,-346.602615,8
20174,C1C2C3CC=CC1C23,0.307,74.9,-0.2305,0.0261,0.2566,0.157443,25.303,-310.650765,-310.644781,-310.643837,-310.680459,8
20175,C1C2C3OC=NC1C23,2.0982,62.91,-0.2445,0.0191,0.2636,0.122476,22.461,-362.638221,-362.632768,-362.631823,-362.667496,8
20176,C1C=CC2OC3C1C23,1.7485,67.43,-0.2202,0.0064,0.2265,0.133092,23.891,-346.567458,-346.561713,-346.560769,-346.596981,8
20177,C1C2C3CCC=C1C23,0.7221,77.21,-0.2208,-0.0006,0.2202,0.156801,25.619,-310.606586,-310.600607,-310.599663,-310.636135,8
20178,C1C2C3OCC=C1C23,1.011,69.86,-0.2278,-0.0174,0.2105,0.132576,24.193,-346.519421,-346.513665,-346.512721,-346.548829,8
20179,C1CC2C3OC(=N1)C23,3.6455,64.3,-0.2313,-0.0277,0.2036,0.120638,23.411,-362.575098,-362.569467,-362.568523,-362.604439,8
20180,C1C2C3C1OCCN23,0.981,66.54,-0.2193,0.0863,0.3056,0.145552,24.396,-363.809371,-363.803475,-363.802531,-363.839059,8
20181,C1C2C3CCCC1C23,0.1666,76.91,-0.2432,0.0863,0.3294,0.181605,26.661,-311.856953,-311.850708,-311.849764,-311.886853,8
20182,C1C2C3CCOC1C23,1.3259,69.69,-0.2381,0.085,0.3231,0.157691,25.12,-347.775639,-347.769655,-347.768711,-347.805375,8
20183,C1C2C3COCC1C23,1.44,70.24,-0.2339,0.0888,0.3227,0.157439,25.093,-347.775915,-347.769914,-347.76897,-347.805626,8
20184,C1C2C3COCC1N23,0.632,66.55,-0.2305,0.088,0.3186,0.145787,24.264,-363.817779,-363.811874,-363.81093,-363.847441,8
20185,C1C2C3OCCC1C23,1.4446,69.7,-0.224,0.0842,0.3083,0.15748,25.181,-347.77256,-347.766533,-347.765589,-347.802366,8
20186,C1C2C3OCCN1C23,0.4407,66.46,-0.2032,0.0808,0.284,0.145548,24.391,-363.802118,-363.796179,-363.795235,-363.831909,8
20187,C1C2C3OCOC1C23,1.6854,62.29,-0.2369,0.0834,0.3203,0.133679,23.532,-383.695614,-383.689892,-383.688948,-383.725213,8
20188,C1C2COCC3C2N13,1.6385,66.43,-0.2312,0.0833,0.3145,0.14568,24.294,-363.81225,-363.806332,-363.805388,-363.841939,8
20189,C1C2OCCC3C2N13,0.9571,65.83,-0.2353,0.0795,0.3147,0.145853,24.371,-363.811598,-363.805655,-363.804711,-363.841383,8
20190,C1CC2C3OC(C1)C23,1.5658,69.58,-0.2241,0.0843,0.3084,0.157301,25.23,-347.777637,-347.771626,-347.770681,-347.807365,8
20191,C1CC2OC3C(O1)C23,1.5444,62.41,-0.2161,0.07,0.2861,0.13314,23.769,-383.69029,-383.68451,-383.683566,-383.71988,8
20192,C1OCC2OC3C1C23,2.5501,63.02,-0.2286,0.08,0.3086,0.132922,23.72,-383.689427,-383.683592,-383.682648,-383.719096,8
20193,C1=CC2C=CC3C1C23,0.1598,72.63,-0.2192,0.0147,0.2339,0.133908,23.433,-309.462836,-309.457463,-309.456519,-309.491778,8
20194,C1=CC2C=CC3C1N23,1.6991,68.85,-0.2082,0.0025,0.2108,0.122236,22.403,-325.504751,-325.499516,-325.498572,-325.533627,8
20195,C1=CC2N=CN3C1C23,1.9896,64.4,-0.2411,-0.014,0.2271,0.110574,21.673,-341.559913,-341.554708,-341.553764,-341.588787,8
20196,C1=NC2C3N=CN1C23,1.3943,59.39,-0.2334,-0.031,0.2024,0.098985,20.422,-357.607695,-357.602764,-357.601819,-357.63638,8
20197,C1C=C2C=CC3C1C23,0.6229,74.84,-0.1902,-0.0149,0.1752,0.132846,23.983,-309.401974,-309.396322,-309.395378,-309.431222,8
20198,C1C=C2C=CC3C2N13,1.4333,70.75,-0.2011,-0.029,0.1722,0.120674,23.406,-325.430127,-325.424507,-325.423563,-325.459375,8
20199,C1C=C2COC3C1C23,1.0645,69.29,-0.2206,-0.0204,0.2002,0.133202,23.566,-346.543428,-346.537802,-346.536858,-346.572765,8
20200,C1CC2=CCC3C1C23,0.5592,76.62,-0.2204,-0.0001,0.2203,0.157357,25.053,-310.633429,-310.627565,-310.626621,-310.662917,8
20201,C1OC2=NCC3C1C23,3.3097,64.05,-0.2478,-0.026,0.2217,0.121588,22.634,-362.599208,-362.593747,-362.592803,-362.628439,8
20202,C1OC2=NCC3C1N23,3.4059,60.21,-0.2542,-0.0264,0.2278,0.110292,21.473,-378.650166,-378.644853,-378.643909,-378.67934,8
20203,C1CC2C=CC3C1C23,0.3096,74.12,-0.2196,0.0197,0.2392,0.158055,24.684,-310.674809,-310.669117,-310.668173,-310.704126,8
20204,C1OC2C3C=CC1C23,1.3541,67.2,-0.2143,0.0147,0.229,0.13385,23.125,-346.590972,-346.585523,-346.584578,-346.620141,8
20205,C1OC2C=CC3C1C23,1.5716,66.66,-0.2292,0.0056,0.2348,0.134158,23.097,-346.593345,-346.587902,-346.586958,-346.622512,8
20206,C1CC2CCC3C1C23,0.1607,76.02,-0.2581,0.0797,0.3379,0.181888,26.168,-311.885715,-311.879546,-311.878602,-311.915745,8
20207,C1CC2COC3C1C23,1.5303,69.12,-0.2294,0.0838,0.3132,0.157837,24.595,-347.804908,-347.799017,-347.798073,-347.834654,8
20208,C1CC2OCC3C1C23,1.614,69.22,-0.2385,0.0796,0.3181,0.157877,24.595,-347.808535,-347.802585,-347.801641,-347.838453,8
20209,C1OC2C3OCC1C23,2.5399,62.27,-0.2222,0.0823,0.3045,0.133587,23.043,-383.718254,-383.712574,-383.71163,-383.747922,8
20210,C1OC2CCN3C1C23,0.2399,65.92,-0.2319,0.09,0.3219,0.146012,23.731,-363.844715,-363.838919,-363.837975,-363.874474,8
20211,C1OC2COC3C1C23,1.7234,62.22,-0.2368,0.0826,0.3195,0.133734,23.048,-383.725728,-383.720068,-383.719124,-383.755334,8
20212,C1OC2OCC3C1C23,2.7643,61.86,-0.2506,0.0766,0.3271,0.134083,22.889,-383.736389,-383.730715,-383.729771,-383.766149,8
20213,C1=CC2C3C4C1C4C23,0.6053,70.9,-0.2144,0.0273,0.2417,0.133577,23.36,-309.418719,-309.413466,-309.412522,-309.447514,8
20214,C1=CC2C3C4C1C4N23,1.5256,67.66,-0.2241,0.0123,0.2364,0.121816,22.478,-325.460862,-325.455712,-325.454767,-325.489606,8
20215,C1CC2C3C4C1C4C23,0.051,72.85,-0.2019,0.087,0.289,0.157445,24.801,-310.616514,-310.610575,-310.609631,-310.646723,8
20216,C1CC2C3C4C1C4N23,1.7144,69.33,-0.2129,0.0709,0.2837,0.14588,23.846,-326.657812,-326.652133,-326.651188,-326.687323,8
20217,C1CN2C3C4C(C23)N14,0.1759,66.05,-0.2135,0.0586,0.2721,0.133404,23.214,-342.686617,-342.680864,-342.67992,-342.717025,8
20218,C1CN2C3C4C1C4C23,1.2522,69.42,-0.211,0.0732,0.2842,0.145468,24.019,-326.652341,-326.646525,-326.645581,-326.682405,8
20219,C1OC2C3C2N2C1C32,0.9005,62.31,-0.2162,0.0602,0.2763,0.121557,22.321,-362.572877,-362.567458,-362.566513,-362.602189,8
20220,C1OC2C3C4C1C4C23,1.5542,65.85,-0.2123,0.0787,0.291,0.133244,23.271,-346.532861,-346.527278,-346.526334,-346.562382,8
20221,C1=CC2C3C4C(C13)N24,1.66,66.76,-0.2311,0.0009,0.2321,0.122201,21.551,-325.457935,-325.453017,-325.452073,-325.486501,8
20222,C1=CC2C3C4C1C2N34,1.8039,65.91,-0.24,0.0036,0.2436,0.122544,21.317,-325.46328,-325.458403,-325.457459,-325.491843,8
20223,C1=CC2C3C4C3C2C14,0.2964,70.28,-0.2317,0.0162,0.2479,0.133961,22.364,-309.416542,-309.411537,-309.410593,-309.445149,8
20224,C1=CC2C3C4C3N2C14,1.7855,66.56,-0.2153,0.0051,0.2205,0.122222,21.532,-325.45063,-325.445724,-325.44478,-325.47918,8
20225,C1C=C2C3C4C1C2N34,2.1181,69.12,-0.2082,-0.0474,0.1608,0.120705,22.241,-325.385997,-325.380815,-325.379871,-325.414785,8
20226,C1C=C2C3C4C2C1N34,0.9271,70.07,-0.2095,-0.0473,0.1621,0.120341,22.664,-325.37882,-325.37354,-325.372596,-325.407641,8
20227,C1C=C2C3C4C3C2C14,1.1698,73.7,-0.1936,-0.0311,0.1625,0.13215,23.352,-309.340905,-309.33559,-309.334645,-309.36973,8
20228,C1C=C2C3C4C3N1C24,0.9396,69.93,-0.2018,-0.0432,0.1587,0.120139,22.867,-325.370202,-325.36492,-325.363976,-325.398983,8
20229,C1N=C2C3C4C(C13)N24,3.8489,64.38,-0.2074,-0.052,0.1555,0.108708,21.587,-341.434396,-341.429348,-341.428403,-341.463059,8
20230,C1CC2C3C4C(C13)N24,1.725,69.12,-0.2288,0.0851,0.3138,0.146097,23.024,-326.673179,-326.667792,-326.666848,-326.702322,8
20231,C1CC2C3C4C1C2N34,1.9857,68.64,-0.2386,0.0742,0.3128,0.146462,22.854,-326.678931,-326.673553,-326.672609,-326.708122,8
20232,C1CC2C3C4C3C2C14,0.0631,72.8,-0.2344,0.0938,0.3282,0.157769,23.915,-310.631478,-310.625972,-310.625028,-310.660707,8
20233,C1CC2C3C4C3N2C14,1.6613,69.09,-0.2194,0.0838,0.3032,0.14611,23.084,-326.666831,-326.661418,-326.660474,-326.696026,8
20234,C1OC2C3C4C1C2N34,1.276,61.54,-0.2497,0.0703,0.32,0.122454,21.247,-362.599065,-362.594005,-362.593061,-362.627967,8
20235,C1OC2C3C4C2C1N34,1.6357,61.9,-0.2359,0.0795,0.3154,0.122172,21.368,-362.593858,-362.588798,-362.587854,-362.622718,8
20236,C1OC2C3C4C3C2C14,1.6274,65.54,-0.2349,0.0979,0.3327,0.133889,22.271,-346.553667,-346.548484,-346.54754,-346.582609,8
20237,C1C2C3C4C(CN23)N14,0.1844,65.42,-0.2108,0.0868,0.2976,0.135282,21.748,-342.751679,-342.746651,-342.745706,-342.780418,8
20238,C1C2C3CC4C1C4C23,0.0747,72.47,-0.2424,0.0875,0.3299,0.158724,23.635,-310.675346,-310.670031,-310.669087,-310.70428,8
20239,C1C2C3CC4C1N4C23,1.6528,68.78,-0.2304,0.0898,0.3202,0.146979,22.738,-326.715441,-326.710232,-326.709288,-326.744325,8
20240,C1C2C3CN4C1C4C23,1.6339,68.87,-0.2201,0.0912,0.3113,0.146968,22.739,-326.714006,-326.708822,-326.707878,-326.742848,8
20241,C1C2C3OC4C1C4C23,1.3563,64.93,-0.2186,0.0858,0.3044,0.134523,22.155,-346.590211,-346.585158,-346.584214,-346.618983,8
20242,O1C2C3OC4C1C4C23,1.8071,57.55,-0.2057,0.0772,0.2829,0.110117,20.748,-382.498798,-382.493994,-382.49305,-382.527407,8
20243,C1C2C3C4C(C=C13)N24,0.7841,69.63,-0.211,-0.0334,0.1776,0.1211,22.122,-325.403235,-325.398179,-325.397235,-325.43185,8
20244,C1C2C3C4C=C1C2C34,1.3983,72.83,-0.1939,-0.0168,0.1771,0.132961,22.811,-309.364012,-309.358906,-309.357962,-309.392647,8
20245,C1C2C3C4C=C1C2N34,2.0777,68.87,-0.2074,-0.0316,0.1758,0.121361,21.808,-325.406725,-325.401739,-325.400794,-325.435317,8
20246,C1N2C3C4C=C1C2C34,1.3175,69.82,-0.1966,-0.0152,0.1814,0.12116,22.389,-325.40414,-325.398973,-325.398029,-325.432823,8
20247,O1C2C3C4N=C1C2C34,3.7553,59.71,-0.2116,-0.0569,0.1547,0.096226,21.089,-361.323465,-361.318583,-361.317639,-361.351977,8
20248,C1C2C3C2C2C1OC32,1.8568,65.44,-0.234,0.0752,0.3092,0.134063,22.075,-346.558466,-346.553449,-346.552504,-346.58719,8
20249,C1C2C3C4C(CN13)N24,0.4934,66.05,-0.2075,0.0673,0.2747,0.134516,21.959,-342.700778,-342.695714,-342.69477,-342.72953,8
20250,C1C2C3C4OC1C4N23,0.4929,61.58,-0.2392,0.0556,0.2948,0.122369,21.21,-362.600668,-362.59574,-362.594796,-362.629361,8
20251,C1C2CC3C4C1C2N34,1.6889,69.02,-0.2235,0.0786,0.3021,0.146502,22.727,-326.677584,-326.672396,-326.671451,-326.70644,8
20252,C1C2CC3C4C2C1N34,1.811,69.45,-0.2185,0.0819,0.3004,0.146228,22.865,-326.670795,-326.665586,-326.664642,-326.699648,8
20253,C1C2CC3C4C3C2C14,0.2135,73.1,-0.2376,0.0924,0.33,0.158004,23.647,-310.633012,-310.627719,-310.626775,-310.661909,8
20254,C1C2CC3C4C3N1C24,1.5342,69.38,-0.2056,0.0799,0.2854,0.146455,22.656,-326.667242,-326.662103,-326.661158,-326.696037,8
20255,C1C2CC3C4C3N2C14,1.5607,69.37,-0.2191,0.0856,0.3047,0.146413,22.737,-326.672284,-326.667101,-326.666157,-326.701129,8
20256,C1C2CN3C4C3C2C14,1.4235,69.46,-0.2309,0.0819,0.3128,0.146225,22.741,-326.671018,-326.665849,-326.664905,-326.699847,8
20257,C1C2OC3C4C(C23)N14,1.7812,61.9,-0.2238,0.0625,0.2863,0.122161,21.2,-362.594273,-362.589371,-362.588426,-362.622936,8
20258,C1C2OC3C4C3C2C14,1.4369,65.67,-0.2247,0.0852,0.3099,0.133753,22.26,-346.552179,-346.547121,-346.546177,-346.580922,8
20259,C1C2OC3C4C3N1C24,0.7175,62.03,-0.2054,0.0682,0.2736,0.122076,21.317,-362.583991,-362.579071,-362.578127,-362.612647,8
20260,C1C2C3C2C2OC3C12,1.8822,65.13,-0.2365,0.0919,0.3284,0.134664,21.669,-346.576507,-346.571639,-346.570695,-346.605114,8
20261,C1C2C3C4C1C2CN34,1.6653,69.15,-0.235,0.1025,0.3375,0.147153,22.096,-326.697403,-326.692455,-326.69151,-326.72604,8
20262,C1C2C3C4CC2C1C34,0.0648,73.14,-0.2541,0.1018,0.3559,0.158803,23.03,-310.658685,-310.653613,-310.652669,-310.687383,8
20263,C1C2C3C4CC2C1N34,1.7078,69.49,-0.2318,0.1057,0.3375,0.147085,22.167,-326.701159,-326.696189,-326.695245,-326.729804,8
20264,C1C2C3C4OC2C1C34,1.3514,65.13,-0.2371,0.0981,0.3352,0.134798,21.501,-346.580471,-346.575667,-346.574723,-346.609016,8
20265,C1C2C3OC2C2C3N12,1.1729,61.25,-0.2253,0.077,0.3023,0.122851,20.8,-362.611505,-362.606749,-362.605805,-362.640055,8
20266,O1C2C3C4OC2C1C34,1.1311,57.4,-0.25,0.0848,0.3348,0.110602,20.086,-382.497571,-382.492989,-382.492045,-382.526013,8
20267,C1C2C3CC4C2C1C34,0.0542,73.83,-0.2582,0.0978,0.3561,0.158111,23.046,-310.622578,-310.617472,-310.616528,-310.65131,8
20268,C1C2C3C1N1C2CC31,1.65,70.09,-0.2224,0.0923,0.3147,0.146446,22.267,-326.660327,-326.655309,-326.654365,-326.689007,8
20269,C1C2C3CN4C2C1C34,1.553,69.76,-0.2223,0.0791,0.3014,0.146562,22.157,-326.658506,-326.653519,-326.652575,-326.687171,8
20270,C1C2C3OC4C2C1C34,1.7369,65.76,-0.2371,0.079,0.3161,0.134142,21.555,-346.542499,-346.537635,-346.53669,-346.571111,8
20271,C1C2C3OC4C2N1C34,1.0792,61.88,-0.2303,0.059,0.2893,0.122472,20.674,-362.576272,-362.57153,-362.570586,-362.604812,8
20272,O1C2C3OC4C2C1C34,1.3306,57.76,-0.2289,0.065,0.2939,0.110078,20.096,-382.458824,-382.454198,-382.453254,-382.487313,8
20273,C1C2C1C1C3CC1C23,0.2104,74.3,-0.2492,0.1051,0.3543,0.157432,24.108,-310.607339,-310.601896,-310.600952,-310.636392,8
20274,C1C2C1C1C3CN1C23,1.5368,70.6,-0.2204,0.0921,0.3125,0.145734,23.381,-326.637322,-326.631971,-326.631027,-326.666315,8
20275,C1C2C1C1C3OC1C23,2.119,66.29,-0.2293,0.0881,0.3173,0.132858,23.056,-346.517376,-346.51206,-346.511116,-346.546397,8
20276,C1C2C1N1C3CC1C23,1.4525,70.73,-0.224,0.0976,0.3216,0.145326,23.543,-326.636249,-326.630887,-326.629943,-326.665229,8
20277,C1C2C3C4CC3C4N12,1.4077,70.68,-0.2287,0.095,0.3237,0.145828,23.142,-326.647412,-326.642123,-326.641179,-326.67636,8
20278,C1C2C3C4NC4C2N13,3.0642,67.61,-0.2124,0.0698,0.2822,0.13404,22.591,-342.668571,-342.663357,-342.662412,-342.697486,8
20279,C1C2C3C4OC3C4N12,1.7286,62.79,-0.229,0.0748,0.3038,0.121133,22.123,-362.555428,-362.550258,-362.549314,-362.584345,8
20280,C1C2C3C4OC4C2C13,1.8812,66.51,-0.2515,0.0769,0.3284,0.133276,22.532,-346.529128,-346.523921,-346.522977,-346.558071,8
20281,C1C2C3C4OC4C2N13,3.303,63.28,-0.2284,0.0644,0.2928,0.121331,21.811,-362.550717,-362.545606,-362.544661,-362.579592,8
20282,N1C2C1C1C3OC1C23,3.0347,62.82,-0.2301,0.0772,0.3072,0.121456,22.21,-362.556557,-362.55139,-362.550446,-362.58549,8
20283,O1C2C1C1C3OC1C23,1.9829,58.65,-0.2395,0.0617,0.3012,0.108636,21.484,-382.437912,-382.432834,-382.43189,-382.466818,8
20284,C12C3C1C1C3C3C2N13,1.9082,64.44,-0.2188,0.0671,0.2859,0.122591,20.492,-325.449064,-325.444513,-325.443569,-325.477312,8
20285,C12C3C1N1C4C1C3C24,1.6072,64.79,-0.2388,0.0691,0.3079,0.122474,20.388,-325.44812,-325.443597,-325.442653,-325.476346,8
20286,C12C3C4C3C3C1C2C43,0.0193,68.51,-0.2414,0.0835,0.3249,0.134143,21.402,-309.406376,-309.401725,-309.400781,-309.434667,8
20287,C12C3C4C3N3C1C2C43,1.5676,64.81,-0.2266,0.0718,0.2984,0.12254,20.401,-325.445127,-325.440608,-325.439663,-325.473346,8
20288,C12C3C4C5C(C1N25)N34,0.1204,60.62,-0.2128,0.0476,0.2604,0.110887,19.627,-341.489485,-341.485028,-341.484084,-341.517694,8
20289,C1CC1C1C2CC1C2,0.151,78.78,-0.2685,0.0951,0.3636,0.179144,28.007,-311.798674,-311.791708,-311.790763,-311.830129,8
20290,C1CC1C1C2CC1O2,2.0851,71.03,-0.2326,0.081,0.3136,0.154502,27.027,-347.710107,-347.703237,-347.702293,-347.741494,8
20291,C1CN1C1C2CC1C2,1.0887,75.9,-0.2218,0.0943,0.3161,0.167387,27.097,-327.833917,-327.827147,-327.826203,-327.865008,8
20292,C1CN1C1C2CC1O2,2.0923,68.26,-0.2313,0.0766,0.3079,0.14257,26.155,-363.745157,-363.73841,-363.737465,-363.776519,8
20293,C1NC1C1C2CN1C2,2.4543,72.47,-0.2213,0.0711,0.2924,0.156698,26.097,-343.863324,-343.856709,-343.855765,-343.894386,8
20294,C1OC1C1C2CC1C2,1.6084,71.92,-0.2621,0.0959,0.358,0.155353,26.159,-347.722087,-347.715401,-347.714457,-347.753406,8
20295,C1OC1C1C2CC1O2,1.8021,64.26,-0.2383,0.084,0.3222,0.130693,25.175,-383.633412,-383.626837,-383.625892,-383.664633,8
20296,C1OC1C1C2CN1C2,1.8492,68.54,-0.2301,0.0816,0.3117,0.143921,25.299,-363.746397,-363.7399,-363.738956,-363.777332,8
20297,C1CC1C1C2CCC12,0.2193,79.06,-0.2446,0.0923,0.3369,0.178701,29.01,-311.822176,-311.814828,-311.813884,-311.854119,8
20298,C1CC1C1C2COC12,1.5612,71.78,-0.2295,0.0802,0.3097,0.154613,27.397,-347.737471,-347.730379,-347.729435,-347.769243,8
20299,C1CN1C1C2CCC12,1.0498,76.26,-0.2332,0.0893,0.3225,0.166859,27.947,-327.858997,-327.851848,-327.850904,-327.890523,8
20300,C1CN1C1C2COC12,1.2039,67.88,-0.2124,0.0717,0.284,0.142736,26.453,-363.7679,-363.760935,-363.759991,-363.799961,8
20301,C1NC1C1C2CCN12,2.5294,70.95,-0.2182,0.069,0.2873,0.15604,27.134,-343.895816,-343.888773,-343.887829,-343.927434,8
20302,C1OC1C1C2CCC12,1.9614,71.8,-0.2503,0.0877,0.338,0.154767,27.277,-347.74455,-347.737444,-347.7365,-347.776347,8
20303,C1OC1C1C2CCN12,1.1861,67.15,-0.2264,0.0853,0.3117,0.143271,26.327,-363.778876,-363.771986,-363.771041,-363.810132,8
20304,C1OC1C1C2COC12,2.9081,64.48,-0.2405,0.0732,0.3138,0.130646,25.677,-383.659199,-383.652352,-383.651407,-383.690804,8
20305,C#Cc1cncnn1,2.6219,68.28,-0.2448,-0.0834,0.1614,0.072888,22.771,-356.412569,-356.406345,-356.405401,-356.442996,8
20306,C#Cc1cnncn1,3.0543,68.23,-0.2464,-0.0918,0.1546,0.072978,22.691,-356.413133,-356.406914,-356.40597,-356.443578,8
20307,C#Cc1cnnnn1,5.0748,64.57,-0.2632,-0.1085,0.1547,0.059205,22.652,-372.405388,-372.399023,-372.398079,-372.436105,8
20308,C#Cc1nccnn1,2.2628,68.44,-0.2439,-0.0796,0.1643,0.072759,22.763,-356.410498,-356.404288,-356.403344,-356.440909,8
20309,C#Cc1ncnnn1,3.0856,63.87,-0.2618,-0.1052,0.1566,0.060159,22.178,-372.434386,-372.428141,-372.427197,-372.464952,8
20310,C#CCc1ccn[nH]1,2.5495,68.13,-0.2351,0.026,0.2612,0.10846,26.227,-341.572035,-341.564836,-341.563892,-341.604843,8
20311,C#CCc1ccno1,2.7015,64.47,-0.258,-0.0134,0.2446,0.095094,25.373,-361.423173,-361.416144,-361.4152,-361.455201,8
20312,C#CCc1cnn[nH]1,4.6764,64.19,-0.2535,0.0029,0.2564,0.096323,25.191,-357.60737,-357.600307,-357.599363,-357.640428,8
20313,C#CCc1cnno1,3.7361,60.99,-0.2747,-0.0413,0.2334,0.082517,24.957,-377.464262,-377.457256,-377.456311,-377.49617,8
20314,C#CCc1c[nH]nc1,2.4792,67.91,-0.2399,0.0201,0.26,0.108411,26.415,-341.568303,-341.56106,-341.560116,-341.601067,8
20315,C#CCc1c[nH]nn1,3.7241,63.87,-0.2549,-0.0032,0.2518,0.096168,25.44,-357.608443,-357.601395,-357.600451,-357.640612,8
20316,C#CCc1cnoc1,2.9233,64.05,-0.2614,-0.0148,0.2466,0.09527,25.31,-361.418006,-361.410974,-361.410029,-361.450327,8
20317,C#CCc1conn1,3.3093,60.33,-0.2727,-0.0422,0.2305,0.082643,24.838,-377.462779,-377.45582,-377.454876,-377.494697,8
20318,C#CCc1[nH]ncn1,2.8056,63.47,-0.2603,0.0109,0.2712,0.097105,24.953,-357.636682,-357.62973,-357.628786,-357.668656,8
20319,C#CCc1ncno1,1.5738,60.35,-0.2808,-0.031,0.2497,0.083719,24.148,-377.485798,-377.478915,-377.477971,-377.518127,8
20320,C#CCc1cc[nH]n1,2.299,68.03,-0.2451,0.02,0.2651,0.108264,26.522,-341.571974,-341.564767,-341.563822,-341.604303,8
20321,C#CCc1nc[nH]n1,2.9342,63.93,-0.2586,0.0044,0.263,0.096905,25.199,-357.633539,-357.626532,-357.625588,-357.665662,8
20322,C#CCc1cn[nH]n1,0.4378,63.53,-0.2615,-0.0082,0.2533,0.096816,25.175,-357.613139,-357.606068,-357.605124,-357.646475,8
20323,C#CCc1ccon1,2.5771,64.22,-0.2669,-0.0137,0.2532,0.095161,25.404,-361.421908,-361.414905,-361.413961,-361.45398,8
20324,C#CCc1ncon1,1.0164,60.1,-0.2732,-0.0308,0.2424,0.083762,24.188,-377.485036,-377.47821,-377.477266,-377.516876,8
20325,C#CCc1cnon1,3.3504,60.33,-0.284,-0.0486,0.2354,0.083062,24.454,-377.44527,-377.438374,-377.43743,-377.477459,8
20326,C#CCc1nnon1,2.4383,57.12,-0.2857,-0.076,0.2096,0.07066,23.834,-393.487631,-393.480808,-393.479863,-393.519619,8
20327,C#CCn1cccn1,2.0681,68.78,-0.2416,0.019,0.2606,0.108232,25.789,-341.563058,-341.555971,-341.555026,-341.595203,8
20328,C#CCn1ccnn1,4.3251,64.82,-0.261,-0.0044,0.2566,0.096138,24.834,-357.599191,-357.592238,-357.591294,-357.631332,8
20329,C#CCn1cncn1,3.1557,63.95,-0.2657,0.0056,0.2713,0.096902,24.504,-357.624612,-357.617637,-357.616693,-357.657387,8
20330,C#CCn1cnnc1,5.7189,63.67,-0.2529,0.0038,0.2568,0.096243,24.877,-357.611583,-357.604529,-357.603585,-357.644633,8
20331,C#CCn1cnnn1,5.7535,60.31,-0.2846,-0.0196,0.265,0.084128,23.859,-373.639571,-373.632696,-373.631751,-373.672011,8
20332,C#CCn1nccn1,0.1699,64.91,-0.2654,-0.0087,0.2567,0.096729,24.573,-357.605209,-357.598284,-357.59734,-357.637458,8
20333,C#CCn1ncnn1,2.6169,60.84,-0.2904,-0.0308,0.2596,0.084639,23.607,-373.643687,-373.63691,-373.635965,-373.675689,8
20334,C#CCn1nnnn1,4.6448,57.04,-0.3026,-0.0525,0.25,0.071758,22.987,-389.663797,-389.657054,-389.656109,-389.696109,8
20335,C1C2C1C1=CC=NN21,2.8783,67.03,-0.2339,0.0009,0.2348,0.1104,21.977,-341.531815,-341.526347,-341.525403,-341.561209,8
20336,C1C2C1C1=CN=NN21,5.1866,63.19,-0.2508,-0.0139,0.2369,0.098123,21.221,-357.564652,-357.559234,-357.55829,-357.594114,8
20337,C1C2C1C1=NC=NN21,3.4658,61.89,-0.2553,-0.0165,0.2389,0.098872,20.816,-357.589934,-357.584628,-357.583684,-357.619233,8
20338,c1c2c([nH]n1)C=CC2,2.4306,69.79,-0.2077,-0.0158,0.192,0.111409,22.782,-341.60888,-341.603205,-341.602261,-341.638391,8
20339,c1c2c(on1)C=CC2,3.825,66.01,-0.2255,-0.0376,0.1879,0.098136,21.761,-361.459305,-361.453808,-361.452864,-361.488745,8
20340,c1c2c([nH]n1)CC=C2,2.5955,68.89,-0.205,-0.0021,0.203,0.11144,22.776,-341.607217,-341.601534,-341.600589,-341.636751,8
20341,c1c2c(on1)CC=C2,3.2067,64.87,-0.2225,-0.0215,0.201,0.098036,21.87,-361.456598,-361.451069,-361.450125,-361.48607,8
20342,c1cnn2c1C=CC2,2.6004,70.33,-0.2161,-0.026,0.1901,0.111329,22.115,-341.613845,-341.608277,-341.607332,-341.643352,8
20343,c1c2n(nn1)CC=C2,5.0113,65.87,-0.2339,-0.0407,0.1932,0.099273,21.158,-357.647659,-357.642231,-357.641287,-357.67708,8
20344,c1c2c(n[nH]1)CC=C2,1.6642,69.92,-0.2067,-0.0007,0.206,0.111229,22.989,-341.611251,-341.60556,-341.604616,-341.640732,8
20345,c1c2c(no1)CC=C2,3.1974,65.89,-0.2292,-0.0242,0.2049,0.098213,21.825,-361.461549,-361.456082,-361.455138,-361.490936,8
20346,c1nc2n(n1)CC=C2,3.6692,64.88,-0.2367,-0.0402,0.1965,0.099958,20.863,-357.674383,-357.668999,-357.668055,-357.703792,8
20347,c1c2c(n[nH]1)C=CC2,2.2808,69.74,-0.213,-0.0041,0.2089,0.111333,22.899,-341.611464,-341.605791,-341.604847,-341.640937,8
20348,c1c2c(no1)C=CC2,3.8107,65.55,-0.2463,-0.0308,0.2155,0.098357,21.701,-361.461789,-361.456347,-361.455403,-361.491162,8
20349,c1cnn2c1CC=C2,2.6845,69.88,-0.2185,-0.0145,0.204,0.111033,22.286,-341.6124,-341.606829,-341.605885,-341.641875,8
20350,c1nc2n(n1)C=CC2,3.2853,64.51,-0.2371,-0.0284,0.2087,0.099499,21.142,-357.672327,-357.666914,-357.66597,-357.701719,8
20351,c1c2n(nn1)C=CC2,5.0975,65.38,-0.2447,-0.0335,0.2113,0.098969,21.301,-357.645796,-357.640366,-357.639422,-357.675196,8
20352,c1cn[nH]c1C2CC2,2.8828,71.43,-0.2222,0.0232,0.2455,0.133521,25.869,-342.793265,-342.786434,-342.78549,-342.824882,8
20353,c1cnoc1C2CC2,3.0805,68.76,-0.2387,-0.0071,0.2316,0.120437,24.739,-362.648945,-362.642349,-362.641404,-362.680236,8
20354,c1c([nH]nn1)C2CC2,5.0873,67.38,-0.238,0.0062,0.2442,0.121358,24.795,-358.829778,-358.823047,-358.822103,-358.862333,8
20355,c1c(onn1)C2CC2,4.2985,65.42,-0.255,-0.0339,0.2211,0.107827,24.367,-378.691204,-378.684605,-378.683661,-378.722469,8
20356,c1c(cn[nH]1)C2CC2,2.2604,70.77,-0.22,0.0265,0.2465,0.133551,25.869,-342.791148,-342.784337,-342.783392,-342.822708,8
20357,c1c(nn[nH]1)C2CC2,4.0975,67.09,-0.2362,0.0009,0.2371,0.121258,24.89,-358.829751,-358.823068,-358.822123,-358.86153,8
20358,c1c(con1)C2CC2,3.3238,66.15,-0.2497,-0.0085,0.2412,0.120417,24.71,-362.640928,-362.63427,-362.633326,-362.672722,8
20359,c1c(nno1)C2CC2,3.8487,63.07,-0.2591,-0.0363,0.2228,0.107721,24.304,-378.684759,-378.678112,-378.677168,-378.716803,8
20360,c1nc([nH]n1)C2CC2,3.1104,67.11,-0.2427,0.015,0.2577,0.122313,24.456,-358.860928,-358.854335,-358.853391,-358.892344,8
20361,c1nc(on1)C2CC2,2.2717,63.92,-0.2686,-0.0217,0.2469,0.109039,23.545,-378.714664,-378.708237,-378.707293,-378.74585,8
20362,c1c[nH]nc1C2CC2,1.8377,71.02,-0.2258,0.0282,0.254,0.133417,25.976,-342.794494,-342.78771,-342.786766,-342.825833,8
20363,c1[nH]nc(n1)C2CC2,2.251,66.77,-0.2395,0.0098,0.2492,0.122061,24.595,-358.858735,-358.852111,-358.851167,-358.890354,8
20364,c1c(n[nH]n1)C2CC2,0.6871,66.79,-0.2428,0.001,0.2438,0.122036,24.633,-358.836233,-358.829616,-358.828672,-358.867637,8
20365,C1CC1c2n[nH]nn2,1.793,63.34,-0.2627,-0.023,0.2397,0.109943,23.567,-374.878651,-374.872216,-374.871272,-374.909862,8
20366,c1conc1C2CC2,2.9905,67.12,-0.2564,-0.0052,0.2512,0.120382,24.826,-362.645686,-362.639118,-362.638174,-362.676846,8
20367,c1nc(no1)C2CC2,0.9117,62.9,-0.2686,-0.0245,0.244,0.108924,23.577,-378.711028,-378.70454,-378.703595,-378.742909,8
20368,c1c(non1)C2CC2,4.1018,63.34,-0.2764,-0.0401,0.2362,0.108292,23.892,-378.669807,-378.663344,-378.6624,-378.701012,8
20369,C1CC1c2nnon2,3.2013,59.92,-0.2877,-0.0685,0.2191,0.095889,23.195,-394.715088,-394.708645,-394.707701,-394.746745,8
20370,c1cnn(c1)C2CC2,2.3282,71.41,-0.2309,0.0227,0.2536,0.133049,25.397,-342.785378,-342.778688,-342.777744,-342.817058,8
20371,c1cn(nn1)C2CC2,4.6961,67.31,-0.2534,0.0009,0.2543,0.121022,24.416,-358.822433,-358.815903,-358.814959,-358.85378,8
20372,c1ncn(n1)C2CC2,3.4169,66.45,-0.2527,0.0074,0.2601,0.12172,24.086,-358.846983,-358.840397,-358.839453,-358.880003,8
20373,c1nncn1C2CC2,6.1553,65.91,-0.248,0.0159,0.264,0.121212,24.414,-358.835303,-358.828691,-358.827747,-358.867214,8
20374,c1nnnn1C2CC2,6.0818,62.8,-0.2803,-0.0144,0.2659,0.108988,23.439,-374.863311,-374.85685,-374.855906,-374.895059,8
20375,c1cnn(n1)C2CC2,0.6284,68.03,-0.2449,-0.0011,0.2438,0.121665,24.071,-358.831783,-358.825301,-358.824357,-358.863247,8
20376,c1nnn(n1)C2CC2,2.8949,63.68,-0.2745,-0.0241,0.2504,0.109525,23.127,-374.870548,-374.864151,-374.863207,-374.902376,8
20377,C1CC1n2nnnn2,5.1546,59.94,-0.3039,-0.0448,0.2591,0.096762,22.462,-390.892123,-390.885831,-390.884887,-390.923536,8
20378,c1c2c([nH]n1)CCC2,2.647,70.05,-0.2202,0.0276,0.2478,0.135469,24.25,-342.814666,-342.808471,-342.807527,-342.844921,8
20379,c1c2c(on1)CCC2,3.5441,66.41,-0.2388,-0.0055,0.2333,0.122199,23.287,-362.665741,-362.659688,-362.658744,-362.696014,8
20380,C1Cc2c(nn[nH]2)C1,4.6739,66.33,-0.2358,0.0024,0.2382,0.123179,23.369,-358.850146,-358.844081,-358.843137,-358.88037,8
20381,C1Cc2c(onn2)C1,4.2979,63.62,-0.2477,-0.0362,0.2115,0.10891,23.601,-378.708335,-378.701988,-378.701044,-378.738885,8
20382,c1c2c([nH]n1)CCN2,2.9775,66.86,-0.1855,0.0269,0.2124,0.124074,23.806,-358.848036,-358.841952,-358.841008,-358.878099,8
20383,c1c2c(on1)CCN2,3.8789,63.31,-0.2031,-0.0067,0.1964,0.110815,22.767,-378.697632,-378.691723,-378.690779,-378.727672,8
20384,C1CNc2c1[nH]nn2,4.9354,63.23,-0.1991,0.0021,0.2012,0.111865,22.848,-374.885544,-374.879624,-374.878679,-374.915515,8
20385,C1CNc2c1onn2,4.7871,60.25,-0.2135,-0.037,0.1765,0.097957,22.624,-394.740159,-394.73418,-394.733235,-394.770258,8
20386,c1c2c([nH]n1)NCC2,3.2791,66.77,-0.1895,0.0413,0.2309,0.124014,23.93,-358.851348,-358.845203,-358.844259,-358.881495,8
20387,C1CNc2c1nn[nH]2,5.2269,63.41,-0.2036,0.0139,0.2176,0.111586,23.14,-374.885692,-374.879689,-374.878745,-374.915759,8
20388,c1c2c(on1)NCC2,4.1989,63.64,-0.2036,0.0109,0.2145,0.11082,22.941,-378.706255,-378.700313,-378.699368,-378.736277,8
20389,C1CC2=C(N1)ON=N2,4.8016,67.01,-0.223,-0.0574,0.1655,0.097093,24.923,-394.797191,-394.790161,-394.789217,-394.828855,8
20390,c1c2c([nH]n1)OCC2,2.5939,62.42,-0.2026,0.0394,0.242,0.111218,23.018,-378.727796,-378.721655,-378.720711,-378.758415,8
20391,C1COc2c1nn[nH]2,4.143,59.09,-0.2178,0.0093,0.2271,0.098699,22.235,-394.760115,-394.754041,-394.753097,-394.791335,8
20392,c1c2c([nH]n1)CCO2,3.51,62.88,-0.2005,0.02,0.2205,0.111207,22.978,-378.722958,-378.716905,-378.715961,-378.753218,8
20393,c1c2c(on1)CCO2,3.3643,59.45,-0.2181,-0.0138,0.2043,0.09787,21.969,-398.571223,-398.565302,-398.564358,-398.601674,8
20394,C1COc2c1[nH]nn2,5.8562,59.2,-0.2167,-0.0063,0.2104,0.099044,21.935,-394.759431,-394.753524,-394.75258,-394.789735,8
20395,C1COc2c1onn2,4.9059,56.41,-0.2296,-0.0455,0.1841,0.085006,21.817,-414.612893,-414.606887,-414.605943,-414.643519,8
20396,c1c2c(on1)OCC2,4.5481,59.1,-0.2207,0.0051,0.2258,0.098081,21.901,-398.580733,-398.574737,-398.573792,-398.611803,8
20397,C1CC2=C(O1)ON=N2,4.8425,62.52,-0.2401,-0.0715,0.1686,0.084602,23.594,-414.673324,-414.666497,-414.665552,-414.705013,8
20398,c1c2c(n[nH]1)CCC2,1.9435,70.23,-0.2274,0.0229,0.2502,0.135215,24.459,-342.816915,-342.810749,-342.809805,-342.847045,8
20399,c1c2c(n[nH]1)NCC2,2.1065,67.01,-0.1899,0.0309,0.2209,0.123709,24.266,-358.857767,-358.851584,-358.85064,-358.887829,8
20400,c1c2c(n[nH]1)OCC2,3.4194,62.73,-0.2097,0.0231,0.2328,0.111075,23.181,-378.73332,-378.727199,-378.726255,-378.763674,8
20401,c1c2c(no1)CCC2,3.4809,66.13,-0.2506,-0.0088,0.2417,0.122099,23.389,-362.667766,-362.661806,-362.660862,-362.697805,8
20402,c1c2c(no1)NCC2,4.0836,63.09,-0.2207,0.004,0.2248,0.110881,22.982,-378.710798,-378.70493,-378.703986,-378.740677,8
20403,c1c2c(no1)OCC2,4.8656,58.93,-0.2467,-0.0065,0.2402,0.098213,21.826,-398.584025,-398.578191,-398.577247,-398.61438,8
20404,c1c2c(n[nH]1)CCN2,2.1446,67.17,-0.1868,0.0273,0.2141,0.123648,24.261,-358.85262,-358.84647,-358.845526,-358.882657,8
20405,c1c2c(n[nH]1)CCO2,0.5636,63.03,-0.2037,0.0204,0.2242,0.110904,23.297,-378.727743,-378.721643,-378.720699,-378.75803,8
20406,C1Cc2c(n[nH]n2)C1,0.9436,66.06,-0.2459,-0.0036,0.2423,0.123592,23.323,-358.858131,-358.852109,-358.851165,-358.888236,8
20407,C1CNc2c1n[nH]n2,1.8443,63.06,-0.2049,0.0036,0.2085,0.111965,23.221,-374.897228,-374.891167,-374.890223,-374.927264,8
20408,C1COc2c1n[nH]n2,1.9793,58.82,-0.2252,-0.0049,0.2202,0.099264,22.141,-394.771117,-394.765067,-394.764123,-394.801775,8
20409,c1c2c(no1)CCN2,4.0129,63.26,-0.2087,-0.0029,0.2058,0.110695,23.038,-378.703982,-378.698121,-378.697177,-378.733856,8
20410,c1c2c(no1)CCO2,3.0356,59.29,-0.2284,-0.0118,0.2167,0.097929,22.036,-398.577453,-398.571642,-398.570697,-398.607604,8
20411,C1Cc2c(non2)C1,4.538,62.35,-0.2877,-0.0418,0.2459,0.109816,22.691,-378.693321,-378.68745,-378.686506,-378.723329,8
20412,C1CNc2c1non2,5.3767,59.56,-0.2365,-0.0297,0.2068,0.098495,22.375,-394.735154,-394.729358,-394.728414,-394.765007,8
20413,C1COc2c1non2,5.1746,55.49,-0.2636,-0.0422,0.2214,0.085735,21.211,-414.606324,-414.600522,-414.599577,-414.63704,8
20414,c1cn[nH]c1N2CC2,3.1688,67.85,-0.211,0.0305,0.2415,0.121714,24.955,-358.82739,-358.820713,-358.819769,-358.858796,8
20415,c1cnoc1N2CC2,3.7398,65.4,-0.2233,0.0023,0.2256,0.108601,23.86,-378.68213,-378.675636,-378.674691,-378.713461,8
20416,c1c([nH]nn1)N2CC2,5.1698,64.18,-0.2281,0.0062,0.2343,0.10961,23.914,-374.862572,-374.856069,-374.855125,-374.893822,8
20417,c1c(onn1)N2CC2,4.9276,62.25,-0.2393,-0.0261,0.2133,0.095944,23.567,-394.723692,-394.717178,-394.716233,-394.754917,8
20418,c1c(cn[nH]1)N2CC2,2.5956,67.5,-0.2024,0.0249,0.2273,0.121615,25.021,-358.822755,-358.816059,-358.815115,-358.854299,8
20419,c1c(nn[nH]1)N2CC2,2.7074,63.96,-0.2415,-0.002,0.2395,0.109538,23.825,-374.864062,-374.857544,-374.856599,-374.897001,8
20420,c1c(con1)N2CC2,3.686,63.74,-0.224,-0.009,0.215,0.108512,23.868,-378.672537,-378.66607,-378.665125,-378.703796,8
20421,c1c(nno1)N2CC2,2.6627,60.59,-0.2618,-0.0408,0.221,0.09594,23.305,-394.718291,-394.711889,-394.710944,-394.749724,8
20422,c1nc([nH]n1)N2CC2,2.5227,63.25,-0.2428,0.0143,0.2571,0.110508,23.462,-374.895204,-374.888743,-374.887799,-374.927173,8
20423,c1nc(on1)N2CC2,3.0898,60.7,-0.2505,-0.0113,0.2392,0.09738,22.57,-394.74949,-394.743188,-394.742244,-394.780593,8
20424,c1c[nH]nc1N2CC2,2.0918,67.83,-0.2084,0.0289,0.2373,0.121616,25.071,-358.829403,-358.822737,-358.821793,-358.860703,8
20425,c1[nH]nc(n1)N2CC2,2.5674,63.63,-0.2193,0.0136,0.2329,0.110342,23.666,-374.893162,-374.886708,-374.885764,-374.92436,8
20426,c1c(n[nH]n1)N2CC2,1.4844,63.72,-0.2237,0.0011,0.2248,0.110218,23.748,-374.870201,-374.86371,-374.862766,-374.90152,8
20427,C1CN1c2n[nH]nn2,2.476,60.1,-0.2392,-0.0232,0.216,0.098167,22.639,-390.910949,-390.904624,-390.90368,-390.94226,8
20428,c1conc1N2CC2,2.7224,64.14,-0.2371,-0.0029,0.2342,0.108668,23.833,-378.680477,-378.67406,-378.673116,-378.711513,8
20429,c1nc(no1)N2CC2,1.7532,59.97,-0.247,-0.0192,0.2279,0.097326,22.581,-394.745974,-394.739716,-394.738772,-394.77695,8
20430,c1c(non1)N2CC2,4.0116,60.42,-0.2536,-0.0385,0.2151,0.096563,22.921,-394.703761,-394.697453,-394.696509,-394.734806,8
20431,C1CN1c2nnon2,3.6969,56.99,-0.2649,-0.0654,0.1995,0.084258,22.2,-410.74823,-410.741991,-410.741047,-410.779285,8
20432,c1cnn2c1CCC2,2.9722,70.43,-0.2287,0.0323,0.2611,0.135427,23.614,-342.821092,-342.815027,-342.814083,-342.851268,8
20433,c1cnn2c1NCC2,3.5299,67.1,-0.1986,0.0399,0.2385,0.12397,23.218,-358.858273,-358.852311,-358.851367,-358.888275,8
20434,c1cnn2c1OCC2,2.7211,62.94,-0.2143,0.0326,0.2469,0.11118,22.269,-378.732373,-378.726454,-378.72551,-378.762577,8
20435,c1nc2n(n1)CCC2,3.7191,65.55,-0.2483,0.0194,0.2677,0.124049,22.43,-358.883099,-358.877178,-358.876233,-358.913257,8
20436,c1nc2n(n1)CCN2,4.2351,62.15,-0.2176,0.0288,0.2464,0.112632,22.017,-374.923087,-374.917282,-374.916338,-374.953025,8
20437,c1nc2n(n1)CCO2,4.1923,58.01,-0.2369,0.0197,0.2566,0.099903,20.969,-394.795657,-394.789885,-394.788941,-394.825906,8
20438,c1c2n(nn1)CCC2,5.3485,66.06,-0.2462,0.0099,0.2561,0.123406,22.68,-358.855465,-358.849531,-358.848587,-358.885577,8
20439,c1c2n(nn1)CCN2,5.8404,62.98,-0.2157,0.0149,0.2306,0.111853,22.346,-374.891656,-374.885808,-374.884864,-374.921607,8
20440,c1c2n(nn1)CCO2,5.189,58.97,-0.233,0.0061,0.2391,0.099034,21.38,-394.764092,-394.758291,-394.757346,-394.794258,8
20441,C1NC1C1=CC=NN1,3.8451,67.68,-0.2267,0.0235,0.2502,0.122675,24.552,-358.836224,-358.829698,-358.828754,-358.867285,8
20442,C1NC1C1=CC=NO1,4.2419,65.18,-0.2455,-0.0136,0.2319,0.109139,23.773,-378.684136,-378.677667,-378.676723,-378.715425,8
20443,C1NC1C1=CN=NN1,5.9345,63.94,-0.2442,-0.0007,0.2435,0.110187,23.795,-374.868187,-374.861658,-374.860714,-374.899663,8
20444,C1NC1C1=CN=NO1,5.2154,61.74,-0.2606,-0.0394,0.2212,0.096592,23.324,-394.725825,-394.719382,-394.718438,-394.757045,8
20445,C1NC1C1=CNN=C1,3.5719,67.35,-0.2253,0.025,0.2502,0.122371,24.854,-358.831101,-358.824437,-358.823493,-358.862575,8
20446,C1NC1C1=CNN=N1,3.0811,63.49,-0.241,0.0019,0.2429,0.110266,23.803,-374.870674,-374.864207,-374.863263,-374.901899,8
20447,C1NC1C1=CON=C1,4.0345,63.12,-0.2462,-0.0089,0.2374,0.109271,23.709,-378.681534,-378.675074,-378.67413,-378.712836,8
20448,C1NC1C1=CON=N1,3.8445,59.87,-0.2578,-0.0371,0.2207,0.096615,23.284,-394.725415,-394.71898,-394.718036,-394.756728,8
20449,C1NC1C1=NC=NN1,3.643,62.99,-0.2493,0.009,0.2583,0.111244,23.328,-374.900401,-374.894059,-374.893115,-374.931326,8
20450,C1NC1C1=NC=NO1,3.1352,60.35,-0.2695,-0.0285,0.241,0.097744,22.578,-394.749374,-394.743079,-394.742135,-394.780528,8
20451,C1NC1C1=NNC=C1,1.0836,67.53,-0.2304,0.0257,0.2561,0.122234,24.963,-358.834437,-358.827787,-358.826843,-358.865769,8
20452,C1NC1C1=NNC=N1,1.9053,63.26,-0.2434,0.0065,0.2499,0.11088,23.579,-374.894878,-374.88842,-374.887476,-374.926288,8
20453,C1NC1C1=NNN=C1,1.7409,63.28,-0.247,-0.0011,0.2459,0.110874,23.611,-374.875938,-374.869474,-374.86853,-374.90722,8
20454,C1NC1C1=NOC=C1,2.2809,63.53,-0.2556,-0.0079,0.2477,0.109153,23.84,-378.685005,-378.678558,-378.677614,-378.716182,8
20455,C1NC1C1=NOC=N1,2.0088,59.19,-0.2626,-0.0286,0.2341,0.09759,22.649,-394.746137,-394.739769,-394.738825,-394.77796,8
20456,C1NC1C1=NON=C1,4.2751,59.73,-0.2735,-0.042,0.2314,0.097057,22.915,-394.709161,-394.702827,-394.701883,-394.74035,8
20457,C1NC1C1=NON=N1,3.7589,56.43,-0.277,-0.0723,0.2047,0.084555,22.263,-410.749908,-410.743584,-410.74264,-410.78161,8
20458,C1c2c(nn[nH]2)CN1,4.1792,62.39,-0.2335,-0.0025,0.2311,0.111847,22.775,-374.881039,-374.87496,-374.874016,-374.911497,8
20459,c1c2c(on1)CNC2,2.8791,62.51,-0.2335,-0.0105,0.223,0.110694,22.759,-378.696815,-378.690636,-378.689692,-378.728017,8
20460,C1c2c(onn2)CN1,3.4326,59.95,-0.2442,-0.0424,0.2019,0.097289,23.206,-394.738543,-394.732031,-394.731086,-394.769593,8
20461,C1c2c(n[nH]n2)CN1,0.9067,62.15,-0.2356,-0.0084,0.2272,0.112324,22.689,-374.889521,-374.883524,-374.88258,-374.919738,8
20462,c1c2c(no1)CNC2,2.8012,62.13,-0.2436,-0.0132,0.2304,0.110982,22.688,-378.699594,-378.693711,-378.692767,-378.729615,8
20463,C1c2c(non2)CN1,3.4815,58.51,-0.2581,-0.0467,0.2114,0.098623,22.023,-394.724016,-394.718225,-394.717281,-394.753986,8
20464,C1OC1C1=CC=NN1,2.6737,63.96,-0.2372,0.0101,0.2473,0.109775,23.828,-378.715925,-378.709477,-378.708532,-378.74696,8
20465,C1OC1C1=CC=NO1,3.379,61.23,-0.2592,-0.0269,0.2323,0.096363,22.958,-398.564607,-398.558252,-398.557308,-398.595809,8
20466,C1OC1C1=CN=NN1,4.7343,60.28,-0.2545,-0.0109,0.2436,0.097324,23.015,-394.74805,-394.741628,-394.740684,-394.779419,8
20467,C1OC1C1=CN=NO1,3.9123,57.79,-0.2761,-0.052,0.2241,0.083756,22.531,-414.605351,-414.599006,-414.598062,-414.636542,8
20468,C1OC1C1=CNN=C1,3.3962,63.63,-0.2362,0.0166,0.2528,0.109512,24.066,-378.713043,-378.706465,-378.705521,-378.744535,8
20469,C1OC1C1=CNN=N1,3.2596,59.72,-0.252,-0.0068,0.2452,0.097365,23.032,-394.751119,-394.74474,-394.743795,-394.782329,8
20470,C1OC1C1=CON=C1,2.8055,59.42,-0.2577,-0.0182,0.2395,0.096413,22.935,-398.561931,-398.55557,-398.554626,-398.59316,8
20471,C1OC1C1=CON=N1,2.7188,56.18,-0.2705,-0.0462,0.2243,0.083745,22.513,-414.604787,-414.598453,-414.597509,-414.636006,8
20472,C1OC1C1=NC=NO1,2.2238,56.48,-0.2865,-0.0419,0.2446,0.084869,21.802,-414.628264,-414.622069,-414.621125,-414.659358,8
20473,C1OC1C1=NNC=C1,3.3051,63.73,-0.243,0.0098,0.2528,0.109482,24.061,-378.7138,-378.707235,-378.706291,-378.745463,8
20474,C1OC1C1=NNN=C1,1.642,59.55,-0.2589,-0.0103,0.2487,0.098024,22.811,-394.756512,-394.750152,-394.749208,-394.787741,8
20475,C1OC1C1=NOC=C1,2.3742,59.76,-0.2693,-0.0182,0.2511,0.096265,23.072,-398.565047,-398.558688,-398.557744,-398.596207,8
20476,C1OC1C1=NOC=N1,2.3266,55.58,-0.2803,-0.0382,0.242,0.084764,21.836,-414.625876,-414.619635,-414.618691,-414.657424,8
20477,C1OC1C1=NON=C1,3.1552,56.06,-0.2918,-0.0522,0.2397,0.084159,22.151,-414.58819,-414.581945,-414.581001,-414.619352,8
20478,C1OC1C1=NON=N1,2.6859,52.64,-0.2974,-0.0822,0.2152,0.071686,21.488,-430.628643,-430.622425,-430.621481,-430.660217,8
20479,c1c2c([nH]n1)OCO2,2.3331,55.32,-0.1978,0.0259,0.2238,0.086901,21.759,-414.631224,-414.625411,-414.624467,-414.661126,8
20480,c1c2c(on1)OCO2,3.2719,52.26,-0.2142,-0.0103,0.2038,0.073591,20.741,-434.480057,-434.474407,-434.473463,-434.509973,8
20481,C1OC2=C(O1)N=NO2,3.3544,56.63,-0.227,-0.0914,0.1356,0.059975,22.5,-450.577972,-450.571292,-450.570348,-450.609478,8
20482,c1c2c(n[nH]1)OCO2,2.149,55.62,-0.2064,0.0196,0.226,0.086648,22.024,-414.64143,-414.635479,-414.634535,-414.671533,8
20483,c1c2c(no1)OCO2,3.5441,52.15,-0.2374,-0.0071,0.2303,0.073792,20.563,-434.491703,-434.486033,-434.485089,-434.522208,8
20484,C1Oc2c(n[nH]n2)O1,1.529,52.06,-0.2268,-0.0123,0.2146,0.074957,20.802,-430.680404,-430.674665,-430.67372,-430.710474,8
20485,C1Oc2c(non2)O1,4.6443,48.75,-0.2651,-0.0408,0.2243,0.061583,19.823,-450.516838,-450.511337,-450.510393,-450.54689,8
20486,c1c2c([nH]n1)COC2,1.411,62.88,-0.2298,0.0171,0.2469,0.111128,22.74,-378.724443,-378.71831,-378.717365,-378.755019,8
20487,C1c2c(nn[nH]2)CO1,3.6567,59.36,-0.2447,-0.0097,0.235,0.098787,21.864,-394.757765,-394.75179,-394.750846,-394.788205,8
20488,c1c2c(on1)COC2,1.8886,59.39,-0.2473,-0.0179,0.2295,0.09785,21.771,-398.573299,-398.567364,-398.56642,-398.603686,8
20489,C1OCC2=C1ON=N2,2.5649,64.27,-0.2442,-0.0738,0.1704,0.083722,23.95,-414.646368,-414.639451,-414.638507,-414.678048,8
20490,c1c2c(n[nH]1)COC2,3.0317,63.1,-0.2319,0.0117,0.2436,0.110836,22.908,-378.728035,-378.72185,-378.720906,-378.759025,8
20491,C1c2c(n[nH]n2)CO1,0.9806,59.14,-0.2478,-0.0162,0.2316,0.0992,21.782,-394.766753,-394.760771,-394.759827,-394.797381,8
20492,c1c2c(no1)COC2,2.386,59.14,-0.2569,-0.0214,0.2355,0.097747,21.848,-398.576763,-398.570825,-398.569881,-398.607333,8
20493,C1c2c(non2)CO1,2.6132,55.58,-0.277,-0.0559,0.2211,0.08538,21.169,-414.599648,-414.593813,-414.592869,-414.630142,8
20494,CC#Cc1ccn[nH]1,2.8674,78.12,-0.2216,-0.0115,0.2102,0.10869,26.369,-341.589712,-341.582096,-341.581152,-341.623765,8
20495,CC#Cc1ccno1,3.5934,75.18,-0.2383,-0.0377,0.2006,0.09532,25.364,-361.438662,-361.431204,-361.430259,-361.473714,8
20496,CC#Cc1cnn[nH]1,5.2223,73.99,-0.2382,-0.0283,0.2099,0.096526,25.36,-357.625129,-357.617688,-357.616744,-357.658722,8
20497,CC#Cc1cnno1,4.9998,71.38,-0.2549,-0.0585,0.1963,0.082929,24.771,-377.479547,-377.472201,-377.471257,-377.512823,8
20498,CC#Cc1c[nH]nc1,2.2293,76.41,-0.2149,0.0079,0.2229,0.108651,26.469,-341.588249,-341.580617,-341.579673,-341.622225,8
20499,CC#Cc1c[nH]nn1,4.2116,72.81,-0.229,-0.0068,0.2222,0.096379,25.448,-357.622798,-357.615354,-357.61441,-357.656672,8
20500,CC#Cc1cnoc1,3.4568,72.1,-0.2349,-0.0231,0.2117,0.095363,25.468,-361.436974,-361.429514,-361.42857,-361.47078,8
20501,CC#Cc1conn1,4.1065,69.11,-0.2445,-0.0449,0.1996,0.082642,25.066,-377.477792,-377.470364,-377.46942,-377.511718,8
20502,CC#Cc1ncno1,3.0119,69.84,-0.264,-0.0544,0.2096,0.083803,24.175,-377.499679,-377.492398,-377.491454,-377.534192,8
20503,CC#Cc1cc[nH]n1,1.8433,76.64,-0.2189,0.0032,0.2222,0.108502,26.48,-341.586904,-341.579277,-341.578332,-341.621764,8
20504,CC#Cc1nc[nH]n1,1.8759,72.05,-0.2328,-0.0093,0.2235,0.096958,25.215,-357.646651,-357.639213,-357.638269,-357.681222,8
20505,CC#Cc1cn[nH]n1,0.8481,72.29,-0.2349,-0.0172,0.2177,0.097142,25.155,-357.628527,-357.621144,-357.6202,-357.661748,8
20506,CC#Cc1n[nH]nn1,2.1771,68.3,-0.253,-0.0339,0.2191,0.084757,24.197,-373.665094,-373.657832,-373.656888,-373.699016,8
20507,CC#Cc1ccon1,3.0951,72.17,-0.2474,-0.0284,0.219,0.095322,25.449,-361.435477,-361.428064,-361.42712,-361.46876,8
20508,CC#Cc1ncon1,1.4887,67.7,-0.2597,-0.0421,0.2176,0.083748,24.26,-377.497399,-377.49011,-377.489166,-377.531871,8
20509,CC#Cc1cnon1,4.4589,68.4,-0.2636,-0.0566,0.207,0.083195,24.511,-377.459763,-377.452443,-377.451499,-377.494581,8
20510,CC#Cc1nnon1,3.9096,64.92,-0.2761,-0.0773,0.1988,0.070635,23.952,-393.501407,-393.494155,-393.493211,-393.53562,8
20511,CC(=O)c1ccn[nH]1,2.2015,66.21,-0.2574,-0.0552,0.2022,0.108536,25.717,-378.76514,-378.757983,-378.757039,-378.796896,8
20512,CC(=O)c1ccno1,0.525,62.39,-0.2677,-0.0745,0.1933,0.095072,24.816,-398.615411,-398.608347,-398.607403,-398.647287,8
20513,CC(=O)c1cnno1,1.8886,58.42,-0.2823,-0.0924,0.1899,0.082442,24.377,-414.654227,-414.64717,-414.646225,-414.686166,8
20514,CC(=O)c1c[nH]nc1,1.7328,64.84,-0.2432,-0.034,0.2092,0.108695,25.621,-378.767574,-378.760415,-378.75947,-378.799439,8
20515,CC(=O)c1c[nH]nn1,2.9784,61.23,-0.2524,-0.045,0.2073,0.096279,24.77,-394.80421,-394.797166,-394.796222,-394.836053,8
20516,CC(=O)c1cnoc1,3.1775,60.79,-0.2626,-0.0567,0.2059,0.095177,24.832,-398.614432,-398.607354,-398.60641,-398.646376,8
20517,CC(=O)c1conn1,0.5439,57.84,-0.2685,-0.0667,0.2018,0.082256,24.69,-414.657292,-414.65016,-414.649216,-414.68921,8
20518,CC(=O)c1ncno1,1.7162,57.46,-0.2801,-0.0903,0.1898,0.083338,23.766,-414.671243,-414.664303,-414.663359,-414.703198,8
20519,CC(=O)c1cc[nH]n1,4.2601,65.17,-0.2421,-0.0363,0.2057,0.108474,25.777,-378.76844,-378.761248,-378.760304,-378.800381,8
20520,CC(=O)c1cn[nH]n1,2.8941,60.79,-0.2565,-0.0527,0.2037,0.096953,24.523,-394.80808,-394.801057,-394.800113,-394.839939,8
20521,CC(=O)c1ccon1,1.4877,60.67,-0.2633,-0.0628,0.2005,0.095108,24.87,-398.614748,-398.607676,-398.606731,-398.646709,8
20522,CC(=O)c1ncon1,3.769,56.18,-0.2676,-0.0749,0.1927,0.083389,23.767,-414.671242,-414.664332,-414.663388,-414.703196,8
20523,CC(=O)c1cnon1,1.4105,56.88,-0.2797,-0.0847,0.195,0.082898,24.023,-414.637371,-414.630403,-414.629459,-414.66928,8
20524,CC(=O)c1nnon1,2.7221,53.49,-0.2864,-0.1002,0.1862,0.07009,23.704,-430.674754,-430.667765,-430.666821,-430.706764,8
20525,CC(=O)n1cccn1,1.5086,65.71,-0.2621,-0.0432,0.2189,0.108302,25.193,-378.775458,-378.768468,-378.767523,-378.807022,8
20526,CC(=O)n1ccnn1,1.1199,61.11,-0.2761,-0.0641,0.212,0.095934,24.407,-394.80756,-394.800634,-394.799689,-394.839182,8
20527,CC(=O)n1cncn1,1.7348,60.52,-0.2855,-0.0589,0.2265,0.096796,24.025,-394.833777,-394.826921,-394.825977,-394.865315,8
20528,CC(=O)n1cnnc1,4.6246,59.77,-0.2713,-0.0617,0.2097,0.096292,24.364,-394.819561,-394.812677,-394.811732,-394.851063,8
20529,CC(=O)n1cnnn1,3.2453,56.53,-0.3003,-0.0796,0.2207,0.083785,23.534,-410.84593,-410.839094,-410.83815,-410.877538,8
20530,CC(=O)n1nccn1,3.1199,62.18,-0.2826,-0.0596,0.2231,0.096429,24.132,-394.809409,-394.802555,-394.801611,-394.840957,8
20531,CC(=O)n1ncnn1,1.2169,57.47,-0.2942,-0.0813,0.2129,0.084104,23.331,-410.844782,-410.837984,-410.837039,-410.876413,8
20532,CC(=O)n1nnnn1,3.9923,53.44,-0.3139,-0.1012,0.2127,0.071038,22.864,-426.862604,-426.855828,-426.854883,-426.894295,8
20533,CC(C)c1ccn[nH]1,2.7241,73.45,-0.231,0.0278,0.2588,0.155449,29.643,-344.017236,-344.009187,-344.008243,-344.050427,8
20534,CC(C)c1ccno1,3.0222,70.33,-0.2509,-0.0055,0.2454,0.142326,28.607,-363.871271,-363.863428,-363.862483,-363.903891,8
20535,CC(C)c1cnn[nH]1,4.9124,69.42,-0.2494,0.0033,0.2527,0.143443,28.544,-360.053494,-360.045669,-360.044725,-360.08634,8
20536,CC(C)c1cnno1,4.1087,66.85,-0.2678,-0.0334,0.2344,0.129818,28.148,-379.91328,-379.905475,-379.904531,-379.94583,8
20537,CC(C)c1c[nH]nc1,2.2553,73.18,-0.2324,0.0267,0.2591,0.155452,29.652,-344.014684,-344.006676,-344.005731,-344.047553,8
20538,CC(C)c1c[nH]nn1,3.9555,69.53,-0.2492,0.0027,0.2519,0.143338,28.625,-360.054168,-360.046382,-360.045438,-360.086802,8
20539,CC(C)c1cnoc1,3.3493,69.11,-0.2538,-0.0075,0.2463,0.142408,28.497,-363.86507,-363.857319,-363.856375,-363.897677,8
20540,CC(C)c1conn1,3.7056,65.92,-0.2677,-0.0359,0.2318,0.129816,28.053,-379.909934,-379.902224,-379.90128,-379.942396,8
20541,CC(C)c1[nH]ncn1,3.1409,68.93,-0.2539,0.0157,0.2697,0.144273,28.228,-360.082076,-360.074344,-360.0734,-360.114855,8
20542,CC(C)c1ncno1,2.0007,65.66,-0.2841,-0.0206,0.2635,0.130912,27.424,-379.936687,-379.928986,-379.928042,-379.969576,8
20543,CC(C)c1cc[nH]n1,1.9274,73.48,-0.2395,0.028,0.2675,0.155239,29.797,-344.017934,-344.009887,-344.008942,-344.051027,8
20544,CC(C)c1nc[nH]n1,2.3849,69.13,-0.2561,0.0133,0.2693,0.143952,28.439,-360.081757,-360.073974,-360.073029,-360.114416,8
20545,CC(C)c1cn[nH]n1,0.5254,69.2,-0.2574,0.0006,0.258,0.143954,28.425,-360.059737,-360.051881,-360.050937,-360.092834,8
20546,CC(C)c1n[nH]nn1,1.924,65.54,-0.2853,-0.0238,0.2615,0.131839,27.416,-376.100937,-376.093268,-376.092324,-376.133632,8
20547,CC(C)c1ccon1,2.8088,69.56,-0.2606,-0.0056,0.255,0.142184,28.693,-363.869282,-363.861448,-363.860504,-363.90199,8
20548,CC(C)c1ncon1,1.0688,65.27,-0.2896,-0.0213,0.2683,0.130835,27.457,-379.934711,-379.927096,-379.926152,-379.9671,8
20549,CC(C)c1cnon1,3.8416,65.69,-0.2982,-0.0407,0.2575,0.130137,27.756,-379.893549,-379.885826,-379.884881,-379.926276,8
20550,CC(C)c1nnon1,2.9153,62.15,-0.314,-0.067,0.247,0.117799,27.094,-395.938642,-395.93104,-395.930096,-395.971143,8
20551,CC(C)n1cccn1,2.317,73.69,-0.2366,0.0287,0.2653,0.155108,29.179,-344.015293,-344.007354,-344.006409,-344.049182,8
20552,CC(C)n1ccnn1,4.6479,69.59,-0.2542,0.0063,0.2605,0.143089,28.225,-360.052689,-360.044914,-360.043969,-360.085576,8
20553,CC(C)n1cncn1,3.4588,68.95,-0.2589,0.0127,0.2716,0.144131,27.759,-360.077424,-360.069816,-360.068872,-360.109877,8
20554,CC(C)n1cnnc1,6.2478,68.43,-0.2457,0.023,0.2688,0.143351,28.191,-360.065318,-360.057541,-360.056597,-360.098167,8
20555,CC(C)n1cnnn1,6.0621,65.18,-0.2784,-0.0091,0.2693,0.131103,27.24,-376.093951,-376.086255,-376.085311,-376.127589,8
20556,CC(C)n1nccn1,0.6683,70.09,-0.2552,0.0035,0.2587,0.143719,27.931,-360.060562,-360.052832,-360.051888,-360.093448,8
20557,CC(C)n1ncnn1,2.9705,65.77,-0.2846,-0.0193,0.2653,0.131612,26.99,-376.099633,-376.091986,-376.091042,-376.133278,8
20558,CC(C)n1nnnn1,5.1471,62.02,-0.3136,-0.04,0.2737,0.11887,26.341,-392.121692,-392.114167,-392.113222,-392.154362,8
20559,CC([NH3+])C1=CN=N[N-]1,5.6371,66.18,-0.246,0.0079,0.254,0.133026,27.722,-376.09971,-376.092183,-376.091239,-376.131776,8
20560,CC(N)C1=NC=NO1,2.547,61.99,-0.2553,-0.0224,0.2329,0.119993,27.0,-395.97727,-395.969691,-395.968747,-396.009866,8
20561,CC([NH3+])C1=N[N-]N=N1,6.1453,61.82,-0.2723,-0.0068,0.2655,0.12096,26.873,-392.145304,-392.137911,-392.136966,-392.177228,8
20562,CC(O)C1=CC=NN1,2.4899,66.17,-0.2369,0.0197,0.2566,0.132271,28.085,-379.943524,-379.935959,-379.935015,-379.975708,8
20563,CC(O)C1=CC=NO1,2.1876,62.98,-0.261,-0.0164,0.2447,0.118775,27.341,-399.793712,-399.786157,-399.785212,-399.82611,8
20564,CC(O)C1=CN=NN1,4.2513,62.25,-0.2556,-0.0019,0.2537,0.120124,27.085,-395.97921,-395.97178,-395.970835,-396.011353,8
20565,CC(O)C1=CN=NO1,3.0156,59.63,-0.2774,-0.0436,0.2338,0.106135,26.962,-415.834972,-415.827416,-415.826472,-415.867365,8
20566,CC(O)C1=CNN=C1,1.429,65.83,-0.2374,0.0204,0.2579,0.132124,28.274,-379.93995,-379.932309,-379.931365,-379.97237,8
20567,CC(O)C1=CNN=N1,4.2958,62.44,-0.2597,-0.0087,0.251,0.119977,27.231,-395.97931,-395.971806,-395.970861,-396.011892,8
20568,CC(O)C1=CON=C1,4.1728,62.4,-0.2529,-0.0072,0.2457,0.118648,27.371,-399.789263,-399.781681,-399.780737,-399.821783,8
20569,CC(O)C1=CON=N1,2.627,58.95,-0.2767,-0.0455,0.2312,0.106312,26.772,-415.833411,-415.825933,-415.824989,-415.865798,8
20570,CC(O)C1=NC=NO1,1.5388,58.35,-0.292,-0.03,0.262,0.107231,26.218,-415.857687,-415.850252,-415.849307,-415.890301,8
20571,CC(O)C1=NNC=C1,3.9067,66.2,-0.2419,0.0154,0.2573,0.131755,28.497,-379.944084,-379.936311,-379.935367,-379.976743,8
20572,CC(O)C1=NNC=N1,4.1326,61.88,-0.255,0.0003,0.2553,0.12013,27.381,-396.006493,-395.998722,-395.997778,-396.039675,8
20573,CC(O)C1=NNN=C1,1.4133,61.9,-0.262,-0.0113,0.2507,0.120366,27.197,-395.984097,-395.976476,-395.975532,-396.017358,8
20574,CC(O)C1=NOC=C1,3.3695,62.48,-0.2651,-0.0171,0.248,0.118593,27.424,-399.7934,-399.785816,-399.784871,-399.825741,8
20575,CC(O)C1=NOC=N1,2.0648,58.1,-0.2778,-0.0317,0.2461,0.107157,26.313,-415.857359,-415.849926,-415.848982,-415.889548,8
20576,CC(O)C1=NON=C1,2.8836,58.63,-0.2838,-0.0511,0.2327,0.106514,26.543,-415.816014,-415.808534,-415.807589,-415.848464,8
20577,CC(O)C1=NON=N1,2.1034,55.07,-0.2965,-0.0761,0.2204,0.094091,25.917,-431.85975,-431.85236,-431.851416,-431.892055,8
20578,Cc1c([nH]nc1N)C,2.0922,71.71,-0.1944,0.04,0.2344,0.142997,31.326,-360.079031,-360.070299,-360.069354,-360.112196,8
20579,Cc1c(onc1N)C,3.3774,68.07,-0.2243,0.0134,0.2376,0.130169,30.016,-379.935462,-379.927087,-379.926142,-379.968328,8
20580,Cc1c([nH]nc1O)C,2.2731,67.56,-0.2099,0.0342,0.2441,0.130601,30.162,-379.959632,-379.951121,-379.950177,-379.992905,8
20581,Cc1c(onc1O)C,2.1771,64.09,-0.2407,0.0062,0.2469,0.117841,28.672,-399.814702,-399.806563,-399.805619,-399.847798,8
20582,Cc1c(cn[nH]1)C#C,2.6783,72.72,-0.2213,0.004,0.2253,0.107715,27.546,-341.586003,-341.578414,-341.57747,-341.618252,8
20583,Cc1c(cn[nH]1)C#N,4.859,66.55,-0.2574,-0.018,0.2394,0.09769,25.153,-357.692718,-357.685539,-357.684595,-357.725006,8
20584,Cc1c(cno1)C#C,2.6415,68.94,-0.2393,-0.0241,0.2152,0.094509,26.507,-361.437311,-361.429979,-361.429035,-361.469068,8
20585,Cc1c(cno1)C#N,2.1321,63.02,-0.2763,-0.0469,0.2294,0.084328,24.268,-377.541508,-377.534567,-377.533622,-377.57312,8
20586,Cc1c(cn[nH]1)C=O,5.1757,66.77,-0.246,-0.0382,0.2078,0.108262,25.929,-378.764015,-378.756576,-378.755632,-378.796698,8
20587,Cc1c(cno1)C=O,3.3262,63.02,-0.2636,-0.0573,0.2063,0.094908,25.074,-398.614975,-398.607759,-398.606815,-398.646965,8
20588,Cc1c(nn[nH]1)C=O,7.2348,63.16,-0.2533,-0.0493,0.204,0.095772,25.114,-394.79426,-394.786964,-394.78602,-394.826645,8
20589,Cc1c(nno1)C=O,5.1413,60.23,-0.2684,-0.065,0.2034,0.081791,25.132,-414.65301,-414.645679,-414.644735,-414.684968,8
20590,Cc1c(cn[nH]1)CO,2.7197,67.38,-0.225,0.0244,0.2494,0.131791,28.653,-379.941064,-379.933027,-379.932083,-379.973899,8
20591,Cc1c(cno1)CO,4.2807,64.06,-0.2467,-0.0048,0.2419,0.118324,27.748,-399.793505,-399.785532,-399.784588,-399.826886,8
20592,Cc1c(nn[nH]1)CO,3.7855,63.22,-0.2448,-0.0011,0.2437,0.119964,27.559,-395.981961,-395.974199,-395.973255,-396.014476,8
20593,Cc1c(nno1)CO,2.81,60.0,-0.2616,-0.0373,0.2243,0.106316,27.078,-415.839817,-415.832121,-415.831177,-415.872304,8
20594,Cc1cn[nH]c1CO,3.7859,67.23,-0.2219,0.0271,0.249,0.131574,28.706,-379.941033,-379.93287,-379.931925,-379.974326,8
20595,Cc1c([nH]nn1)CO,5.61,63.51,-0.2375,0.0078,0.2453,0.119365,27.748,-395.980279,-395.97225,-395.971306,-396.013612,8
20596,Cc1cnoc1CO,2.1127,63.47,-0.248,-0.0133,0.2346,0.11885,27.571,-399.793373,-399.785592,-399.784647,-399.825997,8
20597,Cc1c(onn1)CO,3.0132,60.04,-0.2608,-0.0371,0.2237,0.106256,27.113,-415.837391,-415.829677,-415.828733,-415.869954,8
20598,Cc1c(c(n[nH]1)N)N,1.6995,68.0,-0.1963,0.0395,0.2358,0.132324,30.905,-376.121788,-376.113311,-376.112366,-376.154296,8
20599,Cc1c(c(no1)N)N,3.6916,64.93,-0.2111,0.0156,0.2267,0.119526,29.564,-395.978521,-395.970404,-395.96946,-396.010812,8
20600,Cc1c(c(n[nH]1)O)N,1.1731,63.72,-0.2115,0.0335,0.245,0.119856,29.737,-396.002406,-395.994058,-395.993113,-396.035618,8
20601,Cc1c(c(no1)O)N,2.2083,60.62,-0.2228,0.006,0.2288,0.106965,28.396,-415.856551,-415.848537,-415.847593,-415.889356,8
20602,Cc1c([nH]nc1N)N,3.0329,68.07,-0.1892,0.0482,0.2374,0.131994,31.191,-376.124265,-376.115641,-376.114696,-376.157053,8
20603,Cc1c([nH]nc1O)N,2.7097,64.04,-0.1994,0.043,0.2424,0.119779,29.97,-396.005475,-395.997194,-395.99625,-396.037906,8
20604,Cc1c(noc1N)N,3.7926,64.66,-0.203,0.0324,0.2354,0.119452,29.862,-395.984621,-395.976483,-395.975539,-396.01682,8
20605,Cc1c(onc1O)N,2.7712,60.69,-0.2099,0.0259,0.2358,0.107129,28.539,-415.864254,-415.85637,-415.855426,-415.896576,8
20606,Cc1c(nn[nH]1)C#C,4.8989,69.0,-0.2355,-0.0099,0.2256,0.095639,26.409,-357.619844,-357.612523,-357.611579,-357.651622,8
20607,Cc1c(nn[nH]1)C#N,6.7017,62.91,-0.2735,-0.0324,0.2411,0.085361,24.24,-373.723904,-373.716949,-373.716004,-373.755582,8
20608,Cc1c(nno1)C#C,3.9577,65.82,-0.2497,-0.0451,0.2046,0.081884,26.051,-377.477636,-377.470366,-377.469422,-377.509258,8
20609,Cc1c(nno1)C#N,4.0799,59.93,-0.2895,-0.0682,0.2212,0.071477,24.023,-393.579293,-393.572357,-393.571412,-393.610789,8
20610,Cc1cn[nH]c1C#C,1.7231,73.81,-0.2273,-0.0168,0.2105,0.107719,27.474,-341.583209,-341.575593,-341.574649,-341.615769,8
20611,Cc1cn[nH]c1C#N,2.2136,67.55,-0.2609,-0.0411,0.2198,0.097532,25.25,-357.686446,-357.67923,-357.678285,-357.718776,8
20612,Cc1cn[nH]c1C=O,2.4714,67.63,-0.2575,-0.0631,0.1943,0.108412,25.775,-378.763208,-378.755833,-378.754889,-378.795709,8
20613,Cc1c([nH]nn1)C#C,3.768,69.97,-0.242,-0.0329,0.2092,0.095543,26.454,-357.621106,-357.613688,-357.612743,-357.653463,8
20614,Cc1c([nH]nn1)C#N,0.4,63.89,-0.277,-0.0584,0.2186,0.085242,24.306,-373.722401,-373.715364,-373.71442,-373.754503,8
20615,Cc1c([nH]nn1)C=O,2.1057,63.45,-0.2739,-0.0766,0.1973,0.096091,24.877,-394.799984,-394.792707,-394.791763,-394.832875,8
20616,Cc1c(c(n[nH]1)N)O,0.6835,64.51,-0.1976,0.033,0.2306,0.119703,29.896,-395.999516,-395.991126,-395.990182,-396.032314,8
20617,Cc1c(c(n[nH]1)O)O,1.0974,60.35,-0.1978,0.0317,0.2295,0.106841,29.406,-415.879538,-415.871165,-415.870221,-415.912481,8
20618,Cc1c(n[nH]c1O)N,2.4421,63.63,-0.1957,0.0483,0.244,0.119505,30.212,-396.002878,-395.994494,-395.99355,-396.035359,8
20619,Cc1c([nH]nc1O)O,1.8911,59.58,-0.2085,0.0469,0.2554,0.10711,29.024,-415.883791,-415.875623,-415.874679,-415.916545,8
20620,Cc1cnoc1C#C,3.3156,70.44,-0.2435,-0.0425,0.201,0.094632,26.31,-361.431673,-361.424366,-361.423422,-361.46347,8
20621,Cc1cnoc1C#N,4.3533,64.01,-0.2795,-0.0684,0.2111,0.084283,24.24,-377.531802,-377.524859,-377.523915,-377.563399,8
20622,Cc1cnoc1C=O,5.1307,63.9,-0.2701,-0.08,0.19,0.094884,25.019,-398.60535,-398.598122,-398.597177,-398.637413,8
20623,Cc1c(onn1)C#C,3.918,66.88,-0.2581,-0.0627,0.1954,0.082222,25.673,-377.474712,-377.467515,-377.466571,-377.506382,8
20624,Cc1c(onn1)C#N,2.658,60.63,-0.2946,-0.0898,0.2048,0.071722,23.721,-393.572742,-393.565883,-393.564939,-393.604221,8
20625,Cc1c(onn1)C=O,4.1637,60.07,-0.2841,-0.0973,0.1868,0.082387,24.45,-414.647139,-414.639993,-414.639048,-414.679071,8
20626,Cc1cnn2c1CC2,2.9404,72.37,-0.2235,0.0342,0.2577,0.132669,25.738,-342.774983,-342.767801,-342.766857,-342.807599,8
20627,Cc1c2n(nn1)CC2,4.9771,68.56,-0.2389,0.0122,0.2512,0.120563,24.911,-358.812473,-358.805529,-358.804585,-358.844266,8
20628,CC1=CC(=N)C=NO1,1.4123,70.56,-0.2358,-0.053,0.1828,0.107654,25.846,-378.706637,-378.699681,-378.698737,-378.737843,8
20629,CC1=CC(=N)N=NN1,5.612,70.73,-0.2206,-0.0514,0.1693,0.108401,26.246,-374.885658,-374.87851,-374.877566,-374.917242,8
20630,CC1=CC(=N)N=NO1,2.5029,68.29,-0.2443,-0.0799,0.1645,0.094,26.319,-394.743734,-394.73643,-394.735486,-394.775507,8
20631,CC1=CC(=N)NN=C1,2.2297,73.52,-0.2085,-0.0474,0.1611,0.121006,26.701,-358.863306,-358.856231,-358.855286,-358.894547,8
20632,CC1=CC(=N)NN=N1,0.1064,69.76,-0.2327,-0.0665,0.1662,0.108498,25.929,-374.890167,-374.883202,-374.882257,-374.921353,8
20633,CC1=CC(=N)ON=C1,3.8225,69.65,-0.2368,-0.0695,0.1673,0.107325,26.044,-378.711668,-378.704625,-378.70368,-378.743005,8
20634,CC1=CC(=N)ON=N1,2.8592,66.38,-0.2569,-0.0927,0.1642,0.094338,25.928,-394.745667,-394.738527,-394.737583,-394.777141,8
20635,Cc1cc(n[nH]1)C#C,3.3017,74.07,-0.2271,-0.0025,0.2246,0.107638,27.507,-341.58293,-341.575382,-341.574438,-341.614989,8
20636,Cc1cc(n[nH]1)C#N,6.9872,67.7,-0.2618,-0.0266,0.2352,0.097531,25.234,-357.688554,-357.681421,-357.680477,-357.720387,8
20637,Cc1cc(no1)C#C,3.2044,69.94,-0.2547,-0.0325,0.2223,0.094477,26.439,-361.433783,-361.426471,-361.425527,-361.46548,8
20638,Cc1cc(no1)C#N,5.6316,63.89,-0.2828,-0.0585,0.2243,0.084132,24.355,-377.535811,-377.528859,-377.527915,-377.56734,8
20639,Cc1cc(=O)cn[nH]1,5.7958,68.04,-0.2232,-0.0362,0.187,0.108914,25.783,-378.757423,-378.750439,-378.749495,-378.788759,8
20640,Cc1cc(=O)cno1,3.3545,64.33,-0.2476,-0.0648,0.1828,0.095178,25.026,-398.602203,-398.595341,-398.594397,-398.633422,8
20641,CC1=CC(=O)N=NO1,3.5553,57.7,-0.2545,-0.0522,0.2023,0.076604,30.84,-414.730841,-414.720129,-414.719185,-414.773482,8
20642,Cc1cc(=O)[nH]nc1,3.6041,67.37,-0.2369,-0.0572,0.1797,0.109107,25.406,-378.770489,-378.763636,-378.762692,-378.801639,8
20643,CC1=CC(=O)NN=N1,1.7913,63.67,-0.2565,-0.0762,0.1802,0.096512,24.697,-394.796104,-394.789342,-394.788397,-394.827208,8
20644,Cc1cc(=O)onc1,5.7332,63.5,-0.2672,-0.0817,0.1855,0.095211,25.016,-398.612804,-398.605941,-398.604997,-398.644013,8
20645,CC1=CC(=O)ON=N1,4.7289,60.09,-0.2764,-0.1039,0.1725,0.082269,24.801,-414.645094,-414.638176,-414.637232,-414.676385,8
20646,Cc1cc(n[nH]1)C=O,5.9522,67.61,-0.2445,-0.0442,0.2004,0.107999,26.001,-378.759471,-378.752027,-378.751083,-378.791851,8
20647,Cc1cc(no1)C=O,5.4638,63.12,-0.2657,-0.0713,0.1944,0.094545,25.225,-398.606927,-398.599614,-398.59867,-398.639041,8
20648,Cc1cc(n[nH]1)CO,1.6867,68.15,-0.229,0.0266,0.2555,0.131291,28.991,-379.943052,-379.934797,-379.933853,-379.97661,8
20649,Cc1cc(no1)CO,2.5735,64.44,-0.2479,-0.0036,0.2444,0.118208,27.914,-399.796887,-399.788898,-399.787953,-399.829927,8
20650,Cc1ccnn1C=O,4.8535,67.01,-0.257,-0.0479,0.2091,0.108254,25.372,-378.762564,-378.755548,-378.754604,-378.793867,8
20651,CC1=CC=NNC1=N,1.3586,72.91,-0.2092,-0.0474,0.1618,0.121371,26.425,-358.865519,-358.858604,-358.85766,-358.896454,8
20652,Cc1ccn[nH]c1=O,2.7744,67.29,-0.2354,-0.0568,0.1787,0.109376,25.218,-378.772692,-378.765925,-378.76498,-378.803632,8
20653,CC1=CC=NOC1=N,3.1437,68.93,-0.2381,-0.0698,0.1683,0.107634,25.823,-378.713559,-378.706634,-378.70569,-378.744686,8
20654,Cc1ccnoc1=O,4.9975,63.4,-0.266,-0.0817,0.1843,0.095415,24.862,-398.61434,-398.607544,-398.606599,-398.645405,8
20655,Cc1cnn(c1)C=O,4.7429,68.2,-0.2569,-0.0458,0.2112,0.107923,25.525,-378.762181,-378.754961,-378.754016,-378.794023,8
20656,Cc1cn(nn1)C=O,5.3285,63.68,-0.2706,-0.0683,0.2023,0.095308,24.906,-394.795798,-394.788579,-394.787635,-394.827837,8
20657,Cc1cnc(nn1)N,2.1519,68.57,-0.2229,-0.0566,0.1662,0.108384,26.607,-374.932694,-374.925435,-374.924491,-374.964392,8
20658,Cc1cnc(nn1)O,3.799,63.17,-0.2359,-0.071,0.165,0.096349,24.711,-394.807723,-394.80089,-394.799946,-394.839267,8
20659,Cc1cnncc1C,4.8766,72.99,-0.2245,-0.0403,0.1843,0.131365,27.331,-342.818008,-342.810594,-342.809649,-342.849554,8
20660,Cc1cnnn1C=O,5.8574,62.53,-0.2731,-0.0699,0.2031,0.095689,24.718,-394.79426,-394.787226,-394.786282,-394.82573,8
20661,CC1=CN=NNC1=N,0.9975,68.86,-0.2337,-0.0664,0.1673,0.10894,25.644,-374.890327,-374.883486,-374.882542,-374.921267,8
20662,Cc1cnn[nH]c1=O,1.4456,63.34,-0.2584,-0.0761,0.1823,0.096876,24.491,-394.795936,-394.789226,-394.788282,-394.826895,8
20663,CC1=CN=NOC1=N,2.6271,65.42,-0.2602,-0.0928,0.1675,0.094693,25.727,-394.745897,-394.738844,-394.737899,-394.77721,8
20664,Cc1cnnoc1=O,4.2898,59.82,-0.2787,-0.1043,0.1744,0.082493,24.721,-414.644976,-414.638072,-414.637128,-414.676184,8
20665,Cc1c[nH]nc1C#C,2.7634,72.31,-0.2278,-0.0037,0.2241,0.10763,27.55,-341.581028,-341.573467,-341.572523,-341.613212,8
20666,Cc1c[nH]nc1C#N,6.2987,66.27,-0.2629,-0.0278,0.2351,0.097532,25.242,-357.686524,-357.679372,-357.678427,-357.718595,8
20667,Cc1c[nH]nc1C=O,5.4834,66.39,-0.2441,-0.0462,0.1979,0.108178,25.991,-378.755809,-378.748469,-378.747525,-378.787764,8
20668,Cc1c[nH]nc1CO,2.8671,66.78,-0.2335,0.022,0.2554,0.131909,28.771,-379.943144,-379.935168,-379.934224,-379.975743,8
20669,Cc1c[nH]ncc1=O,5.0417,67.65,-0.2263,-0.0369,0.1894,0.109213,25.621,-378.75687,-378.749987,-378.749043,-378.7879,8
20670,CC1=CNN=NC1=N,4.8602,69.63,-0.2206,-0.0508,0.1699,0.108768,26.031,-374.884952,-374.87797,-374.877026,-374.916152,8
20671,Cc1conc1C#C,3.3284,67.81,-0.2604,-0.0348,0.2255,0.094622,26.379,-361.429049,-361.42175,-361.420806,-361.460809,8
20672,Cc1conc1C#N,4.9915,62.08,-0.285,-0.0611,0.224,0.084294,24.291,-377.530793,-377.523853,-377.522909,-377.562395,8
20673,Cc1conc1C=O,5.2918,61.61,-0.2666,-0.0743,0.1923,0.094828,25.131,-398.60046,-398.593231,-398.592287,-398.632401,8
20674,Cc1conc1CO,2.0634,62.75,-0.255,-0.01,0.245,0.118885,27.626,-399.79395,-399.786194,-399.78525,-399.826409,8
20675,CC1=CON=CC1=N,0.7582,68.79,-0.2363,-0.0544,0.1819,0.108058,25.634,-378.703299,-378.696455,-378.69551,-378.734282,8
20676,Cc1concc1=O,2.564,63.18,-0.2516,-0.0673,0.1843,0.095568,24.849,-398.598598,-398.591798,-398.590854,-398.629665,8
20677,CC1=CON=NC1=N,2.0987,66.16,-0.2459,-0.0803,0.1656,0.094533,25.978,-394.739311,-394.732217,-394.731273,-394.770674,8
20678,CC1=CON=NC1=O,3.7579,57.93,-0.2506,-0.0521,0.1985,0.076914,30.588,-414.720727,-414.709837,-414.708893,-414.763346,8
20679,CC1=NC(=N)C=NN1,4.6474,69.27,-0.2272,-0.0435,0.1837,0.109051,25.904,-374.91477,-374.907616,-374.906672,-374.946655,8
20680,CC1=NC(=N)C=NO1,1.7819,65.33,-0.2611,-0.0653,0.1958,0.095661,24.941,-394.764894,-394.757946,-394.757001,-394.796519,8
20681,CC1=NC(=N)N=NN1,5.3347,65.26,-0.2472,-0.0668,0.1803,0.096543,25.102,-390.94123,-390.93431,-390.933366,-390.972632,8
20682,CC1=NC(=N)N=NO1,1.2133,58.41,-0.2639,-0.0386,0.2253,0.076899,31.43,-410.910517,-410.899729,-410.898785,-410.951042,8
20683,CC1=NC(=N)NN=C1,3.4857,69.3,-0.2257,-0.0692,0.1565,0.108736,25.9,-374.911111,-374.904063,-374.903119,-374.942655,8
20684,CC1=NC(=N)NN=N1,1.9638,65.11,-0.2517,-0.0875,0.1642,0.096388,25.067,-390.94078,-390.933844,-390.9329,-390.972267,8
20685,CC1=NC(=N)ON=C1,4.0967,65.29,-0.2561,-0.092,0.164,0.095035,25.233,-394.759296,-394.752254,-394.75131,-394.791347,8
20686,CC1=NC(=N)ON=N1,2.43,61.66,-0.271,-0.1127,0.1582,0.082142,25.081,-410.794838,-410.787728,-410.786784,-410.826934,8
20687,Cc1[nH]nc(n1)C#C,3.3676,69.21,-0.2403,-0.0142,0.2261,0.095941,26.313,-357.644968,-357.637533,-357.636589,-357.67779,8
20688,Cc1nc(no1)C#C,1.7962,65.03,-0.2684,-0.0448,0.2236,0.082868,25.286,-377.497458,-377.490281,-377.489337,-377.529265,8
20689,Cc1nc(no1)C#N,5.226,59.12,-0.309,-0.0724,0.2366,0.072426,23.273,-393.596886,-393.590061,-393.589117,-393.628518,8
20690,Cc1nc(=O)cno1,3.0992,59.25,-0.2611,-0.0779,0.1831,0.083207,24.119,-414.662766,-414.655897,-414.654953,-414.694437,8
20691,CC1=NC(=O)N=NO1,2.5389,53.11,-0.2821,-0.0417,0.2404,0.066227,29.238,-430.821166,-430.810736,-430.809792,-430.862812,8
20692,Cc1cn[nH]c(=O)n1,4.2598,63.25,-0.2561,-0.0793,0.1768,0.096935,24.577,-394.820621,-394.813814,-394.81287,-394.851966,8
20693,Cc1nc(=O)[nH]nn1,2.0688,59.16,-0.2601,-0.0983,0.1618,0.084456,23.833,-410.848806,-410.842078,-410.841134,-410.880128,8
20694,Cc1cnoc(=O)n1,5.7594,59.27,-0.2743,-0.1042,0.1701,0.082949,24.219,-414.661762,-414.654902,-414.653958,-414.693429,8
20695,Cc1nc(=O)onn1,4.2089,55.58,-0.2832,-0.1253,0.1579,0.070059,23.98,-430.695818,-430.688867,-430.687923,-430.727943,8
20696,Cc1nc(no1)C=O,4.4832,58.11,-0.275,-0.0828,0.1922,0.082992,24.13,-414.672357,-414.665181,-414.664237,-414.704543,8
20697,Cc1[nH]nc(n1)CO,4.5843,62.99,-0.2518,0.0069,0.2588,0.120116,27.493,-396.01197,-396.003997,-396.003053,-396.045952,8
20698,Cc1nc(no1)CO,2.9806,59.45,-0.2779,-0.0252,0.2527,0.107021,26.571,-415.866179,-415.858466,-415.857522,-415.899078,8
20699,Cc1ncc(nn1)N,3.2001,68.7,-0.2245,-0.0588,0.1657,0.108238,26.607,-374.926998,-374.919805,-374.91886,-374.958415,8
20700,Cc1ncc(nn1)O,1.1486,63.46,-0.2386,-0.0699,0.1687,0.096249,24.826,-394.807198,-394.800424,-394.79948,-394.838331,8
20701,Cc1ncnn1C=O,3.5586,61.9,-0.2816,-0.0629,0.2187,0.096576,24.324,-394.824781,-394.817823,-394.816879,-394.856244,8
20702,CC1=NC=NNC1=N,1.3394,68.66,-0.2255,-0.0644,0.1611,0.109275,25.653,-374.915104,-374.908248,-374.907304,-374.946119,8
20703,Cc1c(=O)[nH]ncn1,0.9658,63.21,-0.2477,-0.0756,0.172,0.097287,24.454,-394.820159,-394.813471,-394.812527,-394.85112,8
20704,CC1=NC=NOC1=N,1.1967,64.39,-0.2594,-0.0883,0.171,0.095589,25.004,-394.762698,-394.755827,-394.754883,-394.793987,8
20705,Cc1c(=O)oncn1,3.0022,59.11,-0.2666,-0.1023,0.1643,0.08337,24.062,-414.661019,-414.654299,-414.653355,-414.692148,8
20706,Cc1ccn(n1)C=O,4.3022,68.36,-0.2657,-0.0443,0.2215,0.107864,25.568,-378.765796,-378.758667,-378.757723,-378.797414,8
20707,Cc1ncn(n1)C=O,2.517,63.28,-0.2809,-0.0604,0.2205,0.096346,24.42,-394.826265,-394.819268,-394.818324,-394.857854,8
20708,Cc1cnn(n1)C=O,3.9865,64.48,-0.2802,-0.0632,0.2169,0.096256,24.409,-394.807036,-394.80002,-394.799076,-394.83869,8
20709,Cc1nnn(n1)C=O,3.6563,59.7,-0.2956,-0.0863,0.2093,0.083702,23.741,-410.842866,-410.835841,-410.834897,-410.874758,8
20710,Cc1cc2n(n1)CC2,2.5828,73.18,-0.2258,0.0385,0.2643,0.132473,25.891,-342.778226,-342.771079,-342.770135,-342.810281,8
20711,Cc1nc2n(n1)CC2,3.0687,68.39,-0.2426,0.0267,0.2693,0.120931,24.801,-358.839367,-358.832389,-358.831445,-358.871333,8
20712,Cc1ccc(nn1)C,3.7167,74.79,-0.2222,-0.0407,0.1815,0.130589,27.766,-342.821975,-342.814246,-342.813302,-342.854455,8
20713,Cc1cc([nH]n1)C#C,1.3277,75.34,-0.2303,-0.0177,0.2126,0.107622,27.563,-341.585341,-341.577807,-341.576863,-341.617231,8
20714,Cc1cc([nH]n1)C#N,2.6253,68.85,-0.2643,-0.0428,0.2215,0.097401,25.356,-357.688331,-357.681182,-357.680238,-357.720076,8
20715,CC1=NNC(=N)C=C1,2.3516,74.12,-0.2069,-0.0496,0.1573,0.120911,26.783,-358.86427,-358.857221,-358.856277,-358.895413,8
20716,CC1=NNC(=N)C=N1,1.1007,70.15,-0.2202,-0.0726,0.1476,0.109083,25.818,-374.913693,-374.906756,-374.905812,-374.944872,8
20717,CC1=NNC(=N)N=C1,3.2641,69.94,-0.2198,-0.0747,0.1451,0.10917,25.708,-374.915497,-374.908505,-374.907561,-374.946975,8
20718,Cc1nc([nH]n1)C#C,2.2187,70.37,-0.2473,-0.0331,0.2142,0.096168,26.225,-357.646326,-357.639062,-357.638118,-357.677916,8
20719,Cc1ccc(=O)[nH]n1,3.5765,67.89,-0.234,-0.06,0.174,0.10904,25.471,-378.771056,-378.764241,-378.763296,-378.80206,8
20720,Cc1ncc(=O)[nH]n1,2.2302,63.91,-0.2477,-0.0814,0.1663,0.097023,24.641,-394.816664,-394.809951,-394.809007,-394.847636,8
20721,Cc1cnc(=O)[nH]n1,4.6156,63.71,-0.2532,-0.0839,0.1694,0.097018,24.547,-394.817603,-394.810839,-394.809895,-394.848827,8
20722,Cc1c([nH]nc1C)C,2.3369,75.18,-0.2193,0.0341,0.2534,0.153532,31.574,-344.030575,-344.021517,-344.020573,-344.06521,8
20723,Cc1c(c(n[nH]1)C)N,1.8422,71.78,-0.1984,0.0344,0.2328,0.142826,31.279,-360.073355,-360.064518,-360.063574,-360.106747,8
20724,Cc1c(c(n[nH]1)C)O,0.9481,68.24,-0.2006,0.0309,0.2315,0.129999,30.585,-379.951397,-379.942568,-379.941624,-379.985197,8
20725,Cc1cc([nH]n1)C=O,2.2398,68.65,-0.2577,-0.0636,0.1941,0.108232,25.895,-378.766284,-378.758945,-378.758,-378.798324,8
20726,Cc1cc([nH]n1)CO,1.8578,67.86,-0.2344,0.0196,0.254,0.131766,28.662,-379.945913,-379.937902,-379.936958,-379.978813,8
20727,Cc1nc([nH]n1)CO,3.2623,63.22,-0.2438,0.0234,0.2672,0.119752,27.768,-396.011894,-396.003765,-396.00282,-396.046543,8
20728,Cc1c(n[nH]c1N)C,2.9725,71.56,-0.2001,0.0431,0.2432,0.142791,31.357,-360.075643,-360.066885,-360.065941,-360.108707,8
20729,Cc1c(c([nH]n1)N)N,2.108,67.82,-0.1955,0.0459,0.2413,0.132374,30.748,-376.120024,-376.111619,-376.110675,-376.152442,8
20730,Cc1c(c([nH]n1)N)O,1.8986,64.33,-0.1965,0.0394,0.2359,0.119276,30.215,-395.995501,-395.986981,-395.986037,-396.028366,8
20731,Cc1c(n[nH]c1O)C,2.6205,67.11,-0.2078,0.0464,0.2542,0.130016,30.468,-379.954138,-379.945446,-379.944502,-379.988206,8
20732,Cc1c(c([nH]n1)O)N,2.1063,63.31,-0.207,0.0469,0.2539,0.120276,29.296,-395.999682,-395.991728,-395.990784,-396.031664,8
20733,Cc1c(c([nH]n1)O)O,2.1757,59.85,-0.205,0.0416,0.2466,0.107026,29.059,-415.873046,-415.864994,-415.86405,-415.905176,8
20734,Cc1c(c[nH]n1)C#C,1.8071,72.36,-0.2229,0.0029,0.2258,0.107624,27.685,-341.585986,-341.578461,-341.577517,-341.617845,8
20735,Cc1c(c[nH]n1)C#N,4.3922,66.35,-0.2608,-0.0204,0.2404,0.097631,25.269,-357.692558,-357.685477,-357.684533,-357.724218,8
20736,Cc1c(c[nH]n1)C=O,2.4784,66.23,-0.2463,-0.0421,0.2042,0.108411,25.92,-378.76463,-378.757361,-378.756417,-378.796402,8
20737,Cc1c(c[nH]n1)CO,1.8482,66.78,-0.2258,0.0348,0.2606,0.131289,29.013,-379.941396,-379.933202,-379.932258,-379.974793,8
20738,Cc1c(=O)cc[nH]n1,4.8095,67.66,-0.2242,-0.0323,0.1919,0.109028,25.765,-378.759488,-378.752628,-378.751684,-378.790451,8
20739,CC1=NNC=NC1=N,3.8884,68.52,-0.2267,-0.0367,0.19,0.109655,25.631,-374.920248,-374.913384,-374.912439,-374.951329,8
20740,Cc1c(n[nH]n1)C#C,0.6421,68.17,-0.2423,-0.0221,0.2202,0.096118,26.28,-357.625358,-357.618009,-357.617064,-357.657441,8
20741,Cc1c(n[nH]n1)C#N,4.0314,62.3,-0.281,-0.0471,0.2339,0.085889,24.06,-373.728697,-373.721739,-373.720795,-373.76065,8
20742,Cc1c(n[nH]n1)C=O,3.3187,62.14,-0.2577,-0.0615,0.1962,0.096613,24.779,-394.799416,-394.792255,-394.791311,-394.831327,8
20743,Cc1c(n[nH]n1)CO,0.9691,62.69,-0.2534,-0.0023,0.2511,0.120316,27.568,-395.987684,-395.979862,-395.978918,-396.020351,8
20744,CC1=NNN=CC1=N,1.8048,69.97,-0.2208,-0.0408,0.18,0.109257,25.802,-374.891074,-374.884171,-374.883227,-374.922115,8
20745,CC1=NNN=NC1=N,2.6413,65.68,-0.243,-0.0646,0.1784,0.096649,25.11,-390.917213,-390.910321,-390.909377,-390.94868,8
20746,Cc1cc(on1)C#C,2.9023,71.82,-0.248,-0.0425,0.2054,0.094551,26.399,-361.434433,-361.427178,-361.426233,-361.465946,8
20747,Cc1cc(on1)C#N,4.5043,65.18,-0.2855,-0.0694,0.2161,0.084169,24.343,-377.534186,-377.527286,-377.526342,-377.565532,8
20748,CC1=NOC(=N)C=C1,3.665,69.87,-0.237,-0.0712,0.1658,0.107328,26.116,-378.713105,-378.706108,-378.705164,-378.744331,8
20749,CC1=NOC(=N)C=N1,1.5343,65.54,-0.2576,-0.0918,0.1657,0.095396,25.211,-394.760565,-394.75366,-394.752716,-394.791865,8
20750,CC1=NOC(=N)N=C1,4.2467,65.55,-0.2551,-0.0957,0.1594,0.095189,25.201,-394.756807,-394.749806,-394.748862,-394.78907,8
20751,Cc1nc(on1)C#C,1.3657,66.56,-0.2729,-0.0594,0.2135,0.083045,25.182,-377.496736,-377.489689,-377.488745,-377.528073,8
20752,Cc1nc(on1)C#N,3.3847,60.35,-0.3106,-0.0885,0.2222,0.072479,23.275,-393.592991,-393.586273,-393.585328,-393.624161,8
20753,Cc1ccc(=O)on1,5.4891,63.74,-0.2665,-0.0844,0.1821,0.095186,25.096,-398.613502,-398.606682,-398.605738,-398.644577,8
20754,Cc1ncc(=O)on1,3.4462,59.63,-0.267,-0.1078,0.1592,0.083204,24.232,-414.657993,-414.651265,-414.650321,-414.68911,8
20755,Cc1cnc(=O)on1,5.7492,59.47,-0.2754,-0.1088,0.1666,0.083092,24.199,-414.658582,-414.651773,-414.650828,-414.690236,8
20756,Cc1c(noc1C)C,3.2531,71.45,-0.2373,0.005,0.2422,0.140662,30.396,-363.886015,-363.877314,-363.87637,-363.919557,8
20757,Cc1c(c(on1)C)N,3.8229,68.55,-0.2076,0.0075,0.2151,0.129882,30.137,-379.928286,-379.919805,-379.918861,-379.961163,8
20758,Cc1cc(on1)C=O,4.8711,64.65,-0.2725,-0.0814,0.1911,0.094792,25.096,-398.609231,-398.602049,-398.601104,-398.641003,8
20759,Cc1nc(on1)C=O,3.0967,59.39,-0.2888,-0.0987,0.1901,0.083192,24.047,-414.671612,-414.664582,-414.663637,-414.703282,8
20760,Cc1nc(on1)CN,2.2258,63.1,-0.2488,-0.0149,0.234,0.119545,27.504,-395.986154,-395.978268,-395.977324,-396.019,8
20761,Cc1cc(on1)CO,2.1938,64.06,-0.2531,-0.0069,0.2462,0.118444,27.799,-399.797585,-399.789736,-399.788791,-399.830295,8
20762,Cc1nc(on1)CO,1.1911,59.46,-0.2788,-0.0243,0.2546,0.106702,26.775,-415.865949,-415.858164,-415.85722,-415.898756,8
20763,Cc1c(noc1N)C,3.7212,68.21,-0.2063,0.0223,0.2286,0.12985,30.261,-379.934944,-379.926458,-379.925514,-379.968076,8
20764,Cc1c(c(on1)N)N,3.5173,64.62,-0.2049,0.0224,0.2273,0.119379,29.711,-395.978435,-395.970348,-395.969404,-396.01052,8
20765,Cc1c(con1)C#C,2.3818,67.99,-0.2446,-0.0254,0.2192,0.094569,26.541,-361.435317,-361.42804,-361.427096,-361.46691,8
20766,Cc1c(con1)C#N,1.3157,62.26,-0.284,-0.0498,0.2341,0.084386,24.313,-377.539077,-377.532196,-377.531252,-377.57048,8
20767,Cc1c(con1)C=O,1.6431,61.81,-0.2647,-0.0643,0.2004,0.095037,25.078,-398.611594,-398.604446,-398.603502,-398.643302,8
20768,Cc1c(con1)CO,4.218,62.86,-0.248,0.0011,0.2491,0.118323,27.859,-399.792645,-399.78472,-399.783775,-399.825494,8
20769,CC1=NOC=CC1=N,2.3238,68.65,-0.2387,-0.0471,0.1915,0.107893,25.791,-378.707023,-378.700189,-378.699244,-378.73798,8
20770,Cc1c(=O)ccon1,1.8305,63.14,-0.2491,-0.0628,0.1863,0.095423,24.987,-398.602158,-398.59539,-398.594445,-398.633138,8
20771,CC1=NOC=NC1=N,0.7571,63.84,-0.2643,-0.0586,0.2057,0.096259,24.74,-394.769008,-394.762272,-394.761328,-394.800081,8
20772,Cc1c(=O)ncon1,2.135,58.36,-0.2635,-0.0757,0.1878,0.083661,23.963,-414.66112,-414.654442,-414.653498,-414.692265,8
20773,Cc1c(non1)C#C,3.8855,64.1,-0.2756,-0.0597,0.2159,0.082493,25.477,-377.456628,-377.449496,-377.448552,-377.488238,8
20774,Cc1c(non1)C#N,2.9457,58.53,-0.3207,-0.0869,0.2338,0.072021,23.486,-393.555885,-393.549089,-393.548145,-393.587344,8
20775,Cc1c(non1)C=O,4.2712,57.83,-0.2818,-0.0939,0.1879,0.082582,24.323,-414.627187,-414.620071,-414.619126,-414.659095,8
20776,Cc1c(non1)CO,2.6353,59.04,-0.291,-0.0405,0.2505,0.106698,26.782,-415.821851,-415.814233,-415.813289,-415.854227,8
20777,CC1=NON=CC1=N,2.1533,65.49,-0.2637,-0.076,0.1877,0.095193,25.215,-394.717141,-394.710341,-394.709397,-394.748157,8
20778,Cc1c(=O)cnon1,0.9304,60.05,-0.2616,-0.094,0.1676,0.082679,24.437,-414.608486,-414.601741,-414.600797,-414.639547,8
20779,CC1=NON=NC1=N,1.8287,61.9,-0.2699,-0.0939,0.176,0.082233,25.054,-410.75073,-410.743802,-410.742858,-410.782242,8
20780,Cc1c(=O)nnon1,2.4591,56.6,-0.266,-0.1125,0.1536,0.069424,24.516,-430.639417,-430.632469,-430.631524,-430.671093,8
20781,CC1CC2=CC=NN12,2.9532,71.38,-0.2326,0.0347,0.2672,0.133022,25.413,-342.777039,-342.770312,-342.769368,-342.808131,8
20782,CC1CC2=CN=NN12,5.29,67.34,-0.2493,0.0116,0.2609,0.120926,24.518,-358.8114,-358.804833,-358.803889,-358.842239,8
20783,CC1CC2=NC=NN12,3.8606,66.52,-0.2526,0.0211,0.2737,0.121481,24.299,-358.835713,-358.829131,-358.828187,-358.866779,8
20784,CC1CN2N=CC=C12,3.1029,71.41,-0.2336,0.0329,0.2665,0.1332,25.321,-342.773603,-342.766863,-342.765919,-342.804686,8
20785,CC1CN2N=CN=C12,3.7319,66.57,-0.2534,0.0201,0.2735,0.121671,24.207,-358.832304,-358.825685,-358.824741,-358.863407,8
20786,CC1CN2N=NC=C12,5.3682,67.4,-0.2505,0.0097,0.2602,0.121095,24.441,-358.807952,-358.801375,-358.800431,-358.838798,8
20787,CCc1c(cn[nH]1)C,2.6511,74.18,-0.2217,0.0286,0.2503,0.155059,30.104,-344.021319,-344.01288,-344.011936,-344.055037,8
20788,CCc1c(cno1)C,3.3016,70.97,-0.241,-0.0025,0.2386,0.141947,29.051,-363.875559,-363.867333,-363.866388,-363.909097,8
20789,CCc1c(nn[nH]1)C,4.6457,70.49,-0.2375,0.0059,0.2434,0.142841,29.14,-360.060772,-360.052448,-360.051504,-360.094791,8
20790,CCc1c(nno1)C,4.1537,67.56,-0.255,-0.0294,0.2257,0.129428,28.555,-379.920294,-379.912121,-379.911177,-379.953765,8
20791,CCc1cn[nH]c1C,2.62,74.17,-0.2225,0.0283,0.2508,0.155018,30.106,-344.021458,-344.013026,-344.012082,-344.055162,8
20792,CCc1c([nH]nn1)C,4.491,70.72,-0.2386,0.0054,0.2439,0.142921,29.122,-360.061122,-360.052865,-360.05192,-360.094791,8
20793,CCc1cnoc1C,3.3749,70.72,-0.2415,-0.0032,0.2383,0.141862,29.063,-363.875403,-363.867189,-363.866245,-363.908946,8
20794,CCc1c(onn1)C,4.0794,67.47,-0.2555,-0.03,0.2255,0.129455,28.533,-379.920389,-379.912281,-379.911336,-379.953622,8
20795,CCc1c(cn[nH]1)N,2.3345,70.89,-0.1969,0.0285,0.2255,0.144075,29.963,-360.064178,-360.055799,-360.054855,-360.097738,8
20796,CCc1c(cno1)N,3.8653,67.98,-0.2092,-0.0008,0.2084,0.130989,28.896,-379.917568,-379.90949,-379.908546,-379.950806,8
20797,CCc1c(nn[nH]1)N,4.2201,67.39,-0.2089,0.0064,0.2152,0.132262,28.784,-376.107392,-376.099362,-376.098417,-376.140466,8
20798,CCc1c(nno1)N,4.0091,64.38,-0.2265,-0.0298,0.1967,0.118612,28.18,-395.964963,-395.956906,-395.955961,-395.998228,8
20799,CCc1cn[nH]c1N,3.2065,70.48,-0.202,0.0356,0.2376,0.143963,30.013,-360.066261,-360.05791,-360.056966,-360.099961,8
20800,CCc1c([nH]nn1)N,4.8899,67.4,-0.2172,0.0132,0.2304,0.131982,28.967,-376.105061,-376.096996,-376.096051,-376.138152,8
20801,CCc1cnoc1N,3.8481,67.43,-0.2101,0.0143,0.2244,0.131061,28.981,-379.924404,-379.916424,-379.91548,-379.957309,8
20802,CCc1c(onn1)N,4.9052,64.73,-0.2226,-0.0141,0.2085,0.118187,28.891,-395.970131,-395.962097,-395.961153,-396.003282,8
20803,CCc1c(cn[nH]1)O,1.3152,67.2,-0.2046,0.0263,0.2309,0.131525,29.08,-379.941971,-379.933825,-379.93288,-379.975849,8
20804,CCc1c(nn[nH]1)O,3.3468,63.65,-0.2213,0.0002,0.2215,0.119993,27.589,-395.987406,-395.979742,-395.978798,-396.020129,8
20805,CCc1c(nno1)O,2.9056,60.84,-0.2385,-0.0368,0.2017,0.106397,26.974,-415.842913,-415.835311,-415.834367,-415.875509,8
20806,CCc1cn[nH]c1O,2.7935,66.47,-0.211,0.0405,0.2515,0.131515,28.999,-379.944698,-379.936662,-379.935717,-379.977825,8
20807,CCc1cc(n[nH]1)C,2.3722,75.27,-0.2273,0.031,0.2583,0.15486,30.279,-344.025059,-344.01661,-344.015665,-344.058738,8
20808,CCc1cc(no1)C,2.936,71.77,-0.2468,0.0008,0.2476,0.141889,29.157,-363.880074,-363.871913,-363.870969,-363.913195,8
20809,CCc1cc(n[nH]1)N,2.1794,71.66,-0.1961,0.0354,0.2315,0.144185,30.111,-360.073372,-360.065187,-360.064243,-360.106384,8
20810,CCc1cc(no1)N,3.12,68.23,-0.2256,0.0086,0.2342,0.131335,28.822,-379.929273,-379.921423,-379.920479,-379.961853,8
20811,CCc1cc(n[nH]1)O,2.4802,67.29,-0.2149,0.0289,0.2438,0.131865,28.835,-379.953786,-379.94592,-379.944976,-379.986632,8
20812,CCc1cc(no1)O,1.9095,64.0,-0.2463,0.0005,0.2467,0.119076,27.399,-399.808065,-399.800551,-399.799607,-399.840438,8
20813,CCc1ccnn1C,2.5994,74.45,-0.2275,0.0274,0.2549,0.155117,29.453,-344.015658,-344.007399,-344.006455,-344.049083,8
20814,CCc1cnn(c1)C,2.2259,75.59,-0.2259,0.0265,0.2524,0.154906,29.56,-344.014324,-344.005902,-344.004958,-344.048515,8
20815,CCc1cn(nn1)C,4.1448,71.75,-0.2437,0.0056,0.2493,0.142938,28.634,-360.054756,-360.046569,-360.045625,-360.088288,8
20816,CCc1cncnn1,2.7102,68.73,-0.2351,-0.071,0.1641,0.12031,25.43,-358.859587,-358.852472,-358.851528,-358.89192,8
20817,CCc1cnncn1,3.3109,68.68,-0.2356,-0.0697,0.1659,0.120416,25.373,-358.860811,-358.853714,-358.85277,-358.893076,8
20818,CCc1cnnn1C,4.9009,70.33,-0.2447,0.0065,0.2511,0.143118,28.511,-360.05345,-360.045366,-360.044422,-360.086513,8
20819,CCc1cnnnn1,5.096,65.0,-0.254,-0.0886,0.1654,0.106697,25.345,-374.854433,-374.847197,-374.846253,-374.886858,8
20820,CCc1c[nH]nc1C,1.9387,73.89,-0.2273,0.0316,0.2589,0.154852,30.289,-344.022064,-344.013682,-344.012737,-344.055458,8
20821,CCc1c[nH]nc1N,1.7545,70.59,-0.1983,0.0365,0.2348,0.14419,30.105,-360.070495,-360.062351,-360.061407,-360.103066,8
20822,CCc1c[nH]nc1O,1.8825,66.61,-0.2146,0.031,0.2456,0.13194,28.859,-379.951401,-379.943568,-379.942624,-379.983821,8
20823,CCc1conc1C,3.2243,69.83,-0.2495,-0.0008,0.2487,0.141919,29.121,-363.873976,-363.865853,-363.864909,-363.906962,8
20824,CCc1conc1N,3.4626,66.57,-0.2301,0.0075,0.2377,0.1314,28.767,-379.923385,-379.91557,-379.914625,-379.955696,8
20825,CCc1conc1O,2.0398,62.74,-0.2538,0.0002,0.254,0.119242,27.331,-399.802791,-399.795319,-399.794375,-399.834942,8
20826,CCc1[nH]nc(n1)C,2.5516,70.59,-0.2446,0.0209,0.2655,0.143534,28.974,-360.092271,-360.084073,-360.083129,-360.125799,8
20827,CCc1nc(no1)C,1.6247,66.99,-0.2747,-0.0132,0.2615,0.130414,28.008,-379.948007,-379.939994,-379.93905,-379.981389,8
20828,CCc1[nH]nc(n1)N,2.1197,67.17,-0.2075,0.0255,0.233,0.132988,28.748,-376.143461,-376.135589,-376.134645,-376.176237,8
20829,CCc1nc(no1)N,1.9403,63.51,-0.2351,-0.0047,0.2303,0.119923,27.719,-395.999918,-395.992219,-395.991275,-396.032761,8
20830,CCc1[nH]nc(n1)O,3.4534,62.78,-0.2298,0.016,0.2458,0.12074,27.305,-396.021057,-396.013514,-396.012569,-396.05362,8
20831,CCc1nc(no1)O,3.3799,59.28,-0.2608,-0.0166,0.2442,0.107586,26.26,-415.874988,-415.867585,-415.866641,-415.907852,8
20832,CCc1nccnn1,2.247,69.02,-0.2336,-0.0703,0.1633,0.120226,25.458,-358.861156,-358.854052,-358.853108,-358.893431,8
20833,CCc1ncnn1C,3.342,69.73,-0.249,0.0138,0.2628,0.143804,28.238,-360.080902,-360.072771,-360.071827,-360.114476,8
20834,CCc1ncnnn1,3.1366,64.55,-0.252,-0.0899,0.1621,0.107629,24.914,-374.886784,-374.879608,-374.878664,-374.919741,8
20835,CCc1ccn(n1)C,2.0006,75.67,-0.2292,0.0284,0.2576,0.154788,29.648,-344.017359,-344.008917,-344.007973,-344.051885,8
20836,CCc1ncn(n1)C,2.7245,71.11,-0.2484,0.0152,0.2636,0.143659,28.35,-360.082329,-360.074203,-360.073259,-360.115739,8
20837,CCc1cnn(n1)C,0.3687,71.61,-0.2456,0.0027,0.2483,0.143472,28.356,-360.06151,-360.053299,-360.052355,-360.095528,8
20838,CCc1nnn(n1)C,2.4253,67.52,-0.2745,-0.0172,0.2573,0.131434,27.439,-376.103989,-376.095967,-376.095022,-376.137794,8
20839,CCc1[nH]c(=O)[nH]n1,3.4017,63.15,-0.2196,0.0209,0.2405,0.120493,27.597,-396.03629,-396.028644,-396.0277,-396.06867,8
20840,CCc1n[nH]c(=O)o1,3.0087,59.65,-0.2439,0.0034,0.2473,0.107881,26.303,-415.910716,-415.903307,-415.902362,-415.942906,8
20841,CCc1cc([nH]n1)C,2.3917,75.24,-0.2277,0.0296,0.2574,0.154768,30.3,-344.025109,-344.0166,-344.015655,-344.059084,8
20842,CCc1nc([nH]n1)C,2.6814,70.63,-0.2449,0.0169,0.2618,0.1433,29.052,-360.092238,-360.083877,-360.082933,-360.126995,8
20843,CCc1cc([nH]n1)N,3.1397,71.55,-0.2025,0.0413,0.2438,0.143888,30.238,-360.070213,-360.061921,-360.060977,-360.103337,8
20844,CCc1nc([nH]n1)N,3.2751,67.06,-0.2202,0.034,0.2542,0.132759,28.919,-376.142019,-376.134089,-376.133145,-376.174562,8
20845,CCc1cc([nH]n1)O,2.6084,66.95,-0.2147,0.0433,0.258,0.131466,29.146,-379.948469,-379.940493,-379.939549,-379.981222,8
20846,CCc1c(c[nH]n1)C,1.9648,73.89,-0.2274,0.0311,0.2585,0.154876,30.292,-344.021898,-344.013492,-344.012548,-344.055382,8
20847,CCc1c(c[nH]n1)N,2.5043,70.75,-0.1925,0.0334,0.2259,0.14391,30.302,-360.064769,-360.056472,-360.055528,-360.097652,8
20848,CCc1c(c[nH]n1)O,0.5121,66.71,-0.2082,0.0274,0.2357,0.131322,29.273,-379.942111,-379.934024,-379.93308,-379.975026,8
20849,CCc1c(n[nH]n1)C,0.6089,69.74,-0.2461,0.0057,0.2518,0.143405,29.043,-360.067361,-360.059125,-360.05818,-360.100893,8
20850,CCc1c(n[nH]n1)N,1.4262,66.65,-0.2124,0.0104,0.2227,0.132602,28.953,-376.11488,-376.106868,-376.105924,-376.147632,8
20851,CCc1c(n[nH]n1)O,0.8655,62.79,-0.2302,0.0038,0.234,0.120338,27.69,-395.993874,-395.986201,-395.985257,-396.026347,8
20852,CCC1=NOC(=N)O1,2.8472,60.88,-0.2515,-0.0053,0.2463,0.106798,26.199,-415.858458,-415.851128,-415.850183,-415.890565,8
20853,CCc1[nH]c(=O)on1,5.667,59.31,-0.2547,0.0016,0.2563,0.107499,26.369,-415.892853,-415.885456,-415.884512,-415.925136,8
20854,CCc1noc(=O)o1,4.4891,55.76,-0.2844,-0.0143,0.2701,0.094931,24.977,-435.765496,-435.758384,-435.75744,-435.797454,8
20855,CCc1cc(on1)C,2.9794,71.55,-0.247,0.0,0.247,0.141801,29.182,-363.879759,-363.871559,-363.870615,-363.91299,8
20856,CCc1nc(on1)C,1.6497,66.89,-0.2752,-0.014,0.2613,0.130308,28.044,-379.948191,-379.940124,-379.93918,-379.981478,8
20857,CCc1cc(on1)N,3.5547,68.28,-0.2136,0.0191,0.2327,0.131009,29.135,-379.92956,-379.921638,-379.920694,-379.962108,8
20858,CCc1nc(on1)N,2.6907,63.52,-0.2407,0.0103,0.251,0.119851,27.871,-396.002788,-395.99514,-395.994196,-396.034995,8
20859,CCc1c(con1)C,3.1752,69.83,-0.2494,-0.0011,0.2483,0.141988,29.111,-363.873781,-363.865653,-363.864709,-363.90672,8
20860,CCc1c(con1)N,3.8095,66.78,-0.2147,0.0021,0.2167,0.131071,28.984,-379.91654,-379.908569,-379.907625,-379.949074,8
20861,CCc1c(non1)C,4.0912,66.03,-0.2889,-0.0329,0.256,0.129871,28.243,-379.902313,-379.894315,-379.893371,-379.935245,8
20862,CCc1c(non1)N,4.6685,62.97,-0.2453,-0.0255,0.2198,0.119209,27.995,-395.95083,-395.943108,-395.942164,-395.983127,8
20863,CCCc1ccn[nH]1,2.744,74.2,-0.2303,0.0269,0.2572,0.155913,28.954,-344.017194,-344.009184,-344.008239,-344.05066,8
20864,CCCc1ccno1,3.0679,71.05,-0.2506,-0.0062,0.2444,0.142761,27.922,-363.870733,-363.862941,-363.861997,-363.903779,8
20865,CCCc1cnn[nH]1,4.9685,70.32,-0.249,0.0032,0.2521,0.143766,27.949,-360.053525,-360.045652,-360.044707,-360.086937,8
20866,CCCc1cnno1,4.1829,67.53,-0.2678,-0.0339,0.2339,0.130226,27.473,-379.912643,-379.904868,-379.903924,-379.945656,8
20867,CCCc1c[nH]nc1,2.2175,73.82,-0.2316,0.0268,0.2583,0.155873,28.999,-344.014522,-344.006509,-344.005565,-344.047939,8
20868,CCCc1c[nH]nn1,3.9837,70.38,-0.2486,0.0026,0.2512,0.143665,28.04,-360.053895,-360.046038,-360.045093,-360.087229,8
20869,CCCc1cnoc1,3.3268,69.94,-0.2533,-0.008,0.2454,0.142703,27.933,-363.865071,-363.857243,-363.856299,-363.898309,8
20870,CCCc1conn1,3.6628,66.8,-0.2671,-0.0363,0.2308,0.130193,27.457,-379.909579,-379.901828,-379.900884,-379.942593,8
20871,CCCc1[nH]ncn1,3.0493,69.79,-0.2543,0.0154,0.2696,0.144518,27.672,-360.082044,-360.074205,-360.073261,-360.115701,8
20872,CCCc1ncno1,2.0934,66.4,-0.2837,-0.0215,0.2622,0.131283,26.762,-379.936144,-379.928454,-379.92751,-379.969608,8
20873,CCCc1cc[nH]n1,1.9389,74.13,-0.2384,0.0281,0.2666,0.155707,29.108,-344.017519,-344.009492,-344.008548,-344.051077,8
20874,CCCc1nc[nH]n1,2.3162,69.87,-0.2552,0.013,0.2682,0.144436,27.767,-360.0815,-360.073731,-360.072787,-360.114498,8
20875,CCCc1cn[nH]n1,0.5515,69.87,-0.2571,-0.0001,0.2569,0.144328,27.786,-360.05961,-360.051738,-360.050794,-360.093275,8
20876,CCCc1n[nH]nn1,1.9929,66.16,-0.2844,-0.0236,0.2608,0.132174,26.778,-376.100434,-376.092739,-376.091795,-376.133946,8
20877,CCCc1ccon1,2.8771,70.22,-0.2605,-0.0054,0.2551,0.142655,28.01,-363.868724,-363.860925,-363.859981,-363.901803,8
20878,CCCc1ncon1,1.2221,65.99,-0.2886,-0.0221,0.2665,0.1313,26.793,-379.934436,-379.926824,-379.92588,-379.967301,8
20879,CCCc1cnon1,3.8791,66.38,-0.2973,-0.0408,0.2565,0.130592,27.074,-379.893083,-379.885387,-379.884443,-379.926257,8
20880,CCCc1nnon1,2.9806,62.94,-0.3135,-0.0679,0.2456,0.118266,26.428,-395.938194,-395.930603,-395.929659,-395.971128,8
20881,CCCn1cccn1,2.2172,74.43,-0.2359,0.0264,0.2623,0.155716,28.472,-344.013451,-344.005543,-344.004599,-344.046823,8
20882,CCCn1ccnn1,4.6062,70.26,-0.2544,0.0038,0.2582,0.143642,27.532,-360.050095,-360.04231,-360.041366,-360.083486,8
20883,CCCn1cncn1,3.3283,69.71,-0.2596,0.0115,0.2712,0.144556,27.143,-360.07571,-360.068029,-360.067085,-360.108652,8
20884,CCCn1cnnc1,6.2455,69.11,-0.2467,0.0197,0.2664,0.143787,27.56,-360.063199,-360.055369,-360.054425,-360.09656,8
20885,CCCn1cnnn1,5.964,65.91,-0.2796,-0.0123,0.2673,0.131746,26.534,-376.09151,-376.083867,-376.082923,-376.124685,8
20886,CCCn1nccn1,0.7555,70.7,-0.2554,0.0013,0.2567,0.144267,27.229,-360.057558,-360.049812,-360.048868,-360.090968,8
20887,CCCn1ncnn1,3.1365,66.53,-0.2875,-0.0212,0.2663,0.132267,26.255,-376.097119,-376.089543,-376.088599,-376.130194,8
20888,CCCn1nnnn1,5.1861,62.71,-0.3158,-0.0427,0.2731,0.119373,25.672,-392.118517,-392.110951,-392.110007,-392.151928,8
20889,CCn1cc(cn1)C,2.1632,75.49,-0.224,0.0293,0.2534,0.15482,29.629,-344.018126,-344.009763,-344.008819,-344.052007,8
20890,CCn1cc(nn1)C,4.2928,71.37,-0.242,0.0074,0.2493,0.142596,28.778,-360.058023,-360.049739,-360.048795,-360.092186,8
20891,CCn1cc(cn1)N,2.4216,72.15,-0.19,0.0308,0.2208,0.143919,29.56,-360.060761,-360.052603,-360.051658,-360.093923,8
20892,CCn1cc(nn1)N,4.1532,68.15,-0.2068,0.0087,0.2155,0.132117,28.454,-376.104778,-376.096919,-376.095974,-376.13749,8
20893,CCn1cc(cn1)O,0.8421,67.72,-0.2063,0.0252,0.2315,0.131423,28.528,-379.937846,-379.929962,-379.929017,-379.970663,8
20894,CCn1cc(nn1)O,3.1899,63.84,-0.2252,0.0013,0.2265,0.11985,27.144,-395.984468,-395.976971,-395.976027,-396.016903,8
20895,CCn1ccc(n1)C,1.8752,75.56,-0.2278,0.0311,0.2589,0.154703,29.718,-344.021287,-344.01299,-344.012046,-344.054842,8
20896,CCn1ccc(n1)N,1.6093,72.3,-0.1945,0.0359,0.2304,0.144165,29.408,-360.069523,-360.061576,-360.060632,-360.102195,8
20897,CCn1ccc(n1)O,2.3112,67.75,-0.2124,0.029,0.2413,0.131893,28.102,-379.949666,-379.942052,-379.941107,-379.982088,8
20898,CCn1cnc(n1)C,2.746,70.85,-0.2473,0.0175,0.2648,0.14347,28.437,-360.086016,-360.077937,-360.076993,-360.119173,8
20899,CCn1cnc(n1)N,2.2007,67.58,-0.2081,0.0226,0.2308,0.133028,28.102,-376.137201,-376.129502,-376.128558,-376.169538,8
20900,CCn1cnc(n1)O,3.0094,63.13,-0.231,0.0134,0.2444,0.120759,26.691,-396.014922,-396.007548,-396.006604,-396.047042,8
20901,CCn1cn[nH]c1=O,2.7221,62.0,-0.2211,0.0175,0.2385,0.120653,26.841,-396.02759,-396.020037,-396.019092,-396.060428,8
20902,CCN1C=NOC1=N,3.5604,63.56,-0.223,0.0025,0.2255,0.119617,26.858,-395.976376,-395.96892,-395.967976,-396.008745,8
20903,CCn1cnoc1=O,5.3375,58.52,-0.2537,-0.0073,0.2464,0.107742,25.571,-415.882762,-415.875488,-415.874544,-415.915395,8
20904,CCn1ncc(n1)C,0.4441,71.59,-0.2436,0.0063,0.2499,0.143269,28.456,-360.065514,-360.057329,-360.056384,-360.099462,8
20905,CCn1ncc(n1)N,1.1817,68.51,-0.2095,0.0105,0.22,0.132686,28.202,-376.112756,-376.104957,-376.104012,-376.14551,8
20906,CCn1ncc(n1)O,1.7061,64.08,-0.2288,0.0026,0.2314,0.120338,26.917,-395.991231,-395.983758,-395.982814,-396.02375,8
20907,CCn1c(ccn1)C,2.5768,74.44,-0.2271,0.0274,0.2545,0.154982,29.533,-344.019775,-344.011585,-344.010641,-344.053018,8
20908,CCn1c(ccn1)N,3.2356,70.81,-0.2013,0.0423,0.2436,0.144103,29.352,-360.065247,-360.057224,-360.05628,-360.098015,8
20909,CCn1c(ccn1)O,2.6705,66.89,-0.2138,0.0406,0.2544,0.13159,28.392,-379.944174,-379.936336,-379.935392,-379.977099,8
20910,CCn1c(ncn1)C,3.3676,69.75,-0.2485,0.0142,0.2627,0.143685,28.309,-360.085153,-360.077131,-360.076187,-360.118276,8
20911,CCn1c(ncn1)N,3.6554,66.2,-0.2228,0.027,0.2499,0.133066,27.962,-376.135248,-376.127504,-376.126559,-376.167832,8
20912,CCn1c(ncn1)O,2.3155,62.26,-0.2373,0.0279,0.2652,0.120823,26.686,-396.015805,-396.008369,-396.007424,-396.048213,8
20913,CCn1c(=O)[nH]cn1,2.4768,62.86,-0.2183,0.0159,0.2343,0.12061,26.799,-396.02913,-396.021666,-396.020722,-396.061493,8
20914,CCN1N=COC1=N,1.4148,63.93,-0.2116,0.004,0.2156,0.119613,26.879,-395.991823,-395.984273,-395.983329,-396.025028,8
20915,CCn1c(=O)ocn1,2.6834,58.97,-0.2425,-0.0037,0.2388,0.108043,25.458,-415.900949,-415.893729,-415.892785,-415.933218,8
20916,CCn1nc(nn1)C,2.6842,67.36,-0.2734,-0.0151,0.2583,0.131115,27.557,-376.10792,-376.099821,-376.098877,-376.142111,8
20917,CCn1nc(nn1)N,2.5814,64.25,-0.2295,-0.0108,0.2188,0.120775,27.234,-392.158144,-392.150561,-392.149617,-392.190501,8
20918,CCn1nc(nn1)O,1.7062,59.93,-0.2566,-0.0211,0.2355,0.108539,25.742,-412.034342,-412.027109,-412.026164,-412.066455,8
20919,CCn1c(cnn1)C,4.8987,70.21,-0.2439,0.0065,0.2504,0.143019,28.576,-360.057154,-360.04912,-360.048176,-360.090019,8
20920,CCn1c(cnn1)N,5.3217,66.91,-0.2204,0.0148,0.2352,0.132035,28.42,-376.102223,-376.094304,-376.09336,-376.134957,8
20921,CCn1c(cnn1)O,4.5833,62.93,-0.2321,0.0154,0.2475,0.119514,27.407,-395.979275,-395.971585,-395.970641,-396.012103,8
20922,CCN1N=NNC1=N,1.1382,64.15,-0.2152,-0.0136,0.2016,0.119777,27.553,-392.137309,-392.12955,-392.128606,-392.170155,8
20923,CCn1c(=O)[nH]nn1,0.6922,59.29,-0.2485,-0.0229,0.2255,0.108269,25.921,-412.046902,-412.039517,-412.038572,-412.079497,8
20924,CCN1N=NOC1=N,2.2241,60.74,-0.2447,-0.0398,0.2049,0.106936,26.251,-411.999964,-411.992509,-411.991565,-412.032836,8
20925,CCn1c(=O)onn1,3.7051,55.83,-0.2806,-0.0511,0.2296,0.09514,24.917,-431.904856,-431.897659,-431.896714,-431.937347,8
20926,CCN=c1[nH]cno1,3.2776,65.81,-0.2192,0.001,0.2202,0.119125,27.302,-395.968129,-395.960386,-395.959442,-396.001563,8
20927,CCN=c1[nH]nn[nH]1,1.3408,65.28,-0.2141,-0.0179,0.1962,0.119284,27.871,-392.127201,-392.119197,-392.118252,-392.160435,8
20928,CCN=c1ocno1,1.2227,62.01,-0.2479,-0.0164,0.2315,0.106576,25.817,-415.838543,-415.831096,-415.830152,-415.871956,8
20929,CCN=c1onno1,1.6473,58.82,-0.2737,-0.0683,0.2054,0.09368,25.326,-431.843371,-431.835982,-431.835038,-431.876416,8
20930,CCNc1ccn[nH]1,3.6891,71.49,-0.197,0.0413,0.2383,0.144335,28.924,-360.058646,-360.050699,-360.049755,-360.091409,8
20931,CCNc1ccno1,4.0448,69.39,-0.2053,0.0183,0.2236,0.131205,27.947,-379.91693,-379.909146,-379.908202,-379.949779,8
20932,CCNc1cnn[nH]1,5.829,67.87,-0.2132,0.0164,0.2296,0.132202,27.928,-376.094539,-376.08677,-376.085826,-376.127176,8
20933,CCNc1cnno1,5.4863,66.61,-0.2197,-0.0103,0.2094,0.11818,28.086,-395.960915,-395.95292,-395.951975,-395.993986,8
20934,CCNc1c[nH]nc1,2.5905,71.44,-0.187,0.0304,0.2174,0.144371,28.884,-360.053049,-360.045132,-360.044188,-360.085859,8
20935,CCNc1c[nH]nn1,4.1136,67.92,-0.2014,0.0077,0.2091,0.13236,27.802,-376.097103,-376.089399,-376.088455,-376.129691,8
20936,CCNc1cnoc1,4.2172,67.47,-0.2095,-0.0015,0.208,0.131324,27.682,-379.904864,-379.897211,-379.896266,-379.937382,8
20937,CCNc1conn1,4.5497,64.28,-0.2192,-0.0303,0.1889,0.118937,27.039,-395.951483,-395.943893,-395.942949,-395.984033,8
20938,CCNc1[nH]ncn1,4.3172,67.21,-0.2134,0.0374,0.2509,0.133114,27.649,-376.128247,-376.120492,-376.119548,-376.16092,8
20939,CCNc1ncno1,3.6071,64.46,-0.2318,0.0087,0.2404,0.120113,26.616,-395.988259,-395.98068,-395.979736,-396.020991,8
20940,CCNc1cc[nH]n1,1.4371,71.69,-0.1896,0.0351,0.2247,0.144361,28.892,-360.061672,-360.053733,-360.052789,-360.094667,8
20941,CCNc1nc[nH]n1,1.5029,67.43,-0.2024,0.0224,0.2248,0.133026,27.668,-376.129513,-376.121788,-376.120844,-376.162234,8
20942,CCNc1cn[nH]n1,1.6398,67.55,-0.2058,0.0076,0.2134,0.132997,27.609,-376.103179,-376.095449,-376.094505,-376.135925,8
20943,CCNc1n[nH]nn1,2.186,64.02,-0.222,-0.0158,0.2062,0.12096,26.595,-392.146983,-392.13943,-392.138486,-392.179618,8
20944,CCNc1ccon1,3.3489,67.88,-0.2178,0.0045,0.2223,0.131474,27.614,-379.913838,-379.906165,-379.905221,-379.946624,8
20945,CCNc1ncon1,1.8845,63.66,-0.2293,-0.0082,0.2211,0.120008,26.624,-395.984109,-395.976556,-395.975611,-396.016781,8
20946,CCNc1cnon1,4.8993,64.17,-0.2347,-0.0313,0.2034,0.119346,26.749,-395.937485,-395.929905,-395.928961,-395.970331,8
20947,CCNc1nnon1,4.2144,60.62,-0.2478,-0.0559,0.1919,0.107005,26.196,-411.986367,-411.978842,-411.977898,-412.019038,8
20948,CCOc1ccn[nH]1,3.3964,67.6,-0.2106,0.0423,0.2529,0.131745,27.721,-379.932789,-379.925053,-379.924109,-379.965564,8
20949,CCOc1ccno1,2.5817,64.75,-0.2272,0.0095,0.2367,0.11877,26.53,-399.792002,-399.784506,-399.783562,-399.824626,8
20950,CCOc1cnno1,4.2179,61.95,-0.2426,-0.0227,0.2199,0.105657,26.66,-415.833772,-415.826059,-415.825114,-415.866566,8
20951,CCOc1c[nH]nc1,1.2881,67.39,-0.2075,0.025,0.2325,0.131937,27.598,-379.929972,-379.922335,-379.921391,-379.962502,8
20952,CCOc1c[nH]nn1,2.7676,64.09,-0.2228,0.0002,0.223,0.119875,26.539,-395.973743,-395.966274,-395.96533,-396.006241,8
20953,CCOc1cnoc1,3.9034,63.47,-0.2326,-0.0077,0.2249,0.118808,26.45,-399.780262,-399.772857,-399.771912,-399.812575,8
20954,CCOc1conn1,3.0915,60.66,-0.241,-0.0393,0.2018,0.106315,25.843,-415.826098,-415.818689,-415.817745,-415.85878,8
20955,CCOc1ncno1,2.6404,59.89,-0.2619,-0.0044,0.2575,0.107579,25.181,-415.85876,-415.851502,-415.850558,-415.891113,8
20956,CCOc1cc[nH]n1,1.6119,67.5,-0.2139,0.0315,0.2454,0.131812,27.788,-379.940701,-379.933023,-379.932079,-379.973158,8
20957,CCOc1nc[nH]n1,2.8188,63.13,-0.2327,0.0143,0.2469,0.120644,26.257,-396.004563,-395.997173,-395.996228,-396.036803,8
20958,CCOc1cn[nH]n1,1.4479,63.41,-0.2312,0.0026,0.2338,0.120431,26.446,-395.980664,-395.973179,-395.972235,-396.013071,8
20959,CCOc1n[nH]nn1,0.5683,59.72,-0.2551,-0.0253,0.2299,0.108519,25.172,-412.021118,-412.013871,-412.012926,-412.053438,8
20960,CCOc1ccon1,1.7452,63.79,-0.2492,0.0002,0.2494,0.118981,26.414,-399.791933,-399.78456,-399.783616,-399.824189,8
20961,CCOc1ncon1,0.5886,59.43,-0.2652,-0.0184,0.2468,0.107674,25.099,-415.857234,-415.850054,-415.84911,-415.889381,8
20962,CCOc1cnon1,3.6027,60.1,-0.2674,-0.037,0.2304,0.106832,25.526,-415.81435,-415.807084,-415.80614,-415.8466,8
20963,CCOc1nnon1,3.6544,56.5,-0.2853,-0.0666,0.2187,0.094548,24.749,-431.858137,-431.850973,-431.850029,-431.890334,8
20964,CN(C)c1ccn[nH]1,3.7515,71.58,-0.1898,0.0445,0.2344,0.143794,29.113,-360.049379,-360.041328,-360.040384,-360.08206,8
20965,CN(C)c1ccno1,4.0003,69.23,-0.2023,0.0159,0.2182,0.130731,28.041,-379.909227,-379.901318,-379.900374,-379.941773,8
20966,CN(C)c1cnn[nH]1,5.9136,67.9,-0.2059,0.0188,0.2247,0.131681,28.092,-376.085535,-376.077654,-376.07671,-376.11811,8
20967,CN(C)c1cnno1,5.4138,66.33,-0.2172,-0.012,0.2052,0.117832,28.041,-395.953047,-395.94496,-395.944016,-395.985752,8
20968,CN(C)c1c[nH]nc1,2.4908,71.2,-0.1839,0.0308,0.2147,0.14389,28.972,-360.04504,-360.037111,-360.036167,-360.077624,8
20969,CN(C)c1c[nH]nn1,3.965,68.08,-0.1945,0.0068,0.2013,0.131723,28.035,-376.088443,-376.080629,-376.079685,-376.120788,8
20970,CN(C)c1cnoc1,4.0098,67.33,-0.2046,-0.0032,0.2015,0.130843,27.762,-379.895588,-379.887898,-379.886954,-379.927964,8
20971,CN(C)c1conn1,4.2686,64.38,-0.2125,-0.0313,0.1813,0.118383,27.208,-395.942722,-395.935057,-395.934113,-395.974971,8
20972,CN(C)c1[nH]ncn1,4.0191,67.33,-0.2068,0.0365,0.2434,0.132476,27.918,-376.1202,-376.112264,-376.11132,-376.152664,8
20973,CN(C)c1ncno1,3.4634,64.74,-0.2242,0.0095,0.2337,0.11949,26.823,-395.981323,-395.97345,-395.972505,-396.014182,8
20974,CN(C)c1cc[nH]n1,1.3883,71.68,-0.1834,0.0355,0.2189,0.143754,29.174,-360.053276,-360.045254,-360.044309,-360.085775,8
20975,CN(C)c1nc[nH]n1,1.5492,67.71,-0.1939,0.0213,0.2152,0.132438,27.863,-376.121175,-376.113298,-376.112354,-376.153567,8
20976,CN(C)c1cn[nH]n1,1.4022,67.52,-0.1988,0.0079,0.2067,0.132413,27.846,-376.094967,-376.087127,-376.086182,-376.12738,8
20977,CN(C)c1n[nH]nn1,2.1974,64.06,-0.2131,-0.0151,0.198,0.120299,26.856,-392.139519,-392.131751,-392.130806,-392.171973,8
20978,CN(C)c1ccon1,3.1674,67.86,-0.2103,0.0059,0.2162,0.130895,27.887,-379.905844,-379.898057,-379.897113,-379.938211,8
20979,CN(C)c1ncon1,1.787,63.93,-0.2192,-0.0092,0.21,0.119567,26.716,-395.975536,-395.967858,-395.966914,-396.007824,8
20980,CN(C)c1cnon1,4.6825,64.09,-0.2265,-0.0298,0.1967,0.118823,26.974,-395.929793,-395.922104,-395.92116,-395.962168,8
20981,CN(C)c1nnon1,4.0017,60.8,-0.2371,-0.0563,0.1809,0.106569,26.273,-411.977781,-411.97011,-411.969166,-412.010183,8
20982,CN1C(=N)NN=C1O,1.8445,60.44,-0.1929,0.0478,0.2407,0.108578,27.65,-412.05358,-412.045889,-412.044945,-412.086065,8
20983,CN1C(=N)ON=C1C,3.9791,64.44,-0.2173,0.0106,0.2279,0.11865,28.031,-395.986176,-395.978214,-395.977269,-396.018936,8
20984,CN1C(=N)ON=C1N,4.4641,60.97,-0.211,0.0308,0.2418,0.108159,27.565,-412.03586,-412.028211,-412.027267,-412.067924,8
20985,CN1C(=N)ON=C1O,3.2592,57.05,-0.2197,0.0313,0.251,0.095792,26.324,-431.914112,-431.906662,-431.905718,-431.946519,8
20986,Cc1n[nH]c(=O)n1C,3.2014,62.95,-0.2155,0.0239,0.2394,0.119787,27.998,-396.036706,-396.028802,-396.027858,-396.068861,8
20987,Cn1c(n[nH]c1=O)N,3.8274,59.35,-0.2036,0.0433,0.2468,0.109007,27.746,-412.085785,-412.078005,-412.077061,-412.117755,8
20988,Cn1c(=O)[nH]nc1O,2.9752,55.34,-0.213,0.0444,0.2574,0.096555,26.611,-431.965155,-431.957552,-431.956608,-431.997223,8
20989,Cc1noc(=O)n1C,5.7322,59.21,-0.2478,0.0016,0.2494,0.10698,26.68,-415.893213,-415.885614,-415.88467,-415.9252,8
20990,Cn1c(noc1=O)N,6.224,55.78,-0.2356,0.0219,0.2576,0.096372,26.273,-431.942991,-431.935641,-431.934697,-431.974593,8
20991,Cc1nnc(n1C)C,5.7921,70.68,-0.2353,0.0267,0.262,0.142073,29.767,-360.080645,-360.072037,-360.071093,-360.115082,8
20992,Cn1c(nnc1N)N,5.1772,63.55,-0.2019,0.046,0.2479,0.121142,28.777,-392.178125,-392.170211,-392.169267,-392.210016,8
20993,Cn1c(nnc1O)O,3.4588,55.05,-0.2159,0.0546,0.2706,0.096215,26.69,-431.938783,-431.931235,-431.930291,-431.971179,8
20994,Cc1cn(nc1C)C,1.9389,76.23,-0.2185,0.0329,0.2513,0.153693,30.907,-344.023101,-344.014236,-344.013292,-344.056965,8
20995,Cc1cn(nc1N)C,1.745,73.1,-0.1913,0.0386,0.2299,0.143092,30.553,-360.071531,-360.062899,-360.061955,-360.105233,8
20996,Cc1cn(nc1O)C,2.0801,68.82,-0.2059,0.0326,0.2385,0.130817,29.312,-379.951885,-379.943539,-379.942595,-379.985428,8
20997,Cn1cc(cn1)C#C,2.5087,74.63,-0.2218,0.0033,0.225,0.107672,26.996,-341.577282,-341.569734,-341.56879,-341.609956,8
20998,Cn1cc(cn1)C#N,5.3067,68.17,-0.259,-0.019,0.24,0.097678,24.646,-357.683842,-357.676739,-357.675795,-357.716136,8
20999,Cn1cc(cn1)C=O,5.129,68.21,-0.2462,-0.0379,0.2084,0.108261,25.399,-378.7567,-378.749344,-378.7484,-378.78914,8
21000,Cn1cc(nn1)C=O,7.0602,64.26,-0.2545,-0.0515,0.203,0.095805,24.639,-394.787466,-394.780251,-394.779306,-394.819572,8
21001,Cn1cc(cn1)CO,1.7893,68.05,-0.233,0.0174,0.2505,0.131728,28.092,-379.934975,-379.926883,-379.925938,-379.968824,8
21002,Cn1cc(nn1)CO,3.3277,64.13,-0.2421,0.007,0.2491,0.119256,27.439,-395.973293,-395.96524,-395.964295,-396.007053,8
21003,Cc1c(cn(n1)C)N,2.3548,73.26,-0.1871,0.0346,0.2218,0.142765,30.8,-360.06595,-360.057247,-360.056302,-360.099296,8
21004,Cn1cc(c(n1)N)N,1.8522,69.84,-0.1776,0.0398,0.2174,0.132363,30.193,-376.11412,-376.105703,-376.104759,-376.147079,8
21005,Cn1cc(c(n1)O)N,1.8269,65.52,-0.1839,0.0323,0.2161,0.119805,29.31,-395.993313,-395.985072,-395.984128,-396.026112,8
21006,Cn1cc(nn1)C#C,4.6166,70.74,-0.2382,-0.0122,0.226,0.095603,25.952,-357.611831,-357.604548,-357.603604,-357.643666,8
21007,Cn1cc(nn1)C#N,6.9384,64.34,-0.2779,-0.0359,0.242,0.085311,23.817,-373.715586,-373.708666,-373.707722,-373.74731,8
21008,Cc1c(cn(n1)C)O,0.4839,68.93,-0.2024,0.0289,0.2312,0.130173,29.83,-379.943101,-379.934561,-379.933617,-379.97645,8
21009,CN1C=CC(=N)N=N1,5.4332,72.05,-0.2191,-0.0531,0.166,0.108371,25.605,-374.874846,-374.867753,-374.866809,-374.906598,8
21010,Cn1ccc(n1)C#C,2.9346,74.71,-0.226,-0.0039,0.2221,0.107555,26.977,-341.57542,-341.567912,-341.566967,-341.60798,8
21011,Cn1ccc(n1)C#N,6.7239,68.17,-0.2634,-0.0274,0.236,0.097455,24.731,-357.681,-357.673914,-357.67297,-357.713182,8
21012,Cn1ccc(=O)cn1,5.7605,69.31,-0.2233,-0.0383,0.185,0.108806,25.185,-378.746833,-378.739833,-378.738889,-378.778792,8
21013,Cn1ccc(=O)nn1,7.214,65.36,-0.2308,-0.0606,0.1702,0.095927,24.756,-394.770412,-394.763469,-394.762525,-394.802076,8
21014,Cn1ccc(n1)C=O,5.5106,68.09,-0.2445,-0.0443,0.2001,0.107951,25.517,-378.752279,-378.744929,-378.743984,-378.784751,8
21015,Cn1ccc(n1)CO,1.3965,68.51,-0.2303,0.0253,0.2556,0.131266,28.365,-379.935272,-379.927087,-379.926142,-379.969173,8
21016,CN1C=NC(=N)C=N1,4.7907,70.83,-0.2239,-0.0447,0.1791,0.109531,25.036,-374.907634,-374.900655,-374.899711,-374.939278,8
21017,CN1C=NC(=N)N=N1,5.5643,66.5,-0.2469,-0.0702,0.1766,0.096409,24.623,-390.927246,-390.920226,-390.919282,-390.959358,8
21018,Cn1cnc(n1)C#C,3.4406,69.86,-0.2417,-0.0163,0.2254,0.096283,25.658,-357.63508,-357.627876,-357.626931,-357.66673,8
21019,Cn1cnc(n1)C#N,7.2668,63.49,-0.2813,-0.0417,0.2396,0.086018,23.522,-373.738124,-373.731296,-373.730352,-373.769613,8
21020,Cn1cnc(=O)cn1,6.1985,64.29,-0.2391,-0.0572,0.1819,0.097149,24.128,-394.802875,-394.796056,-394.795112,-394.834434,8
21021,Cn1cnc(=O)nn1,7.076,60.16,-0.2469,-0.0792,0.1677,0.084041,23.78,-410.82435,-410.817494,-410.81655,-410.856159,8
21022,Cn1cnc(n1)C=O,6.2485,63.34,-0.2541,-0.0543,0.1998,0.096669,24.289,-394.813255,-394.806138,-394.805194,-394.845186,8
21023,Cn1cnc(n1)CO,4.6057,63.38,-0.2536,0.003,0.2566,0.120426,26.837,-396.002115,-395.994361,-395.993417,-396.035032,8
21024,Cn1cnn(c1=O)C,2.4152,63.82,-0.2152,0.0143,0.2295,0.120015,27.193,-396.026159,-396.018278,-396.017334,-396.058669,8
21025,Cc1c(nn(n1)C)C,0.1515,72.28,-0.234,0.0099,0.244,0.14205,29.768,-360.070575,-360.061801,-360.060857,-360.104801,8
21026,Cc1c(nn(n1)C)N,1.212,69.4,-0.2043,0.0145,0.2188,0.131439,29.457,-376.117896,-376.109409,-376.108465,-376.151773,8
21027,Cc1c(nn(n1)C)O,1.1053,65.21,-0.2201,0.0077,0.2278,0.119087,28.217,-395.99666,-395.988429,-395.987485,-396.031189,8
21028,Cc1cc(n(n1)C)C,2.3028,76.12,-0.2232,0.0341,0.2572,0.153675,30.869,-344.025219,-344.016394,-344.015449,-344.058995,8
21029,Cc1cc(n(n1)C)N,3.0211,72.62,-0.2013,0.0439,0.2452,0.142988,30.62,-360.071111,-360.062541,-360.061596,-360.10413,8
21030,Cc1cc(n(n1)C)O,2.5192,68.36,-0.2109,0.0449,0.2557,0.130358,29.724,-379.949604,-379.941133,-379.940189,-379.983044,8
21031,Cc1nc(n(n1)C)C,2.8923,71.47,-0.2385,0.0187,0.2572,0.14234,29.694,-360.092552,-360.083851,-360.082907,-360.126775,8
21032,Cc1nc(n(n1)C)N,3.2202,67.87,-0.2168,0.0347,0.2515,0.131901,29.304,-376.142836,-376.134573,-376.133629,-376.175487,8
21033,Cc1nc(n(n1)C)O,1.8818,63.71,-0.23,0.0336,0.2636,0.119609,28.052,-396.023521,-396.015516,-396.014571,-396.056208,8
21034,Cc1[nH]c(=O)n(n1)C,3.066,64.55,-0.2123,0.0221,0.2345,0.119694,27.979,-396.038338,-396.030432,-396.029488,-396.070629,8
21035,CN1N=C(C)OC1=N,2.1484,66.2,-0.2046,0.0119,0.2165,0.11863,28.073,-396.003053,-395.994976,-395.994032,-396.036209,8
21036,Cc1nn(c(=O)o1)C,2.9418,60.8,-0.2342,0.0052,0.2394,0.107143,26.637,-415.91253,-415.904876,-415.903932,-415.944688,8
21037,Cn1nc(c(n1)N)N,0.5994,66.25,-0.1901,0.0173,0.2075,0.120995,28.943,-392.164549,-392.156433,-392.155489,-392.197061,8
21038,Cn1nc(c(n1)O)N,1.1035,62.18,-0.1953,0.0118,0.2072,0.108357,28.153,-412.042003,-412.034119,-412.033175,-412.074171,8
21039,Cc1cc(nn1C)N,2.0751,72.78,-0.1909,0.0362,0.2271,0.143166,30.555,-360.073135,-360.064632,-360.063688,-360.106147,8
21040,Cn1c(cc(n1)N)N,2.3841,69.11,-0.1852,0.049,0.2342,0.132479,30.279,-376.1194,-376.111158,-376.110214,-376.151701,8
21041,Cn1c(cc(n1)N)O,2.3926,64.91,-0.1908,0.0533,0.2441,0.11979,29.419,-395.998216,-395.990033,-395.989089,-396.031067,8
21042,Cc1nc(nn1C)N,2.4033,68.1,-0.2025,0.0239,0.2265,0.13199,29.332,-376.143548,-376.135287,-376.134343,-376.17638,8
21043,Cn1c(nc(n1)N)N,3.0786,64.39,-0.193,0.0408,0.2337,0.12146,28.95,-392.193782,-392.185863,-392.184919,-392.225764,8
21044,Cn1c(nc(n1)N)O,1.585,60.25,-0.2011,0.0447,0.2458,0.109142,27.733,-412.074637,-412.066984,-412.066039,-412.106534,8
21045,Cn1c(=O)[nH]c(n1)N,3.7177,60.8,-0.2006,0.0402,0.2408,0.109025,27.638,-412.086545,-412.078888,-412.077944,-412.118412,8
21046,CN1N=C(N)OC1=N,3.1346,62.22,-0.1917,0.0375,0.2292,0.107964,27.832,-412.052187,-412.044376,-412.043432,-412.084738,8
21047,Cn1c(=O)oc(n1)N,3.5893,57.02,-0.2145,0.0328,0.2473,0.096466,26.433,-431.962793,-431.955386,-431.954442,-431.994507,8
21048,Cn1nc(c(n1)O)O,1.8303,57.9,-0.2098,0.0044,0.2142,0.095968,26.919,-431.91801,-431.910449,-431.909505,-431.949929,8
21049,Cc1cc(nn1C)O,2.5897,68.23,-0.2081,0.0295,0.2376,0.13089,29.264,-379.953492,-379.945313,-379.944369,-379.98634,8
21050,Cn1c(cc(n1)O)N,2.9791,64.6,-0.1994,0.0426,0.242,0.12022,28.988,-396.000048,-395.992147,-395.991203,-396.032083,8
21051,Cn1c(cc(n1)O)O,2.1136,60.45,-0.2063,0.0472,0.2535,0.107563,28.083,-415.878834,-415.871012,-415.870068,-415.911347,8
21052,Cc1nc(nn1C)O,3.5389,63.55,-0.2237,0.0153,0.239,0.119746,27.934,-396.021362,-396.01343,-396.012486,-396.053951,8
21053,Cn1c(nc(n1)O)N,4.1262,59.85,-0.209,0.0335,0.2425,0.109119,27.647,-412.071645,-412.064014,-412.06307,-412.103444,8
21054,Cn1c(nc(n1)O)O,3.0737,55.79,-0.2195,0.0367,0.2562,0.096799,26.411,-431.951867,-431.944498,-431.943554,-431.983605,8
21055,CN1N=C(O)NC1=N,2.8419,61.36,-0.1833,0.0498,0.2331,0.107871,28.174,-412.052776,-412.044836,-412.043892,-412.085696,8
21056,Cn1c(=O)[nH]c(n1)O,2.9399,56.25,-0.2097,0.0433,0.2529,0.09665,26.425,-431.965751,-431.958389,-431.957445,-431.997425,8
21057,CN1N=C(O)OC1=N,1.9071,57.61,-0.203,0.0348,0.2378,0.09516,26.856,-431.925708,-431.917964,-431.917019,-431.958707,8
21058,Cn1c(=O)oc(n1)O,1.4168,52.55,-0.23,0.0281,0.2581,0.083887,25.269,-451.836251,-451.829047,-451.828103,-451.867863,8
21059,CN1N=CC(=N)C=N1,2.8809,73.01,-0.218,-0.0428,0.1753,0.108867,25.304,-374.879249,-374.872196,-374.871252,-374.911054,8
21060,CN1N=CC(=N)N=N1,3.4473,68.46,-0.2394,-0.0699,0.1695,0.096296,24.686,-390.905004,-390.89798,-390.897036,-390.937067,8
21061,Cn1ncc(n1)C#C,0.8899,70.72,-0.2411,-0.0213,0.2197,0.096127,25.686,-357.618643,-357.611336,-357.610392,-357.651034,8
21062,Cn1ncc(n1)C#N,4.7328,64.38,-0.2799,-0.045,0.2349,0.085874,23.524,-373.722055,-373.715124,-373.71418,-373.75444,8
21063,Cn1ncc(=O)cn1,4.1472,66.23,-0.2333,-0.0549,0.1784,0.096606,24.361,-394.775415,-394.768511,-394.767567,-394.807406,8
21064,Cn1ncc(=O)nn1,5.3236,61.89,-0.2392,-0.0802,0.159,0.083936,23.8,-410.797815,-410.790998,-410.790053,-410.829531,8
21065,Cc1cnn(c1C)C,2.5691,75.41,-0.2177,0.0295,0.2472,0.15374,30.746,-344.021749,-344.012816,-344.011872,-344.056142,8
21066,Cc1cnn(c1N)C,3.174,72.1,-0.1997,0.0395,0.2392,0.143204,30.4,-360.06761,-360.059041,-360.058097,-360.10065,8
21067,Cc1cnn(c1O)C,2.7101,67.98,-0.207,0.0414,0.2485,0.130397,29.593,-379.945764,-379.937171,-379.936226,-379.979517,8
21068,Cn1ncc(n1)C=O,3.321,64.0,-0.2572,-0.0584,0.1988,0.096435,24.288,-394.794413,-394.787183,-394.786239,-394.82753,8
21069,Cn1ncc(n1)CO,1.5331,64.42,-0.245,0.0018,0.2468,0.119792,27.14,-395.979081,-395.971032,-395.970088,-396.013127,8
21070,Cc1c(cnn1C)N,2.0682,72.02,-0.1955,0.032,0.2274,0.143088,30.426,-360.064595,-360.055961,-360.055016,-360.097834,8
21071,Cn1c(c(cn1)N)N,2.178,68.14,-0.1966,0.0417,0.2382,0.132743,29.775,-376.111632,-376.103418,-376.102474,-376.143998,8
21072,Cn1c(c(cn1)N)O,1.9678,64.03,-0.2063,0.0406,0.247,0.120456,28.483,-395.991314,-395.983351,-395.982407,-396.024078,8
21073,Cc1c(cnn1C)O,1.1842,68.13,-0.2006,0.0291,0.2297,0.130406,29.641,-379.942671,-379.934189,-379.933244,-379.975805,8
21074,Cn1c(c(cn1)O)N,1.7996,64.51,-0.1942,0.0339,0.2281,0.119687,29.304,-395.987428,-395.979111,-395.978167,-396.02014,8
21075,Cn1c(c(cn1)O)O,2.1221,60.32,-0.2029,0.0367,0.2396,0.107121,28.273,-415.864761,-415.856681,-415.855737,-415.897891,8
21076,Cn1c(ccn1)C#C,1.7857,74.06,-0.2303,-0.0187,0.2116,0.107775,26.826,-341.577478,-341.570001,-341.569057,-341.609949,8
21077,Cn1c(ccn1)C#N,2.1342,67.85,-0.265,-0.0428,0.2222,0.097594,24.619,-357.680866,-357.673781,-357.672837,-357.713091,8
21078,Cn1c(ccn1)C=O,2.3864,67.89,-0.2602,-0.0627,0.1975,0.108228,25.379,-378.753065,-378.745805,-378.744861,-378.785072,8
21079,Cn1c(ccn1)CO,3.6966,67.37,-0.2274,0.029,0.2564,0.131189,28.314,-379.932574,-379.92437,-379.923426,-379.966307,8
21080,CN1N=CC=CC1=N,2.2692,73.22,-0.2053,-0.0518,0.1535,0.12134,25.91,-358.857189,-358.850369,-358.849425,-358.888075,8
21081,Cn1c(=O)cccn1,2.6668,67.54,-0.2334,-0.0598,0.1736,0.109103,24.907,-378.76287,-378.756135,-378.755191,-378.793846,8
21082,CN1N=CC=NC1=N,2.3603,69.35,-0.2218,-0.0742,0.1476,0.109519,24.889,-374.907536,-374.900821,-374.899877,-374.938532,8
21083,Cn1c(=O)nccn1,3.828,63.68,-0.2535,-0.0835,0.17,0.097162,23.937,-394.80978,-394.803167,-394.802223,-394.840775,8
21084,Cn1c(ncn1)C#C,3.1613,69.09,-0.2495,-0.0338,0.2157,0.096499,25.498,-357.636972,-357.629788,-357.628843,-357.668699,8
21085,Cn1c(ncn1)C#N,3.4023,63.09,-0.284,-0.0597,0.2243,0.086123,23.442,-373.737491,-373.730662,-373.729718,-373.769051,8
21086,Cn1c(ncn1)C=O,4.403,63.1,-0.2712,-0.0774,0.1938,0.096481,24.298,-394.80815,-394.800923,-394.799979,-394.840894,8
21087,Cn1c(ncn1)CO,1.8622,62.69,-0.2562,-0.0019,0.2543,0.120898,26.699,-396.00156,-395.993984,-395.99304,-396.033774,8
21088,CN1N=CN=CC1=N,0.1078,68.98,-0.2214,-0.0722,0.1492,0.109425,24.988,-374.904515,-374.897752,-374.896807,-374.935502,8
21089,Cn1c(=O)cncn1,1.8251,63.31,-0.2491,-0.0813,0.1678,0.097195,24.006,-394.807853,-394.801174,-394.80023,-394.838952,8
21090,CN1N=NC(=N)N=N1,3.9312,63.01,-0.2512,-0.0874,0.1638,0.083459,24.141,-406.92521,-406.918364,-406.91742,-406.956824,8
21091,Cn1nc(nn1)C#C,2.7665,66.33,-0.2623,-0.0368,0.2254,0.084064,24.677,-373.655548,-373.648506,-373.647562,-373.687095,8
21092,Cn1nc(nn1)C#N,5.7717,60.15,-0.3065,-0.0626,0.2439,0.073606,22.684,-389.755731,-389.749027,-389.748083,-389.787148,8
21093,Cn1nnc(=O)nn1,5.4135,57.31,-0.2508,-0.1012,0.1496,0.071099,23.237,-426.818624,-426.811876,-426.810932,-426.850363,8
21094,Cc1c(n(nn1)C)C,4.6508,71.49,-0.2329,0.0096,0.2424,0.141777,29.823,-360.062636,-360.053924,-360.05298,-360.096522,8
21095,Cc1c(n(nn1)C)N,5.1051,68.31,-0.2117,0.0188,0.2305,0.130934,29.613,-376.107563,-376.099055,-376.098111,-376.14075,8
21096,Cc1c(n(nn1)C)O,4.331,64.28,-0.2222,0.0179,0.2402,0.11829,28.67,-395.984337,-395.975915,-395.974971,-396.018124,8
21097,Cn1nc(nn1)C=O,5.4483,59.57,-0.2701,-0.0713,0.1988,0.084221,23.506,-410.831464,-410.82444,-410.823496,-410.863369,8
21098,Cn1nc(nn1)CO,3.3939,59.96,-0.2737,-0.0285,0.2452,0.108107,26.003,-412.022211,-412.014533,-412.013589,-412.055257,8
21099,Cc1c(nnn1C)N,4.1459,68.3,-0.2055,0.0108,0.2163,0.131342,29.382,-376.109312,-376.100991,-376.100047,-376.141937,8
21100,Cn1c(c(nn1)N)N,3.9318,64.49,-0.2087,0.0186,0.2273,0.120498,28.971,-392.154407,-392.146234,-392.145289,-392.186906,8
21101,Cn1c(c(nn1)N)O,3.0552,60.41,-0.2231,0.0156,0.2387,0.108264,27.673,-412.032309,-412.024472,-412.023527,-412.064647,8
21102,Cc1c(nnn1C)O,3.4295,64.29,-0.2169,0.0049,0.2217,0.118948,28.26,-395.989688,-395.98166,-395.980716,-396.022155,8
21103,Cn1c(c(nn1)O)N,3.5014,60.64,-0.2094,0.0091,0.2185,0.108124,27.983,-412.033168,-412.025258,-412.024314,-412.065394,8
21104,Cn1c(c(nn1)O)O,3.0054,56.85,-0.2082,0.0114,0.2197,0.095291,27.347,-431.908904,-431.901092,-431.900148,-431.94107,8
21105,Cn1c(cnn1)C#C,4.2195,69.53,-0.2469,-0.0347,0.2123,0.0958,25.829,-357.613624,-357.606381,-357.605437,-357.645378,8
21106,Cn1c(cnn1)C#N,1.7899,63.56,-0.2835,-0.0601,0.2234,0.085481,23.708,-373.714852,-373.707966,-373.707022,-373.746487,8
21107,Cn1c(cnn1)C=O,3.8215,63.26,-0.2746,-0.0776,0.1971,0.096193,24.457,-394.787424,-394.780349,-394.779405,-394.819086,8
21108,Cn1c(cnn1)CO,6.032,63.45,-0.2445,0.0066,0.2512,0.119287,27.342,-395.969822,-395.961862,-395.960918,-396.002974,8
21109,CN1N=NC=CC1=N,1.7415,68.83,-0.2313,-0.0691,0.1622,0.109048,25.106,-374.883417,-374.876713,-374.875768,-374.914211,8
21110,CN1N=NC=CC1=O,0.3857,63.35,-0.2571,-0.0782,0.1789,0.09671,24.18,-394.787212,-394.780584,-394.77964,-394.818064,8
21111,CN1N=NC=NC1=N,0.6145,64.44,-0.2506,-0.0916,0.159,0.09732,24.087,-390.937173,-390.930561,-390.929616,-390.968078,8
21112,Cn1c(=O)ncnn1,2.1212,59.03,-0.2638,-0.1022,0.1616,0.084876,23.202,-410.837589,-410.83106,-410.830116,-410.868519,8
21113,CN1N=NN(C)C1=N,1.4062,65.25,-0.2101,-0.0093,0.2008,0.119045,27.835,-392.135728,-392.127485,-392.12654,-392.16925,8
21114,Cn1c(=O)n(nn1)C,0.018,60.61,-0.2422,-0.0223,0.2199,0.107581,26.4,-412.046267,-412.038415,-412.037471,-412.079037,8
21115,CN=C1C=CNN=C1,3.4065,76.0,-0.1998,-0.0328,0.1669,0.120967,26.473,-358.842925,-358.835792,-358.834848,-358.874311,8
21116,CN=C1C=CNN=N1,4.3693,72.83,-0.2142,-0.0531,0.1611,0.107928,26.118,-374.868767,-374.86144,-374.860495,-374.901033,8
21117,CN=c1cconc1,0.4121,71.17,-0.2323,-0.0584,0.1738,0.10739,25.565,-378.688103,-378.681027,-378.680083,-378.719829,8
21118,CN=C1C=CON=N1,3.6998,66.62,-0.2392,-0.0377,0.2015,0.089025,31.506,-394.815606,-394.804688,-394.803743,-394.855921,8
21119,CN=C1C=NNC=N1,3.6437,71.48,-0.2202,-0.041,0.1792,0.109117,25.449,-374.903765,-374.896594,-374.89565,-374.935789,8
21120,CN=C1C=NNN=C1,1.8548,71.97,-0.2182,-0.0467,0.1715,0.108923,25.555,-374.87341,-374.866318,-374.865373,-374.904989,8
21121,CN=C1C=NNN=N1,1.751,68.58,-0.235,-0.0679,0.1671,0.096144,24.971,-390.898753,-390.891594,-390.89065,-390.931018,8
21122,CN=c1cnocn1,1.1657,66.94,-0.2554,-0.0602,0.1952,0.095797,24.49,-394.753027,-394.746096,-394.745152,-394.78468,8
21123,CN=c1cnonc1,3.1031,68.31,-0.2573,-0.0739,0.1834,0.094665,25.077,-394.700269,-394.693188,-394.692244,-394.732292,8
21124,CN=C1C=NON=N1,2.3234,65.11,-0.2571,-0.0931,0.1641,0.081646,25.079,-410.734461,-410.727263,-410.726319,-410.766679,8
21125,CN=C1N=CNN=N1,3.9262,67.34,-0.2349,-0.069,0.166,0.096362,24.815,-390.921413,-390.914497,-390.913553,-390.952837,8
21126,CN=C1N=CON=N1,3.165,60.9,-0.2599,-0.0361,0.2238,0.078033,30.441,-410.89334,-410.882274,-410.88133,-410.934945,8
21127,CN=c1nn[nH]nn1,2.3339,63.69,-0.2448,-0.0849,0.1599,0.083711,24.031,-406.920053,-406.913326,-406.912381,-406.951197,8
21128,CN=C1N=NON=N1,2.3244,60.32,-0.2686,-0.1102,0.1584,0.068853,24.683,-426.762074,-426.755018,-426.754074,-426.793496,8
21129,Cc1[nH]c(=NC)on1,3.8557,66.63,-0.2138,0.0102,0.224,0.118099,28.536,-395.979354,-395.971112,-395.970168,-396.012609,8
21130,CN=c1[nH]c(no1)O,2.9364,58.7,-0.2166,0.0299,0.2465,0.095065,26.856,-431.906456,-431.898718,-431.897774,-431.939997,8
21131,CN=c1[nH]c(n[nH]1)O,1.9062,61.89,-0.1928,0.0463,0.2391,0.108107,27.909,-412.047291,-412.039588,-412.038644,-412.079235,8
21132,CN=C1NN=CC=C1,1.4358,74.45,-0.2061,-0.0525,0.1536,0.121075,26.136,-358.850669,-358.843691,-358.842746,-358.881789,8
21133,CN=C1NN=CC=N1,2.0446,71.14,-0.2157,-0.0771,0.1386,0.109094,25.243,-374.900236,-374.893147,-374.892203,-374.932083,8
21134,CN=C1NN=CN=C1,1.8376,69.78,-0.2235,-0.0712,0.1524,0.109182,25.27,-374.897497,-374.890574,-374.889629,-374.928683,8
21135,CN=C1NN=NC=C1,1.0527,70.11,-0.2298,-0.0715,0.1583,0.108566,25.415,-374.874939,-374.867988,-374.867044,-374.906179,8
21136,CN=C1NN=NC=N1,0.649,66.12,-0.2431,-0.0944,0.1487,0.096947,24.366,-390.928902,-390.921941,-390.920997,-390.960604,8
21137,CN=c1[nH]nnn1C,1.0141,65.95,-0.2083,-0.0131,0.1952,0.118629,28.199,-392.127687,-392.119274,-392.11833,-392.161142,8
21138,CN=c1n(nco1)C,0.9754,66.34,-0.203,0.0055,0.2085,0.118476,27.587,-395.981451,-395.973122,-395.972178,-396.015807,8
21139,Cc1noc(=NC)o1,2.1419,62.78,-0.2396,-0.004,0.2356,0.105755,26.97,-415.851934,-415.84403,-415.843086,-415.885087,8
21140,CN=c1oc(no1)N,3.1029,59.02,-0.2281,0.0241,0.2523,0.095125,26.705,-431.902577,-431.894939,-431.893995,-431.9351,8
21141,CN=c1oc(no1)O,1.9909,54.96,-0.2409,0.0188,0.2597,0.082919,25.158,-451.776592,-451.769301,-451.768356,-451.80901,8
21142,CN=c1cccno1,2.7609,70.87,-0.2322,-0.0735,0.1587,0.107177,25.673,-378.698244,-378.691111,-378.690167,-378.729974,8
21143,CN=C1ON=CC=N1,2.8814,66.59,-0.2501,-0.0985,0.1516,0.094984,24.816,-394.741138,-394.734027,-394.733082,-394.773678,8
21144,CN=c1n(cno1)C,3.5561,65.67,-0.2143,0.0052,0.2195,0.118405,27.613,-395.96585,-395.957563,-395.956619,-396.000047,8
21145,CN=C1ON=CN=C1,0.3153,66.12,-0.2543,-0.0934,0.1608,0.095377,24.695,-394.744813,-394.737739,-394.736795,-394.77676,8
21146,CN=C1ON=NC=C1,2.0369,67.42,-0.2512,-0.0973,0.1539,0.0941,25.645,-394.730277,-394.722941,-394.721996,-394.76249,8
21147,CN=c1ncnno1,0.7728,62.93,-0.264,-0.1198,0.1442,0.082193,24.691,-410.774989,-410.767817,-410.766873,-410.807161,8
21148,CN=c1n(nno1)C,2.2606,62.84,-0.2338,-0.0366,0.1972,0.105795,27.009,-411.989523,-411.981283,-411.980338,-412.023869,8
21149,Cc1cn[nH]c1NC,3.7333,71.85,-0.1872,0.0481,0.2353,0.143514,30.035,-360.059695,-360.051236,-360.050291,-360.093054,8
21150,Cc1cnoc1NC,4.0673,69.13,-0.1992,0.0187,0.2179,0.13046,28.978,-379.918418,-379.910101,-379.909157,-379.951803,8
21151,Cc1c([nH]nn1)NC,5.7055,68.46,-0.2016,0.0233,0.2249,0.13134,29.07,-376.098666,-376.090398,-376.089454,-376.131854,8
21152,Cc1c(onn1)NC,5.3048,66.43,-0.2116,-0.0084,0.2032,0.117445,29.015,-395.964852,-395.956367,-395.955423,-395.998456,8
21153,Cc1c(cn[nH]1)NC,2.7555,71.86,-0.1847,0.0316,0.2163,0.143767,29.762,-360.057403,-360.0491,-360.048155,-360.09049,8
21154,Cc1c(nn[nH]1)NC,4.3577,68.47,-0.1958,0.0093,0.2051,0.131702,28.786,-376.100031,-376.091853,-376.090909,-376.13299,8
21155,Cc1c(cno1)NC,4.0396,68.65,-0.2002,0.0004,0.2006,0.130463,28.729,-379.910294,-379.902074,-379.901129,-379.943862,8
21156,Cc1c(nno1)NC,4.353,65.32,-0.2116,-0.0274,0.1842,0.118145,28.117,-395.957225,-395.949108,-395.948164,-395.990463,8
21157,CNc1c(cn[nH]1)N,2.5689,68.13,-0.1866,0.0466,0.2332,0.133141,29.335,-376.103608,-376.095503,-376.094559,-376.136168,8
21158,CNc1c(cno1)N,3.6122,65.56,-0.1979,0.0191,0.217,0.11997,28.376,-395.961716,-395.953772,-395.952828,-395.994185,8
21159,CNc1c(nn[nH]1)N,4.4348,64.76,-0.1993,0.0205,0.2198,0.120894,28.397,-392.14547,-392.137486,-392.136542,-392.178048,8
21160,CNc1c(nno1)N,4.438,63.62,-0.2082,-0.0083,0.1999,0.106302,28.892,-412.012624,-412.004108,-412.003163,-412.046665,8
21161,CNc1cn[nH]c1N,3.4073,67.77,-0.1854,0.035,0.2204,0.132947,29.354,-376.101693,-376.093588,-376.092643,-376.134576,8
21162,CNc1c([nH]nn1)N,4.0992,64.05,-0.2142,0.0141,0.2283,0.12111,28.11,-392.14398,-392.136198,-392.135254,-392.176473,8
21163,CNc1cnoc1N,3.7021,64.42,-0.2082,0.0144,0.2226,0.119915,28.228,-395.960078,-395.95233,-395.951386,-395.992439,8
21164,CNC1=C(N)ON=N1,4.826,65.72,-0.2251,-0.0571,0.168,0.105748,30.403,-412.031717,-412.022866,-412.021922,-412.065593,8
21165,CNc1c(cn[nH]1)O,1.8799,63.97,-0.195,0.0315,0.2265,0.120145,28.621,-395.978317,-395.970135,-395.969191,-396.011973,8
21166,CNc1c(nn[nH]1)O,3.5378,60.44,-0.2087,0.0049,0.2136,0.108635,27.141,-412.022649,-412.014984,-412.01404,-412.055506,8
21167,CNc1c(nno1)O,4.1478,59.45,-0.2002,-0.0165,0.1838,0.094366,27.488,-431.884378,-431.876423,-431.875478,-431.916999,8
21168,CNc1cn[nH]c1O,2.2552,63.11,-0.2106,0.0401,0.2507,0.121036,27.693,-395.982407,-395.974846,-395.973902,-396.014484,8
21169,CNc1c([nH]nn1)O,3.2354,59.77,-0.2278,0.0108,0.2386,0.108834,26.775,-412.021852,-412.014431,-412.013487,-412.053912,8
21170,Cc1cc([nH]n1)NC,3.2819,72.18,-0.1948,0.0451,0.2399,0.14344,30.2,-360.064072,-360.055712,-360.054767,-360.096868,8
21171,Cc1cc(on1)NC,3.719,69.81,-0.2029,0.0248,0.2277,0.130465,29.153,-379.923553,-379.915365,-379.914421,-379.956256,8
21172,CNc1cc(n[nH]1)N,3.1789,68.55,-0.1839,0.0504,0.2343,0.132702,30.037,-376.112673,-376.104513,-376.103568,-376.144973,8
21173,CNc1cc(no1)N,3.7942,66.13,-0.1985,0.0352,0.2337,0.119952,28.795,-395.972837,-395.964966,-395.964022,-396.004973,8
21174,CNc1cc(n[nH]1)O,3.2323,64.3,-0.1946,0.0442,0.2388,0.120444,28.744,-395.993474,-395.985652,-395.984708,-396.025505,8
21175,CNc1cc(no1)O,3.0386,61.88,-0.2063,0.0284,0.2347,0.107696,27.404,-415.852228,-415.844682,-415.843738,-415.884153,8
21176,CNc1ccnn1C,3.4429,71.84,-0.1961,0.0416,0.2377,0.143765,29.188,-360.056019,-360.047854,-360.04691,-360.088821,8
21177,CNc1cnn(c1)C,2.5033,73.23,-0.184,0.0295,0.2136,0.143577,29.312,-360.050309,-360.042015,-360.04107,-360.083722,8
21178,CNc1cn(nn1)C,4.0323,69.16,-0.1981,0.0099,0.208,0.131657,28.364,-376.095628,-376.087578,-376.086634,-376.128364,8
21179,CNc1cncnn1,4.1736,68.41,-0.2262,-0.059,0.1673,0.108911,25.399,-374.910648,-374.903466,-374.902522,-374.94261,8
21180,CNc1cnncn1,5.3723,67.96,-0.2257,-0.0478,0.1779,0.109287,25.247,-374.917455,-374.910325,-374.909381,-374.949246,8
21181,CNc1cnnn1C,5.6396,67.99,-0.2112,0.019,0.2302,0.131703,28.305,-376.093014,-376.085001,-376.084057,-376.12559,8
21182,CNc1cnnnn1,7.0611,64.52,-0.2425,-0.0715,0.171,0.095633,25.074,-390.911105,-390.903885,-390.902941,-390.943106,8
21183,Cc1c(c[nH]n1)NC,2.3182,71.54,-0.1857,0.0374,0.2231,0.143524,30.084,-360.059661,-360.051398,-360.050454,-360.09228,8
21184,CNc1c[nH]nc1N,1.6652,67.95,-0.1782,0.043,0.2212,0.132843,29.718,-376.10817,-376.100051,-376.099106,-376.14057,8
21185,CNc1c[nH]nc1O,1.7999,63.99,-0.1801,0.0382,0.2182,0.120137,28.969,-395.987117,-395.979096,-395.978152,-396.019507,8
21186,Cc1c(con1)NC,4.0076,67.51,-0.2069,0.0056,0.2126,0.130684,28.779,-379.91177,-379.903814,-379.90287,-379.944147,8
21187,CNc1conc1N,3.8007,64.0,-0.2056,0.0145,0.2201,0.120321,28.121,-395.961373,-395.953756,-395.952812,-395.993316,8
21188,CNc1conc1O,2.9472,60.22,-0.2054,0.009,0.2144,0.107745,27.2,-415.83917,-415.831735,-415.830791,-415.870987,8
21189,Cc1nc([nH]n1)NC,3.6789,68.0,-0.2096,0.0434,0.2529,0.132108,29.0,-376.135959,-376.127771,-376.126827,-376.168604,8
21190,Cc1nc(on1)NC,2.9722,64.88,-0.2281,0.0167,0.2447,0.1192,27.909,-395.997447,-395.989418,-395.988474,-396.030097,8
21191,CNc1[nH]nc(n1)N,3.4302,64.3,-0.1908,0.0517,0.2425,0.1215,28.815,-392.18707,-392.17912,-392.178176,-392.21918,8
21192,CNc1nc(no1)N,2.9499,61.22,-0.2138,0.0293,0.2431,0.108747,27.571,-412.049408,-412.041701,-412.040757,-412.0815,8
21193,CNc1[nH]nc(n1)O,4.7579,59.84,-0.2052,0.0439,0.2492,0.109238,27.446,-412.064901,-412.057281,-412.056337,-412.096765,8
21194,CNc1nc(no1)O,4.696,56.89,-0.2279,0.0198,0.2477,0.096394,26.195,-431.925215,-431.917781,-431.916837,-431.95718,8
21195,CNc1nccnn1,2.5174,68.49,-0.2228,-0.0567,0.1661,0.108954,25.405,-374.918944,-374.911644,-374.910699,-374.951628,8
21196,CNc1ncnn1C,3.8436,67.26,-0.212,0.0329,0.2449,0.132488,28.057,-376.125575,-376.117465,-376.116521,-376.158526,8
21197,CNc1ncnnn1,4.7118,63.79,-0.2392,-0.0722,0.1671,0.096865,24.536,-390.94945,-390.94229,-390.941346,-390.981734,8
21198,CNc1ccn(n1)C,1.4256,73.42,-0.1855,0.035,0.2205,0.143596,29.323,-360.05911,-360.050805,-360.049861,-360.092481,8
21199,CNc1ncn(n1)C,1.9283,68.95,-0.1972,0.0223,0.2195,0.132545,28.028,-376.126867,-376.118825,-376.117881,-376.159596,8
21200,CNc1cnn(n1)C,1.2335,69.54,-0.2005,0.0101,0.2106,0.132161,28.102,-376.102542,-376.094421,-376.093476,-376.135822,8
21201,CNc1nnn(n1)C,2.3499,65.44,-0.217,-0.0105,0.2064,0.120298,27.193,-392.147985,-392.140063,-392.139119,-392.180619,8
21202,CNc1[nH]c(=O)[nH]n1,4.1884,60.02,-0.2021,0.0461,0.2482,0.109035,27.542,-412.078984,-412.07124,-412.070296,-412.111129,8
21203,CNc1n[nH]c(=O)o1,3.9847,56.6,-0.2154,0.0371,0.2525,0.096407,26.323,-431.956172,-431.948595,-431.947651,-431.988321,8
21204,Cc1cc(n[nH]1)NC,1.8673,72.41,-0.1858,0.0358,0.2217,0.143409,30.111,-360.066793,-360.058273,-360.057328,-360.100604,8
21205,Cc1[nH]nc(n1)NC,1.8567,68.16,-0.1977,0.0288,0.2265,0.132102,28.902,-376.137588,-376.129298,-376.128353,-376.171006,8
21206,CNc1cc([nH]n1)N,2.8888,68.69,-0.1801,0.0486,0.2286,0.132561,30.043,-376.112088,-376.103797,-376.102853,-376.14477,8
21207,CNc1nc([nH]n1)N,2.2354,64.32,-0.1895,0.0454,0.2349,0.121436,28.82,-392.187521,-392.179553,-392.178609,-392.219606,8
21208,CNc1cc([nH]n1)O,2.3552,64.06,-0.1861,0.0538,0.2399,0.120085,28.999,-395.990515,-395.982501,-395.981557,-396.022909,8
21209,CNc1nc([nH]n1)O,1.19,59.74,-0.1979,0.0481,0.246,0.109253,27.405,-412.067563,-412.059972,-412.059028,-412.099359,8
21210,Cc1c[nH]nc1NC,1.5907,71.6,-0.1873,0.0415,0.2288,0.143542,30.188,-360.064582,-360.056204,-360.05526,-360.097327,8
21211,CNc1c(c[nH]n1)N,2.1758,68.14,-0.178,0.0437,0.2218,0.132705,29.899,-376.107465,-376.099174,-376.09823,-376.140099,8
21212,Cc1c(n[nH]n1)NC,1.4926,67.65,-0.2012,0.015,0.2162,0.131988,29.007,-376.109195,-376.100978,-376.100034,-376.141927,8
21213,CNc1c(n[nH]n1)N,1.1769,64.24,-0.1906,0.0193,0.2099,0.121232,28.675,-392.156299,-392.148186,-392.147242,-392.188833,8
21214,CNc1c(n[nH]n1)O,0.7791,60.44,-0.1941,0.0136,0.2077,0.108506,27.912,-412.033997,-412.026017,-412.025072,-412.066496,8
21215,CNC1=NOC(=N)N1,4.7246,61.94,-0.2131,0.034,0.2471,0.108208,27.432,-412.029642,-412.022067,-412.021123,-412.061515,8
21216,CNC1=NOC(=N)O1,3.9567,58.18,-0.2305,0.0279,0.2584,0.095657,26.024,-431.904606,-431.897242,-431.896297,-431.936487,8
21217,CNc1[nH]c(=O)on1,6.4921,56.54,-0.2342,0.0256,0.2598,0.096377,26.126,-431.936432,-431.929104,-431.92816,-431.968146,8
21218,CNc1noc(=O)o1,5.6403,53.04,-0.2485,0.0196,0.2681,0.083748,24.85,-451.812125,-451.804959,-451.804015,-451.843888,8
21219,Cc1cc(no1)NC,3.1775,68.85,-0.213,0.0092,0.2222,0.130587,28.827,-379.9223,-379.914128,-379.913184,-379.955345,8
21220,Cc1nc(no1)NC,1.7744,64.44,-0.2234,-0.0009,0.2225,0.119079,27.874,-395.99501,-395.986925,-395.985981,-396.028029,8
21221,CNc1cc(on1)N,3.2931,65.44,-0.2014,0.0307,0.2321,0.119888,28.712,-395.972302,-395.964448,-395.963504,-396.004543,8
21222,CNc1nc(on1)N,2.19,60.86,-0.2135,0.0276,0.2411,0.10867,27.646,-412.04967,-412.042029,-412.041084,-412.081512,8
21223,Cc1conc1NC,3.5463,67.61,-0.217,0.0129,0.2299,0.130813,28.851,-379.918201,-379.910149,-379.909205,-379.950672,8
21224,CNc1c(con1)N,3.7921,64.29,-0.2092,0.016,0.2252,0.120196,28.336,-395.961164,-395.953373,-395.952429,-395.993268,8
21225,Cc1c(non1)NC,4.8762,63.99,-0.2319,-0.0206,0.2113,0.118626,28.044,-395.946049,-395.938113,-395.937169,-395.978465,8
21226,CNc1c(non1)N,4.9055,60.68,-0.2262,-0.0134,0.2128,0.108293,27.359,-411.99426,-411.986717,-411.985773,-412.026105,8
21227,CNCc1ncno1,2.1816,63.1,-0.2352,-0.0246,0.2106,0.119992,25.933,-395.968091,-395.960574,-395.95963,-396.000988,8
21228,CNCc1nc[nH]n1,3.4361,65.19,-0.2167,0.008,0.2247,0.133442,26.935,-376.114084,-376.106498,-376.105554,-376.146899,8
21229,CNCc1ncon1,1.2516,62.97,-0.2274,-0.024,0.2034,0.119903,26.026,-395.965985,-395.958489,-395.957544,-395.998654,8
21230,CNCc1nnon1,3.1081,60.06,-0.2418,-0.0698,0.172,0.106866,25.654,-411.969305,-411.961824,-411.96088,-412.002031,8
21231,Cc1cn[nH]c1OC,2.7976,66.92,-0.2193,0.0329,0.2523,0.131088,28.594,-379.93198,-379.92377,-379.922825,-379.965427,8
21232,Cc1cnoc1OC,2.4468,64.69,-0.2196,0.0105,0.2301,0.118213,27.515,-399.791371,-399.783364,-399.78242,-399.824561,8
21233,Cc1c([nH]nn1)OC,4.7645,63.31,-0.224,0.0132,0.2372,0.119214,27.577,-395.969419,-395.961511,-395.960566,-396.002342,8
21234,Cc1c(onn1)OC,3.8842,61.89,-0.2325,-0.021,0.2116,0.105215,27.497,-415.835384,-415.827275,-415.826331,-415.868529,8
21235,Cc1c(cn[nH]1)OC,1.551,68.07,-0.2013,0.0257,0.227,0.131281,28.561,-379.932583,-379.924435,-379.923491,-379.965917,8
21236,Cc1c(nn[nH]1)OC,3.2501,64.62,-0.215,0.0021,0.2171,0.119369,27.467,-395.976527,-395.968597,-395.967652,-396.009367,8
21237,Cc1c(cno1)OC,3.1902,64.82,-0.2195,-0.0068,0.2127,0.118113,27.475,-399.784153,-399.77626,-399.775315,-399.817085,8
21238,Cc1c(nno1)OC,3.1968,61.61,-0.2312,-0.0344,0.1968,0.105795,26.815,-415.832166,-415.824333,-415.823389,-415.865038,8
21239,COc1c(cn[nH]1)N,2.1885,63.47,-0.2049,0.037,0.2419,0.120475,28.26,-395.975111,-395.967119,-395.966175,-396.008025,8
21240,COc1c(cno1)N,3.1424,61.19,-0.202,0.01,0.212,0.107295,27.277,-415.831351,-415.823494,-415.822549,-415.864169,8
21241,COc1c(nn[nH]1)N,3.6547,60.09,-0.2137,0.0108,0.2245,0.108514,27.135,-412.016264,-412.008543,-412.007599,-412.04878,8
21242,COc1c(nno1)N,2.7384,58.38,-0.2333,-0.0216,0.2116,0.093998,27.448,-431.87769,-431.869661,-431.868717,-431.910353,8
21243,COc1cn[nH]c1N,2.2275,64.09,-0.1943,0.0322,0.2264,0.12045,28.25,-395.976571,-395.968602,-395.967658,-396.009279,8
21244,COc1c([nH]nn1)N,3.4866,60.72,-0.2067,0.0076,0.2143,0.108472,27.18,-412.019508,-412.011711,-412.010767,-412.052063,8
21245,COc1cnoc1N,3.3957,60.85,-0.2091,0.0089,0.218,0.107063,27.386,-415.831788,-415.824067,-415.823123,-415.864386,8
21246,COc1c(onn1)N,4.0974,58.78,-0.2047,-0.0189,0.1859,0.094639,27.065,-431.879635,-431.871933,-431.870989,-431.912364,8
21247,COc1c(cn[nH]1)O,3.6121,59.75,-0.2088,0.0257,0.2345,0.107611,27.479,-415.850186,-415.842396,-415.841452,-415.882887,8
21248,COc1c(nno1)O,2.6157,54.84,-0.219,-0.0278,0.1912,0.082132,25.894,-451.752171,-451.744667,-451.743722,-451.784379,8
21249,COc1cn[nH]c1O,2.1703,59.84,-0.1941,0.0371,0.2312,0.107894,27.426,-415.85376,-415.846061,-415.845116,-415.886296,8
21250,COc1c([nH]nn1)O,3.0748,56.66,-0.2072,0.0093,0.2166,0.095895,26.348,-431.895237,-431.887727,-431.886783,-431.927479,8
21251,Cc1cc([nH]n1)OC,2.7954,68.34,-0.2095,0.0462,0.2557,0.130878,28.944,-379.935535,-379.927393,-379.926449,-379.968307,8
21252,Cc1cc(on1)OC,1.9444,65.17,-0.2252,0.0155,0.2407,0.118105,27.654,-399.796229,-399.788361,-399.787417,-399.828744,8
21253,COc1cc(n[nH]1)N,2.6866,64.11,-0.1932,0.0534,0.2466,0.120353,28.701,-395.988312,-395.98042,-395.979475,-396.020436,8
21254,COc1cc(no1)N,1.9634,61.57,-0.2183,0.027,0.2453,0.107572,27.315,-415.845957,-415.838399,-415.837455,-415.877922,8
21255,COc1cc(n[nH]1)O,2.3729,59.87,-0.2079,0.0473,0.2552,0.108029,27.443,-415.869018,-415.861433,-415.860489,-415.900927,8
21256,COc1cc(no1)O,1.5576,57.39,-0.229,0.019,0.248,0.09533,25.868,-435.724761,-435.717545,-435.7166,-435.756504,8
21257,Cn1c(ccn1)OC,2.9766,67.72,-0.2115,0.0399,0.2515,0.131349,27.961,-379.93153,-379.923482,-379.922538,-379.964836,8
21258,Cn1cc(cn1)OC,1.0359,68.94,-0.2046,0.0242,0.2288,0.131166,28.0,-379.924746,-379.916716,-379.915772,-379.958038,8
21259,Cn1cc(nn1)OC,2.9269,65.18,-0.2196,0.0022,0.2218,0.119348,27.02,-395.969985,-395.962199,-395.961255,-396.002485,8
21260,COc1cncnn1,2.1923,62.76,-0.2389,-0.0695,0.1694,0.096941,23.688,-394.785083,-394.778456,-394.777512,-394.816076,8
21261,COc1cnncn1,3.9531,62.53,-0.24,-0.0585,0.1815,0.097121,23.602,-394.790538,-394.783906,-394.782962,-394.821568,8
21262,Cn1c(cnn1)OC,4.8582,63.83,-0.2296,0.0153,0.2449,0.11937,27.005,-395.967062,-395.95923,-395.958285,-395.999743,8
21263,COc1cnnnn1,4.9722,59.06,-0.2591,-0.0843,0.1747,0.083473,23.5,-410.782488,-410.775771,-410.774827,-410.813662,8
21264,Cc1c(c[nH]n1)OC,2.9457,67.59,-0.2057,0.0318,0.2375,0.13111,28.839,-379.93358,-379.925522,-379.924578,-379.966162,8
21265,COc1c[nH]nc1N,2.7156,64.07,-0.1859,0.039,0.2249,0.12011,28.899,-395.980703,-395.972683,-395.971739,-396.013046,8
21266,COc1c[nH]nc1O,2.9229,60.06,-0.199,0.032,0.231,0.107754,27.631,-415.857931,-415.850248,-415.849304,-415.889967,8
21267,Cc1c(con1)OC,3.5602,63.63,-0.2294,-0.0003,0.2291,0.118266,27.512,-399.784835,-399.777106,-399.776162,-399.817095,8
21268,COc1conc1N,3.8111,60.17,-0.2192,0.0109,0.2301,0.107607,27.301,-415.833484,-415.826002,-415.825058,-415.865298,8
21269,COc1conc1O,2.4967,56.32,-0.2306,0.0019,0.2326,0.095334,25.835,-435.709031,-435.701904,-435.70096,-435.740576,8
21270,Cc1nc(on1)OC,1.6151,60.33,-0.2574,0.0032,0.2606,0.106868,26.333,-415.865407,-415.857792,-415.856848,-415.897598,8
21271,COc1[nH]nc(n1)N,1.9078,59.64,-0.202,0.0452,0.2472,0.109261,27.338,-412.062993,-412.055362,-412.054418,-412.094935,8
21272,COc1nc(no1)N,1.2691,56.76,-0.2318,0.0165,0.2483,0.096397,26.03,-431.917927,-431.910627,-431.909682,-431.949566,8
21273,COc1nc(no1)O,2.9353,52.53,-0.2524,0.0052,0.2576,0.084091,24.572,-451.793239,-451.786242,-451.785298,-451.824707,8
21274,COc1nccnn1,0.7435,62.93,-0.2373,-0.0709,0.1664,0.097013,23.565,-394.788137,-394.781563,-394.780619,-394.819065,8
21275,Cn1c(ncn1)OC,2.6729,63.23,-0.232,0.0276,0.2596,0.120259,26.658,-396.002169,-395.994299,-395.993355,-396.035147,8
21276,COc1ncnnn1,2.5155,58.47,-0.2544,-0.0887,0.1657,0.084594,22.942,-410.815978,-410.80939,-410.808446,-410.847031,8
21277,Cn1ccc(n1)OC,1.9955,68.54,-0.2084,0.0311,0.2394,0.131276,28.002,-379.935454,-379.927467,-379.926523,-379.968443,8
21278,Cn1cnc(n1)OC,2.6809,64.36,-0.2246,0.0135,0.2381,0.120156,26.641,-395.999866,-395.992138,-395.991193,-396.032311,8
21279,Cn1ncc(n1)OC,1.5328,64.78,-0.2239,0.0048,0.2287,0.119795,26.756,-395.977389,-395.969562,-395.968618,-396.010461,8
21280,Cn1nc(nn1)OC,1.1102,60.95,-0.2492,-0.0202,0.229,0.108,25.697,-412.019782,-412.012218,-412.011274,-412.052076,8
21281,COC1=NNC(=N)N1,2.5649,61.22,-0.1944,0.049,0.2434,0.108664,27.346,-412.043696,-412.036142,-412.035197,-412.07553,8
21282,COc1[nH]c(=O)[nH]n1,3.6185,55.85,-0.2143,0.0472,0.2615,0.096631,26.217,-431.95481,-431.947297,-431.946353,-431.986876,8
21283,Cc1cc(n[nH]1)OC,2.1623,68.28,-0.2105,0.0321,0.2426,0.130989,28.877,-379.943588,-379.935331,-379.934387,-379.977172,8
21284,Cc1[nH]nc(n1)OC,3.1055,63.8,-0.227,0.0206,0.2477,0.119843,27.362,-396.010361,-396.002437,-396.001493,-396.043517,8
21285,COc1cc([nH]n1)N,2.7069,64.62,-0.2005,0.0451,0.2456,0.120232,28.768,-395.989218,-395.981246,-395.980302,-396.021368,8
21286,COc1nc([nH]n1)N,3.3948,60.08,-0.2118,0.0381,0.2499,0.109153,27.331,-412.060653,-412.053046,-412.052102,-412.092397,8
21287,Cc1c[nH]nc1OC,1.5876,67.51,-0.2089,0.0354,0.2443,0.131228,28.842,-379.940922,-379.932776,-379.931832,-379.973636,8
21288,COc1c(c[nH]n1)N,1.6068,64.08,-0.1855,0.0367,0.2223,0.120121,28.893,-395.982884,-395.974702,-395.973758,-396.015532,8
21289,COc1c(c[nH]n1)O,0.8943,59.92,-0.1986,0.0331,0.2317,0.107741,27.831,-415.860179,-415.852341,-415.851397,-415.892407,8
21290,Cc1c(n[nH]n1)OC,1.005,63.61,-0.224,0.0081,0.2321,0.119654,27.643,-395.984047,-395.976083,-395.975138,-396.016715,8
21291,COc1c(n[nH]n1)N,1.2464,60.33,-0.1988,0.0143,0.2131,0.108552,27.76,-412.030258,-412.022272,-412.021328,-412.062763,8
21292,COc1c(n[nH]n1)O,1.1354,56.36,-0.2134,0.0071,0.2205,0.09613,26.522,-431.906054,-431.898377,-431.897433,-431.93832,8
21293,COC1=NOC(=N)O1,3.3711,54.08,-0.2478,0.0188,0.2666,0.083469,24.399,-451.774488,-451.767536,-451.766592,-451.805982,8
21294,COc1[nH]c(=O)on1,5.3829,52.55,-0.2497,0.0211,0.2708,0.08407,24.689,-451.810975,-451.803944,-451.802999,-451.842504,8
21295,COc1noc(=O)o1,4.7537,49.04,-0.2742,0.0089,0.283,0.071607,23.184,-471.68181,-471.675075,-471.674131,-471.713159,8
21296,Cc1cc(no1)OC,1.7701,64.83,-0.2432,0.0047,0.2479,0.118305,27.48,-399.798014,-399.790212,-399.789267,-399.83042,8
21297,Cc1nc(no1)OC,0.5977,60.18,-0.2574,-0.0112,0.2462,0.106862,26.243,-415.865819,-415.858143,-415.857199,-415.898496,8
21298,COc1cc(on1)N,2.5287,61.48,-0.2153,0.0272,0.2425,0.107562,27.41,-415.84819,-415.840676,-415.839732,-415.87987,8
21299,COc1nc(on1)N,1.8972,56.71,-0.2358,0.0183,0.2541,0.096406,26.103,-431.921005,-431.913749,-431.912805,-431.952454,8
21300,Cc1conc1OC,2.0583,63.6,-0.2464,0.0054,0.2518,0.118589,27.374,-399.792857,-399.785102,-399.784158,-399.825165,8
21301,COc1c(con1)N,2.8182,60.35,-0.21,0.0097,0.2198,0.107651,27.311,-415.834928,-415.827312,-415.826368,-415.866907,8
21302,Cc1c(non1)OC,3.574,60.03,-0.2623,-0.0288,0.2335,0.106345,26.581,-415.81933,-415.811701,-415.810757,-415.851552,8
21303,COc1c(non1)N,4.2512,56.77,-0.236,-0.0181,0.2179,0.095641,26.44,-431.867258,-431.859886,-431.858942,-431.898963,8
21304,COCc1ccn[nH]1,3.5653,67.56,-0.2316,0.0267,0.2583,0.132136,27.06,-379.92877,-379.921045,-379.920101,-379.961847,8
21305,COCc1ccno1,3.1795,64.03,-0.2523,-0.0078,0.2445,0.118523,26.275,-399.778965,-399.771278,-399.770334,-399.812418,8
21306,COCc1cnn[nH]1,5.6789,63.71,-0.2505,0.0011,0.2516,0.119628,26.255,-395.961333,-395.953606,-395.952662,-395.995437,8
21307,COCc1cnno1,4.6257,60.68,-0.2688,-0.0361,0.2327,0.105943,25.925,-415.820796,-415.813147,-415.812203,-415.853854,8
21308,COCc1c[nH]nc1,1.9987,67.03,-0.2319,0.0284,0.2603,0.131907,27.221,-379.925764,-379.917911,-379.916967,-379.959907,8
21309,COCc1c[nH]nn1,3.522,63.39,-0.2486,0.0028,0.2515,0.119716,26.276,-395.964518,-395.956844,-395.9559,-395.997992,8
21310,COCc1cnoc1,3.9513,63.28,-0.2536,-0.0074,0.2462,0.118759,26.166,-399.77559,-399.767961,-399.767017,-399.808789,8
21311,COCc1conn1,3.9847,59.9,-0.2667,-0.0369,0.2298,0.106199,25.697,-415.819195,-415.811615,-415.810671,-415.852298,8
21312,COCc1[nH]ncn1,3.6593,62.78,-0.2547,0.0166,0.2714,0.120708,25.856,-395.993461,-395.98588,-395.984936,-396.02665,8
21313,COCc1ncno1,2.6375,59.86,-0.2751,-0.0308,0.2443,0.107287,24.985,-415.84114,-415.833706,-415.832762,-415.874209,8
21314,COCc1cc[nH]n1,1.4335,67.62,-0.241,0.0246,0.2656,0.131858,27.284,-379.927819,-379.920071,-379.919127,-379.960953,8
21315,COCc1nc[nH]n1,2.2211,63.52,-0.251,0.0066,0.2577,0.120463,25.955,-395.988737,-395.981183,-395.980239,-396.021735,8
21316,COCc1cn[nH]n1,1.3471,63.19,-0.2554,-0.0022,0.2532,0.120422,25.993,-395.969314,-395.961696,-395.960752,-396.002795,8
21317,COCc1ccon1,2.6136,63.63,-0.262,-0.0095,0.2525,0.118773,26.212,-399.778053,-399.770508,-399.769564,-399.810918,8
21318,COCc1ncon1,1.2358,59.53,-0.2664,-0.0284,0.238,0.107339,24.996,-415.840236,-415.832861,-415.831917,-415.872957,8
21319,COCc1cnon1,4.2018,59.71,-0.2775,-0.044,0.2334,0.106617,25.329,-415.802122,-415.794642,-415.793698,-415.835263,8
21320,COCc1nnon1,2.2923,55.73,-0.2811,-0.0772,0.2039,0.094438,24.684,-431.843426,-431.836092,-431.835147,-431.876309,8
21321,c1c(nncn1)C#N,3.4209,61.36,-0.2695,-0.1084,0.1611,0.062434,20.79,-372.512005,-372.506124,-372.50518,-372.542237,8
21322,c1c(ncnn1)C#N,1.1057,61.26,-0.2694,-0.1184,0.151,0.062463,20.753,-372.511464,-372.50558,-372.504636,-372.541724,8
21323,c1c(nnnn1)C#N,2.3001,57.66,-0.2895,-0.1366,0.1529,0.048552,20.81,-388.501028,-388.494972,-388.494028,-388.531571,8
21324,c1cnnc(n1)C#N,5.4057,61.34,-0.2694,-0.1043,0.1652,0.062332,20.787,-372.510103,-372.504245,-372.503301,-372.540299,8
21325,c1nc(nnn1)C#N,3.0601,56.88,-0.2885,-0.1329,0.1556,0.049541,20.332,-388.530284,-388.524364,-388.52342,-388.560637,8
21326,c1cn[nH]c1CC#N,3.477,63.23,-0.2523,0.0087,0.261,0.098078,24.187,-357.677877,-357.671008,-357.670064,-357.711234,8
21327,c1cnoc1CC#N,0.6782,59.72,-0.2756,-0.0298,0.2458,0.08476,23.313,-377.528708,-377.522036,-377.521092,-377.560612,8
21328,c1c([nH]nn1)CC#N,3.7185,59.43,-0.2718,-0.0144,0.2574,0.085913,23.186,-373.711965,-373.70525,-373.704306,-373.744776,8
21329,c1c(onn1)CC#N,4.449,56.77,-0.2968,-0.0602,0.2366,0.072288,22.85,-393.56648,-393.559833,-393.558888,-393.59844,8
21330,c1c(cn[nH]1)CC#N,1.8108,62.67,-0.255,0.0075,0.2626,0.098189,24.24,-357.677693,-357.670853,-357.669909,-357.709972,8
21331,c1c(nn[nH]1)CC#N,2.256,59.08,-0.2732,-0.0176,0.2556,0.085913,23.291,-373.715897,-373.709224,-373.70828,-373.747982,8
21332,c1c(con1)CC#N,3.8542,59.34,-0.2806,-0.0302,0.2504,0.084983,23.225,-377.524405,-377.517745,-377.5168,-377.556575,8
21333,c1c(nno1)CC#N,0.8884,55.62,-0.2933,-0.0573,0.236,0.072311,22.765,-393.568277,-393.561676,-393.560732,-393.600102,8
21334,c1nc([nH]n1)CC#N,1.45,58.67,-0.2772,-0.0068,0.2705,0.086673,22.944,-373.741645,-373.735025,-373.734081,-373.773596,8
21335,c1nc(on1)CC#N,3.5817,55.65,-0.3124,-0.0495,0.2629,0.073381,22.109,-393.589944,-393.583438,-393.582494,-393.622005,8
21336,c1c[nH]nc1CC#N,4.8974,63.23,-0.2602,0.005,0.2652,0.098096,24.32,-357.680579,-357.67377,-357.672826,-357.712766,8
21337,c1conc1CC#N,2.9641,59.43,-0.2822,-0.0298,0.2524,0.0849,23.284,-377.5285,-377.521876,-377.520932,-377.560396,8
21338,c1nc(no1)CC#N,3.5567,55.27,-0.3172,-0.0474,0.2697,0.073488,22.083,-393.590734,-393.584289,-393.583344,-393.622398,8
21339,c1c(non1)CC#N,2.4341,55.63,-0.3257,-0.065,0.2607,0.0727,22.402,-393.549993,-393.543459,-393.542515,-393.582047,8
21340,C(C#N)c1nnon1,3.327,52.36,-0.3429,-0.0929,0.25,0.060309,21.793,-409.591188,-409.584735,-409.58379,-409.623002,8
21341,c1cnn(c1)CC#N,2.4712,64.03,-0.259,-0.001,0.2579,0.097762,23.795,-357.66729,-357.660516,-357.659571,-357.699919,8
21342,c1cn(nn1)CC#N,2.9891,60.2,-0.2777,-0.0238,0.2539,0.085655,22.872,-373.70206,-373.695456,-373.694512,-373.734047,8
21343,c1ncn(n1)CC#N,3.4624,59.36,-0.2844,-0.0194,0.265,0.086482,22.538,-373.726742,-373.720166,-373.719221,-373.758815,8
21344,c1nncn1CC#N,5.0385,59.12,-0.2679,-0.0174,0.2505,0.085774,22.935,-373.713727,-373.707049,-373.706105,-373.74609,8
21345,c1nnnn1CC#N,3.762,55.82,-0.3014,-0.039,0.2624,0.073556,21.939,-389.740401,-389.733867,-389.732923,-389.772769,8
21346,c1cnn(n1)CC#N,3.4886,60.16,-0.2836,-0.0277,0.2559,0.086345,22.559,-373.709126,-373.702566,-373.701622,-373.741142,8
21347,c1nnn(n1)CC#N,2.9651,56.2,-0.31,-0.0504,0.2596,0.074165,21.648,-389.745661,-389.73924,-389.738295,-389.777451,8
21348,C(C#N)n1nnnn1,4.1157,52.5,-0.3394,-0.0731,0.2663,0.0612,21.089,-405.76353,-405.757139,-405.756195,-405.795551,8
21349,c1c2c([nH]cn2)n[nH]1,1.3887,61.35,-0.2157,-0.0033,0.2125,0.08899,21.374,-373.726304,-373.720901,-373.719957,-373.755521,8
21350,c1c2c([nH]nn2)n[nH]1,3.5268,58.06,-0.2387,-0.0384,0.2003,0.076723,20.322,-389.736939,-389.731729,-389.730785,-389.766056,8
21351,c1c2c(n[nH]1)onn2,5.1214,55.12,-0.2632,-0.0664,0.1968,0.063012,20.007,-409.59584,-409.590584,-409.58964,-409.625042,8
21352,c1c2c(nc[nH]2)n[nH]1,5.3453,61.48,-0.2177,-0.0046,0.2131,0.088859,21.498,-373.724017,-373.718559,-373.717615,-373.75328,8
21353,c1c2c(c[nH]1)nn[nH]2,5.2913,62.74,-0.2005,-0.0192,0.1814,0.087897,22.04,-373.696899,-373.691343,-373.690399,-373.726225,8
21354,c1c2c(c[nH]1)onn2,5.6282,59.48,-0.2225,-0.0476,0.1748,0.07459,21.318,-393.557623,-393.552206,-393.551262,-393.586874,8
21355,c1c2c(n[nH]1)nno2,4.7699,55.46,-0.2536,-0.0695,0.1841,0.062881,20.114,-409.593405,-409.588115,-409.587171,-409.622637,8
21356,c1c[nH]c2c1[nH]nc2,2.6588,65.47,-0.2014,0.0129,0.2143,0.100352,22.859,-357.670079,-357.664327,-357.663383,-357.69956,8
21357,c1c[nH]c2c1onc2,4.8924,61.99,-0.22,-0.0135,0.2065,0.087396,21.485,-377.520764,-377.515322,-377.514378,-377.550081,8
21358,c1c[nH]c2c1[nH]nn2,3.9131,61.84,-0.2179,-0.0099,0.2079,0.088264,21.713,-373.706664,-373.701168,-373.700224,-373.735963,8
21359,c1c[nH]c2c1onn2,5.0884,59.04,-0.2352,-0.0424,0.1928,0.074644,21.191,-393.56253,-393.557075,-393.556131,-393.591841,8
21360,c1c[nH]c2c1cn[nH]2,3.8066,64.65,-0.1989,0.0257,0.2246,0.099762,23.32,-357.665928,-357.659906,-357.658962,-357.695713,8
21361,c1c[nH]c2c1nn[nH]2,5.9818,61.27,-0.2142,0.0001,0.2143,0.087591,22.26,-373.698851,-373.693119,-373.692175,-373.728371,8
21362,c1c[nH]c2c1cno2,3.6123,60.96,-0.217,-0.0003,0.2166,0.087163,21.658,-377.520646,-377.515168,-377.514224,-377.549981,8
21363,N1C=CC2=C1ON=N2,4.0274,66.42,-0.2015,-0.0678,0.1337,0.073112,23.759,-393.601837,-393.595327,-393.594383,-393.632626,8
21364,c1cn2cnnc2[nH]1,6.0599,60.27,-0.2147,0.0049,0.2196,0.087729,21.496,-373.719115,-373.713605,-373.712661,-373.748474,8
21365,c1cn2c([nH]1)ncn2,4.256,60.2,-0.2246,0.0124,0.237,0.08858,20.94,-373.732806,-373.727447,-373.726503,-373.762037,8
21366,c1cn2c([nH]1)nnn2,6.9887,56.62,-0.2434,-0.016,0.2275,0.075763,20.266,-389.744309,-389.739047,-389.738103,-389.773489,8
21367,c1c2c([nH]n1)nc[nH]2,3.0211,60.96,-0.2197,-0.0013,0.2184,0.089197,21.241,-373.727769,-373.722354,-373.72141,-373.757031,8
21368,c1[nH]c2c(n1)[nH]nn2,2.9972,57.25,-0.2359,-0.0239,0.212,0.076981,20.159,-389.760779,-389.755583,-389.754639,-389.789897,8
21369,c1[nH]c2c(n1)onn2,5.3802,54.42,-0.2517,-0.0567,0.195,0.06318,19.827,-409.614632,-409.609409,-409.608465,-409.64381,8
21370,c1c2c([nH]cn2)[nH]n1,5.0688,60.61,-0.218,0.0107,0.2287,0.088518,21.779,-373.720124,-373.71446,-373.713515,-373.749627,8
21371,c1[nH]c2c(n1)nn[nH]2,7.3658,57.23,-0.2329,-0.0141,0.2188,0.076206,20.787,-389.752611,-389.747197,-389.746253,-389.781903,8
21372,c1c2c([nH]cn2)no1,2.8529,57.61,-0.2353,-0.0348,0.2005,0.075762,20.246,-393.573283,-393.568098,-393.567154,-393.602404,8
21373,c1[nH]c2c(n1)n[nH]n2,3.5133,57.16,-0.2449,-0.0281,0.2168,0.077373,20.126,-389.764117,-389.758908,-389.757964,-389.793225,8
21374,c1c2c(nc[nH]2)no1,6.3662,57.62,-0.2365,-0.037,0.1995,0.075647,20.372,-393.570228,-393.564977,-393.564033,-393.599408,8
21375,c1[nH]c2c(n1)non2,5.7129,53.8,-0.2738,-0.0676,0.2062,0.063527,19.402,-409.594958,-409.589907,-409.588962,-409.623997,8
21376,c1cn2c(n1)[nH]cn2,2.9309,60.57,-0.213,0.0031,0.216,0.088427,20.968,-373.726007,-373.720669,-373.719725,-373.755213,8
21377,c1[nH]c2nncn2n1,5.3603,56.27,-0.24,-0.0172,0.2228,0.076398,19.943,-389.755798,-389.750605,-389.749661,-389.784946,8
21378,c1[nH]c2ncnn2n1,4.7734,56.14,-0.2537,-0.0105,0.2431,0.077156,19.432,-389.768221,-389.763148,-389.762204,-389.797278,8
21379,c1[nH]c2nnnn2n1,7.1018,52.61,-0.2753,-0.0364,0.2389,0.064224,18.837,-405.777661,-405.772665,-405.771721,-405.806683,8
21380,c1nc2c(o1)n[nH]n2,1.0849,52.81,-0.2655,-0.0463,0.2193,0.064901,18.611,-409.628674,-409.623779,-409.622835,-409.657618,8
21381,c1coc2c1[nH]nc2,2.5751,61.23,-0.2193,-0.0066,0.2127,0.088099,21.066,-377.535303,-377.529972,-377.529028,-377.564535,8
21382,c1c2c(cn[nH]2)[nH]n1,0.0005,60.98,-0.2261,-0.0129,0.2132,0.089037,21.439,-373.705404,-373.699893,-373.698948,-373.734759,8
21383,c1c2c(cn[nH]2)on1,2.9526,57.4,-0.2541,-0.0393,0.2148,0.076037,20.069,-393.553724,-393.548529,-393.547585,-393.582908,8
21384,c1c2c([nH]n1)nco2,0.931,56.83,-0.2381,-0.0236,0.2145,0.076712,19.719,-393.592389,-393.587279,-393.586335,-393.621501,8
21385,c1c2c([nH]n1)nno2,2.412,54.41,-0.2664,-0.0688,0.1976,0.06324,19.775,-409.59246,-409.587259,-409.586315,-409.62163,8
21386,c1c2cn[nH]c2[nH]n1,2.3663,60.32,-0.2308,0.0013,0.2321,0.088595,21.785,-373.703881,-373.698171,-373.697227,-373.733447,8
21387,c1c2c([nH]n1)[nH]nn2,4.5115,57.08,-0.25,-0.0243,0.2257,0.07628,20.81,-389.734638,-389.729179,-389.728235,-389.763987,8
21388,c1coc2c1cn[nH]2,1.7521,60.32,-0.2176,0.009,0.2266,0.087807,21.284,-377.533665,-377.528259,-377.527315,-377.562959,8
21389,c1cn2cn[nH]c2n1,1.8035,60.56,-0.2122,-0.001,0.2113,0.088352,21.1,-373.725805,-373.720385,-373.719441,-373.755095,8
21390,c1n[nH]c2n1cnn2,3.951,56.25,-0.2344,-0.0237,0.2108,0.076194,20.161,-389.754143,-389.748837,-389.747893,-389.783411,8
21391,c1nc2[nH]ncn2n1,1.6957,56.18,-0.2479,-0.015,0.2329,0.077172,19.502,-389.769144,-389.764024,-389.76308,-389.79825,8
21392,c1n[nH]c2n1nnn2,4.4321,52.61,-0.2675,-0.0446,0.2229,0.064126,18.991,-405.777157,-405.772088,-405.771144,-405.806252,8
21393,c12c(nn[nH]1)nn[nH]2,6.5394,53.85,-0.2664,-0.0481,0.2183,0.063813,19.907,-405.764528,-405.759283,-405.758339,-405.793707,8
21394,c1cn2c(n1)[nH]nn2,0.6669,57.44,-0.2326,-0.0358,0.1968,0.076037,20.023,-389.740844,-389.735657,-389.734713,-389.769962,8
21395,c1nnc2n1nn[nH]2,2.5774,53.07,-0.2594,-0.0583,0.2011,0.063788,19.148,-405.766982,-405.761896,-405.760952,-405.796082,8
21396,c1nc2[nH]nnn2n1,3.0172,52.99,-0.2741,-0.0506,0.2235,0.064656,18.544,-405.781165,-405.776232,-405.775287,-405.810142,8
21397,N=C1N=CN=NC=N1,2.6405,59.84,-0.2493,-0.1302,0.119,0.073265,22.052,-389.702476,-389.696474,-389.69553,-389.732594,8
21398,N=C1NC(=N)C=NO1,2.016,62.5,-0.2577,-0.0746,0.183,0.085494,23.98,-410.823556,-410.817126,-410.816182,-410.854434,8
21399,N=C1NC(=N)N=NO1,0.4344,59.88,-0.2686,-0.1032,0.1654,0.072382,23.888,-426.85905,-426.852461,-426.851517,-426.890329,8
21400,N=C1NC(=NO1)C#C,3.6485,63.25,-0.2326,-0.0517,0.1809,0.071917,24.97,-393.535287,-393.528521,-393.527576,-393.566227,8
21401,N=C1NC(=NO1)C#N,1.8013,57.47,-0.2568,-0.08,0.1768,0.06132,23.081,-409.631512,-409.62507,-409.624126,-409.662279,8
21402,N=C1NC(=O)C=NO1,0.4888,56.64,-0.2741,-0.0856,0.1885,0.073172,23.001,-430.722352,-430.716084,-430.71514,-430.753099,8
21403,N=C1NC(=O)N=NO1,1.3691,54.21,-0.2863,-0.114,0.1723,0.059717,23.285,-446.755759,-446.749156,-446.748212,-446.787098,8
21404,N=C1NC(=O)NN=C1,2.3076,60.79,-0.2539,-0.0624,0.1915,0.087208,23.509,-410.883197,-410.876928,-410.875984,-410.91377,8
21405,N=C1NC(=O)NN=N1,1.0489,57.31,-0.273,-0.0862,0.1867,0.074512,22.82,-426.909328,-426.903066,-426.902122,-426.940189,8
21406,N=C1NC(=O)ON=C1,3.5832,56.77,-0.2862,-0.083,0.2032,0.073601,22.735,-430.728052,-430.721874,-430.72093,-430.758657,8
21407,N=C1NC(=O)ON=N1,2.4237,54.01,-0.2997,-0.1124,0.1872,0.060418,22.687,-446.762348,-446.755988,-446.755043,-446.793388,8
21408,N=C1NC(C=O)=NO1,3.1569,56.94,-0.2459,-0.0984,0.1475,0.071748,23.965,-430.706296,-430.699487,-430.698543,-430.737646,8
21409,N=C1NC=NN1C=O,6.4929,59.91,-0.2277,-0.0312,0.1965,0.085364,24.182,-410.864528,-410.857836,-410.856892,-410.895533,8
21410,N=C1NC=NNC1=N,4.1639,66.36,-0.2143,-0.0255,0.1888,0.098644,25.07,-390.958302,-390.951658,-390.950714,-390.989325,8
21411,N=C1NC=NNC1=O,5.3512,61.06,-0.2313,-0.0378,0.1935,0.086834,23.781,-410.863811,-410.857463,-410.856519,-410.894448,8
21412,N=C1NC=NOC1=N,2.5692,61.18,-0.2486,-0.0495,0.1991,0.085816,23.884,-410.821531,-410.815086,-410.814142,-410.852414,8
21413,N=C1NC=NOC1=O,4.3374,56.24,-0.2626,-0.0654,0.1973,0.073645,22.896,-430.719672,-430.713426,-430.712481,-430.750293,8
21414,N=C1NN=C(N1)C#N,2.9857,62.44,-0.2253,-0.0581,0.1673,0.07422,24.409,-389.777793,-389.771024,-389.77008,-389.808797,8
21415,N=C1NN=CC(=O)N1,3.1488,60.71,-0.2482,-0.0649,0.1834,0.086764,23.876,-410.874458,-410.868096,-410.867152,-410.905101,8
21416,N=C1NN=CC(=O)O1,1.9907,57.67,-0.2599,-0.0833,0.1766,0.073666,22.86,-430.743841,-430.737576,-430.736632,-430.774644,8
21417,N=C1NN=CN1C=O,2.9468,59.1,-0.2262,-0.0452,0.181,0.085249,24.353,-410.867058,-410.860127,-410.859183,-410.898573,8
21418,N=C1NN=CNC1=O,4.1659,61.22,-0.2261,-0.0401,0.186,0.086691,23.891,-410.863551,-410.857148,-410.856204,-410.894307,8
21419,N=C1NN=NC(=N)N1,2.9121,63.18,-0.2573,-0.0774,0.1798,0.086354,24.206,-407.001711,-406.995166,-406.994221,-407.032827,8
21420,N=C1NN=NC(=O)N1,4.46,57.09,-0.2696,-0.0879,0.1816,0.0741,23.115,-426.898652,-426.892342,-426.891398,-426.929466,8
21421,N=C1NN=NC(=O)O1,3.243,53.82,-0.2893,-0.106,0.1833,0.061051,22.012,-446.767404,-446.761197,-446.760253,-446.798442,8
21422,N=C1NN=NN1C=O,4.8996,56.33,-0.2517,-0.0646,0.1871,0.072697,23.506,-426.878733,-426.872054,-426.87111,-426.909816,8
21423,N=C1NN=NNC1=N,1.809,63.27,-0.2419,-0.04,0.2019,0.085953,24.289,-406.966498,-406.959911,-406.958967,-406.99765,8
21424,N=C1NN=NNC1=O,2.8232,57.99,-0.2573,-0.0559,0.2013,0.073994,23.108,-426.86978,-426.86346,-426.862516,-426.900551,8
21425,N=C1OC(=O)NN=C1,1.6055,57.24,-0.2698,-0.0757,0.1941,0.073944,22.63,-430.750224,-430.744015,-430.743071,-430.780934,8
21426,N=C1OC(=O)NN=N1,2.8532,53.79,-0.2932,-0.1042,0.189,0.061258,21.836,-446.771668,-446.765412,-446.764468,-446.803669,8
21427,N=C1OC(=O)ON=C1,2.6095,53.08,-0.3116,-0.0958,0.2158,0.060237,21.868,-450.594118,-450.587979,-450.587035,-450.624914,8
21428,N=C1OC(=O)ON=N1,2.9986,50.57,-0.3201,-0.13,0.1902,0.046864,21.926,-466.623743,-466.617262,-466.616318,-466.656514,8
21429,N=C1OC=NN1C=O,4.0,55.82,-0.2528,-0.0438,0.209,0.072975,22.584,-430.738041,-430.731698,-430.730754,-430.768866,8
21430,N=C1OC=NOC1=N,2.9771,57.28,-0.2737,-0.064,0.2098,0.072266,22.968,-430.679574,-430.67316,-430.672215,-430.71098,8
21431,N=C1OC=NOC1=O,4.6465,52.11,-0.2926,-0.081,0.2116,0.060182,22.038,-450.577594,-450.571381,-450.570436,-450.608552,8
21432,N=C1ON=C(O1)C#C,2.4823,59.63,-0.2595,-0.0665,0.193,0.059464,23.325,-413.403604,-413.397192,-413.396248,-413.434307,8
21433,N=C1ON=C(O1)C#N,1.8842,53.81,-0.2872,-0.0964,0.1908,0.048795,21.512,-429.496954,-429.490856,-429.489912,-429.527486,8
21434,N=C1ON=C(O1)C=O,1.0488,52.92,-0.2763,-0.1104,0.1659,0.059374,22.355,-450.576123,-450.569679,-450.568735,-450.607185,8
21435,N=C1ON=C2CCN12,4.3296,61.63,-0.2257,-0.0017,0.224,0.097226,23.26,-394.733078,-394.726842,-394.725898,-394.763659,8
21436,N=C1ON=CC(=O)O1,2.4557,52.98,-0.2958,-0.1052,0.1906,0.059858,22.105,-450.584081,-450.577812,-450.576867,-450.615389,8
21437,N=C1ON=CN1C=O,0.1694,55.38,-0.2595,-0.0604,0.1991,0.072696,22.754,-430.724394,-430.718006,-430.717062,-430.755229,8
21438,N=C1ON=CNC1=O,4.05,56.84,-0.2612,-0.0634,0.1978,0.07308,23.082,-430.71249,-430.706125,-430.705181,-430.743483,8
21439,N=C1ON=COC1=O,2.5775,52.32,-0.2859,-0.0832,0.2028,0.060068,22.068,-450.57796,-450.571705,-450.570761,-450.609117,8
21440,N=C1ON=NC(=O)O1,1.9581,50.36,-0.3061,-0.1318,0.1744,0.046446,22.292,-466.615089,-466.60857,-466.607625,-466.646789,8
21441,N=C1ON=NN1C=O,2.2922,52.53,-0.2825,-0.085,0.1975,0.0598,22.267,-446.739118,-446.732744,-446.7318,-446.769999,8
21442,N=C1ON=NNC1=O,1.7773,53.93,-0.2911,-0.083,0.2081,0.060103,22.65,-446.722948,-446.716556,-446.715612,-446.754146,8
21443,N=C1ON=NOC1=N,0.5198,55.15,-0.3006,-0.0777,0.2229,0.058452,22.92,-446.672749,-446.666195,-446.665251,-446.704661,8
21444,N=C1ON=NOC1=O,2.2456,49.95,-0.3165,-0.0974,0.2191,0.046269,22.069,-466.569063,-466.562679,-466.561735,-466.600591,8
21445,c1cnoc1NC=N,5.5158,65.75,-0.2206,-0.013,0.2076,0.097008,24.697,-394.768122,-394.761219,-394.760275,-394.800184,8
21446,c1c(onn1)NC=N,6.3944,62.34,-0.2364,-0.034,0.2024,0.084302,24.425,-410.810537,-410.803618,-410.802673,-410.842366,8
21447,c1c(cn[nH]1)NC=N,4.6696,67.38,-0.1994,0.019,0.2185,0.110525,25.81,-374.916726,-374.909735,-374.908791,-374.94825,8
21448,c1c(nn[nH]1)NC=N,2.4804,63.02,-0.2154,0.0023,0.2177,0.098744,24.402,-390.963176,-390.956532,-390.955588,-390.994266,8
21449,c1c(con1)NC=N,4.9379,62.63,-0.2201,-0.0086,0.2115,0.097442,24.584,-394.768942,-394.762214,-394.761269,-394.800175,8
21450,c1c(nno1)NC=N,4.3025,59.18,-0.2323,-0.0364,0.196,0.08514,23.775,-410.815982,-410.809406,-410.808462,-410.847069,8
21451,c1nc([nH]n1)NC=N,4.4329,62.61,-0.2288,-0.0109,0.218,0.099751,23.724,-390.99644,-390.989999,-390.989055,-391.027202,8
21452,c1nc(on1)NC=N,4.246,60.27,-0.2479,-0.0263,0.2215,0.085999,23.166,-410.838563,-410.83198,-410.831036,-410.869964,8
21453,c1c[nH]nc1NC=N,1.265,67.34,-0.2036,0.0171,0.2207,0.110728,25.587,-374.92573,-374.918845,-374.917901,-374.957066,8
21454,c1[nH]nc(n1)NC=N,1.7956,63.25,-0.2166,0.0079,0.2244,0.098978,24.342,-390.983282,-390.976499,-390.975555,-391.014862,8
21455,c1c(n[nH]n1)NC=N,2.772,62.94,-0.2197,-0.0034,0.2163,0.099249,24.321,-390.966483,-390.959784,-390.958839,-390.997704,8
21456,C(=N)Nc1n[nH]nn1,4.1285,59.75,-0.2352,-0.0248,0.2104,0.086606,23.399,-406.997871,-406.991156,-406.990212,-407.02994,8
21457,c1conc1NC=N,2.2797,63.11,-0.2316,-0.0117,0.2198,0.097733,24.297,-394.776004,-394.769362,-394.768418,-394.807251,8
21458,c1nc(no1)NC=N,3.4125,59.19,-0.2434,-0.0234,0.22,0.085827,23.309,-410.835501,-410.828917,-410.827973,-410.866816,8
21459,c1c(non1)NC=N,4.9053,59.2,-0.2488,-0.0416,0.2072,0.085554,23.431,-410.799378,-410.792859,-410.791915,-410.830552,8
21460,C(=N)Nc1nnon1,4.7118,55.99,-0.2611,-0.0667,0.1944,0.072809,22.859,-426.837224,-426.830677,-426.829732,-426.868581,8
21461,N=COC1=CC=NN1,2.191,62.96,-0.2376,-0.0051,0.2325,0.097423,24.403,-394.787899,-394.781054,-394.78011,-394.819661,8
21462,N=COC1=CC=NO1,0.8459,60.97,-0.2487,-0.0254,0.2233,0.084125,23.434,-414.641065,-414.634297,-414.633353,-414.673303,8
21463,N=COC1=CN=NO1,0.8565,63.65,-0.2604,-0.0806,0.1797,0.070114,25.699,-430.719375,-430.711636,-430.710692,-430.752268,8
21464,N=COC1=CNN=C1,2.8366,62.66,-0.2373,0.0048,0.2421,0.097482,24.367,-394.784066,-394.777225,-394.776281,-394.81593,8
21465,N=COC1=CNN=N1,3.2421,59.72,-0.2427,-0.0179,0.2248,0.085371,23.354,-410.826177,-410.819368,-410.818423,-410.860838,8
21466,N=COC1=CON=C1,2.6,58.91,-0.258,-0.0277,0.2303,0.084158,23.342,-414.631029,-414.624376,-414.623431,-414.662769,8
21467,N=COC1=CON=N1,1.2604,56.19,-0.2631,-0.057,0.2061,0.071752,22.729,-430.676628,-430.669994,-430.66905,-430.708584,8
21468,N=COC1=NC=NO1,1.9834,55.94,-0.2806,-0.0398,0.2407,0.072696,22.171,-430.705077,-430.698457,-430.697513,-430.737769,8
21469,N=COC1=NNC=C1,4.5342,63.11,-0.2353,0.0038,0.2391,0.097488,24.512,-394.793283,-394.786392,-394.785448,-394.825177,8
21470,N=COC1=NNC=N1,5.4837,58.66,-0.2524,-0.0103,0.242,0.086132,23.069,-410.854897,-410.848251,-410.847307,-410.886648,8
21471,N=COC1=NNN=C1,2.8862,59.03,-0.2519,-0.0205,0.2314,0.085947,23.235,-410.831592,-410.824865,-410.82392,-410.863533,8
21472,N=COC1=NNN=N1,2.3391,55.27,-0.2723,-0.0428,0.2296,0.0739,22.047,-426.870571,-426.864033,-426.863089,-426.902635,8
21473,N=COC1=NOC=C1,2.0192,59.39,-0.2663,-0.0257,0.2407,0.084348,23.316,-414.641774,-414.635074,-414.63413,-414.67379,8
21474,N=COC1=NOC=N1,2.4168,54.95,-0.2813,-0.0419,0.2394,0.07293,22.031,-430.70484,-430.698338,-430.697394,-430.736682,8
21475,N=COC1=NON=C1,1.2087,55.7,-0.2834,-0.059,0.2244,0.072037,22.478,-430.662493,-430.65584,-430.654896,-430.695118,8
21476,N=COC1=NON=N1,2.8377,52.04,-0.3004,-0.0862,0.2142,0.059687,21.722,-446.703838,-446.697327,-446.696383,-446.735896,8
21477,c1cnoc1C(=N)N,1.7939,63.47,-0.2435,-0.0439,0.1996,0.097157,25.416,-394.78303,-394.776183,-394.775239,-394.8143,8
21478,NC(=[NH2+])C1=CN=N[N-]1,10.3832,66.62,-0.2315,-0.0501,0.1814,0.097468,26.478,-390.960036,-390.952824,-390.95188,-390.991435,8
21479,c1c(onn1)C(=N)N,4.1162,59.86,-0.2558,-0.0639,0.1919,0.084368,25.154,-410.823334,-410.816428,-410.815484,-410.854701,8
21480,c1c(nn[nH]1)C(=N)N,1.1871,62.26,-0.2319,-0.0114,0.2205,0.098527,25.239,-390.972628,-390.965864,-390.964919,-391.003692,8
21481,c1c(con1)C(=N)N,4.7247,62.03,-0.25,-0.0296,0.2203,0.097449,25.081,-394.778933,-394.772177,-394.771233,-394.810224,8
21482,c1c(nno1)C(=N)N,0.8474,58.25,-0.2433,-0.0588,0.1845,0.084646,24.976,-410.82277,-410.815935,-410.814991,-410.854254,8
21483,NC(=[NH2+])C1=NC=N[N-]1,8.2732,66.84,-0.2219,-0.045,0.177,0.098227,26.036,-390.989717,-390.982503,-390.981559,-391.021238,8
21484,c1nc(on1)C(=N)N,4.1142,58.59,-0.2579,-0.0591,0.1988,0.085649,24.203,-410.843598,-410.836931,-410.835987,-410.874752,8
21485,c1[nH]nc(n1)C(=N)N,3.634,61.83,-0.2288,-0.0154,0.2135,0.099029,24.961,-390.991615,-390.984918,-390.983974,-391.022712,8
21486,c1c(n[nH]n1)C(=N)N,2.8286,61.39,-0.2335,-0.0297,0.2038,0.099147,25.061,-390.974725,-390.967926,-390.966982,-391.006195,8
21487,c1(n[nH]nn1)C(=N)N,1.1237,58.09,-0.2443,-0.0397,0.2046,0.086707,24.083,-407.009417,-407.002806,-407.001862,-407.040507,8
21488,c1conc1C(=N)N,2.1607,61.44,-0.2381,-0.0397,0.1984,0.097345,25.368,-394.782318,-394.775483,-394.774539,-394.813879,8
21489,c1nc(no1)C(=N)N,4.1585,57.62,-0.2462,-0.0477,0.1985,0.085587,24.213,-410.840554,-410.833918,-410.832974,-410.87175,8
21490,c1c(non1)C(=N)N,0.9433,57.9,-0.2524,-0.0685,0.1839,0.08507,24.586,-410.804788,-410.798016,-410.797072,-410.836353,8
21491,c1(nnon1)C(=N)N,2.1111,54.66,-0.2601,-0.0909,0.1692,0.072729,23.915,-426.847783,-426.841125,-426.840181,-426.878966,8
21492,C(=N)(N)n1nnnn1,3.2496,54.16,-0.2773,-0.0818,0.1956,0.073172,23.398,-423.029459,-423.022884,-423.02194,-423.060564,8
21493,c1cn[nH]c1C(=O)N,2.9748,61.89,-0.2544,-0.035,0.2194,0.098614,24.917,-394.833051,-394.826323,-394.825379,-394.864218,8
21494,c1cnoc1C(=O)N,0.855,58.13,-0.2687,-0.0545,0.2142,0.084852,24.519,-414.687288,-414.68043,-414.679486,-414.718712,8
21495,c1c(onn1)C(=O)N,2.8216,54.55,-0.2819,-0.0754,0.2065,0.072198,24.135,-430.726572,-430.719736,-430.718792,-430.758,8
21496,c1c(cn[nH]1)C(=O)N,1.7138,60.74,-0.2465,-0.0095,0.237,0.098477,25.245,-394.836608,-394.829719,-394.828774,-394.8681,8
21497,c1c(con1)C(=O)N,4.2061,56.83,-0.2663,-0.0409,0.2254,0.085041,24.337,-414.682896,-414.676145,-414.675201,-414.714405,8
21498,c1c(nno1)C(=O)N,1.2406,53.76,-0.2699,-0.0578,0.2121,0.072345,24.07,-430.729561,-430.722767,-430.721823,-430.760861,8
21499,c1nc(on1)C(=O)N,4.1427,53.25,-0.2798,-0.0698,0.21,0.07341,23.26,-430.746293,-430.739665,-430.73872,-430.777603,8
21500,c1c[nH]nc1C(=O)N,4.3567,60.87,-0.2437,-0.014,0.2297,0.098118,25.554,-394.840773,-394.833701,-394.832756,-394.872438,8
21501,c1c(n[nH]n1)C(=O)N,3.6699,56.71,-0.258,-0.0338,0.2242,0.086652,24.276,-410.880319,-410.873457,-410.872513,-410.911783,8
21502,c1conc1C(=O)N,1.2519,56.69,-0.2637,-0.0443,0.2195,0.084959,24.486,-414.687636,-414.680819,-414.679875,-414.719067,8
21503,c1nc(no1)C(=O)N,2.8504,52.41,-0.2691,-0.0582,0.2109,0.073218,23.418,-430.744395,-430.737672,-430.736728,-430.776036,8
21504,c1c(non1)C(=O)N,2.3574,53.03,-0.2801,-0.0717,0.2084,0.072788,23.615,-430.710071,-430.703379,-430.702435,-430.74142,8
21505,c1(nnon1)C(=O)N,3.882,49.65,-0.2867,-0.0934,0.1933,0.059976,23.253,-446.74653,-446.739811,-446.738866,-446.778053,8
21506,c1cnn(c1)C(=O)N,1.7786,61.35,-0.2571,-0.0208,0.2363,0.09793,24.847,-394.845381,-394.838574,-394.83763,-394.876643,8
21507,c1cn(nn1)C(=O)N,1.1534,56.96,-0.2737,-0.043,0.2307,0.085755,23.941,-410.877814,-410.871173,-410.870228,-410.908923,8
21508,c1ncn(n1)C(=O)N,2.8587,56.46,-0.2821,-0.0362,0.2459,0.086565,23.597,-410.904105,-410.897503,-410.896559,-410.93518,8
21509,c1nncn1C(=O)N,5.528,55.97,-0.2679,-0.0383,0.2296,0.085969,23.905,-410.884933,-410.878307,-410.877363,-410.916156,8
21510,c1nnnn1C(=O)N,3.8447,52.63,-0.298,-0.0585,0.2395,0.073674,23.02,-426.91621,-426.90969,-426.908746,-426.947254,8
21511,c1cnn(n1)C(=O)N,3.7806,57.85,-0.2826,-0.0418,0.2408,0.085981,23.848,-410.878246,-410.871528,-410.870584,-410.909643,8
21512,c1nnn(n1)C(=O)N,2.2919,53.36,-0.2944,-0.0644,0.2299,0.073841,22.932,-426.913885,-426.907332,-426.906388,-426.945111,8
21513,C(=O)(N)n1nnnn1,4.9426,49.57,-0.3148,-0.0844,0.2303,0.060895,22.373,-442.931781,-442.925301,-442.924357,-442.96296,8
21514,C#Cc1cn[nH]c1N,3.3775,69.47,-0.2042,0.0185,0.2227,0.096973,27.447,-357.633152,-357.625856,-357.624912,-357.66438,8
21515,c1c(c([nH]n1)N)C#N,5.1793,63.36,-0.2311,-0.0011,0.23,0.086911,25.157,-373.740541,-373.733682,-373.732737,-373.771558,8
21516,C#Cc1cnoc1N,3.3907,66.09,-0.2135,0.0003,0.2138,0.083714,26.581,-377.489699,-377.48263,-377.481686,-377.520749,8
21517,c1c(c(on1)N)C#N,3.2225,60.14,-0.2428,-0.0186,0.2242,0.073519,24.411,-393.595609,-393.588906,-393.587962,-393.626505,8
21518,c1c(c([nH]n1)N)C=O,5.9431,64.0,-0.2283,-0.0285,0.1997,0.097315,26.021,-394.811876,-394.804731,-394.803786,-394.843206,8
21519,c1c(c(on1)N)C=O,4.6408,60.64,-0.2413,-0.0397,0.2016,0.084028,25.191,-414.669025,-414.662072,-414.661128,-414.7002,8
21520,NC1=C(C=O)N=NO1,3.2829,60.04,-0.2624,-0.0805,0.1819,0.07016,26.976,-430.737425,-430.729433,-430.728489,-430.770362,8
21521,c1c(c([nH]n1)N)CO,2.5225,63.54,-0.2007,0.0355,0.2362,0.121612,28.107,-395.991304,-395.983793,-395.982849,-396.022967,8
21522,c1c(c(on1)N)CO,2.7444,60.24,-0.212,0.0103,0.2223,0.108189,27.305,-415.84805,-415.840671,-415.839726,-415.879737,8
21523,C(c1c([nH]nn1)N)O,4.445,60.07,-0.2153,0.0129,0.2282,0.109337,27.213,-412.029119,-412.021764,-412.02082,-412.060712,8
21524,C(c1c(onn1)N)O,3.7915,57.71,-0.2267,-0.0183,0.2084,0.09538,27.165,-431.894337,-431.886896,-431.885952,-431.926004,8
21525,c1c(c([nH]n1)CO)N,3.6311,64.28,-0.1919,0.0273,0.2193,0.120725,28.554,-395.983516,-395.975537,-395.974593,-396.016242,8
21526,C(c1c(nn[nH]1)N)O,5.1609,60.51,-0.2077,0.0079,0.2156,0.108809,27.377,-412.026623,-412.018893,-412.017949,-412.059228,8
21527,c1c(c(on1)CO)N,2.9722,60.49,-0.2121,-0.0099,0.2023,0.108377,27.058,-415.838434,-415.831079,-415.830134,-415.87017,8
21528,C(c1c(nno1)N)O,3.5621,57.17,-0.2224,-0.0355,0.1868,0.095868,26.489,-431.884407,-431.877105,-431.876161,-431.91617,8
21529,c1(c([nH]nc1O)N)N,1.6454,60.17,-0.1973,0.047,0.2442,0.109518,29.243,-412.04965,-412.0418,-412.040856,-412.081245,8
21530,c1(c(onc1O)N)N,2.4039,57.1,-0.2087,0.0277,0.2364,0.096757,27.876,-431.90748,-431.900059,-431.899115,-431.938728,8
21531,C#Cc1c([nH]nn1)N,5.604,66.12,-0.2167,0.0028,0.2195,0.084703,26.42,-373.666417,-373.659338,-373.658393,-373.697488,8
21532,C(#N)c1c([nH]nn1)N,7.225,60.08,-0.2461,-0.0181,0.228,0.074412,24.334,-389.771391,-389.764697,-389.763752,-389.802265,8
21533,NC1=C(N=NO1)C#C,3.8542,66.79,-0.2276,-0.0706,0.1571,0.069302,28.848,-393.555771,-393.547325,-393.546381,-393.588958,8
21534,NC1=C(N=NO1)C#N,1.4005,60.76,-0.2641,-0.0954,0.1687,0.059192,26.542,-409.658159,-409.650174,-409.64923,-409.691054,8
21535,C#Cc1c(cn[nH]1)N,2.1543,71.33,-0.1991,-0.0114,0.1877,0.096945,27.472,-357.628388,-357.621085,-357.620141,-357.659634,8
21536,c1c(c([nH]n1)C#N)N,2.7811,65.09,-0.2235,-0.0338,0.1897,0.086755,25.283,-373.732636,-373.725747,-373.724803,-373.763669,8
21537,c1c(c([nH]n1)C=O)N,3.5885,65.76,-0.2201,-0.0539,0.1662,0.097583,25.817,-394.809795,-394.802748,-394.801804,-394.841013,8
21538,C#Cc1c(nn[nH]1)N,3.5467,67.71,-0.2117,-0.0278,0.1839,0.084986,26.319,-373.670059,-373.663032,-373.662087,-373.701084,8
21539,C(#N)c1c(nn[nH]1)N,1.1074,61.59,-0.2384,-0.0511,0.1873,0.074698,24.201,-389.772759,-389.766121,-389.765177,-389.803591,8
21540,C(=O)c1c(nn[nH]1)N,2.8172,61.81,-0.2364,-0.0675,0.1688,0.085555,24.734,-410.850968,-410.844136,-410.843192,-410.882046,8
21541,c1(c([nH]nc1O)N)O,1.0326,56.58,-0.1939,0.0378,0.2318,0.096046,29.073,-431.923948,-431.915761,-431.914816,-431.956241,8
21542,c1(c([nH]nc1O)O)N,0.9644,55.69,-0.2087,0.0522,0.2609,0.097353,27.817,-431.929307,-431.921865,-431.92092,-431.960561,8
21543,C#Cc1c(cno1)N,4.0659,68.27,-0.2154,-0.0367,0.1786,0.08386,26.201,-377.476913,-377.469891,-377.468947,-377.507994,8
21544,c1c(c(on1)C#N)N,5.2248,61.82,-0.2429,-0.0601,0.1828,0.073552,24.145,-393.57846,-393.571822,-393.570878,-393.609334,8
21545,c1c(c(on1)C=O)N,6.2517,62.33,-0.24,-0.0712,0.1688,0.08409,24.946,-414.65234,-414.645436,-414.644492,-414.68352,8
21546,C#Cc1c(nno1)N,4.3073,64.97,-0.2262,-0.0579,0.1683,0.071603,25.44,-393.52231,-393.515427,-393.514483,-393.553279,8
21547,C(#N)c1c(nno1)N,3.7649,58.62,-0.2549,-0.0822,0.1727,0.061179,23.477,-409.622095,-409.615566,-409.614622,-409.652874,8
21548,C(=O)c1c(nno1)N,5.2281,58.76,-0.2525,-0.0886,0.1639,0.071783,24.215,-430.697066,-430.690264,-430.68932,-430.728196,8
21549,c1c(c2n(n1)CC2)N,3.025,69.16,-0.1901,0.0367,0.2268,0.121884,25.557,-358.81693,-358.809963,-358.809019,-358.848557,8
21550,C1Cn2c1c(nn2)N,4.7079,65.4,-0.2062,0.0137,0.2198,0.110094,24.505,-374.858463,-374.851887,-374.850943,-374.889211,8
21551,NC1=CC(=N)C=NN1,4.6319,71.17,-0.1979,-0.0253,0.1726,0.110363,26.598,-374.908571,-374.90168,-374.900736,-374.939381,8
21552,NC1=CC(=N)C=NO1,2.7933,67.54,-0.2155,-0.0462,0.1693,0.096789,25.847,-394.760076,-394.753316,-394.752372,-394.790849,8
21553,NC1=CC(=N)N=NN1,6.2463,67.64,-0.2112,-0.049,0.1622,0.097603,26.039,-390.935539,-390.928645,-390.927701,-390.966601,8
21554,NC1=CC(=N)N=NO1,3.3081,59.62,-0.2449,-0.0175,0.2274,0.078175,31.704,-410.897537,-410.887073,-410.886129,-410.937138,8
21555,NC1=CC(=N)NN=C1,3.4017,70.84,-0.1965,-0.0372,0.1593,0.110247,26.691,-374.915812,-374.909,-374.908056,-374.946484,8
21556,NC1=CC(=N)NN=N1,1.6512,67.37,-0.2121,-0.0579,0.1542,0.097886,25.881,-390.947071,-390.940375,-390.939431,-390.977691,8
21557,NC1=CC(=N)ON=C1,5.2427,67.27,-0.2171,-0.058,0.1592,0.096585,26.025,-394.764553,-394.757763,-394.756819,-394.795364,8
21558,NC1=CC(=N)ON=N1,4.1494,64.11,-0.2294,-0.0827,0.1467,0.083857,25.661,-410.801075,-410.794274,-410.79333,-410.831947,8
21559,C#Cc1cc([nH]n1)N,3.9683,70.35,-0.2125,0.0019,0.2144,0.096745,27.447,-357.628001,-357.620666,-357.619722,-357.659308,8
21560,c1c(n[nH]c1N)C#N,7.5481,64.18,-0.2338,-0.0218,0.212,0.086597,25.214,-373.733948,-373.727036,-373.726092,-373.765018,8
21561,C#Cc1cc(on1)N,3.9574,66.61,-0.2245,-0.0223,0.2022,0.083698,26.405,-377.483524,-377.476499,-377.475555,-377.514499,8
21562,c1c(noc1N)C#N,6.7373,60.71,-0.245,-0.0476,0.1974,0.073293,24.414,-393.58625,-393.579575,-393.578631,-393.617036,8
21563,c1c(=O)cn[nH]c1N,6.4501,64.76,-0.2187,-0.0318,0.1869,0.098105,25.675,-394.807898,-394.80117,-394.800226,-394.838588,8
21564,c1c(=O)cnoc1N,4.7636,61.4,-0.2377,-0.0537,0.1839,0.084306,25.1,-414.658122,-414.651466,-414.650522,-414.688817,8
21565,c1c([nH]nnc1=O)N,8.2903,61.3,-0.2271,-0.0544,0.1727,0.085062,25.303,-410.832668,-410.82589,-410.824946,-410.863628,8
21566,NC1=CC(=O)N=NO1,4.4038,53.57,-0.2537,-0.0484,0.2053,0.066356,30.577,-430.798123,-430.787697,-430.786753,-430.839147,8
21567,c1c(cn[nH]c1=O)N,4.9204,64.83,-0.2243,-0.0444,0.1799,0.098371,25.436,-394.824816,-394.818241,-394.817297,-394.855319,8
21568,NC1=CC(=O)NN=N1,3.3958,61.36,-0.2381,-0.0643,0.1738,0.085871,24.728,-410.855464,-410.848931,-410.847987,-410.886002,8
21569,c1c(cnoc1=O)N,7.2811,61.24,-0.2439,-0.0663,0.1776,0.084428,25.125,-414.668603,-414.661952,-414.661008,-414.699289,8
21570,NC1=CC(=O)ON=N1,6.2519,58.03,-0.255,-0.0891,0.1659,0.071642,24.745,-430.704396,-430.697649,-430.696705,-430.735289,8
21571,c1c(n[nH]c1N)C=O,6.6006,64.07,-0.2252,-0.0415,0.1837,0.09711,25.932,-394.804521,-394.797317,-394.796373,-394.836038,8
21572,c1c(noc1N)C=O,6.371,59.97,-0.2343,-0.0646,0.1697,0.0837,25.263,-414.656944,-414.649902,-414.648958,-414.688346,8
21573,c1c(n[nH]c1N)CO,2.0221,64.51,-0.2042,0.0361,0.2403,0.120439,28.893,-395.988293,-395.980264,-395.97932,-396.02103,8
21574,c1c(noc1N)CO,2.6936,61.18,-0.2142,0.0135,0.2277,0.107472,27.837,-415.846631,-415.838945,-415.838001,-415.878909,8
21575,c1c(cnnc1O)N,4.3668,64.4,-0.2286,-0.0285,0.2001,0.09775,25.544,-394.813393,-394.806869,-394.805925,-394.843748,8
21576,c1cnn(c1N)C=O,5.7386,63.63,-0.2305,-0.0404,0.1901,0.097311,25.216,-394.809012,-394.802127,-394.801182,-394.840095,8
21577,NC1=CC=NNC1=N,1.487,70.76,-0.1916,-0.0242,0.1675,0.11065,26.433,-374.925213,-374.918463,-374.917519,-374.95577,8
21578,c1cn[nH]c(=O)c1N,3.0622,65.22,-0.2104,-0.0342,0.1762,0.098785,25.141,-394.83135,-394.824821,-394.823877,-394.861766,8
21579,NC1=CC=NOC1=N,3.9706,67.09,-0.2145,-0.0459,0.1687,0.096657,25.967,-394.7745,-394.76753,-394.766586,-394.805725,8
21580,c1cnoc(=O)c1N,5.6659,61.68,-0.2315,-0.0584,0.1731,0.084482,24.967,-414.67437,-414.667554,-414.66661,-414.705481,8
21581,c1c(cn(n1)C=O)N,5.5346,65.76,-0.2189,-0.0412,0.1777,0.097117,25.446,-394.806595,-394.799641,-394.798697,-394.837741,8
21582,c1c(nnn1C=O)N,5.6744,61.22,-0.2304,-0.0651,0.1653,0.084708,24.702,-410.843533,-410.836679,-410.835734,-410.874611,8
21583,c1c(nnc(n1)O)N,4.3305,60.81,-0.2284,-0.0673,0.1611,0.085761,24.529,-410.860843,-410.854421,-410.853477,-410.891253,8
21584,c1c(cnnc1O)N,4.3668,64.4,-0.2286,-0.0285,0.2,0.09775,25.544,-394.813393,-394.806869,-394.805925,-394.843748,8
21585,c1c(nc(nn1)O)N,6.0896,60.26,-0.2288,-0.0469,0.1819,0.085931,24.657,-410.872163,-410.86567,-410.864726,-410.902598,8
21586,c1c(n(nn1)C=O)N,6.6687,59.48,-0.2457,-0.0625,0.1832,0.084768,24.567,-410.839977,-410.833116,-410.832172,-410.871129,8
21587,NC1=CN=NNC1=N,2.5298,67.29,-0.21,-0.0425,0.1676,0.097975,25.828,-390.949452,-390.94268,-390.941736,-390.980149,8
21588,c1c(c(=O)[nH]nn1)N,3.0296,61.84,-0.2283,-0.0527,0.1756,0.086015,24.603,-410.853965,-410.847396,-410.846451,-410.884528,8
21589,NC1=CN=NOC1=N,4.3611,64.91,-0.2381,-0.0685,0.1696,0.083642,26.011,-410.810034,-410.802969,-410.802025,-410.841209,8
21590,c1c(c(=O)onn1)N,5.9677,60.07,-0.2573,-0.0799,0.1774,0.071339,25.125,-430.708983,-430.702013,-430.701068,-430.740185,8
21591,C#Cc1c(c[nH]n1)N,3.0007,69.76,-0.2009,-0.0022,0.1987,0.09691,27.435,-357.625686,-357.618443,-357.617498,-357.656842,8
21592,c1c(c(n[nH]1)C#N)N,6.3072,63.71,-0.2221,-0.0249,0.1971,0.086784,25.177,-373.731409,-373.724585,-373.723641,-373.762366,8
21593,c1c(c(n[nH]1)C=O)N,6.0143,64.1,-0.2175,-0.0423,0.1752,0.097225,25.982,-394.80017,-394.793025,-394.792081,-394.831579,8
21594,c1c(c(n[nH]1)CO)N,2.9391,63.67,-0.1939,0.0242,0.2181,0.121444,28.374,-395.988821,-395.981281,-395.980337,-396.020463,8
21595,NC1=CNN=CC1=N,3.4055,72.12,-0.1826,-0.0196,0.163,0.110792,26.418,-374.91132,-374.904632,-374.903687,-374.941774,8
21596,c1c(c(=O)cn[nH]1)N,5.1367,66.25,-0.2014,-0.0318,0.1697,0.098675,25.27,-394.809674,-394.803179,-394.802235,-394.840024,8
21597,NC1=CNN=NC1=N,5.156,68.34,-0.1981,-0.0371,0.1609,0.098182,25.792,-390.939269,-390.93262,-390.931676,-390.96979,8
21598,c1c(c(=O)nn[nH]1)N,7.0766,62.54,-0.218,-0.0485,0.1696,0.085838,24.746,-410.834612,-410.828123,-410.827179,-410.865065,8
21599,C#Cc1c(con1)N,3.9773,65.28,-0.222,-0.0339,0.1882,0.083815,26.254,-377.472992,-377.465965,-377.46502,-377.504075,8
21600,c1c(c(no1)C#N)N,5.2876,59.58,-0.2423,-0.0591,0.1832,0.07341,24.254,-393.574864,-393.568177,-393.567233,-393.60579,8
21601,c1c(c(no1)C=O)N,2.7945,59.5,-0.2268,-0.0716,0.1552,0.084613,24.693,-414.655978,-414.64931,-414.648366,-414.686734,8
21602,c1c(c(no1)CO)N,2.854,59.7,-0.2143,-0.0066,0.2077,0.108458,27.139,-415.839394,-415.83211,-415.831166,-415.87091,8
21603,NC1=CON=CC1=N,1.7909,67.45,-0.2088,-0.0506,0.1582,0.097313,25.464,-394.753796,-394.747229,-394.746285,-394.784279,8
21604,c1c(=O)c(con1)N,3.1825,61.91,-0.2258,-0.0648,0.161,0.084906,24.587,-414.649058,-414.642598,-414.641654,-414.679496,8
21605,NC1=CON=NC1=N,3.3535,64.75,-0.2184,-0.0716,0.1469,0.084171,25.403,-410.78883,-410.782166,-410.781222,-410.819473,8
21606,c1c(c(=O)nno1)N,4.9375,59.48,-0.2346,-0.0859,0.1488,0.071286,24.915,-430.682444,-430.675757,-430.674813,-430.713165,8
21607,NC1=[NH+]C(=N)C=N[N-]1,3.4743,66.39,-0.2229,-0.0457,0.1772,0.098412,25.445,-390.972789,-390.966169,-390.965225,-391.003392,8
21608,NC1=NC(=N)C=NO1,3.8341,61.84,-0.2451,-0.052,0.1932,0.085252,24.841,-410.832644,-410.825953,-410.825009,-410.863524,8
21609,NC1=NC(=N)N=NN1,6.1701,62.41,-0.241,-0.0624,0.1785,0.086034,24.855,-406.999579,-406.992956,-406.992012,-407.030435,8
21610,NC1=NC(=N)N=NO1,2.3363,54.63,-0.2599,-0.0178,0.2421,0.066608,31.067,-426.979751,-426.96908,-426.968136,-427.020372,8
21611,NC1=NC(=N)NN=N1,2.8626,62.1,-0.2339,-0.0702,0.1637,0.086373,24.781,-407.016376,-407.009576,-407.008631,-407.047486,8
21612,NC1=NC(=N)ON=C1,5.7845,62.57,-0.2367,-0.0728,0.1639,0.084448,25.325,-410.824178,-410.817233,-410.816289,-410.855574,8
21613,NC1=NC(=N)ON=N1,4.138,58.89,-0.253,-0.0963,0.1567,0.072067,24.669,-426.86187,-426.855019,-426.854075,-426.893239,8
21614,C#Cc1nc([nH]n1)N,3.9429,65.62,-0.225,-0.0086,0.2164,0.085398,26.164,-373.69485,-373.68784,-373.686896,-373.725789,8
21615,C(#N)c1nc([nH]n1)N,7.8542,59.59,-0.2517,-0.0339,0.2179,0.075107,24.051,-389.798537,-389.79192,-389.790976,-389.829256,8
21616,C#Cc1nc(on1)N,2.9842,61.54,-0.2468,-0.0326,0.2142,0.07236,25.178,-393.552184,-393.545393,-393.544449,-393.582962,8
21617,C(#N)c1nc(on1)N,6.502,55.73,-0.2718,-0.0592,0.2126,0.06181,23.307,-409.652611,-409.646114,-409.64517,-409.683248,8
21618,c1c(=O)nc(on1)N,4.5358,56.0,-0.252,-0.0655,0.1865,0.07246,24.205,-430.726767,-430.719969,-430.719025,-430.758023,8
21619,NC1=NC(=O)N=NO1,3.7752,49.41,-0.2783,-0.0114,0.2669,0.055868,28.99,-446.88987,-446.879535,-446.878591,-446.930971,8
21620,c1c(nc(=O)[nH]n1)N,5.4961,60.5,-0.2467,-0.0595,0.1872,0.086299,24.678,-410.885945,-410.87925,-410.878306,-410.916824,8
21621,c1(nc(=O)[nH]nn1)N,3.4461,56.5,-0.2531,-0.08,0.173,0.07424,23.636,-426.918252,-426.911755,-426.910811,-426.948992,8
21622,c1c(nc(=O)on1)N,7.5337,56.7,-0.2659,-0.0816,0.1842,0.072478,24.208,-430.729567,-430.722849,-430.721905,-430.760664,8
21623,c1(nc(=O)onn1)N,5.944,53.05,-0.2741,-0.1053,0.1688,0.060324,23.355,-446.766165,-446.759674,-446.75873,-446.797049,8
21624,C(=O)c1nc(on1)N,5.696,54.75,-0.2615,-0.0745,0.187,0.072412,24.105,-430.727417,-430.720599,-430.719655,-430.758587,8
21625,C(c1nc([nH]n1)N)O,4.9652,59.45,-0.2301,0.0231,0.2531,0.109512,27.434,-412.061871,-412.054295,-412.053351,-412.094065,8
21626,C(c1nc(on1)N)O,3.9879,56.07,-0.2506,-0.0008,0.2499,0.096501,26.472,-431.921209,-431.913883,-431.912939,-431.953074,8
21627,c1c(nc(nn1)O)N,6.0896,60.26,-0.2288,-0.0469,0.1819,0.085931,24.657,-410.872163,-410.86567,-410.864726,-410.902598,8
21628,c1nc(n(n1)C=O)N,4.5387,58.77,-0.2509,-0.052,0.199,0.08591,24.081,-410.876808,-410.870104,-410.86916,-410.907804,8
21629,NC1=NC=NNC1=N,1.3003,65.74,-0.2091,-0.0353,0.1738,0.099114,25.342,-390.985319,-390.978701,-390.977756,-391.015876,8
21630,c1nc(c(=O)[nH]n1)N,1.5375,60.33,-0.2286,-0.0468,0.1817,0.087197,24.12,-410.889392,-410.882973,-410.882029,-410.919816,8
21631,NC1=NC=NOC1=N,2.8703,61.78,-0.2393,-0.0602,0.1791,0.085602,24.499,-410.834295,-410.827774,-410.82683,-410.864926,8
21632,c1nc(c(=O)on1)N,4.1573,56.55,-0.2575,-0.0745,0.183,0.073434,23.535,-430.732031,-430.725678,-430.724734,-430.7625,8
21633,c1cn(nc1N)C=O,4.6964,66.24,-0.2252,-0.0356,0.1896,0.097377,25.265,-394.817377,-394.810603,-394.809658,-394.848318,8
21634,c1nc(nn1C=O)N,2.9017,61.22,-0.2361,-0.0514,0.1847,0.085935,24.145,-410.880435,-410.873811,-410.872867,-410.91131,8
21635,c1c(nn(n1)C=O)N,5.0757,62.22,-0.2402,-0.0563,0.1839,0.085671,24.209,-410.856805,-410.850138,-410.849194,-410.887674,8
21636,C(=O)n1nc(nn1)N,4.5489,57.39,-0.2555,-0.0798,0.1756,0.073235,23.546,-426.895075,-426.888462,-426.887518,-426.925929,8
21637,c1c2n(nc1N)CC2,2.4251,69.68,-0.193,0.0365,0.2295,0.121952,25.548,-358.826357,-358.819618,-358.818673,-358.857331,8
21638,C1Cn2c1nc(n2)N,2.495,64.8,-0.2067,0.0204,0.2271,0.110547,24.419,-374.890717,-374.884235,-374.88329,-374.921326,8
21639,c1cc(nnc1N)N,3.9084,69.73,-0.2001,-0.0342,0.1659,0.10982,26.968,-374.931066,-374.924183,-374.923239,-374.961676,8
21640,c1c(nnc(n1)O)N,4.3305,60.81,-0.2284,-0.0673,0.1611,0.085761,24.529,-410.860843,-410.854421,-410.853477,-410.891253,8
21641,C#Cc1cc(n[nH]1)N,1.3555,71.88,-0.2068,-0.0154,0.1914,0.096945,27.419,-357.633657,-357.626413,-357.625469,-357.664767,8
21642,c1c([nH]nc1N)C#N,3.4105,65.56,-0.2268,-0.0401,0.1867,0.086693,25.261,-373.736936,-373.730085,-373.729141,-373.767853,8
21643,NC1=NNC(=N)C=N1,2.3921,66.9,-0.1976,-0.0696,0.128,0.098494,25.663,-390.967383,-390.960691,-390.959747,-390.998126,8
21644,NC1=NNC(=N)N=C1,4.269,66.74,-0.2015,-0.0712,0.1303,0.098393,25.582,-390.965469,-390.958696,-390.957752,-390.996569,8
21645,C#Cc1[nH]nc(n1)N,1.8177,67.2,-0.2165,-0.03,0.1865,0.08562,26.021,-373.697737,-373.690808,-373.689864,-373.728591,8
21646,C(#N)c1[nH]nc(n1)N,3.614,61.19,-0.2388,-0.0562,0.1825,0.075197,24.0,-389.798319,-389.791754,-389.79081,-389.828983,8
21647,c1cc(=O)[nH]nc1N,4.4802,64.63,-0.2119,-0.056,0.1559,0.098447,25.203,-394.822553,-394.81602,-394.815076,-394.85305,8
21648,c1c(=O)[nH]nc(n1)N,3.4193,60.86,-0.2197,-0.0772,0.1426,0.086517,24.43,-410.871598,-410.865174,-410.86423,-410.902049,8
21649,c1c(n[nH]c(=O)n1)N,5.5935,60.74,-0.2265,-0.079,0.1475,0.08634,24.382,-410.868578,-410.862088,-410.861144,-410.89925,8
21650,c1c([nH]nc1N)C=O,2.8827,65.58,-0.2185,-0.0612,0.1572,0.097576,25.739,-394.814767,-394.807756,-394.806811,-394.845923,8
21651,C(=O)c1[nH]nc(n1)N,2.0185,61.09,-0.2304,-0.0754,0.155,0.086185,24.515,-410.879179,-410.872426,-410.871482,-410.91011,8
21652,c1c([nH]nc1N)CO,2.3059,64.31,-0.2008,0.0234,0.2242,0.121111,28.481,-395.994208,-395.986485,-395.98554,-396.026388,8
21653,C(c1[nH]nc(n1)N)O,2.7175,59.76,-0.2067,0.0262,0.2329,0.109356,27.492,-412.062756,-412.055067,-412.054122,-412.095102,8
21654,c1(c([nH]nc1N)N)N,2.5887,64.3,-0.1885,0.0523,0.2408,0.12175,30.523,-392.168554,-392.160408,-392.159464,-392.200341,8
21655,c1(c([nH]nc1N)N)O,1.8498,60.72,-0.1935,0.0463,0.2398,0.108805,29.853,-412.044308,-412.036128,-412.035184,-412.076356,8
21656,c1(c(n[nH]c1O)N)N,2.3132,59.79,-0.1965,0.0575,0.254,0.109642,29.077,-412.048387,-412.040655,-412.039711,-412.079838,8
21657,C#Cc1c[nH]nc1N,1.5352,69.47,-0.203,0.0052,0.2081,0.096961,27.589,-357.635801,-357.628569,-357.627625,-357.666897,8
21658,c1c(c(n[nH]1)N)C#N,4.1979,63.43,-0.2264,-0.017,0.2094,0.086986,25.171,-373.742768,-373.736,-373.735056,-373.773642,8
21659,c1c(c(n[nH]1)N)C=O,2.8839,63.5,-0.2243,-0.0378,0.1866,0.097697,25.75,-394.814647,-394.80765,-394.806706,-394.845823,8
21660,c1c(c(n[nH]1)N)CO,1.7497,63.38,-0.1996,0.0399,0.2394,0.120554,28.798,-395.989464,-395.981436,-395.980492,-396.022661,8
21661,NC1=NNC=CC1=N,3.006,71.08,-0.1864,-0.0106,0.1758,0.110708,26.633,-374.922028,-374.915278,-374.914334,-374.952526,8
21662,c1c[nH]nc(c1=O)N,3.9912,65.25,-0.2045,-0.0243,0.1802,0.09856,25.547,-394.820475,-394.813899,-394.812955,-394.850879,8
21663,NC1=NNC=NC1=N,3.0886,66.02,-0.2062,-0.0184,0.1878,0.099059,25.53,-390.982635,-390.975939,-390.974995,-391.01329,8
21664,C#Cc1c(n[nH]n1)N,1.6428,65.68,-0.2167,-0.0194,0.1973,0.085461,26.225,-373.674525,-373.667529,-373.666585,-373.705483,8
21665,C(#N)c1c(n[nH]n1)N,4.2711,59.78,-0.2424,-0.0432,0.1992,0.075271,23.999,-389.7785,-389.771923,-389.770979,-389.809244,8
21666,C(=O)c1c(n[nH]n1)N,4.105,59.94,-0.2396,-0.0569,0.1827,0.085881,24.66,-410.848984,-410.842138,-410.841194,-410.880105,8
21667,C(c1c(n[nH]n1)N)O,1.4749,59.61,-0.2135,0.0029,0.2165,0.109938,27.158,-412.038009,-412.030658,-412.029714,-412.069579,8
21668,NC1=NNN=CC1=N,1.2477,67.92,-0.1994,-0.0343,0.1651,0.098734,25.685,-390.952586,-390.945885,-390.944941,-390.98316,8
21669,NC1=NNN=NC1=N,3.2007,63.56,-0.2201,-0.0475,0.1727,0.086197,24.899,-406.98143,-406.974686,-406.973742,-407.012381,8
21670,C#Cc1cc(no1)N,3.2172,68.3,-0.234,-0.0385,0.1955,0.083986,26.087,-377.483613,-377.476681,-377.475737,-377.514525,8
21671,c1c(onc1N)C#N,5.2614,61.81,-0.2563,-0.0649,0.1914,0.073548,24.106,-393.58372,-393.577131,-393.576187,-393.614462,8
21672,NC1=NOC(=N)C=C1,4.3843,66.5,-0.2215,-0.0654,0.1561,0.096821,25.707,-394.765435,-394.758706,-394.757762,-394.79626,8
21673,NC1=NOC(=N)C=N1,2.686,62.29,-0.2316,-0.0857,0.1458,0.084956,24.901,-410.816204,-410.809546,-410.808602,-410.847083,8
21674,NC1=NOC(=N)N=C1,5.1377,62.41,-0.2364,-0.0891,0.1473,0.084654,24.859,-410.808936,-410.802226,-410.801282,-410.840368,8
21675,C#Cc1nc(no1)N,1.8092,63.22,-0.2431,-0.0548,0.1884,0.072523,24.916,-393.548849,-393.542122,-393.541177,-393.579608,8
21676,C(#N)c1nc(no1)N,4.3437,57.15,-0.2663,-0.083,0.1833,0.061884,23.119,-409.64568,-409.639252,-409.638308,-409.676278,8
21677,c1cc(=O)onc1N,6.1574,60.44,-0.2415,-0.079,0.1625,0.084663,24.704,-414.665735,-414.659191,-414.658246,-414.696384,8
21678,c1c(=O)onc(n1)N,4.5473,56.46,-0.249,-0.1017,0.1474,0.072729,23.949,-430.71364,-430.707162,-430.706217,-430.744343,8
21679,c1c(noc(=O)n1)N,6.682,56.42,-0.2575,-0.1022,0.1553,0.072494,23.9,-430.71064,-430.704101,-430.703157,-430.74176,8
21680,c1c(onc1N)C=O,5.4519,61.42,-0.2487,-0.078,0.1706,0.084189,24.829,-414.658611,-414.651748,-414.650804,-414.689764,8
21681,C(=O)c1nc(no1)N,4.0406,56.39,-0.2576,-0.0944,0.1632,0.072648,23.83,-430.72395,-430.71724,-430.716296,-430.755003,8
21682,c1c(onc1N)CO,2.911,60.57,-0.2311,0.0004,0.2315,0.107894,27.484,-415.846836,-415.839306,-415.838362,-415.878971,8
21683,C(c1nc(no1)N)O,1.9128,55.98,-0.2461,-0.0148,0.2313,0.096229,26.49,-431.917898,-431.910453,-431.909509,-431.950032,8
21684,c1(c(noc1N)N)N,2.509,61.19,-0.2055,0.0155,0.221,0.108795,29.06,-412.025406,-412.017459,-412.016515,-412.057575,8
21685,C#Cc1conc1N,2.825,64.94,-0.2347,-0.022,0.2127,0.084009,26.304,-377.48585,-377.478892,-377.477948,-377.516809,8
21686,c1c(c(no1)N)C#N,1.5063,59.18,-0.2572,-0.0461,0.2111,0.073765,24.148,-393.589854,-393.583265,-393.582321,-393.620657,8
21687,c1c(c(no1)N)C=O,2.4761,58.79,-0.2541,-0.0621,0.192,0.084398,24.806,-414.661697,-414.654826,-414.653882,-414.692885,8
21688,c1c(c(no1)N)CO,4.403,59.54,-0.2321,0.0093,0.2414,0.107732,27.477,-415.841598,-415.833922,-415.832978,-415.874115,8
21689,NC1=NOC=CC1=N,1.6595,65.89,-0.2212,-0.0395,0.1817,0.0973,25.61,-394.766931,-394.760305,-394.759361,-394.797476,8
21690,c1conc(c1=O)N,0.8246,60.44,-0.2374,-0.0552,0.1823,0.084809,24.838,-414.66239,-414.655798,-414.654854,-414.692986,8
21691,NC1=NOC=NC1=N,0.5746,61.01,-0.2395,-0.0472,0.1923,0.085568,24.665,-410.829783,-410.823144,-410.8222,-410.860591,8
21692,c1nc(=O)c(no1)N,2.1673,55.62,-0.2555,-0.0651,0.1904,0.072983,23.868,-430.722349,-430.715747,-430.714803,-430.753313,8
21693,C#Cc1c(non1)N,4.6477,61.41,-0.2503,-0.056,0.1943,0.07189,25.293,-393.506275,-393.499481,-393.498537,-393.537141,8
21694,C(#N)c1c(non1)N,3.6626,55.84,-0.2738,-0.0826,0.1911,0.061348,23.39,-409.605905,-409.59942,-409.598476,-409.636631,8
21695,C(=O)c1c(non1)N,5.0225,55.27,-0.2699,-0.0916,0.1783,0.071899,24.095,-430.676386,-430.669567,-430.668623,-430.707667,8
21696,C(c1c(non1)N)O,3.627,55.94,-0.245,-0.0325,0.2125,0.096463,26.181,-431.873263,-431.866169,-431.865225,-431.904649,8
21697,NC1=NON=CC1=N,2.7822,63.16,-0.2361,-0.0714,0.1648,0.084604,25.062,-410.776246,-410.769636,-410.768692,-410.806851,8
21698,c1c(=O)c(non1)N,2.173,57.81,-0.2522,-0.0889,0.1633,0.072081,24.302,-430.667775,-430.66121,-430.660266,-430.698409,8
21699,NC1=NON=NC1=N,3.1986,59.6,-0.2507,-0.0872,0.1636,0.07177,24.723,-426.810511,-426.803774,-426.80283,-426.841482,8
21700,c1(c(=O)nnon1)N,3.9104,54.27,-0.2653,-0.1059,0.1594,0.059052,24.021,-446.699043,-446.6923,-446.691356,-446.730294,8
21701,c1cnoc1N=CN,4.3815,70.65,-0.2109,-0.0257,0.1852,0.096431,25.672,-394.78652,-394.779187,-394.778243,-394.818704,8
21702,NC=[NH+]C1=CN=N[N-]1,13.7391,75.68,-0.2007,-0.0651,0.1356,0.097134,25.85,-390.917001,-390.909674,-390.908729,-390.948937,8
21703,c1c(onn1)N=CN,6.6719,66.92,-0.2262,-0.0431,0.1832,0.083944,25.211,-410.828472,-410.821199,-410.820254,-410.860469,8
21704,c1c(nn[nH]1)N=CN,2.5902,67.91,-0.2041,0.0037,0.2077,0.097798,25.516,-390.96691,-390.959814,-390.95887,-390.998694,8
21705,NC=[NH+]C1=NC=N[N-]1,11.4705,73.24,-0.1917,-0.0586,0.1331,0.098092,25.395,-390.950251,-390.942995,-390.942051,-390.982123,8
21706,c1nc(on1)N=CN,5.273,64.72,-0.237,-0.0401,0.1969,0.085232,24.242,-410.851224,-410.844145,-410.843201,-410.883627,8
21707,c1[nH]nc(n1)N=CN,2.8975,66.25,-0.2115,0.0001,0.2116,0.098472,25.19,-390.991985,-390.984998,-390.984054,-391.023425,8
21708,c1c(n[nH]n1)N=CN,3.3815,67.04,-0.2113,-0.0096,0.2017,0.098377,25.294,-390.971446,-390.964345,-390.963401,-391.003281,8
21709,C(=Nc1n[nH]nn1)N,2.4706,63.09,-0.2257,-0.0116,0.2141,0.085974,24.46,-407.013706,-407.006506,-407.005562,-407.046051,8
21710,c1nc(no1)N=CN,3.325,61.76,-0.237,-0.0226,0.2144,0.085339,24.235,-410.846057,-410.839151,-410.838206,-410.877504,8
21711,c1c(non1)N=CN,5.9169,62.61,-0.2384,-0.0375,0.2009,0.084523,24.665,-410.806079,-410.799011,-410.798067,-410.837818,8
21712,C(=Nc1nnon1)N,6.3169,59.02,-0.2513,-0.0575,0.1938,0.072218,23.917,-426.850628,-426.843696,-426.842752,-426.882227,8
21713,C(c1c(nno1)N)N,5.1911,61.03,-0.2126,-0.0262,0.1864,0.108748,27.114,-412.007748,-412.000383,-411.999439,-412.039412,8
21714,C(c1c(onn1)N)N,5.1498,61.62,-0.2168,-0.0097,0.2071,0.108369,27.599,-412.017315,-412.009882,-412.008938,-412.048846,8
21715,[NH3+]CC1=C([O-])C=NN1,5.1589,63.72,-0.1974,0.0243,0.2217,0.122177,27.197,-395.988146,-395.980941,-395.979996,-396.019522,8
21716,[NH3+]CC1=C([O-])C=NO1,2.0762,65.15,-0.2596,-0.1015,0.1581,0.102729,31.592,-415.8251,-415.815546,-415.814602,-415.860779,8
21717,[NH3+]CC1=C([O-])N=NO1,3.3491,62.13,-0.2707,-0.1174,0.1533,0.089616,31.786,-431.87254,-431.862755,-431.861811,-431.9085,8
21718,[NH3+]CC1=C([O-])NN=N1,4.3705,59.62,-0.2172,0.0183,0.2355,0.110231,25.766,-412.033866,-412.026991,-412.026047,-412.06496,8
21719,[NH3+]CC1=C([O-])ON=C1,6.0829,59.65,-0.2189,0.0138,0.2327,0.109388,25.43,-415.851116,-415.844324,-415.843379,-415.882178,8
21720,[NH3+]CC1=C([O-])ON=N1,5.982,56.8,-0.2337,-0.0182,0.2155,0.096524,25.273,-431.895012,-431.88814,-431.887196,-431.926132,8
21721,c1c(onc1O)CN,2.2668,60.15,-0.2432,0.001,0.2441,0.10838,26.82,-415.847577,-415.840246,-415.839302,-415.879496,8
21722,C(c1nc(no1)N)N,2.2104,59.21,-0.2393,-0.0072,0.2321,0.109084,27.276,-412.040981,-412.033336,-412.032392,-412.073872,8
21723,C(c1nc(no1)O)N,3.8873,55.47,-0.2537,-0.0179,0.2358,0.096696,25.769,-431.912818,-431.905539,-431.904595,-431.945024,8
21724,[NH3+]CC1=N[N-]C(=O)O1,6.6285,74.74,-0.2525,-0.1124,0.1401,0.088345,28.55,-431.873123,-431.865586,-431.864642,-431.905188,8
21725,[NH3+]CC1=N[N-]C(O)=N1,3.9703,59.45,-0.2262,0.0286,0.2548,0.109773,26.789,-412.054483,-412.047208,-412.046264,-412.086193,8
21726,[NH3+]CC1=NNC=C1[O-],1.393,63.54,-0.198,0.0274,0.2255,0.122255,27.16,-395.991792,-395.984683,-395.983739,-396.022989,8
21727,[NH3+]CC1=NOC(=N)[N-]1,6.0165,62.82,-0.2251,-0.0204,0.2047,0.108625,26.72,-412.00957,-412.002264,-412.00132,-412.041413,8
21728,[NH3+]CC1=NOC([O-])=C1,6.7648,61.85,-0.2303,-0.0245,0.2058,0.108643,26.527,-415.852297,-415.845098,-415.844154,-415.883995,8
21729,[NH3+]CC1=NOC=C1[O-],3.7135,59.66,-0.2205,-0.0049,0.2156,0.109241,25.904,-415.84184,-415.834982,-415.834037,-415.872925,8
21730,C(c1c(non1)N)N,5.1637,59.81,-0.2359,-0.0236,0.2123,0.109339,26.778,-411.996617,-411.98946,-411.988516,-412.027953,8
21731,[NH3+]CC1=NON=C1[O-],6.3259,55.73,-0.2579,-0.0334,0.2245,0.097227,24.818,-431.873265,-431.866582,-431.865638,-431.904254,8
21732,c1c2c(no1)ocn2,2.0649,53.32,-0.2603,-0.052,0.2083,0.063339,18.712,-413.438627,-413.433766,-413.432822,-413.467572,8
21733,c1c2c(no1)onn2,3.347,52.03,-0.2868,-0.0985,0.1883,0.049232,19.437,-429.43786,-429.432586,-429.431642,-429.467197,8
21734,c1c2c(nco2)no1,3.8359,53.26,-0.2645,-0.0552,0.2093,0.063358,18.699,-413.43566,-413.430801,-413.429857,-413.464607,8
21735,c1c2c(co1)onn2,2.8101,55.42,-0.2411,-0.0745,0.1665,0.061743,20.093,-413.415821,-413.410601,-413.409657,-413.445,8
21736,c1c2c(nno2)no1,2.443,51.6,-0.2762,-0.1027,0.1734,0.049482,19.145,-429.431758,-429.426659,-429.425715,-429.460889,8
21737,c1coc2c1onc2,3.0238,57.87,-0.2379,-0.0331,0.2048,0.074936,19.86,-397.383542,-397.378455,-397.377511,-397.412665,8
21738,c1coc2c1onn2,4.1422,55.14,-0.2532,-0.062,0.1911,0.061952,19.82,-413.424158,-413.418947,-413.418003,-413.453364,8
21739,c1coc2c1cno2,3.4942,56.63,-0.2361,-0.0152,0.2209,0.074771,20.026,-397.384789,-397.37966,-397.378715,-397.413932,8
21740,O1C=CC2=C1ON=N2,4.0905,62.06,-0.2223,-0.0828,0.1395,0.060723,22.218,-413.47313,-413.466964,-413.46602,-413.503687,8
21741,c1coc2n1cnn2,6.2512,56.08,-0.2453,-0.0183,0.227,0.075479,19.678,-393.582233,-393.577159,-393.576215,-393.611318,8
21742,c1coc2n1ncn2,3.3974,56.08,-0.2505,-0.0131,0.2374,0.076166,19.268,-393.595215,-393.590215,-393.589271,-393.624257,8
21743,c1coc2n1nnn2,6.1285,52.6,-0.274,-0.0405,0.2335,0.063252,18.655,-409.604015,-409.599094,-409.59815,-409.633018,8
21744,c1c2c(nco2)on1,3.3872,53.42,-0.2573,-0.0498,0.2076,0.06346,18.603,-413.438529,-413.433628,-413.432684,-413.467554,8
21745,c1nc2c(o1)nno2,3.2853,50.79,-0.2705,-0.0785,0.1919,0.050156,18.818,-429.475671,-429.470512,-429.469568,-429.504921,8
21746,c1c2c(ocn2)on1,1.9604,52.79,-0.2557,-0.0314,0.2243,0.063095,18.908,-413.436491,-413.43153,-413.430586,-413.465544,8
21747,O1C=NC2=C1ON=N2,2.142,58.02,-0.2446,-0.0966,0.148,0.049352,20.874,-429.532719,-429.526776,-429.525832,-429.563141,8
21748,c1nc2c(o1)non2,3.6125,49.65,-0.3037,-0.0861,0.2177,0.050979,17.962,-429.457388,-429.452638,-429.451693,-429.486266,8
21749,c1cn2c(n1)ocn2,2.1261,56.4,-0.235,-0.0235,0.2115,0.0759,19.445,-393.590403,-393.58536,-393.584416,-393.61948,8
21750,c1nnc2n1nco2,4.5044,52.27,-0.2686,-0.0433,0.2253,0.063823,18.447,-409.618069,-409.61317,-409.612226,-409.64708,8
21751,c1nc2n(n1)nco2,2.5034,52.15,-0.2745,-0.0389,0.2356,0.064496,18.018,-409.629847,-409.625034,-409.62409,-409.658798,8
21752,c1nn2c(o1)nnn2,5.235,48.8,-0.3067,-0.0641,0.2426,0.051457,17.489,-425.636502,-425.631753,-425.630808,-425.665419,8
21753,c12c(non1)onn2,1.3054,49.01,-0.3119,-0.1328,0.1791,0.036614,18.857,-445.451882,-445.446612,-445.445668,-445.481324,8
21754,c1c2c(cno2)on1,0.0,53.92,-0.2732,-0.0655,0.2077,0.062811,18.897,-413.399299,-413.394348,-413.393404,-413.428368,8
21755,c1c2c(nno2)on1,2.136,51.0,-0.2864,-0.094,0.1925,0.049846,18.8,-429.436286,-429.431255,-429.430311,-429.465392,8
21756,c1c2cnoc2on1,3.1573,53.21,-0.2715,-0.0431,0.2284,0.062659,19.093,-413.405534,-413.400525,-413.399581,-413.434634,8
21757,O1N=CC2=C1ON=N2,4.2995,58.46,-0.2596,-0.105,0.1545,0.048724,21.191,-429.492222,-429.486194,-429.48525,-429.522752,8
21758,c1cn2cnoc2n1,4.3963,56.73,-0.2396,-0.0314,0.2082,0.075437,19.683,-393.574352,-393.56927,-393.568326,-393.603446,8
21759,c1nnc2n1cno2,5.2823,52.52,-0.268,-0.0536,0.2144,0.063245,18.757,-409.600485,-409.595523,-409.594579,-409.629543,8
21760,c1nc2n(n1)cno2,2.2108,52.59,-0.2819,-0.0474,0.2344,0.064022,18.279,-409.615051,-409.610184,-409.60924,-409.644042,8
21761,c1noc2n1nnn2,3.9151,49.11,-0.3049,-0.0761,0.2289,0.050892,17.82,-425.619995,-425.615165,-425.614221,-425.648984,8
21762,c12c(nno1)onn2,0.0001,48.18,-0.298,-0.1206,0.1774,0.036644,18.898,-445.469261,-445.464068,-445.463124,-445.498474,8
21763,O1N=NC2=C1ON=N2,0.7387,57.25,-0.2592,-0.0798,0.1794,0.033197,24.741,-445.56185,-445.553116,-445.552172,-445.600531,8
21764,c1cn2c(n1)onn2,2.7166,53.99,-0.2555,-0.0714,0.1841,0.062712,19.1,-409.591574,-409.586557,-409.585612,-409.62063,8
21765,c1nnc2n1nno2,2.9343,49.7,-0.2878,-0.0939,0.1939,0.050423,18.246,-425.615378,-425.610462,-425.609518,-425.644413,8
21766,c1nc2n(n1)nno2,0.7033,49.89,-0.2983,-0.0882,0.2101,0.051091,17.876,-425.630153,-425.625308,-425.624364,-425.659123,8
21767,c12nnnn1nno2,2.184,46.36,-0.327,-0.1152,0.2119,0.037876,17.478,-441.632177,-441.627357,-441.626412,-441.661154,8
21768,c1cnnccc1=O,1.4224,67.4,-0.2457,-0.1177,0.128,0.084699,22.939,-377.495885,-377.489592,-377.488648,-377.52665,8
21769,c1nc(=O)ncnn1,3.4687,54.5,-0.2565,-0.1386,0.1179,0.061022,21.083,-409.600768,-409.594916,-409.593972,-409.630764,8
21770,C#Cc1[nH]c(=O)on1,5.4297,57.74,-0.2621,-0.0592,0.2028,0.060208,23.52,-413.441652,-413.435189,-413.434244,-413.472371,8
21771,c1[nH]c(=O)c(=O)on1,5.5959,51.72,-0.2817,-0.079,0.2027,0.060965,22.133,-450.610187,-450.604025,-450.603081,-450.640858,8
21772,C#Cc1[nH]c(=O)[nH]n1,2.6904,62.64,-0.2286,-0.0375,0.1911,0.073192,24.74,-393.58885,-393.582149,-393.581204,-393.619682,8
21773,C1Cn2c1n[nH]c2=O,3.8031,59.84,-0.2183,0.0201,0.2384,0.098061,23.35,-394.783504,-394.776995,-394.776051,-394.815012,8
21774,c1c(=O)[nH]c(=O)[nH]n1,1.5987,55.13,-0.2755,-0.0736,0.2019,0.074976,22.447,-430.783131,-430.777064,-430.776119,-430.813533,8
21775,c1(=O)c(=O)[nH]nn[nH]1,2.5137,52.69,-0.2785,-0.0712,0.2073,0.06201,21.957,-446.771472,-446.765389,-446.764445,-446.801977,8
21776,c1noc(=O)c(=O)o1,3.5435,47.23,-0.3052,-0.1008,0.2044,0.047935,21.187,-470.473869,-470.467795,-470.466851,-470.504671,8
21777,C#Cc1noc(=O)o1,4.2545,54.33,-0.2866,-0.0751,0.2115,0.047625,22.077,-433.310222,-433.304031,-433.303087,-433.340786,8
21778,C(#N)c1noc(=O)o1,0.1523,48.71,-0.3214,-0.1061,0.2152,0.036958,20.279,-449.40235,-449.396469,-449.395525,-449.432743,8
21779,C1Cn2c1noc2=O,6.2901,56.41,-0.2523,-0.0054,0.2468,0.08523,22.081,-414.638898,-414.632727,-414.631783,-414.670335,8
21780,c1(=O)c(=O)onno1,1.1808,44.91,-0.3259,-0.1176,0.2083,0.034056,21.261,-486.463105,-486.456886,-486.455942,-486.494201,8
21781,c1c(nncn1)C=O,3.738,60.1,-0.2558,-0.1066,0.1492,0.07295,21.62,-393.584376,-393.578168,-393.577224,-393.615181,8
21782,c1c(ncnn1)C=O,1.7512,59.62,-0.2547,-0.1161,0.1386,0.073242,21.51,-393.590441,-393.58431,-393.583365,-393.621062,8
21783,c1c(nnnn1)C=O,4.2299,56.01,-0.2741,-0.1343,0.1397,0.059026,21.696,-409.574782,-409.568359,-409.567415,-409.606006,8
21784,c1cnnc(n1)C=O,4.8572,59.96,-0.2528,-0.0976,0.1552,0.072911,21.622,-393.585755,-393.57957,-393.578626,-393.616534,8
21785,c1nc(nnn1)C=O,3.7217,55.15,-0.2715,-0.1265,0.145,0.060138,21.19,-409.607381,-409.601117,-409.600173,-409.638386,8
21786,C(=O)c1[nH]c(=O)[nH]n1,1.5779,57.0,-0.2469,-0.0832,0.1637,0.073335,23.43,-430.762552,-430.755949,-430.755005,-430.79356,8
21787,C(=O)c1[nH]c(=O)on1,4.4332,51.5,-0.2798,-0.1053,0.1745,0.060031,22.534,-450.612079,-450.605571,-450.604627,-450.643199,8
21788,C(=O)c1noc(=O)o1,2.19,47.61,-0.311,-0.1185,0.1924,0.047506,21.145,-470.481913,-470.475677,-470.474733,-470.51285,8
21789,c1cn[nH]c1CC=O,2.2695,64.65,-0.2438,-0.0368,0.207,0.108434,25.118,-378.750333,-378.743117,-378.742173,-378.783579,8
21790,c1cnoc1CC=O,2.116,61.31,-0.2556,-0.0434,0.2122,0.095005,24.251,-398.601991,-398.594931,-398.593987,-398.634876,8
21791,c1c([nH]nn1)CC=O,3.1823,60.63,-0.2604,-0.0478,0.2125,0.096247,24.112,-394.785184,-394.778097,-394.777152,-394.818594,8
21792,c1c(onn1)CC=O,2.277,57.94,-0.269,-0.0577,0.2112,0.082391,23.878,-414.642531,-414.635495,-414.634551,-414.675178,8
21793,c1c(cn[nH]1)CC=O,1.7358,64.11,-0.2403,-0.0222,0.2181,0.10843,25.131,-378.748885,-378.741668,-378.740724,-378.782135,8
21794,c1c(nn[nH]1)CC=O,3.8345,60.42,-0.2482,-0.0273,0.221,0.096169,24.214,-394.787297,-394.780228,-394.779284,-394.820571,8
21795,c1c(con1)CC=O,2.6525,60.15,-0.2585,-0.0421,0.2164,0.095125,24.167,-398.597433,-398.590387,-398.589443,-398.63038,8
21796,c1c(nno1)CC=O,2.193,56.88,-0.2619,-0.052,0.2099,0.082487,23.756,-414.640856,-414.633837,-414.632893,-414.673823,8
21797,c1nc([nH]n1)CC=O,1.6374,59.96,-0.2581,-0.0406,0.2175,0.096943,23.922,-394.81383,-394.806792,-394.805848,-394.847105,8
21798,c1nc(on1)CC=O,1.7178,56.56,-0.2726,-0.0497,0.2229,0.083484,23.114,-414.66586,-414.658944,-414.658,-414.698845,8
21799,c1c[nH]nc1CC=O,4.049,64.25,-0.2412,-0.0215,0.2197,0.108303,25.245,-378.752228,-378.745037,-378.744093,-378.785204,8
21800,c1[nH]nc(n1)CC=O,4.7654,59.68,-0.2462,-0.0221,0.224,0.096785,24.041,-394.814462,-394.807459,-394.806515,-394.847102,8
21801,c1c(n[nH]n1)CC=O,2.3909,60.06,-0.2534,-0.0342,0.2191,0.096826,23.969,-394.792635,-394.785597,-394.784653,-394.82578,8
21802,c1conc1CC=O,2.0675,60.32,-0.2612,-0.0419,0.2193,0.09511,24.209,-398.601246,-398.594224,-398.59328,-398.634116,8
21803,c1nc(no1)CC=O,2.9073,55.94,-0.2637,-0.0427,0.221,0.083542,23.126,-414.66502,-414.658162,-414.657218,-414.697507,8
21804,c1c(non1)CC=O,1.5579,56.64,-0.2737,-0.0649,0.2087,0.082934,23.327,-414.623819,-414.616887,-414.615943,-414.656874,8
21805,C(C=O)c1nnon1,1.4196,53.05,-0.2786,-0.0845,0.1941,0.070386,22.802,-430.666858,-430.659994,-430.65905,-430.699518,8
21806,c1cnn(c1)CC=O,2.2026,64.33,-0.2478,-0.0391,0.2087,0.107825,24.866,-378.743679,-378.736488,-378.735543,-378.776951,8
21807,c1cn(nn1)CC=O,2.6527,60.46,-0.2683,-0.052,0.2163,0.095748,23.904,-394.778922,-394.771908,-394.770964,-394.811742,8
21808,c1ncn(n1)CC=O,1.4955,59.63,-0.266,-0.0479,0.218,0.096464,23.612,-394.804469,-394.797408,-394.796464,-394.83817,8
21809,c1nncn1CC=O,3.6448,59.31,-0.2615,-0.0603,0.2012,0.095719,24.002,-394.791219,-394.784073,-394.783129,-394.824904,8
21810,c1nnnn1CC=O,3.5108,56.07,-0.2867,-0.0626,0.2241,0.083636,23.003,-410.818522,-410.811561,-410.810617,-410.851713,8
21811,c1cnn(n1)CC=O,2.1963,60.57,-0.261,-0.0425,0.2184,0.096212,23.658,-394.78658,-394.779486,-394.778541,-394.820695,8
21812,c1nnn(n1)CC=O,0.8284,56.58,-0.2807,-0.0543,0.2263,0.084185,22.706,-410.824383,-410.817508,-410.816564,-410.857212,8
21813,C(C=O)n1nnnn1,2.527,52.93,-0.2964,-0.0688,0.2276,0.071152,22.168,-426.843748,-426.836814,-426.83587,-426.877919,8
21814,c1n[nH]c(=O)n1C=O,1.7037,53.74,-0.2555,-0.0556,0.1999,0.073794,22.732,-430.775379,-430.768951,-430.768006,-430.806221,8
21815,c1noc(=O)n1C=O,1.8122,50.13,-0.2916,-0.0718,0.2198,0.060742,21.539,-450.628008,-450.621825,-450.620881,-450.658727,8
21816,c1[nH]c(=O)n(n1)C=O,5.0597,54.52,-0.2564,-0.0423,0.214,0.073764,22.623,-430.773927,-430.767575,-430.766631,-430.804692,8
21817,c1nn(c(=O)o1)C=O,2.5208,50.54,-0.2827,-0.0563,0.2264,0.061113,21.32,-450.643337,-450.637216,-450.636272,-450.674012,8
21818,C(=O)n1c(=O)[nH]nn1,3.0687,50.97,-0.2861,-0.0755,0.2106,0.061061,21.959,-446.785626,-446.779307,-446.778362,-446.816433,8
21819,C(=O)n1c(=O)onn1,0.7355,47.32,-0.3175,-0.096,0.2215,0.047857,21.031,-466.641065,-466.634905,-466.633961,-466.671816,8
21820,c1cn[nH]c1NC=O,4.1651,62.91,-0.2228,-0.0102,0.2126,0.097937,24.717,-394.819343,-394.812466,-394.811521,-394.850957,8
21821,c1cnoc1NC=O,5.9285,60.77,-0.24,-0.0293,0.2107,0.084718,23.473,-414.668956,-414.662293,-414.661348,-414.700814,8
21822,c1c(onn1)NC=O,6.0318,57.4,-0.2562,-0.0498,0.2064,0.071969,23.236,-430.710275,-430.703581,-430.702637,-430.741946,8
21823,c1c(cn[nH]1)NC=O,5.5531,62.56,-0.2193,0.0063,0.2256,0.098315,24.469,-394.819428,-394.812698,-394.811754,-394.850813,8
21824,c1c(nn[nH]1)NC=O,0.7562,58.3,-0.2358,-0.0095,0.2264,0.086425,23.147,-410.864265,-410.857834,-410.85689,-410.895268,8
21825,c1c(con1)NC=O,4.2847,58.01,-0.2402,-0.022,0.2182,0.08516,23.301,-414.669791,-414.663297,-414.662353,-414.700942,8
21826,c1c(nno1)NC=O,2.8518,54.58,-0.2537,-0.0481,0.2057,0.072779,22.555,-430.715723,-430.709354,-430.70841,-430.74674,8
21827,c1nc(on1)NC=O,4.0952,55.4,-0.27,-0.0436,0.2264,0.073597,22.04,-430.737852,-430.731469,-430.730525,-430.76913,8
21828,c1c[nH]nc1NC=O,3.1385,62.47,-0.2246,0.0041,0.2287,0.098477,24.302,-394.828199,-394.821552,-394.820608,-394.859382,8
21829,c1c(n[nH]n1)NC=O,3.3079,58.18,-0.2417,-0.0152,0.2266,0.086941,23.057,-410.867802,-410.861332,-410.860388,-410.898897,8
21830,C(=O)Nc1n[nH]nn1,5.1551,54.93,-0.2614,-0.0356,0.2258,0.074337,22.169,-426.899276,-426.89281,-426.891866,-426.931027,8
21831,c1conc1NC=O,0.619,58.36,-0.2557,-0.0243,0.2314,0.085389,23.094,-414.677178,-414.670753,-414.669809,-414.708264,8
21832,c1nc(no1)NC=O,4.2393,54.32,-0.2688,-0.0379,0.231,0.073503,22.104,-430.735863,-430.729491,-430.728546,-430.767106,8
21833,c1c(non1)NC=O,3.5785,54.56,-0.2745,-0.0535,0.221,0.073164,22.249,-430.699228,-430.692917,-430.691973,-430.730261,8
21834,C(=O)Nc1nnon1,4.0758,51.27,-0.2885,-0.0799,0.2087,0.060429,21.694,-446.736321,-446.729977,-446.729033,-446.767622,8
21835,c1cn[nH]c1OC=O,1.2253,57.79,-0.2526,-0.0236,0.229,0.085072,23.416,-414.689341,-414.682662,-414.681718,-414.72097,8
21836,c1cnoc1OC=O,2.6924,55.31,-0.2656,-0.0392,0.2263,0.071798,22.457,-434.540884,-434.534348,-434.533404,-434.572503,8
21837,O=COC1=CN=NO1,2.8589,58.18,-0.2695,-0.0881,0.1814,0.057541,24.895,-450.618192,-450.610515,-450.609571,-450.651213,8
21838,c1c(cn[nH]1)OC=O,3.9091,57.41,-0.2538,-0.0098,0.2441,0.085187,23.338,-414.686791,-414.680112,-414.679168,-414.718599,8
21839,c1c(nn[nH]1)OC=O,5.3774,54.4,-0.2631,-0.0247,0.2384,0.073102,22.35,-430.727172,-430.720695,-430.719751,-430.758605,8
21840,c1c(con1)OC=O,1.0998,53.86,-0.2766,-0.0356,0.241,0.07181,22.365,-434.532949,-434.526443,-434.525499,-434.564606,8
21841,c1c(nno1)OC=O,2.481,51.04,-0.2828,-0.0651,0.2177,0.059377,21.795,-450.577136,-450.570709,-450.569765,-450.608628,8
21842,c1nc(on1)OC=O,1.6404,50.67,-0.2983,-0.0563,0.2419,0.060326,21.253,-450.603725,-450.597342,-450.596398,-450.635341,8
21843,c1c[nH]nc1OC=O,5.6743,57.76,-0.2549,-0.0059,0.249,0.08524,23.449,-414.695038,-414.688402,-414.687458,-414.726468,8
21844,c1c(n[nH]n1)OC=O,3.2847,53.78,-0.2723,-0.0284,0.2439,0.073682,22.185,-430.732594,-430.726124,-430.72518,-430.764,8
21845,c1conc1OC=O,3.973,54.21,-0.2849,-0.0354,0.2495,0.072034,22.339,-434.542025,-434.535577,-434.534633,-434.573398,8
21846,c1nc(no1)OC=O,3.4536,49.88,-0.3036,-0.0519,0.2516,0.060571,21.086,-450.604448,-450.598174,-450.59723,-450.635741,8
21847,c1c(non1)OC=O,1.5072,50.63,-0.3074,-0.0684,0.239,0.059711,21.524,-450.561793,-450.555422,-450.554478,-450.593229,8
21848,C(=O)Oc1nnon1,1.2836,47.1,-0.3255,-0.0959,0.2296,0.047295,20.818,-466.602569,-466.596288,-466.595344,-466.633945,8
21849,C#Cc1cn[nH]c1O,2.2514,64.98,-0.2168,0.0146,0.2314,0.084672,26.097,-377.511131,-377.504186,-377.503242,-377.542109,8
21850,C#Cc1c(cn[nH]1)O,2.7241,66.92,-0.2167,-0.0196,0.1971,0.084489,26.247,-377.504606,-377.49759,-377.496646,-377.535653,8
21851,C#Cc1c(nn[nH]1)O,2.3667,63.46,-0.229,-0.0345,0.1945,0.072822,24.777,-393.546675,-393.540021,-393.539077,-393.577437,8
21852,c1c(c2n(n1)CC2)O,1.5887,64.93,-0.2056,0.0318,0.2374,0.109403,24.568,-378.693802,-378.687145,-378.686201,-378.724907,8
21853,C1Cn2c1c(nn2)O,3.7835,61.17,-0.2229,0.0064,0.2293,0.09781,23.243,-394.737688,-394.731481,-394.730537,-394.768089,8
21854,OC1=CC(=N)C=NN1,3.3219,66.03,-0.2047,-0.0306,0.1741,0.097863,25.432,-394.788323,-394.781689,-394.780745,-394.818969,8
21855,OC1=CC(=N)N=NN1,5.6492,63.08,-0.2223,-0.0582,0.1641,0.084476,25.269,-410.808117,-410.80125,-410.800306,-410.839277,8
21856,OC1=CC(=N)N=NO1,2.0402,55.46,-0.2558,-0.0289,0.2269,0.06638,29.661,-430.781724,-430.771736,-430.770792,-430.821326,8
21857,OC1=CC(=N)NN=C1,3.4887,66.0,-0.2072,-0.0483,0.1589,0.097719,25.37,-394.790343,-394.783767,-394.782823,-394.820915,8
21858,OC1=CC(=O)N=NO1,2.2593,49.63,-0.2662,-0.0582,0.208,0.054717,28.379,-450.681937,-450.672081,-450.671137,-450.722618,8
21859,OC1=CC=NNC1=N,2.4955,66.15,-0.2039,-0.0386,0.1653,0.098238,24.873,-394.788955,-394.782547,-394.781603,-394.819391,8
21860,OC1=CC=NOC1=N,1.442,61.91,-0.2384,-0.0632,0.1752,0.085193,23.491,-414.65203,-414.645889,-414.644945,-414.682278,8
21861,c1cnoc(=O)c1O,3.4973,56.5,-0.2602,-0.0777,0.1825,0.073088,22.48,-434.54994,-434.543961,-434.543016,-434.580083,8
21862,c1c(nnn1C=O)O,3.9169,56.33,-0.2525,-0.0734,0.1791,0.072446,23.265,-430.721562,-430.715065,-430.714121,-430.752383,8
21863,c1c(c(cnn1)O)O,5.0222,58.93,-0.23,-0.0269,0.2031,0.085132,24.354,-414.675937,-414.66954,-414.668596,-414.706257,8
21864,OC1=CN=NOC1=N,3.5313,59.24,-0.2545,-0.0851,0.1694,0.071651,24.009,-430.669302,-430.662801,-430.661857,-430.700097,8
21865,OC1=CNN=CC1=N,4.7604,67.34,-0.1952,-0.0243,0.1709,0.097971,25.43,-394.776419,-394.769804,-394.76886,-394.806996,8
21866,OC1=NC(=N)C=NN1,3.7526,60.86,-0.2318,-0.0427,0.1891,0.086768,23.827,-410.860459,-410.854115,-410.853171,-410.891067,8
21867,OC1=NC(=N)C=NO1,2.4215,57.26,-0.2638,-0.0654,0.1984,0.073158,22.969,-430.705592,-430.699369,-430.698425,-430.736191,8
21868,OC1=NC(=N)N=NN1,4.2624,57.56,-0.2537,-0.0724,0.1814,0.073923,23.135,-426.881535,-426.875284,-426.874339,-426.912251,8
21869,OC1=NC(=N)N=NO1,0.9469,50.55,-0.2776,-0.0348,0.2428,0.055036,28.842,-446.856209,-446.846243,-446.845299,-446.896172,8
21870,OC1=NC(=N)NN=N1,1.7033,57.22,-0.2525,-0.089,0.1635,0.074741,22.51,-426.888694,-426.882642,-426.881698,-426.919066,8
21871,OC1=NC(=N)ON=N1,3.0724,53.93,-0.2771,-0.1159,0.1612,0.060159,22.59,-446.731116,-446.72487,-446.723926,-446.762104,8
21872,C(#N)c1nc([nH]n1)O,6.1473,55.04,-0.2709,-0.0424,0.2285,0.062973,22.463,-409.676885,-409.670668,-409.669724,-409.707329,8
21873,c1c(=O)nc(on1)O,3.9905,51.6,-0.2688,-0.0814,0.1873,0.060624,22.099,-450.597637,-450.591532,-450.590588,-450.628242,8
21874,OC1=NC(=O)N=NO1,1.6385,45.56,-0.2975,-0.0296,0.2679,0.044471,26.631,-466.765846,-466.756313,-466.755368,-466.80586,8
21875,c1(=O)[nH]nnc(n1)O,3.4265,51.74,-0.2711,-0.0997,0.1714,0.062395,21.482,-446.789041,-446.783153,-446.782209,-446.819332,8
21876,c1nc(n(n1)C=O)O,3.9764,54.35,-0.2698,-0.0538,0.216,0.073746,22.591,-430.756066,-430.749724,-430.74878,-430.786794,8
21877,OC1=NC=NNC1=N,1.2274,61.57,-0.2223,-0.0532,0.1691,0.086936,23.507,-410.852385,-410.8462,-410.845256,-410.882759,8
21878,OC1=NC=NOC1=N,2.1525,57.53,-0.256,-0.0781,0.1779,0.073279,22.77,-430.700425,-430.694255,-430.693311,-430.731027,8
21879,c1nc(c(=O)on1)O,4.0927,52.13,-0.277,-0.0927,0.1843,0.061119,21.834,-450.598444,-450.592449,-450.591505,-450.628822,8
21880,c1cn(nc1O)C=O,3.2796,61.03,-0.2489,-0.044,0.2049,0.085182,23.738,-414.696449,-414.690024,-414.68908,-414.727178,8
21881,c1nc(nn1C=O)O,4.1837,56.03,-0.2633,-0.0621,0.2012,0.073654,22.595,-430.75513,-430.748826,-430.747882,-430.785832,8
21882,c1c(nn(n1)C=O)O,3.7219,57.22,-0.2645,-0.0649,0.1996,0.073385,22.736,-430.733716,-430.727388,-430.726444,-430.764376,8
21883,C(=O)n1nc(nn1)O,2.4816,52.39,-0.2862,-0.0911,0.1951,0.061015,21.905,-446.769004,-446.762749,-446.761805,-446.799656,8
21884,c1c2n(nc1O)CC2,2.5883,64.92,-0.2117,0.0286,0.2403,0.109739,24.196,-378.706658,-378.700274,-378.69933,-378.737313,8
21885,C1Cn2c1nc(n2)O,3.6975,60.15,-0.2278,0.0171,0.2449,0.098259,23.011,-394.767915,-394.761678,-394.760734,-394.798636,8
21886,c1cc(nnc1O)O,1.4255,59.64,-0.2354,-0.0515,0.1839,0.085659,23.767,-414.695732,-414.689624,-414.688679,-414.725833,8
21887,C#Cc1cc(n[nH]1)O,1.7016,67.18,-0.2251,-0.0217,0.2033,0.084667,26.077,-377.513251,-377.506349,-377.505404,-377.544104,8
21888,c1c([nH]nc1O)C#N,2.8889,60.96,-0.2494,-0.0472,0.2022,0.074413,23.874,-393.615585,-393.60908,-393.608136,-393.646247,8
21889,OC1=NNC(=N)C=C1,2.3207,65.61,-0.2022,-0.0526,0.1497,0.097983,25.192,-394.796642,-394.790152,-394.789208,-394.82716,8
21890,OC1=NNC(=N)C=N1,0.7737,61.74,-0.2136,-0.079,0.1346,0.08629,24.075,-410.844351,-410.838009,-410.837065,-410.874906,8
21891,c1cc(n[nH]c1=O)O,3.0255,59.81,-0.2266,-0.0636,0.163,0.086164,23.808,-414.703352,-414.697149,-414.696204,-414.733638,8
21892,c1c(=O)[nH]nc(n1)O,2.5132,55.95,-0.2408,-0.0876,0.1532,0.074335,22.763,-430.747841,-430.741786,-430.740842,-430.778088,8
21893,c1c([nH]nc1O)C=O,1.2553,60.83,-0.2397,-0.0676,0.1722,0.085275,24.399,-414.694059,-414.687388,-414.686444,-414.724961,8
21894,C#Cc1c[nH]nc1O,2.4563,65.34,-0.2174,0.0009,0.2183,0.084691,26.183,-377.512688,-377.50578,-377.504836,-377.543566,8
21895,c1c(c(n[nH]1)O)C#N,5.641,59.33,-0.2504,-0.0225,0.2279,0.074762,23.68,-393.618946,-393.612519,-393.611575,-393.649586,8
21896,c1c(c(n[nH]1)O)C=O,3.7757,59.05,-0.2447,-0.0402,0.2045,0.085509,24.343,-414.69377,-414.687102,-414.686157,-414.72473,8
21897,OC1=NNC=CC1=N,4.648,66.16,-0.1993,-0.021,0.1783,0.098533,25.123,-394.794414,-394.787931,-394.786987,-394.82486,8
21898,C#Cc1c(n[nH]n1)O,1.6677,61.62,-0.2328,-0.025,0.2078,0.073139,24.822,-393.549805,-393.543125,-393.542181,-393.580555,8
21899,C(#N)c1c(n[nH]n1)O,5.4018,55.71,-0.2671,-0.0502,0.2169,0.062994,22.499,-409.652808,-409.646568,-409.645624,-409.683332,8
21900,C(=O)c1c(n[nH]n1)O,4.4227,55.42,-0.2554,-0.0607,0.1946,0.073641,23.239,-430.726315,-430.719795,-430.718851,-430.757232,8
21901,C#Cc1cc(no1)O,1.7108,63.86,-0.2498,-0.0461,0.2036,0.071756,24.606,-397.361725,-397.355146,-397.354202,-397.392402,8
21902,c1c(onc1O)C#N,3.757,57.45,-0.2824,-0.0734,0.209,0.061327,22.57,-413.460692,-413.454465,-413.453521,-413.491198,8
21903,OC1=NOC(=N)C=C1,2.6342,61.8,-0.2343,-0.0733,0.161,0.084574,24.231,-414.645534,-414.63915,-414.638206,-414.676137,8
21904,OC1=NOC(=N)C=N1,1.0106,57.57,-0.2517,-0.0969,0.1548,0.072829,23.139,-430.691831,-430.685582,-430.684637,-430.722465,8
21905,C#Cc1nc(no1)O,3.149,58.81,-0.2662,-0.066,0.2002,0.060241,23.389,-413.423301,-413.416894,-413.41595,-413.453885,8
21906,C(#N)c1nc(no1)O,2.7756,52.87,-0.2967,-0.0957,0.201,0.04963,21.505,-429.518512,-429.512429,-429.511485,-429.548924,8
21907,c1cc(=O)onc1O,4.4059,55.92,-0.2593,-0.0873,0.172,0.072431,23.213,-434.545669,-434.539476,-434.538532,-434.57609,8
21908,c1c(=O)onc(n1)O,2.4159,51.9,-0.275,-0.1133,0.1616,0.060622,22.169,-450.588878,-450.582814,-450.58187,-450.619329,8
21909,c1c(onc1O)C=O,3.7112,56.94,-0.2749,-0.0853,0.1896,0.071939,23.347,-434.536296,-434.529783,-434.528839,-434.567223,8
21910,C(=O)c1nc(no1)O,3.6952,52.01,-0.2875,-0.1054,0.1821,0.060331,22.3,-450.597429,-450.591037,-450.590093,-450.628309,8
21911,C#Cc1conc1O,1.1864,61.05,-0.2453,-0.028,0.2173,0.071814,24.734,-397.361082,-397.354475,-397.353531,-397.391829,8
21912,c1c(c(no1)O)C#N,2.5662,55.32,-0.2871,-0.0532,0.2339,0.061627,22.488,-413.464232,-413.458025,-413.45708,-413.49479,8
21913,c1c(c(no1)O)C=O,1.7746,54.61,-0.2648,-0.0656,0.1992,0.072257,23.279,-434.539298,-434.53278,-434.531835,-434.570275,8
21914,c1conc(c1=O)O,2.8034,56.23,-0.2555,-0.0639,0.1917,0.07278,22.975,-434.530794,-434.524673,-434.523729,-434.56112,8
21915,OC1CN2N=CC=C12,1.3183,64.26,-0.2459,0.0157,0.2616,0.109807,23.948,-378.696417,-378.690051,-378.689107,-378.727091,8
21916,OC1CN2N=CN=C12,2.5019,59.52,-0.2645,0.0015,0.266,0.098212,22.861,-394.753396,-394.747159,-394.746215,-394.784026,8
21917,OC1CN2N=NC=C12,3.6486,60.24,-0.2614,-0.0035,0.2579,0.097642,23.085,-394.729775,-394.723546,-394.722602,-394.760307,8
21918,c1c(c([nH]n1)CO)O,2.4625,60.1,-0.206,0.0248,0.2308,0.108251,27.602,-415.861201,-415.853448,-415.852504,-415.89369,8
21919,C(c1c(nn[nH]1)O)O,4.2334,56.51,-0.2224,0.0018,0.2242,0.096578,26.161,-431.906612,-431.899239,-431.898295,-431.938841,8
21920,C(c1c(nno1)O)O,2.5445,52.98,-0.2485,-0.0446,0.2039,0.082761,25.741,-451.758862,-451.751481,-451.750537,-451.791202,8
21921,c1c(c([nH]n1)O)CO,1.8665,59.04,-0.2131,0.0364,0.2495,0.109654,26.262,-415.872085,-415.865092,-415.864148,-415.903301,8
21922,c1c([nH]nc1O)CO,1.4423,59.9,-0.2197,0.0178,0.2374,0.108837,27.169,-415.874484,-415.867102,-415.866158,-415.906389,8
21923,c1c(onc1O)CO,1.1684,56.41,-0.2528,-0.0077,0.2451,0.095653,26.019,-435.725372,-435.718189,-435.717245,-435.757266,8
21924,c1c(nncn1)CO,3.084,61.33,-0.2354,-0.0699,0.1656,0.096616,24.302,-394.778287,-394.771343,-394.770398,-394.810342,8
21925,c1c(ncnn1)CO,4.3854,61.35,-0.2346,-0.0691,0.1656,0.096616,24.275,-394.779471,-394.772554,-394.77161,-394.811245,8
21926,c1c(nnnn1)CO,5.7701,57.67,-0.254,-0.0883,0.1657,0.082908,24.237,-410.773099,-410.766052,-410.765107,-410.805077,8
21927,c1c(c(n[nH]1)O)CO,0.9966,59.32,-0.2142,0.0338,0.248,0.108237,27.646,-415.870226,-415.862484,-415.86154,-415.903267,8
21928,c1c(c(no1)O)CO,3.0578,55.62,-0.2519,0.002,0.254,0.095504,26.136,-435.720906,-435.713554,-435.71261,-435.75321,8
21929,C(c1[nH]nc(n1)O)O,4.4744,55.37,-0.2289,0.018,0.2469,0.097008,26.087,-431.940321,-431.932888,-431.931944,-431.97306,8
21930,C(c1nc(no1)O)O,2.378,51.84,-0.2701,-0.0268,0.2433,0.084034,24.947,-451.790591,-451.783467,-451.782523,-451.822964,8
21931,c1cnnc(n1)CO,3.6849,61.94,-0.2505,-0.0849,0.1656,0.096723,23.986,-394.782809,-394.776097,-394.775153,-394.814262,8
21932,c1nc(nnn1)CO,2.4676,57.63,-0.2671,-0.1056,0.1615,0.083828,23.588,-410.806923,-410.800033,-410.799088,-410.839557,8
21933,C(c1[nH]c(=O)[nH]n1)O,4.3077,56.08,-0.2208,0.01,0.2307,0.097019,26.2,-431.954171,-431.946822,-431.945878,-431.986171,8
21934,c1c(n[nH]c1O)CO,1.918,59.9,-0.2156,0.0366,0.2521,0.10799,27.828,-415.866527,-415.858806,-415.857862,-415.898908,8
21935,c1c(c(n[nH]1)CO)O,1.7042,59.46,-0.2095,0.018,0.2275,0.1094,26.669,-415.867909,-415.860843,-415.859899,-415.899156,8
21936,C(c1c(n[nH]n1)O)O,2.2491,55.77,-0.2396,-0.0077,0.2319,0.097124,26.174,-431.912378,-431.905024,-431.90408,-431.944757,8
21937,OCC1=NOC(=N)O1,1.4831,53.66,-0.261,-0.015,0.246,0.083242,24.891,-451.773511,-451.766442,-451.765498,-451.805262,8
21938,C(c1[nH]c(=O)on1)O,6.8173,52.5,-0.2564,-0.0018,0.2546,0.083398,25.318,-451.803412,-451.79601,-451.795065,-451.836445,8
21939,C(c1noc(=O)o1)O,5.2601,48.93,-0.2863,-0.0172,0.2691,0.07094,23.872,-471.676354,-471.6693,-471.668356,-471.708539,8
21940,C(c1c(non1)O)O,2.7879,52.17,-0.2766,-0.043,0.2336,0.083338,25.292,-451.745365,-451.738204,-451.73726,-451.777298,8
21941,c1cn[nH]c1CCO,2.4235,66.64,-0.2342,0.0241,0.2583,0.132473,27.678,-379.937415,-379.929613,-379.928669,-379.970684,8
21942,c1cnoc1CCO,2.5196,63.49,-0.2547,-0.0098,0.2449,0.119246,26.681,-399.790492,-399.782884,-399.78194,-399.823451,8
21943,c1c([nH]nn1)CCO,4.5081,62.85,-0.2529,0.0002,0.2531,0.120332,26.655,-395.973372,-395.965728,-395.964784,-396.006485,8
21944,c1c(onn1)CCO,3.5617,60.05,-0.2718,-0.0376,0.2342,0.106676,26.24,-415.832124,-415.824528,-415.823584,-415.865066,8
21945,c1c(cn[nH]1)CCO,2.2791,66.32,-0.2358,0.0238,0.2596,0.132446,27.722,-379.93514,-379.92734,-379.926396,-379.968347,8
21946,c1c(nn[nH]1)CCO,3.3191,62.9,-0.2492,-0.0023,0.2469,0.120443,26.685,-395.97472,-395.967161,-395.966217,-396.007694,8
21947,c1c(con1)CCO,2.9016,62.54,-0.2574,-0.0114,0.2461,0.119271,26.646,-399.785245,-399.777636,-399.776692,-399.818305,8
21948,c1c(nno1)CCO,2.5095,59.44,-0.2656,-0.0415,0.2241,0.106851,26.156,-415.829764,-415.822269,-415.821325,-415.862616,8
21949,c1nc([nH]n1)CCO,2.0273,62.39,-0.2565,0.0093,0.2658,0.121274,26.345,-396.002313,-395.994776,-395.993831,-396.035405,8
21950,c1nc(on1)CCO,2.4366,58.65,-0.2789,-0.0239,0.255,0.1076,25.586,-415.855848,-415.848338,-415.847394,-415.88923,8
21951,c1c[nH]nc1CCO,2.8859,66.56,-0.2415,0.0244,0.2659,0.132255,27.839,-379.937794,-379.929953,-379.929008,-379.971475,8
21952,c1[nH]nc(n1)CCO,3.1438,62.35,-0.2592,0.0096,0.2688,0.12096,26.514,-396.001457,-395.993881,-395.992936,-396.034362,8
21953,c1c(n[nH]n1)CCO,1.3423,62.39,-0.2618,-0.004,0.2579,0.120953,26.473,-395.979656,-395.972032,-395.971088,-396.012968,8
21954,C(CO)c1n[nH]nn1,1.3936,58.8,-0.2706,-0.0288,0.2418,0.108877,25.449,-412.020443,-412.013037,-412.012092,-412.053597,8
21955,c1conc1CCO,1.4322,62.65,-0.2612,-0.0064,0.2548,0.119062,26.82,-399.788574,-399.780947,-399.780003,-399.821672,8
21956,c1nc(no1)CCO,2.2378,58.63,-0.2734,-0.0278,0.2456,0.107943,25.501,-415.854064,-415.846702,-415.845758,-415.886761,8
21957,c1c(non1)CCO,2.699,58.9,-0.2776,-0.0423,0.2353,0.106977,25.877,-415.812817,-415.805309,-415.804365,-415.845908,8
21958,C(CO)c1nnon1,2.3369,55.71,-0.2871,-0.0734,0.2136,0.094864,25.142,-431.857319,-431.84997,-431.849026,-431.890141,8
21959,c1cnn(c1)CCO,1.0263,66.92,-0.2399,0.021,0.261,0.132427,27.175,-379.933044,-379.925419,-379.924475,-379.966024,8
21960,c1cn(nn1)CCO,3.0896,62.87,-0.2587,-0.0019,0.2567,0.12033,26.239,-395.969262,-395.961759,-395.960815,-396.002219,8
21961,c1ncn(n1)CCO,2.3734,62.32,-0.2621,0.006,0.2681,0.121178,25.88,-395.994886,-395.987453,-395.986509,-396.027607,8
21962,c1nncn1CCO,5.699,61.73,-0.2499,0.0162,0.2661,0.120315,26.304,-395.982031,-395.974421,-395.973477,-396.01507,8
21963,c1nnnn1CCO,4.7431,58.66,-0.2843,-0.0179,0.2663,0.108308,25.293,-412.01028,-412.002881,-412.001937,-412.043188,8
21964,c1cnn(n1)CCO,1.5093,63.11,-0.2598,-0.0026,0.2572,0.120736,26.013,-395.97608,-395.968518,-395.967574,-396.009281,8
21965,c1nnn(n1)CCO,3.1025,59.05,-0.2879,-0.0254,0.2625,0.108617,25.081,-412.015332,-412.00789,-412.006946,-412.048397,8
21966,C(CO)n1nnnn1,4.6819,55.29,-0.3004,-0.0473,0.2531,0.095755,24.476,-428.036303,-428.028908,-428.027963,-428.069497,8
21967,c1cc([nH]c1)N(=O)=O,4.5438,63.79,-0.2488,-0.0775,0.1713,0.085713,22.756,-414.619764,-414.613625,-414.61268,-414.650298,8
21968,c1cc(oc1)N(=O)=O,4.8973,59.02,-0.2676,-0.0884,0.1793,0.072826,21.629,-434.476794,-434.470778,-434.469834,-434.507435,8
21969,c1c(ocn1)N(=O)=O,2.8899,53.78,-0.2935,-0.1027,0.1908,0.061363,20.427,-450.531303,-450.525428,-450.524484,-450.561932,8
21970,c1coc(n1)N(=O)=O,4.8413,54.13,-0.289,-0.1037,0.1853,0.061029,20.567,-450.526336,-450.520429,-450.519485,-450.557134,8
21971,c1c[nH]cc1N(=O)=O,6.3043,60.8,-0.2448,-0.0631,0.1817,0.085739,22.942,-414.617625,-414.611411,-414.610467,-414.648341,8
21972,c1c(nc[nH]1)N(=O)=O,7.232,56.54,-0.2664,-0.0704,0.1961,0.07413,21.646,-430.671616,-430.665586,-430.664642,-430.70232,8
21973,c1cocc1N(=O)=O,3.8849,55.97,-0.2652,-0.082,0.1832,0.072927,21.706,-434.478256,-434.47222,-434.471276,-434.508961,8
21974,c1c(nco1)N(=O)=O,4.5429,51.86,-0.2904,-0.0896,0.2008,0.061327,20.514,-450.533527,-450.527647,-450.526703,-450.564233,8
21975,c1cnoc1N(=O)=O,3.8306,53.55,-0.3081,-0.1126,0.1955,0.060579,20.768,-450.492756,-450.486813,-450.485869,-450.523509,8
21976,c1c(onn1)N(=O)=O,1.7786,49.65,-0.3229,-0.1303,0.1926,0.047835,20.424,-466.527948,-466.521971,-466.521026,-466.558835,8
21977,c1c(cn[nH]1)N(=O)=O,4.5677,56.21,-0.2858,-0.0781,0.2078,0.074365,21.531,-430.654601,-430.64858,-430.647636,-430.685269,8
21978,c1c(con1)N(=O)=O,1.4566,52.18,-0.3077,-0.0983,0.2095,0.060817,20.741,-450.497687,-450.491756,-450.490812,-450.528391,8
21979,c1c(nno1)N(=O)=O,3.0014,49.41,-0.3176,-0.1063,0.2113,0.047686,20.718,-466.533735,-466.527697,-466.526753,-466.564531,8
21980,c1nc(on1)N(=O)=O,2.594,48.57,-0.3245,-0.1276,0.1969,0.048818,19.71,-466.545965,-466.540112,-466.539168,-466.577027,8
21981,c1c[nH]nc1N(=O)=O,6.275,56.08,-0.2825,-0.0766,0.2059,0.074109,21.646,-430.6521,-430.64606,-430.645116,-430.682885,8
21982,c1[nH]nc(n1)N(=O)=O,6.6421,51.63,-0.2917,-0.086,0.2057,0.062384,20.44,-446.705594,-446.699678,-446.698733,-446.73666,8
21983,c1c(n[nH]n1)N(=O)=O,3.906,51.9,-0.3011,-0.0935,0.2076,0.062545,20.4,-446.688362,-446.682482,-446.681538,-446.719094,8
21984,c1conc1N(=O)=O,4.6226,51.71,-0.3041,-0.1019,0.2023,0.060603,20.802,-450.493176,-450.487223,-450.486279,-450.524101,8
21985,c1nc(no1)N(=O)=O,4.1545,47.46,-0.3151,-0.1119,0.2032,0.048901,19.672,-466.548854,-466.543002,-466.542058,-466.580205,8
21986,c1c(non1)N(=O)=O,2.0828,48.13,-0.3254,-0.1226,0.2028,0.048319,19.982,-466.511716,-466.505862,-466.504918,-466.542569,8
21987,c1(nnon1)N(=O)=O,1.2847,44.83,-0.336,-0.1356,0.2004,0.035547,19.569,-482.546002,-482.540123,-482.539178,-482.577188,8
21988,Cc1cc(=NO)cc[nH]1,4.2947,85.73,-0.1676,0.0039,0.1716,0.136762,32.592,-418.010155,-418.001557,-418.000613,-418.043077,9
21989,Cc1cc(=NO)cco1,1.6399,81.14,-0.193,-0.015,0.1779,0.124331,30.924,-437.879025,-437.870831,-437.869887,-437.911675,9
21990,c1c[nH]c(cc1=NO)N,4.3549,82.17,-0.1658,0.0036,0.1694,0.126258,32.015,-434.058691,-434.050463,-434.049519,-434.091064,9
21991,c1coc(cc1=NO)N,2.8223,77.67,-0.1814,-0.0097,0.1717,0.113473,30.854,-453.929909,-453.921875,-453.920931,-453.962234,9
21992,c1c[nH]c(cc1=NO)O,3.4489,76.5,-0.1682,0.0009,0.1691,0.113433,31.284,-453.939232,-453.931061,-453.930117,-453.971641,9
21993,c1coc(cc1=NO)O,2.7894,72.57,-0.1907,-0.0179,0.1728,0.100941,29.664,-473.807948,-473.800129,-473.799185,-473.840159,9
21994,Cn1ccc(=NO)cc1,4.2675,87.27,-0.1677,0.0,0.1677,0.137074,31.591,-417.997627,-417.989148,-417.988204,-418.030839,9
21995,Cc1c[nH]ccc1=NO,3.8013,84.01,-0.1691,0.0045,0.1736,0.137165,32.38,-418.008742,-418.000303,-417.999359,-418.041371,9
21996,Cc1coccc1=NO,0.8485,78.84,-0.1957,-0.0157,0.18,0.124715,30.75,-437.875456,-437.867363,-437.866419,-437.90793,9
21997,c1c[nH]cc(c1=NO)N,3.5764,81.95,-0.1593,0.0086,0.168,0.126292,32.321,-434.058244,-434.049969,-434.049025,-434.090544,9
21998,c1cocc(c1=NO)N,1.2408,76.71,-0.185,-0.0144,0.1706,0.113897,30.648,-453.923983,-453.916088,-453.915143,-453.956084,9
21999,c1c[nH]cc(c1=NO)O,4.8745,77.57,-0.1648,0.0059,0.1707,0.113475,31.337,-453.926963,-453.91879,-453.917846,-453.95933,9
22000,c1cccc(=NO)cc1,1.237,90.77,-0.1925,-0.0664,0.1261,0.126654,29.239,-400.735151,-400.727601,-400.726657,-400.767432,9
22001,c1ccncc(=NO)c1,1.3607,85.72,-0.2097,-0.067,0.1427,0.114047,28.62,-416.777187,-416.769705,-416.768761,-416.809292,9
22002,c1cncncc1=NO,1.7906,79.42,-0.2276,-0.0756,0.152,0.102068,27.774,-432.826591,-432.819215,-432.818271,-432.858531,9
22003,c1cncc(=NO)cn1,1.382,80.6,-0.2282,-0.071,0.1572,0.10197,27.706,-432.821519,-432.814147,-432.813203,-432.853568,9
22004,CC(=NO)c1ccc[nH]1,2.0585,84.45,-0.191,-0.0136,0.1775,0.136272,32.376,-418.010397,-418.001645,-418.000701,-418.044422,9
22005,CC(=NO)c1cnc[nH]1,3.7004,79.0,-0.2072,-0.0243,0.1829,0.124968,30.953,-434.068077,-434.059539,-434.058595,-434.102079,9
22006,CC(=N[O-])C1=[NH+]C=CN1,7.7136,83.68,-0.1598,-0.0201,0.1397,0.124267,31.195,-434.04394,-434.035455,-434.034511,-434.077241,9
22007,CC(=NO)c1cc[nH]c1,2.6965,81.74,-0.199,0.0011,0.2001,0.136226,32.484,-418.010735,-418.001889,-418.000944,-418.04545,9
22008,CC(=N[O-])C1=CNC=[NH+]1,11.4072,87.58,-0.1339,-0.0313,0.1026,0.123921,31.354,-434.011591,-434.003165,-434.00222,-434.044705,9
22009,CC(=NO)c1ccn[nH]1,2.2835,78.56,-0.2206,-0.0314,0.1891,0.125136,30.841,-434.051636,-434.043141,-434.042196,-434.085502,9
22010,Cc1cc(=NO)cn[nH]1,3.3021,82.53,-0.1825,-0.0253,0.1572,0.124956,31.488,-434.037582,-434.02913,-434.028186,-434.07055,9
22011,Cc1cc(=NO)cno1,1.9033,78.53,-0.2113,-0.0495,0.1618,0.111612,30.337,-453.886281,-453.878103,-453.877159,-453.919059,9
22012,Cc1c[nH]ncc1=NO,2.7537,80.78,-0.1835,-0.0247,0.1589,0.125318,31.245,-434.036527,-434.028246,-434.027302,-434.069167,9
22013,Cc1concc1=NO,2.2074,76.08,-0.2137,-0.0503,0.1635,0.112023,30.104,-453.882602,-453.87455,-453.873605,-453.915166,9
22014,Cc1c(=NO)cc[nH]n1,2.4054,80.55,-0.1842,-0.0155,0.1686,0.125153,31.356,-434.040915,-434.032651,-434.031707,-434.073524,9
22015,Cc1c(=NO)cn[nH]n1,0.4922,77.17,-0.2004,-0.0367,0.1638,0.11316,30.37,-450.070358,-450.062165,-450.06122,-450.10312,9
22016,Cc1c(=NO)ccon1,1.7889,75.86,-0.2152,-0.0414,0.1739,0.111915,30.177,-453.887952,-453.879923,-453.878979,-453.920479,9
22017,Cc1c(=NO)cnon1,3.7255,72.78,-0.2387,-0.0689,0.1698,0.099309,29.56,-469.89848,-469.890507,-469.889563,-469.931063,9
22018,Cn1ccc(=NO)cn1,3.0788,84.19,-0.1814,-0.0276,0.1539,0.124944,30.713,-434.026804,-434.018397,-434.017453,-434.060182,9
22019,Cn1ncc(=NO)cn1,1.0444,81.07,-0.1974,-0.0394,0.1581,0.112886,29.76,-450.058739,-450.050457,-450.049513,-450.092107,9
22020,c1c(=NO)cn[nH]c1N,3.8736,78.91,-0.1782,-0.0241,0.154,0.114236,31.183,-450.086116,-450.077935,-450.07699,-450.118574,9
22021,c1c(=NO)cnoc1N,2.7022,75.2,-0.1954,-0.0444,0.151,0.100661,30.394,-469.938455,-469.930406,-469.929461,-469.970915,9
22022,c1c(c(=NO)cn[nH]1)N,3.3343,79.18,-0.1706,-0.0168,0.1538,0.114613,31.125,-450.08668,-450.078628,-450.077684,-450.118874,9
22023,c1c(=NO)c(con1)N,3.2102,74.54,-0.1978,-0.0462,0.1516,0.10124,30.002,-469.930835,-469.922984,-469.92204,-469.962997,9
22024,c1c[nH]nc(c1=NO)N,1.7136,78.01,-0.1745,-0.0072,0.1673,0.114653,31.187,-450.099015,-450.090987,-450.090043,-450.131159,9
22025,c1c(=NO)c(n[nH]n1)N,1.7492,75.02,-0.1874,-0.0303,0.157,0.102764,30.168,-466.128985,-466.121065,-466.12012,-466.16115,9
22026,c1conc(c1=NO)N,1.9741,72.92,-0.2075,-0.0345,0.173,0.101391,29.986,-469.944952,-469.937141,-469.936197,-469.977052,9
22027,c1c(=NO)c(non1)N,4.4006,70.32,-0.2249,-0.0651,0.1598,0.088797,29.338,-485.955012,-485.947265,-485.946321,-485.987145,9
22028,c1cnnccc1=NO,2.86,80.97,-0.2286,-0.0977,0.1309,0.101461,27.971,-432.784441,-432.77704,-432.776096,-432.816461,9
22029,c1c(=NO)cn[nH]c1O,3.1281,74.36,-0.1871,-0.0321,0.155,0.101303,30.285,-469.960044,-469.951994,-469.95105,-469.992445,9
22030,c1c(c(=NO)cn[nH]1)O,3.9765,74.68,-0.1784,-0.0212,0.1571,0.101801,30.088,-469.954863,-469.946937,-469.945993,-469.987113,9
22031,c1c[nH]c(cc1=NO)F,3.4871,72.66,-0.1785,-0.0084,0.1701,0.100919,29.654,-477.959348,-477.95149,-477.950546,-477.991673,9
22032,c1coc(cc1=NO)F,1.2662,68.1,-0.2039,-0.0267,0.1772,0.088912,27.662,-497.827754,-497.820448,-497.819504,-497.859654,9
22033,c1c[nH]cc(c1=NO)F,4.5644,73.57,-0.1765,-0.0037,0.1728,0.10135,29.462,-477.952456,-477.944717,-477.943772,-477.984588,9
22034,c1cocc(c1=NO)F,1.885,68.73,-0.2044,-0.0275,0.1769,0.089022,27.68,-497.816951,-497.809641,-497.808697,-497.848832,9
22035,c1c(=NO)cn[nH]c1F,1.5935,69.44,-0.1943,-0.0386,0.1557,0.089171,28.492,-493.984916,-493.977273,-493.976329,-494.017154,9
22036,c1c[nH]nc(c1=NO)F,3.5992,70.7,-0.19,-0.0309,0.1592,0.089356,28.367,-493.983211,-493.975644,-493.974699,-494.01548,9
22037,CC(=NO)CC(C)(C)C,0.5406,88.74,-0.238,0.0127,0.2507,0.213419,42.52,-405.527293,-405.515875,-405.514931,-405.563753,9
22038,CC(=NO)CC(C)(C)O,1.5409,81.96,-0.2358,0.0176,0.2533,0.189392,41.612,-441.459105,-441.447654,-441.44671,-441.496246,9
22039,CC(C)(C)C(=NO)C#C,0.4932,85.78,-0.2373,-0.0309,0.2063,0.166665,39.811,-403.078304,-403.067807,-403.066863,-403.112862,9
22040,CC(C)(C(=NO)C#C)O,1.6707,79.34,-0.2371,-0.0333,0.2038,0.142254,38.966,-439.002212,-438.991662,-438.990718,-439.037149,9
22041,CC(C)(C)C(=NO)CO,2.0825,80.66,-0.2492,0.0049,0.2541,0.190439,41.132,-441.444392,-441.433398,-441.432454,-441.479706,9
22042,CCC(=NO)C(C)(C)C,0.3613,87.83,-0.2402,0.0119,0.2522,0.214226,42.45,-405.518469,-405.507274,-405.50633,-405.553816,9
22043,CCC(=NO)C(C)(C)O,1.3393,81.31,-0.2444,0.0106,0.255,0.189992,41.602,-441.453544,-441.442344,-441.4414,-441.489232,9
22044,CC(=NO)C(C)(C)C#C,0.42,84.4,-0.2457,0.0078,0.2535,0.166104,40.199,-403.083125,-403.072241,-403.071297,-403.118633,9
22045,CC(=NO)C(C)(C)C#N,3.6714,79.06,-0.2618,-0.0099,0.2519,0.155908,38.071,-419.191391,-419.180877,-419.179933,-419.22666,9
22046,CC(=NO)C(C)(C)C=O,2.0965,79.36,-0.2447,-0.0359,0.2087,0.166121,38.953,-440.263564,-440.252688,-440.251743,-440.299749,9
22047,CC(=NO)C(C)(C)CO,0.9196,81.46,-0.241,0.0119,0.2529,0.190325,41.35,-441.447755,-441.436541,-441.435597,-441.483691,9
22048,CC(=NO)C(C)(O)CO,2.6905,74.66,-0.249,-0.0029,0.246,0.167066,39.489,-477.384238,-477.373462,-477.372518,-477.420012,9
22049,CCC(C)(C)C(=NO)C,0.5863,88.69,-0.2388,0.0193,0.2581,0.213584,42.733,-405.523577,-405.512034,-405.51109,-405.559957,9
22050,CCC(C)(O)C(C)=NO,1.7427,81.87,-0.2492,0.0058,0.2549,0.189869,41.455,-441.458084,-441.446757,-441.445813,-441.494425,9
22051,CC(=NO)C(C)(C)OC,1.1363,82.11,-0.2419,0.0139,0.2558,0.189148,41.369,-441.442088,-441.43058,-441.429636,-441.479013,9
22052,CC(=NO)C#CC(=O)C,3.2861,87.38,-0.2513,-0.0748,0.1766,0.119895,35.057,-437.839278,-437.828785,-437.82784,-437.876946,9
22053,CC(=N[O-])C#CC(N)=[NH2+],8.6127,108.26,-0.1749,-0.0654,0.1095,0.121478,36.027,-433.987326,-433.977043,-433.976098,-434.023371,9
22054,CC(=NO)C#CC(=O)N,3.5669,82.24,-0.2471,-0.0594,0.1877,0.109389,34.923,-453.909527,-453.899007,-453.898063,-453.947353,9
22055,CC(=N)OCC(C)=NO,1.6385,78.22,-0.2476,0.0063,0.2539,0.155908,36.891,-456.318047,-456.307292,-456.306347,-456.355816,9
22056,CC(=NO)CCC(=O)C,2.5814,80.24,-0.2376,-0.0124,0.2252,0.166321,38.166,-440.276039,-440.264921,-440.263977,-440.314193,9
22057,CC(=NO)CCC(=O)N,3.3065,76.68,-0.2377,0.0146,0.2522,0.156301,37.757,-456.347165,-456.336171,-456.335227,-456.385138,9
22058,CC(=NO)CNC(=O)C,3.0254,77.38,-0.2431,0.0046,0.2477,0.156238,37.315,-456.34554,-456.334617,-456.333673,-456.38398,9
22059,CC(=NO)CNC(=O)N,3.2312,73.29,-0.2427,0.0081,0.2509,0.146242,36.694,-472.407195,-472.396892,-472.395948,-472.443381,9
22060,CC(=NO)COC(=O)C,1.6344,71.63,-0.2477,0.011,0.2588,0.143507,35.975,-476.220576,-476.209974,-476.20903,-476.257948,9
22061,CC(=NO)COC(=O)N,2.1482,69.5,-0.2493,0.003,0.2522,0.133698,35.471,-492.287276,-492.277136,-492.276192,-492.323459,9
22062,CC(C)C#CC(=NO)C,0.8762,93.56,-0.2238,-0.0214,0.2024,0.167165,38.934,-403.096577,-403.085392,-403.084448,-403.135011,9
22063,CC(O)C#CC(C)=NO,1.1314,86.05,-0.2339,-0.0331,0.2007,0.143619,37.669,-439.01846,-439.007546,-439.006602,-439.056488,9
22064,CC(C)CCC(=NO)C,0.6944,90.23,-0.2373,0.0185,0.2558,0.213957,41.63,-405.528023,-405.516359,-405.515415,-405.56617,9
22065,CC(C)OCC(=NO)C,1.0888,83.97,-0.2439,0.0116,0.2555,0.189792,40.156,-441.447974,-441.436507,-441.435562,-441.486232,9
22066,CC(O)CCC(C)=NO,1.6747,83.1,-0.2365,0.0185,0.255,0.190352,40.476,-441.455057,-441.443683,-441.442738,-441.492654,9
22067,CC1(C)CC(=NO)C1O,1.367,79.48,-0.2454,0.0005,0.2459,0.167782,37.697,-440.237072,-440.226968,-440.226023,-440.271647,9
22068,CC1(O)CC(=NO)C1O,2.5909,72.16,-0.2487,-0.0032,0.2455,0.143961,36.641,-476.164098,-476.154217,-476.153273,-476.198462,9
22069,CC1C(CC1(C)C)=NO,0.9728,86.57,-0.2383,0.0129,0.2512,0.191094,39.008,-404.311936,-404.301591,-404.300647,-404.346831,9
22070,CC1C(CC1(C)O)=NO,1.6329,79.38,-0.2402,0.011,0.2512,0.167435,37.885,-440.240031,-440.229957,-440.229013,-440.274583,9
22071,CC1(C)CC(O)C1=NO,1.128,78.64,-0.2484,-0.0029,0.2454,0.167985,37.559,-440.236257,-440.226237,-440.225293,-440.270726,9
22072,CC1(O)CC(O)C1=NO,1.9301,71.73,-0.2479,-0.0121,0.2358,0.144308,36.386,-476.162019,-476.152266,-476.151322,-476.196294,9
22073,CC1CC(C)(C)C1=NO,0.649,85.99,-0.2403,0.0096,0.2499,0.191317,38.97,-404.312414,-404.301971,-404.301027,-404.347719,9
22074,CC1CC(C)(O)C1=NO,0.8643,79.01,-0.2478,-0.0006,0.2472,0.167806,37.697,-440.238754,-440.228603,-440.227659,-440.273774,9
22075,CC1NC(C)(C)C1=NO,1.1041,82.83,-0.2271,0.0062,0.2333,0.179872,38.404,-420.355344,-420.345047,-420.344103,-420.39009,9
22076,CC1OC(C)(C)C1=NO,0.9885,79.13,-0.2437,0.0015,0.2452,0.167035,37.641,-440.240524,-440.230258,-440.229313,-440.275329,9
22077,CC(=NO)C1CC1(C)C,0.6037,87.04,-0.2276,0.0119,0.2395,0.190934,39.46,-404.312092,-404.301379,-404.300435,-404.348,9
22078,CC(=NO)C1CC1(C)O,1.0469,79.5,-0.2305,0.0098,0.2403,0.167065,38.412,-440.236884,-440.226383,-440.225439,-440.272765,9
22079,CC(=NO)C1NC1(C)C,1.3437,84.4,-0.2276,0.0097,0.2372,0.179752,38.618,-420.354736,-420.344332,-420.343388,-420.389887,9
22080,CC(=NO)C1OC1(C)C,1.4576,80.5,-0.2379,-0.0008,0.2371,0.166854,37.986,-440.239211,-440.228837,-440.227893,-440.274416,9
22081,CC1(CC(=NO)C=C1)C,1.3423,87.72,-0.2183,-0.0258,0.1925,0.169721,35.565,-403.135131,-403.125806,-403.124862,-403.170473,9
22082,CC1(O)CC(C=C1)=NO,2.0487,80.42,-0.2246,-0.0314,0.1932,0.145964,34.506,-439.061295,-439.052236,-439.051292,-439.095131,9
22083,CC1(CC(=NO)CO1)C,0.9692,78.63,-0.2455,0.0051,0.2506,0.168823,35.854,-440.261999,-440.252573,-440.251629,-440.295873,9
22084,CC1(CCC(=NO)C1)C,0.9186,85.46,-0.2368,0.0145,0.2513,0.19319,37.176,-404.338791,-404.329248,-404.328304,-404.372622,9
22085,CC1(O)CCC(C1)=NO,1.1093,78.15,-0.2394,0.0108,0.2502,0.169454,36.089,-440.266455,-440.25713,-440.256186,-440.300159,9
22086,CC(=O)CC(=NO)C#C,2.5749,76.37,-0.2407,-0.0482,0.1925,0.119609,35.172,-437.828414,-437.818378,-437.817434,-437.864502,9
22087,CC(=NO)CC(=O)C#C,2.6034,76.63,-0.2461,-0.0624,0.1837,0.1195,35.184,-437.825269,-437.815098,-437.814154,-437.861894,9
22088,CC(=NO)CC(=O)C#N,3.2992,71.12,-0.2626,-0.0914,0.1712,0.108848,33.372,-453.924711,-453.914842,-453.913898,-453.961131,9
22089,NC(=[NH2+])CC(=N[O-])C#N,9.3769,74.2,-0.2271,-0.0536,0.1735,0.111963,32.418,-450.091038,-450.08178,-450.080835,-450.126409,9
22090,C#CC(=NO)CC(=O)N,3.6485,73.91,-0.2424,-0.05,0.1924,0.109794,34.336,-453.900016,-453.890371,-453.889426,-453.93625,9
22091,CC(=NO)CC(=O)C=O,0.9069,70.6,-0.2437,-0.1014,0.1423,0.119854,34.007,-474.999547,-474.989494,-474.988549,-475.037279,9
22092,NC(=[NH2+])CC(C=O)=N[O-],9.2674,73.97,-0.2217,-0.0644,0.1572,0.122547,33.199,-471.16035,-471.150911,-471.149967,-471.195679,9
22093,CC(C)CC(=NO)C#C,0.2802,86.67,-0.2379,-0.0345,0.2034,0.16697,38.862,-403.082992,-403.072262,-403.071318,-403.119477,9
22094,CC(O)CC(=NO)C#C,1.8094,80.16,-0.2497,-0.0433,0.2064,0.143944,37.11,-439.012896,-439.002729,-439.001785,-439.048268,9
22095,CN(C)CC(=NO)C#C,0.4087,84.05,-0.2142,-0.034,0.1801,0.15553,37.598,-419.112204,-419.10169,-419.100746,-419.148322,9
22096,C[NH+](C)CC(C=O)=N[O-],6.4774,80.22,-0.2346,-0.077,0.1576,0.156814,35.044,-456.275403,-456.26541,-456.264466,-456.310828,9
22097,CC(CC(O)C#C)=NO,1.5081,78.68,-0.2401,0.0081,0.2482,0.143258,37.813,-439.006825,-438.996165,-438.995221,-439.043535,9
22098,CC(CC(O)C#N)=NO,3.1304,73.35,-0.2553,-0.0088,0.2465,0.132948,35.709,-455.112387,-455.102116,-455.101172,-455.148932,9
22099,CC(CC(C)=NO)C#C,0.6458,85.28,-0.2433,0.0083,0.2516,0.166767,39.066,-403.084691,-403.073786,-403.072842,-403.121371,9
22100,CC(CC(C)=NO)C#N,4.0,79.86,-0.2575,-0.0054,0.2521,0.156586,36.935,-419.193148,-419.182617,-419.181673,-419.229634,9
22101,CC(CC(O)C=O)=NO,1.5373,73.67,-0.2434,-0.044,0.1995,0.143551,36.068,-476.191932,-476.181565,-476.180621,-476.228908,9
22102,CC(CC(C)=NO)C=O,2.2931,80.09,-0.2458,-0.0244,0.2214,0.166441,37.996,-440.262886,-440.251822,-440.250878,-440.300879,9
22103,CC(=NO)CN(C)C=O,3.6853,77.12,-0.2434,-0.0027,0.2406,0.156442,36.538,-456.326838,-456.316176,-456.315232,-456.36463,9
22104,CC(=NO)CC(=O)CO,2.5027,72.88,-0.2494,-0.0386,0.2108,0.143811,36.126,-476.199027,-476.188664,-476.18772,-476.235921,9
22105,CCC(=O)CC(=NO)C,1.9093,79.67,-0.2347,-0.0243,0.2104,0.16695,37.942,-440.276202,-440.265295,-440.264351,-440.313695,9
22106,CCC(=NO)CC(=O)C,2.0529,79.39,-0.2359,-0.0261,0.2097,0.167374,37.773,-440.273819,-440.263058,-440.262114,-440.310786,9
22107,CCC(=NO)CC(=O)N,3.156,75.29,-0.2376,-0.005,0.2326,0.157097,37.398,-456.346674,-456.336014,-456.33507,-456.384257,9
22108,CC(=NO)CC(=O)NC,3.0418,76.6,-0.2367,-0.0027,0.234,0.156472,37.152,-456.343924,-456.332928,-456.331984,-456.382541,9
22109,CC(=NO)CC(=O)OC,1.7044,72.93,-0.2439,0.0089,0.2528,0.143914,35.961,-476.219219,-476.208606,-476.207662,-476.2567,9
22110,NC(=[NH2+])CC(CO)=N[O-],2.6051,72.63,-0.2175,-0.0093,0.2083,0.146745,35.155,-472.331082,-472.321373,-472.320429,-472.366012,9
22111,CC(C)CC(=NO)CO,1.133,81.64,-0.2545,-0.0018,0.2526,0.191822,39.597,-441.448933,-441.438178,-441.437234,-441.484837,9
22112,CC(O)CC(CO)=NO,1.9159,74.77,-0.2554,-0.0024,0.253,0.167794,38.666,-477.374273,-477.363502,-477.362558,-477.410807,9
22113,CCC(=NO)CC(C)C,0.4958,89.16,-0.2372,0.012,0.2492,0.214653,41.448,-405.525454,-405.514075,-405.513131,-405.562366,9
22114,CCC(CC(C)O)=NO,1.4629,81.86,-0.2406,0.0094,0.2499,0.191053,40.266,-441.450399,-441.439234,-441.438289,-441.487323,9
22115,C[NH+](C)CC(CO)=N[O-],8.8159,81.7,-0.1458,0.0109,0.1567,0.181263,37.375,-457.425547,-457.41534,-457.414396,-457.460442,9
22116,CC(CC(O)CO)=NO,2.6261,75.97,-0.2352,0.0204,0.2556,0.16756,38.789,-477.378229,-477.367246,-477.366302,-477.415549,9
22117,CC(CO)CC(C)=NO,0.7189,82.21,-0.2401,0.0143,0.2544,0.190581,40.411,-441.449742,-441.438315,-441.437371,-441.487307,9
22118,CCC(C)CC(C)=NO,0.6878,89.62,-0.2383,0.0167,0.2549,0.213845,41.729,-405.527743,-405.516027,-405.515083,-405.565663,9
22119,CCC(O)CC(C)=NO,1.1981,82.69,-0.2424,0.0139,0.2563,0.190314,40.573,-441.455738,-441.444228,-441.443284,-441.493466,9
22120,COC(C)CC(C)=NO,1.2716,82.93,-0.2342,0.0187,0.2529,0.190088,40.129,-441.444833,-441.433329,-441.432385,-441.483019,9
22121,CC1(CC(C1)=NO)C#C,0.5345,83.09,-0.2464,0.0023,0.2487,0.144268,35.709,-401.866087,-401.856609,-401.855665,-401.90053,9
22122,CC1(CC(C1)=NO)C#N,3.5563,77.57,-0.2599,-0.013,0.247,0.134153,33.511,-417.973758,-417.964665,-417.963721,-418.007981,9
22123,ON=C1CC(O)(C1)C#C,1.3982,75.5,-0.2466,-0.0009,0.2457,0.12047,34.531,-437.789883,-437.78065,-437.779706,-437.824197,9
22124,ON=C1CC(O)(C1)C#N,2.733,70.35,-0.2611,-0.0178,0.2433,0.110163,32.41,-453.895121,-453.886261,-453.885317,-453.929381,9
22125,CC1(CC(C1)=NO)C=O,1.9055,77.58,-0.2533,-0.0285,0.2248,0.144412,34.382,-439.045335,-439.035915,-439.034971,-439.080288,9
22126,ON=C1CC(O)(C1)C=O,1.5464,70.56,-0.2541,-0.0436,0.2105,0.121171,32.717,-474.975499,-474.966677,-474.965733,-475.009355,9
22127,CC1(CO)CC(C1)=NO,1.9656,79.54,-0.2417,0.0074,0.249,0.168186,36.927,-440.231325,-440.221387,-440.220443,-440.266758,9
22128,CCC1(C)CC(C1)=NO,1.0835,86.82,-0.2393,0.0096,0.249,0.191625,38.209,-404.308705,-404.298533,-404.297589,-404.344189,9
22129,CCC1(O)CC(C1)=NO,1.7654,79.59,-0.2412,0.0079,0.2492,0.167853,37.161,-440.236984,-440.227072,-440.226128,-440.271905,9
22130,COC1(C)CC(C1)=NO,1.4238,80.16,-0.2415,0.0075,0.2489,0.167542,36.742,-440.226244,-440.216339,-440.215395,-440.261088,9
22131,OCC1(O)CC(C1)=NO,2.6119,72.55,-0.2413,0.0081,0.2494,0.144918,35.438,-476.16135,-476.151886,-476.150942,-476.195716,9
22132,CC(=NO)CC1(CC1)C,0.5742,85.85,-0.2397,0.015,0.2546,0.191521,38.742,-404.307066,-404.2966,-404.295656,-404.342859,9
22133,CC(CC1(C)CO1)=NO,1.3906,78.8,-0.2411,0.0115,0.2526,0.167326,37.164,-440.234794,-440.224463,-440.223519,-440.270941,9
22134,CC(=NO)CC1(CC1)O,1.9997,78.38,-0.2393,0.0056,0.2449,0.16801,37.13,-440.236116,-440.226121,-440.225176,-440.27147,9
22135,CC#CC#CC(=NO)C,1.0151,106.72,-0.2198,-0.0466,0.1731,0.120573,35.534,-400.673965,-400.663355,-400.66241,-400.711975,9
22136,CC#CCCC(=NO)C,0.6356,89.19,-0.2374,0.0121,0.2495,0.16699,38.611,-403.095329,-403.083878,-403.082933,-403.134835,9
22137,CC(=NO)C#CCC#C,0.1964,87.35,-0.2305,-0.027,0.2035,0.119945,35.768,-400.646097,-400.635665,-400.63472,-400.684049,9
22138,CC(=NO)C#CCC#N,3.3478,82.26,-0.2441,-0.04,0.2041,0.109669,33.658,-416.752516,-416.742456,-416.741512,-416.790322,9
22139,CC(=NO)C#CCC=O,2.2249,83.88,-0.2341,-0.041,0.1931,0.119761,34.667,-437.827991,-437.817541,-437.816597,-437.867374,9
22140,CC(=NO)CC#CC#C,0.762,90.9,-0.2458,-0.0195,0.2263,0.120261,35.716,-400.658762,-400.648591,-400.647647,-400.695217,9
22141,CC(=NO)CC#CC#N,4.8617,83.54,-0.2669,-0.0457,0.2211,0.110114,33.384,-416.758927,-416.749159,-416.748214,-416.795277,9
22142,CC(=NO)CC#CC=O,3.5858,80.79,-0.2607,-0.0624,0.1982,0.12008,34.495,-437.824643,-437.814222,-437.813278,-437.86267,9
22143,CC(=NO)CCCC#C,0.6207,85.84,-0.2417,0.0111,0.2528,0.167069,38.483,-403.084465,-403.073547,-403.072603,-403.12179,9
22144,CC(=NO)CCCC#N,3.8331,80.69,-0.2518,0.0001,0.2519,0.156962,36.302,-419.19291,-419.182406,-419.181461,-419.229948,9
22145,CC(=NO)CNCC#N,3.0087,76.3,-0.2458,0.0047,0.2505,0.145595,35.653,-435.228101,-435.217771,-435.216827,-435.26492,9
22146,CC(=NO)COCC#C,0.6466,75.88,-0.245,0.003,0.248,0.143362,36.597,-438.994417,-438.983958,-438.983014,-439.03111,9
22147,CC(=NO)COCC#N,2.9458,71.39,-0.2566,-0.0132,0.2434,0.133162,34.497,-455.101019,-455.09098,-455.090036,-455.13723,9
22148,CC(=NO)CCCC=O,2.2496,81.04,-0.2452,-0.0239,0.2214,0.166962,37.248,-440.261956,-440.251011,-440.250067,-440.300125,9
22149,CC(=NO)CCNC=O,3.018,77.13,-0.2412,0.0083,0.2495,0.157075,36.373,-456.334792,-456.324193,-456.323249,-456.372541,9
22150,CC(CCOC=N)=NO,3.2903,79.13,-0.2511,0.0027,0.2538,0.156185,36.291,-456.301628,-456.290808,-456.289864,-456.340356,9
22151,CC(=NO)CCOC=O,3.9912,74.05,-0.2557,-0.0038,0.2519,0.144248,35.162,-476.205393,-476.19501,-476.194066,-476.242719,9
22152,CC(=NO)CNCC=O,3.304,76.0,-0.2359,-0.0203,0.2155,0.155568,36.658,-456.298552,-456.287777,-456.286833,-456.336299,9
22153,CC(=NO)COCC=O,2.0967,72.08,-0.2451,-0.0291,0.216,0.143209,35.512,-476.173775,-476.163412,-476.162468,-476.210748,9
22154,CC(=NO)COC=NC,2.4797,79.89,-0.2498,-0.0055,0.2443,0.155559,36.729,-456.297919,-456.287164,-456.28622,-456.335445,9
22155,CC(=NO)CC#CCO,1.2608,81.18,-0.2482,0.0063,0.2545,0.144035,37.051,-439.011348,-439.000451,-438.999507,-439.049768,9
22156,CCC#CCC(=NO)C,0.8463,88.68,-0.2428,0.0121,0.2549,0.167404,38.43,-403.093916,-403.082727,-403.081782,-403.132819,9
22157,CC(=NO)CN=COC,2.4667,79.48,-0.2362,0.012,0.2481,0.155255,37.133,-456.290387,-456.279333,-456.278389,-456.328242,9
22158,CC(=NO)C#CCCO,0.8446,85.9,-0.226,-0.0227,0.2033,0.143994,37.089,-439.01634,-439.005338,-439.004394,-439.054891,9
22159,CCCC#CC(=NO)C,0.8714,93.83,-0.2233,-0.0202,0.2031,0.16748,38.351,-403.096092,-403.084905,-403.083961,-403.134638,9
22160,CC(=NO)C#CCOC,1.6754,87.39,-0.2276,-0.0248,0.2028,0.143432,36.559,-439.001744,-438.990785,-438.989841,-439.040272,9
22161,CC(=NO)CCCCO,1.5984,83.37,-0.2392,0.0165,0.2558,0.190842,39.81,-441.448186,-441.436629,-441.435685,-441.486797,9
22162,CC(=NO)COCCO,2.9286,75.71,-0.2412,0.0018,0.243,0.167851,37.259,-477.367583,-477.357036,-477.356092,-477.403974,9
22163,CCCCCC(=NO)C,0.7326,90.81,-0.2376,0.0183,0.2559,0.214253,41.086,-405.528326,-405.516564,-405.51562,-405.567074,9
22164,CCCOCC(=NO)C,0.7204,82.18,-0.2459,0.0077,0.2536,0.190787,39.301,-441.442051,-441.430754,-441.429809,-441.480141,9
22165,CCOCCC(=NO)C,1.1652,84.26,-0.2419,0.0131,0.255,0.190461,39.353,-441.445849,-441.434422,-441.433477,-441.484006,9
22166,CC(=NO)CCCOC,1.117,84.18,-0.2402,0.0162,0.2564,0.190552,39.273,-441.440803,-441.429311,-441.428367,-441.479225,9
22167,CC1(C=CCC1=NO)C,0.4853,83.47,-0.236,0.0125,0.2485,0.169354,35.74,-403.131114,-403.121784,-403.120839,-403.164787,9
22168,CC1(O)C=CCC1=NO,1.5719,76.82,-0.2468,0.0003,0.2471,0.145426,34.684,-439.053587,-439.044414,-439.04347,-439.087234,9
22169,CC1(CC=CC1=NO)C,1.0782,85.83,-0.219,-0.0249,0.194,0.169973,35.381,-403.135913,-403.126669,-403.125725,-403.169898,9
22170,CC1(C(=NO)C=CN1)C,2.2689,83.1,-0.1865,-0.01,0.1765,0.158471,35.293,-419.188708,-419.179552,-419.178607,-419.221939,9
22171,CC1(O)CC=CC1=NO,1.0444,78.9,-0.2281,-0.0335,0.1947,0.146341,34.159,-439.06388,-439.054929,-439.053985,-439.097421,9
22172,CC1(CCCC1=NO)C,0.707,84.89,-0.2374,0.0141,0.2516,0.193356,37.2,-404.338529,-404.328891,-404.327947,-404.372525,9
22173,CC1(COCC1=NO)C,1.083,77.94,-0.2475,0.0047,0.2522,0.169447,35.563,-440.255188,-440.245761,-440.244817,-440.288954,9
22174,CC1(C(=NO)CCO1)C,0.9954,78.08,-0.2458,0.0057,0.2515,0.169102,35.798,-440.262162,-440.252687,-440.251743,-440.296126,9
22175,CC1(O)CCCC1=NO,1.3838,77.73,-0.2482,0.0025,0.2506,0.169719,36.0,-440.26684,-440.257451,-440.256507,-440.300729,9
22176,CC1(O)COCC1=NO,1.6338,70.88,-0.2572,-0.0068,0.2504,0.145616,34.459,-476.181369,-476.172115,-476.171171,-476.215221,9
22177,CC1(C)C(O)CC1=NO,1.4635,79.45,-0.2409,0.0092,0.2502,0.167565,37.933,-440.236196,-440.22599,-440.225046,-440.270883,9
22178,CC1(O)C(O)CC1=NO,1.2221,72.36,-0.2493,-0.001,0.2483,0.143616,36.935,-476.162703,-476.152573,-476.151628,-476.197524,9
22179,CC1CC(=NO)C1(C)C,0.9025,86.47,-0.2388,0.0132,0.2521,0.191336,38.997,-404.311174,-404.300807,-404.299863,-404.346034,9
22180,CC1CC(=NO)C1(C)O,0.8486,79.44,-0.247,0.0033,0.2504,0.167396,37.985,-440.238497,-440.228242,-440.227298,-440.273416,9
22181,CC1(C(=NO)CN1C)C,0.8938,83.68,-0.2128,0.0095,0.2223,0.179327,38.211,-420.344997,-420.33473,-420.333786,-420.379546,9
22182,C#CCC(=NO)CC#C,0.2283,79.37,-0.2563,-0.0044,0.2519,0.119897,35.805,-400.636367,-400.626407,-400.625463,-400.672515,9
22183,C#CCC(=NO)CC=O,2.6377,74.41,-0.248,-0.0295,0.2185,0.119391,34.722,-437.815145,-437.805125,-437.804181,-437.851785,9
22184,C(C=O)C(=NO)CC=O,2.7654,70.18,-0.253,-0.0476,0.2054,0.119929,33.291,-474.99344,-474.983566,-474.982621,-475.030459,9
22185,CC#CC(=NO)C#CC,1.2783,93.69,-0.2206,-0.0417,0.1789,0.119998,35.882,-400.661799,-400.650822,-400.649878,-400.702129,9
22186,CC#CC(=NO)CC#C,0.6435,85.53,-0.2295,-0.0277,0.2018,0.119622,35.945,-400.649036,-400.638528,-400.637584,-400.687157,9
22187,CC#CC(=NO)CC#N,2.9432,81.25,-0.2433,-0.0426,0.2007,0.109396,33.805,-416.757241,-416.747148,-416.746204,-416.794785,9
22188,CC#CC(=NO)CC=O,2.3332,82.27,-0.2361,-0.0429,0.1931,0.120057,34.583,-437.828935,-437.818585,-437.81764,-437.866722,9
22189,CC#CC(=NO)CCO,1.5261,84.4,-0.2275,-0.0245,0.2031,0.14413,37.091,-439.015193,-439.004194,-439.00325,-439.053851,9
22190,CCCC(=NO)C#CC,1.0885,91.25,-0.2271,-0.0193,0.2077,0.167297,38.469,-403.096304,-403.085038,-403.084094,-403.134618,9
22191,CC#CC(=NO)COC,2.0043,84.94,-0.2286,-0.0214,0.2073,0.143321,36.676,-439.002892,-438.99185,-438.990906,-439.041125,9
22192,CCCC(=NO)CC#C,0.0832,84.33,-0.2454,0.0135,0.2588,0.166916,38.526,-403.082657,-403.071891,-403.070947,-403.119484,9
22193,CCCC(=NO)CC#N,3.4519,79.48,-0.2637,-0.0042,0.2595,0.156683,36.406,-419.190551,-419.18018,-419.179236,-419.227085,9
22194,C[NH2+]CC(CC#N)=N[O-],8.2679,83.81,-0.1509,0.0072,0.1581,0.145805,35.122,-435.173912,-435.16382,-435.162876,-435.209528,9
22195,C#CCC(=NO)CCO,1.3524,77.12,-0.2475,0.01,0.2575,0.143498,37.27,-439.002793,-438.99224,-438.991295,-439.039403,9
22196,C(CO)C(=NO)CC#N,4.7616,72.26,-0.2651,-0.0078,0.2573,0.133195,35.169,-455.110105,-455.099908,-455.098964,-455.146688,9
22197,CCCC(=NO)CC=O,2.352,79.81,-0.2432,-0.0302,0.213,0.167378,37.14,-440.261745,-440.251079,-440.250135,-440.298937,9
22198,C(CO)C(=NO)CC=O,3.3687,72.49,-0.245,-0.0315,0.2135,0.143926,35.903,-476.181713,-476.17126,-476.170316,-476.218679,9
22199,CCCC(=NO)CCC,0.4633,89.4,-0.2386,0.0198,0.2584,0.21484,40.944,-405.527188,-405.515744,-405.5148,-405.564563,9
22200,CCCC(=NO)CCO,1.1346,82.04,-0.2418,0.0129,0.2548,0.191591,39.61,-441.447955,-441.436801,-441.435856,-441.485078,9
22201,CCCC(=NO)COC,1.1135,83.19,-0.2394,0.019,0.2584,0.190442,39.391,-441.438799,-441.427452,-441.426508,-441.476414,9
22202,C[NH2+]CC(COC)=N[O-],9.2638,84.84,-0.1322,0.0199,0.152,0.180071,38.012,-457.416845,-457.405957,-457.405013,-457.453272,9
22203,COCC(=NO)CCO,2.152,74.79,-0.2508,-0.0039,0.2469,0.168253,37.63,-477.358663,-477.347827,-477.346883,-477.395717,9
22204,C(CO)C(=NO)CCO,2.2596,74.71,-0.2441,0.0095,0.2536,0.168185,38.365,-477.368263,-477.357314,-477.35637,-477.405211,9
22205,CC#CC(=NO)C(C)C,0.9344,90.94,-0.225,-0.0192,0.2058,0.167118,39.068,-403.095682,-403.084381,-403.083437,-403.134309,9
22206,CC#CC(=NO)C(C)O,1.3319,84.08,-0.231,-0.0291,0.2019,0.143366,37.962,-439.019743,-439.008709,-439.007765,-439.057298,9
22207,CC#CC(C)C(C)=NO,0.7388,87.67,-0.2401,0.0143,0.2544,0.166568,39.316,-403.094393,-403.082905,-403.08196,-403.133165,9
22208,NC(=[NH2+])C(CC#C)=N[O-],6.2196,81.65,-0.1812,-0.0435,0.1378,0.122217,35.2,-433.99277,-433.983351,-433.982407,-434.026898,9
22209,NC(=[NH2+])C(CC#N)=N[O-],5.6163,76.49,-0.1958,-0.056,0.1398,0.111747,33.286,-450.101916,-450.092781,-450.091837,-450.136013,9
22210,CC(=NO)C(=N)NC=O,4.4572,73.48,-0.2574,-0.0519,0.2055,0.123192,33.083,-471.203838,-471.194441,-471.193497,-471.238663,9
22211,CC(=NO)C(=N)OC=O,2.7604,69.84,-0.2711,-0.0633,0.2079,0.109553,32.573,-491.066488,-491.05702,-491.056076,-491.101852,9
22212,NC(=[NH2+])C(CC=O)=N[O-],5.0358,77.42,-0.183,-0.0452,0.1378,0.122513,33.927,-471.177183,-471.167878,-471.166934,-471.211229,9
22213,CC(C)C(=NO)CC#C,0.4858,83.4,-0.2481,0.0056,0.2536,0.167337,38.904,-403.080472,-403.069933,-403.068988,-403.115752,9
22214,CC(C)C(=NO)CC#N,3.6026,78.42,-0.2639,-0.0124,0.2515,0.157106,36.742,-419.188432,-419.178265,-419.177321,-419.223635,9
22215,CC(C)C(=NO)CC=O,2.2716,79.31,-0.2444,-0.0326,0.2118,0.167071,37.788,-440.259315,-440.24861,-440.247666,-440.29618,9
22216,CC(=NO)C(O)CC#C,1.5327,77.8,-0.2527,-0.0011,0.2515,0.143106,37.887,-439.008658,-438.998,-438.997056,-439.045098,9
22217,CC(=NO)C(O)CC#N,5.0012,72.82,-0.2679,-0.0156,0.2523,0.132947,35.688,-455.117337,-455.10709,-455.106146,-455.153591,9
22218,CC(CC#C)C(C)=NO,0.8545,84.68,-0.2452,0.0118,0.257,0.166681,39.149,-403.085232,-403.074375,-403.07343,-403.12151,9
22219,CC(CC#N)C(C)=NO,4.0852,79.51,-0.2581,-0.0011,0.2569,0.156463,37.004,-419.194565,-419.184064,-419.18312,-419.230799,9
22220,CC(=NO)C(O)CC=O,3.0252,72.64,-0.2498,-0.0189,0.2309,0.143127,36.578,-476.187384,-476.176821,-476.175877,-476.224103,9
22221,CC(CC=O)C(C)=NO,2.9235,79.65,-0.2482,-0.02,0.2282,0.16641,37.968,-440.261809,-440.250894,-440.24995,-440.29898,9
22222,CC(NC=O)C(C)=NO,3.629,76.67,-0.2466,-0.0009,0.2457,0.156571,36.962,-456.33874,-456.32824,-456.327295,-456.374947,9
22223,CC(OC=N)C(C)=NO,2.9835,77.88,-0.2561,-0.0044,0.2517,0.155737,37.096,-456.307075,-456.296394,-456.29545,-456.343849,9
22224,CC(OC=O)C(C)=NO,3.7597,73.3,-0.2618,-0.009,0.2528,0.143472,36.098,-476.210033,-476.199506,-476.198561,-476.246897,9
22225,CCCC(=NO)C(=O)N,3.2837,76.56,-0.2477,-0.0389,0.2088,0.156955,37.41,-456.343836,-456.33335,-456.332406,-456.380557,9
22226,CCNC(=O)C(=NO)C,3.2485,78.49,-0.2457,-0.0361,0.2096,0.15699,36.894,-456.348909,-456.338285,-456.337341,-456.386312,9
22227,CCOC(=N)C(C)=NO,1.3745,78.58,-0.2451,-0.0337,0.2114,0.156388,36.74,-456.319365,-456.308723,-456.307779,-456.356828,9
22228,C[NH2+]CC(=O)C(C)=N[O-],5.8149,81.95,-0.1846,-0.0568,0.1278,0.156866,35.784,-456.290092,-456.279849,-456.278905,-456.32612,9
22229,C[NH2+]CC(=N[O-])C(C)=O,4.4983,80.26,-0.1852,-0.064,0.1213,0.156642,35.321,-456.287463,-456.277515,-456.276571,-456.322498,9
22230,C[NH2+]CC(=N[O-])C(N)=O,4.8528,76.64,-0.1816,-0.039,0.1427,0.14611,33.833,-472.366304,-472.357117,-472.356172,-472.400221,9
22231,C[NH2+]CC(=NO)C([O-])=O,14.5872,71.4,-0.1776,-0.0153,0.1622,0.134314,34.022,-492.198403,-492.188577,-492.187633,-492.234644,9
22232,COCC(=N[O-])C(N)=[NH2+],5.7409,76.22,-0.181,-0.0372,0.1439,0.145121,35.501,-472.355705,-472.34601,-472.345066,-472.390196,9
22233,CC(C)C(=NO)CCO,1.4572,81.6,-0.2434,0.0104,0.2538,0.191269,40.313,-441.443856,-441.43263,-441.431685,-441.48036,9
22234,CC(O)C(CCO)=NO,0.9433,74.3,-0.2495,-0.0045,0.245,0.167983,38.673,-477.370106,-477.359363,-477.358419,-477.406397,9
22235,CCCC(=NO)C(C)C,0.473,88.74,-0.2386,0.0205,0.2591,0.21449,41.581,-405.525466,-405.514037,-405.513093,-405.562302,9
22236,CCCC(=NO)C(C)O,1.4322,81.89,-0.2406,0.0173,0.2579,0.190611,40.546,-441.451323,-441.440079,-441.439135,-441.487868,9
22237,C[NH2+]CC(=N[O-])C(C)O,9.5747,86.52,-0.1261,0.0262,0.1523,0.179201,39.549,-457.431629,-457.420358,-457.419414,-457.468945,9
22238,CC(C)C(=NO)COC,0.8282,81.71,-0.2488,0.0026,0.2513,0.191011,39.663,-441.436297,-441.425128,-441.424183,-441.473379,9
22239,CC(=NO)C(O)CCO,0.8159,75.48,-0.247,0.0078,0.2548,0.166946,39.333,-477.37159,-477.360301,-477.359357,-477.408907,9
22240,CC(CCO)C(C)=NO,1.476,82.4,-0.2396,0.0187,0.2584,0.190656,40.433,-441.446218,-441.434783,-441.433839,-441.483587,9
22241,CCCC(C)C(C)=NO,0.632,89.71,-0.238,0.0199,0.2579,0.214147,41.688,-405.52643,-405.514806,-405.513862,-405.563867,9
22242,CCCC(O)C(C)=NO,1.6643,82.8,-0.2448,0.0099,0.2548,0.190383,40.601,-441.451698,-441.440203,-441.439259,-441.489146,9
22243,CCOC(C)C(C)=NO,0.9517,83.49,-0.2434,0.0135,0.2569,0.189802,40.302,-441.447643,-441.436088,-441.435144,-441.485668,9
22244,COCC(C)C(C)=NO,0.4373,82.84,-0.2409,0.0158,0.2567,0.190291,39.966,-441.441645,-441.430228,-441.429284,-441.478847,9
22245,COCC(O)C(C)=NO,2.3482,76.35,-0.2441,0.0066,0.2508,0.167246,38.297,-477.36815,-477.357189,-477.356245,-477.405015,9
22246,CC(=O)C(=N[O-])C(N)=[NH2+],4.8695,75.01,-0.1969,-0.0515,0.1454,0.121493,33.89,-471.207413,-471.198145,-471.197201,-471.241499,9
22247,NC(=[NH2+])C(=N[O-])C(N)=O,4.7888,71.93,-0.1912,-0.0452,0.1459,0.111848,33.334,-487.278337,-487.269467,-487.268523,-487.311632,9
22248,CC(=N[O-])C(O)C(N)=[NH2+],5.8588,75.13,-0.1991,-0.0094,0.1898,0.146019,36.119,-472.355464,-472.345455,-472.344511,-472.391152,9
22249,CC(C(C)=O)C(C)=NO,2.5111,78.84,-0.2383,-0.0163,0.2219,0.166235,38.751,-440.272807,-440.261721,-440.260777,-440.309866,9
22250,CC(C(N)=O)C(C)=NO,3.4947,75.22,-0.2391,0.0138,0.2529,0.156104,38.353,-456.344801,-456.333944,-456.333,-456.381457,9
22251,CC(C)C(=NO)C(=O)N,3.2577,76.34,-0.2484,-0.0378,0.2106,0.157028,38.015,-456.347492,-456.336926,-456.335982,-456.383697,9
22252,CC(O)C(=N[O-])C(N)=[NH2+],6.079,76.25,-0.1776,-0.0336,0.144,0.144719,36.527,-472.367608,-472.357982,-472.357038,-472.401533,9
22253,CC(=NO)C(=O)N(C)C,3.1733,78.49,-0.2378,-0.0263,0.2115,0.156176,37.254,-456.330756,-456.319924,-456.31898,-456.367317,9
22254,CC(C)C(=NO)C(C)C,0.4357,88.19,-0.2409,0.0161,0.257,0.214318,42.231,-405.523969,-405.512574,-405.51163,-405.559846,9
22255,CC(C)C(=NO)C(C)O,1.4152,81.68,-0.2407,0.0104,0.2511,0.190915,40.973,-441.447311,-441.436213,-441.435269,-441.482921,9
22256,CC(C)C(C)C(C)=NO,0.4709,88.55,-0.239,0.0167,0.2556,0.213751,42.288,-405.525246,-405.513634,-405.51269,-405.562417,9
22257,CC(C)C(O)C(C)=NO,1.7213,81.81,-0.2453,0.009,0.2543,0.189849,41.303,-441.452281,-441.44077,-441.439826,-441.48916,9
22258,CC(O)C(C)C(C)=NO,1.7541,81.88,-0.2344,0.0182,0.2526,0.190207,41.161,-441.451893,-441.440496,-441.439551,-441.488999,9
22259,CC(O)C(O)C(C)=NO,2.217,74.06,-0.2471,0.0047,0.2518,0.167275,39.249,-477.380704,-477.369896,-477.368952,-477.416733,9
22260,CC(=NO)C1(CCC1)C,0.5647,85.35,-0.2367,0.0187,0.2554,0.192139,37.958,-404.308221,-404.298089,-404.297145,-404.343294,9
22261,CC(=NO)C1(C)CCO1,1.1381,78.2,-0.2433,0.0102,0.2536,0.16801,36.43,-440.235226,-440.225181,-440.224237,-440.270666,9
22262,CC(=NO)C1(COC1)C,1.9253,77.88,-0.2438,0.0079,0.2517,0.168307,36.131,-440.226297,-440.216303,-440.215359,-440.261639,9
22263,CC(=NO)C1(CCC1)O,1.5414,78.06,-0.2467,0.0092,0.2558,0.168192,36.937,-440.234834,-440.224855,-440.223911,-440.270056,9
22264,CC(=N[O-])C1(O)C[NH2+]C1,4.2104,76.49,-0.1985,-0.0113,0.1873,0.158219,34.473,-456.257602,-456.248203,-456.247259,-456.292488,9
22265,CC(=NO)C1(C)CC1O,2.0966,78.67,-0.237,-0.0011,0.2359,0.167494,37.996,-440.234067,-440.223788,-440.222844,-440.269229,9
22266,CC(=NO)C1(O)CC1O,2.6514,72.38,-0.229,-0.0064,0.2226,0.143827,36.642,-476.159105,-476.149318,-476.148374,-476.193813,9
22267,CC1CC1(C)C(C)=NO,0.4895,86.22,-0.2347,0.0161,0.2508,0.190918,39.622,-404.308093,-404.297297,-404.296353,-404.343959,9
22268,CC1CC1(O)C(C)=NO,0.7827,79.84,-0.2334,0.008,0.2414,0.167369,38.311,-440.235828,-440.225404,-440.22446,-440.271322,9
22269,CC1NC1(C)C(C)=NO,1.0828,82.92,-0.2364,0.0045,0.2409,0.179527,38.847,-420.352534,-420.341842,-420.340898,-420.388324,9
22270,CC1OC1(C)C(C)=NO,1.3682,78.9,-0.2492,0.006,0.2551,0.166298,38.332,-440.237414,-440.226619,-440.225675,-440.273775,9
22271,CN1CC1(C)C(C)=NO,1.2976,83.09,-0.2262,0.0146,0.2408,0.178738,38.837,-420.340336,-420.329514,-420.328569,-420.376919,9
22272,CC(=NO)C1CC(=N)O1,2.7561,74.14,-0.2605,-0.0084,0.252,0.134146,32.861,-455.105472,-455.096274,-455.09533,-455.140846,9
22273,CC(=O)C1CC(C1)=NO,2.6679,77.6,-0.2438,-0.0189,0.2249,0.144716,34.119,-439.05397,-439.044412,-439.043468,-439.0896,9
22274,CC(=NO)C1CC(=O)C1,2.9458,76.39,-0.2398,-0.0178,0.222,0.144415,34.29,-439.0575,-439.047931,-439.046987,-439.093246,9
22275,CC(=NO)C1CC(=O)N1,3.9374,72.91,-0.2478,-0.0035,0.2443,0.133929,33.49,-455.126411,-455.116975,-455.116031,-455.162001,9
22276,CC(=NO)C1CC(=O)O1,3.9644,68.94,-0.2666,-0.0135,0.2531,0.122181,31.832,-475.010427,-475.001451,-475.000506,-475.045315,9
22277,CC(=O)N1CC(=NO)C1,3.235,75.38,-0.2434,-0.0133,0.2301,0.133652,33.086,-455.113518,-455.104028,-455.103084,-455.148854,9
22278,NC(=O)C1CC(C1)=NO,3.8223,74.17,-0.241,0.0093,0.2502,0.13459,33.759,-455.125941,-455.116493,-455.115549,-455.161635,9
22279,C1C(=NO)CN1C(=O)N,3.1586,70.95,-0.2446,-0.0074,0.2372,0.123821,32.266,-471.176422,-471.167571,-471.166627,-471.210388,9
22280,CC(C)C1CC(C1)=NO,1.0692,87.35,-0.2392,0.0106,0.2498,0.191951,37.817,-404.308049,-404.297935,-404.296991,-404.34329,9
22281,CC(C)N1CC(=NO)C1,0.9181,84.87,-0.2195,0.0062,0.2258,0.180207,36.801,-420.341966,-420.332062,-420.331117,-420.376713,9
22282,CC(O)C1CC(C1)=NO,1.7114,80.1,-0.241,0.0078,0.2488,0.168376,36.643,-440.233355,-440.223434,-440.22249,-440.268683,9
22283,CC(=NO)C1CC(O)C1,2.3204,78.25,-0.2407,-0.0007,0.2399,0.169334,35.719,-440.235534,-440.225906,-440.224961,-440.270872,9
22284,CC1CC(C1)C(C)=NO,0.5832,86.34,-0.2357,0.0188,0.2544,0.192196,37.572,-404.309309,-404.299035,-404.298091,-404.345264,9
22285,CC1CC(O1)C(C)=NO,1.1202,79.29,-0.2456,0.0096,0.2552,0.168428,35.898,-440.236614,-440.226621,-440.225677,-440.272492,9
22286,CC1(C)C2CC(=NO)C12,1.2639,84.75,-0.2268,0.0154,0.2422,0.169062,35.552,-403.085025,-403.075808,-403.074864,-403.118457,9
22287,CC1(C)C2N1CC2=NO,1.1214,81.47,-0.2259,0.0019,0.2278,0.157302,34.731,-419.122904,-419.113808,-419.112863,-419.15627,9
22288,CC1(O)C2CC(=NO)C12,0.8171,77.36,-0.2248,0.0125,0.2374,0.145283,34.438,-439.00922,-439.000303,-438.999358,-439.04237,9
22289,C1C(=NO)C=CNC1=O,2.8416,75.83,-0.2158,-0.0461,0.1697,0.113743,29.642,-453.958721,-453.950886,-453.949942,-453.991347,9
22290,C1C=CC(=NO)CC1=O,2.6475,77.86,-0.2305,-0.0443,0.1862,0.12414,30.365,-437.882028,-437.87398,-437.873036,-437.915005,9
22291,C1C=CC(=O)CC1=NO,3.4612,75.94,-0.2385,-0.0557,0.1828,0.124206,30.293,-437.882269,-437.874235,-437.873291,-437.915267,9
22292,ON=C1CCOC(=N)C1,2.9109,73.6,-0.2508,-0.0024,0.2485,0.136505,31.073,-455.123447,-455.115186,-455.114242,-455.156828,9
22293,C1CC(=NO)CC(=O)C1,2.6514,76.34,-0.2364,-0.0222,0.2142,0.1479,31.911,-439.085305,-439.076908,-439.075964,-439.118716,9
22294,C1CNC(=O)CC1=NO,3.453,72.98,-0.2415,0.0003,0.2417,0.137214,31.244,-455.153273,-455.14491,-455.143965,-455.186934,9
22295,C1COC(=O)CC1=NO,3.901,68.52,-0.2605,-0.0093,0.2512,0.124165,30.213,-475.025038,-475.016863,-475.015918,-475.058586,9
22296,C1C(=NO)CNCC1=O,2.0377,73.38,-0.2207,-0.0263,0.1945,0.136641,31.343,-455.118545,-455.110206,-455.109262,-455.151929,9
22297,C1C(=NO)COCC1=O,2.0889,68.48,-0.2403,-0.0315,0.2088,0.12335,30.56,-474.997152,-474.988964,-474.98802,-475.030365,9
22298,CC1=CC(=NO)CCC1,1.5602,89.72,-0.2149,-0.0228,0.1921,0.171477,34.104,-403.14539,-403.136525,-403.135581,-403.178764,9
22299,CC1=CC(=NO)CCN1,2.9687,87.18,-0.1853,-0.0063,0.179,0.160322,33.871,-419.197249,-419.188397,-419.187453,-419.230525,9
22300,CC1=CC(=NO)COC1,1.8472,82.74,-0.2242,-0.0312,0.1931,0.147285,32.606,-439.057564,-439.048874,-439.04793,-439.090871,9
22301,C1CC(=CC(=NO)C1)N,3.1138,87.4,-0.187,-0.0032,0.1838,0.160955,33.908,-419.2007,-419.192073,-419.191128,-419.233675,9
22302,C1C(=CC(=NO)CO1)N,3.1194,80.34,-0.1965,-0.0114,0.1852,0.136821,32.391,-455.111818,-455.103402,-455.102458,-455.144652,9
22303,CC1=CCCC(=NO)C1,0.6981,85.36,-0.2345,0.0158,0.2502,0.170967,34.283,-403.138825,-403.129867,-403.128923,-403.17247,9
22304,CC1CC(CC=C1)=NO,0.5998,84.92,-0.2392,0.014,0.2533,0.171074,34.119,-403.133853,-403.124996,-403.124052,-403.167391,9
22305,ON=C1CC=CC(O)C1,1.6416,77.27,-0.2437,0.0072,0.251,0.147459,32.978,-439.056223,-439.047577,-439.046633,-439.089597,9
22306,CC1CC(C=CN1)=NO,2.816,84.51,-0.1867,-0.0075,0.1793,0.160554,33.67,-419.19154,-419.18287,-419.181926,-419.224532,9
22307,CC1CC=CC(C1)=NO,1.2014,87.76,-0.2215,-0.027,0.1945,0.171543,33.965,-403.139917,-403.131171,-403.130227,-403.173071,9
22308,CN1CC=CC(=NO)C1,1.2985,85.26,-0.2168,-0.0295,0.1874,0.159688,32.931,-419.168755,-419.160166,-419.159222,-419.201737,9
22309,ON=C1CC(O)CC=C1,2.0024,80.54,-0.2254,-0.0318,0.1936,0.148036,32.765,-439.063776,-439.055281,-439.054336,-439.096726,9
22310,CC1CC(CCO1)=NO,0.37,79.74,-0.2363,0.0099,0.2462,0.171073,34.077,-440.263135,-440.254265,-440.253321,-440.296547,9
22311,CC1CCCC(C1)=NO,0.8996,86.36,-0.2364,0.0165,0.2529,0.195219,35.535,-404.342344,-404.333253,-404.332308,-404.375889,9
22312,CC1COCC(C1)=NO,1.2786,79.53,-0.2453,0.0059,0.2512,0.171083,34.062,-440.255403,-440.246485,-440.245541,-440.288873,9
22313,ON=C1CCCC(O)C1,0.6096,79.01,-0.2401,0.0106,0.2507,0.171713,34.325,-440.266971,-440.258139,-440.257195,-440.300322,9
22314,ON=C1COCC(O)C1,0.7189,72.19,-0.2465,0.0017,0.2482,0.147608,32.839,-476.178478,-476.169832,-476.168888,-476.211712,9
22315,CC(CC1CC1O)=NO,2.0024,79.5,-0.2363,0.019,0.2553,0.168186,37.158,-440.227323,-440.217047,-440.216103,-440.263567,9
22316,CC1CC1CC(C)=NO,0.7361,86.25,-0.2377,0.019,0.2567,0.191673,38.463,-404.304859,-404.294195,-404.293251,-404.341805,9
22317,CC1CN1CC(C)=NO,1.1261,83.75,-0.2282,0.0156,0.2439,0.17979,37.532,-420.339951,-420.329467,-420.328523,-420.376598,9
22318,CC1OC1CC(C)=NO,1.9464,79.17,-0.2459,0.0071,0.253,0.16746,36.895,-440.231931,-440.221481,-440.220537,-440.268965,9
22319,CN1CC1CC(C)=NO,1.0158,83.59,-0.2267,0.013,0.2397,0.180026,37.461,-420.335222,-420.324869,-420.323925,-420.371312,9
22320,CC1=C(CC(=NO)C1)C,1.0709,86.5,-0.2237,0.0149,0.2386,0.168923,35.915,-403.141903,-403.132225,-403.131281,-403.176361,9
22321,CC1=CC(=NO)C(=N)N1,3.6273,82.7,-0.1942,-0.0482,0.1461,0.123886,32.356,-434.05008,-434.041326,-434.040382,-434.083437,9
22322,CC1=CC(=O)C(=NO)C1,3.9552,79.54,-0.2282,-0.0652,0.163,0.123147,31.391,-437.882304,-437.873788,-437.872844,-437.915584,9
22323,CC1=CC(=NO)C(=O)C1,2.9199,81.62,-0.2285,-0.0655,0.163,0.122918,31.531,-437.881379,-437.87286,-437.871916,-437.914595,9
22324,CC1=CC(=NO)C(=O)N1,3.484,77.39,-0.2091,-0.0626,0.1466,0.112002,31.224,-453.952989,-453.944532,-453.943588,-453.985987,9
22325,C1C(=CC(=O)C1=NO)N,6.0301,77.95,-0.2147,-0.0422,0.1725,0.112569,31.481,-453.941452,-453.933063,-453.932119,-453.974401,9
22326,C1C(=CC(=NO)C1=O)N,5.3706,79.48,-0.203,-0.048,0.155,0.112461,31.488,-453.941524,-453.93319,-453.932245,-453.97442,9
22327,CC1=CC(=O)CC1=NO,3.5263,80.41,-0.2422,-0.0673,0.1748,0.123174,31.49,-437.896433,-437.887882,-437.886938,-437.929808,9
22328,CC1=CC(=NO)CC1=O,2.4877,81.55,-0.2404,-0.0708,0.1696,0.12298,31.67,-437.894061,-437.885353,-437.884409,-437.927816,9
22329,C1C(=O)C=C(C1=NO)N,5.5614,77.99,-0.223,-0.0541,0.1688,0.112371,31.651,-453.952518,-453.943997,-453.943052,-453.985843,9
22330,C1C(=NO)C=C(C1=O)N,2.4773,80.21,-0.209,-0.059,0.1501,0.112533,31.539,-453.952014,-453.943663,-453.942718,-453.984851,9
22331,CC1=CC(O)C(C1)=NO,2.2703,78.65,-0.2418,-0.004,0.2378,0.14611,34.274,-439.056048,-439.046856,-439.045912,-439.089922,9
22332,CC1C=C(C)CC1=NO,0.8335,85.44,-0.2304,0.0131,0.2435,0.16944,35.566,-403.137301,-403.127813,-403.126869,-403.1715,9
22333,CC1CC(=NO)C(=N)O1,2.9564,75.02,-0.2498,-0.0422,0.2076,0.135754,31.811,-455.122622,-455.114119,-455.113175,-455.156086,9
22334,CC1CC(=O)C(C1)=NO,2.7298,78.03,-0.231,-0.0647,0.1663,0.146764,32.884,-439.07643,-439.067692,-439.066748,-439.109906,9
22335,CC1CC(=NO)C(=O)N1,3.8378,74.49,-0.2338,-0.0385,0.1953,0.136158,32.186,-455.146791,-455.138162,-455.137218,-455.180447,9
22336,CC1CC(=NO)C(=O)O1,4.1377,70.03,-0.2552,-0.0572,0.1981,0.123634,30.868,-475.023737,-475.015355,-475.014411,-475.057234,9
22337,CN1CC(=NO)C(=O)C1,2.0956,73.71,-0.2125,-0.071,0.1415,0.135181,31.888,-455.100973,-455.092369,-455.091424,-455.134451,9
22338,ON=C1CC(O)CC1=O,1.9791,70.72,-0.2354,-0.0692,0.1662,0.123157,31.695,-474.999376,-474.990892,-474.989948,-475.032664,9
22339,CC1=CC(O)CC1=NO,1.4214,80.53,-0.2251,-0.031,0.1941,0.146588,34.103,-439.062315,-439.053185,-439.052241,-439.096748,9
22340,CC1CC(=NO)C(C)=C1,0.9649,88.12,-0.214,-0.0196,0.1944,0.170044,35.39,-403.138585,-403.129171,-403.128227,-403.172904,9
22341,CC1CC(=NO)C(N)=N1,1.7647,80.11,-0.2206,-0.0319,0.1887,0.147866,34.215,-435.255441,-435.246456,-435.245511,-435.289053,9
22342,CC1=CN(CC1=NO)C,2.1578,87.46,-0.1762,-0.0091,0.1672,0.158483,34.722,-419.179611,-419.170165,-419.169221,-419.213536,9
22343,CC1=CC(CC1O)=NO,1.0005,82.21,-0.222,-0.0302,0.1918,0.146437,34.164,-439.066551,-439.057302,-439.056358,-439.101318,9
22344,CC1CC(C=C1C)=NO,1.861,89.57,-0.2109,-0.0196,0.1913,0.169898,35.449,-403.141967,-403.132458,-403.131513,-403.176554,9
22345,CC1CC(C=C1N)=NO,3.6331,86.67,-0.1847,0.0044,0.1892,0.1594,35.349,-419.197478,-419.188179,-419.187235,-419.231828,9
22346,CC1=CC(=NO)CN1C,2.9857,88.26,-0.1768,-0.0074,0.1694,0.158234,34.854,-419.184758,-419.175279,-419.174335,-419.218781,9
22347,NC1=CC(CC1O)=NO,2.694,79.58,-0.1929,-0.0049,0.188,0.136265,33.725,-455.123896,-455.115081,-455.114137,-455.157435,9
22348,CC1CC(=O)CC1=NO,2.2933,75.43,-0.2449,-0.027,0.2179,0.145987,33.343,-439.083596,-439.074653,-439.073709,-439.117668,9
22349,CC1CC(CC1=O)=NO,2.0229,75.99,-0.245,-0.0267,0.2184,0.145984,33.357,-439.085359,-439.076377,-439.075433,-439.119385,9
22350,CC1NC(=O)CC1=NO,3.4263,72.72,-0.246,-0.0092,0.2368,0.135468,32.615,-455.156701,-455.147869,-455.146924,-455.190796,9
22351,CC1OC(=N)CC1=NO,2.7203,73.85,-0.2588,-0.0139,0.245,0.135008,32.295,-455.130912,-455.122113,-455.121169,-455.165197,9
22352,CC1OC(=O)CC1=NO,3.8725,68.66,-0.2659,-0.0213,0.2446,0.122872,31.327,-475.033115,-475.0245,-475.023555,-475.067204,9
22353,CN1CC(=NO)CC1=O,3.0555,73.81,-0.2437,-0.0082,0.2355,0.135446,32.082,-455.151627,-455.142711,-455.141767,-455.18575,9
22354,ON=C1CC(=O)CC1O,3.3173,68.81,-0.2468,-0.0291,0.2177,0.122696,31.869,-475.007898,-474.999334,-474.99839,-475.041583,9
22355,ON=C1CC(O)C(=O)C1,2.1018,68.7,-0.2594,-0.0405,0.2189,0.122727,31.711,-475.009072,-475.000608,-474.999664,-475.042414,9
22356,CC1CC(CC1C)=NO,1.0093,85.47,-0.236,0.0146,0.2505,0.19352,36.841,-404.336631,-404.327022,-404.326078,-404.370939,9
22357,CC1CC(CC1O)=NO,0.9801,77.75,-0.2424,0.0073,0.2497,0.170092,35.61,-440.261535,-440.252199,-440.251255,-440.295517,9
22358,ON=C1CC(O)C(O)C1,1.8003,70.89,-0.2501,-0.0044,0.2458,0.147032,33.756,-476.189667,-476.180856,-476.179912,-476.223318,9
22359,CC1=CC(=NO)C(O)C1,1.4391,82.31,-0.221,-0.0288,0.1922,0.146506,33.989,-439.06722,-439.057998,-439.057053,-439.101759,9
22360,CC1CC(C)=CC1=NO,1.681,89.15,-0.2113,-0.0194,0.1919,0.169897,35.405,-403.143308,-403.133773,-403.132829,-403.178,9
22361,CC1CC(N)=CC1=NO,3.4839,86.39,-0.1854,0.0045,0.1898,0.159419,35.297,-419.19868,-419.189381,-419.188437,-419.232917,9
22362,CC1NC(C)=CC1=NO,2.6669,86.08,-0.1828,-0.0075,0.1753,0.158518,35.186,-419.194734,-419.18531,-419.184366,-419.228717,9
22363,NC1=CC(=NO)C(O)C1,3.1421,79.65,-0.193,-0.0042,0.1888,0.136002,33.921,-455.123879,-455.114869,-455.113925,-455.158092,9
22364,CC1CC(=NO)C(C)O1,1.061,78.35,-0.2422,0.0024,0.2446,0.169338,35.389,-440.261231,-440.251712,-440.250768,-440.295899,9
22365,CC1CC(C)C(C1)=NO,0.8256,85.93,-0.237,0.0145,0.2515,0.193498,36.878,-404.340305,-404.330616,-404.329672,-404.374656,9
22366,CC1CC(O)C(C1)=NO,1.2089,78.38,-0.2496,-0.0016,0.248,0.170391,35.27,-440.263978,-440.25481,-440.253866,-440.297621,9
22367,CC1CC(O)CC1=NO,1.1638,78.57,-0.2409,0.0097,0.2506,0.169942,35.686,-440.263275,-440.253832,-440.252888,-440.29749,9
22368,CN1CC(O)C(C1)=NO,1.1486,74.96,-0.2088,-0.0054,0.2034,0.158668,34.418,-456.29011,-456.2809,-456.279956,-456.324243,9
22369,ON=C1CC(O)CC1O,2.6443,71.34,-0.2511,-0.002,0.2491,0.146344,34.429,-476.18648,-476.177263,-476.176319,-476.220629,9
22370,CC12CC(=NO)C1CO2,1.2206,76.43,-0.2433,-0.0009,0.2424,0.14589,32.59,-439.014016,-439.005427,-439.004482,-439.04725,9
22371,CC12CCC1C(C2)=NO,1.0581,83.53,-0.2372,0.008,0.2452,0.169909,34.137,-403.089061,-403.080202,-403.079258,-403.122677,9
22372,CC12COC1C(C2)=NO,2.242,76.73,-0.2452,-0.0087,0.2365,0.146203,32.319,-439.00687,-438.998319,-438.997375,-439.040132,9
22373,ON=C1CC2(O)CCC12,1.6848,76.18,-0.2401,0.0049,0.245,0.14599,33.171,-439.014199,-439.005486,-439.004542,-439.047816,9
22374,ON=C1CC2(O)CNC12,1.175,72.98,-0.2244,-0.0007,0.2237,0.13484,32.398,-455.049733,-455.041276,-455.040332,-455.082845,9
22375,ON=C1CC2(O)COC12,2.7315,69.48,-0.2482,-0.0131,0.2351,0.122226,31.37,-474.929826,-474.921394,-474.92045,-474.963103,9
22376,CC12CC(=NO)C1C2O,1.392,77.57,-0.2255,0.0171,0.2425,0.145519,34.429,-439.01305,-439.003947,-439.003003,-439.046554,9
22377,CC1C2C(CC12C)=NO,1.4407,84.88,-0.2249,0.0179,0.2428,0.169053,35.691,-403.088301,-403.078911,-403.077967,-403.122069,9
22378,CC1C2C(CC12O)=NO,2.1389,77.58,-0.2205,0.0153,0.2357,0.145063,34.767,-439.009602,-439.000302,-438.999358,-439.043455,9
22379,CN1C2C(CC12C)=NO,0.9507,81.56,-0.2318,0.0077,0.2395,0.157076,34.842,-419.121272,-419.112007,-419.111063,-419.154983,9
22380,ON=C1CC2(O)C(O)C12,1.3743,69.91,-0.2303,0.0128,0.2431,0.121594,33.41,-474.934179,-474.925238,-474.924294,-474.967627,9
22381,CC12CC(CC1N2)=NO,1.1071,78.86,-0.2427,0.0027,0.2454,0.159501,33.031,-419.165418,-419.156922,-419.155978,-419.198324,9
22382,CC12CC(CC1O2)=NO,1.8518,75.1,-0.2444,0.0086,0.253,0.146441,32.519,-439.050402,-439.04193,-439.040986,-439.083384,9
22383,CC12CC1CC(C2)=NO,0.8776,82.48,-0.2394,0.0115,0.2509,0.170872,33.879,-403.120489,-403.111877,-403.110933,-403.153418,9
22384,ON=C1CC2CC2(O)C1,1.2196,74.91,-0.2427,0.0062,0.2488,0.147158,32.719,-439.042632,-439.034332,-439.033388,-439.075285,9
22385,CC12CC(C1)CC2=NO,0.9797,82.71,-0.2347,0.0243,0.259,0.171515,33.068,-403.109305,-403.101041,-403.100097,-403.141689,9
22386,CC12CC(CC1=NO)O2,1.5043,75.31,-0.2441,0.0118,0.2559,0.147045,31.888,-439.029429,-439.021287,-439.020343,-439.061832,9
22387,CC12CN(C1)CC2=NO,1.1395,78.87,-0.2272,0.0167,0.2439,0.160026,32.166,-419.134227,-419.126081,-419.125137,-419.166576,9
22388,ON=C1CC2CC1(O)C2,1.2738,75.52,-0.2411,0.0133,0.2544,0.148248,31.65,-439.03727,-439.02939,-439.028446,-439.069297,9
22389,ON=C1CN2CC1(O)C2,1.3568,71.91,-0.2371,0.0055,0.2426,0.136691,30.735,-455.061988,-455.054242,-455.053298,-455.093953,9
22390,CC(=NO)CC1CCC1,0.6786,86.56,-0.2375,0.0162,0.2537,0.192694,36.785,-404.305905,-404.295722,-404.294778,-404.34296,9
22391,CC(CC1CCO1)=NO,1.973,79.29,-0.2348,0.0168,0.2516,0.16877,35.084,-440.228652,-440.218649,-440.217704,-440.265513,9
22392,CC(=NO)CC1COC1,1.3574,78.77,-0.2452,0.0084,0.2536,0.169135,34.922,-440.22312,-440.213218,-440.212274,-440.259374,9
22393,ON=C1CC(CC#C)C1,0.6576,82.62,-0.2436,0.0042,0.2478,0.144974,34.585,-401.863209,-401.853803,-401.852859,-401.898428,9
22394,ON=C1CC(CC#N)C1,3.5388,77.46,-0.2539,-0.0076,0.2463,0.134784,32.45,-417.971146,-417.962119,-417.961175,-418.006213,9
22395,C#CCN1CC(=NO)C1,0.8668,79.94,-0.2283,0.0002,0.2285,0.133239,33.507,-417.891418,-417.882228,-417.881284,-417.925867,9
22396,C1C(=NO)CN1CC#N,3.9573,74.81,-0.2463,-0.0124,0.2339,0.122965,31.439,-433.998016,-433.989182,-433.988238,-434.032362,9
22397,ON=C1CC(C1)OC=N,2.9608,76.98,-0.2515,-0.0045,0.2471,0.133935,32.544,-455.083133,-455.073969,-455.073025,-455.118568,9
22398,ON=C1CC(CC=O)C1,1.9554,77.9,-0.2499,-0.0272,0.2228,0.144887,33.397,-439.039449,-439.030021,-439.029077,-439.075263,9
22399,C1C(=NO)CN1CC=O,2.3529,74.86,-0.2369,-0.0312,0.2058,0.133035,32.444,-455.07086,-455.06163,-455.060686,-455.10604,9
22400,ON=C1CC(C1)NC=O,3.1805,75.89,-0.2507,-0.003,0.2478,0.134797,32.579,-455.114203,-455.105126,-455.104182,-455.149341,9
22401,ON=C1CC(C1)OC=O,3.3075,72.21,-0.2567,-0.0098,0.2469,0.121773,31.511,-474.986398,-474.977463,-474.976518,-475.021469,9
22402,CC#CC1CC(C1)=NO,1.0243,87.18,-0.243,0.0063,0.2493,0.145019,34.766,-401.874562,-401.86462,-401.863676,-401.912046,9
22403,CCCC1CC(C1)=NO,1.0973,87.84,-0.2391,0.0104,0.2495,0.192307,37.193,-404.306912,-404.296735,-404.295791,-404.343,9
22404,CCCN1CC(=NO)C1,0.8941,85.21,-0.2192,0.0059,0.2251,0.180608,36.155,-420.33895,-420.32895,-420.328006,-420.374492,9
22405,CCOC1CC(C1)=NO,1.3829,81.58,-0.2415,0.0071,0.2486,0.168203,35.669,-440.22762,-440.217723,-440.216779,-440.263339,9
22406,COCC1CC(C1)=NO,1.4783,81.16,-0.2409,0.0079,0.2488,0.16850300000000001,35.383,-440.220083,-440.210117,-440.209172,-440.25656,9
22407,OCCC1CC(C1)=NO,1.6383,80.47,-0.2407,0.0088,0.2495,0.168879,35.922,-440.226639,-440.216676,-440.215732,-440.262543,9
22408,C1C(=NO)CN1CCO,1.8261,77.84,-0.2165,0.0106,0.2271,0.157342,34.821,-456.259867,-456.250201,-456.249257,-456.294906,9
22409,C1CC2(C1)CC(=NO)C2,1.0276,83.69,-0.2397,0.0076,0.2474,0.16998,33.556,-403.086821,-403.078013,-403.077069,-403.122218,9
22410,ON=C1CC2(CCO2)C1,1.7283,76.57,-0.2436,0.0028,0.2464,0.146213,31.941,-439.013327,-439.004793,-439.003849,-439.047202,9
22411,C1C(=NO)CC12COC2,1.0281,76.1,-0.2484,-0.002,0.2464,0.146142,31.747,-439.004534,-438.995875,-438.994931,-439.03952,9
22412,CC1CC11CC(C1)=NO,0.9826,84.63,-0.2398,0.0071,0.2469,0.168902,35.188,-403.086187,-403.076885,-403.075941,-403.120577,9
22413,CC1NC11CC(C1)=NO,1.4546,81.08,-0.2415,0.0025,0.244,0.157556,34.392,-419.130868,-419.121728,-419.120784,-419.165035,9
22414,CC1OC11CC(C1)=NO,1.5424,77.28,-0.2476,-0.0017,0.2459,0.144698,33.733,-439.016143,-439.007094,-439.006149,-439.050213,9
22415,ON=C1CC2(CC2O)C1,2.0949,77.45,-0.2393,0.008,0.2472,0.145358,33.931,-439.007754,-438.998759,-438.997815,-439.041913,9
22416,CC(=NO)C12CC(C1)C2,0.5051,83.89,-0.238,0.0103,0.2482,0.170324,33.554,-403.065056,-403.056214,-403.05527,-403.099191,9
22417,CC(=NO)C12CC(C1)O2,1.5372,76.59,-0.2374,-0.0052,0.2323,0.145597,32.598,-438.977557,-438.968798,-438.967854,-439.011763,9
22418,CC(=NO)C12CN(C1)C2,1.8014,79.69,-0.2312,0.0009,0.2322,0.158738,32.697,-419.087705,-419.078954,-419.07801,-419.121901,9
22419,CC12CC(C1)C(C2)=NO,1.2356,83.28,-0.2344,0.0238,0.2582,0.171496,33.067,-403.108672,-403.100451,-403.099507,-403.14101900000003,9
22420,CC12CC(O1)C(C2)=NO,1.7659,75.92,-0.2441,0.011,0.2551,0.147038,31.874,-439.028796,-439.020705,-439.019761,-439.061134,9
22421,ON=C1CC2(O)CC1C2,1.003,75.7,-0.2393,0.0183,0.2576,0.147952,31.88,-439.034033,-439.026111,-439.025167,-439.066118,9
22422,CC12CC(=NO)C1(C)N2,2.3818,81.54,-0.2212,0.0147,0.2359,0.157204,35.335,-419.131123,-419.12175,-419.120806,-419.164828,9
22423,CC12CC(=NO)C1(C)O2,1.9625,77.56,-0.2422,0.0054,0.2476,0.144305,34.755,-439.017976,-439.00865,-439.007706,-439.051708,9
22424,CC12CC1(C)C(C2)=NO,1.385,84.99,-0.2233,0.0213,0.2446,0.168785,36.036,-403.09304,-403.083525,-403.082581,-403.126871,9
22425,CC12CC1(O)C(C2)=NO,1.2354,77.89,-0.227,0.0155,0.2425,0.145081,34.865,-439.013527,-439.004267,-439.003322,-439.047141,9
22426,CC12CC1(O)CC2=NO,1.7581,77.58,-0.2273,0.0169,0.2442,0.145036,34.931,-439.014211,-439.004911,-439.003966,-439.047898,9
22427,ON=C1CC2(O)CC12O,2.1492,70.81,-0.2222,0.0124,0.2346,0.121254,33.793,-474.932337,-474.923293,-474.922349,-474.96578,9
22428,ON=C1CC2CC(C1)O2,1.4225,74.15,-0.2398,0.0075,0.2473,0.149112,29.847,-439.04001,-439.032537,-439.031592,-439.072026,9
22429,ON=C1CC2CC(C2)C1,0.8243,81.36,-0.2365,0.0117,0.2481,0.172876,31.394,-403.115199,-403.107375,-403.106431,-403.14831,9
22430,ON=C1CC23CC(C2)C13,0.8268,82.24,-0.2447,0.0034,0.248,0.147779,29.989,-401.785405,-401.778021,-401.777077,-401.817114,9
22431,ON=C1CC23CC(O2)C13,1.9741,74.96,-0.2415,-0.0003,0.2413,0.12294,29.044,-437.705426,-437.698158,-437.697214,-437.737011,9
22432,ON=C1CC23CN(C2)C13,2.032,78.89,-0.2185,-0.0128,0.2057,0.135807,29.457,-417.801008,-417.793664,-417.79272,-417.83272,9
22433,CC(C#C)C(=NO)C#C,0.3869,81.55,-0.2457,-0.037,0.2087,0.119722,36.283,-400.636275,-400.626287,-400.625342,-400.671375,9
22434,CC(C#N)C(=NO)C#C,3.7797,76.54,-0.2598,-0.0525,0.2073,0.109506,34.12,-416.743629,-416.734014,-416.73307,-416.778601,9
22435,CC(C=O)C(=NO)C#C,2.3896,77.24,-0.2467,-0.0538,0.193,0.119655,35.116,-437.81627,-437.806219,-437.805275,-437.852373,9
22436,CN=C(C(=NO)C#C)N,2.4743,81.94,-0.2318,-0.0512,0.1806,0.121346,35.932,-433.991723,-433.981804,-433.980859,-434.02644,9
22437,C[NH+]=C(N)C(C=O)=N[O-],9.7874,79.34,-0.1752,-0.0471,0.1281,0.121103,34.732,-471.16096,-471.150899,-471.149955,-471.196308,9
22438,CNC(=[NH2+])C(=N[O-])C#N,9.3767,78.89,-0.1954,-0.0539,0.1415,0.111276,33.648,-450.098345,-450.08865,-450.087706,-450.133156,9
22439,CNC(=O)C(=NO)C#C,3.4558,75.48,-0.2472,-0.0623,0.1849,0.109734,34.227,-453.896115,-453.886216,-453.885272,-453.931728,9
22440,CNC(=[NH2+])C(C=O)=N[O-],9.7874,79.34,-0.1752,-0.0471,0.1281,0.121103,34.732,-471.160959,-471.150899,-471.149955,-471.196308,9
22441,CCC(=NO)C(=O)NC,3.2076,77.72,-0.2454,-0.036,0.2094,0.156863,37.056,-456.339621,-456.328934,-456.32799,-456.377337,9
22442,CNC(=[NH2+])C(CO)=N[O-],6.7233,80.28,-0.1661,-0.0281,0.138,0.146277,36.3,-472.353931,-472.343767,-472.342823,-472.389224,9
22443,C[NH+]=C(N)C(CO)=N[O-],6.7235,80.28,-0.1661,-0.028,0.138,0.146276,36.302,-472.353932,-472.343768,-472.342824,-472.389221,9
22444,CCC(=NO)C(C)C#C,0.4539,84.13,-0.2473,0.0076,0.2549,0.16721,38.974,-403.081598,-403.070856,-403.069912,-403.117685,9
22445,CCC(=NO)C(C)C#N,3.7649,78.92,-0.2636,-0.0101,0.2535,0.156989,36.839,-419.189537,-419.179162,-419.178218,-419.225506,9
22446,CCC(=NO)C(C)C=O,2.1956,79.62,-0.2431,-0.0367,0.2065,0.16721,37.811,-440.261668,-440.250896,-440.249952,-440.298344,9
22447,CC(CO)C(=NO)C#C,1.0677,79.39,-0.2411,-0.033,0.2081,0.143688,37.679,-439.004234,-438.993724,-438.99278,-439.039878,9
22448,CCC(C)C(=NO)C#C,0.2659,86.68,-0.2393,-0.0306,0.2088,0.167196,38.882,-403.082119,-403.071415,-403.070471,-403.118,9
22449,CCC(O)C(=NO)C#C,1.2956,79.92,-0.2462,-0.0387,0.2075,0.143642,37.587,-439.006743,-438.996291,-438.995347,-439.042711,9
22450,COC(C)C(=NO)C#C,0.8164,79.64,-0.2454,-0.0383,0.2072,0.143124,37.263,-438.999261,-438.988714,-438.987769,-439.035207,9
22451,C[NH2+]C(C)C(C=O)=N[O-],6.4218,80.21,-0.2345,-0.0763,0.1582,0.157412,35.33,-456.281099,-456.271121,-456.270177,-456.316289,9
22452,CC(CO)C(CO)=NO,2.5429,74.3,-0.2542,-0.0061,0.2481,0.168301,38.567,-477.368366,-477.357669,-477.356725,-477.404407,9
22453,CCC(=NO)C(C)CO,0.903,81.75,-0.2411,0.0077,0.2488,0.191348,40.306,-441.444241,-441.432972,-441.432028,-441.481414,9
22454,CCC(=NO)C(C)OC,1.1247,82.11,-0.2401,0.0177,0.2578,0.190401,40.084,-441.441247,-441.429985,-441.42904,-441.477878,9
22455,CCC(=NO)C(O)CO,2.3207,74.35,-0.2491,-0.0098,0.2393,0.168584,38.291,-477.375729,-477.365203,-477.364259,-477.411468,9
22456,CCC(C)C(CC)=NO,0.5515,88.94,-0.2384,0.0173,0.2557,0.2147,41.556,-405.524972,-405.51352,-405.512576,-405.561778,9
22457,CCC(C)C(CO)=NO,1.4844,81.75,-0.2522,0.0012,0.2535,0.191646,39.831,-441.445874,-441.434945,-441.434,-441.48205,9
22458,CCC(O)C(CC)=NO,1.7075,81.99,-0.2459,0.0079,0.2538,0.191077,40.406,-441.449855,-441.438652,-441.437708,-441.486271,9
22459,C[NH2+]C(C)C(CO)=N[O-],8.5961,82.15,-0.1449,0.0102,0.1551,0.180821,37.942,-457.431408,-457.420905,-457.419961,-457.466872,9
22460,C#CC#CC(=NO)C#C,0.536,94.77,-0.2384,-0.0757,0.1627,0.073555,32.646,-398.210974,-398.201866,-398.200922,-398.245286,9
22461,C#CCCC(=NO)C#C,0.6728,82.66,-0.2456,-0.0365,0.209,0.120058,35.658,-400.639605,-400.62965,-400.628706,-400.675143,9
22462,C#CC(=NO)CCC#N,4.104,77.51,-0.2574,-0.0484,0.209,0.10988,33.486,-416.748022,-416.738458,-416.737514,-416.783369,9
22463,C#CC(=NO)C#CC=O,3.1008,83.29,-0.2565,-0.1006,0.1559,0.073455,31.394,-435.374715,-435.365378,-435.364434,-435.410598,9
22464,[O-]N=C(CNC=[NH2+])C#N,8.957,78.85,-0.2292,-0.0571,0.172,0.112054,32.26,-450.082145,-450.072787,-450.071843,-450.117221,9
22465,ON=C(COC=N)C#C,3.5859,75.49,-0.2541,-0.0462,0.2079,0.109371,33.331,-453.852134,-453.842562,-453.841617,-453.887632,9
22466,C#CC(=NO)CCC=O,2.7484,77.82,-0.2501,-0.0413,0.2088,0.119875,34.452,-437.816552,-437.806575,-437.805631,-437.852866,9
22467,C#CC(=NO)CNC=O,3.3806,74.47,-0.2479,-0.0452,0.2027,0.110126,33.386,-453.888135,-453.878556,-453.877612,-453.923829,9
22468,[O-]N=C(CNC=[NH2+])C=O,8.4779,78.21,-0.2252,-0.0653,0.1599,0.122432,33.049,-471.152078,-471.142497,-471.141553,-471.187432,9
22469,CC#CCC(=NO)C#C,0.2754,85.54,-0.2409,-0.0332,0.2077,0.119786,35.863,-400.646682,-400.636189,-400.635245,-400.684169,9
22470,NC=[NH+]CC(=N[O-])C#N,8.9533,78.85,-0.2292,-0.0572,0.172,0.112059,32.257,-450.082139,-450.072784,-450.07184,-450.117213,9
22471,NC=[NH+]CC(C=O)=N[O-],8.4782,78.21,-0.2252,-0.0653,0.1599,0.122453,33.044,-471.152062,-471.142488,-471.141544,-471.187384,9
22472,CCC#CC(=NO)C#C,0.9034,90.41,-0.2288,-0.0504,0.1783,0.120572,35.51,-400.647549,-400.63737,-400.636426,-400.684078,9
22473,C#CC(=NO)C#CCO,1.4626,83.19,-0.2315,-0.0532,0.1783,0.096795,34.274,-436.560839,-436.550807,-436.549863,-436.597453,9
22474,CCC#CC(=NO)CC,0.8533,92.43,-0.2241,-0.0207,0.2034,0.168146,38.125,-403.094534,-403.083575,-403.08263,-403.132451,9
22475,CCC#CC(=NO)CO,1.65,85.76,-0.2358,-0.0348,0.201,0.145024,36.503,-439.014688,-439.004252,-439.003308,-439.051661,9
22476,CCC(=NO)C#CCO,1.2894,85.17,-0.2272,-0.0241,0.2031,0.144357,36.899,-439.008628,-438.997812,-438.996868,-439.046822,9
22477,CCC(=NO)C#CC#C,0.8586,98.1,-0.2314,-0.0554,0.1759,0.120966,35.445,-400.659112,-400.649182,-400.648238,-400.694638,9
22478,CCC(=NO)C#CC#N,4.6064,88.06,-0.2631,-0.0819,0.1812,0.110654,33.153,-416.758196,-416.748636,-416.747692,-416.793508,9
22479,CCC(=NO)C#CC=O,3.7325,87.35,-0.2565,-0.085,0.1715,0.121068,34.027,-437.824503,-437.814411,-437.813467,-437.861335,9
22480,CCC(=NO)CC#CC,0.7631,87.49,-0.2427,0.0106,0.2534,0.167553,38.432,-403.093186,-403.082017,-403.081073,-403.131528,9
22481,NC=[NH+]CC(CO)=N[O-],9.0007,85.35,-0.1509,-0.0707,0.0801,0.14639,34.457,-472.294853,-472.28559,-472.284646,-472.328766,9
22482,CCC(=NO)CCC#C,0.7424,85.4,-0.2441,0.0065,0.2506,0.167736,38.271,-403.082515,-403.071844,-403.0709,-403.119002,9
22483,CCC(=NO)CCC#N,4.0912,80.15,-0.2582,-0.0073,0.2509,0.157525,36.13,-419.190735,-419.18044,-419.179496,-419.227084,9
22484,C#CCCC(=NO)CO,1.3489,78.06,-0.2578,-0.0098,0.248,0.14463,36.56,-439.002682,-438.992517,-438.991573,-439.038525,9
22485,C(CC(=NO)CO)C#N,4.3837,72.59,-0.2708,-0.0239,0.2469,0.134399,34.455,-455.111326,-455.101499,-455.100555,-455.147237,9
22486,CCC(=NO)CCC=O,2.3316,80.35,-0.2457,-0.0253,0.2204,0.167596,37.072,-440.26004,-440.249332,-440.248388,-440.297407,9
22487,CCC(=NO)CNC=O,3.8364,76.76,-0.247,-0.0018,0.2452,0.157305,36.198,-456.334972,-456.324579,-456.323634,-456.371812,9
22488,CCC(COC=N)=NO,2.9574,76.75,-0.2582,-0.008,0.2502,0.157014,35.964,-456.299804,-456.289425,-456.288481,-456.33677,9
22489,CCC(=NO)COC=O,3.6463,72.63,-0.2638,-0.0141,0.2497,0.144781,34.958,-476.202822,-476.192635,-476.191691,-476.239721,9
22490,C(CC(=NO)CO)C=O,3.0832,73.14,-0.2552,-0.0302,0.2251,0.144502,35.38,-476.180052,-476.169864,-476.16892,-476.216645,9
22491,OCC(CNC=[NH2+])=N[O-],0.6302,71.25,-0.2271,-0.0036,0.2235,0.14841,33.338,-472.347666,-472.338674,-472.337729,-472.381801,9
22492,CCCCC(=NO)C#C,0.3405,87.43,-0.2391,-0.0294,0.2097,0.167428,38.264,-403.083107,-403.072391,-403.071447,-403.119549,9
22493,CCOCC(=NO)C#C,1.1883,81.37,-0.2402,-0.0312,0.209,0.143121,36.621,-438.995162,-438.984597,-438.983653,-439.031996,9
22494,C[NH2+]CCC(=N[O-])C#N,19.0204,84.35,-0.1196,-0.0406,0.079,0.14671,34.701,-435.139327,-435.129078,-435.128134,-435.176286,9
22495,COCCC(=NO)C#C,0.7598,80.76,-0.2415,-0.0335,0.2081,0.143593,36.501,-438.995759,-438.985256,-438.984312,-439.032183,9
22496,C#CC(=NO)CCCO,1.5866,80.08,-0.2402,-0.0308,0.2094,0.143953,36.988,-439.00265,-438.992131,-438.991186,-439.039036,9
22497,CC[NH2+]CC(C=O)=N[O-],6.8626,79.82,-0.233,-0.0738,0.1593,0.157615,34.752,-456.283386,-456.273383,-456.272439,-456.319398,9
22498,C[NH2+]CCC(C=O)=N[O-],7.5115,80.58,-0.2225,-0.0681,0.1544,0.158024,34.441,-456.283565,-456.273752,-456.272808,-456.318953,9
22499,CCC(=NO)CCCO,1.4604,82.73,-0.2397,0.0148,0.2545,0.191487,39.644,-441.446413,-441.435121,-441.434177,-441.484035,9
22500,CCC(=NO)CCOC,1.15,83.36,-0.2424,0.0108,0.2532,0.191182,39.108,-441.439049,-441.427806,-441.426862,-441.476618,9
22501,CCCCC(=NO)CC,0.5222,89.3,-0.2391,0.0194,0.2585,0.214836,40.926,-405.526856,-405.515409,-405.514465,-405.564305,9
22502,CCCCC(=NO)CO,1.5181,82.85,-0.2536,-0.0005,0.2531,0.191951,39.165,-441.447408,-441.436451,-441.435507,-441.484401,9
22503,CC[NH2+]CC(CO)=N[O-],9.2336,82.82,-0.1434,0.013,0.1564,0.181595,36.944,-457.430588,-457.420291,-457.419347,-457.466619,9
22504,CCC(=NO)COCC,0.6572,82.65,-0.2486,0.0053,0.2539,0.191265,39.093,-441.443727,-441.432598,-441.431654,-441.481276,9
22505,COCCC(=NO)CO,0.7599,75.81,-0.256,-0.0062,0.2497,0.168161,37.384,-477.360038,-477.349309,-477.348365,-477.397024,9
22506,C(CC(=NO)CO)CO,2.0642,75.3,-0.2397,0.0187,0.2584,0.167468,38.592,-477.365882,-477.354759,-477.353815,-477.403179,9
22507,CC1(CCC1=NO)C#C,0.8475,82.25,-0.2469,-0.001,0.2459,0.144333,35.759,-401.863873,-401.85418,-401.853235,-401.899113,9
22508,CC1(CCC1=NO)C#N,4.1176,76.95,-0.264,-0.0191,0.2449,0.134199,33.548,-417.971655,-417.96235,-417.961406,-418.006805,9
22509,CC1(NCC1=NO)C#C,0.84,79.11,-0.2379,-0.0053,0.2326,0.133176,34.968,-417.902519,-417.893078,-417.892133,-417.936582,9
22510,CC1(NCC1=NO)C#N,3.02,73.87,-0.2579,-0.0241,0.2337,0.122872,32.883,-434.008794,-433.999713,-433.998769,-434.042688,9
22511,CC1(OCC1=NO)C#C,1.2778,75.32,-0.257,-0.0098,0.2472,0.120315,34.099,-437.78164400000003,-437.772306,-437.771362,-437.815723,9
22512,CC1(OCC1=NO)C#N,4.1627,70.07,-0.2755,-0.0295,0.246,0.110024,32.027,-453.886462,-453.877486,-453.876541,-453.92034,9
22513,ON=C1CCC1(O)C#C,0.8939,75.33,-0.2518,-0.0135,0.2383,0.120737,34.457,-437.787243,-437.777844,-437.7769,-437.821785,9
22514,ON=C1CCC1(O)C#N,3.6328,70.1,-0.272,-0.0344,0.2376,0.110466,32.321,-453.892958,-453.883947,-453.883003,-453.9274,9
22515,CC1(CCC1=NO)C=O,2.2188,77.26,-0.2438,-0.0337,0.2102,0.144557,34.436,-439.045813,-439.036236,-439.035292,-439.080734,9
22516,CC1(NCC1=NO)C=O,2.4068,74.27,-0.2376,-0.0427,0.1949,0.133116,33.758,-455.08219,-455.072783,-455.071839,-455.116731,9
22517,CC1(OCC1=NO)C=O,2.5522,70.06,-0.2479,-0.0462,0.2017,0.12031,32.964,-474.962639,-474.953281,-474.952337,-474.997263,9
22518,ON=C1CCC1(O)C=O,2.4546,70.67,-0.2542,-0.0452,0.209,0.121479,32.587,-474.972038,-474.96313,-474.962186,-475.006008,9
22519,CC1(CO)CCC1=NO,1.8762,78.99,-0.2482,-0.0017,0.2466,0.169116,36.35,-440.235161,-440.22544,-440.224496,-440.269638,9
22520,CC1(CO)NCC1=NO,0.9645,75.91,-0.2267,0.0027,0.2293,0.157341,36.112,-456.270967,-456.261144,-456.2602,-456.305561,9
22521,CC1(CO)OCC1=NO,1.9359,72.25,-0.2492,-0.0064,0.2428,0.144949,34.93,-476.155228,-476.145673,-476.144729,-476.189586,9
22522,CCC1(C)CCC1=NO,0.6933,86.01,-0.2406,0.0102,0.2508,0.191831,38.273,-404.308904,-404.298607,-404.297663,-404.344244,9
22523,CCC1(C)NCC1=NO,1.1235,82.99,-0.2282,0.0071,0.2353,0.180623,37.54,-420.348534,-420.33841,-420.337466,-420.383416,9
22524,CCC1(C)OCC1=NO,0.9902,79.43,-0.2449,0.0019,0.2468,0.167767,36.758,-440.231658,-440.221573,-440.220629,-440.266643,9
22525,CCC1(O)CCC1=NO,1.2433,79.16,-0.2477,-0.0012,0.2465,0.168177,37.14,-440.237053,-440.227003,-440.226059,-440.271876,9
22526,COC1(C)CCC1=NO,0.7034,79.5,-0.2438,-0.0004,0.2434,0.167759,36.754,-440.224656,-440.214573,-440.213629,-440.259973,9
22527,OCC1(O)CCC1=NO,1.7746,72.01,-0.2524,-0.0101,0.2423,0.14584,34.67,-476.162906,-476.153611,-476.152667,-476.197276,9
22528,CC1(CC1)C(=NO)C#C,0.6405,82.96,-0.2376,-0.0327,0.2049,0.144487,35.984,-401.860136,-401.85057,-401.849626,-401.894343,9
22529,CC1(CN1)C(=NO)C#C,1.8132,79.53,-0.2387,-0.0347,0.204,0.133165,35.088,-417.898931,-417.889523,-417.888578,-417.932926,9
22530,CC1(CC1)C(=NO)CO,2.1301,77.74,-0.2495,0.0024,0.2519,0.168285,37.349,-440.226581,-440.216456,-440.215512,-440.26157,9
22531,CCC(=NO)C1(CC1)C,0.494,85.31,-0.2365,0.0127,0.2492,0.19203,38.688,-404.304525,-404.294159,-404.293215,-404.340057,9
22532,CCC(=NO)C1(C)CN1,1.5032,81.81,-0.232,0.0053,0.2374,0.180886,37.681,-420.343204,-420.33305,-420.332106,-420.378477,9
22533,CCC(=NO)C1(C)CO1,1.9588,77.88,-0.248,-0.0001,0.2479,0.167674,37.129,-440.224571,-440.214454,-440.21351,-440.259504,9
22534,CCC(=NO)C1(CC1)O,1.1944,78.15,-0.2406,0.004,0.2446,0.168509,37.1,-440.230337,-440.220572,-440.219628,-440.264855,9
22535,CC(=NO)C(C#C)C#C,0.7333,79.45,-0.2517,0.0019,0.2536,0.118958,36.626,-400.629951,-400.619651,-400.618707,-400.665933,9
22536,CC(=NO)C(C=O)C#C,2.7389,75.33,-0.2505,-0.0275,0.2229,0.119126,35.393,-437.81472,-437.804422,-437.803477,-437.851906,9
22537,CC(=NO)C(C=O)C=O,3.1735,70.13,-0.2504,-0.0459,0.2046,0.11929,34.166,-474.994766,-474.984624,-474.98368,-475.031256,9
22538,CC(=NO)C(CO)C#C,1.6393,77.15,-0.253,0.0019,0.2549,0.143451,37.669,-439.00562,-438.994999,-438.994055,-439.041984,9
22539,CC(=NO)C(CO)C#N,3.0758,72.03,-0.2686,-0.015,0.2535,0.133069,35.67,-455.112568,-455.102226,-455.101282,-455.149151,9
22540,CCC(C#C)C(C)=NO,0.3544,84.44,-0.2465,0.0088,0.2553,0.166533,39.23,-403.082964,-403.071951,-403.071006,-403.119755,9
22541,CCC(C#N)C(C)=NO,3.6281,79.23,-0.2628,-0.0089,0.2539,0.1563,37.105,-419.191063,-419.180415,-419.17947,-419.227653,9
22542,C[NH2+]C(C#C)C(C)=N[O-],2.2365,94.47,-0.2174,-0.1024,0.115,0.152058,40.823,-419.098429,-419.085942,-419.084998,-419.138715,9
22543,CC(=NO)C(CO)C=O,2.5706,72.72,-0.2448,-0.0366,0.2082,0.143488,36.619,-476.18357,-476.172959,-476.172014,-476.220207,9
22544,CCC(C=O)C(C)=NO,2.183,80.1,-0.2424,-0.0365,0.2059,0.166678,38.022,-440.262447,-440.251522,-440.250578,-440.299375,9
22545,CNC(C=O)C(C)=NO,1.7992,76.77,-0.2315,-0.0379,0.1935,0.15552,37.026,-456.30191,-456.291208,-456.290264,-456.338623,9
22546,CC(=NO)C(CO)CO,2.7096,74.94,-0.2418,0.0086,0.2504,0.168204,38.419,-477.373858,-477.363139,-477.362195,-477.410002,9
22547,CCC(CC)C(=NO)C,0.5735,89.03,-0.2386,0.0176,0.2562,0.214119,41.791,-405.525464,-405.513794,-405.51285,-405.562832,9
22548,CCC(CO)C(C)=NO,1.472,81.72,-0.2419,0.0132,0.2552,0.190636,40.505,-441.447603,-441.436105,-441.435161,-441.485042,9
22549,CCC(OC)C(C)=NO,0.5017,82.76,-0.2462,0.0085,0.2547,0.190238,40.13,-441.445292,-441.433852,-441.432908,-441.48238,9
22550,COC(CO)C(C)=NO,2.1779,75.52,-0.2484,-0.0015,0.2469,0.167357,38.399,-477.368097,-477.357139,-477.356195,-477.404696,9
22551,CC(=NO)C1(CC1)C#C,0.4984,82.37,-0.2332,0.0045,0.2377,0.14399,36.387,-401.864919,-401.85501,-401.854066,-401.90029,9
22552,CC(=NO)C1(CC1)C#N,3.7291,76.89,-0.2529,-0.0105,0.2424,0.133798,34.227,-417.972653,-417.963066,-417.962122,-418.008267,9
22553,CC(=NO)C1(CN1)C#C,1.5664,78.97,-0.2377,-0.012,0.2257,0.132764,35.348,-417.901826,-417.892069,-417.891125,-417.93735,9
22554,CC(=NO)C1(CC1)C=O,2.7507,76.85,-0.2419,-0.0207,0.2211,0.144482,34.91,-439.047587,-439.0379,-439.036956,-439.082705,9
22555,CC(=NO)C1(CN1)C=O,2.7076,73.03,-0.2506,-0.0295,0.2211,0.133243,34.021,-455.084936,-455.075393,-455.074449,-455.119919,9
22556,CC(=NO)C1(CC1)CO,2.0657,79.29,-0.2394,0.004,0.2434,0.169118,36.84,-440.232408,-440.222597,-440.221652,-440.267019,9
22557,CC(=NO)C1(CO)CN1,1.926,75.13,-0.2409,-0.0032,0.2377,0.157937,35.855,-456.272154,-456.262428,-456.261484,-456.307169,9
22558,CCC1(CC1)C(=NO)C,0.5641,85.46,-0.2354,0.0152,0.2507,0.191401,38.911,-404.306852,-404.296265,-404.295321,-404.342789,9
22559,CCC1(CN1)C(C)=NO,1.314,82.47,-0.2315,0.0114,0.2429,0.180604,37.81,-420.349436,-420.339245,-420.338301,-420.384486,9
22560,CCC1(CO1)C(C)=NO,1.3568,78.38,-0.2509,0.004,0.255,0.167448,37.257,-440.229587,-440.219191,-440.218247,-440.265653,9
22561,CC(=NO)C1(CC1)OC,0.6713,78.95,-0.2365,0.0068,0.2432,0.167356,37.357,-440.222468,-440.21215,-440.211206,-440.258059,9
22562,CC1C(C)C(=NO)C1C,0.844,85.68,-0.2382,0.0109,0.2491,0.19202,38.469,-404.30824,-404.297952,-404.297008,-404.343207,9
22563,CC1C(C)C(=NO)C1O,1.0154,78.21,-0.2501,-0.002,0.248,0.168609,37.044,-440.235,-440.225059,-440.224115,-440.269469,9
22564,CC1C(O)C(=NO)C1O,1.1585,70.96,-0.2597,-0.0154,0.2443,0.145132,35.785,-476.158515,-476.148788,-476.147844,-476.192879,9
22565,CC1C(O)C(C)C1=NO,1.5936,78.97,-0.2408,0.0075,0.2483,0.168327,37.246,-440.234592,-440.224469,-440.223525,-440.269687,9
22566,CC1C(O)C(O)C1=NO,1.7422,71.18,-0.2592,-0.0112,0.248,0.145678,35.015,-476.163256,-476.153933,-476.152989,-476.197091,9
22567,CC1N(C)C(C)C1=NO,0.9852,82.86,-0.2051,0.0063,0.2114,0.179718,37.926,-420.341555,-420.331199,-420.330254,-420.376437,9
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22605,CC1C(=NO)C2NC12C,2.2341,80.71,-0.2259,0.0099,0.2358,0.157594,34.923,-419.125577,-419.116342,-419.115398,-419.159143,9
22606,CC1C(=NO)C2OC12C,1.9263,76.59,-0.2457,0.0003,0.2459,0.144831,34.199,-439.01026,-439.001107,-439.000163,-439.043826,9
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22610,CC12OC1C(O)C2=NO,2.1393,69.37,-0.246,-0.0095,0.2365,0.121685,32.554,-474.933006,-474.924249,-474.923304,-474.966329,9
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22613,CC1C2NC2(C)C1=NO,2.0497,80.27,-0.2265,0.0119,0.2384,0.157638,34.929,-419.125861,-419.116577,-419.115633,-419.159487,9
22614,CC1C2OC2(C)C1=NO,1.7072,76.24,-0.2469,0.0021,0.249,0.144832,34.214,-439.010832,-439.001633,-439.000688,-439.044454,9
22615,CC1N2CC2(C)C1=NO,0.8594,80.29,-0.2269,0.0053,0.2321,0.157426,34.883,-419.127915,-419.118601,-419.117657,-419.161592,9
22616,ON=C1C(O)C2CC12O,1.0343,69.06,-0.2379,0.0006,0.2385,0.122058,33.095,-474.933645,-474.924826,-474.923882,-474.966887,9
22617,CC12CC(C=C1)C2=NO,0.9327,80.5,-0.2313,0.0046,0.236,0.146917,32.265,-401.871159,-401.862946,-401.862001,-401.903562,9
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22619,CC12OC(C=C1)C2=NO,1.4579,72.99,-0.2346,-0.0117,0.2228,0.122501,31.023,-437.787765,-437.779701,-437.778756,-437.820142,9
22620,ON=C1C2CC1(O)C=C2,1.0166,73.11,-0.2378,0.001,0.2388,0.123392,30.978,-437.796193,-437.788316,-437.787372,-437.828324,9
22621,CC12CC(CC1)C2=NO,1.0692,82.85,-0.2374,0.0255,0.2629,0.171534,33.302,-403.101596,-403.093141,-403.092196,-403.134233,9
22622,CC12CC(CO1)C2=NO,1.3546,76.2,-0.2417,0.0098,0.2515,0.147102,31.934,-439.017139,-439.008915,-439.007971,-439.049648,9
22623,CC12CC(OC1)C2=NO,1.7226,76.05,-0.2391,0.0075,0.2466,0.147168,31.907,-439.012722,-439.004468,-439.003523,-439.045277,9
22624,CC12CCC(N1)C2=NO,1.7257,79.34,-0.2434,0.0179,0.2613,0.159901,32.644,-419.138949,-419.130592,-419.129648,-419.171558,9
22625,CC12CCC(O1)C2=NO,1.2963,75.54,-0.246,0.013,0.259,0.146963,32.159,-439.020931,-439.012582,-439.011637,-439.053612,9
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22627,ON=C1C2CC1(O)CO2,1.8706,68.83,-0.2438,-0.0012,0.2426,0.123686,30.626,-474.936212,-474.928289,-474.927345,-474.968497,9
22628,CC12CC1C(C=C2)=NO,1.309,84.55,-0.2177,-0.0319,0.1859,0.147594,32.27,-401.914694,-401.906469,-401.905525,-401.947085,9
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22630,CC12OC1C(C=C2)=NO,1.9438,76.65,-0.2386,-0.05,0.1886,0.123236,30.803,-437.835457,-437.827438,-437.826494,-437.867785,9
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22633,CC12CC1C(CO2)=NO,0.8762,76.8,-0.23,0.0061,0.2361,0.146436,32.702,-439.037579,-439.029047,-439.028103,-439.070524,9
22634,CC12CCC(=NO)C1N2,1.6889,80.46,-0.2303,0.0056,0.236,0.15981,33.046,-419.165568,-419.157056,-419.156112,-419.198432,9
22635,CC12CCC(=NO)C1O2,1.9351,76.52,-0.2428,0.0005,0.2433,0.146798,32.485,-439.049497,-439.041023,-439.040078,-439.082393,9
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22651,C1C(=NO)C=C(N1)C=O,1.4871,83.01,-0.2042,-0.0811,0.1232,0.112369,30.241,-453.925097,-453.91685,-453.915906,-453.958156,9
22652,C1C=C(CC1=NO)C=O,3.1885,77.42,-0.2492,-0.0619,0.1873,0.123079,30.726,-437.87419,-437.865805,-437.864861,-437.90768,9
22653,ON=C1CC(C=O)C=C1,1.8872,78.71,-0.2309,-0.0516,0.1792,0.12337,30.603,-437.867038,-437.858576,-437.857632,-437.901366,9
22654,C1C(=NO)C=CN1C=O,2.2149,79.92,-0.2133,-0.0454,0.1679,0.112815,29.534,-453.941113,-453.932987,-453.932042,-453.974147,9
22655,ON=C1CNC(C1)C=O,1.9704,72.97,-0.232,-0.0338,0.1981,0.135528,31.547,-455.109436,-455.100739,-455.099795,-455.143532,9
22656,ON=C1COC(C1)C=O,2.5952,68.29,-0.2484,-0.0325,0.2159,0.122657,30.607,-474.98568,-474.977203,-474.976258,-475.019488,9
22657,ON=C1CCC(C1)C=O,2.3312,77.1,-0.2479,-0.0264,0.2215,0.146725,32.331,-439.071845,-439.063015,-439.062071,-439.106136,9
22658,C1CN(CC1=NO)C=O,3.7091,74.14,-0.2461,-0.0083,0.2378,0.136253,31.04,-455.138468,-455.129917,-455.128973,-455.172439,9
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22660,CCC1=CC(=NO)CC1,1.864,90.1,-0.2105,-0.0197,0.1908,0.170474,34.707,-403.139855,-403.130325,-403.129381,-403.175338,9
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22662,CNC1=CC(=NO)CC1,3.9917,88.08,-0.1801,0.0086,0.1887,0.159274,34.748,-419.19179,-419.182187,-419.181243,-419.226871,9
22663,C1CC(=NO)C=C1CO,3.0372,82.56,-0.2096,-0.0182,0.1914,0.146705,33.517,-439.059019,-439.049689,-439.048745,-439.09404,9
22664,C1C(=NO)C=C(N1)CO,1.6629,79.41,-0.1883,-0.0189,0.1694,0.136256,32.725,-455.108886,-455.100039,-455.099095,-455.142724,9
22665,CCC1=CCC(=NO)C1,0.9464,85.58,-0.2298,0.0126,0.2425,0.169994,34.775,-403.134022,-403.124676,-403.123732,-403.168642,9
22666,C1C=C(CC1=NO)CO,1.8193,78.15,-0.2297,0.0124,0.2422,0.146256,33.589,-439.053418,-439.04422,-439.043276,-439.087857,9
22667,CCC1CC(C=C1)=NO,1.4236,88.31,-0.2175,-0.0257,0.1918,0.170647,34.473,-403.132743,-403.12348,-403.122536,-403.167513,9
22668,CCN1CC(=NO)C=C1,2.928,87.01,-0.1766,-0.0091,0.1675,0.158866,34.002,-419.177632,-419.168355,-419.167411,-419.212105,9
22669,COC1CC(C=C1)=NO,1.7304,81.76,-0.2253,-0.0324,0.1929,0.14671,32.821,-439.046281,-439.03729,-439.036345,-439.080606,9
22670,OCC1CC(C=C1)=NO,1.8871,80.71,-0.2178,-0.025,0.1928,0.147245,33.164,-439.054471,-439.045461,-439.044517,-439.088836,9
22671,CCC1CC(CO1)=NO,0.9732,78.42,-0.2468,0.0036,0.2504,0.16996,34.583,-440.256273,-440.246924,-440.245979,-440.290808,9
22672,CCC1CCC(C1)=NO,0.995,86.27,-0.2364,0.0145,0.2509,0.193913,36.194,-404.337375,-404.327764,-404.326819,-404.372078,9
22673,COC1CC(CO1)=NO,0.4175,71.89,-0.2467,0.0038,0.2505,0.146459,32.727,-476.181377,-476.172338,-476.171394,-476.215671,9
22674,COC1CCC(C1)=NO,0.8032,79.56,-0.24,0.0093,0.2493,0.169977,34.574,-440.252208,-440.242805,-440.24186,-440.286869,9
22675,OCC1CC(CO1)=NO,1.9374,71.05,-0.254,-0.005,0.249,0.147066,32.82,-476.17901,-476.170134,-476.16919,-476.213111,9
22676,OCC1CCC(C1)=NO,2.1252,79.13,-0.2356,0.0152,0.2508,0.170478,34.904,-440.25826,-440.248881,-440.247936,-440.292767,9
22677,C#CC(=NO)CC1CC1,0.3741,83.16,-0.2387,-0.0322,0.2065,0.145142,34.995,-401.859104,-401.849557,-401.848613,-401.894376,9
22678,ON=C(CC1CO1)C#C,1.3845,76.5,-0.2414,-0.0362,0.2051,0.121098,33.233,-437.78034,-437.771023,-437.770079,-437.815556,9
22679,C#CC(=NO)CN1CC1,1.2955,79.69,-0.23,-0.0448,0.1852,0.133652,33.887,-417.888105,-417.878824,-417.87788,-417.922761,9
22680,[O-]N=C(CC1C[NH2+]1)C=O,6.9167,76.34,-0.2313,-0.0757,0.1555,0.135305,31.413,-455.062817,-455.053993,-455.053049,-455.097108,9
22681,CCC(=NO)CC1CC1,0.6209,86.12,-0.2386,0.0153,0.2539,0.192658,37.676,-404.302138,-404.291851,-404.290906,-404.338313,9
22682,CCC(CC1CO1)=NO,1.8762,78.52,-0.247,0.0047,0.2517,0.168686,35.901,-440.224378,-440.214343,-440.213399,-440.260453,9
22683,CCC(=NO)CN1CC1,1.2823,81.63,-0.2244,-0.0046,0.2198,0.181192,36.547,-420.328376,-420.318362,-420.317418,-420.364035,9
22684,C1CC1CC(=NO)CO,1.5215,78.94,-0.2522,-0.0015,0.2508,0.169662,35.955,-440.222903,-440.213146,-440.212202,-440.258247,9
22685,OCC(CC1C[NH2+]1)=N[O-],8.0521,78.03,-0.1261,0.0202,0.1463,0.157672,34.05,-456.202959,-456.193877,-456.192932,-456.237112,9
22686,OCC(CC1CO1)=NO,1.1731,71.71,-0.2574,-0.0058,0.2516,0.145515,34.216,-476.143845,-476.134297,-476.133352,-476.179331,9
22687,CC(=NO)C#CC1CC1,1.0681,92.95,-0.2157,-0.0204,0.1952,0.145206,35.15,-401.873903,-401.863886,-401.862942,-401.910952,9
22688,CC(=NO)C#CC1CN1,1.2094,89.58,-0.2221,-0.0317,0.1904,0.134089,34.101,-417.912268,-417.90242,-417.901476,-417.949081,9
22689,CC(=NO)C#CC1CO1,1.5063,85.33,-0.2316,-0.0362,0.1954,0.121091,33.36,-437.790131,-437.780359,-437.779415,-437.827141,9
22690,CC(=NO)CCC1CC1,0.7267,86.76,-0.2373,0.0178,0.255,0.192003,37.85,-404.304128,-404.293589,-404.292645,-404.341238,9
22691,CC(CCC1CO1)=NO,1.5082,79.82,-0.2409,0.0144,0.2553,0.16816,36.055,-440.226867,-440.216617,-440.215673,-440.263599,9
22692,CC(=NO)CCN1CC1,0.8449,83.72,-0.2347,0.0147,0.2495,0.180312,36.748,-420.337804,-420.327484,-420.32654,-420.374559,9
22693,CC(=NO)COC1CC1,0.6645,78.57,-0.2442,0.0074,0.2516,0.168012,36.258,-440.218724,-440.208634,-440.20769,-440.254931,9
22694,ON=C1C2CC1(C2)C#C,1.2196,81.13,-0.2405,0.0305,0.271,0.123033,31.472,-400.611756,-400.603607,-400.602662,-400.644378,9
22695,ON=C1C2CC1(C2)C#N,4.1828,75.44,-0.2577,0.0127,0.2704,0.112825,29.349,-416.716598,-416.708824,-416.70788,-416.749031,9
22696,ON=C1C2CC1(N2)C#C,0.4328,77.95,-0.238,0.009,0.247,0.111444,30.819,-416.643465,-416.635388,-416.634444,-416.676077,9
22697,ON=C1C2CC1(N2)C#N,3.9514,72.32,-0.2564,-0.0121,0.2443,0.101138,28.748,-432.74615,-432.738438,-432.737494,-432.778577,9
22698,ON=C1C2CC1(O2)C#C,1.6455,74.13,-0.251,-0.0085,0.2425,0.098057,30.461,-436.514957,-436.506901,-436.505957,-436.547589,9
22699,ON=C1C2CC1(O2)C#N,4.2677,68.51,-0.2703,-0.0304,0.24,0.087656,28.441,-452.615684,-452.607984,-452.60704,-452.648136,9
22700,ON=C1C2CC1(C2)C=O,3.3649,74.7,-0.2445,-0.0374,0.207,0.122877,30.334,-437.784088,-437.775821,-437.774877,-437.817641,9
22701,ON=C1C2CC1(N2)C=O,2.3631,71.5,-0.2463,-0.0481,0.1983,0.111226,29.805,-453.81701,-453.80878,-453.807836,-453.850568,9
22702,ON=C1C2CC1(O2)C=O,2.0381,67.64,-0.26,-0.0535,0.2064,0.097794,29.485,-473.689594,-473.681385,-473.680441,-473.723112,9
22703,CCC12CC(C1)C2=NO,1.2616,83.63,-0.2332,0.0385,0.2716,0.170202,34.207,-403.05758,-403.048582,-403.047638,-403.091316,9
22704,CCC12CC(N1)C2=NO,1.9542,80.46,-0.2389,0.0252,0.2641,0.15844,33.585,-419.087094,-419.078188,-419.077244,-419.120763,9
22705,CCC12CC(O1)C2=NO,1.5302,76.67,-0.2426,0.0129,0.2555,0.145357,33.239,-438.966841,-438.957927,-438.956983,-439.000619,9
22706,COC12CC(C1)C2=NO,1.0332,76.74,-0.2383,0.0323,0.2706,0.146338,32.616,-438.973209,-438.964474,-438.96353,-439.006727,9
22707,OCC12CC(C1)C2=NO,1.625,76.47,-0.2426,0.0288,0.2713,0.147171,32.573,-438.978593,-438.969982,-438.969038,-439.012046,9
22708,OCC12CC(N1)C2=NO,0.9358,73.29,-0.2441,0.0196,0.2638,0.135085,32.251,-455.005573,-454.99689,-454.995946,-455.03929,9
22709,OCC12CC(O1)C2=NO,1.1808,69.39,-0.2516,0.0043,0.2558,0.122165,31.698,-474.884463,-474.875865,-474.874921,-474.918198,9
22710,ON=C1CC2(CC12)C#C,0.5743,83.14,-0.2323,-0.0004,0.2319,0.122387,32.288,-400.644118,-400.635732,-400.634788,-400.677018,9
22711,ON=C1CC2(CC12)C#N,3.5027,76.9,-0.2545,-0.0188,0.2356,0.112317,29.994,-416.750013,-416.742039,-416.741095,-416.782705,9
22712,ON=C1CC2(NC12)C#C,1.6077,79.87,-0.2307,-0.0074,0.2233,0.110811,31.509,-416.678502,-416.670251,-416.669307,-416.711318,9
22713,ON=C1CC2(NC12)C#N,2.6654,73.8,-0.2566,-0.0266,0.23,0.100604,29.293,-432.782209,-432.774354,-432.77341,-432.814824,9
22714,ON=C1CC2(OC12)C#C,1.7835,75.61,-0.2495,-0.0167,0.2329,0.098008,30.686,-436.558483,-436.550358,-436.549414,-436.591239,9
22715,ON=C1CC2(OC12)C#N,3.6804,69.66,-0.2732,-0.0372,0.236,0.087716,28.558,-452.660465,-452.652717,-452.651773,-452.693024,9
22716,ON=C1CC2(NC12)C=O,2.2091,74.16,-0.248,-0.0447,0.2033,0.111,30.115,-453.858444,-453.850314,-453.84937,-453.891475,9
22717,ON=C1CC2(OC12)C=O,1.8935,69.49,-0.2621,-0.0547,0.2074,0.098194,29.449,-473.738595,-473.730527,-473.729583,-473.771643,9
22718,ON=C1CC2(CC12)C=O,2.6108,76.91,-0.2437,-0.0358,0.2079,0.122717,30.86,-437.824978,-437.816708,-437.815764,-437.858108,9
22719,CCC12CC(=NO)C1N2,1.2312,81.47,-0.2356,0.0064,0.2419,0.158435,33.907,-419.12846,-419.119414,-419.11847,-419.162483,9
22720,CCC12CC(=NO)C1O2,1.9887,77.57,-0.2456,0.0011,0.2468,0.145324,33.422,-439.0065,-438.997511,-438.996567,-439.040497,9
22721,CCC12CC1C(C2)=NO,1.5121,84.99,-0.2262,0.0186,0.2448,0.169676,34.84,-403.08608,-403.076896,-403.075952,-403.120133,9
22722,COC12CC1C(C2)=NO,1.7361,78.03,-0.232,0.0141,0.2461,0.145549,33.349,-438.997375,-438.988403,-438.987459,-439.031267,9
22723,OCC12CC(=NO)C1N2,0.7251,73.96,-0.2411,0.0002,0.2414,0.135406,32.342,-455.048936,-455.040254,-455.03931,-455.082687,9
22724,OCC12CC(=NO)C1O2,1.2278,70.17,-0.2516,-0.0051,0.2466,0.122224,31.864,-474.926136,-474.917504,-474.91656,-474.959864,9
22725,OCC12CC1C(C2)=NO,1.447,77.61,-0.2324,0.0121,0.2445,0.146458,33.423,-439.00645,-438.997561,-438.996616,-439.040261,9
22726,CC1C(CC11CC1)=NO,0.7614,83.91,-0.2402,0.0074,0.2475,0.169074,35.217,-403.085966,-403.076666,-403.075722,-403.120269,9
22727,CC1C(CC11CN1)=NO,1.4817,80.3,-0.2427,0.0029,0.2456,0.157866,34.296,-419.127647,-419.118521,-419.117577,-419.16171,9
22728,CC1C(CC11CO1)=NO,1.4117,76.45,-0.2482,-0.0014,0.2468,0.145054,33.59,-439.01091,-439.001875,-439.000931,-439.044874,9
22729,ON=C1CC2(CC2)C1O,1.5225,77.2,-0.249,-0.0046,0.2443,0.145977,33.732,-439.009978,-439.001057,-439.000113,-439.043686,9
22730,ON=C1CC2(CN2)C1O,2.1462,73.71,-0.2473,-0.0107,0.2366,0.134319,32.955,-455.04543,-455.036545,-455.035601,-455.079514,9
22731,ON=C1CC2(CO2)C1O,2.2425,69.81,-0.255,-0.0117,0.2434,0.121852,32.041,-474.932084,-474.923458,-474.922514,-474.965574,9
22732,CC1CC2(CC2)C1=NO,0.7992,84.29,-0.2286,0.0061,0.2347,0.169495,35.116,-403.088851,-403.079549,-403.078604,-403.123052,9
22733,CC1CC2(CN2)C1=NO,2.0802,80.96,-0.2337,-0.0028,0.2309,0.158168,34.168,-419.126771,-419.117642,-419.116698,-419.160914,9
22734,CC1CC2(CO2)C1=NO,1.9047,77.13,-0.2463,-0.0145,0.2319,0.145464,33.378,-439.009616,-439.000621,-438.999677,-439.043612,9
22735,CC1NC2(CC2)C1=NO,1.0612,80.98,-0.2162,0.0024,0.2187,0.15794,34.57,-419.127586,-419.118439,-419.117495,-419.161412,9
22736,CC1OC2(CC2)C1=NO,0.8909,77.44,-0.227,-0.0024,0.2246,0.145108,33.772,-439.009781,-439.00075,-438.999806,-439.04349,9
22737,ON=C1C(O)CC11CC1,1.1206,77.02,-0.2414,-0.0067,0.2346,0.146082,33.715,-439.012124,-439.003213,-439.002269,-439.045772,9
22738,ON=C1C(O)CC11CN1,1.7856,73.68,-0.2404,-0.0202,0.2202,0.134844,32.788,-455.052516,-455.043726,-455.042782,-455.086224,9
22739,ON=C1C(O)CC11CO1,1.2903,69.77,-0.2574,-0.029,0.2283,0.121901,32.054,-474.931758,-474.923089,-474.922145,-474.965425,9
22740,C1CC12CC(=NO)C=C2,1.498,86.98,-0.2102,-0.0253,0.1849,0.147767,31.808,-401.913818,-401.905614,-401.90467,-401.946957,9
22741,ON=C1CC2(CN2)C=C1,1.0899,82.6,-0.2187,-0.0323,0.1863,0.136604,30.849,-417.95381,-417.945808,-417.944864,-417.986581,9
22742,ON=C1CC2(CO2)C=C1,1.5473,78.96,-0.2274,-0.0405,0.1869,0.123807,30.102,-437.837399,-437.829515,-437.828571,-437.870094,9
22743,C1CC2(CC2)CC1=NO,0.8454,82.76,-0.2372,0.0127,0.2499,0.171108,33.417,-403.114716,-403.106171,-403.105227,-403.148004,9
22744,ON=C1CCC2(CO2)C1,1.8526,75.51,-0.2419,0.0051,0.2469,0.146994,31.827,-439.039843,-439.031517,-439.030572,-439.073134,9
22745,C1CC12CC(=NO)CO2,0.8673,75.91,-0.2406,0.0031,0.2437,0.146866,31.988,-439.032447,-439.024135,-439.023191,-439.065501,9
22746,CC1(C)C2CC2C1=NO,1.0552,82.54,-0.2308,0.0146,0.2455,0.169259,35.63,-403.084652,-403.075477,-403.074532,-403.117782,9
22747,CC1(C)C2NC2C1=NO,2.0074,80.07,-0.2309,0.0071,0.238,0.157538,34.935,-419.119384,-419.110254,-419.10931,-419.152659,9
22748,CC1(C)C2OC2C1=NO,1.7656,75.89,-0.249,-0.0042,0.2448,0.144762,34.182,-439.001539,-438.992492,-438.991547,-439.034812,9
22749,CC1(C)N2CC2C1=NO,0.8134,80.24,-0.2321,0.0032,0.2354,0.157304,34.865,-419.123438,-419.114286,-419.113342,-419.156769,9
22750,CC1(O)C2CC2C1=NO,0.7626,75.32,-0.236,0.0058,0.2418,0.145828,34.179,-439.011703,-439.002948,-439.002004,-439.044448,9
22751,CC1(O)C2NC2C1=NO,0.9348,71.86,-0.2361,-0.0011,0.235,0.134157,33.504,-455.046487,-455.037819,-455.036875,-455.079213,9
22752,CC1(O)C2OC2C1=NO,1.362,68.8,-0.2541,-0.0117,0.2424,0.120876,33.138,-474.926346,-474.917444,-474.9165,-474.959612,9
22753,CC1C(CC1=NO)C#C,0.3193,83.67,-0.2464,0.0041,0.2505,0.144716,35.351,-401.867289,-401.857726,-401.856782,-401.901844,9
22754,CC1C(CC1=NO)C#N,3.6439,78.14,-0.2605,-0.0117,0.2487,0.134566,33.157,-417.974775,-417.965608,-417.964664,-418.009146,9
22755,ON=C1CC(C#C)C1O,1.5065,75.01,-0.2518,-0.0079,0.244,0.121554,33.696,-437.78967,-437.78057,-437.779626,-437.823736,9
22756,ON=C1CC(C#N)C1O,3.4818,69.92,-0.2673,-0.0251,0.2422,0.111321,31.591,-453.896183,-453.887444,-453.8865,-453.930101,9
22757,CC1C(CC1=NO)C=O,2.1479,78.37,-0.2504,-0.03,0.2204,0.144641,34.145,-439.044651,-439.035074,-439.03413,-439.079946,9
22758,CC1N(CC1=NO)C=O,3.625,75.66,-0.2496,-0.017,0.2327,0.134035,32.873,-455.109512,-455.100232,-455.099287,-455.144156,9
22759,ON=C1CC(C=O)C1O,3.2402,70.01,-0.249,-0.03,0.2189,0.121313,32.797,-474.964781,-474.955535,-474.954591,-474.999543,9
22760,CC1CC(C#C)C1=NO,0.8857,81.99,-0.2463,0.0,0.2464,0.14484,35.239,-401.863108,-401.853545,-401.852601,-401.897896,9
22761,CC1CC(C#N)C1=NO,4.0671,76.83,-0.2637,-0.0181,0.2456,0.134642,33.068,-417.971095,-417.96192,-417.960976,-418.005662,9
22762,CC1NC(C#C)C1=NO,1.2697,78.74,-0.2392,-0.004,0.2353,0.133362,34.562,-417.900089,-417.890686,-417.889742,-417.934478,9
22763,CC1NC(C#N)C1=NO,4.5968,73.56,-0.2582,-0.0222,0.236,0.123099,32.469,-434.006831,-433.997806,-433.996862,-434.040981,9
22764,CC1OC(C#C)C1=NO,1.3606,74.77,-0.2557,-0.0102,0.2454,0.120798,33.558,-437.781682,-437.772419,-437.771475,-437.816036,9
22765,CC1OC(C#N)C1=NO,3.9894,69.69,-0.2755,-0.03,0.2455,0.110436,31.518,-453.886208,-453.877301,-453.876357,-453.920367,9
22766,ON=C1C(O)CC1C#C,0.8966,74.67,-0.2545,-0.0122,0.2423,0.121514,33.807,-437.786699,-437.777583,-437.776638,-437.820683,9
22767,ON=C1C(O)CC1C#N,4.0419,69.55,-0.2747,-0.0304,0.2442,0.111274,31.673,-453.893169,-453.884415,-453.883471,-453.927023,9
22768,CC1CC(C=O)C1=NO,2.2231,76.64,-0.245,-0.0271,0.218,0.145005,33.889,-439.045279,-439.035791,-439.034847,-439.080681,9
22769,CC1NC(C=O)C1=NO,2.9809,73.8,-0.2385,-0.033,0.2055,0.133408,33.428,-455.081614,-455.072215,-455.07127,-455.116461,9
22770,CC1OC(C=O)C1=NO,2.9397,69.77,-0.2477,-0.0389,0.2088,0.120777,32.333,-474.961619,-474.952417,-474.951472,-474.996231,9
22771,ON=C1C(O)CC1C=O,3.1285,69.63,-0.2502,-0.0327,0.2175,0.121476,32.548,-474.966723,-474.957611,-474.956667,-475.001285,9
22772,CC1C(CO)CC1=NO,1.5485,79.44,-0.239,0.0107,0.2496,0.168786,36.538,-440.22793,-440.217929,-440.216985,-440.263084,9
22773,CCC1CC(=NO)C1C,0.9438,86.61,-0.2385,0.0111,0.2496,0.192165,37.841,-404.307592,-404.297343,-404.296399,-404.343035,9
22774,CCC1CC(=NO)C1O,1.3831,79.32,-0.2465,-0.0016,0.2449,0.168805,36.485,-440.232481,-440.222511,-440.221567,-440.267625,9
22775,CCN1CC(=NO)C1C,0.8077,84.97,-0.2191,0.0072,0.2263,0.180065,37.021,-420.345772,-420.335612,-420.334668,-420.381003,9
22776,COC1CC(=NO)C1C,1.3156,80.55,-0.2413,0.0059,0.2472,0.168145,36.224,-440.223921,-440.213854,-440.21291,-440.259389,9
22777,COC1CC(=NO)C1O,1.5519,73.31,-0.2455,-0.0075,0.2379,0.145082,34.608,-476.14746,-476.137898,-476.136954,-476.182516,9
22778,OCC1CC(=NO)C1O,1.3467,72.12,-0.2488,-0.0034,0.2454,0.145227,35.292,-476.15284,-476.142985,-476.142041,-476.188026,9
22779,CC1CC(CO)C1=NO,2.1423,78.96,-0.2477,-0.0037,0.2441,0.169543,35.93,-440.233894,-440.224173,-440.223229,-440.268783,9
22780,CC1NC(CO)C1=NO,2.2657,75.92,-0.2391,-0.0041,0.2349,0.158158,35.266,-456.273137,-456.263473,-456.262529,-456.308098,9
22781,CC1OC(CO)C1=NO,2.3021,72.22,-0.2489,-0.009,0.2399,0.145347,34.531,-476.154809,-476.145244,-476.1443,-476.189562,9
22782,CCC1CC(C)C1=NO,0.66,86.27,-0.241,0.0072,0.2481,0.192352,37.767,-404.309544,-404.299307,-404.298363,-404.345119,9
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22822,ON=C1C=CCCC1O,1.7292,79.95,-0.2339,-0.0369,0.197,0.148343,32.453,-439.065791,-439.057413,-439.056469,-439.098547,9
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22869,ON=C1COC(=N)C1O,2.4072,66.53,-0.2653,-0.0237,0.2416,0.111896,30.683,-491.044266,-491.035874,-491.03493,-491.077835,9
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22880,CC1C=CC(=NO)C1C,1.2543,86.72,-0.2176,-0.025,0.1927,0.170493,35.013,-403.131988,-403.122774,-403.12183,-403.166174,9
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22884,CC1C=CC(C)C1=NO,0.4703,83.39,-0.2353,0.0091,0.2444,0.17004,35.246,-403.129368,-403.120068,-403.119123,-403.163163,9
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22889,CC1CN=C(N)C1=NO,1.9225,78.77,-0.2199,-0.0325,0.1874,0.148155,34.023,-435.252609,-435.243582,-435.242637,-435.286713,9
22890,CC1NC=C(C)C1=NO,1.9588,84.26,-0.1816,-0.0085,0.1731,0.159006,34.899,-419.187825,-419.17856,-419.177616,-419.22146,9
22891,NC1=NCC(O)C1=NO,3.1357,71.69,-0.2261,-0.0437,0.1823,0.124664,32.69,-471.174579,-471.165839,-471.164895,-471.208476,9
22892,CC1CCC(=O)C1=NO,2.6832,77.21,-0.2306,-0.0649,0.1656,0.146854,32.875,-439.076391,-439.067615,-439.066671,-439.109965,9
22893,CC1CCC(=NO)C1=O,2.5123,77.6,-0.2304,-0.0654,0.165,0.146917,32.836,-439.076895,-439.068091,-439.067147,-439.11055,9
22894,CC1CNC(=O)C1=NO,3.7233,73.97,-0.234,-0.0385,0.1955,0.136349,32.163,-455.144805,-455.136109,-455.135165,-455.178349,9
22895,CC1COC(=N)C1=NO,2.8352,74.82,-0.2509,-0.044,0.2069,0.136074,31.677,-455.118019,-455.109484,-455.10854,-455.151458,9
22896,CC1COC(=O)C1=NO,4.1723,69.69,-0.2563,-0.0588,0.1975,0.123942,30.754,-475.018995,-475.010576,-475.009632,-475.052445,9
22897,CC1NCC(=O)C1=NO,2.1217,73.46,-0.2192,-0.0705,0.1487,0.135689,32.224,-455.111278,-455.102584,-455.10164,-455.144861,9
22898,CC1NCC(=NO)C1=O,1.918,73.72,-0.2184,-0.0703,0.1482,0.135798,32.174,-455.11103,-455.102309,-455.101364,-455.144735,9
22899,CC1OCC(=O)C1=NO,1.9873,70.17,-0.2389,-0.0789,0.16,0.122599,31.397,-474.991084,-474.982442,-474.981498,-475.024775,9
22900,CC1OCC(=NO)C1=O,1.6394,70.39,-0.2377,-0.0786,0.1591,0.122707,31.36,-474.990766,-474.982091,-474.981147,-475.024567,9
22901,CN1CCC(=NO)C1=O,3.6078,76.2,-0.2346,-0.0376,0.1969,0.136118,31.759,-455.142615,-455.133777,-455.132833,-455.176482,9
22902,ON=C1C(O)CCC1=O,1.3494,70.01,-0.2413,-0.076,0.1654,0.123343,31.588,-474.999822,-474.991301,-474.990356,-475.033171,9
22903,ON=C1CCC(O)C1=O,2.5502,70.53,-0.2455,-0.0789,0.1666,0.123632,31.236,-475.000834,-474.992502,-474.991557,-475.033903,9
22904,ON=C1C(O)CNC1=N,1.6101,71.81,-0.2362,-0.0406,0.1956,0.124879,31.838,-471.163099,-471.154579,-471.153634,-471.196334,9
22905,ON=C1C(O)CNC1=O,2.9203,66.97,-0.2394,-0.0494,0.19,0.112932,30.745,-491.067254,-491.058853,-491.057909,-491.100741,9
22906,ON=C1C(O)COC1=N,2.4662,67.87,-0.2577,-0.0541,0.2035,0.112621,30.284,-491.041005,-491.032793,-491.031849,-491.074156,9
22907,ON=C1C(O)COC1=O,4.1801,62.7,-0.2614,-0.069,0.1923,0.100482,29.356,-510.941254,-510.933167,-510.932222,-510.974383,9
22908,CC1C(O)CCC1=NO,1.7108,78.23,-0.2393,0.0095,0.2488,0.170144,35.67,-440.261402,-440.25196,-440.251016,-440.295487,9
22909,CC1CCC(=NO)C1C,0.8338,85.44,-0.2367,0.0129,0.2496,0.193748,36.813,-404.336793,-404.327176,-404.326232,-404.370949,9
22910,CC1CCC(=NO)C1O,0.83,78.88,-0.2478,0.001,0.2487,0.17035,35.449,-440.26358,-440.254218,-440.253274,-440.29756,9
22911,CC1OCC(=NO)C1C,0.9588,78.79,-0.2458,0.0045,0.2503,0.169662,35.253,-440.257724,-440.248327,-440.247383,-440.291694,9
22912,CC1OCC(=NO)C1O,1.5953,70.79,-0.2566,-0.0084,0.2482,0.146099,34.006,-476.180704,-476.171498,-476.170554,-476.214567,9
22913,ON=C1CCC(O)C1O,2.1691,71.29,-0.2529,-0.0088,0.244,0.147086,34.016,-476.189784,-476.180802,-476.179858,-476.223436,9
22914,CC1CCC(C)C1=NO,0.6404,84.7,-0.2381,0.0106,0.2487,0.19396,36.722,-404.337603,-404.328002,-404.327057,-404.371677,9
22915,CC1CCC(O)C1=NO,1.1855,77.47,-0.2488,-0.0033,0.2455,0.17076,35.104,-440.262127,-440.252986,-440.252042,-440.295858,9
22916,CC1COC(C)C1=NO,1.0893,77.67,-0.2475,0.0019,0.2494,0.169848,35.269,-440.25768,-440.24824,-440.247296,-440.291717,9
22917,CC1OCC(O)C1=NO,1.5961,70.44,-0.2553,-0.0119,0.2434,0.146577,33.675,-476.1807,-476.171716,-476.170772,-476.214433,9
22918,ON=C1C(O)CCC1O,1.9368,70.45,-0.2562,-0.0145,0.2417,0.147157,33.85,-476.186564,-476.177626,-476.176681,-476.220089,9
22919,CC12CCC1CC2=NO,0.8646,83.04,-0.2374,0.0097,0.247,0.169862,34.211,-403.089101,-403.080129,-403.079185,-403.122984,9
22920,CC12CCN1CC2=NO,1.0519,79.45,-0.2211,0.0004,0.2215,0.158335,33.218,-419.123415,-419.114661,-419.113717,-419.156912,9
22921,CC12COC1CC2=NO,1.417,75.88,-0.244,-0.0004,0.2436,0.146073,32.485,-439.010133,-439.001481,-439.000537,-439.043474,9
22922,CC12OCC1CC2=NO,1.9138,76.4,-0.2422,-0.0047,0.2374,0.146036,32.499,-439.011459,-439.00283,-439.001886,-439.044745,9
22923,ON=C1CC2CCC12O,1.1256,76.42,-0.2375,0.0001,0.2376,0.146591,32.82,-439.015684,-439.007119,-439.006175,-439.048964,9
22924,ON=C1CC2OCC12O,2.0567,69.17,-0.2452,-0.0122,0.233,0.122669,31.138,-474.935461,-474.927186,-474.926242,-474.968424,9
22925,CC12C(O)C1CC2=NO,1.5181,76.73,-0.2259,0.0173,0.2432,0.14558,34.424,-439.012688,-439.003502,-439.002557,-439.046319,9
22926,CC1C2CC(=NO)C12C,1.1295,84.17,-0.2256,0.0179,0.2435,0.169015,35.737,-403.088205,-403.078708,-403.077764,-403.122147,9
22927,CC1C2CC(=NO)C12O,1.3561,76.8,-0.2292,0.0117,0.2409,0.145287,34.609,-439.008322,-438.999079,-438.998135,-439.042043,9
22928,CC1N2CC(=NO)C12C,1.1556,80.73,-0.2243,0.0046,0.2289,0.15732,34.902,-419.126356,-419.117001,-419.116057,-419.160202,9
22929,CN1C2CC(=NO)C12C,0.5335,80.89,-0.2309,0.0081,0.239,0.157096,34.854,-419.121479,-419.11215,-419.111205,-419.155267,9
22930,ON=C1CC2C(O)C12O,1.0636,70.15,-0.2215,0.0085,0.23,0.122282,32.99,-474.935798,-474.927084,-474.92614,-474.968947,9
22931,CC12CC1C=CC2=NO,1.0376,83.27,-0.2178,-0.0319,0.1859,0.147625,32.241,-401.915033,-401.906781,-401.905837,-401.947457,9
22932,CC12CN1C=CC2=NO,0.8381,80.14,-0.2119,-0.0335,0.1784,0.135775,31.409,-417.955522,-417.947381,-417.946437,-417.987891,9
22933,CC12NC1C=CC2=NO,1.7988,79.5,-0.2268,-0.0381,0.1887,0.136158,31.445,-417.952065,-417.943961,-417.943017,-417.984376,9
22934,CC12OC1C=CC2=NO,1.7955,75.3,-0.2392,-0.0507,0.1885,0.123324,30.778,-437.835784,-437.827751,-437.826807,-437.868111,9
22935,ON=C1C=CC2CC12O,1.0173,76.26,-0.2272,-0.0409,0.1863,0.123755,31.164,-437.836311,-437.828257,-437.827313,-437.868645,9
22936,CC12CC1CCC2=NO,0.9197,82.77,-0.2269,0.0182,0.2451,0.17119,33.937,-403.121722,-403.113055,-403.112111,-403.154603,9
22937,CC12CC1OCC2=NO,1.026,75.62,-0.2305,0.0056,0.2362,0.14664,32.616,-439.033973,-439.025405,-439.024461,-439.06694,9
22938,CC12NC1CCC2=NO,1.7222,79.32,-0.2287,0.0128,0.2415,0.159802,33.127,-419.163993,-419.155467,-419.154523,-419.196786,9
22939,CC12OC1CCC2=NO,1.7805,75.52,-0.2439,0.0014,0.2454,0.146924,32.436,-439.050032,-439.041556,-439.040612,-439.082888,9
22940,ON=C1CCC2CC12O,1.4196,76.02,-0.2233,0.0061,0.2294,0.147259,32.884,-439.044538,-439.036017,-439.035073,-439.077445,9
22941,ON=C1COC2CC12O,1.6541,68.61,-0.2344,-0.004,0.2304,0.122554,31.639,-474.954285,-474.945799,-474.944854,-474.987488,9
22942,ON=C1CCC1CC#C,1.1993,81.7,-0.2424,0.0042,0.2466,0.14514,34.56,-401.861256,-401.851824,-401.85088,-401.896252,9
22943,ON=C1CCC1CC#N,4.4635,76.76,-0.2551,-0.0082,0.247,0.135055,32.36,-417.969669,-417.960655,-417.959711,-418.004383,9
22944,ON=C1CNC1CC#C,1.2935,79.37,-0.2337,-0.0038,0.2299,0.133988,33.753,-417.900682,-417.891429,-417.890485,-417.935254,9
22945,ON=C1CNC1CC#N,4.1827,74.16,-0.2487,-0.0175,0.2312,0.123796,31.609,-434.009159,-434.000293,-433.999349,-434.043566,9
22946,ON=C1COC1CC#C,1.6081,75.81,-0.2501,-0.0107,0.2393,0.121268,32.822,-437.779516,-437.770371,-437.769427,-437.814101,9
22947,ON=C1COC1CC#N,5.0726,70.57,-0.2681,-0.025,0.2431,0.111065,30.691,-453.886676,-453.877917,-453.876973,-453.921093,9
22948,ON=C1CCC1OC=N,3.2731,75.47,-0.2567,-0.0166,0.2401,0.134265,32.421,-455.080814,-455.071597,-455.070653,-455.116198,9
22949,ON=C1CCC1CC=O,3.0587,77.04,-0.2437,-0.0184,0.2253,0.145323,33.309,-439.040506,-439.031116,-439.030171,-439.075921,9
22950,ON=C1CNC1CC=O,3.0542,74.21,-0.2378,-0.0239,0.2139,0.133906,32.56,-455.077444,-455.068142,-455.067198,-455.112947,9
22951,ON=C1COC1CC=O,3.2551,70.57,-0.2499,-0.0288,0.2211,0.1212,31.666,-474.957097,-474.947908,-474.946964,-474.992523,9
22952,ON=C1CCC1NC=O,3.3914,75.38,-0.2467,-0.0057,0.2411,0.135063,32.458,-455.114346,-455.105254,-455.10431,-455.149457,9
22953,ON=C1CCC1OC=O,4.0523,71.25,-0.263,-0.0219,0.2411,0.122014,31.379,-474.983798,-474.974781,-474.973837,-475.019415,9
22954,CC#CC1CCC1=NO,0.767,85.84,-0.239,0.006,0.2449,0.145139,34.702,-401.872221,-401.862231,-401.861286,-401.910158,9
22955,CC#CC1NCC1=NO,0.8034,82.49,-0.2346,0.001,0.2356,0.133867,33.909,-417.9062,-417.896432,-417.895488,-417.942572,9
22956,CC#CC1OCC1=NO,1.4745,78.77,-0.252,-0.0055,0.2465,0.121201,32.957,-437.786196,-437.77653,-437.775585,-437.822924,9
22957,CCCC1CCC1=NO,0.6915,86.95,-0.2408,0.0085,0.2493,0.192547,37.148,-404.307233,-404.297022,-404.296078,-404.343256,9
22958,CCCC1NCC1=NO,1.0886,84.18,-0.2288,0.0043,0.2332,0.181375,36.33,-420.344976,-420.334943,-420.333999,-420.380633,9
22959,CCCC1OCC1=NO,0.9611,80.5,-0.2461,-0.0012,0.2449,0.1687,35.415,-440.225735,-440.215821,-440.214877,-440.261345,9
22960,CCOC1CCC1=NO,0.6173,80.7,-0.2435,-0.0002,0.2433,0.168506,35.563,-440.225466,-440.215518,-440.214574,-440.261349,9
22961,COCC1CCC1=NO,0.8311,80.44,-0.2389,0.0045,0.2434,0.168746,35.355,-440.217701,-440.20762,-440.206675,-440.254737,9
22962,COCC1NCC1=NO,1.3574,76.93,-0.2268,-0.0015,0.2253,0.157662,34.611,-456.254939,-456.2451,-456.244156,-456.290717,9
22963,COCC1OCC1=NO,1.9564,73.78,-0.249,-0.0061,0.2429,0.144755,33.653,-476.135489,-476.125802,-476.124858,-476.171042,9
22964,OCCC1CCC1=NO,1.6533,79.44,-0.2454,0.004,0.2494,0.169272,35.87,-440.227683,-440.217731,-440.216787,-440.263414,9
22965,OCCC1NCC1=NO,1.724,76.58,-0.2327,0.0,0.2327,0.158046,35.042,-456.264975,-456.255187,-456.254243,-456.300451,9
22966,OCCC1OCC1=NO,1.8419,72.95,-0.2491,-0.0054,0.2436,0.145329,34.158,-476.145435,-476.135744,-476.1348,-476.180918,9
22967,C#CC(=NO)C1CCC1,0.6638,83.89,-0.2366,-0.0306,0.2061,0.146195,33.912,-401.861458,-401.852338,-401.851394,-401.896046,9
22968,ON=C(C#C)C1CCO1,1.7106,76.3,-0.2452,-0.0414,0.2038,0.122158,32.166,-437.782844,-437.773867,-437.772923,-437.81743,9
22969,C#CC(=NO)C1COC1,1.4147,76.24,-0.2455,-0.04,0.2055,0.122315,32.078,-437.777744,-437.768754,-437.76781,-437.812883,9
22970,[O-]N=C(C#N)C1CC[NH2+]1,6.6366,80.76,-0.2335,-0.1059,0.1276,0.122088,33.363,-434.005677,-433.995946,-433.995001,-434.041491,9
22971,[O-]N=C(C#N)C1C[NH2+]C1,7.2607,76.64,-0.2352,-0.0716,0.1637,0.125855,29.411,-433.989832,-433.981707,-433.980763,-434.023133,9
22972,[O-]N=C(C=O)C1CC[NH2+]1,4.8557,81.08,-0.2146,-0.104,0.1105,0.132555,34.34,-455.072,-455.062008,-455.061064,-455.107983,9
22973,[O-]N=C(C=O)C1C[NH2+]C1,14.0608,81.62,-0.1474,-0.0254,0.122,0.134829,30.723,-455.009993,-455.001552,-455.000608,-455.043768,9
22974,CCC(=NO)C1CCC1,0.6583,85.58,-0.2356,0.0141,0.2497,0.193442,36.658,-404.303289,-404.293447,-404.292503,-404.338439,9
22975,CCC(=NO)C1CCO1,1.3904,77.85,-0.2402,0.012,0.2522,0.169098,35.14,-440.227432,-440.217606,-440.216662,-440.26311,9
22976,CCC(=NO)C1COC1,1.9695,77.86,-0.243,0.0039,0.2469,0.169648,34.846,-440.221714,-440.211948,-440.211004,-440.257428,9
22977,C1CC(C1)C(=NO)CO,1.4889,78.6,-0.2512,-0.0002,0.251,0.170352,34.981,-440.226181,-440.216754,-440.21581,-440.260945,9
22978,OCC(=N[O-])C1CC[NH2+]1,2.4536,81.15,-0.2209,-0.102,0.1188,0.157167,36.334,-456.260294,-456.250008,-456.249064,-456.296251,9
22979,OCC(=N[O-])C1C[NH2+]C1,9.4578,77.75,-0.1253,0.0131,0.1384,0.159791,32.641,-456.202281,-456.193909,-456.192965,-456.235039,9
22980,CC(=O)C1CCC1=NO,2.2225,76.96,-0.2388,-0.0204,0.2184,0.14488,34.067,-439.055381,-439.04585,-439.044906,-439.090758,9
22981,CC(=NO)C1CCC1=O,2.1874,76.72,-0.2309,-0.0257,0.2052,0.144891,34.144,-439.058328,-439.048823,-439.047879,-439.093564,9
22982,CC(=NO)C1CNC1=O,3.0327,73.1,-0.2364,0.0046,0.241,0.134563,33.255,-455.128096,-455.118753,-455.117809,-455.162984,9
22983,CC(=NO)C1COC1=N,1.9312,73.24,-0.2493,0.0007,0.25,0.134576,32.709,-455.103162,-455.094026,-455.093082,-455.137899,9
22984,CC(=NO)C1COC1=O,3.5178,68.38,-0.2524,-0.0101,0.2422,0.122598,31.648,-475.007663,-474.998685,-474.997741,-475.042348,9
22985,CC(=O)C1NCC1=NO,2.9681,73.15,-0.2312,-0.021,0.2103,0.133619,33.344,-455.08792,-455.078511,-455.077567,-455.123223,9
22986,CC(=NO)C1NCC1=O,2.5014,72.73,-0.2431,-0.0239,0.2192,0.133344,33.427,-455.089862,-455.080368,-455.079424,-455.125642,9
22987,CC(=O)C1OCC1=NO,3.3876,69.89,-0.2409,-0.0296,0.2113,0.120807,32.419,-474.966215,-474.956935,-474.955991,-475.001146,9
22988,NC(=O)C1CCC1=NO,2.9255,72.96,-0.2398,-0.0097,0.2301,0.135144,33.22,-455.128494,-455.119434,-455.11849,-455.163085,9
22989,NC(=O)C1NCC1=NO,3.7407,69.65,-0.2286,-0.0137,0.2149,0.123709,32.646,-471.160433,-471.15147,-471.150526,-471.194707,9
22990,NC(=O)C1OCC1=NO,4.6588,66.04,-0.242,-0.0213,0.2207,0.11094,31.719,-491.037396,-491.028536,-491.027592,-491.071771,9
22991,CC(C)C1CCC1=NO,0.7182,86.72,-0.2409,0.0083,0.2492,0.192186,37.747,-404.308206,-404.298064,-404.29712,-404.343418,9
22992,CC(C)C1NCC1=NO,1.0319,83.46,-0.2295,0.003,0.2325,0.180979,36.971,-420.346838,-420.336854,-420.33591,-420.381748,9
22993,CC(C)C1OCC1=NO,1.1045,79.69,-0.2463,-0.0024,0.2439,0.168349,36.06,-440.227677,-440.217797,-440.216852,-440.262545,9
22994,CC(O)C1CCC1=NO,1.2473,78.9,-0.2494,0.0002,0.2496,0.169107,36.165,-440.235874,-440.226175,-440.225231,-440.270592,9
22995,CC(O)C1NCC1=NO,2.4265,75.48,-0.231,-0.0054,0.2256,0.157515,35.586,-456.270395,-456.260718,-456.259774,-456.305187,9
22996,CC(O)C1OCC1=NO,2.044,71.81,-0.2491,-0.0093,0.2398,0.145134,34.519,-476.151925,-476.142438,-476.141494,-476.186564,9
22997,CC(=NO)C1CCC1O,2.1817,78.21,-0.2413,0.0018,0.2431,0.169521,35.614,-440.238262,-440.228665,-440.227721,-440.27326,9
22998,CC(=NO)C1NCC1O,1.6707,76.24,-0.2372,0.0054,0.2426,0.15826,35.12,-456.273645,-456.264165,-456.263221,-456.308194,9
22999,CC(=NO)C1OCC1O,1.5426,71.52,-0.253,-0.007,0.2461,0.145138,34.145,-476.15645,-476.146874,-476.14593,-476.191973,9
23000,CC1CCC1C(C)=NO,0.5854,85.36,-0.236,0.0164,0.2524,0.192364,37.533,-404.30849,-404.298292,-404.297347,-404.34404,9
23001,CC1COC1C(C)=NO,1.6942,78.76,-0.2407,0.0002,0.2409,0.168763,35.713,-440.229562,-440.219645,-440.218701,-440.265141,9
23002,CC1OCC1C(C)=NO,1.9008,77.99,-0.2412,0.0058,0.247,0.168631,35.738,-440.231192,-440.22123,-440.220286,-440.266977,9
23003,CC1CC1C(=NO)C#C,0.4394,84.12,-0.2327,-0.0337,0.199,0.144813,35.655,-401.862423,-401.852773,-401.851829,-401.897245,9
23004,CC1NC1C(=NO)C#C,1.1399,80.83,-0.2319,-0.0347,0.1972,0.133488,34.791,-417.902385,-417.892902,-417.891958,-417.936883,9
23005,CN1CC1C(=NO)C#C,1.1231,81.01,-0.2285,-0.0445,0.184,0.133099,34.576,-417.891476,-417.882017,-417.881072,-417.926209,9
23006,ON=C(C#C)C1CC1O,1.6237,78.24,-0.2346,-0.0467,0.1879,0.121409,33.968,-437.787035,-437.777973,-437.777029,-437.820989,9
23007,CC1CC1C(CO)=NO,1.1346,79.42,-0.2394,-0.0052,0.2342,0.169587,36.564,-440.224455,-440.214663,-440.213718,-440.259181,9
23008,CCC(=NO)C1CC1C,0.5857,85.9,-0.2317,0.0159,0.2476,0.192453,38.324,-404.302591,-404.292307,-404.291363,-404.337841,9
23009,CCC(=NO)C1CC1O,0.9268,78.2,-0.2346,0.0103,0.2449,0.167983,37.423,-440.223273,-440.212931,-440.211986,-440.259438,9
23010,CCC(=NO)C1CN1C,1.0835,82.97,-0.2241,-0.0029,0.2212,0.18055,37.266,-420.335761,-420.325523,-420.324579,-420.371601,9
23011,CCC(=NO)C1NC1C,1.3356,81.85,-0.2421,0.0079,0.25,0.180883,37.463,-420.345685,-420.335391,-420.334447,-420.381585,9
23012,CCC(=NO)C1OC1C,1.2774,78.46,-0.244,0.0047,0.2487,0.167635,36.925,-440.231194,-440.220911,-440.219967,-440.267074,9
23013,CC(=NO)C1CC1C#C,0.7746,81.57,-0.2321,0.0074,0.2395,0.144394,35.876,-401.8653,-401.85545,-401.854505,-401.900787,9
23014,CC(=NO)C1CC1C#N,4.4735,76.54,-0.2515,-0.0011,0.2504,0.134066,33.677,-417.969081,-417.959532,-417.958587,-418.005067,9
23015,CC(=NO)C1NC1C#C,1.2308,79.62,-0.2334,0.0024,0.2358,0.133319,34.859,-417.904077,-417.894579,-417.893635,-417.938704,9
23016,CC(=NO)C1NC1C#N,4.2095,74.41,-0.2506,-0.0131,0.2375,0.12294,32.789,-434.010075,-434.00091,-433.999966,-434.044628,9
23017,CC(=NO)C1CC1C=O,3.6083,77.55,-0.2393,-0.008,0.2313,0.144687,34.526,-439.044129,-439.034381,-439.033437,-439.080114,9
23018,CC(=NO)C1CN1C=O,3.5891,73.45,-0.251,-0.0185,0.2325,0.133318,33.368,-455.093538,-455.083949,-455.083005,-455.12932,9
23019,CC(=NO)C1NC1C=O,3.4999,73.74,-0.2434,-0.0168,0.2266,0.133262,33.725,-455.08236,-455.072768,-455.071824,-455.1181,9
23020,CC(=NO)C1CC1CO,1.7721,79.3,-0.2371,0.0104,0.2475,0.168307,37.225,-440.224813,-440.214351,-440.213407,-440.261488,9
23021,CC(=NO)C1NC1CO,2.1497,75.22,-0.2451,0.0028,0.248,0.157197,36.129,-456.268907,-456.25863,-456.257686,-456.306314,9
23022,CC(=NO)C1OC1CO,1.4273,73.02,-0.2471,-0.0081,0.239,0.144845,35.232,-476.151442,-476.141628,-476.140684,-476.186901,9
23023,CCC1CC1C(C)=NO,0.5033,86.49,-0.2338,0.0149,0.2486,0.191552,38.558,-404.3042,-404.293471,-404.292527,-404.341283,9
23024,CCC1NC1C(C)=NO,1.1691,84.3,-0.2301,0.0098,0.2399,0.180899,37.453,-420.349023,-420.338793,-420.337848,-420.384637,9
23025,CCC1OC1C(C)=NO,1.4524,80.49,-0.24,-0.0016,0.2384,0.168055,36.705,-440.231574,-440.221421,-440.220477,-440.267262,9
23026,CCN1CC1C(C)=NO,0.9671,83.47,-0.2249,-0.0019,0.223,0.179956,37.466,-420.339967,-420.329522,-420.328577,-420.376379,9
23027,COC1CC1C(C)=NO,0.8681,80.6,-0.2197,0.0147,0.2344,0.168208,36.725,-440.219683,-440.209549,-440.208604,-440.255212,9
23028,CC(=NO)C1=CCCC1,0.4489,89.12,-0.2161,-0.0215,0.1946,0.170577,34.448,-403.137766,-403.128359,-403.127415,-403.172986,9
23029,CC(=NO)C1=CCOC1,1.9125,82.07,-0.2234,-0.0324,0.191,0.146329,32.869,-439.054116,-439.044838,-439.043894,-439.089369,9
23030,CC(=NO)C1=NCCN1,2.1995,80.38,-0.2152,-0.0317,0.1835,0.148247,32.714,-435.248597,-435.239639,-435.238695,-435.282605,9
23031,CC(=NO)C1=NCCO1,0.9948,76.97,-0.2379,-0.0357,0.2022,0.135493,31.595,-455.124535,-455.115535,-455.11459,-455.159315,9
23032,CC(=NO)C1CC=CC1,0.4855,83.24,-0.2349,0.0179,0.2528,0.17021,34.412,-403.125842,-403.116516,-403.115571,-403.160769,9
23033,CC(=NO)C1CN=CO1,1.3971,72.42,-0.2502,-0.0059,0.2443,0.135443,31.515,-455.118511,-455.109614,-455.10867,-455.153406,9
23034,CC(=NO)C1CCC=C1,0.4995,84.02,-0.2392,0.0134,0.2526,0.170263,34.417,-403.125272,-403.115963,-403.115019,-403.160058,9
23035,CC(=NO)C1COC=N1,1.0838,71.94,-0.25,0.0026,0.2525,0.13554,31.484,-455.117345,-455.10837,-455.107425,-455.152903,9
23036,CC(=NO)C1OCC=C1,1.7044,77.85,-0.239,-0.0034,0.2356,0.146089,32.834,-439.046903,-439.037794,-439.03685,-439.081639,9
23037,CC(=NO)C1CCCC1,0.5981,85.29,-0.2375,0.0193,0.2568,0.194131,36.002,-404.333128,-404.323232,-404.322288,-404.369243,9
23038,CC(=NO)C1CCCO1,1.1205,77.94,-0.2428,0.0118,0.2546,0.170358,34.269,-440.255401,-440.245921,-440.244977,-440.290901,9
23039,CC(=NO)C1CCOC1,1.2622,78.17,-0.2414,0.01,0.2514,0.17024,34.309,-440.251682,-440.241988,-440.241043,-440.287958,9
23040,CC(=NO)C1COCO1,1.1578,70.96,-0.2548,0.0018,0.2566,0.146519,32.551,-476.176692,-476.167398,-476.166454,-476.21266,9
23041,CC(=NO)C1C(O)C1O,2.519,72.7,-0.2268,-0.0154,0.2114,0.144436,35.932,-476.158437,-476.1487,-476.147755,-476.193116,9
23042,CC1C(C)C1C(C)=NO,0.4815,86.79,-0.225,0.0098,0.2348,0.191416,39.187,-404.305202,-404.294341,-404.293397,-404.341953,9
23043,CC1C(N1C)C(C)=NO,1.269,85.54,-0.221,0.0131,0.2341,0.179445,38.394,-420.345298,-420.334679,-420.333735,-420.380964,9
23044,CC1C(O)C1C(C)=NO,2.0293,79.44,-0.2318,-0.0041,0.2277,0.168072,37.284,-440.234841,-440.224586,-440.223642,-440.270527,9
23045,C1CC2(C1)CCC2=NO,0.712,83.63,-0.2376,0.004,0.2416,0.170362,33.486,-403.087814,-403.07891,-403.077965,-403.122524,9
23046,ON=C1CCC11CCO1,1.6673,76.54,-0.2421,-0.0088,0.2333,0.146542,31.802,-439.011288,-439.002649,-439.001705,-439.045435,9
23047,C1CC2(C1=NO)COC2,1.9387,75.96,-0.2471,-0.007,0.2401,0.146546,31.665,-439.005189,-438.996469,-438.995525,-439.040047,9
23048,C1CC2(C1)C(=NO)CN2,1.1675,79.75,-0.2251,0.0039,0.229,0.15926,32.775,-419.128517,-419.11991,-419.118966,-419.161918,9
23049,C1C(=NO)C2(N1)COC2,2.0704,72.52,-0.2369,-0.0084,0.2285,0.135298,30.997,-455.044384,-455.035927,-455.034983,-455.078043,9
23050,C1CC2(C1)C(=NO)CO2,1.0458,76.14,-0.2425,-0.002,0.2405,0.146558,31.871,-439.011116,-439.002609,-439.001664,-439.044573,9
23051,C1C(=NO)C2(O1)COC2,2.2098,68.97,-0.2546,-0.0152,0.2394,0.122645,30.078,-474.925577,-474.917254,-474.91631,-474.95914,9
23052,CC1CC11CCC1=NO,1.0017,85.29,-0.2258,0.0082,0.234,0.169318,35.139,-403.089853,-403.080477,-403.079533,-403.124137,9
23053,CC1CC11NCC1=NO,1.0169,81.86,-0.2161,0.0034,0.2196,0.157944,34.455,-419.125731,-419.116469,-419.115525,-419.159818,9
23054,CC1CC11OCC1=NO,0.8325,78.43,-0.2262,-0.002,0.2242,0.14525,33.57,-439.005431,-438.996343,-438.995399,-439.0393,9
23055,CC1NC11CCC1=NO,0.9678,82.06,-0.2283,-0.0034,0.2249,0.158117,34.232,-419.134678,-419.125493,-419.124549,-419.168737,9
23056,CC1OC11CCC1=NO,1.9173,78.28,-0.2432,-0.0115,0.2317,0.145165,33.53,-439.015935,-439.006852,-439.005908,-439.049961,9
23057,ON=C1CCC11CC1O,1.8287,77.46,-0.2315,-0.0047,0.2268,0.145934,33.621,-439.01362,-439.004777,-439.003833,-439.047092,9
23058,ON=C1CNC11CC1O,1.1972,73.7,-0.22,-0.0087,0.2113,0.134484,33.04,-455.047355,-455.0386,-455.037656,-455.080703,9
23059,ON=C1COC11CC1O,1.8966,70.22,-0.2308,-0.0152,0.2156,0.121544,32.342,-474.925768,-474.917054,-474.916109,-474.959157,9
23060,CC(=NO)C12CC1CC2,0.4842,83.31,-0.2258,0.0132,0.239,0.169567,34.65,-403.085571,-403.076237,-403.075293,-403.12053,9
23061,CC(=NO)C12CC1CO2,1.5231,77.35,-0.2246,-0.0061,0.2185,0.145673,33.019,-439.00263,-438.993731,-438.992787,-439.036738,9
23062,CC(=NO)C12CC1OC2,1.6148,75.69,-0.2333,0.0024,0.2357,0.145343,33.112,-438.997757,-438.988632,-438.987688,-439.032996,9
23063,CC(=NO)C12CCC1N2,1.262,80.78,-0.2288,0.0073,0.2361,0.15855,33.641,-419.13234,-419.123364,-419.12242,-419.166354,9
23064,CC(=NO)C12CCC1O2,1.5683,77.26,-0.2325,-0.0034,0.2291,0.145524,33.145,-439.012882,-439.003959,-439.003015,-439.046854,9
23065,CC(=N[O-])C12C[NH+]1CC2,3.9519,84.77,-0.2035,-0.0817,0.1218,0.158617,33.117,-419.154391,-419.145262,-419.144317,-419.188842,9
23066,CC12CC3C1C2C3=NO,1.7605,80.7,-0.2227,0.0301,0.2528,0.147082,31.664,-401.858068,-401.85002,-401.849076,-401.890319,9
23067,CC12CC3N1C2C3=NO,1.6898,77.5,-0.2284,0.0109,0.2392,0.135613,30.681,-417.907836,-417.899914,-417.898969,-417.940028,9
23068,CC12OC3C1C2C3=NO,2.2228,73.28,-0.2303,0.0153,0.2457,0.122581,30.386,-437.769638,-437.761778,-437.760833,-437.801801,9
23069,ON=C1C2C3C1CC23O,0.8607,73.03,-0.2227,0.026,0.2487,0.123543,30.412,-437.779977,-437.772309,-437.771365,-437.811847,9
23070,CC1CC2C1CC2=NO,1.113,83.25,-0.2369,0.0095,0.2464,0.170326,33.671,-403.084631,-403.075855,-403.074911,-403.118643,9
23071,CC1CC2N1CC2=NO,1.3151,79.6,-0.2167,0.0004,0.2172,0.158729,32.724,-419.117325,-419.108735,-419.107791,-419.151061,9
23072,CC1OC2C1CC2=NO,2.0359,76.51,-0.244,-0.0068,0.2372,0.146607,31.892,-439.0075,-438.999095,-438.998151,-439.04081,9
23073,ON=C1CC2C(O)CC12,0.6462,75.78,-0.2435,0.0032,0.2468,0.146892,32.406,-439.010285,-439.001807,-439.000863,-439.043858,9
23074,CC1C2CC(CC12)=NO,0.8136,81.39,-0.2376,0.0108,0.2484,0.171219,33.497,-403.115267,-403.106616,-403.105672,-403.148493,9
23075,ON=C1CC2C(O)C2C1,1.5242,74.13,-0.2392,-0.0019,0.2373,0.147595,32.274,-439.037039,-439.028617,-439.027673,-439.070081,9
23076,ON=C1CC2CCC2=C1,1.8978,86.51,-0.2111,-0.0217,0.1894,0.148578,30.639,-401.898817,-401.891004,-401.89006,-401.931169,9
23077,ON=C1CC2CNC2=C1,2.7868,82.9,-0.1939,-0.0045,0.1894,0.137724,29.905,-417.943831,-417.936205,-417.935261,-417.97589,9
23078,ON=C1CC2OCC2=C1,1.0703,78.42,-0.2257,-0.038,0.1878,0.124648,28.982,-437.809254,-437.801707,-437.800763,-437.841383,9
23079,ON=C1CN2CCC2=C1,2.7255,83.21,-0.1869,-0.0108,0.1761,0.137182,29.82,-417.948791,-417.941063,-417.940119,-417.980955,9
23080,ON=C1CC2CCC2C1,0.9163,81.29,-0.2387,0.0123,0.2509,0.172284,31.854,-403.116107,-403.107945,-403.107,-403.149519,9
23081,ON=C1CC2COC2C1,1.7396,74.44,-0.2442,0.0063,0.2504,0.148573,30.077,-439.03992,-439.032099,-439.031155,-439.072663,9
23082,CC12C3CC1C(=NO)C23,1.8265,80.64,-0.2213,0.0293,0.2506,0.147408,31.507,-401.858639,-401.850578,-401.849634,-401.89101900000003,9
23083,CC12C3N1CC2C3=NO,1.5794,77.04,-0.2286,0.0131,0.2418,0.135604,30.66,-417.896475,-417.888537,-417.887593,-417.92878,9
23084,CC12C3OC1C(=NO)C23,2.5103,73.09,-0.2297,0.0135,0.2432,0.122911,30.225,-437.766222,-437.75833,-437.757386,-437.798561,9
23085,ON=C1C2C3CC1C23O,0.725,72.84,-0.2253,0.0228,0.2481,0.123752,30.325,-437.776686,-437.768993,-437.768049,-437.808684,9
23086,ON=C1C2C3NC1C23O,3.0891,69.49,-0.2233,0.0185,0.2418,0.112347,29.576,-453.803915,-453.796379,-453.795435,-453.835791,9
23087,ON=C1C2C3OC1C23O,2.0093,65.6,-0.2366,0.0078,0.2444,0.099424,28.873,-473.684079,-473.676644,-473.6757,-473.715918,9
23088,ON=C1C=CCC1C#C,1.3725,81.97,-0.2256,-0.0324,0.1932,0.123289,31.808,-400.686482,-400.677982,-400.677038,-400.720211,9
23089,ON=C1C=CCC1C#N,4.355,76.96,-0.2411,-0.0481,0.193,0.113131,29.631,-416.794287,-416.786188,-416.785244,-416.827717,9
23090,ON=C1C=CNC1C#C,1.9976,79.03,-0.1965,-0.0202,0.1763,0.112056,31.382,-416.73353,-416.72519,-416.724246,-416.766578,9
23091,ON=C1C=CNC1C#N,3.4446,73.98,-0.2133,-0.0378,0.1755,0.101733,29.322,-432.839012,-432.831041,-432.830097,-432.871858,9
23092,ON=C1CC=CC1C#C,0.9558,79.12,-0.2457,0.0019,0.2475,0.122792,31.951,-400.680712,-400.672225,-400.67128,-400.714193,9
23093,ON=C1CC=CC1C#N,4.307,73.92,-0.2625,-0.0164,0.2461,0.112594,29.779,-416.788435,-416.780342,-416.779398,-416.8217,9
23094,C#CC1=CCCC1=NO,1.2654,85.65,-0.2163,-0.0404,0.1759,0.123104,32.03,-400.693574,-400.684894,-400.68395,-400.728976,9
23095,C1CC(=NO)C(=C1)C#N,4.5695,79.39,-0.2392,-0.0631,0.176,0.112958,29.85,-416.799583,-416.791343,-416.790399,-416.833239,9
23096,C#CC1=CNCC1=NO,2.9974,83.63,-0.185,-0.0245,0.1605,0.112035,31.846,-416.742988,-416.734512,-416.733568,-416.775926,9
23097,C1C(=NO)C(=CN1)C#N,6.4348,77.15,-0.2075,-0.0428,0.1646,0.101894,29.663,-432.851568,-432.843422,-432.842478,-432.884402,9
23098,ON=C1CCCC1C#C,0.9895,80.81,-0.2443,0.0017,0.246,0.146913,33.43,-401.890588,-401.881776,-401.880832,-401.924256,9
23099,ON=C1CCCC1C#N,4.0861,75.67,-0.2619,-0.0169,0.245,0.136704,31.276,-417.998556,-417.990123,-417.989178,-418.032062,9
23100,ON=C1CCNC1C#N,4.7109,71.52,-0.2538,-0.0204,0.2334,0.125359,30.705,-434.031596,-434.023263,-434.022319,-434.064916,9
23101,ON=C1CCOC1C#C,1.229,73.01,-0.2527,-0.0069,0.2458,0.122905,31.819,-437.804571,-437.795997,-437.795053,-437.838046,9
23102,ON=C1CCOC1C#N,3.8575,68.05,-0.2717,-0.0261,0.2457,0.112539,29.802,-453.910735,-453.902513,-453.901569,-453.943991,9
23103,ON=C1CNCC1C#N,4.1141,72.5,-0.2494,-0.0157,0.2337,0.125505,30.644,-434.033906,-434.025551,-434.024607,-434.067419,9
23104,ON=C1COCC1C#C,1.0359,74.06,-0.2496,-0.0084,0.2412,0.122907,31.763,-437.804243,-437.795653,-437.794709,-437.83776,9
23105,ON=C1COCC1C#N,4.1584,69.0,-0.2714,-0.0273,0.2441,0.112664,29.63,-453.910821,-453.902615,-453.901671,-453.944158,9
23106,C1CC(=NO)C(=C1)C=O,2.8046,77.87,-0.2341,-0.0678,0.1663,0.123505,30.756,-437.871967,-437.863355,-437.86241,-437.906419,9
23107,C1C(=NO)C(=CN1)C=O,4.9828,76.69,-0.2003,-0.0407,0.1596,0.112354,30.656,-453.928444,-453.91977,-453.918826,-453.962407,9
23108,ON=C1CC=CC1C=O,2.3418,73.94,-0.239,-0.0264,0.2126,0.122775,30.705,-437.862819,-437.854391,-437.853447,-437.896595,9
23109,ON=C1C=CCC1C=O,2.0358,76.63,-0.2309,-0.0385,0.1923,0.12358,30.383,-437.869845,-437.861534,-437.86059,-437.903401,9
23110,ON=C1C=CNC1C=O,0.8713,73.7,-0.2025,-0.0385,0.164,0.112406,29.844,-453.919724,-453.911602,-453.910657,-453.952757,9
23111,ON=C1CCCC1C=O,2.3691,75.85,-0.2434,-0.0225,0.2208,0.146966,32.175,-439.072077,-439.063288,-439.062344,-439.10636,9
23112,ON=C1COCC1C=O,2.9266,69.08,-0.2529,-0.0391,0.2138,0.122948,30.478,-474.986172,-474.977654,-474.97671,-475.020042,9
23113,ON=C1CCNC1C=O,3.6661,72.58,-0.2319,-0.0258,0.2061,0.135458,31.767,-455.10577,-455.096936,-455.095992,-455.140448,9
23114,ON=C1CCOC1C=O,2.7157,68.91,-0.2422,-0.0357,0.2066,0.122894,30.578,-474.986829,-474.978328,-474.977384,-475.020588,9
23115,CN=C1C(=NO)C=CN1,3.1987,83.67,-0.1993,-0.0551,0.1442,0.123772,31.952,-434.038497,-434.029678,-434.028734,-434.072132,9
23116,CN=C1C(=NO)CCO1,2.278,77.53,-0.2405,-0.0395,0.201,0.135369,31.762,-455.111166,-455.102221,-455.101276,-455.145874,9
23117,CCC1=CCCC1=NO,0.8078,87.46,-0.2142,-0.0156,0.1986,0.170765,34.539,-403.142083,-403.132792,-403.131848,-403.176366,9
23118,CCC1=CNCC1=NO,1.9583,84.66,-0.1833,-0.0061,0.1772,0.159465,34.208,-419.187307,-419.178142,-419.177198,-419.221304,9
23119,C1CC(=NO)C(=C1)CO,0.7287,79.98,-0.2135,-0.0181,0.1954,0.147083,33.463,-439.057152,-439.047996,-439.047051,-439.09152,9
23120,OCC1=CNCC1=NO,0.8884,77.51,-0.1824,-0.0046,0.1777,0.135732,33.065,-455.107008,-455.097941,-455.096997,-455.141102,9
23121,CCC1C=CCC1=NO,0.5225,84.16,-0.2344,0.0111,0.2455,0.170252,34.543,-403.128525,-403.119309,-403.118365,-403.162792,9
23122,COC1C=CCC1=NO,1.2881,78.16,-0.2441,-0.0041,0.24,0.146217,32.87,-439.037891,-439.028854,-439.02791,-439.072331,9
23123,OCC1C=CCC1=NO,1.1158,76.72,-0.2364,0.0086,0.245,0.146816,33.268,-439.049915,-439.040919,-439.039974,-439.083931,9
23124,CCC1CC=CC1=NO,1.1597,86.38,-0.2192,-0.0255,0.1937,0.170859,34.326,-403.132823,-403.123641,-403.122697,-403.167315,9
23125,CCC1NC=CC1=NO,2.4043,83.88,-0.1854,-0.0107,0.1747,0.159375,34.192,-419.183735,-419.174621,-419.173677,-419.217606,9
23126,COC1CC=CC1=NO,0.7383,79.99,-0.227,-0.032,0.1951,0.146942,32.667,-439.046343,-439.037453,-439.036508,-439.080294,9
23127,OCC1CC=CC1=NO,2.4707,79.28,-0.2304,-0.0375,0.1928,0.148083,32.356,-439.060043,-439.051466,-439.050522,-439.093558,9
23128,OCC1NC=CC1=NO,1.4263,76.62,-0.1889,-0.0143,0.1745,0.136469,32.427,-455.107361,-455.098697,-455.097753,-455.140805,9
23129,CCC1CCCC1=NO,0.7698,85.56,-0.2383,0.0128,0.2512,0.194241,36.07,-404.336605,-404.32707,-404.326126,-404.371129,9
23130,CCC1COCC1=NO,1.026,78.31,-0.2482,0.0021,0.2503,0.170334,34.382,-440.252006,-440.242693,-440.241749,-440.286337,9
23131,CCC1OCCC1=NO,1.0966,78.66,-0.2446,0.0035,0.2482,0.170186,34.529,-440.256721,-440.247346,-440.246402,-440.291305,9
23132,COC1CCCC1=NO,0.9255,79.16,-0.2402,0.0018,0.2421,0.170328,34.422,-440.249337,-440.239999,-440.239055,-440.284287,9
23133,COC1COCC1=NO,1.5192,71.93,-0.2475,-0.0079,0.2396,0.146357,32.811,-476.163421,-476.154281,-476.153336,-476.197989,9
23134,COC1OCCC1=NO,0.5926,72.12,-0.2516,-0.0018,0.2498,0.146613,32.671,-476.177607,-476.168512,-476.167568,-476.211993,9
23135,OCC1CCCC1=NO,2.3302,78.3,-0.2459,-0.0007,0.2452,0.171533,34.107,-440.26351,-440.254543,-440.253598,-440.297332,9
23136,OCC1COCC1=NO,1.5292,71.21,-0.2536,-0.0115,0.2422,0.147423,32.601,-476.176472,-476.16765,-476.166705,-476.210278,9
23137,OCC1OCCC1=NO,2.5691,71.28,-0.2474,-0.0047,0.2427,0.147252,32.81,-476.179274,-476.170351,-476.169407,-476.213438,9
23138,C#CCC(=NO)C1CC1,0.6644,81.35,-0.2383,0.0046,0.2429,0.145383,35.068,-401.857605,-401.848165,-401.847221,-401.892314,9
23139,[O-]N=C(CC#C)C1C[NH2+]1,4.0661,80.28,-0.2163,-0.0979,0.1183,0.132039,35.672,-417.888638,-417.878361,-417.877416,-417.9253,9
23140,C1CC1C(=NO)CC#N,3.4955,76.58,-0.2522,-0.0128,0.2394,0.135105,32.949,-417.965548,-417.956462,-417.955517,-418.000329,9
23141,C1CC1C(=NO)CC=O,1.9361,77.26,-0.2386,-0.0352,0.2034,0.145527,33.846,-439.038269,-439.028871,-439.027926,-439.07335,9
23142,ON=C(CC=O)C1CN1,2.9974,74.35,-0.2367,-0.0465,0.1902,0.134525,32.739,-455.076817,-455.067674,-455.06673,-455.111383,9
23143,CC#CC(=NO)C1CC1,1.1775,88.48,-0.2207,-0.018,0.2027,0.145299,35.187,-401.874003,-401.863966,-401.863022,-401.911332,9
23144,CC#CC(=NO)C1CN1,2.0305,85.44,-0.2281,-0.0295,0.1986,0.134211,34.122,-417.913432,-417.903594,-417.90265,-417.950206,9
23145,CCCC(=NO)C1CC1,0.7368,86.81,-0.2296,0.0182,0.2478,0.192633,37.786,-404.303091,-404.292788,-404.291844,-404.339054,9
23146,CCCC(=NO)C1CN1,1.3579,83.62,-0.2311,0.0029,0.2341,0.181583,36.731,-420.3412,-420.331103,-420.330159,-420.376931,9
23147,CCCC(=NO)C1CO1,1.2217,79.28,-0.245,0.0013,0.2462,0.168344,36.112,-440.22441,-440.214318,-440.213374,-440.26026,9
23148,C[NH2+]CC(=N[O-])C1CN1,5.3123,81.84,-0.2014,-0.0171,0.1843,0.171746,34.339,-436.369881,-436.36036,-436.359416,-436.40481,9
23149,C[NH2+]CC(=N[O-])C1CO1,9.5538,82.41,-0.1353,0.0191,0.1544,0.157509,34.812,-456.206824,-456.197202,-456.196258,-456.241487,9
23150,COCC(=NO)C1CC1,1.0943,80.78,-0.235,0.0064,0.2414,0.169038,35.863,-440.215289,-440.205315,-440.204371,-440.250812,9
23151,COCC(=N[O-])C1C[NH2+]1,4.3502,79.58,-0.2152,-0.0959,0.1193,0.15603,36.278,-456.246719,-456.236066,-456.235122,-456.2835,9
23152,C1CC1C(=NO)CCO,0.5547,79.58,-0.2317,0.0152,0.2469,0.169253,36.531,-440.223828,-440.213744,-440.2128,-440.259542,9
23153,OCCC(=NO)C1CN1,2.1129,76.12,-0.2344,0.0031,0.2375,0.158012,35.527,-456.262201,-456.252291,-456.251347,-456.297695,9
23154,CC1CC(=NO)C1C#C,1.0313,82.12,-0.2461,0.0016,0.2478,0.144815,35.158,-401.863376,-401.85391,-401.852966,-401.897951,9
23155,CC1CC(=NO)C1C#N,4.1357,76.92,-0.2639,-0.0172,0.2467,0.134538,33.032,-417.97091,-417.961775,-417.960831,-418.005779,9
23156,CN1CC(=NO)C1C#C,1.0307,80.29,-0.2293,-0.0008,0.2285,0.132851,34.262,-417.893007,-417.883647,-417.882703,-417.927219,9
23157,CN1CC(=NO)C1C#N,4.5062,74.95,-0.2478,-0.0193,0.2284,0.122576,32.206,-433.998886,-433.989864,-433.98892,-434.032973,9
23158,ON=C1CC(O)C1C#C,0.773,75.34,-0.2542,-0.0085,0.2457,0.121411,33.764,-437.789591,-437.780524,-437.77958,-437.823524,9
23159,ON=C1CC(O)C1C#N,3.4228,70.11,-0.2708,-0.0273,0.2436,0.111097,31.711,-453.895395,-453.886665,-453.885721,-453.929215,9
23160,CC1CC(=NO)C1C=O,2.097,76.84,-0.244,-0.0285,0.2154,0.144582,34.038,-439.041353,-439.031855,-439.03091,-439.076645,9
23161,CN1CC(=NO)C1C=O,2.9995,75.05,-0.2341,-0.0354,0.1987,0.132833,33.174,-455.073302,-455.063887,-455.062943,-455.108252,9
23162,ON=C1CC(O)C1C=O,4.1883,70.49,-0.2426,-0.0259,0.2167,0.121152,32.877,-474.964005,-474.954743,-474.953799,-474.998997,9
23163,CC1CC(=NO)C1CO,2.1136,79.11,-0.2465,-0.0024,0.2442,0.169483,35.935,-440.231626,-440.221925,-440.220981,-440.266557,9
23164,CCC1C(C)CC1=NO,0.9001,86.7,-0.2395,0.0091,0.2487,0.192154,37.841,-404.307855,-404.297585,-404.29664,-404.343616,9
23165,CCC1C(O)CC1=NO,1.5577,79.68,-0.2416,0.0057,0.2473,0.168557,36.661,-440.232533,-440.222516,-440.221572,-440.267784,9
23166,CCC1N(C)CC1=NO,1.0016,84.01,-0.2114,0.0072,0.2186,0.180383,36.939,-420.33718,-420.327075,-420.326131,-420.372224,9
23167,CN1CC(=NO)C1CO,2.5791,77.08,-0.2354,0.0001,0.2355,0.157522,34.896,-456.266792,-456.257234,-456.25629,-456.301323,9
23168,COC1C(C)CC1=NO,0.5416,80.54,-0.2465,-0.0026,0.2439,0.168305,36.127,-440.222273,-440.212248,-440.211304,-440.257702,9
23169,COC1C(O)CC1=NO,2.0146,73.06,-0.2556,-0.0115,0.2441,0.145188,34.582,-476.148596,-476.139059,-476.138115,-476.183269,9
23170,OCC1C(O)CC1=NO,3.2216,72.31,-0.247,-0.0064,0.2407,0.145559,34.933,-476.155622,-476.146037,-476.145093,-476.190899,9
23171,C1CC12CC=CC2=NO,1.2392,83.73,-0.2133,-0.0253,0.188,0.148032,31.568,-401.914922,-401.906816,-401.905872,-401.947577,9
23172,ON=C1C=CCC11CN1,1.2317,80.2,-0.2191,-0.0342,0.1848,0.136983,30.556,-417.957204,-417.949273,-417.948329,-417.989745,9
23173,ON=C1C=CCC11CO1,2.0584,76.68,-0.2269,-0.038,0.189,0.12391,29.919,-437.834885,-437.827034,-437.82609,-437.867451,9
23174,C1CC12C(=NO)C=CN2,2.3765,81.21,-0.1833,-0.0132,0.1701,0.136422,31.466,-417.96297,-417.954921,-417.953977,-417.995351,9
23175,C1CC12C=CCC2=NO,0.5799,82.14,-0.2175,0.009,0.2265,0.147519,31.867,-401.912027,-401.903877,-401.902933,-401.944639,9
23176,ON=C1CC=CC11CN1,1.4111,78.31,-0.2235,-0.0049,0.2186,0.136569,30.78,-417.953032,-417.945086,-417.944142,-417.985464,9
23177,ON=C1CC=CC11CO1,1.9918,74.86,-0.2413,-0.0155,0.2258,0.123585,30.08,-437.831704,-437.823848,-437.822904,-437.864164,9
23178,C1CC(=NO)C2(C1)CC2,0.8479,82.81,-0.2261,0.0111,0.2372,0.171537,33.3,-403.11805,-403.109529,-403.108584,-403.151172,9
23179,ON=C1CCCC11CN1,1.4375,79.26,-0.2263,-0.0007,0.2256,0.160564,32.246,-419.160594,-419.152264,-419.151319,-419.193517,9
23180,ON=C1CCCC11CO1,2.0685,75.58,-0.2401,-0.0075,0.2325,0.147491,31.59,-439.038212,-439.029948,-439.029004,-439.0713,9
23181,C1COC2(C1=NO)CC2,0.9696,76.15,-0.2266,0.003,0.2296,0.147169,31.915,-439.035517,-439.027199,-439.026255,-439.06851,9
23182,C1CC12COCC2=NO,1.2061,75.87,-0.2375,0.0013,0.2387,0.147471,31.698,-439.031915,-439.023551,-439.022606,-439.065008,9
23183,ON=C1COCC11CN1,1.5585,72.37,-0.2374,-0.0111,0.2263,0.136418,30.686,-455.073267,-455.065087,-455.064143,-455.106197,9
23184,ON=C1COCC11CO1,1.0656,68.68,-0.2524,-0.0187,0.2338,0.123389,30.019,-474.950185,-474.942085,-474.941141,-474.983193,9
23185,ON=C1CC2CC12C#C,1.3162,81.62,-0.2285,0.0085,0.237,0.122358,32.296,-400.642556,-400.634138,-400.633194,-400.675459,9
23186,ON=C1CC2CC12C#N,4.401,75.79,-0.2524,-0.0096,0.2428,0.112279,30.02,-416.748537,-416.740527,-416.739583,-416.781245,9
23187,ON=C1CC2NC12C#C,1.8949,78.33,-0.2297,-0.0008,0.2289,0.1108,31.509,-416.677272,-416.668995,-416.668051,-416.710086,9
23188,ON=C1CC2NC12C#N,3.6235,72.67,-0.2557,-0.0205,0.2352,0.10059,29.301,-432.78091,-432.773027,-432.772083,-432.813534,9
23189,ON=C1CC2OC12C#C,1.875,74.09,-0.2499,-0.0137,0.2363,0.097967,30.714,-436.557557,-436.549403,-436.548459,-436.590314,9
23190,ON=C1CC2OC12C#N,4.3125,68.53,-0.2729,-0.0346,0.2383,0.087695,28.574,-452.659428,-452.651653,-452.650709,-452.692001,9
23191,ON=C1CN2CC12C#C,1.0181,78.16,-0.2343,-0.0042,0.23,0.110658,31.308,-416.67625,-416.667996,-416.667052,-416.709033,9
23192,ON=C1CN2CC12C#N,4.3723,72.36,-0.2571,-0.0235,0.2337,0.100441,29.133,-432.779441,-432.771581,-432.770637,-432.812024,9
23193,ON=C1CC2CC12C=O,2.5431,75.59,-0.2435,-0.0337,0.2098,0.122662,30.968,-437.824201,-437.815833,-437.814889,-437.857353,9
23194,ON=C1CN2CC12C=O,3.0552,72.0,-0.245,-0.0511,0.194,0.110845,30.083,-453.85499,-453.846759,-453.845815,-453.888063,9
23195,ON=C1CC2NC12C=O,2.4473,72.49,-0.2445,-0.0451,0.1994,0.111257,30.066,-453.859795,-453.851649,-453.850705,-453.892684,9
23196,ON=C1CC2OC12C=O,3.623,68.06,-0.2625,-0.0516,0.2109,0.098028,29.518,-473.733777,-473.725594,-473.724649,-473.766978,9
23197,CCC12CC1CC2=NO,1.0748,83.89,-0.2278,0.0182,0.246,0.16977,34.826,-403.086439,-403.077225,-403.076281,-403.120456,9
23198,CCC12CN1CC2=NO,0.9821,80.43,-0.2288,0.0054,0.2343,0.158146,33.897,-419.124048,-419.114977,-419.114033,-419.158022,9
23199,CCC12NC1CC2=NO,2.0776,80.31,-0.227,0.012,0.239,0.158182,34.124,-419.122515,-419.113423,-419.112479,-419.156439,9
23200,CCC12OC1CC2=NO,1.7267,76.39,-0.2475,0.0019,0.2494,0.145376,33.422,-439.007226,-438.998207,-438.997263,-439.041223,9
23201,COC12CC1CC2=NO,0.9039,77.17,-0.2306,0.0121,0.2428,0.145744,33.265,-438.99675,-438.987792,-438.986848,-439.030524,9
23202,OCC12CC1CC2=NO,1.8995,76.74,-0.2386,0.0075,0.246,0.146837,33.115,-439.008117,-438.999324,-438.99838,-439.041768,9
23203,OCC12CN1CC2=NO,1.5571,73.34,-0.2382,-0.0052,0.233,0.135135,32.222,-455.044107,-455.035459,-455.034515,-455.077658,9
23204,OCC12NC1CC2=NO,2.593,73.39,-0.225,0.0121,0.2372,0.134817,32.82,-455.043031,-455.034136,-455.033192,-455.076742,9
23205,OCC12OC1CC2=NO,2.9962,69.25,-0.2586,-0.0089,0.2497,0.1223,31.776,-474.926095,-474.917494,-474.91655,-474.959665,9
23206,CC1CC(=NO)C11CC1,1.0138,84.5,-0.2279,0.0077,0.2355,0.169278,35.179,-403.089371,-403.080077,-403.079133,-403.123589,9
23207,CC1CC(=NO)C11CN1,2.2805,81.17,-0.2331,-0.0006,0.2325,0.158063,34.182,-419.127222,-419.118124,-419.11718,-419.16125,9
23208,CC1CC(=NO)C11CO1,1.9388,77.44,-0.245,-0.0121,0.233,0.145356,33.405,-439.010268,-439.001286,-439.000342,-439.044148,9
23209,CN1CC(=NO)C12CC2,0.942,81.62,-0.2078,0.0044,0.2122,0.157478,34.301,-419.118381,-419.109297,-419.108352,-419.152031,9
23210,ON=C1CC(O)C11CC1,0.7716,77.5,-0.2347,-0.0002,0.2345,0.145956,33.838,-439.014519,-439.005577,-439.004633,-439.048231,9
23211,ON=C1CC(O)C11CN1,2.2307,74.14,-0.2356,-0.0119,0.2237,0.134735,32.916,-455.054699,-455.045897,-455.044953,-455.088294,9
23212,ON=C1CC(O)C11CO1,2.3224,70.39,-0.2497,-0.0202,0.2296,0.121887,32.131,-474.933071,-474.924407,-474.923463,-474.966569,9
23213,ON=C1C2CC(C2)C1=O,2.9816,74.36,-0.2321,-0.0541,0.178,0.125417,28.567,-437.839754,-437.832476,-437.831532,-437.871477,9
23214,ON=C1C2CC(N2)C1=O,3.4789,70.72,-0.2322,-0.061,0.1712,0.113595,28.034,-453.868991,-453.861769,-453.860825,-453.900704,9
23215,ON=C1C2CC(O2)C1=O,2.7791,67.13,-0.2338,-0.0682,0.1657,0.100904,27.348,-473.751365,-473.744214,-473.743269,-473.783079,9
23216,CC1C2CC(C2)C1=NO,1.0139,82.18,-0.2358,0.021,0.2569,0.172245,32.462,-403.102608,-403.094498,-403.093553,-403.134868,9
23217,CC1C2CC(O2)C1=NO,1.5548,75.11,-0.2445,0.0058,0.2503,0.147822,31.196,-439.018926,-439.010928,-439.009984,-439.051251,9
23218,CC1N2CC(C2)C1=NO,0.7619,78.59,-0.2276,0.0142,0.2418,0.160569,31.653,-419.129278,-419.121299,-419.120354,-419.161451,9
23219,ON=C1C2CC(C2)C1O,0.9203,74.85,-0.2499,0.0085,0.2584,0.149043,30.84,-439.029199,-439.021564,-439.02062,-439.060977,9
23220,ON=C1C2CC(O2)C1O,1.9437,68.18,-0.2434,-0.006,0.2374,0.124603,29.572,-474.941962,-474.934414,-474.93347,-474.973932,9
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23241,CC1C2C1C(=NO)C2C,1.1039,83.49,-0.2289,0.0137,0.2426,0.169652,35.171,-403.083832,-403.074592,-403.073647,-403.117433,9
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23243,CC1C2N1C(C)C2=NO,1.0382,80.25,-0.227,0.0008,0.2278,0.157846,34.385,-419.122529,-419.113399,-419.112455,-419.15608,9
23244,CN1C2C1C(=NO)C2O,1.3037,72.72,-0.2379,-0.007,0.2309,0.134439,32.732,-455.036241,-455.027554,-455.02661,-455.069379,9
23245,ON=C1C2C(O)C2C1O,2.803,68.89,-0.2361,0.0043,0.2404,0.123304,31.896,-474.934893,-474.926563,-474.925619,-474.96767,9
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23259,CC1=CC2CC2C1=NO,0.8092,83.95,-0.2138,-0.0268,0.187,0.147932,31.991,-401.914877,-401.906725,-401.905781,-401.947218,9
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23262,CC1=CN2CC2C1=NO,1.0862,80.82,-0.2076,-0.0296,0.178,0.136184,31.112,-417.953037,-417.944965,-417.944021,-417.985358,9
23263,NC1=NC2CC2C1=NO,1.7647,76.16,-0.2174,-0.0366,0.1808,0.125602,30.858,-434.029525,-434.021751,-434.020807,-434.061411,9
23264,CC1C2CC2CC1=NO,0.7458,81.46,-0.2403,0.0113,0.2516,0.171327,33.476,-403.117277,-403.108733,-403.107789,-403.150238,9
23265,CC1C2NC2CC1=NO,2.0018,78.24,-0.2362,0.0141,0.2504,0.159977,32.64,-419.15949,-419.151096,-419.150151,-419.192347,9
23266,CC1C2OC2CC1=NO,1.6892,74.28,-0.2463,0.0073,0.2537,0.147123,31.874,-439.043683,-439.035357,-439.034413,-439.076597,9
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23271,CC1CC2CC2C1=NO,0.9466,82.02,-0.2285,0.0138,0.2424,0.171672,33.486,-403.115545,-403.107032,-403.106088,-403.148281,9
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23273,CC1CC2OC2C1=NO,1.8066,74.92,-0.2465,-0.0034,0.2431,0.147624,31.732,-439.041433,-439.033225,-439.03228,-439.074005,9
23274,CC1OC2CC2C1=NO,0.7367,75.32,-0.2332,0.0021,0.2353,0.146958,32.255,-439.03349,-439.025137,-439.024193,-439.066209,9
23275,ON=C1C2CC2CC1O,0.8372,74.97,-0.2383,-0.0008,0.2375,0.148381,31.906,-439.041773,-439.033636,-439.032691,-439.074386,9
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23279,CC1=CC2CC1C2=NO,1.1719,82.11,-0.2233,0.012,0.2353,0.147344,31.789,-401.873588,-401.865408,-401.864463,-401.906195,9
23280,CC1=CC2NC1C2=NO,2.2289,78.22,-0.2192,0.0001,0.2194,0.135973,31.047,-417.908754,-417.900672,-417.899728,-417.941324,9
23281,CC1=CC2OC1C2=NO,1.9133,74.45,-0.2307,-0.0051,0.2256,0.123002,30.506,-437.786126,-437.778085,-437.77714,-437.818737,9
23282,CC1C2CC(=NO)C1O2,1.8575,74.97,-0.2455,0.0088,0.2543,0.147602,31.323,-439.021191,-439.01316,-439.012216,-439.053657,9
23283,CC1C2CC1C(C2)=NO,1.2416,83.3,-0.2333,0.024,0.2573,0.171941,32.654,-403.102074,-403.093902,-403.092958,-403.134475,9
23284,CC1C2CN1CC2=NO,0.992,79.64,-0.2271,0.0168,0.2439,0.160306,31.856,-419.129079,-419.121019,-419.120075,-419.161422,9
23285,CN1C2CC1C(C2)=NO,1.6118,80.25,-0.2157,0.0195,0.2352,0.15974,32.044,-419.127428,-419.119343,-419.118398,-419.15975,9
23286,ON=C1CC2NC1C2O,1.8193,72.54,-0.2381,0.0056,0.2437,0.137485,30.171,-455.069406,-455.061855,-455.060911,-455.101314,9
23287,ON=C1CC2OC1C2O,1.0886,68.6,-0.2465,-0.0004,0.2461,0.124381,29.69,-474.945605,-474.938085,-474.937141,-474.97752,9
23288,ON=C1CC2CC1C2O,0.7234,75.89,-0.2337,0.0179,0.2516,0.148385,31.417,-439.027378,-439.019508,-439.018564,-439.059482,9
23289,CC1CC2CC1C2=NO,1.1254,82.63,-0.2382,0.0234,0.2617,0.171972,32.696,-403.097216,-403.088954,-403.08801,-403.129804,9
23290,CC1CC2NC1C2=NO,1.8916,78.79,-0.2429,0.0152,0.2582,0.160498,31.969,-419.132084,-419.123924,-419.12298,-419.164627,9
23291,CC1CC2OC1C2=NO,1.5024,75.01,-0.2488,0.0089,0.2577,0.147587,31.443,-439.01201,-439.003886,-439.002942,-439.044603,9
23292,CC1OC2CC1C2=NO,1.4113,76.07,-0.2384,0.007,0.2455,0.147451,31.43,-439.012904,-439.004842,-439.003898,-439.045348,9
23293,ON=C1C2CC1C(O)C2,1.5069,75.31,-0.245,0.0115,0.2566,0.148613,31.305,-439.022895,-439.014987,-439.014042,-439.055237,9
23294,ON=C1C2CC(O)C1N2,1.7049,72.05,-0.2395,0.005,0.2445,0.137141,30.696,-455.057909,-455.050049,-455.049105,-455.090283,9
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23296,ON=C1CC(=O)C2CC12,2.5016,73.53,-0.2385,-0.0211,0.2174,0.124148,29.944,-437.865356,-437.857606,-437.856662,-437.897759,9
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23300,CC1=CC(=NO)C2CC12,1.7015,85.93,-0.2115,-0.0262,0.1853,0.147704,32.098,-401.918929,-401.910651,-401.909707,-401.951546,9
23301,CC1=CC(=NO)C2CN12,1.345,82.7,-0.2075,-0.0285,0.179,0.135927,31.204,-417.959035,-417.950881,-417.949937,-417.991571,9
23302,CC1=CC(=NO)C2NC12,2.0944,82.44,-0.2195,-0.0325,0.187,0.136247,31.274,-417.954003,-417.945858,-417.944913,-417.986555,9
23303,CC1=CC(=NO)C2OC12,2.1182,78.22,-0.2314,-0.0453,0.1861,0.1235,30.494,-437.835437,-437.827393,-437.826449,-437.867966,9
23304,NC1=CC(=NO)C2CC12,3.4439,83.23,-0.1864,-0.0041,0.1823,0.137228,31.94,-417.973774,-417.965751,-417.964807,-418.00594,9
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23307,CC1CC(=NO)C2CC12,1.1471,83.07,-0.2275,0.0175,0.245,0.171393,33.574,-403.118269,-403.10973,-403.108786,-403.151194,9
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23309,CC1CC(=NO)C2OC12,1.8653,75.9,-0.2455,-0.0014,0.2441,0.147301,31.874,-439.042473,-439.034168,-439.033224,-439.075363,9
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23311,ON=C1CC(O)C2NC12,2.0242,72.07,-0.238,0.0032,0.2411,0.136822,31.143,-455.083948,-455.075925,-455.074981,-455.116713,9
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23313,ON=C1CC2CC2C=C1,1.2499,83.73,-0.2158,-0.0284,0.1874,0.149421,30.644,-401.917374,-401.909712,-401.908768,-401.949392,9
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23321,ON=C1CC2OC1C=C2,1.5499,71.99,-0.2417,-0.0096,0.2321,0.125648,28.075,-437.835825,-437.828859,-437.827915,-437.867153,9
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23324,ON=C1CC2CCC1O2,1.4206,73.98,-0.2449,0.009,0.2539,0.149832,29.428,-439.059568,-439.052208,-439.051263,-439.091397,9
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23327,ON=C1CC2OCC1O2,1.0105,66.93,-0.2513,0.0003,0.2516,0.125715,27.824,-474.981751,-474.974666,-474.973722,-475.013366,9
23328,ON=C1C2CC1C2C#C,1.2117,79.4,-0.2391,0.0306,0.2697,0.122965,31.235,-400.60776,-400.599665,-400.59872,-400.640418,9
23329,ON=C1C2CC1C2C#N,4.2383,74.19,-0.2534,0.0129,0.2663,0.112735,29.099,-416.713879,-416.706165,-416.70522,-416.74635,9
23330,ON=C1C2NC1C2C#C,1.7233,75.89,-0.2474,0.0171,0.2645,0.111176,30.614,-416.634557,-416.626529,-416.625584,-416.66723,9
23331,ON=C1C2NC1C2C#N,2.9665,70.84,-0.2629,-0.0004,0.2624,0.100851,28.54,-432.739544,-432.731885,-432.730941,-432.772036,9
23332,ON=C1C2OC1C2C#C,1.3782,71.8,-0.2517,0.0018,0.2535,0.098205,30.111,-436.511787,-436.503811,-436.502867,-436.544485,9
23333,ON=C1C2OC1C2C#N,2.1021,66.88,-0.2672,-0.0166,0.2506,0.087843,28.069,-452.616125,-452.608509,-452.607564,-452.648642,9
23334,ON=C1C2CC1C2C=O,2.6396,74.48,-0.2407,-0.0331,0.2076,0.123164,30.057,-437.78567,-437.777611,-437.776666,-437.818698,9
23335,ON=C1C2NC1C2C=O,0.9996,70.71,-0.2417,-0.0422,0.1995,0.111297,29.503,-453.81072,-453.802699,-453.801755,-453.843855,9
23336,ON=C1C2OC1C2C=O,1.8567,66.36,-0.2538,-0.0444,0.2094,0.098073,28.979,-473.68518,-473.677176,-473.676232,-473.718341,9
23337,ON=C1C2CC1N2C=O,3.3441,71.62,-0.2484,-0.0085,0.2399,0.111364,29.255,-453.830705,-453.822798,-453.821853,-453.863541,9
23338,CCC1C2CC1C2=NO,1.5454,84.41,-0.2335,0.0367,0.2702,0.170421,33.895,-403.048354,-403.039438,-403.038494,-403.082253,9
23339,CCC1C2NC1C2=NO,0.3578,81.48,-0.2306,0.0227,0.2534,0.15896,33.161,-419.083568,-419.074762,-419.073818,-419.117274,9
23340,CCC1C2OC1C2=NO,1.755,77.46,-0.2455,0.0099,0.2554,0.145634,32.777,-438.956788,-438.94801,-438.947066,-438.990495,9
23341,CCN1C2CC1C2=NO,0.1607,80.96,-0.228,0.0238,0.2518,0.158064,33.309,-419.079398,-419.070589,-419.069645,-419.113157,9
23342,COC1C2CC1C2=NO,1.4146,77.52,-0.2369,0.0281,0.265,0.146505,32.203,-438.967285,-438.958647,-438.957703,-439.00083,9
23343,COC1C2NC1C2=NO,1.3003,74.7,-0.2315,0.014,0.2456,0.134833,31.536,-454.995215,-454.986619,-454.985675,-455.028847,9
23344,COC1C2OC1C2=NO,2.3975,70.7,-0.2477,0.0008,0.2484,0.121503,31.152,-474.867576,-474.858998,-474.858054,-474.90125,9
23345,OCC1C2CC1C2=NO,2.5194,77.4,-0.2346,0.0361,0.2707,0.14698,32.582,-438.96747,-438.958776,-438.957832,-439.001206,9
23346,OCC1C2NC1C2=NO,1.3026,74.03,-0.2366,0.0172,0.2538,0.135634,31.882,-455.003351,-454.994776,-454.993831,-455.036962,9
23347,OCC1C2OC1C2=NO,0.5174,70.12,-0.2515,0.0042,0.2557,0.122269,31.511,-474.876162,-474.867612,-474.866668,-474.909761,9
23348,ON=C1CC(C1)C1CC1,1.0623,84.61,-0.2392,0.01,0.2492,0.169913,34.089,-403.083302,-403.074238,-403.073294,-403.117964,9
23349,ON=C1CC(C1)C1CO1,2.1284,76.52,-0.2412,0.0093,0.2504,0.146254,32.134,-439.005718,-438.997034,-438.996089,-439.03977,9
23350,ON=C1CC(C1)N1CC1,1.7252,81.75,-0.2394,0.0089,0.2483,0.158085,33.064,-419.118654,-419.109816,-419.108872,-419.152913,9
23351,C1CC1N2CC(=NO)C2,0.8192,82.01,-0.222,0.005,0.2271,0.158111,33.097,-419.116908,-419.108047,-419.107103,-419.151002,9
23352,CC(=NO)C1CC2CC12,0.6588,81.73,-0.2357,0.0178,0.2536,0.169816,34.24,-403.080419,-403.071295,-403.070351,-403.11476,9
23353,CC(=NO)C1CC2NC12,1.9561,79.96,-0.2267,0.0162,0.2429,0.158852,33.326,-419.119618,-419.110775,-419.109831,-419.153639,9
23354,CC(=NO)C1CC2OC12,2.0766,74.71,-0.2385,0.0139,0.2525,0.145438,32.732,-439.001599,-438.992643,-438.991699,-439.036152,9
23355,CC(=NO)C1OC2CC12,1.1919,74.54,-0.2367,0.0064,0.2432,0.14553,32.783,-438.996567,-438.987639,-438.986695,-439.031203,9
23356,CC12CC3C(C13)C2=NO,1.5144,79.75,-0.225,0.0311,0.256,0.147021,31.755,-401.859243,-401.851172,-401.850228,-401.891498,9
23357,CC12CC3C(N13)C2=NO,1.367,76.62,-0.2306,0.0114,0.2421,0.135524,30.777,-417.909237,-417.901273,-417.900329,-417.941468,9
23358,CC12CN3C(C13)C2=NO,1.543,76.09,-0.2325,0.0131,0.2456,0.135302,30.812,-417.89426,-417.886315,-417.885371,-417.926463,9
23359,CC12OC3C(C13)C2=NO,1.9316,71.81,-0.2322,0.0157,0.2479,0.122493,30.461,-437.770152,-437.762346,-437.761402,-437.802128,9
23360,ON=C1C2C3CC1(O)C23,1.0977,71.67,-0.2392,0.0178,0.2571,0.123693,30.249,-437.786308,-437.778784,-437.777839,-437.817881,9
23361,ON=C1C2C3N2CC13O,1.4764,68.16,-0.2412,0.0011,0.2424,0.112024,29.253,-453.821499,-453.814115,-453.813171,-453.853007,9
23362,CC(=NO)C(=O)N1CC1,3.055,75.06,-0.249,-0.0474,0.2016,0.133879,33.256,-455.102023,-455.092624,-455.09168,-455.136925,9
23363,NC(=[NH2+])C(=N[O-])C1CN1,6.869,79.81,-0.1808,-0.049,0.1318,0.136242,34.001,-451.249106,-451.240078,-451.239134,-451.282846,9
23364,NC(=[NH2+])C(=N[O-])C1CO1,5.8361,75.47,-0.1766,-0.0389,0.1376,0.12335,32.963,-471.137692,-471.12881,-471.127866,-471.171407,9
23365,C1CC1C(=NO)C(=O)N,3.2315,73.46,-0.2475,-0.0376,0.2099,0.135323,34.082,-455.124597,-455.115343,-455.114399,-455.159029,9
23366,CC(C)C(=NO)C1CC1,0.6709,85.89,-0.2323,0.0133,0.2455,0.192451,38.288,-404.299746,-404.289556,-404.288612,-404.334801,9
23367,CC(C)C(=NO)C1CN1,1.7574,82.32,-0.2303,0.0035,0.2339,0.181281,37.271,-420.344463,-420.334264,-420.33332,-420.380257,9
23368,CC(C)C(=NO)C1CO1,1.1665,78.8,-0.2447,-0.0005,0.2443,0.168137,36.697,-440.224428,-440.214342,-440.213398,-440.259705,9
23369,CC(O)C(=NO)C1CC1,2.1788,78.93,-0.2434,0.0007,0.2441,0.168986,36.961,-440.229992,-440.220107,-440.219163,-440.264686,9
23370,CC(=NO)C(O)C1CC1,1.7143,78.86,-0.2424,0.0115,0.2539,0.168151,37.317,-440.229842,-440.219556,-440.218611,-440.265706,9
23371,CC(=N[O-])C(O)C1C[NH2+]1,13.6689,82.68,-0.1073,-0.0078,0.0995,0.156031,35.581,-456.184464,-456.174779,-456.173834,-456.219428,9
23372,CC(=NO)C(O)C1CO1,1.4296,71.81,-0.2485,0.0063,0.2547,0.144782,35.03,-476.153638,-476.143813,-476.142869,-476.189509,9
23373,CC(C1CC1)C(C)=NO,0.5898,85.84,-0.2387,0.0176,0.2562,0.191702,38.557,-404.303295,-404.292807,-404.291863,-404.339236,9
23374,CC(C1CO1)C(C)=NO,1.6698,78.13,-0.246,0.0105,0.2566,0.167635,36.878,-440.226674,-440.21635,-440.215406,-440.262682,9
23375,CC(N1CC1)C(C)=NO,0.7634,83.0,-0.2364,0.0143,0.2507,0.179913,37.575,-420.34094,-420.330634,-420.329689,-420.376523,9
23376,CC1C2C3C1C2C3=NO,1.6713,81.48,-0.2293,0.0315,0.2608,0.147025,31.054,-401.82646,-401.81851,-401.817566,-401.858789,9
23377,CC1C2C3N1C2C3=NO,2.0623,78.72,-0.2302,0.0082,0.2384,0.13508,30.393,-417.853925,-417.846069,-417.845125,-417.886171,9
23378,CN1C2C3C1C2C3=NO,1.171,78.04,-0.2262,0.025,0.2512,0.134955,30.36,-417.851891,-417.844105,-417.843161,-417.883982,9
23379,ON=C1C2C3C(O)C2C13,2.2455,74.1,-0.2306,0.0314,0.262,0.12362,29.732,-437.752028,-437.744363,-437.743418,-437.784104,9
23380,CC(=NO)C1C2CC1C2,0.4775,82.99,-0.2391,0.0135,0.2526,0.170461,33.144,-403.05891,-403.050154,-403.04921,-403.093023,9
23381,CC(=NO)C1C2CC1O2,1.8756,75.22,-0.2344,0.0027,0.2371,0.14575,32.167,-438.970048,-438.961378,-438.960434,-439.004173,9
23382,CC(=NO)C1C2CN1C2,1.1708,79.58,-0.2306,0.0042,0.2347,0.158905,32.327,-419.083368,-419.074737,-419.073793,-419.117319,9
23383,CC(=NO)C1C2CCC12,0.6135,81.7,-0.2353,0.0139,0.2492,0.170004,34.09,-403.079864,-403.070724,-403.06978,-403.114571,9
23384,CC(=NO)C1C2CCN12,1.2977,77.82,-0.2313,0.0002,0.2315,0.158294,33.247,-419.116789,-419.107772,-419.106828,-419.151362,9
23385,CC(=NO)C1C2COC12,1.4959,74.51,-0.2302,0.0115,0.2416,0.145858,32.523,-438.994531,-438.985641,-438.984697,-439.029236,9
23386,ON=C1C2CC1C=CC2,1.0413,80.41,-0.2323,0.0123,0.2447,0.149269,30.114,-401.898841,-401.891348,-401.890404,-401.930602,9
23387,ON=C1C2CC1N=CO2,1.833,69.1,-0.2478,-0.0088,0.2391,0.114154,27.34,-453.878574,-453.87156,-453.870616,-453.910031,9
23388,ON=C1C2CC=CC1N2,0.286,77.05,-0.2312,0.0045,0.2356,0.137873,29.442,-417.932895,-417.925496,-417.924552,-417.964629,9
23389,ON=C1C2CC=CC1O2,1.4093,72.87,-0.2427,-0.008,0.2347,0.124912,28.75,-437.814311,-437.807003,-437.806059,-437.846011,9
23390,ON=C1C2CC1CCC2,1.1378,81.96,-0.2354,0.0184,0.2538,0.173463,31.531,-403.106723,-403.098838,-403.097894,-403.13895,9
23391,ON=C1C2CC1COC2,0.7539,75.45,-0.2376,0.0105,0.2481,0.149269,29.928,-439.023881,-439.016253,-439.015309,-439.055936,9
23392,ON=C1C2CC1OCC2,1.3066,75.54,-0.2433,0.0032,0.2465,0.149128,30.103,-439.020383,-439.012765,-439.01182,-439.052364,9
23393,ON=C1C2CC1OCO2,1.2081,68.58,-0.2574,-0.0128,0.2446,0.125127,28.486,-474.939058,-474.931776,-474.930832,-474.970773,9
23394,ON=C1C2CCCC1N2,0.1326,78.63,-0.232,0.0152,0.2473,0.161983,30.919,-419.144116,-419.136277,-419.135333,-419.176418,9
23395,ON=C1C2CCCC1O2,1.3683,74.46,-0.2473,0.0063,0.2536,0.148979,30.214,-439.026417,-439.01865,-439.017705,-439.058742,9
23396,ON=C1C2COCC1N2,1.5081,72.12,-0.2389,0.0111,0.25,0.137882,29.25,-455.059656,-455.052137,-455.051193,-455.091639,9
23397,ON=C1C2COCC1O2,0.4879,68.17,-0.2485,0.0012,0.2497,0.124809,28.586,-474.941027,-474.933596,-474.932652,-474.972968,9
23398,ON=C1C2C=CC1C=C2,1.0632,76.12,-0.2232,-0.0117,0.2115,0.125464,28.599,-400.686592,-400.67961,-400.678665,-400.7177,9
23399,ON=C1C2CCC1C=C2,1.0639,79.21,-0.2374,0.0121,0.2495,0.149859,29.769,-401.910753,-401.903405,-401.902461,-401.94232,9
23400,ON=C1C2COC1C=C2,1.4346,72.57,-0.2398,-0.0065,0.2334,0.125594,28.296,-437.82419,-437.817089,-437.816145,-437.855567,9
23401,ON=C1C2CCC1CC2,0.9484,81.36,-0.2408,0.02,0.2608,0.174091,31.024,-403.128701,-403.120968,-403.120023,-403.160812,9
23402,ON=C1C2CCC1OC2,1.4215,74.76,-0.2414,0.0048,0.2462,0.149734,29.608,-439.044706,-439.037199,-439.036254,-439.076633,9
23403,ON=C1C2CNC1CN2,1.2057,74.73,-0.2219,0.0091,0.231,0.151219,29.835,-435.200282,-435.192748,-435.191804,-435.232206,9
23404,ON=C1C2COC1CN2,1.6243,71.38,-0.2309,0.0015,0.2324,0.138399,28.997,-455.079803,-455.072405,-455.071461,-455.111646,9
23405,ON=C1C2COC1CO2,0.7364,67.94,-0.2516,-0.0075,0.2442,0.125493,28.103,-474.958165,-474.950936,-474.949992,-474.989863,9
23406,ON=C1C2COC1OC2,2.1567,67.67,-0.2505,-0.0029,0.2476,0.125923,27.874,-474.96724,-474.960061,-474.959116,-474.998911,9
23407,ON=C1C=CC2CCC12,1.2917,83.47,-0.2175,-0.0262,0.1914,0.14912,30.159,-401.914401,-401.906663,-401.905719,-401.946888,9
23408,ON=C1C=CC2COC12,2.2624,76.83,-0.2294,-0.038,0.1915,0.125476,28.282,-437.832596,-437.825238,-437.824294,-437.864559,9
23409,ON=C1C=CC2OCC12,1.0396,75.67,-0.2307,-0.0404,0.1903,0.125457,28.369,-437.833899,-437.826501,-437.825557,-437.865952,9
23410,ON=C1C=CN2CCC12,1.8776,81.13,-0.1938,-0.0192,0.1746,0.137689,29.301,-417.956083,-417.948495,-417.947551,-417.988272,9
23411,ON=C1CC=C2CCC12,0.7982,82.69,-0.2292,0.009,0.2382,0.148213,30.716,-401.891221,-401.883391,-401.882446,-401.923599,9
23412,ON=C1CC=C2CNC12,1.1707,79.23,-0.2266,0.0016,0.2282,0.136882,29.921,-417.922661,-417.91495,-417.914006,-417.954958,9
23413,ON=C1CC=C2COC12,1.7806,75.28,-0.2468,-0.0098,0.237,0.124308,29.027,-437.798686,-437.791098,-437.790154,-437.830948,9
23414,ON=C1CN=C2NCC12,2.1876,74.09,-0.2349,-0.0054,0.2295,0.125876,28.924,-433.994638,-433.987127,-433.986183,-434.026742,9
23415,ON=C1CN=C2OCC12,3.1616,69.65,-0.2536,-0.0146,0.239,0.113212,28.025,-453.867795,-453.860422,-453.859477,-453.899829,9
23416,ON=C1CCC2CCC12,0.9062,81.92,-0.236,0.0094,0.2454,0.172425,31.9,-403.116185,-403.108034,-403.10709,-403.149251,9
23417,ON=C1CCC2COC12,2.1607,75.45,-0.246,-0.0048,0.2412,0.148961,29.99,-439.036904,-439.029116,-439.028172,-439.06943,9
23418,ON=C1CCC2OCC12,1.1357,74.92,-0.244,0.0018,0.2457,0.148758,30.096,-439.040514,-439.032702,-439.031758,-439.073054,9
23419,ON=C1CNC2CNC12,1.812,75.51,-0.2186,0.0054,0.224,0.149961,30.66,-435.192342,-435.184408,-435.183464,-435.224994,9
23420,ON=C1CNC2COC12,2.1812,71.8,-0.2318,-0.0091,0.2227,0.137605,29.432,-455.074463,-455.06676,-455.065816,-455.106958,9
23421,ON=C1COC2CCC12,1.064,74.6,-0.2457,-0.0014,0.2443,0.148315,30.368,-439.035172,-439.027252,-439.026308,-439.068033,9
23422,ON=C1COC2CNC12,1.643,72.23,-0.2318,-0.0024,0.2294,0.136983,29.742,-455.072216,-455.06436,-455.063416,-455.104923,9
23423,ON=C1COC2COC12,0.7988,68.52,-0.2553,-0.0169,0.2384,0.124573,28.574,-474.95343,-474.945784,-474.94484,-474.986019,9
23424,ON=C1CC2C(C#C)C12,1.1778,79.18,-0.2334,0.0075,0.2409,0.122637,31.767,-400.638697,-400.630424,-400.629479,-400.671605,9
23425,ON=C1CC2C(C#N)C12,4.2015,74.01,-0.2499,-0.0087,0.2412,0.112409,29.607,-416.74526,-416.737363,-416.736418,-416.778002,9
23426,ON=C1CN2C(C#C)C12,0.8738,76.1,-0.2329,-0.0066,0.2263,0.110867,30.869,-416.672816,-416.664684,-416.66374,-416.705613,9
23427,ON=C1CN2C(C#N)C12,2.8846,70.95,-0.2533,-0.0242,0.2291,0.100551,28.777,-432.777022,-432.769254,-432.76831,-432.809641,9
23428,ON=C1CC2C(C=O)C12,3.0269,75.05,-0.2388,-0.0289,0.2099,0.122821,30.628,-437.816351,-437.808109,-437.807164,-437.849627,9
23429,ON=C1CN2C(C=O)C12,1.6409,72.1,-0.2422,-0.0506,0.1916,0.110936,29.68,-453.84786,-453.839652,-453.838708,-453.881584,9
23430,ON=C1CC2C1N2C=O,3.5491,73.5,-0.2499,-0.0073,0.2426,0.110999,29.749,-453.863743,-453.855621,-453.854677,-453.896859,9
23431,CCC1C2CC(=NO)C12,1.1735,83.61,-0.2282,0.0153,0.2435,0.17,34.419,-403.081405,-403.072312,-403.071367,-403.115582,9
23432,CCC1C2N1CC2=NO,1.228,80.5,-0.2273,0.0022,0.2295,0.158347,33.526,-419.116669,-419.107744,-419.1068,-419.150576,9
23433,COC1C2CC(=NO)C12,1.292,76.75,-0.2258,0.0156,0.2414,0.146098,32.71,-438.996978,-438.988148,-438.987204,-439.030829,9
23434,OCC1C2CC(=NO)C12,1.6721,76.17,-0.2361,0.0068,0.2429,0.146904,32.972,-439.002237,-438.99347,-438.992526,-439.03616,9
23435,OCC1C2N1CC2=NO,1.3492,73.23,-0.2327,-0.0016,0.231,0.135081,32.13,-455.035851,-455.027174,-455.02623,-455.069645,9
23436,ON=C1CC2C=CCC12,0.7497,80.59,-0.241,0.0073,0.2483,0.148582,30.285,-401.908839,-401.901095,-401.900151,-401.941327,9
23437,ON=C1CC2N=COC12,1.2129,69.28,-0.2553,-0.0195,0.2359,0.113532,27.462,-453.896801,-453.889531,-453.888587,-453.929048,9
23438,ON=C1CN2C=NCC12,1.903,73.21,-0.2367,-0.0102,0.2265,0.12585,28.224,-434.004163,-433.996689,-433.995744,-434.0365,9
23439,ON=C1CC2CC=CC12,1.0404,81.4,-0.2381,0.004,0.2421,0.148468,30.369,-401.908501,-401.90073,-401.899785,-401.940993,9
23440,ON=C1CC2OC=NC12,1.7938,69.31,-0.2519,-0.0117,0.2402,0.113417,27.557,-453.896946,-453.889667,-453.888723,-453.929129,9
23441,ON=C1CN2CC=CC12,1.2118,77.98,-0.2236,-0.0015,0.2221,0.136779,29.391,-417.94082,-417.933216,-417.932272,-417.973089,9
23442,ON=C1CC2CCCC12,0.9869,82.62,-0.2395,0.0074,0.2469,0.172318,31.934,-403.113539,-403.105328,-403.104384,-403.14704,9
23443,ON=C1CC2CCOC12,1.8423,75.35,-0.2479,-0.0057,0.2421,0.148511,30.215,-439.03504,-439.027182,-439.026238,-439.067875,9
23444,ON=C1CC2COCC12,1.5603,75.59,-0.2426,0.0022,0.2447,0.148508,30.16,-439.035545,-439.027681,-439.026737,-439.068382,9
23445,ON=C1CC2OCCC12,0.7972,75.12,-0.2457,-0.001,0.2447,0.148376,30.363,-439.037868,-439.029986,-439.029042,-439.070639,9
23446,ON=C1CC2OCOC12,1.1885,68.22,-0.2564,-0.0167,0.2397,0.124501,28.611,-474.958657,-474.951049,-474.950105,-474.991316,9
23447,ON=C1CN2CCCC12,1.2186,78.96,-0.22,0.0029,0.2229,0.160756,30.989,-419.150005,-419.142035,-419.141091,-419.182734,9
23448,CC1C2C=CC(=NO)C12,1.1688,83.55,-0.2167,-0.0336,0.1831,0.148093,31.714,-401.911182,-401.903057,-401.902113,-401.943638,9
23449,CC1C2N1C=CC2=NO,1.2503,82.22,-0.2088,-0.0323,0.1765,0.136015,31.091,-417.955343,-417.947248,-417.946304,-417.98778,9
23450,CN1C2C=CC(=NO)C12,1.2152,79.79,-0.2314,-0.047,0.1844,0.136153,30.803,-417.940331,-417.93236,-417.931416,-417.972648,9
23451,ON=C1C=CC2C(O)C12,1.5075,76.53,-0.2184,-0.0435,0.1749,0.124441,30.408,-437.833833,-437.826042,-437.825098,-437.86598,9
23452,CC1C2CCC(=NO)C12,1.0866,82.69,-0.2257,0.0152,0.2409,0.171436,33.519,-403.115785,-403.107078,-403.106134,-403.149088,9
23453,CC1C2OCC(=NO)C12,0.8654,75.74,-0.2345,0.0031,0.2376,0.146927,32.097,-439.030298,-439.021713,-439.020769,-439.063698,9
23454,ON=C1CCC2C(O)C12,0.7952,75.5,-0.2255,0.0138,0.2393,0.148081,32.074,-439.041376,-439.033093,-439.032149,-439.074182,9
23455,ON=C1COC2C(O)C12,1.2341,68.37,-0.2354,-0.0001,0.2353,0.12367,30.493,-474.952667,-474.94461,-474.943666,-474.985429,9
23456,ON=C1C=CCC2CC12,1.3325,84.24,-0.2166,-0.0263,0.1902,0.149309,30.717,-401.918378,-401.910657,-401.909713,-401.950463,9
23457,ON=C1C=CCC2NC12,1.7522,80.93,-0.2193,-0.0282,0.1911,0.137959,29.831,-417.959369,-417.951801,-417.950857,-417.991378,9
23458,ON=C1C=CCC2OC12,1.9854,77.28,-0.2303,-0.0379,0.1923,0.125195,29.018,-437.843359,-437.835907,-437.834963,-437.875297,9
23459,ON=C1C=CCN2CC12,1.3491,80.94,-0.2196,-0.0349,0.1847,0.137377,29.848,-417.950192,-417.942606,-417.941661,-417.98217,9
23460,ON=C1C=CNC2CC12,2.9669,81.48,-0.1861,-0.0075,0.1785,0.138076,30.566,-417.969117,-417.961438,-417.960493,-418.001054,9
23461,ON=C1CC=CC2CC12,0.7545,81.42,-0.2253,0.0116,0.2368,0.148887,30.91,-401.913982,-401.90619,-401.905246,-401.946286,9
23462,ON=C1CC=CC2NC12,1.2387,77.79,-0.2282,0.0037,0.2319,0.137503,30.069,-417.953121,-417.945475,-417.94453,-417.985328,9
23463,ON=C1CC=CC2OC12,1.7993,73.82,-0.2387,-0.0103,0.2284,0.124771,29.237,-437.836359,-437.828827,-437.827883,-437.868525,9
23464,ON=C1CN=CN2CC12,1.7941,74.08,-0.2373,-0.0085,0.2288,0.125382,29.03,-434.00073,-433.993094,-433.99215,-434.033362,9
23465,ON=C1CCCC2CC12,1.1106,82.98,-0.2244,0.0175,0.242,0.172987,32.382,-403.116747,-403.108614,-403.10767,-403.149363,9
23466,ON=C1CCCC2NC12,1.5089,79.59,-0.2293,0.0125,0.2418,0.161714,31.49,-419.160062,-419.152088,-419.151144,-419.192561,9
23467,ON=C1CCCC2OC12,1.8673,75.85,-0.243,-0.0004,0.2426,0.14893,30.687,-439.044239,-439.03637,-439.035426,-439.076692,9
23468,ON=C1CCOC2CC12,0.5305,76.29,-0.2295,0.0072,0.2368,0.148473,30.982,-439.033551,-439.025634,-439.02469,-439.066082,9
23469,ON=C1CNCC2NC12,2.2024,76.19,-0.2181,0.0068,0.2249,0.150442,30.88,-435.194945,-435.18707,-435.186126,-435.227379,9
23470,ON=C1COCC2CC12,1.3752,75.92,-0.2351,0.0066,0.2418,0.148811,30.795,-439.029636,-439.021724,-439.02078,-439.062234,9
23471,ON=C1COCC2NC12,1.8643,72.7,-0.2399,0.0016,0.2415,0.137503,29.957,-455.071617,-455.063863,-455.062918,-455.104014,9
23472,ON=C1COCC2OC12,0.8509,68.99,-0.2545,-0.0113,0.2433,0.124679,29.173,-474.954759,-474.947098,-474.946154,-474.987122,9
23473,CC1CC2CC(=NO)C12,0.8819,82.75,-0.2384,0.0056,0.244,0.170357,33.587,-403.085702,-403.076951,-403.076006,-403.119376,9
23474,CC1CN2CC(=NO)C12,1.2262,79.11,-0.2224,-0.0034,0.219,0.158803,32.578,-419.117614,-419.108989,-419.108045,-419.151229,9
23475,CC1OC2CC(=NO)C12,1.1042,75.84,-0.2451,-0.0028,0.2424,0.146355,32.019,-439.01187,-439.003419,-439.002474,-439.045102,9
23476,CN1CC2CC(=NO)C12,1.3162,81.46,-0.2118,0.0066,0.2184,0.158405,32.778,-419.116983,-419.108294,-419.10735,-419.150452,9
23477,ON=C1CC2CC(O)C12,2.1257,76.08,-0.2358,0.0081,0.244,0.146739,32.375,-439.008257,-438.999731,-438.998787,-439.041856,9
23478,ON=C1CN2CC(O)C12,1.3743,71.67,-0.2333,-0.0153,0.218,0.135584,31.098,-455.042636,-455.034466,-455.033522,-455.075722,9
23479,ON=C1C2CC3CC1C23,1.1957,79.37,-0.2356,0.0107,0.2463,0.149093,29.176,-401.863798,-401.856588,-401.855643,-401.895355,9
23480,ON=C1C2CC3CC1N23,1.5279,75.77,-0.2288,-0.0045,0.2242,0.137585,28.258,-417.904149,-417.897045,-417.896101,-417.935666,9
23481,ON=C1C2CC3OC1C23,1.9305,72.43,-0.2395,-0.0065,0.233,0.124968,27.653,-437.780895,-437.773934,-437.77299,-437.812295,9
23482,ON=C1C2CN3CC1C23,0.6331,75.52,-0.2175,0.0013,0.2188,0.137439,28.231,-417.894067,-417.887014,-417.886069,-417.925515,9
23483,ON=C1CC2C3CC1C23,1.0439,78.43,-0.2356,0.0174,0.253,0.149515,29.237,-401.889632,-401.882484,-401.88154,-401.921059,9
23484,ON=C1CC2C3CC1N23,1.6099,74.81,-0.2375,0.0035,0.241,0.137876,28.365,-417.932905,-417.925836,-417.924892,-417.96434,9
23485,ON=C1CC2C3OC1C23,1.9815,71.27,-0.2315,0.0011,0.2326,0.125254,27.758,-437.803262,-437.796366,-437.795422,-437.834545,9
23486,ON=C1CN2C3CC1C23,1.1279,74.96,-0.2402,0.009,0.2492,0.137645,28.378,-417.925757,-417.918728,-417.917784,-417.957115,9
23487,ON=C1C2C3C1N=CN23,1.6104,68.96,-0.2432,-0.0278,0.2154,0.102025,26.038,-432.764303,-432.757704,-432.75676,-432.795285,9
23488,ON=C1C2C3C=CC1C23,1.3009,76.59,-0.2236,-0.0024,0.2212,0.125336,28.092,-400.671537,-400.664633,-400.663689,-400.7027,9
23489,ON=C1C2C3C=CC1N23,1.3589,73.16,-0.2207,-0.0198,0.2009,0.113753,27.132,-416.713479,-416.70669,-416.705746,-416.744593,9
23490,ON=C1C2C3C1CCN23,1.2144,75.26,-0.2299,0.0119,0.2418,0.137668,28.477,-417.925783,-417.918631,-417.917686,-417.957355,9
23491,ON=C1C2C3CCC1C23,1.4991,78.68,-0.2234,0.0243,0.2476,0.149426,29.464,-401.889888,-401.882565,-401.881621,-401.921577,9
23492,ON=C1C2C3CCC1N23,1.5087,75.31,-0.2261,0.0073,0.2334,0.137867,28.523,-417.933523,-417.926314,-417.92537,-417.96516,9
23493,ON=C1C2C3COC1C23,2.1449,72.05,-0.2307,0.0131,0.2438,0.125394,27.871,-437.804783,-437.797736,-437.796792,-437.836261,9
23494,ON=C1C2C3OCC1C23,1.8153,71.67,-0.2246,0.0176,0.2422,0.125187,27.937,-437.80489,-437.797841,-437.796897,-437.836381,9
23495,ON=C1C2CC3C2CC13,1.2305,79.3,-0.2356,0.0213,0.2569,0.149768,28.663,-401.870638,-401.863711,-401.862767,-401.90179,9
23496,ON=C1C2CC3C2OC13,1.8789,71.64,-0.2428,0.0031,0.2459,0.125572,27.289,-437.785948,-437.779229,-437.778285,-437.816999,9
23497,ON=C1C2CN3C2CC13,1.0263,75.58,-0.2317,0.0095,0.2411,0.138081,27.847,-417.90343,-417.896612,-417.895668,-417.934522,9
23498,ON=C1C2NC3C2NC13,1.5198,72.09,-0.2244,0.0025,0.2269,0.126963,27.232,-433.942439,-433.93576,-433.934816,-433.97346,9
23499,ON=C1C2NC3C2OC13,1.7182,68.3,-0.2367,-0.0062,0.2305,0.113917,26.673,-453.817134,-453.810524,-453.80958,-453.848124,9
23500,ON=C1C2OC3C2OC13,0.4008,64.43,-0.2461,-0.0172,0.2289,0.101221,25.879,-473.700217,-473.693726,-473.692782,-473.731173,9
23501,ON=C1CC2C3CC2C13,1.0205,80.66,-0.2341,0.0169,0.251,0.1495,28.76,-401.873887,-401.866864,-401.86592,-401.905208,9
23502,ON=C1CC2C3CN2C13,1.7569,77.3,-0.2313,0.0034,0.2347,0.137707,28.044,-417.900047,-417.893119,-417.892175,-417.931308,9
23503,ON=C1CC2C3OC2C13,1.5194,72.35,-0.2394,0.0042,0.2436,0.12483,27.731,-437.781874,-437.774991,-437.774046,-437.813149,9
23504,ON=C1CN2C3CC2C13,0.9817,77.08,-0.2346,0.0092,0.2438,0.137485,28.169,-417.902948,-417.895992,-417.895047,-417.934225,9
23505,ON=C1C=C2CC3C1N23,2.2249,80.24,-0.2092,-0.064,0.1452,0.113198,27.187,-416.661517,-416.654704,-416.65376,-416.692597,9
23506,ON=C1C=C2CC3C2C13,1.6038,84.45,-0.2054,-0.0615,0.1439,0.124598,28.186,-400.608317,-400.601379,-400.600435,-400.639463,9
23507,ON=C1C=C2CN3C2C13,0.6022,81.1,-0.2132,-0.0707,0.1425,0.112859,27.452,-416.640913,-416.634054,-416.63311,-416.672016,9
23508,ON=C1C=C2NC3C2C13,1.9602,80.87,-0.2093,-0.0738,0.1355,0.112592,27.751,-416.625896,-416.619011,-416.618067,-416.657016,9
23509,ON=C1CC2CC3C1N23,1.4751,75.41,-0.2283,0.0032,0.2314,0.137793,28.387,-417.935708,-417.928648,-417.927703,-417.967141,9
23510,ON=C1CC2CC3C2C13,1.2629,79.08,-0.2259,0.0169,0.2429,0.149454,29.246,-401.89235,-401.885212,-401.884268,-401.923777,9
23511,ON=C1CC2CN3C2C13,1.907,75.76,-0.2255,0.0007,0.2263,0.137806,28.306,-417.927626,-417.920637,-417.919693,-417.958939,9
23512,ON=C1CC2OC3C2C13,1.7953,71.61,-0.2238,0.012,0.2358,0.125057,27.853,-437.807467,-437.800566,-437.799622,-437.838734,9
23513,ON=C1CN2CC3C2C13,1.0415,75.57,-0.2221,0.0108,0.2329,0.137744,28.357,-417.921495,-417.914488,-417.913544,-417.952839,9
23514,ON=C1C2C3N4C3C1C24,0.9387,70.88,-0.2437,0.0016,0.2454,0.113921,25.949,-416.664392,-416.657961,-416.657017,-416.695252,9
23515,ON=C1C2C3C4C2C1N34,1.8984,72.03,-0.2387,-0.0021,0.2366,0.113637,26.115,-416.659308,-416.652848,-416.651904,-416.690159,9
23516,ON=C1C2C3C4C3C1C24,1.2622,75.47,-0.2372,0.0154,0.2525,0.125393,27.014,-400.621017,-400.614449,-400.613504,-400.651914,9
23517,ON=C1C2C3C4C3N2C14,1.8399,72.18,-0.2317,-0.004,0.2277,0.113753,26.067,-416.655838,-416.649395,-416.64845,-416.68667,9
23518,CC1C2C(C)C1C2=NO,1.5905,84.77,-0.2335,0.039,0.2725,0.169515,35.09,-403.04062,-403.031202,-403.030258,-403.074971,9
23519,CC1C2C(O)C1C2=NO,1.4534,77.56,-0.2377,0.0277,0.2654,0.146119,33.768,-438.972808,-438.963952,-438.963008,-439.005964,9
23520,CC1C2N(C)C1C2=NO,0.2948,81.65,-0.226,0.0241,0.2501,0.157472,34.242,-419.079505,-419.070518,-419.069573,-419.112798,9
23521,CN1C2C(O)C1C2=NO,1.6037,73.86,-0.2387,0.009,0.2477,0.134575,32.292,-455.008826,-455.000444,-454.9995,-455.041589,9
23522,ON=C1C2C(O)C1C2O,0.8133,68.52,-0.2552,0.0095,0.2647,0.122794,32.133,-474.908184,-474.899868,-474.898924,-474.940909,9
23523,CC1C2C=CC1C2=NO,1.1007,80.78,-0.2314,0.0024,0.2338,0.147465,31.761,-401.866719,-401.858681,-401.857737,-401.898968,9
23524,CN1C2C=CC1C2=NO,0.0656,77.14,-0.2235,-0.0022,0.2213,0.135291,31.144,-417.893232,-417.88527,-417.884326,-417.925435,9
23525,ON=C1C2C=CC1C2O,0.7892,73.24,-0.2427,0.0018,0.2445,0.124077,30.299,-437.795876,-437.788234,-437.78729,-437.827855,9
23526,CC1C2CCC1C2=NO,1.254,83.06,-0.2375,0.0232,0.2607,0.172053,32.839,-403.095714,-403.087391,-403.086447,-403.128309,9
23527,CC1C2COC1C2=NO,1.5858,76.42,-0.2396,0.0062,0.2458,0.147697,31.402,-439.008472,-439.000345,-438.999401,-439.040988,9
23528,CN1C2CCC1C2=NO,0.1945,79.75,-0.2224,0.0205,0.2429,0.159993,32.168,-419.125677,-419.117452,-419.116508,-419.158175,9
23529,ON=C1C2CCC1C2O,1.1857,75.27,-0.2493,0.0109,0.2603,0.148462,31.545,-439.020865,-439.01287,-439.011926,-439.053196,9
23530,ON=C1C2COC1C2O,1.227,68.72,-0.2378,0.0032,0.241,0.123945,30.218,-474.928667,-474.920821,-474.919876,-474.960912,9
23531,ON=C1C2CC2C1C#C,1.1846,78.92,-0.2359,0.0077,0.2436,0.122607,31.851,-400.636338,-400.628001,-400.627057,-400.669248,9
23532,ON=C1C2CC2C1C#N,4.0717,73.75,-0.2527,-0.0108,0.2419,0.112372,29.699,-416.743748,-416.735791,-416.734847,-416.776482,9
23533,ON=C1C2CN2C1C#C,1.014,75.93,-0.2365,-0.0056,0.231,0.110883,30.929,-416.671424,-416.663237,-416.662293,-416.704198,9
23534,ON=C1C2CN2C1C#N,3.3946,70.72,-0.2555,-0.0251,0.2304,0.100541,28.849,-432.776254,-432.768431,-432.767487,-432.808853,9
23535,ON=C1C2NC2C1C#C,2.2615,75.77,-0.236,0.0001,0.2361,0.110935,31.125,-416.66844,-416.660216,-416.659272,-416.701314,9
23536,ON=C1C2NC2C1C#N,5.3527,70.58,-0.2544,-0.0179,0.2365,0.100694,28.976,-432.775758,-432.767921,-432.766977,-432.808434,9
23537,ON=C1C2OC2C1C#C,1.8744,71.69,-0.2514,-0.011,0.2404,0.0982,30.293,-436.550743,-436.542635,-436.54169,-436.583592,9
23538,ON=C1C2OC2C1C#N,4.875,66.59,-0.2744,-0.0298,0.2446,0.087965,28.138,-452.656939,-452.649219,-452.648275,-452.689587,9
23539,ON=C1C2CC2C1C=O,2.1283,73.38,-0.2435,-0.0262,0.2174,0.122645,30.636,-437.815634,-437.807344,-437.8064,-437.848864,9
23540,ON=C1C2NC2C1C=O,3.8367,70.52,-0.2372,-0.0281,0.2091,0.111075,29.969,-453.84821,-453.839993,-453.839049,-453.881609,9
23541,ON=C1C2OC2C1C=O,2.8753,66.59,-0.2508,-0.0367,0.2141,0.098337,29.142,-473.730014,-473.721924,-473.72098,-473.763326,9
23542,ON=C1C2CN2C1C=O,1.2506,70.21,-0.2422,-0.0503,0.1919,0.110886,29.778,-453.846928,-453.838661,-453.837716,-453.88051,9
23543,CCC1C2CC2C1=NO,1.1172,83.15,-0.2304,0.0142,0.2446,0.170139,34.459,-403.080616,-403.071548,-403.070604,-403.114472,9
23544,CCC1C2NC2C1=NO,1.9723,79.74,-0.2307,0.0076,0.2383,0.158516,33.706,-419.115716,-419.106773,-419.105829,-419.149501,9
23545,CCC1C2OC2C1=NO,1.646,75.96,-0.2501,-0.0053,0.2448,0.145701,32.941,-438.997902,-438.989006,-438.988061,-439.031699,9
23546,CCC1N2CC2C1=NO,0.9691,79.82,-0.2297,0.0024,0.2321,0.158397,33.583,-419.118326,-419.109358,-419.108414,-419.152166,9
23547,CNC1C2NC2C1=NO,2.4416,77.28,-0.2143,0.0052,0.2195,0.14728,32.939,-435.152225,-435.143366,-435.142421,-435.186032,9
23548,COC1C2CC2C1=NO,0.8249,76.87,-0.2348,0.0073,0.2421,0.146254,32.796,-438.996399,-438.98755,-438.986606,-439.030112,9
23549,COC1C2NC2C1=NO,2.2015,73.6,-0.2316,0.0001,0.2317,0.134468,32.094,-455.026607,-455.017861,-455.016916,-455.060286,9
23550,COC1C2OC2C1=NO,2.5783,69.39,-0.2457,-0.01,0.2357,0.12172,31.283,-474.908553,-474.899914,-474.898969,-474.942211,9
23551,OCC1C2CC2C1=NO,2.1399,75.53,-0.2452,0.0013,0.2464,0.147314,32.623,-439.006756,-438.998279,-438.997335,-439.039714,9
23552,OCC1C2NC2C1=NO,3.0252,72.1,-0.2367,-0.0053,0.2314,0.135662,31.933,-455.041015,-455.032635,-455.031691,-455.073949,9
23553,OCC1C2OC2C1=NO,2.2252,68.63,-0.2561,-0.0172,0.2389,0.122736,31.287,-474.919857,-474.911403,-474.910458,-474.953199,9
23554,OCC1N2CC2C1=NO,1.802,72.58,-0.239,-0.0061,0.2329,0.135188,32.113,-455.038793,-455.030169,-455.029225,-455.072326,9
23555,ON=C1C2CC2C11CC1,1.2398,81.51,-0.2265,0.0138,0.2403,0.147169,31.818,-401.85971,-401.851565,-401.850621,-401.892264,9
23556,ON=C1C2CC2C11CN1,0.9787,77.99,-0.2318,0.0035,0.2353,0.136122,30.788,-417.901197,-417.893249,-417.892305,-417.933597,9
23557,ON=C1C2CC2C11CO1,2.0497,74.3,-0.2411,-0.004,0.2371,0.123176,30.066,-437.77949,-437.771649,-437.770705,-437.811855,9
23558,ON=C1C2CN2C11CC1,0.8559,78.25,-0.2278,0.0008,0.2285,0.135352,30.947,-417.897384,-417.889401,-417.888456,-417.929764,9
23559,ON=C1C2NC2C11CC1,2.0505,78.15,-0.2298,0.0048,0.2347,0.135527,31.099,-417.891676,-417.883638,-417.882694,-417.924181,9
23560,ON=C1C2NC2C11CN1,1.1675,74.49,-0.2369,-0.0053,0.2317,0.124439,30.096,-433.932674,-433.924821,-433.923877,-433.965047,9
23561,ON=C1C2NC2C11CO1,1.8692,70.76,-0.2419,-0.0125,0.2294,0.111478,29.39,-453.810749,-453.803002,-453.802058,-453.843079,9
23562,ON=C1C2OC2C11CC1,1.8688,73.95,-0.2442,-0.0056,0.2385,0.122784,30.329,-437.773484,-437.765544,-437.7646,-437.805968,9
23563,ON=C1C2OC2C11CN1,1.3129,70.36,-0.2448,-0.0156,0.2292,0.111664,29.328,-453.813824,-453.806067,-453.805123,-453.846177,9
23564,ON=C1C2OC2C11CO1,0.3313,66.71,-0.2565,-0.0223,0.2341,0.098758,28.598,-473.691709,-473.684068,-473.683124,-473.724,9
23565,ON=C1C2CC1C1CC21,1.2046,78.87,-0.2402,0.0208,0.261,0.149286,29.491,-401.861083,-401.853924,-401.85298,-401.892463,9
23566,ON=C1C2CC1C1NC21,2.6176,75.64,-0.2328,0.0258,0.2586,0.137673,28.781,-417.898693,-417.891648,-417.890704,-417.929987,9
23567,ON=C1C2CC1C1OC21,2.5002,71.35,-0.2427,0.0178,0.2605,0.124918,28.018,-437.781455,-437.774503,-437.773559,-437.812734,9
23568,ON=C1C2CC1N1CC21,0.9883,75.67,-0.2335,0.0079,0.2414,0.137413,28.638,-417.89744,-417.890398,-417.889453,-417.928764,9
23569,ON=C1C2NC1C1CC21,1.9868,74.9,-0.2424,0.0136,0.256,0.137805,28.777,-417.894771,-417.887718,-417.886774,-417.9261,9
23570,ON=C1C2NC1C1NC21,3.131,71.95,-0.2418,0.017,0.2588,0.126063,28.111,-433.931244,-433.92429,-433.923346,-433.962508,9
23571,ON=C1C2NC1C1OC21,2.1382,67.68,-0.2457,0.0084,0.2542,0.113326,27.35,-453.812825,-453.805967,-453.805023,-453.844061,9
23572,ON=C1C2OC1C1CC21,1.6176,71.0,-0.2432,0.0112,0.2544,0.124924,28.248,-437.774446,-437.767436,-437.766492,-437.80579,9
23573,ON=C1C2OC1C1NC21,2.2615,67.83,-0.2398,0.0149,0.2548,0.113242,27.538,-453.810398,-453.803503,-453.802558,-453.841657,9
23574,ON=C1C2OC1C1OC21,0.8927,63.65,-0.2486,0.0058,0.2544,0.100477,26.762,-473.691161,-473.684366,-473.683422,-473.722394,9
23575,CC1C2C3C(N13)C2=NO,1.2244,75.44,-0.2311,0.0125,0.2436,0.13554,30.388,-417.892802,-417.884992,-417.884047,-417.924975,9
23576,CC1C2C3C2C(=NO)C13,1.5489,78.99,-0.2241,0.0282,0.2523,0.147311,31.295,-401.855153,-401.847202,-401.846257,-401.887427,9
23577,CC1C2C3N2C1C3=NO,1.6696,75.71,-0.2306,0.0076,0.2382,0.135969,30.229,-417.902355,-417.89453,-417.893586,-417.934596,9
23578,CN1C2C3C2C(=NO)C13,0.9927,75.68,-0.2147,0.02,0.2347,0.135344,30.502,-417.883223,-417.875413,-417.874469,-417.915338,9
23579,ON=C1C2C3C2C1C3O,0.6164,72.52,-0.228,0.0248,0.2528,0.123825,29.992,-437.776845,-437.769198,-437.768254,-437.808839,9
23580,ON=C1C2C3C(O)C1N23,0.9616,68.64,-0.2406,-0.0058,0.2347,0.112722,28.751,-453.829153,-453.821738,-453.820794,-453.861038,9
23581,ON=C1C2CC3CC2C13,1.2604,79.91,-0.2338,0.0191,0.2529,0.149911,28.639,-401.868912,-401.861959,-401.861015,-401.900149,9
23582,ON=C1C2CC3CN2C13,1.8378,76.52,-0.2338,0.0035,0.2373,0.138047,27.848,-417.898516,-417.891674,-417.89073,-417.929698,9
23583,ON=C1C2CC3OC2C13,0.644,71.84,-0.2432,0.0061,0.2492,0.125643,27.269,-437.78875,-437.782025,-437.781081,-437.819866,9
23584,ON=C1C2CN3CC2C13,1.691,76.41,-0.2324,0.003,0.2355,0.138186,27.801,-417.893079,-417.886264,-417.88532,-417.92423,9
23585,ON=C1C2OC3CC2C13,1.8193,73.02,-0.2408,0.0038,0.2445,0.125447,27.364,-437.78348,-437.776716,-437.775771,-437.814613,9
23586,ON=C1C2C3CC1CC23,1.2211,78.39,-0.2298,0.02,0.2498,0.150651,28.576,-401.91832,-401.911439,-401.910495,-401.949417,9
23587,ON=C1C2C3CC1CN23,1.4428,74.78,-0.2364,0.0049,0.2412,0.138981,27.608,-417.955818,-417.949081,-417.948137,-417.986833,9
23588,ON=C1C2C3CC1OC23,1.5204,71.0,-0.2345,0.0059,0.2404,0.126327,27.171,-437.83054,-437.82389,-437.822945,-437.861497,9
23589,ON=C1C2C3OC1OC23,1.5627,63.38,-0.2474,-0.0063,0.2411,0.102043,25.66,-473.746036,-473.739635,-473.738691,-473.776863,9
23590,ON=C1C2CC2C2CC12,1.1132,79.4,-0.2293,0.0057,0.2351,0.149155,30.221,-401.886856,-401.879458,-401.878513,-401.91847,9
23591,ON=C1C2CC2C2NC12,1.883,76.18,-0.2327,-0.0009,0.2317,0.137754,29.354,-417.928339,-417.921107,-417.920162,-417.959812,9
23592,ON=C1C2CC2C2OC12,1.8098,72.32,-0.2437,-0.0138,0.2299,0.125064,28.541,-437.81154,-437.804411,-437.803467,-437.842972,9
23593,ON=C1C2CC2N2CC12,0.9151,75.97,-0.2363,-0.0059,0.2304,0.137206,29.351,-417.919853,-417.912577,-417.911633,-417.951397,9
23594,ON=C1C2NC2C2NC12,2.7638,72.99,-0.2291,-0.0075,0.2217,0.126039,28.597,-433.960804,-433.95367,-433.952726,-433.992257,9
23595,ON=C1C2NC2C2OC12,3.173,69.04,-0.2434,-0.0196,0.2238,0.113352,27.768,-453.843781,-453.836753,-453.835809,-453.875192,9
23596,ON=C1C2OC2C2OC12,3.2123,65.03,-0.2637,-0.031,0.2327,0.100661,26.905,-473.72637,-473.719465,-473.718521,-473.75773,9
23597,ON=C1CC2C3CC3C12,0.991,78.95,-0.2412,0.0042,0.2454,0.147893,30.3,-401.849255,-401.841713,-401.840769,-401.881249,9
23598,ON=C1CC2C3CN3C12,1.8332,75.84,-0.2292,-0.0118,0.2174,0.13629,29.358,-417.885563,-417.878174,-417.87723,-417.917421,9
23599,ON=C1CC2C3NC3C12,2.2934,75.9,-0.2303,0.0108,0.2412,0.136426,29.525,-417.888469,-417.881068,-417.880123,-417.920328,9
23600,ON=C1CC2C3OC3C12,2.07,71.96,-0.2421,0.0033,0.2454,0.123648,28.737,-437.772727,-437.765419,-437.764474,-437.804584,9
23601,ON=C1CN2C3CC3C12,1.1245,75.6,-0.226,-0.0049,0.2211,0.136349,29.268,-417.883199,-417.875834,-417.874889,-417.91506,9
23602,ON=C1CCC1C1CC1,0.763,83.81,-0.2393,0.0088,0.2481,0.170157,33.995,-403.082544,-403.073451,-403.072507,-403.11714,9
23603,ON=C1CCC1C1CO1,1.247,76.36,-0.2479,-0.0001,0.2477,0.146184,32.242,-439.004656,-438.995797,-438.994853,-439.039249,9
23604,ON=C1CCC1N1CC1,0.741,79.64,-0.2266,-0.0012,0.2254,0.158542,32.931,-419.116433,-419.107603,-419.106659,-419.15049,9
23605,ON=C1CNC1C1CC1,1.017,80.52,-0.2287,0.0036,0.2324,0.158911,33.226,-419.120348,-419.111441,-419.110497,-419.154538,9
23606,ON=C1CNC1C1CN1,2.8504,76.26,-0.2376,-0.0033,0.2343,0.148202,31.897,-435.162406,-435.153787,-435.152843,-435.196237,9
23607,ON=C1CNC1C1CO1,2.5495,72.69,-0.2364,0.0004,0.2368,0.135083,31.287,-455.040844,-455.032246,-455.031302,-455.074858,9
23608,ON=C1COC1C1CC1,1.1533,76.95,-0.2467,-0.002,0.2447,0.146347,32.251,-439.001273,-438.99249,-438.991546,-439.035459,9
23609,ON=C1COC1C1CN1,1.6423,72.51,-0.2463,-0.0087,0.2375,0.135452,31.029,-455.041472,-455.032946,-455.032002,-455.075322,9
23610,ON=C1COC1C1CO1,1.2826,68.97,-0.2512,-0.0046,0.2465,0.122588,30.269,-474.921861,-474.913475,-474.912531,-474.955497,9
23611,C1CC1C(=NO)C2CC2,0.8418,83.75,-0.2233,0.0135,0.2368,0.170481,34.546,-403.080747,-403.071595,-403.07065,-403.115274,9
23612,ON=C(C1CC1)C1CN1,1.5861,79.69,-0.2308,0.0016,0.2324,0.159222,33.496,-419.118491,-419.109475,-419.108531,-419.153173,9
23613,ON=C(C1CN1)C1CN1,1.8696,77.07,-0.236,-0.0123,0.2237,0.14824,32.464,-435.158444,-435.149631,-435.148687,-435.192702,9
23614,[O-]N=C(C1C[NH2+]1)C1CO1,2.5514,78.64,-0.2179,-0.0976,0.1203,0.133843,33.01,-455.040158,-455.03074,-455.029796,-455.075437,9
23615,ON=C1C2C3C2C2C3C12,1.34,75.37,-0.2296,0.0118,0.2414,0.125741,27.219,-400.656736,-400.650201,-400.649257,-400.687478,9
23616,ON=C1C2C3C2N2C3C12,1.53,71.7,-0.2377,-0.0047,0.233,0.114053,26.248,-416.696131,-416.689719,-416.688775,-416.726822,9
23617,CC(=NO)CC(F)(F)F,1.7803,57.82,-0.2571,-0.0028,0.2542,0.106601,32.853,-585.422908,-585.413465,-585.412521,-585.458904,9
23618,FC1=CC(=N)C=CO1,2.9692,60.9,-0.2294,-0.03,0.1994,0.084996,23.134,-422.648062,-422.641994,-422.641049,-422.678385,8
23619,FC1=CC(=N)N=CN1,5.3184,61.05,-0.2173,-0.0245,0.1929,0.085569,23.774,-418.83807,-418.831721,-418.830777,-418.868697,8
23620,FC1=CC(=N)N=CO1,2.6177,56.59,-0.2454,-0.0425,0.2029,0.073261,22.124,-438.708103,-438.702138,-438.701194,-438.738472,8
23621,c1c[nH]c(cc1=O)F,5.8522,59.52,-0.2242,-0.019,0.2052,0.085053,23.815,-422.679993,-422.673749,-422.672804,-422.710402,8
23622,c1coc(cc1=O)F,3.2703,55.15,-0.2454,-0.0422,0.2032,0.072606,22.239,-442.545613,-442.53967,-442.538726,-442.575884,8
23623,c1c(=O)ncoc1F,3.8483,50.92,-0.2656,-0.0543,0.2113,0.060739,21.268,-458.603589,-458.597729,-458.596784,-458.63397,8
23624,FC1=NC(=N)C=CN1,5.369,60.58,-0.2215,-0.0224,0.1991,0.085898,23.588,-418.847108,-418.840846,-418.839902,-418.877634,8
23625,FC1=NC(=N)C=CO1,2.8942,56.13,-0.252,-0.0388,0.2132,0.073504,21.959,-438.713803,-438.707889,-438.706945,-438.744113,8
23626,FC1=NC(=N)N=CN1,6.4715,56.19,-0.2436,-0.0415,0.2021,0.074036,22.476,-434.899072,-434.892905,-434.891961,-434.929885,8
23627,FC1=NC(=N)N=CO1,4.0707,51.9,-0.274,-0.0575,0.2165,0.061611,20.962,-454.767921,-454.762103,-454.761159,-454.798376,8
23628,c1coc(nc1=O)F,4.7406,50.51,-0.2677,-0.0559,0.2118,0.061007,21.092,-458.608473,-458.60266,-458.601716,-458.638804,8
23629,c1nc(=O)nc(o1)F,4.7063,46.29,-0.2883,-0.0704,0.2179,0.049066,20.133,-474.664497,-474.658737,-474.657793,-474.695145,8
23630,FC1=CC(=N)NC=N1,3.986,61.0,-0.2228,-0.044,0.1788,0.086105,23.107,-418.849168,-418.843123,-418.842179,-418.87944,8
23631,FC1=CC(=N)OC=C1,3.169,61.77,-0.2207,-0.0486,0.1721,0.084318,23.58,-422.655017,-422.64884,-422.647895,-422.685456,8
23632,FC1=CC(=N)OC=N1,1.9007,57.1,-0.2433,-0.0629,0.1804,0.072968,22.264,-438.717814,-438.711837,-438.710893,-438.748151,8
23633,c1c[nH]c(=O)cc1F,4.0736,60.02,-0.2253,-0.0397,0.1857,0.08545,23.273,-422.696977,-422.690931,-422.689987,-422.727227,8
23634,c1c(=O)[nH]cnc1F,2.8495,55.34,-0.2516,-0.0532,0.1983,0.074157,21.851,-438.757706,-438.751875,-438.750931,-438.787861,8
23635,c1coc(=O)cc1F,3.829,56.25,-0.247,-0.0603,0.1867,0.07222,22.518,-442.560089,-442.554095,-442.553151,-442.590405,8
23636,c1c(ncoc1=O)F,1.7071,51.68,-0.2729,-0.0746,0.1984,0.06081,21.28,-458.622291,-458.616467,-458.615522,-458.65254,8
23637,FC1=NC(=N)NC=C1,4.2705,60.91,-0.2187,-0.0486,0.1701,0.086211,23.157,-418.855207,-418.849123,-418.848179,-418.885595,8
23638,FC1=NC(=N)NC=N1,3.4093,55.71,-0.2468,-0.0614,0.1855,0.074973,21.671,-434.915822,-434.909969,-434.909025,-434.946077,8
23639,FC1=NC(=N)OC=C1,5.0086,57.01,-0.2466,-0.067,0.1795,0.072653,22.446,-438.714111,-438.70806,-438.707116,-438.744677,8
23640,FC1=NC(=N)OC=N1,3.8726,52.13,-0.2736,-0.0813,0.1923,0.061265,21.172,-454.775252,-454.76939,-454.768445,-454.805695,8
23641,c1c[nH]c(=O)nc1F,6.016,55.34,-0.2511,-0.0578,0.1933,0.073943,22.048,-438.757157,-438.751263,-438.750319,-438.787422,8
23642,c1[nH]c(=O)nc(n1)F,4.9839,50.42,-0.2841,-0.0717,0.2124,0.062567,20.679,-454.816162,-454.810464,-454.80952,-454.846346,8
23643,c1coc(=O)nc1F,5.2414,51.59,-0.2773,-0.0787,0.1986,0.060537,21.428,-458.619586,-458.613697,-458.612752,-458.650026,8
23644,c1nc(nc(=O)o1)F,3.3672,46.87,-0.3115,-0.0934,0.2181,0.049085,20.246,-474.680042,-474.674305,-474.67336,-474.710405,8
23645,Cc1cccc(c1)F,1.4813,70.78,-0.238,-0.0067,0.2314,0.119424,26.206,-370.705773,-370.698796,-370.697852,-370.737591,8
23646,Cc1cccc(n1)F,2.7632,66.68,-0.2501,-0.028,0.2222,0.107962,25.034,-386.763952,-386.757222,-386.756277,-386.795206,8
23647,Cc1ccnc(c1)F,3.482,66.18,-0.2554,-0.0253,0.2301,0.107978,24.979,-386.762176,-386.755341,-386.754397,-386.794262,8
23648,Cc1ccnc(n1)F,3.7198,61.85,-0.2639,-0.048,0.2159,0.096395,23.859,-402.818302,-402.811682,-402.810738,-402.849736,8
23649,Cc1cc(cnc1)F,2.3185,66.71,-0.2515,-0.0303,0.2211,0.107942,25.073,-386.75135,-386.744562,-386.743618,-386.782744,8
23650,Cc1cncc(n1)F,1.5476,63.02,-0.2623,-0.0546,0.2077,0.096094,24.075,-402.806329,-402.799721,-402.798777,-402.837486,8
23651,Cc1cc(ccn1)F,0.577,66.57,-0.2576,-0.0172,0.2403,0.107841,25.104,-386.75682,-386.75001,-386.749065,-386.788436,8
23652,Cc1nccc(n1)F,1.3517,62.06,-0.2627,-0.0395,0.2232,0.096202,24.026,-402.817019,-402.810357,-402.809413,-402.848533,8
23653,Cc1cc(ncn1)F,2.4483,61.76,-0.2668,-0.0367,0.23,0.096399,23.936,-402.816226,-402.809601,-402.808657,-402.847557,8
23654,Cc1ncnc(n1)F,1.7946,57.07,-0.2838,-0.0597,0.2241,0.084638,22.857,-418.874186,-418.867593,-418.866649,-418.906518,8
23655,c1cnc(cc1N)F,4.7609,63.5,-0.2336,-0.0086,0.225,0.097535,24.888,-402.81654,-402.810182,-402.809238,-402.846848,8
23656,c1cc(cc(c1)F)N,2.5205,68.15,-0.2065,0.0048,0.2113,0.108812,26.128,-386.757035,-386.750478,-386.749534,-386.787461,8
23657,c1cc(nc(c1)F)N,3.1363,64.25,-0.2158,-0.0129,0.203,0.097508,24.851,-402.821967,-402.815645,-402.814701,-402.852242,8
23658,c1c(cncc1F)N,3.4371,64.34,-0.2188,-0.0196,0.1992,0.097218,25.01,-402.802117,-402.795701,-402.794756,-402.832486,8
23659,c1c(nc(cn1)F)N,2.9481,60.84,-0.228,-0.0396,0.1884,0.085551,23.964,-418.864251,-418.858015,-418.857071,-418.894508,8
23660,c1cnc(nc1N)F,4.9146,59.24,-0.2432,-0.025,0.2182,0.086024,23.778,-418.880429,-418.874174,-418.87323,-418.910734,8
23661,c1cnc(cc1F)N,1.6172,64.09,-0.2201,-0.0101,0.21,0.09746,24.882,-402.814884,-402.80854,-402.807596,-402.845188,8
23662,c1cnc(nc1F)N,1.4198,59.6,-0.2338,-0.0258,0.208,0.085959,23.849,-418.881269,-418.875003,-418.874058,-418.911587,8
23663,c1c(ncnc1F)N,3.9676,59.19,-0.2452,-0.02,0.2253,0.086018,23.827,-418.87764,-418.871377,-418.870433,-418.907952,8
23664,c1nc(nc(n1)F)N,3.5127,54.44,-0.265,-0.037,0.228,0.074454,22.708,-434.942747,-434.936448,-434.935504,-434.973364,8
23665,c1cc(cc(c1)F)O,0.8274,63.28,-0.2259,-0.0029,0.223,0.096489,24.718,-406.634605,-406.628349,-406.627405,-406.664857,8
23666,c1cc(cc(c1)F)F,1.2548,59.14,-0.2475,-0.0136,0.2339,0.084066,23.027,-430.657847,-430.651945,-430.651,-430.687955,8
23667,c1c(cncc1F)O,2.8841,59.55,-0.2388,-0.0282,0.2107,0.084869,23.601,-422.678225,-422.672105,-422.671161,-422.708427,8
23668,c1c(cncc1F)F,1.0083,55.31,-0.261,-0.0399,0.2211,0.07252,21.873,-446.700606,-446.694853,-446.693908,-446.730653,8
23669,c1cnc(cc1O)F,3.0751,58.8,-0.2572,-0.0187,0.2385,0.085298,23.274,-422.692506,-422.686495,-422.685551,-422.722632,8
23670,c1cnc(cc1F)O,0.7288,59.17,-0.2444,-0.021,0.2234,0.085481,23.08,-422.696556,-422.690613,-422.689669,-422.726638,8
23671,c1cnc(cc1F)F,1.9115,54.8,-0.2704,-0.0322,0.2383,0.072729,21.727,-446.713423,-446.707709,-446.706765,-446.743449,8
23672,c1c(ncnc1F)O,2.0283,54.47,-0.2746,-0.034,0.2406,0.074169,21.764,-438.75686,-438.751104,-438.75016,-438.786867,8
23673,c1c(ncnc1F)F,0.9724,50.29,-0.2919,-0.0473,0.2447,0.061327,20.489,-462.771586,-462.766039,-462.765095,-462.801548,8
23674,c1cc(nc(c1)F)O,1.5287,59.28,-0.2375,-0.0238,0.2137,0.085529,23.039,-422.703019,-422.697096,-422.696152,-422.733075,8
23675,c1cc(nc(c1)F)F,3.3585,54.92,-0.26,-0.0357,0.2243,0.072805,21.651,-446.720144,-446.714459,-446.713515,-446.75014,8
23676,c1c(nc(cn1)F)O,1.0391,55.9,-0.2513,-0.0519,0.1994,0.073578,22.093,-438.743488,-438.737677,-438.736733,-438.773508,8
23677,c1c(nc(cn1)F)F,1.1173,51.49,-0.2747,-0.0651,0.2096,0.060907,20.673,-462.759686,-462.754119,-462.753175,-462.789643,8
23678,c1cnc(nc1O)F,2.5468,54.52,-0.2693,-0.0392,0.2301,0.074216,21.676,-438.759329,-438.753602,-438.752658,-438.78931,8
23679,c1cnc(nc1F)O,2.7408,54.62,-0.2647,-0.0406,0.2241,0.074182,21.713,-438.75726,-438.751526,-438.750582,-438.78725,8
23680,c1cnc(nc1F)F,3.0388,50.35,-0.2873,-0.0537,0.2336,0.061369,20.406,-462.773897,-462.768376,-462.767432,-462.803836,8
23681,c1nc(nc(n1)F)O,1.0952,49.74,-0.295,-0.0555,0.2396,0.06283,20.415,-454.815631,-454.810069,-454.809125,-454.845564,8
23682,c1nc(nc(n1)F)F,1.1925,45.68,-0.3091,-0.0704,0.2387,0.049929,19.19,-478.83006,-478.824692,-478.823748,-478.859952,8
23683,FC1=CC=CC(=N)O1,2.5127,62.33,-0.2183,-0.0475,0.1708,0.08438,23.447,-422.658546,-422.652396,-422.651451,-422.688968,8
23684,c1cc(=O)[nH]c(c1)F,3.1807,60.33,-0.2222,-0.0391,0.183,0.085295,23.291,-422.69612,-422.690067,-422.689123,-422.726373,8
23685,c1cc(=O)oc(c1)F,4.0865,57.01,-0.2407,-0.0616,0.1791,0.072162,22.502,-442.563622,-442.557619,-442.556675,-442.593941,8
23686,FC1=CC=NC(=N)N1,3.0707,61.53,-0.2172,-0.0485,0.1687,0.085823,23.271,-418.845745,-418.839613,-418.838669,-418.876196,8
23687,FC1=CC=NC(=N)O1,3.6891,58.06,-0.2428,-0.0678,0.1751,0.072302,22.581,-438.709267,-438.703154,-438.702209,-438.739902,8
23688,c1cnc(=O)oc1F,4.5784,52.82,-0.2691,-0.0814,0.1876,0.05994,21.896,-458.615665,-458.609576,-458.608632,-458.646267,8
23689,FC1=CN=CC(=N)N1,0.9904,62.61,-0.2138,-0.0546,0.1592,0.085545,23.463,-418.832387,-418.826249,-418.825305,-418.862742,8
23690,FC1=CN=CC(=N)O1,1.4725,58.61,-0.2373,-0.0726,0.1647,0.072473,22.465,-438.698536,-438.692499,-438.691555,-438.728947,8
23691,c1c(=O)[nH]c(cn1)F,2.7364,56.98,-0.2381,-0.0643,0.1737,0.073353,22.342,-438.73507,-438.729135,-438.728191,-438.765278,8
23692,c1c(=O)oc(cn1)F,2.2027,53.64,-0.2582,-0.0889,0.1693,0.060201,21.528,-458.600639,-458.594766,-458.593821,-458.630915,8
23693,FC1=NC=CC(=N)N1,1.6329,60.66,-0.2273,-0.0386,0.1888,0.08609,23.127,-418.850888,-418.844832,-418.843888,-418.881167,8
23694,FC1=NC=CC(=N)O1,0.4995,56.98,-0.2474,-0.0589,0.1884,0.07307,22.157,-438.720434,-438.714471,-438.713527,-438.750765,8
23695,c1cnc([nH]c1=O)F,1.0023,55.08,-0.2541,-0.0506,0.2035,0.074087,21.909,-438.758027,-438.752181,-438.751237,-438.788183,8
23696,c1cnc(oc1=O)F,2.3958,51.72,-0.2737,-0.0744,0.1994,0.060836,21.23,-458.623936,-458.618107,-458.617163,-458.654188,8
23697,FC1=NC=NC(=N)N1,1.1888,55.87,-0.2483,-0.0586,0.1897,0.074698,21.837,-434.912058,-434.906151,-434.905206,-434.942376,8
23698,FC1=NC=NC(=N)O1,1.806,52.55,-0.2755,-0.0795,0.196,0.061082,21.254,-454.773734,-454.767816,-454.766872,-454.804256,8
23699,FC1=NC=NC(=O)O1,2.664,49.14,-0.2974,-0.0925,0.2049,0.04765,22.411,-474.686144,-474.679187,-474.678243,-474.719004,8
23700,Cc1ccc(cc1)F,1.6026,70.83,-0.2327,-0.0069,0.2258,0.119338,26.218,-370.705172,-370.698123,-370.697179,-370.737726,8
23701,Cc1ccc(nc1)F,3.318,66.47,-0.2491,-0.0297,0.2194,0.108085,24.96,-386.76071,-386.753954,-386.75301,-386.792042,8
23702,Cc1cnc(cn1)F,1.7943,62.96,-0.2623,-0.0557,0.2066,0.096076,24.076,-402.80538,-402.798752,-402.797808,-402.836621,8
23703,Cc1cnc(nc1)F,3.9833,61.8,-0.2638,-0.0505,0.2132,0.096378,23.846,-402.813808,-402.807059,-402.806115,-402.846798,8
23704,Cc1ccc(cn1)F,1.8387,66.87,-0.2474,-0.0298,0.2176,0.107754,25.149,-386.753116,-386.746287,-386.745342,-386.784752,8
23705,Cc1ncc(cn1)F,0.3389,62.51,-0.252,-0.0484,0.2036,0.095849,24.233,-402.802895,-402.796121,-402.795177,-402.835041,8
23706,Cc1cnc(cn1)F,1.7943,62.96,-0.2623,-0.0557,0.2066,0.096076,24.076,-402.80538,-402.798752,-402.797808,-402.836621,8
23707,c1cc(ccc1N)F,2.7119,68.11,-0.1994,-0.0039,0.1955,0.108737,26.102,-386.754361,-386.747754,-386.74681,-386.784852,8
23708,c1cc(ncc1N)F,4.1883,63.97,-0.2135,-0.0259,0.1876,0.097284,24.889,-402.809186,-402.802757,-402.801813,-402.839599,8
23709,c1c(ncc(n1)F)N,3.1182,60.69,-0.2243,-0.0485,0.1758,0.085514,23.901,-418.860531,-418.8543,-418.853356,-418.890806,8
23710,c1c(cnc(n1)F)N,4.9987,59.61,-0.2294,-0.0472,0.1822,0.085622,23.798,-418.861774,-418.855478,-418.854534,-418.892159,8
23711,c1cc(ncc1F)N,2.5861,64.34,-0.2114,-0.0232,0.1882,0.097355,24.895,-402.809032,-402.802666,-402.801722,-402.839351,8
23712,c1c(cnc(n1)N)F,1.3176,60.01,-0.2254,-0.0409,0.1845,0.085723,23.955,-418.864381,-418.858122,-418.857178,-418.894669,8
23713,c1cc(ccc1O)F,1.8824,63.32,-0.2174,-0.0109,0.2065,0.096324,24.819,-406.632582,-406.626269,-406.625325,-406.66287,8
23714,c1cc(ccc1F)F,0.0,59.16,-0.2396,-0.0203,0.2192,0.084008,23.041,-430.656668,-430.650749,-430.649804,-430.686779,8
23715,c1cc(ncc1O)F,4.054,59.3,-0.2327,-0.0336,0.1991,0.084836,23.625,-422.6859,-422.679748,-422.678804,-422.716127,8
23716,c1cc(ncc1F)O,0.5959,59.45,-0.2326,-0.033,0.1996,0.085318,23.195,-422.691216,-422.685236,-422.684292,-422.721305,8
23717,c1cc(ncc1F)F,2.216,55.08,-0.2567,-0.0437,0.213,0.072602,21.795,-446.709135,-446.703401,-446.702457,-446.739158,8
23718,c1c(ncc(n1)F)O,1.9966,55.86,-0.247,-0.0592,0.1878,0.073455,22.183,-438.740947,-438.73511,-438.734166,-438.770982,8
23719,c1c(ncc(n1)F)F,0.0,51.45,-0.2722,-0.0708,0.2015,0.060824,20.724,-462.757974,-462.752396,-462.751452,-462.787936,8
23720,c1c(cnc(n1)F)O,3.9423,54.93,-0.2523,-0.0556,0.1967,0.073255,22.438,-438.737735,-438.731754,-438.73081,-438.767897,8
23721,c1c(cnc(n1)O)F,1.561,55.02,-0.2535,-0.0544,0.1991,0.073761,22.026,-438.741151,-438.735329,-438.734384,-438.771199,8
23722,c1c(cnc(n1)F)F,2.2765,50.76,-0.2763,-0.0665,0.2098,0.061003,20.654,-462.759068,-462.753481,-462.752537,-462.789048,8
23723,FC1=CNC(=N)C=N1,1.6529,62.86,-0.2063,-0.0667,0.1396,0.08554,23.529,-418.830987,-418.824836,-418.823892,-418.861364,8
23724,FC1=CNC(=N)N=C1,2.9856,61.88,-0.209,-0.0626,0.1464,0.085662,23.5,-418.832567,-418.826356,-418.825412,-418.863124,8
23725,c1cc(=O)[nH]cc1F,2.7441,60.5,-0.2174,-0.0501,0.1673,0.085296,23.378,-422.687683,-422.681603,-422.680659,-422.717948,8
23726,c1c(ncc(=O)[nH]1)F,3.1688,57.11,-0.2316,-0.0755,0.1561,0.073428,22.343,-438.734676,-438.728756,-438.727812,-438.764861,8
23727,c1c(cnc(=O)[nH]1)F,4.7398,56.22,-0.2387,-0.0716,0.1671,0.073433,22.351,-438.734862,-438.728878,-438.727934,-438.76522,8
23728,FC1=COC(=N)C=C1,1.7906,62.18,-0.2171,-0.0583,0.1588,0.084211,23.661,-422.64568,-422.639473,-422.638528,-422.676146,8
23729,FC1=COC(=N)C=N1,1.9234,58.5,-0.2339,-0.0838,0.1502,0.072406,22.577,-438.693486,-438.687441,-438.686497,-438.72391,8
23730,FC1=COC(=N)N=C1,2.9085,57.73,-0.2368,-0.082,0.1548,0.07244,22.584,-438.692145,-438.686006,-438.685062,-438.722977,8
23731,c1cc(=O)occ1F,3.1891,56.7,-0.24,-0.0717,0.1683,0.072064,22.615,-442.549352,-442.543333,-442.542389,-442.579677,8
23732,c1c(=O)occ(n1)F,1.7159,53.31,-0.256,-0.0994,0.1566,0.060185,21.573,-458.594439,-458.588582,-458.587638,-458.624703,8
23733,c1c(coc(=O)n1)F,4.2055,52.47,-0.2643,-0.0938,0.1705,0.059985,21.767,-458.595735,-458.589749,-458.588804,-458.626329,8
23734,Cc1ccccc1F,1.0278,70.63,-0.2363,-0.0028,0.2335,0.119688,26.108,-370.706479,-370.699627,-370.698682,-370.737528,8
23735,Cc1cccnc1F,2.9467,66.32,-0.2499,-0.0251,0.2248,0.108319,24.858,-386.762025,-386.755372,-386.754428,-386.792938,8
23736,Cc1ccncc1F,2.3412,66.28,-0.2538,-0.0257,0.2281,0.108144,24.968,-386.752809,-386.746076,-386.745132,-386.783901,8
23737,Cc1cnccc1F,1.2461,66.25,-0.2578,-0.0172,0.2406,0.108266,24.918,-386.754998,-386.748303,-386.747358,-386.785961,8
23738,Cc1cncnc1F,2.3275,61.63,-0.266,-0.0378,0.2282,0.096767,23.793,-402.813357,-402.80682,-402.805876,-402.844235,8
23739,Cc1c(cccn1)F,1.3737,66.83,-0.2485,-0.0253,0.2232,0.107901,25.098,-386.754771,-386.748023,-386.747079,-386.785906,8
23740,Cc1c(nccn1)F,1.0615,62.89,-0.2625,-0.0511,0.2114,0.096235,23.997,-402.80713,-402.800572,-402.799627,-402.838083,8
23741,Cc1c(cncn1)F,1.439,62.12,-0.2551,-0.0445,0.2106,0.096222,24.084,-402.803939,-402.797267,-402.796323,-402.835209,8
23742,c1ccc(c(c1)N)F,1.5553,68.05,-0.204,0.0048,0.2088,0.10894,26.018,-386.755728,-386.749183,-386.748238,-386.786086,8
23743,c1cc(c(nc1)F)N,3.452,64.09,-0.2155,-0.017,0.1985,0.097551,24.787,-402.811618,-402.805268,-402.804324,-402.84188,8
23744,c1cncc(c1N)F,3.5215,63.64,-0.2284,-0.008,0.2204,0.097566,24.869,-402.805093,-402.798712,-402.797768,-402.83537,8
23745,c1cncc(c1F)N,2.2288,63.9,-0.2184,-0.0128,0.2056,0.097434,24.86,-402.803351,-402.796939,-402.795995,-402.833682,8
23746,c1c(c(ncn1)F)N,3.3623,59.63,-0.2318,-0.0322,0.1996,0.085891,23.766,-418.862046,-418.855791,-418.854847,-418.892311,8
23747,c1cc(c(nc1)N)F,1.0325,64.36,-0.214,-0.0149,0.1991,0.09749,24.886,-402.811286,-402.804933,-402.803989,-402.841536,8
23748,c1cnc(c(n1)N)F,1.9012,60.65,-0.2267,-0.0384,0.1883,0.085729,23.883,-418.864429,-418.858219,-418.857275,-418.894622,8
23749,c1c(c(ncn1)N)F,2.8303,59.5,-0.2384,-0.0253,0.2131,0.085897,23.961,-418.863985,-418.857673,-418.856729,-418.894278,8
23750,c1ccc(c(c1)O)F,0.6542,63.12,-0.2242,-0.0029,0.2213,0.096709,24.555,-406.633595,-406.627378,-406.626434,-406.663749,8
23751,c1ccc(c(c1)F)F,2.1211,59.24,-0.245,-0.0123,0.2326,0.08412,23.035,-430.651947,-430.64599,-430.645046,-430.682054,8
23752,c1cc(c(nc1)F)O,1.6829,59.07,-0.2374,-0.0261,0.2113,0.085355,23.263,-422.688923,-422.682912,-422.681967,-422.71898,8
23753,c1cc(c(nc1)O)F,1.6347,59.63,-0.2356,-0.025,0.2105,0.085413,23.152,-422.689163,-422.683168,-422.682224,-422.719245,8
23754,c1cc(c(nc1)F)F,3.0354,55.2,-0.2587,-0.0367,0.2221,0.072751,21.749,-446.706029,-446.700271,-446.699327,-446.736051,8
23755,c1cncc(c1O)F,1.7196,58.81,-0.2532,-0.018,0.2351,0.085374,23.24,-422.681099,-422.675063,-422.674119,-422.711191,8
23756,c1cncc(c1F)O,2.1644,59.06,-0.241,-0.0217,0.2193,0.085149,23.425,-422.679561,-422.673468,-422.672524,-422.709693,8
23757,c1cncc(c1F)F,1.1562,55.13,-0.2673,-0.0313,0.236,0.072672,21.812,-446.697571,-446.691773,-446.690829,-446.727628,8
23758,c1c(c(ncn1)O)F,1.0266,55.03,-0.2626,-0.0386,0.224,0.073935,21.983,-438.739759,-438.733906,-438.732961,-438.769805,8
23759,c1c(c(ncn1)F)F,1.0658,50.79,-0.278,-0.0527,0.2252,0.061156,20.676,-462.754284,-462.748643,-462.747699,-462.784286,8
23760,c1cnc(c(n1)O)F,2.387,55.93,-0.2499,-0.0499,0.2001,0.073641,22.088,-438.740544,-438.734708,-438.733764,-438.770568,8
23761,c1cnc(c(n1)F)F,2.0479,51.48,-0.2742,-0.0633,0.2109,0.060982,20.682,-462.756414,-462.750814,-462.74987,-462.786381,8
23762,FC1=CC=CNC1=N,3.2971,66.03,-0.1954,-0.0313,0.164,0.097817,24.341,-402.78862,-402.78239,-402.781446,-402.818915,8
23763,c1cc(c(=O)[nH]c1)F,4.8183,60.54,-0.219,-0.0395,0.1795,0.085572,23.222,-422.690097,-422.684041,-422.683096,-422.72031,8
23764,FC1=CC=COC1=N,3.8306,62.24,-0.2178,-0.0487,0.169,0.084458,23.483,-422.64868,-422.642516,-422.641571,-422.679067,8
23765,c1cc(c(=O)oc1)F,4.7724,56.72,-0.2401,-0.0625,0.1776,0.072341,22.435,-442.55187,-442.545877,-442.544933,-442.582136,8
23766,FC1=CN=CNC1=N,1.5653,61.03,-0.2217,-0.0422,0.1795,0.086444,23.017,-418.843035,-418.836982,-418.836038,-418.873261,8
23767,c1c(c(=O)[nH]cn1)F,3.2049,55.85,-0.2463,-0.0517,0.1946,0.074074,22.002,-438.7429,-438.736997,-438.736052,-438.773063,8
23768,FC1=CN=COC1=N,2.1669,57.44,-0.243,-0.0613,0.1816,0.072942,22.357,-438.704439,-438.698412,-438.697468,-438.734773,8
23769,c1c(c(=O)ocn1)F,2.6092,52.03,-0.2676,-0.076,0.1916,0.060752,21.371,-458.606402,-458.600526,-458.599582,-458.636641,8
23770,FC1=NC=CNC1=N,3.2342,61.75,-0.213,-0.05,0.1629,0.086111,23.302,-418.841661,-418.835587,-418.834642,-418.871908,8
23771,c1cnc(c(=O)[nH]1)F,4.9009,56.45,-0.2367,-0.0592,0.1775,0.073838,22.194,-438.741301,-438.735398,-438.734454,-438.771458,8
23772,FC1=NC=COC1=N,3.6347,57.71,-0.2394,-0.0685,0.1708,0.072786,22.391,-438.701415,-438.695408,-438.694464,-438.731784,8
23773,c1coc(=O)c(n1)F,3.7232,52.48,-0.261,-0.0843,0.1767,0.060615,21.399,-458.601676,-458.595837,-458.594893,-458.631905,8
23774,FC1=CNC=CC1=N,5.7887,66.01,-0.1961,-0.008,0.1882,0.097635,24.823,-402.776537,-402.770109,-402.769164,-402.806985,8
23775,c1c[nH]cc(c1=O)F,7.0692,60.26,-0.2209,-0.0208,0.2,0.085393,23.723,-422.672687,-422.666465,-422.665521,-422.703033,8
23776,FC1=CNC=NC1=N,6.3859,61.72,-0.2145,-0.0203,0.1941,0.085899,23.666,-418.83137,-418.825096,-418.824152,-418.861855,8
23777,FC1=COC=CC1=N,2.8977,61.14,-0.2281,-0.0327,0.1954,0.085184,23.19,-422.640315,-422.634236,-422.633292,-422.67058,8
23778,c1cocc(c1=O)F,4.3309,55.68,-0.2498,-0.0481,0.2017,0.072686,22.352,-442.533754,-442.527764,-442.52682,-442.56402,8
23779,FC1=COC=NC1=N,3.5703,56.95,-0.245,-0.0413,0.2037,0.073317,22.241,-438.697132,-438.691135,-438.690191,-438.727484,8
23780,c1c(c(=O)nco1)F,4.8754,51.3,-0.268,-0.059,0.2089,0.060844,21.382,-458.59138,-458.585487,-458.584543,-458.621726,8
23781,Cc1cnc(nn1)F,3.8137,58.51,-0.2505,-0.0834,0.1672,0.083636,23.33,-418.825333,-418.818752,-418.817808,-418.85673,8
23782,Cc1ncc(nn1)F,2.4035,58.73,-0.2482,-0.0823,0.1659,0.083467,23.519,-418.821894,-418.815334,-418.81439,-418.853013,8
23783,c1c(cnnc1F)N,6.2667,59.98,-0.2357,-0.0393,0.1964,0.084892,24.332,-418.829038,-418.822704,-418.82176,-418.859363,8
23784,c1c(nnc(n1)F)N,4.8206,56.32,-0.2461,-0.0775,0.1686,0.073091,23.134,-434.880064,-434.873905,-434.872961,-434.910369,8
23785,c1c(cnnc1F)N,6.2666,59.98,-0.2357,-0.0393,0.1964,0.084892,24.332,-418.829038,-418.822704,-418.82176,-418.859363,8
23786,c1c(nc(nn1)F)N,5.9256,56.02,-0.2426,-0.058,0.1846,0.073035,23.405,-434.891029,-434.884628,-434.883684,-434.921642,8
23787,c1c(nc(nn1)F)N,5.9256,56.02,-0.2426,-0.058,0.1846,0.073035,23.405,-434.891029,-434.884628,-434.883684,-434.921642,8
23788,c1c(nnc(n1)F)N,4.8184,56.32,-0.2461,-0.0775,0.1686,0.073088,23.135,-434.880066,-434.873907,-434.872963,-434.91037,8
23789,FC1=CC(=N)C=NN1,3.0347,62.14,-0.217,-0.041,0.176,0.085349,23.829,-418.806954,-418.800639,-418.799695,-418.837486,8
23790,FC1=CC(=N)C=NO1,0.719,58.08,-0.2487,-0.0673,0.1814,0.072146,22.609,-438.65428,-438.648211,-438.647267,-438.68471,8
23791,FC1=CC(=N)N=NN1,3.8983,58.5,-0.234,-0.0667,0.1673,0.07245,23.329,-434.831863,-434.825488,-434.824544,-434.862822,8
23792,FC1=CC(=N)N=NO1,3.6775,51.75,-0.2696,-0.0459,0.2237,0.053543,28.504,-454.800757,-454.790953,-454.790008,-454.840268,8
23793,FC1=CC(=N)NN=C1,1.8814,61.71,-0.2202,-0.0594,0.1608,0.085424,23.576,-418.812339,-418.80617,-418.805225,-418.842719,8
23794,FC1=CC(=N)NN=N1,1.9587,57.86,-0.2444,-0.0832,0.1612,0.073116,22.587,-434.840291,-434.834274,-434.833329,-434.870602,8
23795,FC1=CC(=N)ON=C1,2.1188,57.95,-0.2484,-0.0821,0.1663,0.071671,22.956,-438.658635,-438.652465,-438.651521,-438.689185,8
23796,FC1=CC(=N)ON=N1,0.9918,54.51,-0.2693,-0.1097,0.1596,0.05902,22.446,-454.691967,-454.68582,-454.684875,-454.722557,8
23797,c1c(=O)cnoc1F,1.283,52.36,-0.2647,-0.0784,0.1863,0.059678,21.782,-458.550204,-458.544253,-458.543309,-458.580563,8
23798,FC1=CC(=O)N=NO1,3.0545,46.06,-0.2818,-0.0726,0.2092,0.041998,27.134,-474.700245,-474.690613,-474.689669,-474.740443,8
23799,c1c(cn[nH]c1=O)F,2.2867,56.01,-0.2503,-0.0691,0.1811,0.073566,22.239,-438.719817,-438.713897,-438.712953,-438.75003,8
23800,FC1=CC(=O)NN=N1,0.1837,52.25,-0.2747,-0.093,0.1817,0.061158,21.335,-454.746596,-454.740799,-454.739855,-454.776767,8
23801,c1c(cnoc1=O)F,3.9222,52.32,-0.281,-0.0942,0.1868,0.059613,21.88,-458.560134,-458.554164,-458.55322,-458.590517,8
23802,FC1=CC(=O)ON=N1,2.6909,48.85,-0.2956,-0.121,0.1746,0.046973,21.32,-474.591955,-474.586021,-474.585077,-474.622367,8
23803,FC1=CC=NNC1=N,2.4367,61.96,-0.2186,-0.0539,0.1647,0.085679,23.409,-418.810377,-418.804231,-418.803287,-418.840717,8
23804,c1cn[nH]c(=O)c1F,3.2687,56.23,-0.2459,-0.0649,0.181,0.073794,22.125,-438.716554,-438.710633,-438.709689,-438.746738,8
23805,FC1=CC=NOC1=N,2.9323,58.2,-0.2488,-0.0778,0.171,0.071941,22.771,-438.657238,-438.651096,-438.650152,-438.687747,8
23806,c1cnoc(=O)c1F,4.7386,52.55,-0.2772,-0.0916,0.1857,0.05984,21.752,-458.556856,-458.550897,-458.549953,-458.587195,8
23807,c1c(c(cnn1)F)O,3.903,55.07,-0.2409,-0.0407,0.2001,0.072784,22.603,-438.694859,-438.688856,-438.687911,-438.724997,8
23808,c1c(c(cnn1)F)F,2.0794,51.3,-0.2523,-0.0547,0.1976,0.060188,21.093,-462.710604,-462.704867,-462.703923,-462.740681,8
23809,FC1=CN=NNC1=N,1.4004,58.17,-0.2442,-0.0742,0.17,0.073225,22.599,-434.832526,-434.826467,-434.825523,-434.862857,8
23810,c1c(c(=O)[nH]nn1)F,0.8728,52.55,-0.2734,-0.0855,0.188,0.061256,21.377,-454.737069,-454.731217,-454.730272,-454.767265,8
23811,FC1=CN=NOC1=N,1.5011,54.96,-0.2721,-0.1023,0.1698,0.059034,22.631,-454.686929,-454.680665,-454.679721,-454.71763,8
23812,c1c(c(=O)onn1)F,3.4026,49.25,-0.2959,-0.1154,0.1804,0.046905,21.602,-474.584811,-474.578739,-474.577794,-474.615307,8
23813,FC1=CNN=CC1=N,4.2246,63.04,-0.2113,-0.0355,0.1759,0.085684,23.695,-418.800718,-418.79446,-418.793516,-418.831148,8
23814,FC1=CNN=NC1=N,5.0804,59.2,-0.2302,-0.0592,0.171,0.072967,23.074,-434.825781,-434.819548,-434.818604,-434.856393,8
23815,FC1=CON=CC1=N,1.1002,58.62,-0.2455,-0.0661,0.1793,0.072267,22.634,-438.642949,-438.636876,-438.635931,-438.673333,8
23816,c1c(=O)c(con1)F,2.3205,52.92,-0.267,-0.081,0.186,0.059838,21.793,-458.537149,-458.531185,-458.530241,-458.567477,8
23817,FC1=CON=NC1=N,1.4673,55.97,-0.2564,-0.0917,0.1647,0.058769,22.923,-454.677321,-454.671018,-454.670074,-454.708069,8
23818,FC1=CON=NC1=O,1.9393,47.97,-0.2605,-0.095,0.1655,0.041167,27.652,-474.648119,-474.63824,-474.637296,-474.688973,8
23819,FC1=NC(=N)C=NN1,3.2725,56.98,-0.2444,-0.0541,0.1902,0.073928,22.547,-434.87396,-434.867819,-434.866875,-434.904545,8
23820,FC1=NC(=N)C=NO1,0.1064,53.06,-0.2809,-0.0775,0.2033,0.060646,21.441,-454.72184,-454.715909,-454.714964,-454.752315,8
23821,FC1=NC(=N)N=NO1,2.9314,46.92,-0.297,-0.0523,0.2447,0.042091,27.736,-470.873097,-470.863294,-470.86235,-470.912945,8
23822,FC1=NC(=N)NN=C1,2.0856,57.23,-0.2381,-0.0807,0.1573,0.074008,22.309,-434.875071,-434.869064,-434.86812,-434.905509,8
23823,FC1=NC(=N)NN=N1,1.2035,52.97,-0.2675,-0.1032,0.1642,0.061837,21.238,-450.902794,-450.896949,-450.896005,-450.933129,8
23824,FC1=NC(=N)ON=C1,3.0208,53.38,-0.272,-0.1043,0.1677,0.059882,21.883,-454.713443,-454.707377,-454.706433,-454.744297,8
23825,FC1=NC(=N)ON=N1,1.1866,49.62,-0.2958,-0.1308,0.1649,0.047305,21.294,-470.744654,-470.738604,-470.73766,-470.775727,8
23826,c1c(=O)nc(on1)F,2.0836,47.53,-0.2857,-0.0952,0.1905,0.048095,20.62,-474.61317,-474.607336,-474.606392,-474.643671,8
23827,FC1=NC(=O)N=NO1,1.2666,42.05,-0.3196,-0.0499,0.2697,0.031652,25.421,-490.78148,-490.772175,-490.771231,-490.820861,8
23828,c1c(nc(=O)[nH]n1)F,3.8054,51.67,-0.2745,-0.0908,0.1837,0.061819,21.164,-454.776823,-454.771024,-454.77008,-454.807087,8
23829,c1(=O)[nH]nnc(n1)F,2.3315,47.63,-0.2859,-0.1149,0.171,0.049502,20.214,-470.802514,-470.796833,-470.795888,-470.832762,8
23830,c1c(nc(=O)on1)F,4.1882,47.91,-0.3,-0.1167,0.1833,0.047833,20.824,-474.61587,-474.61,-474.609056,-474.646444,8
23831,c1(nc(=O)onn1)F,2.0358,44.2,-0.3096,-0.1434,0.1662,0.035271,20.219,-490.645791,-490.639942,-490.638997,-490.676498,8
23832,FC1=NC=NNC1=N,0.7382,57.12,-0.2359,-0.0736,0.1623,0.074264,22.275,-434.871231,-434.865255,-434.864311,-434.901515,8
23833,c1nc(c(=O)[nH]n1)F,2.4156,51.8,-0.2656,-0.0832,0.1824,0.062127,21.117,-454.770829,-454.765048,-454.764104,-454.800972,8
23834,FC1=NC=NOC1=N,1.0485,53.37,-0.2732,-0.0961,0.1771,0.060354,21.672,-454.713207,-454.707207,-454.706263,-454.743747,8
23835,c1nc(c(=O)on1)F,2.5355,47.96,-0.2916,-0.112,0.1796,0.048221,20.712,-474.610059,-474.604238,-474.603294,-474.640387,8
23836,c1cc(nnc1O)F,3.1384,55.3,-0.2534,-0.0625,0.1909,0.072903,22.388,-438.712026,-438.706161,-438.705217,-438.742064,8
23837,c1cc(nnc1F)F,4.2827,51.02,-0.2618,-0.0743,0.1875,0.060107,21.078,-462.727007,-462.721363,-462.720419,-462.75699,8
23838,FC1=NNC(=N)C=C1,0.4342,61.43,-0.2172,-0.0641,0.153,0.085335,23.701,-418.814493,-418.80829,-418.807346,-418.844908,8
23839,FC1=NNC(=N)C=N1,1.2995,57.62,-0.2304,-0.0913,0.1391,0.073679,22.534,-434.862871,-434.856829,-434.855885,-434.893296,8
23840,FC1=NNC(=N)N=C1,1.4828,57.51,-0.2303,-0.091,0.1393,0.073552,22.638,-434.862316,-434.8562,-434.855256,-434.892999,8
23841,c1cc(n[nH]c1=O)F,2.0179,55.77,-0.2447,-0.0755,0.1692,0.073496,22.329,-438.720766,-438.71484,-438.713896,-438.750963,8
23842,c1c(=O)[nH]nc(n1)F,0.537,51.95,-0.2609,-0.1006,0.1603,0.061672,21.287,-454.765739,-454.759957,-454.759013,-454.795892,8
23843,c1c(n[nH]c(=O)n1)F,2.7194,51.9,-0.2645,-0.1006,0.1639,0.061467,21.411,-454.764147,-454.758298,-454.757354,-454.794478,8
23844,FC1=NNC=CC1=N,4.4329,62.23,-0.2143,-0.034,0.1803,0.085898,23.651,-418.812364,-418.806161,-418.805217,-418.842699,8
23845,FC1=NOC(=N)C=C1,2.5569,57.76,-0.2497,-0.0863,0.1634,0.071773,22.919,-438.660349,-438.6542,-438.653255,-438.69089,8
23846,FC1=NOC(=N)C=N1,1.1044,53.59,-0.27,-0.111,0.159,0.060068,21.797,-454.70735,-454.701343,-454.700398,-454.737918,8
23847,FC1=NOC(=N)N=C1,2.1297,53.75,-0.2688,-0.1124,0.1563,0.059641,22.022,-454.701034,-454.694915,-454.693971,-454.732265,8
23848,c1cc(=O)onc1F,4.4018,52.05,-0.279,-0.1008,0.1782,0.059651,21.887,-458.559961,-458.554006,-458.553062,-458.590317,8
23849,c1c(=O)onc(n1)F,2.2243,48.11,-0.2879,-0.1279,0.16,0.047864,20.816,-474.603688,-474.597871,-474.596927,-474.634054,8
23850,c1c(noc(=O)n1)F,3.8771,48.1,-0.2963,-0.1267,0.1696,0.047555,21.005,-474.601802,-474.595891,-474.594947,-474.632547,8
23851,FC1=NOC=CC1=N,1.8221,57.7,-0.2514,-0.0629,0.1885,0.072605,22.478,-438.653996,-438.648013,-438.647069,-438.68425,8
23852,c1conc(c1=O)F,3.6649,52.3,-0.2685,-0.0775,0.191,0.060067,21.673,-458.545467,-458.539565,-458.53862,-458.575726,8
23853,FC1=NOC=NC1=N,2.6336,53.25,-0.2781,-0.0716,0.2064,0.060814,21.463,-454.712138,-454.706232,-454.705288,-454.742534,8
23854,c1nc(=O)c(no1)F,2.9309,47.71,-0.2844,-0.091,0.1934,0.048327,20.648,-474.603125,-474.59732,-474.596376,-474.633506,8
23855,FC1=NON=CC1=N,1.4443,54.65,-0.2779,-0.0913,0.1866,0.059784,21.984,-454.663499,-454.657535,-454.656591,-454.693809,8
23856,c1c(=O)c(non1)F,1.1637,49.46,-0.2839,-0.111,0.1729,0.047236,21.166,-474.550503,-474.544632,-474.543688,-474.580801,8
23857,FC1=NON=NC1=N,1.2014,51.51,-0.2919,-0.1098,0.1821,0.046706,21.858,-470.693355,-470.687257,-470.686313,-470.724071,8
23858,c1(=O)c(nonn1)F,0.8374,46.19,-0.2891,-0.1306,0.1584,0.033974,21.297,-490.580575,-490.574503,-490.573559,-490.611321,8
23859,CC(=O)CC(F)(F)F,3.9291,47.59,-0.2634,-0.0283,0.2351,0.089305,28.236,-530.132772,-530.124436,-530.123491,-530.167412,8
23860,C(C(=O)N)C(F)(F)F,2.4865,44.0,-0.2621,0.0136,0.2757,0.079913,27.412,-546.206985,-546.199222,-546.198278,-546.240045,8
23861,CC(C)CC(F)(F)F,2.0521,57.35,-0.3335,0.0783,0.4117,0.137297,31.617,-495.392111,-495.383329,-495.382385,-495.426141,8
23862,CC(O)CC(F)(F)F,2.9133,50.45,-0.2779,0.061,0.3389,0.113536,30.515,-531.315969,-531.307397,-531.306453,-531.349591,8
23863,CN(C)CC(F)(F)F,2.3904,54.73,-0.226,0.0753,0.3012,0.125782,30.49,-511.417726,-511.409076,-511.408132,-511.451642,8
23864,CC(C)(C)C(F)(F)F,2.0279,56.64,-0.337,0.0811,0.418,0.13639,32.893,-495.395501,-495.386615,-495.385671,-495.42844,8
23865,C(C(F)(F)F)(F)(F)F,0.0,27.49,-0.3848,0.0954,0.4802,0.029437,23.119,-675.265273,-675.258505,-675.257561,-675.297105,8
23866,CC(C)(C(F)(F)F)N,0.899,53.21,-0.2555,0.0766,0.3321,0.125618,32.393,-511.441709,-511.432971,-511.432027,-511.474486,8
23867,CC(C)(C(F)(F)F)O,3.0964,50.01,-0.2853,0.0583,0.3436,0.11221,31.994,-531.318565,-531.309702,-531.308758,-531.351696,8
23868,CC(C#C)C(F)(F)F,1.8383,52.2,-0.2788,0.0373,0.3162,0.089897,29.079,-492.945028,-492.936895,-492.935951,-492.977842,8
23869,CC(C#N)C(F)(F)F,3.495,47.56,-0.3407,0.0145,0.3552,0.079501,27.092,-509.049881,-509.04207,-509.041126,-509.082585,8
23870,NC(C#C)C(F)(F)F,0.6619,48.58,-0.2659,0.0274,0.2934,0.079151,28.515,-508.985782,-508.977821,-508.976877,-509.018364,8
23871,NC(C#N)C(F)(F)F,3.5219,44.0,-0.29,0.0041,0.2941,0.06868,26.601,-525.089355,-525.081705,-525.080761,-525.121823,8
23872,OC(C#C)C(F)(F)F,1.7209,45.21,-0.2895,0.013,0.3025,0.066377,27.695,-528.863071,-528.85523,-528.854286,-528.89565,8
23873,OC(C#N)C(F)(F)F,2.0789,40.76,-0.3327,-0.0105,0.3222,0.055896,25.742,-544.965185,-544.957689,-544.956745,-544.99759,8
23874,C#CC(=O)C(F)(F)F,2.8436,43.95,-0.2995,-0.095,0.2045,0.042811,25.11,-527.669235,-527.661803,-527.660859,-527.702214,8
23875,C(#N)C(=O)C(F)(F)F,1.2972,39.07,-0.3347,-0.1289,0.2058,0.032052,23.438,-543.763269,-543.75609,-543.755146,-543.79615,8
23876,C(=O)C(=O)C(F)(F)F,2.0609,38.13,-0.2807,-0.1283,0.1524,0.042392,24.434,-564.836135,-564.828582,-564.827637,-564.869553,8
23877,OC(C=O)C(F)(F)F,1.8053,40.7,-0.299,-0.0617,0.2373,0.066602,26.135,-566.046119,-566.038572,-566.037627,-566.078624,8
23878,CC(C=O)C(F)(F)F,1.9131,47.54,-0.2686,-0.0414,0.2272,0.089749,28.08,-530.122663,-530.114458,-530.113514,-530.156174,8
23879,CN=C(C(F)(F)F)N,3.6707,49.62,-0.2527,0.0029,0.2556,0.090891,29.186,-526.287383,-526.279059,-526.278115,-526.320888,8
23880,C(C(=O)C(F)(F)F)O,3.5023,40.99,-0.2799,-0.0516,0.2283,0.065931,26.997,-566.03606,-566.02789,-566.026945,-566.071016,8
23881,CCC(=O)C(F)(F)F,2.4519,47.54,-0.2773,-0.0492,0.2282,0.089678,28.219,-530.123843,-530.115485,-530.114541,-530.158279,8
23882,CNC(=N)C(F)(F)F,2.0278,49.04,-0.2438,0.0054,0.2492,0.091821,28.416,-526.290798,-526.282555,-526.28161,-526.324295,8
23883,COC(=O)C(F)(F)F,2.6833,41.1,-0.3025,-0.0261,0.2764,0.066905,26.053,-566.062177,-566.054193,-566.053249,-566.096295,8
23884,NC(CO)C(F)(F)F,3.1473,46.73,-0.2519,0.0585,0.3104,0.10312,29.963,-547.355022,-547.346524,-547.34558,-547.388302,8
23885,OCC(O)C(F)(F)F,1.186,43.07,-0.274,0.0573,0.3313,0.090655,28.989,-567.234782,-567.226629,-567.225685,-567.267724,8
23886,CC(CO)C(F)(F)F,2.0268,50.1,-0.2792,0.0663,0.3455,0.113783,30.547,-531.312959,-531.304253,-531.303309,-531.346637,8
23887,CCC(C)C(F)(F)F,2.1065,57.01,-0.336,0.0818,0.4177,0.137359,31.754,-495.392319,-495.383432,-495.382488,-495.426172,8
23888,CCC(N)C(F)(F)F,0.9193,53.59,-0.2572,0.0788,0.336,0.126621,31.242,-511.437536,-511.428809,-511.427865,-511.471093,8
23889,CCC(O)C(F)(F)F,1.7687,50.22,-0.2903,0.0696,0.3599,0.113789,30.454,-531.315374,-531.306787,-531.305843,-531.348852,8
23890,CNC(C)C(F)(F)F,2.6062,53.97,-0.2322,0.0767,0.3089,0.125968,31.147,-511.426416,-511.417621,-511.416677,-511.460099,8
23891,COC(C)C(F)(F)F,1.9443,50.84,-0.2707,0.0813,0.352,0.113313,30.178,-531.304411,-531.295729,-531.294785,-531.338148,8
23892,CC#CCC(F)(F)F,2.1741,55.07,-0.2606,0.0428,0.3034,0.090145,28.546,-492.955478,-492.946898,-492.945954,-492.991414,8
23893,C#CC#CC(F)(F)F,2.5912,56.01,-0.2826,-0.0517,0.2309,0.043048,25.863,-490.503111,-490.495639,-490.494694,-490.535664,8
23894,C(#CC(F)(F)F)C#N,1.7366,49.25,-0.3307,-0.0819,0.2488,0.033003,23.497,-506.597032,-506.590006,-506.589062,-506.629335,8
23895,C(=O)C#CC(F)(F)F,1.725,46.69,-0.2961,-0.0972,0.199,0.043102,24.512,-527.665598,-527.657917,-527.656973,-527.700447,8
23896,C#CCCC(F)(F)F,1.4388,52.52,-0.2732,0.0455,0.3188,0.090254,28.463,-492.946832,-492.938726,-492.937782,-492.980379,8
23897,C(CC(F)(F)F)C#N,1.953,47.82,-0.3356,0.0229,0.3585,0.079986,26.364,-509.053422,-509.045691,-509.044747,-509.086772,8
23898,C(CC(F)(F)F)C=O,1.4635,48.18,-0.2655,-0.0353,0.2302,0.090114,27.265,-530.123573,-530.115474,-530.114529,-530.157746,8
23899,C(C(F)(F)F)NC=O,3.1476,44.97,-0.2693,0.0135,0.2828,0.080149,26.304,-546.193927,-546.186195,-546.185251,-546.227408,8
23900,FC(F)(F)COC=N,3.0951,46.14,-0.2809,0.0094,0.2903,0.079516,26.208,-546.158059,-546.150343,-546.149399,-546.191361,8
23901,C(C(F)(F)F)OC=O,3.3312,41.7,-0.2971,-0.0116,0.2855,0.067219,25.231,-566.060538,-566.052982,-566.052038,-566.093713,8
23902,C(C#CC(F)(F)F)O,3.8806,48.37,-0.2834,-0.0077,0.2757,0.066669,27.172,-528.85574,-528.847473,-528.846529,-528.890587,8
23903,CCC#CC(F)(F)F,3.3213,55.53,-0.289,0.0132,0.3022,0.09051,28.378,-492.943469,-492.935081,-492.934137,-492.978068,8
23904,C(CC(F)(F)F)CO,3.1045,50.74,-0.2747,0.0699,0.3446,0.114243,29.744,-531.311262,-531.302619,-531.301675,-531.345626,8
23905,CCCCC(F)(F)F,2.2105,57.81,-0.3339,0.0832,0.417,0.137765,31.009,-495.391977,-495.383147,-495.382203,-495.426375,8
23906,CCNCC(F)(F)F,2.7148,54.73,-0.2367,0.0714,0.3081,0.126529,30.328,-511.426036,-511.41736,-511.416415,-511.460379,8
23907,CCOCC(F)(F)F,2.8113,51.84,-0.2742,0.0743,0.3485,0.113487,29.387,-531.303127,-531.294457,-531.293513,-531.337752,8
23908,COCCC(F)(F)F,1.9432,51.37,-0.2657,0.083,0.3487,0.11385,29.28,-531.30323,-531.294587,-531.293643,-531.337684,8
23909,CC1(CC1)C(F)(F)F,2.1259,53.66,-0.2988,0.0915,0.3903,0.114662,28.848,-494.172009,-494.16424,-494.163296,-494.204231,8
23910,CC1(CN1)C(F)(F)F,3.1179,50.32,-0.2644,0.0685,0.3329,0.103344,27.928,-510.209955,-510.202341,-510.201397,-510.242061,8
23911,CC1(CO1)C(F)(F)F,2.3378,46.77,-0.2884,0.0756,0.364,0.090405,27.271,-530.091226,-530.083646,-530.082702,-530.123438,8
23912,C1CC1(C(F)(F)F)N,1.0427,50.18,-0.26,0.087,0.3469,0.103886,28.342,-510.217337,-510.209776,-510.208832,-510.249259,8
23913,C1CC1(C(F)(F)F)O,1.808,46.82,-0.2793,0.0728,0.3521,0.090871,27.639,-530.092821,-530.085375,-530.08443,-530.12469,8
23914,OC1CC1C(F)(F)F,1.7678,46.87,-0.2586,0.0702,0.3287,0.09149,27.085,-530.088964,-530.081637,-530.080693,-530.120898,8
23915,CC1CC1C(F)(F)F,2.209,54.0,-0.2964,0.0779,0.3743,0.114996,28.436,-494.168657,-494.16088,-494.159936,-494.201229,8
23916,CC1NC1C(F)(F)F,2.956,50.86,-0.2694,0.0601,0.3295,0.103556,27.615,-510.207599,-510.199893,-510.198949,-510.240359,8
23917,CC1OC1C(F)(F)F,2.2977,47.28,-0.2883,0.0712,0.3595,0.09072,26.876,-530.087946,-530.080345,-530.079401,-530.120645,8
23918,CN1CC1C(F)(F)F,1.2894,51.0,-0.2458,0.0851,0.3309,0.10319,27.464,-510.196408,-510.188808,-510.187864,-510.22864,8
23919,C1CC1CC(F)(F)F,2.0686,53.89,-0.2927,0.0895,0.3822,0.115399,27.778,-494.167503,-494.159866,-494.158921,-494.200318,8
23920,FC(F)(F)CC1CN1,2.6054,50.59,-0.2549,0.0725,0.3273,0.104165,26.794,-510.206322,-510.198854,-510.197909,-510.238973,8
23921,FC(F)(F)CC1CO1,3.0165,47.2,-0.2807,0.083,0.3637,0.091163,26.114,-530.087367,-530.079898,-530.078953,-530.120376,8
23922,C1CN1CC(F)(F)F,2.6076,51.17,-0.2513,0.0793,0.3306,0.103555,26.716,-510.197311,-510.189853,-510.188909,-510.22989,8
23923,C1CC(C1)C(F)(F)F,2.1985,53.65,-0.3185,0.0809,0.3994,0.116107,26.845,-494.170733,-494.163382,-494.162438,-494.203105,8
23924,FC(F)(F)C1CCN1,1.3451,49.89,-0.2395,0.0774,0.3169,0.104952,25.999,-510.208554,-510.201404,-510.20046,-510.240575,8
23925,FC(F)(F)C1CCO1,2.6748,46.49,-0.2692,0.0618,0.3309,0.092242,25.087,-530.087513,-530.080383,-530.079439,-530.11977,8
23926,C1C(CO1)C(F)(F)F,1.532,46.48,-0.2621,0.067,0.329,0.092261,24.984,-530.085764,-530.078593,-530.077649,-530.118327,8
23927,C#CC#Cc1ccc[nH]1,2.0033,105.57,-0.2014,-0.0325,0.1688,0.101636,29.868,-362.403449,-362.395506,-362.394562,-362.436253,9
23928,C#CC#Cc1ccco1,1.364,101.16,-0.2147,-0.0475,0.1672,0.088869,28.518,-382.267912,-382.260206,-382.259261,-382.300611,9
23929,C#CC#Cc1cnc[nH]1,2.9193,99.01,-0.2173,-0.0432,0.174,0.090256,28.501,-378.460638,-378.452897,-378.451953,-378.49336,9
23930,C#CC#Cc1cnco1,1.0926,94.87,-0.2313,-0.0593,0.172,0.077543,27.221,-398.326576,-398.31905,-398.318105,-398.359201,9
23931,C#CC#Cc1[nH]ccn1,3.6693,99.62,-0.2179,-0.0461,0.1718,0.090127,28.496,-378.457809,-378.450092,-378.449148,-378.490516,9
23932,C#CC#Cc1ncco1,1.498,94.98,-0.2343,-0.0634,0.1709,0.077407,27.232,-398.323045,-398.315536,-398.314592,-398.355647,9
23933,c1cc([nH]c1)C#CC#N,6.0337,96.81,-0.2268,-0.0562,0.1706,0.091713,27.337,-378.50394,-378.496447,-378.495503,-378.536589,9
23934,c1cc(oc1)C#CC#N,5.9886,92.11,-0.2419,-0.0716,0.1703,0.078899,26.046,-398.366814,-398.359547,-398.358603,-398.399343,9
23935,c1c([nH]cn1)C#CC#N,4.611,90.34,-0.2447,-0.0677,0.177,0.080266,26.029,-394.559721,-394.552418,-394.551474,-394.592282,9
23936,c1c(ocn1)C#CC#N,3.7511,85.83,-0.2612,-0.0842,0.177,0.067507,24.804,-414.423927,-414.416828,-414.415884,-414.456381,9
23937,c1cnc([nH]1)C#CC#N,6.4407,91.15,-0.2438,-0.0709,0.1729,0.080108,26.049,-394.55641,-394.549131,-394.548187,-394.588937,9
23938,c1coc(n1)C#CC#N,5.4772,86.16,-0.2623,-0.0886,0.1737,0.06731,24.874,-414.419778,-414.412691,-414.411746,-414.452191,9
23939,C#CC#Cc1cc[nH]c1,3.7118,100.31,-0.2044,-0.0194,0.185,0.101507,30.119,-362.401915,-362.393917,-362.392973,-362.434749,9
23940,C#CC#Cc1c[nH]cn1,4.6503,95.58,-0.2142,-0.0285,0.1858,0.090088,28.649,-378.45806,-378.450317,-378.449372,-378.490756,9
23941,C#CC#Cc1ccoc1,0.8938,94.21,-0.2218,-0.0369,0.185,0.088942,28.654,-382.266257,-382.258524,-382.257579,-382.298984,9
23942,C#CC#Cc1cocn1,1.7598,89.74,-0.232,-0.0465,0.1855,0.077493,27.333,-398.324124,-398.316599,-398.315655,-398.356732,9
23943,c1c[nH]cc1C#CC#N,8.1173,91.85,-0.2311,-0.0434,0.1877,0.09174,27.434,-378.503696,-378.496199,-378.495255,-378.536339,9
23944,c1c(nc[nH]1)C#CC#N,8.6804,87.07,-0.2431,-0.0532,0.1899,0.080163,26.111,-394.558643,-394.551357,-394.550413,-394.591165,9
23945,c1cocc1C#CC#N,5.3584,85.8,-0.2496,-0.0615,0.1881,0.079,26.145,-398.366148,-398.358863,-398.357919,-398.398707,9
23946,c1c(nco1)C#CC#N,5.6681,81.23,-0.2631,-0.0716,0.1915,0.067459,24.908,-414.422718,-414.415622,-414.414678,-414.455158,9
23947,C#Cc1cc[nH]c1C#C,2.4438,89.42,-0.2036,-0.0207,0.183,0.100472,31.062,-362.392463,-362.384384,-362.38344,-362.42491,9
23948,C#Cc1c(cc[nH]1)C#N,6.1477,82.92,-0.2281,-0.041,0.187,0.090587,28.545,-378.499062,-378.491448,-378.490504,-378.531302,9
23949,C#Cc1ccoc1C#C,0.6213,85.2,-0.2177,-0.0407,0.1771,0.087789,29.632,-382.256279,-382.24846,-382.247516,-382.288609,9
23950,C#Cc1c(cco1)C#N,3.7714,78.92,-0.2431,-0.0624,0.1807,0.077753,27.262,-398.360514,-398.353119,-398.352175,-398.392655,9
23951,C#Cc1c(nc[nH]1)C#C,3.6064,84.66,-0.2157,-0.0319,0.1837,0.0891,29.586,-378.448562,-378.440737,-378.439793,-378.480877,9
23952,C#Cc1c(nc[nH]1)C#N,7.0966,78.08,-0.2441,-0.0535,0.1907,0.079022,27.229,-394.552985,-394.545588,-394.544643,-394.585104,9
23953,C#Cc1c(ocn1)C#C,1.4796,80.68,-0.2312,-0.0527,0.1785,0.076465,28.226,-398.314247,-398.306656,-398.305712,-398.346466,9
23954,C#Cc1c(nco1)C#N,4.5951,74.28,-0.2606,-0.0756,0.185,0.066263,25.995,-414.416181,-414.408985,-414.408041,-414.448217,9
23955,C#Cc1cc[nH]c1C#N,4.4902,82.75,-0.2315,-0.0428,0.1887,0.090511,28.607,-378.496395,-378.488762,-378.487818,-378.528651,9
23956,C#Cc1c([nH]cn1)C#N,3.4804,78.14,-0.2436,-0.0551,0.1885,0.078992,27.248,-394.550915,-394.543503,-394.542559,-394.583058,9
23957,C#Cc1ccoc1C#N,4.5884,78.4,-0.2482,-0.0643,0.1839,0.077716,27.284,-398.357576,-398.350174,-398.349229,-398.389729,9
23958,C#Cc1c(ocn1)C#N,2.6065,74.0,-0.2618,-0.0774,0.1844,0.066237,26.01,-414.413751,-414.406543,-414.405599,-414.445809,9
23959,c1c[nH]c(c1C#N)C#N,7.359,76.39,-0.2597,-0.065,0.1947,0.080395,26.322,-394.599725,-394.592502,-394.591558,-394.631786,9
23960,c1coc(c1C#N)C#N,5.9682,72.24,-0.277,-0.088,0.189,0.06745,25.152,-414.458193,-414.451162,-414.450218,-414.490163,9
23961,c1[nH]c(c(n1)C#N)C#N,7.0888,71.71,-0.2768,-0.0786,0.1982,0.068714,25.098,-410.651788,-410.644757,-410.643812,-410.683741,9
23962,c1nc(c(o1)C#N)C#N,4.9567,67.73,-0.2963,-0.1023,0.194,0.055825,23.988,-430.511787,-430.504929,-430.503985,-430.543663,9
23963,C#Cc1ccn2c1CC2,3.1066,87.7,-0.1988,0.0218,0.2206,0.125342,29.41,-363.586918,-363.579216,-363.578272,-363.619433,9
23964,C#Cc1c2n(cn1)CC2,4.7322,83.34,-0.2094,0.0114,0.2208,0.114095,28.012,-379.641638,-379.634244,-379.6333,-379.67368,9
23965,c1cn2c(c1C#N)CC2,6.6091,80.89,-0.227,0.0006,0.2276,0.115524,26.94,-379.695711,-379.688497,-379.687553,-379.727846,9
23966,c1nc(c2n1CC2)C#N,7.8927,76.59,-0.2422,-0.0112,0.2309,0.104105,25.671,-395.748473,-395.741522,-395.740578,-395.780254,9
23967,C#Cc1cc([nH]c1)C#C,2.2582,92.29,-0.2062,-0.009,0.1972,0.100481,31.07,-362.392513,-362.384412,-362.383468,-362.424962,9
23968,C#Cc1cc(c[nH]1)C#N,5.8021,84.92,-0.2298,-0.0263,0.2035,0.090567,28.581,-378.49942,-378.491782,-378.490838,-378.531652,9
23969,C#Cc1cc(oc1)C#C,0.2721,87.57,-0.2216,-0.0304,0.1912,0.087812,29.631,-382.255848,-382.248006,-382.247062,-382.288176,9
23970,C#Cc1cc(co1)C#N,3.8197,80.61,-0.245,-0.0498,0.1952,0.077727,27.31,-398.360359,-398.352933,-398.351988,-398.392494,9
23971,C#Cc1cc([nH]c1)C#N,3.9071,84.91,-0.2314,-0.0321,0.1994,0.090477,28.655,-378.496683,-378.489024,-378.48808,-378.528932,9
23972,C#Cc1c[nH]c(n1)C#N,5.3473,80.63,-0.2421,-0.0484,0.1937,0.078671,27.426,-394.547656,-394.54022,-394.539276,-394.579747,9
23973,C#Cc1cc(oc1)C#N,4.2601,80.21,-0.2492,-0.0546,0.1946,0.077687,27.334,-398.357365,-398.349934,-398.348989,-398.389503,9
23974,C#Cc1coc(n1)C#N,4.6532,75.89,-0.2612,-0.0725,0.1887,0.065879,26.233,-414.409029,-414.40178,-414.400836,-414.441034,9
23975,C#Cc1c[nH]c(n1)C#C,3.9772,87.59,-0.2177,-0.0233,0.1944,0.088882,29.669,-378.446192,-378.438356,-378.437412,-378.478469,9
23976,C#Cc1[nH]cc(n1)C#N,7.2047,80.24,-0.2462,-0.0412,0.205,0.078825,27.304,-394.551123,-394.543716,-394.542772,-394.583198,9
23977,C#Cc1coc(n1)C#C,1.547,82.76,-0.2357,-0.0459,0.1899,0.076234,28.335,-398.310765,-398.303149,-398.302204,-398.342949,9
23978,C#Cc1nc(co1)C#N,4.8953,75.83,-0.265,-0.0655,0.1995,0.066029,26.108,-414.413207,-414.405983,-414.405039,-414.445206,9
23979,c1c(c[nH]c1C#N)C#N,3.8967,77.81,-0.2608,-0.0502,0.2106,0.080405,26.326,-394.601518,-394.594278,-394.593334,-394.633568,9
23980,c1c(coc1C#N)C#N,1.5123,73.45,-0.2787,-0.0746,0.2042,0.067466,25.152,-414.459614,-414.452563,-414.451619,-414.49157,9
23981,c1c(nc(o1)C#N)C#N,3.659,69.1,-0.2971,-0.0931,0.204,0.055568,24.125,-430.508904,-430.50202,-430.501076,-430.540729,9
23982,C#Cc1cc2n(c1)CC2,3.3225,89.24,-0.1976,0.0182,0.2158,0.125339,29.41,-363.586759,-363.579062,-363.578117,-363.619109,9
23983,C#Cc1cn2c(n1)CC2,4.4954,84.53,-0.209,0.0064,0.2154,0.113783,28.198,-379.642877,-379.63537,-379.634426,-379.675164,9
23984,c1c(cn2c1CC2)C#N,7.1288,82.04,-0.2264,-0.0034,0.223,0.115488,26.964,-379.695487,-379.688277,-379.687333,-379.727454,9
23985,c1c(nc2n1CC2)C#N,8.1079,77.4,-0.2418,-0.0167,0.2251,0.103807,25.849,-395.749413,-395.742375,-395.741431,-395.78129,9
23986,C#Cc1ccc([nH]1)C#C,1.1455,96.32,-0.2014,-0.026,0.1754,0.100442,30.995,-362.394305,-362.386215,-362.385271,-362.426774,9
23987,C#Cc1ccc([nH]1)C#N,3.925,88.21,-0.2283,-0.0474,0.1809,0.090454,28.565,-378.498302,-378.490662,-378.489718,-378.530564,9
23988,C#Cc1ccc(o1)C#C,0.9283,92.62,-0.2141,-0.0443,0.1697,0.087698,29.564,-382.257674,-382.249856,-382.248912,-382.289992,9
23989,C#Cc1ccc(o1)C#N,4.6561,84.55,-0.2422,-0.067,0.1751,0.077588,27.253,-398.359196,-398.351794,-398.35085,-398.39132,9
23990,C#Cc1cnc([nH]1)C#C,3.1691,90.77,-0.2177,-0.0378,0.1799,0.089071,29.523,-378.448891,-378.441054,-378.44011,-378.481221,9
23991,C#Cc1cnc([nH]1)C#N,5.1968,83.22,-0.2444,-0.061,0.1834,0.078857,27.282,-394.5502,-394.54277,-394.541826,-394.58233,9
23992,C#Cc1cnc(o1)C#C,1.2919,87.04,-0.2324,-0.058,0.1744,0.076374,28.167,-398.313286,-398.305692,-398.304747,-398.345483,9
23993,C#Cc1cnc(o1)C#N,4.9309,79.61,-0.2599,-0.0828,0.177,0.065995,26.086,-414.411594,-414.404366,-414.403421,-414.443611,9
23994,C#Cc1[nH]c(cn1)C#N,3.5919,82.82,-0.2466,-0.0597,0.1869,0.078961,27.198,-394.551374,-394.543954,-394.54301,-394.583515,9
23995,C#Cc1ncc(o1)C#N,3.219,79.08,-0.2634,-0.0812,0.1822,0.066127,25.974,-414.413102,-414.405891,-414.404946,-414.445127,9
23996,c1cc([nH]c1C#N)C#N,1.6439,80.42,-0.2586,-0.07,0.1887,0.080252,26.353,-394.599843,-394.592594,-394.591649,-394.631919,9
23997,c1cc(oc1C#N)C#N,4.0603,76.64,-0.2745,-0.0909,0.1836,0.06729,25.138,-414.457973,-414.450939,-414.449995,-414.489919,9
23998,c1c(oc(n1)C#N)C#N,2.1392,71.76,-0.2957,-0.1073,0.1883,0.055616,24.038,-430.50842,-430.501542,-430.500598,-430.540268,9
23999,C#Cc1ccc2n1CC2,2.3491,89.13,-0.1938,0.0065,0.2004,0.125414,29.285,-363.587992,-363.580306,-363.579362,-363.620435,9
24000,C#Cc1cnc2n1CC2,3.5366,83.7,-0.2111,-0.0047,0.2063,0.114064,28.008,-379.644952,-379.637466,-379.636522,-379.677303,9
24001,C#Cc1ncc2n1CC2,4.2914,84.37,-0.2108,-0.0082,0.2026,0.114187,27.874,-379.641319,-379.63395,-379.633006,-379.673318,9
24002,c1cc(n2c1CC2)C#N,5.2975,82.16,-0.2238,-0.0154,0.2084,0.115519,26.855,-379.694458,-379.687233,-379.686289,-379.72664,9
24003,c1c(n2c(n1)CC2)C#N,4.8031,76.96,-0.2431,-0.0279,0.2152,0.104031,25.68,-395.749673,-395.742615,-395.74167,-395.781798,9
24004,c1c2n(c(n1)C#N)CC2,6.5939,77.7,-0.2408,-0.0319,0.2088,0.104048,25.649,-395.74525,-395.738288,-395.737344,-395.777031,9
24005,C#Cc1c[nH]cc1C#C,3.2265,86.35,-0.2139,0.0024,0.2162,0.100456,31.2,-362.390485,-362.382389,-362.381445,-362.422939,9
24006,C#Cc1c[nH]cc1C#N,6.4388,80.23,-0.2324,-0.0186,0.2138,0.090596,28.661,-378.497205,-378.48958,-378.488636,-378.529445,9
24007,C#Cc1cocc1C#C,0.2382,80.81,-0.2302,-0.0161,0.2141,0.087907,29.711,-382.254135,-382.246302,-382.245358,-382.286502,9
24008,C#Cc1cocc1C#N,3.8657,75.01,-0.251,-0.0383,0.2127,0.077862,27.349,-398.358351,-398.350939,-398.349994,-398.390529,9
24009,c1c(c(c[nH]1)C#N)C#N,8.8486,74.12,-0.2634,-0.0399,0.2235,0.080511,26.345,-394.601004,-394.593791,-394.592847,-394.633053,9
24010,c1c(c(co1)C#N)C#N,5.9008,69.17,-0.2826,-0.0583,0.2243,0.067641,25.172,-414.459534,-414.452498,-414.451554,-414.491533,9
24011,C#CC1CC2=CC=CN12,1.7058,82.92,-0.2013,0.0197,0.2209,0.125248,29.043,-363.575288,-363.567741,-363.566797,-363.607767,9
24012,C#CC1CC2=CN=CN12,3.802,78.51,-0.2202,0.0098,0.2301,0.114143,27.631,-379.631517,-379.62422,-379.623276,-379.663681,9
24013,C#CC1CC2=NC=CN12,3.4726,78.02,-0.221,0.0111,0.2321,0.113849,27.811,-379.632891,-379.625521,-379.624577,-379.665307,9
24014,N#CC1CC2=CC=CN12,3.0328,77.54,-0.2176,-0.0019,0.2158,0.114936,26.97,-379.679595,-379.67242,-379.671476,-379.711849,9
24015,N#CC1CC2=CN=CN12,3.3962,73.27,-0.237,-0.0124,0.2246,0.103746,25.618,-395.734482,-395.727539,-395.726595,-395.766464,9
24016,N#CC1CC2=NC=CN12,2.5445,72.75,-0.2381,-0.0108,0.2273,0.103468,25.785,-395.735938,-395.728939,-395.727994,-395.768075,9
24017,C#CC1CN2C=CC=C12,1.7411,82.97,-0.204,0.0351,0.2391,0.125337,29.045,-363.575026,-363.567409,-363.566465,-363.607687,9
24018,C#CC1CN2C=CN=C12,3.6005,78.2,-0.2233,0.0262,0.2495,0.113993,27.777,-379.632036,-379.624619,-379.623675,-379.664493,9
24019,C#CC1CN2C=NC=C12,3.6679,78.41,-0.2233,0.0263,0.2496,0.114279,27.608,-379.631027,-379.623705,-379.622761,-379.663199,9
24020,N#CC1CN2C=CC=C12,3.9142,77.64,-0.2203,0.014,0.2342,0.115138,26.884,-379.681461,-379.674231,-379.673286,-379.713911,9
24021,N#CC1CN2C=CN=C12,5.2336,72.93,-0.2397,0.0043,0.244,0.103726,25.668,-395.736996,-395.729965,-395.729021,-395.769199,9
24022,N#CC1CN2C=NC=C12,4.14,73.17,-0.2403,0.005,0.2452,0.103994,25.507,-395.736288,-395.729338,-395.728394,-395.768269,9
24023,C#CCc1ccccc1,0.4424,87.37,-0.2409,-0.002,0.2389,0.137065,30.415,-347.589789,-347.581839,-347.580895,-347.623503,9
24024,C#CCc1ccncc1,2.2913,82.6,-0.2522,-0.0228,0.2294,0.125501,29.284,-363.637868,-363.630043,-363.629099,-363.671713,9
24025,C#CCc1cccnc1,1.83,82.83,-0.252,-0.0233,0.2287,0.125611,29.256,-363.637215,-363.629421,-363.628477,-363.670659,9
24026,C#CCc1cnccn1,0.5179,79.21,-0.2463,-0.0516,0.1947,0.11354,28.418,-379.684188,-379.676497,-379.675552,-379.717609,9
24027,C#CCc1cncnc1,2.3954,78.03,-0.2511,-0.0423,0.2088,0.113857,28.308,-379.686728,-379.679004,-379.67806,-379.720436,9
24028,C#CCc1ccccn1,1.6191,83.13,-0.2524,-0.025,0.2274,0.125442,29.368,-363.640972,-363.633186,-363.632241,-363.674308,9
24029,C#CCc1ncccn1,2.2491,78.58,-0.2522,-0.0428,0.2093,0.113735,28.376,-379.690072,-379.68236,-379.681416,-379.723647,9
24030,C#CCc1cnccn1,0.5178,79.21,-0.2463,-0.0516,0.1947,0.113541,28.417,-379.684188,-379.676496,-379.675552,-379.71761,9
24031,C#CCc1ccncn1,1.9587,78.04,-0.2534,-0.0412,0.2121,0.113769,28.346,-379.691876,-379.684203,-379.683258,-379.725024,9
24032,C#CCc1ncncn1,0.3824,73.4,-0.2681,-0.0547,0.2134,0.102142,27.357,-395.743162,-395.735533,-395.734589,-395.776783,9
24033,c1ccc(cc1)CC#N,3.8719,82.12,-0.2572,-0.0155,0.2416,0.126888,28.27,-363.69794,-363.690373,-363.689428,-363.731488,9
24034,c1cnccc1CC#N,3.1802,77.39,-0.264,-0.0375,0.2265,0.115249,27.194,-379.744704,-379.737253,-379.736308,-379.77831,9
24035,c1cc(cnc1)CC#N,2.1125,77.71,-0.2655,-0.0374,0.2281,0.115351,27.159,-379.744464,-379.737035,-379.736091,-379.777842,9
24036,c1cnc(cn1)CC#N,3.7469,73.97,-0.262,-0.0658,0.1962,0.103237,26.346,-395.790818,-395.783486,-395.782542,-395.824113,9
24037,c1c(cncn1)CC#N,3.3588,73.18,-0.266,-0.0581,0.2079,0.103585,26.202,-395.792363,-395.784971,-395.784027,-395.827734,9
24038,c1ccnc(c1)CC#N,3.4707,77.81,-0.2693,-0.0388,0.2305,0.115196,27.264,-379.748948,-379.741527,-379.740583,-379.782159,9
24039,c1cnc(nc1)CC#N,5.1811,73.4,-0.2674,-0.0567,0.2107,0.10353,26.214,-395.797968,-395.790635,-395.789691,-395.831937,9
24040,c1cnc(cn1)CC#N,3.7468,73.97,-0.262,-0.0658,0.1962,0.103237,26.346,-395.790818,-395.783486,-395.782542,-395.824113,9
24041,c1cncnc1CC#N,1.5116,72.85,-0.2675,-0.0559,0.2116,0.103459,26.287,-395.798477,-395.791161,-395.790217,-395.831468,9
24042,c1ncnc(n1)CC#N,3.6401,68.27,-0.29,-0.0706,0.2194,0.091834,25.253,-411.849438,-411.842165,-411.841221,-411.884074,9
24043,C#CCN=c1[nH]cco1,3.7548,74.49,-0.1963,0.0248,0.2211,0.111703,30.893,-416.780688,-416.772149,-416.771205,-416.814918,9
24044,C#CCN=c1occo1,3.5702,69.92,-0.2253,0.0097,0.235,0.099673,29.001,-436.649749,-436.641729,-436.640785,-436.68353,9
24045,c1c[nH]c(=NCC#N)[nH]1,3.9557,73.43,-0.188,0.0323,0.2203,0.114122,29.921,-413.021242,-413.01303,-413.012086,-413.054552,9
24046,c1coc(=NCC#N)[nH]1,6.0288,69.55,-0.2119,0.0127,0.2246,0.101657,28.589,-432.890527,-432.88248,-432.881536,-432.924292,9
24047,c1coc(=NCC#N)o1,5.1464,65.01,-0.2412,-0.0023,0.2389,0.089471,26.817,-452.758068,-452.75046,-452.749516,-452.791486,9
24048,C#CCCc1ccc[nH]1,1.5471,86.09,-0.2004,0.0372,0.2376,0.148095,32.75,-364.818948,-364.810151,-364.809207,-364.853381,9
24049,C#CCCc1ccco1,0.8291,81.97,-0.2188,0.0146,0.2334,0.135572,31.318,-384.689154,-384.680635,-384.67969,-384.723351,9
24050,C#CCCc1cnc[nH]1,3.2334,81.38,-0.2209,0.0246,0.2455,0.136873,31.292,-380.877891,-380.86932,-380.868376,-380.912194,9
24051,C#CCCc1cnco1,1.3549,77.39,-0.2416,-0.0014,0.2402,0.124353,29.971,-400.749321,-400.740994,-400.74005,-400.783401,9
24052,C#CCCc1[nH]ccn1,3.4537,81.1,-0.2204,0.0289,0.2493,0.136665,31.419,-380.881032,-380.872395,-380.87145,-380.916041,9
24053,C#CCCc1ncco1,1.5023,76.68,-0.2424,0.0025,0.2449,0.12406,30.135,-400.751465,-400.743064,-400.74212,-400.785939,9
24054,C#CCNc1ccc[nH]1,1.3024,80.13,-0.1933,0.038,0.2313,0.136846,32.106,-380.855307,-380.846712,-380.845767,-380.889832,9
24055,C#CCNc1ccco1,1.0698,77.29,-0.1877,0.0274,0.2151,0.124328,30.916,-400.727069,-400.718722,-400.717778,-400.761301,9
24056,C#CCNc1cnco1,2.574,72.96,-0.2068,0.0125,0.2193,0.1131,29.533,-416.786856,-416.778712,-416.777768,-416.820979,9
24057,C#CCNc1ncco1,1.5519,72.99,-0.2067,0.023,0.2298,0.113086,29.737,-416.795388,-416.787236,-416.786292,-416.829295,9
24058,C#CCOc1ccc[nH]1,1.1095,76.39,-0.1833,0.0261,0.2094,0.124095,31.348,-400.730217,-400.721812,-400.720868,-400.764042,9
24059,C#CCOc1ccco1,1.0185,75.2,-0.2056,0.0177,0.2232,0.111168,29.928,-420.599572,-420.591225,-420.590281,-420.634363,9
24060,C#CCOc1cnc[nH]1,3.0551,72.1,-0.2027,0.0187,0.2214,0.112932,29.796,-416.78805,-416.779909,-416.778965,-416.82169,9
24061,C#CCOc1cnco1,2.5075,70.95,-0.2303,0.0011,0.2314,0.099948,28.533,-436.658016,-436.649903,-436.648959,-436.692369,9
24062,C#CCOc1[nH]ccn1,2.1249,74.15,-0.2066,0.0253,0.2319,0.112684,30.029,-416.798943,-416.790665,-416.789721,-416.832757,9
24063,C#CCOc1ncco1,0.1936,70.24,-0.2279,0.0165,0.2443,0.100364,28.455,-436.667923,-436.659961,-436.659017,-436.701512,9
24064,c1cc([nH]c1)CCC#N,3.7647,80.82,-0.2127,0.0219,0.2346,0.137837,30.638,-380.927444,-380.919003,-380.918059,-380.961829,9
24065,c1cc(oc1)CCC#N,4.2356,76.65,-0.2315,0.0014,0.2328,0.125376,29.179,-400.797414,-400.789279,-400.788335,-400.831415,9
24066,c1c([nH]cn1)CCC#N,3.1069,76.13,-0.2339,0.0103,0.2442,0.12666,29.181,-396.985533,-396.977348,-396.976404,-397.019591,9
24067,c1c(ocn1)CCC#N,2.2994,72.11,-0.2556,-0.0144,0.2412,0.114113,27.867,-416.856752,-416.848799,-416.847855,-416.890652,9
24068,c1cnc([nH]1)CCC#N,5.3317,75.65,-0.2319,0.0161,0.248,0.12642,29.291,-396.990037,-396.981754,-396.98081,-397.025308,9
24069,c1coc(n1)CCC#N,4.4974,71.48,-0.2544,-0.0099,0.2444,0.113855,28.004,-416.85951,-416.851497,-416.850553,-416.893723,9
24070,c1cc([nH]c1)NCC#N,3.2412,76.95,-0.213,0.0163,0.2293,0.126355,30.019,-396.961736,-396.953419,-396.952474,-396.996176,9
24071,c1cc(oc1)NCC#N,3.5175,74.1,-0.2025,0.0107,0.2132,0.113666,28.999,-416.832225,-416.824099,-416.823155,-416.86642,9
24072,c1c([nH]cn1)NCC#N,1.9893,72.37,-0.2318,0.0076,0.2395,0.115098,28.624,-413.019121,-413.011015,-413.010071,-413.053425,9
24073,c1c(ocn1)NCC#N,1.8795,69.8,-0.2229,-0.003,0.2199,0.102422,27.631,-432.890957,-432.883043,-432.882099,-432.92498,9
24074,c1cnc([nH]1)NCC#N,4.4201,73.04,-0.2092,0.0171,0.2263,0.114892,29.149,-413.028455,-413.020317,-413.019373,-413.062252,9
24075,c1coc(n1)NCC#N,3.5099,69.27,-0.2229,0.009,0.2319,0.102402,27.87,-432.900911,-432.892999,-432.892055,-432.934755,9
24076,c1cc([nH]c1)OCC#N,3.8867,71.64,-0.1984,0.0041,0.2025,0.113767,29.303,-416.835082,-416.827037,-416.826093,-416.868772,9
24077,c1cc(oc1)OCC#N,4.0892,69.8,-0.2224,-0.0039,0.2185,0.100864,27.84,-436.703563,-436.6956,-436.694655,-436.738052,9
24078,c1c([nH]cn1)OCC#N,4.9818,67.41,-0.219,-0.0041,0.2149,0.10256,27.784,-432.891763,-432.883974,-432.88303,-432.925287,9
24079,c1c(ocn1)OCC#N,2.9105,65.56,-0.2473,-0.0169,0.2304,0.089596,26.487,-452.760939,-452.753194,-452.75225,-452.795097,9
24080,c1cnc([nH]1)OCC#N,4.0091,68.88,-0.2218,0.0023,0.2241,0.102397,27.918,-432.903648,-432.895757,-432.894813,-432.937298,9
24081,c1coc(n1)OCC#N,3.9249,64.96,-0.2438,-0.0072,0.2366,0.09002,26.397,-452.7712,-452.763614,-452.76267,-452.804598,9
24082,C#CCCc1cc[nH]c1,2.6411,85.24,-0.2054,0.0441,0.2495,0.148069,32.856,-364.817645,-364.808825,-364.807881,-364.85214,9
24083,C#CCCc1c[nH]cn1,4.1094,81.18,-0.2228,0.0299,0.2527,0.136791,31.441,-380.880027,-380.871469,-380.870524,-380.914238,9
24084,C#CCCc1ccoc1,0.3754,80.62,-0.2246,0.0171,0.2418,0.135634,31.338,-384.684919,-384.676387,-384.675443,-384.719191,9
24085,C#CCCc1cocn1,1.5398,76.58,-0.2446,0.0003,0.2449,0.124327,30.055,-400.748457,-400.740139,-400.739195,-400.782499,9
24086,C#CCNc1cc[nH]c1,1.347,80.09,-0.1773,0.0472,0.2245,0.136665,32.68,-380.85327,-380.844627,-380.843683,-380.887151,9
24087,C#CCNc1c[nH]cn1,2.7433,75.94,-0.1856,0.0367,0.2223,0.125436,31.201,-396.919069,-396.91067,-396.909726,-396.952947,9
24088,C#CCNc1ccoc1,1.4244,75.72,-0.1961,0.0273,0.2235,0.124347,31.012,-400.721547,-400.713255,-400.71231,-400.755208,9
24089,C#CCNc1cocn1,1.2715,71.6,-0.2054,0.01,0.2154,0.113025,29.738,-416.788126,-416.779994,-416.77905,-416.821842,9
24090,C#CCOc1cc[nH]c1,2.7027,78.33,-0.1956,0.0326,0.2282,0.123794,31.564,-400.727328,-400.718817,-400.717873,-400.761016,9
24091,C#CCOc1c[nH]cn1,3.0844,74.61,-0.2014,0.0263,0.2278,0.112615,30.034,-416.794056,-416.785768,-416.784824,-416.827978,9
24092,C#CCOc1ccoc1,0.679,73.95,-0.2154,0.02,0.2354,0.111534,29.84,-420.594664,-420.586529,-420.585584,-420.628113,9
24093,C#CCOc1cocn1,0.4192,70.29,-0.2223,-0.0027,0.2196,0.100108,28.622,-436.660776,-436.652706,-436.651762,-436.694742,9
24094,c1c[nH]cc1CCC#N,5.998,79.93,-0.217,0.0324,0.2495,0.137936,30.666,-380.927111,-380.918692,-380.917748,-380.961381,9
24095,c1c(nc[nH]1)CCC#N,7.2667,75.87,-0.2356,0.0188,0.2545,0.126662,29.239,-396.989645,-396.981493,-396.980549,-397.023614,9
24096,c1cocc1CCC#N,3.6452,75.37,-0.2367,0.0056,0.2423,0.125443,29.204,-400.793352,-400.785202,-400.784258,-400.827431,9
24097,c1c(nco1)CCC#N,4.5567,71.33,-0.2587,-0.0112,0.2476,0.114133,27.911,-416.85696,-416.849031,-416.848087,-416.89079,9
24098,c1c[nH]cc1NCC#N,5.2041,77.06,-0.1946,0.0224,0.217,0.126176,30.588,-396.960417,-396.952075,-396.951131,-396.994116,9
24099,c1c(nc[nH]1)NCC#N,6.2318,73.04,-0.2034,0.0199,0.2233,0.114933,29.109,-413.025284,-413.017186,-413.016242,-413.058948,9
24100,c1cocc1NCC#N,2.8713,72.62,-0.2138,0.0127,0.2265,0.113822,28.986,-416.827643,-416.819641,-416.818697,-416.861122,9
24101,c1c(nco1)NCC#N,3.5485,68.61,-0.2235,-0.0044,0.2191,0.102453,27.731,-432.893168,-432.88532,-432.884376,-432.926695,9
24102,c1c[nH]cc1OCC#N,5.9763,73.06,-0.211,0.0094,0.2205,0.113516,29.439,-416.832792,-416.824665,-416.823721,-416.866339,9
24103,c1c(nc[nH]1)OCC#N,6.583,69.3,-0.2174,0.013,0.2304,0.102378,27.872,-432.900215,-432.892326,-432.891381,-432.933957,9
24104,c1cocc1OCC#N,3.4006,68.71,-0.231,-0.0015,0.2295,0.101196,27.776,-436.698888,-436.691112,-436.690167,-436.732214,9
24105,c1c(nco1)OCC#N,4.1048,65.03,-0.239,-0.0164,0.2226,0.089802,26.527,-452.76548,-452.757787,-452.756843,-452.799289,9
24106,C#CCCn1cccc1,1.3173,85.26,-0.2057,0.0323,0.238,0.148041,32.164,-364.811843,-364.803187,-364.802243,-364.846162,9
24107,C#CCCn1ccnc1,3.3723,80.42,-0.2258,0.0213,0.2471,0.136858,30.747,-380.870935,-380.862487,-380.861542,-380.905134,9
24108,c1ccn(c1)CCC#N,2.2625,80.06,-0.2174,0.0144,0.2318,0.137761,30.093,-380.918889,-380.910603,-380.909658,-380.953015,9
24109,c1cn(cn1)CCC#N,1.1626,75.27,-0.2378,0.0045,0.2422,0.126521,28.714,-396.977098,-396.969008,-396.968064,-397.011124,9
24110,c1cc([nH]c1)CC2CC2,1.8567,86.02,-0.1938,0.0483,0.2421,0.173046,32.134,-366.037535,-366.029134,-366.02819,-366.071703,9
24111,c1cc(oc1)CC2CC2,0.4476,82.3,-0.2122,0.0225,0.2347,0.160506,30.696,-385.9082,-385.900082,-385.899138,-385.942105,9
24112,c1c([nH]cn1)CC2CC2,3.7777,81.45,-0.2142,0.0345,0.2487,0.161833,30.67,-382.097012,-382.088843,-382.087898,-382.131039,9
24113,c1c(ocn1)CC2CC2,2.0797,77.83,-0.2353,0.0063,0.2416,0.149322,29.347,-401.968924,-401.961005,-401.960061,-402.002647,9
24114,c1cnc([nH]1)CC2CC2,3.3749,81.6,-0.2139,0.0358,0.2497,0.161662,30.796,-382.099569,-382.091358,-382.090414,-382.13399,9
24115,c1coc(n1)CC2CC2,1.3943,77.67,-0.2357,0.0079,0.2436,0.149184,29.459,-401.97069,-401.962727,-401.961783,-402.004779,9
24116,C(C1CN1)C1=CC=CO1,1.7314,78.62,-0.2177,0.0178,0.2354,0.149323,29.676,-401.947699,-401.939741,-401.938796,-401.981523,9
24117,C(C1CN1)C1=CN=CN1,3.4613,77.91,-0.2168,0.0305,0.2473,0.151165,29.345,-398.138367,-398.13057,-398.129626,-398.171432,9
24118,C(C1CN1)C1=CN=CO1,2.5029,74.18,-0.2408,0.0014,0.2422,0.138129,28.332,-418.007972,-418.000218,-417.999274,-418.041602,9
24119,C(C1CN1)C1=NC=CN1,2.3395,77.84,-0.216,0.0328,0.2488,0.151067,29.451,-398.141458,-398.13367,-398.132725,-398.174446,9
24120,C(C1CN1)C1=NC=CO1,1.7148,74.13,-0.241,0.0028,0.2439,0.138026,28.414,-418.010443,-418.002642,-418.001698,-418.044558,9
24121,C(C1CO1)C1=CC=CN1,2.0414,79.29,-0.195,0.0456,0.2406,0.149518,30.066,-401.964421,-401.956502,-401.955557,-401.997537,9
24122,C(C1CO1)C1=CC=CO1,1.4428,75.32,-0.2162,0.0185,0.2347,0.136452,28.973,-421.830032,-421.822133,-421.821189,-421.864018,9
24123,C(C1CO1)C1=CN=CN1,4.0614,74.61,-0.2157,0.0324,0.2482,0.13833,28.611,-418.023725,-418.016033,-418.015089,-418.056694,9
24124,C(C1CO1)C1=CN=CO1,3.1466,70.85,-0.2391,0.0022,0.2413,0.125204,27.647,-437.890182,-437.882465,-437.88152,-437.924045,9
24125,C(C1CO1)C1=NC=CN1,2.8036,74.57,-0.2143,0.0328,0.247,0.1382,28.727,-418.026331,-418.01863,-418.017685,-418.059329,9
24126,C(C1CO1)C1=NC=CO1,2.4516,70.74,-0.2398,0.004,0.2438,0.125146,27.72,-437.891392,-437.883703,-437.882758,-437.925123,9
24127,c1cc([nH]c1)CN2CC2,1.7,83.32,-0.1946,0.0474,0.2419,0.161519,30.825,-382.073669,-382.065573,-382.064629,-382.107204,9
24128,c1cc(oc1)CN2CC2,1.5349,78.24,-0.2212,0.0095,0.2307,0.149052,29.58,-401.939133,-401.931304,-401.93036,-401.97235,9
24129,c1c([nH]cn1)CN2CC2,3.677,78.69,-0.2157,0.0334,0.2492,0.150296,29.408,-398.132832,-398.124943,-398.123999,-398.166292,9
24130,c1c(ocn1)CN2CC2,2.5516,75.03,-0.2398,0.0003,0.2401,0.137602,28.234,-418.000015,-417.992317,-417.991372,-418.03338,9
24131,c1cnc([nH]1)CN2CC2,2.9903,78.54,-0.2131,0.037,0.2501,0.150283,29.475,-398.135412,-398.127554,-398.12661,-398.168714,9
24132,c1coc(n1)CN2CC2,2.1648,74.88,-0.2385,0.0014,0.2399,0.137447,28.348,-418.0009,-417.993179,-417.992235,-418.034384,9
24133,c1cc([nH]c1)NC2CC2,2.0733,82.44,-0.169,0.0612,0.2302,0.161073,32.294,-382.076569,-382.068034,-382.06709,-382.112111,9
24134,c1cc(oc1)NC2CC2,1.5887,79.72,-0.1751,0.0433,0.2184,0.148428,31.142,-401.948999,-401.940702,-401.939758,-401.983246,9
24135,c1c(ocn1)NC2CC2,3.2866,75.44,-0.1929,0.0249,0.2177,0.137196,29.78,-418.009255,-418.001145,-418.000201,-418.043463,9
24136,c1coc(n1)NC2CC2,1.6987,75.33,-0.2011,0.0311,0.2322,0.137714,29.372,-418.019368,-418.011544,-418.0106,-418.052553,9
24137,c1cc([nH]c1)OC2CC2,1.2207,78.86,-0.1801,0.0615,0.2416,0.148574,31.062,-401.955638,-401.94752,-401.946576,-401.989089,9
24138,c1cc(oc1)OC2CC2,1.0883,75.18,-0.2009,0.0299,0.2308,0.136084,29.426,-421.824709,-421.816857,-421.815913,-421.858647,9
24139,c1c([nH]cn1)OC2CC2,3.2013,74.51,-0.1994,0.0448,0.2442,0.137441,29.506,-418.013682,-418.005837,-418.004893,-418.046963,9
24140,c1c(ocn1)OC2CC2,2.723,70.86,-0.2235,0.0106,0.2341,0.124801,28.066,-437.883672,-437.876006,-437.875061,-437.917587,9
24141,c1cnc([nH]1)OC2CC2,2.2113,74.71,-0.2004,0.0511,0.2515,0.137385,29.627,-418.022162,-418.014277,-418.013332,-418.055567,9
24142,c1coc(n1)OC2CC2,0.3358,70.84,-0.2212,0.0238,0.245,0.125099,28.037,-437.892133,-437.884572,-437.883628,-437.925274,9
24143,c1c[nH]cc1CC2CC2,1.8281,85.37,-0.1992,0.0507,0.2499,0.173014,32.232,-366.035686,-366.027271,-366.026327,-366.069867,9
24144,c1c(nc[nH]1)CC2CC2,3.4499,81.63,-0.2163,0.0361,0.2524,0.161689,30.839,-382.097935,-382.089767,-382.088823,-382.131859,9
24145,c1cocc1CC2CC2,0.7956,80.9,-0.2185,0.0236,0.242,0.160552,30.722,-385.903711,-385.895574,-385.89463,-385.937736,9
24146,c1c(nco1)CC2CC2,1.3938,76.5,-0.2376,0.0087,0.2463,0.149241,29.449,-401.967361,-401.959461,-401.958517,-402.000911,9
24147,C(C1CN1)C1=CNC=N1,4.246,77.0,-0.2275,0.0227,0.2502,0.150994,29.566,-398.139362,-398.131532,-398.130588,-398.172551,9
24148,C(C1CN1)C1=COC=C1,1.5105,77.67,-0.2228,0.0192,0.242,0.149473,29.671,-401.943803,-401.93586,-401.934916,-401.977606,9
24149,C(C1CN1)C1=COC=N1,2.2548,73.72,-0.2377,0.001,0.2387,0.138186,28.377,-418.007745,-418.000023,-417.999079,-418.041246,9
24150,C(C1CO1)C1=CNC=C1,2.7061,78.79,-0.202,0.0482,0.2502,0.14913,30.433,-401.959691,-401.951584,-401.95064,-401.993389,9
24151,C(C1CO1)C1=CNC=N1,1.855,74.26,-0.2171,0.0329,0.25,0.13789,28.961,-418.021749,-418.013891,-418.012947,-418.055453,9
24152,C(C1CO1)C1=COC=C1,1.7505,74.27,-0.221,0.021,0.2421,0.136712,28.912,-421.827452,-421.819636,-421.818692,-421.860935,9
24153,C(C1CO1)C1=COC=N1,1.0398,69.71,-0.2399,0.0043,0.2442,0.125276,27.666,-437.890024,-437.882351,-437.881407,-437.923749,9
24154,c1c[nH]cc1CN2CC2,3.2679,81.74,-0.2085,0.038,0.2465,0.161653,31.015,-382.068014,-382.059945,-382.059001,-382.101225,9
24155,c1c(nc[nH]1)CN2CC2,2.614,78.04,-0.2151,0.037,0.2521,0.14997,29.701,-398.131446,-398.123489,-398.122545,-398.165062,9
24156,c1cocc1CN2CC2,0.9267,77.29,-0.2248,0.0108,0.2356,0.149079,29.602,-401.934744,-401.926898,-401.925954,-401.967964,9
24157,c1c(nco1)CN2CC2,1.1895,73.64,-0.2374,0.0078,0.2452,0.137522,28.336,-418.00019,-417.992485,-417.99154,-418.033511,9
24158,c1c[nH]cc1NC2CC2,1.2822,82.75,-0.1674,0.0578,0.2252,0.160935,32.713,-382.075542,-382.067043,-382.066098,-382.109259,9
24159,c1c(nc[nH]1)NC2CC2,2.7425,79.0,-0.1801,0.0408,0.2209,0.150252,30.665,-398.144408,-398.136401,-398.135457,-398.177574,9
24160,c1cocc1NC2CC2,1.8095,78.32,-0.1851,0.0323,0.2174,0.14854,31.148,-401.94449,-401.936276,-401.935332,-401.97817,9
24161,c1c(nco1)NC2CC2,1.5183,74.54,-0.1993,0.0132,0.2125,0.13783,29.235,-418.013894,-418.006139,-418.005195,-418.046971,9
24162,c1c[nH]cc1OC2CC2,2.4153,78.67,-0.1887,0.0513,0.24,0.1486,31.128,-401.95243,-401.944336,-401.943392,-401.985682,9
24163,c1c(nc[nH]1)OC2CC2,2.7226,75.23,-0.1954,0.0327,0.2281,0.137355,29.613,-418.017391,-418.009517,-418.008573,-418.050948,9
24164,c1cocc1OC2CC2,0.9341,74.3,-0.2083,0.0248,0.2331,0.136319,29.42,-421.820105,-421.812375,-421.811431,-421.853136,9
24165,c1c(nco1)OC2CC2,0.3287,70.9,-0.2164,0.0035,0.2199,0.124911,28.163,-437.884934,-437.877307,-437.876362,-437.918468,9
24166,c1ccn(c1)CC2CC2,2.1231,85.45,-0.1987,0.0467,0.2455,0.172962,31.577,-366.03126,-366.022979,-366.022034,-366.06553,9
24167,c1cn(cn1)CC2CC2,4.1526,80.98,-0.2188,0.0335,0.2523,0.161891,30.132,-382.091116,-382.083074,-382.082129,-382.125042,9
24168,C(C1CN1)N1C=CN=C1,4.2748,77.51,-0.2244,0.0283,0.2527,0.150591,29.135,-398.129082,-398.121186,-398.120242,-398.162979,9
24169,C(C1CO1)N1C=CC=C1,3.0572,78.89,-0.2013,0.0442,0.2455,0.148959,29.817,-401.952994,-401.944984,-401.94404,-401.986937,9
24170,C(C1CO1)N1C=CN=C1,5.2053,74.09,-0.2209,0.0299,0.2508,0.137747,28.44,-418.011726,-418.003887,-418.002943,-418.045853,9
24171,c1ccn2cccc2c1,1.0945,88.27,-0.1823,-0.0183,0.164,0.128932,26.016,-363.695659,-363.689482,-363.688538,-363.725892,9
24172,c1ccn2ccnc2c1,3.2118,82.84,-0.208,-0.0304,0.1776,0.117737,24.584,-379.757144,-379.751207,-379.750263,-379.787235,9
24173,c1cc2ncccn2c1,2.899,84.49,-0.1964,-0.0395,0.1569,0.117104,24.966,-379.744655,-379.738642,-379.737698,-379.774792,9
24174,c1cnc2nccn2c1,5.0595,79.05,-0.2237,-0.0525,0.1711,0.105838,23.562,-395.804017,-395.798236,-395.797292,-395.834017,9
24175,c1cc2cnccn2c1,2.3247,83.39,-0.2031,-0.0346,0.1685,0.117398,24.791,-379.743018,-379.737003,-379.736059,-379.773196,9
24176,c1cn2ccnc2cn1,3.5894,78.28,-0.2299,-0.0485,0.1814,0.106054,23.442,-395.801744,-395.795955,-395.795011,-395.831783,9
24177,c1cc2ccncn2c1,1.3614,83.1,-0.1974,-0.03,0.1673,0.117377,24.847,-379.747717,-379.741685,-379.740741,-379.77791,9
24178,c1cncn2c1ncc2,1.7745,77.8,-0.2231,-0.0426,0.1805,0.106106,23.466,-395.807801,-395.801999,-395.801055,-395.837855,9
24179,c1cc2ncncn2c1,2.613,78.88,-0.2123,-0.0513,0.161,0.105605,23.806,-395.799491,-395.793611,-395.792667,-395.829603,9
24180,c1cn2cncnc2n1,3.996,73.61,-0.2395,-0.065,0.1745,0.094231,22.474,-411.85753,-411.851869,-411.850925,-411.88751,9
24181,c1cn2cncc2cn1,1.8298,77.92,-0.2169,-0.0506,0.1664,0.106023,23.511,-395.796255,-395.79041,-395.789466,-395.82638,9
24182,c1cnc2cncn2c1,4.2324,78.79,-0.2106,-0.0564,0.1542,0.105774,23.636,-395.797619,-395.791789,-395.790845,-395.827692,9
24183,c1c2ncncn2cn1,2.2818,73.41,-0.2273,-0.0695,0.1579,0.094125,22.568,-411.850355,-411.844637,-411.843693,-411.880422,9
24184,C1C2C=CC3=C2N1C=C3,1.8209,79.54,-0.2017,-0.0219,0.1798,0.127975,25.134,-363.565907,-363.559983,-363.559039,-363.595798,9
24185,C1C2C=CC3=C2N1C=N3,3.0736,75.0,-0.2123,-0.036,0.1763,0.116311,24.1,-379.616733,-379.610938,-379.609994,-379.646575,9
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24187,C1C2C=CC3=CN=C1N23,3.2321,77.22,-0.1937,-0.0431,0.1506,0.116288,24.06,-379.617964,-379.612172,-379.611228,-379.647802,9
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24291,C1C2OC3=COC=C3C12,1.9221,70.59,-0.208,0.0189,0.2269,0.115388,25.344,-420.621141,-420.615031,-420.614087,-420.651449,9
24292,C1C2CN3C=CC=C3C12,2.1721,82.57,-0.1887,0.0441,0.2329,0.151909,27.456,-364.844634,-364.838025,-364.83708,-364.875432,9
24293,C1C2CN3C=CC=C3N12,2.8392,78.8,-0.1893,0.0407,0.23,0.139984,26.632,-380.877323,-380.870835,-380.869891,-380.908033,9
24294,C1C2CN3C=CN=C3C12,3.8758,77.59,-0.2074,0.0323,0.2397,0.140724,26.115,-380.904406,-380.898022,-380.897078,-380.935047,9
24295,C1C2CN3C=CN=C3N12,4.7971,73.8,-0.2088,0.0295,0.2383,0.128809,25.255,-396.937041,-396.930781,-396.929837,-396.967597,9
24296,C1C2CN3C=NC=C3C12,4.3037,77.67,-0.2079,0.0314,0.2393,0.140886,25.99,-380.901992,-380.895618,-380.894674,-380.932658,9
24297,C1C2NC2C2=CC=CN12,2.7858,79.53,-0.1938,0.0367,0.2305,0.14049,26.601,-380.883286,-380.876846,-380.875902,-380.913958,9
24298,C1C2NC2C2=CN=CN12,4.8414,74.55,-0.2132,0.0248,0.2381,0.129449,25.142,-396.94044,-396.93423,-396.933286,-396.970992,9
24299,C1C2NC2C2=NC=CN12,4.2064,74.47,-0.212,0.0244,0.2364,0.129264,25.276,-396.942277,-396.936058,-396.935114,-396.972796,9
24300,C1C2OC2C2=CC=CN12,2.3195,75.36,-0.2036,0.0224,0.226,0.127708,25.847,-400.766885,-400.760539,-400.759594,-400.797521,9
24301,C1C2OC2C2=CN=CN12,3.8278,70.48,-0.2238,0.0105,0.2344,0.116638,24.395,-416.823374,-416.817254,-416.81631,-416.853893,9
24302,C1C2OC2C2=NC=CN12,4.0371,70.4,-0.2214,0.0094,0.2308,0.116443,24.528,-416.824512,-416.818386,-416.817442,-416.854996,9
24303,C1C2CCC3=C2N1C=C3,1.9133,81.64,-0.197,-0.0033,0.1937,0.151561,26.872,-364.773937,-364.767491,-364.766547,-364.804503,9
24304,C1C2CCC3=C2N1C=N3,3.0971,76.94,-0.2084,-0.0213,0.187,0.139843,25.894,-380.824661,-380.818314,-380.81737,-380.855244,9
24305,C1C2CNC3=C2N1C=C3,1.6503,78.12,-0.1932,-0.0074,0.1857,0.139765,26.476,-380.8063,-380.799832,-380.798888,-380.837092,9
24306,C1C2CNC3=C2N1C=N3,3.0247,73.98,-0.1949,-0.0212,0.1737,0.128031,25.654,-396.85913,-396.852779,-396.851835,-396.889637,9
24307,C1C2COC3=C2N1C=C3,2.4173,74.13,-0.195,-0.0165,0.1785,0.127265,25.41,-400.680551,-400.674335,-400.673391,-400.710969,9
24308,C1C2COC3=C2N1C=N3,3.814,69.49,-0.2068,-0.035,0.1718,0.115806,24.256,-416.733579,-416.727541,-416.726597,-416.763862,9
24309,C1C2NCC3=C2N1C=N3,2.8095,73.85,-0.2079,-0.0277,0.1802,0.128381,25.381,-396.861715,-396.855506,-396.854561,-396.89204,9
24310,C1C2OCC3=C2N1C=C3,1.1129,74.27,-0.2137,-0.0225,0.1911,0.127486,25.296,-400.687348,-400.68117,-400.680226,-400.717679,9
24311,C1C2OCC3=C2N1C=N3,1.9251,69.76,-0.2267,-0.0402,0.1865,0.115803,24.286,-416.737619,-416.731573,-416.730629,-416.767889,9
24312,C1C2CCC3=CC=C1N23,2.1936,82.71,-0.1841,0.0002,0.1843,0.151793,26.757,-364.783093,-364.776757,-364.775813,-364.813424,9
24313,C1C2CCC3=CN=C1N23,3.5707,77.56,-0.2021,-0.0171,0.185,0.140252,25.669,-380.836982,-380.830821,-380.829877,-380.867191,9
24314,C1C2CCC3=NC=C1N23,3.5344,77.57,-0.2021,-0.0159,0.1861,0.140282,25.672,-380.835686,-380.829505,-380.82856,-380.865942,9
24315,C1C2CNC3=CC=C1N23,2.1857,79.15,-0.1866,-0.0097,0.177,0.140234,26.151,-380.813353,-380.807129,-380.806185,-380.843609,9
24316,C1C2COC3=CC=C1N23,2.6176,75.17,-0.1832,-0.0144,0.1688,0.127359,25.394,-400.68518,-400.679046,-400.678102,-400.715413,9
24317,C1C2COC3=CN=C1N23,3.5414,70.42,-0.2019,-0.0331,0.1689,0.115703,24.325,-416.73655,-416.730595,-416.729651,-416.766663,9
24318,C1C2COC3=NC=C1N23,4.2539,69.93,-0.2031,-0.028,0.1751,0.115938,24.197,-416.739628,-416.733655,-416.73271,-416.769817,9
24319,c1ccc2c[nH]cc2c1,2.6893,87.37,-0.1769,-0.0154,0.1615,0.129333,26.5,-363.699057,-363.692794,-363.69185,-363.729327,9
24320,c1cc2c[nH]cc2nc1,3.3966,83.19,-0.1922,-0.0336,0.1586,0.117883,25.249,-379.748128,-379.742072,-379.741128,-379.778278,9
24321,c1cncc2c1c[nH]c2,4.8738,82.36,-0.1932,-0.0303,0.1629,0.117946,25.213,-379.746988,-379.740899,-379.739955,-379.777203,9
24322,c1c2cncnc2c[nH]1,5.1695,77.77,-0.2092,-0.0481,0.1611,0.106366,24.087,-395.798794,-395.792874,-395.79193,-395.82892,9
24323,c1cnc2c[nH]cc2n1,2.9741,79.4,-0.2063,-0.0556,0.1507,0.106097,24.174,-395.793087,-395.787209,-395.786265,-395.82313,9
24324,c1ccc2cocc2c1,0.3088,82.62,-0.193,-0.0403,0.1527,0.116607,25.28,-383.560624,-383.554543,-383.553599,-383.590845,9
24325,c1cc2cocc2nc1,2.1062,78.42,-0.209,-0.0582,0.1508,0.105078,24.075,-399.607997,-399.60211,-399.601166,-399.638105,9
24326,c1cncc2c1coc2,1.974,77.76,-0.21,-0.0563,0.1537,0.105072,24.111,-399.606524,-399.600587,-399.599643,-399.636706,9
24327,c1c2cocc2ncn1,2.4651,73.17,-0.2268,-0.074,0.1528,0.093416,23.027,-415.656533,-415.650753,-415.649809,-415.686635,9
24328,c1cnc2cocc2n1,0.1166,74.56,-0.2236,-0.0799,0.1437,0.093204,23.065,-415.650976,-415.645249,-415.644305,-415.680987,9
24329,c1c2c(c[nH]1)CC=CC2,1.8371,83.32,-0.1951,0.0416,0.2367,0.151545,28.918,-364.868499,-364.861342,-364.860398,-364.900115,9
24330,c1c2c(co1)CC=CC2,0.8792,78.77,-0.2134,0.0198,0.2332,0.13918,27.399,-384.736086,-384.729214,-384.72827,-384.767624,9
24331,c1c2c(c[nH]1)NC=NC2,3.9803,77.12,-0.1826,0.0321,0.2147,0.128815,27.967,-396.974038,-396.966967,-396.966023,-397.005445,9
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24334,c1c2c(co1)OC=NC2,0.7806,68.0,-0.2245,0.0022,0.2267,0.104216,24.704,-436.713405,-436.707069,-436.706125,-436.744341,9
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24336,c1c2c(co1)C=CCC2,1.0062,82.05,-0.2071,-0.0058,0.2013,0.139651,27.31,-384.740024,-384.733313,-384.732368,-384.770985,9
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24338,c1c2c(co1)NCC=C2,1.6045,78.68,-0.2003,-0.0085,0.1918,0.127881,27.196,-400.776046,-400.769217,-400.768273,-400.807374,9
24339,c1c2c(c[nH]1)OCC=C2,1.9583,80.07,-0.1876,0.0019,0.1895,0.127687,27.65,-400.786132,-400.779247,-400.778303,-400.817223,9
24340,c1c2c(co1)OCC=C2,1.7782,75.38,-0.2095,-0.0167,0.1928,0.115424,25.972,-420.652582,-420.646039,-420.645095,-420.683546,9
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24342,c1c2c(co1)N=COC2,2.0908,70.03,-0.2173,-0.0086,0.2087,0.10424,24.617,-436.71738,-436.710918,-436.709974,-436.748895,9
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24344,c1c2c(co1)COCC2,0.8728,73.57,-0.2182,0.0157,0.2339,0.139302,27.258,-421.85618,-421.849329,-421.848385,-421.88746,9
24345,c1c2c(c[nH]1)CCCC2,1.5404,85.27,-0.1924,0.048,0.2404,0.175626,30.385,-366.074954,-366.067556,-366.066612,-366.106535,9
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24359,c1c[nH]c2c1CCC=C2,1.4784,88.2,-0.1756,-0.0015,0.1741,0.151813,28.839,-364.872807,-364.865784,-364.864839,-364.903927,9
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24370,c1[nH]c2c(n1)OCC=C2,4.2366,75.92,-0.1838,-0.0177,0.1661,0.116449,26.021,-416.846846,-416.840285,-416.839341,-416.877699,9
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24394,c1coc2c1OC=NC2,1.433,67.62,-0.2133,0.0001,0.2134,0.104102,24.641,-436.71426,-436.707922,-436.706978,-436.745168,9
24395,c1nc2c(o1)CN=CO2,1.509,63.34,-0.2288,-0.0148,0.214,0.092827,23.275,-452.775253,-452.769142,-452.768198,-452.806009,9
24396,c1[nH]c2c(n1)C=CCC2,3.8275,81.54,-0.189,0.0002,0.1892,0.14056,27.411,-380.931257,-380.924459,-380.923515,-380.962283,9
24397,c1nc2c(o1)CCC=C2,2.0973,76.62,-0.2055,-0.0172,0.1883,0.127945,26.156,-400.800094,-400.793495,-400.79255,-400.831062,9
24398,c1c[nH]c2c1C=CCC2,2.1671,86.24,-0.1782,0.0094,0.1875,0.151864,28.793,-364.87199,-364.864968,-364.864024,-364.903123,9
24399,c1coc2c1C=CCC2,0.4273,81.14,-0.1935,-0.0071,0.1864,0.139288,27.422,-384.739715,-384.73293,-384.731985,-384.770767,9
24400,c1nc2c(o1)NCC=C2,2.9186,74.84,-0.1764,-0.0052,0.1712,0.116162,26.177,-416.840103,-416.833459,-416.832515,-416.87109,9
24401,c1c[nH]c2c1C=CCN2,1.7344,82.64,-0.174,0.0097,0.1837,0.140439,28.336,-380.911218,-380.904314,-380.903369,-380.942194,9
24402,c1coc2c1C=CCN2,1.1255,78.95,-0.1649,0.0038,0.1687,0.127635,27.4,-400.781001,-400.774178,-400.773234,-400.81205,9
24403,c1[nH]c2c(n1)N=CNC2,6.3957,73.52,-0.1835,0.0106,0.1941,0.117678,26.058,-413.035212,-413.02842,-413.027476,-413.066582,9
24404,c1[nH]c2c(n1)C=CCO2,2.8206,74.62,-0.1827,-0.0042,0.1786,0.116293,26.16,-416.84469,-416.838092,-416.837148,-416.875587,9
24405,c1nc2c(o1)OCC=C2,1.6916,69.94,-0.1977,-0.0185,0.1792,0.103756,24.813,-436.713343,-436.70697,-436.706026,-436.74417,9
24406,c1c[nH]c2c1C=CCO2,1.1462,78.93,-0.1716,0.0053,0.1769,0.127634,27.576,-400.787483,-400.780637,-400.779693,-400.818508,9
24407,c1coc2c1C=CCO2,1.4719,74.1,-0.1854,-0.0088,0.1766,0.115233,26.036,-420.655321,-420.648771,-420.647827,-420.686208,9
24408,c1c[nH]c2c1N=COC2,3.8086,73.81,-0.1909,0.0037,0.1946,0.116287,26.175,-416.84822,-416.841312,-416.840368,-416.881051,9
24409,c1[nH]c2c(n1)N=COC2,5.4471,69.29,-0.2034,-0.0071,0.1963,0.105086,24.698,-432.906612,-432.900044,-432.8991,-432.938226,9
24410,c1coc2c1N=COC2,1.4377,68.91,-0.2076,-0.0147,0.193,0.103952,24.653,-436.714866,-436.708349,-436.707405,-436.746405,9
24411,c1nc2c(o1)COC=N2,3.2797,64.56,-0.2215,-0.027,0.1945,0.092615,23.343,-452.774039,-452.767761,-452.766817,-452.805259,9
24412,c1c[nH]c2c1COCC2,2.6127,78.45,-0.1957,0.0451,0.2408,0.151675,28.688,-401.99103,-401.983879,-401.982935,-402.022458,9
24413,c1coc2c1COCC2,0.8648,74.22,-0.2133,0.0201,0.2335,0.139197,27.236,-421.859853,-421.852989,-421.852045,-421.891119,9
24414,c1[nH]c2c(n1)COCC2,4.0421,74.09,-0.2127,0.0306,0.2434,0.140406,27.289,-418.05093,-418.044029,-418.043084,-418.082198,9
24415,c1nc2c(o1)CCOC2,1.9247,69.94,-0.233,0.0031,0.236,0.127858,25.977,-437.920415,-437.913752,-437.912807,-437.95156,9
24416,c1c[nH]c2c1CCOC2,1.9277,78.36,-0.1959,0.0444,0.2403,0.151585,28.737,-401.98944,-401.982263,-401.981319,-402.020902,9
24417,c1[nH]c2c(n1)CCOC2,3.1374,74.07,-0.2128,0.0302,0.243,0.140306,27.339,-418.049696,-418.042771,-418.041827,-418.080996,9
24418,c1coc2c1CCOC2,1.3283,74.11,-0.2137,0.0195,0.2332,0.139139,27.262,-421.858171,-421.851292,-421.850348,-421.88946,9
24419,c1nc2c(o1)COCC2,1.0898,69.88,-0.2332,0.0027,0.2359,0.127794,26.006,-437.919066,-437.912388,-437.911443,-437.950236,9
24420,c1c[nH]c2c1CCCC2,1.6981,85.6,-0.188,0.0512,0.2392,0.175663,30.276,-366.077554,-366.070169,-366.069224,-366.109106,9
24421,c1[nH]c2c(n1)CCCC2,3.4465,81.2,-0.2044,0.0375,0.2419,0.164432,28.866,-382.138825,-382.131691,-382.130747,-382.17022,9
24422,c1coc2c1CCCC2,0.856,81.28,-0.2051,0.0272,0.2323,0.163233,28.805,-385.947536,-385.940442,-385.939498,-385.978928,9
24423,c1nc2c(o1)CCCC2,1.9439,76.93,-0.2241,0.0109,0.2351,0.151944,27.533,-402.00968,-402.002787,-402.001843,-402.040955,9
24424,c1c[nH]c2c1CCCN2,1.6011,82.12,-0.1722,0.0552,0.2274,0.164281,29.892,-382.116805,-382.109514,-382.10857,-382.148203,9
24425,c1coc2c1CCCN2,1.6943,78.16,-0.1808,0.0359,0.2167,0.151741,28.562,-401.987969,-401.980923,-401.979979,-402.019285,9
24426,c1nc2c(o1)NCCC2,2.6063,73.93,-0.1976,0.0183,0.2159,0.140443,27.248,-418.049173,-418.042351,-418.041406,-418.080346,9
24427,c1c[nH]c2c1NCCC2,2.0349,82.3,-0.1706,0.0527,0.2233,0.164121,30.064,-382.115178,-382.107819,-382.106875,-382.146663,9
24428,c1[nH]c2c(n1)NCCC2,3.5191,78.06,-0.1761,0.0393,0.2154,0.15286,28.738,-398.178629,-398.171491,-398.170546,-398.209997,9
24429,c1coc2c1NCCC2,1.4884,78.05,-0.186,0.0293,0.2152,0.15178,28.499,-401.985105,-401.978083,-401.977139,-402.016393,9
24430,c1nc2c(o1)CCCN2,2.385,73.84,-0.1936,0.0131,0.2067,0.140441,27.314,-418.049166,-418.042305,-418.041361,-418.080379,9
24431,c1coc2c1NCCN2,1.7241,74.68,-0.1764,0.0351,0.2114,0.14048,28.002,-418.024195,-418.017306,-418.016362,-418.05534,9
24432,c1nc2c(o1)NCCN2,2.6442,70.48,-0.1874,0.0167,0.2041,0.129162,26.723,-434.086929,-434.080237,-434.079293,-434.117978,9
24433,c1c[nH]c2c1NCCN2,1.6583,78.66,-0.1658,0.056,0.2218,0.152846,29.551,-398.153569,-398.146342,-398.145398,-398.184884,9
24434,c1[nH]c2c(n1)NCCN2,3.2681,74.44,-0.1739,0.0419,0.2158,0.141637,28.121,-414.21597,-414.209009,-414.208065,-414.247131,9
24435,c1c[nH]c2c1CCCO2,0.8781,78.01,-0.174,0.0622,0.2363,0.151573,29.069,-401.994711,-401.987524,-401.98658,-402.026074,9
24436,c1coc2c1CCCO2,2.1421,73.85,-0.1898,0.0368,0.2266,0.139334,27.401,-421.864567,-421.857738,-421.856793,-421.895723,9
24437,c1[nH]c2c(n1)CCCO2,2.645,73.83,-0.19,0.0451,0.2351,0.140353,27.593,-418.054089,-418.04719,-418.046246,-418.085265,9
24438,c1nc2c(o1)OCCC2,2.2097,69.73,-0.2073,0.0174,0.2247,0.127976,26.124,-437.924606,-437.917989,-437.917044,-437.955638,9
24439,c1c[nH]c2c1OCCC2,2.7437,78.48,-0.1793,0.0479,0.2272,0.151586,28.992,-401.992789,-401.985612,-401.984668,-402.02415,9
24440,c1[nH]c2c(n1)OCCC2,4.6207,74.08,-0.1916,0.0323,0.2238,0.140548,27.388,-418.055484,-418.048621,-418.047677,-418.086638,9
24441,c1coc2c1OCCC2,1.2247,74.27,-0.1961,0.024,0.2201,0.139295,27.347,-421.86183,-421.855018,-421.854074,-421.892976,9
24442,c1nc2c(o1)CCCO2,3.0536,69.92,-0.2101,0.0057,0.2158,0.128107,25.97,-437.924902,-437.918309,-437.917365,-437.955922,9
24443,c1c[nH]c2c1NCCO2,1.6076,74.52,-0.1671,0.0616,0.2286,0.140108,28.703,-418.029576,-418.022468,-418.021524,-418.060827,9
24444,c1coc2c1NCCO2,2.3614,70.38,-0.1817,0.0357,0.2174,0.127944,26.948,-437.898996,-437.892292,-437.891348,-437.930001,9
24445,c1[nH]c2c(n1)NCCO2,3.0931,70.43,-0.1767,0.0436,0.2203,0.128917,27.213,-434.090404,-434.083598,-434.082653,-434.121457,9
24446,c1nc2c(o1)OCCN2,2.6819,66.33,-0.193,0.0155,0.2085,0.116577,25.681,-453.960093,-453.953594,-453.95265,-453.990986,9
24447,c1coc2c1OCCN2,1.8861,70.94,-0.182,0.0289,0.2109,0.127883,26.927,-437.899203,-437.892503,-437.891559,-437.930212,9
24448,c1nc2c(o1)NCCO2,3.3474,66.69,-0.1965,0.0093,0.2057,0.116659,25.53,-453.961198,-453.954731,-453.953787,-453.992066,9
24449,c1c[nH]c2c1OCCN2,2.5987,74.89,-0.1704,0.051,0.2214,0.140204,28.537,-418.029588,-418.022522,-418.021578,-418.060806,9
24450,c1c[nH]c2c1OCCO2,1.8255,70.69,-0.1708,0.0563,0.2271,0.12736,27.838,-437.904494,-437.897506,-437.896562,-437.935676,9
24451,c1[nH]c2c(n1)OCCN2,4.4494,70.57,-0.183,0.0353,0.2182,0.129171,26.897,-434.091369,-434.084644,-434.083699,-434.122353,9
24452,c1[nH]c2c(n1)OCCO2,3.7235,66.54,-0.1837,0.0369,0.2206,0.116317,26.177,-453.965013,-453.958387,-453.957442,-453.995942,9
24453,c1coc2c1OCCO2,1.5381,66.64,-0.1861,0.0297,0.2157,0.115229,26.029,-457.772896,-457.76634,-457.765396,-457.803811,9
24454,c1nc2c(o1)OCCO2,2.581,62.55,-0.2004,0.008,0.2084,0.103935,24.669,-473.833334,-473.827007,-473.826062,-473.864118,9
24455,c1c[nH]c2c1COCO2,1.585,70.46,-0.1848,0.0532,0.238,0.127919,27.252,-437.91337,-437.906507,-437.905563,-437.944517,9
24456,c1[nH]c2c(n1)COCO2,2.7515,66.36,-0.2013,0.0357,0.237,0.116638,25.806,-453.971279,-453.964696,-453.963752,-454.002244,9
24457,c1c[nH]c2c1OCOC2,3.0108,70.86,-0.1913,0.039,0.2302,0.127846,27.208,-437.909903,-437.903018,-437.902074,-437.941102,9
24458,c1coc2c1OCOC2,1.0823,66.76,-0.2084,0.0141,0.2226,0.115519,25.58,-457.777463,-457.770945,-457.77,-457.808439,9
24459,c1[nH]c2c(n1)OCOC2,4.5483,66.59,-0.2042,0.0226,0.2268,0.11675,25.632,-453.971462,-453.964886,-453.963942,-454.002456,9
24460,c1nc2c(o1)COCO2,2.4431,62.55,-0.2232,-0.0049,0.2183,0.104259,24.232,-473.839155,-473.832851,-473.831907,-473.870011,9
24461,c1coc2c1COCO2,1.7763,66.41,-0.2013,0.0271,0.2283,0.115614,25.623,-457.782005,-457.775486,-457.774542,-457.812955,9
24462,c1nc2c(o1)OCOC2,1.2701,62.38,-0.2192,0.0073,0.2264,0.104187,24.387,-473.840351,-473.834033,-473.833089,-473.87119,9
24463,c1cc-2cc[nH]cc2c1,4.1549,90.8,-0.1683,-0.0206,0.1477,0.12923,26.569,-363.682756,-363.676458,-363.675514,-363.713068,9
24464,c1c[nH]cc-2nccc12,5.0927,85.02,-0.1953,-0.0319,0.1634,0.118218,25.029,-379.743931,-379.737899,-379.736955,-379.774089,9
24465,c1c[nH]cc-2cncc12,6.6371,85.08,-0.1796,-0.0401,0.1395,0.117825,25.305,-379.732276,-379.726149,-379.725205,-379.762539,9
24466,c1c[nH]cc-2ccnc12,5.9683,84.56,-0.193,-0.0324,0.1606,0.118156,25.1,-379.74297,-379.736926,-379.735982,-379.773133,9
24467,c1c[nH]cc-2ncnc12,6.5576,78.61,-0.2263,-0.0447,0.1816,0.107171,23.576,-395.806678,-395.800885,-395.799941,-395.836702,9
24468,c1cc-2c[nH]cnc2c1,4.6372,86.18,-0.1812,-0.0347,0.1465,0.117439,25.499,-379.733306,-379.727168,-379.726224,-379.763536,9
24469,c1cnc-2c[nH]cnc12,4.8077,80.35,-0.2105,-0.0467,0.1638,0.106406,23.972,-395.793008,-395.787129,-395.786185,-395.823091,9
24470,c1c-2cncc2nc[nH]1,6.9418,80.39,-0.1935,-0.056,0.1375,0.10592,24.301,-395.780444,-395.774461,-395.773516,-395.810638,9
24471,c1cnc-2nc[nH]cc12,6.7813,80.04,-0.207,-0.0471,0.1599,0.106312,24.042,-395.792691,-395.786802,-395.785858,-395.822775,9
24472,c1c-2ncnc2nc[nH]1,6.7784,74.02,-0.2428,-0.0601,0.1827,0.095266,22.56,-411.854858,-411.849209,-411.848265,-411.884811,9
24473,c1cc-2ccocc2c1,1.2312,85.62,-0.1878,-0.0417,0.1461,0.116335,25.414,-383.54287,-383.536727,-383.535783,-383.573155,9
24474,c1cnc-2coccc12,3.0096,80.26,-0.216,-0.055,0.161,0.105157,23.983,-399.601415,-399.595511,-399.594567,-399.631559,9
24475,c1cocc-2cncc12,3.7192,80.05,-0.2008,-0.0609,0.1399,0.104828,24.252,-399.590801,-399.584802,-399.583858,-399.621056,9
24476,c1cnc-2ccocc12,3.1049,79.68,-0.212,-0.0557,0.1563,0.105051,24.112,-399.600442,-399.594514,-399.59357,-399.630596,9
24477,c1cocc-2ncnc12,3.8316,74.08,-0.246,-0.0697,0.1764,0.093915,22.679,-415.661606,-415.655909,-415.654965,-415.691629,9
24478,c1cc-2cocnc2c1,1.979,80.83,-0.2012,-0.0534,0.1479,0.104522,24.437,-399.596002,-399.589997,-399.589052,-399.626224,9
24479,c1cnc-2cocnc12,1.9266,75.37,-0.232,-0.0675,0.1645,0.093317,23.022,-415.652876,-415.647098,-415.646154,-415.682968,9
24480,c1c-2cocnc2cn1,3.9533,75.17,-0.2157,-0.0741,0.1415,0.092917,23.328,-415.64179,-415.635914,-415.63497,-415.671995,9
24481,c1cnc-2ncocc12,4.2522,74.96,-0.2265,-0.0683,0.1582,0.093187,23.142,-415.652677,-415.64688,-415.645935,-415.682776,9
24482,c1c-2ncnc2nco1,3.8618,69.28,-0.2635,-0.0831,0.1803,0.082007,21.74,-431.712072,-431.706495,-431.70555,-431.74205,9
24483,c1ccc2c(c1)CC=C2,0.667,89.7,-0.2124,-0.0178,0.1946,0.140078,26.763,-347.645969,-347.639578,-347.638633,-347.676434,9
24484,c1cc2c(nc1)CC=C2,1.7624,85.41,-0.2231,-0.0295,0.1936,0.128496,25.691,-363.695228,-363.689001,-363.688057,-363.725593,9
24485,c1cncc2c1C=CC2,2.8337,84.66,-0.2376,-0.037,0.2006,0.128647,25.572,-363.693286,-363.687045,-363.686101,-363.723702,9
24486,c1cncc2c1CC=C2,2.9269,84.75,-0.2259,-0.0303,0.1957,0.128588,25.616,-363.692892,-363.686645,-363.6857,-363.723309,9
24487,c1c2c(ncn1)CC=C2,2.928,80.1,-0.2387,-0.0408,0.1979,0.116838,24.687,-379.744797,-379.738675,-379.737731,-379.775146,9
24488,c1cc2c(nc1)C=CC2,2.4865,85.19,-0.2253,-0.0299,0.1953,0.128588,25.628,-363.695294,-363.689073,-363.688129,-363.725663,9
24489,c1cnc2c(n1)CC=C2,1.2819,81.48,-0.2364,-0.0489,0.1875,0.116665,24.727,-379.74095,-379.734866,-379.733921,-379.771237,9
24490,c1c2c(ncn1)C=CC2,3.4255,79.76,-0.2448,-0.0491,0.1957,0.117039,24.557,-379.74552,-379.739414,-379.73847,-379.77587,9
24491,c1ccc2c(c1)cc[nH]2,2.1557,85.94,-0.1992,-0.003,0.1962,0.129331,26.503,-363.713896,-363.707578,-363.706634,-363.744209,9
24492,c1cc2c(cc[nH]2)nc1,3.9499,81.9,-0.2164,-0.0228,0.1936,0.117814,25.319,-379.762053,-379.75592,-379.754975,-379.792261,9
24493,c1c[nH]c2c1ccnc2,3.696,81.08,-0.2163,-0.0198,0.1964,0.117974,25.197,-379.761349,-379.755218,-379.754274,-379.791587,9
24494,c1c[nH]c2c1ncnc2,4.8037,76.6,-0.2368,-0.0384,0.1984,0.106321,24.146,-395.812348,-395.806364,-395.80542,-395.842511,9
24495,c1cc2cc[nH]c2nc1,1.6253,81.78,-0.2141,-0.0226,0.1915,0.118072,25.115,-379.768592,-379.762535,-379.761591,-379.798738,9
24496,c1c[nH]c2c1nccn2,2.5485,78.13,-0.2291,-0.046,0.183,0.106193,24.126,-395.812867,-395.806965,-395.806021,-395.842921,9
24497,c1c[nH]c2c1cncn2,3.7204,76.36,-0.228,-0.0346,0.1933,0.106575,23.964,-395.819498,-395.813586,-395.812642,-395.849602,9
24498,c1ccc2c(c1)[nH]cn2,3.38,80.86,-0.2231,-0.0127,0.2103,0.118136,25.014,-379.773814,-379.767773,-379.766829,-379.803959,9
24499,c1cc2c(nc1)nc[nH]2,5.504,76.72,-0.2369,-0.0331,0.2039,0.106531,23.855,-395.821361,-395.815504,-395.81456,-395.851398,9
24500,c1cncc2c1[nH]cn2,5.0913,75.98,-0.236,-0.0254,0.2107,0.106664,23.798,-395.820391,-395.814516,-395.813572,-395.850472,9
24501,c1cncc2c1nc[nH]2,3.7194,75.99,-0.2385,-0.0301,0.2084,0.106675,23.778,-395.819976,-395.814103,-395.813158,-395.850059,9
24502,c1c2c(nc[nH]2)ncn1,5.5774,71.44,-0.2493,-0.0494,0.1999,0.094975,22.734,-411.87038,-411.864655,-411.863711,-411.900382,9
24503,c1cc2c([nH]cn2)nc1,1.4947,76.54,-0.2367,-0.0329,0.2038,0.106781,23.694,-395.827045,-395.821238,-395.820294,-395.857047,9
24504,c1cnc2c(n1)[nH]cn2,3.6183,72.78,-0.2456,-0.0571,0.1885,0.094869,22.703,-411.870658,-411.865009,-411.864065,-411.900561,9
24505,c1c2c([nH]cn2)ncn1,3.6134,71.3,-0.2505,-0.0459,0.2045,0.095174,22.603,-411.875924,-411.870244,-411.8693,-411.905892,9
24506,c1ccc2c(c1)cco2,0.6989,80.96,-0.2193,-0.0162,0.2031,0.117025,24.842,-383.583333,-383.57737,-383.576426,-383.61345,9
24507,c1cc2c(cco2)nc1,1.5348,76.81,-0.2348,-0.036,0.1988,0.105485,23.674,-399.630344,-399.624563,-399.623619,-399.660357,9
24508,c1cncc2c1occ2,2.3684,76.12,-0.2322,-0.028,0.2042,0.105547,23.658,-399.630034,-399.624223,-399.623279,-399.660099,9
24509,c1cncc2c1cco2,2.9587,76.18,-0.2413,-0.0348,0.2065,0.105557,23.625,-399.628847,-399.62304,-399.622095,-399.658911,9
24510,c1coc2c1ncnc2,2.8107,71.62,-0.2519,-0.0533,0.1986,0.09389,22.583,-415.67856,-415.672899,-415.671955,-415.70855,9
24511,c1cc2ccoc2nc1,2.7543,76.75,-0.2329,-0.0359,0.1971,0.105616,23.596,-399.635732,-399.629972,-399.629028,-399.665726,9
24512,c1coc2c1nccn2,1.0703,73.03,-0.2476,-0.0599,0.1877,0.093726,22.614,-415.678905,-415.673297,-415.672352,-415.708808,9
24513,c1coc2c1cncn2,3.1658,71.57,-0.2482,-0.0485,0.1997,0.094001,22.537,-415.684991,-415.679348,-415.678403,-415.714958,9
24514,c1ccc2c(c1)nco2,1.2945,75.96,-0.2405,-0.0275,0.213,0.105723,23.532,-399.644019,-399.638263,-399.637319,-399.674024,9
24515,c1cc2c(nc1)nco2,3.3393,71.7,-0.2543,-0.0474,0.2069,0.09408,22.401,-415.690475,-415.684897,-415.683953,-415.720375,9
24516,c1cncc2c1ocn2,2.5384,71.27,-0.2547,-0.0402,0.2145,0.09411,22.42,-415.688884,-415.683266,-415.682321,-415.718843,9
24517,c1cncc2c1nco2,1.4966,71.2,-0.261,-0.0465,0.2145,0.094148,22.377,-415.688132,-415.682519,-415.681575,-415.71809,9
24518,c1c2c(ncn1)nco2,2.9829,66.57,-0.2642,-0.0654,0.1988,0.08242,21.348,-431.737257,-431.731792,-431.730847,-431.767134,9
24519,c1cc2c(nc1)ocn2,1.1517,71.59,-0.2542,-0.0473,0.2069,0.094233,22.331,-415.695058,-415.689495,-415.688551,-415.724944,9
24520,c1cnc2c(n1)nco2,1.1792,67.76,-0.2642,-0.072,0.1922,0.082304,21.351,-431.737427,-431.73202,-431.731075,-431.767217,9
24521,c1c2c(ncn1)ocn2,1.5374,66.57,-0.2673,-0.0609,0.2065,0.082525,21.319,-431.742231,-431.736775,-431.735831,-431.772094,9
24522,c1cc-2ccc[nH]c2c1,3.2675,90.88,-0.1723,-0.0373,0.135,0.129166,26.445,-363.68117,-363.674918,-363.673974,-363.711437,9
24523,c1cc-2ccnc2[nH]c1,3.6045,84.84,-0.1991,-0.0479,0.1512,0.11824,24.854,-379.748043,-379.742066,-379.741121,-379.778149,9
24524,c1cc-2cncc2[nH]c1,5.6456,84.91,-0.1824,-0.0576,0.1248,0.117733,25.184,-379.729353,-379.723271,-379.722327,-379.75957,9
24525,c1cc-2nccc2[nH]c1,5.1843,85.15,-0.2009,-0.0471,0.1538,0.118075,24.982,-379.742793,-379.736787,-379.735843,-379.772918,9
24526,c1cc-2ncnc2[nH]c1,5.1524,78.9,-0.2349,-0.0587,0.1762,0.107108,23.452,-395.810987,-395.805232,-395.804288,-395.840972,9
24527,c1cc-2[nH]ccnc2c1,4.297,87.14,-0.1857,-0.0581,0.1275,0.117237,25.475,-379.723535,-379.71744,-379.716496,-379.753704,9
24528,c1cnc-2[nH]ccnc12,3.5876,81.01,-0.2154,-0.07,0.1454,0.106247,23.929,-395.788692,-395.78286,-395.781916,-395.818705,9
24529,c1cnc-2cncc2[nH]1,6.0296,81.52,-0.1961,-0.0801,0.116,0.105611,24.314,-395.768386,-395.762445,-395.761501,-395.79851,9
24530,c1cnc-2ncc[nH]c12,6.4721,81.41,-0.215,-0.069,0.146,0.106067,24.034,-395.784418,-395.778565,-395.77762,-395.814445,9
24531,c1cnc-2ncnc2[nH]1,5.756,75.07,-0.2503,-0.0819,0.1683,0.09506,22.539,-411.85083,-411.845221,-411.844276,-411.880718,9
24532,c1cc-2cnc[nH]c2c1,2.8599,85.05,-0.1886,-0.0469,0.1417,0.117703,25.198,-379.734238,-379.728141,-379.727197,-379.76446,9
24533,c1cnc-2[nH]cncc12,1.87,79.34,-0.214,-0.0586,0.1555,0.106616,23.719,-395.799067,-395.793221,-395.792277,-395.82914,9
24534,c1c-2cnc[nH]c2cn1,4.1994,79.06,-0.2003,-0.0676,0.1327,0.106207,24.002,-395.781214,-395.775265,-395.774321,-395.811404,9
24535,c1cnc-2cnc[nH]c12,4.937,79.65,-0.2196,-0.0578,0.1619,0.10647,23.807,-395.79368,-395.787813,-395.786869,-395.823767,9
24536,c1c-2ncnc2[nH]cn1,3.9762,73.68,-0.2501,-0.0703,0.1797,0.09536,22.372,-411.859812,-411.854177,-411.853233,-411.889768,9
24537,c1cc-2cccoc2c1,2.074,86.21,-0.1908,-0.0598,0.131,0.11605,25.545,-383.538305,-383.532148,-383.531204,-383.568568,9
24538,c1cc-2ccnc2oc1,3.8887,80.44,-0.2183,-0.0724,0.1459,0.104949,24.119,-399.601524,-399.595611,-399.594667,-399.631634,9
24539,c1cc-2cncc2oc1,4.7642,80.27,-0.2025,-0.0805,0.122,0.104587,24.331,-399.584584,-399.578582,-399.577638,-399.614813,9
24540,c1cc-2nccc2oc1,3.2542,81.03,-0.2205,-0.0711,0.1494,0.104913,24.087,-399.598341,-399.592433,-399.591489,-399.628454,9
24541,c1cc-2ncnc2oc1,4.2927,74.91,-0.2515,-0.0846,0.1669,0.09379,22.708,-415.663051,-415.657366,-415.656422,-415.693031,9
24542,c1cc-2nccoc2c1,1.7101,82.06,-0.2066,-0.0817,0.1249,0.104105,24.65,-399.57898,-399.572961,-399.572017,-399.609156,9
24543,c1cnc-2occnc12,2.094,76.43,-0.2371,-0.0959,0.1412,0.092902,23.29,-415.640248,-415.634464,-415.633519,-415.670271,9
24544,c1coc-2cncc2n1,3.7987,76.63,-0.2193,-0.1038,0.1155,0.092467,23.548,-415.621795,-415.615911,-415.614967,-415.651946,9
24545,c1cnc-2nccoc12,3.9094,77.0,-0.2369,-0.0942,0.1426,0.092863,23.221,-415.63812,-415.632347,-415.631402,-415.668144,9
24546,c1coc-2ncnc2n1,3.5943,70.96,-0.2701,-0.1093,0.1608,0.081674,21.897,-431.70075,-431.695192,-431.694248,-431.73064,9
24547,c1cc-2cncoc2c1,0.3848,80.23,-0.2061,-0.07,0.1361,0.104542,24.421,-399.593172,-399.58714,-399.586196,-399.62341,9
24548,c1cnc-2ocncc12,1.8728,74.77,-0.2324,-0.0836,0.1488,0.093309,23.073,-415.654731,-415.648926,-415.647981,-415.684829,9
24549,c1c-2cncoc2cn1,2.6038,74.24,-0.2198,-0.091,0.1288,0.093015,23.26,-415.63823,-415.632332,-415.631388,-415.668456,9
24550,c1cnc-2cncoc12,2.4469,75.26,-0.2388,-0.0822,0.1566,0.093264,23.038,-415.651045,-415.645245,-415.6443,-415.681146,9
24551,c1c-2ncnc2ocn1,2.2523,69.45,-0.269,-0.0967,0.1722,0.08202,21.73,-431.71401,-431.708418,-431.707474,-431.743988,9
24552,N1C=CC=CC=CC=C1,0.3589,88.14,-0.2004,-0.0326,0.1678,0.149403,30.632,-364.777621,-364.770002,-364.769058,-364.809218,9
24553,N1C=CC=CC=CN=C1,2.7082,92.99,-0.1965,-0.0163,0.1803,0.13915,29.427,-380.869197,-380.861557,-380.860613,-380.901557,9
24554,N1C=CC=CC=NC=C1,1.8677,85.74,-0.2018,-0.0515,0.1502,0.138377,29.27,-380.824658,-380.817435,-380.81649,-380.855821,9
24555,c1ccnccc[nH]c1,3.8711,93.4,-0.1928,-0.0223,0.1705,0.139319,29.363,-380.862203,-380.85459,-380.853645,-380.894531,9
24556,N1C=CC=CN=CN=C1,3.9081,84.07,-0.2047,-0.0121,0.1925,0.127025,28.734,-396.931743,-396.924205,-396.923261,-396.963717,9
24557,c1c[nH]cnccnc1,4.2671,85.91,-0.1915,-0.0279,0.1636,0.126863,28.77,-396.917954,-396.910394,-396.90945,-396.95008,9
24558,N1C=CC=NC=NC=C1,2.8918,84.05,-0.2043,-0.0567,0.1476,0.125824,28.688,-396.894122,-396.886703,-396.885759,-396.926029,9
24559,N1C=CN=CC=CN=C1,2.2219,85.34,-0.2042,-0.0265,0.1777,0.12672,28.861,-396.922439,-396.914877,-396.913933,-396.954466,9
24560,c1cnccncc[nH]1,2.8036,89.86,-0.1936,-0.0428,0.1508,0.126577,28.894,-396.902768,-396.89514,-396.894196,-396.935249,9
24561,N1C=CN=CN=CN=C1,3.5161,77.84,-0.2186,-0.0206,0.198,0.115651,27.576,-412.994181,-412.986872,-412.985928,-413.025857,9
24562,c1ccnc[nH]cnc1,2.5927,86.19,-0.1988,-0.0187,0.1801,0.126815,28.776,-396.928178,-396.920635,-396.919691,-396.960246,9
24563,c1cncnc[nH]cn1,4.2362,79.7,-0.1982,-0.03,0.1682,0.115149,27.798,-412.985625,-412.978258,-412.977314,-413.017414,9
24564,c1ccccoccc1,0.1984,89.81,-0.2169,-0.0227,0.1942,0.137359,29.578,-384.674793,-384.666996,-384.666052,-384.707609,9
24565,O1C=CC=CC=CN=C1,1.1767,83.66,-0.2108,-0.0167,0.1941,0.125352,28.821,-400.739895,-400.732292,-400.731347,-400.772136,9
24566,c1ccnccocc1,1.895,82.45,-0.2143,-0.0412,0.1731,0.125193,28.85,-400.725621,-400.717973,-400.717028,-400.757983,9
24567,c1ccocccnc1,1.1852,82.52,-0.2152,-0.0286,0.1866,0.125222,28.819,-400.729345,-400.721716,-400.720772,-400.761667,9
24568,O1C=CC=CN=CN=C1,1.7898,77.55,-0.2195,-0.0191,0.2004,0.113976,27.664,-416.8018,-416.794461,-416.793517,-416.8336,9
24569,c1cnccncoc1,2.3809,78.54,-0.2041,-0.032,0.1721,0.113489,27.901,-416.788654,-416.78118,-416.780236,-416.820843,9
24570,c1cncnccoc1,2.2244,77.11,-0.2245,-0.045,0.1795,0.113821,27.685,-416.788897,-416.781547,-416.780603,-416.820721,9
24571,O1C=CN=CC=CN=C1,1.2697,78.34,-0.2187,-0.0364,0.1823,0.113639,27.857,-416.791306,-416.783932,-416.782987,-416.823139,9
24572,c1cnccoccn1,0.8799,77.74,-0.2096,-0.0467,0.1628,0.113,28.19,-416.768695,-416.761109,-416.760165,-416.801164,9
24573,O1C=CN=CN=CN=C1,1.7463,72.26,-0.2316,-0.0338,0.1979,0.102704,26.443,-432.861477,-432.854407,-432.853463,-432.892942,9
24574,c1ccncocnc1,0.5024,79.45,-0.2104,-0.0185,0.1919,0.113638,27.886,-416.803116,-416.795677,-416.794733,-416.835209,9
24575,O1C=NC=CN=CN=C1,2.1424,73.93,-0.2108,-0.0317,0.1791,0.102175,26.755,-432.860042,-432.852831,-432.851887,-432.891802,9
24576,c1cc2n(c1)CC=CC2,1.9179,83.85,-0.1918,0.0209,0.2127,0.151367,28.254,-364.865386,-364.858281,-364.857336,-364.897124,9
24577,c1c2n(cn1)CC=CC2,4.0289,79.01,-0.2105,0.0117,0.2222,0.140359,26.792,-380.924529,-380.917657,-380.916712,-380.956164,9
24578,c1cn2c(n1)CC=CC2,3.5856,79.02,-0.2119,0.0127,0.2246,0.140261,26.894,-380.928108,-380.921272,-380.920328,-380.959538,9
24579,c1cc([nH]c1)C2CCC2,1.8212,87.2,-0.192,0.0469,0.2389,0.173815,31.106,-366.040947,-366.032912,-366.031967,-366.074955,9
24580,c1cc(oc1)C2CCC2,0.3923,83.33,-0.2105,0.0195,0.23,0.161399,29.674,-385.912672,-385.904961,-385.904016,-385.945627,9
24581,c1c([nH]cn1)C2CCC2,3.765,81.92,-0.2126,0.0328,0.2454,0.16266,29.658,-382.100165,-382.092365,-382.091421,-382.133635,9
24582,c1c(ocn1)C2CCC2,2.139,78.73,-0.2326,0.0038,0.2364,0.150196,28.336,-401.973235,-401.965709,-401.964765,-402.006104,9
24583,c1cnc([nH]1)C2CCC2,3.3824,82.57,-0.2128,0.0308,0.2436,0.162527,29.791,-382.102944,-382.095168,-382.094224,-382.136162,9
24584,c1coc(n1)C2CCC2,1.1053,78.79,-0.2331,0.0063,0.2393,0.150049,28.429,-401.974543,-401.966934,-401.96599,-402.008495,9
24585,C1CC(O1)C1=CC=CN1,1.818,79.96,-0.1992,0.0324,0.2315,0.150189,29.196,-401.965488,-401.957778,-401.956834,-401.998549,9
24586,C1CC(O1)C1=CC=CO1,1.7127,76.08,-0.2223,0.0037,0.226,0.137575,27.863,-421.832368,-421.824847,-421.823902,-421.865413,9
24587,C1CC(O1)C1=CN=CN1,4.4557,75.16,-0.2184,0.0214,0.2398,0.1387,27.942,-418.020055,-418.012421,-418.011477,-418.05358,9
24588,C1CC(O1)C1=CN=CO1,2.8696,70.77,-0.238,-0.0012,0.2369,0.12613,26.659,-437.890817,-437.883392,-437.882448,-437.924186,9
24589,C1CC(O1)C1=NC=CN1,2.8714,74.62,-0.2165,0.0266,0.243,0.138869,27.861,-418.026328,-418.018794,-418.01785,-418.059535,9
24590,C1CC(O1)C1=NC=CO1,1.3213,70.99,-0.2442,-0.0097,0.2345,0.126201,26.647,-437.891985,-437.884602,-437.883657,-437.92524,9
24591,c1cc([nH]c1)N2CCC2,2.2251,84.27,-0.168,0.0575,0.2255,0.161938,30.56,-382.079226,-382.071222,-382.070278,-382.112546,9
24592,c1cc(oc1)N2CCC2,1.7198,80.96,-0.1758,0.0395,0.2153,0.149489,29.135,-401.95192,-401.944179,-401.943234,-401.984935,9
24593,c1c(ocn1)N2CCC2,3.4207,76.63,-0.1931,0.0219,0.2151,0.138309,27.757,-418.011984,-418.004446,-418.003501,-418.044909,9
24594,c1cnc([nH]1)N2CCC2,3.4788,79.78,-0.1825,0.0517,0.2342,0.150744,29.251,-398.145529,-398.137725,-398.136781,-398.178518,9
24595,c1coc(n1)N2CCC2,2.1315,76.35,-0.1957,0.0308,0.2265,0.138474,27.788,-418.019168,-418.011626,-418.010682,-418.051936,9
24596,c1cc([nH]c1)C2COC2,2.8058,79.05,-0.2018,0.0372,0.239,0.150107,29.254,-401.958481,-401.950662,-401.949717,-401.992094,9
24597,c1cc(oc1)C2COC2,2.1443,75.24,-0.2207,0.0094,0.2301,0.137668,27.822,-421.829487,-421.82197,-421.821026,-421.862514,9
24598,c1c([nH]cn1)C2COC2,3.8914,74.35,-0.2217,0.0238,0.2455,0.138807,27.835,-418.016724,-418.009076,-418.008132,-418.050957,9
24599,c1c(ocn1)C2COC2,0.6745,70.78,-0.2435,-0.0066,0.2369,0.126413,26.502,-437.889368,-437.882026,-437.881082,-437.922347,9
24600,c1cnc([nH]1)C2COC2,1.7802,74.03,-0.2189,0.026,0.2448,0.13912,27.664,-418.021141,-418.013781,-418.012837,-418.053664,9
24601,c1coc(n1)C2COC2,2.7453,70.82,-0.2433,-0.0045,0.2388,0.12625,26.608,-437.890426,-437.883019,-437.882075,-437.92425,9
24602,c1c[nH]cc1C2CCC2,1.8292,86.1,-0.1975,0.0457,0.2432,0.173765,31.201,-366.038526,-366.030469,-366.029525,-366.072771,9
24603,c1c(nc[nH]1)C2CCC2,3.2599,81.68,-0.2145,0.0361,0.2506,0.162458,29.831,-382.100513,-382.092695,-382.091751,-382.134143,9
24604,c1cocc1C2CCC2,0.8637,81.15,-0.2176,0.0242,0.2418,0.161383,29.703,-385.906575,-385.898831,-385.897887,-385.939832,9
24605,c1c(nco1)C2CCC2,1.2629,77.1,-0.2366,0.0075,0.2441,0.150028,28.445,-401.969765,-401.962199,-401.961255,-402.002928,9
24606,C1CC(O1)C1=CNC=C1,1.9658,78.59,-0.2024,0.0447,0.2472,0.150012,29.423,-401.962074,-401.954255,-401.95331,-401.995439,9
24607,C1CC(O1)C1=CNC=N1,2.8902,74.16,-0.2188,0.0324,0.2511,0.138702,28.031,-418.023479,-418.01588,-418.014936,-418.056739,9
24608,C1CC(O1)C1=COC=C1,2.0293,73.87,-0.2214,0.0195,0.2409,0.137542,27.952,-421.828892,-421.821338,-421.820394,-421.862074,9
24609,C1CC(O1)C1=COC=N1,1.2635,69.62,-0.2409,0.0031,0.244,0.126215,26.68,-437.891536,-437.884162,-437.883218,-437.924644,9
24610,c1c[nH]cc1N2CCC2,1.4075,83.72,-0.1666,0.0556,0.2222,0.161821,30.75,-382.077494,-382.069468,-382.068524,-382.110522,9
24611,c1c(nc[nH]1)N2CCC2,2.7559,79.89,-0.1746,0.0407,0.2153,0.150739,29.248,-398.142529,-398.134775,-398.133831,-398.175339,9
24612,c1cocc1N2CCC2,1.8176,79.3,-0.1847,0.0297,0.2145,0.149546,29.091,-401.94589,-401.938201,-401.937256,-401.97873,9
24613,c1c(nco1)N2CCC2,1.6981,75.49,-0.1929,0.0131,0.206,0.138373,27.792,-418.011843,-418.00434,-418.003396,-418.044555,9
24614,c1c[nH]cc1C2COC2,3.1084,77.98,-0.2065,0.0366,0.2431,0.150091,29.313,-401.957085,-401.949223,-401.948279,-401.990929,9
24615,c1c(nc[nH]1)C2COC2,3.9924,73.88,-0.2236,0.0234,0.2471,0.138686,27.94,-418.01866,-418.010988,-418.010044,-418.052787,9
24616,c1cocc1C2COC2,1.7595,73.48,-0.2257,0.0092,0.235,0.137542,27.866,-421.823541,-421.815892,-421.814948,-421.858095,9
24617,c1c(nco1)C2COC2,1.7057,69.28,-0.2468,-0.0018,0.245,0.12617,26.624,-437.886559,-437.879089,-437.878145,-437.920565,9
24618,c1ccn(c1)C2CCC2,2.0676,86.05,-0.1999,0.0459,0.2458,0.173718,30.608,-366.036087,-366.028267,-366.027323,-366.069139,9
24619,c1cn(cn1)C2CCC2,4.0655,81.1,-0.2188,0.0314,0.2502,0.162561,29.193,-382.095075,-382.087425,-382.086481,-382.128283,9
24620,c1ccn(c1)C2COC2,1.2146,78.13,-0.209,0.0354,0.2444,0.1498,28.789,-401.951681,-401.943965,-401.943021,-401.985318,9
24621,c1cn(cn1)C2COC2,3.1679,73.32,-0.2283,0.0203,0.2486,0.138589,27.405,-418.009806,-418.002278,-418.001334,-418.043376,9
24622,c1cc2n(c1)C3(C2)CC3,2.1321,84.51,-0.1957,0.054,0.2497,0.14946,29.205,-364.797368,-364.790043,-364.789098,-364.829407,9
24623,c1c2n(cn1)C3(C2)CC3,4.2224,79.82,-0.2148,0.04,0.2548,0.138425,27.737,-380.853888,-380.846842,-380.845897,-380.885489,9
24624,c1cn2c(n1)CC23CC3,3.9636,79.52,-0.2136,0.0421,0.2557,0.13812,27.944,-380.854999,-380.847858,-380.846913,-380.886966,9
24625,c1cc2n(c1)CC23CC3,2.0371,85.39,-0.1908,0.0529,0.2438,0.149812,29.049,-364.796611,-364.789239,-364.788295,-364.828816,9
24626,c1cn2c(n1)C3(C2)CC3,3.6484,80.54,-0.2091,0.0414,0.2505,0.138545,27.759,-380.855092,-380.847896,-380.846952,-380.887235,9
24627,c1c2n(cn1)CC23CC3,4.1351,80.64,-0.2098,0.0401,0.2498,0.138793,27.595,-380.853178,-380.846111,-380.845167,-380.884834,9
24628,C1NC11CN2C=CC=C12,0.9309,81.86,-0.1984,0.0415,0.2399,0.138701,28.055,-380.83936,-380.832215,-380.831271,-380.871185,9
24629,C1NC11CN2C=CN=C12,2.4473,77.06,-0.2159,0.0294,0.2453,0.127404,26.778,-396.897302,-396.890331,-396.889387,-396.929061,9
24630,C1NC11CN2C=NC=C12,2.7845,77.09,-0.2171,0.0302,0.2474,0.127603,26.638,-396.895358,-396.888477,-396.887532,-396.926857,9
24631,C1OC11CN2C=CC=C12,2.2179,78.05,-0.2067,0.0337,0.2404,0.125935,27.237,-400.72098,-400.71398,-400.713035,-400.752644,9
24632,C1OC11CN2C=CN=C12,3.8676,73.28,-0.2249,0.0191,0.2439,0.114572,25.986,-416.776987,-416.770178,-416.769234,-416.808496,9
24633,C1OC11CN2C=NC=C12,3.6501,73.22,-0.2259,0.0227,0.2485,0.114793,25.847,-416.776311,-416.769555,-416.76861,-416.807721,9
24634,c1ccc(cc1)C2CC2,0.4876,90.87,-0.2251,0.0023,0.2274,0.162416,29.737,-348.812162,-348.804709,-348.803765,-348.844408,9
24635,c1cnccc1C2CC2,2.9161,86.18,-0.2476,-0.018,0.2297,0.150942,28.58,-364.861195,-364.853872,-364.852928,-364.893449,9
24636,c1cc(cnc1)C2CC2,2.4081,86.45,-0.2379,-0.0173,0.2206,0.150873,28.633,-364.859521,-364.852191,-364.851247,-364.891771,9
24637,c1cnc(cn1)C2CC2,0.9788,83.02,-0.2426,-0.0425,0.2001,0.138862,27.77,-380.906703,-380.899475,-380.898531,-380.938887,9
24638,c1c(cncn1)C2CC2,3.0158,81.63,-0.2462,-0.0371,0.2091,0.139142,27.673,-380.910218,-380.90297,-380.902026,-380.942487,9
24639,c1ccnc(c1)C2CC2,1.7045,86.86,-0.2377,-0.0162,0.2215,0.150736,28.721,-364.862531,-364.855206,-364.854262,-364.89471,9
24640,c1cnc(nc1)C2CC2,1.2843,82.9,-0.244,-0.0346,0.2094,0.13907,27.696,-380.918194,-380.91099,-380.910046,-380.950295,9
24641,c1cnc(cn1)C2CC2,0.9788,83.02,-0.2426,-0.0425,0.2001,0.138862,27.77,-380.906703,-380.899475,-380.898531,-380.938887,9
24642,c1cncnc1C2CC2,2.8417,81.84,-0.2465,-0.0318,0.2147,0.139156,27.676,-380.914634,-380.907412,-380.906467,-380.946811,9
24643,c1ncnc(n1)C2CC2,1.3442,77.78,-0.2642,-0.0457,0.2184,0.127565,26.664,-396.973109,-396.966001,-396.965057,-397.005184,9
24644,c1ccc(cc1)N2CC2,1.3608,88.17,-0.2058,0.0044,0.2103,0.150453,28.886,-364.849537,-364.842189,-364.841245,-364.88167,9
24645,c1cc(cnc1)N2CC2,2.8567,83.95,-0.2178,-0.0178,0.2,0.138936,27.757,-380.896541,-380.889328,-380.888383,-380.92865,9
24646,c1cnc(cn1)N2CC2,1.7847,80.74,-0.2288,-0.0407,0.1881,0.127098,26.799,-396.947554,-396.940441,-396.939497,-396.979694,9
24647,c1c(cncn1)N2CC2,3.4564,79.33,-0.2316,-0.0365,0.1951,0.127216,26.795,-396.946361,-396.939235,-396.938291,-396.978487,9
24648,c1ccnc(c1)N2CC2,1.7922,84.44,-0.2171,-0.0152,0.2019,0.138965,27.761,-380.903658,-380.896443,-380.895499,-380.935807,9
24649,c1cnc(nc1)N2CC2,1.4847,80.42,-0.2297,-0.0324,0.1972,0.127396,26.727,-396.957442,-396.950352,-396.949408,-396.989424,9
24650,c1cnc(cn1)N2CC2,1.7847,80.74,-0.2288,-0.0407,0.1881,0.127098,26.799,-396.947554,-396.940441,-396.939497,-396.979694,9
24651,c1cncnc1N2CC2,3.1087,79.62,-0.2392,-0.0253,0.2139,0.127505,26.68,-396.956806,-396.949709,-396.948765,-396.988833,9
24652,c1ncnc(n1)N2CC2,2.2995,75.34,-0.2533,-0.0412,0.212,0.115989,25.666,-413.013837,-413.006851,-413.005907,-413.045748,9
24653,C1NC1C1=CC=CC=C1,1.589,87.03,-0.2293,0.0025,0.2318,0.151255,28.724,-364.853058,-364.845748,-364.844803,-364.885259,9
24654,C1NC1C1=CC=NC=C1,3.6709,82.26,-0.2472,-0.02,0.2273,0.139754,27.579,-380.901366,-380.894196,-380.893252,-380.933506,9
24655,C1NC1C1=CN=CC=C1,3.6885,82.58,-0.2393,-0.0184,0.2209,0.139692,27.637,-380.89976,-380.892567,-380.891623,-380.931986,9
24656,C1NC1C1=CN=CC=N1,1.952,78.92,-0.2402,-0.044,0.1962,0.127721,26.756,-396.947123,-396.940047,-396.939102,-396.979233,9
24657,C1NC1C1=CN=CN=C1,3.7836,77.68,-0.2453,-0.0359,0.2094,0.127992,26.673,-396.950384,-396.943282,-396.942338,-396.98259,9
24658,C1NC1C1=NC=CC=C1,0.6364,82.82,-0.2403,-0.0176,0.2227,0.13964,27.681,-380.903707,-380.896542,-380.895597,-380.935781,9
24659,C1NC1C1=NC=CC=N1,1.3888,78.87,-0.2455,-0.0362,0.2093,0.127756,26.766,-396.953159,-396.946074,-396.94513,-396.985244,9
24660,C1NC1C1=NC=CN=C1,1.952,78.92,-0.2402,-0.044,0.1962,0.127721,26.756,-396.947123,-396.940047,-396.939102,-396.979233,9
24661,C1NC1C1=NC=NC=C1,2.7687,77.76,-0.2476,-0.0351,0.2125,0.128011,26.656,-396.955022,-396.947962,-396.947018,-396.987062,9
24662,C1NC1C1=NC=NC=N1,1.991,73.71,-0.2602,-0.0499,0.2103,0.1162,25.75,-413.007109,-413.000117,-412.999173,-413.039171,9
24663,C1OC1C1=CC=CC=C1,1.6412,82.97,-0.239,-0.0074,0.2316,0.13843,27.937,-384.735,-384.727789,-384.726845,-384.767127,9
24664,C1OC1C1=CC=NC=C1,2.4974,78.22,-0.2543,-0.0299,0.2245,0.126894,26.808,-400.78239,-400.775319,-400.774374,-400.814449,9
24665,C1OC1C1=CN=CC=C1,3.1951,78.56,-0.2514,-0.0267,0.2247,0.12685,26.857,-400.781178,-400.774085,-400.773141,-400.813311,9
24666,C1OC1C1=CN=CC=N1,1.6741,74.86,-0.2496,-0.0527,0.1969,0.11486,25.979,-416.827652,-416.820678,-416.819734,-416.859671,9
24667,C1OC1C1=CN=CN=C1,2.6135,73.69,-0.2539,-0.0442,0.2097,0.115124,25.906,-416.830939,-416.823931,-416.822987,-416.863069,9
24668,C1OC1C1=NC=CC=C1,1.8596,78.7,-0.2515,-0.0262,0.2253,0.126794,26.901,-400.784876,-400.777814,-400.77687,-400.816867,9
24669,C1OC1C1=NC=CC=N1,2.8556,74.75,-0.2544,-0.044,0.2105,0.114979,25.949,-416.834023,-416.827055,-416.826111,-416.866022,9
24670,C1OC1C1=NC=CN=C1,1.6741,74.86,-0.2496,-0.0527,0.1969,0.11486,25.979,-416.827652,-416.820678,-416.819734,-416.859671,9
24671,C1OC1C1=NC=NC=C1,1.7582,73.68,-0.2556,-0.0448,0.2108,0.115131,25.89,-416.835239,-416.82828,-416.827336,-416.867195,9
24672,C1OC1C1=NC=NC=N1,1.5917,69.62,-0.2758,-0.0606,0.2152,0.103378,24.95,-432.886976,-432.880094,-432.87915,-432.918971,9
24673,c1coc(=NC2CC2)[nH]1,3.1557,77.13,-0.1814,0.0291,0.2106,0.136627,30.563,-418.001461,-417.993297,-417.992353,-418.034735,9
24674,c1coc(=NC2CC2)o1,3.032,72.5,-0.2083,0.0152,0.2235,0.124691,28.628,-437.871419,-437.863845,-437.862901,-437.904016,9
24675,c1cc2n(c1)C=CCC2,1.3178,86.65,-0.1977,0.0005,0.1982,0.15173,28.213,-364.870249,-364.863371,-364.862426,-364.90132,9
24676,c1c2n(cn1)C=CCC2,3.6133,81.42,-0.2177,-0.0124,0.2053,0.140647,26.777,-380.928529,-380.921863,-380.920919,-380.959508,9
24677,c1cn2c(n1)CCC=C2,3.1788,81.04,-0.2111,-0.012,0.1991,0.140372,26.973,-380.930426,-380.923729,-380.922784,-380.961412,9
24678,c1cc2n(c1)C=CCN2,2.0238,82.94,-0.1874,-0.0005,0.1869,0.140076,27.912,-380.906991,-380.900144,-380.8992,-380.93806,9
24679,c1cc2n(c1)C=CCO2,2.2502,79.19,-0.188,-0.0066,0.1814,0.127361,26.997,-400.782634,-400.775915,-400.774971,-400.813661,9
24680,c1c2n(cn1)C=CCO2,4.2796,74.24,-0.2072,-0.0209,0.1863,0.116254,25.519,-416.838982,-416.832494,-416.83155,-416.869901,9
24681,c1cn2c(n1)OCC=C2,4.3494,73.53,-0.2053,-0.0183,0.1871,0.116176,25.601,-416.8446,-416.838092,-416.837148,-416.875531,9
24682,c1ccc2c(c1)CCC2,0.5263,89.31,-0.2278,0.0031,0.2309,0.163918,28.297,-348.848025,-348.841156,-348.840212,-348.879112,9
24683,c1ccc2c(c1)CCN2,1.5511,87.11,-0.1891,0.008,0.1972,0.152683,27.895,-364.893263,-364.886505,-364.88556,-364.924165,9
24684,c1ccc2c(c1)CCO2,1.4899,82.31,-0.2075,0.0006,0.2081,0.140003,26.833,-384.771147,-384.764441,-384.763496,-384.802325,9
24685,c1cc2c(nc1)CCC2,2.0704,85.03,-0.2388,-0.0192,0.2196,0.152334,27.244,-364.897576,-364.890848,-364.889904,-364.928616,9
24686,c1cc2c(nc1)NCC2,2.3728,83.01,-0.1989,-0.0102,0.1887,0.141279,26.782,-380.948858,-380.94225,-380.941306,-380.979698,9
24687,c1cc2c(nc1)OCC2,3.4711,77.97,-0.2211,-0.0202,0.2009,0.128616,25.617,-400.824617,-400.81805,-400.817106,-400.855896,9
24688,c1cncc2c1CCC2,2.7582,84.48,-0.2447,-0.0145,0.2302,0.152456,27.169,-364.895559,-364.888824,-364.88788,-364.926617,9
24689,c1cncc2c1CCN2,3.4617,82.52,-0.2023,-0.0117,0.1906,0.141177,26.753,-380.939953,-380.933339,-380.932394,-380.970816,9
24690,c1cncc2c1CCO2,3.6651,77.85,-0.2224,-0.0197,0.2027,0.128453,25.704,-400.81669,-400.810109,-400.809165,-400.847908,9
24691,c1cncc2c1OCC2,2.8872,77.53,-0.2337,-0.0086,0.2251,0.128646,25.627,-400.820326,-400.813719,-400.812774,-400.851716,9
24692,c1c2c(ncn1)CCC2,2.946,79.86,-0.2441,-0.0339,0.2102,0.140751,26.246,-380.947907,-380.941279,-380.940335,-380.978942,9
24693,c1c2c(ncn1)NCC2,4.0109,77.75,-0.2209,-0.0179,0.203,0.129769,25.792,-397.002444,-396.995896,-396.994952,-397.033356,9
24694,c1c2c(ncn1)OCC2,3.9627,72.86,-0.2472,-0.0302,0.217,0.117087,24.538,-416.876769,-416.870228,-416.869284,-416.908777,9
24695,c1cc2c(nc1)CCN2,2.8174,83.21,-0.1987,-0.012,0.1867,0.141045,26.875,-380.942521,-380.935905,-380.934961,-380.973365,9
24696,c1cc2c(nc1)CCO2,1.1887,78.32,-0.2182,-0.0201,0.1981,0.128345,25.786,-400.819546,-400.812949,-400.812005,-400.850885,9
24697,c1cnc2c(n1)CCC2,0.9397,81.2,-0.2374,-0.0446,0.1928,0.140424,26.358,-380.943446,-380.93684,-380.935895,-380.97444,9
24698,c1cnc2c(n1)CCN2,2.2763,79.47,-0.2092,-0.0328,0.1765,0.129282,25.978,-396.994933,-396.988418,-396.987474,-397.025759,9
24699,c1cnc2c(n1)CCO2,1.9531,74.36,-0.2328,-0.0443,0.1885,0.116597,24.751,-416.869667,-416.863164,-416.86222,-416.901332,9
24700,c1c2c(ncn1)CCN2,3.8873,78.28,-0.2134,-0.0291,0.1843,0.129376,25.88,-396.992054,-396.985542,-396.984598,-397.022893,9
24701,c1c2c(ncn1)CCO2,3.063,73.54,-0.2354,-0.0381,0.1974,0.116622,24.8,-416.867871,-416.861353,-416.860409,-416.899376,9
24702,c1cnc2c(n1)CNC2,0.8675,76.94,-0.2288,-0.0496,0.1793,0.129216,25.689,-396.976418,-396.96985,-396.968906,-397.007485,9
24703,c1ccc2c(c1)OCO2,0.4389,75.04,-0.2039,0.004,0.2079,0.115815,25.418,-420.692654,-420.686127,-420.685182,-420.723917,9
24704,c1cc2c(nc1)OCO2,2.1662,70.99,-0.2154,-0.0179,0.1975,0.104377,24.22,-436.745278,-436.738896,-436.737951,-436.776746,9
24705,c1cncc2c1OCO2,2.6564,70.7,-0.2239,-0.0111,0.2128,0.104298,24.229,-436.739271,-436.732818,-436.731874,-436.771213,9
24706,c1c2c(ncn1)OCO2,2.9045,66.25,-0.2372,-0.0311,0.2061,0.092911,23.112,-452.794425,-452.788239,-452.787295,-452.825466,9
24707,c1cnc2c(n1)OCO2,1.0939,67.08,-0.2303,-0.0423,0.188,0.092796,23.162,-452.794478,-452.788347,-452.787403,-452.825352,9
24708,c1ccc2c(c1)COC2,1.4168,81.71,-0.2308,-0.0075,0.2233,0.139592,26.76,-384.762405,-384.755519,-384.754574,-384.794251,9
24709,c1cncc2c1COC2,1.2274,77.07,-0.2473,-0.0253,0.222,0.128111,25.631,-400.80865,-400.801917,-400.800972,-400.840373,9
24710,c1cc2c(nc1)COC2,2.4484,77.56,-0.2393,-0.0309,0.2084,0.127961,25.698,-400.8107,-400.803926,-400.802982,-400.842937,9
24711,c1cnc2c(n1)COC2,1.0727,73.86,-0.2491,-0.0574,0.1917,0.115935,24.83,-416.854819,-416.848137,-416.847193,-416.887641,9
24712,c1c2c(ncn1)COC2,1.3408,72.6,-0.2555,-0.046,0.2095,0.116285,24.721,-416.859656,-416.852988,-416.852044,-416.891804,9
24713,C1CC2C1N1C=CC=C21,1.9746,82.58,-0.1975,0.0441,0.2416,0.151165,27.281,-364.799908,-364.793198,-364.792254,-364.831104,9
24714,C1CC2C1N1C=CN=C21,3.6314,77.51,-0.2171,0.0303,0.2474,0.139822,26.036,-380.858121,-380.851593,-380.850649,-380.889214,9
24715,C1CC2C1N1C=NC=C21,4.1318,78.13,-0.2147,0.0352,0.2499,0.139902,26.007,-380.855928,-380.849378,-380.848434,-380.887099,9
24716,C1NC2C1N1C=CN=C21,3.0983,73.93,-0.2221,0.0184,0.2405,0.128707,25.18,-396.896257,-396.889903,-396.888959,-396.927151,9
24717,C1NC2C1N1C=NC=C21,2.8808,74.53,-0.2184,0.0235,0.2419,0.128782,25.169,-396.894229,-396.887851,-396.886907,-396.925199,9
24718,C1OC2C1N1C=CC=C21,2.1733,75.64,-0.2093,0.0254,0.2347,0.127251,25.569,-400.716652,-400.710235,-400.709291,-400.747616,9
24719,C1OC2C1N1C=CN=C21,4.2407,70.76,-0.2283,0.0114,0.2397,0.1158,24.373,-416.772437,-416.766196,-416.765252,-416.803292,9
24720,C1OC2C1N1C=NC=C21,3.7333,71.11,-0.2274,0.0159,0.2432,0.115974,24.275,-416.771713,-416.765474,-416.764529,-416.802613,9
24721,c1cc2n(c1)CCC=C2,1.7394,88.88,-0.1848,-0.0074,0.1774,0.15203,28.033,-364.872973,-364.866126,-364.865182,-364.904,9
24722,c1cn2c(n1)C=CCC2,3.8556,83.3,-0.2014,-0.0208,0.1806,0.140727,26.753,-380.932265,-380.925605,-380.924661,-380.9632,9
24723,c1c2n(cn1)CCC=C2,3.7951,83.33,-0.2026,-0.0181,0.1845,0.140932,26.625,-380.931353,-380.924712,-380.923768,-380.962293,9
24724,c1cc2n(c1)CCCC2,2.2112,85.86,-0.1891,0.0467,0.2358,0.175676,29.59,-366.072936,-366.065666,-366.064722,-366.104516,9
24725,c1c2n(cn1)CCCC2,4.343,80.91,-0.2076,0.0346,0.2421,0.164626,28.171,-382.132419,-382.125365,-382.12442,-382.163902,9
24726,c1cn2c(n1)CCCC2,3.893,80.97,-0.2086,0.0365,0.2451,0.164461,28.307,-382.135639,-382.128574,-382.12763,-382.1671,9
24727,c1cc2n(c1)CCOC2,1.708,78.59,-0.198,0.0395,0.2374,0.151655,28.001,-401.985542,-401.978511,-401.977567,-402.016997,9
24728,c1cn2c(n1)CNCC2,3.7043,77.11,-0.2128,0.0324,0.2452,0.153202,27.671,-398.170005,-398.163027,-398.162083,-398.201451,9
24729,c1cn2c(n1)COCC2,3.5987,73.82,-0.2174,0.0294,0.2468,0.14039,26.735,-418.047105,-418.040276,-418.039332,-418.078428,9
24730,c1c2n(cn1)CCOC2,3.4036,73.8,-0.2169,0.027,0.2439,0.140581,26.584,-418.044071,-418.037257,-418.036313,-418.075418,9
24731,c1cc2n(c1)CCCN2,2.9243,82.6,-0.1702,0.0518,0.222,0.16398,29.485,-382.110986,-382.103692,-382.102748,-382.142642,9
24732,c1cc2n(c1)CCCO2,3.2849,78.7,-0.1771,0.0514,0.2285,0.151441,28.38,-401.987976,-401.980886,-401.979942,-402.01946,9
24733,c1c2n(cn1)CCCO2,5.2789,74.11,-0.1948,0.037,0.2318,0.140395,26.897,-418.045893,-418.039051,-418.038107,-418.077234,9
24734,c1cn2c(n1)OCCC2,5.2043,73.66,-0.1985,0.0427,0.2412,0.140431,26.904,-418.052394,-418.045562,-418.044618,-418.083692,9
24735,C#CC(=O)c1ccc[nH]1,2.4451,82.25,-0.2303,-0.0646,0.1657,0.101714,28.687,-399.573651,-399.565957,-399.565013,-399.606178,9
24736,C#CC(=O)c1ccco1,3.449,77.31,-0.2465,-0.0751,0.1714,0.088732,27.623,-419.432419,-419.424843,-419.423899,-419.465036,9
24737,C#CC(=O)c1cnc[nH]1,0.2949,76.19,-0.2511,-0.0763,0.1748,0.090334,27.366,-415.629182,-415.621652,-415.620708,-415.6617,9
24738,C#CC(=O)c1cnco1,3.1273,71.54,-0.2693,-0.0879,0.1815,0.077337,26.374,-435.489239,-435.481813,-435.480869,-435.52187,9
24739,C#CC(=O)c1[nH]ccn1,2.2934,77.76,-0.2453,-0.0772,0.1682,0.090151,27.437,-415.627343,-415.61983,-415.618886,-415.659808,9
24740,C#CC(=O)c1ncco1,2.8364,72.43,-0.2671,-0.0895,0.1776,0.07721,26.421,-435.486068,-435.478661,-435.477717,-435.518646,9
24741,c1cc([nH]c1)C(=O)C#N,5.4679,76.98,-0.2512,-0.0887,0.1625,0.091224,26.797,-415.675486,-415.668099,-415.667155,-415.707876,9
24742,c1cc(oc1)C(=O)C#N,5.5462,72.34,-0.2677,-0.1009,0.1667,0.078199,25.753,-435.533155,-435.525897,-435.524953,-435.565589,9
24743,c1c([nH]cn1)C(=O)C#N,4.4265,71.02,-0.273,-0.1016,0.1714,0.079742,25.543,-431.729173,-431.721939,-431.720995,-431.761558,9
24744,c1c(ocn1)C(=O)C#N,3.2031,66.51,-0.2915,-0.115,0.1765,0.066717,24.563,-451.588145,-451.581025,-451.58008,-451.620602,9
24745,c1cnc([nH]1)C(=O)C#N,6.4311,72.76,-0.2664,-0.1032,0.1632,0.079591,25.592,-431.727044,-431.719839,-431.718895,-431.759345,9
24746,c1coc(n1)C(=O)C#N,5.4926,67.66,-0.288,-0.1172,0.1709,0.066587,24.626,-451.584697,-451.577595,-451.576651,-451.617067,9
24747,C#CC(=O)c1cc[nH]c1,5.5103,78.49,-0.2305,-0.0516,0.1788,0.101525,29.036,-399.567778,-399.559982,-399.559038,-399.600469,9
24748,C#CC(=O)c1c[nH]cn1,4.779,74.45,-0.2461,-0.0602,0.1859,0.090002,27.685,-415.624136,-415.616538,-415.615594,-415.656787,9
24749,C#CC(=O)c1ccoc1,2.8254,73.22,-0.2488,-0.0685,0.1803,0.088809,27.718,-419.431117,-419.423519,-419.422575,-419.463793,9
24750,C#CC(=O)c1cocn1,2.4773,69.2,-0.2683,-0.0779,0.1904,0.077262,26.5,-435.48842,-435.480985,-435.48004,-435.521089,9
24751,c1c[nH]cc1C(=O)C#N,6.6911,73.42,-0.2495,-0.0762,0.1733,0.091089,27.06,-415.671437,-415.663977,-415.663033,-415.703954,9
24752,c1c(nc[nH]1)C(=O)C#N,8.161,69.28,-0.267,-0.0866,0.1804,0.079523,25.765,-431.726111,-431.718849,-431.717904,-431.758554,9
24753,c1cocc1C(=O)C#N,4.352,68.25,-0.2684,-0.0945,0.1739,0.078264,25.852,-435.532315,-435.525028,-435.524084,-435.564825,9
24754,c1c(nco1)C(=O)C#N,5.2323,64.06,-0.2897,-0.1057,0.1839,0.06668,24.665,-451.588119,-451.580997,-451.580053,-451.620598,9
24755,C#CC(=O)n1cccc1,2.6923,78.54,-0.2284,-0.0656,0.1628,0.101185,28.456,-399.567827,-399.560219,-399.559275,-399.600269,9
24756,C#CC(=O)n1ccnc1,2.0055,73.17,-0.2489,-0.0793,0.1696,0.089791,27.169,-415.623318,-415.615866,-415.614922,-415.655745,9
24757,c1ccn(c1)C(=O)C#N,3.4967,73.36,-0.2481,-0.0907,0.1573,0.090605,26.64,-415.666421,-415.659118,-415.658174,-415.698692,9
24758,c1cn(cn1)C(=O)C#N,2.1276,68.18,-0.2694,-0.1055,0.164,0.079096,25.424,-431.719798,-431.71264,-431.711696,-431.752055,9
24759,c1c[nH]c2c1C(=O)C=C2,5.2025,77.37,-0.2004,-0.0747,0.1257,0.104066,25.936,-399.599755,-399.593233,-399.592289,-399.630573,9
24760,c1coc2c1C(=O)C=C2,2.5965,72.14,-0.2172,-0.0914,0.1258,0.091298,24.71,-419.461817,-419.455494,-419.45455,-419.492559,9
24761,c1[nH]c2c(n1)C(=O)C=C2,6.5201,71.81,-0.2166,-0.0863,0.1303,0.092481,24.718,-415.649954,-415.643619,-415.642674,-415.680671,9
24762,c1nc2c(o1)C=CC2=O,4.0107,67.01,-0.2349,-0.1031,0.1318,0.079686,23.591,-435.51317,-435.507009,-435.506065,-435.543829,9
24763,c1c[nH]c2c1C=CC2=O,3.0547,77.19,-0.2054,-0.0766,0.1288,0.104251,25.77,-399.600579,-399.594076,-399.593132,-399.631428,9
24764,c1[nH]c2c(n1)C=CC2=O,1.9866,71.29,-0.2188,-0.0883,0.1306,0.092713,24.547,-415.65399,-415.647663,-415.646719,-415.684777,9
24765,c1coc2c1C=CC2=O,3.8659,72.17,-0.2233,-0.093,0.1303,0.091423,24.592,-419.45871,-419.452394,-419.45145,-419.489483,9
24766,c1nc2c(o1)C(=O)C=C2,1.735,66.65,-0.2381,-0.1052,0.1329,0.079862,23.443,-435.513264,-435.507105,-435.506161,-435.543986,9
24767,c1cc2n(c1)C(=O)C=C2,2.7836,79.13,-0.2148,-0.0826,0.1322,0.104026,25.085,-399.623699,-399.617371,-399.616426,-399.654418,9
24768,c1c2n(cn1)C(=O)C=C2,2.9032,74.03,-0.237,-0.0958,0.1412,0.092805,23.718,-415.677459,-415.67133,-415.670385,-415.708078,9
24769,c1cn2c(n1)C=CC2=O,0.7483,72.74,-0.2318,-0.0994,0.1324,0.092455,23.97,-415.675326,-415.669151,-415.668207,-415.705984,9
24770,c1cc2n(c1)C=CC2=O,4.1178,78.68,-0.2256,-0.08,0.1456,0.103844,25.249,-399.608662,-399.602283,-399.601338,-399.639435,9
24771,c1cn2c(n1)C(=O)C=C2,5.6278,73.07,-0.2381,-0.0976,0.1405,0.092163,24.165,-415.656234,-415.650008,-415.649063,-415.686907,9
24772,c1c2n(cn1)C=CC2=O,4.04,73.5,-0.2542,-0.0929,0.1613,0.092685,23.831,-415.662713,-415.656555,-415.65561,-415.693357,9
24773,N=C1C=C2CCN2C=N1,6.7157,82.67,-0.1987,-0.0192,0.1795,0.127728,27.08,-396.944802,-396.937668,-396.936724,-396.976859,9
24774,N=C1C=CN2CCC2=N1,6.3543,82.44,-0.2009,-0.0184,0.1824,0.1277,27.136,-396.95087,-396.943736,-396.942792,-396.983021,9
24775,N=C1N=CN2CCC2=N1,7.1346,76.97,-0.228,-0.0328,0.1952,0.116016,26.042,-413.001285,-412.994426,-412.993482,-413.032878,9
24776,c1c2n(cnc1=O)CC2,8.2238,76.01,-0.225,-0.026,0.199,0.11539,26.17,-416.842963,-416.83604,-416.835096,-416.874652,9
24777,c1cn2c(cc1=O)CC2,7.0084,81.08,-0.2069,-0.01,0.1969,0.127152,27.191,-400.78909,-400.782088,-400.781144,-400.820638,9
24778,c1cn2c(nc1=O)CC2,7.7111,75.93,-0.2275,-0.0275,0.2,0.115379,26.22,-416.849075,-416.842165,-416.84122,-416.880727,9
24779,c1nc(=O)nc2n1CC2,8.5935,70.76,-0.244,-0.0421,0.2019,0.10348,25.242,-432.900805,-432.893961,-432.893017,-432.932783,9
24780,N=C1C=CN=C2CCN12,1.3399,80.09,-0.2112,-0.0284,0.1829,0.128301,26.807,-396.961373,-396.954523,-396.953579,-396.992625,9
24781,N=C1N=CN=C2CCN12,3.4808,75.22,-0.2303,-0.0462,0.1841,0.116612,25.773,-413.01652,-413.009761,-413.008817,-413.047864,9
24782,c1cc2n(c(=O)c1)CC2,4.5876,79.91,-0.2093,-0.0273,0.1819,0.127506,26.939,-400.806098,-400.799237,-400.798293,-400.837339,9
24783,c1cnc2n(c1=O)CC2,3.095,74.41,-0.2383,-0.0365,0.2018,0.116045,25.81,-416.86436,-416.857662,-416.856718,-416.895533,9
24784,c1c2n(c(=O)cn1)CC2,4.9343,76.14,-0.2233,-0.0488,0.1745,0.115627,26.003,-416.845544,-416.838793,-416.837849,-416.876767,9
24785,c1cnc(=O)n2c1CC2,6.5022,75.21,-0.231,-0.0461,0.1849,0.115709,25.904,-416.855785,-416.849026,-416.848081,-416.887105,9
24786,c1nc2n(c(=O)n1)CC2,5.2951,69.5,-0.2593,-0.0551,0.2043,0.104227,24.83,-432.916634,-432.910013,-432.909069,-432.947927,9
24787,N=C1C=C(NC=N1)C#C,5.7651,84.62,-0.214,-0.0515,0.1625,0.102625,28.876,-395.733652,-395.726034,-395.72509,-395.765862,9
24788,N=C1C=C(NC=N1)C#N,4.1366,77.75,-0.2365,-0.0759,0.1606,0.092209,26.853,-411.833945,-411.826664,-411.82572,-411.866011,9
24789,N=C1C=C(OC=N1)C#C,3.2912,80.47,-0.2397,-0.062,0.1777,0.089939,27.476,-415.600357,-415.593016,-415.592072,-415.632407,9
24790,N=C1C=C(OC=N1)C#N,2.5683,73.29,-0.2661,-0.0871,0.179,0.079481,25.48,-431.698997,-431.691996,-431.691052,-431.730888,9
24791,N=C1C=CNC(=N1)C#C,6.0118,83.27,-0.2127,-0.0526,0.16,0.102548,28.909,-395.730503,-395.722896,-395.721951,-395.762699,9
24792,N=C1C=CNC(=N1)C#N,5.0495,76.8,-0.2332,-0.0774,0.1558,0.092035,26.982,-411.830132,-411.822854,-411.82191,-411.862164,9
24793,N=C1C=COC(=C1)C#C,2.6402,85.1,-0.2245,-0.0501,0.1744,0.101624,28.533,-399.539706,-399.53226,-399.531316,-399.571688,9
24794,N=C1C=COC(=C1)C#N,4.3641,77.87,-0.2472,-0.0742,0.173,0.091261,26.484,-415.639969,-415.632874,-415.63193,-415.671787,9
24795,N=C1C=COC(=N1)C#C,3.4634,78.97,-0.2415,-0.0654,0.1761,0.089838,27.513,-415.596934,-415.589592,-415.588647,-415.628982,9
24796,N=C1C=COC(=N1)C#N,3.4112,72.26,-0.2635,-0.0912,0.1722,0.079299,25.617,-431.694539,-431.687523,-431.686579,-431.726416,9
24797,N=C1N=CNC(=N1)C#C,6.9569,78.49,-0.2339,-0.0663,0.1676,0.09062,27.79,-411.782551,-411.77499,-411.774046,-411.815394,9
24798,N=C1N=COC(=N1)C#C,4.3734,74.55,-0.2623,-0.077,0.1853,0.077965,26.468,-431.651523,-431.644259,-431.643315,-431.683849,9
24799,N=C1N=COC(=N1)C#N,4.34,67.78,-0.2876,-0.1037,0.1839,0.067353,24.614,-447.747266,-447.740324,-447.73938,-447.779424,9
24800,C#Cc1cc(=O)nc[nH]1,7.4067,77.45,-0.2372,-0.0622,0.1749,0.090329,27.797,-415.629901,-415.622473,-415.621529,-415.662044,9
24801,C#Cc1cc(=O)nco1,5.1944,73.53,-0.2582,-0.0755,0.1827,0.077437,26.602,-435.494453,-435.487215,-435.48627,-435.526537,9
24802,c1c(ocnc1=O)C#N,2.2242,66.62,-0.28,-0.1014,0.1786,0.066922,24.667,-451.591384,-451.584471,-451.583527,-451.623326,9
24803,C#Cc1cc(=O)cc[nH]1,6.3247,82.61,-0.2204,-0.0475,0.1729,0.102115,28.936,-399.574324,-399.566789,-399.565845,-399.606333,9
24804,c1c[nH]c(cc1=O)C#N,5.0582,75.96,-0.2401,-0.0717,0.1684,0.091751,26.892,-415.67495,-415.667762,-415.666818,-415.706801,9
24805,C#Cc1[nH]ccc(=O)n1,7.4149,77.03,-0.2354,-0.0591,0.1763,0.090246,27.834,-415.627272,-415.619848,-415.618904,-415.659402,9
24806,C#Cc1cc(=O)cco1,3.8678,78.44,-0.2405,-0.0628,0.1778,0.089261,27.618,-419.436237,-419.428921,-419.427977,-419.46817,9
24807,c1coc(cc1=O)C#N,3.2627,71.46,-0.2616,-0.0875,0.174,0.078838,25.621,-435.535053,-435.528076,-435.527132,-435.566825,9
24808,C#Cc1nc(=O)cco1,4.9427,72.87,-0.256,-0.0739,0.1821,0.077337,26.644,-435.491447,-435.484205,-435.483261,-435.523525,9
24809,c1coc(nc1=O)C#N,5.1599,66.24,-0.2793,-0.1002,0.1792,0.066785,24.773,-451.587842,-451.580922,-451.579978,-451.619753,9
24810,C#Cc1nc(=O)nco1,5.8831,67.85,-0.2734,-0.0889,0.1846,0.065405,25.629,-451.547556,-451.540324,-451.539379,-451.58039,9
24811,c1nc(=O)nc(o1)C#N,4.135,61.32,-0.2976,-0.1162,0.1814,0.054745,23.83,-467.641679,-467.634747,-467.633803,-467.674471,9
24812,N=C1C=CNC=C1C#N,8.7552,80.33,-0.2174,-0.0479,0.1694,0.10438,27.758,-395.780866,-395.773553,-395.772609,-395.812751,9
24813,N=C1C=COC=C1C#C,2.9179,81.28,-0.2212,-0.0352,0.186,0.101845,28.573,-399.538384,-399.530929,-399.529985,-399.570355,9
24814,N=C1C=COC=C1C#N,6.4818,74.68,-0.2472,-0.0587,0.1885,0.091628,26.413,-415.642905,-415.635826,-415.634882,-415.674694,9
24815,N=C1N=CNC=C1C#C,5.9761,82.72,-0.2097,-0.0414,0.1683,0.102774,28.91,-395.732216,-395.724626,-395.723682,-395.764378,9
24816,N=C1N=CNC=C1C#N,8.4229,75.76,-0.2355,-0.0646,0.171,0.092596,26.686,-411.837184,-411.829988,-411.829044,-411.869162,9
24817,N=C1N=COC=C1C#C,3.0789,76.78,-0.2356,-0.0505,0.1852,0.0901,27.564,-415.598696,-415.591353,-415.590409,-415.630728,9
24818,N=C1N=COC=C1C#N,5.7571,70.25,-0.2649,-0.0746,0.1903,0.079798,25.456,-431.701631,-431.694649,-431.693705,-431.733496,9
24819,C#Cc1c[nH]ccc1=O,6.5692,81.84,-0.215,-0.0331,0.1818,0.102255,29.0,-399.574695,-399.567144,-399.566199,-399.606691,9
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24821,C#Cc1coccc1=O,3.6962,76.06,-0.2411,-0.0452,0.1959,0.089446,27.715,-419.436308,-419.428957,-419.428012,-419.468252,9
24822,c1cocc(c1=O)C#N,6.6095,69.44,-0.2654,-0.0693,0.1961,0.079231,25.54,-435.539541,-435.532574,-435.53163,-435.571289,9
24823,C#Cc1c[nH]cnc1=O,7.2721,77.25,-0.2318,-0.0497,0.182,0.090406,27.902,-415.629875,-415.622442,-415.621498,-415.662001,9
24824,C#Cc1cocnc1=O,4.5913,71.52,-0.255,-0.0601,0.1949,0.077555,26.744,-435.494008,-435.486746,-435.485802,-435.526104,9
24825,c1c(c(=O)nco1)C#N,6.3675,64.97,-0.2832,-0.0856,0.1977,0.067265,24.625,-451.595547,-451.588656,-451.587712,-451.62745,9
24826,N=C1C=CNC=CC1=O,7.8954,81.87,-0.2227,-0.0513,0.1714,0.115856,28.048,-416.835608,-416.828211,-416.827267,-416.868375,9
24827,N=C1C=CNC=NC1=N,6.1797,81.62,-0.2323,-0.0494,0.1829,0.116819,27.647,-413.008881,-413.001593,-413.000649,-413.041537,9
24828,N=C1C=CNC=NC1=O,6.9527,76.0,-0.2423,-0.0634,0.1789,0.104077,26.929,-432.901612,-432.894354,-432.893409,-432.934612,9
24829,N=C1C=COC=CC1=N,4.2566,80.28,-0.2379,-0.0513,0.1866,0.115054,27.77,-416.80314,-416.795776,-416.794832,-416.835818,9
24830,N=C1C=COC=CC1=O,5.2112,75.64,-0.2523,-0.0699,0.1824,0.102662,26.964,-436.698078,-436.69079,-436.689846,-436.731143,9
24831,N=C1C=COC=NC1=N,3.4664,75.62,-0.2583,-0.0656,0.1927,0.10358,26.675,-432.874587,-432.867363,-432.866418,-432.908004,9
24832,N=C1C=COC=NC1=O,4.1279,69.97,-0.2627,-0.0762,0.1865,0.090724,26.134,-452.7663,-452.759129,-452.758185,-452.798738,9
24833,N=C1N=CNC=CC1=O,7.7425,75.11,-0.2365,-0.0598,0.1767,0.103463,27.37,-432.894567,-432.887219,-432.886275,-432.926866,9
24834,N=C1N=CNC=NC1=N,7.331,74.4,-0.2497,-0.0577,0.192,0.104124,27.077,-429.061286,-429.053997,-429.053052,-429.093431,9
24835,N=C1N=CNC=NC1=O,7.8601,69.04,-0.2488,-0.066,0.1828,0.091607,26.315,-448.955633,-448.948436,-448.947492,-448.987688,9
24836,N=C1N=COC=CC1=O,5.0879,69.81,-0.2559,-0.0717,0.1842,0.090312,26.388,-452.75975,-452.752524,-452.751579,-452.792049,9
24837,N=C1N=COC=NC1=N,4.7224,69.44,-0.2744,-0.0654,0.209,0.090994,26.17,-448.929361,-448.922184,-448.921239,-448.961518,9
24838,N=C1N=COC=NC1=O,5.3481,64.16,-0.2669,-0.0738,0.193,0.078459,25.436,-468.822654,-468.815565,-468.814621,-468.854707,9
24839,c1c[nH]ccc(=O)c1=O,8.4922,76.48,-0.2289,-0.0616,0.1673,0.103478,27.256,-436.730853,-436.723579,-436.722635,-436.763272,9
24840,c1c[nH]cnc(=O)c1=O,8.2134,69.54,-0.2318,-0.066,0.1658,0.090982,26.599,-452.788953,-452.781699,-452.780755,-452.821081,9
24841,c1coccc(=O)c1=O,5.6914,70.5,-0.2461,-0.0834,0.1626,0.090137,26.29,-456.591501,-456.584306,-456.583361,-456.624111,9
24842,c1cocnc(=O)c1=O,5.63,64.3,-0.2501,-0.0792,0.1709,0.077776,25.666,-472.652812,-472.645668,-472.644724,-472.684937,9
24843,c1nc(=O)c(=O)nco1,5.419,58.91,-0.2604,-0.0823,0.178,0.065982,24.668,-488.715688,-488.708705,-488.707761,-488.747604,9
24844,N=C1NC(=N)C=NC=C1,2.3735,82.9,-0.2448,-0.098,0.1467,0.116008,27.993,-413.003822,-412.996326,-412.995381,-413.036973,9
24845,N=C1NC(=N)N=CC=N1,3.6512,76.64,-0.2462,-0.1086,0.1376,0.10356,27.334,-429.055622,-429.048274,-429.04733,-429.088191,9
24846,N=C1NC(=N)N=CN=C1,2.4499,75.68,-0.2516,-0.1021,0.1495,0.103884,27.239,-429.05768,-429.050375,-429.04943,-429.089976,9
24847,N=C1NC(=O)C=CC=C1,2.3302,81.31,-0.246,-0.0881,0.1579,0.115886,27.758,-416.860954,-416.853649,-416.852705,-416.893218,9
24848,N=C1NC(=O)C=CC=N1,3.845,75.05,-0.2577,-0.1025,0.1553,0.103675,26.959,-432.91045,-432.903235,-432.902291,-432.94268,9
24849,N=C1NC(=O)C=CN=C1,2.5697,76.55,-0.2645,-0.1058,0.1587,0.103589,27.043,-432.904282,-432.89692,-432.895976,-432.937549,9
24850,N=C1NC(=O)C=NC=C1,3.1609,76.46,-0.261,-0.1057,0.1553,0.103681,27.051,-432.903159,-432.895821,-432.894876,-432.936161,9
24851,N=C1NC(=O)C=NC=N1,1.7203,69.43,-0.2698,-0.1073,0.1626,0.091539,26.32,-448.957359,-448.950228,-448.949284,-448.989353,9
24852,N=C1NC(=O)N=CC=C1,2.7552,75.14,-0.2591,-0.0975,0.1617,0.103511,27.004,-432.906798,-432.899571,-432.898627,-432.939026,9
24853,N=C1NC(=O)N=CC=N1,3.8155,69.59,-0.2671,-0.11,0.1571,0.091146,26.431,-448.954287,-448.947157,-448.946213,-448.986299,9
24854,N=C1NC(=O)N=CN=C1,3.777,69.39,-0.2718,-0.1051,0.1668,0.091437,26.352,-448.955666,-448.948516,-448.947572,-448.987729,9
24855,N=C1OC(=O)C=CC=C1,3.9007,77.89,-0.2579,-0.0999,0.158,0.102127,27.188,-436.728959,-436.721482,-436.720537,-436.762795,9
24856,N=C1OC(=O)C=CC=N1,3.909,68.71,-0.2798,-0.1076,0.1723,0.090152,26.219,-452.776582,-452.769477,-452.768532,-452.808674,9
24857,N=C1OC(=O)C=CN=C1,1.8507,70.49,-0.2732,-0.0998,0.1734,0.089876,26.51,-452.77213,-452.764844,-452.763899,-452.804687,9
24858,N=C1OC(=O)C=NC=C1,1.6526,71.57,-0.2653,-0.104,0.1613,0.089844,26.543,-452.769666,-452.762371,-452.761427,-452.802291,9
24859,N=C1OC(=O)C=NC=N1,3.3143,64.03,-0.2843,-0.115,0.1693,0.078412,25.299,-468.823977,-468.817005,-468.816061,-468.85588,9
24860,N=C1OC(=O)N=CC=C1,3.733,70.12,-0.2737,-0.1058,0.1679,0.090251,26.133,-452.779848,-452.772721,-452.771777,-452.812103,9
24861,N=C1OC(=O)N=CC=N1,3.3293,63.11,-0.2866,-0.1146,0.172,0.078088,25.349,-468.821688,-468.814762,-468.813818,-468.853479,9
24862,N=C1OC(=O)N=CN=C1,2.4242,64.1,-0.288,-0.1092,0.1788,0.078302,25.384,-468.827696,-468.820629,-468.819685,-468.860003,9
24863,c1ccc(=O)[nH]c(=O)c1,4.1898,75.02,-0.2621,-0.0989,0.1632,0.103616,26.79,-436.76316,-436.755993,-436.755049,-436.795322,9
24864,c1cncc(=O)[nH]c1=O,1.9814,70.52,-0.2648,-0.1144,0.1504,0.091192,26.164,-452.802788,-452.795557,-452.794613,-452.835765,9
24865,c1cc(=O)[nH]c(=O)nc1,3.9177,68.92,-0.2729,-0.1077,0.1652,0.091206,26.082,-452.807747,-452.800675,-452.79973,-452.839785,9
24866,N=C1NC(=N)NC(=O)N1,1.0891,68.65,-0.2485,0.0011,0.2495,0.104704,28.586,-466.273887,-466.266355,-466.265411,-466.306228,9
24867,N=C1NC(=N)OC(=O)N1,1.8752,65.04,-0.2606,-0.0112,0.2494,0.09175,27.375,-486.143254,-486.135877,-486.134933,-486.175722,9
24868,N=C1NC(=O)NC(=O)N1,1.8273,63.03,-0.2681,-0.0074,0.2607,0.092848,27.198,-486.181888,-486.174642,-486.173697,-486.21397,9
24869,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,0.0008,57.56,-0.2836,-0.0154,0.2681,0.080931,25.883,-506.08897,-506.081981,-506.081037,-506.120828,9
24870,N=C1NC(=CC=N1)C#N,2.3783,77.79,-0.2328,-0.0985,0.1343,0.092212,26.589,-411.835933,-411.82876,-411.827816,-411.867968,9
24871,N=C1NC(=CN=C1)C#C,2.2229,87.1,-0.2094,-0.0715,0.1378,0.102492,28.711,-395.728388,-395.720896,-395.719952,-395.760417,9
24872,N=C1NC(=CN=C1)C#N,2.0531,79.43,-0.2324,-0.0946,0.1378,0.092059,26.732,-411.828113,-411.820942,-411.819998,-411.860013,9
24873,N=C1NC(=NC=C1)C#C,0.8594,84.14,-0.2184,-0.0649,0.1535,0.102962,28.326,-395.739238,-395.731843,-395.730899,-395.771173,9
24874,N=C1NC(=NC=C1)C#N,3.4517,77.2,-0.2401,-0.0891,0.151,0.092436,26.422,-411.838099,-411.831026,-411.830082,-411.869874,9
24875,N=C1NC(=NC=N1)C#C,3.2868,78.14,-0.2376,-0.0837,0.1539,0.091301,27.216,-411.794851,-411.787551,-411.786607,-411.826895,9
24876,N=C1NC(=NC=N1)C#N,1.0298,71.38,-0.26,-0.1089,0.1511,0.080633,25.413,-427.891095,-427.884098,-427.883153,-427.922989,9
24877,N=C1OC(=CC=C1)C#C,3.2369,87.37,-0.2148,-0.068,0.1468,0.101147,28.747,-399.5495,-399.541988,-399.541044,-399.581591,9
24878,N=C1OC(=CC=C1)C#N,3.5245,79.59,-0.2395,-0.091,0.1486,0.090767,26.717,-415.649799,-415.64263,-415.641686,-415.681741,9
24879,N=C1OC(=CC=N1)C#C,4.4805,81.69,-0.2341,-0.0885,0.1456,0.089432,27.573,-415.597762,-415.590329,-415.589385,-415.630201,9
24880,N=C1OC(=CC=N1)C#N,4.4227,73.99,-0.2592,-0.1128,0.1463,0.078875,25.689,-431.694922,-431.687802,-431.686858,-431.727255,9
24881,N=C1OC(=CN=C1)C#C,2.8458,83.34,-0.2318,-0.0851,0.1467,0.089225,27.8,-415.591666,-415.58425,-415.583306,-415.623779,9
24882,N=C1OC(=CN=C1)C#N,1.5091,75.29,-0.259,-0.1083,0.1508,0.078788,25.81,-431.690516,-431.683428,-431.682484,-431.722498,9
24883,N=C1OC(=NC=C1)C#C,1.7722,80.99,-0.2384,-0.079,0.1595,0.089476,27.642,-415.603943,-415.596576,-415.595632,-415.635983,9
24884,N=C1OC(=NC=C1)C#N,2.7611,73.8,-0.263,-0.1035,0.1595,0.078932,25.762,-431.701565,-431.69452,-431.693576,-431.733444,9
24885,N=C1OC(=NC=N1)C#C,2.6273,74.92,-0.2613,-0.099,0.1623,0.077918,26.431,-431.656013,-431.648737,-431.647793,-431.688307,9
24886,N=C1OC(=NC=N1)C#N,3.087,67.77,-0.2865,-0.1247,0.1618,0.067215,24.678,-447.750504,-447.743528,-447.742584,-447.782646,9
24887,C#Cc1cccc(=O)[nH]1,4.0019,84.7,-0.2187,-0.0627,0.156,0.102317,28.475,-399.590545,-399.58316,-399.582216,-399.62244,9
24888,C#Cc1ccnc(=O)[nH]1,6.1336,78.94,-0.2406,-0.0826,0.1579,0.090509,27.37,-415.639454,-415.63217,-415.631225,-415.671457,9
24889,C#Cc1cncc(=O)[nH]1,4.034,80.98,-0.233,-0.0795,0.1534,0.090363,27.548,-415.631432,-415.624155,-415.623211,-415.663296,9
24890,C#Cc1[nH]c(=O)ccn1,2.6159,78.48,-0.2452,-0.0728,0.1724,0.090702,27.261,-415.642772,-415.635554,-415.63461,-415.674604,9
24891,C#Cc1[nH]c(=O)ncn1,5.1388,72.49,-0.2721,-0.0926,0.1794,0.07893,26.199,-431.695311,-431.688172,-431.687228,-431.727269,9
24892,C#Cc1cccc(=O)o1,4.485,81.64,-0.2354,-0.078,0.1574,0.089017,27.704,-419.453033,-419.445703,-419.444759,-419.484992,9
24893,c1cc(oc(=O)c1)C#N,5.2241,73.85,-0.2634,-0.1018,0.1617,0.078595,25.727,-435.552018,-435.545019,-435.544075,-435.583825,9
24894,C#Cc1ccnc(=O)o1,5.9561,76.08,-0.2603,-0.0982,0.1621,0.077024,26.74,-435.501621,-435.494327,-435.493383,-435.533868,9
24895,c1cnc(=O)oc1C#N,4.4786,68.57,-0.2892,-0.1234,0.1658,0.066431,24.913,-451.597632,-451.590637,-451.589693,-451.629769,9
24896,C#Cc1cncc(=O)o1,3.3653,78.05,-0.2506,-0.0979,0.1526,0.077043,26.773,-435.492426,-435.485199,-435.484254,-435.524381,9
24897,c1c(oc(=O)cn1)C#N,2.8763,69.96,-0.2815,-0.1221,0.1594,0.066556,24.855,-451.589679,-451.582764,-451.58182,-451.621501,9
24898,C#Cc1nccc(=O)o1,2.5616,75.44,-0.2624,-0.0888,0.1736,0.077309,26.64,-435.50686,-435.499655,-435.498711,-435.538788,9
24899,c1cnc(oc1=O)C#N,4.0773,68.22,-0.2908,-0.1141,0.1767,0.066733,24.813,-451.603226,-451.59633,-451.595386,-451.634994,9
24900,C#Cc1ncnc(=O)o1,4.3383,69.62,-0.2928,-0.1091,0.1837,0.065419,25.683,-451.558796,-451.55162,-451.550676,-451.590997,9
24901,c1nc(oc(=O)n1)C#N,2.4398,62.65,-0.3201,-0.1357,0.1843,0.054679,24.002,-467.652176,-467.645277,-467.644332,-467.684246,9
24902,N=C1CC2=C(N1)C=CO2,2.8097,73.7,-0.194,0.0019,0.1959,0.115407,27.117,-416.833386,-416.826511,-416.825567,-416.864632,9
24903,N=C1CC2=C(N1)N=CN2,2.9169,73.67,-0.1876,0.0113,0.1989,0.116593,27.26,-413.028006,-413.021011,-413.020067,-413.059385,9
24904,N=C1CC2=C(N1)N=CO2,1.079,69.37,-0.2062,-0.0128,0.1934,0.103995,25.855,-432.892091,-432.885392,-432.884448,-432.923268,9
24905,N=C1CC2=C(N1)OC=C2,1.8463,74.11,-0.1903,0.0125,0.2028,0.115306,27.236,-416.835088,-416.828196,-416.827252,-416.866315,9
24906,N=C1CC2=C(N1)OC=N2,2.8528,69.9,-0.2068,0.0002,0.207,0.103815,25.953,-432.890044,-432.883379,-432.882435,-432.92113,9
24907,N=C1CC2=C(NC=C2)O1,2.9563,73.16,-0.1908,0.0141,0.2049,0.115478,27.296,-416.844984,-416.838072,-416.837128,-416.87625,9
24908,N=C1CC2=C(NC=N2)O1,3.7277,68.99,-0.2064,0.0049,0.2114,0.104015,25.938,-432.898393,-432.891741,-432.890797,-432.929487,9
24909,N=C1CC2=C(O1)C=CN2,3.6523,73.46,-0.1958,0.011,0.2068,0.115709,27.06,-416.845081,-416.838214,-416.837269,-416.876363,9
24910,N=C1CC2=C(O1)C=CO2,2.0452,69.29,-0.2127,-0.007,0.2057,0.103113,25.596,-436.70844,-436.701879,-436.700935,-436.739539,9
24911,N=C1CC2=C(O1)N=CN2,4.5802,69.01,-0.2092,0.0,0.2092,0.104457,25.57,-432.903001,-432.896397,-432.895453,-432.934128,9
24912,N=C1CC2=C(O1)N=CO2,1.9979,64.94,-0.2277,-0.0226,0.2051,0.09173,24.302,-452.765965,-452.759595,-452.758651,-452.79697,9
24913,N=C1CC2=C(OC=C2)O1,1.8983,69.03,-0.2077,0.0021,0.2098,0.103066,25.719,-436.710857,-436.704279,-436.703335,-436.741934,9
24914,N=C1CC2=C(OC=N2)O1,1.0998,64.99,-0.2245,-0.008,0.2165,0.091444,24.588,-452.764306,-452.757906,-452.756962,-452.795282,9
24915,N=C1NC2=C(CC=C2)O1,3.2401,75.41,-0.1777,-0.0183,0.1595,0.114045,28.043,-416.830152,-416.82271,-416.821766,-416.86295,9
24916,N=C1NC2=C(N1)C=CO2,2.1515,71.61,-0.1769,0.015,0.1919,0.104075,27.055,-432.885247,-432.87846,-432.877516,-432.916202,9
24917,N=C1NC2=C(N1)N=CO2,2.6282,67.59,-0.1908,-0.0082,0.1826,0.09264,25.654,-448.941103,-448.934572,-448.933628,-448.971897,9
24918,N=C1NC2=C(NC=C2)O1,3.441,71.05,-0.1757,0.0377,0.2134,0.103698,27.61,-432.893389,-432.886311,-432.885367,-432.924739,9
24919,N=C1NC2=C(NC=N2)O1,3.793,67.05,-0.1862,0.0185,0.2047,0.092161,26.271,-448.947587,-448.940706,-448.939762,-448.978925,9
24920,N=C1NC2=C(O1)C=CC2,3.3281,76.49,-0.1768,-0.0167,0.1601,0.114335,27.896,-416.830839,-416.823627,-416.822683,-416.862548,9
24921,N=C1NC2=C(O1)C=CN2,4.0871,71.29,-0.1791,0.0314,0.2105,0.104125,27.107,-432.892267,-432.88544,-432.884496,-432.923276,9
24922,N=C1NC2=C(O1)C=CO2,2.3764,67.48,-0.1917,0.0074,0.199,0.091459,25.735,-452.75638,-452.749803,-452.748859,-452.787313,9
24923,N=C1NC2=C(O1)N=CN2,4.9362,67.09,-0.1928,0.0103,0.2031,0.092892,25.485,-448.947778,-448.941285,-448.940341,-448.978561,9
24924,N=C1NC2=C(O1)N=CO2,2.4346,63.42,-0.2075,-0.0176,0.1899,0.08005,24.311,-468.810965,-468.804667,-468.803723,-468.841692,9
24925,N=C1NC2=C(OC=C2)O1,2.747,66.94,-0.1913,0.01,0.2013,0.091369,25.895,-452.757133,-452.750481,-452.749537,-452.788163,9
24926,N=C1NC2=C(OC=N2)O1,1.519,63.05,-0.204,-0.0126,0.1913,0.079695,24.744,-468.810432,-468.803949,-468.803005,-468.841392,9
24927,N=C1OC2=C(O1)C=CC2,3.8033,70.88,-0.2002,-0.0285,0.1716,0.102167,26.128,-436.698,-436.691299,-436.690355,-436.729204,9
24928,N=C1OC2=C(O1)C=CN2,4.8708,66.48,-0.1947,0.029,0.2237,0.091258,25.963,-452.760628,-452.753818,-452.752873,-452.792302,9
24929,N=C1OC2=C(O1)C=CO2,2.9117,62.55,-0.211,0.0003,0.2114,0.078888,24.345,-472.622604,-472.616236,-472.615292,-472.653649,9
24930,N=C1OC2=C(O1)N=CN2,3.8726,62.34,-0.2083,0.0077,0.216,0.080004,24.415,-468.814003,-468.80755,-468.806606,-468.845184,9
24931,N=C1OC2=C(O1)N=CO2,3.1724,58.64,-0.226,-0.0238,0.2021,0.067228,23.191,-488.674387,-488.668189,-488.667245,-488.705364,9
24932,c1c[nH]c2c1CC(=O)C2,3.5786,75.99,-0.2043,-0.0153,0.189,0.12688,27.825,-400.813411,-400.806344,-400.8054,-400.845081,9
24933,c1coc2c1CC(=O)C2,2.3233,71.69,-0.2226,-0.025,0.1976,0.114323,26.426,-420.679543,-420.672749,-420.671805,-420.711039,9
24934,c1[nH]c2c(n1)CC(=O)C2,4.3043,71.59,-0.2218,-0.0223,0.1995,0.115528,26.474,-416.870627,-416.863799,-416.862854,-416.902116,9
24935,c1nc2c(o1)CC(=O)C2,1.884,67.37,-0.2426,-0.0333,0.2093,0.102904,25.221,-436.737088,-436.730482,-436.729538,-436.768447,9
24936,c1c[nH]c2c1NC(=O)C2,3.9837,72.88,-0.1857,0.0144,0.2001,0.115677,27.78,-416.875764,-416.868619,-416.867675,-416.907366,9
24937,c1coc2c1NC(=O)C2,3.0184,68.61,-0.2024,-0.0045,0.1978,0.102969,26.394,-436.739811,-436.732888,-436.731944,-436.771429,9
24938,c1[nH]c2c(n1)NC(=O)C2,4.3985,68.48,-0.1979,0.004,0.2019,0.104377,26.335,-432.934133,-432.927244,-432.926299,-432.96558,9
24939,c1nc2c(o1)CC(=O)N2,2.127,64.35,-0.2159,-0.0192,0.1967,0.091534,25.128,-452.797835,-452.791089,-452.790145,-452.829386,9
24940,c1coc2c1CC(=O)N2,2.483,69.03,-0.197,0.0014,0.1985,0.102712,26.616,-436.740991,-436.733957,-436.733012,-436.772855,9
24941,c1nc2c(o1)NC(=O)C2,2.3335,64.89,-0.2137,-0.0108,0.2029,0.091166,25.401,-452.795377,-452.78858,-452.787636,-452.826916,9
24942,c1c[nH]c2c1CC(=O)N2,4.0514,73.09,-0.1814,0.0156,0.197,0.115136,28.186,-416.873596,-416.866211,-416.865267,-416.905709,9
24943,c1c[nH]c2c1CC(=O)O2,3.4429,67.97,-0.1997,-0.0041,0.1956,0.103292,26.325,-436.748066,-436.741336,-436.740392,-436.779192,9
24944,c1[nH]c2c(n1)CC(=O)N2,4.7735,68.77,-0.1976,0.0046,0.2022,0.103901,26.659,-432.927925,-432.920979,-432.920035,-432.959306,9
24945,c1c[nH]c2c1OC(=O)C2,5.2504,68.3,-0.2057,-0.0032,0.2025,0.103525,26.096,-436.747728,-436.741037,-436.740093,-436.778872,9
24946,c1coc2c1OC(=O)C2,3.1692,64.21,-0.2233,-0.0197,0.2036,0.090904,24.661,-456.610684,-456.60429,-456.603346,-456.641652,9
24947,c1[nH]c2c(n1)OC(=O)C2,6.342,63.91,-0.2204,-0.0136,0.2069,0.092227,24.635,-452.804793,-452.798357,-452.797413,-452.835791,9
24948,c1coc2c1CC(=O)O2,3.5798,63.87,-0.2173,-0.017,0.2003,0.090822,24.802,-456.61287,-456.606452,-456.605508,-456.643826,9
24949,C1C=Cc2c1oc(=O)[nH]2,4.5801,69.6,-0.1949,-0.0232,0.1717,0.102721,26.472,-436.739329,-436.732463,-436.731518,-436.770679,9
24950,C1C=Cc2c1[nH]c(=O)[nH]2,3.6343,74.55,-0.1748,-0.0114,0.1634,0.115173,27.938,-416.870458,-416.863227,-416.862283,-416.902145,9
24951,c1c[nH]c2c1[nH]c(=O)[nH]2,4.209,69.82,-0.1755,0.0379,0.2133,0.104495,27.639,-432.931947,-432.924868,-432.923924,-432.963187,9
24952,c1coc2c1[nH]c(=O)[nH]2,3.0342,65.89,-0.1889,0.0132,0.2021,0.091985,26.082,-452.797605,-452.790833,-452.789889,-452.828739,9
24953,c1[nH]c2c(n1)[nH]c(=O)[nH]2,4.6759,65.76,-0.1889,0.0172,0.2061,0.093297,25.966,-448.988,-448.981309,-448.980365,-449.018945,9
24954,c1nc2c(o1)[nH]c(=O)[nH]2,2.427,61.93,-0.2052,-0.0113,0.1939,0.080659,24.58,-468.852783,-468.846368,-468.845424,-468.883579,9
24955,c1c[nH]c2c1[nH]c(=O)o2,4.2857,65.31,-0.189,0.0338,0.2227,0.091789,26.37,-452.803604,-452.796586,-452.795642,-452.835491,9
24956,c1[nH]c2c(n1)[nH]c(=O)o2,3.7903,61.32,-0.2018,0.0135,0.2153,0.080425,24.908,-468.857352,-468.850659,-468.849715,-468.888852,9
24957,C1C=Cc2c1[nH]c(=O)o2,4.9411,70.32,-0.1931,-0.0222,0.1709,0.10271,26.456,-436.740016,-436.733109,-436.732164,-436.771513,9
24958,c1c[nH]c2c1oc(=O)[nH]2,5.8102,65.68,-0.193,0.0244,0.2174,0.092191,25.955,-452.800808,-452.794131,-452.793187,-452.831787,9
24959,c1coc2c1oc(=O)[nH]2,3.7922,61.83,-0.2062,0.0017,0.2079,0.079458,24.626,-472.664746,-472.658247,-472.657303,-472.695832,9
24960,c1[nH]c2c(n1)oc(=O)[nH]2,6.8027,61.57,-0.2086,0.0033,0.2119,0.080945,24.335,-468.855472,-468.849149,-468.848205,-468.886183,9
24961,c1nc2c(o1)[nH]c(=O)o2,4.3141,57.87,-0.2244,-0.0242,0.2003,0.068117,23.159,-488.718304,-488.712164,-488.71122,-488.748994,9
24962,c1coc2c1[nH]c(=O)o2,4.5576,61.34,-0.2053,0.0059,0.2112,0.079303,24.775,-472.666554,-472.65985,-472.658906,-472.698475,9
24963,c1nc2c(o1)oc(=O)[nH]2,2.7603,57.47,-0.2194,-0.0172,0.2022,0.067597,23.614,-488.719507,-488.712915,-488.711971,-488.75254,9
24964,C1C=Cc2c1oc(=O)o2,4.9026,65.33,-0.2158,-0.035,0.1808,0.090375,24.862,-456.607042,-456.600569,-456.599625,-456.638114,9
24965,c1c[nH]c2c1oc(=O)o2,5.2811,61.0,-0.2092,0.0194,0.2286,0.079524,24.632,-472.669932,-472.663365,-472.662421,-472.701566,9
24966,c1coc2c1oc(=O)o2,4.1656,57.14,-0.227,-0.0076,0.2194,0.067141,23.039,-492.530952,-492.524815,-492.523871,-492.561896,9
24967,c1[nH]c2c(n1)oc(=O)o2,5.6647,56.98,-0.2247,-0.0004,0.2243,0.068159,23.178,-488.72215,-488.715899,-488.714955,-488.753337,9
24968,c1nc2c(o1)oc(=O)o2,3.4094,53.24,-0.244,-0.0319,0.212,0.055479,21.889,-508.582107,-508.576134,-508.57519,-508.61301,9
24969,N=C1NC2=C(CCC2)O1,3.6077,77.1,-0.1838,0.0431,0.2269,0.138946,29.014,-418.040467,-418.032932,-418.031988,-418.07252,9
24970,N=C1NC2=C(CCN2)O1,3.64,73.35,-0.1754,0.0499,0.2253,0.127533,28.434,-434.071828,-434.064433,-434.063488,-434.103734,9
24971,N=C1NC2=C(CCO2)O1,3.3596,69.23,-0.1811,0.0396,0.2207,0.11496,27.494,-453.945909,-453.938742,-453.937798,-453.97754,9
24972,N=C1NC2=C(COC2)O1,1.6759,69.53,-0.1964,0.0307,0.2272,0.114581,27.502,-453.945779,-453.938409,-453.937465,-453.977832,9
24973,N=C1NC2=C(OCC2)O1,3.6827,68.85,-0.1829,0.0374,0.2203,0.115293,27.15,-453.947137,-453.940137,-453.939193,-453.978551,9
24974,N=C1NC2=C(OCO2)O1,2.3354,61.73,-0.1891,-0.0015,0.1877,0.090914,25.828,-489.847997,-489.841273,-489.840329,-489.87908,9
24975,N=C1OC2=C(CCC2)O1,4.2476,72.59,-0.2083,0.0339,0.2422,0.12667,27.362,-437.909832,-437.902635,-437.901691,-437.941869,9
24976,N=C1OC2=C(CNC2)O1,3.4041,68.65,-0.214,0.0256,0.2396,0.115395,26.74,-453.938796,-453.931726,-453.930782,-453.970559,9
24977,N=C1OC2=C(COC2)O1,2.3287,65.29,-0.2209,0.0227,0.2436,0.102233,25.92,-473.81309,-473.806055,-473.805111,-473.845048,9
24978,N=C1OC2=C(NCC2)O1,4.6358,69.11,-0.1916,0.0335,0.225,0.115363,26.765,-453.942016,-453.935062,-453.934118,-453.973497,9
24979,N=C1OC2=C(OCC2)O1,3.9608,64.76,-0.1986,0.0384,0.237,0.102408,26.116,-473.813863,-473.806877,-473.805933,-473.845642,9
24980,N=C1OC2=C(OCO2)O1,3.0925,57.67,-0.2025,-0.013,0.1895,0.077923,24.92,-509.710477,-509.703837,-509.702893,-509.741614,9
24981,C1Cc2c([nH]c(=O)[nH]2)C1,3.9863,75.59,-0.182,0.0519,0.2338,0.139686,29.07,-418.079163,-418.071593,-418.070649,-418.111199,9
24982,C1Cc2c(oc(=O)[nH]2)C1,5.0247,71.41,-0.2029,0.0374,0.2402,0.127209,27.674,-437.949906,-437.942597,-437.941653,-437.981878,9
24983,C1CNc2c1oc(=O)[nH]2,5.3992,67.93,-0.1881,0.0345,0.2226,0.11597,26.994,-453.981773,-453.974727,-453.973783,-454.013284,9
24984,C1COc2c1oc(=O)[nH]2,4.5539,63.75,-0.1952,0.0342,0.2294,0.103041,26.312,-473.854751,-473.847733,-473.846789,-473.886392,9
24985,C1c2c(oc(=O)[nH]2)CN1,4.2647,67.4,-0.2092,0.0288,0.2379,0.116061,26.95,-453.979887,-453.972737,-453.971793,-454.01164,9
24986,C1c2c([nH]c(=O)[nH]2)CO1,2.0243,68.09,-0.1942,0.0398,0.234,0.115284,27.589,-453.986237,-453.978759,-453.977815,-454.01849,9
24987,C1c2c(oc(=O)[nH]2)CO1,3.4202,64.13,-0.2149,0.0269,0.2418,0.102642,26.289,-473.855179,-473.847857,-473.846913,-473.887874,9
24988,O=C1NC2=C(N1)OCC2,3.9329,67.7,-0.1808,0.0421,0.2229,0.115905,27.337,-453.986416,-453.979344,-453.9784,-454.017855,9
24989,O=C1NC2=C(N1)OCO2,2.8859,60.6,-0.1892,0.0063,0.1955,0.091897,25.614,-489.891084,-489.884433,-489.883489,-489.92207,9
24990,O=C1NC2=C(NCC2)O1,5.1021,67.98,-0.1867,0.0357,0.2224,0.116179,26.813,-453.983612,-453.976696,-453.975752,-454.01493,9
24991,C1COc2c1[nH]c(=O)o2,5.3454,63.57,-0.1972,0.0333,0.2305,0.103433,25.98,-473.856455,-473.849635,-473.84869,-473.887784,9
24992,O=C1NC2=C(OCO2)O1,3.8364,56.63,-0.2022,-0.0076,0.1947,0.079069,24.599,-509.756493,-509.749986,-509.749042,-509.787441,9
24993,C1Cc2c(oc(=O)o2)C1,5.1681,67.2,-0.2276,0.0266,0.2541,0.114862,26.124,-457.819086,-457.812107,-457.811163,-457.850995,9
24994,C1c2c(oc(=O)o2)CN1,4.2516,63.4,-0.2329,0.0178,0.2507,0.103623,25.48,-473.84793,-473.841101,-473.840157,-473.879507,9
24995,C1c2c(oc(=O)o2)CO1,3.0956,60.14,-0.2402,0.0146,0.2547,0.090442,24.668,-493.721917,-493.715104,-493.71416,-493.75375,9
24996,C1CNc2c1oc(=O)o2,5.4862,63.87,-0.2055,0.0259,0.2313,0.10359,25.501,-473.851583,-473.844866,-473.843921,-473.882905,9
24997,C1COc2c1oc(=O)o2,5.2345,59.6,-0.2143,0.0232,0.2375,0.09065,24.829,-493.722964,-493.716217,-493.715273,-493.754586,9
24998,O=C1OC2=C(OCO2)O1,4.0546,52.77,-0.2166,-0.0214,0.1952,0.066118,23.661,-529.619161,-529.612747,-529.611802,-529.65015,9
24999,N=C1CN2C=CC=C2O1,1.13,74.01,-0.2008,-0.0029,0.1979,0.115553,26.416,-416.848376,-416.841629,-416.840685,-416.879676,9
25000,N=C1CN2C=CN=C2N1,0.942,73.87,-0.2012,0.0013,0.2025,0.116444,26.833,-413.036749,-413.029702,-413.028758,-413.068602,9
25001,N=C1CN2C=CN=C2O1,2.973,68.86,-0.2218,-0.0134,0.2084,0.104385,24.995,-432.909017,-432.902516,-432.901572,-432.940132,9
25002,N=C1CN2C=NC=C2O1,2.0244,69.58,-0.2208,-0.0139,0.2068,0.104438,24.946,-432.903178,-432.896695,-432.895751,-432.934281,9
25003,c1cc2n(c1)CC(=O)C2,1.0982,76.16,-0.2072,-0.033,0.1743,0.126654,27.204,-400.812834,-400.805867,-400.804923,-400.844521,9
25004,c1cc2n(c1)CC(=O)N2,1.4442,73.75,-0.1927,-0.0011,0.1916,0.115775,26.978,-416.879028,-416.872134,-416.871189,-416.910377,9
25005,c1cc2n(c1)CC(=O)O2,2.9678,68.92,-0.2097,-0.0202,0.1895,0.103388,25.418,-436.749515,-436.742962,-436.742017,-436.78064,9
25006,c1cn2c(n1)CC(=O)C2,2.4283,71.4,-0.2268,-0.0417,0.1851,0.11537,25.935,-416.872081,-416.865337,-416.864393,-416.903569,9
25007,c1cn2c(n1)NC(=O)C2,2.1104,68.49,-0.2127,-0.0123,0.2004,0.104615,25.537,-432.940722,-432.934089,-432.933145,-432.971888,9
25008,c1cn2c(n1)OC(=O)C2,4.5577,63.83,-0.2314,-0.0319,0.1995,0.092156,24.041,-452.809004,-452.802683,-452.801739,-452.839964,9
25009,c1c2n(cn1)CC(=O)C2,1.485,71.16,-0.2271,-0.0432,0.1839,0.115531,25.804,-416.869509,-416.862763,-416.861819,-416.901089,9
25010,c1c2n(cn1)CC(=O)N2,0.8239,69.24,-0.2122,-0.0124,0.1998,0.104715,25.474,-432.934913,-432.92829,-432.927346,-432.966066,9
25011,c1c2n(cn1)CC(=O)O2,2.7119,64.58,-0.2304,-0.0317,0.1987,0.092258,23.961,-452.803931,-452.797638,-452.796694,-452.834854,9
25012,N=C1NC(=CO1)C1CC1,3.9082,77.53,-0.1865,0.0319,0.2183,0.136913,30.851,-418.018357,-418.010153,-418.009209,-418.051686,9
25013,N=C1NC(=CO1)C1CN1,2.9313,73.26,-0.198,0.0152,0.2132,0.125949,29.631,-434.056807,-434.048866,-434.047922,-434.089875,9
25014,N=C1NC(=CO1)C1CO1,3.6032,70.36,-0.1994,0.0078,0.2072,0.113379,28.579,-453.939312,-453.931705,-453.930761,-453.971857,9
25015,N=C1NC(=CO1)N1CC1,4.248,73.91,-0.1854,0.0396,0.225,0.125312,29.786,-434.051133,-434.043238,-434.042294,-434.083874,9
25016,N=C1NC=C(O1)C1CC1,3.4243,78.5,-0.1835,0.0325,0.2159,0.136907,30.802,-418.021763,-418.01353,-418.012586,-418.055225,9
25017,N=C1NC=C(O1)C1CN1,2.4902,75.09,-0.1932,0.0177,0.2108,0.125911,29.696,-434.061285,-434.0533,-434.052355,-434.094356,9
25018,N=C1NC=C(O1)C1CO1,3.539,71.56,-0.1979,0.0079,0.2058,0.113026,28.897,-453.940209,-453.932363,-453.931419,-453.973146,9
25019,N=C1NC=C(O1)N1CC1,2.3821,75.06,-0.1875,0.0304,0.2178,0.124992,29.888,-434.054374,-434.046323,-434.045378,-434.087654,9
25020,N=C1OC=C(O1)C1CC1,3.7953,73.85,-0.2114,0.0196,0.2311,0.125058,28.798,-437.892523,-437.884956,-437.884012,-437.925068,9
25021,N=C1OC=C(O1)C1CN1,2.8368,70.42,-0.2209,0.0044,0.2253,0.11391,27.766,-453.931127,-453.923717,-453.922773,-453.96358,9
25022,N=C1OC=C(O1)C1CO1,3.931,66.63,-0.2265,-0.0058,0.2207,0.100913,27.041,-473.808969,-473.801633,-473.800688,-473.841451,9
25023,N=C1OC=C(O1)N1CC1,2.74,70.52,-0.2162,0.0174,0.2336,0.113123,27.893,-453.924779,-453.917375,-453.916431,-453.957196,9
25024,c1c([nH]c(=O)o1)C2CC2,5.3862,72.08,-0.2087,0.0251,0.2338,0.125403,29.288,-437.927138,-437.919376,-437.918432,-437.959884,9
25025,O=C1NC(=CO1)C1CN1,3.9397,67.77,-0.2225,0.0086,0.2311,0.114351,28.117,-453.965611,-453.958015,-453.957071,-453.998394,9
25026,O=C1NC(=CO1)C1CO1,4.8377,64.89,-0.2219,0.002,0.2239,0.101588,27.243,-473.847983,-473.840606,-473.839662,-473.880433,9
25027,c1c([nH]c(=O)o1)N2CC2,5.6458,68.42,-0.2052,0.0323,0.2375,0.113633,28.342,-453.960045,-453.952453,-453.951509,-453.992565,9
25028,c1c([nH]c(=O)[nH]1)C2CC2,4.0994,76.51,-0.185,0.0409,0.226,0.13774,30.881,-418.055707,-418.047587,-418.046642,-418.088695,9
25029,O=C1NC=C(N1)C1CN1,3.6657,72.17,-0.1983,0.0246,0.223,0.126811,29.614,-434.094999,-434.087089,-434.086145,-434.127979,9
25030,O=C1NC=C(N1)C1CO1,4.2506,69.47,-0.1978,0.0173,0.215,0.113995,28.769,-453.977846,-453.970134,-453.96919,-454.010519,9
25031,c1c([nH]c(=O)[nH]1)N2CC2,4.5849,72.64,-0.1819,0.0482,0.2301,0.125846,30.036,-434.088554,-434.08053,-434.079586,-434.121424,9
25032,c1c(oc(=O)[nH]1)C2CC2,4.5723,73.15,-0.2047,0.026,0.2307,0.125466,29.237,-437.931125,-437.923378,-437.922434,-437.963817,9
25033,O=C1NC=C(O1)C1CN1,3.9567,69.74,-0.2138,0.0111,0.2249,0.114403,28.145,-453.970415,-453.962856,-453.961912,-454.002976,9
25034,O=C1NC=C(O1)C1CO1,4.901,66.04,-0.2216,0.0013,0.2229,0.101443,27.381,-473.848764,-473.841296,-473.840352,-473.881341,9
25035,c1c(oc(=O)[nH]1)N2CC2,3.3542,69.66,-0.2099,0.0237,0.2336,0.113533,28.328,-453.963753,-453.956171,-453.955227,-453.996321,9
25036,c1c(oc(=O)o1)C2CC2,4.935,68.74,-0.2314,0.0118,0.2432,0.113214,27.546,-457.801382,-457.794033,-457.793089,-457.833802,9
25037,O=C1OC=C(O1)C1CN1,3.5018,65.36,-0.2394,-0.0037,0.2357,0.102064,26.511,-473.839507,-473.832318,-473.831374,-473.871827,9
25038,O=C1OC=C(O1)C1CO1,4.6216,61.5,-0.2496,-0.0137,0.2359,0.089091,25.776,-493.717494,-493.710378,-493.709434,-493.749846,9
25039,c1c(oc(=O)o1)N2CC2,4.1721,65.37,-0.2376,0.0095,0.2471,0.101253,26.664,-473.833454,-473.82626,-473.825316,-473.86576,9
25040,N=C1NC=C(N=C1)C#C,1.8823,88.16,-0.2064,-0.0604,0.1461,0.102468,28.782,-395.728418,-395.720932,-395.719988,-395.760401,9
25041,N=C1NC=C(N=C1)C#N,4.2075,80.54,-0.2333,-0.0795,0.1538,0.09237,26.499,-411.833415,-411.826341,-411.825397,-411.865195,9
25042,N=C1OC=C(C=C1)C#C,2.4168,85.33,-0.216,-0.0574,0.1586,0.101218,28.923,-399.549722,-399.542173,-399.541229,-399.581809,9
25043,N=C1OC=C(C=C1)C#N,1.7665,78.4,-0.2414,-0.0774,0.1639,0.091048,26.693,-415.654017,-415.646864,-415.64592,-415.685921,9
25044,N=C1OC=C(C=N1)C#C,4.2079,80.94,-0.2341,-0.0778,0.1562,0.089174,27.997,-415.597484,-415.589996,-415.589051,-415.629876,9
25045,N=C1OC=C(C=N1)C#N,2.4593,74.14,-0.2627,-0.0985,0.1642,0.078917,25.839,-431.700161,-431.693053,-431.692109,-431.732383,9
25046,N=C1OC=C(N=C1)C#C,2.3937,81.53,-0.2293,-0.0773,0.152,0.089184,27.948,-415.590216,-415.582797,-415.581853,-415.62231,9
25047,N=C1OC=C(N=C1)C#N,3.801,74.44,-0.2588,-0.0974,0.1613,0.078926,25.785,-431.693302,-431.686265,-431.685321,-431.725207,9
25048,C#Cc1ccc(=O)[nH]c1,3.1582,84.19,-0.216,-0.0481,0.168,0.102394,28.571,-399.591459,-399.584049,-399.583104,-399.623331,9
25049,c1cc(=O)[nH]cc1C#N,1.7568,77.16,-0.2433,-0.0678,0.1754,0.092287,26.294,-415.696533,-415.689528,-415.688584,-415.728217,9
25050,C#Cc1c[nH]c(=O)nc1,5.1537,79.53,-0.2335,-0.068,0.1654,0.090535,27.55,-415.640804,-415.633488,-415.632544,-415.672792,9
25051,C#Cc1c[nH]c(=O)cn1,3.6018,80.83,-0.2268,-0.0685,0.1583,0.090266,27.667,-415.630433,-415.62315,-415.622206,-415.662259,9
25052,C#Cc1ccc(=O)oc1,3.7731,78.99,-0.2347,-0.0687,0.166,0.089041,27.906,-419.453193,-419.445818,-419.444874,-419.485159,9
25053,c1cc(=O)occ1C#N,1.0497,72.28,-0.2641,-0.0889,0.1752,0.078825,25.734,-435.556536,-435.54954,-435.548596,-435.588325,9
25054,C#Cc1cnc(=O)oc1,5.0017,74.44,-0.2532,-0.089,0.1642,0.076988,27.039,-435.501888,-435.49455,-435.493605,-435.534156,9
25055,c1c(coc(=O)n1)C#N,1.3102,67.91,-0.2874,-0.1102,0.1772,0.066675,24.961,-451.603499,-451.596516,-451.595572,-451.635613,9
25056,C#Cc1coc(=O)cn1,2.7107,75.57,-0.2461,-0.0918,0.1543,0.076959,26.949,-435.490798,-435.483559,-435.482615,-435.522739,9
25057,c1c(=O)occ(n1)C#N,1.7217,68.67,-0.2797,-0.1125,0.1672,0.066654,24.851,-451.59267,-451.585796,-451.584852,-451.624432,9
25058,N=C1NC(CC#C)=CO1,3.4255,74.18,-0.1956,0.0195,0.2152,0.112154,31.033,-416.795136,-416.786805,-416.785861,-416.828636,9
25059,N=C1NC(CC#N)=CO1,4.1438,69.53,-0.2099,-0.0003,0.2096,0.1017,29.078,-432.900555,-432.892536,-432.891591,-432.933973,9
25060,N=C1NC=C(CC#C)O1,2.9811,74.75,-0.1926,0.029,0.2216,0.111695,31.346,-416.79741,-416.788819,-416.787875,-416.831216,9
25061,N=C1NC=C(CC#N)O1,0.5536,69.98,-0.2065,0.0118,0.2183,0.101433,29.224,-432.90371,-432.895525,-432.894581,-432.937288,9
25062,N=C1OC=C(CC#C)O1,3.4894,70.05,-0.2223,0.0157,0.238,0.099712,29.414,-436.667271,-436.65927,-436.658326,-436.700413,9
25063,N=C1OC=C(CC#N)O1,0.1278,65.27,-0.2368,-0.0018,0.235,0.089352,27.361,-452.77225,-452.764602,-452.763658,-452.805283,9
25064,C#CCc1coc(=O)[nH]1,4.8384,68.83,-0.2197,0.0136,0.2333,0.100424,29.625,-436.704022,-436.695949,-436.695005,-436.737413,9
25065,c1c([nH]c(=O)o1)CC#N,4.6599,64.2,-0.2352,-0.0064,0.2288,0.089981,27.677,-452.808933,-452.801177,-452.800233,-452.842223,9
25066,C#CCc1c[nH]c(=O)[nH]1,3.8334,73.14,-0.1951,0.0282,0.2233,0.112796,31.192,-416.833109,-416.824688,-416.823744,-416.866736,9
25067,C#CCc1c[nH]c(=O)o1,4.3123,69.06,-0.2171,0.022,0.2391,0.1002,29.793,-436.706504,-436.69835,-436.697406,-436.739762,9
25068,c1c([nH]c(=O)[nH]1)CC#N,5.0743,68.52,-0.21,0.008,0.218,0.102452,29.167,-432.939313,-432.931241,-432.930297,-432.972804,9
25069,c1c(oc(=O)[nH]1)CC#N,1.131,64.32,-0.2321,0.0046,0.2367,0.089903,27.69,-452.812431,-452.804653,-452.803709,-452.845555,9
25070,C#CCc1coc(=O)o1,4.5261,64.8,-0.2461,0.0077,0.2538,0.087902,28.132,-456.575937,-456.568165,-456.567221,-456.608929,9
25071,c1c(oc(=O)o1)CC#N,1.9269,60.11,-0.262,-0.0102,0.2518,0.077533,26.102,-472.680249,-472.672823,-472.671879,-472.71314,9
25072,N=C1OC=C2C3CC3N12,3.7125,73.06,-0.1945,0.0109,0.2054,0.114433,26.448,-416.755807,-416.749233,-416.748289,-416.786747,9
25073,O=C1NC=C2C3CC3N12,4.0431,71.96,-0.1919,0.0196,0.2115,0.115013,26.702,-416.793862,-416.787153,-416.786209,-416.824919,9
25074,O=C1OC=C2C3CC3N12,5.3745,67.87,-0.2147,0.0078,0.2225,0.102545,25.261,-436.663729,-436.657322,-436.656378,-436.694671,9
25075,N=C1OC=C2C=CCN12,3.5815,77.3,-0.1851,-0.0296,0.1555,0.115312,26.56,-416.837675,-416.830918,-416.829974,-416.86891,9
25076,c1c2n(c(=O)[nH]1)CC=C2,3.7448,76.55,-0.1837,-0.0208,0.1629,0.115954,26.769,-416.876479,-416.86965,-416.868705,-416.907634,9
25077,c1c2n(c(=O)o1)CC=C2,5.1576,71.62,-0.2057,-0.0359,0.1698,0.103625,25.195,-436.74599,-436.739512,-436.738568,-436.776944,9
25078,N=C1OC=C2CC=CN12,3.4223,76.65,-0.1844,-0.0043,0.1801,0.115019,26.784,-416.834399,-416.827628,-416.826684,-416.865585,9
25079,c1c2n(c(=O)[nH]1)C=CC2,3.9248,74.57,-0.1863,-0.0013,0.185,0.115617,26.993,-416.872432,-416.865558,-416.864614,-416.903624,9
25080,c1c2n(c(=O)o1)C=CC2,5.0489,70.35,-0.2063,-0.0133,0.193,0.103299,25.402,-436.742331,-436.735825,-436.734881,-436.773304,9
25081,N=C1OC=C2CCCN12,3.9942,75.81,-0.1827,0.0322,0.2148,0.139174,28.263,-418.042354,-418.035057,-418.034113,-418.0743,9
25082,N=C1OC=C2NCCN12,4.4532,72.6,-0.1752,0.0536,0.2289,0.127765,27.962,-434.080435,-434.073205,-434.072261,-434.112188,9
25083,N=C1OC=C2OCCN12,3.0958,68.45,-0.1862,0.0522,0.2384,0.11512,26.83,-453.954078,-453.946991,-453.946047,-453.985872,9
25084,c1c2n(c(=O)[nH]1)CCC2,4.1506,74.51,-0.1835,0.043,0.2264,0.139797,28.458,-418.080186,-418.072813,-418.071868,-418.112037,9
25085,c1c2n(c(=O)[nH]1)CCO2,2.9785,67.05,-0.1817,0.0646,0.2463,0.115409,27.31,-453.991706,-453.984329,-453.983385,-454.023801,9
25086,c1c2n(c(=O)o1)CCC2,5.5635,70.28,-0.2064,0.0249,0.2313,0.127492,26.88,-437.950977,-437.94397,-437.943026,-437.982618,9
25087,c1c2n(c(=O)o1)CCN2,6.0652,67.13,-0.1932,0.0451,0.2383,0.116069,26.575,-453.988584,-453.981639,-453.980695,-454.020072,9
25088,c1c2n(c(=O)o1)CCO2,4.904,63.13,-0.2055,0.0415,0.247,0.103343,25.514,-473.861764,-473.854914,-473.85397,-473.893398,9
25089,N=C1C=CC(=O)NC=N1,2.1513,76.73,-0.2602,-0.0792,0.181,0.10418,26.747,-432.916392,-432.90918,-432.908236,-432.949038,9
25090,N=C1C=CC(=O)OC=N1,0.8107,72.22,-0.2833,-0.0935,0.1899,0.090614,26.131,-452.782012,-452.774735,-452.773791,-452.815765,9
25091,N=C1C=CNC(=O)C=N1,2.7162,77.2,-0.2405,-0.0892,0.1513,0.103732,27.128,-432.902113,-432.894803,-432.893859,-432.93535,9
25092,N=C1C=CNC(=O)N=C1,2.7524,76.98,-0.2399,-0.0831,0.1568,0.103573,27.087,-432.90189,-432.89468,-432.893736,-432.934034,9
25093,N=C1C=COC(=O)C=N1,1.3362,71.63,-0.2623,-0.1011,0.1612,0.09028,26.369,-452.765089,-452.757845,-452.756901,-452.79789,9
25094,N=C1C=COC(=O)N=C1,2.7266,70.9,-0.2603,-0.0944,0.1659,0.090301,26.229,-452.767722,-452.760608,-452.759664,-452.799796,9
25095,N=C1C=NC(=O)NC=N1,3.7875,70.76,-0.2721,-0.0808,0.1913,0.091644,26.142,-448.962838,-448.955716,-448.954772,-448.995088,9
25096,N=C1C=NC(=O)OC=N1,2.8657,65.21,-0.2895,-0.0925,0.1971,0.078464,25.326,-468.830586,-468.823574,-468.82263,-468.862696,9
25097,N=C1N=CNC(=O)C=N1,4.3436,69.4,-0.2611,-0.0878,0.1734,0.091579,26.201,-448.957871,-448.950803,-448.949859,-448.989857,9
25098,N=C1N=COC(=O)C=N1,2.6869,64.61,-0.2785,-0.1003,0.1782,0.078252,25.491,-468.823702,-468.816659,-468.815715,-468.855856,9
25099,N=C1NC=CC(=O)N=C1,4.1556,76.39,-0.2379,-0.0792,0.1587,0.103308,27.408,-432.896569,-432.889278,-432.888333,-432.928792,9
25100,N=C1NC=NC(=N)C=N1,2.2152,78.72,-0.2576,-0.0855,0.1721,0.104615,26.704,-429.066778,-429.059499,-429.058555,-429.100558,9
25101,N=C1NC=NC(=N)N=C1,3.9235,75.75,-0.2504,-0.0781,0.1724,0.104066,27.051,-429.060236,-429.053018,-429.052074,-429.092467,9
25102,N=C1NC=NC(=O)C=N1,3.3537,70.59,-0.255,-0.084,0.171,0.091637,26.236,-448.957544,-448.950422,-448.949478,-448.989679,9
25103,N=C1NC=NC(=O)N=C1,4.7205,69.14,-0.2632,-0.0826,0.1806,0.091772,26.137,-448.958868,-448.951821,-448.950876,-448.990738,9
25104,N=C1OC=CC(=N)C=N1,1.9895,76.86,-0.2512,-0.0876,0.1637,0.10251,27.174,-432.866654,-432.859391,-432.858447,-432.898963,9
25105,N=C1OC=CC(=N)N=C1,2.3198,78.38,-0.2547,-0.0894,0.1653,0.102954,27.022,-432.869389,-432.862057,-432.861112,-432.902395,9
25106,N=C1OC=CC(=O)C=C1,2.3282,76.86,-0.26,-0.0867,0.1733,0.102373,27.168,-436.714806,-436.707489,-436.706545,-436.747313,9
25107,N=C1OC=CC(=O)C=N1,3.4257,70.67,-0.2582,-0.0989,0.1593,0.089876,26.522,-452.758169,-452.750989,-452.750045,-452.790367,9
25108,N=C1OC=CC(=O)N=C1,4.1961,70.44,-0.2666,-0.0878,0.1787,0.089842,26.595,-452.76057,-452.753297,-452.752353,-452.79308,9
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25110,N=C1OC=NC(=N)C=N1,3.0566,71.67,-0.2733,-0.0871,0.1862,0.090673,26.263,-448.9293,-448.922104,-448.92116,-448.961912,9
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25118,c1cc(=O)nc[nH]c1=O,2.8656,69.44,-0.2672,-0.0846,0.1827,0.091313,26.135,-452.807409,-452.800311,-452.799367,-452.839539,9
25119,c1c(=O)nc[nH]c(=O)n1,3.9194,64.36,-0.2655,-0.0876,0.1779,0.07906,25.407,-468.85433,-468.847341,-468.846397,-468.886263,9
25120,c1c(=O)[nH]cnc(=O)n1,4.4632,63.36,-0.2738,-0.0941,0.1798,0.079338,25.248,-468.856612,-468.849717,-468.848773,-468.888305,9
25121,c1cc(=O)occc1=O,0.6416,70.72,-0.269,-0.1001,0.1688,0.089932,26.351,-456.612535,-456.6053,-456.604356,-456.64515,9
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25124,c1cc(=O)ocnc1=O,2.4313,64.43,-0.2812,-0.0969,0.1843,0.07778,25.563,-472.672634,-472.665533,-472.664589,-472.704899,9
25125,c1c(=O)ncoc(=O)n1,3.0309,59.11,-0.2809,-0.1018,0.1791,0.065945,24.566,-488.721226,-488.714353,-488.713409,-488.753065,9
25126,c1c(=O)ocnc(=O)n1,3.2332,58.59,-0.2882,-0.1074,0.1808,0.065975,24.583,-488.72145,-488.714572,-488.713627,-488.753298,9
25127,N=C1NC=NC(=C1)C#C,2.7818,84.67,-0.2198,-0.0579,0.1619,0.102637,28.6,-395.736411,-395.728965,-395.728021,-395.768359,9
25128,N=C1NC=NC(=C1)C#N,6.4018,77.29,-0.2431,-0.0811,0.162,0.092376,26.468,-411.839341,-411.832269,-411.831325,-411.871105,9
25129,N=C1NC=NC(=N1)C#C,2.3025,78.87,-0.2382,-0.0765,0.1617,0.091195,27.324,-411.79445,-411.787148,-411.786203,-411.826453,9
25130,N=C1NC=NC(=N1)C#N,5.3031,71.72,-0.2609,-0.1014,0.1595,0.080772,25.317,-427.894814,-427.887869,-427.886925,-427.92662,9
25131,N=C1OC=CC(=C1)C#C,3.0965,85.48,-0.2175,-0.0676,0.1499,0.101194,28.838,-399.549529,-399.542002,-399.541058,-399.581615,9
25132,N=C1OC=CC(=C1)C#N,3.9577,78.28,-0.2397,-0.0911,0.1485,0.090908,26.709,-415.651873,-415.644715,-415.643771,-415.683786,9
25133,N=C1OC=CC(=N1)C#C,4.8129,80.68,-0.2374,-0.0858,0.1516,0.089099,27.858,-415.595536,-415.588074,-415.58713,-415.627906,9
25134,N=C1OC=CC(=N1)C#N,5.7843,73.59,-0.2595,-0.1108,0.1487,0.078612,25.904,-431.695054,-431.687929,-431.686984,-431.727266,9
25135,N=C1OC=NC(=C1)C#C,1.2125,80.84,-0.2381,-0.0763,0.1618,0.089559,27.687,-415.606069,-415.598701,-415.597757,-415.638097,9
25136,N=C1OC=NC(=C1)C#N,4.0447,73.36,-0.2648,-0.1004,0.1644,0.079201,25.623,-431.707055,-431.700046,-431.699101,-431.7389,9
25137,N=C1OC=NC(=N1)C#C,2.9938,75.71,-0.2621,-0.0948,0.1673,0.077534,26.724,-431.654926,-431.647622,-431.646678,-431.687184,9
25138,N=C1OC=NC(=N1)C#N,5.336,68.37,-0.2883,-0.1208,0.1675,0.067034,24.789,-447.752849,-447.745889,-447.744945,-447.784905,9
25139,C#Cc1cc[nH]c(=O)c1,3.9501,82.79,-0.2215,-0.06,0.1615,0.10231,28.566,-399.58997,-399.582571,-399.581627,-399.621861,9
25140,c1c[nH]c(=O)cc1C#N,5.001,75.89,-0.2422,-0.0835,0.1587,0.092058,26.425,-415.692885,-415.68586,-415.684916,-415.724596,9
25141,C#Cc1cc[nH]c(=O)n1,5.7235,78.25,-0.2422,-0.0767,0.1656,0.090411,27.489,-415.637932,-415.630635,-415.62969,-415.669921,9
25142,C#Cc1cc(=O)[nH]cn1,2.1413,78.02,-0.2454,-0.0684,0.177,0.090699,27.334,-415.643542,-415.636312,-415.635368,-415.675373,9
25143,c1c(nc[nH]c1=O)C#N,4.6854,70.89,-0.2709,-0.0925,0.1784,0.080364,25.261,-431.745095,-431.738228,-431.737283,-431.77674,9
25144,C#Cc1nc[nH]c(=O)n1,4.051,73.07,-0.2695,-0.0854,0.1841,0.078793,26.32,-431.694437,-431.68729,-431.686346,-431.726371,9
25145,c1[nH]c(=O)nc(n1)C#N,6.4671,65.98,-0.2955,-0.111,0.1844,0.068357,24.337,-447.793497,-447.786705,-447.785761,-447.825226,9
25146,C#Cc1ccoc(=O)c1,4.5168,78.81,-0.2414,-0.0798,0.1616,0.089074,27.773,-419.453073,-419.445728,-419.444784,-419.485043,9
25147,c1coc(=O)cc1C#N,3.1537,71.87,-0.2642,-0.1043,0.1599,0.078713,25.725,-435.553802,-435.546807,-435.545863,-435.585607,9
25148,C#Cc1ccoc(=O)n1,5.7875,74.32,-0.2663,-0.0973,0.169,0.07695,26.874,-435.500617,-435.493303,-435.492359,-435.532874,9
25149,c1coc(=O)nc1C#N,5.3031,67.39,-0.289,-0.1233,0.1658,0.066423,24.968,-451.59859,-451.591602,-451.590657,-451.630697,9
25150,C#Cc1cc(=O)ocn1,2.7662,74.22,-0.2632,-0.0893,0.1739,0.077392,26.676,-435.508698,-435.501489,-435.500545,-435.540633,9
25151,c1c(ncoc1=O)C#N,2.1412,67.01,-0.2927,-0.1146,0.1782,0.066966,24.683,-451.607868,-451.601005,-451.60006,-451.639627,9
25152,C#Cc1ncoc(=O)n1,3.7798,69.35,-0.2922,-0.1073,0.1849,0.06534,25.791,-451.558914,-451.551735,-451.550791,-451.591096,9
25153,c1nc(nc(=O)o1)C#N,4.0367,62.22,-0.3208,-0.1344,0.1863,0.054808,23.9,-467.655025,-467.64818,-467.647236,-467.687013,9
25154,N=C1OC=CN1C1CC1,3.1072,76.15,-0.1862,0.0263,0.2125,0.136787,30.049,-418.006745,-417.998833,-417.997888,-418.040385,9
25155,c1cn(c(=O)[nH]1)C2CC2,3.385,74.05,-0.1889,0.0422,0.231,0.13779,30.096,-418.045347,-418.03753,-418.036586,-418.078022,9
25156,c1coc(=O)n1C2CC2,4.3987,69.94,-0.2103,0.0235,0.2337,0.125383,28.509,-437.916212,-437.908706,-437.907762,-437.948866,9
25157,N=C1OC=CN1CC#C,2.8908,73.81,-0.1945,0.0267,0.2212,0.11205,30.365,-416.785685,-416.777405,-416.776461,-416.819695,9
25158,N=C1OC=CN1CC#N,3.502,68.83,-0.2111,0.0094,0.2205,0.101694,28.321,-432.890739,-432.882837,-432.881893,-432.924632,9
25159,C#CCn1cc[nH]c1=O,3.4481,72.46,-0.1966,0.0327,0.2293,0.112768,30.553,-416.824217,-416.815914,-416.81497,-416.857917,9
25160,c1cn(c(=O)[nH]1)CC#N,4.5482,67.62,-0.2124,0.0127,0.2251,0.102437,28.467,-432.929823,-432.921914,-432.92097,-432.963249,9
25161,C#CCn1ccoc1=O,4.4112,68.37,-0.2201,0.0177,0.2379,0.100409,28.94,-436.694479,-436.686505,-436.685561,-436.728066,9
25162,c1coc(=O)n1CC#N,3.8754,63.6,-0.2369,0.0006,0.2374,0.090018,26.913,-452.798536,-452.790935,-452.789991,-452.831862,9
25163,N=C1NC=CN=C1C#N,6.2008,78.8,-0.2292,-0.0943,0.1349,0.092266,26.502,-411.831124,-411.824056,-411.823112,-411.862899,9
25164,N=C1NC=NC=C1C#C,3.1064,83.69,-0.2149,-0.0569,0.1581,0.102859,28.538,-395.736667,-395.729217,-395.728273,-395.768587,9
25165,N=C1NC=NC=C1C#N,7.0078,76.35,-0.2418,-0.0799,0.1619,0.092653,26.353,-411.841117,-411.834046,-411.833102,-411.872858,9
25166,N=C1OC=CC=C1C#C,3.2411,85.01,-0.2123,-0.0635,0.1489,0.101222,28.813,-399.547947,-399.540426,-399.539482,-399.580019,9
25167,N=C1OC=CC=C1C#N,6.6101,77.7,-0.2382,-0.0866,0.1515,0.091003,26.649,-415.652093,-415.644946,-415.644002,-415.683992,9
25168,N=C1OC=CN=C1C#C,2.219,81.29,-0.2295,-0.0833,0.1462,0.089208,27.821,-415.58824,-415.580844,-415.5799,-415.620356,9
25169,N=C1OC=CN=C1C#N,6.3574,74.17,-0.2553,-0.1086,0.1467,0.078782,25.823,-431.689218,-431.682168,-431.681224,-431.721147,9
25170,N=C1OC=NC=C1C#C,1.2293,79.25,-0.2331,-0.0741,0.159,0.089723,27.684,-415.605376,-415.597993,-415.597048,-415.637389,9
25171,N=C1OC=NC=C1C#N,5.1069,72.03,-0.2629,-0.098,0.165,0.079424,25.582,-431.707949,-431.700924,-431.699979,-431.739794,9
25172,C#Cc1ccc[nH]c1=O,4.1825,84.07,-0.213,-0.0559,0.1571,0.102373,28.537,-399.590536,-399.583131,-399.582187,-399.622399,9
25173,c1cc(c(=O)[nH]c1)C#N,7.7947,76.6,-0.2405,-0.0792,0.1613,0.092264,26.269,-415.695366,-415.688366,-415.687422,-415.727029,9
25174,C#Cc1c(=O)[nH]ccn1,3.6347,81.02,-0.2267,-0.0756,0.1511,0.090316,27.582,-415.62972,-415.622445,-415.621501,-415.661562,9
25175,C#Cc1cnc[nH]c1=O,2.3087,78.35,-0.2341,-0.066,0.1681,0.090879,27.328,-415.644929,-415.637675,-415.636731,-415.676744,9
25176,c1c(c(=O)[nH]cn1)C#N,6.2637,71.01,-0.2669,-0.0901,0.1769,0.080671,25.142,-431.748153,-431.741281,-431.740337,-431.779779,9
25177,C#Cc1cccoc1=O,4.3018,79.8,-0.2308,-0.0742,0.1567,0.089058,27.802,-419.452554,-419.445199,-419.444254,-419.484505,9
25178,c1cc(c(=O)oc1)C#N,6.909,72.47,-0.2613,-0.0984,0.1629,0.078862,25.621,-435.555494,-435.548522,-435.547578,-435.587255,9
25179,C#Cc1c(=O)occn1,2.5501,76.64,-0.2474,-0.096,0.1514,0.077038,26.818,-435.490581,-435.483358,-435.482414,-435.522537,9
25180,c1coc(=O)c(n1)C#N,6.185,69.39,-0.2778,-0.1226,0.1552,0.066639,24.798,-451.590161,-451.583295,-451.582351,-451.621914,9
25181,C#Cc1cncoc1=O,2.1913,74.09,-0.251,-0.0855,0.1655,0.07751,26.723,-435.508771,-435.501533,-435.500589,-435.540695,9
25182,c1c(c(=O)ocn1)C#N,4.8398,66.89,-0.2874,-0.1105,0.1769,0.06723,24.609,-451.609974,-451.603103,-451.602159,-451.641714,9
25183,N=C1C=CC=CNC1=O,5.0368,83.59,-0.2196,-0.0629,0.1567,0.11583,27.7,-416.849252,-416.841915,-416.840971,-416.882384,9
25184,N=C1C=CC=COC1=O,3.9604,77.69,-0.2387,-0.0772,0.1615,0.10264,26.93,-436.71896,-436.711713,-436.710769,-436.751535,9
25185,N=C1C=CN=CNC1=O,2.9121,77.1,-0.2443,-0.0714,0.1729,0.103891,26.763,-432.903127,-432.895877,-432.894933,-432.935951,9
25186,N=C1C=CN=COC1=O,1.977,72.04,-0.2619,-0.088,0.1739,0.090608,26.089,-452.774391,-452.767153,-452.766209,-452.807538,9
25187,N=C1C=NC=CNC1=O,3.3339,77.9,-0.2322,-0.0793,0.1529,0.103341,27.091,-432.891883,-432.884617,-432.883673,-432.924304,9
25188,N=C1C=NC=COC1=O,3.2711,70.31,-0.2551,-0.0893,0.1658,0.089785,26.495,-452.754441,-452.747167,-452.746223,-452.786817,9
25189,N=C1N=CC=CNC1=O,5.5979,74.75,-0.2441,-0.0671,0.1769,0.103491,27.112,-432.904768,-432.897531,-432.896587,-432.936789,9
25190,N=C1N=CC=COC1=O,5.2099,69.21,-0.2658,-0.0793,0.1865,0.090156,26.326,-452.769237,-452.762047,-452.761103,-452.801304,9
25191,N=C1N=CN=CNC1=O,3.9264,69.25,-0.2653,-0.0738,0.1915,0.091824,26.071,-448.962811,-448.955708,-448.954764,-448.994738,9
25192,N=C1N=CN=COC1=O,3.377,64.2,-0.2812,-0.0856,0.1955,0.078492,25.389,-468.829915,-468.822849,-468.821905,-468.86189,9
25193,N=C1NC=CC=CC1=O,6.2032,83.87,-0.2196,-0.0696,0.1501,0.115398,28.045,-416.837424,-416.830017,-416.829072,-416.870254,9
25194,N=C1NC=CC=NC1=N,4.0367,83.34,-0.2284,-0.0688,0.1596,0.116598,27.51,-413.011097,-413.003792,-413.002848,-413.044465,9
25195,N=C1NC=CC=NC1=O,5.25,76.34,-0.2378,-0.0756,0.1622,0.103734,27.024,-432.903407,-432.896146,-432.895202,-432.935807,9
25196,N=C1NC=CN=CC1=O,3.6902,80.51,-0.2303,-0.0969,0.1334,0.103828,26.847,-432.891376,-432.884249,-432.883305,-432.923418,9
25197,N=C1NC=NC=CC1=N,2.9527,81.86,-0.2313,-0.0615,0.1698,0.115873,27.892,-412.997707,-412.990282,-412.989337,-413.030421,9
25198,N=C1NC=NC=CC1=O,4.7128,77.68,-0.2469,-0.0792,0.1677,0.103559,27.011,-432.89172,-432.884386,-432.883442,-432.924782,9
25199,N=C1NC=NC=NC1=N,2.3216,75.64,-0.2581,-0.0726,0.1855,0.104735,26.647,-429.070107,-429.06292,-429.061976,-429.102387,9
25200,N=C1NC=NC=NC1=O,3.9465,69.95,-0.2616,-0.0823,0.1793,0.092067,25.992,-448.961913,-448.954787,-448.953843,-448.994039,9
25201,N=C1OC=CC=CC1=N,3.7784,82.74,-0.2282,-0.0675,0.1608,0.11494,27.826,-416.819065,-416.811665,-416.81072,-416.851922,9
25202,N=C1OC=CC=CC1=O,5.1246,76.67,-0.2381,-0.0829,0.1552,0.101736,27.43,-436.704017,-436.696568,-436.695624,-436.736845,9
25203,N=C1OC=CC=NC1=N,4.7745,74.23,-0.2516,-0.072,0.1796,0.102531,27.124,-432.869292,-432.861983,-432.861039,-432.901496,9
25204,N=C1OC=CC=NC1=O,5.6508,68.99,-0.2602,-0.0815,0.1787,0.089995,26.429,-452.761699,-452.754456,-452.753512,-452.79386,9
25205,N=C1OC=CN=CC1=N,2.2819,75.27,-0.2416,-0.0788,0.1628,0.101991,27.409,-432.853948,-432.846483,-432.845539,-432.88671,9
25206,N=C1OC=CN=CC1=O,3.6841,72.59,-0.2519,-0.1037,0.1482,0.08934,26.738,-452.742103,-452.734627,-452.733683,-452.775846,9
25207,N=C1OC=NC=CC1=N,2.3352,77.23,-0.2513,-0.0776,0.1737,0.103047,26.908,-432.875739,-432.868391,-432.867447,-432.908897,9
25208,N=C1OC=NC=CC1=O,3.418,71.6,-0.2603,-0.0918,0.1686,0.089828,26.56,-452.76013,-452.752731,-452.751787,-452.793101,9
25209,N=C1OC=NC=NC1=N,3.2554,69.12,-0.2712,-0.078,0.1932,0.090814,26.216,-448.929974,-448.922772,-448.921827,-448.962103,9
25210,N=C1OC=NC=NC1=O,4.4911,64.04,-0.273,-0.0884,0.1847,0.078276,25.516,-468.821933,-468.814797,-468.813853,-468.85403,9
25211,c1cc[nH]c(=O)c(=O)c1,6.1444,78.24,-0.2336,-0.078,0.1556,0.103377,26.987,-436.74353,-436.736317,-436.735373,-436.775918,9
25212,c1c[nH]c(=O)c(=O)nc1,6.4972,69.44,-0.2504,-0.0758,0.1746,0.091024,26.359,-452.797827,-452.790677,-452.789733,-452.829733,9
25213,c1cncc(=O)c(=O)[nH]1,5.0857,74.7,-0.2467,-0.1001,0.1467,0.090933,26.281,-452.781703,-452.774476,-452.773532,-452.814826,9
25214,c1cnc[nH]c(=O)c1=O,4.1765,72.24,-0.2608,-0.0884,0.1724,0.091402,26.045,-452.79588,-452.788694,-452.787749,-452.828643,9
25215,c1[nH]c(=O)c(=O)ncn1,5.1651,64.04,-0.2626,-0.0834,0.1792,0.079322,25.341,-468.855213,-468.848191,-468.847247,-468.887041,9
25216,c1ccoc(=O)c(=O)c1,5.5941,72.48,-0.2514,-0.093,0.1584,0.089413,26.608,-456.603453,-456.596099,-456.595155,-456.63647,9
25217,c1cnc(=O)c(=O)oc1,5.5036,64.09,-0.2673,-0.0896,0.1777,0.077674,25.606,-472.66126,-472.654143,-472.653198,-472.693267,9
25218,c1coc(=O)c(=O)cn1,3.4721,67.09,-0.2637,-0.1129,0.1508,0.077086,25.906,-472.641219,-472.63394,-472.632996,-472.674013,9
25219,c1cncoc(=O)c1=O,3.6235,66.55,-0.272,-0.1009,0.1711,0.077463,25.78,-472.659246,-472.651989,-472.651045,-472.691847,9
25220,c1ncoc(=O)c(=O)n1,3.8359,59.23,-0.2791,-0.0971,0.182,0.065992,24.684,-488.721382,-488.714385,-488.71344,-488.753301,9
25221,N=C1NCC2=C1N=CN2,6.8217,75.09,-0.2171,0.0078,0.2249,0.117323,26.661,-413.027003,-413.020225,-413.019281,-413.058036,9
25222,N=C1NCC2=C1N=CO2,4.7446,70.52,-0.232,-0.0153,0.2167,0.104636,25.454,-432.892426,-432.885852,-432.884908,-432.923371,9
25223,N=C1OCC2=C1C=CN2,5.3753,75.3,-0.2167,0.0076,0.2243,0.116499,26.525,-416.854354,-416.847627,-416.846683,-416.885418,9
25224,N=C1OCC2=C1C=CO2,2.8353,70.71,-0.234,-0.0127,0.2213,0.103867,25.161,-436.717857,-436.71139,-436.710446,-436.748788,9
25225,N=C1OCC2=C1N=CN2,6.7891,71.26,-0.2311,-0.0032,0.2278,0.104946,25.238,-432.905718,-432.899205,-432.898261,-432.93666,9
25226,N=C1OCC2=C1N=CO2,4.2778,66.78,-0.2495,-0.0261,0.2234,0.092236,24.035,-452.769753,-452.763453,-452.762509,-452.800595,9
25227,c1c[nH]c2c1C(=O)CC2,5.6049,77.92,-0.2206,-0.0097,0.2109,0.127829,27.341,-400.822767,-400.815775,-400.81483,-400.854337,9
25228,c1coc2c1C(=O)CC2,3.0955,73.12,-0.2383,-0.0256,0.2127,0.115102,26.087,-420.687271,-420.680504,-420.67956,-420.718717,9
25229,c1[nH]c2c(n1)C(=O)CC2,7.0735,73.6,-0.2301,-0.0207,0.2094,0.116323,26.07,-416.875377,-416.868597,-416.867652,-416.90681,9
25230,c1nc2c(o1)CCC2=O,4.6427,68.93,-0.2454,-0.0367,0.2087,0.103567,24.932,-436.740856,-436.73427,-436.733326,-436.772177,9
25231,c1c[nH]c2c1C(=O)CN2,5.8828,74.86,-0.1952,-0.0055,0.1897,0.116251,27.211,-416.862452,-416.855584,-416.85464,-416.893608,9
25232,c1coc2c1C(=O)CN2,3.6312,70.53,-0.2085,-0.017,0.1915,0.103596,25.922,-436.729987,-436.723381,-436.722436,-436.760982,9
25233,c1c[nH]c2c1C(=O)CO2,4.7319,70.4,-0.2094,-0.0143,0.1951,0.103773,26.078,-436.738332,-436.731669,-436.730725,-436.769366,9
25234,c1c[nH]c2c1C(=O)NC2,5.9788,73.2,-0.2187,0.0088,0.2275,0.116532,27.094,-416.880824,-416.873818,-416.872874,-416.91227,9
25235,c1coc2c1C(=O)NC2,3.5424,68.57,-0.2369,-0.0109,0.226,0.103782,25.807,-436.744981,-436.738133,-436.737189,-436.776647,9
25236,c1[nH]c2c(n1)C(=O)NC2,7.5848,68.93,-0.2375,-0.002,0.2355,0.104994,25.828,-432.932708,-432.925885,-432.92494,-432.964118,9
25237,c1nc2c(o1)CNC2=O,5.2573,64.42,-0.2539,-0.0241,0.2298,0.092156,24.679,-452.797402,-452.790677,-452.789733,-452.829219,9
25238,c1c[nH]c2c1C(=O)OC2,6.7403,69.32,-0.2323,-0.0069,0.2254,0.104476,25.441,-436.757304,-436.750768,-436.749823,-436.788259,9
25239,c1coc2c1C(=O)OC2,4.3669,64.82,-0.2513,-0.0265,0.2248,0.091763,24.152,-456.619686,-456.613385,-456.612441,-456.650528,9
25240,c1[nH]c2c(n1)C(=O)OC2,7.9343,65.21,-0.2529,-0.0185,0.2344,0.092925,24.177,-452.80825,-452.801922,-452.800978,-452.839082,9
25241,c1nc2c(o1)COC2=O,5.3596,60.84,-0.2744,-0.0395,0.2349,0.080147,23.028,-472.671149,-472.665018,-472.664073,-472.701892,9
25242,N=C1NCC2=C1OC=C2,4.0105,76.08,-0.2199,-0.0174,0.2025,0.116278,26.588,-416.839398,-416.832658,-416.831714,-416.870424,9
25243,N=C1NCC2=C1OC=N2,2.5925,71.35,-0.2333,-0.0312,0.2021,0.104778,25.422,-432.895574,-432.888998,-432.888053,-432.926525,9
25244,N=C1OCC2=C1NC=C2,2.7852,76.33,-0.2164,-0.0091,0.2074,0.116766,26.366,-416.858519,-416.851853,-416.850908,-416.889527,9
25245,N=C1OCC2=C1NC=N2,1.7024,71.53,-0.2328,-0.0213,0.2116,0.105273,25.089,-432.912733,-432.906271,-432.905327,-432.943636,9
25246,N=C1OCC2=C1OC=C2,3.9909,72.24,-0.2329,-0.0295,0.2034,0.103988,25.085,-436.717664,-436.711221,-436.710277,-436.748567,9
25247,N=C1OCC2=C1OC=N2,1.9385,67.59,-0.2503,-0.0439,0.2064,0.092448,23.922,-452.772494,-452.766225,-452.765281,-452.803309,9
25248,c1c[nH]c2c1CCC2=O,3.1046,79.32,-0.2248,-0.0285,0.1963,0.127936,27.235,-400.824582,-400.817611,-400.816667,-400.856127,9
25249,c1[nH]c2c(n1)CCC2=O,1.8053,74.13,-0.24,-0.0394,0.2006,0.11646,25.986,-416.880512,-416.873743,-416.872799,-416.911937,9
25250,c1coc2c1CCC2=O,4.3359,74.85,-0.2402,-0.0457,0.1945,0.115205,25.97,-420.685275,-420.678524,-420.67758,-420.716716,9
25251,c1nc2c(o1)C(=O)CC2,2.3052,69.82,-0.2514,-0.0583,0.1931,0.103702,24.815,-436.742119,-436.735545,-436.734601,-436.773449,9
25252,c1c[nH]c2c1NCC2=O,3.5475,76.48,-0.198,-0.0245,0.1736,0.116415,27.071,-416.863934,-416.857097,-416.856153,-416.895068,9
25253,c1coc2c1NCC2=O,4.9777,72.19,-0.2147,-0.041,0.1737,0.103779,25.694,-436.725206,-436.718637,-436.717693,-436.756203,9
25254,c1c[nH]c2c1OCC2=O,3.19,72.23,-0.2172,-0.0338,0.1834,0.103957,25.862,-436.738202,-436.731567,-436.730623,-436.769249,9
25255,c1c[nH]c2c1CNC2=O,3.01,74.04,-0.2189,-0.0048,0.214,0.116569,27.044,-416.884713,-416.877597,-416.876653,-416.916788,9
25256,c1[nH]c2c(n1)CNC2=O,1.3233,69.2,-0.2377,-0.0168,0.2209,0.105172,25.736,-432.939651,-432.932792,-432.931848,-432.971331,9
25257,c1coc2c1CNC2=O,4.7825,69.75,-0.2375,-0.0253,0.2122,0.103855,25.748,-436.744559,-436.737684,-436.73674,-436.77644,9
25258,c1nc2c(o1)C(=O)NC2,2.8878,65.07,-0.2585,-0.0394,0.2191,0.092397,24.556,-452.800117,-452.793462,-452.792518,-452.831656,9
25259,c1c[nH]c2c1COC2=O,4.7146,70.25,-0.2356,-0.0231,0.2124,0.10471,25.28,-436.760324,-436.753837,-436.752893,-436.791236,9
25260,c1[nH]c2c(n1)COC2=O,3.5766,65.44,-0.2548,-0.0356,0.2192,0.093183,24.037,-452.81381,-452.807519,-452.806575,-452.844627,9
25261,c1coc2c1COC2=O,5.4637,66.04,-0.2545,-0.0438,0.2107,0.091942,24.02,-456.619188,-456.612921,-456.611977,-456.649997,9
25262,c1nc2c(o1)C(=O)OC2,3.4668,61.4,-0.2765,-0.0582,0.2183,0.08037,22.882,-472.673147,-472.667046,-472.666102,-472.703877,9
25263,N=C1OCC2=CN=CN12,3.2787,69.93,-0.2416,-0.0196,0.222,0.104991,24.559,-432.914595,-432.908181,-432.907237,-432.945586,9
25264,N=C1OCC2=NC=CN12,1.1483,70.01,-0.2415,-0.0185,0.223,0.104865,24.655,-432.917893,-432.911499,-432.910555,-432.948811,9
25265,c1cc2n(c1)C(=O)CC2,2.6838,77.58,-0.2181,-0.0233,0.1948,0.127607,26.716,-400.833847,-400.826951,-400.826007,-400.865546,9
25266,c1c2n(cn1)C(=O)CC2,3.5742,72.18,-0.237,-0.0399,0.1971,0.11622,25.474,-416.886593,-416.87985,-416.878906,-416.918308,9
25267,c1cn2c(n1)CCC2=O,1.4421,72.49,-0.2393,-0.0362,0.2032,0.116146,25.556,-416.891339,-416.884634,-416.88369,-416.922858,9
25268,c1cc2n(c1)C(=O)CN2,2.9872,74.46,-0.1938,-0.0225,0.1713,0.11604,26.556,-416.871622,-416.864886,-416.863942,-416.902746,9
25269,c1c2n(cn1)C(=O)CN2,3.8871,69.4,-0.2103,-0.0401,0.1702,0.104613,25.294,-432.923379,-432.916811,-432.915867,-432.954465,9
25270,c1cn2c(n1)NCC2=O,2.0124,69.3,-0.2141,-0.0326,0.1815,0.104673,25.388,-432.933548,-432.927006,-432.926061,-432.964514,9
25271,c1cc2n(c1)C(=O)CO2,1.3132,70.31,-0.2092,-0.0323,0.1769,0.103503,25.384,-436.745224,-436.738685,-436.737741,-436.776257,9
25272,c1c2n(cn1)C(=O)CO2,2.4183,65.38,-0.2273,-0.0507,0.1767,0.092039,24.114,-452.795577,-452.789208,-452.788264,-452.826578,9
25273,c1cn2c(n1)OCC2=O,1.0217,65.11,-0.2341,-0.0444,0.1897,0.09225,24.039,-452.805383,-452.799071,-452.798126,-452.836273,9
25274,c1cc2n(c1)C(=O)NC2,3.3798,73.17,-0.2174,-0.0016,0.2158,0.116218,26.496,-416.892249,-416.885208,-416.884264,-416.924571,9
25275,c1c2n(cn1)C(=O)NC2,4.4164,68.36,-0.237,-0.016,0.2211,0.105166,25.07,-432.945835,-432.939153,-432.938208,-432.977216,9
25276,c1cn2c(n1)CNC2=O,2.2409,68.19,-0.2378,-0.0151,0.2227,0.104891,25.268,-432.949158,-432.942397,-432.941452,-432.98076,9
25277,c1cc2n(c1)C(=O)OC2,3.5809,69.35,-0.2313,-0.0183,0.213,0.104313,24.737,-436.765608,-436.759203,-436.758259,-436.796544,9
25278,c1c2n(cn1)C(=O)OC2,3.0721,64.49,-0.2516,-0.0338,0.2178,0.092964,23.459,-452.817616,-452.811381,-452.810437,-452.848501,9
25279,c1cn2c(n1)COC2=O,1.4526,64.46,-0.2528,-0.0326,0.2202,0.092814,23.57,-452.820925,-452.814706,-452.813762,-452.851748,9
25280,c1cc2n(c1)CCC2=O,4.18,80.11,-0.2251,-0.0335,0.1917,0.127763,26.667,-400.822538,-400.815614,-400.814669,-400.854292,9
25281,c1cn2c(n1)C(=O)CC2,5.9817,75.41,-0.2419,-0.0491,0.1928,0.116279,25.465,-416.874399,-416.867684,-416.86674,-416.90595,9
25282,c1c2n(cn1)CCC2=O,4.5289,74.33,-0.2438,-0.0464,0.1974,0.116463,25.38,-416.876297,-416.869546,-416.868602,-416.908019,9
25283,c1cc([nH]c1)C#CC=O,5.5196,96.39,-0.2223,-0.0658,0.1565,0.101903,28.297,-399.57108,-399.563111,-399.562167,-399.604594,9
25284,c1cc(oc1)C#CC=O,4.5672,91.04,-0.2371,-0.0782,0.1588,0.08911,27.004,-419.434742,-419.426987,-419.426042,-419.468196,9
25285,c1c([nH]cn1)C#CC=O,5.0059,89.04,-0.2399,-0.0765,0.1635,0.090466,26.994,-415.627057,-415.619263,-415.618319,-415.660543,9
25286,c1c(ocn1)C#CC=O,3.0539,83.95,-0.2563,-0.0897,0.1666,0.077728,25.772,-435.49219,-435.484592,-435.483648,-435.525607,9
25287,c1cnc([nH]1)C#CC=O,6.5668,90.31,-0.2387,-0.079,0.1597,0.090275,27.033,-415.623342,-415.615562,-415.614618,-415.656817,9
25288,c1coc(n1)C#CC=O,4.8255,84.54,-0.2568,-0.0935,0.1633,0.077465,25.876,-435.487524,-435.479894,-435.47895,-435.521079,9
25289,c1c[nH]cc1C#CC=O,6.4017,90.66,-0.2259,-0.0554,0.1705,0.101915,28.405,-399.569696,-399.561695,-399.560751,-399.603317,9
25290,c1c(nc[nH]1)C#CC=O,6.6096,85.63,-0.2379,-0.0637,0.1742,0.090358,27.089,-415.62549,-415.617693,-415.616749,-415.659018,9
25291,c1cocc1C#CC=O,4.1907,83.98,-0.2441,-0.071,0.173,0.089164,27.138,-419.432622,-419.424809,-419.423865,-419.466255,9
25292,c1c(nco1)C#CC=O,3.7636,79.23,-0.2578,-0.0794,0.1784,0.077635,25.907,-435.490173,-435.482542,-435.481598,-435.523723,9
25293,c1cc([nH]c1)C(=O)C=O,2.8371,75.8,-0.2364,-0.0919,0.1445,0.101891,27.561,-436.749909,-436.742304,-436.74136,-436.782591,9
25294,c1cc(oc1)C(=O)C=O,5.6,71.42,-0.2476,-0.1001,0.1474,0.088559,26.712,-456.602431,-456.5948,-456.593856,-456.635668,9
25295,c1c([nH]cn1)C(=O)C=O,2.593,69.67,-0.2573,-0.1034,0.1539,0.090448,26.31,-452.805146,-452.797699,-452.796754,-452.83779,9
25296,c1c(ocn1)C(=O)C=O,0.896,65.11,-0.2626,-0.1117,0.1509,0.077214,25.409,-472.662481,-472.655021,-472.654077,-472.695821,9
25297,c1cnc([nH]1)C(=O)C=O,5.4165,71.52,-0.2476,-0.1017,0.1459,0.09011,26.483,-452.799239,-452.791706,-452.790762,-452.832151,9
25298,c1coc(n1)C(=O)C=O,5.3272,66.43,-0.2556,-0.1129,0.1426,0.077004,25.575,-472.657229,-472.64976,-472.648816,-472.690344,9
25299,c1c[nH]cc1C(=O)C=O,4.3047,72.44,-0.2341,-0.0832,0.1509,0.101782,27.81,-436.745457,-436.737791,-436.736847,-436.778251,9
25300,c1c(nc[nH]1)C(=O)C=O,7.6128,68.07,-0.2335,-0.0867,0.1467,0.089976,26.689,-452.795899,-452.788273,-452.787329,-452.829126,9
25301,c1cocc1C(=O)C=O,1.6865,67.18,-0.2526,-0.0988,0.1538,0.089,26.596,-456.608265,-456.600785,-456.599841,-456.640999,9
25302,c1c(nco1)C(=O)C=O,4.9417,62.81,-0.2493,-0.1042,0.1452,0.077112,25.597,-472.658863,-472.651372,-472.650428,-472.692141,9
25303,c1ccn(c1)C(=O)C=O,0.8979,72.21,-0.2326,-0.102,0.1306,0.101331,27.406,-436.742131,-436.73456,-436.733616,-436.774961,9
25304,c1cn(cn1)C(=O)C=O,1.5382,66.93,-0.254,-0.1149,0.1391,0.089857,26.204,-452.797474,-452.790057,-452.789113,-452.830238,9
25305,c1c[nH]c(c1C=O)C=O,2.9433,77.13,-0.251,-0.0812,0.1698,0.101935,27.553,-436.754499,-436.74687,-436.745926,-436.787051,9
25306,c1coc(c1C=O)C=O,1.7307,72.31,-0.268,-0.0973,0.1707,0.088767,26.671,-456.610162,-456.6026,-456.601656,-456.642805,9
25307,c1[nH]c(c(n1)C=O)C=O,3.6703,71.92,-0.2622,-0.093,0.1692,0.090164,26.45,-452.805447,-452.797945,-452.797001,-452.838012,9
25308,c1nc(c(o1)C=O)C=O,1.2178,67.31,-0.2777,-0.1091,0.1685,0.077093,25.563,-472.663561,-472.656129,-472.655185,-472.696214,9
25309,C#Cc1cc[nH]c1C=O,2.5853,83.76,-0.2298,-0.0588,0.171,0.101486,29.046,-399.577985,-399.570234,-399.56929,-399.610373,9
25310,c1c[nH]c(c1C#N)C=O,5.0457,76.84,-0.2572,-0.0792,0.178,0.091391,26.755,-415.682565,-415.675215,-415.674271,-415.714781,9
25311,C#Cc1ccoc1C=O,3.9183,79.01,-0.2465,-0.0737,0.1728,0.088447,28.004,-419.43516,-419.427529,-419.426585,-419.467565,9
25312,c1coc(c1C#N)C=O,4.097,72.3,-0.2747,-0.0954,0.1792,0.078186,25.867,-435.537127,-435.529853,-435.528909,-435.569398,9
25313,C#Cc1c([nH]cn1)C=O,1.0949,78.67,-0.2419,-0.0707,0.1712,0.089942,27.761,-415.632241,-415.624669,-415.623725,-415.664576,9
25314,c1[nH]c(c(n1)C#N)C=O,4.9074,71.64,-0.2745,-0.0924,0.1822,0.079688,25.6,-431.734362,-431.727166,-431.726222,-431.766529,9
25315,C#Cc1c(ocn1)C=O,1.964,74.16,-0.2604,-0.0862,0.1742,0.07697,26.746,-435.491667,-435.484209,-435.483265,-435.524025,9
25316,c1nc(c(o1)C=O)C#N,2.9192,67.31,-0.289,-0.1092,0.1798,0.066569,24.72,-451.591045,-451.583923,-451.582979,-451.623271,9
25317,C#Cc1c(cc[nH]1)C=O,5.1611,83.56,-0.2239,-0.0491,0.1748,0.101189,29.325,-399.573159,-399.565294,-399.56435,-399.605679,9
25318,c1c[nH]c(c1C=O)C#N,5.313,76.53,-0.2543,-0.0709,0.1833,0.091026,27.08,-415.675211,-415.66773,-415.666786,-415.707589,9
25319,C#Cc1c(nc[nH]1)C=O,6.626,78.74,-0.2413,-0.0595,0.1818,0.089556,28.065,-415.625882,-415.618206,-415.617262,-415.658333,9
25320,c1[nH]c(c(n1)C=O)C#N,5.5103,71.88,-0.2644,-0.0823,0.1821,0.079299,25.902,-431.726168,-431.718855,-431.717911,-431.75849,9
25321,C#Cc1c(cco1)C=O,2.6488,79.21,-0.2388,-0.0684,0.1704,0.088387,28.052,-419.435483,-419.427823,-419.426879,-419.467942,9
25322,c1coc(c1C=O)C#N,3.6825,71.99,-0.2712,-0.0918,0.1794,0.0781,25.929,-435.534643,-435.527337,-435.526393,-435.566974,9
25323,C#Cc1c(nco1)C=O,4.3664,74.57,-0.2577,-0.0791,0.1787,0.076826,26.839,-435.490231,-435.482744,-435.4818,-435.522631,9
25324,c1nc(c(o1)C#N)C=O,3.0425,67.5,-0.281,-0.1036,0.1774,0.066428,24.807,-451.587395,-451.580239,-451.579295,-451.619683,9
25325,c1cn2c(c1C=O)CC2,5.9802,81.35,-0.2221,-0.0228,0.1993,0.126062,27.688,-400.768152,-400.760677,-400.759733,-400.800629,9
25326,c1nc(c2n1CC2)C=O,7.6093,77.14,-0.236,-0.0316,0.2044,0.114576,26.472,-416.819948,-416.812713,-416.811768,-416.852095,9
25327,N=C1C=C(NC=N1)C=O,2.6822,78.48,-0.2286,-0.0904,0.1382,0.103352,27.099,-432.918125,-432.910836,-432.909892,-432.950212,9
25328,N=C1C=C(OC=N1)C=O,0.4061,73.27,-0.2597,-0.0953,0.1644,0.090303,26.114,-452.777925,-452.770727,-452.769783,-452.810092,9
25329,N=C1C=CNC(C=O)=N1,6.4782,76.04,-0.2222,-0.091,0.1312,0.102384,27.83,-432.902323,-432.894739,-432.893795,-432.934852,9
25330,N=C1C=COC(C=O)=N1,1.2272,71.33,-0.2532,-0.0993,0.1539,0.090111,26.32,-452.774604,-452.767342,-452.766398,-452.806864,9
25331,N=C1N=COC(C=O)=N1,2.2512,66.98,-0.278,-0.1096,0.1684,0.078226,25.3,-468.828984,-468.821808,-468.820863,-468.86149,9
25332,c1c[nH]c(cc1=O)C=O,3.5452,75.72,-0.2314,-0.0885,0.1429,0.102825,27.166,-436.758594,-436.751371,-436.750426,-436.7905,9
25333,c1coc(cc1=O)C=O,1.2688,70.79,-0.2524,-0.0955,0.1569,0.089616,26.288,-456.613289,-456.606096,-456.605152,-456.645371,9
25334,c1c(ocnc1=O)C=O,2.0962,65.93,-0.2693,-0.1083,0.161,0.077731,25.33,-472.670311,-472.663182,-472.662238,-472.702569,9
25335,c1coc(nc1=O)C=O,6.0632,64.75,-0.2636,-0.1069,0.1567,0.077291,25.628,-472.664154,-472.656911,-472.655966,-472.696633,9
25336,c1nc(=O)nc(o1)C=O,5.8264,59.69,-0.2802,-0.1217,0.1585,0.065199,24.704,-488.719003,-488.711688,-488.710744,-488.754023,9
25337,N=C1NC=NC(C=O)=C1,5.4439,76.0,-0.2326,-0.0851,0.1476,0.103044,27.223,-432.916303,-432.908986,-432.908042,-432.948398,9
25338,N=C1NC=NC(C=O)=N1,4.7042,69.9,-0.2491,-0.1017,0.1474,0.091274,26.184,-448.9692,-448.961903,-448.960958,-449.001668,9
25339,N=C1OC=CC(C=O)=C1,1.5523,78.07,-0.2318,-0.0925,0.1393,0.101645,27.36,-436.728833,-436.721479,-436.720535,-436.761003,9
25340,N=C1OC=CC(C=O)=N1,6.2635,72.08,-0.2482,-0.1116,0.1365,0.088919,26.811,-452.765966,-452.758462,-452.757518,-452.79896,9
25341,N=C1OC=NC(C=O)=C1,3.3449,71.96,-0.2547,-0.1023,0.1524,0.089858,26.394,-452.784864,-452.777604,-452.77666,-452.817049,9
25342,N=C1OC=NC(C=O)=N1,5.1084,66.47,-0.2771,-0.1192,0.1579,0.077495,25.691,-468.828022,-468.820696,-468.819752,-468.86078,9
25343,c1c[nH]c(=O)cc1C=O,2.5755,75.0,-0.2325,-0.0864,0.1461,0.102749,27.101,-436.768754,-436.761517,-436.760573,-436.80075,9
25344,c1c(nc[nH]c1=O)C=O,4.3224,69.29,-0.2596,-0.0954,0.1642,0.091038,26.026,-452.822572,-452.815455,-452.814511,-452.85457,9
25345,c1coc(=O)cc1C=O,1.6792,70.9,-0.2547,-0.1049,0.1498,0.089426,26.397,-456.630495,-456.62329,-456.622346,-456.662593,9
25346,c1c(ncoc1=O)C=O,2.7871,65.21,-0.2818,-0.1152,0.1667,0.077623,25.475,-472.686216,-472.679092,-472.678148,-472.718343,9
25347,c1c[nH]c(=O)nc1C=O,4.6715,69.66,-0.252,-0.1005,0.1515,0.090831,26.166,-452.818142,-452.810982,-452.810038,-452.850246,9
25348,c1[nH]c(=O)nc(n1)C=O,4.1241,64.32,-0.2691,-0.1071,0.1619,0.07903,25.125,-468.87054,-468.863447,-468.862503,-468.902808,9
25349,c1coc(=O)nc1C=O,3.4503,65.61,-0.2774,-0.1205,0.1569,0.077289,25.631,-472.67909,-472.671896,-472.670952,-472.711487,9
25350,c1nc(nc(=O)o1)C=O,1.8497,60.43,-0.286,-0.129,0.1571,0.065525,24.649,-488.73332,-488.726191,-488.725247,-488.765837,9
25351,C#Cc1cc([nH]c1)C=O,1.7789,85.77,-0.2262,-0.0534,0.1728,0.101412,29.079,-399.577595,-399.569808,-399.568864,-399.610003,9
25352,c1c(c[nH]c1C=O)C#N,2.6704,78.29,-0.2567,-0.0703,0.1865,0.091343,26.752,-415.683299,-415.675926,-415.674982,-415.71552,9
25353,C#Cc1cc(oc1)C=O,3.4682,80.55,-0.2445,-0.0669,0.1776,0.088382,28.029,-419.434539,-419.426872,-419.425928,-419.466988,9
25354,c1c(coc1C=O)C#N,0.8113,73.45,-0.2753,-0.0846,0.1907,0.078181,25.837,-435.537699,-435.530411,-435.529466,-435.569979,9
25355,C#Cc1c[nH]c(n1)C=O,5.8777,81.72,-0.237,-0.066,0.171,0.089149,28.194,-415.621335,-415.613653,-415.612709,-415.653776,9
25356,c1c(nc([nH]1)C=O)C#N,7.6569,73.98,-0.2708,-0.0837,0.1871,0.078959,25.986,-431.724684,-431.717383,-431.716439,-431.756958,9
25357,C#Cc1coc(n1)C=O,2.9465,75.95,-0.2546,-0.084,0.1706,0.076669,26.949,-435.489302,-435.481797,-435.480852,-435.521659,9
25358,c1c(nc(o1)C=O)C#N,2.0089,68.73,-0.291,-0.1024,0.1886,0.066367,24.835,-451.590349,-451.583206,-451.582262,-451.622539,9
25359,c1c(c[nH]c1C=O)C=O,1.0342,78.29,-0.2493,-0.0622,0.1871,0.101955,27.452,-436.757465,-436.749835,-436.74889,-436.790032,9
25360,c1c(coc1C=O)C=O,2.4796,73.04,-0.2666,-0.0768,0.1898,0.088713,26.619,-456.611729,-456.604134,-456.60319,-456.64444,9
25361,c1c(nc([nH]1)C=O)C=O,8.0482,73.68,-0.2564,-0.0777,0.1787,0.089479,26.767,-452.79705,-452.789476,-452.788531,-452.829734,9
25362,c1c(nc(o1)C=O)C=O,2.9842,68.23,-0.2721,-0.0935,0.1786,0.076962,25.611,-472.664437,-472.657014,-472.65607,-472.697075,9
25363,c1c(cn2c1CC2)C=O,5.4947,82.24,-0.2183,-0.0262,0.1921,0.126086,27.658,-400.768327,-400.760915,-400.75997,-400.800497,9
25364,c1c(nc2n1CC2)C=O,7.3954,77.91,-0.2365,-0.034,0.2025,0.114382,26.571,-416.821547,-416.814285,-416.813341,-416.853719,9
25365,C#Cc1ccc([nH]1)C=O,3.7737,89.78,-0.2241,-0.0595,0.1646,0.100995,29.286,-399.573717,-399.565837,-399.564893,-399.606244,9
25366,c1cc([nH]c1C=O)C#N,0.8325,81.26,-0.2541,-0.08,0.174,0.090801,27.084,-415.675917,-415.668418,-415.667474,-415.708284,9
25367,C#Cc1ccc(o1)C=O,4.0054,84.75,-0.2384,-0.0742,0.1642,0.088291,27.925,-419.436021,-419.428402,-419.427458,-419.468469,9
25368,c1cc(oc1C=O)C#N,5.3088,76.23,-0.2709,-0.0961,0.1748,0.077986,25.835,-435.535399,-435.528133,-435.527189,-435.567692,9
25369,C#Cc1[nH]c(cn1)C=O,4.4679,83.57,-0.2414,-0.0701,0.1712,0.089433,28.004,-415.626133,-415.618425,-415.617481,-415.65861,9
25370,C#Cc1ncc(o1)C=O,1.9403,78.67,-0.26,-0.0864,0.1736,0.076844,26.667,-435.490254,-435.482806,-435.481861,-435.522643,9
25371,c1c(oc(n1)C#N)C=O,4.0912,70.8,-0.2883,-0.11,0.1784,0.066345,24.739,-451.586383,-451.579259,-451.578315,-451.618613,9
25372,C#Cc1cnc([nH]1)C=O,5.512,84.8,-0.2394,-0.0723,0.167,0.089331,28.066,-415.62417,-415.616472,-415.615528,-415.656628,9
25373,C#Cc1cnc(o1)C=O,4.424,80.34,-0.2539,-0.0899,0.164,0.076594,26.888,-435.48903,-435.481511,-435.480567,-435.521423,9
25374,c1c(oc(n1)C=O)C#N,0.0961,71.69,-0.2895,-0.1117,0.1778,0.066224,24.838,-451.586993,-451.579815,-451.578871,-451.619252,9
25375,c1cc([nH]c1C=O)C=O,2.4817,82.08,-0.25,-0.0844,0.1655,0.101331,27.804,-436.751288,-436.743548,-436.742604,-436.78394,9
25376,c1cc(oc1C=O)C=O,5.8195,75.6,-0.2673,-0.098,0.1693,0.088635,26.554,-456.611775,-456.604261,-456.603317,-456.644436,9
25377,c1c(oc(n1)C=O)C=O,2.2348,70.59,-0.281,-0.1114,0.1696,0.076966,25.534,-472.66437,-472.656949,-472.656004,-472.697012,9
25378,c1cc(n2c1CC2)C=O,5.295,82.99,-0.2201,-0.0361,0.184,0.126048,27.584,-400.768993,-400.761537,-400.760593,-400.801429,9
25379,c1c(n2c(n1)CC2)C=O,5.5187,77.11,-0.2383,-0.0486,0.1897,0.114539,26.46,-416.823772,-416.816444,-416.8155,-416.85623,9
25380,c1c2n(c(n1)C=O)CC2,6.8928,78.71,-0.2365,-0.0507,0.1858,0.114494,26.44,-416.818351,-416.811125,-416.810181,-416.850446,9
25381,N=C1NC(C=O)=CN=C1,2.1997,79.32,-0.2243,-0.0999,0.1244,0.103051,27.15,-432.910612,-432.903344,-432.902399,-432.942656,9
25382,N=C1NC(C=O)=NC=C1,2.5864,76.83,-0.2298,-0.0982,0.1316,0.103497,26.878,-432.922546,-432.915359,-432.914415,-432.95448,9
25383,N=C1NC(C=O)=NC=N1,1.489,70.35,-0.2491,-0.1142,0.1349,0.091096,26.22,-448.965549,-448.958249,-448.957305,-448.99795,9
25384,N=C1OC(C=O)=CC=C1,4.2724,79.55,-0.2331,-0.0944,0.1387,0.101569,27.325,-436.727389,-436.720031,-436.719086,-436.759619,9
25385,N=C1OC(C=O)=CC=N1,5.4437,73.41,-0.2512,-0.1143,0.1369,0.089585,26.378,-452.771843,-452.76449,-452.763545,-452.804601,9
25386,N=C1OC(C=O)=CN=C1,1.9595,74.57,-0.2529,-0.1084,0.1445,0.089657,26.423,-452.768721,-452.761438,-452.760494,-452.801001,9
25387,N=C1OC(C=O)=NC=C1,2.422,73.05,-0.2537,-0.1062,0.1475,0.08979,26.413,-452.781599,-452.774325,-452.773381,-452.813855,9
25388,N=C1OC(C=O)=NC=N1,0.8365,66.07,-0.2754,-0.1248,0.1506,0.077834,25.497,-468.828491,-468.821199,-468.820254,-468.861177,9
25389,c1cc([nH]c(=O)c1)C=O,4.6684,77.49,-0.2355,-0.0946,0.1409,0.102861,26.902,-436.772972,-436.765819,-436.764875,-436.804851,9
25390,c1cc(oc(=O)c1)C=O,6.0123,73.33,-0.2576,-0.1035,0.1541,0.089336,26.373,-456.62888,-456.621667,-456.620723,-456.66103,9
25391,c1cnc(=O)[nH]c1C=O,5.4881,71.33,-0.2558,-0.1143,0.1415,0.090875,25.976,-452.81868,-452.811573,-452.810629,-452.850751,9
25392,c1cnc(=O)oc1C=O,6.095,67.53,-0.2821,-0.1238,0.1583,0.077164,25.562,-472.674512,-472.667284,-472.66634,-472.707101,9
25393,c1c([nH]c(=O)cn1)C=O,2.9854,72.98,-0.2515,-0.1078,0.1437,0.090901,26.036,-452.813076,-452.806009,-452.805065,-452.844951,9
25394,c1c(oc(=O)cn1)C=O,0.6803,68.61,-0.2726,-0.1202,0.1524,0.07725,25.612,-472.66938,-472.662217,-472.661273,-472.701506,9
25395,c1cnc([nH]c1=O)C=O,0.5505,71.07,-0.2592,-0.1041,0.1551,0.09059,26.172,-452.814725,-452.807528,-452.806584,-452.846859,9
25396,c1cnc(oc1=O)C=O,1.7986,66.8,-0.2808,-0.1146,0.1663,0.077328,25.611,-472.680487,-472.673282,-472.672337,-472.71276,9
25397,c1nc([nH]c(=O)n1)C=O,3.5592,64.45,-0.2795,-0.1248,0.1547,0.079299,24.926,-468.875432,-468.86845,-468.867505,-468.907455,9
25398,c1nc(oc(=O)n1)C=O,1.2802,60.73,-0.2953,-0.1341,0.1612,0.065295,24.792,-488.730393,-488.723181,-488.722237,-488.763032,9
25399,N=C1NC=CN=C1C=O,7.1181,77.84,-0.2227,-0.0888,0.1339,0.102436,27.602,-432.897165,-432.889673,-432.888729,-432.929712,9
25400,N=C1NC=NC=C1C=O,5.8609,75.11,-0.2348,-0.0808,0.1541,0.103373,27.116,-432.916973,-432.909634,-432.90869,-432.949096,9
25401,N=C1OC=CC=C1C=O,4.5829,76.66,-0.2308,-0.0863,0.1444,0.101788,27.358,-436.729535,-436.722154,-436.72121,-436.761769,9
25402,N=C1OC=CN=C1C=O,4.8814,72.86,-0.247,-0.1057,0.1413,0.089334,26.672,-452.762764,-452.755335,-452.754391,-452.795523,9
25403,N=C1OC=NC=C1C=O,3.5929,70.59,-0.2558,-0.0967,0.1591,0.090107,26.378,-452.784877,-452.777565,-452.77662,-452.817144,9
25404,c1cc(c(=O)[nH]c1)C=O,6.9515,76.34,-0.2347,-0.0757,0.159,0.102717,27.008,-436.766157,-436.758913,-436.757969,-436.798218,9
25405,c1cc(c(=O)oc1)C=O,6.6486,72.08,-0.2535,-0.0925,0.161,0.089254,26.473,-456.628123,-456.620881,-456.619937,-456.660314,9
25406,c1c(c(=O)[nH]cn1)C=O,5.046,70.25,-0.2477,-0.0858,0.1619,0.091154,25.91,-452.819854,-452.812721,-452.811777,-452.851898,9
25407,c1c(c(=O)ocn1)C=O,4.4014,66.04,-0.2644,-0.1036,0.1608,0.077663,25.486,-472.683564,-472.676404,-472.675459,-472.71575,9
25408,c1cnc(c(=O)[nH]1)C=O,6.2858,72.45,-0.2423,-0.0995,0.1428,0.090596,26.279,-452.804755,-452.797545,-452.796601,-452.836904,9
25409,c1coc(=O)c(n1)C=O,4.2492,68.01,-0.2601,-0.119,0.1411,0.077178,25.66,-472.664475,-472.657272,-472.656328,-472.696813,9
25410,N=C1NC=C(C=O)N=C1,4.1714,81.31,-0.2302,-0.0696,0.1606,0.103093,27.138,-432.908721,-432.901452,-432.900507,-432.940769,9
25411,N=C1OC=C(C=O)C=C1,2.2724,78.89,-0.2364,-0.0701,0.1663,0.101866,27.284,-436.732236,-436.724915,-436.723971,-436.764343,9
25412,N=C1OC=C(C=O)C=N1,4.2016,74.23,-0.2584,-0.0884,0.17,0.089691,26.482,-452.778026,-452.770725,-452.769781,-452.81044,9
25413,N=C1OC=C(C=O)N=C1,1.5105,74.11,-0.2514,-0.0908,0.1606,0.089712,26.481,-452.773121,-452.76587,-452.764926,-452.805276,9
25414,c1cc(=O)[nH]cc1C=O,3.0762,77.68,-0.2395,-0.0609,0.1786,0.103064,26.899,-436.774451,-436.767282,-436.766338,-436.80633,9
25415,c1c(ncc(=O)[nH]1)C=O,4.7605,73.91,-0.254,-0.0782,0.1759,0.090733,26.164,-452.809208,-452.802094,-452.80115,-452.841156,9
25416,c1c(cnc(=O)[nH]1)C=O,5.2674,72.69,-0.2615,-0.0786,0.1829,0.091089,25.974,-452.821603,-452.814486,-452.813542,-452.85364,9
25417,c1cc(=O)occ1C=O,1.4917,72.3,-0.2599,-0.0785,0.1814,0.089626,26.351,-456.63506,-456.627885,-456.626941,-456.66707,9
25418,c1c(=O)occ(n1)C=O,2.4104,68.44,-0.2703,-0.1016,0.1687,0.077375,25.541,-472.668431,-472.661325,-472.660381,-472.700534,9
25419,c1c(coc(=O)n1)C=O,3.6759,67.55,-0.2799,-0.0985,0.1814,0.077423,25.628,-472.681702,-472.67451,-472.673566,-472.714055,9
25420,C#Cc1cc(c[nH]1)C=O,3.8683,85.04,-0.2213,-0.0377,0.1836,0.101136,29.305,-399.573024,-399.565121,-399.564177,-399.605585,9
25421,c1c(c[nH]c1C#N)C=O,1.7138,77.71,-0.2525,-0.0545,0.198,0.091026,27.017,-415.676262,-415.668764,-415.66782,-415.70865,9
25422,C#Cc1[nH]cc(n1)C=O,6.7628,80.37,-0.2417,-0.0437,0.1979,0.089341,28.085,-415.623514,-415.615842,-415.614897,-415.655991,9
25423,c1c(nc([nH]1)C#N)C=O,6.9483,73.31,-0.2636,-0.0636,0.1999,0.079018,25.981,-431.723627,-431.716314,-431.71537,-431.755943,9
25424,C#Cc1cc(co1)C=O,2.7151,80.18,-0.2358,-0.0575,0.1783,0.088224,28.134,-419.433734,-419.425989,-419.425045,-419.466284,9
25425,c1c(coc1C#N)C=O,1.7941,72.89,-0.2696,-0.0761,0.1935,0.078018,25.935,-435.534286,-435.526926,-435.525981,-435.566665,9
25426,C#Cc1nc(co1)C=O,4.28,75.52,-0.2596,-0.0607,0.1989,0.076594,26.899,-435.486722,-435.47922,-435.478275,-435.519156,9
25427,c1c(nc(o1)C#N)C=O,5.1613,68.56,-0.2794,-0.0829,0.1965,0.066156,24.907,-451.583619,-451.576453,-451.575509,-451.615897,9
25428,C#Cc1c[nH]cc1C=O,4.676,80.44,-0.2261,-0.0389,0.1872,0.101248,29.399,-399.571358,-399.563484,-399.56254,-399.603878,9
25429,c1c(c(c[nH]1)C#N)C=O,6.652,74.01,-0.2554,-0.0568,0.1986,0.091177,27.06,-415.676792,-415.669326,-415.668382,-415.709158,9
25430,C#Cc1cocc1C=O,2.8021,74.74,-0.2439,-0.057,0.1869,0.088435,28.183,-419.432359,-419.424642,-419.423698,-419.464909,9
25431,c1c(c(co1)C#N)C=O,3.7172,68.67,-0.2734,-0.0744,0.199,0.078236,25.969,-435.53532,-435.527981,-435.527036,-435.567723,9
25432,c1c(c(c[nH]1)C=O)C=O,4.2783,73.9,-0.2465,-0.0601,0.1864,0.1018,27.788,-436.7485,-436.740752,-436.739808,-436.781225,9
25433,c1c(c(co1)C=O)C=O,1.3666,68.18,-0.265,-0.0735,0.1915,0.088758,26.787,-456.607245,-456.599571,-456.598627,-456.640112,9
25434,N=C1C=COC=C1C=O,4.6089,73.45,-0.2396,-0.067,0.1726,0.102422,27.118,-436.719604,-436.712272,-436.711328,-436.75177,9
25435,N=C1N=CNC=C1C=O,6.0867,74.55,-0.228,-0.0698,0.1582,0.103477,27.297,-432.915085,-432.907678,-432.906733,-432.947398,9
25436,N=C1N=COC=C1C=O,3.5317,68.78,-0.257,-0.0801,0.1769,0.09056,26.19,-452.779181,-452.771923,-452.770978,-452.811474,9
25437,c1c[nH]cc(c1=O)C=O,6.8759,73.72,-0.2273,-0.0638,0.1635,0.103102,27.252,-436.757699,-436.750397,-436.749453,-436.789696,9
25438,c1cocc(c1=O)C=O,6.1247,68.76,-0.2379,-0.069,0.1689,0.089653,26.321,-456.609846,-456.602595,-456.60165,-456.642112,9
25439,c1c(c(=O)nco1)C=O,6.5124,64.16,-0.2539,-0.0833,0.1706,0.077678,25.433,-472.667035,-472.659842,-472.658898,-472.699602,9
25440,N=C1C=CN(C=O)C=N1,3.2535,79.28,-0.2391,-0.0648,0.1742,0.103399,26.636,-432.920704,-432.913542,-432.912597,-432.952675,9
25441,N=C1N=CN(C=O)C=N1,4.5437,74.1,-0.2604,-0.0744,0.1861,0.09143,25.652,-448.970413,-448.963322,-448.962377,-449.002668,9
25442,c1cn(ccc1=O)C=O,3.4112,77.28,-0.2408,-0.0676,0.1732,0.102872,26.688,-436.762391,-436.755294,-436.754349,-436.794182,9
25443,c1cn(cnc1=O)C=O,5.3589,71.71,-0.2553,-0.0778,0.1775,0.090809,25.835,-452.814323,-452.807248,-452.806303,-452.846345,9
25444,c1nc(=O)ncn1C=O,5.3599,66.48,-0.2708,-0.0889,0.1819,0.078801,24.887,-468.866057,-468.858992,-468.858048,-468.898921,9
25445,C#Cc1ccn(c1)C=O,1.6102,83.63,-0.2283,-0.0501,0.1783,0.10094500000000001,28.941,-399.575378,-399.567638,-399.566694,-399.607739,9
25446,c1cn(cc1C#N)C=O,2.7132,76.24,-0.2583,-0.0693,0.189,0.090836,26.659,-415.680565,-415.673226,-415.672281,-415.712747,9
25447,C#Cc1cn(cn1)C=O,2.8618,78.48,-0.2388,-0.0641,0.1747,0.089292,27.76,-415.628129,-415.620522,-415.619578,-415.660464,9
25448,c1c(ncn1C=O)C#N,4.5689,71.17,-0.274,-0.0835,0.1904,0.079073,25.562,-431.731324,-431.724103,-431.723158,-431.76348,9
25449,c1cn(cc1C=O)C=O,2.6554,76.24,-0.2532,-0.0683,0.185,0.101453,27.375,-436.754583,-436.746992,-436.746048,-436.787108,9
25450,c1c(ncn1C=O)C=O,4.8646,71.17,-0.2592,-0.0794,0.1798,0.089642,26.321,-452.804293,-452.796797,-452.795853,-452.836849,9
25451,C#Cc1cccn1C=O,2.0818,82.24,-0.2234,-0.052,0.1714,0.101109,28.779,-399.576436,-399.568752,-399.567808,-399.608706,9
25452,c1cc(n(c1)C=O)C#N,3.5412,75.59,-0.2546,-0.0727,0.182,0.090947,26.512,-415.67924,-415.671945,-415.671001,-415.711363,9
25453,C#Cc1nccn1C=O,0.9808,77.1,-0.2423,-0.0677,0.1747,0.08952,27.541,-415.628908,-415.6214,-415.620456,-415.661124,9
25454,c1cn(c(n1)C#N)C=O,3.0875,70.63,-0.2732,-0.09,0.1831,0.079145,25.466,-431.728596,-431.721436,-431.720492,-431.760667,9
25455,C#Cc1cncn1C=O,2.7178,76.46,-0.2409,-0.0663,0.1745,0.089608,27.575,-415.630374,-415.622818,-415.621874,-415.662659,9
25456,c1c(n(cn1)C=O)C#N,1.1883,70.0,-0.2747,-0.0873,0.1874,0.079331,25.4,-431.731366,-431.724175,-431.723231,-431.76352,9
25457,c1cc(n(c1)C=O)C=O,1.6186,76.01,-0.2501,-0.0776,0.1725,0.101497,27.338,-436.751331,-436.743721,-436.742777,-436.783874,9
25458,c1cn(c(n1)C=O)C=O,2.6615,71.29,-0.2678,-0.0938,0.174,0.089581,26.364,-452.799169,-452.791655,-452.790711,-452.831766,9
25459,c1c(n(cn1)C=O)C=O,1.604,69.97,-0.2696,-0.0904,0.1792,0.089792,26.271,-452.803717,-452.796185,-452.795241,-452.83633,9
25460,N=C1C=CC=CN1C=O,3.7188,79.1,-0.2155,-0.0686,0.1469,0.115082,27.651,-416.870102,-416.862815,-416.861871,-416.902216,9
25461,N=C1C=CN=CN1C=O,2.8629,73.34,-0.24,-0.0801,0.1598,0.10339,26.641,-432.922962,-432.915759,-432.914814,-432.95503,9
25462,N=C1C=NC=CN1C=O,1.5263,75.24,-0.2321,-0.0884,0.1437,0.103084,26.718,-432.912497,-432.905312,-432.904368,-432.944608,9
25463,N=C1N=CC=CN1C=O,5.4731,74.96,-0.2336,-0.0762,0.1573,0.102752,26.772,-432.909615,-432.902375,-432.901431,-432.94197,9
25464,N=C1N=CN=CN1C=O,0.9584,68.54,-0.2606,-0.0961,0.1645,0.091624,25.62,-448.97909,-448.971955,-448.971011,-449.011451,9
25465,c1ccn(c(=O)c1)C=O,3.5901,73.55,-0.2387,-0.0786,0.1601,0.102839,26.628,-436.774466,-436.767386,-436.766442,-436.806217,9
25466,c1cnc(=O)n(c1)C=O,6.858,69.7,-0.2606,-0.088,0.1727,0.09019,25.957,-452.810865,-452.803652,-452.802708,-452.843934,9
25467,c1cn(c(=O)cn1)C=O,1.5076,69.67,-0.2544,-0.0993,0.1551,0.090804,25.747,-452.813964,-452.806977,-452.806033,-452.845718,9
25468,c1cncn(c1=O)C=O,1.7181,67.98,-0.2666,-0.0906,0.1759,0.091083,25.663,-452.825829,-452.818813,-452.817869,-452.857616,9
25469,c1ncn(c(=O)n1)C=O,1.7807,63.17,-0.2863,-0.1074,0.1789,0.079193,24.705,-468.878296,-468.871339,-468.870395,-468.910279,9
25470,O=CC1CC2=CC=CN12,3.0027,77.05,-0.204,-0.038,0.166,0.125169,27.799,-400.752972,-400.745443,-400.744499,-400.786009,9
25471,O=CC1CC2=CN=CN12,4.823,72.46,-0.2236,-0.047,0.1766,0.114058,26.398,-416.808826,-416.801556,-416.800611,-416.841439,9
25472,O=CC1CC2=NC=CN12,3.8414,72.13,-0.2232,-0.0471,0.1762,0.113789,26.574,-416.810249,-416.802899,-416.801955,-416.843222,9
25473,O=CC1CN2C=CC=C12,1.9908,77.67,-0.2072,-0.0297,0.1775,0.12546,27.725,-400.754678,-400.747159,-400.746215,-400.787541,9
25474,O=CC1CN2C=CN=C12,2.8048,72.7,-0.2248,-0.0379,0.1869,0.114108,26.493,-416.811907,-416.80457,-416.803626,-416.844656,9
25475,O=CC1CN2C=NC=C12,3.0996,72.89,-0.2269,-0.039,0.1879,0.11433,26.337,-416.810541,-416.803268,-416.802324,-416.843127,9
25476,c1cnc(cn1)NC=N,1.1575,83.32,-0.2283,-0.0519,0.1764,0.116017,27.331,-413.045102,-413.037709,-413.036765,-413.077452,9
25477,c1c(cncn1)NC=N,4.6937,79.04,-0.2312,-0.035,0.1962,0.116336,27.291,-413.039335,-413.031999,-413.031055,-413.071627,9
25478,c1ccnc(c1)NC=N,2.3894,87.07,-0.2163,-0.027,0.1893,0.127973,28.292,-397.002025,-396.994526,-396.993582,-397.034388,9
25479,c1cnc(nc1)NC=N,2.9814,82.45,-0.2309,-0.0429,0.188,0.116489,27.089,-413.05879,-413.05149,-413.050546,-413.090983,9
25480,c1cnc(cn1)NC=N,1.1575,83.32,-0.2283,-0.0519,0.1764,0.116017,27.331,-413.045102,-413.037709,-413.036765,-413.077452,9
25481,c1cncnc1NC=N,1.0538,81.69,-0.2396,-0.0386,0.201,0.116521,27.131,-413.055289,-413.04795,-413.047006,-413.087539,9
25482,c1ncnc(n1)NC=N,0.9494,76.71,-0.2553,-0.0521,0.2032,0.105071,25.955,-429.114851,-429.107687,-429.106743,-429.146969,9
25483,N=COC1=CC=CC=C1,3.1294,82.68,-0.2394,-0.0128,0.2266,0.12636,28.261,-400.81179,-400.804304,-400.80336,-400.84437,9
25484,N=COC1=CC=NC=C1,2.1133,78.2,-0.2629,-0.0291,0.2337,0.114863,27.112,-416.859602,-416.852265,-416.851321,-416.892097,9
25485,N=COC1=CN=CC=C1,3.651,78.33,-0.2514,-0.0355,0.2159,0.114696,27.187,-416.856912,-416.849542,-416.848598,-416.889496,9
25486,N=COC1=CN=CC=N1,2.8961,75.72,-0.2561,-0.0603,0.1958,0.102909,26.238,-432.91215,-432.904806,-432.903862,-432.945093,9
25487,N=COC1=CN=CN=C1,2.1518,73.79,-0.2581,-0.0549,0.2032,0.10293,26.239,-432.905191,-432.897923,-432.896979,-432.937721,9
25488,N=COC1=NC=CC=C1,3.2005,79.52,-0.2435,-0.0349,0.2086,0.114909,27.161,-416.870515,-416.863081,-416.862137,-416.903401,9
25489,N=COC1=NC=CC=N1,4.5963,74.86,-0.2623,-0.0532,0.2091,0.103159,26.112,-432.921176,-432.913869,-432.912925,-432.95401,9
25490,N=COC1=NC=CN=C1,2.8961,75.72,-0.2561,-0.0603,0.1958,0.102908,26.238,-432.91215,-432.904806,-432.903862,-432.945095,9
25491,N=COC1=NC=NC=C1,0.7612,74.46,-0.2646,-0.0466,0.218,0.103337,26.092,-432.921936,-432.91465,-432.913706,-432.954575,9
25492,N=COC1=NC=NC=N1,2.7907,69.54,-0.2801,-0.0638,0.2163,0.091643,25.059,-448.975523,-448.968351,-448.967407,-449.008152,9
25493,c1ccc(cc1)CC=O,2.6404,83.42,-0.2415,-0.0297,0.2118,0.137151,29.123,-384.769254,-384.761309,-384.760365,-384.803747,9
25494,c1cnccc1CC=O,1.8816,78.75,-0.2567,-0.0448,0.2119,0.125596,28.016,-400.816315,-400.808514,-400.80757,-400.85053,9
25495,c1cc(cnc1)CC=O,1.0249,78.92,-0.2517,-0.0388,0.2129,0.125644,28.012,-400.816166,-400.80837,-400.807426,-400.850285,9
25496,c1cnc(cn1)CC=O,2.3812,75.63,-0.2493,-0.0607,0.1886,0.113635,27.183,-416.863073,-416.855449,-416.854505,-416.89655,9
25497,c1c(cncn1)CC=O,1.8805,74.22,-0.2592,-0.0543,0.2049,0.113791,27.127,-416.865308,-416.857576,-416.856632,-416.899528,9
25498,c1ccnc(c1)CC=O,3.4757,79.36,-0.2424,-0.0361,0.2063,0.125613,28.091,-400.819902,-400.812186,-400.811242,-400.853422,9
25499,c1cnc(nc1)CC=O,4.226,74.89,-0.2493,-0.0494,0.1999,0.113658,27.222,-416.870824,-416.863182,-416.862238,-416.904321,9
25500,c1cnc(cn1)CC=O,2.3811,75.63,-0.2493,-0.0607,0.1886,0.113635,27.183,-416.863073,-416.855449,-416.854505,-416.89655,9
25501,c1cncnc1CC=O,1.9488,74.61,-0.2529,-0.0528,0.2001,0.113888,27.114,-416.870078,-416.862455,-416.861511,-416.903556,9
25502,c1ncnc(n1)CC=O,2.0929,70.0,-0.2612,-0.0627,0.1985,0.102021,26.245,-432.923619,-432.916063,-432.915119,-432.957085,9
25503,c1ccc(cc1)NC=O,3.2721,82.74,-0.2244,-0.0153,0.2091,0.127374,28.149,-400.845051,-400.837687,-400.836743,-400.877342,9
25504,c1cnccc1NC=O,3.9982,77.67,-0.2513,-0.0349,0.2164,0.115896,26.971,-416.893816,-416.886609,-416.885665,-416.925981,9
25505,c1cc(cnc1)NC=O,1.7923,78.3,-0.2375,-0.0306,0.2069,0.115806,27.01,-416.892226,-416.88501,-416.884066,-416.924441,9
25506,c1cnc(cn1)NC=O,2.9587,75.37,-0.2449,-0.0536,0.1914,0.103271,26.322,-432.933909,-432.926595,-432.925651,-432.967016,9
25507,c1c(cncn1)NC=O,4.0452,73.63,-0.2527,-0.0456,0.2071,0.103947,26.122,-432.940199,-432.933052,-432.932108,-432.972457,9
25508,c1ccnc(c1)NC=O,4.864,79.23,-0.2354,-0.0283,0.2071,0.115172,27.3,-416.890363,-416.882931,-416.881986,-416.923614,9
25509,c1cnc(nc1)NC=O,3.6015,74.5,-0.2487,-0.0445,0.2042,0.103803,26.037,-432.94809,-432.940896,-432.939952,-432.980613,9
25510,c1cnc(cn1)NC=O,2.9587,75.37,-0.2449,-0.0536,0.1914,0.103271,26.322,-432.933909,-432.926595,-432.925651,-432.967016,9
25511,c1cncnc1NC=O,4.9998,73.98,-0.247,-0.0447,0.2023,0.103674,26.191,-432.942331,-432.935052,-432.934108,-432.975112,9
25512,c1ncnc(n1)NC=O,3.0314,68.96,-0.2623,-0.0548,0.2075,0.092278,24.983,-449.002805,-448.995721,-448.994777,-449.035209,9
25513,c1ccc(cc1)OC=O,3.874,76.73,-0.2553,-0.0215,0.2338,0.114007,27.304,-420.714322,-420.706981,-420.706037,-420.74678,9
25514,c1cnccc1OC=O,1.4797,72.38,-0.2702,-0.0398,0.2304,0.10246,26.187,-436.760947,-436.753758,-436.752814,-436.793289,9
25515,c1cc(cnc1)OC=O,3.3481,72.46,-0.267,-0.0433,0.2237,0.102346,26.235,-436.758939,-436.751711,-436.750767,-436.791406,9
25516,c1cnc(cn1)OC=O,3.2807,69.53,-0.2676,-0.0683,0.1993,0.090493,25.324,-452.811916,-452.804775,-452.803831,-452.844391,9
25517,c1c(cncn1)OC=O,1.3441,68.04,-0.2679,-0.0632,0.2047,0.090563,25.297,-452.806583,-452.799462,-452.798518,-452.838965,9
25518,c1ccnc(c1)OC=O,4.7478,73.31,-0.2607,-0.0421,0.2185,0.10249,26.242,-436.770857,-436.763615,-436.762671,-436.80336,9
25519,c1cnc(nc1)OC=O,5.4829,68.71,-0.2724,-0.0609,0.2115,0.090726,25.21,-452.821148,-452.814015,-452.813071,-452.853668,9
25520,c1cnc(cn1)OC=O,3.2807,69.53,-0.2676,-0.0683,0.1993,0.090493,25.324,-452.811916,-452.804775,-452.803831,-452.844391,9
25521,c1cncnc1OC=O,2.2749,68.53,-0.2708,-0.0565,0.2143,0.090752,25.257,-452.821257,-452.814043,-452.813099,-452.854156,9
25522,c1ncnc(n1)OC=O,2.9532,63.64,-0.2885,-0.0725,0.216,0.079022,24.248,-468.874415,-468.867289,-468.866345,-468.907433,9
25523,N=C1NC(CC=O)=CO1,3.5024,70.37,-0.2018,-0.0434,0.1584,0.111763,30.133,-453.974181,-453.965656,-453.964712,-454.008853,9
25524,N=C1NC(NC=O)=CO1,5.8363,69.89,-0.1905,-0.0199,0.1705,0.101882,29.044,-470.046504,-470.038638,-470.037694,-470.079489,9
25525,N=C1NC=C(CC=O)O1,2.3948,71.62,-0.1998,-0.0327,0.167,0.111593,30.232,-453.976061,-453.967468,-453.966524,-454.010781,9
25526,N=C1NC=C(NC=O)O1,2.1976,69.92,-0.1883,-0.0106,0.1777,0.101261,29.584,-470.048337,-470.040059,-470.039115,-470.081978,9
25527,N=C1OC=C(CC=O)O1,2.738,66.59,-0.2281,-0.0415,0.1866,0.099509,28.371,-473.845431,-473.837372,-473.836428,-473.879556,9
25528,N=C1OC=C(NC=O)O1,2.3901,64.3,-0.2164,-0.023,0.1933,0.089391,27.56,-489.917956,-489.910366,-489.909422,-489.950591,9
25529,N=C1OC=C(OC=O)O1,3.6369,59.9,-0.24,-0.0321,0.2079,0.076182,26.484,-509.780821,-509.773255,-509.772311,-509.814379,9
25530,[NH2+]=CNC1=COC(=O)[N-]1,13.7969,86.09,-0.1544,-0.056,0.0984,0.100762,30.563,-470.015496,-470.006928,-470.005984,-470.049696,9
25531,c1c(oc(=O)o1)NC=N,5.7625,63.54,-0.2195,-0.0111,0.2084,0.08986,27.574,-489.927359,-489.919757,-489.918813,-489.959903,9
25532,N=COC1=CNC(=N)O1,2.5257,68.83,-0.1999,-0.0012,0.1987,0.10042,29.492,-470.011528,-470.003074,-470.002129,-470.046186,9
25533,N=COC1=CNC(=O)N1,3.8494,67.87,-0.2018,-0.0029,0.1989,0.101399,29.519,-470.04774,-470.039484,-470.03854,-470.081392,9
25534,N=COC1=CNC(=O)O1,3.0353,64.3,-0.2191,-0.0052,0.2139,0.08899,28.023,-489.92065,-489.912678,-489.911734,-489.954375,9
25535,N=COC1=COC(=N)O1,1.9584,65.18,-0.2258,-0.0119,0.2139,0.088569,27.554,-489.880469,-489.872695,-489.871751,-489.914064,9
25536,N=COC1=COC(=O)N1,3.8206,63.64,-0.2253,-0.0153,0.21,0.089088,27.889,-489.91746,-489.909616,-489.908672,-489.950762,9
25537,N=COC1=COC(=O)O1,2.6442,59.99,-0.2471,-0.018,0.2291,0.076671,26.316,-509.788645,-509.78108,-509.780135,-509.822163,9
25538,c1c([nH]c(=O)[nH]1)CC=O,4.5742,69.63,-0.2024,-0.0379,0.1646,0.112691,30.054,-454.012463,-454.004014,-454.00307,-454.046971,9
25539,c1c(oc(=O)[nH]1)CC=O,3.8239,65.88,-0.2228,-0.0361,0.1868,0.100032,28.715,-473.884853,-473.876653,-473.875708,-473.919144,9
25540,c1c([nH]c(=O)o1)CC=O,4.3415,65.08,-0.2267,-0.0492,0.1775,0.100231,28.561,-473.882725,-473.874573,-473.873629,-473.917287,9
25541,c1c(oc(=O)o1)CC=O,3.0418,61.43,-0.2493,-0.0471,0.2023,0.08767,27.115,-493.753713,-493.745872,-493.744928,-493.787716,9
25542,c1c([nH]c(=O)[nH]1)NC=O,6.6434,69.2,-0.1888,-0.0122,0.1766,0.10257,29.178,-470.085025,-470.077069,-470.076124,-470.117941,9
25543,c1c(oc(=O)[nH]1)NC=O,2.0815,63.87,-0.2086,-0.016,0.1926,0.089905,27.947,-489.957878,-489.950134,-489.949189,-489.990639,9
25544,c1c([nH]c(=O)o1)NC=O,6.7224,64.32,-0.2122,-0.0259,0.1864,0.090287,27.499,-489.955545,-489.948025,-489.94708,-489.988137,9
25545,c1c(oc(=O)o1)NC=O,4.1935,58.98,-0.2348,-0.0293,0.2055,0.077534,26.321,-509.826193,-509.818824,-509.81788,-509.858685,9
25546,c1c([nH]c(=O)[nH]1)OC=O,2.5345,62.78,-0.2118,-0.0215,0.1903,0.089103,28.497,-489.949725,-489.941679,-489.940734,-489.983108,9
25547,c1c(oc(=O)[nH]1)OC=O,4.6128,58.58,-0.2326,-0.0258,0.2068,0.076578,26.972,-509.821448,-509.813623,-509.812679,-509.85582,9
25548,c1c([nH]c(=O)o1)OC=O,1.7416,58.71,-0.2366,-0.0333,0.2033,0.07673,26.913,-509.818605,-509.810938,-509.809993,-509.851705,9
25549,c1c(oc(=O)o1)OC=O,3.1581,54.84,-0.2643,-0.0383,0.226,0.064332,25.246,-529.688787,-529.681442,-529.680498,-529.722157,9
25550,N=C1OC=CN1CC=O,3.1077,68.97,-0.2033,-0.0369,0.1664,0.111796,29.346,-453.965725,-453.957452,-453.956508,-454.000247,9
25551,c1cn(c(=O)[nH]1)CC=O,4.1514,67.9,-0.2051,-0.0356,0.1696,0.112501,29.501,-454.004607,-453.996323,-453.995378,-454.038663,9
25552,c1coc(=O)n1CC=O,3.5033,63.84,-0.2285,-0.0467,0.1818,0.100097,27.944,-473.874065,-473.866093,-473.865149,-473.90802,9
25553,c1coc(=NCC=O)[nH]1,6.2251,70.84,-0.2026,-0.01,0.1926,0.110957,29.973,-453.963601,-453.954832,-453.953887,-453.999757,9
25554,c1coc(=NCC=O)o1,5.4799,66.42,-0.2303,-0.0186,0.2116,0.09897,28.123,-473.832417,-473.824194,-473.82325,-473.867833,9
25555,N=COCC1=CC=CN1,1.9389,77.5,-0.2131,0.019,0.2321,0.137519,30.335,-418.03745,-418.029019,-418.028075,-418.072116,9
25556,N=COCC1=CC=CO1,3.6165,74.17,-0.2337,-0.0041,0.2296,0.12485,29.028,-437.903789,-437.895592,-437.894647,-437.938324,9
25557,N=COCC1=CN=CN1,5.7162,72.93,-0.2299,0.0107,0.2407,0.125989,29.082,-434.090763,-434.082492,-434.081547,-434.125484,9
25558,N=COCC1=CN=CO1,3.336,69.75,-0.2562,-0.0186,0.2376,0.113564,27.713,-453.962806,-453.954797,-453.953853,-453.997191,9
25559,N=COCC1=NC=CN1,1.2862,73.76,-0.2224,0.0056,0.2279,0.125749,29.161,-434.097532,-434.089011,-434.088067,-434.133991,9
25560,N=COCC1=NC=CO1,3.1791,69.34,-0.2562,-0.019,0.2372,0.113482,27.818,-453.96376,-453.955714,-453.954769,-453.998384,9
25561,c1cc([nH]c1)CCC=O,1.4797,80.78,-0.2041,-0.0247,0.1794,0.147943,31.555,-401.996089,-401.987255,-401.986311,-402.031437,9
25562,c1cc(oc1)CCC=O,2.6397,76.91,-0.222,-0.0246,0.1974,0.135382,30.133,-421.866251,-421.857708,-421.856764,-421.901259,9
25563,c1c([nH]cn1)CCC=O,1.2253,76.16,-0.2248,-0.0308,0.194,0.13678,30.083,-418.054833,-418.046255,-418.045311,-418.089869,9
25564,c1c(ocn1)CCC=O,1.8424,72.4,-0.2439,-0.0317,0.2122,0.124132,28.815,-437.926093,-437.917732,-437.916788,-437.961004,9
25565,c1cnc([nH]1)CCC=O,4.3753,76.34,-0.2242,-0.0205,0.2036,0.136582,30.173,-418.058187,-418.049596,-418.048652,-418.093444,9
25566,c1coc(n1)CCC=O,3.3482,71.85,-0.2461,-0.0254,0.2207,0.123885,28.937,-437.928267,-437.919857,-437.918913,-437.96343,9
25567,c1cc([nH]c1)NCC=O,2.2074,76.63,-0.2017,-0.0295,0.1721,0.13636,31.118,-418.033926,-418.025183,-418.024238,-418.069384,9
25568,c1cc(oc1)NCC=O,3.1583,72.73,-0.192,-0.0235,0.1685,0.123837,30.109,-437.906483,-437.898122,-437.897178,-437.940915,9
25569,c1c([nH]cn1)NCC=O,2.4095,72.27,-0.2181,-0.0365,0.1817,0.125143,29.714,-434.091851,-434.083344,-434.082399,-434.126983,9
25570,c1c(ocn1)NCC=O,0.4124,69.74,-0.2132,-0.0388,0.1745,0.112506,28.724,-453.965247,-453.956946,-453.956002,-454.0001,9
25571,c1cnc([nH]1)NCC=O,2.8289,72.95,-0.2043,-0.0372,0.1672,0.125019,30.016,-434.098744,-434.090191,-434.089246,-434.133942,9
25572,c1coc(n1)NCC=O,3.8843,68.29,-0.2142,-0.0231,0.1911,0.112647,28.899,-453.97519,-453.96702,-453.966076,-454.009227,9
25573,c1cc([nH]c1)OCC=O,2.9778,72.71,-0.1932,-0.0335,0.1597,0.123889,30.282,-437.910798,-437.902464,-437.901519,-437.944891,9
25574,c1cc(oc1)OCC=O,2.1436,69.29,-0.2104,-0.0381,0.1723,0.110738,28.989,-457.779921,-457.77144,-457.770495,-457.816086,9
25575,c1c([nH]cn1)OCC=O,4.3428,68.27,-0.213,-0.0404,0.1726,0.112646,28.785,-453.967846,-453.959744,-453.9588,-454.001911,9
25576,c1c(ocn1)OCC=O,0.5883,64.96,-0.2368,-0.0451,0.1917,0.099543,27.59,-473.837884,-473.82966,-473.828716,-473.873132,9
25577,c1cnc([nH]1)OCC=O,4.0156,68.47,-0.2134,-0.0349,0.1785,0.11222,29.053,-453.978597,-453.970184,-453.96924,-454.013651,9
25578,c1coc(n1)OCC=O,2.5438,64.51,-0.235,-0.0415,0.1935,0.099931,27.505,-473.847642,-473.839562,-473.838617,-473.882211,9
25579,c1cc([nH]c1)CNC=O,2.8003,75.9,-0.1998,0.0146,0.2144,0.1386,30.136,-418.074074,-418.065969,-418.065025,-418.107221,9
25580,c1cc(oc1)CNC=O,3.3046,72.89,-0.2277,0.0056,0.2333,0.125438,29.145,-437.93724,-437.929019,-437.928075,-437.972215,9
25581,c1c([nH]cn1)CNC=O,4.0028,71.27,-0.2208,0.0066,0.2273,0.127376,28.707,-434.133285,-434.125397,-434.124453,-434.16629,9
25582,c1c(ocn1)CNC=O,3.6488,68.37,-0.2497,-0.0095,0.2402,0.114139,27.861,-453.996637,-453.988593,-453.987649,-454.031514,9
25583,c1cnc([nH]1)CNC=O,2.2328,71.23,-0.2181,0.0078,0.2259,0.1273,28.791,-434.135971,-434.128098,-434.127153,-434.168939,9
25584,c1coc(n1)CNC=O,4.0034,68.47,-0.2527,-0.0099,0.2429,0.113779,28.013,-454.000365,-453.992268,-453.991324,-454.035212,9
25585,c1cc([nH]c1)COC=O,3.1351,73.08,-0.2185,0.0043,0.2228,0.125216,29.397,-437.940387,-437.932094,-437.93115,-437.975161,9
25586,c1cc(oc1)COC=O,4.3639,69.79,-0.2385,-0.0106,0.2279,0.112641,28.004,-457.807411,-457.799422,-457.798478,-457.841697,9
25587,c1c([nH]cn1)COC=O,6.207,68.4,-0.2351,-0.004,0.2311,0.11373,28.087,-453.993736,-453.98564,-453.984696,-454.028376,9
25588,c1c(ocn1)COC=O,3.429,65.38,-0.2624,-0.0247,0.2377,0.101313,26.708,-473.866113,-473.858292,-473.857348,-473.900388,9
25589,c1cnc([nH]1)COC=O,2.0844,68.35,-0.2336,-0.0055,0.2281,0.113832,28.033,-454.000419,-453.992375,-453.991431,-454.0351,9
25590,c1coc(n1)COC=O,4.0826,65.04,-0.2607,-0.0244,0.2364,0.101167,26.836,-473.866583,-473.858691,-473.857747,-473.901303,9
25591,N=COCC1=CNC=C1,3.7372,76.53,-0.2125,0.0279,0.2404,0.13751,30.444,-418.034717,-418.026283,-418.025339,-418.069436,9
25592,N=COCC1=CNC=N1,2.0767,73.61,-0.2264,0.0208,0.2472,0.12571,29.286,-434.095943,-434.087435,-434.086491,-434.131916,9
25593,N=COCC1=COC=C1,3.5683,72.27,-0.2316,0.0113,0.243,0.124947,29.016,-437.900713,-437.892558,-437.891614,-437.935057,9
25594,N=COCC1=COC=N1,1.8061,69.27,-0.2496,-0.0016,0.2479,0.113196,27.955,-453.963252,-453.955015,-453.954071,-453.998433,9
25595,c1c[nH]cc1CCC=O,4.1107,80.12,-0.2091,-0.0154,0.1937,0.147923,31.637,-401.994952,-401.986123,-401.985179,-402.030194,9
25596,c1c(nc[nH]1)CCC=O,5.4032,76.21,-0.2257,-0.0133,0.2124,0.136684,30.193,-418.057819,-418.04927,-418.048326,-418.092723,9
25597,c1cocc1CCC=O,2.0411,75.39,-0.2286,-0.0239,0.2047,0.135524,30.123,-421.861866,-421.853327,-421.852382,-421.896863,9
25598,c1c(nco1)CCC=O,2.8839,71.71,-0.2449,-0.0224,0.2224,0.124184,28.845,-437.925862,-437.917543,-437.916599,-437.960613,9
25599,c1c[nH]cc1NCC=O,2.4646,76.12,-0.1854,-0.0215,0.1639,0.136579,31.446,-418.034216,-418.025692,-418.024747,-418.068252,9
25600,c1c(nc[nH]1)NCC=O,1.9815,71.79,-0.1934,-0.0265,0.167,0.125278,30.034,-434.100055,-434.09174,-434.090796,-434.134097,9
25601,c1cocc1NCC=O,3.5055,71.67,-0.2043,-0.0297,0.1745,0.124162,29.885,-437.901607,-437.893385,-437.892441,-437.935527,9
25602,c1c(nco1)NCC=O,1.865,67.43,-0.213,-0.0352,0.1778,0.112736,28.692,-453.968233,-453.960128,-453.959183,-454.002286,9
25603,c1c[nH]cc1OCC=O,3.8828,72.88,-0.2023,-0.0287,0.1735,0.123503,30.504,-437.908628,-437.900064,-437.89912,-437.943057,9
25604,c1c(nc[nH]1)OCC=O,5.4658,68.78,-0.2087,-0.0248,0.184,0.112186,29.02,-453.974722,-453.966307,-453.965363,-454.009832,9
25605,c1cocc1OCC=O,1.862,68.42,-0.2222,-0.0372,0.1851,0.111181,28.845,-457.775294,-457.767081,-457.766136,-457.809511,9
25606,c1c(nco1)OCC=O,2.702,64.5,-0.2302,-0.0353,0.1949,0.099668,27.642,-473.840965,-473.832768,-473.831823,-473.876058,9
25607,c1c[nH]cc1CNC=O,3.0658,75.09,-0.2052,0.0309,0.2361,0.138185,30.576,-418.067318,-418.058933,-418.057989,-418.101626,9
25608,c1c(nc[nH]1)CNC=O,6.0516,72.48,-0.234,0.0174,0.2514,0.126759,29.113,-434.130485,-434.122257,-434.121313,-434.165695,9
25609,c1cocc1CNC=O,3.8102,70.58,-0.224,0.0118,0.2358,0.125586,29.204,-437.933327,-437.925174,-437.92423,-437.967535,9
25610,c1c(nco1)CNC=O,3.125,67.82,-0.2512,-0.0089,0.2423,0.11427,27.809,-453.997514,-453.989531,-453.988587,-454.032297,9
25611,c1c[nH]cc1COC=O,4.2912,71.95,-0.2175,0.0109,0.2284,0.125265,29.45,-437.938411,-437.930157,-437.929212,-437.973024,9
25612,c1c(nc[nH]1)COC=O,4.1367,67.82,-0.2356,0.0069,0.2426,0.113846,28.087,-453.999801,-453.991754,-453.99081,-454.034378,9
25613,c1cocc1COC=O,4.0744,67.82,-0.2367,0.0021,0.2388,0.11262,28.05,-457.804053,-457.79602,-457.795076,-457.838675,9
25614,c1c(nco1)COC=O,2.7046,63.74,-0.2585,-0.0097,0.2488,0.101243,26.791,-473.866499,-473.858678,-473.857733,-473.900823,9
25615,c1ccn(c1)CCC=O,1.5459,80.05,-0.21,-0.0345,0.1755,0.14783,31.016,-401.98739,-401.978687,-401.977743,-402.022624,9
25616,c1cn(cn1)CCC=O,1.659,75.25,-0.2302,-0.0415,0.1887,0.136624,29.623,-418.046312,-418.037797,-418.036853,-418.081508,9
25617,CC#Cc1c(cc[nH]1)C,1.5925,95.77,-0.1866,0.0125,0.1991,0.147334,33.925,-364.843175,-364.833528,-364.832584,-364.87957,9
25618,CC#Cc1c(cco1)C,0.8807,91.8,-0.2003,-0.0065,0.1938,0.134769,32.474,-384.710185,-384.700846,-384.699901,-384.747066,9
25619,CC#Cc1c(nc[nH]1)C,3.4066,90.8,-0.201,0.002,0.203,0.136046,32.541,-380.904542,-380.895168,-380.894224,-380.94063,9
25620,CC#Cc1c(nco1)C,2.1321,87.0,-0.216,-0.0185,0.1974,0.123507,31.18,-400.773089,-400.763993,-400.763049,-400.809348,9
25621,CC#Cc1c(cc[nH]1)N,1.4949,93.03,-0.1693,0.0183,0.1876,0.13669,33.769,-380.888936,-380.879592,-380.878648,-380.924045,9
25622,CC#Cc1c(cco1)N,1.8068,89.22,-0.1824,0.0003,0.1826,0.124233,32.167,-400.756504,-400.747513,-400.746568,-400.791655,9
25623,CC#Cc1c(nc[nH]1)N,2.7718,88.41,-0.1773,0.0089,0.1862,0.125478,32.326,-396.954085,-396.945027,-396.944082,-396.989221,9
25624,CC#Cc1c(nco1)N,2.0231,84.76,-0.1914,-0.0111,0.1803,0.112929,30.936,-416.822759,-416.813964,-416.81302,-416.857973,9
25625,CC#Cc1c(cc[nH]1)O,2.6075,88.56,-0.1812,0.0116,0.1928,0.124213,32.608,-400.767113,-400.758032,-400.757088,-400.802236,9
25626,CC#Cc1c(nc[nH]1)O,2.5828,84.13,-0.1893,0.0041,0.1934,0.113215,30.96,-416.832391,-416.823661,-416.822716,-416.867334,9
25627,CC#Cc1c(nco1)O,0.4295,80.68,-0.204,-0.018,0.186,0.100578,29.602,-436.699239,-436.690747,-436.689803,-436.734165,9
25628,CC#Cc1cc[nH]c1C,2.0732,93.5,-0.188,0.0263,0.2144,0.147399,33.913,-364.843212,-364.833622,-364.832678,-364.879257,9
25629,CC#Cc1c([nH]cn1)C,3.6752,89.16,-0.1988,0.0165,0.2154,0.136072,32.5,-380.901387,-380.892078,-380.891134,-380.937037,9
25630,CC#Cc1ccoc1C,0.6949,88.75,-0.204,0.0053,0.2093,0.13479,32.536,-384.712148,-384.702812,-384.701868,-384.748691,9
25631,CC#Cc1c(ocn1)C,2.0326,84.55,-0.216,-0.0061,0.21,0.12348,31.213,-400.772048,-400.762974,-400.76203,-400.807627,9
25632,CC#Cc1cc[nH]c1N,2.1102,89.97,-0.1751,0.0339,0.209,0.13672,33.596,-380.889202,-380.879851,-380.878907,-380.924613,9
25633,CC#Cc1c([nH]cn1)N,3.8441,85.9,-0.1861,0.0251,0.2112,0.125332,32.181,-396.946818,-396.937737,-396.936793,-396.982009,9
25634,CC#Cc1ccoc1N,1.5442,85.78,-0.1802,0.0229,0.2031,0.124088,32.377,-400.760463,-400.7514,-400.750456,-400.795725,9
25635,CC#Cc1c(ocn1)N,3.0441,81.93,-0.1928,0.0112,0.2041,0.112644,31.094,-416.819505,-416.810659,-416.809715,-416.85441,9
25636,CC#Cc1cc[nH]c1O,1.0244,85.44,-0.1795,0.0362,0.2157,0.124221,32.625,-400.768745,-400.759683,-400.758739,-400.803796,9
25637,CC#Cc1c([nH]cn1)O,2.8483,81.47,-0.1917,0.0267,0.2183,0.112843,31.173,-416.825279,-416.816484,-416.81554,-416.860128,9
25638,CC#Cc1cc(c[nH]1)C,1.5892,97.73,-0.1876,0.0106,0.1982,0.147336,33.948,-364.842396,-364.83276,-364.831816,-364.878707,9
25639,CC#Cc1cc(co1)C,0.7426,93.68,-0.2018,-0.0084,0.1934,0.134793,32.49,-384.709357,-384.700026,-384.699082,-384.746126,9
25640,CC#Cc1cc(c[nH]1)N,1.6931,94.44,-0.1727,0.0119,0.1846,0.136379,33.978,-380.88587,-380.876361,-380.875417,-380.921989,9
25641,CC#Cc1cc(co1)N,1.5277,90.33,-0.1885,-0.0067,0.1817,0.12395,32.386,-400.753085,-400.743964,-400.743019,-400.788812,9
25642,CC#Cc1cc(c[nH]1)O,1.6304,89.55,-0.1817,0.0068,0.1885,0.123871,32.945,-400.763669,-400.754419,-400.753474,-400.799259,9
25643,CC#Cc1[nH]cc(n1)C,3.2971,92.76,-0.2028,-0.0035,0.1993,0.135819,32.649,-380.902158,-380.892784,-380.89184,-380.938317,9
25644,CC#Cc1nc(co1)C,1.0647,88.56,-0.2205,-0.0244,0.1961,0.123286,31.305,-400.770108,-400.761017,-400.760072,-400.805818,9
25645,CC#Cc1[nH]cc(n1)N,2.9464,90.06,-0.1812,-0.0022,0.179,0.125127,32.489,-396.949788,-396.940661,-396.939717,-396.985316,9
25646,CC#Cc1nc(co1)N,1.1845,85.74,-0.198,-0.0229,0.1751,0.112529,31.15,-416.817531,-416.808651,-416.807707,-416.853665,9
25647,CC#Cc1[nH]cc(n1)O,3.07,85.24,-0.1934,-0.0089,0.1844,0.112925,31.127,-416.830733,-416.821984,-416.821039,-416.865962,9
25648,CC#Cc1nc(co1)O,1.7087,81.17,-0.2118,-0.0309,0.1809,0.100241,29.797,-436.696793,-436.688252,-436.687308,-436.73273,9
25649,CC#Cc1ccn(c1)C,2.2719,95.37,-0.1918,0.0235,0.2153,0.147381,33.36,-364.832433,-364.822856,-364.821911,-364.869164,9
25650,CC#Cc1cn(cn1)C,3.7685,90.86,-0.2026,0.0126,0.2152,0.136068,31.997,-380.89095,-380.881603,-380.880659,-380.927249,9
25651,CC#Cc1ccc([nH]1)C,1.8551,98.55,-0.1836,0.0107,0.1943,0.147336,33.834,-364.844812,-364.835187,-364.834242,-364.881488,9
25652,CC#Cc1ccc(o1)C,0.1097,94.65,-0.1969,-0.0075,0.1894,0.134681,32.461,-384.713828,-384.70452,-384.703575,-384.750044,9
25653,CC#Cc1ccc([nH]1)N,1.9906,95.21,-0.171,0.0168,0.1877,0.136483,33.643,-380.889421,-380.879976,-380.879031,-380.925496,9
25654,CC#Cc1ccc(o1)N,1.5693,92.43,-0.1757,0.0041,0.1798,0.12385,32.388,-400.761146,-400.752024,-400.751079,-400.796798,9
25655,CC#Cc1ccc([nH]1)O,1.0843,89.94,-0.1746,0.0172,0.1918,0.123896,32.793,-400.768046,-400.758826,-400.757881,-400.804339,9
25656,CC#Cc1cnc([nH]1)C,3.5533,92.99,-0.2002,0.0004,0.2007,0.135977,32.534,-380.905984,-380.896563,-380.895619,-380.942202,9
25657,CC#Cc1cnc(o1)C,1.9584,89.16,-0.2149,-0.019,0.1959,0.12335,31.231,-400.776172,-400.767024,-400.76608,-400.812406,9
25658,CC#Cc1cnc(o1)N,2.0034,86.33,-0.1947,-0.0055,0.1892,0.112827,31.012,-416.828238,-416.819437,-416.818492,-416.863598,9
25659,CC#Cc1cnc([nH]1)O,2.2054,84.16,-0.1936,0.0056,0.1992,0.113117,30.98,-416.836303,-416.827536,-416.826592,-416.872134,9
25660,CC#Cc1cnc(o1)O,0.9467,80.76,-0.2089,-0.0132,0.1958,0.100685,29.42,-436.704855,-436.696421,-436.695476,-436.740009,9
25661,CC#Cc1[nH]c(cn1)C,3.7791,93.47,-0.201,-0.0034,0.1976,0.136023,32.449,-380.901791,-380.892453,-380.891509,-380.937872,9
25662,CC#Cc1ncc(o1)C,1.8341,89.49,-0.2172,-0.0235,0.1937,0.123337,31.181,-400.77187,-400.762772,-400.761828,-400.808538,9
25663,CC#Cc1[nH]c(cn1)N,3.6765,90.21,-0.1879,0.0018,0.1897,0.125129,32.237,-396.945667,-396.936501,-396.935557,-396.981277,9
25664,CC#Cc1ncc(o1)N,2.74,87.64,-0.1931,-0.0138,0.1794,0.112377,31.155,-416.818044,-416.809109,-416.808165,-416.853902,9
25665,CC#Cc1[nH]c(cn1)O,2.7902,85.18,-0.1919,0.0011,0.193,0.11255,31.366,-416.823217,-416.814295,-416.813351,-416.858511,9
25666,CC#Cc1cccn1C,1.9983,95.46,-0.1883,0.009,0.1973,0.147458,33.204,-364.834708,-364.825157,-364.824213,-364.871378,9
25667,CC#Cc1cncn1C,4.0836,89.78,-0.205,-0.002,0.203,0.136295,31.834,-380.894145,-380.884808,-380.883864,-380.930788,9
25668,CC#Cc1nccn1C,3.845,90.57,-0.2059,-0.0046,0.2014,0.136158,31.867,-380.892088,-380.882808,-380.881864,-380.928085,9
25669,CC#Cc1ccccc1,0.4491,98.07,-0.2197,-0.021,0.1986,0.137408,30.455,-347.607913,-347.599533,-347.598589,-347.642667,9
25670,CC#Cc1ccncc1,3.1108,92.88,-0.2432,-0.0426,0.2006,0.125867,29.304,-363.655094,-363.646862,-363.645918,-363.689847,9
25671,CC#Cc1cccnc1,2.4918,93.53,-0.2314,-0.0348,0.1966,0.125831,29.353,-363.655166,-363.646921,-363.645977,-363.69,9
25672,CC#Cc1cnccn1,1.2769,90.16,-0.2424,-0.0556,0.1869,0.113751,28.433,-379.697816,-379.689683,-379.688738,-379.732704,9
25673,CC#Cc1cncnc1,3.1681,88.57,-0.2448,-0.0464,0.1983,0.114077,28.415,-379.705165,-379.69701,-379.696066,-379.73996,9
25674,CC#Cc1ccccn1,1.7817,93.92,-0.2309,-0.0349,0.1961,0.125695,29.368,-363.653584,-363.645363,-363.644419,-363.688133,9
25675,CC#Cc1ncccn1,0.7566,89.27,-0.2455,-0.0453,0.2003,0.113784,28.431,-379.701939,-379.693811,-379.692867,-379.736652,9
25676,CC#Cc1cnccn1,1.2751,90.15,-0.2425,-0.0556,0.1869,0.113758,28.432,-379.697823,-379.689697,-379.688753,-379.732489,9
25677,CC#Cc1ccncn1,3.2001,88.45,-0.2522,-0.0558,0.1964,0.113999,28.342,-379.704049,-379.695905,-379.69496,-379.739487,9
25678,CC#Cc1ncncn1,2.0424,83.61,-0.2667,-0.0677,0.1991,0.102195,27.411,-395.755357,-395.747311,-395.746367,-395.790261,9
25679,CC#CC1=CNC(=N)O1,3.5847,87.02,-0.189,-0.0114,0.1776,0.112105,31.221,-416.814081,-416.805186,-416.804242,-416.849548,9
25680,CC#Cc1c[nH]c(=O)[nH]1,4.0192,83.85,-0.1905,-0.0046,0.1859,0.112957,31.265,-416.851875,-416.842981,-416.842037,-416.888111,9
25681,CC#Cc1c[nH]c(=O)o1,4.9334,80.51,-0.2085,-0.0177,0.1908,0.100442,29.76,-436.722323,-436.713773,-436.712829,-436.75747,9
25682,CC#CC1=COC(=N)N1,4.0173,84.16,-0.1919,-0.014,0.1779,0.111906,31.433,-416.81275,-416.803723,-416.802779,-416.849189,9
25683,CC#CC1=COC(=N)O1,4.3175,80.6,-0.2154,-0.026,0.1894,0.099811,29.503,-436.682372,-436.673919,-436.672975,-436.717509,9
25684,CC#Cc1coc(=O)[nH]1,5.5204,78.29,-0.2128,-0.0198,0.193,0.100409,29.847,-436.72172,-436.713114,-436.71217,-436.757834,9
25685,CC#Cc1coc(=O)o1,5.5062,74.94,-0.2332,-0.0332,0.2,0.088003,28.227,-456.591228,-456.583005,-456.582061,-456.626243,9
25686,CC#Cc1cc([nH]c1)C,2.1717,95.15,-0.1887,0.0257,0.2145,0.147323,33.971,-364.842325,-364.832683,-364.831739,-364.8788,9
25687,CC#Cc1c[nH]c(n1)C,3.3667,90.57,-0.199,0.0164,0.2154,0.135786,32.705,-380.902893,-380.893468,-380.892523,-380.939394,9
25688,CC#Cc1cc([nH]c1)N,1.882,90.82,-0.1825,0.0276,0.2101,0.136435,33.683,-380.886775,-380.877256,-380.876312,-380.923537,9
25689,CC#Cc1c[nH]c(n1)N,3.2172,86.72,-0.1879,0.0188,0.2067,0.125175,32.425,-396.951781,-396.942657,-396.941712,-396.987369,9
25690,CC#Cc1cc([nH]c1)O,1.2474,86.0,-0.1816,0.0256,0.2073,0.123807,33.02,-400.765196,-400.75593,-400.754986,-400.80086,9
25691,CC#Cc1c[nH]c(n1)O,2.0343,81.71,-0.1951,0.0143,0.2094,0.112926,31.181,-416.833199,-416.824426,-416.823482,-416.868508,9
25692,CC#Cc1cc(oc1)C,0.597,90.12,-0.2057,0.0041,0.2098,0.134761,32.572,-384.711404,-384.702052,-384.701107,-384.748004,9
25693,CC#Cc1coc(n1)C,1.0299,85.61,-0.2175,-0.0064,0.211,0.123234,31.396,-400.773276,-400.764107,-400.763163,-400.809411,9
25694,CC#Cc1cc(oc1)N,1.5478,86.41,-0.1859,0.0101,0.196,0.12381,32.569,-400.757628,-400.748415,-400.747471,-400.793721,9
25695,CC#Cc1coc(n1)N,1.4677,81.84,-0.2016,0.0011,0.2027,0.112692,31.177,-416.824541,-416.815716,-416.814772,-416.85989,9
25696,CC#Cc1c[nH]cc1C,1.7969,92.63,-0.1928,0.025,0.2177,0.147338,34.055,-364.840993,-364.831342,-364.830398,-364.877635,9
25697,CC#Cc1c[nH]cc1N,1.7313,89.76,-0.1789,0.026,0.2049,0.136585,33.99,-380.885755,-380.876355,-380.875411,-380.920845,9
25698,CC#Cc1c[nH]cc1O,1.7934,85.71,-0.1938,0.0185,0.2122,0.124255,32.727,-400.764815,-400.755753,-400.754809,-400.799782,9
25699,CC#Cc1cocc1C,1.1073,87.37,-0.2108,0.0029,0.2137,0.134926,32.556,-384.707983,-384.698647,-384.697703,-384.744452,9
25700,CC#Cc1cocc1N,1.9721,84.48,-0.197,0.0037,0.2007,0.124236,32.409,-400.752834,-400.743791,-400.742847,-400.787754,9
25701,CC#CCc1ccc[nH]1,2.1932,86.99,-0.1946,0.0486,0.2432,0.148024,32.787,-364.829375,-364.820142,-364.819198,-364.865496,9
25702,CC#CCc1ccco1,0.4097,83.15,-0.2167,0.019,0.2357,0.135387,31.472,-384.696542,-384.687503,-384.686559,-384.733162,9
25703,CC#CCc1cnc[nH]1,4.1325,82.4,-0.2157,0.0345,0.2502,0.136843,31.344,-380.888253,-380.879248,-380.878304,-380.92419,9
25704,CC#CCc1cnco1,2.083,78.65,-0.2396,0.003,0.2426,0.124213,30.125,-400.756842,-400.748014,-400.74707,-400.793032,9
25705,CC#CCc1[nH]ccn1,3.8861,82.22,-0.2142,0.0391,0.2533,0.13664,31.473,-380.891869,-380.882828,-380.881884,-380.928346,9
25706,CC#CCc1ncco1,1.5782,78.58,-0.2391,0.0043,0.2433,0.12403,30.241,-400.758522,-400.749654,-400.74871,-400.795461,9
25707,CC#CCc1cc[nH]c1,1.7877,86.25,-0.2004,0.05,0.2504,0.147858,33.04,-364.826841,-364.817515,-364.816571,-364.86326,9
25708,CC#CCc1c[nH]cn1,3.4299,81.95,-0.2177,0.0348,0.2526,0.136549,31.622,-380.889327,-380.880264,-380.879319,-380.92557,9
25709,CC#CCc1ccoc1,0.8494,82.08,-0.2219,0.0206,0.2425,0.135487,31.488,-384.693714,-384.684691,-384.683746,-384.73008,9
25710,CC#CCc1cocn1,1.6355,77.59,-0.2398,0.0057,0.2455,0.124097,30.25,-400.757917,-400.749112,-400.748167,-400.793705,9
25711,CC#CCn1cccc1,2.1561,86.73,-0.2009,0.0348,0.2358,0.147747,32.371,-364.818207,-364.808993,-364.808049,-364.855183,9
25712,CC#CCn1ccnc1,4.2745,82.23,-0.2213,0.0267,0.2479,0.136614,30.939,-380.877795,-380.868803,-380.867859,-380.914482,9
25713,Cc1cc[nH]c1C(=O)C,3.9787,83.8,-0.217,-0.0312,0.1858,0.147308,33.148,-402.02228,-402.013149,-402.012205,-402.056536,9
25714,Cc1ccoc1C(=O)C,3.0119,79.54,-0.2352,-0.0456,0.1896,0.134762,31.771,-421.891199,-421.882303,-421.881359,-421.925404,9
25715,Cc1c([nH]cn1)C(=O)C,4.4153,78.98,-0.2339,-0.0428,0.1911,0.135941,31.832,-418.082111,-418.073173,-418.072228,-418.116557,9
25716,Cc1c(ocn1)C(=O)C,2.3461,74.6,-0.2534,-0.0571,0.1963,0.123326,30.574,-437.952638,-437.943945,-437.943001,-437.986605,9
25717,CC(=O)c1c(cc[nH]1)N,3.5497,81.69,-0.1887,-0.0216,0.1671,0.136672,32.949,-418.07671,-418.06795,-418.067005,-418.110047,9
25718,CC(=O)c1c(cco1)N,3.0935,77.32,-0.206,-0.0338,0.1722,0.124245,31.362,-437.946434,-437.937935,-437.936991,-437.979975,9
25719,CC(=O)c1c(nc[nH]1)N,3.546,76.86,-0.1982,-0.0291,0.1691,0.125325,31.667,-434.141095,-434.132534,-434.131589,-434.174334,9
25720,CC(=O)c1c(nco1)N,1.7702,72.62,-0.2159,-0.043,0.1729,0.112739,30.303,-454.011409,-454.002983,-454.002039,-454.044991,9
25721,CC(=O)c1c(cc[nH]1)O,4.8072,76.93,-0.2094,-0.0356,0.1737,0.124669,30.8,-437.958187,-437.949858,-437.948914,-437.99146,9
25722,CC(=O)c1c(cco1)O,2.953,72.63,-0.2277,-0.0492,0.1785,0.112218,29.163,-457.826149,-457.818094,-457.81715,-457.859824,9
25723,CC(=O)c1c(nc[nH]1)O,5.784,71.88,-0.2224,-0.0459,0.1765,0.11349,29.301,-454.019367,-454.011339,-454.010395,-454.052335,9
25724,CC(=O)c1c(nco1)O,3.4183,67.7,-0.2418,-0.0609,0.1808,0.100916,27.901,-473.887631,-473.879782,-473.878838,-473.920889,9
25725,Cc1cc[nH]c1C(=O)N,4.076,79.49,-0.2161,-0.0149,0.2012,0.137595,32.201,-418.088916,-418.080297,-418.079353,-418.122424,9
25726,Cc1c([nH]cn1)C(=O)N,4.8101,74.64,-0.2313,-0.0247,0.2066,0.126111,30.967,-434.149171,-434.140748,-434.139804,-434.182515,9
25727,Cc1ccoc1C(=O)N,3.2042,74.77,-0.2309,-0.0241,0.2068,0.124113,31.689,-437.961753,-437.952757,-437.951812,-437.996933,9
25728,Cc1c(ocn1)C(=N)N,3.4255,75.47,-0.2279,-0.0271,0.2009,0.125361,31.152,-434.116626,-434.108144,-434.1072,-434.150164,9
25729,Cc1c(ocn1)C(=O)N,3.3725,70.22,-0.2492,-0.0361,0.213,0.112816,30.456,-454.023205,-454.014529,-454.013585,-454.057145,9
25730,c1nc(c(o1)C(=N)N)N,2.3669,73.29,-0.197,-0.0175,0.1795,0.114977,30.706,-450.173242,-450.165242,-450.164298,-450.205613,9
25731,NC(=[NH2+])C1=C([O-])C=CN1,5.4655,80.49,-0.1804,-0.0225,0.158,0.126655,31.522,-434.117808,-434.109773,-434.108829,-434.150007,9
25732,NC(=[NH2+])C1=C([O-])N=CN1,7.6262,75.42,-0.1926,-0.0302,0.1624,0.11515,30.589,-450.182708,-450.174731,-450.173787,-450.214949,9
25733,c1nc(c(o1)C(=N)N)O,5.1042,68.37,-0.2162,-0.0292,0.187,0.102722,28.654,-470.053396,-470.045831,-470.044887,-470.085482,9
25734,c1c[nH]c(c1N)C(=O)N,3.3314,77.18,-0.1869,-0.0083,0.1786,0.127029,31.936,-434.141591,-434.13341,-434.132466,-434.174001,9
25735,c1coc(c1N)C(=O)N,2.9229,72.57,-0.2015,-0.016,0.1855,0.11407,31.053,-454.01444,-454.006257,-454.005313,-454.046998,9
25736,c1[nH]c(c(n1)N)C(=O)N,3.8785,72.54,-0.1959,-0.0156,0.1803,0.115558,30.774,-450.205802,-450.197764,-450.19682,-450.238217,9
25737,c1nc(c(o1)C(=O)N)N,2.3593,68.15,-0.211,-0.0265,0.1845,0.102556,29.993,-470.079226,-470.071125,-470.070181,-470.11184,9
25738,c1c[nH]c(c1O)C(=O)N,5.1094,72.59,-0.2054,-0.0183,0.1872,0.114812,30.104,-454.023447,-454.015654,-454.01471,-454.055627,9
25739,c1[nH]c(c(n1)O)C(=O)N,6.5213,67.73,-0.2173,-0.0274,0.1899,0.103368,28.847,-470.084944,-470.077309,-470.076364,-470.117125,9
25740,c1nc(c(o1)C(=O)N)O,4.6892,63.34,-0.2341,-0.0396,0.1945,0.090382,27.899,-489.957017,-489.949219,-489.948275,-489.989833,9
25741,Cc1c(cc[nH]1)C(=O)C,3.9302,82.21,-0.2124,-0.0186,0.1938,0.147558,33.008,-402.024114,-402.015043,-402.014098,-402.058528,9
25742,Cc1c(nc[nH]1)C(=O)C,4.6549,77.96,-0.2306,-0.026,0.2046,0.136122,31.72,-418.085632,-418.076773,-418.075829,-418.119675,9
25743,Cc1c(cco1)C(=O)C,2.4897,77.51,-0.229,-0.0354,0.1936,0.134782,31.795,-421.891281,-421.882453,-421.881509,-421.925319,9
25744,Cc1c(nco1)C(=O)C,2.2781,73.37,-0.2479,-0.0434,0.2046,0.123349,30.583,-437.954352,-437.945699,-437.944755,-437.988205,9
25745,CC(=O)c1cc[nH]c1N,3.7927,79.57,-0.1867,-0.0093,0.1774,0.136858,32.656,-418.078451,-418.069833,-418.068889,-418.111555,9
25746,CC(=O)c1c([nH]cn1)N,4.7586,75.66,-0.2028,-0.0162,0.1866,0.125378,31.33,-434.138806,-434.130322,-434.129378,-434.172178,9
25747,CC(=O)c1ccoc1N,2.0442,75.36,-0.197,-0.0177,0.1793,0.124027,31.543,-437.949997,-437.941556,-437.940611,-437.983062,9
25748,CC(=O)c1c(ocn1)N,2.6637,71.52,-0.214,-0.025,0.189,0.112508,30.359,-454.011294,-454.002948,-454.002004,-454.044607,9
25749,CC(=O)c1cc[nH]c1O,3.1573,74.78,-0.2006,-0.0219,0.1787,0.124559,30.467,-437.964229,-437.956073,-437.955129,-437.997226,9
25750,CC(=O)c1c([nH]cn1)O,3.1515,70.87,-0.2186,-0.0296,0.189,0.113164,29.168,-454.022408,-454.014379,-454.013435,-454.055866,9
25751,Cc1c(cc[nH]1)C(=O)N,3.7621,77.99,-0.2094,0.0051,0.2145,0.13743,32.539,-418.092873,-418.084157,-418.083213,-418.126549,9
25752,Cc1c(cco1)C(=O)N,3.0891,73.53,-0.2261,-0.0125,0.2136,0.124652,31.316,-437.960548,-437.952043,-437.951099,-437.994068,9
25753,Cc1c(nc[nH]1)C(=O)N,4.0879,73.67,-0.2271,0.0016,0.2287,0.126008,31.339,-434.159079,-434.150469,-434.149525,-434.192539,9
25754,Cc1c(nco1)C(=N)N,1.302,74.35,-0.2235,-0.012,0.2115,0.125569,31.012,-434.12173,-434.113349,-434.112405,-434.154922,9
25755,Cc1c(nco1)C(=O)N,2.2774,69.38,-0.2464,-0.0193,0.2271,0.113307,30.147,-454.027835,-454.019458,-454.018514,-454.061082,9
25756,c1nc(c(o1)N)C(=N)N,1.4642,72.14,-0.1969,0.009,0.2059,0.114873,30.66,-450.17696,-450.169009,-450.168065,-450.209203,9
25757,NC(=[NH2+])C1=C([O-])OC=C1,5.9188,74.84,-0.1837,-0.0181,0.1656,0.114166,30.672,-454.012997,-454.005123,-454.004178,-454.045115,9
25758,NC(=[NH2+])C1=C([O-])OC=N1,4.9294,70.91,-0.1992,-0.025,0.1743,0.103158,29.283,-470.081061,-470.073398,-470.072453,-470.113072,9
25759,c1c[nH]c(c1C(=O)N)N,3.0489,75.13,-0.1833,0.0142,0.1975,0.126681,32.237,-434.146111,-434.137802,-434.136858,-434.178697,9
25760,c1[nH]c(c(n1)C(=O)N)N,3.6988,71.0,-0.1993,0.0117,0.211,0.115224,30.962,-450.21057,-450.202246,-450.201301,-450.243478,9
25761,c1coc(c1C(=O)N)N,2.0515,71.1,-0.1932,0.0058,0.199,0.113982,31.031,-454.01748,-454.009411,-454.008467,-454.049902,9
25762,c1nc(c(o1)N)C(=O)N,1.8308,67.13,-0.2099,0.0019,0.2118,0.102366,29.969,-470.0824,-470.074241,-470.073297,-470.115209,9
25763,c1c[nH]c(c1C(=O)N)O,3.2425,70.45,-0.1936,0.0073,0.2009,0.11424,30.331,-454.032721,-454.024812,-454.023868,-454.064986,9
25764,NC1=C([NH+]=CN1)C([O-])=O,11.6742,68.02,-0.2024,-0.0443,0.1582,0.103226,28.453,-470.050657,-470.043048,-470.042104,-470.082902,9
25765,Cc1cc([nH]c1)C(=O)C,4.2253,85.25,-0.2176,-0.033,0.1847,0.147194,33.232,-402.021248,-402.012032,-402.011088,-402.055748,9
25766,Cc1cc(oc1)C(=O)C,3.3004,80.56,-0.2343,-0.0471,0.1873,0.134651,31.844,-421.889858,-421.880919,-421.879974,-421.924075,9
25767,CC(=O)c1cc(c[nH]1)N,4.4148,82.51,-0.193,-0.031,0.162,0.136281,33.255,-418.065449,-418.056419,-418.055474,-418.099301,9
25768,CC(=O)c1cc(co1)N,3.8483,77.74,-0.2107,-0.0453,0.1654,0.123813,31.756,-437.934184,-437.925465,-437.924521,-437.967906,9
25769,CC(=O)c1cc(c[nH]1)O,2.9442,77.7,-0.207,-0.0362,0.1708,0.123874,32.096,-437.943172,-437.934442,-437.933498,-437.97673,9
25770,Cc1c[nH]c(n1)C(=O)C,2.3123,80.54,-0.2301,-0.0472,0.1829,0.135812,31.778,-418.088442,-418.079445,-418.078501,-418.123082,9
25771,Cc1coc(n1)C(=O)C,4.22,75.94,-0.2512,-0.0627,0.1885,0.122906,30.806,-437.945225,-437.936477,-437.935532,-437.979305,9
25772,CC(=O)c1[nH]cc(n1)N,2.9269,78.5,-0.2006,-0.0446,0.1561,0.125165,31.589,-434.136519,-434.127833,-434.126888,-434.170338,9
25773,CC(=O)c1nc(co1)N,4.3476,73.69,-0.2186,-0.0606,0.158,0.112155,30.678,-453.993491,-453.984989,-453.984045,-454.027058,9
25774,CC(=O)c1[nH]cc(n1)O,1.0961,73.6,-0.2166,-0.0514,0.1653,0.112935,30.211,-454.016784,-454.008465,-454.007521,-454.050285,9
25775,CC(=O)c1nc(co1)O,2.7918,69.01,-0.2374,-0.0687,0.1688,0.099935,29.225,-473.87232,-473.864178,-473.863233,-473.905614,9
25776,Cc1cc([nH]c1)C(=O)N,4.3015,80.48,-0.2152,-0.0153,0.1999,0.137415,32.325,-418.088046,-418.07936,-418.078416,-418.121625,9
25777,Cc1c[nH]c(n1)C(=O)N,1.5837,75.29,-0.2261,-0.0206,0.2055,0.125759,31.413,-434.161086,-434.152415,-434.15147,-434.194699,9
25778,Cc1cc(oc1)C(=N)N,2.435,81.07,-0.2136,-0.0168,0.1968,0.136735,32.4,-418.053982,-418.045313,-418.044369,-418.087492,9
25779,Cc1cc(oc1)C(=O)N,3.4694,75.53,-0.2304,-0.0253,0.2051,0.124004,31.771,-437.960412,-437.95138,-437.950435,-437.995242,9
25780,Cc1coc(n1)C(=N)N,2.2732,76.36,-0.2324,-0.0309,0.2015,0.125308,31.133,-434.116074,-434.107645,-434.106701,-434.149333,9
25781,Cc1coc(n1)C(=O)N,4.857,70.98,-0.2486,-0.0413,0.2073,0.112434,30.67,-454.016034,-454.007337,-454.006393,-454.050017,9
25782,c1c(coc1C(=N)N)N,3.9895,77.01,-0.2044,-0.0204,0.184,0.125974,32.293,-434.098459,-434.089962,-434.089018,-434.131882,9
25783,c1c(nc(o1)C(=N)N)N,4.267,72.74,-0.2129,-0.0345,0.1784,0.11469,31.039,-450.165275,-450.157051,-450.156107,-450.198137,9
25784,c1c(nc(o1)C(=N)N)O,2.4129,68.41,-0.2283,-0.0429,0.1854,0.102396,29.659,-470.043947,-470.036062,-470.035117,-470.076562,9
25785,c1c(c[nH]c1C(=O)N)N,4.0023,77.46,-0.1907,-0.0142,0.1764,0.126534,32.292,-434.132195,-434.123708,-434.122764,-434.165208,9
25786,c1c(coc1C(=O)N)N,3.7277,72.37,-0.2069,-0.0237,0.1832,0.113378,31.621,-454.004405,-453.995777,-453.994833,-454.037846,9
25787,c1c(c[nH]c1C(=O)N)O,3.1272,72.81,-0.2042,-0.0194,0.1848,0.114025,31.231,-454.009803,-454.00156,-454.000615,-454.042611,9
25788,c1c(nc([nH]1)C(=O)N)N,2.3863,72.73,-0.1967,-0.0188,0.1778,0.114977,31.314,-450.208628,-450.200168,-450.199223,-450.241709,9
25789,c1c(nc(o1)C(=O)N)N,4.706,68.18,-0.2155,-0.0394,0.176,0.101666,30.56,-470.064031,-470.055569,-470.054625,-470.097521,9
25790,c1c(nc([nH]1)C(=O)N)O,1.2457,68.12,-0.2122,-0.0258,0.1864,0.102721,29.981,-470.088748,-470.080646,-470.079702,-470.121523,9
25791,c1c(nc(o1)C(=O)N)O,3.5596,63.79,-0.2342,-0.0478,0.1864,0.089447,29.119,-489.942953,-489.93486,-489.933916,-489.976134,9
25792,Cc1ccc([nH]1)C(=O)C,2.3398,85.87,-0.2138,-0.0325,0.1813,0.147447,32.853,-402.030808,-402.02164,-402.020696,-402.065509,9
25793,Cc1ccc(o1)C(=O)C,3.837,81.43,-0.2288,-0.0452,0.1836,0.134531,31.818,-421.894651,-421.885714,-421.88477,-421.928897,9
25794,CC(=O)c1ccc([nH]1)N,3.5235,83.87,-0.191,-0.0234,0.1676,0.136497,32.827,-418.077447,-418.068405,-418.067461,-418.112892,9
25795,CC(=O)c1ccc(o1)N,5.2861,79.96,-0.2019,-0.0334,0.1685,0.123768,31.756,-437.943863,-437.935176,-437.934232,-437.977498,9
25796,CC(=O)c1ccc([nH]1)O,3.6841,78.1,-0.2034,-0.0277,0.1758,0.124125,31.664,-437.955184,-437.946494,-437.94555,-437.989287,9
25797,Cc1[nH]c(cn1)C(=O)C,0.7591,80.1,-0.2341,-0.0436,0.1905,0.135986,31.634,-418.090105,-418.081068,-418.080124,-418.124982,9
25798,Cc1ncc(o1)C(=O)C,3.5661,75.84,-0.2507,-0.0568,0.1939,0.123068,30.664,-437.954692,-437.945889,-437.944945,-437.988984,9
25799,CC(=O)c1cnc(o1)N,4.8777,73.83,-0.2234,-0.0439,0.1794,0.112576,30.486,-454.0086,-454.000166,-453.999222,-454.042018,9
25800,CC(=O)c1cnc([nH]1)O,1.4924,72.24,-0.2254,-0.0405,0.1848,0.113215,29.968,-454.021213,-454.012883,-454.011939,-454.055102,9
25801,Cc1cnc([nH]1)C(=O)C,2.799,81.26,-0.2293,-0.0459,0.1834,0.136034,31.605,-418.088621,-418.079674,-418.07873,-418.12314,9
25802,Cc1cnc(o1)C(=O)C,3.0483,76.76,-0.2483,-0.0606,0.1877,0.123069,30.653,-437.950904,-437.942127,-437.941183,-437.985147,9
25803,CC(=O)c1[nH]c(cn1)N,3.9556,79.44,-0.2061,-0.0385,0.1676,0.125026,31.541,-434.134071,-434.125237,-434.124293,-434.169363,9
25804,CC(=O)c1ncc(o1)N,4.2307,75.85,-0.2168,-0.0502,0.1667,0.112118,30.673,-453.99954,-453.990937,-453.989993,-454.033521,9
25805,Cc1ccc([nH]1)C(=O)N,4.7583,81.14,-0.2109,-0.0149,0.196,0.137434,32.209,-418.090558,-418.081889,-418.080945,-418.124172,9
25806,Cc1ccc(o1)C(=O)N,4.1016,76.32,-0.2251,-0.0244,0.2006,0.123995,31.705,-437.964788,-437.955837,-437.954893,-437.999155,9
25807,Cc1cnc([nH]1)C(=O)N,1.7616,75.91,-0.2249,-0.0199,0.205,0.125951,31.259,-434.161071,-434.152431,-434.151486,-434.194596,9
25808,Cc1cnc(o1)C(=N)N,1.6262,77.09,-0.23,-0.0297,0.2003,0.12536,31.031,-434.118235,-434.109817,-434.108873,-434.151473,9
25809,Cc1cnc(o1)C(=O)N,2.9759,71.66,-0.245,-0.0386,0.2064,0.11285,30.345,-454.022724,-454.014164,-454.01322,-454.056434,9
25810,Cc1[nH]c(cn1)C(=O)N,5.5036,75.76,-0.2297,-0.0246,0.2051,0.125902,31.023,-434.150003,-434.141448,-434.140504,-434.183873,9
25811,CC1=[NH+]C=C(N1)C([O-])=O,12.916,70.79,-0.1933,-0.04,0.1534,0.113187,29.197,-453.998882,-453.990605,-453.989661,-454.032996,9
25812,Cc1ncc(o1)C(=N)N,4.11,76.83,-0.2255,-0.027,0.1985,0.125132,31.245,-434.119199,-434.110646,-434.109702,-434.152817,9
25813,Cc1ncc(o1)C(=O)N,4.4508,71.21,-0.2471,-0.0361,0.211,0.112552,30.547,-454.025151,-454.016352,-454.015408,-454.059446,9
25814,NC(=[NH2+])C1=CC=C([O-])N1,6.5927,86.96,-0.181,-0.0341,0.1468,0.126266,32.358,-434.12012,-434.111653,-434.110709,-434.153152,9
25815,NC(=[NH2+])C1=CC=C([O-])O1,6.7329,83.83,-0.19,-0.043,0.1471,0.114064,30.802,-454.004009,-453.996006,-453.995062,-454.036459,9
25816,c1c(oc(n1)N)C(=N)N,3.9805,73.44,-0.2118,-0.0206,0.1912,0.114857,30.802,-450.172052,-450.163882,-450.162937,-450.205183,9
25817,NC(=[NH2+])C1=CN=C(O)[N-]1,5.9572,78.98,-0.1895,-0.0355,0.154,0.115392,30.84,-450.178621,-450.170607,-450.169663,-450.211026,9
25818,c1c(oc(n1)O)C(=N)N,2.8609,68.69,-0.2199,-0.0215,0.1984,0.102466,29.44,-470.048129,-470.040283,-470.039339,-470.080782,9
25819,c1c(oc(n1)C(=N)N)N,4.0837,74.14,-0.2104,-0.0257,0.1847,0.114648,30.985,-450.167714,-450.159456,-450.158512,-450.2006,9
25820,NC(=[NH2+])C1=NC=C([O-])N1,6.4097,85.19,-0.1857,-0.0482,0.1375,0.114682,31.279,-450.1801,-450.171862,-450.170918,-450.212849,9
25821,c1cc([nH]c1C(=O)N)N,5.588,78.45,-0.193,-0.0091,0.1839,0.126663,32.007,-434.136447,-434.128032,-434.127087,-434.169394,9
25822,c1cc(oc1C(=O)N)N,5.1739,74.41,-0.1993,-0.0146,0.1846,0.113578,31.393,-454.012265,-454.003863,-454.002918,-454.045267,9
25823,c1cc([nH]c1C(=O)N)O,4.4821,73.25,-0.2004,-0.0097,0.1907,0.114125,31.04,-454.014868,-454.006693,-454.005749,-454.047595,9
25824,c1c(oc(n1)N)C(=O)N,5.2964,68.77,-0.221,-0.0238,0.1972,0.10233,30.172,-470.077586,-470.069392,-470.068447,-470.110466,9
25825,c1c([nH]c(n1)O)C(=O)N,4.4553,67.74,-0.2214,-0.0206,0.2008,0.103152,29.392,-470.081202,-470.073378,-470.072434,-470.113736,9
25826,c1c([nH]c(n1)C(=O)N)N,2.7995,73.23,-0.2034,-0.0141,0.1893,0.114885,31.216,-450.205512,-450.196958,-450.196013,-450.23885,9
25827,c1c(oc(n1)C(=O)N)N,3.6052,69.86,-0.2132,-0.0289,0.1843,0.101739,30.437,-470.070131,-470.06162,-470.060676,-470.103887,9
25828,NC1=C[NH+]=C(N1)C([O-])=O,4.4405,65.41,-0.2024,0.0503,0.2527,0.100822,31.235,-470.052745,-470.043318,-470.042373,-470.089688,9
25829,NC1=[NH+]C=C(N1)C([O-])=O,13.5434,66.88,-0.19,-0.0151,0.1749,0.101766,29.607,-470.046281,-470.038209,-470.037265,-470.079171,9
25830,CC(=O)c1ccccc1,2.903,84.2,-0.2461,-0.0531,0.1931,0.137633,29.622,-384.78501,-384.777229,-384.776284,-384.817607,9
25831,CC(=O)c1ccncc1,2.286,78.84,-0.2573,-0.073,0.1843,0.125901,28.583,-400.830006,-400.822327,-400.821383,-400.86265,9
25832,CC(=O)c1cccnc1,0.8141,79.4,-0.2518,-0.0647,0.1871,0.125974,28.596,-400.831617,-400.82393,-400.822986,-400.864221,9
25833,CC(=O)c1cnccn1,2.817,75.48,-0.2458,-0.0793,0.1665,0.113689,27.841,-416.876822,-416.869134,-416.86819,-416.909631,9
25834,CC(=O)c1cncnc1,2.3303,74.28,-0.2612,-0.0767,0.1845,0.114099,27.736,-416.879719,-416.872075,-416.871131,-416.912422,9
25835,CC(=O)c1ccccn1,2.954,79.69,-0.2432,-0.0629,0.1803,0.125696,28.704,-400.834994,-400.82724,-400.826296,-400.867744,9
25836,CC(=O)c1ncccn1,4.3418,74.75,-0.2455,-0.0719,0.1736,0.113517,27.917,-416.877249,-416.869514,-416.868569,-416.910382,9
25837,CC(=O)c1cnccn1,2.8167,75.48,-0.2458,-0.0793,0.1665,0.113689,27.841,-416.876823,-416.869135,-416.868191,-416.90963,9
25838,CC(=O)c1ccncn1,0.5569,74.12,-0.2538,-0.0832,0.1707,0.113895,27.762,-416.882984,-416.875304,-416.87436,-416.915794,9
25839,CC(=O)c1ncncn1,2.5169,69.07,-0.2601,-0.0936,0.1665,0.101816,26.98,-432.928271,-432.920594,-432.91965,-432.961516,9
25840,c1cnc(nc1)C(=N)N,4.5821,76.38,-0.2258,-0.0552,0.1706,0.11629,28.099,-413.05421,-413.046857,-413.045913,-413.086192,9
25841,c1ncnc(n1)C(=N)N,3.0747,71.69,-0.2451,-0.0719,0.1732,0.104101,27.271,-429.099329,-429.091992,-429.091048,-429.131522,9
25842,c1ccc(cc1)C(=O)N,3.3886,79.9,-0.247,-0.0357,0.2113,0.127468,29.08,-400.854736,-400.847246,-400.846302,-400.886953,9
25843,c1cnccc1C(=O)N,3.3242,74.85,-0.2569,-0.0562,0.2006,0.115713,28.084,-416.900411,-416.893,-416.892056,-416.9327,9
25844,c1cc(cnc1)C(=O)N,1.7717,75.26,-0.2527,-0.0478,0.2049,0.115753,28.121,-416.901648,-416.894223,-416.893279,-416.933921,9
25845,c1cnc(cn1)C(=O)N,3.6815,71.56,-0.2475,-0.0693,0.1782,0.103718,27.28,-432.951692,-432.944348,-432.943404,-432.983823,9
25846,c1c(cncn1)C(=O)N,3.4121,70.36,-0.2611,-0.0606,0.2006,0.103906,27.238,-432.949853,-432.942485,-432.941541,-432.982172,9
25847,c1ccnc(c1)C(=O)N,3.0438,75.58,-0.2438,-0.0478,0.196,0.115693,28.152,-416.91019,-416.902765,-416.901821,-416.942316,9
25848,c1cnc(nc1)C(=O)N,4.8421,70.94,-0.2442,-0.0582,0.186,0.103489,27.405,-432.951697,-432.944266,-432.943322,-432.984148,9
25849,c1cnc(cn1)C(=O)N,3.6815,71.56,-0.2475,-0.0693,0.1782,0.103718,27.281,-432.951692,-432.944348,-432.943404,-432.983823,9
25850,c1cncnc1C(=O)N,1.5655,70.35,-0.2546,-0.0688,0.1859,0.104014,27.123,-432.958657,-432.951363,-432.950419,-432.990731,9
25851,c1ncnc(n1)C(=O)N,3.5157,65.54,-0.2586,-0.0812,0.1774,0.091866,26.404,-449.003079,-448.995764,-448.99482,-449.035467,9
25852,CC(=O)C1=CNC(=N)O1,5.072,74.89,-0.2139,-0.0524,0.1615,0.112006,30.425,-453.991813,-453.983294,-453.982349,-454.025961,9
25853,CC(=O)c1c[nH]c(=O)[nH]1,4.9137,72.59,-0.2147,-0.0509,0.1638,0.112963,30.286,-454.034991,-454.026536,-454.025592,-454.06932,9
25854,CC(=O)c1c[nH]c(=O)o1,6.724,68.37,-0.239,-0.0593,0.1798,0.100223,29.07,-473.898454,-473.890237,-473.889292,-473.932183,9
25855,CC(=O)C1=COC(=N)O1,5.4975,68.6,-0.241,-0.0679,0.1731,0.099433,28.952,-473.857222,-473.849027,-473.848083,-473.891085,9
25856,CC(=O)c1coc(=O)[nH]1,4.2429,67.14,-0.238,-0.0665,0.1714,0.100265,29.047,-473.902889,-473.894662,-473.893718,-473.936924,9
25857,CC(=O)c1coc(=O)o1,5.4401,62.96,-0.267,-0.0753,0.1917,0.087632,27.688,-493.765438,-493.757469,-493.756524,-493.799112,9
25858,NC(=[NH2+])C1=C[N-]C(=N)O1,6.8771,85.77,-0.1903,-0.0489,0.1413,0.11482,30.606,-450.156709,-450.148689,-450.147745,-450.189237,9
25859,NC(=[NH2+])C1=CNC(=O)[N-]1,10.0232,82.11,-0.1581,-0.0481,0.11,0.114122,31.578,-450.172331,-450.164093,-450.163149,-450.205009,9
25860,NC(=[NH2+])C1=COC(=N)[N-]1,5.833,83.93,-0.1971,-0.0267,0.1704,0.111478,34.165,-450.155649,-450.146358,-450.145414,-450.189649,9
25861,NC(=[NH2+])C1=COC(=O)[N-]1,7.2821,76.38,-0.2031,-0.0337,0.1695,0.100657,32.306,-470.066525,-470.057576,-470.056632,-470.100369,9
25862,NC(=O)C1=CNC(=N)O1,0.7494,69.53,-0.2092,-0.0275,0.1817,0.101568,30.336,-470.065923,-470.057525,-470.056581,-470.099346,9
25863,c1c([nH]c(=O)[nH]1)C(=O)N,5.8291,67.59,-0.2095,-0.0303,0.1792,0.102796,29.944,-470.101514,-470.093479,-470.092535,-470.134383,9
25864,c1c(oc(=O)[nH]1)C(=O)N,0.9374,63.52,-0.233,-0.034,0.199,0.090039,28.802,-489.974289,-489.966325,-489.96538,-490.007166,9
25865,NC(=O)C1=COC(=N)O1,0.4044,63.91,-0.237,-0.042,0.195,0.089352,28.596,-489.932771,-489.924899,-489.923955,-489.9656,9
25866,c1c([nH]c(=O)o1)C(=O)N,5.4991,62.45,-0.2327,-0.0442,0.1884,0.090047,28.739,-489.970397,-489.962525,-489.961581,-490.003332,9
25867,c1c(oc(=O)o1)C(=O)N,2.1884,58.61,-0.2611,-0.0497,0.2114,0.077515,27.346,-509.840608,-509.83296,-509.832016,-509.87329,9
25868,[O-]C(=O)C1=CNC(=[NH2+])N1,13.5434,66.88,-0.19,-0.0151,0.1749,0.101766,29.606,-470.046281,-470.038209,-470.037265,-470.079171,9
25869,Cc1cc(c[nH]1)C(=O)C,5.2458,83.08,-0.2144,-0.0183,0.1961,0.147357,33.167,-402.022895,-402.013738,-402.012794,-402.057198,9
25870,Cc1[nH]cc(n1)C(=O)C,5.0257,78.47,-0.2296,-0.0248,0.2049,0.135825,31.904,-418.086265,-418.077291,-418.076347,-418.12061,9
25871,CC(=O)c1cc([nH]c1)N,4.7536,79.13,-0.2011,-0.0174,0.1836,0.136496,32.885,-418.067756,-418.058744,-418.0578,-418.101799,9
25872,CC(=O)c1c[nH]c(n1)N,5.3754,74.96,-0.2103,-0.0229,0.1874,0.125198,31.641,-434.135168,-434.126507,-434.125563,-434.168742,9
25873,CC(=O)c1cc([nH]c1)O,4.0736,74.51,-0.2019,-0.0203,0.1816,0.123881,32.119,-437.946376,-437.937607,-437.936662,-437.980085,9
25874,CC(=O)c1c[nH]c(n1)O,4.0594,70.1,-0.2212,-0.0282,0.1929,0.112955,30.351,-454.016094,-454.007791,-454.006847,-454.049364,9
25875,Cc1cc(co1)C(=O)C,2.7471,78.19,-0.2307,-0.0366,0.1941,0.13465,31.885,-421.890409,-421.881467,-421.880523,-421.924637,9
25876,Cc1nc(co1)C(=O)C,3.1642,73.62,-0.2469,-0.0433,0.2036,0.123064,30.757,-437.954015,-437.945236,-437.944291,-437.988202,9
25877,CC(=O)c1cc(oc1)N,3.2996,74.8,-0.2012,-0.0333,0.1679,0.123726,31.846,-437.936961,-437.928171,-437.927226,-437.970865,9
25878,CC(=O)c1coc(n1)N,4.2183,70.12,-0.2228,-0.0389,0.1839,0.112497,30.576,-454.005469,-453.997034,-453.99609,-454.038887,9
25879,Cc1cc(c[nH]1)C(=O)N,5.2621,78.7,-0.2109,0.0016,0.2124,0.137259,32.601,-418.090525,-418.081741,-418.080797,-418.124295,9
25880,Cc1cc(co1)C(=O)N,3.0721,73.97,-0.2272,-0.0173,0.2099,0.124578,31.329,-437.958503,-437.949942,-437.948998,-437.992158,9
25881,Cc1[nH]cc(n1)C(=O)N,4.7305,74.04,-0.2267,0.0023,0.229,0.125589,31.591,-434.159382,-434.150567,-434.149623,-434.193417,9
25882,Cc1nc(co1)C(=N)N,2.3864,74.77,-0.222,-0.012,0.21,0.125271,31.214,-434.121902,-434.113389,-434.112445,-434.155403,9
25883,Cc1nc(co1)C(=O)N,3.4963,69.54,-0.247,-0.0197,0.2273,0.112968,30.355,-454.027337,-454.018798,-454.017854,-454.061,9
25884,c1c(nc(o1)N)C(=N)N,4.4054,70.33,-0.212,-0.011,0.201,0.114787,31.021,-450.17208,-450.163894,-450.16295,-450.205107,9
25885,NC(=[NH2+])C1=COC([O-])=C1,7.1552,81.98,-0.1787,-0.0297,0.149,0.110993,34.132,-453.976034,-453.966763,-453.965819,-454.009938,9
25886,c1c(c[nH]c1N)C(=O)N,4.8467,74.67,-0.199,0.0028,0.2018,0.126375,32.324,-434.135335,-434.126685,-434.125741,-434.168855,9
25887,c1c(nc([nH]1)N)C(=O)N,5.2033,70.39,-0.2077,0.0044,0.2121,0.114914,31.38,-450.208057,-450.199513,-450.198569,-450.241379,9
25888,c1c(c[nH]c1O)C(=O)N,4.0643,70.08,-0.1984,0.0002,0.1986,0.113799,31.578,-454.013864,-454.005481,-454.004537,-454.046944,9
25889,c1c(nc([nH]1)O)C(=O)N,4.0085,65.62,-0.2184,-0.001,0.2174,0.102657,30.111,-470.088782,-470.080591,-470.079647,-470.121789,9
25890,c1c(coc1N)C(=O)N,2.8841,70.53,-0.1981,-0.0125,0.1856,0.113665,31.283,-454.005079,-453.996684,-453.99574,-454.038332,9
25891,c1c(nc(o1)N)C(=O)N,4.5288,65.91,-0.2209,-0.013,0.2079,0.102368,30.202,-470.07877,-470.070553,-470.069609,-470.111711,9
25892,NC1=[NH+]C(=CN1)C([O-])=O,13.5434,66.88,-0.19,-0.0151,0.1749,0.101767,29.606,-470.04628,-470.038209,-470.037264,-470.07917,9
25893,Cc1c[nH]cc1C(=O)C,4.8906,81.41,-0.2179,-0.0193,0.1986,0.147595,33.145,-402.020853,-402.011842,-402.010898,-402.054736,9
25894,CC(=O)c1c[nH]cc1N,4.4487,79.24,-0.183,-0.0194,0.1636,0.136894,32.896,-418.070821,-418.062131,-418.061187,-418.10412,9
25895,CC(=O)c1c[nH]cc1O,5.0706,74.9,-0.2006,-0.0327,0.168,0.124905,30.866,-437.953775,-437.945538,-437.944594,-437.986863,9
25896,Cc1cocc1C(=O)C,2.1328,76.26,-0.2355,-0.0387,0.1968,0.134992,31.805,-421.886244,-421.877432,-421.876488,-421.920152,9
25897,CC(=O)c1cocc1N,1.6983,73.93,-0.2002,-0.0402,0.16,0.124317,31.536,-437.935661,-437.927198,-437.926254,-437.968917,9
25898,CC(=O)c1cocc1O,3.0768,69.84,-0.2192,-0.0541,0.1651,0.112267,29.55,-457.81671,-457.808693,-457.807749,-457.849722,9
25899,Cc1c[nH]cc1C(=O)N,4.9479,77.18,-0.2144,0.0004,0.2149,0.13752,32.553,-418.088525,-418.079869,-418.078925,-418.121929,9
25900,Cc1cocc1C(=O)N,2.6974,72.18,-0.232,-0.0187,0.2132,0.124899,31.237,-437.954562,-437.946099,-437.945154,-437.987995,9
25901,NC(=[NH2+])C1=CNC=C1[O-],4.8309,75.82,-0.1849,-0.0002,0.1848,0.126723,31.378,-434.118195,-434.110244,-434.1093,-434.150484,9
25902,NC(=[NH2+])C1=COC=C1[O-],4.5124,70.86,-0.2033,-0.0206,0.1827,0.114237,29.906,-453.983586,-453.975902,-453.974957,-454.015804,9
25903,c1c(c(c[nH]1)N)C(=O)N,4.299,74.69,-0.18,-0.0001,0.1798,0.126897,32.286,-434.13824,-434.129958,-434.129014,-434.170847,9
25904,c1c(c(c[nH]1)O)C(=O)N,5.5558,70.56,-0.1952,-0.01,0.1851,0.11457,30.591,-454.022035,-454.014108,-454.013164,-454.054419,9
25905,c1c(c(co1)N)C(=O)N,1.8887,69.56,-0.1973,-0.02,0.1773,0.114325,30.905,-454.004055,-453.996001,-453.995057,-454.036636,9
25906,Cc1ccn(c1)C(=O)C,2.4767,82.77,-0.218,-0.027,0.191,0.147353,32.577,-402.024702,-402.015837,-402.014892,-402.058474,9
25907,CC(=O)n1ccc(c1)N,2.7805,80.4,-0.1925,-0.022,0.1706,0.136595,32.445,-418.069955,-418.061314,-418.06037,-418.103239,9
25908,CC(=O)n1ccc(c1)O,3.9741,75.23,-0.2058,-0.0279,0.1779,0.123909,31.484,-437.946083,-437.937598,-437.936654,-437.9793,9
25909,Cc1cn(cn1)C(=O)C,1.5602,77.73,-0.2336,-0.0418,0.1918,0.135857,31.377,-418.084019,-418.075293,-418.074349,-418.117794,9
25910,CC(=O)n1cc(nc1)N,1.543,75.5,-0.1999,-0.0372,0.1628,0.125169,31.221,-434.132716,-434.124248,-434.123303,-434.165957,9
25911,CC(=O)n1cc(nc1)O,2.8395,70.3,-0.2174,-0.0445,0.1729,0.112872,29.854,-454.012023,-454.00389,-454.002945,-454.045017,9
25912,Cc1ccn(c1)C(=O)N,3.0187,78.45,-0.2151,-0.0072,0.2078,0.137083,32.033,-418.088835,-418.080275,-418.079331,-418.122242,9
25913,Cc1cn(cn1)C(=O)N,2.6651,73.49,-0.2299,-0.0209,0.209,0.12559,30.87,-434.148486,-434.140067,-434.139123,-434.181885,9
25914,NC(=[NH2+])N1C=CC([O-])=C1,10.0492,90.56,-0.1482,-0.0391,0.1091,0.124506,33.124,-434.060449,-434.051995,-434.051051,-434.093058,9
25915,c1cn(cc1N)C(=O)N,2.5025,75.61,-0.1895,-0.0043,0.1852,0.126356,31.86,-434.133381,-434.125064,-434.12412,-434.166248,9
25916,c1cn(cc1O)C(=O)N,4.311,70.75,-0.2024,-0.0096,0.1928,0.113626,30.947,-454.009747,-454.001576,-454.000631,-454.04255,9
25917,c1c(ncn1C(=O)N)N,1.7162,70.71,-0.1969,-0.0185,0.1784,0.114944,30.653,-450.196547,-450.188413,-450.187469,-450.229345,9
25918,c1c(ncn1C(=O)N)O,3.6551,65.88,-0.2138,-0.0252,0.1885,0.102631,29.336,-470.076059,-470.068254,-470.06731,-470.108608,9
25919,Cc1cccn1C(=O)C,2.0236,81.43,-0.2124,-0.0264,0.186,0.147697,32.326,-402.023368,-402.014768,-402.013823,-402.056643,9
25920,CC(=O)n1cccc1N,1.3904,78.46,-0.179,-0.023,0.156,0.136633,32.331,-418.073287,-418.064871,-418.063927,-418.106151,9
25921,CC(=O)n1cccc1O,3.2539,73.95,-0.1964,-0.0373,0.1591,0.124491,30.294,-437.956007,-437.94805,-437.947106,-437.988552,9
25922,Cc1nccn1C(=O)C,3.1339,76.43,-0.233,-0.0395,0.1935,0.136138,31.186,-418.083545,-418.075087,-418.074142,-418.116783,9
25923,CC(=O)n1ccnc1N,2.3968,73.51,-0.1999,-0.0317,0.1682,0.125329,31.074,-434.140432,-434.13222,-434.131276,-434.173134,9
25924,CC(=O)n1ccnc1O,4.9502,68.93,-0.2226,-0.0492,0.1734,0.113229,28.84,-454.019073,-454.011349,-454.010404,-454.051484,9
25925,Cc1cncn1C(=O)C,1.6527,76.23,-0.2313,-0.0416,0.1897,0.136322,31.081,-418.081072,-418.072594,-418.07165,-418.114376,9
25926,CC(=O)n1cncc1N,1.8607,73.47,-0.195,-0.0386,0.1563,0.125261,31.046,-434.129663,-434.121386,-434.120442,-434.162554,9
25927,Cc1cccn1C(=O)N,2.7113,77.38,-0.2096,-0.007,0.2026,0.137458,31.737,-418.088157,-418.07985,-418.078906,-418.121019,9
25928,Cc1cncn1C(=O)N,2.8414,72.31,-0.2278,-0.0207,0.2072,0.126036,30.551,-434.146252,-434.138041,-434.137097,-434.179205,9
25929,Cc1nccn1C(=O)N,3.9888,72.51,-0.2304,-0.0187,0.2118,0.1259,30.619,-434.148754,-434.140564,-434.13962,-434.181647,9
25930,NC(=[NH2+])N1C=NC=C1[O-],5.9873,70.12,-0.1986,-0.0186,0.18,0.114832,29.424,-450.170708,-450.163136,-450.162192,-450.202824,9
25931,c1cc(n(c1)C(=O)N)N,1.6262,74.34,-0.1776,-0.0015,0.1761,0.126611,31.573,-434.13813,-434.130091,-434.129146,-434.170485,9
25932,c1cc(n(c1)C(=O)N)O,4.0733,69.93,-0.1931,-0.0129,0.1802,0.114159,29.829,-454.021063,-454.0134,-454.012456,-454.053219,9
25933,c1cn(c(n1)N)C(=O)N,3.1571,69.41,-0.1983,-0.0095,0.1888,0.115257,30.361,-450.205172,-450.19732,-450.196376,-450.237442,9
25934,c1cn(c(n1)O)C(=O)N,5.9697,64.91,-0.2185,-0.0225,0.196,0.102801,28.504,-470.084584,-470.077085,-470.076141,-470.11671,9
25935,c1c(n(cn1)C(=O)N)N,2.4237,69.42,-0.1933,-0.0156,0.1778,0.115166,30.366,-450.195052,-450.187131,-450.186187,-450.227448,9
25936,CC(=O)N1C=CNC1=N,5.9265,74.87,-0.1917,-0.0096,0.1821,0.124087,31.578,-434.113287,-434.104614,-434.103669,-434.147185,9
25937,CC(=O)n1cc[nH]c1=O,6.1652,69.17,-0.214,-0.0202,0.1938,0.112677,30.031,-454.025707,-454.017518,-454.016574,-454.058885,9
25938,CC(=O)N1C=COC1=N,5.3702,70.49,-0.2167,-0.0206,0.1961,0.112165,29.626,-453.98799,-453.979948,-453.979004,-454.021054,9
25939,CC(=O)n1ccoc1=O,1.7574,64.58,-0.2423,-0.0341,0.2082,0.100622,28.191,-473.906989,-473.899241,-473.898296,-473.939637,9
25940,c1cn(c(=O)[nH]1)C(=N)N,5.3939,68.91,-0.211,0.0033,0.2143,0.11546,29.73,-450.191472,-450.18371,-450.182765,-450.223823,9
25941,c1coc(=O)n1C(=N)N,1.5915,65.09,-0.2299,0.0008,0.2307,0.102605,28.549,-470.069588,-470.062106,-470.061162,-470.101705,9
25942,NC(=O)N1C=CNC1=N,4.2574,69.49,-0.1948,0.0154,0.2102,0.114407,30.437,-450.200263,-450.19225,-450.191306,-450.232819,9
25943,c1cn(c(=O)[nH]1)C(=O)N,6.2755,65.07,-0.2108,-0.0026,0.2082,0.102535,29.309,-470.089902,-470.082053,-470.081109,-470.122614,9
25944,NC(=O)N1C=COC1=N,1.8596,65.35,-0.2181,0.0047,0.2228,0.10236,28.632,-470.073249,-470.065709,-470.064765,-470.105446,9
25945,c1coc(=O)n1C(=O)N,0.9151,60.12,-0.2405,-0.0066,0.2338,0.09049,27.465,-489.979038,-489.971664,-489.97072,-490.011164,9
25946,CC(=N)Nc1ccco1,3.2162,78.89,-0.2019,0.0078,0.2097,0.136558,31.493,-418.041773,-418.033169,-418.032225,-418.076196,9
25947,CC(=N)Nc1cnco1,2.58,74.38,-0.2204,-0.0065,0.2139,0.125212,30.186,-434.100749,-434.092329,-434.091385,-434.135074,9
25948,CC(=N)Nc1ncco1,3.8945,74.33,-0.2183,0.0004,0.2188,0.125511,30.073,-434.110858,-434.102599,-434.101655,-434.144349,9
25949,CC(=N)OC1=CC=CN1,2.463,76.4,-0.2083,0.0221,0.2304,0.136431,31.387,-418.048972,-418.040456,-418.039512,-418.083069,9
25950,CC(=N)OC1=CC=CO1,1.4998,72.46,-0.2277,0.0091,0.2369,0.123782,29.93,-437.917613,-437.909321,-437.908377,-437.952076,9
25951,CC(=N)OC1=CN=CN1,5.0663,74.47,-0.2051,-0.0014,0.2037,0.125596,29.608,-434.109989,-434.101876,-434.100932,-434.143469,9
25952,CC(=N)OC1=CN=CO1,3.6421,68.16,-0.2349,0.0051,0.24,0.112663,28.621,-453.97462,-453.966554,-453.96561,-454.008363,9
25953,CC(=N)OC1=NC=CN1,4.5187,73.0,-0.2189,0.0149,0.2338,0.125246,30.082,-434.114342,-434.106074,-434.10513,-434.148219,9
25954,CC(=N)OC1=NC=CO1,2.1736,67.87,-0.2372,0.0077,0.245,0.112593,28.647,-453.977903,-453.969838,-453.968894,-454.011681,9
25955,CC(=O)Cc1ccc[nH]1,2.4371,79.58,-0.1938,-0.0226,0.1711,0.147793,31.979,-402.012894,-402.004219,-402.003275,-402.047138,9
25956,CC(=O)Cc1ccco1,2.5861,75.34,-0.219,-0.0136,0.2054,0.134906,30.991,-421.878011,-421.869356,-421.868412,-421.913056,9
25957,CC(=O)Cc1cnc[nH]1,4.1671,75.0,-0.2141,-0.0304,0.1837,0.136562,30.562,-418.072341,-418.063877,-418.062933,-418.106447,9
25958,CC(=O)Cc1cnco1,4.1816,70.67,-0.2374,-0.0244,0.213,0.123404,29.728,-437.938078,-437.9295,-437.928556,-437.973352,9
25959,CC(=O)Cc1[nH]ccn1,2.4738,75.03,-0.2133,-0.029,0.1843,0.136453,30.647,-418.075698,-418.067245,-418.066301,-418.109748,9
25960,CC(=O)Cc1ncco1,1.846,71.63,-0.2367,-0.0275,0.2092,0.123732,29.641,-437.939605,-437.931146,-437.930202,-437.974744,9
25961,CC(=O)Nc1ccc[nH]1,5.0724,80.36,-0.1845,0.0132,0.1978,0.136345,32.347,-418.075091,-418.066021,-418.065077,-418.111326,9
25962,CC(=O)Nc1ccco1,2.9133,75.97,-0.1999,-0.0005,0.1995,0.124234,30.482,-437.949375,-437.940856,-437.939911,-437.984042,9
25963,CC(=O)Nc1cnc[nH]1,6.8032,75.11,-0.2019,0.004,0.2059,0.125129,30.882,-434.132851,-434.124101,-434.123157,-434.167913,9
25964,CC(=O)Nc1cnco1,4.0688,68.19,-0.247,-0.0053,0.2418,0.112567,29.222,-454.003485,-453.994971,-453.994027,-454.038803,9
25965,CC(=O)Nc1[nH]ccn1,1.7137,75.51,-0.2054,-0.0045,0.2009,0.126065,29.857,-434.151497,-434.143203,-434.142258,-434.186423,9
25966,CC(=O)Nc1ncco1,4.4452,70.99,-0.2231,-0.0094,0.2137,0.112625,29.301,-454.005641,-453.997252,-453.996308,-454.040362,9
25967,CC(=O)Oc1ccc[nH]1,1.3875,75.1,-0.197,-0.0078,0.1892,0.124307,30.309,-437.955944,-437.94758,-437.946635,-437.990021,9
25968,CC(=O)Oc1ccco1,1.5877,68.21,-0.2206,-0.0014,0.2193,0.11147,29.112,-457.820421,-457.812173,-457.811229,-457.854652,9
25969,CC(=O)Oc1cnc[nH]1,3.3837,70.25,-0.2168,-0.0179,0.199,0.113077,28.842,-454.013279,-454.005152,-454.004208,-454.047178,9
25970,CC(=O)Oc1cnco1,2.9215,64.08,-0.2434,-0.0124,0.231,0.100149,27.806,-473.878636,-473.870559,-473.869615,-473.912834,9
25971,CC(=O)Oc1[nH]ccn1,2.1785,69.82,-0.2186,-0.0182,0.2004,0.113103,28.834,-454.018948,-454.010881,-454.009937,-454.052602,9
25972,CC(=O)Oc1ncco1,1.7217,63.82,-0.2455,-0.0105,0.235,0.100098,27.82,-473.881928,-473.87387,-473.872926,-473.9161,9
25973,c1coc(n1)OC(=N)N,2.3254,64.34,-0.2362,0.0129,0.2491,0.101979,28.405,-470.034937,-470.027163,-470.026219,-470.068229,9
25974,c1cc([nH]c1)CC(=O)N,3.3892,75.72,-0.1917,0.0202,0.2119,0.137871,31.46,-418.085431,-418.076973,-418.076029,-418.119387,9
25975,c1cc(oc1)CC(=O)N,3.5202,71.82,-0.221,0.0047,0.2257,0.125077,30.418,-437.951552,-437.943239,-437.942295,-437.985822,9
25976,c1c([nH]cn1)CC(=O)N,5.0181,71.16,-0.2118,0.0123,0.2241,0.126669,30.025,-434.144977,-434.136754,-434.13581,-434.178701,9
25977,c1c(ocn1)CC(=O)N,2.8922,67.58,-0.2386,-0.0113,0.2272,0.113724,29.168,-454.010837,-454.002676,-454.001732,-454.04505,9
25978,c1cnc([nH]1)CC(=O)N,3.2348,71.15,-0.2104,0.0138,0.2242,0.126545,30.129,-434.148358,-434.140145,-434.139201,-434.182021,9
25979,c1coc(n1)CC(=O)N,3.8789,67.75,-0.2397,-0.0087,0.2311,0.113956,28.746,-454.015512,-454.007587,-454.006643,-454.049537,9
25980,c1cc([nH]c1)NC(=O)N,3.4212,75.35,-0.1793,0.0298,0.2091,0.126789,31.176,-434.145885,-434.137715,-434.136771,-434.178891,9
25981,c1cc(oc1)NC(=O)N,3.575,68.96,-0.2165,0.0157,0.2322,0.113677,30.047,-454.006229,-453.997982,-453.997038,-454.040458,9
25982,c1c([nH]cn1)NC(=O)N,4.8446,70.57,-0.1975,0.0206,0.2181,0.115534,29.745,-450.204418,-450.196461,-450.195516,-450.23733,9
25983,c1c(ocn1)NC(=O)N,4.6345,64.74,-0.2344,0.0015,0.2358,0.102489,28.718,-470.06564,-470.05763,-470.056686,-470.099403,9
25984,c1cnc([nH]1)NC(=O)N,2.8358,70.32,-0.1988,0.0217,0.2205,0.11564,29.71,-450.213177,-450.205287,-450.204343,-450.245897,9
25985,c1coc(n1)NC(=O)N,4.4529,66.39,-0.2204,0.0063,0.2266,0.102538,28.713,-470.067552,-470.059653,-470.058708,-470.10115,9
25986,c1cc([nH]c1)OC(=O)N,2.6942,69.89,-0.1908,0.029,0.2198,0.1139,30.101,-454.020582,-454.01248,-454.011535,-454.05401,9
25987,c1cc(oc1)OC(=O)N,2.5208,64.38,-0.2173,0.0219,0.2392,0.10091,28.969,-473.885604,-473.877446,-473.876502,-473.919616,9
25988,c1c([nH]cn1)OC(=O)N,4.5897,65.36,-0.2101,0.0199,0.2301,0.102584,28.69,-470.078443,-470.070489,-470.069545,-470.111875,9
25989,c1c(ocn1)OC(=O)N,4.0555,60.2,-0.2399,0.0047,0.2445,0.089364,27.717,-489.944302,-489.936081,-489.935137,-489.980128,9
25990,c1cnc([nH]1)OC(=O)N,2.9492,64.96,-0.2119,0.0207,0.2326,0.102517,28.725,-470.084873,-470.076885,-470.075941,-470.118273,9
25991,c1coc(n1)OC(=O)N,2.2339,60.08,-0.2419,0.0066,0.2484,0.089848,27.484,-489.947074,-489.939316,-489.938372,-489.98055,9
25992,CC(=N)Nc1c[nH]cn1,5.0059,79.98,-0.1941,0.0205,0.2147,0.138461,31.154,-414.233517,-414.225231,-414.224287,-414.267152,9
25993,CC(=N)Nc1cocn1,2.3258,75.22,-0.213,-0.0066,0.2064,0.125919,29.778,-434.101533,-434.093498,-434.092554,-434.134905,9
25994,CC(=N)OC1=CNC=C1,3.5262,75.76,-0.2163,0.0324,0.2486,0.136506,31.417,-418.047104,-418.038549,-418.037605,-418.081588,9
25995,CC(=N)OC1=CNC=N1,5.2941,73.03,-0.2184,0.0162,0.2346,0.125363,29.999,-434.110149,-434.101882,-434.100938,-434.144412,9
25996,CC(=N)OC1=COC=C1,2.0966,73.28,-0.2117,0.0116,0.2233,0.124123,30.021,-437.911158,-437.902855,-437.901911,-437.945986,9
25997,CC(=N)OC1=COC=N1,1.9629,68.61,-0.2295,0.0023,0.2318,0.113055,28.547,-453.978931,-453.971004,-453.97006,-454.012246,9
25998,CC(=O)Cc1cc[nH]c1,3.1544,78.84,-0.207,-0.0013,0.2057,0.147702,32.301,-402.00756,-401.998617,-401.997673,-402.043147,9
25999,CC(=O)Cc1c[nH]cn1,4.0544,75.14,-0.2178,-0.0028,0.215,0.136519,30.889,-418.070172,-418.061596,-418.060651,-418.104768,9
26000,CC(=O)Cc1ccoc1,2.7997,74.5,-0.2251,-0.0123,0.2127,0.135109,30.908,-421.873581,-421.864865,-421.863921,-421.909302,9
26001,CC(=O)Cc1cocn1,1.6307,69.94,-0.2396,-0.0195,0.2201,0.123481,29.748,-437.93932,-437.930815,-437.929871,-437.974255,9
26002,CC(=O)Nc1cc[nH]c1,2.5191,78.55,-0.1908,0.0247,0.2155,0.137068,31.88,-418.079728,-418.071005,-418.070061,-418.114371,9
26003,CC(=O)Nc1c[nH]cn1,1.7659,74.25,-0.2028,0.017,0.2199,0.125864,30.274,-434.145981,-434.137519,-434.136574,-434.181424,9
26004,CC(=O)Nc1ccoc1,3.9459,73.65,-0.2093,0.007,0.2163,0.124457,30.411,-437.946176,-437.937681,-437.936737,-437.981683,9
26005,CC(=O)Nc1cocn1,2.1878,69.3,-0.2225,-0.0043,0.2182,0.113227,29.0,-454.013195,-454.004977,-454.004033,-454.047519,9
26006,CC(=O)Oc1cc[nH]c1,3.1058,73.51,-0.2029,0.0133,0.2162,0.124169,30.695,-437.951043,-437.942482,-437.941538,-437.98594,9
26007,CC(=O)Oc1c[nH]cn1,3.4174,67.44,-0.2267,0.0154,0.2422,0.112746,29.134,-454.012927,-454.004583,-454.003638,-454.047969,9
26008,CC(=O)Oc1ccoc1,1.5266,69.07,-0.2218,-0.0026,0.2192,0.111684,29.137,-457.817048,-457.808786,-457.807842,-457.85196,9
26009,CC(=O)Oc1cocn1,1.9606,63.42,-0.2482,-0.0063,0.2419,0.100223,27.797,-473.87924,-473.871183,-473.870239,-473.913489,9
26010,c1c[nH]cc1CC(=O)N,5.5711,75.09,-0.2119,0.0331,0.2449,0.137486,31.951,-418.081052,-418.07234,-418.071396,-418.116335,9
26011,c1c(nc[nH]1)CC(=O)N,5.9892,71.39,-0.2192,0.0183,0.2375,0.126888,29.933,-434.145818,-434.137776,-434.136832,-434.179386,9
26012,c1cocc1CC(=O)N,3.1589,70.66,-0.2297,0.0061,0.2358,0.125024,30.49,-437.947492,-437.939074,-437.93813,-437.982176,9
26013,c1c(nco1)CC(=O)N,2.7638,66.19,-0.235,0.0105,0.2455,0.113264,29.44,-454.010618,-454.002189,-454.001245,-454.045651,9
26014,c1c[nH]cc1NC(=O)N,2.4349,73.6,-0.1853,0.0433,0.2287,0.1267,31.546,-434.140221,-434.131914,-434.13097,-434.173447,9
26015,c1c(nc[nH]1)NC(=O)N,1.3982,69.55,-0.1967,0.0318,0.2285,0.115559,29.963,-450.206978,-450.198989,-450.198044,-450.23991,9
26016,c1cocc1NC(=O)N,4.3481,69.0,-0.2037,0.02,0.2237,0.114176,30.06,-454.007059,-453.999041,-453.998096,-454.040082,9
26017,c1c(nco1)NC(=O)N,2.805,65.01,-0.2163,0.0042,0.2205,0.102933,28.684,-470.074628,-470.066848,-470.065904,-470.107441,9
26018,c1c[nH]cc1OC(=O)N,2.9713,68.82,-0.1993,0.0436,0.2429,0.113922,30.343,-454.014847,-454.006656,-454.005712,-454.048998,9
26019,c1c(nc[nH]1)OC(=O)N,1.1261,64.41,-0.2127,0.0289,0.2415,0.102809,28.756,-470.080883,-470.073038,-470.072094,-470.114016,9
26020,c1cocc1OC(=O)N,2.546,64.61,-0.2178,0.0179,0.2356,0.101406,28.833,-473.881473,-473.873551,-473.872607,-473.915295,9
26021,c1c(nco1)OC(=O)N,2.2385,59.57,-0.2457,-0.0023,0.2434,0.089987,27.39,-489.944041,-489.936303,-489.935359,-489.97797,9
26022,CC(=O)Cn1cccc1,3.8212,79.16,-0.2012,-0.0209,0.1803,0.146921,31.993,-401.998574,-401.989593,-401.988649,-402.035057,9
26023,CC(=O)Cn1ccnc1,5.3558,74.66,-0.2196,-0.0307,0.1889,0.135907,30.547,-418.057847,-418.049172,-418.048228,-418.09303,9
26024,c1ccn(c1)CC(=O)N,4.7355,75.43,-0.1979,0.0175,0.2154,0.136963,31.584,-418.068635,-418.059903,-418.058958,-418.104462,9
26025,c1cn(cn1)CC(=O)N,1.3719,70.06,-0.2371,0.014,0.2511,0.126112,30.014,-434.1324,-434.124067,-434.123123,-434.166766,9
26026,CC(C#C)C1=CC=CN1,1.3664,84.48,-0.1984,0.0411,0.2395,0.147763,33.278,-364.819049,-364.810237,-364.809293,-364.853223,9
26027,CC(C#C)C1=CC=CO1,0.8043,80.64,-0.2197,0.0144,0.234,0.135195,31.972,-384.686225,-384.677647,-384.676702,-384.719963,9
26028,CC(C#C)C1=CN=CN1,3.3557,79.83,-0.2191,0.0286,0.2478,0.136563,31.828,-380.877703,-380.869109,-380.868165,-380.911689,9
26029,CC(C#C)C1=CN=CO1,1.7265,76.1,-0.2429,-0.0011,0.2419,0.123973,30.622,-400.746291,-400.737904,-400.73696,-400.779923,9
26030,CC(C#C)C1=NC=CN1,2.8877,79.73,-0.2181,0.0328,0.2509,0.136508,31.892,-380.881726,-380.873168,-380.872224,-380.915673,9
26031,CC(C#C)C1=NC=CO1,1.1082,75.74,-0.2426,0.0006,0.2432,0.12376,30.766,-400.747765,-400.739339,-400.738395,-400.781766,9
26032,CC(C#N)C1=CC=CN1,2.4763,79.41,-0.2137,0.0225,0.2362,0.13747,31.227,-380.927126,-380.918646,-380.917702,-380.961109,9
26033,CC(C#N)C1=CC=CO1,4.2064,75.59,-0.2354,-0.0025,0.2329,0.124962,29.859,-400.794221,-400.786005,-400.785061,-400.827805,9
26034,CC(C#N)C1=CN=CN1,1.6508,74.41,-0.2348,0.0145,0.2493,0.126296,29.748,-396.984496,-396.97626,-396.975315,-397.018614,9
26035,CC(C#N)C1=CN=CO1,3.3669,71.09,-0.2601,-0.0178,0.2423,0.113673,28.555,-416.853117,-416.845084,-416.84414,-416.886585,9
26036,CC(C#N)C1=NC=CN1,1.1708,74.61,-0.2326,0.0157,0.2484,0.126213,29.815,-396.989046,-396.980825,-396.979881,-397.022903,9
26037,CC(C#N)C1=NC=CO1,3.6031,70.75,-0.2586,-0.0164,0.2422,0.113491,28.673,-416.854615,-416.846556,-416.845612,-416.888401,9
26038,NC(C#C)C1=CC=CO1,0.5379,77.33,-0.2226,0.0085,0.231,0.124514,31.381,-400.727347,-400.71891,-400.717966,-400.760918,9
26039,NC(C#C)C1=CN=CO1,2.3266,72.77,-0.2449,-0.0059,0.239,0.113242,30.057,-416.787091,-416.77883,-416.777885,-416.820601,9
26040,NC(C#C)C1=NC=CN1,3.1051,76.59,-0.2248,0.0184,0.2432,0.125694,31.462,-396.919776,-396.911281,-396.910337,-396.953764,9
26041,NC(C#C)C1=NC=CO1,1.9179,71.89,-0.2459,-0.0031,0.2428,0.112878,30.277,-416.788354,-416.779978,-416.779034,-416.822338,9
26042,NC(C#N)C1=CC=CN1,5.4648,76.24,-0.2181,0.0065,0.2246,0.126531,30.851,-396.96414,-396.955733,-396.954789,-396.997938,9
26043,NC(C#N)C1=CC=CO1,3.085,72.35,-0.239,-0.0091,0.2298,0.11419,29.323,-416.834888,-416.826817,-416.825873,-416.86828,9
26044,NC(C#N)C1=CN=CN1,5.2518,71.41,-0.2358,0.0014,0.2372,0.115759,29.049,-413.027572,-413.019611,-413.018667,-413.060716,9
26045,NC(C#N)C1=CN=CO1,3.6155,67.77,-0.2594,-0.0264,0.2329,0.102807,28.065,-432.892235,-432.884329,-432.883385,-432.925532,9
26046,NC(C#N)C1=NC=CN1,5.7567,71.62,-0.2328,0.0067,0.2395,0.115709,29.098,-413.028734,-413.020805,-413.019861,-413.061805,9
26047,NC(C#N)C1=NC=CO1,2.9745,67.57,-0.2619,-0.0225,0.2394,0.10273,28.146,-432.894513,-432.886592,-432.885648,-432.928077,9
26048,OC(C#C)C1=CC=CN1,0.8629,77.14,-0.2065,0.0158,0.2223,0.124401,31.838,-400.740606,-400.732169,-400.731225,-400.774105,9
26049,OC(C#C)C1=CC=CO1,1.576,73.65,-0.2272,-0.0007,0.2265,0.111682,30.615,-420.606546,-420.598236,-420.597292,-420.640097,9
26050,OC(C#C)C1=CN=CN1,2.2678,72.47,-0.2279,0.0059,0.2338,0.113156,30.415,-416.798804,-416.790564,-416.78962,-416.83226,9
26051,OC(C#C)C1=CN=CO1,1.6833,69.12,-0.25,-0.0147,0.2353,0.100421,29.282,-436.665843,-436.657717,-436.656773,-436.699292,9
26052,OC(C#C)C1=NC=CN1,2.6126,72.54,-0.2231,0.0149,0.238,0.112971,30.537,-416.799247,-416.790998,-416.790054,-416.832751,9
26053,OC(C#C)C1=NC=CO1,2.5845,68.4,-0.2535,-0.0107,0.2428,0.100306,29.326,-436.667512,-436.65941,-436.658466,-436.701036,9
26054,OC(C#N)C1=CC=CN1,4.3669,72.48,-0.2241,-0.005,0.2191,0.114019,29.819,-416.846485,-416.838358,-416.837414,-416.880099,9
26055,OC(C#N)C1=CC=CO1,4.0828,68.71,-0.2456,-0.0204,0.2253,0.101372,28.533,-436.712401,-436.704471,-436.703527,-436.745752,9
26056,OC(C#N)C1=CN=CN1,4.7793,67.83,-0.2464,-0.0154,0.2309,0.102734,28.418,-432.903396,-432.895483,-432.894539,-432.936808,9
26057,OC(C#N)C1=CN=CO1,2.3676,64.22,-0.2702,-0.0345,0.2357,0.090037,27.248,-452.770344,-452.762591,-452.761647,-452.80359,9
26058,OC(C#N)C1=NC=CN1,4.5616,67.28,-0.2499,-0.0017,0.2482,0.102581,28.365,-432.907262,-432.899404,-432.89846,-432.940733,9
26059,OC(C#N)C1=NC=CO1,4.4763,63.54,-0.2713,-0.0296,0.2417,0.08994,27.268,-452.772319,-452.764605,-452.763661,-452.805558,9
26060,CC(C#C)C1=CNC=C1,1.9008,83.57,-0.204,0.046,0.25,0.147688,33.507,-364.816659,-364.807827,-364.806883,-364.850584,9
26061,CC(C#C)C1=CNC=N1,3.2479,79.4,-0.2219,0.0311,0.253,0.136421,32.082,-380.879503,-380.87093,-380.869986,-380.913127,9
26062,CC(C#C)C1=COC=C1,0.9347,79.07,-0.2232,0.0192,0.2424,0.135246,31.991,-384.683723,-384.675177,-384.674233,-384.717393,9
26063,CC(C#C)C1=COC=N1,0.8479,74.95,-0.2443,0.0019,0.2462,0.123927,30.709,-400.747642,-400.739299,-400.738355,-400.781103,9
26064,CC(C#N)C1=CNC=C1,4.2148,78.4,-0.2177,0.0323,0.25,0.137537,31.309,-380.92658,-380.918119,-380.917175,-380.960391,9
26065,CC(C#N)C1=CNC=N1,4.2886,74.26,-0.2368,0.0177,0.2545,0.126229,29.91,-396.988967,-396.980755,-396.979811,-397.022491,9
26066,CC(C#N)C1=COC=C1,4.037,73.98,-0.2375,0.0054,0.2428,0.125008,29.876,-400.792045,-400.783849,-400.782905,-400.825595,9
26067,CC(C#N)C1=COC=N1,2.8687,69.91,-0.26,-0.0119,0.2481,0.113638,28.62,-416.855447,-416.847444,-416.8465,-416.888814,9
26068,NC(C#C)C1=COC=N1,0.9237,72.04,-0.2434,-0.0034,0.24,0.113289,30.092,-416.787309,-416.779092,-416.778148,-416.820729,9
26069,NC(C#N)C1=CNC=C1,5.4505,74.95,-0.2223,0.0248,0.247,0.126677,30.837,-396.966217,-396.957843,-396.956898,-396.999941,9
26070,NC(C#N)C1=CNC=N1,5.6096,71.45,-0.2435,0.0101,0.2536,0.115625,29.28,-413.028768,-413.020733,-413.019789,-413.0621,9
26071,NC(C#N)C1=COC=C1,2.2582,70.59,-0.2365,0.0024,0.2388,0.114378,29.268,-416.833894,-416.82591,-416.824966,-416.867129,9
26072,NC(C#N)C1=COC=N1,3.7978,66.31,-0.2602,-0.0165,0.2437,0.102847,28.087,-432.894959,-432.887088,-432.886144,-432.928195,9
26073,OC(C#C)C1=CNC=C1,2.8372,76.12,-0.2094,0.031,0.2404,0.124305,32.081,-400.73812,-400.729613,-400.728669,-400.771726,9
26074,OC(C#C)C1=CNC=N1,3.7977,72.11,-0.2272,0.0274,0.2547,0.112822,30.793,-416.797655,-416.78931,-416.788366,-416.831238,9
26075,OC(C#C)C1=COC=C1,1.416,71.62,-0.2286,0.0112,0.2398,0.111802,30.601,-420.604449,-420.596214,-420.595269,-420.637858,9
26076,OC(C#C)C1=COC=N1,1.4997,67.72,-0.2496,-0.0017,0.2479,0.100269,29.457,-436.665412,-436.657276,-436.656332,-436.698857,9
26077,OC(C#N)C1=CNC=C1,5.0173,71.57,-0.2283,0.0135,0.2418,0.114052,29.949,-416.847129,-416.83897,-416.838026,-416.880696,9
26078,OC(C#N)C1=CNC=N1,7.0618,67.4,-0.2512,0.002,0.2532,0.102949,28.269,-432.907789,-432.899981,-432.899037,-432.941194,9
26079,OC(C#N)C1=COC=C1,2.9242,66.74,-0.2445,-0.0075,0.237,0.101479,28.515,-436.710316,-436.702446,-436.701502,-436.743604,9
26080,OC(C#N)C1=COC=N1,4.473,63.18,-0.2739,-0.0264,0.2475,0.090265,27.103,-452.772724,-452.765079,-452.764135,-452.80591,9
26081,CC(C#C)N1C=CC=C1,1.8773,83.92,-0.2029,0.0339,0.2368,0.147396,32.876,-364.809151,-364.800441,-364.799497,-364.843117,9
26082,CC(C#C)N1C=CN=C1,3.9242,79.18,-0.2226,0.0253,0.2479,0.136224,31.46,-380.868082,-380.859575,-380.858631,-380.901938,9
26083,CC(C#N)N1C=CC=C1,3.3881,78.94,-0.2176,0.0144,0.232,0.137002,30.897,-380.914679,-380.906288,-380.905344,-380.948598,9
26084,CC(C#N)N1C=CN=C1,4.629,74.26,-0.2377,0.0049,0.2425,0.125712,29.531,-396.972155,-396.963941,-396.962996,-397.006154,9
26085,CC(C)(C)c1ccc[nH]1,1.7465,88.64,-0.1941,0.0503,0.2444,0.194285,37.022,-367.262566,-367.25308,-367.252136,-367.296466,9
26086,CC(C)(C)c1ccco1,0.4029,84.78,-0.2123,0.0242,0.2365,0.181805,35.591,-387.134052,-387.124831,-387.123887,-387.167726,9
26087,CC(C)(C)c1cnc[nH]1,3.7068,84.06,-0.2144,0.0361,0.2505,0.183093,35.572,-383.322322,-383.313053,-383.312109,-383.356112,9
26088,CC(C)(C)c1cnco1,2.1021,80.3,-0.2351,0.0079,0.2431,0.170563,34.278,-403.194899,-403.185844,-403.1849,-403.228524,9
26089,CC(C)(C)c1[nH]ccn1,3.1996,84.51,-0.2131,0.0396,0.2527,0.18308,35.578,-383.32536,-383.316116,-383.315172,-383.359476,9
26090,CC(C)(C)c1ncco1,1.2984,80.39,-0.2357,0.0097,0.2454,0.170327,34.438,-403.197011,-403.187879,-403.186934,-403.231017,9
26091,CC(C)(c1ccc[nH]1)O,0.8118,81.66,-0.1986,0.043,0.2415,0.170823,35.607,-403.194501,-403.185346,-403.184402,-403.228109,9
26092,CC(C)(c1ccco1)O,1.1626,77.81,-0.2174,0.0188,0.2362,0.157968,34.492,-423.061925,-423.05289,-423.051946,-423.095542,9
26093,CC(C)(c1cnc[nH]1)O,2.5822,77.01,-0.2192,0.0298,0.249,0.159557,34.213,-419.253411,-419.244439,-419.243494,-419.286992,9
26094,CC(C)(c1cnco1)O,3.2465,73.51,-0.235,0.0073,0.2423,0.146448,33.388,-439.120814,-439.111814,-439.110869,-439.154634,9
26095,CC(C)(c1[nH]ccn1)O,2.3521,77.27,-0.2164,0.0351,0.2515,0.159372,34.371,-419.257096,-419.24808,-419.247136,-419.290727,9
26096,CC(C)(c1ncco1)O,1.4583,73.51,-0.24,0.0042,0.2443,0.146315,33.441,-439.12087,-439.111874,-439.11093,-439.154793,9
26097,CC(C)(C)c1cc[nH]c1,1.8448,88.19,-0.2,0.0507,0.2507,0.194213,37.121,-367.2608,-367.251305,-367.250361,-367.294738,9
26098,CC(C)(C)c1c[nH]cn1,3.3227,84.3,-0.2173,0.0356,0.2528,0.182991,35.687,-383.324409,-383.315179,-383.314235,-383.35801,9
26099,CC(C)(C)c1ccoc1,0.7983,83.69,-0.2188,0.0238,0.2425,0.181788,35.61,-387.129069,-387.119853,-387.118909,-387.162798,9
26100,CC(C)(C)c1cocn1,1.1199,79.78,-0.2393,0.0068,0.2461,0.170516,34.328,-403.19368,-403.184668,-403.183724,-403.227174,9
26101,CC(C)(c1cc[nH]c1)O,3.2912,81.16,-0.2064,0.0417,0.2481,0.170571,35.973,-403.190776,-403.18148,-403.180535,-403.22469,9
26102,CC(C)(c1c[nH]cn1)O,3.5357,77.15,-0.2207,0.0315,0.2522,0.159222,34.583,-419.253878,-419.244821,-419.243877,-419.287426,9
26103,CC(C)(c1ccoc1)O,0.7445,76.68,-0.2249,0.0162,0.2412,0.158115,34.471,-423.058155,-423.049133,-423.048189,-423.091904,9
26104,CC(C)(c1cocn1)O,0.9074,72.93,-0.238,0.0071,0.2452,0.14656,33.37,-439.122124,-439.113212,-439.112268,-439.155647,9
26105,CC(C)(C)n1cccc1,2.2673,88.05,-0.1966,0.0512,0.2477,0.194166,36.461,-367.256818,-367.247527,-367.246583,-367.290772,9
26106,CC(C)(C)n1ccnc1,4.2254,83.34,-0.2172,0.0376,0.2548,0.183041,35.044,-383.317464,-383.308379,-383.307435,-383.351191,9
26107,CC(=Nc1cnco1)N,4.9406,82.17,-0.1942,-0.0137,0.1805,0.125035,30.836,-434.113142,-434.104726,-434.103781,-434.146931,9
26108,CC(=Nc1ncco1)N,4.4619,81.32,-0.1983,-0.015,0.1833,0.12485,30.933,-434.113907,-434.10543,-434.104486,-434.148329,9
26109,Cc1cc[nH]c1C(C)C,1.5907,90.03,-0.1897,0.0533,0.2429,0.19394,37.249,-367.266442,-367.256353,-367.255409,-367.302198,9
26110,Cc1ccoc1C(C)C,0.6606,86.0,-0.2067,0.0283,0.2349,0.181644,35.743,-387.138252,-387.128535,-387.127591,-387.173183,9
26111,Cc1c([nH]cn1)C(C)C,3.4092,85.66,-0.2059,0.0396,0.2455,0.18275,35.819,-383.32918,-383.319384,-383.31844,-383.364432,9
26112,Cc1c(ocn1)C(C)C,1.8177,81.74,-0.2255,0.0126,0.2381,0.1704,34.439,-403.202234,-403.192738,-403.191793,-403.236952,9
26113,CC(C)c1c(cc[nH]1)N,1.7576,86.58,-0.1686,0.0551,0.2237,0.182894,37.23,-383.309824,-383.299788,-383.298844,-383.345977,9
26114,CC(C)c1c(cco1)N,1.5205,82.75,-0.1858,0.0308,0.2167,0.170837,35.509,-403.181632,-403.172109,-403.171165,-403.216201,9
26115,CC(C)c1c(nc[nH]1)N,2.8849,82.24,-0.1821,0.0384,0.2205,0.172029,35.541,-399.37634,-399.366699,-399.365754,-399.411238,9
26116,CC(C)c1c(nco1)N,1.795,78.62,-0.196,0.0134,0.2094,0.159615,34.205,-419.248749,-419.239408,-419.238464,-419.283293,9
26117,CC(C)c1c(cc[nH]1)O,1.2964,82.6,-0.1784,0.0505,0.2289,0.170427,36.323,-403.189037,-403.179237,-403.178293,-403.223973,9
26118,CC(C)c1c(cco1)O,1.6032,78.88,-0.1959,0.0248,0.2207,0.158053,34.719,-423.05914,-423.049643,-423.048698,-423.093847,9
26119,CC(C)c1c(nc[nH]1)O,2.6373,78.43,-0.1911,0.0337,0.2248,0.159805,34.375,-419.258117,-419.248885,-419.247941,-419.29241,9
26120,CC(C)c1c(nco1)O,0.5016,74.78,-0.2105,0.006,0.2165,0.147313,32.99,-439.128757,-439.119759,-439.118815,-439.162859,9
26121,CC([NH3+])C1=C([O-])C=CO1,3.8131,80.44,-0.2369,-0.0653,0.1716,0.142998,37.893,-439.10817,-439.096678,-439.095734,-439.146777,9
26122,CC(O)C1=C(C)C=CN1,0.9454,82.48,-0.1931,0.0407,0.2337,0.171275,35.359,-403.191341,-403.182003,-403.181059,-403.225589,9
26123,CC(O)C1=C(C)C=CO1,1.165,78.88,-0.2137,0.0158,0.2295,0.158338,34.394,-423.061194,-423.051893,-423.050949,-423.09572,9
26124,CC(O)C1=C(C)N=CN1,2.3827,77.98,-0.2105,0.0281,0.2387,0.15972,34.122,-419.253843,-419.244578,-419.243633,-419.28845,9
26125,CC(O)C1=C(C)N=CO1,1.6429,74.58,-0.2315,0.0037,0.2352,0.147162,33.015,-439.124402,-439.115379,-439.114434,-439.158718,9
26126,CC(O)C1=C(N)C=CN1,0.8216,79.49,-0.1772,0.0407,0.2179,0.160168,35.484,-419.235889,-419.226566,-419.225622,-419.270038,9
26127,CC(O)C1=C(N)C=CO1,1.7642,75.75,-0.1885,0.0209,0.2093,0.147962,33.81,-439.108569,-439.099702,-439.098758,-439.142084,9
26128,CC(O)C1=C(N)N=CN1,1.3896,75.13,-0.1883,0.0278,0.2162,0.149045,33.963,-435.302717,-435.293687,-435.292743,-435.336653,9
26129,CC(O)C1=C(N)N=CO1,1.926,71.6,-0.198,0.0064,0.2044,0.136671,32.538,-455.174592,-455.165918,-455.164974,-455.208041,9
26130,CC(O)C1=C(O)C=CN1,1.4865,75.34,-0.1852,0.0424,0.2277,0.147504,34.539,-439.116092,-439.106913,-439.105969,-439.150143,9
26131,CC(O)C1=C(O)C=CO1,2.8362,71.55,-0.2059,0.0142,0.2201,0.134604,33.442,-458.982852,-458.973659,-458.972715,-459.017218,9
26132,CC(O)C1=C(O)N=CN1,1.4609,71.06,-0.1987,0.0262,0.2249,0.136704,32.723,-455.185257,-455.176525,-455.175581,-455.218975,9
26133,CC(O)C1=C(O)N=CO1,1.7379,67.5,-0.2202,-0.0037,0.2165,0.12378,31.733,-475.0518,-475.043074,-475.04213,-475.085677,9
26134,Cc1cc[nH]c1N(C)C,2.117,87.06,-0.1932,0.0511,0.2443,0.182219,36.323,-383.297037,-383.287145,-383.286201,-383.332098,9
26135,Cc1ccoc1N(C)C,0.1892,83.09,-0.2094,0.0264,0.2358,0.169993,34.781,-403.170626,-403.161053,-403.160108,-403.205452,9
26136,Cc1c(ocn1)N(C)C,2.1166,78.85,-0.2289,0.011,0.2399,0.15867,33.548,-419.233868,-419.224469,-419.223525,-419.268566,9
26137,CN(C)c1c(cco1)N,1.1718,79.97,-0.187,0.03,0.217,0.159408,34.406,-419.215737,-419.206449,-419.205505,-419.249842,9
26138,CN(C)c1c(nco1)N,2.098,75.93,-0.1961,0.0143,0.2104,0.148046,33.246,-435.28178,-435.27264,-435.271696,-435.315853,9
26139,CN(C)c1c(cc[nH]1)O,3.3571,79.49,-0.1824,0.0483,0.2307,0.159237,34.86,-419.220986,-419.211643,-419.210699,-419.255024,9
26140,CN(C)c1c(cco1)O,1.4333,75.79,-0.1998,0.024,0.2238,0.147156,33.114,-439.093817,-439.084873,-439.083929,-439.127581,9
26141,CN(C)c1c(nc[nH]1)O,3.1228,75.63,-0.1949,0.0319,0.2268,0.147881,33.453,-435.28518,-435.276021,-435.275076,-435.319527,9
26142,CN(C)c1c(nco1)O,0.9987,72.1,-0.2138,0.0056,0.2195,0.135527,32.096,-455.158619,-455.149696,-455.148751,-455.192732,9
26143,Cc1c(cc[nH]1)C(C)C,1.9379,90.02,-0.1904,0.0498,0.2402,0.19397,37.214,-367.266714,-367.256681,-367.255737,-367.30215,9
26144,Cc1c(nc[nH]1)C(C)C,3.5624,85.99,-0.2071,0.0363,0.2434,0.182841,35.77,-383.330311,-383.320581,-383.319637,-383.365175,9
26145,Cc1c(cco1)C(C)C,0.6589,85.7,-0.207,0.0264,0.2334,0.181529,35.748,-387.137793,-387.128073,-387.127129,-387.172835,9
26146,Cc1c(nco1)C(C)C,1.6974,81.73,-0.2263,0.0107,0.237,0.170398,34.413,-403.202563,-403.193103,-403.192159,-403.237146,9
26147,CC(C)c1cc[nH]c1N,1.1508,85.49,-0.1922,0.0544,0.2466,0.183045,36.804,-383.312182,-383.302183,-383.301239,-383.348172,9
26148,CC(C)c1ccoc1N,1.5072,82.26,-0.1801,0.0399,0.22,0.170567,35.641,-403.183424,-403.173816,-403.172872,-403.218406,9
26149,CC(C)c1c(ocn1)N,2.5122,78.54,-0.1981,0.0211,0.2193,0.159347,34.3,-419.247213,-419.237848,-419.236904,-419.281714,9
26150,CC(C)c1cc[nH]c1O,0.8245,81.78,-0.1776,0.0557,0.2333,0.170325,36.269,-403.190139,-403.180411,-403.179467,-403.224903,9
26151,CC(C)c1c([nH]cn1)O,2.5282,78.05,-0.1946,0.0451,0.2397,0.159223,34.728,-419.251906,-419.242507,-419.241563,-419.286259,9
26152,CC([NH3+])C1=C([O-])OC=C1,2.6183,81.62,-0.2237,-0.0594,0.1643,0.143746,37.444,-439.127337,-439.116337,-439.115393,-439.164476,9
26153,CC([NH3+])C1=C([O-])OC=N1,1.0046,77.47,-0.2483,-0.0688,0.1795,0.132473,36.125,-455.191844,-455.181095,-455.180151,-455.228662,9
26154,CC(O)C1=C(C)NC=C1,2.5574,82.65,-0.1949,0.0401,0.2349,0.17093,35.776,-403.193003,-403.18349,-403.182546,-403.22729,9
26155,CC(O)C1=C(C)NC=N1,4.9068,78.42,-0.2175,0.0254,0.2429,0.159593,34.238,-419.257196,-419.247838,-419.246894,-419.292118,9
26156,CC(O)C1=C(C)OC=C1,1.0674,78.38,-0.2115,0.0168,0.2283,0.15842,34.327,-423.062407,-423.053191,-423.052247,-423.096619,9
26157,CC(O)C1=C(C)OC=N1,2.3736,74.33,-0.2367,0.0006,0.2373,0.147076,32.989,-439.12794,-439.118829,-439.117884,-439.162312,9
26158,CC(O)C1=C(N)NC=C1,1.5754,78.96,-0.1786,0.05,0.2286,0.160437,35.126,-419.240936,-419.231824,-419.230879,-419.274525,9
26159,CC(O)C1=C(N)NC=N1,3.5423,75.18,-0.1878,0.0411,0.2289,0.149096,33.831,-435.302107,-435.293197,-435.292252,-435.33567,9
26160,CC(O)C1=C(N)OC=C1,1.5307,75.14,-0.1812,0.0352,0.2165,0.14787,33.88,-439.11278,-439.103956,-439.103011,-439.146129,9
26161,CC(O)C1=C(N)OC=N1,2.1753,71.33,-0.1978,0.0186,0.2164,0.136469,32.609,-455.175529,-455.166857,-455.165912,-455.208931,9
26162,CC(O)C1=C(O)NC=C1,1.2597,74.53,-0.1778,0.0587,0.2365,0.148337,33.583,-439.123444,-439.114788,-439.113844,-439.156584,9
26163,CC(O)C1=C(O)NC=N1,1.8356,70.65,-0.1939,0.0433,0.2373,0.13702,32.184,-455.184414,-455.175964,-455.17502,-455.21753,9
26164,Cc1c(cc[nH]1)N(C)C,1.6217,87.01,-0.1926,0.0489,0.2414,0.182436,36.146,-383.296674,-383.286895,-383.285951,-383.331736,9
26165,Cc1c(nc[nH]1)N(C)C,3.084,82.83,-0.208,0.0351,0.2432,0.171374,34.681,-399.361772,-399.352251,-399.351307,-399.396579,9
26166,Cc1c(cco1)N(C)C,0.8036,82.78,-0.2097,0.0248,0.2345,0.169939,34.705,-403.166592,-403.157079,-403.156135,-403.201566,9
26167,Cc1c(nco1)N(C)C,1.0805,78.66,-0.221,0.0092,0.2303,0.15878,33.412,-419.233074,-419.223753,-419.222809,-419.267804,9
26168,CN(C)c1c([nH]cn1)N,2.9282,79.21,-0.1908,0.0423,0.233,0.160714,34.281,-415.406655,-415.397383,-415.396439,-415.44077,9
26169,CN(C)c1ccoc1N,1.3641,79.44,-0.1816,0.0382,0.2198,0.159237,34.433,-419.213871,-419.204614,-419.20367,-419.24802,9
26170,CN(C)c1c(ocn1)N,1.9736,75.56,-0.1989,0.0202,0.2191,0.148027,33.132,-435.279326,-435.27025,-435.269306,-435.313356,9
26171,CN(C)c1cc[nH]c1O,0.218,78.78,-0.1777,0.0618,0.2395,0.159473,34.643,-419.222558,-419.213361,-419.212417,-419.256393,9
26172,CN(C)c1c([nH]cn1)O,3.1189,76.19,-0.1683,0.0402,0.2085,0.147706,33.854,-435.280721,-435.271427,-435.270483,-435.315122,9
26173,CN(C)c1ccoc1O,2.2725,74.71,-0.1948,0.0353,0.2301,0.147117,33.032,-439.091826,-439.082957,-439.082013,-439.125504,9
26174,Cc1cc([nH]c1)C(C)C,1.5995,90.99,-0.1898,0.0538,0.2436,0.194003,37.269,-367.267715,-367.25767,-367.256726,-367.302946,9
26175,Cc1cc(oc1)C(C)C,0.5998,86.86,-0.2071,0.0291,0.2362,0.181636,35.773,-387.13942,-387.129704,-387.12876,-387.174242,9
26176,CC(C)c1cc(c[nH]1)N,1.6646,87.29,-0.1691,0.0563,0.2254,0.183051,37.303,-383.31098,-383.30105,-383.300106,-383.345864,9
26177,CC(C)c1cc(co1)N,1.4804,83.26,-0.1873,0.0331,0.2205,0.170822,35.651,-403.183061,-403.173544,-403.172599,-403.217492,9
26178,CC(C)c1cc(c[nH]1)O,1.8836,82.76,-0.1796,0.051,0.2306,0.170532,36.309,-403.188911,-403.179202,-403.178257,-403.223603,9
26179,CC(C)c1cc(co1)O,1.9673,78.88,-0.1984,0.0264,0.2248,0.158152,34.718,-423.059514,-423.050129,-423.049184,-423.093911,9
26180,Cc1c[nH]c(n1)C(C)C,3.0288,86.48,-0.2057,0.0414,0.2471,0.182669,35.957,-383.33257,-383.322779,-383.321835,-383.36791,9
26181,Cc1coc(n1)C(C)C,1.0425,82.3,-0.2264,0.0153,0.2417,0.170254,34.599,-403.20503,-403.195495,-403.194551,-403.239935,9
26182,CC(C)c1[nH]cc(n1)N,2.7191,83.02,-0.1779,0.0428,0.2207,0.171875,35.85,-399.379662,-399.370036,-399.369092,-399.415021,9
26183,CC(C)c1nc(co1)N,1.3012,78.9,-0.1965,0.0186,0.2151,0.159491,34.468,-419.252117,-419.242787,-419.241842,-419.286676,9
26184,CC(C)c1[nH]cc(n1)O,2.8443,78.58,-0.1918,0.0361,0.2278,0.159715,34.494,-419.260632,-419.251402,-419.250458,-419.295526,9
26185,CC(C)c1nc(co1)O,1.198,74.62,-0.2126,0.0101,0.2227,0.147223,33.129,-439.131419,-439.122428,-439.121484,-439.165714,9
26186,CC([NH3+])C1=CC([O-])=CO1,7.8499,95.7,-0.1827,-0.1038,0.0789,0.141326,38.397,-439.058129,-439.046411,-439.045467,-439.098896,9
26187,CC(N)C1=NC(O)=CO1,0.2978,71.25,-0.2146,0.004,0.2186,0.136559,32.571,-455.174612,-455.165787,-455.164843,-455.208722,9
26188,CC(O)C1=CC(C)=CN1,0.6962,83.61,-0.196,0.0403,0.2363,0.170809,35.69,-403.195185,-403.18559,-403.184646,-403.229867,9
26189,CC(O)C1=CC(C)=CO1,1.6935,79.36,-0.2169,0.0177,0.2346,0.158133,34.524,-423.063057,-423.053603,-423.052659,-423.097722,9
26190,CC(O)C1=CC(N)=CN1,0.7062,80.07,-0.1738,0.0423,0.2161,0.159903,35.677,-419.238513,-419.229068,-419.228123,-419.272736,9
26191,CC(O)C1=CC(N)=CO1,1.9386,75.85,-0.1955,0.0213,0.2168,0.14735,34.389,-439.106905,-439.097674,-439.09673,-439.141109,9
26192,CC(O)C1=CC(O)=CN1,1.3888,75.62,-0.1847,0.0374,0.2222,0.14737,34.678,-439.116309,-439.107089,-439.106144,-439.150324,9
26193,CC(O)C1=NC(C)=CN1,3.9302,79.12,-0.2181,0.0287,0.2468,0.159324,34.374,-419.260044,-419.250691,-419.249747,-419.294738,9
26194,CC(O)C1=NC(C)=CO1,2.3374,74.84,-0.2349,0.0048,0.2397,0.146667,33.382,-439.127151,-439.117888,-439.116944,-439.161763,9
26195,CC(O)C1=NC(N)=CN1,2.4874,75.77,-0.1817,0.0338,0.2155,0.148661,34.315,-435.307098,-435.297954,-435.297009,-435.340991,9
26196,CC(O)C1=NC(N)=CO1,2.0176,71.51,-0.2039,0.0079,0.2118,0.135936,33.244,-455.174477,-455.165436,-455.164492,-455.208687,9
26197,CC(O)C1=NC(O)=CN1,2.7538,71.32,-0.2039,0.0234,0.2272,0.136173,33.093,-455.187028,-455.178137,-455.177193,-455.221385,9
26198,CC(O)C1=NC(O)=CO1,1.2776,67.29,-0.2207,-0.0009,0.2198,0.12362,31.91,-475.053414,-475.044694,-475.04375,-475.087428,9
26199,Cc1cc([nH]c1)N(C)C,1.6175,88.42,-0.172,0.0575,0.2295,0.182424,36.396,-383.298946,-383.289071,-383.288127,-383.333819,9
26200,Cc1cc(oc1)N(C)C,1.1972,85.3,-0.1739,0.0435,0.2174,0.17011,35.098,-403.173506,-403.163877,-403.162933,-403.208023,9
26201,CN(C)c1cc(c[nH]1)N,1.428,84.85,-0.1586,0.0589,0.2175,0.171475,36.414,-399.34228,-399.332505,-399.33156,-399.376864,9
26202,CN(C)c1cc(co1)N,1.8411,81.58,-0.1647,0.0498,0.2145,0.159243,35.04,-419.217435,-419.207956,-419.207012,-419.25163,9
26203,CN(C)c1cc(c[nH]1)O,2.201,80.23,-0.1667,0.0544,0.2211,0.158829,35.508,-419.220193,-419.210567,-419.209623,-419.254753,9
26204,CN(C)c1cc(co1)O,2.7082,77.19,-0.1712,0.0442,0.2155,0.146521,34.169,-439.094125,-439.08473,-439.083786,-439.128371,9
26205,Cc1c[nH]c(n1)N(C)C,3.3173,84.74,-0.1744,0.0608,0.2352,0.170934,35.518,-399.36871,-399.358846,-399.357901,-399.403523,9
26206,Cc1coc(n1)N(C)C,1.4583,81.0,-0.1885,0.039,0.2274,0.158788,33.98,-419.245045,-419.235453,-419.234509,-419.279682,9
26207,CN(C)c1nc(co1)N,1.636,77.39,-0.1732,0.0454,0.2187,0.147999,33.902,-435.292342,-435.282919,-435.281975,-435.326614,9
26208,CN(C)c1[nH]cc(n1)O,3.5783,76.64,-0.1678,0.0585,0.2263,0.147852,34.214,-435.296717,-435.287315,-435.286371,-435.330894,9
26209,CN(C)c1nc(co1)O,2.5043,73.06,-0.1834,0.0388,0.2222,0.135701,32.622,-455.17198,-455.162861,-455.161917,-455.20604,9
26210,CC(C)c1ccn(c1)C,2.0295,90.9,-0.1973,0.0472,0.2445,0.194113,36.547,-367.257984,-367.248059,-367.247114,-367.293255,9
26211,CC(C)c1cn(cn1)C,3.5344,86.23,-0.2131,0.0357,0.2489,0.182971,35.152,-383.321255,-383.311608,-383.310664,-383.356275,9
26212,CC(O)C1=CN(C)C=C1,3.3427,83.53,-0.2069,0.0361,0.243,0.170344,35.541,-403.183091,-403.173198,-403.172253,-403.218768,9
26213,CC(O)C1=CN(C)C=N1,5.1141,78.97,-0.2236,0.0239,0.2475,0.15967,33.714,-419.248165,-419.238819,-419.237875,-419.283219,9
26214,Cn1ccc(c1)N(C)C,1.4769,88.98,-0.1657,0.0523,0.218,0.182453,35.809,-383.28884,-383.278951,-383.278007,-383.324391,9
26215,Cn1cc(nc1)N(C)C,2.9992,85.14,-0.1716,0.0398,0.2114,0.171406,34.503,-399.356461,-399.346849,-399.345905,-399.391076,9
26216,Cc1ccc([nH]1)C(C)C,1.8254,91.35,-0.1853,0.0485,0.2338,0.194113,37.066,-367.269441,-367.259504,-367.25856,-367.304491,9
26217,Cc1ccc(o1)C(C)C,0.1637,87.23,-0.2016,0.0275,0.2292,0.181557,35.711,-387.143354,-387.133658,-387.132714,-387.178205,9
26218,CC(C)c1ccc([nH]1)N,1.4186,87.2,-0.1763,0.0539,0.2301,0.183228,36.77,-383.313721,-383.303899,-383.302955,-383.348642,9
26219,CC(C)c1ccc(o1)N,1.4063,83.95,-0.177,0.0421,0.2191,0.17064,35.619,-403.189087,-403.179529,-403.178585,-403.223612,9
26220,CC(C)c1ccc([nH]1)O,0.819,82.78,-0.1743,0.0608,0.2351,0.170604,36.094,-403.192389,-403.182801,-403.181856,-403.226848,9
26221,Cc1ncc(o1)C(C)C,1.7865,82.59,-0.2236,0.0137,0.2373,0.170289,34.463,-403.206509,-403.196983,-403.196039,-403.241314,9
26222,CC(C)c1cnc(o1)N,1.9745,79.14,-0.1991,0.0328,0.2319,0.159756,34.184,-419.257174,-419.247988,-419.247044,-419.29125,9
26223,CC(C)c1cnc([nH]1)O,2.2896,78.06,-0.1961,0.0504,0.2465,0.159961,34.223,-419.262035,-419.252931,-419.251987,-419.296011,9
26224,CC(C)c1cnc(o1)O,0.7571,74.56,-0.2155,0.0273,0.2428,0.14763,32.663,-439.134909,-439.126092,-439.125148,-439.168727,9
26225,Cc1cnc(o1)C(C)C,1.7088,82.78,-0.2235,0.0133,0.2367,0.170288,34.462,-403.206618,-403.197113,-403.196168,-403.24154,9
26226,CC(C)c1ncc(o1)N,2.5608,79.63,-0.1956,0.0256,0.2212,0.159334,34.37,-419.25155,-419.242188,-419.241244,-419.286109,9
26227,CC(C)c1[nH]c(cn1)O,2.4865,78.49,-0.193,0.0487,0.2417,0.159309,34.721,-419.253353,-419.243945,-419.243001,-419.288065,9
26228,CC([NH3+])C1=CC=C([O-])O1,3.1696,85.56,-0.2386,-0.0705,0.168,0.143394,37.617,-439.13415,-439.122885,-439.121941,-439.17221,9
26229,CC([NH3+])C1=CN=C([O-])O1,7.3796,81.71,-0.2495,-0.0809,0.1686,0.131418,36.565,-455.186026,-455.17459,-455.173646,-455.226661,9
26230,CC(O)C1=CC=C(C)N1,0.8493,84.22,-0.1921,0.0379,0.23,0.170822,35.598,-403.197368,-403.187796,-403.186852,-403.23203,9
26231,CC(O)C1=CC=C(C)O1,1.8517,79.77,-0.2115,0.0165,0.228,0.158025,34.488,-423.067098,-423.057648,-423.056704,-423.101782,9
26232,CC(O)C1=CC=C(N)N1,1.2751,80.56,-0.1781,0.0436,0.2217,0.160014,35.351,-419.241859,-419.232485,-419.231541,-419.276028,9
26233,CC(O)C1=CC=C(N)O1,2.3786,76.64,-0.1858,0.0306,0.2164,0.147069,34.443,-439.113164,-439.103827,-439.102883,-439.14757,9
26234,CC(O)C1=CC=C(O)N1,1.4072,75.86,-0.1817,0.0458,0.2275,0.147388,34.575,-439.120317,-439.111142,-439.110198,-439.154286,9
26235,CC(O)C1=CN=C(C)N1,2.1593,79.36,-0.2121,0.027,0.2391,0.15953,34.286,-419.258963,-419.249564,-419.24862,-419.293684,9
26236,CC(O)C1=CN=C(C)O1,1.9671,75.18,-0.2335,0.0032,0.2367,0.146693,33.259,-439.129422,-439.120135,-439.11919,-439.164083,9
26237,CC(O)C1=CN=C(N)O1,2.3345,71.83,-0.208,0.0216,0.2296,0.136143,33.02,-455.180456,-455.171495,-455.170551,-455.214404,9
26238,CC(O)C1=CN=C(O)N1,0.9132,71.01,-0.2039,0.0354,0.2394,0.136706,32.734,-455.189162,-455.180434,-455.17949,-455.22276,9
26239,CC(O)C1=NC=C(C)N1,4.4767,79.44,-0.2172,0.0261,0.2432,0.159506,34.19,-419.259584,-419.250266,-419.249322,-419.294141,9
26240,CC(O)C1=NC=C(C)O1,3.2399,75.49,-0.2354,0.0019,0.2373,0.146689,33.181,-439.131486,-439.122239,-439.121295,-439.166067,9
26241,CC(O)C1=NC=C(N)N1,3.0557,76.0,-0.2004,0.0322,0.2326,0.14864,34.061,-435.301469,-435.292164,-435.29122,-435.33688,9
26242,CC(O)C1=NC=C(N)O1,2.5093,72.97,-0.2029,0.013,0.2159,0.135903,33.065,-455.174752,-455.165691,-455.164747,-455.20926,9
26243,CC(O)C1=NC=C(O)N1,1.9868,71.42,-0.1978,0.0358,0.2336,0.136105,33.186,-455.180564,-455.171622,-455.170678,-455.214382,9
26244,Cc1ccc([nH]1)N(C)C,1.6589,89.15,-0.1693,0.0535,0.2228,0.182474,36.227,-383.300797,-383.290964,-383.29002,-383.335654,9
26245,Cc1ccc(o1)N(C)C,0.9384,86.2,-0.1705,0.0403,0.2108,0.170142,34.906,-403.176838,-403.167277,-403.166333,-403.211259,9
26246,CN(C)c1ccc(o1)N,1.6209,81.22,-0.1785,0.0401,0.2186,0.158808,34.76,-419.220299,-419.210801,-419.209857,-419.25494,9
26247,CN(C)c1ccc([nH]1)O,0.4502,80.25,-0.1627,0.0658,0.2285,0.158939,35.244,-419.223086,-419.213585,-419.212641,-419.25747,9
26248,Cc1ncc(o1)N(C)C,2.5999,81.62,-0.1869,0.0256,0.2125,0.158756,33.731,-419.239625,-419.230192,-419.229248,-419.274077,9
26249,CN(C)c1cnc(o1)N,2.4173,76.51,-0.2011,0.0308,0.2319,0.147915,33.36,-435.288336,-435.279193,-435.278249,-435.322523,9
26250,CN(C)c1cnc([nH]1)O,2.3495,75.67,-0.1792,0.0573,0.2364,0.148325,33.408,-435.292401,-435.283386,-435.282442,-435.326245,9
26251,CN(C)c1cnc(o1)O,0.9843,72.01,-0.2182,0.0247,0.2429,0.135796,31.827,-455.166397,-455.157616,-455.156672,-455.200339,9
26252,Cc1cnc(o1)N(C)C,1.8504,81.78,-0.1856,0.0357,0.2213,0.158921,33.754,-419.245762,-419.236201,-419.235256,-419.280387,9
26253,CN(C)c1ncc(o1)N,2.8909,77.67,-0.1872,0.0344,0.2216,0.14793,33.484,-435.290099,-435.28069,-435.279745,-435.324504,9
26254,CN(C)c1[nH]c(cn1)O,2.3245,76.28,-0.1685,0.0625,0.231,0.147599,34.162,-435.287811,-435.278267,-435.277323,-435.32403,9
26255,CC(C)c1cccn1C,2.0115,89.59,-0.1911,0.0487,0.2398,0.19434,36.387,-367.257426,-367.247634,-367.24669,-367.292277,9
26256,CC(C)c1cncn1C,3.9818,84.83,-0.2106,0.0362,0.2467,0.183317,34.948,-383.318111,-383.308588,-383.307644,-383.352611,9
26257,CC(C)c1nccn1C,3.5992,85.04,-0.2097,0.0364,0.246,0.182914,35.173,-383.320765,-383.310999,-383.310055,-383.356407,9
26258,CC(O)C1=CC=CN1C,0.7157,82.76,-0.201,0.0328,0.2339,0.171333,34.929,-403.186038,-403.17676,-403.175816,-403.219888,9
26259,CC(O)C1=CN=CN1C,2.4068,77.89,-0.2207,0.022,0.2427,0.160151,33.551,-419.246258,-419.237152,-419.236207,-419.280094,9
26260,CC(O)C1=NC=CN1C,2.4136,78.18,-0.2175,0.021,0.2386,0.159915,33.722,-419.248007,-419.238829,-419.237884,-419.282071,9
26261,Cn1cccc1N(C)C,1.6691,87.18,-0.1823,0.0507,0.233,0.182752,35.442,-383.29061,-383.280987,-383.280043,-383.325161,9
26262,Cn1ccnc1N(C)C,3.1005,82.62,-0.1942,0.0413,0.2355,0.171777,34.116,-399.355636,-399.34627,-399.345325,-399.389769,9
26263,CC(C)c1ccccc1,0.2793,92.54,-0.2366,0.0036,0.2402,0.18424,33.58,-350.034714,-350.026016,-350.025072,-350.068341,9
26264,CC(C)c1ccncc1,2.6286,87.75,-0.248,-0.0173,0.2308,0.172758,32.44,-366.083297,-366.074722,-366.073778,-366.116966,9
26265,CC(C)c1cccnc1,2.2992,88.07,-0.2465,-0.018,0.2285,0.172734,32.471,-366.082196,-366.073624,-366.07268,-366.115807,9
26266,CC(C)c1cnccn1,0.6852,84.42,-0.2422,-0.044,0.1982,0.160663,31.638,-382.129096,-382.120564,-382.11962,-382.163145,9
26267,CC(C)c1cncnc1,2.7824,83.17,-0.2465,-0.0372,0.2093,0.161035,31.507,-382.132985,-382.124499,-382.123555,-382.166611,9
26268,CC(C)c1ccccn1,1.7009,88.43,-0.2462,-0.0174,0.2288,0.172497,32.594,-366.084926,-366.076293,-366.075349,-366.118987,9
26269,CC(C)c1ncccn1,1.637,84.0,-0.2447,-0.0362,0.2084,0.160864,31.595,-382.138304,-382.129816,-382.128872,-382.172091,9
26270,CC(C)c1cnccn1,0.6852,84.42,-0.2422,-0.044,0.1982,0.160663,31.638,-382.129096,-382.120564,-382.11962,-382.163145,9
26271,CC(C)c1ccncn1,2.488,83.3,-0.2467,-0.033,0.2137,0.160904,31.565,-382.136465,-382.127919,-382.126975,-382.17072,9
26272,CC(C)c1ncncn1,0.8432,78.72,-0.2659,-0.0479,0.218,0.149307,30.593,-398.19249,-398.184073,-398.183128,-398.226398,9
26273,CC(O)C1=CC=CC=C1,1.3711,84.95,-0.2401,-0.0002,0.2399,0.160836,32.268,-385.959275,-385.950902,-385.949958,-385.992855,9
26274,CC(O)C1=CC=NC=C1,3.6685,80.66,-0.2472,-0.0179,0.2293,0.149148,31.212,-402.007909,-401.999617,-401.998673,-402.041258,9
26275,CC(O)C1=CN=CC=C1,2.8514,80.48,-0.2464,-0.0236,0.2228,0.149286,31.177,-402.006205,-401.997963,-401.997019,-402.03972,9
26276,CC(O)C1=CN=CC=N1,1.5224,77.38,-0.2567,-0.0575,0.1992,0.137389,29.994,-418.057376,-418.049354,-418.048409,-418.090653,9
26277,CC(O)C1=CN=CN=C1,2.6617,75.64,-0.249,-0.0399,0.2091,0.137585,30.211,-418.056486,-418.048333,-418.047389,-418.09011,9
26278,CC(O)C1=NC=CC=C1,3.5137,81.33,-0.2465,-0.031,0.2155,0.149385,30.808,-402.014757,-402.006705,-402.00576,-402.047828,9
26279,CC(O)C1=NC=CC=N1,3.7615,76.88,-0.2521,-0.0499,0.2022,0.137463,30.068,-418.066076,-418.05803,-418.057086,-418.099289,9
26280,CC(O)C1=NC=CN=C1,1.5224,77.38,-0.2567,-0.0575,0.1992,0.137389,29.994,-418.057376,-418.049354,-418.048409,-418.090653,9
26281,CC(O)C1=NC=NC=C1,2.2722,76.39,-0.2601,-0.0456,0.2145,0.137654,29.877,-418.065089,-418.057094,-418.05615,-418.098256,9
26282,CC(O)C1=NC=NC=N1,1.3513,71.76,-0.2658,-0.0617,0.2042,0.125737,29.171,-434.119068,-434.111048,-434.110104,-434.152459,9
26283,CN(C)c1ccccc1,1.8967,92.75,-0.1842,0.0128,0.197,0.172944,32.806,-366.069575,-366.060859,-366.059915,-366.103239,9
26284,CN(C)c1cccnc1,3.5315,88.52,-0.1956,-0.0087,0.1869,0.161382,31.698,-382.117255,-382.108674,-382.10773,-382.15085,9
26285,CN(C)c1cnccn1,2.3715,85.59,-0.2054,-0.0315,0.1739,0.149331,30.892,-398.173595,-398.164974,-398.16403,-398.207534,9
26286,CN(C)c1cncnc1,4.3836,83.85,-0.2083,-0.0278,0.1805,0.149671,30.739,-398.167952,-398.159464,-398.15852,-398.201494,9
26287,CN(C)c1ccccn1,1.7615,89.36,-0.194,-0.007,0.187,0.161195,31.844,-382.128968,-382.120266,-382.119321,-382.16283,9
26288,CN(C)c1ncccn1,0.1896,85.91,-0.2057,-0.0238,0.1819,0.149385,30.916,-398.189283,-398.180548,-398.179604,-398.223789,9
26289,CN(C)c1cnccn1,2.3714,85.59,-0.2054,-0.0315,0.1739,0.149331,30.892,-398.173595,-398.164974,-398.164029,-398.207535,9
26290,CN(C)c1ccncn1,3.9678,84.04,-0.2165,-0.0148,0.2017,0.149744,30.777,-398.185207,-398.176539,-398.175595,-398.219466,9
26291,CN(C)c1ncncn1,2.8326,80.07,-0.2318,-0.032,0.1998,0.138329,29.709,-414.248458,-414.239993,-414.239049,-414.282143,9
26292,CC(C)C1=CNC(=N)O1,3.4342,80.19,-0.1871,0.0358,0.2229,0.158787,34.633,-419.244937,-419.235498,-419.234554,-419.279562,9
26293,CC(C)c1c[nH]c(=O)[nH]1,4.0799,78.37,-0.1882,0.0458,0.2339,0.159685,34.631,-419.279755,-419.270429,-419.269484,-419.313999,9
26294,CC(C)c1c[nH]c(=O)o1,4.6207,74.84,-0.211,0.0291,0.2401,0.147307,33.083,-439.154191,-439.14521,-439.144266,-439.188158,9
26295,CC(C)C1=COC(=N)N1,3.8532,79.49,-0.1881,0.036,0.2241,0.158861,34.637,-419.242463,-419.233078,-419.232134,-419.276897,9
26296,CC(C)C1=COC(=N)O1,3.8223,75.65,-0.2161,0.0224,0.2385,0.146889,32.67,-439.115711,-439.106898,-439.105954,-439.149529,9
26297,CC(C)c1coc(=O)[nH]1,5.2946,74.07,-0.2124,0.0289,0.2413,0.147328,33.069,-439.15141,-439.142425,-439.141481,-439.185427,9
26298,CC(C)c1coc(=O)o1,4.8933,70.53,-0.2394,0.0145,0.2539,0.135061,31.408,-459.02466,-459.016069,-459.015125,-459.058346,9
26299,CC(O)C1=CNC(=N)O1,2.3884,72.85,-0.1961,0.0231,0.2193,0.135313,33.337,-455.168303,-455.15919,-455.158246,-455.20256,9
26300,CC(O)C1=CNC(=O)N1,4.3265,71.22,-0.1955,0.0264,0.2219,0.136486,33.062,-455.205572,-455.19671,-455.195765,-455.239317,9
26301,CC(O)C1=CNC(=O)O1,3.7765,67.52,-0.2204,0.0168,0.2372,0.123794,31.778,-475.077494,-475.068804,-475.067859,-475.111276,9
26302,CC(O)C1=COC(=N)N1,3.7958,72.31,-0.1951,0.0177,0.2128,0.135763,32.969,-455.167546,-455.158737,-455.157793,-455.201246,9
26303,CC(O)C1=COC(=N)O1,2.8143,68.3,-0.225,0.0102,0.2352,0.12331400000000001,31.403,-475.038324,-475.029782,-475.028837,-475.071969,9
26304,CC(O)C1=COC(=O)N1,4.8494,66.86,-0.2194,0.0119,0.2314,0.124066,31.541,-475.076583,-475.068051,-475.067107,-475.110122,9
26305,CC(O)C1=COC(=O)O1,3.7197,63.27,-0.2486,0.0023,0.251,0.111481,30.141,-494.946825,-494.938505,-494.937561,-494.980335,9
26306,CN(C)C1=CNC(=N)O1,3.1637,77.33,-0.1886,0.0326,0.2212,0.147048,33.743,-435.275941,-435.266563,-435.265619,-435.310678,9
26307,CN(C)c1c[nH]c(=O)[nH]1,4.5399,75.96,-0.1766,0.0544,0.231,0.148148,33.807,-435.310411,-435.301222,-435.300277,-435.344301,9
26308,CN(C)c1c[nH]c(=O)o1,5.0514,72.85,-0.1852,0.046,0.2312,0.135603,32.545,-455.187134,-455.178108,-455.177164,-455.221022,9
26309,CN(C)C1=COC(=N)O1,3.5983,72.86,-0.2177,0.0188,0.2365,0.135056,31.844,-455.146386,-455.137582,-455.136637,-455.180508,9
26310,CN(C)c1coc(=O)[nH]1,5.8444,71.71,-0.1973,0.0407,0.238,0.135892,32.215,-455.182487,-455.173677,-455.172732,-455.216089,9
26311,CN(C)c1coc(=O)o1,5.6958,68.54,-0.2079,0.0343,0.2423,0.123507,30.774,-475.058065,-475.049509,-475.048564,-475.091553,9
26312,Cc1cc(c[nH]1)C(C)C,1.8294,90.81,-0.1905,0.051,0.2415,0.194066,37.176,-367.267454,-367.257488,-367.256544,-367.30255,9
26313,Cc1[nH]cc(n1)C(C)C,3.195,86.42,-0.2071,0.0386,0.2457,0.182622,35.913,-383.333188,-383.323425,-383.322481,-383.368246,9
26314,CC(C)c1cc([nH]c1)N,1.6594,86.63,-0.1799,0.0575,0.2374,0.183179,36.91,-383.311873,-383.302045,-383.301101,-383.346729,9
26315,CC(C)c1cc([nH]c1)O,0.982,81.96,-0.1792,0.0647,0.2439,0.17053,36.248,-403.190677,-403.181065,-403.180121,-403.225123,9
26316,CC(C)c1c[nH]c(n1)O,1.8781,77.78,-0.199,0.0543,0.2533,0.159783,34.422,-419.263522,-419.254419,-419.253475,-419.297378,9
26317,Cc1cc(co1)C(C)C,0.6765,86.43,-0.2075,0.0278,0.2353,0.181675,35.681,-387.13848,-387.12885,-387.127906,-387.173203,9
26318,Cc1nc(co1)C(C)C,0.9065,82.03,-0.2275,0.0137,0.2412,0.170223,34.539,-403.205034,-403.195554,-403.19461,-403.239702,9
26319,CC(C)c1cc(oc1)N,1.582,82.84,-0.1815,0.0434,0.2249,0.170717,35.687,-403.184892,-403.175396,-403.174452,-403.219249,9
26320,CC(C)c1coc(n1)N,1.5856,78.36,-0.203,0.0342,0.2372,0.159666,34.339,-419.25635,-419.247218,-419.246274,-419.290221,9
26321,CC(C)c1coc(n1)O,2.3928,73.72,-0.2205,0.0263,0.2468,0.147182,33.052,-439.130752,-439.121874,-439.12093,-439.164473,9
26322,CC([NH3+])C1=COC([O-])=C1,4.9625,74.1,-0.2375,-0.0092,0.2283,0.147545,32.861,-439.126457,-439.117669,-439.116724,-439.160205,9
26323,CC([NH3+])C1=COC([O-])=N1,6.0914,70.79,-0.2116,0.0244,0.236,0.136919,32.174,-455.196624,-455.187997,-455.187053,-455.230156,9
26324,CC(O)C1=CNC(C)=C1,2.8472,83.46,-0.1958,0.044,0.2398,0.170697,35.834,-403.193606,-403.183973,-403.183029,-403.228335,9
26325,CC(O)C1=CNC(C)=N1,4.7969,79.0,-0.2177,0.027,0.2446,0.15938,34.42,-419.260088,-419.25063,-419.249686,-419.295267,9
26326,CC(O)C1=CNC(N)=C1,2.723,79.36,-0.1848,0.0503,0.2351,0.15985,35.557,-419.238044,-419.228565,-419.227621,-419.272431,9
26327,CC(O)C1=CNC(O)=C1,2.3963,74.78,-0.1847,0.0563,0.241,0.147177,34.891,-439.116703,-439.107432,-439.106487,-439.150731,9
26328,CC(O)C1=CNC(O)=N1,3.3922,70.54,-0.2097,0.0429,0.2526,0.1365,33.004,-455.189798,-455.181001,-455.180057,-455.22351,9
26329,CC(O)C1=COC(C)=C1,1.8084,79.09,-0.2125,0.0214,0.2339,0.158187,34.413,-423.06355,-423.05421,-423.053266,-423.098001,9
26330,CC(O)C1=COC(C)=N1,2.3404,74.72,-0.2379,0.0027,0.2406,0.146866,33.152,-439.130421,-439.121231,-439.120286,-439.164995,9
26331,CC(O)C1=COC(N)=C1,2.2821,75.56,-0.1864,0.0365,0.2229,0.147244,34.409,-439.110111,-439.100925,-439.099981,-439.144144,9
26332,CC(O)C1=COC(N)=N1,2.8354,71.11,-0.2128,0.0234,0.2362,0.136351,32.958,-455.181977,-455.17316,-455.172216,-455.215651,9
26333,Cc1cc(c[nH]1)N(C)C,1.4495,88.81,-0.1643,0.0546,0.2189,0.182304,36.59,-383.298623,-383.288644,-383.2877,-383.33374,9
26334,Cc1[nH]cc(n1)N(C)C,2.6973,84.92,-0.169,0.0421,0.2111,0.170817,35.376,-399.368095,-399.358204,-399.35726,-399.403832,9
26335,CN(C)c1cc([nH]c1)N,1.4507,84.62,-0.1605,0.0605,0.221,0.17152,36.283,-399.343088,-399.333297,-399.332353,-399.377739,9
26336,CN(C)c1cc([nH]c1)O,0.6275,79.84,-0.1612,0.0708,0.232,0.158775,35.708,-419.221974,-419.212318,-419.211374,-419.25633,9
26337,CN(C)c1c[nH]c(n1)O,1.414,76.08,-0.1678,0.0632,0.231,0.148036,33.942,-435.298221,-435.289042,-435.288098,-435.331958,9
26338,Cc1cc(co1)N(C)C,1.1752,84.52,-0.1807,0.0329,0.2136,0.170104,34.968,-403.170237,-403.160661,-403.159717,-403.204804,9
26339,Cc1nc(co1)N(C)C,0.8186,80.55,-0.1862,0.0188,0.205,0.158583,33.916,-419.24022,-419.230703,-419.229759,-419.274867,9
26340,CN(C)c1cc(oc1)N,1.8566,80.82,-0.1678,0.0505,0.2184,0.159157,35.017,-419.216948,-419.207505,-419.206561,-419.251097,9
26341,CN(C)c1coc(n1)N,1.4771,76.75,-0.1755,0.0424,0.218,0.148062,33.748,-435.29178,-435.282632,-435.281688,-435.325484,9
26342,CN(C)c1coc(n1)O,2.0589,72.18,-0.1855,0.0366,0.2221,0.135621,32.462,-455.166652,-455.157756,-455.156812,-455.200214,9
26343,Cc1c[nH]cc1C(C)C,1.6227,89.04,-0.1954,0.0541,0.2494,0.194163,37.215,-367.264658,-367.254769,-367.253825,-367.29941,9
26344,CC(C)c1c[nH]cc1N,1.7976,85.67,-0.1754,0.0569,0.2322,0.183126,37.261,-383.308365,-383.298506,-383.297562,-383.342891,9
26345,CC(C)c1c[nH]cc1O,1.7459,81.53,-0.1862,0.0517,0.2379,0.170543,36.294,-403.186725,-403.177069,-403.176124,-403.221009,9
26346,Cc1cocc1C(C)C,1.0531,84.4,-0.2132,0.0285,0.2417,0.181863,35.653,-387.133561,-387.123988,-387.123043,-387.168093,9
26347,CC(C)c1cocc1N,1.7852,81.13,-0.1937,0.033,0.2267,0.171247,35.379,-403.178013,-403.168719,-403.167775,-403.211797,9
26348,CC([NH3+])C1=COC=C1[O-],3.794,74.32,-0.1958,0.0248,0.2206,0.148949,32.549,-439.107972,-439.099585,-439.098641,-439.140853,9
26349,CC(O)C1=CNC=C1C,2.4055,81.8,-0.2001,0.0501,0.2502,0.170897,35.848,-403.189215,-403.179714,-403.17877,-403.22352,9
26350,CC(O)C1=CNC=C1N,2.4714,78.38,-0.1819,0.053,0.2349,0.159939,35.798,-419.233721,-419.224304,-419.22336,-419.267574,9
26351,CC(O)C1=CNC=C1O,1.8943,74.7,-0.193,0.0416,0.2347,0.147412,34.724,-439.11021,-439.101009,-439.100064,-439.144295,9
26352,CC(O)C1=COC=C1C,1.7129,77.23,-0.2179,0.0243,0.2422,0.158492,34.336,-423.057488,-423.048268,-423.047324,-423.091671,9
26353,CC(O)C1=COC=C1N,1.7885,73.92,-0.2,0.0284,0.2285,0.147686,34.129,-439.102238,-439.093198,-439.092253,-439.135866,9
26354,CC(O)C1=COC=C1O,1.2447,69.93,-0.2137,0.021,0.2347,0.134942,33.222,-458.977819,-458.968893,-458.967949,-459.011479,9
26355,Cc1c[nH]cc1N(C)C,1.6482,86.9,-0.1765,0.0549,0.2314,0.182665,36.319,-383.294797,-383.285116,-383.284172,-383.32896,9
26356,CN(C)c1c[nH]cc1N,1.6079,83.34,-0.1717,0.0587,0.2304,0.171924,36.144,-399.340243,-399.330715,-399.32977,-399.374092,9
26357,CN(C)c1c[nH]cc1O,2.5812,78.83,-0.1852,0.0468,0.232,0.159546,34.633,-419.21877,-419.209518,-419.208573,-419.253302,9
26358,Cc1cocc1N(C)C,1.2897,82.38,-0.1918,0.0313,0.2231,0.170605,34.629,-403.16378,-403.154488,-403.153544,-403.197687,9
26359,CN(C)c1cocc1N,1.5598,78.91,-0.1915,0.0364,0.2278,0.160022,34.248,-419.209581,-419.200568,-419.199624,-419.243005,9
26360,Cc1ccn(c1)C(C)C,1.9796,90.4,-0.1938,0.0539,0.2477,0.193878,36.688,-367.262662,-367.252804,-367.25186,-367.297883,9
26361,CC(C)n1ccc(c1)N,1.9574,86.79,-0.1695,0.0558,0.2253,0.182966,36.628,-383.305716,-383.295987,-383.295043,-383.340876,9
26362,CC(C)n1ccc(c1)O,1.8757,82.21,-0.181,0.0507,0.2318,0.170434,35.676,-403.18375,-403.174251,-403.173307,-403.21863,9
26363,Cc1cn(cn1)C(C)C,3.7973,85.72,-0.2084,0.0402,0.2487,0.182569,35.367,-383.325065,-383.315336,-383.314392,-383.361411,9
26364,CC(C)n1cc(nc1)N,3.3696,82.33,-0.1797,0.0404,0.2201,0.172073,35.111,-399.372069,-399.36269,-399.361746,-399.406563,9
26365,CC(C)n1cc(nc1)O,3.3705,77.8,-0.1942,0.0338,0.228,0.159786,33.817,-419.253283,-419.244249,-419.243304,-419.287799,9
26366,Cc1cccn1C(C)C,2.1367,89.4,-0.1895,0.0499,0.2394,0.19415,36.482,-367.262796,-367.253131,-367.252187,-367.297535,9
26367,CC(C)n1cccc1N,1.5505,85.6,-0.1854,0.0552,0.2407,0.183084,36.269,-383.308779,-383.29906,-383.298116,-383.343783,9
26368,CC(C)n1cccc1O,1.2507,81.44,-0.1772,0.0635,0.2408,0.170461,35.639,-403.187567,-403.178045,-403.1771,-403.222261,9
26369,Cc1nccn1C(C)C,3.8994,84.66,-0.2089,0.0382,0.247,0.182888,35.197,-383.325956,-383.31647,-383.315526,-383.360507,9
26370,CC(C)n1ccnc1O,2.6333,76.79,-0.1989,0.0526,0.2516,0.159893,33.737,-419.257797,-419.248782,-419.247838,-419.291956,9
26371,Cc1cncn1C(C)C,4.1878,84.58,-0.2082,0.0368,0.245,0.183055,35.06,-383.323213,-383.313732,-383.312788,-383.358003,9
26372,CC(C)n1cncc1O,3.3596,76.93,-0.1961,0.0471,0.2432,0.159406,34.105,-419.246268,-419.236982,-419.236038,-419.281053,9
26373,CC(C)n1cc[nH]c1=O,3.391,77.11,-0.1887,0.0421,0.2308,0.159725,33.917,-419.275402,-419.26631,-419.265366,-419.309578,9
26374,CC(C)N1C=COC1=N,3.082,78.31,-0.1865,0.0313,0.2179,0.159047,33.723,-419.236867,-419.227821,-419.226876,-419.27157,9
26375,CC(C)n1ccoc1=O,4.4474,72.74,-0.2119,0.0251,0.237,0.147547,32.257,-439.145888,-439.13726,-439.136316,-439.179348,9
26376,CC(C)N=c1[nH]cco1,3.1792,81.06,-0.1877,0.0304,0.2181,0.158383,34.303,-419.23146,-419.222056,-419.221111,-419.266663,9
26377,CC(C)N=c1occo1,3.0255,76.84,-0.2152,0.0164,0.2316,0.146363,32.449,-439.101903,-439.092989,-439.092045,-439.137203,9
26378,CC(C)Cc1ccc[nH]1,1.7172,89.58,-0.1935,0.048,0.2414,0.194984,35.915,-367.263212,-367.253718,-367.252774,-367.2982,9
26379,CC(C)Cc1ccco1,0.4952,85.79,-0.2121,0.0223,0.2344,0.182457,34.51,-387.133269,-387.124033,-387.123089,-387.168149,9
26380,CC(C)Cc1cnc[nH]1,3.7011,85.05,-0.2135,0.034,0.2476,0.183802,34.456,-383.322454,-383.313198,-383.312254,-383.357197,9
26381,CC(C)Cc1cnco1,2.1026,81.18,-0.2351,0.0059,0.241,0.171205,33.179,-403.194848,-403.185793,-403.184849,-403.22947,9
26382,CC(C)Cc1[nH]ccn1,3.1943,85.05,-0.2136,0.0374,0.251,0.183555,34.604,-383.325626,-383.31627,-383.315326,-383.36119,9
26383,CC(C)Cc1ncco1,1.4186,81.07,-0.2357,0.0077,0.2434,0.171044,33.305,-403.196567,-403.18746,-403.186516,-403.231515,9
26384,CC(C)Nc1ccc[nH]1,2.2071,86.87,-0.1663,0.0612,0.2274,0.183319,36.018,-383.304401,-383.294954,-383.29401,-383.338757,9
26385,CC(C)Nc1ccco1,1.4709,83.44,-0.1784,0.0398,0.2181,0.170814,34.479,-403.178034,-403.168805,-403.167861,-403.213001,9
26386,CC(C)Nc1cnco1,3.1271,79.17,-0.1971,0.0211,0.2182,0.159595,33.087,-419.238277,-419.229255,-419.228311,-419.273181,9
26387,CC(C)Nc1ncco1,1.728,78.86,-0.1977,0.0336,0.2313,0.159628,33.341,-419.247652,-419.238652,-419.237708,-419.281853,9
26388,CC(C)Oc1ccc[nH]1,2.1419,82.63,-0.1923,0.0522,0.2445,0.170553,34.705,-403.18377,-403.17451,-403.173566,-403.218588,9
26389,CC(C)Oc1ccco1,1.2643,78.96,-0.2002,0.0299,0.2302,0.158129,33.282,-423.056403,-423.047371,-423.046426,-423.091453,9
26390,CC(C)Oc1cnc[nH]1,3.9301,78.26,-0.2124,0.037,0.2494,0.159351,33.219,-419.241831,-419.232801,-419.231857,-419.276592,9
26391,CC(C)Oc1cnco1,2.9197,74.72,-0.2229,0.0112,0.2341,0.146907,31.913,-439.115616,-439.106801,-439.105857,-439.150352,9
26392,CC(C)Oc1[nH]ccn1,2.1263,78.21,-0.1978,0.0539,0.2516,0.159672,33.408,-419.254649,-419.245661,-419.244717,-419.288748,9
26393,CC(C)Oc1ncco1,0.5099,74.34,-0.2182,0.027,0.2452,0.147337,31.854,-439.124923,-439.116241,-439.115297,-439.158817,9
26394,CC(O)CC1=CC=CN1,2.5239,82.69,-0.1893,0.0493,0.2386,0.171986,34.198,-403.193453,-403.184544,-403.1836,-403.227171,9
26395,CC(O)CC1=CC=CO1,1.7473,78.69,-0.2071,0.0288,0.2359,0.158843,33.324,-423.058386,-423.04938,-423.048436,-423.09321,9
26396,CC(O)CC1=CN=CN1,4.9335,78.21,-0.208,0.0422,0.2502,0.160691,32.919,-419.253456,-419.244675,-419.243731,-419.287204,9
26397,CC(O)CC1=CN=CO1,3.3068,73.8,-0.2321,0.0094,0.2416,0.147737,31.924,-439.11924,-439.110512,-439.109568,-439.153379,9
26398,CC(O)CC1=NC=CN1,3.4311,78.04,-0.2088,0.039,0.2478,0.160673,32.875,-419.255947,-419.247253,-419.246309,-419.28953,9
26399,CC(O)CC1=NC=CO1,1.3018,74.01,-0.236,0.0074,0.2434,0.147408,32.149,-439.121689,-439.112798,-439.111854,-439.156434,9
26400,CN(C)Cc1[nH]ccn1,3.286,82.29,-0.2131,0.0343,0.2475,0.172555,33.147,-399.35646,-399.347535,-399.346591,-399.390484,9
26401,CN(C)Cc1ncco1,0.9625,78.52,-0.2176,0.0019,0.2195,0.159591,32.045,-419.222662,-419.213765,-419.212821,-419.2576,9
26402,CC(C)Cc1cc[nH]c1,1.9552,89.05,-0.1988,0.0476,0.2463,0.194949,36.012,-367.260931,-367.251434,-367.25049,-367.295761,9
26403,CC(C)Cc1c[nH]cn1,3.4982,85.22,-0.2164,0.0342,0.2506,0.183707,34.593,-383.323085,-383.313837,-383.312893,-383.357795,9
26404,CC(C)Cc1ccoc1,0.7089,84.58,-0.2179,0.021,0.2389,0.182477,34.531,-387.128681,-387.119429,-387.118485,-387.163578,9
26405,CC(C)Cc1cocn1,1.1121,80.49,-0.239,0.0061,0.245,0.171169,33.254,-403.193257,-403.18421,-403.183266,-403.227845,9
26406,CC(C)Nc1cc[nH]c1,1.3251,86.46,-0.1671,0.0558,0.223,0.183161,36.251,-383.302819,-383.293308,-383.292364,-383.337277,9
26407,CC(C)Nc1c[nH]cn1,2.7292,82.49,-0.1761,0.0407,0.2168,0.172027,34.679,-399.369318,-399.360092,-399.359148,-399.403661,9
26408,CC(C)Nc1ccoc1,1.7166,82.07,-0.1858,0.0306,0.2164,0.170917,34.58,-403.171808,-403.162681,-403.161737,-403.205903,9
26409,CC(C)Nc1cocn1,1.6354,78.1,-0.1949,0.0136,0.2085,0.159632,33.266,-419.239114,-419.230159,-419.229215,-419.27324,9
26410,CC(C)Oc1cc[nH]c1,2.3107,82.32,-0.1855,0.0511,0.2366,0.170733,34.987,-403.181408,-403.172149,-403.171205,-403.215577,9
26411,CC(C)Oc1c[nH]cn1,2.5028,78.83,-0.1925,0.0337,0.2262,0.15958,33.428,-419.248824,-419.239825,-419.238881,-419.283156,9
26412,CC(C)Oc1ccoc1,1.1432,77.97,-0.2052,0.0254,0.2306,0.158488,33.258,-423.049536,-423.040662,-423.039717,-423.083435,9
26413,CC(C)Oc1cocn1,0.3457,74.53,-0.2133,0.0049,0.2181,0.1471,32.004,-439.116587,-439.107819,-439.106874,-439.150959,9
26414,CC(O)CC1=CNC=C1,2.0634,82.06,-0.1972,0.0527,0.2498,0.171425,34.819,-403.186967,-403.177746,-403.176802,-403.221495,9
26415,CC(O)CC1=CNC=N1,2.9591,77.9,-0.2097,0.04,0.2497,0.160141,33.383,-419.249584,-419.240594,-419.239649,-419.284093,9
26416,CC(O)CC1=COC=C1,1.974,77.73,-0.2138,0.0283,0.2421,0.158985,33.35,-423.055465,-423.046494,-423.04555,-423.089766,9
26417,CC(O)CC1=COC=N1,1.2781,73.05,-0.2348,0.0094,0.2443,0.147725,31.969,-439.119093,-439.110402,-439.109457,-439.153131,9
26418,CN(C)Cc1cocn1,1.1433,77.54,-0.2178,0.0057,0.2235,0.159848,31.977,-419.220592,-419.211828,-419.210884,-419.2547,9
26419,CC(C)Cn1cccc1,2.0382,88.65,-0.1998,0.0465,0.2462,0.194939,35.366,-367.257073,-367.247707,-367.246763,-367.291813,9
26420,CC(C)Cn1ccnc1,4.018,84.01,-0.2192,0.0323,0.2514,0.183764,33.98,-383.316432,-383.307252,-383.306308,-383.351224,9
26421,CC(O)CN1C=CC=C1,3.2676,82.12,-0.1963,0.0471,0.2433,0.171361,34.176,-403.180957,-403.171843,-403.170899,-403.215899,9
26422,CC(O)CN1C=CN=C1,5.2192,77.34,-0.2163,0.0343,0.2507,0.160028,32.846,-419.240623,-419.231651,-419.230706,-419.275807,9
26423,CC(C=O)C1=CC=CN1,1.8446,79.57,-0.1976,-0.0353,0.1623,0.148021,31.672,-401.999925,-401.99138,-401.990436,-402.034208,9
26424,CC(C=O)C1=CC=CO1,2.6097,76.7,-0.222,-0.0278,0.1941,0.13506,30.908,-421.866752,-421.858101,-421.857156,-421.901311,9
26425,CC(C=O)C1=CN=CN1,3.4403,74.77,-0.2181,-0.0433,0.1748,0.13675,30.313,-418.059321,-418.050984,-418.05004,-418.093216,9
26426,CC(C=O)C1=CN=CO1,2.3132,72.05,-0.2412,-0.0374,0.2038,0.123777,29.604,-437.926166,-437.917693,-437.916749,-437.960638,9
26427,CC(C=O)C1=NC=CN1,2.0659,75.79,-0.2264,-0.0306,0.1958,0.136331,30.793,-418.060511,-418.051861,-418.050917,-418.095383,9
26428,CC(C=O)C1=NC=CO1,2.1647,71.99,-0.2435,-0.0369,0.2066,0.123638,29.66,-437.928381,-437.919873,-437.918928,-437.963511,9
26429,CN(C=N)c1ccco1,1.8506,80.93,-0.1991,0.007,0.2062,0.136909,30.736,-418.032731,-418.02421,-418.023266,-418.066791,9
26430,CN(C=N)c1cnco1,0.6831,76.27,-0.2158,-0.0065,0.2093,0.125598,29.428,-434.091801,-434.083453,-434.082509,-434.125838,9
26431,CN(C=N)c1ncco1,2.1425,77.08,-0.2108,-0.0053,0.2055,0.125802,29.55,-434.099567,-434.091237,-434.090292,-434.133487,9
26432,CN(C=O)c1ccc[nH]1,3.6768,77.22,-0.2167,0.0202,0.2368,0.137024,31.015,-418.06465,-418.055993,-418.055049,-418.099234,9
26433,CN(C=O)c1ccco1,3.2934,74.71,-0.2191,-0.0026,0.2165,0.12464,29.615,-437.934483,-437.92617,-437.925226,-437.968373,9
26434,CN(C=O)c1cnc[nH]1,3.7176,72.99,-0.2337,0.0075,0.2412,0.125766,29.601,-434.121902,-434.113485,-434.112541,-434.156221,9
26435,CN(C=O)c1cnco1,2.2426,70.22,-0.239,-0.0166,0.2223,0.113292,28.324,-453.992961,-453.984826,-453.983881,-454.026786,9
26436,CN(C=O)c1[nH]ccn1,5.0704,74.64,-0.2091,0.0001,0.2092,0.125916,29.863,-434.127287,-434.11903,-434.118086,-434.161004,9
26437,CN(C=O)c1ncco1,2.6984,71.16,-0.2285,-0.0199,0.2086,0.113498,28.494,-453.99918,-453.991112,-453.990168,-454.032572,9
26438,OC(C=O)C1=CC=CN1,0.6045,73.6,-0.2083,-0.0402,0.1681,0.124906,29.934,-437.927459,-437.919387,-437.918442,-437.961003,9
26439,OC(C=O)C1=CC=CO1,1.9717,69.17,-0.2257,-0.0443,0.1814,0.112009,28.882,-457.792492,-457.784551,-457.783607,-457.825951,9
26440,OC(C=O)C1=CN=CN1,1.4988,68.5,-0.2289,-0.0492,0.1797,0.113592,28.563,-453.985059,-453.977171,-453.976227,-454.01859,9
26441,OC(C=O)C1=CN=CO1,2.3077,64.58,-0.2474,-0.0536,0.1938,0.100681,27.605,-473.851262,-473.843497,-473.842552,-473.884617,9
26442,OC(C=O)C1=NC=CN1,1.7864,68.28,-0.2262,-0.0443,0.1819,0.113664,28.588,-453.989357,-453.981542,-453.980598,-454.022543,9
26443,OC(C=O)C1=NC=CO1,2.0034,64.6,-0.2513,-0.0527,0.1985,0.100607,27.664,-473.852113,-473.844306,-473.843362,-473.885756,9
26444,CC(C=O)C1=CNC=C1,4.5046,79.62,-0.2128,-0.0118,0.201,0.147782,32.249,-401.996691,-401.98788,-401.986935,-402.031308,9
26445,CC(C=O)C1=CNC=N1,4.8282,74.67,-0.2228,-0.0116,0.2112,0.136404,30.829,-418.059595,-418.051035,-418.050091,-418.093923,9
26446,CC(C=O)C1=COC=C1,2.1059,74.87,-0.2312,-0.0259,0.2052,0.135257,30.803,-421.863206,-421.854641,-421.853697,-421.897738,9
26447,CC(C=O)C1=COC=N1,2.5692,70.18,-0.2409,-0.0242,0.2167,0.123813,29.535,-437.927118,-437.918771,-437.917826,-437.96124,9
26448,CN(C=N)c1c[nH]cn1,4.705,80.35,-0.1888,0.0265,0.2152,0.138451,30.875,-414.2272,-414.218797,-414.217853,-414.260602,9
26449,CN(C=N)c1ccoc1,1.4645,79.83,-0.1989,0.0151,0.2139,0.137177,30.827,-418.027856,-418.01944,-418.018495,-418.061902,9
26450,CN(C=N)c1cocn1,1.8539,75.9,-0.2067,-0.0016,0.2051,0.125934,29.48,-434.095086,-434.086915,-434.08597,-434.128397,9
26451,CN(C=O)c1cc[nH]c1,5.3576,78.16,-0.1999,0.0212,0.2211,0.137471,31.155,-418.063319,-418.05487,-418.053926,-418.097003,9
26452,CN(C=O)c1c[nH]cn1,6.4929,74.43,-0.2071,0.0177,0.2247,0.126174,29.762,-434.128314,-434.120127,-434.119182,-434.161621,9
26453,CN(C=O)c1ccoc1,2.5516,74.01,-0.2172,0.0037,0.2209,0.124971,29.673,-437.929705,-437.921512,-437.920568,-437.963963,9
26454,CN(C=O)c1cocn1,3.7172,70.11,-0.2265,-0.0097,0.2168,0.113624,28.399,-453.995444,-453.987486,-453.986542,-454.028595,9
26455,OC(C=O)C1=CNC=C1,3.1792,72.28,-0.2118,-0.0283,0.1835,0.124728,30.26,-437.924715,-437.916547,-437.915603,-437.958316,9
26456,OC(C=O)C1=CNC=N1,3.9183,67.75,-0.2276,-0.0303,0.1973,0.113503,28.842,-453.987021,-453.979128,-453.978184,-454.020237,9
26457,OC(C=O)C1=COC=C1,2.2973,67.6,-0.2306,-0.0407,0.19,0.112125,28.864,-457.790214,-457.7823,-457.781356,-457.823612,9
26458,OC(C=O)C1=COC=N1,1.5767,63.32,-0.2489,-0.0429,0.206,0.100855,27.571,-473.853715,-473.846023,-473.845079,-473.886832,9
26459,CC(C=O)N1C=CC=C1,1.5714,79.32,-0.2128,-0.0367,0.1761,0.147224,31.776,-401.990556,-401.981828,-401.980883,-402.025064,9
26460,CC(C=O)N1C=CN=C1,3.1166,74.56,-0.2323,-0.0461,0.1862,0.135977,30.401,-418.048636,-418.040079,-418.039135,-418.083167,9
26461,CC1(Cc2n1ccc2)C,2.3696,86.31,-0.1927,0.0591,0.2518,0.171562,32.931,-366.029842,-366.02142,-366.020476,-366.062888,9
26462,CC1(Cc2n1cnc2)C,4.4183,81.78,-0.2116,0.0458,0.2574,0.160533,31.48,-382.08683,-382.078687,-382.077743,-382.119368,9
26463,CC1(Cc2n1ccn2)C,4.1727,81.4,-0.2116,0.047,0.2586,0.160244,31.676,-382.088122,-382.079896,-382.078952,-382.121029,9
26464,CC1(Cn2c1ccc2)C,2.0198,86.83,-0.1947,0.0551,0.2498,0.171832,32.812,-366.024757,-366.016279,-366.015335,-366.057873,9
26465,CC1(Cn2c1ncc2)C,3.5775,81.93,-0.2133,0.044,0.2572,0.160494,31.589,-382.083119,-382.074797,-382.073853,-382.116197,9
26466,CC1(Cn2c1cnc2)C,4.1001,82.23,-0.2138,0.0415,0.2553,0.160796,31.379,-382.081527,-382.073339,-382.072395,-382.114138,9
26467,CC1(O)CN2C=CC=C12,1.3097,79.8,-0.2058,0.0385,0.2443,0.148332,31.517,-401.952844,-401.944733,-401.943788,-401.98544,9
26468,CC1(O)CN2C=CN=C12,2.5855,74.79,-0.2192,0.0347,0.2538,0.136635,30.51,-418.008476,-418.000339,-417.999395,-418.041372,9
26469,CC1(O)CN2C=NC=C12,2.8703,75.15,-0.2249,0.0273,0.2522,0.137188,30.134,-418.008779,-418.00091,-417.999965,-418.041107,9
26470,CC1(CC1)c2ccc[nH]2,1.7606,85.82,-0.1948,0.0473,0.2421,0.172416,33.125,-366.042189,-366.033701,-366.032756,-366.075605,9
26471,CC1(CC1)c2ccco2,0.4815,83.04,-0.2037,0.0225,0.2262,0.159904,31.769,-385.913967,-385.905828,-385.904884,-385.946756,9
26472,CC1(CC1)c2cnc[nH]2,3.6959,81.28,-0.2146,0.0333,0.2479,0.161156,31.704,-382.10157,-382.093292,-382.092348,-382.134909,9
26473,CC1(CC1)c2cnco2,2.2537,78.58,-0.224,0.0065,0.2305,0.148665,30.445,-401.974547,-401.966582,-401.965638,-402.007278,9
26474,CC1(CC1)c2[nH]ccn2,3.2795,82.5,-0.2051,0.0384,0.2435,0.161203,31.762,-382.106118,-382.097958,-382.097014,-382.139086,9
26475,CC1(CC1)c2ncco2,1.2123,78.72,-0.2244,0.0109,0.2354,0.14856,30.507,-401.976764,-401.968745,-401.967801,-402.009992,9
26476,CC1(CN1)C1=CC=CN1,1.944,83.0,-0.1905,0.0475,0.238,0.161432,31.926,-382.088182,-382.080035,-382.07909,-382.120957,9
26477,CC1(CN1)C1=CC=CO1,1.237,79.14,-0.2087,0.0211,0.2297,0.148569,30.825,-401.953545,-401.945493,-401.944549,-401.98652,9
26478,CC1(CN1)C1=CN=CN1,3.9271,78.31,-0.2103,0.0341,0.2444,0.150211,30.512,-398.147146,-398.139199,-398.138255,-398.179848,9
26479,CC1(CN1)C1=CN=CO1,3.3215,74.61,-0.2296,0.0052,0.2347,0.137327,29.504,-418.013688,-418.005815,-418.004871,-418.046562,9
26480,CC1(CN1)C1=NC=CN1,2.5815,78.5,-0.2101,0.0343,0.2444,0.150086,30.658,-398.150763,-398.142794,-398.14185,-398.183389,9
26481,CC1(CN1)C1=NC=CO1,2.2394,74.62,-0.2361,0.0027,0.2387,0.137168,29.59,-418.013631,-418.005736,-418.004792,-418.046787,9
26482,CC1(CO1)C1=CC=CN1,0.9557,79.2,-0.1995,0.0352,0.2347,0.148422,31.366,-401.971065,-401.962922,-401.961977,-402.003923,9
26483,CC1(CO1)C1=CC=CO1,2.0098,75.63,-0.2198,0.0054,0.2251,0.135801,30.087,-421.83656,-421.828627,-421.827683,-421.869374,9
26484,CC1(CO1)C1=CN=CN1,2.6727,74.52,-0.2198,0.0221,0.2419,0.137189,29.953,-418.029388,-418.021445,-418.0205,-418.062182,9
26485,CC1(CO1)C1=CN=CO1,2.0463,71.1,-0.242,-0.0096,0.2324,0.124534,28.777,-437.896348,-437.888584,-437.88764,-437.929092,9
26486,CC1(CO1)C1=NC=CN1,2.0392,74.72,-0.219,0.0228,0.2417,0.137051,30.081,-418.032519,-418.024561,-418.023617,-418.065241,9
26487,CC1(CO1)C1=NC=CO1,2.2248,71.11,-0.2432,-0.0097,0.2335,0.124294,28.91,-437.896647,-437.88883,-437.887886,-437.929746,9
26488,c1cc([nH]c1)C2(CC2)O,0.9953,79.35,-0.1947,0.0402,0.2349,0.148839,31.764,-401.968597,-401.960527,-401.959583,-402.001609,9
26489,c1cc(oc1)C2(CC2)O,1.1541,76.03,-0.2084,0.0173,0.2257,0.136128,30.575,-421.836872,-421.829019,-421.828075,-421.869451,9
26490,c1c([nH]cn1)C2(CC2)O,2.6432,74.62,-0.2155,0.0263,0.2418,0.137609,30.326,-418.02737,-418.019493,-418.018549,-418.060396,9
26491,c1c(ocn1)C2(CC2)O,2.148,71.64,-0.2285,0.0014,0.2298,0.124853,29.259,-437.896775,-437.889099,-437.888155,-437.929283,9
26492,c1cnc([nH]1)C2(CC2)O,2.6527,75.21,-0.2096,0.0341,0.2437,0.137588,30.429,-418.031837,-418.02401,-418.023066,-418.064384,9
26493,c1coc(n1)C2(CC2)O,1.7664,71.51,-0.2301,0.0039,0.234,0.124643,29.426,-437.897877,-437.8901,-437.889155,-437.930788,9
26494,CC1(CC1)c2cc[nH]c2,1.9079,85.2,-0.2004,0.0488,0.2492,0.172388,33.225,-366.039692,-366.031225,-366.030281,-366.073018,9
26495,CC1(CC1)c2c[nH]cn2,3.2791,82.18,-0.2069,0.0357,0.2427,0.161115,31.867,-382.104976,-382.096812,-382.095867,-382.137706,9
26496,CC1(CC1)c2ccoc2,0.7498,80.77,-0.2189,0.022,0.2409,0.159813,31.785,-385.907631,-385.899393,-385.898449,-385.940945,9
26497,CC1(CC1)c2cocn2,1.1331,77.73,-0.2273,0.007,0.2344,0.148655,30.482,-401.97411,-401.966177,-401.965233,-402.006724,9
26498,CC1(CN1)C1=CNC=C1,2.4127,82.34,-0.1974,0.0492,0.2466,0.161204,32.29,-382.082336,-382.074088,-382.073143,-382.115308,9
26499,CC1(CN1)C1=CNC=N1,1.9573,78.11,-0.211,0.035,0.246,0.149843,30.891,-398.145766,-398.137706,-398.136762,-398.178648,9
26500,CC1(CN1)C1=COC=C1,1.7397,77.83,-0.2159,0.0225,0.2383,0.148766,30.772,-401.950267,-401.942297,-401.941352,-401.983087,9
26501,CC1(CN1)C1=COC=N1,0.8431,73.6,-0.2316,0.0057,0.2372,0.137319,29.557,-418.014091,-418.006243,-418.005299,-418.046873,9
26502,CC1(CO1)C1=CNC=C1,3.2851,78.49,-0.206,0.041,0.2469,0.148307,31.62,-401.967253,-401.959057,-401.958113,-402.000224,9
26503,CC1(CO1)C1=CNC=N1,3.083,74.29,-0.2202,0.0275,0.2477,0.136944,30.213,-418.029325,-418.021317,-418.020373,-418.062226,9
26504,CC1(CO1)C1=COC=C1,1.4255,74.03,-0.225,0.0139,0.2389,0.135811,30.139,-421.834258,-421.826321,-421.825377,-421.867118,9
26505,CC1(CO1)C1=COC=N1,0.8643,69.83,-0.2424,-0.002,0.2404,0.124395,28.89,-437.896818,-437.889019,-437.888075,-437.929627,9
26506,c1c[nH]cc1C2(CC2)O,3.2156,78.42,-0.2036,0.0422,0.2458,0.148635,32.067,-401.964914,-401.956713,-401.955768,-401.998425,9
26507,c1c(nc[nH]1)C2(CC2)O,3.5768,75.0,-0.2104,0.0319,0.2424,0.137406,30.672,-418.029222,-418.021334,-418.02039,-418.061748,9
26508,c1cocc1C2(CC2)O,0.765,73.92,-0.2223,0.0161,0.2384,0.136204,30.54,-421.832136,-421.824233,-421.823289,-421.865213,9
26509,c1c(nco1)C2(CC2)O,1.3221,70.62,-0.2308,0.003,0.2337,0.124878,29.316,-437.897507,-437.889845,-437.888901,-437.929914,9
26510,CC1(CC1)n2cccc2,2.0221,84.9,-0.1998,0.0458,0.2456,0.172053,32.658,-366.036381,-366.028073,-366.027129,-366.069342,9
26511,CC1(CC1)n2ccnc2,4.0113,80.18,-0.2197,0.0321,0.2518,0.160842,31.275,-382.095883,-382.087757,-382.086812,-382.128848,9
26512,CC12CC1C1=CC=CN21,2.0686,83.25,-0.1958,0.0246,0.2204,0.149314,29.416,-364.789584,-364.7823,-364.781356,-364.820952,9
26513,CC12CC1C1=CN=CN21,4.285,78.84,-0.2129,0.0182,0.2311,0.138017,28.192,-380.845458,-380.838294,-380.83735,-380.876912,9
26514,CC12CC1C1=NC=CN21,3.8426,78.06,-0.215,0.0097,0.2247,0.137908,28.192,-380.846923,-380.839824,-380.83888,-380.878186,9
26515,CC12CC1N1C=CC=C21,1.8356,83.34,-0.1971,0.0235,0.2206,0.149373,29.382,-364.787425,-364.780127,-364.779183,-364.818831,9
26516,CC12CC1N1C=CN=C21,3.3663,78.21,-0.2162,0.0083,0.2246,0.13797,28.166,-380.844939,-380.837808,-380.836864,-380.876265,9
26517,CC12CC1N1C=NC=C21,4.0737,78.88,-0.2145,0.0167,0.2312,0.138046,28.169,-380.843198,-380.83603,-380.835085,-380.874659,9
26518,OC12CC1N1C=CC=C21,1.1993,76.04,-0.204,0.0126,0.2166,0.125977,27.936,-400.709563,-400.702724,-400.70178,-400.740491,9
26519,OC12CC1N1C=CN=C21,3.1585,71.01,-0.2217,-0.0028,0.2189,0.114487,26.758,-416.765751,-416.759075,-416.758131,-416.796598,9
26520,OC12CC1N1C=NC=C21,3.1375,71.47,-0.2208,0.0057,0.2264,0.114632,26.727,-416.764546,-416.757845,-416.756901,-416.795503,9
26521,CC1=C(C)C(=N)N=CN1,5.9245,84.68,-0.2017,-0.007,0.1946,0.149121,32.588,-398.183221,-398.174408,-398.173464,-398.216815,9
26522,CC1=C(C)C(=N)N=CO1,3.4976,79.92,-0.2284,-0.0239,0.2045,0.136474,31.266,-418.053994,-418.045438,-418.044494,-418.087415,9
26523,Cc1c([nH]ccc1=O)C,6.4407,83.11,-0.2076,-0.0069,0.2007,0.148187,32.759,-402.023612,-402.014599,-402.013655,-402.058763,9
26524,Cc1c(occc1=O)C,3.9845,78.51,-0.2322,-0.0304,0.2018,0.13548,31.492,-421.889935,-421.881203,-421.880258,-421.924023,9
26525,Cc1c([nH]cnc1=O)C,7.4338,78.51,-0.2269,-0.0148,0.2121,0.136676,31.606,-418.081112,-418.072362,-418.071418,-418.115075,9
26526,Cc1c(ocnc1=O)C,5.232,73.97,-0.2472,-0.0388,0.2085,0.12385,30.467,-437.949828,-437.941276,-437.940332,-437.98362,9
26527,CC1=C(N)C(=N)N=CN1,5.4446,82.79,-0.1828,-0.0007,0.1821,0.138678,32.058,-414.237217,-414.228855,-414.22791,-414.269843,9
26528,CC1=C(N)C(=N)N=CO1,3.1283,78.04,-0.2033,-0.0239,0.1794,0.125907,30.829,-434.106308,-434.098125,-434.097181,-434.13897,9
26529,Cc1c(c(=O)cc[nH]1)N,5.9987,81.27,-0.1871,-0.0057,0.1814,0.138094,32.064,-418.077719,-418.069399,-418.068455,-418.110268,9
26530,Cc1c(c(=O)cco1)N,3.5773,76.75,-0.2077,-0.0301,0.1777,0.125224,30.881,-437.942549,-437.934401,-437.933456,-437.975096,9
26531,Cc1c(c(=O)nc[nH]1)N,7.1098,76.68,-0.2003,-0.0136,0.1867,0.126403,30.964,-434.135098,-434.126913,-434.125969,-434.167678,9
26532,Cc1c(c(=O)nco1)N,4.9839,72.19,-0.2189,-0.039,0.1799,0.113432,29.937,-454.00201,-453.993938,-453.992994,-454.03467,9
26533,Cc1c(=O)cc[nH]c1N,6.7339,79.79,-0.2025,-0.0028,0.1997,0.137711,32.423,-418.074966,-418.066455,-418.065511,-418.107767,9
26534,Cc1c([nH]cnc1=O)N,8.0594,75.3,-0.2155,-0.0125,0.203,0.125959,31.319,-434.132727,-434.124306,-434.123362,-434.165815,9
26535,Cc1c(=O)ccoc1N,5.0966,75.51,-0.217,-0.0193,0.1977,0.124966,31.256,-437.944917,-437.936641,-437.935697,-437.977579,9
26536,CC1=C(N)OC=NC1=N,4.6689,76.95,-0.2062,-0.0202,0.186,0.125617,31.071,-434.10689,-434.098493,-434.097548,-434.140404,9
26537,Cc1c(ocnc1=O)N,6.5127,71.07,-0.2274,-0.0295,0.1979,0.113122,30.32,-454.00513,-453.996897,-453.995953,-454.038057,9
26538,CC1=C([O-])C(=[NH2+])C=CO1,4.3751,83.2,-0.175,-0.0432,0.1318,0.124179,31.341,-437.928447,-437.920071,-437.919127,-437.961375,9
26539,CC1=C(O)C(=N)N=CN1,4.9812,78.43,-0.1971,-0.0118,0.1854,0.126443,30.337,-434.122455,-434.114463,-434.113519,-434.154877,9
26540,Cc1c(c(=O)cc[nH]1)O,5.8766,76.98,-0.2024,-0.0175,0.1849,0.125898,30.31,-437.962572,-437.954596,-437.953652,-437.99509,9
26541,Cc1c(c(=O)cco1)O,3.3332,72.74,-0.2256,-0.0414,0.1842,0.113032,29.197,-457.825402,-457.817624,-457.81668,-457.857736,9
26542,Cc1c(c(=O)nc[nH]1)O,6.5853,72.28,-0.218,-0.0259,0.1921,0.11431,29.167,-454.018966,-454.01116,-454.010216,-454.051371,9
26543,Cc1c(=O)cc[nH]c1O,5.401,74.94,-0.2097,-0.0068,0.2029,0.12515,31.287,-437.956714,-437.948396,-437.947452,-437.989554,9
26544,CC1=C(O)NC=NC1=N,6.1135,77.06,-0.2049,-0.012,0.1929,0.125231,31.513,-434.108634,-434.100068,-434.099124,-434.141829,9
26545,Cc1c([nH]cnc1=O)O,7.6504,71.21,-0.2292,-0.0208,0.2084,0.112873,30.576,-454.006477,-453.998058,-453.997114,-454.039579,9
26546,CC1=C(O)OC=CC1=N,4.1289,76.67,-0.2079,-0.0175,0.1904,0.124868,30.96,-437.923157,-437.914921,-437.913977,-437.955862,9
26547,Cc1c(=O)ccoc1O,4.919,71.01,-0.2311,-0.0284,0.2027,0.112398,30.057,-457.82226,-457.814041,-457.813097,-457.855538,9
26548,CC1=C(O)OC=NC1=N,4.3899,72.33,-0.2196,-0.029,0.1906,0.113194,29.937,-453.984751,-453.976625,-453.975681,-454.017488,9
26549,Cc1c(=O)ncoc1O,5.7339,66.68,-0.2439,-0.0397,0.2042,0.100655,29.036,-473.881708,-473.873652,-473.872708,-473.914706,9
26550,NC1=C(N)C(=N)N=CO1,3.6187,74.53,-0.1936,-0.0226,0.171,0.115376,30.245,-450.157079,-450.149127,-450.148183,-450.18932,9
26551,c1c[nH]c(c(c1=O)N)N,6.0894,77.23,-0.1889,-0.004,0.1849,0.127576,31.485,-434.126738,-434.118674,-434.11773,-434.158794,9
26552,c1coc(c(c1=O)N)N,4.1952,73.27,-0.199,-0.0226,0.1764,0.114784,30.272,-453.994948,-453.9871,-453.986156,-454.026949,9
26553,c1[nH]c(c(c(=O)n1)N)N,7.2542,72.79,-0.1996,-0.0134,0.1863,0.11585,30.384,-450.184118,-450.176177,-450.175233,-450.216228,9
26554,c1nc(=O)c(c(o1)N)N,5.5127,68.77,-0.2098,-0.0327,0.1771,0.102971,29.332,-470.054512,-470.04673,-470.045786,-470.08663,9
26555,NC1=C(O)C(=N)C=CN1,4.4022,79.61,-0.1771,-0.0025,0.1746,0.127211,31.183,-434.111341,-434.103434,-434.10249,-434.143273,9
26556,NC1=C(O)C(=N)C=CO1,2.9831,75.78,-0.1874,-0.0195,0.1678,0.114451,30.161,-453.978023,-453.970312,-453.969368,-454.009872,9
26557,NC1=C(O)C(=N)N=CN1,4.9478,75.02,-0.1887,-0.0106,0.1781,0.115727,30.032,-450.169777,-450.162018,-450.161074,-450.201696,9
26558,NC1=C(O)C(=N)N=CO1,3.3386,71.32,-0.1974,-0.0293,0.168,0.102853,29.169,-470.038456,-470.030841,-470.029897,-470.070343,9
26559,c1c[nH]c(c(c1=O)O)N,5.7398,73.54,-0.1955,-0.0133,0.1822,0.115173,30.049,-454.010701,-454.002974,-454.002029,-454.042563,9
26560,c1coc(c(c1=O)O)N,4.1564,69.97,-0.2032,-0.0306,0.1727,0.102191,29.223,-473.876082,-473.868507,-473.867562,-473.907869,9
26561,c1[nH]c(c(c(=O)n1)O)N,6.801,69.09,-0.2066,-0.0216,0.1849,0.103516,28.981,-470.067082,-470.059494,-470.058549,-470.098939,9
26562,c1nc(=O)c(c(o1)N)O,5.266,65.55,-0.2136,-0.0406,0.173,0.090435,28.306,-489.934795,-489.927305,-489.926361,-489.966639,9
26563,c1c[nH]c(c(c1=O)N)O,4.2721,70.93,-0.213,-0.0087,0.2043,0.11503,29.937,-454.009337,-454.001319,-454.000375,-454.042535,9
26564,NC1=C(O)NC=NC1=N,3.9143,72.47,-0.2013,-0.013,0.1882,0.115809,29.809,-450.16754,-450.159616,-450.158672,-450.200033,9
26565,c1[nH]c(c(c(=O)n1)N)O,5.38,66.55,-0.2282,-0.0206,0.2076,0.103397,28.784,-470.065687,-470.057849,-470.056905,-470.098708,9
26566,NC1=C(O)OC=CC1=N,3.7019,75.17,-0.1815,-0.0164,0.1651,0.113891,30.892,-453.971474,-453.963392,-453.962448,-454.003799,9
26567,c1coc(c(c1=O)N)O,4.6165,69.57,-0.1967,-0.0283,0.1684,0.101688,29.843,-473.870283,-473.862435,-473.861491,-473.90234,9
26568,NC1=C(O)OC=NC1=N,4.0095,70.84,-0.1914,-0.027,0.1644,0.102137,29.91,-470.032549,-470.024506,-470.023562,-470.065108,9
26569,c1nc(=O)c(c(o1)O)N,5.5125,65.31,-0.2071,-0.0392,0.1679,0.089867,28.874,-489.929221,-489.921456,-489.920512,-489.961373,9
26570,OC1=C(O)C(=N)C=CN1,3.8069,74.46,-0.1801,-0.0041,0.176,0.114486,30.446,-453.991477,-453.983741,-453.982797,-454.023254,9
26571,c1c[nH]c(c(c1=O)O)O,4.8433,68.59,-0.2008,-0.0149,0.186,0.102571,29.139,-473.890771,-473.883284,-473.882339,-473.922416,9
26572,c1coc(c(c1=O)O)O,6.1419,64.62,-0.2159,-0.031,0.1848,0.088752,29.058,-493.738273,-493.730385,-493.729441,-493.770675,9
26573,CC1=C(C)C(=N)OC=C1,3.1221,85.13,-0.2032,-0.0376,0.1657,0.147384,32.561,-401.996841,-401.987927,-401.986983,-402.031554,9
26574,CC1=C(C)C(=N)OC=N1,1.2482,80.68,-0.2267,-0.0436,0.1831,0.136056,31.408,-418.058035,-418.049427,-418.048483,-418.091601,9
26575,Cc1cc[nH]c(=O)c1C,3.8103,83.39,-0.2051,-0.0301,0.175,0.148297,32.34,-402.03796,-402.029143,-402.028199,-402.072586,9
26576,Cc1c(nc[nH]c1=O)C,1.9622,78.62,-0.229,-0.0396,0.1895,0.136778,31.16,-418.095916,-418.087283,-418.086339,-418.129892,9
26577,Cc1ccoc(=O)c1C,4.5898,79.27,-0.2242,-0.0498,0.1744,0.135142,31.553,-421.90168,-421.892956,-421.892012,-421.935783,9
26578,Cc1c(ncoc1=O)C,2.83,74.9,-0.2501,-0.0553,0.1948,0.123694,30.489,-437.961849,-437.953266,-437.952322,-437.995854,9
26579,CC1=C(N)C(=N)OC=C1,2.4752,83.33,-0.1826,-0.0242,0.1584,0.137086,32.139,-418.052405,-418.04407,-418.043126,-418.085091,9
26580,CC1=C(N)C(=N)OC=N1,1.1056,78.96,-0.1986,-0.0347,0.1639,0.125359,31.123,-434.112073,-434.103833,-434.102889,-434.144865,9
26581,Cc1cc[nH]c(=O)c1N,3.0288,81.5,-0.1833,-0.0151,0.1682,0.138216,31.857,-418.092948,-418.084755,-418.083811,-418.125339,9
26582,Cc1c(c(=O)[nH]cn1)N,1.3439,77.22,-0.1996,-0.0251,0.1744,0.12651,30.752,-434.149561,-434.141487,-434.140543,-434.182002,9
26583,Cc1ccoc(=O)c1N,4.1758,77.54,-0.1984,-0.0365,0.162,0.124977,31.069,-437.955961,-437.947804,-437.94686,-437.988495,9
26584,Cc1c(c(=O)ocn1)N,2.8314,73.23,-0.2145,-0.0475,0.167,0.113189,30.101,-454.014673,-454.006594,-454.00565,-454.047325,9
26585,Cc1c(cc[nH]c1=O)N,4.7604,80.45,-0.1957,-0.0134,0.1823,0.138016,32.183,-418.093739,-418.085449,-418.084505,-418.126193,9
26586,CC1=C(N)C=COC1=N,4.4294,82.36,-0.1881,-0.0219,0.1663,0.136858,32.432,-418.052091,-418.043597,-418.042652,-418.085166,9
26587,Cc1c(ccoc1=O)N,6.0093,76.49,-0.21,-0.0301,0.18,0.124782,31.461,-437.959584,-437.951303,-437.950358,-437.992212,9
26588,Cc1c(nc[nH]c1=O)N,3.0883,76.06,-0.2088,-0.0227,0.1861,0.126646,30.904,-434.157167,-434.149038,-434.148094,-434.189606,9
26589,CC1=C(N)N=COC1=N,2.8206,77.99,-0.2005,-0.0323,0.1681,0.125404,31.292,-434.117716,-434.109342,-434.108398,-434.150916,9
26590,Cc1c(ncoc1=O)N,4.5953,72.14,-0.2222,-0.0394,0.1828,0.113231,30.429,-454.02504,-454.016812,-454.015868,-454.057763,9
26591,CC1=C(O)C(=N)NC=N1,3.5204,78.5,-0.2006,-0.0213,0.1793,0.12625,30.366,-434.124199,-434.116224,-434.11528,-434.156748,9
26592,CC1=C(O)C(=N)OC=C1,2.4322,78.73,-0.1992,-0.0311,0.1681,0.124918,30.468,-437.934794,-437.926761,-437.925816,-437.967488,9
26593,CC1=C(O)C(=N)OC=N1,1.301,74.45,-0.217,-0.0424,0.1746,0.113292,29.46,-453.992774,-453.984909,-453.983964,-454.025246,9
26594,Cc1ccoc(=O)c1O,3.5509,72.86,-0.2172,-0.0447,0.1725,0.112775,29.432,-457.836706,-457.828787,-457.827843,-457.869582,9
26595,Cc1c(c(=O)ocn1)O,1.6601,68.69,-0.2356,-0.0564,0.1792,0.101063,28.483,-473.89379,-473.886032,-473.885088,-473.926334,9
26596,CC1=C([O-])C=CNC1=[NH2+],6.7339,79.79,-0.2025,-0.0028,0.1997,0.137711,32.423,-418.074966,-418.066455,-418.065511,-418.107767,9
26597,Cc1c(cc[nH]c1=O)O,5.1848,76.2,-0.2055,-0.0214,0.1841,0.125324,31.0,-437.969536,-437.961228,-437.960283,-438.003073,9
26598,CC1=C(O)C=COC1=N,4.5318,77.97,-0.2001,-0.0306,0.1695,0.124412,31.222,-437.927904,-437.919632,-437.918688,-437.960653,9
26599,CC1=C(O)N=CNC1=N,3.9227,77.45,-0.2009,-0.0261,0.1748,0.126514,30.477,-434.126891,-434.118883,-434.117939,-434.15936,9
26600,Cc1c(=O)[nH]cnc1O,3.5065,71.71,-0.2239,-0.0335,0.1904,0.114436,29.224,-454.036553,-454.028596,-454.027652,-454.069895,9
26601,CC1=C(O)N=COC1=N,2.7283,73.49,-0.2168,-0.0435,0.1733,0.113438,29.592,-453.996923,-453.98899,-453.988046,-454.029466,9
26602,Cc1c(ncoc1=O)O,3.5126,67.87,-0.2406,-0.0526,0.1879,0.101208,28.566,-473.902702,-473.894832,-473.893888,-473.935624,9
26603,NC1=C(N)C(=N)OC=C1,3.3647,80.2,-0.1765,-0.0184,0.158,0.126805,31.442,-434.103898,-434.095901,-434.094957,-434.135965,9
26604,NC1=C(N)C(=N)OC=N1,1.698,76.21,-0.1862,-0.0297,0.1565,0.115276,30.337,-450.16761,-450.159756,-450.158812,-450.19965,9
26605,c1c[nH]c(=O)c(c1N)N,3.8793,78.08,-0.1806,-0.009,0.1716,0.127937,31.146,-434.145263,-434.137405,-434.136461,-434.177121,9
26606,c1[nH]c(=O)c(c(n1)N)N,2.1748,74.07,-0.1906,-0.0194,0.1712,0.11648,29.899,-450.206812,-450.199126,-450.198182,-450.238631,9
26607,c1coc(=O)c(c1N)N,4.9799,74.12,-0.1953,-0.0286,0.1667,0.114716,30.345,-454.00975,-454.001923,-454.000979,-454.041732,9
26608,c1nc(c(c(=O)o1)N)N,3.5387,69.97,-0.206,-0.0394,0.1666,0.103123,29.305,-470.073185,-470.065448,-470.064504,-470.105233,9
26609,NC1=C(O)C(=N)NC=N1,3.0334,76.06,-0.1785,-0.0134,0.1652,0.115715,30.329,-450.179028,-450.17138,-450.170436,-450.210715,9
26610,NC1=C(O)C(=N)OC=C1,3.2815,76.24,-0.1816,-0.0206,0.161,0.114235,30.478,-453.985828,-453.978106,-453.977162,-454.017635,9
26611,NC1=C(O)C(=N)OC=N1,1.8163,72.37,-0.191,-0.0322,0.1588,0.102664,29.492,-470.047873,-470.040281,-470.039337,-470.07964,9
26612,c1coc(=O)c(c1N)O,4.8227,70.27,-0.1986,-0.0307,0.1679,0.102132,29.507,-473.890119,-473.882538,-473.881594,-473.921852,9
26613,c1nc(c(c(=O)o1)O)N,3.3296,66.38,-0.2082,-0.0413,0.1669,0.090451,28.616,-489.952097,-489.944581,-489.943637,-489.983862,9
26614,NC1=C([O-])C=CNC1=[NH2+],6.0894,77.23,-0.1889,-0.004,0.1849,0.127576,31.485,-434.126738,-434.118674,-434.11773,-434.158794,9
26615,c1c[nH]c(=O)c(c1O)N,4.4725,74.64,-0.1778,-0.0097,0.1681,0.114769,30.817,-454.020336,-454.012493,-454.011549,-454.052194,9
26616,NC1=C(O)C=COC1=N,3.8018,76.64,-0.1755,-0.0195,0.1561,0.113606,31.144,-453.978712,-453.970713,-453.969769,-454.010798,9
26617,c1coc(=O)c(c1O)N,5.1213,70.9,-0.1917,-0.0306,0.1611,0.101639,29.929,-473.883478,-473.875721,-473.874776,-473.915382,9
26618,c1[nH]c(=O)c(c(n1)O)N,2.8113,70.64,-0.1907,-0.0227,0.168,0.103817,29.08,-470.08581,-470.078339,-470.077395,-470.117447,9
26619,NC1=C(O)N=COC1=N,2.0591,72.62,-0.1883,-0.0333,0.155,0.102596,29.541,-470.046145,-470.038528,-470.037583,-470.077947,9
26620,c1nc(c(c(=O)o1)N)O,3.2555,66.89,-0.2048,-0.044,0.1608,0.090516,28.403,-489.950456,-489.943008,-489.942064,-489.98219,9
26621,OC1=C(O)C(=N)OC=C1,4.1381,71.78,-0.1915,-0.0287,0.1627,0.101462,29.428,-473.856018,-473.848416,-473.847472,-473.887838,9
26622,OC1=C(O)C(=N)OC=N1,2.9327,67.78,-0.2052,-0.0429,0.1623,0.090383,27.913,-489.922149,-489.91489,-489.913946,-489.953741,9
26623,c1nc(c(c(=O)o1)O)O,2.9557,62.09,-0.2244,-0.0542,0.1702,0.078332,26.784,-509.825143,-509.818054,-509.817109,-509.85667,9
26624,Cc1c([nH]cc1C#C)C,2.8164,90.13,-0.1956,0.0192,0.2148,0.146294,35.133,-364.836788,-364.827118,-364.826174,-364.871793,9
26625,Cc1c([nH]cc1C#N)C,6.4589,83.61,-0.2203,-0.0024,0.2178,0.13646,32.618,-380.945594,-380.936386,-380.935442,-380.980582,9
26626,Cc1c(occ1C#C)C,1.0018,85.24,-0.2118,-0.0021,0.2098,0.133961,33.612,-384.705827,-384.696553,-384.695609,-384.740045,9
26627,Cc1c(occ1C#N)C,4.4549,79.05,-0.2367,-0.0252,0.2115,0.12391,31.296,-400.812213,-400.803351,-400.802407,-400.846249,9
26628,Cc1c(c(c[nH]1)C#C)N,2.4259,87.23,-0.182,0.0192,0.2011,0.13567,34.879,-380.881897,-380.872532,-380.871588,-380.915607,9
26629,Cc1c(c(c[nH]1)C#N)N,5.965,80.7,-0.1984,-0.0014,0.197,0.125753,32.431,-396.990511,-396.981594,-396.980649,-397.024068,9
26630,Cc1c(c(co1)C#C)N,1.4924,82.46,-0.1942,-0.0027,0.1915,0.123123,33.425,-400.750533,-400.74142,-400.740476,-400.784314,9
26631,Cc1c(c(co1)C#N)N,4.1997,76.28,-0.2113,-0.025,0.1863,0.112947,31.208,-416.85669,-416.847928,-416.846984,-416.89051,9
26632,Cc1c(c[nH]c1N)C#C,2.2071,85.54,-0.1971,0.0204,0.2174,0.135392,34.728,-380.882163,-380.872564,-380.87162,-380.917761,9
26633,Cc1c(c[nH]c1N)C#N,5.9079,79.16,-0.2223,-0.0014,0.2209,0.125507,32.244,-396.991012,-396.981885,-396.980941,-397.02641,9
26634,Cc1c(coc1N)C#C,1.1924,81.15,-0.2134,-0.0026,0.2108,0.122861,33.334,-400.75187,-400.742633,-400.741688,-400.786807,9
26635,Cc1c(coc1N)C#N,5.2297,75.77,-0.2084,-0.0207,0.1877,0.112973,31.207,-416.858208,-416.849512,-416.848568,-416.891765,9
26636,Cc1c(c(c[nH]1)C#C)O,2.1213,83.47,-0.1908,0.0125,0.2033,0.123192,33.841,-400.761391,-400.752287,-400.751343,-400.794945,9
26637,Cc1c(c(c[nH]1)C#N)O,5.4555,76.89,-0.2096,-0.0085,0.2011,0.113276,31.367,-416.868737,-416.860072,-416.859128,-416.902135,9
26638,Cc1c(c[nH]c1O)C#C,1.9186,81.42,-0.1858,0.018,0.2038,0.122702,34.169,-400.759747,-400.750388,-400.749444,-400.794042,9
26639,Cc1c(c[nH]c1O)C#N,5.5947,75.23,-0.208,-0.0042,0.2039,0.112859,31.622,-416.868259,-416.859384,-416.85844,-416.902419,9
26640,C#Cc1coc(c1N)N,1.3949,78.47,-0.1931,-0.0014,0.1917,0.112646,32.874,-416.7977,-416.789063,-416.788119,-416.830526,9
26641,c1c(c(c(o1)N)N)C#N,4.8811,72.4,-0.2111,-0.024,0.1871,0.102517,30.617,-432.904148,-432.895922,-432.894977,-432.936783,9
26642,C#Cc1c[nH]c(c1O)N,1.0607,78.72,-0.1935,0.0141,0.2076,0.112546,33.297,-416.805784,-416.796906,-416.795962,-416.838993,9
26643,c1c(c(c([nH]1)N)O)C#N,4.6822,72.3,-0.2126,-0.007,0.2056,0.102574,30.846,-432.913234,-432.904779,-432.903834,-432.946329,9
26644,C#Cc1c[nH]c(c1N)O,0.6995,77.71,-0.1857,0.0149,0.2006,0.112914,32.992,-416.806262,-416.797595,-416.796651,-416.839108,9
26645,c1c(c(c([nH]1)O)N)C#N,4.4047,71.58,-0.2078,-0.0073,0.2005,0.103035,30.465,-432.914673,-432.906512,-432.905568,-432.947242,9
26646,C#Cc1coc(c1N)O,0.7536,74.01,-0.1931,-0.0047,0.1884,0.09972,32.163,-436.671924,-436.663288,-436.662344,-436.70487,9
26647,C#Cc1c[nH]c(c1O)O,0.8793,74.48,-0.1791,0.0119,0.191,0.099368,33.162,-436.681391,-436.672436,-436.671491,-436.714558,9
26648,c1c(c(c([nH]1)O)O)C#N,4.4361,68.28,-0.1983,-0.0096,0.1886,0.089398,30.649,-452.788565,-452.780015,-452.779071,-452.82174,9
26649,Cc1c(c([nH]c1C)C)C,1.6277,92.82,-0.178,0.0539,0.232,0.192361,38.88,-367.278418,-367.267463,-367.266519,-367.314491,9
26650,Cc1c(c(oc1C)C)C,0.5657,88.46,-0.1925,0.0348,0.2273,0.180082,37.377,-387.153047,-387.142518,-387.141574,-387.188442,9
26651,Cc1c(c([nH]c1C)N)C,0.8051,88.25,-0.1795,0.058,0.2375,0.181388,38.509,-383.323602,-383.31266,-383.311716,-383.360237,9
26652,Cc1c(c(oc1C)N)C,0.6734,84.36,-0.1946,0.0336,0.2283,0.169205,37.017,-403.198986,-403.188603,-403.187659,-403.234222,9
26653,Cc1c(c([nH]c1C)O)C,0.5492,84.35,-0.1669,0.0592,0.2262,0.168642,37.953,-403.201734,-403.190966,-403.190021,-403.237537,9
26654,Cc1c([nH]c(c1N)C)C,1.3796,89.03,-0.1776,0.0539,0.2315,0.181391,38.544,-383.321921,-383.310977,-383.310032,-383.358453,9
26655,Cc1c(oc(c1N)C)C,1.3625,85.28,-0.1777,0.0384,0.2161,0.16926,37.112,-403.196811,-403.186419,-403.185475,-403.231973,9
26656,Cc1c(oc(c1N)N)C,0.9564,81.2,-0.1779,0.0377,0.2156,0.158829,36.5,-419.24436,-419.234378,-419.233434,-419.278781,9
26657,Cc1c([nH]c(c1N)O)C,0.7278,80.49,-0.1659,0.0662,0.2321,0.158857,36.765,-419.247805,-419.237702,-419.236758,-419.282563,9
26658,Cc1c(oc(c1N)O)C,0.3918,76.97,-0.1761,0.039,0.2151,0.145899,35.835,-439.11921,-439.109212,-439.108268,-439.153765,9
26659,Cc1c([nH]c(c1O)C)C,1.721,85.47,-0.1698,0.0522,0.2221,0.168429,38.074,-403.201269,-403.190236,-403.189291,-403.238208,9
26660,Cc1c(oc(c1O)C)C,1.8767,81.37,-0.185,0.0328,0.2177,0.156361,36.386,-423.074525,-423.064061,-423.063117,-423.110173,9
26661,Cc1c([nH]c(c1O)N)C,0.8951,80.7,-0.1716,0.0567,0.2283,0.157817,37.548,-419.245317,-419.234516,-419.233572,-419.281953,9
26662,Cc1c(oc(c1O)N)C,0.671,77.76,-0.1712,0.0426,0.2139,0.145701,35.992,-439.118219,-439.108098,-439.107154,-439.153018,9
26663,Cc1c([nH]c(c1O)O)C,1.2126,76.68,-0.1662,0.0602,0.2264,0.145546,36.613,-439.122063,-439.111819,-439.110875,-439.156992,9
26664,Cc1c(c([nH]c1N)C)N,1.4591,84.44,-0.1799,0.058,0.2379,0.170655,38.094,-399.366863,-399.356114,-399.35517,-399.402967,9
26665,Cc1c(c(oc1N)C)N,0.6854,81.87,-0.1613,0.0538,0.215,0.15846,36.863,-419.242635,-419.232423,-419.231479,-419.277366,9
26666,Cc1c(c([nH]c1O)C)N,1.123,80.99,-0.1575,0.0599,0.2174,0.157859,37.764,-419.245212,-419.234617,-419.233673,-419.280307,9
26667,Cc1c(c(c([nH]1)C)N)N,2.0239,85.87,-0.1603,0.0518,0.212,0.170687,38.355,-399.366296,-399.355568,-399.354624,-399.401812,9
26668,Cc1c(c(c(o1)C)N)N,0.9462,81.95,-0.174,0.0433,0.2174,0.158657,36.62,-419.241352,-419.231201,-419.230256,-419.276147,9
26669,Cc1c(c(c(o1)N)N)N,0.3812,77.88,-0.1746,0.0427,0.2172,0.148196,36.044,-435.288733,-435.278963,-435.278018,-435.322795,9
26670,Cc1c(c(c([nH]1)O)N)N,1.5951,77.03,-0.1563,0.0643,0.2206,0.147875,36.686,-435.291222,-435.281182,-435.280238,-435.32555,9
26671,Cc1c(c(c(o1)O)N)N,0.9074,73.29,-0.1675,0.0492,0.2167,0.135264,35.49,-455.164564,-455.154684,-455.15374,-455.199003,9
26672,Cc1c(c(c([nH]1)C)O)N,3.0502,81.67,-0.1687,0.0465,0.2152,0.158608,36.964,-419.246993,-419.236735,-419.235791,-419.281894,9
26673,Cc1c(c(c([nH]1)N)O)N,2.1454,76.92,-0.1707,0.0506,0.2213,0.147999,36.437,-435.291192,-435.281179,-435.280234,-435.325693,9
26674,Cc1c(c(c(o1)N)O)N,1.3123,74.29,-0.1638,0.0499,0.2138,0.135118,35.567,-455.16271,-455.15284,-455.151896,-455.197168,9
26675,Cc1c(c(c([nH]1)O)O)N,2.1752,73.02,-0.1578,0.0546,0.2123,0.13487,36.227,-455.166954,-455.156852,-455.155908,-455.201495,9
26676,Cc1c(c([nH]c1N)O)C,0.5708,79.71,-0.168,0.0587,0.2267,0.157831,37.578,-419.246348,-419.235746,-419.234801,-419.281968,9
26677,Cc1c(c([nH]c1N)O)N,1.7631,75.87,-0.1669,0.0673,0.2342,0.147962,36.45,-435.292485,-435.282546,-435.281602,-435.326866,9
26678,Cc1c(c([nH]c1N)O)O,1.5284,72.17,-0.1673,0.0592,0.2265,0.134712,36.255,-455.166756,-455.156703,-455.155759,-455.201251,9
26679,Cc1c(c(oc1N)N)C,1.5154,80.39,-0.1927,0.0345,0.2272,0.158236,36.734,-419.244896,-419.234607,-419.233663,-419.280081,9
26680,Cc1c(c(oc1N)N)N,2.0558,77.63,-0.1672,0.0481,0.2152,0.147801,36.302,-435.290495,-435.280484,-435.27954,-435.325941,9
26681,Cc1c(c(oc1N)N)O,0.3562,73.75,-0.1722,0.0416,0.2138,0.134871,35.645,-455.164484,-455.154582,-455.153638,-455.198862,9
26682,Cc1c(c(oc1N)O)C,1.6774,76.38,-0.1817,0.0437,0.2254,0.145837,35.914,-439.12354,-439.113537,-439.112592,-439.158079,9
26683,Cc1c(c(oc1N)O)N,0.7649,72.93,-0.1767,0.0382,0.2148,0.135018,35.517,-455.165258,-455.155447,-455.154503,-455.199464,9
26684,Cc1c(c(oc1N)O)O,2.2593,69.03,-0.1851,0.0339,0.219,0.122534,34.54,-475.04211,-475.032564,-475.03162,-475.076096,9
26685,Cc1c(c([nH]c1N)C)O,1.8169,81.06,-0.1708,0.0554,0.2263,0.157668,37.643,-419.246273,-419.235428,-419.234484,-419.282786,9
26686,Cc1c(c(oc1N)C)O,0.9966,77.34,-0.1866,0.0316,0.2182,0.145396,36.054,-439.120968,-439.110593,-439.109649,-439.156912,9
26687,Cc1c(c([nH]c1O)C)O,1.7874,76.96,-0.1633,0.0503,0.2136,0.144995,37.06,-439.123718,-439.113067,-439.112123,-439.159255,9
26688,Cc1c(c(c([nH]1)O)N)O,2.924,73.03,-0.1612,0.0453,0.2065,0.135181,35.993,-455.168579,-455.15872,-455.157776,-455.202658,9
26689,Cc1c(c(c([nH]1)C)O)O,2.3607,77.69,-0.1739,0.0467,0.2205,0.145556,36.589,-439.122593,-439.112315,-439.111371,-439.157454,9
26690,Cc1c(c(c([nH]1)N)O)O,1.6941,73.7,-0.1647,0.0505,0.2152,0.134945,36.127,-455.16606,-455.156039,-455.155095,-455.200415,9
26691,Cc1c(c(c(o1)N)O)O,1.9525,69.8,-0.1873,0.0329,0.2203,0.1231,34.23,-475.044136,-475.034776,-475.033832,-475.077778,9
26692,Cc1c(c(c([nH]1)O)O)O,1.4942,69.03,-0.1659,0.047,0.213,0.122415,35.301,-475.043658,-475.033876,-475.032931,-475.077664,9
26693,Cc1c(c([nH]c1O)N)O,1.7464,72.19,-0.1632,0.0477,0.2109,0.134273,36.638,-455.167423,-455.156936,-455.155992,-455.202848,9
26694,Cc1c(c([nH]c1O)O)C,1.2116,75.67,-0.1669,0.0553,0.2223,0.144839,36.994,-439.122802,-439.112198,-439.111253,-439.158447,9
26695,Cc1c(c([nH]c1O)O)N,0.3979,72.39,-0.1583,0.0553,0.2135,0.134655,36.364,-455.165414,-455.155364,-455.15442,-455.199694,9
26696,Cc1c(c([nH]c1O)O)O,1.6502,67.9,-0.1573,0.051,0.2083,0.121754,35.825,-475.042912,-475.032753,-475.031809,-475.077623,9
26697,Cc1c(c(oc1O)N)N,1.6922,73.16,-0.1707,0.0521,0.2228,0.135468,35.365,-455.169563,-455.159942,-455.158998,-455.203459,9
26698,Cc1c(c(oc1O)N)O,1.4191,69.27,-0.1789,0.0472,0.2261,0.122323,34.858,-475.042862,-475.033157,-475.032213,-475.077038,9
26699,Cc1c(c(oc1O)O)C,0.8968,72.23,-0.182,0.044,0.226,0.133011,35.091,-458.999574,-458.989636,-458.988691,-459.034156,9
26700,Cc1c(c(oc1O)O)N,0.7302,68.64,-0.1703,0.0512,0.2214,0.12243,34.703,-475.042826,-475.033094,-475.03215,-475.077197,9
26701,c1(c(c(oc1N)N)N)N,1.1152,73.81,-0.1748,0.0423,0.2172,0.13769,35.492,-451.336102,-451.326692,-451.325748,-451.369499,9
26702,c1(c(c(oc1N)O)N)N,1.4861,69.46,-0.1666,0.0528,0.2194,0.124608,35.078,-471.211891,-471.202341,-471.201396,-471.245723,9
26703,c1(c(c(oc1N)N)O)N,0.9803,70.32,-0.1649,0.0494,0.2143,0.124685,34.979,-471.210351,-471.200919,-471.199975,-471.243915,9
26704,c1(c(c([nH]c1O)N)O)N,2.4263,68.31,-0.1629,0.0449,0.2078,0.124647,35.456,-471.212353,-471.202808,-471.201863,-471.245893,9
26705,c1(c(c([nH]c1N)N)O)O,1.09,68.99,-0.1652,0.0517,0.2169,0.124233,35.697,-471.209865,-471.200043,-471.199099,-471.243909,9
26706,c1(c(c(oc1N)N)O)O,1.5237,66.23,-0.1696,0.0427,0.2123,0.112102,34.094,-491.087923,-491.078578,-491.077634,-491.121521,9
26707,c1(c(c([nH]c1N)O)O)O,1.4237,64.39,-0.1673,0.045,0.2123,0.111751,34.831,-491.087388,-491.07787,-491.076926,-491.120967,9
26708,c1(c(c([nH]c1O)O)N)N,2.2671,67.77,-0.1553,0.0572,0.2126,0.125021,35.03,-471.213606,-471.204235,-471.203291,-471.246948,9
26709,c1(c(c([nH]c1O)O)O)N,1.0856,64.82,-0.1607,0.0504,0.2111,0.111538,34.899,-491.085867,-491.076345,-491.0754,-491.11949,9
26710,c1(c(c(oc1O)O)N)N,0.1922,65.29,-0.1716,0.0462,0.2178,0.111971,34.063,-491.085681,-491.07635,-491.075406,-491.119321,9
26711,c1(c(c([nH]c1O)O)O)O,0.9365,60.13,-0.1576,0.0461,0.2037,0.098452,34.612,-510.962266,-510.952516,-510.951572,-510.996277,9
26712,Cc1c([nH]cc1C=O)C,4.9764,83.78,-0.2123,-0.0262,0.1861,0.147264,33.239,-402.016204,-402.006909,-402.005964,-402.050575,9
26713,Cc1c(occ1C=O)C,3.7161,78.74,-0.2281,-0.0456,0.1825,0.13458,32.027,-421.882728,-421.873674,-421.87273,-421.916771,9
26714,Cc1c(c(c[nH]1)C=O)N,4.9362,81.03,-0.1901,-0.024,0.1661,0.136094,33.255,-418.060545,-418.051228,-418.050284,-418.094926,9
26715,Cc1c(c(co1)C=O)N,4.2129,75.89,-0.2076,-0.0444,0.1632,0.123668,31.826,-437.92671,-437.917796,-437.916852,-437.960483,9
26716,Cc1c(c[nH]c1N)C=O,4.8004,79.29,-0.2145,-0.0262,0.1883,0.136317,32.885,-418.061711,-418.052518,-418.051574,-418.09596,9
26717,Cc1c(coc1N)C=O,3.6522,74.72,-0.2305,-0.0454,0.1852,0.123457,31.781,-437.929201,-437.920195,-437.919251,-437.963461,9
26718,Cc1c(c(c[nH]1)C=O)O,6.1972,76.65,-0.2044,-0.0236,0.1808,0.123629,32.216,-437.937837,-437.928769,-437.927825,-437.972163,9
26719,Cc1c(c[nH]c1O)C=O,4.5249,75.43,-0.1999,-0.0286,0.1713,0.123554,32.265,-437.939116,-437.930072,-437.929128,-437.97315,9
26720,c1c(c(c(o1)N)N)C=O,4.1092,71.97,-0.2071,-0.0437,0.1633,0.113211,31.231,-453.974823,-453.966352,-453.965408,-454.007766,9
26721,c1c(c(c([nH]1)N)O)C=O,3.4833,72.56,-0.2056,-0.0312,0.1744,0.112817,31.73,-453.983438,-453.97458,-453.973635,-454.017154,9
26722,c1c(c(c(o1)N)O)C=O,4.8209,67.71,-0.221,-0.0452,0.1758,0.101001,29.88,-473.852486,-473.84435,-473.843406,-473.885202,9
26723,c1c(c(c([nH]1)O)N)C=O,4.6117,72.51,-0.1926,-0.0268,0.1658,0.11291,31.855,-453.981573,-453.972901,-453.971956,-454.014671,9
26724,c1c(c(c(o1)O)N)C=O,3.5705,67.63,-0.2065,-0.0478,0.1587,0.100296,30.507,-473.848523,-473.840058,-473.839114,-473.881594,9
26725,c1c(c(c([nH]1)O)O)C=O,5.8409,68.17,-0.2056,-0.0272,0.1783,0.10053,30.747,-473.857738,-473.849378,-473.848434,-473.890528,9
26726,Cc1ccn(c1C)C=O,3.0127,83.69,-0.2152,-0.0321,0.183,0.147371,32.607,-402.019665,-402.010699,-402.009755,-402.053476,9
26727,Cc1c(n(cn1)C=O)C,3.4551,78.75,-0.2306,-0.0478,0.1828,0.135917,31.441,-418.078438,-418.069656,-418.068712,-418.111996,9
26728,Cc1c(ccn1C=O)N,3.7846,81.23,-0.1922,-0.0273,0.1649,0.136478,32.486,-418.065039,-418.056199,-418.055255,-418.098493,9
26729,Cc1ccn(c1N)C=O,3.9771,79.71,-0.208,-0.0261,0.1819,0.136284,32.429,-418.065809,-418.056845,-418.055901,-418.09962,9
26730,Cc1c(n(cn1)C=O)N,4.1175,74.69,-0.2251,-0.0421,0.183,0.124738,31.284,-434.123945,-434.115086,-434.114142,-434.157856,9
26731,Cc1c(ncn1C=O)N,3.5996,76.39,-0.2007,-0.0442,0.1565,0.125098,31.248,-434.127088,-434.118441,-434.117497,-434.160352,9
26732,Cc1c(ccn1C=O)O,2.706,76.31,-0.2034,-0.0328,0.1706,0.123931,31.521,-437.942992,-437.934356,-437.933411,-437.976158,9
26733,Cc1ccn(c1O)C=O,4.0088,75.68,-0.2016,-0.0263,0.1754,0.123462,31.723,-437.943444,-437.934528,-437.933584,-437.97758,9
26734,Cc1c(n(cn1)C=O)O,3.868,71.0,-0.2175,-0.0433,0.1741,0.112023,30.511,-454.00039,-453.991698,-453.990753,-454.034064,9
26735,Cc1c(ncn1C=O)O,2.0107,71.52,-0.2148,-0.0506,0.1642,0.112881,29.95,-454.007717,-453.999453,-453.998508,-454.040553,9
26736,c1cn(c(c1N)N)C=O,4.781,76.88,-0.1935,-0.0215,0.172,0.12568,32.201,-434.110906,-434.102304,-434.10136,-434.143816,9
26737,c1nc(c(n1C=O)N)N,4.5196,71.96,-0.2017,-0.0383,0.1634,0.114278,30.966,-450.172317,-450.163878,-450.162934,-450.205183,9
26738,c1cn(c(c1O)N)C=O,3.7975,71.9,-0.2051,-0.0271,0.178,0.112921,31.243,-453.988036,-453.979376,-453.978432,-454.021586,9
26739,c1cn(c(c1N)O)C=O,3.4877,73.28,-0.1939,-0.0275,0.1664,0.113071,31.175,-453.986851,-453.978451,-453.977506,-454.019618,9
26740,c1nc(c(n1C=O)O)N,3.0944,66.84,-0.2172,-0.0446,0.1726,0.102045,29.435,-470.048927,-470.040835,-470.03989,-470.0816,9
26741,c1nc(c(n1C=O)N)O,2.8314,67.04,-0.217,-0.0452,0.1718,0.102005,29.614,-470.052456,-470.044261,-470.043317,-470.085305,9
26742,c1cn(c(c1O)O)C=O,3.7005,67.86,-0.1971,-0.0295,0.1676,0.10029,30.456,-473.86343,-473.8551,-473.854156,-473.89622,9
26743,c1nc(c(n1C=O)O)O,2.6416,63.5,-0.2028,-0.0475,0.1553,0.088748,29.362,-489.926105,-489.917788,-489.916844,-489.959109,9
26744,Cc1cc2n(c1C)CC2,1.8157,89.79,-0.1831,0.0557,0.2387,0.171294,33.11,-366.028878,-366.019731,-366.018786,-366.063441,9
26745,Cc1c(n2c(n1)CC2)C,3.4972,85.1,-0.198,0.0473,0.2453,0.159933,31.947,-382.090785,-382.081816,-382.080871,-382.125579,9
26746,Cc1c(cc2n1CC2)N,1.1927,86.19,-0.1676,0.0508,0.2183,0.160497,32.873,-382.072558,-382.06359,-382.062646,-382.106602,9
26747,Cc1cc2n(c1N)CC2,1.0256,85.83,-0.179,0.0607,0.2397,0.160369,32.83,-382.072723,-382.063587,-382.062643,-382.107934,9
26748,Cc1c(cc2n1CC2)O,1.8013,81.84,-0.174,0.0466,0.2206,0.147997,31.994,-401.951642,-401.942921,-401.941977,-401.985107,9
26749,Cc1cc2n(c1O)CC2,0.6647,81.84,-0.172,0.0547,0.2267,0.148037,31.904,-401.950278,-401.941593,-401.940649,-401.983745,9
26750,Cc1c(n2c(n1)CC2)O,2.3079,77.31,-0.1875,0.0434,0.2309,0.136537,30.772,-418.010632,-418.002124,-418.00118,-418.04405,9
26751,Cc1c(nc2n1CC2)O,2.9083,77.27,-0.1849,0.0342,0.2191,0.137138,30.384,-418.019685,-418.011416,-418.010472,-418.052699,9
26752,c1c2n(c(c1O)N)CC2,0.969,77.71,-0.1706,0.0498,0.2205,0.137109,31.647,-417.994702,-417.985985,-417.985041,-418.028835,9
26753,c1c2n(c(c1N)O)CC2,1.4672,78.35,-0.1681,0.0434,0.2116,0.137443,31.431,-417.993185,-417.984911,-417.983967,-418.025719,9
26754,C1Cn2c1nc(c2O)N,1.4627,73.18,-0.1867,0.043,0.2297,0.126692,29.616,-434.059775,-434.051894,-434.05095,-434.092181,9
26755,C1Cn2c1nc(c2N)O,1.9492,73.01,-0.1859,0.0382,0.2241,0.126263,30.061,-434.062252,-434.054055,-434.053111,-434.095342,9
26756,OC1=C(O)N2CCC2=C1,3.2363,73.66,-0.1795,0.0361,0.2156,0.125203,30.154,-437.870813,-437.862948,-437.862004,-437.902935,9
26757,C1Cn2c1nc(c2O)O,1.5659,69.38,-0.1767,0.0282,0.2049,0.113481,29.463,-453.937193,-453.929205,-453.92826,-453.969587,9
26758,Cc1cc([nH]c1C)C#C,1.8856,94.62,-0.1897,0.004,0.1938,0.146284,35.032,-364.837602,-364.827929,-364.826984,-364.872811,9
26759,Cc1cc([nH]c1C)C#N,5.1305,87.29,-0.2172,-0.0178,0.1994,0.136336,32.604,-380.943925,-380.934714,-380.93377,-380.978746,9
26760,Cc1cc(oc1C)C#C,1.4635,90.48,-0.2035,-0.0138,0.1897,0.133832,33.553,-384.706509,-384.697258,-384.696313,-384.740699,9
26761,Cc1cc(oc1C)C#N,5.4748,83.22,-0.2333,-0.0377,0.1957,0.123721,31.267,-400.8104,-400.801539,-400.800595,-400.844516,9
26762,Cc1c(nc([nH]1)C#C)C,3.6099,89.91,-0.2047,-0.0105,0.1941,0.134938,33.63,-380.896683,-380.887364,-380.88642,-380.931114,9
26763,Cc1c(nc([nH]1)C#N)C,6.0417,82.98,-0.2323,-0.0346,0.1976,0.124735,31.399,-397.000414,-396.991469,-396.990524,-397.034853,9
26764,Cc1c(oc(n1)C#C)C,1.9654,85.69,-0.2213,-0.0305,0.1908,0.12244,32.257,-400.766523,-400.757548,-400.756604,-400.800336,9
26765,Cc1c(oc(n1)C#N)C,5.645,78.91,-0.2503,-0.0565,0.1938,0.112076,30.185,-416.867288,-416.858659,-416.857715,-416.901,9
26766,Cc1c(cc([nH]1)C#C)N,1.6895,91.59,-0.1767,0.0052,0.1819,0.135455,34.897,-380.881398,-380.871929,-380.870985,-380.915465,9
26767,Cc1c(cc([nH]1)C#N)N,5.1962,84.46,-0.1988,-0.0164,0.1824,0.125532,32.479,-396.987976,-396.978988,-396.978044,-397.021774,9
26768,Cc1c(cc(o1)C#C)N,2.2158,87.63,-0.1888,-0.0127,0.1761,0.12293,33.39,-400.750089,-400.740999,-400.740055,-400.783881,9
26769,Cc1c(cc(o1)C#N)N,6.0381,80.56,-0.2122,-0.0363,0.1759,0.112828,31.115,-416.85414,-416.845466,-416.844521,-416.887772,9
26770,Cc1c(nc([nH]1)C#C)N,3.1888,87.51,-0.1851,-0.0097,0.1754,0.124309,33.329,-396.944465,-396.935412,-396.934468,-396.978025,9
26771,Cc1c(nc([nH]1)C#N)N,5.9612,80.7,-0.2074,-0.033,0.1744,0.114179,31.072,-413.048482,-413.039865,-413.038921,-413.081815,9
26772,Cc1c(nc(o1)C#C)N,2.0392,83.4,-0.1985,-0.0301,0.1685,0.11162,32.048,-416.813561,-416.804719,-416.803774,-416.84712,9
26773,Cc1c(nc(o1)C#N)N,5.8936,76.78,-0.2216,-0.0555,0.1661,0.101255,29.995,-432.914613,-432.906139,-432.905195,-432.948004,9
26774,Cc1cc([nH]c1N)C#C,2.4101,91.41,-0.1774,0.0095,0.1869,0.135481,34.826,-380.88291,-380.873483,-380.872539,-380.916949,9
26775,Cc1cc([nH]c1N)C#N,6.0579,84.6,-0.1985,-0.0103,0.1882,0.125541,32.46,-396.989977,-396.981023,-396.980079,-397.023751,9
26776,Cc1c([nH]c(n1)C#C)N,3.6911,86.7,-0.193,-0.0061,0.1869,0.124058,33.394,-396.941094,-396.931961,-396.931016,-396.974942,9
26777,Cc1c([nH]c(n1)C#N)N,6.7886,80.45,-0.2139,-0.0285,0.1854,0.113872,31.209,-413.04544,-413.036724,-413.03578,-413.079092,9
26778,Cc1cc(oc1N)C#C,2.3738,88.47,-0.1805,-0.0028,0.1777,0.122844,33.564,-400.753931,-400.744731,-400.743787,-400.787937,9
26779,Cc1cc(oc1N)C#N,6.3835,81.37,-0.2052,-0.0248,0.1804,0.112826,31.21,-416.859114,-416.850364,-416.84942,-416.893136,9
26780,Cc1c(oc(n1)C#C)N,3.1251,84.3,-0.1957,-0.0217,0.174,0.111349,32.25,-416.812599,-416.803682,-416.802738,-416.846388,9
26781,Cc1c(oc(n1)C#N)N,6.7833,77.73,-0.22,-0.0459,0.174,0.101066,30.148,-432.91458,-432.906068,-432.905124,-432.948166,9
26782,Cc1c(cc([nH]1)C#C)O,0.6338,87.35,-0.1823,0.0006,0.1829,0.122793,34.068,-400.760112,-400.750792,-400.749848,-400.794125,9
26783,Cc1c(cc([nH]1)C#N)O,4.0051,80.26,-0.2076,-0.0218,0.1858,0.112877,31.592,-416.866084,-416.857244,-416.8563,-416.899909,9
26784,Cc1c(cc(o1)C#C)O,1.5448,83.44,-0.1969,-0.0184,0.1786,0.11026,32.507,-420.627445,-420.618474,-420.61753,-420.661141,9
26785,Cc1c(nc([nH]1)C#C)O,2.6553,83.26,-0.1937,-0.0157,0.1781,0.112054,32.116,-416.825935,-416.81723,-416.816286,-416.859208,9
26786,Cc1c(nc([nH]1)C#N)O,4.712,76.46,-0.2191,-0.0398,0.1793,0.10187,29.846,-432.929231,-432.920929,-432.919985,-432.962383,9
26787,Cc1c(nc(o1)C#C)O,0.5289,79.25,-0.2105,-0.037,0.1735,0.09941,30.759,-436.693457,-436.685019,-436.684075,-436.7265,9
26788,Cc1c(nc(o1)C#N)O,4.3495,72.65,-0.2368,-0.0632,0.1736,0.08902,28.683,-452.793621,-452.785542,-452.784598,-452.826516,9
26789,Cc1cc([nH]c1O)C#C,1.913,86.63,-0.1796,0.0101,0.1897,0.122794,34.001,-400.761278,-400.751992,-400.751048,-400.79541,9
26790,Cc1cc([nH]c1O)C#N,5.7947,79.52,-0.2067,-0.0119,0.1947,0.112984,31.447,-416.867826,-416.85907,-416.858126,-416.901603,9
26791,Cc1c([nH]c(n1)C#C)O,2.967,82.29,-0.1948,-0.0067,0.1881,0.111347,32.568,-416.818543,-416.809546,-416.808602,-416.852626,9
26792,Cc1c([nH]c(n1)C#N)O,6.2183,75.6,-0.2217,-0.0309,0.1907,0.101203,30.239,-432.922428,-432.913838,-432.912894,-432.956874,9
26793,c1c([nH]c(c1N)N)C#N,5.2977,80.93,-0.1958,-0.0099,0.1859,0.115164,31.775,-413.034779,-413.026239,-413.025295,-413.067721,9
26794,C#Cc1cc(c(o1)N)N,1.4558,83.48,-0.1887,-0.0134,0.1753,0.112504,32.763,-416.797814,-416.789157,-416.788213,-416.830716,9
26795,c1c(oc(c1N)N)C#N,6.0747,77.84,-0.204,-0.0256,0.1784,0.102424,30.533,-432.902935,-432.89467,-432.893726,-432.935682,9
26796,C#Cc1[nH]c(c(n1)N)N,2.843,83.63,-0.1866,-0.0057,0.1809,0.113711,32.72,-412.988692,-412.979927,-412.978983,-413.021825,9
26797,C(#N)c1[nH]c(c(n1)N)N,5.8311,77.17,-0.2087,-0.0282,0.1805,0.103499,30.518,-429.093283,-429.084926,-429.083982,-429.126218,9
26798,C#Cc1nc(c(o1)N)N,2.0388,80.67,-0.1947,-0.0228,0.1719,0.100992,31.54,-432.85946,-432.850957,-432.850013,-432.892353,9
26799,C(#N)c1nc(c(o1)N)N,5.992,74.22,-0.2181,-0.0468,0.1712,0.090626,29.484,-448.96154,-448.953407,-448.952463,-448.994263,9
26800,C#Cc1cc(c([nH]1)N)O,0.9275,83.31,-0.177,0.0045,0.1815,0.112,33.707,-416.804316,-416.79516,-416.794216,-416.837966,9
26801,c1c([nH]c(c1O)N)C#N,4.9125,77.05,-0.1964,-0.0163,0.1801,0.102022,31.344,-432.910838,-432.902153,-432.901209,-432.944161,9
26802,C#Cc1cc(c(o1)N)O,1.6474,81.07,-0.1803,-0.0082,0.1721,0.099366,32.351,-436.672833,-436.664076,-436.663132,-436.705979,9
26803,C#Cc1[nH]c(c(n1)O)N,1.8782,78.15,-0.1959,-0.0133,0.1826,0.101138,31.685,-432.869595,-432.860927,-432.859983,-432.903478,9
26804,C(#N)c1[nH]c(c(n1)O)N,5.1936,72.8,-0.2123,-0.0361,0.1762,0.090953,29.569,-448.973077,-448.964905,-448.963961,-449.005952,9
26805,C#Cc1nc(c(o1)N)O,1.7174,77.78,-0.1894,-0.0297,0.1597,0.088221,30.855,-452.737147,-452.728717,-452.727773,-452.770025,9
26806,C(#N)c1nc(c(o1)N)O,5.6276,71.7,-0.2104,-0.0529,0.1575,0.077852,28.832,-468.838657,-468.830611,-468.829666,-468.871295,9
26807,C#Cc1cc(c([nH]1)O)N,1.3215,82.64,-0.1787,0.0095,0.1882,0.112954,32.811,-416.807599,-416.799009,-416.798065,-416.840359,9
26808,c1c([nH]c(c1N)O)C#N,5.1943,75.62,-0.206,-0.0127,0.1933,0.103062,30.274,-432.914273,-432.906175,-432.905231,-432.946802,9
26809,C#Cc1[nH]c(c(n1)N)O,1.7198,78.37,-0.1946,-0.008,0.1866,0.101496,31.423,-432.867475,-432.859125,-432.858181,-432.90014,9
26810,C(#N)c1[nH]c(c(n1)N)O,5.1929,71.72,-0.2218,-0.0322,0.1897,0.091317,29.116,-448.97141,-448.963478,-448.962534,-449.003894,9
26811,C#Cc1cc(c(o1)O)N,1.4049,80.05,-0.1801,-0.0094,0.1707,0.09923,32.382,-436.673395,-436.664365,-436.663421,-436.707571,9
26812,C#Cc1cc(c([nH]1)O)O,1.4785,78.82,-0.1776,0.0061,0.1837,0.099547,32.755,-436.681535,-436.672771,-436.671827,-436.714534,9
26813,c1c([nH]c(c1O)O)C#N,5.0543,72.01,-0.2033,-0.0163,0.187,0.089671,30.213,-452.787835,-452.779571,-452.778626,-452.820593,9
26814,C#Cc1[nH]c(c(n1)O)O,1.7521,75.48,-0.1843,-0.0111,0.1732,0.088313,31.321,-452.745069,-452.736608,-452.735664,-452.777813,9
26815,C(#N)c1[nH]c(c(n1)O)O,5.035,68.9,-0.2099,-0.0352,0.1747,0.078264,28.899,-468.848678,-468.840716,-468.839772,-468.881125,9
26816,Cc1cc([nH]c1C)C=O,3.4453,88.04,-0.2131,-0.0378,0.1753,0.147219,32.995,-402.024217,-402.014886,-402.013941,-402.05924,9
26817,Cc1cc(oc1C)C=O,4.6198,83.66,-0.2299,-0.0516,0.1783,0.134418,31.92,-421.886848,-421.877769,-421.876825,-421.921291,9
26818,Cc1c(nc([nH]1)C=O)C,6.2382,84.32,-0.2276,-0.0525,0.1751,0.135151,32.14,-418.073531,-418.0643,-418.063356,-418.108683,9
26819,Cc1c(oc(n1)C=O)C,4.0724,79.17,-0.2444,-0.0693,0.1751,0.122876,30.855,-437.946539,-437.937664,-437.936719,-437.980665,9
26820,Cc1c(cc([nH]1)C=O)N,4.9254,86.24,-0.1947,-0.0348,0.16,0.136112,33.122,-418.063555,-418.054404,-418.05346,-418.09751,9
26821,Cc1c(cc(o1)C=O)N,5.2673,81.33,-0.2077,-0.05,0.1576,0.123508,31.764,-437.930724,-437.921838,-437.920894,-437.964644,9
26822,Cc1c(nc([nH]1)C=O)N,6.1231,82.82,-0.2029,-0.0493,0.1536,0.124699,31.761,-434.122675,-434.113851,-434.112906,-434.156304,9
26823,Cc1c(nc(o1)C=O)N,5.2346,78.21,-0.216,-0.0679,0.148,0.11198,30.672,-453.991691,-453.983015,-453.982071,-454.02533,9
26824,Cc1cc([nH]c1N)C=O,4.6277,86.37,-0.1907,-0.0271,0.1636,0.136497,32.903,-418.071773,-418.062764,-418.06182,-418.105574,9
26825,Cc1c([nH]c(n1)C=O)N,7.0205,82.52,-0.2076,-0.0451,0.1626,0.124338,31.962,-434.119214,-434.110277,-434.109333,-434.153131,9
26826,Cc1cc(oc1N)C=O,5.5872,82.67,-0.2013,-0.0376,0.1638,0.123614,31.786,-437.937446,-437.928588,-437.927644,-437.971558,9
26827,Cc1c(oc(n1)C=O)N,5.3732,78.97,-0.2142,-0.0574,0.1568,0.11192,30.788,-453.995377,-453.986679,-453.985735,-454.029292,9
26828,Cc1c(cc([nH]1)C=O)O,3.6867,81.85,-0.2043,-0.0401,0.1642,0.123481,32.184,-437.942195,-437.93318,-437.932236,-437.976462,9
26829,Cc1c(nc([nH]1)C=O)O,5.0836,78.27,-0.2151,-0.0557,0.1593,0.112482,30.456,-454.003989,-453.995516,-453.994572,-454.037359,9
26830,Cc1c(nc(o1)C=O)O,3.7622,73.75,-0.231,-0.075,0.156,0.099737,29.346,-473.8714,-473.863101,-473.862157,-473.904628,9
26831,Cc1cc([nH]c1O)C=O,4.6618,80.77,-0.2033,-0.0321,0.1712,0.123985,31.735,-437.949347,-437.940531,-437.939587,-437.983367,9
26832,Cc1c([nH]c(n1)C=O)O,6.0695,77.14,-0.217,-0.0486,0.1684,0.111774,30.927,-453.996511,-453.987753,-453.986809,-454.030729,9
26833,c1c([nH]c(c1N)N)C=O,4.2063,82.64,-0.1895,-0.0278,0.1616,0.126126,32.166,-434.116792,-434.108197,-434.107253,-434.149825,9
26834,c1c(oc(c1N)N)C=O,5.515,79.07,-0.1998,-0.0381,0.1616,0.113173,31.168,-453.981257,-453.972811,-453.971867,-454.014261,9
26835,C(=O)c1[nH]c(c(n1)N)N,6.1896,79.9,-0.1991,-0.0437,0.1554,0.113933,31.311,-450.167783,-450.159177,-450.158233,-450.201015,9
26836,C(=O)c1nc(c(o1)N)N,4.8327,75.61,-0.2108,-0.0579,0.153,0.101453,30.145,-470.042383,-470.034028,-470.033084,-470.075458,9
26837,c1c([nH]c(c1O)N)C=O,4.5901,79.39,-0.1899,-0.0327,0.1573,0.112664,32.008,-453.987763,-453.978943,-453.977998,-454.021146,9
26838,c1c(oc(c1O)N)C=O,5.0246,75.49,-0.1999,-0.0421,0.1578,0.100018,30.71,-473.856238,-473.847729,-473.846785,-473.889464,9
26839,C(=O)c1[nH]c(c(n1)O)N,5.4993,75.59,-0.2036,-0.0503,0.1533,0.101559,30.274,-470.048406,-470.040078,-470.039134,-470.081361,9
26840,C(=O)c1nc(c(o1)N)O,5.4022,73.61,-0.2052,-0.0633,0.142,0.088698,29.444,-489.917415,-489.909253,-489.908309,-489.950156,9
26841,c1c([nH]c(c1N)O)C=O,4.6182,76.87,-0.2029,-0.0328,0.1701,0.114065,30.554,-453.996124,-453.987971,-453.987027,-454.028775,9
26842,C(=O)c1[nH]c(c(n1)N)O,4.8618,73.22,-0.2174,-0.0496,0.1677,0.101777,29.843,-470.04608,-470.037884,-470.03694,-470.078951,9
26843,c1c([nH]c(c1O)O)C=O,4.3161,73.38,-0.1995,-0.0354,0.164,0.100668,30.5,-473.870117,-473.861789,-473.860845,-473.903033,9
26844,C(=O)c1[nH]c(c(n1)O)O,4.9599,70.8,-0.2064,-0.0506,0.1558,0.088954,29.465,-489.924668,-489.916579,-489.915635,-489.957273,9
26845,CC1=C(C)C=CC(=N)O1,3.8274,86.96,-0.203,-0.0387,0.1643,0.147314,32.662,-401.998771,-401.9899,-401.988955,-402.032661,9
26846,Cc1ccc(=O)[nH]c1C,4.7518,84.68,-0.2038,-0.0333,0.1704,0.148302,32.351,-402.036872,-402.028003,-402.027059,-402.071387,9
26847,Cc1ccc(=O)oc1C,4.8749,81.07,-0.224,-0.0506,0.1734,0.134973,31.678,-421.903391,-421.894514,-421.89357,-421.939323,9
26848,CC1=C(C)C=NC(=N)O1,4.8934,81.82,-0.2201,-0.0607,0.1594,0.135478,31.57,-418.050802,-418.041914,-418.04097,-418.085547,9
26849,Cc1cnc(=O)[nH]c1C,6.7688,79.61,-0.2229,-0.0489,0.174,0.136571,31.235,-418.089292,-418.080618,-418.079674,-418.123507,9
26850,Cc1cnc(=O)oc1C,6.3635,76.07,-0.246,-0.0709,0.1751,0.123171,30.711,-437.955124,-437.946451,-437.945507,-437.989294,9
26851,CC1=C(C)N=CC(=N)O1,2.3152,83.52,-0.2183,-0.0637,0.1546,0.135384,31.737,-418.041014,-418.032268,-418.031324,-418.074924,9
26852,Cc1c(ncc(=O)[nH]1)C,4.6736,81.47,-0.2169,-0.0541,0.1627,0.136217,31.53,-418.081247,-418.072503,-418.071559,-418.115481,9
26853,Cc1c(oc(=O)cn1)C,3.8543,77.74,-0.2383,-0.0746,0.1636,0.123042,30.818,-437.946147,-437.93751,-437.936566,-437.980153,9
26854,CC1=C(N)C=CC(=N)O1,4.4331,83.91,-0.1872,-0.0377,0.1495,0.136453,32.434,-418.043284,-418.034668,-418.033724,-418.076488,9
26855,Cc1c(ccc(=O)[nH]1)N,4.9679,81.79,-0.1896,-0.0319,0.1577,0.137581,32.089,-418.082125,-418.073609,-418.072665,-418.11516,9
26856,Cc1c(ccc(=O)o1)N,5.515,78.24,-0.2024,-0.0494,0.153,0.124198,31.452,-437.948026,-437.939534,-437.93859,-437.981322,9
26857,CC1=C(N)C=NC(=N)O1,5.4643,79.24,-0.2033,-0.0584,0.1449,0.124668,31.378,-434.093879,-434.085291,-434.084347,-434.127557,9
26858,Cc1c(cnc(=O)[nH]1)N,6.4609,76.85,-0.2105,-0.0508,0.1597,0.125787,30.981,-434.133834,-434.125426,-434.124481,-434.16699,9
26859,Cc1c(cnc(=O)o1)N,6.9716,73.65,-0.219,-0.0683,0.1507,0.112039,30.608,-453.998607,-453.990043,-453.989099,-454.032711,9
26860,CC1=C(N)N=CC(=N)O1,2.9677,81.11,-0.1974,-0.0653,0.1321,0.124616,31.426,-434.089769,-434.08131,-434.080365,-434.122859,9
26861,Cc1c(ncc(=O)[nH]1)N,4.685,79.18,-0.1966,-0.0538,0.1428,0.125828,31.063,-434.131536,-434.123282,-434.122338,-434.16423,9
26862,Cc1c(ncc(=O)o1)N,4.3135,75.57,-0.2121,-0.0753,0.1368,0.11241,30.451,-453.995733,-453.987481,-453.986537,-454.028594,9
26863,Cc1ccc(=O)[nH]c1N,5.6009,82.22,-0.1894,-0.018,0.1714,0.137633,32.235,-418.089514,-418.081112,-418.080168,-418.122195,9
26864,Cc1c([nH]c(=O)cn1)N,5.7943,79.57,-0.2007,-0.0407,0.16,0.125483,31.424,-434.133569,-434.125281,-434.124337,-434.166198,9
26865,Cc1cnc(=O)[nH]c1N,7.8177,77.21,-0.2108,-0.0311,0.1797,0.125954,31.238,-434.145337,-434.137082,-434.136138,-434.177947,9
26866,CC1=C(N)OC(=N)C=C1,4.7742,84.9,-0.1832,-0.0243,0.1589,0.136454,32.547,-418.054181,-418.045613,-418.044669,-418.087301,9
26867,CC1=C(N)OC(=N)C=N1,4.7954,82.14,-0.1961,-0.0474,0.1486,0.12434,31.705,-434.098771,-434.090307,-434.089363,-434.131892,9
26868,CC1=C(N)OC(=N)N=C1,5.7536,79.89,-0.2023,-0.0376,0.1647,0.124964,31.49,-434.111859,-434.103403,-434.102459,-434.144959,9
26869,Cc1ccc(=O)oc1N,5.49,79.25,-0.1991,-0.0343,0.1649,0.124328,31.624,-437.961551,-437.953196,-437.952251,-437.994312,9
26870,Cc1c(oc(=O)cn1)N,5.1589,76.84,-0.2104,-0.0591,0.1514,0.112112,30.853,-454.003797,-453.995536,-453.994592,-454.036547,9
26871,Cc1cnc(=O)oc1N,7.4673,74.14,-0.2227,-0.0464,0.1762,0.112231,31.044,-454.018492,-454.010003,-454.009058,-454.051547,9
26872,CC1=C(O)C=CC(=N)O1,3.3914,79.97,-0.1951,-0.0453,0.1497,0.123552,31.687,-437.921739,-437.913138,-437.912193,-437.955056,9
26873,Cc1c(ccc(=O)[nH]1)O,4.1741,77.98,-0.1938,-0.038,0.1559,0.124509,31.421,-437.961399,-437.952743,-437.951799,-437.996148,9
26874,Cc1c(ccc(=O)o1)O,4.9022,74.51,-0.2119,-0.0573,0.1546,0.111188,30.713,-457.82642,-457.817843,-457.816899,-457.860495,9
26875,Cc1c(cnc(=O)[nH]1)O,5.7279,73.3,-0.2123,-0.0571,0.1552,0.112779,30.32,-454.011902,-454.00345,-454.002506,-454.045871,9
26876,CC1=C(O)N=CC(=N)N1,1.7571,81.4,-0.1834,-0.0544,0.129,0.125335,31.255,-434.109593,-434.101287,-434.100343,-434.142561,9
26877,CC1=C(O)N=CC(=N)O1,2.3195,77.37,-0.2054,-0.0731,0.1323,0.112135,30.335,-453.971437,-453.963244,-453.9623,-454.004371,9
26878,Cc1c(ncc(=O)[nH]1)O,3.4457,75.16,-0.2045,-0.0619,0.1427,0.11332,29.977,-454.014286,-454.006227,-454.005283,-454.047127,9
26879,Cc1c(ncc(=O)o1)O,3.1961,71.77,-0.223,-0.0835,0.1395,0.099942,29.308,-473.877379,-473.869391,-473.868447,-473.910122,9
26880,CC1=C(O)NC(=N)C=N1,2.5774,81.11,-0.193,-0.0421,0.1509,0.124681,31.645,-434.103964,-434.095352,-434.094407,-434.137412,9
26881,Cc1ccc(=O)[nH]c1O,3.8335,77.56,-0.1989,-0.0252,0.1737,0.124595,31.344,-437.964759,-437.956205,-437.95526,-437.99853,9
26882,CC1=C(O)OC(=N)C=C1,2.6486,79.96,-0.1968,-0.0332,0.1636,0.124187,31.191,-437.933104,-437.924762,-437.923818,-437.96623,9
26883,CC1=C(O)OC(=N)C=N1,3.1022,76.89,-0.2107,-0.0574,0.1533,0.112044,30.365,-453.97638,-453.96815,-453.967206,-454.009408,9
26884,CC1=C(O)OC(=N)N=C1,3.4897,74.98,-0.217,-0.051,0.166,0.112761,29.709,-453.988942,-453.980747,-453.979803,-454.022842,9
26885,Cc1ccc(=O)oc1O,3.441,74.28,-0.2148,-0.0459,0.1689,0.112053,30.079,-457.840014,-457.831798,-457.830854,-457.87395,9
26886,Cc1c(oc(=O)cn1)O,2.8725,71.61,-0.2274,-0.0718,0.1556,0.099873,29.272,-473.880674,-473.872625,-473.871681,-473.913904,9
26887,Cc1cnc(=O)oc1O,5.0528,69.58,-0.2394,-0.0623,0.1771,0.100134,29.219,-473.895053,-473.886948,-473.886004,-473.928248,9
26888,NC1=C(N)C=CC(=N)O1,4.4205,81.5,-0.1823,-0.0243,0.158,0.126037,31.807,-434.100255,-434.092099,-434.091155,-434.132611,9
26889,c1cc(=O)[nH]c(c1N)N,5.1764,78.64,-0.1888,-0.0188,0.17,0.127212,31.399,-434.136711,-434.12869,-434.127746,-434.168879,9
26890,c1cc(=O)oc(c1N)N,5.5015,75.79,-0.197,-0.0341,0.1629,0.113724,30.999,-454.007553,-453.999489,-453.998545,-454.039876,9
26891,NC1=C(N)C=NC(=N)O1,5.5772,76.17,-0.2013,-0.0361,0.1652,0.114335,30.904,-450.157542,-450.149343,-450.148398,-450.190272,9
26892,c1c(c([nH]c(=O)n1)N)N,7.1939,73.41,-0.2097,-0.0307,0.179,0.115465,30.459,-450.19201,-450.184065,-450.183121,-450.224261,9
26893,NC1=C(N)C=NC(=O)O1,5.4853,72.19,-0.2166,-0.0401,0.1765,0.101318,31.817,-470.071282,-470.062458,-470.061514,-470.105202,9
26894,NC1=C(N)N=CC(=N)O1,3.8719,78.84,-0.1941,-0.0486,0.1455,0.114061,30.848,-450.148791,-450.140727,-450.139783,-450.181217,9
26895,c1c(=O)[nH]c(c(n1)N)N,4.9298,76.3,-0.1966,-0.0423,0.1543,0.1152,30.481,-450.184834,-450.176911,-450.175967,-450.217025,9
26896,c1c(=O)oc(c(n1)N)N,4.6734,73.73,-0.2058,-0.0601,0.1456,0.101697,30.032,-470.053905,-470.045951,-470.045006,-470.08629,9
26897,NC1=C(O)C=CC(=N)O1,4.0676,77.53,-0.1841,-0.0293,0.1548,0.112982,31.294,-453.975497,-453.96739,-453.966446,-454.007827,9
26898,c1cc(=O)[nH]c(c1O)N,4.898,74.77,-0.1897,-0.0237,0.166,0.114087,30.969,-454.012349,-454.004332,-454.003388,-454.04454,9
26899,c1cc(=O)oc(c1O)N,4.9408,72.03,-0.1994,-0.0395,0.1599,0.100728,30.431,-473.882808,-473.874836,-473.873892,-473.915034,9
26900,NC1=C(O)C=NC(=N)O1,5.1638,72.48,-0.203,-0.0428,0.1602,0.101445,30.209,-470.031289,-470.023282,-470.022338,-470.0638,9
26901,c1c(c([nH]c(=O)n1)N)O,7.1792,69.76,-0.21,-0.0365,0.1735,0.102354,29.999,-470.066316,-470.058409,-470.057465,-470.09854,9
26902,c1c(c(oc(=O)n1)N)O,6.8807,66.98,-0.2215,-0.052,0.1696,0.088567,29.907,-489.938225,-489.930119,-489.929175,-489.970798,9
26903,NC1=C(O)N=CC(=N)N1,2.9877,79.47,-0.1716,-0.0418,0.1297,0.114435,31.229,-450.15982,-450.151756,-450.150812,-450.19203,9
26904,NC1=C(O)N=CC(=N)O1,3.568,76.44,-0.1841,-0.0556,0.1285,0.101064,30.493,-470.027317,-470.019319,-470.018375,-470.059588,9
26905,c1c(=O)[nH]c(c(n1)O)N,4.7594,73.31,-0.189,-0.0486,0.1403,0.102377,30.016,-470.064944,-470.057152,-470.056207,-470.096914,9
26906,c1c(=O)oc(c(n1)O)N,4.5205,71.23,-0.1969,-0.065,0.132,0.088767,29.711,-489.933377,-489.925559,-489.924614,-489.965428,9
26907,c1cc(=O)[nH]c(c1N)O,5.4198,73.36,-0.2003,-0.0243,0.1759,0.115282,29.483,-454.019225,-454.011688,-454.010744,-454.051028,9
26908,c1c(=O)[nH]c(c(n1)N)O,4.2777,70.39,-0.2132,-0.0494,0.1638,0.10321,28.626,-470.066431,-470.058958,-470.058014,-470.09829,9
26909,c1c(c([nH]c(=O)n1)O)N,6.5524,69.97,-0.2016,-0.0424,0.1592,0.101863,30.17,-470.06037,-470.052038,-470.051094,-470.093594,9
26910,NC1=C(O)OC(=N)C=C1,3.2475,76.66,-0.1837,-0.0338,0.1499,0.113188,31.099,-453.97507,-453.966866,-453.965922,-454.007619,9
26911,NC1=C(O)OC(=N)C=N1,3.316,74.9,-0.1857,-0.0583,0.1274,0.10099,30.375,-470.021675,-470.013556,-470.012612,-470.054207,9
26912,NC1=C(O)OC(=N)N=C1,3.8643,71.39,-0.2086,-0.0514,0.1572,0.10185,29.547,-470.029764,-470.021775,-470.020831,-470.06257,9
26913,c1cc(=O)oc(c1N)O,3.9008,71.31,-0.198,-0.0463,0.1517,0.101131,29.98,-473.882231,-473.874262,-473.873317,-473.914619,9
26914,c1c(=O)oc(c(n1)N)O,3.572,70.04,-0.1996,-0.0714,0.1283,0.088971,29.223,-489.927007,-489.919235,-489.91829,-489.959152,9
26915,c1c(c(oc(=O)n1)O)N,5.5348,66.27,-0.2239,-0.0632,0.1607,0.089122,29.057,-489.935828,-489.927843,-489.926898,-489.968665,9
26916,OC1=C(O)C=CC(=N)O1,3.0876,72.25,-0.1884,-0.0386,0.1499,0.10032,30.416,-473.852313,-473.844227,-473.843283,-473.884761,9
26917,c1cc(=O)[nH]c(c1O)O,2.9692,70.82,-0.1882,-0.0312,0.157,0.100366,30.642,-473.881499,-473.872879,-473.871934,-473.915848,9
26918,c1cc(=O)oc(c1O)O,3.2855,67.06,-0.2046,-0.0514,0.1532,0.088367,29.231,-493.759471,-493.751711,-493.750767,-493.791561,9
26919,OC1=C(O)C=NC(=N)N1,4.8239,71.46,-0.1884,-0.0413,0.1472,0.101429,30.466,-470.033593,-470.025334,-470.024389,-470.066399,9
26920,OC1=C(O)N=CC(=N)N1,2.6482,73.66,-0.1808,-0.0476,0.1332,0.101989,29.947,-470.038526,-470.030675,-470.029731,-470.070715,9
26921,OC1=C(O)N=CC(=N)O1,1.6689,70.77,-0.197,-0.0655,0.1315,0.088549,29.221,-489.899749,-489.891986,-489.891042,-489.931907,9
26922,Cc1c[nH]c(c1C=O)C,5.4062,83.66,-0.2139,-0.0218,0.1921,0.147138,33.337,-402.018459,-402.009134,-402.008189,-402.053192,9
26923,Cc1coc(c1C=O)C,2.7733,78.56,-0.229,-0.0447,0.1842,0.134648,32.023,-421.886194,-421.877208,-421.876264,-421.920047,9
26924,Cc1c(c(c[nH]1)N)C=O,4.9519,81.25,-0.1829,-0.0221,0.1608,0.13671,32.975,-418.067946,-418.059093,-418.058148,-418.101459,9
26925,Cc1c(c(co1)N)C=O,2.3777,76.28,-0.1987,-0.0416,0.157,0.12408,31.723,-437.935413,-437.92681,-437.925865,-437.968684,9
26926,Cc1c(c(c[nH]1)O)C=O,5.5174,76.74,-0.1998,-0.0357,0.1641,0.124735,30.991,-437.949904,-437.941483,-437.940539,-437.983421,9
26927,Cc1c[nH]c(c1C=O)N,4.3772,80.33,-0.1879,-0.015,0.1729,0.136853,32.813,-418.073426,-418.064754,-418.06381,-418.106255,9
26928,Cc1c[nH]c(c1C=O)O,3.6341,75.28,-0.203,-0.0286,0.1743,0.124766,30.543,-437.957865,-437.949732,-437.948788,-437.990355,9
26929,Cc1coc(c1C=O)N,2.4952,75.8,-0.1983,-0.024,0.1743,0.124084,31.698,-437.9454,-437.936894,-437.93595,-437.978195,9
26930,c1c(c(c([nH]1)N)C=O)N,5.0409,77.61,-0.1735,-0.015,0.1585,0.125662,33.07,-434.114688,-434.105974,-434.10503,-434.1475,9
26931,c1c(c(c(o1)N)C=O)N,2.6464,72.29,-0.1885,-0.0224,0.1661,0.113284,31.556,-453.989911,-453.981598,-453.980654,-454.022342,9
26932,c1c(c(c([nH]1)N)C=O)O,6.1391,73.38,-0.1868,-0.0276,0.1592,0.11369,31.146,-453.99669,-453.988444,-453.9875,-454.029188,9
26933,c1c(c(c([nH]1)O)C=O)N,4.1321,71.91,-0.1881,-0.0253,0.1628,0.113812,30.55,-454.002034,-453.994007,-453.993063,-454.034241,9
26934,c1c(c(c([nH]1)O)C=O)O,4.6541,68.46,-0.1961,-0.0335,0.1627,0.101297,29.945,-473.874218,-473.866273,-473.865328,-473.90645,9
26935,Cc1c(cc[nH]1)C2CC2,1.888,87.92,-0.1859,0.0497,0.2357,0.17198,33.465,-366.043576,-366.034681,-366.033736,-366.078047,9
26936,CC1=C(C=CN1)C1CN1,3.6895,82.73,-0.1997,0.0392,0.2389,0.16109,32.275,-382.083127,-382.074459,-382.073515,-382.11721,9
26937,CC1=C(C=CN1)C1CO1,3.4748,80.65,-0.1979,0.0402,0.2381,0.148163,31.591,-401.966767,-401.958208,-401.957263,-402.000659,9
26938,Cc1c(cc[nH]1)N2CC2,1.5508,84.57,-0.1898,0.0484,0.2381,0.160299,32.452,-382.075936,-382.067372,-382.066428,-382.109511,9
26939,Cc1c(cco1)C2CC2,0.7444,83.65,-0.2022,0.0261,0.2283,0.159619,31.951,-385.914475,-385.905945,-385.905,-385.948287,9
26940,CC1=C(C=CO1)C1CN1,1.3645,78.51,-0.2174,0.0157,0.2331,0.14868,30.823,-401.952839,-401.944513,-401.943569,-401.986398,9
26941,CC1=C(C=CO1)C1CO1,1.7068,76.37,-0.2148,0.0159,0.2307,0.135673,30.152,-421.836545,-421.828297,-421.827353,-421.870111,9
26942,Cc1c(cco1)N2CC2,1.2802,80.39,-0.2065,0.024,0.2305,0.147797,30.985,-401.945684,-401.937401,-401.936457,-401.979086,9
26943,Cc1c(nc[nH]1)C2CC2,3.4927,84.15,-0.1982,0.0364,0.2345,0.160994,31.923,-382.108106,-382.099564,-382.09862,-382.141841,9
26944,CC1=C(N=CN1)C1CN1,4.7829,80.5,-0.2033,0.0269,0.2302,0.150131,30.766,-398.150141,-398.141817,-398.140873,-398.183638,9
26945,CC1=C(N=CN1)C1CO1,3.4392,75.58,-0.212,0.0265,0.2384,0.137231,30.045,-418.02868,-418.020555,-418.019611,-418.061855,9
26946,Cc1c(nc[nH]1)N2CC2,2.8573,80.65,-0.204,0.0337,0.2377,0.149306,30.88,-398.143315,-398.135033,-398.134089,-398.176723,9
26947,Cc1c(nco1)C2CC2,1.6369,79.94,-0.2164,0.0106,0.227,0.148581,30.536,-401.980148,-401.971911,-401.970966,-402.013503,9
26948,CC1=C(N=CO1)C1CN1,2.4136,76.45,-0.2204,0.0008,0.2211,0.137586,29.446,-418.0211,-418.013041,-418.012096,-418.054313,9
26949,CC1=C(N=CO1)C1CO1,1.2846,71.36,-0.2313,0.0013,0.2326,0.124667,28.737,-437.899496,-437.891597,-437.890653,-437.93254,9
26950,Cc1c(nco1)N2CC2,0.4488,76.54,-0.2228,0.0075,0.2303,0.136776,29.555,-418.014112,-418.006078,-418.005134,-418.047305,9
26951,c1c[nH]c(c1C2CC2)N,1.136,83.38,-0.1878,0.0541,0.2418,0.161295,33.003,-382.088901,-382.080249,-382.079305,-382.122656,9
26952,NC1=C(C=CN1)C1CN1,3.3182,78.96,-0.186,0.0471,0.2331,0.150468,31.947,-398.128405,-398.120016,-398.119072,-398.161601,9
26953,NC1=C(C=CN1)C1CO1,2.6243,76.27,-0.1992,0.0413,0.2405,0.137233,31.229,-418.011771,-418.00329,-418.002346,-418.045744,9
26954,c1coc(c1C2CC2)N,1.5173,78.77,-0.1807,0.039,0.2197,0.148889,31.698,-401.960465,-401.95219,-401.951246,-401.993694,9
26955,NC1=C(C=CO1)C1CN1,2.1093,75.23,-0.1903,0.0308,0.221,0.137933,30.638,-418.000057,-417.991996,-417.991052,-418.03295,9
26956,NC1=C(C=CO1)C1CO1,2.6014,72.55,-0.209,0.018,0.227,0.1247,29.89,-437.88291,-437.874739,-437.873795,-437.916364,9
26957,c1coc(c1N2CC2)N,1.4311,77.06,-0.1799,0.0358,0.2157,0.137017,30.753,-417.992513,-417.984444,-417.9835,-418.025511,9
26958,NC1=C(N=CN1)C1CO1,3.3204,71.92,-0.1935,0.0353,0.2288,0.126602,29.558,-434.07546,-434.067644,-434.0667,-434.108091,9
26959,c1[nH]c(c(n1)N2CC2)N,2.5135,76.88,-0.1885,0.0394,0.2279,0.138598,30.504,-414.187885,-414.179818,-414.178873,-414.220811,9
26960,c1nc(c(o1)N)C2CC2,2.4698,76.62,-0.1928,0.0199,0.2127,0.137411,30.48,-418.02425,-418.016034,-418.015089,-418.057777,9
26961,NC1=C(N=CO1)C1CN1,3.2595,73.17,-0.1985,0.0111,0.2097,0.126496,29.414,-434.065542,-434.05753,-434.056586,-434.098757,9
26962,NC1=C(N=CO1)C1CO1,1.3107,68.25,-0.1998,0.0151,0.215,0.11395,28.4,-453.948692,-453.941101,-453.940157,-453.981132,9
26963,c1nc(c(o1)N)N2CC2,1.4016,73.37,-0.1959,0.0166,0.2125,0.125967,29.298,-434.059672,-434.051854,-434.05091,-434.092416,9
26964,c1c[nH]c(c1C2CC2)O,0.9321,79.43,-0.1752,0.0578,0.233,0.148328,32.566,-401.966212,-401.957567,-401.956622,-402.000324,9
26965,OC1=C(C=CN1)C1CN1,2.3802,74.85,-0.1879,0.054,0.2419,0.137941,31.045,-418.007982,-417.999863,-417.998919,-418.040857,9
26966,OC1=C(C=CN1)C1CO1,2.257,72.51,-0.189,0.0497,0.2387,0.124447,30.678,-437.88926,-437.880937,-437.879993,-437.923124,9
26967,c1c[nH]c(c1N2CC2)O,0.57,76.27,-0.1754,0.0586,0.234,0.137113,31.103,-418.001369,-417.993293,-417.992349,-418.03422,9
26968,c1coc(c1N2CC2)O,1.4676,72.5,-0.1925,0.0311,0.2236,0.124045,30.018,-437.865895,-437.85783,-437.856886,-437.899159,9
26969,c1[nH]c(c(n1)C2CC2)O,2.4542,74.38,-0.1948,0.0457,0.2405,0.137724,30.616,-418.027585,-418.019547,-418.018603,-418.060533,9
26970,c1[nH]c(c(n1)N2CC2)O,1.5586,72.56,-0.1908,0.0401,0.2309,0.126147,29.507,-434.066353,-434.058589,-434.057645,-434.098947,9
26971,Cc1c(cc[nH]1)CC#C,2.1178,84.52,-0.1943,0.0421,0.2364,0.147127,33.929,-364.821598,-364.812429,-364.811485,-364.856091,9
26972,Cc1c(cco1)CC#C,0.5193,80.14,-0.2115,0.0184,0.2299,0.134552,32.516,-384.691147,-384.682234,-384.68129,-384.72566,9
26973,Cc1c(nc[nH]1)CC#C,3.5725,80.19,-0.2123,0.0301,0.2424,0.135907,32.498,-380.884031,-380.875161,-380.874217,-380.918165,9
26974,Cc1c(nco1)CC#C,1.475,75.89,-0.2318,0.0051,0.2369,0.123349,31.177,-400.755169,-400.746529,-400.745585,-400.789381,9
26975,Cc1c(cc[nH]1)CC#N,4.5874,79.43,-0.2081,0.0292,0.2373,0.136956,31.715,-380.931618,-380.922825,-380.921881,-380.966101,9
26976,Cc1c(cco1)CC#N,3.5513,75.2,-0.2258,0.0052,0.2311,0.124318,30.376,-400.799756,-400.791205,-400.790261,-400.834201,9
26977,Cc1c(nc[nH]1)CC#N,4.9912,75.13,-0.2274,0.0174,0.2448,0.125706,30.311,-396.993682,-396.985177,-396.984233,-397.027782,9
26978,Cc1c(nco1)CC#N,2.7737,70.92,-0.2472,-0.0077,0.2396,0.113084,29.058,-416.863415,-416.855137,-416.854192,-416.897658,9
26979,C#CCc1cc[nH]c1N,1.319,80.54,-0.187,0.0492,0.2363,0.136412,33.459,-380.868416,-380.859541,-380.858597,-380.90214,9
26980,C#CCc1ccoc1N,0.9955,76.82,-0.1822,0.0366,0.2188,0.123879,32.228,-400.740386,-400.731845,-400.7309,-400.773752,9
26981,C#CCc1c(ocn1)N,2.2167,72.72,-0.1997,0.0181,0.2178,0.11258,30.872,-416.80353,-416.795211,-416.794266,-416.83686,9
26982,c1c[nH]c(c1CC#N)N,3.202,75.64,-0.1897,0.0353,0.2251,0.126015,31.547,-396.977771,-396.969121,-396.968177,-397.011716,9
26983,c1coc(c1CC#N)N,2.4438,71.84,-0.1951,0.0245,0.2196,0.113578,30.16,-416.849487,-416.841294,-416.84035,-416.882718,9
26984,c1[nH]c(c(n1)CC#N)N,3.5754,71.41,-0.2065,0.025,0.2315,0.114805,30.045,-413.039884,-413.031568,-413.030624,-413.073869,9
26985,c1nc(c(o1)N)CC#N,1.8953,67.77,-0.2123,0.0062,0.2185,0.102249,28.838,-432.912258,-432.904293,-432.903349,-432.94538,9
26986,C#CCc1cc[nH]c1O,0.3447,76.5,-0.1792,0.0409,0.2201,0.123918,32.416,-400.749887,-400.741388,-400.740444,-400.783289,9
26987,c1c[nH]c(c1CC#N)O,3.0623,71.38,-0.1941,0.0231,0.2172,0.113611,30.353,-416.858335,-416.85017,-416.849226,-416.891639,9
26988,Cc1cc[nH]c1CC#C,1.1785,85.01,-0.1941,0.0452,0.2393,0.147021,33.819,-364.822597,-364.813406,-364.812462,-364.857412,9
26989,Cc1c([nH]cn1)CC#C,2.978,80.71,-0.2116,0.0338,0.2454,0.135788,32.425,-380.884391,-380.875435,-380.874491,-380.919081,9
26990,Cc1ccoc1CC#C,0.6625,80.39,-0.2136,0.0202,0.2338,0.134571,32.509,-384.689881,-384.680949,-384.680004,-384.724526,9
26991,Cc1c(ocn1)CC#C,1.318,76.62,-0.2353,0.0037,0.239,0.123367,31.163,-400.753561,-400.744895,-400.743951,-400.787777,9
26992,Cc1cc[nH]c1CC#N,2.536,80.0,-0.2104,0.0261,0.2365,0.136753,31.742,-380.930456,-380.921614,-380.92067,-380.965239,9
26993,Cc1c([nH]cn1)CC#N,1.918,75.78,-0.2285,0.0152,0.2437,0.125488,30.376,-396.991459,-396.982869,-396.981925,-397.025972,9
26994,Cc1ccoc1CC#N,4.3456,75.96,-0.2317,0.0016,0.2334,0.124385,30.347,-400.79833,-400.789802,-400.788858,-400.832788,9
26995,Cc1c(ocn1)CC#N,3.3615,71.75,-0.2521,-0.0128,0.2393,0.113098,29.064,-416.86046,-416.852175,-416.851231,-416.894479,9
26996,C#CCc1c(cc[nH]1)N,1.1255,81.27,-0.1845,0.0464,0.2309,0.136173,33.587,-380.86624,-380.857152,-380.856207,-380.900741,9
26997,C#CCc1c(nc[nH]1)N,2.4898,77.14,-0.1891,0.0351,0.2243,0.125143,32.095,-396.931893,-396.923157,-396.922212,-396.965953,9
26998,C#CCc1c(cco1)N,1.1932,77.05,-0.1894,0.0245,0.2139,0.124035,32.102,-400.736279,-400.727751,-400.726807,-400.769731,9
26999,C#CCc1c(nco1)N,1.623,72.79,-0.199,0.0086,0.2076,0.112796,30.766,-416.802612,-416.79431,-416.793366,-416.835955,9
27000,c1c[nH]c(c1N)CC#N,3.8557,76.3,-0.2063,0.0271,0.2334,0.125997,31.393,-396.974722,-396.966041,-396.965097,-397.009011,9
27001,c1[nH]c(c(n1)N)CC#N,2.2064,72.6,-0.207,0.0109,0.2178,0.114853,30.101,-413.039218,-413.030826,-413.029882,-413.073366,9
27002,c1coc(c1N)CC#N,2.6166,72.1,-0.2031,0.0094,0.2125,0.113723,30.048,-416.844523,-416.83634,-416.835396,-416.877829,9
27003,c1nc(c(o1)CC#N)N,2.4284,67.92,-0.2128,-0.0058,0.2069,0.102461,28.719,-432.91001,-432.902068,-432.901124,-432.94316,9
27004,C#CCc1c(cc[nH]1)O,3.1,77.13,-0.1841,0.0355,0.2195,0.123801,32.589,-400.744373,-400.735744,-400.734799,-400.777932,9
27005,C#CCc1c(nc[nH]1)O,2.258,73.11,-0.1971,0.0302,0.2273,0.112886,30.936,-416.813278,-416.804899,-416.803955,-416.847179,9
27006,C#CCc1c(nco1)O,0.4993,69.52,-0.2205,-0.0019,0.2186,0.10028,29.71,-436.680278,-436.672111,-436.671167,-436.713821,9
27007,c1c[nH]c(c1O)CC#N,3.5067,72.49,-0.2012,0.0266,0.2278,0.11333,30.745,-416.853359,-416.844853,-416.843909,-416.88742,9
27008,c1[nH]c(c(n1)O)CC#N,2.2004,68.35,-0.2144,0.0121,0.2265,0.102571,28.882,-432.920815,-432.9128,-432.911855,-432.954466,9
27009,c1nc(c(o1)CC#N)O,3.8321,64.72,-0.2372,-0.0175,0.2198,0.090052,27.558,-452.787634,-452.77987,-452.778926,-452.820943,9
27010,CC1=C(NC(=N)O1)C#C,3.1188,81.06,-0.193,-0.0175,0.1755,0.111123,32.368,-416.812176,-416.803293,-416.802349,-416.845886,9
27011,Cc1c([nH]c(=O)[nH]1)C#C,3.5459,80.1,-0.1933,-0.0088,0.1844,0.112284,32.195,-416.849365,-416.840683,-416.839739,-416.882477,9
27012,Cc1c([nH]c(=O)o1)C#C,4.3154,75.22,-0.2138,-0.023,0.1908,0.099671,30.79,-436.721149,-436.712743,-436.711799,-436.754127,9
27013,CC1=C(OC(=N)N1)C#C,3.4957,82.59,-0.1927,-0.0148,0.1779,0.111496,32.13,-416.811915,-416.803257,-416.802313,-416.845038,9
27014,CC1=C(OC(=N)N1)C#N,4.5458,75.77,-0.2184,-0.0378,0.1806,0.101422,29.775,-432.914585,-432.906395,-432.90545,-432.947458,9
27015,CC1=C(OC(=N)O1)C#C,3.6741,77.01,-0.2175,-0.0289,0.1886,0.099182,30.371,-436.682335,-436.674104,-436.67316,-436.715165,9
27016,CC1=C(OC(=N)O1)C#N,2.2705,70.62,-0.2447,-0.0533,0.1914,0.088872,28.228,-452.782721,-452.774867,-452.773923,-452.815393,9
27017,Cc1c(oc(=O)[nH]1)C#C,5.1116,76.26,-0.2122,-0.0213,0.1909,0.09985,30.63,-436.719711,-436.711389,-436.710444,-436.752572,9
27018,Cc1c(oc(=O)o1)C#C,4.8744,71.36,-0.2354,-0.0356,0.1997,0.087341,29.115,-456.590556,-456.582543,-456.581599,-456.623263,9
27019,Cc1c(oc(=O)o1)C#N,3.9431,65.14,-0.2669,-0.0611,0.2058,0.07701,27.008,-472.689827,-472.682189,-472.681245,-472.722357,9
27020,NC1=C(NC(=N)O1)C#C,3.7392,78.08,-0.1795,-0.0008,0.1787,0.100452,32.157,-432.85905,-432.850496,-432.849552,-432.89193,9
27021,C#Cc1c([nH]c(=O)[nH]1)N,4.0871,76.9,-0.1814,0.0025,0.1839,0.101252,32.163,-432.895259,-432.886633,-432.885689,-432.928216,9
27022,C#Cc1c(oc(=O)[nH]1)N,4.3961,72.38,-0.1925,-0.0043,0.1882,0.088569,30.979,-452.769255,-452.760854,-452.75991,-452.802125,9
27023,NC1=C(OC(=N)N1)C#C,4.0641,79.28,-0.1844,-0.0021,0.1823,0.10078,31.816,-432.858373,-432.849951,-432.849007,-432.891105,9
27024,NC1=C(OC(=N)N1)C#N,5.1342,72.44,-0.2089,-0.0216,0.1872,0.09073,29.484,-448.962404,-448.954444,-448.9535,-448.99492300000003,9
27025,NC1=C(OC(=N)O1)C#C,3.992,74.14,-0.1993,-0.0094,0.1898,0.088236,30.415,-452.730575,-452.722443,-452.721499,-452.763171,9
27026,NC1=C(OC(=N)O1)C#N,3.5464,67.61,-0.2252,-0.0297,0.1955,0.078077,28.205,-468.833177,-468.825478,-468.824534,-468.86555,9
27027,C#Cc1c([nH]c(=O)o1)N,5.7239,73.15,-0.1993,-0.0087,0.1906,0.089006,30.433,-452.765887,-452.757734,-452.75679,-452.798449,9
27028,C#Cc1c(oc(=O)o1)N,5.4257,68.58,-0.2124,-0.016,0.1964,0.076386,29.17,-472.638757,-472.630857,-472.629913,-472.671193,9
27029,C(#N)c1c(oc(=O)o1)N,5.1518,62.23,-0.2405,-0.0369,0.2036,0.066155,27.047,-488.740365,-488.732867,-488.731923,-488.772595,9
27030,C#Cc1c([nH]c(=O)[nH]1)O,3.7265,72.21,-0.1885,0.0008,0.1894,0.088644,31.164,-452.772239,-452.763796,-452.762851,-452.805142,9
27031,C#Cc1c(oc(=O)[nH]1)O,2.5331,67.72,-0.2044,-0.0078,0.1966,0.076046,29.806,-472.643068,-472.634879,-472.633935,-472.675821,9
27032,C#Cc1c(oc(=O)o1)O,3.6991,64.12,-0.225,-0.0205,0.2045,0.063728,28.056,-492.511222,-492.503455,-492.502511,-492.543681,9
27033,C(#N)c1c(oc(=O)o1)O,4.5284,57.95,-0.258,-0.0458,0.2122,0.053646,25.71,-508.611044,-508.603779,-508.602834,-508.64317,9
27034,Cc1c([nH]c(=O)[nH]1)C=O,5.0695,74.9,-0.2149,-0.0525,0.1623,0.11319,30.247,-454.033201,-454.024893,-454.023949,-454.066244,9
27035,Cc1c([nH]c(=O)o1)C=O,3.8652,69.98,-0.2357,-0.0677,0.168,0.100384,29.085,-473.90349,-473.895376,-473.894432,-473.936456,9
27036,CC1=C(OC(=N)N1)C=O,5.5378,76.95,-0.2149,-0.0534,0.1615,0.112227,30.348,-453.991619,-453.983255,-453.98231,-454.024757,9
27037,CC1=C(OC(=N)O1)C=O,3.8295,71.26,-0.2399,-0.0694,0.1705,0.099656,28.875,-473.860228,-473.852167,-473.851222,-473.893188,9
27038,Cc1c(oc(=O)[nH]1)C=O,7.1364,70.52,-0.2383,-0.0608,0.1775,0.100412,29.021,-473.897794,-473.889686,-473.888741,-473.930756,9
27039,Cc1c(oc(=O)o1)C=O,5.5821,65.56,-0.2632,-0.0764,0.1868,0.087717,27.714,-493.767191,-493.759318,-493.758374,-493.800048,9
27040,C(=O)c1c([nH]c(=O)[nH]1)N,6.015,71.98,-0.202,-0.0386,0.1634,0.102168,30.256,-470.080804,-470.072629,-470.071685,-470.113533,9
27041,C(=O)c1c(oc(=O)[nH]1)N,4.9347,67.49,-0.2147,-0.0469,0.1678,0.0894,29.219,-489.95475,-489.946764,-489.94582,-489.987387,9
27042,NC1=C(OC(=N)N1)C=O,6.4498,73.86,-0.2065,-0.0386,0.1679,0.101417,30.136,-470.039981,-470.031851,-470.030907,-470.072691,9
27043,NC1=C(OC(=N)O1)C=O,7.3669,68.75,-0.223,-0.0486,0.1744,0.088576,28.979,-489.909692,-489.901771,-489.900827,-489.942319,9
27044,C(=O)c1c([nH]c(=O)o1)N,8.0661,67.72,-0.2242,-0.0462,0.178,0.089511,28.871,-489.945878,-489.937979,-489.937034,-489.978438,9
27045,C(=O)c1c(oc(=O)o1)N,6.8221,63.13,-0.2389,-0.055,0.184,0.076765,27.777,-509.818485,-509.810768,-509.809823,-509.850977,9
27046,C(=O)c1c(oc(=O)[nH]1)O,3.4451,62.48,-0.2289,-0.0539,0.175,0.077106,27.771,-509.829171,-509.821476,-509.820532,-509.861647,9
27047,C(=O)c1c(oc(=O)o1)O,5.5587,58.26,-0.2552,-0.0627,0.1925,0.064399,26.373,-529.691225,-529.683758,-529.682814,-529.72362,9
27048,Cc1c(cc[nH]1)CC=O,3.2375,80.84,-0.2011,-0.0121,0.189,0.147377,32.555,-402.003363,-401.994311,-401.993367,-402.038011,9
27049,Cc1c(cco1)CC=O,2.2517,76.35,-0.218,-0.0221,0.1959,0.134756,31.2,-421.872116,-421.86331,-421.862365,-421.9067,9
27050,Cc1c(nc[nH]1)CC=O,3.9497,76.39,-0.217,-0.0164,0.2006,0.136133,31.151,-418.065275,-418.056471,-418.055527,-418.099774,9
27051,Cc1c(nco1)CC=O,2.7961,72.15,-0.2334,-0.0229,0.2105,0.123263,30.014,-437.935553,-437.926871,-437.925927,-437.970667,9
27052,Cc1c(nc[nH]1)NC=N,1.3115,79.53,-0.1891,0.027,0.2161,0.138524,31.289,-414.235727,-414.227268,-414.226324,-414.269301,9
27053,Cc1c(nco1)NC=N,1.4173,75.48,-0.2041,0.0037,0.2078,0.125951,29.999,-434.106448,-434.098182,-434.097238,-434.140453,9
27054,Cc1c(cc[nH]1)NC=O,5.1314,80.12,-0.1893,0.021,0.2102,0.136961,31.932,-418.07365,-418.064846,-418.063902,-418.107834,9
27055,Cc1c(cco1)NC=O,3.4801,75.83,-0.2058,0.0043,0.2101,0.12437,30.427,-437.943396,-437.934803,-437.933859,-437.978335,9
27056,Cc1c(nc[nH]1)NC=O,3.0586,74.9,-0.2041,0.0113,0.2154,0.126287,30.061,-434.139358,-434.13108,-434.130135,-434.173107,9
27057,Cc1c(nco1)NC=O,1.844,70.73,-0.2208,-0.01,0.2108,0.113635,28.781,-454.009196,-454.001093,-454.000148,-454.044464,9
27058,CC1=C(OC=N)C=CN1,4.4593,79.38,-0.2021,0.023,0.2251,0.136209,31.905,-418.041161,-418.032292,-418.031347,-418.075565,9
27059,CC1=C(OC=N)C=CO1,2.7565,75.37,-0.2183,0.0049,0.2232,0.123663,30.446,-437.908898,-437.900334,-437.89939,-437.943067,9
27060,CC1=C(OC=N)N=CN1,4.8743,76.47,-0.2058,0.0179,0.2237,0.125124,30.441,-434.107178,-434.098484,-434.09754,-434.14262,9
27061,CC1=C(OC=N)N=CO1,2.5386,72.49,-0.2237,-0.0075,0.2162,0.112507,29.123,-453.975833,-453.967392,-453.966447,-454.010806,9
27062,Cc1c(cc[nH]1)OC=O,5.4712,73.9,-0.2117,0.0061,0.2178,0.123954,30.862,-437.94466,-437.935968,-437.935024,-437.979005,9
27063,Cc1c(cco1)OC=O,3.2233,69.94,-0.2289,-0.0093,0.2196,0.111306,29.464,-457.811708,-457.80328,-457.802336,-457.846009,9
27064,Cc1c(nc[nH]1)OC=O,6.5287,70.65,-0.2211,0.0063,0.2275,0.112865,29.42,-454.009189,-454.000781,-453.999836,-454.043107,9
27065,Cc1c(nco1)OC=O,3.9955,66.88,-0.2395,-0.0147,0.2247,0.100176,28.157,-473.87719,-473.868991,-473.868047,-473.911097,9
27066,c1c[nH]c(c1CC=O)N,2.3929,77.53,-0.1883,-0.0199,0.1684,0.136738,32.14,-418.05041,-418.041705,-418.04076,-418.084004,9
27067,c1coc(c1CC=O)N,1.9602,73.92,-0.1875,-0.0266,0.161,0.124021,31.106,-437.920759,-437.912344,-437.9114,-437.954002,9
27068,c1nc(c(o1)N)CC=O,1.3636,69.54,-0.2038,-0.0338,0.17,0.112683,29.752,-453.983335,-453.975105,-453.97416,-454.016578,9
27069,c1[nH]c(c(n1)NC=N)N,1.145,75.99,-0.1764,0.0234,0.1998,0.128116,30.455,-430.286826,-430.27883,-430.277885,-430.31968,9
27070,c1nc(c(o1)N)NC=N,1.5042,72.43,-0.1777,0.0158,0.1934,0.115241,29.421,-450.159038,-450.151246,-450.150302,-450.191627,9
27071,c1c[nH]c(c1NC=O)N,6.0147,76.12,-0.1898,0.0244,0.2141,0.126444,31.34,-434.120149,-434.111765,-434.110821,-434.153283,9
27072,c1coc(c1NC=O)N,3.8679,71.73,-0.2066,0.0054,0.212,0.11409,29.698,-453.992284,-453.984222,-453.983278,-454.025282,9
27073,c1[nH]c(c(n1)NC=O)N,2.4824,71.49,-0.1878,0.0096,0.1975,0.11585,29.314,-450.189223,-450.181395,-450.180451,-450.222103,9
27074,c1nc(c(o1)N)NC=O,1.0506,67.77,-0.1914,0.0024,0.1937,0.102986,28.282,-470.06074,-470.053128,-470.052184,-470.093267,9
27075,NC1=C(OC=N)C=CN1,3.3472,75.31,-0.1929,0.0228,0.2157,0.125408,31.561,-434.085466,-434.076746,-434.075801,-434.119584,9
27076,NC1=C(OC=N)C=CO1,2.0061,71.25,-0.1953,0.0135,0.2087,0.112704,30.336,-453.954597,-453.946158,-453.945214,-453.988718,9
27077,NC1=C(OC=N)N=CN1,3.6935,71.75,-0.2085,0.0189,0.2274,0.114147,30.042,-450.151069,-450.142359,-450.141415,-450.187507,9
27078,NC1=C(OC=N)N=CO1,2.1557,68.76,-0.2057,-0.0001,0.2056,0.101565,28.963,-470.019408,-470.011169,-470.010225,-470.053287,9
27079,c1c[nH]c(c1OC=O)N,4.6025,70.05,-0.2001,0.0049,0.205,0.113092,30.579,-453.988829,-453.980272,-453.979328,-454.022822,9
27080,c1coc(c1OC=O)N,3.2631,66.15,-0.2024,-0.0025,0.1999,0.100406,29.383,-473.857668,-473.849405,-473.848461,-473.891583,9
27081,c1[nH]c(c(n1)OC=O)N,5.5661,66.51,-0.2157,0.0044,0.2201,0.101927,29.093,-470.052815,-470.044471,-470.043527,-470.086802,9
27082,c1nc(c(o1)N)OC=O,4.1278,63.38,-0.2153,-0.0063,0.2089,0.089165,28.052,-489.921383,-489.913324,-489.91238,-489.954998,9
27083,c1c[nH]c(c1CC=O)O,1.7255,73.94,-0.1839,-0.0364,0.1475,0.124582,30.579,-437.932844,-437.924683,-437.923738,-437.965716,9
27084,c1[nH]c(c(n1)NC=N)O,4.9137,74.42,-0.1867,0.0257,0.2124,0.114268,30.622,-450.155885,-450.147438,-450.146494,-450.189476,9
27085,c1c[nH]c(c1NC=O)O,4.9466,71.77,-0.1908,0.0215,0.2123,0.113507,30.691,-453.995085,-453.986759,-453.985815,-454.028313,9
27086,c1[nH]c(c(n1)NC=O)O,1.7322,67.42,-0.1882,0.0007,0.1889,0.103499,27.562,-470.075119,-470.0678,-470.066856,-470.107421,9
27087,OC1=C(OC=N)C=CN1,1.1493,71.14,-0.1735,0.0029,0.1764,0.113834,29.156,-453.976711,-453.969072,-453.968128,-454.009481,9
27088,OC1=C(OC=N)N=CN1,3.8116,67.83,-0.1985,0.0198,0.2183,0.101645,29.371,-470.026302,-470.018071,-470.017127,-470.060027,9
27089,c1c[nH]c(c1OC=O)O,4.1414,65.54,-0.1995,0.0011,0.2006,0.100457,29.817,-473.865946,-473.85766,-473.856716,-473.899591,9
27090,c1[nH]c(c(n1)OC=O)O,5.2705,62.43,-0.211,0.0023,0.2133,0.08935,28.328,-489.928435,-489.920424,-489.91948,-489.961792,9
27091,Cc1cc[nH]c1CC=O,1.1769,81.96,-0.2032,-0.0266,0.1766,0.147207,32.559,-402.002428,-401.993238,-401.992293,-402.037992,9
27092,Cc1c([nH]cn1)CC=O,3.2358,76.06,-0.2103,-0.0406,0.1697,0.135838,30.948,-418.066913,-418.058154,-418.05721,-418.101636,9
27093,Cc1ccoc1CC=O,2.2484,77.07,-0.2189,-0.0272,0.1917,0.134681,31.24,-421.871242,-421.862379,-421.861435,-421.906219,9
27094,Cc1c(ocn1)CC=O,1.7215,72.6,-0.2352,-0.0344,0.2008,0.123088,30.104,-437.933895,-437.925148,-437.924204,-437.969213,9
27095,CC1=C(NC=C1)OC=N,2.6831,78.3,-0.2051,0.0146,0.2197,0.13601,31.983,-418.039864,-418.03095,-418.030006,-418.07445,9
27096,Cc1cc[nH]c1OC=O,3.2283,73.32,-0.2134,-0.0054,0.208,0.123768,30.986,-437.94277,-437.934061,-437.933116,-437.976975,9
27097,Cc1ccoc1NC=N,2.1323,78.93,-0.1947,0.0118,0.2065,0.136528,31.7,-418.039116,-418.030358,-418.029414,-418.073485,9
27098,Cc1c(ocn1)NC=N,3.5048,72.94,-0.2354,0.006,0.2413,0.125002,30.437,-434.100609,-434.091979,-434.091035,-434.135167,9
27099,CC1=C(NC=N1)OC=N,2.4734,74.28,-0.221,0.006,0.227,0.124737,30.546,-434.099709,-434.091075,-434.090131,-434.134057,9
27100,Cc1c([nH]cn1)OC=O,2.6105,69.35,-0.2303,-0.0142,0.2161,0.112463,29.564,-454.00214,-453.993707,-453.992763,-454.036104,9
27101,Cc1cc[nH]c1NC=O,2.3861,81.0,-0.1862,0.0014,0.1875,0.137223,31.473,-418.078862,-418.070264,-418.06932,-418.112717,9
27102,Cc1c([nH]cn1)NC=O,2.8419,76.37,-0.2027,-0.0071,0.1956,0.125812,30.111,-434.139933,-434.131478,-434.130533,-434.174661,9
27103,Cc1ccoc1NC=O,2.8505,74.65,-0.2082,-0.0024,0.2057,0.124419,30.402,-437.941479,-437.932995,-437.932051,-437.975576,9
27104,Cc1c(ocn1)NC=O,3.7964,70.49,-0.2247,-0.0138,0.2108,0.11302,29.184,-454.003045,-453.994763,-453.993818,-454.036886,9
27105,CC1=C(OC=N)OC=C1,2.9982,75.24,-0.2157,0.007,0.2227,0.123629,30.486,-437.909687,-437.901074,-437.90013,-437.944056,9
27106,CC1=C(OC=N)OC=N1,2.3267,70.83,-0.2362,-0.0032,0.233,0.112169,29.217,-453.970354,-453.96192,-453.960976,-454.004876,9
27107,Cc1ccoc1OC=O,3.763,69.56,-0.2291,-0.011,0.2182,0.111299,29.463,-457.811723,-457.803271,-457.802327,-457.84627,9
27108,Cc1c(ocn1)OC=O,1.9555,65.34,-0.2503,-0.0209,0.2293,0.099922,28.18,-473.871922,-473.863699,-473.862755,-473.906303,9
27109,c1c[nH]c(c1N)CC=O,2.3277,79.07,-0.1827,-0.0217,0.161,0.136196,32.568,-418.046374,-418.03724,-418.036296,-418.081594,9
27110,c1[nH]c(c(n1)N)CC=O,2.8985,72.75,-0.1881,-0.0368,0.1513,0.125267,30.592,-434.114888,-434.106424,-434.10548,-434.148637,9
27111,c1coc(c1N)CC=O,1.9655,74.72,-0.1948,-0.0286,0.1662,0.124109,30.984,-437.916529,-437.908077,-437.907133,-437.950074,9
27112,c1nc(c(o1)CC=O)N,2.0002,70.19,-0.2025,-0.0354,0.1671,0.112724,29.828,-453.981906,-453.973606,-453.972661,-454.01546,9
27113,NC1=C(NC=C1)OC=N,2.1245,74.6,-0.1845,0.0173,0.2018,0.12512,31.919,-434.083207,-434.074413,-434.073469,-434.1174,9
27114,c1c[nH]c(c1N)OC=O,3.2791,69.71,-0.1914,-0.0024,0.1891,0.112794,30.989,-453.986085,-453.977456,-453.976512,-454.019979,9
27115,c1coc(c1N)NC=N,3.1984,78.93,-0.183,0.0134,0.1963,0.125957,31.092,-434.079657,-434.071156,-434.070212,-434.114078,9
27116,c1nc(c(o1)NC=N)N,2.6907,73.43,-0.2017,0.0016,0.2033,0.11454,29.827,-450.145228,-450.136843,-450.135898,-450.180162,9
27117,NC1=C(NC=N1)OC=N,1.6756,70.65,-0.1948,0.0108,0.2056,0.114001,30.329,-450.146798,-450.138338,-450.137394,-450.180791,9
27118,c1[nH]c(c(n1)N)OC=O,2.5965,65.81,-0.2023,-0.0091,0.1932,0.101716,29.375,-470.049245,-470.040996,-470.040051,-470.082792,9
27119,c1c[nH]c(c1N)NC=O,2.6149,76.98,-0.186,0.006,0.192,0.126896,30.747,-434.124818,-434.116633,-434.115689,-434.157658,9
27120,c1[nH]c(c(n1)N)NC=O,1.8925,72.28,-0.2028,-0.0044,0.1983,0.115554,29.359,-450.188526,-450.180503,-450.179559,-450.221424,9
27121,c1coc(c1N)NC=O,2.027,72.51,-0.184,-0.0006,0.1834,0.114263,29.685,-453.990868,-453.983004,-453.98206,-454.023421,9
27122,c1nc(c(o1)NC=O)N,3.315,69.17,-0.2171,-0.0136,0.2036,0.102338,28.584,-470.046953,-470.038841,-470.037897,-470.08106,9
27123,NC1=C(OC=N)OC=C1,2.7003,71.12,-0.1999,0.013,0.2128,0.112905,30.181,-453.952998,-453.944628,-453.943684,-453.986957,9
27124,NC1=C(OC=N)OC=N1,1.4529,67.07,-0.2109,-0.0009,0.21,0.101583,28.9,-470.016837,-470.008699,-470.007755,-470.050608,9
27125,c1coc(c1N)OC=O,3.9092,66.07,-0.2077,-0.0078,0.1999,0.100619,29.227,-473.855312,-473.847134,-473.84619,-473.888966,9
27126,c1nc(c(o1)OC=O)N,2.272,62.18,-0.2186,-0.0162,0.2024,0.089263,27.965,-489.918843,-489.910883,-489.909939,-489.952329,9
27127,c1c[nH]c(c1O)CC=O,2.3705,74.67,-0.1933,-0.0211,0.1721,0.123717,31.594,-437.92529,-437.916433,-437.915489,-437.96015,9
27128,c1[nH]c(c(n1)O)CC=O,1.7744,68.76,-0.1964,-0.0376,0.1588,0.113002,29.39,-453.996651,-453.988522,-453.987577,-454.030673,9
27129,c1nc(c(o1)CC=O)O,2.4478,65.67,-0.2258,-0.0283,0.1975,0.100147,28.524,-473.861225,-473.853083,-473.852138,-473.895307,9
27130,OC1=C(NC=C1)OC=N,4.1036,72.45,-0.1771,-0.0039,0.1732,0.113661,29.651,-453.969622,-453.961747,-453.960802,-454.002646,9
27131,c1c[nH]c(c1O)OC=O,2.7457,65.72,-0.2064,-0.0118,0.1946,0.100278,29.909,-473.861883,-473.85356,-473.852615,-473.895479,9
27132,c1coc(c1O)NC=N,2.1085,70.28,-0.2048,0.0193,0.2242,0.112757,30.701,-453.957241,-453.948663,-453.947719,-453.991445,9
27133,c1nc(c(o1)NC=N)O,2.292,66.13,-0.2195,0.0018,0.2213,0.101982,28.963,-470.026302,-470.018188,-470.017244,-470.059959,9
27134,OC1=C(NC=N1)OC=N,2.5914,67.43,-0.2028,0.0097,0.2125,0.101544,29.28,-470.025613,-470.017383,-470.016439,-470.059784,9
27135,c1[nH]c(c(n1)O)OC=O,3.7078,62.34,-0.2142,-0.0096,0.2047,0.089359,28.209,-489.927948,-489.920005,-489.919061,-489.961266,9
27136,c1c[nH]c(c1O)NC=O,2.5047,73.56,-0.1779,0.0068,0.1847,0.113457,30.63,-454.000956,-453.992416,-453.991472,-454.035541,9
27137,c1[nH]c(c(n1)O)NC=O,1.5507,69.14,-0.1908,-0.0034,0.1874,0.102954,28.723,-470.067915,-470.060129,-470.059185,-470.1005,9
27138,c1nc(c(o1)NC=O)O,3.1801,61.81,-0.2308,-0.0079,0.2229,0.089856,27.613,-489.927843,-489.920028,-489.919084,-489.961474,9
27139,OC1=C(OC=N)OC=C1,2.3899,67.13,-0.212,0.0051,0.2172,0.100394,29.099,-473.828753,-473.820667,-473.819723,-473.862388,9
27140,OC1=C(OC=N)OC=N1,3.094,63.33,-0.2275,-0.01,0.2175,0.089094,27.718,-489.893271,-489.885393,-489.884448,-489.927099,9
27141,c1coc(c1O)OC=O,2.5702,62.13,-0.2217,-0.0164,0.2053,0.088086,28.123,-493.73056,-493.72265,-493.721706,-493.763996,9
27142,c1nc(c(o1)OC=O)O,3.4728,58.52,-0.2354,-0.0209,0.2144,0.076848,26.728,-509.795406,-509.78774,-509.786796,-509.828709,9
27143,Cc1cc[nH]c1C2CC2,1.6604,88.3,-0.1838,0.0481,0.2318,0.171879,33.536,-366.042571,-366.033584,-366.03264,-366.077845,9
27144,CC1=C(NC=C1)C1CN1,0.836,83.04,-0.2012,0.038,0.2392,0.161248,32.23,-382.082643,-382.074019,-382.073075,-382.116519,9
27145,CC1=C(NC=C1)C1CO1,1.0396,80.86,-0.1965,0.0329,0.2293,0.148322,31.401,-401.967742,-401.959257,-401.958313,-402.001441,9
27146,Cc1cc[nH]c1N2CC2,2.6912,84.91,-0.189,0.045,0.234,0.160024,32.66,-382.073568,-382.064889,-382.063945,-382.107386,9
27147,Cc1c([nH]cn1)C2CC2,3.5141,83.94,-0.1993,0.0351,0.2344,0.160719,32.098,-382.105059,-382.096414,-382.09547,-382.139244,9
27148,CC1=C(NC=N1)C1CN1,1.6553,78.77,-0.2176,0.0248,0.2424,0.149997,30.831,-398.144712,-398.136357,-398.135413,-398.178288,9
27149,CC1=C(NC=N1)C1CO1,2.4001,76.41,-0.2131,0.0211,0.2342,0.137014,30.059,-418.029156,-418.020899,-418.019955,-418.062676,9
27150,Cc1ccoc1C2CC2,0.6314,84.58,-0.1982,0.0256,0.2238,0.159739,31.915,-385.915388,-385.906864,-385.90592,-385.949204,9
27151,CC1=C(OC=C1)C1CN1,1.8026,80.99,-0.2058,0.0128,0.2186,0.148828,30.807,-401.955291,-401.946984,-401.94604,-401.9888,9
27152,CC1=C(OC=C1)C1CO1,2.1727,77.27,-0.2166,0.0062,0.2228,0.135758,30.113,-421.834704,-421.826442,-421.825498,-421.868359,9
27153,Cc1ccoc1N2CC2,0.6398,81.09,-0.2039,0.0229,0.2268,0.147903,30.971,-401.949264,-401.940972,-401.940028,-401.982708,9
27154,Cc1c(ocn1)C2CC2,1.9742,80.35,-0.2154,0.0104,0.2258,0.148492,30.605,-401.979073,-401.970791,-401.969847,-402.012591,9
27155,CC1=C(OC=N1)C1CN1,1.0309,76.81,-0.2222,-0.0021,0.2201,0.13747,29.541,-418.018225,-418.01013,-418.009185,-418.051549,9
27156,CC1=C(OC=N1)C1CO1,1.8262,72.96,-0.2351,-0.0077,0.2274,0.124493,28.812,-437.897613,-437.889593,-437.888649,-437.93096,9
27157,Cc1c(ocn1)N2CC2,2.3777,76.91,-0.222,0.0073,0.2293,0.136584,29.697,-418.011839,-418.003747,-418.002802,-418.045147,9
27158,c1c[nH]c(c1N)C2CC2,1.8675,83.41,-0.1695,0.0515,0.2211,0.161349,33.192,-382.087853,-382.079224,-382.078279,-382.121406,9
27159,NC1=C(NC=C1)C1CN1,1.3128,79.84,-0.1799,0.0415,0.2214,0.150443,32.12,-398.12729,-398.118903,-398.117959,-398.160351,9
27160,NC1=C(NC=C1)C1CO1,0.3358,77.86,-0.1773,0.0358,0.2131,0.137401,31.348,-418.011281,-418.002945,-418.002,-418.044498,9
27161,c1c[nH]c(c1N)N2CC2,2.6697,81.64,-0.1682,0.0478,0.216,0.149216,32.494,-398.118238,-398.10974,-398.108795,-398.151466,9
27162,c1[nH]c(c(n1)N)C2CC2,3.224,79.19,-0.1781,0.0379,0.216,0.150292,31.654,-398.153558,-398.145257,-398.144313,-398.186825,9
27163,NC1=C(NC=N1)C1CN1,1.6026,75.72,-0.1879,0.0277,0.2156,0.139252,30.669,-414.192796,-414.184691,-414.183746,-414.225704,9
27164,NC1=C(NC=N1)C1CO1,1.5078,73.53,-0.1872,0.0226,0.2099,0.12627,29.856,-434.076608,-434.068561,-434.067617,-434.109669,9
27165,c1coc(c1N)C2CC2,1.5341,81.3,-0.1793,0.028,0.2073,0.14881,31.768,-401.958319,-401.94991,-401.948966,-401.99209,9
27166,NC1=C(OC=C1)C1CN1,1.8351,75.52,-0.1946,0.0192,0.2137,0.137985,30.554,-417.996807,-417.988655,-417.987711,-418.030418,9
27167,NC1=C(OC=C1)C1CO1,2.0055,74.15,-0.1962,0.0089,0.2051,0.124974,29.966,-437.879391,-437.871321,-437.870377,-437.912578,9
27168,c1coc(c1N)N2CC2,1.0308,77.99,-0.183,0.026,0.2091,0.137291,30.613,-417.993747,-417.985734,-417.98479,-418.026571,9
27169,c1nc(c(o1)C2CC2)N,1.7999,77.19,-0.1905,0.0107,0.2012,0.137646,30.398,-418.025234,-418.017056,-418.016112,-418.058733,9
27170,NC1=C(OC=N1)C1CN1,0.5504,71.52,-0.2074,0.0018,0.2092,0.126903,29.09,-434.063536,-434.055677,-434.054733,-434.09658,9
27171,NC1=C(OC=N1)C1CO1,0.8774,70.02,-0.2076,-0.0056,0.202,0.113789,28.593,-453.945809,-453.938,-453.937055,-453.97878,9
27172,c1nc(c(o1)N2CC2)N,2.1281,74.02,-0.1918,0.0101,0.2019,0.125931,29.416,-434.058924,-434.051083,-434.050139,-434.091691,9
27173,c1c[nH]c(c1O)C2CC2,1.2916,80.84,-0.1732,0.0461,0.2194,0.148297,32.67,-401.964882,-401.956176,-401.955232,-401.998893,9
27174,OC1=C(NC=C1)C1CN1,1.239,75.87,-0.1929,0.0338,0.2267,0.137969,31.031,-418.005906,-417.997769,-417.996825,-418.038822,9
27175,OC1=C(NC=C1)C1CO1,1.5416,73.58,-0.1872,0.032,0.2193,0.124877,30.411,-437.889887,-437.881743,-437.880799,-437.922926,9
27176,c1c[nH]c(c1O)N2CC2,3.8127,77.35,-0.1787,0.0423,0.221,0.136795,31.35,-417.997351,-417.989129,-417.988184,-418.030363,9
27177,c1[nH]c(c(n1)O)C2CC2,2.7052,76.66,-0.1856,0.0301,0.2157,0.137693,30.714,-418.033657,-418.025563,-418.024619,-418.066896,9
27178,OC1=C(NC=N1)C1CN1,1.8429,72.19,-0.2001,0.0196,0.2196,0.127083,29.311,-434.07508,-434.067291,-434.066347,-434.108108,9
27179,OC1=C(NC=N1)C1CO1,1.7142,69.29,-0.1999,0.0177,0.2176,0.11409,28.573,-453.957964,-453.950282,-453.949338,-453.990664,9
27180,c1[nH]c(c(n1)O)N2CC2,3.7947,73.39,-0.1908,0.0267,0.2175,0.125577,29.829,-434.060365,-434.052442,-434.051497,-434.093441,9
27181,c1coc(c1O)C2CC2,1.4764,77.4,-0.1879,0.0226,0.2105,0.136058,30.946,-421.83585,-421.827507,-421.826562,-421.869535,9
27182,c1coc(c1O)N2CC2,1.6971,73.68,-0.1945,0.0202,0.2146,0.124961,29.395,-437.871679,-437.863981,-437.863036,-437.904226,9
27183,c1nc(c(o1)C2CC2)O,0.631,73.3,-0.2018,0.0042,0.206,0.125352,29.207,-437.905075,-437.897276,-437.896332,-437.938002,9
27184,OC1=C(OC=N1)C1CN1,1.7529,69.79,-0.21,-0.0076,0.2024,0.114366,28.098,-453.944287,-453.936695,-453.935751,-453.976975,9
27185,OC1=C(OC=N1)C1CO1,1.8581,65.98,-0.2216,-0.012,0.2096,0.101448,27.313,-473.824653,-473.81716,-473.816216,-473.857326,9
27186,c1nc(c(o1)N2CC2)O,1.7604,69.98,-0.2077,0.0015,0.2092,0.113416,28.26,-453.935074,-453.927484,-453.92654,-453.967747,9
27187,CC1=C2C3CC3N2C=C1,1.5871,84.01,-0.1946,0.0241,0.2187,0.149231,29.332,-364.785965,-364.778492,-364.777548,-364.817983,9
27188,CC1=C2C3CC3N2C=N1,3.6062,79.85,-0.2084,0.0175,0.2259,0.137794,28.213,-380.844526,-380.837197,-380.836253,-380.876519,9
27189,NC1=C2C3CC3N2C=C1,0.8238,80.93,-0.1735,0.0248,0.1983,0.138619,29.052,-380.830374,-380.823192,-380.822248,-380.861697,9
27190,NC1=C2C3CC3N2C=N1,2.6882,76.72,-0.1815,0.016,0.1976,0.127363,27.793,-396.892251,-396.885286,-396.884342,-396.923484,9
27191,OC1=C2C3CC3N2C=C1,1.3773,76.47,-0.185,0.0212,0.2062,0.126037,28.062,-400.707159,-400.700187,-400.699243,-400.738319,9
27192,OC1=C2C3CC3N2C=N1,2.8133,72.3,-0.1956,0.0117,0.2073,0.115065,26.507,-416.772226,-416.765593,-416.764649,-416.803208,9
27193,Cc1c2c(c[nH]1)CC=C2,1.8096,88.26,-0.1805,0.0153,0.1958,0.149972,30.378,-364.865306,-364.857541,-364.856596,-364.897452,9
27194,Cc1c2c(co1)CC=C2,0.7601,83.93,-0.1966,-0.0022,0.1944,0.137697,28.791,-384.7348,-384.727416,-384.726472,-384.766578,9
27195,Cc1c2c(c[nH]1)[nH]cn2,3.1975,79.55,-0.1733,0.0181,0.1914,0.127407,29.195,-396.979507,-396.971862,-396.970918,-397.011555,9
27196,Cc1c2c(co1)[nH]cn2,2.9149,75.53,-0.1883,-0.005,0.1833,0.114964,27.649,-416.846014,-416.838741,-416.837796,-416.877689,9
27197,Cc1c2c(c[nH]1)ocn2,2.7851,74.79,-0.1941,0.0011,0.1952,0.115343,27.365,-416.849508,-416.842317,-416.841372,-416.881277,9
27198,Cc1c2c(co1)ocn2,0.5008,70.88,-0.2102,-0.0215,0.1887,0.102854,25.847,-436.714636,-436.707812,-436.706868,-436.746031,9
27199,c1c2c(c([nH]1)N)C=CC2,1.0415,83.55,-0.18,0.0136,0.1936,0.139171,29.932,-380.909504,-380.901843,-380.900899,-380.941773,9
27200,c1c2c(c(o1)N)C=CC2,1.4003,80.96,-0.1723,0.0089,0.1812,0.126793,28.769,-400.780552,-400.773298,-400.772353,-400.811989,9
27201,c1c2c(c([nH]1)N)nc[nH]2,2.4722,74.73,-0.1754,0.0186,0.1939,0.116689,28.616,-413.024153,-413.016619,-413.015675,-413.056622,9
27202,c1c2c(c(o1)N)nc[nH]2,2.2032,72.31,-0.1659,0.0065,0.1724,0.103992,27.74,-432.891759,-432.884594,-432.88365,-432.923041,9
27203,c1c2c(c([nH]1)N)nco2,1.7358,70.14,-0.1949,0.0009,0.1958,0.104502,26.87,-432.894071,-432.886935,-432.885991,-432.926535,9
27204,c1c2c(c(o1)N)nco2,1.3918,67.96,-0.1844,-0.0096,0.1748,0.0919,25.932,-452.760914,-452.754241,-452.753296,-452.791842,9
27205,c1c2c(c([nH]1)O)C=CC2,0.8568,79.37,-0.1712,0.0177,0.1888,0.126507,29.423,-400.787274,-400.779826,-400.778882,-400.818798,9
27206,Cc1ccn2c1C=CC2,1.548,88.89,-0.1806,-0.0067,0.1739,0.149909,29.637,-364.865809,-364.858135,-364.857191,-364.89816,9
27207,Cc1c2n(cn1)CC=C2,3.4524,84.06,-0.1959,-0.0172,0.1787,0.138815,28.222,-380.925773,-380.91838,-380.917436,-380.957788,9
27208,c1cn2c(c1N)C=CC2,1.4076,86.47,-0.1633,-0.0014,0.1619,0.139159,29.491,-380.909137,-380.901695,-380.900751,-380.94077,9
27209,c1nc(c2n1CC=C2)N,2.7804,81.94,-0.1731,-0.0109,0.1623,0.128211,27.959,-396.973335,-396.966233,-396.965289,-397.00465,9
27210,c1cn2c(c1O)C=CC2,1.4376,81.36,-0.1721,-0.0035,0.1685,0.126607,28.54,-400.786877,-400.779642,-400.778698,-400.818315,9
27211,c1nc(c2n1CC=C2)O,2.6882,76.71,-0.1843,-0.0143,0.17,0.116005,26.654,-416.853911,-416.847175,-416.846231,-416.8849,9
27212,Cc1c2c(c[nH]1)C=CC2,1.8782,87.49,-0.1814,0.0147,0.1961,0.149961,30.395,-364.865384,-364.857598,-364.856654,-364.897638,9
27213,Cc1c2c(co1)C=CC2,1.0335,82.99,-0.1984,-0.0035,0.1949,0.137675,28.815,-384.734829,-384.72743,-384.726486,-384.766652,9
27214,Cc1c2c(c[nH]1)nc[nH]2,3.8475,79.3,-0.174,0.0172,0.1913,0.127317,29.134,-396.978137,-396.970392,-396.969447,-397.01092,9
27215,Cc1c2c(co1)nc[nH]2,3.7501,75.18,-0.189,-0.0062,0.1829,0.114933,27.593,-416.844668,-416.837341,-416.836397,-416.876567,9
27216,Cc1c2c(c[nH]1)nco2,3.1179,74.61,-0.1943,0.0005,0.1949,0.115374,27.314,-416.848833,-416.841638,-416.840694,-416.880645,9
27217,Cc1c2c(co1)nco2,1.5713,70.56,-0.2107,-0.0225,0.1882,0.10291,25.793,-436.713936,-436.707109,-436.706164,-436.745361,9
27218,c1c2c(c([nH]1)N)CC=C2,1.4511,83.2,-0.1793,0.0142,0.1936,0.139148,29.962,-380.909745,-380.902082,-380.901138,-380.941976,9
27219,c1c2c(c(o1)N)CC=C2,1.6989,79.78,-0.1778,-0.0003,0.1775,0.126887,28.678,-400.78066,-400.773431,-400.772487,-400.812068,9
27220,c1c2c(c([nH]1)N)[nH]cn2,4.0425,74.71,-0.1759,0.0187,0.1946,0.116885,28.577,-413.021929,-413.014646,-413.013702,-413.05325,9
27221,c1c2c(c(o1)N)[nH]cn2,3.1491,71.05,-0.1905,-0.0065,0.184,0.104227,27.161,-432.890482,-432.883466,-432.882522,-432.921705,9
27222,c1c2c(c([nH]1)N)ocn2,2.5832,70.07,-0.1965,0.0011,0.1976,0.104758,26.78,-432.892715,-432.885821,-432.884877,-432.923892,9
27223,c1c2c(c(o1)N)ocn2,2.6213,67.23,-0.187,-0.0162,0.1708,0.091822,25.841,-452.757165,-452.750338,-452.749394,-452.788633,9
27224,c1c2c(c([nH]1)O)CC=C2,1.0759,79.21,-0.1745,0.0117,0.1862,0.126601,29.346,-400.787818,-400.780395,-400.77945,-400.819317,9
27225,c1c2c(c([nH]1)O)[nH]cn2,3.5828,70.83,-0.1753,0.016,0.1914,0.103899,27.95,-432.896974,-432.889779,-432.888835,-432.928218,9
27226,Cc1ccn2c1CC=C2,1.3033,86.74,-0.1946,0.0024,0.1969,0.149527,29.861,-364.863499,-364.855766,-364.854822,-364.896136,9
27227,Cc1c2n(cn1)C=CC2,3.3948,81.92,-0.2068,-0.0108,0.1961,0.138463,28.408,-380.922997,-380.915569,-380.914625,-380.955119,9
27228,c1cn2c(c1N)CC=C2,1.3933,84.23,-0.1703,0.0058,0.1761,0.138937,29.602,-380.907054,-380.899635,-380.89869,-380.93863,9
27229,c1nc(c2n1C=CC2)N,2.9532,79.38,-0.1801,-0.008,0.1721,0.127989,28.019,-396.97032,-396.963229,-396.962285,-397.001626,9
27230,c1cn2c(c1O)CC=C2,1.0854,79.7,-0.1813,0.0026,0.1838,0.126338,28.697,-400.784776,-400.777544,-400.7766,-400.816187,9
27231,c1nc(c2n1C=CC2)O,2.6746,74.91,-0.1927,-0.0124,0.1803,0.115754,26.769,-416.851092,-416.844358,-416.843414,-416.882073,9
27232,CC1=C2CCN2C(=N)O1,3.947,78.77,-0.1859,0.0272,0.2131,0.136964,29.961,-418.001818,-417.993853,-417.992909,-418.034367,9
27233,CC1=C2CCN2C(=O)N1,4.4312,77.44,-0.1814,0.0418,0.2233,0.137408,30.329,-418.037487,-418.029227,-418.028283,-418.070676,9
27234,CC1=C2CCN2C(=O)O1,5.4732,73.52,-0.2023,0.0247,0.2269,0.125068,28.811,-437.910184,-437.902317,-437.901373,-437.94305,9
27235,NC1=C2CCN2C(=N)O1,3.1574,74.7,-0.1866,0.0278,0.2144,0.126054,29.673,-434.046983,-434.039172,-434.038228,-434.079304,9
27236,NC1=C2CCN2C(=O)N1,5.0729,73.37,-0.1748,0.044,0.2189,0.126607,29.942,-434.079531,-434.071466,-434.070522,-434.112349,9
27237,NC1=C2CCN2C(=O)O1,5.2371,69.65,-0.1836,0.0331,0.2167,0.114042,28.676,-453.953758,-453.945914,-453.94497,-453.98662,9
27238,OC1=C2CCN2C(=N)O1,2.866,70.24,-0.1837,0.0358,0.2195,0.113484,28.75,-453.92213,-453.914508,-453.913564,-453.954266,9
27239,OC1=C2CCN2C(=O)N1,4.074,68.92,-0.1853,0.0377,0.223,0.113595,29.239,-453.955232,-453.947209,-453.946265,-453.988117,9
27240,OC1=C2CCN2C(=O)O1,3.8276,65.15,-0.1955,0.032,0.2275,0.101515,27.687,-473.831114,-473.823539,-473.822595,-473.863524,9
27241,Cc1c2c(c[nH]1)CCC2,1.5733,87.55,-0.187,0.0451,0.2321,0.173813,31.901,-366.069436,-366.061195,-366.060251,-366.102207,9
27242,Cc1c2c(co1)CCC2,1.0091,83.08,-0.2028,0.0232,0.2261,0.161478,30.415,-385.939484,-385.931596,-385.930651,-385.971913,9
27243,Cc1c2c(c[nH]1)NCC2,1.5401,84.21,-0.1661,0.0502,0.2163,0.162282,31.717,-382.106828,-382.098549,-382.097605,-382.139664,9
27244,Cc1c2c(co1)NCC2,1.7724,79.92,-0.1839,0.0308,0.2147,0.15016,30.05,-401.977843,-401.970046,-401.969102,-402.010131,9
27245,Cc1c2c(c[nH]1)OCC2,2.2118,79.9,-0.1796,0.0444,0.224,0.149591,30.739,-401.983592,-401.975379,-401.974434,-402.016666,9
27246,Cc1c2c(co1)OCC2,2.2212,75.73,-0.1979,0.0236,0.2215,0.137462,29.031,-421.853279,-421.84554,-421.844595,-421.885813,9
27247,Cc1c2c(c[nH]1)COC2,3.4562,80.05,-0.1984,0.036,0.2344,0.149501,30.342,-401.982686,-401.974375,-401.973431,-402.016635,9
27248,Cc1c2c(co1)COC2,1.073,75.75,-0.2149,0.0132,0.2281,0.137245,28.857,-421.851104,-421.843252,-421.842308,-421.883979,9
27249,Cc1c2c(c[nH]1)CCN2,1.5418,84.21,-0.1755,0.046,0.2215,0.1625,31.461,-382.105547,-382.097388,-382.096444,-382.138089,9
27250,Cc1c2c(co1)CCN2,1.7391,80.27,-0.182,0.0293,0.2112,0.150215,29.925,-401.976905,-401.969106,-401.968162,-402.009235,9
27251,Cc1c2c(c[nH]1)CCO2,1.7432,80.47,-0.1783,0.0447,0.223,0.149769,30.63,-401.983473,-401.975346,-401.974402,-402.016163,9
27252,Cc1c2c(co1)CCO2,1.6346,76.32,-0.1953,0.0228,0.2182,0.137585,28.934,-421.852871,-421.845175,-421.844231,-421.885243,9
27253,Cc1c2c(c[nH]1)OCO2,1.8087,72.81,-0.1905,0.0419,0.2325,0.125688,29.245,-437.895702,-437.887847,-437.886903,-437.928121,9
27254,Cc1c2c(co1)OCO2,0.9525,68.8,-0.208,0.0256,0.2336,0.113463,27.567,-457.765047,-457.757582,-457.756637,-457.79725,9
27255,c1c2c(c([nH]1)N)CCC2,0.9546,82.96,-0.1862,0.0498,0.236,0.16298,31.449,-382.113747,-382.105584,-382.104639,-382.146804,9
27256,c1c2c(c(o1)N)CCC2,1.6053,79.68,-0.1767,0.0378,0.2145,0.150621,30.312,-401.985177,-401.977445,-401.976501,-402.017213,9
27257,c1c2c(c([nH]1)N)CCN2,1.8606,80.09,-0.1619,0.0566,0.2185,0.15146,31.403,-398.150987,-398.14281,-398.141866,-398.183691,9
27258,c1c2c(c(o1)N)CCN2,2.4934,76.46,-0.1689,0.0489,0.2178,0.139327,29.98,-418.02403,-418.016396,-418.015452,-418.055861,9
27259,c1c2c(c([nH]1)N)CCO2,2.4238,76.03,-0.1728,0.05,0.2228,0.138962,30.306,-418.02786,-418.019917,-418.018973,-418.060272,9
27260,c1c2c(c(o1)N)CCO2,2.8834,72.3,-0.1782,0.0426,0.2208,0.12664,28.951,-437.899783,-437.892214,-437.891269,-437.93183,9
27261,c1c2c(c([nH]1)N)COC2,2.5055,75.51,-0.2005,0.0403,0.2408,0.138666,29.87,-418.026981,-418.018774,-418.01783,-418.061283,9
27262,c1c2c(c(o1)N)COC2,1.9184,72.38,-0.1877,0.0289,0.2166,0.126392,28.787,-437.896808,-437.889131,-437.888187,-437.929157,9
27263,c1c2c(c(o1)N)NCC2,0.9436,76.28,-0.182,0.03,0.2119,0.139459,29.549,-418.022595,-418.015077,-418.014132,-418.054339,9
27264,c1c2c(c([nH]1)N)OCC2,0.7137,75.69,-0.1801,0.0489,0.229,0.139121,30.118,-418.02723,-418.019334,-418.01839,-418.059578,9
27265,c1c2c(c(o1)N)OCC2,1.6179,72.27,-0.1979,0.0221,0.22,0.126585,28.677,-437.896472,-437.888934,-437.88799,-437.928548,9
27266,c1c2c(c([nH]1)N)OCO2,1.172,68.46,-0.1901,0.0462,0.2362,0.114983,28.775,-453.939399,-453.931752,-453.930807,-453.971537,9
27267,c1c2c(c(o1)N)OCO2,1.5056,65.14,-0.1853,0.0377,0.223,0.102533,27.484,-473.808058,-473.800711,-473.799767,-473.839963,9
27268,c1c2c(c([nH]1)O)CCC2,0.7142,78.92,-0.1749,0.0576,0.2325,0.150411,30.902,-401.991756,-401.983858,-401.982914,-402.023841,9
27269,c1c2c(c([nH]1)O)CCN2,1.2799,75.58,-0.1625,0.0655,0.228,0.138863,30.724,-418.029322,-418.021362,-418.020418,-418.061464,9
27270,c1c2c(c([nH]1)O)CCO2,2.1273,71.44,-0.1736,0.0605,0.2341,0.126238,29.692,-437.905934,-437.898094,-437.89715,-437.938134,9
27271,[O-]C1=C2C[NH2+]CC2=CO1,11.9635,77.57,-0.1319,-0.0052,0.1267,0.126962,28.114,-437.853279,-437.846083,-437.845138,-437.884981,9
27272,c1c2c(c([nH]1)O)COC2,2.2912,71.57,-0.1864,0.0492,0.2357,0.12609,29.367,-437.904227,-437.896293,-437.895349,-437.937007,9
27273,c1c2c(c([nH]1)O)NCC2,0.3846,75.31,-0.1706,0.055,0.2256,0.139223,30.274,-418.02657,-418.018842,-418.017898,-418.058435,9
27274,c1c2c(c(o1)O)NCC2,1.142,71.94,-0.1801,0.0301,0.2101,0.12661,28.815,-437.897576,-437.890111,-437.889166,-437.929391,9
27275,c1c2c(c([nH]1)O)OCC2,0.8725,71.57,-0.1687,0.0526,0.2213,0.126105,29.802,-437.902357,-437.894447,-437.893503,-437.934667,9
27276,c1c2c(c([nH]1)O)OCO2,1.34,64.28,-0.1827,0.0521,0.2348,0.102291,28.145,-473.81456,-473.807094,-473.806149,-473.846339,9
27277,Cc1ccn2c1CCC2,2.0095,87.3,-0.1875,0.055,0.2425,0.173884,31.143,-366.070396,-366.062242,-366.061298,-366.103363,9
27278,Cc1c2n(cn1)CCC2,3.9758,82.56,-0.2026,0.0419,0.2446,0.162811,29.77,-382.130848,-382.122959,-382.122015,-382.163522,9
27279,Cc1ccn2c1NCC2,2.6049,83.77,-0.1743,0.0557,0.23,0.162532,30.662,-382.106216,-382.098196,-382.097252,-382.13882,9
27280,Cc1ccn2c1OCC2,2.7224,79.87,-0.1767,0.0528,0.2295,0.149774,29.84,-401.982199,-401.974228,-401.973284,-402.01497,9
27281,Cc1c2n(cn1)CCO2,4.4594,75.53,-0.1926,0.0375,0.23,0.138641,28.429,-418.04074,-418.033037,-418.032093,-418.073281,9
27282,c1cn2c(c1N)CCC2,2.0099,83.98,-0.1662,0.0562,0.2225,0.163113,30.953,-382.113171,-382.105215,-382.104271,-382.145519,9
27283,c1nc(c2n1CCC2)N,3.5612,79.35,-0.1759,0.042,0.218,0.152227,29.428,-398.177493,-398.169886,-398.168942,-398.209492,9
27284,c1cn2c(c1N)NCC2,2.0673,80.29,-0.1598,0.0559,0.2157,0.151858,30.33,-398.148364,-398.140563,-398.139619,-398.18053,9
27285,c1cn2c(c1N)OCC2,2.8615,76.18,-0.1637,0.0529,0.2165,0.138966,29.609,-418.022536,-418.014733,-418.013789,-418.05489,9
27286,c1nc(c2n1CCO2)N,4.0756,72.09,-0.1701,0.0371,0.2073,0.127815,28.22,-434.084355,-434.076813,-434.075869,-434.116522,9
27287,c1cn2c(c1O)CCC2,1.5081,79.66,-0.1765,0.0519,0.2284,0.150555,30.072,-401.991375,-401.983633,-401.982689,-402.023472,9
27288,c1nc(c2n1CCC2)O,3.265,75.07,-0.1883,0.0361,0.2244,0.139999,28.207,-418.058732,-418.051499,-418.050555,-418.090357,9
27289,c1cn2c(c1O)NCC2,3.5201,75.71,-0.1722,0.0511,0.2233,0.139396,29.307,-418.025144,-418.017639,-418.016695,-418.056997,9
27290,c1nc(c2n1CCN2)O,3.8497,71.61,-0.1787,0.0349,0.2136,0.128415,27.807,-434.091024,-434.083853,-434.082909,-434.122577,9
27291,c1cn2c(c1O)OCC2,3.6138,71.78,-0.17,0.0487,0.2187,0.126345,28.805,-437.899129,-437.891541,-437.890597,-437.931199,9
27292,c1nc(c2n1CCO2)O,4.1312,67.86,-0.1801,0.031,0.211,0.115494,27.134,-453.963543,-453.956397,-453.955453,-453.995151,9
27293,CC1=CC(=[NH2+])C([O-])=CO1,5.4096,82.31,-0.1772,-0.0427,0.1346,0.124245,31.309,-437.927482,-437.919166,-437.918222,-437.960405,9
27294,Cc1cc(=O)c(c[nH]1)C,6.3826,83.99,-0.2087,-0.0065,0.2022,0.148369,32.787,-402.026941,-402.018153,-402.017209,-402.06026,9
27295,Cc1cc(=O)c(co1)C,3.8942,79.29,-0.2301,-0.0293,0.2008,0.13567,31.477,-421.893195,-421.884663,-421.883719,-421.926329,9
27296,Cc1cc(=O)c(c[nH]1)N,5.9383,82.22,-0.1856,-0.0059,0.1797,0.137786,32.393,-418.078636,-418.0702,-418.069256,-418.111475,9
27297,Cc1cc(=O)c(co1)N,3.4726,77.44,-0.2077,-0.0287,0.179,0.125061,31.136,-437.943907,-437.935736,-437.934791,-437.976441,9
27298,Cc1cc(=O)c(c[nH]1)O,7.4873,77.15,-0.1995,-0.0087,0.1909,0.124891,31.621,-437.944496,-437.936119,-437.935174,-437.977321,9
27299,Cc1cc(=O)c(co1)O,5.0021,72.56,-0.2279,-0.0319,0.196,0.112284,30.147,-457.810323,-457.802273,-457.801329,-457.842871,9
27300,Cc1c[nH]c(cc1=O)N,6.595,80.59,-0.206,-0.0003,0.2056,0.137708,32.472,-418.076795,-418.068293,-418.067349,-418.109553,9
27301,Cc1c[nH]c(nc1=O)N,7.3631,75.73,-0.2223,-0.0091,0.2132,0.126144,31.4,-434.143413,-434.135109,-434.134165,-434.176092,9
27302,Cc1c[nH]c(cc1=O)O,5.3492,75.52,-0.2118,-0.0033,0.2085,0.125214,31.339,-437.957721,-437.949481,-437.948536,-437.990292,9
27303,CC1=CNC(O)=NC1=N,4.5617,76.38,-0.2067,-0.0055,0.2012,0.126528,30.713,-434.129273,-434.121252,-434.120307,-434.161655,9
27304,Cc1c[nH]c(nc1=O)O,5.8227,70.75,-0.2327,-0.0171,0.2156,0.114154,29.697,-454.027953,-454.020059,-454.019114,-454.060364,9
27305,Cc1coc(cc1=O)N,4.9425,76.24,-0.2218,-0.0161,0.2057,0.124895,31.404,-437.946812,-437.938507,-437.937563,-437.97948,9
27306,CC1=COC(N)=NC1=N,4.3303,76.68,-0.222,-0.0105,0.2114,0.125927,31.14,-434.118552,-434.110361,-434.109417,-434.151104,9
27307,Cc1coc(nc1=O)N,5.4994,71.11,-0.237,-0.0235,0.2135,0.11332,30.406,-454.015623,-454.00745,-454.006506,-454.048287,9
27308,CC1=COC(O)=CC1=N,3.5459,76.78,-0.2128,-0.0124,0.2005,0.124994,30.855,-437.925829,-437.917748,-437.916803,-437.958245,9
27309,Cc1coc(cc1=O)O,4.9094,71.29,-0.2314,-0.0256,0.2058,0.112493,30.008,-457.824007,-457.815988,-457.815044,-457.856507,9
27310,CC1=COC(O)=NC1=N,4.3847,71.86,-0.2345,-0.0219,0.2126,0.113688,29.49,-453.992218,-453.984389,-453.983445,-454.024563,9
27311,Cc1coc(nc1=O)O,3.3742,66.2,-0.2515,-0.036,0.2155,0.101559,28.297,-473.892998,-473.885337,-473.884392,-473.925356,9
27312,CC1=NC(=N)C(C)=CO1,3.2935,80.1,-0.2294,-0.0221,0.2073,0.1363,31.401,-418.058796,-418.050282,-418.049338,-418.091991,9
27313,CC1=NC(=N)C(N)=CO1,2.846,78.16,-0.2034,-0.0208,0.1826,0.125565,31.189,-434.1095,-434.101256,-434.100312,-434.14229,9
27314,CC1=NC(=N)C(O)=CN1,5.1544,78.03,-0.1982,-0.0104,0.1878,0.126149,30.545,-434.123935,-434.115843,-434.114899,-434.156984,9
27315,Cc1c[nH]c(nc1=O)C,7.1059,79.07,-0.2254,-0.0138,0.2116,0.136487,31.778,-418.086031,-418.077322,-418.076378,-418.119687,9
27316,Cc1coc(nc1=O)C,4.7118,74.41,-0.2454,-0.0376,0.2078,0.123693,30.607,-437.954286,-437.945795,-437.944851,-437.987683,9
27317,Cc1[nH]cc(c(=O)n1)N,6.7243,77.45,-0.1985,-0.0118,0.1867,0.125902,31.416,-434.138142,-434.129768,-434.128824,-434.171513,9
27318,Cc1nc(=O)c(co1)N,4.4596,72.63,-0.2186,-0.0363,0.1823,0.113045,30.313,-454.005091,-453.996927,-453.995983,-454.038007,9
27319,Cc1[nH]cc(c(=O)n1)O,6.4429,72.23,-0.2194,-0.0246,0.1948,0.113968,29.363,-454.020451,-454.012506,-454.011562,-454.054053,9
27320,Cc1nc(=O)c(co1)O,5.897,67.87,-0.2424,-0.0403,0.202,0.100298,29.256,-473.871354,-473.863337,-473.862393,-473.904243,9
27321,NC1=CC(=N)C(O)=CN1,6.1207,79.33,-0.1804,0.0047,0.1852,0.126823,32.04,-434.097268,-434.089135,-434.088191,-434.129427,9
27322,NC1=CC(=[NH2+])C([O-])=CO1,6.6651,78.17,-0.1655,-0.0269,0.1386,0.113509,31.254,-453.980211,-453.972244,-453.971299,-454.012188,9
27323,c1c(=O)c(c[nH]c1N)N,6.1743,78.42,-0.1844,0.0009,0.1852,0.127142,32.103,-434.128029,-434.119901,-434.118956,-434.160125,9
27324,c1c(=O)c(coc1N)N,4.5898,73.94,-0.203,-0.0137,0.1893,0.114313,31.05,-453.997549,-453.989633,-453.988688,-454.029532,9
27325,c1c(=O)c(c[nH]c1N)O,7.5087,73.54,-0.1992,-0.003,0.1962,0.114294,31.254,-453.994015,-453.985963,-453.985019,-454.026175,9
27326,c1c(=O)c(coc1N)O,5.9237,69.25,-0.2226,-0.0176,0.205,0.101508,30.098,-473.863624,-473.855801,-473.854857,-473.895678,9
27327,c1c(=O)c(c[nH]c1O)N,4.8319,73.29,-0.1887,-0.0004,0.1883,0.114621,31.02,-454.008991,-454.001114,-454.000169,-454.040901,9
27328,NC1=CNC(O)=NC1=N,3.9798,74.06,-0.1859,0.0024,0.1884,0.115753,30.553,-450.180409,-450.172664,-450.17172,-450.212283,9
27329,c1c(c(=O)nc([nH]1)O)N,5.4181,68.53,-0.2012,-0.0106,0.1905,0.103506,29.445,-470.079093,-470.071549,-470.070605,-470.110855,9
27330,NC1=COC(O)=CC1=N,3.0485,74.35,-0.1975,-0.009,0.1885,0.11425,30.624,-453.976855,-453.969081,-453.968137,-454.008752,9
27331,c1c(=O)c(coc1O)N,4.5408,68.96,-0.212,-0.0227,0.1894,0.101922,29.655,-473.87517,-473.86755,-473.866606,-473.906977,9
27332,NC1=COC(O)=NC1=N,4.0541,69.38,-0.2089,-0.0164,0.1925,0.102963,29.298,-470.04289,-470.035361,-470.034417,-470.074692,9
27333,c1c(c(=O)nc(o1)O)N,3.1325,63.9,-0.222,-0.0314,0.1906,0.090895,28.07,-489.943508,-489.936198,-489.935254,-489.975207,9
27334,NC1=NC(=N)C(N)=CO1,3.858,74.2,-0.1987,-0.0058,0.193,0.115238,30.881,-450.16872,-450.160847,-450.159903,-450.200718,9
27335,NC1=[NH+]C(=N)C([O-])=CN1,8.4459,79.98,-0.1742,-0.0304,0.1438,0.115171,30.381,-450.144451,-450.136465,-450.13552,-450.176945,9
27336,c1c(c(=O)nc([nH]1)N)N,6.9357,73.55,-0.1938,-0.0042,0.1896,0.11552,31.099,-450.194511,-450.186557,-450.185613,-450.226553,9
27337,c1c(c(=O)nc(o1)N)N,5.0855,68.76,-0.2105,-0.0192,0.1913,0.102701,30.093,-470.065983,-470.058178,-470.057234,-470.097994,9
27338,c1c(c(=O)nc([nH]1)N)O,6.8928,68.64,-0.2133,-0.0143,0.199,0.103577,29.155,-470.077396,-470.069905,-470.068961,-470.109097,9
27339,OC1=CC(=N)C(O)=CN1,6.3314,75.28,-0.1888,-0.0024,0.1864,0.113805,31.068,-453.967619,-453.959665,-453.958721,-453.999718,9
27340,c1c(=O)c(c[nH]c1O)O,6.3756,68.54,-0.2034,-0.0041,0.1993,0.101701,30.229,-473.874851,-473.867009,-473.866065,-473.906877,9
27341,c1c(=O)c(coc1O)O,6.0742,64.42,-0.2329,-0.0268,0.2061,0.0891,28.72,-493.740775,-493.733226,-493.732282,-493.77268,9
27342,OC1=NC(=N)C(O)=CN1,4.0015,69.34,-0.2027,-0.0066,0.1961,0.103708,28.605,-470.063883,-470.056607,-470.055663,-470.095414,9
27343,CC1=CC(=N)N=C(C)O1,4.1974,81.31,-0.2274,-0.021,0.2064,0.136024,31.483,-418.062127,-418.053575,-418.052631,-418.095392,9
27344,CC1=CC(=N)N=C(N)O1,5.128,77.97,-0.219,-0.01,0.209,0.125667,31.186,-434.122077,-434.113856,-434.112912,-434.154704,9
27345,CC1=CC(=N)N=C(O)N1,5.2416,77.37,-0.2054,-0.006,0.1994,0.126271,30.797,-434.130903,-434.122807,-434.121863,-434.163458,9
27346,CC1=CC(=N)N=C(O)O1,2.9294,73.19,-0.2316,-0.0202,0.2115,0.113801,29.219,-454.000137,-453.992376,-453.991432,-454.03248,9
27347,Cc1cc(=O)cc([nH]1)C,6.9581,83.98,-0.2069,-0.0068,0.2001,0.148186,32.853,-402.027418,-402.018616,-402.017672,-402.060819,9
27348,Cc1cc(=O)cc(o1)C,4.7503,79.79,-0.2257,-0.0279,0.1978,0.135441,31.535,-421.895976,-421.887458,-421.886514,-421.929113,9
27349,Cc1cc(=O)cc([nH]1)N,7.1271,80.68,-0.2037,-0.002,0.2017,0.137546,32.503,-418.077371,-418.068875,-418.067931,-418.110176,9
27350,Cc1cc(=O)cc(o1)N,5.6914,76.78,-0.2174,-0.0159,0.2015,0.124708,31.412,-437.94939,-437.94112,-437.940176,-437.982024,9
27351,Cc1cc(=O)cc([nH]1)O,5.9446,75.83,-0.2094,-0.0046,0.2048,0.125055,31.383,-437.958412,-437.950167,-437.949223,-437.991047,9
27352,Cc1cc(=O)cc(o1)O,5.8291,72.04,-0.2268,-0.0253,0.2016,0.112241,30.065,-457.826648,-457.818631,-457.817687,-457.859161,9
27353,Cc1cc(=O)nc([nH]1)C,7.8442,79.08,-0.2223,-0.015,0.2073,0.136321,31.836,-418.087067,-418.07835,-418.077406,-418.120683,9
27354,Cc1cc(=O)nc(o1)C,5.7051,74.96,-0.2417,-0.036,0.2057,0.12345,30.66,-437.957748,-437.94925,-437.948306,-437.991172,9
27355,Cc1cc(=O)nc([nH]1)N,8.0577,75.82,-0.2189,-0.0106,0.2082,0.125957,31.436,-434.144722,-434.136393,-434.135449,-434.177496,9
27356,Cc1cc(=O)nc(o1)N,6.4229,71.71,-0.233,-0.0234,0.2096,0.113107,30.415,-454.019012,-454.010846,-454.009902,-454.051698,9
27357,Cc1cc(=O)nc([nH]1)O,6.614,71.08,-0.2289,-0.0181,0.2109,0.113958,29.73,-454.029463,-454.021544,-454.0206,-454.061973,9
27358,Cc1cc(=O)nc(o1)O,4.4355,67.07,-0.2471,-0.0351,0.212,0.101337,28.323,-473.896758,-473.889103,-473.888159,-473.929125,9
27359,CC1=NC(=N)C=C(N)O1,5.2352,78.38,-0.2077,-0.0153,0.1924,0.125272,31.352,-434.114538,-434.106209,-434.105265,-434.14738,9
27360,CC1=NC(=N)C=C(O)N1,5.5908,77.31,-0.1993,-0.007,0.1922,0.125487,31.415,-434.119618,-434.111273,-434.110329,-434.152533,9
27361,CC1=NC(=N)C=C(O)O1,5.3247,73.48,-0.2208,-0.0246,0.1962,0.112708,30.142,-453.991552,-453.98343,-453.982486,-454.024302,9
27362,CC1=NC(=N)N=C(C)N1,7.4053,80.53,-0.2215,-0.022,0.1994,0.136724,31.856,-414.246089,-414.237283,-414.236339,-414.280164,9
27363,CC1=NC(=N)N=C(C)O1,5.1658,76.35,-0.2495,-0.0299,0.2196,0.124058,30.557,-434.120608,-434.112117,-434.111173,-434.154163,9
27364,CC1=NC(=N)[NH+]=C(N)[N-]1,4.5514,77.54,-0.2169,-0.0227,0.1943,0.126647,31.253,-430.320023,-430.311712,-430.310768,-430.352884,9
27365,CC1=NC(=N)N=C(N)O1,6.3513,73.24,-0.2337,-0.0217,0.212,0.113671,30.319,-450.181434,-450.173241,-450.172296,-450.214345,9
27366,CC1=NC(=N)N=C(O)N1,6.2623,72.56,-0.2247,-0.0195,0.2052,0.114263,29.793,-450.187399,-450.179353,-450.178409,-450.220368,9
27367,CC1=NC(=N)N=C(O)O1,3.9983,68.54,-0.2506,-0.033,0.2177,0.101816,28.294,-470.058723,-470.051024,-470.05008,-470.091297,9
27368,Cc1[nH]c(cc(=O)n1)N,8.3106,76.0,-0.2181,-0.0094,0.2087,0.125597,31.588,-434.137809,-434.129359,-434.128415,-434.170884,9
27369,Cc1nc(=O)cc(o1)N,6.8652,72.18,-0.2314,-0.0243,0.2071,0.11274,30.579,-454.01218,-454.003942,-454.002998,-454.045035,9
27370,Cc1[nH]c(cc(=O)n1)O,6.9795,71.24,-0.2251,-0.0145,0.2107,0.113191,30.31,-454.018112,-454.009959,-454.009015,-454.050995,9
27371,Cc1nc(=O)cc(o1)O,6.4258,67.49,-0.2447,-0.0348,0.2098,0.100287,29.178,-473.888486,-473.880514,-473.87957,-473.921232,9
27372,Cc1nc(=O)nc(o1)C,6.3588,70.06,-0.2574,-0.0452,0.2122,0.111435,29.753,-454.01786,-454.009358,-454.008414,-454.051972,9
27373,Cc1[nH]c(nc(=O)n1)N,9.0959,71.06,-0.2336,-0.0207,0.213,0.113939,30.532,-450.204119,-450.195805,-450.19486,-450.237367,9
27374,Cc1nc(=O)nc(o1)N,7.4433,67.03,-0.2493,-0.0331,0.2162,0.101007,29.615,-470.080515,-470.072294,-470.07135,-470.113697,9
27375,Cc1nc(=O)nc(o1)O,5.0893,62.51,-0.2646,-0.0462,0.2184,0.089301,27.419,-489.957189,-489.949546,-489.948602,-489.989968,9
27376,NC1=CC(=N)C=C(O)O1,5.1798,75.0,-0.2017,0.003,0.2046,0.113825,30.843,-453.979277,-453.971292,-453.970348,-454.011514,9
27377,NC1=CC(=N)N=C(N)O1,5.7461,74.92,-0.2034,0.0071,0.2105,0.115055,30.863,-450.17337,-450.165416,-450.164472,-450.20558,9
27378,NC1=CC(=N)N=C(O)N1,5.4788,74.21,-0.1982,0.0089,0.2071,0.115713,30.329,-450.180314,-450.172547,-450.171602,-450.212356,9
27379,NC1=CC(=N)N=C(O)O1,4.0138,70.23,-0.2121,-0.001,0.2111,0.103013,29.129,-470.051933,-470.044367,-470.043423,-470.083909,9
27380,c1c(=O)cc([nH]c1N)N,7.1588,77.52,-0.2021,0.004,0.206,0.127134,31.893,-434.127506,-434.119415,-434.118471,-434.159682,9
27381,c1c(=O)cc(oc1N)N,6.1621,73.65,-0.2113,-0.0015,0.2098,0.114031,31.134,-454.001471,-453.993441,-453.992497,-454.0337,9
27382,c1c(=O)cc([nH]c1N)O,6.0679,72.57,-0.2062,0.0065,0.2127,0.114393,31.031,-454.008022,-454.000066,-453.999122,-454.04014,9
27383,c1c(=O)cc(oc1N)O,6.76,68.99,-0.2196,-0.009,0.2106,0.101425,29.988,-473.878416,-473.870572,-473.869628,-473.910567,9
27384,c1c([nH]c(nc1=O)N)N,8.3063,72.79,-0.2161,0.0006,0.2166,0.115514,30.854,-450.195473,-450.187538,-450.186594,-450.227642,9
27385,c1c(oc(nc1=O)N)N,7.2121,68.84,-0.2261,-0.0054,0.2206,0.10248,30.132,-470.072031,-470.064152,-470.063207,-470.104248,9
27386,c1c([nH]c(nc1=O)O)N,7.1172,68.01,-0.223,-0.0019,0.2211,0.103277,29.463,-470.079943,-470.072285,-470.071341,-470.111972,9
27387,c1c(oc(nc1=O)O)N,5.6526,64.27,-0.2355,-0.0146,0.2209,0.090548,28.286,-489.950545,-489.943097,-489.942153,-489.982487,9
27388,NC1=[NH+]C(=N)C=C([O-])N1,8.072,75.39,-0.1728,-0.0145,0.1583,0.11474,31.211,-450.177314,-450.169266,-450.168322,-450.209646,9
27389,NC1=NC(=N)N=C(N)O1,6.8739,70.05,-0.2233,0.003,0.2263,0.103425,29.87,-466.240889,-466.233077,-466.232133,-466.273138,9
27390,NC1=[NH+]C(=N)N=C(O)[N-]1,3.7205,69.2,-0.219,-0.0134,0.2056,0.104597,28.93,-466.263412,-466.255913,-466.254969,-466.295308,9
27391,NC1=NC(=N)N=C(O)O1,4.8591,65.36,-0.2352,-0.0056,0.2296,0.091379,28.113,-486.118979,-486.111549,-486.110605,-486.150988,9
27392,c1c([nH]c(nc1=O)N)O,7.1395,67.95,-0.2213,0.0039,0.2252,0.102825,29.926,-470.075554,-470.067765,-470.066821,-470.107671,9
27393,c1([nH]c(nc(=O)n1)N)N,9.3406,68.0,-0.2307,-0.0017,0.229,0.103856,29.827,-466.262628,-466.254819,-466.253875,-466.294918,9
27394,c1(nc(=O)nc(o1)N)N,8.1428,63.94,-0.2419,-0.009,0.233,0.090793,29.188,-486.141444,-486.133633,-486.132688,-486.173829,9
27395,c1(nc(=O)nc(o1)O)N,6.2198,59.41,-0.2546,-0.0189,0.2356,0.07879,27.336,-506.019349,-506.011912,-506.010968,-506.051536,9
27396,OC1=CC(=N)C=C(O)N1,5.0002,74.54,-0.1935,0.0056,0.1991,0.113888,30.949,-453.981087,-453.973173,-453.972229,-454.013168,9
27397,OC1=CC(=N)C=C(O)O1,5.5095,70.14,-0.2111,-0.0034,0.2078,0.100986,29.912,-473.856104,-473.848161,-473.847217,-473.888459,9
27398,OC1=CC(=N)N=C(O)N1,4.3624,69.01,-0.2037,0.0087,0.2124,0.103043,29.371,-470.060082,-470.052466,-470.051522,-470.092103,9
27399,c1c(=O)cc([nH]c1O)O,4.9049,67.67,-0.2117,0.0077,0.2194,0.101846,29.949,-473.888432,-473.880708,-473.879764,-473.920404,9
27400,c1c(=O)cc(oc1O)O,6.6128,64.33,-0.2283,-0.0168,0.2116,0.0887,28.899,-493.754751,-493.747032,-493.746088,-493.786909,9
27401,OC1=NC(=N)N=C(O)N1,5.126,64.4,-0.2272,-0.0043,0.2229,0.091899,27.67,-486.128154,-486.120871,-486.119927,-486.160146,9
27402,OC1=NC(=N)N=C(O)O1,4.7422,60.76,-0.2515,-0.0178,0.2337,0.079132,26.391,-505.991552,-505.984516,-505.983571,-506.023339,9
27403,c1(=O)nc(oc(n1)O)O,3.8371,54.83,-0.2694,-0.0328,0.2366,0.067164,25.063,-525.894664,-525.887859,-525.886915,-525.926381,9
27404,CC1=CC(=N)C=NC=N1,1.0833,85.13,-0.2401,-0.0785,0.1616,0.125308,29.492,-396.941868,-396.933973,-396.933029,-396.974395,9
27405,CC1=CC(=N)N=CC=N1,2.5934,83.79,-0.2373,-0.0891,0.1482,0.125159,29.505,-396.940602,-396.932742,-396.931797,-396.973093,9
27406,CC1=CC(=N)N=CN=C1,3.1775,82.14,-0.2451,-0.0818,0.1633,0.125628,29.361,-396.946671,-396.938796,-396.937851,-396.979167,9
27407,Cc1ccccc(=O)c1,4.5083,88.98,-0.2311,-0.0748,0.1563,0.137576,29.954,-384.744243,-384.736305,-384.735361,-384.777062,9
27408,Cc1cc(=O)cccn1,2.8397,84.3,-0.2458,-0.0935,0.1522,0.125169,29.274,-400.788666,-400.780707,-400.779763,-400.822104,9
27409,Cc1cc(=O)ccnc1,3.1604,83.83,-0.2457,-0.0919,0.1538,0.125231,29.279,-400.786721,-400.778728,-400.777784,-400.820105,9
27410,Cc1ccncc(=O)c1,4.2929,84.93,-0.2363,-0.0838,0.1525,0.125063,29.375,-400.785518,-400.777564,-400.77662,-400.81857,9
27411,Cc1cc(=O)cncn1,2.3478,79.55,-0.2466,-0.0888,0.1577,0.112809,28.722,-416.835612,-416.827777,-416.826833,-416.868193,9
27412,Cc1cccnc(=O)c1,5.2422,81.9,-0.2455,-0.078,0.1675,0.125106,29.316,-400.792669,-400.784849,-400.783905,-400.825113,9
27413,Cc1cc(=O)nccn1,3.801,77.73,-0.2527,-0.0936,0.159,0.112706,28.662,-416.836008,-416.828266,-416.827322,-416.868397,9
27414,Cc1cc(=O)ncnc1,4.8662,76.13,-0.2525,-0.0884,0.1641,0.113213,28.496,-416.8415,-416.833752,-416.832808,-416.873882,9
27415,CC1=NC(=N)C=CC=N1,2.7283,82.28,-0.2403,-0.0804,0.1599,0.125385,29.485,-396.951453,-396.943575,-396.942631,-396.983957,9
27416,CC1=NC(=N)C=CN=C1,3.0042,83.22,-0.2361,-0.084,0.152,0.125169,29.585,-396.9428,-396.934895,-396.933951,-396.975355,9
27417,CC1=NC(=N)C=NC=C1,2.6988,82.4,-0.2405,-0.0702,0.1703,0.125248,29.487,-396.945098,-396.93724,-396.936296,-396.977502,9
27418,CC1=NC(=N)C=NC=N1,2.295,76.9,-0.2425,-0.0819,0.1606,0.113525,28.563,-412.999992,-412.992253,-412.991309,-413.032296,9
27419,CC1=NC(=N)N=CC=C1,5.0507,80.65,-0.2494,-0.0833,0.1661,0.125445,29.344,-396.949476,-396.941707,-396.940762,-396.981713,9
27420,CC1=NC(=N)N=CC=N1,4.1611,76.11,-0.2479,-0.0988,0.1491,0.113385,28.553,-412.996552,-412.988878,-412.987934,-413.028733,9
27421,CC1=NC(=N)N=CN=C1,3.8604,75.59,-0.251,-0.0954,0.1557,0.113528,28.541,-412.996301,-412.988598,-412.987654,-413.028534,9
27422,Cc1ccccc(=O)n1,4.8851,81.85,-0.2437,-0.0745,0.1692,0.12494,29.464,-400.796506,-400.788645,-400.787701,-400.828999,9
27423,Cc1ncccc(=O)n1,4.2362,76.37,-0.2481,-0.0867,0.1614,0.112961,28.623,-416.846673,-416.838919,-416.837975,-416.879059,9
27424,Cc1cnccc(=O)n1,3.7361,77.34,-0.2507,-0.0885,0.1622,0.112722,28.738,-416.838449,-416.830654,-416.82971,-416.870913,9
27425,Cc1ccncc(=O)n1,3.9787,77.23,-0.2432,-0.0778,0.1654,0.112854,28.667,-416.842774,-416.834992,-416.834047,-416.875211,9
27426,Cc1ncncc(=O)n1,2.8982,71.57,-0.2478,-0.0888,0.159,0.101135,27.741,-432.897589,-432.889927,-432.888982,-432.929917,9
27427,Cc1cccnc(=O)n1,5.9042,75.19,-0.2499,-0.089,0.1609,0.11327,28.35,-416.850159,-416.84253,-416.841586,-416.882319,9
27428,Cc1nccnc(=O)n1,4.7958,70.5,-0.2525,-0.1045,0.148,0.101191,27.57,-432.896561,-432.889026,-432.888082,-432.928667,9
27429,Cc1cncnc(=O)n1,5.1563,70.26,-0.2539,-0.1026,0.1514,0.101309,27.562,-432.895848,-432.888286,-432.887342,-432.928001,9
27430,NC1=CC(=N)C=NC=N1,1.8203,83.69,-0.213,-0.077,0.1361,0.114859,29.221,-413.000398,-412.992811,-412.991867,-413.032417,9
27431,NC1=CC(=N)N=CN=C1,4.4654,80.32,-0.2256,-0.0806,0.145,0.114926,29.183,-412.997866,-412.990253,-412.989309,-413.029902,9
27432,c1ccc(=O)cc(c1)N,5.45,86.38,-0.2155,-0.0696,0.146,0.126861,29.879,-400.798771,-400.791088,-400.790143,-400.831014,9
27433,c1cncc(cc1=O)N,4.5452,81.78,-0.2326,-0.0858,0.1468,0.114438,29.26,-416.841331,-416.833607,-416.832663,-416.873957,9
27434,c1cncc(=O)cc1N,5.8262,82.27,-0.2248,-0.079,0.1458,0.114365,29.361,-416.841709,-416.833965,-416.833021,-416.874427,9
27435,NC1=CC(=O)C=NC=N1,4.0619,77.71,-0.2314,-0.0853,0.1462,0.102425,28.497,-432.897411,-432.889866,-432.888922,-432.929467,9
27436,c1cc(cc(=O)nc1)N,6.3125,80.18,-0.2263,-0.0761,0.1502,0.114305,29.291,-416.845113,-416.837499,-416.836555,-416.877162,9
27437,c1cnc(=O)cc(n1)N,4.9096,76.7,-0.2314,-0.0927,0.1386,0.102187,28.407,-432.893625,-432.886176,-432.885232,-432.92557,9
27438,c1c(cncnc1=O)N,6.0772,74.77,-0.2404,-0.0858,0.1546,0.102332,28.511,-432.893871,-432.88634,-432.885396,-432.925814,9
27439,NC1=NC(=N)C=CN=C1,4.4302,80.98,-0.23,-0.08,0.1499,0.115024,29.194,-413.005255,-412.997646,-412.996702,-413.03744,9
27440,NC1=NC(=N)C=NC=C1,4.6322,80.1,-0.2345,-0.066,0.1686,0.115134,29.111,-413.011226,-413.003664,-413.00272,-413.043233,9
27441,NC1=NC(=N)C=NC=N1,3.2025,74.78,-0.2415,-0.0778,0.1637,0.10346,28.183,-429.069384,-429.061923,-429.060979,-429.101314,9
27442,NC1=NC(=N)N=CC=C1,5.8366,78.1,-0.2371,-0.0783,0.1587,0.115209,28.906,-413.010647,-413.003206,-413.002262,-413.042419,9
27443,NC1=NC(=N)N=CC=N1,4.47,73.89,-0.2395,-0.0951,0.1444,0.103187,28.132,-429.06005,-429.052688,-429.051744,-429.091819,9
27444,NC1=NC(=N)N=CN=C1,5.109,73.21,-0.2467,-0.0902,0.1565,0.103207,28.239,-429.05773,-429.050311,-429.049367,-429.089507,9
27445,c1ccc(=O)nc(c1)N,5.9096,79.52,-0.236,-0.0704,0.1656,0.114794,29.049,-416.859533,-416.851996,-416.851052,-416.891565,9
27446,c1cc(=O)nc(nc1)N,4.6416,74.31,-0.2417,-0.0846,0.157,0.102849,28.19,-432.912652,-432.905196,-432.904251,-432.944665,9
27447,c1cncc(nc1=O)N,5.1475,75.0,-0.2459,-0.084,0.1619,0.102423,28.502,-432.90171,-432.894155,-432.89321,-432.933774,9
27448,c1cncc(=O)nc1N,5.425,74.74,-0.2352,-0.0725,0.1627,0.102611,28.415,-432.906652,-432.899133,-432.898189,-432.938623,9
27449,NC1=NC(=O)C=NC=N1,4.035,69.34,-0.2396,-0.0858,0.1538,0.091057,27.32,-448.964421,-448.957084,-448.95614,-448.996237,9
27450,c1cc(nc(=O)nc1)N,6.9379,72.5,-0.2448,-0.0827,0.1621,0.10299,27.989,-432.911927,-432.904613,-432.903669,-432.943601,9
27451,c1cnc(=O)nc(n1)N,5.5958,68.17,-0.246,-0.0996,0.1464,0.090971,27.192,-448.961052,-448.953821,-448.952877,-448.992717,9
27452,c1c(nc(=O)ncn1)N,6.5774,67.74,-0.2499,-0.0958,0.1541,0.090906,27.362,-448.958071,-448.950758,-448.949814,-448.989778,9
27453,OC1=CC(=N)C=NC=C1,3.431,83.21,-0.2201,-0.0756,0.1444,0.114119,28.892,-416.820089,-416.812542,-416.811598,-416.852266,9
27454,OC1=CC(=N)C=NC=N1,2.1197,78.5,-0.2307,-0.0891,0.1416,0.102639,27.571,-432.879765,-432.872519,-432.871574,-432.911608,9
27455,OC1=CC(=N)N=CC=C1,5.2317,81.14,-0.2224,-0.0802,0.1422,0.114027,28.959,-416.823905,-416.816338,-416.815394,-416.85604,9
27456,c1ccc(=O)cc(c1)O,3.5816,81.08,-0.2307,-0.0771,0.1536,0.114682,28.234,-420.677445,-420.670143,-420.669199,-420.709424,9
27457,c1cc(=O)cc(nc1)O,4.4844,77.3,-0.2408,-0.1005,0.1403,0.102576,27.29,-436.728814,-436.721562,-436.720618,-436.761136,9
27458,c1cncc(cc1=O)O,4.0716,76.88,-0.2442,-0.0972,0.147,0.101909,27.843,-436.716107,-436.708644,-436.7077,-436.748667,9
27459,c1cncc(=O)cc1O,5.2259,77.45,-0.2352,-0.0879,0.1473,0.101831,27.944,-436.716074,-436.708627,-436.707683,-436.748454,9
27460,c1cc(cc(=O)nc1)O,4.5315,74.9,-0.2449,-0.0834,0.1615,0.102093,27.677,-436.723497,-436.716257,-436.715313,-436.755309,9
27461,OC1=NC(=N)C=CC=C1,2.9557,81.24,-0.2291,-0.0792,0.1499,0.115378,27.977,-416.844987,-416.8377,-416.836756,-416.877376,9
27462,OC1=NC(=N)C=CC=N1,4.0497,75.54,-0.2441,-0.0939,0.1502,0.103257,27.204,-432.891647,-432.884463,-432.883519,-432.923646,9
27463,OC1=NC(=N)C=NC=C1,2.4315,75.39,-0.2469,-0.0773,0.1695,0.103089,27.291,-432.891698,-432.88453,-432.883586,-432.92352,9
27464,OC1=NC(=N)C=NC=N1,2.5218,69.79,-0.2548,-0.0921,0.1626,0.091352,26.357,-448.943695,-448.936645,-448.935701,-448.975368,9
27465,OC1=NC(=N)N=CC=C1,4.0574,73.34,-0.2502,-0.0875,0.1628,0.10317,27.157,-432.892108,-432.885038,-432.884094,-432.923701,9
27466,OC1=NC(=N)N=CC=N1,5.6039,69.12,-0.2555,-0.1098,0.1457,0.090979,26.437,-448.933559,-448.926565,-448.925621,-448.965096,9
27467,c1ccc(=O)nc(c1)O,4.1509,74.73,-0.2508,-0.0824,0.1684,0.102834,27.16,-436.741101,-436.733973,-436.733029,-436.772969,9
27468,c1cc(=O)nc(nc1)O,3.6141,69.12,-0.2568,-0.0962,0.1606,0.090915,26.206,-452.788145,-452.781145,-452.780201,-452.819873,9
27469,c1cncc(nc1=O)O,2.8,70.12,-0.2618,-0.0958,0.166,0.090571,26.475,-452.781161,-452.774101,-452.773156,-452.812952,9
27470,c1cncc(=O)nc1O,3.0629,70.01,-0.2483,-0.0851,0.1632,0.090682,26.418,-452.786251,-452.779208,-452.778264,-452.817959,9
27471,OC1=NC(=O)C=NC=N1,3.9964,64.44,-0.2536,-0.1002,0.1534,0.078939,25.479,-468.837174,-468.830259,-468.829315,-468.868723,9
27472,c1cc(nc(=O)nc1)O,4.8915,67.82,-0.2583,-0.0928,0.1655,0.090977,26.172,-452.792554,-452.78564,-452.784696,-452.824013,9
27473,c1cnc(=O)nc(n1)O,3.8287,63.23,-0.2602,-0.1109,0.1493,0.078985,25.249,-468.836048,-468.829256,-468.828312,-468.867455,9
27474,CC1=CC(=N)NC(=N)O1,2.2386,78.57,-0.2411,-0.0264,0.2147,0.125716,30.503,-434.11775,-434.109667,-434.108723,-434.150552,9
27475,CC1=CC(=N)NC(=O)N1,2.9413,77.22,-0.2237,-0.0216,0.2021,0.126636,30.499,-434.155731,-434.147696,-434.146752,-434.188326,9
27476,CC1=CC(=N)NC(=O)O1,1.6643,73.14,-0.2485,-0.0336,0.2149,0.113776,29.262,-454.023999,-454.016162,-454.015218,-454.056538,9
27477,CC1=CC(=N)OC(=O)N1,4.8077,73.72,-0.2364,-0.0368,0.1997,0.113533,29.531,-454.025939,-454.017998,-454.017054,-454.058623,9
27478,CC1=CC(=N)OC(=O)O1,3.5811,69.53,-0.2623,-0.0484,0.2138,0.100522,28.374,-473.892915,-473.885136,-473.884192,-473.925609,9
27479,CC1=CC(=O)NC(=N)N1,3.3677,76.73,-0.2236,-0.0277,0.196,0.126479,30.645,-434.152214,-434.144125,-434.143181,-434.184924,9
27480,CC1=CC(=O)NC(=N)O1,4.0774,72.43,-0.2492,-0.0406,0.2086,0.113555,29.423,-454.021437,-454.013538,-454.012593,-454.054107,9
27481,Cc1cc(=O)[nH]c(=O)[nH]1,4.7724,71.07,-0.2453,-0.035,0.2102,0.11464,29.296,-454.060709,-454.05289,-454.051946,-454.093173,9
27482,Cc1cc(=O)[nH]c(=O)o1,3.2629,67.16,-0.2725,-0.0486,0.2239,0.101605,28.203,-473.927642,-473.919972,-473.919028,-473.9601,9
27483,CC1=CC(=O)OC(=N)N1,5.1562,73.31,-0.2363,-0.0438,0.1925,0.113303,29.74,-454.0234,-454.015361,-454.014417,-454.056306,9
27484,CC1=CC(=O)OC(=N)O1,3.689,68.75,-0.2657,-0.0573,0.2084,0.100305,28.526,-473.887765,-473.87989,-473.878946,-473.920798,9
27485,CC1=NC(=N)NC(=O)N1,4.2681,72.13,-0.2451,-0.0359,0.2092,0.115114,29.259,-450.220974,-450.213056,-450.212112,-450.253791,9
27486,CC1=NC(=N)NC(=O)O1,2.8046,68.25,-0.2671,-0.0482,0.2189,0.102146,28.171,-470.090784,-470.083034,-470.08209,-470.123522,9
27487,CC1=NC(=N)OC(=O)N1,4.6188,68.84,-0.2656,-0.0509,0.2147,0.101644,28.432,-470.084607,-470.076748,-470.075803,-470.117627,9
27488,CC1=NC(=N)OC(=O)O1,2.6523,64.83,-0.2918,-0.0632,0.2286,0.0886,27.38,-489.952907,-489.945194,-489.944249,-489.9859,9
27489,CC1=NC(=O)NC(=N)N1,3.8628,71.75,-0.2528,-0.0383,0.2145,0.114729,29.435,-450.213681,-450.205678,-450.204734,-450.246733,9
27490,CC1=NC(=O)NC(=N)O1,4.0975,67.67,-0.2698,-0.0525,0.2174,0.101727,28.39,-470.083626,-470.075794,-470.07485,-470.116523,9
27491,CC1=NC(=O)OC(=N)O1,3.1597,63.93,-0.2956,-0.0701,0.2255,0.08844,27.467,-489.949174,-489.941361,-489.940416,-489.982486,9
27492,NC1=CC(=N)NC(=N)O1,3.6258,75.71,-0.217,-0.0042,0.2128,0.114885,30.478,-450.171187,-450.163289,-450.162345,-450.203641,9
27493,NC1=CC(=N)NC(=O)N1,3.8817,74.12,-0.2109,-0.0047,0.2063,0.115899,30.291,-450.206544,-450.198747,-450.197803,-450.238713,9
27494,NC1=CC(=N)NC(=O)O1,2.7862,70.4,-0.2222,-0.0101,0.2122,0.102957,29.275,-470.078358,-470.070712,-470.069768,-470.110503,9
27495,NC1=CC(=N)OC(=O)N1,5.8456,70.7,-0.2214,-0.0185,0.2029,0.102788,29.362,-470.07744,-470.069732,-470.068788,-470.109703,9
27496,NC1=CC(=N)OC(=O)O1,4.8483,66.9,-0.2331,-0.0231,0.21,0.089657,28.466,-489.948197,-489.940583,-489.939639,-489.980526,9
27497,NC1=CC(=O)NC(=N)N1,4.3964,73.61,-0.2154,-0.0085,0.2069,0.115716,30.538,-450.204759,-450.196896,-450.195952,-450.237016,9
27498,NC1=CC(=O)NC(=N)O1,5.5412,69.72,-0.2319,-0.0162,0.2158,0.102695,29.483,-470.077198,-470.069471,-470.068527,-470.109509,9
27499,c1c([nH]c(=O)[nH]c1=O)N,5.8424,68.08,-0.2302,-0.0155,0.2147,0.10383,29.214,-470.113211,-470.105607,-470.104662,-470.145246,9
27500,c1c(oc(=O)[nH]c1=O)N,4.703,64.51,-0.2415,-0.0224,0.2191,0.090738,28.322,-489.984603,-489.97709,-489.976146,-490.016673,9
27501,NC1=CC(=O)OC(=N)N1,6.3764,70.2,-0.2273,-0.0226,0.2047,0.10256,29.695,-470.077218,-470.069402,-470.068458,-470.109639,9
27502,NC1=CC(=O)OC(=N)O1,5.3105,66.06,-0.2442,-0.0293,0.215,0.089428,28.705,-489.946323,-489.938555,-489.937611,-489.979076,9
27503,NC1=NC(=[NH2+])[N-]C(=N)O1,5.6679,70.98,-0.2172,-0.01,0.2073,0.102216,30.845,-466.256618,-466.248062,-466.247118,-466.290296,9
27504,NC1=NC(=N)NC(=O)N1,5.4404,68.9,-0.2335,-0.0107,0.2228,0.104654,29.017,-466.280168,-466.272561,-466.271617,-466.312347,9
27505,NC1=NC(=N)NC(=O)O1,4.323,65.08,-0.2474,-0.0142,0.2332,0.09153,28.173,-486.154156,-486.146513,-486.145569,-486.186549,9
27506,NC1=NC(=N)OC(=O)N1,5.8973,65.65,-0.249,-0.0248,0.2242,0.091136,28.287,-486.144727,-486.137137,-486.136193,-486.17716,9
27507,NC1=NC(=N)OC(=O)O1,4.4949,61.76,-0.2622,-0.0278,0.2345,0.07769,27.559,-506.017524,-506.00967,-506.008725,-506.050952,9
27508,NC1=NC(=O)NC(=N)N1,4.7518,68.55,-0.2466,-0.0119,0.2348,0.104287,29.274,-466.274339,-466.266659,-466.265715,-466.306588,9
27509,NC1=NC(=O)NC(=N)O1,5.6494,64.63,-0.2608,-0.0187,0.2421,0.090966,28.462,-486.148127,-486.140291,-486.139347,-486.180945,9
27510,NC1=NC(=O)OC(=N)N1,6.5131,65.06,-0.2616,-0.0264,0.2351,0.090979,28.536,-486.146311,-486.138604,-486.13766,-486.178835,9
27511,NC1=NC(=O)OC(=N)O1,4.9597,60.91,-0.2838,-0.0346,0.2492,0.077976,27.39,-506.016184,-506.008525,-506.007581,-506.049036,9
27512,OC1=CC(=N)NC(=O)O1,1.0622,65.37,-0.2387,-0.0189,0.2198,0.090599,27.79,-489.954906,-489.947559,-489.946615,-489.986891,9
27513,OC1=CC(=N)OC(=O)O1,2.8283,61.85,-0.2515,-0.0335,0.218,0.077339,26.895,-509.823717,-509.816433,-509.815489,-509.855867,9
27514,OC1=CC(=O)NC(=N)N1,2.9063,68.69,-0.2252,-0.0132,0.2121,0.103352,29.122,-470.083449,-470.075905,-470.074961,-470.1155,9
27515,OC1=CC(=O)NC(=N)O1,4.3178,64.91,-0.2483,-0.0261,0.2221,0.090382,27.92,-489.953095,-489.945696,-489.944752,-489.985209,9
27516,c1c(=O)[nH]c(=O)oc1O,2.8177,59.71,-0.2621,-0.0343,0.2278,0.078546,26.588,-509.860101,-509.852985,-509.85204,-509.891937,9
27517,OC1=NC(=N)NC(=O)O1,2.1594,60.42,-0.2661,-0.0303,0.2358,0.079609,26.149,-506.025518,-506.01848,-506.017536,-506.057412,9
27518,OC1=NC(=N)OC(=O)O1,2.7967,57.06,-0.2867,-0.0462,0.2404,0.066003,25.434,-525.886733,-525.879714,-525.87877,-525.918893,9
27519,OC1=NC(=O)NC(=N)N1,2.6862,63.8,-0.2571,-0.0209,0.2363,0.092434,27.277,-486.155824,-486.148637,-486.147693,-486.187736,9
27520,OC1=NC(=O)NC(=N)O1,3.0468,59.98,-0.2738,-0.0354,0.2385,0.079543,26.063,-506.022715,-506.015689,-506.014745,-506.054672,9
27521,OC1=NC(=O)OC(=N)O1,2.3888,56.27,-0.3008,-0.0533,0.2474,0.066368,25.081,-525.888126,-525.881169,-525.880225,-525.920349,9
27522,Cc1cc(c[nH]1)C2CC2,1.7624,88.46,-0.1853,0.0458,0.2312,0.171916,33.501,-366.043605,-366.034663,-366.033719,-366.078744,9
27523,CC1=CC(=CN1)C1CN1,3.4971,84.9,-0.1946,0.0406,0.2352,0.161114,32.364,-382.085817,-382.07719,-382.076245,-382.119588,9
27524,CC1=CC(=CN1)C1CO1,2.6718,81.06,-0.1962,0.0398,0.2361,0.148183,31.558,-401.967652,-401.959094,-401.95815,-402.001436,9
27525,Cc1cc(c[nH]1)N2CC2,2.2186,85.11,-0.1775,0.0497,0.2272,0.160096,32.674,-382.07701,-382.068267,-382.067323,-382.110935,9
27526,Cc1cc(co1)C2CC2,0.6539,83.5,-0.2072,0.0267,0.2339,0.159659,31.909,-385.914523,-385.905979,-385.905035,-385.948504,9
27527,CC1=CC(=CO1)C1CN1,1.8554,80.65,-0.2115,0.0166,0.2282,0.148626,30.906,-401.955554,-401.947236,-401.946292,-401.98903,9
27528,CC1=CC(=CO1)C1CO1,2.1691,76.6,-0.2137,0.0168,0.2305,0.135662,30.134,-421.836774,-421.828511,-421.827566,-421.870303,9
27529,Cc1cc(co1)N2CC2,1.2606,80.89,-0.1953,0.0273,0.2227,0.147827,31.062,-401.947608,-401.939259,-401.938315,-401.981064,9
27530,Cc1[nH]cc(n1)C2CC2,3.118,84.06,-0.1987,0.0347,0.2334,0.160464,32.226,-382.108212,-382.099479,-382.098534,-382.143293,9
27531,CC1=NC(=CN1)C1CN1,4.718,80.68,-0.2037,0.0283,0.2319,0.149916,30.944,-398.153229,-398.14484,-398.143896,-398.186909,9
27532,CC1=NC(=CN1)C1CO1,3.4588,76.58,-0.2118,0.0282,0.24,0.136703,30.301,-418.031366,-418.022996,-418.022052,-418.065217,9
27533,Cc1[nH]cc(n1)N2CC2,3.0389,80.68,-0.2047,0.0345,0.2392,0.148947,31.096,-398.144602,-398.136173,-398.135228,-398.178574,9
27534,Cc1nc(co1)C2CC2,0.9506,79.19,-0.2234,0.0127,0.2361,0.148165,30.774,-401.979773,-401.971368,-401.970424,-402.013914,9
27535,CC1=NC(=CO1)C1CN1,2.3782,76.45,-0.2218,0.0029,0.2247,0.137424,29.591,-418.023683,-418.015573,-418.014629,-418.057034,9
27536,CC1=NC(=CO1)C1CO1,1.5432,72.15,-0.2325,0.0029,0.2354,0.124217,28.965,-437.90136,-437.893263,-437.892319,-437.934863,9
27537,Cc1nc(co1)N2CC2,1.0028,76.42,-0.2247,0.0095,0.2342,0.136526,29.718,-418.015273,-418.007144,-418.0062,-418.048787,9
27538,c1c(c[nH]c1N)C2CC2,1.6197,83.64,-0.1804,0.0564,0.2368,0.161198,33.121,-382.088191,-382.079452,-382.078507,-382.122291,9
27539,NC1=CC(=CN1)C1CN1,3.5794,80.87,-0.1849,0.0468,0.2317,0.1502,32.138,-398.130275,-398.121777,-398.120833,-398.163755,9
27540,NC1=CC(=CN1)C1CO1,2.6074,76.88,-0.1865,0.0453,0.2318,0.137292,31.291,-418.011971,-418.003538,-418.002594,-418.045523,9
27541,c1c(c[nH]c1N)N2CC2,1.5332,80.99,-0.1709,0.0562,0.2271,0.149242,32.411,-398.12157,-398.112971,-398.112027,-398.155168,9
27542,c1c(coc1N)C2CC2,1.5541,79.93,-0.1818,0.0416,0.2234,0.148732,31.899,-401.960897,-401.952502,-401.951558,-401.994449,9
27543,NC1=CC(=CO1)C1CN1,2.643,76.28,-0.1898,0.033,0.2228,0.137619,30.896,-418.000163,-417.991915,-417.990971,-418.033721,9
27544,NC1=CC(=CO1)C1CO1,2.5952,73.02,-0.1878,0.03,0.2179,0.124717,30.14,-437.883237,-437.875119,-437.874175,-437.916369,9
27545,c1c(coc1N)N2CC2,0.8381,77.29,-0.1772,0.0447,0.2219,0.136907,31.068,-417.994441,-417.986245,-417.985301,-418.027466,9
27546,c1c(nc(o1)N)C2CC2,1.4746,75.5,-0.2014,0.0321,0.2335,0.137716,30.528,-418.030981,-418.022973,-418.022029,-418.063981,9
27547,NC1=NC(=CO1)C1CN1,2.8866,72.84,-0.206,0.0227,0.2287,0.12685,29.431,-434.075346,-434.067584,-434.06664,-434.107891,9
27548,NC1=NC(=CO1)C1CO1,2.8437,68.43,-0.2086,0.0204,0.2289,0.113644,28.785,-453.952666,-453.944914,-453.943969,-453.985379,9
27549,c1c(nc(o1)N)N2CC2,2.147,72.86,-0.2027,0.0315,0.2342,0.125968,29.543,-434.066804,-434.059033,-434.058088,-434.099458,9
27550,c1c(c[nH]c1O)C2CC2,1.0249,79.02,-0.1795,0.0626,0.2421,0.148558,32.457,-401.967021,-401.958509,-401.957565,-402.000643,9
27551,OC1=CC(=CN1)C1CN1,2.7819,76.25,-0.1859,0.0514,0.2373,0.13753,31.453,-418.008903,-418.000622,-417.999678,-418.042006,9
27552,OC1=CC(=CN1)C1CO1,2.4497,72.26,-0.1853,0.0484,0.2338,0.124641,30.623,-437.890532,-437.882327,-437.881383,-437.92365,9
27553,c1c(c[nH]c1O)N2CC2,1.3891,76.27,-0.1718,0.0662,0.238,0.136553,31.779,-418.000352,-417.99194,-417.990996,-418.033564,9
27554,c1c(nc([nH]1)O)C2CC2,1.8693,74.89,-0.1968,0.0515,0.2483,0.137734,30.663,-418.038465,-418.030435,-418.02949,-418.071792,9
27555,OC1=NC(=CN1)C1CN1,3.4246,72.27,-0.2,0.0415,0.2415,0.126985,29.489,-434.083173,-434.075427,-434.074483,-434.115723,9
27556,OC1=NC(=CN1)C1CO1,2.3019,67.96,-0.2044,0.0374,0.2417,0.11384,28.803,-453.961317,-453.95361,-453.952666,-453.993996,9
27557,c1c(nc([nH]1)O)N2CC2,1.8183,72.25,-0.198,0.0521,0.2501,0.126062,29.647,-434.074577,-434.066811,-434.065867,-434.107253,9
27558,c1c(nc(o1)O)C2CC2,2.4628,70.84,-0.218,0.0238,0.2418,0.125142,29.28,-437.905377,-437.897584,-437.89664,-437.938473,9
27559,c1c(nc(o1)O)N2CC2,1.5637,68.45,-0.2191,0.0236,0.2427,0.113519,28.214,-453.941398,-453.933898,-453.932954,-453.973877,9
27560,Cc1cccc(c1)C#C,0.9385,94.3,-0.2282,-0.0273,0.2009,0.136307,31.55,-347.601373,-347.593014,-347.59207,-347.634979,9
27561,Cc1cccc(c1)C#N,4.8673,87.05,-0.2602,-0.0496,0.2106,0.126229,29.296,-363.707599,-363.699635,-363.698691,-363.741077,9
27562,Cc1cc(ccn1)C#C,1.4865,89.47,-0.2536,-0.0483,0.2053,0.124678,30.444,-363.650651,-363.642487,-363.641543,-363.68383,9
27563,Cc1cc(ccn1)C#N,2.6089,82.44,-0.2732,-0.0714,0.2018,0.114421,28.316,-379.754415,-379.746618,-379.745674,-379.787442,9
27564,Cc1cc(cnc1)C#C,2.2338,89.72,-0.2406,-0.04,0.2005,0.124761,30.435,-363.64864,-363.640422,-363.639477,-363.68215,9
27565,Cc1cc(cnc1)C#N,4.3494,82.55,-0.2734,-0.0628,0.2105,0.11454,28.271,-379.753193,-379.745331,-379.744387,-379.786767,9
27566,Cc1ccnc(c1)C#C,2.7553,89.81,-0.241,-0.0403,0.2007,0.124609,30.42,-363.647625,-363.639422,-363.638477,-363.681148,9
27567,Cc1ccnc(c1)C#N,6.11,82.39,-0.2766,-0.0611,0.2155,0.114388,28.281,-379.752203,-379.744374,-379.743429,-379.785566,9
27568,Cc1cc(ncn1)C#C,2.4707,84.74,-0.2553,-0.0607,0.1946,0.112901,29.408,-379.700354,-379.692304,-379.69136,-379.733535,9
27569,Cc1cc(ncn1)C#N,4.2257,77.59,-0.2766,-0.0847,0.1918,0.102486,27.393,-395.802298,-395.79458,-395.793636,-395.835453,9
27570,Cc1cccc(n1)C#C,1.9149,89.94,-0.2387,-0.0398,0.1988,0.124485,30.512,-363.649321,-363.641129,-363.640185,-363.682718,9
27571,Cc1cccc(n1)C#N,5.6038,82.67,-0.2711,-0.0626,0.2085,0.114241,28.378,-379.75398,-379.746149,-379.745205,-379.78735,9
27572,Cc1nccc(n1)C#C,1.6204,84.75,-0.2511,-0.0605,0.1906,0.112672,29.502,-379.700933,-379.692823,-379.691879,-379.734632,9
27573,Cc1nccc(n1)C#N,3.5276,77.67,-0.2725,-0.0846,0.1879,0.102286,27.477,-395.80292,-395.795166,-395.794222,-395.836373,9
27574,Cc1cncc(n1)C#C,0.5948,86.2,-0.2501,-0.0602,0.1898,0.112627,29.552,-379.693626,-379.685563,-379.684619,-379.726779,9
27575,Cc1cncc(n1)C#N,4.3541,78.9,-0.2723,-0.0835,0.1888,0.102277,27.489,-395.796249,-395.788527,-395.787582,-395.829357,9
27576,Cc1ccnc(n1)C#C,2.3026,84.93,-0.2506,-0.049,0.2016,0.112652,29.505,-379.698497,-379.690414,-379.68947,-379.731897,9
27577,Cc1ccnc(n1)C#N,6.3982,77.71,-0.2757,-0.0731,0.2027,0.102356,27.431,-395.801368,-395.793662,-395.792717,-395.834506,9
27578,Cc1ncnc(n1)C#C,0.6768,79.58,-0.2693,-0.0721,0.1973,0.100936,28.484,-395.753215,-395.745194,-395.74425,-395.787065,9
27579,Cc1ncnc(n1)C#N,4.1861,72.51,-0.2935,-0.0973,0.1962,0.090442,26.529,-411.853148,-411.845463,-411.844519,-411.887012,9
27580,C#Cc1cccc(c1)N,2.0613,91.67,-0.2057,-0.022,0.1837,0.125737,31.419,-363.652226,-363.644316,-363.643372,-363.684277,9
27581,c1cc(cc(c1)N)C#N,5.605,84.66,-0.2236,-0.0434,0.1802,0.115629,29.213,-379.758979,-379.751463,-379.750519,-379.790834,9
27582,C#Cc1ccnc(c1)N,1.7344,86.97,-0.2174,-0.04,0.1774,0.114275,30.215,-379.70839,-379.700682,-379.699737,-379.74034,9
27583,c1cnc(cc1C#N)N,3.7781,80.2,-0.2346,-0.0622,0.1724,0.103968,28.163,-395.81302,-395.805659,-395.804715,-395.844805,9
27584,C#Cc1cc(cnc1)N,3.1723,87.52,-0.217,-0.0363,0.1807,0.114077,30.348,-379.699011,-379.691223,-379.690279,-379.73103,9
27585,c1c(cncc1N)C#N,5.4961,80.57,-0.2361,-0.0583,0.1778,0.103852,28.23,-395.804149,-395.796733,-395.795789,-395.835984,9
27586,c1cnc(cc1N)C#N,7.3199,79.91,-0.2476,-0.0519,0.1956,0.103854,28.259,-395.80706,-395.799669,-395.798725,-395.838847,9
27587,C#Cc1cc(ncn1)N,3.6548,82.01,-0.2408,-0.0473,0.1935,0.102557,29.265,-395.761632,-395.753993,-395.753049,-395.7936,9
27588,c1c(ncnc1N)C#N,5.9367,75.09,-0.2592,-0.0699,0.1894,0.092044,27.382,-411.86502,-411.857622,-411.856678,-411.896943,9
27589,C#Cc1cccc(n1)N,2.2083,87.74,-0.2131,-0.0347,0.1784,0.114136,30.259,-379.707242,-379.69954,-379.698596,-379.739172,9
27590,c1cc(nc(c1)N)C#N,6.1832,80.58,-0.2341,-0.0564,0.1776,0.103875,28.184,-395.812654,-395.805308,-395.804364,-395.844406,9
27591,C#Cc1ccnc(n1)N,0.5907,82.34,-0.2286,-0.0519,0.1767,0.102515,29.271,-395.764583,-395.75695,-395.756006,-395.79655,9
27592,c1cnc(nc1C#N)N,4.1605,75.46,-0.248,-0.0746,0.1734,0.091983,27.385,-411.8678,-411.860402,-411.859458,-411.899743,9
27593,C#Cc1cncc(n1)N,2.0878,84.26,-0.2243,-0.053,0.1713,0.102186,29.36,-395.75134,-395.743723,-395.742779,-395.783269,9
27594,c1c(nc(cn1)N)C#N,5.5379,77.06,-0.2463,-0.0751,0.1712,0.091784,27.395,-411.854942,-411.847642,-411.846698,-411.886727,9
27595,C#Cc1nccc(n1)N,3.6207,82.41,-0.2365,-0.0415,0.195,0.102374,29.328,-395.759849,-395.752217,-395.751273,-395.791787,9
27596,c1cnc(nc1N)C#N,7.538,75.32,-0.258,-0.0638,0.1942,0.091935,27.412,-411.863912,-411.85654,-411.855595,-411.895775,9
27597,C#Cc1ncnc(n1)N,2.4318,76.8,-0.2564,-0.0588,0.1975,0.090541,28.417,-411.821118,-411.813233,-411.812289,-411.853968,9
27598,c1nc(nc(n1)N)C#N,5.66,69.95,-0.2778,-0.0833,0.1946,0.080412,26.277,-427.922255,-427.914965,-427.914021,-427.954205,9
27599,C#Cc1cccc(c1)O,0.8274,86.52,-0.2228,-0.0292,0.1936,0.113364,30.05,-383.530312,-383.522691,-383.521747,-383.562198,9
27600,c1cc(cc(c1)O)C#N,3.6732,79.53,-0.2455,-0.0515,0.1941,0.103272,27.788,-399.636129,-399.628911,-399.627966,-399.667819,9
27601,C#Cc1ccnc(c1)O,0.9106,81.82,-0.2406,-0.0489,0.1917,0.102294,28.417,-399.590205,-399.582899,-399.581954,-399.621929,9
27602,c1cnc(cc1C#N)O,3.4085,74.99,-0.2603,-0.0723,0.188,0.092016,26.29,-415.693583,-415.686648,-415.685703,-415.725125,9
27603,C#Cc1cc(cnc1)O,3.0858,82.41,-0.2341,-0.0442,0.19,0.101698,28.966,-399.57562,-399.568123,-399.567179,-399.607474,9
27604,c1c(cncc1O)C#N,3.7629,75.46,-0.2591,-0.0671,0.192,0.091496,26.784,-415.679743,-415.672628,-415.671683,-415.711412,9
27605,C#Cc1cc(ccn1)O,2.7106,81.9,-0.2442,-0.0392,0.2049,0.101859,28.743,-399.578036,-399.570626,-399.569682,-399.609825,9
27606,c1cnc(cc1O)C#N,5.2174,74.9,-0.275,-0.0625,0.2125,0.091621,26.6,-415.682246,-415.675214,-415.67427,-415.713845,9
27607,C#Cc1cc(ncn1)O,1.3533,77.04,-0.2642,-0.0586,0.2056,0.090686,27.233,-415.64136,-415.634208,-415.633263,-415.673042,9
27608,c1c(ncnc1O)C#N,4.4924,70.09,-0.2896,-0.0829,0.2067,0.080296,25.195,-431.743024,-431.736228,-431.735283,-431.774523,9
27609,C#Cc1cccc(n1)O,1.0834,82.62,-0.2315,-0.0445,0.187,0.102175,28.446,-399.589396,-399.582098,-399.581154,-399.621101,9
27610,c1cc(nc(c1)O)C#N,4.3403,75.46,-0.2583,-0.0673,0.1909,0.091928,26.313,-415.693467,-415.686543,-415.685599,-415.724985,9
27611,C#Cc1ccnc(n1)O,2.6036,77.03,-0.2555,-0.0649,0.1906,0.090693,27.183,-415.641266,-415.634131,-415.633187,-415.672948,9
27612,c1cnc(nc1C#N)O,2.0504,70.19,-0.281,-0.0891,0.1919,0.080282,25.165,-431.742584,-431.7358,-431.734856,-431.774084,9
27613,C#Cc1cncc(n1)O,1.3669,79.14,-0.2435,-0.0638,0.1797,0.090211,27.51,-415.631769,-415.624571,-415.623627,-415.663463,9
27614,c1c(nc(cn1)O)C#N,3.2333,71.92,-0.2719,-0.0872,0.1847,0.079867,25.444,-431.733851,-431.72701,-431.726066,-431.765366,9
27615,C#Cc1nccc(n1)O,1.2313,77.46,-0.2556,-0.0538,0.2018,0.090521,27.291,-415.639896,-415.632746,-415.631802,-415.671558,9
27616,c1cnc(nc1O)C#N,5.1175,70.4,-0.2867,-0.0778,0.2088,0.08019,25.228,-431.74211,-431.735326,-431.734382,-431.773572,9
27617,C#Cc1ncnc(n1)O,1.9261,71.76,-0.2819,-0.0748,0.2072,0.079102,26.039,-431.695035,-431.688033,-431.687089,-431.726689,9
27618,c1nc(nc(n1)O)C#N,2.8155,64.96,-0.3041,-0.1002,0.2038,0.068617,24.085,-447.794328,-447.787673,-447.786729,-447.825786,9
27619,Cc1c(cc([nH]1)N)C#C,2.6927,87.44,-0.1822,0.0225,0.2047,0.135583,34.735,-380.884348,-380.874992,-380.874047,-380.918193,9
27620,Cc1c(cc([nH]1)N)C#N,6.4194,80.96,-0.2035,0.0021,0.2055,0.12576,32.249,-396.993602,-396.984741,-396.983797,-397.027153,9
27621,Cc1c(cc(o1)N)C#C,1.9013,83.51,-0.1846,0.0061,0.1907,0.122998,33.523,-400.756912,-400.747883,-400.746938,-400.790363,9
27622,Cc1c(cc(o1)N)C#N,5.3775,77.3,-0.2053,-0.0156,0.1896,0.112954,31.217,-416.864278,-416.855675,-416.85473,-416.897521,9
27623,Cc1c(cc([nH]1)O)C#C,2.04,82.67,-0.1818,0.0205,0.2024,0.123006,33.996,-400.762715,-400.753608,-400.752664,-400.796132,9
27624,Cc1c(cc([nH]1)O)C#N,5.7252,76.28,-0.205,-0.0006,0.2044,0.113184,31.448,-416.871611,-416.863002,-416.862058,-416.904792,9
27625,Cc1c(nc([nH]1)N)C#N,7.6763,76.78,-0.2145,-0.0075,0.207,0.114432,31.022,-413.056769,-413.048276,-413.047332,-413.089783,9
27626,Cc1c(nc(o1)N)C#C,2.5142,78.84,-0.2015,-0.0024,0.199,0.111956,32.094,-416.823702,-416.81507,-416.814125,-416.856703,9
27627,Cc1c(nc(o1)N)C#N,6.0965,72.65,-0.2262,-0.0251,0.2011,0.10176,29.914,-432.929305,-432.921068,-432.920123,-432.962111,9
27628,Cc1c(nc([nH]1)O)C#C,2.9925,78.22,-0.1972,0.0095,0.2067,0.112244,32.094,-416.830548,-416.821977,-416.821032,-416.863464,9
27629,Cc1c(nc([nH]1)O)C#N,6.3711,71.87,-0.225,-0.0128,0.2122,0.102215,29.706,-432.93748,-432.929354,-432.928409,-432.970194,9
27630,Cc1c(nc(o1)O)C#C,0.7947,73.86,-0.2153,-0.0099,0.2054,0.099821,30.533,-436.700931,-436.692665,-436.691721,-436.733702,9
27631,Cc1cc(c([nH]1)C)C#C,2.9961,91.56,-0.1903,0.0207,0.2111,0.146461,35.021,-364.839971,-364.830469,-364.829525,-364.874097,9
27632,Cc1cc(c(o1)C)C#C,0.8192,86.95,-0.2054,0.0009,0.2062,0.133857,33.63,-384.710992,-384.701789,-384.700845,-384.744866,9
27633,Cc1cc(c([nH]1)N)C#C,2.8365,88.27,-0.1758,0.0291,0.2049,0.135679,34.767,-380.886225,-380.876929,-380.875984,-380.919845,9
27634,Cc1cc(c(o1)N)C#C,1.5803,84.3,-0.181,0.0188,0.1998,0.123085,33.527,-400.759626,-400.750642,-400.749697,-400.792977,9
27635,Cc1cc(c([nH]1)O)C#C,1.869,83.67,-0.1812,0.0311,0.2122,0.123222,33.743,-400.76561,-400.756603,-400.755659,-400.798966,9
27636,Cc1cc(c([nH]1)C)C#N,6.5879,84.83,-0.2156,0.0003,0.2159,0.136605,32.524,-380.94911,-380.940076,-380.939132,-380.983035,9
27637,Cc1cc(c(o1)C)C#N,4.5675,80.55,-0.2313,-0.0209,0.2105,0.123859,31.278,-400.817969,-400.809201,-400.808257,-400.851628,9
27638,Cc1cc(c([nH]1)N)C#N,6.2921,81.62,-0.1973,0.0108,0.2081,0.125806,32.318,-396.995712,-396.986904,-396.98596,-397.029082,9
27639,Cc1cc(c(o1)N)C#N,4.8051,77.81,-0.2042,-0.0001,0.2041,0.113126,31.183,-416.867904,-416.859389,-416.858444,-416.900993,9
27640,Cc1cc(c([nH]1)O)C#N,5.4437,76.95,-0.2061,0.0104,0.2166,0.113442,31.15,-416.87399,-416.8655,-416.864556,-416.907088,9
27641,Cc1c(nc([nH]1)C)C#C,4.3001,86.93,-0.2022,0.0117,0.2139,0.13503,33.7,-380.900236,-380.890987,-380.890043,-380.934204,9
27642,Cc1c(nc(o1)C)C#C,2.1235,82.4,-0.2192,-0.0092,0.2101,0.122423,32.398,-400.772641,-400.763638,-400.762693,-400.806439,9
27643,Cc1[nH]c(c(n1)C#C)N,4.3465,83.9,-0.1878,0.021,0.2088,0.124216,33.452,-396.946,-396.936958,-396.936013,-396.9795,9
27644,Cc1nc(c(o1)N)C#C,3.0933,80.08,-0.1944,0.0089,0.2032,0.111536,32.354,-416.820548,-416.811743,-416.810798,-416.853858,9
27645,Cc1[nH]c(c(n1)C#C)O,3.2874,79.41,-0.1943,0.0222,0.2165,0.111777,32.386,-416.824379,-416.815634,-416.81469,-416.857604,9
27646,Cc1c(nc([nH]1)C)C#N,7.6143,80.29,-0.2324,-0.01,0.2224,0.125023,31.319,-397.007556,-396.99874,-396.997796,-397.041352,9
27647,Cc1c(nc(o1)C)C#N,5.4269,76.08,-0.2507,-0.0319,0.2188,0.112266,30.15,-416.877712,-416.869113,-416.868169,-416.911325,9
27648,Cc1[nH]c(c(n1)C#N)N,7.5317,77.37,-0.2127,0.0018,0.2145,0.114219,31.1,-413.053853,-413.045276,-413.044332,-413.087105,9
27649,Cc1nc(c(o1)N)C#N,6.0077,73.69,-0.2207,-0.0102,0.2104,0.101432,30.12,-432.927168,-432.9188,-432.917855,-432.96024,9
27650,C#Cc1cc([nH]c1N)O,1.7229,79.01,-0.1699,0.0265,0.1964,0.112136,33.777,-416.808079,-416.799094,-416.798149,-416.841225,9
27651,c1c(c([nH]c1O)N)C#N,5.327,72.74,-0.1905,0.0076,0.1981,0.102298,31.261,-432.917334,-432.90887,-432.907926,-432.950192,9
27652,C#Cc1c([nH]c(n1)O)N,3.0083,74.82,-0.1845,0.0167,0.2012,0.101358,31.872,-432.875703,-432.867273,-432.866329,-432.908345,9
27653,C(#N)c1c([nH]c(n1)O)N,6.228,68.62,-0.2084,-0.0029,0.2054,0.091343,29.5,-448.983202,-448.975242,-448.974297,-449.015601,9
27654,C#Cc1c(oc(n1)O)N,1.8916,70.94,-0.1926,0.0056,0.1982,0.08886,30.518,-452.74723,-452.739085,-452.738141,-452.779712,9
27655,C(#N)c1c(oc(n1)O)N,4.6426,64.89,-0.2172,-0.0142,0.203,0.078724,28.291,-468.853316,-468.845604,-468.84466,-468.88557,9
27656,C#Cc1cc([nH]c1N)N,2.074,83.83,-0.1716,0.0308,0.2024,0.124774,34.477,-396.930292,-396.921094,-396.92015,-396.963819,9
27657,C#Cc1cc(oc1N)N,2.5268,80.01,-0.1821,0.0184,0.2006,0.112071,33.257,-416.804258,-416.795409,-416.794465,-416.837446,9
27658,C#Cc1cc([nH]c1O)N,1.5118,79.19,-0.1775,0.0314,0.2089,0.11227,33.445,-416.809429,-416.800484,-416.79954,-416.842849,9
27659,C#Cc1cc(oc1O)N,3.0933,75.28,-0.1941,0.0152,0.2093,0.099496,32.177,-436.678416,-436.669772,-436.668828,-436.711468,9
27660,c1c(c([nH]c1N)N)C#N,5.8528,77.42,-0.1912,0.0122,0.2034,0.114884,32.042,-413.039929,-413.031227,-413.030283,-413.07316,9
27661,c1c(c(oc1N)N)C#N,5.5554,73.67,-0.2056,-0.0001,0.2055,0.102042,30.962,-432.91262,-432.904222,-432.903278,-432.945576,9
27662,c1c(c([nH]c1N)O)C#N,5.2471,72.79,-0.1987,0.0111,0.2098,0.102518,30.879,-432.917914,-432.909533,-432.908589,-432.95087,9
27663,C#Cc1c(oc(n1)N)N,3.4353,75.95,-0.1818,0.0119,0.1938,0.100997,32.005,-432.869456,-432.860924,-432.859979,-432.902235,9
27664,C#Cc1c([nH]c(n1)N)O,3.0873,75.44,-0.1829,0.0234,0.2063,0.101125,32.091,-432.87256,-432.864053,-432.863109,-432.905264,9
27665,C(#N)c1c([nH]c(n1)N)N,7.2778,73.53,-0.2011,0.0023,0.2034,0.103597,30.742,-429.102573,-429.094262,-429.093318,-429.135264,9
27666,C(#N)c1c(oc(n1)N)N,6.1435,69.75,-0.2057,-0.0082,0.1976,0.091012,29.645,-448.976736,-448.968712,-448.967767,-449.009193,9
27667,C(#N)c1c([nH]c(n1)N)O,6.5084,69.01,-0.2082,0.0021,0.2103,0.09122,29.592,-448.979688,-448.971688,-448.970744,-449.012125,9
27668,C#Cc1cc([nH]c1O)O,1.1392,74.37,-0.1729,0.0295,0.2024,0.099552,32.909,-436.686786,-436.678019,-436.677075,-436.719745,9
27669,c1c(c([nH]c1O)O)C#N,4.7552,68.07,-0.1967,0.0085,0.2052,0.089841,30.221,-452.795056,-452.786863,-452.785919,-452.827692,9
27670,C#Cc1c([nH]c(n1)O)O,2.0724,70.31,-0.189,0.0191,0.208,0.088829,30.923,-452.753533,-452.745354,-452.74441,-452.785959,9
27671,Cc1cc([nH]c1C#C)N,2.5012,90.44,-0.1744,0.0134,0.1878,0.135455,34.982,-380.884673,-380.875267,-380.874323,-380.918506,9
27672,Cc1cc([nH]c1C#N)N,5.859,83.56,-0.1986,-0.0064,0.1922,0.125559,32.556,-396.992129,-396.983201,-396.982256,-397.025735,9
27673,Cc1c([nH]c(n1)N)C#N,5.0021,78.61,-0.2138,-0.015,0.1989,0.114284,31.271,-413.059165,-413.05058,-413.049636,-413.092346,9
27674,Cc1cc([nH]c1C#C)O,1.8301,85.04,-0.1802,0.013,0.1932,0.122955,34.023,-400.763242,-400.754096,-400.753152,-400.796784,9
27675,Cc1cc([nH]c1C#N)O,5.5668,78.19,-0.2081,-0.0084,0.1997,0.113108,31.466,-416.870126,-416.861485,-416.860541,-416.903446,9
27676,Cc1c([nH]c(n1)O)C#C,1.3811,79.86,-0.1973,0.0021,0.1994,0.11213,32.211,-416.833893,-416.825239,-416.824295,-416.866987,9
27677,Cc1c([nH]c(n1)O)C#N,3.9588,73.29,-0.2269,-0.0203,0.2066,0.102154,29.759,-432.939118,-432.930933,-432.929989,-432.971994,9
27678,Cc1cc(oc1C#C)N,2.4005,87.11,-0.1809,0.001,0.1819,0.122982,33.6,-400.756703,-400.747685,-400.74674,-400.790109,9
27679,Cc1cc(oc1C#N)N,6.205,80.18,-0.2069,-0.0203,0.1866,0.112999,31.229,-416.862318,-416.853766,-416.852822,-416.895499,9
27680,Cc1c(oc(n1)N)C#C,1.6553,81.59,-0.1985,-0.0077,0.1908,0.111885,32.24,-416.826249,-416.817579,-416.816635,-416.859301,9
27681,Cc1c(oc(n1)N)C#N,4.9539,74.88,-0.2266,-0.0297,0.1969,0.101757,29.989,-432.930364,-432.92211,-432.921166,-432.963226,9
27682,Cc1c(oc(n1)O)C#C,1.9344,76.07,-0.2139,-0.0174,0.1965,0.099529,30.773,-436.699784,-436.691421,-436.690477,-436.732664,9
27683,Cc1cc([nH]c1C#C)C,1.7879,93.67,-0.1892,0.0063,0.1955,0.146298,35.091,-364.839556,-364.829947,-364.829003,-364.874034,9
27684,Cc1cc([nH]c1C#N)C,4.8411,86.51,-0.2182,-0.015,0.2032,0.13634,32.661,-380.946236,-380.937053,-380.936108,-380.980676,9
27685,Cc1cc(oc1C#C)C,1.3477,89.53,-0.2026,-0.0112,0.1914,0.133852,33.585,-384.708499,-384.699298,-384.698354,-384.742392,9
27686,Cc1cc(oc1C#N)C,5.2278,82.44,-0.2334,-0.034,0.1994,0.123792,31.261,-400.812882,-400.804097,-400.803153,-400.846618,9
27687,Cc1cc(c([nH]1)C#C)N,1.6842,90.79,-0.1719,0.0129,0.1849,0.135407,35.135,-380.885996,-380.876536,-380.875592,-380.920003,9
27688,Cc1cc(c([nH]1)C#N)N,4.8946,83.53,-0.1973,-0.0064,0.1908,0.125516,32.675,-396.993563,-396.984584,-396.98364,-397.027511,9
27689,Cc1cc(c(o1)C#C)N,2.1543,86.79,-0.1848,-0.0032,0.1816,0.123115,33.473,-400.755645,-400.746672,-400.745728,-400.789038,9
27690,Cc1cc(c(o1)C#N)N,5.6752,79.57,-0.2126,-0.0235,0.1891,0.113153,31.104,-416.861294,-416.852795,-416.851851,-416.89447,9
27691,Cc1cc(c([nH]1)C#C)O,2.2433,86.32,-0.1843,0.0059,0.1902,0.122981,33.919,-400.763881,-400.754694,-400.75375,-400.797745,9
27692,Cc1cc(c([nH]1)C#N)O,4.3848,79.09,-0.2135,-0.0148,0.1987,0.113166,31.32,-416.869903,-416.861223,-416.860279,-416.903699,9
27693,Cc1c([nH]c(n1)C)C#C,2.7003,88.56,-0.2037,-0.0033,0.2005,0.134877,33.798,-380.903208,-380.893818,-380.892874,-380.937744,9
27694,Cc1c([nH]c(n1)C)C#N,3.9883,81.65,-0.2344,-0.0256,0.2088,0.124808,31.432,-397.008465,-396.999472,-396.998528,-397.043176,9
27695,Cc1c(oc(n1)C)C#C,0.5637,84.5,-0.2189,-0.022,0.1969,0.122462,32.371,-400.773287,-400.764281,-400.763337,-400.807116,9
27696,Cc1c(oc(n1)C)C#N,3.6695,77.63,-0.2522,-0.0458,0.2064,0.11227,30.127,-416.876058,-416.867441,-416.866497,-416.909775,9
27697,Cc1[nH]c(c(n1)N)C#C,2.0793,86.06,-0.1795,0.0047,0.1843,0.124039,33.781,-396.95348,-396.944217,-396.943273,-396.988587,9
27698,Cc1[nH]c(c(n1)N)C#N,3.946,78.98,-0.2058,-0.015,0.1908,0.114177,31.337,-413.060045,-413.051323,-413.050379,-413.09428,9
27699,Cc1nc(c(o1)C#C)N,1.0637,82.1,-0.1936,-0.0128,0.1808,0.111688,32.324,-416.823862,-416.815045,-416.814101,-416.857344,9
27700,Cc1nc(c(o1)C#N)N,4.2544,75.04,-0.222,-0.0336,0.1885,0.101645,30.005,-432.928447,-432.920084,-432.91914,-432.961739,9
27701,Cc1[nH]c(c(n1)O)C#C,2.8694,81.64,-0.1922,-0.0002,0.1919,0.111897,32.293,-416.8313,-416.822425,-416.82148,-416.865716,9
27702,Cc1[nH]c(c(n1)O)C#N,5.4761,74.62,-0.2227,-0.0214,0.2012,0.102053,29.735,-432.936826,-432.928475,-432.927531,-432.97079,9
27703,Cc1nc(c(o1)C#C)O,1.5943,77.87,-0.207,-0.0198,0.1872,0.099439,30.865,-436.699948,-436.691467,-436.690523,-436.733183,9
27704,Cc1nc(c(o1)C#N)O,5.4381,70.81,-0.2404,-0.043,0.1974,0.089441,28.417,-452.803084,-452.795072,-452.794128,-452.836129,9
27705,C#Cc1c(cc([nH]1)O)N,2.0929,81.91,-0.1665,0.0224,0.1889,0.111991,34.111,-416.809975,-416.800909,-416.799965,-416.843142,9
27706,C#Cc1c(nc([nH]1)O)N,1.1536,77.0,-0.1758,0.015,0.1908,0.101282,32.279,-432.884068,-432.875544,-432.8746,-432.916762,9
27707,C(#N)c1c(nc([nH]1)O)N,4.2611,70.3,-0.2025,-0.005,0.1975,0.091436,29.751,-448.990828,-448.982847,-448.981903,-449.023225,9
27708,C#Cc1c(nc(o1)O)N,1.3393,73.29,-0.1913,-0.0029,0.1884,0.088806,30.743,-452.75122,-452.743049,-452.742104,-452.783686,9
27709,C#Cc1c(cc([nH]1)N)N,2.7935,87.44,-0.1615,0.0213,0.1828,0.124517,35.07,-396.931435,-396.922155,-396.921211,-396.964784,9
27710,c1c(c([nH]c1N)C#N)N,6.0509,80.42,-0.1854,0.0036,0.189,0.114766,32.549,-413.039824,-413.031125,-413.030181,-413.072816,9
27711,C#Cc1c(cc(o1)N)N,3.1718,83.98,-0.1693,0.0118,0.1811,0.112209,33.539,-416.80437,-416.795546,-416.794601,-416.837322,9
27712,c1c(c(oc1N)C#N)N,6.3788,76.88,-0.1955,-0.007,0.1885,0.102419,31.044,-432.911322,-432.903069,-432.902125,-432.943927,9
27713,C#Cc1c(cc([nH]1)N)O,2.5731,83.09,-0.1713,0.0147,0.186,0.112166,33.792,-416.809565,-416.800587,-416.799643,-416.84272,9
27714,c1c(c([nH]c1N)C#N)O,5.4349,76.12,-0.1971,-0.0043,0.1927,0.102446,31.171,-432.916485,-432.908097,-432.907152,-432.949291,9
27715,C(#N)c1c(nc([nH]1)N)N,5.1506,75.61,-0.193,-0.001,0.192,0.103575,31.255,-429.111057,-429.102686,-429.101742,-429.14374,9
27716,C#Cc1c(nc(o1)N)N,1.2826,78.7,-0.1794,0.0061,0.1855,0.101152,32.202,-432.877393,-432.868904,-432.86796,-432.91004,9
27717,C(#N)c1c(nc(o1)N)N,5.2464,71.79,-0.2063,-0.0128,0.1936,0.091207,29.833,-448.983315,-448.975332,-448.974387,-449.015684,9
27718,C#Cc1c(nc([nH]1)N)O,3.6075,78.08,-0.1785,0.0133,0.1918,0.101268,32.238,-432.880925,-432.872386,-432.871442,-432.913635,9
27719,C(#N)c1c(nc([nH]1)N)O,6.5791,71.25,-0.2061,-0.0068,0.1993,0.091418,29.706,-448.987586,-448.979578,-448.978634,-449.020012,9
27720,C#Cc1c(nc(o1)N)O,3.0466,74.45,-0.1901,0.0005,0.1906,0.088868,30.797,-452.753426,-452.745263,-452.744319,-452.785846,9
27721,C(#N)c1c(nc(o1)N)O,6.7744,67.63,-0.2201,-0.0208,0.1993,0.078929,28.332,-468.858075,-468.85041,-468.849466,-468.89024,9
27722,C#Cc1c(cc([nH]1)O)O,1.5274,77.53,-0.1771,0.0157,0.1928,0.09956,32.885,-436.688041,-436.679251,-436.678307,-436.721041,9
27723,c1c(c([nH]c1O)C#N)O,4.8651,70.68,-0.2061,-0.0052,0.2009,0.089916,30.118,-452.794294,-452.786132,-452.785188,-452.82693,9
27724,C#Cc1c(nc([nH]1)O)O,2.2133,72.62,-0.1872,0.0109,0.1982,0.089065,30.848,-452.761046,-452.752878,-452.751934,-452.793472,9
27725,C(#N)c1c(nc([nH]1)O)O,5.6616,66.01,-0.2176,-0.0114,0.2061,0.079253,28.202,-468.866724,-468.859103,-468.858159,-468.89887,9
27726,C#Cc1c(nc(o1)O)O,2.3767,69.16,-0.2033,-0.0079,0.1954,0.076777,29.098,-472.628692,-472.620917,-472.619973,-472.660885,9
27727,Cc1cc([nH]c1C=O)N,4.3951,85.04,-0.1928,-0.0256,0.1672,0.136572,32.972,-418.07236,-418.063369,-418.062424,-418.10623,9
27728,Cc1cc([nH]c1C=O)O,4.4907,79.33,-0.2056,-0.0306,0.175,0.12418,31.75,-437.949913,-437.941217,-437.940272,-437.983521,9
27729,Cc1c([nH]c(n1)O)C=O,2.4913,74.01,-0.2245,-0.0427,0.1818,0.113138,30.153,-454.01908,-454.010787,-454.009843,-454.052179,9
27730,Cc1cc(oc1C=O)N,5.3814,81.27,-0.2037,-0.0347,0.169,0.123786,31.878,-437.938678,-437.929956,-437.929012,-437.972137,9
27731,Cc1c(oc(n1)N)C=O,3.7593,75.54,-0.2238,-0.0446,0.1793,0.112483,30.679,-454.007323,-453.998845,-453.997901,-454.040504,9
27732,Cc1cc([nH]c1C=O)C,3.2059,87.18,-0.2156,-0.0365,0.1792,0.147335,33.023,-402.024927,-402.015653,-402.014709,-402.059648,9
27733,Cc1cc(oc1C=O)C,4.56,82.91,-0.2308,-0.0483,0.1825,0.134467,31.961,-421.887563,-421.878545,-421.877601,-421.921676,9
27734,Cc1cc(c([nH]1)C=O)N,3.9095,84.51,-0.196,-0.0269,0.1691,0.13653,33.042,-418.072776,-418.063783,-418.062839,-418.106581,9
27735,Cc1cc(c(o1)C=O)N,5.5633,80.39,-0.2118,-0.0374,0.1744,0.123701,31.861,-437.93666,-437.927937,-437.926993,-437.970098,9
27736,Cc1cc(c([nH]1)C=O)O,5.2464,79.9,-0.2088,-0.0389,0.1698,0.124532,30.913,-437.955449,-437.946995,-437.946051,-437.988909,9
27737,Cc1c([nH]c(n1)C)C=O,1.6874,81.84,-0.2322,-0.0469,0.1853,0.135793,31.875,-418.087356,-418.078263,-418.077319,-418.121984,9
27738,Cc1c(oc(n1)C)C=O,2.7033,77.63,-0.2505,-0.0594,0.191,0.122987,30.818,-437.95156,-437.942715,-437.941771,-437.985599,9
27739,Cc1[nH]c(c(n1)N)C=O,2.4435,79.59,-0.205,-0.0347,0.1704,0.125104,31.759,-434.139995,-434.131164,-434.13022,-434.174544,9
27740,Cc1nc(c(o1)C=O)N,4.0338,75.5,-0.2216,-0.0458,0.1758,0.112291,30.699,-454.004878,-453.996305,-453.995361,-454.038408,9
27741,Cc1[nH]c(c(n1)O)C=O,5.7269,74.69,-0.2207,-0.047,0.1737,0.113182,29.494,-454.018997,-454.010747,-454.009803,-454.053192,9
27742,Cc1nc(c(o1)C=O)O,4.3237,70.71,-0.2391,-0.0535,0.1856,0.100196,29.059,-473.881576,-473.873333,-473.872389,-473.915023,9
27743,c1c(c([nH]c1O)C=O)N,5.2741,76.36,-0.1917,-0.0193,0.1724,0.11329,31.824,-453.998115,-453.989661,-453.988717,-454.030906,9
27744,C(=O)c1c(nc([nH]1)O)N,3.6452,71.4,-0.2019,-0.0275,0.1744,0.10247,30.083,-470.071728,-470.063713,-470.062769,-470.104185,9
27745,c1c(c([nH]c1N)C=O)N,5.1177,81.96,-0.182,-0.0143,0.1676,0.125733,33.041,-434.120606,-434.111876,-434.110932,-434.153602,9
27746,c1c(c(oc1N)C=O)N,6.3231,78.18,-0.1942,-0.0218,0.1725,0.113047,31.786,-453.988313,-453.979898,-453.978954,-454.02105,9
27747,c1c(c([nH]c1N)C=O)O,5.9342,77.18,-0.1896,-0.0176,0.172,0.113364,31.796,-453.996499,-453.987998,-453.987054,-454.029379,9
27748,C(=O)c1c(nc(o1)N)N,4.682,72.74,-0.2058,-0.0278,0.178,0.101878,30.514,-470.061252,-470.053076,-470.052132,-470.093831,9
27749,C(=O)c1c(nc([nH]1)N)O,6.5989,71.76,-0.2042,-0.0343,0.1699,0.102607,29.337,-470.072229,-470.064402,-470.063458,-470.104336,9
27750,C(=O)c1c(nc(o1)N)O,5.5883,68.07,-0.2182,-0.0343,0.1838,0.089731,28.959,-489.937906,-489.930045,-489.929101,-489.970324,9
27751,c1c(c([nH]c1O)C=O)O,6.0575,71.66,-0.2009,-0.0226,0.1784,0.100904,30.597,-473.873688,-473.865454,-473.86451,-473.906366,9
27752,C(=O)c1c(nc([nH]1)O)O,4.7297,66.0,-0.2162,-0.0416,0.1746,0.090527,27.72,-489.951933,-489.944507,-489.943563,-489.983776,9
27753,Cc1cc(n2c1CC2)N,1.4071,86.0,-0.167,0.0547,0.2217,0.160738,32.758,-382.07284,-382.064018,-382.063073,-382.106401,9
27754,Cc1cc(n2c1CC2)O,0.7815,81.43,-0.173,0.0588,0.2318,0.148183,31.894,-401.950916,-401.942321,-401.941377,-401.984213,9
27755,Cc1c2n(c(n1)O)CC2,2.3799,77.15,-0.1891,0.063,0.2521,0.137412,30.248,-418.020362,-418.012155,-418.011211,-418.053568,9
27756,Cc1cc(n2c1CC2)C,1.8532,89.8,-0.1832,0.059,0.2422,0.171201,33.161,-366.029626,-366.020357,-366.019413,-366.065192,9
27757,Cc1cc(c2n1CC2)N,1.367,86.27,-0.1643,0.0522,0.2165,0.160626,32.871,-382.07194,-382.06301,-382.062066,-382.105806,9
27758,Cc1cc(c2n1CC2)O,1.6424,81.83,-0.1743,0.0516,0.2259,0.147993,32.002,-401.949816,-401.941051,-401.940106,-401.983683,9
27759,Cc1nc(c2n1CC2)O,3.0463,77.58,-0.1843,0.0415,0.2258,0.137179,30.354,-418.01906,-418.010744,-418.009799,-418.052638,9
27760,NC1=C2CCN2C(O)=C1,0.4276,77.87,-0.1594,0.0521,0.2115,0.137556,31.571,-417.994027,-417.985694,-417.98475,-418.026725,9
27761,C1Cn2c1c(nc2O)N,1.6699,73.55,-0.1681,0.0563,0.2243,0.126733,29.947,-434.066037,-434.058055,-434.057111,-434.098704,9
27762,NC1=CC(N)=C2CCN12,1.3958,82.48,-0.153,0.0483,0.2013,0.150114,32.481,-398.11603,-398.107495,-398.106551,-398.1489,9
27763,c1c(c2n(c1N)CC2)O,2.0342,78.04,-0.1611,0.0474,0.2085,0.137506,31.582,-417.993622,-417.985252,-417.984307,-418.026383,9
27764,C1Cn2c1c(nc2N)O,2.9342,73.67,-0.1702,0.0481,0.2183,0.12669,29.992,-434.06627,-434.058301,-434.057357,-434.098873,9
27765,c1c(c2n(c1O)CC2)O,1.8515,73.53,-0.1679,0.0518,0.2197,0.124906,30.712,-437.871374,-437.863189,-437.862245,-437.903974,9
27766,C1Cn2c1c(nc2O)O,1.7583,69.24,-0.1782,0.0631,0.2413,0.11431,28.847,-453.94631,-453.938542,-453.937597,-453.979705,9
27767,CC1=CC(=N)NC(O)=N1,3.0405,77.9,-0.2083,-0.0172,0.1911,0.126264,30.498,-434.135121,-434.127188,-434.126244,-434.167483,9
27768,CC1=CC(=N)OC(N)=C1,4.7048,84.92,-0.1865,-0.0195,0.167,0.136455,32.652,-418.058215,-418.049714,-418.04877,-418.09108,9
27769,CC1=CC(=N)OC(N)=N1,3.6092,79.39,-0.2091,-0.0246,0.1845,0.125105,31.497,-434.128451,-434.120142,-434.119198,-434.161157,9
27770,CC1=CC(=N)OC(O)=C1,2.5288,79.68,-0.1993,-0.0285,0.1708,0.124142,31.198,-437.93669,-437.928499,-437.927555,-437.969353,9
27771,CC1=CC(=N)OC(O)=N1,1.316,74.35,-0.2256,-0.0375,0.1881,0.112969,29.723,-454.002031,-453.994147,-453.993203,-454.034464,9
27772,Cc1cc([nH]c(=O)c1)N,5.4529,82.0,-0.1939,-0.0145,0.1794,0.137443,32.403,-418.093086,-418.084613,-418.083669,-418.126011,9
27773,Cc1cc(=O)[nH]c(n1)N,4.1856,76.83,-0.2187,-0.0202,0.1985,0.126222,31.091,-434.160842,-434.152674,-434.15173,-434.193423,9
27774,Cc1cc([nH]c(=O)c1)O,3.5387,77.17,-0.2034,-0.0207,0.1828,0.124469,31.511,-437.967953,-437.959471,-437.958526,-438.001103,9
27775,Cc1cc(=O)[nH]c(n1)O,3.4885,71.83,-0.2324,-0.0284,0.204,0.114259,29.289,-454.043029,-454.035292,-454.034348,-454.075313,9
27776,Cc1cc(oc(=O)c1)N,5.4443,79.07,-0.2029,-0.03,0.1729,0.12419,31.781,-437.965515,-437.957119,-437.956175,-437.998401,9
27777,Cc1cc(=O)oc(n1)N,4.0075,73.53,-0.2277,-0.0359,0.1918,0.112712,30.711,-454.034866,-454.026551,-454.025607,-454.06772,9
27778,Cc1cc(oc(=O)c1)O,3.4426,73.89,-0.2186,-0.0411,0.1775,0.112063,30.107,-457.843855,-457.835835,-457.834891,-457.876502,9
27779,Cc1cc(=O)oc(n1)O,1.6319,68.6,-0.2483,-0.0512,0.1972,0.1008,28.706,-473.907921,-473.900173,-473.899229,-473.940342,9
27780,CC1=CC(C)=CC(=N)O1,3.8131,87.13,-0.2037,-0.0345,0.1692,0.147399,32.623,-402.004253,-401.995566,-401.994622,-402.037481,9
27781,Cc1cc([nH]c(=O)c1)C,4.5817,84.77,-0.2076,-0.0272,0.1804,0.148436,32.407,-402.042138,-402.033504,-402.032559,-402.075361,9
27782,Cc1cc(oc(=O)c1)C,4.9189,81.15,-0.2261,-0.0459,0.1802,0.135209,31.634,-421.909278,-421.900736,-421.899791,-421.942457,9
27783,CC1=CC(C)=NC(=N)O1,5.3624,82.32,-0.2248,-0.0523,0.1724,0.13525,31.765,-418.057819,-418.049156,-418.048212,-418.091412,9
27784,Cc1cc(nc(=O)[nH]1)C,6.221,80.03,-0.2291,-0.0444,0.1847,0.1364,31.476,-418.097102,-418.088468,-418.087524,-418.130754,9
27785,Cc1cc(oc(=O)n1)C,6.0559,76.46,-0.2513,-0.0632,0.1882,0.123021,30.818,-437.964018,-437.955446,-437.954502,-437.997671,9
27786,CC1=CC(N)=CC(=N)O1,4.8261,84.06,-0.1893,-0.0204,0.1689,0.136699,32.602,-418.058281,-418.049849,-418.048905,-418.090995,9
27787,Cc1cc(cc(=O)[nH]1)N,5.2769,81.66,-0.1981,-0.0132,0.1849,0.137758,32.384,-418.096691,-418.088328,-418.087384,-418.12934,9
27788,Cc1cc(cc(=O)o1)N,6.1878,78.13,-0.2123,-0.028,0.1842,0.124489,31.713,-437.965865,-437.957548,-437.956604,-437.998522,9
27789,CC1=CC(N)=NC(=[NH2+])[N-]1,2.186,81.21,-0.207,0.0014,0.2084,0.138129,32.981,-414.281222,-414.272628,-414.271684,-414.314216,9
27790,CC1=CC(N)=NC(=N)O1,5.9689,78.64,-0.2111,-0.0316,0.1795,0.125147,31.525,-434.123858,-434.115463,-434.114519,-434.156825,9
27791,Cc1cc(nc(=O)[nH]1)N,6.4926,76.88,-0.2216,-0.0247,0.197,0.126043,31.388,-434.161377,-434.153066,-434.152121,-434.194164,9
27792,Cc1cc(nc(=O)o1)N,7.0539,73.26,-0.2412,-0.0378,0.2033,0.112283,30.937,-454.031375,-454.022711,-454.021767,-454.065458,9
27793,CC1=CC([O-])=CC(=[NH2+])N1,7.1271,80.68,-0.2037,-0.002,0.2017,0.137545,32.503,-418.077371,-418.068875,-418.067931,-418.110176,9
27794,CC1=CC(O)=CC(=N)O1,2.901,78.88,-0.202,-0.0291,0.1729,0.124435,31.015,-437.93552,-437.927427,-437.926483,-437.968061,9
27795,Cc1cc(cc(=O)[nH]1)O,3.5223,76.73,-0.2092,-0.022,0.1872,0.125505,30.775,-437.974366,-437.96635,-437.965406,-438.006834,9
27796,CC1=CC(O)=NC(=N)O1,3.6356,73.7,-0.2259,-0.045,0.1809,0.113356,29.386,-454.003704,-453.995845,-453.994901,-454.036355,9
27797,Cc1cc(nc(=O)[nH]1)O,5.1104,71.96,-0.2339,-0.0375,0.1964,0.114328,29.218,-454.042498,-454.034722,-454.033778,-454.074969,9
27798,Cc1cc(nc(=O)o1)O,4.8668,68.49,-0.2562,-0.0544,0.2018,0.101009,28.471,-473.909825,-473.902122,-473.901177,-473.942317,9
27799,CC1=NC(=N)NC(O)=N1,3.3156,72.65,-0.2292,-0.0331,0.1961,0.11479,29.234,-450.200989,-450.193172,-450.192228,-450.233536,9
27800,CC1=NC(=N)OC(N)=C1,6.6237,80.19,-0.2076,-0.0324,0.1752,0.124259,31.952,-434.116257,-434.107715,-434.10677,-434.149572,9
27801,CC1=NC(=N)OC(N)=N1,5.6893,74.34,-0.2339,-0.0365,0.1974,0.112516,30.885,-450.189041,-450.180245,-450.179301,-450.224162,9
27802,CC1=NC(=N)OC(O)=C1,4.2415,75.16,-0.2228,-0.0445,0.1783,0.112114,30.216,-453.993345,-453.985213,-453.984269,-454.026377,9
27803,CC1=NC(=N)OC(O)=N1,3.152,69.6,-0.253,-0.0535,0.1995,0.100965,28.753,-470.060508,-470.052671,-470.051727,-470.093242,9
27804,Cc1cc([nH]c(=O)n1)N,7.3584,77.27,-0.2155,-0.0263,0.1892,0.125503,31.548,-434.151277,-434.142847,-434.141902,-434.184511,9
27805,Cc1nc([nH]c(=O)n1)N,6.3231,71.82,-0.2464,-0.0312,0.2152,0.114169,30.322,-450.221433,-450.213219,-450.212275,-450.254353,9
27806,Cc1cc(oc(=O)n1)N,7.0677,74.29,-0.2271,-0.0416,0.1856,0.111815,31.222,-454.025041,-454.016397,-454.015453,-454.059246,9
27807,Cc1nc(oc(=O)n1)N,5.7168,68.51,-0.2597,-0.0485,0.2113,0.100678,29.825,-470.095939,-470.087547,-470.086603,-470.129367,9
27808,Cc1cc(oc(=O)n1)O,4.6163,69.44,-0.2455,-0.0563,0.1892,0.099838,29.295,-473.901765,-473.893641,-473.892697,-473.935533,9
27809,Cc1nc(oc(=O)n1)O,2.9463,63.93,-0.2828,-0.0666,0.2162,0.08876,27.82,-489.967253,-489.959489,-489.958545,-490.000084,9
27810,CC1=CC(=N)OC(C)=N1,2.2655,81.98,-0.2262,-0.0436,0.1826,0.135638,31.636,-418.067114,-418.058542,-418.057598,-418.10036,9
27811,Cc1cc(=O)[nH]c(n1)C,3.0634,79.68,-0.2338,-0.0358,0.1979,0.136727,31.323,-418.102758,-418.09425,-418.093306,-418.13604,9
27812,Cc1cc(=O)oc(n1)C,3.2104,76.07,-0.2523,-0.0554,0.1969,0.123424,30.666,-437.971373,-437.962927,-437.961983,-438.004616,9
27813,CC1=NC(C)=NC(=N)N1,3.1814,80.32,-0.226,-0.044,0.182,0.137098,31.4,-414.259177,-414.250507,-414.249563,-414.29301,9
27814,CC1=NC(C)=NC(=N)O1,4.0077,76.82,-0.2508,-0.0613,0.1895,0.123602,30.724,-434.12297,-434.114422,-434.113478,-434.156587,9
27815,Cc1[nH]c(=O)nc(n1)C,4.9287,74.58,-0.2559,-0.0529,0.2029,0.124756,30.379,-434.160072,-434.151567,-434.150623,-434.193766,9
27816,Cc1nc(oc(=O)n1)C,4.3888,71.04,-0.2773,-0.0728,0.2045,0.111318,29.809,-454.028234,-454.019767,-454.018823,-454.061916,9
27817,CC1=NC(N)=CC(=N)O1,3.4087,79.34,-0.2018,-0.0288,0.1729,0.125034,31.6,-434.125776,-434.117438,-434.116494,-434.158572,9
27818,Cc1[nH]c(=O)cc(n1)N,3.838,76.9,-0.2122,-0.0208,0.1914,0.126133,31.267,-434.162594,-434.154328,-434.153384,-434.195431,9
27819,Cc1nc(cc(=O)o1)N,4.8007,73.43,-0.2253,-0.0354,0.1899,0.112738,30.78,-454.03338,-454.025064,-454.02412,-454.066264,9
27820,CC1=NC(N)=NC(=N)O1,4.4524,73.37,-0.2278,-0.0387,0.189,0.113417,30.504,-450.193392,-450.184887,-450.183943,-450.226919,9
27821,Cc1[nH]c(=O)nc(n1)N,5.0916,71.57,-0.2436,-0.0312,0.2124,0.114236,30.365,-450.229141,-450.220645,-450.219701,-450.262811,9
27822,Cc1nc(nc(=O)o1)N,5.4167,68.17,-0.262,-0.0469,0.2152,0.101227,29.562,-470.099691,-470.091491,-470.090547,-470.132722,9
27823,CC1=NC(O)=CC(=N)N1,2.9904,77.7,-0.2026,-0.0257,0.1768,0.126414,30.443,-434.137506,-434.129468,-434.128523,-434.170326,9
27824,CC1=NC(O)=CC(=N)O1,3.9197,74.33,-0.2181,-0.0415,0.1766,0.112927,29.823,-454.004138,-453.996188,-453.995244,-454.036736,9
27825,Cc1[nH]c(=O)cc(n1)O,4.6327,72.08,-0.2285,-0.0334,0.1951,0.114166,29.37,-454.041732,-454.033884,-454.032939,-454.074384,9
27826,Cc1nc(cc(=O)o1)O,4.2801,68.67,-0.2451,-0.0507,0.1944,0.10084,28.735,-473.910668,-473.902886,-473.901942,-473.943209,9
27827,CC1=NC(O)=NC(=N)N1,2.2474,72.14,-0.2278,-0.0399,0.1879,0.115115,28.987,-450.202147,-450.194315,-450.193371,-450.235028,9
27828,CC1=NC(O)=NC(=N)O1,1.773,68.39,-0.2488,-0.0563,0.1925,0.101839,28.163,-470.067526,-470.059796,-470.058852,-470.100284,9
27829,Cc1[nH]c(=O)nc(n1)O,3.9216,66.67,-0.264,-0.0484,0.2156,0.102769,27.956,-470.104397,-470.096721,-470.095777,-470.137222,9
27830,Cc1nc(nc(=O)o1)O,3.1112,63.31,-0.2859,-0.0659,0.22,0.089426,27.329,-489.972849,-489.96524,-489.964296,-490.005515,9
27831,NC1=CC(=N)NC(O)=N1,3.7009,74.98,-0.1899,0.0,0.1899,0.115655,30.436,-450.192282,-450.184605,-450.183661,-450.224145,9
27832,NC1=CC(=N)OC(O)=C1,3.4142,76.49,-0.1871,-0.0106,0.1765,0.113458,31.214,-453.991392,-453.983455,-453.982511,-454.023523,9
27833,NC1=CC(=N)OC(O)=N1,1.9312,71.65,-0.2024,-0.0168,0.1856,0.102343,29.744,-470.061603,-470.053934,-470.05299,-470.093587,9
27834,c1c(cc(=O)[nH]c1O)N,4.0295,73.93,-0.1951,-0.0028,0.1923,0.11381,31.543,-454.022927,-454.014737,-454.013792,-454.055369,9
27835,c1c(cc(=O)oc1O)N,4.7599,70.67,-0.2085,-0.0192,0.1892,0.101354,30.256,-473.901203,-473.89341,-473.892466,-473.933232,9
27836,c1c(nc(oc1=O)O)N,3.3793,65.81,-0.2255,-0.0249,0.2006,0.090054,28.913,-489.971141,-489.963444,-489.9625,-490.00329,9
27837,NC1=CC(N)=CC(=N)O1,5.5006,81.49,-0.1766,-0.0029,0.1736,0.125769,32.648,-434.112283,-434.104041,-434.103097,-434.144599,9
27838,c1c(cc(=O)[nH]c1N)N,5.7812,78.64,-0.1871,0.0016,0.1886,0.126829,32.357,-434.147516,-434.139358,-434.138414,-434.179698,9
27839,c1c(cc(=O)oc1N)N,6.2416,75.62,-0.1957,-0.0104,0.1853,0.113628,31.754,-454.021917,-454.013822,-454.012877,-454.054106,9
27840,NC1=CC(N)=NC(=N)O1,6.6711,76.58,-0.2005,-0.0108,0.1897,0.114064,31.7,-450.179811,-450.171647,-450.170703,-450.212254,9
27841,c1c([nH]c(=O)nc1N)N,7.3712,73.94,-0.2105,-0.0057,0.2048,0.115209,31.386,-450.214545,-450.206483,-450.205539,-450.246758,9
27842,c1c(nc(=O)oc1N)N,7.3586,70.8,-0.2221,-0.0164,0.2057,0.101772,30.953,-470.090246,-470.082086,-470.081142,-470.122698,9
27843,NC1=CC([O-])=CC(=[NH2+])N1,7.1588,77.52,-0.2021,0.004,0.206,0.127134,31.893,-434.127506,-434.119415,-434.118471,-434.159682,9
27844,NC1=CC(O)=CC(=N)O1,3.7936,76.42,-0.1867,-0.0109,0.1758,0.113512,31.097,-453.990054,-453.982155,-453.981211,-454.022172,9
27845,c1c(cc(=O)[nH]c1N)O,4.4201,73.81,-0.1962,-0.0063,0.19,0.11457,30.819,-454.025575,-454.017756,-454.016812,-454.05756,9
27846,NC1=CC([O-])=NC(=[NH2+])N1,8.3063,72.79,-0.2161,0.0006,0.2166,0.115514,30.854,-450.195473,-450.187538,-450.186594,-450.227642,9
27847,NC1=CC(O)=NC(=N)O1,4.341,71.22,-0.2106,-0.0209,0.1897,0.102519,29.525,-470.062766,-470.055087,-470.054142,-470.094931,9
27848,c1c([nH]c(=O)nc1O)N,6.2805,69.07,-0.2209,-0.0167,0.2042,0.10345,29.306,-470.096564,-470.08902,-470.088075,-470.128443,9
27849,c1c(oc(=O)nc1O)N,5.8384,66.03,-0.2329,-0.0295,0.2034,0.090001,28.817,-489.970369,-489.962743,-489.961799,-490.002475,9
27850,NC1=NC(=[NH2+])[N-]C(O)=C1,1.0735,73.28,-0.2092,0.0156,0.2247,0.115887,30.866,-450.222696,-450.214943,-450.213999,-450.254462,9
27851,NC1=NC(=N)OC(O)=C1,4.5477,71.71,-0.2126,-0.0195,0.1931,0.101678,30.251,-470.05814,-470.050228,-470.049284,-470.090481,9
27852,NC1=NC(=N)OC(O)=N1,3.0355,66.5,-0.2321,-0.025,0.207,0.090519,28.774,-486.129744,-486.121982,-486.121037,-486.162179,9
27853,c1c(nc(=O)oc1O)N,5.4274,66.04,-0.2378,-0.0268,0.211,0.089288,29.412,-489.968898,-489.960819,-489.959874,-490.002017,9
27854,c1(nc(oc(=O)n1)O)N,3.7372,60.93,-0.2663,-0.0349,0.2314,0.078712,27.59,-506.039208,-506.031732,-506.030788,-506.071294,9
27855,c1c(nc([nH]c1=O)N)N,4.7884,73.81,-0.2019,-0.0008,0.201,0.115662,31.034,-450.220453,-450.21256,-450.211616,-450.252455,9
27856,c1c(nc(oc1=O)N)N,5.0096,70.47,-0.2114,-0.0123,0.1991,0.102243,30.657,-470.096614,-470.088575,-470.087631,-470.128877,9
27857,NC1=NC(N)=NC(=N)O1,5.6678,70.98,-0.2172,-0.01,0.2073,0.102216,30.844,-466.256617,-466.248062,-466.247118,-466.290298,9
27858,c1([nH]c(=O)nc(n1)N)N,6.1023,68.58,-0.2342,-0.0065,0.2277,0.103864,30.176,-466.2893,-466.281293,-466.280349,-466.321667,9
27859,c1(nc(oc(=O)n1)N)N,6.1166,65.25,-0.248,-0.0175,0.2305,0.090157,29.836,-486.166465,-486.158038,-486.157094,-486.199976,9
27860,NC1=[NH+]C([O-])=CC(=N)N1,8.0683,75.38,-0.1728,-0.0145,0.1583,0.114783,31.192,-450.177281,-450.169239,-450.168294,-450.209608,9
27861,NC1=NC(O)=CC(=N)O1,5.3596,71.38,-0.2036,-0.0155,0.188,0.102333,29.793,-470.06621,-470.05848,-470.057535,-470.098272,9
27862,NC1=NC(O)=NC(=N)N1,3.7204,69.2,-0.219,-0.0134,0.2056,0.104598,28.929,-466.263412,-466.255913,-466.254968,-466.295307,9
27863,NC1=NC(O)=NC(=N)O1,2.9572,65.59,-0.2345,-0.0256,0.2089,0.091293,28.105,-486.13437,-486.12676,-486.125816,-486.166731,9
27864,c1([nH]c(=O)nc(n1)O)N,5.416,63.75,-0.2505,-0.0209,0.2296,0.092203,27.954,-486.166153,-486.158782,-486.157838,-486.197998,9
27865,c1(nc(nc(=O)o1)O)N,4.4869,60.53,-0.2651,-0.036,0.2291,0.078904,27.306,-506.040938,-506.033498,-506.032554,-506.073059,9
27866,OC1=CC(O)=NC(=N)N1,4.0572,69.78,-0.2048,-0.0162,0.1886,0.103479,28.8,-470.070576,-470.063205,-470.062261,-470.102371,9
27867,OC1=CC(=N)NC(O)=N1,4.7585,70.03,-0.203,-0.0103,0.1926,0.103521,28.747,-470.071201,-470.063887,-470.062942,-470.102866,9
27868,OC1=NC(O)=NC(=N)N1,2.1159,64.5,-0.231,-0.0239,0.2071,0.092776,26.842,-486.143708,-486.136732,-486.135788,-486.175265,9
27869,OC1=NC(O)=NC(=N)O1,1.7396,64.2,-0.2687,-0.0484,0.2203,0.076031,29.632,-506.001352,-505.992922,-505.991978,-506.035466,9
27870,OC1=NC(O)=NC(=O)O1,1.2608,58.35,-0.2813,-0.0566,0.2247,0.065624,27.186,-525.910186,-525.902322,-525.901377,-525.943768,9
27871,Cc1cc(cc(c1)C)C,0.0001,95.45,-0.2278,0.0099,0.2378,0.18179,35.515,-350.046213,-350.036162,-350.035218,-350.084296,9
27872,Cc1cc(nc(c1)C)C,1.801,91.18,-0.2382,-0.0132,0.225,0.170208,34.518,-366.100676,-366.090884,-366.08994,-366.137374,9
27873,Cc1cc(nc(n1)C)C,1.835,86.44,-0.2366,-0.0269,0.2097,0.15833,33.625,-382.157565,-382.147879,-382.146935,-382.194232,9
27874,Cc1cc(nc(n1)N)C,0.7634,84.05,-0.2186,-0.0195,0.1991,0.14827,33.286,-398.220695,-398.211547,-398.210603,-398.25547,9
27875,Cc1cc(nc(n1)O)C,2.6594,78.93,-0.2462,-0.0318,0.2144,0.136384,31.329,-418.098553,-418.089873,-418.088929,-418.132851,9
27876,Cc1cc(cc(c1)N)C,1.3199,92.82,-0.1941,0.0129,0.207,0.171329,35.356,-366.096911,-366.08738,-366.086436,-366.13237,9
27877,Cc1cc(cc(c1)N)N,2.1725,89.91,-0.1836,0.0229,0.2065,0.160812,35.205,-382.147683,-382.138612,-382.137667,-382.181426,9
27878,Cc1cc(cc(n1)O)N,2.5823,80.76,-0.2192,0.0041,0.2233,0.137534,32.351,-418.095185,-418.086828,-418.085883,-418.127961,9
27879,Cc1cc(nc(n1)C)N,2.8885,83.91,-0.2287,-0.0093,0.2194,0.148198,33.354,-398.218419,-398.209313,-398.208369,-398.252825,9
27880,Cc1cc(nc(n1)O)N,3.0462,76.18,-0.2254,-0.0093,0.2161,0.126181,31.125,-434.160188,-434.152002,-434.151058,-434.192893,9
27881,Cc1cc(cc(c1)O)C,1.2579,87.79,-0.2124,0.0058,0.2182,0.158984,34.018,-385.975493,-385.966248,-385.965304,-386.010992,9
27882,Cc1cc(cc(n1)C)O,2.007,83.5,-0.2413,-0.0017,0.2396,0.147442,32.884,-402.031693,-402.022677,-402.021732,-402.066608,9
27883,Cc1cc(cc(c1)O)N,1.2418,84.96,-0.1943,0.0168,0.211,0.148421,33.906,-402.026769,-402.017971,-402.017027,-402.060504,9
27884,Cc1cc(cc(n1)N)O,1.2733,80.85,-0.2074,0.0049,0.2123,0.137198,32.608,-418.089407,-418.080949,-418.080005,-418.122367,9
27885,Cc1cc(cc(c1)O)O,1.939,80.09,-0.2076,0.0104,0.2179,0.136005,32.632,-421.904211,-421.895664,-421.89472,-421.937794,9
27886,Cc1cc(cc(n1)O)O,0.8258,75.94,-0.2284,-0.0044,0.2241,0.125257,30.805,-437.972151,-437.964117,-437.963173,-438.00477,9
27887,Cc1cc(nc(c1)O)C,1.401,83.66,-0.2246,-0.0121,0.2125,0.147925,32.482,-402.041132,-402.032263,-402.031318,-402.076045,9
27888,Cc1cc(nc(n1)C)O,0.6037,78.96,-0.2486,-0.0208,0.2278,0.136269,31.43,-418.099435,-418.090748,-418.089804,-418.133705,9
27889,Cc1cc(nc(c1)O)N,2.144,81.04,-0.2001,0.0006,0.2007,0.13753,32.272,-418.098047,-418.08962,-418.088676,-418.131488,9
27890,Cc1cc(nc(n1)N)O,1.1711,76.31,-0.2197,-0.0092,0.2105,0.126134,31.142,-434.162373,-434.154175,-434.153231,-434.195194,9
27891,Cc1cc(nc(c1)O)O,0.0866,76.04,-0.2165,-0.0085,0.208,0.12542,30.615,-437.979655,-437.971579,-437.970635,-438.012978,9
27892,Cc1cc(nc(n1)O)O,1.8986,71.33,-0.2438,-0.0216,0.2222,0.114171,29.233,-454.039148,-454.031393,-454.030449,-454.071664,9
27893,Cc1nc(nc(n1)C)C,0.0001,81.34,-0.2555,-0.0327,0.2228,0.14653,32.694,-398.216442,-398.206858,-398.205914,-398.252913,9
27894,Cc1nc(nc(n1)N)C,1.7327,78.78,-0.2447,-0.0192,0.2255,0.136253,32.547,-414.283546,-414.274228,-414.273284,-414.319162,9
27895,Cc1nc(nc(n1)N)N,1.5925,75.92,-0.2333,-0.0038,0.2295,0.12634,32.136,-430.349372,-430.34061,-430.339666,-430.383687,9
27896,Cc1nc(cc(n1)O)N,1.6825,76.2,-0.2288,-0.0026,0.2262,0.125905,31.258,-434.160089,-434.151784,-434.15084,-434.193533,9
27897,Cc1nc(cc(n1)O)O,0.8598,71.32,-0.2502,-0.0145,0.2357,0.113934,29.317,-454.040529,-454.032634,-454.03169,-454.074315,9
27898,Cc1nc(nc(n1)O)C,1.4672,73.83,-0.2634,-0.0376,0.2258,0.124588,30.286,-434.158992,-434.150339,-434.149395,-434.194385,9
27899,Cc1nc(nc(n1)O)N,1.4324,71.07,-0.2482,-0.0163,0.2319,0.114261,30.22,-450.226784,-450.218327,-450.217383,-450.260706,9
27900,Cc1nc(nc(n1)O)O,1.9068,66.33,-0.2716,-0.0332,0.2384,0.102631,27.95,-470.100388,-470.092699,-470.091755,-470.134034,9
27901,c1c(cc(cc1N)N)N,1.0027,86.7,-0.1817,0.0393,0.221,0.150276,35.04,-398.1987,-398.190046,-398.189102,-398.231059,9
27902,c1c(nc(nc1N)N)N,1.6811,78.09,-0.1989,0.0233,0.2223,0.127956,32.545,-430.340723,-430.332615,-430.331671,-430.372679,9
27903,c1c(nc(nc1N)O)N,3.9368,73.15,-0.2142,0.0138,0.2281,0.115863,30.863,-450.219619,-450.211853,-450.210909,-450.251401,9
27904,c1c(cc(cc1N)O)N,1.6573,81.85,-0.1876,0.0338,0.2214,0.137876,33.798,-418.077591,-418.069211,-418.068266,-418.109773,9
27905,c1c(cc(nc1N)N)O,1.2308,77.96,-0.1913,0.0228,0.2141,0.126809,32.352,-434.146649,-434.138619,-434.137675,-434.178573,9
27906,c1c(cc(cc1O)O)N,1.3302,77.09,-0.1972,0.0287,0.2259,0.125425,32.582,-437.955904,-437.947778,-437.946834,-437.987929,9
27907,c1c(cc(nc1N)O)O,1.1263,73.1,-0.2039,0.0144,0.2182,0.114775,30.661,-454.029462,-454.021812,-454.020868,-454.061164,9
27908,c1c(cc(nc1N)O)N,2.3908,77.81,-0.1971,0.0209,0.218,0.127141,32.078,-434.151939,-434.143992,-434.143048,-434.183804,9
27909,c1c(nc(nc1O)N)N,1.0733,73.28,-0.2092,0.0156,0.2247,0.115887,30.865,-450.222696,-450.214943,-450.213999,-450.254462,9
27910,c1c(cc(nc1O)O)N,1.5794,72.95,-0.2125,0.0133,0.2258,0.115012,30.502,-454.034137,-454.026535,-454.025591,-454.065804,9
27911,c1c(nc(nc1O)O)N,1.726,68.41,-0.226,0.0051,0.2311,0.1038,29.121,-470.100565,-470.09317,-470.092225,-470.132155,9
27912,c1c(nc(nc1O)N)O,2.4104,68.5,-0.2213,0.0057,0.2271,0.103828,29.084,-470.103398,-470.096027,-470.095083,-470.134963,9
27913,c1(nc(nc(n1)O)N)N,2.4634,68.05,-0.2395,0.0134,0.2528,0.104449,29.803,-466.292091,-466.284315,-466.283371,-466.324027,9
27914,c1(nc(nc(n1)O)O)N,0.0062,63.38,-0.2525,0.001,0.2536,0.092156,27.933,-486.168793,-486.161164,-486.16022,-486.201791,9
27915,c1c(cc(cc1O)O)O,0.0006,72.2,-0.2134,0.0233,0.2368,0.113197,31.08,-457.834875,-457.827097,-457.826152,-457.866682,9
27916,c1c(cc(nc1O)O)O,1.2863,68.21,-0.221,0.0049,0.2259,0.102718,28.95,-473.91062,-473.903344,-473.9024,-473.942117,9
27917,c1c(nc(nc1O)O)O,1.4057,63.65,-0.2432,-0.0069,0.2363,0.091933,27.083,-489.980467,-489.973556,-489.972612,-490.011775,9
27918,c1(nc(nc(n1)O)O)O,2.7396,58.66,-0.2825,-0.0167,0.2658,0.080861,25.508,-506.042677,-506.036022,-506.035078,-506.073878,9
27919,Cc1c(cc([nH]1)N)C=O,5.4453,81.7,-0.1969,-0.0199,0.177,0.136302,32.984,-418.06497,-418.055846,-418.054901,-418.099037,9
27920,Cc1c(cc(o1)N)C=O,4.0739,77.75,-0.1986,-0.0353,0.1633,0.123664,31.868,-437.936546,-437.927745,-437.926801,-437.970078,9
27921,Cc1c(cc([nH]1)O)C=O,4.7004,77.06,-0.1993,-0.0229,0.1764,0.123798,32.123,-437.943559,-437.934717,-437.933773,-437.977198,9
27922,Cc1c(nc(o1)N)C=O,5.3926,73.21,-0.221,-0.0415,0.1796,0.112348,30.657,-454.000802,-453.992318,-453.991374,-454.033969,9
27923,Cc1c(nc([nH]1)O)C=O,5.9843,72.71,-0.2211,-0.0317,0.1894,0.112761,30.45,-454.008429,-454.000038,-453.999094,-454.041576,9
27924,Cc1c(nc(o1)O)C=O,3.6532,68.26,-0.2394,-0.0495,0.1898,0.10027,29.032,-473.877686,-473.869579,-473.868635,-473.910627,9
27925,Cc1cc(c([nH]1)C)C=O,5.805,85.37,-0.2107,-0.021,0.1897,0.14711,33.273,-402.02012,-402.010804,-402.00986,-402.054664,9
27926,Cc1cc(c(o1)C)C=O,3.5303,80.77,-0.2256,-0.0383,0.1874,0.134454,32.025,-421.890159,-421.881158,-421.880214,-421.924131,9
27927,Cc1cc(c([nH]1)N)C=O,6.0199,82.57,-0.1933,-0.0138,0.1794,0.136271,33.116,-418.06692,-418.057899,-418.056955,-418.100483,9
27928,Cc1cc(c(o1)N)C=O,4.5802,78.63,-0.2009,-0.023,0.178,0.123669,31.94,-437.940731,-437.932002,-437.931058,-437.974047,9
27929,Cc1cc(c([nH]1)O)C=O,4.0188,77.43,-0.1987,-0.0265,0.1721,0.124733,30.438,-437.960014,-437.951894,-437.950949,-437.992526,9
27930,Cc1c(nc([nH]1)C)C=O,7.2201,80.9,-0.2293,-0.0283,0.201,0.135469,32.134,-418.077363,-418.068265,-418.067321,-418.111588,9
27931,Cc1c(nc(o1)C)C=O,5.0294,76.35,-0.2472,-0.0454,0.2018,0.122826,30.944,-437.949009,-437.94016,-437.939216,-437.982937,9
27932,Cc1[nH]c(c(n1)C=O)N,7.5981,78.42,-0.2096,-0.02,0.1896,0.124569,31.968,-434.124031,-434.11521,-434.114266,-434.157527,9
27933,Cc1nc(c(o1)N)C=O,6.1859,74.53,-0.2184,-0.0288,0.1896,0.111927,30.91,-453.999131,-453.990545,-453.989601,-454.032416,9
27934,c1c(c([nH]c1O)N)C=O,4.8194,73.97,-0.1855,-0.0163,0.1692,0.112899,31.968,-453.989548,-453.980923,-453.979979,-454.022564,9
27935,C(=O)c1c([nH]c(n1)O)N,6.3396,69.93,-0.2048,-0.0235,0.1813,0.101859,30.26,-470.054555,-470.046393,-470.045449,-470.087177,9
27936,C(=O)c1c(oc(n1)O)N,4.877,65.99,-0.214,-0.0331,0.1809,0.089274,29.046,-489.92635,-489.918424,-489.91748,-489.958852,9
27937,c1c(c([nH]c1N)N)C=O,5.3636,78.56,-0.1854,-0.0128,0.1726,0.125429,32.803,-434.111431,-434.102545,-434.101601,-434.144793,9
27938,c1c(c(oc1N)N)C=O,5.5955,74.48,-0.2027,-0.0224,0.1803,0.112487,31.773,-453.985324,-453.976646,-453.975702,-454.018681,9
27939,c1c(c([nH]c1N)O)C=O,4.4516,74.0,-0.1929,-0.0174,0.1754,0.112984,31.628,-453.989843,-453.981285,-453.980341,-454.022897,9
27940,C(=O)c1c(oc(n1)N)N,6.1144,70.97,-0.2021,-0.0267,0.1754,0.101499,30.433,-470.049131,-470.040883,-470.039939,-470.081844,9
27941,C(=O)c1c([nH]c(n1)N)O,6.2415,70.4,-0.2055,-0.0228,0.1827,0.10162,30.336,-470.05095,-470.042757,-470.041812,-470.083588,9
27942,c1c(c([nH]c1O)O)C=O,3.841,69.29,-0.1932,-0.0196,0.1735,0.100392,30.862,-473.867654,-473.859314,-473.85837,-473.900429,9
27943,Cc1cccc(c1)C=O,3.624,86.59,-0.2516,-0.0598,0.1918,0.136841,29.978,-384.781389,-384.773197,-384.772253,-384.815299,9
27944,Cc1cc(ccn1)C=O,2.0932,81.5,-0.2612,-0.0794,0.1818,0.12498,29.052,-400.828332,-400.820276,-400.819331,-400.861789,9
27945,Cc1cc(cnc1)C=O,4.2514,81.75,-0.2525,-0.0704,0.182,0.125134,29.008,-400.826734,-400.818651,-400.817707,-400.860298,9
27946,Cc1ccnc(c1)C=O,5.4303,81.88,-0.2498,-0.068,0.1819,0.124868,29.065,-400.823269,-400.81516,-400.814216,-400.857011,9
27947,Cc1cc(ncn1)C=O,1.797,76.15,-0.2606,-0.0893,0.1713,0.113276,28.103,-416.880391,-416.872452,-416.871507,-416.913817,9
27948,Cc1cccc(n1)C=O,3.716,81.77,-0.2521,-0.0688,0.1832,0.125002,29.083,-400.831511,-400.823462,-400.822518,-400.865118,9
27949,Cc1nccc(n1)C=O,3.1967,76.65,-0.2555,-0.089,0.1664,0.112809,28.275,-416.874593,-416.86658,-416.865636,-416.908157,9
27950,Cc1cncc(n1)C=O,3.3627,77.65,-0.2515,-0.0841,0.1674,0.113036,28.23,-416.87366,-416.865699,-416.864755,-416.907039,9
27951,Cc1ccnc(n1)C=O,4.6413,76.5,-0.2563,-0.0777,0.1786,0.112955,28.224,-416.876132,-416.868114,-416.86717,-416.909921,9
27952,Cc1ncnc(n1)C=O,3.2054,70.97,-0.2685,-0.0977,0.1708,0.101075,27.337,-432.928594,-432.920598,-432.919654,-432.96289,9
27953,c1cc(cc(c1)N)C=O,4.6162,84.18,-0.2154,-0.0547,0.1606,0.126199,29.888,-400.832271,-400.824524,-400.82358,-400.864423,9
27954,c1cnc(cc1C=O)N,3.4546,79.32,-0.2258,-0.0717,0.1541,0.114572,28.835,-416.886375,-416.878787,-416.877843,-416.918484,9
27955,c1c(cncc1N)C=O,5.3448,79.72,-0.2279,-0.0663,0.1616,0.114429,28.92,-416.877124,-416.869461,-416.868517,-416.909294,9
27956,c1cnc(cc1N)C=O,6.7266,79.48,-0.2395,-0.0607,0.1788,0.114329,28.997,-416.877607,-416.869949,-416.869004,-416.909823,9
27957,c1c(ncnc1N)C=O,5.881,74.39,-0.2511,-0.0766,0.1745,0.102602,28.103,-432.936109,-432.928476,-432.927532,-432.968439,9
27958,c1cc(nc(c1)N)C=O,4.7621,80.14,-0.227,-0.0638,0.1632,0.114399,28.912,-416.883994,-416.876396,-416.875451,-416.916155,9
27959,c1cnc(nc1C=O)N,2.7765,74.57,-0.2391,-0.0807,0.1584,0.102549,28.112,-432.939234,-432.9316,-432.930656,-432.971597,9
27960,c1c(nc(cn1)N)C=O,3.5435,76.19,-0.2394,-0.0789,0.1605,0.102417,28.1,-432.92693,-432.919378,-432.918434,-432.959136,9
27961,c1cnc(nc1N)C=O,6.4282,74.29,-0.2495,-0.0694,0.1801,0.102599,28.118,-432.937431,-432.929827,-432.928882,-432.969706,9
27962,c1nc(nc(n1)N)C=O,5.0605,68.6,-0.2613,-0.0862,0.1751,0.090879,27.176,-448.996833,-448.98912,-448.988175,-449.029554,9
27963,c1cc(cc(c1)O)C=O,4.0824,79.04,-0.2359,-0.0606,0.1753,0.113808,28.529,-420.709916,-420.702462,-420.701518,-420.741892,9
27964,c1cnc(cc1C=O)O,1.8272,74.0,-0.2497,-0.0799,0.1698,0.102602,27.028,-436.767901,-436.760718,-436.759774,-436.799781,9
27965,c1c(cncc1O)C=O,4.3462,74.68,-0.2501,-0.0741,0.1759,0.102037,27.541,-436.753244,-436.745872,-436.744928,-436.785245,9
27966,c1cnc(cc1O)C=O,4.7875,74.04,-0.2547,-0.0695,0.1852,0.102338,27.325,-436.75996,-436.752708,-436.751764,-436.791846,9
27967,c1c(ncnc1O)C=O,2.4177,68.67,-0.2678,-0.0889,0.1789,0.091071,25.92,-452.82119,-452.814156,-452.813212,-452.853027,9
27968,c1cc(nc(c1)O)C=O,2.5192,74.59,-0.2495,-0.0737,0.1759,0.102622,27.067,-436.770724,-436.763561,-436.762617,-436.80253,9
27969,c1cnc(nc1C=O)O,0.5293,68.82,-0.2671,-0.0935,0.1737,0.090989,25.931,-452.820321,-452.813284,-452.81234,-452.85216,9
27970,c1c(nc(cn1)O)C=O,2.8299,70.7,-0.2586,-0.0887,0.1699,0.090529,26.248,-452.811017,-452.80391,-452.802966,-452.842863,9
27971,c1cnc(nc1O)C=O,3.3178,69.27,-0.2614,-0.0825,0.1789,0.090853,25.995,-452.81797,-452.810902,-452.809957,-452.849905,9
27972,c1nc(nc(n1)O)C=O,3.4421,63.61,-0.2722,-0.1001,0.1721,0.079226,24.909,-468.870199,-468.863224,-468.86228,-468.90221,9
27973,CC1=CN(C=O)C(=N)N1,6.7039,77.11,-0.1934,-0.0101,0.1833,0.123927,31.73,-434.115329,-434.106471,-434.105527,-434.149167,9
27974,CC1=CN(C=O)C(=N)O1,5.8335,73.07,-0.2164,-0.0212,0.1952,0.112029,29.792,-453.991683,-453.98348,-453.982535,-454.024651,9
27975,Cc1cn(c(=O)[nH]1)C=O,6.7214,71.58,-0.2145,-0.0221,0.1924,0.112478,30.212,-454.026676,-454.018299,-454.017355,-454.059756,9
27976,Cc1cn(c(=O)o1)C=O,6.4269,67.63,-0.2371,-0.0353,0.2018,0.100067,28.668,-473.89882,-473.890784,-473.88984,-473.93168,9
27977,NC1=CN(C=O)C(=N)N1,5.9461,73.8,-0.1896,-0.0107,0.1789,0.114218,30.802,-450.170788,-450.162619,-450.161674,-450.203386,9
27978,NC1=CN(C=O)C(=N)O1,6.724,69.6,-0.2002,-0.014,0.1862,0.101026,29.781,-470.037305,-470.0292,-470.028256,-470.07007,9
27979,c1c([nH]c(=O)n1C=O)N,7.4281,68.15,-0.2027,-0.0167,0.1859,0.101651,29.979,-470.070833,-470.062658,-470.061713,-470.103561,9
27980,c1c(oc(=O)n1C=O)N,7.1308,64.33,-0.2142,-0.0292,0.1851,0.089036,28.719,-489.944946,-489.936998,-489.936054,-489.977587,9
27981,OC1=CN(C=O)C(=N)N1,5.6157,68.96,-0.201,-0.0174,0.1836,0.101208,29.955,-470.043957,-470.035876,-470.034931,-470.076576,9
27982,OC1=CN(C=O)C(=N)O1,5.0545,64.49,-0.2107,-0.0203,0.1905,0.088156,28.887,-489.913604,-489.905499,-489.904555,-489.946686,9
27983,c1c([nH]c(=O)n1C=O)O,6.0792,63.38,-0.2158,-0.0234,0.1925,0.088592,29.169,-489.944406,-489.936293,-489.935349,-489.977196,9
27984,c1c(oc(=O)n1C=O)O,5.1521,59.28,-0.2278,-0.0365,0.1913,0.07634,27.687,-509.821133,-509.813298,-509.812354,-509.853823,9
27985,Cc1cc(cn1C=O)N,3.388,81.88,-0.1927,-0.0249,0.1678,0.136709,32.459,-418.066743,-418.058099,-418.057155,-418.099757,9
27986,Cc1cc(cn1C=O)O,4.3817,76.7,-0.2053,-0.0314,0.1739,0.124033,31.48,-437.94258,-437.93408,-437.933136,-437.975547,9
27987,Cc1cc(n(c1)C=O)C,2.8695,84.25,-0.2154,-0.0314,0.184,0.147439,32.607,-402.020936,-402.012043,-402.011099,-402.05445,9
27988,Cc1cn(c(n1)C)C=O,1.3486,79.33,-0.2313,-0.0454,0.186,0.135712,31.601,-418.082848,-418.074045,-418.073101,-418.116436,9
27989,Cc1cc(n(c1)C=O)N,3.8339,80.47,-0.2011,-0.0253,0.1758,0.136465,32.412,-418.066338,-418.057533,-418.056589,-418.099712,9
27990,Cc1cn(c(n1)N)C=O,2.3166,75.92,-0.2136,-0.0378,0.1759,0.125104,31.238,-434.133381,-434.124843,-434.123899,-434.166515,9
27991,Cc1cc(n(c1)C=O)O,2.7631,76.38,-0.2011,-0.039,0.162,0.124363,30.639,-437.951645,-437.943487,-437.942543,-437.984269,9
27992,Cc1cn(c(n1)O)C=O,3.8229,71.46,-0.2234,-0.0521,0.1712,0.113058,29.226,-454.016332,-454.008444,-454.0075,-454.048724,9
27993,Cc1nc(cn1C=O)N,1.9056,77.25,-0.1997,-0.0393,0.1604,0.125083,31.413,-434.132008,-434.123489,-434.122545,-434.165047,9
27994,Cc1nc(cn1C=O)O,2.9476,72.02,-0.2165,-0.0472,0.1693,0.11281,30.019,-454.010993,-454.002804,-454.001859,-454.043799,9
27995,c1c(cn(c1N)C=O)O,5.3257,72.92,-0.1941,-0.0248,0.1693,0.113015,31.358,-453.987939,-453.979493,-453.978548,-454.020813,9
27996,c1c(cn(c1N)C=O)N,4.473,78.06,-0.1843,-0.0186,0.1657,0.125722,32.294,-434.112072,-434.103511,-434.102567,-434.144954,9
27997,c1c(nc(n1C=O)N)N,3.1278,73.8,-0.1892,-0.0303,0.1589,0.114425,31.128,-450.182582,-450.174297,-450.173353,-450.215221,9
27998,c1c(cn(c1O)C=O)N,4.4706,73.66,-0.1864,-0.0175,0.1689,0.113069,31.502,-453.990407,-453.981994,-453.98105,-454.023184,9
27999,c1c(nc(n1C=O)O)N,4.002,69.51,-0.1985,-0.0442,0.1544,0.102298,29.102,-470.06667,-470.059018,-470.058074,-470.098588,9
28000,c1c(nc(n1C=O)N)O,3.9191,68.54,-0.2029,-0.038,0.1649,0.102098,29.791,-470.06149,-470.053499,-470.052554,-470.093943,9
28001,c1c(cn(c1O)C=O)O,5.4388,68.55,-0.1964,-0.0237,0.1727,0.100309,30.599,-473.865983,-473.85766,-473.856716,-473.898787,9
28002,c1c(nc(n1C=O)O)O,2.2224,63.93,-0.2135,-0.0528,0.1607,0.090085,27.625,-489.94566,-489.938344,-489.9374,-489.97737,9
28003,Cc1cn(cc1C)C=O,2.9112,84.65,-0.221,-0.0288,0.1922,0.147173,32.771,-402.021316,-402.012326,-402.011382,-402.055008,9
28004,Cc1cn(cc1N)C=O,3.5327,82.68,-0.1976,-0.0217,0.1759,0.136435,32.608,-418.067566,-418.058796,-418.057851,-418.100831,9
28005,Cc1cn(cc1O)C=O,4.392,77.71,-0.2112,-0.028,0.1832,0.12366,31.673,-437.943525,-437.934826,-437.933882,-437.976911,9
28006,c1c(c(cn1C=O)N)N,3.8614,79.8,-0.1999,-0.016,0.184,0.12596,32.09,-434.113529,-434.105047,-434.104102,-434.146383,9
28007,c1c(c(cn1C=O)O)N,3.0477,75.16,-0.1984,-0.0197,0.1787,0.113089,31.506,-453.989756,-453.981364,-453.98042,-454.022492,9
28008,c1c(c(cn1C=O)O)O,2.3174,69.98,-0.2145,-0.0261,0.1884,0.100621,30.325,-473.866783,-473.858613,-473.857669,-473.899402,9
28009,Cc1ccn(c1)C2CC2,1.8261,88.19,-0.196,0.0471,0.2431,0.171663,32.983,-366.033518,-366.02478,-366.023836,-366.06814,9
28010,Cc1cn(cn1)C2CC2,3.6358,82.61,-0.2115,0.0331,0.2446,0.160701,31.44,-382.098844,-382.090403,-382.089459,-382.132545,9
28011,c1cn(cc1N)C2CC2,1.8357,83.86,-0.1722,0.0483,0.2206,0.161028,32.72,-382.079854,-382.071368,-382.070423,-382.113224,9
28012,c1c(ncn1C2CC2)N,3.1831,79.33,-0.1816,0.0346,0.2162,0.150019,31.249,-398.146268,-398.13808,-398.137136,-398.179382,9
28013,c1cn(cc1O)C2CC2,1.7441,79.26,-0.184,0.0434,0.2274,0.148464,31.763,-401.957811,-401.949532,-401.948587,-401.991004,9
28014,c1c(ncn1C2CC2)O,3.1811,74.75,-0.1964,0.0281,0.2245,0.137788,29.941,-418.027289,-418.019466,-418.018522,-418.060086,9
28015,Cc1cc(c[nH]1)CC#C,2.5492,85.55,-0.1973,0.0434,0.2407,0.146981,34.025,-364.822563,-364.813324,-364.81238,-364.857471,9
28016,Cc1cc(co1)CC#C,0.5971,81.18,-0.2144,0.0203,0.2346,0.134573,32.515,-384.69266,-384.683765,-384.682821,-384.727078,9
28017,Cc1cc(c[nH]1)CC#N,5.5902,80.62,-0.211,0.0282,0.2392,0.136882,31.796,-380.932503,-380.923684,-380.922739,-380.967148,9
28018,Cc1cc(co1)CC#N,3.7409,76.32,-0.2284,0.0054,0.2338,0.124384,30.366,-400.801155,-400.792653,-400.791709,-400.835375,9
28019,Cc1[nH]cc(n1)CC#C,3.2868,80.92,-0.2123,0.0337,0.246,0.135447,32.761,-380.888442,-380.879392,-380.878448,-380.923148,9
28020,Cc1nc(co1)CC#C,0.9807,76.61,-0.2331,0.0085,0.2417,0.123035,31.364,-400.759179,-400.750439,-400.749495,-400.793365,9
28021,Cc1[nH]cc(n1)CC#N,4.7641,75.86,-0.2272,0.0204,0.2476,0.125285,30.553,-396.997751,-396.989095,-396.988151,-397.032344,9
28022,Cc1nc(co1)CC#N,3.5557,71.67,-0.2486,-0.0053,0.2433,0.112767,29.24,-416.866919,-416.858545,-416.8576,-416.901018,9
28023,C#CCc1cc([nH]c1)N,2.0646,81.42,-0.1859,0.0494,0.2352,0.136127,33.753,-380.867092,-380.858008,-380.857064,-380.901641,9
28024,C#CCc1cc(oc1)N,1.3827,77.66,-0.1872,0.0339,0.2211,0.123621,32.526,-400.739244,-400.730494,-400.72955,-400.773253,9
28025,c1c(c[nH]c1N)CC#N,4.7782,76.62,-0.1972,0.0336,0.2309,0.126006,31.562,-396.977243,-396.968586,-396.967641,-397.011471,9
28026,c1c(coc1N)CC#N,3.4388,72.9,-0.1996,0.0178,0.2173,0.113432,30.39,-416.848208,-416.839862,-416.838918,-416.881983,9
28027,C#CCc1coc(n1)N,1.8799,72.92,-0.2078,0.0299,0.2377,0.11246,31.194,-416.810587,-416.802197,-416.801253,-416.843936,9
28028,c1c(nc(o1)N)CC#N,4.6275,68.09,-0.2211,0.016,0.2371,0.102185,29.098,-432.918753,-432.910734,-432.909789,-432.951981,9
28029,C#CCc1cc([nH]c1)O,1.5596,76.87,-0.1855,0.0519,0.2373,0.123499,33.054,-400.745771,-400.736919,-400.735975,-400.779879,9
28030,c1c(c[nH]c1O)CC#N,4.6288,72.06,-0.199,0.0337,0.2327,0.113403,30.803,-416.855615,-416.847198,-416.846254,-416.889465,9
28031,C#CCc1c[nH]c(n1)O,1.9801,72.21,-0.204,0.0505,0.2545,0.11262,31.254,-416.818484,-416.810121,-416.809177,-416.851844,9
28032,c1c(nc([nH]1)O)CC#N,4.0532,67.33,-0.2185,0.0354,0.254,0.102445,29.036,-432.927481,-432.919517,-432.918572,-432.960719,9
28033,Cc1ccn(c1)CC#C,1.4082,85.55,-0.2007,0.0295,0.2303,0.146858,33.393,-364.811083,-364.801955,-364.801011,-364.846131,9
28034,Cc1cn(cn1)CC#C,3.2495,81.05,-0.2165,0.0212,0.2377,0.135694,31.988,-380.87333,-380.86446,-380.863515,-380.908051,9
28035,Cc1ccn(c1)CC#N,3.2522,80.76,-0.2154,0.0095,0.2249,0.13654,31.361,-380.916617,-380.907871,-380.906927,-380.951292,9
28036,Cc1cn(cn1)CC#N,3.1615,76.35,-0.2314,-0.0001,0.2312,0.125243,30.032,-396.977527,-396.969006,-396.968062,-397.01204,9
28037,C#CCn1ccc(c1)N,1.3568,82.12,-0.1765,0.0318,0.2083,0.136007,33.322,-380.854668,-380.845731,-380.844786,-380.88918,9
28038,C#CCn1cc(nc1)N,2.8233,77.74,-0.1859,0.0229,0.2088,0.125019,31.81,-396.92092,-396.912315,-396.911371,-396.954947,9
28039,c1cn(cc1N)CC#N,2.2604,77.48,-0.1895,0.0123,0.2018,0.125697,31.297,-396.960719,-396.952182,-396.951238,-396.994777,9
28040,c1c(ncn1CC#N)N,1.9088,73.19,-0.1989,0.0024,0.2012,0.114576,29.868,-413.025627,-413.017383,-413.016439,-413.059406,9
28041,C#CCn1ccc(c1)O,1.5104,77.61,-0.1887,0.0284,0.2171,0.1234,32.37,-400.732351,-400.72361,-400.722666,-400.766756,9
28042,C#CCn1cc(nc1)O,2.7808,73.27,-0.2012,0.0183,0.2195,0.112764,30.497,-416.80167,-416.793419,-416.792474,-416.835425,9
28043,c1cn(cc1O)CC#N,3.6027,72.94,-0.203,0.0083,0.2114,0.1131,30.313,-416.837759,-416.829418,-416.828474,-416.871683,9
28044,c1c(ncn1CC#N)O,3.3385,68.66,-0.2158,-0.0028,0.213,0.102315,28.53,-432.905609,-432.897709,-432.896765,-432.939153,9
28045,Cc1cc(c[nH]1)CC=O,4.1244,82.07,-0.2025,-0.0088,0.1937,0.146998,32.713,-402.003384,-401.994152,-401.993208,-402.039166,9
28046,Cc1cc(co1)CC=O,2.964,77.33,-0.219,-0.0204,0.1985,0.134393,31.367,-421.872394,-421.863435,-421.862491,-421.907792,9
28047,Cc1cc(co1)NC=N,3.1918,80.2,-0.1916,0.0193,0.2109,0.136716,31.797,-418.043914,-418.035271,-418.034326,-418.07745,9
28048,Cc1cc(c[nH]1)NC=O,3.3965,80.0,-0.1889,0.021,0.2098,0.137042,31.913,-418.077166,-418.068442,-418.067497,-418.110979,9
28049,Cc1cc(co1)NC=O,4.0686,75.31,-0.2061,0.0039,0.21,0.124477,30.494,-437.946038,-437.937633,-437.936689,-437.979497,9
28050,CC1=CC(OC=N)=CN1,5.1381,80.28,-0.2045,0.0251,0.2296,0.136061,31.996,-418.040503,-418.031593,-418.030649,-418.074991,9
28051,CC1=CC(OC=N)=CO1,2.9664,76.19,-0.2201,0.0061,0.2262,0.12362,30.482,-437.90896,-437.900422,-437.899478,-437.942952,9
28052,Cc1cc(c[nH]1)OC=O,5.8769,74.39,-0.213,0.0069,0.2199,0.123753,30.94,-437.944043,-437.935256,-437.934312,-437.979037,9
28053,Cc1cc(co1)OC=O,3.8626,70.83,-0.2313,-0.0047,0.2267,0.111327,29.472,-457.811766,-457.803403,-457.802459,-457.845606,9
28054,Cc1[nH]cc(n1)CC=O,5.138,77.09,-0.2161,-0.0109,0.2052,0.135542,31.497,-418.067972,-418.058947,-418.058003,-418.103494,9
28055,Cc1nc(co1)CC=O,3.1435,72.69,-0.2342,-0.0222,0.212,0.123007,30.199,-437.938041,-437.929286,-437.928342,-437.973109,9
28056,Cc1[nH]cc(n1)NC=N,1.1777,80.52,-0.1846,0.029,0.2137,0.137938,31.763,-414.243262,-414.234533,-414.233589,-414.277371,9
28057,Cc1nc(co1)NC=N,1.5673,75.75,-0.2027,0.0087,0.2114,0.125434,30.426,-434.113828,-434.105413,-434.104469,-434.147317,9
28058,Cc1[nH]cc(n1)NC=O,3.049,75.49,-0.2005,0.0138,0.2142,0.125706,30.462,-434.145608,-434.137114,-434.13617,-434.179585,9
28059,Cc1nc(co1)NC=O,2.616,70.85,-0.2196,-0.0057,0.2139,0.113128,29.171,-454.014983,-454.00678,-454.005836,-454.04841,9
28060,CC1=NC(OC=N)=CN1,5.3342,76.63,-0.2068,0.0196,0.2264,0.124716,30.677,-434.109205,-434.100356,-434.099412,-434.145296,9
28061,CC1=NC(OC=N)=CO1,3.4856,72.44,-0.2259,-0.0046,0.2213,0.112228,29.325,-453.977791,-453.969292,-453.968348,-454.012624,9
28062,Cc1[nH]cc(n1)OC=O,6.7414,70.87,-0.2218,0.0067,0.2285,0.112487,29.643,-454.011212,-454.00266,-454.001715,-454.045863,9
28063,Cc1nc(co1)OC=O,4.438,66.93,-0.241,-0.0123,0.2287,0.09988,28.353,-473.879105,-473.870818,-473.869874,-473.913331,9
28064,c1c(c[nH]c1N)CC=O,4.4912,78.19,-0.1916,-0.0079,0.1838,0.136097,32.473,-418.047763,-418.038665,-418.037721,-418.083306,9
28065,c1c(coc1N)CC=O,4.2637,73.97,-0.193,-0.0171,0.1759,0.123439,31.398,-437.919072,-437.910268,-437.909324,-437.954041,9
28066,c1c(coc1N)NC=N,3.3851,76.38,-0.1746,0.0251,0.1997,0.125768,31.83,-434.090414,-434.081902,-434.080957,-434.123577,9
28067,c1c(c[nH]c1N)NC=O,4.118,75.84,-0.1809,0.0221,0.203,0.126143,31.686,-434.121328,-434.112747,-434.111803,-434.15479,9
28068,c1c(coc1N)NC=O,4.5733,71.57,-0.1853,0.0091,0.1944,0.113519,30.542,-453.992739,-453.984474,-453.983529,-454.025794,9
28069,NC1=CC(OC=N)=CN1,4.5927,76.24,-0.1936,0.0256,0.2192,0.125193,31.764,-434.085305,-434.076559,-434.075615,-434.119362,9
28070,NC1=CC(OC=N)=CO1,3.2865,72.7,-0.1955,0.0125,0.208,0.112693,30.528,-453.956222,-453.947846,-453.946902,-453.989738,9
28071,c1c(c[nH]c1N)OC=O,5.6942,70.82,-0.2016,0.0097,0.2114,0.112937,30.725,-453.98905,-453.980497,-453.979552,-454.022941,9
28072,c1c(coc1N)OC=O,4.7443,67.46,-0.2037,-0.0011,0.2026,0.100358,29.542,-473.859152,-473.85094,-473.849996,-473.892559,9
28073,c1c(nc(o1)N)CC=O,4.35,69.11,-0.2131,-0.0184,0.1948,0.112425,30.047,-453.989705,-453.981294,-453.98035,-454.023949,9
28074,c1c(nc(o1)N)NC=N,2.0619,71.84,-0.1884,0.0182,0.2067,0.114874,30.267,-450.165133,-450.157064,-450.15612,-450.197797,9
28075,c1c(nc([nH]1)N)NC=O,3.693,71.57,-0.1873,0.0163,0.2036,0.115066,30.29,-450.194011,-450.185837,-450.184893,-450.226872,9
28076,c1c(nc(o1)N)NC=O,3.5406,67.01,-0.2015,0.0022,0.2037,0.102551,29.039,-470.066554,-470.058697,-470.057753,-470.099145,9
28077,NC1=NC(OC=N)=CN1,5.6602,72.99,-0.193,0.0265,0.2195,0.114097,30.547,-450.157793,-450.149291,-450.148347,-450.19222,9
28078,NC1=NC(OC=N)=CO1,4.5421,68.88,-0.2074,0.0154,0.2228,0.10172,29.206,-470.029802,-470.021703,-470.020759,-470.063337,9
28079,c1c(nc([nH]1)N)OC=O,6.8774,67.29,-0.2041,0.0084,0.2126,0.101807,29.542,-470.059983,-470.05173,-470.050786,-470.093515,9
28080,c1c(nc(o1)N)OC=O,5.345,63.57,-0.218,-0.0039,0.2141,0.089318,28.26,-489.931434,-489.923487,-489.922543,-489.964916,9
28081,c1c(c[nH]c1O)CC=O,3.8038,73.42,-0.1915,-0.0098,0.1817,0.123455,31.779,-437.926256,-437.917394,-437.91645,-437.961303,9
28082,[O-]C1=CC(NC=[NH2+])=CO1,14.1116,98.54,-0.133,-0.0621,0.0709,0.111449,32.178,-453.928727,-453.920177,-453.919233,-453.961917,9
28083,c1c(c[nH]c1O)NC=O,3.9975,71.02,-0.1811,0.0203,0.2014,0.113461,31.042,-453.999615,-453.991228,-453.990284,-454.032723,9
28084,OC1=CC(OC=N)=CN1,4.1629,71.55,-0.1941,0.0236,0.2177,0.112539,31.064,-453.963667,-453.955131,-453.954187,-453.997372,9
28085,c1c(c[nH]c1O)OC=O,5.0458,66.22,-0.2033,0.0077,0.211,0.100303,29.987,-473.867279,-473.858949,-473.858005,-473.90082,9
28086,c1c(nc([nH]1)O)CC=O,4.0353,68.62,-0.2096,-0.0134,0.1962,0.112656,30.005,-453.997882,-453.989522,-453.988578,-454.032179,9
28087,c1c(nc([nH]1)O)NC=N,0.9442,71.5,-0.181,0.028,0.2091,0.115032,30.371,-450.172602,-450.164538,-450.163594,-450.205257,9
28088,c1c(nc([nH]1)O)NC=O,2.7319,66.66,-0.1954,0.012,0.2074,0.102799,29.051,-470.074764,-470.066941,-470.065997,-470.10732,9
28089,OC1=NC(OC=N)=CN1,4.299,68.24,-0.2017,0.0214,0.2231,0.10183,29.265,-470.038332,-470.030183,-470.029238,-470.072612,9
28090,c1c(nc([nH]1)O)OC=O,5.4813,62.53,-0.215,0.0029,0.2179,0.089571,28.205,-489.940341,-489.932466,-489.931521,-489.973547,9
28091,Cc1ccn(c1)CC=O,1.349,81.35,-0.2102,-0.0375,0.1726,0.146464,32.416,-401.992348,-401.983168,-401.982224,-402.028076,9
28092,Cc1cn(cn1)CC=O,1.1421,76.73,-0.2253,-0.0466,0.1788,0.135286,31.045,-418.053802,-418.044891,-418.043947,-418.088976,9
28093,c1cn(cc1N)CC=O,1.3586,78.18,-0.1845,-0.0349,0.1496,0.135655,32.331,-418.036119,-418.027169,-418.026225,-418.071094,9
28094,c1c(ncn1CC=O)N,0.506,73.7,-0.1939,-0.0438,0.1502,0.124605,30.883,-434.101625,-434.092992,-434.092048,-434.136107,9
28095,c1cn(cc1O)CC=O,2.475,73.54,-0.1976,-0.0374,0.1602,0.123008,31.38,-437.913685,-437.904895,-437.903951,-437.948847,9
28096,c1c(ncn1CC=O)O,1.474,69.08,-0.2101,-0.047,0.1631,0.112361,29.541,-453.98215,-453.973861,-453.972917,-454.016426,9
28097,CC1=Cc2c(cc[nH]2)C1,1.3456,89.38,-0.1699,0.0065,0.1763,0.149914,30.398,-364.864081,-364.856414,-364.855469,-364.895856,9
28098,CC1=Cc2c(cco2)C1,1.2992,84.74,-0.185,-0.0094,0.1756,0.137383,28.951,-384.730787,-384.723387,-384.722443,-384.762451,9
28099,CC1=Cc2c(nc[nH]2)C1,3.1077,84.17,-0.1838,-0.0034,0.1804,0.138527,29.051,-380.920776,-380.91334,-380.912396,-380.952422,9
28100,CC1=Cc2c(nco2)C1,2.0068,79.72,-0.2002,-0.0208,0.1794,0.125916,27.748,-400.787759,-400.780539,-400.779595,-400.819333,9
28101,Cc1cc2c([nH]1)C=CC2,1.5589,89.85,-0.1693,0.0053,0.1746,0.149747,30.421,-364.864234,-364.856479,-364.855535,-364.896255,9
28102,Cc1cc2c([nH]1)cc[nH]2,0.3435,84.67,-0.1646,0.0381,0.2027,0.138716,30.571,-380.927121,-380.919255,-380.91831,-380.95913,9
28103,Cc1cc2c([nH]1)cco2,2.5492,80.32,-0.1791,0.0195,0.1985,0.12651,28.758,-400.794236,-400.78679,-400.785846,-400.826035,9
28104,Cc1cc2c([nH]1)nc[nH]2,2.0004,79.98,-0.1783,0.025,0.2034,0.127687,28.896,-396.986866,-396.979371,-396.978427,-397.018607,9
28105,Cc1cc2c([nH]1)nco2,2.1593,75.73,-0.1937,0.0032,0.1969,0.115241,27.358,-416.853519,-416.846317,-416.845373,-416.885164,9
28106,Cc1cc2c(o1)C=CC2,0.7771,85.34,-0.1837,-0.0095,0.1741,0.137266,28.963,-384.733474,-384.726036,-384.725092,-384.76524,9
28107,Cc1cc2c(o1)cc[nH]2,2.158,80.49,-0.1782,0.0213,0.1995,0.126598,28.729,-400.796823,-400.789441,-400.788497,-400.828442,9
28108,Cc1cc2c(o1)cco2,0.6168,76.24,-0.1937,0.0024,0.1961,0.114198,27.074,-420.661819,-420.654792,-420.653847,-420.693258,9
28109,Cc1cc2c(o1)nc[nH]2,3.9603,75.81,-0.193,0.0082,0.2012,0.115428,27.164,-416.85508,-416.847998,-416.847053,-416.886512,9
28110,Cc1cc2c(o1)nco2,2.2506,71.68,-0.2096,-0.0138,0.1958,0.102837,25.752,-436.719522,-436.712699,-436.711754,-436.750849,9
28111,Cc1[nH]c2c(n1)CC=C2,2.9545,84.48,-0.1832,-0.0038,0.1795,0.138237,29.206,-380.923416,-380.915842,-380.914898,-380.955491,9
28112,Cc1[nH]c2cc[nH]c2n1,1.5834,79.96,-0.1783,0.0261,0.2044,0.127513,29.027,-396.989353,-396.981785,-396.980841,-397.021385,9
28113,Cc1[nH]c2ccoc2n1,4.0337,75.55,-0.194,0.0076,0.2016,0.115187,27.322,-416.85498,-416.847768,-416.846824,-416.886879,9
28114,Cc1[nH]c2c(n1)[nH]cn2,0.5919,75.13,-0.1931,0.0131,0.2062,0.116343,27.438,-413.046136,-413.038898,-413.037954,-413.077903,9
28115,Cc1[nH]c2c(n1)ocn2,2.7905,70.85,-0.2102,-0.0086,0.2017,0.103797,25.988,-432.911158,-432.904173,-432.903229,-432.942897,9
28116,Cc1nc2c(o1)C=CC2,1.027,80.11,-0.199,-0.0197,0.1793,0.125681,27.883,-400.792714,-400.785415,-400.784471,-400.824499,9
28117,Cc1nc2c(o1)cc[nH]2,1.0001,75.84,-0.193,0.0068,0.1998,0.115157,27.47,-416.858403,-416.851195,-416.850251,-416.89006,9
28118,Cc1nc2c(o1)cco2,1.8719,71.57,-0.2099,-0.0118,0.1981,0.102698,25.874,-436.721826,-436.714937,-436.713993,-436.75336,9
28119,Cc1nc2c(o1)nc[nH]2,2.3224,71.02,-0.2094,-0.0061,0.2032,0.103893,25.955,-432.913562,-432.906649,-432.905705,-432.945006,9
28120,Cc1nc2c(o1)nco2,0.9138,66.89,-0.2278,-0.0278,0.2001,0.091213,24.61,-452.776193,-452.769502,-452.768558,-452.807611,9
28121,c1c2c([nH]c1N)C=CC2,1.4045,85.32,-0.1642,0.0083,0.1725,0.138845,30.114,-380.908807,-380.901146,-380.900202,-380.940766,9
28122,c1c[nH]c2c1[nH]c(c2)N,1.3773,80.39,-0.1557,0.0445,0.2001,0.127943,30.243,-396.97167,-396.963994,-396.96305,-397.003341,9
28123,c1coc2c1[nH]c(c2)N,2.3962,76.22,-0.1699,0.0251,0.1951,0.115687,28.471,-416.839039,-416.831763,-416.830819,-416.8705,9
28124,c1c2c([nH]c1N)nc[nH]2,2.9758,75.96,-0.167,0.0319,0.199,0.116794,28.68,-413.031396,-413.02404,-413.023096,-413.062845,9
28125,c1c2c([nH]c1N)nco2,2.7957,71.94,-0.182,0.0091,0.191,0.104298,27.173,-432.89833,-432.891251,-432.890306,-432.929696,9
28126,c1c2c(oc1N)C=CC2,1.7541,82.16,-0.1641,-0.0002,0.1638,0.126272,28.956,-400.77917,-400.771822,-400.770877,-400.810703,9
28127,c1c[nH]c2c1oc(c2)N,2.3598,76.56,-0.1593,0.0379,0.1972,0.115618,28.751,-416.842757,-416.835451,-416.834507,-416.874158,9
28128,c1coc2c1oc(c2)N,2.028,72.74,-0.173,0.0176,0.1906,0.10319,27.131,-436.708123,-436.70117,-436.700226,-436.739332,9
28129,c1c2c(nc[nH]2)oc1N,4.1048,72.26,-0.1716,0.024,0.1955,0.104419,27.215,-432.901322,-432.894319,-432.893375,-432.932518,9
28130,c1c2c(nco2)oc1N,3.1558,68.6,-0.186,0.0002,0.1862,0.091788,25.847,-452.766163,-452.759413,-452.758469,-452.797251,9
28131,c1coc2c1CC(=N2)N,3.8497,75.99,-0.1764,-0.002,0.1744,0.115354,27.807,-416.844753,-416.837775,-416.836831,-416.875825,9
28132,c1nc2c(o1)N=C(C2)N,3.8718,71.28,-0.1907,-0.012,0.1787,0.103816,26.662,-432.9005,-432.893671,-432.892727,-432.931511,9
28133,c1coc2c1[nH]c(n2)N,3.9285,71.58,-0.1795,0.0197,0.1991,0.104551,27.105,-432.904015,-432.897082,-432.896138,-432.935072,9
28134,c1[nH]c2c(n1)[nH]c(n2)N,1.6822,71.17,-0.1777,0.0261,0.2037,0.105692,27.225,-429.09517,-429.088196,-429.087252,-429.126202,9
28135,c1nc2c(o1)nc([nH]2)N,3.2112,67.22,-0.1929,0.0027,0.1956,0.093107,25.823,-448.960468,-448.953744,-448.9528,-448.991406,9
28136,C1C=Cc2c1nc(o2)N,1.4875,76.34,-0.1801,-0.0085,0.1716,0.115092,27.687,-416.843276,-416.836273,-416.835329,-416.874413,9
28137,c1c[nH]c2c1oc(n2)N,1.1217,71.48,-0.1745,0.0294,0.2039,0.104596,27.296,-432.909306,-432.902396,-432.901452,-432.940289,9
28138,c1coc2c1oc(n2)N,2.5338,67.57,-0.1894,0.0092,0.1985,0.092097,25.76,-452.773248,-452.766653,-452.765709,-452.80407,9
28139,c1[nH]c2c(n1)oc(n2)N,2.5864,67.05,-0.1883,0.0155,0.2039,0.093303,25.808,-448.965013,-448.958394,-448.957449,-448.9958,9
28140,c1nc2c(o1)nc(o2)N,2.4125,63.3,-0.2042,-0.0086,0.1956,0.080577,24.538,-468.82822,-468.82182,-468.820875,-468.858925,9
28141,c1c2c([nH]c1O)C=CC2,1.1272,80.3,-0.1602,0.01,0.1702,0.126182,29.517,-400.787173,-400.779708,-400.778764,-400.818688,9
28142,c1c[nH]c2c1[nH]c(c2)O,1.4021,74.84,-0.1559,0.0513,0.2073,0.115111,29.689,-416.850293,-416.842655,-416.841711,-416.881933,9
28143,c1coc2c1[nH]c(c2)O,1.8287,70.87,-0.1699,0.0298,0.1998,0.102901,27.875,-436.717415,-436.710218,-436.709273,-436.748772,9
28144,c1c2c([nH]c1O)nc[nH]2,3.22,70.57,-0.1688,0.0358,0.2046,0.10405,28.024,-432.909744,-432.902495,-432.901551,-432.941066,9
28145,c1c2c([nH]c1O)nco2,2.4694,66.71,-0.1837,0.0111,0.1948,0.091588,26.475,-452.776371,-452.769428,-452.768484,-452.807564,9
28146,C1C=Cc2c1nc([nH]2)O,1.6964,74.76,-0.1765,0.0,0.1765,0.115334,27.749,-416.853375,-416.84641,-416.845466,-416.88444,9
28147,c1c[nH]c2c1[nH]c(n2)O,0.3599,69.96,-0.1717,0.0423,0.214,0.104622,27.595,-432.919425,-432.912439,-432.911494,-432.950438,9
28148,c1[nH]c2c(n1)[nH]c(n2)O,1.4866,65.6,-0.1857,0.0262,0.2119,0.093431,25.974,-448.976077,-448.969433,-448.968489,-449.006857,9
28149,C1C=Cc2c1nc(o2)O,2.4753,70.67,-0.1935,-0.0162,0.1773,0.102574,26.459,-436.717502,-436.710736,-436.709792,-436.748512,9
28150,CC1=Cc2cc[nH]c2C1,2.0913,87.33,-0.1742,0.0141,0.1884,0.149979,30.336,-364.861843,-364.854176,-364.853231,-364.89364,9
28151,CC1=Cc2c([nH]cn2)C1,3.8593,82.61,-0.1855,0.005,0.1905,0.138651,28.952,-380.918918,-380.911472,-380.910528,-380.950619,9
28152,CC1=Cc2ccoc2C1,0.7522,82.24,-0.1903,-0.0014,0.1889,0.13741,28.933,-384.727828,-384.720427,-384.719482,-384.759498,9
28153,CC1=Cc2c(ocn2)C1,2.3183,77.72,-0.2028,-0.0118,0.191,0.125983,27.71,-400.785241,-400.778012,-400.777068,-400.816844,9
28154,Cc1cc2c([nH]1)CC=C2,2.1964,87.49,-0.1741,0.014,0.1881,0.149842,30.371,-364.862185,-364.854428,-364.853484,-364.894234,9
28155,Cc1cc2c(o1)CC=C2,0.1704,82.65,-0.1893,-0.0011,0.1882,0.137263,28.983,-384.730739,-384.723284,-384.72234,-384.762538,9
28156,Cc1cc2ccoc2[nH]1,1.6019,78.61,-0.184,0.0338,0.2178,0.126299,28.936,-400.791118,-400.783613,-400.782669,-400.822888,9
28157,Cc1cc2c([nH]1)ocn2,3.4665,74.37,-0.196,0.0145,0.2105,0.114821,27.689,-416.846812,-416.839476,-416.838532,-416.878551,9
28158,Cc1cc2cc[nH]c2[nH]1,3.2467,83.35,-0.1693,0.0505,0.2198,0.138028,31.037,-380.921301,-380.913048,-380.912104,-380.953874,9
28159,Cc1cc2cc[nH]c2o1,1.2307,78.89,-0.1832,0.0347,0.2179,0.126336,28.924,-400.79359,-400.786118,-400.785174,-400.825276,9
28160,Cc1cc2c([nH]1)[nH]cn2,5.0885,79.01,-0.18,0.0364,0.2164,0.126866,29.479,-396.977191,-396.969302,-396.968357,-397.009489,9
28161,Cc1cc2c(o1)[nH]cn2,2.9775,74.6,-0.195,0.0216,0.2166,0.115029,27.442,-416.84725,-416.840071,-416.839127,-416.878757,9
28162,Cc1cc2ccoc2o1,1.2829,74.19,-0.1993,0.0206,0.2199,0.114147,27.145,-420.660546,-420.653498,-420.652554,-420.691975,9
28163,Cc1cc2c(o1)ocn2,1.5604,70.01,-0.2124,0.0016,0.214,0.102624,25.928,-436.713988,-436.707122,-436.706177,-436.745334,9
28164,Cc1[nH]c2c(n1)C=CC2,3.6849,82.77,-0.1853,0.0056,0.1908,0.138332,29.144,-380.921897,-380.914305,-380.913361,-380.954064,9
28165,Cc1nc2c(o1)CC=C2,1.6848,78.06,-0.2021,-0.0103,0.1917,0.125727,27.876,-400.79054,-400.783207,-400.782263,-400.822441,9
28166,Cc1[nH]c2c(n1)cco2,2.8285,74.25,-0.1962,0.0217,0.218,0.114828,27.618,-416.847456,-416.840188,-416.839243,-416.8792,9
28167,Cc1[nH]c2c(n1)cc[nH]2,4.906,78.93,-0.1803,0.0374,0.2177,0.126733,29.643,-396.979801,-396.971884,-396.970939,-397.012151,9
28168,Cc1nc2cc[nH]c2o1,2.9772,74.53,-0.1956,0.018,0.2136,0.114736,27.822,-416.851734,-416.844385,-416.843441,-416.883496,9
28169,Cc1[nH]c2c(n1)nc[nH]2,6.7607,74.61,-0.1934,0.0239,0.2173,0.115516,28.09,-413.035567,-413.028001,-413.027057,-413.067672,9
28170,Cc1nc2ccoc2o1,0.518,69.89,-0.2131,0.0044,0.2175,0.1025,26.068,-436.716508,-436.709598,-436.708654,-436.747953,9
28171,Cc1nc2c(o1)ocn2,2.5093,65.76,-0.2289,-0.0115,0.2173,0.090852,24.928,-452.769527,-452.762769,-452.761824,-452.800956,9
28172,c1c2c([nH]c1N)CC=C2,1.4505,82.94,-0.1739,0.0145,0.1884,0.138852,29.996,-380.90697,-380.899216,-380.898272,-380.939736,9
28173,c1c2c(oc1N)CC=C2,1.5115,78.83,-0.1711,0.0028,0.1739,0.126325,28.9,-400.77616,-400.768795,-400.767851,-400.807775,9
28174,c1coc2c1cc([nH]2)N,1.7137,74.38,-0.1771,0.0362,0.2133,0.115455,28.568,-416.835596,-416.828236,-416.827292,-416.867239,9
28175,c1c2c([nH]c1N)ocn2,3.1443,70.29,-0.188,0.0166,0.2046,0.104018,27.278,-432.891531,-432.884369,-432.883425,-432.923108,9
28176,c1c[nH]c2c1cc(o2)N,2.2889,74.63,-0.184,0.0333,0.2173,0.115297,28.669,-416.839001,-416.831643,-416.830699,-416.870581,9
28177,c1c2c([nH]cn2)[nH]c1N,4.2315,74.9,-0.1724,0.0398,0.2122,0.116585,28.657,-413.021913,-413.014563,-413.013619,-413.05337,9
28178,c1c2c([nH]cn2)oc1N,4.0029,70.46,-0.1961,0.0203,0.2164,0.103933,27.237,-432.892816,-432.885728,-432.884784,-432.924271,9
28179,c1coc2c1cc(o2)N,0.435,70.04,-0.2002,0.0196,0.2198,0.103053,26.929,-436.706223,-436.699271,-436.698327,-436.73757,9
28180,c1c2c(ocn2)oc1N,2.1089,66.0,-0.2136,0.0016,0.2152,0.091472,25.767,-452.759878,-452.753091,-452.752147,-452.791181,9
28181,C1C=Cc2c1oc(n2)N,2.0032,74.0,-0.1854,-0.0052,0.1802,0.115188,27.612,-416.841146,-416.834132,-416.833188,-416.87236,9
28182,c1coc2c1nc([nH]2)N,2.6757,70.21,-0.1845,0.0301,0.2146,0.104287,27.212,-432.896281,-432.889309,-432.888365,-432.927397,9
28183,c1c[nH]c2c1nc(o2)N,3.0258,70.24,-0.1799,0.0412,0.2211,0.104132,27.573,-432.901327,-432.894213,-432.893268,-432.932639,9
28184,c1[nH]c2c(n1)nc([nH]2)N,6.0685,70.51,-0.1834,0.0325,0.2159,0.105427,27.225,-429.084646,-429.077672,-429.076728,-429.115705,9
28185,c1[nH]c2c(n1)nc(o2)N,4.8666,66.12,-0.1913,0.0265,0.2178,0.092742,26.156,-448.955185,-448.948352,-448.947408,-448.986321,9
28186,c1coc2c1nc(o2)N,1.573,65.79,-0.1952,0.022,0.2172,0.091896,25.856,-452.766531,-452.759874,-452.758929,-452.797458,9
28187,c1nc2c(o1)oc(n2)N,3.2546,61.82,-0.2076,-0.0006,0.2071,0.080244,24.731,-468.819881,-468.813376,-468.812432,-468.850762,9
28188,c1c2c([nH]c1O)CC=C2,1.2998,78.16,-0.1659,0.0136,0.1795,0.126231,29.467,-400.785119,-400.777628,-400.776684,-400.816732,9
28189,c1coc2c1cc([nH]2)O,1.4013,69.3,-0.1748,0.0382,0.213,0.102515,28.102,-436.71346,-436.706062,-436.705118,-436.745222,9
28190,c1c2c([nH]c1O)ocn2,2.7179,65.29,-0.1857,0.0173,0.203,0.090923,26.835,-452.76925,-452.761917,-452.760973,-452.801848,9
28191,c1c[nH]c2c1cc([nH]2)O,2.0646,73.81,-0.162,0.0591,0.2211,0.11488,29.736,-416.843583,-416.835904,-416.83496,-416.875282,9
28192,c1c2c([nH]cn2)[nH]c1O,3.827,69.72,-0.1726,0.0415,0.2142,0.103773,28.072,-432.899583,-432.892302,-432.891358,-432.930976,9
28193,C1C=Cc2c1[nH]c(n2)O,2.422,73.44,-0.1798,0.0038,0.1836,0.115425,27.671,-416.85208,-416.845093,-416.844149,-416.883237,9
28194,c1coc2c1nc([nH]2)O,1.6358,64.94,-0.1903,0.028,0.2183,0.091842,26.163,-452.777447,-452.770678,-452.769734,-452.808504,9
28195,c1c[nH]c2c1nc([nH]2)O,3.6712,69.3,-0.1756,0.0506,0.2262,0.103966,27.987,-432.910028,-432.902734,-432.90179,-432.941582,9
28196,c1[nH]c2c(n1)nc([nH]2)O,5.4483,65.19,-0.1885,0.0318,0.2203,0.092816,26.337,-448.965694,-448.95881,-448.957866,-448.996869,9
28197,Cc1cc2c([nH]1)CCC2,1.7588,88.7,-0.1798,0.05,0.2297,0.173875,31.776,-366.069187,-366.060938,-366.059994,-366.101925,9
28198,Cc1cc2c(o1)CCC2,0.4132,84.35,-0.1955,0.0283,0.2238,0.161439,30.356,-385.939454,-385.93149,-385.930546,-385.972019,9
28199,Cc1cc2c([nH]1)CCN2,1.8641,85.37,-0.1593,0.0486,0.2079,0.16243,31.349,-382.103441,-382.095257,-382.094313,-382.136136,9
28200,Cc1cc2c(o1)CCN2,1.094,81.1,-0.1741,0.0273,0.2015,0.150104,29.811,-401.972937,-401.965129,-401.964185,-402.005246,9
28201,Cc1cc2c([nH]1)CCO2,2.87,81.12,-0.1697,0.0427,0.2124,0.149612,30.543,-401.979628,-401.971467,-401.970523,-402.01253,9
28202,Cc1cc2c(o1)CCO2,0.7445,76.93,-0.1843,0.0217,0.206,0.137216,29.035,-421.847936,-421.840108,-421.839163,-421.880583,9
28203,Cc1cc2c([nH]1)COC2,2.9922,80.94,-0.1908,0.0413,0.2321,0.14961,30.267,-401.980557,-401.972382,-401.971438,-402.013547,9
28204,Cc1cc2c(o1)COC2,1.9194,76.81,-0.2069,0.018,0.225,0.137166,28.831,-421.848838,-421.84101,-421.840066,-421.881456,9
28205,Cc1cc2c([nH]1)OCC2,0.5737,80.75,-0.164,0.0603,0.2243,0.149652,30.609,-401.981405,-401.973246,-401.972302,-402.014178,9
28206,Cc1cc2c([nH]1)OCO2,2.0527,73.42,-0.1658,0.041,0.2067,0.125536,29.198,-437.887005,-437.87922,-437.878276,-437.919197,9
28207,Cc1cc2c([nH]1)NCC2,1.4893,85.13,-0.1636,0.0546,0.2182,0.162461,31.319,-382.104256,-382.096098,-382.095154,-382.136824,9
28208,Cc1cc2c(o1)NCC2,1.1974,81.43,-0.1686,0.0394,0.208,0.150142,29.841,-401.975794,-401.967964,-401.967019,-402.008105,9
28209,Cc1cc2c(o1)OCC2,1.7131,76.68,-0.1785,0.0377,0.2162,0.137346,29.018,-421.851791,-421.843945,-421.843001,-421.884526,9
28210,Cc1cc2c(o1)OCO2,0.7872,69.36,-0.178,0.0213,0.1993,0.113013,27.793,-457.753848,-457.746318,-457.745374,-457.785949,9
28211,Cc1nc2c(o1)CCC2,1.4316,79.77,-0.2133,0.0134,0.2267,0.149929,29.265,-402.000702,-401.992834,-401.99189,-402.033457,9
28212,Cc1[nH]c2c(n1)NCC2,3.2925,80.91,-0.1688,0.0353,0.2041,0.151136,30.001,-398.166122,-398.158169,-398.157225,-398.198795,9
28213,Cc1nc2c(o1)CCN2,1.6762,76.64,-0.185,0.0116,0.1966,0.138633,28.664,-418.035414,-418.027729,-418.026785,-418.067832,9
28214,Cc1[nH]c2c(n1)OCC2,4.5131,76.64,-0.1811,0.0284,0.2095,0.138359,29.131,-418.041822,-418.033898,-418.032954,-418.074735,9
28215,Cc1nc2c(o1)CCO2,2.5493,72.47,-0.1972,0.0047,0.202,0.125767,27.848,-437.909788,-437.902073,-437.901129,-437.942635,9
28216,Cc1nc2c(o1)CNC2,1.6367,76.01,-0.2123,0.0088,0.2211,0.138362,28.768,-418.031589,-418.023668,-418.022724,-418.064736,9
28217,Cc1[nH]c2c(n1)COC2,3.9522,76.54,-0.2063,0.0272,0.2334,0.138144,29.043,-418.03952,-418.031544,-418.0306,-418.072505,9
28218,Cc1nc2c(o1)COC2,1.8316,72.46,-0.2244,0.0019,0.2262,0.125637,27.746,-437.907775,-437.900091,-437.899147,-437.94041,9
28219,Cc1[nH]c2c(n1)CCO2,2.188,76.44,-0.178,0.0441,0.2221,0.138112,29.402,-418.039209,-418.031204,-418.03026,-418.07223,9
28220,Cc1[nH]c2c(n1)OCO2,3.4589,69.18,-0.1764,0.0249,0.2012,0.114027,27.964,-453.94481,-453.937207,-453.936263,-453.977002,9
28221,Cc1nc2c(o1)NCC2,2.0416,77.13,-0.1836,0.0221,0.2057,0.138541,28.794,-418.035215,-418.027503,-418.026559,-418.067594,9
28222,Cc1nc2c(o1)OCC2,1.0178,72.48,-0.1939,0.0194,0.2132,0.125621,28.011,-437.909706,-437.901893,-437.900949,-437.94332,9
28223,Cc1nc2c(o1)OCO2,1.2982,65.33,-0.1904,0.0014,0.1918,0.101304,26.774,-473.810839,-473.803409,-473.802465,-473.843029,9
28224,c1c2c([nH]c1N)CCC2,1.3437,84.39,-0.1728,0.0551,0.2278,0.163019,31.445,-382.113792,-382.105656,-382.104712,-382.14641,9
28225,c1c2c(oc1N)CCC2,1.3715,80.81,-0.1727,0.0443,0.217,0.150501,30.267,-401.985192,-401.977321,-401.976376,-402.017554,9
28226,c1c2c([nH]c1N)CCN2,1.0994,81.28,-0.1542,0.0529,0.207,0.151685,30.962,-398.148229,-398.14025,-398.139306,-398.180559,9
28227,c1c2c(oc1N)CCN2,0.8718,77.58,-0.1606,0.0438,0.2044,0.139276,29.65,-418.019259,-418.011641,-418.010697,-418.051152,9
28228,c1c2c([nH]c1N)CCO2,2.2606,77.09,-0.1635,0.046,0.2094,0.138938,30.109,-418.024556,-418.016654,-418.01571,-418.05696,9
28229,c1c2c(oc1N)CCO2,1.617,73.44,-0.1682,0.0384,0.2065,0.12642,28.883,-437.894214,-437.886607,-437.885663,-437.926307,9
28230,c1c2c([nH]c1N)COC2,2.9443,76.67,-0.1854,0.046,0.2313,0.138705,29.932,-418.025291,-418.017206,-418.016262,-418.058272,9
28231,c1c2c(oc1N)COC2,2.9658,73.29,-0.1841,0.0342,0.2183,0.126221,28.756,-437.894615,-437.886889,-437.885944,-437.927003,9
28232,c1c2c([nH]c1N)OCC2,0.7591,76.01,-0.1648,0.0607,0.2255,0.138754,30.254,-418.025619,-418.017556,-418.016612,-418.058429,9
28233,c1c2c([nH]c1N)OCO2,1.9605,69.46,-0.1613,0.0384,0.1997,0.114829,28.71,-453.931645,-453.924082,-453.923138,-453.963621,9
28234,c1c2c(oc1N)NCC2,1.5815,77.22,-0.1694,0.0382,0.2076,0.139179,29.573,-418.021222,-418.013564,-418.01262,-418.053253,9
28235,c1c2c(oc1N)OCC2,0.8599,72.56,-0.1796,0.036,0.2157,0.12634,28.764,-437.897463,-437.889768,-437.888824,-437.930038,9
28236,c1c2c(oc1N)OCO2,0.9248,65.49,-0.1783,0.0193,0.1976,0.101972,27.577,-473.79985,-473.792496,-473.791552,-473.83167,9
28237,C1Cc2c(oc(n2)N)C1,1.6508,76.07,-0.1918,0.0351,0.2269,0.139454,28.947,-418.051588,-418.044071,-418.043127,-418.083585,9
28238,C1CNc2c1oc(n2)N,1.0176,72.85,-0.1725,0.034,0.2066,0.128218,28.305,-434.086875,-434.079597,-434.078653,-434.118424,9
28239,C1COc2c1[nH]c(n2)N,4.2016,72.53,-0.1689,0.0424,0.2113,0.12758,28.969,-434.090245,-434.082465,-434.08152,-434.12264,9
28240,C1COc2c1oc(n2)N,2.613,68.7,-0.182,0.0275,0.2095,0.115438,27.489,-453.961206,-453.953965,-453.953021,-453.992908,9
28241,C1c2c(oc(n2)N)CN1,2.6426,72.08,-0.196,0.0306,0.2266,0.127973,28.447,-434.08226,-434.074671,-434.073727,-434.114761,9
28242,C1c2c(oc(n2)N)CO1,2.838,68.72,-0.2031,0.0244,0.2275,0.115117,27.484,-453.958716,-453.951357,-453.950413,-453.990644,9
28243,C1Oc2c(nc([nH]2)N)O1,3.0873,65.27,-0.1695,0.0246,0.1941,0.103766,27.274,-469.993473,-469.986353,-469.985409,-470.024802,9
28244,C1CNc2c1nc(o2)N,2.4014,72.56,-0.1692,0.0425,0.2117,0.127974,28.489,-434.083555,-434.07608,-434.075135,-434.11548,9
28245,C1COc2c1nc(o2)N,0.9832,68.11,-0.1772,0.0407,0.2179,0.115151,27.71,-453.957801,-453.950378,-453.949433,-453.989919,9
28246,C1Oc2c(oc(n2)N)O1,1.7431,61.42,-0.1785,0.0143,0.1928,0.090958,26.338,-489.860334,-489.853356,-489.852412,-489.891622,9
28247,c1c2c([nH]c1O)CCC2,0.8305,79.68,-0.1696,0.0651,0.2347,0.150392,30.789,-401.992381,-401.984454,-401.98351,-402.024567,9
28248,c1c2c([nH]c1O)CCN2,1.1927,76.32,-0.1553,0.0611,0.2164,0.139082,30.227,-418.026701,-418.018947,-418.018003,-418.058613,9
28249,c1c2c([nH]c1O)CCO2,1.6072,72.18,-0.1648,0.0536,0.2185,0.126375,29.331,-437.902772,-437.895118,-437.894174,-437.93472,9
28250,[O-]C1=CC2=C(C[NH2+]C2)O1,13.4634,84.54,-0.1263,-0.0149,0.1114,0.126449,28.215,-437.84818,-437.840845,-437.839901,-437.880144,9
28251,c1c2c([nH]c1O)COC2,2.644,72.13,-0.1806,0.0566,0.2372,0.126054,29.308,-437.903569,-437.895677,-437.894733,-437.936116,9
28252,c1c2c([nH]c1O)OCC2,0.8246,71.28,-0.1556,0.0712,0.2268,0.125961,29.793,-437.902265,-437.894289,-437.893345,-437.934731,9
28253,c1c2c([nH]c1O)OCO2,1.7281,64.7,-0.1645,0.04,0.2045,0.102348,27.802,-473.80871,-473.801452,-473.800508,-473.840167,9
28254,c1c2c([nH]c1O)NCC2,0.9719,75.75,-0.1559,0.0689,0.2248,0.138889,30.388,-418.026153,-418.018249,-418.017305,-418.058318,9
28255,C1Cc2c(nc([nH]2)O)C1,2.04,75.06,-0.1877,0.0554,0.2432,0.139634,29.004,-418.060613,-418.053157,-418.052213,-418.092438,9
28256,C1Cc2c(oc(n2)O)C1,0.8917,71.0,-0.2068,0.0304,0.2372,0.127339,27.426,-437.929191,-437.922035,-437.92109,-437.960962,9
28257,C1CNc2c1[nH]c(n2)O,1.9862,71.71,-0.1666,0.0515,0.2181,0.128389,28.384,-434.096389,-434.089132,-434.088188,-434.12787,9
28258,C1CNc2c1oc(n2)O,1.3916,67.72,-0.1839,0.029,0.2129,0.116081,26.8,-453.964097,-453.957159,-453.956215,-453.99544,9
28259,C1COc2c1[nH]c(n2)O,3.0501,67.5,-0.1779,0.0434,0.2212,0.115688,27.472,-453.971819,-453.964646,-453.963702,-454.00337,9
28260,C1COc2c1oc(n2)O,1.2788,63.59,-0.1945,0.0226,0.2171,0.103269,25.974,-473.838127,-473.831198,-473.830254,-473.869724,9
28261,C1c2c(nc([nH]2)O)CN1,2.4356,71.0,-0.1927,0.0507,0.2434,0.128353,28.387,-434.092168,-434.084718,-434.083774,-434.124168,9
28262,C1c2c(nc([nH]2)O)CO1,2.7951,67.72,-0.1992,0.0455,0.2448,0.115286,27.521,-453.969593,-453.962233,-453.961289,-454.001575,9
28263,C1COc2c1nc([nH]2)O,1.0241,66.95,-0.1719,0.066,0.2379,0.115182,27.989,-453.967603,-453.960167,-453.959223,-453.999632,9
28264,C1Oc2c(nc([nH]2)O)O1,2.0436,60.09,-0.1765,0.0267,0.2031,0.091437,26.078,-489.873222,-489.866403,-489.865459,-489.904313,9
28265,C1CNc2c1nc([nH]2)O,1.8604,71.26,-0.1714,0.0601,0.2315,0.128119,28.611,-434.092802,-434.085412,-434.084468,-434.124497,9
28266,C1CNc2c1nc(o2)O,3.2378,67.57,-0.1817,0.037,0.2186,0.115448,27.34,-453.958511,-453.951277,-453.950333,-453.990253,9
28267,C1COc2c1nc(o2)O,2.1046,63.06,-0.189,0.0372,0.2263,0.102402,26.722,-473.832294,-473.824935,-473.823991,-473.86485,9
28268,C1Oc2c(oc(n2)O)O1,0.3949,56.19,-0.1898,0.0101,0.1999,0.078728,24.918,-509.736156,-509.729482,-509.728538,-509.76728,9
28269,CC1=Cc2cccn2C1,2.2131,90.03,-0.1789,-0.0057,0.1732,0.150109,29.511,-364.868613,-364.861115,-364.860171,-364.900361,9
28270,CC1=Cc2cncn2C1,4.3727,84.6,-0.1969,-0.0166,0.1803,0.139082,28.042,-380.925698,-380.918442,-380.917498,-380.957309,9
28271,CC1=Cc2nccn2C1,4.2232,84.11,-0.1972,-0.0184,0.1788,0.13887,28.194,-380.927713,-380.920423,-380.919479,-380.959349,9
28272,CC1=Cc2c[nH]cc2C1,1.3879,88.73,-0.1816,0.0162,0.1978,0.150123,30.366,-364.865841,-364.858225,-364.857281,-364.897528,9
28273,CC1=Cc2cocc2C1,1.597,83.88,-0.2007,-0.0019,0.1988,0.137828,28.753,-384.733048,-384.725772,-384.724828,-384.764565,9
28274,Cc1[nH]c2c[nH]cc2n1,3.2156,79.91,-0.1781,0.0205,0.1986,0.127267,29.385,-396.982955,-396.97536,-396.974415,-397.014774,9
28275,Cc1nc2c[nH]cc2o1,2.1523,75.43,-0.1982,0.0054,0.2036,0.115231,27.531,-416.855137,-416.84802,-416.847076,-416.88658,9
28276,Cc1[nH]c2cocc2n1,3.6641,75.3,-0.1942,-0.0037,0.1906,0.114842,27.773,-416.847457,-416.840212,-416.839268,-416.879082,9
28277,Cc1nc2cocc2o1,1.4732,70.96,-0.2158,-0.0184,0.1974,0.102762,25.948,-436.718233,-436.711455,-436.710511,-436.749492,9
28278,c1c2c(c[nH]1)oc(n2)N,1.7378,71.4,-0.1866,0.0285,0.2151,0.104675,27.37,-432.908173,-432.901326,-432.900381,-432.939025,9
28279,c1c2c(co1)nc([nH]2)N,4.0189,71.64,-0.19,0.013,0.203,0.104627,27.175,-432.900319,-432.893551,-432.892607,-432.931103,9
28280,c1c2c(co1)oc(n2)N,2.8148,67.31,-0.2042,0.0058,0.21,0.092315,25.731,-452.773141,-452.766699,-452.765755,-452.803725,9
28281,CC1=CN2C3CC3C2=C1,1.5467,84.6,-0.1951,0.0227,0.2178,0.149271,29.33,-364.786129,-364.778724,-364.777779,-364.8179,9
28282,CC1=CN2C3CC3C2=N1,3.046,79.54,-0.2109,0.008,0.2189,0.137791,28.163,-380.846452,-380.839248,-380.838304,-380.878052,9
28283,NC1=CN2C3CC3C2=C1,2.0038,81.03,-0.1767,0.0214,0.1981,0.138532,29.105,-380.831139,-380.824005,-380.823061,-380.862335,9
28284,NC1=CN2C3CC3C2=N1,2.8492,76.17,-0.1851,0.0062,0.1913,0.127203,27.853,-396.895376,-396.888497,-396.887553,-396.92635,9
28285,OC1=CN2C3CC3C2=C1,1.8887,76.29,-0.1879,0.0159,0.2038,0.125947,28.12,-400.708914,-400.70195,-400.701006,-400.740025,9
28286,OC1=CN2C3CC3C2=N1,2.7355,71.45,-0.2,-0.0011,0.1989,0.114944,26.51,-416.77599,-416.769422,-416.768477,-416.80676,9
28287,CC1=Cn2cccc2C1,1.9378,88.09,-0.1947,0.0033,0.198,0.149866,29.695,-364.865753,-364.858271,-364.857327,-364.897416,9
28288,CC1=Cn2ccnc2C1,3.6407,82.49,-0.2075,-0.0089,0.1986,0.138496,28.453,-380.924533,-380.917245,-380.916301,-380.956084,9
28289,Cc1cn2ccnc2o1,4.4358,74.13,-0.2152,0.0088,0.224,0.115021,26.754,-416.853192,-416.846257,-416.845312,-416.884447,9
28290,CC1=Cn2cncc2C1,4.2433,82.82,-0.2124,-0.0095,0.2029,0.138824,28.213,-380.922686,-380.915441,-380.914497,-380.954233,9
28291,c1cn2cc(oc2n1)N,5.0915,70.27,-0.2002,0.0276,0.2277,0.103977,26.791,-432.898142,-432.891263,-432.890319,-432.929248,9
28292,Cc1cc2n(c1)C=CC2,1.2828,87.9,-0.1928,0.0022,0.195,0.149611,29.87,-364.863747,-364.85612,-364.855175,-364.895762,9
28293,Cc1cn2c(n1)CC=C2,2.9316,82.53,-0.2043,-0.0101,0.1942,0.138192,28.67,-380.925274,-380.917867,-380.916923,-380.957095,9
28294,Cc1cn2cc[nH]c2n1,3.1433,78.24,-0.1917,0.0289,0.2205,0.127008,28.771,-396.984695,-396.977247,-396.976302,-397.016394,9
28295,Cc1cn2ccoc2n1,3.8064,73.82,-0.213,0.0059,0.219,0.114818,26.935,-416.850145,-416.843142,-416.842198,-416.881553,9
28296,c1c(cn2c1CC=C2)N,1.338,84.68,-0.1681,0.0058,0.1738,0.13873,29.837,-380.907546,-380.900077,-380.899133,-380.939119,9
28297,c1c(nc2n1C=CC2)N,2.5108,79.35,-0.1768,-0.007,0.1698,0.127425,28.556,-396.97279,-396.965593,-396.964648,-397.004106,9
28298,c1cn2cc(nc2[nH]1)N,2.6276,75.02,-0.1709,0.0361,0.207,0.116273,28.681,-413.032649,-413.025407,-413.024463,-413.063841,9
28299,c1coc2n1cc(n2)N,3.3849,70.84,-0.1845,0.0124,0.1969,0.104012,26.905,-432.898227,-432.891405,-432.890461,-432.929172,9
28300,c1c(cn2c1CC=C2)O,1.6886,79.42,-0.1794,0.0009,0.1803,0.126132,28.884,-400.785415,-400.778128,-400.777184,-400.816861,9
28301,c1c(nc2n1C=CC2)O,2.6939,74.21,-0.1906,-0.0129,0.1777,0.115215,27.218,-416.85369,-416.846869,-416.845925,-416.884678,9
28302,c1cn2cc(nc2[nH]1)O,3.5045,69.87,-0.1833,0.0312,0.2144,0.104085,27.319,-432.91364,-432.906773,-432.905829,-432.94452,9
28303,c1coc2n1cc(n2)O,3.0657,65.69,-0.1993,0.0066,0.2059,0.091817,25.514,-452.778679,-452.772226,-452.771282,-452.809327,9
28304,Cc1cc2n(c1)CC=C2,1.6211,89.46,-0.1813,-0.0083,0.1729,0.149938,29.656,-364.866113,-364.858497,-364.857553,-364.898178,9
28305,Cc1cn2c(n1)C=CC2,3.513,84.06,-0.1969,-0.0212,0.1757,0.138646,28.369,-380.92791,-380.920549,-380.919605,-380.959721,9
28306,c1c(cn2c1C=CC2)N,1.6869,86.01,-0.1652,-0.0065,0.1588,0.139011,29.623,-380.909631,-380.902151,-380.901207,-380.941303,9
28307,c1c(nc2n1CC=C2)N,3.1059,81.04,-0.1739,-0.019,0.1548,0.127864,28.246,-396.975461,-396.968301,-396.967357,-397.006799,9
28308,c1c(cn2c1C=CC2)O,1.6087,81.08,-0.174,-0.0108,0.1632,0.126435,28.682,-400.787819,-400.780542,-400.779597,-400.819307,9
28309,c1c(nc2n1CC=C2)O,3.1035,76.09,-0.1858,-0.0248,0.161,0.115661,26.922,-416.856663,-416.849883,-416.848938,-416.88766,9
28310,Cc1c(cn2c1CC2)N,1.7931,86.08,-0.1708,0.0494,0.2202,0.160753,32.858,-382.071385,-382.062649,-382.061705,-382.104626,9
28311,Cc1c(cn2c1CC2)O,2.0668,81.49,-0.1811,0.0461,0.2271,0.148038,31.993,-401.949411,-401.94073,-401.939786,-401.982837,9
28312,Cc1cn2c(c1C)CC2,1.6905,89.53,-0.1886,0.0597,0.2483,0.171304,33.195,-366.027519,-366.018387,-366.017443,-366.0621,9
28313,Cc1cn2c(c1N)CC2,1.3505,86.23,-0.1694,0.0521,0.2215,0.160767,32.824,-382.070115,-382.061312,-382.060368,-382.103533,9
28314,Cc1cn2c(c1O)CC2,1.394,82.05,-0.1797,0.0506,0.2303,0.148021,32.016,-401.947884,-401.939154,-401.93821,-401.981422,9
28315,c1c(c(c2n1CC2)N)O,3.4015,77.49,-0.1802,0.0395,0.2197,0.138182,30.735,-417.994832,-417.986807,-417.985863,-418.027253,9
28316,c1c(c(c2n1CC2)N)N,1.3328,82.53,-0.1709,0.0471,0.218,0.150254,32.234,-398.114992,-398.106519,-398.105575,-398.147966,9
28317,NC1=CN2CCC2=C1O,1.7266,78.56,-0.1739,0.0364,0.2103,0.137494,31.669,-417.991273,-417.982919,-417.981975,-418.023894,9
28318,c1c(c(c2n1CC2)O)O,2.48,73.83,-0.1837,0.0395,0.2232,0.124958,30.655,-437.870027,-437.861877,-437.860933,-437.902546,9
28319,Cc1cc2n(c1)CCC2,1.9813,88.15,-0.1875,0.0554,0.2429,0.173945,31.153,-366.070941,-366.062852,-366.061908,-366.103593,9
28320,Cc1cn2c(n1)CCC2,3.5031,83.34,-0.2024,0.0441,0.2466,0.162665,29.922,-382.134297,-382.126417,-382.125473,-382.166796,9
28321,Cc1cc2n(c1)CCN2,2.5029,84.66,-0.1659,0.0622,0.2281,0.162456,30.831,-382.107708,-382.099724,-382.09878,-382.140108,9
28322,Cc1cc2n(c1)CCO2,2.7127,80.3,-0.1779,0.0548,0.2328,0.149756,29.868,-401.983269,-401.975379,-401.974435,-402.015735,9
28323,Cc1cn2c(n1)OCC2,4.5448,75.44,-0.1959,0.045,0.2409,0.138611,28.484,-418.048641,-418.040981,-418.040036,-418.080967,9
28324,c1c(cn2c1CCC2)N,1.8405,84.7,-0.1663,0.0574,0.2236,0.163072,31.079,-382.114592,-382.106652,-382.105708,-382.146839,9
28325,c1c(nc2n1CCC2)N,3.0639,80.06,-0.1751,0.0454,0.2204,0.151942,29.744,-398.181825,-398.174162,-398.173218,-398.213821,9
28326,c1c(cn2c1NCC2)N,2.6268,81.06,-0.1538,0.0659,0.2198,0.151565,30.765,-398.15133,-398.14349,-398.142546,-398.18337,9
28327,c1c(cn2c1OCC2)N,2.5017,76.71,-0.1636,0.0586,0.2222,0.138935,29.762,-418.027072,-418.019369,-418.018425,-418.059103,9
28328,c1c(nc2n1CCO2)N,3.978,71.89,-0.1729,0.0493,0.2221,0.127841,28.372,-434.095964,-434.088504,-434.08756,-434.127837,9
28329,c1c(cn2c1CCC2)O,2.1929,79.92,-0.177,0.0524,0.2294,0.150522,30.117,-401.992886,-401.985158,-401.984213,-402.024941,9
28330,c1c(nc2n1CCC2)O,3.3025,75.33,-0.1886,0.039,0.2276,0.139754,28.418,-418.063136,-418.055848,-418.054904,-418.094804,9
28331,c1c(cn2c1NCC2)O,2.7653,76.26,-0.1613,0.0618,0.2231,0.138981,29.836,-418.029573,-418.021903,-418.020959,-418.0615,9
28332,c1c(nc2n1CCN2)O,3.7683,71.56,-0.1731,0.0527,0.2258,0.128302,28.081,-434.102718,-434.09552,-434.094576,-434.134201,9
28333,c1c(cn2c1OCC2)O,2.171,71.96,-0.1719,0.0548,0.2266,0.126296,28.855,-437.905065,-437.897502,-437.896558,-437.937037,9
28334,c1c(nc2n1CCO2)O,3.9011,67.23,-0.1853,0.0447,0.23,0.11564,27.035,-453.976832,-453.969737,-453.968793,-454.008391,9
28335,CC1=CC=C(C)C(=N)O1,3.1198,87.16,-0.2028,-0.0355,0.1673,0.14766,32.445,-402.00436,-401.995767,-401.994823,-402.037395,9
28336,Cc1ccc([nH]c1=O)C,3.9721,85.43,-0.205,-0.0275,0.1775,0.148634,32.251,-402.042954,-402.034355,-402.033411,-402.076069,9
28337,Cc1ccc(oc1=O)C,4.1273,81.7,-0.2226,-0.0466,0.176,0.135392,31.499,-421.908836,-421.900334,-421.89939,-421.941904,9
28338,CC1=CC=C(N)C(=N)O1,2.2473,85.61,-0.1809,-0.0226,0.1583,0.137013,32.244,-418.057239,-418.048944,-418.048,-418.089738,9
28339,Cc1ccc(c(=O)[nH]1)N,3.0471,83.89,-0.1815,-0.015,0.1665,0.13811,31.954,-418.095503,-418.087278,-418.086334,-418.127929,9
28340,Cc1ccc(c(=O)o1)N,3.6924,80.17,-0.1955,-0.035,0.1605,0.124843,31.212,-437.960474,-437.952318,-437.951374,-437.992913,9
28341,Cc1ccc([nH]c1=O)N,4.9872,82.68,-0.1908,-0.0153,0.1755,0.137716,32.194,-418.093019,-418.084614,-418.083669,-418.125712,9
28342,CC1=CC=C(N)OC1=N,4.2285,85.05,-0.1845,-0.0209,0.1637,0.136762,32.423,-418.057413,-418.049011,-418.048067,-418.090055,9
28343,Cc1ccc(oc1=O)N,4.8398,79.75,-0.1991,-0.0313,0.1678,0.124487,31.561,-437.9639,-437.95558,-437.954636,-437.996566,9
28344,CC1=CC=C(O)C(=N)O1,2.8732,79.92,-0.1979,-0.0328,0.1651,0.125005,30.391,-437.938445,-437.930571,-437.929627,-437.970656,9
28345,Cc1ccc(c(=O)o1)O,3.4444,74.47,-0.2148,-0.0464,0.1684,0.112852,29.384,-457.840191,-457.83245,-457.831505,-457.872358,9
28346,Cc1ccc([nH]c1=O)O,3.0975,77.48,-0.2,-0.0212,0.1788,0.124643,31.372,-437.96788,-437.959374,-437.958429,-438.001087,9
28347,CC1=CC=C(O)OC1=N,2.0175,79.38,-0.1973,-0.0298,0.1675,0.124447,31.011,-437.935809,-437.927704,-437.92676,-437.968271,9
28348,Cc1ccc(oc1=O)O,2.711,74.13,-0.2144,-0.0421,0.1723,0.112296,29.953,-457.842171,-457.834207,-457.833262,-457.874626,9
28349,CC1=CN=C(C)C(=N)O1,2.6865,83.32,-0.22,-0.0553,0.1647,0.13558,31.638,-418.050554,-418.04204,-418.041096,-418.083657,9
28350,Cc1cnc(c(=O)[nH]1)C,3.8493,82.03,-0.2187,-0.0472,0.1715,0.136574,31.444,-418.088016,-418.079526,-418.078582,-418.121099,9
28351,Cc1cnc(c(=O)o1)C,2.908,78.21,-0.2387,-0.0684,0.1703,0.12333,30.686,-437.952657,-437.944272,-437.943328,-437.985694,9
28352,CC1=CN=C(N)C(=N)O1,0.9013,80.72,-0.1966,-0.0352,0.1614,0.125144,31.523,-434.113968,-434.10564,-434.104696,-434.14663,9
28353,Cc1cnc(c(=O)[nH]1)N,2.0823,79.57,-0.194,-0.0273,0.1667,0.126257,31.268,-434.150281,-434.142091,-434.141147,-434.182699,9
28354,Cc1cnc(c(=O)o1)N,1.7919,75.64,-0.2101,-0.0491,0.1609,0.112953,30.548,-454.014813,-454.006648,-454.005703,-454.047337,9
28355,Cc1cnc([nH]c1=O)N,3.6719,77.09,-0.2149,-0.0218,0.1931,0.12647,30.93,-434.158195,-434.150016,-434.149072,-434.190752,9
28356,CC1=CN=C(N)OC1=N,3.1312,78.99,-0.2075,-0.0268,0.1807,0.125519,31.26,-434.125158,-434.116923,-434.115979,-434.157713,9
28357,Cc1cnc(oc1=O)N,3.2552,73.7,-0.2233,-0.0382,0.1851,0.113093,30.496,-454.030583,-454.022333,-454.021389,-454.063285,9
28358,CC1=CN=C(O)C(=N)N1,2.5978,79.45,-0.1931,-0.0314,0.1617,0.12641,30.595,-434.122502,-434.11455,-434.113605,-434.154836,9
28359,CC1=CN=C(O)C(=N)O1,3.0234,75.67,-0.2143,-0.0479,0.1663,0.113067,29.625,-453.984941,-453.977082,-453.976138,-454.017386,9
28360,Cc1cnc(c(=O)o1)O,3.8403,70.49,-0.2309,-0.0622,0.1687,0.100873,28.676,-473.886452,-473.87875,-473.877805,-473.918758,9
28361,CC1=CN=C(O)NC1=N,2.5887,77.23,-0.2078,-0.0186,0.1893,0.12658,30.327,-434.132955,-434.125068,-434.124124,-434.165189,9
28362,Cc1cnc([nH]c1=O)O,2.7146,71.71,-0.2285,-0.0294,0.1991,0.114472,29.189,-454.040519,-454.032751,-454.031807,-454.072816,9
28363,CC1=CN=C(O)OC1=N,2.0095,73.57,-0.2235,-0.0378,0.1857,0.113626,29.291,-454.002301,-453.994524,-453.993579,-454.034599,9
28364,Cc1cnc(oc1=O)O,0.667,68.29,-0.2438,-0.0532,0.1906,0.101103,28.575,-473.903594,-473.895848,-473.894904,-473.935961,9
28365,CC1=NC=C(C)C(=N)O1,1.525,81.58,-0.2264,-0.045,0.1814,0.135971,31.468,-418.064961,-418.05643,-418.055485,-418.09812,9
28366,Cc1cnc([nH]c1=O)C,2.4051,79.96,-0.2307,-0.0366,0.1941,0.13698,31.181,-418.101025,-418.092502,-418.091558,-418.134317,9
28367,Cc1cnc(oc1=O)C,2.2418,76.2,-0.2488,-0.0568,0.192,0.12369,30.534,-437.968408,-437.959961,-437.959017,-438.001624,9
28368,CC1=NC=C(N)C(=N)O1,0.8421,80.42,-0.1984,-0.0322,0.1662,0.125279,31.302,-434.116542,-434.108323,-434.107379,-434.149113,9
28369,Cc1[nH]c(=O)c(cn1)N,1.5059,78.8,-0.199,-0.0243,0.1747,0.126402,30.935,-434.152073,-434.143937,-434.142993,-434.18459,9
28370,Cc1ncc(c(=O)o1)N,2.1184,75.06,-0.2132,-0.0453,0.1679,0.113048,30.313,-454.018785,-454.010688,-454.009744,-454.051327,9
28371,Cc1c(=O)[nH]c(cn1)N,4.9928,79.73,-0.2034,-0.0372,0.1662,0.125594,31.359,-434.137436,-434.129136,-434.128192,-434.170133,9
28372,CC1=NC=C(N)OC1=N,4.1825,81.92,-0.1986,-0.0428,0.1558,0.124638,31.595,-434.102561,-434.094242,-434.093298,-434.135274,9
28373,Cc1c(=O)oc(cn1)N,4.2729,77.07,-0.2115,-0.055,0.1565,0.112301,30.768,-454.006724,-453.998514,-453.99757,-454.039369,9
28374,CC1=NC=C(O)C(=N)N1,1.6015,78.19,-0.2,-0.0232,0.1768,0.126108,30.815,-434.120982,-434.112852,-434.111908,-434.153592,9
28375,CC1=NC=C(O)C(=N)O1,2.1405,74.99,-0.2164,-0.0402,0.1762,0.112647,30.048,-453.984434,-453.976401,-453.975457,-454.017033,9
28376,Cc1ncc(c(=O)o1)O,1.6948,69.48,-0.2359,-0.0573,0.1786,0.100982,28.557,-473.896749,-473.889044,-473.8881,-473.929046,9
28377,CC1=NC=C(O)NC1=N,4.22,79.5,-0.1961,-0.0307,0.1653,0.125214,31.304,-434.10877,-434.100621,-434.099677,-434.141225,9
28378,CC1=NC=C(O)OC1=N,2.6972,76.1,-0.2126,-0.0521,0.1605,0.112188,30.284,-453.979793,-453.971728,-453.970783,-454.012354,9
28379,Cc1c(=O)oc(cn1)O,1.9539,71.28,-0.2284,-0.0663,0.1621,0.100015,29.225,-473.88369,-473.875799,-473.874855,-473.916175,9
28380,NC1=CC=C(N)C(=N)O1,2.9782,82.73,-0.1659,-0.0145,0.1513,0.126107,32.112,-434.106243,-434.098076,-434.097132,-434.138492,9
28381,c1cc([nH]c(=O)c1N)N,4.293,80.46,-0.1712,-0.0093,0.1619,0.127239,31.73,-434.142427,-434.134385,-434.133441,-434.174489,9
28382,c1cc(oc(=O)c1N)N,3.9688,77.53,-0.178,-0.027,0.151,0.113904,31.147,-454.01111,-454.003078,-454.002134,-454.04327,9
28383,NC1=CC=C([O-])C(=[NH2+])N1,5.9511,82.1,-0.1652,-0.0184,0.1468,0.126429,31.707,-434.111874,-434.103666,-434.102722,-434.14437,9
28384,NC1=CC=C(O)C(=N)O1,4.1387,77.42,-0.1792,-0.0225,0.1568,0.113976,30.502,-453.987986,-453.980222,-453.979278,-454.019918,9
28385,c1cc(oc(=O)c1O)N,4.4438,72.21,-0.1922,-0.0353,0.1568,0.101771,29.593,-473.891499,-473.88387,-473.882926,-473.923336,9
28386,c1cc([nH]c(=O)c1N)O,2.0577,75.24,-0.1817,-0.0169,0.1648,0.114108,31.002,-454.017707,-454.00966,-454.008715,-454.049984,9
28387,NC1=CC=C(O)OC1=N,1.3504,77.1,-0.1757,-0.0216,0.154,0.113588,30.985,-453.985096,-453.977154,-453.97621,-454.017191,9
28388,c1cc(oc(=O)c1N)O,2.4292,71.91,-0.1895,-0.0355,0.154,0.101533,29.827,-473.889907,-473.882172,-473.881228,-473.921859,9
28389,NC1=CN=C(N)C(=N)O1,2.6834,78.42,-0.1799,-0.0304,0.1495,0.114381,31.171,-450.160936,-450.152918,-450.151973,-450.193129,9
28390,c1c([nH]c(=O)c(n1)N)N,3.2985,76.36,-0.1839,-0.0242,0.1598,0.115384,30.942,-450.196057,-450.188108,-450.187164,-450.228097,9
28391,c1c(oc(=O)c(n1)N)N,2.9953,73.82,-0.19,-0.0445,0.1456,0.102102,30.278,-470.063015,-470.05514,-470.054196,-470.095092,9
28392,NC1=CN=C(O)C(=N)N1,3.499,76.5,-0.1835,-0.0247,0.1588,0.115463,30.466,-450.169806,-450.162041,-450.161097,-450.20177,9
28393,NC1=CN=C(O)C(=N)O1,4.1852,73.58,-0.1937,-0.0391,0.1545,0.102005,29.656,-470.034083,-470.026365,-470.02542,-470.066229,9
28394,c1c(oc(=O)c(n1)O)N,4.7349,68.81,-0.2052,-0.0532,0.152,0.089733,28.82,-489.937097,-489.92953,-489.928586,-489.969064,9
28395,NC1=CN=C(O)OC1=N,1.6614,71.47,-0.1955,-0.0293,0.1662,0.102872,29.189,-470.050653,-470.04314,-470.042196,-470.08245,9
28396,c1c(c(=O)oc(n1)O)N,1.1914,66.28,-0.2102,-0.0466,0.1637,0.09028,28.483,-489.950435,-489.94294,-489.941996,-489.982273,9
28397,NC1=NC=C(N)C(=N)O1,1.8645,76.9,-0.1834,-0.0215,0.1619,0.114875,30.921,-450.17248,-450.164556,-450.163612,-450.20454,9
28398,c1c(c(=O)[nH]c(n1)N)N,3.0507,75.16,-0.1875,-0.0169,0.1706,0.115887,30.554,-450.205918,-450.198082,-450.197137,-450.237855,9
28399,c1c(c(=O)oc(n1)N)N,2.3296,71.69,-0.1957,-0.035,0.1607,0.102565,30.031,-470.076295,-470.068447,-470.067502,-470.108352,9
28400,NC1=NC=C(O)C(=N)O1,3.3121,71.94,-0.1981,-0.0258,0.1722,0.102051,29.936,-470.042082,-470.034298,-470.033354,-470.074155,9
28401,NC1=[NH+]C=C([O-])C(=O)O1,10.3493,71.7,-0.1755,-0.0293,0.1461,0.088424,30.079,-489.90663,-489.898524,-489.89758,-489.939316,9
28402,NC1=NC=C(O)NC1=N,2.7168,76.35,-0.1757,-0.0145,0.1612,0.114759,31.238,-450.169012,-450.161091,-450.160147,-450.200971,9
28403,NC1=NC=C(O)OC1=N,1.8222,72.88,-0.1895,-0.0376,0.1519,0.101582,30.291,-470.038918,-470.030955,-470.03001,-470.071225,9
28404,c1c(oc(=O)c(n1)N)O,0.7854,68.18,-0.202,-0.053,0.149,0.089508,29.19,-489.940986,-489.933293,-489.932349,-489.972973,9
28405,OC1=CC=C(O)C(=N)O1,2.537,72.03,-0.1904,-0.0304,0.16,0.101454,29.331,-473.866269,-473.858725,-473.857781,-473.898069,9
28406,c1cc(oc(=O)c1O)O,2.2589,66.8,-0.2058,-0.0449,0.1609,0.089413,28.203,-493.769629,-493.762296,-493.761352,-493.80128,9
28407,OC1=CN=C(O)C(=N)N1,3.3143,71.19,-0.1904,-0.0275,0.1629,0.102934,29.395,-470.048723,-470.041202,-470.040258,-470.080509,9
28408,OC1=CN=C(O)C(=N)O1,2.3655,68.17,-0.2059,-0.0473,0.1586,0.089413,28.537,-489.911729,-489.904191,-489.903247,-489.943792,9
28409,c1c(oc(=O)c(n1)O)O,2.5293,63.36,-0.2202,-0.0631,0.1571,0.077323,27.472,-509.814604,-509.807313,-509.806368,-509.8464,9
28410,OC1=NC=C(O)C(=N)O1,3.0038,66.7,-0.2125,-0.0352,0.1774,0.090121,28.068,-489.919514,-489.912162,-489.911218,-489.951326,9
28411,Cc1cc(ccc1N)N,2.1043,89.71,-0.1699,0.0145,0.1844,0.161139,34.837,-382.143422,-382.134554,-382.13361,-382.176201,9
28412,Cc1cc(ccc1O)N,2.0645,84.71,-0.1803,0.0086,0.189,0.148446,33.923,-402.022468,-402.013709,-402.012765,-402.055261,9
28413,Cc1cc(cnc1C)N,2.7601,88.75,-0.2019,-0.0055,0.1964,0.160273,34.016,-382.145587,-382.136703,-382.135759,-382.178638,9
28414,Cc1cc(cnc1O)N,2.2173,81.02,-0.1926,-0.0108,0.1819,0.137508,32.248,-418.084606,-418.0762,-418.075255,-418.117274,9
28415,Cc1cc(ccc1N)O,1.8846,84.6,-0.1816,0.0089,0.1906,0.148693,33.68,-402.02252,-402.013951,-402.013007,-402.055048,9
28416,Cc1cc(ccc1O)O,2.7891,79.71,-0.1944,0.0026,0.1969,0.136046,32.698,-421.901157,-421.8927,-421.891756,-421.933715,9
28417,Cc1cc(cnc1C)O,3.3002,83.52,-0.2194,-0.0127,0.2067,0.147836,32.76,-402.022814,-402.014192,-402.013248,-402.055712,9
28418,Cc1cc(cnc1N)O,3.1478,80.91,-0.1924,-0.01,0.1824,0.137264,32.489,-418.078441,-418.070064,-418.06912,-418.11088,9
28419,Cc1cc(cnc1O)O,2.1824,76.16,-0.2068,-0.0174,0.1894,0.125016,31.087,-437.962171,-437.954022,-437.953078,-437.994657,9
28420,Cc1cc(ncc1N)O,2.5997,80.34,-0.1951,-0.0112,0.184,0.137726,32.034,-418.084555,-418.076324,-418.07538,-418.1169,9
28421,Cc1cc(ncc1O)O,2.5793,75.65,-0.2079,-0.0179,0.19,0.124976,31.139,-437.961939,-437.95379,-437.952846,-437.994343,9
28422,Cc1ccc(c(c1)C)C,0.3279,95.15,-0.222,0.0105,0.2325,0.182515,35.205,-350.044901,-350.035433,-350.034489,-350.079764,9
28423,Cc1ccc(nc1C)C,1.5936,91.06,-0.2323,-0.0103,0.222,0.170683,34.308,-366.098595,-366.08928,-366.088336,-366.132837,9
28424,Cc1ccc(c(c1)N)C,1.4985,92.58,-0.1939,0.0146,0.2085,0.171792,35.041,-366.096298,-366.087092,-366.086148,-366.130523,9
28425,Cc1ccc(c(c1)O)C,1.2836,87.77,-0.2106,0.0079,0.2185,0.159171,33.966,-385.97495,-385.965868,-385.964924,-386.009336,9
28426,Cc1ccc(nc1O)C,0.8222,84.04,-0.2206,-0.0121,0.2086,0.148236,32.351,-402.04054,-402.031864,-402.030919,-402.07402,9
28427,Cc1ccc(c(c1)C)N,1.443,92.74,-0.1908,0.0133,0.2041,0.171826,35.006,-366.095588,-366.086386,-366.085442,-366.129709,9
28428,Cc1ccc(c(n1)C)N,2.5761,89.0,-0.201,-0.0067,0.1943,0.160025,34.096,-382.148737,-382.139724,-382.138779,-382.182405,9
28429,Cc1ccc(c(c1)N)N,1.1326,89.59,-0.1826,0.0188,0.2015,0.161561,34.214,-382.146301,-382.137468,-382.136523,-382.179825,9
28430,Cc1ccc(c(c1)O)N,1.3727,85.47,-0.1843,0.0143,0.1987,0.148514,33.806,-402.024624,-402.01581,-402.014866,-402.058242,9
28431,Cc1ccc(c(n1)O)N,1.5093,81.9,-0.1935,-0.0048,0.1887,0.137481,32.282,-418.089192,-418.080807,-418.079863,-418.121986,9
28432,Cc1ccc(cc1C)N,1.3335,92.63,-0.1904,0.0138,0.2043,0.171994,35.023,-366.095006,-366.085993,-366.085049,-366.128079,9
28433,Cc1ccc(cc1N)N,1.1192,89.8,-0.1811,0.0233,0.2045,0.161288,34.853,-382.146577,-382.137815,-382.136871,-382.179169,9
28434,Cc1ccc(cc1O)N,1.1855,85.16,-0.1906,0.0177,0.2083,0.148678,33.782,-402.02561,-402.016993,-402.016049,-402.058202,9
28435,Cc1ccc(nc1O)N,1.8345,81.53,-0.1959,0.0007,0.1966,0.137791,32.116,-418.096716,-418.088429,-418.087485,-418.12928,9
28436,Cc1ccc(c(c1)C)O,1.543,87.62,-0.2066,0.0066,0.2132,0.159184,33.952,-385.974244,-385.965152,-385.964208,-386.00875,9
28437,Cc1ccc(c(n1)C)O,0.8008,83.79,-0.2185,-0.014,0.2045,0.147438,32.985,-402.026958,-402.018082,-402.017137,-402.060732,9
28438,Cc1ccc(c(c1)N)O,1.2427,85.12,-0.186,0.0148,0.2007,0.148453,33.863,-402.024743,-402.015898,-402.014954,-402.058658,9
28439,Cc1ccc(c(c1)O)O,2.1632,80.07,-0.202,0.0085,0.2105,0.135981,32.614,-421.904389,-421.895728,-421.894784,-421.938341,9
28440,Cc1ccc(c(n1)O)O,0.6705,76.42,-0.2109,-0.0122,0.1987,0.125111,30.993,-437.967923,-437.959813,-437.958869,-438.000519,9
28441,Cc1ccc(cc1C)O,1.0049,87.38,-0.2077,0.0074,0.2151,0.159608,33.74,-385.973638,-385.964923,-385.963979,-386.006501,9
28442,Cc1ccc(cc1N)O,1.1663,84.66,-0.1924,0.0176,0.21,0.148869,33.622,-402.025589,-402.017114,-402.01617,-402.057978,9
28443,Cc1ccc(cc1O)O,1.4675,79.9,-0.2049,0.011,0.2159,0.136306,32.469,-421.904004,-421.895669,-421.894725,-421.936427,9
28444,Cc1ccc(nc1C)O,1.4964,83.35,-0.2188,-0.0124,0.2064,0.148226,32.344,-402.038,-402.029464,-402.02852,-402.071006,9
28445,Cc1ccc(nc1N)O,2.3133,80.89,-0.198,0.0001,0.1981,0.137983,31.963,-418.096147,-418.088032,-418.087088,-418.128331,9
28446,Cc1ccc(nc1O)O,0.4996,76.21,-0.2118,-0.0085,0.2033,0.125713,30.478,-437.978271,-437.970347,-437.969403,-438.010626,9
28447,Cc1cc(c(nc1)C)C,2.1275,91.02,-0.2336,-0.0112,0.2223,0.170951,34.165,-366.096157,-366.086889,-366.085944,-366.130345,9
28448,Cc1cnc(c(n1)C)C,0.5809,87.39,-0.2355,-0.0347,0.2008,0.158725,33.451,-382.146857,-382.137652,-382.136708,-382.18103,9
28449,Cc1cc(c(nc1)C)N,2.9641,88.84,-0.2046,-0.007,0.1975,0.1602,34.014,-382.147153,-382.138161,-382.137216,-382.180739,9
28450,Cc1cnc(c(n1)N)C,1.8956,85.43,-0.2137,-0.0265,0.1873,0.1484,33.091,-398.205188,-398.196398,-398.195454,-398.238487,9
28451,Cc1cc(c(nc1)C)O,1.092,83.95,-0.2225,-0.0143,0.2082,0.147641,32.874,-402.025356,-402.016513,-402.015569,-402.058954,9
28452,Cc1cnc(c(n1)O)C,1.412,80.76,-0.2321,-0.0357,0.1964,0.136218,31.499,-418.087069,-418.078541,-418.077596,-418.120352,9
28453,Cc1cc(ncc1C)C,2.3341,90.73,-0.2368,-0.0129,0.224,0.170876,34.189,-366.097293,-366.087962,-366.087018,-366.131758,9
28454,Cc1cc(c(cn1)C)O,2.4545,83.28,-0.2377,-0.0017,0.236,0.147908,32.669,-402.028643,-402.019857,-402.018913,-402.062284,9
28455,Cc1cnc(nc1C)C,2.2685,86.12,-0.2361,-0.0254,0.2107,0.158839,33.375,-382.15312,-382.143806,-382.142862,-382.188352,9
28456,Cc1cnc(nc1N)C,3.3107,83.59,-0.2268,-0.011,0.2158,0.148682,33.019,-398.214609,-398.205723,-398.204779,-398.248421,9
28457,Cc1cnc(nc1O)C,1.3077,79.09,-0.2465,-0.0217,0.2248,0.136547,31.283,-418.096299,-418.087683,-418.086739,-418.130283,9
28458,Cc1cnc(c(n1)C)N,1.655,85.51,-0.2116,-0.0277,0.1839,0.148432,33.054,-398.204147,-398.195369,-398.194425,-398.237414,9
28459,Cc1cnc(c(n1)N)N,1.6708,82.86,-0.1999,-0.0204,0.1795,0.138513,32.038,-414.261292,-414.25299,-414.252046,-414.293884,9
28460,Cc1cnc(c(n1)O)N,1.3148,78.61,-0.2034,-0.0241,0.1792,0.12575,31.337,-434.143285,-434.135114,-434.134169,-434.175788,9
28461,Cc1cnc(cc1O)N,1.6472,80.86,-0.2051,0.0043,0.2094,0.137559,32.381,-418.085825,-418.077498,-418.076554,-418.118221,9
28462,Cc1cnc(nc1C)N,1.1098,83.87,-0.2142,-0.0187,0.1955,0.148863,32.978,-398.215228,-398.206491,-398.205546,-398.248281,9
28463,Cc1cnc(nc1N)N,2.1105,81.06,-0.2039,-0.0005,0.2034,0.138657,32.582,-414.27668,-414.268325,-414.26738,-414.309028,9
28464,Cc1cnc(nc1O)N,1.3233,76.59,-0.2146,-0.0106,0.204,0.126439,30.962,-434.158282,-434.150159,-434.149215,-434.190738,9
28465,Cc1cc(c(nc1)O)C,1.2349,83.76,-0.2196,-0.0132,0.2064,0.148361,32.287,-402.037415,-402.02873,-402.027786,-402.070927,9
28466,Cc1cnc(c(n1)C)O,0.7097,80.52,-0.2302,-0.0365,0.1938,0.136186,31.539,-418.086179,-418.077634,-418.076689,-418.119506,9
28467,Cc1cc(c(nc1)O)N,1.8725,81.42,-0.1959,-0.0052,0.1907,0.137636,32.221,-418.086905,-418.078535,-418.077591,-418.119662,9
28468,Cc1cnc(c(n1)N)O,1.1709,78.2,-0.2044,-0.0234,0.181,0.125702,31.412,-434.143541,-434.135355,-434.134411,-434.176055,9
28469,Cc1cc(c(nc1)O)O,0.2217,76.26,-0.213,-0.0128,0.2002,0.12527,30.912,-437.965595,-437.957488,-437.956544,-437.998182,9
28470,Cc1cnc(c(n1)O)O,1.2399,73.57,-0.2214,-0.0338,0.1875,0.113585,29.653,-454.020169,-454.012344,-454.011399,-454.052526,9
28471,Cc1cc(ncc1C)O,1.7732,83.01,-0.2223,-0.013,0.2093,0.148677,32.127,-402.036825,-402.028429,-402.027485,-402.069504,9
28472,Cc1cnc(cc1N)O,2.9167,80.16,-0.2153,0.0035,0.2188,0.13811,31.972,-418.091499,-418.083386,-418.082442,-418.123634,9
28473,Cc1cnc(cc1O)O,2.6012,75.56,-0.2263,-0.0052,0.221,0.125559,30.655,-437.968278,-437.960345,-437.959401,-438.000441,9
28474,Cc1cnc(nc1C)O,2.6691,78.41,-0.2402,-0.0309,0.2092,0.13698,31.047,-418.093104,-418.08482,-418.083876,-418.125866,9
28475,Cc1cnc(nc1N)O,3.2417,75.74,-0.2221,-0.011,0.2112,0.126659,30.801,-434.155691,-434.147713,-434.146769,-434.187834,9
28476,Cc1cnc(nc1O)O,2.6758,71.17,-0.2374,-0.0232,0.2142,0.114442,29.109,-454.034979,-454.027272,-454.026328,-454.067208,9
28477,Cc1c(ncc(n1)N)N,1.97,82.98,-0.1881,-0.0243,0.1638,0.137855,32.732,-414.25683,-414.248396,-414.247452,-414.289326,9
28478,Cc1c(ncc(n1)N)O,1.5908,78.12,-0.2006,-0.0316,0.169,0.125512,31.404,-434.139503,-434.131277,-434.130333,-434.172091,9
28479,Cc1c(cnc(n1)N)N,2.451,81.41,-0.1911,-0.019,0.1722,0.138054,32.701,-414.261386,-414.252902,-414.251958,-414.293973,9
28480,Cc1c(cnc(n1)N)O,2.0639,76.48,-0.203,-0.0254,0.1776,0.125269,31.847,-434.138801,-434.130366,-434.129422,-434.171543,9
28481,Cc1c(ccc(n1)O)N,2.4901,80.9,-0.1923,-0.0111,0.1813,0.137523,32.184,-418.085974,-418.077723,-418.076778,-418.118333,9
28482,Cc1c(ccc(n1)O)O,1.7256,76.05,-0.2067,-0.0175,0.1893,0.124794,31.21,-437.964416,-437.956251,-437.955307,-437.996906,9
28483,Cc1c(ncc(n1)O)N,2.3481,77.76,-0.2023,-0.0328,0.1695,0.125717,31.207,-434.138737,-434.130671,-434.129726,-434.170988,9
28484,Cc1c(ncc(n1)O)O,0.6383,73.1,-0.2174,-0.0407,0.1767,0.113396,29.81,-454.021066,-454.01321,-454.012266,-454.053434,9
28485,Cc1c(cnc(n1)O)N,3.6105,76.11,-0.2085,-0.0295,0.1789,0.12598,30.996,-434.140242,-434.132139,-434.131195,-434.172611,9
28486,Cc1c(cnc(n1)O)O,2.3603,71.36,-0.2243,-0.0367,0.1876,0.113267,30.039,-454.017233,-454.009224,-454.008279,-454.049686,9
28487,Cc1cc(ncc1N)C,2.9223,88.44,-0.203,-0.0073,0.1957,0.160168,33.973,-382.147033,-382.137972,-382.137028,-382.180988,9
28488,Cc1c(cnc(n1)C)N,3.2668,84.25,-0.2156,-0.0228,0.1928,0.148152,33.164,-398.202353,-398.193361,-398.192417,-398.236716,9
28489,Cc1ncc(c(n1)N)N,3.2775,81.03,-0.2081,-0.0091,0.1989,0.138377,32.139,-414.262402,-414.253919,-414.252974,-414.295543,9
28490,Cc1cc(c(cn1)N)O,2.8805,81.17,-0.1983,0.0018,0.2001,0.137036,32.614,-418.07703,-418.06841,-418.067466,-418.11055,9
28491,Cc1ncc(c(n1)O)N,2.3211,77.14,-0.2099,-0.0162,0.1937,0.125764,31.227,-434.143777,-434.135475,-434.13453,-434.176824,9
28492,Cc1c(cc(cn1)N)N,3.5712,86.33,-0.19,0.0019,0.1919,0.149523,33.88,-398.196699,-398.188084,-398.18714,-398.229211,9
28493,Cc1c(cc(cn1)N)O,1.6463,81.56,-0.2008,-0.0049,0.1959,0.136965,32.732,-418.075411,-418.066951,-418.066007,-418.107946,9
28494,Cc1c(nc(cn1)N)C,1.4965,85.36,-0.2104,-0.0259,0.1844,0.148278,33.186,-398.202927,-398.194145,-398.1932,-398.236063,9
28495,Cc1c(nc(cn1)N)N,2.4109,83.2,-0.194,-0.0147,0.1793,0.137924,32.853,-414.261233,-414.252841,-414.251897,-414.293617,9
28496,Cc1c(nc(cn1)N)O,2.7341,78.55,-0.206,-0.0238,0.1822,0.125619,31.35,-434.142828,-434.134623,-434.133679,-434.17542,9
28497,Cc1cc(ncc1O)C,3.4745,83.39,-0.2198,-0.0145,0.2054,0.147526,32.956,-402.024164,-402.015231,-402.014287,-402.058033,9
28498,Cc1c(cnc(n1)C)O,2.7056,79.1,-0.2353,-0.0307,0.2046,0.13553,32.088,-418.07899,-418.070129,-418.069184,-418.113353,9
28499,Cc1ncc(c(n1)N)O,2.9242,76.67,-0.2137,-0.0108,0.2029,0.125225,31.891,-434.140269,-434.131762,-434.130818,-434.173448,9
28500,Cc1cc(c(cn1)O)O,2.0303,75.72,-0.2221,-0.0049,0.2172,0.124535,31.351,-437.956375,-437.94791,-437.946966,-437.990468,9
28501,Cc1ncc(c(n1)O)O,2.3304,71.8,-0.2305,-0.0244,0.2061,0.113328,29.985,-454.020906,-454.012849,-454.011905,-454.053858,9
28502,Cc1c(cc(cn1)O)N,4.1639,81.18,-0.2009,-0.0049,0.196,0.137086,32.641,-418.073949,-418.065594,-418.06465,-418.106304,9
28503,Cc1c(cc(cn1)O)O,2.3516,76.4,-0.2154,-0.0122,0.2032,0.124559,31.425,-437.952472,-437.944285,-437.943341,-437.984848,9
28504,Cc1c(nc(cn1)O)C,1.8597,79.99,-0.2304,-0.0359,0.1945,0.136212,31.5,-418.084122,-418.075709,-418.074765,-418.117064,9
28505,Cc1c(nc(cn1)O)N,3.1648,77.88,-0.2079,-0.0241,0.1838,0.125828,31.219,-434.142323,-434.134294,-434.13335,-434.174497,9
28506,Cc1c(nc(cn1)O)O,2.3979,73.24,-0.2228,-0.0338,0.189,0.113502,29.695,-454.022857,-454.015019,-454.014074,-454.055241,9
28507,c1cc(c(cc1O)N)O,1.6805,77.1,-0.1806,0.0137,0.1943,0.125324,32.635,-437.952049,-437.943809,-437.942865,-437.98416,9
28508,c1c(cnc(c1N)N)O,3.5292,78.09,-0.1855,-0.0026,0.1829,0.126947,31.76,-434.128899,-434.120877,-434.119933,-434.16087,9
28509,c1c(cnc(c1N)O)O,3.0013,73.67,-0.1905,-0.0073,0.1832,0.114261,31.072,-454.011981,-454.004108,-454.003164,-454.043832,9
28510,c1c(c(cnc1O)O)N,2.4201,72.77,-0.2007,0.0002,0.201,0.114478,30.97,-454.017032,-454.009191,-454.008247,-454.048862,9
28511,c1cc(c(cc1N)N)N,1.1286,86.42,-0.1673,0.0236,0.1909,0.150829,34.12,-398.194817,-398.186296,-398.185352,-398.227171,9
28512,c1cc(c(cc1N)O)N,2.5656,82.27,-0.1666,0.0185,0.1852,0.137833,33.679,-418.072267,-418.06376,-418.062816,-418.104605,9
28513,c1cc(nc(c1N)O)N,2.2335,78.89,-0.1742,0.0017,0.1759,0.126963,32.008,-434.142459,-434.134394,-434.13345,-434.17446,9
28514,c1cc(c(cc1N)N)O,0.3561,82.0,-0.171,0.0195,0.1904,0.137778,33.798,-418.073328,-418.064822,-418.063878,-418.105636,9
28515,c1cc(c(cc1N)O)O,2.1694,77.05,-0.1809,0.0141,0.195,0.12525,32.572,-437.953284,-437.944912,-437.943967,-437.985743,9
28516,c1cc(nc(c1O)O)N,1.9557,73.64,-0.1867,-0.0041,0.1826,0.114515,30.89,-454.021809,-454.014017,-454.013072,-454.053583,9
28517,c1cc(c(cc1O)N)N,2.0373,81.33,-0.177,0.0179,0.1949,0.138388,32.951,-418.073582,-418.065332,-418.064387,-418.105734,9
28518,c1cc(c(cc1O)O)N,2.399,77.17,-0.1767,0.0128,0.1896,0.125338,32.574,-437.95069,-437.942429,-437.941485,-437.982841,9
28519,c1cc(nc(c1N)N)O,2.3028,77.9,-0.1838,0.0004,0.1842,0.127515,31.271,-434.143503,-434.135668,-434.134724,-434.17535,9
28520,c1cc(nc(c1N)O)O,1.5545,73.63,-0.1863,-0.0063,0.1799,0.114808,30.517,-454.024527,-454.016818,-454.015874,-454.056288,9
28521,c1c(nc(c(n1)N)N)N,1.3785,80.24,-0.1805,-0.0137,0.1668,0.127851,31.838,-430.314542,-430.306547,-430.305603,-430.346456,9
28522,c1c(nc(c(n1)N)O)N,2.4244,76.0,-0.1825,-0.0193,0.1632,0.115144,31.042,-450.195068,-450.187218,-450.186274,-450.226903,9
28523,c1c(c(cnc1N)N)O,3.204,78.13,-0.1795,0.0042,0.1837,0.126679,32.244,-434.131225,-434.123049,-434.122105,-434.163317,9
28524,c1c(c(nc(n1)N)O)N,1.0537,74.01,-0.1883,-0.0108,0.1775,0.115605,30.8,-450.202577,-450.194703,-450.193759,-450.234509,9
28525,c1c(cnc(c1N)O)N,1.8892,78.44,-0.181,-0.0011,0.1798,0.126809,32.167,-434.134504,-434.126401,-434.125457,-434.166514,9
28526,c1c(nc(c(n1)O)N)N,0.6529,75.6,-0.1846,-0.0167,0.1678,0.115059,31.273,-450.196876,-450.189003,-450.188059,-450.228688,9
28527,c1c(cnc(c1O)O)N,1.4583,73.4,-0.1921,-0.0081,0.1839,0.114416,30.892,-454.013468,-454.005624,-454.00468,-454.045324,9
28528,c1c(nc(c(n1)O)O)N,2.5871,71.04,-0.1964,-0.027,0.1695,0.10286,29.598,-470.073027,-470.065495,-470.064551,-470.104695,9
28529,c1c(c(cnc1O)N)N,2.6654,76.93,-0.197,0.0032,0.2002,0.127622,31.196,-434.13897,-434.131139,-434.130194,-434.170821,9
28530,c1c(c(cnc1O)N)O,2.1759,72.94,-0.192,-0.0035,0.1885,0.114627,30.678,-454.014926,-454.00714,-454.006196,-454.046752,9
28531,c1c(c(nc(n1)O)N)N,3.4601,72.75,-0.2049,-0.0118,0.1931,0.1162,29.986,-450.201889,-450.194243,-450.193299,-450.23368,9
28532,c1c(c(nc(n1)O)O)N,3.3365,68.73,-0.2041,-0.0215,0.1826,0.103471,29.154,-470.080118,-470.072619,-470.071675,-470.111815,9
28533,c1cc(nc(c1O)N)O,2.2088,73.79,-0.1864,-0.0022,0.1843,0.114332,31.051,-454.021275,-454.013424,-454.01248,-454.053117,9
28534,c1c(nc(c(n1)O)N)O,2.2249,70.64,-0.1971,-0.0251,0.1719,0.102878,29.765,-470.078318,-470.070793,-470.069849,-470.109907,9
28535,c1c(c(nc(n1)O)N)O,3.3153,68.67,-0.2079,-0.0132,0.1947,0.102924,29.904,-470.079511,-470.07177,-470.070826,-470.111359,9
28536,c1c(c(nc(n1)N)N)O,2.213,73.74,-0.1915,-0.0037,0.1878,0.114988,31.611,-450.200141,-450.192045,-450.191101,-450.23218,9
28537,c1c(c(cnc1N)O)O,1.3826,72.86,-0.1962,-0.0003,0.1959,0.114122,31.12,-454.011911,-454.003871,-454.002927,-454.044084,9
28538,c1c(c(nc(n1)N)O)O,2.4867,68.97,-0.2024,-0.0172,0.1852,0.103075,29.764,-470.080497,-470.072867,-470.071923,-470.112213,9
28539,c1c(cnc(c1O)N)O,3.9539,73.98,-0.1855,-0.0063,0.1791,0.113794,31.434,-454.005099,-453.997053,-453.996109,-454.037119,9
28540,c1c(nc(c(n1)N)N)O,2.7478,75.04,-0.193,-0.0223,0.1706,0.115685,30.326,-450.196007,-450.188364,-450.18742,-450.227695,9
28541,c1c(nc(c(n1)N)O)O,2.4671,70.77,-0.195,-0.0276,0.1674,0.102907,29.62,-470.075871,-470.068356,-470.067412,-470.107481,9
28542,c1cc(c(cc1O)O)O,1.4035,72.14,-0.1933,0.0077,0.2011,0.112851,31.326,-457.831946,-457.823869,-457.822925,-457.864162,9
28543,c1cc(nc(c1O)O)O,1.7041,68.61,-0.2009,-0.0127,0.1883,0.102357,29.351,-473.903409,-473.895968,-473.895024,-473.934966,9
28544,c1c(cnc(c1O)O)O,1.0952,68.63,-0.2046,-0.0149,0.1896,0.101928,29.693,-473.890877,-473.883289,-473.882345,-473.922561,9
28545,c1c(nc(c(n1)O)O)O,1.3993,66.04,-0.2112,-0.0361,0.1752,0.090679,28.058,-489.953469,-489.946293,-489.945348,-489.984911,9
28546,c1c(c(cnc1O)O)O,2.7337,68.1,-0.208,-0.0103,0.1977,0.102107,29.54,-473.893345,-473.885795,-473.884851,-473.925008,9
28547,c1c(c(nc(n1)O)O)O,3.7693,63.85,-0.2218,-0.0288,0.193,0.090973,28.027,-489.957371,-489.95012,-489.949176,-489.98888,9
28548,Cc1ccc(n1C=O)C,2.2896,83.08,-0.2098,-0.0309,0.1789,0.1477,32.395,-402.020179,-402.011491,-402.010547,-402.053224,9
28549,Cc1ccc(n1C=O)N,1.6432,80.19,-0.1789,-0.0277,0.1512,0.136805,32.23,-418.069321,-418.06086,-418.059916,-418.101984,9
28550,Cc1ccc(n1C=O)O,3.0283,75.38,-0.1959,-0.042,0.1539,0.124655,30.309,-437.950775,-437.942766,-437.941821,-437.983152,9
28551,Cc1cnc(n1C=O)C,2.7702,78.04,-0.2296,-0.0452,0.1844,0.136091,31.322,-418.080163,-418.071573,-418.070629,-418.11323,9
28552,Cc1cnc(n1C=O)N,1.8744,75.02,-0.199,-0.0373,0.1617,0.125457,31.065,-434.136325,-434.128045,-434.127101,-434.168858,9
28553,Cc1cnc(n1C=O)O,4.4201,70.18,-0.221,-0.0548,0.1661,0.113386,28.925,-454.013699,-454.005897,-454.004953,-454.045963,9
28554,Cc1ncc(n1C=O)N,1.0853,75.37,-0.1946,-0.0426,0.152,0.125224,31.178,-434.128044,-434.11968,-434.118736,-434.160744,9
28555,c1cc(n(c1N)C=O)N,2.6306,75.75,-0.1762,-0.021,0.1552,0.125787,31.995,-434.114473,-434.106014,-434.105069,-434.147269,9
28556,c1cc(n(c1N)C=O)O,3.8469,71.01,-0.1959,-0.0359,0.16,0.113517,30.105,-453.9962,-453.98808,-453.987136,-454.02929,9
28557,c1c(n(c(n1)N)C=O)N,2.4092,70.58,-0.1967,-0.0313,0.1653,0.11449,30.785,-450.180802,-450.172536,-450.171591,-450.213478,9
28558,c1c(n(c(n1)O)C=O)N,4.738,65.74,-0.2215,-0.0492,0.1724,0.102226,28.729,-470.058581,-470.050613,-470.049669,-470.092119,9
28559,c1c(n(c(n1)N)C=O)O,3.1562,66.82,-0.2024,-0.051,0.1513,0.102375,28.96,-470.05659,-470.048848,-470.047903,-470.088758,9
28560,c1cc(n(c1O)C=O)O,3.7666,66.89,-0.1857,-0.0375,0.1482,0.100856,29.568,-473.871972,-473.86404,-473.863096,-473.904389,9
28561,c1c(n(c(n1)O)C=O)O,4.5374,62.09,-0.2096,-0.0515,0.1581,0.089648,28.093,-489.933553,-489.92589,-489.924946,-489.965749,9
28562,Cc1ccc([nH]1)C2CC2,1.8297,88.62,-0.1857,0.0446,0.2303,0.172176,33.214,-366.046388,-366.03757,-366.036626,-366.080639,9
28563,CC1=CC=C(N1)C1CN1,2.7779,84.68,-0.1954,0.0372,0.2326,0.161022,32.194,-382.085225,-382.076499,-382.075555,-382.120371,9
28564,CC1=CC=C(N1)C1CO1,3.1023,82.71,-0.1918,0.0313,0.2231,0.148021,31.549,-401.966976,-401.958377,-401.957433,-402.001043,9
28565,Cc1ccc([nH]1)N2CC2,1.6613,85.93,-0.1743,0.0512,0.2255,0.160297,32.441,-382.07999,-382.07135,-382.070406,-382.113752,9
28566,Cc1ccc(o1)C2CC2,0.0223,85.57,-0.1943,0.0249,0.2192,0.159681,31.872,-385.920469,-385.912005,-385.91106,-385.954032,9
28567,CC1=CC=C(O1)C1CN1,1.9752,81.96,-0.2023,0.0121,0.2144,0.148658,30.8,-401.960434,-401.952138,-401.951194,-401.993883,9
28568,CC1=CC=C(O1)C1CO1,2.0655,78.39,-0.2114,0.0055,0.217,0.13568,30.078,-421.839852,-421.831638,-421.830694,-421.873282,9
28569,Cc1ccc(o1)N2CC2,1.2564,81.88,-0.1999,0.0219,0.2218,0.147744,30.942,-401.952765,-401.944466,-401.943522,-401.986291,9
28570,CC1=CN=C(N1)C1CN1,3.8482,81.87,-0.2041,0.025,0.2291,0.150131,30.71,-398.151598,-398.143274,-398.14233,-398.185074,9
28571,CC1=CN=C(N1)C1CO1,2.6828,77.19,-0.2108,0.019,0.2298,0.137113,29.992,-418.031406,-418.023233,-418.022288,-418.064625,9
28572,Cc1cnc(o1)C2CC2,1.4822,81.59,-0.2148,0.0143,0.2291,0.148467,30.569,-401.983986,-401.975695,-401.97475,-402.017692,9
28573,CC1=CN=C(O1)C1CN1,2.5616,78.05,-0.2206,0.0014,0.222,0.137508,29.453,-418.023572,-418.01549,-418.014546,-418.056875,9
28574,CC1=CN=C(O1)C1CO1,2.6562,74.13,-0.2324,-0.009,0.2235,0.12434,28.841,-437.899664,-437.891608,-437.890664,-437.933189,9
28575,Cc1cnc(o1)N2CC2,1.6609,77.74,-0.2079,0.0189,0.2268,0.136825,29.565,-418.018129,-418.010048,-418.009104,-418.051394,9
28576,CC1=NC=C(N1)C1CN1,3.6652,80.14,-0.2138,0.0257,0.2395,0.149764,30.868,-398.146643,-398.138159,-398.137215,-398.180902,9
28577,CC1=NC=C(N1)C1CO1,4.4391,77.67,-0.2107,0.0214,0.2321,0.136713,30.216,-418.027739,-418.019346,-418.018402,-418.061711,9
28578,Cc1ncc(o1)C2CC2,1.9595,80.93,-0.2141,0.0114,0.2255,0.148393,30.631,-401.983356,-401.975056,-401.974112,-402.016895,9
28579,CC1=NC=C(O1)C1CN1,1.6354,77.35,-0.2212,-0.0013,0.2199,0.137281,29.595,-418.022496,-418.01435,-418.013406,-418.055963,9
28580,CC1=NC=C(O1)C1CO1,1.8171,73.6,-0.2331,-0.0072,0.2259,0.124366,28.838,-437.901812,-437.89376,-437.892815,-437.935228,9
28581,Cc1ncc(o1)N2CC2,2.7007,77.32,-0.2209,0.0081,0.229,0.13644,29.719,-418.014906,-418.006767,-418.005823,-418.048394,9
28582,c1cc([nH]c1C2CC2)N,1.5463,84.65,-0.1749,0.0505,0.2254,0.161337,32.932,-382.090642,-382.081972,-382.081027,-382.124551,9
28583,NC1=CC=C(N1)C1CN1,2.8536,80.91,-0.1829,0.0434,0.2263,0.150209,31.923,-398.12963,-398.121073,-398.120129,-398.163817,9
28584,NC1=CC=C(N1)C1CO1,2.754,78.74,-0.1818,0.0373,0.2191,0.137161,31.262,-418.011492,-418.003034,-418.00209,-418.045302,9
28585,c1cc([nH]c1N)N2CC2,0.7545,81.72,-0.1673,0.0578,0.2251,0.14946,32.144,-398.123912,-398.115413,-398.114469,-398.15737,9
28586,c1cc(oc1C2CC2)N,1.3697,82.25,-0.1725,0.0386,0.211,0.148789,31.771,-401.965825,-401.957494,-401.95655,-401.999092,9
28587,NC1=CC=C(O1)C1CN1,3.242,78.84,-0.1813,0.0252,0.2065,0.137765,30.711,-418.006321,-417.998176,-417.997232,-418.039428,9
28588,NC1=CC=C(O1)C1CO1,2.0065,75.56,-0.1865,0.0185,0.205,0.124834,29.993,-437.88675,-437.87872,-437.877776,-437.919743,9
28589,c1cc(oc1N)N2CC2,2.1935,78.7,-0.1769,0.0356,0.2125,0.13685,30.849,-417.998234,-417.990082,-417.989138,-418.031335,9
28590,NC1=CN=C(N1)C1CO1,3.1798,73.71,-0.196,0.0231,0.219,0.126189,29.773,-434.075106,-434.06708,-434.066135,-434.108054,9
28591,c1c(oc(n1)C2CC2)N,2.3208,78.22,-0.1906,0.0247,0.2153,0.137417,30.483,-418.028389,-418.020167,-418.019222,-418.062631,9
28592,NC1=CN=C(O1)C1CN1,3.2043,74.84,-0.1976,0.012,0.2097,0.126505,29.382,-434.068372,-434.0604,-434.059456,-434.101532,9
28593,NC1=CN=C(O1)C1CO1,2.8712,71.21,-0.2051,0.001,0.206,0.113376,28.772,-453.945403,-453.937504,-453.93656,-453.978631,9
28594,c1c(oc(n1)N2CC2)N,1.4593,74.37,-0.1878,0.0298,0.2176,0.125886,29.422,-434.062558,-434.054631,-434.053687,-434.095485,9
28595,c1c(oc(n1)N)C2CC2,2.0689,77.39,-0.1929,0.0295,0.2224,0.137862,30.357,-418.033653,-418.02568,-418.024736,-418.066516,9
28596,NC1=NC=C(O1)C1CN1,2.8174,73.95,-0.2014,0.0161,0.2175,0.126782,29.32,-434.073337,-434.065535,-434.064591,-434.106078,9
28597,NC1=NC=C(O1)C1CO1,1.5021,70.47,-0.2086,0.0092,0.2177,0.113853,28.586,-453.953602,-453.945901,-453.944957,-453.986267,9
28598,c1c(oc(n1)N)N2CC2,3.0438,73.99,-0.198,0.0263,0.2244,0.125906,29.457,-434.06557,-434.057772,-434.056827,-434.098255,9
28599,c1cc([nH]c1C2CC2)O,0.8434,80.1,-0.1749,0.056,0.2308,0.148703,32.229,-401.969399,-401.960949,-401.960005,-402.002968,9
28600,OC1=CC=C(N1)C1CN1,2.5383,76.31,-0.1842,0.0486,0.2328,0.137608,31.17,-418.008187,-417.999871,-417.998927,-418.041976,9
28601,OC1=CC=C(N1)C1CO1,2.5752,74.03,-0.1811,0.0405,0.2216,0.124537,30.556,-437.889868,-437.881639,-437.880695,-437.923238,9
28602,c1cc([nH]c1N2CC2)O,0.97,77.08,-0.1653,0.0633,0.2286,0.136758,31.507,-418.002146,-417.993829,-417.992885,-418.035355,9
28603,c1c([nH]c(n1)C2CC2)O,2.4708,76.74,-0.1867,0.0459,0.2325,0.137422,30.876,-418.031172,-418.022936,-418.021991,-418.065027,9
28604,OC1=CN=C(N1)C1CN1,3.4624,73.22,-0.1947,0.0317,0.2265,0.126547,29.692,-434.072389,-434.064406,-434.063462,-434.105454,9
28605,OC1=CN=C(N1)C1CO1,2.1521,69.31,-0.1998,0.0242,0.224,0.113588,28.933,-453.952479,-453.944686,-453.943742,-453.985169,9
28606,c1c([nH]c(n1)N2CC2)O,1.6627,72.84,-0.1887,0.0466,0.2354,0.125728,29.863,-434.067018,-434.059011,-434.058067,-434.100333,9
28607,c1c([nH]c(n1)O)C2CC2,2.2655,75.37,-0.1963,0.0456,0.2418,0.138088,30.343,-418.038827,-418.030876,-418.029932,-418.071815,9
28608,OC1=NC=C(N1)C1CN1,2.5263,71.7,-0.2058,0.0377,0.2435,0.126916,29.324,-434.076882,-434.069051,-434.068107,-434.110029,9
28609,OC1=NC=C(N1)C1CO1,3.2534,69.0,-0.2026,0.0309,0.2335,0.113838,28.701,-453.957873,-453.950114,-453.949169,-453.990828,9
28610,c1c([nH]c(n1)O)N2CC2,2.2104,72.49,-0.1854,0.053,0.2384,0.126159,29.581,-434.07119,-434.063393,-434.062449,-434.103864,9
28611,c1c(oc(n1)O)C2CC2,0.8686,72.81,-0.2072,0.0244,0.2315,0.125734,28.846,-437.911398,-437.903796,-437.902852,-437.943997,9
28612,c1c(oc(n1)O)N2CC2,1.3285,69.48,-0.2132,0.0211,0.2343,0.113775,27.94,-453.943628,-453.936202,-453.935257,-453.976043,9
28613,Cc1ccc(cc1)C=O,3.7063,87.79,-0.2503,-0.0576,0.1927,0.136782,29.974,-384.782146,-384.773932,-384.772988,-384.816398,9
28614,Cc1ccc(nc1)C=O,5.3622,83.3,-0.2488,-0.0688,0.18,0.124793,29.078,-400.823085,-400.814939,-400.813994,-400.857313,9
28615,Cc1cnc(cn1)C=O,3.4167,78.98,-0.2511,-0.0823,0.1688,0.113073,28.189,-416.874385,-416.86646,-416.865516,-416.907596,9
28616,Cc1cnc(nc1)C=O,5.2647,77.84,-0.2557,-0.0771,0.1786,0.113029,28.181,-416.872905,-416.864835,-416.863891,-416.907345,9
28617,Cc1ccc(cn1)C=O,3.9548,83.16,-0.2513,-0.0683,0.1831,0.125034,29.044,-400.830001,-400.821965,-400.821021,-400.863251,9
28618,Cc1ncc(cn1)C=O,1.9144,78.05,-0.2603,-0.0797,0.1806,0.113094,28.178,-416.880646,-416.872636,-416.871691,-416.91433,9
28619,Cc1cnc(cn1)C=O,3.4167,78.98,-0.2511,-0.0823,0.1688,0.113074,28.189,-416.874385,-416.86646,-416.865516,-416.907596,9
28620,c1cc(ccc1C=O)N,5.4128,87.59,-0.2168,-0.0425,0.1744,0.126298,29.895,-400.836268,-400.828555,-400.827611,-400.868325,9
28621,c1cc(ncc1N)C=O,6.7904,83.37,-0.2281,-0.0534,0.1747,0.114243,29.03,-416.876404,-416.868755,-416.867811,-416.908541,9
28622,c1c(ncc(n1)N)C=O,5.6497,79.3,-0.2398,-0.0644,0.1754,0.102408,28.166,-432.929929,-432.922328,-432.921384,-432.96213,9
28623,c1c(cnc(n1)C=O)N,6.9364,78.4,-0.2406,-0.0625,0.1782,0.102373,28.161,-432.925462,-432.91789,-432.916946,-432.957625,9
28624,c1cc(ncc1C=O)N,5.3989,82.96,-0.2274,-0.0495,0.1779,0.11466,28.906,-416.891301,-416.883672,-416.882728,-416.923387,9
28625,c1c(cnc(n1)N)C=O,3.9506,77.81,-0.2428,-0.0565,0.1862,0.102805,28.043,-432.948615,-432.940801,-432.939857,-432.981345,9
28626,c1c(ncc(n1)N)C=O,5.6497,79.3,-0.2398,-0.0644,0.1754,0.102408,28.166,-432.929929,-432.922328,-432.921384,-432.96213,9
28627,c1c(ncc(n1)O)C=O,3.0126,72.17,-0.2563,-0.0747,0.1816,0.09077,26.053,-452.813806,-452.80677,-452.805826,-452.845573,9
28628,c1cc(ncc1C=O)O,2.9093,76.03,-0.2519,-0.0615,0.1904,0.102825,26.879,-436.771383,-436.764237,-436.763292,-436.803195,9
28629,c1c(cnc(n1)O)C=O,0.9582,70.83,-0.2661,-0.0731,0.193,0.091287,25.732,-452.822369,-452.815361,-452.814417,-452.85418,9
28630,c1c(ncc(n1)O)C=O,3.0125,72.17,-0.2563,-0.0747,0.1816,0.09077,26.053,-452.813806,-452.80677,-452.805826,-452.845572,9
28631,Cc1ccc(cc1)C#C,1.1192,95.63,-0.2244,-0.0253,0.1991,0.136231,31.565,-347.601688,-347.593285,-347.59234,-347.635547,9
28632,Cc1ccc(cc1)C#N,5.1296,88.1,-0.2567,-0.0471,0.2095,0.126154,29.292,-363.708107,-363.700078,-363.699133,-363.742596,9
28633,Cc1ccc(nc1)C#C,2.58,91.36,-0.2365,-0.04,0.1965,0.124617,30.426,-363.647086,-363.638898,-363.637954,-363.68032,9
28634,Cc1ccc(nc1)C#N,6.2229,83.73,-0.2701,-0.0625,0.2076,0.114386,28.287,-379.751813,-379.743989,-379.743045,-379.784983,9
28635,Cc1cnc(cn1)C#C,0.7305,87.75,-0.2476,-0.0594,0.1882,0.112624,29.536,-379.69383,-379.685771,-379.684827,-379.726924,9
28636,Cc1cnc(cn1)C#N,4.8761,80.14,-0.2723,-0.0823,0.1899,0.102293,27.456,-395.796663,-395.788954,-395.78801,-395.829674,9
28637,Cc1cnc(nc1)C#C,2.6197,86.46,-0.2503,-0.0491,0.2012,0.112664,29.484,-379.695122,-379.686962,-379.686018,-379.729207,9
28638,Cc1cnc(nc1)C#N,6.8352,78.88,-0.2752,-0.073,0.2022,0.102379,27.41,-395.798003,-395.790224,-395.78928,-395.831737,9
28639,Cc1ccc(cn1)C#C,1.6294,91.27,-0.2362,-0.0384,0.1978,0.124625,30.502,-363.651417,-363.643218,-363.642274,-363.684642,9
28640,Cc1ccc(cn1)C#N,4.4402,83.84,-0.27,-0.0608,0.2092,0.114456,28.3,-379.75624,-379.748428,-379.747484,-379.789287,9
28641,Cc1ncc(cn1)C#C,1.1208,86.43,-0.2478,-0.0488,0.1991,0.112691,29.585,-379.703094,-379.694932,-379.693988,-379.73699,9
28642,Cc1ncc(cn1)C#N,2.9438,79.14,-0.2698,-0.0723,0.1975,0.10243,27.439,-395.806218,-395.798425,-395.797481,-395.840015,9
28643,Cc1cnc(cn1)C#C,0.7305,87.75,-0.2476,-0.0594,0.1882,0.112625,29.536,-379.69383,-379.685771,-379.684827,-379.726924,9
28644,Cc1cnc(cn1)C#N,4.8761,80.14,-0.2723,-0.0823,0.1899,0.102293,27.456,-395.796663,-395.788954,-395.78801,-395.829675,9
28645,C#Cc1ccc(cc1)N,2.7133,94.24,-0.1972,-0.0098,0.1874,0.125676,31.512,-363.653576,-363.645621,-363.644677,-363.685645,9
28646,c1cc(ccc1C#N)N,6.7456,86.95,-0.2213,-0.0299,0.1914,0.115687,29.211,-379.761534,-379.754013,-379.753069,-379.793371,9
28647,C#Cc1ccc(cn1)N,3.799,90.24,-0.2081,-0.0261,0.182,0.113906,30.405,-379.698302,-379.690507,-379.689563,-379.730305,9
28648,c1cc(ncc1N)C#N,7.7586,82.94,-0.2328,-0.0462,0.1866,0.103749,28.257,-395.80471,-395.79731,-395.796366,-395.836491,9
28649,C#Cc1cnc(cn1)N,2.6653,86.66,-0.2173,-0.0444,0.1729,0.102132,29.44,-395.752267,-395.744619,-395.743675,-395.78422,9
28650,c1c(ncc(n1)N)C#N,6.9355,79.27,-0.2436,-0.0638,0.1798,0.091799,27.431,-411.857444,-411.850092,-411.849148,-411.889289,9
28651,C#Cc1ncc(cn1)N,4.1421,85.77,-0.221,-0.0377,0.1832,0.101963,29.462,-395.745726,-395.738038,-395.737094,-395.777716,9
28652,c1c(cnc(n1)C#N)N,8.4438,78.57,-0.2463,-0.0577,0.1886,0.091699,27.414,-411.850386,-411.843076,-411.842132,-411.882145,9
28653,C#Cc1ccc(nc1)N,2.4767,89.93,-0.2073,-0.0202,0.1871,0.114224,30.351,-379.71023,-379.702469,-379.701525,-379.742196,9
28654,c1cc(ncc1C#N)N,6.2424,82.7,-0.2324,-0.0392,0.1932,0.104077,28.191,-395.817055,-395.809647,-395.808703,-395.848874,9
28655,C#Cc1cnc(nc1)N,1.1199,85.0,-0.2189,-0.035,0.1839,0.102514,29.457,-395.76786,-395.760118,-395.759173,-395.799933,9
28656,c1c(cnc(n1)N)C#N,5.2599,77.88,-0.2463,-0.0534,0.1929,0.092071,27.382,-411.873714,-411.86609,-411.865146,-411.906262,9
28657,C#Cc1cnc(cn1)N,2.6654,86.66,-0.2173,-0.0444,0.1729,0.102132,29.44,-395.752267,-395.744619,-395.743675,-395.78422,9
28658,c1c(ncc(n1)N)C#N,6.9355,79.27,-0.2436,-0.0638,0.1798,0.091799,27.431,-411.857444,-411.850092,-411.849148,-411.889289,9
28659,C#Cc1ccc(cc1)O,1.6706,87.77,-0.2133,-0.0171,0.1962,0.113351,30.066,-383.53102,-383.523377,-383.522433,-383.562909,9
28660,c1cc(ccc1C#N)O,5.2455,80.63,-0.2423,-0.039,0.2033,0.103381,27.685,-399.637855,-399.630656,-399.629711,-399.669517,9
28661,C#Cc1ccc(cn1)O,3.603,83.84,-0.2248,-0.0337,0.1911,0.101556,28.974,-399.574377,-399.566884,-399.56594,-399.606207,9
28662,C#Cc1cnc(cn1)O,1.5187,80.05,-0.2368,-0.0555,0.1814,0.090195,27.528,-415.6319,-415.624692,-415.623748,-415.663596,9
28663,c1c(ncc(n1)O)C#N,4.9262,72.84,-0.2692,-0.077,0.1922,0.079957,25.357,-431.735325,-431.728502,-431.727557,-431.766824,9
28664,C#Cc1ncc(cn1)O,2.8373,79.33,-0.24,-0.0466,0.1933,0.089669,27.963,-415.621155,-415.613794,-415.61285,-415.652949,9
28665,C#Cc1ccc(nc1)O,0.4696,83.31,-0.226,-0.0301,0.1958,0.102309,28.46,-399.591513,-399.58418,-399.583236,-399.623239,9
28666,c1cc(ncc1C#N)O,3.8646,76.28,-0.2567,-0.0511,0.2056,0.09221,26.171,-415.69681,-415.689886,-415.688942,-415.728338,9
28667,C#Cc1cnc(nc1)O,1.9381,78.34,-0.2419,-0.049,0.1929,0.090751,27.282,-415.643454,-415.636275,-415.635331,-415.675164,9
28668,c1c(cnc(n1)O)C#N,3.0269,71.47,-0.2764,-0.0693,0.207,0.080571,25.053,-431.746997,-431.740212,-431.739268,-431.778518,9
28669,C#Cc1cnc(cn1)O,1.5187,80.05,-0.2368,-0.0555,0.1814,0.090195,27.528,-415.6319,-415.624692,-415.623748,-415.663596,9
28670,c1c(ncc(n1)O)C#N,4.9262,72.84,-0.2692,-0.077,0.1922,0.079957,25.357,-431.735325,-431.728502,-431.727557,-431.766824,9
28671,Cc1ccc([nH]1)CC#C,1.3862,85.71,-0.1908,0.042,0.2329,0.147133,33.727,-364.82521,-364.816082,-364.815138,-364.859766,9
28672,Cc1ccc(o1)CC#C,0.8571,82.0,-0.2102,0.0178,0.228,0.134512,32.467,-384.695223,-384.686344,-384.6854,-384.729564,9
28673,Cc1ccc([nH]1)CC#N,2.6755,80.94,-0.2064,0.0235,0.2299,0.136842,31.681,-380.933287,-380.924508,-380.923564,-380.967769,9
28674,Cc1ccc(o1)CC#N,4.1924,77.18,-0.2253,0.0012,0.2265,0.124291,30.337,-400.803252,-400.794757,-400.793813,-400.837417,9
28675,Cc1cnc([nH]1)CC#C,3.1955,80.77,-0.2087,0.0349,0.2436,0.135774,32.4,-380.88787,-380.878933,-380.877989,-380.923163,9
28676,Cc1cnc(o1)CC#C,1.8411,77.27,-0.2317,0.004,0.2357,0.123257,31.193,-400.757463,-400.748792,-400.747848,-400.79169,9
28677,Cc1cnc([nH]1)CC#N,1.9125,75.94,-0.2235,0.0164,0.2399,0.125503,30.319,-396.994907,-396.986338,-396.985393,-397.029715,9
28678,Cc1cnc(o1)CC#N,3.8802,72.57,-0.2467,-0.0133,0.2334,0.11297,29.1,-416.864262,-416.855969,-416.855025,-416.898292,9
28679,Cc1[nH]c(cn1)CC#C,3.1074,81.07,-0.211,0.0306,0.2416,0.135857,32.389,-380.886667,-380.877741,-380.876797,-380.921183,9
28680,Cc1ncc(o1)CC#C,1.2827,77.29,-0.2331,0.0045,0.2376,0.12322,31.207,-400.75774,-400.749031,-400.748087,-400.791998,9
28681,Cc1[nH]c(cn1)CC#N,2.1762,76.36,-0.2276,0.0125,0.24,0.125506,30.366,-396.993936,-396.985351,-396.984406,-397.028404,9
28682,Cc1ncc(o1)CC#N,3.1428,72.53,-0.2494,-0.012,0.2375,0.11292,29.122,-416.864693,-416.856355,-416.85541,-416.898803,9
28683,C#CCc1ccc([nH]1)N,1.2086,81.81,-0.1806,0.0464,0.227,0.13619,33.51,-380.869174,-380.860132,-380.859188,-380.903644,9
28684,C#CCc1ccc(o1)N,1.4752,78.81,-0.184,0.0311,0.2151,0.123615,32.386,-400.741518,-400.732787,-400.731843,-400.775477,9
28685,c1cc([nH]c1CC#N)N,2.9911,77.39,-0.192,0.027,0.219,0.125933,31.506,-396.977682,-396.969031,-396.968087,-397.011902,9
28686,c1cc(oc1CC#N)N,3.7575,74.19,-0.1972,0.014,0.2112,0.113401,30.265,-416.850237,-416.841909,-416.840965,-416.883966,9
28687,C#CCc1ncc(o1)N,2.6285,74.29,-0.2024,0.0155,0.2178,0.112306,31.118,-416.802863,-416.794341,-416.793397,-416.836707,9
28688,c1c([nH]c(n1)CC#N)N,2.7653,72.57,-0.2081,0.0184,0.2265,0.114627,30.098,-413.038418,-413.030028,-413.029084,-413.072553,9
28689,c1c(oc(n1)CC#N)N,3.8074,69.78,-0.2152,-0.0022,0.2129,0.102022,29.037,-432.9103,-432.902172,-432.901228,-432.943902,9
28690,C#CCc1cnc(o1)N,1.5012,73.92,-0.2069,0.022,0.2289,0.11271,30.939,-416.808975,-416.800616,-416.799671,-416.842463,9
28691,c1c(oc(n1)N)CC#N,2.6164,69.31,-0.2209,0.0048,0.2257,0.102402,28.875,-432.916694,-432.908709,-432.907765,-432.950007,9
28692,C#CCc1ccc([nH]1)O,0.752,77.58,-0.1802,0.0473,0.2276,0.12368,32.722,-400.747792,-400.739046,-400.738102,-400.781668,9
28693,c1cc([nH]c1CC#N)O,3.7177,72.97,-0.1956,0.0277,0.2233,0.11339,30.648,-416.855978,-416.847589,-416.846645,-416.889802,9
28694,C#CCc1[nH]c(cn1)O,2.3607,72.89,-0.1978,0.0375,0.2353,0.112327,31.335,-416.808524,-416.799993,-416.799049,-416.842501,9
28695,c1c([nH]c(n1)CC#N)O,3.1182,68.35,-0.2129,0.0172,0.2301,0.102046,29.242,-432.915564,-432.907419,-432.906475,-432.949325,9
28696,C#CCc1cnc([nH]1)O,1.7988,72.92,-0.2029,0.0371,0.24,0.112997,30.863,-416.816613,-416.808332,-416.807387,-416.850109,9
28697,c1c([nH]c(n1)O)CC#N,2.5336,68.31,-0.2189,0.0174,0.2363,0.102628,28.832,-432.923858,-432.915916,-432.914972,-432.957279,9
28698,Cc1ccc([nH]1)CC=O,0.9837,83.17,-0.1982,-0.0269,0.1712,0.14722,32.502,-402.00544,-401.996307,-401.995362,-402.040739,9
28699,Cc1ccc(o1)CC=O,2.9088,78.58,-0.2136,-0.0254,0.1882,0.134341,31.34,-421.875916,-421.866996,-421.866051,-421.911161,9
28700,CC1=CC=C(N1)OC=N,2.6201,81.06,-0.1958,0.0122,0.208,0.136108,31.887,-418.042778,-418.033945,-418.033001,-418.076999,9
28701,Cc1ccc([nH]1)OC=O,3.6934,75.48,-0.2069,-0.0057,0.2012,0.123791,30.891,-437.945444,-437.936779,-437.935835,-437.979523,9
28702,Cc1ccc(o1)NC=N,2.1672,78.64,-0.2091,0.0188,0.2279,0.136087,31.789,-418.041467,-418.032576,-418.031632,-418.076316,9
28703,Cc1ccc([nH]1)NC=O,5.1947,82.35,-0.1823,0.0091,0.1914,0.136395,32.324,-418.072288,-418.063288,-418.062344,-418.106834,9
28704,Cc1ccc(o1)NC=O,3.3,78.1,-0.1969,-0.0041,0.1928,0.124332,30.459,-437.948529,-437.940108,-437.939164,-437.982056,9
28705,CC1=CC=C(OC=N)O1,3.3889,77.2,-0.2118,0.0024,0.2142,0.123634,30.355,-437.913456,-437.904952,-437.904008,-437.947492,9
28706,Cc1ccc(o1)OC=O,4.0068,71.47,-0.2242,-0.0129,0.2113,0.111282,29.376,-457.815842,-457.807493,-457.806549,-457.849863,9
28707,Cc1cnc([nH]1)CC=O,1.6607,76.71,-0.2077,-0.0392,0.1685,0.135971,30.879,-418.070269,-418.061578,-418.060634,-418.105079,9
28708,Cc1cnc(o1)CC=O,2.6265,73.71,-0.2356,-0.0333,0.2023,0.123092,30.054,-437.937861,-437.929155,-437.928211,-437.973098,9
28709,CC1=CN=C(N1)OC=N,2.6677,76.57,-0.2093,0.0071,0.2164,0.12503,30.509,-434.109852,-434.101218,-434.100274,-434.144073,9
28710,Cc1cnc([nH]1)OC=O,4.6624,71.34,-0.2203,-0.0124,0.2078,0.112619,29.572,-454.010356,-454.00189,-454.000946,-454.044415,9
28711,Cc1cnc(o1)NC=N,3.7752,78.57,-0.2039,0.0014,0.2054,0.125119,30.462,-434.103867,-434.095331,-434.094386,-434.137801,9
28712,Cc1cnc([nH]1)NC=O,0.447,76.49,-0.2024,-0.0094,0.193,0.126269,29.891,-434.147856,-434.139691,-434.138747,-434.180867,9
28713,Cc1cnc(o1)NC=O,4.9284,73.53,-0.2194,-0.0144,0.2051,0.112824,29.253,-454.005329,-453.997019,-453.996075,-454.039194,9
28714,CC1=CN=C(OC=N)O1,2.6878,72.68,-0.2274,-0.0071,0.2203,0.112519,29.068,-453.97998,-453.97163,-453.970686,-454.014059,9
28715,Cc1cnc(o1)OC=O,4.1063,67.51,-0.2391,-0.0265,0.2126,0.100065,28.173,-473.879886,-473.871696,-473.870752,-473.913718,9
28716,Cc1[nH]c(cn1)CC=O,2.9958,76.78,-0.2088,-0.0397,0.1691,0.135853,30.971,-418.069106,-418.060359,-418.059415,-418.103591,9
28717,Cc1ncc(o1)CC=O,2.3878,73.7,-0.2337,-0.0338,0.2,0.122964,30.148,-437.937841,-437.929079,-437.928134,-437.972932,9
28718,CC1=NC=C(N1)OC=N,2.3896,76.47,-0.2147,0.004,0.2187,0.124763,30.532,-434.102462,-434.093847,-434.092903,-434.136642,9
28719,Cc1[nH]c(cn1)OC=O,3.3159,71.05,-0.2273,-0.0145,0.2128,0.11241,29.553,-454.004637,-453.996184,-453.99524,-454.038681,9
28720,Cc1ncc(o1)NC=N,3.2758,74.06,-0.2284,0.0056,0.2341,0.124733,30.618,-434.10374,-434.094982,-434.094037,-434.138422,9
28721,Cc1[nH]c(cn1)NC=O,6.5856,77.02,-0.1994,0.0004,0.1998,0.125035,30.995,-434.13251,-434.123751,-434.122807,-434.166912,9
28722,Cc1ncc(o1)NC=O,3.4413,69.76,-0.2417,-0.0042,0.2375,0.112578,29.299,-454.005156,-453.996679,-453.995735,-454.040098,9
28723,CC1=NC=C(OC=N)O1,3.0356,71.75,-0.2332,-0.004,0.2293,0.112038,29.251,-453.973807,-453.965359,-453.964415,-454.008321,9
28724,Cc1ncc(o1)OC=O,2.4986,67.06,-0.2469,-0.0231,0.2238,0.09985,28.189,-473.875749,-473.867558,-473.866614,-473.909716,9
28725,c1cc([nH]c1CC=O)N,1.9029,79.92,-0.1845,-0.0215,0.163,0.136299,32.334,-418.049846,-418.040866,-418.039922,-418.084811,9
28726,c1cc(oc1CC=O)N,3.3986,75.91,-0.189,-0.0209,0.1681,0.123415,31.277,-437.922148,-437.913361,-437.912417,-437.957111,9
28727,NC1=CC=C(N1)OC=N,3.0329,76.96,-0.1868,0.0152,0.2021,0.125161,31.636,-434.086659,-434.077907,-434.076963,-434.120827,9
28728,c1cc([nH]c1N)OC=O,4.3296,71.57,-0.1958,-0.0027,0.1931,0.11287,30.65,-453.989498,-453.980948,-453.980004,-454.023369,9
28729,c1cc(oc1N)NC=N,1.0424,75.52,-0.1829,0.0315,0.2144,0.125407,31.546,-434.088177,-434.079558,-434.078613,-434.122198,9
28730,c1cc([nH]c1N)NC=O,2.2648,78.72,-0.1693,0.0063,0.1755,0.126347,31.28,-434.125331,-434.116961,-434.116017,-434.158456,9
28731,c1cc(oc1N)NC=O,3.9605,74.98,-0.1781,0.0034,0.1814,0.113412,30.358,-453.993092,-453.984772,-453.983828,-454.026446,9
28732,NC1=CC=C(OC=N)O1,3.6517,72.5,-0.1915,0.0136,0.2051,0.112596,30.286,-453.959036,-453.950603,-453.949659,-453.993281,9
28733,c1cc(oc1N)OC=O,4.6312,67.83,-0.1983,-0.0063,0.192,0.100284,29.346,-473.861721,-473.853459,-473.852515,-473.89573,9
28734,c1c(oc(n1)CC=O)N,3.2071,71.0,-0.2074,-0.0301,0.1772,0.11215,29.988,-453.983478,-453.974946,-453.974001,-454.018135,9
28735,NC1=CN=C(N1)OC=N,3.2852,72.36,-0.2006,0.0092,0.2097,0.114091,30.251,-450.153097,-450.144565,-450.143621,-450.187179,9
28736,c1c([nH]c(n1)OC=O)N,5.2173,67.23,-0.2101,-0.01,0.2002,0.101696,29.31,-470.053786,-470.045463,-470.044519,-470.087503,9
28737,c1c(oc(n1)NC=N)N,0.9957,74.69,-0.1821,0.0062,0.1883,0.114407,30.203,-450.151329,-450.142906,-450.141962,-450.18553,9
28738,c1c([nH]c(n1)NC=O)N,1.0345,73.27,-0.1879,-0.0053,0.1826,0.115292,29.719,-450.190922,-450.182874,-450.18193,-450.223725,9
28739,c1c(oc(n1)NC=O)N,0.6776,68.83,-0.2219,-0.0178,0.2041,0.102034,28.807,-470.053642,-470.045476,-470.044531,-470.08737,9
28740,NC1=CN=C(OC=N)O1,1.9194,68.51,-0.2305,-0.0076,0.2229,0.101441,28.836,-470.024644,-470.016406,-470.015462,-470.058594,9
28741,c1c(oc(n1)OC=O)N,3.722,63.36,-0.2422,-0.0267,0.2156,0.088942,27.973,-489.924518,-489.916417,-489.915473,-489.958239,9
28742,c1c(oc(n1)N)CC=O,2.9188,70.53,-0.2105,-0.0287,0.1818,0.112372,29.929,-453.989074,-453.980619,-453.979675,-454.023579,9
28743,c1c(oc(n1)N)NC=N,4.2098,74.18,-0.1825,0.0111,0.1936,0.114508,30.385,-450.15777,-450.149491,-450.148547,-450.190881,9
28744,c1c(oc(n1)N)NC=O,5.0002,69.44,-0.1961,-0.0045,0.1915,0.102235,29.114,-470.058897,-470.05087,-470.049926,-470.091965,9
28745,NC1=NC=C(OC=N)O1,2.6627,67.73,-0.2146,0.0062,0.2208,0.101491,28.929,-470.024739,-470.016615,-470.01567,-470.059024,9
28746,c1c(oc(n1)N)OC=O,3.3865,63.29,-0.221,-0.0154,0.2056,0.089245,27.982,-489.926972,-489.919072,-489.918128,-489.960467,9
28747,c1cc([nH]c1CC=O)O,2.3249,75.35,-0.1878,-0.0235,0.1643,0.123756,31.463,-437.928283,-437.919544,-437.9186,-437.963079,9
28748,OC1=CC=C(N1)OC=N,3.3095,72.15,-0.1866,0.0149,0.2015,0.112522,30.939,-453.964569,-453.956054,-453.955109,-453.998336,9
28749,c1cc([nH]c1O)OC=O,4.2043,66.89,-0.1964,-0.004,0.1924,0.100261,29.905,-473.86743,-473.859129,-473.858184,-473.900895,9
28750,c1cc([nH]c1NC=O)O,2.8058,74.08,-0.1731,0.0055,0.1786,0.113696,30.49,-454.00333,-453.995166,-453.994222,-454.036216,9
28751,c1c([nH]c(n1)CC=O)O,0.4663,68.81,-0.1961,-0.0377,0.1584,0.112427,29.84,-453.990982,-453.982687,-453.981743,-454.024871,9
28752,OC1=CN=C(N1)OC=N,3.0175,67.92,-0.1992,0.0078,0.207,0.101397,29.532,-470.029814,-470.021459,-470.020514,-470.063968,9
28753,c1c([nH]c(n1)NC=O)O,0.9281,68.81,-0.1922,-0.0066,0.1855,0.102657,28.891,-470.067934,-470.060101,-470.059157,-470.100495,9
28754,c1c([nH]c(n1)O)CC=O,2.3359,68.62,-0.2003,-0.0385,0.1618,0.112995,29.435,-453.998829,-453.990759,-453.989815,-454.032126,9
28755,OC1=NC=C(N1)OC=N,2.0941,67.64,-0.2081,0.0058,0.2139,0.101816,29.033,-470.031867,-470.023862,-470.022918,-470.06519,9
28756,c1c([nH]c(n1)O)OC=O,2.8622,62.51,-0.2192,-0.0137,0.2055,0.089502,28.03,-489.934199,-489.926383,-489.925439,-489.96726,9
28757,c1c(oc(n1)O)NC=N,2.6157,66.07,-0.2241,0.0164,0.2405,0.102224,28.64,-470.032538,-470.02461,-470.023665,-470.06597,9
28758,c1c([nH]c(n1)O)NC=O,5.3636,68.01,-0.1925,0.0032,0.1957,0.102052,29.573,-470.062127,-470.053906,-470.052962,-470.09609,9
28759,c1c(oc(n1)O)NC=O,3.2427,61.95,-0.2338,0.0043,0.2382,0.089979,27.388,-489.93388,-489.926159,-489.925215,-489.967752,9
28760,OC1=NC=C(OC=N)O1,2.8387,63.19,-0.2316,0.0008,0.2324,0.089303,27.415,-489.901493,-489.893727,-489.892783,-489.935462,9
28761,CC1=CC=C2C3CC3N12,1.8067,83.96,-0.1899,0.0231,0.213,0.149267,29.279,-364.788071,-364.780644,-364.7797,-364.819904,9
28762,CC1=CN=C2C3CC3N12,3.6135,78.81,-0.2089,0.0085,0.2175,0.137924,28.045,-380.845725,-380.838512,-380.837568,-380.877356,9
28763,NC1=CC=C2C3CC3N12,1.5812,80.6,-0.1697,0.0286,0.1983,0.138524,29.017,-380.832624,-380.82542,-380.824476,-380.863973,9
28764,OC1=CC=C2C3CC3N12,1.0734,76.05,-0.1796,0.0283,0.2079,0.126072,27.985,-400.710413,-400.703484,-400.70254,-400.741495,9
28765,OC1=CN=C2C3CC3N12,2.6029,71.13,-0.1983,0.0115,0.2098,0.114626,26.762,-416.766486,-416.759745,-416.758801,-416.797469,9
28766,OC1=NC=C2C3CC3N12,2.5077,71.6,-0.1987,0.0232,0.2219,0.115181,26.398,-416.77553,-416.768927,-416.767983,-416.806471,9
28767,Cc1ccc2n1CC=C2,1.7854,88.56,-0.178,-0.0064,0.1716,0.149999,29.492,-364.869097,-364.861576,-364.860632,-364.900913,9
28768,Cc1cnc2n1CC=C2,3.9316,83.04,-0.196,-0.0199,0.1761,0.138887,28.123,-380.927958,-380.920677,-380.919733,-380.959598,9
28769,Cc1ncc2n1CC=C2,3.6088,83.25,-0.1956,-0.0171,0.1785,0.138845,28.146,-380.928562,-380.921249,-380.920305,-380.960315,9
28770,c1cc(n2c1C=CC2)N,2.0005,85.91,-0.163,-0.0006,0.1624,0.139207,29.273,-380.913579,-380.906208,-380.905264,-380.945114,9
28771,c1cc(n2c1C=CC2)O,0.9805,81.24,-0.1683,-0.002,0.1663,0.126717,28.396,-400.791813,-400.784648,-400.783703,-400.823155,9
28772,c1c(n2c(n1)C=CC2)O,3.0227,75.92,-0.1862,-0.0169,0.1693,0.115513,27.005,-416.848938,-416.842018,-416.841074,-416.880121,9
28773,c1c2n(c(n1)O)CC=C2,2.2844,75.86,-0.188,-0.0143,0.1738,0.116178,26.483,-416.858418,-416.851728,-416.850784,-416.889374,9
28774,Cc1ccc2n1C=CC2,1.4753,87.04,-0.1904,0.0006,0.191,0.149759,29.696,-364.865436,-364.857891,-364.856946,-364.897252,9
28775,Cc1cnc2n1C=CC2,3.3885,81.61,-0.2063,-0.0115,0.1948,0.138463,28.434,-380.924537,-380.917199,-380.916255,-380.956215,9
28776,Cc1cnc2n1cco2,4.335,72.71,-0.2106,0.0043,0.2149,0.115147,26.631,-416.849115,-416.842195,-416.84125,-416.880391,9
28777,Cc1ncc2n1C=CC2,3.4751,82.07,-0.2067,-0.0115,0.1952,0.138561,28.347,-380.924861,-380.917505,-380.916561,-380.956682,9
28778,c1cc(n2c1CC=C2)N,1.0003,83.02,-0.1845,0.005,0.1894,0.138829,29.404,-380.909296,-380.901769,-380.900824,-380.941295,9
28779,c1c(n2c(n1)CC=C2)N,2.9966,77.76,-0.1978,-0.0075,0.1903,0.127554,28.154,-396.967657,-396.960381,-396.959437,-396.999323,9
28780,c1coc2n1c(cn2)N,3.7689,68.48,-0.212,0.007,0.219,0.104115,26.391,-432.892154,-432.8852,-432.884256,-432.923793,9
28781,c1cc(n2c1CC=C2)O,0.5329,78.76,-0.1785,0.0057,0.1843,0.126252,28.692,-400.787111,-400.779823,-400.778879,-400.818613,9
28782,c1c(n2c(n1)CC=C2)O,2.4728,73.61,-0.1962,-0.0076,0.1886,0.114968,27.373,-416.844523,-416.837487,-416.836543,-416.875823,9
28783,c1cn2c(cnc2[nH]1)O,3.5014,69.18,-0.1873,0.0257,0.213,0.103531,27.424,-432.901252,-432.894077,-432.893133,-432.932685,9
28784,c1coc2n1c(cn2)O,3.5722,64.74,-0.1977,0.0064,0.2041,0.091437,25.731,-452.767197,-452.760453,-452.759509,-452.798332,9
28785,c1c2n(c(n1)O)C=CC2,2.2369,73.89,-0.1975,-0.006,0.1915,0.115787,26.744,-416.853774,-416.847029,-416.846085,-416.884765,9
28786,Cc1ccc2n1CCC2,2.1218,87.27,-0.1829,0.0541,0.2369,0.174022,31.0,-366.072549,-366.064526,-366.063582,-366.105033,9
28787,Cc1ccc2n1CCN2,2.7266,83.53,-0.1702,0.0563,0.2265,0.162499,30.594,-382.108321,-382.100346,-382.099402,-382.140784,9
28788,Cc1ccc2n1CCO2,2.9668,79.44,-0.1737,0.0545,0.2282,0.149864,29.667,-401.984581,-401.976741,-401.975797,-402.016979,9
28789,Cc1cnc2n1CCO2,5.0348,74.35,-0.1945,0.0441,0.2386,0.138847,28.236,-418.047512,-418.039895,-418.038951,-418.079793,9
28790,Cc1ncc2n1CCO2,4.6663,74.92,-0.1922,0.0406,0.2329,0.138652,28.363,-418.043212,-418.035583,-418.034639,-418.075525,9
28791,c1cc(n2c1CCC2)N,1.6431,83.49,-0.1724,0.061,0.2334,0.163209,30.724,-382.116463,-382.108553,-382.107609,-382.148768,9
28792,c1cc2n(c1N)CCN2,2.5207,79.66,-0.1651,0.0622,0.2274,0.151708,30.272,-398.152032,-398.144187,-398.143242,-398.184306,9
28793,c1cc2n(c1N)CCO2,2.3993,75.39,-0.1713,0.0569,0.2282,0.138957,29.418,-418.028173,-418.020358,-418.019414,-418.06068,9
28794,c1c(n2c(n1)OCC2)N,4.6187,70.41,-0.1876,0.0472,0.2348,0.127899,28.003,-434.090476,-434.082868,-434.081924,-434.122884,9
28795,c1cc(n2c1CCC2)O,1.006,79.26,-0.1712,0.0658,0.237,0.150623,29.963,-401.994758,-401.987073,-401.986129,-402.026755,9
28796,c1cc(n2c1NCC2)O,1.7722,75.43,-0.162,0.0671,0.2291,0.139119,29.545,-418.02984,-418.022196,-418.021252,-418.061846,9
28797,c1cc2n(c1O)CCO2,2.1498,71.32,-0.1638,0.0672,0.231,0.126357,28.742,-437.905465,-437.897878,-437.896934,-437.937533,9
28798,c1c(n2c(n1)CCC2)O,2.9386,74.56,-0.1896,0.0519,0.2414,0.139452,28.629,-418.053987,-418.046507,-418.045562,-418.085895,9
28799,c1c(n2c(n1)NCC2)O,3.1863,70.76,-0.1713,0.0641,0.2354,0.128043,28.257,-434.092932,-434.08551,-434.084566,-434.124744,9
28800,c1c(n2c(n1)OCC2)O,4.2174,66.5,-0.1845,0.0561,0.2407,0.115348,27.237,-453.967191,-453.959862,-453.958918,-453.999106,9
28801,c1c2n(c(n1)O)CCC2,2.8359,74.33,-0.1921,0.0557,0.2478,0.140089,28.119,-418.062389,-418.055172,-418.054228,-418.094007,9
28802,c1c2n(c(n1)O)CCN2,3.3319,70.72,-0.1821,0.0576,0.2397,0.128593,27.675,-434.097062,-434.08992,-434.088976,-434.128621,9
28803,c1c2n(c(n1)O)CCO2,3.4652,66.87,-0.1848,0.0574,0.2422,0.115856,26.816,-453.971805,-453.964763,-453.963819,-454.003357,9
28804,Cc1cccc(=O)cc1,4.7318,90.29,-0.2294,-0.0732,0.1562,0.137633,29.927,-384.744797,-384.73688,-384.735935,-384.777538,9
28805,Cc1cccc(=O)cn1,4.0061,86.62,-0.2351,-0.0805,0.1547,0.12489,29.46,-400.787861,-400.779926,-400.778982,-400.820839,9
28806,Cc1cccc(=O)nc1,5.1251,82.81,-0.246,-0.0748,0.1712,0.125035,29.354,-400.793148,-400.7853,-400.784355,-400.82568,9
28807,CC1=CC=NC(=N)C=N1,3.0452,83.73,-0.2416,-0.0714,0.1702,0.125299,29.415,-396.948421,-396.940553,-396.939609,-396.980958,9
28808,CC1=CC=NC(=N)N=C1,5.358,81.2,-0.2507,-0.0819,0.1687,0.125589,29.196,-396.946864,-396.939114,-396.93817,-396.979158,9
28809,Cc1ccc(=O)ncc1,5.4311,82.5,-0.2453,-0.0759,0.1694,0.125117,29.28,-400.793597,-400.785794,-400.78485,-400.826051,9
28810,Cc1ccnc(=O)cn1,4.127,78.07,-0.2445,-0.0785,0.166,0.112824,28.605,-416.842168,-416.834408,-416.833463,-416.874629,9
28811,Cc1ccnc(=O)nc1,6.1485,75.67,-0.2517,-0.0881,0.1637,0.11341,28.212,-416.847338,-416.839742,-416.838797,-416.8795,9
28812,CC1=CN=CC(=N)C=N1,1.1048,87.51,-0.235,-0.0714,0.1636,0.125078,29.534,-396.936059,-396.928158,-396.927214,-396.968692,9
28813,CC1=CN=CC(=N)N=C1,3.3223,83.81,-0.2399,-0.0722,0.1677,0.125406,29.404,-396.944445,-396.936565,-396.935621,-396.976976,9
28814,Cc1ccc(=O)cnc1,4.4384,86.5,-0.2358,-0.0835,0.1523,0.12504,29.385,-400.785253,-400.777279,-400.776335,-400.818512,9
28815,Cc1cncc(=O)cn1,2.7181,82.72,-0.247,-0.0879,0.1591,0.11252,28.805,-416.827023,-416.819148,-416.818204,-416.859842,9
28816,Cc1cncc(=O)nc1,4.0876,78.24,-0.2445,-0.0789,0.1656,0.112958,28.585,-416.83843,-416.830664,-416.82972,-416.870869,9
28817,CC1=NC=CC(=N)C=N1,1.4432,85.77,-0.2375,-0.0737,0.1638,0.125139,29.57,-396.945135,-396.937211,-396.936266,-396.977764,9
28818,CC1=NC=CC(=N)N=C1,3.0203,84.24,-0.235,-0.0825,0.1526,0.125152,29.56,-396.94308,-396.935194,-396.93425,-396.975659,9
28819,Cc1ccc(=O)ccn1,3.4064,85.07,-0.2464,-0.0892,0.1572,0.125168,29.315,-400.790474,-400.78252,-400.781576,-400.823814,9
28820,CC1=NC=CC(=O)C=N1,2.1399,80.36,-0.2455,-0.0837,0.1618,0.112654,28.798,-416.838801,-416.830949,-416.830005,-416.871435,9
28821,Cc1cnc(=O)ccn1,3.8568,78.2,-0.2507,-0.0865,0.1642,0.112721,28.709,-416.838684,-416.830928,-416.829984,-416.871112,9
28822,CC1=NC=NC(=N)C=C1,3.2836,82.72,-0.2449,-0.0778,0.1671,0.12554,29.391,-396.951377,-396.943513,-396.942568,-396.983945,9
28823,CC1=NC=NC(=N)C=N1,1.6377,77.28,-0.249,-0.0775,0.1715,0.113646,28.499,-413.00544,-412.997687,-412.996743,-413.037873,9
28824,CC1=NC=NC(=N)N=C1,4.159,75.94,-0.2511,-0.0921,0.1591,0.113543,28.476,-412.997442,-412.989749,-412.988805,-413.029769,9
28825,Cc1ccc(=O)ncn1,4.898,76.51,-0.2505,-0.084,0.1666,0.113083,28.55,-416.846038,-416.838301,-416.837357,-416.878454,9
28826,CC1=NC=NC(=O)C=N1,3.2223,71.86,-0.2485,-0.0859,0.1627,0.101149,27.695,-432.898579,-432.890925,-432.889981,-432.930958,9
28827,Cc1cnc(=O)ncn1,5.2982,70.64,-0.2539,-0.0995,0.1544,0.101288,27.525,-432.896925,-432.88937,-432.888426,-432.92915,9
28828,c1cc(ccc(=O)c1)N,6.3052,89.25,-0.2051,-0.0617,0.1434,0.126863,29.902,-400.799298,-400.791634,-400.79069,-400.831484,9
28829,c1cc(=O)cnc(c1)N,5.7204,86.53,-0.2094,-0.0745,0.1349,0.114348,29.343,-416.848463,-416.840725,-416.839781,-416.881462,9
28830,c1cc(cnc(=O)c1)N,6.6432,82.65,-0.2169,-0.0663,0.1506,0.114146,29.403,-416.845755,-416.838146,-416.837202,-416.877761,9
28831,NC1=CC=NC(=N)N=C1,6.3174,79.84,-0.2298,-0.0688,0.161,0.114923,29.125,-413.002618,-412.995107,-412.994163,-413.03446,9
28832,c1cc(=O)nccc1N,6.9879,81.26,-0.2266,-0.064,0.1627,0.114479,29.224,-416.850129,-416.842541,-416.841597,-416.882199,9
28833,c1cnc(=O)cnc1N,6.2057,77.46,-0.2311,-0.0696,0.1614,0.102326,28.501,-432.903058,-432.895514,-432.89457,-432.935106,9
28834,c1cnc(=O)ncc1N,7.2094,74.34,-0.2408,-0.0748,0.166,0.10267,28.201,-432.903113,-432.895736,-432.894792,-432.93483,9
28835,NC1=CN=CC(=N)C=N1,3.0815,89.46,-0.2051,-0.0731,0.132,0.114509,29.347,-412.993729,-412.986006,-412.985062,-413.026511,9
28836,NC1=CN=CC(=N)N=C1,4.3449,83.06,-0.2164,-0.0683,0.1481,0.114639,29.182,-412.994291,-412.986692,-412.985748,-413.026353,9
28837,c1cc(=O)cncc1N,6.2863,86.21,-0.2155,-0.0734,0.142,0.114258,29.323,-416.839178,-416.831473,-416.830529,-416.87169,9
28838,c1c(=O)cnc(cn1)N,5.3159,83.9,-0.2194,-0.0871,0.1324,0.101836,28.738,-432.887014,-432.879249,-432.878304,-432.920167,9
28839,c1c(cnc(=O)cn1)N,5.8045,78.32,-0.2242,-0.0748,0.1494,0.10188,28.694,-432.888335,-432.880744,-432.8798,-432.92038,9
28840,NC1=NC=CC(=N)N=C1,4.3946,82.93,-0.2179,-0.0723,0.1455,0.114863,29.276,-413.005963,-412.99836,-412.997415,-413.038106,9
28841,NC1=NC=CC(=O)C=N1,4.2084,79.28,-0.2293,-0.0808,0.1486,0.102672,28.327,-432.906782,-432.899203,-432.898259,-432.939238,9
28842,c1cnc(cnc1=O)N,5.0082,76.75,-0.2337,-0.0739,0.1598,0.102333,28.525,-432.90251,-432.894995,-432.894051,-432.934498,9
28843,NC1=NC=NC(=N)C=N1,3.5491,76.04,-0.2413,-0.0688,0.1725,0.103471,28.159,-429.073517,-429.06599,-429.065046,-429.105676,9
28844,NC1=NC=NC(=N)N=C1,5.5166,74.08,-0.2446,-0.0753,0.1693,0.10331,28.205,-429.064216,-429.056766,-429.055822,-429.096104,9
28845,c1cc(=O)ncnc1N,6.4198,74.67,-0.2415,-0.0682,0.1733,0.102821,28.285,-432.912868,-432.905349,-432.904405,-432.944916,9
28846,NC1=NC=NC(=O)C=N1,5.0481,70.15,-0.2405,-0.0759,0.1647,0.091045,27.309,-448.966937,-448.959554,-448.95861,-448.99889,9
28847,c1c(ncnc(=O)n1)N,6.6834,68.75,-0.2476,-0.082,0.1656,0.091011,27.294,-448.963936,-448.956611,-448.955666,-448.995702,9
28848,OC1=CC=CC(=N)N=C1,3.4166,82.81,-0.2184,-0.0743,0.1441,0.114138,28.848,-416.825142,-416.817641,-416.816697,-416.857256,9
28849,c1cc(ccc(=O)c1)O,5.2584,82.79,-0.2218,-0.0704,0.1514,0.114614,28.291,-420.676633,-420.669323,-420.668378,-420.708631,9
28850,c1cc(=O)cnc(c1)O,3.1092,80.27,-0.229,-0.0898,0.1392,0.102479,27.347,-436.728192,-436.72094,-436.719996,-436.760836,9
28851,c1cc(cnc(=O)c1)O,4.3438,76.59,-0.2366,-0.0785,0.1581,0.10177,27.932,-436.721523,-436.714193,-436.713248,-436.753393,9
28852,OC1=CC=NC(=N)C=C1,4.5914,82.2,-0.2248,-0.0701,0.1547,0.114775,28.334,-416.830989,-416.823649,-416.822705,-416.863118,9
28853,OC1=CC=NC(=N)C=N1,2.2672,77.65,-0.2369,-0.0783,0.1586,0.102833,27.358,-432.886968,-432.879789,-432.878845,-432.91885,9
28854,c1cc(=O)nccc1O,5.6553,75.44,-0.2446,-0.0739,0.1707,0.102246,27.531,-436.726093,-436.718899,-436.717955,-436.757902,9
28855,c1cnc(=O)cnc1O,3.8929,71.83,-0.2506,-0.0855,0.1652,0.090393,26.517,-452.780528,-452.773481,-452.772537,-452.812236,9
28856,c1cc(=O)cncc1O,4.5448,79.45,-0.2342,-0.0828,0.1514,0.102022,27.683,-436.716218,-436.708869,-436.707925,-436.748642,9
28857,OC1=NC=CC(=N)C=N1,0.9215,78.34,-0.234,-0.0816,0.1524,0.103184,27.126,-432.886765,-432.879633,-432.878689,-432.918676,9
28858,c1cc(nccc1=O)O,3.3678,77.13,-0.2446,-0.0847,0.1598,0.103062,27.023,-436.736713,-436.729569,-436.728625,-436.768843,9
28859,OC1=NC=CC(=O)C=N1,2.7794,72.85,-0.2509,-0.0916,0.1593,0.090744,26.301,-452.78097,-452.773928,-452.772984,-452.812869,9
28860,OC1=NC=NC(=N)C=C1,2.9473,75.8,-0.2475,-0.0778,0.1697,0.103492,27.014,-432.897535,-432.890408,-432.889464,-432.929495,9
28861,OC1=NC=NC(=N)C=N1,1.9554,70.16,-0.2564,-0.0805,0.1758,0.091581,26.079,-448.947555,-448.940579,-448.939634,-448.979252,9
28862,c1cc(=O)ncnc1O,4.4241,69.3,-0.2555,-0.0824,0.1731,0.090981,26.211,-452.79159,-452.784606,-452.783661,-452.82327,9
28863,OC1=NC=NC(=O)C=N1,2.9839,64.6,-0.255,-0.0884,0.1665,0.079118,25.258,-468.840314,-468.833461,-468.832517,-468.871872,9
28864,Cc1cccc(c1C)N,1.5425,91.41,-0.1947,0.0126,0.2073,0.172278,34.839,-366.093244,-366.084344,-366.0834,-366.126175,9
28865,Cc1cncc(c1C)N,3.3242,87.02,-0.2073,-0.0079,0.1994,0.160717,33.726,-382.14302,-382.134214,-382.13327,-382.176011,9
28866,Cc1c(ncnc1N)C,3.5679,82.28,-0.2277,-0.0112,0.2165,0.149187,32.789,-398.210928,-398.202251,-398.201306,-398.243903,9
28867,Cc1cccc(c1C)O,1.805,86.58,-0.2112,0.0057,0.2169,0.1596,33.796,-385.972073,-385.96326,-385.962316,-386.005191,9
28868,Cc1c(nccc1O)C,2.8139,82.12,-0.2405,-0.0028,0.2377,0.148146,32.561,-402.025763,-402.017136,-402.016192,-402.058876,9
28869,Cc1cncc(c1C)O,3.9793,82.24,-0.2244,-0.0154,0.209,0.148019,32.7,-402.020226,-402.011501,-402.010557,-402.05346,9
28870,Cc1ccnc(c1C)O,1.4766,82.37,-0.2236,-0.0137,0.2099,0.148559,32.172,-402.036507,-402.027951,-402.027007,-402.069677,9
28871,Cc1c(ncnc1O)C,1.6248,77.67,-0.2483,-0.0229,0.2254,0.136928,31.112,-418.09303,-418.084574,-418.083629,-418.126295,9
28872,Cc1cccc(c1N)N,1.27,88.29,-0.184,0.0219,0.2059,0.162008,33.998,-382.145807,-382.137276,-382.136332,-382.178226,9
28873,Cc1c(c(ncn1)N)N,3.6301,79.79,-0.2081,-0.0075,0.2006,0.138847,31.917,-414.261011,-414.25273,-414.251786,-414.293442,9
28874,Cc1cccc(c1N)O,1.2669,84.07,-0.1872,0.018,0.2052,0.148904,33.604,-402.024891,-402.016394,-402.01545,-402.057257,9
28875,Cc1c(c(ccn1)O)N,2.9187,80.09,-0.2006,0.0053,0.2059,0.137413,32.406,-418.077467,-418.069164,-418.06822,-418.109758,9
28876,Cc1ccnc(c1N)O,1.9843,80.02,-0.197,-0.0026,0.1945,0.13793,31.988,-418.087679,-418.079502,-418.078558,-418.119911,9
28877,Cc1c(c(ncn1)O)N,2.6525,75.67,-0.2121,-0.0136,0.1985,0.126259,30.947,-434.143203,-434.135139,-434.134195,-434.175465,9
28878,Cc1c(cccc1N)N,2.1902,88.41,-0.1863,0.0216,0.2079,0.161606,34.591,-382.144366,-382.135685,-382.134741,-382.176932,9
28879,Cc1c(cccc1O)N,2.6738,83.7,-0.1956,0.0153,0.2108,0.148939,33.519,-402.023048,-402.014509,-402.013565,-402.055637,9
28880,Cc1c(ccnc1O)N,2.7389,79.49,-0.2196,0.0046,0.2242,0.138084,32.01,-418.091269,-418.083072,-418.082127,-418.123587,9
28881,Cc1c(cncc1N)N,3.6657,84.26,-0.1967,-0.0006,0.1961,0.15004,33.449,-398.193354,-398.184799,-398.183855,-398.225905,9
28882,Cc1c(cncc1O)N,4.4832,79.6,-0.2064,-0.0073,0.1991,0.137337,32.415,-418.070517,-418.06209,-418.061146,-418.103108,9
28883,Cc1c(ncnc1N)N,3.7472,79.46,-0.2177,0.0041,0.2218,0.139009,32.259,-414.27103,-414.262709,-414.261765,-414.303483,9
28884,Cc1c(ncnc1O)N,2.2746,74.98,-0.2272,-0.0035,0.2237,0.126696,30.823,-434.154611,-434.146543,-434.145598,-434.186968,9
28885,Cc1cccc(c1O)N,1.4968,84.23,-0.1864,0.0172,0.2036,0.148701,33.801,-402.024752,-402.0161,-402.015156,-402.057363,9
28886,Cc1cncc(c1O)N,3.2938,79.86,-0.2016,0.002,0.2036,0.137456,32.465,-418.075001,-418.066579,-418.065634,-418.107457,9
28887,Cc1c(c(ncn1)N)O,3.3155,75.65,-0.2141,-0.0095,0.2047,0.125559,31.761,-434.139479,-434.131055,-434.130111,-434.172162,9
28888,Cc1cccc(c1O)O,2.6431,79.14,-0.2036,0.0107,0.2143,0.136186,32.561,-421.904552,-421.896037,-421.895093,-421.937283,9
28889,Cc1c(c(ccn1)O)O,2.4696,74.98,-0.2243,-0.0019,0.2224,0.124752,31.3,-437.956982,-437.948682,-437.947737,-437.989602,9
28890,Cc1cncc(c1O)O,4.3085,74.87,-0.2219,-0.0057,0.2162,0.124959,31.245,-437.953087,-437.944858,-437.943913,-437.985494,9
28891,Cc1ccnc(c1O)O,0.2207,75.34,-0.2139,-0.0093,0.2046,0.125335,30.875,-437.967129,-437.95904,-437.958096,-437.999609,9
28892,Cc1c(c(ncn1)O)O,2.1486,71.1,-0.2319,-0.021,0.2109,0.113615,29.839,-454.021053,-454.013067,-454.012123,-454.053649,9
28893,Cc1c(cccc1O)O,2.5973,79.08,-0.2072,0.0087,0.2159,0.136208,32.536,-421.900921,-421.892472,-421.891528,-421.933607,9
28894,Cc1c(ccnc1N)O,3.0151,79.44,-0.2107,0.004,0.2147,0.137856,32.052,-418.083663,-418.075428,-418.074483,-418.116058,9
28895,Cc1c(ccnc1O)O,1.5159,74.81,-0.2284,-0.0047,0.2237,0.125559,30.631,-437.96854,-437.960501,-437.959557,-438.001137,9
28896,Cc1c(cncc1O)O,4.9357,75.03,-0.2184,-0.0143,0.2041,0.124532,31.48,-437.9469,-437.93853,-437.937586,-437.979665,9
28897,Cc1c(ncnc1O)O,0.2185,70.61,-0.2446,-0.0148,0.2298,0.114522,29.039,-454.035626,-454.027767,-454.026823,-454.069016,9
28898,Cc1cccc(c1C)C,0.6138,93.99,-0.2271,0.0077,0.2348,0.18285,35.063,-350.041696,-350.032469,-350.031525,-350.075436,9
28899,Cc1cccc(c1N)C,1.6932,91.46,-0.1935,0.0168,0.2103,0.172342,34.765,-366.095368,-366.086541,-366.085597,-366.128101,9
28900,Cc1cccc(c1O)C,1.411,86.98,-0.21,0.0106,0.2206,0.159537,33.818,-385.975007,-385.966155,-385.965211,-386.008103,9
28901,Cc1cncc(c1C)C,2.8773,89.39,-0.2403,-0.014,0.2263,0.171385,33.94,-366.092294,-366.083182,-366.082238,-366.126032,9
28902,Cc1cncc(c1O)C,3.0169,82.36,-0.2388,-0.0014,0.2374,0.148379,32.451,-402.026368,-402.017744,-402.0168,-402.059305,9
28903,Cc1ccnc(c1C)C,2.4394,89.6,-0.2381,-0.01,0.228,0.171092,34.075,-366.094066,-366.084893,-366.083949,-366.128117,9
28904,Cc1ccnc(c1N)C,3.1657,87.38,-0.2046,-0.0033,0.2013,0.160609,33.769,-382.147012,-382.138288,-382.137344,-382.179775,9
28905,Cc1ccnc(c1O)C,1.5565,82.88,-0.223,-0.0099,0.2131,0.147875,32.736,-402.026254,-402.017535,-402.016591,-402.059376,9
28906,Cc1c(ncnc1C)C,2.896,84.81,-0.2392,-0.023,0.2162,0.15932,33.154,-382.149561,-382.140452,-382.139508,-382.183672,9
28907,Cc1c(c(ncn1)C)N,3.8163,82.93,-0.2179,-0.0197,0.1982,0.148764,32.891,-398.201788,-398.193128,-398.192183,-398.234633,9
28908,Cc1c(c(ncn1)C)O,3.0025,78.48,-0.2381,-0.0269,0.2112,0.136003,31.844,-418.079481,-418.070817,-418.069873,-418.112749,9
28909,c1cc(c(c(c1)O)N)N,0.2157,80.77,-0.1837,0.0279,0.2116,0.138491,32.96,-418.075838,-418.067599,-418.066655,-418.107896,9
28910,c1cnc(c(c1N)N)O,2.0141,76.54,-0.1972,0.0102,0.2074,0.127705,31.237,-434.140682,-434.132813,-434.131869,-434.172525,9
28911,c1nc(c(c(n1)O)N)N,2.2042,72.32,-0.2055,0.0026,0.2082,0.116298,30.06,-450.202521,-450.194819,-450.193875,-450.234317,9
28912,c1cc(c(c(c1)O)O)N,2.9653,75.64,-0.203,0.0163,0.2193,0.126039,31.451,-437.95452,-437.946465,-437.945521,-437.986853,9
28913,c1c(c(c(cn1)O)O)N,3.8821,71.04,-0.2215,-0.0027,0.2188,0.114566,30.102,-454.002562,-453.994592,-453.993648,-454.03527,9
28914,c1cnc(c(c1N)O)O,1.6105,72.39,-0.2032,0.0096,0.2128,0.114715,30.866,-454.019621,-454.011822,-454.010878,-454.051344,9
28915,c1nc(c(c(n1)O)O)N,1.9435,68.25,-0.2112,0.0032,0.2144,0.103221,29.793,-470.080473,-470.072794,-470.07185,-470.112192,9
28916,c1cc(c(c(c1)O)N)O,2.8389,75.17,-0.2078,0.0103,0.2182,0.126067,31.185,-437.955019,-437.94692,-437.945976,-437.987827,9
28917,c1cnc(c(c1O)N)O,1.6074,70.76,-0.2326,-0.0036,0.229,0.115347,29.414,-454.019337,-454.011642,-454.010698,-454.051566,9
28918,c1nc(c(c(n1)O)N)O,1.4736,68.56,-0.2059,-0.0011,0.2048,0.103738,29.081,-470.083019,-470.075574,-470.07463,-470.114587,9
28919,c1cc(c(c(c1)N)N)N,1.2139,84.94,-0.1807,0.0317,0.2124,0.151594,33.402,-398.195671,-398.187425,-398.18648,-398.227695,9
28920,c1cc(c(c(c1)N)O)N,1.1791,80.94,-0.1873,0.0249,0.2123,0.137714,33.466,-418.074662,-418.066048,-418.065104,-418.108075,9
28921,c1c(c(c(cn1)N)O)N,2.4853,76.16,-0.2012,0.0054,0.2065,0.127096,31.378,-434.124728,-434.1166,-434.115655,-434.157078,9
28922,c1cnc(c(c1O)N)N,2.0849,76.92,-0.1913,0.0135,0.2048,0.127341,31.558,-434.134844,-434.126884,-434.125939,-434.16672,9
28923,c1cnc(c(c1O)O)N,2.3223,71.85,-0.2143,0.0054,0.2197,0.114776,30.299,-454.013143,-454.005339,-454.004394,-454.045118,9
28924,c1cc(c(c(c1)O)O)O,2.1211,71.23,-0.2132,0.0087,0.2219,0.11369,30.331,-457.83112,-457.823489,-457.822545,-457.862767,9
28925,c1c(c(c(cn1)O)O)O,4.2765,67.4,-0.2248,-0.0144,0.2103,0.101829,29.413,-473.875705,-473.868071,-473.867127,-473.907516,9
28926,c1cnc(c(c1O)O)O,1.3441,67.48,-0.218,0.0004,0.2184,0.102384,29.382,-473.897259,-473.889725,-473.88878,-473.928886,9
28927,c1nc(c(c(n1)O)O)O,1.286,63.97,-0.226,-0.009,0.217,0.09121,27.878,-489.95634,-489.949111,-489.948167,-489.987808,9
28928,Cc1cccn1C2CC2,2.0055,87.3,-0.1919,0.0428,0.2348,0.172067,32.711,-366.033929,-366.025412,-366.024468,-366.068209,9
28929,Cc1cncn1C2CC2,4.1173,81.28,-0.2104,0.0334,0.2437,0.16102,31.214,-382.097371,-382.089076,-382.088132,-382.130584,9
28930,Cc1nccn1C2CC2,3.7894,82.51,-0.2106,0.0314,0.2419,0.1608,31.421,-382.096804,-382.088484,-382.08754,-382.130506,9
28931,c1cc(n(c1)C2CC2)N,2.3257,82.48,-0.1698,0.0569,0.2267,0.161105,32.558,-382.08196,-382.073541,-382.072596,-382.115137,9
28932,c1cc(n(c1)C2CC2)O,1.1258,79.18,-0.1797,0.0555,0.2352,0.148246,31.927,-401.958353,-401.949964,-401.94902,-401.992279,9
28933,c1c(n(cn1)C2CC2)O,3.2756,73.73,-0.1977,0.0419,0.2396,0.137461,30.163,-418.019013,-418.011014,-418.01007,-418.052019,9
28934,c1cn(c(n1)O)C2CC2,2.4946,74.46,-0.2009,0.0447,0.2455,0.13767,30.023,-418.028249,-418.020373,-418.019429,-418.061513,9
28935,Cc1cccn1CC#C,1.7129,84.4,-0.1954,0.0293,0.2247,0.147147,33.177,-364.812409,-364.803511,-364.802567,-364.846451,9
28936,Cc1cccn1CC#N,3.1358,79.57,-0.2099,0.0093,0.2191,0.136817,31.132,-380.917861,-380.909327,-380.908383,-380.951805,9
28937,Cc1cncn1CC#C,3.7875,79.7,-0.2149,0.0195,0.2344,0.136056,31.743,-380.872384,-380.863703,-380.862759,-380.906238,9
28938,Cc1cncn1CC#N,3.473,74.98,-0.2297,-0.0011,0.2286,0.125641,29.752,-396.976573,-396.968245,-396.967301,-397.010287,9
28939,Cc1nccn1CC#C,3.4644,79.68,-0.2148,0.0198,0.2347,0.135761,31.925,-380.874282,-380.865512,-380.864568,-380.908608,9
28940,Cc1nccn1CC#N,3.622,75.0,-0.2301,-0.0007,0.2294,0.125353,29.926,-396.97853,-396.970114,-396.96917,-397.012864,9
28941,C#CCn1cccc1N,1.6564,80.8,-0.179,0.0324,0.2113,0.136336,32.931,-380.859046,-380.850317,-380.849373,-380.892805,9
28942,c1cc(n(c1)CC#N)N,2.8015,76.01,-0.1999,0.0148,0.2147,0.125952,30.836,-396.965214,-396.956785,-396.95584,-396.999492,9
28943,C#CCn1cccc1O,1.0348,76.6,-0.1835,0.036,0.2196,0.123463,32.307,-400.736029,-400.727268,-400.726324,-400.770511,9
28944,c1cc(n(c1)CC#N)O,3.6654,71.8,-0.1979,0.0154,0.2133,0.11311,30.255,-416.842012,-416.833612,-416.832668,-416.876267,9
28945,C#CCn1cncc1O,2.9977,72.09,-0.2027,0.0248,0.2275,0.112361,30.791,-416.793984,-416.785477,-416.784532,-416.828204,9
28946,c1c(n(cn1)CC#N)O,3.5806,67.43,-0.2174,0.004,0.2214,0.10197,28.773,-432.898597,-432.890468,-432.889524,-432.932466,9
28947,C#CCn1ccnc1O,2.127,72.11,-0.2057,0.0274,0.2331,0.112861,30.412,-416.805349,-416.797081,-416.796136,-416.839469,9
28948,c1cn(c(n1)O)CC#N,3.0852,67.36,-0.2208,0.0057,0.2266,0.102463,28.404,-432.90993,-432.902039,-432.901095,-432.943586,9
28949,Cc1cccn1CC=O,1.1101,79.92,-0.2045,-0.0389,0.1655,0.146793,32.173,-401.993007,-401.984036,-401.983092,-402.027947,9
28950,Cc1cncn1CC=O,1.6702,75.14,-0.224,-0.0483,0.1756,0.135643,30.78,-418.052347,-418.043587,-418.042642,-418.087088,9
28951,Cc1nccn1CC=O,1.969,75.22,-0.2237,-0.0476,0.1761,0.135308,30.982,-418.054345,-418.045472,-418.044528,-418.089904,9
28952,c1cc(n(c1)CC=O)N,1.7926,76.52,-0.1977,-0.0196,0.1781,0.136209,31.795,-418.039141,-418.030474,-418.02953,-418.072995,9
28953,c1cc(n(c1)CC=O)O,2.5752,72.32,-0.1927,-0.0333,0.1594,0.123139,31.284,-437.917507,-437.90874,-437.907796,-437.952342,9
28954,c1c(n(cn1)CC=O)O,1.396,67.46,-0.2117,-0.0418,0.17,0.111986,29.809,-453.974889,-453.966366,-453.965421,-454.009571,9
28955,c1cn(c(n1)O)CC=O,0.9214,67.58,-0.2146,-0.0426,0.172,0.112504,29.429,-453.985965,-453.977687,-453.976743,-454.020266,9
28956,Cc1ccccc1C#C,0.4858,92.93,-0.2279,-0.0278,0.2001,0.136439,31.479,-347.601615,-347.593402,-347.592457,-347.634326,9
28957,Cc1ccccc1C#N,4.2589,85.94,-0.2595,-0.0495,0.21,0.126354,29.228,-363.708036,-363.700186,-363.699242,-363.740712,9
28958,Cc1cccnc1C#C,2.3527,88.62,-0.2386,-0.0413,0.1973,0.124792,30.333,-363.647017,-363.638971,-363.638027,-363.679651,9
28959,Cc1cccnc1C#N,5.4715,81.54,-0.2707,-0.0639,0.2068,0.114519,28.225,-379.751824,-379.744095,-379.74315,-379.784506,9
28960,Cc1ccncc1C#C,2.4113,88.18,-0.241,-0.0406,0.2004,0.124868,30.352,-363.649988,-363.641881,-363.640937,-363.682799,9
28961,Cc1ccncc1C#N,3.9099,81.27,-0.2746,-0.063,0.2116,0.114651,28.186,-379.754796,-379.747035,-379.746091,-379.787585,9
28962,Cc1cnccc1C#C,2.1853,87.87,-0.252,-0.0493,0.2027,0.124928,30.293,-363.648626,-363.640563,-363.639619,-363.681289,9
28963,Cc1cnccc1C#N,1.832,81.15,-0.2734,-0.0722,0.2012,0.114636,28.188,-379.752544,-379.744805,-379.743861,-379.785212,9
28964,Cc1cncnc1C#C,2.8049,83.21,-0.2543,-0.0625,0.1918,0.113116,29.3,-379.697288,-379.68933,-379.688386,-379.729976,9
28965,Cc1cncnc1C#N,3.5242,76.4,-0.2755,-0.0864,0.1891,0.102673,27.308,-395.799346,-395.791678,-395.790733,-395.83213,9
28966,Cc1c(cccn1)C#C,1.5203,88.64,-0.2384,-0.0402,0.1982,0.124705,30.446,-363.65131,-363.643221,-363.642277,-363.684046,9
28967,Cc1c(cccn1)C#N,3.3452,81.71,-0.2708,-0.0628,0.208,0.114479,28.275,-379.756278,-379.748521,-379.747577,-379.789062,9
28968,Cc1c(nccn1)C#C,0.6171,84.97,-0.2496,-0.0595,0.1901,0.112712,29.462,-379.693667,-379.685712,-379.684768,-379.72636,9
28969,Cc1c(nccn1)C#N,3.8079,77.92,-0.272,-0.0828,0.1892,0.102313,27.42,-395.79665,-395.788986,-395.788042,-395.829476,9
28970,Cc1c(cncn1)C#C,2.2352,83.5,-0.2504,-0.0518,0.1986,0.113001,29.445,-379.702572,-379.694552,-379.693608,-379.735453,9
28971,Cc1c(cncn1)C#N,1.9265,76.69,-0.2727,-0.0754,0.1973,0.102644,27.342,-395.805832,-395.798106,-395.797162,-395.838993,9
28972,C#Cc1ccccc1N,1.5514,90.87,-0.2003,-0.0207,0.1796,0.125796,31.365,-363.655309,-363.647451,-363.646507,-363.687217,9
28973,c1ccc(c(c1)C#N)N,4.1713,83.94,-0.2205,-0.0409,0.1796,0.115662,29.205,-379.762421,-379.754917,-379.753973,-379.79419,9
28974,C#Cc1c(cccn1)N,3.2978,87.11,-0.2099,-0.0364,0.1735,0.114087,30.224,-379.700478,-379.692791,-379.691847,-379.73231,9
28975,c1cc(c(nc1)C#N)N,5.6998,80.04,-0.2322,-0.0574,0.1748,0.103772,28.215,-395.806096,-395.798723,-395.797779,-395.837809,9
28976,c1cncc(c1N)C#N,4.5604,78.89,-0.2445,-0.0496,0.1949,0.103991,28.28,-395.812764,-395.805261,-395.804317,-395.84465,9
28977,C#Cc1ccncc1N,2.9363,86.13,-0.2132,-0.0417,0.1716,0.114198,30.218,-379.701425,-379.693707,-379.692763,-379.73331,9
28978,c1cncc(c1C#N)N,2.2892,79.52,-0.2327,-0.0627,0.17,0.103852,28.219,-395.806282,-395.798875,-395.797931,-395.838054,9
28979,C#Cc1c(cncn1)N,3.9224,82.02,-0.2247,-0.0565,0.1682,0.102347,29.226,-395.749868,-395.742269,-395.741325,-395.781735,9
28980,c1c(c(ncn1)C#N)N,4.279,75.28,-0.2465,-0.0785,0.168,0.091855,27.35,-411.853017,-411.845698,-411.844753,-411.884785,9
28981,C#Cc1cccnc1N,1.2789,86.83,-0.2092,-0.0339,0.1754,0.114281,30.298,-379.712178,-379.704453,-379.703509,-379.744055,9
28982,c1cc(c(nc1)N)C#N,2.7167,79.93,-0.2313,-0.0546,0.1767,0.103954,28.254,-395.818234,-395.810764,-395.80982,-395.850107,9
28983,C#Cc1c(nccn1)N,2.1,83.65,-0.2193,-0.0537,0.1656,0.102209,29.362,-395.754496,-395.746884,-395.74594,-395.786361,9
28984,c1cnc(c(n1)C#N)N,3.8719,76.62,-0.2425,-0.0754,0.1671,0.091667,27.468,-411.85872,-411.851282,-411.850338,-411.890695,9
28985,C#Cc1cncnc1N,3.394,81.2,-0.2295,-0.0416,0.1878,0.102507,29.45,-395.767216,-395.759375,-395.758431,-395.799425,9
28986,c1c(c(ncn1)N)C#N,2.6621,74.45,-0.2567,-0.0636,0.1931,0.09231,27.238,-411.871681,-411.864207,-411.863263,-411.903769,9
28987,C#Cc1ccccc1O,0.7816,86.01,-0.2204,-0.0302,0.1901,0.113658,29.666,-383.534806,-383.527309,-383.526365,-383.566526,9
28988,c1ccc(c(c1)C#N)O,3.4122,79.08,-0.2447,-0.0516,0.193,0.103525,27.459,-399.639536,-399.632408,-399.631464,-399.671112,9
28989,C#Cc1c(cccn1)O,1.2429,82.12,-0.2306,-0.0463,0.1844,0.101976,28.489,-399.579532,-399.572216,-399.571271,-399.611169,9
28990,c1cc(c(nc1)C#N)O,4.2958,75.05,-0.2579,-0.0684,0.1895,0.091679,26.414,-415.682652,-415.675675,-415.674731,-415.71416,9
28991,C#Cc1cnccc1O,2.2511,81.02,-0.2429,-0.0405,0.2024,0.102286,28.386,-399.584333,-399.577004,-399.57606,-399.616013,9
28992,c1cncc(c1O)C#N,2.4988,74.25,-0.2745,-0.0628,0.2116,0.092029,26.261,-415.68748,-415.680504,-415.67956,-415.719026,9
28993,C#Cc1ccncc1O,3.1204,81.18,-0.2356,-0.0517,0.1839,0.102023,28.546,-399.579205,-399.571842,-399.570898,-399.610903,9
28994,C#Cc1c(cncn1)O,2.8473,76.94,-0.2485,-0.0669,0.1816,0.090222,27.505,-415.627095,-415.619866,-415.618922,-415.658762,9
28995,C#Cc1cccnc1O,1.0825,82.26,-0.2276,-0.042,0.1857,0.102327,28.414,-399.589997,-399.582677,-399.581733,-399.621692,9
28996,c1cc(c(nc1)O)C#N,4.5808,75.19,-0.2574,-0.0646,0.1928,0.092173,26.182,-415.694851,-415.687924,-415.68698,-415.726357,9
28997,C#Cc1c(nccn1)O,1.4647,79.23,-0.2384,-0.0627,0.1756,0.090229,27.461,-415.630878,-415.623686,-415.622741,-415.662553,9
28998,c1cnc(c(n1)C#N)O,5.2494,71.97,-0.2695,-0.0866,0.1829,0.079929,25.351,-431.733511,-431.726687,-431.725743,-431.765,9
28999,C#Cc1cncnc1O,1.2709,77.02,-0.2463,-0.0521,0.1942,0.090824,27.255,-415.642528,-415.635346,-415.634402,-415.674199,9
29000,c1c(c(ncn1)O)C#N,3.3943,70.11,-0.2831,-0.0758,0.2073,0.08058,25.091,-431.745658,-431.738851,-431.737907,-431.777151,9
29001,Cc1ccccc1C=O,3.2543,85.62,-0.2497,-0.0619,0.1878,0.137293,29.878,-384.777716,-384.769785,-384.768841,-384.810229,9
29002,Cc1cccnc1C=O,3.4688,81.13,-0.2505,-0.0694,0.1812,0.125512,28.818,-400.827487,-400.81976,-400.818816,-400.859788,9
29003,Cc1ccncc1C=O,4.2635,80.59,-0.2501,-0.0731,0.1771,0.125526,28.907,-400.824314,-400.81643,-400.815486,-400.856956,9
29004,Cc1cnccc1C=O,2.1672,80.42,-0.2596,-0.082,0.1776,0.125509,28.881,-400.822805,-400.814947,-400.814003,-400.855404,9
29005,Cc1cncnc1C=O,1.2562,75.6,-0.2583,-0.0903,0.168,0.11375,27.883,-416.875665,-416.868015,-416.86707,-416.907993,9
29006,Cc1c(cccn1)C=O,1.4456,80.99,-0.2544,-0.0728,0.1816,0.125376,28.968,-400.827328,-400.81945,-400.818505,-400.859979,9
29007,Cc1c(nccn1)C=O,2.3554,77.19,-0.2531,-0.0837,0.1694,0.113361,28.015,-416.87287,-416.865212,-416.864267,-416.905235,9
29008,Cc1c(cncn1)C=O,2.4462,75.64,-0.2621,-0.0842,0.1779,0.113487,28.104,-416.876753,-416.868866,-416.867921,-416.909666,9
29009,c1ccc(c(c1)C=O)N,4.0815,83.9,-0.2178,-0.0551,0.1627,0.126287,29.941,-400.830358,-400.822575,-400.82163,-400.862558,9
29010,c1cc(c(nc1)C=O)N,3.7243,80.62,-0.219,-0.0631,0.1559,0.114557,28.695,-416.88921,-416.88159,-416.880645,-416.921572,9
29011,c1cncc(c1C=O)N,3.4646,79.19,-0.2293,-0.0747,0.1546,0.114465,28.946,-416.874831,-416.867139,-416.866195,-416.907064,9
29012,c1c(c(ncn1)C=O)N,2.5048,75.59,-0.2326,-0.0828,0.1498,0.102632,27.832,-432.936438,-432.928817,-432.927872,-432.969361,9
29013,c1cc(c(nc1)N)C=O,2.2927,79.65,-0.2296,-0.0657,0.1639,0.114731,28.82,-416.887501,-416.879871,-416.878927,-416.919679,9
29014,c1cnc(c(n1)C=O)N,1.8905,76.79,-0.2331,-0.0786,0.1546,0.10316,27.434,-432.942263,-432.935039,-432.934095,-432.973887,9
29015,c1c(c(ncn1)N)C=O,4.0696,73.96,-0.2535,-0.0736,0.1799,0.102761,28.126,-432.940591,-432.932812,-432.931868,-432.973145,9
29016,c1ccc(c(c1)C=O)O,4.5999,78.61,-0.2383,-0.0573,0.181,0.114062,28.46,-420.709251,-420.701805,-420.700861,-420.741177,9
29017,c1cc(c(nc1)C=O)O,4.9922,75.09,-0.2432,-0.0664,0.1768,0.102143,27.373,-436.751875,-436.744595,-436.74365,-436.783769,9
29018,c1cncc(c1O)C=O,5.244,73.54,-0.2486,-0.0676,0.181,0.102557,27.288,-436.757006,-436.749696,-436.748752,-436.788939,9
29019,c1cncc(c1C=O)O,2.9446,73.77,-0.2517,-0.0782,0.1734,0.102298,27.389,-436.75292,-436.745592,-436.744648,-436.784864,9
29020,c1cc(c(nc1)O)C=O,4.0617,74.79,-0.2511,-0.0809,0.1703,0.103358,25.939,-436.775147,-436.768409,-436.767465,-436.806317,9
29021,c1cnc(c(n1)C=O)O,3.6619,71.21,-0.2529,-0.0838,0.1691,0.090708,25.991,-452.808897,-452.80186,-452.800916,-452.840704,9
29022,c1c(c(ncn1)O)C=O,3.0983,68.8,-0.2624,-0.0814,0.1809,0.091272,25.892,-452.820433,-452.813346,-452.812402,-452.852297,9
29023,Cc1cccccc1=O,3.7467,89.88,-0.229,-0.0734,0.1557,0.137852,29.724,-384.747163,-384.739387,-384.738443,-384.779611,9
29024,Cc1ccccnc1=O,4.4051,82.6,-0.2461,-0.0752,0.1709,0.125231,29.221,-400.795896,-400.788083,-400.787139,-400.82827,9
29025,Cc1cccncc1=O,3.7068,85.85,-0.2397,-0.0857,0.1541,0.125292,29.123,-400.78824,-400.780336,-400.779392,-400.822093,9
29026,Cc1ccnccc1=O,2.3782,84.43,-0.2497,-0.0908,0.1589,0.125595,28.979,-400.790857,-400.783056,-400.782112,-400.823653,9
29027,CC1=CC=NC=NC1=N,2.4762,82.07,-0.2437,-0.0798,0.1639,0.12583,29.154,-396.950562,-396.942763,-396.941819,-396.982928,9
29028,Cc1ccncnc1=O,4.1699,76.7,-0.2524,-0.087,0.1654,0.11339,28.334,-416.84578,-416.838067,-416.837123,-416.878067,9
29029,Cc1cncccc1=O,1.9753,85.0,-0.2493,-0.0919,0.1574,0.125497,29.049,-400.789261,-400.781451,-400.780507,-400.822047,9
29030,CC1=CN=CC=NC1=N,1.7642,83.97,-0.2357,-0.0871,0.1485,0.125461,29.302,-396.94101,-396.933188,-396.932244,-396.973416,9
29031,Cc1cnccnc1=O,2.8892,78.52,-0.2511,-0.0925,0.1586,0.113012,28.488,-416.836577,-416.828837,-416.827893,-416.868903,9
29032,CC1=CN=CN=CC1=N,1.0451,85.19,-0.2379,-0.0795,0.1584,0.125663,29.241,-396.941192,-396.933353,-396.932409,-396.973651,9
29033,Cc1cncncc1=O,1.5743,80.18,-0.2501,-0.0912,0.1589,0.113126,28.51,-416.835115,-416.827307,-416.826363,-416.867648,9
29034,Cc1c(=O)ccccn1,3.0126,85.82,-0.231,-0.0788,0.1522,0.125019,29.358,-400.790751,-400.782865,-400.781921,-400.823737,9
29035,CC1=NC=CC=NC1=N,2.0952,82.75,-0.2389,-0.0699,0.169,0.125482,29.348,-396.952044,-396.94421,-396.943266,-396.984372,9
29036,Cc1c(=O)ncccn1,3.2312,77.78,-0.2425,-0.0772,0.1653,0.112999,28.556,-416.846352,-416.838576,-416.837631,-416.878727,9
29037,CC1=NC=CN=CC1=N,0.6717,85.23,-0.2339,-0.0689,0.1649,0.125158,29.463,-396.939205,-396.931298,-396.930354,-396.971853,9
29038,Cc1c(=O)cnccn1,1.7353,81.5,-0.2459,-0.0878,0.158,0.112653,28.681,-416.83065,-416.822781,-416.821836,-416.863583,9
29039,CC1=NC=NC=CC1=N,1.598,83.64,-0.2413,-0.0687,0.1726,0.12555,29.362,-396.946871,-396.939017,-396.938073,-396.979327,9
29040,CC1=NC=NC=CC1=O,1.4203,79.28,-0.2451,-0.0837,0.1613,0.112994,28.608,-416.840237,-416.83242,-416.831476,-416.872814,9
29041,CC1=NC=NC=NC1=N,1.2172,76.54,-0.2488,-0.0786,0.1702,0.113935,28.348,-413.007219,-412.999505,-412.998561,-413.039476,9
29042,Cc1c(=O)ncncn1,2.8741,71.64,-0.2493,-0.0871,0.1622,0.101445,27.554,-432.900804,-432.893151,-432.892207,-432.933102,9
29043,c1ccc(c(=O)cc1)N,3.2391,90.23,-0.2002,-0.0514,0.1487,0.127102,29.41,-400.813578,-400.806058,-400.805114,-400.845446,9
29044,c1ccnc(=O)c(c1)N,5.1374,85.5,-0.2164,-0.0697,0.1467,0.114871,28.472,-416.859524,-416.852092,-416.851148,-416.892109,9
29045,c1cc(c(=O)cnc1)N,4.5552,86.64,-0.2107,-0.067,0.1437,0.114761,28.722,-416.853977,-416.846483,-416.845538,-416.88595,9
29046,c1cnccc(=O)c1N,3.4493,83.96,-0.2253,-0.0649,0.1603,0.115395,28.27,-416.861144,-416.853821,-416.852876,-416.892928,9
29047,NC1=CC=NC=NC1=N,3.8545,84.17,-0.2251,-0.0709,0.1542,0.11578,28.282,-413.01795,-413.010515,-413.009571,-413.050666,9
29048,c1cncnc(=O)c1N,5.1592,77.7,-0.2409,-0.0754,0.1655,0.10323,27.623,-432.911663,-432.904328,-432.903384,-432.943748,9
29049,c1cc(=O)c(cnc1)N,1.2711,86.48,-0.2127,-0.0717,0.141,0.1148,28.664,-416.854851,-416.847388,-416.846444,-416.88675,9
29050,NC1=CN=CC=NC1=N,1.722,88.26,-0.2117,-0.0824,0.1294,0.115216,28.497,-413.004833,-412.997425,-412.996481,-413.037055,9
29051,c1cnc(=O)c(cn1)N,3.3679,82.36,-0.2283,-0.0922,0.1361,0.102667,27.637,-432.898499,-432.891155,-432.89021,-432.931146,9
29052,NC1=CN=CN=CC1=N,2.6603,88.19,-0.2087,-0.0766,0.1321,0.114938,28.835,-413.00328,-412.995646,-412.994702,-413.035841,9
29053,c1c(c(=O)cncn1)N,3.3411,82.39,-0.2243,-0.0867,0.1377,0.102535,27.99,-432.898332,-432.890806,-432.889861,-432.930699,9
29054,c1ccnc(c(=O)c1)N,1.6925,85.23,-0.2153,-0.0606,0.1547,0.115435,28.331,-416.866875,-416.859587,-416.858643,-416.898687,9
29055,NC1=NC=CC=NC1=N,1.4358,85.72,-0.219,-0.0676,0.1514,0.115899,28.134,-413.021289,-413.013938,-413.012994,-413.054366,9
29056,c1cnc(c(=O)nc1)N,3.1834,77.7,-0.2341,-0.0707,0.1634,0.10314,27.776,-432.915148,-432.907774,-432.90683,-432.947362,9
29057,NC1=NC=CN=CC1=N,1.6473,87.51,-0.212,-0.0679,0.144,0.115524,28.426,-413.011587,-413.004217,-413.003273,-413.043669,9
29058,c1cnc(c(=O)cn1)N,2.7017,81.93,-0.2265,-0.082,0.1445,0.103116,27.609,-432.90549,-432.898242,-432.897298,-432.937359,9
29059,NC1=NC=NC=CC1=N,2.1082,84.16,-0.2249,-0.0621,0.1628,0.11611,28.083,-413.022437,-413.015095,-413.014151,-413.054873,9
29060,c1cncnc(c1=O)N,1.8547,78.58,-0.2416,-0.0709,0.1707,0.103685,27.272,-432.917798,-432.910553,-432.909609,-432.950055,9
29061,NC1=NC=NC=NC1=N,2.4677,75.95,-0.2422,-0.0667,0.1756,0.104239,27.482,-429.079381,-429.072064,-429.07112,-429.111388,9
29062,c1ncnc(=O)c(n1)N,3.7285,70.5,-0.2474,-0.0752,0.1722,0.091659,26.781,-448.972331,-448.965064,-448.96412,-449.004303,9
29063,c1ccc(c(=O)cc1)O,4.7533,83.63,-0.2191,-0.0658,0.1533,0.11483,28.013,-420.674334,-420.667113,-420.666169,-420.706223,9
29064,OC1=CC=CC=NC1=N,2.4767,85.01,-0.2205,-0.0784,0.1421,0.115369,27.049,-416.846577,-416.839632,-416.838688,-416.878179,9
29065,c1ccnc(=O)c(c1)O,4.3428,78.96,-0.2407,-0.0892,0.1514,0.103008,26.15,-436.739459,-436.732602,-436.731658,-436.771147,9
29066,OC1=CC=CN=CC1=N,2.9499,85.36,-0.2131,-0.0664,0.1467,0.114652,28.249,-416.81928,-416.811924,-416.810979,-416.851594,9
29067,c1cc(c(=O)cnc1)O,2.7801,80.26,-0.2347,-0.0856,0.1491,0.102977,26.32,-436.733346,-436.726467,-436.725522,-436.764834,9
29068,[O-]C1=CC=NC=CC1=[NH2+],3.4464,83.95,-0.2252,-0.0649,0.1604,0.1154,28.276,-416.861139,-416.853816,-416.852872,-416.892926,9
29069,c1cnccc(=O)c1O,3.6461,77.99,-0.2437,-0.0818,0.1618,0.102794,27.096,-436.719954,-436.712775,-436.711831,-436.752043,9
29070,c1cncnc(=O)c1O,3.0412,72.46,-0.2624,-0.0991,0.1633,0.091079,25.42,-452.788118,-452.781228,-452.780284,-452.820108,9
29071,c1cc(=O)c(cnc1)O,2.6669,79.35,-0.236,-0.0859,0.1501,0.102488,27.258,-436.716036,-436.708841,-436.707897,-436.748031,9
29072,OC1=NC=CC=CC1=N,2.5525,84.12,-0.2175,-0.066,0.1515,0.115733,27.714,-416.840842,-416.833671,-416.832727,-416.873083,9
29073,c1ccnc(c(=O)c1)O,3.8742,79.19,-0.2344,-0.0738,0.1606,0.103071,26.907,-436.73262,-436.725505,-436.724561,-436.764932,9
29074,c1cnc(c(=O)nc1)O,4.386,70.77,-0.2517,-0.0754,0.1763,0.090817,26.26,-452.78545,-452.778414,-452.77747,-452.817098,9
29075,OC1=NC=CN=CC1=N,1.0363,79.38,-0.2299,-0.0723,0.1576,0.102971,27.126,-432.879023,-432.871843,-432.870899,-432.911131,9
29076,c1cnc(c(=O)cn1)O,3.2455,75.68,-0.2475,-0.0912,0.1562,0.090658,26.221,-452.771243,-452.764117,-452.763173,-452.804074,9
29077,OC1=NC=NC=CC1=N,2.1321,77.6,-0.2393,-0.0759,0.1634,0.10373,26.861,-432.890475,-432.883352,-432.882408,-432.922619,9
29078,c1cncnc(c1=O)O,2.1592,72.6,-0.2548,-0.0818,0.173,0.091015,26.145,-452.781948,-452.774868,-452.773923,-452.814036,9
29079,CC1=CNC(=N)C(=N)O1,4.2332,78.84,-0.2016,-0.0308,0.1709,0.125615,30.819,-434.100478,-434.092303,-434.091359,-434.133317,9
29080,CC1=CNC(=N)C(=O)N1,5.3788,78.64,-0.1952,-0.0255,0.1697,0.126589,30.711,-434.134834,-434.126761,-434.125817,-434.167373,9
29081,CC1=CNC(=N)C(=O)O1,4.7888,74.16,-0.2122,-0.0462,0.166,0.113435,29.824,-454.000888,-453.992896,-453.991952,-454.033528,9
29082,CC1=CNC(=O)C(=N)N1,5.3683,78.15,-0.1967,-0.025,0.1717,0.12657,30.756,-434.135268,-434.12719,-434.126246,-434.167801,9
29083,CC1=CNC(=O)C(=N)O1,5.7748,73.88,-0.2171,-0.0399,0.1771,0.113046,29.916,-453.994746,-453.986698,-453.985754,-454.027578,9
29084,Cc1c[nH]c(=O)c(=O)[nH]1,6.862,73.42,-0.211,-0.0343,0.1767,0.114081,29.812,-454.029235,-454.02129,-454.020346,-454.06175,9
29085,Cc1c[nH]c(=O)c(=O)o1,6.4242,69.01,-0.23,-0.0552,0.1748,0.100895,28.959,-473.894957,-473.887086,-473.886142,-473.927583,9
29086,CC1=COC(=N)C(=N)N1,4.1977,78.09,-0.2045,-0.031,0.1735,0.125699,30.811,-434.099091,-434.090939,-434.089995,-434.131885,9
29087,CC1=COC(=N)C(=N)O1,4.702,73.68,-0.2285,-0.0447,0.1838,0.112305,29.708,-453.959786,-453.95171,-453.950766,-453.993141,9
29088,CC1=COC(=N)C(=O)N1,5.7779,73.57,-0.2183,-0.0407,0.1777,0.113173,29.86,-453.992886,-453.984872,-453.983928,-454.025671,9
29089,CC1=COC(=N)C(=O)O1,5.2188,68.83,-0.2397,-0.0607,0.179,0.100191,28.772,-473.860078,-473.852192,-473.851248,-473.89302,9
29090,CC1=COC(=O)C(=N)N1,5.0347,73.09,-0.2159,-0.0464,0.1695,0.113512,29.813,-453.999459,-453.991486,-453.990542,-454.032059,9
29091,CC1=COC(=O)C(=N)O1,3.9914,67.88,-0.2427,-0.0645,0.1782,0.100668,28.545,-473.864131,-473.856354,-473.85541,-473.896749,9
29092,Cc1coc(=O)c(=O)[nH]1,6.6633,68.35,-0.2325,-0.056,0.1764,0.101012,28.903,-473.893008,-473.885164,-473.88422,-473.925595,9
29093,Cc1coc(=O)c(=O)o1,5.563,63.69,-0.255,-0.077,0.178,0.087975,27.903,-493.758497,-493.750757,-493.749813,-493.79122,9
29094,NC1=CNC(=N)C(=N)O1,3.7639,74.61,-0.2039,-0.0314,0.1724,0.114617,30.472,-450.146174,-450.138102,-450.137158,-450.178965,9
29095,NC1=CNC(=N)C(=O)N1,6.0924,74.68,-0.1872,-0.0243,0.1628,0.115541,30.559,-450.178368,-450.170401,-450.169457,-450.210727,9
29096,NC1=CNC(=N)C(=O)O1,3.9589,69.91,-0.2147,-0.0467,0.168,0.10241,29.481,-470.046818,-470.038914,-470.03797,-470.079442,9
29097,NC1=CNC(=O)C(=N)N1,6.0652,74.5,-0.1895,-0.0227,0.1668,0.115607,30.581,-450.179955,-450.172025,-450.17108,-450.212216,9
29098,NC1=CNC(=O)C(=N)O1,6.5641,70.74,-0.1984,-0.0363,0.1621,0.101986,29.876,-470.040158,-470.032188,-470.031243,-470.072867,9
29099,c1c([nH]c(=O)c(=O)[nH]1)N,7.5568,69.82,-0.2011,-0.0327,0.1685,0.103076,29.647,-470.073452,-470.065648,-470.064704,-470.105712,9
29100,c1c(oc(=O)c(=O)[nH]1)N,7.0343,66.19,-0.2071,-0.0522,0.1548,0.08976,29.0,-489.940922,-489.933106,-489.932162,-489.973427,9
29101,NC1=COC(=N)C(=N)N1,4.8222,74.32,-0.1978,-0.03,0.1678,0.114787,30.547,-450.143513,-450.13553,-450.134586,-450.176039,9
29102,NC1=COC(=N)C(=N)O1,4.167,69.68,-0.2309,-0.0456,0.1853,0.10119,29.394,-470.005144,-469.997083,-469.996138,-470.03888,9
29103,NC1=COC(=N)C(=O)N1,6.3982,69.85,-0.2088,-0.0396,0.1692,0.102215,29.616,-470.036959,-470.029101,-470.028156,-470.069504,9
29104,NC1=COC(=N)C(=O)O1,4.3723,64.83,-0.2425,-0.0613,0.1812,0.089041,28.473,-489.905687,-489.897797,-489.896853,-489.938947,9
29105,NC1=COC(=O)C(=N)N1,5.5816,69.5,-0.2088,-0.0448,0.164,0.102601,29.555,-470.044204,-470.036406,-470.035462,-470.076513,9
29106,NC1=COC(=O)C(=N)O1,5.3747,64.58,-0.2434,-0.0615,0.1819,0.088948,28.508,-489.905277,-489.89733,-489.896385,-489.939009,9
29107,c1c([nH]c(=O)c(=O)o1)N,7.2195,64.82,-0.222,-0.0544,0.1675,0.090065,28.656,-489.937352,-489.929675,-489.928731,-489.969667,9
29108,c1c(oc(=O)c(=O)o1)N,5.031,59.73,-0.258,-0.0777,0.1803,0.0767,27.648,-509.80398,-509.796156,-509.795212,-509.837592,9
29109,OC1=CNC(=N)C(=N)O1,3.5061,70.49,-0.1952,-0.0359,0.1594,0.101726,29.886,-470.022869,-470.014881,-470.013937,-470.055575,9
29110,OC1=CNC(=N)C(=O)N1,5.859,69.8,-0.1886,-0.028,0.1605,0.1026,29.984,-470.055497,-470.04757,-470.046626,-470.087892,9
29111,OC1=CNC(=O)C(=N)N1,5.9445,69.61,-0.194,-0.0253,0.1686,0.102794,29.847,-470.057643,-470.049805,-470.048861,-470.089885,9
29112,OC1=CNC(=O)C(=N)O1,4.6787,65.8,-0.2077,-0.0441,0.1636,0.089018,29.057,-489.918718,-489.910651,-489.909707,-489.952254,9
29113,c1c(oc(=O)c(=O)[nH]1)O,4.9426,61.29,-0.2185,-0.0611,0.1574,0.077011,28.03,-509.819449,-509.811707,-509.810763,-509.852106,9
29114,OC1=COC(=N)C(=N)N1,4.6271,69.63,-0.202,-0.033,0.169,0.101922,29.844,-470.020881,-470.012968,-470.012024,-470.053446,9
29115,OC1=COC(=N)C(=N)O1,3.6805,65.58,-0.2207,-0.0503,0.1704,0.088534,28.652,-489.882473,-489.874612,-489.873667,-489.915653,9
29116,OC1=COC(=N)C(=O)O1,3.6403,61.01,-0.2282,-0.0678,0.1603,0.076225,27.828,-509.783306,-509.775489,-509.774545,-509.816504,9
29117,OC1=COC(=O)C(=N)O1,5.0383,60.73,-0.2329,-0.0658,0.1671,0.076367,27.734,-509.782632,-509.774929,-509.773985,-509.815476,9
29118,c1c(oc(=O)c(=O)o1)O,4.4408,56.22,-0.2423,-0.0838,0.1585,0.063928,26.956,-529.681658,-529.673911,-529.672967,-529.715265,9
29119,Cc1cc(c[nH]c1=O)N,4.5846,81.78,-0.1863,-0.0275,0.1588,0.1377,32.221,-418.08287,-418.074412,-418.073468,-418.115642,9
29120,CC1=CC(N)=COC1=N,3.8068,83.02,-0.1892,-0.0357,0.1534,0.136855,32.306,-418.042463,-418.034034,-418.033089,-418.075184,9
29121,Cc1cc(coc1=O)N,5.0863,77.43,-0.2051,-0.0474,0.1578,0.124591,31.348,-437.94661,-437.938286,-437.937341,-437.979331,9
29122,Cc1cc(c[nH]c1=O)O,4.0578,77.02,-0.1968,-0.0324,0.1644,0.125093,31.227,-437.960432,-437.952229,-437.951285,-437.99297,9
29123,CC1=CC(O)=COC1=N,3.0549,78.33,-0.1982,-0.0405,0.1577,0.124278,31.29,-437.919721,-437.911546,-437.910601,-437.952231,9
29124,Cc1cc(coc1=O)O,3.9928,72.88,-0.2167,-0.0526,0.1641,0.111997,30.314,-457.823802,-457.815735,-457.814791,-457.856307,9
29125,CC1=CNC(=N)C(O)=N1,2.4755,79.56,-0.1916,-0.0324,0.1592,0.126327,30.677,-434.121027,-434.113068,-434.112124,-434.153366,9
29126,Cc1cc(c(=O)[nH]c1)C,3.8176,84.92,-0.2048,-0.0284,0.1764,0.14867,32.286,-402.038918,-402.030301,-402.029357,-402.072054,9
29127,Cc1c[nH]c(=O)c(n1)C,3.3757,81.49,-0.2172,-0.0485,0.1686,0.13652,31.546,-418.086009,-418.077537,-418.076593,-418.119019,9
29128,Cc1cc(c(=O)[nH]c1)N,2.9742,82.94,-0.1835,-0.0147,0.1688,0.138127,32.046,-418.092571,-418.084328,-418.083384,-418.125016,9
29129,Cc1c[nH]c(=O)c(n1)N,1.6968,78.69,-0.1947,-0.0267,0.1681,0.12603,31.513,-434.149884,-434.141604,-434.14066,-434.182412,9
29130,CC1=COC(=N)C(C)=C1,3.1026,86.39,-0.2042,-0.0372,0.167,0.147756,32.466,-401.998648,-401.990044,-401.9891,-402.031694,9
29131,CC1=COC(=N)C(C)=N1,2.1302,82.5,-0.2199,-0.0573,0.1626,0.13562,31.702,-418.04693,-418.038443,-418.037498,-418.079973,9
29132,CC1=COC(=N)C(N)=C1,2.3998,84.47,-0.1838,-0.0231,0.1606,0.137075,32.332,-418.052658,-418.044349,-418.043405,-418.085158,9
29133,CC1=COC(=N)C(N)=N1,0.5047,79.65,-0.1985,-0.0354,0.1631,0.124957,31.73,-434.112037,-434.103577,-434.102633,-434.144996,9
29134,CC1=COC(=N)C(O)=C1,2.54,79.17,-0.201,-0.0339,0.1671,0.125113,30.4,-437.93372,-437.925849,-437.924905,-437.965923,9
29135,CC1=COC(=N)C(O)=N1,2.8393,75.1,-0.2152,-0.0495,0.1658,0.113085,29.673,-453.982118,-453.974275,-453.973331,-454.014543,9
29136,Cc1cc(c(=O)oc1)C,4.4475,80.58,-0.2247,-0.0489,0.1758,0.135499,31.511,-421.90266,-421.894149,-421.893205,-421.93574,9
29137,Cc1coc(=O)c(n1)C,2.9514,77.03,-0.2393,-0.0708,0.1685,0.12335,30.759,-437.948657,-437.940283,-437.939339,-437.981666,9
29138,Cc1cc(c(=O)oc1)N,4.1007,78.73,-0.199,-0.0358,0.1632,0.124917,31.292,-437.955562,-437.947396,-437.946451,-437.987999,9
29139,Cc1coc(=O)c(n1)N,2.2749,74.24,-0.2125,-0.0491,0.1634,0.112492,30.841,-454.012946,-454.004406,-454.003462,-454.047418,9
29140,Cc1cc(c(=O)oc1)O,3.5556,73.43,-0.2188,-0.048,0.1707,0.112988,29.369,-457.835069,-457.827336,-457.826392,-457.867226,9
29141,Cc1coc(=O)c(n1)O,2.4392,69.06,-0.2374,-0.0679,0.1695,0.101265,28.355,-473.887114,-473.879569,-473.878625,-473.919151,9
29142,Cc1c(=O)[nH]cc(n1)N,3.9619,78.97,-0.1919,-0.0481,0.1439,0.125587,31.469,-434.134614,-434.126292,-434.125348,-434.167326,9
29143,CC1=NC(N)=COC1=N,2.7846,79.68,-0.1952,-0.0564,0.1388,0.124678,31.635,-434.09474,-434.086383,-434.085439,-434.127539,9
29144,Cc1c(=O)occ(n1)N,3.8716,74.5,-0.21,-0.0694,0.1406,0.112406,30.68,-453.996881,-453.988657,-453.987712,-454.029611,9
29145,CC1=NC(O)=CNC1=N,2.1544,79.97,-0.1861,-0.0464,0.1397,0.125284,31.386,-434.108637,-434.100511,-434.099567,-434.141043,9
29146,Cc1c(=O)[nH]cc(n1)O,2.15,74.39,-0.2048,-0.0567,0.1481,0.113395,30.03,-454.01649,-454.008568,-454.007624,-454.048853,9
29147,CC1=NC(O)=COC1=N,2.7853,74.8,-0.2106,-0.0625,0.1481,0.112252,30.366,-453.96969,-453.961649,-453.960705,-454.002231,9
29148,Cc1c(=O)occ(n1)O,2.9105,69.68,-0.2281,-0.076,0.1521,0.099991,29.385,-473.871549,-473.863643,-473.862699,-473.904024,9
29149,NC1=CC([O-])=CNC1=[NH2+],7.8115,81.36,-0.1774,-0.0392,0.1382,0.126601,31.894,-434.095372,-434.087211,-434.086267,-434.127688,9
29150,c1c(c[nH]c(=O)c1N)O,2.9274,74.81,-0.1801,-0.017,0.1631,0.114598,31.009,-454.015211,-454.007381,-454.006437,-454.047058,9
29151,NC1=CC(O)=COC1=N,1.9632,76.21,-0.1814,-0.0254,0.156,0.113574,31.218,-453.974753,-453.966847,-453.965903,-454.006743,9
29152,c1c(coc(=O)c1N)O,3.3654,70.82,-0.1965,-0.0382,0.1584,0.101444,30.139,-473.877726,-473.869993,-473.869049,-473.9096,9
29153,NC1=CNC(=N)C([O-])=[NH+]1,6.0923,74.68,-0.1872,-0.0243,0.1628,0.115541,30.559,-450.178368,-450.170401,-450.169457,-450.210727,9
29154,c1c(c[nH]c(=O)c1N)N,3.4992,79.53,-0.1728,-0.0131,0.1598,0.127235,31.944,-434.137263,-434.129202,-434.128258,-434.169315,9
29155,c1c(nc(c(=O)[nH]1)N)N,2.3788,75.75,-0.1766,-0.0245,0.1521,0.115205,31.398,-450.199121,-450.191023,-450.190079,-450.231297,9
29156,NC1=COC(=N)C(N)=C1,2.7876,80.87,-0.1749,-0.0215,0.1534,0.126211,32.154,-434.097084,-434.088961,-434.088016,-434.12925,9
29157,NC1=COC(=N)C(N)=N1,1.4607,76.46,-0.1809,-0.0338,0.1471,0.114201,31.561,-450.160388,-450.152164,-450.15122,-450.192857,9
29158,NC1=COC(=N)C(O)=C1,3.2333,75.75,-0.1888,-0.032,0.1569,0.114186,30.273,-453.978386,-453.970688,-453.969743,-454.010263,9
29159,NC1=COC(=N)C(O)=N1,3.6285,72.06,-0.1933,-0.0481,0.1452,0.102188,29.589,-470.029462,-470.021757,-470.020813,-470.061625,9
29160,c1c(coc(=O)c1N)N,4.4821,75.34,-0.1892,-0.034,0.1552,0.114069,31.103,-454.000199,-453.992237,-453.991293,-454.032262,9
29161,c1c(nc(c(=O)o1)N)N,3.1473,71.31,-0.1937,-0.047,0.1467,0.101978,30.606,-470.061511,-470.053432,-470.052488,-470.093869,9
29162,c1c(coc(=O)c1O)N,4.3106,70.2,-0.2043,-0.0459,0.1584,0.102088,29.226,-473.879899,-473.872359,-473.871414,-473.911689,9
29163,c1c(nc(c(=O)o1)O)N,4.9999,66.79,-0.2078,-0.0619,0.1459,0.090005,28.63,-489.931164,-489.923636,-489.922692,-489.963142,9
29164,c1c(nc(c(=O)[nH]1)N)O,1.0755,71.05,-0.1866,-0.0318,0.1548,0.102753,30.13,-470.081423,-470.073501,-470.072557,-470.113757,9
29165,NC1=NC(O)=COC1=N,1.6785,71.9,-0.1911,-0.0416,0.1495,0.101799,30.295,-470.041736,-470.033746,-470.032802,-470.074192,9
29166,c1c(nc(c(=O)o1)N)O,3.2139,66.86,-0.2052,-0.0553,0.15,0.089585,29.288,-489.942352,-489.934512,-489.933567,-489.974716,9
29167,OC1=CNC(=[NH2+])C([O-])=C1,7.1993,77.32,-0.1724,-0.0242,0.1482,0.113862,31.202,-453.988843,-453.980923,-453.979979,-454.020759,9
29168,OC1=CNC(=N)C(O)=N1,2.2,71.87,-0.1815,-0.0403,0.1412,0.102974,29.452,-470.048735,-470.041201,-470.040256,-470.080552,9
29169,OC1=COC(=N)C(O)=C1,3.0529,71.07,-0.1979,-0.037,0.1609,0.101606,29.201,-473.8554,-473.847958,-473.847014,-473.887079,9
29170,OC1=COC(=N)C(O)=N1,2.1783,67.59,-0.2049,-0.057,0.148,0.089788,28.354,-489.909476,-489.902065,-489.901121,-489.941393,9
29171,CC1=CNC(=N)N1C=O,6.3405,76.08,-0.1931,-0.0134,0.1797,0.12432,31.48,-434.112265,-434.103583,-434.102639,-434.145836,9
29172,Cc1c[nH]c(=O)n1C=O,6.5065,70.38,-0.2138,-0.0251,0.1887,0.112804,30.034,-454.023851,-454.015613,-454.014669,-454.056693,9
29173,CC1=COC(=N)N1C=O,5.6491,71.46,-0.2176,-0.0245,0.1931,0.112382,29.601,-453.987358,-453.979305,-453.978361,-454.020081,9
29174,Cc1coc(=O)n1C=O,6.5088,65.93,-0.2387,-0.0384,0.2003,0.100448,28.467,-473.894451,-473.886567,-473.885623,-473.927063,9
29175,NC1=CNC(=N)N1C=O,6.9503,72.17,-0.1869,-0.0105,0.1764,0.113486,31.172,-450.155085,-450.146672,-450.145728,-450.188001,9
29176,c1c(n(c(=O)[nH]1)C=O)N,7.3657,66.57,-0.2032,-0.0205,0.1827,0.101602,30.019,-470.067247,-470.058969,-470.058025,-470.100157,9
29177,NC1=COC(=N)N1C=O,6.435,67.8,-0.2085,-0.0209,0.1875,0.101371,29.443,-470.030844,-470.022874,-470.02193,-470.063456,9
29178,c1c(n(c(=O)o1)C=O)N,7.2772,62.33,-0.2267,-0.0346,0.1921,0.089404,28.313,-489.938109,-489.930294,-489.92935,-489.970628,9
29179,OC1=CNC(=N)N1C=O,5.8698,67.76,-0.1908,-0.0158,0.175,0.101101,30.234,-470.036627,-470.028452,-470.027508,-470.069325,9
29180,c1c(n(c(=O)[nH]1)C=O)O,7.4197,62.35,-0.2058,-0.0218,0.184,0.088616,29.454,-489.943427,-489.935099,-489.934155,-489.976588,9
29181,CC1=CC(=N)OC=C1N,4.5285,82.87,-0.1898,-0.0356,0.1542,0.136919,32.218,-418.041191,-418.032825,-418.031881,-418.073833,9
29182,CC1=CC(=N)OC=C1O,3.889,78.56,-0.1978,-0.0397,0.1581,0.124207,31.341,-437.919333,-437.911113,-437.910169,-437.951925,9
29183,Cc1cc(=O)[nH]cc1N,5.241,81.06,-0.1885,-0.0281,0.1604,0.137884,32.043,-418.081087,-418.072806,-418.071862,-418.113558,9
29184,Cc1cc(=O)[nH]cc1O,4.7868,76.64,-0.1976,-0.0323,0.1654,0.125101,31.24,-437.959437,-437.951257,-437.950313,-437.991918,9
29185,Cc1cc(=O)occ1N,5.8283,76.79,-0.2078,-0.0478,0.16,0.12475,31.185,-437.946058,-437.937867,-437.936923,-437.978577,9
29186,Cc1cc(=O)occ1O,4.9549,72.6,-0.2179,-0.0521,0.1658,0.112037,30.301,-457.824098,-457.816051,-457.815106,-457.856578,9
29187,CC1=CNC(=[NH2+])C=C1[O-],6.5951,80.59,-0.206,-0.0003,0.2056,0.137709,32.472,-418.076794,-418.068293,-418.067348,-418.10955,9
29188,Cc1cc(=O)[nH]cc1C,4.5043,84.0,-0.2063,-0.0289,0.1774,0.148916,32.137,-402.036506,-402.02811,-402.027166,-402.069209,9
29189,Cc1c[nH]c(=O)cc1N,5.2816,81.13,-0.1978,-0.0141,0.1837,0.138197,32.082,-418.091852,-418.083674,-418.08273,-418.124127,9
29190,Cc1c[nH]c(=O)cc1O,3.493,76.53,-0.2079,-0.0226,0.1853,0.125814,30.62,-437.970298,-437.962343,-437.961399,-438.002591,9
29191,Cc1c[nH]c(=O)nc1C,5.9545,79.54,-0.2261,-0.0469,0.1792,0.136936,31.22,-418.090355,-418.08203,-418.081086,-418.123213,9
29192,Cc1c[nH]c(=O)nc1N,6.3964,76.54,-0.2189,-0.026,0.1929,0.126435,31.146,-434.155805,-434.147652,-434.146708,-434.188237,9
29193,Cc1c[nH]c(=O)nc1O,4.7996,71.96,-0.2298,-0.0386,0.1912,0.114563,29.122,-454.03763,-454.029896,-454.028951,-454.069942,9
29194,CC1=COC(=N)C=C1C,3.8831,86.01,-0.2039,-0.0371,0.1668,0.147886,32.391,-401.996761,-401.988265,-401.987321,-402.029636,9
29195,CC1=COC(=N)C=C1N,5.0143,83.25,-0.19,-0.0223,0.1677,0.137146,32.337,-418.051491,-418.043206,-418.042262,-418.083953,9
29196,CC1=COC(=N)C=C1O,3.1073,78.39,-0.2024,-0.0306,0.1718,0.124826,30.849,-437.929481,-437.921445,-437.920501,-437.961904,9
29197,CC1=COC(=N)N=C1C,5.1918,81.46,-0.2237,-0.0557,0.168,0.135775,31.539,-418.049124,-418.040678,-418.039733,-418.082326,9
29198,CC1=COC(=N)N=C1N,6.1009,78.39,-0.2114,-0.0337,0.1777,0.125252,31.504,-434.114883,-434.106575,-434.105631,-434.147631,9
29199,CC1=COC(=N)N=C1O,4.1458,73.65,-0.2258,-0.0469,0.1789,0.113437,29.415,-453.995757,-453.98792,-453.986975,-454.0283,9
29200,Cc1cc(=O)occ1C,5.2728,79.73,-0.2267,-0.049,0.1777,0.13573,31.373,-421.9015,-421.89317,-421.892226,-421.934265,9
29201,Cc1coc(=O)cc1N,6.5855,76.99,-0.2136,-0.0305,0.1831,0.124966,31.42,-437.958845,-437.950693,-437.949748,-437.991207,9
29202,Cc1coc(=O)nc1C,6.1877,75.26,-0.2499,-0.0672,0.1827,0.123574,30.58,-437.954939,-437.946627,-437.945683,-437.988033,9
29203,Cc1coc(=O)nc1N,7.3682,72.23,-0.2402,-0.0407,0.1994,0.112778,30.696,-454.023433,-454.014966,-454.014022,-454.056893,9
29204,Cc1coc(=O)nc1O,5.0912,67.77,-0.2537,-0.0572,0.1965,0.101324,28.366,-473.902493,-473.894821,-473.893877,-473.934903,9
29205,CC1=NC(=N)OC=C1N,5.8639,78.57,-0.2062,-0.0543,0.1519,0.124689,31.414,-434.092839,-434.084499,-434.083554,-434.125847,9
29206,Cc1c(c[nH]c(=O)n1)N,6.6831,76.92,-0.2038,-0.0461,0.1577,0.125804,31.184,-434.13428,-434.126052,-434.125108,-434.166923,9
29207,Cc1c(c[nH]c(=O)n1)O,6.4943,72.62,-0.2146,-0.0507,0.1639,0.112946,30.395,-454.011518,-454.003364,-454.00242,-454.044228,9
29208,Cc1c(coc(=O)n1)N,6.8366,72.58,-0.2247,-0.0659,0.1588,0.112516,30.423,-453.998797,-453.99062,-453.989676,-454.031647,9
29209,NC1=CC(=N)OC=C1O,5.0305,75.59,-0.1862,-0.0222,0.164,0.113367,31.486,-453.97411,-453.966022,-453.965078,-454.006357,9
29210,c1c(c(c[nH]c1=O)O)N,5.5043,73.54,-0.1915,-0.0154,0.1762,0.114223,31.395,-454.014578,-454.006512,-454.005568,-454.046748,9
29211,c1c(c(coc1=O)O)N,6.3352,69.59,-0.2087,-0.0309,0.1778,0.101126,30.564,-473.881615,-473.873624,-473.87268,-473.913813,9
29212,NC1=C[N-]C(=N)[NH+]=C1N,5.474,79.64,-0.1867,-0.0231,0.1636,0.127815,31.468,-430.288993,-430.280893,-430.279949,-430.32134,9
29213,c1c(c(c[nH]c1=O)N)N,5.6089,77.69,-0.1903,-0.0135,0.1767,0.127586,31.401,-434.137776,-434.12984,-434.128896,-434.169823,9
29214,c1c(c(c[nH]c1=O)N)O,4.3006,73.47,-0.1865,-0.0215,0.165,0.11469,30.727,-454.013579,-454.005683,-454.004739,-454.045679,9
29215,c1c(c(nc(=O)[nH]1)N)N,6.8978,73.23,-0.2077,-0.0261,0.1815,0.115869,30.392,-450.200591,-450.192741,-450.191797,-450.232735,9
29216,c1c(c(nc(=O)[nH]1)O)N,5.4294,69.21,-0.2022,-0.0374,0.1648,0.10342,29.228,-470.080461,-470.072803,-470.071859,-470.112556,9
29217,NC1=COC(=N)C=C1N,5.1921,79.73,-0.1852,-0.021,0.1643,0.126641,31.579,-434.097432,-434.089428,-434.088484,-434.129611,9
29218,NC1=COC(=N)C=C1O,3.9435,75.1,-0.1866,-0.0281,0.1585,0.113737,30.896,-453.972706,-453.964753,-453.963809,-454.004918,9
29219,NC1=COC(=N)N=C1N,6.4337,74.96,-0.2057,-0.0333,0.1724,0.114811,30.631,-450.159677,-450.151742,-450.150798,-450.192033,9
29220,NC1=COC(=N)N=C1O,4.8734,70.65,-0.2044,-0.0444,0.1599,0.102373,29.419,-470.038308,-470.030588,-470.029644,-470.07059,9
29221,c1c(c(coc1=O)N)N,6.5434,73.58,-0.2081,-0.0301,0.1781,0.114466,30.579,-454.00476,-453.996903,-453.995959,-454.036859,9
29222,c1c(c(coc1=O)N)O,5.3826,69.33,-0.2047,-0.0394,0.1653,0.101676,29.753,-473.878746,-473.871007,-473.870062,-473.9108,9
29223,c1c(c(nc(=O)o1)N)N,7.4553,68.89,-0.2304,-0.0417,0.1887,0.102621,29.676,-470.067812,-470.059993,-470.059049,-470.100091,9
29224,c1c(c(nc(=O)o1)O)N,5.9028,64.96,-0.2221,-0.0551,0.1671,0.090283,28.339,-489.945079,-489.937548,-489.936604,-489.977186,9
29225,NC1=NC(=[NH2+])[N-]C=C1O,1.5807,73.71,-0.1917,-0.004,0.1877,0.115034,31.561,-450.200177,-450.192101,-450.191157,-450.2322,9
29226,NC1=NC(=N)OC=C1O,6.3151,70.92,-0.205,-0.0328,0.1722,0.101016,30.81,-470.036584,-470.028126,-470.027182,-470.070162,9
29227,c1c(c(nc(=O)[nH]1)N)O,6.8157,69.19,-0.2073,-0.0261,0.1812,0.102184,30.617,-470.077403,-470.069171,-470.068227,-470.110057,9
29228,c1c(c(nc(=O)o1)N)O,7.2603,65.1,-0.2299,-0.0425,0.1874,0.089272,29.57,-489.944398,-489.936386,-489.935441,-489.97693,9
29229,OC1=CNC(=N)N=C1O,2.6522,70.24,-0.1915,-0.0369,0.1546,0.103028,29.39,-470.054091,-470.04646,-470.045515,-470.086095,9
29230,c1c(c(c[nH]c1=O)O)O,3.6504,69.05,-0.1997,-0.0258,0.1739,0.101965,29.733,-473.886481,-473.878796,-473.877852,-473.918414,9
29231,c1c(c(nc(=O)[nH]1)O)O,3.848,64.57,-0.2165,-0.0445,0.172,0.090941,28.115,-489.958627,-489.951273,-489.950329,-489.99039,9
29232,OC1=COC(=N)C=C1O,2.912,70.79,-0.1978,-0.033,0.1649,0.101088,29.805,-473.845638,-473.837923,-473.836978,-473.877684,9
29233,OC1=COC(=N)N=C1O,4.4172,66.4,-0.2182,-0.0496,0.1685,0.089681,28.36,-489.910561,-489.90306,-489.902116,-489.942704,9
29234,CC1=CNC(=N)NC1=O,2.5652,77.0,-0.2188,-0.0282,0.1906,0.126681,30.573,-434.148989,-434.140871,-434.139927,-434.181708,9
29235,CC1=CNC(=N)OC1=O,4.3447,73.52,-0.2312,-0.0449,0.1863,0.113542,29.66,-454.019088,-454.011054,-454.01011,-454.051924,9
29236,CC1=CNC(=O)NC1=N,2.2625,76.5,-0.2232,-0.0224,0.2008,0.126926,30.363,-434.152933,-434.14494,-434.143996,-434.185425,9
29237,Cc1c[nH]c(=O)[nH]c1=O,4.027,70.99,-0.2402,-0.0354,0.2048,0.114793,29.25,-454.057874,-454.050014,-454.04907,-454.090379,9
29238,CC1=CNC(=O)OC1=N,4.1204,72.95,-0.235,-0.0378,0.1972,0.113779,29.449,-454.022648,-454.014728,-454.013784,-454.055268,9
29239,CC1=COC(=N)NC1=N,1.4239,77.46,-0.2384,-0.028,0.2105,0.126043,30.39,-434.112942,-434.104888,-434.103944,-434.145674,9
29240,CC1=COC(=N)NC1=O,3.1857,71.97,-0.246,-0.0418,0.2042,0.113794,29.38,-454.016545,-454.008602,-454.007658,-454.04928,9
29241,CC1=COC(=N)OC1=O,3.0675,68.13,-0.2614,-0.0595,0.2019,0.100587,28.473,-473.881436,-473.873547,-473.872602,-473.914462,9
29242,CC1=COC(=O)NC1=N,1.8286,71.71,-0.2503,-0.0356,0.2147,0.114114,29.145,-454.019094,-454.011288,-454.010344,-454.051559,9
29243,Cc1coc(=O)[nH]c1=O,2.8072,66.35,-0.2684,-0.0503,0.2181,0.101846,28.158,-473.922508,-473.914798,-473.913854,-473.955015,9
29244,CC1=COC(=O)OC1=N,3.2922,68.03,-0.263,-0.0507,0.2123,0.100838,28.293,-473.887448,-473.879686,-473.878742,-473.920097,9
29245,NC1=CNC(=N)NC1=O,2.4352,74.47,-0.1922,-0.027,0.1652,0.115824,30.44,-450.194308,-450.186395,-450.185451,-450.22659,9
29246,NC1=CNC(=N)OC1=O,4.2468,71.06,-0.2034,-0.0434,0.1599,0.102525,29.615,-470.063311,-470.055398,-470.054454,-470.095893,9
29247,NC1=CNC(=O)NC1=N,2.4747,73.97,-0.1946,-0.0182,0.1763,0.116089,30.248,-450.200187,-450.192412,-450.191468,-450.232251,9
29248,c1c(c(=O)[nH]c(=O)[nH]1)N,4.0603,68.59,-0.2063,-0.0321,0.1741,0.104031,29.078,-470.104416,-470.096826,-470.095882,-470.136367,9
29249,NC1=CNC(=O)OC1=N,4.2918,70.48,-0.205,-0.0329,0.1721,0.102923,29.364,-470.069108,-470.061397,-470.060453,-470.101296,9
29250,NC1=COC(=N)NC1=N,1.8039,74.63,-0.2048,-0.0237,0.1811,0.11523,30.232,-450.159802,-450.151987,-450.151043,-450.19208,9
29251,NC1=COC(=N)NC1=O,3.2276,69.29,-0.2142,-0.0379,0.1764,0.103066,29.165,-470.062888,-470.055237,-470.054293,-470.095046,9
29252,NC1=COC(=N)OC1=O,3.4978,65.53,-0.2264,-0.056,0.1704,0.089678,28.371,-489.926125,-489.918445,-489.917501,-489.958728,9
29253,NC1=COC(=O)NC1=N,2.7627,69.06,-0.2152,-0.0313,0.184,0.10331,28.988,-470.066177,-470.058622,-470.057678,-470.098171,9
29254,c1c(c(=O)[nH]c(=O)o1)N,3.3628,63.85,-0.2266,-0.0464,0.1802,0.091101,27.964,-489.968981,-489.961565,-489.960621,-490.000904,9
29255,NC1=COC(=O)OC1=N,3.953,65.42,-0.2266,-0.0453,0.1813,0.090018,28.168,-489.933791,-489.926268,-489.925323,-489.965969,9
29256,OC1=CNC(=N)OC1=O,2.8054,66.38,-0.2175,-0.051,0.1664,0.090343,28.141,-489.942691,-489.935244,-489.9343,-489.974775,9
29257,OC1=CNC(=O)NC1=N,3.3142,69.41,-0.2116,-0.0219,0.1898,0.103146,29.393,-470.067598,-470.059901,-470.058957,-470.099745,9
29258,OC1=CNC(=O)OC1=N,2.3813,65.9,-0.2217,-0.0411,0.1806,0.090769,27.748,-489.949603,-489.942321,-489.941377,-489.981427,9
29259,OC1=COC(=N)NC1=N,2.3931,70.32,-0.2249,-0.0276,0.1973,0.102355,29.268,-470.027276,-470.019584,-470.018639,-470.059602,9
29260,OC1=COC(=N)OC1=O,3.7341,61.09,-0.247,-0.0607,0.1864,0.076898,27.364,-509.794969,-509.787456,-509.786512,-509.827554,9
29261,OC1=COC(=O)NC1=N,1.8868,64.81,-0.237,-0.0355,0.2015,0.090482,27.972,-489.93369,-489.926271,-489.925327,-489.965711,9
29262,OC1=COC(=O)OC1=N,3.7316,61.23,-0.2491,-0.0503,0.1988,0.077172,27.122,-509.801467,-509.794087,-509.793143,-509.833695,9
29263,Cc1cc([nH]c1)C2CC2,1.6789,89.21,-0.1844,0.0484,0.2328,0.171962,33.576,-366.043791,-366.034922,-366.033977,-366.077765,9
29264,CC1=CNC(=C1)C1CN1,1.1469,84.83,-0.1974,0.0354,0.2329,0.161138,32.305,-382.084727,-382.076037,-382.075093,-382.118953,9
29265,CC1=CNC(=C1)C1CO1,1.0526,81.82,-0.1967,0.032,0.2287,0.148348,31.42,-401.968443,-401.959983,-401.959038,-402.001944,9
29266,Cc1cc([nH]c1)N2CC2,1.624,85.12,-0.1779,0.0548,0.2326,0.160241,32.597,-382.078073,-382.069388,-382.068444,-382.111877,9
29267,Cc1c[nH]c(n1)C2CC2,3.0068,84.53,-0.1991,0.0406,0.2397,0.160817,32.09,-382.111226,-382.102654,-382.101709,-382.145138,9
29268,CC1=CNC(=N1)C1CN1,3.3275,80.93,-0.206,0.0267,0.2327,0.149915,30.927,-398.152245,-398.143886,-398.142942,-398.185826,9
29269,CC1=CNC(=N1)C1CO1,2.1934,77.03,-0.2121,0.0204,0.2326,0.136894,30.188,-418.031881,-418.02365,-418.022706,-418.065184,9
29270,Cc1c[nH]c(n1)N2CC2,1.7045,80.53,-0.2046,0.0401,0.2446,0.14911,31.011,-398.146885,-398.138493,-398.137549,-398.181286,9
29271,Cc1cc(oc1)C2CC2,0.5436,85.34,-0.1994,0.0264,0.2258,0.15979,31.925,-385.916572,-385.908094,-385.90715,-385.950113,9
29272,CC1=COC(=C1)C1CN1,1.9056,81.76,-0.2069,0.0131,0.2199,0.148757,30.85,-401.956415,-401.948105,-401.947161,-401.98983,9
29273,CC1=COC(=C1)C1CO1,2.2031,78.04,-0.2168,0.0057,0.2225,0.135805,30.1,-421.835479,-421.827255,-421.826311,-421.868887,9
29274,Cc1cc(oc1)N2CC2,0.7247,81.68,-0.2052,0.0234,0.2286,0.147843,31.002,-401.948973,-401.940656,-401.939711,-401.982546,9
29275,Cc1coc(n1)C2CC2,1.174,80.68,-0.2193,0.0128,0.232,0.14844,30.712,-401.982448,-401.974192,-401.973248,-402.015787,9
29276,CC1=COC(=N1)C1CN1,2.3197,77.2,-0.2253,-0.0011,0.2243,0.1373,29.682,-418.020799,-418.012705,-418.011761,-418.054002,9
29277,CC1=COC(=N1)C1CO1,2.014,73.42,-0.2345,-0.0086,0.2259,0.124337,28.935,-437.899136,-437.891114,-437.890169,-437.932396,9
29278,Cc1coc(n1)N2CC2,1.4044,76.9,-0.2105,0.0209,0.2313,0.136719,29.725,-418.016873,-418.008763,-418.007819,-418.050196,9
29279,c1c(c[nH]c1C2CC2)N,1.7153,85.46,-0.167,0.0505,0.2175,0.161004,33.616,-382.0871,-382.078334,-382.07739,-382.120709,9
29280,NC1=CNC(=C1)C1CN1,2.1022,81.42,-0.177,0.037,0.2141,0.150152,32.354,-398.128186,-398.119606,-398.118662,-398.162193,9
29281,NC1=CNC(=C1)C1CO1,0.4156,78.33,-0.1761,0.0332,0.2093,0.137455,31.391,-418.0119,-418.003605,-418.002661,-418.044935,9
29282,c1c(c[nH]c1N2CC2)N,0.8556,81.41,-0.1627,0.0574,0.2201,0.149274,32.649,-398.121379,-398.112772,-398.111828,-398.154886,9
29283,c1c(nc([nH]1)C2CC2)N,2.7059,81.27,-0.175,0.0416,0.2166,0.150048,32.006,-398.158443,-398.150065,-398.149121,-398.191825,9
29284,NC1=CNC(=N1)C1CN1,2.8547,77.79,-0.1833,0.0278,0.2111,0.139147,30.842,-414.199524,-414.191366,-414.190422,-414.23261,9
29285,NC1=CNC(=N1)C1CO1,2.5667,73.77,-0.1844,0.0216,0.206,0.126131,30.075,-434.079079,-434.071058,-434.070114,-434.111879,9
29286,c1c(coc1C2CC2)N,1.4018,81.69,-0.1837,0.0301,0.2137,0.148975,31.802,-401.960296,-401.952018,-401.951074,-401.993429,9
29287,NC1=COC(=C1)C1CN1,2.241,78.17,-0.1914,0.0165,0.2079,0.137935,30.748,-418.000314,-417.992205,-417.991261,-418.033304,9
29288,NC1=COC(=C1)C1CO1,2.0701,74.52,-0.1966,0.0083,0.2049,0.124968,29.992,-437.879274,-437.871249,-437.870304,-437.912268,9
29289,c1c(coc1N2CC2)N,1.137,77.8,-0.1769,0.0393,0.2162,0.137158,30.917,-417.992942,-417.984798,-417.983854,-418.026011,9
29290,c1c(nc(o1)C2CC2)N,1.2953,77.23,-0.1933,0.0158,0.2091,0.137681,30.585,-418.02962,-418.021573,-418.020629,-418.062546,9
29291,NC1=COC(=N1)C1CN1,2.1808,73.84,-0.201,0.0018,0.2028,0.126546,29.562,-434.068194,-434.060316,-434.059372,-434.100964,9
29292,NC1=COC(=N1)C1CO1,1.5578,70.15,-0.2051,-0.0065,0.1986,0.113566,28.81,-453.946418,-453.938612,-453.937668,-453.979264,9
29293,c1c(nc(o1)N2CC2)N,0.3597,73.42,-0.1884,0.0255,0.2139,0.125969,29.606,-434.064036,-434.05612,-434.055176,-434.097011,9
29294,c1c(c[nH]c1C2CC2)O,1.9983,80.87,-0.1764,0.0453,0.2217,0.148458,32.637,-401.965035,-401.95648,-401.955536,-401.998486,9
29295,OC1=CNC(=C1)C1CN1,1.2246,77.49,-0.1856,0.0301,0.2157,0.13736,31.567,-418.004506,-417.996104,-417.99516,-418.038056,9
29296,OC1=CNC(=C1)C1CO1,1.6626,73.74,-0.1869,0.0284,0.2152,0.124853,30.432,-437.889571,-437.881453,-437.880509,-437.922493,9
29297,c1c(c[nH]c1N2CC2)O,2.21,76.94,-0.1709,0.0522,0.2232,0.136613,31.742,-417.999156,-417.990704,-417.98976,-418.032637,9
29298,c1c(nc([nH]1)C2CC2)O,2.8393,76.91,-0.1877,0.0346,0.2223,0.13786,30.659,-418.039377,-418.031379,-418.030435,-418.072427,9
29299,OC1=CNC(=N1)C1CN1,2.2866,73.47,-0.1961,0.0204,0.2165,0.126882,29.522,-434.079997,-434.072194,-434.07125,-434.112815,9
29300,OC1=CNC(=N1)C1CO1,1.8739,69.33,-0.1987,0.0149,0.2136,0.113939,28.715,-453.959846,-453.952205,-453.951261,-453.992313,9
29301,c1c(nc([nH]1)N2CC2)O,1.7222,72.93,-0.1919,0.0339,0.2258,0.126084,29.619,-434.074571,-434.066739,-434.065794,-434.107972,9
29302,c1c(coc1N2CC2)O,2.739,73.47,-0.1849,0.033,0.2179,0.124416,30.035,-437.869307,-437.861254,-437.86031,-437.902454,9
29303,c1c(nc(o1)C2CC2)O,1.461,72.94,-0.2079,0.0075,0.2154,0.125405,29.246,-437.908997,-437.901288,-437.900343,-437.94166,9
29304,OC1=COC(=N1)C1CN1,1.0502,69.57,-0.2157,-0.0069,0.2088,0.11425,28.213,-453.947187,-453.939639,-453.938695,-453.97972,9
29305,OC1=COC(=N1)C1CO1,1.6235,65.88,-0.2216,-0.0152,0.2064,0.101268,27.465,-473.825201,-473.817729,-473.816785,-473.857792,9
29306,c1c(nc(o1)N2CC2)O,2.1578,69.26,-0.2009,0.0179,0.2187,0.113633,28.334,-453.943202,-453.935593,-453.934648,-453.975948,9
29307,Cc1c(c[nH]c1C#C)N,1.8561,89.01,-0.1789,0.0073,0.1862,0.135439,35.133,-380.880787,-380.871357,-380.870412,-380.914513,9
29308,Cc1c(c[nH]c1C#N)N,5.08,82.17,-0.2005,-0.0143,0.1862,0.125544,32.672,-396.987301,-396.978354,-396.977409,-397.020781,9
29309,Cc1c(c[nH]c1C#C)O,0.6368,84.42,-0.1883,0.0017,0.1901,0.122845,34.125,-400.758413,-400.749151,-400.748207,-400.792111,9
29310,Cc1c(c[nH]c1C#N)O,3.284,77.69,-0.2137,-0.0204,0.1933,0.112946,31.643,-416.864262,-416.855481,-416.854537,-416.897726,9
29311,Cc1c(coc1C#C)N,2.3259,84.68,-0.1947,-0.0108,0.1839,0.123201,33.403,-400.747926,-400.738954,-400.738009,-400.781263,9
29312,Cc1c(coc1C#N)N,5.8802,77.84,-0.2187,-0.034,0.1847,0.113145,31.092,-416.852067,-416.843527,-416.842582,-416.885186,9
29313,Cc1c[nH]c(c1C)C#C,1.3664,92.11,-0.1935,0.0061,0.1996,0.146454,35.091,-364.837026,-364.827536,-364.826591,-364.870975,9
29314,Cc1c[nH]c(c1N)C#C,1.3388,89.37,-0.1764,0.0129,0.1893,0.135518,35.115,-380.883584,-380.87418,-380.873236,-380.917235,9
29315,Cc1c[nH]c(c1O)C#C,1.8031,85.14,-0.1888,0.0061,0.1949,0.123076,33.97,-400.761547,-400.752346,-400.751402,-400.795225,9
29316,Cc1c[nH]c(c1C)C#N,4.495,85.11,-0.223,-0.0157,0.2073,0.136544,32.641,-380.943358,-380.934323,-380.933379,-380.977116,9
29317,Cc1c[nH]c(c1N)C#N,4.5631,82.31,-0.2015,-0.0071,0.1944,0.125702,32.618,-396.990734,-396.981847,-396.980903,-397.024107,9
29318,Cc1c[nH]c(c1O)C#N,3.8734,78.12,-0.2185,-0.0151,0.2033,0.113307,31.351,-416.867235,-416.858562,-416.857617,-416.900679,9
29319,Cc1coc(c1C)C#C,1.5732,87.79,-0.2076,-0.0124,0.1952,0.134067,33.523,-384.703855,-384.694724,-384.69378,-384.737511,9
29320,Cc1coc(c1N)C#C,2.4227,85.22,-0.1897,-0.0042,0.1855,0.123315,33.372,-400.751094,-400.742151,-400.741207,-400.784381,9
29321,Cc1coc(c1C)C#N,5.2348,80.78,-0.2392,-0.0358,0.2034,0.124032,31.191,-400.807795,-400.799089,-400.798145,-400.841258,9
29322,Cc1coc(c1N)C#N,5.7421,78.12,-0.2178,-0.0251,0.1927,0.113375,30.995,-416.856281,-416.847815,-416.846871,-416.88932,9
29323,C#Cc1c(c(c[nH]1)O)N,1.9874,80.71,-0.1886,-0.0037,0.1849,0.112653,33.032,-416.804118,-416.795225,-416.794281,-416.837781,9
29324,c1c(c(c([nH]1)C#N)N)O,2.5599,74.41,-0.2143,-0.0192,0.195,0.102467,30.981,-432.910205,-432.901715,-432.900771,-432.943327,9
29325,C#Cc1c(c(c[nH]1)N)N,1.4106,85.81,-0.1764,0.0135,0.19,0.124584,34.9,-396.927373,-396.917973,-396.917029,-396.961119,9
29326,C#Cc1c(c(c[nH]1)N)O,1.7353,81.75,-0.182,0.0066,0.1887,0.111841,34.191,-416.804083,-416.7948,-416.793856,-416.837651,9
29327,c1c(c(c([nH]1)C#N)N)N,5.1206,78.89,-0.1985,-0.0064,0.1921,0.114818,32.327,-413.034512,-413.025685,-413.024741,-413.067854,9
29328,C#Cc1c(c(co1)N)N,2.3712,81.74,-0.1892,-0.003,0.1862,0.112693,32.907,-416.795226,-416.786516,-416.785572,-416.828197,9
29329,c1c(c(c(o1)C#N)N)N,6.0588,74.82,-0.2177,-0.0241,0.1936,0.102786,30.457,-432.900344,-432.892148,-432.891204,-432.933013,9
29330,C#Cc1c(c(c[nH]1)O)O,1.713,77.03,-0.1914,0.0019,0.1933,0.099434,33.121,-436.681825,-436.672875,-436.671931,-436.714968,9
29331,Cc1c(c(c[nH]1)N)C#C,2.443,86.53,-0.1788,0.0211,0.1999,0.135493,35.124,-380.883533,-380.87409,-380.873146,-380.917537,9
29332,Cc1c(c(co1)N)C#C,1.212,81.73,-0.195,0.0006,0.1956,0.123182,33.533,-400.752643,-400.743636,-400.742691,-400.786099,9
29333,Cc1c(c(c[nH]1)O)C#C,2.4342,82.36,-0.1922,0.0135,0.2057,0.123199,33.846,-400.762203,-400.753118,-400.752174,-400.795803,9
29334,Cc1c(c(c[nH]1)N)C#N,5.8289,80.19,-0.1954,0.0016,0.197,0.125613,32.656,-396.992461,-396.983494,-396.982549,-397.026239,9
29335,Cc1c(c(co1)N)C#N,3.6673,75.7,-0.2127,-0.0206,0.1921,0.113049,31.28,-416.859336,-416.850711,-416.849767,-416.892693,9
29336,Cc1c(c(c[nH]1)O)C#N,5.3014,75.95,-0.211,-0.0065,0.2044,0.113233,31.387,-416.869735,-416.861058,-416.860114,-416.903347,9
29337,Cc1c[nH]c(c1C#C)C,2.6316,89.54,-0.1948,0.02,0.2148,0.146421,35.118,-364.838656,-364.829092,-364.828148,-364.872919,9
29338,Cc1c[nH]c(c1C#N)C,6.0673,83.19,-0.2199,-0.0005,0.2194,0.136553,32.624,-380.947666,-380.938561,-380.937617,-380.98176,9
29339,Cc1c[nH]c(c1C#C)N,2.5868,86.04,-0.1791,0.0284,0.2075,0.135677,34.903,-380.885084,-380.875748,-380.874803,-380.918737,9
29340,Cc1c[nH]c(c1C#N)N,5.8424,79.79,-0.2003,0.0101,0.2104,0.125787,32.46,-396.994465,-396.985613,-396.984669,-397.027866,9
29341,Cc1c[nH]c(c1C#C)O,1.493,81.31,-0.1854,0.0291,0.2145,0.123227,33.859,-400.764471,-400.755423,-400.754479,-400.797879,9
29342,Cc1c[nH]c(c1C#N)O,4.9175,75.04,-0.2101,0.0086,0.2187,0.113427,31.269,-416.872722,-416.864185,-416.863241,-416.905878,9
29343,Cc1coc(c1C#C)C,0.1621,84.77,-0.2105,-0.0001,0.2103,0.133969,33.644,-384.707684,-384.698455,-384.697511,-384.741615,9
29344,Cc1coc(c1C#N)C,3.7736,78.73,-0.2365,-0.022,0.2145,0.123965,31.291,-400.814455,-400.805651,-400.804707,-400.848203,9
29345,Cc1coc(c1C#C)N,1.3214,81.73,-0.185,0.0184,0.2034,0.123201,33.602,-400.756886,-400.747896,-400.746952,-400.790237,9
29346,Cc1coc(c1C#N)N,4.1025,75.65,-0.2083,-0.0007,0.2075,0.113182,31.293,-416.865028,-416.856487,-416.855543,-416.898143,9
29347,C#Cc1c(c[nH]c1N)O,2.7357,78.71,-0.1783,0.0217,0.2,0.112321,33.778,-416.808297,-416.799355,-416.798411,-416.841372,9
29348,c1c(c(c([nH]1)N)C#N)O,5.1974,72.38,-0.196,0.0041,0.2001,0.102336,31.389,-432.916208,-432.907704,-432.90676,-432.949114,9
29349,C#Cc1c(c[nH]c1N)N,2.7072,82.83,-0.1683,0.0293,0.1976,0.124681,35.0,-396.929766,-396.920518,-396.919573,-396.963067,9
29350,c1c(c(c([nH]1)N)C#N)N,5.6971,76.53,-0.1844,0.0119,0.1963,0.114769,32.586,-413.039023,-413.030261,-413.029317,-413.072091,9
29351,C#Cc1c(c[nH]c1O)N,1.4971,77.98,-0.1738,0.0313,0.2051,0.112202,34.002,-416.808986,-416.799989,-416.799045,-416.842093,9
29352,c1c(c(c([nH]1)O)C#N)N,4.7651,71.76,-0.1918,0.0116,0.2034,0.102355,31.45,-432.917188,-432.908718,-432.907773,-432.950027,9
29353,C#Cc1c(coc1N)N,0.395,78.38,-0.1769,0.0192,0.1962,0.112389,33.565,-416.802082,-416.793284,-416.79234,-416.834984,9
29354,c1c(c(c(o1)N)C#N)N,3.6589,72.29,-0.1956,0.0005,0.1961,0.102304,31.298,-432.910077,-432.901708,-432.900764,-432.94279,9
29355,C#Cc1c(c[nH]c1O)O,1.6603,73.88,-0.1843,0.0234,0.2077,0.099787,32.829,-436.687048,-436.678339,-436.677395,-436.719932,9
29356,c1c(c(c([nH]1)O)C#N)O,4.0012,67.66,-0.2046,0.0032,0.2078,0.089888,30.267,-452.793911,-452.785686,-452.784741,-452.826599,9
29357,Cc1c(c[nH]c1C=O)N,3.8064,83.2,-0.1955,-0.0367,0.1588,0.136578,32.956,-418.065628,-418.056625,-418.05568,-418.099242,9
29358,Cc1c(c[nH]c1C=O)O,2.6746,78.6,-0.2085,-0.0421,0.1664,0.123806,32.012,-437.942994,-437.934034,-437.933089,-437.977177,9
29359,Cc1c(coc1C=O)N,5.4696,78.58,-0.2143,-0.0493,0.165,0.123876,31.739,-437.926284,-437.917537,-437.916593,-437.959676,9
29360,Cc1c[nH]c(c1C)C=O,3.0561,85.9,-0.22,-0.0384,0.1816,0.147414,33.033,-402.021737,-402.012536,-402.011592,-402.055949,9
29361,Cc1c[nH]c(c1N)C=O,3.7905,83.45,-0.1997,-0.0291,0.1706,0.136705,32.963,-418.06943,-418.060513,-418.059569,-418.102813,9
29362,Cc1c[nH]c(c1O)C=O,4.6392,78.77,-0.2134,-0.0323,0.1811,0.124172,31.825,-437.945708,-437.936906,-437.935961,-437.979274,9
29363,Cc1coc(c1C)C=O,4.8339,81.32,-0.2364,-0.0509,0.1855,0.134628,31.917,-421.882161,-421.873167,-421.872222,-421.916133,9
29364,Cc1coc(c1N)C=O,5.8502,79.06,-0.2168,-0.04,0.1768,0.124016,31.705,-437.931132,-437.922474,-437.92153,-437.964343,9
29365,c1c(c(c([nH]1)C=O)N)O,3.1253,75.4,-0.2044,-0.0332,0.1712,0.113,31.796,-453.989297,-453.980613,-453.979669,-454.022573,9
29366,c1c(c(c([nH]1)C=O)N)N,4.1474,79.87,-0.1961,-0.0283,0.1678,0.125991,32.488,-434.113388,-434.104666,-434.103722,-434.146538,9
29367,c1c(c(c([nH]1)C=O)O)N,5.3223,74.68,-0.2126,-0.032,0.1806,0.114083,30.705,-453.991271,-453.983005,-453.982061,-454.024049,9
29368,c1c(c(c(o1)C=O)N)N,5.9603,75.74,-0.2162,-0.0393,0.1769,0.1134,31.138,-453.975323,-453.96692,-453.965976,-454.008216,9
29369,c1c(c(c([nH]1)C=O)O)O,4.7276,70.9,-0.2167,-0.0362,0.1805,0.100638,30.64,-473.86584,-473.857366,-473.856422,-473.899065,9
29370,Cc1cc([nH]c1)CC#C,1.1832,85.76,-0.195,0.044,0.239,0.147106,33.837,-364.823208,-364.814041,-364.813097,-364.85783,9
29371,Cc1c[nH]c(n1)CC#C,2.7454,81.04,-0.2103,0.0364,0.2468,0.135615,32.576,-380.888513,-380.879547,-380.878603,-380.92353,9
29372,Cc1cc([nH]c1)CC#N,2.6404,80.81,-0.2105,0.0246,0.2351,0.136826,31.776,-380.931043,-380.922225,-380.921281,-380.965583,9
29373,Cc1c[nH]c(n1)CC#N,1.5046,76.02,-0.2247,0.0179,0.2426,0.125292,30.493,-396.995426,-396.986796,-396.985851,-397.031167,9
29374,Cc1cc(oc1)CC#C,1.1267,81.63,-0.2157,0.0186,0.2343,0.134605,32.502,-384.691088,-384.682192,-384.681248,-384.725445,9
29375,Cc1coc(n1)CC#C,1.1319,77.08,-0.2346,0.0046,0.2392,0.123183,31.307,-400.755857,-400.747168,-400.746224,-400.790127,9
29376,Cc1cc(oc1)CC#N,4.4132,76.72,-0.231,0.0012,0.2322,0.124416,30.357,-400.798864,-400.790362,-400.789417,-400.833018,9
29377,Cc1coc(n1)CC#N,3.8827,72.28,-0.2497,-0.0134,0.2362,0.112913,29.206,-416.862407,-416.854099,-416.853155,-416.896474,9
29378,C#CCc1cc(c[nH]1)N,1.3218,82.09,-0.1734,0.0455,0.2189,0.136137,33.861,-380.866638,-380.857597,-380.856653,-380.900878,9
29379,C#CCc1[nH]cc(n1)N,2.468,77.62,-0.1821,0.0376,0.2197,0.124905,32.44,-396.935699,-396.926972,-396.926028,-396.969818,9
29380,c1c(c[nH]c1CC#N)N,2.5121,77.27,-0.1862,0.0261,0.2123,0.125878,31.79,-396.974609,-396.965934,-396.96499,-397.008717,9
29381,c1c(nc([nH]1)CC#N)N,2.0929,72.77,-0.1944,0.0193,0.2137,0.114591,30.371,-413.042731,-413.034366,-413.033422,-413.076774,9
29382,C#CCc1cc(co1)N,1.5202,77.19,-0.1918,0.0258,0.2176,0.123629,32.454,-400.735873,-400.727152,-400.726208,-400.769843,9
29383,C#CCc1nc(co1)N,1.3563,73.7,-0.2032,0.0073,0.2105,0.112411,31.185,-416.802999,-416.794518,-416.793574,-416.836929,9
29384,c1c(coc1CC#N)N,4.1355,73.28,-0.2067,0.0037,0.2104,0.11355,30.264,-416.842838,-416.834525,-416.833581,-416.876649,9
29385,c1c(nc(o1)CC#N)N,3.6514,69.02,-0.2158,-0.011,0.2049,0.102132,29.096,-432.909773,-432.901683,-432.900739,-432.943469,9
29386,C#CCc1cc(c[nH]1)O,1.5973,77.52,-0.1841,0.0419,0.226,0.123537,32.882,-400.744446,-400.73559,-400.734645,-400.778744,9
29387,C#CCc1[nH]cc(n1)O,2.4946,73.13,-0.1964,0.0309,0.2272,0.112679,31.104,-416.816536,-416.808177,-416.807233,-416.850313,9
29388,c1c(c[nH]c1CC#N)O,2.959,72.74,-0.1983,0.022,0.2203,0.113276,30.798,-416.851825,-416.843334,-416.84239,-416.885899,9
29389,c1c(nc([nH]1)CC#N)O,1.0181,68.31,-0.2101,0.0126,0.2227,0.102342,29.022,-432.922957,-432.914946,-432.914002,-432.956809,9
29390,C#CCc1nc(co1)O,0.6759,69.45,-0.2201,-0.0013,0.2189,0.100108,29.851,-436.681864,-436.673708,-436.672764,-436.715579,9
29391,c1c(nc(o1)CC#N)O,3.4685,64.8,-0.2344,-0.02,0.2144,0.089794,27.767,-452.787928,-452.780149,-452.779205,-452.82144,9
29392,Cc1cc([nH]c1)CC=O,1.1565,82.97,-0.2028,-0.0271,0.1757,0.147158,32.615,-402.003189,-401.993993,-401.993049,-402.038779,9
29393,Cc1c[nH]c(n1)CC=O,1.4837,76.63,-0.2093,-0.0397,0.1696,0.135802,31.051,-418.070777,-418.062056,-418.061111,-418.105488,9
29394,Cc1cc([nH]c1)NC=O,4.8928,80.96,-0.1864,0.0086,0.1949,0.13634,32.509,-418.070506,-418.061461,-418.060517,-418.105166,9
29395,Cc1c[nH]c(n1)NC=O,0.6822,76.57,-0.2043,-0.0099,0.1943,0.126071,30.08,-434.148287,-434.140072,-434.139128,-434.181352,9
29396,CC1=CNC(OC=N)=C1,2.4257,80.14,-0.1999,0.0113,0.2112,0.136081,32.028,-418.040801,-418.03195,-418.031006,-418.075001,9
29397,CC1=CNC(OC=N)=N1,2.2515,75.85,-0.2108,0.0064,0.2172,0.124836,30.72,-434.110446,-434.101793,-434.100849,-434.14467,9
29398,Cc1cc([nH]c1)OC=O,3.3838,74.7,-0.211,-0.0068,0.2043,0.123778,31.018,-437.943351,-437.934676,-437.933732,-437.97738,9
29399,Cc1c[nH]c(n1)OC=O,4.1365,70.71,-0.2214,-0.0135,0.2079,0.112407,29.781,-454.010946,-454.002437,-454.001493,-454.045209,9
29400,Cc1cc(oc1)CC=O,2.6985,77.85,-0.2188,-0.0265,0.1924,0.134462,31.373,-421.871808,-421.862887,-421.861942,-421.907017,9
29401,Cc1coc(n1)CC=O,2.5642,73.32,-0.2383,-0.0343,0.2039,0.123037,30.16,-437.936179,-437.927456,-437.926511,-437.971454,9
29402,Cc1cc(oc1)NC=N,1.9988,81.37,-0.1869,0.0103,0.1973,0.136672,31.838,-418.043537,-418.034877,-418.033932,-418.077163,9
29403,Cc1coc(n1)NC=N,1.5385,77.72,-0.207,-0.001,0.206,0.125347,30.399,-434.106221,-434.097734,-434.09679,-434.140187,9
29404,Cc1cc(oc1)NC=O,2.6765,76.55,-0.2019,-0.005,0.197,0.124421,30.55,-437.944992,-437.936569,-437.935625,-437.978529,9
29405,Cc1coc(n1)NC=O,2.2342,72.75,-0.2229,-0.0173,0.2056,0.113051,29.195,-454.007335,-453.99908,-453.998136,-454.04105,9
29406,CC1=COC(OC=N)=C1,3.1448,76.38,-0.2148,0.0043,0.2192,0.12356,30.559,-437.909948,-437.901345,-437.900401,-437.944204,9
29407,CC1=COC(OC=N)=N1,4.0984,72.34,-0.2329,-0.0115,0.2214,0.112203,29.323,-453.974223,-453.96585,-453.964906,-454.008251,9
29408,Cc1cc(oc1)OC=O,3.9929,70.48,-0.2286,-0.0124,0.2162,0.111253,29.51,-457.811716,-457.803272,-457.802328,-457.846129,9
29409,Cc1coc(n1)OC=O,4.2205,66.79,-0.2458,-0.0282,0.2176,0.099818,28.357,-473.874776,-473.866583,-473.865639,-473.908531,9
29410,c1c(c[nH]c1CC=O)N,1.7152,79.99,-0.1811,-0.0243,0.1568,0.136237,32.639,-418.046644,-418.037614,-418.03667,-418.081608,9
29411,c1c(nc([nH]1)CC=O)N,2.2321,75.65,-0.1899,-0.0311,0.1588,0.124999,31.238,-434.114069,-434.105346,-434.104402,-434.149009,9
29412,c1c(c[nH]c1NC=O)N,4.5138,77.74,-0.1714,0.0092,0.1806,0.125443,32.48,-434.11429,-434.105412,-434.104468,-434.148254,9
29413,c1c(nc([nH]1)NC=O)N,1.431,73.51,-0.1803,-0.0081,0.1723,0.115275,30.013,-450.195078,-450.187051,-450.186107,-450.227686,9
29414,NC1=CNC(OC=N)=C1,2.3547,76.54,-0.181,0.0126,0.1936,0.125065,32.102,-434.084332,-434.075566,-434.074621,-434.118211,9
29415,NC1=CNC(OC=N)=N1,2.5699,72.68,-0.1858,0.0075,0.1933,0.114,30.711,-450.157181,-450.148688,-450.147744,-450.190922,9
29416,c1c(c[nH]c1OC=O)N,3.8113,71.14,-0.1888,-0.0053,0.1835,0.112729,31.112,-453.986936,-453.978339,-453.977394,-454.020686,9
29417,c1c(nc([nH]1)OC=O)N,4.2403,67.65,-0.194,-0.0119,0.1821,0.101597,29.755,-470.057893,-470.049576,-470.048631,-470.091525,9
29418,c1c(coc1CC=O)N,3.7181,74.45,-0.1992,-0.0246,0.1746,0.123597,31.286,-437.915652,-437.906918,-437.905973,-437.950549,9
29419,c1c(nc(o1)CC=O)N,3.5386,70.31,-0.2088,-0.0323,0.1764,0.112276,30.042,-453.98346,-453.974961,-453.974017,-454.018297,9
29420,c1c(coc1NC=N)N,1.806,77.98,-0.1754,0.0119,0.1872,0.125849,31.758,-434.087813,-434.079349,-434.078405,-434.120995,9
29421,c1c(nc(o1)NC=N)N,1.9899,74.34,-0.1879,0.0007,0.1886,0.114575,30.307,-450.153274,-450.14499,-450.144046,-450.186758,9
29422,c1c(coc1NC=O)N,2.6678,73.28,-0.1876,-0.0035,0.1841,0.113586,30.484,-453.98937,-453.98115,-453.980206,-454.02244,9
29423,c1c(nc(o1)NC=O)N,3.0371,69.49,-0.1996,-0.0155,0.1841,0.102268,29.11,-470.054475,-470.046425,-470.045481,-470.087735,9
29424,NC1=COC(OC=N)=C1,3.1583,72.94,-0.1975,0.0059,0.2034,0.112759,30.484,-453.954261,-453.945866,-453.944922,-453.988004,9
29425,NC1=COC(OC=N)=N1,3.7828,68.87,-0.2064,-0.0092,0.1972,0.101424,29.266,-470.022024,-470.013855,-470.012911,-470.055565,9
29426,c1c(coc1OC=O)N,4.4944,67.22,-0.2071,-0.011,0.1961,0.100402,29.463,-473.856041,-473.847798,-473.846854,-473.889876,9
29427,c1c(nc(o1)OC=O)N,4.4075,63.5,-0.2155,-0.0262,0.1893,0.089037,28.304,-489.922588,-489.914609,-489.913665,-489.955853,9
29428,c1c(c[nH]c1CC=O)O,1.9591,75.25,-0.1925,-0.0284,0.1641,0.123679,31.629,-437.9241,-437.915268,-437.914324,-437.959069,9
29429,c1c(nc([nH]1)CC=O)O,2.4922,68.85,-0.1953,-0.0425,0.1528,0.112876,29.576,-453.998625,-453.990521,-453.989576,-454.032196,9
29430,c1c(nc([nH]1)NC=N)O,3.5886,73.52,-0.1802,0.0019,0.1822,0.11532,29.893,-450.17576,-450.167898,-450.166953,-450.208117,9
29431,c1c(c[nH]c1NC=O)O,4.172,73.21,-0.1802,0.0046,0.1849,0.112799,31.56,-453.992387,-453.983639,-453.982695,-454.026438,9
29432,c1c(nc([nH]1)NC=O)O,2.2176,68.82,-0.193,-0.0139,0.1791,0.102984,28.734,-470.075283,-470.067602,-470.066658,-470.107586,9
29433,OC1=CNC(OC=N)=C1,1.8411,72.09,-0.1912,0.0079,0.1992,0.112388,31.168,-453.96152,-453.952895,-453.951951,-453.995397,9
29434,OC1=CNC(OC=N)=N1,0.6766,68.3,-0.1991,0.0013,0.2003,0.101668,29.421,-470.037141,-470.028958,-470.028014,-470.070844,9
29435,c1c(c[nH]c1OC=O)O,2.0952,66.75,-0.2005,-0.0101,0.1904,0.100084,30.143,-473.86396,-473.85552,-473.854576,-473.897684,9
29436,c1c(nc([nH]1)OC=O)O,2.5809,63.29,-0.2086,-0.0185,0.1901,0.08928,28.447,-489.937542,-489.929546,-489.928602,-489.971029,9
29437,c1c(nc(o1)CC=O)O,1.9293,65.96,-0.2256,-0.0384,0.1872,0.099948,28.709,-473.86211,-473.853926,-473.852982,-473.896789,9
29438,c1c(coc1NC=N)O,2.5504,73.57,-0.184,0.006,0.1899,0.113255,30.734,-453.964685,-453.956412,-453.955467,-453.997727,9
29439,c1c(nc(o1)NC=N)O,3.1995,69.84,-0.2,-0.0061,0.1939,0.102225,29.027,-470.032233,-470.024259,-470.023315,-470.065481,9
29440,c1c(nc(o1)NC=O)O,3.24,65.06,-0.2134,-0.0227,0.1908,0.089909,27.82,-489.932981,-489.92524,-489.924296,-489.966006,9
29441,OC1=COC(OC=N)=N1,2.6487,64.58,-0.2216,-0.0165,0.2051,0.089117,27.903,-489.900646,-489.892791,-489.891847,-489.934017,9
29442,c1c(nc(o1)OC=O)O,2.6504,59.26,-0.2326,-0.0336,0.199,0.076722,26.937,-509.800793,-509.793135,-509.792191,-509.833817,9
29443,CC1=CCc2c1cc[nH]2,1.8602,85.56,-0.1781,0.0181,0.1961,0.150049,30.329,-364.862927,-364.855307,-364.854363,-364.894653,9
29444,CC1=CCc2c1cco2,0.6117,80.77,-0.1943,0.002,0.1963,0.137462,28.928,-384.728706,-384.721351,-384.720407,-384.760301,9
29445,CC1=CCc2c1nc[nH]2,3.4279,81.13,-0.1892,0.0096,0.1987,0.1387,28.973,-380.920427,-380.912995,-380.912051,-380.952116,9
29446,CC1=CCc2c1nco2,1.6454,76.48,-0.2064,-0.0083,0.1981,0.126043,27.714,-400.786499,-400.77929,-400.778346,-400.818082,9
29447,Cc1c[nH]c2c1C=CC2,1.9707,86.02,-0.1787,0.0125,0.1912,0.149881,30.486,-364.860223,-364.852472,-364.851528,-364.892205,9
29448,Cc1c[nH]c2c1cc[nH]2,3.1268,81.46,-0.1744,0.051,0.2254,0.137925,31.189,-380.919684,-380.911277,-380.910333,-380.952982,9
29449,Cc1c[nH]c2c1cco2,1.229,76.89,-0.1894,0.0325,0.2219,0.126306,29.064,-400.789284,-400.781758,-400.780814,-400.821051,9
29450,Cc1c[nH]c2c1nc[nH]2,4.8282,77.29,-0.1848,0.0364,0.2212,0.126821,29.636,-396.975805,-396.967786,-396.966842,-397.008527,9
29451,Cc1c[nH]c2c1nco2,3.0097,72.79,-0.2011,0.0135,0.2146,0.114874,27.82,-416.845272,-416.837902,-416.836958,-416.87704,9
29452,Cc1coc2c1C=CC2,0.5216,80.95,-0.1947,-0.0028,0.192,0.137449,29.011,-384.726722,-384.719295,-384.718351,-384.758461,9
29453,Cc1coc2c1cc[nH]2,1.1042,76.72,-0.1888,0.0353,0.2242,0.126521,28.954,-400.790012,-400.782586,-400.781642,-400.82162,9
29454,Cc1coc2c1cco2,1.6354,72.15,-0.2054,0.0194,0.2248,0.114303,27.192,-420.656772,-420.649755,-420.648811,-420.688138,9
29455,Cc1coc2c1nc[nH]2,2.4673,72.58,-0.2006,0.0218,0.2224,0.115225,27.488,-416.84391,-416.836743,-416.835799,-416.875407,9
29456,Cc1coc2c1nco2,0.8893,68.11,-0.2185,-0.0001,0.2184,0.102819,25.973,-436.710466,-436.703615,-436.702671,-436.741792,9
29457,c1c(c2c([nH]1)CC=C2)N,2.046,82.67,-0.1734,0.0145,0.1879,0.138923,30.502,-380.903383,-380.895719,-380.894775,-380.935068,9
29458,c1c[nH]c2c1c(c[nH]2)N,2.4114,77.92,-0.1629,0.0547,0.2177,0.127685,30.623,-396.962124,-396.95438,-396.953436,-396.993747,9
29459,c1coc2c1c(c[nH]2)N,1.6575,73.3,-0.1759,0.0364,0.2122,0.115038,29.182,-416.832543,-416.824828,-416.823884,-416.86496,9
29460,c1c(c2c([nH]1)[nH]cn2)N,3.9219,73.82,-0.1701,0.0387,0.2087,0.116493,29.154,-413.018895,-413.011462,-413.010518,-413.050299,9
29461,c1c(c2c([nH]1)ocn2)N,2.8052,69.3,-0.1823,0.0161,0.1984,0.103585,28.001,-432.888974,-432.881416,-432.880472,-432.921458,9
29462,c1c(c2c(o1)CC=C2)N,1.4296,77.55,-0.1881,-0.0014,0.1867,0.126613,28.896,-400.770384,-400.763131,-400.762187,-400.80176,9
29463,c1c[nH]c2c1c(co2)N,1.239,73.09,-0.1793,0.0435,0.2228,0.115704,28.848,-416.833871,-416.826617,-416.825673,-416.865133,9
29464,c1coc2c1c(co2)N,2.435,68.65,-0.1948,0.024,0.2188,0.103466,27.1,-436.700736,-436.693887,-436.692943,-436.731757,9
29465,c1c(c2c(o1)[nH]cn2)N,2.0875,69.03,-0.1869,0.0275,0.2144,0.104421,27.438,-432.888327,-432.881349,-432.880405,-432.91941,9
29466,c1c(c2c(o1)ocn2)N,1.6119,64.69,-0.2023,0.0027,0.2049,0.091941,25.976,-452.754935,-452.74825,-452.747306,-452.785877,9
29467,c1coc2c1C(=NC2)N,2.4457,73.14,-0.2135,0.0018,0.2153,0.115996,27.219,-416.842222,-416.835397,-416.834452,-416.873216,9
29468,c1[nH]c2c(n1)C(=NC2)N,3.0935,73.39,-0.2074,0.0127,0.2201,0.117287,27.297,-413.035093,-413.028216,-413.027272,-413.066095,9
29469,c1nc2c(o1)CN=C2N,1.1247,69.09,-0.2227,-0.0099,0.2128,0.104479,26.15,-432.899369,-432.892682,-432.891738,-432.930291,9
29470,c1c(c2c([nH]1)CC=C2)O,1.8739,78.04,-0.1807,0.0083,0.189,0.126344,29.539,-400.780833,-400.773335,-400.77239,-400.812442,9
29471,c1c[nH]c2c1c(c[nH]2)O,3.154,73.32,-0.171,0.0503,0.2213,0.114857,29.905,-416.839712,-416.831938,-416.830994,-416.871567,9
29472,c1coc2c1c(c[nH]2)O,0.8777,68.8,-0.1854,0.0303,0.2157,0.102427,28.312,-436.709475,-436.701932,-436.700988,-436.741472,9
29473,c1c(c2c([nH]1)[nH]cn2)O,4.5773,69.24,-0.181,0.0328,0.2138,0.103961,28.169,-432.896772,-432.889494,-432.88855,-432.928097,9
29474,c1c(c2c([nH]1)ocn2)O,2.3385,64.83,-0.1951,0.0091,0.2042,0.091318,26.839,-452.765963,-452.758815,-452.75787,-452.797468,9
29475,CC1=CCc2c1[nH]cc2,1.7112,87.09,-0.1741,0.0089,0.183,0.149974,30.391,-364.864434,-364.856792,-364.855848,-364.89617,9
29476,CC1=CCc2c1[nH]cn2,3.4293,82.2,-0.1883,-0.0011,0.1871,0.138594,29.035,-380.921011,-380.913604,-380.91266,-380.952619,9
29477,CC1=CCc2c1occ2,0.6683,82.73,-0.189,-0.0068,0.1821,0.137465,28.937,-384.731428,-384.724041,-384.723097,-384.763087,9
29478,CC1=CCc2c1ocn2,1.8801,77.99,-0.2044,-0.0187,0.1857,0.125984,27.739,-400.788274,-400.781073,-400.780128,-400.819831,9
29479,Cc1c[nH]c2c1CC=C2,1.3147,87.37,-0.174,0.0046,0.1786,0.149806,30.523,-364.862318,-364.854574,-364.85363,-364.894264,9
29480,Cc1c[nH]c2c1[nH]cc2,0.1477,82.59,-0.1687,0.0393,0.208,0.138803,30.638,-380.924769,-380.916886,-380.915941,-380.956733,9
29481,Cc1c[nH]c2c1[nH]cn2,2.0206,78.02,-0.1833,0.0254,0.2087,0.127793,28.947,-396.984431,-396.97694,-396.975996,-397.016102,9
29482,Cc1c[nH]c2c1occ2,2.1814,78.38,-0.1831,0.0201,0.2032,0.126638,28.825,-400.79211,-400.78465,-400.783706,-400.823874,9
29483,Cc1c[nH]c2c1ocn2,1.7245,73.93,-0.1983,0.003,0.2013,0.115375,27.417,-416.851356,-416.844155,-416.843211,-416.882949,9
29484,Cc1coc2c1CC=C2,1.2264,82.63,-0.1892,-0.011,0.1782,0.137427,29.0,-384.729484,-384.722074,-384.72113,-384.761193,9
29485,Cc1coc2c1[nH]cc2,2.6288,78.11,-0.1835,0.0215,0.205,0.126813,28.717,-400.792491,-400.785139,-400.784194,-400.824046,9
29486,Cc1coc2c1[nH]cn2,4.4162,73.53,-0.199,0.0077,0.2067,0.115645,27.148,-416.850633,-416.843586,-416.842641,-416.881999,9
29487,Cc1coc2c1occ2,0.4066,74.02,-0.1989,0.0023,0.2011,0.114445,27.061,-420.657698,-420.650686,-420.649742,-420.68912,9
29488,Cc1coc2c1ocn2,2.4922,69.57,-0.2154,-0.0148,0.2007,0.103088,25.736,-436.715309,-436.708512,-436.707567,-436.746604,9
29489,c1c(c2c([nH]1)C=CC2)N,1.5821,84.38,-0.1643,0.0055,0.1698,0.138901,30.505,-380.905757,-380.898105,-380.897161,-380.937401,9
29490,c1c[nH]c2c1[nH]cc2N,1.0461,78.88,-0.1617,0.0409,0.2026,0.12774,30.547,-396.966273,-396.958361,-396.957416,-396.998279,9
29491,c1c(c2c([nH]1)nc[nH]2)N,2.4948,74.4,-0.1751,0.027,0.2021,0.116744,28.891,-413.026014,-413.018541,-413.017597,-413.05757,9
29492,c1coc2c1[nH]cc2N,2.2097,74.89,-0.1705,0.0217,0.1922,0.115433,28.973,-416.83377,-416.826219,-416.825275,-416.865573,9
29493,c1c(c2c([nH]1)nco2)N,2.285,70.56,-0.1834,0.0044,0.1878,0.104246,27.534,-432.893053,-432.885841,-432.884897,-432.924504,9
29494,c1c(c2c(o1)C=CC2)N,1.9526,79.58,-0.18,-0.0099,0.1701,0.126659,28.842,-400.773418,-400.766196,-400.765252,-400.804746,9
29495,c1c[nH]c2c1occ2N,2.9332,74.54,-0.177,0.0252,0.2021,0.115998,28.5,-416.834581,-416.827397,-416.826453,-416.865822,9
29496,c1c(c2c(o1)nc[nH]2)N,4.7778,70.08,-0.1908,0.0108,0.2016,0.104792,26.965,-432.892914,-432.886029,-432.885085,-432.92397,9
29497,c1coc2c1occ2N,1.4668,70.62,-0.1883,0.0053,0.1935,0.103553,26.994,-436.700176,-436.693317,-436.692372,-436.731257,9
29498,c1c(c2c(o1)nco2)N,3.238,66.31,-0.2021,-0.0124,0.1897,0.09218,25.677,-452.75796,-452.751316,-452.750372,-452.788914,9
29499,c1coc2c1CN=C2N,1.9669,74.49,-0.2103,-0.0137,0.1966,0.11602,27.235,-416.842809,-416.835975,-416.835031,-416.873798,9
29500,c1nc2c(o1)C(=NC2)N,2.6713,70.02,-0.2246,-0.0271,0.1975,0.104464,26.086,-432.898065,-432.891402,-432.890458,-432.928967,9
29501,c1c(c2c([nH]1)C=CC2)O,1.3808,79.94,-0.1715,-0.0004,0.1711,0.126387,29.51,-400.78321,-400.775742,-400.774798,-400.814753,9
29502,c1c[nH]c2c1[nH]cc2O,1.0086,74.66,-0.1651,0.0389,0.2039,0.114751,29.943,-416.844242,-416.836228,-416.835284,-416.877296,9
29503,c1c(c2c([nH]1)nc[nH]2)O,1.9959,70.23,-0.1796,0.0242,0.2038,0.103959,28.214,-432.903734,-432.896354,-432.89541,-432.935241,9
29504,Cc1c[nH]c2c1CCC2,1.5896,87.02,-0.1847,0.054,0.2387,0.173926,31.885,-366.067114,-366.05887,-366.057926,-366.099773,9
29505,Cc1c[nH]c2c1CCN2,1.3966,83.23,-0.1676,0.0587,0.2264,0.162452,31.5,-382.102538,-382.09436,-382.093415,-382.135082,9
29506,Cc1c[nH]c2c1CCO2,0.4414,78.79,-0.1684,0.0654,0.2337,0.149592,30.837,-401.979899,-401.971698,-401.970754,-402.012691,9
29507,Cc1c[nH]c2c1COC2,2.6321,79.54,-0.1957,0.0451,0.2408,0.149628,30.373,-401.978423,-401.970248,-401.969304,-402.011364,9
29508,Cc1c[nH]c2c1NCC2,2.1593,83.56,-0.1692,0.0514,0.2206,0.162445,31.474,-382.100929,-382.092708,-382.091764,-382.133613,9
29509,Cc1c[nH]c2c1OCC2,2.6625,79.82,-0.1737,0.0468,0.2205,0.14971,30.664,-401.977592,-401.969422,-401.968478,-402.010373,9
29510,Cc1c[nH]c2c1OCO2,1.7271,71.8,-0.169,0.0472,0.2162,0.125486,29.466,-437.885534,-437.877662,-437.876718,-437.917835,9
29511,Cc1coc2c1CCC2,0.946,82.47,-0.2013,0.0301,0.2314,0.161567,30.393,-385.935407,-385.92746,-385.926516,-385.967924,9
29512,Cc1coc2c1CCN2,1.5446,79.2,-0.173,0.0423,0.2153,0.150188,30.01,-401.972376,-401.964541,-401.963597,-402.004662,9
29513,Cc1coc2c1CCO2,2.2184,74.45,-0.1838,0.0403,0.2242,0.137392,29.167,-421.848432,-421.840573,-421.839629,-421.88123,9
29514,Cc1coc2c1COC2,1.6709,75.17,-0.2126,0.0195,0.2321,0.137315,28.857,-421.844633,-421.836827,-421.835883,-421.877209,9
29515,Cc1coc2c1NCC2,1.4506,79.32,-0.1786,0.0291,0.2078,0.150261,29.841,-401.96882,-401.961017,-401.960073,-402.001102,9
29516,Cc1coc2c1OCC2,0.5826,75.41,-0.1892,0.0238,0.213,0.137405,29.062,-421.843953,-421.836133,-421.835188,-421.876572,9
29517,Cc1coc2c1OCO2,1.0792,67.48,-0.1825,0.0246,0.2071,0.113111,27.945,-457.750593,-457.743045,-457.742101,-457.782707,9
29518,c1c(c2c([nH]1)CCC2)N,1.6818,83.51,-0.1688,0.0575,0.2263,0.162983,31.892,-382.110388,-382.102222,-382.101278,-382.142762,9
29519,c1c(c2c([nH]1)NCC2)N,0.7524,79.7,-0.1586,0.0624,0.221,0.151479,31.53,-398.146068,-398.137939,-398.136995,-398.178385,9
29520,c1c(c2c([nH]1)OCC2)N,1.2676,75.24,-0.1596,0.073,0.2326,0.138641,30.855,-418.023426,-418.015274,-418.01433,-418.055955,9
29521,c1c(c2c([nH]1)COC2)N,2.882,76.05,-0.1799,0.0489,0.2288,0.138687,30.367,-418.021465,-418.013372,-418.012428,-418.054132,9
29522,c1c(c2c([nH]1)CCN2)N,1.6708,79.96,-0.1679,0.0546,0.2225,0.151655,31.353,-398.144253,-398.136191,-398.135247,-398.176495,9
29523,c1c(c2c([nH]1)CCO2)N,2.311,76.23,-0.1715,0.0483,0.2198,0.138707,30.702,-418.019369,-418.01126,-418.010316,-418.051858,9
29524,c1c(c2c([nH]1)OCO2)N,1.2879,68.43,-0.1666,0.0478,0.2144,0.114598,29.385,-453.927928,-453.920209,-453.919265,-453.959835,9
29525,c1c(c2c(o1)CCC2)N,1.669,79.03,-0.186,0.0355,0.2215,0.150794,30.242,-401.979213,-401.971457,-401.970513,-402.011332,9
29526,c1c(c2c(o1)NCC2)N,1.3656,75.63,-0.1658,0.0503,0.216,0.139377,29.908,-418.016577,-418.008896,-418.007952,-418.048532,9
29527,c1c(c2c(o1)OCC2)N,2.8328,70.96,-0.1754,0.0499,0.2254,0.126666,29.028,-437.892658,-437.885009,-437.884064,-437.924892,9
29528,c1c(c2c(o1)COC2)N,2.3818,71.76,-0.1975,0.0252,0.2227,0.126505,28.719,-437.888291,-437.880663,-437.879719,-437.920512,9
29529,c1c(c2c(o1)CCN2)N,0.9755,75.54,-0.1809,0.0343,0.2152,0.139441,29.695,-418.01212,-418.004464,-418.00352,-418.044151,9
29530,c1c(c2c(o1)CCO2)N,1.1221,71.87,-0.1849,0.0296,0.2145,0.12656,28.997,-437.886489,-437.878842,-437.877898,-437.918679,9
29531,c1c(c2c(o1)OCO2)N,1.6853,64.04,-0.1791,0.0315,0.2106,0.102295,27.857,-473.793883,-473.786517,-473.785573,-473.825598,9
29532,c1c(c2c([nH]1)CCC2)O,1.8767,79.13,-0.1782,0.0526,0.2308,0.150452,30.91,-401.988039,-401.980066,-401.979121,-402.02028,9
29533,c1c(c2c([nH]1)NCC2)O,1.9852,75.34,-0.1657,0.0576,0.2233,0.138957,30.547,-418.023498,-418.015559,-418.014615,-418.055691,9
29534,c1c(c2c([nH]1)OCC2)O,1.6032,70.91,-0.1665,0.0678,0.2343,0.126038,29.919,-437.90056,-437.892546,-437.891602,-437.933063,9
29535,c1c(c2c([nH]1)COC2)O,1.4882,71.73,-0.1894,0.0436,0.233,0.12601,29.456,-437.898462,-437.890446,-437.889502,-437.931325,9
29536,c1c(c2c([nH]1)CCN2)O,2.4162,75.48,-0.1756,0.0499,0.2255,0.139279,30.242,-418.021303,-418.013549,-418.012605,-418.053242,9
29537,c1c(c2c([nH]1)CCO2)O,2.7604,71.71,-0.1781,0.0453,0.2234,0.126209,29.711,-437.896734,-437.888861,-437.887917,-437.928982,9
29538,c1c(c2c([nH]1)OCO2)O,1.5301,64.04,-0.1738,0.0442,0.2181,0.102014,28.402,-473.80458,-473.797025,-473.796081,-473.836411,9
29539,[O-]C1=COC2=C1C[NH2+]C2,13.1824,79.59,-0.1153,-0.0198,0.0955,0.126623,28.254,-437.810259,-437.802855,-437.801911,-437.842322,9
29540,CC1=CCc2n1ccc2,1.8394,86.0,-0.196,0.0051,0.2011,0.149878,29.683,-364.868479,-364.861038,-364.860094,-364.900069,9
29541,CC1=CCc2n1cnc2,3.9833,81.02,-0.2131,-0.0079,0.2052,0.138836,28.188,-380.925159,-380.917947,-380.917003,-380.956645,9
29542,CC1=CCc2n1ccn2,3.7399,80.77,-0.2099,-0.0068,0.203,0.138525,28.42,-380.927301,-380.920055,-380.91911,-380.958785,9
29543,Cc1coc2n1ccn2,4.6969,72.3,-0.2167,0.0089,0.2255,0.1152,26.692,-416.851277,-416.844383,-416.843438,-416.882478,9
29544,c1cn2c(coc2n1)N,5.3546,68.85,-0.2085,0.0176,0.2261,0.104235,26.565,-432.8939,-432.887135,-432.886191,-432.924864,9
29545,c1cn2c(coc2n1)O,4.88,64.82,-0.2144,0.0158,0.2302,0.091576,25.674,-452.768706,-452.762101,-452.761157,-452.799559,9
29546,CC1=CCc2c1c[nH]c2,1.6955,86.55,-0.1852,0.018,0.2033,0.150223,30.322,-364.866004,-364.858415,-364.857471,-364.897661,9
29547,CC1=CCc2c1coc2,1.1174,81.89,-0.2039,-0.001,0.2028,0.137913,28.727,-384.732793,-384.725527,-384.724583,-384.76429,9
29548,c1c2c(co1)C(=NC2)N,1.7627,73.68,-0.218,-0.0108,0.2072,0.116284,27.153,-416.843486,-416.836699,-416.835755,-416.874437,9
29549,CC1=CCn2c1ccc2,1.6783,87.42,-0.1825,-0.0029,0.1797,0.150169,29.539,-364.869202,-364.861715,-364.860771,-364.900932,9
29550,CC1=CCn2c1ncc2,3.452,82.15,-0.2006,-0.0149,0.1857,0.138929,28.212,-380.928802,-380.921497,-380.920553,-380.960484,9
29551,CC1=CCn2c1cnc2,3.8263,82.29,-0.2005,-0.014,0.1865,0.139142,28.063,-380.926068,-380.918823,-380.917879,-380.957654,9
29552,Cc1c[nH]cc(c1=O)C,5.7944,83.32,-0.2071,-0.0061,0.201,0.148622,32.692,-402.026151,-402.017412,-402.016468,-402.059343,9
29553,Cc1c[nH]cc(c1=O)N,5.4683,81.44,-0.1852,-0.0058,0.1795,0.138052,32.322,-418.077511,-418.069149,-418.068205,-418.110037,9
29554,Cc1c[nH]cc(c1=O)O,6.9538,76.63,-0.1981,-0.0087,0.1895,0.12514,31.541,-437.943594,-437.935297,-437.934353,-437.976155,9
29555,Cc1cocc(c1=O)C,3.0041,78.09,-0.2344,-0.031,0.2034,0.135974,31.389,-421.890042,-421.881533,-421.880589,-421.923125,9
29556,Cc1cocc(c1=O)N,2.7307,76.18,-0.2087,-0.0305,0.1782,0.125333,31.069,-437.940443,-437.932293,-437.931349,-437.972885,9
29557,CC1=COC=C([O-])C1=[NH2+],5.2172,80.19,-0.1805,-0.0446,0.1359,0.124683,31.188,-437.922461,-437.914305,-437.91336,-437.954785,9
29558,Cc1cocc(c1=O)O,4.154,71.51,-0.2277,-0.0338,0.1939,0.112584,30.063,-457.807106,-457.799096,-457.798152,-457.839543,9
29559,c1c(c(=O)c(c[nH]1)N)N,5.4428,79.27,-0.1743,-0.0067,0.1676,0.127431,31.974,-434.126888,-434.11884,-434.117896,-434.158828,9
29560,NC1=CNC=C(O)C1=N,5.5385,79.93,-0.1635,0.0042,0.1676,0.126509,32.551,-434.097942,-434.089624,-434.088679,-434.130198,9
29561,c1c(c(=O)c(c[nH]1)O)N,6.6412,74.67,-0.1806,-0.0093,0.1713,0.114407,31.293,-453.994148,-453.986144,-453.9852,-454.026149,9
29562,c1c(c(=O)c(co1)N)N,2.9047,73.99,-0.199,-0.0312,0.1678,0.114659,30.743,-453.989099,-453.981259,-453.980315,-454.020981,9
29563,NC1=COC=C([O-])C1=[NH2+],5.6916,77.47,-0.1799,-0.0476,0.1323,0.114142,30.554,-453.966985,-453.959149,-453.958205,-453.998927,9
29564,c1c(c(=O)c(co1)O)N,3.82,69.52,-0.2064,-0.0341,0.1723,0.101828,29.833,-473.856862,-473.84915,-473.848206,-473.88874,9
29565,OC1=CNC=C(O)C1=N,6.987,75.23,-0.1718,0.0024,0.1741,0.113464,31.783,-453.964075,-453.95567,-453.954726,-453.996777,9
29566,c1c(c(=O)c(c[nH]1)O)O,8.0947,69.94,-0.1907,-0.0115,0.1792,0.101436,30.573,-473.860315,-473.852328,-473.851384,-473.892447,9
29567,c1c(c(=O)c(co1)O)O,5.2747,64.91,-0.2212,-0.0369,0.1843,0.08905,28.86,-493.723542,-493.71595,-493.715006,-493.755461,9
29568,Cc1c[nH]cc1C2CC2,1.6216,86.02,-0.1956,0.0538,0.2494,0.172147,33.454,-366.041776,-366.032957,-366.032013,-366.075794,9
29569,CC1=CNC=C1C1CN1,2.9931,82.23,-0.2046,0.0446,0.2492,0.161084,32.4,-382.081548,-382.072862,-382.071918,-382.115687,9
29570,CC1=CNC=C1C1CO1,2.3252,79.47,-0.2018,0.0428,0.2445,0.1483,31.587,-401.965145,-401.956652,-401.955708,-401.998746,9
29571,Cc1c[nH]cc1N2CC2,2.0545,83.28,-0.1831,0.0543,0.2374,0.160351,32.661,-382.074882,-382.066253,-382.065309,-382.108237,9
29572,Cc1cocc1C2CC2,1.07,81.42,-0.2129,0.0279,0.2408,0.159918,31.857,-385.91042,-385.901949,-385.901004,-385.94407,9
29573,CC1=COC=C1C1CN1,1.6316,77.77,-0.2218,0.0189,0.2407,0.148731,30.863,-401.94934,-401.940976,-401.940032,-401.98321,9
29574,CC1=COC=C1C1CO1,2.1909,74.73,-0.2199,0.0177,0.2377,0.135906,30.072,-421.832221,-421.82402,-421.823076,-421.865659,9
29575,Cc1cocc1N2CC2,1.4749,78.76,-0.2015,0.0293,0.2308,0.148147,30.969,-401.943515,-401.935256,-401.934311,-401.976638,9
29576,c1c(c(c[nH]1)N)C2CC2,1.6834,82.64,-0.1729,0.0558,0.2287,0.161337,33.408,-382.085974,-382.077314,-382.076369,-382.119412,9
29577,NC1=CNC=C1C1CN1,3.1711,78.92,-0.1802,0.0458,0.226,0.150254,32.352,-398.12555,-398.117023,-398.116079,-398.159165,9
29578,NC1=CNC=C1C1CO1,2.3202,76.09,-0.182,0.0441,0.2262,0.137248,31.612,-418.007975,-417.999517,-417.998572,-418.041451,9
29579,c1c(c(c[nH]1)N2CC2)N,1.4604,79.83,-0.1722,0.0576,0.2298,0.149433,32.645,-398.118934,-398.110363,-398.109419,-398.1522,9
29580,c1c(c(co1)N)C2CC2,1.8229,78.12,-0.1921,0.0318,0.2238,0.149168,31.663,-401.954999,-401.946741,-401.945797,-401.988283,9
29581,NC1=COC=C1C1CN1,2.3063,74.22,-0.2,0.0187,0.2187,0.138018,30.665,-417.993227,-417.985055,-417.984111,-418.027012,9
29582,NC1=COC=C1C1CO1,2.4876,71.42,-0.2008,0.0207,0.2215,0.125025,29.93,-437.875379,-437.867315,-437.866371,-437.908598,9
29583,c1c(c(co1)N2CC2)N,1.3073,75.4,-0.1925,0.0344,0.2269,0.13747,30.727,-417.988066,-417.980033,-417.979089,-418.020854,9
29584,c1c(c(c[nH]1)O)C2CC2,1.858,78.43,-0.1851,0.0483,0.2333,0.148952,32.239,-401.964432,-401.956057,-401.955113,-401.997749,9
29585,OC1=CNC=C1C1CN1,1.9784,74.87,-0.1934,0.037,0.2304,0.138032,31.1,-418.003877,-417.99573,-417.994786,-418.036885,9
29586,OC1=CNC=C1C1CO1,1.6901,72.01,-0.1948,0.0358,0.2306,0.124609,30.674,-437.885268,-437.876939,-437.875995,-437.918793,9
29587,c1c(c(c[nH]1)O)N2CC2,3.0771,76.13,-0.1855,0.0413,0.2268,0.137175,31.103,-417.997024,-417.988887,-417.987943,-418.030579,9
29588,Cc1c[nH]cc1CC#C,2.2215,83.94,-0.2018,0.045,0.2468,0.147151,34.057,-364.820562,-364.811432,-364.810488,-364.854697,9
29589,Cc1c[nH]cc1CC#N,5.2291,78.94,-0.2151,0.0293,0.2443,0.137047,31.809,-380.930426,-380.921708,-380.920764,-380.964449,9
29590,Cc1cocc1CC#C,0.7006,79.27,-0.2199,0.0207,0.2406,0.134853,32.458,-384.688567,-384.67977,-384.678826,-384.722455,9
29591,Cc1cocc1CC#N,3.3579,74.36,-0.2337,0.0054,0.2392,0.124688,30.283,-400.796919,-400.788526,-400.787582,-400.830618,9
29592,C#CCc1c[nH]cc1N,2.0022,80.73,-0.1767,0.0467,0.2234,0.136414,33.894,-380.86586,-380.856961,-380.856017,-380.89933,9
29593,c1c(c(c[nH]1)N)CC#N,4.622,75.67,-0.1906,0.0304,0.221,0.126233,31.67,-396.975577,-396.96706,-396.966116,-397.009014,9
29594,C#CCc1cocc1N,1.1979,76.18,-0.1955,0.0244,0.2198,0.12427,32.113,-400.734294,-400.725823,-400.724879,-400.767473,9
29595,c1c(c(co1)N)CC#N,2.2632,71.19,-0.209,0.0082,0.2173,0.113964,30.008,-416.842482,-416.834349,-416.833405,-416.875629,9
29596,C#CCc1c[nH]cc1O,2.2183,76.77,-0.1883,0.0396,0.2279,0.124038,32.586,-400.744784,-400.73626,-400.735316,-400.777874,9
29597,c1c(c(c[nH]1)O)CC#N,5.4038,71.36,-0.2049,0.0348,0.2397,0.113329,30.909,-416.852502,-416.843992,-416.843048,-416.886619,9
29598,Cc1c[nH]cc1CC=O,4.2608,79.99,-0.2085,-0.0138,0.1946,0.14726,32.719,-402.00149,-401.992406,-401.991461,-402.036258,9
29599,Cc1c[nH]cc1NC=O,3.2021,78.64,-0.1936,0.0195,0.2131,0.137137,31.935,-418.074999,-418.066329,-418.065385,-418.108603,9
29600,CC1=CNC=C1OC=N,4.7112,78.8,-0.2097,0.0238,0.2335,0.136178,32.044,-418.038775,-418.02986,-418.028916,-418.073238,9
29601,Cc1c[nH]cc1OC=O,5.354,73.39,-0.2197,0.0073,0.227,0.123944,30.981,-437.942428,-437.933714,-437.93277,-437.976723,9
29602,Cc1cocc1CC=O,1.7408,75.17,-0.2261,-0.0275,0.1986,0.134866,31.207,-421.868759,-421.859962,-421.859018,-421.903442,9
29603,Cc1cocc1NC=N,3.5259,78.56,-0.1961,0.0185,0.2147,0.136916,31.724,-418.039764,-418.031166,-418.030222,-418.073229,9
29604,Cc1cocc1NC=O,4.2128,73.7,-0.2117,0.0026,0.2142,0.124686,30.422,-437.94173,-437.933372,-437.932428,-437.975111,9
29605,CC1=COC=C1OC=N,2.3231,74.44,-0.2259,0.0056,0.2315,0.123876,30.426,-437.905172,-437.896642,-437.895698,-437.939214,9
29606,Cc1cocc1OC=O,3.0944,69.19,-0.2371,-0.007,0.2301,0.111569,29.421,-457.807882,-457.799522,-457.798577,-457.841775,9
29607,c1c(c(c[nH]1)N)CC=O,3.8629,77.09,-0.1803,-0.0188,0.1615,0.136392,32.751,-418.045332,-418.03642,-418.035476,-418.079346,9
29608,c1c(c(c[nH]1)NC=O)N,4.4658,74.81,-0.1923,0.0242,0.2165,0.12636,31.328,-434.119586,-434.11097,-434.110026,-434.153899,9
29609,NC1=CNC=C1OC=N,4.017,74.8,-0.1878,0.0262,0.214,0.125181,32.039,-434.082477,-434.073651,-434.072707,-434.117085,9
29610,c1c(c(c[nH]1)OC=O)N,5.0801,69.74,-0.1939,0.0077,0.2016,0.112966,31.016,-453.986078,-453.977472,-453.976528,-454.020186,9
29611,c1c(c(co1)N)CC=O,1.7103,72.13,-0.1958,-0.0321,0.1638,0.124012,31.265,-437.912975,-437.904392,-437.903448,-437.946846,9
29612,c1c(c(co1)NC=N)N,3.6053,75.01,-0.1947,0.0198,0.2146,0.126354,31.084,-434.083748,-434.07541,-434.074465,-434.116891,9
29613,c1c(c(co1)NC=O)N,4.7002,70.16,-0.2102,0.0046,0.2148,0.114031,29.874,-453.985703,-453.977548,-453.976603,-454.018823,9
29614,NC1=COC=C1OC=N,1.5093,70.93,-0.2056,0.01,0.2156,0.113036,30.323,-453.949151,-453.940818,-453.939873,-453.982873,9
29615,c1c(c(co1)OC=O)N,2.9578,65.78,-0.2126,-0.0059,0.2067,0.100698,29.34,-473.851959,-473.843788,-473.842844,-473.885571,9
29616,c1c(c(c[nH]1)O)CC=O,4.9728,72.76,-0.2012,-0.0064,0.1949,0.1236,31.824,-437.922732,-437.913859,-437.912915,-437.957877,9
29617,c1c(c(c[nH]1)O)NC=N,2.2659,75.89,-0.1778,0.0364,0.2142,0.125577,32.508,-434.093517,-434.084689,-434.083744,-434.127117,9
29618,c1c(c(c[nH]1)O)NC=O,4.1906,71.02,-0.1948,0.0211,0.216,0.113439,31.122,-453.996593,-453.988065,-453.987121,-454.029979,9
29619,OC1=CNC=C1OC=N,2.6784,71.28,-0.1835,0.003,0.1865,0.113883,29.539,-453.969269,-453.961529,-453.960585,-454.001887,9
29620,c1c(c(c[nH]1)OC=O)O,4.3772,65.87,-0.2086,-0.0024,0.2062,0.100615,29.832,-473.862907,-473.854667,-473.853723,-473.896351,9
29621,OC1=COC=C1OC=N,3.5924,67.09,-0.2014,-0.0135,0.1879,0.101588,27.743,-473.835795,-473.828428,-473.827484,-473.868578,9
29622,c1c(c(co1)OC=O)O,1.6887,61.93,-0.2287,-0.0172,0.2115,0.088295,28.125,-493.727391,-493.719542,-493.718597,-493.760526,9
29623,CN1C(=N)C=CN=C1O,1.4413,75.85,-0.2087,-0.0213,0.1874,0.127163,29.503,-434.125264,-434.117494,-434.11655,-434.157651,9
29624,CN1C(=N)C=NC=C1O,3.0152,77.91,-0.1953,-0.0366,0.1587,0.126009,30.299,-434.098583,-434.090588,-434.089644,-434.131116,9
29625,CN1C(=N)N=CN=C1C,3.4238,78.68,-0.2272,-0.0482,0.179,0.138236,30.332,-414.24102800000003,-414.232828,-414.231883,-414.274047,9
29626,CN1C(=N)N=CN=C1O,3.1623,71.09,-0.2298,-0.0364,0.1934,0.115635,28.345,-450.185619,-450.177964,-450.177019,-450.218087,9
29627,Cc1cccc(=O)n1C,4.2031,83.54,-0.2057,-0.0313,0.1744,0.148784,31.608,-402.029068,-402.02067,-402.019726,-402.062228,9
29628,Cn1c(cccc1=O)N,5.2497,80.82,-0.1915,-0.0169,0.1746,0.138151,31.399,-418.082113,-418.074077,-418.073133,-418.114302,9
29629,Cn1c(cccc1=O)O,4.9378,76.04,-0.2024,-0.023,0.1794,0.125567,30.266,-437.961477,-437.953529,-437.952585,-437.993897,9
29630,Cc1nccc(=O)n1C,2.8619,78.16,-0.2336,-0.04,0.1935,0.137185,30.554,-418.088039,-418.07976,-418.078816,-418.121174,9
29631,Cn1c(=O)ccnc1N,4.0879,75.27,-0.2183,-0.0233,0.195,0.126961,30.111,-434.148292,-434.14046,-434.139516,-434.180378,9
29632,Cc1cncc(=O)n1C,4.6086,79.77,-0.2195,-0.0531,0.1664,0.136977,30.659,-418.072425,-418.06415,-418.063206,-418.105426,9
29633,Cn1c(cncc1=O)N,5.7656,77.42,-0.2039,-0.0403,0.1636,0.126236,30.451,-434.124773,-434.116834,-434.115889,-434.156952,9
29634,Cc1ncnc(=O)n1C,5.145,73.07,-0.2591,-0.0584,0.2007,0.12538,29.566,-434.143509,-434.135262,-434.134318,-434.177058,9
29635,Cn1c(ncnc1=O)N,6.5683,70.12,-0.2457,-0.0352,0.2105,0.115067,29.314,-450.207273,-450.199392,-450.198448,-450.239624,9
29636,Cc1ccnc(=O)n1C,6.2065,78.78,-0.2271,-0.0494,0.1776,0.13691,30.603,-418.081226,-418.072853,-418.071909,-418.114991,9
29637,Cn1c(ccnc1=O)N,7.4856,75.86,-0.214,-0.0295,0.1845,0.126337,30.504,-434.137939,-434.129958,-434.129013,-434.170253,9
29638,CN1C(=N)OC(C)=C1C,3.6617,81.66,-0.1772,0.0408,0.218,0.158035,35.013,-419.250866,-419.240988,-419.240044,-419.286102,9
29639,CN1C(=N)OC(C)=C1O,3.3378,74.42,-0.1804,0.0401,0.2205,0.134395,33.87,-455.170505,-455.160915,-455.15997,-455.20505,9
29640,CN1C(=N)OC(N)=C1C,2.8573,77.58,-0.1785,0.0403,0.2188,0.147279,34.605,-435.2972,-435.287565,-435.28662,-435.331976,9
29641,CN1C(=N)OC(N)=C1N,3.5912,74.26,-0.1708,0.0534,0.2242,0.136971,33.969,-451.342388,-451.33315,-451.332206,-451.376162,9
29642,CN1C(=N)OC(N)=C1O,3.5505,70.06,-0.1756,0.0567,0.2324,0.124371,32.953,-471.220012,-471.210815,-471.20987,-471.255333,9
29643,CN1C(=N)OC(O)=C1C,2.7777,73.42,-0.1754,0.0491,0.2244,0.134473,33.887,-455.171754,-455.162189,-455.161245,-455.206356,9
29644,CN1C(=N)OC(O)=C1N,3.5483,69.85,-0.1713,0.0487,0.22,0.123835,33.405,-471.214416,-471.205089,-471.204145,-471.248555,9
29645,CN1C(=N)OC(O)=C1O,3.5753,65.66,-0.175,0.0411,0.2161,0.111241,32.537,-491.089744,-491.080556,-491.079612,-491.124131,9
29646,Cc1c(n(c(=O)[nH]1)C)C,4.0028,80.2,-0.179,0.0484,0.2274,0.158835,35.161,-419.285935,-419.276127,-419.275183,-419.320282,9
29647,Cc1c(n(c(=O)[nH]1)C)N,4.7632,76.71,-0.171,0.0551,0.2261,0.1477,35.069,-435.329486,-435.319624,-435.31868,-435.363952,9
29648,Cc1c(n(c(=O)[nH]1)C)O,3.6174,72.74,-0.1806,0.0467,0.2273,0.134957,34.191,-455.20619,-455.196507,-455.195563,-455.240482,9
29649,Cc1c([nH]c(=O)n1C)N,4.7397,76.23,-0.1721,0.0537,0.2258,0.147881,34.889,-435.3287,-435.319002,-435.318057,-435.362907,9
29650,Cn1c(c([nH]c1=O)N)N,4.1243,72.63,-0.1688,0.0609,0.2297,0.137029,34.535,-451.374166,-451.364574,-451.363629,-451.408329,9
29651,Cn1c(c([nH]c1=O)N)O,4.2635,68.49,-0.1738,0.0573,0.2311,0.124645,33.434,-471.252126,-471.24276,-471.241816,-471.286275,9
29652,Cc1c([nH]c(=O)n1C)O,3.5827,72.01,-0.181,0.0457,0.2267,0.135024,34.11,-455.204917,-455.195365,-455.194421,-455.238977,9
29653,Cn1c(c([nH]c1=O)O)N,4.0129,68.42,-0.1722,0.0454,0.2176,0.124302,33.686,-471.247475,-471.238091,-471.237147,-471.281345,9
29654,Cn1c(c([nH]c1=O)O)O,4.0428,64.34,-0.1761,0.0383,0.2144,0.111771,32.785,-491.123384,-491.114228,-491.113284,-491.157049,9
29655,Cc1c(oc(=O)n1C)C,5.0282,76.09,-0.1992,0.0345,0.2337,0.146462,33.631,-439.160548,-439.151056,-439.150112,-439.194791,9
29656,Cc1c(n(c(=O)o1)C)N,5.619,72.73,-0.1899,0.0433,0.2332,0.135554,33.369,-455.204165,-455.194766,-455.193822,-455.238275,9
29657,Cc1c(oc(=O)n1C)N,4.0398,72.05,-0.2011,0.0338,0.2348,0.135604,33.269,-455.206967,-455.197669,-455.196725,-455.240906,9
29658,Cn1c(c(oc1=O)N)N,4.7034,68.71,-0.1889,0.0465,0.2354,0.125115,32.717,-471.251915,-471.242909,-471.241965,-471.285443,9
29659,Cn1c(c(oc1=O)N)O,4.3624,64.72,-0.1948,0.0474,0.2422,0.112725,31.628,-491.129279,-491.120508,-491.119564,-491.162746,9
29660,Cc1c(oc(=O)n1C)O,3.6954,67.99,-0.1923,0.0479,0.2401,0.122731,32.622,-475.08225,-475.072903,-475.071959,-475.116471,9
29661,Cn1c(c(oc1=O)O)N,4.4517,64.4,-0.189,0.045,0.234,0.111813,32.272,-491.124584,-491.115323,-491.114379,-491.15891,9
29662,CN1C(=N)OC=C1C#C,2.8185,79.01,-0.1946,-0.022,0.1726,0.111619,31.348,-416.798635,-416.789922,-416.788978,-416.832841,9
29663,CN1C(=N)OC=C1C#N,1.5896,72.92,-0.2169,-0.0471,0.1699,0.101296,29.193,-432.900348,-432.891966,-432.891022,-432.934866,9
29664,Cn1c(c[nH]c1=O)C#C,2.9724,78.53,-0.1951,-0.013,0.1821,0.112518,31.435,-416.838784,-416.830186,-416.829242,-416.872025,9
29665,Cn1c(coc1=O)C#C,4.2649,73.25,-0.2168,-0.0287,0.1881,0.10004,29.935,-436.70798,-436.699662,-436.698718,-436.741167,9
29666,Cn1c(coc1=O)C#N,0.4317,67.4,-0.243,-0.054,0.189,0.089774,27.785,-452.808956,-452.801004,-452.80006,-452.841999,9
29667,CN1C(=N)OC=C1C=O,2.6004,73.94,-0.2116,-0.0655,0.1462,0.112478,29.694,-453.979688,-453.971351,-453.970407,-454.013174,9
29668,Cn1c(c[nH]c1=O)C=O,3.8138,73.15,-0.2155,-0.0538,0.1616,0.113412,29.609,-454.021573,-454.013313,-454.012368,-454.054721,9
29669,Cn1c(coc1=O)C=O,2.5685,67.74,-0.2368,-0.071,0.1658,0.100734,28.372,-473.8886,-473.880531,-473.879587,-473.921739,9
29670,CN1C(=O)NC=CC1=N,3.9575,75.01,-0.2267,-0.026,0.2007,0.127323,29.673,-434.144299,-434.136433,-434.135489,-434.176742,9
29671,CN1C(=O)OC=CC1=N,3.3673,70.52,-0.2527,-0.0392,0.2135,0.114397,28.51,-454.010002,-454.002283,-454.001339,-454.042515,9
29672,CN1C(=N)NC=CC1=O,4.9907,75.05,-0.227,-0.0299,0.1971,0.126819,30.063,-434.136462,-434.128502,-434.127557,-434.16894,9
29673,CN1C(=N)NC=NC1=O,5.4817,70.38,-0.2513,-0.0423,0.2091,0.115233,28.757,-450.195049,-450.187234,-450.18629,-450.227681,9
29674,CN1C(=N)OC=CC1=N,3.2579,76.05,-0.2353,-0.0328,0.2025,0.126286,29.705,-434.102492,-434.094502,-434.093558,-434.135498,9
29675,CN1C(=N)OC=CC1=O,2.8322,70.55,-0.2486,-0.044,0.2046,0.11406,28.716,-454.005867,-453.99811,-453.997166,-454.038375,9
29676,CN1C(=N)OC=NC1=N,2.3121,71.66,-0.245,-0.0455,0.1995,0.114682,28.564,-450.165915,-450.158004,-450.15706,-450.199341,9
29677,CN1C(=N)OC=NC1=O,3.11,66.02,-0.2667,-0.0574,0.2093,0.1024,27.592,-470.065871,-470.058209,-470.057265,-470.098558,9
29678,Cn1c(=O)cc[nH]c1=O,3.6816,69.62,-0.2477,-0.0374,0.2103,0.114872,28.755,-454.047912,-454.040094,-454.03915,-454.080581,9
29679,CN1C(=O)NC=NC1=N,3.1173,70.52,-0.2456,-0.0387,0.2069,0.115743,28.449,-450.205196,-450.19747,-450.196526,-450.237713,9
29680,Cn1c(=O)[nH]cnc1=O,3.7383,65.05,-0.2753,-0.0506,0.2247,0.103156,27.544,-470.105219,-470.097491,-470.096547,-470.138269,9
29681,Cn1c(=O)ccoc1=O,2.0089,65.25,-0.2778,-0.0522,0.2256,0.101917,27.659,-473.91228,-473.904631,-473.903686,-473.944845,9
29682,CN1C(=O)OC=NC1=N,1.4629,66.18,-0.2671,-0.0525,0.2146,0.1028,27.404,-470.07273,-470.065126,-470.064182,-470.105322,9
29683,Cn1c(=O)ncoc1=O,1.1651,60.8,-0.2946,-0.0661,0.2286,0.090215,26.568,-489.971417,-489.963843,-489.962899,-490.004262,9
29684,Cc1cc(n(c1C)C)C,1.8564,92.66,-0.1793,0.0524,0.2317,0.19273,37.934,-367.268936,-367.258224,-367.257279,-367.305616,9
29685,Cc1cc(n(c1N)C)C,1.077,88.63,-0.1806,0.0565,0.2371,0.181865,37.667,-383.315939,-383.305403,-383.304459,-383.351622,9
29686,Cc1cc(n(c1O)C)C,0.8837,84.69,-0.1676,0.06,0.2277,0.169065,37.032,-403.193668,-403.183111,-403.182166,-403.229453,9
29687,Cc1cc(c(n1C)C)N,1.5733,88.98,-0.1666,0.0513,0.2179,0.181803,37.749,-383.312442,-383.301832,-383.300888,-383.348318,9
29688,Cc1cc(c(n1C)O)N,1.2584,81.08,-0.1618,0.055,0.2168,0.158527,36.538,-419.235745,-419.22563,-419.224685,-419.270417,9
29689,Cc1cc(c(n1C)C)O,1.7669,84.87,-0.1693,0.05,0.2192,0.169203,37.002,-403.191645,-403.181212,-403.180268,-403.227218,9
29690,Cc1cc(c(n1C)N)O,0.6351,80.61,-0.1708,0.055,0.2258,0.158477,36.612,-419.237694,-419.227452,-419.226508,-419.272835,9
29691,Cc1cc(c(n1C)O)O,1.315,76.5,-0.1652,0.0587,0.2239,0.145959,35.704,-439.113783,-439.10382,-439.102876,-439.148528,9
29692,Cc1c(n(c(n1)C)C)O,2.6342,80.33,-0.1829,0.0498,0.2327,0.157636,35.843,-419.258475,-419.248071,-419.247127,-419.294461,9
29693,Cc1nc(c(n1C)O)N,1.6588,76.19,-0.1822,0.0485,0.2307,0.147808,34.733,-435.307004,-435.297273,-435.296328,-435.341734,9
29694,Cc1c(nc(n1C)C)O,3.0463,80.43,-0.1805,0.0369,0.2174,0.15855,35.299,-419.264605,-419.2547,-419.253756,-419.299352,9
29695,Cc1nc(c(n1C)N)O,1.9766,76.16,-0.1824,0.0407,0.2232,0.147727,34.932,-435.310098,-435.300339,-435.299395,-435.344647,9
29696,Cc1nc(c(n1C)O)O,1.9418,72.53,-0.17,0.0431,0.2131,0.134483,34.683,-455.184203,-455.174214,-455.17327,-455.219294,9
29697,Cc1cc(n(c1C)C)N,1.4371,88.71,-0.172,0.059,0.231,0.181932,37.646,-383.314782,-383.304282,-383.303338,-383.35029,9
29698,Cc1cc(n(c1O)C)N,0.4456,80.66,-0.1647,0.0616,0.2263,0.158139,36.768,-419.238552,-419.228063,-419.227119,-419.274502,9
29699,Cc1c(cc(n1C)N)N,1.2672,84.99,-0.1617,0.0577,0.2193,0.171026,37.467,-399.358253,-399.347835,-399.34689,-399.393429,9
29700,Cn1c(cc(c1O)N)N,1.1951,77.29,-0.1574,0.0597,0.2171,0.147687,36.267,-435.280523,-435.270513,-435.269569,-435.315024,9
29701,Cc1c(cc(n1C)N)O,2.0667,80.88,-0.1655,0.0558,0.2213,0.158392,36.706,-419.237323,-419.22704,-419.226096,-419.272348,9
29702,Cn1c(cc(c1N)O)N,1.6309,76.78,-0.16,0.0643,0.2244,0.14754,36.483,-435.282212,-435.27204,-435.271096,-435.316996,9
29703,Cn1c(cc(c1O)O)N,1.7416,72.54,-0.1652,0.0587,0.2238,0.135081,35.429,-455.158551,-455.14869,-455.147746,-455.193203,9
29704,Cc1c(nc(n1C)N)O,2.9158,76.56,-0.1703,0.0494,0.2196,0.148013,34.887,-435.313709,-435.3041,-435.303155,-435.347675,9
29705,Cn1c(c(nc1N)O)N,2.0494,72.36,-0.1691,0.0565,0.2256,0.137153,34.62,-451.358957,-451.34947,-451.348526,-451.392789,9
29706,Cn1c(c(nc1N)O)O,1.7554,68.53,-0.1612,0.0544,0.2156,0.123941,34.308,-471.232213,-471.222463,-471.221519,-471.266548,9
29707,Cc1cc(n(c1C)C)O,0.9269,84.23,-0.1684,0.0666,0.235,0.169141,37.045,-403.193701,-403.183221,-403.182276,-403.229428,9
29708,Cc1cc(n(c1N)C)O,0.2858,80.4,-0.1692,0.067,0.2363,0.158378,36.74,-419.239691,-419.229432,-419.228488,-419.274831,9
29709,Cc1cc(n(c1O)C)O,1.4428,76.41,-0.1687,0.0605,0.2292,0.145628,35.959,-439.116222,-439.106086,-439.105142,-439.151191,9
29710,Cc1c(cc(n1C)O)N,1.1023,80.7,-0.1554,0.0697,0.225,0.158246,36.89,-419.236855,-419.226499,-419.225554,-419.272055,9
29711,Cn1c(cc(c1O)N)O,0.5961,72.71,-0.1557,0.061,0.2167,0.135037,35.54,-455.1587,-455.148806,-455.147861,-455.193365,9
29712,Cc1c(cc(n1C)O)O,1.8557,76.34,-0.161,0.0665,0.2275,0.145324,36.223,-439.115991,-439.105476,-439.104532,-439.152701,9
29713,Cn1c(cc(c1N)O)O,1.4759,72.32,-0.1622,0.0697,0.2319,0.134856,35.788,-455.160878,-455.150802,-455.149858,-455.195735,9
29714,Cn1c(cc(c1O)O)O,1.6204,68.03,-0.1564,0.0627,0.2191,0.122234,34.941,-475.035535,-475.025657,-475.024713,-475.070321,9
29715,Cc1c(n(c(n1)O)C)C,2.2542,79.66,-0.1863,0.0573,0.2436,0.158636,35.229,-419.267425,-419.257541,-419.256597,-419.302143,9
29716,Cc1c(n(c(n1)O)C)N,1.829,75.77,-0.1874,0.0575,0.2449,0.147707,34.964,-435.312847,-435.303043,-435.302099,-435.347635,9
29717,Cc1c(n(c(n1)O)C)O,2.3664,72.06,-0.1872,0.0527,0.24,0.134992,34.118,-455.188482,-455.178845,-455.177901,-455.223029,9
29718,Cc1c(nc(n1C)O)N,1.8738,76.05,-0.1667,0.059,0.2257,0.147745,35.049,-435.313928,-435.304076,-435.303132,-435.348572,9
29719,Cn1c(c(nc1O)N)N,1.2935,71.98,-0.1759,0.0641,0.24,0.137347,34.287,-451.358331,-451.348852,-451.347908,-451.392318,9
29720,Cn1c(c(nc1O)N)O,1.5103,68.44,-0.1656,0.0579,0.2235,0.124347,33.778,-471.234018,-471.224563,-471.223618,-471.268383,9
29721,Cc1c(nc(n1C)O)O,1.8859,71.9,-0.1746,0.058,0.2326,0.135503,33.924,-455.195263,-455.185786,-455.184842,-455.229484,9
29722,Cn1c(c(nc1O)O)N,0.6936,67.87,-0.1762,0.0597,0.2359,0.12481,33.507,-471.240039,-471.230786,-471.229841,-471.273958,9
29723,Cn1c(c(nc1O)O)O,1.9823,64.1,-0.1744,0.0565,0.2309,0.111719,32.901,-491.112689,-491.103379,-491.102435,-491.147571,9
29724,Cc1ccc(n1C)C#C,2.0985,92.69,-0.1908,0.0045,0.1953,0.146671,34.195,-364.830174,-364.820858,-364.819914,-364.864291,9
29725,Cc1ccc(n1C)C#N,4.953,85.52,-0.2195,-0.0169,0.2026,0.136736,31.784,-380.936758,-380.927866,-380.926922,-380.970785,9
29726,Cc1cnc(n1C)C#C,4.1107,87.72,-0.2079,-0.0101,0.1978,0.135443,32.786,-380.887208,-380.87816,-380.877216,-380.920975,9
29727,Cc1cnc(n1C)C#N,6.2638,80.9,-0.2364,-0.0333,0.2032,0.125283,30.579,-396.991235,-396.982573,-396.981629,-397.024843,9
29728,Cc1ncc(n1C)C#C,3.4032,87.13,-0.208,-0.0058,0.2022,0.135258,32.935,-380.89175,-380.882507,-380.881563,-380.926768,9
29729,Cc1ncc(n1C)C#N,4.4249,80.23,-0.2387,-0.0282,0.2105,0.125253,30.608,-396.996535,-396.987737,-396.986793,-397.030904,9
29730,Cn1c(ccc1N)C#C,2.6842,89.49,-0.1763,0.0113,0.1875,0.135841,34.025,-380.876122,-380.866963,-380.866019,-380.909754,9
29731,Cn1c(ccc1N)C#N,5.9522,82.6,-0.2002,-0.0087,0.1915,0.12595,31.598,-396.983449,-396.97476,-396.973816,-397.016841,9
29732,Cn1c(cnc1C#C)N,4.322,84.68,-0.193,-0.0044,0.1886,0.124571,32.586,-396.932312,-396.923414,-396.92247,-396.965749,9
29733,Cn1c(cnc1C#N)N,7.0213,78.2,-0.2166,-0.0265,0.1901,0.114435,30.376,-413.037007,-413.028531,-413.027586,-413.070196,9
29734,Cn1c(cnc1N)C#N,5.2475,77.24,-0.2176,-0.0191,0.1985,0.114808,30.243,-413.047798,-413.039364,-413.03842,-413.081034,9
29735,Cn1c(ccc1O)C#C,1.9505,84.58,-0.1809,0.0112,0.1921,0.123129,33.214,-400.754764,-400.745654,-400.74471,-400.789019,9
29736,Cn1c(ccc1O)C#N,5.5655,77.7,-0.2085,-0.0103,0.1982,0.11333,30.666,-416.861552,-416.852954,-416.85201,-416.895448,9
29737,Cn1c(cnc1C#C)O,3.4697,79.96,-0.198,-0.0053,0.1926,0.111904,31.739,-416.809928,-416.801126,-416.800182,-416.843691,9
29738,Cn1c(cnc1C#N)O,6.3573,73.42,-0.2255,-0.0287,0.1968,0.101813,29.431,-432.914111,-432.905737,-432.904793,-432.947692,9
29739,Cn1c(cnc1O)C#C,2.1678,78.7,-0.2001,-0.0017,0.1984,0.112429,31.392,-416.823166,-416.814456,-416.813512,-416.857371,9
29740,Cn1c(cnc1O)C#N,4.21,72.26,-0.2297,-0.0248,0.2049,0.10242,28.996,-432.928124,-432.919843,-432.918899,-432.962347,9
29741,Cc1ccc(n1C)C=O,5.1859,86.7,-0.2151,-0.039,0.1761,0.147476,32.482,-402.007871,-401.998833,-401.997889,-402.041808,9
29742,Cc1cnc(n1C)C=O,6.8194,82.23,-0.2308,-0.0537,0.1771,0.135854,31.361,-418.060106,-418.051193,-418.050248,-418.094098,9
29743,Cc1ncc(n1C)C=O,5.3947,80.87,-0.2339,-0.0503,0.1836,0.136015,31.334,-418.067891,-418.058987,-418.058042,-418.101762,9
29744,Cn1c(ccc1N)C=O,5.9978,83.99,-0.1981,-0.0308,0.1673,0.136774,32.183,-418.055679,-418.046898,-418.045954,-418.089014,9
29745,Cn1c(cnc1C=O)N,7.3121,79.68,-0.2144,-0.0469,0.1675,0.125127,31.036,-434.106984,-434.098348,-434.097404,-434.140304,9
29746,Cn1c(ccc1O)C=O,5.3353,78.79,-0.2044,-0.0326,0.1718,0.124109,31.323,-437.934704,-437.926016,-437.925072,-437.968165,9
29747,Cn1c(cnc1C=O)O,6.5809,74.7,-0.2204,-0.049,0.1713,0.112447,30.181,-453.984778,-453.97624,-453.975296,-454.01823,9
29748,Cn1c(cnc1O)C=O,4.653,72.92,-0.2248,-0.0459,0.1789,0.113184,29.678,-454.001147,-453.992805,-453.991861,-454.034354,9
29749,CC1C(C)C2=CC=CN12,2.1907,87.07,-0.1939,0.0541,0.2479,0.172162,32.496,-366.026218,-366.017776,-366.016832,-366.059268,9
29750,CC1C(C)C2=CN=CN12,4.3107,82.22,-0.2122,0.0433,0.2555,0.161076,31.081,-382.082937,-382.074721,-382.073777,-382.115808,9
29751,CC1C(C)C2=NC=CN12,3.8732,82.12,-0.2127,0.0423,0.2549,0.160854,31.248,-382.084599,-382.076343,-382.075399,-382.117543,9
29752,CC1C(O)C2=CC=CN12,1.5781,80.1,-0.2067,0.0344,0.2411,0.148898,31.048,-401.952753,-401.944662,-401.943718,-401.985438,9
29753,CC1C(O)C2=CN=CN12,3.0857,75.19,-0.2251,0.0251,0.2502,0.137718,29.682,-418.008498,-418.000599,-417.999655,-418.041093,9
29754,CC1C(O)C2=NC=CN12,3.6279,75.2,-0.2244,0.0211,0.2456,0.137407,29.9,-418.009279,-418.001317,-418.000373,-418.041942,9
29755,CC1C2C1C1=CC=CN21,2.0765,83.78,-0.1964,0.0243,0.2207,0.14959,29.038,-364.78517,-364.777941,-364.776996,-364.816638,9
29756,CC1C2C1C1=CN=CN21,4.2613,79.38,-0.2137,0.0168,0.2305,0.138243,27.84,-380.840945,-380.833841,-380.832897,-380.872465,9
29757,CC1C2C1C1=NC=CN21,3.7006,78.56,-0.216,0.0092,0.2252,0.138197,27.805,-380.842617,-380.835575,-380.834631,-380.873979,9
29758,OC1C2C1C1=CC=CN21,2.1936,76.07,-0.2009,0.0232,0.2242,0.125921,27.827,-400.705809,-400.69889,-400.697945,-400.736967,9
29759,OC1C2C1C1=CN=CN21,3.8562,71.72,-0.2181,0.0152,0.2332,0.114599,26.589,-416.761236,-416.754468,-416.753524,-416.792397,9
29760,OC1C2C1C1=NC=CN21,2.5444,71.05,-0.219,0.0075,0.2266,0.114509,26.605,-416.763381,-416.756638,-416.755694,-416.79445,9
29761,Cc1cn(cc1C#C)C,2.8858,91.01,-0.1995,0.0177,0.2172,0.146472,34.516,-364.827663,-364.818151,-364.817207,-364.862197,9
29762,Cc1cn(cc1C#N)C,6.514,84.3,-0.227,-0.0025,0.2245,0.136561,32.07,-380.936533,-380.927423,-380.926479,-380.971229,9
29763,Cn1cc(c(c1)N)C#C,2.6716,88.36,-0.1817,0.0203,0.2019,0.135616,34.417,-380.872936,-380.863579,-380.862635,-380.907676,9
29764,Cn1cc(c(c1)N)C#N,6.2511,81.61,-0.1991,0.0003,0.1994,0.125766,32.006,-396.981752,-396.972898,-396.971954,-397.015782,9
29765,Cn1cc(c(c1)O)C#C,2.4518,84.08,-0.1971,0.0125,0.2097,0.12333,33.125,-400.751627,-400.74262,-400.741675,-400.785908,9
29766,Cn1cc(c(c1)O)C#N,5.6659,77.27,-0.2163,-0.0079,0.2084,0.113414,30.729,-416.859005,-416.850452,-416.849508,-416.892777,9
29767,Cc1cn(c(c1C)C)C,1.7567,92.19,-0.1839,0.0563,0.2402,0.192685,38.086,-367.268314,-367.257627,-367.256683,-367.303991,9
29768,Cc1cn(c(c1C)N)C,1.2274,88.53,-0.182,0.0567,0.2387,0.181734,37.829,-383.314669,-383.304032,-383.303087,-383.350395,9
29769,Cc1cn(c(c1C)O)C,0.8564,84.24,-0.172,0.0586,0.2305,0.168883,37.236,-403.192806,-403.182164,-403.181219,-403.228709,9
29770,Cc1cn(c(c1N)C)C,1.3242,88.37,-0.1841,0.0562,0.2403,0.181657,37.776,-383.312096,-383.301373,-383.300429,-383.348407,9
29771,Cc1cn(c(c1N)O)C,0.4223,80.32,-0.1705,0.0644,0.2348,0.15898,36.152,-419.239212,-419.22919,-419.228245,-419.274063,9
29772,Cc1cn(c(c1O)C)C,1.5815,84.9,-0.174,0.0546,0.2286,0.168918,37.192,-403.191391,-403.180722,-403.179777,-403.22738,9
29773,Cc1cn(c(c1O)N)C,0.5071,80.93,-0.174,0.0548,0.2288,0.158252,36.795,-419.236438,-419.22597,-419.225025,-419.272014,9
29774,Cc1cn(c(c1O)O)C,1.1991,76.52,-0.1708,0.0605,0.2313,0.145837,35.889,-439.113267,-439.103182,-439.102238,-439.148129,9
29775,Cc1c(n(cc1N)C)C,1.8183,88.72,-0.166,0.0586,0.2245,0.181587,38.018,-383.311769,-383.301031,-383.300087,-383.348338,9
29776,Cc1c(cn(c1N)C)N,0.9837,85.28,-0.1661,0.0588,0.2249,0.170947,37.655,-399.358163,-399.347685,-399.346741,-399.39353,9
29777,Cc1c(cn(c1O)C)N,1.0319,80.83,-0.1607,0.0582,0.2189,0.158035,37.108,-419.236292,-419.22576,-419.224816,-419.27191,9
29778,Cc1c(c(cn1C)N)N,1.8948,85.38,-0.1629,0.054,0.217,0.171174,37.473,-399.355807,-399.345457,-399.344513,-399.390914,9
29779,Cn1cc(c(c1O)N)N,1.6565,77.71,-0.1674,0.0542,0.2217,0.147538,36.349,-435.278398,-435.268171,-435.267227,-435.31481,9
29780,Cc1c(c(cn1C)N)O,2.9369,80.8,-0.1727,0.0486,0.2213,0.158942,36.086,-419.235939,-419.2259,-419.224956,-419.270898,9
29781,Cn1cc(c(c1N)O)N,1.8314,76.81,-0.1737,0.0483,0.2219,0.148225,35.69,-435.281091,-435.271179,-435.270235,-435.315978,9
29782,Cn1cc(c(c1O)O)N,0.4154,72.97,-0.1627,0.0598,0.2226,0.13513,35.62,-455.157047,-455.147142,-455.146198,-455.191656,9
29783,Cc1c(n(cc1O)C)C,2.0063,84.27,-0.1749,0.0536,0.2285,0.168873,37.183,-403.189764,-403.179089,-403.178145,-403.226424,9
29784,Cc1c(cn(c1N)C)O,2.2226,80.81,-0.1762,0.053,0.2292,0.158273,36.795,-419.235991,-419.22561,-419.224666,-419.271536,9
29785,Cc1c(cn(c1O)C)O,2.0637,76.52,-0.1681,0.0481,0.2162,0.145304,36.306,-439.113717,-439.103243,-439.102299,-439.149358,9
29786,Cc1c(c(cn1C)O)N,3.3278,80.54,-0.1743,0.0458,0.2201,0.159066,36.034,-419.235812,-419.225912,-419.224968,-419.27039,9
29787,Cn1cc(c(c1N)N)O,1.8066,76.85,-0.1665,0.0617,0.2281,0.148163,36.109,-435.280079,-435.270229,-435.269285,-435.314184,9
29788,Cn1cc(c(c1O)N)O,3.2071,72.54,-0.167,0.0437,0.2106,0.135571,35.146,-455.158712,-455.14907,-455.148126,-455.193016,9
29789,Cc1c(c(cn1C)O)O,2.6657,76.63,-0.1798,0.0456,0.2254,0.146089,35.597,-439.111299,-439.10142,-439.100475,-439.145809,9
29790,Cn1cc(c(c1N)O)O,2.0519,72.88,-0.1717,0.0507,0.2224,0.135479,35.206,-455.155935,-455.146294,-455.14535,-455.189882,9
29791,Cn1cc(c(c1O)O)O,1.9247,68.51,-0.1718,0.0455,0.2172,0.122819,34.45,-475.03374,-475.024219,-475.023275,-475.067775,9
29792,Cc1cn(c(=O)n1C)C,3.5854,80.14,-0.181,0.044,0.225,0.158993,34.465,-419.277653,-419.267942,-419.266998,-419.312124,9
29793,Cn1cc(n(c1=O)C)N,4.3828,76.48,-0.1707,0.056,0.2267,0.147985,34.35,-435.32115,-435.311503,-435.310559,-435.35551,9
29794,Cn1cc(n(c1=O)C)O,4.303,72.08,-0.1754,0.0532,0.2286,0.135352,33.57,-455.198044,-455.188531,-455.187587,-455.232346,9
29795,Cc1cn(cc1C=O)C,4.9266,84.42,-0.2191,-0.0254,0.1936,0.14721,32.746,-402.007732,-401.998414,-401.99747,-402.043109,9
29796,Cn1cc(c(c1)N)C=O,5.1611,81.77,-0.1952,-0.0223,0.1729,0.136376,32.688,-418.052438,-418.043367,-418.042422,-418.086558,9
29797,Cn1cc(c(c1)O)C=O,5.5087,78.06,-0.2046,-0.0358,0.1688,0.124905,30.377,-437.940737,-437.932479,-437.931535,-437.973853,9
29798,Cc1cc(n(c1)C)C#C,1.7308,92.89,-0.1948,0.0025,0.1973,0.146465,34.389,-364.82835,-364.818825,-364.817881,-364.863066,9
29799,Cc1cc(n(c1)C)C#N,4.5888,85.9,-0.2235,-0.0194,0.2041,0.136542,31.977,-380.93464,-380.925555,-380.92461,-380.969157,9
29800,Cc1cn(c(n1)C#C)C,3.5357,88.14,-0.2096,-0.0115,0.1981,0.135119,33.05,-380.887861,-380.878642,-380.877698,-380.922166,9
29801,Cc1cn(c(n1)C#N)C,5.6382,81.44,-0.2376,-0.0349,0.2027,0.124934,30.843,-396.99167,-396.98282,-396.981876,-397.025905,9
29802,Cn1cc(cc1C#C)N,1.9621,89.97,-0.1777,0.0038,0.1815,0.135583,34.317,-380.872026,-380.862676,-380.861731,-380.906482,9
29803,Cn1cc(cc1C#N)N,5.0776,83.09,-0.1988,-0.0176,0.1812,0.125674,31.91,-396.97853,-396.969648,-396.968704,-397.012595,9
29804,Cn1cc(nc1C#C)N,3.2467,85.54,-0.186,-0.0101,0.1759,0.12451,32.838,-396.935863,-396.92697,-396.926026,-396.969301,9
29805,Cn1cc(nc1C#N)N,5.7646,78.95,-0.208,-0.0329,0.1751,0.114366,30.616,-413.040036,-413.031553,-413.030609,-413.073284,9
29806,Cn1cc(cc1C#C)O,0.8847,85.04,-0.1879,-0.0012,0.1868,0.123048,33.298,-400.749716,-400.740585,-400.739641,-400.78422,9
29807,Cn1cc(cc1C#N)O,3.3545,78.29,-0.2127,-0.0231,0.1896,0.113147,30.851,-416.855623,-416.84698,-416.846036,-416.88954,9
29808,Cn1cc(nc1C#C)O,2.8511,80.64,-0.199,-0.0168,0.1822,0.112341,31.455,-416.816669,-416.808153,-416.807209,-416.849809,9
29809,Cn1cc(nc1C#N)O,4.2695,74.12,-0.2244,-0.0403,0.1841,0.102144,29.229,-432.920038,-432.911912,-432.910967,-432.953029,9
29810,Cc1cc(n(c1)C)C=O,4.667,86.61,-0.2194,-0.0402,0.1791,0.147246,32.646,-402.006743,-401.997504,-401.996559,-402.041343,9
29811,Cc1cn(c(n1)C=O)C,6.1563,82.19,-0.2315,-0.0544,0.1771,0.135483,31.621,-418.061346,-418.052257,-418.051313,-418.095843,9
29812,Cn1cc(cc1C=O)N,4.9363,84.05,-0.1937,-0.0379,0.1558,0.136393,32.573,-418.050906,-418.041872,-418.040928,-418.084947,9
29813,Cn1cc(nc1C=O)N,6.129,80.2,-0.2025,-0.0512,0.1513,0.124801,31.378,-434.11036,-434.101506,-434.100562,-434.14516,9
29814,Cn1cc(cc1C=O)O,3.4027,79.13,-0.2078,-0.0432,0.1647,0.124009,31.433,-437.928531,-437.919818,-437.918874,-437.962183,9
29815,Cn1cc(nc1C=O)O,5.0662,75.16,-0.2185,-0.0581,0.1604,0.112669,29.957,-453.990982,-453.982535,-453.98159,-454.025039,9
29816,Cc1ccc(=O)n(c1)C,4.0375,84.39,-0.2053,-0.0315,0.1738,0.148635,31.819,-402.028608,-402.020004,-402.01906,-402.061949,9
29817,Cc1cnc(=O)n(c1)C,5.8518,79.94,-0.2248,-0.0505,0.1743,0.136816,30.816,-418.079462,-418.070936,-418.069992,-418.112959,9
29818,Cc1cn(c(=O)cn1)C,4.1002,80.73,-0.2177,-0.0536,0.1642,0.136597,30.971,-418.073487,-418.064979,-418.064035,-418.106883,9
29819,Cn1cc(ccc1=O)N,4.8152,81.6,-0.1868,-0.0342,0.1526,0.137528,31.72,-418.072141,-418.063596,-418.062652,-418.105881,9
29820,Cn1cc(cnc1=O)N,6.5146,77.26,-0.2009,-0.0504,0.1505,0.125667,30.791,-434.122385,-434.113951,-434.113007,-434.155655,9
29821,Cn1cc(ncc1=O)N,4.5398,78.49,-0.1934,-0.0563,0.1371,0.125545,30.875,-434.121823,-434.113372,-434.112428,-434.156083,9
29822,Cn1cc(ccc1=O)O,3.5086,76.83,-0.1945,-0.0379,0.1566,0.124817,30.872,-437.950031,-437.941648,-437.940704,-437.983197,9
29823,Cn1cc(cnc1=O)O,4.9118,72.76,-0.2126,-0.0576,0.155,0.113066,29.784,-453.999722,-453.991555,-453.990611,-454.032633,9
29824,CN1C=C(O)N=CC1=N,1.1204,79.45,-0.1846,-0.0544,0.1303,0.12569,30.542,-434.098448,-434.090405,-434.08946100000003,-434.130928,9
29825,Cn1cc(ncc1=O)O,2.8309,73.6,-0.2053,-0.062,0.1433,0.113458,29.463,-454.003746,-453.995794,-453.99485,-454.036525,9
29826,Cc1cc(cn1C)C=O,6.0756,85.23,-0.217,-0.0209,0.1961,0.147387,32.586,-402.009988,-402.000903,-401.999959,-402.044036,9
29827,Cn1cc(cc1N)C=O,5.7436,81.85,-0.2031,-0.0203,0.1828,0.136599,32.289,-418.055959,-418.047051,-418.046107,-418.089653,9
29828,Cn1cc(cc1O)C=O,5.1063,77.37,-0.2043,-0.0222,0.1821,0.123795,31.563,-437.93477,-437.925875,-437.924931,-437.969223,9
29829,Cc1nc(cn1C)C=O,7.4511,80.61,-0.2342,-0.0288,0.2054,0.135574,31.534,-418.067273,-418.05822,-418.057275,-418.101948,9
29830,Cn1cc(nc1N)C=O,7.2775,77.55,-0.2161,-0.0277,0.1884,0.125275,31.02,-434.11781,-434.109195,-434.108251,-434.151213,9
29831,Cn1cc(nc1O)C=O,6.1995,73.01,-0.2258,-0.0337,0.192,0.112796,29.884,-453.999389,-453.9909,-453.989956,-454.033562,9
29832,Cc1cc(cn1C)C#C,3.3337,91.7,-0.1948,0.0212,0.216,0.146614,34.352,-364.82819,-364.81882,-364.817876,-364.862473,9
29833,Cc1cc(cn1C)C#N,7.0646,84.76,-0.222,-0.0001,0.2218,0.136796,31.896,-380.937148,-380.928275,-380.927331,-380.970993,9
29834,Cn1cc(cc1N)C#C,3.0832,88.05,-0.1875,0.021,0.2085,0.135823,34.08,-380.873648,-380.864467,-380.863523,-380.90736,9
29835,Cn1cc(cc1N)C#N,6.9358,81.23,-0.2096,0.0002,0.2097,0.125925,31.654,-396.982797,-396.974077,-396.973133,-397.016267,9
29836,Cn1cc(cc1O)C#C,2.5031,83.35,-0.1862,0.02,0.2062,0.123023,33.427,-400.752027,-400.742873,-400.741928,-400.786209,9
29837,Cn1cc(cc1O)C#N,6.3157,76.66,-0.2102,-0.0009,0.2092,0.113118,30.931,-416.86089,-416.852161,-416.851217,-416.89571,9
29838,Cc1nc(cn1C)C#C,4.5722,86.94,-0.2057,0.0116,0.2174,0.135019,33.149,-380.888511,-380.879239,-380.878295,-380.923435,9
29839,Cc1nc(cn1C)C#N,8.0761,80.12,-0.2373,-0.0108,0.2265,0.125066,30.792,-396.995539,-396.986747,-396.985802,-397.029799,9
29840,Cn1cc(nc1N)C#C,4.2831,83.54,-0.1951,0.0117,0.2067,0.124681,32.664,-396.938338,-396.9295,-396.928556,-396.971664,9
29841,Cn1cc(nc1N)C#N,8.0098,76.79,-0.2208,-0.0103,0.2105,0.114617,30.357,-413.045665,-413.037249,-413.036305,-413.07881,9
29842,Cn1cc(nc1O)C#C,3.2307,78.98,-0.2012,0.0061,0.2073,0.11219,31.577,-416.819954,-416.811223,-416.810278,-416.854349,9
29843,Cn1cc(nc1O)C#N,6.8575,72.34,-0.23,-0.017,0.213,0.10215,29.212,-432.926548,-432.918244,-432.9173,-432.961105,9
29844,Cn1cc([nH]c1=O)C#C,2.9471,81.39,-0.1951,-0.0134,0.1817,0.112436,31.503,-416.839035,-416.830419,-416.829475,-416.872301,9
29845,CN1C=C(OC1=N)C#C,2.8651,84.11,-0.1927,-0.02,0.1727,0.111603,31.315,-416.80037,-416.791686,-416.790742,-416.834487,9
29846,CN1C=C(OC1=N)C#N,4.5822,76.95,-0.2182,-0.0414,0.1769,0.10148,29.019,-432.902492,-432.894178,-432.893234,-432.936999,9
29847,Cn1cc(oc1=O)C#C,4.5339,77.73,-0.2134,-0.0267,0.1867,0.100015,29.91,-436.708646,-436.70037,-436.699426,-436.741711,9
29848,Cn1cc(oc1=O)C#N,5.7611,70.92,-0.2423,-0.0518,0.1906,0.089804,27.707,-452.809585,-452.801688,-452.800744,-452.842529,9
29849,Cn1cc([nH]c1=O)C=O,4.4554,76.1,-0.2167,-0.0556,0.1611,0.113262,29.615,-454.024052,-454.015744,-454.0148,-454.057388,9
29850,CN1C=C(OC1=N)C=O,5.1819,78.25,-0.2149,-0.0551,0.1598,0.112322,29.57,-453.981471,-453.973015,-453.972071,-454.015799,9
29851,Cn1cc(oc1=O)C=O,6.6169,71.81,-0.2387,-0.0649,0.1739,0.100524,28.321,-473.888055,-473.879946,-473.879002,-473.921359,9
29852,Cn1cc2c(c1)C=CC2,1.881,88.83,-0.1847,0.0131,0.1977,0.150175,29.653,-364.855505,-364.847903,-364.846958,-364.887553,9
29853,Cn1cc2c(c1)nc[nH]2,3.6294,79.96,-0.1802,0.0154,0.1956,0.12762,28.477,-396.969304,-396.961868,-396.960923,-397.001103,9
29854,Cn1cc2c(c1)ocn2,3.1116,75.13,-0.2015,-0.0013,0.2002,0.115524,26.666,-416.83915,-416.832139,-416.831195,-416.870726,9
29855,CN1C=C2CCN2C1=O,4.0035,77.13,-0.1835,0.0373,0.2208,0.13759,29.572,-418.028363,-418.020222,-418.019278,-418.061595,9
29856,Cn1cc2c(c1)CCC2,1.6296,88.33,-0.1942,0.0421,0.2363,0.174065,31.166,-366.059729,-366.051663,-366.050719,-366.092348,9
29857,Cn1cc2c(c1)NCC2,1.5015,85.39,-0.1682,0.0471,0.2153,0.162698,30.774,-382.09698,-382.08901,-382.088066,-382.129413,9
29858,Cn1cc2c(c1)OCC2,1.9943,80.95,-0.1826,0.0418,0.2244,0.150017,29.818,-401.973702,-401.965798,-401.964854,-402.006298,9
29859,Cn1cc2c(c1)COC2,3.5517,80.63,-0.2058,0.0332,0.239,0.149787,29.639,-401.97297,-401.964901,-401.963957,-402.00619,9
29860,Cn1cc2c(c1)OCO2,1.8304,73.31,-0.1873,0.0403,0.2276,0.125982,28.402,-437.885538,-437.877943,-437.876999,-437.917688,9
29861,Cc1cn(ccc1=O)C,6.4744,84.84,-0.207,-0.0084,0.1986,0.148602,31.974,-402.014459,-402.005742,-402.004798,-402.048077,9
29862,Cn1ccc(=O)c(c1)N,6.0408,83.2,-0.1855,-0.007,0.1785,0.138021,31.574,-418.067074,-418.058727,-418.057782,-418.100363,9
29863,Cn1ccc(=O)c(c1)O,6.1242,78.08,-0.2035,-0.0185,0.1851,0.126079,29.547,-437.950461,-437.942564,-437.94162,-437.983501,9
29864,CN1C=NC(=N)C(C)=C1,5.9301,86.4,-0.201,-0.0113,0.1897,0.149384,31.771,-398.174258,-398.165619,-398.164675,-398.20776,9
29865,CN1C=NC(=N)C(N)=C1,5.4131,84.67,-0.1823,-0.0001,0.1822,0.138768,31.514,-414.22729,-414.219033,-414.218089,-414.260005,9
29866,CN1C=NC(=N)C(O)=C1,5.1184,79.49,-0.1991,-0.0119,0.1873,0.126779,29.527,-434.110519,-434.102712,-434.101767,-434.142907,9
29867,Cc1cn(cnc1=O)C,7.4259,79.94,-0.2273,-0.0197,0.2077,0.136919,30.918,-418.071842,-418.063286,-418.062342,-418.105386,9
29868,Cn1cc(c(=O)nc1)N,7.0951,78.28,-0.1998,-0.014,0.1858,0.126427,30.561,-434.124986,-434.116875,-434.115931,-434.15761,9
29869,Cn1cc(c(=O)nc1)O,6.6819,73.09,-0.2207,-0.0266,0.1942,0.114572,28.487,-454.006984,-453.999341,-453.998397,-454.039289,9
29870,CN1C=CC(=N)N=C1O,5.4196,77.68,-0.2035,-0.0084,0.1951,0.12654,29.908,-434.116795,-434.108679,-434.107735,-434.150266,9
29871,Cc1cc(=O)ccn1C,7.1551,84.06,-0.2073,-0.0058,0.2015,0.148865,31.772,-402.011286,-402.002799,-402.001855,-402.044491,9
29872,Cn1ccc(=O)cc1N,7.4632,80.81,-0.2021,-0.0005,0.2016,0.138132,31.46,-418.062781,-418.05456,-418.053615,-418.095372,9
29873,Cn1ccc(=O)cc1O,6.2144,76.27,-0.2097,-0.0048,0.2049,0.125507,30.445,-437.944632,-437.936512,-437.935568,-437.977438,9
29874,Cc1nc(=O)ccn1C,7.9132,79.1,-0.2226,-0.0179,0.2047,0.136901,30.893,-418.070546,-418.06211,-418.061165,-418.103969,9
29875,Cn1ccc(=O)nc1N,8.1942,75.85,-0.2188,-0.0119,0.2069,0.126552,30.392,-434.130045,-434.121979,-434.121035,-434.162653,9
29876,Cn1ccc(=O)nc1O,6.7082,71.33,-0.2294,-0.0196,0.2098,0.114278,28.927,-454.015579,-454.007696,-454.006752,-454.048474,9
29877,CN1C=NC(=N)C=C1C,6.6617,86.1,-0.1995,-0.0113,0.1882,0.149502,31.644,-398.171906,-398.163413,-398.162468,-398.205106,9
29878,CN1C=NC(=N)C=C1O,5.8924,78.27,-0.1981,-0.0103,0.1878,0.126241,30.272,-434.103911,-434.095805,-434.09486,-434.136682,9
29879,CN1C=NC(=N)N=C1C,7.4584,80.96,-0.2199,-0.0281,0.1918,0.137508,30.751,-414.227894,-414.219449,-414.218505,-414.261447,9
29880,CN1C=NC(=N)N=C1O,6.3699,73.2,-0.2225,-0.0255,0.197,0.114972,28.75,-450.171993,-450.164115,-450.16317,-450.204897,9
29881,Cc1cc(=O)ncn1C,8.2194,79.19,-0.2239,-0.0192,0.2047,0.137156,30.718,-418.06964,-418.061316,-418.060372,-418.102695,9
29882,Cn1cnc(=O)cc1N,8.8009,76.15,-0.217,-0.0112,0.2058,0.126448,30.42,-434.121705,-434.113629,-434.112685,-434.154276,9
29883,Cn1cnc(=O)cc1O,7.463,71.73,-0.2267,-0.0171,0.2096,0.113932,29.275,-454.002697,-453.994787,-453.993843,-454.035298,9
29884,Cc1nc(=O)ncn1C,8.8094,74.24,-0.239,-0.0359,0.2032,0.125109,29.856,-434.127329,-434.119012,-434.118067,-434.161026,9
29885,Cn1cnc(=O)nc1N,9.4219,71.15,-0.2349,-0.0243,0.2106,0.114718,29.428,-450.187849,-450.179864,-450.178919,-450.220673,9
29886,Cn1cnc(=O)nc1O,7.6884,66.79,-0.2466,-0.0335,0.2131,0.10259,27.823,-470.072079,-470.064354,-470.06341,-470.104909,9
29887,CN1C=CC(=N)NC1=O,2.6236,77.49,-0.223,-0.0265,0.1965,0.12688,29.737,-434.142766,-434.134714,-434.13377,-434.175867,9
29888,CN1C=CC(=N)OC1=O,4.3462,73.8,-0.2356,-0.0417,0.1939,0.113598,28.889,-454.012308,-454.004265,-454.003321,-454.045929,9
29889,CN1C=CC(=O)NC1=N,3.251,76.55,-0.2236,-0.0294,0.1942,0.126903,29.819,-434.138542,-434.130593,-434.129649,-434.171178,9
29890,Cn1ccc(=O)[nH]c1=O,4.4076,71.28,-0.2434,-0.0398,0.2036,0.114761,28.631,-454.047693,-454.039805,-454.038861,-454.080921,9
29891,CN1C=CC(=O)OC1=N,4.7959,73.28,-0.2351,-0.0461,0.189,0.113725,28.945,-454.009627,-454.00173,-454.000786,-454.042434,9
29892,CN1C=NC(=N)NC1=O,3.9127,72.37,-0.2432,-0.0391,0.2041,0.115515,28.508,-450.206079,-450.198195,-450.197251,-450.239073,9
29893,CN1C=NC(=N)OC1=O,4.4612,68.76,-0.263,-0.055,0.208,0.102046,27.734,-470.069085,-470.06127,-470.060326,-470.102176,9
29894,CN1C=NC(=O)NC1=N,4.2408,71.54,-0.2544,-0.0411,0.2133,0.115456,28.553,-450.198337,-450.190583,-450.189638,-450.230899,9
29895,CN1C=NC(=O)OC1=N,5.1981,68.1,-0.2682,-0.0589,0.2093,0.102236,27.707,-470.068671,-470.060965,-470.060021,-470.101418,9
29896,CC(=O)c1ccn(c1)C,4.3449,82.98,-0.218,-0.0174,0.2007,0.147379,32.58,-402.013431,-402.004297,-402.003353,-402.048191,9
29897,Cn1ccc(c1)C(=O)N,4.1075,78.59,-0.2152,0.006,0.2211,0.137263,32.124,-418.08206,-418.073266,-418.072322,-418.116189,9
29898,CC(=O)c1cn(cn1)C,5.0668,78.47,-0.2331,-0.0272,0.2059,0.135975,31.315,-418.074384,-418.065394,-418.064449,-418.109209,9
29899,Cn1cc(nc1)C(=O)N,4.5893,74.02,-0.2326,-0.0009,0.2317,0.125816,30.96,-434.147485,-434.138712,-434.137768,-434.181725,9
29900,Cn1ccc(c1)C2CC2,1.957,88.79,-0.1917,0.0471,0.2388,0.172135,32.807,-366.034753,-366.025995,-366.025051,-366.068883,9
29901,CN1C=CC(=C1)C1CN1,3.8549,84.07,-0.2045,0.0368,0.2413,0.161214,31.66,-382.074619,-382.066003,-382.065059,-382.109091,9
29902,CN1C=CC(=C1)C1CO1,3.5345,81.45,-0.2047,0.0367,0.2415,0.148221,30.979,-401.957719,-401.949222,-401.948278,-401.991687,9
29903,Cn1ccc(c1)N2CC2,2.2566,85.17,-0.1807,0.047,0.2276,0.160201,31.927,-382.067133,-382.05846,-382.057515,-382.101512,9
29904,Cn1cc(nc1)C2CC2,3.4888,83.71,-0.2039,0.0315,0.2354,0.160784,31.473,-382.096531,-382.087898,-382.086953,-382.131757,9
29905,CN1C=NC(=C1)C1CN1,4.9541,81.09,-0.2071,0.0255,0.2326,0.150241,30.205,-398.141312,-398.133027,-398.132083,-398.1749,9
29906,CN1C=NC(=C1)C1CO1,3.6617,76.27,-0.2174,0.0249,0.2423,0.13703,29.592,-418.019474,-418.011211,-418.010267,-418.05328,9
29907,Cn1cc(nc1)N2CC2,3.1913,81.04,-0.2101,0.0321,0.2422,0.149295,30.35,-398.132941,-398.124643,-398.123699,-398.166768,9
29908,Cc1c(ccn1C)C#C,3.1338,90.44,-0.1945,0.0204,0.215,0.146591,34.351,-364.829355,-364.81998,-364.819035,-364.863548,9
29909,Cn1ccc(c1N)C#C,2.936,87.18,-0.181,0.0283,0.2093,0.135942,34.031,-380.876604,-380.867479,-380.866535,-380.910115,9
29910,Cn1ccc(c1O)C#C,2.0453,82.83,-0.1852,0.0298,0.215,0.123316,33.128,-400.755957,-400.746934,-400.74599,-400.789893,9
29911,Cc1c(ccn1C)C#N,6.6728,83.62,-0.2214,0.0001,0.2215,0.136729,31.895,-380.938397,-380.929474,-380.928529,-380.972407,9
29912,Cn1ccc(c1N)C#N,6.2827,80.43,-0.2036,0.0096,0.2133,0.126042,31.591,-396.985983,-396.977314,-396.97637,-397.019328,9
29913,Cn1ccc(c1O)C#N,5.4959,76.12,-0.211,0.0096,0.2206,0.113554,30.561,-416.864228,-416.855713,-416.854769,-416.897867,9
29914,Cc1c(ncn1C)C#C,4.7048,85.91,-0.2061,0.0106,0.2167,0.135393,32.933,-380.887831,-380.878742,-380.877798,-380.921591,9
29915,Cn1cnc(c1N)C#C,4.765,82.81,-0.1922,0.0196,0.2118,0.12458,32.665,-396.93442,-396.92549,-396.924546,-396.9679,9
29916,Cn1cnc(c1O)C#C,3.803,78.57,-0.1982,0.0194,0.2176,0.112068,31.658,-416.812754,-416.803992,-416.803048,-416.846482,9
29917,Cc1c(ncn1C)C#N,7.9138,79.17,-0.2376,-0.0111,0.2265,0.125378,30.601,-396.994939,-396.986272,-396.985328,-397.02852,9
29918,Cn1cnc(c1N)C#N,7.8061,76.18,-0.218,0.0001,0.2181,0.114608,30.317,-413.042018,-413.033562,-413.032618,-413.075205,9
29919,Cn1cnc(c1O)C#N,6.7688,71.93,-0.2281,-0.0023,0.2258,0.102119,29.214,-432.91933,-432.911031,-432.910087,-432.952847,9
29920,Cc1ccn(c1C#C)C,1.6599,91.26,-0.194,0.0046,0.1986,0.146386,34.409,-364.829402,-364.819808,-364.818864,-364.864571,9
29921,Cc1ccn(c1C#N)C,4.2955,84.58,-0.2238,-0.0166,0.2072,0.13654,31.945,-380.935968,-380.926855,-380.925911,-380.970709,9
29922,Cn1ccc(c1C#C)N,1.4828,88.52,-0.1751,0.0112,0.1863,0.135751,34.262,-380.875834,-380.866553,-380.865609,-380.909917,9
29923,Cn1ccc(c1C#N)N,4.3231,81.85,-0.1995,-0.0081,0.1914,0.125838,31.816,-396.983314,-396.974491,-396.973547,-397.017456,9
29924,Cn1ccc(c1C#C)O,2.3611,83.84,-0.1885,0.004,0.1926,0.12327,33.038,-400.75373,-400.74466,-400.743715,-400.788412,9
29925,Cn1ccc(c1C#N)O,3.9122,77.17,-0.2175,-0.0167,0.2008,0.113544,30.423,-416.859536,-416.851019,-416.850075,-416.893605,9
29926,Cc1c(n(cn1)C)C#C,3.0858,86.17,-0.2086,-0.0056,0.203,0.135271,33.032,-380.891317,-380.882053,-380.881109,-380.925662,9
29927,Cc1c(n(cn1)C)C#N,3.5282,79.76,-0.2396,-0.0278,0.2118,0.125275,30.674,-396.996369,-396.98754,-396.986596,-397.030496,9
29928,Cn1cnc(c1C#C)N,2.3576,83.72,-0.1831,0.0026,0.1857,0.124656,32.904,-396.941774,-396.932807,-396.931863,-396.975346,9
29929,Cn1cnc(c1C#N)N,3.3057,77.24,-0.2089,-0.0175,0.1914,0.114789,30.462,-413.048122,-413.039675,-413.03873,-413.081336,9
29930,Cn1cnc(c1C#C)O,2.8155,79.13,-0.1964,-0.0024,0.1941,0.112481,31.444,-416.81976,-416.811159,-416.810215,-416.853048,9
29931,Cn1cnc(c1C#N)O,4.7931,72.63,-0.2269,-0.0243,0.2026,0.102649,28.911,-432.925076,-432.916991,-432.916047,-432.958031,9
29932,Cc1ccn(c1C=O)C,2.7941,84.99,-0.221,-0.0383,0.1827,0.147553,32.471,-402.011754,-402.002588,-402.001644,-402.046592,9
29933,Cn1ccc(c1C=O)N,3.9212,82.85,-0.1905,-0.027,0.1636,0.137062,32.087,-418.063177,-418.054601,-418.053657,-418.096165,9
29934,Cn1ccc(c1C=O)O,5.0094,77.82,-0.2123,-0.0421,0.1702,0.125085,29.937,-437.943741,-437.935602,-437.934658,-437.976604,9
29935,Cc1c(n(cn1)C)C=O,4.5192,80.09,-0.2358,-0.0498,0.1859,0.136064,31.339,-418.068872,-418.059941,-418.058997,-418.102994,9
29936,Cn1cnc(c1C=O)N,3.6552,77.68,-0.2002,-0.0342,0.166,0.125705,30.956,-434.128486,-434.120049,-434.119105,-434.161343,9
29937,Cn1cnc(c1C=O)O,5.7802,72.49,-0.2253,-0.0523,0.173,0.113946,28.585,-454.005675,-453.997801,-453.996857,-454.038188,9
29938,Cc1ccn(c(=O)c1)C,3.9444,84.01,-0.2081,-0.0268,0.1813,0.148498,31.902,-402.031084,-402.022453,-402.021509,-402.064501,9
29939,Cc1ccn(c(=O)n1)C,5.4555,79.77,-0.2288,-0.0445,0.1843,0.136577,30.944,-418.085281,-418.076748,-418.075804,-418.118836,9
29940,Cn1ccc(cc1=O)N,4.6681,81.25,-0.1996,-0.0129,0.1866,0.137863,31.835,-418.085317,-418.076974,-418.076029,-418.118131,9
29941,Cn1ccc(nc1=O)N,5.7499,76.96,-0.2215,-0.0249,0.1966,0.126236,30.818,-434.149162,-434.140925,-434.139981,-434.181926,9
29942,CN1C=CC([O-])=CC1=[NH2+],7.462,80.81,-0.2021,-0.0005,0.2016,0.138132,31.461,-418.062781,-418.054559,-418.053615,-418.095374,9
29943,Cn1ccc(cc1=O)O,2.843,76.02,-0.2103,-0.0218,0.1885,0.125672,30.218,-437.962854,-437.954876,-437.953932,-437.995433,9
29944,Cn1ccc(nc1=O)O,4.3403,71.73,-0.2335,-0.0379,0.1956,0.114516,28.671,-454.030129,-454.02244,-454.021496,-454.06252,9
29945,Cc1cc(=O)n(cn1)C,2.2874,79.11,-0.2349,-0.0361,0.1989,0.137117,30.715,-418.089954,-418.081542,-418.080598,-418.123119,9
29946,CN1C=NC(C)=NC1=N,2.3941,79.9,-0.2279,-0.0447,0.1832,0.137776,30.628,-414.245416,-414.237056,-414.236112,-414.278494,9
29947,Cc1ncn(c(=O)n1)C,4.0932,74.46,-0.2578,-0.0537,0.204,0.125141,29.81,-434.14672,-434.138366,-434.137422,-434.180058,9
29948,Cn1cnc(cc1=O)N,3.011,76.65,-0.2146,-0.0213,0.1933,0.126568,30.615,-434.149548,-434.14141,-434.140466,-434.182144,9
29949,Cn1cnc(nc1=O)N,4.1343,71.74,-0.2464,-0.0323,0.2142,0.114637,29.756,-450.215433,-450.207076,-450.206131,-450.248775,9
29950,CN1C=NC(O)=CC1=N,2.2308,76.85,-0.205,-0.0265,0.1785,0.127096,29.645,-434.12343,-434.115699,-434.114755,-434.155551,9
29951,Cn1cnc(cc1=O)O,3.8334,71.54,-0.2307,-0.0341,0.1966,0.11458,28.76,-454.028651,-454.020941,-454.019997,-454.060998,9
29952,CN1C=NC(O)=NC1=N,3.9798,71.85,-0.2297,-0.0412,0.1885,0.115719,28.348,-450.186693,-450.179129,-450.178185,-450.218836,9
29953,Cn1cnc(nc1=O)O,3.1754,66.48,-0.2651,-0.0496,0.2155,0.103245,27.354,-470.090394,-470.0829,-470.081956,-470.122685,9
29954,Cc1c(ccn1C)C=O,6.0399,84.27,-0.2169,-0.0218,0.1951,0.147283,32.643,-402.009012,-401.99987,-401.998926,-402.043207,9
29955,Cn1ccc(c1N)C=O,6.124,81.46,-0.1998,-0.0156,0.1842,0.136503,32.373,-418.056838,-418.047953,-418.047009,-418.090376,9
29956,Cn1ccc(c1O)C=O,5.1106,77.23,-0.2084,-0.0195,0.1889,0.123834,31.38,-437.935603,-437.92682,-437.925875,-437.969583,9
29957,Cc1c(ncn1C)C=O,7.6553,79.89,-0.2338,-0.03,0.2038,0.135876,31.393,-418.064409,-418.055492,-418.054547,-418.098298,9
29958,Cn1cnc(c1N)C=O,7.9809,77.34,-0.215,-0.0223,0.1927,0.124978,31.147,-434.111889,-434.103186,-434.102242,-434.145362,9
29959,Cn1cnc(c1O)C=O,6.7933,73.09,-0.2266,-0.0282,0.1984,0.112401,30.041,-453.989711,-453.981155,-453.980211,-454.023536,9
29960,CN1C=CN(C=O)C1=N,3.0303,76.0,-0.1968,-0.027,0.1697,0.12469,30.605,-434.113745,-434.105116,-434.104171,-434.148214,9
29961,Cn1ccn(c1=O)C=O,4.4486,70.68,-0.2184,-0.0307,0.1877,0.113244,29.175,-454.025904,-454.017724,-454.01678,-454.058981,9
29962,Cn1ccc(c1)CC#C,2.048,84.8,-0.2018,0.0435,0.2453,0.147011,33.387,-364.813321,-364.804167,-364.803223,-364.848164,9
29963,Cn1ccc(c1)CC#N,5.6896,80.59,-0.2182,0.0253,0.2436,0.136951,31.166,-380.922359,-380.913584,-380.912639,-380.957358,9
29964,Cn1cc(nc1)CC#C,3.5935,80.26,-0.2185,0.0311,0.2496,0.135841,32.008,-380.876444,-380.867545,-380.866601,-380.910964,9
29965,Cn1cc(nc1)CC#N,4.6286,75.28,-0.2336,0.018,0.2516,0.125655,29.837,-396.98568,-396.977151,-396.976207,-397.020154,9
29966,Cn1ccc(c1)CC=O,3.9564,81.7,-0.2087,-0.0097,0.1991,0.147065,32.106,-401.993438,-401.98427,-401.983325,-402.029487,9
29967,Cn1ccc(c1)NC=O,4.9965,80.86,-0.194,0.0196,0.2136,0.137078,31.301,-418.064821,-418.056138,-418.055194,-418.098944,9
29968,CN1C=CC(OC=N)=C1,4.8067,80.22,-0.2081,0.0219,0.23,0.13623,31.298,-418.030523,-418.021709,-418.020765,-418.065162,9
29969,Cn1ccc(c1)OC=O,5.8614,74.51,-0.219,0.0057,0.2247,0.123938,30.283,-437.934009,-437.925352,-437.924408,-437.968658,9
29970,Cn1cc(nc1)CC=O,5.2769,76.97,-0.2209,-0.0119,0.209,0.135904,30.775,-418.055987,-418.047079,-418.046135,-418.091405,9
29971,Cn1cc(nc1)NC=N,1.1872,80.0,-0.1883,0.0262,0.2145,0.138383,30.978,-414.231635,-414.223103,-414.222159,-414.265294,9
29972,Cn1cc(nc1)NC=O,2.7704,75.08,-0.2049,0.0111,0.216,0.12612,29.714,-434.133931,-434.125614,-434.12467,-434.16752,9
29973,CN1C=NC(OC=N)=C1,5.3113,76.82,-0.2114,0.0177,0.2291,0.125159,29.928,-434.09759,-434.088954,-434.08801,-434.132776,9
29974,Cn1cc(nc1)OC=O,6.911,70.97,-0.227,0.0051,0.2321,0.112889,28.92,-453.99944,-453.991068,-453.990124,-454.03347,9
29975,CC1C=CC2=C1C=CN2,1.5015,86.41,-0.1759,0.0018,0.1777,0.150541,29.936,-364.857601,-364.85018,-364.849235,-364.889154,9
29976,CC1C=CC2=C1C=CO2,1.0161,81.76,-0.1915,-0.0143,0.1773,0.138027,28.471,-384.723981,-384.716836,-384.715892,-384.75541,9
29977,CC1C=CC2=C1N=CN2,3.0438,81.43,-0.1901,-0.0078,0.1823,0.139186,28.582,-380.914281,-380.907071,-380.906127,-380.945738,9
29978,CC1C=CC2=C1N=CO2,1.5081,76.96,-0.2071,-0.0254,0.1817,0.126591,27.263,-400.780929,-400.773949,-400.773005,-400.812294,9
29979,Cn1ccc2c1C=CC2,1.6478,87.72,-0.1743,0.0034,0.1777,0.149862,29.78,-364.854163,-364.846448,-364.845504,-364.886594,9
29980,Cn1ccc2c1cc[nH]2,0.1036,82.77,-0.1694,0.0366,0.206,0.138954,29.705,-380.917031,-380.909264,-380.90832,-380.949738,9
29981,Cn1ccc2c1cco2,2.6197,78.33,-0.1843,0.0177,0.2021,0.12672,27.947,-400.784033,-400.77666,-400.775716,-400.816594,9
29982,Cn1ccc2c1nc[nH]2,1.5905,78.28,-0.1837,0.0234,0.2071,0.127901,28.144,-396.97698,-396.969535,-396.968591,-397.009172,9
29983,Cn1ccc2c1nco2,1.871,73.96,-0.1993,0.0017,0.201,0.115481,26.626,-416.843539,-416.836392,-416.835448,-416.875607,9
29984,Cn1cnc2c1C=CC2,3.3714,82.5,-0.1885,-0.0062,0.1823,0.138641,28.459,-380.911466,-380.904029,-380.903085,-380.943437,9
29985,Cn1cnc2c1cc[nH]2,2.0184,78.02,-0.184,0.024,0.2079,0.128074,28.109,-396.977379,-396.970039,-396.969095,-397.009127,9
29986,Cn1cnc2c1cco2,4.4309,73.56,-0.1999,0.0052,0.2051,0.115723,26.457,-416.842838,-416.835843,-416.834899,-416.87442,9
29987,Cn1cnc2c1nc[nH]2,0.3665,73.34,-0.1988,0.0115,0.2102,0.116839,26.608,-413.034302,-413.027182,-413.026238,-413.066123,9
29988,Cn1cnc2c1nco2,3.039,69.02,-0.2162,-0.0105,0.2058,0.104319,25.18,-432.899193,-432.892353,-432.891409,-432.930832,9
29989,OC1C=CC2=C1C=CN2,3.273,78.81,-0.1829,-0.0151,0.1677,0.127073,28.7,-400.777203,-400.77002,-400.769076,-400.808612,9
29990,OC1C=CC2=C1C=CO2,0.8179,74.16,-0.1988,-0.0311,0.1677,0.114491,27.281,-420.642513,-420.635596,-420.634651,-420.673795,9
29991,OC1C=CC2=C1N=CN2,4.6943,73.68,-0.1976,-0.0248,0.1728,0.115559,27.442,-416.831631,-416.824616,-416.823672,-416.862982,9
29992,OC1C=CC2=C1N=CO2,2.4501,69.26,-0.215,-0.0421,0.1729,0.102928,26.136,-436.697399,-436.690628,-436.689684,-436.728625,9
29993,CC1C=CC2=C1NC=C2,2.0886,84.99,-0.1799,0.0101,0.19,0.150571,29.913,-364.855862,-364.848427,-364.847483,-364.88747,9
29994,CC1C=CC2=C1NC=N2,3.8226,80.33,-0.1919,0.0007,0.1926,0.139242,28.525,-380.91275,-380.905548,-380.904604,-380.944238,9
29995,CC1C=CC2=C1OC=C2,0.3709,80.22,-0.1961,-0.005,0.1911,0.138023,28.502,-384.721661,-384.714472,-384.713528,-384.753174,9
29996,CC1C=CC2=C1OC=N2,2.1194,75.74,-0.2094,-0.0155,0.1939,0.126627,27.25,-400.778911,-400.771917,-400.770972,-400.810329,9
29997,Cn1ccc2c1CC=C2,2.3264,85.96,-0.1785,0.0129,0.1914,0.149853,29.747,-364.852723,-364.844974,-364.84403,-364.885444,9
29998,Cn1ccc2c1[nH]cc2,3.3732,81.86,-0.1747,0.0495,0.2242,0.138306,30.08,-380.911343,-380.903223,-380.902279,-380.945638,9
29999,Cn1ccc2c1[nH]cn2,5.2482,77.55,-0.186,0.0348,0.2208,0.127235,28.505,-396.967029,-396.959316,-396.958372,-397.000611,9
30000,Cn1ccc2c1occ2,1.6165,77.37,-0.1887,0.0321,0.2208,0.126601,28.099,-400.781259,-400.773844,-400.7729,-400.813482,9
30001,Cn1ccc2c1ocn2,3.5976,73.16,-0.2016,0.0129,0.2146,0.115159,26.844,-416.836867,-416.829634,-416.82869,-416.869062,9
30002,Cn1cnc2c1CC=C2,4.0942,81.25,-0.1899,0.0036,0.1936,0.138731,28.385,-380.910306,-380.902876,-380.901932,-380.942268,9
30003,Cn1cnc2c1[nH]cc2,5.279,77.5,-0.1853,0.0353,0.2207,0.127369,28.585,-396.967726,-396.960058,-396.959114,-396.999958,9
30004,Cn1cnc2c1[nH]cn2,7.1654,73.15,-0.1993,0.0214,0.2208,0.116201,27.048,-413.023306,-413.01602,-413.015076,-413.05517,9
30005,Cn1cnc2c1occ2,3.2503,72.99,-0.2008,0.0196,0.2205,0.115389,26.685,-416.835513,-416.828376,-416.827432,-416.867409,9
30006,Cn1cnc2c1ocn2,5.256,68.77,-0.2163,0.0007,0.217,0.103875,25.478,-432.890867,-432.883925,-432.882981,-432.922619,9
30007,OC1C=CC2=C1NC=C2,1.382,77.37,-0.1868,-0.0112,0.1756,0.127213,28.568,-400.776342,-400.769191,-400.768246,-400.807772,9
30008,OC1C=CC2=C1NC=N2,2.2965,72.61,-0.1993,-0.0209,0.1784,0.115825,27.214,-416.832459,-416.825529,-416.824585,-416.863779,9
30009,OC1C=CC2=C1OC=C2,1.8441,72.54,-0.2038,-0.0269,0.1769,0.114523,27.26,-420.639281,-420.632345,-420.631401,-420.67062,9
30010,OC1C=CC2=C1OC=N2,0.6331,68.01,-0.2176,-0.0376,0.18,0.103081,26.023,-436.696055,-436.68931,-436.688365,-436.727305,9
30011,Cn1ccc2c1CCC2,1.9107,87.13,-0.1855,0.0497,0.2352,0.17395,31.14,-366.059045,-366.050826,-366.049882,-366.092235,9
30012,Cn1ccc2c1CCN2,1.9895,83.92,-0.1623,0.0478,0.2102,0.162635,30.631,-382.093506,-382.085443,-382.084499,-382.126347,9
30013,Cn1ccc2c1CCO2,3.0641,79.6,-0.1736,0.0423,0.216,0.149814,29.809,-401.969705,-401.96167,-401.960726,-402.002796,9
30014,Cn1ccc2c1COC2,2.9387,79.61,-0.1964,0.0406,0.237,0.149649,29.628,-401.970435,-401.962276,-401.961332,-402.003961,9
30015,Cn1ccc2c1NCC2,1.6585,83.66,-0.1686,0.0531,0.2216,0.162682,30.655,-382.094915,-382.086862,-382.085918,-382.127553,9
30016,Cn1ccc2c1OCC2,0.8356,79.42,-0.1683,0.0573,0.2256,0.149713,30.025,-401.97201,-401.963815,-401.962871,-402.005534,9
30017,Cn1ccc2c1OCO2,2.2099,71.93,-0.1685,0.0419,0.2104,0.125671,28.648,-437.877606,-437.869833,-437.868889,-437.91012,9
30018,Cn1cnc2c1CCC2,3.7397,82.51,-0.2008,0.0363,0.2371,0.162821,29.806,-382.118075,-382.110113,-382.109169,-382.150846,9
30019,Cn1cnc2c1CCN2,3.7244,79.34,-0.1719,0.0346,0.2065,0.151556,29.247,-398.154412,-398.146632,-398.145687,-398.186827,9
30020,Cn1cnc2c1CCO2,4.9997,74.96,-0.1852,0.0275,0.2127,0.138794,28.367,-418.030084,-418.022338,-418.021394,-418.062709,9
30021,Cn1cnc2c1COC2,4.1951,75.21,-0.2116,0.026,0.2376,0.138523,28.291,-418.027399,-418.019559,-418.018615,-418.060266,9
30022,Cn1cnc2c1OCC2,2.718,74.99,-0.1825,0.0438,0.2264,0.1384,28.694,-418.027657,-418.019633,-418.018689,-418.061351,9
30023,Cn1cnc2c1OCO2,3.9986,67.45,-0.1792,0.027,0.2062,0.114311,27.372,-453.933505,-453.925923,-453.924979,-453.965934,9
30024,CC1C=CC2=CC=CN12,1.8878,86.96,-0.1839,-0.0091,0.1747,0.150426,29.242,-364.865291,-364.858017,-364.857073,-364.896807,9
30025,CC1C=CC2=CN=CN12,3.9696,81.75,-0.2021,-0.0204,0.1817,0.139409,27.755,-380.922079,-380.915043,-380.914098,-380.953457,9
30026,CC1C=CC2=NC=CN12,3.9858,81.35,-0.2023,-0.0224,0.1799,0.13923,27.873,-380.92392,-380.916873,-380.915929,-380.955291,9
30027,CC1C=CC2=CNC=C12,1.7637,86.09,-0.1878,0.0113,0.1991,0.150717,29.921,-364.859316,-364.851919,-364.850974,-364.890818,9
30028,CC1C=CC2=COC=C12,1.1309,81.37,-0.2067,-0.0074,0.1993,0.138401,28.33,-384.726042,-384.718961,-384.718017,-384.757391,9
30029,Cn1cnc2c1c[nH]c2,3.6856,78.69,-0.1792,0.0173,0.1966,0.127978,28.187,-396.969897,-396.962578,-396.961634,-397.001615,9
30030,Cn1cnc2c1coc2,3.7573,74.29,-0.1952,-0.0076,0.1877,0.115529,26.614,-416.833604,-416.826599,-416.825654,-416.86518,9
30031,OC1C=CC2=CNC=C12,2.9849,78.6,-0.1974,-0.0041,0.1933,0.127303,28.648,-400.780791,-400.773646,-400.772702,-400.812131,9
30032,OC1C=CC2=COC=C12,1.3124,74.0,-0.2181,-0.0209,0.1972,0.114961,27.058,-420.646872,-420.64005,-420.639106,-420.678043,9
30033,CC1C=CN2C=CC=C12,1.4912,85.78,-0.1985,-0.0013,0.1972,0.150295,29.35,-364.859722,-364.852421,-364.851477,-364.891258,9
30034,CC1C=CN2C=CN=C12,3.1813,80.39,-0.2123,-0.0133,0.1991,0.139004,28.068,-380.918411,-380.911294,-380.91035,-380.949854,9
30035,CC1C=CN2C=NC=C12,3.7316,80.74,-0.2161,-0.0146,0.2014,0.139269,27.858,-380.916196,-380.909126,-380.908182,-380.947618,9
30036,Cn1ccn2c1ncc2,3.3839,77.4,-0.1901,0.0259,0.216,0.127475,27.705,-396.974583,-396.967235,-396.966291,-397.006826,9
30037,OC1C=CN2C=CC=C12,2.0972,78.49,-0.2066,-0.0201,0.1865,0.126817,28.103,-400.78064,-400.773575,-400.772631,-400.812045,9
30038,OC1C=CN2C=CN=C12,3.9881,72.98,-0.2198,-0.0328,0.187,0.115275,26.957,-416.835793,-416.828844,-416.8279,-416.86719,9
30039,OC1C=CN2C=NC=C12,3.3345,73.49,-0.2302,-0.0331,0.1971,0.115753,26.622,-416.83648,-416.829652,-416.828708,-416.867746,9
30040,Cc1cccn(c1=O)C,3.3481,83.72,-0.2057,-0.027,0.1787,0.148635,31.806,-402.031637,-402.02304,-402.022096,-402.064993,9
30041,Cn1cccc(c1=O)N,2.527,81.56,-0.1826,-0.014,0.1687,0.138105,31.533,-418.084781,-418.076549,-418.075605,-418.117492,9
30042,Cc1c(=O)n(ccn1)C,3.4024,80.07,-0.2192,-0.0471,0.1721,0.136635,30.941,-418.077218,-418.068746,-418.067801,-418.110526,9
30043,Cn1ccnc(c1=O)N,1.672,77.49,-0.1956,-0.0284,0.1673,0.126021,30.897,-434.140293,-434.131878,-434.130934,-434.174717,9
30044,CN1C=CN=C(O)C1=N,2.0799,77.4,-0.1934,-0.0309,0.1625,0.126695,29.899,-434.111361,-434.103554,-434.10261,-434.143598,9
30045,Cc1cncn(c1=O)C,1.7673,78.46,-0.2321,-0.0369,0.1952,0.137341,30.611,-418.087983,-418.079576,-418.078632,-418.121086,9
30046,Cn1cncc(c1=O)N,1.0709,76.74,-0.2008,-0.0241,0.1766,0.126675,30.387,-434.139652,-434.131585,-434.130641,-434.172146,9
30047,CN1C=NC=C(O)C1=N,0.9107,76.44,-0.2014,-0.0232,0.1782,0.126675,30.054,-434.107729,-434.099839,-434.098895,-434.13993,9
30048,CC(=O)c1cccn1C,2.0022,83.43,-0.2209,-0.0323,0.1887,0.147977,32.238,-402.016532,-402.007711,-402.006766,-402.050272,9
30049,Cn1cccc1C(=O)N,1.9352,78.85,-0.2162,-0.0118,0.2044,0.137691,31.856,-418.08398,-418.075441,-418.074497,-418.117353,9
30050,CC(=O)c1nccn1C,2.6463,78.79,-0.2356,-0.0451,0.1905,0.136317,31.122,-418.075636,-418.066866,-418.065922,-418.109701,9
30051,Cn1ccnc1C(=O)N,1.5636,73.86,-0.2311,-0.02,0.2112,0.1261,30.78,-434.148726,-434.140151,-434.139207,-434.182429,9
30052,CC(=O)c1cncn1C,0.891,77.79,-0.2411,-0.0441,0.1971,0.13664,30.975,-418.075018,-418.066315,-418.065371,-418.108851,9
30053,Cn1cncc1C(=O)N,1.2391,73.42,-0.2361,-0.0222,0.2139,0.126359,30.629,-434.143,-434.134573,-434.133629,-434.17645,9
30054,Cn1cccc1C2CC2,2.0045,86.82,-0.1909,0.0449,0.2358,0.172276,32.595,-366.035721,-366.026985,-366.026041,-366.070007,9
30055,CN1C=CC=C1C1CN1,1.1714,83.51,-0.2006,0.0322,0.2329,0.161504,31.482,-382.076133,-382.067672,-382.066728,-382.109783,9
30056,CN1C=CC=C1C1CO1,1.3042,79.74,-0.2054,0.0298,0.2352,0.148407,30.788,-401.956692,-401.948232,-401.947288,-401.990749,9
30057,Cn1cccc1N2CC2,1.7976,84.07,-0.1799,0.0508,0.2307,0.160536,31.752,-382.07005,-382.061558,-382.060614,-382.103663,9
30058,Cn1ccnc1C2CC2,3.5927,83.46,-0.2016,0.0342,0.2357,0.160992,31.337,-382.099115,-382.090486,-382.089542,-382.134361,9
30059,CN1C=CN=C1C1CN1,3.9664,79.84,-0.2083,0.0223,0.2306,0.15022,30.156,-398.140275,-398.131946,-398.131002,-398.174309,9
30060,CN1C=CN=C1C1CO1,3.121,75.82,-0.2181,0.013,0.2311,0.137624,29.394,-418.017972,-418.010042,-418.009098,-418.050692,9
30061,Cn1ccnc1N2CC2,2.2041,80.09,-0.2085,0.0357,0.2443,0.149519,30.228,-398.1369,-398.128635,-398.127691,-398.171667,9
30062,Cn1cncc1C2CC2,4.0036,81.98,-0.21,0.0331,0.2431,0.161309,31.141,-382.096098,-382.087661,-382.086717,-382.129862,9
30063,CN1C=NC=C1C1CN1,2.4155,78.7,-0.2194,0.0206,0.24,0.150292,30.11,-398.136009,-398.12772,-398.126776,-398.169675,9
30064,CN1C=NC=C1C1CO1,2.7316,74.88,-0.2257,0.0188,0.2445,0.137337,29.366,-418.016316,-418.00809,-418.007146,-418.050212,9
30065,Cn1cccc1CC#C,1.7236,84.68,-0.1994,0.0371,0.2365,0.147374,33.157,-364.81341,-364.804445,-364.8035,-364.847449,9
30066,Cn1cccc1CC#N,3.331,79.61,-0.2144,0.0202,0.2346,0.13715,31.004,-380.921942,-380.913337,-380.912393,-380.955979,9
30067,Cn1ccnc1CC#C,3.4888,80.06,-0.218,0.0246,0.2427,0.136128,31.858,-380.875183,-380.866415,-380.865471,-380.909131,9
30068,Cn1ccnc1CC#N,3.9359,74.83,-0.2323,0.0088,0.241,0.125765,29.759,-396.982944,-396.974475,-396.973531,-397.017248,9
30069,Cn1cncc1CC#C,3.6237,79.83,-0.2194,0.0266,0.246,0.136341,31.701,-380.873422,-380.864718,-380.863774,-380.907186,9
30070,Cn1cncc1CC#N,3.3333,74.89,-0.2352,0.0095,0.2447,0.126084,29.588,-396.980957,-396.972624,-396.971679,-397.014597,9
30071,Cn1cccc1CC=O,1.3175,81.32,-0.2045,-0.0263,0.1783,0.147681,31.813,-401.994505,-401.985682,-401.984738,-402.028679,9
30072,Cn1cccc1NC=O,2.8824,77.46,-0.201,0.0123,0.2133,0.137213,31.083,-418.064466,-418.055933,-418.054989,-418.097996,9
30073,CN1C=CC=C1OC=N,2.3043,79.47,-0.2013,0.0107,0.212,0.13624,31.238,-418.033068,-418.024247,-418.023303,-418.067911,9
30074,Cn1cccc1OC=O,3.3084,74.06,-0.2126,-0.0066,0.206,0.123997,30.222,-437.935629,-437.927022,-437.926077,-437.96999,9
30075,Cn1ccnc1CC=O,2.2162,76.34,-0.2215,-0.0345,0.187,0.136442,30.53,-418.055961,-418.047319,-418.046375,-418.0901,9
30076,Cn1ccnc1NC=O,2.5053,73.25,-0.2144,-0.0016,0.2128,0.12612,29.646,-434.128186,-434.119877,-434.118933,-434.161762,9
30077,CN1C=CN=C1OC=N,2.3,75.13,-0.2139,0.0064,0.2203,0.125204,29.907,-434.100341,-434.091691,-434.090747,-434.135146,9
30078,Cn1ccnc1OC=O,4.3486,70.02,-0.2257,-0.0132,0.2125,0.112796,28.966,-454.000817,-453.992344,-453.9914,-454.035361,9
30079,Cn1cncc1CC=O,2.0053,76.11,-0.2238,-0.0353,0.1885,0.136501,30.45,-418.053969,-418.045328,-418.044384,-418.088099,9
30080,Cn1cncc1NC=O,6.9068,75.15,-0.2045,-0.0022,0.2024,0.125635,30.021,-434.120439,-434.111966,-434.111022,-434.154478,9
30081,CN1C=NC=C1OC=N,4.5628,71.82,-0.2162,0.0032,0.2194,0.125595,29.506,-434.091784,-434.083513,-434.082569,-434.125176,9
30082,Cn1cncc1OC=O,3.2011,69.51,-0.2328,-0.0158,0.217,0.112783,28.825,-453.992957,-453.984546,-453.983602,-454.027315,9
30083,CN1C=CNC(=N)C1=O,6.0411,77.93,-0.1963,-0.022,0.1743,0.125854,30.586,-434.112351,-434.104096,-434.103152,-434.145541,9
30084,CN1C=CNC(=O)C1=N,4.9424,76.57,-0.1956,-0.0243,0.1714,0.126762,30.075,-434.123888,-434.115874,-434.11493,-434.156535,9
30085,Cn1cc[nH]c(=O)c1=O,6.3729,72.22,-0.2114,-0.0345,0.1769,0.114026,29.337,-454.01837,-454.010355,-454.009411,-454.051403,9
30086,CN1C=COC(=N)C1=N,3.7664,76.97,-0.2029,-0.0308,0.1721,0.125891,30.049,-434.087417,-434.07931,-434.078366,-434.120412,9
30087,CN1C=COC(=N)C1=O,5.2973,72.87,-0.2184,-0.0407,0.1778,0.113159,29.282,-453.981913,-453.97384,-453.972895,-454.015145,9
30088,CN1C=COC(=O)C1=N,4.6618,71.96,-0.214,-0.0461,0.1679,0.113712,29.061,-453.988126,-453.980202,-453.979258,-454.020915,9
30089,Cn1ccoc(=O)c1=O,6.2412,67.53,-0.2322,-0.0558,0.1765,0.101002,28.351,-473.882315,-473.874398,-473.873454,-473.915427,9
30090,CC1CC1C1=CC=CN1,1.848,86.24,-0.1927,0.0446,0.2373,0.172768,32.703,-366.042229,-366.033755,-366.032811,-366.075908,9
30091,CC1CC1C1=CC=CO1,0.4377,83.79,-0.2031,0.021,0.2241,0.160283,31.361,-385.912489,-385.904324,-385.903379,-385.945635,9
30092,CC1CC1C1=CN=CN1,3.7663,81.68,-0.2123,0.0312,0.2436,0.161622,31.23,-382.101554,-382.093332,-382.092388,-382.134963,9
30093,CC1CC1C1=CN=CO1,2.2909,79.35,-0.2228,0.0053,0.2281,0.14909,30.011,-401.972974,-401.965005,-401.964061,-402.006012,9
30094,CC1CC1C1=NC=CN1,3.2689,81.56,-0.2121,0.0343,0.2463,0.161402,31.34,-382.10251,-382.094227,-382.093283,-382.136464,9
30095,CC1CC1C1=NC=CO1,1.0564,79.31,-0.2256,0.0085,0.2341,0.149001,30.068,-401.976282,-401.968324,-401.96738,-402.009334,9
30096,CC1CN1C1=CC=CN1,2.4031,83.52,-0.1724,0.0582,0.2305,0.160499,32.241,-382.07549,-382.067094,-382.066149,-382.108907,9
30097,CC1CN1C1=CC=CO1,1.3744,79.95,-0.1937,0.0262,0.22,0.148095,30.621,-401.947582,-401.939487,-401.938542,-401.981405,9
30098,CC1CN1C1=CN=CO1,3.0023,75.64,-0.2141,0.0082,0.2223,0.136823,29.295,-418.007238,-417.999326,-417.998382,-418.041098,9
30099,CC1CN1C1=NC=CN1,2.5407,79.02,-0.2012,0.0386,0.2398,0.149606,30.565,-398.143761,-398.135717,-398.134773,-398.176857,9
30100,CC1CN1C1=NC=CO1,1.9031,75.2,-0.2124,0.0175,0.23,0.137102,29.213,-418.013533,-418.005707,-418.004763,-418.046458,9
30101,CC1NC1C1=CC=CN1,3.0782,83.75,-0.1918,0.0417,0.2335,0.161407,31.874,-382.08419,-382.075868,-382.074924,-382.117583,9
30102,CC1NC1C1=CC=CO1,1.6608,80.68,-0.2087,0.0161,0.2248,0.148876,30.485,-401.952448,-401.944402,-401.943458,-401.985609,9
30103,CC1NC1C1=CN=CN1,4.9498,79.07,-0.2111,0.0289,0.24,0.150156,30.439,-398.143102,-398.134993,-398.134049,-398.176422,9
30104,CC1NC1C1=CN=CO1,2.6651,76.11,-0.2291,0.0007,0.2298,0.13766,29.146,-418.012823,-418.004962,-418.004018,-418.045905,9
30105,CC1NC1C1=NC=CN1,2.8449,78.88,-0.21,0.0317,0.2417,0.150387,30.291,-398.14993,-398.141966,-398.141022,-398.182799,9
30106,CC1NC1C1=NC=CO1,2.3146,76.2,-0.2311,0.0021,0.2332,0.137433,29.258,-418.013856,-418.005993,-418.005049,-418.047036,9
30107,CC1OC1C1=CC=CN1,2.9884,80.29,-0.2003,0.0318,0.2321,0.148611,31.099,-401.967598,-401.959406,-401.958462,-402.000788,9
30108,CC1OC1C1=CC=CO1,2.0101,77.03,-0.2189,0.0033,0.2222,0.136063,29.728,-421.83597,-421.827995,-421.827051,-421.869155,9
30109,CC1OC1C1=CN=CN1,4.4493,75.57,-0.2201,0.0193,0.2394,0.137336,29.671,-418.025865,-418.017878,-418.016934,-418.059039,9
30110,CC1OC1C1=CN=CO1,1.994,72.44,-0.24,-0.0119,0.2281,0.124804,28.411,-437.895566,-437.887774,-437.88683,-437.928665,9
30111,CC1OC1C1=NC=CN1,2.4863,75.19,-0.2191,0.0202,0.2393,0.137515,29.577,-418.031294,-418.023412,-418.022468,-418.064109,9
30112,CC1OC1C1=NC=CO1,2.4587,72.5,-0.2404,-0.0105,0.2298,0.12464,28.478,-437.896515,-437.888757,-437.887813,-437.929569,9
30113,CN1CC1C1=CC=CN1,2.184,83.38,-0.2004,0.0344,0.2348,0.161003,31.675,-382.072417,-382.064104,-382.06316,-382.106267,9
30114,CN1CC1C1=CC=CO1,1.5996,79.6,-0.2168,0.0092,0.226,0.148414,30.291,-401.942143,-401.934109,-401.933164,-401.975476,9
30115,CN1CC1C1=CN=CN1,3.5396,78.94,-0.2174,0.0206,0.238,0.149778,30.264,-398.130862,-398.122787,-398.121843,-398.164325,9
30116,CN1CC1C1=CN=CO1,0.765,74.93,-0.235,-0.006,0.229,0.137164,28.966,-418.002254,-417.994391,-417.993446,-418.035538,9
30117,CN1CC1C1=NC=CN1,2.8108,80.05,-0.2113,0.0209,0.2322,0.149867,30.307,-398.135926,-398.127933,-398.126989,-398.168882,9
30118,CN1CC1C1=NC=CO1,1.2988,76.37,-0.2251,-0.0049,0.2201,0.137243,29.05,-418.00519,-417.997405,-417.996461,-418.038027,9
30119,OC1CC1C1=CC=CN1,2.9126,80.03,-0.2004,0.0358,0.2363,0.149007,31.434,-401.965047,-401.956926,-401.955982,-401.998456,9
30120,OC1CC1C1=CC=CO1,1.7125,76.64,-0.2094,0.0109,0.2203,0.136777,30.007,-421.834772,-421.827061,-421.826117,-421.867271,9
30121,OC1CC1C1=CN=CN1,3.3414,74.34,-0.2245,0.0236,0.2482,0.137826,29.945,-418.02354,-418.015558,-418.014614,-418.05691,9
30122,OC1CC1C1=CN=CO1,1.6857,72.3,-0.2266,-0.0046,0.222,0.125452,28.744,-437.894352,-437.886796,-437.885852,-437.926806,9
30123,OC1CC1C1=NC=CN1,2.8699,75.57,-0.2055,0.0342,0.2397,0.138337,29.7,-418.029311,-418.021684,-418.02074,-418.061616,9
30124,OC1CC1C1=NC=CO1,2.4394,72.3,-0.2317,-0.0013,0.2304,0.125683,28.234,-437.902122,-437.894796,-437.893851,-437.934367,9
30125,CC1CC1C1=CNC=C1,1.7742,85.54,-0.1986,0.0491,0.2476,0.172642,32.876,-366.039566,-366.031036,-366.030092,-366.073379,9
30126,CC1CC1C1=CNC=N1,3.224,81.58,-0.2119,0.0346,0.2465,0.161305,31.491,-382.101096,-382.092804,-382.09186,-382.134888,9
30127,CC1CC1C1=COC=C1,0.8441,81.07,-0.2171,0.022,0.2391,0.160233,31.353,-385.907399,-385.899163,-385.898219,-385.941009,9
30128,CC1CC1C1=COC=N1,1.2483,77.17,-0.2326,0.0057,0.2383,0.148835,30.12,-401.970277,-401.962224,-401.96128,-402.003774,9
30129,CC1CN1C1=CNC=C1,2.0068,82.76,-0.178,0.0485,0.2265,0.160532,32.264,-382.073574,-382.0652,-382.064256,-382.106838,9
30130,CC1CN1C1=CNC=N1,3.0048,78.92,-0.1953,0.0328,0.2281,0.149436,30.647,-398.138765,-398.130677,-398.129733,-398.17221,9
30131,CC1CN1C1=COC=C1,1.7485,78.51,-0.1952,0.0232,0.2184,0.148118,30.704,-401.941148,-401.933073,-401.932129,-401.974342,9
30132,CC1CN1C1=COC=N1,1.3827,74.5,-0.2106,0.0045,0.215,0.136906,29.299,-418.006884,-417.999,-417.998056,-418.040518,9
30133,CC1NC1C1=CNC=C1,0.8543,82.7,-0.197,0.0488,0.2458,0.161509,31.901,-382.083955,-382.075665,-382.074721,-382.117193,9
30134,CC1NC1C1=CNC=N1,2.0603,78.59,-0.2115,0.0342,0.2457,0.150181,30.513,-398.145614,-398.13756,-398.136615,-398.178693,9
30135,CC1NC1C1=COC=C1,2.0028,78.13,-0.2157,0.0215,0.2372,0.149025,30.423,-401.951195,-401.943167,-401.942223,-401.984322,9
30136,CC1NC1C1=COC=N1,0.8731,74.06,-0.2323,0.005,0.2372,0.137646,29.174,-418.014085,-418.00624,-418.005295,-418.047126,9
30137,CC1OC1C1=CNC=C1,2.428,79.01,-0.2056,0.04,0.2456,0.14867,31.143,-401.968112,-401.959912,-401.958967,-402.001342,9
30138,CC1OC1C1=CNC=N1,3.3303,74.88,-0.221,0.0259,0.2469,0.137335,29.751,-418.028982,-418.021022,-418.020078,-418.062025,9
30139,CC1OC1C1=COC=C1,1.9611,74.48,-0.2248,0.0129,0.2377,0.136148,29.687,-421.834532,-421.826593,-421.825649,-421.867618,9
30140,CC1OC1C1=COC=N1,1.2683,70.41,-0.2428,-0.0036,0.2392,0.124777,28.429,-437.896591,-437.888846,-437.887902,-437.929554,9
30141,CN1CC1C1=CNC=C1,2.9236,82.98,-0.2006,0.0395,0.2401,0.161031,31.813,-382.071112,-382.062807,-382.061862,-382.104507,9
30142,CN1CC1C1=CNC=N1,4.18,79.63,-0.2043,0.0267,0.231,0.149852,30.377,-398.134245,-398.126241,-398.125297,-398.167128,9
30143,CN1CC1C1=COC=C1,1.1334,78.65,-0.216,0.0125,0.2285,0.148511,30.367,-401.937775,-401.929729,-401.928785,-401.971005,9
30144,CN1CC1C1=COC=N1,1.4648,75.25,-0.219,-0.0027,0.2163,0.137318,29.051,-418.002111,-417.994321,-417.993377,-418.034905,9
30145,OC1CC1C1=CNC=C1,3.1659,78.32,-0.2124,0.0325,0.2449,0.149026,31.504,-401.962228,-401.95405,-401.953106,-401.995578,9
30146,OC1CC1C1=CNC=N1,5.0635,75.79,-0.2091,0.0216,0.2308,0.138469,29.467,-418.030126,-418.022628,-418.021684,-418.062341,9
30147,OC1CC1C1=COC=C1,1.69,73.89,-0.2304,0.0053,0.2357,0.136301,30.154,-421.828761,-421.820673,-421.819728,-421.864017,9
30148,OC1CC1C1=COC=N1,2.5207,71.38,-0.2253,-0.0068,0.2185,0.125885,28.261,-437.89726,-437.889941,-437.888997,-437.929418,9
30149,CC1CC1N1C=CC=C1,2.0194,85.09,-0.2002,0.0436,0.2438,0.172554,32.158,-366.03369,-366.025384,-366.02444,-366.066984,9
30150,CC1CC1N1C=CN=C1,3.9995,80.4,-0.2203,0.0301,0.2504,0.161422,30.748,-382.093299,-382.085203,-382.084259,-382.126485,9
30151,OC1CC1N1C=CC=C1,1.6129,78.23,-0.2129,0.0295,0.2424,0.148474,31.046,-401.955055,-401.946825,-401.945881,-401.988781,9
30152,OC1CC1N1C=CN=C1,3.5701,73.35,-0.2301,0.019,0.249,0.137441,29.705,-418.013041,-418.005145,-418.004201,-418.046037,9
30153,CC1CC2=C(C)C=CN12,2.0344,88.46,-0.1903,0.0557,0.246,0.171593,32.883,-366.028982,-366.020178,-366.019234,-366.062994,9
30154,CC1CC2=C(C)N=CN12,3.9629,83.94,-0.2046,0.0453,0.25,0.160474,31.525,-382.088841,-382.080321,-382.079377,-382.122382,9
30155,CC1CC2=C(N)C=CN12,2.2384,85.21,-0.1689,0.0522,0.2211,0.160919,32.603,-382.071485,-382.062957,-382.062013,-382.104692,9
30156,CC1CC2=C(N)N=CN12,3.5145,80.62,-0.1774,0.0461,0.2235,0.149909,31.157,-398.13512,-398.126879,-398.125935,-398.16809,9
30157,CC1CC2=C(O)C=CN12,3.0321,80.55,-0.1819,0.045,0.2269,0.148472,31.581,-401.948619,-401.940361,-401.939417,-401.981469,9
30158,CC1CC2=C(O)N=CN12,3.3326,76.23,-0.1902,0.0395,0.2297,0.137662,29.938,-418.015918,-418.008051,-418.007107,-418.048466,9
30159,CC1CC2=C(C1)C=CN2,1.732,86.24,-0.1872,0.0508,0.238,0.174321,31.387,-366.063972,-366.056131,-366.055187,-366.096107,9
30160,CC1CC2=C(C1)C=CO2,0.8393,81.86,-0.2048,0.0253,0.2301,0.161883,29.925,-385.931438,-385.923877,-385.922933,-385.963464,9
30161,CC1CC2=C(C1)N=CN2,3.4765,81.79,-0.2034,0.0355,0.2389,0.163064,29.989,-382.122113,-382.114512,-382.113567,-382.154134,9
30162,CC1CC2=C(C1)N=CO2,1.945,77.5,-0.2234,0.0077,0.2311,0.15052,28.69,-401.990105,-401.982723,-401.981779,-402.02209,9
30163,CC1CC2=C(N1)C=CN2,1.9655,82.54,-0.1632,0.0502,0.2133,0.16279,31.022,-382.100599,-382.092821,-382.091877,-382.13269,9
30164,CC1CC2=C(N1)C=CO2,1.4411,78.3,-0.1795,0.025,0.2045,0.150415,29.433,-401.96743,-401.959983,-401.959038,-401.999386,9
30165,CC1CC2=C(N1)N=CN2,3.5994,78.21,-0.1732,0.0344,0.2076,0.151558,29.571,-398.160763,-398.153235,-398.152291,-398.192735,9
30166,CC1CC2=C(N1)N=CO2,2.3243,74.03,-0.191,0.0067,0.1977,0.13907,28.171,-418.027521,-418.020251,-418.019307,-418.059403,9
30167,CC1CC2=C(N1)OC=C2,1.6512,78.45,-0.1748,0.0377,0.2125,0.150324,29.579,-401.970978,-401.963496,-401.962552,-402.002963,9
30168,CC1CC2=C(N1)OC=N2,2.6279,74.41,-0.1906,0.0175,0.2081,0.138887,28.345,-418.027914,-418.020619,-418.019675,-418.059857,9
30169,CC1CC2=C(NC=C2)N1,1.4909,82.65,-0.1689,0.057,0.2259,0.162675,31.067,-382.101949,-382.094137,-382.093193,-382.134124,9
30170,CC1CC2=C(NC=C2)O1,0.7341,78.47,-0.169,0.0625,0.2316,0.149869,30.401,-401.981697,-401.97391,-401.972966,-402.014128,9
30171,CC1CC2=C(NC=N2)O1,2.5741,74.32,-0.1839,0.0434,0.2273,0.138505,28.998,-418.036861,-418.029325,-418.028381,-418.06932,9
30172,CC1CC2=C(O1)C=CN2,2.771,79.01,-0.1741,0.0447,0.2188,0.149906,30.263,-401.979703,-401.971948,-401.971004,-402.012002,9
30173,CC1CC2=C(O1)C=CO2,0.9574,74.75,-0.1904,0.0196,0.21,0.137479,28.704,-421.845297,-421.837853,-421.836909,-421.877613,9
30174,CC1CC2=C(O1)N=CN2,4.6141,74.57,-0.1863,0.0277,0.214,0.138749,28.734,-418.039308,-418.031816,-418.030872,-418.071539,9
30175,CC1CC2=C(O1)N=CO2,2.8856,70.41,-0.2042,0.0,0.2042,0.126197,27.376,-437.904745,-437.897488,-437.896544,-437.937057,9
30176,CC1CC2=C(OC=C2)O1,2.0383,74.3,-0.1851,0.036,0.2211,0.137542,28.781,-421.849612,-421.842144,-421.8412,-421.882081,9
30177,CC1CC2=C(OC=N2)O1,2.0261,70.26,-0.2015,0.0146,0.2161,0.126014,27.596,-437.905056,-437.897761,-437.896817,-437.937668,9
30178,CC1OC2=C(O1)C=CN2,1.7599,71.5,-0.1668,0.0473,0.2141,0.125309,29.357,-437.891903,-437.884278,-437.883334,-437.923892,9
30179,CC1OC2=C(O1)C=CO2,0.8798,67.42,-0.181,0.0221,0.203,0.112849,27.836,-457.756389,-457.749064,-457.748119,-457.788301,9
30180,CC1OC2=C(O1)N=CN2,3.5594,67.31,-0.1781,0.0287,0.2068,0.11393,27.964,-453.947244,-453.939852,-453.938908,-453.979164,9
30181,CC1OC2=C(O1)N=CO2,1.9282,63.46,-0.1941,-0.0004,0.1937,0.101269,26.676,-473.811091,-473.803926,-473.802981,-473.842985,9
30182,CN1Cc2ccoc2C1,0.8026,79.17,-0.2031,0.0209,0.224,0.149751,29.115,-401.958471,-401.950927,-401.949983,-401.990428,9
30183,CN1Cc2c(nc[nH]2)C1,3.5053,79.13,-0.2008,0.0312,0.232,0.150908,29.19,-398.149166,-398.141576,-398.140632,-398.181131,9
30184,CN1Cc2c(ocn2)C1,1.6979,74.87,-0.2122,0.0024,0.2146,0.138368,27.905,-418.015614,-418.008248,-418.007303,-418.047494,9
30185,OC1CC2=C(C1)C=CN2,2.5388,78.62,-0.1968,0.0416,0.2384,0.151028,29.871,-401.989309,-401.981911,-401.980967,-402.021008,9
30186,OC1CC2=C(C1)C=CO2,1.2395,74.32,-0.2143,0.0164,0.2307,0.138425,28.512,-421.856031,-421.848862,-421.847918,-421.887689,9
30187,OC1CC2=C(C1)N=CN2,3.6381,74.24,-0.2132,0.0267,0.2399,0.139604,28.58,-418.046908,-418.039696,-418.038751,-418.078572,9
30188,OC1CC2=C(C1)N=CO2,2.9236,70.33,-0.2265,0.0057,0.2322,0.126855,27.387,-437.913043,-437.905913,-437.904969,-437.945093,9
30189,CC1CC2=CC(C)=CN12,1.9895,89.15,-0.1905,0.0546,0.2451,0.171644,32.885,-366.029301,-366.020578,-366.019634,-366.062907,9
30190,CC1CC2=CC(N)=CN12,2.1081,84.96,-0.1687,0.0538,0.2225,0.16089,32.686,-382.072252,-382.063754,-382.062809,-382.105444,9
30191,CC1CC2=CC(O)=CN12,2.0725,80.89,-0.1811,0.0448,0.2259,0.148296,31.759,-401.951205,-401.942925,-401.941981,-401.983946,9
30192,CC1CC2=NC(C)=CN12,3.5911,84.34,-0.2054,0.0435,0.2488,0.160206,31.73,-382.090703,-382.082176,-382.081232,-382.124167,9
30193,CC1CC2=NC(N)=CN12,2.7827,80.99,-0.1788,0.0359,0.2146,0.149488,31.54,-398.138312,-398.130063,-398.129118,-398.171011,9
30194,CC1CC2=NC(O)=CN12,3.2074,76.18,-0.1925,0.0315,0.224,0.137321,30.174,-418.019301,-418.011421,-418.010476,-418.051709,9
30195,CC1CC2=CC=C(C)N12,2.1771,88.08,-0.1857,0.0531,0.2388,0.171747,32.744,-366.031184,-366.022503,-366.021559,-366.064691,9
30196,CC1CC2=CC=C(N)N12,1.806,84.27,-0.1732,0.0638,0.237,0.160819,32.486,-382.074362,-382.065714,-382.06477,-382.108298,9
30197,CC1CC2=CC=C(O)N12,1.0497,80.24,-0.1744,0.0572,0.2316,0.148358,31.622,-401.952755,-401.944469,-401.943525,-401.985606,9
30198,CC1CC2=CN=C(O)N12,2.8668,75.53,-0.1938,0.0578,0.2515,0.137686,29.877,-418.01922,-418.01133,-418.010385,-418.051933,9
30199,CC1CC2=NC=C(O)N12,2.982,75.47,-0.1926,0.0445,0.2371,0.136959,30.411,-418.010061,-418.001953,-418.001009,-418.042859,9
30200,CC1CC2=CNC(=O)N12,4.0332,75.57,-0.1856,0.0414,0.227,0.137412,30.207,-418.036361,-418.02834,-418.027396,-418.069178,9
30201,CC1CC2=COC(=N)N12,3.7783,75.93,-0.1887,0.0257,0.2144,0.137018,29.831,-417.997473,-417.989694,-417.98875,-418.029956,9
30202,CC1CC2=COC(=O)N12,5.4631,71.47,-0.2089,0.0224,0.2313,0.125037,28.678,-437.906532,-437.898879,-437.897935,-437.93911,9
30203,CC1CC2=CNC=C2C1,1.497,86.17,-0.196,0.0468,0.2427,0.174204,31.549,-366.064894,-366.057055,-366.05611,-366.096958,9
30204,CC1CC2=CNC=C2N1,1.4391,82.44,-0.1694,0.0512,0.2205,0.162719,31.318,-382.104099,-382.0963,-382.095355,-382.136088,9
30205,CC1CC2=CNC=C2O1,1.7286,79.0,-0.184,0.0466,0.2306,0.14999,30.392,-401.983784,-401.97606,-401.975116,-402.015931,9
30206,CC1CC2=COC=C2C1,1.283,81.5,-0.2137,0.0218,0.2355,0.161813,30.047,-385.932258,-385.924719,-385.923775,-385.964171,9
30207,CC1CC2=COC=C2N1,2.0838,77.97,-0.1885,0.0283,0.2168,0.15052,29.638,-401.972335,-401.964942,-401.963998,-402.004071,9
30208,CC1CC2=COC=C2O1,2.1742,74.63,-0.2045,0.0221,0.2266,0.137797,28.658,-421.850727,-421.843414,-421.84247,-421.882638,9
30209,CC1OC2=CNC=C2O1,1.2616,71.89,-0.1897,0.0457,0.2354,0.125632,29.188,-437.900411,-437.892876,-437.891932,-437.932353,9
30210,CC1OC2=COC=C2O1,1.5315,67.61,-0.2164,0.0257,0.2422,0.113515,27.381,-457.76722,-457.760124,-457.75918,-457.798993,9
30211,CN1Cc2cocc2C1,0.5141,77.18,-0.2137,0.0166,0.2303,0.15038,28.914,-401.956075,-401.948672,-401.947728,-401.988163,9
30212,OC1CC2=CNC=C2C1,2.3301,78.74,-0.1994,0.0429,0.2424,0.150754,30.312,-401.988787,-401.981222,-401.980278,-402.02062,9
30213,OC1CC2=COC=C2C1,0.7908,73.71,-0.2217,0.0115,0.2331,0.138495,28.576,-421.856722,-421.849588,-421.848644,-421.888256,9
30214,CC1=CC=C2C(O)CN12,1.7453,81.54,-0.1985,0.035,0.2335,0.148536,31.315,-401.952856,-401.94447,-401.943526,-401.986144,9
30215,CC1=CN=C2C(O)CN12,3.7457,76.69,-0.216,0.0223,0.2383,0.137214,30.105,-418.009671,-418.001488,-418.000544,-418.042733,9
30216,CC1=NC=C2C(O)CN12,2.8009,76.73,-0.2166,0.0263,0.2429,0.137254,30.059,-418.01141,-418.003219,-418.002275,-418.044638,9
30217,CC1CN2C1=CC=C2C,1.9824,88.69,-0.1864,0.0546,0.241,0.171823,32.709,-366.028329,-366.019543,-366.018598,-366.062153,9
30218,CC1CN2C1=CC=C2N,1.5205,84.75,-0.171,0.0571,0.228,0.161034,32.402,-382.071308,-382.06268,-382.061736,-382.104882,9
30219,CC1CN2C1=CC=C2O,0.8251,80.36,-0.1746,0.0611,0.2357,0.148441,31.591,-401.949334,-401.940911,-401.939967,-401.98285,9
30220,CC1CN2C1=CN=C2O,2.6942,75.92,-0.1948,0.0557,0.2505,0.137867,29.799,-418.0159,-418.007977,-418.007033,-418.04865,9
30221,CC1CN2C1=NC=C2O,2.6158,75.95,-0.1931,0.0466,0.2397,0.137145,30.33,-418.006765,-417.99859,-417.997646,-418.039755,9
30222,NC1=CC=C2C(O)CN12,2.3752,78.24,-0.1793,0.0412,0.2204,0.137679,31.081,-417.996278,-417.988048,-417.987104,-418.029295,9
30223,NC1=CN=C2C(O)CN12,3.9721,73.46,-0.1967,0.027,0.2237,0.12628,29.878,-434.052656,-434.044618,-434.043674,-434.085496,9
30224,NC1CN2C1=NC=C2O,1.6998,72.51,-0.1958,0.0384,0.2342,0.126495,29.842,-434.050629,-434.042595,-434.041651,-434.083474,9
30225,OC1CN2C1=CC=C2O,1.7785,73.78,-0.1873,0.0376,0.2249,0.125251,30.135,-437.874532,-437.866603,-437.865659,-437.907039,9
30226,OC1CN2C1=CN=C2O,1.5484,68.86,-0.2067,0.0314,0.2381,0.114479,28.415,-453.939715,-453.932174,-453.93123,-453.972042,9
30227,OC1CN2C1=NC=C2O,3.1265,69.1,-0.2042,0.0234,0.2277,0.11379,28.945,-453.929674,-453.921906,-453.920962,-453.962149,9
30228,CC1CN2C1=CNC2=O,4.403,75.77,-0.1858,0.0411,0.2269,0.137585,30.109,-418.032838,-418.02473,-418.023786,-418.06611,9
30229,CC1CN2C1=COC2=N,4.0182,77.06,-0.1897,0.0225,0.2122,0.137155,29.778,-417.994212,-417.986389,-417.985444,-418.026681,9
30230,CC1CN2C1=COC2=O,5.7219,71.57,-0.2093,0.0223,0.2316,0.125266,28.552,-437.902856,-437.89516,-437.894216,-437.935607,9
30231,NC1CN2C1=COC2=N,3.8188,73.4,-0.1918,0.0136,0.2055,0.12641,29.303,-434.037071,-434.02937,-434.028426,-434.06948,9
30232,OC1CN2C1=CNC2=O,4.8623,68.76,-0.1919,0.0219,0.2138,0.113979,28.856,-453.953143,-453.945299,-453.944355,-453.98608,9
30233,OC1CN2C1=COC2=N,2.3003,69.72,-0.1984,0.0011,0.1995,0.113618,28.473,-453.915873,-453.908351,-453.907407,-453.948145,9
30234,OC1CN2C1=COC2=O,3.8859,64.39,-0.2209,0.0043,0.2252,0.101887,27.135,-473.824644,-473.817361,-473.816417,-473.856841,9
30235,CC1=CN2CC(O)C2=C1,1.3872,82.2,-0.2034,0.0346,0.2379,0.148468,31.415,-401.950706,-401.942301,-401.941357,-401.984007,9
30236,CC1=CN2CC(O)C2=N1,3.1901,77.48,-0.2169,0.0219,0.2389,0.136978,30.302,-418.010199,-418.001987,-418.001042,-418.043289,9
30237,CC1CN2C=C(C)C=C12,1.8221,89.37,-0.1912,0.0555,0.2468,0.171721,32.842,-366.026261,-366.017441,-366.016496,-366.060158,9
30238,CC1CN2C=C(C)N=C12,3.2773,84.54,-0.2058,0.0445,0.2503,0.160344,31.671,-382.087644,-382.079026,-382.078082,-382.121348,9
30239,CC1CN2C=C(N)C=C12,1.9063,85.32,-0.1701,0.0481,0.2182,0.161022,32.609,-382.069589,-382.06108,-382.060136,-382.102619,9
30240,CC1CN2C=C(N)N=C12,2.5133,81.24,-0.1791,0.0366,0.2157,0.149719,31.434,-398.135042,-398.126744,-398.1258,-398.167838,9
30241,CC1CN2C=C(O)C=C12,2.1569,80.59,-0.1806,0.046,0.2267,0.148369,31.717,-401.947685,-401.939293,-401.938349,-401.980804,9
30242,CC1CN2C=C(O)N=C12,3.1034,76.03,-0.1914,0.0356,0.227,0.137466,30.111,-418.015795,-418.007774,-418.00683,-418.04896,9
30243,NC1=CN2CC(O)C2=C1,1.9344,78.92,-0.1802,0.0305,0.2107,0.137685,31.275,-417.99463,-417.986461,-417.985517,-418.027276,9
30244,NC1=CN2CC(O)C2=N1,3.0197,74.43,-0.1884,0.0184,0.2068,0.126279,30.098,-434.05811,-434.050168,-434.049223,-434.090574,9
30245,NC1CN2C=C(O)N=C12,1.8911,73.04,-0.1956,0.0259,0.2214,0.126818,29.613,-434.059947,-434.052142,-434.051198,-434.09236,9
30246,OC1CN2C=C(O)C=C12,0.1848,74.15,-0.1924,0.0266,0.219,0.125183,30.231,-437.872645,-437.864722,-437.863777,-437.905069,9
30247,OC1CN2C=C(O)N=C12,2.2002,69.63,-0.2034,0.0126,0.2159,0.114123,28.693,-453.938962,-453.931411,-453.930467,-453.971097,9
30248,CC1=C2C(O)CN2C=C1,2.688,81.94,-0.1979,0.041,0.2389,0.148161,31.558,-401.94753,-401.938988,-401.938044,-401.981186,9
30249,CC1=C2C(O)CN2C=N1,2.4482,76.78,-0.2177,0.0277,0.2455,0.13722,30.109,-418.009548,-418.00135,-418.000406,-418.042795,9
30250,CC1CN2C=CC(C)=C12,1.8632,88.33,-0.1913,0.0558,0.2471,0.171689,32.842,-366.02585,-366.016981,-366.016037,-366.059971,9
30251,CC1CN2C=CC(N)=C12,2.1242,85.16,-0.1697,0.0534,0.2231,0.16099,32.575,-382.068346,-382.059748,-382.058804,-382.101694,9
30252,CC1CN2C=CC(O)=C12,3.0047,80.24,-0.1825,0.0492,0.2317,0.148497,31.575,-401.945113,-401.936719,-401.935774,-401.978607,9
30253,CC1CN2C=NC(C)=C12,3.7892,83.85,-0.2058,0.0436,0.2495,0.160589,31.479,-382.085728,-382.07717,-382.076226,-382.119296,9
30254,CC1CN2C=NC(N)=C12,3.3537,80.65,-0.1787,0.0439,0.2227,0.150015,31.118,-398.132114,-398.123837,-398.122893,-398.16512,9
30255,CC1CN2C=NC(O)=C12,3.0381,76.43,-0.1914,0.038,0.2293,0.137796,29.886,-418.01295,-418.005059,-418.004114,-418.045529,9
30256,NC1=C2C(O)CN2C=C1,1.6878,78.85,-0.1746,0.041,0.2156,0.137543,31.278,-417.99141,-417.983179,-417.982235,-418.024242,9
30257,NC1=C2C(O)CN2C=N1,3.6174,74.44,-0.1835,0.0341,0.2176,0.126465,29.864,-434.054546,-434.046617,-434.045673,-434.087116,9
30258,OC1CN2C=CC(O)=C12,2.2264,73.93,-0.1933,0.0328,0.2261,0.125216,30.196,-437.871402,-437.863478,-437.862534,-437.903896,9
30259,OC1CN2C=NC(O)=C12,2.3493,69.46,-0.2041,0.0236,0.2278,0.11442,28.477,-453.937231,-453.929722,-453.928778,-453.96942,9
30260,CC1CN2C=CC=C2C1,2.2601,86.32,-0.1909,0.0524,0.2433,0.174304,30.727,-366.068153,-366.060431,-366.059487,-366.100244,9
30261,CC1CN2C=CC=C2N1,2.8116,82.27,-0.1669,0.0604,0.2273,0.162786,30.4,-382.106748,-382.099121,-382.098177,-382.13873,9
30262,CC1CN2C=CC=C2O1,3.0398,78.85,-0.179,0.0535,0.2325,0.149926,29.556,-401.985588,-401.978014,-401.97707,-402.017676,9
30263,CC1CN2C=CN=C2C1,3.9221,81.41,-0.2099,0.0405,0.2504,0.163113,29.414,-382.128428,-382.120916,-382.119972,-382.160406,9
30264,CC1CN2C=CN=C2O1,4.974,73.82,-0.2003,0.0425,0.2428,0.138834,28.096,-418.048048,-418.040696,-418.039752,-418.080089,9
30265,CC1CN2C=NC=C2C1,4.4142,81.38,-0.2103,0.0392,0.2495,0.163251,29.304,-382.125677,-382.118173,-382.117228,-382.157672,9
30266,CC1CN2C=NC=C2O1,5.0239,74.32,-0.1981,0.0378,0.2359,0.138895,28.063,-418.041312,-418.033992,-418.033048,-418.073253,9
30267,OC1CN2C=CC=C2C1,2.6113,79.04,-0.1941,0.0489,0.243,0.150699,29.557,-401.990359,-401.982876,-401.981932,-402.022286,9
30268,OC1CN2C=CN=C2C1,2.787,73.8,-0.2184,0.0312,0.2497,0.13958,28.027,-418.051839,-418.044699,-418.043755,-418.083507,9
30269,OC1CN2C=NC=C2C1,4.4308,74.24,-0.2137,0.0354,0.2491,0.139622,28.141,-418.047788,-418.040522,-418.039578,-418.079602,9
30270,CC1CCC2=C1C=CN2,1.7774,86.14,-0.1882,0.0497,0.2379,0.174297,31.446,-366.064078,-366.056175,-366.055231,-366.09628,9
30271,CC1CCC2=C1C=CO2,0.7776,81.68,-0.2056,0.0243,0.2299,0.161823,30.012,-385.931491,-385.923846,-385.922902,-385.963621,9
30272,CC1CCC2=C1N=CN2,3.425,81.78,-0.2041,0.0345,0.2387,0.163037,30.074,-382.12252,-382.114824,-382.11388,-382.154656,9
30273,CC1CCC2=C1N=CO2,1.7548,77.4,-0.2239,0.007,0.2309,0.150513,28.776,-401.990392,-401.982911,-401.981967,-402.022499,9
30274,CC1CNC2=C1C=CN2,1.5145,82.03,-0.17,0.0546,0.2246,0.162795,31.107,-382.099207,-382.091315,-382.090371,-382.131458,9
30275,CC1CNC2=C1C=CO2,1.4588,78.51,-0.1761,0.0364,0.2124,0.150335,29.686,-401.968601,-401.961017,-401.960073,-402.000627,9
30276,CC1CNC2=C1N=CO2,2.3936,74.49,-0.1917,0.0165,0.2082,0.138915,28.465,-418.025694,-418.018279,-418.017335,-418.057707,9
30277,CC1COC2=C1C=CN2,0.5325,78.13,-0.1712,0.0605,0.2317,0.149998,30.39,-401.976636,-401.968797,-401.967853,-402.009017,9
30278,CC1COC2=C1C=CO2,2.0628,73.88,-0.1873,0.034,0.2213,0.137661,28.788,-421.844329,-421.836793,-421.835849,-421.876743,9
30279,CC1COC2=C1N=CN2,2.267,74.06,-0.1859,0.0416,0.2275,0.138635,29.009,-418.031861,-418.024234,-418.02329,-418.064315,9
30280,CC1COC2=C1N=CO2,1.6826,69.89,-0.2034,0.013,0.2164,0.126132,27.613,-437.899809,-437.892389,-437.891445,-437.932819,9
30281,CC1NCC2=C1N=CO2,1.7781,74.1,-0.2188,0.0025,0.2213,0.138781,28.39,-418.024094,-418.016616,-418.015672,-418.056279,9
30282,CC1OCC2=C1C=CN2,2.6359,78.82,-0.1988,0.0412,0.24,0.149977,30.014,-401.980168,-401.972378,-401.971433,-402.012549,9
30283,CC1OCC2=C1C=CO2,1.3563,74.53,-0.2163,0.0143,0.2307,0.137486,28.578,-421.845643,-421.838143,-421.837199,-421.877825,9
30284,CC1OCC2=C1N=CN2,3.7054,74.64,-0.2146,0.0249,0.2395,0.138672,28.647,-418.036575,-418.029021,-418.028077,-418.068784,9
30285,CC1OCC2=C1N=CO2,1.1701,70.44,-0.2337,-0.0043,0.2294,0.126091,27.373,-437.902218,-437.894901,-437.893957,-437.934276,9
30286,CN1CCc2c1cc[nH]2,1.7187,83.76,-0.1609,0.0483,0.2091,0.16244,30.815,-382.093447,-382.085606,-382.084662,-382.125459,9
30287,CN1CCc2c1cco2,1.15,79.38,-0.1764,0.0232,0.1996,0.150036,29.286,-401.959913,-401.952371,-401.951427,-401.991796,9
30288,CN1CCc2c1nc[nH]2,3.2948,79.53,-0.1697,0.0326,0.2023,0.151255,29.389,-398.153882,-398.146245,-398.145301,-398.185838,9
30289,CN1CCc2c1nco2,1.8403,75.22,-0.1865,0.0052,0.1916,0.138753,28.037,-418.020269,-418.012871,-418.011927,-418.052135,9
30290,NC1COC2=C1N=CO2,0.4269,66.31,-0.2092,0.0093,0.2185,0.115561,27.064,-453.944499,-453.937311,-453.936367,-453.976548,9
30291,OC1CCC2=C1C=CN2,3.5271,78.57,-0.2013,0.0406,0.2419,0.15095,30.154,-401.98973,-401.98208,-401.981135,-402.021861,9
30292,OC1CCC2=C1C=CO2,1.0935,74.19,-0.2187,0.0155,0.2342,0.138447,28.715,-421.856345,-421.848963,-421.848019,-421.888402,9
30293,OC1CCC2=C1N=CN2,5.0169,74.23,-0.2192,0.0255,0.2448,0.139465,28.915,-418.04626,-418.038741,-418.037797,-418.078401,9
30294,OC1CCC2=C1N=CO2,1.301,69.9,-0.2348,0.0,0.2347,0.126994,27.495,-437.914076,-437.906836,-437.905891,-437.946099,9
30295,OC1CNC2=C1C=CN2,3.1413,75.08,-0.1804,0.048,0.2284,0.139332,29.915,-418.026671,-418.019054,-418.01811,-418.058693,9
30296,OC1CNC2=C1C=CO2,1.2579,71.15,-0.1909,0.0268,0.2177,0.126792,28.489,-437.894912,-437.887555,-437.886611,-437.927035,9
30297,OC1CNC2=C1N=CN2,3.264,70.76,-0.1926,0.0333,0.2259,0.127951,28.5,-434.08223,-434.074821,-434.073877,-434.114141,9
30298,OC1CNC2=C1N=CO2,2.893,67.22,-0.2074,0.0072,0.2146,0.115217,27.366,-453.950638,-453.943419,-453.942475,-453.982739,9
30299,OC1COC2=C1C=CN2,2.3351,70.84,-0.1857,0.0517,0.2374,0.126682,29.019,-437.904023,-437.896582,-437.895638,-437.935874,9
30300,OC1COC2=C1C=CO2,0.6029,66.67,-0.2025,0.025,0.2275,0.114349,27.407,-457.770931,-457.763831,-457.762887,-457.80261,9
30301,OC1COC2=C1N=CN2,3.6899,66.81,-0.2026,0.0314,0.234,0.115157,27.743,-453.95764,-453.950381,-453.949437,-453.989434,9
30302,OC1COC2=C1N=CO2,1.3572,62.77,-0.2207,0.0031,0.2238,0.10271,26.319,-473.824873,-473.817913,-473.816969,-473.8565,9
30303,CC1CCC2=C1NC=C2,1.7243,86.26,-0.188,0.0495,0.2375,0.174326,31.441,-366.06399,-366.056089,-366.055145,-366.09619,9
30304,CC1CCC2=C1NC=N2,3.5042,81.77,-0.204,0.0345,0.2385,0.163034,30.074,-382.122158,-382.114478,-382.113534,-382.154278,9
30305,CC1CCC2=C1OC=C2,0.6979,81.96,-0.2052,0.0244,0.2297,0.161892,30.0,-385.931647,-385.923997,-385.923053,-385.963775,9
30306,CC1CCC2=C1OC=N2,1.9386,77.57,-0.2237,0.0071,0.2308,0.150527,28.776,-401.990311,-401.982834,-401.98189,-402.022409,9
30307,CC1CNC2=C1NC=C2,1.8617,83.05,-0.1646,0.048,0.2126,0.162867,31.061,-382.098517,-382.090681,-382.089737,-382.130598,9
30308,CC1CNC2=C1NC=N2,3.526,78.64,-0.1749,0.0326,0.2075,0.151625,29.624,-398.158659,-398.151074,-398.150129,-398.190619,9
30309,CC1CNC2=C1OC=C2,1.2784,78.84,-0.1806,0.0235,0.2041,0.150484,29.517,-401.965413,-401.95788,-401.956936,-401.997375,9
30310,CC1CNC2=C1OC=N2,2.1985,74.51,-0.1924,0.0054,0.1978,0.139126,28.264,-418.025514,-418.018162,-418.017218,-418.057407,9
30311,CC1COC2=C1NC=C2,2.9456,78.91,-0.176,0.0419,0.2179,0.150107,30.223,-401.974554,-401.966775,-401.965831,-402.006803,9
30312,CC1COC2=C1NC=N2,4.8044,74.44,-0.1883,0.0252,0.2135,0.1389,28.73,-418.03412,-418.026591,-418.025647,-418.066304,9
30313,CC1COC2=C1OC=C2,0.9431,74.74,-0.192,0.0175,0.2095,0.137671,28.693,-421.840206,-421.832706,-421.831762,-421.872462,9
30314,CC1COC2=C1OC=N2,3.0012,70.37,-0.206,-0.0019,0.2041,0.126368,27.385,-437.89957,-437.892255,-437.891311,-437.931821,9
30315,CC1NCC2=C1OC=N2,1.8563,74.26,-0.2188,0.0027,0.2215,0.138812,28.386,-418.02418,-418.01671,-418.015766,-418.056371,9
30316,CC1OCC2=C1NC=C2,2.6251,78.95,-0.1987,0.0413,0.2401,0.150031,30.004,-401.980282,-401.972508,-401.971564,-402.012643,9
30317,CC1OCC2=C1NC=N2,3.8201,74.65,-0.2146,0.0249,0.2396,0.138675,28.655,-418.036519,-418.028977,-418.028033,-418.068733,9
30318,CC1OCC2=C1OC=C2,1.2759,74.79,-0.2161,0.0146,0.2306,0.137539,28.573,-421.845856,-421.838356,-421.837412,-421.878048,9
30319,CC1OCC2=C1OC=N2,1.4554,70.6,-0.2336,-0.0042,0.2294,0.126131,27.364,-437.902265,-437.894957,-437.894013,-437.934333,9
30320,CN1CCc2c1[nH]cc2,1.9677,83.83,-0.1587,0.0609,0.2196,0.162327,31.007,-382.093881,-382.085958,-382.085014,-382.125987,9
30321,CN1CCc2c1occ2,1.2399,79.98,-0.1708,0.0367,0.2075,0.150069,29.458,-401.963519,-401.955896,-401.954952,-401.995488,9
30322,CN1CCc2c1ocn2,2.5856,75.87,-0.1856,0.017,0.2026,0.138598,28.263,-418.020268,-418.01282,-418.011876,-418.052174,9
30323,NC1COC2=C1OC=N2,2.5914,66.72,-0.2119,-0.0071,0.2048,0.115734,26.834,-453.944075,-453.93694,-453.935996,-453.976078,9
30324,OC1CCC2=C1NC=C2,1.2917,78.73,-0.2019,0.0338,0.2357,0.151019,30.07,-401.9899,-401.982288,-401.981344,-402.022014,9
30325,OC1CCC2=C1NC=N2,1.9919,74.21,-0.2187,0.0201,0.2388,0.139725,28.689,-418.047578,-418.040198,-418.039253,-418.079599,9
30326,OC1CCC2=C1OC=C2,2.1428,74.46,-0.22,0.0091,0.2291,0.138472,28.693,-421.85525,-421.847885,-421.846941,-421.887232,9
30327,OC1CCC2=C1OC=N2,0.5754,70.06,-0.2393,-0.007,0.2324,0.127097,27.452,-437.913539,-437.906355,-437.90541,-437.945496,9
30328,OC1CNC2=C1NC=C2,1.3361,76.48,-0.1724,0.036,0.2084,0.139279,29.817,-418.022609,-418.014988,-418.014044,-418.054717,9
30329,OC1CNC2=C1NC=N2,3.1675,71.98,-0.183,0.0227,0.2058,0.128021,28.394,-434.082664,-434.075293,-434.074349,-434.114635,9
30330,OC1CNC2=C1OC=C2,2.1736,71.38,-0.1969,0.0089,0.2058,0.126869,28.357,-437.890297,-437.882954,-437.88201,-437.922471,9
30331,OC1CNC2=C1OC=N2,1.3493,67.38,-0.206,-0.0077,0.1983,0.11554,27.013,-453.950126,-453.942985,-453.942041,-453.982427,9
30332,OC1COC2=C1NC=C2,2.9362,72.37,-0.1856,0.0306,0.2161,0.126464,28.968,-437.89866,-437.891149,-437.890205,-437.93072,9
30333,OC1COC2=C1NC=N2,4.7899,67.77,-0.1985,0.0157,0.2142,0.115284,27.458,-453.958041,-453.950794,-453.949849,-453.990001,9
30334,OC1COC2=C1OC=C2,1.0732,67.42,-0.2094,0.0024,0.2118,0.11438,27.272,-457.765805,-457.758737,-457.757793,-457.797473,9
30335,OC1COC2=C1OC=N2,1.1015,63.04,-0.2238,-0.0162,0.2076,0.103059,25.956,-473.824768,-473.817896,-473.816951,-473.856376,9
30336,CC1CCC2=CC=CN12,2.2479,85.96,-0.1906,0.0534,0.244,0.174291,30.751,-366.07046,-366.062757,-366.061812,-366.102491,9
30337,CC1CCC2=CN=CN12,4.3701,80.96,-0.2098,0.0406,0.2503,0.163278,29.306,-382.127889,-382.120402,-382.119457,-382.15982,9
30338,CC1CCC2=NC=CN12,3.9904,81.06,-0.2096,0.0416,0.2511,0.163078,29.453,-382.130864,-382.123352,-382.122408,-382.162817,9
30339,CC1CNC2=CC=CN12,2.8111,82.23,-0.1756,0.0555,0.2311,0.162742,30.392,-382.106524,-382.098848,-382.097904,-382.138587,9
30340,CC1COC2=CC=CN12,3.081,78.23,-0.18,0.0523,0.2323,0.150078,29.504,-401.982964,-401.975413,-401.974468,-402.014983,9
30341,CC1COC2=CN=CN12,4.9654,73.61,-0.1989,0.0372,0.2362,0.139013,28.023,-418.038523,-418.031199,-418.030255,-418.070446,9
30342,CC1COC2=NC=CN12,5.125,73.22,-0.2013,0.0412,0.2425,0.138951,28.075,-418.045375,-418.03803,-418.037086,-418.077357,9
30343,CC1CCC2=CNC=C12,1.5463,85.9,-0.1965,0.0454,0.2419,0.174328,31.518,-366.064646,-366.056785,-366.055841,-366.096706,9
30344,CC1CCC2=COC=C12,1.1976,81.14,-0.2141,0.0205,0.2346,0.16197,30.0,-385.931812,-385.924253,-385.923309,-385.963724,9
30345,CC1CNC2=CNC=C12,1.4734,82.62,-0.1707,0.0504,0.2211,0.162812,31.324,-382.101988,-382.094109,-382.093165,-382.13403,9
30346,CC1CNC2=COC=C12,1.9359,78.03,-0.1899,0.0278,0.2176,0.150638,29.633,-401.970092,-401.962617,-401.961673,-402.001885,9
30347,CC1COC2=CNC=C12,2.0075,78.47,-0.1855,0.0443,0.2298,0.150174,30.331,-401.978584,-401.970803,-401.969859,-402.010764,9
30348,CC1COC2=COC=C12,2.149,74.0,-0.2059,0.0201,0.2261,0.137979,28.603,-421.845275,-421.837888,-421.836943,-421.877249,9
30349,CC1OCC2=CNC=C12,3.25,78.76,-0.2076,0.0367,0.2443,0.150076,30.012,-401.982622,-401.974857,-401.973913,-402.015051,9
30350,CC1OCC2=COC=C12,0.5539,74.19,-0.2259,0.0106,0.2365,0.137644,28.537,-421.848261,-421.840788,-421.839844,-421.880496,9
30351,CN1CCc2c1c[nH]c2,1.2348,83.58,-0.1665,0.051,0.2175,0.162343,31.101,-382.097407,-382.089479,-382.088535,-382.129468,9
30352,CN1CCc2c1coc2,1.8542,79.0,-0.1852,0.0283,0.2135,0.150198,29.398,-401.965522,-401.957977,-401.957033,-401.997386,9
30353,OC1CCC2=CNC=C12,3.1354,78.4,-0.2061,0.0327,0.2388,0.150931,30.226,-401.989282,-401.981658,-401.980714,-402.02127,9
30354,OC1CCC2=COC=C12,1.3622,73.73,-0.224,0.0069,0.2308,0.138428,28.809,-421.854892,-421.847524,-421.846579,-421.886766,9
30355,OC1CNC2=CNC=C12,0.5403,75.82,-0.1744,0.0411,0.2155,0.139242,30.068,-418.023853,-418.016231,-418.015286,-418.055771,9
30356,OC1CNC2=COC=C12,2.4405,71.22,-0.1932,0.019,0.2122,0.126973,28.458,-437.890786,-437.883526,-437.882582,-437.922468,9
30357,OC1COC2=CNC=C12,1.8886,71.83,-0.189,0.0342,0.2232,0.126608,28.969,-437.900513,-437.893068,-437.892124,-437.932405,9
30358,OC1COC2=COC=C12,2.7544,67.35,-0.2087,0.0098,0.2185,0.11427,27.341,-457.765819,-457.758709,-457.757764,-457.797571,9
30359,CC1CCN2C=CC=C12,2.0915,86.26,-0.1917,0.0512,0.2429,0.174416,30.705,-366.068013,-366.060276,-366.059332,-366.100095,9
30360,CC1CCN2C=CN=C12,3.6592,81.45,-0.2104,0.0396,0.25,0.16322,29.411,-382.128703,-382.121144,-382.1202,-382.160718,9
30361,CC1CCN2C=NC=C12,4.2192,81.25,-0.2109,0.0383,0.2492,0.163379,29.274,-382.125345,-382.117825,-382.116881,-382.157325,9
30362,CN1CCn2c1ccc2,2.5116,83.68,-0.1653,0.0577,0.2229,0.162445,30.197,-382.099555,-382.091819,-382.090875,-382.131586,9
30363,CN1CCn2c1ncc2,3.8781,78.82,-0.1818,0.0488,0.2306,0.151374,28.841,-398.16391,-398.156324,-398.15538,-398.195929,9
30364,OC1CCN2C=CC=C12,1.063,78.92,-0.2043,0.0356,0.2398,0.15096,29.424,-401.992604,-401.98511,-401.984166,-402.0245,9
30365,OC1CCN2C=CN=C12,2.8405,73.98,-0.2207,0.0256,0.2463,0.139876,27.993,-418.052269,-418.045042,-418.044098,-418.084035,9
30366,OC1CCN2C=NC=C12,2.7252,73.99,-0.2235,0.0238,0.2473,0.139931,27.966,-418.049259,-418.042014,-418.04107,-418.080999,9
30367,CN=C(c1ccco1)N,2.8459,82.29,-0.215,-0.0171,0.1979,0.136542,31.711,-418.037962,-418.029392,-418.028448,-418.071496,9
30368,CN=C(c1cnco1)N,2.8357,77.06,-0.2324,-0.0294,0.203,0.125239,30.462,-434.097653,-434.089226,-434.088282,-434.131211,9
30369,CN=C(c1ncco1)N,1.4544,77.39,-0.2292,-0.0321,0.1971,0.125296,30.466,-434.102769,-434.094433,-434.093489,-434.135989,9
30370,CN=C(c1cocn1)N,1.4836,74.97,-0.22,-0.0158,0.2041,0.125392,30.516,-434.104375,-434.096022,-434.095078,-434.137619,9
30371,CN=C1C=CN(C)C=N1,5.7317,90.25,-0.1948,-0.0147,0.1801,0.148677,31.656,-398.159929,-398.151024,-398.15008,-398.194356,9
30372,CN=C1N=CN(C)C=N1,6.6087,84.96,-0.2135,-0.0334,0.1802,0.136646,30.741,-414.212414,-414.203492,-414.202548,-414.247783,9
30373,CN=c1ccncn1C,0.8515,85.15,-0.2057,-0.0352,0.1704,0.14954,31.146,-398.168583,-398.16012,-398.159176,-398.201665,9
30374,CN=C1N=CN=CN1C,2.571,80.94,-0.2213,-0.051,0.1702,0.137827,30.178,-414.226485,-414.218032,-414.217088,-414.260034,9
30375,CN=c1cccncn1,2.0446,84.35,-0.2382,-0.0844,0.1538,0.125383,29.061,-396.936399,-396.928454,-396.927509,-396.969252,9
30376,CN=c1ccnccn1,1.7943,85.27,-0.2337,-0.0902,0.1435,0.125051,29.161,-396.927917,-396.919979,-396.919035,-396.960757,9
30377,CN=c1ccncnc1,1.5352,86.03,-0.2386,-0.0728,0.1657,0.125178,29.146,-396.928625,-396.920713,-396.919769,-396.961303,9
30378,CN=c1cncccn1,2.3552,84.28,-0.2357,-0.0755,0.1602,0.12527,29.071,-396.934812,-396.926877,-396.925933,-396.967634,9
30379,CN=c1cnccnc1,1.3641,86.62,-0.2338,-0.0666,0.1672,0.124972,29.189,-396.923806,-396.915875,-396.914931,-396.956575,9
30380,CN=c1cncncn1,0.3654,78.23,-0.245,-0.0846,0.1604,0.113683,28.122,-412.988959,-412.981132,-412.980187,-413.021695,9
30381,CN=c1nccccn1,4.6147,81.77,-0.2372,-0.0875,0.1498,0.125303,28.987,-396.933383,-396.925499,-396.924555,-396.966085,9
30382,CN=c1nccncn1,2.9118,76.92,-0.2457,-0.1014,0.1443,0.113408,28.172,-412.979689,-412.971913,-412.970969,-413.012261,9
30383,CN=C1C=C(C)NC=N1,5.7456,89.22,-0.1951,-0.01,0.1851,0.148457,32.485,-398.172534,-398.163594,-398.16265,-398.206496,9
30384,CN=C1C=C(C)OC=N1,3.1221,84.41,-0.2212,-0.0235,0.1977,0.135952,31.068,-418.043533,-418.034954,-418.03401,-418.077036,9
30385,CN=C1C=C(N)OC=N1,4.327,81.55,-0.2032,-0.0202,0.183,0.125157,30.938,-434.095325,-434.086954,-434.086009,-434.128425,9
30386,CN=c1cc([nH]cn1)O,4.939,80.31,-0.1939,-0.0113,0.1825,0.125246,31.062,-434.101922,-434.093485,-434.092541,-434.135208,9
30387,CN=C1C=C(O)OC=N1,4.0282,76.27,-0.2153,-0.0295,0.1858,0.112559,29.779,-453.97233,-453.964153,-453.963208,-454.005339,9
30388,CN=C1C=CNC(O)=C1,4.275,84.03,-0.1819,-0.0038,0.1781,0.13688,32.178,-418.04268,-418.034163,-418.033219,-418.075666,9
30389,CN=C1C=CNC(O)=N1,4.6225,78.54,-0.201,-0.0081,0.1929,0.125778,30.54,-434.115691,-434.107383,-434.106439,-434.149317,9
30390,CN=C1C=COC(C)=C1,2.6206,88.09,-0.208,-0.0209,0.1871,0.147546,32.09,-401.981387,-401.97266,-401.971716,-402.014956,9
30391,CN=C1C=COC(C)=N1,2.9978,83.14,-0.222,-0.0209,0.2011,0.135762,31.208,-418.044952,-418.036306,-418.035362,-418.078664,9
30392,CN=C1C=COC(N)=C1,3.5243,85.05,-0.1944,-0.015,0.1793,0.136702,31.96,-418.032685,-418.024132,-418.023188,-418.065999,9
30393,CN=c1ccoc(n1)N,4.1692,79.73,-0.2132,-0.0111,0.2021,0.125338,30.93,-434.105092,-434.096733,-434.095789,-434.13832,9
30394,CN=C1C=COC(O)=C1,4.0362,79.78,-0.2049,-0.0231,0.1818,0.124125,30.802,-437.910484,-437.902107,-437.901162,-437.943852,9
30395,CN=c1ccoc(n1)O,4.0344,75.11,-0.2256,-0.0221,0.2035,0.11312,29.293,-453.978836,-453.970855,-453.969911,-454.011762,9
30396,CN=C1N=CNC(C)=N1,6.3896,83.81,-0.2142,-0.0265,0.1877,0.136413,31.584,-414.227753,-414.218876,-414.217932,-414.262158,9
30397,CN=C1N=C[N-]C(N)=[NH+]1,4.6106,79.55,-0.21,-0.0276,0.1824,0.126712,30.781,-430.301781,-430.293382,-430.292438,-430.334987,9
30398,CN=C1N=CNC(O)=N1,5.2158,75.21,-0.2169,-0.0262,0.1906,0.114034,29.492,-450.169041,-450.160929,-450.159985,-450.202266,9
30399,Cc1nc(=NC)nco1,3.7154,79.17,-0.2414,-0.0353,0.2061,0.123897,30.239,-434.100983,-434.092463,-434.091519,-434.134726,9
30400,CN=C1N=COC(N)=N1,4.8014,76.08,-0.2257,-0.0294,0.1963,0.113496,29.988,-450.161089,-450.152873,-450.151929,-450.194181,9
30401,CN=c1ncoc(n1)O,5.0348,71.1,-0.2416,-0.0415,0.2001,0.101159,28.413,-470.033421,-470.025551,-470.024606,-470.066319,9
30402,CN=c1cc[nH]cc1O,5.7724,84.98,-0.1759,-0.0002,0.1757,0.136985,32.237,-418.029948,-418.02148,-418.020536,-418.06272,9
30403,Cc1coccc1=NC,1.9367,85.76,-0.2102,-0.0219,0.1883,0.14794,31.95,-401.978276,-401.969669,-401.968725,-402.011527,9
30404,CN=c1ccocc1N,1.4973,84.04,-0.1917,-0.0207,0.171,0.137308,31.63,-418.029671,-418.02138,-418.020436,-418.062392,9
30405,CN=c1ccocc1O,2.7919,79.46,-0.2039,-0.0231,0.1808,0.124505,30.636,-437.895764,-437.887579,-437.886635,-437.928586,9
30406,CN=C1N=CNC=C1C,5.0958,87.26,-0.1965,-0.0098,0.1867,0.148727,32.369,-398.171408,-398.162552,-398.161608,-398.205337,9
30407,CN=C1N=CNC=C1N,4.9255,84.91,-0.1804,-0.0026,0.1778,0.138061,32.023,-414.224476,-414.215905,-414.214961,-414.258188,9
30408,CN=C1N=CNC=C1O,6.4059,80.34,-0.1912,-0.006,0.1852,0.125072,31.139,-434.089429,-434.08085,-434.079906,-434.124519,9
30409,Cc1cocnc1=NC,2.1975,81.89,-0.2239,-0.0244,0.1995,0.136246,30.984,-418.040186,-418.031656,-418.030712,-418.073619,9
30410,CN=c1c(cocn1)N,2.1443,80.0,-0.202,-0.0224,0.1796,0.125622,30.699,-434.091759,-434.083533,-434.082588,-434.12467,9
30411,CN=C1NC(=N)OC=C1,3.3686,80.5,-0.2316,-0.0337,0.198,0.125577,30.183,-434.100899,-434.092622,-434.091678,-434.134552,9
30412,CN=C1NC(=O)NC=C1,2.1261,78.0,-0.2208,-0.0239,0.1969,0.126572,30.067,-434.141067,-434.133033,-434.132089,-434.17378,9
30413,CN=C1NC(=O)NC=N1,3.0603,74.65,-0.2365,-0.0402,0.1963,0.115033,28.893,-450.202283,-450.194307,-450.193363,-450.235302,9
30414,CN=c1ccoc(=O)[nH]1,1.7613,73.34,-0.246,-0.0372,0.2087,0.113702,28.865,-454.006911,-453.999027,-453.998083,-454.039706,9
30415,CN=C1NC(=O)OC=N1,2.097,70.19,-0.2582,-0.0536,0.2046,0.102207,27.777,-470.070322,-470.06255,-470.061606,-470.103197,9
30416,CN=c1cc[nH]c(=O)o1,3.7144,74.54,-0.2327,-0.0382,0.1946,0.1132,29.29,-454.01038,-454.002146,-454.001202,-454.044792,9
30417,CN=C1OC(=O)NC=N1,3.0772,70.69,-0.2573,-0.0522,0.2051,0.101504,28.139,-470.066031,-470.057966,-470.057022,-470.100202,9
30418,CN=C1OC(=O)OC=C1,2.9169,70.52,-0.2587,-0.0493,0.2094,0.100396,28.106,-473.875116,-473.867112,-473.866168,-473.908768,9
30419,CN=C1OC(=O)OC=N1,1.0866,66.13,-0.281,-0.0656,0.2154,0.088624,27.047,-489.932555,-489.924696,-489.923752,-489.966265,9
30420,Cc1c(oc(=NC)[nH]1)C,3.6539,83.46,-0.1777,0.0403,0.218,0.157449,35.578,-419.245326,-419.23516,-419.234216,-419.28079,9
30421,Cc1c(oc(=NC)[nH]1)N,2.8571,79.52,-0.1785,0.0399,0.2184,0.14662,35.182,-435.29186,-435.281874,-435.28093,-435.327209,9
30422,Cc1c([nH]c(=NC)o1)N,4.1035,79.71,-0.1742,0.0503,0.2245,0.146944,34.906,-435.288518,-435.278736,-435.277792,-435.323565,9
30423,CN=c1[nH]c(c(o1)N)N,3.3966,75.85,-0.1739,0.0529,0.2268,0.136492,34.264,-451.336435,-451.32702,-451.326075,-451.371005,9
30424,CN=c1[nH]c(c(o1)O)N,3.2413,71.64,-0.1746,0.0494,0.224,0.123599,33.553,-471.208473,-471.199115,-471.19817,-471.242787,9
30425,Cc1c([nH]c(=NC)o1)O,2.7647,75.55,-0.1839,0.0406,0.2246,0.134257,33.977,-455.163723,-455.15419,-455.153246,-455.198184,9
30426,Cc1c(oc(=NC)o1)C,3.7975,79.06,-0.2014,0.0302,0.2316,0.145367,33.824,-439.119324,-439.109604,-439.108659,-439.155084,9
30427,Cc1c(oc(=NC)o1)N,3.5708,75.23,-0.203,0.0292,0.2321,0.134494,33.461,-455.165083,-455.155553,-455.154609,-455.200493,9
30428,Cc1c(oc(=NC)o1)O,3.1861,71.43,-0.2,0.0399,0.24,0.121764,32.672,-475.039554,-475.030139,-475.029195,-475.074584,9
30429,CN=c1oc(c(o1)N)N,3.7172,71.76,-0.1888,0.0474,0.2362,0.123986,32.96,-471.210012,-471.200802,-471.199858,-471.244868,9
30430,CN=c1oc(c(o1)O)N,2.0922,67.53,-0.1992,0.0449,0.2441,0.11068,32.485,-491.083488,-491.074097,-491.073153,-491.119153,9
30431,Cc1cn(c(=NC)o1)C,3.1783,83.52,-0.1762,0.0355,0.2117,0.157572,34.687,-419.235716,-419.22553,-419.224586,-419.272898,9
30432,CN=c1n(cc(o1)N)C,3.8736,79.76,-0.1641,0.0526,0.2167,0.146543,34.636,-435.279092,-435.269012,-435.268068,-435.315407,9
30433,CN=c1n(cc(o1)O)C,1.869,74.92,-0.1731,0.0506,0.2237,0.133798,33.765,-455.156368,-455.146372,-455.145428,-455.192658,9
30434,CN=C1NC(C)=NC=N1,3.111,82.16,-0.2188,-0.0503,0.1685,0.137178,30.91,-414.2404,-414.231638,-414.230693,-414.274683,9
30435,CN=C1NC(O)=CN=C1,2.8825,81.45,-0.1933,-0.0418,0.1515,0.125361,30.691,-434.094624,-434.086416,-434.085472,-434.127437,9
30436,CN=c1ccnc([nH]1)O,1.4155,78.8,-0.2053,-0.027,0.1783,0.126498,29.846,-434.122886,-434.114898,-434.113953,-434.155604,9
30437,CN=C1NC(O)=NC=N1,2.783,74.49,-0.2221,-0.039,0.1831,0.114895,28.75,-450.182429,-450.174543,-450.173599,-450.215279,9
30438,CN=C1OC(C)=CC=C1,3.1238,87.91,-0.2008,-0.038,0.1628,0.147214,32.224,-401.991072,-401.982298,-401.981354,-402.024688,9
30439,CN=C1OC(C)=CC=N1,3.8404,84.4,-0.2169,-0.0587,0.1581,0.135438,31.256,-418.041809,-418.033068,-418.032124,-418.075803,9
30440,CN=C1OC(C)=CN=C1,1.3997,85.03,-0.2173,-0.0662,0.1511,0.135243,31.389,-418.028251,-418.019442,-418.018498,-418.062466,9
30441,CN=C1OC(C)=NC=C1,1.6357,82.31,-0.2235,-0.0473,0.1762,0.135441,31.273,-418.05131,-418.042518,-418.041574,-418.08551,9
30442,CN=C1OC(C)=NC=N1,1.8743,78.18,-0.2422,-0.0681,0.1741,0.123959,30.178,-434.105559,-434.09693,-434.095986,-434.139557,9
30443,CN=c1cccc(o1)N,4.2068,85.93,-0.1839,-0.0221,0.1618,0.136306,32.23,-418.045024,-418.036438,-418.035494,-418.078259,9
30444,CN=C1OC(N)=CC=N1,5.0684,82.29,-0.2009,-0.0358,0.1651,0.124572,31.39,-434.101889,-434.093281,-434.092337,-434.135478,9
30445,CN=C1OC(N)=CN=C1,4.4765,82.29,-0.1987,-0.0453,0.1534,0.124409,31.252,-434.087652,-434.079148,-434.078204,-434.121017,9
30446,CN=c1ccnc(o1)N,3.1976,79.88,-0.2067,-0.0276,0.1791,0.124975,31.1,-434.112524,-434.104034,-434.10309,-434.145952,9
30447,CN=C1OC(N)=NC=N1,3.6107,75.79,-0.2269,-0.0413,0.1856,0.113382,30.095,-450.172678,-450.164135,-450.163191,-450.206364,9
30448,CN=C1OC(O)=CC=C1,1.986,80.65,-0.1967,-0.0315,0.1652,0.124037,30.758,-437.923466,-437.915189,-437.914245,-437.956521,9
30449,CN=C1OC(O)=CC=N1,2.4641,76.9,-0.2161,-0.0495,0.1666,0.112628,29.445,-453.978756,-453.970653,-453.969708,-454.01195,9
30450,CN=C1OC(O)=CN=C1,3.1711,76.86,-0.2128,-0.0552,0.1576,0.112031,29.866,-453.964778,-453.956537,-453.955593,-453.99806,9
30451,CN=C1OC(O)=NC=C1,1.8327,74.93,-0.2217,-0.0389,0.1828,0.113161,29.072,-453.989417,-453.981375,-453.980431,-454.022867,9
30452,CN=C1OC(O)=NC=N1,2.5536,70.78,-0.244,-0.058,0.186,0.101819,27.833,-470.046089,-470.0383,-470.037356,-470.078996,9
30453,Cc1coc(=NC)n1C,3.439,82.0,-0.1775,0.0383,0.2158,0.157615,34.695,-419.233496,-419.223314,-419.22237,-419.270805,9
30454,CN=c1n(c(co1)N)C,4.165,78.4,-0.1717,0.0511,0.2228,0.146908,34.458,-435.277574,-435.267667,-435.266723,-435.313272,9
30455,CN=c1n(c(co1)O)C,3.7777,74.0,-0.1765,0.0437,0.2202,0.134179,33.691,-455.154067,-455.144182,-455.143238,-455.190394,9
30456,CN=C1NC=C(O)C=N1,3.2577,81.4,-0.1839,-0.0524,0.1315,0.124583,31.293,-434.090892,-434.082085,-434.08114,-434.125158,9
30457,CN=c1cnc(c[nH]1)O,1.0792,82.56,-0.1825,-0.0595,0.123,0.125243,30.845,-434.091767,-434.083489,-434.082545,-434.124705,9
30458,CN=C1OC=C(C)C=C1,3.083,88.42,-0.2017,-0.04,0.1617,0.1473,32.25,-401.985182,-401.976373,-401.975429,-402.018861,9
30459,CN=C1OC=C(C)C=N1,4.6269,83.69,-0.2205,-0.0603,0.1601,0.135234,31.384,-418.03332,-418.024549,-418.023605,-418.067343,9
30460,CN=C1OC=C(C)N=C1,2.3944,84.24,-0.2184,-0.0615,0.1569,0.135341,31.347,-418.030912,-418.022194,-418.02125,-418.064739,9
30461,CN=C1OC=C(N)C=C1,3.8405,85.11,-0.1877,-0.0389,0.1488,0.136413,32.055,-418.028974,-418.020362,-418.019418,-418.062264,9
30462,CN=C1OC=C(N)C=N1,5.3411,80.67,-0.2038,-0.0592,0.1446,0.124286,31.211,-434.076346,-434.067772,-434.066827,-434.109944,9
30463,CN=C1OC=C(N)N=C1,2.9357,81.55,-0.1952,-0.0612,0.134,0.124457,31.227,-434.078621,-434.070078,-434.069134,-434.112048,9
30464,CN=C1OC=C(O)C=C1,3.128,80.14,-0.1964,-0.0439,0.1525,0.123808,31.055,-437.906195,-437.897822,-437.896878,-437.939297,9
30465,CN=C1OC=C(O)N=C1,0.9284,76.96,-0.2077,-0.0707,0.137,0.112143,29.901,-453.959215,-453.951015,-453.950071,-453.992346,9
30466,CN=c1[nH]c(co1)C#C,2.5037,82.09,-0.1934,-0.022,0.1714,0.110949,31.962,-416.792073,-416.783037,-416.782093,-416.82659,9
30467,CN=c1[nH]cc([nH]1)C#N,4.1528,80.99,-0.1959,-0.0326,0.1633,0.113127,31.222,-413.024426,-413.015527,-413.014582,-413.058395,9
30468,CN=c1[nH]cc(o1)C#C,2.791,83.45,-0.1918,-0.0188,0.173,0.111056,31.809,-416.793835,-416.784864,-416.78392,-416.82868,9
30469,CN=c1[nH]cc(o1)C#N,4.2691,77.03,-0.2158,-0.0424,0.1734,0.10106,29.479,-432.895697,-432.887216,-432.886272,-432.929972,9
30470,CN=c1occ(o1)C#C,2.9824,78.19,-0.217,-0.0329,0.1841,0.098922,30.088,-436.661626,-436.653137,-436.652193,-436.695454,9
30471,CN=c1occ(o1)C#N,4.1031,71.68,-0.2429,-0.0587,0.1841,0.088643,27.982,-452.760892,-452.752783,-452.751838,-452.794428,9
30472,CN=c1[nH]cc(o1)C=O,4.7734,78.41,-0.2113,-0.0559,0.1553,0.111867,30.0,-453.974738,-453.966052,-453.965108,-454.010682,9
30473,CN=c1occ(o1)C=O,4.7374,72.37,-0.2373,-0.073,0.1643,0.099363,28.637,-473.839334,-473.831012,-473.830068,-473.8732,9
30474,CN=C1OC=C2CCN12,3.4849,78.91,-0.1866,0.0243,0.2109,0.136721,29.645,-417.983914,-417.975803,-417.974859,-418.017084,9
30475,CN=C1NC(=N)C=CO1,3.2441,79.89,-0.2302,-0.0331,0.1971,0.125716,30.136,-434.100659,-434.092293,-434.091349,-434.134772,9
30476,CN=C1NC(=N)N=CO1,2.7203,75.35,-0.2422,-0.0457,0.1964,0.114174,28.997,-450.163376,-450.155184,-450.15424,-450.197198,9
30477,CN=c1[nH]c(=O)cco1,3.223,73.67,-0.2418,-0.0436,0.1982,0.113445,29.115,-454.002177,-453.993991,-453.993047,-454.036113,9
30478,CN=c1[nH]c(=O)nco1,3.873,69.07,-0.2608,-0.0569,0.2038,0.101891,27.961,-470.062162,-470.054156,-470.053212,-470.095771,9
30479,CN=c1[nH]ccc(=O)[nH]1,5.1788,77.8,-0.2236,-0.032,0.1916,0.126282,30.286,-434.134332,-434.12613,-434.125186,-434.167319,9
30480,CN=c1[nH]ccc(=O)o1,4.422,74.78,-0.2305,-0.0458,0.1847,0.113198,29.41,-454.006452,-453.998182,-453.997238,-454.040537,9
30481,CN=c1[nH]cnc(=O)[nH]1,5.8911,72.87,-0.2465,-0.0446,0.2019,0.114717,28.997,-450.192388,-450.184306,-450.183362,-450.225653,9
30482,CN=c1[nH]cnc(=O)o1,4.886,69.7,-0.2598,-0.0586,0.2011,0.101705,28.088,-470.064604,-470.05655,-470.055606,-470.098402,9
30483,CN=c1occc(=O)o1,4.9103,69.71,-0.2611,-0.0606,0.2006,0.100106,28.328,-473.866504,-473.858344,-473.857399,-473.900748,9
30484,CN=c1ocnc(=O)o1,5.017,65.02,-0.285,-0.0749,0.2101,0.088552,27.152,-489.925331,-489.917371,-489.916427,-489.9592,9
30485,C[NH+]=C1[N-]C=CC(N)=N1,2.0534,82.06,-0.2021,-0.0003,0.2018,0.138683,31.789,-414.265938,-414.257347,-414.256403,-414.2994,9
30486,CN=C1NC=NC(C)=C1,2.2774,87.36,-0.2056,-0.0285,0.1772,0.148757,31.987,-398.177923,-398.169285,-398.168341,-398.211165,9
30487,CN=C1NC=NC(C)=N1,2.0918,82.13,-0.2192,-0.0468,0.1724,0.137184,30.958,-414.239702,-414.231063,-414.230119,-414.273448,9
30488,CN=C1NC=NC(O)=C1,3.8386,79.5,-0.2003,-0.0296,0.1707,0.126141,30.11,-434.114658,-434.106681,-434.105736,-434.14715,9
30489,CN=C1NC=NC(O)=N1,3.6946,74.09,-0.2201,-0.0432,0.1769,0.11512,28.66,-450.181533,-450.173666,-450.172722,-450.21446100000003,9
30490,Cc1ccoc(=NC)c1,3.0897,88.3,-0.2022,-0.0359,0.1663,0.14721,32.275,-401.987286,-401.978468,-401.977524,-402.020985,9
30491,CN=C1OC=CC(C)=N1,4.336,83.48,-0.222,-0.0543,0.1676,0.135022,31.505,-418.039218,-418.030435,-418.02949,-418.073222,9
30492,CN=C1OC=CC(N)=C1,4.3159,85.57,-0.1874,-0.0228,0.1646,0.136494,32.224,-418.040585,-418.031987,-418.031043,-418.073888,9
30493,CN=C1OC=CC(N)=N1,5.2586,80.42,-0.208,-0.0346,0.1734,0.124616,31.418,-434.103187,-434.094636,-434.093692,-434.136588,9
30494,CN=C1OC=CC(O)=C1,4.4743,80.28,-0.1983,-0.033,0.1653,0.123884,31.031,-437.915278,-437.906858,-437.905914,-437.948577,9
30495,CN=C1OC=CC(O)=N1,3.2628,74.85,-0.2233,-0.0476,0.1757,0.112866,29.275,-453.983424,-453.975382,-453.974438,-454.016665,9
30496,CN=C1OC=NC(C)=C1,1.1273,83.39,-0.2234,-0.046,0.1774,0.135591,31.214,-418.047949,-418.039218,-418.038274,-418.081928,9
30497,CN=C1OC=NC(C)=N1,2.6469,78.24,-0.2457,-0.0641,0.1816,0.123457,30.435,-434.102258,-434.093557,-434.092613,-434.136586,9
30498,CN=C1OC=NC(N)=C1,2.66,81.13,-0.1997,-0.0326,0.1672,0.124984,31.153,-434.105801,-434.097298,-434.096353,-434.139317,9
30499,CN=C1OC=NC(N)=N1,3.4512,75.44,-0.223,-0.0426,0.1805,0.112793,30.5,-450.170504,-450.161679,-450.160735,-450.205476,9
30500,CN=C1OC=NC(O)=C1,2.6708,75.67,-0.2156,-0.0452,0.1704,0.11279,29.446,-453.9841,-453.975906,-453.974962,-454.018144,9
30501,CN=C1OC=NC(O)=N1,4.2889,70.13,-0.2434,-0.0604,0.183,0.101186,28.334,-470.042596,-470.034572,-470.033628,-470.076467,9
30502,CN=c1[nH]ccn1C=O,4.8911,77.27,-0.1963,-0.0223,0.174,0.124185,31.086,-434.110688,-434.101781,-434.100837,-434.144924,9
30503,CN=c1n(cco1)C=O,2.9158,73.35,-0.2171,-0.0297,0.1874,0.112187,29.312,-453.982958,-453.974517,-453.973573,-454.017682,9
30504,CN=C1NC=CN=C1O,1.7207,80.7,-0.1877,-0.0333,0.1543,0.125964,30.363,-434.101349,-434.093236,-434.092292,-434.134236,9
30505,Cc1cnc[nH]c1=NC,2.247,85.81,-0.2068,-0.0293,0.1775,0.149211,31.748,-398.1765,-398.167988,-398.167043,-398.20946,9
30506,CN=c1c(cnc[nH]1)O,1.7966,79.33,-0.1991,-0.0229,0.1762,0.125871,30.355,-434.097052,-434.089014,-434.08807,-434.129504,9
30507,CN=C1OC=CC=C1C,2.3529,87.0,-0.2024,-0.0368,0.1656,0.147429,32.141,-401.987624,-401.978884,-401.977939,-402.021168,9
30508,CN=C1OC=CC=C1N,1.8156,85.15,-0.1822,-0.0228,0.1594,0.136853,31.91,-418.041711,-418.033279,-418.032335,-418.074712,9
30509,CN=C1OC=CC=C1O,3.292,80.23,-0.1952,-0.0306,0.1646,0.124135,30.73,-437.908814,-437.900535,-437.89959,-437.94193,9
30510,CN=C1OC=CN=C1C,1.7531,82.61,-0.2203,-0.0562,0.1641,0.135417,31.29,-418.034095,-418.025424,-418.02448,-418.067823,9
30511,CN=C1OC=CN=C1N,0.4701,79.77,-0.1987,-0.0346,0.1641,0.124869,31.242,-434.098948,-434.090368,-434.089424,-434.132452,9
30512,CN=C1OC=CN=C1O,2.045,75.31,-0.2153,-0.048,0.1674,0.112886,29.268,-453.969375,-453.961328,-453.960384,-454.002645,9
30513,Cc1cncoc1=NC,0.3727,81.65,-0.2249,-0.0474,0.1775,0.135948,31.045,-418.046012,-418.037339,-418.036395,-418.079889,9
30514,CN=c1c(cnco1)N,1.1057,80.14,-0.1996,-0.0334,0.1663,0.125229,30.869,-434.098855,-434.090482,-434.089538,-434.132158,9
30515,CN=C1OC=NC=C1O,1.1432,75.19,-0.2162,-0.0418,0.1744,0.11256,29.619,-453.966334,-453.958109,-453.957164,-453.999984,9
30516,CN=c1c(=O)[nH]cc[nH]1,5.7777,78.91,-0.1974,-0.0214,0.176,0.125732,30.778,-434.111663,-434.103455,-434.102511,-434.144436,9
30517,CN=C1NC=COC1=N,3.0101,79.44,-0.1972,-0.0324,0.1648,0.124942,30.812,-434.078105,-434.069729,-434.068785,-434.111952,9
30518,CN=c1c(=O)occ[nH]1,3.8715,74.81,-0.2082,-0.0478,0.1604,0.112731,29.865,-453.979684,-453.971457,-453.970512,-454.013161,9
30519,CN=C1OC=CNC1=N,4.8293,79.05,-0.2062,-0.0259,0.1803,0.124503,30.969,-434.074133,-434.065548,-434.064604,-434.108421,9
30520,CN=c1c(=O)[nH]cco1,4.8747,73.77,-0.2193,-0.0388,0.1805,0.112705,29.678,-453.980408,-453.972103,-453.971159,-454.01446,9
30521,CN=C1OC=COC1=N,3.8027,73.93,-0.2319,-0.0433,0.1886,0.111943,29.467,-453.944996,-453.936652,-453.935708,-453.979533,9
30522,CN=c1c(=O)occo1,4.569,69.13,-0.2419,-0.0577,0.1841,0.099831,28.507,-473.845814,-473.837622,-473.836677,-473.880519,9
30523,Cc1c(ocn1)N=CN,4.4417,83.82,-0.1926,-0.0142,0.1784,0.124851,31.262,-434.116831,-434.108186,-434.107242,-434.150384,9
30524,c1nc(c(o1)N=CN)N,3.8832,82.26,-0.171,-0.0094,0.1616,0.114268,30.895,-450.164022,-450.155709,-450.154765,-450.19698,9
30525,NC=[NH+]C1=C([O-])C=CN1,6.5706,96.49,-0.1461,-0.0301,0.1159,0.125265,31.713,-434.059526,-434.051007,-434.050063,-434.092979,9
30526,NC=[NH+]C1=C([O-])C=CO1,6.2348,92.35,-0.1532,-0.0363,0.1168,0.112977,30.595,-453.934267,-453.925916,-453.924972,-453.967677,9
30527,c1nc(c(o1)N=CN)O,3.0299,77.61,-0.1815,-0.0136,0.1679,0.101746,29.775,-470.04016,-470.032078,-470.031134,-470.072985,9
30528,NC=[NH+]C1=C([O-])OC=C1,7.7687,90.89,-0.1508,-0.0351,0.1157,0.113161,30.637,-453.957598,-453.949355,-453.948411,-453.990653,9
30529,NC=[NH+]C1=C([O-])OC=N1,7.6939,85.89,-0.1599,-0.0401,0.1198,0.102126,29.36,-470.025774,-470.017743,-470.016799,-470.058705,9
30530,Cc1cc(oc1)N=CN,2.3189,89.32,-0.1799,-0.0049,0.1751,0.13608,32.572,-418.05341,-418.044537,-418.043593,-418.087122,9
30531,Cc1coc(n1)N=CN,4.0949,83.34,-0.1977,-0.0165,0.1812,0.124432,31.561,-434.117841,-434.108976,-434.108032,-434.151797,9
30532,c1c(coc1N=CN)N,2.4593,85.64,-0.1695,-0.0031,0.1664,0.125251,32.478,-434.097217,-434.088526,-434.087582,-434.130545,9
30533,c1c(nc(o1)N=CN)N,3.4315,80.07,-0.179,-0.0152,0.1638,0.113735,31.381,-450.16516,-450.156536,-450.155591,-450.198681,9
30534,c1c(nc(o1)N=CN)O,4.4816,75.51,-0.1899,-0.0213,0.1686,0.101326,30.151,-470.045309,-470.036901,-470.035956,-470.078824,9
30535,Cc1cnc(o1)N=CN,2.3813,83.89,-0.192,-0.0114,0.1805,0.124668,31.33,-434.121863,-434.11294,-434.111996,-434.156119,9
30536,Cc1ncc(o1)N=CN,4.5655,84.49,-0.192,-0.014,0.178,0.124718,31.289,-434.119975,-434.111298,-434.110354,-434.153629,9
30537,NC=[NH+]C1=CC=C([O-])O1,6.9444,99.18,-0.1665,-0.0602,0.1063,0.112311,30.644,-453.951698,-453.943177,-453.942233,-453.986962,9
30538,c1c(oc(n1)N)N=CN,4.0669,81.86,-0.1761,-0.0054,0.1707,0.114276,30.898,-450.170586,-450.162312,-450.161368,-450.203474,9
30539,NC=[NH+]C1=CN=C(O)[N-]1,9.4125,92.68,-0.1563,-0.0502,0.1061,0.114413,30.656,-450.130112,-450.121797,-450.120852,-450.163475,9
30540,c1c(oc(n1)N=CN)N,1.3661,81.46,-0.1729,-0.0069,0.166,0.113872,31.092,-450.165919,-450.157274,-450.15633,-450.199645,9
30541,c1cnc(cn1)N=CN,4.2401,85.49,-0.217,-0.0413,0.1757,0.114825,28.614,-413.049239,-413.041102,-413.040158,-413.083413,9
30542,c1cnc(nc1)N=CN,2.886,84.31,-0.2214,-0.0285,0.1928,0.115034,28.519,-413.054655,-413.046664,-413.04572,-413.088125,9
30543,c1cnc(cn1)N=CN,4.2401,85.49,-0.217,-0.0413,0.1757,0.114825,28.614,-413.049239,-413.041102,-413.040158,-413.083413,9
30544,c1ncnc(n1)N=CN,4.9715,78.78,-0.2449,-0.0468,0.1981,0.103862,27.232,-429.111485,-429.103712,-429.102768,-429.145323,9
30545,NC=[NH+]C1=C[N-]C(=N)O1,7.5528,102.08,-0.1663,-0.0642,0.1021,0.113313,30.349,-450.104325,-450.095963,-450.095019,-450.137869,9
30546,NC=[NH+]C1=COC(=N)[N-]1,12.3179,96.76,-0.1326,-0.0514,0.0812,0.112569,31.855,-450.101956,-450.093352,-450.092408,-450.135292,9
30547,NC=NC1=COC(=N)O1,6.8945,73.76,-0.1966,-0.0172,0.1794,0.101336,29.417,-470.025037,-470.017058,-470.016113,-470.057871,9
30548,NC=[NH+]C1=COC(=O)[N-]1,13.7973,86.09,-0.1544,-0.056,0.0984,0.100762,30.563,-470.015495,-470.006928,-470.005984,-470.04969,9
30549,c1c(oc(=O)o1)N=CN,8.1052,68.11,-0.2132,-0.0225,0.1906,0.089482,28.195,-489.934535,-489.926754,-489.925809,-489.96726,9
30550,NC=[NH+]C1=COC([O-])=C1,14.1129,98.54,-0.133,-0.0621,0.0709,0.111447,32.179,-453.928728,-453.920178,-453.919233,-453.96192,9
30551,NC=[NH+]C1=COC([O-])=N1,14.7151,88.23,-0.1542,-0.0718,0.0825,0.100842,30.327,-470.004996,-469.996758,-469.995814,-470.038083,9
30552,NC=[NH+]C1=COC=C1[O-],4.6826,75.32,-0.1962,-0.0056,0.1905,0.113348,30.854,-453.966627,-453.958398,-453.957454,-453.999701,9
30553,CN=CNc1ccco1,1.9028,79.36,-0.2181,0.0162,0.2343,0.136066,31.158,-418.027835,-418.019132,-418.018188,-418.06258,9
30554,CN=CNc1cnco1,3.2309,75.1,-0.2313,0.0007,0.2321,0.124734,29.948,-434.087723,-434.079136,-434.078192,-434.12242,9
30555,CN=CNc1ncco1,1.1147,80.75,-0.2104,0.0001,0.2104,0.125117,29.948,-434.100874,-434.092478,-434.091534,-434.134642,9
30556,CN=COc1ccc[nH]1,1.834,81.37,-0.2006,0.0148,0.2154,0.13614,31.389,-418.031849,-418.023215,-418.022271,-418.065957,9
30557,CN=COc1ccco1,2.4496,77.47,-0.2167,0.0072,0.2239,0.123544,29.943,-437.900142,-437.891739,-437.890794,-437.934367,9
30558,CN=COc1cnc[nH]1,4.7013,76.87,-0.2075,-0.0049,0.2026,0.125576,29.333,-434.09514,-434.08707,-434.086126,-434.128364,9
30559,CN=COc1cnco1,2.5716,72.88,-0.2386,-0.0057,0.2329,0.112193,28.638,-453.957821,-453.949582,-453.948638,-453.992116,9
30560,CN=COc1[nH]ccn1,1.8213,77.17,-0.214,0.0103,0.2243,0.124917,30.059,-434.098404,-434.089937,-434.088993,-434.132667,9
30561,CN=COc1ncco1,1.7729,73.19,-0.234,-0.0052,0.2288,0.112415,28.61,-453.965949,-453.957738,-453.956793,-454.000124,9
30562,CN=CNc1c[nH]cn1,1.2849,81.58,-0.1877,0.0278,0.2155,0.138045,31.07,-414.229668,-414.221238,-414.220294,-414.263038,9
30563,CN=CNc1ccoc1,2.8901,80.97,-0.1952,0.0176,0.2128,0.136626,31.23,-418.030223,-418.021732,-418.020788,-418.063707,9
30564,CN=CNc1cocn1,1.3941,76.64,-0.2061,0.0045,0.2106,0.125475,29.756,-434.097773,-434.089564,-434.08862,-434.131038,9
30565,CN=COc1cc[nH]c1,4.3875,80.75,-0.2088,0.0257,0.2345,0.136186,31.41,-418.029262,-418.020638,-418.019694,-418.06337,9
30566,CN=COc1c[nH]cn1,4.4493,77.85,-0.2101,0.0182,0.2283,0.124954,29.996,-434.095227,-434.086753,-434.085808,-434.130463,9
30567,CN=COc1ccoc1,1.9946,76.43,-0.2257,0.0048,0.2305,0.12371,29.885,-437.894947,-437.886621,-437.885677,-437.928839,9
30568,CN=COc1cocn1,2.0708,73.47,-0.2297,-0.0099,0.2198,0.112353,28.664,-453.961194,-453.95292,-453.951976,-453.996718,9
30569,CCC#Cc1ccc[nH]1,1.7207,96.27,-0.1903,0.0096,0.1999,0.148797,32.523,-364.836374,-364.827415,-364.82647,-364.87162,9
30570,CCC#Cc1ccco1,0.7373,92.45,-0.2049,-0.0107,0.1942,0.1361,31.146,-384.702487,-384.693779,-384.692835,-384.737599,9
30571,CCC#Cc1cnc[nH]1,3.726,90.91,-0.2075,-0.0021,0.2054,0.13749,31.124,-380.894799,-380.88605,-380.885106,-380.93,9
30572,CCC#Cc1cnco1,2.4608,87.26,-0.2232,-0.024,0.1992,0.124834,29.835,-400.762398,-400.753877,-400.752933,-400.79746,9
30573,CCC#Cc1[nH]ccn1,3.5152,91.33,-0.2082,-0.005,0.2033,0.137353,31.171,-380.893101,-380.884379,-380.883435,-380.928118,9
30574,CCC#Cc1ncco1,1.4217,87.37,-0.2262,-0.0272,0.199,0.124674,29.897,-400.760173,-400.751667,-400.750723,-400.795072,9
30575,c1cc([nH]c1)C#CCO,2.0677,90.29,-0.198,-0.0039,0.1941,0.125107,31.225,-400.751525,-400.742798,-400.741854,-400.786272,9
30576,c1cc(oc1)C#CCO,1.3715,86.08,-0.2132,-0.0223,0.1909,0.112354,29.88,-420.616942,-420.608438,-420.607494,-420.651666,9
30577,c1c([nH]cn1)C#CCO,3.9188,84.5,-0.2157,-0.0151,0.2006,0.113768,29.842,-416.809503,-416.800968,-416.800024,-416.844286,9
30578,c1c(ocn1)C#CCO,2.8774,80.5,-0.2324,-0.0352,0.1972,0.101069,28.578,-436.676376,-436.668047,-436.667103,-436.711073,9
30579,c1cnc([nH]1)C#CCO,3.3906,84.68,-0.215,-0.0169,0.1982,0.113607,29.892,-416.807332,-416.798792,-416.797848,-416.84228,9
30580,c1coc(n1)C#CCO,1.8611,80.48,-0.2344,-0.0386,0.1958,0.100867,28.656,-436.673385,-436.665028,-436.664084,-436.708399,9
30581,CCC#Cc1cc[nH]c1,2.0812,93.31,-0.1945,0.0245,0.219,0.148754,32.662,-364.834106,-364.82513,-364.824186,-364.869345,9
30582,CCC#Cc1c[nH]cn1,3.4902,89.06,-0.2054,0.0138,0.2191,0.137285,31.279,-380.891836,-380.883084,-380.882139,-380.927043,9
30583,CCC#Cc1ccoc1,0.7789,88.2,-0.213,0.0009,0.2139,0.136198,31.231,-384.700307,-384.691594,-384.69065,-384.735336,9
30584,CCC#Cc1cocn1,1.5911,84.07,-0.2248,-0.0114,0.2134,0.124733,29.96,-400.759608,-400.751081,-400.750137,-400.794622,9
30585,c1c[nH]cc1C#CCO,2.2408,86.94,-0.2025,0.011,0.2135,0.12506,31.365,-400.749243,-400.740468,-400.739524,-400.784276,9
30586,c1c(nc[nH]1)C#CCO,3.217,82.41,-0.2134,0.0017,0.2151,0.11358,29.994,-416.806524,-416.797966,-416.797022,-416.841471,9
30587,c1cocc1C#CCO,1.557,81.47,-0.2212,-0.0099,0.2113,0.112446,29.969,-420.614777,-420.606228,-420.605284,-420.649951,9
30588,c1c(nco1)C#CCO,0.9023,76.77,-0.2278,-0.0144,0.2134,0.100963,28.714,-436.673461,-436.665067,-436.664122,-436.709164,9
30589,CCC(=O)c1ccc[nH]1,1.8135,83.5,-0.2225,-0.0347,0.1878,0.148605,31.648,-402.022885,-402.014227,-402.013283,-402.057195,9
30590,CCC(=O)c1ccco1,2.9896,79.13,-0.2397,-0.0485,0.1912,0.135545,30.668,-421.884208,-421.875665,-421.874721,-421.918387,9
30591,CCC(=O)c1cnc[nH]1,0.4301,77.87,-0.2439,-0.0467,0.1972,0.137234,30.346,-418.079423,-418.070929,-418.069984,-418.113696,9
30592,CCC(=O)c1cnco1,2.7886,73.8,-0.2595,-0.0615,0.198,0.124168,29.433,-437.941785,-437.933402,-437.932458,-437.975882,9
30593,CCC(=O)c1[nH]ccn1,2.0778,78.88,-0.239,-0.0482,0.1908,0.137015,30.469,-418.080529,-418.07204,-418.071096,-418.114733,9
30594,CCC(=O)c1ncco1,2.4534,74.28,-0.2591,-0.0643,0.1948,0.124013,29.52,-437.939781,-437.931389,-437.930444,-437.973973,9
30595,CNC(=N)c1cnco1,2.5743,75.06,-0.2261,-0.0346,0.1915,0.125657,30.168,-434.101981,-434.093375,-434.092431,-434.136432,9
30596,CNC(=N)c1ncco1,2.5573,75.18,-0.2231,-0.0354,0.1877,0.125703,30.133,-434.105913,-434.097309,-434.096365,-434.140233,9
30597,CNC(=O)c1ccc[nH]1,4.4891,80.04,-0.2172,-0.0118,0.2054,0.137871,31.229,-418.0775,-418.068875,-418.067931,-418.11145,9
30598,CNC(=O)c1ccco1,3.3588,76.11,-0.2343,-0.0264,0.2079,0.125198,30.01,-437.949539,-437.941104,-437.94016,-437.983412,9
30599,CNC(=O)c1cnc[nH]1,5.5655,74.83,-0.2366,-0.0226,0.214,0.126474,29.932,-434.134261,-434.125797,-434.124852,-434.168237,9
30600,CNC(=O)c1cnco1,3.945,71.16,-0.2568,-0.0397,0.2171,0.113832,28.765,-454.007439,-453.999161,-453.998216,-454.041304,9
30601,CNC(=O)c1[nH]ccn1,1.0758,75.76,-0.2329,-0.0204,0.2126,0.12688,29.614,-434.148908,-434.140606,-434.139661,-434.182495,9
30602,CNC(=O)c1ncco1,2.7836,71.34,-0.2517,-0.0411,0.2106,0.11383,28.681,-454.007324,-453.999091,-453.998147,-454.041118,9
30603,COC(=O)c1ccc[nH]1,3.3049,76.64,-0.2223,-0.0212,0.2012,0.125618,29.778,-437.961591,-437.953316,-437.952372,-437.995032,9
30604,COC(=O)c1ccco1,1.7926,72.35,-0.2399,-0.0376,0.2023,0.112845,28.516,-457.823193,-457.815113,-457.814169,-457.856603,9
30605,COC(=O)c1cnc[nH]1,4.4446,71.27,-0.243,-0.0332,0.2098,0.114262,28.443,-454.017893,-454.009803,-454.008859,-454.051284,9
30606,COC(=O)c1cnco1,2.3362,67.15,-0.2635,-0.0509,0.2127,0.101495,27.272,-473.881035,-473.87311,-473.872166,-473.914431,9
30607,COC(=O)c1[nH]ccn1,1.7791,72.12,-0.2384,-0.0351,0.2033,0.114189,28.382,-454.017042,-454.008991,-454.008047,-454.050381,9
30608,COC(=O)c1ncco1,1.1735,67.57,-0.2608,-0.0537,0.2071,0.101222,27.39,-473.876736,-473.868777,-473.867833,-473.910256,9
30609,c1cc([nH]c1)C(=O)CO,2.9151,76.22,-0.2241,-0.0363,0.1878,0.124964,30.402,-437.935817,-437.927397,-437.926452,-437.969618,9
30610,c1cc(oc1)C(=O)CO,4.2296,71.95,-0.2416,-0.0504,0.1912,0.111993,29.388,-457.797246,-457.788996,-457.788052,-457.830846,9
30611,c1c([nH]cn1)C(=O)CO,0.9591,70.74,-0.2452,-0.0485,0.1968,0.113565,29.103,-453.992233,-453.983969,-453.983025,-454.02604,9
30612,c1c(ocn1)C(=O)CO,4.1126,66.81,-0.2611,-0.0635,0.1976,0.100574,28.163,-473.854628,-473.846531,-473.845587,-473.888191,9
30613,c1cnc([nH]1)C(=O)CO,2.3677,71.71,-0.2407,-0.05,0.1908,0.113481,29.199,-453.994223,-453.986017,-453.985073,-454.027736,9
30614,c1coc(n1)C(=O)CO,3.6398,67.26,-0.2608,-0.0666,0.1942,0.100459,28.25,-473.853117,-473.845004,-473.84406,-473.886713,9
30615,CCC(=O)c1cc[nH]c1,5.0096,81.03,-0.2237,-0.0201,0.2036,0.148367,32.026,-402.015621,-402.006855,-402.005911,-402.049954,9
30616,CCC(=O)c1c[nH]cn1,4.5593,76.88,-0.2353,-0.0275,0.2078,0.136858,30.697,-418.076432,-418.067883,-418.066939,-418.110588,9
30617,CCC(=O)c1ccoc1,2.345,75.96,-0.2424,-0.0393,0.2031,0.135675,30.715,-421.880335,-421.871772,-421.870828,-421.914628,9
30618,CCC(=O)c1cocn1,2.2137,71.91,-0.251,-0.0471,0.2038,0.124127,29.524,-437.941527,-437.933152,-437.932207,-437.975598,9
30619,CNC(=N)c1cocn1,2.5955,73.57,-0.215,-0.0213,0.1937,0.125571,30.212,-434.103482,-434.094782,-434.093837,-434.139053,9
30620,CNC(=O)c1cc[nH]c1,5.2017,78.11,-0.2182,0.0047,0.223,0.137619,31.562,-418.078206,-418.069392,-418.068448,-418.112801,9
30621,CNC(=O)c1c[nH]cn1,4.1484,74.41,-0.2346,0.0005,0.2351,0.126758,29.803,-434.144927,-434.136585,-434.135641,-434.178574,9
30622,CNC(=O)c1ccoc1,3.0238,73.19,-0.2366,-0.016,0.2206,0.125042,30.175,-437.943547,-437.934982,-437.934038,-437.977963,9
30623,CNC(=O)c1cocn1,2.6102,69.71,-0.2485,-0.0233,0.2252,0.114054,28.618,-454.010288,-454.002117,-454.001172,-454.043923,9
30624,COC(=O)c1cc[nH]c1,4.0163,74.32,-0.2219,-0.0057,0.2162,0.125616,29.887,-437.959231,-437.95093,-437.949986,-437.992736,9
30625,COC(=O)c1c[nH]cn1,3.5474,70.22,-0.2402,-0.0143,0.2259,0.114113,28.543,-454.014868,-454.006784,-454.005839,-454.048282,9
30626,COC(=O)c1ccoc1,1.4754,69.36,-0.2409,-0.0263,0.2146,0.112924,28.588,-457.823417,-457.815314,-457.814369,-457.856907,9
30627,COC(=O)c1cocn1,0.9579,65.37,-0.2629,-0.0358,0.2271,0.101424,27.353,-473.880292,-473.872375,-473.871431,-473.913708,9
30628,c1c[nH]cc1C(=O)CO,6.233,73.83,-0.2254,-0.0218,0.2035,0.124765,30.762,-437.928476,-437.919965,-437.91902,-437.962378,9
30629,c1c(nc[nH]1)C(=O)CO,5.1796,69.78,-0.2363,-0.0289,0.2074,0.113405,29.389,-453.990397,-453.982167,-453.981223,-454.023903,9
30630,c1cocc1C(=O)CO,3.6699,68.9,-0.244,-0.0414,0.2026,0.112046,29.454,-457.793056,-457.78474,-457.783796,-457.82696,9
30631,c1c(nco1)C(=O)CO,3.3674,65.04,-0.2522,-0.0488,0.2034,0.100637,28.216,-473.855186,-473.847132,-473.846188,-473.888639,9
30632,CCC(=O)n1cccc1,2.3619,80.91,-0.2222,-0.0296,0.1926,0.148344,31.399,-402.019146,-402.01066,-402.009716,-402.052801,9
30633,CCC(=O)n1ccnc1,2.1346,75.64,-0.2425,-0.0446,0.1979,0.136905,30.15,-418.075604,-418.067248,-418.066303,-418.109317,9
30634,CNC(=O)n1cccc1,3.2548,77.9,-0.2177,-0.0049,0.2128,0.137423,30.938,-418.078303,-418.069699,-418.068755,-418.112555,9
30635,CNC(=O)n1ccnc1,3.3849,72.76,-0.2368,-0.0187,0.2181,0.126055,29.666,-434.135264,-434.12681,-434.125866,-434.169527,9
30636,COC(=O)n1cccc1,1.9079,74.04,-0.2206,-0.0135,0.207,0.125331,29.348,-437.957047,-437.948896,-437.947952,-437.990381,9
30637,COC(=O)n1ccnc1,2.7729,68.93,-0.2412,-0.0284,0.2128,0.113935,28.087,-454.013383,-454.005379,-454.004435,-454.046724,9
30638,c1ccn(c1)C(=O)CO,3.6909,73.76,-0.225,-0.0316,0.1934,0.12463,30.2,-437.931059,-437.922792,-437.921847,-437.964403,9
30639,c1cn(cn1)C(=O)CO,2.7264,68.61,-0.2452,-0.0469,0.1983,0.113156,28.954,-453.987279,-453.979132,-453.978188,-454.020694,9
30640,CC(CO)C1=CC=CN1,1.9225,82.01,-0.1963,0.0466,0.2429,0.17157,34.771,-403.183641,-403.174253,-403.173309,-403.218608,9
30641,CC(CO)C1=CC=CO1,1.1735,78.26,-0.2148,0.0214,0.2362,0.159069,33.38,-423.054173,-423.04504,-423.044096,-423.088636,9
30642,CC(CO)C1=CN=CN1,4.7424,77.49,-0.2088,0.0412,0.2501,0.16102,32.849,-419.247563,-419.23877,-419.237826,-419.28122,9
30643,CC(CO)C1=CN=CO1,2.221,73.84,-0.2377,0.005,0.2427,0.147786,32.067,-439.114747,-439.105778,-439.104833,-439.149186,9
30644,CC(CO)C1=NC=CN1,2.6182,77.64,-0.2162,0.0343,0.2505,0.160657,33.216,-419.246272,-419.237291,-419.236347,-419.280887,9
30645,CC(CO)C1=NC=CO1,2.0174,73.52,-0.2398,0.0047,0.2445,0.147726,32.173,-439.116309,-439.107338,-439.106394,-439.151363,9
30646,CCC(C)C1=CC=CN1,1.8515,89.36,-0.1931,0.0498,0.2429,0.195087,36.007,-367.260979,-367.25142,-367.250476,-367.296036,9
30647,CCC(C)C1=CC=CO1,0.4187,85.62,-0.2115,0.0249,0.2364,0.182481,34.639,-387.132109,-387.122756,-387.121812,-387.166893,9
30648,CCC(C)C1=CN=CN1,3.8084,84.74,-0.2135,0.0354,0.2489,0.183994,34.519,-383.320426,-383.311136,-383.310192,-383.355064,9
30649,CCC(C)C1=CN=CO1,2.1673,81.15,-0.2342,0.0084,0.2427,0.171334,33.275,-403.192818,-403.183677,-403.182733,-403.227429,9
30650,CCC(C)C1=NC=CN1,3.3273,85.01,-0.2132,0.0384,0.2516,0.183614,34.739,-383.323309,-383.313859,-383.312915,-383.359097,9
30651,CCC(C)C1=NC=CO1,1.3081,81.05,-0.235,0.0095,0.2445,0.171146,33.401,-403.194962,-403.185784,-403.18484,-403.229883,9
30652,CCC(O)C1=CC=CN1,0.7952,82.35,-0.2004,0.0382,0.2386,0.171895,34.435,-403.190149,-403.181015,-403.180071,-403.2244,9
30653,CCC(O)C1=CC=CO1,1.4966,78.38,-0.2223,0.013,0.2353,0.158999,33.354,-423.057427,-423.048366,-423.047422,-423.091863,9
30654,CCC(O)C1=CN=CN1,2.4506,77.63,-0.2215,0.0252,0.2467,0.160636,33.037,-419.24902,-419.240073,-419.239129,-419.283243,9
30655,CCC(O)C1=CN=CO1,1.7867,73.95,-0.2452,-0.0029,0.2423,0.14773,32.037,-439.117229,-439.108341,-439.107397,-439.151571,9
30656,CCC(O)C1=NC=CN1,2.3619,77.89,-0.2182,0.0299,0.2481,0.160448,33.152,-419.252142,-419.243204,-419.24226,-419.286274,9
30657,CCC(O)C1=NC=CO1,2.5089,74.1,-0.2466,-0.0025,0.2441,0.147612,32.075,-439.121144,-439.112262,-439.111318,-439.155587,9
30658,CCN(C)c1ccc[nH]1,1.8052,86.2,-0.1722,0.0553,0.2275,0.183369,35.326,-383.294678,-383.28525,-383.284306,-383.329421,9
30659,CCN(C)c1ccco1,1.4072,83.31,-0.1726,0.0416,0.2142,0.170898,34.078,-403.169008,-403.159761,-403.158817,-403.203576,9
30660,CCN(C)c1cnco1,3.2317,79.01,-0.1893,0.0236,0.213,0.159654,32.728,-419.229385,-419.220323,-419.219379,-419.263912,9
30661,CCN(C)c1[nH]ccn1,3.5807,82.4,-0.1765,0.0573,0.2338,0.171888,34.38,-399.361863,-399.352431,-399.351487,-399.396627,9
30662,CCN(C)c1ncco1,1.8126,79.11,-0.1904,0.0351,0.2255,0.159817,32.783,-419.237824,-419.2287,-419.227756,-419.272274,9
30663,CNC(C)C1=NC=CO1,0.6502,78.1,-0.2222,0.0078,0.23,0.159865,32.72,-419.229155,-419.220067,-419.219123,-419.264192,9
30664,COC(C)C1=CC=CN1,2.0588,83.02,-0.1942,0.0468,0.241,0.171215,34.214,-403.178741,-403.169458,-403.168514,-403.213508,9
30665,COC(C)C1=CC=CO1,0.9048,78.86,-0.2127,0.0226,0.2353,0.15836,33.043,-423.045264,-423.036104,-423.035159,-423.080096,9
30666,COC(C)C1=CN=CN1,4.0809,78.34,-0.2149,0.0334,0.2483,0.16,32.796,-419.237782,-419.228707,-419.227763,-419.272421,9
30667,COC(C)C1=CN=CO1,1.9724,74.07,-0.2398,0.0022,0.2419,0.147336,31.626,-439.107069,-439.098196,-439.097251,-439.141398,9
30668,COC(C)C1=NC=CN1,2.5693,77.76,-0.218,0.0315,0.2496,0.159918,32.919,-419.242019,-419.232959,-419.232014,-419.276395,9
30669,COC(C)C1=NC=CO1,2.215,74.28,-0.2436,-0.0029,0.2408,0.147139,31.75,-439.107521,-439.098568,-439.097624,-439.142565,9
30670,NC(CO)C1=NC=CO1,1.7839,70.33,-0.2384,0.0025,0.2409,0.137121,31.455,-455.15948,-455.150684,-455.14974,-455.194542,9
30671,OCC(O)C1=CC=CN1,2.5323,74.98,-0.2102,0.0263,0.2366,0.149002,32.592,-439.112929,-439.104277,-439.103333,-439.14694,9
30672,OCC(O)C1=CC=CO1,2.7089,71.25,-0.2296,0.0025,0.232,0.136308,31.382,-458.980973,-458.972503,-458.971559,-459.01478,9
30673,OCC(O)C1=CN=CN1,2.9515,70.37,-0.232,0.0131,0.2451,0.137685,31.22,-455.171216,-455.16274,-455.161796,-455.205264,9
30674,OCC(O)C1=CN=CO1,1.5467,66.9,-0.2508,-0.0133,0.2375,0.124954,30.124,-475.0401,-475.031787,-475.030843,-475.073851,9
30675,OCC(O)C1=NC=CN1,3.7994,70.62,-0.2312,0.0176,0.2489,0.137687,31.179,-455.176084,-455.167692,-455.166747,-455.20982,9
30676,OCC(O)C1=NC=CO1,3.0124,66.78,-0.2496,-0.0096,0.24,0.124896,30.141,-475.043943,-475.035654,-475.03471,-475.077654,9
30677,CC(CO)C1=CNC=C1,2.518,81.41,-0.2015,0.0491,0.2506,0.171574,34.855,-403.181798,-403.172439,-403.171494,-403.216547,9
30678,CC(CO)C1=CNC=N1,3.6861,77.34,-0.2194,0.0323,0.2517,0.160579,33.314,-419.245323,-419.236334,-419.23539,-419.279546,9
30679,CC(CO)C1=COC=C1,1.3894,76.98,-0.2206,0.0219,0.2425,0.159189,33.327,-423.049558,-423.040497,-423.039553,-423.083986,9
30680,CC(CO)C1=COC=N1,1.2609,72.95,-0.2407,0.003,0.2436,0.148081,31.961,-439.114037,-439.105272,-439.104327,-439.148122,9
30681,CCC(C)C1=CNC=C1,1.7589,88.79,-0.1989,0.0516,0.2504,0.195078,36.09,-367.258927,-367.249385,-367.248441,-367.293829,9
30682,CCC(C)C1=CNC=N1,3.2625,84.83,-0.2161,0.0367,0.2529,0.183843,34.666,-383.321984,-383.312707,-383.311763,-383.3565,9
30683,CCC(C)C1=COC=C1,0.879,84.29,-0.218,0.0247,0.2426,0.182726,34.545,-387.127047,-387.117812,-387.116868,-387.161629,9
30684,CCC(C)C1=COC=N1,1.143,80.32,-0.2384,0.0077,0.2461,0.171376,33.297,-403.191299,-403.182245,-403.181301,-403.225691,9
30685,CCC(O)C1=CNC=C1,2.6507,81.72,-0.2049,0.0442,0.2491,0.171659,34.725,-403.186614,-403.177382,-403.176438,-403.221122,9
30686,CCC(O)C1=CNC=N1,4.7792,77.78,-0.2267,0.0235,0.2502,0.160516,33.143,-419.250638,-419.241686,-419.240742,-419.285078,9
30687,CCC(O)C1=COC=C1,1.5066,77.2,-0.2237,0.0179,0.2415,0.159151,33.268,-423.053678,-423.044719,-423.043775,-423.087938,9
30688,CCC(O)C1=COC=N1,1.9913,73.37,-0.2491,-0.0044,0.2447,0.14793,31.898,-439.118201,-439.109429,-439.108485,-439.152453,9
30689,CCN(C)c1cc[nH]c1,1.2242,86.37,-0.1608,0.0543,0.2151,0.183244,35.721,-383.291945,-383.282419,-383.281475,-383.326429,9
30690,CCN(C)c1c[nH]cn1,2.6709,82.79,-0.1681,0.0402,0.2084,0.171963,34.336,-399.358897,-399.349545,-399.3486,-399.393319,9
30691,CCN(C)c1ccoc1,1.6836,82.0,-0.1785,0.0292,0.2077,0.170958,34.069,-403.160768,-403.151562,-403.150618,-403.195106,9
30692,CCN(C)c1cocn1,1.4526,78.35,-0.1864,0.0132,0.1996,0.159598,32.868,-419.228674,-419.219572,-419.218628,-419.263006,9
30693,COC(C)C1=CNC=C1,0.9469,82.29,-0.1983,0.0523,0.2507,0.170981,34.482,-403.175233,-403.165844,-403.1649,-403.210202,9
30694,COC(C)C1=CNC=N1,2.4101,78.21,-0.216,0.0366,0.2526,0.159704,33.083,-419.238056,-419.228914,-419.22797,-419.272686,9
30695,COC(C)C1=COC=C1,1.7507,77.83,-0.2176,0.0246,0.2422,0.158517,33.003,-423.04274,-423.033626,-423.032681,-423.077464,9
30696,COC(C)C1=COC=N1,0.9639,73.76,-0.2385,0.0069,0.2454,0.147196,31.747,-439.106562,-439.097639,-439.096695,-439.14105,9
30697,OCC(O)C1=CNC=C1,4.1705,74.46,-0.21,0.0381,0.2481,0.148697,33.072,-439.111765,-439.102928,-439.101984,-439.145889,9
30698,OCC(O)C1=CNC=N1,5.7289,70.38,-0.2297,0.0162,0.2459,0.137871,31.101,-455.175452,-455.167094,-455.16615,-455.209262,9
30699,OCC(O)C1=COC=C1,1.8252,69.81,-0.2324,0.0086,0.2411,0.136406,31.294,-458.976906,-458.968522,-458.967578,-459.010595,9
30700,OCC(O)C1=COC=N1,2.9479,66.12,-0.2481,-0.0128,0.2354,0.125214,29.913,-475.042053,-475.033871,-475.032927,-475.075689,9
30701,CC(CO)N1C=CC=C1,2.039,81.4,-0.2005,0.0478,0.2483,0.171392,34.303,-403.178033,-403.168774,-403.16783,-403.212685,9
30702,CC(CO)N1C=CN=C1,3.662,76.69,-0.2199,0.0337,0.2536,0.160246,32.873,-419.237268,-419.228207,-419.227263,-419.271934,9
30703,CCC(C)N1C=CC=C1,2.2306,88.68,-0.1978,0.0517,0.2495,0.194942,35.502,-367.256506,-367.24707,-367.246125,-367.291388,9
30704,CCC(C)N1C=CN=C1,4.2024,83.89,-0.217,0.0375,0.2545,0.183714,34.114,-383.315968,-383.306697,-383.305752,-383.351104,9
30705,CC1=C(C[NH3+])OC=C1[O-],6.4586,92.18,-0.181,-0.1039,0.0772,0.140854,38.886,-439.061058,-439.04905,-439.048106,-439.10279,9
30706,Cc1c(c[nH]c1CO)N,2.169,81.06,-0.1704,0.0463,0.2168,0.159407,36.095,-419.235364,-419.225466,-419.224522,-419.270118,9
30707,Cc1c(c[nH]c1CO)O,2.8451,76.75,-0.1789,0.0413,0.2203,0.146696,35.224,-439.113231,-439.103413,-439.102469,-439.148121,9
30708,Cc1c(coc1CO)N,2.396,76.28,-0.1929,0.0201,0.2131,0.147341,34.585,-439.106714,-439.097241,-439.096296,-439.141095,9
30709,Cc1c[nH]c(c1C)CO,1.9292,84.53,-0.188,0.0448,0.2328,0.170358,36.144,-403.191839,-403.181847,-403.180903,-403.226855,9
30710,Cc1c[nH]c(c1N)CO,1.1373,81.14,-0.1782,0.0394,0.2176,0.159531,36.048,-419.238093,-419.228145,-419.227201,-419.273364,9
30711,Cc1c[nH]c(c1O)CO,2.1514,77.02,-0.1875,0.0378,0.2253,0.146938,35.155,-439.116724,-439.106912,-439.105968,-439.151744,9
30712,CC1=COC(C[NH3+])=C1[O-],1.7933,81.09,-0.2352,-0.0699,0.1653,0.14366,37.701,-439.113581,-439.102627,-439.101683,-439.150316,9
30713,Cc1coc(c1C)CO,1.5291,79.54,-0.2111,0.0174,0.2285,0.158215,34.694,-423.062583,-423.05295,-423.052005,-423.097278,9
30714,Cc1coc(c1N)CO,2.0253,76.48,-0.1888,0.0229,0.2117,0.147773,34.144,-439.109345,-439.100084,-439.09914,-439.143339,9
30715,Cc1coc(c1O)CO,3.1675,71.76,-0.2073,0.0211,0.2284,0.13464,33.507,-458.98238,-458.973,-458.972056,-459.01698,9
30716,CCc1c(c(c[nH]1)C)C,1.5535,91.29,-0.1862,0.0535,0.2398,0.193586,37.705,-367.271429,-367.261043,-367.260099,-367.307201,9
30717,CCc1c(c(co1)C)C,0.8242,87.02,-0.2023,0.0316,0.2339,0.181326,36.173,-387.143503,-387.133493,-387.132548,-387.178761,9
30718,CCc1c(c(c[nH]1)N)C,1.6655,87.81,-0.1685,0.0558,0.2242,0.182564,37.733,-383.315,-383.304645,-383.3037,-383.350684,9
30719,CCc1c(c(co1)N)C,1.5329,83.61,-0.1855,0.0358,0.2213,0.170523,36.006,-403.187449,-403.177606,-403.176662,-403.222428,9
30720,CCc1c(c(c[nH]1)O)C,1.9186,83.43,-0.1781,0.0506,0.2287,0.169952,36.809,-403.192963,-403.182753,-403.181809,-403.228549,9
30721,CCc1c(c(c[nH]1)C)N,1.7607,88.11,-0.1683,0.0567,0.225,0.182568,37.638,-383.315244,-383.304922,-383.303978,-383.350677,9
30722,CCc1c(c(co1)C)N,1.5709,83.95,-0.1845,0.0352,0.2198,0.170517,35.9,-403.187309,-403.177467,-403.176523,-403.222276,9
30723,CCc1c(c(c[nH]1)N)N,1.8172,84.35,-0.1653,0.0541,0.2194,0.171871,37.305,-399.358957,-399.348779,-399.347834,-399.394478,9
30724,CCc1c(c(co1)N)N,1.2336,80.36,-0.1825,0.0398,0.2223,0.159903,35.504,-419.231818,-419.222188,-419.221244,-419.266461,9
30725,CCc1c(c(c[nH]1)O)N,3.2776,79.67,-0.1769,0.0444,0.2213,0.159946,35.714,-419.238888,-419.229273,-419.228328,-419.273497,9
30726,CCc1c(c(c[nH]1)C)O,1.4731,84.21,-0.177,0.0523,0.2293,0.169968,36.798,-403.193969,-403.183725,-403.182781,-403.229524,9
30727,CCc1c(c(co1)C)O,1.8383,80.17,-0.1933,0.0294,0.2227,0.157665,35.165,-423.064694,-423.054806,-423.053862,-423.099974,9
30728,CCc1c(c(c[nH]1)N)O,2.8311,80.22,-0.1753,0.0465,0.2218,0.159861,35.732,-419.238792,-419.229081,-419.228136,-419.273668,9
30729,CCc1c(c(c[nH]1)O)O,2.5187,75.9,-0.1824,0.0456,0.228,0.146832,35.358,-439.114419,-439.104749,-439.103805,-439.149135,9
30730,Cc1c[nH]c(c1C)NC,1.0984,87.56,-0.1805,0.0575,0.238,0.182341,37.116,-383.30896,-383.298676,-383.297732,-383.344402,9
30731,Cc1coc(c1C)NC,1.4247,84.76,-0.1728,0.0455,0.2182,0.16991,35.908,-403.182088,-403.172017,-403.171073,-403.217462,9
30732,Cc1c(c[nH]c1NC)N,1.3956,84.08,-0.1665,0.0594,0.2259,0.171436,37.067,-399.352458,-399.342286,-399.341342,-399.387555,9
30733,Cc1c(coc1NC)N,1.0631,81.24,-0.1641,0.0529,0.2171,0.159167,35.762,-419.226451,-419.216586,-419.215642,-419.261274,9
30734,Cc1c(c[nH]c1NC)O,2.0671,79.76,-0.1747,0.0537,0.2284,0.158738,36.212,-419.230301,-419.220217,-419.219273,-419.265446,9
30735,Cc1c(coc1NC)O,2.7652,76.92,-0.1693,0.0483,0.2176,0.146334,35.016,-439.102842,-439.093003,-439.092059,-439.13797,9
30736,Cc1coc(c1N)NC,0.9798,80.67,-0.1849,0.034,0.2189,0.159446,35.169,-419.22752,-419.217889,-419.216945,-419.261953,9
30737,CNc1c(c(co1)N)N,1.6598,77.63,-0.1627,0.054,0.2168,0.148622,35.218,-435.270932,-435.26135,-435.260406,-435.305121,9
30738,Cc1c[nH]c(c1O)NC,0.7866,80.13,-0.178,0.0555,0.2334,0.158694,36.139,-419.230686,-419.2205,-419.219555,-419.26641,9
30739,Cc1coc(c1O)NC,0.8955,77.44,-0.1732,0.041,0.2142,0.146427,34.725,-439.101746,-439.091957,-439.091013,-439.136754,9
30740,CNc1c(c(c[nH]1)N)O,2.1235,76.18,-0.1775,0.0492,0.2268,0.148742,34.996,-435.275504,-435.265956,-435.265011,-435.310124,9
30741,CNc1c(c(c[nH]1)O)O,2.0482,72.6,-0.171,0.05,0.221,0.135727,34.762,-455.150437,-455.140873,-455.139929,-455.185029,9
30742,Cc1c[nH]c(c1C)OC,1.81,83.54,-0.1865,0.0573,0.2438,0.169569,36.245,-403.183317,-403.17316,-403.172216,-403.218536,9
30743,Cc1coc(c1C)OC,0.9372,80.08,-0.1923,0.0376,0.2299,0.157401,34.7,-423.057268,-423.04742,-423.046475,-423.092583,9
30744,Cc1c(c[nH]c1OC)N,1.1715,80.11,-0.1697,0.0596,0.2293,0.158559,36.265,-419.226982,-419.216865,-419.215921,-419.262014,9
30745,Cc1c(coc1OC)N,0.5737,76.71,-0.1778,0.0473,0.2251,0.146565,34.632,-439.101752,-439.092028,-439.091084,-439.137038,9
30746,Cc1c(c[nH]c1OC)O,1.9672,75.8,-0.1791,0.0546,0.2337,0.145917,35.363,-439.104714,-439.094727,-439.093783,-439.139734,9
30747,Cc1c[nH]c(c1N)OC,1.1312,80.17,-0.1685,0.0584,0.2269,0.158692,36.107,-419.226546,-419.216451,-419.215507,-419.261676,9
30748,Cc1coc(c1N)OC,0.573,76.54,-0.1813,0.0373,0.2186,0.146763,34.315,-439.099903,-439.090307,-439.089363,-439.134491,9
30749,COc1c(c(c[nH]1)N)N,1.4071,76.77,-0.1691,0.0581,0.2272,0.147956,35.754,-435.270405,-435.260473,-435.259528,-435.305432,9
30750,COc1c(c(co1)N)N,1.3221,73.0,-0.1779,0.0447,0.2226,0.136111,33.987,-455.144887,-455.13548,-455.134536,-455.179337,9
30751,COc1c(c(c[nH]1)O)N,3.2217,72.01,-0.1764,0.0534,0.2298,0.135894,34.284,-455.149381,-455.139938,-455.138993,-455.184013,9
30752,Cc1c[nH]c(c1O)OC,2.635,76.34,-0.1794,0.0524,0.2318,0.146109,35.193,-439.103817,-439.093912,-439.092968,-439.138862,9
30753,Cc1coc(c1O)OC,1.3843,72.68,-0.1901,0.0326,0.2227,0.134261,33.355,-458.976712,-458.967352,-458.966408,-459.011082,9
30754,COc1c(c(c[nH]1)N)O,1.9141,72.9,-0.1712,0.0501,0.2213,0.135206,35.121,-455.14646,-455.13669,-455.135746,-455.181175,9
30755,COc1c(c(c[nH]1)O)O,2.0868,68.17,-0.178,0.0499,0.2279,0.122969,33.912,-475.024824,-475.015412,-475.014468,-475.059009,9
30756,c1c(c(c([nH]1)CO)N)O,2.0593,72.74,-0.1867,0.0378,0.2245,0.136182,34.911,-455.159084,-455.149449,-455.148504,-455.193587,9
30757,c1c(c(c([nH]1)CO)N)N,1.4766,77.53,-0.1761,0.0396,0.2157,0.14885,35.634,-435.282002,-435.272223,-435.271279,-435.317157,9
30758,c1c(c(c([nH]1)CO)O)N,3.2111,73.05,-0.1863,0.0333,0.2197,0.136902,34.029,-455.161745,-455.152498,-455.151553,-455.196004,9
30759,c1c(c(c(o1)CO)N)N,1.8356,72.95,-0.1883,0.0266,0.2149,0.13722,33.683,-455.153706,-455.144707,-455.143763,-455.187299,9
30760,NC1=C(C[NH3+])OC=C1[O-],12.2366,81.04,-0.1177,-0.0045,0.1132,0.135665,31.509,-455.08104,-455.07277,-455.071825,-455.113925,9
30761,NC1=COC(C[NH3+])=C1[O-],2.4297,77.32,-0.2132,-0.0767,0.1365,0.131821,38.314,-455.153188,-455.141821,-455.140877,-455.192255,9
30762,[NH3+]CC1=C([O-])C(O)=CO1,3.071,73.39,-0.2227,-0.0758,0.1469,0.119958,36.56,-475.032634,-475.021839,-475.020895,-475.069974,9
30763,c1c(c(c([nH]1)CO)O)O,2.8769,69.1,-0.1897,0.0356,0.2253,0.123349,34.216,-475.037615,-475.028017,-475.027073,-475.07255,9
30764,CCc1ccn(c1C)C,1.9923,91.21,-0.1874,0.0512,0.2386,0.193808,36.859,-367.262668,-367.25248,-367.251535,-367.298323,9
30765,CCc1c(n(cn1)C)C,3.7505,86.96,-0.2033,0.0396,0.2429,0.182676,35.515,-383.326823,-383.316868,-383.315923,-383.362218,9
30766,CCc1ccn(c1N)C,1.4616,87.7,-0.1835,0.0531,0.2366,0.18291,36.593,-383.308845,-383.298727,-383.297783,-383.344433,9
30767,CCc1ccn(c1O)C,0.9782,83.54,-0.1749,0.0554,0.2302,0.170028,35.988,-403.187006,-403.176899,-403.175955,-403.222974,9
30768,CCc1c(n(cn1)C)O,2.8427,79.44,-0.191,0.0477,0.2387,0.159007,34.521,-419.249313,-419.239526,-419.238582,-419.284734,9
30769,Cc1c(ccn1C)CO,1.4526,84.26,-0.1881,0.0439,0.232,0.170436,35.5,-403.182397,-403.172502,-403.171558,-403.217553,9
30770,Cn1ccc(c1N)CO,1.8746,80.32,-0.1794,0.0468,0.2262,0.160466,34.672,-419.233723,-419.224385,-419.223441,-419.267726,9
30771,Cn1ccc(c1O)CO,1.4098,75.93,-0.1772,0.0529,0.2301,0.148236,33.248,-439.115203,-439.106179,-439.105235,-439.149228,9
30772,Cc1c(ncn1C)CO,4.1408,79.13,-0.2092,0.0297,0.239,0.159671,34.007,-419.248008,-419.238481,-419.237537,-419.282643,9
30773,Cn1cnc(c1N)CO,4.0347,75.78,-0.1869,0.0406,0.2275,0.149169,33.434,-435.294569,-435.2854,-435.284456,-435.328516,9
30774,Cn1cnc(c1O)CO,2.4586,71.45,-0.1926,0.0438,0.2364,0.136952,31.955,-455.176029,-455.167168,-455.166224,-455.210126,9
30775,Cc1c(ccn1C)NC,1.5545,88.94,-0.1623,0.0524,0.2148,0.182473,36.524,-383.299051,-383.288921,-383.287976,-383.334333,9
30776,Cc1c(ncn1C)NC,3.2008,84.78,-0.1686,0.0409,0.2095,0.171347,35.214,-399.366001,-399.356026,-399.355081,-399.401273,9
30777,CNc1c(n(cn1)C)N,2.6462,79.96,-0.177,0.0416,0.2187,0.160822,34.537,-415.410994,-415.40126,-415.400316,-415.446159,9
30778,CNc1ccn(c1O)C,0.2767,80.09,-0.174,0.06,0.234,0.15957,34.695,-419.225607,-419.216009,-419.215064,-419.260443,9
30779,CNc1c(n(cn1)C)O,1.9601,75.9,-0.191,0.0465,0.2374,0.148524,33.289,-435.289969,-435.280602,-435.279658,-435.324664,9
30780,Cc1c(ccn1C)OC,1.4192,84.9,-0.1731,0.0503,0.2235,0.169981,35.388,-403.175677,-403.165713,-403.164769,-403.211008,9
30781,Cc1c(ncn1C)OC,2.8556,80.65,-0.1831,0.0365,0.2196,0.158955,33.975,-419.244295,-419.234554,-419.23361,-419.279316,9
30782,Cn1ccc(c1N)OC,0.359,80.91,-0.1727,0.0509,0.2237,0.15918,35.047,-419.220827,-419.210964,-419.21002,-419.256022,9
30783,Cn1cnc(c1N)OC,2.0007,76.49,-0.1837,0.0382,0.2219,0.14811,33.654,-435.288727,-435.279017,-435.278073,-435.32397,9
30784,Cn1ccc(c1O)OC,1.1002,76.28,-0.1727,0.0575,0.2302,0.146403,34.294,-439.097424,-439.087676,-439.086732,-439.132915,9
30785,Cn1cnc(c1O)OC,1.8311,72.63,-0.1729,0.0434,0.2163,0.135201,33.139,-455.163848,-455.154171,-455.153227,-455.199538,9
30786,CC1=C(C[NH3+])OC([O-])=C1,3.2915,82.09,-0.245,-0.068,0.1771,0.143381,37.938,-439.135942,-439.124796,-439.123852,-439.173375,9
30787,CC1=C(C[NH3+])OC([O-])=N1,8.2243,77.95,-0.2569,-0.0773,0.1795,0.131119,37.163,-455.192725,-455.181287,-455.180343,-455.232402,9
30788,Cc1cc([nH]c1CO)N,1.7038,81.9,-0.1762,0.0426,0.2188,0.159776,35.754,-419.24103,-419.231284,-419.23034,-419.27574,9
30789,Cc1cc([nH]c1CO)O,1.7853,77.09,-0.1812,0.0449,0.2261,0.14711,34.978,-439.119613,-439.110042,-439.109098,-439.154216,9
30790,Cc1c([nH]c(n1)O)CO,2.3834,72.93,-0.194,0.0391,0.2332,0.136116,33.289,-455.189318,-455.180171,-455.179226,-455.223444,9
30791,Cc1cc(oc1CO)N,2.5665,77.84,-0.1841,0.0308,0.2149,0.146957,34.772,-439.113657,-439.104024,-439.10308,-439.14853,9
30792,Cc1c(oc(n1)N)CO,2.1364,73.06,-0.2041,0.0231,0.2272,0.135945,33.411,-455.184059,-455.174814,-455.173869,-455.218353,9
30793,Cc1cc([nH]c1CO)C,1.8972,85.83,-0.1835,0.0424,0.226,0.170229,36.127,-403.194078,-403.184011,-403.183066,-403.229459,9
30794,Cc1cc(oc1CO)C,1.7334,81.17,-0.2056,0.0168,0.2224,0.15803,34.743,-423.066604,-423.056911,-423.055967,-423.10147,9
30795,Cc1cc(c([nH]1)CO)N,1.4717,82.84,-0.1673,0.043,0.2103,0.159272,36.02,-419.237806,-419.227847,-419.226903,-419.272987,9
30796,Cc1cc(c(o1)CO)N,2.112,77.97,-0.184,0.0218,0.2058,0.147625,34.184,-439.113188,-439.103907,-439.102963,-439.147282,9
30797,CC1=CC([O-])=C(C[NH3+])O1,2.7796,82.5,-0.2384,-0.0656,0.1728,0.143362,37.776,-439.11991,-439.109006,-439.108062,-439.156541,9
30798,Cc1cc(c([nH]1)CO)O,2.3424,77.87,-0.1827,0.0353,0.218,0.1469,35.127,-439.118923,-439.109122,-439.108177,-439.154131,9
30799,Cc1cc(c(o1)CO)O,1.6712,73.45,-0.1947,0.0185,0.2132,0.13553,32.555,-458.991828,-458.982989,-458.982045,-459.025485,9
30800,Cc1c([nH]c(n1)C)CO,3.5317,81.19,-0.2003,0.0326,0.2329,0.158849,34.883,-419.258944,-419.249062,-419.248118,-419.294387,9
30801,Cc1c(oc(n1)C)CO,1.5724,76.49,-0.223,0.0065,0.2295,0.146677,33.523,-439.131816,-439.122338,-439.121393,-439.166593,9
30802,Cc1[nH]c(c(n1)N)CO,2.806,78.37,-0.1769,0.0319,0.2088,0.148025,34.637,-435.306387,-435.296626,-435.295681,-435.342036,9
30803,Cc1nc(c(o1)CO)N,1.8039,73.55,-0.1933,0.0096,0.2029,0.136163,33.042,-455.181358,-455.172204,-455.17126,-455.215602,9
30804,Cc1[nH]c(c(n1)O)CO,1.9425,73.52,-0.1949,0.0226,0.2175,0.135986,33.364,-455.190252,-455.180845,-455.1799,-455.226164,9
30805,Cc1nc(c(o1)CO)O,1.865,69.68,-0.2152,-0.0008,0.2144,0.123467,32.102,-475.06006,-475.051,-475.050056,-475.094429,9
30806,CCc1c(cc([nH]1)C)C,1.6847,92.59,-0.1816,0.0504,0.232,0.193518,37.666,-367.273431,-367.263003,-367.262059,-367.309363,9
30807,CCc1c(cc(o1)C)C,0.3547,88.41,-0.197,0.0303,0.2273,0.181249,36.161,-387.14746,-387.137447,-387.136503,-387.182672,9
30808,CCc1c(cc([nH]1)N)C,1.421,88.52,-0.1713,0.056,0.2273,0.182677,37.372,-383.317732,-383.30745,-383.306506,-383.353367,9
30809,CCc1c(cc(o1)N)C,1.3751,85.11,-0.1737,0.0451,0.2189,0.170385,36.054,-403.193565,-403.183722,-403.182778,-403.228353,9
30810,CCc1c(cc([nH]1)O)C,0.7086,83.99,-0.1713,0.0627,0.234,0.170053,36.683,-403.196567,-403.186501,-403.185556,-403.23181,9
30811,CCc1c(nc(o1)C)C,1.4619,83.87,-0.2154,0.0173,0.2327,0.169898,34.973,-403.213773,-403.203951,-403.203007,-403.248871,9
30812,CCc1c(nc(o1)N)C,1.6744,80.41,-0.1935,0.0368,0.2304,0.15933,34.706,-419.264849,-419.255368,-419.254424,-419.299248,9
30813,CCc1c(nc([nH]1)O)C,2.0019,79.49,-0.1899,0.0536,0.2435,0.159368,34.851,-419.269199,-419.259685,-419.258741,-419.303779,9
30814,CCc1c(nc(o1)O)C,0.8019,75.64,-0.2088,0.0316,0.2404,0.147213,33.177,-439.142638,-439.133515,-439.132571,-439.176836,9
30815,CCc1c(cc([nH]1)C)N,1.4584,89.02,-0.1677,0.0492,0.217,0.182439,37.573,-383.316818,-383.306337,-383.305393,-383.352944,9
30816,CCc1c(cc(o1)C)N,1.3291,85.09,-0.1788,0.0329,0.2117,0.170322,35.996,-403.19092,-403.181021,-403.180077,-403.226002,9
30817,CCc1c(cc([nH]1)N)N,1.1337,84.91,-0.1619,0.0549,0.2168,0.171597,37.272,-399.361086,-399.35075,-399.349806,-399.396958,9
30818,CCc1c(cc(o1)N)N,0.7391,81.66,-0.163,0.05,0.213,0.159466,35.887,-419.237447,-419.227725,-419.226781,-419.272089,9
30819,CCc1c(cc([nH]1)O)N,1.0937,80.44,-0.157,0.0634,0.2204,0.158837,36.776,-419.239872,-419.229706,-419.228762,-419.275372,9
30820,CCc1c(nc(o1)C)N,1.4468,80.76,-0.1886,0.0182,0.2068,0.158994,34.783,-419.260325,-419.250586,-419.249641,-419.295479,9
30821,CCc1c(nc(o1)N)N,0.7342,77.11,-0.1743,0.0407,0.215,0.148474,34.522,-435.311615,-435.302237,-435.301293,-435.345948,9
30822,CCc1c(nc([nH]1)O)N,1.6498,76.0,-0.1695,0.0541,0.2236,0.148408,34.758,-435.315698,-435.30618,-435.305236,-435.350284,9
30823,CCc1c(nc(o1)O)N,1.5902,72.37,-0.1857,0.0365,0.2222,0.136333,33.018,-455.189109,-455.180086,-455.179142,-455.22322,9
30824,CCc1c(cc([nH]1)C)O,1.6773,85.07,-0.1719,0.0486,0.2205,0.169909,36.759,-403.1959,-403.18567,-403.184726,-403.231499,9
30825,CCc1c(cc(o1)C)O,1.7314,81.1,-0.1877,0.0278,0.2155,0.157593,35.17,-423.068555,-423.058715,-423.057771,-423.103673,9
30826,CCc1c(cc([nH]1)N)O,2.1067,80.98,-0.1662,0.0546,0.2208,0.159007,36.471,-419.24013,-419.229997,-419.229053,-419.275608,9
30827,CCc1c(cc(o1)N)O,2.4617,77.6,-0.1693,0.0457,0.2151,0.146661,35.128,-439.115053,-439.105337,-439.104393,-439.149867,9
30828,CCc1c(cc([nH]1)O)O,1.8421,76.41,-0.1649,0.0651,0.23,0.146267,35.885,-439.118701,-439.108722,-439.107778,-439.153797,9
30829,CCc1c(nc([nH]1)C)O,2.769,80.75,-0.1835,0.0348,0.2183,0.159113,34.972,-419.267522,-419.257786,-419.256841,-419.302885,9
30830,CCc1c(nc(o1)C)O,0.9182,76.81,-0.2016,0.0118,0.2134,0.146702,33.571,-439.140569,-439.131166,-439.130221,-439.175312,9
30831,CCc1c(nc([nH]1)N)O,2.8698,76.85,-0.1712,0.0487,0.22,0.148438,34.78,-435.315852,-435.306384,-435.30544,-435.35025,9
30832,CCc1c(nc(o1)N)O,2.0697,73.12,-0.1844,0.0362,0.2206,0.136159,33.36,-455.191896,-455.182835,-455.18189,-455.225833,9
30833,CCc1c(nc([nH]1)O)O,1.5553,72.02,-0.1783,0.0553,0.2337,0.136122,33.619,-455.196953,-455.187803,-455.186859,-455.231092,9
30834,CCc1c(nc(o1)O)O,1.1206,68.39,-0.1978,0.0313,0.229,0.123998,31.845,-475.068854,-475.060132,-475.059188,-475.102594,9
30835,Cc1cc([nH]c1NC)C,1.1227,88.97,-0.1765,0.0543,0.2308,0.182258,37.099,-383.310875,-383.300553,-383.299609,-383.346453,9
30836,Cc1cc(oc1NC)C,1.1198,86.22,-0.1702,0.0418,0.212,0.16988,35.78,-403.185531,-403.175501,-403.174557,-403.220822,9
30837,Cc1cc(oc1NC)N,1.607,81.72,-0.1751,0.0436,0.2187,0.159032,35.505,-419.232455,-419.222733,-419.221788,-419.267033,9
30838,Cc1cc([nH]c1NC)O,0.23,80.21,-0.1685,0.0645,0.233,0.158728,36.144,-419.233652,-419.223676,-419.222732,-419.268752,9
30839,Cc1cc(oc1NC)O,1.6912,76.83,-0.1878,0.0389,0.2267,0.146473,34.487,-439.110735,-439.101234,-439.10029,-439.145111,9
30840,Cc1c(oc(n1)C)NC,2.1961,81.81,-0.1865,0.0269,0.2135,0.158511,34.603,-419.25107,-419.241224,-419.24028,-419.286278,9
30841,Cc1c(oc(n1)N)NC,2.359,77.11,-0.1953,0.0353,0.2306,0.147937,34.215,-435.303285,-435.293894,-435.29295,-435.3375,9
30842,Cc1c([nH]c(n1)O)NC,1.7269,75.8,-0.1856,0.0553,0.2409,0.148052,34.321,-435.305753,-435.296294,-435.29535,-435.340315,9
30843,Cc1c(oc(n1)O)NC,0.8895,72.45,-0.2111,0.0297,0.2408,0.135779,32.7,-455.181527,-455.172481,-455.171537,-455.215558,9
30844,Cc1cc(c(o1)NC)N,0.9253,81.81,-0.1798,0.0325,0.2123,0.159304,35.204,-419.231236,-419.221605,-419.220661,-419.265724,9
30845,CNc1c(cc(o1)N)N,0.7787,78.53,-0.1638,0.05,0.2138,0.148449,35.113,-435.278172,-435.268718,-435.267774,-435.312225,9
30846,Cc1nc(c(o1)NC)N,1.1989,78.16,-0.1835,0.0272,0.2107,0.148008,33.984,-435.297764,-435.288184,-435.28724,-435.332412,9
30847,CNc1c(nc(o1)N)N,0.6793,73.91,-0.1739,0.0448,0.2187,0.137481,33.615,-451.347182,-451.33793,-451.336985,-451.381233,9
30848,CNc1c(nc([nH]1)O)N,1.5667,72.21,-0.1697,0.0553,0.225,0.137111,34.224,-451.352172,-451.342787,-451.341843,-451.38639,9
30849,CNc1c(nc(o1)O)N,1.3181,69.39,-0.1866,0.0381,0.2247,0.125271,32.322,-471.229558,-471.220811,-471.219867,-471.262994,9
30850,Cc1cc(c([nH]1)NC)O,0.9789,81.18,-0.1731,0.0516,0.2247,0.158785,36.046,-419.232453,-419.222375,-419.221431,-419.267941,9
30851,Cc1cc(c(o1)NC)O,0.8161,78.57,-0.1697,0.0363,0.206,0.14637,34.621,-439.104898,-439.095157,-439.094213,-439.139899,9
30852,CNc1c(cc([nH]1)N)O,1.7759,77.09,-0.1655,0.0588,0.2243,0.147842,35.845,-435.27642,-435.266427,-435.265483,-435.311712,9
30853,CNc1c(cc(o1)N)O,2.2449,74.12,-0.1669,0.0482,0.2151,0.135142,34.801,-455.150636,-455.140881,-455.139937,-455.185945,9
30854,CNc1c(cc([nH]1)O)O,1.7206,72.46,-0.1656,0.0673,0.2329,0.135126,35.235,-455.154925,-455.145108,-455.144164,-455.189756,9
30855,Cc1[nH]c(c(n1)O)NC,1.9188,76.84,-0.186,0.0372,0.2232,0.147965,34.256,-435.30362,-435.293996,-435.293052,-435.339072,9
30856,Cc1nc(c(o1)NC)O,0.5796,73.97,-0.1863,0.0166,0.2029,0.135251,33.256,-455.175969,-455.166529,-455.165585,-455.210811,9
30857,CNc1c(nc([nH]1)N)O,2.1611,73.01,-0.1725,0.0525,0.225,0.137274,34.119,-451.351897,-451.342553,-451.341609,-451.386244,9
30858,CNc1c(nc(o1)N)O,2.5533,70.01,-0.1868,0.0363,0.2231,0.12473,32.91,-471.22873,-471.219773,-471.218829,-471.262429,9
30859,CNc1c(nc([nH]1)O)O,0.674,68.15,-0.1806,0.0577,0.2382,0.124958,32.939,-471.233022,-471.224013,-471.223069,-471.267067,9
30860,CNc1c(nc(o1)O)O,0.7842,65.4,-0.2007,0.031,0.2317,0.112577,31.379,-491.106135,-491.097533,-491.096589,-491.139596,9
30861,Cc1cc([nH]c1OC)C,1.9724,84.95,-0.1818,0.0534,0.2352,0.169496,36.187,-403.185183,-403.17498,-403.174036,-403.220661,9
30862,Cc1cc(oc1OC)C,1.1561,81.4,-0.1894,0.0345,0.2239,0.157341,34.619,-423.06078,-423.050945,-423.050001,-423.096058,9
30863,Cc1cc([nH]c1OC)N,2.2083,80.84,-0.1725,0.0578,0.2303,0.158672,35.866,-419.229203,-419.219159,-419.218215,-419.264385,9
30864,Cc1cc(oc1OC)N,1.8708,77.26,-0.1896,0.034,0.2236,0.146247,34.377,-439.105398,-439.095598,-439.094654,-439.140793,9
30865,Cc1cc([nH]c1OC)O,1.3222,76.28,-0.1717,0.0667,0.2383,0.146006,35.221,-439.107586,-439.097743,-439.096799,-439.142383,9
30866,Cc1c([nH]c(n1)C)OC,3.3787,80.57,-0.1979,0.041,0.2389,0.158135,34.889,-419.24877,-419.238787,-419.237843,-419.284254,9
30867,Cc1c(oc(n1)C)OC,2.2009,77.04,-0.2082,0.0191,0.2273,0.145894,33.467,-439.125198,-439.115536,-439.114592,-439.160358,9
30868,Cc1c(oc(n1)N)OC,1.8087,73.26,-0.191,0.0388,0.2298,0.135481,33.101,-455.175605,-455.16636,-455.165416,-455.209777,9
30869,Cc1c([nH]c(n1)O)OC,2.2518,72.04,-0.1905,0.0573,0.2478,0.135299,33.373,-455.178983,-455.169665,-455.168721,-455.213291,9
30870,Cc1c(oc(n1)O)OC,1.3528,68.61,-0.2046,0.0349,0.2395,0.123279,31.662,-475.053464,-475.044557,-475.043613,-475.08743,9
30871,Cc1cc(c([nH]1)OC)N,1.1713,81.38,-0.1638,0.0546,0.2184,0.158578,36.074,-419.228278,-419.218118,-419.217174,-419.263902,9
30872,Cc1cc(c(o1)OC)N,0.1989,77.77,-0.1767,0.0349,0.2116,0.146651,34.296,-439.103307,-439.093722,-439.092778,-439.137917,9
30873,COc1c(cc([nH]1)N)N,1.8954,77.18,-0.1622,0.061,0.2232,0.147583,35.806,-435.2712,-435.261122,-435.260177,-435.306646,9
30874,COc1c(cc(o1)N)N,1.4433,74.03,-0.1617,0.0526,0.2143,0.135691,34.242,-455.148667,-455.139181,-455.138237,-455.183046,9
30875,COc1c(cc([nH]1)O)N,0.5938,72.67,-0.1586,0.0676,0.2262,0.135229,35.009,-455.150466,-455.140773,-455.139829,-455.184905,9
30876,Cc1[nH]c(c(n1)N)OC,1.8419,77.22,-0.1779,0.0438,0.2217,0.147687,34.444,-435.295413,-435.285632,-435.284687,-435.330635,9
30877,Cc1nc(c(o1)OC)N,2.6335,73.79,-0.1844,0.0199,0.2042,0.135131,33.237,-455.169715,-455.16026,-455.159316,-455.204357,9
30878,COc1c(nc(o1)N)N,1.7485,69.9,-0.1722,0.043,0.2151,0.124711,32.896,-471.220473,-471.211404,-471.21046,-471.254285,9
30879,COc1c(nc([nH]1)O)N,2.6366,68.66,-0.1685,0.0609,0.2294,0.124338,33.323,-471.223509,-471.214256,-471.213312,-471.257608,9
30880,COc1c(nc(o1)O)N,2.4219,65.3,-0.1832,0.0396,0.2228,0.112484,31.46,-491.098072,-491.089339,-491.088395,-491.131681,9
30881,Cc1cc(c([nH]1)OC)O,2.8579,77.18,-0.1746,0.0488,0.2234,0.146107,35.065,-439.105287,-439.09545,-439.094506,-439.140298,9
30882,Cc1cc(c(o1)OC)O,1.5645,73.58,-0.1858,0.0298,0.2156,0.134129,33.297,-458.979969,-458.97065,-458.969706,-459.014321,9
30883,COc1c(cc([nH]1)N)O,1.9715,72.93,-0.1709,0.0553,0.2262,0.135095,34.783,-455.149482,-455.139631,-455.138687,-455.184989,9
30884,COc1c(cc(o1)N)O,2.5559,69.9,-0.1686,0.0476,0.2162,0.123184,33.239,-475.025271,-475.016059,-475.015115,-475.059357,9
30885,COc1c(cc([nH]1)O)O,1.5778,68.55,-0.1668,0.0604,0.2272,0.122681,34.021,-475.027702,-475.018258,-475.017314,-475.061944,9
30886,Cc1[nH]c(c(n1)O)OC,2.1832,73.58,-0.1765,0.0394,0.216,0.135186,33.57,-455.175138,-455.165625,-455.164681,-455.210003,9
30887,Cc1nc(c(o1)OC)O,1.8491,69.74,-0.1996,0.0118,0.2114,0.122645,32.092,-475.047852,-475.038632,-475.037688,-475.082529,9
30888,COc1c(nc([nH]1)N)O,1.9939,69.38,-0.1661,0.0526,0.2187,0.124417,33.396,-471.222543,-471.213207,-471.212263,-471.256884,9
30889,COc1c(nc(o1)N)O,2.1309,65.88,-0.1835,0.0362,0.2197,0.112105,31.873,-491.098825,-491.089922,-491.088978,-491.132755,9
30890,COc1c(nc([nH]1)O)O,1.4322,64.47,-0.174,0.0602,0.2342,0.11203,32.264,-491.103509,-491.094482,-491.093538,-491.137691,9
30891,COc1c(nc(o1)O)O,1.7558,61.29,-0.1963,0.0319,0.2282,0.09987,30.43,-510.975804,-510.967233,-510.966289,-511.009505,9
30892,c1c(c([nH]c1O)CO)N,2.2913,73.78,-0.1695,0.0499,0.2195,0.136078,34.996,-455.163792,-455.154266,-455.153321,-455.198238,9
30893,C(c1c(nc([nH]1)O)N)O,1.5912,70.05,-0.1743,0.0422,0.2166,0.125191,33.16,-471.236631,-471.227562,-471.226618,-471.270846,9
30894,c1c(c([nH]c1N)CO)N,2.5893,78.75,-0.1646,0.0447,0.2094,0.148773,35.745,-435.285194,-435.275539,-435.274595,-435.319683,9
30895,c1c(c(oc1N)CO)N,3.4489,74.7,-0.1692,0.0364,0.2056,0.136729,34.126,-455.159914,-455.150785,-455.149841,-455.193662,9
30896,c1c(c([nH]c1N)CO)O,3.3743,74.15,-0.1719,0.0437,0.2157,0.135873,35.11,-455.163219,-455.153469,-455.152525,-455.198145,9
30897,c1c(c(oc1N)CO)O,2.899,70.22,-0.1762,0.0335,0.2097,0.124675,32.458,-475.038587,-475.02991,-475.028965,-475.07186,9
30898,C(c1c(nc(o1)N)N)O,3.0652,69.98,-0.18,0.0299,0.2099,0.125618,32.818,-471.232925,-471.224104,-471.22316,-471.266458,9
30899,C(c1c(nc([nH]1)N)O)O,2.6283,69.97,-0.1814,0.0366,0.2181,0.12553,33.106,-471.239358,-471.230403,-471.229458,-471.273106,9
30900,C(c1c(nc(o1)N)O)O,2.8759,66.23,-0.197,0.0228,0.2198,0.112964,31.904,-491.112643,-491.103956,-491.103012,-491.146115,9
30901,NC1=C(C[NH3+])OC([O-])=C1,9.1141,80.47,-0.2186,-0.0395,0.1791,0.132933,37.37,-455.196384,-455.18566,-455.184715,-455.233768,9
30902,NC1=CC([O-])=C(C[NH3+])O1,4.843,80.32,-0.2243,-0.0441,0.1802,0.132783,37.748,-455.178157,-455.16751,-455.166566,-455.214232,9
30903,[NH3+]CC1=C(O)N=C([O-])O1,3.4097,69.76,-0.2651,-0.075,0.1901,0.109318,34.718,-491.13231,-491.122044,-491.1211,-491.168925,9
30904,c1c(c([nH]c1O)CO)O,3.3507,69.5,-0.1758,0.0485,0.2243,0.123377,34.167,-475.042058,-475.032602,-475.031658,-475.076545,9
30905,C(c1c(nc([nH]1)O)O)O,1.7748,65.06,-0.1903,0.0392,0.2296,0.1132,31.894,-491.119824,-491.111163,-491.110219,-491.153391,9
30906,CCc1c(ccn1C)C,1.8294,90.99,-0.1871,0.049,0.2361,0.193779,36.919,-367.261739,-367.251502,-367.250558,-367.297347,9
30907,CCc1c(ncn1C)C,3.6623,86.45,-0.2026,0.038,0.2406,0.182632,35.57,-383.325546,-383.315552,-383.314608,-383.360889,9
30908,CCc1c(ccn1C)N,1.5052,87.61,-0.1691,0.0479,0.2169,0.182746,36.823,-383.30568,-383.295454,-383.294509,-383.341314,9
30909,CCc1c(ncn1C)N,3.1189,83.23,-0.1791,0.0367,0.2158,0.171918,35.271,-399.373263,-399.363465,-399.36252,-399.408124,9
30910,CCc1c(ccn1C)O,1.5457,83.59,-0.1763,0.0483,0.2245,0.170271,35.94,-403.18473,-403.174769,-403.173824,-403.219902,9
30911,CCc1c(ncn1C)O,2.9756,79.17,-0.1881,0.0338,0.2218,0.159693,34.094,-419.254995,-419.245561,-419.244617,-419.289558,9
30912,Cc1ccn(c1CO)C,0.7937,84.23,-0.1993,0.0318,0.2311,0.17098,35.308,-403.185748,-403.176021,-403.175076,-403.220508,9
30913,Cn1ccc(c1CO)N,1.3067,81.12,-0.1775,0.0334,0.2109,0.159907,35.277,-419.229853,-419.220241,-419.219296,-419.264156,9
30914,Cn1ccc(c1CO)O,1.9929,76.68,-0.188,0.0326,0.2206,0.147526,34.292,-439.109116,-439.099727,-439.098782,-439.143157,9
30915,Cc1c(n(cn1)C)CO,1.9787,79.55,-0.2147,0.0221,0.2368,0.159758,33.984,-419.249006,-419.2395,-419.238556,-419.283523,9
30916,Cn1cnc(c1CO)N,1.6957,76.55,-0.1872,0.0225,0.2097,0.148984,33.78,-435.296856,-435.28757,-435.286626,-435.330824,9
30917,Cn1cnc(c1CO)O,1.7741,72.17,-0.2001,0.02,0.2201,0.136879,32.453,-455.178988,-455.170076,-455.169132,-455.212604,9
30918,Cc1ccn(c1NC)C,2.6137,87.76,-0.1847,0.0477,0.2325,0.182356,36.483,-383.298553,-383.288389,-383.287445,-383.333812,9
30919,CNc1c(ccn1C)O,0.5687,80.1,-0.1759,0.0491,0.2249,0.159026,35.352,-419.223044,-419.213118,-419.212174,-419.258481,9
30920,CNc1c(ncn1C)O,2.2384,75.57,-0.1885,0.0345,0.2231,0.148408,33.528,-435.292508,-435.283052,-435.282107,-435.327431,9
30921,Cc1ccn(c1OC)C,2.0203,83.73,-0.1869,0.0512,0.238,0.169797,35.451,-403.175395,-403.165325,-403.164381,-403.210817,9
30922,Cc1c(n(cn1)C)OC,3.7391,79.3,-0.2029,0.0385,0.2414,0.158543,34.109,-419.237089,-419.22717,-419.226226,-419.27265,9
30923,Cn1ccc(c1OC)N,1.1933,80.22,-0.1664,0.0529,0.2194,0.158915,35.293,-419.218606,-419.2086,-419.207656,-419.254105,9
30924,Cn1cnc(c1OC)N,2.3134,75.89,-0.1804,0.0425,0.223,0.148094,33.694,-435.284296,-435.274627,-435.273682,-435.319457,9
30925,Cn1ccc(c1OC)O,3.0249,75.93,-0.1791,0.0476,0.2266,0.146482,34.238,-439.095453,-439.085807,-439.084863,-439.130274,9
30926,Cn1cnc(c1OC)O,2.4444,72.12,-0.1807,0.0389,0.2196,0.135624,32.801,-455.164235,-455.154844,-455.1539,-455.199031,9
30927,CC1=C(CN)NC(=N)O1,2.5826,77.74,-0.189,0.0277,0.2167,0.148281,34.181,-435.292559,-435.283205,-435.282261,-435.326789,9
30928,CC1=C(CO)NC(=N)O1,4.6845,74.84,-0.1875,0.0215,0.209,0.135516,33.208,-455.170706,-455.161601,-455.160657,-455.204685,9
30929,Cc1c([nH]c(=O)[nH]1)CO,4.34,73.06,-0.1925,0.0265,0.219,0.13646,33.251,-455.20797,-455.198846,-455.197902,-455.242018,9
30930,Cc1c([nH]c(=O)o1)CO,4.5423,68.87,-0.2138,0.0137,0.2275,0.123957,31.801,-475.081678,-475.07286,-475.071916,-475.115535,9
30931,CC1=C(CO)OC(=N)N1,2.586,74.11,-0.1892,0.0229,0.2121,0.135637,33.315,-455.170651,-455.161498,-455.160554,-455.204711,9
30932,CC1=C(CO)OC(=N)O1,3.2905,69.53,-0.2148,0.0151,0.2299,0.123443,31.539,-475.043203,-475.034519,-475.033575,-475.07685,9
30933,Cc1c(oc(=O)[nH]1)CO,4.0519,68.44,-0.2111,0.0178,0.2289,0.124042,31.83,-475.079633,-475.070833,-475.069889,-475.113363,9
30934,Cc1c(oc(=O)o1)CO,4.0647,64.31,-0.236,0.0084,0.2444,0.111587,30.306,-494.952172,-494.9437,-494.942756,-494.985705,9
30935,CCC1=C(C)NC(=N)O1,3.7872,81.69,-0.1827,0.0377,0.2204,0.158611,34.929,-419.252607,-419.242935,-419.241991,-419.287478,9
30936,CCc1c([nH]c(=O)[nH]1)C,4.2353,80.0,-0.183,0.0448,0.2278,0.159457,34.933,-419.286755,-419.277156,-419.276212,-419.321342,9
30937,CCc1c([nH]c(=O)o1)C,5.0598,76.1,-0.2048,0.0316,0.2365,0.14711,33.397,-439.161689,-439.152444,-439.1515,-439.19599,9
30938,CCC1=C(C)OC(=N)N1,3.8921,81.5,-0.1825,0.0371,0.2196,0.158607,34.921,-419.252074,-419.242409,-419.241465,-419.286896,9
30939,CCC1=C(C)OC(=N)O1,4.283,77.25,-0.2092,0.026,0.2351,0.146615,33.029,-439.125927,-439.116841,-439.115896,-439.160076,9
30940,CCc1c(oc(=O)[nH]1)C,5.2169,75.88,-0.2045,0.031,0.2356,0.147027,33.439,-439.161198,-439.151914,-439.15097,-439.195597,9
30941,CCc1c(oc(=O)o1)C,5.1691,71.99,-0.2301,0.019,0.2491,0.134782,31.783,-459.035113,-459.026244,-459.025299,-459.069139,9
30942,CCc1c([nH]c(=O)[nH]1)N,4.9297,76.18,-0.1761,0.0497,0.2258,0.148464,34.683,-435.329602,-435.320098,-435.319154,-435.36403,9
30943,CCc1c([nH]c(=O)o1)N,5.5625,72.5,-0.1958,0.0396,0.2354,0.13623,33.064,-455.204664,-455.195593,-455.194648,-455.23869,9
30944,CCC1=C(N)OC(=N)N1,3.1341,77.52,-0.1837,0.0369,0.2206,0.147821,34.512,-435.298473,-435.289012,-435.288068,-435.333009,9
30945,CCC1=C(N)OC(=N)O1,4.0292,73.36,-0.2109,0.0249,0.2358,0.135746,32.671,-455.171542,-455.162631,-455.161687,-455.205428,9
30946,CCc1c(oc(=O)[nH]1)N,4.2606,71.92,-0.2067,0.0304,0.2371,0.136232,33.021,-455.207592,-455.198517,-455.197573,-455.241657,9
30947,CCc1c(oc(=O)o1)N,4.591,68.13,-0.2327,0.0177,0.2504,0.123874,31.452,-475.080912,-475.072207,-475.071263,-475.114688,9
30948,CCC1=C(O)NC(=N)O1,3.0461,73.9,-0.1887,0.0374,0.2261,0.135283,33.399,-455.170776,-455.161693,-455.160749,-455.20473,9
30949,CCc1c([nH]c(=O)[nH]1)O,3.7758,72.13,-0.1852,0.044,0.2291,0.135573,33.908,-455.205937,-455.196555,-455.195611,-455.240278,9
30950,CCC1=C(O)OC(=N)O1,3.6371,69.66,-0.2072,0.0354,0.2426,0.122956,31.884,-475.046007,-475.037192,-475.036248,-475.0799,9
30951,CCc1c(oc(=O)[nH]1)O,3.8425,68.17,-0.1975,0.044,0.2416,0.123208,32.474,-475.083124,-475.073955,-475.073011,-475.117531,9
30952,CNC1=C(C)NC(=N)O1,3.2936,78.26,-0.1839,0.0361,0.22,0.147347,34.343,-435.291508,-435.281966,-435.281022,-435.32613,9
30953,Cc1c(oc(=O)[nH]1)NC,4.4072,72.65,-0.2068,0.0299,0.2367,0.135769,32.842,-455.200536,-455.191382,-455.190437,-455.234739,9
30954,CNC1=C(C)OC(=N)N1,4.4089,78.44,-0.1781,0.0437,0.2218,0.147769,34.06,-435.287759,-435.278419,-435.277475,-435.321957,9
30955,CNC1=C(C)OC(=N)O1,3.7823,73.93,-0.2106,0.0239,0.2345,0.135264,32.493,-455.164283,-455.155277,-455.154333,-455.198381,9
30956,Cc1c([nH]c(=O)o1)NC,5.7087,72.82,-0.1952,0.0364,0.2316,0.135841,32.851,-455.196859,-455.187686,-455.186742,-455.231092,9
30957,Cc1c(oc(=O)o1)NC,4.8813,68.64,-0.2324,0.0168,0.2492,0.123403,31.284,-475.073467,-475.064677,-475.063732,-475.107424,9
30958,CNC1=C(N)NC(=N)O1,3.848,74.74,-0.1777,0.0488,0.2264,0.137092,33.555,-451.335986,-451.326937,-451.325993,-451.369724,9
30959,CNc1c([nH]c(=O)o1)N,4.9771,69.21,-0.1945,0.0423,0.2369,0.125193,32.336,-471.244872,-471.236004,-471.23506,-471.278543,9
30960,CNC1=C(N)OC(=N)N1,3.739,74.65,-0.1761,0.0494,0.2254,0.137196,33.53,-451.335558,-451.326471,-451.325527,-451.369398,9
30961,CNC1=C(N)OC(=N)O1,4.4634,70.95,-0.1904,0.0437,0.2341,0.124868,32.016,-471.209884,-471.201149,-471.200205,-471.24346,9
30962,CNc1c(oc(=O)[nH]1)N,4.8931,69.13,-0.192,0.0422,0.2342,0.125315,32.293,-471.244568,-471.235679,-471.234735,-471.27833,9
30963,CNc1c(oc(=O)o1)N,5.2516,65.8,-0.2046,0.0364,0.241,0.112973,30.824,-491.119334,-491.110808,-491.109864,-491.152778,9
30964,CNc1c([nH]c(=O)[nH]1)O,4.2511,68.82,-0.1762,0.0462,0.2224,0.124399,33.35,-471.240476,-471.231185,-471.230241,-471.274727,9
30965,CNc1c([nH]c(=O)o1)O,5.2784,65.67,-0.1885,0.0378,0.2263,0.112073,31.84,-491.115175,-491.106298,-491.105353,-491.148972,9
30966,CNC1=C(O)OC(=N)N1,3.6188,70.32,-0.178,0.0498,0.2278,0.124296,32.775,-471.207701,-471.198738,-471.197794,-471.241518,9
30967,CNC1=C(O)OC(=N)O1,2.9041,66.44,-0.2054,0.0398,0.2452,0.111311,31.61,-491.082848,-491.073911,-491.072966,-491.117081,9
30968,CNc1c(oc(=O)[nH]1)O,4.4981,64.79,-0.1936,0.0435,0.2372,0.112113,31.761,-491.11739,-491.108439,-491.107495,-491.15162,9
30969,CNc1c(oc(=O)o1)O,5.0466,61.69,-0.2074,0.0342,0.2416,0.099971,30.098,-510.990301,-510.981824,-510.98088,-511.023957,9
30970,Cc1c([nH]c(=O)[nH]1)OC,3.8932,72.61,-0.1846,0.0496,0.2341,0.135288,33.5,-455.196215,-455.186753,-455.185809,-455.230761,9
30971,Cc1c(oc(=O)[nH]1)OC,4.3665,69.13,-0.1998,0.0403,0.2401,0.123128,31.953,-475.073158,-475.06406,-475.063116,-475.107398,9
30972,COC1=C(C)OC(=N)N1,3.4279,74.29,-0.1874,0.0417,0.2291,0.134928,33.087,-455.160703,-455.151496,-455.150551,-455.19489,9
30973,COC1=C(C)OC(=N)O1,4.1571,70.29,-0.2068,0.0342,0.241,0.122731,31.494,-475.03611,-475.027235,-475.026291,-475.070124,9
30974,Cc1c([nH]c(=O)o1)OC,4.953,68.76,-0.2063,0.0352,0.2415,0.12297,31.915,-475.069592,-475.060521,-475.059577,-475.103858,9
30975,Cc1c(oc(=O)o1)OC,4.7097,65.25,-0.2247,0.0276,0.2522,0.110921,30.243,-494.94548,-494.936836,-494.935892,-494.979323,9
30976,COC1=C(N)NC(=N)O1,3.7155,70.61,-0.1771,0.0528,0.2299,0.124361,32.654,-471.205694,-471.196708,-471.195764,-471.23952,9
30977,COc1c([nH]c(=O)[nH]1)N,4.6623,68.78,-0.1782,0.0552,0.2334,0.124526,33.031,-471.238235,-471.229022,-471.228077,-471.272427,9
30978,COc1c([nH]c(=O)o1)N,4.7886,65.25,-0.1928,0.046,0.2388,0.112345,31.542,-491.115026,-491.106141,-491.105197,-491.148928,9
30979,COC1=C(N)OC(=N)O1,3.253,66.61,-0.2074,0.0337,0.2411,0.111763,31.209,-491.079988,-491.071265,-491.070321,-491.113849,9
30980,COc1c(oc(=O)[nH]1)N,4.9366,64.49,-0.1992,0.0462,0.2455,0.112649,31.371,-491.117174,-491.108442,-491.107497,-491.150969,9
30981,COc1c(oc(=O)o1)N,4.0155,61.5,-0.2265,0.0261,0.2525,0.099848,30.022,-510.989181,-510.980655,-510.979711,-511.022946,9
30982,COc1c([nH]c(=O)[nH]1)O,4.3212,64.42,-0.1801,0.0466,0.2268,0.11184,32.294,-491.113787,-491.104732,-491.103788,-491.147754,9
30983,COC1=C(O)OC(=N)O1,2.9181,62.64,-0.2084,0.0353,0.2437,0.099,30.316,-510.953175,-510.944592,-510.943648,-510.986949,9
30984,COc1c(oc(=O)[nH]1)O,3.8592,60.88,-0.2033,0.0387,0.2419,0.099142,30.829,-510.988053,-510.97913,-510.978186,-511.023044,9
30985,NC1=C(CO)NC(=N)O1,3.5004,70.33,-0.1749,0.0336,0.2085,0.125115,32.671,-471.215864,-471.207112,-471.206167,-471.249183,9
30986,C(c1c([nH]c(=O)[nH]1)N)O,3.567,68.84,-0.1757,0.0361,0.2118,0.125596,32.975,-471.250934,-471.241924,-471.24098,-471.284657,9
30987,C(c1c(oc(=O)[nH]1)N)O,4.4033,64.96,-0.1885,0.0294,0.218,0.113045,31.608,-491.125924,-491.117181,-491.116237,-491.15956,9
30988,NC1=C(CO)OC(=N)N1,3.2099,70.38,-0.1802,0.0328,0.213,0.125269,32.566,-471.216171,-471.20744,-471.206496,-471.249541,9
30989,NC1=C(CO)OC(=N)O1,4.0571,66.11,-0.1971,0.027,0.2241,0.112858,31.034,-491.089333,-491.080937,-491.079993,-491.122511,9
30990,C(c1c([nH]c(=O)o1)N)O,4.6783,64.88,-0.1962,0.0281,0.2243,0.113441,31.291,-491.125039,-491.116524,-491.11558,-491.158294,9
30991,C(c1c(oc(=O)o1)N)O,4.6828,60.97,-0.2115,0.0214,0.2329,0.100994,29.824,-510.998714,-510.990526,-510.989582,-511.031774,9
30992,NCC1=C(N)OC(=N)N1,5.1055,74.33,-0.1667,0.045,0.2116,0.138017,33.259,-451.33864,-451.329844,-451.3289,-451.371865,9
30993,[NH3+]CC1=C(O)[N-]C(=N)O1,2.2971,76.43,-0.2405,-0.063,0.1775,0.12151,35.742,-471.229624,-471.219187,-471.218243,-471.266351,9
30994,[NH3+]CC1=C([O-])NC(=O)O1,1.2176,67.68,-0.2687,-0.0637,0.205,0.109334,34.743,-491.155079,-491.144696,-491.143752,-491.192031,9
30995,[NH3+]CC1=C([O-])OC(=O)O1,3.8334,64.34,-0.2718,-0.0825,0.1893,0.097051,33.224,-511.027576,-511.017736,-511.016792,-511.063309,9
30996,C(c1c([nH]c(=O)[nH]1)O)O,3.8404,65.22,-0.1954,0.027,0.2224,0.112556,32.216,-491.127119,-491.118217,-491.117273,-491.160975,9
30997,OCC1=C(O)OC(=N)O1,2.8125,62.24,-0.2164,0.0218,0.2382,0.099588,30.513,-510.964444,-510.955902,-510.954957,-510.998126,9
30998,C(c1c(oc(=O)[nH]1)O)O,3.1396,61.15,-0.2057,0.0294,0.2351,0.100151,30.861,-511.004307,-510.995568,-510.994624,-511.038345,9
30999,CC1=C(C[NH3+])C=C([O-])O1,2.2072,83.87,-0.2153,-0.0637,0.1516,0.140769,40.782,-439.109297,-439.097172,-439.096228,-439.148071,9
31000,Cc1c(cc([nH]1)N)CO,0.9538,81.89,-0.1752,0.0506,0.2258,0.159227,35.983,-419.23692,-419.226896,-419.225952,-419.272587,9
31001,Cc1c(cc(o1)N)CO,0.3857,78.15,-0.1763,0.0376,0.2139,0.14685,34.698,-439.111673,-439.102054,-439.10111,-439.146455,9
31002,Cc1c(cc([nH]1)O)CO,1.0794,77.27,-0.1748,0.0531,0.2279,0.146641,35.271,-439.115584,-439.105805,-439.104861,-439.15068,9
31003,Cc1c(nc(o1)N)CO,2.7767,72.61,-0.1988,0.0273,0.226,0.136259,33.195,-455.184539,-455.175486,-455.174542,-455.218321,9
31004,Cc1c(nc([nH]1)O)CO,2.6466,71.86,-0.1961,0.0395,0.2356,0.136452,33.235,-455.190169,-455.181137,-455.180193,-455.223962,9
31005,Cc1c(nc(o1)O)CO,0.8655,67.81,-0.2144,0.0214,0.2358,0.124118,31.669,-475.062007,-475.053309,-475.052365,-475.095574,9
31006,CC1=CC(C[NH3+])=C([O-])O1,3.3989,77.17,-0.1755,0.0448,0.2203,0.148569,32.719,-439.120747,-439.112013,-439.111068,-439.154052,9
31007,Cc1cc(c([nH]1)C)CO,1.8589,85.93,-0.1863,0.0445,0.2308,0.170048,36.255,-403.192516,-403.182291,-403.181347,-403.229386,9
31008,Cc1cc(c(o1)C)CO,1.3798,81.55,-0.2008,0.0265,0.2273,0.157669,34.843,-423.065661,-423.05586,-423.054916,-423.100913,9
31009,Cc1cc(c([nH]1)N)CO,1.9372,81.46,-0.1733,0.0475,0.2208,0.160205,35.378,-419.243051,-419.233538,-419.232594,-419.277184,9
31010,Cc1cc(c(o1)N)CO,1.7246,77.75,-0.1754,0.0354,0.2107,0.147674,34.107,-439.11702,-439.107822,-439.106878,-439.150832,9
31011,Cc1cc(c([nH]1)O)CO,1.5459,76.93,-0.1724,0.055,0.2273,0.148123,33.876,-439.124616,-439.115573,-439.114628,-439.158217,9
31012,CC1=NC(C[NH3+])=C([O-])O1,1.0644,77.4,-0.2517,-0.0701,0.1816,0.131983,36.688,-455.197796,-455.187024,-455.18608,-455.234408,9
31013,Cc1c(nc([nH]1)C)CO,3.8792,80.48,-0.2037,0.0298,0.2336,0.159283,34.772,-419.260218,-419.250514,-419.24957,-419.295125,9
31014,Cc1c(nc(o1)C)CO,1.7384,76.19,-0.2212,0.009,0.2301,0.146755,33.481,-439.133624,-439.124205,-439.123261,-439.168203,9
31015,Cc1nc(c(o1)N)CO,2.3396,73.43,-0.1915,0.0221,0.2136,0.136197,32.98,-455.181439,-455.172387,-455.171443,-455.215278,9
31016,Cc1[nH]c(c(n1)CO)O,2.1423,72.56,-0.1879,0.044,0.2319,0.136653,32.669,-455.187344,-455.178479,-455.177535,-455.220984,9
31017,CCc1cc([nH]c1C)C,1.8489,92.55,-0.1818,0.0497,0.2315,0.193576,37.613,-367.273496,-367.263108,-367.262164,-367.309269,9
31018,CCc1cc([nH]c1C)N,1.5619,88.46,-0.1719,0.056,0.228,0.182631,37.36,-383.317788,-383.307499,-383.306555,-383.353548,9
31019,CCc1cc([nH]c1C)O,0.834,83.8,-0.1713,0.0624,0.2337,0.170075,36.648,-403.196553,-403.186526,-403.185581,-403.231686,9
31020,CCc1c([nH]c(n1)O)C,2.0793,79.54,-0.1905,0.0537,0.2441,0.159438,34.8,-419.269632,-419.260153,-419.259209,-419.304114,9
31021,CCc1cc(oc1C)C,0.3131,88.28,-0.197,0.0297,0.2267,0.181163,36.161,-387.147165,-387.137135,-387.13619,-387.182589,9
31022,CCc1c(oc(n1)C)C,1.4115,83.87,-0.2158,0.0168,0.2326,0.169823,34.978,-403.213944,-403.204099,-403.203155,-403.249157,9
31023,CCc1cc(oc1C)N,1.3256,84.83,-0.1735,0.0442,0.2178,0.170294,36.056,-403.19315,-403.183275,-403.182331,-403.228153,9
31024,CCc1c(oc(n1)N)C,1.7055,80.32,-0.1938,0.0362,0.23,0.159343,34.682,-419.264869,-419.255387,-419.254443,-419.29929,9
31025,CCc1c(oc(n1)O)C,2.8909,75.55,-0.2096,0.0291,0.2386,0.14684,33.452,-439.139524,-439.130275,-439.129331,-439.173827,9
31026,CCc1cc([nH]c1N)C,0.9805,88.09,-0.1829,0.054,0.2369,0.182606,37.26,-383.318716,-383.30836,-383.307416,-383.354861,9
31027,CCc1cc([nH]c1N)O,0.3221,79.3,-0.1725,0.064,0.2364,0.159153,36.317,-419.241361,-419.231419,-419.230475,-419.276526,9
31028,CCc1c([nH]c(n1)O)N,1.5466,74.99,-0.1919,0.0544,0.2463,0.148405,34.525,-435.31387,-435.304385,-435.303441,-435.348663,9
31029,CCc1cc(oc1N)C,1.2936,85.14,-0.1731,0.0423,0.2153,0.170241,35.955,-403.192641,-403.18274,-403.181796,-403.227835,9
31030,CCc1c(oc(n1)C)N,2.1672,80.88,-0.1904,0.0267,0.2171,0.158815,34.826,-419.258251,-419.248504,-419.247559,-419.293315,9
31031,CCc1cc(oc1N)N,1.898,80.88,-0.1752,0.0435,0.2188,0.159481,35.694,-419.239275,-419.229618,-419.228674,-419.273853,9
31032,CCc1c(oc(n1)N)N,2.6556,76.42,-0.1957,0.0352,0.231,0.148473,34.366,-435.310384,-435.30111,-435.300165,-435.344428,9
31033,CCc1cc(oc1N)O,1.9141,75.97,-0.1879,0.0389,0.2268,0.146926,34.685,-439.117456,-439.108022,-439.107078,-439.15183,9
31034,CCc1c(oc(n1)O)N,3.6493,71.68,-0.2119,0.0278,0.2397,0.135967,33.153,-455.18509,-455.176064,-455.17512,-455.218988,9
31035,CCc1cc([nH]c1O)C,0.6745,84.42,-0.1702,0.0576,0.2278,0.169997,36.617,-403.19667,-403.186609,-403.185665,-403.231824,9
31036,CCc1c([nH]c(n1)C)O,2.326,80.24,-0.1863,0.0478,0.2341,0.158699,35.272,-419.260746,-419.250943,-419.249999,-419.295761,9
31037,CCc1cc([nH]c1O)N,0.6119,79.85,-0.1677,0.0586,0.2264,0.15896,36.325,-419.240373,-419.230299,-419.229355,-419.276038,9
31038,CCc1cc([nH]c1O)O,0.5403,75.33,-0.1608,0.0578,0.2187,0.146216,35.86,-439.118055,-439.108126,-439.107182,-439.153057,9
31039,CCc1c([nH]c(n1)O)O,1.2467,71.36,-0.1797,0.0525,0.2322,0.135684,33.887,-455.189846,-455.180554,-455.17961,-455.224089,9
31040,CCc1cc(oc1O)N,1.8802,76.32,-0.1858,0.0372,0.223,0.146646,34.803,-439.115839,-439.106185,-439.10524,-439.150768,9
31041,Cc1cc(c([nH]1)C)NC,1.4309,89.99,-0.1584,0.0517,0.2101,0.182088,37.365,-383.309625,-383.299227,-383.298282,-383.345282,9
31042,Cc1c(nc([nH]1)C)NC,2.8421,85.81,-0.1649,0.0406,0.2055,0.17075,36.105,-399.377948,-399.367654,-399.36671,-399.413999,9
31043,Cc1c(cc([nH]1)N)NC,0.6357,85.64,-0.1559,0.0566,0.2125,0.171248,37.014,-399.353873,-399.343599,-399.342654,-399.389375,9
31044,Cc1c(cc([nH]1)O)NC,0.8381,81.11,-0.1521,0.0654,0.2175,0.158567,36.462,-419.232373,-419.222271,-419.221327,-419.267483,9
31045,Cc1c(nc([nH]1)O)NC,1.8368,77.21,-0.1626,0.0612,0.2238,0.147872,34.62,-435.307917,-435.298257,-435.297313,-435.342773,9
31046,Cc1cc(c(o1)C)NC,1.1226,85.93,-0.1742,0.0337,0.2079,0.169722,35.808,-403.183244,-403.173151,-403.172207,-403.218983,9
31047,Cc1c(nc(o1)C)NC,1.4252,81.84,-0.181,0.0202,0.2013,0.158382,34.671,-419.252456,-419.242487,-419.241543,-419.288038,9
31048,Cc1c(cc(o1)N)NC,1.9506,82.36,-0.16,0.0504,0.2104,0.158921,35.695,-419.229388,-419.219487,-419.218543,-419.264513,9
31049,Cc1c(nc(o1)N)NC,0.8633,78.11,-0.1694,0.0431,0.2125,0.147986,34.334,-435.303592,-435.294034,-435.29309,-435.338179,9
31050,Cc1c(nc(o1)O)NC,2.6537,73.44,-0.1797,0.0373,0.217,0.135524,33.094,-455.178465,-455.16915,-455.168206,-455.212924,9
31051,CNc1c([nH]c(n1)O)N,2.6567,73.36,-0.1624,0.0614,0.2238,0.137303,34.12,-451.35283,-451.343572,-451.342628,-451.386697,9
31052,Cc1cc(c(o1)N)NC,0.7254,81.97,-0.1734,0.0331,0.2064,0.159281,35.214,-419.231203,-419.221512,-419.220568,-419.265825,9
31053,Cc1nc(c(o1)N)NC,1.8777,77.86,-0.1809,0.02,0.2009,0.147922,34.103,-435.299437,-435.28989,-435.288946,-435.334038,9
31054,CNc1cc(oc1N)N,1.9733,78.46,-0.1597,0.0503,0.21,0.148497,35.083,-435.277586,-435.268106,-435.267162,-435.311736,9
31055,CNc1c(oc(n1)N)N,1.8066,74.25,-0.1693,0.0434,0.2127,0.137553,33.749,-451.351165,-451.342032,-451.341087,-451.384906,9
31056,CNc1c(oc(n1)O)N,3.2412,69.63,-0.1796,0.0377,0.2173,0.125065,32.538,-471.226214,-471.217326,-471.216382,-471.259817,9
31057,Cc1cc(c([nH]1)O)NC,1.0018,81.49,-0.1579,0.0549,0.2127,0.158561,36.215,-419.231032,-419.220946,-419.220002,-419.266382,9
31058,Cc1[nH]c(c(n1)NC)O,1.5176,76.73,-0.1862,0.0465,0.2327,0.148174,34.039,-435.301214,-435.291813,-435.290868,-435.335607,9
31059,CNc1cc([nH]c1O)N,1.1336,77.28,-0.1549,0.0571,0.2121,0.147754,35.825,-435.274959,-435.265026,-435.264082,-435.310193,9
31060,CNc1c([nH]c(n1)N)O,1.5406,72.69,-0.1739,0.0588,0.2327,0.137524,33.76,-451.348763,-451.339596,-451.338651,-451.382585,9
31061,CNc1cc([nH]c1O)O,0.5126,72.75,-0.1542,0.062,0.2162,0.135245,35.101,-455.152863,-455.143215,-455.142271,-455.187345,9
31062,CNc1c([nH]c(n1)O)O,1.4359,68.81,-0.1638,0.0564,0.2202,0.124628,33.243,-471.226893,-471.217773,-471.216828,-471.260782,9
31063,Cc1cc(c(o1)O)NC,0.5963,77.69,-0.1736,0.0338,0.2074,0.146466,34.447,-439.105451,-439.095832,-439.094888,-439.140298,9
31064,CNc1cc(oc1O)N,1.0378,73.88,-0.1602,0.0494,0.2096,0.135755,34.225,-455.150727,-455.141344,-455.1404,-455.185026,9
31065,CNc1c(oc(n1)N)O,1.0004,69.78,-0.17,0.0414,0.2114,0.124788,32.864,-471.222977,-471.213954,-471.21301,-471.256782,9
31066,CNc1c(oc(n1)O)O,2.4043,65.21,-0.1805,0.0364,0.2169,0.112288,31.663,-491.097668,-491.088885,-491.087941,-491.131326,9
31067,Cc1cc(c([nH]1)C)OC,1.4827,86.04,-0.1689,0.0486,0.2175,0.169585,36.201,-403.186055,-403.17581,-403.174866,-403.221839,9
31068,Cc1c(nc([nH]1)C)OC,2.6039,81.82,-0.1788,0.036,0.2147,0.15842,34.799,-419.256008,-419.245977,-419.245033,-419.291881,9
31069,Cc1c(cc([nH]1)N)OC,1.6124,81.69,-0.1659,0.0532,0.219,0.15873,35.84,-419.230259,-419.220124,-419.21918,-419.265993,9
31070,Cc1c(nc([nH]1)N)OC,2.6495,77.95,-0.1671,0.0495,0.2166,0.147794,34.558,-435.3041,-435.294365,-435.293421,-435.339025,9
31071,Cc1c(cc([nH]1)O)OC,1.4805,77.24,-0.1612,0.0652,0.2264,0.14611,35.271,-439.108566,-439.098671,-439.097727,-439.143613,9
31072,Cc1c(nc([nH]1)O)OC,1.3243,73.08,-0.1736,0.0559,0.2296,0.135526,33.374,-455.185322,-455.175931,-455.174987,-455.220002,9
31073,Cc1cc(c(o1)C)OC,1.507,82.01,-0.1842,0.0277,0.2119,0.157267,34.655,-423.058243,-423.0484,-423.047456,-423.093535,9
31074,Cc1c(nc(o1)C)OC,0.5158,77.8,-0.1958,0.0133,0.2091,0.14597,33.434,-439.128789,-439.119062,-439.118118,-439.16425,9
31075,Cc1c(cc(o1)N)OC,2.2354,78.45,-0.1659,0.0452,0.2112,0.146383,34.588,-439.1044,-439.094694,-439.09375,-439.139349,9
31076,Cc1c(nc(o1)N)OC,1.7304,74.07,-0.1793,0.0367,0.216,0.135453,33.188,-455.179767,-455.170381,-455.169436,-455.21454,9
31077,Cc1c(nc(o1)O)OC,1.2412,69.28,-0.192,0.0319,0.2239,0.123294,31.683,-475.056949,-475.047916,-475.046972,-475.09152,9
31078,Cc1cc(c([nH]1)N)OC,0.5239,81.29,-0.1709,0.053,0.2239,0.158879,35.735,-419.230312,-419.22024,-419.219296,-419.265759,9
31079,Cc1[nH]c(c(n1)OC)N,1.5488,77.02,-0.1811,0.0399,0.2211,0.147715,34.353,-435.299722,-435.289871,-435.288926,-435.335228,9
31080,COc1cc([nH]c1N)N,1.3771,77.04,-0.1657,0.0588,0.2246,0.148008,35.445,-435.274162,-435.264215,-435.263271,-435.309401,9
31081,COc1c([nH]c(n1)N)N,1.6525,73.12,-0.1684,0.0544,0.2227,0.137071,34.157,-451.347726,-451.338188,-451.337244,-451.382219,9
31082,COc1cc([nH]c1N)O,1.4745,72.53,-0.1628,0.0696,0.2324,0.135408,34.84,-455.152422,-455.142746,-455.141801,-455.186969,9
31083,COc1c([nH]c(n1)O)N,0.2027,68.39,-0.1757,0.06,0.2357,0.124742,32.996,-471.228988,-471.219779,-471.218835,-471.263237,9
31084,Cc1cc(c(o1)N)OC,0.5583,78.11,-0.1739,0.0371,0.211,0.146432,34.326,-439.101933,-439.092293,-439.091348,-439.13681,9
31085,Cc1nc(c(o1)N)OC,1.5583,73.74,-0.1981,0.0128,0.2109,0.134991,33.217,-455.171502,-455.161995,-455.161051,-455.206369,9
31086,COc1cc(oc1N)N,2.4182,74.46,-0.1676,0.0449,0.2125,0.135539,34.297,-455.147566,-455.138161,-455.137217,-455.181769,9
31087,COc1c(oc(n1)N)N,2.4441,70.16,-0.1812,0.0367,0.2179,0.124591,32.929,-471.223152,-471.214071,-471.213127,-471.257127,9
31088,COc1c(oc(n1)O)N,2.469,65.56,-0.1944,0.0303,0.2247,0.112148,31.667,-491.098179,-491.089378,-491.088434,-491.131921,9
31089,Cc1cc(c([nH]1)O)OC,1.0936,77.1,-0.1686,0.0582,0.2269,0.146299,34.958,-439.106807,-439.097064,-439.09612,-439.141608,9
31090,Cc1[nH]c(c(n1)OC)O,1.4294,73.45,-0.1689,0.0432,0.2121,0.134796,33.847,-455.174539,-455.164738,-455.163794,-455.21156,9
31091,COc1cc([nH]c1O)N,1.3805,72.46,-0.1697,0.0596,0.2293,0.135324,34.602,-455.150637,-455.140931,-455.139987,-455.185836,9
31092,COc1c([nH]c(n1)N)O,2.1692,69.13,-0.1671,0.0542,0.2213,0.124388,33.381,-471.221559,-471.21223,-471.211286,-471.255817,9
31093,COc1cc([nH]c1O)O,1.3051,68.04,-0.1604,0.0693,0.2297,0.122479,34.267,-475.027858,-475.018242,-475.017298,-475.062382,9
31094,COc1c([nH]c(n1)O)O,0.9709,64.27,-0.1729,0.0652,0.2381,0.112039,32.317,-491.102395,-491.09339,-491.092446,-491.136263,9
31095,Cc1cc(c(o1)O)OC,1.4519,73.23,-0.1854,0.032,0.2174,0.133784,33.476,-458.978043,-458.968613,-458.967668,-459.012761,9
31096,COc1cc(oc1O)N,2.3514,70.03,-0.1671,0.0451,0.2122,0.122784,33.397,-475.022106,-475.012756,-475.011812,-475.056618,9
31097,COc1c(oc(n1)N)O,1.7713,65.81,-0.1807,0.0359,0.2165,0.111892,31.949,-491.096316,-491.087324,-491.08638,-491.130686,9
31098,c1c(c([nH]c1O)N)CO,1.5973,72.44,-0.1661,0.053,0.2191,0.136665,34.42,-455.164819,-455.155615,-455.154671,-455.198485,9
31099,C(c1c([nH]c(n1)O)N)O,2.6007,68.09,-0.1779,0.0493,0.2272,0.125849,32.754,-471.235051,-471.226312,-471.225368,-471.268264,9
31100,C(c1c(oc(n1)O)N)O,1.8268,64.39,-0.1886,0.0342,0.2228,0.113503,31.205,-491.107867,-491.099465,-491.098521,-491.140882,9
31101,c1c(c([nH]c1N)N)CO,2.254,77.04,-0.1643,0.0548,0.219,0.14921,35.199,-435.286038,-435.276547,-435.275603,-435.320312,9
31102,c1c(c(oc1N)N)CO,3.1066,73.63,-0.1822,0.0334,0.2156,0.136258,34.291,-455.160259,-455.150901,-455.149957,-455.194528,9
31103,c1c(c([nH]c1N)O)CO,1.8796,72.33,-0.1711,0.0579,0.229,0.13712,33.567,-455.16823,-455.159192,-455.158248,-455.202241,9
31104,c1c(c(oc1N)O)CO,3.6836,69.1,-0.1964,0.0301,0.2265,0.123479,33.357,-475.037,-475.027724,-475.02678,-475.071446,9
31105,C(c1c(oc(n1)N)N)O,3.3495,69.17,-0.1769,0.0386,0.2155,0.12565,32.657,-471.229851,-471.221069,-471.220124,-471.263163,9
31106,NC1=C(C[NH3+])C=C([O-])O1,7.6132,81.01,-0.1929,-0.0247,0.1682,0.130704,39.789,-455.183607,-455.171828,-455.170884,-455.223069,9
31107,C(c1c(oc(n1)O)N)N,4.774,67.16,-0.2152,0.0211,0.2363,0.125542,32.445,-471.22439,-471.215567,-471.214623,-471.258093,9
31108,NC1=CC(C[NH3+])=C([O-])O1,3.6947,80.59,-0.1993,-0.049,0.1504,0.13254,37.933,-455.185056,-455.174211,-455.173266,-455.221717,9
31109,NC1=NC(C[NH3+])=C([O-])O1,2.8671,74.88,-0.2258,-0.0549,0.1708,0.121365,36.636,-471.256713,-471.246129,-471.245185,-471.293028,9
31110,[NH3+]CC1=C([O-])OC(O)=C1,1.3769,74.41,-0.2139,-0.0584,0.1555,0.120079,36.604,-475.061133,-475.050524,-475.04958,-475.097644,9
31111,[NH3+]CC1=C([O-])OC(O)=N1,2.6739,69.03,-0.2473,-0.0672,0.1801,0.109105,34.976,-491.128171,-491.117961,-491.117017,-491.164393,9
31112,c1c(c([nH]c1O)O)CO,1.9593,67.81,-0.1631,0.0577,0.2208,0.12443,33.08,-475.045498,-475.036668,-475.035724,-475.078768,9
31113,C(c1c([nH]c(n1)O)O)O,1.2513,63.58,-0.1812,0.0522,0.2334,0.113693,31.268,-491.115928,-491.107624,-491.10668,-491.148728,9
31114,CC1=C(C[NH3+])C([O-])=CO1,3.8633,76.03,-0.1888,0.0284,0.2172,0.148553,33.012,-439.113465,-439.104657,-439.103712,-439.146919,9
31115,Cc1c(c(c[nH]1)N)CO,3.2115,80.52,-0.1711,0.0459,0.217,0.160109,35.835,-419.239978,-419.23038,-419.229436,-419.274141,9
31116,Cc1c(c(co1)N)CO,1.3925,76.12,-0.1881,0.0257,0.2138,0.147893,34.168,-439.111349,-439.102187,-439.101243,-439.145087,9
31117,Cc1c(c(c[nH]1)O)CO,3.5528,76.19,-0.1821,0.0402,0.2223,0.14806,34.15,-439.119976,-439.110836,-439.109892,-439.153748,9
31118,Cc1c(c(co1)O)CO,2.6094,71.94,-0.1996,0.0189,0.2185,0.135745,32.531,-458.989975,-458.981219,-458.980275,-459.023431,9
31119,Cc1c[nH]c(c1CO)C,2.6633,83.71,-0.1931,0.0401,0.2331,0.170756,36.116,-403.193088,-403.183209,-403.182264,-403.227757,9
31120,Cc1c[nH]c(c1CO)N,2.5703,80.05,-0.1699,0.0531,0.2229,0.160164,35.701,-419.23999,-419.230456,-419.229512,-419.273929,9
31121,Cc1c[nH]c(c1CO)O,1.373,75.26,-0.1768,0.0554,0.2321,0.148107,34.015,-439.122595,-439.113549,-439.112605,-439.156108,9
31122,Cc1coc(c1CO)C,1.2441,79.25,-0.2086,0.0197,0.2284,0.158211,34.695,-423.063397,-423.053783,-423.052839,-423.098081,9
31123,Cc1coc(c1CO)N,1.5724,75.9,-0.1801,0.0377,0.2178,0.147815,34.201,-439.113357,-439.104199,-439.103255,-439.147011,9
31124,CC1=COC([O-])=C1C[NH3+],3.8312,75.03,-0.1809,0.0473,0.2282,0.148642,32.801,-439.117062,-439.108342,-439.107398,-439.150301,9
31125,CCc1c(c[nH]c1C)C,1.7101,90.8,-0.1863,0.0527,0.2391,0.193569,37.711,-367.271002,-367.260628,-367.259684,-367.306559,9
31126,CCc1c([nH]cc1N)C,1.8457,87.39,-0.1692,0.0556,0.2247,0.182657,37.655,-383.314914,-383.30462,-383.303676,-383.350426,9
31127,CCc1c([nH]cc1O)C,2.0227,83.13,-0.1789,0.05,0.2289,0.169859,36.81,-403.192917,-403.182698,-403.181753,-403.228636,9
31128,CCc1c(coc1C)C,0.8028,86.36,-0.2024,0.0305,0.2329,0.181331,36.163,-387.142633,-387.132654,-387.131709,-387.177662,9
31129,CCc1c(occ1N)C,1.4569,83.01,-0.1862,0.0346,0.2208,0.170387,36.066,-403.186787,-403.176898,-403.175954,-403.221676,9
31130,CCc1c(c[nH]c1N)C,1.0864,86.52,-0.1848,0.0575,0.2422,0.182718,37.329,-383.316234,-383.305968,-383.305024,-383.35169,9
31131,CCc1c(c[nH]c1N)N,1.3747,83.04,-0.1705,0.0592,0.2298,0.171871,37.214,-399.360185,-399.350074,-399.34913,-399.395179,9
31132,CCc1c(c[nH]c1N)O,2.1036,78.86,-0.1797,0.0528,0.2325,0.159218,36.331,-419.23793,-419.227973,-419.227029,-419.272826,9
31133,CCc1c(coc1N)C,0.4969,82.49,-0.1993,0.0319,0.2312,0.170339,35.879,-403.188838,-403.178885,-403.177941,-403.224069,9
31134,CCc1c(coc1N)N,2.0046,79.38,-0.1709,0.0478,0.2187,0.159257,36.072,-419.233287,-419.223334,-419.222389,-419.268624,9
31135,CCc1c(coc1N)O,2.8367,75.38,-0.1752,0.0466,0.2218,0.146683,35.094,-439.110148,-439.100451,-439.099507,-439.145192,9
31136,CCc1c(c[nH]c1O)C,0.6697,82.45,-0.1745,0.0554,0.2299,0.169954,36.778,-403.194574,-403.184501,-403.183556,-403.229545,9
31137,CCc1c(c[nH]c1O)N,1.0507,78.92,-0.1635,0.056,0.2196,0.159008,36.771,-419.23857,-419.228551,-419.227607,-419.273153,9
31138,CCc1c(c[nH]c1O)O,1.9251,74.76,-0.171,0.0448,0.2158,0.146139,35.973,-439.11601,-439.106007,-439.105063,-439.150985,9
31139,Cc1c[nH]c(c1NC)C,1.2548,87.42,-0.1805,0.0541,0.2347,0.182308,37.131,-383.307001,-383.296684,-383.295739,-383.342554,9
31140,Cc1c(c(c[nH]1)N)NC,1.958,83.93,-0.1741,0.0566,0.2306,0.171423,37.018,-399.350774,-399.340577,-399.339633,-399.385758,9
31141,Cc1c(c(c[nH]1)O)NC,2.4065,79.79,-0.1817,0.0527,0.2344,0.158847,36.17,-419.228733,-419.218707,-419.217763,-419.264098,9
31142,Cc1coc(c1NC)C,1.4326,83.14,-0.1926,0.0314,0.224,0.169943,35.628,-403.177786,-403.167768,-403.166824,-403.213311,9
31143,Cc1c(c(co1)N)NC,2.1399,79.69,-0.1872,0.0351,0.2223,0.159332,35.424,-419.221383,-419.211746,-419.210802,-419.255582,9
31144,Cc1coc(c1NC)N,1.5341,79.69,-0.1763,0.0451,0.2214,0.159314,35.282,-419.225186,-419.215513,-419.214569,-419.25972,9
31145,CNc1c(coc1N)N,2.6778,76.18,-0.1687,0.0525,0.2212,0.148568,35.189,-435.269384,-435.259932,-435.258988,-435.303299,9
31146,Cc1c[nH]c(c1NC)O,0.3871,79.08,-0.1736,0.0668,0.2404,0.159417,35.523,-419.233092,-419.22344,-419.222496,-419.267415,9
31147,CNc1c(c[nH]c1O)N,1.5059,75.45,-0.1628,0.0657,0.2286,0.148463,35.585,-435.276795,-435.26718,-435.266236,-435.310802,9
31148,CNc1c(c[nH]c1O)O,1.3311,71.46,-0.1713,0.0674,0.2387,0.135887,34.654,-455.155167,-455.145725,-455.144781,-455.189115,9
31149,Cc1coc(c1NC)O,1.0968,75.76,-0.1758,0.038,0.2137,0.146474,34.646,-439.101161,-439.091524,-439.090579,-439.135934,9
31150,CNc1c(coc1O)N,0.9571,71.7,-0.1766,0.0477,0.2243,0.135922,34.278,-455.14745,-455.138125,-455.137181,-455.181547,9
31151,Cc1c[nH]c(c1OC)C,2.0228,83.84,-0.1879,0.0503,0.2382,0.169683,36.192,-403.182544,-403.172388,-403.171444,-403.217701,9
31152,Cc1c(c(c[nH]1)N)OC,1.5235,80.21,-0.1729,0.0542,0.2272,0.158937,36.113,-419.226868,-419.216882,-419.215938,-419.261458,9
31153,Cc1c(c(c[nH]1)O)OC,2.2318,75.81,-0.1836,0.0478,0.2314,0.146351,35.006,-439.104394,-439.094598,-439.093654,-439.139359,9
31154,Cc1coc(c1OC)C,1.2987,79.62,-0.2039,0.0278,0.2317,0.157349,34.625,-423.052812,-423.04299,-423.042046,-423.087837,9
31155,Cc1c(c(co1)N)OC,1.1943,76.1,-0.1902,0.0335,0.2236,0.146848,34.323,-439.097748,-439.088264,-439.087319,-439.131927,9
31156,Cc1c[nH]c(c1OC)N,1.1056,79.94,-0.174,0.0568,0.2308,0.158928,35.888,-419.226558,-419.21658,-419.215636,-419.261275,9
31157,COc1c(c[nH]c1N)N,1.139,76.35,-0.1648,0.0595,0.2243,0.148192,35.77,-435.270925,-435.261121,-435.260177,-435.305152,9
31158,COc1c(c[nH]c1N)O,1.9093,71.94,-0.1732,0.0526,0.2257,0.135548,34.755,-455.148104,-455.138449,-455.137505,-455.182529,9
31159,Cc1coc(c1OC)N,0.7229,76.07,-0.1788,0.0407,0.2195,0.146484,34.474,-439.098316,-439.088645,-439.0877,-439.133014,9
31160,COc1c(coc1N)N,1.4336,72.46,-0.1712,0.0489,0.2201,0.135885,34.257,-455.143452,-455.134054,-455.13311,-455.17752,9
31161,Cc1c[nH]c(c1OC)O,0.9705,75.38,-0.1749,0.0625,0.2374,0.146278,35.105,-439.104878,-439.0951,-439.094156,-439.139505,9
31162,COc1c(c[nH]c1O)N,0.5571,71.69,-0.166,0.0664,0.2324,0.135523,35.024,-455.149165,-455.139524,-455.13858,-455.18327,9
31163,COc1c(c[nH]c1O)O,1.569,67.4,-0.1749,0.0522,0.2272,0.122944,33.998,-475.025912,-475.016492,-475.015547,-475.059988,9
31164,c1c(c(c([nH]1)N)CO)O,2.0217,72.32,-0.1672,0.0474,0.2146,0.136304,34.896,-455.161181,-455.151715,-455.150771,-455.19514,9
31165,c1c(c(c(o1)N)CO)O,1.5005,68.31,-0.1797,0.0346,0.2143,0.123856,33.362,-475.033073,-475.023992,-475.023047,-475.066827,9
31166,c1c(c(c([nH]1)N)CO)N,3.2256,76.41,-0.1604,0.053,0.2135,0.149024,35.789,-435.283173,-435.273608,-435.272664,-435.317086,9
31167,c1c(c(c([nH]1)O)CO)N,2.4338,71.67,-0.1662,0.0555,0.2217,0.137018,34.068,-455.165627,-455.156574,-455.15563,-455.199062,9
31168,c1c(c(c(o1)N)CO)N,2.2167,72.76,-0.1669,0.0447,0.2116,0.136649,34.205,-455.15551,-455.146358,-455.145413,-455.189217,9
31169,NC1=C(C[NH3+])C([O-])=CO1,3.4157,72.26,-0.1799,0.0373,0.2171,0.137618,32.823,-455.160436,-455.151674,-455.15073,-455.193848,9
31170,NC1=COC([O-])=C1C[NH3+],6.5877,76.36,-0.1913,-0.0567,0.1345,0.132596,37.536,-455.172118,-455.161188,-455.160244,-455.209854,9
31171,c1c(c(c([nH]1)O)CO)O,0.4944,67.61,-0.175,0.0462,0.2213,0.124351,33.163,-475.042861,-475.033905,-475.03296,-475.076385,9
31172,CCc1c(cc[nH]1)C=O,5.6686,83.09,-0.2197,-0.0242,0.1955,0.148385,32.035,-402.011362,-402.002608,-402.001664,-402.045569,9
31173,CCc1c(cco1)C=O,3.3238,78.71,-0.2364,-0.0417,0.1947,0.135681,30.797,-421.878945,-421.870403,-421.869459,-421.912916,9
31174,CCc1c(nc[nH]1)C=O,7.2553,78.87,-0.2362,-0.0324,0.2038,0.136775,30.789,-418.06562,-418.057026,-418.056082,-418.100022,9
31175,CCc1c(nco1)C=O,5.075,74.57,-0.2519,-0.0502,0.2017,0.124132,29.608,-437.935128,-437.926749,-437.925805,-437.969031,9
31176,CNc1c(cc[nH]1)C=O,6.6992,81.95,-0.189,-0.0107,0.1783,0.136662,32.192,-418.051794,-418.042952,-418.042008,-418.085586,9
31177,CNc1c(cco1)C=O,4.8684,78.4,-0.2003,-0.0223,0.1781,0.124124,30.852,-437.923919,-437.915266,-437.914322,-437.957695,9
31178,CNc1c(nc[nH]1)C=O,8.4379,78.16,-0.2048,-0.0183,0.1865,0.125101,30.86,-434.106105,-434.097474,-434.09653,-434.139839,9
31179,CNc1c(nco1)C=O,6.7433,74.65,-0.2167,-0.0293,0.1875,0.112534,29.651,-453.979802,-453.97132,-453.970376,-454.01354,9
31180,COc1c(cc[nH]1)C=O,7.2228,76.89,-0.2044,-0.0132,0.1912,0.124331,30.78,-437.92251,-437.913942,-437.912998,-437.956345,9
31181,COc1c(cco1)C=O,5.0515,72.86,-0.2188,-0.0274,0.1914,0.111914,29.317,-457.795292,-457.786972,-457.786028,-457.828956,9
31182,COc1c(nc[nH]1)C=O,8.8247,73.07,-0.2214,-0.0214,0.2001,0.112756,29.445,-453.975466,-453.967109,-453.966165,-454.0093,9
31183,COc1c(nco1)C=O,6.7175,69.08,-0.2372,-0.0353,0.2019,0.100268,28.145,-473.849553,-473.841382,-473.840438,-473.883259,9
31184,c1c[nH]c(c1C=O)CO,5.6458,76.0,-0.2195,-0.0264,0.1931,0.124969,30.588,-437.931565,-437.923095,-437.922151,-437.965246,9
31185,c1coc(c1C=O)CO,3.5457,70.71,-0.242,-0.0471,0.1949,0.112513,29.337,-457.796143,-457.787964,-457.78702,-457.829548,9
31186,c1[nH]c(c(n1)C=O)CO,7.3615,71.74,-0.2373,-0.0355,0.2017,0.113326,29.364,-453.98546,-453.977155,-453.976211,-454.01913,9
31187,c1nc(c(o1)CO)C=O,4.9504,66.56,-0.2505,-0.0547,0.1959,0.100914,28.163,-473.851572,-473.843559,-473.842614,-473.884933,9
31188,CCc1c(cc[nH]1)C#C,2.7917,88.85,-0.1973,0.0186,0.2159,0.147622,33.823,-364.831695,-364.822676,-364.821732,-364.865914,9
31189,CCc1c(cc[nH]1)C#N,6.2464,82.44,-0.2245,-0.002,0.2224,0.137789,31.304,-380.940456,-380.931912,-380.930968,-380.974457,9
31190,CCc1c(cco1)C#C,0.4112,84.52,-0.2137,-0.0026,0.2111,0.135125,32.372,-384.700113,-384.691398,-384.690454,-384.733938,9
31191,CCc1c(cco1)C#N,4.0404,78.33,-0.2418,-0.0246,0.2172,0.125078,30.038,-400.806644,-400.798335,-400.797391,-400.840328,9
31192,CCc1c(nc[nH]1)C#C,4.3399,84.5,-0.2095,0.0084,0.2179,0.136246,32.376,-380.889113,-380.880332,-380.879388,-380.923318,9
31193,CCc1c(nc[nH]1)C#N,7.4364,78.11,-0.2414,-0.0135,0.2279,0.126316,29.977,-396.995854,-396.987545,-396.9866,-397.02954,9
31194,CCc1c(nco1)C#C,2.3083,80.28,-0.2274,-0.0142,0.2133,0.123791,31.022,-400.759204,-400.75071,-400.749766,-400.792845,9
31195,CCc1c(nco1)C#N,5.1114,74.12,-0.261,-0.0373,0.2238,0.11358,28.809,-416.863613,-416.855493,-416.854549,-416.897163,9
31196,CNc1c(cc[nH]1)C#C,3.262,86.97,-0.172,0.0329,0.2049,0.136111,33.727,-380.870994,-380.861884,-380.86094,-380.90537,9
31197,CNc1c(cc[nH]1)C#N,6.559,80.62,-0.1918,0.0165,0.2084,0.12623,31.362,-396.980729,-396.972114,-396.97117,-397.014408,9
31198,CNc1c(cco1)C#C,1.7195,83.4,-0.1802,0.0194,0.1996,0.12362,32.394,-400.742916,-400.734086,-400.733142,-400.776684,9
31199,CNc1c(cco1)C#N,4.6398,77.15,-0.2026,0.0017,0.2043,0.11362,30.075,-416.851274,-416.842841,-416.841897,-416.884919,9
31200,CNc1c(nc[nH]1)C#C,4.986,82.88,-0.1852,0.0226,0.2078,0.1248,32.203,-396.928027,-396.919203,-396.918258,-396.962173,9
31201,CNc1c(nc[nH]1)C#N,8.0471,76.68,-0.2072,0.0056,0.2128,0.114734,29.984,-413.036046,-413.02766,-413.026716,-413.069646,9
31202,CNc1c(nco1)C#C,3.6761,79.55,-0.1934,0.0083,0.2017,0.112224,31.044,-416.801354,-416.792747,-416.791803,-416.835013,9
31203,CNc1c(nco1)C#N,6.2034,73.37,-0.2185,-0.0095,0.2089,0.102082,28.838,-432.907915,-432.899669,-432.898724,-432.941491,9
31204,COc1c(cc[nH]1)C#C,2.0275,80.92,-0.1849,0.0306,0.2155,0.123716,32.53,-400.7437,-400.734884,-400.73394,-400.777754,9
31205,COc1c(cc[nH]1)C#N,7.7809,76.27,-0.2084,0.0127,0.2211,0.113704,30.043,-416.848574,-416.840244,-416.8393,-416.882169,9
31206,COc1c(cco1)C#C,2.1039,78.65,-0.1953,0.0148,0.21,0.111148,31.036,-420.612632,-420.604076,-420.603132,-420.646429,9
31207,COc1c(cco1)C#N,5.7419,72.38,-0.2228,-0.0066,0.2162,0.101282,28.573,-436.719971,-436.711893,-436.710949,-436.753384,9
31208,COc1c(nc[nH]1)C#C,5.8066,78.84,-0.1943,0.0234,0.2177,0.112039,31.146,-416.795411,-416.786801,-416.785857,-416.82968,9
31209,COc1c(nc[nH]1)C#N,9.0711,72.37,-0.2243,0.0013,0.2256,0.102204,28.657,-432.902695,-432.894596,-432.893651,-432.93627,9
31210,COc1c(nco1)C#C,3.6748,74.84,-0.2083,0.0025,0.2109,0.099656,29.734,-436.669901,-436.661524,-436.66058,-436.70385,9
31211,COc1c(nco1)C#N,6.9245,68.59,-0.2399,-0.0194,0.2205,0.089686,27.361,-452.775168,-452.76726,-452.766316,-452.8086,9
31212,c1coc(c1C#N)CN,4.6553,74.55,-0.2445,-0.0273,0.2172,0.11427,29.511,-416.84441,-416.836184,-416.83524,-416.878023,9
31213,c1nc(c(o1)CN)C#N,5.9227,70.16,-0.2545,-0.0342,0.2203,0.102561,28.421,-432.900509,-432.89244,-432.891496,-432.934316,9
31214,C#Cc1cc[nH]c1CO,2.7764,81.83,-0.1981,0.015,0.2131,0.124301,32.328,-400.751976,-400.743285,-400.742341,-400.785615,9
31215,c1c[nH]c(c1C#N)CO,5.7461,75.3,-0.2244,-0.0047,0.2197,0.114388,29.859,-416.860633,-416.852383,-416.851439,-416.894129,9
31216,C#Cc1ccoc1CO,1.6996,76.34,-0.2239,-0.0143,0.2096,0.111797,30.856,-420.617277,-420.608888,-420.607944,-420.651024,9
31217,c1coc(c1C#N)CO,4.0623,70.3,-0.2492,-0.0331,0.2161,0.101631,28.617,-436.722753,-436.714756,-436.713812,-436.756202,9
31218,C#Cc1c([nH]cn1)CO,4.5689,77.42,-0.2107,0.0042,0.215,0.112906,30.913,-416.808845,-416.800384,-416.79944,-416.842395,9
31219,c1[nH]c(c(n1)C#N)CO,7.1688,70.95,-0.2416,-0.0168,0.2248,0.102832,28.575,-432.915429,-432.907374,-432.90643,-432.948871,9
31220,C#Cc1c(ocn1)CO,1.3718,72.24,-0.2375,-0.0237,0.2138,0.10031,29.575,-436.675499,-436.66731,-436.666365,-436.709065,9
31221,c1nc(c(o1)CO)C#N,4.8221,66.24,-0.2679,-0.0437,0.2242,0.089993,27.47,-452.779058,-452.77121,-452.770265,-452.812471,9
31222,CCc1cc[nH]c1CC,1.7709,90.49,-0.1901,0.0485,0.2386,0.194799,36.419,-367.265429,-367.255568,-367.254624,-367.301122,9
31223,CCc1ccoc1CC,0.636,86.34,-0.2069,0.0258,0.2327,0.18234,34.952,-387.136783,-387.127199,-387.126255,-387.172317,9
31224,CCc1c(nc[nH]1)CC,3.4785,86.33,-0.2066,0.0366,0.2432,0.183592,34.999,-383.328476,-383.318873,-383.317929,-383.363878,9
31225,CCc1c(ocn1)CC,1.7519,82.24,-0.2259,0.0108,0.2368,0.171181,33.635,-403.201118,-403.191785,-403.190841,-403.236089,9
31226,CCc1c(cc[nH]1)CO,2.0007,83.85,-0.1946,0.0448,0.2394,0.171304,35.048,-403.1844,-403.174744,-403.1738,-403.220651,9
31227,CCc1c(cco1)CO,1.7241,79.57,-0.211,0.0229,0.2339,0.158844,33.627,-423.055206,-423.045866,-423.044922,-423.090479,9
31228,CCc1c(nc[nH]1)CO,3.7723,78.49,-0.2127,0.0263,0.2391,0.160559,33.471,-419.249541,-419.240318,-419.239374,-419.284284,9
31229,CCc1c(nco1)CO,1.517,74.4,-0.2314,0.0025,0.2339,0.148027,32.166,-439.120701,-439.11172,-439.110775,-439.155242,9
31230,CCc1cc[nH]c1CO,2.0692,83.56,-0.192,0.0412,0.2332,0.17151,34.869,-403.186156,-403.176667,-403.175723,-403.221161,9
31231,CCc1c([nH]cn1)CO,3.8039,79.34,-0.2094,0.0303,0.2397,0.160243,33.504,-419.248631,-419.239348,-419.238404,-419.28359,9
31232,CCc1ccoc1CO,1.3062,78.79,-0.216,0.0121,0.2281,0.159173,33.513,-423.055773,-423.046505,-423.045561,-423.0908,9
31233,CCc1c(ocn1)CO,1.279,74.31,-0.2359,-0.0039,0.232,0.14779,32.235,-439.119091,-439.109999,-439.109055,-439.154286,9
31234,CCc1c(cc[nH]1)NC,1.4029,88.05,-0.1638,0.049,0.2128,0.183385,36.179,-383.301783,-383.291955,-383.291011,-383.337165,9
31235,CCc1c(cco1)NC,1.4953,84.11,-0.178,0.0288,0.2067,0.17092,34.665,-403.172848,-403.163234,-403.16229,-403.208737,9
31236,CCc1c(nc[nH]1)NC,2.9713,84.11,-0.1709,0.0374,0.2083,0.17215,34.792,-399.367592,-399.357937,-399.356993,-399.402967,9
31237,CCc1c(nco1)NC,1.8398,80.29,-0.187,0.0138,0.2008,0.15973,33.366,-419.239819,-419.230391,-419.229446,-419.275226,9
31238,CCc1cc[nH]c1NC,1.2486,86.58,-0.1851,0.0533,0.2384,0.1835,35.833,-383.302977,-383.293202,-383.292258,-383.33836,9
31239,CCc1ccoc1NC,1.4034,84.12,-0.1754,0.0398,0.2152,0.170931,34.692,-403.175412,-403.165819,-403.164875,-403.210905,9
31240,CCc1c(ocn1)NC,2.5748,80.03,-0.1932,0.0216,0.2148,0.159721,33.345,-419.23875,-419.229389,-419.228445,-419.273878,9
31241,CCc1cc[nH]c1OC,2.0512,82.92,-0.1903,0.0527,0.2431,0.17072,34.975,-403.177155,-403.167468,-403.166524,-403.212403,9
31242,CCc1c([nH]cn1)OC,3.5415,78.91,-0.207,0.0382,0.2451,0.159502,33.52,-419.23839,-419.228962,-419.228018,-419.273556,9
31243,CCc1c(cc[nH]1)OC,1.2157,84.19,-0.1758,0.0481,0.2238,0.170923,34.97,-403.178153,-403.168517,-403.167573,-403.213616,9
31244,CCc1c(cco1)OC,1.4873,80.3,-0.1923,0.0236,0.2159,0.158526,33.419,-423.047739,-423.03842,-423.037476,-423.082853,9
31245,CCc1c(nc[nH]1)OC,2.5143,80.17,-0.1863,0.0335,0.2198,0.159817,33.468,-419.245577,-419.236175,-419.23523,-419.280798,9
31246,CCc1c(nco1)OC,0.3193,76.33,-0.2044,0.0069,0.2113,0.147339,32.09,-439.116006,-439.10684,-439.105896,-439.151089,9
31247,CCc1ccoc1OC,1.0229,79.54,-0.1968,0.031,0.2278,0.158395,33.474,-423.050298,-423.040872,-423.039928,-423.085845,9
31248,CCc1c(ocn1)OC,2.3164,75.33,-0.217,0.0127,0.2297,0.147137,32.16,-439.112457,-439.103276,-439.102332,-439.147561,9
31249,CNc1c(cc[nH]1)CO,1.8071,79.99,-0.1757,0.0454,0.221,0.160759,34.176,-419.227713,-419.218431,-419.217487,-419.262095,9
31250,CNc1c(cco1)CO,1.1981,76.84,-0.1751,0.0358,0.2109,0.148164,33.012,-439.10041,-439.091368,-439.090424,-439.134513,9
31251,CNc1c(nc[nH]1)CO,4.0629,76.35,-0.179,0.045,0.224,0.149328,33.007,-435.28873,-435.279678,-435.278734,-435.322923,9
31252,CNc1c(nco1)CO,2.4118,72.75,-0.1907,0.0197,0.2104,0.136804,31.724,-455.162468,-455.153596,-455.152652,-455.19662,9
31253,CNc1cc[nH]c1CO,0.7646,81.0,-0.173,0.0361,0.2092,0.160416,34.53,-419.224858,-419.215449,-419.214505,-419.259662,9
31254,CNc1c([nH]cn1)CO,3.2759,77.82,-0.1739,0.0319,0.2058,0.148796,33.271,-435.288266,-435.278933,-435.277989,-435.323258,9
31255,CNc1ccoc1CO,1.6193,76.85,-0.1828,0.0178,0.2006,0.148156,32.933,-439.095661,-439.08663,-439.085686,-439.12984,9
31256,CNc1c(ocn1)CO,1.3252,72.88,-0.1912,0.0046,0.1958,0.136863,31.672,-455.161378,-455.152466,-455.151521,-455.195643,9
31257,CNc1ccoc1NC,0.9248,80.86,-0.1793,0.0289,0.2082,0.1599,33.871,-419.213512,-419.204119,-419.203175,-419.24834,9
31258,CNc1c(nc[nH]1)NC,2.3583,79.0,-0.1791,0.0406,0.2197,0.161272,33.865,-415.403822,-415.394455,-415.393511,-415.438459,9
31259,CNc1c(ocn1)NC,1.7892,76.81,-0.1911,0.022,0.2131,0.148715,32.54,-435.277759,-435.26857,-435.267626,-435.312474,9
31260,CNc1cc[nH]c1OC,0.8635,80.14,-0.1634,0.0557,0.2191,0.15951100000000001,34.639,-419.213242,-419.203664,-419.20272,-419.248225,9
31261,CNc1c([nH]cn1)OC,2.4386,76.25,-0.1719,0.0411,0.213,0.148317,33.176,-435.277244,-435.267866,-435.266922,-435.312391,9
31262,CNc1c(cc[nH]1)OC,0.3987,80.03,-0.1772,0.051,0.2282,0.159776,34.278,-419.214845,-419.205346,-419.204402,-419.249973,9
31263,CNc1c(cco1)OC,0.7949,77.26,-0.1757,0.0346,0.2103,0.147097,33.063,-439.084674,-439.075308,-439.074364,-439.119857,9
31264,CNc1c(nc[nH]1)OC,1.7342,75.9,-0.1889,0.036,0.225,0.148647,32.792,-435.281719,-435.272429,-435.271485,-435.316751,9
31265,CNc1c(nco1)OC,1.1722,73.61,-0.185,0.0131,0.1982,0.135927,31.742,-455.151702,-455.142509,-455.141565,-455.187141,9
31266,CNc1ccoc1OC,0.7225,76.79,-0.1774,0.0312,0.2086,0.147195,32.986,-439.085352,-439.07601,-439.075065,-439.120548,9
31267,CNc1c(ocn1)OC,1.6641,73.09,-0.186,0.0138,0.1998,0.135918,31.744,-455.150037,-455.140878,-455.139933,-455.184984,9
31268,COc1c(ocn1)CN,1.1744,71.82,-0.2081,0.0029,0.211,0.136779,31.493,-455.155769,-455.146702,-455.145758,-455.191208,9
31269,COc1c(cc[nH]1)CO,0.7928,76.1,-0.1912,0.0459,0.2371,0.147732,33.426,-439.098463,-439.089279,-439.088335,-439.13263,9
31270,COc1c(cco1)CO,0.8487,72.74,-0.1991,0.0303,0.2294,0.134911,32.175,-458.96902,-458.959814,-458.95887,-459.004554,9
31271,COc1c(nc[nH]1)CO,3.3673,71.3,-0.2111,0.0305,0.2416,0.136726,31.91,-455.161209,-455.152297,-455.151353,-455.195341,9
31272,COc1c(nco1)CO,2.9181,67.99,-0.2265,0.0033,0.2298,0.123983,30.655,-475.032676,-475.02381,-475.022866,-475.067653,9
31273,COc1cc[nH]c1CO,0.9732,77.38,-0.179,0.0414,0.2204,0.147674,33.423,-439.098545,-439.08928,-439.088335,-439.133336,9
31274,COc1c([nH]cn1)CO,2.5585,73.31,-0.19,0.0285,0.2185,0.136514,31.973,-455.165781,-455.156702,-455.155758,-455.200547,9
31275,COc1ccoc1CO,3.154,71.91,-0.2031,0.0153,0.2184,0.135328,31.924,-458.965749,-458.95674,-458.955795,-459.000857,9
31276,COc1c(ocn1)CO,1.7332,69.08,-0.2177,-0.0062,0.2116,0.124086,30.671,-475.035093,-475.026251,-475.025307,-475.069703,9
31277,COc1cc[nH]c1OC,1.1552,76.36,-0.1705,0.0546,0.2252,0.146941,33.612,-439.087076,-439.077641,-439.076697,-439.122065,9
31278,COc1ccoc1OC,1.5736,71.88,-0.1925,0.0286,0.2211,0.134642,31.894,-458.957798,-458.948764,-458.947819,-458.99242,9
31279,COc1c(nc[nH]1)OC,2.0044,72.48,-0.1798,0.0387,0.2185,0.135841,32.082,-455.153353,-455.144145,-455.143201,-455.188366,9
31280,COc1c(ocn1)OC,1.3471,69.18,-0.2024,0.0069,0.2093,0.123252,30.608,-475.023147,-475.01416,-475.013216,-475.058287,9
31281,c1nc(c(o1)CN)CO,3.6724,70.91,-0.2324,0.0008,0.2332,0.137385,31.49,-455.160363,-455.15152,-455.150575,-455.194977,9
31282,c1c[nH]c(c1CO)CO,2.9651,76.88,-0.1946,0.0396,0.2342,0.147955,33.571,-439.10466,-439.095373,-439.094429,-439.139648,9
31283,c1coc(c1CO)CO,2.3149,71.42,-0.2154,0.0121,0.2274,0.136738,31.115,-458.978487,-458.970146,-458.969202,-459.011761,9
31284,c1[nH]c(c(n1)CO)CO,2.5284,71.12,-0.2204,0.0168,0.2372,0.137494,31.88,-455.171093,-455.162269,-455.161325,-455.205384,9
31285,c1nc(c(o1)CO)CO,2.3191,67.01,-0.2419,-0.0088,0.2331,0.124596,30.84,-475.038557,-475.029825,-475.028881,-475.072954,9
31286,CCc1cc[nH]c1C#C,1.495,90.49,-0.197,0.0034,0.2004,0.14756,33.804,-364.830966,-364.821909,-364.820965,-364.865664,9
31287,CCc1cc[nH]c1C#N,4.2621,83.75,-0.2275,-0.0186,0.2089,0.137713,31.335,-380.936985,-380.928425,-380.927481,-380.97093,9
31288,CCc1c([nH]cn1)C#C,2.7322,85.94,-0.2121,-0.0073,0.2049,0.136367,32.372,-380.892123,-380.883381,-380.882437,-380.925947,9
31289,CCc1c([nH]cn1)C#N,3.3209,79.42,-0.2441,-0.0303,0.2138,0.126287,30.022,-396.996688,-396.988348,-396.987404,-397.030501,9
31290,CCc1ccoc1C#C,1.2265,86.38,-0.2115,-0.016,0.1956,0.135095,32.292,-384.69687,-384.688156,-384.687212,-384.730798,9
31291,CCc1ccoc1C#N,4.8312,79.61,-0.2443,-0.0394,0.2049,0.125023,29.974,-400.80053,-400.792219,-400.791275,-400.834334,9
31292,CCc1c(ocn1)C#C,0.8878,81.94,-0.2282,-0.0282,0.2,0.123833,30.98,-400.75961,-400.751126,-400.750182,-400.793231,9
31293,CCc1c(ocn1)C#N,2.9029,74.39,-0.2626,-0.0507,0.2118,0.113522,28.773,-416.859716,-416.851631,-416.850687,-416.893488,9
31294,CNc1cc[nH]c1C#C,0.9832,89.47,-0.1704,0.0114,0.1818,0.136053,33.863,-380.870939,-380.86184,-380.860895,-380.904721,9
31295,CNc1cc[nH]c1C#N,4.297,82.6,-0.1941,-0.0083,0.1857,0.126277,31.364,-396.978196,-396.969593,-396.968649,-397.011678,9
31296,CNc1c([nH]cn1)C#C,1.7309,85.37,-0.1779,0.0023,0.1802,0.124797,32.476,-396.93587,-396.926959,-396.926015,-396.96964,9
31297,CNc1c([nH]cn1)C#N,3.1205,78.65,-0.2023,-0.0177,0.1846,0.114929,30.026,-413.042144,-413.033692,-413.032748,-413.075731,9
31298,CNc1ccoc1C#C,2.3351,85.59,-0.1843,-0.0069,0.1773,0.123647,32.231,-400.737598,-400.728837,-400.727893,-400.771217,9
31299,CNc1ccoc1C#N,5.5462,78.68,-0.2102,-0.0274,0.1828,0.113747,29.849,-416.842899,-416.83458,-416.833636,-416.876301,9
31300,CNc1c(ocn1)C#C,1.405,81.64,-0.1925,-0.0177,0.1748,0.112345,31.001,-416.803659,-416.795018,-416.794074,-416.837344,9
31301,CNc1c(ocn1)C#N,3.991,74.86,-0.219,-0.0385,0.1805,0.102354,28.652,-432.907799,-432.899564,-432.89862,-432.941401,9
31302,COc1cc[nH]c1C#C,1.957,85.01,-0.1843,0.0077,0.192,0.123848,32.317,-400.742173,-400.733479,-400.732535,-400.775589,9
31303,COc1cc[nH]c1C#N,5.554,78.07,-0.2134,-0.014,0.1994,0.114029,29.793,-416.848734,-416.840529,-416.839585,-416.8819,9
31304,COc1c([nH]cn1)C#C,2.0798,80.72,-0.1946,-0.0032,0.1915,0.112606,30.893,-416.808836,-416.800336,-416.799392,-416.842214,9
31305,COc1c([nH]cn1)C#N,4.4902,73.92,-0.2245,-0.0255,0.1989,0.102772,28.384,-432.91403,-432.906021,-432.905077,-432.94713,9
31306,COc1ccoc1C#C,2.6702,81.28,-0.1981,-0.0125,0.1856,0.111288,30.798,-420.607256,-420.598841,-420.597896,-420.640604,9
31307,COc1ccoc1C#N,6.46,74.23,-0.2299,-0.0354,0.1945,0.101397,28.348,-436.711429,-436.703484,-436.70254,-436.744504,9
31308,COc1c(ocn1)C#C,0.8872,77.08,-0.2098,-0.0252,0.1846,0.100033,29.495,-436.674827,-436.666563,-436.665619,-436.708162,9
31309,COc1c(ocn1)C#N,4.8199,70.17,-0.2426,-0.0488,0.1937,0.090082,27.098,-452.777453,-452.769647,-452.768702,-452.810515,9
31310,c1nc(c(o1)C#N)CN,3.6357,71.34,-0.2532,-0.0476,0.2056,0.102726,28.326,-432.90015,-432.892149,-432.891205,-432.933479,9
31311,C#Cc1c(cc[nH]1)CO,1.3324,83.72,-0.1993,-0.0001,0.1992,0.124121,32.452,-400.749113,-400.740334,-400.73939,-400.783119,9
31312,c1c[nH]c(c1CO)C#N,3.4086,76.89,-0.2288,-0.0221,0.2067,0.114153,30.032,-416.85487,-416.846533,-416.845589,-416.888656,9
31313,C#Cc1c(nc[nH]1)CO,4.4205,78.28,-0.2215,-0.0169,0.2045,0.11318,30.74,-416.812542,-416.804162,-416.803217,-416.846225,9
31314,c1[nH]c(c(n1)CO)C#N,4.1322,71.5,-0.2485,-0.033,0.2155,0.102787,28.684,-432.914482,-432.906421,-432.905477,-432.948112,9
31315,C#Cc1c(cco1)CO,1.7284,79.5,-0.214,-0.0197,0.1943,0.111525,30.995,-420.614705,-420.606212,-420.605268,-420.64845,9
31316,c1coc(c1CO)C#N,4.2935,72.68,-0.2457,-0.0433,0.2024,0.101427,28.694,-436.71794,-436.709853,-436.708909,-436.751516,9
31317,C#Cc1c(nco1)CO,1.6909,74.04,-0.2351,-0.0342,0.2009,0.100259,29.667,-436.676931,-436.668686,-436.667742,-436.710513,9
31318,c1nc(c(o1)C#N)CO,3.5381,67.54,-0.2677,-0.0559,0.2118,0.09007,27.45,-452.778611,-452.770789,-452.769845,-452.811793,9
31319,CCc1cc[nH]c1C=O,2.7648,84.51,-0.2249,-0.0413,0.1836,0.148661,31.724,-402.015553,-402.006897,-402.005953,-402.049698,9
31320,CCc1c([nH]cn1)C=O,1.0273,79.73,-0.2422,-0.052,0.1902,0.13724,30.483,-418.07553,-418.06706,-418.066115,-418.109518,9
31321,CCc1ccoc1C=O,4.4651,80.18,-0.2418,-0.0539,0.188,0.135738,30.66,-421.874989,-421.866468,-421.865523,-421.909168,9
31322,CCc1c(ocn1)C=O,2.6303,75.52,-0.2596,-0.0659,0.1937,0.124348,29.458,-437.936975,-437.928636,-437.927692,-437.970855,9
31323,CNc1cc[nH]c1C=O,3.684,84.08,-0.1933,-0.0291,0.1642,0.137149,31.799,-418.057273,-418.048584,-418.04764,-418.090801,9
31324,CNc1c([nH]cn1)C=O,2.1308,79.88,-0.2018,-0.0367,0.1651,0.125815,30.504,-434.121891,-434.113316,-434.112372,-434.155551,9
31325,CNc1ccoc1C=O,5.8437,79.98,-0.2095,-0.0406,0.1689,0.124281,30.634,-437.917962,-437.90941,-437.908466,-437.951541,9
31326,CNc1c(ocn1)C=O,4.3918,75.88,-0.2187,-0.0496,0.1691,0.112952,29.389,-453.984046,-453.97558,-453.974635,-454.017858,9
31327,COc1cc[nH]c1C=O,4.2693,78.82,-0.2116,-0.0337,0.1779,0.12505,30.167,-437.930163,-437.92186,-437.920916,-437.963429,9
31328,COc1c([nH]cn1)C=O,2.6724,74.35,-0.2228,-0.0436,0.1792,0.11373,28.839,-453.995848,-453.987687,-453.986743,-454.029135,9
31329,COc1ccoc1C=O,6.0456,74.68,-0.2283,-0.0472,0.1811,0.112141,29.033,-457.788892,-457.780728,-457.779783,-457.822195,9
31330,COc1c(ocn1)C=O,4.2719,70.35,-0.2412,-0.0585,0.1827,0.100799,27.797,-473.855794,-473.847741,-473.846797,-473.889155,9
31331,c1c[nH]c(c1CO)C=O,2.408,77.69,-0.2257,-0.0437,0.182,0.125105,30.424,-437.933351,-437.924922,-437.923978,-437.967242,9
31332,c1[nH]c(c(n1)CO)C=O,2.1078,71.45,-0.2452,-0.0551,0.1901,0.114168,28.981,-453.995109,-453.98706,-453.986116,-454.028251,9
31333,c1coc(c1CO)C=O,4.4031,73.29,-0.2424,-0.0574,0.185,0.112089,29.402,-457.79259,-457.784282,-457.783338,-457.826429,9
31334,c1nc(c(o1)C=O)CO,2.821,67.31,-0.2575,-0.0682,0.1893,0.101116,28.053,-473.855532,-473.847564,-473.84662,-473.888743,9
31335,CCc1ccn2c1CC2,1.9604,88.42,-0.1923,0.0561,0.2485,0.172461,31.947,-366.022046,-366.01343,-366.012485,-366.056514,9
31336,CCc1c2n(cn1)CC2,3.6585,83.13,-0.2065,0.0444,0.2509,0.16129,30.606,-382.081585,-382.073256,-382.072311,-382.115789,9
31337,CNc1ccn2c1CC2,1.4502,86.13,-0.1636,0.0523,0.2159,0.161348,31.524,-382.057252,-382.048826,-382.047881,-382.090841,9
31338,CNc1c2n(cn1)CC2,3.3276,82.1,-0.1701,0.0453,0.2154,0.150178,30.237,-398.120657,-398.112399,-398.111455,-398.154148,9
31339,COc1ccn2c1CC2,1.3051,81.92,-0.1781,0.0541,0.2321,0.148776,30.343,-401.932441,-401.924129,-401.923185,-401.967677,9
31340,COc1c2n(cn1)CC2,2.8593,77.79,-0.1873,0.0396,0.2268,0.137844,28.936,-417.997392,-417.989436,-417.988491,-418.030487,9
31341,c1cn2c(c1CO)CC2,2.19,81.75,-0.1971,0.0518,0.2489,0.149013,30.604,-401.940802,-401.932406,-401.931462,-401.975409,9
31342,c1nc(c2n1CC2)CO,5.2159,76.36,-0.218,0.0316,0.2496,0.138379,28.938,-418.003763,-417.995875,-417.994931,-418.037162,9
31343,CCC1=CC(=N)N=CN1,6.3721,84.82,-0.2043,-0.0132,0.1911,0.150023,31.537,-398.177549,-398.169101,-398.168157,-398.211061,9
31344,CCC1=CC(=N)N=CO1,3.9385,80.46,-0.2328,-0.0265,0.2062,0.137407,30.164,-418.048438,-418.040267,-418.039323,-418.08174,9
31345,CCc1cc(=O)cc[nH]1,6.7979,82.91,-0.2099,-0.0076,0.2022,0.149469,31.6,-402.01794,-402.009558,-402.008614,-402.051389,9
31346,CCc1cc(=O)cco1,4.4125,78.64,-0.2304,-0.0319,0.1985,0.136701,30.312,-421.884362,-421.876206,-421.875262,-421.917612,9
31347,CCc1cc(=O)nc[nH]1,7.9187,78.25,-0.2266,-0.0211,0.2055,0.13772,30.479,-418.074912,-418.066644,-418.0657,-418.10842,9
31348,CCc1cc(=O)nco1,5.6736,74.08,-0.248,-0.0413,0.2068,0.124891,29.318,-437.943718,-437.935641,-437.934697,-437.977089,9
31349,CCC1=NC(=N)C=CO1,3.8,79.63,-0.2337,-0.0244,0.2094,0.137289,30.278,-418.049656,-418.041442,-418.040498,-418.083194,9
31350,CCC1=NC(=N)N=CN1,6.8887,79.12,-0.226,-0.0283,0.1977,0.137855,30.634,-414.233875,-414.225435,-414.224491,-414.268,9
31351,CCC1=NC(=N)N=CO1,4.6294,75.29,-0.2559,-0.0389,0.217,0.125435,29.26,-434.105462,-434.09733,-434.096386,-434.139218,9
31352,CCc1[nH]ccc(=O)n1,7.2928,77.7,-0.2263,-0.0195,0.2068,0.137398,30.687,-418.07751,-418.069164,-418.06822,-418.111269,9
31353,CCc1nc(=O)cco1,5.1386,73.66,-0.2462,-0.0405,0.2057,0.124763,29.431,-437.9448,-437.936671,-437.935727,-437.978472,9
31354,CCc1nc(=O)nco1,5.8094,68.69,-0.264,-0.0511,0.2129,0.11267,28.523,-454.003271,-453.995181,-453.994237,-454.037218,9
31355,CNC1=CC(=N)N=CO1,5.3676,79.51,-0.2052,-0.0202,0.185,0.126117,29.952,-434.093663,-434.085429,-434.084484,-434.127008,9
31356,CNc1cc(=O)cc[nH]1,7.7245,81.04,-0.2007,0.001,0.2017,0.137979,31.528,-418.06047,-418.052019,-418.051074,-418.093839,9
31357,CNc1cc(=O)cco1,5.8485,77.5,-0.215,-0.0167,0.1983,0.125271,30.27,-437.931141,-437.922859,-437.921915,-437.964417,9
31358,CNc1cc(=O)nc[nH]1,9.177,76.64,-0.2129,-0.0106,0.2023,0.126254,30.431,-434.118464,-434.110124,-434.10918,-434.151895,9
31359,CNc1cc(=O)nco1,7.3605,73.23,-0.2253,-0.0271,0.1983,0.11346,29.296,-453.991734,-453.98351,-453.982565,-454.025212,9
31360,CNC1=NC(=N)C=CO1,5.2494,78.22,-0.2179,-0.0123,0.2056,0.126148,30.042,-434.103858,-434.095528,-434.094584,-434.137437,9
31361,CNC1=[NH+]C(=N)N=C[N-]1,5.2907,78.14,-0.217,-0.025,0.192,0.127346,30.023,-430.302901,-430.294484,-430.29354,-430.33701,9
31362,CNC1=NC(=N)N=CO1,6.0614,74.17,-0.2291,-0.0291,0.1999,0.11435,28.979,-450.160512,-450.15227,-450.151326,-450.19436,9
31363,CNc1[nH]ccc(=O)n1,7.9442,75.55,-0.2193,-0.0111,0.2082,0.126261,30.679,-434.129237,-434.120843,-434.119899,-434.162438,9
31364,CNc1nc(=O)cco1,6.043,71.51,-0.2348,-0.0259,0.2089,0.113545,29.344,-454.00266,-453.994364,-453.99342,-454.036441,9
31365,CNc1[nH]cnc(=O)n1,9.2624,71.0,-0.2346,-0.0226,0.212,0.114362,29.665,-450.186262,-450.177872,-450.176928,-450.219979,9
31366,CNc1nc(=O)nco1,7.3637,67.18,-0.2525,-0.0376,0.215,0.101793,28.228,-470.061707,-470.053494,-470.05255,-470.096122,9
31367,COC1=CC(=N)N=CN1,5.8507,76.88,-0.2014,-0.0097,0.1917,0.126504,29.888,-434.098261,-434.090225,-434.089281,-434.131029,9
31368,COC1=CC(=N)N=CO1,5.3271,74.42,-0.2187,-0.0285,0.1902,0.113387,28.711,-453.965492,-453.957438,-453.956493,-453.999475,9
31369,COc1cc(=O)cc[nH]1,8.1063,76.65,-0.2084,-0.0056,0.2028,0.125199,30.33,-437.930942,-437.922674,-437.92173,-437.965055,9
31370,COc1cc(=O)cco1,5.8202,72.55,-0.2274,-0.0259,0.2015,0.112818,28.797,-457.803129,-457.795185,-457.794241,-457.836258,9
31371,COc1cc(=O)nc[nH]1,9.0953,72.16,-0.2257,-0.0188,0.2069,0.113514,29.176,-453.987937,-453.979822,-453.978877,-454.021715,9
31372,COc1cc(=O)nco1,6.7959,68.23,-0.2459,-0.0373,0.2086,0.100971,27.841,-473.862679,-473.854804,-473.85386,-473.895927,9
31373,COC1=NC(=N)C=CN1,5.2056,76.36,-0.2063,-0.0073,0.199,0.12656,29.921,-434.110221,-434.102122,-434.101178,-434.143077,9
31374,COC1=NC(=N)C=CO1,2.8428,71.91,-0.2346,-0.0228,0.2119,0.114113,28.363,-453.977558,-453.969798,-453.968853,-454.010163,9
31375,COC1=NC(=N)N=CN1,6.011,72.0,-0.2257,-0.024,0.2017,0.114808,28.774,-450.164679,-450.156685,-450.15574,-450.197831,9
31376,COC1=NC(=N)N=CO1,3.4709,67.74,-0.2525,-0.0392,0.2133,0.10234,27.327,-470.034147,-470.026485,-470.02554,-470.066926,9
31377,COc1[nH]ccc(=O)n1,6.2749,70.66,-0.23,-0.0193,0.2107,0.11429,28.861,-454.008671,-454.000762,-453.999818,-454.041431,9
31378,COc1nc(=O)cco1,3.8308,66.35,-0.249,-0.0377,0.2113,0.101637,27.507,-473.873978,-473.866312,-473.865368,-473.906614,9
31379,COc1nc(=O)nco1,5.0778,61.91,-0.2675,-0.0503,0.2173,0.089813,26.494,-489.931999,-489.924404,-489.92346,-489.964922,9
31380,c1c([nH]cnc1=O)CN,8.629,74.72,-0.2224,-0.0208,0.2016,0.127542,29.418,-434.120596,-434.112719,-434.111775,-434.153415,9
31381,c1coc(nc1=O)CN,4.26,69.41,-0.2507,-0.0446,0.2061,0.113927,28.992,-453.987791,-453.979732,-453.978788,-454.021178,9
31382,[NH3+]CC1=NC(=O)N=C[N-]1,6.7438,69.35,-0.2565,-0.0527,0.2037,0.115909,28.203,-450.192382,-450.184655,-450.183711,-450.225151,9
31383,OCC1=CC(=N)N=CN1,5.0546,77.26,-0.2091,-0.0211,0.188,0.127051,29.768,-434.099615,-434.09167,-434.090726,-434.132502,9
31384,OCC1=CC(=N)N=CO1,3.6608,72.33,-0.2379,-0.0312,0.2067,0.113956,28.81,-453.966328,-453.958495,-453.957551,-453.99916,9
31385,c1c[nH]c(cc1=O)CO,7.8828,75.65,-0.2089,-0.0079,0.201,0.125496,30.572,-437.933917,-437.925579,-437.924635,-437.967479,9
31386,c1coc(cc1=O)CO,4.2592,70.72,-0.2347,-0.0365,0.1983,0.113285,28.949,-457.802482,-457.794669,-457.793725,-457.835217,9
31387,c1c(ocnc1=O)CO,5.1595,66.17,-0.2523,-0.0458,0.2065,0.101396,27.997,-473.861377,-473.85363,-473.852686,-473.894261,9
31388,OCC1=NC(=N)C=CN1,5.6701,76.53,-0.2188,-0.0242,0.1947,0.12654,29.914,-434.103055,-434.095083,-434.094139,-434.135932,9
31389,OCC1=NC(=N)C=CO1,3.2117,72.05,-0.2478,-0.0363,0.2114,0.113764,28.774,-453.97132,-453.963509,-453.962565,-454.004102,9
31390,OCC1=NC(=N)N=CN1,6.6601,72.13,-0.2403,-0.0424,0.1979,0.114656,28.824,-450.15616,-450.148277,-450.147332,-450.189331,9
31391,OCC1=NC(=N)N=CO1,4.2486,67.8,-0.2701,-0.052,0.2181,0.101876,27.758,-470.026639,-470.018917,-470.017973,-470.059618,9
31392,c1coc(nc1=O)CO,4.9899,66.35,-0.2624,-0.0533,0.2091,0.101252,27.888,-473.866638,-473.858937,-473.857993,-473.899462,9
31393,c1nc(=O)nc(o1)CO,4.9192,61.85,-0.2797,-0.0646,0.2151,0.089241,26.982,-489.922768,-489.915072,-489.914128,-489.956061,9
31394,CCC1=CC(=N)OC=C1,3.5778,85.39,-0.2091,-0.0402,0.1689,0.148574,31.443,-401.991826,-401.98348,-401.982535,-402.025229,9
31395,CCC1=CC(=N)OC=N1,1.7443,80.93,-0.2327,-0.0507,0.182,0.137043,30.329,-418.053074,-418.044895,-418.043951,-418.086315,9
31396,CCc1cc[nH]c(=O)c1,4.2213,83.21,-0.2122,-0.0319,0.1804,0.149686,31.165,-402.032086,-402.023865,-402.02292,-402.065346,9
31397,CCc1cc(=O)[nH]cn1,2.486,78.75,-0.2396,-0.0415,0.1981,0.138161,29.976,-418.090618,-418.082567,-418.081623,-418.123742,9
31398,CCc1ccoc(=O)c1,4.9657,79.22,-0.2331,-0.052,0.1811,0.136446,30.41,-421.896476,-421.888298,-421.887354,-421.929823,9
31399,CCc1cc(=O)ocn1,3.1836,74.82,-0.2602,-0.0629,0.1973,0.12486,29.349,-437.956907,-437.948878,-437.947933,-437.990104,9
31400,CCC1=NC(=N)NC=N1,2.2953,78.93,-0.2315,-0.0481,0.1834,0.138378,30.164,-414.24615,-414.237999,-414.237054,-414.279349,9
31401,CCC1=NC(=N)OC=C1,4.6927,80.29,-0.2306,-0.0564,0.1742,0.136265,30.671,-418.044884,-418.036571,-418.035627,-418.078479,9
31402,CCC1=NC(=N)OC=N1,2.9756,75.34,-0.2578,-0.0669,0.1909,0.124736,29.577,-434.108075,-434.099932,-434.098987,-434.141476,9
31403,CCc1cc[nH]c(=O)n1,5.504,78.46,-0.234,-0.0473,0.1866,0.137517,30.325,-418.086333,-418.078155,-418.077211,-418.119709,9
31404,CCc1nc[nH]c(=O)n1,3.968,73.46,-0.2605,-0.0574,0.2031,0.125959,29.177,-434.146877,-434.138874,-434.13793,-434.18005,9
31405,CCc1ccoc(=O)n1,5.6224,74.44,-0.2589,-0.0678,0.191,0.124109,29.691,-437.950447,-437.942282,-437.941338,-437.983972,9
31406,CCc1ncoc(=O)n1,3.6959,69.55,-0.283,-0.0791,0.2039,0.112523,28.651,-454.0127,-454.004683,-454.003739,-454.04605,9
31407,CNC1=CC(=N)OC=C1,5.154,84.79,-0.186,-0.0245,0.1614,0.13714,31.553,-418.038715,-418.030251,-418.029307,-418.072063,9
31408,CNC1=CC(=N)OC=N1,3.4962,81.1,-0.1984,-0.0344,0.164,0.125646,30.306,-434.104631,-434.096242,-434.095298,-434.138364,9
31409,CNc1cc[nH]c(=O)c1,5.343,81.28,-0.1987,-0.0106,0.1881,0.138193,31.438,-418.081987,-418.073652,-418.072708,-418.114884,9
31410,CNc1cc(=O)[nH]cn1,3.6916,78.23,-0.2072,-0.0246,0.1825,0.126724,30.033,-434.143821,-434.135541,-434.134597,-434.177329,9
31411,CNc1ccoc(=O)c1,6.8022,77.37,-0.213,-0.0267,0.1862,0.124759,30.776,-437.94934,-437.940777,-437.939833,-437.984044,9
31412,CNc1cc(=O)ocn1,5.2886,75.07,-0.2212,-0.04,0.1812,0.113553,29.283,-454.012507,-454.004241,-454.003297,-454.046852,9
31413,CNC1=NC(=N)OC=C1,5.8393,78.77,-0.2132,-0.0317,0.1816,0.125221,30.712,-434.105497,-434.096907,-434.095963,-434.139936,9
31414,CNC1=NC(=N)OC=N1,4.3285,75.96,-0.226,-0.0453,0.1807,0.114293,29.026,-450.170292,-450.162153,-450.161209,-450.203774,9
31415,CNc1cc[nH]c(=O)n1,6.1188,76.97,-0.2231,-0.0231,0.2,0.126332,30.432,-434.146444,-434.137937,-434.136993,-434.181026,9
31416,CNc1nc[nH]c(=O)n1,4.3912,72.22,-0.2434,-0.0334,0.21,0.115302,28.836,-450.211702,-450.203566,-450.202621,-450.245529,9
31417,CNc1ccoc(=O)n1,7.0656,72.97,-0.2455,-0.0398,0.2057,0.113294,29.581,-454.013411,-454.005073,-454.004128,-454.047423,9
31418,CNc1ncoc(=O)n1,5.3315,68.45,-0.2618,-0.0501,0.2117,0.102061,28.214,-470.080578,-470.072478,-470.071534,-470.114604,9
31419,COC1=CC(=N)NC=N1,4.1414,79.19,-0.2007,-0.031,0.1697,0.126409,29.638,-434.106257,-434.098274,-434.097329,-434.13905,9
31420,COC1=CC(=N)OC=C1,3.0329,77.87,-0.2054,-0.0302,0.1752,0.125182,29.737,-437.913799,-437.905942,-437.904997,-437.946289,9
31421,COC1=CC(=N)OC=N1,3.4412,75.33,-0.2171,-0.0481,0.169,0.113281,28.813,-453.976417,-453.968481,-453.967537,-454.009331,9
31422,COc1cc[nH]c(=O)c1,3.3704,76.11,-0.2118,-0.0215,0.1902,0.126244,29.494,-437.9545,-437.946753,-437.945809,-437.98682,9
31423,COc1cc(=O)[nH]cn1,4.0942,72.95,-0.2266,-0.0383,0.1883,0.114544,28.346,-454.016333,-454.008594,-454.00765,-454.048916,9
31424,COc1ccoc(=O)c1,4.6432,72.12,-0.2311,-0.0403,0.1907,0.113107,28.676,-457.819723,-457.812047,-457.811103,-457.852088,9
31425,COc1cc(=O)ocn1,4.4661,69.27,-0.2437,-0.057,0.1867,0.101197,27.83,-473.883085,-473.875327,-473.874382,-473.915802,9
31426,COC1=NC(=N)NC=N1,1.0271,72.12,-0.2303,-0.0404,0.1899,0.115589,28.074,-450.177624,-450.169981,-450.169037,-450.210052,9
31427,COC1=NC(=N)OC=C1,3.6886,73.36,-0.2294,-0.0453,0.1841,0.113416,28.736,-453.978752,-453.970919,-453.969974,-454.011509,9
31428,COC1=NC(=N)OC=N1,1.7661,68.53,-0.2526,-0.058,0.1947,0.102026,27.495,-470.040179,-470.032543,-470.031598,-470.072797,9
31429,COc1cc[nH]c(=O)n1,4.3114,71.81,-0.2349,-0.0367,0.1982,0.114617,28.412,-454.020417,-454.012719,-454.011775,-454.052888,9
31430,COc1nc[nH]c(=O)n1,2.6358,66.86,-0.2656,-0.0488,0.2168,0.10322,27.093,-470.079606,-470.072109,-470.071164,-470.111978,9
31431,COc1ccoc(=O)n1,4.7842,67.81,-0.2595,-0.055,0.2045,0.101328,27.706,-473.885313,-473.877645,-473.876701,-473.917942,9
31432,COc1ncoc(=O)n1,2.8558,63.05,-0.2896,-0.0677,0.2218,0.089873,26.543,-489.946236,-489.938731,-489.937787,-489.978775,9
31433,NCC1=NC(=N)NC=N1,2.6605,74.85,-0.2362,-0.0527,0.1835,0.127744,29.64,-430.28869,-430.280572,-430.279628,-430.321996,9
31434,OCC1=CC(=N)OC=C1,4.7878,78.03,-0.2079,-0.0371,0.1708,0.124751,30.318,-437.910809,-437.902617,-437.901673,-437.944007,9
31435,OCC1=CC(=N)OC=N1,2.1432,73.18,-0.2427,-0.0614,0.1813,0.113798,28.766,-453.97305,-453.965262,-453.964318,-454.005902,9
31436,c1c[nH]c(=O)cc1CO,5.3591,75.95,-0.2109,-0.0284,0.1825,0.125839,30.07,-437.95099,-437.942903,-437.941959,-437.984102,9
31437,c1c(nc[nH]c1=O)CO,2.9634,71.12,-0.2485,-0.0537,0.1948,0.114876,28.371,-454.011413,-454.003759,-454.002815,-454.044189,9
31438,c1coc(=O)cc1CO,6.2002,72.01,-0.2321,-0.049,0.183,0.112607,29.297,-457.81551,-457.807497,-457.806553,-457.848582,9
31439,c1c(ncoc1=O)CO,3.0126,66.82,-0.2644,-0.0657,0.1987,0.101348,28.068,-473.876783,-473.869091,-473.868147,-473.909425,9
31440,OCC1=NC(=N)NC=N1,3.7282,72.22,-0.2449,-0.0619,0.183,0.115214,28.467,-450.169425,-450.161748,-450.160804,-450.201978,9
31441,OCC1=NC(=N)OC=C1,5.2693,73.66,-0.2437,-0.0698,0.1739,0.113111,28.861,-453.968675,-453.9609,-453.959956,-454.001496,9
31442,OCC1=NC(=N)OC=N1,4.0539,68.79,-0.2711,-0.0805,0.1906,0.101488,27.933,-470.030437,-470.022749,-470.021805,-470.063199,9
31443,c1c[nH]c(=O)nc1CO,6.5895,71.9,-0.2337,-0.0475,0.1861,0.113695,29.12,-453.998805,-453.990787,-453.989843,-454.032137,9
31444,c1[nH]c(=O)nc(n1)CO,5.235,66.85,-0.2666,-0.0714,0.1953,0.102805,27.442,-470.07019,-470.06268,-470.061736,-470.102673,9
31445,c1coc(=O)nc1CO,5.4672,67.93,-0.2699,-0.0815,0.1884,0.100914,27.902,-473.873616,-473.865977,-473.865033,-473.906366,9
31446,c1nc(nc(=O)o1)CO,3.6038,63.17,-0.2813,-0.0928,0.1885,0.089204,27.042,-489.934436,-489.926852,-489.925908,-489.967172,9
31447,CCc1cc(c[nH]1)C#C,3.0037,90.8,-0.1983,0.0186,0.2169,0.147607,33.831,-364.830705,-364.821693,-364.820749,-364.864789,9
31448,CCc1cc(c[nH]1)C#N,6.7179,84.03,-0.2254,-0.0035,0.2219,0.137746,31.329,-380.93929,-380.930743,-380.929798,-380.973174,9
31449,CCc1cc(co1)C#C,1.0033,86.05,-0.2155,-0.004,0.2116,0.135076,32.389,-384.699254,-384.690516,-384.689572,-384.733067,9
31450,CCc1cc(co1)C#N,4.7298,79.62,-0.243,-0.0275,0.2155,0.125022,30.069,-400.805354,-400.797029,-400.796084,-400.838982,9
31451,CCc1[nH]cc(n1)C#C,4.0794,86.11,-0.2099,0.0091,0.219,0.136138,32.491,-380.890489,-380.881692,-380.880748,-380.924734,9
31452,CCc1[nH]cc(n1)C#N,7.5558,79.47,-0.2421,-0.0145,0.2276,0.126085,30.121,-396.997111,-396.988728,-396.987784,-397.031454,9
31453,CCc1nc(co1)C#C,1.7348,81.43,-0.2291,-0.0146,0.2146,0.123596,31.16,-400.760199,-400.751648,-400.750704,-400.794089,9
31454,CCc1nc(co1)C#N,5.3653,75.1,-0.2629,-0.0392,0.2237,0.113411,28.935,-416.864202,-416.856046,-416.855102,-416.897894,9
31455,CNc1cc(c[nH]1)C#C,2.7271,87.31,-0.1903,0.0199,0.2101,0.13633,33.289,-380.867721,-380.858768,-380.857824,-380.901758,9
31456,CNc1cc(c[nH]1)C#N,6.5855,80.78,-0.2112,-0.002,0.2091,0.126428,30.844,-396.976444,-396.96793,-396.966986,-397.010364,9
31457,CNc1cc(co1)C#C,2.1749,83.75,-0.1869,0.0033,0.1902,0.123648,32.269,-400.738471,-400.729685,-400.728741,-400.772306,9
31458,CNc1cc(co1)C#N,5.8425,77.5,-0.2059,-0.0195,0.1863,0.113551,30.016,-416.845201,-416.83681,-416.835866,-416.878848,9
31459,CNc1[nH]cc(n1)C#C,4.5309,83.58,-0.1886,0.0142,0.2029,0.124718,32.382,-396.932875,-396.924076,-396.923132,-396.966515,9
31460,CNc1[nH]cc(n1)C#N,8.3073,77.03,-0.2117,-0.0085,0.2032,0.114642,30.078,-413.040151,-413.031773,-413.030829,-413.073563,9
31461,CNc1nc(co1)C#C,2.5866,79.05,-0.2029,-0.0047,0.1982,0.112333,31.009,-416.805599,-416.797022,-416.796078,-416.839093,9
31462,CNc1nc(co1)C#N,6.514,72.8,-0.2257,-0.0286,0.1971,0.102111,28.845,-432.910515,-432.902301,-432.901356,-432.943861,9
31463,COc1cc(c[nH]1)C#C,2.4576,82.56,-0.1878,0.019,0.2067,0.123743,32.476,-400.744889,-400.736165,-400.735221,-400.778297,9
31464,COc1cc(c[nH]1)C#N,6.2087,76.14,-0.2115,-0.0035,0.208,0.113911,29.941,-416.853394,-416.845159,-416.844215,-416.886541,9
31465,COc1cc(co1)C#C,1.7544,78.89,-0.2014,-0.0019,0.1996,0.111053,31.034,-420.611865,-420.603274,-420.602329,-420.646011,9
31466,COc1cc(co1)C#N,5.5357,72.67,-0.2239,-0.0258,0.1981,0.100989,28.723,-436.717739,-436.709568,-436.708624,-436.751572,9
31467,COc1[nH]cc(n1)C#C,2.9033,78.09,-0.2012,0.0083,0.2095,0.112539,31.004,-416.811019,-416.802551,-416.801607,-416.844241,9
31468,COc1[nH]cc(n1)C#N,6.548,71.77,-0.2296,-0.0155,0.2141,0.102522,28.615,-432.917531,-432.909509,-432.908565,-432.950529,9
31469,COc1nc(co1)C#C,3.2254,74.24,-0.2212,-0.0127,0.2084,0.099858,29.594,-436.674591,-436.666329,-436.665385,-436.707862,9
31470,COc1nc(co1)C#N,6.6239,68.03,-0.2496,-0.0379,0.2117,0.089683,27.37,-452.778262,-452.770398,-452.769453,-452.811323,9
31471,C#Cc1coc(n1)CN,1.4776,76.76,-0.233,-0.0184,0.2147,0.112858,30.65,-416.801553,-416.79309,-416.792146,-416.835286,9
31472,c1c(nc(o1)CN)C#N,6.0215,71.19,-0.2609,-0.0405,0.2204,0.102567,28.44,-432.901566,-432.893495,-432.892551,-432.93506,9
31473,C#Cc1cc([nH]c1)CO,3.4179,83.67,-0.1991,0.019,0.218,0.124313,32.297,-400.750929,-400.742264,-400.74132,-400.784463,9
31474,c1c(c[nH]c1CO)C#N,7.6503,76.78,-0.2266,-0.004,0.2226,0.114032,30.069,-416.855052,-416.846666,-416.845721,-416.889175,9
31475,C#Cc1cc(oc1)CO,1.0307,78.03,-0.222,-0.0101,0.2119,0.11174,30.944,-420.616873,-420.60846,-420.607516,-420.650373,9
31476,c1c(coc1CO)C#N,4.0777,71.68,-0.2492,-0.0331,0.2161,0.101613,28.667,-436.722382,-436.714373,-436.713429,-436.755692,9
31477,C#Cc1c[nH]c(n1)CO,4.0125,78.52,-0.2092,0.0111,0.2203,0.112643,31.132,-416.811012,-416.802457,-416.801513,-416.844706,9
31478,c1c(nc([nH]1)CO)C#N,7.747,71.88,-0.2412,-0.0124,0.2288,0.10256,28.786,-432.917717,-432.909562,-432.908618,-432.951358,9
31479,C#Cc1coc(n1)CO,2.5294,73.45,-0.2401,-0.0261,0.214,0.099752,29.902,-436.67894,-436.670435,-436.669491,-436.714117,9
31480,c1c(nc(o1)CO)C#N,4.2436,67.26,-0.2725,-0.0499,0.2226,0.089707,27.68,-452.781321,-452.773358,-452.772414,-452.814707,9
31481,Cc1cc([nH]c1C)CO,1.0243,85.58,-0.1905,0.0356,0.2261,0.170369,36.044,-403.196236,-403.186111,-403.185167,-403.232371,9
31482,Cc1cc(oc1C)CO,2.0191,80.98,-0.2081,0.017,0.2251,0.157855,34.805,-423.066654,-423.056837,-423.055893,-423.101963,9
31483,Cc1c(oc(n1)CN)C,2.172,79.65,-0.2196,0.0148,0.2344,0.159165,34.463,-419.255264,-419.245455,-419.244511,-419.290634,9
31484,Cc1c(nc([nH]1)CO)C,2.9336,80.77,-0.1966,0.038,0.2346,0.158836,34.949,-419.259061,-419.249147,-419.248203,-419.29448,9
31485,Cc1c(oc(n1)CO)C,3.2379,76.31,-0.2271,0.0069,0.2339,0.146246,33.667,-439.13356,-439.123901,-439.122957,-439.168643,9
31486,Cc1c(cc([nH]1)CO)N,1.5464,82.06,-0.175,0.0359,0.2109,0.159465,35.883,-419.239563,-419.229548,-419.228604,-419.275188,9
31487,Cc1c(cc(o1)CO)N,2.251,77.72,-0.1887,0.0192,0.2079,0.147019,34.584,-439.110234,-439.10059,-439.099646,-439.145185,9
31488,Cc1c(nc(o1)CN)N,2.6083,77.21,-0.1926,0.0104,0.2031,0.148503,34.147,-435.300897,-435.291269,-435.290324,-435.336262,9
31489,Cc1c(nc([nH]1)CO)N,2.3836,77.49,-0.1745,0.0376,0.2121,0.148087,34.67,-435.306124,-435.296371,-435.295426,-435.341048,9
31490,Cc1c(nc(o1)CO)N,3.2227,73.11,-0.1993,0.0086,0.2079,0.135319,33.519,-455.179833,-455.17022,-455.169275,-455.214974,9
31491,Cc1cc([nH]c1N)CO,1.6596,81.94,-0.1811,0.0401,0.2212,0.159696,35.685,-419.241277,-419.231435,-419.230491,-419.276353,9
31492,Cc1c([nH]c(n1)CO)N,2.4149,76.88,-0.1909,0.0396,0.2306,0.14787,34.66,-435.302991,-435.293171,-435.292227,-435.338287,9
31493,Cc1cc(oc1N)CO,2.5576,78.11,-0.1828,0.0276,0.2104,0.146904,34.663,-439.112377,-439.102667,-439.101723,-439.147422,9
31494,Cc1c(oc(n1)CO)N,2.7075,74.26,-0.1977,0.0101,0.2077,0.135584,33.391,-455.17637,-455.166899,-455.165955,-455.211499,9
31495,Cc1c(cc([nH]1)CO)O,0.6958,78.05,-0.1792,0.033,0.2122,0.146881,35.075,-439.118478,-439.108656,-439.107712,-439.153715,9
31496,Cc1c(cc(o1)CO)O,1.0547,73.84,-0.1949,0.0173,0.2122,0.134246,33.718,-458.987136,-458.977593,-458.976649,-459.022051,9
31497,Cc1c(nc(o1)CN)O,0.6081,72.53,-0.2053,0.0096,0.2149,0.135982,33.067,-455.18167,-455.172298,-455.171354,-455.216955,9
31498,Cc1c(nc([nH]1)CO)O,3.0346,73.45,-0.1827,0.0334,0.2161,0.135818,33.53,-455.187798,-455.17841,-455.177466,-455.222294,9
31499,Cc1c(nc(o1)CO)O,1.5888,69.16,-0.2129,0.0016,0.2145,0.122932,32.383,-475.059309,-475.049978,-475.049034,-475.094335,9
31500,Cc1cc([nH]c1O)CO,1.7753,77.74,-0.1798,0.0428,0.2226,0.146902,34.983,-439.119532,-439.109772,-439.108828,-439.154835,9
31501,Cc1c([nH]c(n1)CO)O,2.1422,73.11,-0.1928,0.031,0.2238,0.135513,33.712,-455.181676,-455.172169,-455.171225,-455.216726,9
31502,CC1=C([O-])OC(C[NH3+])=C1,6.0164,83.32,-0.2295,-0.078,0.1515,0.142688,38.325,-439.135309,-439.123651,-439.122707,-439.175135,9
31503,CCc1cc(c([nH]1)C)C,1.6797,92.84,-0.1817,0.0504,0.2321,0.193411,37.685,-367.273576,-367.26305,-367.262106,-367.310066,9
31504,CCc1cc(c(o1)C)C,0.3621,88.57,-0.197,0.0304,0.2273,0.181134,36.187,-387.147632,-387.137548,-387.136604,-387.18311,9
31505,CCc1cc(c([nH]1)N)C,0.8749,88.39,-0.1832,0.0548,0.238,0.182682,37.253,-383.318659,-383.30835,-383.307406,-383.354499,9
31506,CCc1cc(c(o1)N)C,0.799,84.55,-0.1992,0.0291,0.2283,0.170244,35.837,-403.193585,-403.183639,-403.182695,-403.228945,9
31507,CCc1cc(c([nH]1)O)C,0.6109,84.7,-0.1701,0.0596,0.2297,0.169813,36.713,-403.196668,-403.186412,-403.185468,-403.232593,9
31508,CCc1cc(c([nH]1)C)N,1.4407,89.19,-0.1686,0.0505,0.2192,0.182507,37.499,-383.316869,-383.306446,-383.305502,-383.352972,9
31509,CCc1cc(c(o1)C)N,1.3242,85.22,-0.1793,0.0334,0.2128,0.170339,35.946,-403.19099,-403.181084,-403.18014,-403.22612,9
31510,CCc1cc(c(o1)N)N,1.0301,81.28,-0.1795,0.0329,0.2124,0.159948,35.303,-419.238609,-419.229153,-419.228209,-419.272886,9
31511,CCc1cc(c([nH]1)O)N,1.0703,80.99,-0.1646,0.0531,0.2177,0.159128,36.353,-419.238252,-419.228326,-419.227382,-419.273191,9
31512,CCc1cc(c(o1)O)N,0.3179,77.17,-0.1787,0.0334,0.212,0.147044,34.6,-439.113213,-439.103772,-439.102828,-439.147578,9
31513,CCc1cc(c([nH]1)C)O,1.6252,85.16,-0.1717,0.0481,0.2197,0.16983,36.776,-403.196012,-403.185714,-403.18477,-403.231958,9
31514,CCc1cc(c(o1)C)O,1.6085,81.11,-0.1876,0.0276,0.2152,0.157566,35.164,-423.068667,-423.05879,-423.057846,-423.103964,9
31515,CCc1cc(c([nH]1)N)O,0.7584,80.55,-0.1736,0.0525,0.2262,0.159218,36.254,-419.240225,-419.230187,-419.229243,-419.2757,9
31516,CCc1cc(c(o1)N)O,0.8017,77.72,-0.174,0.0357,0.2097,0.146816,34.765,-439.112051,-439.102453,-439.101509,-439.146746,9
31517,CCc1cc(c([nH]1)O)O,1.2555,76.68,-0.1681,0.0551,0.2232,0.146717,35.386,-439.116601,-439.106975,-439.106031,-439.151132,9
31518,CCc1nc(c(o1)C)C,1.4837,83.97,-0.2152,0.0172,0.2325,0.169878,34.974,-403.21372,-403.203863,-403.202919,-403.249086,9
31519,CCc1nc(c(o1)N)C,2.2599,79.97,-0.2181,0.0159,0.234,0.158913,34.681,-419.258807,-419.249095,-419.248151,-419.293943,9
31520,CCc1[nH]c(c(n1)C)O,2.2814,80.34,-0.1858,0.0471,0.233,0.158578,35.341,-419.260166,-419.250218,-419.249274,-419.295904,9
31521,CCc1nc(c(o1)C)N,1.4092,80.8,-0.1885,0.0184,0.2068,0.15903,34.759,-419.260234,-419.250456,-419.249511,-419.295597,9
31522,CCc1nc(c(o1)N)N,2.0659,76.85,-0.188,0.0194,0.2074,0.14857,34.202,-435.306536,-435.297246,-435.296302,-435.340925,9
31523,CCc1[nH]c(c(n1)N)O,1.2895,76.36,-0.1855,0.0453,0.2308,0.148722,34.208,-435.308602,-435.299297,-435.298353,-435.343276,9
31524,CCc1[nH]c(c(n1)O)C,2.7156,81.07,-0.1834,0.0365,0.2199,0.159346,34.837,-419.267591,-419.257955,-419.257011,-419.302824,9
31525,CCc1nc(c(o1)C)O,0.9311,76.79,-0.2013,0.0118,0.2131,0.14679,33.535,-439.140457,-439.13107,-439.130125,-439.175307,9
31526,CCc1[nH]c(c(n1)O)N,1.6426,76.3,-0.1858,0.0405,0.2263,0.148616,34.374,-435.311318,-435.301861,-435.300917,-435.346464,9
31527,CCc1nc(c(o1)N)O,1.9756,72.74,-0.2041,0.0113,0.2154,0.135902,33.234,-455.1834,-455.17426,-455.173316,-455.217798,9
31528,CCc1[nH]c(c(n1)O)O,1.5702,72.79,-0.1728,0.0405,0.2132,0.135344,34.229,-455.185774,-455.176189,-455.175245,-455.220789,9
31529,Cc1cc([nH]c1C)NC,1.2497,89.4,-0.1724,0.0553,0.2277,0.182201,37.115,-383.310373,-383.299946,-383.299002,-383.346594,9
31530,Cc1cc(oc1C)NC,1.1705,86.23,-0.1687,0.0467,0.2154,0.169845,35.907,-403.186399,-403.176342,-403.175398,-403.221713,9
31531,Cc1cc(oc1N)NC,1.7919,82.29,-0.1701,0.0458,0.216,0.159138,35.491,-419.232482,-419.222707,-419.221763,-419.267212,9
31532,Cc1cc([nH]c1O)NC,0.3666,80.97,-0.1655,0.0604,0.2259,0.158506,36.153,-419.232963,-419.222757,-419.221813,-419.269037,9
31533,Cc1cc(oc1O)NC,2.4296,78.03,-0.1686,0.0473,0.2159,0.146315,34.696,-439.108083,-439.098337,-439.097393,-439.143081,9
31534,Cc1c(cc([nH]1)NC)N,1.5523,85.58,-0.1637,0.0541,0.2179,0.171278,36.896,-399.35349,-399.343142,-399.342198,-399.389627,9
31535,Cc1c(cc(o1)NC)N,0.8154,82.69,-0.1591,0.0528,0.2119,0.159074,35.674,-419.23012,-419.220232,-419.219287,-419.265069,9
31536,CNc1cc(c(o1)N)N,1.1139,78.84,-0.1597,0.0526,0.2122,0.148712,35.003,-435.278023,-435.268611,-435.267667,-435.312135,9
31537,CNc1cc(c([nH]1)O)N,1.483,77.67,-0.1518,0.0569,0.2087,0.148122,35.715,-435.275296,-435.265671,-435.264727,-435.30937,9
31538,CNc1cc(c(o1)O)N,1.1573,74.4,-0.161,0.0498,0.2108,0.135876,34.207,-455.151371,-455.142002,-455.141058,-455.185603,9
31539,Cc1c(cc([nH]1)NC)O,1.7924,81.65,-0.1668,0.0519,0.2187,0.158542,36.211,-419.23279,-419.222527,-419.221583,-419.268848,9
31540,Cc1c(cc(o1)NC)O,2.4884,78.5,-0.1643,0.0482,0.2125,0.146227,34.976,-439.107826,-439.097921,-439.096977,-439.143021,9
31541,CNc1cc(c([nH]1)N)O,1.4181,77.02,-0.1675,0.0575,0.2251,0.147938,35.744,-435.276628,-435.266656,-435.265711,-435.311948,9
31542,CNc1cc(c(o1)N)O,2.353,74.17,-0.1645,0.0511,0.2156,0.135372,34.757,-455.150917,-455.141204,-455.14026,-455.18568,9
31543,CNc1cc(c([nH]1)O)O,1.5691,72.92,-0.1668,0.0558,0.2226,0.135458,34.778,-455.15293,-455.143399,-455.142455,-455.187459,9
31544,CNc1cc(c(o1)O)O,2.7867,70.28,-0.1663,0.0466,0.2129,0.122665,33.745,-475.025641,-475.016096,-475.015152,-475.060408,9
31545,Cc1c(oc(n1)NC)C,1.5753,81.56,-0.1867,0.0406,0.2273,0.158719,34.753,-419.25945,-419.249662,-419.248718,-419.294101,9
31546,Cc1c(oc(n1)NC)N,2.7066,77.66,-0.1877,0.0399,0.2276,0.147886,34.341,-435.30403,-435.294464,-435.293519,-435.338421,9
31547,Cc1c([nH]c(n1)NC)O,2.0752,77.16,-0.1673,0.0571,0.2243,0.147295,35.014,-435.300741,-435.290757,-435.289813,-435.336303,9
31548,Cc1c(nc(o1)NC)N,1.9242,78.21,-0.1692,0.0454,0.2146,0.147846,34.572,-435.306046,-435.296317,-435.295373,-435.340668,9
31549,CNc1nc(c(o1)N)N,2.4806,74.28,-0.1696,0.0475,0.2171,0.137452,33.968,-451.352927,-451.343709,-451.342764,-451.386635,9
31550,CNc1[nH]c(c(n1)N)O,1.5364,73.12,-0.1675,0.0614,0.2288,0.137508,33.853,-451.348783,-451.339485,-451.33854,-451.383212,9
31551,CNc1nc(c(o1)O)N,1.2623,69.99,-0.17,0.0449,0.215,0.124678,33.021,-471.224406,-471.215237,-471.214293,-471.258329,9
31552,Cc1c(nc([nH]1)NC)O,3.4177,77.74,-0.1641,0.0582,0.2222,0.147832,34.833,-435.309168,-435.299466,-435.298522,-435.343713,9
31553,Cc1c(nc(o1)NC)O,2.1972,74.21,-0.1787,0.0405,0.2193,0.135606,33.384,-455.186499,-455.177139,-455.176195,-455.220613,9
31554,CNc1[nH]c(c(n1)O)N,2.3276,73.06,-0.1653,0.0632,0.2285,0.137213,34.345,-451.352808,-451.343368,-451.342423,-451.386962,9
31555,CNc1nc(c(o1)N)O,2.9726,70.21,-0.1808,0.0407,0.2215,0.124808,33.05,-471.230088,-471.221033,-471.220089,-471.263705,9
31556,CNc1[nH]c(c(n1)O)O,2.3113,69.26,-0.157,0.0593,0.2163,0.123819,34.08,-471.225788,-471.215992,-471.215047,-471.261115,9
31557,Cc1cc([nH]c1C)OC,0.9619,85.2,-0.17,0.0643,0.2343,0.169756,36.231,-403.187793,-403.177654,-403.17671,-403.223054,9
31558,Cc1cc(oc1C)OC,1.04,81.35,-0.1814,0.044,0.2254,0.157218,34.733,-423.060584,-423.050654,-423.04971,-423.097247,9
31559,Cc1cc([nH]c1N)OC,0.214,80.53,-0.1711,0.0667,0.2378,0.15886,35.889,-419.232526,-419.222514,-419.22157,-419.267615,9
31560,Cc1cc(oc1N)OC,1.9695,77.44,-0.183,0.043,0.2259,0.146402,34.373,-439.106733,-439.097055,-439.096111,-439.143502,9
31561,Cc1cc([nH]c1O)OC,0.4426,76.41,-0.1599,0.0604,0.2203,0.145914,35.394,-439.109381,-439.099337,-439.098392,-439.144661,9
31562,Cc1c(cc([nH]1)OC)N,1.261,81.65,-0.1569,0.0698,0.2267,0.158769,36.163,-419.23094,-419.220879,-419.219935,-419.26578,9
31563,Cc1c(cc(o1)OC)N,1.3115,77.82,-0.1702,0.05,0.2202,0.146424,34.517,-439.104512,-439.094768,-439.093823,-439.139888,9
31564,COc1cc(c(o1)N)N,1.8419,74.01,-0.1709,0.0498,0.2207,0.136064,33.861,-455.152387,-455.143144,-455.1422,-455.186755,9
31565,COc1cc(c([nH]1)O)N,0.7223,73.01,-0.158,0.0612,0.2192,0.135513,34.791,-455.151422,-455.141895,-455.140951,-455.185457,9
31566,COc1cc(c(o1)O)N,0.8558,69.75,-0.1739,0.0428,0.2166,0.123172,33.064,-475.02563,-475.016397,-475.015453,-475.060384,9
31567,Cc1c(cc([nH]1)OC)O,1.9293,77.48,-0.1625,0.0659,0.2284,0.145907,35.437,-439.109943,-439.099793,-439.098849,-439.145877,9
31568,Cc1c(cc(o1)OC)O,0.9639,73.66,-0.1767,0.0451,0.2218,0.133723,33.71,-458.982216,-458.972548,-458.971604,-459.0175,9
31569,COc1cc(c([nH]1)N)O,1.6605,72.7,-0.1641,0.0706,0.2346,0.1354,34.94,-455.153544,-455.143786,-455.142842,-455.188091,9
31570,COc1cc(c(o1)N)O,1.7834,69.78,-0.1788,0.0447,0.2235,0.122942,33.384,-475.025643,-475.016334,-475.01539,-475.060173,9
31571,COc1cc(c([nH]1)O)O,1.5809,68.53,-0.159,0.0649,0.2239,0.122783,34.108,-475.028875,-475.01944,-475.018496,-475.062877,9
31572,Cc1c(nc([nH]1)OC)C,1.9956,80.63,-0.1866,0.0562,0.2428,0.158697,34.837,-419.259256,-419.249414,-419.24847,-419.294059,9
31573,Cc1c(oc(n1)OC)C,0.4131,76.63,-0.2048,0.034,0.2388,0.146525,33.222,-439.132977,-439.123531,-439.122587,-439.167363,9
31574,Cc1c([nH]c(n1)OC)N,1.3595,75.97,-0.188,0.0577,0.2457,0.147756,34.517,-435.303262,-435.293492,-435.292547,-435.338114,9
31575,Cc1c(oc(n1)OC)N,3.7194,72.79,-0.2065,0.032,0.2385,0.135366,33.03,-455.17423,-455.164951,-455.164007,-455.208441,9
31576,Cc1c([nH]c(n1)OC)O,1.9275,72.19,-0.1866,0.0548,0.2414,0.134698,33.883,-455.179205,-455.169395,-455.168451,-455.21465,9
31577,Cc1c(nc([nH]1)OC)N,1.6936,77.1,-0.1676,0.0575,0.2251,0.147777,34.667,-435.305618,-435.295785,-435.294841,-435.340415,9
31578,Cc1c(nc(o1)OC)N,1.4201,73.31,-0.1824,0.0389,0.2213,0.135641,33.043,-455.179317,-455.169936,-455.168992,-455.213667,9
31579,COc1[nH]c(c(n1)N)N,1.5595,72.58,-0.1665,0.0644,0.2309,0.13708,34.317,-451.349492,-451.33999,-451.339046,-451.38362,9
31580,COc1nc(c(o1)N)N,1.049,69.47,-0.1831,0.0406,0.2237,0.125228,32.439,-471.226627,-471.217757,-471.216813,-471.260045,9
31581,COc1[nH]c(c(n1)N)O,1.1478,68.73,-0.1664,0.0582,0.2246,0.124302,33.479,-471.224519,-471.215145,-471.214201,-471.258565,9
31582,COc1nc(c(o1)O)N,2.2324,65.29,-0.1833,0.0384,0.2218,0.112146,31.722,-491.09477,-491.085886,-491.084941,-491.128511,9
31583,Cc1c(nc([nH]1)OC)O,1.8699,73.16,-0.175,0.0564,0.2314,0.135549,33.542,-455.18694,-455.177519,-455.176575,-455.221117,9
31584,Cc1c(nc(o1)OC)O,1.4587,69.36,-0.194,0.0333,0.2273,0.123373,31.857,-475.059247,-475.050232,-475.049288,-475.093078,9
31585,COc1[nH]c(c(n1)O)N,0.7536,68.42,-0.177,0.0605,0.2375,0.124855,33.083,-471.230388,-471.221195,-471.220251,-471.264257,9
31586,COc1nc(c(o1)N)O,1.5152,65.47,-0.1967,0.0331,0.2297,0.112552,31.522,-491.103176,-491.094467,-491.093523,-491.1365,9
31587,COc1[nH]c(c(n1)O)O,0.8843,64.44,-0.1646,0.065,0.2296,0.111322,33.014,-491.103816,-491.094196,-491.093251,-491.138689,9
31588,c1c(oc(c1N)N)CO,2.3196,73.82,-0.1857,0.0233,0.209,0.136581,33.913,-455.157067,-455.147919,-455.146975,-455.191005,9
31589,C(c1[nH]c(c(n1)N)N)O,1.4802,73.64,-0.1868,0.0305,0.2173,0.137931,33.758,-451.351428,-451.342177,-451.341233,-451.385658,9
31590,C(c1nc(c(o1)N)N)O,1.9628,70.52,-0.197,0.0088,0.2057,0.125199,32.708,-471.222873,-471.213796,-471.212852,-471.257225,9
31591,c1c([nH]c(c1O)N)CO,1.36,73.84,-0.1776,0.0365,0.2141,0.136155,34.646,-455.162587,-455.152962,-455.152018,-455.197429,9
31592,c1c(oc(c1O)N)CO,1.9714,70.59,-0.1837,0.0212,0.2049,0.123468,33.416,-475.031863,-475.022538,-475.021594,-475.066329,9
31593,C(c1[nH]c(c(n1)O)N)O,1.9662,68.84,-0.1853,0.0361,0.2214,0.125074,33.086,-471.231101,-471.221886,-471.220942,-471.265401,9
31594,C(c1nc(c(o1)N)O)O,2.0855,66.84,-0.196,-0.0006,0.1953,0.112303,32.045,-491.10036,-491.091249,-491.090304,-491.135277,9
31595,c1c([nH]c(c1N)O)CO,1.9493,73.79,-0.1786,0.0422,0.2208,0.13709,33.798,-455.165524,-455.156487,-455.155542,-455.199376,9
31596,C(c1[nH]c(c(n1)N)O)O,1.0535,69.17,-0.1924,0.0295,0.2219,0.125671,32.571,-471.2302,-471.221351,-471.220407,-471.264,9
31597,c1c(oc(c1N)O)CO,1.8997,69.85,-0.1881,0.0187,0.2069,0.123697,33.243,-475.03256,-475.023383,-475.022439,-475.066728,9
31598,[NH3+]CC1=CC(O)=C([O-])O1,0.9693,76.63,-0.2333,-0.0645,0.1688,0.120566,36.079,-475.065018,-475.054449,-475.053505,-475.10196,9
31599,C(c1nc(c(o1)N)O)N,0.9038,68.48,-0.2081,0.0092,0.2172,0.125133,32.75,-471.224716,-471.21563,-471.214686,-471.259186,9
31600,c1c([nH]c(c1O)O)CO,1.9734,69.89,-0.1772,0.0381,0.2154,0.123753,33.67,-475.039452,-475.030283,-475.029339,-475.073495,9
31601,C(c1[nH]c(c(n1)O)O)O,0.9044,65.7,-0.1794,0.0255,0.205,0.112326,32.551,-491.107238,-491.098148,-491.097204,-491.14136,9
31602,CCc1cc(cn1C)C,1.8174,91.96,-0.1877,0.0492,0.2369,0.19387,36.906,-367.262617,-367.252425,-367.251481,-367.298055,9
31603,CCc1cc(cn1C)N,1.8099,88.56,-0.1669,0.0494,0.2163,0.18294,36.873,-383.305753,-383.295679,-383.294735,-383.340809,9
31604,CCc1cc(cn1C)O,1.9281,83.85,-0.1773,0.0447,0.222,0.170325,35.96,-403.18378,-403.173868,-403.172923,-403.218836,9
31605,CCc1nc(cn1C)C,3.3517,87.23,-0.2027,0.0376,0.2403,0.182478,35.729,-383.328156,-383.31811,-383.317166,-383.363695,9
31606,CCc1nc(cn1C)N,2.9381,84.06,-0.1758,0.0389,0.2146,0.171813,35.524,-399.37547,-399.365663,-399.364719,-399.410551,9
31607,CCc1nc(cn1C)O,3.089,79.45,-0.1893,0.0325,0.2218,0.159611,34.214,-419.256591,-419.247145,-419.2462,-419.291393,9
31608,Cc1cc(n(c1)C)CO,0.8879,85.02,-0.1983,0.0316,0.2299,0.170953,35.337,-403.186776,-403.177051,-403.176107,-403.221414,9
31609,Cc1cn(c(n1)CO)C,2.4448,80.22,-0.2108,0.0201,0.231,0.159648,34.129,-419.250684,-419.241164,-419.24022,-419.28522,9
31610,Cn1cc(cc1CO)N,2.4757,81.09,-0.1736,0.0427,0.2163,0.159624,35.381,-419.225837,-419.216032,-419.215087,-419.261039,9
31611,Cn1cc(nc1CO)N,2.4536,77.02,-0.1825,0.0209,0.2034,0.148943,33.945,-435.297831,-435.28856,-435.287616,-435.331792,9
31612,Cn1cc(cc1CO)O,3.1709,76.41,-0.1766,0.0483,0.2249,0.146393,34.787,-439.101043,-439.091157,-439.090213,-439.136833,9
31613,Cn1cc(nc1CO)O,1.6373,72.48,-0.1968,0.0145,0.2112,0.136706,32.651,-455.178781,-455.169868,-455.168924,-455.212433,9
31614,Cc1cc(n(c1)C)NC,1.366,88.67,-0.1819,0.0531,0.235,0.182598,36.354,-383.301523,-383.291397,-383.290453,-383.336903,9
31615,CNc1cc(cn1C)N,1.5775,85.17,-0.1651,0.0546,0.2197,0.171745,36.249,-399.344841,-399.334891,-399.333947,-399.379838,9
31616,CNc1cc(cn1C)O,2.1223,80.53,-0.1746,0.0496,0.2242,0.159127,35.359,-419.222781,-419.212992,-419.212048,-419.257713,9
31617,CNc1nc(cn1C)O,2.7369,76.05,-0.182,0.0402,0.2222,0.148683,33.54,-435.297805,-435.288579,-435.287635,-435.331853,9
31618,Cc1cc(n(c1)C)OC,1.2523,84.65,-0.1746,0.0633,0.2379,0.169941,35.553,-403.178843,-403.168796,-403.167852,-403.214237,9
31619,Cn1cc(cc1OC)N,1.3076,81.15,-0.1598,0.0671,0.2269,0.15905,35.492,-419.222042,-419.212122,-419.211178,-419.257147,9
31620,Cn1cc(cc1OC)O,2.2535,76.56,-0.1677,0.063,0.2308,0.146384,34.64,-439.09974,-439.089942,-439.088998,-439.134859,9
31621,Cc1cn(c(n1)OC)C,2.1188,80.19,-0.1909,0.0529,0.2439,0.15887,34.182,-419.250438,-419.240584,-419.23964,-419.285959,9
31622,Cn1cc(nc1OC)N,1.8443,76.74,-0.1681,0.0587,0.2268,0.148102,34.081,-435.297134,-435.287482,-435.286537,-435.331955,9
31623,Cn1cc(nc1OC)O,2.2823,72.23,-0.1799,0.0539,0.2338,0.135832,32.831,-455.17783,-455.168515,-455.167571,-455.212382,9
31624,CCC1=CN(C)C(=N)O1,3.27,81.9,-0.182,0.033,0.215,0.158864,34.009,-419.242837,-419.233268,-419.232324,-419.278308,9
31625,CCc1cn(c(=O)[nH]1)C,3.8161,80.25,-0.1846,0.0409,0.2255,0.15962,34.201,-419.278492,-419.268977,-419.268033,-419.313179,9
31626,CCc1cn(c(=O)o1)C,4.559,76.45,-0.2054,0.0267,0.2322,0.147303,32.613,-439.152623,-439.143459,-439.142515,-439.187069,9
31627,Cn1cc([nH]c1=O)CO,3.7754,73.29,-0.1941,0.0225,0.2166,0.13654,32.558,-455.199595,-455.190507,-455.189563,-455.233881,9
31628,CN1C=C(CO)OC1=N,2.2048,74.41,-0.192,0.0178,0.2099,0.135588,32.593,-455.161519,-455.152252,-455.151308,-455.196704,9
31629,Cn1cc(oc1=O)CO,3.75,68.95,-0.216,0.0119,0.2279,0.124021,31.183,-475.071119,-475.062254,-475.06131,-475.105344,9
31630,CNC1=CN(C)C(=N)O1,4.0572,79.01,-0.1678,0.0472,0.215,0.147491,33.76,-435.279187,-435.269641,-435.268697,-435.314356,9
31631,CNc1cn(c(=O)o1)C,5.0949,73.81,-0.1835,0.0445,0.228,0.135894,32.415,-455.189739,-455.180541,-455.179596,-455.224206,9
31632,COC1=CN(C)C(=N)O1,2.7996,74.32,-0.1798,0.041,0.2208,0.134855,32.579,-455.153064,-455.143678,-455.142733,-455.188367,9
31633,Cn1cc([nH]c1=O)OC,3.5336,72.54,-0.1864,0.0443,0.2308,0.135403,32.778,-455.186578,-455.177199,-455.176255,-455.221424,9
31634,Cn1cc(oc1=O)OC,3.7621,69.13,-0.1998,0.0364,0.2362,0.123339,31.182,-475.06326,-475.054286,-475.053342,-475.097674,9
31635,CCc1cc(n(c1)C)C,2.0179,92.09,-0.1877,0.0521,0.2399,0.193616,36.956,-367.263773,-367.25347,-367.252526,-367.299911,9
31636,CCc1cn(c(n1)C)C,3.4979,87.61,-0.2033,0.0377,0.241,0.182393,35.717,-383.329287,-383.319199,-383.318255,-383.365199,9
31637,CCc1cc(n(c1)C)N,1.7089,88.4,-0.1785,0.0558,0.2343,0.182927,36.644,-383.309074,-383.298997,-383.298053,-383.344486,9
31638,CCc1cc(n(c1)C)O,1.142,83.9,-0.1763,0.0616,0.2379,0.170153,36.025,-403.187819,-403.177786,-403.176842,-403.223379,9
31639,CCc1cn(c(n1)O)C,2.1954,79.53,-0.1951,0.0506,0.2457,0.159528,34.215,-419.260949,-419.251401,-419.250456,-419.296074,9
31640,Cc1cc(cn1C)CO,3.2029,84.37,-0.1939,0.0436,0.2375,0.170505,35.464,-403.184977,-403.175032,-403.174088,-403.220602,9
31641,Cn1cc(cc1N)CO,3.3457,80.71,-0.1844,0.0473,0.2317,0.159765,35.172,-419.230303,-419.220577,-419.219633,-419.2652,9
31642,Cn1cc(cc1O)CO,2.6945,76.2,-0.1827,0.0525,0.2352,0.147047,34.504,-439.108913,-439.099284,-439.09834,-439.143838,9
31643,Cc1nc(cn1C)CO,2.1626,79.87,-0.2018,0.04,0.2418,0.158695,34.553,-419.248048,-419.238067,-419.237122,-419.28404,9
31644,Cn1cc(nc1O)CO,0.8657,71.76,-0.1938,0.0539,0.2476,0.135831,33.043,-455.179403,-455.169952,-455.169008,-455.214674,9
31645,Cc1cc(cn1C)NC,1.4685,89.24,-0.1635,0.055,0.2185,0.182386,36.676,-383.301056,-383.290913,-383.289969,-383.33633,9
31646,Cc1nc(cn1C)NC,2.7253,85.12,-0.1707,0.0414,0.2121,0.171117,35.454,-399.370681,-399.360669,-399.359725,-399.406286,9
31647,CNc1cc(n(c1)C)N,0.7605,85.8,-0.157,0.0577,0.2147,0.171482,36.463,-399.34525,-399.335151,-399.334207,-399.380593,9
31648,CNc1cc(n(c1)C)O,0.7473,81.25,-0.1557,0.0669,0.2226,0.158679,35.906,-419.223916,-419.213827,-419.212883,-419.259496,9
31649,CNc1cn(c(n1)O)C,1.5274,76.6,-0.1676,0.0622,0.2298,0.148253,34.013,-435.30214,-435.292704,-435.29176,-435.336492,9
31650,Cc1cc(cn1C)OC,2.5101,84.75,-0.1798,0.0503,0.2301,0.169957,35.424,-403.175956,-403.166071,-403.165127,-403.210965,9
31651,Cc1nc(cn1C)OC,2.8847,80.86,-0.1844,0.0337,0.218,0.158644,34.199,-419.245643,-419.235756,-419.234812,-419.282114,9
31652,Cn1cc(cc1N)OC,2.0204,81.34,-0.1705,0.0524,0.223,0.159114,35.153,-419.220382,-419.21059,-419.209646,-419.255371,9
31653,Cn1cc(nc1N)OC,2.7939,76.98,-0.1741,0.0466,0.2206,0.148111,33.835,-435.294805,-435.285284,-435.284339,-435.329427,9
31654,Cn1cc(cc1O)OC,1.7629,76.88,-0.1664,0.0623,0.2287,0.146214,34.663,-439.098783,-439.088954,-439.08801,-439.134114,9
31655,Cn1cc(nc1O)OC,1.7199,72.6,-0.1785,0.0534,0.2319,0.135658,32.825,-455.176298,-455.166952,-455.166008,-455.211146,9
31656,CCc1cn(cc1C)C,1.7836,91.74,-0.1933,0.05,0.2433,0.193676,37.044,-367.261886,-367.251593,-367.250649,-367.297609,9
31657,CCc1cn(cc1N)C,1.7965,88.62,-0.1725,0.0528,0.2253,0.182776,36.942,-383.305491,-383.295314,-383.29437,-383.340875,9
31658,CCc1cn(cc1O)C,1.8488,84.24,-0.1835,0.0482,0.2317,0.17024,35.982,-403.183741,-403.173773,-403.172829,-403.218933,9
31659,Cc1cn(cc1CO)C,0.4862,84.37,-0.192,0.0535,0.2455,0.17001,35.813,-403.18138,-403.1712,-403.170256,-403.217481,9
31660,Cn1cc(c(c1)N)CO,1.0045,81.12,-0.173,0.056,0.229,0.159237,35.607,-419.224453,-419.214456,-419.213512,-419.260054,9
31661,Cn1cc(c(c1)O)CO,1.5995,76.75,-0.1844,0.0524,0.2368,0.146609,34.777,-439.102768,-439.092902,-439.091958,-439.138662,9
31662,Cc1cn(cc1NC)C,1.2785,89.34,-0.1672,0.0567,0.2239,0.182429,36.697,-383.30029,-383.290144,-383.2892,-383.335437,9
31663,CNc1cn(cc1N)C,1.7109,85.55,-0.1687,0.0528,0.2215,0.172025,36.069,-399.342146,-399.332306,-399.331362,-399.376872,9
31664,CNc1cn(cc1O)C,2.9213,80.77,-0.1818,0.0434,0.2252,0.159624,34.662,-419.22142,-419.211844,-419.2109,-419.256512,9
31665,Cc1cn(cc1OC)C,2.3,85.01,-0.1842,0.052,0.2362,0.169976,35.495,-403.175398,-403.165408,-403.164463,-403.210625,9
31666,Cn1cc(c(c1)OC)N,1.6686,81.15,-0.1756,0.05,0.2256,0.15915,35.229,-419.216146,-419.206349,-419.205405,-419.250949,9
31667,Cn1cc(c(c1)OC)O,2.7541,77.11,-0.1816,0.0505,0.2321,0.146743,34.317,-439.096095,-439.086551,-439.085607,-439.130617,9
31668,CCc1cc(c[nH]1)C=O,5.075,84.09,-0.2168,-0.0267,0.1901,0.148327,32.005,-402.011679,-402.002879,-402.001935,-402.045867,9
31669,CCc1cc(co1)C=O,3.6496,79.15,-0.2335,-0.0468,0.1867,0.135525,30.849,-421.877557,-421.868928,-421.867984,-421.911602,9
31670,CCc1[nH]cc(n1)C=O,6.8966,79.77,-0.2374,-0.0324,0.2051,0.136611,30.871,-418.069,-418.060359,-418.059414,-418.103877,9
31671,CCc1nc(co1)C=O,4.5668,75.01,-0.2534,-0.0515,0.2019,0.123999,29.694,-437.937081,-437.928661,-437.927717,-437.971166,9
31672,CNc1cc(c[nH]1)C=O,5.119,80.78,-0.2048,-0.026,0.1788,0.137056,31.464,-418.048771,-418.04004,-418.039096,-418.082916,9
31673,CNc1cc(co1)C=O,4.7545,76.96,-0.1976,-0.042,0.1556,0.124029,30.752,-437.916908,-437.908203,-437.907259,-437.951063,9
31674,CNc1[nH]cc(n1)C=O,7.4085,77.78,-0.2066,-0.0272,0.1794,0.125311,30.715,-434.112355,-434.103773,-434.102829,-434.146072,9
31675,CNc1nc(co1)C=O,4.9691,72.2,-0.2172,-0.0491,0.1681,0.112809,29.562,-453.986028,-453.977563,-453.976619,-454.01967,9
31676,COc1cc(c[nH]1)C=O,5.7735,76.92,-0.2005,-0.0276,0.1729,0.124055,30.782,-437.920025,-437.911359,-437.910415,-437.956692,9
31677,COc1cc(co1)C=O,3.8372,72.08,-0.2138,-0.0473,0.1666,0.111437,29.502,-457.79011,-457.781581,-457.780637,-457.825512,9
31678,COc1[nH]cc(n1)C=O,5.7455,72.27,-0.2251,-0.0331,0.192,0.113148,29.3,-453.990559,-453.982309,-453.981365,-454.023893,9
31679,COc1nc(co1)C=O,6.0951,68.12,-0.2437,-0.0522,0.1915,0.100258,28.116,-473.851425,-473.843297,-473.842353,-473.884938,9
31680,c1c(c[nH]c1CO)C=O,5.9566,76.86,-0.218,-0.0271,0.1908,0.12463,30.731,-437.92766,-437.919025,-437.918081,-437.962196,9
31681,c1c(coc1CO)C=O,2.5357,71.22,-0.2399,-0.0518,0.1881,0.112154,29.433,-457.794942,-457.786624,-457.78568,-457.828683,9
31682,c1c(nc([nH]1)CO)C=O,6.7299,72.19,-0.2367,-0.0315,0.2052,0.113126,29.528,-453.989661,-453.981264,-453.98032,-454.023656,9
31683,c1c(nc(o1)CO)C=O,4.4921,67.11,-0.2637,-0.0626,0.2011,0.100253,28.435,-473.855315,-473.847037,-473.846093,-473.88938,9
31684,CCc1ccn(c1)C=O,2.6954,83.75,-0.2254,-0.0337,0.1916,0.148188,31.562,-402.01422,-402.005605,-402.004661,-402.048104,9
31685,CCc1cn(cn1)C=O,3.0103,78.04,-0.2403,-0.0488,0.1915,0.13655,30.458,-418.071706,-418.063238,-418.062294,-418.105451,9
31686,CNc1ccn(c1)C=O,3.7921,82.63,-0.1903,-0.0275,0.1628,0.136857,31.429,-418.052379,-418.043787,-418.042843,-418.08597,9
31687,CNc1cn(cn1)C=O,3.5737,77.31,-0.1998,-0.0423,0.1575,0.125297,30.316,-434.115944,-434.107515,-434.106571,-434.149275,9
31688,COc1ccn(c1)C=O,2.7882,77.38,-0.2082,-0.0343,0.1739,0.124362,30.096,-437.925985,-437.91768,-437.916735,-437.959327,9
31689,COc1cn(cn1)C=O,1.8107,72.48,-0.2173,-0.0514,0.1659,0.112878,28.928,-453.988565,-453.980338,-453.979394,-454.021983,9
31690,c1cn(cc1CO)C=O,1.7297,75.65,-0.2304,-0.0386,0.1918,0.124896,30.131,-437.934339,-437.926071,-437.925127,-437.967753,9
31691,c1c(ncn1C=O)CO,2.9795,70.97,-0.2393,-0.0488,0.1905,0.112966,29.232,-453.990907,-453.982581,-453.981637,-454.024606,9
31692,CCc1cc([nH]c1)CC,1.7843,91.48,-0.1905,0.0497,0.2401,0.194739,36.462,-367.266606,-367.256708,-367.255764,-367.302227,9
31693,CCc1cc(oc1)CC,0.5789,87.27,-0.2074,0.0267,0.234,0.182303,34.993,-387.137867,-387.128249,-387.127305,-387.173224,9
31694,CCc1cc(c[nH]1)CO,2.9839,83.93,-0.1966,0.0416,0.2382,0.171577,34.942,-403.187658,-403.1781,-403.177156,-403.222948,9
31695,CCc1cc(co1)CO,1.7491,79.61,-0.2133,0.0201,0.2334,0.159096,33.524,-423.057737,-423.04848,-423.047536,-423.092569,9
31696,CCc1cc(c[nH]1)NC,1.3387,88.77,-0.1662,0.0547,0.2209,0.183255,36.369,-383.304315,-383.294445,-383.293501,-383.339609,9
31697,CCc1cc(co1)NC,1.4274,84.46,-0.1835,0.0337,0.2172,0.171037,34.74,-403.176275,-403.166802,-403.165858,-403.211007,9
31698,CCc1cc(c[nH]1)OC,2.335,84.41,-0.1826,0.0497,0.2323,0.17082,35.105,-403.179275,-403.169654,-403.16871,-403.214409,9
31699,CCc1cc(co1)OC,0.5351,80.17,-0.2004,0.0279,0.2283,0.158642,33.417,-423.050216,-423.041013,-423.040069,-423.084758,9
31700,CCc1cc([nH]c1)CO,2.1083,84.67,-0.1923,0.0409,0.2332,0.171432,34.926,-403.186919,-403.177358,-403.176413,-403.222115,9
31701,CCc1c[nH]c(n1)CO,3.0001,79.53,-0.2058,0.0378,0.2437,0.159962,33.776,-419.252154,-419.242745,-419.241801,-419.287269,9
31702,CCc1cc([nH]c1)NC,1.3996,87.9,-0.1809,0.0545,0.2355,0.183403,35.929,-383.303609,-383.293741,-383.292797,-383.339444,9
31703,CCc1cc([nH]c1)OC,1.1852,83.49,-0.1776,0.0635,0.2412,0.170933,35.091,-403.180949,-403.171357,-403.170413,-403.215809,9
31704,CCc1c[nH]c(n1)OC,1.9525,79.09,-0.1949,0.0548,0.2497,0.159769,33.705,-419.25221,-419.242847,-419.241903,-419.28688,9
31705,CCc1coc(n1)CN,1.7556,77.89,-0.2308,0.0122,0.243,0.16018,33.305,-419.244735,-419.235384,-419.23444,-419.279999,9
31706,CCc1cc(oc1)CO,1.4856,79.49,-0.2147,0.0175,0.2322,0.158979,33.555,-423.056043,-423.046742,-423.045798,-423.091199,9
31707,CCc1coc(n1)CO,2.7765,74.6,-0.2381,0.0039,0.242,0.147234,32.524,-439.122831,-439.113611,-439.112667,-439.157872,9
31708,CCc1cc(oc1)NC,1.4314,84.78,-0.1754,0.0439,0.2193,0.170874,34.864,-403.177017,-403.167366,-403.166422,-403.212367,9
31709,CCc1coc(n1)NC,1.5522,79.88,-0.1938,0.0398,0.2337,0.159593,33.66,-419.248514,-419.239083,-419.238139,-419.283471,9
31710,CCc1cc(oc1)OC,0.8075,80.17,-0.19,0.0403,0.2303,0.158332,33.635,-423.051164,-423.041727,-423.040783,-423.086695,9
31711,CCc1coc(n1)OC,2.4588,75.16,-0.2141,0.0314,0.2455,0.147087,32.293,-439.118524,-439.109378,-439.108433,-439.15332,9
31712,CCc1c[nH]c(n1)CC,3.1598,87.02,-0.2064,0.0389,0.2453,0.18339,35.15,-383.331787,-383.322079,-383.321135,-383.367993,9
31713,CCc1coc(n1)CC,0.9853,82.38,-0.2263,0.0147,0.241,0.17085,33.836,-403.203341,-403.193905,-403.192961,-403.238755,9
31714,CCc1[nH]cc(n1)CO,1.8289,79.46,-0.2051,0.0403,0.2453,0.159712,33.965,-419.250498,-419.240917,-419.239973,-419.286446,9
31715,CCc1nc(co1)CO,0.4419,75.3,-0.2258,0.0142,0.24,0.147219,32.633,-439.121948,-439.11263,-439.111686,-439.157348,9
31716,CCc1[nH]cc(n1)NC,2.4789,84.56,-0.1733,0.0447,0.218,0.172074,34.957,-399.373298,-399.363688,-399.362744,-399.408626,9
31717,CCc1nc(co1)NC,1.0039,80.17,-0.1909,0.0193,0.2102,0.159618,33.604,-419.2455,-419.236136,-419.235192,-419.280502,9
31718,CCc1[nH]cc(n1)OC,2.5419,80.0,-0.1871,0.0369,0.224,0.159635,33.639,-419.248177,-419.23875,-419.237806,-419.283683,9
31719,CCc1nc(co1)OC,0.8386,75.92,-0.2062,0.0096,0.2158,0.147153,32.292,-439.118239,-439.109044,-439.108099,-439.153541,9
31720,CNc1cc(c[nH]1)CO,2.843,80.54,-0.1858,0.0469,0.2327,0.160288,34.412,-419.224691,-419.215193,-419.214249,-419.259904,9
31721,CNc1cc(co1)CO,3.0279,77.24,-0.1808,0.0373,0.2181,0.147646,33.433,-439.097144,-439.087851,-439.086907,-439.131893,9
31722,CNc1cc([nH]c1)NC,0.8048,85.28,-0.1614,0.0595,0.2209,0.172059,35.791,-399.341236,-399.331452,-399.330508,-399.376418,9
31723,CNc1cc(oc1)NC,1.9657,81.84,-0.1646,0.0549,0.2194,0.159576,34.696,-419.215824,-419.206289,-419.205345,-419.250485,9
31724,CNc1cc(c[nH]1)OC,1.6716,80.93,-0.1756,0.0542,0.2298,0.159654,34.503,-419.216369,-419.206853,-419.205909,-419.251288,9
31725,CNc1cc(co1)OC,1.0215,77.64,-0.1736,0.0495,0.2231,0.147169,33.385,-439.090058,-439.080781,-439.079837,-439.124551,9
31726,CNc1cc([nH]c1)CO,0.9579,81.48,-0.1724,0.0389,0.2114,0.160338,34.641,-419.226738,-419.217348,-419.216404,-419.261291,9
31727,CNc1c[nH]c(n1)CO,1.7306,77.0,-0.1777,0.0309,0.2086,0.14896,33.373,-435.294542,-435.285369,-435.284425,-435.32887,9
31728,CNc1cc([nH]c1)OC,0.991,80.56,-0.1603,0.074,0.2344,0.159441,35.029,-419.218733,-419.209125,-419.208181,-419.253161,9
31729,CNc1c[nH]c(n1)OC,1.3553,76.36,-0.1676,0.0654,0.233,0.148302,33.634,-435.293242,-435.283854,-435.28291,-435.327576,9
31730,CNc1coc(n1)CN,2.4278,76.47,-0.1948,0.0111,0.2059,0.149069,33.012,-435.286137,-435.276912,-435.275968,-435.321101,9
31731,CNc1cc(oc1)CO,2.4341,76.82,-0.1897,0.0236,0.2132,0.147659,33.361,-439.094676,-439.085494,-439.08455,-439.129133,9
31732,CNc1coc(n1)CO,3.0719,72.28,-0.202,0.0091,0.2112,0.135918,32.372,-455.16496,-455.155762,-455.154817,-455.199753,9
31733,CNc1cc(oc1)OC,0.8485,77.13,-0.1763,0.0519,0.2282,0.147001,33.477,-439.090383,-439.081036,-439.080092,-439.125322,9
31734,CNc1coc(n1)OC,2.0003,72.72,-0.1869,0.0404,0.2273,0.13587,32.128,-455.161377,-455.152301,-455.151357,-455.195549,9
31735,CNc1[nH]cc(n1)CO,4.3509,76.55,-0.1855,0.0517,0.2372,0.148816,33.551,-435.293956,-435.284638,-435.283694,-435.32857,9
31736,CNc1nc(co1)CO,1.0518,72.72,-0.1936,0.0396,0.2332,0.136005,32.449,-455.166962,-455.157665,-455.156721,-455.201799,9
31737,CNc1c[nH]c(n1)NC,2.8808,81.42,-0.159,0.0654,0.2244,0.160575,34.944,-415.415136,-415.405457,-415.404513,-415.449823,9
31738,CNc1coc(n1)NC,1.5022,77.39,-0.1741,0.0482,0.2223,0.148372,33.484,-435.290975,-435.281609,-435.280665,-435.32535,9
31739,CNc1[nH]cc(n1)OC,3.3167,77.11,-0.1672,0.0589,0.2261,0.148082,33.696,-435.289633,-435.280127,-435.279183,-435.324549,9
31740,CNc1nc(co1)OC,2.2172,73.26,-0.1825,0.0386,0.2212,0.135824,32.243,-455.16373,-455.154481,-455.153537,-455.198536,9
31741,COc1cc(c[nH]1)CO,2.7618,76.06,-0.1838,0.0542,0.238,0.147788,33.553,-439.101967,-439.092737,-439.091793,-439.136389,9
31742,COc1cc(co1)CO,1.8855,72.51,-0.1959,0.0334,0.2294,0.135075,32.188,-458.971141,-458.962042,-458.961098,-459.006227,9
31743,COc1cc([nH]c1)OC,3.5778,76.9,-0.1735,0.0682,0.2416,0.146441,34.02,-439.088793,-439.079137,-439.078192,-439.124616,9
31744,COc1cc(oc1)OC,1.6837,72.92,-0.1883,0.0457,0.2339,0.134638,32.107,-458.964128,-458.955068,-458.954124,-458.998861,9
31745,COc1cc([nH]c1)CO,2.2587,77.45,-0.1834,0.0407,0.224,0.14763,33.498,-439.099471,-439.090277,-439.089333,-439.133772,9
31746,COc1c[nH]c(n1)CO,2.9376,72.68,-0.1864,0.0347,0.2211,0.136178,32.282,-455.168357,-455.159198,-455.158254,-455.203078,9
31747,COc1coc(n1)CN,1.4527,72.17,-0.2088,0.0061,0.2148,0.136373,31.756,-455.156095,-455.147013,-455.146068,-455.19107,9
31748,COc1cc(oc1)CO,2.1541,72.58,-0.2075,0.0182,0.2257,0.13531,31.982,-458.968397,-458.959516,-458.958572,-459.002594,9
31749,COc1coc(n1)CO,1.3873,68.11,-0.218,-0.0009,0.2171,0.123374,31.073,-475.037019,-475.027928,-475.026984,-475.072439,9
31750,COc1[nH]cc(n1)CO,0.6638,71.61,-0.1936,0.058,0.2516,0.136028,32.529,-455.170732,-455.161444,-455.1605,-455.205649,9
31751,COc1nc(co1)CO,1.2891,68.06,-0.2138,0.0311,0.2449,0.123501,31.081,-475.037056,-475.028045,-475.027101,-475.071709,9
31752,COc1c[nH]c(n1)OC,1.7411,71.99,-0.1784,0.0563,0.2346,0.135819,32.34,-455.167301,-455.158073,-455.157128,-455.20201,9
31753,COc1coc(n1)OC,1.6577,68.73,-0.1986,0.03,0.2285,0.123447,30.789,-475.03387,-475.024968,-475.024024,-475.068329,9
31754,c1c(nc(o1)CN)CO,1.9079,70.81,-0.2303,0.0117,0.242,0.136538,32.101,-455.163254,-455.154017,-455.153073,-455.19859,9
31755,c1c(c[nH]c1CO)CO,1.684,76.68,-0.2049,0.0281,0.2329,0.148544,33.284,-439.109895,-439.100759,-439.099815,-439.144655,9
31756,c1c(coc1CO)CO,0.134,71.9,-0.2203,0.0119,0.2322,0.135712,32.118,-458.975834,-458.966875,-458.965931,-459.010427,9
31757,c1c(nc([nH]1)CO)CO,1.871,72.02,-0.2045,0.0387,0.2432,0.136251,32.586,-455.170806,-455.161492,-455.160548,-455.206148,9
31758,c1c(nc(o1)CO)CO,1.9439,67.25,-0.2437,-0.0033,0.2404,0.12391,31.142,-475.04181,-475.032851,-475.031907,-475.076713,9
31759,CCc1cc2n(c1)CC2,1.9505,89.42,-0.1923,0.0554,0.2477,0.172432,31.972,-366.022389,-366.013783,-366.012839,-366.05662,9
31760,CCc1cn2c(n1)CC2,3.4376,84.74,-0.2073,0.046,0.2533,0.161083,30.769,-382.084059,-382.075639,-382.074695,-382.118366,9
31761,CNc1cc2n(c1)CC2,1.4587,86.53,-0.1675,0.0506,0.2181,0.161318,31.602,-382.060122,-382.051796,-382.050851,-382.093119,9
31762,CNc1cn2c(n1)CC2,2.2411,82.13,-0.1745,0.0381,0.2127,0.149883,30.497,-398.125545,-398.117344,-398.1164,-398.158527,9
31763,COc1cc2n(c1)CC2,2.1917,81.87,-0.1849,0.0462,0.2312,0.148932,30.289,-401.935095,-401.927028,-401.926084,-401.967936,9
31764,COc1cn2c(n1)CC2,2.6858,77.67,-0.1885,0.034,0.2226,0.137451,29.183,-418.000312,-417.992281,-417.991337,-418.033477,9
31765,c1c(cn2c1CC2)CO,3.2892,81.67,-0.1985,0.046,0.2445,0.149342,30.483,-401.943564,-401.935353,-401.934409,-401.977056,9
31766,c1c(nc2n1CC2)CO,4.1794,76.78,-0.2132,0.0377,0.2509,0.137898,29.321,-418.004037,-417.996022,-417.995078,-418.037363,9
31767,CCc1ccc(n1C)C,1.9521,91.52,-0.1832,0.0479,0.2312,0.193967,36.726,-367.263417,-367.253361,-367.252417,-367.298527,9
31768,CCc1ccc(n1C)N,1.4504,87.79,-0.1772,0.0521,0.2293,0.183205,36.42,-383.30902,-383.299097,-383.298152,-383.343825,9
31769,CCc1ccc(n1C)O,1.0339,83.32,-0.1719,0.0586,0.2305,0.170494,35.765,-403.18775,-403.177956,-403.177012,-403.222464,9
31770,CCc1cnc(n1C)O,2.4922,78.45,-0.1927,0.0488,0.2415,0.159836,33.953,-419.258538,-419.249137,-419.248193,-419.293207,9
31771,CCc1ncc(n1C)O,2.8719,78.74,-0.1899,0.0457,0.2356,0.159204,34.445,-419.249591,-419.23992,-419.238976,-419.284655,9
31772,Cc1ccc(n1C)CO,1.2372,84.61,-0.1945,0.0311,0.2255,0.171271,35.076,-403.187871,-403.178385,-403.177441,-403.221945,9
31773,Cc1cnc(n1C)CO,2.9494,79.66,-0.2102,0.0202,0.2305,0.159957,33.859,-419.249827,-419.240455,-419.239511,-419.284,9
31774,Cc1ncc(n1C)CO,2.2477,79.64,-0.2135,0.021,0.2345,0.159943,33.841,-419.250649,-419.241287,-419.240343,-419.284792,9
31775,Cn1c(cnc1O)CO,3.8024,71.1,-0.1922,0.0529,0.2451,0.13583,32.863,-455.174842,-455.165369,-455.164425,-455.210515,9
31776,Cn1c(ccc1N)CO,2.0531,81.2,-0.1808,0.0384,0.2192,0.160413,34.815,-419.234045,-419.224714,-419.22377,-419.267837,9
31777,Cn1c(cnc1CO)N,3.2909,76.16,-0.1938,0.0268,0.2206,0.148692,33.755,-435.293993,-435.284468,-435.283524,-435.329179,9
31778,Cn1c(ccc1O)CO,1.7667,76.67,-0.1832,0.0404,0.2236,0.147681,34.11,-439.112656,-439.103399,-439.102454,-439.146495,9
31779,Cn1c(cnc1CO)O,2.6031,71.98,-0.199,0.027,0.226,0.13648,32.782,-455.172638,-455.163578,-455.162633,-455.206429,9
31780,Cc1ccc(n1C)NC,1.3278,88.14,-0.1798,0.0524,0.2323,0.182798,36.113,-383.302717,-383.292789,-383.291845,-383.337646,9
31781,CNc1ccc(n1C)N,1.0208,84.46,-0.1689,0.0594,0.2283,0.171805,35.941,-399.347228,-399.33732,-399.336376,-399.382302,9
31782,CNc1ccc(n1C)O,0.1203,80.03,-0.1696,0.0621,0.2317,0.159216,35.204,-419.226342,-419.216617,-419.215672,-419.261152,9
31783,CNc1cnc(n1C)O,2.1585,75.17,-0.1887,0.0523,0.241,0.148581,33.4,-435.296487,-435.287162,-435.286218,-435.331,9
31784,CNc1ncc(n1C)O,2.0784,75.44,-0.1813,0.0532,0.2345,0.148369,33.716,-435.290773,-435.28134,-435.280396,-435.325068,9
31785,Cc1ccc(n1C)OC,1.2558,84.52,-0.1706,0.0622,0.2329,0.170203,35.283,-403.179787,-403.169902,-403.168958,-403.2148,9
31786,Cn1c(ccc1OC)N,0.4057,80.44,-0.1679,0.0648,0.2327,0.159357,34.993,-419.224688,-419.214926,-419.213982,-419.259511,9
31787,Cn1c(ccc1OC)O,0.2091,75.92,-0.1606,0.0722,0.2328,0.146531,34.446,-439.102289,-439.092537,-439.091593,-439.137368,9
31788,Cc1ncc(n1C)OC,3.1615,79.88,-0.1887,0.0483,0.237,0.158826,34.03,-419.241808,-419.232015,-419.231071,-419.277392,9
31789,Cn1c(cnc1O)OC,2.5525,71.27,-0.1923,0.0543,0.2467,0.13567,32.503,-455.169463,-455.160123,-455.159178,-455.204674,9
31790,Cc1cnc(n1C)OC,2.485,79.75,-0.1893,0.0535,0.2427,0.159146,33.92,-419.249347,-419.239617,-419.238672,-419.28432,9
31791,Cn1c(cnc1OC)N,1.9997,75.76,-0.1848,0.0569,0.2417,0.148325,33.615,-435.293691,-435.284101,-435.283157,-435.328406,9
31792,Cn1c(cnc1OC)O,1.6396,71.53,-0.1793,0.0632,0.2425,0.13552,32.959,-455.170543,-455.160973,-455.160029,-455.206007,9
31793,Cc1ccc(cc1)CO,1.3166,87.45,-0.2255,0.0064,0.2319,0.15986,32.893,-385.958985,-385.949932,-385.948987,-385.994282,9
31794,Cc1ccc(nc1)CO,0.7144,83.01,-0.2378,-0.0172,0.2207,0.148296,31.912,-402.010931,-402.00204,-402.001095,-402.045561,9
31795,Cc1cnc(cn1)CO,1.3425,79.25,-0.2376,-0.0418,0.1958,0.136294,31.056,-418.057359,-418.048584,-418.047639,-418.091955,9
31796,Cc1cnc(nc1)CO,1.7472,78.56,-0.2425,-0.0346,0.2079,0.136311,31.0,-418.057925,-418.048957,-418.048013,-418.093892,9
31797,Cc1ccc(cn1)CO,0.9818,82.87,-0.2461,-0.0236,0.2225,0.148656,31.639,-402.011206,-402.002472,-402.001528,-402.045792,9
31798,Cc1ncc(cn1)CO,3.0625,78.43,-0.2389,-0.0321,0.2068,0.136448,30.914,-418.061406,-418.052588,-418.051644,-418.096826,9
31799,Cc1cnc(cn1)CO,1.3425,79.25,-0.2376,-0.0418,0.1958,0.136294,31.056,-418.057359,-418.048584,-418.047639,-418.091955,9
31800,CCc1ccc(cc1)C,0.078,94.87,-0.2266,0.0058,0.2324,0.183415,34.108,-350.040171,-350.030899,-350.029955,-350.07597,9
31801,CCc1ccc(cc1)N,1.4832,92.56,-0.1935,0.0089,0.2024,0.172924,33.928,-366.090331,-366.081542,-366.080598,-366.12409,9
31802,CCc1ccc(cc1)O,1.2421,87.11,-0.2114,0.002,0.2134,0.160536,32.637,-385.968786,-385.960281,-385.959337,-386.002371,9
31803,CCc1ccc(nc1)C,1.896,90.56,-0.24,-0.0174,0.2226,0.171894,33.057,-366.09084,-366.081777,-366.080832,-366.125846,9
31804,CCc1cnc(cn1)C,0.0868,86.9,-0.2385,-0.0432,0.1953,0.160085,32.148,-382.138621,-382.12973,-382.128786,-382.173232,9
31805,CCc1cnc(nc1)C,2.0698,85.76,-0.2394,-0.0327,0.2067,0.160005,32.156,-382.143492,-382.134459,-382.133515,-382.179172,9
31806,CCc1ccc(nc1)N,1.8088,88.44,-0.2049,-0.0096,0.1953,0.161557,32.745,-382.147769,-382.1392,-382.138256,-382.181333,9
31807,CCc1cnc(cn1)N,1.6137,84.99,-0.2162,-0.0339,0.1823,0.149586,31.913,-398.195159,-398.186701,-398.185757,-398.22865,9
31808,CCc1cnc(nc1)N,0.7631,83.7,-0.2184,-0.0257,0.1927,0.149981,31.791,-398.205919,-398.197448,-398.196504,-398.239511,9
31809,CCc1ccc(nc1)O,1.4037,82.87,-0.2256,-0.0191,0.2065,0.14955,31.048,-402.030349,-402.02216,-402.021216,-402.063672,9
31810,CCc1cnc(cn1)O,1.1606,79.49,-0.238,-0.0442,0.1938,0.137551,30.19,-418.076157,-418.068088,-418.067144,-418.10941,9
31811,CCc1cnc(nc1)O,2.7971,77.99,-0.2456,-0.0387,0.2069,0.138058,29.869,-418.083287,-418.075248,-418.074303,-418.116648,9
31812,CCc1ccc(cn1)C,1.9089,90.73,-0.2403,-0.0186,0.2218,0.171997,33.031,-366.091163,-366.082129,-366.081185,-366.125993,9
31813,CCc1ncc(cn1)C,2.0304,85.93,-0.2399,-0.0329,0.207,0.160084,32.122,-382.14363,-382.134561,-382.133616,-382.1801,9
31814,CCc1cnc(cn1)C,0.0867,86.9,-0.2385,-0.0432,0.1953,0.160085,32.147,-382.138621,-382.12973,-382.128786,-382.173229,9
31815,CCc1ccc(cn1)N,2.7667,88.6,-0.2056,-0.0125,0.1931,0.161269,32.91,-382.140722,-382.132069,-382.131125,-382.174423,9
31816,CCc1ncc(cn1)N,3.204,84.14,-0.2196,-0.0296,0.19,0.149422,31.994,-398.192617,-398.184027,-398.183083,-398.226738,9
31817,CCc1cnc(cn1)N,1.6137,84.99,-0.2162,-0.0339,0.1823,0.149586,31.913,-398.195159,-398.186701,-398.185757,-398.22865,9
31818,CCc1ccc(cn1)O,2.9877,83.3,-0.2244,-0.0198,0.2046,0.148875,31.61,-402.017821,-402.00946,-402.008515,-402.05131,9
31819,CCc1ncc(cn1)O,2.1903,78.81,-0.2417,-0.0378,0.204,0.137078,30.633,-418.069077,-418.060805,-418.05986,-418.102845,9
31820,CCc1cnc(cn1)O,1.1608,79.49,-0.238,-0.0442,0.1938,0.137551,30.19,-418.076157,-418.068088,-418.067144,-418.109411,9
31821,Cc1ccc(cc1)NC,1.5077,93.97,-0.1853,0.0116,0.1969,0.172206,34.017,-366.083376,-366.074244,-366.0733,-366.117862,9
31822,CNc1ccc(cc1)N,0.5162,90.78,-0.1666,0.0119,0.1785,0.161637,33.736,-382.130913,-382.1222,-382.121256,-382.163944,9
31823,CNc1ccc(cc1)O,1.87,85.47,-0.1774,0.0063,0.1838,0.149178,32.594,-402.009984,-402.00156,-402.000616,-402.042761,9
31824,Cc1ccc(cn1)NC,2.9657,89.88,-0.1966,-0.0104,0.1863,0.160552,32.991,-382.133241,-382.124244,-382.1233,-382.167759,9
31825,Cc1cnc(cn1)NC,1.891,86.74,-0.2053,-0.0312,0.1741,0.148746,32.101,-398.188689,-398.179784,-398.17884,-398.222769,9
31826,Cc1ncc(cn1)NC,3.5459,85.4,-0.2093,-0.0266,0.1828,0.148664,32.092,-398.18582,-398.176898,-398.175953,-398.220453,9
31827,CNc1ccc(nc1)N,1.9867,86.83,-0.1773,-0.0068,0.1705,0.150346,32.481,-398.187201,-398.178776,-398.177831,-398.219988,9
31828,CNc1cnc(cn1)N,1.622,83.98,-0.1846,-0.0284,0.1563,0.138312,31.672,-414.241129,-414.23273,-414.231786,-414.274038,9
31829,CNc1cnc(nc1)N,2.4352,82.36,-0.1873,-0.0237,0.1636,0.138703,31.499,-414.244382,-414.236087,-414.235143,-414.277179,9
31830,CNc1ccc(nc1)O,2.6913,81.38,-0.1899,-0.0147,0.1752,0.138226,30.976,-418.070517,-418.062449,-418.061505,-418.103058,9
31831,CNc1cnc(cn1)O,2.2138,78.53,-0.1975,-0.0366,0.1609,0.126137,30.203,-434.123151,-434.115098,-434.114154,-434.155831,9
31832,CNc1cnc(nc1)O,3.9513,76.78,-0.2036,-0.0344,0.1692,0.126613,29.828,-434.12309,-434.115153,-434.114209,-434.155665,9
31833,Cc1ccc(nc1)NC,1.7002,90.27,-0.1947,-0.0075,0.1872,0.160737,32.929,-382.141737,-382.132736,-382.131792,-382.175833,9
31834,Cc1cnc(nc1)NC,0.2245,85.68,-0.207,-0.0227,0.1843,0.148974,32.004,-398.200748,-398.191633,-398.190689,-398.23579,9
31835,Cc1cnc(cn1)NC,1.8905,86.74,-0.2053,-0.0312,0.1741,0.148748,32.1,-398.188688,-398.179784,-398.17884,-398.222762,9
31836,CNc1ccc(cn1)N,1.4803,87.25,-0.1756,-0.0068,0.1688,0.150027,32.66,-398.188075,-398.179445,-398.178501,-398.221184,9
31837,CNc1ncc(cn1)N,1.3268,82.98,-0.1859,-0.0233,0.1626,0.138201,31.824,-414.246086,-414.23738,-414.236436,-414.279566,9
31838,CNc1cnc(cn1)N,1.622,83.98,-0.1846,-0.0284,0.1563,0.138312,31.672,-414.241129,-414.23273,-414.231786,-414.274038,9
31839,CNc1ccc(cn1)O,2.809,82.06,-0.1863,-0.0127,0.1737,0.137484,31.595,-418.065944,-418.057571,-418.056627,-418.098832,9
31840,CNc1ncc(cn1)O,1.226,77.79,-0.1979,-0.0292,0.1688,0.125724,30.702,-434.123588,-434.115169,-434.114225,-434.15683,9
31841,CNc1cnc(cn1)O,2.2138,78.53,-0.1975,-0.0366,0.1609,0.126137,30.203,-434.123151,-434.115098,-434.114154,-434.155831,9
31842,Cc1ccc(cc1)OC,1.0781,88.47,-0.208,0.0049,0.2129,0.159898,32.473,-385.95807,-385.949277,-385.948333,-385.992465,9
31843,COc1ccc(cc1)N,1.6376,85.64,-0.182,0.0064,0.1884,0.149235,32.325,-402.006396,-401.997993,-401.997048,-402.039287,9
31844,COc1ccc(cc1)O,2.3138,80.45,-0.1963,0.0003,0.1966,0.136811,31.112,-421.885129,-421.877024,-421.876079,-421.917768,9
31845,Cc1ccc(cn1)OC,1.3418,84.31,-0.2216,-0.0156,0.206,0.148201,31.439,-402.0073,-401.998622,-401.997678,-402.042877,9
31846,Cc1cnc(cn1)OC,1.2858,80.77,-0.2318,-0.0393,0.1925,0.136601,30.462,-418.064662,-418.056213,-418.055269,-418.098093,9
31847,Cc1ncc(cn1)OC,2.6088,79.78,-0.2366,-0.0344,0.2022,0.13642,30.528,-418.058586,-418.050045,-418.049101,-418.092787,9
31848,COc1ccc(nc1)N,1.0836,81.64,-0.1938,-0.0122,0.1816,0.137925,31.1,-418.062275,-418.054138,-418.053194,-418.094948,9
31849,COc1cnc(cn1)N,1.7322,78.38,-0.2022,-0.0352,0.167,0.125958,30.239,-434.118007,-434.109909,-434.108965,-434.15069,9
31850,COc1cnc(nc1)N,1.5956,77.17,-0.2049,-0.0295,0.1754,0.12627,30.158,-434.118478,-434.110455,-434.109511,-434.151158,9
31851,COc1ccc(nc1)O,1.6619,76.33,-0.2105,-0.0208,0.1897,0.125853,29.498,-437.945148,-437.937386,-437.936441,-437.97757,9
31852,COc1cnc(cn1)O,0.5599,73.21,-0.2192,-0.0445,0.1747,0.11384,28.665,-453.999454,-453.991729,-453.990785,-454.03188,9
31853,COc1cnc(nc1)O,3.6591,71.72,-0.2265,-0.0412,0.1853,0.114268,28.346,-453.99639,-453.988768,-453.987824,-454.028821,9
31854,Cc1ccc(nc1)OC,0.9309,84.41,-0.2203,-0.015,0.2052,0.148549,31.349,-402.018687,-402.010093,-402.009149,-402.052268,9
31855,Cc1cnc(nc1)OC,2.2739,79.61,-0.2394,-0.0346,0.2048,0.136827,30.283,-418.071549,-418.062984,-418.06204,-418.106242,9
31856,Cc1cnc(cn1)OC,1.2858,80.77,-0.2318,-0.0393,0.1925,0.136601,30.462,-418.064662,-418.056213,-418.055269,-418.098093,9
31857,COc1ccc(cn1)N,2.0848,81.67,-0.1935,-0.0133,0.1802,0.137747,31.214,-418.065917,-418.057628,-418.056683,-418.098698,9
31858,COc1ncc(cn1)N,3.2509,77.25,-0.2083,-0.0333,0.175,0.126043,30.183,-434.118197,-434.110037,-434.109093,-434.150929,9
31859,COc1cnc(cn1)N,1.7319,78.38,-0.2022,-0.0352,0.167,0.125958,30.239,-434.118007,-434.109909,-434.108965,-434.15069,9
31860,COc1ccc(cn1)O,1.8733,76.71,-0.2076,-0.02,0.1875,0.125231,30.075,-437.943348,-437.935312,-437.934368,-437.975941,9
31861,COc1ncc(cn1)O,3.081,72.2,-0.2257,-0.0401,0.1855,0.113641,28.923,-453.994954,-453.987111,-453.986167,-454.027417,9
31862,COc1cnc(cn1)O,0.5599,73.21,-0.2192,-0.0445,0.1747,0.113839,28.665,-453.999454,-453.991729,-453.990785,-454.03188,9
31863,c1cc(ccc1CO)N,0.6388,85.34,-0.1941,0.0097,0.2039,0.149397,32.661,-402.009394,-402.000832,-401.999888,-402.042931,9
31864,c1cc(ncc1N)CO,1.5198,80.75,-0.2039,-0.0107,0.1932,0.137584,31.778,-418.060472,-418.051947,-418.051003,-418.094153,9
31865,c1c(ncc(n1)N)CO,1.2709,77.22,-0.2146,-0.0322,0.1824,0.125863,30.801,-434.113902,-434.105562,-434.104618,-434.147419,9
31866,c1c(cnc(n1)CO)N,2.598,77.06,-0.2247,-0.031,0.1937,0.125722,30.835,-434.107777,-434.099312,-434.098368,-434.141909,9
31867,c1cc(ncc1CO)N,2.0795,81.25,-0.2051,-0.0088,0.1964,0.138027,31.485,-418.065891,-418.057523,-418.056579,-418.099441,9
31868,c1c(cnc(n1)N)CO,0.961,76.93,-0.2243,-0.0264,0.1979,0.126359,30.532,-434.124307,-434.115955,-434.11501,-434.159111,9
31869,c1c(ncc(n1)N)CO,1.2696,77.22,-0.2146,-0.0322,0.1824,0.125863,30.801,-434.113902,-434.105562,-434.104618,-434.14742,9
31870,c1cc(ccc1CO)O,1.3378,79.57,-0.2174,-0.0034,0.214,0.137344,31.177,-421.889956,-421.881805,-421.88086,-421.923048,9
31871,c1cc(ncc1CO)O,1.4441,75.31,-0.2307,-0.0244,0.2063,0.12632,29.609,-437.950296,-437.942443,-437.941499,-437.983227,9
31872,c1c(ncc(n1)O)CO,1.3112,71.87,-0.2362,-0.0426,0.1936,0.113857,29.063,-453.995116,-453.987193,-453.986248,-454.028224,9
31873,c1c(cnc(n1)O)CO,3.7828,70.85,-0.2463,-0.0384,0.2079,0.114511,28.575,-454.001371,-453.993547,-453.992603,-454.034676,9
31874,c1cc(ncc1O)CO,1.9463,75.59,-0.2225,-0.018,0.2045,0.125199,30.474,-437.93777,-437.929558,-437.928614,-437.971059,9
31875,c1c(cnc(n1)CO)O,4.4479,71.48,-0.2453,-0.0521,0.1932,0.11361,29.162,-453.99209,-453.984205,-453.983261,-454.024996,9
31876,c1c(ncc(n1)O)CO,1.3113,71.87,-0.2362,-0.0426,0.1936,0.113857,29.063,-453.995116,-453.987193,-453.986249,-454.028224,9
31877,CCc1ccc([nH]1)C#C,1.989,93.39,-0.1934,0.0026,0.196,0.147622,33.709,-364.832482,-364.823475,-364.822531,-364.866668,9
31878,CCc1ccc([nH]1)C#N,5.0396,86.18,-0.2229,-0.0198,0.2031,0.137668,31.281,-380.938586,-380.930016,-380.929072,-380.972713,9
31879,CCc1ccc(o1)C#C,1.1617,89.3,-0.2076,-0.0164,0.1911,0.135007,32.283,-384.700891,-384.692177,-384.691233,-384.734755,9
31880,CCc1ccc(o1)C#N,5.1526,82.2,-0.2389,-0.0404,0.1984,0.124934,29.979,-400.80447,-400.796173,-400.795229,-400.838142,9
31881,CCc1cnc([nH]1)C#C,3.9273,88.47,-0.2111,-0.0125,0.1986,0.136261,32.263,-380.888374,-380.87962,-380.878675,-380.922346,9
31882,CCc1cnc([nH]1)C#N,6.2161,81.65,-0.2406,-0.0369,0.2037,0.126099,30.016,-396.99175,-396.983395,-396.98245,-397.025594,9
31883,CCc1cnc(o1)C#C,2.2132,84.37,-0.2283,-0.0335,0.1947,0.123669,30.933,-400.757648,-400.749151,-400.748206,-400.791361,9
31884,CCc1cnc(o1)C#N,5.5507,77.72,-0.2594,-0.0599,0.1995,0.113332,28.848,-416.858,-416.849867,-416.848923,-416.891552,9
31885,CCc1[nH]c(cn1)C#C,3.0569,88.14,-0.2106,-0.0075,0.2031,0.136269,32.36,-380.893139,-380.884301,-380.883357,-380.927806,9
31886,CCc1[nH]c(cn1)C#N,4.3175,81.48,-0.2421,-0.03,0.2121,0.12621,29.989,-396.997724,-396.989303,-396.988359,-397.032933,9
31887,CCc1ncc(o1)C#C,1.161,83.95,-0.2266,-0.0282,0.1985,0.123698,31.017,-400.762476,-400.753926,-400.752982,-400.796472,9
31888,CCc1ncc(o1)C#N,3.7208,77.09,-0.2612,-0.0534,0.2079,0.113488,28.808,-416.864185,-416.856024,-416.85508,-416.898022,9
31889,CNc1ccc([nH]1)C#C,3.2426,91.62,-0.1682,0.0152,0.1834,0.135976,33.781,-380.870377,-380.861257,-380.860313,-380.904616,9
31890,CNc1ccc([nH]1)C#N,6.2445,85.03,-0.1962,-0.0095,0.1867,0.126235,31.231,-396.978385,-396.969846,-396.968902,-397.011732,9
31891,CNc1ccc(o1)C#C,2.6293,88.45,-0.1776,-0.0011,0.1764,0.123482,32.328,-400.742154,-400.733336,-400.732392,-400.775958,9
31892,CNc1ccc(o1)C#N,6.5843,81.61,-0.2017,-0.0225,0.1792,0.113514,29.996,-416.847521,-416.839146,-416.838202,-416.880998,9
31893,CNc1cnc([nH]1)C#C,4.5645,87.35,-0.1886,-0.005,0.1836,0.124807,32.109,-396.926371,-396.917683,-396.916739,-396.959767,9
31894,CNc1cnc([nH]1)C#N,7.3278,80.79,-0.2115,-0.0277,0.1839,0.114637,29.936,-413.030816,-413.022509,-413.021565,-413.064017,9
31895,CNc1cnc(o1)C#C,3.6866,84.12,-0.1939,-0.0203,0.1736,0.112138,30.925,-416.79783,-416.789257,-416.788313,-416.831537,9
31896,CNc1cnc(o1)C#N,7.2268,77.81,-0.2171,-0.0437,0.1735,0.101835,28.885,-432.900075,-432.891855,-432.890911,-432.933518,9
31897,CNc1[nH]c(cn1)C#N,5.942,79.25,-0.21,-0.0155,0.1945,0.114839,30.045,-413.042682,-413.034285,-413.033341,-413.07605,9
31898,CNc1ncc(o1)C#C,2.1452,83.43,-0.1976,-0.0111,0.1864,0.112336,31.046,-416.810339,-416.801694,-416.80075,-416.843862,9
31899,CNc1ncc(o1)C#N,5.5327,76.66,-0.2241,-0.0339,0.1902,0.102203,28.799,-432.913887,-432.905617,-432.904673,-432.947309,9
31900,COc1ccc([nH]1)C#C,2.1737,86.76,-0.1825,0.0092,0.1917,0.123865,32.299,-400.74708,-400.738384,-400.73744,-400.780426,9
31901,COc1ccc([nH]1)C#N,5.1434,79.21,-0.208,-0.012,0.196,0.113702,29.932,-416.849071,-416.840776,-416.839832,-416.882505,9
31902,COc1ccc(o1)C#C,1.1703,82.48,-0.1928,-0.0083,0.1845,0.111142,30.868,-420.615294,-420.606785,-420.605841,-420.648953,9
31903,COc1ccc(o1)C#N,4.636,75.73,-0.2212,-0.0318,0.1894,0.101184,28.464,-436.719525,-436.711485,-436.710541,-436.752828,9
31904,COc1cnc([nH]1)C#C,5.0225,81.69,-0.1969,-0.0071,0.1897,0.112165,30.946,-416.796328,-416.787791,-416.786847,-416.830283,9
31905,COc1cnc(o1)C#C,3.1645,78.14,-0.2106,-0.0277,0.1829,0.0997,29.536,-436.669695,-436.661387,-436.660443,-436.703428,9
31906,COc1cnc(o1)C#N,5.5595,71.79,-0.2387,-0.0534,0.1853,0.089469,27.371,-452.770668,-452.762775,-452.76183,-452.803984,9
31907,COc1[nH]c(cn1)C#C,1.963,81.12,-0.2004,-0.0016,0.1988,0.112629,30.908,-416.813701,-416.805174,-416.80423,-416.847018,9
31908,COc1ncc(o1)C#C,0.8398,77.56,-0.2163,-0.0202,0.1961,0.100261,29.329,-436.681927,-436.673735,-436.67279,-436.714984,9
31909,COc1ncc(o1)C#N,4.961,70.8,-0.248,-0.0451,0.2029,0.090105,27.075,-452.783862,-452.776065,-452.775121,-452.816751,9
31910,C#Cc1cnc(o1)CN,1.2334,80.0,-0.2306,-0.0312,0.1994,0.113003,30.495,-416.803646,-416.795188,-416.794243,-416.837332,9
31911,c1c(oc(n1)CN)C#N,4.6005,73.53,-0.2612,-0.055,0.2061,0.102724,28.262,-432.901701,-432.893624,-432.89268,-432.93575,9
31912,C#Cc1ccc([nH]1)CO,2.7821,86.05,-0.194,0.0022,0.1962,0.12427,32.217,-400.752293,-400.743637,-400.742693,-400.785897,9
31913,c1cc([nH]c1CO)C#N,5.6004,79.22,-0.2239,-0.0214,0.2025,0.11396,30.043,-416.854574,-416.846181,-416.845237,-416.888525,9
31914,C#Cc1ccc(o1)CO,0.9935,81.91,-0.2138,-0.0228,0.191,0.111631,30.861,-420.618611,-420.610202,-420.609257,-420.652115,9
31915,c1cc(oc1CO)C#N,4.041,74.73,-0.2449,-0.0463,0.1986,0.101492,28.606,-436.721557,-436.713552,-436.712608,-436.754845,9
31916,C#Cc1[nH]c(cn1)CO,5.0334,81.38,-0.2115,-0.0135,0.198,0.112476,31.084,-416.80384,-416.795201,-416.794257,-416.837904,9
31917,c1c([nH]c(n1)C#N)CO,7.0351,74.52,-0.2409,-0.0379,0.203,0.102279,28.859,-432.907132,-432.898887,-432.897942,-432.941026,9
31918,C#Cc1ncc(o1)CO,1.8121,76.93,-0.2343,-0.0395,0.1948,0.100264,29.53,-436.674494,-436.666301,-436.665356,-436.707815,9
31919,c1c(oc(n1)C#N)CO,4.4395,70.26,-0.2653,-0.0655,0.1998,0.08986,27.498,-452.774185,-452.766344,-452.7654,-452.807313,9
31920,C#Cc1cnc([nH]1)CO,3.1901,80.18,-0.2092,-0.0044,0.2048,0.11279,31.011,-416.813242,-416.804684,-416.80374,-416.847032,9
31921,c1c([nH]c(n1)CO)C#N,5.4791,73.34,-0.241,-0.0272,0.2138,0.102633,28.704,-432.917975,-432.909784,-432.90884,-432.951873,9
31922,C#Cc1cnc(o1)CO,2.3971,76.41,-0.2377,-0.0386,0.1991,0.099857,29.766,-436.681141,-436.672654,-436.671709,-436.716069,9
31923,c1c(oc(n1)CO)C#N,2.0335,69.62,-0.2712,-0.0632,0.208,0.089782,27.559,-452.781251,-452.773291,-452.772347,-452.814605,9
31924,CCc1ccc([nH]1)C=O,4.966,87.4,-0.2189,-0.0392,0.1797,0.148189,31.974,-402.013222,-402.004431,-402.003487,-402.047538,9
31925,CCc1ccc(o1)C=O,4.1892,82.44,-0.2357,-0.0537,0.182,0.135624,30.64,-421.881195,-421.872677,-421.871732,-421.915229,9
31926,CCc1cnc([nH]1)C=O,6.5087,82.94,-0.2358,-0.0546,0.1812,0.136588,30.752,-418.064741,-418.056141,-418.055197,-418.098874,9
31927,CCc1cnc(o1)C=O,5.2363,78.28,-0.2533,-0.0727,0.1806,0.123912,29.629,-437.934363,-437.925943,-437.924999,-437.968289,9
31928,CCc1[nH]c(cn1)C=O,4.9303,81.97,-0.237,-0.0497,0.1874,0.136708,30.755,-418.071662,-418.062987,-418.062043,-418.106508,9
31929,CCc1ncc(o1)C=O,2.2365,76.76,-0.2588,-0.066,0.1927,0.124239,29.464,-437.941023,-437.932637,-437.931693,-437.975217,9
31930,CNc1ccc([nH]1)C=O,6.33,87.02,-0.1918,-0.0285,0.1634,0.136737,31.948,-418.053808,-418.045048,-418.044103,-418.087384,9
31931,CNc1ccc(o1)C=O,5.5193,82.7,-0.1981,-0.0353,0.1628,0.124244,30.638,-437.926236,-437.91766,-437.916716,-437.959959,9
31932,CNc1cnc([nH]1)C=O,7.654,82.89,-0.2066,-0.0452,0.1614,0.125181,30.655,-434.104304,-434.095781,-434.094837,-434.137727,9
31933,CNc1cnc(o1)C=O,7.2335,79.44,-0.2124,-0.0571,0.1553,0.112438,29.633,-453.977178,-453.968704,-453.96776,-454.010898,9
31934,CNc1[nH]c(cn1)C=O,6.5312,80.56,-0.2053,-0.036,0.1692,0.125336,30.783,-434.117352,-434.108706,-434.107761,-434.150979,9
31935,CNc1ncc(o1)C=O,4.0731,77.52,-0.2206,-0.0475,0.1731,0.112988,29.402,-453.992185,-453.983711,-453.982767,-454.025971,9
31936,COc1ccc([nH]1)C=O,5.6832,80.73,-0.2046,-0.0322,0.1724,0.124217,30.599,-437.924818,-437.916322,-437.915378,-437.95841,9
31937,COc1ccc(o1)C=O,3.4003,76.37,-0.2181,-0.0454,0.1727,0.111954,29.067,-457.798299,-457.790083,-457.789139,-457.831775,9
31938,COc1cnc([nH]1)C=O,7.414,76.87,-0.2198,-0.0492,0.1705,0.112572,29.349,-453.974084,-453.965792,-453.964847,-454.007663,9
31939,COc1cnc(o1)C=O,5.9056,72.91,-0.2335,-0.0668,0.1667,0.100066,28.122,-473.847811,-473.839666,-473.838722,-473.881378,9
31940,COc1ncc(o1)C=O,4.0681,71.15,-0.2454,-0.059,0.1864,0.100879,27.699,-473.861644,-473.853655,-473.852711,-473.894818,9
31941,c1cc([nH]c1CO)C=O,5.7599,80.53,-0.2205,-0.0405,0.1801,0.124497,30.705,-437.92925,-437.920644,-437.9197,-437.963585,9
31942,c1cc(oc1CO)C=O,3.4363,74.97,-0.2417,-0.0591,0.1826,0.112187,29.279,-457.798474,-457.790254,-457.78931,-457.832078,9
31943,c1c([nH]c(n1)C=O)CO,7.4806,75.86,-0.2362,-0.0553,0.1809,0.112775,29.58,-453.980156,-453.971683,-453.970739,-454.014322,9
31944,c1c(oc(n1)C=O)CO,4.2351,70.7,-0.2594,-0.078,0.1814,0.100471,28.255,-473.850798,-473.842686,-473.841741,-473.884311,9
31945,c1c([nH]c(n1)CO)C=O,5.7476,73.72,-0.2359,-0.0471,0.1888,0.113074,29.489,-453.992282,-453.98377,-453.982826,-454.027024,9
31946,c1c(oc(n1)CO)C=O,2.0134,69.3,-0.2684,-0.0758,0.1926,0.100432,28.259,-473.85875,-473.850515,-473.849571,-473.892643,9
31947,CCc1ccc([nH]1)CC,1.7645,91.87,-0.1858,0.0465,0.2323,0.194663,36.402,-367.26864,-367.258719,-367.257775,-367.30445,9
31948,CCc1ccc(o1)CC,0.0933,87.8,-0.2018,0.0258,0.2276,0.182276,34.931,-387.142168,-387.132583,-387.131639,-387.177592,9
31949,CCc1ccc([nH]1)CO,1.0515,84.64,-0.1951,0.033,0.228,0.171708,34.719,-403.191253,-403.181766,-403.180822,-403.226665,9
31950,CCc1ccc(o1)CO,1.9039,80.26,-0.2134,0.0126,0.2261,0.158965,33.552,-423.061081,-423.051765,-423.05082,-423.096319,9
31951,CCc1ccc([nH]1)OC,1.0333,84.82,-0.1734,0.0593,0.2327,0.17094,34.956,-403.182736,-403.173146,-403.172202,-403.217685,9
31952,CCc1ccc([nH]1)NC,1.2738,88.4,-0.1777,0.0508,0.2285,0.183472,35.805,-383.305438,-383.295615,-383.29467,-383.341092,9
31953,CCc1ccc(o1)NC,1.2458,85.53,-0.1723,0.0409,0.2132,0.17099,34.649,-403.180686,-403.171128,-403.170184,-403.215831,9
31954,CCc1ccc(o1)OC,1.2238,80.6,-0.1858,0.0372,0.223,0.158325,33.485,-423.054764,-423.045336,-423.044391,-423.090822,9
31955,CCc1cnc(o1)CC,1.8149,83.07,-0.2235,0.0123,0.2358,0.171043,33.672,-403.205148,-403.195733,-403.194789,-403.240705,9
31956,CCc1cnc(o1)CN,2.2324,79.0,-0.2279,0.0098,0.2377,0.160329,33.19,-419.24667,-419.23731,-419.236366,-419.281829,9
31957,CCc1cnc([nH]1)CO,2.7466,79.69,-0.2109,0.0249,0.2359,0.160446,33.395,-419.252254,-419.243006,-419.242062,-419.287337,9
31958,CCc1cnc(o1)CO,3.3315,75.58,-0.2354,0.0016,0.2371,0.147378,32.398,-439.12478,-439.115545,-439.114601,-439.15986,9
31959,CCc1cnc([nH]1)OC,2.2294,80.04,-0.1928,0.0505,0.2433,0.159927,33.508,-419.251081,-419.241723,-419.240779,-419.285767,9
31960,CCc1cnc(o1)NC,1.8937,81.08,-0.1918,0.0344,0.2261,0.159749,33.533,-419.250734,-419.241312,-419.240368,-419.285532,9
31961,CCc1cnc(o1)OC,0.3447,76.23,-0.2114,0.0276,0.2389,0.147631,31.965,-439.124175,-439.115138,-439.114194,-439.158606,9
31962,CCc1[nH]c(cn1)CO,1.9958,79.84,-0.2151,0.0223,0.2374,0.160446,33.401,-419.252638,-419.243337,-419.242393,-419.288131,9
31963,CCc1ncc(o1)CO,1.907,75.68,-0.2304,0.0047,0.2351,0.147635,32.289,-439.122449,-439.113327,-439.112383,-439.157503,9
31964,CCc1[nH]c(cn1)OC,2.8217,80.22,-0.1917,0.0454,0.2372,0.159731,33.541,-419.243491,-419.234131,-419.233187,-419.278532,9
31965,CCc1ncc(o1)NC,2.614,80.96,-0.1903,0.0253,0.2156,0.159718,33.392,-419.243036,-419.23366,-419.232716,-419.278179,9
31966,CCc1ncc(o1)OC,2.6203,76.11,-0.2134,0.0158,0.2292,0.14706,32.191,-439.115937,-439.106731,-439.105787,-439.151291,9
31967,CNc1ccc([nH]1)CO,1.6066,81.94,-0.1798,0.0389,0.2188,0.160521,34.212,-419.228425,-419.219048,-419.218104,-419.263396,9
31968,CNc1ccc(o1)CO,2.8228,78.16,-0.1807,0.0277,0.2084,0.14755,33.397,-439.100318,-439.090955,-439.090011,-439.135499,9
31969,CNc1ccc([nH]1)OC,0.3066,81.11,-0.1689,0.0622,0.2311,0.159693,34.366,-419.219023,-419.209527,-419.208583,-419.253922,9
31970,CNc1ccc(o1)NC,1.7258,81.86,-0.1733,0.0394,0.2127,0.15952,34.153,-419.217972,-419.208456,-419.207512,-419.253171,9
31971,CNc1ccc(o1)OC,1.9212,77.08,-0.1866,0.0359,0.2225,0.146873,33.005,-439.092108,-439.082751,-439.081807,-439.12775,9
31972,CNc1cnc([nH]1)CO,3.0461,76.62,-0.1944,0.0284,0.2228,0.1491,32.947,-435.288233,-435.278992,-435.278048,-435.323534,9
31973,CNc1cnc(o1)CO,3.0794,74.59,-0.1958,0.0104,0.2063,0.136298,32.085,-455.161539,-455.152392,-455.151448,-455.196694,9
31974,CNc1cnc([nH]1)OC,1.8771,76.49,-0.185,0.0542,0.2392,0.148572,32.998,-435.287022,-435.277694,-435.27675,-435.321862,9
31975,CNc1cnc(o1)NC,2.6436,77.56,-0.1934,0.0324,0.2258,0.148321,33.053,-435.287729,-435.278382,-435.277438,-435.322461,9
31976,CNc1cnc(o1)OC,0.9416,72.83,-0.214,0.0251,0.2391,0.136162,31.494,-455.161431,-455.152455,-455.151511,-455.195844,9
31977,CNc1ncc(o1)CO,2.7143,73.68,-0.2017,0.0204,0.2221,0.136384,32.235,-455.169442,-455.160266,-455.159321,-455.204044,9
31978,CNc1[nH]c(cn1)OC,2.5275,76.98,-0.1716,0.0619,0.2335,0.148502,33.175,-435.284051,-435.27471,-435.273766,-435.31894,9
31979,CNc1ncc(o1)OC,2.3769,73.54,-0.1899,0.0369,0.2268,0.13582,31.962,-455.160727,-455.151545,-455.150601,-455.195417,9
31980,COc1ccc([nH]1)CO,3.1049,78.01,-0.1746,0.0449,0.2195,0.147379,33.462,-439.09829,-439.088986,-439.088042,-439.133601,9
31981,COc1ccc(o1)CO,2.0608,73.37,-0.1967,0.0224,0.2192,0.134981,32.142,-458.973984,-458.964809,-458.963865,-459.009556,9
31982,COc1ccc([nH]1)OC,0.0515,76.81,-0.1629,0.0772,0.2401,0.147033,33.628,-439.095543,-439.086185,-439.085241,-439.129928,9
31983,COc1ccc(o1)OC,1.1763,73.32,-0.1905,0.0345,0.225,0.134366,31.913,-458.96656,-458.957363,-458.956418,-459.001857,9
31984,COc1cnc(o1)CN,2.4884,72.02,-0.2174,0.0135,0.2308,0.136341,31.678,-455.157477,-455.148304,-455.14736,-455.192843,9
31985,COc1cnc([nH]1)CO,2.5802,72.94,-0.1987,0.03,0.2287,0.136671,31.929,-455.164975,-455.156048,-455.155104,-455.199375,9
31986,COc1cnc(o1)CO,1.9907,69.52,-0.213,0.0046,0.2175,0.123771,30.797,-475.03408,-475.025135,-475.024191,-475.069741,9
31987,COc1cnc([nH]1)OC,2.3622,72.39,-0.1937,0.0538,0.2475,0.135727,32.059,-455.15995,-455.150721,-455.149777,-455.194946,9
31988,COc1cnc(o1)OC,1.442,68.92,-0.2067,0.0314,0.2381,0.123676,30.445,-475.034323,-475.025512,-475.024568,-475.068655,9
31989,COc1[nH]c(cn1)CO,3.3798,72.8,-0.1929,0.0454,0.2383,0.136092,32.367,-455.166588,-455.157291,-455.156347,-455.201531,9
31990,COc1ncc(o1)CO,1.6092,68.79,-0.2226,0.0133,0.2359,0.124286,30.596,-475.042617,-475.033853,-475.032909,-475.07682,9
31991,c1c(oc(n1)CN)CO,2.366,71.72,-0.2377,-0.003,0.2348,0.136859,31.823,-455.160851,-455.151795,-455.150851,-455.195808,9
31992,c1cc([nH]c1CO)CO,1.4287,78.2,-0.1903,0.0358,0.2261,0.148034,33.442,-439.108778,-439.099523,-439.098579,-439.143708,9
31993,c1cc(oc1CO)CO,0.1453,73.02,-0.216,0.0091,0.2251,0.135625,32.074,-458.978312,-458.969342,-458.968398,-459.012954,9
31994,c1c([nH]c(n1)CO)CO,4.0816,72.72,-0.2043,0.0326,0.2369,0.136371,32.4,-455.166704,-455.157435,-455.156491,-455.202102,9
31995,c1c(oc(n1)CO)CO,2.3213,68.15,-0.2419,-0.0057,0.2362,0.123927,31.017,-475.041692,-475.032717,-475.031773,-475.076652,9
31996,CCc1ccc2n1CC2,1.9609,88.29,-0.1875,0.0541,0.2416,0.172535,31.849,-366.024372,-366.015797,-366.014853,-366.058615,9
31997,CNc1ccc2n1CC2,1.938,85.69,-0.1642,0.0532,0.2174,0.161484,31.341,-382.060837,-382.052509,-382.051565,-382.094033,9
31998,COc1ccc2n1CC2,1.0592,81.46,-0.1748,0.0598,0.2346,0.149013,30.234,-401.936405,-401.928246,-401.927302,-401.969613,9
31999,COc1cnc2n1CC2,2.9622,76.66,-0.1928,0.0473,0.2401,0.137649,29.025,-417.993898,-417.985904,-417.98496,-418.027102,9
32000,COc1ncc2n1CC2,2.5514,76.97,-0.1922,0.059,0.2512,0.13793,28.92,-418.001781,-417.993771,-417.992827,-418.035004,9
32001,c1cc(n2c1CC2)CO,3.1424,81.34,-0.2001,0.035,0.2351,0.14915,30.595,-401.943782,-401.935385,-401.934441,-401.977831,9
32002,c1c(n2c(n1)CC2)CO,2.3458,76.23,-0.2181,0.0255,0.2435,0.138177,29.098,-418.004342,-417.996373,-417.995429,-418.037685,9
32003,c1c2n(c(n1)CO)CC2,3.1213,76.51,-0.2143,0.0259,0.2402,0.138275,29.072,-418.004414,-417.996452,-417.995508,-418.038036,9
32004,CCC1=CC=CC(=N)O1,3.5549,85.75,-0.2073,-0.0416,0.1658,0.148541,31.44,-401.996121,-401.987776,-401.986832,-402.029502,9
32005,CCc1cccc(=O)[nH]1,4.5313,83.79,-0.2099,-0.0334,0.1765,0.1497,31.123,-402.034257,-402.026049,-402.025105,-402.067455,9
32006,CCc1cccc(=O)o1,4.4496,80.29,-0.2296,-0.0533,0.1763,0.136389,30.423,-421.900895,-421.89271,-421.891766,-421.934216,9
32007,CCC1=CC=NC(=N)O1,4.4218,80.93,-0.2272,-0.0618,0.1655,0.136869,30.301,-418.047683,-418.039404,-418.03846,-418.08145,9
32008,CCc1ccnc(=O)[nH]1,6.529,78.82,-0.2322,-0.0522,0.18,0.137937,30.045,-418.08563,-418.077506,-418.076562,-418.11902,9
32009,CCc1ccnc(=O)o1,5.9222,75.49,-0.2553,-0.0725,0.1829,0.124408,29.505,-437.951822,-437.943658,-437.942714,-437.985498,9
32010,CCC1=CN=CC(=N)O1,1.9002,82.1,-0.225,-0.0664,0.1586,0.1367,30.44,-418.035877,-418.027633,-418.026689,-418.069311,9
32011,CCc1cncc(=O)[nH]1,4.6848,80.23,-0.2248,-0.0554,0.1693,0.137803,30.19,-418.07592,-418.067823,-418.066879,-418.109069,9
32012,CCc1cncc(=O)o1,3.5722,76.71,-0.2464,-0.0777,0.1687,0.124448,29.502,-437.940858,-437.932778,-437.931834,-437.974152,9
32013,CCC1=NC=CC(=N)O1,2.1052,80.21,-0.2322,-0.0512,0.181,0.136939,30.388,-418.056106,-418.047861,-418.046917,-418.089698,9
32014,CCc1[nH]c(=O)ccn1,3.0129,78.39,-0.2387,-0.0424,0.1963,0.137907,30.091,-418.092697,-418.084549,-418.083604,-418.12614,9
32015,CCc1nccc(=O)o1,2.7862,74.84,-0.2587,-0.0631,0.1956,0.124487,29.534,-437.960437,-437.952316,-437.951372,-437.993748,9
32016,CCC1=NC=NC(=N)N1,3.4306,78.96,-0.2303,-0.052,0.1783,0.138469,30.08,-414.246597,-414.238335,-414.237391,-414.280568,9
32017,CCC1=NC=NC(=N)O1,2.7616,75.16,-0.2554,-0.071,0.1844,0.125079,29.353,-434.111403,-434.103208,-434.102263,-434.145099,9
32018,CCc1[nH]c(=O)ncn1,5.2577,73.22,-0.263,-0.0614,0.2016,0.126131,29.052,-434.14728,-434.1392,-434.138255,-434.181021,9
32019,CCc1ncnc(=O)o1,4.4046,69.76,-0.2859,-0.0826,0.2033,0.112592,28.587,-454.014243,-454.006154,-454.005209,-454.047863,9
32020,CNC1=CC=CC(=N)O1,5.069,85.59,-0.1812,-0.0206,0.1606,0.136882,31.586,-418.043925,-418.035401,-418.034457,-418.077409,9
32021,CNc1cccc(=O)o1,5.5425,80.37,-0.1963,-0.0302,0.1661,0.124661,30.7,-437.951957,-437.943527,-437.942583,-437.985462,9
32022,CNC1=CC=NC(=N)O1,5.8649,80.64,-0.2018,-0.0333,0.1685,0.125453,30.354,-434.102329,-434.093864,-434.09292,-434.136281,9
32023,CNc1ccnc(=O)[nH]1,8.4733,77.54,-0.2093,-0.0242,0.1851,0.126037,30.439,-434.135724,-434.127221,-434.126277,-434.170419,9
32024,CNc1ccnc(=O)o1,7.5087,75.16,-0.2232,-0.0435,0.1796,0.112811,29.821,-454.009089,-454.000647,-453.999703,-454.04313,9
32025,CNC1=CN=CC(=N)O1,3.6293,83.0,-0.1936,-0.0452,0.1484,0.125087,30.51,-434.084551,-434.076139,-434.075195,-434.118117,9
32026,CNc1cncc(=O)[nH]1,6.6092,79.74,-0.1982,-0.0356,0.1626,0.126092,30.346,-434.120653,-434.112457,-434.111513,-434.153664,9
32027,CNc1cncc(=O)o1,5.5828,77.66,-0.2082,-0.0554,0.1527,0.112675,29.732,-453.991531,-453.983213,-453.982269,-454.02508,9
32028,CNC1=NC=CC(=N)O1,4.0085,79.81,-0.2088,-0.0277,0.1811,0.125611,30.35,-434.113775,-434.105324,-434.10438,-434.14762,9
32029,CNc1[nH]c(=O)ccn1,4.6238,77.21,-0.217,-0.0222,0.1948,0.126624,30.192,-434.145569,-434.137289,-434.136345,-434.17871,9
32030,CNc1nccc(=O)o1,4.1181,74.33,-0.2268,-0.0401,0.1866,0.113502,29.284,-454.019619,-454.01134,-454.010396,-454.053586,9
32031,CNC1=NC=NC(=N)O1,4.5264,74.85,-0.2341,-0.0416,0.1925,0.114559,28.746,-450.173857,-450.165687,-450.164743,-450.20771,9
32032,CNc1[nH]c(=O)ncn1,7.1285,72.47,-0.2446,-0.0334,0.2112,0.114992,28.967,-450.204167,-450.195913,-450.194968,-450.238658,9
32033,CNc1ncnc(=O)o1,6.2617,69.38,-0.2583,-0.0536,0.2047,0.102078,28.032,-470.078217,-470.070172,-470.069227,-470.111783,9
32034,COC1=CC=CC(=N)O1,3.0907,79.85,-0.1959,-0.031,0.1649,0.124628,29.981,-437.916695,-437.908597,-437.907652,-437.949726,9
32035,COc1cccc(=O)[nH]1,4.2365,77.58,-0.2004,-0.0227,0.1778,0.12576,29.656,-437.950021,-437.942142,-437.941198,-437.982685,9
32036,COc1cccc(=O)o1,3.3883,74.64,-0.2144,-0.0428,0.1716,0.112518,29.009,-457.824272,-457.816351,-457.815407,-457.857067,9
32037,COC1=CC=NC(=N)O1,3.5796,75.06,-0.2178,-0.0476,0.1703,0.113198,28.731,-453.973177,-453.965233,-453.964289,-454.006218,9
32038,COc1ccnc(=O)[nH]1,6.5074,72.61,-0.2248,-0.0387,0.1861,0.114091,28.551,-454.004159,-453.996412,-453.995468,-454.036765,9
32039,COc1ccnc(=O)o1,5.1627,69.96,-0.2417,-0.059,0.1827,0.100399,28.426,-473.879689,-473.871687,-473.870743,-473.912706,9
32040,COC1=CN=CC(=N)N1,3.557,80.29,-0.1928,-0.0379,0.1549,0.125944,29.845,-434.086651,-434.078667,-434.077723,-434.119504,9
32041,COC1=CN=CC(=N)O1,4.048,76.57,-0.2112,-0.0551,0.156,0.112662,29.023,-453.957465,-453.949453,-453.948509,-453.990593,9
32042,COc1cncc(=O)[nH]1,5.1509,74.49,-0.2137,-0.0468,0.1669,0.113767,28.722,-453.990133,-453.982357,-453.981412,-454.022804,9
32043,COc1cncc(=O)o1,3.4978,71.71,-0.2282,-0.0689,0.1593,0.100502,28.065,-473.862391,-473.85458,-473.853636,-473.895196,9
32044,COC1=NC=CC(=N)N1,2.272,77.6,-0.2096,-0.0236,0.186,0.126991,29.324,-434.118491,-434.110608,-434.109664,-434.151097,9
32045,COC1=NC=CC(=N)O1,3.0687,74.13,-0.2269,-0.0403,0.1866,0.113689,28.536,-453.984261,-453.976451,-453.975506,-454.016892,9
32046,COc1[nH]c(=O)ccn1,3.8132,71.83,-0.2343,-0.0325,0.2018,0.114712,28.291,-454.022071,-454.014357,-454.013413,-454.054579,9
32047,COc1nccc(=O)o1,4.127,68.65,-0.2499,-0.0542,0.1957,0.101458,27.595,-473.888318,-473.880645,-473.879701,-473.920868,9
32048,COC1=NC=NC(=N)N1,4.0242,72.57,-0.2299,-0.0389,0.1911,0.115385,28.215,-450.177628,-450.169836,-450.168891,-450.210356,9
32049,COC1=NC=NC(=N)O1,4.021,69.02,-0.2522,-0.0582,0.194,0.102205,27.32,-470.041017,-470.033309,-470.032365,-470.073848,9
32050,COc1[nH]c(=O)ncn1,5.8341,66.84,-0.2636,-0.0485,0.2151,0.103031,27.211,-470.078368,-470.070742,-470.069798,-470.110994,9
32051,COc1ncnc(=O)o1,5.4999,63.69,-0.2836,-0.071,0.2126,0.089638,26.661,-489.944718,-489.937077,-489.936133,-489.977496,9
32052,OCC1=CC=CC(=N)O1,2.7184,78.1,-0.2122,-0.0459,0.1663,0.125156,30.068,-437.914708,-437.906709,-437.905764,-437.947542,9
32053,c1cc([nH]c(=O)c1)CO,4.8228,76.45,-0.2099,-0.0333,0.1766,0.12575,30.039,-437.951428,-437.94325,-437.942306,-437.985092,9
32054,c1cc(oc(=O)c1)CO,3.8584,72.51,-0.2342,-0.0576,0.1766,0.112962,29.093,-457.819382,-457.811537,-457.810592,-457.852126,9
32055,OCC1=CC=NC(=N)O1,3.77,73.21,-0.2319,-0.0658,0.1661,0.113374,29.002,-453.965797,-453.957852,-453.956908,-453.998967,9
32056,c1cnc(=O)[nH]c1CO,7.0312,71.58,-0.2323,-0.0524,0.1799,0.113953,28.975,-454.002541,-453.994478,-453.993534,-454.036145,9
32057,c1cnc(=O)oc1CO,5.1656,67.76,-0.2598,-0.0766,0.1832,0.100907,28.221,-473.869796,-473.861975,-473.861031,-473.902809,9
32058,OCC1=CN=CC(=N)N1,1.9799,78.59,-0.2062,-0.0524,0.1538,0.126482,29.953,-434.090666,-434.08269,-434.081746,-434.123512,9
32059,OCC1=CN=CC(=N)O1,1.3983,74.11,-0.2354,-0.0757,0.1597,0.113433,28.981,-453.95363,-453.945731,-453.944787,-453.986693,9
32060,c1c([nH]c(=O)cn1)CO,5.4651,72.91,-0.2249,-0.0555,0.1694,0.113785,29.133,-453.992023,-453.98393,-453.982986,-454.025904,9
32061,c1c(oc(=O)cn1)CO,2.7821,68.88,-0.2514,-0.0822,0.1692,0.101006,28.172,-473.858177,-473.850432,-473.849488,-473.890929,9
32062,OCC1=NC=CC(=N)N1,1.2571,76.81,-0.2243,-0.0459,0.1784,0.126837,29.454,-434.11149,-434.103637,-434.102692,-434.144341,9
32063,OCC1=NC=CC(=N)O1,0.5078,73.07,-0.2452,-0.0624,0.1828,0.113329,28.971,-453.977537,-453.96965,-453.968705,-454.010402,9
32064,c1cnc([nH]c1=O)CO,0.6467,71.12,-0.2523,-0.0546,0.1977,0.114533,28.443,-454.014497,-454.0068,-454.005855,-454.047271,9
32065,c1cnc(oc1=O)CO,2.2767,67.62,-0.2711,-0.0756,0.1956,0.101066,28.052,-473.880668,-473.872897,-473.871952,-473.913534,9
32066,OCC1=NC=NC(=N)N1,1.0248,71.76,-0.244,-0.0641,0.1799,0.115048,28.451,-450.167799,-450.159993,-450.159049,-450.200923,9
32067,OCC1=NC=NC(=N)O1,1.523,68.04,-0.269,-0.0832,0.1858,0.101572,27.904,-470.030915,-470.023056,-470.022112,-470.064186,9
32068,c1nc([nH]c(=O)n1)CO,2.8366,66.13,-0.2777,-0.0739,0.2038,0.102635,27.491,-470.067771,-470.060107,-470.059163,-470.100822,9
32069,c1nc(oc(=O)n1)CO,2.386,62.77,-0.2932,-0.0954,0.1977,0.088995,27.215,-489.933284,-489.925482,-489.924538,-489.966618,9
32070,Cc1cccc(c1)CO,1.3457,86.58,-0.2358,-0.0018,0.234,0.160286,32.69,-385.961033,-385.952158,-385.951214,-385.995819,9
32071,Cc1cc(ccn1)CO,1.4878,82.04,-0.248,-0.0216,0.2264,0.148643,31.651,-402.011831,-402.003142,-402.002198,-402.046131,9
32072,Cc1cc(cnc1)CO,1.4542,82.08,-0.2482,-0.024,0.2242,0.148803,31.576,-402.008809,-402.000091,-401.999147,-402.043331,9
32073,Cc1ccnc(c1)CO,1.0971,82.34,-0.2438,-0.014,0.2298,0.148287,31.904,-402.011847,-402.002956,-402.002012,-402.046648,9
32074,Cc1cc(ncn1)CO,2.4789,77.69,-0.2446,-0.03,0.2146,0.136522,30.959,-418.066455,-418.057695,-418.056751,-418.101022,9
32075,Cc1cccc(n1)CO,0.3357,82.57,-0.2393,-0.0162,0.2231,0.148132,32.011,-402.013428,-402.004533,-402.003589,-402.04815,9
32076,Cc1nccc(n1)CO,2.2897,77.78,-0.2408,-0.03,0.2107,0.136374,31.028,-418.066878,-418.058105,-418.057161,-418.101569,9
32077,Cc1cncc(n1)CO,2.0971,78.69,-0.2377,-0.0418,0.1959,0.136278,31.078,-418.057469,-418.04869,-418.047746,-418.092037,9
32078,Cc1ccnc(n1)CO,4.1691,78.05,-0.2516,-0.0455,0.2062,0.136634,30.619,-418.070868,-418.06231,-418.061366,-418.105398,9
32079,Cc1ncnc(n1)CO,2.1705,73.2,-0.2657,-0.0534,0.2123,0.124824,29.736,-434.126277,-434.117791,-434.116847,-434.160666,9
32080,CCc1cccc(c1)C,0.2932,94.22,-0.2305,0.0064,0.2369,0.183522,34.103,-350.040171,-350.030964,-350.03002,-350.075407,9
32081,CCc1cccc(n1)C,1.3444,90.03,-0.2414,-0.0175,0.2239,0.17182,33.14,-366.093711,-366.084651,-366.083706,-366.128796,9
32082,CCc1cccc(c1)N,1.497,91.62,-0.1968,0.0101,0.2069,0.17291,33.97,-366.090998,-366.082214,-366.08127,-366.124844,9
32083,CCc1cccc(c1)O,1.4797,86.55,-0.2154,0.0029,0.2184,0.1606,32.622,-385.96941,-385.960933,-385.959988,-386.002945,9
32084,CCc1cccc(n1)O,1.0421,82.65,-0.228,-0.018,0.21,0.149533,31.087,-402.033884,-402.025732,-402.024787,-402.067137,9
32085,CCc1ccnc(c1)C,2.1998,89.74,-0.2443,-0.0157,0.2286,0.17194,33.033,-366.091655,-366.082607,-366.081662,-366.126694,9
32086,CCc1ccnc(n1)C,1.734,85.18,-0.24,-0.031,0.209,0.160026,32.172,-382.147338,-382.138342,-382.137398,-382.182795,9
32087,CCc1ccnc(n1)N,0.8048,82.77,-0.2223,-0.0233,0.1989,0.149961,31.845,-398.210557,-398.202092,-398.201148,-398.2442,9
32088,CCc1ccnc(c1)O,1.5187,82.24,-0.2303,-0.0162,0.2141,0.149536,31.041,-402.031833,-402.023617,-402.022673,-402.065599,9
32089,CCc1ccnc(n1)O,2.1773,77.75,-0.251,-0.0362,0.2147,0.138068,29.87,-418.088125,-418.080113,-418.079169,-418.121501,9
32090,CCc1cc(cnc1)C,2.4696,89.75,-0.2429,-0.0182,0.2247,0.172061,32.988,-366.088499,-366.079443,-366.078499,-366.123498,9
32091,CCc1cncc(n1)C,0.8386,86.07,-0.2384,-0.0431,0.1954,0.16,32.19,-382.138854,-382.129921,-382.128977,-382.173737,9
32092,CCc1cc(cnc1)N,3.1066,87.47,-0.2089,-0.0111,0.1977,0.161431,32.844,-382.138693,-382.130072,-382.129128,-382.172257,9
32093,CCc1cncc(n1)N,1.9991,84.04,-0.2189,-0.0323,0.1866,0.149584,31.954,-398.196251,-398.187789,-398.186845,-398.22976,9
32094,CCc1cc(cnc1)O,3.5495,82.49,-0.2283,-0.0188,0.2094,0.149032,31.524,-402.015745,-402.007402,-402.006458,-402.049166,9
32095,CCc1cncc(n1)O,1.9322,78.99,-0.2408,-0.0429,0.1979,0.137602,30.166,-418.077091,-418.069035,-418.068091,-418.110328,9
32096,CCc1cc(ccn1)C,2.1545,90.01,-0.2448,-0.0154,0.2294,0.171988,33.02,-366.092037,-366.082983,-366.082039,-366.127195,9
32097,CCc1nccc(n1)C,1.802,85.25,-0.2404,-0.0311,0.2092,0.160052,32.155,-382.147254,-382.138258,-382.137314,-382.183047,9
32098,CCc1nccc(n1)N,3.1032,82.76,-0.2314,-0.014,0.2173,0.149856,31.914,-398.208247,-398.199748,-398.198804,-398.242075,9
32099,CCc1cc(ccn1)O,2.3991,82.37,-0.2452,-0.0042,0.241,0.149235,31.363,-402.022894,-402.014632,-402.013688,-402.056295,9
32100,CCc1nccc(n1)O,0.9119,77.79,-0.2524,-0.0264,0.226,0.137975,29.95,-418.088866,-418.080825,-418.079881,-418.122381,9
32101,CCc1cc(ncn1)C,2.3473,85.27,-0.244,-0.0311,0.2129,0.160275,32.07,-382.146786,-382.13786,-382.136916,-382.181665,9
32102,CCc1ncnc(n1)C,0.7386,80.17,-0.2591,-0.0403,0.2188,0.148362,31.179,-398.203805,-398.194864,-398.19392,-398.239927,9
32103,CCc1cc(ncn1)N,3.2808,82.81,-0.2331,-0.013,0.2201,0.150016,31.848,-398.207818,-398.19936,-398.198416,-398.241253,9
32104,CCc1ncnc(n1)N,2.1506,77.75,-0.2493,-0.0277,0.2216,0.138105,31.053,-414.271229,-414.262582,-414.261638,-414.305592,9
32105,CCc1cc(ncn1)O,1.0898,77.82,-0.256,-0.0251,0.231,0.138115,29.892,-418.088354,-418.080345,-418.079401,-418.12156,9
32106,CCc1ncnc(n1)O,2.0563,72.68,-0.2711,-0.044,0.2272,0.126548,28.757,-434.146011,-434.138104,-434.13716,-434.179633,9
32107,Cc1cccc(c1)NC,1.6007,93.23,-0.1879,0.0153,0.2032,0.172213,34.071,-366.084163,-366.075042,-366.074098,-366.118573,9
32108,CNc1cccc(c1)N,1.4893,90.23,-0.1815,0.0214,0.203,0.161645,33.915,-382.134863,-382.126174,-382.12523,-382.167776,9
32109,CNc1cccc(c1)O,0.9347,85.39,-0.1893,0.0157,0.205,0.149181,32.714,-402.013899,-402.005449,-402.004504,-402.046685,9
32110,CNc1cccc(n1)O,2.453,81.72,-0.1953,-0.0007,0.1946,0.13816,31.14,-418.085102,-418.076902,-418.075958,-418.117905,9
32111,Cc1nccc(n1)NC,3.4923,84.4,-0.2195,-0.0095,0.21,0.148789,32.128,-398.202986,-398.193881,-398.192937,-398.238332,9
32112,CNc1ccnc(c1)O,3.2022,80.96,-0.2126,0.0032,0.2158,0.138204,31.184,-418.079842,-418.071586,-418.070641,-418.112704,9
32113,CNc1ccnc(n1)O,3.2885,76.6,-0.2207,-0.0117,0.209,0.126905,29.8,-434.144617,-434.13653,-434.135586,-434.177705,9
32114,Cc1cc(cnc1)NC,3.4093,89.1,-0.2001,-0.0105,0.1897,0.160659,32.972,-382.131765,-382.122751,-382.121806,-382.166289,9
32115,Cc1cncc(n1)NC,2.3235,85.97,-0.208,-0.0295,0.1785,0.148685,32.168,-398.190011,-398.181071,-398.180126,-398.224207,9
32116,CNc1cc(cnc1)N,3.4921,86.43,-0.1911,-0.0008,0.1903,0.150085,32.806,-398.181988,-398.173434,-398.172489,-398.214858,9
32117,CNc1cncc(n1)N,2.6256,83.55,-0.1936,-0.0161,0.1776,0.138249,31.94,-414.247118,-414.238622,-414.237677,-414.280183,9
32118,CNc1cc(cnc1)O,2.2129,81.53,-0.2,-0.0074,0.1926,0.137648,31.547,-418.060396,-418.052096,-418.051151,-418.093132,9
32119,CNc1cncc(n1)O,3.6757,78.45,-0.2058,-0.0258,0.18,0.12617,30.267,-434.128136,-434.119985,-434.119041,-434.161073,9
32120,Cc1ccnc(n1)NC,0.5579,84.84,-0.2105,-0.0204,0.1901,0.148797,32.091,-398.205407,-398.196245,-398.195301,-398.241091,9
32121,CNc1nccc(n1)N,2.0512,82.06,-0.2021,-0.0003,0.2018,0.138681,31.79,-414.26594,-414.257346,-414.256402,-414.299412,9
32122,CNc1cc(ccn1)O,3.0045,81.07,-0.2009,0.0055,0.2065,0.137816,31.384,-418.074481,-418.066177,-418.065233,-418.10743,9
32123,CNc1nccc(n1)O,1.6498,77.01,-0.2132,-0.0112,0.2021,0.126707,29.949,-434.147038,-434.138843,-434.137898,-434.180349,9
32124,Cc1cc(ncn1)NC,3.7184,84.03,-0.2211,-0.0098,0.2113,0.149059,32.026,-398.202363,-398.193352,-398.192408,-398.236954,9
32125,Cc1ncnc(n1)NC,2.4312,79.55,-0.2371,-0.0245,0.2127,0.137538,30.887,-414.266136,-414.257203,-414.256258,-414.301114,9
32126,CNc1cc(ncn1)N,3.7043,81.09,-0.2138,0.0084,0.2222,0.138681,31.789,-414.262469,-414.253844,-414.2529,-414.296403,9
32127,CNc1ncnc(n1)N,2.2964,77.18,-0.2274,-0.0068,0.2207,0.127406,30.534,-430.332122,-430.323579,-430.322634,-430.366249,9
32128,CNc1cc(ncn1)O,2.5057,76.33,-0.2229,-0.0022,0.2208,0.126832,29.896,-434.144111,-434.135967,-434.135023,-434.177334,9
32129,CNc1ncnc(n1)O,1.6344,72.3,-0.24,-0.0212,0.2188,0.115736,28.332,-450.208938,-450.200999,-450.200055,-450.242507,9
32130,Cc1cccc(c1)OC,0.9075,88.05,-0.2122,0.0083,0.2205,0.160002,32.464,-385.958648,-385.949912,-385.948968,-385.992743,9
32131,Cc1cccc(n1)OC,0.593,83.68,-0.2223,-0.0137,0.2086,0.148487,31.404,-402.021819,-402.013279,-402.012335,-402.055256,9
32132,COc1cccc(c1)N,1.0092,85.26,-0.196,0.015,0.2109,0.149375,32.363,-402.009692,-402.001369,-402.000425,-402.042371,9
32133,COc1cccc(n1)N,1.8176,81.22,-0.1983,0.0013,0.1996,0.138025,31.169,-418.078881,-418.070743,-418.069798,-418.111426,9
32134,COc1cccc(c1)O,1.7706,80.31,-0.2119,0.0078,0.2198,0.13694,31.068,-421.887876,-421.879828,-421.878883,-421.920391,9
32135,COc1cccc(n1)O,0.8261,76.26,-0.2144,-0.0082,0.2062,0.126004,29.455,-437.960614,-437.952852,-437.951908,-437.992945,9
32136,Cc1cc(ccn1)OC,2.6518,83.52,-0.2412,-0.0033,0.2379,0.148535,31.348,-402.011929,-402.003407,-402.002463,-402.045475,9
32137,Cc1nccc(n1)OC,1.5786,78.67,-0.2475,-0.0225,0.225,0.136799,30.395,-418.07723,-418.068747,-418.067803,-418.110958,9
32138,COc1ccnc(n1)N,1.7261,76.16,-0.2182,-0.0089,0.2093,0.126633,30.09,-434.140286,-434.132267,-434.131323,-434.172803,9
32139,COc1ccnc(c1)O,2.5444,75.87,-0.2314,-0.0081,0.2233,0.126049,29.402,-437.951742,-437.94401,-437.943066,-437.984066,9
32140,COc1ccnc(n1)O,3.0605,71.09,-0.2417,-0.0219,0.2198,0.114698,28.172,-454.016957,-454.009373,-454.008429,-454.049231,9
32141,Cc1cc(cnc1)OC,1.759,83.82,-0.2263,-0.0181,0.2082,0.148442,31.369,-402.005584,-401.996968,-401.996024,-402.039691,9
32142,Cc1cncc(n1)OC,2.0263,79.92,-0.2345,-0.0382,0.1964,0.136624,30.463,-418.065642,-418.057214,-418.05627,-418.099011,9
32143,COc1cc(cnc1)N,2.1902,81.33,-0.2065,-0.008,0.1985,0.137796,31.26,-418.056153,-418.047966,-418.047022,-418.088783,9
32144,COc1cncc(n1)N,3.1617,77.76,-0.2091,-0.0241,0.185,0.126073,30.276,-434.122446,-434.114396,-434.113452,-434.154994,9
32145,COc1cc(cnc1)O,0.5234,76.35,-0.223,-0.016,0.207,0.125396,29.897,-437.933721,-437.925827,-437.924883,-437.966179,9
32146,COc1cncc(n1)O,3.0266,72.82,-0.2264,-0.0347,0.1917,0.114019,28.55,-454.002529,-453.994857,-453.993913,-454.034865,9
32147,Cc1ccnc(c1)OC,1.0696,83.87,-0.2248,-0.0105,0.2143,0.148573,31.339,-402.02014,-402.01155,-402.010605,-402.053831,9
32148,Cc1ccnc(n1)OC,1.7666,79.26,-0.2447,-0.0324,0.2122,0.136773,30.327,-418.076021,-418.06751,-418.066566,-418.110213,9
32149,COc1cc(ccn1)N,2.43,81.02,-0.2202,0.0037,0.224,0.13803,31.221,-418.073922,-418.065733,-418.064789,-418.106516,9
32150,COc1nccc(n1)N,2.4838,76.6,-0.227,-0.0115,0.2155,0.126556,30.117,-434.137611,-434.129584,-434.12864,-434.170085,9
32151,COc1cc(ccn1)O,1.7474,76.17,-0.2283,-0.0053,0.223,0.125676,29.769,-437.950537,-437.942645,-437.941701,-437.982977,9
32152,COc1nccc(n1)O,0.6213,71.6,-0.2442,-0.0236,0.2205,0.114686,28.134,-454.018094,-454.010533,-454.009589,-454.050299,9
32153,Cc1cc(ncn1)OC,1.5753,79.13,-0.2515,-0.0193,0.2323,0.137002,30.311,-418.07655,-418.068115,-418.067171,-418.109995,9
32154,Cc1ncnc(n1)OC,1.0625,74.17,-0.2628,-0.0383,0.2245,0.125289,29.278,-434.134561,-434.126205,-434.12526,-434.168332,9
32155,COc1cc(ncn1)N,2.0117,76.47,-0.2291,-0.006,0.2231,0.126616,30.116,-434.13676,-434.128698,-434.127754,-434.169334,9
32156,COc1ncnc(n1)N,0.8267,71.44,-0.2498,-0.0208,0.229,0.114901,29.193,-450.202064,-450.193878,-450.192934,-450.235038,9
32157,COc1cc(ncn1)O,0.6328,71.54,-0.2495,-0.0182,0.2313,0.114679,28.205,-454.017155,-454.009529,-454.008585,-454.049484,9
32158,COc1ncnc(n1)O,2.0244,66.56,-0.2718,-0.037,0.2348,0.103369,26.895,-470.076613,-470.069195,-470.068251,-470.108809,9
32159,c1cc(cc(c1)N)CO,2.278,83.99,-0.2008,0.0032,0.204,0.149702,32.568,-402.012151,-402.003726,-402.002782,-402.045329,9
32160,c1cnc(cc1CO)N,0.735,79.55,-0.2118,-0.0115,0.2003,0.13834,31.353,-418.06993,-418.061749,-418.060805,-418.102803,9
32161,c1c(cncc1N)CO,2.6711,79.85,-0.2132,-0.0176,0.1956,0.138164,31.457,-418.059334,-418.051044,-418.050099,-418.092499,9
32162,c1c(ncnc1N)CO,2.7723,75.16,-0.2305,-0.0103,0.2202,0.126272,30.744,-434.12786,-434.119561,-434.118616,-434.160987,9
32163,c1cc(nc(c1)N)CO,1.169,80.17,-0.2063,-0.0073,0.199,0.137812,31.706,-418.070712,-418.062313,-418.061368,-418.10399,9
32164,c1cnc(nc1CO)N,1.892,75.32,-0.2213,-0.0227,0.1986,0.126194,30.733,-434.129794,-434.12149,-434.120546,-434.163052,9
32165,c1c(nc(cn1)N)CO,2.8333,76.57,-0.2179,-0.0314,0.1865,0.125849,30.84,-434.114526,-434.106203,-434.105259,-434.14784,9
32166,c1cnc(nc1N)CO,5.4582,75.52,-0.2439,-0.0272,0.2167,0.126399,30.422,-434.132867,-434.124784,-434.12384,-434.165686,9
32167,c1nc(nc(n1)N)CO,3.9671,70.48,-0.2553,-0.0418,0.2136,0.114577,29.537,-450.194554,-450.186299,-450.185355,-450.228002,9
32168,c1cnc(nc1O)CN,2.102,73.47,-0.2381,-0.0284,0.2097,0.126995,29.592,-434.130774,-434.122705,-434.121761,-434.165593,9
32169,c1nc(nc(n1)O)CN,1.925,68.5,-0.2448,-0.0457,0.1991,0.11559,28.378,-450.188477,-450.180608,-450.179664,-450.22197,9
32170,c1cc(cc(c1)O)CO,0.7114,78.95,-0.2202,-0.0036,0.2166,0.137398,31.16,-421.890703,-421.882595,-421.881651,-421.92365,9
32171,c1cc(nc(c1)O)CO,1.4963,75.14,-0.2267,-0.017,0.2097,0.125807,29.981,-437.9532,-437.945189,-437.944245,-437.98622,9
32172,c1cnc(cc1CO)O,2.3723,74.85,-0.2288,-0.0176,0.2112,0.125826,29.898,-437.95039,-437.94232,-437.941376,-437.984106,9
32173,c1cnc(nc1CO)O,1.893,70.28,-0.25,-0.0355,0.2145,0.114329,28.76,-454.00762,-453.999796,-453.998852,-454.04046,9
32174,c1c(cncc1O)CO,2.2869,74.87,-0.2335,-0.0249,0.2086,0.12583,30.056,-437.936443,-437.928463,-437.927518,-437.969388,9
32175,c1c(nc(cn1)O)CO,3.2141,71.56,-0.2396,-0.042,0.1976,0.113824,29.083,-453.995316,-453.987395,-453.98645,-454.028358,9
32176,c1cnc(cc1O)CO,2.0363,74.74,-0.2415,-0.0024,0.239,0.125558,30.221,-437.943364,-437.935264,-437.93432,-437.976488,9
32177,c1cnc(nc1O)CO,3.0362,70.57,-0.2551,-0.0401,0.215,0.114503,28.414,-454.012548,-454.004941,-454.003997,-454.04511,9
32178,c1c(ncnc1O)CO,1.3284,70.3,-0.2576,-0.0227,0.2349,0.114346,28.781,-454.00796,-454.000122,-453.999178,-454.04082,9
32179,c1nc(nc(n1)O)CO,0.7658,65.52,-0.2711,-0.0552,0.2158,0.102823,27.471,-470.067354,-470.059762,-470.058817,-470.100122,9
32180,CCc1cccn1C=O,2.7792,82.08,-0.2197,-0.0357,0.184,0.148576,31.377,-402.01306,-402.004628,-402.003684,-402.046281,9
32181,CCc1cncn1C=O,3.6023,76.88,-0.2392,-0.0517,0.1875,0.137079,30.204,-418.068774,-418.060444,-418.0595,-418.102055,9
32182,CCc1nccn1C=O,1.6062,77.07,-0.2397,-0.0496,0.1901,0.137013,30.269,-418.072193,-418.06386,-418.062916,-418.105545,9
32183,CNc1cccn1C=O,3.6223,78.6,-0.2109,-0.0305,0.1804,0.137129,30.89,-418.051629,-418.043158,-418.042214,-418.085194,9
32184,CNc1cncn1C=O,4.0915,73.46,-0.2278,-0.0467,0.1811,0.125638,29.71,-434.106709,-434.098342,-434.097398,-434.140353,9
32185,CNc1nccn1C=O,2.2427,73.9,-0.2232,-0.0435,0.1797,0.125973,29.601,-434.113994,-434.10574,-434.104796,-434.147254,9
32186,COc1cccn1C=O,3.9296,75.11,-0.2047,-0.0277,0.177,0.124709,29.948,-437.928931,-437.920697,-437.919753,-437.962078,9
32187,COc1cncn1C=O,4.2022,70.16,-0.2235,-0.0449,0.1786,0.113204,28.742,-453.983128,-453.975008,-453.974064,-454.016319,9
32188,COc1nccn1C=O,2.3185,70.42,-0.2257,-0.0394,0.1863,0.113381,28.705,-453.995092,-453.986983,-453.986038,-454.028244,9
32189,c1cn(c(n1)CN)C=O,2.4872,73.55,-0.2387,-0.0446,0.1941,0.126534,29.599,-434.115195,-434.107061,-434.106117,-434.148233,9
32190,c1cc(n(c1)C=O)CO,2.8898,74.91,-0.2198,-0.0374,0.1824,0.124637,30.278,-437.929785,-437.921357,-437.920412,-437.963386,9
32191,c1c(n(cn1)C=O)CO,4.3673,69.88,-0.2395,-0.0536,0.1859,0.113085,29.121,-453.984853,-453.976521,-453.975577,-454.018544,9
32192,c1cn(c(n1)CO)C=O,1.1902,69.73,-0.2465,-0.0529,0.1935,0.113812,28.808,-453.993423,-453.985434,-453.98449,-454.026404,9
32193,Cc1ccccc1CO,1.8669,85.97,-0.2284,0.0081,0.2365,0.160154,32.809,-385.957972,-385.949225,-385.948281,-385.991528,9
32194,Cc1cccnc1CO,1.8855,81.7,-0.2465,-0.0211,0.2254,0.149268,31.435,-402.009809,-402.001431,-402.000487,-402.042896,9
32195,Cc1ccncc1CO,4.0465,81.34,-0.2408,-0.0136,0.2272,0.148676,31.691,-402.006155,-401.997528,-401.996584,-402.039728,9
32196,Cc1cnccc1CO,3.9291,81.36,-0.2436,-0.0137,0.23,0.14875,31.636,-402.007245,-401.998684,-401.99774,-402.040601,9
32197,Cc1cncnc1CO,1.3204,76.7,-0.2475,-0.0412,0.2063,0.137548,30.467,-418.060972,-418.052654,-418.05171,-418.094164,9
32198,Cc1c(cccn1)CO,2.5616,81.81,-0.2396,-0.0097,0.2298,0.148524,31.76,-402.009058,-402.000453,-401.999509,-402.042563,9
32199,Cc1c(nccn1)CO,0.7941,77.98,-0.2432,-0.045,0.1982,0.137203,30.584,-418.056659,-418.04837,-418.047426,-418.089777,9
32200,Cc1c(cncn1)CO,4.0924,76.81,-0.2419,-0.0279,0.2139,0.136911,30.761,-418.060245,-418.051728,-418.050784,-418.093793,9
32201,CCc1ccccc1C,0.5061,93.2,-0.2302,0.0055,0.2357,0.183933,33.953,-350.037649,-350.028771,-350.027827,-350.071223,9
32202,CCc1ccccc1N,1.6043,90.63,-0.1968,0.0105,0.2073,0.173258,33.806,-366.089015,-366.080404,-366.07946,-366.121934,9
32203,CCc1ccccc1O,1.5819,85.89,-0.2144,0.004,0.2185,0.160742,32.582,-385.968132,-385.95975,-385.958806,-386.000988,9
32204,CCc1cccnc1C,2.0391,89.01,-0.2412,-0.0136,0.2275,0.172226,32.943,-366.088517,-366.079744,-366.0788,-366.122135,9
32205,CCc1cccnc1N,2.0708,86.65,-0.2076,-0.0073,0.2004,0.16195,32.561,-382.146965,-382.138579,-382.137634,-382.179767,9
32206,CCc1cccnc1O,0.9344,82.08,-0.2274,-0.0159,0.2115,0.149819,30.933,-402.031361,-402.023289,-402.022345,-402.064142,9
32207,CCc1ccncc1C,2.7722,88.47,-0.2448,-0.0165,0.2283,0.1725,32.798,-366.087104,-366.07836,-366.077416,-366.120676,9
32208,CCc1ccncc1N,3.3354,86.09,-0.2098,-0.0105,0.1993,0.161766,32.639,-382.137666,-382.129184,-382.12824,-382.170591,9
32209,CCc1ccncc1O,3.8436,81.39,-0.2286,-0.0174,0.2112,0.149172,31.477,-402.01522,-402.006943,-402.005999,-402.048125,9
32210,CCc1cnccc1C,2.7205,88.5,-0.2447,-0.0151,0.2296,0.172439,32.833,-366.087048,-366.078275,-366.077331,-366.12066,9
32211,CCc1cnccc1O,2.9645,81.19,-0.244,-0.0054,0.2386,0.149466,31.27,-402.018953,-402.010763,-402.009819,-402.05174,9
32212,CCc1cncnc1C,2.8927,83.92,-0.2431,-0.03,0.2132,0.160575,31.957,-382.140889,-382.132175,-382.131231,-382.174617,9
32213,CCc1cncnc1N,3.8179,81.42,-0.2306,-0.0149,0.2157,0.150348,31.682,-398.202635,-398.194292,-398.193348,-398.235482,9
32214,CCc1cncnc1O,1.8105,77.07,-0.2543,-0.0264,0.2279,0.138354,29.792,-418.084851,-418.076904,-418.07596,-418.117615,9
32215,CCc1c(cccn1)C,1.9125,89.11,-0.2409,-0.0143,0.2266,0.172389,32.875,-366.088664,-366.079908,-366.078964,-366.122346,9
32216,CCc1c(cccn1)N,2.8597,86.87,-0.2075,-0.0096,0.1979,0.161523,32.801,-382.139574,-382.131055,-382.130111,-382.172626,9
32217,CCc1c(cccn1)O,1.1295,82.07,-0.2267,-0.0169,0.2097,0.14909,31.515,-402.018097,-402.009834,-402.00889,-402.051041,9
32218,CCc1c(nccn1)C,0.7956,85.35,-0.2389,-0.0391,0.1997,0.160304,32.039,-382.136367,-382.127676,-382.126732,-382.170178,9
32219,CCc1c(nccn1)N,1.9972,83.27,-0.2183,-0.0306,0.1876,0.1499,31.745,-398.194565,-398.186248,-398.185304,-398.227473,9
32220,CCc1c(nccn1)O,0.9767,78.76,-0.2392,-0.0402,0.1991,0.137763,30.075,-418.077114,-418.069116,-418.068172,-418.110072,9
32221,CCc1c(cncn1)C,2.7829,84.05,-0.2428,-0.0322,0.2107,0.160769,31.869,-382.141155,-382.132466,-382.131522,-382.175046,9
32222,CCc1c(cncn1)N,3.7449,81.98,-0.2225,-0.0277,0.1947,0.149892,31.775,-398.191215,-398.182787,-398.181842,-398.224322,9
32223,CCc1c(cncn1)O,3.1668,77.22,-0.2443,-0.0356,0.2087,0.13739,30.537,-418.06811,-418.059914,-418.05897,-418.101167,9
32224,Cc1ccccc1NC,1.8289,92.27,-0.1887,0.0147,0.2034,0.172799,33.751,-366.083225,-366.07451,-366.073566,-366.116176,9
32225,CNc1ccccc1N,1.6534,88.96,-0.1815,0.0223,0.2038,0.162595,32.821,-382.133846,-382.125548,-382.124604,-382.166333,9
32226,CNc1ccccc1O,1.3264,85.12,-0.1807,0.0196,0.2003,0.149315,32.61,-402.012857,-402.004434,-402.00349,-402.045559,9
32227,Cc1c(cccn1)NC,3.1653,88.36,-0.1989,-0.0046,0.1943,0.161039,32.762,-382.13407,-382.125461,-382.124516,-382.167033,9
32228,CNc1cccnc1N,2.6329,85.13,-0.1902,0.0025,0.1927,0.151238,31.587,-398.191447,-398.183366,-398.182422,-398.223806,9
32229,CNc1cccnc1O,1.9563,81.25,-0.1909,-0.001,0.1899,0.13832,31.0,-418.075154,-418.067061,-418.066116,-418.107682,9
32230,Cc1ccncc1NC,3.6381,87.82,-0.2008,-0.0069,0.194,0.161256,32.643,-382.131619,-382.123012,-382.122068,-382.164598,9
32231,CNc1cnccc1O,3.3819,80.75,-0.1949,0.0031,0.198,0.138021,31.287,-418.062271,-418.054054,-418.05311,-418.094888,9
32232,Cc1c(cncn1)NC,4.1954,83.5,-0.2127,-0.0233,0.1894,0.149366,31.782,-398.185511,-398.176968,-398.176024,-398.218547,9
32233,CNc1cncnc1N,3.6076,78.99,-0.2149,-0.0142,0.2007,0.13965,30.464,-414.242835,-414.234831,-414.233886,-414.275313,9
32234,CNc1cncnc1O,3.1609,76.45,-0.2063,-0.0144,0.192,0.126822,29.859,-434.127483,-434.119519,-434.118575,-434.16,9
32235,Cc1cccnc1NC,2.1071,88.51,-0.1976,-0.0022,0.1954,0.161093,32.825,-382.14208,-382.133326,-382.132382,-382.175279,9
32236,CNc1c(cccn1)N,2.5313,85.48,-0.1891,0.0028,0.1919,0.150957,31.848,-398.191586,-398.18332,-398.182376,-398.224164,9
32237,CNc1c(cccn1)O,2.5433,81.74,-0.1886,0.0011,0.1897,0.137597,31.662,-418.070267,-418.061803,-418.060858,-418.103308,9
32238,Cc1c(nccn1)NC,2.3556,84.96,-0.2081,-0.0249,0.1831,0.149039,32.016,-398.190063,-398.181371,-398.180426,-398.223337,9
32239,CNc1c(nccn1)N,2.2739,81.92,-0.1993,-0.0184,0.1809,0.139253,30.834,-414.246599,-414.238504,-414.23756,-414.279098,9
32240,CNc1c(nccn1)O,1.6145,78.02,-0.2002,-0.0205,0.1797,0.12627,30.281,-434.129932,-434.121738,-434.120793,-434.162881,9
32241,Cc1cncnc1NC,4.0937,83.27,-0.2198,-0.0094,0.2104,0.149517,31.889,-398.198364,-398.189549,-398.188605,-398.231978,9
32242,CNc1c(cncn1)N,4.012,80.45,-0.2074,-0.0073,0.2001,0.139269,30.921,-414.246364,-414.238079,-414.237135,-414.279162,9
32243,CNc1c(cncn1)O,3.6133,76.66,-0.2096,-0.0083,0.2013,0.126061,30.61,-434.125167,-434.116699,-434.115754,-434.158661,9
32244,Cc1ccccc1OC,1.2087,87.38,-0.2109,0.0085,0.2194,0.160302,32.336,-385.958696,-385.950172,-385.949228,-385.991762,9
32245,COc1ccccc1N,1.6156,84.66,-0.1863,0.0183,0.2046,0.149598,32.188,-402.0087,-402.000443,-401.999499,-402.041296,9
32246,COc1ccccc1O,2.5577,79.62,-0.2031,0.0118,0.2149,0.137358,30.746,-421.888615,-421.880643,-421.879698,-421.921144,9
32247,Cc1c(cccn1)OC,3.1781,83.46,-0.2218,-0.0115,0.2103,0.148511,31.34,-402.008269,-401.999851,-401.998907,-402.041384,9
32248,COc1cccnc1N,2.9245,80.81,-0.1952,0.0002,0.1954,0.138201,31.028,-418.065608,-418.057564,-418.05662,-418.098049,9
32249,COc1cccnc1O,2.2005,76.38,-0.2118,-0.0091,0.2026,0.126047,29.362,-437.943445,-437.935744,-437.9348,-437.975697,9
32250,Cc1cnccc1OC,3.2803,82.61,-0.2369,-0.003,0.234,0.148944,31.143,-402.00967,-402.001285,-402.000341,-402.042689,9
32251,COc1ccncc1N,3.672,80.16,-0.201,0.003,0.2041,0.138208,30.989,-418.058531,-418.050426,-418.049481,-418.091031,9
32252,COc1ccncc1O,4.5408,75.2,-0.2209,-0.005,0.216,0.125911,29.601,-437.936793,-437.928963,-437.928019,-437.969196,9
32253,Cc1ccncc1OC,2.2105,82.89,-0.2261,-0.0136,0.2124,0.148791,31.203,-402.006514,-401.998103,-401.997159,-402.039635,9
32254,COc1cnccc1O,2.9405,75.06,-0.2258,-0.0041,0.2217,0.12609,29.415,-437.937703,-437.92992,-437.928976,-437.970152,9
32255,Cc1c(cncn1)OC,3.2538,78.55,-0.2398,-0.0305,0.2092,0.136887,30.326,-418.059122,-418.050781,-418.049837,-418.092339,9
32256,COc1cncnc1N,3.8811,75.67,-0.216,-0.01,0.206,0.126641,30.107,-434.119897,-434.111895,-434.110951,-434.152384,9
32257,COc1cncnc1O,1.8726,71.53,-0.2326,-0.0224,0.2102,0.114596,28.207,-453.995686,-453.988118,-453.987174,-454.027919,9
32258,Cc1cccnc1OC,0.6559,83.4,-0.2218,-0.0104,0.2114,0.148805,31.237,-402.019828,-402.011372,-402.010428,-402.052949,9
32259,COc1c(cccn1)N,1.7818,81.03,-0.1954,-0.0015,0.1939,0.138153,31.071,-418.069694,-418.061541,-418.060597,-418.102239,9
32260,COc1c(cccn1)O,0.8278,75.88,-0.2132,-0.0094,0.2038,0.125942,29.6,-437.948787,-437.940923,-437.939979,-437.98124,9
32261,Cc1c(nccn1)OC,1.4274,79.82,-0.2335,-0.0341,0.1994,0.13674,30.391,-418.066352,-418.05799,-418.057046,-418.099501,9
32262,COc1c(nccn1)N,1.875,77.35,-0.2058,-0.0209,0.1849,0.126377,30.158,-434.124049,-434.116044,-434.1151,-434.156518,9
32263,COc1c(nccn1)O,0.4965,72.96,-0.2233,-0.0311,0.1923,0.114176,28.465,-454.00044,-453.992783,-453.991839,-454.03274,9
32264,Cc1cncnc1OC,2.2894,78.33,-0.2472,-0.0202,0.227,0.137344,30.159,-418.073622,-418.065284,-418.064339,-418.1067,9
32265,COc1c(cncn1)N,3.1714,76.21,-0.2117,-0.0138,0.1979,0.126571,30.028,-434.122412,-434.114353,-434.113409,-434.154969,9
32266,COc1c(cncn1)O,3.1697,71.16,-0.2328,-0.0225,0.2103,0.114312,28.609,-453.999789,-453.992007,-453.991063,-454.032246,9
32267,c1ccc(c(c1)CO)N,1.8297,82.97,-0.2033,0.0073,0.2105,0.15002,32.31,-402.010063,-402.001781,-402.000837,-402.042763,9
32268,c1cc(c(nc1)CO)N,2.4632,79.73,-0.2088,-0.0163,0.1925,0.138934,30.791,-418.065346,-418.057497,-418.056553,-418.097513,9
32269,c1cncc(c1CO)N,2.6351,78.56,-0.2161,-0.014,0.2022,0.138401,31.202,-418.05834,-418.050177,-418.049233,-418.091026,9
32270,c1c(c(ncn1)CO)N,2.6985,74.93,-0.2223,-0.0351,0.1872,0.127186,29.837,-434.115821,-434.10805,-434.107105,-434.148031,9
32271,c1cc(c(nc1)N)CO,0.8317,78.98,-0.2143,-0.0109,0.2034,0.138655,31.083,-418.067858,-418.059787,-418.058843,-418.100457,9
32272,c1cnc(c(n1)CO)N,1.3012,76.1,-0.2201,-0.0364,0.1837,0.127164,29.788,-434.119812,-434.112103,-434.111159,-434.151949,9
32273,c1c(c(ncn1)N)CO,4.9435,74.28,-0.2331,-0.0129,0.2202,0.126623,30.384,-434.120964,-434.112781,-434.111836,-434.153905,9
32274,[NH3+]CC1=NC=NC=C1[O-],4.4091,74.08,-0.2312,-0.0323,0.1989,0.127903,28.442,-434.120371,-434.112954,-434.11201,-434.152352,9
32275,c1ccc(c(c1)CO)O,1.782,78.77,-0.2136,0.0081,0.2217,0.137024,31.443,-421.888923,-421.880646,-421.879702,-421.921948,9
32276,c1cc(c(nc1)O)CO,1.2527,74.69,-0.2264,-0.0127,0.2138,0.126066,29.815,-437.951206,-437.943243,-437.942299,-437.98406,9
32277,c1cncc(c1CO)O,3.0879,74.4,-0.2293,-0.0141,0.2152,0.125495,30.25,-437.936807,-437.92869,-437.927745,-437.969742,9
32278,c1cncc(c1O)CO,3.9097,74.25,-0.2406,-0.0022,0.2384,0.12572,30.148,-437.938432,-437.930326,-437.929382,-437.971469,9
32279,c1c(c(ncn1)O)CO,3.1144,69.81,-0.2525,-0.0236,0.229,0.114581,28.68,-454.003592,-453.995747,-453.994803,-454.036476,9
32280,c1cc(c(nc1)CO)O,1.0171,74.72,-0.2271,-0.0229,0.2042,0.126863,28.962,-437.946128,-437.938679,-437.937735,-437.97807,9
32281,c1cnc(c(n1)CO)O,2.9485,71.72,-0.2461,-0.0515,0.1945,0.11424,28.556,-454.000289,-453.992666,-453.991722,-454.032744,9
32282,c1c(c(ncn1)CO)O,2.562,69.91,-0.2424,-0.0417,0.2008,0.115084,28.019,-453.995285,-453.987909,-453.986965,-454.027297,9
32283,CCc1ccc[nH]c1=O,3.5596,83.25,-0.2107,-0.0324,0.1783,0.149934,31.033,-402.033385,-402.025264,-402.02432,-402.066188,9
32284,CCC1=CC=COC1=N,2.7553,84.54,-0.209,-0.0416,0.1673,0.148887,31.293,-401.991947,-401.983733,-401.982789,-402.024878,9
32285,CCc1cccoc1=O,3.9843,79.15,-0.2307,-0.053,0.1776,0.136667,30.293,-421.896509,-421.888435,-421.887491,-421.929398,9
32286,CCc1cnc[nH]c1=O,1.6796,78.05,-0.237,-0.0428,0.1943,0.138468,29.837,-418.088704,-418.080716,-418.079772,-418.121503,9
32287,CCC1=CN=COC1=N,0.7102,79.26,-0.2331,-0.0525,0.1805,0.137391,30.19,-418.05032,-418.042226,-418.041282,-418.08323,9
32288,CCc1cncoc1=O,2.0593,73.95,-0.2572,-0.0647,0.1925,0.125132,29.232,-437.953771,-437.9458,-437.944856,-437.986676,9
32289,CCc1c(=O)[nH]ccn1,3.231,79.51,-0.2246,-0.0497,0.1749,0.137509,30.339,-418.078329,-418.070199,-418.069255,-418.11156,9
32290,CCC1=NC=COC1=N,1.9668,80.37,-0.2271,-0.059,0.1681,0.136498,30.572,-418.03853,-418.030316,-418.029372,-418.071798,9
32291,CCc1c(=O)occn1,2.4951,75.24,-0.2475,-0.0726,0.1749,0.124277,29.577,-437.940421,-437.932355,-437.931411,-437.973656,9
32292,CNc1ccc[nH]c1=O,2.2167,83.15,-0.1785,-0.0105,0.168,0.138403,31.031,-418.08288,-418.07464,-418.073696,-418.115883,9
32293,CNC1=CC=COC1=N,2.4975,84.92,-0.1848,-0.0302,0.1546,0.137638,30.924,-418.031008,-418.022824,-418.02188,-418.063931,9
32294,CNc1cccoc1=O,4.0317,79.61,-0.1979,-0.0411,0.1568,0.125453,29.933,-437.936283,-437.928239,-437.927295,-437.969146,9
32295,CNc1cnc[nH]c1=O,0.395,78.39,-0.1951,-0.0215,0.1736,0.126918,29.829,-434.13653,-434.128451,-434.127507,-434.169423,9
32296,CNC1=CN=COC1=N,1.1932,79.58,-0.196,-0.031,0.1649,0.125701,30.268,-434.099664,-434.091381,-434.090437,-434.133032,9
32297,CNc1cncoc1=O,2.6581,74.24,-0.2098,-0.0443,0.1655,0.113593,29.205,-454.001446,-453.993362,-453.992418,-454.034508,9
32298,CNc1c(=O)[nH]ccn1,1.1999,78.73,-0.1936,-0.0249,0.1687,0.126694,30.087,-434.138178,-434.129909,-434.128965,-434.17184,9
32299,CNC1=NC=COC1=N,0.1096,79.49,-0.1985,-0.0347,0.1638,0.125757,30.222,-434.099702,-434.091386,-434.090442,-434.133344,9
32300,CNc1c(=O)occn1,2.0077,74.41,-0.2116,-0.0487,0.1629,0.113596,29.217,-454.000508,-453.992353,-453.991408,-454.034011,9
32301,COc1ccc[nH]c1=O,4.0408,77.3,-0.1987,-0.0215,0.1772,0.126214,29.447,-437.945227,-437.937481,-437.936536,-437.977533,9
32302,COC1=CC=COC1=N,3.4827,78.61,-0.199,-0.0308,0.1682,0.125101,29.686,-437.904215,-437.896358,-437.895414,-437.936718,9
32303,COc1cccoc1=O,5.0459,73.15,-0.217,-0.0431,0.1739,0.112982,28.651,-457.80838,-457.800692,-457.799748,-457.84076,9
32304,COC1=CN=CNC1=N,1.7029,78.03,-0.2021,-0.0223,0.1798,0.12671,29.432,-434.091526,-434.083743,-434.082799,-434.123891,9
32305,COc1cnc[nH]c1=O,1.9848,72.44,-0.2211,-0.0324,0.1887,0.114754,28.221,-453.99947,-453.991877,-453.990932,-454.031739,9
32306,COC1=CN=COC1=N,1.5429,73.68,-0.2206,-0.0423,0.1784,0.113624,28.556,-453.961527,-453.953811,-453.952866,-453.99398,9
32307,COc1cncoc1=O,3.3479,68.28,-0.2391,-0.0553,0.1837,0.101453,27.564,-473.864532,-473.856968,-473.856023,-473.896891,9
32308,COC1=NC=CNC1=N,3.1794,78.88,-0.1953,-0.0266,0.1686,0.126252,29.852,-434.095224,-434.087291,-434.086347,-434.127751,9
32309,COc1c(=O)[nH]ccn1,3.2572,73.33,-0.214,-0.0377,0.1763,0.114427,28.562,-454.002597,-453.994891,-453.993947,-454.034971,9
32310,COC1=NC=COC1=N,2.1371,74.22,-0.2178,-0.047,0.1708,0.113362,28.738,-453.963265,-453.955447,-453.954503,-453.995897,9
32311,COc1c(=O)occn1,3.4688,69.03,-0.2351,-0.0611,0.174,0.101239,27.734,-473.864863,-473.857221,-473.856277,-473.897329,9
32312,c1cc(c(=O)[nH]c1)CO,2.2831,75.8,-0.2103,-0.0298,0.1805,0.126221,29.87,-437.95405,-437.946061,-437.945117,-437.986855,9
32313,OCC1=CC=COC1=N,1.5373,77.19,-0.209,-0.0393,0.1697,0.125143,30.159,-437.913233,-437.90515,-437.904206,-437.946109,9
32314,c1cc(c(=O)oc1)CO,3.0799,71.78,-0.2302,-0.051,0.1792,0.112963,29.116,-457.817172,-457.809237,-457.808293,-457.850017,9
32315,c1c(c(=O)[nH]cn1)CO,0.7121,70.75,-0.2365,-0.0405,0.1961,0.114733,28.684,-454.00818,-454.000322,-453.999378,-454.040992,9
32316,OCC1=CN=COC1=N,0.562,72.05,-0.2333,-0.0506,0.1827,0.113625,29.061,-453.970414,-453.962447,-453.961503,-454.003291,9
32317,c1c(c(=O)ocn1)CO,1.731,66.73,-0.2563,-0.0629,0.1934,0.101399,28.067,-473.873257,-473.865421,-473.864477,-473.906128,9
32318,OCC1=NC=CNC1=N,6.0442,78.11,-0.2148,-0.0522,0.1626,0.126296,29.943,-434.094726,-434.086878,-434.085933,-434.12721,9
32319,c1cnc(c(=O)[nH]1)CO,2.4468,72.69,-0.2258,-0.0508,0.175,0.113966,29.052,-453.992715,-453.984832,-453.983888,-454.025522,9
32320,OCC1=NC=COC1=N,4.0463,73.6,-0.2388,-0.0723,0.1665,0.11324,28.98,-453.961293,-453.953503,-453.952558,-453.993926,9
32321,c1coc(=O)c(n1)CO,1.2401,68.63,-0.2483,-0.0741,0.1742,0.100698,28.294,-473.85454,-473.846714,-473.84577,-473.887388,9
32322,CCc1c[nH]c(=O)n1C,3.7821,78.62,-0.1846,0.0415,0.2261,0.159771,34.142,-419.276941,-419.267524,-419.266579,-419.311294,9
32323,CCC1=COC(=N)N1C,3.5914,79.58,-0.1835,0.0342,0.2177,0.159154,33.94,-419.239151,-419.229776,-419.228832,-419.273645,9
32324,CCc1coc(=O)n1C,5.0773,74.22,-0.2072,0.0264,0.2336,0.147446,32.554,-439.148743,-439.139649,-439.138705,-439.183014,9
32325,CN1C(=N)OC=C1CN,4.5387,76.7,-0.1834,0.0262,0.2096,0.148783,33.219,-435.281529,-435.272465,-435.271521,-435.315355,9
32326,CN1C(=N)OC=C1CO,2.4359,72.26,-0.1894,0.0279,0.2174,0.135661,32.57,-455.157644,-455.148519,-455.147575,-455.19202,9
32327,Cn1c(c[nH]c1=O)CO,2.5239,71.21,-0.1908,0.0356,0.2264,0.136427,32.69,-455.196137,-455.187039,-455.186095,-455.230146,9
32328,Cn1c(coc1=O)CO,4.0658,66.87,-0.2132,0.0215,0.2348,0.124015,31.162,-475.066988,-475.058186,-475.057242,-475.100927,9
32329,CNc1coc(=O)n1C,5.6477,71.13,-0.1993,0.032,0.2313,0.136267,32.057,-455.185398,-455.176411,-455.175466,-455.219342,9
32330,Cn1c(c[nH]c1=O)OC,3.7061,71.34,-0.1865,0.0448,0.2313,0.135516,32.784,-455.1867,-455.177314,-455.17637,-455.221306,9
32331,COC1=COC(=N)N1C,4.2237,72.69,-0.1806,0.0562,0.2368,0.135193,32.58,-455.152911,-455.143603,-455.142659,-455.187978,9
32332,Cn1c(coc1=O)OC,4.9919,67.19,-0.2095,0.0292,0.2387,0.123197,31.143,-475.057735,-475.048675,-475.047731,-475.092434,9
32333,CCc1ccc(=O)[nH]c1,4.3189,84.06,-0.2099,-0.0357,0.1743,0.149687,31.13,-402.030212,-402.021988,-402.021044,-402.063441,9
32334,CCc1c[nH]c(=O)cn1,3.9792,80.65,-0.2237,-0.0583,0.1654,0.137695,30.275,-418.074363,-418.066273,-418.065328,-418.107456,9
32335,CCc1c[nH]c(=O)nc1,6.0827,79.32,-0.2304,-0.0555,0.1749,0.137873,30.105,-418.080256,-418.072117,-418.071173,-418.113644,9
32336,CCC1=COC(=N)C=C1,3.6009,85.81,-0.2084,-0.0439,0.1645,0.148629,31.429,-401.98982,-401.981487,-401.980543,-402.023137,9
32337,CCC1=COC(=N)C=N1,2.7184,82.06,-0.2256,-0.0664,0.1592,0.13667,30.531,-418.03522,-418.027014,-418.026069,-418.068471,9
32338,CCC1=COC(=N)N=C1,4.7449,80.91,-0.2273,-0.0657,0.1616,0.136889,30.344,-418.039488,-418.03122,-418.030275,-418.073201,9
32339,CCc1ccc(=O)oc1,4.8929,79.7,-0.2311,-0.0563,0.1747,0.136456,30.412,-421.893993,-421.885826,-421.884882,-421.927239,9
32340,CCc1coc(=O)cn1,3.4967,76.23,-0.2469,-0.0812,0.1656,0.124458,29.537,-437.936587,-437.928551,-437.927607,-437.969735,9
32341,CCc1cnc(=O)oc1,6.0601,75.01,-0.2546,-0.0766,0.178,0.124431,29.533,-437.943385,-437.935245,-437.934301,-437.976988,9
32342,CNc1ccc(=O)[nH]c1,5.2852,81.83,-0.186,-0.0322,0.1538,0.138392,30.909,-418.068279,-418.060211,-418.059266,-418.100883,9
32343,CNc1c[nH]c(=O)cn1,4.8857,79.67,-0.1893,-0.0563,0.133,0.126079,30.216,-434.114427,-434.106208,-434.105263,-434.147801,9
32344,CNc1c[nH]c(=O)nc1,6.7416,77.11,-0.2088,-0.0544,0.1544,0.126455,29.719,-434.114978,-434.10689,-434.105946,-434.148265,9
32345,CNC1=COC(=N)C=C1,4.5438,83.3,-0.1885,-0.0397,0.1488,0.137369,31.14,-418.028137,-418.019967,-418.019023,-418.060902,9
32346,CNC1=COC(=N)C=N1,3.4707,80.62,-0.1965,-0.0644,0.1321,0.125286,30.228,-434.074298,-434.066071,-434.065127,-434.107584,9
32347,CNC1=COC(=N)N=C1,5.7505,78.73,-0.2031,-0.0619,0.1411,0.125586,30.055,-434.076814,-434.068702,-434.067758,-434.109997,9
32348,CNc1ccc(=O)oc1,5.8836,77.4,-0.204,-0.0523,0.1517,0.125218,30.113,-437.932153,-437.924157,-437.923213,-437.964799,9
32349,CNc1coc(=O)cn1,4.5426,75.16,-0.2089,-0.0787,0.1302,0.113005,29.3,-453.976199,-453.968107,-453.967163,-454.009505,9
32350,CNc1cnc(=O)oc1,7.0658,72.96,-0.2197,-0.0723,0.1474,0.113162,29.215,-453.981006,-453.973037,-453.972093,-454.013984,9
32351,COC1=CNC(=N)C=N1,1.8286,81.14,-0.1841,-0.0564,0.1277,0.125785,29.973,-434.086738,-434.078621,-434.077677,-434.120073,9
32352,COc1ccc(=O)[nH]c1,4.8419,77.03,-0.2004,-0.0371,0.1633,0.125886,29.628,-437.942641,-437.934805,-437.933861,-437.975173,9
32353,COc1c[nH]c(=O)cn1,3.373,74.85,-0.2054,-0.0639,0.1415,0.113737,28.774,-453.991579,-453.983721,-453.982776,-454.024496,9
32354,COc1c[nH]c(=O)nc1,6.851,72.59,-0.2175,-0.0574,0.1602,0.114021,28.609,-453.99104,-453.983293,-453.982349,-454.023696,9
32355,COC1=COC(=N)C=C1,3.9182,78.6,-0.2013,-0.0446,0.1568,0.124873,29.869,-437.902153,-437.894214,-437.89327,-437.934826,9
32356,COC1=COC(=N)C=N1,2.0652,76.37,-0.2073,-0.0727,0.1345,0.112499,29.128,-453.949876,-453.941765,-453.940821,-453.98402,9
32357,COC1=COC(=N)N=C1,4.9617,74.01,-0.2176,-0.0671,0.1505,0.113115,28.791,-453.949955,-453.94208,-453.941136,-453.98302,9
32358,COc1ccc(=O)oc1,4.914,72.8,-0.2207,-0.0574,0.1633,0.112728,28.823,-457.806093,-457.798336,-457.797392,-457.838644,9
32359,COc1coc(=O)cn1,3.6336,70.79,-0.2253,-0.0869,0.1384,0.100372,28.089,-473.851887,-473.844033,-473.843089,-473.885138,9
32360,COc1cnc(=O)oc1,6.4738,68.36,-0.2399,-0.0781,0.1618,0.100705,27.91,-473.853802,-473.846087,-473.845143,-473.886645,9
32361,OCC1=CNC(=N)C=N1,1.5257,78.98,-0.2029,-0.0538,0.1491,0.126558,29.992,-434.091363,-434.083388,-434.082444,-434.124229,9
32362,c1cc(=O)[nH]cc1CO,5.2003,76.55,-0.2082,-0.0331,0.175,0.126029,29.935,-437.95023,-437.942122,-437.941178,-437.983604,9
32363,c1c(ncc(=O)[nH]1)CO,3.177,72.61,-0.227,-0.0618,0.1653,0.114373,28.9,-453.99467,-453.986895,-453.985951,-454.027364,9
32364,c1c(cnc(=O)[nH]1)CO,6.6452,71.86,-0.2287,-0.053,0.1757,0.114228,28.887,-454.000231,-453.992212,-453.991268,-454.03386,9
32365,OCC1=COC(=N)C=C1,4.6078,78.39,-0.207,-0.0419,0.1651,0.124927,30.254,-437.909021,-437.900811,-437.899867,-437.942346,9
32366,OCC1=COC(=N)C=N1,2.0524,73.92,-0.2293,-0.0701,0.1592,0.113333,29.162,-453.954669,-453.946779,-453.945835,-453.987531,9
32367,OCC1=COC(=N)N=C1,5.8473,73.62,-0.2258,-0.0639,0.162,0.113216,29.137,-453.95841,-453.950267,-453.949323,-453.992221,9
32368,c1cc(=O)occ1CO,6.0785,72.38,-0.2296,-0.0544,0.1751,0.112772,29.23,-457.813004,-457.804963,-457.804019,-457.846272,9
32369,c1c(=O)occ(n1)CO,2.9103,68.26,-0.2505,-0.0848,0.1656,0.101077,28.202,-473.855822,-473.848091,-473.847147,-473.888575,9
32370,c1c(coc(=O)n1)CO,6.9991,67.77,-0.2529,-0.0747,0.1782,0.100774,28.323,-473.862339,-473.854334,-473.853389,-473.896011,9
32371,CCc1cc([nH]c1)C#C,1.5843,92.66,-0.1978,0.0019,0.1997,0.14754,33.797,-364.830123,-364.821077,-364.820133,-364.864447,9
32372,CCc1cc([nH]c1)C#N,4.5947,85.56,-0.2276,-0.0211,0.2065,0.1376,31.362,-380.935881,-380.927278,-380.926333,-380.970099,9
32373,CCc1c[nH]c(n1)C#C,3.2686,87.9,-0.2134,-0.0134,0.2,0.136168,32.381,-380.889091,-380.880361,-380.879416,-380.922931,9
32374,CCc1c[nH]c(n1)C#N,5.3823,81.2,-0.2424,-0.0383,0.2041,0.125996,30.136,-396.992156,-396.983823,-396.982879,-397.025838,9
32375,CCc1cc(oc1)C#C,1.3275,88.38,-0.2129,-0.0178,0.1952,0.135063,32.292,-384.695935,-384.687207,-384.686263,-384.729814,9
32376,CCc1cc(oc1)C#N,5.1817,81.28,-0.2449,-0.0425,0.2024,0.124984,29.992,-400.79908,-400.790762,-400.789817,-400.832798,9
32377,CCc1coc(n1)C#C,1.3521,83.44,-0.2316,-0.0341,0.1975,0.123521,31.054,-400.755344,-400.746848,-400.745903,-400.788924,9
32378,CCc1coc(n1)C#N,5.1965,76.77,-0.2626,-0.0611,0.2016,0.113187,28.966,-416.855336,-416.847207,-416.846263,-416.888737,9
32379,CNc1cc([nH]c1)C#C,1.6698,90.54,-0.1772,0.0046,0.1818,0.13613,33.712,-380.867915,-380.858955,-380.858011,-380.901378,9
32380,CNc1cc([nH]c1)C#N,5.185,83.56,-0.1973,-0.018,0.1792,0.126174,31.312,-396.974013,-396.9655,-396.964556,-397.007263,9
32381,CNc1c[nH]c(n1)C#C,2.8892,86.52,-0.1835,-0.0101,0.1733,0.124731,32.288,-396.93106,-396.922351,-396.921407,-396.964404,9
32382,CNc1c[nH]c(n1)C#N,5.7847,79.87,-0.2044,-0.0343,0.1701,0.114568,30.061,-413.034668,-413.02636,-413.025415,-413.067811,9
32383,CNc1cc(oc1)C#C,2.2688,86.21,-0.1935,-0.0143,0.1791,0.123738,32.089,-400.734437,-400.725832,-400.724888,-400.767658,9
32384,CNc1cc(oc1)C#N,6.0159,79.24,-0.2151,-0.0387,0.1764,0.113616,29.841,-416.837956,-416.82975,-416.828806,-416.87099,9
32385,CNc1coc(n1)C#C,1.7669,81.94,-0.2006,-0.0313,0.1692,0.112223,30.877,-416.79794,-416.789489,-416.788545,-416.83113,9
32386,CNc1coc(n1)C#N,5.842,75.42,-0.222,-0.0575,0.1645,0.101851,28.853,-432.89845,-432.890342,-432.889398,-432.931475,9
32387,COc1cc([nH]c1)C#C,2.5618,85.81,-0.1926,0.0001,0.1927,0.123676,32.398,-400.742162,-400.733471,-400.732527,-400.77542,9
32388,COc1cc([nH]c1)C#N,5.436,78.87,-0.2175,-0.0231,0.1944,0.113718,29.981,-416.847566,-416.839324,-416.83838,-416.880619,9
32389,COc1c[nH]c(n1)C#C,2.2689,81.51,-0.1972,-0.0162,0.1811,0.112508,30.838,-416.80593,-416.797511,-416.796566,-416.839199,9
32390,COc1c[nH]c(n1)C#N,4.2222,74.97,-0.2225,-0.0408,0.1817,0.102368,28.556,-432.908924,-432.900926,-432.899982,-432.941963,9
32391,COc1cc(oc1)C#C,1.5421,81.6,-0.2087,-0.0194,0.1893,0.111329,30.73,-420.607752,-420.599423,-420.598479,-420.64077,9
32392,COc1cc(oc1)C#N,5.6085,74.65,-0.2361,-0.0443,0.1917,0.101215,28.45,-436.710506,-436.702585,-436.701641,-436.743337,9
32393,COc1coc(n1)C#C,0.2095,77.32,-0.2154,-0.0389,0.1764,0.09988,29.469,-436.670744,-436.662536,-436.661592,-436.704017,9
32394,COc1coc(n1)C#N,4.1564,70.87,-0.2417,-0.0657,0.176,0.089539,27.379,-452.770461,-452.762626,-452.761681,-452.803514,9
32395,C#Cc1cc(c[nH]1)CO,1.9041,84.99,-0.203,-0.0037,0.1994,0.124409,32.264,-400.750726,-400.742054,-400.74111,-400.784421,9
32396,c1c(c[nH]c1C#N)CO,3.2829,77.96,-0.2324,-0.0263,0.2061,0.114438,29.857,-416.855934,-416.847711,-416.846767,-416.889398,9
32397,C#Cc1[nH]cc(n1)CO,2.099,80.4,-0.2122,-0.0125,0.1997,0.112489,31.187,-416.807941,-416.799332,-416.798388,-416.841818,9
32398,c1c(nc([nH]1)C#N)CO,5.0937,73.79,-0.2413,-0.0375,0.2038,0.102312,28.938,-432.911058,-432.902863,-432.901919,-432.944683,9
32399,C#Cc1cc(co1)CO,1.283,80.66,-0.218,-0.023,0.195,0.111794,30.844,-420.615418,-420.607029,-420.606085,-420.648798,9
32400,c1c(coc1C#N)CO,4.1012,73.66,-0.2496,-0.0473,0.2023,0.101672,28.574,-436.718023,-436.710039,-436.709095,-436.751219,9
32401,C#Cc1nc(co1)CO,1.2041,76.18,-0.2313,-0.0347,0.1966,0.099896,29.836,-436.673965,-436.665604,-436.66466,-436.707529,9
32402,c1c(nc(o1)C#N)CO,5.3093,69.64,-0.2621,-0.0618,0.2003,0.08955,27.746,-452.773863,-452.765875,-452.764931,-452.80721,9
32403,Cc1c([nH]cc1CO)C,0.5863,83.82,-0.1852,0.0564,0.2415,0.169861,36.474,-403.190478,-403.180157,-403.179213,-403.226656,9
32404,Cc1c(occ1CO)C,2.12,79.48,-0.2015,0.0335,0.2351,0.157584,34.955,-423.061617,-423.05171,-423.050766,-423.096947,9
32405,Cc1c(c(c[nH]1)CO)N,1.5321,80.52,-0.172,0.0585,0.2305,0.159019,36.294,-419.233631,-419.223471,-419.222526,-419.269237,9
32406,Cc1c(c(co1)CO)N,3.1421,75.87,-0.205,0.0227,0.2277,0.147871,33.799,-439.108083,-439.09888,-439.097936,-439.142033,9
32407,Cc1c(c[nH]c1N)CO,1.13,79.3,-0.1869,0.0605,0.2475,0.159039,36.059,-419.235648,-419.225487,-419.224543,-419.271633,9
32408,Cc1c(coc1N)CO,0.9996,75.42,-0.2038,0.0323,0.2361,0.146564,34.642,-439.107937,-439.098088,-439.097144,-439.143544,9
32409,CC1=C([O-])C(C[NH3+])=CO1,3.3206,76.72,-0.1863,0.0276,0.2139,0.148571,33.008,-439.11385,-439.105012,-439.104068,-439.147306,9
32410,Cc1c(c(c[nH]1)CO)O,1.7607,76.53,-0.1789,0.0542,0.2331,0.146158,35.607,-439.112112,-439.101909,-439.100965,-439.148476,9
32411,Cc1c(c(co1)CO)O,1.7905,72.37,-0.1956,0.0323,0.2278,0.134122,33.81,-458.982628,-458.973004,-458.97206,-459.017724,9
32412,Cc1c(c[nH]c1O)CO,1.1861,75.22,-0.1734,0.0566,0.23,0.146127,35.589,-439.113586,-439.103461,-439.102517,-439.149511,9
32413,CC1=C([O-])OC=C1C[NH3+],13.7415,88.61,-0.1192,-0.022,0.0972,0.146196,34.311,-439.048303,-439.038942,-439.037997,-439.082517,9
32414,CCc1c[nH]c(c1C)C,1.7341,91.13,-0.1864,0.0527,0.2391,0.193616,37.682,-367.270871,-367.260488,-367.259544,-367.306506,9
32415,CCc1c[nH]c(c1N)C,1.2613,87.47,-0.1851,0.0534,0.2385,0.182665,37.366,-383.314789,-383.304495,-383.30355,-383.350563,9
32416,CCc1c[nH]c(c1O)C,1.6254,83.9,-0.1796,0.0515,0.2311,0.170059,36.726,-403.193933,-403.183805,-403.18286,-403.228925,9
32417,CCc1c[nH]c(c1C)N,1.1019,86.65,-0.1868,0.0574,0.2442,0.182792,37.277,-383.316202,-383.305969,-383.305024,-383.351564,9
32418,CCc1c[nH]c(c1O)N,0.6,79.25,-0.1795,0.0555,0.235,0.159219,36.282,-419.238299,-419.228245,-419.227301,-419.273593,9
32419,CCc1c[nH]c(c1C)O,0.7813,82.52,-0.1746,0.058,0.2325,0.169891,36.804,-403.194383,-403.184234,-403.18329,-403.22955,9
32420,CCc1c[nH]c(c1N)O,0.5109,78.79,-0.1734,0.0611,0.2345,0.160006,35.655,-419.240926,-419.231411,-419.230467,-419.275219,9
32421,CCc1c[nH]c(c1O)O,1.2027,75.05,-0.1742,0.0578,0.232,0.146919,35.403,-439.11539,-439.105841,-439.104897,-439.149436,9
32422,CCc1coc(c1C)C,0.8117,86.64,-0.2024,0.0306,0.233,0.181334,36.151,-387.142575,-387.13255,-387.131606,-387.177786,9
32423,CCc1coc(c1N)C,1.5416,83.59,-0.1854,0.0339,0.2193,0.170442,35.938,-403.186414,-403.176528,-403.175584,-403.221239,9
32424,CCc1coc(c1O)C,1.673,79.69,-0.1956,0.0286,0.2242,0.157826,35.06,-423.064252,-423.054516,-423.053572,-423.098928,9
32425,CCc1coc(c1C)N,0.4905,82.69,-0.2002,0.0313,0.2315,0.170297,35.874,-403.188902,-403.178951,-403.178007,-403.224184,9
32426,CCc1coc(c1N)N,1.0122,79.54,-0.1857,0.034,0.2197,0.160176,35.215,-419.23459,-419.225208,-419.224264,-419.268455,9
32427,CCc1coc(c1O)N,0.6683,75.98,-0.1793,0.0394,0.2187,0.146943,34.811,-439.108467,-439.098931,-439.097987,-439.142905,9
32428,CCc1coc(c1N)O,0.3904,75.28,-0.1835,0.0347,0.2182,0.146914,34.751,-439.109232,-439.099635,-439.098691,-439.143779,9
32429,Cc1c([nH]cc1NC)C,1.3122,88.61,-0.1651,0.0592,0.2243,0.18207,37.571,-383.309551,-383.299139,-383.298195,-383.344995,9
32430,Cc1c(c(c[nH]1)NC)N,1.4744,84.89,-0.1672,0.0599,0.2271,0.171451,37.116,-399.35295,-399.342839,-399.341894,-399.387627,9
32431,Cc1c(c(c[nH]1)NC)O,2.6084,80.64,-0.1761,0.0463,0.2224,0.159392,35.475,-419.23145,-419.221663,-419.220719,-419.266576,9
32432,Cc1c(c[nH]c1N)NC,0.8564,84.16,-0.166,0.0626,0.2287,0.171293,37.11,-399.354722,-399.344495,-399.343551,-399.389855,9
32433,CNc1c[nH]c(c1O)N,1.6684,75.96,-0.1784,0.0503,0.2287,0.148776,34.924,-435.275801,-435.266261,-435.265317,-435.310488,9
32434,Cc1c(c[nH]c1O)NC,0.8625,79.8,-0.1608,0.0585,0.2193,0.158335,36.717,-419.233096,-419.222854,-419.22191,-419.268145,9
32435,CNc1c[nH]c(c1N)O,1.2028,76.8,-0.1677,0.0548,0.2225,0.148068,35.827,-435.274797,-435.26508,-435.264136,-435.30895,9
32436,CNc1c[nH]c(c1O)O,0.4978,72.11,-0.164,0.0598,0.2238,0.135403,35.209,-455.153632,-455.143978,-455.143034,-455.187775,9
32437,Cc1c(occ1NC)C,1.5762,84.16,-0.1819,0.0388,0.2207,0.169973,35.885,-403.182007,-403.172072,-403.171128,-403.216834,9
32438,Cc1c(c(co1)NC)N,2.477,80.63,-0.184,0.0386,0.2227,0.159235,35.472,-419.224543,-419.214822,-419.213878,-419.258953,9
32439,Cc1c(coc1N)NC,1.3263,80.49,-0.1668,0.0556,0.2224,0.158984,35.842,-419.228312,-419.218448,-419.217504,-419.262927,9
32440,CNc1coc(c1N)N,0.4273,76.81,-0.1814,0.0426,0.2239,0.148938,34.762,-435.273832,-435.264504,-435.26356,-435.307601,9
32441,CNc1coc(c1O)N,1.3837,73.13,-0.1701,0.0515,0.2216,0.135811,34.451,-455.148127,-455.138737,-455.137793,-455.182014,9
32442,CNc1coc(c1N)O,0.4524,72.26,-0.1736,0.0531,0.2267,0.135753,34.48,-455.150371,-455.140845,-455.1399,-455.184511,9
32443,Cc1c([nH]cc1OC)C,2.1876,84.48,-0.1803,0.0548,0.2351,0.169519,36.409,-403.18489,-403.174568,-403.173624,-403.220932,9
32444,Cc1c(c(c[nH]1)OC)N,2.0965,80.73,-0.1799,0.0553,0.2352,0.15888,36.059,-419.228124,-419.218045,-419.217101,-419.263029,9
32445,Cc1c(c(c[nH]1)OC)O,2.48,76.94,-0.1783,0.055,0.2333,0.146018,35.485,-439.10687,-439.096786,-439.095842,-439.142051,9
32446,Cc1c(c[nH]c1N)OC,1.1326,80.08,-0.1817,0.0583,0.24,0.158795,35.937,-419.230194,-419.220096,-419.219152,-419.265587,9
32447,COc1c[nH]c(c1O)N,1.5538,72.36,-0.1805,0.0595,0.2401,0.135349,34.925,-455.151214,-455.141332,-455.140388,-455.186595,9
32448,Cc1c(c[nH]c1O)OC,0.9025,75.79,-0.1717,0.0593,0.231,0.14582,35.525,-439.108594,-439.098448,-439.097504,-439.144541,9
32449,COc1c[nH]c(c1N)O,1.2114,71.8,-0.1714,0.074,0.2453,0.136153,34.342,-455.15434,-455.144983,-455.144039,-455.188112,9
32450,COc1c[nH]c(c1O)O,1.6137,68.06,-0.1672,0.0611,0.2284,0.122105,34.788,-475.027809,-475.017707,-475.016763,-475.063213,9
32451,Cc1c(occ1OC)C,0.5441,80.11,-0.1972,0.0338,0.231,0.157548,34.644,-423.056426,-423.046675,-423.04573,-423.091267,9
32452,Cc1c(c(co1)OC)N,1.6063,76.75,-0.1854,0.0359,0.2213,0.146621,34.493,-439.099472,-439.089764,-439.08882,-439.134192,9
32453,Cc1c(c(co1)OC)O,2.1812,72.91,-0.1945,0.0337,0.2282,0.134262,33.447,-458.977314,-458.967943,-458.966999,-459.011571,9
32454,Cc1c(coc1N)OC,1.1055,76.41,-0.1766,0.0496,0.2262,0.146395,34.695,-439.102932,-439.093111,-439.092166,-439.137992,9
32455,COc1coc(c1N)N,1.3996,72.76,-0.1759,0.0505,0.2264,0.13628,33.88,-455.146453,-455.137227,-455.136282,-455.180137,9
32456,COc1coc(c1O)N,1.9641,69.19,-0.1746,0.0441,0.2187,0.12315,33.474,-475.021259,-475.011865,-475.010921,-475.05542,9
32457,COc1coc(c1N)O,1.002,68.59,-0.1816,0.0406,0.2222,0.123175,33.326,-475.021621,-475.012358,-475.011414,-475.055518,9
32458,c1c(c(c(o1)N)N)CO,3.0963,71.89,-0.2036,0.0225,0.226,0.13731,33.287,-455.15566,-455.146776,-455.145832,-455.189041,9
32459,c1c(c(c([nH]1)N)O)CO,2.0128,72.15,-0.182,0.0432,0.2252,0.137345,33.655,-455.165271,-455.156253,-455.155309,-455.198922,9
32460,c1c(c(c(o1)N)O)CO,0.8851,68.3,-0.1963,0.0313,0.2276,0.124092,32.818,-475.031602,-475.022581,-475.021637,-475.065779,9
32461,c1c(c(c([nH]1)O)N)CO,0.6125,71.99,-0.1708,0.0558,0.2266,0.135588,35.086,-455.154951,-455.145206,-455.144261,-455.189872,9
32462,c1c(c(c(o1)O)N)CO,1.8592,67.87,-0.1891,0.0286,0.2177,0.123754,33.256,-475.029258,-475.020033,-475.019088,-475.063382,9
32463,NC1=C([O-])C(C[NH3+])=CO1,3.4541,73.01,-0.1687,0.033,0.2017,0.137602,32.903,-455.157274,-455.148521,-455.147577,-455.190531,9
32464,[NH3+]CC1=COC([O-])=C1O,12.4307,75.22,-0.1187,-0.0087,0.11,0.124574,31.567,-474.978895,-474.970628,-474.969684,-475.011546,9
32465,c1c(c(c([nH]1)O)O)CO,2.1657,68.09,-0.1706,0.0426,0.2133,0.124393,33.368,-475.041667,-475.032769,-475.031825,-475.074907,9
32466,CCc1c[nH]c(=NC)o1,3.2306,82.08,-0.1816,0.0352,0.2168,0.158279,34.54,-419.23662,-419.226752,-419.225808,-419.272666,9
32467,CCc1coc(=NC)[nH]1,3.6098,82.09,-0.1826,0.035,0.2175,0.158287,34.59,-419.234471,-419.224585,-419.223641,-419.270441,9
32468,CCc1coc(=NC)o1,3.2908,78.06,-0.2076,0.0238,0.2313,0.146309,32.756,-439.108004,-439.098631,-439.097686,-439.143606,9
32469,CN=c1[nH]c(co1)CO,2.4311,74.52,-0.189,0.0272,0.2161,0.134951,33.139,-455.152152,-455.142613,-455.141669,-455.187586,9
32470,CN=c1[nH]cc(o1)CO,2.1948,74.73,-0.1911,0.0199,0.2111,0.135007,33.124,-455.155343,-455.145781,-455.144836,-455.191013,9
32471,CN=c1occ(o1)CO,2.2054,70.52,-0.2174,0.0088,0.2261,0.123005,31.341,-475.025723,-475.016668,-475.015724,-475.060815,9
32472,CNc1c[nH]c(=NC)o1,3.8253,79.16,-0.171,0.049,0.22,0.147282,33.999,-435.272698,-435.2631,-435.262156,-435.307731,9
32473,CNc1coc(=NC)[nH]1,4.115,79.03,-0.1784,0.0452,0.2235,0.147377,33.851,-435.270481,-435.260892,-435.259948,-435.305624,9
32474,CNc1coc(=NC)o1,4.0674,75.18,-0.1917,0.0417,0.2334,0.134994,32.48,-455.145365,-455.136015,-455.13507,-455.180689,9
32475,CN=c1[nH]cc(o1)OC,2.5389,74.72,-0.182,0.0426,0.2245,0.134588,32.893,-455.146788,-455.137321,-455.136377,-455.181915,9
32476,CN=c1[nH]c(co1)OC,3.0686,74.72,-0.1883,0.0387,0.227,0.134549,32.792,-455.14215,-455.132706,-455.131762,-455.177325,9
32477,CN=c1occ(o1)OC,2.6856,70.75,-0.2054,0.0337,0.2391,0.122411,31.258,-475.018096,-475.008953,-475.008009,-475.053332,9
32478,CCc1cc([nH]c1)C=O,2.9171,86.25,-0.2238,-0.0426,0.1812,0.148574,31.748,-402.015762,-402.007059,-402.006115,-402.049959,9
32479,CCc1c[nH]c(n1)C=O,5.6106,82.1,-0.2376,-0.0564,0.1812,0.136532,30.853,-418.065354,-418.056803,-418.055859,-418.09932,9
32480,CCc1cc(oc1)C=O,4.5265,81.62,-0.2415,-0.0564,0.1851,0.135669,30.655,-421.875359,-421.866815,-421.865871,-421.909413,9
32481,CCc1coc(n1)C=O,3.7747,76.8,-0.2564,-0.0738,0.1826,0.12394,29.655,-437.934535,-437.926136,-437.925192,-437.968539,9
32482,CNc1cc([nH]c1)C=O,3.7956,84.61,-0.1917,-0.0396,0.1521,0.137169,31.632,-418.053841,-418.045252,-418.044308,-418.087241,9
32483,CNc1c[nH]c(n1)C=O,5.7421,81.92,-0.1996,-0.0515,0.1481,0.125128,30.731,-434.108739,-434.100229,-434.099285,-434.142174,9
32484,CNc1cc(oc1)C=O,5.4323,79.84,-0.21,-0.0533,0.1568,0.124303,30.487,-437.914125,-437.905703,-437.904759,-437.947467,9
32485,CNc1coc(n1)C=O,4.6868,75.95,-0.2158,-0.0704,0.1454,0.112666,29.491,-453.977494,-453.969167,-453.968223,-454.010828,9
32486,COc1cc([nH]c1)C=O,3.4272,79.68,-0.2116,-0.0445,0.1671,0.124795,30.275,-437.927782,-437.919485,-437.918541,-437.960939,9
32487,COc1c[nH]c(n1)C=O,4.4677,76.36,-0.2182,-0.0569,0.1612,0.112958,29.223,-453.983728,-453.975534,-453.97459,-454.017001,9
32488,COc1cc(oc1)C=O,4.5187,75.04,-0.231,-0.0583,0.1726,0.111959,29.086,-457.787075,-457.778952,-457.778008,-457.820181,9
32489,COc1coc(n1)C=O,3.4054,71.24,-0.2355,-0.0772,0.1583,0.100299,28.059,-473.850038,-473.841954,-473.84101,-473.883419,9
32490,c1c(c[nH]c1C=O)CO,1.6235,78.64,-0.2288,-0.0476,0.1812,0.125374,30.249,-437.936092,-437.927742,-437.926798,-437.969801,9
32491,c1c(nc([nH]1)C=O)CO,4.8802,74.76,-0.2364,-0.0556,0.1809,0.112848,29.663,-453.984443,-453.976028,-453.975084,-454.01833,9
32492,c1c(coc1C=O)CO,3.7369,73.94,-0.2464,-0.0611,0.1853,0.112349,29.249,-457.794507,-457.786289,-457.785345,-457.828053,9
32493,c1c(nc(o1)C=O)CO,4.3536,69.73,-0.2559,-0.0742,0.1817,0.100318,28.44,-473.853116,-473.844864,-473.84392,-473.886923,9
32494,CCc1c[nH]cc1C#C,2.6356,87.83,-0.2037,0.017,0.2207,0.147689,33.874,-364.829455,-364.820479,-364.819535,-364.863293,9
32495,CCc1c[nH]cc1C#N,6.0849,81.6,-0.2306,-0.0049,0.2257,0.137886,31.339,-380.937815,-380.929328,-380.928384,-380.971369,9
32496,CCc1cocc1C#C,0.5949,82.74,-0.2218,-0.0058,0.216,0.13529,32.328,-384.695475,-384.686802,-384.685858,-384.729074,9
32497,CCc1cocc1C#N,3.7819,76.81,-0.2491,-0.0292,0.2199,0.125259,30.003,-400.801336,-400.793076,-400.792132,-400.83477,9
32498,CNc1c[nH]cc1C#C,2.2092,86.25,-0.1776,0.0195,0.1971,0.136188,33.852,-380.868973,-380.86,-380.859056,-380.902463,9
32499,CNc1c[nH]cc1C#N,5.7724,79.96,-0.1949,-0.0014,0.1935,0.126358,31.361,-396.977574,-396.969079,-396.968135,-397.010828,9
32500,CNc1cocc1C#C,1.5717,80.99,-0.196,-0.0033,0.1927,0.12386,32.211,-400.735463,-400.726827,-400.725882,-400.768783,9
32501,CNc1cocc1C#N,3.7699,75.03,-0.2132,-0.0261,0.1872,0.113757,29.972,-416.841473,-416.833224,-416.83228,-416.874627,9
32502,COc1c[nH]cc1C#C,3.4779,81.9,-0.2005,0.0183,0.2188,0.123828,32.475,-400.740178,-400.731509,-400.730565,-400.773413,9
32503,COc1c[nH]cc1C#N,7.1344,75.63,-0.2195,-0.0037,0.2158,0.114052,29.9,-416.848526,-416.840357,-416.839412,-416.881528,9
32504,COc1cocc1C#C,1.5308,76.8,-0.2183,-0.0053,0.213,0.111551,30.765,-420.605961,-420.597645,-420.596701,-420.639016,9
32505,COc1cocc1C#N,4.9883,70.84,-0.2388,-0.0291,0.2097,0.101532,28.432,-436.711613,-436.703717,-436.702773,-436.744479,9
32506,C#Cc1c[nH]cc1CO,1.3422,80.76,-0.203,0.0167,0.2197,0.124018,32.654,-400.748641,-400.739772,-400.738828,-400.782857,9
32507,c1c(c(c[nH]1)C#N)CO,4.958,74.57,-0.2297,-0.0055,0.2242,0.114153,30.15,-416.856936,-416.848536,-416.847592,-416.890847,9
32508,C#Cc1cocc1CO,1.637,75.78,-0.2213,-0.0059,0.2154,0.111552,31.148,-420.614041,-420.605478,-420.604534,-420.647834,9
32509,c1c(c(co1)C#N)CO,3.0102,69.9,-0.2485,-0.0297,0.2187,0.101469,28.846,-436.719776,-436.711618,-436.710674,-436.75336,9
32510,CCc1c[nH]cc1C=O,4.5988,81.92,-0.222,-0.029,0.1929,0.148504,32.038,-402.008471,-401.999768,-401.998824,-402.04217,9
32511,CCc1cocc1C=O,3.2389,76.68,-0.2398,-0.0494,0.1904,0.135736,30.823,-421.871932,-421.863374,-421.86243,-421.905711,9
32512,CNc1c[nH]cc1C=O,4.7392,80.28,-0.1925,-0.025,0.1675,0.137066,31.941,-418.047886,-418.039217,-418.038272,-418.0813,9
32513,CNc1cocc1C=O,3.8074,74.78,-0.2099,-0.0467,0.1633,0.124386,30.64,-437.911532,-437.903049,-437.902105,-437.944937,9
32514,COc1c[nH]cc1C=O,5.6856,75.64,-0.2124,-0.0252,0.1872,0.124774,30.561,-437.921956,-437.913557,-437.912613,-437.955223,9
32515,COc1cocc1C=O,4.2616,70.35,-0.2303,-0.0471,0.1832,0.112114,29.23,-457.784891,-457.77669,-457.775746,-457.818135,9
32516,c1c(c(c[nH]1)C=O)CO,3.7419,74.82,-0.2213,-0.0301,0.1913,0.12479,30.824,-437.927743,-437.919133,-437.918189,-437.961739,9
32517,c1c(c(co1)C=O)CO,3.2212,69.7,-0.2395,-0.0505,0.189,0.111996,29.632,-457.790602,-457.782162,-457.781218,-457.824467,9
32518,CCc1c[nH]cc1CC,1.7247,89.56,-0.1954,0.0518,0.2472,0.194765,36.552,-367.263236,-367.253388,-367.252444,-367.298402,9
32519,CCc1c[nH]cc1CO,0.6205,82.39,-0.1946,0.0544,0.249,0.171127,35.274,-403.183041,-403.173345,-403.172401,-403.218391,9
32520,CCc1c[nH]cc1NC,1.3487,86.99,-0.1702,0.0576,0.2278,0.183399,36.374,-383.301901,-383.292116,-383.291172,-383.336586,9
32521,CCc1c[nH]cc1OC,2.3592,82.91,-0.1878,0.0541,0.242,0.171071,35.102,-403.177695,-403.168164,-403.16722,-403.212173,9
32522,CCc1cocc1CC,0.9724,84.81,-0.2133,0.0265,0.2398,0.182532,34.969,-387.131869,-387.12234,-387.121396,-387.166804,9
32523,CCc1cocc1CO,2.2742,77.75,-0.2126,0.029,0.2416,0.158847,33.732,-423.05112,-423.041753,-423.040809,-423.086021,9
32524,CCc1cocc1NC,1.7959,82.31,-0.1882,0.0341,0.2223,0.171294,34.66,-403.171355,-403.161971,-403.161027,-403.205709,9
32525,CCc1cocc1OC,1.0484,78.3,-0.2067,0.0295,0.2362,0.158974,33.32,-423.046277,-423.037156,-423.036212,-423.080484,9
32526,CNc1c[nH]cc1CO,0.7755,79.6,-0.1713,0.0622,0.2335,0.159777,35.042,-419.220818,-419.211151,-419.210206,-419.256162,9
32527,CNc1c[nH]cc1NC,1.7011,83.47,-0.1742,0.0582,0.2325,0.1721,35.707,-399.336106,-399.326321,-399.325377,-399.371411,9
32528,CNc1c[nH]cc1OC,1.7846,80.31,-0.1653,0.0624,0.2277,0.159327,35.106,-419.214251,-419.204492,-419.203547,-419.249103,9
32529,CNc1cocc1CO,2.5657,74.71,-0.2064,0.0231,0.2295,0.148541,32.654,-439.092198,-439.083375,-439.082431,-439.125957,9
32530,CNc1cocc1NC,2.636,79.59,-0.1867,0.0442,0.2309,0.159752,34.435,-419.207119,-419.197688,-419.196744,-419.241872,9
32531,CNc1cocc1OC,1.6315,75.79,-0.1863,0.0399,0.2262,0.147554,33.127,-439.083802,-439.074704,-439.07376,-439.117882,9
32532,COc1c[nH]cc1CO,1.3091,75.54,-0.1869,0.0576,0.2445,0.147342,33.895,-439.096484,-439.087009,-439.086065,-439.131702,9
32533,COc1c[nH]cc1OC,2.6864,76.3,-0.1835,0.0572,0.2407,0.146927,33.809,-439.085613,-439.076183,-439.075239,-439.120044,9
32534,COc1cocc1CO,2.0886,71.1,-0.2059,0.0321,0.238,0.135199,32.155,-458.96447,-458.955431,-458.954487,-458.998989,9
32535,COc1cocc1OC,0.0562,71.81,-0.2062,0.0336,0.2399,0.135165,31.762,-458.954347,-458.945565,-458.94462,-458.988103,9
32536,c1c(c(c[nH]1)CO)CO,0.9712,74.99,-0.193,0.0594,0.2525,0.147384,34.066,-439.102288,-439.092632,-439.091688,-439.138594,9
32537,c1c(c(co1)CO)CO,3.5934,70.57,-0.2115,0.0321,0.2436,0.135024,32.56,-458.969907,-458.960606,-458.959662,-459.005196,9
32538,CCc1c[nH]ccc1=O,6.1054,82.37,-0.2126,-0.0098,0.2028,0.149786,31.495,-402.017869,-402.009605,-402.008661,-402.050769,9
32539,CCC1=CNC=NC1=N,5.5649,83.42,-0.206,-0.0144,0.1916,0.150399,31.408,-398.176434,-398.168149,-398.167205,-398.209405,9
32540,CCc1c[nH]cnc1=O,6.9485,77.73,-0.2308,-0.022,0.2088,0.138023,30.387,-418.074246,-418.066109,-418.065165,-418.107217,9
32541,CCc1coccc1=O,3.314,77.29,-0.2358,-0.035,0.2007,0.13704,30.207,-421.881357,-421.873288,-421.872344,-421.914231,9
32542,CCC1=COC=NC1=N,2.7767,78.19,-0.2351,-0.0291,0.2059,0.13777,30.065,-418.044542,-418.036489,-418.035545,-418.077445,9
32543,CCc1cocnc1=O,4.4129,72.69,-0.2526,-0.0446,0.208,0.125207,29.238,-437.940064,-437.932085,-437.931141,-437.973047,9
32544,CNc1c[nH]ccc1=O,5.3953,82.45,-0.1807,-0.0053,0.1754,0.138281,31.295,-418.066019,-418.057747,-418.056803,-418.098899,9
32545,CNC1=CNC=NC1=N,5.6153,83.22,-0.1842,-0.0027,0.1815,0.13914,31.015,-414.213387,-414.205169,-414.204224,-414.246266,9
32546,CNc1c[nH]cnc1=O,7.05,77.73,-0.1982,-0.0142,0.1839,0.126747,30.049,-434.112477,-434.104379,-434.103435,-434.145401,9
32547,CNc1coccc1=O,2.8054,77.14,-0.2017,-0.0307,0.171,0.125524,30.047,-437.928421,-437.920333,-437.919388,-437.961261,9
32548,CNC1=COC=NC1=N,2.5144,77.85,-0.2003,-0.0239,0.1764,0.126177,30.025,-434.092449,-434.084315,-434.083371,-434.12541,9
32549,CNc1cocnc1=O,4.4271,72.42,-0.2137,-0.0395,0.1743,0.113702,29.118,-453.987763,-453.979729,-453.978784,-454.020759,9
32550,COc1c[nH]ccc1=O,6.9521,76.69,-0.2011,-0.0084,0.1927,0.125899,30.0,-437.926738,-437.918811,-437.917867,-437.959193,9
32551,COC1=CNC=NC1=N,6.4872,77.83,-0.1971,-0.0044,0.1927,0.126463,29.905,-434.085901,-434.077936,-434.076992,-434.118486,9
32552,COc1c[nH]cnc1=O,8.0221,72.02,-0.2196,-0.0167,0.2029,0.114198,28.837,-453.983747,-453.975974,-453.97503,-454.016235,9
32553,COC1=COC=CC1=N,2.9084,77.21,-0.209,-0.0194,0.1896,0.125612,29.475,-437.891867,-437.884077,-437.883133,-437.92428,9
32554,COc1coccc1=O,4.2983,71.6,-0.2295,-0.0339,0.1956,0.113249,28.606,-457.789845,-457.782162,-457.781217,-457.822213,9
32555,COC1=COC=NC1=N,3.8787,72.59,-0.2244,-0.0273,0.1971,0.113931,28.469,-453.953456,-453.945768,-453.944824,-453.985921,9
32556,COc1cocnc1=O,5.6386,66.99,-0.2452,-0.0435,0.2017,0.101455,27.619,-473.848949,-473.841361,-473.840416,-473.881411,9
32557,c1c[nH]cc(c1=O)CO,4.9663,74.95,-0.2124,-0.008,0.2044,0.126184,30.258,-437.939685,-437.93158,-437.930636,-437.972547,9
32558,OCC1=CNC=NC1=N,4.4823,76.1,-0.2058,-0.012,0.1938,0.126762,30.197,-434.098825,-434.090702,-434.089758,-434.131709,9
32559,c1cocc(c1=O)CO,2.2837,70.06,-0.2366,-0.0336,0.203,0.113359,29.021,-457.801997,-457.794075,-457.793131,-457.834827,9
32560,OCC1=COC=NC1=N,1.9236,71.03,-0.2352,-0.0282,0.207,0.114052,28.917,-453.965701,-453.957783,-453.956838,-453.998547,9
32561,c1c(c(=O)nco1)CO,3.7899,65.49,-0.2535,-0.0435,0.2101,0.101523,28.049,-473.860728,-473.852902,-473.851958,-473.893618,9
32562,CCN1C(=N)OC=C1C,3.4571,79.15,-0.1835,0.0378,0.2213,0.159182,33.923,-419.243317,-419.23413,-419.233186,-419.277513,9
32563,CCN1C(=N)OC=C1N,4.1469,75.42,-0.1766,0.0504,0.227,0.148199,33.759,-435.287138,-435.278012,-435.277068,-435.321483,9
32564,CCN1C(=N)OC=C1O,3.8539,71.53,-0.181,0.0433,0.2243,0.135574,32.945,-455.164243,-455.155267,-455.154323,-455.198391,9
32565,CCn1c(c[nH]c1=O)C,3.706,78.07,-0.1838,0.0468,0.2306,0.159639,34.203,-419.280511,-419.271142,-419.270198,-419.314995,9
32566,CCn1c(c[nH]c1=O)N,4.5173,74.49,-0.1743,0.0583,0.2326,0.148545,34.157,-435.324129,-435.314781,-435.313837,-435.358389,9
32567,CCn1c(c[nH]c1=O)O,4.4686,70.44,-0.1784,0.0508,0.2292,0.135681,33.505,-455.20178,-455.192419,-455.191474,-455.236357,9
32568,CCn1c(coc1=O)C,4.9953,73.79,-0.2063,0.0311,0.2374,0.14731,32.59,-439.15255,-439.143529,-439.142585,-439.187113,9
32569,CCn1c(coc1=O)N,5.6215,70.35,-0.196,0.0436,0.2396,0.136479,32.379,-455.196418,-455.187581,-455.186637,-455.230268,9
32570,CCn1c(ccc1C)C,2.0335,90.81,-0.1825,0.0481,0.2306,0.193974,36.76,-367.266808,-367.256904,-367.25596,-367.30135,9
32571,CCn1c(ccc1N)C,1.5799,87.03,-0.1746,0.0534,0.2281,0.182936,36.552,-383.31266,-383.30276,-383.301816,-383.347348,9
32572,CCn1c(ccc1O)C,1.0618,82.75,-0.171,0.0611,0.2322,0.170441,35.78,-403.191588,-403.181919,-403.180975,-403.226022,9
32573,CCn1c(cnc1O)C,2.5986,77.96,-0.1918,0.0517,0.2434,0.159814,33.95,-419.262345,-419.253098,-419.252154,-419.296563,9
32574,CCn1c(ccc1N)N,0.4213,83.11,-0.1688,0.06,0.2287,0.171984,36.311,-399.3577,-399.347795,-399.346851,-399.392766,9
32575,CCn1c(ccc1O)N,0.3764,78.89,-0.1689,0.0648,0.2338,0.159348,35.612,-419.236879,-419.227158,-419.226214,-419.271625,9
32576,CCn1c(cnc1O)N,2.1042,74.14,-0.1896,0.055,0.2446,0.148718,33.766,-435.307307,-435.298006,-435.297062,-435.341904,9
32577,CCn1c(ccc1O)O,0.2521,74.5,-0.1606,0.0683,0.2289,0.146619,35.038,-439.11445,-439.104795,-439.10385,-439.149316,9
32578,CCn1c(ncc1O)C,3.0025,78.26,-0.1895,0.0478,0.2372,0.15925,34.428,-419.253484,-419.244016,-419.243071,-419.287864,9
32579,CCn1c(cnc1O)O,1.8798,70.09,-0.1814,0.0597,0.241,0.136046,33.095,-455.184024,-455.174877,-455.173933,-455.218712,9
32580,CCn1cc(c(c1)C)C,1.728,91.76,-0.1919,0.0532,0.2451,0.19345,37.153,-367.265837,-367.255582,-367.254638,-367.301522,9
32581,CCn1cc(c(c1)N)C,1.6609,88.51,-0.1704,0.0561,0.2264,0.182565,37.034,-383.309313,-383.299187,-383.298243,-383.344784,9
32582,CCn1cc(c(c1)O)C,1.798,84.09,-0.1813,0.0511,0.2324,0.169883,36.167,-403.187312,-403.177282,-403.176337,-403.222845,9
32583,CCn1cc(c(c1)N)N,1.2535,84.98,-0.1666,0.0593,0.2259,0.171882,36.626,-399.35308,-399.343093,-399.342149,-399.388608,9
32584,CCn1cc(c(c1)O)N,3.1653,80.01,-0.1798,0.0451,0.2249,0.159921,35.009,-419.232165,-419.222725,-419.221781,-419.266854,9
32585,CCn1cc(c(c1)O)O,2.9474,76.13,-0.1823,0.0493,0.2316,0.146419,35.096,-439.10802,-439.098248,-439.097304,-439.143496,9
32586,CCn1cc(cc1C)C,1.9029,91.65,-0.1869,0.0509,0.2379,0.193672,36.993,-367.266469,-367.256353,-367.255409,-367.301684,9
32587,CCn1cc(cc1N)C,1.5972,87.74,-0.1764,0.0586,0.235,0.182749,36.77,-383.3117,-383.30161,-383.300665,-383.347078,9
32588,CCn1cc(cc1O)C,1.0744,83.49,-0.1753,0.0646,0.2399,0.170177,36.046,-403.191236,-403.181377,-403.180433,-403.226221,9
32589,CCn1cc(nc1C)C,3.5043,86.96,-0.2019,0.0393,0.2412,0.182298,35.795,-383.332052,-383.322091,-383.321146,-383.367446,9
32590,CCn1cc(nc1O)C,2.2336,78.92,-0.1932,0.0552,0.2485,0.159496,34.234,-419.263835,-419.254444,-419.2535,-419.298553,9
32591,CCn1cc(cc1C)N,1.7583,88.12,-0.1663,0.0531,0.2194,0.182705,36.958,-383.309798,-383.299793,-383.298849,-383.344798,9
32592,CCn1cc(cc1N)N,1.8433,84.12,-0.1621,0.059,0.2211,0.171754,36.707,-399.354974,-399.344927,-399.343983,-399.390829,9
32593,CCn1cc(cc1O)N,1.1823,79.82,-0.1603,0.0678,0.2282,0.159269,36.003,-419.234354,-419.224608,-419.223664,-419.269103,9
32594,CCn1cc(nc1C)N,3.0517,83.6,-0.1747,0.0407,0.2154,0.171636,35.592,-399.379169,-399.369447,-399.368503,-399.413983,9
32595,CCn1cc(nc1O)N,1.888,75.44,-0.17,0.0604,0.2304,0.148571,34.213,-435.310571,-435.301281,-435.300337,-435.345204,9
32596,CCn1cc(cc1C)O,2.0066,83.44,-0.1766,0.0483,0.2249,0.170109,36.038,-403.187829,-403.178004,-403.17706,-403.222706,9
32597,CCn1cc(cc1N)O,2.3402,79.74,-0.1713,0.0541,0.2254,0.159147,35.828,-419.233482,-419.22368,-419.222736,-419.268481,9
32598,CCn1cc(cc1O)O,2.0777,75.23,-0.1683,0.0628,0.2311,0.146518,35.199,-439.112079,-439.102407,-439.101463,-439.146864,9
32599,CCn1cc(nc1C)O,3.2225,79.01,-0.1882,0.0345,0.2227,0.15942,34.291,-419.260341,-419.250987,-419.250043,-419.29485,9
32600,CCn1cc(nc1N)O,3.1986,75.27,-0.1771,0.0443,0.2214,0.148741,33.995,-435.309623,-435.300472,-435.299528,-435.343631,9
32601,CCn1cc(nc1O)O,2.1045,70.88,-0.1821,0.0552,0.2373,0.13627,32.972,-455.19114,-455.182177,-455.181232,-455.225671,9
32602,CCn1cc([nH]c1=O)C,3.7354,79.76,-0.1838,0.0443,0.2281,0.159516,34.224,-419.281615,-419.272187,-419.271243,-419.316371,9
32603,CCN1C=C(C)OC1=N,3.257,81.13,-0.1815,0.0363,0.2178,0.158854,34.013,-419.245885,-419.236528,-419.235584,-419.280812,9
32604,CCn1cc(oc1=O)C,4.6484,75.85,-0.2044,0.029,0.2334,0.147148,32.661,-439.155401,-439.146316,-439.145372,-439.189957,9
32605,CCn1cc([nH]c1=O)N,4.4691,75.83,-0.1746,0.054,0.2286,0.148571,34.022,-435.324389,-435.315099,-435.314154,-435.358878,9
32606,CCN1C=C(N)OC1=N,3.9581,77.2,-0.1681,0.0523,0.2203,0.147827,33.977,-435.289084,-435.279801,-435.278857,-435.323786,9
32607,CCn1cc(oc1=O)N,5.0244,72.15,-0.1852,0.0478,0.2329,0.136071,32.69,-455.199668,-455.190637,-455.189693,-455.234055,9
32608,CCn1cc([nH]c1=O)O,3.1896,71.3,-0.1861,0.0431,0.2292,0.13556,33.237,-455.199351,-455.190132,-455.189188,-455.233938,9
32609,CCN1C=C(O)OC1=N,2.0514,72.36,-0.1777,0.0489,0.2266,0.13497,33.119,-455.166379,-455.157142,-455.156198,-455.201389,9
32610,CCn1cc(oc1=O)O,3.0477,67.3,-0.196,0.048,0.244,0.123302,31.801,-475.077111,-475.068134,-475.06719,-475.111658,9
32611,CCN1C=CC(=N)N=C1,6.5239,85.9,-0.2031,-0.0171,0.186,0.150124,30.772,-398.168569,-398.160304,-398.15936,-398.202103,9
32612,CCn1ccc(=O)cc1,7.0512,84.04,-0.2105,-0.0087,0.2018,0.14951,30.876,-402.009499,-402.001282,-402.000337,-402.042879,9
32613,CCn1ccc(=O)nc1,8.0261,79.08,-0.227,-0.0252,0.2018,0.137719,29.858,-418.066045,-418.05792,-418.056975,-418.099551,9
32614,CCN1C=NC(=N)N=C1,7.5304,80.78,-0.2239,-0.0357,0.1882,0.138202,29.773,-414.221334,-414.213113,-414.212168,-414.255312,9
32615,CCn1cnc(=O)nc1,8.7651,74.09,-0.2435,-0.0433,0.2002,0.125772,28.89,-434.120617,-434.112521,-434.111576,-434.154682,9
32616,CCn1ccc(c1)C#C,3.2317,90.59,-0.2009,0.0178,0.2187,0.147501,33.302,-364.824322,-364.815427,-364.814482,-364.858448,9
32617,CCn1ccc(c1)C#N,6.8992,83.73,-0.2305,-0.0036,0.2269,0.137665,30.832,-380.932929,-380.924505,-380.923561,-380.966722,9
32618,CCn1cc(nc1)C#C,4.6918,85.96,-0.2127,0.0067,0.2194,0.136204,31.882,-380.881902,-380.873236,-380.872292,-380.915865,9
32619,CCn1cc(nc1)C#N,8.0532,79.18,-0.2464,-0.0163,0.2301,0.126182,29.549,-396.988413,-396.980174,-396.97923,-397.022141,9
32620,CCn1ccc(c1C)C,1.8969,91.08,-0.1867,0.0504,0.2371,0.19354,36.996,-367.265438,-367.255211,-367.254267,-367.301333,9
32621,CCn1ccc(c1N)C,1.3735,87.31,-0.1847,0.055,0.2397,0.182668,36.718,-383.312068,-383.301915,-383.300971,-383.34782,9
32622,CCn1ccc(c1O)C,1.017,83.22,-0.1743,0.0579,0.2322,0.169964,36.052,-403.190332,-403.180293,-403.179349,-403.225879,9
32623,CCn1ccc(c1C)N,1.4155,87.38,-0.1751,0.0498,0.2249,0.182736,36.726,-383.309001,-383.298945,-383.298,-383.344185,9
32624,CCn1ccc(c1O)N,1.3056,79.83,-0.1669,0.0503,0.2173,0.15933,35.625,-419.232044,-419.22236,-419.221416,-419.266679,9
32625,CCn1ccc(c1C)O,1.558,83.32,-0.1751,0.0487,0.2237,0.169976,36.061,-403.188371,-403.178413,-403.177469,-403.223473,9
32626,CCn1ccc(c1N)O,0.4633,79.3,-0.176,0.053,0.229,0.159208,35.69,-419.233955,-419.224087,-419.223143,-419.269407,9
32627,CCn1ccc(c1O)O,1.3582,75.15,-0.1716,0.0569,0.2285,0.146838,34.752,-439.110625,-439.101198,-439.100254,-439.144924,9
32628,CCn1cnc(c1C)C,3.7811,86.45,-0.2018,0.0389,0.2407,0.182468,35.619,-383.329046,-383.319087,-383.318143,-383.364409,9
32629,CCn1cnc(c1O)C,2.956,78.93,-0.1903,0.0475,0.2377,0.158814,34.624,-419.252293,-419.24251,-419.241566,-419.287636,9
32630,CCn1cnc(c1C)N,3.2878,82.94,-0.1788,0.0393,0.2181,0.171887,35.25,-399.376453,-399.366753,-399.365809,-399.411051,9
32631,CCn1cnc(c1O)N,1.8625,74.86,-0.1898,0.0467,0.2366,0.148948,33.527,-435.301028,-435.291897,-435.290953,-435.335127,9
32632,CCn1cnc(c1C)O,3.1293,78.86,-0.187,0.0342,0.2212,0.159553,34.164,-419.258318,-419.248948,-419.248004,-419.29257,9
32633,CCn1cnc(c1N)O,2.1588,74.77,-0.1895,0.0379,0.2274,0.148766,33.784,-435.303498,-435.294215,-435.293271,-435.337888,9
32634,CCn1cnc(c1O)O,2.043,71.1,-0.1766,0.0418,0.2184,0.135649,33.492,-455.178483,-455.169141,-455.168197,-455.2128,9
32635,CCn1ccn(c1=O)C,3.2448,78.88,-0.186,0.0387,0.2246,0.159665,33.516,-419.272228,-419.262872,-419.261928,-419.307164,9
32636,CCn1ccc(c1)C=O,6.0329,84.21,-0.2259,-0.0238,0.2021,0.148081,31.596,-402.005821,-401.997088,-401.996144,-402.040337,9
32637,CCn1cc(nc1)C=O,7.5689,79.64,-0.2378,-0.0336,0.2042,0.136656,30.326,-418.060095,-418.051573,-418.050629,-418.094217,9
32638,CCc1ccn(c1)CC,1.9844,91.03,-0.1959,0.0487,0.2447,0.19461,35.883,-367.260112,-367.250333,-367.249389,-367.295928,9
32639,CCn1ccc(c1)CO,3.0642,83.27,-0.2019,0.0399,0.2419,0.171454,34.411,-403.181272,-403.171843,-403.170898,-403.216533,9
32640,CCn1ccc(c1)NC,1.5571,88.72,-0.1643,0.0519,0.2162,0.183152,35.738,-383.296372,-383.286602,-383.285658,-383.331954,9
32641,CCn1ccc(c1)OC,1.6001,84.27,-0.1803,0.047,0.2273,0.170755,34.448,-403.171705,-403.16223,-403.161285,-403.20691,9
32642,CCc1cn(cn1)CC,3.7156,86.74,-0.2115,0.0366,0.2481,0.183503,34.499,-383.323219,-383.313688,-383.312744,-383.358592,9
32643,CCn1cc(nc1)CO,2.3993,78.85,-0.21,0.0388,0.2488,0.159738,33.35,-419.242091,-419.232632,-419.231688,-419.277936,9
32644,CCn1cc(nc1)NC,2.9788,83.86,-0.1754,0.0417,0.2171,0.172152,34.285,-399.364807,-399.355356,-399.354412,-399.39972,9
32645,CCn1cc(nc1)OC,2.9473,79.96,-0.1905,0.0339,0.2244,0.159768,33.001,-419.239889,-419.230631,-419.229687,-419.274809,9
32646,CCn1cccc1C#C,1.919,89.77,-0.198,0.0017,0.1996,0.147646,33.126,-364.826042,-364.817231,-364.816287,-364.859821,9
32647,CCn1cccc1C#N,4.4046,83.14,-0.2278,-0.0201,0.2077,0.13771,30.702,-380.932255,-380.923869,-380.922925,-380.96591,9
32648,CCn1ccnc1C#C,3.9957,84.84,-0.2152,-0.013,0.2023,0.136313,31.729,-380.882194,-380.873591,-380.872647,-380.916036,9
32649,CCn1ccnc1C#N,5.7833,78.52,-0.2452,-0.0366,0.2086,0.126197,29.488,-396.985752,-396.977557,-396.976612,-397.019344,9
32650,CCn1cncc1C#C,3.6089,84.38,-0.2158,-0.0097,0.2061,0.136532,31.698,-380.884769,-380.876187,-380.875242,-380.91833,9
32651,CCn1cncc1C#N,3.9521,78.01,-0.248,-0.0327,0.2153,0.126451,29.381,-396.989224,-396.981035,-396.980091,-397.022689,9
32652,CCn1cccc1C=O,4.7317,84.12,-0.2235,-0.0411,0.1824,0.148454,31.38,-402.003641,-401.995125,-401.994181,-402.037126,9
32653,CCn1ccnc1C=O,6.4507,79.63,-0.2398,-0.0555,0.1842,0.136756,30.279,-418.055243,-418.046845,-418.045901,-418.088792,9
32654,CCn1cncc1C=O,5.2029,78.48,-0.2427,-0.0534,0.1892,0.137027,30.161,-418.060621,-418.052214,-418.05127,-418.094191,9
32655,CCc1cccn1CC,2.0205,90.06,-0.1908,0.0469,0.2377,0.194917,35.747,-367.259252,-367.249673,-367.248729,-367.293945,9
32656,CCn1cccc1CO,3.3049,82.73,-0.1906,0.0475,0.2381,0.170993,34.566,-403.176615,-403.167028,-403.166084,-403.212646,9
32657,CCn1cccc1NC,2.2093,86.88,-0.1693,0.0599,0.2292,0.183634,35.302,-383.298827,-383.289361,-383.288416,-383.333354,9
32658,CCn1cccc1OC,1.4296,82.78,-0.1775,0.061,0.2384,0.171057,34.32,-403.176436,-403.167035,-403.166091,-403.211336,9
32659,CCc1nccn1CC,3.7312,85.24,-0.2099,0.0357,0.2455,0.183754,34.401,-383.32214,-383.312761,-383.311817,-383.356844,9
32660,CCn1ccnc1CO,2.6999,78.08,-0.22,0.0196,0.2396,0.160802,32.755,-419.245637,-419.2367,-419.235756,-419.27992,9
32661,CCn1ccnc1OC,2.508,78.15,-0.1963,0.0512,0.2475,0.160023,32.897,-419.244889,-419.235668,-419.234724,-419.279738,9
32662,CCc1cncn1CC,4.0698,85.13,-0.2094,0.0342,0.2436,0.183816,34.34,-383.319596,-383.310208,-383.309264,-383.354222,9
32663,CCn1cncc1CO,2.4867,78.07,-0.2221,0.0183,0.2405,0.160831,32.744,-419.243926,-419.234955,-419.234011,-419.278047,9
32664,CCn1cncc1OC,3.5116,78.19,-0.1965,0.0461,0.2426,0.160076,32.815,-419.235453,-419.226321,-419.225377,-419.269909,9
32665,CCn1ccccc1=O,3.6791,82.4,-0.2108,-0.034,0.1768,0.14983,30.6,-402.026826,-402.018826,-402.017882,-402.059543,9
32666,CCn1cccnc1=O,5.5017,78.09,-0.2323,-0.0533,0.179,0.138023,29.569,-418.07762,-418.069733,-418.068789,-418.110363,9
32667,CCn1ccncc1=O,4.0305,78.45,-0.2251,-0.0561,0.169,0.137915,29.65,-418.069033,-418.061126,-418.060182,-418.101804,9
32668,CCn1cnccc1=O,2.1826,77.11,-0.2392,-0.0438,0.1954,0.138392,29.439,-418.082923,-418.075058,-418.074114,-418.115596,9
32669,CCN1C=NC=NC1=N,2.6742,77.79,-0.2316,-0.0541,0.1775,0.139115,29.339,-414.235492,-414.22762,-414.226676,-414.268198,9
32670,CCn1cncnc1=O,4.3601,72.48,-0.2646,-0.0633,0.2013,0.126604,28.451,-434.137031,-434.12926,-434.128316,-434.169754,9
32671,CCn1ccoc1=NC,2.9333,80.66,-0.1818,0.0325,0.2143,0.158567,33.652,-419.227478,-419.217906,-419.216962,-419.263308,9
32672,CCC1CC2=CC=CN12,2.2573,86.72,-0.1942,0.0542,0.2484,0.172624,31.688,-366.024642,-366.016337,-366.015393,-366.058044,9
32673,CCC1CC2=CN=CN12,4.3259,82.02,-0.2131,0.0425,0.2556,0.161554,30.272,-382.081563,-382.073509,-382.072565,-382.114646,9
32674,CCC1CC2=NC=CN12,4.0574,81.79,-0.2134,0.0421,0.2555,0.161252,30.464,-382.083011,-382.074881,-382.073936,-382.116336,9
32675,OCC1CC2=CC=CN12,1.0656,79.23,-0.2023,0.048,0.2503,0.149476,30.204,-401.945018,-401.937014,-401.93607,-401.978557,9
32676,OCC1CC2=CN=CN12,3.0624,74.74,-0.2209,0.0351,0.256,0.13828,28.877,-418.001445,-417.993677,-417.992733,-418.034407,9
32677,OCC1CC2=NC=CN12,2.3387,74.47,-0.2206,0.0348,0.2554,0.137926,29.101,-418.002834,-417.994959,-417.994015,-418.036193,9
32678,CCC1CN2C=CC=C12,2.0188,87.12,-0.1955,0.0528,0.2482,0.17276,31.607,-366.021772,-366.013422,-366.012477,-366.055299,9
32679,CCC1CN2C=CN=C12,3.5428,82.21,-0.2142,0.0416,0.2559,0.161462,30.355,-382.08026,-382.072081,-382.071137,-382.11375,9
32680,CCC1CN2C=NC=C12,4.0915,82.4,-0.2145,0.0402,0.2547,0.161707,30.189,-382.078524,-382.070445,-382.069501,-382.111675,9
32681,CNC1CN2C=CN=C12,2.6957,78.32,-0.216,0.0371,0.253,0.150475,29.676,-398.11537,-398.107394,-398.10645,-398.14836,9
32682,COC1CN2C=CC=C12,1.2129,80.65,-0.2042,0.0414,0.2455,0.148945,29.838,-401.935322,-401.927284,-401.92634,-401.968481,9
32683,COC1CN2C=CN=C12,2.6181,75.77,-0.2216,0.0304,0.252,0.137564,28.651,-417.992602,-417.984706,-417.983762,-418.02577,9
32684,COC1CN2C=NC=C12,3.2479,75.85,-0.2229,0.0316,0.2545,0.137817,28.463,-417.991486,-417.983675,-417.982731,-418.024462,9
32685,OCC1CN2C=CC=C12,1.9755,79.77,-0.2038,0.0421,0.2459,0.149682,30.065,-401.942789,-401.934803,-401.933858,-401.976061,9
32686,OCC1CN2C=CN=C12,3.924,74.49,-0.2244,0.0254,0.2498,0.138642,28.526,-418.001747,-417.994114,-417.99317,-418.034572,9
32687,OCC1CN2C=NC=C12,3.3551,75.13,-0.223,0.0306,0.2536,0.138536,28.705,-417.99908,-417.991338,-417.990394,-418.032023,9
32688,CCN=C1C=CNC=N1,5.5417,88.32,-0.2,-0.0166,0.1834,0.149499,31.37,-398.165355,-398.15682,-398.155875,-398.200036,9
32689,CCN=C1C=COC=C1,2.0552,87.25,-0.2122,-0.0199,0.1922,0.14883,30.847,-401.972354,-401.96405,-401.963105,-402.006976,9
32690,CCN=c1ccocn1,2.5178,83.04,-0.2281,-0.028,0.2,0.137016,29.938,-418.033894,-418.025689,-418.024745,-418.067837,9
32691,CCN=C1N=CNC=N1,6.2382,83.33,-0.2197,-0.035,0.1847,0.137562,30.352,-414.217426,-414.208978,-414.208034,-414.252226,9
32692,CCN=c1ncocn1,3.3074,78.24,-0.2468,-0.0441,0.2027,0.125078,29.004,-434.088542,-434.080424,-434.07948,-434.122646,9
32693,CCN=c1[nH]c(co1)C,3.7004,83.06,-0.183,0.0364,0.2194,0.158038,34.703,-419.238062,-419.228264,-419.22732,-419.274024,9
32694,CCN=c1[nH]c(co1)N,4.0405,78.7,-0.179,0.0482,0.2272,0.147963,33.92,-435.280782,-435.271555,-435.27061,-435.315499,9
32695,CCN=c1[nH]c(co1)O,3.7866,74.07,-0.1816,0.0436,0.2252,0.134922,33.435,-455.156767,-455.147463,-455.146519,-455.19184,9
32696,CCN=c1[nH]cc(o1)C,3.2878,82.45,-0.1818,0.036,0.2178,0.158439,34.455,-419.239045,-419.229434,-419.22849,-419.274432,9
32697,CCN=c1[nH]cc(o1)N,3.7591,78.68,-0.1722,0.0513,0.2235,0.147639,34.167,-435.282427,-435.27307,-435.272126,-435.317368,9
32698,CCN=c1[nH]cc(o1)O,1.9695,74.33,-0.1807,0.051,0.2318,0.134853,33.299,-455.159824,-455.150518,-455.149574,-455.194962,9
32699,CCN=c1occ(o1)C,3.415,78.74,-0.2088,0.0239,0.2327,0.146183,32.79,-439.110869,-439.101674,-439.10073,-439.145956,9
32700,CCN=c1occ(o1)N,2.671,74.56,-0.2113,0.0211,0.2324,0.13505,32.499,-455.155461,-455.146327,-455.145383,-455.190579,9
32701,CCN=c1occ(o1)O,1.8978,70.18,-0.2053,0.0448,0.2501,0.122222,31.866,-475.031919,-475.022739,-475.021795,-475.068149,9
32702,CCN=c1n(cco1)C,2.9767,81.57,-0.1823,0.0299,0.2122,0.158631,33.589,-419.226712,-419.217096,-419.216151,-419.263153,9
32703,CCN=c1ccnc[nH]1,2.4312,85.56,-0.2096,-0.0355,0.174,0.150014,30.745,-398.169281,-398.161076,-398.160132,-398.202527,9
32704,CCN=C1NC=NC=N1,2.382,81.64,-0.2248,-0.0569,0.1678,0.138502,29.644,-414.229572,-414.221382,-414.220438,-414.263503,9
32705,CCN=c1cccco1,2.6446,86.89,-0.2059,-0.0432,0.1627,0.148447,31.07,-401.981193,-401.972854,-401.97191,-402.014878,9
32706,CCN=C1OC=CC=N1,4.1324,82.37,-0.226,-0.0638,0.1622,0.136355,30.211,-418.029283,-418.020985,-418.020041,-418.063403,9
32707,CCN=C1OC=CN=C1,2.263,82.64,-0.2243,-0.0643,0.16,0.136579,30.084,-418.02433,-418.016037,-418.015093,-418.058702,9
32708,CCN=C1OC=NC=C1,0.6807,81.98,-0.2291,-0.0536,0.1755,0.136937,29.957,-418.039418,-418.03115,-418.030206,-418.073984,9
32709,CCN=C1OC=NC=N1,2.6849,77.33,-0.2518,-0.0749,0.1769,0.124549,29.275,-434.091526,-434.083278,-434.082334,-434.125779,9
32710,CNC=Nc1cnco1,5.2937,83.66,-0.1932,-0.0129,0.1803,0.125139,30.103,-434.103811,-434.09504,-434.094096,-434.138714,9
32711,CNC=Nc1ncco1,3.174,82.23,-0.1961,-0.0111,0.185,0.125394,29.902,-434.107541,-434.098824,-434.09788,-434.142714,9
32712,COC=Nc1ccc[nH]1,1.7434,88.54,-0.1814,-0.007,0.1744,0.136173,31.362,-418.038677,-418.029713,-418.028769,-418.074805,9
32713,COC=Nc1ccco1,2.7099,84.77,-0.1965,-0.0209,0.1755,0.123857,29.896,-437.909319,-437.900784,-437.89984,-437.943802,9
32714,COC=Nc1cnc[nH]1,3.3784,81.75,-0.1989,-0.0158,0.1831,0.125147,29.854,-434.09659,-434.087965,-434.087021,-434.131338,9
32715,COC=Nc1cnco1,4.576,79.6,-0.215,-0.033,0.182,0.112607,28.575,-453.968923,-453.960569,-453.959625,-454.003388,9
32716,COC=Nc1[nH]ccn1,1.0172,82.37,-0.198,-0.0147,0.1833,0.125329,29.817,-434.104462,-434.095876,-434.094932,-434.139223,9
32717,COC=Nc1ncco1,2.4966,78.13,-0.2164,-0.0327,0.1837,0.112622,28.516,-453.971435,-453.962966,-453.962022,-454.007048,9
32718,COC=Nc1cc[nH]c1,3.8694,83.06,-0.1901,0.0106,0.2007,0.136264,31.493,-418.031246,-418.022418,-418.021474,-418.065782,9
32719,COC=Nc1c[nH]cn1,2.2172,81.04,-0.1974,0.0051,0.2025,0.12521,29.959,-434.099544,-434.090968,-434.090024,-434.134069,9
32720,COC=Nc1ccoc1,3.0077,77.89,-0.2086,-0.0032,0.2054,0.123904,29.91,-437.898765,-437.89024,-437.889296,-437.933169,9
32721,COC=Nc1cocn1,2.0733,76.27,-0.2169,-0.0113,0.2056,0.112745,28.566,-453.96783,-453.959494,-453.95855,-454.002289,9
32722,Cc1cc[nH]c1CCO,1.8735,82.96,-0.1923,0.0491,0.2415,0.170983,35.284,-403.187261,-403.177453,-403.176509,-403.223044,9
32723,Cc1c([nH]cn1)CCO,3.3552,78.73,-0.2088,0.0357,0.2445,0.159751,33.877,-419.249535,-419.239998,-419.239054,-419.284998,9
32724,Cc1ccoc1CCO,1.3348,79.06,-0.2098,0.0247,0.2345,0.158649,33.798,-423.058096,-423.04865,-423.047706,-423.093324,9
32725,Cc1c(ocn1)CCO,1.8351,74.86,-0.2288,0.009,0.2379,0.14734,32.519,-439.121848,-439.112595,-439.111651,-439.156934,9
32726,CCCc1c(cc[nH]1)C,1.6996,90.66,-0.189,0.0514,0.2404,0.19434,36.597,-367.266637,-367.256592,-367.255647,-367.302687,9
32727,CCCc1c(cco1)C,0.6448,86.7,-0.2062,0.0277,0.2339,0.182092,35.059,-387.137841,-387.128191,-387.127247,-387.173214,9
32728,CCCc1c(nc[nH]1)C,3.5001,86.35,-0.2054,0.0382,0.2436,0.183229,35.141,-383.329102,-383.319374,-383.31843,-383.36465,9
32729,CCCc1c(nco1)C,1.8814,82.42,-0.2251,0.0121,0.2372,0.170788,33.78,-403.20184,-403.192371,-403.191427,-403.237137,9
32730,CCCc1c(cc[nH]1)N,1.4645,87.14,-0.1719,0.05,0.2218,0.183293,36.518,-383.310097,-383.300028,-383.299083,-383.346313,9
32731,CCCc1c(cco1)N,1.4473,83.45,-0.1857,0.0307,0.2163,0.171198,34.859,-403.181438,-403.17195,-403.171006,-403.216537,9
32732,CCCc1c(nc[nH]1)N,3.029,83.03,-0.1793,0.0384,0.2177,0.172326,34.956,-399.376328,-399.366653,-399.365709,-399.412365,9
32733,CCCc1c(nco1)N,1.8898,79.27,-0.196,0.0128,0.2088,0.16,33.565,-419.248376,-419.239066,-419.238121,-419.283397,9
32734,CCCc1c(cc[nH]1)O,1.4043,83.36,-0.1781,0.0493,0.2274,0.170821,35.665,-403.18903,-403.179257,-403.178313,-403.22446,9
32735,CCCc1c(cco1)O,1.5409,79.61,-0.1956,0.0245,0.22,0.158461,34.055,-423.058744,-423.049293,-423.048348,-423.093934,9
32736,CCCc1c(nc[nH]1)O,2.7428,79.17,-0.1907,0.0329,0.2236,0.160231,33.715,-419.257973,-419.248778,-419.247834,-419.292704,9
32737,CCCc1c(nco1)O,0.5584,75.48,-0.2102,0.0058,0.216,0.14772,32.33,-439.128369,-439.119407,-439.118463,-439.162988,9
32738,CCNc1c(cc[nH]1)C,1.4138,86.58,-0.1772,0.0556,0.2329,0.183267,36.05,-383.306255,-383.296511,-383.295567,-383.341354,9
32739,CCNc1c(cco1)C,1.4431,84.77,-0.1763,0.0399,0.2162,0.170623,34.777,-403.179024,-403.16939,-403.168446,-403.214472,9
32740,CCNc1c(nco1)C,2.758,80.6,-0.1932,0.0225,0.2157,0.159382,33.436,-419.242218,-419.232818,-419.231874,-419.27745,9
32741,CCNc1c(cco1)N,1.1551,80.32,-0.186,0.0301,0.2161,0.160107,34.108,-419.224377,-419.215168,-419.214224,-419.258974,9
32742,CCNc1c(nco1)N,1.6991,76.97,-0.19,0.0227,0.2127,0.148875,32.835,-435.288932,-435.2798,-435.278856,-435.323582,9
32743,CCNc1c(cc[nH]1)O,0.6426,79.66,-0.1787,0.0531,0.2318,0.159647,34.977,-419.228478,-419.218902,-419.217958,-419.26366,9
32744,CCNc1c(cco1)O,0.859,77.28,-0.1758,0.0339,0.2097,0.147137,33.592,-439.098236,-439.088924,-439.08798,-439.133276,9
32745,CCNc1c(nc[nH]1)O,1.9689,74.78,-0.19,0.035,0.225,0.149102,33.067,-435.296625,-435.28771,-435.286766,-435.330825,9
32746,CCNc1c(nco1)O,1.0333,72.93,-0.1919,0.0114,0.2033,0.136182,32.049,-455.166874,-455.157921,-455.156976,-455.201676,9
32747,CCOc1c(cc[nH]1)C,1.99,83.31,-0.1882,0.0557,0.2439,0.170236,35.188,-403.183793,-403.17402,-403.173076,-403.219438,9
32748,CCOc1c(cco1)C,1.0819,79.99,-0.1968,0.0327,0.2295,0.158005,33.645,-423.056762,-423.04732,-423.046376,-423.092207,9
32749,CCOc1c(nc[nH]1)C,3.709,78.4,-0.2041,0.0389,0.243,0.159236,33.653,-419.243449,-419.234129,-419.233185,-419.278227,9
32750,CCOc1c(nco1)C,2.5371,75.88,-0.216,0.0148,0.2308,0.146704,32.34,-439.118793,-439.109562,-439.108618,-439.15411,9
32751,CCOc1c(cc[nH]1)N,1.2891,79.11,-0.1691,0.0549,0.224,0.159614,34.969,-419.226008,-419.216544,-419.2156,-419.260704,9
32752,CCOc1c(cco1)N,0.6236,76.37,-0.1822,0.0329,0.2151,0.147361,33.307,-439.099217,-439.090042,-439.089098,-439.133914,9
32753,CCOc1c(nc[nH]1)N,3.8213,75.17,-0.1768,0.0395,0.2163,0.148363,33.546,-435.28891,-435.27974,-435.278795,-435.323342,9
32754,CCOc1c(nco1)N,2.961,72.61,-0.1903,0.0153,0.2056,0.135963,32.125,-455.163302,-455.154302,-455.153358,-455.197915,9
32755,CCOc1c(cc[nH]1)O,3.0408,75.72,-0.1799,0.0509,0.2307,0.14694,34.045,-439.103833,-439.094505,-439.093561,-439.138643,9
32756,CCOc1c(cco1)O,1.7775,72.32,-0.1922,0.0276,0.2198,0.134856,32.292,-458.975795,-458.966894,-458.96595,-459.010228,9
32757,CCOc1c(nc[nH]1)O,2.5617,71.56,-0.1906,0.0339,0.2245,0.136231,32.208,-455.169753,-455.160938,-455.159993,-455.204323,9
32758,CCOc1c(nco1)O,1.5512,68.75,-0.2068,0.0067,0.2135,0.123451,30.96,-475.041372,-475.032603,-475.031659,-475.076221,9
32759,C[NH2+]CC1=C([O-])C=CO1,4.2123,79.13,-0.2402,-0.0694,0.1708,0.144376,35.598,-439.090673,-439.079957,-439.079012,-439.129608,9
32760,Cc1cc[nH]c1COC,1.8039,84.53,-0.1924,0.0452,0.2377,0.170798,34.566,-403.179344,-403.169696,-403.168752,-403.214594,9
32761,Cc1ccoc1COC,1.1884,80.69,-0.2168,0.0159,0.2327,0.158213,33.205,-423.047137,-423.037732,-423.036788,-423.082439,9
32762,Cc1c([nH]cn1)COC,3.6584,80.13,-0.2097,0.033,0.2427,0.15954,33.195,-419.241488,-419.232067,-419.231122,-419.276632,9
32763,Cc1c(ocn1)COC,2.4371,75.81,-0.2314,0.0049,0.2363,0.146917,31.965,-439.109711,-439.100461,-439.099517,-439.145383,9
32764,COCc1c(cc[nH]1)N,1.5704,81.51,-0.1735,0.0453,0.2188,0.15978,34.512,-419.223019,-419.213467,-419.212523,-419.258129,9
32765,COCc1c(cco1)N,1.0563,76.89,-0.1862,0.0256,0.2117,0.147791,32.818,-439.093281,-439.084232,-439.083288,-439.127698,9
32766,COCc1c(nc[nH]1)N,2.8915,77.26,-0.1854,0.0296,0.215,0.148635,33.023,-435.289113,-435.279803,-435.278859,-435.324566,9
32767,COCc1c(nco1)N,2.3088,72.64,-0.1963,0.0104,0.2067,0.136454,31.539,-455.159507,-455.15062,-455.149676,-455.194087,9
32768,COCc1c(cc[nH]1)O,0.7987,77.21,-0.1838,0.0425,0.2263,0.147258,33.614,-439.10166,-439.092276,-439.091332,-439.13662,9
32769,COCc1c(nc[nH]1)O,2.5438,72.97,-0.1969,0.0272,0.224,0.136555,31.73,-455.170399,-455.161512,-455.160568,-455.204978,9
32770,COCc1c(nco1)O,0.967,69.42,-0.2217,-0.003,0.2187,0.123904,30.419,-475.03768,-475.029025,-475.028081,-475.071986,9
32771,c1c[nH]c(c1N)CCO,0.9222,79.52,-0.1711,0.0524,0.2235,0.160118,35.204,-419.231159,-419.221527,-419.220582,-419.266277,9
32772,c1[nH]c(c(n1)N)CCO,2.3042,75.31,-0.1811,0.0376,0.2187,0.149021,33.652,-435.297026,-435.28768,-435.286736,-435.33218,9
32773,c1coc(c1N)CCO,1.4463,75.76,-0.1796,0.0348,0.2144,0.148494,33.067,-439.10443,-439.095596,-439.094651,-439.138671,9
32774,c1nc(c(o1)CCO)N,0.8832,71.74,-0.1985,0.011,0.2095,0.136578,32.288,-455.168789,-455.159719,-455.158774,-455.20362,9
32775,c1c[nH]c(c1O)CCO,1.6115,75.61,-0.1832,0.0448,0.228,0.147642,34.274,-439.110389,-439.100924,-439.09998,-439.145625,9
32776,c1coc(c1O)CCO,2.9802,71.67,-0.189,0.0306,0.2195,0.136627,31.24,-458.987032,-458.978789,-458.977845,-459.020323,9
32777,c1[nH]c(c(n1)O)CCO,1.376,71.51,-0.1958,0.0283,0.2241,0.136948,32.366,-455.179047,-455.170115,-455.169171,-455.213702,9
32778,c1nc(c(o1)CCO)O,1.5185,67.9,-0.2139,0.0028,0.2167,0.124263,31.066,-475.048309,-475.039562,-475.038617,-475.082721,9
32779,Cc1c(cc[nH]1)CCO,2.602,82.91,-0.1923,0.0474,0.2398,0.170935,35.285,-403.187689,-403.177858,-403.176914,-403.223702,9
32780,Cc1c(cco1)CCO,1.233,78.75,-0.2095,0.0238,0.2333,0.158607,33.782,-423.05814,-423.048697,-423.047753,-423.093419,9
32781,Cc1c(nc[nH]1)CCO,3.8134,78.88,-0.2102,0.0325,0.2427,0.160063,33.757,-419.251029,-419.241623,-419.240678,-419.286191,9
32782,Cc1c(nco1)CCO,1.6034,74.76,-0.2292,0.0064,0.2356,0.147546,32.438,-439.122755,-439.113594,-439.11265,-439.157664,9
32783,CCCc1cc[nH]c1C,1.8544,90.49,-0.1894,0.0501,0.2395,0.194262,36.592,-367.266801,-367.256724,-367.25578,-367.303152,9
32784,CCCc1c([nH]cn1)C,3.5061,86.54,-0.2063,0.0371,0.2434,0.183279,35.107,-383.329587,-383.319897,-383.318952,-383.364985,9
32785,CCCc1ccoc1C,0.6892,86.27,-0.2065,0.0268,0.2333,0.182045,35.052,-387.137531,-387.127886,-387.126942,-387.172923,9
32786,CCCc1c(ocn1)C,1.6943,82.3,-0.2258,0.0113,0.2371,0.170798,33.762,-403.201909,-403.192467,-403.191522,-403.237106,9
32787,CCCc1cc[nH]c1N,1.0626,86.1,-0.1909,0.0549,0.2458,0.183486,36.165,-383.311944,-383.302004,-383.30106,-383.347967,9
32788,CCCc1ccoc1N,1.4555,82.8,-0.1799,0.0402,0.2201,0.170963,34.989,-403.183483,-403.173911,-403.172967,-403.218871,9
32789,CCCc1c(ocn1)N,2.5417,79.09,-0.1976,0.022,0.2195,0.159694,33.688,-419.246526,-419.237155,-419.236211,-419.281674,9
32790,CCCc1cc[nH]c1O,0.761,82.32,-0.1771,0.0554,0.2325,0.170724,35.641,-403.189973,-403.180251,-403.179306,-403.225346,9
32791,CCCc1c([nH]cn1)O,2.5033,78.6,-0.1941,0.0456,0.2396,0.159654,34.079,-419.251135,-419.24176,-419.240816,-419.286074,9
32792,CCNc1cc[nH]c1C,1.373,88.34,-0.1639,0.0528,0.2168,0.18297,36.311,-383.305445,-383.295538,-383.294594,-383.340705,9
32793,CCNc1c([nH]cn1)C,3.1524,84.81,-0.1703,0.0406,0.2109,0.171661,34.909,-399.371085,-399.361307,-399.360363,-399.406876,9
32794,CCNc1ccoc1C,1.4671,84.27,-0.1813,0.0312,0.2125,0.170598,34.663,-403.176246,-403.166609,-403.165665,-403.211925,9
32795,CCNc1c(ocn1)C,1.8468,80.7,-0.188,0.0151,0.2031,0.159395,33.416,-419.243142,-419.23371,-419.232765,-419.278437,9
32796,CCNc1c([nH]cn1)N,2.3767,79.32,-0.1797,0.0425,0.2222,0.161368,34.119,-415.415512,-415.406148,-415.405204,-415.450503,9
32797,CCNc1ccoc1N,0.7804,80.4,-0.1795,0.0303,0.2098,0.160119,34.091,-419.224222,-419.214954,-419.21401,-419.258935,9
32798,CCNc1c(ocn1)N,2.0144,76.78,-0.1874,0.0148,0.2022,0.148877,32.887,-435.290115,-435.281059,-435.280115,-435.324579,9
32799,CCNc1cc[nH]c1O,0.8771,79.94,-0.1626,0.0564,0.219,0.159366,35.19,-419.226915,-419.217268,-419.216324,-419.262464,9
32800,CCNc1c([nH]cn1)O,1.5896,75.28,-0.1937,0.0446,0.2383,0.149004,32.909,-435.294538,-435.285582,-435.284637,-435.328899,9
32801,CCNc1ccoc1O,0.7362,76.14,-0.1803,0.0309,0.2112,0.147235,33.387,-439.098609,-439.089392,-439.088447,-439.133517,9
32802,CCOc1cc[nH]c1C,1.1394,84.41,-0.1743,0.0497,0.2241,0.17038,35.239,-403.184354,-403.174577,-403.173633,-403.219777,9
32803,CCOc1c([nH]cn1)C,2.4924,80.51,-0.185,0.0348,0.2198,0.159311,33.701,-419.2516,-419.242113,-419.241169,-419.286812,9
32804,CCOc1ccoc1C,1.5384,80.39,-0.1908,0.0254,0.2162,0.157961,33.675,-423.053879,-423.044419,-423.043475,-423.089206,9
32805,CCOc1c(ocn1)C,0.3995,76.51,-0.2032,0.0084,0.2115,0.146789,32.328,-439.121943,-439.112687,-439.111743,-439.157183,9
32806,CCOc1cc[nH]c1N,0.134,79.73,-0.1766,0.0544,0.231,0.159596,34.779,-419.228757,-419.219101,-419.218157,-419.264149,9
32807,CCOc1c([nH]cn1)N,1.5739,75.77,-0.1876,0.039,0.2266,0.148532,33.266,-435.295377,-435.286027,-435.285083,-435.330422,9
32808,CCOc1ccoc1N,0.9413,76.19,-0.18,0.0354,0.2155,0.147064,33.42,-439.097917,-439.088662,-439.087718,-439.132898,9
32809,CCOc1c(ocn1)N,1.0252,72.59,-0.2053,0.0079,0.2133,0.135766,32.133,-455.164632,-455.155562,-455.154618,-455.199354,9
32810,CCOc1cc[nH]c1O,0.9401,75.39,-0.1747,0.0596,0.2343,0.146951,34.045,-439.105403,-439.096071,-439.095127,-439.140311,9
32811,CCOc1c([nH]cn1)O,1.4014,72.1,-0.175,0.0422,0.2172,0.135625,32.809,-455.170267,-455.160991,-455.160047,-455.205969,9
32812,C[NH2+]CC1=C([O-])OC=C1,3.4151,75.39,-0.1852,0.0408,0.226,0.148934,31.542,-439.104808,-439.096401,-439.095457,-439.138036,9
32813,C[NH2+]CC1=C([O-])OC=N1,0.4557,74.94,-0.2343,-0.0791,0.1552,0.13357,34.024,-455.17053,-455.160309,-455.159365,-455.208081,9
32814,Cc1c(cc[nH]1)COC,1.3987,84.16,-0.1918,0.0427,0.2345,0.170821,34.618,-403.178744,-403.169133,-403.168189,-403.213766,9
32815,Cc1c(nc[nH]1)COC,2.735,79.74,-0.2084,0.0333,0.2417,0.159607,33.224,-419.240685,-419.231317,-419.230373,-419.275653,9
32816,Cc1c(cco1)COC,1.357,80.19,-0.2122,0.0233,0.2356,0.158123,33.246,-423.04859,-423.039163,-423.038219,-423.084053,9
32817,Cc1c(nco1)COC,1.321,75.41,-0.2262,0.0117,0.238,0.146957,31.99,-439.112372,-439.103133,-439.102189,-439.147789,9
32818,COCc1cc[nH]c1N,1.4606,80.28,-0.1776,0.0523,0.2299,0.160266,34.13,-419.225835,-419.216553,-419.215609,-419.260183,9
32819,COCc1ccoc1N,1.6526,76.34,-0.178,0.039,0.2169,0.147712,32.907,-439.098248,-439.089233,-439.088288,-439.132387,9
32820,COCc1c(ocn1)N,2.2063,72.19,-0.1945,0.0227,0.2172,0.136357,31.612,-455.160789,-455.151916,-455.150972,-455.195129,9
32821,COCc1cc[nH]c1O,1.0882,74.42,-0.1781,0.0586,0.2366,0.148408,32.7,-439.107804,-439.099054,-439.09811,-439.141405,9
32822,c1c[nH]c(c1CCO)N,0.8507,79.03,-0.1747,0.0598,0.2345,0.160944,34.452,-419.236766,-419.227637,-419.226693,-419.270658,9
32823,c1coc(c1CCO)N,1.9871,75.43,-0.1744,0.0421,0.2165,0.148288,33.202,-439.107976,-439.099118,-439.098174,-439.142076,9
32824,c1nc(c(o1)N)CCO,2.5023,71.55,-0.2014,0.0175,0.2189,0.136446,32.371,-455.167888,-455.158823,-455.157879,-455.202709,9
32825,[NH3+]CCC1=C([O-])OC=C1,4.4805,74.69,-0.1737,0.0497,0.2234,0.149557,31.217,-439.115702,-439.107593,-439.106649,-439.148717,9
32826,[NH3+]CCC1=C([O-])OC=N1,4.299,70.66,-0.1911,0.0328,0.224,0.138286,29.782,-455.179407,-455.171558,-455.170614,-455.212224,9
32827,c1c[nH]c(c1CCO)O,2.1985,74.96,-0.1669,0.0569,0.2238,0.148875,32.887,-439.120886,-439.112316,-439.111372,-439.154239,9
32828,c1[nH]c(c(n1)CCO)O,1.6526,70.82,-0.1853,0.0503,0.2355,0.137949,30.988,-455.183126,-455.175013,-455.174069,-455.216103,9
32829,Cc1cc([nH]c1)CCO,1.9905,83.98,-0.1928,0.049,0.2419,0.171005,35.321,-403.188069,-403.178268,-403.177324,-403.2236,9
32830,Cc1c[nH]c(n1)CCO,2.212,79.63,-0.2095,0.0355,0.245,0.159822,33.946,-419.253406,-419.24389,-419.242946,-419.289265,9
32831,Cc1cc(oc1)CCO,1.3801,79.88,-0.2102,0.0252,0.2354,0.158657,33.817,-423.058958,-423.0495,-423.048556,-423.094066,9
32832,Cc1coc(n1)CCO,0.9115,74.96,-0.2289,0.013,0.2419,0.147089,32.711,-439.124459,-439.115144,-439.114199,-439.159748,9
32833,CCCc1cc(c[nH]1)C,1.701,91.74,-0.1894,0.0518,0.2412,0.194362,36.622,-367.26763,-367.257596,-367.256652,-367.303431,9
32834,CCCc1cc(co1)C,0.5769,87.6,-0.2066,0.0284,0.235,0.182114,35.073,-387.138835,-387.129183,-387.128239,-387.174072,9
32835,CCCc1cc(c[nH]1)N,1.693,88.07,-0.1688,0.054,0.2229,0.183365,36.677,-383.310932,-383.300989,-383.300045,-383.346484,9
32836,CCCc1cc(co1)N,1.527,83.96,-0.187,0.0323,0.2192,0.171272,34.963,-403.182476,-403.173008,-403.172063,-403.217353,9
32837,CCCc1cc(c[nH]1)O,1.9209,83.53,-0.1794,0.0488,0.2281,0.170826,35.688,-403.188897,-403.179163,-403.178219,-403.224351,9
32838,CCCc1cc(co1)O,1.982,79.62,-0.198,0.0255,0.2235,0.158586,34.036,-423.058948,-423.049608,-423.048664,-423.093821,9
32839,CCCc1[nH]cc(n1)C,3.0876,87.24,-0.2053,0.0406,0.2458,0.18304,35.312,-383.33245,-383.322643,-383.321699,-383.368415,9
32840,CCCc1nc(co1)C,1.071,83.06,-0.2261,0.0144,0.2404,0.170722,33.89,-403.204396,-403.194922,-403.193977,-403.239718,9
32841,CCCc1nc(co1)N,1.1447,79.67,-0.1963,0.0175,0.2138,0.159976,33.751,-419.251466,-419.242207,-419.241262,-419.286401,9
32842,CCCc1[nH]cc(n1)O,2.8074,79.48,-0.1919,0.0363,0.2282,0.160125,33.815,-419.260724,-419.251517,-419.250573,-419.295975,9
32843,CCCc1nc(co1)O,1.2664,75.4,-0.2124,0.009,0.2214,0.147675,32.431,-439.130793,-439.121857,-439.120913,-439.165523,9
32844,CCNc1cc(c[nH]1)C,1.3936,88.53,-0.1801,0.0571,0.2373,0.183073,36.062,-383.307432,-383.29752,-383.296576,-383.343212,9
32845,CCNc1cc(co1)C,1.4302,85.62,-0.1752,0.0457,0.2209,0.170577,34.947,-403.18079,-403.171139,-403.170195,-403.216122,9
32846,CCNc1cc(c[nH]1)N,1.5609,84.91,-0.1552,0.0638,0.219,0.171998,36.362,-399.351197,-399.341402,-399.340458,-399.386024,9
32847,CCNc1cc(co1)N,2.114,81.86,-0.1652,0.0527,0.2179,0.159768,34.88,-419.224664,-419.215201,-419.214257,-419.259507,9
32848,CCNc1cc(c[nH]1)O,2.6664,80.38,-0.1626,0.0598,0.2224,0.159254,35.537,-419.229169,-419.219453,-419.218509,-419.264098,9
32849,CCNc1cc(co1)O,2.8514,77.4,-0.1717,0.0475,0.2193,0.147045,34.022,-439.101364,-439.091992,-439.091048,-439.136201,9
32850,CCNc1nc(co1)C,1.7313,80.93,-0.1932,0.0392,0.2324,0.159453,33.674,-419.25219,-419.242812,-419.241868,-419.287054,9
32851,CCNc1nc(co1)N,1.1491,77.25,-0.1761,0.0459,0.222,0.148666,33.609,-435.299572,-435.290365,-435.289421,-435.334076,9
32852,CCNc1[nH]cc(n1)O,3.7771,76.54,-0.1705,0.0594,0.2299,0.148613,33.839,-435.304938,-435.295713,-435.294769,-435.339379,9
32853,CCNc1nc(co1)O,2.6959,72.91,-0.1867,0.0394,0.2261,0.136357,32.342,-455.179156,-455.170261,-455.169317,-455.213423,9
32854,CCOc1cc(c[nH]1)C,1.175,83.3,-0.1749,0.0678,0.2427,0.170581,35.289,-403.185325,-403.17571,-403.174766,-403.220191,9
32855,CCOc1cc(co1)C,0.8401,80.87,-0.1882,0.0438,0.232,0.157847,33.863,-423.057601,-423.048084,-423.04714,-423.093551,9
32856,CCOc1cc(c[nH]1)N,1.4469,79.57,-0.1607,0.0734,0.2341,0.159536,35.38,-419.228552,-419.218975,-419.21803,-419.263176,9
32857,CCOc1cc(co1)N,1.1107,77.13,-0.1765,0.051,0.2275,0.147042,33.791,-439.10182,-439.092502,-439.091558,-439.136985,9
32858,CCOc1cc(c[nH]1)O,2.3878,75.95,-0.1686,0.0687,0.2373,0.14661,34.603,-439.108257,-439.098645,-439.097701,-439.143152,9
32859,CCOc1[nH]cc(n1)C,1.968,79.76,-0.1926,0.0582,0.2509,0.159202,33.971,-419.257965,-419.248506,-419.247562,-419.292847,9
32860,CCOc1nc(co1)C,2.5014,76.19,-0.2124,0.0322,0.2446,0.146775,32.455,-439.125102,-439.11595,-439.115006,-439.159785,9
32861,CCOc1[nH]cc(n1)N,1.7804,76.12,-0.1695,0.0635,0.2331,0.148304,33.983,-435.30454,-435.29517,-435.294226,-435.339155,9
32862,CCOc1nc(co1)N,2.1982,72.59,-0.1894,0.0393,0.2288,0.135997,32.385,-455.172718,-455.163752,-455.162808,-455.206988,9
32863,CCOc1[nH]cc(n1)O,2.3016,71.83,-0.1816,0.0582,0.2398,0.136079,32.682,-455.185177,-455.176183,-455.175239,-455.219447,9
32864,CCOc1nc(co1)O,2.2849,68.3,-0.2031,0.0318,0.2348,0.123746,31.025,-475.052141,-475.043515,-475.042571,-475.086135,9
32865,C[NH2+]CC1=CC([O-])=CO1,5.9278,91.72,-0.1902,-0.1097,0.0805,0.142627,36.232,-439.040219,-439.029248,-439.028304,-439.081472,9
32866,Cc1coc(n1)CNC,1.6923,79.86,-0.225,0.0096,0.2346,0.159504,33.045,-419.236178,-419.226843,-419.225899,-419.27121,9
32867,CNCc1nc(co1)N,2.2226,74.99,-0.2001,0.01,0.21,0.148982,32.917,-435.284227,-435.275136,-435.274191,-435.319231,9
32868,CNCc1nc(co1)O,1.4029,72.18,-0.2166,0.004,0.2206,0.136468,31.577,-455.162504,-455.153716,-455.152772,-455.196903,9
32869,Cc1cc([nH]c1)COC,1.7544,85.45,-0.1929,0.0447,0.2376,0.170716,34.633,-403.180112,-403.17042,-403.169476,-403.215426,9
32870,Cc1cc(oc1)COC,1.1661,81.58,-0.2163,0.0157,0.232,0.158185,33.237,-423.047596,-423.038179,-423.037234,-423.082769,9
32871,COCc1cc(c[nH]1)N,1.4093,81.81,-0.1711,0.0463,0.2174,0.159828,34.599,-419.223371,-419.213838,-419.212894,-419.258236,9
32872,COCc1cc(co1)N,1.0995,76.74,-0.1876,0.0318,0.2194,0.147174,33.262,-439.09085,-439.081523,-439.080579,-439.126085,9
32873,COCc1cc(c[nH]1)O,2.4765,77.24,-0.1817,0.0419,0.2236,0.147217,33.663,-439.101205,-439.091846,-439.090902,-439.135973,9
32874,Cc1c[nH]c(n1)COC,2.8922,80.25,-0.2056,0.0416,0.2472,0.159261,33.421,-419.244779,-419.235232,-419.234288,-419.280422,9
32875,Cc1coc(n1)COC,1.0052,76.83,-0.2335,0.0023,0.2358,0.146749,32.091,-439.111341,-439.102098,-439.101154,-439.146475,9
32876,COCc1[nH]cc(n1)N,2.4743,76.82,-0.1779,0.0425,0.2204,0.148509,33.292,-435.291893,-435.282556,-435.281612,-435.326997,9
32877,COCc1nc(co1)N,0.4665,73.56,-0.2019,0.0043,0.2062,0.136022,31.933,-455.158438,-455.149426,-455.148482,-455.193149,9
32878,COCc1[nH]cc(n1)O,3.1847,72.32,-0.1916,0.0369,0.2285,0.13628,31.964,-455.17287,-455.163881,-455.162937,-455.207994,9
32879,COCc1nc(co1)O,1.6402,69.3,-0.2191,-0.0044,0.2147,0.123698,30.623,-475.037452,-475.028758,-475.027814,-475.071972,9
32880,c1c(c[nH]c1CCO)N,2.7279,80.29,-0.1716,0.051,0.2227,0.160008,35.378,-419.231375,-419.221669,-419.220725,-419.266613,9
32881,c1c(nc([nH]1)CCO)N,2.5773,76.3,-0.182,0.0371,0.219,0.149108,33.826,-435.300612,-435.291333,-435.290389,-435.335623,9
32882,c1c(coc1CCO)N,1.2408,76.3,-0.1898,0.0291,0.2189,0.147823,33.707,-439.102669,-439.093399,-439.092455,-439.137405,9
32883,c1c(nc(o1)CCO)N,1.8096,71.56,-0.1987,0.0163,0.2151,0.136333,32.569,-455.171376,-455.162268,-455.161324,-455.206426,9
32884,[NH3+]CCC1=CC([O-])=CO1,11.4378,79.0,-0.1505,0.0037,0.1542,0.14635,32.352,-439.011991,-439.003532,-439.002588,-439.045607,9
32885,c1c(c[nH]c1CCO)O,1.7451,75.86,-0.1826,0.0458,0.2284,0.147477,34.372,-439.109336,-439.099853,-439.098909,-439.144425,9
32886,c1c(nc([nH]1)CCO)O,1.7578,71.96,-0.1961,0.0299,0.2261,0.1369,32.48,-455.181455,-455.172549,-455.171605,-455.216154,9
32887,c1c(nc(o1)CCO)O,1.4954,67.83,-0.2157,0.005,0.2207,0.124119,31.201,-475.050379,-475.041614,-475.04067,-475.085114,9
32888,CCCc1ccn(c1)C,1.9543,91.51,-0.1966,0.0478,0.2444,0.19443,35.945,-367.25774,-367.247787,-367.246843,-367.293723,9
32889,CCCc1cn(cn1)C,3.6026,87.22,-0.2124,0.0357,0.2481,0.183391,34.531,-383.320884,-383.311212,-383.310268,-383.356423,9
32890,CCNc1ccn(c1)C,1.4983,89.49,-0.1647,0.052,0.2167,0.182976,35.767,-383.296576,-383.286652,-383.285708,-383.332517,9
32891,CCNc1cn(cn1)C,2.9152,84.72,-0.1757,0.0414,0.2171,0.172014,34.297,-399.365029,-399.355492,-399.354548,-399.400043,9
32892,CCOc1ccn(c1)C,1.4235,85.05,-0.1801,0.0474,0.2275,0.170476,34.581,-403.174475,-403.164807,-403.163863,-403.21004,9
32893,CCOc1cn(cn1)C,2.7292,80.86,-0.1905,0.0338,0.2243,0.159414,33.164,-419.242639,-419.233254,-419.23231,-419.277751,9
32894,Cn1ccc(c1)CCO,2.7082,83.78,-0.1995,0.0449,0.2443,0.171087,34.651,-403.178493,-403.168772,-403.167827,-403.214207,9
32895,Cn1cc(nc1)CCO,4.0205,79.48,-0.2162,0.0309,0.2471,0.160078,33.236,-419.242248,-419.232816,-419.231871,-419.277684,9
32896,Cn1ccc(c1)COC,0.9889,84.44,-0.1965,0.0495,0.246,0.170521,34.146,-403.169177,-403.159412,-403.158468,-403.205447,9
32897,Cn1cc(nc1)COC,2.6546,79.9,-0.2127,0.0366,0.2493,0.159398,32.79,-419.231911,-419.222411,-419.221467,-419.267558,9
32898,Cc1ccc([nH]1)CCO,2.2038,84.45,-0.1883,0.0459,0.2342,0.170998,35.201,-403.190122,-403.180343,-403.179398,-403.225728,9
32899,Cc1ccc(o1)CCO,1.4796,80.41,-0.2047,0.0238,0.2286,0.158514,33.799,-423.062992,-423.053537,-423.052593,-423.09815,9
32900,Cc1cnc(o1)CCO,1.0199,75.82,-0.2258,0.0119,0.2377,0.14711,32.597,-439.126001,-439.116659,-439.115714,-439.161845,9
32901,Cc1ncc(o1)CCO,2.1194,75.8,-0.227,0.0099,0.2369,0.147221,32.559,-439.125947,-439.116658,-439.115714,-439.161051,9
32902,CCCc1ccc([nH]1)C,1.8402,92.17,-0.1849,0.0486,0.2335,0.194411,36.481,-367.269634,-367.25964,-367.258696,-367.305411,9
32903,CCCc1ccc(o1)C,0.1371,88.09,-0.2012,0.0269,0.2281,0.181949,35.059,-387.14286,-387.133202,-387.132258,-387.178158,9
32904,CCCc1ccc([nH]1)N,1.3664,88.11,-0.1767,0.0549,0.2316,0.183546,36.175,-383.313847,-383.303976,-383.303032,-383.349412,9
32905,CCCc1ccc(o1)N,1.4558,84.77,-0.1764,0.0413,0.2178,0.171045,34.963,-403.188601,-403.179081,-403.178137,-403.223574,9
32906,CCCc1ccc([nH]1)O,0.8187,83.67,-0.1739,0.061,0.2349,0.170933,35.5,-403.192499,-403.182871,-403.181927,-403.227574,9
32907,CCCc1cnc(o1)C,1.8531,83.41,-0.2232,0.0131,0.2363,0.170711,33.803,-403.206002,-403.196528,-403.195584,-403.24118,9
32908,CCCc1cnc(o1)N,2.0858,79.92,-0.1987,0.0319,0.2306,0.160146,33.542,-419.256709,-419.247556,-419.246612,-419.291223,9
32909,CCCc1cnc([nH]1)O,2.333,78.96,-0.1956,0.0506,0.2462,0.160305,33.619,-419.262058,-419.252928,-419.251984,-419.296609,9
32910,CCCc1cnc(o1)O,0.8098,75.3,-0.2152,0.0264,0.2415,0.148021,32.016,-439.134429,-439.125643,-439.124698,-439.168704,9
32911,CCCc1ncc(o1)C,1.8115,83.46,-0.2231,0.0132,0.2363,0.170742,33.791,-403.205862,-403.196393,-403.195449,-403.241206,9
32912,CCCc1ncc(o1)N,2.6622,80.32,-0.1953,0.0255,0.2208,0.15977,33.703,-419.250775,-419.24144,-419.240496,-419.285781,9
32913,CCCc1[nH]c(cn1)O,2.5852,79.33,-0.1927,0.0465,0.2392,0.159744,34.051,-419.25302,-419.243642,-419.242697,-419.288173,9
32914,CCNc1ccc([nH]1)C,1.3927,89.0,-0.1771,0.0534,0.2305,0.183132,35.908,-383.309307,-383.299447,-383.298503,-383.344976,9
32915,CCNc1ccc(o1)C,1.1996,86.12,-0.1721,0.0418,0.2139,0.170566,34.75,-403.184093,-403.174479,-403.173534,-403.219561,9
32916,CCNc1ccc([nH]1)N,0.5708,84.84,-0.1708,0.0604,0.2313,0.172252,35.63,-399.353276,-399.343542,-399.342597,-399.388737,9
32917,CCNc1ccc(o1)N,2.0274,81.95,-0.1736,0.0407,0.2143,0.159598,34.446,-419.228749,-419.219274,-419.218329,-419.263976,9
32918,CCNc1ccc([nH]1)O,0.2474,80.31,-0.1701,0.0641,0.2342,0.159612,34.94,-419.231733,-419.22224,-419.221296,-419.266748,9
32919,CCNc1cnc(o1)C,2.6965,81.59,-0.1906,0.0259,0.2165,0.159253,33.503,-419.24675,-419.237306,-419.236362,-419.282208,9
32920,CCNc1cnc(o1)N,2.6929,76.84,-0.2003,0.0306,0.2308,0.148666,33.064,-435.296711,-435.287679,-435.286735,-435.331194,9
32921,CCNc1cnc([nH]1)O,2.1289,75.76,-0.1885,0.0541,0.2426,0.148918,33.106,-435.300979,-435.291943,-435.290999,-435.335663,9
32922,CCNc1cnc(o1)O,1.8024,72.87,-0.1913,0.0373,0.2286,0.136604,31.698,-455.173837,-455.165116,-455.164172,-455.208163,9
32923,CCNc1ncc(o1)C,1.8522,81.63,-0.1907,0.0361,0.2268,0.159498,33.566,-419.253929,-419.24457,-419.243626,-419.288714,9
32924,CCNc1ncc(o1)N,2.8885,77.43,-0.1926,0.0347,0.2272,0.148482,33.306,-435.298199,-435.288974,-435.28803,-435.332858,9
32925,CCNc1[nH]c(cn1)O,2.2747,76.37,-0.1742,0.0601,0.2343,0.148477,33.656,-435.296097,-435.286785,-435.285841,-435.331031,9
32926,CCOc1ccc([nH]1)C,1.1288,84.44,-0.1709,0.0628,0.2337,0.17062,35.12,-403.187061,-403.177477,-403.176533,-403.221919,9
32927,CCOc1ccc(o1)C,1.2231,81.23,-0.1906,0.0338,0.2245,0.157864,33.62,-423.060798,-423.051347,-423.050403,-423.096549,9
32928,CCOc1ccc([nH]1)N,1.367,80.1,-0.1785,0.0575,0.2359,0.159435,34.714,-419.228916,-419.219363,-419.218418,-419.264297,9
32929,CCOc1ccc(o1)N,2.2332,77.14,-0.1848,0.0393,0.2242,0.146808,33.434,-439.105432,-439.096059,-439.095114,-439.14171,9
32930,CCOc1ccc([nH]1)O,1.4102,75.71,-0.1744,0.0643,0.2387,0.146842,34.051,-439.107206,-439.097929,-439.096984,-439.141926,9
32931,CCOc1cnc([nH]1)C,3.566,79.82,-0.2045,0.0384,0.2429,0.159087,33.626,-419.245869,-419.236459,-419.235515,-419.281347,9
32932,CCOc1cnc(o1)C,2.7083,76.75,-0.2133,0.0172,0.2306,0.146552,32.378,-439.122413,-439.113155,-439.112211,-439.157853,9
32933,CCOc1cnc(o1)N,2.2236,73.02,-0.1954,0.0352,0.2306,0.136028,32.049,-455.172531,-455.16361,-455.162666,-455.207274,9
32934,CCOc1cnc([nH]1)O,2.5331,71.82,-0.1954,0.055,0.2504,0.135993,32.243,-455.17651,-455.167571,-455.166627,-455.21131,9
32935,CCOc1cnc(o1)O,1.6148,68.51,-0.2099,0.0309,0.2408,0.123852,30.605,-475.050319,-475.041765,-475.040821,-475.084668,9
32936,CCOc1[nH]c(cn1)C,2.3113,80.57,-0.1911,0.0534,0.2445,0.159436,33.719,-419.257237,-419.24783,-419.246886,-419.291996,9
32937,CCOc1ncc(o1)C,0.2619,76.75,-0.2096,0.03,0.2396,0.147157,32.16,-439.130197,-439.121135,-439.120191,-439.164648,9
32938,CCOc1[nH]c(cn1)N,1.8168,76.21,-0.1847,0.058,0.2428,0.14849,33.433,-435.300406,-435.29107,-435.290126,-435.335167,9
32939,CCOc1ncc(o1)N,1.2917,72.63,-0.2124,0.028,0.2404,0.136143,31.888,-455.174742,-455.16582,-455.164876,-455.209002,9
32940,CCOc1[nH]c(cn1)O,1.3438,71.81,-0.1814,0.0645,0.2458,0.13583,32.762,-455.177358,-455.168234,-455.16729,-455.211755,9
32941,C[NH2+]CC1=CC=C([O-])O1,3.157,81.38,-0.2268,-0.0721,0.1548,0.144168,35.707,-439.113026,-439.102159,-439.101215,-439.153294,9
32942,C[NH2+]CC1=CN=C([O-])O1,4.2906,77.36,-0.243,-0.0938,0.1492,0.133112,34.208,-455.168349,-455.157915,-455.15697,-455.206995,9
32943,Cc1cnc(o1)CNC,2.4113,78.91,-0.2217,0.0062,0.2278,0.159808,32.929,-419.238596,-419.229305,-419.22836,-419.273899,9
32944,CNCc1ncc(o1)N,3.4111,75.89,-0.1991,0.0181,0.2172,0.148763,32.889,-435.283782,-435.274598,-435.273654,-435.318871,9
32945,Cc1ccc([nH]1)COC,1.7759,85.85,-0.1892,0.0415,0.2307,0.170744,34.526,-403.182266,-403.172609,-403.171665,-403.217606,9
32946,Cc1ccc(o1)COC,0.8626,82.2,-0.2107,0.0153,0.226,0.158037,33.229,-423.051905,-423.042489,-423.041544,-423.087118,9
32947,COCc1ccc([nH]1)N,1.0462,82.1,-0.1773,0.0468,0.2241,0.159796,34.328,-419.226234,-419.216677,-419.215733,-419.261429,9
32948,COCc1ccc(o1)N,0.7197,79.33,-0.1841,0.0285,0.2127,0.147185,33.125,-439.098727,-439.089496,-439.088552,-439.133473,9
32949,COCc1ccc([nH]1)O,0.5356,77.76,-0.1795,0.0492,0.2287,0.14731,33.482,-439.105211,-439.095967,-439.095023,-439.139845,9
32950,Cc1[nH]c(cn1)COC,3.6257,81.03,-0.2094,0.0301,0.2395,0.159437,33.213,-419.243943,-419.234464,-419.233519,-419.279347,9
32951,Cc1ncc(o1)COC,2.0421,77.3,-0.2338,0.0026,0.2364,0.14678,31.98,-439.114509,-439.105269,-439.104325,-439.149623,9
32952,COCc1cnc(o1)N,1.6469,74.16,-0.2071,0.0195,0.2266,0.136236,31.722,-455.166218,-455.157325,-455.156381,-455.200589,9
32953,COCc1cnc([nH]1)O,0.9596,71.45,-0.2064,0.035,0.2414,0.136826,31.607,-455.174714,-455.165969,-455.165025,-455.208921,9
32954,Cc1cnc([nH]1)COC,3.2218,80.49,-0.2047,0.0372,0.242,0.159551,33.193,-419.2441,-419.234655,-419.233711,-419.279357,9
32955,Cc1cnc(o1)COC,1.5641,76.07,-0.2337,-0.0016,0.2321,0.147057,31.947,-439.113846,-439.104668,-439.103724,-439.149153,9
32956,COCc1[nH]c(cn1)N,2.6825,76.65,-0.1919,0.042,0.2339,0.148616,32.94,-435.287252,-435.277912,-435.276968,-435.322418,9
32957,COCc1ncc(o1)N,2.5937,73.24,-0.2036,0.0099,0.2135,0.136131,31.867,-455.159698,-455.150708,-455.149764,-455.194425,9
32958,COCc1[nH]c(cn1)O,2.0916,72.63,-0.1946,0.0409,0.2355,0.136026,32.137,-455.164987,-455.155935,-455.154991,-455.199623,9
32959,c1cc([nH]c1CCO)N,1.7588,80.42,-0.1794,0.0526,0.232,0.160176,34.89,-419.234333,-419.224708,-419.223764,-419.26957,9
32960,c1cc(oc1CCO)N,1.6779,77.13,-0.1797,0.0384,0.218,0.147645,33.687,-439.108944,-439.099651,-439.098707,-439.143721,9
32961,c1c(oc(n1)CCO)N,2.068,72.58,-0.1974,0.0248,0.2221,0.136149,32.512,-455.17093,-455.161712,-455.160768,-455.20636,9
32962,c1c(oc(n1)N)CCO,2.0321,72.34,-0.202,0.0288,0.2308,0.136694,32.276,-455.17687,-455.16792,-455.166976,-455.211274,9
32963,[NH3+]CCC1=CC=C([O-])O1,5.0265,82.18,-0.1664,-0.0032,0.1632,0.146669,34.707,-439.098074,-439.088521,-439.087576,-439.133096,9
32964,[NH3+]CCC1=NC=C([O-])O1,5.5929,77.65,-0.1838,-0.0091,0.1746,0.135378,33.15,-455.157264,-455.148084,-455.14714,-455.191835,9
32965,c1cc([nH]c1CCO)O,1.788,75.98,-0.1772,0.058,0.2352,0.147544,34.209,-439.112971,-439.103578,-439.102634,-439.147784,9
32966,c1c([nH]c(n1)O)CCO,2.4794,71.38,-0.1991,0.0474,0.2465,0.136861,32.343,-455.1823,-455.173388,-455.172444,-455.216656,9
32967,c1c(oc(n1)O)CCO,1.2632,67.72,-0.2188,0.0229,0.2418,0.124531,30.767,-475.054401,-475.045801,-475.044857,-475.08859,9
32968,c1c([nH]c(n1)CCO)O,1.9885,71.79,-0.1969,0.0408,0.2378,0.136487,32.716,-455.173925,-455.164826,-455.163882,-455.208816,9
32969,CCCc1cccn1C,2.001,90.39,-0.1908,0.0481,0.2388,0.194577,35.789,-367.258067,-367.24819,-367.247246,-367.294201,9
32970,CCCc1cncn1C,4.0104,85.64,-0.2103,0.0354,0.2457,0.183626,34.344,-383.318599,-383.309047,-383.308103,-383.353782,9
32971,CCCc1nccn1C,3.6435,85.75,-0.2101,0.0351,0.2452,0.183483,34.463,-383.320336,-383.310743,-383.309798,-383.35565,9
32972,CCNc1cccn1C,1.5987,87.36,-0.1852,0.0513,0.2365,0.183468,35.183,-383.299583,-383.28996,-383.289015,-383.334781,9
32973,CCOc1cccn1C,2.1023,82.97,-0.1906,0.0491,0.2396,0.170706,34.279,-403.17521,-403.165738,-403.164794,-403.210433,9
32974,CCOc1cncn1C,3.9412,78.3,-0.2098,0.036,0.2458,0.159486,32.874,-419.234177,-419.2248,-419.223856,-419.270013,9
32975,CCOc1nccn1C,2.4848,79.14,-0.1958,0.0493,0.2452,0.159536,33.103,-419.247622,-419.238157,-419.237213,-419.28324,9
32976,Cn1cccc1CCO,0.9079,82.82,-0.1955,0.0428,0.2383,0.171354,34.469,-403.179203,-403.16962,-403.168676,-403.214659,9
32977,Cn1ccnc1CCO,2.507,78.27,-0.2143,0.03,0.2443,0.160131,33.158,-419.241419,-419.232025,-419.231081,-419.276945,9
32978,Cn1cncc1CCO,2.6301,78.13,-0.2149,0.0305,0.2454,0.160241,33.067,-419.239539,-419.230196,-419.229251,-419.274683,9
32979,Cn1cccc1COC,2.9586,83.67,-0.1919,0.0498,0.2417,0.170493,34.041,-403.167309,-403.157576,-403.156631,-403.203341,9
32980,Cn1cncc1COC,4.1159,79.61,-0.219,0.0245,0.2435,0.159918,32.501,-419.23166,-419.2224,-419.221456,-419.266392,9
32981,Cn1ccnc1COC,2.7059,78.25,-0.219,0.0206,0.2395,0.160205,32.521,-419.233325,-419.224189,-419.223245,-419.267774,9
32982,CCCc1ccccc1,0.3199,93.33,-0.2358,0.0047,0.2405,0.184655,32.906,-350.035189,-350.026481,-350.025537,-350.069462,9
32983,CCCc1ccncc1,2.655,88.61,-0.248,-0.0175,0.2306,0.17321,31.751,-366.083708,-366.07514,-366.074195,-366.117927,9
32984,CCCc1cccnc1,2.3483,88.87,-0.2471,-0.0191,0.228,0.173141,31.79,-366.08301,-366.074442,-366.073498,-366.117265,9
32985,CCCc1cnccn1,0.6746,85.3,-0.2427,-0.0461,0.1966,0.161154,30.91,-382.130167,-382.121701,-382.120757,-382.164411,9
32986,CCCc1cncnc1,2.8092,84.03,-0.2468,-0.0369,0.21,0.161448,30.846,-382.133539,-382.125048,-382.124103,-382.16775,9
32987,CCCc1ccccn1,1.6714,89.31,-0.2468,-0.0194,0.2274,0.173018,31.862,-366.085726,-366.077154,-366.076209,-366.120007,9
32988,CCCc1ncccn1,1.5322,84.73,-0.2439,-0.0353,0.2086,0.161304,30.905,-382.13763,-382.129146,-382.128201,-382.171999,9
32989,CCCc1cnccn1,0.675,85.3,-0.2427,-0.0461,0.1966,0.161155,30.91,-382.130166,-382.1217,-382.120756,-382.164408,9
32990,CCCc1ccncn1,2.37,84.3,-0.2474,-0.0354,0.212,0.161401,30.846,-382.137226,-382.128749,-382.127805,-382.171525,9
32991,CCCc1ncncn1,0.9747,79.55,-0.2654,-0.0467,0.2187,0.149751,29.903,-398.191842,-398.183441,-398.182496,-398.226221,9
32992,CCNc1ccccc1,1.8688,92.55,-0.1898,0.0114,0.2013,0.173234,32.89,-366.081558,-366.072963,-366.072019,-366.11508,9
32993,CCNc1cccnc1,3.4841,88.43,-0.2018,-0.0107,0.1911,0.161699,31.776,-382.128807,-382.120347,-382.119402,-382.162289,9
32994,CCNc1cnccn1,2.6043,85.16,-0.2108,-0.0317,0.1791,0.149769,30.884,-398.183833,-398.175374,-398.17443,-398.217771,9
32995,CCNc1cncnc1,4.3496,83.8,-0.215,-0.029,0.186,0.149936,30.819,-398.179471,-398.171087,-398.170143,-398.213,9
32996,CCNc1ccccn1,1.9702,88.82,-0.1994,-0.0071,0.1923,0.1617,31.781,-382.139517,-382.131003,-382.130059,-382.173297,9
32997,CCNc1ncccn1,0.452,84.54,-0.213,-0.0236,0.1894,0.150113,30.717,-398.198253,-398.189804,-398.188859,-398.232725,9
32998,CCNc1cnccn1,2.6039,85.16,-0.2108,-0.0317,0.1791,0.14977,30.884,-398.183832,-398.175374,-398.17443,-398.217769,9
32999,CCNc1ccncn1,4.2489,83.48,-0.2229,-0.0148,0.2081,0.150162,30.758,-398.195413,-398.186873,-398.185928,-398.230001,9
33000,CCNc1ncncn1,2.8416,78.31,-0.2406,-0.0331,0.2075,0.139117,29.424,-414.257069,-414.248915,-414.247971,-414.290856,9
33001,CCOc1ccccc1,1.2966,87.35,-0.2141,0.0046,0.2187,0.160843,31.428,-385.958759,-385.950484,-385.949539,-385.992049,9
33002,CCOc1ccncc1,3.3838,82.54,-0.2427,-0.0056,0.2372,0.149491,30.214,-402.009222,-402.001111,-402.000167,-402.042414,9
33003,CCOc1cccnc1,2.0473,83.12,-0.2284,-0.0182,0.2101,0.149315,30.305,-402.005327,-401.997194,-401.99625,-402.038565,9
33004,CCOc1cnccn1,1.7792,79.5,-0.2394,-0.0405,0.1989,0.137485,29.329,-418.061982,-418.053953,-418.053009,-418.095236,9
33005,CCOc1cncnc1,3.4755,78.44,-0.2441,-0.0372,0.2069,0.137595,29.333,-418.054682,-418.046642,-418.045698,-418.087921,9
33006,CCOc1ccccn1,0.4893,83.37,-0.2265,-0.0153,0.2111,0.1494,30.275,-402.018698,-402.010568,-402.009623,-402.05195,9
33007,CCOc1ncccn1,1.7805,78.74,-0.2477,-0.0356,0.2121,0.137764,29.197,-418.071348,-418.063359,-418.062414,-418.104521,9
33008,CCOc1cnccn1,1.7792,79.5,-0.2394,-0.0405,0.1989,0.137485,29.329,-418.061982,-418.053953,-418.053009,-418.095236,9
33009,CCOc1ccncn1,2.2053,78.29,-0.2534,-0.025,0.2284,0.137911,29.187,-418.072077,-418.064067,-418.063123,-418.105321,9
33010,CCOc1ncncn1,2.0349,73.42,-0.2685,-0.0459,0.2226,0.126344,28.121,-434.127733,-434.119852,-434.118908,-434.160909,9
33011,CNCc1ncccn1,2.7516,79.74,-0.2164,-0.0409,0.1755,0.150259,30.104,-398.171788,-398.163532,-398.162587,-398.205649,9
33012,CNCc1ncncn1,0.4465,74.56,-0.2268,-0.0524,0.1744,0.138558,29.176,-414.225659,-414.217464,-414.21652,-414.259529,9
33013,COCc1ccccc1,1.2319,86.55,-0.235,0.0035,0.2385,0.160681,31.164,-385.946419,-385.937893,-385.936948,-385.981305,9
33014,COCc1ccncc1,3.4465,81.79,-0.2476,-0.0176,0.23,0.149146,30.059,-401.994812,-401.986436,-401.985492,-402.029185,9
33015,COCc1cccnc1,2.5022,82.05,-0.2479,-0.0181,0.2297,0.149226,30.04,-401.993999,-401.985642,-401.984698,-402.028297,9
33016,COCc1cnccn1,1.5784,78.35,-0.2431,-0.0459,0.1973,0.137184,29.231,-418.040948,-418.03269,-418.031746,-418.075001,9
33017,COCc1cncnc1,3.5786,77.25,-0.2466,-0.0364,0.2102,0.137482,29.116,-418.043686,-418.035383,-418.034439,-418.078382,9
33018,COCc1ccccn1,0.9393,82.3,-0.2476,-0.0191,0.2285,0.149089,30.16,-401.997626,-401.989272,-401.988328,-402.031656,9
33019,COCc1ncccn1,1.4461,77.88,-0.2477,-0.0388,0.2089,0.13734,29.122,-418.044038,-418.035761,-418.034816,-418.078806,9
33020,COCc1cnccn1,1.5784,78.35,-0.2431,-0.0459,0.1973,0.137184,29.231,-418.040948,-418.03269,-418.031746,-418.075,9
33021,COCc1ccncn1,2.6974,77.24,-0.2492,-0.0355,0.2137,0.137417,29.165,-418.048872,-418.040631,-418.039687,-418.082761,9
33022,COCc1ncncn1,1.5977,72.82,-0.2642,-0.0497,0.2145,0.125397,28.272,-434.098074,-434.089885,-434.088941,-434.132151,9
33023,c1ccc(cc1)CCO,1.3416,85.58,-0.2398,0.0022,0.242,0.161264,31.618,-385.95551,-385.947041,-385.946097,-385.989506,9
33024,c1cnccc1CCO,2.3173,80.92,-0.2507,-0.021,0.2297,0.149774,30.474,-402.003694,-401.995357,-401.994413,-402.03767,9
33025,c1cc(cnc1)CCO,2.3797,81.18,-0.2498,-0.0218,0.2281,0.149719,30.518,-402.003166,-401.99482,-401.993876,-402.037142,9
33026,c1cnc(cn1)CCO,1.3934,77.89,-0.2461,-0.0507,0.1954,0.137927,29.573,-418.050501,-418.042341,-418.041396,-418.084328,9
33027,c1c(cncn1)CCO,2.4736,76.41,-0.2495,-0.0396,0.2099,0.138022,29.557,-418.05349,-418.04524,-418.044296,-418.087408,9
33028,c1ccnc(c1)CCO,1.9407,81.76,-0.2467,-0.024,0.2227,0.149842,30.51,-402.006486,-401.998228,-401.997284,-402.040318,9
33029,c1cnc(nc1)CCO,2.6534,76.95,-0.2468,-0.0382,0.2086,0.137803,29.665,-418.057155,-418.048861,-418.047917,-418.091514,9
33030,c1cnc(cn1)CCO,1.3934,77.89,-0.2461,-0.0507,0.1954,0.137927,29.573,-418.050501,-418.042341,-418.041396,-418.084328,9
33031,c1cncnc1CCO,1.3207,76.94,-0.2506,-0.0404,0.2102,0.13818,29.507,-418.057519,-418.049351,-418.048407,-418.091385,9
33032,c1ncnc(n1)CCO,1.4192,71.81,-0.2683,-0.0499,0.2184,0.126207,28.673,-434.110991,-434.102768,-434.101824,-434.145428,9
33033,CCCC1=CNC(=N)O1,3.4562,80.98,-0.1868,0.0346,0.2214,0.159214,33.961,-419.244383,-419.234997,-419.234053,-419.279396,9
33034,CCCc1c[nH]c(=O)[nH]1,4.0549,79.15,-0.188,0.044,0.232,0.160135,33.948,-419.279526,-419.270252,-419.269307,-419.314203,9
33035,CCCc1c[nH]c(=O)o1,4.6427,75.57,-0.2108,0.0279,0.2387,0.147719,32.42,-439.153588,-439.144648,-439.143703,-439.18801,9
33036,CCCC1=COC(=N)N1,3.8529,80.28,-0.1881,0.0346,0.2227,0.159312,33.948,-419.242193,-419.232865,-419.231921,-419.277051,9
33037,CCCC1=COC(=N)O1,3.8601,76.39,-0.216,0.0211,0.2372,0.147287,32.015,-439.115113,-439.106341,-439.105396,-439.14939,9
33038,CCCc1coc(=O)[nH]1,5.3129,74.82,-0.2123,0.0278,0.2401,0.147789,32.383,-439.151121,-439.142197,-439.141253,-439.185553,9
33039,CCCc1coc(=O)o1,4.9383,71.24,-0.2393,0.0133,0.2526,0.135456,30.756,-459.024059,-459.015505,-459.014561,-459.058217,9
33040,CCNC1=CNC(=N)O1,4.185,78.39,-0.1742,0.0479,0.2221,0.147971,33.547,-435.283464,-435.274278,-435.273333,-435.318116,9
33041,CCNc1c[nH]c(=O)o1,5.2192,73.2,-0.188,0.0446,0.2326,0.136108,32.328,-455.193684,-455.184666,-455.183722,-455.228353,9
33042,CCNC1=COC(=N)O1,4.5779,74.03,-0.1968,0.0394,0.2362,0.135893,31.762,-455.155496,-455.146778,-455.145834,-455.189795,9
33043,CCNc1coc(=O)[nH]1,5.8043,71.17,-0.2006,0.0361,0.2367,0.13652,31.908,-455.189879,-455.181152,-455.180208,-455.224189,9
33044,CCNc1coc(=O)o1,5.7825,68.95,-0.2123,0.0319,0.2442,0.124035,30.518,-475.064622,-475.056116,-475.055172,-475.098832,9
33045,CCOC1=CNC(=N)O1,3.1484,73.93,-0.1851,0.0427,0.2278,0.135121,32.536,-455.160275,-455.151163,-455.150219,-455.195198,9
33046,CCOc1c[nH]c(=O)[nH]1,3.9544,71.99,-0.1892,0.0484,0.2375,0.135732,32.641,-455.19347,-455.184346,-455.183402,-455.228379,9
33047,CCOc1c[nH]c(=O)o1,4.0855,68.73,-0.2045,0.0375,0.242,0.123467,31.137,-475.070043,-475.061248,-475.060304,-475.104708,9
33048,CCOC1=COC(=N)N1,3.5198,72.64,-0.1925,0.0383,0.2308,0.135436,32.226,-455.155056,-455.146236,-455.145292,-455.189517,9
33049,CCOC1=COC(=N)O1,3.4726,69.69,-0.2117,0.0319,0.2437,0.123203,30.608,-475.031006,-475.022477,-475.021533,-475.065254,9
33050,CCOc1coc(=O)[nH]1,5.2951,67.95,-0.2135,0.0321,0.2455,0.123406,31.023,-475.064377,-475.055632,-475.054688,-475.099097,9
33051,CCOc1coc(=O)o1,4.777,64.64,-0.2321,0.0238,0.2558,0.111306,29.374,-494.939851,-494.931515,-494.930571,-494.97414,9
33052,COCC1=CNC(=N)O1,3.5259,73.91,-0.1879,0.0351,0.223,0.135168,32.23,-455.152542,-455.143296,-455.142351,-455.18772,9
33053,COCc1c[nH]c(=O)[nH]1,4.2866,72.13,-0.1888,0.0449,0.2337,0.136,32.246,-455.188338,-455.179147,-455.178203,-455.223415,9
33054,COCc1c[nH]c(=O)o1,4.5182,68.39,-0.2119,0.0281,0.2399,0.123668,30.69,-475.061872,-475.053065,-475.052121,-475.096466,9
33055,COCC1=COC(=N)N1,4.3553,74.02,-0.1939,0.0212,0.2151,0.135817,31.795,-455.152611,-455.143792,-455.142847,-455.186847,9
33056,COCC1=COC(=N)O1,3.9354,69.32,-0.2176,0.0214,0.239,0.123194,30.316,-475.022753,-475.014108,-475.013164,-475.057156,9
33057,COCc1coc(=O)[nH]1,5.8632,67.92,-0.2136,0.0285,0.2421,0.123596,30.729,-475.059314,-475.050469,-475.049524,-475.094015,9
33058,COCc1coc(=O)o1,5.2536,64.17,-0.2409,0.0134,0.2544,0.111366,29.059,-494.931604,-494.923179,-494.922235,-494.965881,9
33059,OCCC1=CNC(=N)O1,2.4104,73.44,-0.1913,0.0283,0.2197,0.135946,32.632,-455.164507,-455.155421,-455.154476,-455.199202,9
33060,c1c([nH]c(=O)[nH]1)CCO,3.504,71.56,-0.1911,0.0402,0.2313,0.136687,32.654,-455.199545,-455.190491,-455.189547,-455.234061,9
33061,c1c(oc(=O)[nH]1)CCO,3.6492,68.08,-0.2151,0.0216,0.2367,0.124407,31.109,-475.07367,-475.064994,-475.06405,-475.107899,9
33062,OCCC1=COC(=N)N1,3.2702,72.72,-0.1914,0.0305,0.2219,0.135887,32.63,-455.161963,-455.152887,-455.151943,-455.196587,9
33063,OCCC1=COC(=N)O1,2.7327,68.92,-0.2203,0.0148,0.2351,0.123928,30.734,-475.03491,-475.026383,-475.025438,-475.069034,9
33064,c1c([nH]c(=O)o1)CCO,4.7569,67.33,-0.2156,0.0236,0.2392,0.124286,31.112,-475.070843,-475.062121,-475.061177,-475.10517,9
33065,c1c(oc(=O)o1)CCO,3.7722,63.85,-0.243,0.0068,0.2498,0.112082,29.479,-494.943631,-494.93532,-494.934376,-494.977635,9
33066,Cc1cc(c[nH]1)CCO,2.6907,83.87,-0.1928,0.048,0.2408,0.171005,35.305,-403.188445,-403.178646,-403.177702,-403.223955,9
33067,Cc1cc(co1)CCO,1.5826,79.59,-0.21,0.0244,0.2344,0.158558,33.832,-423.058978,-423.049493,-423.048549,-423.094215,9
33068,Cc1[nH]cc(n1)CCO,3.8246,79.5,-0.2104,0.0338,0.2442,0.159772,33.965,-419.254143,-419.244616,-419.243672,-419.289617,9
33069,Cc1nc(co1)CCO,1.6934,75.22,-0.2304,0.0084,0.2387,0.147334,32.598,-439.125347,-439.116108,-439.115164,-439.16043,9
33070,CCCc1cc([nH]c1)C,1.8821,91.56,-0.1899,0.051,0.2409,0.194363,36.599,-367.267667,-367.257634,-367.25669,-367.303455,9
33071,CCCc1c[nH]c(n1)C,3.2608,87.19,-0.2064,0.0386,0.245,0.18297,35.321,-383.332853,-383.323043,-383.322099,-383.368547,9
33072,CCCc1cc([nH]c1)N,1.6178,87.37,-0.1799,0.0575,0.2374,0.183501,36.32,-383.312032,-383.302139,-383.301195,-383.347526,9
33073,CCCc1cc([nH]c1)O,0.9903,82.74,-0.1786,0.0651,0.2437,0.170862,35.671,-403.190816,-403.181149,-403.180204,-403.225851,9
33074,CCCc1c[nH]c(n1)O,1.9341,78.61,-0.1983,0.0546,0.2529,0.160136,33.825,-419.263164,-419.25402,-419.253075,-419.297647,9
33075,CCCc1cc(oc1)C,0.6491,87.18,-0.207,0.0276,0.2346,0.182001,35.099,-387.138519,-387.128836,-387.127891,-387.173868,9
33076,CCCc1coc(n1)C,0.9357,82.8,-0.2269,0.0134,0.2403,0.170613,33.917,-403.204605,-403.195105,-403.194161,-403.239853,9
33077,CCCc1cc(oc1)N,1.4968,83.6,-0.1811,0.0434,0.2245,0.171068,35.094,-403.184874,-403.175338,-403.174394,-403.219821,9
33078,CCCc1coc(n1)N,1.545,79.15,-0.2025,0.0341,0.2366,0.160051,33.712,-419.255897,-419.246746,-419.245801,-419.29036,9
33079,CCCc1coc(n1)O,2.505,73.95,-0.2196,0.0283,0.2479,0.147404,32.477,-439.129585,-439.120634,-439.11969,-439.16412,9
33080,CCNc1cc([nH]c1)C,1.3758,88.98,-0.1655,0.0568,0.2223,0.182794,36.552,-383.307884,-383.297882,-383.296938,-383.343169,9
33081,CCNc1c[nH]c(n1)C,2.5896,84.79,-0.1724,0.0437,0.2161,0.171462,35.181,-399.376646,-399.36685,-399.365906,-399.412323,9
33082,CCNc1cc([nH]c1)N,1.6019,84.78,-0.1605,0.063,0.2235,0.171976,36.262,-399.352352,-399.342523,-399.341579,-399.387231,9
33083,CCNc1cc([nH]c1)O,0.7956,79.92,-0.1612,0.0716,0.2328,0.159206,35.696,-419.231292,-419.22158,-419.220635,-419.265928,9
33084,CCNc1c[nH]c(n1)O,1.4118,75.86,-0.1699,0.066,0.236,0.148626,33.767,-435.306821,-435.297696,-435.296752,-435.340909,9
33085,CCNc1cc(oc1)C,1.4644,84.68,-0.1828,0.0352,0.218,0.170521,34.928,-403.179683,-403.170094,-403.16915,-403.214548,9
33086,CCNc1coc(n1)C,1.1216,80.44,-0.1905,0.0204,0.2109,0.159197,33.721,-419.248897,-419.239476,-419.238532,-419.28382,9
33087,CCNc1cc(oc1)N,1.132,80.89,-0.1682,0.0539,0.2222,0.159621,34.948,-419.226505,-419.217067,-419.216123,-419.260921,9
33088,CCNc1coc(n1)N,0.3955,76.52,-0.1781,0.045,0.2231,0.148673,33.545,-435.300522,-435.291458,-435.290514,-435.334564,9
33089,CCNc1coc(n1)O,2.1945,71.91,-0.1893,0.039,0.2283,0.13619,32.289,-455.175357,-455.166544,-455.1656,-455.209257,9
33090,CCOc1cc([nH]c1)C,2.2402,84.73,-0.181,0.0523,0.2333,0.17032,35.365,-403.185463,-403.175698,-403.174754,-403.220526,9
33091,CCOc1c[nH]c(n1)C,2.5533,80.61,-0.1858,0.0362,0.2219,0.158902,33.975,-419.25397,-419.244331,-419.243387,-419.290005,9
33092,CCOc1cc([nH]c1)N,1.6612,80.6,-0.1726,0.0586,0.2312,0.159498,35.08,-419.230104,-419.220508,-419.219564,-419.264774,9
33093,CCOc1c[nH]c(n1)N,2.6756,76.66,-0.1734,0.0504,0.2239,0.148278,33.8,-435.302167,-435.292837,-435.291893,-435.336927,9
33094,CCOc1cc([nH]c1)O,0.965,75.8,-0.1734,0.0702,0.2435,0.146747,34.49,-439.108984,-439.099522,-439.098578,-439.143382,9
33095,CCOc1c[nH]c(n1)O,1.3028,71.95,-0.1806,0.0572,0.2378,0.13599,32.609,-455.183348,-455.174356,-455.173412,-455.21786,9
33096,CCOc1cc(oc1)C,0.5851,80.48,-0.1989,0.03,0.2288,0.158069,33.681,-423.056334,-423.047003,-423.046058,-423.090945,9
33097,CCOc1coc(n1)C,0.6666,76.42,-0.2051,0.0112,0.2163,0.146533,32.552,-439.124288,-439.114976,-439.114032,-439.159668,9
33098,CCOc1cc(oc1)N,1.141,76.79,-0.1781,0.0489,0.2271,0.147176,33.699,-439.103226,-439.094045,-439.093101,-439.137407,9
33099,CCOc1coc(n1)N,1.859,72.61,-0.1875,0.0357,0.2231,0.135955,32.426,-455.175652,-455.166676,-455.165732,-455.210253,9
33100,C[NH2+]CC1=COC([O-])=C1,4.4091,75.53,-0.2348,-0.0114,0.2233,0.147606,31.867,-439.117313,-439.108502,-439.107558,-439.15159,9
33101,C[NH2+]CC1=COC([O-])=N1,5.7349,72.03,-0.214,0.0212,0.2352,0.136973,31.255,-455.187047,-455.178421,-455.177477,-455.221046,9
33102,Cc1cc(c[nH]1)COC,1.0059,84.76,-0.1899,0.0527,0.2425,0.170359,34.828,-403.179168,-403.169277,-403.168333,-403.215544,9
33103,Cc1[nH]cc(n1)COC,2.288,80.24,-0.2066,0.0394,0.2459,0.159036,33.535,-419.243818,-419.234185,-419.233241,-419.279639,9
33104,COCc1cc([nH]c1)N,1.301,80.51,-0.1801,0.0591,0.2392,0.159545,34.521,-419.223387,-419.213664,-419.21272,-419.259173,9
33105,COCc1cc([nH]c1)O,0.9739,75.87,-0.1786,0.0675,0.2461,0.146794,33.916,-439.102144,-439.092577,-439.091633,-439.138142,9
33106,COCc1c[nH]c(n1)O,0.9683,71.55,-0.1985,0.0559,0.2545,0.136157,32.051,-455.173877,-455.164894,-455.16395,-455.208508,9
33107,Cc1cc(co1)COC,1.5545,80.5,-0.2073,0.0288,0.2361,0.158017,33.337,-423.04946,-423.039968,-423.039024,-423.084738,9
33108,Cc1nc(co1)COC,0.3174,75.97,-0.2275,0.0136,0.2411,0.146556,32.194,-439.114995,-439.105637,-439.104692,-439.150363,9
33109,COCc1cc(oc1)N,1.9644,76.81,-0.1815,0.0449,0.2263,0.147,33.363,-439.09578,-439.08639,-439.085445,-439.130862,9
33110,COCc1coc(n1)N,1.1512,72.2,-0.203,0.0347,0.2377,0.136019,31.98,-455.166146,-455.157155,-455.15621,-455.200639,9
33111,c1c(c[nH]c1N)CCO,2.2314,79.71,-0.1824,0.0544,0.2368,0.160134,35.033,-419.232819,-419.223155,-419.222211,-419.26806,9
33112,c1c(coc1N)CCO,1.75,76.02,-0.1837,0.04,0.2237,0.14762,33.832,-439.105415,-439.096074,-439.09513,-439.140269,9
33113,c1c(nc(o1)N)CCO,2.939,71.57,-0.2066,0.0288,0.2354,0.136764,32.411,-455.176715,-455.16782,-455.166876,-455.211012,9
33114,[NH3+]CCC1=COC([O-])=C1,5.5912,74.75,-0.2267,-0.002,0.2247,0.14813,32.112,-439.124222,-439.115491,-439.114547,-439.158354,9
33115,[NH3+]CCC1=COC([O-])=N1,6.9972,71.18,-0.2019,0.0319,0.2338,0.137948,31.009,-455.197332,-455.189048,-455.188104,-455.230587,9
33116,c1c(c[nH]c1O)CCO,2.0544,75.13,-0.1814,0.0614,0.2428,0.147488,34.373,-439.111538,-439.102097,-439.101153,-439.146365,9
33117,c1c(nc([nH]1)O)CCO,2.6427,71.0,-0.2027,0.0487,0.2515,0.136901,32.477,-455.18429,-455.175421,-455.174477,-455.218573,9
33118,c1c(nc(o1)O)CCO,2.5521,67.06,-0.2238,0.0203,0.2442,0.124283,31.118,-475.050968,-475.042327,-475.041383,-475.085119,9
33119,Cc1c[nH]cc1CCO,2.4887,82.23,-0.1978,0.0511,0.249,0.171073,35.354,-403.185853,-403.176122,-403.175178,-403.221102,9
33120,Cc1cocc1CCO,1.4659,77.68,-0.216,0.0252,0.2411,0.158703,33.81,-423.054376,-423.044939,-423.043995,-423.089473,9
33121,CCCc1c[nH]cc1C,1.6737,89.75,-0.195,0.054,0.249,0.1945,36.623,-367.264982,-367.255061,-367.254117,-367.300303,9
33122,CCCc1c[nH]cc1N,1.8602,86.34,-0.1746,0.0573,0.2319,0.18359,36.607,-383.308908,-383.299101,-383.298157,-383.343717,9
33123,CCCc1c[nH]cc1O,1.7639,82.24,-0.1855,0.0517,0.2371,0.170881,35.716,-403.186793,-403.177096,-403.176152,-403.221752,9
33124,CCCc1cocc1C,1.0295,85.11,-0.213,0.0283,0.2413,0.182181,35.066,-387.133831,-387.12421,-387.123266,-387.168983,9
33125,CCCc1cocc1N,1.7751,81.87,-0.1931,0.0327,0.2258,0.171408,34.896,-403.177725,-403.168304,-403.167359,-403.212379,9
33126,CCNc1c[nH]cc1C,1.2771,87.45,-0.169,0.0612,0.2302,0.182961,36.522,-383.305992,-383.296084,-383.295139,-383.340985,9
33127,CCNc1c[nH]cc1N,1.1071,83.84,-0.1658,0.0652,0.2311,0.172099,36.284,-399.349942,-399.340062,-399.339118,-399.385019,9
33128,CCNc1c[nH]cc1O,2.8467,79.09,-0.1836,0.0466,0.2302,0.160256,34.403,-419.22741,-419.218166,-419.217221,-419.262152,9
33129,CCNc1cocc1C,1.8854,82.84,-0.1873,0.0369,0.2243,0.170855,34.779,-403.175647,-403.166167,-403.165223,-403.210329,9
33130,CCNc1cocc1N,2.2329,79.44,-0.1809,0.0386,0.2194,0.159665,34.787,-419.216833,-419.207277,-419.206333,-419.251849,9
33131,CCOc1c[nH]cc1C,2.0968,83.34,-0.1854,0.057,0.2424,0.170381,35.44,-403.183773,-403.173989,-403.173045,-403.218815,9
33132,CCOc1c[nH]cc1N,1.4748,79.26,-0.177,0.0551,0.2321,0.159489,35.188,-419.224696,-419.215074,-419.21413,-419.259688,9
33133,CCOc1c[nH]cc1O,2.7269,75.52,-0.1841,0.0566,0.2406,0.14698,34.394,-439.104697,-439.095215,-439.09427,-439.139383,9
33134,CCOc1cocc1C,1.1827,78.8,-0.2044,0.0322,0.2366,0.158348,33.616,-423.052572,-423.043259,-423.042315,-423.087192,9
33135,CCOc1cocc1N,1.9232,75.37,-0.1909,0.0377,0.2286,0.147525,33.514,-439.095617,-439.086476,-439.085531,-439.129877,9
33136,C[NH2+]CC1=COC=C1[O-],3.4604,75.45,-0.1978,0.0257,0.2236,0.149071,31.706,-439.097899,-439.089467,-439.088523,-439.131153,9
33137,Cc1c[nH]cc1COC,0.7257,83.17,-0.195,0.0565,0.2516,0.170558,34.819,-403.176945,-403.167199,-403.166255,-403.212418,9
33138,COCc1c[nH]cc1N,1.2867,80.36,-0.1728,0.0523,0.2251,0.160252,34.528,-419.22375,-419.214434,-419.21349,-419.257873,9
33139,COCc1c[nH]cc1O,1.855,75.65,-0.1876,0.0551,0.2427,0.14698,33.949,-439.098211,-439.08868,-439.087736,-439.133908,9
33140,Cc1cocc1COC,1.9827,78.61,-0.2132,0.0298,0.2431,0.158234,33.282,-423.045147,-423.035733,-423.034788,-423.080241,9
33141,COCc1cocc1N,2.4929,75.26,-0.1954,0.0341,0.2295,0.147483,33.051,-439.088494,-439.079268,-439.078324,-439.123282,9
33142,c1c(c(c[nH]1)N)CCO,1.7187,78.97,-0.1711,0.0551,0.2261,0.160477,35.038,-419.231447,-419.221993,-419.221049,-419.266039,9
33143,c1c(c(co1)N)CCO,2.1188,74.58,-0.1826,0.0334,0.216,0.14833,33.444,-439.100731,-439.091747,-439.090802,-439.134919,9
33144,[NH3+]CCC1=COC=C1[O-],4.5845,74.65,-0.187,0.0352,0.2222,0.149736,31.533,-439.107791,-439.099611,-439.098667,-439.140699,9
33145,c1c(c(c[nH]1)O)CCO,3.1319,75.12,-0.1755,0.0526,0.228,0.148827,33.215,-439.115883,-439.107197,-439.106253,-439.14925,9
33146,Cc1ccn(c1)CCO,1.8399,83.35,-0.1976,0.0474,0.245,0.170887,34.782,-403.180369,-403.17067,-403.169725,-403.215883,9
33147,Cc1cn(cn1)CCO,3.471,78.92,-0.2132,0.0347,0.2479,0.159654,33.434,-419.242919,-419.233435,-419.232491,-419.278301,9
33148,CCCn1ccc(c1)C,1.9603,91.05,-0.1947,0.0506,0.2453,0.194329,36.031,-367.260968,-367.251057,-367.250112,-367.296753,9
33149,CCCn1ccc(c1)N,1.7649,87.58,-0.1708,0.053,0.2238,0.183466,35.958,-383.30426,-383.294519,-383.293575,-383.339611,9
33150,CCCn1ccc(c1)O,1.834,83.01,-0.1825,0.0481,0.2306,0.170877,35.027,-403.182319,-403.172779,-403.171835,-403.217496,9
33151,CCCn1cc(nc1)C,3.7815,86.51,-0.2102,0.0381,0.2483,0.18318,34.651,-383.323722,-383.314051,-383.313106,-383.359294,9
33152,CCCn1cc(nc1)N,3.2836,83.19,-0.1806,0.0398,0.2204,0.172508,34.46,-399.371079,-399.361668,-399.360724,-399.406003,9
33153,CCCn1cc(nc1)O,3.2934,78.64,-0.1953,0.0332,0.2285,0.160296,33.152,-419.252195,-419.243159,-419.242215,-419.286775,9
33154,c1cn(cc1N)CCO,2.6724,79.83,-0.1733,0.0497,0.223,0.159972,34.731,-419.223677,-419.214126,-419.213182,-419.258861,9
33155,c1c(ncn1CCO)N,2.6601,75.57,-0.1833,0.0365,0.2198,0.148999,33.24,-435.290359,-435.281143,-435.280199,-435.325077,9
33156,c1cn(cc1O)CCO,1.8557,75.36,-0.1854,0.0448,0.2302,0.147373,33.794,-439.101727,-439.092367,-439.091423,-439.136795,9
33157,c1c(ncn1CCO)O,2.8982,71.1,-0.1982,0.0298,0.228,0.136755,31.936,-455.171336,-455.162481,-455.161537,-455.205753,9
33158,Cc1cccn1CCO,1.9776,82.45,-0.193,0.0462,0.2392,0.171159,34.573,-403.181106,-403.171612,-403.170668,-403.215967,9
33159,Cc1cncn1CCO,3.8273,77.77,-0.2123,0.0331,0.2455,0.160011,33.177,-419.241406,-419.232097,-419.231153,-419.276227,9
33160,Cc1nccn1CCO,3.5114,77.78,-0.2122,0.0339,0.2461,0.159808,33.319,-419.243534,-419.234183,-419.233239,-419.278511,9
33161,CCCn1cccc1C,2.1484,89.92,-0.1902,0.0486,0.2388,0.194626,35.82,-367.26161,-367.251916,-367.250972,-367.296644,9
33162,CCCn1cccc1N,1.6058,86.04,-0.1823,0.0545,0.2369,0.183555,35.637,-383.306865,-383.29708,-383.296136,-383.342596,9
33163,CCCn1cccc1O,1.273,81.96,-0.178,0.062,0.24,0.171011,34.918,-403.186143,-403.176654,-403.175709,-403.221187,9
33164,CCCn1ccnc1C,3.9162,85.17,-0.2093,0.0365,0.2458,0.1833,34.559,-383.324262,-383.314712,-383.313768,-383.35943,9
33165,CCCn1ccnc1O,2.6216,77.29,-0.1994,0.051,0.2504,0.160398,33.056,-419.2558,-419.246756,-419.245812,-419.290565,9
33166,CCCn1cncc1C,4.2061,85.15,-0.2094,0.036,0.2454,0.183488,34.421,-383.322161,-383.312644,-383.3117,-383.357207,9
33167,CCCn1cncc1O,3.3881,77.53,-0.1974,0.0468,0.2443,0.160001,33.383,-419.244967,-419.235758,-419.234813,-419.279632,9
33168,c1cc(n(c1)CCO)N,3.591,78.8,-0.1808,0.0508,0.2316,0.160444,34.115,-419.227728,-419.21856,-419.217616,-419.261879,9
33169,c1cc(n(c1)CCO)O,2.0224,74.38,-0.183,0.057,0.24,0.147714,33.606,-439.106001,-439.096784,-439.09584,-439.140769,9
33170,c1cn(c(n1)O)CCO,1.8886,69.8,-0.2043,0.0462,0.2506,0.137107,31.739,-455.175253,-455.166504,-455.16556,-455.209638,9
33171,c1c(n(cn1)CCO)O,3.5972,70.06,-0.2025,0.0416,0.2441,0.13662,32.111,-455.164423,-455.155464,-455.15452,-455.198885,9
33172,CCCn1cc[nH]c1=O,3.4088,77.65,-0.189,0.0411,0.2301,0.160162,33.271,-419.273227,-419.26406,-419.263116,-419.308487,9
33173,CCCN1C=COC1=N,3.0103,78.66,-0.1876,0.0312,0.2188,0.159627,33.024,-419.234948,-419.225915,-419.224971,-419.269836,9
33174,CCCn1ccoc1=O,4.6208,73.64,-0.2122,0.0233,0.2355,0.147842,31.654,-439.144241,-439.135431,-439.134487,-439.179185,9
33175,c1cn(c(=O)[nH]1)CCO,2.9799,70.2,-0.1956,0.0307,0.2264,0.137147,31.715,-455.195209,-455.186549,-455.185605,-455.229308,9
33176,OCCN1C=COC1=N,2.9887,71.65,-0.1851,0.0355,0.2206,0.136332,31.608,-455.15679,-455.148116,-455.147171,-455.191206,9
33177,c1coc(=O)n1CCO,4.6681,66.49,-0.2095,0.0284,0.2378,0.124661,30.186,-475.066217,-475.057843,-475.056899,-475.100151,9
33178,CCCN=c1[nH]cco1,3.0733,81.18,-0.1866,0.031,0.2176,0.158974,33.59,-419.22801,-419.218566,-419.217622,-419.264161,9
33179,CCCN=c1occo1,3.0109,77.02,-0.2155,0.0162,0.2316,0.146841,31.768,-439.098573,-439.08963,-439.088686,-439.134597,9
33180,c1coc(=NCCO)[nH]1,5.2312,74.15,-0.1987,0.0217,0.2204,0.13616,31.659,-455.153535,-455.14471,-455.143766,-455.18861,9
33181,c1coc(=NCCO)o1,5.0675,69.69,-0.226,0.0072,0.2332,0.124114,29.837,-475.023191,-475.01488,-475.013936,-475.057744,9
33182,CCCCc1ccc[nH]1,1.8786,90.3,-0.193,0.0492,0.2422,0.195354,35.374,-367.262402,-367.252812,-367.251867,-367.298061,9
33183,CCCCc1ccco1,0.4795,86.42,-0.2113,0.024,0.2354,0.182886,33.915,-387.13289,-387.123599,-387.122654,-387.168191,9
33184,CCCCc1cnc[nH]1,3.8589,85.74,-0.2134,0.0351,0.2485,0.184156,33.914,-383.321916,-383.31255,-383.311606,-383.357457,9
33185,CCCCc1cnco1,2.23,81.95,-0.2344,0.0075,0.2419,0.171738,32.555,-403.193586,-403.184507,-403.183563,-403.228701,9
33186,CCCCc1[nH]ccn1,3.3842,85.89,-0.213,0.0369,0.2499,0.184144,33.982,-383.324199,-383.314838,-383.313894,-383.359895,9
33187,CCCCc1ncco1,1.4179,81.9,-0.2351,0.0092,0.2443,0.171615,32.66,-403.195347,-403.186231,-403.185287,-403.230722,9
33188,CCCNc1ccc[nH]1,1.5574,86.96,-0.1847,0.0542,0.2389,0.184059,34.821,-383.301999,-383.292516,-383.291572,-383.337621,9
33189,CCCNc1ccco1,1.5659,84.33,-0.178,0.0406,0.2186,0.171427,33.771,-403.174424,-403.165144,-403.1642,-403.20978,9
33190,CCCNc1cnco1,3.2711,80.02,-0.1967,0.022,0.2188,0.160217,32.387,-419.234646,-419.225573,-419.224628,-419.269907,9
33191,CCCNc1ncco1,1.8865,79.51,-0.1981,0.0335,0.2316,0.160119,32.64,-419.243903,-419.234783,-419.233839,-419.279206,9
33192,CCCOc1ccc[nH]1,1.3165,82.1,-0.1775,0.064,0.2415,0.171631,34.043,-403.179714,-403.170525,-403.169581,-403.214514,9
33193,CCCOc1ccco1,1.1869,79.65,-0.1911,0.0386,0.2297,0.158727,32.682,-423.051025,-423.041883,-423.040939,-423.086834,9
33194,CCCOc1cnc[nH]1,3.5123,78.57,-0.1977,0.0467,0.2445,0.160227,32.584,-419.239826,-419.230766,-419.229822,-419.27468,9
33195,CCCOc1cnco1,3.0353,75.34,-0.2212,0.0124,0.2336,0.147516,31.209,-439.109952,-439.101026,-439.100082,-439.145605,9
33196,CCCOc1[nH]ccn1,2.2785,78.62,-0.1988,0.0533,0.252,0.160234,32.692,-419.249343,-419.240259,-419.239315,-419.284247,9
33197,CCCOc1ncco1,0.5807,74.75,-0.2198,0.026,0.2458,0.147949,31.119,-439.119527,-439.110764,-439.10982,-439.154183,9
33198,CCNCc1ncco1,1.9766,78.81,-0.227,0.0046,0.2316,0.160278,31.875,-419.229996,-419.221029,-419.220085,-419.265092,9
33199,CCOCc1ccc[nH]1,2.0226,84.01,-0.1962,0.0439,0.2401,0.171528,33.507,-403.18036,-403.171105,-403.170161,-403.215584,9
33200,CCOCc1ccco1,0.9916,80.51,-0.2213,0.0128,0.2341,0.158796,32.191,-423.047044,-423.037989,-423.037045,-423.082338,9
33201,CCOCc1cnc[nH]1,4.5916,79.06,-0.2145,0.0339,0.2484,0.15991,32.302,-419.235272,-419.226053,-419.225109,-419.271316,9
33202,CCOCc1cnco1,2.9013,75.01,-0.2357,0.0064,0.242,0.147357,30.998,-439.1068,-439.097814,-439.09687,-439.142521,9
33203,CCOCc1[nH]ccn1,3.3706,78.82,-0.2129,0.0395,0.2524,0.160111,32.231,-419.242144,-419.233018,-419.232074,-419.277814,9
33204,CCOCc1ncco1,0.9169,74.48,-0.2457,-0.005,0.2406,0.147721,30.918,-439.108379,-439.099554,-439.09861,-439.144019,9
33205,COCCc1ccc[nH]1,1.9361,83.46,-0.1975,0.0456,0.2431,0.171591,33.571,-403.175674,-403.166321,-403.165377,-403.211176,9
33206,COCCc1ccco1,0.9751,79.57,-0.216,0.0199,0.2359,0.159095,32.134,-423.045711,-423.036645,-423.035701,-423.080925,9
33207,COCCc1cnc[nH]1,3.6871,78.97,-0.218,0.0314,0.2494,0.160389,32.113,-419.234815,-419.225695,-419.224751,-419.270175,9
33208,COCCc1cnco1,1.9907,75.15,-0.2392,0.0033,0.2426,0.147868,30.806,-439.106148,-439.097263,-439.096319,-439.141279,9
33209,COCCc1[nH]ccn1,2.7054,79.11,-0.2172,0.0349,0.2521,0.160307,32.195,-419.237378,-419.228232,-419.227288,-419.273326,9
33210,COCCc1ncco1,0.5643,74.79,-0.2388,0.0066,0.2453,0.147561,30.98,-439.108061,-439.099094,-439.098149,-439.143703,9
33211,c1cc([nH]c1)CCCO,2.2967,82.93,-0.1943,0.0478,0.2422,0.171902,34.103,-403.182112,-403.172727,-403.171783,-403.217627,9
33212,c1cc(oc1)CCCO,1.5804,79.03,-0.2129,0.0229,0.2357,0.159385,32.666,-423.052422,-423.043316,-423.042372,-423.087653,9
33213,c1c([nH]cn1)CCCO,4.2163,78.4,-0.2149,0.0339,0.2488,0.160726,32.634,-419.241518,-419.232373,-419.231429,-419.276817,9
33214,c1c(ocn1)CCCO,3.0248,74.58,-0.2361,0.0063,0.2424,0.148205,31.316,-439.113012,-439.104106,-439.103162,-439.148079,9
33215,c1cnc([nH]1)CCCO,2.3018,78.38,-0.2163,0.0333,0.2497,0.16085,32.651,-419.244477,-419.235385,-419.23444,-419.279997,9
33216,c1coc(n1)CCCO,1.5734,74.52,-0.2367,0.0079,0.2445,0.148092,31.42,-439.114807,-439.105871,-439.104927,-439.150079,9
33217,c1cc([nH]c1)NCCO,1.8801,79.65,-0.1876,0.0505,0.2381,0.161115,33.253,-419.22293,-419.21385,-419.212905,-419.258346,9
33218,c1cc(oc1)NCCO,2.3189,77.14,-0.1753,0.0429,0.2182,0.148327,32.204,-439.09711,-439.08828,-439.087336,-439.13176,9
33219,c1c(ocn1)NCCO,4.3339,72.85,-0.1938,0.0244,0.2182,0.137143,30.798,-455.157375,-455.148765,-455.147821,-455.191899,9
33220,c1coc(n1)NCCO,2.501,72.37,-0.1962,0.0353,0.2315,0.137106,30.989,-455.166485,-455.15787,-455.156926,-455.200842,9
33221,c1cc([nH]c1)OCCO,1.3045,75.33,-0.1864,0.0562,0.2427,0.148317,32.488,-439.103235,-439.094388,-439.093444,-439.137842,9
33222,c1cc(oc1)OCCO,1.2648,71.88,-0.2052,0.0259,0.2311,0.135729,30.928,-458.972786,-458.96417,-458.963226,-459.008383,9
33223,c1c([nH]cn1)OCCO,2.7271,71.08,-0.206,0.0394,0.2454,0.137114,30.982,-455.160982,-455.15239,-455.151445,-455.195449,9
33224,c1c(ocn1)OCCO,2.0001,67.64,-0.2308,0.0049,0.2357,0.124508,29.537,-475.031278,-475.022888,-475.021943,-475.066298,9
33225,c1cnc([nH]1)OCCO,2.7606,71.0,-0.207,0.0456,0.2525,0.137121,31.093,-455.170606,-455.161995,-455.161051,-455.205152,9
33226,c1coc(n1)OCCO,1.3488,67.18,-0.2277,0.0186,0.2463,0.124846,29.5,-475.04073,-475.032459,-475.031514,-475.074934,9
33227,CCCCc1cc[nH]c1,1.7856,89.65,-0.1985,0.0517,0.2502,0.195333,35.466,-367.260395,-367.250791,-367.249847,-367.29606,9
33228,CCCCc1c[nH]cn1,3.3169,85.73,-0.2156,0.0367,0.2523,0.184097,34.028,-383.322857,-383.313527,-383.312583,-383.358166,9
33229,CCCCc1ccoc1,0.8701,85.19,-0.2178,0.0243,0.2421,0.182894,33.951,-387.128486,-387.119162,-387.118218,-387.163991,9
33230,CCCCc1cocn1,1.1987,81.26,-0.2382,0.0073,0.2455,0.17169,32.631,-403.192067,-403.182992,-403.182048,-403.227173,9
33231,CCCNc1cc[nH]c1,1.3301,86.87,-0.1696,0.058,0.2276,0.183832,35.413,-383.300429,-383.290892,-383.289948,-383.335418,9
33232,CCCNc1c[nH]cn1,2.6948,82.98,-0.1777,0.0423,0.22,0.172572,33.946,-399.366717,-399.357416,-399.356472,-399.401722,9
33233,CCCNc1ccoc1,1.8502,82.51,-0.1885,0.0321,0.2206,0.171556,33.747,-403.169372,-403.160202,-403.159258,-403.204138,9
33234,CCCNc1cocn1,1.7741,78.6,-0.197,0.0147,0.2117,0.160183,32.516,-419.236471,-419.227437,-419.226493,-419.271339,9
33235,CCCOc1cc[nH]c1,2.2326,82.67,-0.1872,0.0529,0.2401,0.171375,34.194,-403.17791,-403.168612,-403.167668,-403.212696,9
33236,CCCOc1c[nH]cn1,2.4147,79.22,-0.1933,0.0342,0.2275,0.160129,32.693,-419.24394,-419.234858,-419.233914,-419.27894,9
33237,CCCOc1ccoc1,1.1903,78.35,-0.2071,0.0265,0.2336,0.159135,32.473,-423.045852,-423.036931,-423.035987,-423.080407,9
33238,CCCOc1cocn1,0.3479,74.96,-0.2142,0.005,0.2191,0.147673,31.271,-439.111572,-439.102723,-439.101778,-439.146575,9
33239,CCOCc1cc[nH]c1,0.8735,82.85,-0.1981,0.0539,0.252,0.171181,33.8,-403.177314,-403.167869,-403.166924,-403.213584,9
33240,CCOCc1c[nH]cn1,2.4573,78.65,-0.2156,0.0377,0.2533,0.159908,32.403,-419.239302,-419.230128,-419.229184,-419.274893,9
33241,CCOCc1ccoc1,1.6877,78.53,-0.2178,0.0257,0.2435,0.158769,32.297,-423.044847,-423.035728,-423.034784,-423.080317,9
33242,CCOCc1cocn1,1.1539,74.33,-0.2385,0.0076,0.2461,0.14745,31.034,-439.107887,-439.098969,-439.098024,-439.143159,9
33243,COCCc1cc[nH]c1,2.3932,82.86,-0.2025,0.0478,0.2503,0.171637,33.625,-403.174029,-403.164699,-403.163755,-403.20942,9
33244,COCCc1c[nH]cn1,3.6738,78.91,-0.2201,0.0328,0.2529,0.160333,32.229,-419.236188,-419.22709,-419.226146,-419.271409,9
33245,COCCc1ccoc1,1.0879,78.45,-0.2218,0.0202,0.2419,0.159222,32.116,-423.041588,-423.032549,-423.031605,-423.076736,9
33246,COCCc1cocn1,1.3189,74.49,-0.2427,0.0032,0.2459,0.147863,30.863,-439.104946,-439.096081,-439.095136,-439.140033,9
33247,c1c[nH]cc1CCCO,1.8443,82.3,-0.1997,0.0509,0.2506,0.171915,34.193,-403.18019,-403.170804,-403.16986,-403.215658,9
33248,c1c(nc[nH]1)CCCO,3.2612,78.36,-0.2172,0.0357,0.2529,0.16061,32.781,-419.242559,-419.233417,-419.232472,-419.277804,9
33249,c1cocc1CCCO,1.7939,77.87,-0.2191,0.0234,0.2425,0.159435,32.688,-423.04816,-423.039038,-423.038094,-423.083523,9
33250,c1c(nco1)CCCO,1.0888,73.32,-0.239,0.0081,0.247,0.148041,31.432,-439.111324,-439.102384,-439.10144,-439.146528,9
33251,c1c[nH]cc1NCCO,1.2639,79.78,-0.1676,0.0596,0.2272,0.16072,33.855,-419.222533,-419.213418,-419.212474,-419.257003,9
33252,c1c(nc[nH]1)NCCO,3.7617,74.85,-0.1915,0.0318,0.2233,0.150061,31.879,-435.289551,-435.28097,-435.280026,-435.323692,9
33253,c1cocc1NCCO,2.6878,75.41,-0.1865,0.0341,0.2205,0.148479,32.144,-439.091613,-439.082882,-439.081938,-439.125833,9
33254,c1c(nco1)NCCO,2.6169,71.54,-0.1954,0.0167,0.2121,0.13711,30.897,-455.158308,-455.149726,-455.148781,-455.192546,9
33255,c1c[nH]cc1OCCO,3.3585,75.12,-0.1959,0.0459,0.2418,0.14843,32.445,-439.100547,-439.091773,-439.090829,-439.134889,9
33256,c1c(nc[nH]1)OCCO,4.1111,71.5,-0.2029,0.027,0.2298,0.137232,30.949,-455.166298,-455.157761,-455.156817,-455.200778,9
33257,c1cocc1OCCO,1.0602,70.85,-0.2154,0.0194,0.2348,0.136074,30.813,-458.967788,-458.95935,-458.958406,-459.001941,9
33258,c1c(nco1)OCCO,1.5514,67.3,-0.2236,-0.0022,0.2215,0.124679,29.594,-475.033293,-475.024961,-475.024017,-475.067808,9
33259,CCCCn1cccc1,2.2289,89.45,-0.1988,0.0478,0.2466,0.195119,34.856,-367.255926,-367.246372,-367.245428,-367.292274,9
33260,CCCCn1ccnc1,4.205,84.81,-0.219,0.0345,0.2535,0.184186,33.386,-383.315517,-383.306261,-383.305316,-383.351021,9
33261,COCCn1cccc1,1.8711,82.61,-0.2024,0.0443,0.2467,0.171454,33.059,-403.167823,-403.15857,-403.157626,-403.20335,9
33262,COCCn1ccnc1,3.7775,78.05,-0.2227,0.0306,0.2532,0.160292,31.662,-419.227264,-419.218197,-419.217253,-419.262729,9
33263,c1ccn(c1)CCCO,3.1191,82.16,-0.1999,0.0459,0.2458,0.171684,33.583,-403.17478,-403.165457,-403.164513,-403.210657,9
33264,c1cn(cn1)CCCO,4.9406,77.57,-0.2202,0.0329,0.2531,0.160698,32.123,-419.234285,-419.225226,-419.224282,-419.269703,9
33265,C#CC#CC#CC1CC1,2.0624,120.36,-0.2228,-0.0462,0.1766,0.111163,32.359,-346.27252,-346.263566,-346.262622,-346.306937,9
33266,C#CC#CC#CC1CN1,1.073,116.68,-0.2292,-0.0561,0.1731,0.099871,31.43,-362.31003,-362.301205,-362.30026,-362.344358,9
33267,C#CC#CC#CC1CO1,1.6834,110.84,-0.2384,-0.0614,0.177,0.08696,30.624,-382.187235,-382.178517,-382.177573,-382.221523,9
33268,C1CC1C#CC#CC#N,7.0227,110.3,-0.2524,-0.0715,0.1809,0.101011,30.038,-362.3716,-362.363063,-362.362119,-362.405863,9
33269,N#CC#CC#CC1CN1,5.0818,106.66,-0.2564,-0.0816,0.1748,0.089684,29.128,-378.407885,-378.399466,-378.398522,-378.442075,9
33270,N#CC#CC#CC1CO1,5.3785,100.38,-0.2701,-0.0869,0.1832,0.076743,28.373,-398.284391,-398.276068,-398.275124,-398.318526,9
33271,C#CC#CC(C#C)C#C,0.3154,91.17,-0.253,-0.025,0.2279,0.084518,34.123,-345.011408,-345.001944,-345.001,-345.046084,9
33272,C#CC(C#C)C#CC#N,4.5441,83.64,-0.2875,-0.0523,0.2352,0.074352,31.804,-361.110225,-361.10115,-361.100206,-361.144774,9
33273,C#CC#CC1(CC1)C#C,1.3751,97.18,-0.2313,-0.0198,0.2116,0.109214,34.162,-346.25045,-346.241288,-346.240344,-346.284508,9
33274,C#CC#CC1(CC1)C#N,4.0937,91.33,-0.2499,-0.0362,0.2137,0.09905,31.93,-362.356233,-362.347462,-362.346518,-362.390115,9
33275,C#CC#CC1(CN1)C#C,1.3395,93.96,-0.2382,-0.0319,0.2062,0.097869,33.175,-362.286928,-362.277925,-362.276981,-362.320905,9
33276,C#CC#CC1(CN1)C#N,4.8736,88.12,-0.257,-0.0492,0.2078,0.087588,31.027,-378.391085,-378.382453,-378.381509,-378.424905,9
33277,C#CC#CC1(CO1)C#C,1.6853,89.4,-0.2515,-0.0401,0.2113,0.084952,32.391,-382.165328,-382.156434,-382.15549,-382.199277,9
33278,C#CC#CC1(CO1)C#N,3.9375,83.88,-0.2687,-0.0588,0.2098,0.074655,30.268,-398.267519,-398.258994,-398.25805,-398.301302,9
33279,C#CC1(CC1)C#CC#N,5.4591,89.53,-0.26,-0.046,0.214,0.099202,31.719,-362.350706,-362.34197,-362.341026,-362.384615,9
33280,C#CC1(CN1)C#CC#N,5.8999,85.66,-0.266,-0.0529,0.2131,0.087893,30.707,-378.386071,-378.377511,-378.376567,-378.419869,9
33281,C#CC1(CO1)C#CC#N,4.595,81.53,-0.2853,-0.0661,0.2192,0.074873,30.01,-398.263248,-398.254767,-398.253823,-398.297042,9
33282,C1CC1(C#CC#N)C#N,5.3068,83.64,-0.287,-0.0635,0.2235,0.088926,29.606,-378.454284,-378.445913,-378.444969,-378.488011,9
33283,N#CC#CC1(CN1)C#N,4.48,80.44,-0.2905,-0.0765,0.214,0.077412,28.738,-394.487532,-394.479298,-394.478354,-394.521181,9
33284,N#CC#CC1(CO1)C#N,4.0223,75.88,-0.3098,-0.0856,0.2242,0.06446,28.015,-414.362925,-414.354786,-414.353842,-414.396544,9
33285,C#CC#CC12CC(C1)C2,1.1758,100.02,-0.2396,-0.0153,0.2242,0.135569,31.399,-347.454535,-347.446446,-347.445502,-347.487475,9
33286,C#CC#CC12CC(C1)O2,1.9613,92.06,-0.242,-0.0358,0.2062,0.110617,30.484,-383.362348,-383.354342,-383.353398,-383.395277,9
33287,C#CC#CC12CN(C1)C2,0.9929,94.92,-0.2477,-0.0242,0.2235,0.124318,30.221,-363.476133,-363.468261,-363.467317,-363.508978,9
33288,N#CC#CC12CC(C1)C2,5.5378,92.04,-0.2792,-0.0418,0.2373,0.125884,28.721,-363.554726,-363.547151,-363.546207,-363.587455,9
33289,N#CC#CC12CC(C1)N2,5.3329,88.11,-0.2609,-0.0532,0.2077,0.114182,28.125,-379.584812,-379.577318,-379.576374,-379.617482,9
33290,N#CC#CC12CC(C1)O2,5.2505,83.91,-0.2625,-0.0628,0.1997,0.100802,27.899,-399.4603,-399.452792,-399.451848,-399.492991,9
33291,N#CC#CC12CN(C1)C2,3.3791,87.07,-0.2629,-0.0513,0.2115,0.114293,27.843,-379.575367,-379.567912,-379.566968,-379.60806,9
33292,C#CC#CC12CC1CC2,1.5672,101.55,-0.2213,-0.0151,0.2062,0.134928,32.443,-347.477556,-347.469055,-347.468111,-347.510928,9
33293,C#CC#CC12CC1CO2,2.0935,94.12,-0.2266,-0.0324,0.1942,0.110841,30.714,-383.388111,-383.379965,-383.379021,-383.421164,9
33294,C#CC#CC12CC1OC2,0.7067,93.24,-0.2276,-0.0237,0.2039,0.110785,30.876,-383.389453,-383.381232,-383.380288,-383.422592,9
33295,C#CC#CC12CCC1N2,2.2642,96.89,-0.2316,-0.0196,0.212,0.123576,31.436,-363.516641,-363.50835,-363.507406,-363.549829,9
33296,C#CC#CC12CCC1O2,1.9508,93.36,-0.236,-0.0297,0.2063,0.110517,30.943,-383.396486,-383.388239,-383.387295,-383.429672,9
33297,C#CC#CC12CN1CC2,1.8567,97.24,-0.2292,-0.0287,0.2005,0.123365,31.403,-363.511648,-363.503343,-363.502399,-363.544863,9
33298,N#CC#CC12CC1CC2,5.9578,93.58,-0.253,-0.0409,0.2121,0.125058,29.916,-363.578827,-363.570781,-363.569837,-363.612035,9
33299,N#CC#CC12CC1CO2,5.7146,86.06,-0.254,-0.059,0.195,0.10076,28.369,-399.487409,-399.479664,-399.47872,-399.52033,9
33300,N#CC#CC12CC1OC2,4.3121,85.61,-0.2571,-0.0503,0.2068,0.100854,28.383,-399.48957,-399.481799,-399.480855,-399.522541,9
33301,N#CC#CC12CCC1N2,6.31,88.88,-0.2654,-0.0457,0.2198,0.113603,28.997,-379.616879,-379.609019,-379.608074,-379.649914,9
33302,N#CC#CC12CCC1O2,5.2501,85.41,-0.2669,-0.0563,0.2106,0.100525,28.505,-399.495291,-399.487481,-399.486537,-399.528308,9
33303,N#CC#CC12CN1CC2,5.7417,89.07,-0.2566,-0.0548,0.2018,0.113367,28.985,-379.611311,-379.603434,-379.60249,-379.644369,9
33304,C#CC#CC1=CCCC1,1.3916,107.91,-0.2192,-0.0424,0.1767,0.13577,32.129,-347.526636,-347.517994,-347.51705,-347.560411,9
33305,C#CC#CC1=CCOC1,1.0977,100.1,-0.2281,-0.0529,0.1752,0.111459,30.528,-383.441469,-383.432932,-383.431988,-383.475518,9
33306,C#CC#CC1=NCCN1,2.6854,96.18,-0.2248,-0.0533,0.1715,0.1131,30.506,-379.627042,-379.618692,-379.617748,-379.660499,9
33307,C#CC#CC1=NCCO1,1.2908,92.31,-0.2439,-0.0591,0.1848,0.100455,29.394,-399.505677,-399.497336,-399.496392,-399.539618,9
33308,C1CC=C(C1)C#CC#N,5.9754,98.84,-0.2481,-0.0666,0.1815,0.125701,29.77,-363.627094,-363.618851,-363.617907,-363.660749,9
33309,C1C=C(CO1)C#CC#N,4.3608,91.22,-0.2535,-0.0777,0.1757,0.101287,28.234,-399.540528,-399.532355,-399.531411,-399.574572,9
33310,N#CC#CC1=NCCN1,5.5568,87.51,-0.2437,-0.0789,0.1647,0.102911,28.273,-395.72461,-395.716635,-395.715691,-395.757942,9
33311,C1COC(=N1)C#CC#N,5.4995,83.47,-0.2686,-0.0852,0.1834,0.090316,27.13,-415.602325,-415.594397,-415.593453,-415.636021,9
33312,C#CC#CC1C2CC1C2,1.2279,97.88,-0.2371,-0.014,0.2231,0.135888,30.799,-347.449459,-347.441515,-347.440571,-347.482318,9
33313,C#CC#CC1C2CC1O2,1.1789,89.33,-0.2426,-0.0243,0.2183,0.111217,29.719,-383.359381,-383.351578,-383.350633,-383.392155,9
33314,C#CC#CC1C2CN1C2,1.8337,94.74,-0.2341,-0.0274,0.2067,0.124168,29.984,-363.470839,-363.463022,-363.462078,-363.503588,9
33315,N#CC#CC1C2CC1C2,5.5059,90.04,-0.2761,-0.0405,0.2357,0.125844,28.421,-363.550263,-363.542732,-363.541788,-363.582978,9
33316,N#CC#CC1C2CC1O2,3.385,81.8,-0.2655,-0.0516,0.2139,0.10103,27.445,-399.458967,-399.451549,-399.450605,-399.491613,9
33317,N#CC#CC1C2CN1C2,5.3332,86.77,-0.2543,-0.0542,0.2001,0.11403,27.686,-379.570221,-379.562796,-379.561852,-379.602834,9
33318,C#CC#CC1C2CCC12,1.5786,96.22,-0.2292,-0.0115,0.2177,0.135381,31.78,-347.472077,-347.463771,-347.462827,-347.505318,9
33319,C#CC#CC1C2CCN12,1.4988,92.85,-0.2289,-0.025,0.2039,0.123635,30.914,-363.507545,-363.499372,-363.498428,-363.540685,9
33320,C#CC#CC1C2COC12,2.2455,89.28,-0.2277,-0.0142,0.2135,0.111135,30.216,-383.383854,-383.375778,-383.374834,-383.417037,9
33321,N#CC#CC1C2CCC12,5.7998,88.64,-0.2649,-0.038,0.2268,0.125349,29.377,-363.573285,-363.565401,-363.564457,-363.606382,9
33322,N#CC#CC1C2CCN12,4.4408,85.36,-0.2538,-0.0519,0.2019,0.113533,28.569,-379.607142,-379.599377,-379.598433,-379.640137,9
33323,N#CC#CC1C2COC12,6.226,81.79,-0.2561,-0.041,0.2151,0.101067,27.842,-399.484562,-399.476899,-399.475955,-399.517608,9
33324,C#CC#CC1CC1C#C,1.2829,95.51,-0.2322,-0.0166,0.2156,0.109771,33.471,-346.25277,-346.243748,-346.242804,-346.28695,9
33325,C#CC#CC1CC1C#N,4.0597,90.18,-0.2467,-0.0291,0.2177,0.099557,31.286,-362.358532,-362.349893,-362.348949,-362.392543,9
33326,C#CC#CC1NC1C#C,1.8734,91.82,-0.2388,-0.0238,0.215,0.098281,32.543,-362.286999,-362.278135,-362.277191,-362.321112,9
33327,C#CC#CC1NC1C#N,4.5259,86.64,-0.254,-0.0371,0.2169,0.087996,30.419,-378.391182,-378.382694,-378.38175,-378.425116,9
33328,C#CC#CC1OC1C#C,1.6874,87.49,-0.2479,-0.0367,0.2112,0.085303,31.874,-382.167868,-382.15905,-382.158106,-382.202002,9
33329,C#CC#CC1OC1C#N,3.3705,82.49,-0.2639,-0.0513,0.2125,0.075019,29.759,-398.270029,-398.261592,-398.260648,-398.303966,9
33330,C#CC1CC1C#CC#N,5.459,87.88,-0.2625,-0.0427,0.2198,0.099649,31.123,-362.353464,-362.344839,-362.343895,-362.387518,9
33331,C#CC1NC1C#CC#N,5.73,84.07,-0.2685,-0.0498,0.2186,0.088122,30.229,-378.386684,-378.37821,-378.377266,-378.420673,9
33332,C#CC1OC1C#CC#N,4.2771,79.79,-0.2791,-0.0634,0.2156,0.075212,29.503,-398.266034,-398.257628,-398.256684,-398.300016,9
33333,N#CC#CC1CC1C#N,7.1301,82.48,-0.2858,-0.0558,0.23,0.089336,29.053,-378.457196,-378.448927,-378.447983,-378.491078,9
33334,N#CC#CC1NC1C#N,7.4215,78.77,-0.2932,-0.0637,0.2295,0.077726,28.232,-394.488811,-394.480682,-394.479738,-394.522625,9
33335,N#CC#CC1OC1C#N,5.5682,74.66,-0.3045,-0.0786,0.2259,0.064795,27.532,-414.365977,-414.357916,-414.356971,-414.399773,9
33336,C#CC#CC1CC2CC12,1.476,95.53,-0.2378,-0.0115,0.2263,0.135266,31.854,-347.470352,-347.462004,-347.46106,-347.503744,9
33337,C#CC#CC1CC2CN12,1.711,92.25,-0.2359,-0.025,0.2109,0.123576,30.958,-363.506254,-363.498062,-363.497118,-363.539455,9
33338,C#CC#CC1CC2NC12,2.7658,92.67,-0.2309,-0.0095,0.2214,0.123795,31.084,-363.506968,-363.498766,-363.497822,-363.540227,9
33339,C#CC#CC1CC2OC12,2.3996,88.76,-0.2384,-0.0152,0.2232,0.110939,30.328,-383.39063,-383.382519,-383.381575,-383.423877,9
33340,C#CC#CC1OC2CC12,1.8883,88.03,-0.2401,-0.03,0.2101,0.110809,30.408,-383.382061,-383.373965,-383.373021,-383.415263,9
33341,N#CC#CC1CC2CC12,5.6977,87.91,-0.2765,-0.0382,0.2383,0.12523,29.457,-363.571437,-363.56351,-363.562566,-363.60468,9
33342,N#CC#CC1CC2CN12,4.9874,84.61,-0.2571,-0.0519,0.2052,0.113446,28.641,-379.60589,-379.598094,-379.59715,-379.638956,9
33343,N#CC#CC1CC2NC12,6.9343,85.0,-0.2517,-0.0359,0.2158,0.113721,28.712,-379.608368,-379.600576,-379.599632,-379.64149,9
33344,N#CC#CC1CC2OC12,6.3827,81.16,-0.2723,-0.0421,0.2302,0.100845,27.978,-399.491183,-399.483478,-399.482534,-399.524285,9
33345,N#CC#CC1OC2CC12,5.3358,80.29,-0.2621,-0.0569,0.2052,0.100702,28.064,-399.481109,-399.473421,-399.472476,-399.514159,9
33346,C#CC#CC1CC=CC1,1.2985,97.05,-0.2384,-0.0089,0.2295,0.135524,32.102,-347.514902,-347.506323,-347.505379,-347.548758,9
33347,C#CC#CC1CN=CO1,1.2794,84.99,-0.2518,-0.035,0.2168,0.100614,29.151,-399.500825,-399.49269,-399.491746,-399.534625,9
33348,N#CC#CC1CC=CC1,5.5182,89.53,-0.2612,-0.0357,0.2255,0.125484,29.709,-363.616043,-363.607875,-363.606931,-363.649779,9
33349,N#CC#CC1CN=CO1,3.7676,77.47,-0.278,-0.0623,0.2157,0.090393,26.906,-415.599086,-415.591335,-415.590391,-415.63272,9
33350,C#CC#CC1CCC=C1,1.4728,97.81,-0.2373,-0.0109,0.2264,0.135596,32.096,-347.51387,-347.505277,-347.504333,-347.547721,9
33351,C#CC#CC1COC=N1,1.6867,84.4,-0.2497,-0.0243,0.2254,0.100735,29.15,-399.499511,-399.491333,-399.490389,-399.533444,9
33352,C#CC#CC1OCC=C1,1.9136,89.73,-0.2442,-0.0234,0.2209,0.111264,30.524,-383.428558,-383.420174,-383.41923,-383.462441,9
33353,N#CC#CC1CCC=C1,5.7223,90.14,-0.2646,-0.0371,0.2275,0.125542,29.712,-363.614996,-363.606811,-363.605867,-363.648732,9
33354,N#CC#CC1COC=N1,5.0154,76.87,-0.2806,-0.0514,0.2292,0.090575,26.851,-415.598872,-415.59109,-415.590146,-415.632636,9
33355,N#CC#CC1OCC=C1,5.5267,82.0,-0.2681,-0.0498,0.2184,0.101188,28.173,-399.528352,-399.520383,-399.519439,-399.562056,9
33356,C#CC#CC1CCCC1,1.5108,99.33,-0.2366,-0.0072,0.2294,0.159428,33.718,-348.722578,-348.713354,-348.712409,-348.758443,9
33357,C#CC#CC1CCCO1,1.9023,90.09,-0.2435,-0.0185,0.225,0.135527,31.918,-384.639657,-384.630862,-384.629918,-384.674411,9
33358,C#CC#CC1CCOC1,0.885,91.51,-0.2414,-0.0143,0.2272,0.135937,31.807,-384.640114,-384.631346,-384.630402,-384.674761,9
33359,C#CC#CC1COCO1,1.0354,83.45,-0.2498,-0.0294,0.2204,0.111815,30.137,-420.560541,-420.552075,-420.551131,-420.595006,9
33360,C#CC#CC1OCCO1,1.5651,81.88,-0.25,-0.0254,0.2246,0.111638,30.174,-420.55994,-420.55134,-420.550396,-420.595014,9
33361,C1CCC(C1)C#CC#N,5.7493,91.79,-0.2769,-0.034,0.243,0.149406,31.311,-364.823886,-364.815087,-364.814143,-364.859559,9
33362,N#CC#CC1CCCO1,5.569,83.51,-0.2741,-0.0468,0.2273,0.125569,29.559,-400.739624,-400.731305,-400.73036,-400.774046,9
33363,N#CC#CC1CCOC1,4.4017,84.17,-0.2732,-0.0414,0.2318,0.125848,29.482,-400.740568,-400.732217,-400.731273,-400.774992,9
33364,N#CC#CC1COCO1,3.8811,76.1,-0.2848,-0.0568,0.228,0.101656,27.861,-436.659398,-436.65133,-436.650386,-436.693621,9
33365,C1COC(O1)C#CC#N,4.498,74.8,-0.2835,-0.0527,0.2308,0.10145,27.92,-436.658716,-436.650513,-436.649569,-436.693655,9
33366,C#CC#CCC#CC#C,0.63,101.67,-0.2473,-0.031,0.2163,0.085576,33.352,-345.040338,-345.030973,-345.030029,-345.075258,9
33367,C#CC#CCC#CC#N,4.6165,94.02,-0.264,-0.054,0.21,0.075426,31.034,-361.139452,-361.130489,-361.129545,-361.174226,9
33368,C(C#CC#N)C#CC#N,4.6961,86.27,-0.3036,-0.0734,0.2302,0.065177,28.838,-377.236869,-377.22828,-377.227336,-377.271493,9
33369,C#CC#CCC1CCC1,1.3099,98.37,-0.239,-0.0087,0.2303,0.157966,34.54,-348.694846,-348.685469,-348.684525,-348.729994,9
33370,C#CC#CCC1CCO1,2.628,91.56,-0.2375,-0.0105,0.227,0.134133,32.79,-384.615876,-384.606691,-384.605747,-384.651035,9
33371,C#CC#CCC1COC1,1.3388,90.25,-0.2461,-0.0164,0.2297,0.134355,32.553,-384.611688,-384.602491,-384.601547,-384.647147,9
33372,C#CC#CCN1CCC1,1.4906,95.34,-0.2232,-0.0156,0.2076,0.146239,33.406,-364.727065,-364.717869,-364.716925,-364.762009,9
33373,C1CC(C1)CC#CC#N,5.4634,91.03,-0.2797,-0.0359,0.2438,0.147921,32.157,-364.795976,-364.787018,-364.786074,-364.831003,9
33374,N#CC#CCC1CCO1,6.7421,84.12,-0.2634,-0.0377,0.2258,0.124073,30.437,-400.71667,-400.707902,-400.706958,-400.751656,9
33375,C1C(CO1)CC#CC#N,4.2662,82.95,-0.263,-0.0441,0.219,0.124238,30.239,-400.711824,-400.703042,-400.702098,-400.747032,9
33376,C1CN(C1)CC#CC#N,5.6079,87.91,-0.2387,-0.0427,0.196,0.136121,31.1,-380.827502,-380.818695,-380.817751,-380.862386,9
33377,C#CC#CCCC1CC1,1.4473,99.27,-0.2389,-0.0079,0.231,0.157338,35.545,-348.69235,-348.682584,-348.68164,-348.728005,9
33378,C#CC#CCCC1CO1,1.9109,91.89,-0.2422,-0.0111,0.2311,0.133381,33.774,-384.614471,-384.604947,-384.604003,-384.650039,9
33379,C#CC#CCCN1CC1,1.5463,96.06,-0.2394,-0.0103,0.229,0.145721,34.394,-364.725847,-364.716316,-364.715372,-364.761183,9
33380,C#CC#CCOC1CC1,0.9412,89.22,-0.2462,-0.0241,0.2221,0.133202,33.882,-384.60217,-384.5928,-384.591856,-384.637559,9
33381,C1CC1CCC#CC#N,5.6307,91.98,-0.2789,-0.0354,0.2435,0.147251,33.183,-364.793538,-364.78418,-364.783236,-364.829082,9
33382,N#CC#CCCC1CO1,5.2828,84.58,-0.2822,-0.0387,0.2435,0.123293,31.418,-400.715218,-400.706107,-400.705163,-400.750638,9
33383,C1CN1CCC#CC#N,5.3418,88.83,-0.2539,-0.038,0.2159,0.135604,32.061,-380.826733,-380.817604,-380.81666,-380.861939,9
33384,C1CC1OCC#CC#N,4.2739,82.11,-0.2693,-0.0517,0.2176,0.123013,31.613,-400.701829,-400.692841,-400.691896,-400.737127,9
33385,C#CC(C#C)(C#C)C#C,0.0007,80.76,-0.2716,0.0195,0.2911,0.082869,35.587,-344.980083,-344.970404,-344.96946,-345.014122,9
33386,C#CC(C#C)(C#C)C#N,3.6287,75.67,-0.2888,-0.0012,0.2877,0.072521,33.453,-361.083522,-361.074193,-361.073249,-361.117434,9
33387,C#CC(C#C)(C#N)C#N,4.3011,70.72,-0.3113,-0.0238,0.2875,0.062033,31.451,-377.183477,-377.174472,-377.173527,-377.217265,9
33388,C#CC(C#N)(C#N)C#N,3.836,65.88,-0.3399,-0.047,0.2929,0.051455,29.555,-393.279629,-393.270939,-393.269994,-393.313258,9
33389,C(#N)C(C#N)(C#N)C#N,0.0002,61.16,-0.3963,-0.0715,0.3249,0.040767,27.771,-409.37171,-409.363317,-409.362373,-409.405168,9
33390,C#CC(C#C)C1CCC1,0.7697,87.16,-0.258,0.035,0.293,0.15698,35.357,-348.670949,-348.661501,-348.660557,-348.7055,9
33391,C#CC(C#C)C1CCO1,1.9327,79.18,-0.2467,0.0305,0.2772,0.133191,33.498,-384.591302,-384.582103,-384.581159,-384.625737,9
33392,C#CC(C#C)C1COC1,1.3444,79.27,-0.2503,0.0249,0.2752,0.13335,33.388,-384.587928,-384.57868,-384.577736,-384.62272,9
33393,C#CC(C#C)N1CCC1,0.9112,83.49,-0.2245,0.023,0.2476,0.145428,34.267,-364.703909,-364.694673,-364.693729,-364.738094,9
33394,C#CC(C#N)C1CCC1,3.9491,82.02,-0.2821,0.0146,0.2967,0.146775,33.225,-364.778061,-364.768979,-364.768035,-364.812467,9
33395,C#CC(C#N)C1CCO1,3.8345,74.21,-0.2634,0.0103,0.2737,0.122918,31.413,-400.698129,-400.689279,-400.688334,-400.732423,9
33396,C#CC(C#N)C1COC1,3.1117,74.21,-0.2641,0.0037,0.2678,0.122997,31.33,-400.693766,-400.684869,-400.683925,-400.728388,9
33397,C#CC(C#N)N1CCC1,2.9592,78.5,-0.2432,0.0037,0.2469,0.135071,32.269,-380.810917,-380.801996,-380.801051,-380.844991,9
33398,C1CC(C1)C(C#N)C#N,4.6591,77.07,-0.325,-0.008,0.317,0.136402,31.239,-380.881764,-380.873026,-380.872082,-380.916008,9
33399,N#C[C-](C#N)C1C[NH2+]C1,12.3381,78.59,-0.165,-0.0112,0.1539,0.126662,29.869,-396.87678,-396.868505,-396.867561,-396.910956,9
33400,C1CN(C1)C(C#N)C#N,4.1837,73.51,-0.2623,-0.0193,0.2431,0.124629,30.332,-396.913621,-396.90502,-396.904076,-396.947584,9
33401,C#CC(C1CC1)C2CC2,0.6561,88.28,-0.2553,0.0541,0.3094,0.181082,35.918,-349.890944,-349.881436,-349.880492,-349.925807,9
33402,C#CC(C1CC1)C1CO1,1.0728,81.28,-0.2594,0.047,0.3064,0.15732,34.056,-385.813843,-385.804651,-385.803707,-385.848387,9
33403,C#CC(C1CC1)N1CC1,1.1674,85.46,-0.2372,0.0467,0.2839,0.169328,34.812,-365.923841,-365.914624,-365.91368,-365.958104,9
33404,C#CC(C1CN1)C1CO1,2.7661,77.34,-0.2455,0.0348,0.2802,0.146339,32.873,-401.854743,-401.845778,-401.844834,-401.889047,9
33405,C#CC(C1CN1)N1CC1,1.6628,81.84,-0.2396,0.0339,0.2736,0.158363,33.744,-381.963529,-381.954458,-381.953514,-381.997827,9
33406,C#CC(C1CO1)C1CO1,2.0804,73.8,-0.2618,0.0404,0.3022,0.133428,32.174,-421.735273,-421.726371,-421.725427,-421.769642,9
33407,C#CC(C1CO1)N1CC1,1.686,78.1,-0.2443,0.034,0.2783,0.14553,33.017,-401.845387,-401.836388,-401.835444,-401.879714,9
33408,C1CC1C(C#N)C2CC2,4.0736,83.05,-0.29,0.0361,0.3261,0.170954,33.769,-366.000321,-365.991196,-365.990252,-366.034954,9
33409,N#CC(C1CC1)C1CN1,3.2353,79.73,-0.2609,0.0253,0.2861,0.159749,32.779,-382.038772,-382.029803,-382.028859,-382.073336,9
33410,N#CC(C1CC1)C1CO1,2.3904,76.16,-0.2834,0.0273,0.3107,0.147044,31.986,-401.921654,-401.912808,-401.911863,-401.956089,9
33411,N#CC(C1CC1)N1CC1,4.3234,80.28,-0.2563,0.0282,0.2845,0.15907,32.748,-382.031851,-382.022974,-382.02203,-382.066009,9
33412,N#CC(C1CN1)C1CN1,2.8793,76.16,-0.2605,0.0158,0.2762,0.148752,31.63,-398.078029,-398.069313,-398.068369,-398.112157,9
33413,N#CC(C1CN1)C1CO1,2.0021,72.37,-0.2605,0.0152,0.2757,0.13594,30.892,-417.960753,-417.952112,-417.951168,-417.99493,9
33414,N#CC(C1CN1)N1CC1,3.2983,76.78,-0.2571,0.0148,0.2719,0.147943,31.797,-398.070352,-398.06158,-398.060635,-398.104567,9
33415,N#CC(C1CO1)C1CO1,2.6864,68.88,-0.2858,0.0202,0.3059,0.123069,30.158,-437.84184,-437.833269,-437.832324,-437.876102,9
33416,N#CC(C1CO1)N1CC1,3.8523,72.98,-0.2637,0.0149,0.2786,0.13512,31.063,-417.95196,-417.943257,-417.942313,-417.986228,9
33417,C#CC(CC1CC1)C#C,0.7007,86.79,-0.2568,0.0353,0.292,0.156324,36.328,-348.666905,-348.657122,-348.656178,-348.702036,9
33418,C#CC(CC1CC1)C#N,3.7381,82.34,-0.2801,0.0149,0.2949,0.146143,34.166,-364.775422,-364.766014,-364.76507,-364.810411,9
33419,C#CC(CC1CN1)C#N,4.4179,78.56,-0.2531,0.009,0.2621,0.13494,33.163,-380.813356,-380.80413,-380.803186,-380.848088,9
33420,C#CC(CC1CO1)C#C,1.7274,80.26,-0.2624,0.0308,0.2932,0.132408,34.527,-384.590346,-384.580814,-384.57987,-384.625446,9
33421,C#CC(CC1CO1)C#N,5.3092,75.15,-0.2793,0.0123,0.2916,0.122001,32.446,-400.693633,-400.684435,-400.683491,-400.728664,9
33422,C#CC(CN1CC1)C#C,1.1793,83.87,-0.239,0.0338,0.2728,0.14463,35.229,-364.700831,-364.691255,-364.690311,-364.735685,9
33423,C#CC(CN1CC1)C#N,4.9342,79.59,-0.2536,0.0157,0.2694,0.134364,33.074,-380.806996,-380.797776,-380.796832,-380.841774,9
33424,C#CC(NC1CC1)C#N,4.395,78.71,-0.2405,0.0017,0.2422,0.134416,33.813,-380.806612,-380.797295,-380.79635,-380.841504,9
33425,C#CC(C#C)OC1CC1,1.1427,80.63,-0.2545,0.0074,0.2619,0.131762,34.836,-384.577311,-384.567806,-384.566862,-384.61243,9
33426,C#CC(OC1CC1)C#N,3.089,75.77,-0.2737,-0.0129,0.2608,0.121414,32.803,-400.682886,-400.673726,-400.672782,-400.71779,9
33427,C1CC1CC(C#N)C#N,4.5772,76.91,-0.3043,-0.0081,0.2962,0.135734,32.195,-380.878209,-380.869151,-380.868206,-380.912942,9
33428,C1CC1NC(C#N)C#N,4.2801,73.94,-0.2596,-0.02,0.2397,0.123925,31.907,-396.910314,-396.90131,-396.900366,-396.945038,9
33429,C1CC1OC(C#N)C#N,4.5735,70.62,-0.2929,-0.0373,0.2556,0.110888,30.898,-416.783698,-416.774848,-416.773904,-416.818597,9
33430,C#CC1(C#C)C2CC1C2,0.7652,85.52,-0.2508,0.0244,0.2752,0.134524,32.198,-347.427673,-347.419641,-347.418697,-347.459786,9
33431,C#CC1(C#C)C2CC1O2,1.667,77.97,-0.2499,0.0133,0.2632,0.109486,31.301,-383.336982,-383.328979,-383.328035,-383.369185,9
33432,C#CC1(C#C)C2CN1C2,1.724,82.63,-0.2354,-0.0005,0.2348,0.122628,31.459,-363.44864,-363.440711,-363.439767,-363.480676,9
33433,C#CC1(C#N)C2CC1C2,4.0771,79.94,-0.2762,0.0045,0.2807,0.124262,30.058,-363.534925,-363.527242,-363.526298,-363.566907,9
33434,C#CC1(C#N)C2CC1N2,3.5834,76.55,-0.2626,-0.0055,0.2571,0.112551,29.522,-379.568238,-379.560585,-379.559641,-379.600258,9
33435,C#CC1(C#N)C2CC1O2,5.0298,72.51,-0.2702,-0.0076,0.2626,0.099249,29.151,-399.442962,-399.435323,-399.434379,-399.475001,9
33436,C#CC1(C#N)C2CN1C2,4.2789,77.01,-0.2569,-0.0213,0.2356,0.112338,29.343,-379.55367,-379.546095,-379.545151,-379.585555,9
33437,N#CC1(C#N)C2CC1C2,5.1056,74.46,-0.3202,-0.0173,0.3029,0.113981,28.004,-379.638669,-379.631337,-379.630393,-379.670471,9
33438,N#CC1(C#N)C2CC1N2,3.4788,71.2,-0.2841,-0.0282,0.2559,0.102116,27.545,-395.670891,-395.663569,-395.662625,-395.702752,9
33439,N#CC1(C#N)C2CC1O2,4.3629,67.31,-0.293,-0.031,0.262,0.088806,27.185,-415.544718,-415.537409,-415.536465,-415.576592,9
33440,N#CC1(C#N)C2CN1C2,5.222,71.45,-0.2797,-0.0442,0.2356,0.101916,27.378,-395.655003,-395.647756,-395.646811,-395.686729,9
33441,C#CC1(C#C)C2CCC12,1.1882,85.63,-0.2358,0.0279,0.2637,0.133896,33.146,-347.452525,-347.444062,-347.443117,-347.485138,9
33442,C#CC1(C#C)C2CCN12,1.8408,82.42,-0.2346,0.0091,0.2437,0.122062,32.285,-363.486593,-363.478284,-363.47734,-363.519066,9
33443,C#CC1(C#C)C2COC12,1.6175,78.71,-0.2306,0.0221,0.2528,0.109717,31.567,-383.364818,-383.356589,-383.355644,-383.39736,9
33444,C#CC1(C#N)C2CCC12,4.4537,79.94,-0.2637,0.0072,0.2709,0.123768,30.89,-363.559226,-363.551155,-363.550211,-363.591668,9
33445,C#CC1(C#N)C2CCN12,5.2682,76.69,-0.2581,-0.0122,0.2459,0.111872,30.087,-379.591591,-379.583661,-379.582717,-379.623894,9
33446,C#CC1(C#N)C2CNC12,4.6155,76.68,-0.2406,0.0088,0.2494,0.112094,30.394,-379.589159,-379.581152,-379.580208,-379.621594,9
33447,C#CC1(C#N)C2COC12,3.6797,73.16,-0.2559,0.0008,0.2567,0.099526,29.357,-399.470287,-399.462441,-399.461497,-399.502658,9
33448,N#CC1(C#N)C2CCC12,5.2069,74.59,-0.3008,-0.0143,0.2865,0.113426,28.837,-379.663067,-379.655336,-379.654392,-379.695365,9
33449,N#CC1(C#N)C2CCN12,5.1041,71.4,-0.285,-0.035,0.25,0.101435,28.105,-395.693072,-395.685466,-395.684521,-395.725236,9
33450,N#CC1(C#N)C2CNC12,6.1392,71.42,-0.2595,-0.013,0.2465,0.101694,28.395,-395.693107,-395.685433,-395.684489,-395.725389,9
33451,N#CC1(C#N)C2COC12,4.858,67.9,-0.2836,-0.0215,0.2621,0.089155,27.327,-415.572958,-415.56545,-415.564506,-415.605173,9
33452,C#CC1(CC1)C2CCC2,0.6575,88.86,-0.2391,0.0542,0.2932,0.181911,35.051,-349.900249,-349.891226,-349.890282,-349.934014,9
33453,C#CC1(CC1)C1CCO1,1.2175,81.63,-0.2425,0.0441,0.2866,0.158164,33.288,-385.824173,-385.815328,-385.814384,-385.85809,9
33454,C#CC1(CC1)C2COC2,2.2677,81.12,-0.2406,0.0463,0.2869,0.1582,33.187,-385.816971,-385.808134,-385.80719,-385.850892,9
33455,C#CC1(CN1)C1CCC1,1.0167,85.61,-0.2375,0.0385,0.276,0.170866,34.01,-365.940976,-365.932146,-365.931202,-365.974575,9
33456,C#CC1(CN1)C1CCO1,1.3431,77.92,-0.2426,0.031,0.2736,0.146804,32.35,-401.862566,-401.853794,-401.85285,-401.896773,9
33457,C#CC1(CN1)C1COC1,2.9689,77.82,-0.2396,0.0296,0.2692,0.147057,32.176,-401.857328,-401.84864,-401.847696,-401.891269,9
33458,C#CC1(CO1)C1CCC1,1.6244,81.61,-0.2592,0.0271,0.2863,0.157907,33.276,-385.821219,-385.812482,-385.811537,-385.854805,9
33459,C#CC1(CO1)C1CCO1,3.154,74.1,-0.2511,0.0206,0.2718,0.133985,31.566,-421.741344,-421.732741,-421.731797,-421.7752,9
33460,C#CC1(CO1)C1COC1,2.8565,73.9,-0.2475,0.0177,0.2652,0.134119,31.423,-421.737029,-421.728447,-421.727503,-421.770897,9
33461,C1CC(C1)C2(CC2)C#N,4.0031,83.48,-0.2782,0.0357,0.3139,0.171832,32.819,-366.008959,-366.000305,-365.999361,-366.04261,9
33462,N#CC1(CC1)C1CCO1,3.385,76.18,-0.2668,0.0245,0.2913,0.148028,31.09,-401.931986,-401.923522,-401.922578,-401.965724,9
33463,C1CC1(C#N)C2COC2,4.7337,75.87,-0.253,0.0266,0.2796,0.147967,31.043,-401.9242,-401.915709,-401.914765,-401.958006,9
33464,C1CN(C1)C2(CC2)C#N,4.7168,80.6,-0.2253,0.03,0.2553,0.15974,32.064,-382.039382,-382.030861,-382.029916,-382.072829,9
33465,N#CC1(CN1)C1CCC1,2.9156,80.28,-0.2677,0.0177,0.2853,0.160613,31.878,-382.047661,-382.039176,-382.038232,-382.081188,9
33466,N#CC1(CN1)C1CCN1,1.851,76.11,-0.2316,0.0084,0.24,0.149224,31.213,-398.08604,-398.0776,-398.076656,-398.119585,9
33467,N#CC1(CN1)C1CCO1,2.5379,72.81,-0.2619,0.0101,0.272,0.136495,30.265,-417.968674,-417.960241,-417.959297,-418.002746,9
33468,N#CC1(CN1)C1COC1,2.7142,72.6,-0.2536,0.0081,0.2617,0.136772,30.069,-417.962671,-417.95434,-417.953395,-417.996448,9
33469,N#CC1(CO1)C1CCC1,3.9231,76.38,-0.2958,0.0054,0.3013,0.147587,31.224,-401.926524,-401.91811,-401.917166,-401.960039,9
33470,N#CC1(CO1)C1CCO1,3.2265,68.87,-0.269,-0.0034,0.2656,0.123541,29.581,-437.845936,-437.837588,-437.836644,-437.879992,9
33471,N#CC1(CO1)C1COC1,3.4309,68.78,-0.2613,-0.0048,0.2565,0.123786,29.39,-437.840868,-437.832622,-437.831678,-437.874595,9
33472,C#CC1(CC2CC12)C#C,0.9254,84.13,-0.2538,0.03,0.2838,0.133777,33.217,-347.448575,-347.440104,-347.439159,-347.481265,9
33473,C#CC1(CC2CC12)C#N,4.0487,78.69,-0.2793,0.01,0.2894,0.123534,31.064,-363.555599,-363.547486,-363.546542,-363.588148,9
33474,C#CC1(CC2CN12)C#C,1.7785,81.2,-0.2414,0.0069,0.2483,0.121929,32.374,-363.483723,-363.475405,-363.474461,-363.516228,9
33475,C#CC1(CC2CN12)C#N,4.9161,75.64,-0.2617,-0.0138,0.2479,0.111642,30.263,-379.589052,-379.581084,-379.58014,-379.621415,9
33476,C#CC1(CC2NC12)C#C,1.9817,80.86,-0.2389,0.0298,0.2688,0.122162,32.546,-363.485167,-363.47679,-363.475846,-363.517828,9
33477,C#CC1(CC2NC12)C#N,3.6689,75.54,-0.2557,0.0098,0.2655,0.111885,30.409,-379.591916,-379.583899,-379.582955,-379.624423,9
33478,C#CC1(CC2OC12)C#C,1.6772,76.96,-0.2523,0.0229,0.2752,0.109381,31.763,-383.369066,-383.360782,-383.359838,-383.401727,9
33479,C#CC1(CC2OC12)C#N,2.594,71.73,-0.2743,0.0024,0.2767,0.099044,29.666,-399.474768,-399.466831,-399.465887,-399.507285,9
33480,C#CC1(CN2CC12)C#C,1.073,80.35,-0.2423,0.0209,0.2631,0.122166,32.23,-363.483863,-363.475537,-363.474593,-363.516492,9
33481,C#CC1(CN2CC12)C#N,4.1101,75.04,-0.2611,0.0001,0.2612,0.111899,30.1,-379.589386,-379.581428,-379.580484,-379.621832,9
33482,C#CC1(NC2CC12)C#N,3.1695,75.62,-0.2443,-0.0093,0.235,0.111736,30.555,-379.585715,-379.577707,-379.576763,-379.618177,9
33483,C#CC1(OC2CC12)C#C,1.8046,77.38,-0.2468,-0.005,0.2419,0.109234,31.77,-383.360755,-383.352531,-383.351587,-383.393277,9
33484,C#CC1(OC2CC12)C#N,4.2528,71.95,-0.2692,-0.0257,0.2435,0.098872,29.696,-399.464914,-399.457032,-399.456088,-399.497295,9
33485,N#CC1(CC2CC12)C#N,4.9708,73.45,-0.3054,-0.0118,0.2937,0.113218,29.017,-379.6595,-379.651741,-379.650796,-379.691863,9
33486,N#CC1(CC2CN12)C#N,5.2198,70.37,-0.2841,-0.0366,0.2475,0.101211,28.298,-395.690728,-395.683092,-395.682147,-395.722922,9
33487,N#CC1(CC2NC12)C#N,5.6108,70.32,-0.2744,-0.0123,0.2621,0.101572,28.348,-395.695726,-395.688073,-395.687129,-395.72803,9
33488,N#CC1(CC2OC12)C#N,4.5443,66.56,-0.3034,-0.0204,0.283,0.088743,27.604,-415.577302,-415.56973,-415.568786,-415.609608,9
33489,N#CC1(CN2CC12)C#N,3.5431,69.99,-0.282,-0.0228,0.2592,0.101488,28.1,-395.691925,-395.684302,-395.683357,-395.724217,9
33490,N#CC1(NC2CC12)C#N,4.8789,70.29,-0.2644,-0.0313,0.2331,0.101272,28.603,-395.688265,-395.680584,-395.67964,-395.720569,9
33491,N#CC1(OC2CC12)C#N,5.0826,66.68,-0.2934,-0.0487,0.2446,0.088398,27.747,-415.565346,-415.557792,-415.556848,-415.597561,9
33492,C#CC1(CC1)OC2CC2,0.9514,82.38,-0.2376,0.036,0.2736,0.156464,34.755,-385.811131,-385.802003,-385.801059,-385.845511,9
33493,C#CC1(CC1)CC2CC2,0.5898,88.77,-0.2399,0.0558,0.2957,0.181114,36.066,-349.896213,-349.886804,-349.885859,-349.930764,9
33494,C#CC1(CC2CC2)CN1,1.0542,85.29,-0.2372,0.038,0.2752,0.169987,35.065,-365.937399,-365.928162,-365.927217,-365.971781,9
33495,C#CC1(CC2CC2)CO1,1.573,81.32,-0.2578,0.0264,0.2842,0.15703,34.318,-385.817053,-385.80791,-385.806965,-385.851449,9
33496,C#CC1(CC2CO2)CC1,2.2885,81.92,-0.2401,0.0544,0.2945,0.157104,34.305,-385.817259,-385.808091,-385.807147,-385.851697,9
33497,C#CC1(CC2CO2)CN1,2.7825,77.7,-0.2443,0.029,0.2733,0.146003,33.316,-401.859801,-401.850786,-401.849842,-401.894213,9
33498,C#CC1(CC2CO2)CO1,2.1564,73.75,-0.2633,0.0169,0.2802,0.133035,32.574,-421.739104,-421.730184,-421.72924,-421.77352,9
33499,C#CC1(CC1)CN2CC2,1.1574,85.28,-0.2199,0.0461,0.2661,0.169582,35.026,-365.92461,-365.915416,-365.914472,-365.958937,9
33500,C#CC1(CN2CC2)CN1,1.8772,82.51,-0.2312,0.0367,0.268,0.15814,33.988,-381.968617,-381.959567,-381.958623,-382.002766,9
33501,C#CC1(CN2CC2)CO1,2.7166,78.52,-0.2361,0.0249,0.261,0.145153,33.252,-401.847805,-401.83884,-401.837895,-401.881995,9
33502,C1CC1NC2(CC2)C#N,4.6281,80.38,-0.2268,0.0299,0.2567,0.158778,33.901,-382.037422,-382.028364,-382.02742,-382.07213,9
33503,C1CC1OC2(CC2)C#N,3.5937,77.03,-0.2622,0.0167,0.2789,0.146214,32.638,-401.917789,-401.909006,-401.908061,-401.952067,9
33504,C1CC1CC2(CC2)C#N,3.9918,83.34,-0.282,0.0372,0.3192,0.171043,33.822,-366.004934,-365.995906,-365.994962,-366.039364,9
33505,N#CC1(CC2CC2)CN1,2.6847,80.24,-0.2672,0.0173,0.2845,0.159741,32.918,-382.044478,-382.035604,-382.03466,-382.078696,9
33506,N#CC1(CC2CC2)CO1,3.6553,76.38,-0.2875,0.005,0.2924,0.146749,32.24,-401.922737,-401.913946,-401.913002,-401.956956,9
33507,N#CC1(CC2CN2)CC1,4.8247,80.14,-0.2473,0.0326,0.2799,0.15986,32.814,-382.044324,-382.035485,-382.034541,-382.078449,9
33508,N#CC1(CC2CN2)CN1,3.9527,76.79,-0.2472,0.0115,0.2587,0.148601,31.876,-398.084114,-398.07542,-398.074475,-398.11823,9
33509,N#CC1(CC2CN2)CO1,4.957,72.98,-0.2523,-0.0011,0.2512,0.135512,31.241,-417.961381,-417.952745,-417.9518,-417.995573,9
33510,N#CC1(CC2CO2)CC1,5.6457,76.72,-0.2717,0.0354,0.3072,0.146956,32.092,-401.92506,-401.916257,-401.915313,-401.959466,9
33511,N#CC1(CC2CO2)CN1,2.466,72.73,-0.2686,0.0077,0.2763,0.135676,31.214,-417.965819,-417.957148,-417.956204,-418.000123,9
33512,N#CC1(CC2CO2)CO1,2.7387,68.88,-0.2779,-0.0052,0.2727,0.122664,30.544,-437.843668,-437.835078,-437.834134,-437.877974,9
33513,C1CC1(CN2CC2)C#N,5.1275,80.78,-0.2461,0.0401,0.2862,0.159275,32.724,-382.03693,-382.028106,-382.027162,-382.071052,9
33514,N#CC1(CN2CC2)CN1,2.8531,77.43,-0.2437,0.0158,0.2595,0.147856,31.869,-398.075472,-398.066767,-398.065823,-398.109517,9
33515,N#CC1(CN2CC2)CO1,4.0889,73.53,-0.2492,0.0032,0.2524,0.13482,31.209,-417.953209,-417.944572,-417.943628,-417.987306,9
33516,C#CC1(CC=CC1)C#C,0.7751,84.59,-0.248,0.0161,0.2641,0.134026,33.437,-347.490589,-347.481914,-347.48097,-347.523748,9
33517,C#CC1(CC=CC1)C#N,3.9671,79.37,-0.2631,0.0005,0.2635,0.123842,31.271,-363.598077,-363.589764,-363.588819,-363.631102,9
33518,C#CC1(CN=CN1)C#C,2.258,77.76,-0.2355,0.0063,0.2418,0.111373,31.828,-379.598604,-379.590177,-379.589233,-379.631561,9
33519,C#CC1(CN=CN1)C#N,3.8445,72.6,-0.2547,-0.0124,0.2423,0.101033,29.76,-395.703774,-395.695696,-395.694752,-395.736573,9
33520,C#CC1(CN=CO1)C#C,1.3454,74.08,-0.263,-0.0079,0.2551,0.098815,30.597,-399.478033,-399.469769,-399.468825,-399.511176,9
33521,C#CC1(CN=CO1)C#N,3.1704,68.92,-0.2843,-0.0291,0.2552,0.088412,28.56,-415.580999,-415.573079,-415.572135,-415.613972,9
33522,C1C=CCC1(C#N)C#N,4.7829,74.21,-0.2792,-0.0157,0.2635,0.113472,29.256,-379.702099,-379.694128,-379.693184,-379.734943,9
33523,N#CC1(CN=CN1)C#N,3.1615,67.65,-0.2738,-0.0342,0.2396,0.090437,27.923,-411.805038,-411.797249,-411.796305,-411.837718,9
33524,C1C(OC=N1)(C#N)C#N,2.9176,63.86,-0.3065,-0.0525,0.2539,0.077859,26.665,-431.680217,-431.672626,-431.671682,-431.712946,9
33525,C#CC1(CCC1)C2CC2,0.6218,88.31,-0.2509,0.0504,0.3013,0.18179,35.211,-349.897234,-349.888186,-349.887242,-349.93086,9
33526,C#CC1(CCC1)C1CO1,1.0601,80.93,-0.2579,0.0445,0.3024,0.158011,33.373,-385.820432,-385.811644,-385.8107,-385.853982,9
33527,C#CC1(CCC1)N2CC2,0.6484,85.41,-0.2359,0.0397,0.2756,0.169941,34.23,-365.932931,-365.924079,-365.923135,-365.966377,9
33528,C#CC1(CCO1)C1CC1,1.6259,81.12,-0.2555,0.027,0.2824,0.157723,33.534,-385.820425,-385.811523,-385.810579,-385.854408,9
33529,C#CC1(CCO1)C1CN1,2.7658,77.37,-0.2433,0.0172,0.2605,0.146904,32.361,-401.860162,-401.851501,-401.850556,-401.893799,9
33530,C#CC1(CCO1)C1CO1,2.2652,73.84,-0.2546,0.0188,0.2734,0.133894,31.723,-421.740693,-421.732067,-421.731123,-421.774504,9
33531,C#CC1(COC1)C2CC2,1.4643,80.65,-0.2517,0.0393,0.291,0.158154,33.258,-385.815074,-385.806243,-385.805298,-385.848876,9
33532,C#CC1(COC1)C1CN1,1.892,77.15,-0.2491,0.0335,0.2825,0.147125,32.231,-401.85296,-401.844406,-401.843462,-401.886298,9
33533,C#CC1(COC1)C1CO1,2.6537,73.6,-0.2533,0.034,0.2873,0.134092,31.561,-421.735932,-421.727293,-421.726348,-421.76981,9
33534,C#CC1(COC1)N2CC2,2.482,77.94,-0.2455,0.0304,0.2759,0.146114,32.364,-401.849105,-401.840387,-401.839443,-401.883006,9
33535,C1CC(C1)(C#N)C2CC2,3.9749,82.85,-0.2827,0.032,0.3147,0.171631,33.06,-366.006171,-365.997452,-365.996508,-366.039755,9
33536,N#CC1(CCC1)C1CN1,3.4394,79.1,-0.26,0.0255,0.2854,0.160399,32.119,-382.043261,-382.034725,-382.033781,-382.076701,9
33537,N#CC1(CCC1)C1CO1,2.5008,75.6,-0.2854,0.025,0.3104,0.147775,31.259,-401.9283,-401.919853,-401.918909,-401.961756,9
33538,C1CC(C1)(C#N)N2CC2,2.7433,80.13,-0.2543,0.0222,0.2765,0.159642,32.199,-382.041171,-382.03262,-382.031676,-382.074559,9
33539,N#CC1(CCN1)C1CC1,3.0758,79.59,-0.2538,0.0212,0.275,0.160375,32.281,-382.047873,-382.039301,-382.038357,-382.081392,9
33540,N#CC1(CCN1)C1CN1,2.6503,76.29,-0.2542,0.0096,0.2638,0.149174,31.337,-398.08626,-398.077842,-398.076898,-398.119604,9
33541,N#CC1(CCN1)C1CO1,3.3921,72.5,-0.2583,0.013,0.2713,0.136355,30.583,-417.966488,-417.958135,-417.957191,-417.999906,9
33542,N#CC1(CCO1)C1CC1,4.2094,75.81,-0.2794,0.0075,0.2869,0.147609,31.41,-401.927079,-401.91858,-401.917636,-401.960671,9
33543,N#CC1(CCO1)C1CN1,5.0216,72.06,-0.2591,-0.0034,0.2556,0.136464,30.384,-417.965469,-417.95712,-417.956176,-417.999032,9
33544,N#CC1(CCO1)C1CO1,2.9915,68.57,-0.2779,-0.0015,0.2764,0.123545,29.719,-437.845944,-437.837657,-437.836713,-437.879542,9
33545,N#CC1(CNC1)C1CO1,3.4312,72.1,-0.2439,0.0221,0.2661,0.136647,30.344,-417.963744,-417.955425,-417.954481,-417.997156,9
33546,C1CN1C2(CNC2)C#N,3.6842,76.56,-0.2385,0.0198,0.2582,0.148479,31.292,-398.076529,-398.068091,-398.067147,-398.109925,9
33547,C1CC1C2(COC2)C#N,2.9121,75.48,-0.269,0.0193,0.2883,0.147865,31.19,-401.922013,-401.913503,-401.912559,-401.955741,9
33548,N#CC1(COC1)C1CN1,1.9848,71.99,-0.2661,0.0122,0.2783,0.136721,30.211,-417.959092,-417.950859,-417.949915,-417.992317,9
33549,N#CC1(COC1)C1CO1,2.2153,68.45,-0.2716,0.013,0.2846,0.123827,29.473,-437.84171,-437.833424,-437.83248,-437.87544,9
33550,C1CN1C2(COC2)C#N,2.3436,72.83,-0.2648,0.0117,0.2764,0.135732,30.385,-417.955313,-417.946889,-417.945945,-417.989146,9
33551,C#CC1(CCC=C1)C#C,0.9757,85.61,-0.2496,0.008,0.2576,0.134169,33.48,-347.490137,-347.481413,-347.480469,-347.523354,9
33552,C#CC1(CCC=C1)C#N,4.0493,80.28,-0.2698,-0.0101,0.2597,0.123965,31.316,-363.597649,-363.589297,-363.588353,-363.63069,9
33553,C#CC1(CNC=N1)C#C,3.2574,77.9,-0.2347,0.0132,0.2479,0.111441,31.892,-379.595865,-379.587413,-379.586469,-379.628854,9
33554,C#CC1(CNC=N1)C#N,5.8197,72.65,-0.2522,-0.0051,0.2472,0.101087,29.838,-395.702169,-395.69405,-395.693105,-395.735027,9
33555,C#CC1(COC=N1)C#C,1.607,73.64,-0.2634,0.0036,0.267,0.099004,30.588,-399.475279,-399.466944,-399.466,-399.508772,9
33556,C#CC1(COC=N1)C#N,4.0668,68.48,-0.286,-0.016,0.27,0.088685,28.498,-415.579868,-415.571889,-415.570945,-415.613175,9
33557,C#CC1(NCC=C1)C#N,3.34,77.29,-0.249,-0.0139,0.2351,0.112176,30.917,-379.633221,-379.624931,-379.623987,-379.666144,9
33558,C#CC1(C=CCO1)C#C,1.8205,79.27,-0.2531,-0.0008,0.2523,0.109569,31.999,-383.405413,-383.396855,-383.395911,-383.438774,9
33559,C#CC1(OCC=C1)C#N,4.5717,73.84,-0.2757,-0.0202,0.2555,0.099277,29.909,-399.510812,-399.502616,-399.501672,-399.54397,9
33560,C1CC(C=C1)(C#N)C#N,5.1296,74.98,-0.2904,-0.0285,0.2618,0.113583,29.298,-379.701669,-379.693647,-379.692703,-379.734599,9
33561,N#CC1(CNC=N1)C#N,6.878,67.47,-0.2706,-0.0236,0.2469,0.090609,27.916,-411.804867,-411.797054,-411.796109,-411.837606,9
33562,C1C(N=CO1)(C#N)C#N,4.6401,63.43,-0.3085,-0.0367,0.2718,0.078223,26.538,-431.680847,-431.673223,-431.672279,-431.713792,9
33563,C1C=CC(N1)(C#N)C#N,5.1458,71.95,-0.269,-0.0324,0.2366,0.101722,28.976,-395.736825,-395.728844,-395.7279,-395.76965,9
33564,C1C=CC(O1)(C#N)C#N,5.6189,68.52,-0.2974,-0.0401,0.2573,0.088827,27.962,-415.612552,-415.604693,-415.603749,-415.645477,9
33565,C#CC1(CCCC1)C#C,0.8784,86.4,-0.2553,0.0333,0.2886,0.158165,34.968,-348.69946,-348.690273,-348.689329,-348.733409,9
33566,C#CC1(CCCC1)C#N,3.8853,81.21,-0.2778,0.0138,0.2916,0.147859,32.866,-364.807186,-364.798294,-364.79735,-364.841368,9
33567,C#CC1(CCCN1)C#N,4.6058,77.89,-0.2494,0.0063,0.2557,0.136472,32.152,-380.844352,-380.835531,-380.834587,-380.87914,9
33568,C#CC1(CCCO1)C#C,1.9113,80.14,-0.2529,0.0143,0.2672,0.133731,33.429,-384.616764,-384.607843,-384.606898,-384.650727,9
33569,C#CC1(CCCO1)C#N,4.2803,74.92,-0.2763,-0.0053,0.271,0.123435,31.37,-400.722902,-400.714336,-400.713392,-400.756562,9
33570,C#CC1(CCOC1)C#C,1.2202,79.63,-0.2493,0.0278,0.2771,0.134125,33.292,-384.616559,-384.607591,-384.606646,-384.6504,9
33571,C#CC1(CCOC1)C#N,4.3021,74.5,-0.2736,0.0083,0.2819,0.124007,31.078,-400.72285,-400.714262,-400.713318,-400.75733,9
33572,C#CC1(COCO1)C#C,1.1608,73.04,-0.2641,0.0034,0.2675,0.110064,31.558,-420.537219,-420.528646,-420.527701,-420.570801,9
33573,C#CC1(COCO1)C#N,3.0223,67.92,-0.2862,-0.0186,0.2676,0.099678,29.532,-436.641325,-436.633074,-436.63213,-436.6749,9
33574,C#CC1(OCCO1)C#C,1.3261,73.3,-0.2621,0.0049,0.267,0.10962,31.731,-420.536159,-420.527524,-420.526579,-420.569968,9
33575,C#CC1(OCCO1)C#N,3.8199,68.05,-0.2907,-0.0142,0.2765,0.099248,29.734,-436.640525,-436.632191,-436.631247,-436.674198,9
33576,C1CCC(C1)(C#N)C#N,4.8842,75.95,-0.3266,-0.0084,0.3182,0.137546,30.847,-380.911398,-380.902862,-380.901918,-380.945281,9
33577,C1CC(NC1)(C#N)C#N,4.5837,72.92,-0.2717,-0.0149,0.2569,0.126004,30.229,-396.948378,-396.939868,-396.938924,-396.983075,9
33578,C1CC(OC1)(C#N)C#N,5.5677,69.72,-0.3031,-0.0284,0.2747,0.113023,29.41,-416.824931,-416.816712,-416.815768,-416.858417,9
33579,C1CNCC1(C#N)C#N,4.0815,73.2,-0.2649,-0.0113,0.2536,0.126425,30.077,-396.949802,-396.941451,-396.940507,-396.983791,9
33580,C1COCC1(C#N)C#N,4.1403,69.56,-0.2966,-0.0147,0.2819,0.113719,29.045,-416.825745,-416.817589,-416.816645,-416.859668,9
33581,C1C(OCO1)(C#N)C#N,4.154,62.88,-0.3127,-0.0405,0.2722,0.089229,27.617,-452.742018,-452.734122,-452.733177,-452.775145,9
33582,C1COC(O1)(C#N)C#N,5.6875,63.04,-0.3219,-0.0373,0.2846,0.088676,27.895,-452.74002,-452.732009,-452.731065,-452.773652,9
33583,C#CC12C3C1C1C3CC21,0.9834,83.31,-0.2268,0.0391,0.2659,0.136705,28.244,-347.44915,-347.442448,-347.441504,-347.479944,9
33584,C#CC12C3C1C1C3CN21,1.953,79.34,-0.2257,0.0236,0.2493,0.124933,27.362,-363.48025,-363.473684,-363.47274,-363.51095,9
33585,C#CC12C3C1C1C3OC21,1.8498,75.51,-0.2374,0.0335,0.2709,0.11266,26.72,-383.369512,-383.363066,-383.362122,-383.400178,9
33586,C#CC12C3C1N1C3CC21,1.3282,79.44,-0.2215,0.0304,0.2519,0.125166,27.292,-363.487586,-363.481,-363.480055,-363.518338,9
33587,C#CC12C3C1N1CC2C31,0.9877,79.85,-0.2151,0.0314,0.2466,0.125074,27.355,-363.48202,-363.475441,-363.474497,-363.512748,9
33588,C#CC12C3C4C(CC14)N23,2.0595,79.37,-0.2309,0.0295,0.2605,0.124942,27.338,-363.488661,-363.482085,-363.481141,-363.519378,9
33589,C#CC12C3C4CC1C4N23,2.112,79.05,-0.2299,0.0203,0.2502,0.12522,27.201,-363.49222,-363.48566,-363.484716,-363.522944,9
33590,C#CC12C3C4NC1C4N23,1.9516,75.53,-0.2273,0.0182,0.2455,0.113755,26.459,-379.526392,-379.519984,-379.51904,-379.557018,9
33591,C#CC12C3C4OC1C4N23,0.5827,71.5,-0.2456,0.0123,0.2579,0.101029,25.708,-399.410135,-399.403826,-399.402881,-399.440733,9
33592,N#CC12C3C1C1C3CC21,4.6253,77.19,-0.2635,0.0179,0.2814,0.12666,25.952,-363.556784,-363.550486,-363.549542,-363.587394,9
33593,N#CC12C3C1C1C3CN21,5.1293,73.26,-0.248,0.0012,0.2492,0.11479,25.142,-379.585849,-379.579671,-379.578727,-379.616369,9
33594,N#CC12C3C1C1C3NC21,5.4487,73.56,-0.2429,0.0166,0.2595,0.115239,25.211,-379.591433,-379.585283,-379.584339,-379.621948,9
33595,N#CC12C3C1C1C3OC21,4.6964,69.56,-0.2704,0.0113,0.2817,0.102561,24.451,-399.475946,-399.469896,-399.468952,-399.506429,9
33596,N#CC12C3C1N1C3CC21,3.4484,73.48,-0.2473,0.0081,0.2555,0.115021,25.067,-379.59385,-379.587653,-379.586708,-379.624424,9
33597,N#CC12C3C1N1CC2C31,3.5505,73.84,-0.242,0.0098,0.2519,0.114989,25.078,-379.58877,-379.582593,-379.581649,-379.619314,9
33598,N#CC12C3C4C(CC14)N23,5.2214,73.33,-0.257,0.0074,0.2644,0.114746,25.168,-379.594074,-379.587874,-379.58693,-379.624618,9
33599,N#CC12C3C4CC1C4N23,5.0939,72.99,-0.2569,-0.0022,0.2547,0.115009,25.039,-379.597216,-379.591031,-379.590087,-379.627768,9
33600,N#CC12C3C4NC1C4N23,5.4849,69.54,-0.2494,-0.0046,0.2448,0.103475,24.338,-395.630842,-395.624799,-395.623854,-395.661302,9
33601,N#CC12C3C4OC1C4N23,4.3236,65.61,-0.2767,-0.0109,0.2657,0.090753,23.579,-415.513786,-415.50784,-415.506896,-415.544216,9
33602,C#CC12C3C1C1CC3C21,0.9471,84.47,-0.2219,0.0391,0.2609,0.136857,28.181,-347.450259,-347.443553,-347.442608,-347.481069,9
33603,C#CC12C3C1C1CC3N21,2.091,80.62,-0.2299,0.0208,0.2508,0.125243,27.226,-363.487917,-363.481339,-363.480395,-363.518651,9
33604,C#CC12C3C1C1OC3C21,0.8527,75.83,-0.2354,0.032,0.2674,0.112759,26.679,-383.37046,-383.364015,-383.363071,-383.401124,9
33605,C#CC12C3C1N1CC3C21,1.6645,80.37,-0.223,0.0308,0.2538,0.125167,27.269,-363.481427,-363.474855,-363.473911,-363.512158,9
33606,C#CC12C3C4CC(C14)N23,2.006,80.54,-0.2269,0.0216,0.2485,0.125106,27.268,-363.490285,-363.483703,-363.482759,-363.521014,9
33607,N#CC12C3C1C1CC3C21,4.6668,78.1,-0.257,0.0179,0.2749,0.126822,25.898,-363.557658,-363.551348,-363.550404,-363.588297,9
33608,N#CC12C3C1C1CC3N21,5.2629,74.24,-0.2521,-0.0014,0.2507,0.115017,25.081,-379.592935,-379.586721,-379.585777,-379.623515,9
33609,N#CC12C3C1C1OC3C21,2.854,69.81,-0.2721,0.0105,0.2827,0.102649,24.432,-399.476817,-399.470759,-399.469814,-399.507317,9
33610,N#CC12C3C1N1CC3C21,4.5472,74.17,-0.2454,0.0087,0.2542,0.115032,25.056,-379.587412,-379.58122,-379.580276,-379.617978,9
33611,N#CC12C3C4CC(C14)N23,5.1013,74.24,-0.2549,-0.0007,0.2542,0.114891,25.119,-379.595132,-379.588917,-379.587972,-379.625702,9
33612,C#CC12C3C4C1CC2N34,1.4084,79.04,-0.2253,0.0263,0.2516,0.125064,27.34,-363.490975,-363.484384,-363.48344,-363.521721,9
33613,C#CC12C3C4C3C1CC24,0.7504,82.85,-0.2314,0.0365,0.2679,0.136723,28.284,-347.44934,-347.442635,-347.441691,-347.480126,9
33614,C#CC12C3C4C3C1OC24,1.6481,74.92,-0.2447,0.0255,0.2702,0.112681,26.736,-383.369207,-383.362764,-383.36182,-383.399861,9
33615,C#CC12C3C4C3N1CC24,1.7158,78.81,-0.2245,0.017,0.2415,0.124986,27.375,-363.479968,-363.47341,-363.472466,-363.51065,9
33616,C#CC12C3CC1C1C3N21,2.0726,78.8,-0.234,0.0152,0.2492,0.125245,27.236,-363.493109,-363.486539,-363.485595,-363.52384,9
33617,C#CC12C3NC1C1C3N21,1.8551,75.26,-0.2329,0.0124,0.2453,0.1139,26.424,-379.533356,-379.526946,-379.526001,-379.563984,9
33618,C#CC12C3OC1C1C3N21,0.2926,71.14,-0.2521,0.0044,0.2565,0.10104,25.729,-399.410588,-399.404272,-399.403327,-399.441192,9
33619,N#CC12C3C4C1CC2N34,3.2126,73.04,-0.2513,0.0046,0.2559,0.114868,25.182,-379.59669,-379.59047,-379.589526,-379.627266,9
33620,N#CC12C3C4C3C1CC24,4.4078,76.68,-0.2619,0.0152,0.2771,0.126615,26.072,-363.556332,-363.55001,-363.549065,-363.586943,9
33621,N#CC12C3C4C3C1NC24,5.2572,73.01,-0.2574,0.0118,0.2692,0.115342,25.252,-379.597177,-379.591015,-379.590071,-379.627682,9
33622,N#CC12C3C4C3C1OC24,4.2266,68.96,-0.2743,0.0028,0.2772,0.102465,24.589,-399.474522,-399.468444,-399.4675,-399.505008,9
33623,N#CC12C3C4C3N1CC24,4.7612,72.7,-0.2467,-0.0049,0.2418,0.114702,25.291,-379.584444,-379.578237,-379.577293,-379.614964,9
33624,N#CC12C3CC1C1C3N21,4.9722,72.62,-0.2566,-0.0073,0.2493,0.114997,25.124,-379.597448,-379.59124,-379.590296,-379.628008,9
33625,N#CC12C3NC1C1C3N21,5.4503,69.16,-0.2537,-0.0104,0.2433,0.103621,24.338,-395.636946,-395.630892,-395.629948,-395.667401,9
33626,N#CC12C3OC1C1C3N21,3.9543,65.14,-0.2763,-0.0193,0.257,0.090685,23.683,-415.513053,-415.507081,-415.506137,-415.543493,9
33627,C#CC12C3CC1=CCC23,1.4674,87.59,-0.2161,-0.0384,0.1777,0.135708,29.683,-347.420779,-347.413522,-347.412577,-347.452126,9
33628,C#CC12C3CC1=CCN23,1.4007,83.35,-0.2187,-0.0524,0.1663,0.123613,29.03,-363.449229,-363.442069,-363.441125,-363.480486,9
33629,C#CC12C3CC=C1CN23,1.2587,84.07,-0.2176,-0.0442,0.1734,0.123795,29.032,-363.453197,-363.446018,-363.445074,-363.484469,9
33630,C#CC12C3CN=C1NC23,2.9994,79.56,-0.2279,-0.0637,0.1642,0.111875,28.471,-379.494245,-379.487145,-379.4862,-379.525532,9
33631,C#CC12C3CN=C1OC23,3.3129,74.96,-0.225,-0.0679,0.1571,0.098757,28.127,-399.370082,-399.362965,-399.362021,-399.401418,9
33632,N#CC12C3CC1=CCC23,4.9215,81.4,-0.2345,-0.0561,0.1784,0.12564,27.431,-363.528028,-363.521169,-363.520225,-363.559186,9
33633,N#CC12C3CC1=CCN23,5.0537,77.24,-0.2379,-0.0709,0.167,0.113396,26.893,-379.554447,-379.547656,-379.546712,-379.58553,9
33634,N#CC12C3CC=C1CN23,4.8442,77.93,-0.2369,-0.0627,0.1742,0.113529,26.927,-379.557956,-379.55114,-379.550196,-379.589057,9
33635,N#CC12C3CN=C1NC23,2.855,73.74,-0.2512,-0.0837,0.1674,0.101653,26.311,-395.599111,-395.592388,-395.591443,-395.630219,9
33636,N#CC12C3CN=C1OC23,3.7296,69.3,-0.2477,-0.0885,0.1593,0.088494,26.003,-415.473541,-415.466793,-415.465849,-415.504701,9
33637,C#CC12C3C=CC1CN23,1.617,81.07,-0.2324,-0.0118,0.2206,0.125163,28.362,-363.529763,-363.522852,-363.521907,-363.560792,9
33638,C#CC12C3CC1C=CC23,0.709,84.71,-0.2253,0.0024,0.2277,0.136982,29.196,-347.494651,-347.48762,-347.486676,-347.525764,9
33639,C#CC12C3CC1N=CN23,1.8393,76.2,-0.2506,-0.0217,0.2289,0.113637,27.171,-379.591202,-379.584483,-379.583539,-379.622125,9
33640,C#CC12C3CN1C=NC23,1.872,76.32,-0.2405,-0.0201,0.2204,0.113646,27.197,-379.580576,-379.573841,-379.572896,-379.611518,9
33641,C#CC12C3OC1C=CC23,1.1048,77.03,-0.2315,-0.0139,0.2176,0.112563,27.854,-383.407855,-383.401047,-383.400102,-383.438843,9
33642,N#CC12C3C=CC1CN23,4.5743,74.79,-0.2559,-0.0309,0.225,0.114927,26.241,-379.63424,-379.627693,-379.626748,-379.6651,9
33643,N#CC12C3CC1C=CC23,4.3163,78.38,-0.247,-0.0158,0.2312,0.12694,26.92,-363.601674,-363.595045,-363.594101,-363.632597,9
33644,N#CC12C3CC1N=CN23,3.9407,70.19,-0.2738,-0.0416,0.2323,0.103349,25.079,-395.694646,-395.688286,-395.687341,-395.725401,9
33645,N#CC12C3CN1C=NC23,4.0822,70.2,-0.2613,-0.0396,0.2216,0.103381,25.07,-395.684336,-395.677968,-395.677024,-395.715107,9
33646,N#CC12C3NC1C=CC23,4.6867,75.16,-0.2517,-0.0249,0.2268,0.115472,26.203,-379.640905,-379.634417,-379.633473,-379.671727,9
33647,N#CC12C3OC1C=CC23,3.3903,71.01,-0.2596,-0.0328,0.2268,0.102385,25.659,-399.513255,-399.506826,-399.505882,-399.544072,9
33648,C#CC12C3CC1CC2C3,0.7081,86.76,-0.2389,0.0411,0.28,0.160481,30.56,-348.687552,-348.680153,-348.679209,-348.719017,9
33649,C#CC12C3CC1CN2C3,1.7618,82.84,-0.212,0.0231,0.2351,0.148867,29.567,-364.716637,-364.709431,-364.708487,-364.747937,9
33650,C#CC12C3CC1OC2C3,1.4291,79.38,-0.2464,0.0297,0.2761,0.136416,28.98,-384.609252,-384.602136,-384.601191,-384.64054,9
33651,C#CC12C3CN1CC2N3,1.7187,79.36,-0.2196,0.0175,0.2372,0.137444,28.946,-380.75238,-380.745306,-380.744362,-380.783591,9
33652,C#CC12C3CN1CC2O3,0.3865,75.7,-0.2206,0.0114,0.232,0.124639,28.055,-400.636383,-400.629434,-400.62849,-400.667538,9
33653,N#CC12C3CC1CC2C3,4.3433,80.6,-0.2766,0.0207,0.2973,0.150478,28.308,-364.795374,-364.788373,-364.787429,-364.826642,9
33654,N#CC12C3CC1CN2C3,4.8408,76.72,-0.2325,0.002,0.2345,0.138693,27.439,-380.822206,-380.815364,-380.81442,-380.853338,9
33655,N#CC12C3CC1NC2C3,4.8732,77.19,-0.2375,0.0158,0.2533,0.139122,27.549,-380.836216,-380.829366,-380.828422,-380.867372,9
33656,N#CC12C3CC1OC2C3,3.5333,73.45,-0.2646,0.0078,0.2725,0.126259,26.816,-400.715193,-400.70845,-400.707506,-400.746308,9
33657,N#CC12C3CN1CC2N3,3.6946,73.36,-0.2401,-0.0038,0.2363,0.127169,26.873,-396.857194,-396.850471,-396.849527,-396.888246,9
33658,N#CC12C3CN1CC2O3,3.4241,69.78,-0.2412,-0.0108,0.2304,0.114311,26.022,-416.739898,-416.733289,-416.732345,-416.770899,9
33659,C#CC12C3CC1CCC23,0.8806,86.76,-0.2257,0.0441,0.2698,0.160988,30.643,-348.711291,-348.703836,-348.702892,-348.742872,9
33660,C#CC12C3CC1CCN23,1.7656,82.91,-0.2366,0.0337,0.2703,0.149119,29.691,-364.74708,-364.739807,-364.738863,-364.778512,9
33661,C#CC12C3CC1COC23,1.213,79.53,-0.2271,0.0345,0.2616,0.13691,29.032,-384.627342,-384.62017,-384.619226,-384.658726,9
33662,C#CC12C3CC1OCC23,1.4864,79.83,-0.2335,0.037,0.2705,0.136954,29.05,-384.629875,-384.622692,-384.621748,-384.661279,9
33663,C#CC12C3CCC1CN23,2.016,82.94,-0.2259,0.025,0.251,0.149239,29.756,-364.746384,-364.739089,-364.738145,-364.777822,9
33664,C#CC12C3CCC1OC23,1.2591,79.07,-0.2278,0.0347,0.2625,0.136755,29.163,-384.627201,-384.619984,-384.61904,-384.65866,9
33665,C#CC12C3CN1CCC23,1.7191,83.03,-0.2275,0.0315,0.2591,0.149276,29.675,-364.740644,-364.733399,-364.732455,-364.772024,9
33666,C#CC12C3COC1CN23,0.5093,76.09,-0.2355,0.0167,0.2521,0.125156,28.179,-400.663162,-400.656132,-400.655187,-400.694436,9
33667,C#CC12C3NC1COC23,0.4288,75.7,-0.2192,0.0309,0.2501,0.125567,28.163,-400.663984,-400.65698,-400.656036,-400.695256,9
33668,C#CC12C3OC1COC23,1.3241,71.97,-0.2296,0.0245,0.2541,0.112492,27.572,-420.537796,-420.530867,-420.529923,-420.569051,9
33669,N#CC12C3CC1CCC23,4.5134,80.64,-0.2641,0.0236,0.2877,0.151004,28.329,-364.819423,-364.81238,-364.811436,-364.850813,9
33670,N#CC12C3CC1CCN23,4.9668,76.92,-0.2642,0.0122,0.2764,0.138971,27.521,-380.853259,-380.84636,-380.845416,-380.88452,9
33671,N#CC12C3CC1COC23,3.775,73.6,-0.2533,0.0132,0.2664,0.126831,26.774,-400.734189,-400.727412,-400.726468,-400.765394,9
33672,N#CC12C3CC1OCC23,4.2196,73.86,-0.2613,0.0157,0.277,0.126892,26.786,-400.736745,-400.729963,-400.729019,-400.767962,9
33673,N#CC12C3CCC1CN23,4.9427,76.87,-0.2519,0.0034,0.2553,0.139099,27.566,-380.85208,-380.845168,-380.844224,-380.883336,9
33674,N#CC12C3CCC1NC23,4.9255,76.94,-0.2408,0.0194,0.2602,0.139658,27.515,-380.856775,-380.849888,-380.848944,-380.888053,9
33675,N#CC12C3CCC1OC23,3.604,73.24,-0.2544,0.0125,0.2668,0.126643,26.921,-400.733721,-400.726899,-400.725955,-400.764999,9
33676,N#CC12C3CN1CCC23,4.995,76.95,-0.2473,0.0098,0.2571,0.139161,27.463,-380.84695,-380.840093,-380.839149,-380.878153,9
33677,N#CC12C3CNC1CN23,5.2746,73.73,-0.2361,0.0013,0.2374,0.12768,26.884,-396.888221,-396.881446,-396.880502,-396.919359,9
33678,N#CC12C3COC1CN23,3.9857,70.15,-0.2616,-0.0057,0.2559,0.114946,26.028,-416.767455,-416.760802,-416.759858,-416.798548,9
33679,N#CC12C3NC1CNC23,5.0124,73.3,-0.2245,0.0145,0.239,0.128124,26.947,-396.892246,-396.885457,-396.884513,-396.923436,9
33680,N#CC12C3NC1COC23,3.7618,69.94,-0.2394,0.0086,0.248,0.115409,25.961,-416.769907,-416.763285,-416.762341,-416.801005,9
33681,N#CC12C3NCC1OC23,3.6141,69.54,-0.2329,0.0072,0.2401,0.115166,26.289,-416.76817,-416.761452,-416.760508,-416.799364,9
33682,N#CC12C3OC1COC23,2.4437,66.34,-0.2508,0.0013,0.2521,0.102289,25.397,-436.643021,-436.636467,-436.635522,-436.674108,9
33683,C#CC12C3C4CN1C2C34,1.9463,79.06,-0.2253,0.0267,0.252,0.125229,27.563,-363.519521,-363.512909,-363.511965,-363.550263,9
33684,C#CC12C3CC4C(C13)N24,2.2283,79.35,-0.2248,0.0255,0.2503,0.125292,27.548,-363.522117,-363.515477,-363.514532,-363.552896,9
33685,C#CC12C3CC4C(C14)C23,1.0651,83.0,-0.2137,0.0403,0.254,0.137017,28.52,-347.481217,-347.474447,-347.473503,-347.512063,9
33686,C#CC12C3C4CC1N2C34,2.0161,78.97,-0.2238,0.021,0.2448,0.125248,27.574,-363.521446,-363.514808,-363.513864,-363.552213,9
33687,C#CC12C3CC4C1N4C23,1.5936,79.08,-0.2206,0.0316,0.2522,0.125377,27.532,-363.522788,-363.516143,-363.515199,-363.553587,9
33688,C#CC12C3CN4C(C13)C24,1.177,79.28,-0.2216,0.0316,0.2532,0.125373,27.535,-363.521517,-363.514888,-363.513944,-363.552289,9
33689,C#CC12C3OC4C(C14)C23,1.237,74.97,-0.2233,0.032,0.2553,0.112955,26.899,-383.396684,-383.390211,-383.389267,-383.427361,9
33690,N#CC12C3C4CN1C2C34,5.2294,72.99,-0.2528,0.0047,0.2575,0.115051,25.378,-379.625329,-379.619094,-379.61815,-379.655896,9
33691,N#CC12C3CC4C(C13)N24,5.419,73.16,-0.2524,0.0031,0.2555,0.11514,25.325,-379.627834,-379.621586,-379.620641,-379.658428,9
33692,N#CC12C3CC4C(C14)C23,4.7104,76.83,-0.2433,0.0194,0.2627,0.127001,26.193,-363.58911,-363.582755,-363.581811,-363.619765,9
33693,N#CC12C3C4CC1N2C34,5.0799,72.89,-0.2513,-0.001,0.2502,0.115044,25.389,-379.626743,-379.620485,-379.619541,-379.657333,9
33694,N#CC12C3CC4C1N4C23,4.0277,73.09,-0.2482,0.0097,0.2579,0.115257,25.282,-379.629271,-379.623023,-379.622078,-379.659886,9
33695,N#CC12C3CN4C(C13)C24,3.7166,73.26,-0.2503,0.0104,0.2607,0.115282,25.256,-379.628416,-379.622188,-379.621244,-379.659006,9
33696,N#CC12C3OC4C(C14)C23,4.2357,69.04,-0.2558,0.0102,0.266,0.102866,24.609,-399.503416,-399.497347,-399.496402,-399.533909,9
33697,C#CC12C=CC3C1CC23,0.6584,83.21,-0.2255,-0.0008,0.2247,0.136386,29.101,-347.463467,-347.456545,-347.455601,-347.494374,9
33698,C#CC12C=CC3C1CN23,1.6767,79.59,-0.2206,-0.0153,0.2054,0.124641,28.341,-363.490151,-363.48334,-363.482396,-363.520969,9
33699,C#CC12C=CC3C1OC23,1.8768,75.63,-0.2379,-0.016,0.2219,0.111501,28.161,-383.37143,-383.364579,-383.363635,-383.402371,9
33700,N#CC12C=CC3C1CC23,4.2398,77.39,-0.2454,-0.0189,0.2265,0.126214,26.951,-363.571034,-363.564477,-363.563533,-363.601773,9
33701,N#CC12C=CC3C1CN23,4.446,73.8,-0.2418,-0.0343,0.2076,0.114373,26.256,-379.595365,-379.588909,-379.587964,-379.626014,9
33702,N#CC12C=CC3C1NC23,5.4841,73.89,-0.2535,-0.0278,0.2258,0.114595,26.324,-379.600907,-379.594427,-379.593482,-379.631619,9
33703,N#CC12C=CC3C1OC23,4.8813,69.93,-0.2596,-0.0351,0.2244,0.101296,26.018,-399.477534,-399.471055,-399.470111,-399.508284,9
33704,C#CC12C=CC3CC1C23,1.0429,83.91,-0.2207,0.0087,0.2294,0.136673,29.317,-347.490891,-347.483877,-347.482933,-347.521895,9
33705,C#CC12C=CC3CC1N23,1.9688,79.78,-0.2195,-0.0063,0.2132,0.124969,28.423,-363.532508,-363.5256,-363.524656,-363.563463,9
33706,C#CC12C=CC3CN1C23,1.9351,80.7,-0.2294,-0.0086,0.2208,0.124785,28.531,-363.525644,-363.518731,-363.517787,-363.556577,9
33707,C#CC12C=CC3OC1C23,1.1019,77.15,-0.2204,-0.0102,0.2102,0.112121,28.22,-383.406585,-383.39971,-383.398765,-383.437525,9
33708,C#CC12N=CN3CC1C23,2.097,75.48,-0.231,-0.0152,0.2158,0.113285,27.334,-379.57655,-379.569826,-379.568881,-379.607391,9
33709,N#CC12C=CC3CC1C23,4.5726,77.93,-0.2446,-0.0094,0.2352,0.126572,27.072,-363.598669,-363.59205,-363.591105,-363.629483,9
33710,N#CC12C=CC3CC1N23,5.2002,73.89,-0.2418,-0.0254,0.2164,0.114746,26.278,-379.638234,-379.631702,-379.630757,-379.669001,9
33711,N#CC12C=CC3CN1C23,5.4298,74.64,-0.2538,-0.0277,0.2261,0.11461,26.35,-379.631558,-379.62503,-379.624086,-379.6623,9
33712,N#CC12C=CC3NC1C23,4.4716,74.28,-0.2388,-0.0164,0.2223,0.114767,26.629,-379.626557,-379.620012,-379.619068,-379.657315,9
33713,N#CC12C=CC3OC1C23,3.752,71.36,-0.2474,-0.029,0.2184,0.101943,26.032,-399.513394,-399.506891,-399.505947,-399.544164,9
33714,N#CC12N=CN3CC1C23,4.7007,69.74,-0.2565,-0.0348,0.2216,0.103044,25.188,-395.681678,-395.675328,-395.674384,-395.712331,9
33715,C#CC12CC(C1)(C2)C#C,0.0004,89.8,-0.255,0.0295,0.2846,0.134573,32.491,-347.442187,-347.434014,-347.43307,-347.474573,9
33716,C#CC12CC(C1)(C2)C#N,3.8155,83.51,-0.2763,0.0112,0.2876,0.124457,30.31,-363.548434,-363.540634,-363.53969,-363.580652,9
33717,C#CC12CC(C1)(N2)C#C,1.536,86.29,-0.2462,0.0116,0.2578,0.122893,31.833,-363.473034,-363.464949,-363.464004,-363.505375,9
33718,C#CC12CC(C1)(N2)C#N,4.2515,80.06,-0.2666,-0.008,0.2586,0.112668,29.715,-379.577299,-379.569573,-379.568628,-379.609477,9
33719,C#CC12CC(C1)(O2)C#C,1.9384,82.38,-0.2462,-0.0025,0.2438,0.109588,31.521,-383.349299,-383.34122,-383.340276,-383.381643,9
33720,C#CC12CC(C1)(O2)C#N,4.6284,76.25,-0.2688,-0.0233,0.2455,0.099283,29.447,-399.451797,-399.44407,-399.443126,-399.483977,9
33721,N#CC12CC(C1)(C2)C#N,0.0019,77.35,-0.3244,-0.0077,0.3167,0.114239,28.227,-379.652726,-379.645276,-379.644331,-379.684781,9
33722,N#CC12CC(C1)(N2)C#N,1.9045,73.93,-0.2893,-0.0284,0.2608,0.102363,27.679,-395.679396,-395.672012,-395.671068,-395.71141,9
33723,N#CC12CC(C1)(O2)C#N,2.8674,70.19,-0.2936,-0.0452,0.2483,0.088896,27.453,-415.551869,-415.54448,-415.543536,-415.583884,9
33724,C#CC12CC(C1)C1CC21,0.7753,85.5,-0.2464,0.0466,0.2931,0.160939,30.565,-348.683047,-348.675865,-348.674921,-348.714228,9
33725,C#CC12CC(C1)C1CN21,1.7781,82.15,-0.2344,0.0422,0.2766,0.148997,29.742,-364.718918,-364.711869,-364.710925,-364.749997,9
33726,C#CC12CC(C1)C1NC21,1.7363,82.12,-0.2293,0.0459,0.2752,0.149418,29.77,-364.724596,-364.717555,-364.71661,-364.755691,9
33727,C#CC12CC(C1)C1OC21,1.8688,77.81,-0.2503,0.0384,0.2887,0.136631,29.031,-384.607981,-384.601026,-384.600082,-384.639052,9
33728,C#CC12CC(C1)N1CC21,1.0573,82.04,-0.2329,0.0398,0.2726,0.149044,29.759,-364.720275,-364.713205,-364.712261,-364.751401,9
33729,C#CC12CC(N1)C1OC21,3.1758,74.64,-0.2369,0.0218,0.2586,0.124881,28.318,-400.635554,-400.6287,-400.627756,-400.66657,9
33730,C#CC12CC(O1)C1CC21,1.7952,78.12,-0.2539,0.0181,0.2719,0.136375,29.224,-384.606023,-384.599025,-384.59808,-384.6371,9
33731,C#CC12CC(O1)C1NC21,3.2227,74.93,-0.2336,0.0164,0.25,0.124694,28.477,-400.637391,-400.630506,-400.629562,-400.668415,9
33732,C#CC12CC(O1)C1OC21,3.1325,70.74,-0.2501,0.0082,0.2584,0.111992,27.674,-420.519529,-420.512745,-420.511801,-420.550519,9
33733,N#CC12CC(C1)C1CC21,4.364,79.72,-0.2742,0.0266,0.3008,0.15085,28.38,-364.791214,-364.784415,-364.783471,-364.822202,9
33734,N#CC12CC(C1)C1CN21,5.0119,76.4,-0.2545,0.0219,0.2764,0.138786,27.636,-380.825624,-380.818938,-380.817994,-380.856525,9
33735,N#CC12CC(C1)C1NC21,4.7736,76.38,-0.2485,0.0256,0.2741,0.13927,27.608,-380.83258,-380.825914,-380.82497,-380.86349,9
33736,N#CC12CC(C1)C1OC21,4.3932,72.16,-0.2773,0.0173,0.2947,0.126434,26.901,-400.71491,-400.70832,-400.707376,-400.745802,9
33737,N#CC12CC(C1)N1CC21,3.2938,76.39,-0.2512,0.019,0.2702,0.138861,27.621,-380.827309,-380.820608,-380.819664,-380.858252,9
33738,N#CC12CC(N1)C1CC21,4.2515,76.44,-0.2535,0.0098,0.2633,0.13908,27.724,-380.82727,-380.820573,-380.819629,-380.858185,9
33739,N#CC12CC(N1)C1NC21,5.0346,73.3,-0.2385,0.0077,0.2462,0.127295,27.035,-396.85803,-396.851433,-396.850489,-396.888901,9
33740,N#CC12CC(N1)C1OC21,4.8954,69.04,-0.2586,-0.0007,0.2579,0.114556,26.271,-416.740255,-416.733749,-416.732804,-416.7711,9
33741,N#CC12CC(O1)C1CC21,4.6763,72.45,-0.2791,-0.0042,0.2749,0.126045,27.188,-400.71045,-400.703798,-400.702854,-400.741357,9
33742,N#CC12CC(O1)C1NC21,5.6032,69.3,-0.2526,-0.0061,0.2465,0.114311,26.471,-416.741563,-416.735018,-416.734074,-416.772421,9
33743,N#CC12CC(O1)C1OC21,5.1574,65.18,-0.2741,-0.0151,0.259,0.101595,25.678,-436.622582,-436.616134,-436.61519,-436.653409,9
33744,N#CC12CN(C1)C1CC21,3.1609,76.12,-0.2457,0.0161,0.2618,0.138997,27.612,-380.813082,-380.806392,-380.805447,-380.844022,9
33745,C#CC12CC(C1)C21CC1,0.5533,87.65,-0.2561,0.0412,0.2973,0.158899,32.25,-348.653476,-348.64553,-348.644586,-348.685583,9
33746,C#CC12CC(C1)C21CN1,1.141,83.82,-0.2411,0.0334,0.2745,0.147852,31.272,-364.696612,-364.688842,-364.687898,-364.728606,9
33747,C#CC12CC(C1)C21CO1,1.7383,80.21,-0.2497,0.0387,0.2884,0.135133,30.536,-384.579528,-384.571868,-384.570924,-384.611443,9
33748,C#CC12CC(N1)C21CN1,1.4196,80.46,-0.2419,0.0181,0.2601,0.136121,30.631,-380.725827,-380.718132,-380.717188,-380.757807,9
33749,C#CC12CC(N1)C21CO1,1.0195,76.88,-0.2469,0.0211,0.268,0.123409,29.892,-400.608718,-400.601135,-400.600191,-400.640617,9
33750,C#CC12CC(O1)C21CC1,1.9496,80.24,-0.237,0.0126,0.2497,0.134093,31.243,-384.560537,-384.552672,-384.551728,-384.592668,9
33751,C#CC12CC(O1)C21CN1,1.5995,76.55,-0.2464,0.0047,0.2511,0.122976,30.273,-400.602849,-400.595158,-400.594214,-400.634859,9
33752,C#CC12CC(O1)C21CO1,0.2683,73.07,-0.2531,0.0053,0.2585,0.110269,29.51,-420.485718,-420.47814,-420.477196,-420.517657,9
33753,C#CC12CN(C1)C21CC1,1.3064,83.53,-0.2441,0.0322,0.2763,0.147171,31.471,-364.679065,-364.67124,-364.670296,-364.711099,9
33754,N#CC12CC(C1)C21CC1,4.1635,81.88,-0.2874,0.0208,0.3082,0.148764,30.115,-364.760352,-364.752774,-364.75183,-364.792285,9
33755,N#CC12CC(C1)C21CN1,3.0547,78.16,-0.2582,0.0124,0.2707,0.137594,29.193,-380.802769,-380.795351,-380.794407,-380.834597,9
33756,N#CC12CC(C1)C21CO1,4.4303,74.57,-0.277,0.0176,0.2946,0.124937,28.421,-400.685489,-400.678191,-400.677247,-400.717232,9
33757,N#CC12CC(N1)C21CC1,4.2633,78.55,-0.2584,0.0049,0.2633,0.136971,29.511,-380.788133,-380.780626,-380.779681,-380.820045,9
33758,N#CC12CC(N1)C21CN1,2.8977,74.85,-0.2618,-0.0036,0.2582,0.125773,28.607,-396.830008,-396.82266,-396.821716,-396.861813,9
33759,N#CC12CC(N1)C21CO1,3.9719,71.28,-0.269,-0.0009,0.2681,0.113094,27.846,-416.712632,-416.7054,-416.704456,-416.744357,9
33760,N#CC12CC(O1)C21CC1,4.5016,74.59,-0.2598,-0.0093,0.2505,0.12378,29.205,-400.663604,-400.656093,-400.655149,-400.695549,9
33761,N#CC12CC(O1)C21CN1,2.9545,71.02,-0.2699,-0.0175,0.2524,0.112536,28.298,-416.705267,-416.697912,-416.696968,-416.737115,9
33762,N#CC12CC(O1)C21CO1,3.7871,67.52,-0.2778,-0.0173,0.2605,0.099892,27.499,-436.587692,-436.580458,-436.579514,-436.619459,9
33763,N#CC12CN(C1)C21CC1,2.3664,77.94,-0.2622,0.0112,0.2734,0.136863,29.454,-380.784685,-380.777195,-380.77625,-380.816566,9
33764,C#CC12CC(C1)C=CC2,0.5295,86.16,-0.237,0.0133,0.2503,0.160569,31.384,-348.720766,-348.71321,-348.712265,-348.752263,9
33765,C#CC12CC(C1)N=CO2,1.891,74.49,-0.2515,0.0057,0.2572,0.125348,28.585,-400.705161,-400.698105,-400.69716,-400.736333,9
33766,C#CC12CC(O1)C=CC2,1.7702,78.7,-0.2388,-0.0053,0.2335,0.136219,29.992,-384.638897,-384.631544,-384.630599,-384.670288,9
33767,N#CC12CC(C1)C=CC2,4.083,80.39,-0.2525,-0.0031,0.2494,0.150475,29.209,-364.829069,-364.821891,-364.820947,-364.860375,9
33768,N#CC12CC(C1)N=CO2,2.5017,68.96,-0.2736,-0.0144,0.2591,0.114989,26.574,-416.808928,-416.802214,-416.80127,-416.839924,9
33769,N#CC12CC(N1)C=CC2,3.8542,76.93,-0.2482,-0.0126,0.2356,0.138837,28.584,-380.860846,-380.853771,-380.852827,-380.89208,9
33770,N#CC12CC(O1)C=CC2,4.547,73.0,-0.2592,-0.0246,0.2346,0.125941,27.939,-400.743916,-400.736914,-400.73597,-400.775128,9
33771,C#CC12CC(C1)CC=C2,0.9422,86.66,-0.2343,0.0121,0.2463,0.160508,31.41,-348.720354,-348.712793,-348.711849,-348.751859,9
33772,C#CC12CC(C1)OC=N2,2.1546,74.46,-0.2478,0.005,0.2528,0.125345,28.632,-400.705326,-400.698267,-400.697323,-400.736497,9
33773,C#CC12CC(CC=C1)O2,1.833,79.27,-0.2409,-0.0084,0.2325,0.136169,30.018,-384.638595,-384.631237,-384.630293,-384.669988,9
33774,N#CC12CC(C1)CC=C2,4.5212,80.86,-0.2549,-0.006,0.2489,0.150407,29.228,-364.828724,-364.821546,-364.820602,-364.86003,9
33775,N#CC12CC(C1)OC=N2,4.8278,68.9,-0.2732,-0.015,0.2582,0.115128,26.512,-416.811871,-416.805181,-416.804237,-416.842852,9
33776,N#CC12CC(CC=C1)N2,5.0793,77.0,-0.2465,-0.0197,0.2268,0.138986,28.519,-380.866244,-380.859188,-380.858243,-380.89747,9
33777,N#CC12CC(CC=C1)O2,4.9588,73.47,-0.2615,-0.0286,0.233,0.125893,27.953,-400.743589,-400.73659,-400.735646,-400.774792,9
33778,N#CC12CN(C1)CC=C2,3.7891,77.28,-0.2349,-0.0139,0.221,0.138607,28.433,-380.85325,-380.8462,-380.845256,-380.884476,9
33779,C#CC12CC(C1)CCC2,0.8545,88.23,-0.2519,0.0509,0.3028,0.184689,32.82,-349.927689,-349.919728,-349.918784,-349.959651,9
33780,C#CC12CC(C1)CCO2,1.7957,81.4,-0.2394,0.0428,0.2822,0.160235,31.415,-385.841633,-385.833947,-385.833003,-385.873355,9
33781,C#CC12CC(C1)COC2,1.2755,81.61,-0.2481,0.0431,0.2913,0.160567,31.197,-385.845384,-385.837664,-385.836719,-385.877212,9
33782,C#CC12CC(C1)OCC2,0.7504,81.17,-0.2422,0.0442,0.2864,0.160432,31.429,-385.844168,-385.83645,-385.835505,-385.875953,9
33783,C#CC12CC(C1)OCO2,1.5894,74.06,-0.2493,0.0333,0.2827,0.13622,29.873,-421.762501,-421.755125,-421.754181,-421.793976,9
33784,C#CC12CC(CCC1)O2,1.8273,81.04,-0.2408,0.0272,0.268,0.160362,31.432,-385.852324,-385.844585,-385.843641,-385.884138,9
33785,C#CC12CC(COC1)O2,1.2401,74.45,-0.2399,0.0183,0.2582,0.136236,29.814,-421.767526,-421.760042,-421.759098,-421.799178,9
33786,C#CC12CN(C1)CCO2,0.5299,77.89,-0.2182,0.0357,0.2539,0.148487,30.578,-401.866789,-401.859202,-401.858258,-401.898502,9
33787,N#CC12CC(C1)CCC2,4.4074,82.49,-0.2965,0.0315,0.3281,0.174611,30.643,-366.036583,-366.029,-366.028056,-366.068359,9
33788,N#CC12CC(C1)CCN2,4.84,79.11,-0.2339,0.0286,0.2625,0.163071,30.151,-382.07089,-382.063445,-382.062501,-382.102491,9
33789,N#CC12CC(C1)CCO2,5.1548,75.76,-0.2628,0.0231,0.2859,0.150017,29.342,-401.948306,-401.940971,-401.940027,-401.979858,9
33790,N#CC12CC(C1)COC2,3.9525,75.99,-0.2693,0.0227,0.292,0.15045,29.041,-401.952781,-401.945443,-401.944499,-401.984404,9
33791,N#CC12CC(C1)OCC2,2.92,75.57,-0.2586,0.024,0.2827,0.150325,29.261,-401.952007,-401.944671,-401.943726,-401.983594,9
33792,N#CC12CC(C1)OCO2,3.7194,68.59,-0.2689,0.0129,0.2818,0.125951,27.818,-437.867733,-437.86071,-437.859765,-437.899031,9
33793,N#CC12CC(CCC1)N2,5.033,78.83,-0.2471,0.0223,0.2694,0.163062,29.975,-382.076903,-382.069445,-382.068501,-382.108579,9
33794,N#CC12CC(CCC1)O2,4.8362,75.38,-0.2639,0.006,0.2699,0.150096,29.377,-401.95807,-401.950683,-401.949739,-401.989703,9
33795,N#CC12CC(CNC1)N2,5.0744,76.01,-0.2361,0.0208,0.2569,0.151456,29.376,-398.113567,-398.10622,-398.105276,-398.14512,9
33796,N#CC12CC(CNC1)O2,4.6626,72.47,-0.2384,0.0041,0.2425,0.138598,28.748,-417.99416,-417.986906,-417.985962,-418.025639,9
33797,N#CC12CC(COC1)N2,4.0963,72.43,-0.2506,0.0131,0.2636,0.138873,28.341,-417.99168,-417.984474,-417.983529,-418.023204,9
33798,N#CC12CC(COC1)O2,3.9304,68.92,-0.2616,-0.0039,0.2577,0.125901,27.791,-437.871559,-437.864428,-437.863484,-437.903019,9
33799,N#CC12CN(C1)CCC2,3.8357,78.99,-0.2285,0.0234,0.2519,0.162788,29.873,-382.062093,-382.054576,-382.053632,-382.093916,9
33800,N#CC12CN(C1)CCN2,4.0542,75.66,-0.2212,0.0199,0.2411,0.151244,29.375,-398.095488,-398.088125,-398.08718,-398.127096,9
33801,N#CC12CN(C1)CCO2,4.138,72.38,-0.2372,0.0154,0.2526,0.13827,28.527,-417.972184,-417.964951,-417.964006,-418.003714,9
33802,C#CC12CC(C=C1)C=C2,0.7913,82.41,-0.2282,-0.0096,0.2186,0.136912,29.676,-347.507143,-347.500133,-347.499189,-347.53808,9
33803,C#CC12OC(C=C1)C=C2,1.8866,74.44,-0.2263,-0.0245,0.2018,0.112034,28.599,-383.417724,-383.410845,-383.409901,-383.4486,9
33804,N#CC12CC(C=C1)C=C2,4.4029,76.7,-0.2457,-0.0269,0.2188,0.126725,27.528,-363.615135,-363.608497,-363.607553,-363.645885,9
33805,N#CC12NC(C=C1)C=C2,4.6978,72.63,-0.2361,-0.0361,0.1999,0.114973,27.019,-379.64559,-379.639019,-379.638074,-379.676298,9
33806,N#CC12OC(C=C1)C=C2,4.9847,68.89,-0.2458,-0.0431,0.2027,0.101717,26.529,-399.522505,-399.515985,-399.51504,-399.553191,9
33807,C#CC12CC1(CC2)C#C,0.6878,88.89,-0.2249,0.0102,0.2351,0.13387,33.521,-347.465082,-347.456484,-347.45554,-347.498,9
33808,C#CC12CC1(CC2)C#N,4.1267,82.69,-0.2517,-0.009,0.2426,0.123868,31.196,-363.57125,-363.563066,-363.562122,-363.603973,9
33809,C#CC12CC1(CN2)C#N,4.24,79.39,-0.2501,-0.0161,0.234,0.112382,30.425,-379.604871,-379.596861,-379.595917,-379.637437,9
33810,C#CC12CC1(CO2)C#N,2.6376,75.82,-0.2559,-0.0256,0.2302,0.099544,29.628,-399.480696,-399.472785,-399.471841,-399.513242,9
33811,C#CC12CC1(NC2)C#N,3.5157,79.65,-0.2366,-0.0184,0.2182,0.112301,30.612,-379.601173,-379.593089,-379.592145,-379.633832,9
33812,C#CC12CC1(OC2)C#C,1.3254,81.76,-0.2292,-0.0055,0.2237,0.109657,31.893,-383.375952,-383.367644,-383.366699,-383.408686,9
33813,C#CC12CC1(OC2)C#N,4.3114,75.58,-0.2559,-0.027,0.2288,0.099433,29.724,-399.478482,-399.470556,-399.469612,-399.511032,9
33814,C#CC12CCC1(N2)C#C,1.9001,85.01,-0.2363,0.0032,0.2395,0.122371,32.529,-363.502664,-363.49427,-363.493326,-363.535442,9
33815,C#CC12CCC1(N2)C#N,4.8693,78.97,-0.2636,-0.0171,0.2465,0.112169,30.357,-379.607438,-379.599419,-379.598475,-379.640044,9
33816,C#CC12CCC1(O2)C#C,1.9011,81.45,-0.2385,-0.006,0.2325,0.109403,31.955,-383.383255,-383.374924,-383.37398,-383.416015,9
33817,C#CC12CCC1(O2)C#N,4.132,75.55,-0.2659,-0.0273,0.2386,0.099154,29.826,-399.485888,-399.477927,-399.476983,-399.518465,9
33818,N#CC12CC1(CC2)C#N,5.8218,76.66,-0.2884,-0.0292,0.2592,0.113629,29.071,-379.674776,-379.666964,-379.66602,-379.707302,9
33819,N#CC12CC1(NC2)C#N,4.4371,73.7,-0.2624,-0.0392,0.2232,0.102073,28.469,-395.704231,-395.696526,-395.695582,-395.736685,9
33820,N#CC12CC1(OC2)C#N,4.6188,69.79,-0.2873,-0.0481,0.2392,0.089165,27.617,-415.58036,-415.572798,-415.571854,-415.61272,9
33821,N#CC12CCC1(N2)C#N,6.5373,73.02,-0.3018,-0.0386,0.2632,0.101885,28.305,-395.709348,-395.701683,-395.700739,-395.741763,9
33822,N#CC12CCC1(O2)C#N,5.3273,69.76,-0.3004,-0.05,0.2504,0.088714,27.856,-415.585488,-415.577854,-415.57691,-415.617908,9
33823,C#CC12CC1C1(CC1)C2,0.793,89.0,-0.2283,0.0402,0.2685,0.158349,33.123,-348.679548,-348.671286,-348.670342,-348.712062,9
33824,C#CC12CC1C1(CC1)O2,1.7718,81.78,-0.2289,0.0174,0.2462,0.133775,31.788,-384.593575,-384.585566,-384.584622,-384.625868,9
33825,C#CC12CC1C1(CO1)C2,1.3136,81.18,-0.2405,0.0313,0.2718,0.13448,31.37,-384.605608,-384.59764,-384.596695,-384.637964,9
33826,C#CC12CC3(CC3)C1N2,1.9623,85.11,-0.2397,0.0322,0.2719,0.147028,32.141,-364.719342,-364.711251,-364.710307,-364.751748,9
33827,C#CC12CC3(CC3)C1O2,1.9449,81.68,-0.2412,0.0199,0.2611,0.134025,31.583,-384.598111,-384.590076,-384.589131,-384.630511,9
33828,C#CC12CC3(CN3)C1N2,2.6248,81.05,-0.2447,0.0279,0.2726,0.135801,31.188,-380.760407,-380.752478,-380.751533,-380.792742,9
33829,C#CC12CC3(CN3)C1O2,2.8743,77.6,-0.2442,0.0154,0.2595,0.122783,30.633,-400.638213,-400.630351,-400.629406,-400.670506,9
33830,C#CC12CC3(CO3)C1N2,2.1064,77.32,-0.2528,0.0227,0.2755,0.123052,30.426,-400.643939,-400.636124,-400.63518,-400.676219,9
33831,C#CC12CC3(CO3)C1O2,3.1376,73.85,-0.2495,0.0102,0.2597,0.110032,29.857,-420.520774,-420.513034,-420.51209,-420.552997,9
33832,C#CC12CN1C1(CC1)C2,1.5665,85.09,-0.2342,0.0203,0.2545,0.146497,32.262,-364.717175,-364.709074,-364.70813,-364.749518,9
33833,N#CC12CC1C1(CC1)C2,4.4159,82.87,-0.2633,0.0196,0.283,0.148364,30.807,-364.787362,-364.779513,-364.778569,-364.819671,9
33834,N#CC12CC1C1(CC1)N2,4.9468,79.38,-0.2399,0.0086,0.2485,0.136578,30.28,-380.822674,-380.814956,-380.814012,-380.854832,9
33835,N#CC12CC1C1(CC1)O2,4.6681,75.78,-0.2536,-0.0052,0.2484,0.123554,29.628,-400.697879,-400.690242,-400.689297,-400.730003,9
33836,N#CC12CC1C1(CN1)C2,3.8368,79.33,-0.2572,0.0145,0.2718,0.137194,29.863,-380.82952,-380.821846,-380.820902,-380.861713,9
33837,N#CC12CC1C1(CO1)C2,2.8161,75.22,-0.2786,0.0105,0.2891,0.124409,29.107,-400.712348,-400.704776,-400.703832,-400.744515,9
33838,N#CC12CC3(CC3)C1N2,5.2384,79.1,-0.2721,0.0104,0.2825,0.136887,29.957,-380.825522,-380.817808,-380.816863,-380.85775,9
33839,N#CC12CC3(CC3)C1O2,4.5389,75.78,-0.2743,-0.0031,0.2712,0.123773,29.463,-400.702028,-400.694356,-400.693412,-400.734258,9
33840,N#CC12CC3(CN3)C1N2,4.8133,75.15,-0.2625,0.006,0.2684,0.125593,29.045,-396.86603,-396.858466,-396.857522,-396.898196,9
33841,N#CC12CC3(CN3)C1O2,4.2338,71.81,-0.2645,-0.0079,0.2566,0.112481,28.545,-416.741526,-416.73402,-416.733076,-416.77365,9
33842,N#CC12CC3(CO3)C1N2,3.9116,71.48,-0.2811,0.0004,0.2814,0.112821,28.296,-416.748946,-416.741494,-416.74055,-416.781061,9
33843,N#CC12CC3(CO3)C1O2,3.6885,68.14,-0.2789,-0.0135,0.2654,0.099729,27.77,-436.623437,-436.616053,-436.615109,-436.65549,9
33844,N#CC12CN1C1(CC1)C2,4.632,79.01,-0.2592,-0.0012,0.258,0.13633,30.077,-380.822462,-380.814743,-380.813799,-380.854615,9
33845,C#CC12CC1C1CC1C2,0.9135,85.53,-0.229,0.0467,0.2757,0.160141,31.712,-348.703844,-348.69615,-348.695206,-348.735583,9
33846,C#CC12CC1C1CC1O2,1.7854,78.73,-0.2317,0.0307,0.2624,0.135538,30.308,-384.617828,-384.610402,-384.609458,-384.649365,9
33847,C#CC12CC1C1OC1C2,1.2508,77.96,-0.2378,0.0376,0.2754,0.136099,29.954,-384.633775,-384.626392,-384.625448,-384.665295,9
33848,C#CC12CC3CC3C1N2,2.2479,81.81,-0.2322,0.0383,0.2705,0.148752,30.744,-364.744439,-364.736929,-364.735985,-364.776045,9
33849,C#CC12CC3CC3C1O2,1.8942,78.46,-0.2494,0.0245,0.2739,0.136054,29.946,-384.632496,-384.625117,-384.624173,-384.664001,9
33850,C#CC12CC3NC3C1N2,3.4414,78.24,-0.233,0.0384,0.2714,0.137699,29.647,-380.791416,-380.784144,-380.783199,-380.822823,9
33851,C#CC12CC3NC3C1O2,3.2526,75.02,-0.2438,0.0237,0.2674,0.12437,29.194,-400.667467,-400.660193,-400.659249,-400.698936,9
33852,C#CC12CC3OC3C1N2,2.5117,74.04,-0.2416,0.0284,0.27,0.124882,28.89,-400.67437,-400.667187,-400.666243,-400.705747,9
33853,C#CC12CC3OC3C1O2,3.1209,70.79,-0.2579,0.0153,0.2732,0.111573,28.394,-420.550685,-420.543513,-420.542568,-420.582114,9
33854,C#CC12CN1C1CC1C2,1.7015,81.96,-0.2324,0.0325,0.265,0.14815,30.829,-364.736643,-364.729098,-364.728154,-364.768276,9
33855,C#CC12CN3CC3C1N2,0.9557,78.43,-0.2259,0.0267,0.2526,0.136952,29.807,-380.779081,-380.771702,-380.770758,-380.810621,9
33856,C#CC12CN3CC3C1O2,0.9491,75.11,-0.2336,0.0144,0.2481,0.124253,29.004,-400.666798,-400.659546,-400.658602,-400.698246,9
33857,N#CC12CC1C1CC1C2,4.4311,79.7,-0.2631,0.027,0.2902,0.150114,29.413,-364.812571,-364.805286,-364.804342,-364.844113,9
33858,N#CC12CC1C1CC1N2,4.946,76.4,-0.2382,0.0227,0.2609,0.138298,29.073,-380.849549,-380.842341,-380.841397,-380.880989,9
33859,N#CC12CC1C1CC1O2,4.8882,72.96,-0.2601,0.0099,0.2701,0.125351,28.126,-400.723871,-400.716823,-400.715879,-400.75523,9
33860,N#CC12CC1C1CN1C2,4.233,76.27,-0.2428,0.0157,0.2585,0.138375,28.479,-380.84691,-380.839758,-380.838814,-380.878371,9
33861,N#CC12CC1C1NC1C2,4.8685,76.34,-0.2564,0.0267,0.2831,0.138831,28.457,-380.857711,-380.850635,-380.849691,-380.889074,9
33862,N#CC12CC1C1OC1C2,3.1115,72.28,-0.2748,0.0175,0.2923,0.126008,27.692,-400.741587,-400.734602,-400.733658,-400.772915,9
33863,N#CC12CC1N1CC1C2,4.2137,76.38,-0.2508,0.0196,0.2704,0.13818,28.57,-380.846152,-380.838983,-380.838038,-380.877619,9
33864,N#CC12CC3CC3C1N2,5.4204,76.03,-0.2589,0.0175,0.2763,0.13852,28.605,-380.851683,-380.84454,-380.843596,-380.883118,9
33865,N#CC12CC3CC3C1O2,4.4257,72.81,-0.2816,0.0023,0.2839,0.125766,27.853,-400.73737,-400.73035,-400.729406,-400.768701,9
33866,N#CC12CC3NC3C1N2,6.2273,72.51,-0.2606,0.0179,0.2784,0.127511,27.471,-396.89873,-396.891837,-396.890893,-396.92995,9
33867,N#CC12CC3NC3C1O2,5.2934,69.4,-0.2618,0.0014,0.2632,0.114074,27.101,-416.772378,-416.765465,-416.764521,-416.803666,9
33868,N#CC12CC3OC3C1N2,4.4792,68.43,-0.2697,0.0074,0.2771,0.114662,26.741,-416.780597,-416.773787,-416.772842,-416.81179,9
33869,N#CC12CC3OC3C1O2,3.8449,65.28,-0.2884,-0.0075,0.2809,0.101261,26.314,-436.654576,-436.647762,-436.646818,-436.685824,9
33870,N#CC12CN1C1CC1C2,4.9225,76.17,-0.2574,0.0118,0.2692,0.137989,28.643,-380.843454,-380.836291,-380.835347,-380.874898,9
33871,N#CC12CN3CC3C1N2,4.6242,72.71,-0.2445,0.0053,0.2497,0.126674,27.705,-396.884968,-396.877947,-396.877003,-396.916335,9
33872,N#CC12CN3CC3C1O2,3.3792,69.52,-0.2513,-0.0084,0.2428,0.113908,26.95,-416.770281,-416.763379,-416.762435,-416.801556,9
33873,C#CC12CC1C1CC2C1,0.9526,85.82,-0.2278,0.052,0.2798,0.161048,30.419,-348.68449,-348.677315,-348.676371,-348.715677,9
33874,C#CC12CC1C1CC2O1,1.9626,78.21,-0.2374,0.0417,0.2791,0.136668,29.196,-384.601032,-384.593998,-384.593054,-384.63219,9
33875,C#CC12CN1C1CC2C1,1.6832,82.22,-0.235,0.0363,0.2713,0.149014,29.633,-364.719693,-364.712653,-364.711708,-364.750779,9
33876,C#CC12NC1C1CC2C1,1.1907,82.69,-0.2218,0.0347,0.2566,0.149517,29.605,-364.726436,-364.719393,-364.718449,-364.757559,9
33877,C#CC12NC1C1CC2O1,1.2321,75.16,-0.232,0.0264,0.2584,0.125116,28.378,-400.641857,-400.634957,-400.634013,-400.672942,9
33878,C#CC12OC1C1CC2C1,1.9931,78.38,-0.2439,0.0211,0.2649,0.136667,28.872,-384.607963,-384.601015,-384.60007,-384.639051,9
33879,C#CC12OC1C1CC2O1,0.399,70.96,-0.2446,0.0109,0.2555,0.112226,27.669,-420.521549,-420.514741,-420.513797,-420.552601,9
33880,N#CC12CC1C1CC2C1,4.4739,79.99,-0.2658,0.0325,0.2983,0.151029,28.117,-364.793141,-364.786375,-364.785431,-364.824137,9
33881,N#CC12CC1C1CC2O1,5.0759,72.45,-0.2669,0.0211,0.288,0.12659,26.924,-400.708427,-400.701793,-400.700849,-400.739395,9
33882,N#CC12CC1C1CN2C1,5.1709,76.37,-0.247,0.0234,0.2704,0.13905,27.386,-380.813051,-380.806415,-380.805471,-380.843927,9
33883,N#CC12CC1N1CC2C1,3.5907,76.74,-0.2423,0.0269,0.2692,0.139275,27.334,-380.816212,-380.809565,-380.808621,-380.847136,9
33884,N#CC12CN1C1CC2C1,4.8408,76.48,-0.2596,0.0156,0.2753,0.138817,27.47,-380.826345,-380.819679,-380.818735,-380.857253,9
33885,N#CC12NC1C1CC2C1,3.5159,76.94,-0.2511,0.0135,0.2645,0.13939,27.369,-380.832743,-380.826097,-380.825153,-380.863671,9
33886,N#CC12NC1C1CC2N1,2.9692,73.25,-0.2594,0.0043,0.2637,0.127969,26.672,-396.869295,-396.862739,-396.861795,-396.900197,9
33887,N#CC12NC1C1CC2O1,3.7232,69.48,-0.2604,0.0042,0.2646,0.114919,26.173,-416.746809,-416.740298,-416.739354,-416.777706,9
33888,N#CC12OC1C1CC2C1,4.5039,72.69,-0.2785,-0.0014,0.2771,0.126472,26.722,-400.712589,-400.706017,-400.705072,-400.743494,9
33889,N#CC12OC1C1CC2N1,3.4535,69.01,-0.2584,-0.0112,0.2472,0.115014,26.07,-416.747824,-416.741331,-416.740387,-416.778711,9
33890,N#CC12OC1C1CC2O1,4.1142,65.34,-0.2682,-0.0126,0.2556,0.101944,25.56,-436.62463,-436.618185,-436.617241,-436.655508,9
33891,C#CC12CC1C1CCC21,0.9179,86.98,-0.2213,0.0358,0.2571,0.159528,31.621,-348.670553,-348.66285,-348.661906,-348.702354,9
33892,C#CC12CC1C1COC21,1.9792,79.8,-0.2306,0.0284,0.259,0.135777,29.839,-384.593432,-384.58601,-384.585066,-384.625072,9
33893,C#CC12CC1C1OCC21,1.009,79.38,-0.2318,0.0237,0.2555,0.135798,29.8,-384.593063,-384.585666,-384.584722,-384.624672,9
33894,C#CC12CN1C1CCC21,1.8321,83.27,-0.2232,0.0155,0.2386,0.147782,30.741,-364.706106,-364.69856,-364.697616,-364.737759,9
33895,C#CC12CN1C1COC21,0.6817,76.22,-0.2349,0.0059,0.2408,0.123878,29.022,-400.627287,-400.619994,-400.61905,-400.658826,9
33896,C#CC12NC1C1CCC21,1.1962,84.01,-0.2192,0.027,0.2462,0.148105,30.74,-364.711372,-364.703802,-364.702858,-364.743114,9
33897,C#CC12NC1C1COC21,2.8354,76.92,-0.2265,0.0192,0.2457,0.124259,28.974,-400.62946,-400.622193,-400.621249,-400.660993,9
33898,C#CC12NC1C1OCC21,2.4382,76.42,-0.2271,0.0162,0.2433,0.1243,28.922,-400.629066,-400.621831,-400.620887,-400.660562,9
33899,C#CC12OC1C1CCC21,1.7394,79.77,-0.2418,0.0154,0.2572,0.135204,29.989,-384.593704,-384.586217,-384.585273,-384.625446,9
33900,C#CC12OC1C1COC21,2.8209,72.8,-0.2448,0.0062,0.251,0.111402,28.196,-420.510948,-420.503773,-420.502829,-420.542468,9
33901,C#CC12OC1C1OCC21,2.6595,72.24,-0.2465,0.0042,0.2507,0.111433,28.14,-420.510476,-420.503334,-420.50239,-420.541952,9
33902,N#CC12CC1C1CCC21,4.5342,80.82,-0.2548,0.015,0.2698,0.149523,29.31,-364.778666,-364.771372,-364.770427,-364.810275,9
33903,N#CC12CC1C1CCN21,5.2552,77.38,-0.2414,0.002,0.2434,0.137735,28.4,-380.812113,-380.804988,-380.804044,-380.843567,9
33904,N#CC12CC1C1COC21,4.7457,73.75,-0.266,0.007,0.2731,0.125733,27.548,-400.700464,-400.693447,-400.692503,-400.731912,9
33905,N#CC12CC1C1OCC21,2.7772,73.37,-0.2666,0.0027,0.2694,0.125738,27.521,-400.700042,-400.693049,-400.692105,-400.731457,9
33906,N#CC12CC1N1CCC21,4.3984,77.56,-0.2382,0.0086,0.2468,0.137875,28.336,-380.813682,-380.80655,-380.805606,-380.845163,9
33907,N#CC12CN1C1CCC21,4.9017,77.13,-0.2495,-0.0059,0.2437,0.137598,28.552,-380.811719,-380.804556,-380.803612,-380.843194,9
33908,N#CC12CN1C1CNC21,5.2058,74.07,-0.247,-0.0054,0.2416,0.126149,27.957,-396.851294,-396.844218,-396.843274,-396.882715,9
33909,N#CC12CN1C1COC21,4.327,70.19,-0.2617,-0.0156,0.2461,0.113677,26.837,-416.731641,-416.724733,-416.723788,-416.76299,9
33910,N#CC12NC1C1CCC21,3.5569,77.98,-0.2485,0.0053,0.2538,0.137929,28.542,-380.817057,-380.809871,-380.808927,-380.848622,9
33911,N#CC12NC1C1CNC21,4.293,75.0,-0.2313,0.0053,0.2366,0.126396,28.005,-396.851761,-396.844665,-396.84372,-396.883244,9
33912,N#CC12NC1C1COC21,4.3782,71.0,-0.2557,-0.0031,0.2526,0.114053,26.791,-416.734105,-416.727218,-416.726274,-416.76546,9
33913,N#CC12NC1C1OCC21,1.9346,70.57,-0.2555,-0.0059,0.2496,0.114051,26.768,-416.733656,-416.726789,-416.725845,-416.764985,9
33914,N#CC12OC1C1CCC21,4.3678,73.86,-0.2761,-0.0078,0.2683,0.124938,27.888,-400.697621,-400.690495,-400.68955,-400.729193,9
33915,N#CC12OC1C1CNC21,5.2746,70.89,-0.2388,-0.0078,0.231,0.113453,27.325,-416.732348,-416.725318,-416.724374,-416.763827,9
33916,N#CC12OC1C1COC21,4.93,66.97,-0.2705,-0.0175,0.253,0.101124,26.096,-436.613721,-436.606907,-436.605963,-436.645066,9
33917,N#CC12OC1C1OCC21,3.0485,66.51,-0.269,-0.0196,0.2495,0.101096,26.083,-436.613173,-436.606375,-436.605431,-436.644496,9
33918,C#CC12CC1C=CCC2,0.7023,87.8,-0.2246,0.0129,0.2375,0.160344,32.293,-348.727493,-348.719516,-348.718572,-348.75952,9
33919,C#CC12CC1C=CCO2,1.585,80.78,-0.2205,0.0057,0.2262,0.13549,31.025,-384.636273,-384.628458,-384.627514,-384.66827,9
33920,C#CC12CC1N=COC2,1.4686,76.49,-0.2322,0.0046,0.2368,0.124964,29.627,-400.710057,-400.702387,-400.701442,-400.742109,9
33921,C#CC12CCC=CC1N2,2.1113,84.08,-0.2263,-0.002,0.2243,0.14887,31.424,-364.767383,-364.759538,-364.758594,-364.799352,9
33922,C#CC12CCC=CC1O2,1.7984,80.43,-0.2404,-0.0076,0.2327,0.135954,30.745,-384.65218,-384.644416,-384.643471,-384.684127,9
33923,C#CC12CN1C=NCC2,2.0677,79.54,-0.2407,-0.0072,0.2335,0.136687,30.45,-380.813078,-380.805324,-380.80438,-380.845054,9
33924,N#CC12CC1C=CCC2,4.2632,81.9,-0.2461,-0.0026,0.2435,0.150266,30.058,-364.835892,-364.828303,-364.827358,-364.867741,9
33925,N#CC12CC1C=CCN2,4.5918,78.64,-0.2281,-0.003,0.2251,0.138156,29.794,-380.867338,-380.859684,-380.85874,-380.899409,9
33926,N#CC12CC1C=CCO2,4.9847,75.0,-0.2448,-0.0104,0.2344,0.125258,28.895,-400.742468,-400.734998,-400.734054,-400.774345,9
33927,N#CC12CC1N=COC2,2.9424,70.91,-0.2577,-0.0127,0.245,0.11474,27.466,-416.816062,-416.808744,-416.8078,-416.848004,9
33928,N#CC12CCC=CC1N2,5.3012,78.22,-0.2489,-0.0181,0.2308,0.13863,29.309,-380.874424,-380.866934,-380.86599,-380.906234,9
33929,N#CC12CCC=CC1O2,4.4078,74.74,-0.2627,-0.0252,0.2375,0.125654,28.673,-400.757351,-400.749932,-400.748988,-400.789144,9
33930,N#CC12CN1C=NCC2,3.5993,73.89,-0.2582,-0.0239,0.2343,0.126389,28.376,-396.918567,-396.911162,-396.910218,-396.950383,9
33931,C#CC12CC1CC1CC21,0.9179,85.42,-0.2292,0.0488,0.278,0.160122,31.729,-348.703367,-348.695681,-348.694737,-348.735092,9
33932,C#CC12CC1CC1CN21,2.0941,82.07,-0.2347,0.0453,0.28,0.148153,30.839,-364.736239,-364.728708,-364.727764,-364.767833,9
33933,C#CC12CC1CC1NC21,1.5568,82.28,-0.2296,0.0499,0.2794,0.148833,30.803,-364.749169,-364.741674,-364.74073,-364.780739,9
33934,C#CC12CC1CC1OC21,1.6286,78.25,-0.2378,0.0413,0.2791,0.136084,30.002,-384.634108,-384.626712,-384.625768,-384.66564,9
33935,C#CC12CC1OC1CC21,0.793,78.2,-0.2334,0.0446,0.2781,0.13565,30.362,-384.61836,-384.610913,-384.609968,-384.649907,9
33936,C#CC12CN1CC1CC21,1.7552,81.82,-0.2254,0.0336,0.2591,0.148267,30.79,-364.737465,-364.729928,-364.728984,-364.769097,9
33937,C#CC12CN1CC1NC21,2.3692,78.75,-0.228,0.0342,0.2621,0.136924,29.879,-380.782513,-380.775166,-380.774221,-380.813987,9
33938,C#CC12CN1CC1OC21,1.0083,74.79,-0.2333,0.0256,0.2589,0.124173,29.056,-400.666587,-400.659349,-400.658405,-400.698013,9
33939,C#CC12NC1CC1CC21,1.1927,82.49,-0.2291,0.0334,0.2625,0.148911,30.701,-364.749015,-364.741554,-364.74061,-364.780541,9
33940,C#CC12NC1CC1NC21,2.2082,79.39,-0.2251,0.0312,0.2563,0.137158,30.018,-380.784814,-380.777435,-380.776491,-380.816325,9
33941,C#CC12NC1CC1OC21,2.8916,75.32,-0.2357,0.0226,0.2583,0.124452,29.186,-400.669609,-400.662335,-400.661391,-400.701079,9
33942,C#CC12NC1CN1CC21,1.8619,78.97,-0.228,0.0242,0.2522,0.137193,29.727,-380.783988,-380.776669,-380.775725,-380.815436,9
33943,C#CC12OC1CC1CC21,1.9039,78.37,-0.2518,0.0205,0.2723,0.135976,29.972,-384.632287,-384.624914,-384.623969,-384.66379,9
33944,C#CC12OC1CC1NC21,3.1755,75.22,-0.2452,0.0182,0.2634,0.124329,29.216,-400.667762,-400.660492,-400.659548,-400.69923,9
33945,C#CC12OC1CC1OC21,3.1987,71.19,-0.2575,0.0086,0.2661,0.111556,28.428,-420.551283,-420.544105,-420.543161,-420.582724,9
33946,C#CC12OC1CN1CC21,0.9316,74.97,-0.2326,0.0108,0.2433,0.124265,28.972,-400.666486,-400.659266,-400.658322,-400.697895,9
33947,N#CC12CC1CC1CC21,4.4321,79.62,-0.2628,0.0293,0.2921,0.150093,29.442,-364.811956,-364.804676,-364.803732,-364.843484,9
33948,N#CC12CC1CC1CN21,5.4577,76.29,-0.2555,0.0254,0.2809,0.13808,28.606,-380.843949,-380.836815,-380.835871,-380.875345,9
33949,N#CC12CC1CC1NC21,4.3568,76.53,-0.2563,0.0304,0.2867,0.138765,28.522,-380.857735,-380.850647,-380.849703,-380.889107,9
33950,N#CC12CC1CC1OC21,3.8538,72.57,-0.2747,0.0211,0.2958,0.125972,27.758,-400.741552,-400.734551,-400.733607,-400.772894,9
33951,N#CC12CC1CN1CC21,4.0942,76.12,-0.2424,0.0185,0.261,0.138315,28.525,-380.846238,-380.839085,-380.838141,-380.87769,9
33952,N#CC12CC1OC1CC21,3.4934,72.64,-0.2583,0.0243,0.2825,0.125535,28.113,-400.725721,-400.718672,-400.717728,-400.757073,9
33953,N#CC12CN1CC1CC21,4.9841,76.08,-0.2488,0.0131,0.2619,0.138089,28.626,-380.844231,-380.837071,-380.836127,-380.875674,9
33954,N#CC12CN1CC1NC21,4.9604,73.04,-0.2515,0.0135,0.265,0.126712,27.722,-396.889182,-396.88221,-396.881265,-396.920473,9
33955,N#CC12CN1CC1OC21,3.8842,69.16,-0.2563,0.0042,0.2606,0.113921,26.931,-416.772052,-416.765179,-416.764235,-416.803299,9
33956,N#CC12NC1CC1CC21,3.4151,76.79,-0.2585,0.0121,0.2706,0.138677,28.537,-380.855344,-380.848257,-380.847313,-380.886696,9
33957,N#CC12NC1CC1NC21,3.5748,73.72,-0.2481,0.0099,0.258,0.126936,27.839,-396.891047,-396.884051,-396.883107,-396.92237,9
33958,N#CC12NC1CC1OC21,3.4911,69.72,-0.2664,0.0004,0.2668,0.114204,27.027,-416.774718,-416.767823,-416.766879,-416.806001,9
33959,N#CC12NC1CN1CC21,2.8743,73.36,-0.2442,0.0022,0.2465,0.126878,27.615,-396.889033,-396.882075,-396.881131,-396.920309,9
33960,N#CC12OC1CC1CC21,4.4496,72.73,-0.2837,-0.0018,0.2819,0.125662,27.891,-400.737043,-400.730024,-400.72908,-400.768379,9
33961,N#CC12OC1CC1NC21,4.9172,69.62,-0.2627,-0.0043,0.2584,0.114019,27.131,-416.772398,-416.765486,-416.764542,-416.803691,9
33962,N#CC12OC1CC1OC21,4.4857,65.66,-0.2873,-0.0147,0.2726,0.101244,26.343,-436.654689,-436.647871,-436.646927,-436.685949,9
33963,N#CC12OC1CN1CC21,3.282,69.42,-0.2503,-0.0122,0.2381,0.113869,26.946,-416.769876,-416.762995,-416.762051,-416.801125,9
33964,C#CC12CC1CC21CC1,0.7049,87.48,-0.2271,0.0374,0.2645,0.158405,33.076,-348.680244,-348.671989,-348.671045,-348.712685,9
33965,C#CC12CC1CC21CN1,1.4393,83.95,-0.2278,0.029,0.2568,0.147276,32.084,-364.722909,-364.714827,-364.713883,-364.755246,9
33966,C#CC12CC1CC21CO1,2.0179,80.32,-0.2351,0.0329,0.268,0.13438,31.405,-384.603539,-384.595536,-384.594592,-384.635875,9
33967,C#CC12CC1OC21CC1,0.9323,80.06,-0.2324,0.03,0.2624,0.133879,31.788,-384.594829,-384.586801,-384.585857,-384.627098,9
33968,C#CC12CN1CC21CC1,1.6623,83.65,-0.2285,0.0169,0.2454,0.146712,32.125,-364.715046,-364.70694,-364.705996,-364.747396,9
33969,C#CC12CN1CC21CN1,2.167,80.21,-0.2283,0.0093,0.2376,0.13556,31.13,-380.757006,-380.749081,-380.748137,-380.78924,9
33970,C#CC12CN1CC21CO1,2.5064,76.69,-0.2376,0.0118,0.2494,0.122664,30.448,-400.637201,-400.629356,-400.628412,-400.669425,9
33971,C#CC12NC1CC21CC1,1.3443,84.3,-0.2212,0.0285,0.2497,0.146884,32.318,-364.717185,-364.709044,-364.708099,-364.749584,9
33972,C#CC12NC1CC21CN1,1.8149,80.75,-0.2281,0.0204,0.2485,0.135739,31.341,-380.759027,-380.751059,-380.750115,-380.79132,9
33973,C#CC12NC1CC21CO1,1.4099,77.07,-0.2306,0.0236,0.2542,0.122852,30.67,-400.640101,-400.632211,-400.631266,-400.672384,9
33974,C#CC12OC1CC21CC1,1.8895,79.99,-0.2423,0.0179,0.2602,0.134042,31.563,-384.598884,-384.590845,-384.589901,-384.631248,9
33975,C#CC12OC1CC21CN1,1.0374,76.47,-0.2479,0.0092,0.2571,0.122879,30.586,-400.640176,-400.632309,-400.631365,-400.672436,9
33976,C#CC12OC1CC21CO1,0.6445,72.87,-0.2507,0.0104,0.2611,0.109995,29.912,-420.520684,-420.512897,-420.511953,-420.55293,9
33977,N#CC12CC1CC21CC1,4.2149,81.58,-0.2602,0.0167,0.277,0.148347,30.811,-364.787943,-364.78007,-364.779126,-364.820246,9
33978,N#CC12CC1CC21CN1,3.8082,78.08,-0.2496,0.008,0.2576,0.137145,29.863,-380.829304,-380.8216,-380.820656,-380.861501,9
33979,N#CC12CC1CC21CO1,5.1634,74.5,-0.2707,0.0111,0.2819,0.124345,29.14,-400.710009,-400.702404,-400.70146,-400.74216,9
33980,N#CC12CC1NC21CC1,3.2795,78.24,-0.2364,0.0128,0.2492,0.136664,30.32,-380.820794,-380.813028,-380.812084,-380.852998,9
33981,N#CC12CC1OC21CC1,2.8848,74.51,-0.2545,0.0077,0.2622,0.123725,29.565,-400.701009,-400.693363,-400.692419,-400.733121,9
33982,N#CC12CN1CC21CC1,4.5018,77.81,-0.2537,-0.0046,0.2491,0.136501,29.978,-380.82023,-380.812486,-380.811541,-380.852438,9
33983,N#CC12CN1CC21CN1,4.1216,74.4,-0.2497,-0.0125,0.2372,0.125259,29.04,-396.860899,-396.853321,-396.852377,-396.893003,9
33984,N#CC12CN1CC21CO1,5.4196,70.9,-0.2649,-0.0107,0.2542,0.112459,28.309,-416.741031,-416.733556,-416.732612,-416.773081,9
33985,N#CC12NC1CC21CC1,3.3609,78.58,-0.2496,0.0072,0.2568,0.136753,30.091,-380.822541,-380.814786,-380.813842,-380.854771,9
33986,N#CC12NC1CC21CN1,2.6323,75.07,-0.2542,-0.0014,0.2527,0.125434,29.204,-396.863208,-396.855601,-396.854656,-396.895367,9
33987,N#CC12NC1CC21CO1,3.9628,71.39,-0.261,0.0012,0.2622,0.1127,28.458,-416.744174,-416.736676,-416.735732,-416.776264,9
33988,N#CC12OC1CC21CC1,4.2184,74.38,-0.2746,-0.0047,0.2699,0.123794,29.439,-400.702577,-400.694898,-400.693954,-400.734792,9
33989,N#CC12OC1CC21CN1,2.9237,70.91,-0.2646,-0.0137,0.2509,0.112488,28.544,-416.742634,-416.735106,-416.734162,-416.774764,9
33990,N#CC12OC1CC21CO1,4.2708,67.29,-0.2817,-0.0132,0.2685,0.099716,27.807,-436.622942,-436.615517,-436.614572,-436.655021,9
33991,C#CC12CC1CC=CC2,0.8038,87.29,-0.2346,0.0239,0.2586,0.160032,32.307,-348.72803,-348.719959,-348.719015,-348.760298,9
33992,C#CC12CC1CN=CO2,1.8819,76.12,-0.2429,0.02,0.2628,0.124453,29.683,-400.706355,-400.698671,-400.697727,-400.738566,9
33993,C#CC12CC1OC=NC2,1.5573,75.73,-0.243,0.0168,0.2597,0.124719,29.698,-400.70812,-400.700439,-400.699495,-400.740268,9
33994,C#CC12CC=CCC1N2,2.1058,83.51,-0.2378,0.0135,0.2513,0.1487,31.361,-364.769509,-364.761602,-364.760658,-364.80167,9
33995,C#CC12CC=CCC1O2,1.7848,79.93,-0.2473,0.0183,0.2656,0.135678,30.738,-384.653996,-384.646152,-384.645208,-384.686166,9
33996,C#CC12CN1CC=CC2,1.5912,83.81,-0.2303,0.0163,0.2467,0.147913,31.513,-364.758622,-364.750662,-364.749718,-364.790852,9
33997,N#CC12CC1CC=CC2,4.3048,81.55,-0.2559,0.0099,0.2658,0.149979,30.063,-364.8367,-364.829019,-364.828075,-364.868793,9
33998,N#CC12CC1CN=CO2,3.2184,70.54,-0.2689,0.0012,0.2701,0.114136,27.602,-416.81089,-416.803558,-416.802613,-416.84296,9
33999,N#CC12CC1OC=NC2,3.1217,70.3,-0.2687,0.0001,0.2688,0.114502,27.525,-416.814439,-416.807127,-416.806183,-416.846431,9
34000,N#CC12CC=CCC1N2,5.2443,77.83,-0.2633,-0.001,0.2623,0.138434,29.263,-380.876719,-380.869163,-380.868219,-380.908728,9
34001,N#CC12CC=CCC1O2,4.2419,74.4,-0.2632,-0.0001,0.2631,0.125387,28.664,-400.759214,-400.751724,-400.75078,-400.791213,9
34002,N#CC12CN1CC=CC2,4.9302,78.08,-0.2529,0.0013,0.2541,0.13774,29.373,-380.865842,-380.858249,-380.857305,-380.897901,9
34003,C#CC12CC1CCC=C2,1.0746,88.04,-0.227,0.0128,0.2397,0.160103,32.389,-348.72388,-348.71578,-348.714836,-348.756222,9
34004,C#CC12CC1COC=N2,2.398,76.22,-0.2312,0.0092,0.2404,0.124647,29.682,-400.707562,-400.699906,-400.698962,-400.739603,9
34005,C#CC12CC1OCC=C2,0.7549,80.94,-0.2319,0.0022,0.234,0.135592,31.02,-384.638469,-384.630576,-384.629632,-384.670651,9
34006,C#CC12CN1CCC=C2,1.6131,84.59,-0.2243,0.0053,0.2296,0.148008,31.5,-364.755169,-364.747233,-364.746289,-364.787355,9
34007,C#CC12NC1CCC=C2,1.3145,84.81,-0.2319,0.0025,0.2344,0.148674,31.546,-364.765418,-364.757449,-364.756505,-364.797713,9
34008,C#CC12OC1CCC=C2,1.8975,80.6,-0.2419,-0.0111,0.2308,0.135792,30.801,-384.652158,-384.644363,-384.643419,-384.684158,9
34009,N#CC12CC1CCC=C2,4.5754,82.19,-0.2526,-0.0053,0.2473,0.150025,30.131,-364.832528,-364.824826,-364.823881,-364.864682,9
34010,N#CC12CC1COC=N2,5.0253,70.6,-0.258,-0.0096,0.2484,0.114478,27.5,-416.814588,-416.807315,-416.806371,-416.846434,9
34011,N#CC12CC1NCC=C2,4.2506,79.21,-0.2264,-0.0049,0.2216,0.138806,29.579,-380.872571,-380.86511,-380.864166,-380.90428,9
34012,N#CC12CC1OCC=C2,3.6354,75.29,-0.2582,-0.0164,0.2417,0.125468,28.788,-400.745921,-400.738425,-400.73748,-400.777901,9
34013,N#CC12CN1CCC=C2,5.0712,78.8,-0.2463,-0.0134,0.2329,0.137869,29.322,-380.862377,-380.854825,-380.853881,-380.894368,9
34014,N#CC12NC1CCC=C2,3.6487,79.03,-0.2587,-0.0169,0.2418,0.138463,29.371,-380.87195,-380.864362,-380.863418,-380.904063,9
34015,N#CC12OC1CCC=C2,4.7781,74.88,-0.2638,-0.031,0.2329,0.125543,28.677,-400.757294,-400.749873,-400.748929,-400.789102,9
34016,C#CC12CC1CCCC2,1.0067,88.86,-0.2345,0.0551,0.2896,0.184099,33.79,-349.931591,-349.923233,-349.922289,-349.964089,9
34017,C#CC12CC1CCCO2,1.9101,81.83,-0.2227,0.042,0.2647,0.15945,32.485,-385.842933,-385.834767,-385.833823,-385.875368,9
34018,C#CC12CC1CCOC2,1.1673,82.14,-0.2402,0.0482,0.2883,0.1603,32.062,-385.850268,-385.84219,-385.841245,-385.882613,9
34019,C#CC12CC1COCC2,1.0955,81.77,-0.2418,0.0463,0.2881,0.160092,32.141,-385.847153,-385.839059,-385.838114,-385.879495,9
34020,C#CC12CC1COCO2,1.9707,74.44,-0.2351,0.035,0.2701,0.135796,30.593,-421.76407,-421.756246,-421.755302,-421.796282,9
34021,C#CC12CC1OCCC2,1.1392,81.89,-0.2388,0.0503,0.2891,0.159692,32.413,-385.847922,-385.839761,-385.838816,-385.880319,9
34022,C#CC12CC1OCCN2,1.1883,78.61,-0.2159,0.0424,0.2583,0.148007,31.947,-401.881991,-401.873908,-401.872964,-401.914361,9
34023,C#CC12CC1OCCO2,0.6803,75.03,-0.2289,0.0294,0.2584,0.135065,31.045,-421.757454,-421.749475,-421.748531,-421.789888,9
34024,C#CC12CC1OCOC2,1.041,74.63,-0.2467,0.0396,0.2863,0.136174,30.511,-421.771959,-421.764156,-421.763212,-421.804087,9
34025,C#CC12CCCCC1N2,2.3393,85.21,-0.2346,0.0434,0.278,0.172642,32.871,-365.972937,-365.964734,-365.963789,-366.005373,9
34026,C#CC12CCCCC1O2,1.849,81.69,-0.2537,0.0272,0.281,0.159742,32.216,-385.860602,-385.852461,-385.851516,-385.893028,9
34027,C#CC12CCOCC1N2,1.8715,78.16,-0.2414,0.0373,0.2787,0.148902,31.072,-401.891099,-401.883205,-401.882261,-401.923319,9
34028,C#CC12CCOCC1O2,2.2671,74.73,-0.2566,0.0192,0.2757,0.135648,30.56,-421.773938,-421.766067,-421.765123,-421.806191,9
34029,C#CC12CN1CCCC2,1.8519,85.53,-0.2232,0.0425,0.2658,0.171913,33.005,-365.962325,-365.954064,-365.95312,-365.99481,9
34030,C#CC12CN1CCOC2,0.6118,78.79,-0.229,0.0338,0.2628,0.148156,31.233,-401.880088,-401.872122,-401.871178,-401.912402,9
34031,C#CC12COCCC1N2,2.1017,78.4,-0.2404,0.0374,0.2778,0.14901,31.085,-401.891972,-401.884064,-401.88312,-401.924206,9
34032,C#CC12COCCC1O2,1.0987,74.98,-0.2537,0.0188,0.2725,0.135731,30.625,-421.77505,-421.76716,-421.766216,-421.807304,9
34033,N#CC12CC1CCCC2,4.511,83.1,-0.2744,0.0366,0.311,0.174032,31.553,-366.040645,-366.032669,-366.031725,-366.072983,9
34034,N#CC12CC1CCCN2,4.8438,79.84,-0.2293,0.0334,0.2627,0.162191,31.181,-382.074843,-382.066896,-382.065952,-382.107247,9
34035,N#CC12CC1CCCO2,5.2445,76.19,-0.2496,0.0222,0.2718,0.14926,30.336,-401.949924,-401.942108,-401.941164,-401.982254,9
34036,N#CC12CC1CCOC2,3.835,76.48,-0.2692,0.0285,0.2978,0.150187,29.857,-401.958058,-401.950359,-401.949414,-401.990234,9
34037,N#CC12CC1COCC2,3.9565,76.11,-0.268,0.027,0.295,0.150002,29.919,-401.955174,-401.947466,-401.946522,-401.987333,9
34038,N#CC12CC1COCO2,4.8258,68.92,-0.264,0.0147,0.2787,0.125541,28.484,-437.869841,-437.862357,-437.861413,-437.901962,9
34039,N#CC12CC1NCCN2,4.439,76.89,-0.2295,0.0308,0.2604,0.150554,30.825,-398.110996,-398.103085,-398.10214,-398.143415,9
34040,N#CC12CC1NCCO2,4.9059,73.25,-0.2382,0.0173,0.2555,0.137545,29.962,-417.985602,-417.977784,-417.97684,-418.018157,9
34041,N#CC12CC1OCCC2,3.8779,76.35,-0.2652,0.0308,0.296,0.149611,30.183,-401.955898,-401.948123,-401.947179,-401.988122,9
34042,N#CC12CC1OCCN2,4.17,73.09,-0.2376,0.0235,0.2611,0.137815,29.801,-417.989547,-417.981798,-417.980854,-418.021875,9
34043,N#CC12CC1OCCO2,4.098,69.59,-0.2549,0.009,0.2639,0.124786,28.934,-437.863284,-437.855623,-437.854678,-437.895759,9
34044,N#CC12CC1OCOC2,2.5473,69.24,-0.2764,0.0189,0.2953,0.125997,28.333,-437.878468,-437.871038,-437.870094,-437.910428,9
34045,N#CC12CCCCC1N2,5.5173,79.54,-0.2627,0.0232,0.2859,0.162477,30.714,-382.080708,-382.072877,-382.071932,-382.112965,9
34046,N#CC12CCCCC1O2,4.5179,76.14,-0.2906,0.0057,0.2963,0.149495,30.116,-401.966365,-401.95859,-401.957646,-401.998602,9
34047,N#CC12CCOCC1N2,4.3102,72.6,-0.2701,0.0165,0.2866,0.138726,28.923,-417.997922,-417.990406,-417.989462,-418.029944,9
34048,N#CC12CCOCC1O2,3.4131,69.3,-0.278,-0.0031,0.2749,0.125375,28.474,-437.878664,-437.87116,-437.870215,-437.910716,9
34049,N#CC12CN1CCCC2,5.1798,79.8,-0.245,0.0227,0.2677,0.161732,30.87,-382.070041,-382.062139,-382.061194,-382.10238,9
34050,N#CC12CN1CCNC2,5.1422,76.72,-0.2421,0.0217,0.2638,0.150698,29.994,-398.108215,-398.100516,-398.099572,-398.140319,9
34051,N#CC12CN1CCOC2,4.1079,73.15,-0.2504,0.0131,0.2635,0.137924,29.133,-417.986335,-417.978724,-417.97778,-418.018493,9
34052,N#CC12CNCCC1N2,4.9903,76.29,-0.2435,0.0185,0.262,0.151295,30.043,-398.116939,-398.109251,-398.108307,-398.14904,9
34053,N#CC12CNCCC1O2,4.2099,72.95,-0.2418,0.0011,0.2429,0.138226,29.513,-418.002056,-417.994394,-417.99345,-418.034187,9
34054,N#CC12COCCC1N2,4.7761,72.81,-0.268,0.0168,0.2848,0.138714,29.012,-417.998161,-417.990597,-417.989653,-418.030249,9
34055,N#CC12COCCC1O2,3.9092,69.49,-0.2757,-0.0037,0.272,0.125432,28.544,-437.879324,-437.871799,-437.870855,-437.911384,9
34056,C#CC12CC3=CCC1C23,0.6465,87.86,-0.2157,-0.0378,0.1779,0.135554,29.846,-347.41999,-347.412702,-347.411758,-347.451282,9
34057,C#CC12CC3=CCN1C23,1.1042,84.11,-0.2178,-0.0522,0.1656,0.123419,29.213,-363.448181,-363.440972,-363.440028,-363.479412,9
34058,C#CC12CC3=NCC1N23,1.9633,78.84,-0.2448,-0.0515,0.1934,0.112441,27.863,-379.5308,-379.523836,-379.522892,-379.56189,9
34059,C#CC12NC3=NCC1C23,3.4861,79.79,-0.2316,-0.0606,0.171,0.111584,28.648,-379.491786,-379.484653,-379.483709,-379.523005,9
34060,C#CC12OC3=NCC1C23,3.7223,75.8,-0.224,-0.0626,0.1614,0.098461,28.308,-399.36873,-399.361567,-399.360623,-399.40002,9
34061,N#CC12CC3=CCC1C23,3.9464,81.45,-0.2338,-0.0546,0.1792,0.125506,27.558,-363.527427,-363.520546,-363.519602,-363.558523,9
34062,N#CC12CC3=CCN1C23,4.5338,77.67,-0.2371,-0.0699,0.1672,0.113312,26.978,-379.553882,-379.547072,-379.546128,-379.584916,9
34063,N#CC12CC3=NCC1N23,2.5242,72.7,-0.2653,-0.0708,0.1945,0.102127,25.777,-395.634305,-395.627701,-395.626756,-395.665219,9
34064,N#CC12NC3=NCC1C23,3.8534,73.51,-0.2519,-0.0808,0.1711,0.101341,26.475,-395.595097,-395.588348,-395.587404,-395.626129,9
34065,N#CC12OC3=NCC1C23,4.1757,69.55,-0.246,-0.0853,0.1607,0.088185,26.163,-415.469742,-415.462966,-415.462022,-415.500835,9
34066,C#CC12CC3C(C1)C3C2,0.8727,84.04,-0.2539,0.0595,0.3134,0.16177,29.935,-348.738239,-348.731215,-348.730271,-348.769221,9
34067,C#CC12CC3C(C1)C3O2,1.6814,76.63,-0.2372,0.0353,0.2725,0.137366,28.513,-384.652841,-384.646064,-384.64512,-384.683664,9
34068,C#CC12CC3C(C1)N3C2,1.2182,80.67,-0.2352,0.0522,0.2873,0.150145,28.985,-364.77818,-364.771281,-364.770337,-364.809112,9
34069,C#CC12CC3C(O1)C3O2,1.7902,69.01,-0.2467,0.0242,0.2709,0.113046,26.958,-420.570696,-420.564192,-420.563248,-420.601354,9
34070,N#CC12CC3C(C1)C3C2,4.408,78.44,-0.2855,0.0406,0.3261,0.151631,27.782,-364.846851,-364.840198,-364.839254,-364.877648,9
34071,N#CC12CC3C(C1)C3N2,4.5341,74.87,-0.2414,0.026,0.2673,0.14007,27.132,-380.881448,-380.87493,-380.873985,-380.912144,9
34072,N#CC12CC3C(C1)C3O2,4.8574,71.16,-0.2579,0.014,0.2718,0.127048,26.469,-400.758229,-400.751799,-400.750855,-400.788878,9
34073,N#CC12CC3C(C1)N3C2,3.3479,75.21,-0.2579,0.0326,0.2905,0.139961,26.847,-380.885795,-380.879263,-380.878319,-380.916543,9
34074,N#CC12CC3C(O1)C3O2,5.1756,63.7,-0.2684,0.0017,0.2701,0.102573,25.021,-436.672851,-436.666673,-436.665729,-436.70334,9
34075,C#CC12CC3C(C=C1)C23,0.8467,82.81,-0.2283,0.0099,0.2382,0.136625,29.355,-347.490016,-347.483018,-347.482074,-347.520995,9
34076,C#CC12CC3C(C=C1)N23,1.8887,78.99,-0.2215,-0.0053,0.2162,0.124917,28.471,-363.532434,-363.525535,-363.524591,-363.563368,9
34077,C#CC12CC3C1N3C=N2,1.9664,74.63,-0.2473,-0.0151,0.2322,0.11325,27.346,-379.5875,-379.580797,-379.579852,-379.618315,9
34078,C#CC12CN3C(C=C1)C23,1.1249,79.29,-0.2334,-0.0056,0.2279,0.12485,28.526,-363.526673,-363.519773,-363.518829,-363.557615,9
34079,C#CC12OC3C(C=C1)C23,1.6218,75.97,-0.2334,-0.0145,0.219,0.11201,28.107,-383.403129,-383.396334,-383.39539,-383.433969,9
34080,N#CC12CC3C(C=C1)C23,4.3362,77.01,-0.2465,-0.0086,0.2379,0.126461,27.187,-363.597803,-363.591181,-363.590237,-363.628596,9
34081,N#CC12CC3C(C=C1)N23,5.0351,73.17,-0.2413,-0.0246,0.2168,0.114667,26.363,-379.638183,-379.63165,-379.630706,-379.668928,9
34082,N#CC12CC3C1N3C=N2,4.3172,69.06,-0.2718,-0.0352,0.2365,0.102951,25.262,-395.692626,-395.686283,-395.685338,-395.723257,9
34083,N#CC12CN3C(C=C1)C23,3.4099,73.65,-0.253,-0.0244,0.2286,0.114605,26.411,-379.633051,-379.626515,-379.625571,-379.663812,9
34084,N#CC12NC3C(C=C1)C23,3.9331,73.55,-0.2379,-0.0205,0.2175,0.114601,26.699,-379.623918,-379.617381,-379.616437,-379.654639,9
34085,N#CC12OC3C(C=C1)C23,4.5814,70.12,-0.2544,-0.0354,0.219,0.101661,26.045,-399.507029,-399.500585,-399.49964,-399.537698,9
34086,C#CC12CC3C(CC1)C23,0.7651,84.7,-0.247,0.051,0.298,0.160759,30.73,-348.706205,-348.698798,-348.697854,-348.737635,9
34087,C#CC12CC3C(CC1)N23,1.9248,81.05,-0.2368,0.0349,0.2717,0.149031,29.879,-364.749963,-364.742647,-364.741703,-364.781365,9
34088,C#CC12CC3C(CO1)C23,1.8977,77.66,-0.2394,0.035,0.2744,0.136405,29.221,-384.622977,-384.615823,-384.614879,-384.65424,9
34089,C#CC12CC3C(OC1)C23,1.2218,77.32,-0.2344,0.0396,0.274,0.136654,29.132,-384.622334,-384.6152,-384.614256,-384.653592,9
34090,C#CC12CCC3C(O1)C23,1.7875,77.36,-0.2317,0.0225,0.2542,0.136343,29.286,-384.621221,-384.61405,-384.613106,-384.652516,9
34091,C#CC12CN3C(CO1)C23,0.567,73.86,-0.2384,0.0251,0.2635,0.124668,28.334,-400.657594,-400.65058,-400.649636,-400.688764,9
34092,C#CC12COC3C(N1)C23,0.8097,73.62,-0.2194,0.027,0.2465,0.125239,28.286,-400.65816,-400.651198,-400.650254,-400.689295,9
34093,C#CC12COC3C(O1)C23,2.1133,70.13,-0.2256,0.0096,0.2351,0.112121,27.684,-420.532255,-420.525365,-420.524421,-420.563363,9
34094,N#CC12CC3C(CC1)C23,4.2984,78.96,-0.2754,0.0313,0.3067,0.150634,28.556,-364.814611,-364.807578,-364.806634,-364.845862,9
34095,N#CC12CC3C(CC1)N23,5.0633,75.31,-0.2569,0.0141,0.2709,0.138823,27.769,-380.856503,-380.849548,-380.848604,-380.887726,9
34096,N#CC12CC3C(CN1)C23,4.6229,75.6,-0.2356,0.0247,0.2604,0.138972,27.995,-380.850047,-380.843114,-380.84217,-380.88121,9
34097,N#CC12CC3C(CO1)C23,5.0541,72.06,-0.2636,0.0143,0.2779,0.12616,27.142,-400.728679,-400.721882,-400.720938,-400.759763,9
34098,N#CC12CC3C(OC1)C23,3.1829,71.78,-0.2522,0.0187,0.2709,0.126447,27.006,-400.728986,-400.722218,-400.721274,-400.760061,9
34099,N#CC12CC3C1N3CC2,3.2844,75.71,-0.2582,0.0244,0.2827,0.138808,27.647,-380.851866,-380.844982,-380.844038,-380.883017,9
34100,N#CC12CCC3C(N1)C23,4.9917,75.22,-0.2415,0.0187,0.2602,0.13913,27.804,-380.850412,-380.84353,-380.842586,-380.88155,9
34101,N#CC12CCC3C(O1)C23,4.6117,71.7,-0.2531,0.0011,0.2542,0.126013,27.247,-400.726211,-400.719386,-400.718441,-400.757336,9
34102,N#CC12CN3C(CC1)C23,3.8264,75.33,-0.2482,0.0208,0.269,0.138918,27.68,-380.849865,-380.84297,-380.842026,-380.881017,9
34103,N#CC12CN3C(CN1)C23,3.7814,71.96,-0.2382,0.0134,0.2517,0.127213,27.114,-396.884272,-396.877482,-396.876538,-396.915334,9
34104,N#CC12CN3C(CO1)C23,3.8723,68.39,-0.2596,0.0036,0.2631,0.114321,26.318,-416.761755,-416.755083,-416.754139,-416.792753,9
34105,N#CC12CNC3C(N1)C23,4.8167,71.7,-0.2258,0.0145,0.2403,0.127643,27.231,-396.884713,-396.877936,-396.876991,-396.915766,9
34106,N#CC12CNC3C(O1)C23,4.625,68.35,-0.2326,-0.0044,0.2282,0.114454,26.678,-416.75697,-416.75025,-416.749306,-416.78801,9
34107,N#CC12COC3C(N1)C23,3.6144,68.1,-0.2387,0.0053,0.244,0.114926,26.24,-416.763401,-416.756787,-416.755843,-416.794361,9
34108,N#CC12COC3C(O1)C23,3.5125,64.67,-0.2462,-0.0135,0.2328,0.101706,25.694,-436.635189,-436.628633,-436.627689,-436.66613,9
34109,C#CC12CC3C(C1)OC23,1.6331,78.55,-0.2349,0.0415,0.2765,0.136995,28.507,-384.614622,-384.607792,-384.606848,-384.645589,9
34110,C#CC12CC3C(CC13)C2,0.8567,85.95,-0.2485,0.0469,0.2954,0.161142,29.861,-348.693024,-348.685994,-348.68505,-348.724087,9
34111,C#CC12CC3C(CC13)O2,1.7995,78.78,-0.2434,0.0314,0.2748,0.136579,28.577,-384.611319,-384.604493,-384.603549,-384.642244,9
34112,C#CC12CC3C(CN13)C2,1.7843,82.24,-0.2334,0.0304,0.2638,0.149447,29.033,-364.725887,-364.718988,-364.718043,-364.756844,9
34113,C#CC12CC3CC1C3O2,1.7866,78.31,-0.2456,0.02,0.2656,0.136816,28.488,-384.612713,-384.605896,-384.604952,-384.643655,9
34114,C#CC12CC3NC1C3O2,1.6362,75.47,-0.2322,0.0165,0.2487,0.125387,27.788,-400.655073,-400.648371,-400.647427,-400.68596,9
34115,C#CC12CC3OC1C3N2,1.6445,75.01,-0.2358,0.0279,0.2637,0.125405,27.792,-400.654533,-400.647838,-400.646894,-400.685413,9
34116,C#CC12CC3OC1C3O2,0.3511,71.34,-0.2432,0.0123,0.2554,0.112489,27.142,-420.532771,-420.526157,-420.525213,-420.563616,9
34117,C#CC12CN3C(CC13)C2,1.0879,82.11,-0.2296,0.038,0.2676,0.149551,29.013,-364.727478,-364.72056,-364.719616,-364.758493,9
34118,N#CC12CC3C(C1)OC23,4.4721,72.88,-0.2626,0.0205,0.2831,0.12682,26.349,-400.722081,-400.715623,-400.714679,-400.752867,9
34119,N#CC12CC3C(CC13)C2,4.4412,80.13,-0.2912,0.0268,0.318,0.15101,27.694,-364.801361,-364.794704,-364.79376,-364.832245,9
34120,N#CC12CC3C(CC13)N2,4.3758,76.76,-0.2475,0.0208,0.2683,0.139354,27.126,-380.837459,-380.830903,-380.829959,-380.868265,9
34121,N#CC12CC3C(CC13)O2,4.9155,73.08,-0.2676,0.0102,0.2778,0.126293,26.519,-400.716489,-400.710017,-400.709072,-400.74724,9
34122,N#CC12CC3C(CN13)C2,5.0072,76.39,-0.2533,0.0095,0.2628,0.139254,26.912,-380.832311,-380.82578,-380.824835,-380.863085,9
34123,N#CC12CC3C1CN3C2,3.3149,76.84,-0.2448,0.0188,0.2636,0.139345,26.872,-380.827503,-380.820968,-380.820024,-380.858322,9
34124,N#CC12CC3CC1C3N2,4.744,76.43,-0.2566,0.013,0.2696,0.13946,27.019,-380.84025,-380.833714,-380.83277,-380.871054,9
34125,N#CC12CC3CC1C3O2,4.7442,72.57,-0.268,-0.0021,0.2659,0.126516,26.441,-400.717164,-400.710699,-400.709755,-400.747928,9
34126,N#CC12CC3NC1C3N2,4.2143,73.63,-0.2523,0.01,0.2624,0.128022,26.361,-396.883026,-396.876598,-396.875654,-396.913779,9
34127,N#CC12CC3NC1C3O2,4.035,69.89,-0.2557,-0.0053,0.2504,0.115043,25.762,-416.759457,-416.753101,-416.752157,-416.790173,9
34128,N#CC12CC3OC1C3N2,4.5741,69.4,-0.2596,0.006,0.2657,0.115108,25.722,-416.760281,-416.753938,-416.752994,-416.790991,9
34129,N#CC12CC3OC1C3O2,3.9886,65.74,-0.27,-0.0105,0.2595,0.102113,25.119,-436.636216,-436.629944,-436.629,-436.666895,9
34130,N#CC12CN3C(CC13)C2,3.2853,76.44,-0.2519,0.0169,0.2688,0.139342,26.899,-380.834706,-380.828149,-380.827205,-380.865548,9
34131,C#CC12CC3C1C=CC23,0.4714,83.81,-0.2243,-0.0056,0.2187,0.136663,28.965,-347.465723,-347.458781,-347.457837,-347.496753,9
34132,C#CC12CN3C1C=CC23,1.4094,79.46,-0.2261,-0.0181,0.208,0.125012,28.154,-363.493372,-363.486533,-363.485589,-363.524378,9
34133,C#CC12OC3C1C=CC23,1.9051,76.21,-0.235,-0.0202,0.2148,0.111876,27.934,-383.37356,-383.366731,-383.365787,-383.404569,9
34134,N#CC12CC3C1C=CC23,4.1409,77.78,-0.2433,-0.0234,0.2198,0.126488,26.838,-363.572507,-363.565926,-363.564982,-363.60337,9
34135,N#CC12CN3C1C=CC23,2.3851,73.65,-0.2448,-0.0364,0.2084,0.11467,26.155,-379.59896,-379.592448,-379.591504,-379.629824,9
34136,N#CC12NC3C1C=CC23,4.3097,74.08,-0.2516,-0.0326,0.219,0.114809,26.239,-379.601859,-379.595353,-379.594408,-379.632705,9
34137,N#CC12OC3C1C=CC23,4.52,70.21,-0.2582,-0.0396,0.2187,0.101492,25.933,-399.476319,-399.469824,-399.46888,-399.507179,9
34138,C#CC12CC3C1CCC23,0.6736,86.27,-0.2501,0.0455,0.2956,0.160997,30.112,-348.694002,-348.6867,-348.685756,-348.725484,9
34139,C#CC12CC3C1CCN23,1.5317,82.59,-0.2351,0.0287,0.2638,0.149014,29.456,-364.723956,-364.716768,-364.715823,-364.755321,9
34140,C#CC12CC3C1COC23,1.4862,79.25,-0.234,0.0395,0.2735,0.13692,28.618,-384.613354,-384.606336,-384.605392,-384.644608,9
34141,C#CC12CN3C1CCC23,1.2805,82.11,-0.2377,0.0368,0.2745,0.149296,29.36,-364.722737,-364.715528,-364.714584,-364.754198,9
34142,C#CC12NC3C1COC23,0.3849,75.66,-0.2379,0.022,0.2599,0.125335,27.924,-400.643819,-400.636901,-400.635957,-400.675037,9
34143,C#CC12OC3C1CCC23,2.2795,78.54,-0.2312,0.015,0.2462,0.136322,29.051,-384.601192,-384.594026,-384.593082,-384.632632,9
34144,C#CC12OC3C1COC23,1.5989,71.86,-0.2402,0.0076,0.2478,0.112143,27.545,-420.518375,-420.511492,-420.510548,-420.549589,9
34145,N#CC12CC3C1CCC23,4.2463,80.45,-0.2942,0.0254,0.3196,0.150836,27.979,-364.801441,-364.794508,-364.793564,-364.832747,9
34146,N#CC12CC3C1CCN23,4.3193,76.83,-0.2557,0.0077,0.2634,0.138762,27.383,-380.829185,-380.822349,-380.821405,-380.860383,9
34147,N#CC12CC3C1COC23,4.4066,73.52,-0.2588,0.0189,0.2776,0.126759,26.471,-400.719781,-400.713135,-400.712191,-400.750855,9
34148,N#CC12CN3C1CCC23,2.5324,76.48,-0.2561,0.016,0.2721,0.138991,27.34,-380.828959,-380.82209,-380.821146,-380.860263,9
34149,N#CC12NC3C1CCC23,4.5115,76.75,-0.2524,0.0072,0.2595,0.139215,27.361,-380.830565,-380.823718,-380.822774,-380.86184,9
34150,N#CC12NC3C1CNC23,5.3126,73.53,-0.2372,0.0076,0.2448,0.127812,26.762,-396.868056,-396.861359,-396.860415,-396.899157,9
34151,N#CC12NC3C1COC23,4.0435,69.98,-0.2624,-0.0001,0.2624,0.115055,25.852,-416.748259,-416.741699,-416.740755,-416.779302,9
34152,N#CC12OC3C1CCC23,4.7965,72.81,-0.2547,-0.0073,0.2474,0.125991,27.015,-400.704875,-400.698059,-400.697114,-400.736142,9
34153,N#CC12OC3C1CNC23,5.5368,69.66,-0.2427,-0.0073,0.2354,0.114541,26.437,-416.741688,-416.735016,-416.734072,-416.772788,9
34154,N#CC12OC3C1COC23,4.3461,66.22,-0.2654,-0.0155,0.2499,0.101797,25.503,-436.620931,-436.614403,-436.613459,-436.651967,9
34155,C#CC12CC3C1C1C2N31,1.3401,78.35,-0.2286,0.031,0.2596,0.124959,27.389,-363.488465,-363.481886,-363.480942,-363.519164,9
34156,C#CC12CC3C4C(C13)N24,2.038,78.46,-0.2309,0.029,0.2599,0.124868,27.392,-363.487322,-363.480756,-363.479812,-363.517985,9
34157,C#CC12CC3C4C(C14)C23,0.8391,82.1,-0.2361,0.0413,0.2774,0.136624,28.311,-347.44702,-347.440331,-347.439387,-347.47776,9
34158,C#CC12CC3C4C(C14)N23,1.9112,78.25,-0.2284,0.022,0.2504,0.124933,27.416,-363.484213,-363.47764,-363.476696,-363.514887,9
34159,C#CC12CC3C4C1N4C23,1.8462,77.77,-0.2333,0.0318,0.2651,0.125161,27.274,-363.490787,-363.484228,-363.483284,-363.521483,9
34160,C#CC12CN3C4C(C14)C23,1.1951,78.11,-0.2228,0.0316,0.2544,0.124978,27.393,-363.479175,-363.472613,-363.471669,-363.50986,9
34161,C#CC12NC3C4C1N4C23,1.4098,74.11,-0.2297,0.0166,0.2463,0.113643,26.515,-379.524989,-379.518585,-379.517641,-379.555582,9
34162,C#CC12OC3C4C(C14)C23,1.9125,74.29,-0.2473,0.017,0.2643,0.112428,26.793,-383.366299,-383.359872,-383.358928,-383.396891,9
34163,C#CC12OC3C4C1N4C23,0.1204,70.18,-0.2526,0.0041,0.2567,0.100822,25.782,-399.407769,-399.401468,-399.400524,-399.438316,9
34164,N#CC12CC3C1C1C2N31,3.0803,72.54,-0.2513,0.0094,0.2606,0.114785,25.216,-379.594952,-379.58875,-379.587806,-379.625466,9
34165,N#CC12CC3C4C(C13)N24,5.1159,72.54,-0.254,0.0074,0.2614,0.114642,25.27,-379.593123,-379.586922,-379.585978,-379.623607,9
34166,N#CC12CC3C4C(C14)C23,4.4357,76.17,-0.2637,0.0204,0.2841,0.126522,26.1,-363.554934,-363.54863,-363.547686,-363.585489,9
34167,N#CC12CC3C4C(C14)N23,4.9317,72.32,-0.25,0.0003,0.2503,0.114705,25.29,-379.589763,-379.583557,-379.582613,-379.620254,9
34168,N#CC12CC3C4C1N4C23,4.3731,71.99,-0.2541,0.0097,0.2638,0.114966,25.122,-379.597083,-379.590896,-379.589952,-379.627595,9
34169,N#CC12CN3C4C(C14)C23,3.3137,72.34,-0.2445,0.0097,0.2541,0.114794,25.234,-379.585828,-379.57964,-379.578695,-379.616333,9
34170,N#CC12NC3C4C(C14)C23,4.3424,72.46,-0.2467,0.0064,0.253,0.114948,25.42,-379.587884,-379.581713,-379.580769,-379.618354,9
34171,N#CC12NC3C4C1N4C23,3.7412,68.4,-0.2511,-0.0064,0.2447,0.103282,24.471,-395.628965,-395.622909,-395.621965,-395.65939,9
34172,N#CC12OC3C4C(C14)C23,4.8355,68.49,-0.2735,-0.0059,0.2676,0.102127,24.715,-399.470408,-399.464335,-399.463391,-399.500828,9
34173,N#CC12OC3C4C1N4C23,3.7925,64.51,-0.2735,-0.0198,0.2537,0.090423,23.769,-415.51003,-415.504071,-415.503127,-415.540408,9
34174,C#CC12CC3C4C1C2N34,1.3329,78.22,-0.2266,0.0374,0.2639,0.125274,27.579,-363.519725,-363.51309,-363.512145,-363.550455,9
34175,C#CC12CC3C4C3C1C24,1.0165,81.86,-0.2272,0.0469,0.2741,0.136904,28.562,-347.47773,-347.470979,-347.470035,-347.508498,9
34176,C#CC12CC3C4C3N1C24,2.1216,78.16,-0.2286,0.0321,0.2606,0.125117,27.636,-363.517928,-363.511298,-363.510354,-363.548627,9
34177,C#CC12CN3C4C3C1C24,1.172,78.06,-0.2375,0.0356,0.2731,0.125279,27.579,-363.517904,-363.511287,-363.510343,-363.548614,9
34178,C#CC12OC3C4C3C1C24,1.7131,74.17,-0.2342,0.0319,0.2661,0.112685,26.939,-383.391779,-383.385339,-383.384395,-383.422337,9
34179,N#CC12CC3C4C1C2N34,3.5312,72.49,-0.2508,0.0169,0.2678,0.115104,25.376,-379.62642,-379.620167,-379.619223,-379.65697,9
34180,N#CC12CC3C4C3C1C24,4.6123,76.0,-0.249,0.0272,0.2762,0.126797,26.317,-363.585733,-363.579374,-363.57843,-363.616318,9
34181,N#CC12CC3C4C3N1C24,5.323,72.35,-0.2525,0.0109,0.2634,0.114891,25.482,-379.623828,-379.617573,-379.616629,-379.654346,9
34182,N#CC12CN3C4C3C1C24,3.5257,72.35,-0.2565,0.0154,0.2719,0.115107,25.374,-379.624745,-379.61851,-379.617565,-379.655277,9
34183,N#CC12NC3C4C3C1C24,4.6819,72.4,-0.2431,0.0209,0.2639,0.115304,25.622,-379.621111,-379.614914,-379.613969,-379.651565,9
34184,N#CC12OC3C4C3C1C24,4.9966,68.46,-0.2608,0.0098,0.2706,0.102425,24.797,-399.496482,-399.490411,-399.489467,-399.526869,9
34185,C#CC12CC3C=CC1C23,0.7244,85.23,-0.2189,0.0034,0.2223,0.136852,29.269,-347.49415,-347.487115,-347.486171,-347.525216,9
34186,C#CC12CC3C=CC1N23,1.8451,81.1,-0.2162,-0.011,0.2052,0.125214,28.334,-363.536531,-363.529612,-363.528667,-363.567536,9
34187,C#CC12CC3N=CN1C23,1.6769,76.55,-0.2484,-0.0221,0.2263,0.113468,27.256,-379.59028,-379.583544,-379.5826,-379.621179,9
34188,C#CC12OC3C=CC1C23,1.7008,78.87,-0.2224,-0.0165,0.2059,0.112258,28.03,-383.406992,-383.400144,-383.399199,-383.437949,9
34189,N#CC12CC3C=CC1C23,4.3815,78.87,-0.2436,-0.0142,0.2294,0.126847,26.959,-363.601703,-363.595079,-363.594134,-363.632575,9
34190,N#CC12CC3C=CC1N23,4.8686,74.85,-0.2403,-0.03,0.2103,0.115049,26.137,-379.641854,-379.635319,-379.634375,-379.672673,9
34191,N#CC12CC3N=CN1C23,3.1379,70.34,-0.2741,-0.0412,0.2328,0.103227,25.116,-395.694187,-395.687826,-395.686882,-395.724904,9
34192,N#CC12NC3C=CC1C23,4.2915,75.48,-0.2371,-0.0234,0.2137,0.114978,26.495,-379.627221,-379.620672,-379.619728,-379.658038,9
34193,N#CC12OC3C=CC1C23,4.6804,72.33,-0.2505,-0.0368,0.2136,0.102071,25.838,-399.510712,-399.504249,-399.503305,-399.541486,9
34194,C#CC12CC3CC(C1)C23,0.8275,85.85,-0.244,0.042,0.2861,0.160289,30.569,-348.684476,-348.677108,-348.676164,-348.715874,9
34195,C#CC12CC3CC(C1)N23,1.8874,81.85,-0.228,0.0226,0.2506,0.148671,29.705,-364.724885,-364.717624,-364.71668,-364.756231,9
34196,C#CC12CC3CC(O1)C23,1.9292,78.72,-0.2431,0.0204,0.2634,0.136068,29.016,-384.605363,-384.598279,-384.597335,-384.636555,9
34197,C#CC12CC3CN(C1)C23,1.4207,82.11,-0.2119,0.0333,0.2453,0.148748,29.573,-364.715263,-364.708056,-364.707112,-364.746568,9
34198,C#CC12CC3OC(C1)C23,1.1504,78.31,-0.2456,0.0351,0.2807,0.136203,29.029,-384.60693,-384.599843,-384.598899,-384.638135,9
34199,C#CC12CN3CC(N1)C23,1.0037,78.72,-0.2065,0.0239,0.2304,0.137209,28.851,-380.754989,-380.747932,-380.746988,-380.786179,9
34200,C#CC12CN3CC(O1)C23,0.6438,75.09,-0.2212,0.0105,0.2317,0.124409,28.081,-400.633943,-400.627003,-400.626059,-400.665056,9
34201,N#CC12CC3CC(C1)C23,4.3879,79.92,-0.2829,0.0214,0.3043,0.150244,28.342,-364.792922,-364.785946,-364.785002,-364.824123,9
34202,N#CC12CC3CC(C1)N23,5.0257,75.9,-0.2482,0.0015,0.2497,0.138504,27.567,-380.831266,-380.824378,-380.823434,-380.862418,9
34203,N#CC12CC3CC(N1)C23,4.9582,76.42,-0.2422,0.0126,0.2547,0.138661,27.697,-380.832697,-380.825852,-380.824908,-380.863792,9
34204,N#CC12CC3CC(O1)C23,4.8668,72.86,-0.2664,-0.0016,0.2648,0.125807,26.941,-400.710569,-400.70384,-400.702896,-400.741587,9
34205,N#CC12CC3CN(C1)C23,4.0264,76.28,-0.2302,0.0119,0.2421,0.138632,27.395,-380.82245,-380.815625,-380.814681,-380.853561,9
34206,N#CC12CC3OC(C1)C23,2.7615,72.56,-0.2622,0.0138,0.276,0.126085,26.836,-400.714249,-400.707545,-400.706601,-400.745263,9
34207,N#CC12CN3CC(N1)C23,4.2579,72.93,-0.2254,0.0021,0.2275,0.126981,26.756,-396.861053,-396.854357,-396.853413,-396.892062,9
34208,N#CC12CN3CC(O1)C23,3.7799,69.34,-0.2406,-0.0121,0.2285,0.114072,26.055,-416.737746,-416.731151,-416.730207,-416.768687,9
34209,C#CC12CC3CC1C2C3,1.1208,85.83,-0.2306,0.0569,0.2875,0.161913,29.832,-348.741567,-348.734526,-348.733582,-348.772628,9
34210,C#CC12CC3CC1C2O3,1.2667,78.34,-0.2272,0.0483,0.2756,0.137673,28.446,-384.658366,-384.65154,-384.650596,-384.689325,9
34211,C#CC12CC3CC1N2C3,2.0918,82.07,-0.2354,0.0419,0.2772,0.150063,28.939,-364.779159,-364.772256,-364.771312,-364.810129,9
34212,C#CC12CC3OC1C2O3,0.8182,70.62,-0.2395,0.0384,0.2779,0.113561,26.885,-420.578241,-420.571671,-420.570727,-420.609079,9
34213,C#CC12OC3CC1C2C3,1.9217,78.47,-0.2271,0.0347,0.2618,0.137588,28.378,-384.65668,-384.649893,-384.648948,-384.687577,9
34214,C#CC12OC3CC1C2O3,1.88,70.88,-0.235,0.0241,0.2591,0.113456,26.834,-420.577056,-420.570518,-420.569574,-420.607834,9
34215,N#CC12CC3CC1C2C3,4.716,79.91,-0.2714,0.0377,0.3091,0.151863,27.563,-364.850243,-364.843602,-364.842658,-364.881118,9
34216,N#CC12CC3CC1C2O3,4.1378,72.61,-0.2567,0.0283,0.2849,0.127562,26.198,-400.765992,-400.759562,-400.758618,-400.796763,9
34217,N#CC12CC3CC1N2C3,5.3487,76.22,-0.2642,0.0211,0.2853,0.139877,26.782,-380.885915,-380.879386,-380.878441,-380.916708,9
34218,N#CC12CC3OC1C2O3,2.9152,65.12,-0.2717,0.0172,0.2889,0.103391,24.661,-436.684622,-436.678442,-436.677498,-436.715274,9
34219,N#CC12CN3CC1C2C3,3.8324,76.26,-0.2592,0.0317,0.2909,0.14055,26.552,-380.880001,-380.873539,-380.872595,-380.910766,9
34220,N#CC12NC3CC1C2C3,4.8799,76.36,-0.2418,0.0242,0.266,0.140305,26.918,-380.885211,-380.878698,-380.877754,-380.915997,9
34221,N#CC12OC3CC1C2C3,5.2088,72.67,-0.2562,0.0131,0.2693,0.127366,26.223,-400.762197,-400.755786,-400.754842,-400.792917,9
34222,N#CC12OC3CC1C2O3,4.4566,65.28,-0.2655,0.0016,0.267,0.103183,24.698,-436.681085,-436.674919,-436.673975,-436.711685,9
34223,C#CC12CC3CC1CC23,0.7634,86.15,-0.2422,0.0432,0.2854,0.161327,29.798,-348.694189,-348.687162,-348.686218,-348.725235,9
34224,C#CC12CC3CC1CN23,1.6573,82.26,-0.2321,0.0251,0.2572,0.149532,29.023,-364.726778,-364.719869,-364.718925,-364.757736,9
34225,C#CC12CC3CC1OC23,1.6278,78.51,-0.2426,0.0352,0.2778,0.137039,28.455,-384.614472,-384.607636,-384.606692,-384.645452,9
34226,C#CC12CC3CN1CC23,1.841,82.59,-0.2273,0.0333,0.2606,0.149531,28.988,-364.719188,-364.7123,-364.711355,-364.750126,9
34227,C#CC12CC3OC1CC23,1.173,78.96,-0.2398,0.0343,0.2741,0.136902,28.553,-384.614656,-384.607806,-384.606862,-384.645619,9
34228,C#CC12CN3CC1CC23,1.1612,82.39,-0.2263,0.0348,0.261,0.14969,28.947,-364.720817,-364.713913,-364.712969,-364.751811,9
34229,C#CC12NC3CC1NC23,1.5914,79.01,-0.2232,0.0294,0.2525,0.13841,28.366,-380.770384,-380.763606,-380.762662,-380.801292,9
34230,C#CC12NC3CC1OC23,1.0557,75.0,-0.2351,0.0211,0.2563,0.125473,27.783,-400.649509,-400.642789,-400.641845,-400.680422,9
34231,C#CC12OC3CC1CC23,1.8299,78.51,-0.2402,0.0186,0.2588,0.136943,28.458,-384.614122,-384.607289,-384.606345,-384.64509,9
34232,C#CC12OC3CC1NC23,1.8572,75.17,-0.2396,0.0175,0.257,0.125482,27.72,-400.654306,-400.647607,-400.646662,-400.685189,9
34233,C#CC12OC3CC1OC23,0.402,71.26,-0.2511,0.0091,0.2602,0.11257,27.094,-420.5329,-420.526269,-420.525325,-420.563783,9
34234,N#CC12CC3CC1CC23,4.3655,80.2,-0.2834,0.0228,0.3063,0.151244,27.594,-364.802252,-364.795606,-364.794662,-364.833121,9
34235,N#CC12CC3CC1CN23,4.6225,76.36,-0.2533,0.0039,0.2572,0.139298,26.92,-380.832605,-380.826054,-380.82511,-380.863393,9
34236,N#CC12CC3CC1NC23,5.3302,76.72,-0.2528,0.0219,0.2747,0.139831,26.859,-380.842511,-380.835994,-380.83505,-380.873302,9
34237,N#CC12CC3CC1OC23,4.4752,72.73,-0.2668,0.0135,0.2803,0.126873,26.296,-400.721089,-400.714627,-400.713682,-400.751889,9
34238,N#CC12CC3CN1CC23,4.9686,76.64,-0.2486,0.0126,0.2613,0.13933,26.866,-380.825261,-380.818736,-380.817792,-380.856028,9
34239,N#CC12CC3OC1CC23,3.3522,73.21,-0.2652,0.0132,0.2784,0.126745,26.374,-400.721423,-400.71495,-400.714006,-400.752209,9
34240,N#CC12CN3CC1CC23,3.1373,76.58,-0.2477,0.0135,0.2612,0.139508,26.805,-380.827736,-380.821199,-380.820255,-380.858561,9
34241,N#CC12NC3CC1CC23,4.3353,76.59,-0.2448,0.0083,0.2531,0.139607,26.999,-380.835649,-380.829098,-380.828154,-380.86647,9
34242,N#CC12NC3CC1NC23,5.0999,73.2,-0.2429,0.0076,0.2506,0.128146,26.287,-396.875868,-396.869445,-396.868501,-396.906607,9
34243,N#CC12NC3CC1OC23,3.9742,69.29,-0.2573,-0.0015,0.2558,0.115153,25.725,-416.753921,-416.747553,-416.746609,-416.784666,9
34244,N#CC12OC3CC1CC23,4.7757,72.68,-0.2665,-0.004,0.2625,0.126661,26.388,-400.71849,-400.712011,-400.711067,-400.74929,9
34245,N#CC12OC3CC1NC23,5.46,69.4,-0.2588,-0.0053,0.2535,0.115173,25.672,-416.758115,-416.751766,-416.750822,-416.788827,9
34246,N#CC12OC3CC1OC23,4.133,65.6,-0.2739,-0.0147,0.2592,0.102185,25.085,-436.635628,-436.629339,-436.628395,-436.666343,9
34247,C#CC12CC3CCC1C23,1.0547,86.67,-0.2298,0.044,0.2737,0.160863,30.675,-348.710185,-348.702736,-348.701792,-348.741727,9
34248,C#CC12CC3CCC1N23,1.9256,82.83,-0.2299,0.0251,0.255,0.149209,29.783,-364.754154,-364.74681,-364.745866,-364.785648,9
34249,C#CC12CC3CCN1C23,1.8664,83.05,-0.2371,0.0336,0.2708,0.149022,29.713,-364.746063,-364.738799,-364.737854,-364.777452,9
34250,C#CC12CC3COC1C23,1.7447,79.76,-0.2244,0.0366,0.261,0.136753,29.094,-384.626814,-384.61964,-384.618695,-384.658169,9
34251,C#CC12CC3OCC1C23,0.905,79.18,-0.2391,0.0342,0.2733,0.136801,29.097,-384.628929,-384.621752,-384.620808,-384.660286,9
34252,C#CC12CN3CCC1C23,1.2239,83.05,-0.2238,0.0374,0.2612,0.149273,29.678,-364.740628,-364.733379,-364.732434,-364.772003,9
34253,C#CC12NC3COC1C23,2.6299,76.47,-0.213,0.0229,0.236,0.125144,28.418,-400.655461,-400.648425,-400.647481,-400.686713,9
34254,C#CC12OC3CCC1C23,1.9914,79.48,-0.2225,0.0205,0.243,0.136493,29.185,-384.625425,-384.618222,-384.617278,-384.656817,9
34255,C#CC12OC3COC1C23,2.2361,72.86,-0.2186,0.0107,0.2293,0.112232,27.629,-420.537095,-420.53017,-420.529225,-420.568291,9
34256,N#CC12CC3CCC1C23,4.6792,80.53,-0.2686,0.0236,0.2922,0.150856,28.385,-364.818307,-364.811265,-364.810321,-364.849654,9
34257,N#CC12CC3CCC1N23,5.102,76.74,-0.2581,0.0035,0.2616,0.139057,27.6,-380.859975,-380.853016,-380.852071,-380.89128,9
34258,N#CC12CC3CCN1C23,5.3068,76.96,-0.2646,0.0123,0.2769,0.13888,27.547,-380.852516,-380.845625,-380.844681,-380.88373,9
34259,N#CC12CC3COC1C23,4.7383,73.72,-0.2514,0.0159,0.2673,0.126688,26.84,-400.733883,-400.727107,-400.726163,-400.765048,9
34260,N#CC12CC3OCC1C23,3.0428,73.24,-0.263,0.0134,0.2764,0.126724,26.849,-400.735862,-400.729084,-400.728139,-400.767026,9
34261,N#CC12CN3CCC1C23,4.1187,77.03,-0.2443,0.0161,0.2604,0.139188,27.444,-380.847466,-380.84061,-380.839666,-380.878654,9
34262,N#CC12NC3CCC1C23,4.4623,77.19,-0.2336,0.0098,0.2434,0.139214,27.78,-380.848594,-380.841675,-380.84073,-380.879844,9
34263,N#CC12NC3CNC1C23,5.294,74.13,-0.2286,0.0082,0.2368,0.127557,27.308,-396.880645,-396.87382,-396.872876,-396.911802,9
34264,N#CC12NC3COC1C23,4.8356,70.48,-0.2372,0.0006,0.2378,0.114919,26.265,-416.7604,-416.753739,-416.752795,-416.791475,9
34265,N#CC12OC3CCC1C23,5.0958,73.44,-0.2502,-0.0023,0.2479,0.126272,27.04,-400.730032,-400.723205,-400.722261,-400.761247,9
34266,N#CC12OC3CNC1C23,5.8585,70.39,-0.2325,-0.0044,0.228,0.114631,26.552,-416.761749,-416.755027,-416.754083,-416.792853,9
34267,N#CC12OC3COC1C23,4.9766,66.89,-0.2441,-0.0126,0.2315,0.101976,25.501,-436.640469,-436.633915,-436.632971,-436.671488,9
34268,C#CC12CC=C3CC1C23,0.5883,86.8,-0.2154,-0.0378,0.1776,0.135392,29.872,-347.418432,-347.411176,-347.410232,-347.449651,9
34269,C#CC12CC=C3CN1C23,0.9205,83.98,-0.2174,-0.0435,0.1739,0.123438,29.259,-363.450296,-363.443077,-363.442133,-363.481503,9
34270,C#CC12CN=C3CC1N23,2.0752,77.92,-0.2446,-0.0519,0.1927,0.11229,27.909,-379.529654,-379.522706,-379.521762,-379.560701,9
34271,C#CC12CN=C3NC1C23,3.3128,78.61,-0.2331,-0.0622,0.1708,0.111366,28.751,-379.491797,-379.484677,-379.483733,-379.522969,9
34272,C#CC12CN=C3OC1C23,3.2298,74.55,-0.2286,-0.0678,0.1608,0.098297,28.484,-399.370237,-399.363052,-399.362107,-399.401523,9
34273,N#CC12CC=C3CC1C23,3.7184,80.62,-0.2331,-0.0546,0.1785,0.125262,27.67,-363.525739,-363.518864,-363.51792,-363.556778,9
34274,N#CC12CC=C3CN1C23,4.2417,77.66,-0.2363,-0.0617,0.1746,0.113275,27.078,-379.555585,-379.548755,-379.547811,-379.586597,9
34275,N#CC12CN=C3CC1N23,3.313,72.01,-0.2645,-0.0713,0.1933,0.101942,25.873,-395.633247,-395.626647,-395.625703,-395.66412,9
34276,N#CC12CN=C3NC1C23,3.1124,72.6,-0.252,-0.0814,0.1706,0.101102,26.614,-395.596618,-395.589869,-395.588925,-395.62761,9
34277,N#CC12CN=C3OC1C23,2.096,68.61,-0.2496,-0.0882,0.1614,0.088067,26.333,-415.474231,-415.467418,-415.466474,-415.505335,9
34278,C#CC12CC(CO1)C=C2,1.7835,78.82,-0.2419,-0.0007,0.2412,0.136735,29.501,-384.648935,-384.641797,-384.640853,-384.68009,9
34279,C#CC12CCC(C1)C=C2,0.9013,85.66,-0.2395,0.0155,0.255,0.161225,30.938,-348.733932,-348.72654,-348.725596,-348.765282,9
34280,C#CC12CCC(O1)C=C2,1.8243,78.13,-0.2511,0.0055,0.2566,0.136801,29.56,-384.652528,-384.645344,-384.6444,-384.683765,9
34281,C#CC12COC(C1)C=C2,1.0829,78.34,-0.2441,0.0013,0.2454,0.137001,29.472,-384.650667,-384.643517,-384.642573,-384.681865,9
34282,C#CC12COC(O1)C=C2,1.6949,70.77,-0.2533,-0.0083,0.245,0.112608,28.028,-420.572533,-420.565609,-420.564665,-420.603604,9
34283,C#CC12OCC(O1)C=C2,1.7192,71.11,-0.2514,-0.0101,0.2413,0.112393,28.061,-420.570266,-420.56335,-420.562406,-420.601301,9
34284,N#CC12CC(CN1)C=C2,4.4729,76.41,-0.2423,-0.0079,0.2344,0.139382,28.24,-380.874407,-380.867493,-380.866549,-380.90547,9
34285,N#CC12CC(CO1)C=C2,5.0959,73.15,-0.2639,-0.0197,0.2442,0.126468,27.434,-400.754582,-400.7478,-400.746856,-400.785556,9
34286,N#CC12CCC(C1)C=C2,4.4583,79.96,-0.2592,-0.0019,0.2573,0.151079,28.785,-364.8425,-364.835479,-364.834535,-364.873664,9
34287,N#CC12CCC(N1)C=C2,4.7688,76.26,-0.256,-0.0049,0.2511,0.13947,28.131,-380.877007,-380.870108,-380.869163,-380.908083,9
34288,N#CC12CCC(O1)C=C2,4.9865,72.56,-0.2708,-0.0132,0.2576,0.126508,27.505,-400.757988,-400.751157,-400.750213,-400.789045,9
34289,N#CC12COC(C1)C=C2,3.297,72.86,-0.263,-0.0167,0.2463,0.126772,27.362,-400.757498,-400.750709,-400.749765,-400.788514,9
34290,N#CC12COC(O1)C=C2,3.659,65.42,-0.2732,-0.0279,0.2453,0.102216,26.027,-436.675764,-436.669178,-436.668234,-436.706662,9
34291,N#CC12OCC(O1)C=C2,5.3186,65.59,-0.2724,-0.0304,0.2421,0.101982,26.094,-436.672749,-436.666169,-436.665224,-436.703606,9
34292,C#CC12CC(CO1)CO2,2.6347,73.58,-0.2513,0.0367,0.288,0.136753,29.175,-421.792739,-421.785505,-421.78456,-421.824166,9
34293,C#CC12CCC(C1)OC2,1.2458,80.51,-0.2438,0.0478,0.2916,0.161089,30.85,-385.87185,-385.864281,-385.863337,-385.903552,9
34294,C#CC12CCC(CC1)C2,0.8738,87.55,-0.251,0.0562,0.3072,0.185271,32.328,-349.951878,-349.944062,-349.943118,-349.983771,9
34295,C#CC12CCC(CC1)O2,1.6922,80.21,-0.2541,0.0339,0.288,0.161058,30.897,-385.875097,-385.867491,-385.866546,-385.906917,9
34296,C#CC12CCC(CO1)C2,1.9225,80.77,-0.2394,0.0407,0.2801,0.160788,30.89,-385.869845,-385.862286,-385.861342,-385.901515,9
34297,C#CC12CCC(CO1)O2,1.8161,73.14,-0.2563,0.0271,0.2834,0.136834,29.269,-421.796573,-421.789273,-421.788329,-421.828104,9
34298,C#CC12CCC(OC1)O2,1.6941,73.07,-0.2565,0.0218,0.2783,0.13706,29.236,-421.799177,-421.791866,-421.790922,-421.830744,9
34299,C#CC12COC(C1)OC2,1.9366,73.01,-0.2553,0.0373,0.2925,0.137355,29.085,-421.797135,-421.789885,-421.788941,-421.828631,9
34300,C#CC12COC(CO1)C2,1.3442,73.73,-0.2466,0.0289,0.2755,0.136708,29.363,-421.78721,-421.779916,-421.778972,-421.81868,9
34301,N#CC12CC(CO1)CO2,5.9078,68.17,-0.274,0.0162,0.2902,0.126418,27.198,-437.896736,-437.889843,-437.888899,-437.927981,9
34302,N#CC12CCC(C1)OC2,3.4407,75.06,-0.261,0.028,0.289,0.150904,28.728,-401.97933,-401.972126,-401.971182,-402.010851,9
34303,N#CC12CCC(CC1)C2,4.4066,81.92,-0.3004,0.0378,0.3382,0.175165,30.17,-366.061042,-366.053599,-366.052654,-366.092752,9
34304,N#CC12CCC(CC1)N2,4.5728,78.39,-0.2552,0.0233,0.2786,0.163755,29.476,-382.099852,-382.092541,-382.091597,-382.131472,9
34305,N#CC12CCC(CC1)O2,4.9106,74.71,-0.2785,0.0132,0.2916,0.150808,28.831,-401.98129,-401.974039,-401.973095,-402.012927,9
34306,N#CC12CCC(CN1)C2,4.9012,78.51,-0.2349,0.033,0.2679,0.16353,29.641,-382.096772,-382.08944,-382.088495,-382.128342,9
34307,N#CC12CCC(CO1)C2,5.1166,75.23,-0.2631,0.0207,0.2838,0.150549,28.831,-401.976352,-401.969148,-401.968204,-402.007841,9
34308,N#CC12CCC(CO1)O2,5.369,67.77,-0.2788,0.0057,0.2845,0.12644,27.318,-437.900141,-437.893172,-437.892227,-437.931498,9
34309,N#CC12CCC(OC1)O2,3.7162,67.75,-0.2755,-0.0003,0.2751,0.126715,27.224,-437.903184,-437.896213,-437.895269,-437.934578,9
34310,N#CC12CCN(CC1)C2,3.6183,78.66,-0.2437,0.0313,0.275,0.163905,29.102,-382.091765,-382.084577,-382.083633,-382.123223,9
34311,N#CC12CNC(CN1)C2,4.2397,75.17,-0.2393,0.0277,0.267,0.152171,29.023,-398.133552,-398.126329,-398.125385,-398.165043,9
34312,N#CC12CNC(CO1)C2,4.7398,71.88,-0.2473,0.0147,0.262,0.139221,28.209,-418.011988,-418.004907,-418.003963,-418.043369,9
34313,N#CC12COC(C1)OC2,1.907,67.78,-0.2733,0.0161,0.2894,0.127098,26.998,-437.902762,-437.895868,-437.894924,-437.934079,9
34314,N#CC12COC(CN1)C2,3.5173,71.7,-0.2416,0.0204,0.262,0.139336,28.143,-418.014032,-418.006958,-418.006014,-418.045403,9
34315,N#CC12COC(CO1)C2,3.8667,68.35,-0.2675,0.0074,0.2749,0.126383,27.343,-437.891786,-437.884839,-437.883894,-437.923077,9
34316,C#CC12CCC1=CCC2,0.8791,88.01,-0.2307,0.0145,0.2452,0.159572,32.161,-348.706379,-348.698329,-348.697385,-348.738664,9
34317,C#CC12CCC1=CCO2,1.6912,81.01,-0.237,-0.001,0.2361,0.135359,30.615,-384.621716,-384.613907,-384.612962,-384.653839,9
34318,C#CC12CCC=C1CO2,1.7089,80.55,-0.2445,-0.0027,0.2418,0.135621,30.511,-384.618895,-384.611128,-384.610184,-384.650953,9
34319,C#CC12CNC1=NCC2,2.4064,79.72,-0.2294,0.0159,0.2453,0.137283,30.283,-380.812152,-380.804481,-380.803537,-380.844053,9
34320,C#CC12COC1=NCC2,3.3171,75.06,-0.2485,0.0047,0.2532,0.124709,29.304,-400.685555,-400.678026,-400.677082,-400.717411,9
34321,N#CC12CCC1=CCC2,4.3277,82.49,-0.2484,-0.0034,0.245,0.149534,29.923,-364.815448,-364.807805,-364.806861,-364.847496,9
34322,N#CC12CCC1=CCN2,3.5706,79.5,-0.2346,-0.0096,0.225,0.137974,29.41,-380.853539,-380.84597,-380.845026,-380.885513,9
34323,N#CC12CCC1=CCO2,4.6989,75.53,-0.2573,-0.02,0.2373,0.125111,28.533,-400.728665,-400.72121,-400.720266,-400.760618,9
34324,N#CC12CCC=C1CN2,3.36,79.14,-0.2469,-0.0134,0.2335,0.138118,29.214,-380.850325,-380.842811,-380.841867,-380.882255,9
34325,N#CC12CCC=C1CO2,4.5739,75.04,-0.2638,-0.0224,0.2414,0.125288,28.454,-400.725273,-400.717844,-400.716899,-400.757203,9
34326,N#CC12CNC1=NCC2,4.49,74.46,-0.2491,-0.0028,0.2464,0.127105,28.131,-396.9191,-396.911806,-396.910862,-396.950806,9
34327,N#CC12COC1=NCC2,3.8772,69.94,-0.2729,-0.0156,0.2573,0.11444,27.199,-416.790965,-416.783803,-416.782859,-416.822631,9
34328,C#CC12CCC1C1CC21,0.7327,85.27,-0.2305,0.0407,0.2712,0.159401,31.718,-348.668227,-348.660534,-348.65959,-348.69994,9
34329,C#CC12CCC1C1CN21,2.0001,81.92,-0.2267,0.0294,0.2561,0.147607,30.866,-364.703516,-364.695981,-364.695037,-364.735077,9
34330,C#CC12CCC1C1NC21,1.4837,82.12,-0.2296,0.0387,0.2683,0.147921,30.935,-364.709122,-364.701542,-364.700598,-364.740799,9
34331,C#CC12CCC1C1OC21,1.2228,78.17,-0.2442,0.0307,0.275,0.135124,30.183,-384.593624,-384.586115,-384.585171,-384.625316,9
34332,C#CC12COC1C1CC21,1.4414,77.83,-0.2439,0.0286,0.2726,0.135682,29.863,-384.590209,-384.582822,-384.581878,-384.621749,9
34333,C#CC12COC1C1CN21,0.2748,74.65,-0.2389,0.0158,0.2547,0.123752,29.058,-400.623897,-400.616648,-400.615704,-400.655319,9
34334,C#CC12COC1C1NC21,2.6905,74.73,-0.2381,0.0263,0.2644,0.124095,29.09,-400.626209,-400.618959,-400.618015,-400.657661,9
34335,C#CC12COC1C1OC21,2.323,70.81,-0.2502,0.0179,0.2681,0.11133,28.308,-420.509738,-420.502572,-420.501628,-420.541183,9
34336,C#CC12OCC1C1CC21,1.962,78.16,-0.245,0.0135,0.2585,0.135543,29.91,-384.589736,-384.582348,-384.581404,-384.621261,9
34337,C#CC12OCC1C1NC21,3.0632,74.96,-0.2382,0.0121,0.2503,0.123984,29.121,-400.625569,-400.618316,-400.617371,-400.657016,9
34338,C#CC12OCC1C1OC21,2.8306,71.09,-0.2494,0.0034,0.2528,0.111224,28.345,-420.509427,-420.502254,-420.50131,-420.54087,9
34339,C#CC12OCC1N1CC21,0.3999,74.65,-0.2383,0.0028,0.2411,0.123812,29.029,-400.624668,-400.617426,-400.616482,-400.656089,9
34340,N#CC12CCC1C1CC21,4.258,79.43,-0.2579,0.02,0.2779,0.149373,29.457,-364.776626,-364.769331,-364.768387,-364.808145,9
34341,N#CC12CCC1C1CN21,5.1955,76.02,-0.2485,0.0078,0.2563,0.137444,28.706,-380.810266,-380.803104,-380.802159,-380.841645,9
34342,N#CC12CCC1C1NC21,4.0655,76.32,-0.2488,0.0179,0.2667,0.137843,28.701,-380.817294,-380.810105,-380.809161,-380.84878,9
34343,N#CC12CCC1C1OC21,3.1074,72.46,-0.2792,0.0095,0.2886,0.125034,27.956,-400.700767,-400.69365,-400.692706,-400.73226,9
34344,N#CC12CCC1N1CC21,4.1473,75.95,-0.2454,0.0098,0.2551,0.137681,28.593,-380.811824,-380.80468,-380.803735,-380.84321,9
34345,N#CC12CCN1C1CC21,4.7124,75.85,-0.2419,0.0037,0.2456,0.137465,28.612,-380.809175,-380.80203,-380.801085,-380.840557,9
34346,N#CC12CNC1C1CC21,3.2355,76.07,-0.2408,0.0149,0.2557,0.137989,28.775,-380.815323,-380.808142,-380.807198,-380.846766,9
34347,N#CC12CNC1C1CN21,4.3755,72.65,-0.2497,0.0028,0.2525,0.126028,28.034,-396.848195,-396.841142,-396.840197,-396.879509,9
34348,N#CC12CNC1C1NC21,2.9767,72.98,-0.2355,0.0118,0.2473,0.126375,28.046,-396.850531,-396.843467,-396.842523,-396.881912,9
34349,N#CC12CNC1C1OC21,2.1792,69.1,-0.2431,0.0034,0.2465,0.113608,27.281,-416.734052,-416.727064,-416.72612,-416.765434,9
34350,N#CC12COC1C1CC21,3.2781,72.23,-0.2709,0.0063,0.2772,0.125523,27.691,-400.696618,-400.689609,-400.688665,-400.72797,9
34351,N#CC12COC1C1CN21,3.6907,68.98,-0.2601,-0.0072,0.253,0.113507,26.957,-416.728522,-416.721635,-416.720691,-416.75976,9
34352,N#CC12COC1C1NC21,3.6722,69.18,-0.2561,0.004,0.2601,0.113865,26.95,-416.732477,-416.725597,-416.724653,-416.763748,9
34353,N#CC12COC1C1OC21,2.1733,65.34,-0.2726,-0.005,0.2676,0.1011,26.174,-436.61493,-436.608133,-436.607188,-436.64619,9
34354,N#CC12NCC1C1CC21,3.4486,76.3,-0.2422,0.0046,0.2468,0.137826,28.866,-380.814844,-380.807638,-380.806694,-380.846305,9
34355,N#CC12NCC1C1NC21,3.4708,73.13,-0.2364,0.0024,0.2388,0.126153,28.172,-396.84951,-396.842409,-396.841465,-396.880919,9
34356,N#CC12NCC1C1OC21,2.8694,69.28,-0.2447,-0.006,0.2387,0.113393,27.413,-416.73324,-416.726215,-416.725271,-416.764647,9
34357,N#CC12NCC1N1CC21,3.0757,72.73,-0.248,-0.0057,0.2423,0.126044,28.044,-396.849139,-396.842071,-396.841127,-396.880481,9
34358,N#CC12OCC1C1CC21,4.6204,72.37,-0.272,-0.0086,0.2634,0.125317,27.804,-400.694836,-400.68781,-400.686865,-400.726186,9
34359,N#CC12OCC1C1NC21,4.8553,69.23,-0.2563,-0.0102,0.246,0.113695,27.051,-416.730471,-416.723572,-416.722627,-416.761746,9
34360,N#CC12OCC1C1OC21,3.9662,65.43,-0.2754,-0.0196,0.2559,0.100935,26.277,-436.613154,-436.606337,-436.605392,-436.644419,9
34361,N#CC12OCC1N1CC21,3.6014,68.96,-0.2584,-0.0202,0.2382,0.113487,26.987,-416.728213,-416.721319,-416.720375,-416.759459,9
34362,C#CC12CC=CC1CO2,1.7017,79.21,-0.2471,0.0127,0.2598,0.135948,30.031,-384.64642,-384.638791,-384.637847,-384.678395,9
34363,C#CC12CCC1C=CC2,0.7044,86.29,-0.2412,0.0206,0.2618,0.159873,31.765,-348.724982,-348.717054,-348.71611,-348.7572,9
34364,C#CC12CCC1N=CN2,2.4763,78.84,-0.2196,0.0217,0.2413,0.136788,30.598,-380.834334,-380.826505,-380.825561,-380.866648,9
34365,C#CC12CCC1N=CO2,1.4585,74.72,-0.2498,0.0097,0.2595,0.12462,29.039,-400.716016,-400.7085,-400.707556,-400.748215,9
34366,C#CC12CCN1C=NC2,2.4039,78.79,-0.2291,0.0115,0.2406,0.137043,29.707,-380.822447,-380.814793,-380.813848,-380.854579,9
34367,C#CC12COC1C=CC2,1.7289,78.63,-0.2466,0.0042,0.2508,0.136122,29.98,-384.644867,-384.637197,-384.636253,-384.677009,9
34368,N#CC12CC=CC1CN2,5.0682,77.07,-0.2412,0.0003,0.2416,0.138161,29.045,-380.870254,-380.862723,-380.861779,-380.902499,9
34369,N#CC12CC=CC1CO2,4.3908,73.69,-0.2659,-0.0035,0.2624,0.125687,27.963,-400.752558,-400.745279,-400.744335,-400.784357,9
34370,N#CC12CCC1C=CC2,4.1882,80.7,-0.2572,0.0058,0.263,0.149852,29.52,-364.833902,-364.826366,-364.825422,-364.865943,9
34371,N#CC12CCC1N=CN2,3.8839,73.4,-0.2389,0.0037,0.2426,0.126584,28.458,-396.941131,-396.933673,-396.932729,-396.973274,9
34372,N#CC12CCC1N=CO2,3.2838,69.33,-0.2717,-0.0101,0.2616,0.114324,26.964,-416.820457,-416.813308,-416.812364,-416.85242,9
34373,N#CC12CCN1C=NC2,4.1193,73.35,-0.2483,-0.006,0.2422,0.126809,27.605,-396.928427,-396.92113,-396.920186,-396.960391,9
34374,N#CC12CNC1C=CC2,2.9042,76.96,-0.2393,0.0015,0.2408,0.138517,28.814,-380.869982,-380.862496,-380.861552,-380.90225,9
34375,N#CC12COC1C=CC2,3.7794,73.24,-0.2649,-0.0118,0.2531,0.125962,27.818,-400.751926,-400.744629,-400.743684,-400.783886,9
34376,C#CC12CCC1CC=C2,0.8222,86.82,-0.243,0.0154,0.2585,0.159967,31.771,-348.725046,-348.71712,-348.716176,-348.757229,9
34377,C#CC12CCC1NC=N2,3.0029,78.78,-0.2258,0.0177,0.2434,0.136884,30.493,-380.83424,-380.826442,-380.825498,-380.86666,9
34378,C#CC12CCC1OC=N2,1.7478,74.37,-0.2552,0.0076,0.2629,0.124715,29.041,-400.715329,-400.707836,-400.706892,-400.747409,9
34379,C#CC12CCN1CC=C2,1.4278,83.14,-0.222,0.0096,0.2317,0.148229,30.805,-364.758473,-364.750736,-364.749792,-364.79045,9
34380,C#CC12COC1CC=C2,1.2044,79.59,-0.25,0.0073,0.2573,0.136081,30.025,-384.646851,-384.639194,-384.63825,-384.678868,9
34381,C#CC12OCC1CC=C2,2.144,79.73,-0.2441,-0.003,0.2411,0.135964,30.059,-384.64506,-384.637359,-384.636414,-384.677256,9
34382,N#CC12CCC1CC=C2,4.3486,81.06,-0.2626,-0.0028,0.2598,0.149866,29.562,-364.833902,-364.826359,-364.825415,-364.865908,9
34383,N#CC12CCC1NC=N2,5.5726,73.25,-0.2431,-0.0011,0.242,0.126637,28.388,-396.942007,-396.934556,-396.933612,-396.974293,9
34384,N#CC12CCC1OC=N2,4.4677,68.95,-0.2746,-0.0123,0.2623,0.11446,26.928,-416.821494,-416.814362,-416.813418,-416.853396,9
34385,N#CC12CCN1CC=C2,4.8051,77.42,-0.2409,-0.0092,0.2317,0.138055,28.669,-380.866054,-380.858678,-380.857734,-380.897874,9
34386,N#CC12CNC1CC=C2,3.4618,77.79,-0.242,-0.0032,0.2387,0.138532,28.839,-380.872814,-380.865422,-380.864478,-380.904632,9
34387,N#CC12COC1CC=C2,3.3106,74.07,-0.269,-0.0118,0.2572,0.1259,27.872,-400.753741,-400.746464,-400.74552,-400.785557,9
34388,N#CC12NCC1CC=C2,3.6392,77.72,-0.2416,-0.0093,0.2323,0.13833,28.958,-380.86966,-380.862114,-380.86117,-380.902061,9
34389,N#CC12OCC1CC=C2,4.9205,73.96,-0.2667,-0.0231,0.2435,0.125761,27.953,-400.750952,-400.743621,-400.742677,-400.782937,9
34390,C#CC12CCC1CCC2,0.733,87.84,-0.2469,0.0508,0.2977,0.183818,33.319,-349.930106,-349.921777,-349.920832,-349.962885,9
34391,C#CC12CCC1CCO2,1.7935,80.88,-0.2449,0.0399,0.2847,0.159549,31.79,-385.852959,-385.844885,-385.84394,-385.885611,9
34392,C#CC12CCC1COC2,1.0579,81.0,-0.2496,0.0436,0.2933,0.160091,31.511,-385.852379,-385.844342,-385.843398,-385.885052,9
34393,C#CC12CCC1OCC2,1.2029,80.89,-0.2409,0.047,0.2879,0.159925,31.72,-385.854395,-385.846378,-385.845433,-385.886854,9
34394,C#CC12CCC1OCO2,1.4487,73.7,-0.2526,0.0292,0.2818,0.135684,30.123,-421.777194,-421.769405,-421.768461,-421.809614,9
34395,C#CC12CCCC1CO2,1.8917,80.89,-0.2497,0.0289,0.2786,0.159917,31.575,-385.856742,-385.848777,-385.847833,-385.889016,9
34396,C#CC12CCOC1CO2,0.6885,73.96,-0.2488,0.021,0.2698,0.135978,30.012,-421.776289,-421.768571,-421.767626,-421.808418,9
34397,C#CC12COC1CCC2,1.3819,80.55,-0.2512,0.04,0.2912,0.160022,31.554,-385.852368,-385.844302,-385.843358,-385.884992,9
34398,C#CC12COC1CCO2,0.8163,73.83,-0.2528,0.0291,0.2819,0.135822,30.007,-421.775427,-421.767684,-421.76674,-421.807629,9
34399,C#CC12COC1COC2,1.0933,73.73,-0.254,0.0319,0.2859,0.136098,29.848,-421.768044,-421.760201,-421.759257,-421.800574,9
34400,C#CC12COCC1CO2,2.2341,73.99,-0.2522,0.0188,0.2709,0.136089,29.804,-421.773143,-421.765443,-421.764498,-421.805276,9
34401,N#CC12CCC1CCC2,4.1881,82.25,-0.2918,0.0317,0.3235,0.173821,31.071,-366.039334,-366.031414,-366.03047,-366.071848,9
34402,N#CC12CCC1CCN2,5.0397,78.61,-0.2474,0.0293,0.2767,0.162218,30.583,-382.076709,-382.068826,-382.067882,-382.109347,9
34403,N#CC12CCC1CCO2,4.9301,75.41,-0.2701,0.0208,0.2909,0.149295,29.714,-401.960089,-401.952338,-401.951394,-401.992693,9
34404,N#CC12CCC1COC2,3.2657,75.53,-0.2732,0.0233,0.2966,0.149953,29.335,-401.960337,-401.952666,-401.951722,-401.992891,9
34405,N#CC12CCC1OCC2,3.9339,75.43,-0.2657,0.0267,0.2924,0.149819,29.519,-401.96262,-401.954986,-401.954041,-401.994901,9
34406,N#CC12CCC1OCO2,4.2765,68.39,-0.2785,0.0095,0.288,0.125359,28.089,-437.882772,-437.875303,-437.874359,-437.915119,9
34407,N#CC12CCCC1CN2,5.1617,78.7,-0.2417,0.0244,0.2661,0.162186,30.552,-382.080789,-382.07301,-382.072066,-382.113005,9
34408,N#CC12CCCC1CO2,4.6281,75.36,-0.2745,0.0084,0.283,0.149674,29.509,-401.963282,-401.955664,-401.95472,-401.995387,9
34409,N#CC12CCN1CCC2,4.8846,78.86,-0.2348,0.0199,0.2547,0.162069,30.215,-382.075038,-382.067315,-382.066371,-382.107265,9
34410,N#CC12CCNC1CN2,4.4822,75.67,-0.244,0.0214,0.2654,0.151198,29.802,-398.121075,-398.113483,-398.112538,-398.153113,9
34411,N#CC12CCNC1CO2,4.0362,72.39,-0.25,0.0055,0.2555,0.138577,28.833,-418.003166,-417.995705,-417.994761,-418.035125,9
34412,N#CC12CCOC1CN2,4.6748,71.89,-0.2502,0.0162,0.2664,0.138242,28.976,-417.999746,-417.992224,-417.99128,-418.031824,9
34413,N#CC12CCOC1CO2,3.5918,68.59,-0.2744,-0.0005,0.2738,0.12569,27.956,-437.881484,-437.87412,-437.873175,-437.913429,9
34414,N#CC12CNC1CCN2,4.2981,75.36,-0.2405,0.0248,0.2653,0.151103,29.748,-398.116223,-398.108544,-398.107599,-398.148477,9
34415,N#CC12CNC1CCO2,4.1972,72.29,-0.2483,0.0169,0.2652,0.138135,28.965,-417.999883,-417.992344,-417.991399,-418.03199,9
34416,N#CC12CNC1COC2,3.8231,72.26,-0.2527,0.0186,0.2713,0.138692,28.603,-417.994648,-417.98711,-417.986165,-418.026859,9
34417,N#CC12COC1CCC2,3.1914,75.22,-0.2686,0.0191,0.2876,0.149827,29.412,-401.959779,-401.952068,-401.951124,-401.992288,9
34418,N#CC12COC1CCN2,3.7589,71.68,-0.257,0.0175,0.2745,0.138247,28.93,-417.996242,-417.988592,-417.987648,-418.028702,9
34419,N#CC12COC1CCO2,3.6562,68.53,-0.275,0.0081,0.2831,0.125465,27.994,-437.880428,-437.87301,-437.872066,-437.912497,9
34420,N#CC12COC1COC2,2.734,68.47,-0.2768,0.0098,0.2867,0.125891,27.718,-437.873981,-437.866507,-437.865563,-437.906343,9
34421,N#CC12COCC1CN2,3.89,71.95,-0.2494,0.013,0.2624,0.138494,28.716,-417.997893,-417.990411,-417.989467,-418.029918,9
34422,N#CC12COCC1CO2,3.7707,68.61,-0.2758,-0.0029,0.2729,0.125791,27.77,-437.878041,-437.870686,-437.869742,-437.910004,9
34423,C#CC12CCC3C1CC23,0.7225,85.96,-0.2495,0.0467,0.2962,0.160891,30.165,-348.691119,-348.683862,-348.682918,-348.722428,9
34424,C#CC12CCC3C1CN23,1.6804,82.5,-0.2286,0.0281,0.2567,0.149071,29.463,-364.719014,-364.711858,-364.710914,-364.750239,9
34425,C#CC12CCC3C1OC23,2.2296,78.26,-0.2338,0.0381,0.2719,0.136187,29.157,-384.598683,-384.591518,-384.590574,-384.630019,9
34426,C#CC12CCN3C1CC23,0.9139,82.51,-0.2337,0.037,0.2707,0.14895,29.526,-364.722436,-364.715263,-364.714319,-364.753697,9
34427,C#CC12COC3C1CC23,1.1342,78.26,-0.2428,0.0369,0.2797,0.136835,28.68,-384.610729,-384.603737,-384.602792,-384.641859,9
34428,C#CC12COC3C1NC23,0.4743,74.78,-0.2424,0.0354,0.2778,0.125246,28.004,-400.639932,-400.633024,-400.63208,-400.671048,9
34429,C#CC12COC3C1OC23,1.1411,70.81,-0.2429,0.0276,0.2705,0.112047,27.649,-420.515577,-420.508688,-420.507744,-420.546723,9
34430,C#CC12OCC3C1CC23,1.7747,78.6,-0.2366,0.0367,0.2733,0.13664,28.663,-384.608485,-384.601519,-384.600575,-384.639559,9
34431,C#CC12OCC3C1NC23,2.4259,75.27,-0.2398,0.0346,0.2745,0.12504,28.036,-400.637076,-400.630182,-400.629238,-400.668143,9
34432,C#CC12OCC3C1OC23,1.5474,71.25,-0.2445,0.0249,0.2694,0.111854,27.651,-420.513735,-420.506864,-420.50592,-420.54483,9
34433,N#CC12CCC3C1CC23,4.3009,80.13,-0.2945,0.0273,0.3218,0.15071,28.045,-364.799288,-364.792386,-364.791442,-364.830438,9
34434,N#CC12CCC3C1CN23,4.4886,76.7,-0.25,0.0075,0.2575,0.138769,27.418,-380.824981,-380.81817,-380.817225,-380.856047,9
34435,N#CC12CCC3C1NC23,5.627,76.64,-0.2491,0.0255,0.2746,0.139145,27.404,-380.829061,-380.82224,-380.821296,-380.860184,9
34436,N#CC12CCC3C1OC23,5.1481,72.57,-0.2547,0.017,0.2718,0.125983,27.042,-400.705489,-400.698689,-400.697745,-400.73664,9
34437,N#CC12CCN3C1CC23,2.9884,76.82,-0.2554,0.0167,0.2721,0.138707,27.438,-380.829532,-380.822711,-380.821767,-380.860634,9
34438,N#CC12CNC3C1NC23,5.2261,73.04,-0.2385,0.0213,0.2598,0.127811,26.774,-396.866666,-396.859986,-396.859042,-396.897659,9
34439,N#CC12CNC3C1OC23,4.7001,69.06,-0.2446,0.0128,0.2575,0.114583,26.436,-416.742267,-416.735604,-416.73466,-416.77329,9
34440,N#CC12COC3C1CC23,3.0292,72.67,-0.2617,0.0163,0.2781,0.126627,26.564,-400.717058,-400.710425,-400.709481,-400.748018,9
34441,N#CC12COC3C1NC23,4.0894,69.24,-0.2604,0.0141,0.2745,0.115042,25.897,-416.74582,-416.739277,-416.738333,-416.77675,9
34442,N#CC12COC3C1OC23,3.3307,65.37,-0.2657,0.0053,0.271,0.101783,25.554,-436.62045,-436.613923,-436.612979,-436.651409,9
34443,N#CC12NCC3C1CC23,4.5318,76.6,-0.2397,0.022,0.2616,0.139252,27.444,-380.835307,-380.828555,-380.82761,-380.866296,9
34444,N#CC12NCC3C1NC23,5.7467,73.19,-0.2433,0.02,0.2633,0.127631,26.846,-396.864446,-396.857768,-396.856824,-396.895411,9
34445,N#CC12NCC3C1OC23,5.1324,69.2,-0.2462,0.0109,0.2572,0.114429,26.478,-416.740569,-416.733912,-416.732968,-416.771558,9
34446,N#CC12OCC3C1CC23,5.0259,72.96,-0.2621,0.0159,0.278,0.126381,26.603,-400.713741,-400.707125,-400.706181,-400.744645,9
34447,N#CC12OCC3C1NC23,6.1334,69.62,-0.2576,0.0136,0.2712,0.114749,26.004,-416.741852,-416.73531,-416.734366,-416.772736,9
34448,N#CC12OCC3C1OC23,5.2376,65.68,-0.2653,0.0027,0.268,0.101545,25.616,-436.617398,-436.610879,-436.609935,-436.648307,9
34449,C#CC12CCC3CC1C23,1.0013,85.71,-0.2325,0.052,0.2845,0.160836,30.656,-348.707159,-348.699755,-348.698811,-348.738598,9
34450,C#CC12CCC3CC1N23,2.0151,81.88,-0.233,0.0374,0.2704,0.149091,29.813,-364.750414,-364.743108,-364.742164,-364.781812,9
34451,C#CC12CCC3CN1C23,2.1884,82.05,-0.2282,0.0399,0.2681,0.149055,29.786,-364.741582,-364.734333,-364.733388,-364.772884,9
34452,C#CC12CCC3OC1C23,1.3789,78.43,-0.2232,0.0434,0.2666,0.136493,29.281,-384.624472,-384.617267,-384.616323,-384.655836,9
34453,C#CC12COC3CC1C23,1.3131,78.4,-0.2386,0.0406,0.2792,0.136798,29.09,-384.625758,-384.618604,-384.61766,-384.657058,9
34454,C#CC12COC3CN1C23,0.6254,74.74,-0.2387,0.0279,0.2667,0.124886,28.279,-400.65829,-400.651275,-400.65033,-400.689471,9
34455,C#CC12OCC3CC1C23,2.0423,78.79,-0.2243,0.0345,0.2588,0.136536,29.063,-384.621944,-384.614831,-384.613887,-384.653172,9
34456,C#CC12OCC3OC1C23,2.2159,71.69,-0.2194,0.0218,0.2412,0.112082,27.669,-420.533941,-420.527041,-420.526097,-420.56507,9
34457,N#CC12CCC3CC1C23,4.5652,79.85,-0.2712,0.0327,0.3038,0.150779,28.402,-364.815633,-364.808627,-364.807683,-364.846877,9
34458,N#CC12CCC3CC1N23,5.2451,76.08,-0.2588,0.0166,0.2753,0.138919,27.655,-380.856934,-380.850007,-380.849063,-380.888141,9
34459,N#CC12CCC3CN1C23,5.4326,76.19,-0.2523,0.0192,0.2716,0.13888,27.631,-380.848268,-380.841392,-380.840447,-380.87939,9
34460,N#CC12CCC3OC1C23,3.8721,72.71,-0.2501,0.0232,0.2734,0.126373,27.053,-400.731772,-400.724961,-400.724017,-400.762944,9
34461,N#CC12CCN3CC1C23,3.6201,76.56,-0.2429,0.0249,0.2678,0.139152,27.452,-380.845792,-380.83898,-380.838036,-380.876872,9
34462,N#CC12CNC3CN1C23,4.7072,72.72,-0.2509,0.0142,0.265,0.127635,26.952,-396.885276,-396.878548,-396.877603,-396.916282,9
34463,N#CC12COC3CC1C23,3.7103,72.73,-0.2626,0.02,0.2826,0.126673,26.872,-400.73251,-400.72575,-400.724806,-400.763612,9
34464,N#CC12COC3CN1C23,4.0878,69.07,-0.2627,0.0059,0.2686,0.114649,26.152,-416.763077,-416.756434,-416.75549,-416.794069,9
34465,N#CC12NCC3CC1C23,4.2974,76.72,-0.2276,0.0206,0.2482,0.139139,27.856,-380.849339,-380.842452,-380.841508,-380.880469,9
34466,N#CC12NCC3NC1C23,4.6409,73.09,-0.2291,0.0158,0.2449,0.127443,27.31,-396.877611,-396.870824,-396.86988,-396.908676,9
34467,N#CC12NCC3OC1C23,4.0738,69.56,-0.2329,0.0087,0.2415,0.114653,26.513,-416.761171,-416.754479,-416.753535,-416.792218,9
34468,N#CC12OCC3CC1C23,5.2432,73.0,-0.252,0.0135,0.2654,0.126359,26.904,-400.72769,-400.720955,-400.720011,-400.758732,9
34469,N#CC12OCC3NC1C23,5.5289,69.44,-0.2396,0.0076,0.2472,0.114658,26.343,-416.755787,-416.74916,-416.748216,-416.786757,9
34470,N#CC12OCC3OC1C23,4.5672,66.03,-0.2448,-0.0004,0.2444,0.101831,25.547,-436.638222,-436.631693,-436.630749,-436.669171,9
34471,C#CC1=C(CCC1)C#C,0.7526,95.35,-0.2161,-0.0423,0.1738,0.134753,33.147,-347.517798,-347.509044,-347.5081,-347.551157,9
34472,C#CC1=C(CCC1)C#N,4.3958,88.42,-0.2453,-0.065,0.1803,0.124636,30.892,-363.6226,-363.614233,-363.613288,-363.6558,9
34473,C#CC1=C(COC1)C#C,1.23,88.24,-0.2262,-0.0533,0.1729,0.110429,31.54,-383.432506,-383.423772,-383.422828,-383.46663,9
34474,C#CC1=C(COC1)C#N,3.1841,81.49,-0.2535,-0.0771,0.1764,0.100151,29.347,-399.535356,-399.526936,-399.525992,-399.570128,9
34475,C1CC(=C(C1)C#N)C#N,6.2676,81.72,-0.2789,-0.0899,0.189,0.114271,28.879,-379.723522,-379.715491,-379.714547,-379.756575,9
34476,C1C(=C(CN1)C#N)C#N,5.1861,78.45,-0.2688,-0.0958,0.173,0.103159,28.157,-395.757578,-395.749688,-395.748744,-395.790469,9
34477,C1C(=C(CO1)C#N)C#N,4.1279,74.98,-0.2802,-0.1032,0.177,0.089697,27.381,-415.634137,-415.626042,-415.625098,-415.668924,9
34478,C#CC1=C2CC3C(C1)C23,1.2245,91.07,-0.2029,-0.0552,0.1477,0.135845,29.393,-347.426999,-347.419823,-347.418879,-347.458303,9
34479,C#CC1=C2CC3C2N3C1,0.7945,87.01,-0.2079,-0.0688,0.1391,0.123901,28.7,-363.457658,-363.450562,-363.449618,-363.488926,9
34480,C#CC1=C2CN3C(C1)C23,0.7679,87.92,-0.2045,-0.0611,0.1434,0.124079,28.726,-363.461134,-363.454015,-363.45307,-363.492412,9
34481,N#CC1=C2CC3C(C1)C23,4.9378,83.38,-0.2336,-0.0775,0.1561,0.125751,27.187,-363.532498,-363.525712,-363.524768,-363.563621,9
34482,N#CC1=C2CC3C2N3C1,3.8069,79.43,-0.2376,-0.0918,0.1458,0.113722,26.55,-379.561669,-379.554952,-379.554008,-379.592759,9
34483,N#CC1=C2CN3C(C1)C23,4.1705,80.48,-0.2341,-0.0826,0.1515,0.113987,26.501,-379.566292,-379.559567,-379.558623,-379.597386,9
34484,C#CC1=C2CCC2CC1,1.1357,94.28,-0.212,-0.0147,0.1973,0.159843,31.906,-348.716743,-348.708651,-348.707706,-348.749295,9
34485,C#CC1=C2CCC2OC1,1.3003,86.96,-0.2219,-0.0286,0.1933,0.135796,30.307,-384.6324,-384.624539,-384.623594,-384.664833,9
34486,C#CC1=C2COC2CC1,1.1151,86.04,-0.2267,-0.0323,0.1944,0.136001,30.21,-384.628723,-384.620906,-384.619961,-384.661099,9
34487,N#CC1=C2CCC2CC1,4.9325,87.02,-0.2447,-0.0374,0.2073,0.149834,29.632,-364.823711,-364.816025,-364.815081,-364.856078,9
34488,N#CC1=C2CCC2OC1,3.8801,79.93,-0.2517,-0.0522,0.1995,0.125682,28.094,-400.737454,-400.729984,-400.72904,-400.769706,9
34489,N#CC1=C2COC2CC1,3.4135,79.08,-0.26,-0.0561,0.2039,0.125866,28.021,-400.733618,-400.726184,-400.72524,-400.765817,9
34490,C#CC1=CC2(CC1)CC2,0.9305,95.63,-0.2119,-0.0138,0.1981,0.159128,33.02,-348.730889,-348.722419,-348.721475,-348.76405,9
34491,C#CC1=CC2(CC2)OC1,0.9995,89.21,-0.2119,-0.0252,0.1867,0.134539,31.696,-384.649002,-384.640726,-384.639782,-384.682061,9
34492,C#CC1=CC2(CN2)CC1,1.0226,92.54,-0.2174,-0.0245,0.1929,0.147962,32.051,-364.773591,-364.765283,-364.764339,-364.806698,9
34493,C#CC1=CC2(CO2)CC1,1.756,87.31,-0.2303,-0.0294,0.201,0.135095,31.321,-384.656113,-384.647878,-384.646934,-384.689358,9
34494,C#CC1=NC2(CC2)CO1,1.211,82.2,-0.2294,-0.0303,0.1991,0.123699,30.189,-400.713756,-400.705768,-400.704824,-400.74662,9
34495,C1CC2(CC2)C=C1C#N,4.8847,88.6,-0.2415,-0.0374,0.204,0.149073,30.762,-364.837363,-364.82928,-364.828335,-364.87038,9
34496,C1CC12C=C(CO2)C#N,3.7104,82.52,-0.2343,-0.0501,0.1842,0.124399,29.475,-400.753478,-400.745579,-400.744635,-400.786407,9
34497,N#CC1=CC2(CN2)CC1,3.7102,85.62,-0.2442,-0.0485,0.1957,0.137801,29.847,-380.879004,-380.871057,-380.870113,-380.912057,9
34498,N#CC1=CC2(CO2)CC1,3.9416,80.29,-0.2627,-0.0539,0.2087,0.124965,29.127,-400.760658,-400.752823,-400.751879,-400.793604,9
34499,N#CC1=NC2(CC2)CN1,4.9085,79.79,-0.2318,-0.0473,0.1845,0.125838,29.444,-396.937109,-396.929325,-396.928381,-396.969589,9
34500,C1CC12COC(=N2)C#N,5.1033,75.86,-0.2546,-0.0566,0.198,0.113311,28.218,-416.813814,-416.806173,-416.805229,-416.846468,9
34501,C#CC1=CC2C3CC1C23,1.1843,87.51,-0.2109,-0.019,0.1919,0.13716,28.919,-347.498036,-347.49105,-347.490105,-347.529195,9
34502,C#CC1=CC2C3CC1N23,1.5664,83.32,-0.2128,-0.0328,0.18,0.125615,27.967,-363.541123,-363.534239,-363.533294,-363.572254,9
34503,C#CC1=CC2C3OC1C23,1.9661,80.82,-0.218,-0.03,0.188,0.112667,27.656,-383.411811,-383.405026,-383.404082,-383.442843,9
34504,C#CC1=NC2C3CN1C23,1.883,78.13,-0.2311,-0.0436,0.1875,0.113669,26.93,-379.580125,-379.573447,-379.572502,-379.611075,9
34505,N#CC1=CC2C3C1CN23,3.3157,77.41,-0.2499,-0.0578,0.1921,0.115288,25.833,-379.639399,-379.632916,-379.631972,-379.67032,9
34506,N#CC1=CC2C3CC1C23,5.0157,80.67,-0.2427,-0.0432,0.1996,0.127111,26.629,-363.604535,-363.597956,-363.597011,-363.635503,9
34507,N#CC1=CC2C3CC1N23,4.0598,76.64,-0.2383,-0.058,0.1803,0.115471,25.749,-379.645745,-379.639252,-379.638308,-379.676692,9
34508,N#CC1=CC2C3NC1C23,5.7211,77.18,-0.2346,-0.0463,0.1883,0.115411,26.1,-379.632318,-379.625837,-379.624892,-379.663212,9
34509,N#CC1=CC2C3OC1C23,5.5781,74.06,-0.2488,-0.0543,0.1946,0.102538,25.426,-399.51753,-399.511138,-399.510194,-399.548378,9
34510,N#CC1=NC2C3CN1C23,5.4804,71.67,-0.2561,-0.0705,0.1856,0.103273,24.924,-395.681377,-395.67505,-395.674106,-395.712148,9
34511,C#CC1=CC2C3CC2C13,0.8437,88.81,-0.2123,-0.0278,0.1846,0.136837,28.66,-347.471393,-347.46447,-347.463526,-347.502504,9
34512,C#CC1=CC2C3CN2C13,1.6771,84.92,-0.2168,-0.0397,0.1772,0.125114,27.893,-363.498435,-363.491618,-363.490674,-363.529487,9
34513,C#CC1=CC2C3OC2C13,1.3792,80.41,-0.2246,-0.0405,0.1842,0.112113,27.648,-383.379864,-383.373064,-383.37212,-383.410945,9
34514,N#CC1=CC2C3CC2C13,4.747,81.68,-0.2447,-0.0525,0.1922,0.126841,26.35,-363.577192,-363.57068,-363.569736,-363.608117,9
34515,N#CC1=CC2C3CN2C13,4.6567,77.81,-0.2408,-0.0651,0.1756,0.115045,25.638,-379.602546,-379.596127,-379.595183,-379.633411,9
34516,N#CC1=CC2C3OC2C13,3.2958,73.5,-0.2558,-0.0661,0.1896,0.102003,25.396,-399.484291,-399.477886,-399.476942,-399.515194,9
34517,C#CC1=CC2CC(C1)O2,1.593,82.71,-0.2283,-0.0297,0.1986,0.13685,29.547,-384.646168,-384.638842,-384.637897,-384.677749,9
34518,C#CC1=CC2CC(C2)C1,0.9459,90.55,-0.2194,-0.0157,0.2037,0.161101,30.933,-348.726525,-348.719011,-348.718066,-348.758171,9
34519,C#CC1=NC2CC(C2)O1,1.8495,77.85,-0.2459,-0.0283,0.2177,0.125586,28.271,-400.706489,-400.699446,-400.698502,-400.737805,9
34520,N#CC1=CC2CC(C1)O2,4.12,75.95,-0.259,-0.0542,0.2047,0.126718,27.338,-400.751538,-400.744596,-400.743652,-400.782941,9
34521,N#CC1=CC2CC(C2)C1,4.7525,83.75,-0.254,-0.0397,0.2143,0.151053,28.675,-364.833359,-364.826243,-364.825298,-364.864821,9
34522,N#CC1=CC2CN(C2)C1,4.3076,80.31,-0.2326,-0.0465,0.1861,0.13932,27.857,-380.858315,-380.851337,-380.850392,-380.889671,9
34523,N#CC1=NC2CC(C2)N1,5.3949,75.35,-0.2425,-0.0437,0.1988,0.12752,27.816,-396.93182,-396.924803,-396.923859,-396.963136,9
34524,N#CC1=NC2CC(C2)O1,5.599,71.51,-0.275,-0.0539,0.2211,0.115227,26.285,-416.807977,-416.801282,-416.800338,-416.83911,9
34525,C#CC1=CC2CC1C=C2,0.7458,86.85,-0.2145,-0.0281,0.1864,0.137516,29.164,-347.517096,-347.510097,-347.509153,-347.548241,9
34526,C#CC1=CC2OC1C=C2,1.5975,78.77,-0.2178,-0.042,0.1759,0.11288,28.027,-383.429803,-383.422934,-383.42199,-383.46092,9
34527,N#CC1=CC2CC1C=C2,4.5928,79.96,-0.2438,-0.0518,0.192,0.127495,26.858,-363.623057,-363.616469,-363.615525,-363.654009,9
34528,N#CC1=CC2NC1C=C2,3.6864,76.17,-0.2352,-0.0611,0.1742,0.115946,26.285,-379.656042,-379.64952,-379.648575,-379.686981,9
34529,N#CC1=CC2OC1C=C2,4.0751,72.07,-0.2458,-0.0664,0.1794,0.102799,25.738,-399.534179,-399.527716,-399.526772,-399.565105,9
34530,C#CC1=CC2CC2CC1,1.2432,92.21,-0.2122,-0.0137,0.1985,0.160709,32.008,-348.733696,-348.725751,-348.724807,-348.765854,9
34531,C#CC1=CC2CC2OC1,1.2549,85.09,-0.2177,-0.0224,0.1953,0.136204,30.682,-384.644968,-384.637201,-384.636257,-384.67707,9
34532,C#CC1=CC2NC2CC1,1.9349,88.46,-0.2174,-0.0203,0.1971,0.149213,31.189,-364.774949,-364.767132,-364.766187,-364.807047,9
34533,C#CC1=CC2OC2CC1,1.6475,84.35,-0.2279,-0.0331,0.1948,0.136421,30.4,-384.658873,-384.65115,-384.650206,-384.690945,9
34534,C#CC1=NC2CC2CO1,2.0269,79.91,-0.2346,-0.0273,0.2073,0.124841,29.388,-400.70886,-400.701256,-400.700311,-400.740935,9
34535,N#CC1=CC2CC2CC1,5.0867,85.36,-0.2441,-0.037,0.2071,0.150688,29.709,-364.841154,-364.833622,-364.832677,-364.873113,9
34536,N#CC1=CC2CC2NC1,4.7797,82.36,-0.2274,-0.0395,0.1879,0.139306,29.163,-380.876476,-380.869085,-380.868141,-380.908303,9
34537,N#CC1=CC2CC2OC1,4.6712,78.36,-0.2447,-0.0465,0.1982,0.126138,28.408,-400.75088,-400.743533,-400.742589,-400.782757,9
34538,N#CC1=CC2CN2CC1,3.5743,82.2,-0.2379,-0.0482,0.1897,0.138315,28.943,-380.869721,-380.862189,-380.861244,-380.901886,9
34539,N#CC1=CC2NC2CC1,5.585,81.52,-0.248,-0.0439,0.2041,0.139152,28.919,-380.881729,-380.87432,-380.873376,-380.913623,9
34540,N#CC1=CC2OC2CC1,4.1707,77.46,-0.2614,-0.0573,0.2041,0.126317,28.16,-400.764314,-400.756991,-400.756047,-400.796184,9
34541,N#CC1=NC2CC2CN1,5.3685,77.24,-0.2335,-0.0398,0.1937,0.127203,28.598,-396.938466,-396.930987,-396.930043,-396.970487,9
34542,N#CC1=NC2CC2CO1,5.8093,73.5,-0.2607,-0.0521,0.2087,0.114481,27.393,-416.811135,-416.803871,-416.802927,-416.843052,9
34543,C#CC1=CC2CC3C1N23,1.6122,82.86,-0.2156,-0.0329,0.1827,0.125569,27.987,-363.540293,-363.533412,-363.532468,-363.571422,9
34544,C#CC1=CC2CC3C2C13,1.1005,87.09,-0.2144,-0.0194,0.1949,0.13714,28.919,-347.497137,-347.49016,-347.489216,-347.528283,9
34545,C#CC1=CC2CN3C2C13,1.5866,83.48,-0.2253,-0.0308,0.1946,0.125357,28.092,-363.533121,-363.526249,-363.525305,-363.564212,9
34546,C#CC1=CC2OC3C2C13,1.5525,79.69,-0.2274,-0.0342,0.1933,0.112664,27.636,-383.410867,-383.404101,-383.403157,-383.441888,9
34547,C#CC1=NC2CC3C2N13,1.8025,78.03,-0.2461,-0.0439,0.2022,0.113681,26.884,-379.591124,-379.584458,-379.583514,-379.622077,9
34548,N#CC1=CC2CC3C1N23,4.0272,76.12,-0.2395,-0.0581,0.1814,0.115416,25.779,-379.644692,-379.638202,-379.637258,-379.675634,9
34549,N#CC1=CC2CC3C2C13,4.9283,80.23,-0.2456,-0.0436,0.2021,0.127084,26.643,-363.603382,-363.596811,-363.595867,-363.634337,9
34550,N#CC1=CC2CN3C2C13,4.7411,76.76,-0.2534,-0.0553,0.1981,0.11523,25.857,-379.63819,-379.631717,-379.630773,-379.669088,9
34551,N#CC1=CC2OC3C2C13,4.5243,72.92,-0.2546,-0.0582,0.1964,0.102535,25.403,-399.515678,-399.509306,-399.508362,-399.546509,9
34552,N#CC1=NC2CC3C2N13,5.5302,71.49,-0.2718,-0.0707,0.201,0.103276,24.9,-395.692204,-395.685886,-395.684942,-395.722974,9
34553,C#CC1=CC2CC1CO2,1.2638,82.59,-0.2303,-0.0301,0.2001,0.137547,28.956,-384.659524,-384.652404,-384.65146,-384.690921,9
34554,C#CC1=CC2CCC1C2,0.8572,89.93,-0.2205,-0.0178,0.2027,0.161788,30.428,-348.742796,-348.735431,-348.734487,-348.774351,9
34555,C#CC1=CC2CCC1O2,1.5059,82.24,-0.2307,-0.028,0.2027,0.137607,29.026,-384.663436,-384.656263,-384.655319,-384.694917,9
34556,C#CC1=CC2COC1C2,1.683,83.27,-0.2296,-0.0275,0.2021,0.1375,28.984,-384.659525,-384.652393,-384.651449,-384.690931,9
34557,C#CC1=CC2COC1O2,1.669,75.44,-0.2373,-0.0378,0.1995,0.11332,27.52,-420.582755,-420.575836,-420.574892,-420.614069,9
34558,C#CC1=CC2OCC1O2,1.3408,74.93,-0.2361,-0.0395,0.1966,0.11341,27.482,-420.583049,-420.576145,-420.575201,-420.614345,9
34559,N#CC1=CC2CC1CO2,3.7073,75.94,-0.2604,-0.055,0.2055,0.127423,26.747,-400.764292,-400.757561,-400.756617,-400.795503,9
34560,N#CC1=CC2CCC1C2,4.6723,83.1,-0.2557,-0.0423,0.2134,0.151729,28.173,-364.848974,-364.842007,-364.841063,-364.880345,9
34561,N#CC1=CC2CCC1N2,3.8136,79.6,-0.2454,-0.0485,0.1969,0.140505,27.43,-380.88867,-380.881827,-380.880883,-380.919967,9
34562,N#CC1=CC2CCC1O2,4.0444,75.61,-0.2668,-0.0535,0.2133,0.127476,26.801,-400.768022,-400.761241,-400.760297,-400.799322,9
34563,N#CC1=CC2COC1C2,5.0791,76.45,-0.2621,-0.0527,0.2094,0.127414,26.741,-400.764602,-400.757865,-400.756921,-400.795822,9
34564,N#CC1=CC2COC1O2,4.4462,68.85,-0.2718,-0.0639,0.2079,0.103147,25.314,-436.686129,-436.679597,-436.678653,-436.717263,9
34565,N#CC1=CC2OCC1O2,2.5945,68.53,-0.2696,-0.0652,0.2044,0.103233,25.286,-436.686386,-436.679867,-436.678923,-436.717499,9
34566,C#CC1=CC2CCC2C1,0.7713,91.5,-0.2235,-0.0158,0.2077,0.160268,31.373,-348.732197,-348.724277,-348.723333,-348.764665,9
34567,C#CC1=CC2COC2C1,1.5244,84.32,-0.2315,-0.0238,0.2077,0.136498,29.607,-384.654569,-384.646957,-384.646013,-384.68676,9
34568,C#CC1=CC2OCC2C1,1.7942,83.4,-0.2359,-0.0293,0.2066,0.136566,29.587,-384.652557,-384.6449,-384.643956,-384.684931,9
34569,C#CC1=NC2CCC2O1,1.3967,78.2,-0.243,-0.0317,0.2114,0.124836,28.656,-400.717473,-400.709974,-400.70903,-400.749845,9
34570,N#CC1=CC2CCC2C1,4.6319,84.61,-0.2573,-0.0402,0.2172,0.150179,29.15,-364.838298,-364.830769,-364.829825,-364.870575,9
34571,N#CC1=CC2CCN2C1,4.0368,81.45,-0.2348,-0.0472,0.1876,0.138664,28.135,-380.873014,-380.865677,-380.864733,-380.905052,9
34572,N#CC1=CC2COC2C1,4.3328,77.51,-0.2644,-0.0488,0.2156,0.126354,27.414,-400.759618,-400.752389,-400.751444,-400.791625,9
34573,N#CC1=CC2OCC2C1,3.8511,76.6,-0.262,-0.054,0.208,0.126401,27.426,-400.757046,-400.749766,-400.748822,-400.78923,9
34574,N#CC1=NC2CCC2N1,4.9908,76.14,-0.242,-0.0481,0.1939,0.1268,28.089,-396.939453,-396.932046,-396.931102,-396.971711,9
34575,N#CC1=NC2CCC2O1,5.0923,71.96,-0.2699,-0.0582,0.2117,0.11443,26.708,-416.817425,-416.810269,-416.809324,-416.849598,9
34576,C#CC1=CC=CC=CC1,0.454,97.35,-0.2105,-0.0515,0.159,0.136827,30.896,-347.547329,-347.539503,-347.538559,-347.57942,9
34577,C1C=CC=CC=C1C#N,4.452,89.24,-0.2374,-0.0727,0.1647,0.126757,28.631,-363.653087,-363.645656,-363.644712,-363.685007,9
34578,C#CC1=CC=CCC=C1,0.9711,96.21,-0.213,-0.0478,0.1652,0.136605,31.088,-347.544435,-347.536558,-347.535614,-347.576536,9
34579,C1C=CC=C(C=C1)C#N,4.9776,88.54,-0.2394,-0.0694,0.1701,0.126523,28.827,-363.650902,-363.643429,-363.642485,-363.682798,9
34580,C#CC1=CC=CCCC1,1.1394,99.96,-0.2057,-0.0443,0.1614,0.160229,32.723,-348.745589,-348.737126,-348.736182,-348.778939,9
34581,C#CC1=CC=CCOC1,1.4048,93.2,-0.2125,-0.0522,0.1603,0.13599,31.168,-384.659927,-384.651746,-384.650802,-384.69285,9
34582,C1CC=CC=C(C1)C#N,5.0589,91.83,-0.2343,-0.0661,0.1682,0.150196,30.438,-364.852486,-364.844432,-364.843488,-364.885635,9
34583,C1C=CC=C(CO1)C#N,5.1665,85.05,-0.2419,-0.0748,0.1671,0.125929,28.892,-400.765548,-400.757783,-400.756838,-400.798232,9
34584,C#CC1=CCC2(C1)CC2,0.6756,91.73,-0.224,-0.0139,0.2101,0.158952,32.855,-348.728377,-348.719983,-348.719039,-348.761626,9
34585,C#CC1=CCC2(CO2)C1,1.7266,84.48,-0.2314,-0.0203,0.2112,0.134858,31.288,-384.654312,-384.646181,-384.645237,-384.687266,9
34586,C#CC1=NCC2(O1)CC2,1.5379,79.31,-0.2374,-0.0297,0.2077,0.123459,30.224,-400.711508,-400.703526,-400.702582,-400.744499,9
34587,C1CC12CC=C(C2)C#N,4.5295,84.96,-0.2576,-0.0387,0.2189,0.148827,30.647,-364.834455,-364.826449,-364.825505,-364.867511,9
34588,N#CC1=CCC2(CN2)C1,5.1525,81.55,-0.2555,-0.0424,0.2131,0.137563,29.769,-380.875811,-380.867963,-380.867019,-380.908709,9
34589,N#CC1=CCC2(CO2)C1,4.4408,77.79,-0.2679,-0.0455,0.2224,0.124676,29.11,-400.759539,-400.751789,-400.750845,-400.792301,9
34590,N#CC1=NCC2(CC2)N1,5.068,77.15,-0.2366,-0.0478,0.1888,0.125551,29.508,-396.932547,-396.924751,-396.923807,-396.965108,9
34591,C1CC12CN=C(O2)C#N,5.096,73.18,-0.2616,-0.0563,0.2054,0.113022,28.292,-416.811471,-416.803829,-416.802884,-416.844251,9
34592,C#CC1=CCC2CC1C2,0.935,90.26,-0.2198,-0.0173,0.2025,0.16095,30.937,-348.726794,-348.719259,-348.718315,-348.758477,9
34593,C#CC1=CCC2CC1O2,1.7801,82.83,-0.2269,-0.0283,0.1985,0.13681,29.542,-384.646906,-384.639563,-384.638619,-384.678499,9
34594,N#CC1=CCC2CC1C2,4.7403,83.48,-0.2545,-0.0416,0.2129,0.150871,28.692,-364.833418,-364.826287,-364.825342,-364.864906,9
34595,N#CC1=CCC2CC1N2,5.1068,80.01,-0.2425,-0.0449,0.1976,0.139456,28.003,-380.867678,-380.86066,-380.859716,-380.899094,9
34596,N#CC1=CCC2CC1O2,4.7424,76.1,-0.2581,-0.0533,0.2048,0.126693,27.308,-400.752365,-400.745421,-400.744477,-400.783761,9
34597,N#CC1=CCN2CC1C2,3.2707,79.74,-0.2325,-0.0487,0.1838,0.139119,27.836,-380.858024,-380.851043,-380.850099,-380.889412,9
34598,C#CC1=CCC2CC2C1,0.9242,90.28,-0.2235,-0.0112,0.2123,0.160328,32.026,-348.732686,-348.724629,-348.723684,-348.765158,9
34599,C#CC1=CCC2OC2C1,1.8091,82.97,-0.2296,-0.0158,0.2137,0.136125,30.427,-384.660178,-384.652357,-384.651413,-384.692512,9
34600,C#CC1=NCC2CC2O1,1.9668,78.46,-0.2455,-0.0208,0.2247,0.124545,29.495,-400.706342,-400.69866,-400.697716,-400.738714,9
34601,N#CC1=CCC2CC2C1,4.6744,83.7,-0.2583,-0.035,0.2233,0.150213,29.801,-364.839666,-364.832,-364.831056,-364.871951,9
34602,N#CC1=CCC2CN2C1,4.2405,80.6,-0.2429,-0.0433,0.1996,0.138259,28.999,-380.871735,-380.864166,-380.863222,-380.903994,9
34603,N#CC1=CCC2NC2C1,5.6503,80.36,-0.2522,-0.0321,0.2201,0.13888,28.935,-380.882628,-380.87512,-380.874176,-380.914803,9
34604,N#CC1=CCC2OC2C1,4.5404,76.48,-0.2664,-0.0404,0.226,0.125989,28.214,-400.766364,-400.758934,-400.75799,-400.79851,9
34605,N#CC1=CCN2CC2C1,3.1875,80.24,-0.2434,-0.0431,0.2003,0.138246,28.958,-380.871485,-380.863928,-380.862984,-380.903763,9
34606,N#CC1=NCC2CC2N1,5.3727,76.26,-0.2416,-0.0362,0.2054,0.127003,28.654,-396.937012,-396.929513,-396.928569,-396.969149,9
34607,N#CC1=NCC2CC2O1,5.7516,72.28,-0.2717,-0.0459,0.2258,0.114187,27.495,-416.808717,-416.80139,-416.800446,-416.840888,9
34608,C#CC1=CCC2CCC12,0.7713,90.18,-0.2237,-0.0144,0.2093,0.160272,31.354,-348.732167,-348.724258,-348.723314,-348.764573,9
34609,C#CC1=CCC2COC12,2.2174,83.23,-0.2326,-0.024,0.2086,0.136522,29.601,-384.65229,-384.644616,-384.643672,-384.684633,9
34610,C#CC1=CCC2OCC12,1.2575,83.08,-0.232,-0.0223,0.2097,0.136446,29.62,-384.654689,-384.647052,-384.646107,-384.686905,9
34611,N#CC1=CCC2CCC12,4.5628,83.61,-0.2576,-0.0389,0.2187,0.150168,29.14,-364.838442,-364.830919,-364.829975,-364.870682,9
34612,N#CC1=CCC2COC12,5.7142,76.57,-0.2617,-0.0492,0.2125,0.126391,27.394,-400.75738,-400.75009,-400.749146,-400.789564,9
34613,N#CC1=CCC2OCC12,3.4989,76.61,-0.2645,-0.0474,0.2171,0.126301,27.424,-400.759979,-400.752728,-400.751784,-400.792009,9
34614,N#CC1=CCN2CCC12,3.6896,80.41,-0.2344,-0.0459,0.1885,0.138592,28.145,-380.873148,-380.865796,-380.864851,-380.905213,9
34615,N#CC1=NCC2CCN12,5.3357,75.57,-0.246,-0.0522,0.1938,0.127026,27.336,-396.928726,-396.921422,-396.920478,-396.960886,9
34616,C#CC1=CCC=CC=C1,0.8788,93.15,-0.2198,-0.0394,0.1804,0.136651,31.096,-347.543339,-347.535465,-347.534521,-347.575416,9
34617,C1C=CC=CC(=C1)C#N,4.6843,86.47,-0.242,-0.0593,0.1827,0.126565,28.837,-363.650203,-363.642732,-363.641787,-363.682081,9
34618,C#CC1=CCC=CCC1,0.7213,91.86,-0.2228,-0.0172,0.2057,0.159632,33.052,-348.735508,-348.726919,-348.725975,-348.768953,9
34619,C#CC1=CCN=COC1,1.6949,80.97,-0.2331,-0.0391,0.1941,0.124411,30.39,-400.713293,-400.705089,-400.704145,-400.746529,9
34620,C#CC1=NCC=CCO1,1.7739,81.48,-0.2427,-0.0287,0.214,0.123608,30.598,-400.707715,-400.699405,-400.698461,-400.741437,9
34621,C1CC(=CCC=C1)C#N,4.5337,86.07,-0.252,-0.038,0.214,0.14955,30.772,-364.842747,-364.83451,-364.833566,-364.876443,9
34622,C1C=C(COC=N1)C#N,2.788,75.46,-0.2678,-0.0549,0.213,0.113927,28.318,-416.818621,-416.810716,-416.809772,-416.851923,9
34623,C1C=CCN=C(N1)C#N,5.1574,79.52,-0.248,-0.0337,0.2143,0.126155,29.73,-396.937808,-396.929642,-396.928697,-396.971108,9
34624,C1C=CCOC(=N1)C#N,5.6408,75.32,-0.2684,-0.0494,0.219,0.113324,28.602,-416.81102,-416.803076,-416.802132,-416.844225,9
34625,C#CC1=CCCC12CC2,0.647,91.23,-0.2159,-0.0143,0.2017,0.159131,32.939,-348.730655,-348.722238,-348.721294,-348.763632,9
34626,C#CC1=CCCC11CN1,1.2975,88.0,-0.2222,-0.0227,0.1995,0.147981,31.96,-364.774216,-364.765907,-364.764963,-364.807464,9
34627,C#CC1=CCCC11CO1,1.9742,83.97,-0.2318,-0.0244,0.2073,0.135048,31.308,-384.655366,-384.647137,-384.646192,-384.688516,9
34628,C#CC1=CCOC12CC2,1.1356,84.68,-0.2134,-0.0254,0.188,0.134479,31.638,-384.648571,-384.640315,-384.63937,-384.681607,9
34629,C1CC2(CC2)C(=C1)C#N,4.3684,84.93,-0.2436,-0.0381,0.2055,0.148981,30.742,-364.836587,-364.828535,-364.827591,-364.869452,9
34630,N#CC1=CCCC11CN1,3.6236,81.86,-0.2447,-0.0469,0.1977,0.137739,29.82,-380.879211,-380.871272,-380.870327,-380.91223,9
34631,N#CC1=CCCC11CO1,4.9417,77.67,-0.265,-0.0491,0.2159,0.124873,29.126,-400.760352,-400.7525,-400.751556,-400.793308,9
34632,C1CC12C(=CCO2)C#N,3.1456,78.69,-0.2338,-0.0505,0.1833,0.124249,29.47,-400.752662,-400.744758,-400.743814,-400.785633,9
34633,C#CC1=CCCC2CC12,1.0199,90.68,-0.22,-0.0137,0.2063,0.160339,32.128,-348.729502,-348.72141,-348.720466,-348.76198,9
34634,C#CC1=CCCC2NC12,1.8181,87.33,-0.224,-0.0181,0.206,0.148978,31.279,-364.769975,-364.762011,-364.761067,-364.802421,9
34635,C#CC1=CCCC2OC12,2.2678,83.31,-0.2308,-0.0283,0.2025,0.136144,30.551,-384.652913,-384.645011,-384.644066,-384.685411,9
34636,C#CC1=CCOC2CC12,0.8566,83.63,-0.2277,-0.0234,0.2043,0.13591,30.685,-384.644119,-384.636259,-384.635315,-384.676413,9
34637,N#CC1=CCCC2CC12,4.7896,84.09,-0.2526,-0.0375,0.2151,0.150252,29.882,-364.836626,-364.828929,-364.827985,-364.868925,9
34638,N#CC1=CCCC2NC12,5.152,80.68,-0.2562,-0.042,0.2142,0.138868,29.04,-380.876671,-380.869098,-380.868153,-380.90895,9
34639,N#CC1=CCCC2OC12,5.4072,76.67,-0.2657,-0.0529,0.2128,0.125982,28.338,-400.75849,-400.750964,-400.75002,-400.790866,9
34640,N#CC1=CCCN2CC12,3.969,80.96,-0.239,-0.0459,0.193,0.138241,29.012,-380.868959,-380.861395,-380.86045,-380.901146,9
34641,N#CC1=CCOC2CC12,3.5387,77.25,-0.2589,-0.0478,0.2111,0.125754,28.469,-400.749931,-400.742465,-400.741521,-400.782037,9
34642,N#CC1=NCCC2CN12,6.1245,76.21,-0.2576,-0.0574,0.2002,0.126485,28.2,-396.919575,-396.912154,-396.91121,-396.951588,9
34643,C#CC1=CCCC=CC1,0.933,92.1,-0.222,-0.0115,0.2106,0.15962,33.07,-348.7343,-348.725744,-348.7248,-348.767602,9
34644,C#CC1=CCOC=NC1,1.9822,80.77,-0.2361,-0.0413,0.1948,0.124449,30.4,-400.713223,-400.705047,-400.704103,-400.746321,9
34645,C#CC1=NCCN=CN1,2.4708,81.71,-0.2372,-0.0384,0.1988,0.125745,30.285,-396.905856,-396.897823,-396.896879,-396.93853,9
34646,C1CC=C(CC=C1)C#N,4.6795,85.39,-0.2568,-0.0352,0.2216,0.149543,30.816,-364.841748,-364.833596,-364.832652,-364.874833,9
34647,C1C=C(CN=CO1)C#N,3.7251,75.53,-0.2672,-0.0526,0.2145,0.113838,28.435,-416.818199,-416.810223,-416.809279,-416.851574,9
34648,C1CN=C(NC=C1)C#N,4.8079,80.13,-0.2276,-0.0476,0.18,0.1269,29.544,-396.95222,-396.944301,-396.943357,-396.984922,9
34649,C1CN=C(NC=N1)C#N,2.851,75.54,-0.2583,-0.0616,0.1966,0.115293,28.347,-413.008128,-413.000425,-412.999481,-413.040635,9
34650,C#CC1=CCCCC=C1,1.4125,94.82,-0.2116,-0.0365,0.175,0.160076,32.831,-348.741987,-348.733505,-348.732561,-348.775379,9
34651,C#CC1=CCOCC=C1,1.1658,87.8,-0.2196,-0.0454,0.1742,0.135787,31.292,-384.656084,-384.647887,-384.646943,-384.688978,9
34652,C1CC=CC(=CC1)C#N,5.2259,88.16,-0.2369,-0.0583,0.1786,0.149952,30.594,-364.849569,-364.841473,-364.840529,-364.882891,9
34653,C1C=CC(=CCO1)C#N,4.5121,81.22,-0.2452,-0.0678,0.1773,0.125597,29.082,-400.762391,-400.754556,-400.753611,-400.795319,9
34654,C#CC1=CCCCCC1,1.021,94.31,-0.2202,-0.016,0.2043,0.183584,34.497,-349.946315,-349.93751,-349.936566,-349.979623,9
34655,C#CC1=CCCCOC1,1.6608,87.87,-0.2269,-0.0237,0.2033,0.159612,32.854,-385.861504,-385.852938,-385.851994,-385.894888,9
34656,C#CC1=CCCOCC1,0.5842,87.57,-0.2239,-0.0212,0.2028,0.15963,32.883,-385.86431,-385.855768,-385.854824,-385.897501,9
34657,C#CC1=CCOCCC1,1.1506,87.3,-0.2287,-0.0259,0.2029,0.159611,32.831,-385.861199,-385.852646,-385.851702,-385.894541,9
34658,C#CC1=CCOCOC1,1.8747,80.42,-0.236,-0.0272,0.2088,0.135722,31.113,-421.783988,-421.775644,-421.7747,-421.817473,9
34659,C#CC1=NCCCCO1,2.1428,83.11,-0.246,-0.0304,0.2156,0.147992,31.85,-401.921828,-401.913425,-401.912481,-401.955012,9
34660,C#CC1=NCCOCO1,1.2547,75.94,-0.2502,-0.035,0.2152,0.124415,29.994,-437.846703,-437.838676,-437.837732,-437.879517,9
34661,C1CCC=C(CC1)C#N,4.7903,87.59,-0.2563,-0.0397,0.2166,0.173509,32.246,-366.053801,-366.045367,-366.044422,-366.087055,9
34662,C1CC=C(COC1)C#N,5.0932,81.14,-0.2632,-0.0474,0.2157,0.149503,30.621,-401.96801,-401.959828,-401.958884,-402.001273,9
34663,C1COCCC(=C1)C#N,3.721,80.98,-0.2548,-0.0449,0.2099,0.149525,30.642,-401.97114,-401.962984,-401.96204,-402.004195,9
34664,C1CC(=CCOC1)C#N,3.9932,80.92,-0.2652,-0.0461,0.2191,0.149367,30.653,-401.967848,-401.959611,-401.958666,-402.001429,9
34665,C1C=C(COCO1)C#N,3.7415,74.04,-0.2722,-0.0511,0.2211,0.125541,28.933,-437.889342,-437.8814,-437.880456,-437.922477,9
34666,C1CCN=C(NC1)C#N,5.4077,80.97,-0.2493,-0.038,0.2114,0.150556,30.878,-398.151817,-398.14357,-398.142626,-398.184973,9
34667,C1CCOC(=NC1)C#N,5.9046,76.92,-0.2711,-0.0514,0.2197,0.137603,29.887,-418.025235,-418.017137,-418.016193,-418.058401,9
34668,C1COCOC(=N1)C#N,4.9488,69.81,-0.2759,-0.057,0.2188,0.114043,28.021,-453.949113,-453.941421,-453.940476,-453.981776,9
34669,C#CC1C(C#C)C1C#C,0.6392,83.35,-0.2443,0.0128,0.2571,0.108617,34.234,-346.233579,-346.224432,-346.223488,-346.26735,9
34670,C#CC1C(C#C)C1C#N,3.8151,78.12,-0.2624,-0.0053,0.2571,0.09838,32.029,-362.339219,-362.330452,-362.329507,-362.372838,9
34671,C#CC1C(C#N)C1C#N,5.8011,73.03,-0.2848,-0.0247,0.2601,0.088043,29.954,-378.441807,-378.433393,-378.432449,-378.475269,9
34672,N#CC1C(C#N)C1C#N,7.6956,68.06,-0.3311,-0.0453,0.2858,0.077584,28.009,-394.541069,-394.532981,-394.532037,-394.574379,9
34673,C#CC1C2C1C1CC2C1,1.1733,86.78,-0.2397,0.049,0.2887,0.161149,30.129,-348.680855,-348.673686,-348.672741,-348.712154,9
34674,C#CC1C2C1C1CC2O1,1.9627,79.2,-0.2447,0.0451,0.2898,0.136754,28.767,-384.605619,-384.598632,-384.597687,-384.636841,9
34675,C#CC1C2C3CC(C3)N12,1.3746,82.7,-0.2245,0.0281,0.2526,0.149447,29.107,-364.711149,-364.704193,-364.703249,-364.74224,9
34676,N#CC1C2C1C1CC2C1,4.7406,80.9,-0.2799,0.0287,0.3086,0.151013,27.909,-364.789308,-364.782533,-364.781589,-364.820421,9
34677,N#CC1C2C1C1CC2O1,4.6374,73.46,-0.2761,0.0245,0.3006,0.12659,26.555,-400.713791,-400.707197,-400.706253,-400.744821,9
34678,N#CC1C2C1N1CC2C1,4.5631,77.05,-0.2466,0.0213,0.2679,0.139237,27.101,-380.810502,-380.803854,-380.80291,-380.841523,9
34679,N#CC1C2C3CC(C3)N12,3.6838,76.81,-0.2509,0.0065,0.2574,0.139193,27.002,-380.818358,-380.811767,-380.810822,-380.849278,9
34680,C#CC1C2C1C1CCC21,1.1001,86.0,-0.2402,0.0496,0.2898,0.159621,31.241,-348.664774,-348.657125,-348.656181,-348.696617,9
34681,C#CC1C2C1C1OCC21,1.9218,78.59,-0.2455,0.0393,0.2848,0.135859,29.446,-384.58744,-384.580083,-384.579138,-384.61911,9
34682,C#CC1C2C3CCC3N12,1.541,80.81,-0.2203,0.0278,0.2481,0.148025,30.336,-364.692691,-364.685257,-364.684313,-364.724155,9
34683,C#CC1C2C3OCC3N12,0.648,73.87,-0.2327,0.0234,0.2561,0.124144,28.517,-400.613166,-400.606013,-400.605068,-400.644502,9
34684,N#CC1C2C1C1CCC21,4.656,80.22,-0.2643,0.0295,0.2938,0.149482,29.021,-364.772986,-364.765733,-364.764789,-364.804636,9
34685,N#CC1C2C1C1OCC21,4.5182,72.92,-0.2689,0.0194,0.2884,0.125705,27.227,-400.694985,-400.688026,-400.687081,-400.726455,9
34686,N#CC1C2C1N1CCC21,4.188,77.48,-0.2364,0.021,0.2574,0.137965,27.999,-380.809138,-380.802066,-380.801122,-380.840637,9
34687,N#CC1C2C3CCC3N12,3.411,75.25,-0.2437,0.007,0.2507,0.137653,28.299,-380.800062,-380.792966,-380.792022,-380.831385,9
34688,N#CC1C2C3OCC3N12,4.048,68.4,-0.2561,0.0024,0.2585,0.113852,26.451,-416.71981,-416.713014,-416.71207,-416.750957,9
34689,C#CC1C2C3C2C2C3C12,0.8577,79.68,-0.222,0.0593,0.2813,0.137108,28.081,-347.471837,-347.465154,-347.464209,-347.502728,9
34690,C#CC1C2C3C2C2C3N12,1.8854,75.97,-0.2299,0.0473,0.2772,0.125275,27.161,-363.511584,-363.505037,-363.504093,-363.542372,9
34691,C#CC1C2C3C2N2C3C12,1.3682,75.65,-0.2308,0.0489,0.2797,0.12551,27.089,-363.513377,-363.506809,-363.505865,-363.544234,9
34692,N#CC1C2C3C2C2C3C12,4.2969,74.33,-0.2409,0.04,0.2809,0.126906,25.935,-363.581008,-363.574703,-363.573759,-363.611711,9
34693,N#CC1C2C3C2C2C3N12,4.7928,70.69,-0.2489,0.0269,0.2758,0.114997,25.074,-379.618989,-379.612807,-379.611863,-379.64959,9
34694,N#CC1C2C3C2N2C3C12,2.9365,70.46,-0.2475,0.0286,0.2762,0.115244,24.984,-379.621146,-379.614948,-379.614004,-379.651814,9
34695,C#CC1C2C3C4C1C2N34,1.3903,75.8,-0.2341,0.0404,0.2745,0.125447,26.742,-363.487634,-363.481128,-363.480184,-363.518469,9
34696,C#CC1C2C3C4C2C1N34,1.5453,76.9,-0.2346,0.0423,0.2769,0.125174,26.918,-363.48319,-363.476658,-363.475714,-363.51397,9
34697,C#CC1C2C3C4C3C2C14,0.8272,80.39,-0.2382,0.0499,0.288,0.136869,27.794,-347.443693,-347.437061,-347.436117,-347.474555,9
34698,C#CC1C2C3C4C3N1C24,1.7534,76.58,-0.2249,0.0321,0.257,0.125103,26.927,-363.475359,-363.468855,-363.467911,-363.506101,9
34699,C#CC1C2C3C4C3N2C14,1.4969,76.32,-0.2297,0.0411,0.2708,0.125361,26.803,-363.48174,-363.475227,-363.474283,-363.512568,9
34700,N#CC1C2C3C4C1C2N34,2.9645,70.5,-0.2514,0.019,0.2704,0.11522,24.63,-379.595178,-379.589042,-379.588098,-379.625831,9
34701,N#CC1C2C3C4C2C1N34,3.3817,71.48,-0.2512,0.0216,0.2728,0.114945,24.793,-379.590819,-379.58466,-379.583716,-379.621414,9
34702,N#CC1C2C3C4C3C2C14,4.2441,74.93,-0.26,0.0293,0.2893,0.126715,25.632,-363.552672,-363.546419,-363.545475,-363.583353,9
34703,N#CC1C2C3C4C3N1C24,4.3195,71.16,-0.244,0.0101,0.2542,0.114827,24.843,-379.582107,-379.575965,-379.57502,-379.612675,9
34704,N#CC1C2C3C4C3N2C14,2.8702,71.04,-0.247,0.0195,0.2665,0.115115,24.698,-379.589238,-379.583092,-379.582148,-379.619889,9
34705,C#CC1C2C3C1N=CN23,1.4228,74.3,-0.2441,-0.0182,0.2259,0.113696,26.847,-379.585349,-379.578661,-379.577717,-379.616322,9
34706,C#CC1C2C3C=CC1C23,0.8199,81.18,-0.2224,0.0123,0.2347,0.136965,28.831,-347.487314,-347.480361,-347.479417,-347.518421,9
34707,C#CC1C2C3C=CC1N23,1.2307,77.0,-0.2204,-0.0036,0.2168,0.125451,27.868,-363.530788,-363.523935,-363.522991,-363.561891,9
34708,C#CC1C2C3N=CN1C23,1.8551,73.11,-0.2345,-0.0123,0.2222,0.113563,26.914,-379.57299,-379.566306,-379.565361,-379.603923,9
34709,C#CC1C2C=CC3C2N13,1.6429,77.73,-0.2305,-0.0029,0.2276,0.125139,28.03,-363.523374,-363.516524,-363.51558,-363.554385,9
34710,N#CC1C2C3C1N=CN23,2.7671,68.85,-0.2689,-0.0356,0.2333,0.103419,24.728,-395.691563,-395.685248,-395.684304,-395.722345,9
34711,N#CC1C2C3C=CC1C23,4.2405,75.77,-0.2401,-0.0034,0.2367,0.126812,26.668,-363.596445,-363.589872,-363.588928,-363.627364,9
34712,N#CC1C2C3C=CC1N23,2.3203,71.8,-0.2378,-0.0198,0.218,0.115236,25.744,-379.638541,-379.63206,-379.631116,-379.669457,9
34713,N#CC1C2C3N=CN1C23,4.416,67.79,-0.2557,-0.0303,0.2253,0.103184,24.876,-395.677609,-395.671281,-395.670337,-395.708354,9
34714,N#CC1C2C=CC3C2N13,4.2687,72.35,-0.2494,-0.0197,0.2296,0.114868,25.945,-379.630403,-379.623915,-379.622971,-379.661232,9
34715,C#CC1C2C3C=CC2C13,0.6722,83.2,-0.2234,0.0013,0.2246,0.136625,28.643,-347.461036,-347.454147,-347.453202,-347.49206,9
34716,C#CC1C2C3C=CC2N13,1.7915,79.83,-0.2223,-0.0127,0.2096,0.124838,27.929,-363.488431,-363.481642,-363.480698,-363.519356,9
34717,N#CC1C2C3C=CC2C13,4.1975,77.6,-0.2402,-0.0135,0.2266,0.126456,26.475,-363.569591,-363.56308,-363.562135,-363.600437,9
34718,N#CC1C2C3C=CC2N13,4.6348,74.21,-0.2407,-0.0286,0.2121,0.114561,25.837,-379.594986,-379.588559,-379.587614,-379.625738,9
34719,C#CC1C2C3CC1CC23,0.761,83.36,-0.2498,0.0557,0.3055,0.162069,29.416,-348.735328,-348.728365,-348.727421,-348.766391,9
34720,C#CC1C2C3CC1CN23,1.25,79.6,-0.2383,0.0478,0.2861,0.150439,28.468,-364.774629,-364.767795,-364.766851,-364.805626,9
34721,C#CC1C2C3CC1OC23,1.1019,75.75,-0.2331,0.0491,0.2821,0.137938,27.94,-384.65218,-384.645468,-384.644524,-384.683101,9
34722,C#CC1C2C3OC1OC23,1.616,68.29,-0.242,0.0445,0.2865,0.113756,26.363,-420.571327,-420.564856,-420.563912,-420.602158,9
34723,C#CC1C2CC3C(C2)N13,1.9266,79.81,-0.2413,0.0454,0.2867,0.150248,28.526,-364.774125,-364.767295,-364.766351,-364.805081,9
34724,N#CC1C2C3CC1CC23,4.2187,77.89,-0.282,0.0364,0.3184,0.151853,27.291,-364.844465,-364.837866,-364.836922,-364.875366,9
34725,N#CC1C2C3CC1CN23,2.9959,74.29,-0.2574,0.0279,0.2853,0.140192,26.358,-380.882639,-380.87617,-380.875225,-380.913468,9
34726,N#CC1C2C3CC1OC23,3.1898,70.5,-0.2552,0.0289,0.284,0.127634,25.853,-400.760168,-400.75381,-400.752866,-400.790934,9
34727,N#CC1C2C3CN1CC23,4.5941,74.04,-0.2616,0.0214,0.2829,0.140254,26.402,-380.871554,-380.865133,-380.864189,-380.902281,9
34728,N#CC1C2C3OC1OC23,3.9565,63.18,-0.2674,0.023,0.2904,0.103431,24.29,-436.678401,-436.672289,-436.671345,-436.709052,9
34729,N#CC1C2CC3C(C2)N13,4.7981,74.37,-0.2615,0.0254,0.2869,0.139982,26.443,-380.881516,-380.875045,-380.874101,-380.912304,9
34730,C#CC1C2C3CC=C1C23,1.0787,84.7,-0.2135,-0.0375,0.176,0.135694,29.326,-347.415273,-347.408121,-347.407177,-347.446574,9
34731,C#CC1C2C3CN=C1N23,2.1974,76.24,-0.2435,-0.053,0.1904,0.112624,27.348,-379.525639,-379.518763,-379.517818,-379.556824,9
34732,C#CC1C2C3N2CC=C13,0.5548,80.75,-0.2169,-0.0525,0.1645,0.12371,28.663,-363.445406,-363.438339,-363.437395,-363.476647,9
34733,C#CC1N2C3CC=C1C23,1.0904,81.32,-0.2149,-0.0438,0.1711,0.123834,28.668,-363.448703,-363.441607,-363.440662,-363.47996,9
34734,N#CC1C2C3CC=C1C23,3.9872,78.94,-0.2317,-0.0563,0.1754,0.125479,27.193,-363.522779,-363.515998,-363.515053,-363.553905,9
34735,N#CC1C2C3CN=C1N23,4.0157,70.63,-0.2637,-0.0739,0.1898,0.102318,25.302,-395.629999,-395.623484,-395.62254,-395.66099,9
34736,N#CC1C2C3N2CC=C13,3.0183,75.05,-0.2348,-0.0717,0.1631,0.113444,26.548,-379.551852,-379.545154,-379.54421,-379.582917,9
34737,N#CC1N2C3CC=C1C23,3.7979,75.67,-0.2341,-0.0637,0.1704,0.113498,26.605,-379.553942,-379.547205,-379.546261,-379.585022,9
34738,C#CC1C2C3CCC1C23,0.7836,83.29,-0.2475,0.0481,0.2956,0.161145,30.162,-348.70428,-348.696968,-348.696024,-348.735738,9
34739,C#CC1C2C3CCN1C23,1.3369,79.93,-0.2221,0.0296,0.2517,0.149404,29.261,-364.733815,-364.726698,-364.725754,-364.765047,9
34740,C#CC1C2C3COC1C23,1.8359,76.42,-0.2357,0.0444,0.2802,0.137086,28.577,-384.623272,-384.616214,-384.615269,-384.654588,9
34741,C#CC1C2C3OCC1C23,1.8254,76.35,-0.2275,0.0428,0.2703,0.136996,28.543,-384.619983,-384.612947,-384.612003,-384.651289,9
34742,C#CC1C2CCC3C2N13,1.8871,79.77,-0.2261,0.0305,0.2566,0.149392,29.319,-364.740039,-364.73287,-364.731926,-364.771334,9
34743,C#CC1C2OCC3C2N13,0.8769,72.94,-0.2337,0.0255,0.2591,0.125273,27.732,-400.657109,-400.65019,-400.649246,-400.68828,9
34744,N#CC1C2C3C1CCN23,3.778,75.69,-0.2581,0.0276,0.2857,0.139033,27.16,-380.849439,-380.842605,-380.841661,-380.880724,9
34745,N#CC1C2C3CCC1C23,4.1742,77.79,-0.2747,0.028,0.3027,0.150977,28.025,-364.813371,-364.806424,-364.80548,-364.844676,9
34746,N#CC1C2C3CCC1N23,2.2696,73.94,-0.2563,0.0178,0.2741,0.139388,27.138,-380.857241,-380.850375,-380.849431,-380.888562,9
34747,N#CC1C2C3CCN1C23,3.7902,74.43,-0.2434,0.0086,0.252,0.139123,27.193,-380.840835,-380.834066,-380.833122,-380.871914,9
34748,N#CC1C2C3COC1C23,4.8586,71.02,-0.2581,0.0234,0.2815,0.126876,26.466,-400.731606,-400.724909,-400.723965,-400.76276,9
34749,N#CC1C2C3OCC1C23,5.0191,70.92,-0.2453,0.022,0.2673,0.126757,26.444,-400.72804,-400.721363,-400.720418,-400.759183,9
34750,N#CC1C2CCC3C2N13,4.2803,74.28,-0.2477,0.0092,0.2569,0.139089,27.262,-380.847132,-380.84031,-380.839366,-380.878275,9
34751,N#CC1C2NCC3C2N13,5.2285,70.91,-0.2454,0.0109,0.2563,0.127733,26.636,-396.883215,-396.876513,-396.875569,-396.914268,9
34752,N#CC1C2OCC3C2N13,4.2487,67.55,-0.2566,0.0032,0.2598,0.114939,25.696,-416.763164,-416.75659,-416.755645,-416.794177,9
34753,C#CC1C2C3CCC2C13,0.8776,85.88,-0.2509,0.0498,0.3006,0.160972,29.799,-348.688461,-348.681218,-348.680274,-348.719905,9
34754,C#CC1C2C3COC2C13,0.8403,78.05,-0.2389,0.0462,0.2852,0.136893,28.28,-384.607595,-384.600643,-384.599699,-384.638817,9
34755,N#CC1C2C3CCC2C13,4.3749,80.22,-0.3001,0.0298,0.3299,0.15082,27.647,-364.797341,-364.790472,-364.789528,-364.828609,9
34756,N#CC1C2C3CCC2N13,4.6742,76.96,-0.2509,0.0094,0.2603,0.13884,27.065,-380.823675,-380.816881,-380.815937,-380.854851,9
34757,N#CC1C2C3CCN2C13,3.721,76.66,-0.2549,0.0225,0.2773,0.138834,26.979,-380.827017,-380.820262,-380.819317,-380.858184,9
34758,N#CC1C2C3COC2C13,2.7093,72.64,-0.2575,0.026,0.2834,0.12671,26.137,-400.71569,-400.709112,-400.708167,-400.746737,9
34759,C#CC1C2C=CC1C=C2,0.6182,81.59,-0.2251,-0.0127,0.2124,0.137088,29.337,-347.504211,-347.49722,-347.496276,-347.535186,9
34760,N#CC1C2C=CC1C=C2,4.1368,75.96,-0.2421,-0.0299,0.2122,0.126895,27.201,-363.612972,-363.606351,-363.605407,-363.643763,9
34761,C#CC1C2C(CN12)C#C,1.266,81.67,-0.2364,0.0231,0.2595,0.122591,31.671,-363.489587,-363.481357,-363.480413,-363.522335,9
34762,C#CC1C2C(CN12)C#N,3.8337,76.1,-0.2552,0.0082,0.2634,0.112368,29.51,-379.5963,-379.588455,-379.587511,-379.628851,9
34763,C#CC1C2CC(C#C)C12,1.2059,83.05,-0.2399,0.0399,0.2798,0.134406,32.565,-347.451707,-347.443347,-347.442403,-347.484453,9
34764,C#CC1C2CC(C#C)N12,1.6206,79.88,-0.2331,0.0178,0.2508,0.12248,31.785,-363.485779,-363.477536,-363.476591,-363.51836,9
34765,C#CC1C2CC(C#N)C12,4.4004,77.84,-0.2556,0.025,0.2806,0.124269,30.363,-363.560508,-363.552537,-363.551593,-363.593058,9
34766,C#CC1C2CC(C#N)N12,4.0695,74.61,-0.2517,0.0001,0.2518,0.112245,29.645,-379.592708,-379.584841,-379.583897,-379.625087,9
34767,C#CC1C2NC(C#N)C12,5.0596,74.57,-0.2406,0.0126,0.2533,0.112411,29.92,-379.588051,-379.580147,-379.579203,-379.620591,9
34768,C#CC1C2OC(C#C)C12,1.8557,76.12,-0.2358,0.0157,0.2515,0.10996,31.057,-383.36275,-383.354612,-383.353668,-383.395401,9
34769,C#CC1C2OC(C#N)C12,4.4071,70.94,-0.2539,-0.0059,0.2481,0.099646,28.975,-399.467763,-399.459987,-399.459043,-399.500222,9
34770,C#CC1CC2C(C#N)C12,4.3559,77.9,-0.2621,0.0229,0.285,0.124174,30.401,-363.559702,-363.551702,-363.550757,-363.592318,9
34771,C#CC1CC2C(C#N)N12,3.1912,74.77,-0.2569,-0.0006,0.2563,0.112192,29.667,-379.591779,-379.583893,-379.582949,-379.62421,9
34772,C#CC1CN2C(C#N)C12,3.2242,74.18,-0.2619,0.0063,0.2682,0.112437,29.54,-379.592773,-379.584915,-379.583971,-379.62526,9
34773,C#CC1NC2C(C#N)C12,5.4441,74.73,-0.242,0.0212,0.2632,0.112429,29.88,-379.589168,-379.581261,-379.580316,-379.621756,9
34774,C#CC1OC2C(C#N)C12,4.6734,71.09,-0.2625,0.0027,0.2652,0.099739,28.895,-399.470085,-399.462321,-399.461377,-399.502566,9
34775,N#CC1C2C(CN12)C#N,2.1976,70.56,-0.2823,-0.0139,0.2684,0.101966,27.511,-395.699492,-395.691973,-395.691029,-395.731916,9
34776,N#CC1C2CC(C#N)C12,7.1878,72.81,-0.3023,0.0072,0.3095,0.113942,28.31,-379.665293,-379.657653,-379.656709,-379.697753,9
34777,N#CC1C2CC(C#N)N12,6.237,69.62,-0.2806,-0.0191,0.2614,0.101834,27.655,-395.694955,-395.687409,-395.686465,-395.727231,9
34778,N#CC1C2NC(C#N)C12,8.0776,69.64,-0.2624,-0.0006,0.2618,0.102077,27.884,-395.693159,-395.685595,-395.68465,-395.725588,9
34779,N#CC1C2OC(C#N)C12,7.3137,66.05,-0.2878,-0.0206,0.2672,0.089345,26.908,-415.571467,-415.564042,-415.563098,-415.60379,9
34780,C#CC12CC(C1)C2C#N,4.0035,81.09,-0.2748,0.007,0.2818,0.124587,29.951,-363.54443,-363.53672,-363.535776,-363.576667,9
34781,C#CC12CC(N1)C2C#N,5.3558,77.83,-0.2617,-0.0005,0.2613,0.112813,29.34,-379.574031,-379.566386,-379.565442,-379.606249,9
34782,C#CC12CC(O1)C2C#N,4.8332,73.79,-0.268,-0.0119,0.2561,0.099467,29.045,-399.45051,-399.442856,-399.441912,-399.482768,9
34783,C#CC12CN(C1)C2C#N,4.2054,77.12,-0.2683,-0.0077,0.2606,0.11277,29.191,-379.56348,-379.555864,-379.55492,-379.595688,9
34784,C#CC1C2CC1(C2)C#C,0.6615,86.75,-0.2497,0.0252,0.2749,0.134773,32.11,-347.437211,-347.429126,-347.428181,-347.469629,9
34785,C#CC1C2CC1(C2)C#N,4.1122,80.92,-0.2725,0.0068,0.2792,0.124617,29.945,-363.5433,-363.535584,-363.53464,-363.575547,9
34786,C#CC1C2CC1(N2)C#N,4.1536,77.43,-0.2666,-0.0028,0.2638,0.112838,29.378,-379.57327,-379.565606,-379.564662,-379.605531,9
34787,C#CC1C2CC1(O2)C#C,1.6151,79.15,-0.247,0.0067,0.2538,0.109905,31.081,-383.346069,-383.338086,-383.337142,-383.378482,9
34788,C#CC1C2CC1(O2)C#N,4.3474,73.37,-0.2698,-0.0152,0.2546,0.099581,29.014,-399.448109,-399.440478,-399.439534,-399.480352,9
34789,C#CC1N2CC1(C2)C#C,1.476,82.77,-0.2453,0.013,0.2583,0.123108,31.251,-363.458625,-363.450659,-363.449715,-363.490997,9
34790,C#CC1N2CC1(C2)C#N,2.2071,77.16,-0.2633,-0.0052,0.2581,0.112779,29.219,-379.56346,-379.555826,-379.554881,-379.595694,9
34791,N#CC1C2CC1(C2)C#N,5.4689,75.34,-0.3201,-0.0123,0.3078,0.114316,27.903,-379.648114,-379.640749,-379.639804,-379.680182,9
34792,N#CC1C2CC1(N2)C#N,4.334,71.95,-0.2886,-0.0224,0.2662,0.102457,27.385,-395.676964,-395.669641,-395.668697,-395.709049,9
34793,N#CC1C2CC1(O2)C#N,3.8334,68.0,-0.2933,-0.0333,0.26,0.089112,27.07,-415.551127,-415.543821,-415.542877,-415.583212,9
34794,N#CC1N2CC1(C2)C#N,4.0493,71.58,-0.2874,-0.0268,0.2606,0.102409,27.223,-395.665741,-395.658453,-395.657508,-395.697784,9
34795,C#CC1C2CC1C1CC21,0.8866,85.0,-0.2484,0.0531,0.3015,0.161061,30.259,-348.677756,-348.670616,-348.669672,-348.708894,9
34796,C#CC1C2CC1C1OC21,1.8958,77.11,-0.2511,0.0461,0.2971,0.136815,28.669,-384.603612,-384.59671,-384.595766,-384.634651,9
34797,C#CC1C2CC1N1CC21,1.0164,82.08,-0.228,0.0472,0.2752,0.149283,29.414,-364.71514,-364.708123,-364.707179,-364.746201,9
34798,C#CC1C2NC1C1OC21,1.9216,73.68,-0.24,0.0428,0.2828,0.125316,27.993,-400.637975,-400.63115,-400.630206,-400.669006,9
34799,C#CC1C2OC1C1CC21,1.9405,77.32,-0.2492,0.0459,0.2951,0.136681,28.992,-384.594266,-384.587262,-384.586318,-384.62539400000003,9
34800,C#CC1C2OC1C1NC21,2.2705,74.01,-0.2378,0.0461,0.2839,0.125049,28.221,-400.635163,-400.628289,-400.627344,-400.666234,9
34801,C#CC1C2OC1C1OC21,0.581,69.56,-0.2469,0.0356,0.2825,0.112287,27.451,-420.516356,-420.509582,-420.508637,-420.547391,9
34802,N#CC1C2CC1C1CC21,4.3766,79.37,-0.2725,0.0333,0.3057,0.15087,28.104,-364.786684,-364.779915,-364.778971,-364.817649,9
34803,N#CC1C2CC1C1NC21,5.4879,76.01,-0.2474,0.0348,0.2822,0.139314,27.29,-380.829595,-380.822966,-380.822022,-380.860496,9
34804,N#CC1C2CC1C1OC21,4.1715,71.59,-0.2771,0.0258,0.303,0.126584,26.524,-400.711936,-400.705402,-400.704458,-400.742804,9
34805,N#CC1C2CC1N1CC21,3.5484,76.54,-0.2497,0.027,0.2767,0.139069,27.268,-380.823319,-380.816673,-380.815729,-380.854206,9
34806,N#CC1C2CN1C1CC21,4.8035,75.87,-0.247,0.0161,0.2632,0.138869,27.395,-380.806293,-380.799646,-380.798702,-380.837147,9
34807,N#CC1C2NC1C1CC21,5.7002,75.88,-0.2514,0.0329,0.2843,0.139496,27.381,-380.823389,-380.816711,-380.815767,-380.854328,9
34808,N#CC1C2NC1C1NC21,6.6687,72.66,-0.2568,0.033,0.2898,0.127863,26.575,-396.86536,-396.858823,-396.857879,-396.896233,9
34809,N#CC1C2NC1C1OC21,5.1501,68.19,-0.2572,0.0221,0.2793,0.115087,25.854,-416.74619,-416.739739,-416.738794,-416.777034,9
34810,N#CC1C2OC1C1CC21,5.1394,71.86,-0.2687,0.0246,0.2934,0.126441,26.867,-400.702058,-400.695424,-400.69448,-400.733001,9
34811,N#CC1C2OC1C1NC21,5.8243,68.57,-0.2589,0.025,0.2839,0.114819,26.065,-416.743313,-416.736818,-416.735874,-416.774191,9
34812,N#CC1C2OC1C1OC21,4.1195,64.21,-0.2679,0.0139,0.2818,0.102011,25.334,-436.623357,-436.616951,-436.616007,-436.654207,9
34813,C#CC1C2CC1C21CC1,0.6968,87.95,-0.2524,0.0467,0.2991,0.158923,31.983,-348.647947,-348.640068,-348.639123,-348.679953,9
34814,C#CC1C2CC1C21CO1,1.2677,79.81,-0.2522,0.0418,0.294,0.135173,30.249,-384.573715,-384.566132,-384.565187,-384.605522,9
34815,C#CC1C2CN1C21CC1,1.6934,84.67,-0.2348,0.0266,0.2614,0.147047,31.27,-364.673424,-364.665667,-364.664722,-364.705291,9
34816,C#CC1C2NC1C21NC1,2.0902,80.83,-0.2412,0.0436,0.2848,0.136296,30.358,-380.721414,-380.713766,-380.712821,-380.753327,9
34817,C#CC1C2NC1C21CO1,2.0471,76.59,-0.2447,0.0424,0.2871,0.123602,29.606,-400.603867,-400.596326,-400.595382,-400.635714,9
34818,C#CC1C2OC1C21CC1,2.0708,80.61,-0.2406,0.0393,0.2798,0.134125,30.961,-384.555206,-384.54738,-384.546436,-384.587298,9
34819,C#CC1C2OC1C21NC1,1.7047,76.82,-0.2499,0.036,0.2858,0.122963,30.014,-400.596768,-400.589116,-400.588172,-400.628744,9
34820,C#CC1C2OC1C21OC1,0.6628,72.83,-0.2572,0.0335,0.2906,0.110287,29.231,-420.480058,-420.472515,-420.47157,-420.511993,9
34821,N#CC1C2CC1C21CC1,4.2893,82.13,-0.2873,0.0266,0.314,0.148723,29.853,-364.756519,-364.749004,-364.74806,-364.788361,9
34822,N#CC1C2CC1C21CN1,3.8201,78.26,-0.258,0.0243,0.2823,0.137591,28.911,-380.798132,-380.790795,-380.789851,-380.829837,9
34823,N#CC1C2CC1C21CO1,3.2627,74.24,-0.277,0.0215,0.2984,0.124941,28.132,-400.681307,-400.674088,-400.673144,-400.712942,9
34824,N#CC1C2CN1C21CC1,4.5409,78.81,-0.2569,0.0052,0.2621,0.13673,29.216,-380.779622,-380.772213,-380.771269,-380.811327,9
34825,N#CC1C2NC1C21CC1,5.7502,78.81,-0.251,0.0263,0.2774,0.137226,29.201,-380.78767,-380.780209,-380.779265,-380.819528,9
34826,N#CC1C2NC1C21NC1,5.4629,75.14,-0.2599,0.0228,0.2828,0.126055,28.257,-396.829465,-396.822183,-396.821239,-396.861195,9
34827,N#CC1C2NC1C21CO1,4.8941,71.09,-0.2637,0.0216,0.2853,0.113376,27.494,-416.711396,-416.704226,-416.703282,-416.743054,9
34828,N#CC1C2OC1C21CC1,5.2721,74.96,-0.2606,0.0177,0.2783,0.123881,28.86,-400.662592,-400.655132,-400.654188,-400.694498,9
34829,N#CC1C2OC1C21NC1,4.8133,71.25,-0.2709,0.0141,0.2851,0.112689,27.921,-416.703653,-416.696368,-416.695424,-416.735441,9
34830,N#CC1C2OC1C21OC1,4.3234,67.32,-0.2793,0.0112,0.2905,0.100018,27.133,-436.586458,-436.579282,-436.578338,-436.618204,9
34831,C#CC1C2CC1C2C#C,0.5505,86.6,-0.2566,0.0341,0.2907,0.134814,31.811,-347.433106,-347.425082,-347.424138,-347.465452,9
34832,C#CC1C2CC1C2C#N,3.9252,80.77,-0.271,0.0155,0.2865,0.124624,29.663,-363.540378,-363.532725,-363.53178,-363.572553,9
34833,C#CC1C2CN1C2C#C,1.7175,83.71,-0.2375,0.0101,0.2477,0.122948,31.07,-363.45411,-363.446197,-363.445253,-363.486355,9
34834,C#CC1C2CN1C2C#N,4.2636,77.87,-0.2582,-0.0095,0.2487,0.112648,28.998,-379.559082,-379.551523,-379.550579,-379.591161,9
34835,C#CC1C2NC1C2C#N,2.826,77.58,-0.2651,0.007,0.2721,0.112871,29.087,-379.56975,-379.562136,-379.561192,-379.601971,9
34836,C#CC1C2OC1C2C#C,1.5804,78.85,-0.2505,0.0227,0.2732,0.109969,30.751,-383.341654,-383.333711,-383.332767,-383.374062,9
34837,C#CC1C2OC1C2C#N,2.047,73.32,-0.2719,0.0017,0.2736,0.099632,28.697,-399.446914,-399.439318,-399.438373,-399.479165,9
34838,N#CC1C2CC1C2C#N,3.8973,75.02,-0.3245,-0.0023,0.3223,0.11433,27.598,-379.646367,-379.639062,-379.638118,-379.678383,9
34839,N#CC1C2CN1C2C#N,4.1734,72.05,-0.2819,-0.0298,0.2522,0.102261,26.992,-395.662448,-395.655228,-395.654284,-395.694364,9
34840,N#CC1C2NC1C2C#N,4.2403,71.89,-0.2858,-0.0095,0.2762,0.102567,27.033,-395.675591,-395.668328,-395.667384,-395.707638,9
34841,N#CC1C2OC1C2C#N,2.723,67.71,-0.2951,-0.0159,0.2791,0.089279,26.662,-415.551442,-415.544195,-415.543251,-415.583516,9
34842,C#CC1C2CC1C=CC2,0.7569,86.57,-0.2328,0.0119,0.2447,0.160889,30.935,-348.718293,-348.710784,-348.70984,-348.749846,9
34843,C#CC1C2CC1N=CO2,1.5355,74.51,-0.2434,0.0042,0.2476,0.125846,28.188,-400.70482,-400.697778,-400.696834,-400.736082,9
34844,C#CC1C2CC=CC1O2,1.2873,77.08,-0.2381,0.0013,0.2394,0.136676,29.474,-384.637876,-384.630582,-384.629638,-384.669338,9
34845,N#CC1C2CC1C=CC2,4.2601,80.8,-0.2525,-0.0037,0.2488,0.150728,28.777,-364.827079,-364.819944,-364.819,-364.85846,9
34846,N#CC1C2CC1N=CO2,2.9398,69.1,-0.2706,-0.0134,0.2572,0.115566,26.081,-416.811253,-416.804575,-416.80363,-416.842342,9
34847,N#CC1C2CC=CC1N2,3.1597,76.06,-0.2464,-0.003,0.2434,0.139254,28.099,-380.860889,-380.853866,-380.852921,-380.892214,9
34848,N#CC1C2CC=CC1O2,2.226,71.97,-0.2561,-0.0146,0.2415,0.126407,27.397,-400.745198,-400.738259,-400.737315,-400.776496,9
34849,N#CC1C2CN1CC=C2,4.7767,77.2,-0.2366,-0.0105,0.2261,0.138733,28.072,-380.849276,-380.842271,-380.841327,-380.880536,9
34850,C#CC1C2CC1CCC2,0.96,88.04,-0.2473,0.0541,0.3014,0.184962,32.364,-349.925222,-349.917319,-349.916375,-349.957237,9
34851,C#CC1C2CC1COC2,0.6028,81.19,-0.2534,0.0498,0.3032,0.160685,30.787,-385.842767,-385.835068,-385.834124,-385.874715,9
34852,C#CC1C2CC1OCC2,1.5077,81.32,-0.2346,0.05,0.2846,0.160832,30.931,-385.842177,-385.834531,-385.833587,-385.873987,9
34853,C#CC1C2CC1OCO2,1.3207,74.1,-0.245,0.0437,0.2887,0.136815,29.404,-421.763235,-421.75589,-421.754946,-421.794796,9
34854,C#CC1C2CCCC1O2,1.2316,79.21,-0.2418,0.037,0.2788,0.160893,30.862,-385.850182,-385.842481,-385.841536,-385.882184,9
34855,C#CC1C2CN1CCO2,0.7982,77.98,-0.2177,0.0342,0.2519,0.148848,30.184,-401.865571,-401.85802,-401.857076,-401.897351,9
34856,C#CC1C2COCC1O2,0.9285,73.03,-0.2379,0.035,0.2729,0.136582,29.3,-421.764817,-421.757348,-421.756404,-421.796596,9
34857,N#CC1C2CC1CCC2,4.4616,82.42,-0.2901,0.0357,0.3258,0.174814,30.214,-366.034359,-366.026825,-366.025881,-366.06621,9
34858,N#CC1C2CC1COC2,2.9224,75.72,-0.2681,0.0297,0.2978,0.150509,28.646,-401.950978,-401.943656,-401.942711,-401.982743,9
34859,N#CC1C2CC1OCC2,4.2799,75.8,-0.2587,0.0309,0.2896,0.150618,28.817,-401.950397,-401.943114,-401.94217,-401.98204,9
34860,N#CC1C2CC1OCO2,3.4182,68.73,-0.2708,0.0227,0.2935,0.126533,27.323,-437.870331,-437.863345,-437.862401,-437.901726,9
34861,N#CC1C2CCCC1O2,2.2102,73.94,-0.2611,0.0156,0.2768,0.15061,28.813,-401.957283,-401.949917,-401.948973,-401.98916,9
34862,N#CC1C2CN1CCC2,5.027,78.9,-0.2307,0.021,0.2516,0.16285,29.517,-382.057581,-382.050115,-382.049171,-382.08946100000003,9
34863,N#CC1C2CN1CCN2,4.6504,76.21,-0.2196,0.0186,0.2382,0.151385,29.065,-398.094212,-398.086857,-398.085913,-398.125939,9
34864,N#CC1C2CN1CCO2,4.357,72.44,-0.2379,0.0133,0.2513,0.138543,28.144,-417.971955,-417.964753,-417.963809,-418.003571,9
34865,N#CC1C2CNCC1O2,3.1157,70.57,-0.2322,0.0126,0.2448,0.139549,28.036,-417.991389,-417.984217,-417.983273,-418.023023,9
34866,N#CC1C2COCC1N2,4.3705,71.83,-0.2493,0.0188,0.2681,0.139268,27.911,-417.987261,-417.980092,-417.979148,-418.018853,9
34867,N#CC1C2COCC1O2,3.1352,67.93,-0.2571,0.013,0.2701,0.126314,27.235,-437.871453,-437.864369,-437.863425,-437.903002,9
34868,C#CC1C2CC2C11CC1,0.789,85.33,-0.2471,0.0464,0.2935,0.158539,32.67,-348.674125,-348.665938,-348.664994,-348.706633,9
34869,C#CC1C2CC2C11CN1,0.9174,81.7,-0.2405,0.039,0.2795,0.147444,31.684,-364.715758,-364.70776,-364.706815,-364.748127,9
34870,C#CC1C2CC2C11CO1,1.602,77.9,-0.2491,0.0408,0.2898,0.134586,31.002,-384.59874,-384.590818,-384.589874,-384.631116,9
34871,C#CC1C2NC2C11CC1,2.0581,82.33,-0.2291,0.0473,0.2763,0.146982,31.935,-364.70912,-364.701045,-364.700101,-364.741571,9
34872,C#CC1C2NC2C11CN1,1.3357,78.59,-0.2302,0.0399,0.2701,0.135864,30.969,-380.750502,-380.742607,-380.741663,-380.782829,9
34873,C#CC1C2NC2C11CO1,1.7889,74.77,-0.2389,0.0419,0.2808,0.123006,30.288,-400.632906,-400.625095,-400.62415,-400.66522,9
34874,C#CC1C2OC2C11CC1,2.0017,78.33,-0.2484,0.0403,0.2886,0.1342,31.18,-384.593121,-384.585126,-384.584182,-384.625585,9
34875,C#CC1C2OC2C11CN1,1.6094,74.62,-0.2435,0.0329,0.2764,0.123042,30.221,-400.633612,-400.625795,-400.62485,-400.665956,9
34876,C#CC1C2OC2C11CO1,0.3758,70.87,-0.2497,0.0341,0.2839,0.110221,29.511,-420.515424,-420.5077,-420.506756,-420.54774,9
34877,C#CC1N2CC2C11CC1,1.7038,81.89,-0.2307,0.0264,0.2571,0.146877,31.773,-364.710258,-364.702215,-364.701271,-364.742617,9
34878,C#CC1N2CC2C11CN1,1.8759,78.32,-0.2381,0.0193,0.2574,0.135642,30.842,-380.751317,-380.743435,-380.742491,-380.783586,9
34879,C#CC1N2CC2C11CO1,2.4029,74.6,-0.24,0.019,0.259,0.122834,30.121,-400.633566,-400.625784,-400.62484,-400.665796,9
34880,N#CC1C2CC2C11CC1,4.2057,79.92,-0.2657,0.0263,0.292,0.148384,30.521,-364.782752,-364.774938,-364.773993,-364.815097,9
34881,N#CC1C2CC2C11CN1,2.829,76.44,-0.2583,0.0184,0.2767,0.137143,29.605,-380.823695,-380.816045,-380.8151,-380.855935,9
34882,N#CC1C2CC2C11CO1,3.4853,72.69,-0.2744,0.0198,0.2942,0.124347,28.885,-400.706414,-400.698861,-400.697917,-400.73862,9
34883,N#CC1C2CN2C11CC1,2.5109,76.27,-0.256,0.0163,0.2724,0.136625,29.665,-380.820295,-380.812634,-380.81169,-380.852479,9
34884,N#CC1C2NC2C11CC1,5.4192,76.91,-0.2466,0.0269,0.2735,0.136814,29.793,-380.817672,-380.809972,-380.809028,-380.849944,9
34885,N#CC1C2NC2C11CN1,4.0989,73.33,-0.2484,0.0192,0.2675,0.12557,28.888,-396.858351,-396.850814,-396.84987,-396.890519,9
34886,N#CC1C2NC2C11CO1,4.577,69.56,-0.2588,0.0206,0.2793,0.112767,28.171,-416.740508,-416.73307,-416.732126,-416.772634,9
34887,N#CC1C2OC2C11CC1,5.0675,72.98,-0.2735,0.0191,0.2926,0.124033,29.028,-400.700624,-400.693013,-400.692068,-400.732896,9
34888,N#CC1C2OC2C11CN1,3.7448,69.44,-0.2649,0.0114,0.2763,0.112761,28.125,-416.740395,-416.732942,-416.731998,-416.772568,9
34889,N#CC1C2OC2C11CO1,3.7249,65.74,-0.2777,0.012,0.2897,0.099986,27.384,-436.621911,-436.614566,-436.613622,-436.654029,9
34890,N#CC1N2CC2C11CC1,3.9741,76.47,-0.2509,0.0051,0.2559,0.136567,29.713,-380.816697,-380.808996,-380.808052,-380.848927,9
34891,N#CC1N2CC2C11CN1,2.4802,73.05,-0.2576,-0.0024,0.2553,0.125317,28.791,-396.856952,-396.849422,-396.848478,-396.889064,9
34892,N#CC1N2CC2C11CO1,3.216,69.37,-0.262,-0.0032,0.2589,0.1125,28.071,-416.738827,-416.731395,-416.730451,-416.770898,9
34893,C#CC1C(C#N)C2CN12,2.2832,74.33,-0.2604,0.0017,0.2621,0.112374,29.565,-379.59469,-379.586797,-379.585853,-379.627294,9
34894,C#CC1C2CC2C1C#C,0.9854,82.96,-0.2529,0.033,0.286,0.134193,32.689,-347.452253,-347.443817,-347.442873,-347.485195,9
34895,C#CC1C2CC2C1C#N,4.1892,77.75,-0.2717,0.0147,0.2865,0.124041,30.486,-363.559927,-363.551878,-363.550934,-363.592691,9
34896,C#CC1C2CN2C1C#C,1.1926,79.35,-0.2408,0.0193,0.2602,0.122543,31.752,-363.488187,-363.479903,-363.478959,-363.520988,9
34897,C#CC1C2CN2C1C#N,3.7134,74.13,-0.2615,-0.0012,0.2603,0.112252,29.646,-379.593491,-379.585565,-379.584621,-379.62614,9
34898,C#CC1C2NC2C1C#C,2.3469,80.24,-0.2354,0.0331,0.2685,0.122562,31.986,-363.487165,-363.478834,-363.47789,-363.520053,9
34899,C#CC1C2NC2C1C#N,5.4537,75.02,-0.2532,0.0148,0.268,0.112388,29.794,-379.594771,-379.586827,-379.585883,-379.62748,9
34900,C#CC1C2OC2C1C#C,2.0228,76.35,-0.2498,0.0255,0.2753,0.109742,31.193,-383.371088,-383.362845,-383.361901,-383.403991,9
34901,C#CC1C2OC2C1C#N,4.9588,71.2,-0.2702,0.0064,0.2766,0.099565,29.0,-399.477508,-399.469658,-399.468714,-399.510209,9
34902,N#CC1C2CC2C1C#N,6.5339,72.65,-0.3096,-0.0044,0.3051,0.11371,28.449,-379.664612,-379.656903,-379.655959,-379.697242,9
34903,N#CC1C2CN2C1C#N,5.0377,69.22,-0.2838,-0.0197,0.264,0.101907,27.617,-395.696876,-395.6893,-395.688356,-395.729359,9
34904,N#CC1C2NC2C1C#N,7.8832,69.91,-0.2727,-0.0046,0.2681,0.102093,27.742,-395.699399,-395.691813,-395.690869,-395.731926,9
34905,N#CC1C2OC2C1C#N,7.3182,66.17,-0.3011,-0.0136,0.2874,0.089264,26.95,-415.580768,-415.573271,-415.572327,-415.61331,9
34906,C#CC1C2CC2C2CC12,0.9295,82.88,-0.2423,0.0589,0.3012,0.160379,31.244,-348.696966,-348.689361,-348.688417,-348.728806,9
34907,C#CC1C2CC2C2CN12,1.6641,79.49,-0.2259,0.0438,0.2697,0.148558,30.34,-364.733064,-364.725612,-364.724668,-364.764723,9
34908,C#CC1C2CC2C2NC12,2.0267,80.04,-0.2326,0.0616,0.2942,0.149111,30.281,-364.740871,-364.733462,-364.732518,-364.772546,9
34909,C#CC1C2CC2C2OC12,2.0832,76.13,-0.2518,0.0544,0.3062,0.136375,29.463,-384.625864,-384.61855,-384.617606,-384.657517,9
34910,C#CC1C2NC2C2CN12,2.5665,76.7,-0.2271,0.0466,0.2737,0.137204,29.396,-380.776148,-380.768877,-380.767933,-380.807676,9
34911,C#CC1C2NC2C2NC12,2.9602,77.15,-0.2226,0.06,0.2826,0.13741,29.546,-380.775021,-380.767705,-380.766761,-380.806664,9
34912,C#CC1C2NC2C2OC12,3.4184,73.18,-0.2389,0.0558,0.2947,0.124686,28.708,-400.659727,-400.652511,-400.651567,-400.691347,9
34913,C#CC1C2OC2C2CN12,1.3274,72.87,-0.2321,0.0393,0.2714,0.124452,28.56,-400.660248,-400.653079,-400.652135,-400.691748,9
34914,C#CC1C2OC2C2OC12,3.3383,69.23,-0.2551,0.0488,0.3039,0.111931,27.887,-420.54293,-420.53581,-420.534866,-420.57453,9
34915,N#CC1C2CC2C2CC12,4.3177,77.65,-0.264,0.0405,0.3045,0.150266,29.053,-364.806509,-364.799296,-364.798352,-364.838155,9
34916,N#CC1C2CC2C2CN12,4.2445,74.28,-0.2446,0.024,0.2686,0.138335,28.228,-380.840789,-380.833704,-380.83276,-380.872278,9
34917,N#CC1C2CC2C2NC12,5.2428,74.79,-0.2536,0.0434,0.297,0.138928,28.125,-380.850296,-380.843271,-380.842327,-380.881777,9
34918,N#CC1C2CC2C2OC12,5.1665,70.96,-0.2794,0.0344,0.3138,0.126154,27.335,-400.733926,-400.726989,-400.726045,-400.765387,9
34919,N#CC1C2CC2N2CC12,2.8993,74.33,-0.2483,0.0314,0.2798,0.13841,28.164,-380.840189,-380.833112,-380.832168,-380.871721,9
34920,N#CC1C2NC2C2CN12,5.3354,71.5,-0.2467,0.0263,0.273,0.126951,27.297,-396.883755,-396.876853,-396.875909,-396.9151,9
34921,N#CC1C2NC2C2NC12,6.1992,71.89,-0.2429,0.0436,0.2865,0.127209,27.399,-396.88426,-396.87733,-396.876386,-396.9157,9
34922,N#CC1C2NC2C2OC12,6.3356,68.0,-0.2611,0.0356,0.2967,0.114464,26.579,-416.767633,-416.7608,-416.759855,-416.799049,9
34923,N#CC1C2OC2C2CN12,4.7027,67.73,-0.2522,0.0179,0.2701,0.114168,26.485,-416.766402,-416.759599,-416.758654,-416.797719,9
34924,N#CC1C2OC2C2OC12,6.2039,64.12,-0.2856,0.0272,0.3128,0.101686,25.775,-436.649457,-436.642717,-436.641772,-436.68085,9
34925,C#CC1C2CC3(CC3)C12,0.8649,85.32,-0.2373,0.0525,0.2897,0.158652,32.575,-348.674177,-348.666056,-348.665112,-348.706562,9
34926,C#CC1C2CC3(CC3)N12,1.4176,81.88,-0.2283,0.0326,0.2609,0.146742,31.801,-364.712571,-364.704581,-364.703637,-364.74478,9
34927,C#CC1C2CC3(CO3)C12,2.3722,78.41,-0.2447,0.0471,0.2918,0.134714,30.83,-384.599431,-384.591582,-384.590638,-384.631738,9
34928,C#CC1C2N1CC21CC1,1.9948,84.94,-0.2305,0.0359,0.2664,0.146692,31.875,-364.709689,-364.70159,-364.700646,-364.742171,9
34929,C#CC1C2N1CC21CN1,2.1174,81.25,-0.2298,0.03,0.2598,0.13548,30.932,-380.750379,-380.742461,-380.741517,-380.782723,9
34930,C#CC1C2N1CC21CO1,2.2937,77.25,-0.2414,0.0265,0.2678,0.12266,30.203,-400.632682,-400.624863,-400.623918,-400.664984,9
34931,C#CC1C2OC3(CC3)C12,1.7181,78.54,-0.2253,0.0473,0.2726,0.13411,31.27,-384.588608,-384.580689,-384.579745,-384.6209,9
34932,N#CC1C2CC3(CC3)C12,4.166,79.98,-0.2664,0.0333,0.2998,0.148476,30.408,-364.783071,-364.775315,-364.774371,-364.815319,9
34933,N#CC1C2CC3(CC3)N12,3.1454,76.55,-0.2532,0.0117,0.265,0.136488,29.689,-380.819257,-380.811628,-380.810684,-380.851301,9
34934,N#CC1C2CC3(CN3)C12,4.7616,76.47,-0.2488,0.0311,0.2799,0.137242,29.453,-380.824227,-380.816645,-380.815701,-380.856376,9
34935,N#CC1C2CC3(CO3)C12,5.6695,73.15,-0.2745,0.0268,0.3013,0.124475,28.706,-400.706511,-400.699024,-400.69808,-400.738661,9
34936,N#CC1C2N1CC21CC1,5.3477,79.07,-0.2546,0.0142,0.2688,0.136467,29.746,-380.815852,-380.808129,-380.807185,-380.848146,9
34937,N#CC1C2N1CC21CN1,4.2875,75.49,-0.2509,0.0079,0.2588,0.125208,28.827,-396.85589,-396.848342,-396.847398,-396.888048,9
34938,N#CC1C2N1CC21CO1,4.5781,71.52,-0.2668,0.0038,0.2706,0.112376,28.107,-416.73764,-416.730189,-416.729245,-416.769755,9
34939,N#CC1C2NC3(CC3)C12,5.3652,76.74,-0.2322,0.035,0.2671,0.136651,29.97,-380.814311,-380.806632,-380.805688,-380.84654,9
34940,N#CC1C2OC3(CC3)C12,4.6678,73.3,-0.2484,0.027,0.2754,0.123907,29.11,-400.696533,-400.688987,-400.688043,-400.728667,9
34941,C#CC1C2CC3C2CC13,0.7891,84.67,-0.2525,0.0534,0.3059,0.161467,29.366,-348.687256,-348.680329,-348.679384,-348.718251,9
34942,C#CC1C2CC3C2CN13,1.8807,81.14,-0.2298,0.041,0.2708,0.149565,28.638,-364.712586,-364.705779,-364.704835,-364.743474,9
34943,C#CC1C2CC3C2OC13,1.4007,76.69,-0.2398,0.0474,0.2872,0.137352,27.963,-384.60899,-384.602272,-384.601328,-384.639908,9
34944,C#CC1C2CN3C2CC13,1.3999,80.99,-0.2298,0.0464,0.2762,0.149765,28.582,-364.721563,-364.714737,-364.713793,-364.752508,9
34945,C#CC1C2NC3C2OC13,1.634,73.43,-0.2302,0.0484,0.2786,0.12562,27.407,-400.642331,-400.635679,-400.634735,-400.673246,9
34946,C#CC1C2OC3C2OC13,0.4407,69.47,-0.2422,0.0401,0.2823,0.112881,26.621,-420.527287,-420.520736,-420.519792,-420.55818,9
34947,N#CC1C2CC3C2CC13,4.2526,79.12,-0.2896,0.034,0.3236,0.15127,27.232,-364.796395,-364.789835,-364.788891,-364.827222,9
34948,N#CC1C2CC3C2CN13,4.9805,75.58,-0.2494,0.0209,0.2703,0.139299,26.556,-380.82032,-380.813869,-380.812925,-380.851042,9
34949,N#CC1C2CC3C2OC13,3.3826,71.35,-0.2637,0.0271,0.2907,0.127061,25.881,-400.716994,-400.710627,-400.709683,-400.747754,9
34950,N#CC1C2CN3C2CC13,4.0632,75.55,-0.2481,0.0262,0.2743,0.13952,26.467,-380.829698,-380.823236,-380.822292,-380.860475,9
34951,N#CC1C2NC3C2NC13,4.9303,72.46,-0.2378,0.0317,0.2695,0.12826100000000001,25.945,-396.872501,-396.866139,-396.865195,-396.903243,9
34952,N#CC1C2NC3C2OC13,4.6618,68.17,-0.2505,0.0285,0.2791,0.115342,25.324,-416.75071,-416.744422,-416.743478,-416.781438,9
34953,N#CC1C2OC3C2OC13,3.9671,64.27,-0.2693,0.0189,0.2882,0.102579,24.545,-436.634387,-436.628197,-436.627253,-436.665097,9
34954,C#CC1C2CC3CC1C23,0.7515,83.75,-0.2492,0.0468,0.296,0.160714,29.946,-348.681178,-348.673946,-348.673002,-348.712572,9
34955,C#CC1C2CC3CC1N23,1.2875,79.55,-0.2273,0.0378,0.2652,0.149297,29.003,-364.722922,-364.715798,-364.714854,-364.754291,9
34956,C#CC1C2CC3CN1C23,1.6199,80.23,-0.2092,0.028,0.2372,0.149039,29.045,-364.711487,-364.704415,-364.703471,-364.742713,9
34957,C#CC1C2CC3OC1C23,1.9903,76.92,-0.2369,0.0413,0.2782,0.136544,28.425,-384.602818,-384.595817,-384.594873,-384.634122,9
34958,C#CC1C2CN3CC1C23,1.29,79.98,-0.2086,0.0392,0.2478,0.149109,28.983,-364.712157,-364.705081,-364.704137,-364.743456,9
34959,C#CC1C2OC3CN1C23,0.8561,73.58,-0.2177,0.0221,0.2398,0.124713,27.573,-400.631083,-400.624228,-400.623284,-400.66223,9
34960,N#CC1C2CC3CC1C23,4.1625,78.25,-0.2796,0.0264,0.3059,0.150563,27.809,-364.789878,-364.78301,-364.782066,-364.821123,9
34961,N#CC1C2CC3CC1N23,2.2897,74.24,-0.2443,0.0165,0.2608,0.139067,26.908,-380.830352,-380.823582,-380.822638,-380.861573,9
34962,N#CC1C2CC3CN1C23,3.9678,74.7,-0.2293,0.0065,0.2358,0.138795,26.967,-380.818137,-380.811417,-380.810473,-380.849215,9
34963,N#CC1C2CC3OC1C23,5.1464,71.49,-0.259,0.0199,0.2789,0.126364,26.294,-400.710609,-400.70398,-400.703036,-400.741737,9
34964,N#CC1C2CN3CC1C23,3.4985,74.56,-0.2238,0.0182,0.2419,0.138932,26.86,-380.819769,-380.813058,-380.812114,-380.850911,9
34965,N#CC1C2NC3CN1C23,5.1767,71.61,-0.2369,0.0082,0.2452,0.127109,26.485,-396.852368,-396.84574,-396.844796,-396.883383,9
34966,N#CC1C2OC3CN1C23,4.3855,68.12,-0.2389,-0.0005,0.2384,0.114431,25.507,-416.736646,-416.730149,-416.729204,-416.767618,9
34967,C#CC1C2C3CC2N1C3,1.7282,81.47,-0.2272,0.0302,0.2574,0.149742,28.543,-364.715107,-364.708288,-364.707343,-364.74607,9
34968,C#CC1C2CC3CC2C13,0.6835,84.91,-0.2529,0.0479,0.3008,0.161554,29.301,-348.6897,-348.682759,-348.681814,-348.720784,9
34969,C#CC1C2CC3CC2N13,1.6487,81.25,-0.2313,0.0311,0.2624,0.149818,28.505,-364.723412,-364.716586,-364.715641,-364.754394,9
34970,C#CC1C2CC3CN2C13,1.3428,81.05,-0.2336,0.0408,0.2745,0.149913,28.433,-364.723675,-364.716862,-364.715917,-364.754679,9
34971,C#CC1C2CC3OC2C13,1.0801,76.83,-0.2417,0.0432,0.285,0.13729,27.98,-384.610453,-384.603707,-384.602762,-384.641452,9
34972,C#CC1C2OC3CC2C13,1.8466,77.89,-0.2406,0.0449,0.2855,0.137051,28.046,-384.60921,-384.602418,-384.601474,-384.640261,9
34973,N#CC1C2C3CC2N1C3,4.3216,75.82,-0.248,0.0089,0.2569,0.139461,26.484,-380.821744,-380.815278,-380.814334,-380.852539,9
34974,N#CC1C2CC3CC2C13,4.1842,79.26,-0.2932,0.0278,0.321,0.151392,27.167,-364.798449,-364.791877,-364.790932,-364.829361,9
34975,N#CC1C2CC3CC2N13,4.4039,75.63,-0.2526,0.0096,0.2622,0.139523,26.455,-380.830113,-380.823636,-380.822692,-380.860934,9
34976,N#CC1C2CC3CN2C13,3.2208,75.53,-0.2505,0.0198,0.2702,0.139643,26.363,-380.831149,-380.824686,-380.823742,-380.861997,9
34977,N#CC1C2CC3OC2C13,2.7837,71.45,-0.2607,0.0226,0.2834,0.127063,25.865,-400.718338,-400.711957,-400.711013,-400.749166,9
34978,N#CC1C2CN3CC2C13,4.8257,75.79,-0.2425,0.0202,0.2627,0.139602,26.387,-380.822828,-380.816369,-380.815425,-380.853665,9
34979,N#CC1C2OC3CC2C13,5.1004,72.4,-0.2644,0.0238,0.2882,0.126839,25.931,-400.717318,-400.710898,-400.709954,-400.748181,9
34980,C#CC1C2C3CC3CN12,1.3197,80.75,-0.2177,0.0268,0.2445,0.148804,30.205,-364.732919,-364.725503,-364.724559,-364.764465,9
34981,C#CC1C2C3NC3CN12,2.4563,77.79,-0.2172,0.0345,0.2517,0.137064,29.444,-380.773167,-380.765857,-380.764913,-380.804673,9
34982,C#CC1C2C3OC3CN12,1.34,73.85,-0.2258,0.026,0.2518,0.124295,28.61,-400.658963,-400.651761,-400.650817,-400.690412,9
34983,C#CC1C2CC3CC3C12,0.917,84.0,-0.2351,0.0437,0.2788,0.160622,31.091,-348.696625,-348.689063,-348.688119,-348.728337,9
34984,C#CC1C2CC3CC3N12,1.3216,80.87,-0.2251,0.0256,0.2507,0.148426,30.371,-364.729796,-364.722322,-364.721378,-364.761456,9
34985,C#CC1C2CC3OC3C12,2.4533,76.98,-0.2359,0.0447,0.2807,0.136304,29.442,-384.624318,-384.616988,-384.616044,-384.655909,9
34986,C#CC1C2OC3CC3C12,1.6381,77.3,-0.2298,0.0422,0.272,0.136132,29.678,-384.611783,-384.604454,-384.60351,-384.643365,9
34987,N#CC1C2C3CC3CN12,3.391,75.12,-0.242,0.0051,0.2471,0.138505,28.129,-380.839897,-380.832826,-380.831882,-380.871305,9
34988,N#CC1C2C3NC3CN12,4.9301,72.36,-0.2445,0.0143,0.2587,0.126789,27.348,-396.881658,-396.874712,-396.873768,-396.912999,9
34989,N#CC1C2C3OC3CN12,4.6881,68.47,-0.2508,0.0047,0.2555,0.114065,26.499,-416.765742,-416.758917,-416.757972,-416.796993,9
34990,N#CC1C2CC3CC3C12,4.2725,78.35,-0.2612,0.025,0.2862,0.150384,28.964,-364.805762,-364.798546,-364.797601,-364.837362,9
34991,N#CC1C2CC3CC3N12,3.3031,75.22,-0.2501,0.0047,0.2548,0.138116,28.291,-380.836989,-380.829858,-380.828914,-380.868524,9
34992,N#CC1C2CC3CN3C12,3.4314,75.28,-0.2434,0.016,0.2595,0.138575,28.057,-380.840094,-380.833035,-380.832091,-380.871539,9
34993,N#CC1C2CC3NC3C12,5.5147,75.55,-0.242,0.0349,0.2769,0.138833,28.119,-380.848356,-380.841291,-380.840347,-380.879854,9
34994,N#CC1C2CC3OC3C12,5.8309,71.56,-0.2718,0.0253,0.2971,0.126112,27.294,-400.733392,-400.726437,-400.725493,-400.764808,9
34995,N#CC1C2CN3CC3C12,3.7394,74.91,-0.2347,0.0156,0.2503,0.138704,27.994,-380.841211,-380.834153,-380.833208,-380.872684,9
34996,N#CC1C2OC3CC3C12,4.6543,71.73,-0.255,0.0222,0.2772,0.125921,27.525,-400.720173,-400.713213,-400.712268,-400.751594,9
34997,C#CC1C2CC=CCC12,0.8856,85.43,-0.2309,0.0359,0.2668,0.160365,31.776,-348.725365,-348.71732,-348.716375,-348.757872,9
34998,C#CC1C2CC=CCN12,1.1136,82.15,-0.2225,0.0308,0.2533,0.148288,31.001,-364.757643,-364.749706,-364.748762,-364.790102,9
34999,C#CC1C2CN=COC12,2.0086,74.06,-0.2424,0.0247,0.2671,0.125171,29.045,-400.706155,-400.698574,-400.69763,-400.738383,9
35000,N#CC1C2CC=CCC12,4.2372,80.24,-0.2453,0.021,0.2663,0.150233,29.594,-364.834152,-364.826486,-364.825542,-364.866482,9
35001,N#CC1C2CC=CCN12,3.1262,76.99,-0.2463,0.01,0.2563,0.137942,28.957,-380.864392,-380.856779,-380.855835,-380.896755,9
35002,N#CC1C2CN=COC12,4.89,68.95,-0.2659,0.0079,0.2738,0.114839,26.966,-416.812169,-416.804933,-416.803988,-416.844303,9
35003,C#CC12CCC1C2C#N,3.8703,81.85,-0.2568,0.0034,0.2602,0.123949,30.911,-363.56794,-363.559817,-363.558873,-363.600585,9
35004,C#CC12CCN1C2C#N,3.0567,78.33,-0.2568,-0.0116,0.2452,0.112093,30.077,-379.599935,-379.59196,-379.591016,-379.632422,9
35005,C#CC12CNC1C2C#N,5.0817,78.65,-0.238,0.004,0.2419,0.112406,30.347,-379.597989,-379.589945,-379.589001,-379.630611,9
35006,C#CC12COC1C2C#N,4.4308,74.69,-0.2617,-0.0047,0.257,0.099735,29.329,-399.477902,-399.470023,-399.469079,-399.510442,9
35007,C#CC12NCC1C2C#N,5.2813,78.63,-0.2366,0.0008,0.2374,0.112342,30.304,-379.597572,-379.589537,-379.588593,-379.630188,9
35008,C#CC12OCC1C2C#N,4.8086,75.0,-0.257,-0.0076,0.2495,0.099645,29.31,-399.477093,-399.469227,-399.468283,-399.509603,9
35009,C#CC1C2CCC12C#C,0.7408,87.84,-0.2352,0.0219,0.2571,0.134154,33.089,-347.460899,-347.452407,-347.451463,-347.49369,9
35010,C#CC1C2CCC12C#N,4.1038,81.41,-0.2651,0.0027,0.2678,0.124121,30.782,-363.567441,-363.559359,-363.558414,-363.600037,9
35011,C#CC1C2CNC12C#N,3.7497,78.32,-0.2415,-0.0029,0.2387,0.112423,30.225,-379.594851,-379.586835,-379.585891,-379.62745,9
35012,C#CC1C2COC12C#C,1.8735,80.9,-0.2333,0.0088,0.242,0.109888,31.459,-383.370978,-383.362739,-383.361795,-383.403659,9
35013,C#CC1C2COC12C#N,4.4217,74.62,-0.2591,-0.0142,0.2449,0.099667,29.29,-399.473885,-399.466021,-399.465077,-399.506395,9
35014,C#CC1C2NCC12C#N,3.3313,78.31,-0.2439,0.0021,0.2461,0.112607,30.181,-379.597037,-379.589032,-379.588088,-379.629631,9
35015,C#CC1C2OCC12C#C,1.1567,80.62,-0.2414,0.0144,0.2557,0.109974,31.48,-383.372013,-383.363763,-383.362818,-383.404721,9
35016,C#CC1C2OCC12C#N,2.6476,74.49,-0.2629,-0.0061,0.2568,0.09987,29.21,-399.476766,-399.468915,-399.467971,-399.509282,9
35017,C#CC1N2CCC12C#C,1.5697,84.25,-0.2329,0.0073,0.2402,0.122427,32.157,-363.495053,-363.486731,-363.485787,-363.527683,9
35018,C#CC1N2CCC12C#N,4.5053,77.88,-0.2581,-0.0137,0.2444,0.112233,29.971,-379.59925,-379.591309,-379.590365,-379.631695,9
35019,N#CC1C2CCC12C#N,3.5211,75.61,-0.298,-0.0167,0.2813,0.113796,28.725,-379.672293,-379.664553,-379.663609,-379.704745,9
35020,N#CC1C2CNC12C#N,4.4041,72.53,-0.2607,-0.0207,0.24,0.102045,28.218,-395.699741,-395.692067,-395.691123,-395.73218,9
35021,N#CC1C2COC12C#N,4.486,68.88,-0.2872,-0.0314,0.2558,0.089311,27.259,-415.577617,-415.570103,-415.569159,-415.609956,9
35022,N#CC1C2NCC12C#N,4.0499,72.59,-0.2618,-0.0166,0.2452,0.102224,28.173,-395.70185,-395.694188,-395.693243,-395.734281,9
35023,N#CC1C2OCC12C#N,2.3941,68.75,-0.2904,-0.0261,0.2643,0.089514,27.179,-415.580303,-415.5728,-415.571856,-415.612654,9
35024,N#CC1N2CCC12C#N,2.387,72.13,-0.2852,-0.0335,0.2518,0.101797,27.995,-395.701773,-395.694158,-395.693214,-395.734077,9
35025,C#CC1C2CCC1C=C2,0.5447,84.63,-0.2398,0.0117,0.2515,0.161505,30.493,-348.732281,-348.724965,-348.724021,-348.763589,9
35026,C#CC1C2COC1C=C2,1.5482,77.91,-0.2402,-0.0022,0.238,0.1373,28.994,-384.648678,-384.641597,-384.640653,-384.679855,9
35027,N#CC1C2CCC1C=C2,3.9446,79.01,-0.2564,-0.0055,0.2509,0.151279,28.393,-364.840824,-364.833859,-364.832915,-364.871986,9
35028,N#CC1C2COC1C=C2,4.4879,72.34,-0.2604,-0.02,0.2404,0.127016,26.928,-400.756045,-400.749311,-400.748367,-400.787069,9
35029,C#CC1C2CCC1CC2,0.6936,86.71,-0.2515,0.0554,0.3069,0.185525,31.884,-349.949623,-349.941869,-349.940925,-349.9815,9
35030,C#CC1C2CCC1OC2,1.2207,79.79,-0.2392,0.0479,0.2871,0.161383,30.376,-385.869584,-385.862099,-385.861154,-385.901242,9
35031,C#CC1C2COC1CO2,0.8177,73.16,-0.2476,0.0429,0.2905,0.137218,28.852,-421.786439,-421.779211,-421.778267,-421.817919,9
35032,C#CC1C2COC1OC2,2.2721,72.75,-0.2522,0.0427,0.2949,0.137539,28.633,-421.794609,-421.787432,-421.786488,-421.826074,9
35033,N#CC1C2CCC1CC2,4.1459,81.25,-0.2993,0.0374,0.3367,0.175356,29.749,-366.058806,-366.051412,-366.050468,-366.090537,9
35034,N#CC1C2CCC1OC2,3.0628,74.5,-0.2599,0.0282,0.2881,0.151135,28.283,-401.977478,-401.970343,-401.969399,-402.008989,9
35035,N#CC1C2CCN1CC2,4.4366,77.64,-0.2461,0.0232,0.2692,0.163821,28.815,-382.086355,-382.0792,-382.078256,-382.11781,9
35036,N#CC1C2CNC1CN2,4.7032,75.2,-0.2314,0.0352,0.2667,0.152495,28.593,-398.132871,-398.125694,-398.124749,-398.164392,9
35037,N#CC1C2COC1CN2,4.3356,71.75,-0.2468,0.0283,0.2751,0.139717,27.698,-418.013496,-418.006469,-418.005525,-418.044926,9
35038,N#CC1C2COC1CO2,3.2644,67.96,-0.2669,0.0218,0.2887,0.126919,26.794,-437.893174,-437.886295,-437.88535,-437.924496,9
35039,N#CC1C2COC1OC2,3.908,67.56,-0.2729,0.0216,0.2945,0.127256,26.57,-437.901385,-437.894558,-437.893614,-437.932692,9
35040,C#CC1C2C=CCCN12,1.2102,83.36,-0.2171,0.0083,0.2254,0.14846,30.981,-364.756528,-364.748679,-364.747735,-364.78877,9
35041,C#CC1C2CCC=CC12,0.877,86.46,-0.2266,0.0167,0.2434,0.160467,31.825,-348.723618,-348.715613,-348.714668,-348.756068,9
35042,C#CC1C2CCN=CN12,2.248,78.35,-0.2331,-0.0059,0.2272,0.137,30.0,-380.812513,-380.804745,-380.803801,-380.844697,9
35043,C#CC1C2COC=NC12,2.2444,74.55,-0.2363,0.0137,0.2499,0.12525,29.055,-400.707687,-400.700016,-400.699072,-400.740138,9
35044,C#CC1C2OCC=CC12,1.7155,79.73,-0.2284,0.0064,0.2349,0.135954,30.429,-384.63676,-384.62892,-384.627975,-384.669155,9
35045,N#CC1C2C=CCCN12,3.1801,77.92,-0.2399,-0.0076,0.2324,0.138217,28.875,-380.863237,-380.855742,-380.854798,-380.895343,9
35046,N#CC1C2CCC=CC12,4.1864,81.0,-0.2475,0.0022,0.2497,0.150408,29.601,-364.832173,-364.824575,-364.823631,-364.864382,9
35047,N#CC1C2CCN=CN12,3.8104,72.99,-0.2513,-0.0238,0.2275,0.126687,27.934,-396.917043,-396.909644,-396.9087,-396.949018,9
35048,N#CC1C2COC=NC12,4.7508,69.32,-0.2554,-0.0046,0.2508,0.115009,26.927,-416.814286,-416.806984,-416.80604,-416.846544,9
35049,N#CC1C2NCC=CC12,4.6107,76.86,-0.2227,-0.0022,0.2205,0.139076,29.113,-380.866939,-380.85948,-380.858536,-380.898808,9
35050,N#CC1C2OCC=CC12,4.7518,74.37,-0.2552,-0.0084,0.2467,0.125807,28.248,-400.745217,-400.737763,-400.736819,-400.777425,9
35051,C#CC1C2CCCCC12,0.781,87.45,-0.237,0.0457,0.2827,0.184592,33.209,-349.930347,-349.922097,-349.921152,-349.962843,9
35052,C#CC1C2CCCCN12,1.1759,84.4,-0.218,0.0333,0.2513,0.172561,32.435,-365.963104,-365.954975,-365.954031,-365.995483,9
35053,C#CC1C2CCCOC12,1.4883,80.67,-0.2207,0.0432,0.2639,0.160413,31.777,-385.844131,-385.836096,-385.835152,-385.876527,9
35054,C#CC1C2CCOCC12,1.7866,80.77,-0.2348,0.0475,0.2823,0.160543,31.538,-385.847085,-385.839083,-385.838139,-385.879476,9
35055,C#CC1C2COCCN12,0.536,77.65,-0.2235,0.0308,0.2543,0.148432,30.74,-401.878806,-401.870914,-401.86997,-401.911118,9
35056,C#CC1C2COCOC12,2.2418,73.77,-0.2356,0.0468,0.2823,0.136487,29.917,-421.768267,-421.760517,-421.759572,-421.800555,9
35057,C#CC1C2OCCOC12,1.2055,74.19,-0.2225,0.0444,0.2669,0.135976,30.338,-421.757118,-421.749275,-421.748331,-421.789451,9
35058,N#CC1C2CCCCC12,4.0712,81.89,-0.2769,0.0278,0.3047,0.174456,31.024,-366.039408,-366.031522,-366.030578,-366.07178,9
35059,N#CC1C2CCCCN12,3.0566,78.85,-0.2412,0.0124,0.2536,0.162216,30.383,-382.070244,-382.06245,-382.061505,-382.102507,9
35060,N#CC1C2CCCOC12,4.1175,75.18,-0.2456,0.0246,0.2702,0.150267,29.607,-401.952697,-401.945038,-401.944094,-401.984936,9
35061,N#CC1C2CCOCC12,5.1291,75.43,-0.2597,0.0288,0.2886,0.15037,29.377,-401.95532,-401.947688,-401.946744,-401.987566,9
35062,N#CC1C2COCCN12,3.8474,72.34,-0.2457,0.0097,0.2553,0.138177,28.648,-417.984942,-417.977409,-417.976465,-418.0171,9
35063,N#CC1C2COCOC12,5.4975,68.59,-0.2682,0.0272,0.2954,0.126279,27.775,-437.875916,-437.868554,-437.86761,-437.907997,9
35064,N#CC1C2NCCNC12,5.8239,76.04,-0.2223,0.0321,0.2545,0.151018,30.558,-398.110043,-398.102177,-398.101233,-398.142412,9
35065,N#CC1C2NCCOC12,5.0971,72.58,-0.2314,0.0305,0.262,0.138278,29.473,-417.988538,-417.980827,-417.979883,-418.020878,9
35066,N#CC1C2OCCOC12,4.3686,68.83,-0.2492,0.025,0.2742,0.125783,28.178,-437.865438,-437.857979,-437.857035,-437.897589,9
35067,C#CC1C=C2CC3C1C23,1.0263,85.17,-0.2155,-0.0392,0.1763,0.135702,29.318,-347.412093,-347.404932,-347.403988,-347.443523,9
35068,C#CC1C=C2CC3C2N13,1.0808,81.05,-0.2179,-0.0535,0.1643,0.123615,28.67,-363.441513,-363.434436,-363.433492,-363.472864,9
35069,C#CC1C=C2CN3C1C23,0.4364,81.7,-0.2181,-0.0464,0.1717,0.123949,28.6,-363.445248,-363.438158,-363.437214,-363.476651,9
35070,C#CC1N=C2CC3C1N23,2.2908,76.29,-0.2453,-0.0534,0.1919,0.112539,27.409,-379.524281,-379.51741,-379.516465,-379.555523,9
35071,C#CC1N=C2NC3C1C23,3.8376,77.53,-0.2326,-0.0627,0.1699,0.111577,28.192,-379.483634,-379.476645,-379.475701,-379.51493,9
35072,C#CC1N=C2OC3C1C23,3.7365,73.28,-0.2254,-0.0685,0.157,0.098501,27.863,-399.361369,-399.354358,-399.353414,-399.392749,9
35073,N#CC1C=C2CC3C1C23,3.9854,79.46,-0.2337,-0.0567,0.177,0.125527,27.178,-363.520065,-363.513289,-363.512345,-363.551285,9
35074,N#CC1C=C2CC3C2N13,3.9579,75.4,-0.2367,-0.0718,0.1649,0.113288,26.631,-379.547531,-379.540811,-379.539867,-379.578703,9
35075,N#CC1C=C2CN3C1C23,3.5981,76.15,-0.2359,-0.0641,0.1718,0.113723,26.493,-379.551918,-379.545207,-379.544262,-379.583115,9
35076,N#CC1N=C2CC3C1N23,4.0216,70.67,-0.2666,-0.0725,0.1941,0.102236,25.336,-395.629927,-395.623425,-395.622481,-395.660969,9
35077,N#CC1N=C2NC3C1C23,6.6629,71.61,-0.2534,-0.0818,0.1716,0.10129,26.101,-395.589652,-395.583036,-395.582092,-395.620744,9
35078,C#CC1C=CC2CC1C2,0.7268,85.57,-0.2389,0.0117,0.2507,0.16104,30.78,-348.714726,-348.707247,-348.706303,-348.746384,9
35079,C#CC1C=CC2CC1O2,1.9633,78.28,-0.2407,-0.0041,0.2366,0.136729,29.415,-384.633528,-384.626223,-384.625278,-384.665137,9
35080,C#CC1C=CC2CN1C2,1.5352,82.04,-0.2158,0.0057,0.2215,0.149089,30.025,-364.73902,-364.731685,-364.730741,-364.770518,9
35081,N#CC1C=CC2CC1C2,4.202,80.04,-0.2577,-0.0065,0.2511,0.150886,28.642,-364.823434,-364.81633,-364.815386,-364.854909,9
35082,N#CC1C=CC2CC1N2,5.2836,76.65,-0.241,-0.0115,0.2295,0.139374,27.976,-380.856425,-380.849431,-380.848487,-380.887821,9
35083,N#CC1C=CC2CC1O2,5.224,72.8,-0.2599,-0.0228,0.2371,0.126541,27.284,-400.741178,-400.734252,-400.733308,-400.772595,9
35084,N#CC1C=CC2CN1C2,4.7555,76.5,-0.2351,-0.013,0.2221,0.13888,27.924,-380.84651,-380.839542,-380.838598,-380.877831,9
35085,C#CC1C=CC2CCC12,0.7103,85.95,-0.2405,0.0164,0.2569,0.160283,31.232,-348.720224,-348.712383,-348.711439,-348.752534,9
35086,C#CC1C=CC2CCN12,1.2861,82.38,-0.2173,0.011,0.2283,0.148543,30.325,-364.754388,-364.746708,-364.745764,-364.786494,9
35087,C#CC1C=CC2COC12,2.1129,79.07,-0.2435,0.0083,0.2518,0.136462,29.451,-384.640365,-384.632774,-384.63183,-384.672578,9
35088,C#CC1C=CC2OCC12,1.6661,78.01,-0.2446,0.0015,0.2461,0.13659,29.458,-384.640587,-384.633007,-384.632062,-384.672805,9
35089,C#CC1N=CN2CCC12,2.6523,78.23,-0.2297,0.0083,0.238,0.137574,29.139,-380.819821,-380.812268,-380.811324,-380.852063,9
35090,N#CC1C=CC2CCC12,4.1681,80.47,-0.2608,-0.0014,0.2594,0.150129,29.085,-364.829267,-364.821794,-364.82085,-364.861431,9
35091,N#CC1C=CC2CCN12,4.0763,76.96,-0.2364,-0.0073,0.229,0.13828,28.251,-380.861892,-380.854555,-380.853611,-380.893883,9
35092,N#CC1C=CC2COC12,5.5319,73.67,-0.2657,-0.0099,0.2558,0.126331,27.302,-400.748549,-400.741351,-400.740407,-400.780536,9
35093,N#CC1C=CC2OCC12,3.7029,72.72,-0.2593,-0.0168,0.2425,0.126389,27.335,-400.74821,-400.741002,-400.740058,-400.780241,9
35094,N#CC1N=CN2CCC12,4.6077,72.95,-0.2466,-0.0107,0.2358,0.127318,27.061,-396.927013,-396.919807,-396.918863,-396.959125,9
35095,C#CC1C=CC=CC=C1,0.6832,87.32,-0.221,-0.039,0.1821,0.136787,30.827,-347.530888,-347.523046,-347.522102,-347.563041,9
35096,N#CC1C=CC=CC=C1,4.0041,82.06,-0.238,-0.0544,0.1837,0.126556,28.705,-363.640152,-363.632696,-363.631752,-363.672073,9
35097,C#CC1C=CCC11CC1,0.6859,86.06,-0.2427,0.0194,0.2621,0.158889,32.744,-348.716415,-348.708093,-348.707149,-348.749593,9
35098,C#CC1C=CCC11CN1,1.0929,82.46,-0.2401,0.0141,0.2542,0.147825,31.757,-364.758296,-364.750146,-364.749202,-364.791444,9
35099,C#CC1C=CCC11CO1,1.4828,78.74,-0.2494,0.0117,0.2611,0.134866,31.141,-384.642187,-384.634083,-384.633139,-384.675318,9
35100,C#CC1N=CNC11CC1,2.9766,78.66,-0.2201,0.0207,0.2408,0.136113,31.288,-380.823764,-380.815725,-380.81478,-380.856463,9
35101,C#CC1N=COC11CC1,1.8282,74.52,-0.247,0.0121,0.2591,0.123668,30.069,-400.705205,-400.697316,-400.696372,-400.738093,9
35102,N#CC1C=CCC11CC1,4.1266,80.67,-0.2629,0.0008,0.2637,0.148759,30.561,-364.82537,-364.817394,-364.81645,-364.858648,9
35103,N#CC1C=CCC11CN1,2.8363,77.31,-0.2588,-0.0036,0.2552,0.13754,29.65,-380.866486,-380.858673,-380.857728,-380.899644,9
35104,N#CC1C=CCC11CO1,3.2097,73.57,-0.273,-0.0069,0.2661,0.124628,29.013,-400.750284,-400.742556,-400.741612,-400.783206,9
35105,N#CC1N=CNC11CC1,5.449,73.44,-0.2366,0.0023,0.2389,0.12583,29.234,-396.93141,-396.923701,-396.922757,-396.964033,9
35106,N#CC1N=COC11CC1,4.2393,69.4,-0.2658,-0.0076,0.2582,0.113417,27.962,-416.811566,-416.804052,-416.803108,-416.844182,9
35107,C#CC1C=CCC2CC12,0.9226,86.13,-0.2448,0.02,0.2648,0.160264,31.898,-348.721104,-348.713084,-348.71214,-348.753622,9
35108,C#CC1C=CCC2CN12,1.6434,82.7,-0.2276,0.0127,0.2403,0.148152,31.115,-364.752997,-364.745083,-364.744139,-364.785471,9
35109,C#CC1C=CCC2NC12,1.9321,82.97,-0.2388,0.0231,0.2619,0.148955,31.012,-364.763053,-364.755196,-364.754252,-364.795414,9
35110,C#CC1C=CCC2OC12,2.0872,79.25,-0.2516,0.0146,0.2662,0.13608,30.255,-384.647197,-384.63941,-384.638465,-384.679607,9
35111,C#CC1N=COC2CC12,2.1994,74.22,-0.255,0.016,0.271,0.124868,29.241,-400.700617,-400.693044,-400.692099,-400.732941,9
35112,N#CC1C=CCC2CC12,4.4244,80.68,-0.2627,0.0025,0.2652,0.15009,29.768,-364.830129,-364.822485,-364.821541,-364.862459,9
35113,N#CC1C=CCC2CN12,4.7781,77.29,-0.2466,-0.0053,0.2413,0.13789,29.048,-380.860563,-380.853008,-380.852064,-380.892873,9
35114,N#CC1C=CCC2NC12,5.094,77.52,-0.2551,0.0052,0.2603,0.13876,28.887,-380.871926,-380.864443,-380.863499,-380.904117,9
35115,N#CC1C=CCC2OC12,5.362,73.84,-0.2709,-0.0039,0.267,0.125847,28.158,-400.75469,-400.747273,-400.746329,-400.786925,9
35116,N#CC1C=CCN2CC12,3.5668,77.47,-0.2434,-0.0057,0.2377,0.13811,28.954,-380.861818,-380.854275,-380.85333,-380.894138,9
35117,N#CC1N=COC2CC12,4.6878,69.01,-0.2743,-0.0032,0.2711,0.11462,27.144,-416.80812,-416.800915,-416.799971,-416.840255,9
35118,C#CC1C=CCCC=C1,0.8044,89.16,-0.2435,0.0099,0.2534,0.159897,32.797,-348.721719,-348.713184,-348.712239,-348.755472,9
35119,C#CC1C=CCOC=N1,2.1323,75.65,-0.2456,-0.0168,0.2288,0.124654,30.174,-400.699999,-400.691998,-400.691054,-400.732678,9
35120,N#CC1C=CCCC=C1,4.0909,82.18,-0.2591,-0.0064,0.2527,0.149698,30.686,-364.830711,-364.822616,-364.821672,-364.86386,9
35121,N#CC1C=CCNC=N1,4.9641,74.08,-0.2359,-0.0189,0.217,0.1268,29.633,-396.93414,-396.926105,-396.925161,-396.966902,9
35122,N#CC1C=CCOC=N1,3.8729,70.38,-0.2651,-0.0358,0.2294,0.114392,28.065,-416.807283,-416.79965,-416.798706,-416.83979,9
35123,C#CC1CC(C1)C1CC1,0.8569,90.47,-0.2527,0.0516,0.3043,0.181939,34.823,-349.89775,-349.888639,-349.887695,-349.932113,9
35124,C#CC1CC(C1)C1CO1,1.4298,81.77,-0.256,0.0514,0.3074,0.158358,32.801,-385.820882,-385.812167,-385.811223,-385.8548,9
35125,C#CC1CC(C1)N1CC1,0.9961,86.64,-0.2333,0.0525,0.2858,0.170107,33.785,-365.93373,-365.924845,-365.923901,-365.967864,9
35126,C#CC1CC(O1)C1CC1,1.794,83.22,-0.2505,0.0261,0.2766,0.158156,33.04,-385.821108,-385.812264,-385.81132,-385.855557,9
35127,C#CC1CC(O1)C1CN1,1.8504,78.47,-0.2442,0.0148,0.259,0.147246,31.822,-401.862007,-401.853397,-401.852453,-401.896144,9
35128,C#CC1CC(O1)C1CO1,1.6484,75.03,-0.2546,0.0182,0.2729,0.134426,31.042,-421.743396,-421.734958,-421.734014,-421.777204,9
35129,N#CC1CC(C1)C1CC1,4.2741,84.29,-0.2816,0.0343,0.3159,0.171836,32.603,-366.007078,-365.998386,-365.997442,-366.041241,9
35130,N#CC1CC(C1)C1CO1,3.3988,76.34,-0.2799,0.0314,0.3114,0.148123,30.667,-401.92961,-401.921252,-401.920307,-401.963417,9
35131,N#CC1CC(C1)N1CC1,3.727,81.37,-0.2462,0.0334,0.2796,0.160007,31.598,-382.042606,-382.034112,-382.033168,-382.076542,9
35132,N#CC1CC(N1)C1CC1,3.3963,81.15,-0.2515,0.0181,0.2696,0.160558,31.898,-382.047948,-382.039397,-382.038452,-382.081897,9
35133,N#CC1CC(N1)C1CN1,1.4546,76.75,-0.2488,0.0074,0.2562,0.149788,30.607,-398.088914,-398.080626,-398.079682,-398.122493,9
35134,N#CC1CC(N1)C1CO1,2.7153,73.33,-0.2576,0.0109,0.2686,0.136847,29.91,-417.968455,-417.960229,-417.959285,-418.002164,9
35135,N#CC1CC(O1)C1CC1,4.6494,77.8,-0.2748,0.0047,0.2795,0.147867,30.999,-401.927298,-401.918815,-401.917871,-401.961502,9
35136,N#CC1CC(O1)C1CN1,2.6361,73.03,-0.2566,-0.007,0.2496,0.136908,29.808,-417.966891,-417.958638,-417.957694,-418.000747,9
35137,N#CC1CC(O1)C1CO1,4.198,69.49,-0.2759,-0.0042,0.2718,0.124101,29.016,-437.848688,-437.840597,-437.839653,-437.882349,9
35138,N#CC1CN(C1)C1CC1,4.5046,82.03,-0.2336,0.0302,0.2638,0.159917,31.641,-382.042926,-382.034373,-382.033429,-382.07692,9
35139,C#CC1CC(C=C1)C#C,0.2969,86.38,-0.2499,0.0066,0.2565,0.134662,32.885,-347.493907,-347.485275,-347.484331,-347.527448,9
35140,C#CC1CC(C=C1)C#N,3.6065,80.85,-0.2685,-0.0118,0.2568,0.124514,30.712,-363.602068,-363.59382,-363.592876,-363.635411,9
35141,C#CC1NC(C=C1)C#N,2.9556,77.64,-0.2526,-0.0157,0.2369,0.112691,30.331,-379.636931,-379.628726,-379.627782,-379.670205,9
35142,C#CC1OC(C=C1)C#C,1.7755,79.74,-0.2589,-0.003,0.2559,0.110087,31.409,-383.408688,-383.400227,-383.399283,-383.442425,9
35143,C#CC1OC(C=C1)C#N,4.4069,74.16,-0.2796,-0.0227,0.2569,0.099794,29.338,-399.5145,-399.506409,-399.505465,-399.547967,9
35144,N#CC1CC(C=C1)C#N,2.1453,75.28,-0.2944,-0.0298,0.2646,0.114238,28.626,-379.70859,-379.700695,-379.699751,-379.741824,9
35145,N#CC1NC(C=C1)C#N,2.0303,72.05,-0.2732,-0.0343,0.2389,0.102353,28.324,-395.742824,-395.734954,-395.73401,-395.775965,9
35146,N#CC1OC(C=C1)C#N,3.2597,68.65,-0.3025,-0.0428,0.2597,0.089445,27.323,-415.618315,-415.610578,-415.609634,-415.651547,9
35147,C#CC1(CC1C#N)C#C,3.7199,80.38,-0.2609,-0.0122,0.2487,0.09796,32.646,-362.338476,-362.329631,-362.328686,-362.371943,9
35148,C#CC1(CC1C#N)C#N,2.5123,74.62,-0.2873,-0.0325,0.2548,0.087673,30.505,-378.441691,-378.433207,-378.432263,-378.475,9
35149,C#CC1(NC1C#N)C#C,4.439,77.25,-0.2685,-0.025,0.2435,0.086398,31.746,-378.372802,-378.364105,-378.363161,-378.406201,9
35150,C#CC1(NC1C#N)C#N,1.2752,71.63,-0.2952,-0.0466,0.2486,0.075989,29.681,-394.473927,-394.465577,-394.464632,-394.507177,9
35151,C#CC1(OC1C#N)C#C,3.5967,73.48,-0.2844,-0.0399,0.2444,0.073451,31.011,-398.250545,-398.24193,-398.240986,-398.283923,9
35152,C#CC1(OC1C#N)C#N,1.0194,67.83,-0.3098,-0.0629,0.2468,0.063056,28.968,-414.350003,-414.34173,-414.340785,-414.383232,9
35153,C#CC1CC1(C#C)C#C,0.6847,86.28,-0.2386,0.0067,0.2452,0.108155,34.88,-346.232969,-346.223732,-346.222788,-346.266607,9
35154,C#CC1CC1(C#C)C#N,3.9051,80.35,-0.2633,-0.0127,0.2506,0.097978,32.628,-362.338374,-362.329524,-362.32858,-362.371847,9
35155,C#CC1CC1(C#N)C#N,4.6081,75.25,-0.2868,-0.0331,0.2537,0.087669,30.506,-378.440577,-378.432089,-378.431145,-378.473883,9
35156,C#CC1NC1(C#C)C#C,1.4107,83.09,-0.2449,-0.0053,0.2396,0.096742,33.86,-362.268851,-362.259794,-362.258849,-362.302401,9
35157,C#CC1NC1(C#C)C#N,2.8017,77.33,-0.2695,-0.0261,0.2434,0.086424,31.695,-378.372319,-378.363628,-378.362684,-378.405719,9
35158,C#CC1NC1(C#N)C#N,4.1728,72.27,-0.2932,-0.0478,0.2454,0.07601,29.66,-394.47278,-394.464431,-394.463487,-394.506018,9
35159,C#CC1OC1(C#C)C#C,1.7309,79.1,-0.2585,-0.0195,0.239,0.083835,33.081,-382.148461,-382.139495,-382.138551,-382.181994,9
35160,C#CC1OC1(C#C)C#N,4.1069,73.35,-0.2822,-0.0414,0.2408,0.073518,30.953,-398.2505,-398.24189,-398.240946,-398.283888,9
35161,C#CC1OC1(C#N)C#N,4.1009,68.42,-0.3067,-0.0647,0.242,0.063047,28.968,-414.348862,-414.340583,-414.339639,-414.382092,9
35162,N#CC1CC1(C#N)C#N,4.5266,69.58,-0.328,-0.054,0.2741,0.077238,28.518,-394.540386,-394.532237,-394.531293,-394.573527,9
35163,N#CC1NC1(C#N)C#N,4.3495,66.56,-0.3303,-0.0694,0.2609,0.065466,27.769,-410.570809,-410.562779,-410.561835,-410.60389,9
35164,N#CC1OC1(C#N)C#N,2.7749,62.9,-0.3517,-0.0875,0.2641,0.052479,27.102,-430.444462,-430.436498,-430.435554,-430.477527,9
35165,C#CC1CC11C2CC1C2,0.9763,87.35,-0.2362,0.0515,0.2876,0.159116,31.694,-348.649764,-348.641912,-348.640967,-348.681982,9
35166,C#CC1CC11C2CC1O2,1.26,79.67,-0.2327,0.0431,0.2757,0.134396,30.692,-384.557956,-384.550178,-384.549234,-384.590238,9
35167,C#CC1CC11C2CN1C2,1.4324,83.69,-0.2385,0.0459,0.2844,0.147388,30.917,-364.675838,-364.668106,-364.667162,-364.707961,9
35168,C#CC1NC11C2CC1C2,1.818,83.78,-0.2393,0.0349,0.2742,0.147784,30.809,-364.690913,-364.683232,-364.682288,-364.723008,9
35169,C#CC1NC11C2CC1O2,2.4504,76.32,-0.2385,0.0272,0.2657,0.122988,29.811,-400.597752,-400.590155,-400.589211,-400.629887,9
35170,C#CC1OC11C2CC1C2,1.8115,79.8,-0.2555,0.0174,0.2729,0.135144,30.033,-384.575687,-384.568104,-384.56716,-384.607744,9
35171,C#CC1OC11C2CC1O2,3.051,72.43,-0.2469,0.0078,0.2547,0.110325,29.019,-420.480776,-420.473284,-420.47234,-420.512856,9
35172,N#CC1CC11C2CC1C2,4.3892,81.84,-0.2783,0.0321,0.3103,0.14902,29.449,-364.758525,-364.751077,-364.750132,-364.790548,9
35173,N#CC1CC11C2CC1O2,3.2621,74.38,-0.2527,0.0229,0.2757,0.12424,28.481,-400.665579,-400.658201,-400.657257,-400.697651,9
35174,N#CC1CC11C2CN1C2,3.441,78.25,-0.2533,0.026,0.2793,0.137233,28.71,-380.78377,-380.776435,-380.77549,-380.815696,9
35175,N#CC1NC11C2CC1C2,5.0509,78.3,-0.2676,0.0141,0.2818,0.137571,28.666,-380.797809,-380.79051,-380.789566,-380.829714,9
35176,N#CC1NC11C2CC1N2,4.3211,75.06,-0.2515,0.007,0.2586,0.126042,28.042,-396.829475,-396.822234,-396.82129,-396.8614,9
35177,N#CC1NC11C2CC1O2,4.2794,71.04,-0.2585,0.0056,0.2641,0.112706,27.704,-416.703513,-416.69629,-416.695346,-416.735454,9
35178,N#CC1OC11C2CC1C2,4.155,74.4,-0.2873,-0.0051,0.2822,0.12487,27.937,-400.680259,-400.673047,-400.672103,-400.712129,9
35179,N#CC1OC11C2CC1N2,3.1929,71.37,-0.2594,-0.0123,0.247,0.113316,27.308,-416.711611,-416.704461,-416.703517,-416.74349,9
35180,N#CC1OC11C2CC1O2,3.6711,67.24,-0.2655,-0.0156,0.2499,0.09998,26.946,-436.58403,-436.576905,-436.57596,-436.615914,9
35181,C#CC1CC11CC2CC12,1.1956,86.67,-0.2283,0.0519,0.2803,0.158568,32.632,-348.676116,-348.667926,-348.666982,-348.708734,9
35182,C#CC1CC11CC2NC12,2.4492,83.4,-0.2226,0.0523,0.2749,0.147081,31.876,-364.711997,-364.703937,-364.702993,-364.744535,9
35183,C#CC1CC11CC2OC12,2.1576,79.2,-0.2383,0.0467,0.285,0.134318,31.106,-384.595559,-384.587596,-384.586651,-384.628077,9
35184,C#CC1CC11CN2CC12,1.1431,82.78,-0.2255,0.0432,0.2686,0.146999,31.651,-364.712175,-364.704127,-364.703183,-364.744743,9
35185,C#CC1CC11OC2CC12,2.2636,79.8,-0.2296,0.0486,0.2781,0.134109,31.271,-384.589086,-384.581145,-384.580201,-384.621499,9
35186,C#CC1NC11CC2CC12,2.0049,83.28,-0.2301,0.038,0.2681,0.147201,31.732,-364.716243,-364.708226,-364.707282,-364.748758,9
35187,C#CC1NC11CC2NC12,2.7138,79.98,-0.2299,0.0383,0.2682,0.13563,31.02,-380.751525,-380.743623,-380.742679,-380.783977,9
35188,C#CC1NC11CC2OC12,1.5426,75.82,-0.2442,0.0322,0.2764,0.122855,30.248,-400.6345,-400.626697,-400.625752,-400.66693,9
35189,C#CC1NC11CN2CC12,2.0966,79.53,-0.2271,0.0292,0.2563,0.135589,30.77,-380.751583,-380.743709,-380.742765,-380.784026,9
35190,C#CC1OC11CC2CC12,1.8704,79.4,-0.2477,0.0216,0.2693,0.134414,30.994,-384.600208,-384.592288,-384.591344,-384.632667,9
35191,C#CC1OC11CC2NC12,1.8671,75.98,-0.2364,0.0212,0.2576,0.12287,30.284,-400.635405,-400.627596,-400.626652,-400.667814,9
35192,C#CC1OC11CC2OC12,0.751,71.83,-0.2556,0.0146,0.2701,0.110086,29.51,-420.517653,-420.509938,-420.508994,-420.55005,9
35193,C#CC1OC11CN2CC12,2.257,75.69,-0.2393,0.0127,0.252,0.122783,30.036,-400.634887,-400.627108,-400.626164,-400.667279,9
35194,N#CC1CC11CC2CC12,4.5895,81.18,-0.2587,0.0326,0.2913,0.148466,30.388,-364.784845,-364.777053,-364.776109,-364.817292,9
35195,N#CC1CC11CC2CN12,3.2577,77.41,-0.2534,0.0272,0.2805,0.136738,29.536,-380.823547,-380.81591,-380.814966,-380.855799,9
35196,N#CC1CC11CC2NC12,5.7676,77.89,-0.2411,0.033,0.274,0.136958,29.645,-380.820533,-380.812868,-380.811923,-380.852901,9
35197,N#CC1CC11CC2OC12,4.8979,73.75,-0.2671,0.0266,0.2937,0.124169,28.891,-400.703334,-400.695761,-400.694816,-400.735681,9
35198,N#CC1CC11CN2CC12,3.6549,77.43,-0.2452,0.0233,0.2686,0.136846,29.447,-380.81984,-380.812184,-380.81124,-380.852227,9
35199,N#CC1CC11OC2CC12,5.7351,74.37,-0.2509,0.0288,0.2797,0.123941,29.062,-400.696941,-400.6894,-400.688456,-400.72915,9
35200,N#CC1NC11CC2CC12,5.2848,77.85,-0.256,0.0173,0.2733,0.136963,29.599,-380.823281,-380.81564,-380.814696,-380.855616,9
35201,N#CC1NC11CC2NC12,6.2546,74.5,-0.2487,0.0175,0.2662,0.125369,28.898,-396.858283,-396.850754,-396.84981,-396.890562,9
35202,N#CC1NC11CC2OC12,5.0379,70.41,-0.2716,0.0109,0.2824,0.112571,28.142,-416.740467,-416.733031,-416.732087,-416.772723,9
35203,N#CC1NC11CN2CC12,4.4386,74.23,-0.247,0.008,0.255,0.125306,28.669,-396.857546,-396.850044,-396.8491,-396.889797,9
35204,N#CC1OC11CC2CC12,4.3997,74.09,-0.2748,-0.001,0.2738,0.124119,28.9,-400.705077,-400.697524,-400.69658,-400.73736,9
35205,N#CC1OC11CC2NC12,5.1668,70.65,-0.2533,-0.0016,0.2516,0.11255,28.198,-416.739944,-416.732499,-416.731555,-416.772179,9
35206,N#CC1OC11CC2OC12,3.749,66.55,-0.2774,-0.0089,0.2685,0.09974,27.441,-436.621359,-436.614005,-436.613061,-436.653582,9
35207,N#CC1OC11CN2CC12,3.4766,70.53,-0.2579,-0.0106,0.2473,0.11242,27.984,-416.738604,-416.731179,-416.730235,-416.770835,9
35208,C#CC1CC11CC=CC1,0.7988,87.42,-0.2351,0.0283,0.2635,0.159044,32.593,-348.722142,-348.713816,-348.712871,-348.75536,9
35209,C#CC1CC11CN=CO1,1.4895,75.82,-0.2387,0.0151,0.2538,0.12393,29.932,-400.71194,-400.704059,-400.703115,-400.744626,9
35210,C#CC1NC11CC=CC1,1.6888,83.8,-0.2379,0.0239,0.2618,0.14755,31.754,-364.762639,-364.754418,-364.753474,-364.796104,9
35211,C#CC1OC11CC=CC1,1.7395,79.9,-0.2467,0.0194,0.2661,0.134635,31.114,-384.647114,-384.638974,-384.63803,-384.680343,9
35212,N#CC1CC11CC=CC1,4.2392,81.7,-0.2498,0.0167,0.2665,0.148918,30.391,-364.830466,-364.822529,-364.821584,-364.863488,9
35213,N#CC1CC11CN=CO1,3.8916,70.42,-0.2597,-0.0006,0.2591,0.113664,27.797,-416.818174,-416.810665,-416.809721,-416.850702,9
35214,N#CC1NC11CC=CC1,4.8683,78.2,-0.2543,0.0123,0.2666,0.137216,29.67,-380.869317,-380.861411,-380.860467,-380.903304,9
35215,N#CC1OC11CC=CC1,3.9837,74.47,-0.2602,-0.0034,0.2568,0.124288,29.073,-400.751725,-400.74393,-400.742986,-400.784811,9
35216,C#CC1CC11CCC=C1,0.7808,89.82,-0.2194,0.0164,0.2358,0.159148,32.757,-348.724224,-348.71582,-348.714876,-348.757443,9
35217,C#CC1CC11COC=N1,1.115,77.18,-0.2324,0.0085,0.2409,0.124243,29.847,-400.714802,-400.706936,-400.705992,-400.747444,9
35218,C#CC1CC11OCC=C1,2.0779,83.62,-0.2121,0.0049,0.217,0.134583,31.404,-384.640777,-384.632612,-384.631668,-384.673657,9
35219,C#CC1NC11CCC=C1,1.7352,86.59,-0.2246,0.0074,0.232,0.147721,31.848,-364.765483,-364.757176,-364.756232,-364.799096,9
35220,C#CC1OC11CCC=C1,2.0426,82.07,-0.2399,0.0005,0.2404,0.134943,31.124,-384.649295,-384.641113,-384.640169,-384.682543,9
35221,N#CC1CC11CCC=C1,4.2018,83.92,-0.2408,0.0006,0.2414,0.149054,30.523,-364.832617,-364.824629,-364.823685,-364.865548,9
35222,N#CC1CC11COC=N1,3.161,71.57,-0.2541,-0.0082,0.2459,0.114048,27.663,-416.821776,-416.814291,-416.813347,-416.854256,9
35223,N#CC1CC11OCC=C1,5.4635,77.75,-0.2349,-0.0106,0.2242,0.124481,29.178,-400.749181,-400.741431,-400.740487,-400.781814,9
35224,N#CC1NC11CCC=C1,4.9475,80.77,-0.2458,-0.0087,0.2371,0.13742,29.754,-380.872234,-380.864278,-380.863334,-380.905861,9
35225,N#CC1OC11CCC=C1,4.2596,76.45,-0.2618,-0.0174,0.2444,0.124634,29.054,-400.754148,-400.746328,-400.745384,-400.78721,9
35226,C#CC1CC11CCCC1,0.9525,89.49,-0.2368,0.048,0.2848,0.183028,34.167,-349.929621,-349.920893,-349.919949,-349.963624,9
35227,C#CC1CC11CCCO1,1.3082,82.64,-0.2246,0.0487,0.2733,0.158979,32.721,-385.85188,-385.84337,-385.842425,-385.885413,9
35228,C#CC1CC11CCOC1,0.9773,82.06,-0.2453,0.0418,0.2871,0.159119,32.493,-385.846826,-385.838275,-385.837331,-385.880946,9
35229,C#CC1CC11COCO1,0.6815,75.22,-0.2376,0.0396,0.2772,0.135066,30.997,-421.771845,-421.763571,-421.762627,-421.80521,9
35230,C#CC1NC11CCCC1,1.8909,85.83,-0.2386,0.0367,0.2753,0.171609,33.317,-365.970115,-365.961552,-365.960608,-366.003737,9
35231,C#CC1NC11CCOC1,1.1694,78.39,-0.2452,0.0284,0.2736,0.147653,31.644,-401.886332,-401.877958,-401.877014,-401.920065,9
35232,C#CC1OC11CCCC1,1.8708,82.02,-0.2548,0.0215,0.2764,0.158751,32.649,-385.855121,-385.846638,-385.845694,-385.888654,9
35233,C#CC1OC11CCOC1,2.122,74.56,-0.2529,0.0131,0.266,0.134864,30.958,-421.770382,-421.762128,-421.761184,-421.803708,9
35234,N#CC1CC11CCCC1,4.3699,83.79,-0.2781,0.0289,0.307,0.172983,31.927,-366.038254,-366.029922,-366.028978,-366.072109,9
35235,N#CC1CC11CCCO1,3.712,77.14,-0.2518,0.0295,0.2813,0.148815,30.532,-401.960286,-401.952145,-401.951201,-401.993743,9
35236,N#CC1CC11CCOC1,2.9632,76.49,-0.2642,0.0226,0.2868,0.149046,30.281,-401.954473,-401.946355,-401.94541,-401.988029,9
35237,N#CC1CC11COCO1,3.1561,69.86,-0.2667,0.0198,0.2865,0.124816,28.846,-437.878861,-437.870944,-437.869999,-437.912234,9
35238,N#CC1NC11CCCC1,5.0717,80.23,-0.2664,0.0157,0.2821,0.161347,31.222,-382.077162,-382.068959,-382.068015,-382.110634,9
35239,N#CC1NC11CCOC1,3.5155,72.97,-0.264,0.0071,0.271,0.137387,29.559,-417.992351,-417.98435,-417.983406,-418.025808,9
35240,N#CC1OC11CCCC1,4.2148,76.56,-0.2869,-0.0011,0.2858,0.148401,30.6,-401.960159,-401.952005,-401.95106,-401.99377,9
35241,N#CC1OC11CCOC1,2.641,69.28,-0.2697,-0.0102,0.2595,0.124532,28.909,-437.874275,-437.866378,-437.865433,-437.907433,9
35242,C#CC1CC1C1CCC1,0.7686,89.51,-0.239,0.0505,0.2895,0.182136,34.66,-349.899854,-349.89081,-349.889865,-349.934191,9
35243,C#CC1CC1C1CCO1,2.353,81.76,-0.2359,0.0524,0.2883,0.158278,32.84,-385.819908,-385.811049,-385.810104,-385.854364,9
35244,C#CC1CC1C1COC1,1.7629,81.68,-0.2433,0.0432,0.2865,0.158343,32.81,-385.817538,-385.808597,-385.807653,-385.852472,9
35245,C#CC1CN1C1CCC1,0.8085,86.51,-0.228,0.0345,0.2625,0.17009,33.785,-365.93426,-365.925377,-365.924433,-365.968397,9
35246,C#CC1CN1C1COC1,2.4343,78.76,-0.2384,0.0257,0.2641,0.146344,31.907,-401.850495,-401.841765,-401.84082,-401.884953,9
35247,C#CC1NC1C1CCC1,1.5707,86.1,-0.2427,0.0381,0.2808,0.170791,33.728,-365.938457,-365.929568,-365.928624,-365.972709,9
35248,C#CC1NC1C1CCO1,1.1104,77.02,-0.2397,0.0312,0.2708,0.147231,31.842,-401.856221,-401.847641,-401.846697,-401.890134,9
35249,C#CC1NC1C1COC1,1.9099,78.28,-0.2452,0.0304,0.2756,0.146981,31.865,-401.856024,-401.84722,-401.846276,-401.891102,9
35250,C#CC1OC1C1CCC1,1.7952,82.26,-0.2579,0.0217,0.2796,0.158016,32.952,-385.820876,-385.812081,-385.811137,-385.855068,9
35251,C#CC1OC1C1CCO1,1.887,74.61,-0.2469,0.0221,0.269,0.134202,31.073,-421.738777,-421.730234,-421.72929,-421.772736,9
35252,C#CC1OC1C1COC1,1.7204,74.5,-0.2512,0.0134,0.2646,0.134217,31.082,-421.737781,-421.729087,-421.728143,-421.772671,9
35253,N#CC1CC1C1CCC1,4.0994,84.16,-0.2802,0.0315,0.3118,0.171933,32.48,-366.008572,-365.999879,-365.998935,-366.042907,9
35254,N#CC1CC1C1CCO1,5.6602,76.48,-0.2593,0.0344,0.2937,0.148223,30.627,-401.928295,-401.91987,-401.918926,-401.962301,9
35255,N#CC1CC1C1COC1,3.8973,76.4,-0.2529,0.0236,0.2765,0.148128,30.641,-401.925199,-401.916619,-401.915675,-401.960042,9
35256,N#CC1CC1N1CCC1,4.3522,80.87,-0.2169,0.0289,0.2458,0.160195,31.59,-382.039298,-382.030781,-382.029837,-382.073329,9
35257,N#CC1CN1C1CCC1,3.06,81.21,-0.2543,0.0134,0.2677,0.159849,31.658,-382.040958,-382.032436,-382.031491,-382.07494,9
35258,N#CC1CN1C1COC1,3.1903,73.56,-0.2547,0.0037,0.2584,0.136032,29.822,-417.956001,-417.947624,-417.94668,-417.990297,9
35259,N#CC1NC1C1CCC1,4.6509,80.85,-0.2718,0.0171,0.289,0.160482,31.647,-382.045379,-382.03683,-382.035886,-382.07957,9
35260,N#CC1NC1C1CCO1,4.1585,71.67,-0.2513,0.0112,0.2625,0.137017,29.721,-417.963047,-417.954856,-417.953912,-417.99668,9
35261,N#CC1NC1C1COC1,4.0271,73.07,-0.2556,0.0088,0.2645,0.136613,29.81,-417.961938,-417.953463,-417.952519,-417.997062,9
35262,N#CC1OC1C1CCC1,3.7555,77.09,-0.2922,-0.0014,0.2908,0.147702,30.903,-401.925638,-401.917199,-401.916255,-401.959619,9
35263,N#CC1OC1C1CCO1,4.9836,69.43,-0.2636,-0.0007,0.2629,0.123963,28.996,-437.843891,-437.835742,-437.834798,-437.877548,9
35264,N#CC1OC1C1COC1,2.4916,69.38,-0.2621,-0.0103,0.2517,0.123831,29.064,-437.841488,-437.83314,-437.832196,-437.876217,9
35265,C#CC1CC1CC1CC1,0.919,89.08,-0.239,0.0511,0.2901,0.181369,35.676,-349.89601,-349.886582,-349.885638,-349.93112,9
35266,C#CC1CC1CC1CO1,1.171,82.82,-0.2441,0.0468,0.291,0.157501,33.875,-385.819611,-385.810452,-385.809508,-385.854465,9
35267,C#CC1CC1CN1CC1,0.7164,86.16,-0.2312,0.0492,0.2804,0.169734,34.554,-365.929616,-365.920418,-365.919474,-365.964284,9
35268,C#CC1CC1OC1CC1,1.769,82.5,-0.2397,0.0523,0.2919,0.156819,34.287,-385.809335,-385.800183,-385.799239,-385.84429,9
35269,C#CC1CN1CC1CC1,0.7821,86.3,-0.2285,0.0347,0.2632,0.169612,34.645,-365.928806,-365.919608,-365.918664,-365.963373,9
35270,C#CC1CN1CC1CN1,2.0305,82.66,-0.2361,0.0254,0.2615,0.158619,33.506,-381.968025,-381.958981,-381.958037,-382.002719,9
35271,C#CC1CN1CC1CO1,1.8894,78.87,-0.2373,0.0277,0.265,0.145655,32.865,-401.849967,-401.841003,-401.840059,-401.884543,9
35272,C#CC1NC1CC1CC1,1.6711,85.84,-0.2423,0.0376,0.28,0.170058,34.723,-365.935496,-365.92625,-365.925306,-365.970397,9
35273,C#CC1NC1CC1CO1,0.6517,79.41,-0.2485,0.0337,0.2823,0.146195,32.927,-401.859195,-401.850196,-401.849252,-401.894005,9
35274,C#CC1NC1CN1CC1,0.633,82.82,-0.2306,0.0346,0.2652,0.158461,33.601,-381.969404,-381.960376,-381.959431,-382.003986,9
35275,C#CC1OC1CC1CC1,1.6449,81.92,-0.2594,0.0208,0.2802,0.157249,33.938,-385.817882,-385.808729,-385.807785,-385.852766,9
35276,C#CC1OC1CC1CO1,2.2558,75.58,-0.2636,0.0164,0.2801,0.133315,32.168,-421.740767,-421.73186,-421.730916,-421.775536,9
35277,C#CC1OC1CN1CC1,1.5835,78.94,-0.2362,0.0177,0.2539,0.145602,32.839,-401.851101,-401.84218,-401.841236,-401.885548,9
35278,N#CC1CC1CC1CC1,4.2743,83.72,-0.2787,0.0319,0.3106,0.171234,33.467,-366.004692,-365.99565,-365.994706,-366.039612,9
35279,N#CC1CC1CC1CO1,2.8548,77.39,-0.2737,0.0273,0.301,0.147375,31.663,-401.927798,-401.919034,-401.91809,-401.962434,9
35280,N#CC1CC1CN1CC1,3.4158,80.89,-0.2427,0.03,0.2727,0.159574,32.362,-382.038065,-382.029248,-382.028304,-382.072558,9
35281,N#CC1CC1NC1CC1,3.9142,80.76,-0.2196,0.0252,0.2448,0.159476,33.231,-382.039943,-382.031009,-382.030065,-382.07464,9
35282,N#CC1CC1OC1CC1,4.2803,77.67,-0.2592,0.0295,0.2887,0.146775,32.057,-401.920847,-401.912151,-401.911207,-401.955148,9
35283,N#CC1CN1CC1CC1,3.2455,81.01,-0.2559,0.013,0.2689,0.159325,32.543,-382.035566,-382.026719,-382.025775,-382.070022,9
35284,N#CC1CN1CC1CN1,1.5887,78.32,-0.2511,0.0072,0.2583,0.148172,31.489,-398.074449,-398.065745,-398.064801,-398.108971,9
35285,N#CC1CN1CC1CO1,4.0483,73.6,-0.2656,0.0054,0.271,0.135342,30.786,-417.955552,-417.946937,-417.945993,-417.989981,9
35286,N#CC1NC1CC1CC1,4.7603,80.56,-0.2692,0.0164,0.2857,0.159816,32.608,-382.042306,-382.033431,-382.032486,-382.077012,9
35287,N#CC1NC1CC1CO1,3.0828,74.04,-0.2725,0.0124,0.2848,0.135907,30.841,-417.965535,-417.956896,-417.955952,-418.000151,9
35288,N#CC1NC1CN1CC1,3.6987,77.63,-0.2421,0.0134,0.2555,0.148163,31.514,-398.075971,-398.067297,-398.066353,-398.110409,9
35289,N#CC1OC1CC1CC1,3.7307,76.76,-0.2848,-0.0025,0.2823,0.146923,31.889,-401.922544,-401.913745,-401.912801,-401.957235,9
35290,N#CC1OC1CC1CO1,2.262,70.32,-0.2798,-0.007,0.2728,0.122956,30.136,-437.844922,-437.83636,-437.835416,-437.879531,9
35291,N#CC1OC1CN1CC1,2.5969,73.87,-0.2481,-0.0057,0.2424,0.135242,30.8,-417.955494,-417.946914,-417.945969,-417.989829,9
35292,C#CC12CC(C#N)C1N2,3.5877,78.16,-0.2649,-0.0001,0.2648,0.112386,29.977,-379.606344,-379.598372,-379.597428,-379.639016,9
35293,C#CC12CC(C#N)C1O2,5.0189,74.9,-0.2673,-0.0068,0.2605,0.099427,29.398,-399.484563,-399.47666,-399.475716,-399.517187,9
35294,C#CC12CC1C(C2)C#N,3.8831,81.34,-0.2511,0.0122,0.2633,0.123841,30.924,-363.566044,-363.557949,-363.557005,-363.598825,9
35295,C#CC12CC1C(N2)C#N,4.7336,77.91,-0.2509,-0.0024,0.2485,0.112132,30.292,-379.59857,-379.590614,-379.58967,-379.6312,9
35296,C#CC12CC1C(O2)C#N,4.2079,74.14,-0.2561,-0.0187,0.2374,0.099294,29.489,-399.473761,-399.465904,-399.46496,-399.506358,9
35297,C#CC12CN1C(C2)C#N,4.7755,78.03,-0.2574,-0.0102,0.2471,0.111924,30.099,-379.598238,-379.590286,-379.589342,-379.630874,9
35298,C#CC1CC2(CC12)C#C,0.2729,87.47,-0.237,0.0251,0.2621,0.134024,33.12,-347.459515,-347.45099,-347.450045,-347.492456,9
35299,C#CC1CC2(CC12)C#N,3.8221,81.21,-0.2729,0.0056,0.2785,0.124013,30.807,-363.566605,-363.558489,-363.557545,-363.599351,9
35300,C#CC1CC2(CN12)C#C,1.5854,84.12,-0.238,0.0046,0.2426,0.122279,32.197,-363.494243,-363.485881,-363.484937,-363.526994,9
35301,C#CC1CC2(CN12)C#N,4.414,77.87,-0.2639,-0.0159,0.248,0.112103,29.997,-379.598921,-379.590945,-379.59,-379.631486,9
35302,C#CC1CC2(NC12)C#C,1.681,84.74,-0.229,0.019,0.248,0.12259,32.305,-363.496307,-363.487927,-363.486982,-363.529137,9
35303,C#CC1CC2(NC12)C#N,2.957,78.62,-0.2577,-0.002,0.2558,0.112404,30.091,-379.601014,-379.593019,-379.592075,-379.633664,9
35304,C#CC1CC2(OC12)C#C,1.9416,80.61,-0.2478,0.0099,0.2578,0.109616,31.571,-383.377882,-383.369591,-383.368646,-383.410705,9
35305,C#CC1CC2(OC12)C#N,3.8168,74.56,-0.2731,-0.0128,0.2603,0.099344,29.448,-399.480736,-399.472809,-399.471865,-399.513388,9
35306,C#CC1NC2(CC12)C#N,3.6023,78.28,-0.2447,-0.0094,0.2354,0.112254,30.251,-379.595241,-379.587237,-379.586292,-379.627913,9
35307,C#CC1OC2(CC12)C#C,1.9135,80.74,-0.2357,-0.0027,0.233,0.109622,31.553,-383.370401,-383.362159,-383.361215,-383.403118,9
35308,C#CC1OC2(CC12)C#N,4.6339,74.54,-0.2652,-0.024,0.2412,0.099395,29.388,-399.474022,-399.466155,-399.46521,-399.506568,9
35309,N#CC1CC2(CC12)C#N,1.0398,75.58,-0.2942,-0.0127,0.2815,0.113752,28.719,-379.672612,-379.664859,-379.663915,-379.705181,9
35310,N#CC1CC2(CN12)C#N,1.5235,72.19,-0.2867,-0.0358,0.2509,0.101713,27.994,-395.702501,-395.694864,-395.69392,-395.73491,9
35311,N#CC1CC2(NC12)C#N,2.2724,72.93,-0.2767,-0.0195,0.2572,0.102124,28.01,-395.706908,-395.699279,-395.698335,-395.73937,9
35312,N#CC1CC2(OC12)C#N,3.0732,68.96,-0.3036,-0.0301,0.2735,0.089075,27.357,-415.585461,-415.577904,-415.57696,-415.617918,9
35313,N#CC1NC2(CC12)C#N,2.0097,72.54,-0.2646,-0.0285,0.2361,0.101881,28.252,-395.699802,-395.692143,-395.691199,-395.732296,9
35314,N#CC1OC2(CC12)C#N,2.879,68.91,-0.2888,-0.0451,0.2438,0.088972,27.407,-415.57627,-415.568741,-415.567797,-415.608643,9
35315,C#CC1CC2(CC2)C=C1,0.8705,89.13,-0.228,0.0175,0.2455,0.159046,32.865,-348.718716,-348.710363,-348.709419,-348.751812,9
35316,C#CC1CC2(CN2)C=C1,1.4066,85.08,-0.2324,0.0105,0.2429,0.147903,31.879,-364.759959,-364.751801,-364.750856,-364.792827,9
35317,C#CC1CC2(CO2)C=C1,1.8767,81.31,-0.2504,0.0006,0.2511,0.135095,31.149,-384.643995,-384.635915,-384.634971,-384.676966,9
35318,C#CC1OC2(CC2)C=C1,1.4994,81.96,-0.2215,0.0065,0.2281,0.13434,31.581,-384.636668,-384.628523,-384.627578,-384.669716,9
35319,N#CC1CC2(CC2)C=C1,4.4243,83.58,-0.2449,-0.0001,0.2448,0.1489,30.698,-364.827591,-364.819613,-364.818668,-364.860568,9
35320,N#CC1CC2(CN2)C=C1,3.8916,79.59,-0.2479,-0.0074,0.2405,0.137696,29.748,-380.868117,-380.86033,-380.859386,-380.90082,9
35321,N#CC1CC2(CO2)C=C1,4.5283,75.84,-0.2677,-0.0175,0.2503,0.124901,29.013,-400.751629,-400.743925,-400.742981,-400.784429,9
35322,N#CC1NC2(CC2)C=C1,4.947,79.33,-0.2341,-0.0054,0.2287,0.137228,30.281,-380.863329,-380.855464,-380.85452,-380.896203,9
35323,N#CC1OC2(CC2)C=C1,4.4224,76.52,-0.2407,-0.0132,0.2276,0.1241,29.492,-400.743328,-400.735558,-400.734614,-400.776109,9
35324,C#CC1CC2(C1)CCC2,0.8957,89.94,-0.2512,0.0521,0.3033,0.182108,34.311,-349.902832,-349.894055,-349.893111,-349.936424,9
35325,C#CC1CC2(CCC2)O1,1.6512,82.06,-0.2473,0.0243,0.2716,0.158174,32.656,-385.829597,-385.821082,-385.820137,-385.863365,9
35326,C#CC1CC2(CCO2)C1,1.8723,82.79,-0.2416,0.0514,0.293,0.158261,32.675,-385.830376,-385.821776,-385.820832,-385.864182,9
35327,C#CC1CC2(C1)COC2,1.1713,82.1,-0.2468,0.0446,0.2914,0.158314,32.468,-385.820788,-385.812136,-385.811191,-385.854876,9
35328,C#CC1CC2(COC2)O1,2.2739,74.45,-0.2515,0.0145,0.2659,0.134246,30.903,-421.745386,-421.737012,-421.736068,-421.779331,9
35329,C1CC2(C1)CC(C2)C#N,4.4202,84.32,-0.2902,0.0316,0.3218,0.17202,32.125,-366.011647,-366.003256,-366.002312,-366.045064,9
35330,N#CC1CC2(CCC2)N1,3.2192,79.71,-0.2454,0.0182,0.2636,0.160646,31.468,-382.054012,-382.045787,-382.044842,-382.087242,9
35331,N#CC1CC2(CCC2)O1,4.4111,76.52,-0.27,0.0031,0.2731,0.147892,30.601,-401.935513,-401.927352,-401.926408,-401.969103,9
35332,N#CC1CC2(CCO2)C1,5.0943,77.31,-0.2579,0.0307,0.2885,0.148152,30.496,-401.938606,-401.9304,-401.929455,-401.972184,9
35333,C1C(CC12COC2)C#N,2.4841,76.64,-0.2587,0.0232,0.282,0.14818,30.307,-401.928606,-401.920332,-401.919388,-401.962535,9
35334,N#CC1CC2(COC2)N1,2.6162,72.28,-0.2578,0.0087,0.2666,0.136697,29.722,-417.970083,-417.961981,-417.961036,-418.003636,9
35335,N#CC1CC2(COC2)O1,3.3986,69.1,-0.2645,-0.0078,0.2567,0.123928,28.869,-437.850052,-437.842032,-437.841088,-437.883782,9
35336,C#CC1CC23CC(C2)C13,0.6988,87.84,-0.2331,0.0439,0.277,0.159489,30.954,-348.599836,-348.592398,-348.591454,-348.631319,9
35337,C#CC1CC23CC(C2)N13,1.1472,84.73,-0.2161,0.0269,0.2431,0.147145,30.571,-364.638107,-364.630729,-364.629785,-364.669499,9
35338,C#CC1CC23CC(O2)C13,2.2659,80.23,-0.2267,0.0465,0.2732,0.134545,29.986,-384.521453,-384.514097,-384.513153,-384.552944,9
35339,C#CC1CC23CN(C2)C13,2.0317,84.28,-0.2127,0.0324,0.2452,0.14758,30.424,-364.616194,-364.608792,-364.607848,-364.647685,9
35340,C#CC1NC23CN(C2)C13,1.6886,80.9,-0.2148,0.022,0.2368,0.135793,29.943,-380.645156,-380.63785,-380.636906,-380.676559,9
35341,C#CC1OC23CC(C2)C13,1.7475,79.98,-0.243,0.0154,0.2584,0.135214,29.605,-384.509037,-384.501838,-384.500894,-384.540347,9
35342,C#CC1OC23CN(C2)C13,0.2645,76.85,-0.2312,0.0067,0.2379,0.123086,29.201,-400.526566,-400.519352,-400.518408,-400.557937,9
35343,N#CC1CC23CC(C2)C13,4.1598,82.04,-0.255,0.0246,0.2796,0.149336,28.792,-364.708507,-364.701447,-364.700503,-364.739821,9
35344,N#CC1CC23CC(C2)N13,3.5871,78.86,-0.2377,0.007,0.2447,0.136887,28.475,-380.745617,-380.7386,-380.737656,-380.776844,9
35345,N#CC1CC23CC(O2)C13,5.618,74.63,-0.2496,0.0268,0.2765,0.124452,27.781,-400.630268,-400.62331,-400.622366,-400.661545,9
35346,N#CC1CC23CN(C2)C13,4.6343,78.54,-0.2289,0.0129,0.2418,0.137357,28.298,-380.723502,-380.716472,-380.715528,-380.754822,9
35347,N#CC1NC23CC(C2)C13,4.917,78.36,-0.2406,0.0118,0.2524,0.13755,28.334,-380.735012,-380.728048,-380.727104,-380.766236,9
35348,N#CC1NC23CN(C2)C13,4.9712,75.16,-0.2331,0.0016,0.2347,0.125432,27.921,-396.750882,-396.74392,-396.742976,-396.782133,9
35349,N#CC1OC23CC(C2)C13,4.3063,74.24,-0.2682,-0.0046,0.2636,0.124903,27.55,-400.614235,-400.607387,-400.606443,-400.645383,9
35350,N#CC1OC23CN(C2)C13,3.8434,71.18,-0.2503,-0.014,0.2363,0.11272,27.184,-416.630435,-416.623563,-416.622619,-416.661646,9
35351,C#CC1CC2=CCCC12,0.3404,87.6,-0.2263,0.0193,0.2457,0.159865,31.622,-348.706085,-348.698119,-348.697175,-348.738528,9
35352,C#CC1CC2=CCOC12,1.5359,80.23,-0.2287,0.0044,0.2331,0.135663,30.097,-384.621204,-384.613406,-384.612461,-384.653607,9
35353,C#CC1CC2=NCCN12,2.3071,79.26,-0.2241,0.0205,0.2446,0.137225,29.632,-380.818604,-380.810929,-380.809985,-380.850839,9
35354,C#CC1NC2=NCCC12,2.3916,79.09,-0.2322,0.0154,0.2476,0.137461,29.845,-380.812711,-380.805105,-380.80416,-380.844807,9
35355,C#CC1OC2=NCCC12,3.6481,75.13,-0.2523,0.0013,0.2535,0.124804,28.906,-400.68624,-400.678777,-400.677833,-400.718284,9
35356,N#CC1CC2=CCCC12,3.6793,82.26,-0.2412,0.0044,0.2457,0.149718,29.456,-364.81445,-364.806858,-364.805914,-364.846727,9
35357,N#CC1CC2=CCOC12,4.1629,75.07,-0.2464,-0.0108,0.2356,0.125526,27.926,-400.729071,-400.721671,-400.720727,-400.761243,9
35358,N#CC1CC2=NCCN12,2.8546,74.12,-0.2421,0.001,0.2432,0.126887,27.62,-396.923395,-396.91606,-396.915116,-396.955473,9
35359,N#CC1NC2=NCCC12,3.0157,73.9,-0.2495,-0.004,0.2455,0.127119,27.829,-396.91737,-396.910109,-396.909165,-396.949297,9
35360,N#CC1OC2=NCCC12,4.4295,69.85,-0.2714,-0.0194,0.252,0.11439,26.926,-416.788523,-416.781396,-416.780452,-416.820415,9
35361,C#CC1CC2C3CC1C23,0.8972,83.59,-0.2479,0.0566,0.3045,0.161149,30.161,-348.702639,-348.695339,-348.694395,-348.734162,9
35362,C#CC1CC2C3CN1C23,1.5967,80.21,-0.225,0.0433,0.2683,0.149319,29.283,-364.732603,-364.725484,-364.724539,-364.763911,9
35363,C#CC1CC2C3OC1C23,2.1176,76.37,-0.2309,0.0527,0.2836,0.136782,28.726,-384.617577,-384.610492,-384.609547,-384.649012,9
35364,C#CC1OC2C3CC1C23,1.791,76.52,-0.2327,0.0367,0.2694,0.136758,28.637,-384.617748,-384.610716,-384.609771,-384.649063,9
35365,C#CC1OC2C3OC1C23,2.2926,69.44,-0.2247,0.0337,0.2585,0.11228,27.194,-420.527327,-420.520515,-420.519571,-420.558543,9
35366,N#CC1CC2C3C1CN23,2.721,74.27,-0.2444,0.0251,0.2694,0.139183,27.124,-380.846849,-380.840037,-380.839092,-380.878172,9
35367,N#CC1CC2C3CC1C23,4.3461,78.2,-0.2707,0.0373,0.308,0.150999,28.008,-364.811742,-364.804818,-364.803874,-364.843087,9
35368,N#CC1CC2C3CC1N23,2.9469,74.35,-0.2514,0.0285,0.28,0.139411,27.134,-380.855524,-380.84868,-380.847736,-380.886876,9
35369,N#CC1CC2C3CN1C23,4.6763,74.82,-0.2441,0.0227,0.2669,0.139075,27.196,-380.840076,-380.833316,-380.832372,-380.87122,9
35370,N#CC1CC2C3OC1C23,5.4423,71.05,-0.2477,0.0324,0.2801,0.126595,26.583,-400.725702,-400.718992,-400.718048,-400.756958,9
35371,N#CC1CN2C3CC1C23,3.3483,74.88,-0.2562,0.03,0.2863,0.13921,27.087,-380.848825,-380.842048,-380.841104,-380.880056,9
35372,N#CC1NC2C3CC1C23,4.8441,74.84,-0.2291,0.0316,0.2608,0.1392,27.58,-380.845014,-380.838173,-380.837229,-380.876282,9
35373,N#CC1NC2C3NC1C23,5.9811,71.46,-0.2271,0.0346,0.2618,0.12761,26.955,-396.872776,-396.866063,-396.865119,-396.903934,9
35374,N#CC1NC2C3OC1C23,6.1362,67.7,-0.2352,0.0285,0.2638,0.114782,26.127,-416.754945,-416.748339,-416.747395,-416.786078,9
35375,N#CC1OC2C3CC1C23,4.7881,71.19,-0.2542,0.016,0.2703,0.126441,26.595,-400.724032,-400.717347,-400.716403,-400.755189,9
35376,N#CC1OC2C3NC1C23,5.9476,67.87,-0.2336,0.0191,0.2527,0.114805,25.989,-416.751505,-416.744939,-416.743995,-416.782561,9
35377,N#CC1OC2C3OC1C23,5.672,64.18,-0.2454,0.0124,0.2577,0.101959,25.148,-436.632658,-436.626201,-436.625257,-436.663693,9
35378,C#CC1CC2C3CC2C13,0.7479,85.14,-0.2533,0.0576,0.3109,0.161036,29.648,-348.686709,-348.67951,-348.678565,-348.718272,9
35379,C#CC1CC2C3OC2C13,1.7184,76.99,-0.2318,0.0459,0.2776,0.136461,28.591,-384.594896,-384.587827,-384.586883,-384.626447,9
35380,C#CC1OC2C3CC2C13,1.6678,77.66,-0.245,0.0355,0.2805,0.136833,28.184,-384.605729,-384.598805,-384.59786,-384.637034,9
35381,C#CC1OC2C3OC2C13,1.2138,69.81,-0.2411,0.021,0.2621,0.11212,27.125,-420.511346,-420.504556,-420.503612,-420.542635,9
35382,N#CC1CC2C3CC2C13,4.1967,79.75,-0.304,0.0385,0.3425,0.150908,27.487,-364.795882,-364.789066,-364.788122,-364.82725,9
35383,N#CC1CC2C3CC2N13,4.8129,76.36,-0.2568,0.0246,0.2814,0.138754,26.911,-380.824708,-380.817995,-380.817051,-380.855938,9
35384,N#CC1CC2C3CN2C13,5.3148,76.44,-0.245,0.0333,0.2783,0.1391,26.784,-380.822301,-380.81558,-380.814636,-380.85358,9
35385,N#CC1CC2C3OC2C13,3.4569,71.78,-0.2479,0.026,0.2739,0.12626,26.459,-400.70277,-400.696081,-400.695137,-400.734115,9
35386,N#CC1CN2C3CC2C13,3.6874,76.48,-0.252,0.0329,0.2849,0.138954,26.849,-380.826555,-380.819841,-380.818897,-380.857817,9
35387,N#CC1NC2C3CC2C13,4.8773,76.11,-0.2435,0.0297,0.2732,0.139393,26.958,-380.832207,-380.825522,-380.824578,-380.86341,9
35388,N#CC1NC2C3NC2C13,4.0766,72.5,-0.245,0.0222,0.2672,0.127821,26.343,-396.862591,-396.855994,-396.85505,-396.893769,9
35389,N#CC1NC2C3OC2C13,4.0611,68.28,-0.2462,0.0152,0.2614,0.114636,25.965,-416.737935,-416.731374,-416.73043,-416.769106,9
35390,N#CC1OC2C3CC2C13,4.4794,72.31,-0.2677,0.0149,0.2825,0.12655,26.13,-400.712128,-400.705561,-400.704617,-400.743252,9
35391,N#CC1OC2C3NC2C13,3.7021,68.83,-0.2539,0.0065,0.2603,0.114935,25.503,-416.741376,-416.734899,-416.733954,-416.772476,9
35392,N#CC1OC2C3OC2C13,3.0594,64.63,-0.2592,-0.0009,0.2583,0.10176,25.1,-436.616133,-436.609694,-436.60875,-436.647235,9
35393,C#CC1CC2C3CC3C12,0.8964,83.8,-0.2329,0.0493,0.2822,0.159752,31.144,-348.663265,-348.655694,-348.65475,-348.695001,9
35394,C#CC1CC2C3OC3C12,2.2223,76.77,-0.2435,0.0481,0.2916,0.135498,29.536,-384.587545,-384.580174,-384.57923,-384.619278,9
35395,C#CC1OC2C3CC3C12,1.939,76.77,-0.2436,0.0198,0.2633,0.135834,29.397,-384.585656,-384.578375,-384.57743,-384.617205,9
35396,C#CC1OC2C3CN3C12,0.4449,73.41,-0.2358,0.009,0.2449,0.12404,28.575,-400.620114,-400.612946,-400.612002,-400.651576,9
35397,C#CC1OC2C3NC3C12,3.2312,73.78,-0.2267,0.0261,0.2528,0.124049,28.702,-400.618885,-400.611703,-400.610759,-400.650376,9
35398,C#CC1OC2C3OC3C12,2.9594,69.76,-0.2507,0.0181,0.2688,0.111359,27.848,-420.503369,-420.496294,-420.49535,-420.534828,9
35399,N#CC1CC2C1C1CN21,3.0712,75.8,-0.2437,0.0244,0.2681,0.137889,28.132,-380.809081,-380.801993,-380.801049,-380.840632,9
35400,N#CC1CC2C3CC3C12,4.2495,78.41,-0.252,0.0291,0.2811,0.149663,28.944,-364.772457,-364.765273,-364.764329,-364.804011,9
35401,N#CC1CC2C3CC3N12,3.7188,75.18,-0.2361,0.0093,0.2454,0.137768,28.125,-380.806111,-380.799062,-380.798118,-380.837491,9
35402,N#CC1CC2C3CN3C12,4.5294,74.97,-0.24,0.0193,0.2593,0.137907,28.146,-380.807282,-380.800207,-380.799263,-380.838736,9
35403,N#CC1CC2C3NC3C12,5.1775,75.36,-0.2382,0.036,0.2742,0.138139,28.135,-380.81293,-380.805871,-380.804927,-380.844445,9
35404,N#CC1CC2C3OC3C12,5.5229,71.42,-0.2699,0.0278,0.2977,0.125359,27.357,-400.696465,-400.689481,-400.688537,-400.728003,9
35405,N#CC1CN2C3CC3C12,2.7673,74.98,-0.237,0.0205,0.2576,0.138107,27.908,-380.80767,-380.800662,-380.799718,-380.839097,9
35406,N#CC1NC2C3CC3C12,4.776,75.22,-0.2419,0.0164,0.2583,0.138034,28.423,-380.810632,-380.803543,-380.802599,-380.842134,9
35407,N#CC1NC2C3CN3C12,4.9688,71.69,-0.2442,0.0062,0.2504,0.126172,27.66,-396.844572,-396.837582,-396.836638,-396.87598,9
35408,N#CC1NC2C3NC3C12,5.7464,72.11,-0.2336,0.0229,0.2565,0.126301,27.715,-396.844655,-396.837672,-396.836728,-396.876075,9
35409,N#CC1NC2C3OC3C12,6.2373,68.13,-0.247,0.0147,0.2618,0.113564,26.911,-416.72841,-416.721514,-416.72057,-416.759832,9
35410,N#CC1OC2C3CC3C12,4.4697,71.43,-0.2658,-0.0019,0.264,0.125571,27.335,-400.691545,-400.684621,-400.683677,-400.722915,9
35411,N#CC1OC2C3CN3C12,3.9317,68.08,-0.2531,-0.0135,0.2396,0.113651,26.588,-416.724422,-416.717588,-416.716644,-416.755725,9
35412,N#CC1OC2C3NC3C12,5.7019,68.38,-0.2467,0.0057,0.2524,0.11384,26.587,-416.726463,-416.719669,-416.718724,-416.757721,9
35413,N#CC1OC2C3OC3C12,5.8316,64.45,-0.2761,-0.0035,0.2725,0.10111,25.767,-436.609162,-436.60246,-436.601515,-436.640408,9
35414,C#CC1CC2C=CCC12,0.6445,85.16,-0.2337,0.0266,0.2602,0.160339,31.101,-348.722703,-348.714862,-348.713917,-348.755459,9
35415,C#CC1CC2C=CCN12,1.0554,81.7,-0.2156,0.0205,0.2361,0.148631,30.203,-364.757385,-364.749745,-364.748801,-364.789605,9
35416,C#CC1CC2N=COC12,1.4252,73.33,-0.2467,0.0143,0.2609,0.125283,28.329,-400.713634,-400.706246,-400.705302,-400.746071,9
35417,C#CC1OC2C=CCC12,1.9972,77.6,-0.2462,0.0067,0.2529,0.13652,29.38,-384.643785,-384.636265,-384.63532,-384.676046,9
35418,N#CC1CC2C=CCC12,3.9818,79.8,-0.2483,0.0143,0.2626,0.150236,28.908,-364.831784,-364.824345,-364.8234,-364.864205,9
35419,N#CC1CC2C=CCN12,3.1475,76.39,-0.236,0.0068,0.2428,0.138424,28.097,-380.864965,-380.857697,-380.856753,-380.896951,9
35420,N#CC1CC2N=COC12,4.0137,68.19,-0.2653,-0.0009,0.2644,0.115101,26.186,-416.820773,-416.81378,-416.812836,-416.852909,9
35421,N#CC1NC2C=CCC12,4.5927,76.57,-0.2456,0.0037,0.2493,0.138645,28.422,-380.867567,-380.860184,-380.85924,-380.900088,9
35422,N#CC1OC2C=CCC12,4.2148,72.34,-0.2644,-0.0099,0.2545,0.12621,27.341,-400.749992,-400.742818,-400.741874,-400.782083,9
35423,C#CC1CC2CC(C1)O2,1.0367,79.23,-0.2392,0.0486,0.2878,0.160976,30.74,-385.848165,-385.840575,-385.83963,-385.879993,9
35424,C#CC1CC2CC(C2)C1,0.8624,87.71,-0.2542,0.0581,0.3123,0.185059,32.237,-349.923263,-349.915434,-349.91449,-349.95532,9
35425,C#CC1CC2CC(C2)O1,1.5382,80.0,-0.2455,0.0397,0.2852,0.160566,30.88,-385.837874,-385.830262,-385.829318,-385.869742,9
35426,C#CC1CN2CC(C2)O1,0.265,76.95,-0.2152,0.0331,0.2483,0.148812,30.049,-401.863811,-401.856307,-401.855363,-401.895707,9
35427,C#CC1OC2CC(C2)O1,1.6381,72.97,-0.2556,0.0351,0.2907,0.136247,29.481,-421.757504,-421.750177,-421.749233,-421.789047,9
35428,N#CC1CC2CC(C1)O2,2.3196,73.98,-0.2546,0.0301,0.2847,0.150735,28.628,-401.957133,-401.949902,-401.948958,-401.98882,9
35429,N#CC1CC2CC(C2)C1,4.3405,82.27,-0.2943,0.0391,0.3333,0.174928,30.089,-366.032517,-366.025061,-366.024116,-366.064409,9
35430,N#CC1CC2CC(C2)N1,4.2083,78.92,-0.2325,0.0247,0.2572,0.163224,29.668,-382.067292,-382.059913,-382.058969,-382.099129,9
35431,N#CC1CC2CC(C2)O1,4.1885,74.66,-0.2675,0.0208,0.2883,0.150316,28.803,-401.94553,-401.938285,-401.93734,-401.977204,9
35432,N#CC1CC2CN(C2)C1,4.0394,79.24,-0.2254,0.0325,0.2579,0.163114,29.313,-382.05893,-382.051553,-382.050609,-382.090905,9
35433,N#CC1CN2CC(C2)N1,3.0484,75.08,-0.2268,0.0247,0.2515,0.151531,28.817,-398.093302,-398.086055,-398.085111,-398.125001,9
35434,N#CC1CN2CC(C2)O1,3.6533,71.64,-0.2327,0.0135,0.2462,0.138505,27.995,-417.970629,-417.963487,-417.962542,-418.002326,9
35435,N#CC1OC2CC(C2)O1,4.1624,67.71,-0.2772,0.0163,0.2935,0.125891,27.496,-437.863642,-437.856654,-437.85571,-437.895014,9
35436,C#CC12CC1CC2C#N,4.1,81.03,-0.2519,0.0121,0.2641,0.123894,30.939,-363.567185,-363.559056,-363.558112,-363.599947,9
35437,C#CC12CC1NC2C#N,4.7217,77.56,-0.2374,0.0051,0.2425,0.11217,30.455,-379.596538,-379.588501,-379.587557,-379.629223,9
35438,C#CC12CC1OC2C#N,4.0874,73.61,-0.2572,-0.0116,0.2456,0.099379,29.524,-399.475206,-399.467316,-399.466372,-399.507783,9
35439,C#CC12CN1CC2C#N,2.3943,77.34,-0.2578,-0.0056,0.2522,0.112205,29.968,-379.600485,-379.592515,-379.591571,-379.633151,9
35440,C#CC12NC1CC2C#N,5.3691,78.03,-0.2449,0.0064,0.2513,0.112381,30.148,-379.603806,-379.595821,-379.594877,-379.636463,9
35441,C#CC12OC1CC2C#N,5.0714,73.95,-0.267,-0.0037,0.2633,0.099426,29.403,-399.484386,-399.476493,-399.475548,-399.517039,9
35442,C#CC1CC2CC12C#C,0.9184,86.58,-0.2369,0.0286,0.2655,0.134074,33.114,-347.45964,-347.451133,-347.450189,-347.492569,9
35443,C#CC1CC2CC12C#N,4.2037,80.52,-0.2728,0.0086,0.2814,0.12407,30.79,-363.566415,-363.558319,-363.557374,-363.599157,9
35444,C#CC1CC2NC12C#C,1.8642,83.55,-0.2289,0.022,0.2509,0.122549,32.334,-363.496252,-363.487879,-363.486934,-363.529101,9
35445,C#CC1CC2NC12C#N,3.4461,77.7,-0.2576,0.0006,0.2581,0.112372,30.108,-379.600698,-379.592713,-379.591769,-379.633371,9
35446,C#CC1CC2OC12C#C,1.9988,79.36,-0.2476,0.0124,0.2601,0.109627,31.575,-383.377818,-383.369542,-383.368598,-383.410653,9
35447,C#CC1CC2OC12C#N,4.152,73.62,-0.2734,-0.0106,0.2627,0.099375,29.433,-399.480495,-399.472587,-399.471643,-399.513158,9
35448,C#CC1CN2CC12C#C,1.1429,82.68,-0.2396,0.0108,0.2504,0.12243,32.116,-363.494111,-363.485764,-363.48482,-363.526952,9
35449,C#CC1CN2CC12C#N,4.3384,76.66,-0.2652,-0.0109,0.2543,0.112251,29.923,-379.598256,-379.590292,-379.589348,-379.630916,9
35450,C#CC1NC2CC12C#N,3.3172,77.27,-0.2446,0.0044,0.249,0.112414,30.23,-379.596819,-379.588825,-379.587881,-379.629504,9
35451,C#CC1OC2CC12C#C,1.1935,79.12,-0.238,0.01,0.248,0.109736,31.578,-383.371248,-383.363003,-383.362059,-383.404001,9
35452,C#CC1OC2CC12C#N,2.8874,73.4,-0.2669,-0.0072,0.2598,0.099615,29.317,-399.47648,-399.468628,-399.467684,-399.509059,9
35453,N#CC1CC2CC12C#N,4.8845,75.06,-0.2943,-0.0086,0.2856,0.113792,28.716,-379.671883,-379.664146,-379.663201,-379.704445,9
35454,N#CC1CC2NC12C#N,5.3415,72.26,-0.2759,-0.0159,0.26,0.102092,28.031,-395.706073,-395.698455,-395.697511,-395.738548,9
35455,N#CC1CC2OC12C#N,5.572,68.26,-0.3032,-0.0278,0.2754,0.089088,27.359,-415.584687,-415.577146,-415.576202,-415.617152,9
35456,N#CC1CN2CC12C#N,3.4855,71.38,-0.2878,-0.0282,0.2597,0.10191,27.884,-395.702438,-395.694826,-395.693882,-395.734924,9
35457,N#CC1NC2CC12C#N,4.7703,71.8,-0.2643,-0.0135,0.2508,0.102011,28.254,-395.700766,-395.693112,-395.692168,-395.733271,9
35458,N#CC1OC2CC12C#N,3.4688,67.97,-0.291,-0.0297,0.2613,0.089159,27.364,-415.57812,-415.570601,-415.569657,-415.610526,9
35459,C#CC1CC2CC1C=C2,0.7487,84.45,-0.2346,0.0187,0.2533,0.161588,30.343,-348.7309,-348.723607,-348.722663,-348.762338,9
35460,C#CC1CC2OC1C=C2,1.1399,76.69,-0.2461,0.0074,0.2536,0.137414,28.933,-384.652064,-384.644974,-384.64403,-384.683423,9
35461,C#CC1OC2CC1C=C2,1.7167,77.28,-0.2444,0.0049,0.2493,0.137139,28.958,-384.647088,-384.640022,-384.639078,-384.678365,9
35462,C#CC1OC2OC1C=C2,1.6661,69.42,-0.249,-0.0061,0.2429,0.112977,27.502,-420.570992,-420.564148,-420.563204,-420.602156,9
35463,N#CC1CC2CC1C=C2,4.1678,79.14,-0.2527,0.0039,0.2566,0.151496,28.141,-364.84046,-364.833558,-364.832614,-364.871704,9
35464,N#CC1CC2OC1C=C2,2.8999,71.59,-0.2656,-0.0081,0.2576,0.127214,26.796,-400.76063,-400.753912,-400.752967,-400.79181,9
35465,N#CC1NC2CC1C=C2,4.8864,75.49,-0.2454,-0.0008,0.2446,0.139636,27.741,-380.872917,-380.866082,-380.865138,-380.904103,9
35466,N#CC1OC2CC1C=C2,4.5558,72.05,-0.265,-0.0119,0.2531,0.126856,26.885,-400.754443,-400.747735,-400.74679,-400.785547,9
35467,N#CC1OC2OC1C=C2,3.0325,64.42,-0.2707,-0.0237,0.247,0.102595,25.479,-436.676934,-436.670433,-436.669489,-436.707937,9
35468,C#CC1CC2CC2C=C1,0.8956,87.01,-0.2351,0.0139,0.2491,0.160321,31.971,-348.719338,-348.711329,-348.710385,-348.751783,9
35469,C#CC1CC2NC2C=C1,1.9186,83.34,-0.2405,0.006,0.2466,0.148932,31.137,-364.759157,-364.75129,-364.750346,-364.79153,9
35470,C#CC1CC2OC2C=C1,1.7918,78.99,-0.2483,-0.0069,0.2413,0.136138,30.385,-384.642086,-384.6343,-384.633355,-384.674492,9
35471,C#CC1OC2CC2C=C1,1.5222,80.29,-0.2397,0.0033,0.243,0.135606,30.601,-384.632024,-384.624244,-384.6233,-384.66432,9
35472,N#CC1CC2CC2C=C1,4.4092,81.51,-0.2529,-0.0034,0.2496,0.15013,29.849,-364.82808,-364.820439,-364.819495,-364.860358,9
35473,N#CC1CC2CN2C=N1,5.5873,74.52,-0.2609,-0.0147,0.2462,0.126881,27.817,-396.922383,-396.915117,-396.914173,-396.954255,9
35474,N#CC1CC2NC2C=C1,5.1452,77.86,-0.2564,-0.0111,0.2453,0.138735,29.015,-380.867484,-380.859988,-380.859044,-380.899686,9
35475,N#CC1CC2OC2C=C1,3.9302,73.62,-0.2686,-0.0245,0.2441,0.125917,28.283,-400.749521,-400.7421,-400.741156,-400.781753,9
35476,N#CC1CN2CC2C=C1,3.8856,78.38,-0.2375,-0.0118,0.2257,0.138208,28.92,-380.860357,-380.852865,-380.851921,-380.892504,9
35477,N#CC1NC2CC2C=C1,4.6878,76.75,-0.2294,-0.0073,0.2222,0.13886,29.226,-380.862735,-380.855345,-380.854401,-380.894497,9
35478,N#CC1OC2CC2C=C1,3.9092,73.34,-0.2499,-0.0154,0.2345,0.125709,28.472,-400.739462,-400.732119,-400.731175,-400.771332,9
35479,C#CC1CC2CC3C2C13,0.9409,83.06,-0.2466,0.0582,0.3048,0.161159,30.108,-348.701219,-348.693933,-348.692989,-348.732719,9
35480,C#CC1CC2CC3C2N13,1.6452,79.67,-0.2387,0.0467,0.2854,0.149204,29.225,-364.738734,-364.731603,-364.730659,-364.770067,9
35481,C#CC1CC2OC3C2C13,2.0951,75.87,-0.2267,0.0577,0.2844,0.13673,28.697,-384.616835,-384.609756,-384.608812,-384.648294,9
35482,C#CC1OC2CC3C2C13,1.8061,76.03,-0.2466,0.0389,0.2856,0.13688,28.61,-384.620365,-384.613341,-384.612397,-384.65168,9
35483,C#CC1OC2CN3C2C13,0.6984,72.3,-0.2395,0.0303,0.2698,0.125148,27.732,-400.653813,-400.646922,-400.645978,-400.685012,9
35484,N#CC1CC2CC3C1N23,2.5449,73.95,-0.2511,0.029,0.2802,0.139409,27.083,-380.854821,-380.847997,-380.847053,-380.886138,9
35485,N#CC1CC2CC3C2C13,4.3002,77.78,-0.2709,0.0396,0.3106,0.151012,27.937,-364.810892,-364.803988,-364.803043,-364.842219,9
35486,N#CC1CC2CC3C2N13,4.3515,74.4,-0.2588,0.0271,0.2859,0.138967,27.121,-380.846554,-380.839788,-380.838844,-380.877717,9
35487,N#CC1CC2CN3C2C13,4.7087,74.11,-0.2439,0.0316,0.2755,0.139282,27.084,-380.844943,-380.838163,-380.837218,-380.876159,9
35488,N#CC1CC2OC3C2C13,5.3153,70.64,-0.2448,0.0384,0.2832,0.126562,26.533,-400.725944,-400.719252,-400.718308,-400.757193,9
35489,N#CC1CN2CC3C1C23,3.564,74.58,-0.2388,0.0337,0.2725,0.139339,27.008,-380.841864,-380.835141,-380.834196,-380.873007,9
35490,N#CC1NC2CC3C2C13,5.0451,74.27,-0.2486,0.0295,0.2781,0.139483,27.396,-380.847062,-380.840288,-380.839343,-380.87826,9
35491,N#CC1NC2CN3C2C13,5.2516,70.56,-0.2474,0.021,0.2684,0.127702,26.554,-396.880146,-396.873496,-396.872552,-396.911229,9
35492,N#CC1OC2CC3C2C13,4.5222,70.77,-0.2704,0.019,0.2894,0.126615,26.532,-400.727578,-400.720911,-400.719967,-400.758728,9
35493,N#CC1OC2CN3C2C13,4.1636,67.12,-0.2572,0.0094,0.2666,0.11479,25.713,-416.759403,-416.752856,-416.751911,-416.790445,9
35494,C#CC1CC2CC=CC12,0.8721,86.13,-0.2364,0.0211,0.2575,0.160345,31.137,-348.723907,-348.716109,-348.715165,-348.756242,9
35495,C#CC1CC2OC=NC12,1.791,73.74,-0.2466,0.0123,0.2589,0.125184,28.413,-400.713415,-400.706019,-400.705075,-400.745796,9
35496,C#CC1CN2CC=CC12,0.845,82.54,-0.2193,0.0143,0.2336,0.148708,30.127,-364.758924,-364.751282,-364.750338,-364.791152,9
35497,C#CC1OC2CC=CC12,1.7089,78.74,-0.2449,0.0117,0.2566,0.136339,29.438,-384.645334,-384.637803,-384.636859,-384.677496,9
35498,N#CC1CC2CC=CC12,4.2976,80.69,-0.2529,0.0067,0.2596,0.150222,28.963,-364.832946,-364.825521,-364.824577,-364.865139,9
35499,N#CC1CC2CN=CN12,4.3338,73.26,-0.2433,-0.0085,0.2347,0.127149,27.102,-396.926584,-396.919374,-396.91843,-396.958729,9
35500,N#CC1CC2OC=NC12,4.873,68.49,-0.2654,-0.0029,0.2625,0.115032,26.249,-416.820879,-416.81387,-416.812926,-416.853052,9
35501,N#CC1CN2CC=CC12,3.168,77.23,-0.2357,-0.0006,0.2351,0.138547,27.976,-380.866929,-380.859659,-380.858715,-380.899006,9
35502,N#CC1NC2CC=CC12,4.724,77.35,-0.2455,0.0047,0.2503,0.138672,28.382,-380.870778,-380.863482,-380.862538,-380.902768,9
35503,N#CC1OC2CC=CC12,4.3746,73.41,-0.2623,-0.0056,0.2567,0.126049,27.391,-400.751303,-400.744125,-400.743181,-400.783298,9
35504,C#CC1CC2CC1CO2,1.6262,79.86,-0.2403,0.0493,0.2896,0.161434,30.259,-385.869036,-385.861614,-385.86067,-385.900744,9
35505,C#CC1CC2CCC1C2,0.7886,86.71,-0.2531,0.0539,0.307,0.185595,31.744,-349.949144,-349.941449,-349.940505,-349.98114,9
35506,C#CC1CC2CCC1O2,1.0102,79.17,-0.2486,0.0496,0.2982,0.161703,30.255,-385.874837,-385.867357,-385.866413,-385.906771,9
35507,C#CC1CC2COC1C2,2.0408,79.88,-0.2381,0.0531,0.2912,0.161425,30.221,-385.868079,-385.860631,-385.859687,-385.899868,9
35508,C#CC1CC2COC1O2,1.7183,72.12,-0.2505,0.0499,0.3005,0.137617,28.598,-421.79738,-421.790174,-421.789229,-421.829079,9
35509,C#CC1CC2OCC1O2,1.2667,72.15,-0.2555,0.0435,0.299,0.137676,28.604,-421.798316,-421.791144,-421.7902,-421.829923,9
35510,C#CC1OC2CC1CO2,2.4966,72.58,-0.2526,0.0309,0.2836,0.137445,28.571,-421.793804,-421.786695,-421.785751,-421.825287,9
35511,C#CC1OC2CCC1C2,1.7492,79.78,-0.2419,0.0374,0.2792,0.161195,30.342,-385.868585,-385.861141,-385.860196,-385.900333,9
35512,C#CC1OC2CCC1O2,1.6706,72.1,-0.2514,0.0285,0.2799,0.137414,28.705,-421.798186,-421.790991,-421.790047,-421.829822,9
35513,C#CC1OC2COC1C2,1.5913,72.95,-0.2431,0.0353,0.2784,0.136992,28.819,-421.785122,-421.777916,-421.776971,-421.816708,9
35514,N#CC1CC2CC1CO2,4.3697,74.51,-0.2551,0.0301,0.2852,0.151214,28.14,-401.977425,-401.970362,-401.969418,-402.008985,9
35515,N#CC1CC2CCC1C2,4.2044,81.27,-0.3011,0.0357,0.3367,0.175455,29.59,-366.058588,-366.051265,-366.050321,-366.090423,9
35516,N#CC1CC2CCC1O2,2.9682,73.92,-0.2739,0.0304,0.3044,0.15146,28.157,-401.983243,-401.976119,-401.975174,-402.015024,9
35517,N#CC1CC2CCN1C2,4.3706,77.8,-0.2461,0.0206,0.2667,0.163841,28.696,-382.086351,-382.079247,-382.078303,-382.117898,9
35518,N#CC1CC2COC1C2,5.2892,74.58,-0.2587,0.0341,0.2928,0.151281,28.077,-401.976995,-401.969929,-401.968985,-402.008577,9
35519,N#CC1CC2COC1O2,4.1688,67.04,-0.2745,0.0297,0.3043,0.127352,26.522,-437.905234,-437.898389,-437.897445,-437.936747,9
35520,N#CC1CC2OCC1O2,2.7443,67.01,-0.2715,0.0231,0.2945,0.12735,26.543,-437.905474,-437.898644,-437.897699,-437.936945,9
35521,N#CC1CN2CCC1C2,3.4755,78.0,-0.2409,0.0309,0.2719,0.164144,28.557,-382.089629,-382.082549,-382.081604,-382.121173,9
35522,N#CC1NC2CCC1C2,4.8789,77.84,-0.2438,0.0303,0.2741,0.16387,29.106,-382.094353,-382.087156,-382.086212,-382.125989,9
35523,N#CC1NC2CNC1C2,6.0564,74.66,-0.2338,0.032,0.2658,0.152342,28.591,-398.129887,-398.122771,-398.121827,-398.161447,9
35524,N#CC1NC2COC1C2,5.8938,71.11,-0.2544,0.0281,0.2825,0.139524,27.669,-418.011316,-418.004334,-418.00339,-418.042811,9
35525,N#CC1OC2CC1CO2,4.8729,67.29,-0.272,0.0103,0.2822,0.127103,26.544,-437.899482,-437.892716,-437.891772,-437.930804,9
35526,N#CC1OC2CCC1C2,4.6056,74.38,-0.2667,0.0173,0.284,0.15093,28.278,-401.97561,-401.968523,-401.967579,-402.007175,9
35527,N#CC1OC2CCC1O2,3.1501,66.92,-0.2792,0.0075,0.2867,0.127055,26.688,-437.903818,-437.896969,-437.896024,-437.935284,9
35528,N#CC1OC2CNC1C2,5.7588,71.19,-0.2427,0.0207,0.2634,0.139403,27.758,-418.01063,-418.003624,-418.00268,-418.042123,9
35529,N#CC1OC2COC1C2,5.1311,67.71,-0.2665,0.0145,0.281,0.126672,26.788,-437.891391,-437.884539,-437.883595,-437.922788,9
35530,C#CC1CC2CCC2=C1,1.1432,89.14,-0.2303,0.0139,0.2442,0.159742,31.784,-348.704723,-348.696724,-348.695779,-348.737217,9
35531,C#CC1CC2CNC2=N1,2.9665,80.67,-0.2328,0.0154,0.2481,0.137303,30.003,-380.811116,-380.803489,-380.802545,-380.843202,9
35532,C#CC1CC2COC2=N1,3.8578,76.25,-0.2533,0.0055,0.2588,0.124716,29.044,-400.684768,-400.677282,-400.676338,-400.716794,9
35533,C#CC1CC2OCC2=C1,1.2207,81.35,-0.2457,-0.005,0.2407,0.135857,30.118,-384.616718,-384.608981,-384.608036,-384.649023,9
35534,C#CC1OC2CCC2=C1,1.7276,81.56,-0.2372,-0.0014,0.2358,0.135466,30.242,-384.619716,-384.611948,-384.611004,-384.652215,9
35535,N#CC1CC2CCC2=C1,4.5949,83.47,-0.2485,-0.0031,0.2454,0.149599,29.628,-364.813796,-364.806178,-364.805234,-364.846108,9
35536,N#CC1CC2CNC2=N1,5.78,75.08,-0.2505,-0.0023,0.2482,0.127103,27.883,-396.919037,-396.91178,-396.910835,-396.950948,9
35537,N#CC1CC2COC2=N1,6.2253,70.68,-0.2752,-0.0137,0.2615,0.114483,26.936,-416.791406,-416.78429,-416.783346,-416.823251,9
35538,N#CC1CC2OCC2=C1,3.7692,75.77,-0.2634,-0.0229,0.2406,0.125664,27.989,-400.724352,-400.716992,-400.716048,-400.756466,9
35539,N#CC1CN2CCC2=N1,5.7276,75.28,-0.2456,-0.0018,0.2438,0.12681,27.645,-396.924495,-396.917144,-396.9162,-396.956617,9
35540,N#CC1NC2CCC2=C1,4.8057,80.07,-0.2339,-0.0091,0.2248,0.137943,29.157,-380.84998,-380.84245,-380.841506,-380.882239,9
35541,N#CC1OC2CCC2=C1,4.6642,76.0,-0.2563,-0.0204,0.2359,0.125209,28.17,-400.726169,-400.718769,-400.717825,-400.758466,9
35542,C#CC1CC2CCC2C1,0.7251,85.98,-0.2544,0.048,0.3024,0.184256,32.685,-349.927522,-349.919387,-349.918443,-349.960017,9
35543,C#CC1CC2CCC2O1,1.5188,78.99,-0.2484,0.0375,0.2859,0.160018,31.215,-385.849674,-385.841731,-385.840787,-385.882262,9
35544,C#CC1CC2COC2C1,2.0667,79.23,-0.2397,0.0493,0.2889,0.160411,30.931,-385.851791,-385.843941,-385.842997,-385.884054,9
35545,C#CC1CC2OCC2O1,1.0278,72.31,-0.2512,0.0342,0.2854,0.136285,29.399,-421.772007,-421.764416,-421.763472,-421.80416,9
35546,C#CC1OC2CCC2O1,1.3907,71.88,-0.2578,0.0316,0.2895,0.13584,29.664,-421.773782,-421.766093,-421.765149,-421.806229,9
35547,N#CC1CC2CCC2C1,3.9982,80.78,-0.2929,0.0306,0.3235,0.174045,30.545,-366.037249,-366.029474,-366.028529,-366.069621,9
35548,N#CC1CC2CCC2N1,3.165,77.59,-0.2366,0.0307,0.2672,0.162481,30.129,-382.078241,-382.070506,-382.069562,-382.110654,9
35549,N#CC1CC2CCC2O1,3.9501,73.89,-0.271,0.0186,0.2897,0.14971,29.176,-401.957141,-401.949541,-401.948597,-401.989572,9
35550,N#CC1CC2CCN2C1,3.0823,77.92,-0.2222,0.0277,0.2499,0.162302,29.694,-382.073563,-382.065857,-382.064913,-382.106134,9
35551,N#CC1CC2COC2C1,5.0816,74.12,-0.2557,0.0316,0.2874,0.1502,28.804,-401.960865,-401.953376,-401.952432,-401.992988,9
35552,N#CC1CC2OCC2N1,4.0939,70.97,-0.248,0.0278,0.2758,0.138699,28.336,-418.000925,-417.993523,-417.992578,-418.032968,9
35553,N#CC1CC2OCC2O1,4.4301,67.31,-0.2683,0.0149,0.2831,0.125875,27.408,-437.878569,-437.871292,-437.870348,-437.910631,9
35554,N#CC1OC2CCC2O1,3.6794,66.86,-0.2849,0.013,0.2979,0.12546,27.705,-437.879243,-437.87189,-437.870945,-437.911489,9
35555,C#CC1CC2CCC=C12,0.7154,88.61,-0.2281,0.0162,0.2443,0.159863,31.677,-348.705963,-348.697949,-348.697005,-348.738509,9
35556,C#CC1CC2OCC=C12,0.9101,81.3,-0.2334,0.0,0.2334,0.135711,30.12,-384.621693,-384.613911,-384.612967,-384.654083,9
35557,C#CC1OC2CCC=C12,1.7205,80.64,-0.2432,-0.001,0.2422,0.13579,30.085,-384.617734,-384.60998,-384.609036,-384.650105,9
35558,N#CC1CC2CCC=C12,4.1188,83.13,-0.2447,-0.0015,0.2433,0.149708,29.521,-364.814004,-364.806374,-364.80543,-364.846355,9
35559,N#CC1CC2OCC=C12,2.9088,75.96,-0.2489,-0.0182,0.2307,0.125528,27.974,-400.728713,-400.721313,-400.720369,-400.76091,9
35560,N#CC1CN2CCN=C12,4.9028,75.0,-0.2427,-0.0044,0.2383,0.127047,27.494,-396.922125,-396.914787,-396.913842,-396.954247,9
35561,N#CC1NC2CCC=C12,4.548,79.52,-0.2439,-0.0107,0.2331,0.138145,28.868,-380.846579,-380.839086,-380.838141,-380.878797,9
35562,N#CC1OC2CCC=C12,4.352,75.24,-0.2611,-0.0202,0.2408,0.125478,28.036,-400.72273,-400.715335,-400.71439,-400.754922,9
35563,C#CC1CC2CCCC12,0.7425,86.96,-0.253,0.051,0.304,0.184299,32.65,-349.931689,-349.923578,-349.922634,-349.96437,9
35564,C#CC1CC2CCOC12,1.8106,80.1,-0.2383,0.0495,0.2878,0.160355,31.067,-385.852654,-385.844745,-385.8438,-385.885266,9
35565,C#CC1CC2COCC12,1.498,80.41,-0.2454,0.0434,0.2887,0.160503,30.996,-385.846109,-385.838131,-385.837187,-385.878923,9
35566,C#CC1CC2OCCC12,1.0753,79.66,-0.2449,0.0457,0.2906,0.16037,31.082,-385.853452,-385.845574,-385.84463,-385.886063,9
35567,C#CC1CC2OCOC12,1.2113,72.74,-0.249,0.0432,0.2922,0.136347,29.476,-421.776785,-421.769122,-421.768177,-421.809268,9
35568,C#CC1OC2CCCC12,1.7673,80.0,-0.2494,0.0226,0.272,0.160345,30.966,-385.856023,-385.848192,-385.847248,-385.888362,9
35569,C#CC1OC2CCOC12,1.0178,73.21,-0.2464,0.0191,0.2655,0.136381,29.392,-421.775447,-421.767835,-421.76689,-421.807694,9
35570,C#CC1OC2COCC12,1.5221,73.33,-0.2535,0.0137,0.2672,0.136414,29.331,-421.766741,-421.759002,-421.758057,-421.799556,9
35571,N#CC1CC2CCCC12,4.0987,81.52,-0.2979,0.0313,0.3291,0.174159,30.487,-366.040776,-366.033032,-366.032088,-366.073346,9
35572,N#CC1CC2CCCN12,3.3542,78.24,-0.2297,0.0127,0.2424,0.162458,29.68,-382.07355,-382.065933,-382.064989,-382.105869,9
35573,N#CC1CC2CCOC12,4.865,74.77,-0.2618,0.029,0.2908,0.150214,28.918,-401.961249,-401.953709,-401.952764,-401.993723,9
35574,N#CC1CC2COCC12,4.9606,75.08,-0.2644,0.0261,0.2905,0.150319,28.751,-401.958732,-401.951224,-401.95028,-401.991272,9
35575,N#CC1CC2OCCC12,3.2682,74.37,-0.2601,0.0261,0.2862,0.150222,28.929,-401.961815,-401.95431,-401.953365,-401.994259,9
35576,N#CC1CC2OCOC12,3.9722,67.58,-0.273,0.0225,0.2955,0.126158,27.341,-437.884404,-437.87711,-437.876166,-437.91674,9
35577,N#CC1CN2CCCC12,2.9038,78.25,-0.2303,0.0237,0.2541,0.162548,29.565,-382.075613,-382.067979,-382.067035,-382.108157,9
35578,N#CC1NC2CCCC12,4.6447,79.11,-0.2478,0.0178,0.2657,0.162581,29.983,-382.076442,-382.068708,-382.067764,-382.109053,9
35579,N#CC1NC2CCNC12,5.6457,75.3,-0.2338,0.0223,0.2561,0.151207,29.499,-398.119378,-398.111786,-398.110841,-398.151755,9
35580,N#CC1NC2CCOC12,5.3075,71.77,-0.2539,0.0159,0.2699,0.138593,28.418,-418.000259,-417.992833,-417.991889,-418.032499,9
35581,N#CC1NC2COCC12,4.6797,71.92,-0.2581,0.0093,0.2674,0.138766,28.277,-417.992329,-417.984836,-417.983892,-418.024785,9
35582,N#CC1OC2CCCC12,4.2699,74.58,-0.2742,0.0011,0.2753,0.150075,28.923,-401.961923,-401.954443,-401.953499,-401.994097,9
35583,N#CC1OC2CCNC12,5.2682,71.32,-0.245,0.0043,0.2493,0.138697,28.431,-418.000457,-417.993038,-417.992094,-418.032634,9
35584,N#CC1OC2CCOC12,4.3763,67.89,-0.2713,-0.0032,0.2681,0.12602,27.397,-437.880684,-437.873402,-437.872457,-437.912804,9
35585,N#CC1OC2COCC12,3.95,67.99,-0.2699,-0.0087,0.2612,0.126107,27.309,-437.871383,-437.864012,-437.863067,-437.903941,9
35586,C#CC1=CCC(C1)C#N,3.7553,85.45,-0.244,-0.0344,0.2096,0.124509,30.893,-363.615049,-363.606754,-363.605809,-363.648274,9
35587,C#CC1=NCC(N1)C#N,3.1102,75.9,-0.2511,-0.0438,0.2073,0.101596,29.264,-395.714184,-395.70617,-395.705226,-395.747193,9
35588,C#CC1=NCC(O1)C#N,3.0694,72.71,-0.2732,-0.0514,0.2217,0.088899,28.131,-415.58995,-415.582043,-415.581099,-415.623281,9
35589,C#CC1CC=C(C1)C#C,0.3967,91.03,-0.2306,-0.0213,0.2092,0.13465,33.067,-347.506975,-347.4983,-347.497356,-347.540372,9
35590,C#CC1CC=C(C1)C#N,4.0235,84.1,-0.2667,-0.0463,0.2204,0.124497,30.855,-363.612234,-363.60394,-363.602996,-363.645479,9
35591,C#CC1CN=C(N1)C#C,2.3392,81.01,-0.2336,-0.0287,0.2049,0.111983,31.267,-379.608712,-379.600357,-379.599413,-379.64189,9
35592,C#CC1CN=C(N1)C#N,4.6817,74.95,-0.2577,-0.0541,0.2037,0.101558,29.297,-395.709794,-395.701776,-395.700832,-395.742811,9
35593,C#CC1CN=C(O1)C#C,1.1202,77.92,-0.2546,-0.0348,0.2198,0.099254,30.179,-399.486308,-399.478026,-399.477082,-399.519974,9
35594,C#CC1CN=C(O1)C#N,4.8864,71.73,-0.2837,-0.0615,0.2222,0.08882,28.227,-415.585472,-415.577538,-415.576594,-415.61889,9
35595,N#CC1CC=C(C1)C#N,3.0376,78.62,-0.2815,-0.0601,0.2214,0.114285,28.756,-379.718664,-379.710732,-379.709788,-379.751741,9
35596,N#CC1CN=C(N1)C#N,3.9128,69.85,-0.2764,-0.0701,0.2064,0.091089,27.389,-411.813159,-411.805457,-411.804513,-411.846021,9
35597,N#CC1CN=C(O1)C#N,4.038,66.56,-0.3052,-0.0793,0.2259,0.078409,26.247,-431.686754,-431.679182,-431.678238,-431.71985,9
35598,C#CC1CC=C2CCC12,0.4994,87.11,-0.2276,0.0166,0.2442,0.159797,31.665,-348.704332,-348.696352,-348.695408,-348.736811,9
35599,C#CC1CC=C2COC12,1.7954,79.31,-0.2419,-0.0012,0.2407,0.135844,30.007,-384.614686,-384.606934,-384.60599,-384.646995,9
35600,C#CC1CN=C2CCN12,2.3423,78.75,-0.2265,0.0121,0.2385,0.137219,29.667,-380.817965,-380.810278,-380.809334,-380.850152,9
35601,C#CC1CN=C2OCC12,3.4739,74.09,-0.2527,0.0078,0.2605,0.124936,28.879,-400.685117,-400.677653,-400.676709,-400.717108,9
35602,N#CC1CC=C2CCC12,3.7172,81.81,-0.2427,0.0014,0.2441,0.149718,29.474,-364.813647,-364.806061,-364.805116,-364.845897,9
35603,N#CC1CC=C2CNC12,4.8634,78.46,-0.2367,-0.0074,0.2293,0.138295,28.759,-380.846314,-380.838835,-380.837891,-380.87848,9
35604,N#CC1CC=C2COC12,4.6926,74.16,-0.2581,-0.0171,0.241,0.125747,27.842,-400.722889,-400.71554,-400.714596,-400.754939,9
35605,N#CC1CN=C2CCN12,3.174,73.66,-0.2448,-0.0065,0.2382,0.126845,27.653,-396.9243,-396.916949,-396.916005,-396.956348,9
35606,N#CC1CN=C2OCC12,4.5689,69.13,-0.2687,-0.0095,0.2592,0.114617,26.809,-416.791667,-416.784549,-416.783605,-416.823522,9
35607,C#CC1CC=CC11CC1,0.4761,87.35,-0.2255,0.0216,0.2471,0.15911,32.804,-348.720016,-348.711736,-348.710792,-348.752759,9
35608,C#CC1CC=CC11CN1,1.3643,83.42,-0.2304,0.0143,0.2446,0.148005,31.804,-364.761646,-364.75355,-364.752606,-364.794241,9
35609,C#CC1CC=CC11CO1,1.8693,79.78,-0.2452,0.0046,0.2497,0.135187,31.083,-384.645123,-384.637092,-384.636148,-384.677898,9
35610,C#CC1NC=NC11CC1,2.2168,79.57,-0.2168,0.0169,0.2337,0.136405,31.176,-380.829049,-380.821032,-380.820087,-380.861668,9
35611,C#CC1OC=NC11CC1,1.3007,75.51,-0.238,0.0116,0.2497,0.123789,30.023,-400.708259,-400.700391,-400.699446,-400.741105,9
35612,N#CC1CC=CC11CC1,3.8721,82.04,-0.2406,0.0076,0.2482,0.148964,30.644,-364.828765,-364.820849,-364.819904,-364.861391,9
35613,N#CC1CC=CC11CN1,2.8905,78.21,-0.2458,-0.0002,0.2456,0.137775,29.693,-380.869448,-380.861709,-380.860765,-380.901908,9
35614,N#CC1CC=CC11CO1,3.767,74.63,-0.2624,-0.0101,0.2522,0.124973,28.945,-400.753083,-400.745406,-400.744461,-400.785792,9
35615,N#CC1NC=NC11CC1,2.7479,74.44,-0.2346,-0.0016,0.2329,0.12597,29.216,-396.935348,-396.927655,-396.926711,-396.967818,9
35616,N#CC1OC=NC11CC1,2.9105,70.38,-0.2577,-0.0086,0.2491,0.113467,27.976,-416.812607,-416.805106,-416.804162,-416.84517,9
35617,C#CC1C=CCC1C#N,4.1432,79.26,-0.2653,-0.0048,0.2604,0.124407,30.748,-363.600797,-363.592556,-363.591611,-363.633942,9
35618,C#CC1CC=CC1C#C,0.9168,84.37,-0.251,0.0094,0.2603,0.134558,32.927,-347.49279,-347.484174,-347.48323,-347.526084,9
35619,C#CC1CC=CC1C#N,4.1136,79.24,-0.272,-0.0091,0.2629,0.12439,30.737,-363.600947,-363.592716,-363.591771,-363.634076,9
35620,C#CC1N=CNC1C#N,2.9989,71.75,-0.2573,-0.0102,0.2471,0.101507,29.175,-395.704917,-395.696933,-395.695989,-395.737884,9
35621,C#CC1N=COC1C#N,2.7074,67.82,-0.2832,-0.0171,0.2661,0.088879,28.042,-415.581052,-415.57317,-415.572225,-415.614678,9
35622,C#CC1NC=NC1C#C,2.7139,76.61,-0.239,0.008,0.247,0.111916,31.175,-379.599531,-379.591211,-379.590267,-379.632644,9
35623,C#CC1NC=NC1C#N,5.402,71.6,-0.2563,-0.0092,0.2471,0.101653,29.073,-395.70623,-395.698268,-395.697324,-395.739202,9
35624,C#CC1OC=NC1C#C,1.4878,72.77,-0.2641,0.0035,0.2676,0.099285,30.09,-399.477525,-399.469293,-399.468349,-399.511227,9
35625,N#CC1CC=CC1C#N,6.4891,74.2,-0.288,-0.0246,0.2634,0.114087,28.696,-379.705943,-379.698059,-379.697115,-379.738912,9
35626,N#CC1NC=NC1C#N,6.3924,66.8,-0.2757,-0.0287,0.247,0.091095,27.198,-411.808222,-411.800568,-411.799624,-411.841057,9
35627,C#CC1CC=CC2CC12,0.5669,86.15,-0.2275,0.0182,0.2457,0.160472,31.927,-348.722784,-348.714835,-348.713891,-348.75502,9
35628,C#CC1CC=CC2CN12,1.1234,81.9,-0.2197,0.0123,0.232,0.14831,31.04,-364.750916,-364.743106,-364.742162,-364.78306,9
35629,C#CC1CC=CC2NC12,1.5087,82.79,-0.2301,0.0104,0.2405,0.149032,31.101,-364.763951,-364.756149,-364.755204,-364.796076,9
35630,C#CC1CC=CC2OC12,1.8443,78.86,-0.2449,-0.0049,0.24,0.136216,30.329,-384.647415,-384.639697,-384.638753,-384.679538,9
35631,C#CC1OC=NC2CC12,1.9703,74.88,-0.2413,0.0126,0.2539,0.124804,29.253,-400.703005,-400.695402,-400.694458,-400.735349,9
35632,N#CC1CC=CC2CC12,4.0015,80.77,-0.2435,0.0037,0.2472,0.150322,29.782,-364.831731,-364.82416,-364.823216,-364.863782,9
35633,N#CC1CC=CC2CN12,3.257,76.77,-0.2391,-0.0022,0.2369,0.138059,28.959,-380.8592,-380.85175,-380.850805,-380.891149,9
35634,N#CC1CC=CC2NC12,4.4654,77.42,-0.2473,-0.0042,0.2431,0.138865,28.956,-380.872652,-380.86523,-380.864286,-380.904585,9
35635,N#CC1CC=CC2OC12,4.7171,73.56,-0.2618,-0.02,0.2417,0.126016,28.211,-400.754858,-400.747516,-400.746572,-400.78678,9
35636,N#CC1OC=NC2CC12,2.7229,69.65,-0.2596,-0.0068,0.2528,0.114413,27.253,-416.807616,-416.80035,-416.799406,-416.839851,9
35637,C#CC1CC=CC=CC1,0.8033,88.48,-0.2134,-0.0237,0.1898,0.16011,32.556,-348.732609,-348.72416,-348.723216,-348.766091,9
35638,N#CC1CC=CC=CC1,3.995,83.53,-0.227,-0.0372,0.1897,0.149963,30.423,-364.841664,-364.833576,-364.832632,-364.875101,9
35639,C#CC1CC=CCC=C1,0.826,87.72,-0.2339,0.0164,0.2503,0.159675,32.837,-348.723286,-348.714705,-348.71376,-348.757083,9
35640,C#CC1CN=CNC=N1,2.8644,76.35,-0.2382,-0.0159,0.2223,0.126016,30.04,-396.898645,-396.890712,-396.889768,-396.931196,9
35641,C#CC1OC=NCC=C1,1.8256,77.17,-0.2477,-0.0046,0.2431,0.123893,30.364,-400.701438,-400.69323,-400.692286,-400.735005,9
35642,N#CC1CC=CCC=C1,4.1168,82.48,-0.2506,-0.0025,0.2481,0.149547,30.67,-364.832694,-364.824516,-364.823571,-364.866208,9
35643,N#CC1CN=CNC=N1,4.8617,71.43,-0.2559,-0.0339,0.222,0.115769,27.911,-413.006477,-412.998912,-412.997967,-413.038885,9
35644,N#CC1OC=NCC=C1,3.7033,72.19,-0.2644,-0.0251,0.2392,0.113529,28.366,-416.806544,-416.798691,-416.797747,-416.839898,9
35645,C#CC1=CC(CC1)C#N,4.0641,85.78,-0.2481,-0.0383,0.2098,0.124506,30.918,-363.61368,-363.605359,-363.604415,-363.646926,9
35646,C#CC1=CC(NC1)C#N,3.1537,81.75,-0.245,-0.0436,0.2014,0.112928,30.402,-379.648863,-379.640583,-379.639639,-379.682148,9
35647,C#CC1=CC(OC1)C#N,4.3087,78.22,-0.2599,-0.0509,0.209,0.100101,29.421,-399.525662,-399.517511,-399.516566,-399.558974,9
35648,C#CC1=NC(CN1)C#N,5.6253,76.72,-0.25,-0.0452,0.2047,0.10163,29.286,-395.71374,-395.705701,-395.704757,-395.746752,9
35649,C#CC1CCC(=C1)C#C,0.6238,91.56,-0.2321,-0.0225,0.2095,0.134664,33.087,-347.505738,-347.497039,-347.496095,-347.539153,9
35650,C#CC1CCC(=C1)C#N,4.0464,84.58,-0.266,-0.0473,0.2187,0.12452,30.87,-363.610844,-363.602528,-363.601584,-363.644097,9
35651,C#CC1CNC(=N1)C#C,2.9398,82.29,-0.2328,-0.0295,0.2033,0.111923,31.361,-379.606992,-379.598604,-379.597659,-379.640145,9
35652,C#CC1CNC(=N1)C#N,4.7541,76.06,-0.2564,-0.0549,0.2015,0.101471,29.429,-395.707858,-395.699784,-395.69884,-395.740898,9
35653,C#CC1COC(=N1)C#C,1.3462,78.17,-0.2569,-0.0372,0.2196,0.099333,30.196,-399.484696,-399.476353,-399.475408,-399.518536,9
35654,C#CC1COC(=N1)C#N,4.7247,71.9,-0.2844,-0.064,0.2204,0.088897,28.246,-415.583562,-415.575552,-415.574608,-415.617278,9
35655,C#CC1NCC(=C1)C#N,3.5767,80.47,-0.256,-0.052,0.204,0.11316,30.245,-379.643723,-379.635456,-379.634512,-379.677195,9
35656,C#CC1OCC(=C1)C#C,1.3999,83.85,-0.2427,-0.0334,0.2093,0.11036,31.494,-383.419927,-383.411391,-383.410447,-383.453539,9
35657,C#CC1OCC(=C1)C#N,2.9531,77.18,-0.2727,-0.0592,0.2135,0.100165,29.308,-399.523083,-399.514925,-399.513981,-399.556529,9
35658,N#CC1CCC(=C1)C#N,3.5762,78.92,-0.2859,-0.064,0.2219,0.114271,28.796,-379.716866,-379.708908,-379.707964,-379.749948,9
35659,N#CC1CNC(=N1)C#N,5.1137,70.57,-0.2741,-0.0715,0.2027,0.091107,27.44,-411.812502,-411.80476,-411.803816,-411.845399,9
35660,N#CC1NCC(=C1)C#N,4.1685,75.31,-0.2627,-0.0683,0.1945,0.102364,28.474,-395.749741,-395.741707,-395.740762,-395.783236,9
35661,N#CC1OCC(=C1)C#N,2.6973,71.63,-0.2932,-0.0777,0.2155,0.08981,27.33,-415.626637,-415.618842,-415.617898,-415.659788,9
35662,C#CC1CC(CO1)C#N,3.485,74.57,-0.2783,0.0173,0.2956,0.124489,30.52,-400.728463,-400.720041,-400.719097,-400.762547,9
35663,C#CC1CCC(C1)C#C,0.501,88.39,-0.2538,0.0458,0.2996,0.158524,34.529,-348.704176,-348.695069,-348.694124,-348.739355,9
35664,C#CC1CCC(C1)C#N,3.7574,82.75,-0.2706,0.0279,0.2984,0.148408,32.327,-364.812727,-364.804018,-364.803073,-364.847516,9
35665,C#CC1CCC(N1)C#N,4.2931,78.24,-0.255,0.0163,0.2713,0.137119,31.494,-380.849558,-380.840964,-380.840019,-380.884054,9
35666,C#CC1CCC(O1)C#C,1.8043,79.95,-0.2594,0.0251,0.2845,0.13436,32.752,-384.621218,-384.612478,-384.611534,-384.655213,9
35667,C#CC1CCC(O1)C#N,4.2018,74.58,-0.2787,0.007,0.2858,0.124064,30.692,-400.727875,-400.719495,-400.718551,-400.761631,9
35668,C#CC1CNC(C1)C#N,2.7374,78.48,-0.2463,0.0209,0.2672,0.13693,31.779,-380.849849,-380.841174,-380.84023,-380.884051,9
35669,C#CC1COC(C1)C#C,1.2179,80.3,-0.2586,0.0319,0.2906,0.134454,32.801,-384.62152,-384.612646,-384.611702,-384.655873,9
35670,C#CC1COC(C1)C#N,3.8361,74.98,-0.2784,0.0131,0.2914,0.124129,30.784,-400.727777,-400.719262,-400.718318,-400.761793,9
35671,C#CC1COC(O1)C#C,1.3311,72.93,-0.269,0.0171,0.2861,0.110449,30.987,-420.540738,-420.532247,-420.531303,-420.574852,9
35672,C#CC1COC(O1)C#N,3.7225,67.73,-0.2853,-0.0015,0.2838,0.10002,29.055,-436.645231,-436.637067,-436.636122,-436.679056,9
35673,C#CC1OCC(O1)C#N,4.1806,67.67,-0.2881,-0.0017,0.2865,0.10013,28.937,-436.645814,-436.63771,-436.636765,-436.679436,9
35674,N#CC1CCC(C1)C#N,0.3247,75.91,-0.3248,0.0115,0.3364,0.138213,30.03,-380.919033,-380.910753,-380.909809,-380.95366,9
35675,N#CC1CCC(N1)C#N,1.9794,72.91,-0.2729,0.0024,0.2753,0.126558,29.686,-396.955959,-396.947707,-396.946763,-396.990249,9
35676,N#CC1CCC(O1)C#N,2.4851,69.29,-0.3111,-0.0116,0.2995,0.113715,28.684,-416.832761,-416.82473,-416.823786,-416.866291,9
35677,N#CC1CNC(C1)C#N,1.3842,74.12,-0.272,0.0005,0.2725,0.126878,29.562,-396.95473,-396.946487,-396.945543,-396.989604,9
35678,N#CC1COC(C1)C#N,1.8691,69.5,-0.302,-0.0021,0.2999,0.113908,28.665,-416.833092,-416.824907,-416.823963,-416.867444,9
35679,N#CC1COC(O1)C#N,1.5744,62.53,-0.3234,-0.021,0.3024,0.089649,27.053,-452.748276,-452.740486,-452.739542,-452.781684,9
35680,C#CC1CCC11CCC1,0.658,88.66,-0.2505,0.0471,0.2976,0.182309,34.248,-349.9036,-349.894854,-349.89391,-349.936948,9
35681,C#CC1CCC11CCO1,1.4389,81.49,-0.2377,0.0441,0.2818,0.158416,32.651,-385.831985,-385.823414,-385.82247,-385.865481,9
35682,C#CC1CCC11COC1,1.9957,81.1,-0.244,0.0386,0.2826,0.158413,32.459,-385.821,-385.812371,-385.811427,-385.854787,9
35683,C#CC1COC11CCC1,1.1302,81.03,-0.2452,0.0366,0.2818,0.158333,32.628,-385.829767,-385.821225,-385.82028,-385.863295,9
35684,C#CC1COC11COC1,2.1928,73.75,-0.2515,0.0291,0.2806,0.134412,30.855,-421.745071,-421.736672,-421.735728,-421.778815,9
35685,C#CC1OCC11CCC1,2.0304,81.06,-0.2509,0.0194,0.2703,0.158173,32.522,-385.820448,-385.811798,-385.810853,-385.854412,9
35686,C#CC1OCC11CCO1,2.5033,74.14,-0.2479,0.0142,0.2621,0.134333,30.924,-421.746791,-421.738404,-421.73746,-421.780431,9
35687,C#CC1OCC11COC1,0.1308,73.67,-0.2551,0.0094,0.2646,0.13446,30.653,-421.737415,-421.729002,-421.728058,-421.771321,9
35688,N#CC1CCC11CCC1,4.0797,83.16,-0.2871,0.0269,0.314,0.172161,32.099,-366.012437,-366.004048,-366.003103,-366.04568,9
35689,N#CC1CCC11CCO1,3.5328,76.14,-0.2585,0.0235,0.2819,0.148336,30.475,-401.940222,-401.932054,-401.93111,-401.973424,9
35690,N#CC1CCC11COC1,4.4707,75.72,-0.2567,0.0175,0.2741,0.148193,30.337,-401.928406,-401.920122,-401.919178,-401.962128,9
35691,N#CC1CNC11COC1,4.7519,72.3,-0.2496,0.0174,0.2671,0.136765,29.7,-417.968997,-417.960869,-417.959925,-418.002398,9
35692,N#CC1COC11CCC1,2.8545,75.81,-0.2625,0.015,0.2775,0.148061,30.536,-401.936776,-401.928574,-401.92763,-401.970225,9
35693,N#CC1COC11COC1,3.3219,68.63,-0.2648,0.0067,0.2715,0.124139,28.769,-437.850601,-437.842549,-437.841605,-437.884235,9
35694,N#CC1NCC11CCC1,4.5917,79.64,-0.25,0.0134,0.2634,0.160719,31.35,-382.047921,-382.03962,-382.038675,-382.081163,9
35695,N#CC1NCC11CCN1,3.7049,76.52,-0.2385,0.0105,0.2491,0.149434,30.713,-398.091751,-398.083612,-398.082668,-398.124719,9
35696,N#CC1NCC11CCO1,3.6593,72.65,-0.2568,0.0093,0.2661,0.136909,29.729,-417.974715,-417.966654,-417.965709,-418.007847,9
35697,N#CC1NCC11COC1,4.8432,72.3,-0.2599,0.0032,0.2631,0.136855,29.554,-417.963784,-417.955648,-417.954704,-417.997264,9
35698,N#CC1OCC11CCC1,4.458,75.59,-0.2767,-0.0018,0.2749,0.147985,30.465,-401.926212,-401.917936,-401.916992,-401.959876,9
35699,N#CC1OCC11CCN1,3.715,72.68,-0.2465,-0.0051,0.2414,0.136682,29.839,-417.969543,-417.961443,-417.960499,-418.002859,9
35700,N#CC1OCC11CCO1,3.8291,68.82,-0.2716,-0.0078,0.2637,0.124028,28.907,-437.851853,-437.843804,-437.84286,-437.885357,9
35701,N#CC1OCC11COC1,3.5899,68.31,-0.2686,-0.0127,0.2559,0.124099,28.672,-437.841777,-437.833691,-437.832747,-437.875529,9
35702,C#CC1CCC1C1CC1,0.6351,88.71,-0.2499,0.0503,0.3002,0.182109,34.741,-349.897634,-349.888591,-349.887646,-349.931737,9
35703,C#CC1CCC1C1CO1,1.8671,81.08,-0.2554,0.0457,0.3011,0.158314,32.859,-385.819661,-385.810963,-385.810019,-385.853364,9
35704,C#CC1CCC1N1CC1,1.2996,85.74,-0.2308,0.0497,0.2806,0.170179,33.76,-365.932326,-365.923488,-365.922544,-365.966038,9
35705,C#CC1COC1C1CC1,1.2533,81.51,-0.249,0.0407,0.2897,0.158208,33.005,-385.82001,-385.81111,-385.810166,-385.854562,9
35706,C#CC1COC1C1CN1,1.9288,76.95,-0.2405,0.0366,0.2771,0.147271,31.795,-401.860005,-401.851342,-401.850398,-401.894306,9
35707,C#CC1COC1C1CO1,1.5341,73.53,-0.2519,0.0368,0.2886,0.1346,31.002,-421.740556,-421.732157,-421.731213,-421.77396,9
35708,C#CC1OCC1C1CC1,2.0038,80.98,-0.2523,0.0235,0.2758,0.158218,32.95,-385.81538,-385.806491,-385.805547,-385.849928,9
35709,C#CC1OCC1C1CO1,3.0569,73.52,-0.2544,0.0187,0.2732,0.134352,31.045,-421.73554,-421.727002,-421.726058,-421.769588,9
35710,C#CC1OCC1N1CC1,2.7727,78.32,-0.2417,0.0227,0.2645,0.14617,31.972,-401.848101,-401.839364,-401.838419,-401.882601,9
35711,N#CC1CCC1C1CC1,3.9547,83.44,-0.2794,0.0321,0.3116,0.17193,32.596,-366.006943,-365.998245,-365.997301,-366.040965,9
35712,N#CC1CCC1C1CN1,5.3635,79.1,-0.2506,0.0244,0.275,0.160954,31.485,-382.042428,-382.034035,-382.033091,-382.075928,9
35713,N#CC1CCC1C1CO1,4.8354,75.71,-0.278,0.0249,0.3029,0.148223,30.681,-401.927679,-401.919376,-401.918432,-401.961153,9
35714,N#CC1CCC1N1CC1,4.4092,80.48,-0.2455,0.0298,0.2753,0.159993,31.623,-382.041629,-382.033135,-382.032191,-382.075289,9
35715,N#CC1CCN1C1CC1,3.2966,80.64,-0.237,0.0203,0.2573,0.15996,31.812,-382.042786,-382.034204,-382.033259,-382.076609,9
35716,N#CC1CNC1C1CN1,6.1135,75.95,-0.2434,0.0239,0.2673,0.149774,30.558,-398.085878,-398.077554,-398.07661,-398.119551,9
35717,N#CC1CNC1C1CO1,5.3967,72.26,-0.2456,0.0214,0.2671,0.136863,29.947,-417.963916,-417.955685,-417.954741,-417.997474,9
35718,N#CC1COC1C1CC1,2.9171,76.5,-0.2661,0.0197,0.2858,0.147977,30.897,-401.927396,-401.918868,-401.917924,-401.961683,9
35719,N#CC1COC1C1CN1,4.3872,72.06,-0.2522,0.0136,0.2658,0.136964,29.731,-417.965647,-417.957332,-417.956387,-417.999865,9
35720,N#CC1COC1C1CO1,3.8524,68.5,-0.2686,0.0142,0.2828,0.124281,28.94,-437.846817,-437.838759,-437.837815,-437.880119,9
35721,N#CC1NCC1C1CC1,4.4461,79.79,-0.2494,0.0171,0.2666,0.160551,31.854,-382.042799,-382.034214,-382.03327,-382.076692,9
35722,N#CC1NCC1C1CN1,5.8801,75.79,-0.2454,0.0099,0.2553,0.1498,30.554,-398.079545,-398.071361,-398.070417,-398.112718,9
35723,N#CC1NCC1C1CO1,5.576,72.39,-0.2503,0.0113,0.2616,0.136685,29.977,-417.961345,-417.95309,-417.952146,-417.994975,9
35724,N#CC1NCC1N1CC1,5.1704,77.03,-0.2403,0.0172,0.2575,0.14859,30.887,-398.075238,-398.066851,-398.065907,-398.108824,9
35725,N#CC1OCC1C1CC1,4.2825,75.8,-0.2776,0.002,0.2796,0.147918,30.939,-401.921632,-401.913092,-401.912148,-401.955906,9
35726,N#CC1OCC1C1CN1,5.1493,71.75,-0.2575,-0.0049,0.2526,0.136707,29.843,-417.956808,-417.948489,-417.947545,-417.991201,9
35727,N#CC1OCC1C1CO1,5.633,68.32,-0.28,-0.0034,0.2766,0.124024,29.045,-437.840321,-437.83213,-437.831185,-437.874175,9
35728,N#CC1OCC1N1CC1,5.2379,73.19,-0.2567,0.0012,0.2579,0.135913,29.948,-417.954292,-417.945925,-417.944981,-417.988421,9
35729,C#CC1CC2(CC2)CO1,1.7095,80.14,-0.2498,0.0403,0.2902,0.158876,32.595,-385.842041,-385.833503,-385.832559,-385.875897,9
35730,C#CC1CC2(CN2)CO1,2.3013,76.52,-0.248,0.036,0.284,0.14768,31.667,-401.883227,-401.874896,-401.873952,-401.91687,9
35731,C#CC1CC2(CO2)CO1,1.6328,73.09,-0.2614,0.0331,0.2946,0.134822,30.979,-421.766525,-421.758315,-421.757371,-421.799967,9
35732,C#CC1CCC2(CC2)C1,0.7248,89.17,-0.2531,0.0581,0.3112,0.182882,34.3,-349.925999,-349.917183,-349.916239,-349.960855,9
35733,C#CC1CCC2(CC2)O1,1.5541,81.08,-0.2301,0.0399,0.2699,0.158533,32.848,-385.84567,-385.837185,-385.836241,-385.879932,9
35734,C#CC1CCC2(CO2)C1,1.7627,81.66,-0.2565,0.0527,0.3092,0.15879,32.736,-385.852094,-385.843612,-385.842668,-385.885754,9
35735,C#CC1COC2(CC2)C1,0.8598,82.09,-0.2354,0.0489,0.2843,0.158836,32.811,-385.846348,-385.837864,-385.83692,-385.880147,9
35736,C#CC1OCC2(CC2)O1,1.4805,73.08,-0.2475,0.0328,0.2802,0.134597,31.105,-421.765639,-421.757357,-421.756413,-421.799577,9
35737,N#CC1CC2(CC2)CN1,4.2387,79.94,-0.2503,0.021,0.2713,0.161569,31.389,-382.069349,-382.061108,-382.060164,-382.103488,9
35738,N#CC1CC2(CC2)CO1,4.188,75.26,-0.273,0.0213,0.2943,0.148602,30.573,-401.949582,-401.941418,-401.940474,-401.982987,9
35739,N#CC1CC2(CN2)CN1,3.7847,75.37,-0.2475,0.0274,0.2749,0.150196,30.526,-398.112586,-398.104501,-398.103557,-398.146126,9
35740,N#CC1CC2(CN2)CO1,4.8494,71.74,-0.2616,0.0165,0.2781,0.137296,29.695,-417.989722,-417.981717,-417.980773,-418.023073,9
35741,N#CC1CC2(CO2)CN1,4.3418,71.88,-0.2538,0.0249,0.2787,0.137328,29.826,-417.995935,-417.987959,-417.987014,-418.029305,9
35742,N#CC1CC2(CO2)CO1,5.0108,68.19,-0.2812,0.0126,0.2938,0.124465,28.995,-437.872291,-437.864408,-437.863464,-437.905575,9
35743,N#CC1CCC2(CC2)C1,4.2633,83.69,-0.2806,0.0386,0.3192,0.172838,32.14,-366.034899,-366.026472,-366.025528,-366.068824,9
35744,N#CC1CCC2(CC2)N1,3.2922,79.75,-0.2315,0.0274,0.2589,0.161194,31.668,-382.073252,-382.065003,-382.064059,-382.107039,9
35745,N#CC1CCC2(CC2)O1,4.0882,75.99,-0.2495,0.0206,0.2702,0.148203,30.832,-401.952828,-401.944688,-401.943744,-401.986755,9
35746,N#CC1CCC2(CN2)C1,5.0376,80.04,-0.2534,0.0347,0.2881,0.161538,31.241,-382.076176,-382.067976,-382.067032,-382.109986,9
35747,N#CC1CCC2(CO2)C1,4.4601,76.29,-0.2736,0.0327,0.3063,0.148662,30.583,-401.960178,-401.952081,-401.951136,-401.993635,9
35748,N#CC1COC2(CC2)C1,3.1398,76.58,-0.2546,0.0293,0.2839,0.148702,30.648,-401.953955,-401.945853,-401.944909,-401.987862,9
35749,N#CC1OCC2(CC2)O1,3.7154,68.27,-0.2721,0.0137,0.2858,0.124268,29.166,-437.87115,-437.863238,-437.862294,-437.90433,9
35750,C#CC1CCC2CC1C2,0.7195,86.75,-0.2549,0.0538,0.3087,0.185161,32.166,-349.922477,-349.914665,-349.913721,-349.954461,9
35751,C#CC1CCC2CC1O2,2.089,79.72,-0.2376,0.0537,0.2913,0.16086,30.804,-385.847662,-385.840017,-385.839073,-385.879612,9
35752,C#CC1COC2CC1C2,1.1234,80.39,-0.2419,0.0471,0.289,0.160763,30.896,-385.839907,-385.832282,-385.831338,-385.871799,9
35753,C#CC1COC2CN1C2,0.4046,77.09,-0.2182,0.034,0.2522,0.148869,30.101,-401.863719,-401.856221,-401.855276,-401.895507,9
35754,C#CC1NCC2CC1O2,2.6293,76.24,-0.2166,0.0419,0.2585,0.149336,30.292,-401.881449,-401.873907,-401.872963,-401.913301,9
35755,C#CC1OCC2CC1C2,1.4973,80.11,-0.2544,0.037,0.2914,0.160704,30.696,-385.840371,-385.832751,-385.831807,-385.872314,9
35756,C#CC1OCC2CC1O2,1.4898,73.03,-0.2406,0.0364,0.277,0.136508,29.281,-421.762741,-421.755335,-421.754391,-421.794536,9
35757,N#CC1CCC2CC1C2,4.1187,81.39,-0.2942,0.0354,0.3296,0.174964,30.054,-366.032003,-366.024551,-366.023607,-366.063831,9
35758,N#CC1CCC2CC1O2,5.3616,74.45,-0.2575,0.035,0.2925,0.150696,28.671,-401.956385,-401.949121,-401.948176,-401.988135,9
35759,N#CC1CCC2CN1C2,4.6134,78.04,-0.2283,0.0255,0.2538,0.162881,29.396,-382.05589,-382.048484,-382.04754,-382.087817,9
35760,N#CC1CNC2CN1C2,4.876,75.33,-0.2186,0.0195,0.2382,0.15153,28.872,-398.092456,-398.08521,-398.084266,-398.124114,9
35761,N#CC1COC2CC1C2,3.4134,75.09,-0.2585,0.027,0.2855,0.150541,28.798,-401.94769,-401.940429,-401.939485,-401.979408,9
35762,N#CC1COC2CN1C2,3.8032,71.75,-0.2375,0.013,0.2505,0.138595,28.05,-417.970328,-417.963184,-417.96224,-418.001952,9
35763,N#CC1NCC2CC1C2,4.916,77.87,-0.2399,0.0247,0.2646,0.163262,29.739,-382.067368,-382.059925,-382.058981,-382.099251,9
35764,N#CC1NCC2CC1N2,6.1424,74.74,-0.2293,0.0277,0.2569,0.151858,29.063,-398.104114,-398.0968,-398.095856,-398.135876,9
35765,N#CC1NCC2CC1O2,6.0725,70.99,-0.2351,0.0233,0.2584,0.138944,28.378,-417.989664,-417.98242,-417.981476,-418.021416,9
35766,N#CC1OCC2CC1C2,4.249,74.83,-0.2787,0.0173,0.2959,0.150419,28.679,-401.947734,-401.940452,-401.939508,-401.979525,9
35767,N#CC1OCC2CC1N2,5.4607,71.66,-0.2456,0.0208,0.2664,0.139039,27.991,-417.984315,-417.977171,-417.976227,-418.015963,9
35768,N#CC1OCC2CC1O2,5.0264,67.86,-0.2604,0.0157,0.276,0.126207,27.262,-437.869199,-437.862144,-437.8612,-437.900812,9
35769,C#CC1CC2CC2CO1,1.601,81.29,-0.2489,0.0372,0.2861,0.160147,31.746,-385.84389,-385.835875,-385.834931,-385.876362,9
35770,C#CC1CC2NC2CO1,2.8818,78.12,-0.2463,0.0386,0.2849,0.148648,30.945,-401.885022,-401.877144,-401.8762,-401.917377,9
35771,C#CC1CC2OC2CO1,2.4423,74.22,-0.2587,0.0319,0.2906,0.135776,30.189,-421.769292,-421.761499,-421.760555,-421.801618,9
35772,C#CC1CCC2CC2C1,0.8107,87.84,-0.2519,0.0603,0.3122,0.184259,33.427,-349.927632,-349.919303,-349.918359,-349.960349,9
35773,C#CC1CCC2CC2O1,1.6959,81.44,-0.2433,0.0394,0.2828,0.15956,32.098,-385.842227,-385.834099,-385.833155,-385.874809,9
35774,C#CC1CCC2OC2C1,1.6728,80.68,-0.2569,0.0545,0.3115,0.160207,31.757,-385.857799,-385.849748,-385.848804,-385.890306,9
35775,C#CC1CN2CC2CO1,0.5127,78.36,-0.2241,0.0284,0.2525,0.148281,30.834,-401.875926,-401.868031,-401.867087,-401.908376,9
35776,C#CC1COC2CC2C1,1.1175,80.63,-0.2299,0.0509,0.2808,0.160096,32.01,-385.841276,-385.833183,-385.832239,-385.873834,9
35777,C#CC1COC2CC2N1,1.0357,77.39,-0.2126,0.0393,0.2519,0.148296,31.65,-401.877658,-401.86961,-401.868666,-401.91018,9
35778,C#CC1COC2CC2O1,0.3506,74.43,-0.2335,0.027,0.2605,0.135304,30.686,-421.753814,-421.745907,-421.744963,-421.786246,9
35779,C#CC1OCC2CC2O1,1.959,74.36,-0.2557,0.0343,0.29,0.135746,30.244,-421.763853,-421.756104,-421.75516,-421.796087,9
35780,N#CC1CC2CC2CN1,4.6728,79.04,-0.2418,0.0275,0.2692,0.162594,30.744,-382.071977,-382.064131,-382.063187,-382.10443,9
35781,N#CC1CC2CC2CO1,4.9067,75.93,-0.2724,0.0159,0.2884,0.149884,29.702,-401.950322,-401.94266,-401.941716,-401.982621,9
35782,N#CC1CC2NC2CN1,4.4407,74.79,-0.2436,0.0356,0.2792,0.151565,29.686,-398.114512,-398.106864,-398.10592,-398.146673,9
35783,N#CC1CC2NC2CO1,6.0036,72.77,-0.2612,0.0173,0.2785,0.13837,28.903,-417.991385,-417.98386,-417.982916,-418.023566,9
35784,N#CC1CC2OC2CN1,4.4347,71.9,-0.2515,0.0218,0.2733,0.138608,29.001,-418.000792,-417.993239,-417.992295,-418.03301,9
35785,N#CC1CC2OC2CO1,4.8466,68.94,-0.2823,0.0099,0.2922,0.125476,28.167,-437.874765,-437.86732,-437.866376,-437.906921,9
35786,N#CC1CCC2CC2C1,4.2999,82.42,-0.2794,0.0411,0.3205,0.174117,31.295,-366.036744,-366.028785,-366.027841,-366.06929,9
35787,N#CC1CCC2CC2N1,4.3791,79.11,-0.2333,0.0286,0.2619,0.162374,30.939,-382.072375,-382.06448,-382.063536,-382.104826,9
35788,N#CC1CCC2CC2O1,4.9434,76.03,-0.2638,0.0185,0.2822,0.149308,30.04,-401.948696,-401.940929,-401.939985,-401.981093,9
35789,N#CC1CCC2CN2C1,3.9485,79.46,-0.235,0.0345,0.2695,0.162205,30.447,-382.068573,-382.060722,-382.059778,-382.101082,9
35790,N#CC1CCC2NC2C1,5.2576,79.2,-0.257,0.0418,0.2987,0.162875,30.392,-382.081861,-382.074086,-382.073142,-382.114242,9
35791,N#CC1CCC2OC2C1,4.198,75.34,-0.2772,0.0347,0.3119,0.150037,29.639,-401.966105,-401.958423,-401.957479,-401.998434,9
35792,N#CC1CCN2CC2C1,3.0245,79.29,-0.237,0.0357,0.2727,0.162223,30.438,-382.069057,-382.06123,-382.060285,-382.101504,9
35793,N#CC1CN2CC2CN1,4.0105,76.15,-0.2308,0.019,0.2499,0.150679,29.856,-398.103272,-398.095546,-398.094602,-398.13568,9
35794,N#CC1CN2CC2CO1,4.0331,73.06,-0.2417,0.0062,0.2479,0.13796,28.823,-417.981233,-417.973679,-417.972735,-418.01353,9
35795,N#CC1CNC2CC2N1,3.8259,76.02,-0.2148,0.0239,0.2387,0.15093,30.465,-398.106565,-398.098778,-398.097834,-398.138921,9
35796,N#CC1CNC2CC2O1,4.6426,72.94,-0.2277,0.0133,0.241,0.137879,29.539,-417.981873,-417.974224,-417.97328,-418.014145,9
35797,N#CC1COC2CC2C1,3.7374,75.34,-0.2473,0.0303,0.2777,0.149898,29.903,-401.948979,-401.941258,-401.940314,-401.981342,9
35798,N#CC1COC2CC2N1,3.4519,72.14,-0.2313,0.0177,0.249,0.137979,29.616,-417.98362,-417.975922,-417.974978,-418.015971,9
35799,N#CC1COC2CC2O1,3.8621,69.12,-0.2522,0.0047,0.2569,0.124939,28.684,-437.858539,-437.85098,-437.850036,-437.890797,9
35800,N#CC1OCC2CC2O1,5.5633,69.06,-0.2762,0.0128,0.289,0.125365,28.284,-437.867963,-437.860548,-437.859604,-437.900032,9
35801,C#CC1CCC2CCC12,0.7997,87.24,-0.253,0.0583,0.3112,0.184185,32.755,-349.929816,-349.921629,-349.920685,-349.962536,9
35802,C#CC1CCC2COC12,2.2604,80.56,-0.2426,0.0555,0.2981,0.160416,30.98,-385.852966,-385.845057,-385.844113,-385.885426,9
35803,C#CC1CCC2OCC12,1.4913,80.07,-0.2464,0.0519,0.2983,0.160407,31.023,-385.854576,-385.846675,-385.845731,-385.887006,9
35804,C#CC1COC2CCC12,1.0198,79.93,-0.2464,0.0495,0.2959,0.160148,31.222,-385.851436,-385.843443,-385.842498,-385.884271,9
35805,C#CC1COC2COC12,0.9168,73.3,-0.2486,0.0459,0.2945,0.136435,29.423,-421.772499,-421.764831,-421.763886,-421.804841,9
35806,C#CC1OCC2CCC12,1.6931,80.56,-0.2531,0.0361,0.2891,0.15998,31.089,-385.847518,-385.8395,-385.838556,-385.880618,9
35807,C#CC1OCC2COC12,1.7638,72.17,-0.2556,0.0319,0.2876,0.136405,29.278,-421.762872,-421.755115,-421.754171,-421.79588,9
35808,C#CC1OCC2OCC12,1.4596,72.09,-0.2533,0.0289,0.2822,0.136438,29.28,-421.763742,-421.756029,-421.755085,-421.796521,9
35809,N#CC1CCC2CCC12,4.2488,81.83,-0.2974,0.0394,0.3368,0.174062,30.603,-366.039073,-366.031259,-366.030315,-366.071629,9
35810,N#CC1CCC2CCN12,4.3914,78.58,-0.2311,0.0246,0.2558,0.162123,29.872,-382.072129,-382.064368,-382.063424,-382.104685,9
35811,N#CC1CCC2COC12,5.655,75.21,-0.2638,0.0353,0.2991,0.150279,28.841,-401.961314,-401.953788,-401.952843,-401.993581,9
35812,N#CC1CCC2OCC12,3.7799,74.8,-0.2603,0.0321,0.2924,0.150238,28.892,-401.96274,-401.955214,-401.954269,-401.994988,9
35813,N#CC1CCN2CCC12,3.1718,78.7,-0.2276,0.0342,0.2618,0.162544,29.648,-382.074136,-382.066482,-382.065538,-382.106581,9
35814,N#CC1CNC2CNC12,4.8791,75.85,-0.2328,0.0404,0.2731,0.151502,29.37,-398.119937,-398.112358,-398.111414,-398.152175,9
35815,N#CC1CNC2COC12,5.4695,71.96,-0.2507,0.0323,0.2831,0.139018,28.245,-418.000493,-417.993086,-417.992142,-418.032671,9
35816,N#CC1COC2CCC12,3.1294,74.71,-0.266,0.0296,0.2956,0.149974,29.102,-401.959257,-401.951643,-401.950699,-401.991874,9
35817,N#CC1COC2CNC12,4.0386,72.0,-0.2434,0.0332,0.2766,0.138725,28.431,-417.999604,-417.992147,-417.991203,-418.031789,9
35818,N#CC1COC2COC12,4.2691,68.16,-0.2724,0.0246,0.297,0.126222,27.322,-437.879383,-437.872092,-437.871148,-437.911521,9
35819,N#CC1NCC2CCC12,4.9112,77.87,-0.2492,0.0217,0.2708,0.162681,30.017,-382.070175,-382.062415,-382.061471,-382.102978,9
35820,N#CC1NCC2CNC12,5.8541,75.03,-0.236,0.0283,0.2643,0.151322,29.347,-398.10976,-398.102111,-398.101167,-398.142343,9
35821,N#CC1NCC2COC12,5.9107,70.65,-0.2522,0.019,0.2713,0.138788,28.248,-417.989549,-417.982016,-417.981072,-418.022388,9
35822,N#CC1NCC2OCC12,5.151,70.49,-0.2502,0.0137,0.264,0.138818,28.255,-417.990017,-417.98251,-417.981566,-418.022718,9
35823,N#CC1OCC2CCC12,3.9906,73.74,-0.28,0.0157,0.2957,0.149924,29.024,-401.950437,-401.942761,-401.941817,-401.983389,9
35824,N#CC1OCC2CNC12,5.3493,71.55,-0.2457,0.0205,0.2662,0.138645,28.327,-417.990206,-417.982692,-417.981747,-418.022739,9
35825,N#CC1OCC2COC12,4.9857,67.14,-0.2734,0.0112,0.2847,0.126066,27.299,-437.869466,-437.862046,-437.861101,-437.902291,9
35826,N#CC1OCC2OCC12,4.1676,67.07,-0.2686,0.0082,0.2768,0.126047,27.306,-437.86985,-437.862435,-437.86149,-437.902576,9
35827,C#CC1=CCCC1C#N,4.0754,84.13,-0.2456,-0.0365,0.2091,0.124511,30.85,-363.612966,-363.604638,-363.603694,-363.646289,9
35828,C#CC1=CCNC1C#N,4.9543,80.48,-0.2457,-0.0396,0.2061,0.112729,30.502,-379.646935,-379.638495,-379.63755,-379.681473,9
35829,C#CC1=CCOC1C#N,4.3367,77.02,-0.2565,-0.048,0.2085,0.100048,29.399,-399.525504,-399.517359,-399.516415,-399.558768,9
35830,C#CC1CCC=C1C#C,1.0349,89.39,-0.2301,-0.0206,0.2095,0.13456,33.105,-347.505097,-347.496381,-347.495437,-347.538515,9
35831,C#CC1CCC=C1C#N,4.6032,83.03,-0.2647,-0.0452,0.2195,0.124467,30.855,-363.61023,-363.601908,-363.600963,-363.643488,9
35832,C#CC1NCC=C1C#N,3.9513,79.27,-0.2558,-0.0498,0.206,0.113104,30.212,-379.643519,-379.635273,-379.634329,-379.676876,9
35833,C#CC1OCC=C1C#C,1.4799,82.12,-0.24,-0.0314,0.2086,0.110301,31.481,-383.419665,-383.411143,-383.410199,-383.453188,9
35834,C#CC1OCC=C1C#N,3.272,75.96,-0.2707,-0.0571,0.2136,0.100105,29.282,-399.52298,-399.514839,-399.513895,-399.556342,9
35835,N#CC1CCC=C1C#N,6.101,77.62,-0.2846,-0.0622,0.2224,0.114307,28.707,-379.715741,-379.707796,-379.706852,-379.748837,9
35836,N#CC1NCC=C1C#N,6.4409,74.12,-0.2723,-0.0663,0.206,0.102607,28.319,-395.748692,-395.740718,-395.739773,-395.782145,9
35837,N#CC1OCC=C1C#N,5.4037,70.8,-0.2914,-0.0749,0.2164,0.089748,27.304,-415.626162,-415.618383,-415.617439,-415.659244,9
35838,C#CC1CCC=CC=C1,0.7976,90.87,-0.2183,-0.0262,0.1921,0.16012,32.63,-348.733065,-348.724673,-348.723729,-348.7664,9
35839,C#CC1OCC=CC=C1,1.3751,84.23,-0.2249,-0.0345,0.1904,0.135594,31.138,-384.646152,-384.638086,-384.637142,-384.67883,9
35840,N#CC1CCC=CC=C1,4.1831,85.33,-0.2337,-0.0413,0.1925,0.149939,30.508,-364.84173,-364.833716,-364.832772,-364.874828,9
35841,N#CC1NCC=CC=C1,3.8949,82.18,-0.2306,-0.0413,0.1894,0.138043,30.044,-380.873521,-380.865623,-380.864679,-380.906297,9
35842,N#CC1OCC=CC=C1,4.8154,78.71,-0.2418,-0.051,0.1908,0.125317,29.083,-400.752381,-400.744674,-400.74373,-400.784872,9
35843,C#CC1CCC=CCC1,0.5926,90.01,-0.2399,0.0168,0.2567,0.183521,34.422,-349.936753,-349.927943,-349.926998,-349.970156,9
35844,C#CC1CCC=CCO1,1.5118,83.86,-0.2467,0.0152,0.2618,0.159056,32.881,-385.850891,-385.842266,-385.841322,-385.884527,9
35845,C#CC1CCN=COC1,1.5621,79.33,-0.2469,0.0101,0.257,0.148206,31.782,-401.917997,-401.909521,-401.908577,-401.951445,9
35846,C#CC1OCC=CCO1,2.3103,77.13,-0.2526,0.0103,0.2629,0.13501,31.192,-421.772296,-421.764006,-421.763062,-421.805396,9
35847,N#CC1CCC=CCC1,4.0832,84.54,-0.2531,0.0037,0.2568,0.173354,32.305,-366.0459,-366.03745,-366.036505,-366.079165,9
35848,N#CC1CCC=CCN1,4.5795,81.39,-0.237,-0.0019,0.2351,0.161745,31.832,-382.080661,-382.072259,-382.071315,-382.114136,9
35849,N#CC1CCC=CCO1,4.7563,78.51,-0.2604,0.0009,0.2613,0.148798,30.835,-401.957804,-401.949534,-401.94859,-401.991246,9
35850,N#CC1CCN=COC1,2.0378,74.12,-0.2616,-0.0044,0.2572,0.137913,29.737,-418.024851,-418.01673,-418.015786,-418.058115,9
35851,N#CC1OCC=CCO1,5.6594,71.86,-0.2683,-0.0045,0.2638,0.124689,29.204,-437.877275,-437.869325,-437.868381,-437.910202,9
35852,C#CC1CCCC11CC1,0.6776,87.41,-0.2545,0.0527,0.3073,0.183024,34.169,-349.924384,-349.915704,-349.91476,-349.958327,9
35853,C#CC1CCCC11CO1,1.3822,79.93,-0.2518,0.0442,0.296,0.158922,32.629,-385.851205,-385.842714,-385.84177,-385.884921,9
35854,C#CC1CCOC11CC1,1.0987,80.88,-0.2342,0.0465,0.2807,0.158777,32.857,-385.846158,-385.837558,-385.836613,-385.879787,9
35855,C#CC1COCC11CC1,1.497,80.6,-0.2461,0.0481,0.2942,0.159053,32.498,-385.84114,-385.832629,-385.831685,-385.875236,9
35856,C#CC1COCC11CN1,1.7687,77.02,-0.2432,0.0397,0.2829,0.147881,31.593,-401.882464,-401.874139,-401.873195,-401.916055,9
35857,C#CC1COCC11CO1,1.9213,73.39,-0.2488,0.0412,0.2901,0.135103,30.94,-421.767215,-421.759046,-421.758101,-421.800365,9
35858,C#CC1OCCC11CC1,1.5866,80.25,-0.255,0.0359,0.2909,0.159052,32.535,-385.841685,-385.833234,-385.83229,-385.875736,9
35859,C#CC1OCCC11CN1,1.4341,76.63,-0.2467,0.0319,0.2785,0.147844,31.629,-401.882937,-401.874595,-401.873651,-401.916639,9
35860,C#CC1OCCC11CO1,2.3746,72.73,-0.2591,0.0302,0.2893,0.134998,30.953,-421.766628,-421.758417,-421.757473,-421.799954,9
35861,C#CC1OCOC11CC1,1.2723,73.42,-0.2544,0.0251,0.2795,0.134821,31.102,-421.765982,-421.757784,-421.756839,-421.799212,9
35862,N#CC1CCCC11CC1,4.0101,82.14,-0.2839,0.0345,0.3184,0.172838,32.04,-366.033989,-366.02566,-366.024716,-366.067776,9
35863,N#CC1CCCC11CN1,2.8076,78.71,-0.2567,0.0253,0.2821,0.161548,31.171,-382.075087,-382.066894,-382.06595,-382.108852,9
35864,N#CC1CCCC11CO1,2.8217,74.91,-0.2762,0.0256,0.3018,0.148692,30.511,-401.959544,-401.95144,-401.950496,-401.993021,9
35865,N#CC1CCOC11CC1,3.0014,75.56,-0.2547,0.027,0.2817,0.14866,30.683,-401.953722,-401.945491,-401.944547,-401.987643,9
35866,N#CC1COCC11CC1,4.2482,75.42,-0.2694,0.0281,0.2975,0.148958,30.337,-401.949399,-401.941329,-401.940385,-401.982792,9
35867,N#CC1COCC11CN1,3.1444,71.98,-0.2638,0.0208,0.2847,0.137661,29.483,-417.989879,-417.981948,-417.981003,-418.023227,9
35868,N#CC1COCC11CO1,2.3175,68.41,-0.2714,0.0203,0.2917,0.124809,28.868,-437.873998,-437.866178,-437.865234,-437.907027,9
35869,N#CC1NCCC11CC1,4.8572,78.52,-0.2505,0.0236,0.2741,0.161588,31.391,-382.068791,-382.060602,-382.059658,-382.102258,9
35870,N#CC1NCCC11CN1,3.4361,75.04,-0.2531,0.0169,0.27,0.150295,30.515,-398.109451,-398.101376,-398.100432,-398.14293,9
35871,N#CC1NCCC11CO1,3.4818,71.22,-0.2542,0.0174,0.2715,0.137359,29.89,-417.993802,-417.985776,-417.984831,-418.027233,9
35872,N#CC1OCCC11CC1,4.1628,75.07,-0.2812,0.016,0.2972,0.148788,30.512,-401.94916,-401.941057,-401.940112,-401.982766,9
35873,N#CC1OCCC11CN1,2.5407,71.65,-0.2642,0.0105,0.2747,0.137449,29.658,-417.989493,-417.981489,-417.980545,-418.02314,9
35874,N#CC1OCCC11CO1,3.1115,67.83,-0.2791,0.009,0.2881,0.124567,28.995,-437.872872,-437.864975,-437.864031,-437.906168,9
35875,N#CC1OCOC11CC1,3.039,68.33,-0.2711,0.0038,0.2749,0.124559,29.041,-437.871491,-437.86366,-437.862716,-437.904532,9
35876,C#CC1CCCC1C#C,0.9879,85.77,-0.2524,0.0449,0.2972,0.158562,34.434,-348.702073,-348.692958,-348.692014,-348.736181,9
35877,C#CC1CCCC1C#N,4.0116,80.79,-0.2698,0.0266,0.2964,0.148321,32.303,-364.810432,-364.801639,-364.800694,-364.844687,9
35878,C#CC1CCNC1C#N,4.7843,77.43,-0.2475,0.019,0.2665,0.136754,31.823,-380.845768,-380.836984,-380.83604,-380.880777,9
35879,C#CC1CCOC1C#C,1.2366,78.53,-0.2559,0.0356,0.2915,0.134598,32.764,-384.619936,-384.611091,-384.610146,-384.653803,9
35880,C#CC1CCOC1C#N,3.8883,73.75,-0.2747,0.0167,0.2914,0.124162,30.778,-400.726307,-400.71776,-400.716816,-400.760204,9
35881,C#CC1COCC1C#C,0.5373,78.77,-0.2568,0.0366,0.2934,0.134796,32.706,-384.61906,-384.610284,-384.609339,-384.653617,9
35882,C#CC1COCC1C#N,2.9825,73.89,-0.2732,0.0174,0.2906,0.124601,30.546,-400.726221,-400.717827,-400.716883,-400.760401,9
35883,C#CC1OCCC1C#N,3.0296,73.49,-0.2772,0.02,0.2972,0.1244,30.617,-400.72701,-400.718528,-400.717584,-400.760785,9
35884,C#CC1OCOC1C#C,1.049,71.4,-0.2596,0.018,0.2776,0.110396,31.078,-420.538953,-420.530374,-420.52943,-420.572986,9
35885,C#CC1OCOC1C#N,2.799,66.36,-0.2844,-0.0052,0.2792,0.100194,28.963,-436.643596,-436.63544,-436.634496,-436.677512,9
35886,N#CC1CCCC1C#N,6.309,75.64,-0.3219,0.0101,0.332,0.138064,30.252,-380.915943,-380.907513,-380.906569,-380.9499,9
35887,N#CC1CCNC1C#N,6.6011,72.39,-0.2692,0.0027,0.2719,0.126565,29.722,-396.95071,-396.942337,-396.941393,-396.984869,9
35888,N#CC1CCOC1C#N,5.3521,68.74,-0.3023,-0.0003,0.302,0.113877,28.742,-416.830306,-416.822104,-416.821159,-416.864053,9
35889,N#CC1CNCC1C#N,6.6917,73.11,-0.2681,0.0032,0.2713,0.126967,29.511,-396.952267,-396.944053,-396.943109,-396.987768,9
35890,N#CC1COCC1C#N,5.2898,69.06,-0.2997,0.0004,0.3001,0.114268,28.532,-416.830038,-416.821987,-416.821043,-416.86417,9
35891,N#CC1OCOC1C#N,4.7688,61.61,-0.3154,-0.0272,0.2882,0.089658,27.055,-452.744777,-452.736903,-452.735959,-452.779845,9
35892,C#CC1CCCC2CC12,0.8824,87.45,-0.2528,0.0616,0.3144,0.18431,33.395,-349.926613,-349.918285,-349.917341,-349.959326,9
35893,C#CC1CCCC2CN12,1.7024,84.27,-0.2234,0.049,0.2724,0.172284,32.573,-365.958898,-365.950709,-365.949765,-365.991469,9
35894,C#CC1CCCC2OC12,2.0546,80.67,-0.2569,0.0532,0.31,0.160182,31.755,-385.856079,-385.847993,-385.847049,-385.888644,9
35895,C#CC1CCOC2CC12,0.9666,80.61,-0.2438,0.0538,0.2976,0.159976,31.949,-385.842976,-385.834892,-385.833948,-385.875516,9
35896,C#CC1COCC2CC12,1.6022,80.22,-0.2461,0.051,0.2972,0.160505,31.537,-385.843309,-385.835342,-385.834397,-385.87576,9
35897,C#CC1COCC2CN12,0.8222,77.11,-0.2241,0.0436,0.2676,0.148403,30.719,-401.87461,-401.866757,-401.865812,-401.906993,9
35898,C#CC1COCC2NC12,2.9128,77.23,-0.2436,0.0524,0.296,0.148947,30.753,-401.883014,-401.875147,-401.874203,-401.915436,9
35899,C#CC1COCC2OC12,2.6665,73.46,-0.2527,0.0469,0.2996,0.136108,29.97,-421.767151,-421.759364,-421.75842,-421.79957,9
35900,C#CC1OCCC2CC12,1.6352,80.99,-0.2483,0.038,0.2863,0.160142,31.738,-385.843115,-385.835087,-385.834143,-385.875582,9
35901,C#CC1OCCC2NC12,2.8234,77.9,-0.243,0.0385,0.2815,0.148662,30.911,-401.883784,-401.8759,-401.874956,-401.916149,9
35902,C#CC1OCCC2OC12,2.5724,74.14,-0.2557,0.0328,0.2885,0.135807,30.147,-421.767545,-421.759739,-421.758794,-421.799913,9
35903,C#CC1OCCN2CC12,0.3108,77.9,-0.2245,0.0283,0.2528,0.148273,30.825,-401.87512,-401.867217,-401.866273,-401.907536,9
35904,C#CC1OCOC2CC12,1.8067,73.7,-0.2541,0.0306,0.2847,0.136074,30.125,-421.765301,-421.75757,-421.756626,-421.79756,9
35905,N#CC1CCCC2CC12,4.3462,82.08,-0.2849,0.0429,0.3278,0.174179,31.25,-366.036028,-366.028076,-366.027132,-366.068562,9
35906,N#CC1CCCC2CN12,4.7086,78.95,-0.2423,0.0295,0.2718,0.16207,30.496,-382.066853,-382.059019,-382.058075,-382.099268,9
35907,N#CC1CCCC2NC12,5.0184,78.42,-0.2579,0.0384,0.2963,0.162785,30.326,-382.079422,-382.071655,-382.070711,-382.111842,9
35908,N#CC1CCCC2OC12,5.2023,75.33,-0.2801,0.0331,0.3132,0.149979,29.648,-401.963991,-401.956275,-401.955331,-401.996377,9
35909,N#CC1CCCN2CC12,3.5969,79.07,-0.2355,0.0331,0.2686,0.162221,30.406,-382.067824,-382.059977,-382.059033,-382.100337,9
35910,N#CC1CCOC2CC12,3.402,75.39,-0.2591,0.0348,0.294,0.149792,29.822,-401.951432,-401.943721,-401.942776,-401.983797,9
35911,N#CC1CNCC2CN12,4.154,75.75,-0.2299,0.0233,0.2532,0.150787,29.854,-398.102961,-398.095235,-398.094291,-398.135326,9
35912,N#CC1CNCC2NC12,5.7047,75.69,-0.2317,0.0406,0.2722,0.151345,29.644,-398.112843,-398.105219,-398.104274,-398.14505,9
35913,N#CC1CNCC2OC12,5.1639,72.08,-0.2419,0.0279,0.2698,0.138672,29.084,-417.999613,-417.991998,-417.991054,-418.031911,9
35914,N#CC1COCC2CC12,4.7273,75.0,-0.2691,0.0319,0.301,0.15034,29.399,-401.952138,-401.94455,-401.943606,-401.984396,9
35915,N#CC1COCC2CN12,4.1987,71.9,-0.2446,0.024,0.2686,0.138118,28.665,-417.981804,-417.974301,-417.973357,-418.01404,9
35916,N#CC1COCC2NC12,5.8763,72.04,-0.2631,0.0334,0.2965,0.138752,28.629,-417.991855,-417.984371,-417.983427,-418.024065,9
35917,N#CC1COCC2OC12,5.8569,68.31,-0.2791,0.0262,0.3053,0.125875,27.875,-437.874512,-437.8671,-437.866156,-437.906735,9
35918,N#CC1NCCC2CC12,4.3259,79.27,-0.2455,0.0285,0.274,0.162789,30.508,-382.072511,-382.064734,-382.06379,-382.104808,9
35919,N#CC1NCCC2NC12,5.8511,74.97,-0.24,0.0259,0.2658,0.151331,29.833,-398.113609,-398.105954,-398.105009,-398.145883,9
35920,N#CC1NCCC2OC12,5.4809,72.4,-0.2506,0.0218,0.2724,0.138307,29.03,-417.995767,-417.988182,-417.987238,-418.027999,9
35921,N#CC1NCCN2CC12,3.646,76.21,-0.2352,0.0187,0.2539,0.150855,29.643,-398.103891,-398.096229,-398.095285,-398.136134,9
35922,N#CC1OCCC2CC12,4.9777,75.66,-0.272,0.0171,0.2891,0.149865,29.697,-401.949933,-401.942256,-401.941312,-401.982237,9
35923,N#CC1OCCC2NC12,5.788,72.58,-0.2631,0.0174,0.2805,0.138374,28.874,-417.99046,-417.982926,-417.981981,-418.022663,9
35924,N#CC1OCCC2OC12,5.8516,68.84,-0.2823,0.0106,0.2928,0.125478,28.138,-437.872823,-437.86536,-437.864416,-437.90503,9
35925,N#CC1OCCN2CC12,3.8177,72.64,-0.2421,0.0062,0.2483,0.137936,28.815,-417.98067,-417.973109,-417.972164,-418.012935,9
35926,N#CC1OCOC2CC12,4.0661,68.54,-0.2721,0.0089,0.281,0.125742,28.105,-437.870838,-437.863453,-437.862508,-437.902942,9
35927,C#CC1CC=CCCO1,1.0126,81.71,-0.2358,0.0153,0.2511,0.159484,32.77,-385.852904,-385.844422,-385.843478,-385.885908,9
35928,C#CC1CCCC=CC1,0.6799,88.38,-0.2357,0.0202,0.2559,0.183655,34.253,-349.93566,-349.926908,-349.925964,-349.968918,9
35929,C#CC1CCCN=CO1,2.1543,78.07,-0.242,0.0126,0.2546,0.148095,31.663,-401.915953,-401.907573,-401.906629,-401.949221,9
35930,C#CC1CCOC=NC1,2.1415,78.15,-0.2401,0.018,0.2581,0.148404,31.601,-401.917376,-401.908997,-401.908053,-401.950555,9
35931,C#CC1CN=COCO1,1.3125,70.8,-0.2492,0.0077,0.2569,0.124631,29.85,-437.840967,-437.832961,-437.832017,-437.873736,9
35932,C#CC1COCC=CC1,1.6109,81.98,-0.2423,0.0108,0.2531,0.159391,32.651,-385.850135,-385.841528,-385.840583,-385.883956,9
35933,C#CC1OCCN=CO1,1.5322,70.99,-0.2495,0.0049,0.2545,0.124326,29.943,-437.8393,-437.831301,-437.830357,-437.872093,9
35934,N#CC1CC=CCCN1,3.2101,80.21,-0.2439,0.0072,0.251,0.162187,31.59,-382.083043,-382.074763,-382.073819,-382.11602800000003,9
35935,N#CC1CC=CCCO1,3.3812,76.74,-0.2521,0.0011,0.2533,0.149092,30.81,-401.960346,-401.952171,-401.951227,-401.99326,9
35936,N#CC1CCCC=CC1,3.9873,83.3,-0.2501,0.0069,0.257,0.173502,32.126,-366.045178,-366.036793,-366.035849,-366.078277,9
35937,N#CC1CCCN=CO1,3.7939,73.23,-0.2569,-0.0023,0.2546,0.137603,29.749,-418.021392,-418.013318,-418.012374,-418.054573,9
35938,N#CC1CCOC=NC1,4.0372,73.18,-0.2569,0.0044,0.2612,0.138149,29.514,-418.025195,-418.017176,-418.016232,-418.058209,9
35939,N#CC1CN=COCO1,2.6105,65.96,-0.2675,-0.0083,0.2593,0.114191,27.895,-453.946042,-453.938364,-453.93742,-453.978651,9
35940,N#CC1COCC=CC1,4.8125,77.08,-0.26,-0.0013,0.2586,0.149206,30.55,-401.958993,-401.950759,-401.949814,-401.99255,9
35941,N#CC1OCCN=CO1,2.5927,66.23,-0.267,-0.0122,0.2548,0.113757,28.102,-453.943131,-453.935425,-453.934481,-453.975808,9
35942,C#CC1CCCCC=C1,0.9899,90.35,-0.2393,0.0143,0.2535,0.183502,34.387,-349.935391,-349.92664,-349.925695,-349.968693,9
35943,C#CC1CCCOC=N1,2.582,79.8,-0.2491,0.0112,0.2603,0.147961,31.808,-401.915317,-401.906878,-401.905933,-401.948915,9
35944,C#CC1CCOCC=C1,1.0399,83.89,-0.247,0.0094,0.2564,0.159417,32.748,-385.850553,-385.841975,-385.841031,-385.88433,9
35945,C#CC1COCCC=C1,1.1082,83.84,-0.2368,0.0103,0.247,0.159663,32.702,-385.853796,-385.845298,-385.844354,-385.887098,9
35946,C#CC1COCOC=N1,1.5933,72.45,-0.2548,0.0047,0.2596,0.124628,29.836,-437.840538,-437.832546,-437.831602,-437.873464,9
35947,C#CC1OCCCC=C1,1.6927,83.82,-0.2472,-0.0007,0.2465,0.159104,32.867,-385.849236,-385.840708,-385.839764,-385.882641,9
35948,C#CC1OCOCC=C1,2.2093,77.18,-0.2571,0.0036,0.2608,0.135337,31.056,-421.771827,-421.76356,-421.762616,-421.805169,9
35949,N#CC1CCCCC=C1,4.5125,84.84,-0.2581,-0.0028,0.2554,0.173343,32.258,-366.044407,-366.036028,-366.035083,-366.077535,9
35950,N#CC1CCCOC=N1,5.4587,74.5,-0.2686,-0.0063,0.2623,0.137757,29.714,-418.023603,-418.01554,-418.014596,-418.05691,9
35951,N#CC1CCOCC=C1,3.9287,78.55,-0.2673,-0.0072,0.2602,0.149215,30.646,-401.958839,-401.950639,-401.949695,-401.992315,9
35952,N#CC1COCCC=C1,4.2374,78.43,-0.256,-0.0072,0.2489,0.14938,30.651,-401.961676,-401.953532,-401.952588,-401.994804,9
35953,N#CC1COCOC=N1,4.319,67.27,-0.2756,-0.0137,0.2619,0.114284,27.825,-453.947175,-453.939529,-453.938585,-453.979913,9
35954,N#CC1NCCCC=C1,4.3122,81.77,-0.2444,-0.0071,0.2374,0.161692,31.659,-382.077483,-382.069189,-382.068245,-382.110754,9
35955,N#CC1OCCCC=C1,5.2238,78.33,-0.2662,-0.0186,0.2475,0.14881,30.824,-401.955942,-401.94775,-401.946806,-401.98932,9
35956,N#CC1OCOCC=C1,4.9956,71.87,-0.2748,-0.014,0.2608,0.124998,29.05,-437.877582,-437.869662,-437.868718,-437.910746,9
35957,C#CC1CCCCCC1,0.9047,91.37,-0.2548,0.0599,0.3147,0.207536,35.836,-351.141565,-351.13243,-351.131486,-351.175205,9
35958,C#CC1CCCCCO1,1.6528,84.98,-0.2482,0.0421,0.2903,0.183088,34.393,-387.058073,-387.049124,-387.04818,-387.091828,9
35959,C#CC1CCCCOC1,1.3211,84.76,-0.2467,0.0536,0.3003,0.183433,34.314,-387.060022,-387.051029,-387.050085,-387.094121,9
35960,C#CC1CCCOCC1,1.2086,84.9,-0.2453,0.0552,0.3005,0.183472,34.276,-387.062158,-387.053323,-387.052379,-387.095494,9
35961,C#CC1CCCOCO1,1.9649,77.85,-0.2566,0.0374,0.294,0.159524,32.494,-422.984131,-422.975506,-422.974562,-423.017913,9
35962,C#CC1CCOCCO1,0.8773,78.31,-0.2472,0.0392,0.2863,0.159048,32.802,-422.977072,-422.968418,-422.967474,-423.010525,9
35963,C#CC1CCOCOC1,1.8475,77.55,-0.2578,0.0485,0.3063,0.159857,32.468,-422.986056,-422.977483,-422.976539,-423.019412,9
35964,C#CC1COCCCO1,1.1078,78.32,-0.2449,0.0378,0.2827,0.159147,32.797,-422.977564,-422.96892,-422.967976,-423.010939,9
35965,C#CC1COCCOC1,1.2721,76.73,-0.2464,0.0498,0.2962,0.159338,32.546,-422.974727,-422.966078,-422.965133,-423.008296,9
35966,C#CC1OCCCCO1,2.458,78.28,-0.2525,0.0398,0.2922,0.159115,32.686,-422.982771,-422.974183,-422.973239,-423.016077,9
35967,C1CCCC(CC1)C#N,4.388,85.94,-0.3079,0.0412,0.3491,0.197406,33.704,-367.251142,-367.242381,-367.241437,-367.284596,9
35968,N#CC1CCCCCN1,4.8362,82.78,-0.2352,0.0326,0.2679,0.185643,33.353,-383.28683,-383.278077,-383.277133,-383.320471,9
35969,N#CC1CCCCCO1,5.0619,79.59,-0.2714,0.0219,0.2933,0.172823,32.349,-403.165415,-403.156807,-403.155863,-403.199064,9
35970,N#CC1CCCCOC1,4.1783,79.43,-0.2671,0.0341,0.3011,0.173213,32.24,-403.168339,-403.159707,-403.158763,-403.202234,9
35971,N#CC1CCCOCC1,4.1546,79.52,-0.2614,0.0363,0.2977,0.173325,32.156,-403.171053,-403.162591,-403.161647,-403.204202,9
35972,N#CC1CCCOCO1,4.4724,72.58,-0.2784,0.0168,0.2952,0.14924,30.462,-439.090472,-439.082205,-439.081261,-439.124019,9
35973,N#CC1CCOCCN1,4.2384,76.27,-0.2384,0.0307,0.269,0.161596,31.753,-419.205953,-419.197517,-419.196573,-419.239221,9
35974,N#CC1CCOCCO1,4.2219,73.01,-0.2653,0.0186,0.2839,0.148808,30.747,-439.08378,-439.075487,-439.074543,-439.11705,9
35975,N#CC1CCOCOC1,3.2768,72.34,-0.277,0.0284,0.3055,0.149605,30.404,-439.093617,-439.085408,-439.084464,-439.126761,9
35976,N#CC1CNCCCO1,4.9333,76.67,-0.2322,0.0193,0.2515,0.1613,32.023,-419.203634,-419.195086,-419.194142,-419.23714,9
35977,N#CC1CNCCOC1,3.6104,76.37,-0.233,0.0311,0.2641,0.162005,31.696,-419.207201,-419.198733,-419.197788,-419.240594,9
35978,N#CC1COCCCN1,4.3986,76.27,-0.2382,0.0271,0.2653,0.161663,31.771,-419.20593,-419.197505,-419.19656,-419.239124,9
35979,N#CC1COCCCO1,4.6007,73.02,-0.2666,0.0168,0.2834,0.148815,30.81,-439.083597,-439.075299,-439.074355,-439.116781,9
35980,C1COCC(CO1)C#N,5.3751,72.21,-0.2672,0.0355,0.3027,0.14926,30.344,-439.083101,-439.074929,-439.073984,-439.116195,9
35981,C1CCOC(OC1)C#N,5.9639,72.98,-0.2788,0.0195,0.2984,0.148801,30.696,-439.08827,-439.080024,-439.07908,-439.121407,9
35982,C#CC#CC#CCC#N,3.5795,106.24,-0.2506,-0.0657,0.1849,0.075473,31.017,-361.148398,-361.139414,-361.13847,-361.183073,9
35983,C#CCC#CC#CC#C,0.8819,111.97,-0.2374,-0.0521,0.1853,0.085744,33.135,-345.043354,-345.033981,-345.033037,-345.078232,9
35984,C#CCC#CC#CC#N,5.7184,101.88,-0.2703,-0.0781,0.1922,0.07567,30.737,-361.141103,-361.132165,-361.13122,-361.17581,9
35985,C(C#CC#CC#N)C#N,4.7007,95.98,-0.2859,-0.0922,0.1937,0.065299,28.735,-377.244442,-377.235862,-377.234918,-377.278949,9
35986,C#CCC#CC1CCC1,0.8275,91.66,-0.2437,0.0383,0.282,0.157809,34.611,-348.680688,-348.671063,-348.670118,-348.717641,9
35987,C#CCC#CC1CCO1,1.4503,83.2,-0.249,0.0197,0.2686,0.133845,32.873,-384.598281,-384.588811,-384.587866,-384.635165,9
35988,C#CCC#CC1COC1,1.2295,83.43,-0.2513,0.0312,0.2825,0.134009,32.799,-384.597287,-384.587844,-384.5869,-384.633793,9
35989,C1CC(C1)C#CCC#N,4.27,86.69,-0.2623,0.0186,0.2809,0.147545,32.51,-364.788213,-364.778952,-364.778008,-364.825448,9
35990,N#CCC#CC1CCO1,2.8404,78.26,-0.2603,0.0033,0.2636,0.12354,30.788,-400.705136,-400.696008,-400.695064,-400.742458,9
35991,C1C(CO1)C#CCC#N,2.4679,78.48,-0.2603,0.011,0.2713,0.123657,30.726,-400.704124,-400.695015,-400.69407,-400.741393,9
35992,C#CCC#CCC1CC1,0.7769,90.06,-0.2467,0.0408,0.2875,0.156944,35.652,-348.676491,-348.666487,-348.665543,-348.714445,9
35993,C#CCC#CCC1CN1,1.419,86.54,-0.2456,0.0352,0.2808,0.145874,34.595,-364.715886,-364.7061,-364.705155,-364.75266,9
35994,C#CCC#CCC1CO1,1.5109,83.32,-0.2508,0.0388,0.2896,0.132922,33.917,-384.598031,-384.58829,-384.587345,-384.635132,9
35995,C#CCC#CCN1CC1,1.2051,85.18,-0.2358,0.0308,0.2666,0.145361,34.543,-364.708327,-364.698579,-364.697635,-364.745546,9
35996,C1CC1CC#CCC#N,4.1209,85.01,-0.2664,0.0209,0.2873,0.146717,33.543,-364.784011,-364.774407,-364.773463,-364.820995,9
35997,N#CCC#CCC1CN1,3.6976,81.62,-0.2537,0.0149,0.2686,0.135484,32.538,-380.823156,-380.813695,-380.81275,-380.860619,9
35998,N#CCC#CCC1CO1,3.4544,78.34,-0.2683,0.0179,0.2861,0.122678,31.813,-400.705245,-400.695894,-400.69495,-400.741955,9
35999,C1CN1CC#CCC#N,3.2653,80.57,-0.2448,0.0115,0.2562,0.135047,32.484,-380.815023,-380.805643,-380.804699,-380.851993,9
36000,C#CC(CC#N)C1CC1,4.3214,82.12,-0.2731,0.031,0.3041,0.145979,34.275,-364.779625,-364.770181,-364.769237,-364.814581,9
36001,C#CC(CC#N)C1CN1,4.1822,78.71,-0.2543,0.0145,0.2688,0.134888,33.246,-380.818573,-380.80935,-380.808406,-380.853175,9
36002,C#CC(CC#N)C1CO1,5.133,75.07,-0.2773,0.0171,0.2944,0.122023,32.496,-400.699154,-400.689959,-400.689014,-400.73408,9
36003,C#CC(CC#N)N1CC1,4.9237,79.1,-0.254,0.016,0.2701,0.134303,33.202,-380.81264,-380.803437,-380.802493,-380.847233,9
36004,C#CCC(C#C)C1CC1,1.0209,87.07,-0.2547,0.0481,0.3029,0.156162,36.442,-348.671456,-348.661626,-348.660682,-348.706586,9
36005,C#CCC(C#C)C1CO1,1.4506,79.3,-0.2592,0.0383,0.2975,0.132549,34.496,-384.591909,-384.582428,-384.581484,-384.626764,9
36006,C#CCC(C#C)N1CC1,1.05,84.16,-0.2396,0.0342,0.2738,0.14433,35.409,-364.704224,-364.694644,-364.6937,-364.738896,9
36007,C#CCC(C#N)C1CC1,4.0625,81.99,-0.2732,0.0305,0.3037,0.145993,34.284,-364.7796,-364.770139,-364.769195,-364.814588,9
36008,C#CCC(C#N)C1CN1,3.014,77.87,-0.2616,0.019,0.2805,0.134928,33.16,-380.818418,-380.809173,-380.808229,-380.85313,9
36009,C#CCC(C#N)C1CO1,3.9572,74.43,-0.2766,0.0236,0.3002,0.12212,32.387,-400.699084,-400.689937,-400.688993,-400.733798,9
36010,C#CCC(C#N)N1CC1,3.9016,78.73,-0.2588,0.0157,0.2745,0.134021,33.365,-380.810837,-380.801599,-380.800655,-380.845377,9
36011,N#CCC(C#N)C1CC1,6.1542,77.08,-0.3164,0.0127,0.3291,0.135695,32.231,-380.88516,-380.876063,-380.875119,-380.919975,9
36012,N#CCC(C#N)C1CN1,4.4372,72.96,-0.274,0.0016,0.2756,0.124596,31.13,-396.923232,-396.91435,-396.913406,-396.957752,9
36013,N#CCC(C#N)C1CO1,4.8624,69.44,-0.3072,0.001,0.3082,0.111957,30.342,-416.803532,-416.794771,-416.793827,-416.838104,9
36014,N#CCC(C#N)N1CC1,1.4526,73.71,-0.2729,-0.0028,0.27,0.123723,31.295,-396.917306,-396.908426,-396.907482,-396.951694,9
36015,C#CC(CC#N)CC#N,3.562,75.29,-0.2927,-0.0025,0.2902,0.110784,32.68,-379.662918,-379.653494,-379.65255,-379.698079,9
36016,C#CCC(CC#C)C#C,0.6444,85.43,-0.2579,0.032,0.2898,0.131173,36.991,-347.449867,-347.439674,-347.43873,-347.485394,9
36017,C#CCC(CC#C)C#N,3.8392,80.52,-0.2744,0.0175,0.2919,0.120993,34.822,-363.556791,-363.546966,-363.546022,-363.592172,9
36018,C#CCC(CC#N)C#C,3.7124,80.36,-0.2725,0.0146,0.2871,0.121012,34.798,-363.557108,-363.547309,-363.546365,-363.592446,9
36019,C#CCC(CC#N)C#N,5.6627,75.5,-0.2889,-0.0015,0.2874,0.110703,32.747,-379.661401,-379.651944,-379.651,-379.696612,9
36020,C(C#N)C(CC#N)C#N,5.9491,70.46,-0.3447,-0.0199,0.3248,0.100355,30.742,-395.764445,-395.75534,-395.754395,-395.799494,9
36021,C#CCC1(CC1)CC#C,0.7114,86.15,-0.2593,0.0485,0.3078,0.15598,36.638,-348.675507,-348.665771,-348.664826,-348.710344,9
36022,C#CCC1(CN1)CC#C,1.7814,81.76,-0.2424,0.0396,0.282,0.14463,35.708,-364.712281,-364.702605,-364.70166,-364.747528,9
36023,C#CCC1(CO1)CC#C,1.51,78.72,-0.2582,0.0426,0.3007,0.131978,34.931,-384.599626,-384.590138,-384.589194,-384.634487,9
36024,C#CCC1(CC1)CC#N,3.8286,81.08,-0.2726,0.0303,0.3029,0.145934,34.41,-364.784048,-364.774728,-364.773784,-364.818664,9
36025,C#CCC1(CC#N)CN1,4.7565,76.95,-0.2626,0.0219,0.2844,0.134522,33.509,-380.820537,-380.811278,-380.810334,-380.855517,9
36026,C#CCC1(CC#N)CO1,5.1767,73.42,-0.2681,0.0198,0.2879,0.121582,32.853,-400.701631,-400.692447,-400.691503,-400.736463,9
36027,C1CC1(CC#N)CC#N,4.4711,76.02,-0.3174,0.0159,0.3333,0.135563,32.375,-380.891306,-380.882322,-380.881378,-380.925807,9
36028,C1C(N1)(CC#N)CC#N,7.2109,72.31,-0.2794,0.0056,0.285,0.124074,31.546,-396.925749,-396.916805,-396.915861,-396.960652,9
36029,C1C(O1)(CC#N)CC#N,7.9059,68.79,-0.3026,0.001,0.3036,0.111299,30.797,-416.805859,-416.797024,-416.79608,-416.840767,9
36030,C#CCC1(CC1)C2CC2,0.5655,88.21,-0.2469,0.0538,0.3007,0.181076,36.07,-349.891646,-349.882272,-349.881328,-349.926267,9
36031,C#CCC1(CC1)C1CO1,1.5425,80.49,-0.2618,0.0491,0.311,0.157115,34.232,-385.818294,-385.809189,-385.808245,-385.852383,9
36032,C#CCC1(CC1)N2CC2,1.1365,84.68,-0.2251,0.0534,0.2785,0.169037,35.171,-365.927409,-365.918278,-365.917334,-365.961264,9
36033,C#CCC1(CN1)C1CN1,2.4525,81.04,-0.2411,0.0349,0.276,0.158856,34.022,-381.97433,-381.965335,-381.964391,-382.008336,9
36034,C#CCC1(CN1)C1CO1,2.0673,77.22,-0.2462,0.0391,0.2853,0.146069,33.187,-401.860578,-401.851648,-401.850704,-401.894627,9
36035,C#CCC1(CO1)C1CC1,1.2197,80.26,-0.2595,0.0469,0.3064,0.157259,34.225,-385.822263,-385.813198,-385.812253,-385.856441,9
36036,C#CCC1(CO1)C1CN1,1.912,76.79,-0.2485,0.0452,0.2937,0.146044,33.262,-401.860426,-401.851486,-401.850542,-401.894432,9
36037,C#CCC1(CO1)C1CO1,2.4455,73.16,-0.2591,0.042,0.301,0.133117,32.534,-421.7413,-421.732402,-421.731458,-421.775636,9
36038,C1CC1C2(CC2)CC#N,3.9554,83.02,-0.2635,0.0343,0.2978,0.17083,33.953,-366.000296,-365.991277,-365.990333,-366.034835,9
36039,N#CCC1(CC1)C1CN1,2.5328,79.01,-0.2543,0.0282,0.2825,0.159672,32.9,-382.042117,-382.033307,-382.032363,-382.076083,9
36040,N#CCC1(CC1)C1CO1,3.4671,75.46,-0.2812,0.0289,0.3101,0.146868,32.128,-401.926177,-401.91743,-401.916486,-401.960159,9
36041,C1CC1(CC#N)N2CC2,4.0177,79.56,-0.2391,0.0337,0.2728,0.158789,33.073,-382.035997,-382.027218,-382.026273,-382.069749,9
36042,N#CCC1(CN1)C1CC1,3.2447,79.33,-0.2561,0.0225,0.2786,0.159767,32.858,-382.04736,-382.038575,-382.037631,-382.081245,9
36043,N#CCC1(CN1)C1CN1,2.0345,75.44,-0.2499,0.0163,0.2662,0.148769,31.797,-398.086972,-398.078348,-398.077404,-398.120771,9
36044,N#CCC1(CN1)C1CO1,3.1039,72.17,-0.2604,0.0184,0.2788,0.13572,31.146,-417.967394,-417.958807,-417.957862,-418.001348,9
36045,N#CCC1(CO1)C1CC1,2.3518,75.38,-0.2844,0.0263,0.3107,0.146935,32.165,-401.930092,-401.92138,-401.920436,-401.964157,9
36046,N#CCC1(CO1)C1CN1,3.3481,71.82,-0.2608,0.0241,0.2849,0.13577,31.175,-417.967709,-417.95913,-417.958186,-418.001579,9
36047,N#CCC1(CO1)C1CO1,3.0035,68.32,-0.2763,0.0212,0.2975,0.122807,30.474,-437.848425,-437.839889,-437.838944,-437.882602,9
36048,C#CC1(CCC1)CC#N,4.1162,81.72,-0.2695,0.0244,0.2939,0.14654,33.647,-364.784694,-364.775656,-364.774712,-364.818656,9
36049,C#CC1(CC#N)CCN1,4.4641,78.17,-0.2458,0.0194,0.2651,0.135307,32.841,-380.826235,-380.817305,-380.81636,-380.86022,9
36050,C#CC1(CC#N)CCO1,5.3972,74.67,-0.2712,0.0057,0.2769,0.122365,31.996,-400.704204,-400.695274,-400.69433,-400.738625,9
36051,C#CC1(COC1)CC#N,3.2506,74.18,-0.2707,0.0145,0.2852,0.12276,31.768,-400.700814,-400.691992,-400.691048,-400.734825,9
36052,C#CCC1(CCC1)C#C,0.9153,86.72,-0.2535,0.0424,0.2959,0.156723,35.8,-348.676602,-348.667188,-348.666244,-348.710699,9
36053,C#CCC1(CCC1)C#N,4.1036,81.37,-0.2742,0.0247,0.2989,0.146606,33.599,-364.78474,-364.775691,-364.774747,-364.818707,9
36054,C#CCC1(CCN1)C#N,4.6892,78.02,-0.249,0.0142,0.2632,0.135216,32.853,-380.82331,-380.814411,-380.813467,-380.857144,9
36055,C#CCC1(CCO1)C#C,2.1092,79.6,-0.2516,0.0215,0.2731,0.132558,34.137,-384.596731,-384.587422,-384.586478,-384.631292,9
36056,C#CCC1(CCO1)C#N,4.2721,74.49,-0.2697,0.0024,0.2721,0.122268,32.08,-400.702359,-400.693397,-400.692453,-400.736717,9
36057,C#CCC1(COC1)C#C,1.1827,79.06,-0.2559,0.0321,0.288,0.132963,33.898,-384.593857,-384.584645,-384.583701,-384.628075,9
36058,C#CCC1(COC1)C#N,2.732,73.99,-0.2734,0.0125,0.2858,0.122752,31.754,-400.699924,-400.691068,-400.690124,-400.73401,9
36059,C1CC(C1)(CC#N)C#N,5.9805,76.38,-0.321,0.006,0.3269,0.136343,31.541,-380.89028,-380.8816,-380.880656,-380.92407,9
36060,N#CCC1(CCN1)C#N,6.1784,73.09,-0.2645,-0.0045,0.26,0.124818,30.887,-396.928072,-396.919512,-396.918568,-396.961782,9
36061,N#CCC1(CCO1)C#N,6.9073,69.54,-0.2961,-0.0151,0.281,0.111998,30.033,-416.807054,-416.798461,-416.797517,-416.841231,9
36062,C1C(CN1)(CC#N)C#N,5.6087,72.96,-0.2624,0.0029,0.2653,0.125247,30.583,-396.927642,-396.919138,-396.918194,-396.961265,9
36063,C1C(CO1)(CC#N)C#N,4.3401,69.13,-0.289,-0.006,0.283,0.11242,29.743,-416.804245,-416.795757,-416.794813,-416.83812,9
36064,C#CCC12C3C4C(C13)N24,1.4744,75.91,-0.2173,0.0425,0.2598,0.122985,28.961,-363.450385,-363.442959,-363.442014,-363.482606,9
36065,C#CCC12C3C4C1N4C23,2.0622,76.14,-0.2157,0.0457,0.2615,0.123024,28.897,-363.446472,-363.439048,-363.438104,-363.478746,9
36066,C#CCC12C3C4C3C1C24,0.5751,80.18,-0.225,0.0541,0.2791,0.134497,29.981,-347.404279,-347.396717,-347.395773,-347.436608,9
36067,C#CCC12C3C4C3N1C24,1.5438,76.07,-0.2178,0.0471,0.2649,0.122988,28.98,-363.449846,-363.442431,-363.441487,-363.482097,9
36068,N#CCC12C3C4C(C13)N24,2.6371,71.03,-0.2318,0.0213,0.2531,0.112736,26.843,-379.557836,-379.550777,-379.549832,-379.589963,9
36069,N#CCC12C3C4C1N4C23,4.6609,71.28,-0.2298,0.0249,0.2546,0.112791,26.782,-379.553968,-379.546927,-379.545983,-379.586047,9
36070,N#CCC12C3C4C3C1C24,3.9386,75.27,-0.2395,0.0338,0.2733,0.124309,27.836,-363.513035,-363.50586,-363.504916,-363.545176,9
36071,N#CCC12C3C4C3N1C24,2.9829,71.2,-0.2324,0.0263,0.2588,0.11274,26.868,-379.557693,-379.550656,-379.549712,-379.589772,9
36072,C#CCC12C3CC1CC23,0.4744,84.19,-0.2418,0.0558,0.2976,0.159461,31.337,-348.670186,-348.662249,-348.661305,-348.702951,9
36073,C#CCC12C3CC1CN23,1.7682,80.35,-0.236,0.051,0.287,0.147697,30.517,-364.710329,-364.702507,-364.701562,-364.743025,9
36074,C#CCC12C3CC1OC23,1.9264,76.86,-0.2304,0.0506,0.281,0.135116,29.983,-384.582195,-384.574464,-384.573519,-384.614891,9
36075,C#CCC12C3CN1CC23,1.2184,80.36,-0.2267,0.0471,0.2738,0.147814,30.465,-364.699477,-364.691679,-364.690735,-364.732099,9
36076,N#CCC12C3CC1CC23,3.7773,79.32,-0.2581,0.0356,0.2937,0.149294,29.198,-364.778968,-364.771412,-364.770468,-364.811581,9
36077,N#CCC12C3CC1CN23,4.2059,75.49,-0.2512,0.0302,0.2814,0.137502,28.398,-380.818251,-380.810811,-380.809867,-380.850758,9
36078,N#CCC12C3CC1OC23,4.6293,72.03,-0.2445,0.0294,0.2739,0.124925,27.855,-400.68977,-400.682428,-400.681484,-400.722254,9
36079,N#CCC12C3CN1CC23,4.6494,75.6,-0.2385,0.0318,0.2704,0.137561,28.396,-380.80654,-380.799115,-380.798171,-380.838986,9
36080,C#CCC12CC(C1)C=C2,0.6268,84.96,-0.2256,0.0135,0.2391,0.159256,31.929,-348.6876,-348.679685,-348.67874,-348.720123,9
36081,C#CCC12CC(O1)C=C2,1.9772,77.41,-0.2361,-0.0008,0.2353,0.134829,30.701,-384.605087,-384.597333,-384.596389,-384.637536,9
36082,N#CCC12CC(C1)C=C2,3.9953,79.93,-0.2383,0.0004,0.2388,0.149109,29.776,-364.796294,-364.788764,-364.78782,-364.828646,9
36083,N#CCC12CC(N1)C=C2,5.0965,76.43,-0.2409,-0.0054,0.2354,0.137456,29.11,-380.828002,-380.820569,-380.819624,-380.86031,9
36084,N#CCC12CC(O1)C=C2,4.9746,72.4,-0.25,-0.0143,0.2357,0.124602,28.585,-400.712685,-400.705304,-400.704359,-400.744999,9
36085,C#CCC12CC(C1)CC2,0.6379,87.23,-0.258,0.0558,0.3137,0.183678,33.079,-349.919196,-349.910998,-349.910054,-349.951957,9
36086,C#CCC12CC(C1)CO2,1.9054,80.39,-0.239,0.055,0.294,0.159394,31.69,-385.836798,-385.828839,-385.827895,-385.869392,9
36087,C#CCC12CC(C1)OC2,1.6129,79.88,-0.2382,0.0488,0.287,0.159485,31.655,-385.834462,-385.826495,-385.825551,-385.86709,9
36088,C#CCC12CC(CC1)O2,1.8963,80.06,-0.2447,0.0508,0.2955,0.159333,31.877,-385.841231,-385.833192,-385.832248,-385.873886,9
36089,N#CCC12CC(C1)CC2,3.9756,82.23,-0.3038,0.0357,0.3396,0.173585,30.913,-366.028292,-366.020486,-366.019542,-366.06086,9
36090,N#CCC12CC(C1)CO2,4.9345,75.46,-0.2537,0.0347,0.2884,0.149287,29.533,-401.945406,-401.937843,-401.936898,-401.977788,9
36091,N#CCC12CC(C1)OC2,3.9269,74.98,-0.2505,0.0279,0.2784,0.149278,29.543,-401.942408,-401.934809,-401.933865,-401.974894,9
36092,N#CCC12CC(CC1)O2,4.9499,75.05,-0.2599,0.03,0.2899,0.149106,29.77,-401.949266,-401.94159,-401.940646,-401.981804,9
36093,C#CCC12CC1C1CC21,0.748,84.14,-0.2107,0.051,0.2616,0.158226,32.715,-348.646755,-348.638543,-348.637599,-348.67969,9
36094,C#CCC12CC1C1CN21,1.2082,80.56,-0.2221,0.0507,0.2728,0.146546,31.804,-364.688251,-364.680203,-364.679259,-364.720902,9
36095,C#CCC12CC1C1NC21,1.8263,80.84,-0.2091,0.0499,0.259,0.146653,31.929,-364.686722,-364.67865,-364.677706,-364.719593,9
36096,C#CCC12CC1C1OC21,1.9529,76.75,-0.2332,0.0433,0.2766,0.133984,31.137,-384.57143,-384.563459,-384.562515,-384.60427,9
36097,C#CCC12CC1N1CC21,1.1,80.58,-0.2232,0.0438,0.267,0.146608,31.744,-364.684784,-364.676709,-364.675765,-364.717682,9
36098,C#CCC12CN1C1CC21,1.6202,80.02,-0.2219,0.051,0.2729,0.14644,31.877,-364.686689,-364.678627,-364.677683,-364.71939,9
36099,C#CCC12NC1C1CC21,1.3143,80.25,-0.2078,0.0457,0.2535,0.146664,31.934,-364.688239,-364.680189,-364.679244,-364.720978,9
36100,C#CCC12NC1C1NC21,2.9962,77.6,-0.2031,0.0423,0.2454,0.134715,31.277,-380.717046,-380.709067,-380.708122,-380.749883,9
36101,C#CCC12NC1C1OC21,3.4158,73.49,-0.2242,0.0362,0.2605,0.122103,30.446,-400.601656,-400.593784,-400.59284,-400.634472,9
36102,C#CCC12OC1C1CC21,1.4352,76.18,-0.2317,0.0456,0.2774,0.133957,31.21,-384.575743,-384.567784,-384.56684,-384.608502,9
36103,C#CCC12OC1C1NC21,2.8584,72.84,-0.2235,0.043,0.2666,0.122156,30.506,-400.605236,-400.597382,-400.596438,-400.637933,9
36104,C#CCC12OC1C1OC21,3.3332,69.58,-0.2554,0.0296,0.285,0.109426,29.713,-420.487037,-420.479257,-420.478313,-420.519811,9
36105,N#CCC12CC1C1CC21,4.1228,79.13,-0.2252,0.0309,0.2561,0.148061,30.569,-364.755621,-364.747798,-364.746854,-364.788361,9
36106,N#CCC12CC1C1CN21,4.8222,75.81,-0.2377,0.0267,0.2644,0.136325,29.699,-380.795197,-380.7875,-380.786556,-380.827861,9
36107,N#CCC12CC1C1NC21,4.6809,75.84,-0.2227,0.0298,0.2525,0.136516,29.758,-380.795337,-380.787665,-380.786721,-380.827996,9
36108,N#CCC12CC1C1OC21,4.6594,71.78,-0.2491,0.0232,0.2723,0.123833,28.976,-400.679321,-400.671747,-400.670803,-400.711945,9
36109,N#CCC12CC1N1CC21,2.7515,75.66,-0.2372,0.0233,0.2606,0.136361,29.644,-380.792937,-380.785239,-380.784295,-380.825644,9
36110,N#CCC12CN1C1CC21,4.2509,75.1,-0.2363,0.0306,0.267,0.13622,29.754,-380.794947,-380.787259,-380.786315,-380.827498,9
36111,N#CCC12NC1C1CC21,2.6677,75.45,-0.222,0.0252,0.2472,0.136385,29.843,-380.796015,-380.78833,-380.787386,-380.828616,9
36112,N#CCC12NC1C1NC21,5.5185,72.71,-0.2168,0.0215,0.2384,0.124413,29.209,-396.82434,-396.816736,-396.815791,-396.856979,9
36113,N#CCC12NC1C1OC21,5.6685,68.63,-0.2396,0.0155,0.2551,0.111772,28.396,-416.708295,-416.700792,-416.699848,-416.740922,9
36114,N#CCC12OC1C1CC21,2.1631,71.4,-0.2458,0.0244,0.2702,0.123688,29.115,-400.683076,-400.675484,-400.67454,-400.7157,9
36115,N#CCC12OC1C1NC21,1.378,68.11,-0.2363,0.0219,0.2582,0.111861,28.42,-416.712509,-416.705021,-416.704076,-416.745071,9
36116,N#CCC12OC1C1OC21,5.7442,64.72,-0.2703,0.0096,0.2799,0.099132,27.635,-436.593242,-436.585834,-436.58489,-436.625846,9
36117,C#CCC12CC1C=CC2,0.5004,85.35,-0.2277,0.0203,0.248,0.15916,32.5,-348.719548,-348.711313,-348.710369,-348.752439,9
36118,C#CCC12CC1N=CO2,1.2539,73.59,-0.2472,0.0127,0.2598,0.123853,29.803,-400.707733,-400.699917,-400.698973,-400.740483,9
36119,C#CCC12CC=CC1N2,1.7926,81.53,-0.2296,0.0045,0.2341,0.147853,31.67,-364.763086,-364.754981,-364.754036,-364.795912,9
36120,C#CCC12CC=CC1O2,1.9712,77.71,-0.2455,-0.0007,0.2448,0.134774,31.117,-384.64427,-384.636216,-384.635272,-384.677125,9
36121,N#CCC12CC1C=CC2,3.8886,80.32,-0.2407,0.0088,0.2495,0.148988,30.36,-364.828416,-364.820565,-364.819621,-364.861131,9
36122,N#CCC12CC1N=CO2,2.7906,68.76,-0.2628,-0.0003,0.2625,0.113576,27.715,-416.814882,-416.807441,-416.806497,-416.847457,9
36123,N#CCC12CC=CC1N2,4.4761,76.52,-0.2445,-0.0071,0.2374,0.13764,29.543,-380.871823,-380.864093,-380.863149,-380.9045,9
36124,N#CCC12CC=CC1O2,4.6759,72.78,-0.2604,-0.0129,0.2475,0.124525,29.016,-400.7519,-400.744218,-400.743274,-400.7846,9
36125,C#CCC12CC1CC=C2,0.7814,86.11,-0.229,0.0207,0.2497,0.159105,32.562,-348.719843,-348.711567,-348.710623,-348.752815,9
36126,C#CCC12CC1OC=N2,1.0173,72.97,-0.2472,0.0112,0.2584,0.124,29.75,-400.709036,-400.701298,-400.700354,-400.741525,9
36127,C#CCC12NC1CC=C2,1.6745,82.52,-0.2335,0.0149,0.2484,0.147612,31.751,-364.759034,-364.750903,-364.749959,-364.791946,9
36128,C#CCC12OC1CC=C2,2.0686,78.53,-0.2468,0.0016,0.2484,0.13475,31.122,-384.644525,-384.636466,-384.635522,-384.677379,9
36129,N#CCC12CC1CC=C2,4.2085,80.96,-0.2424,0.008,0.2504,0.148918,30.43,-364.828681,-364.820782,-364.819838,-364.861504,9
36130,N#CCC12CC1OC=N2,2.6033,68.08,-0.2625,-0.0026,0.2599,0.113704,27.658,-416.816542,-416.809156,-416.808212,-416.848945,9
36131,N#CCC12CN1CC=C2,3.6073,77.37,-0.2374,-0.003,0.2344,0.137097,29.534,-380.865982,-380.858241,-380.857296,-380.898725,9
36132,N#CCC12NC1CC=C2,4.6321,77.46,-0.2479,0.0018,0.2497,0.137307,29.686,-380.866678,-380.858915,-380.85797,-380.899424,9
36133,N#CCC12OC1CC=C2,5.0604,73.46,-0.2603,-0.0118,0.2486,0.124499,29.021,-400.752063,-400.744375,-400.743431,-400.784778,9
36134,C#CCC12CC1CCC2,0.7667,87.4,-0.2552,0.0553,0.3105,0.183175,34.026,-349.929513,-349.920901,-349.919957,-349.962786,9
36135,C#CCC12CC1CCO2,1.1975,79.89,-0.2304,0.0522,0.2826,0.159046,32.547,-385.847844,-385.839479,-385.838535,-385.880834,9
36136,C#CCC12CC1COC2,1.5459,80.44,-0.2517,0.0488,0.3006,0.159237,32.312,-385.848191,-385.839815,-385.83887,-385.88137,9
36137,C#CCC12CC1OCC2,0.7937,79.84,-0.2298,0.0509,0.2807,0.158989,32.572,-385.843788,-385.835355,-385.834411,-385.877042,9
36138,C#CCC12CC1OCO2,0.7196,72.44,-0.2319,0.0451,0.277,0.13473,31.106,-421.764622,-421.75644,-421.755496,-421.797582,9
36139,C#CCC12CCCC1N2,2.0053,83.76,-0.2411,0.0568,0.2978,0.171924,33.151,-365.974105,-365.965634,-365.96469,-366.007291,9
36140,C#CCC12CCCC1O2,2.012,80.15,-0.2552,0.0511,0.3063,0.158877,32.6,-385.859384,-385.850939,-385.849995,-385.892624,9
36141,C#CCC12COCC1N2,1.3995,76.78,-0.2486,0.0492,0.2979,0.148057,31.362,-401.892478,-401.884277,-401.883333,-401.925536,9
36142,C#CCC12COCC1O2,2.4301,73.37,-0.2562,0.0427,0.2989,0.134754,30.907,-421.772277,-421.76404,-421.763096,-421.805492,9
36143,N#CCC12CC1CCC2,4.1365,82.38,-0.2784,0.0359,0.3144,0.173046,31.872,-366.038723,-366.030507,-366.029563,-366.071795,9
36144,N#CCC12CC1CCO2,5.2063,75.48,-0.2461,0.0349,0.281,0.148627,30.549,-401.954723,-401.946649,-401.945705,-401.987845,9
36145,N#CCC12CC1COC2,4.1758,75.49,-0.2644,0.0285,0.2929,0.149013,30.208,-401.956297,-401.948297,-401.947353,-401.989309,9
36146,N#CCC12CC1OCC2,2.6178,74.97,-0.2437,0.031,0.2747,0.148794,30.453,-401.952326,-401.944276,-401.943332,-401.985397,9
36147,N#CCC12CC1OCO2,3.658,68.08,-0.2479,0.0287,0.2766,0.124376,29.079,-437.870572,-437.862713,-437.861768,-437.903557,9
36148,N#CCC12CCCC1N2,4.765,78.75,-0.258,0.0369,0.295,0.161737,31.019,-382.083177,-382.075084,-382.07414,-382.116215,9
36149,N#CCC12CCCC1O2,4.8945,75.21,-0.2742,0.0302,0.3044,0.148651,30.493,-401.967266,-401.959194,-401.958249,-402.000362,9
36150,N#CCC12CN1CCC2,3.6171,78.72,-0.2469,0.0334,0.2803,0.161305,31.016,-382.076716,-382.068632,-382.067688,-382.109737,9
36151,N#CCC12COCC1N2,4.4178,71.86,-0.2644,0.0285,0.2929,0.137801,29.265,-418.000299,-417.992465,-417.991521,-418.033213,9
36152,N#CCC12COCC1O2,4.948,68.5,-0.2692,0.0209,0.2901,0.124453,28.842,-437.878836,-437.870962,-437.870018,-437.911905,9
36153,C#CCC12CC3C(C1)C23,0.7872,83.78,-0.2471,0.052,0.299,0.159188,31.515,-348.670768,-348.662904,-348.66196,-348.703266,9
36154,C#CCC12CC3C(C1)N23,1.3446,79.96,-0.2452,0.044,0.2892,0.14781,30.508,-364.723006,-364.715255,-364.714311,-364.755525,9
36155,C#CCC12CC3C(O1)C23,1.9795,76.52,-0.2316,0.0454,0.2769,0.134729,30.217,-384.585756,-384.578095,-384.577151,-384.618131,9
36156,C#CCC12CC3C1N3C2,1.5652,79.83,-0.2364,0.0452,0.2815,0.147564,30.569,-364.708523,-364.700777,-364.699833,-364.740998,9
36157,N#CCC12CC3C(C1)C23,4.1474,78.77,-0.2605,0.0311,0.2916,0.149006,29.388,-364.779395,-364.771909,-364.770964,-364.81174,9
36158,N#CCC12CC3C(C1)N23,2.8996,74.99,-0.259,0.023,0.282,0.137584,28.405,-380.830786,-380.823408,-380.822463,-380.863155,9
36159,N#CCC12CC3C(O1)C23,5.112,71.52,-0.2466,0.0238,0.2704,0.124502,28.099,-400.693228,-400.685941,-400.684997,-400.725467,9
36160,N#CCC12CC3C1N3C2,3.354,74.96,-0.25,0.0238,0.2738,0.137341,28.462,-380.816278,-380.808905,-380.807961,-380.848601,9
36161,C#CCC12CC3C1CC23,0.5798,85.2,-0.2573,0.0559,0.3132,0.158789,31.292,-348.646583,-348.638718,-348.637774,-348.679183,9
36162,C#CCC12CC3C1CN23,1.9695,81.73,-0.231,0.0525,0.2835,0.146973,30.601,-364.678062,-364.670298,-364.669354,-364.710543,9
36163,C#CCC12CC3C1OC23,1.6457,77.25,-0.2343,0.0506,0.2849,0.134479,30.07,-384.559556,-384.551859,-384.550915,-384.592075,9
36164,C#CCC12CN3C1CC23,1.5475,81.4,-0.2291,0.0495,0.2786,0.147013,30.602,-364.67784,-364.670044,-364.6691,-364.710466,9
36165,C#CCC12NC3C1NC23,1.414,77.63,-0.2271,0.0486,0.2757,0.135959,29.884,-380.716048,-380.708413,-380.707469,-380.748491,9
36166,C#CCC12NC3C1OC23,1.0066,73.52,-0.2395,0.0423,0.2818,0.122871,29.413,-400.59269,-400.585097,-400.584153,-400.625161,9
36167,C#CCC12OC3C1CC23,1.9703,77.41,-0.2335,0.0494,0.2829,0.134326,30.164,-384.560792,-384.553079,-384.552135,-384.593329,9
36168,C#CCC12OC3C1NC23,1.6059,73.89,-0.2398,0.0465,0.2863,0.122761,29.477,-400.592836,-400.585234,-400.58429,-400.625291,9
36169,C#CCC12OC3C1OC23,0.3355,69.93,-0.2475,0.0394,0.2869,0.109637,28.987,-420.46862,-420.461065,-420.460121,-420.501099,9
36170,N#CCC12CC3C1CC23,3.9471,80.21,-0.3007,0.0356,0.3362,0.148639,29.145,-364.755364,-364.747885,-364.746941,-364.787787,9
36171,N#CCC12CC3C1CN23,5.1086,76.72,-0.2449,0.0316,0.2764,0.13679,28.474,-380.785895,-380.778512,-380.777568,-380.818204,9
36172,N#CCC12CC3C1OC23,3.5076,72.39,-0.2495,0.0297,0.2792,0.124277,27.94,-400.667675,-400.66036,-400.659416,-400.700013,9
36173,N#CCC12CN3C1CC23,3.5405,76.59,-0.2452,0.0287,0.2739,0.136812,28.484,-380.785821,-380.778405,-380.777461,-380.818268,9
36174,N#CCC12NC3C1CC23,3.71,76.31,-0.2401,0.0287,0.2688,0.137236,28.455,-380.790666,-380.783304,-380.78236,-380.822993,9
36175,N#CCC12NC3C1NC23,3.8216,72.72,-0.2405,0.0277,0.2682,0.125758,27.754,-396.824009,-396.81676,-396.815816,-396.856255,9
36176,N#CCC12NC3C1OC23,2.5669,68.69,-0.2542,0.021,0.2752,0.112626,27.304,-416.699939,-416.692726,-416.691781,-416.732225,9
36177,N#CCC12OC3C1CC23,2.4533,71.74,-0.2485,0.0232,0.2717,0.124215,28.014,-400.668745,-400.661434,-400.660489,-400.701102,9
36178,N#CCC12OC3C1NC23,4.7785,68.97,-0.2541,0.0256,0.2797,0.112543,27.36,-416.700097,-416.692878,-416.691933,-416.732361,9
36179,N#CCC12OC3C1OC23,3.685,65.09,-0.2641,0.0183,0.2825,0.099389,26.885,-436.575162,-436.567987,-436.567043,-436.607454,9
36180,C#CCC12CC3CC1C23,0.8232,84.14,-0.245,0.0556,0.3006,0.159286,31.424,-348.669784,-348.661903,-348.660958,-348.702378,9
36181,C#CCC12CC3CC1N23,1.8575,80.45,-0.2422,0.0531,0.2954,0.147829,30.498,-364.721274,-364.7135,-364.712556,-364.753771,9
36182,C#CCC12CC3CN1C23,1.9154,80.4,-0.238,0.0536,0.2917,0.1476,30.544,-364.709443,-364.701678,-364.700733,-364.742029,9
36183,C#CCC12CC3OC1C23,1.9018,76.52,-0.23,0.0497,0.2797,0.134913,30.075,-384.581736,-384.574047,-384.573103,-384.614309,9
36184,C#CCC12CN3CC1C23,1.3684,80.24,-0.2244,0.0496,0.2741,0.147645,30.536,-364.696317,-364.688557,-364.687613,-364.728882,9
36185,C#CCC12OC3CC1C23,1.3485,76.34,-0.2315,0.0462,0.2777,0.134986,30.041,-384.586219,-384.578571,-384.577626,-384.618608,9
36186,N#CCC12CC3CC1C23,4.1771,79.22,-0.2618,0.0355,0.2973,0.14908,29.303,-364.778719,-364.771205,-364.77026,-364.811224,9
36187,N#CCC12CC3CC1N23,4.698,75.44,-0.2575,0.0329,0.2904,0.137629,28.379,-380.829388,-380.821993,-380.821049,-380.8617,9
36188,N#CCC12CC3CN1C23,4.7475,75.5,-0.253,0.0331,0.2861,0.137417,28.414,-380.817883,-380.810498,-380.809554,-380.850306,9
36189,N#CCC12CC3OC1C23,4.6557,71.66,-0.2437,0.0288,0.2725,0.124719,27.945,-400.689613,-400.682313,-400.681369,-400.721984,9
36190,N#CCC12CN3CC1C23,3.1208,75.46,-0.2376,0.029,0.2666,0.137379,28.449,-380.80445,-380.797048,-380.796104,-380.836926,9
36191,N#CCC12OC3CC1C23,4.9544,71.86,-0.247,0.0292,0.2762,0.124672,27.982,-400.69264,-400.685337,-400.684393,-400.724991,9
36192,C#CCC12CCC1CC2,0.6731,87.41,-0.2527,0.0513,0.3039,0.182019,34.194,-349.899137,-349.890209,-349.889265,-349.933837,9
36193,C#CCC12CCC1CO2,2.069,80.61,-0.2407,0.0462,0.2869,0.158147,32.607,-385.823839,-385.815259,-385.814315,-385.857485,9
36194,C#CCC12CCC1OC2,1.4475,80.13,-0.2425,0.0439,0.2864,0.158299,32.466,-385.821223,-385.812641,-385.811697,-385.855004,9
36195,C#CCC12COC1CN2,0.4712,76.86,-0.2254,0.0413,0.2667,0.147065,31.746,-401.862347,-401.853968,-401.853024,-401.895728,9
36196,C#CCC12COC1CO2,1.3968,73.38,-0.2497,0.0359,0.2856,0.134312,30.89,-421.742814,-421.734539,-421.733595,-421.776188,9
36197,N#CCC12CCC1CC2,4.0624,82.33,-0.2802,0.0312,0.3114,0.171847,32.065,-366.00816,-365.999595,-365.998651,-366.04292,9
36198,N#CCC12CCC1CO2,5.2996,75.55,-0.2579,0.0255,0.2833,0.147978,30.483,-401.931946,-401.923748,-401.922804,-401.965425,9
36199,N#CCC12CCC1OC2,3.1344,75.19,-0.2559,0.0227,0.2786,0.148071,30.373,-401.929052,-401.920835,-401.919891,-401.962697,9
36200,N#CCC12CCN1CC2,3.3261,78.55,-0.2275,0.0273,0.2548,0.160379,31.081,-382.044703,-382.036399,-382.035455,-382.078542,9
36201,N#CCC12CNC1CN2,4.1759,75.63,-0.2348,0.027,0.2618,0.149214,30.796,-398.087957,-398.079705,-398.078761,-398.121531,9
36202,N#CCC12CNC1CO2,5.3486,72.19,-0.2398,0.0212,0.261,0.136562,29.884,-417.968008,-417.959933,-417.958989,-418.001333,9
36203,N#CCC12COC1CN2,3.0254,71.93,-0.2397,0.0203,0.2601,0.136801,29.667,-417.970338,-417.962319,-417.961375,-418.003601,9
36204,N#CCC12COC1CO2,4.1799,68.45,-0.2641,0.0144,0.2784,0.124063,28.809,-437.849615,-437.841713,-437.840769,-437.882828,9
36205,C#CCC1=CC2CC1C2,0.5292,86.18,-0.2209,0.0137,0.2346,0.159759,31.433,-348.688397,-348.680465,-348.679521,-348.721299,9
36206,C#CCC1=CC2CC1O2,1.5144,78.05,-0.2314,-0.0009,0.2305,0.135488,30.139,-384.603912,-384.596134,-384.59519,-384.636821,9
36207,N#CCC1=CC2CC1C2,3.899,81.19,-0.2369,-0.004,0.233,0.149568,29.303,-364.796947,-364.789393,-364.788449,-364.829706,9
36208,N#CCC1=CC2CC1O2,2.8595,73.15,-0.2468,-0.0189,0.2279,0.125252,28.031,-400.711482,-400.704078,-400.703134,-400.744248,9
36209,C#CCC1=CC2CC2C1,0.5428,86.93,-0.2244,0.0176,0.242,0.159318,32.372,-348.721195,-348.712911,-348.711966,-348.754373,9
36210,C#CCC1=CC2NC2C1,1.3192,83.31,-0.2301,0.0109,0.2409,0.147901,31.563,-364.760081,-364.75194,-364.750996,-364.793181,9
36211,C#CCC1=CC2OC2C1,1.4472,78.95,-0.2436,-0.0022,0.2414,0.135089,30.824,-384.643691,-384.635641,-384.634697,-384.676764,9
36212,C#CCC1=NC2CC2O1,1.321,73.99,-0.2447,0.0106,0.2553,0.123976,29.677,-400.710351,-400.702522,-400.701578,-400.743412,9
36213,N#CCC1=CC2CC2C1,3.9363,81.85,-0.2394,0.0002,0.2396,0.149109,30.245,-364.829889,-364.821984,-364.82104,-364.862898,9
36214,N#CCC1=CC2CN2C1,4.4597,78.35,-0.2314,-0.0097,0.2217,0.137353,29.289,-380.863942,-380.856175,-380.85523,-380.896913,9
36215,N#CCC1=CC2NC2C1,3.6442,78.21,-0.2436,-0.0062,0.2373,0.137677,29.439,-380.868636,-380.860872,-380.859928,-380.901567,9
36216,N#CCC1=CC2OC2C1,2.3055,73.92,-0.2595,-0.0194,0.2401,0.12485,28.711,-400.75152,-400.743846,-400.742902,-400.78442,9
36217,N#CCC1=NC2CC2N1,2.5136,73.06,-0.2262,0.001,0.2272,0.12601,29.054,-396.939828,-396.932109,-396.931165,-396.97287,9
36218,N#CCC1=NC2CC2O1,3.8424,69.26,-0.2593,-0.0086,0.2507,0.113723,27.577,-416.816974,-416.809534,-416.80859,-416.849807,9
36219,C#CCC1=CCC2CC12,0.5634,86.72,-0.2254,0.0192,0.2446,0.159352,32.352,-348.721306,-348.713019,-348.712075,-348.754496,9
36220,C#CCC1=CCC2NC12,1.1368,83.26,-0.2317,0.0131,0.2449,0.147959,31.532,-364.760057,-364.751906,-364.750962,-364.793162,9
36221,C#CCC1=CCC2OC12,1.5958,79.13,-0.2424,0.0003,0.2427,0.135131,30.804,-384.643215,-384.63515,-384.634206,-384.676306,9
36222,N#CCC1=CCC2CC12,3.9471,81.63,-0.2404,0.0016,0.242,0.149132,30.23,-364.829941,-364.82203,-364.821086,-364.862983,9
36223,N#CCC1=CCC2NC12,3.1105,78.17,-0.2454,-0.0041,0.2413,0.13773,29.41,-380.868639,-380.860861,-380.859917,-380.901603,9
36224,N#CCC1=CCC2OC12,3.4636,74.08,-0.2588,-0.017,0.2418,0.124861,28.704,-400.75105,-400.743352,-400.742408,-400.784023,9
36225,N#CCC1=CCN2CC12,4.4116,78.1,-0.2321,-0.0086,0.2235,0.137351,29.285,-380.863823,-380.856047,-380.855103,-380.896834,9
36226,N#CCC1=NCC2CN12,3.5429,72.94,-0.2562,-0.0169,0.2392,0.126036,28.286,-396.928279,-396.920633,-396.919689,-396.961239,9
36227,C#CCC1=CCCCC1,0.7361,90.79,-0.2353,0.0239,0.2592,0.183188,34.462,-349.947826,-349.9389,-349.937956,-349.981716,9
36228,C#CCC1=CCCOC1,1.5027,83.95,-0.2439,0.0161,0.26,0.159088,32.924,-385.862579,-385.853869,-385.852924,-385.896384,9
36229,C#CCC1=CCOCC1,0.7957,83.69,-0.2426,0.0163,0.259,0.159077,32.897,-385.863248,-385.854548,-385.853604,-385.897035,9
36230,C#CCC1=NCCCO1,2.4953,79.0,-0.2436,0.0278,0.2714,0.147686,32.044,-401.933149,-401.924505,-401.923561,-401.96709,9
36231,C1CCC(=CC1)CC#N,4.0823,85.67,-0.2517,0.0064,0.2581,0.172991,32.338,-366.056898,-366.048345,-366.047401,-366.090644,9
36232,C1COCC(=C1)CC#N,4.672,78.88,-0.2592,-0.0017,0.2575,0.148843,30.822,-401.970597,-401.962256,-401.961312,-402.004248,9
36233,C1COCC=C1CC#N,2.9881,78.65,-0.2578,-0.0016,0.2562,0.148859,30.781,-401.971659,-401.963336,-401.962392,-402.00528,9
36234,C1CN=C(OC1)CC#N,5.8758,74.06,-0.2598,0.0114,0.2712,0.137482,29.956,-418.041456,-418.033191,-418.032247,-418.075206,9
36235,C#CCC1C2C3C1CN23,1.1467,80.11,-0.2396,0.0508,0.2904,0.147886,30.121,-364.70496,-364.69732,-364.696376,-364.737314,9
36236,C#CCC1C2C3CC1C23,0.9616,83.72,-0.2445,0.0583,0.3028,0.159522,31.101,-348.667375,-348.659578,-348.658634,-348.70014,9
36237,C#CCC1C2C3CC1N23,1.4604,79.69,-0.2432,0.05,0.2933,0.148252,30.04,-364.716565,-364.708884,-364.70794,-364.749275,9
36238,C#CCC1C2C3CN1C23,2.1359,80.31,-0.2259,0.054,0.2799,0.147769,30.277,-364.693549,-364.685891,-364.684946,-364.726127,9
36239,C#CCC1C2C3OC1C23,2.0778,76.32,-0.2369,0.0547,0.2916,0.135258,29.671,-384.582535,-384.574983,-384.574039,-384.614975,9
36240,C#CCC1C2CC3C2N13,2.2422,80.64,-0.2399,0.057,0.2969,0.147786,30.242,-364.705417,-364.69773,-364.696786,-364.738007,9
36241,C#CCN1C2C3CC1C23,1.1926,80.56,-0.2137,0.0459,0.2596,0.147395,30.328,-364.696534,-364.6889,-364.687956,-364.729038,9
36242,N#CCC1C2C3C1CN23,2.5096,75.14,-0.2526,0.0301,0.2827,0.137684,27.994,-380.813264,-380.806006,-380.805062,-380.845438,9
36243,N#CCC1C2C3CC1C23,4.2698,78.71,-0.2624,0.0379,0.3003,0.149446,28.912,-364.776579,-364.769195,-364.768251,-364.809064,9
36244,N#CCC1C2C3CC1N23,3.6117,74.78,-0.2582,0.029,0.2871,0.138063,27.915,-380.824684,-380.817394,-380.81645,-380.857169,9
36245,N#CCC1C2C3CN1C23,5.5102,75.33,-0.2405,0.0328,0.2733,0.137637,28.118,-380.80178,-380.794528,-380.793584,-380.834103,9
36246,N#CCC1C2C3OC1C23,4.9363,71.32,-0.2508,0.0343,0.285,0.12504,27.534,-400.691636,-400.684466,-400.683522,-400.723915,9
36247,N#CCC1C2CC3C2N13,5.6017,75.52,-0.2543,0.0361,0.2905,0.137592,28.104,-380.81387,-380.806569,-380.805625,-380.846274,9
36248,N#CCN1C2C3CC1C23,4.4628,75.61,-0.2322,0.0244,0.2567,0.137216,28.185,-380.804324,-380.797083,-380.796139,-380.836661,9
36249,C#CCC1C2C3CC2C13,0.7513,85.6,-0.2555,0.0583,0.3138,0.159057,30.84,-348.642499,-348.634723,-348.633779,-348.675125,9
36250,C#CCC1C2C3CC2N13,1.44,82.05,-0.2343,0.0522,0.2865,0.147316,30.128,-364.675488,-364.667809,-364.666865,-364.708044,9
36251,C#CCC1C2C3CN2C13,1.6237,81.83,-0.2335,0.0525,0.286,0.147346,30.059,-364.672832,-364.665157,-364.664212,-364.705392,9
36252,C#CCC1C2C3OC2C13,1.5066,77.1,-0.235,0.0474,0.2824,0.134638,29.664,-384.553758,-384.546161,-384.545217,-384.586299,9
36253,C#CCN1C2C3CC2C13,1.4661,82.32,-0.2195,0.0464,0.2659,0.146879,30.217,-364.668382,-364.660739,-364.659795,-364.700809,9
36254,C#CCN1C2C3NC2C13,1.1078,78.15,-0.2229,0.0383,0.2611,0.135378,29.521,-380.70044,-380.692915,-380.691971,-380.732802,9
36255,C#CCN1C2C3OC2C13,1.1444,73.99,-0.2329,0.032,0.2649,0.12223,29.074,-400.576986,-400.569516,-400.568572,-400.60932,9
36256,N#CCC1C2C3CC2C13,4.1376,80.51,-0.3,0.0378,0.3378,0.14891,28.692,-364.751647,-364.744258,-364.743314,-364.784086,9
36257,N#CCC1C2C3CC2N13,5.5029,77.17,-0.2466,0.0339,0.2805,0.137034,28.04,-380.782416,-380.775117,-380.774172,-380.814757,9
36258,N#CCC1C2C3CN2C13,4.1154,76.82,-0.2457,0.0315,0.2772,0.13714,27.942,-380.78098,-380.773685,-380.772741,-380.81336,9
36259,N#CCC1C2C3OC2C13,3.0887,72.12,-0.2472,0.0269,0.2741,0.124433,27.539,-400.661946,-400.654731,-400.653787,-400.694302,9
36260,N#CCN1C2C3CC2C13,4.6378,77.23,-0.2387,0.0252,0.2639,0.136653,28.101,-380.776411,-380.769146,-380.768202,-380.808678,9
36261,N#CCN1C2C3NC2C13,3.1516,73.14,-0.2395,0.0174,0.257,0.125119,27.424,-396.807958,-396.800806,-396.799862,-396.840161,9
36262,N#CCN1C2C3OC2C13,3.2976,69.01,-0.2525,0.0109,0.2635,0.111948,26.987,-416.683872,-416.67677,-416.675826,-416.716056,9
36263,C#CCC1C2C3CC3C12,1.0509,84.95,-0.2104,0.0564,0.2667,0.158695,32.415,-348.633101,-348.62493,-348.623985,-348.666245,9
36264,C#CCC1C2C3CC3N12,1.6973,81.39,-0.2207,0.0459,0.2666,0.146833,31.583,-364.670282,-364.662228,-364.661284,-364.70332,9
36265,C#CCC1C2C3CN3C12,1.0181,81.52,-0.2246,0.0482,0.2728,0.147056,31.422,-364.671446,-364.663424,-364.66248,-364.704395,9
36266,C#CCC1C2C3NC3C12,2.6819,81.32,-0.2123,0.0598,0.2721,0.146829,31.698,-364.676713,-364.668624,-364.66768,-364.710426,9
36267,C#CCC1C2C3OC3C12,2.3135,77.11,-0.2345,0.0457,0.2802,0.134161,30.867,-384.562756,-384.554788,-384.553844,-384.596339,9
36268,C#CCN1C2C3CC3C12,1.5574,82.26,-0.2183,0.0482,0.2666,0.146279,31.792,-364.665347,-364.657268,-364.656324,-364.698259,9
36269,C#CCN1C2C3NC3C12,3.0465,78.61,-0.2121,0.0521,0.2642,0.134532,31.016,-380.707974,-380.70004,-380.699096,-380.740923,9
36270,C#CCN1C2C3OC3C12,2.203,74.48,-0.2287,0.0366,0.2653,0.121886,30.155,-400.592985,-400.585173,-400.584229,-400.625888,9
36271,N#CCC1C2C3CC3C12,4.4807,79.71,-0.2248,0.0374,0.2622,0.148553,30.244,-364.742032,-364.734254,-364.73331,-364.774984,9
36272,N#CCC1C2C3CC3N12,4.6977,76.19,-0.2352,0.0266,0.2619,0.136634,29.45,-380.777914,-380.77025,-380.769306,-380.810733,9
36273,N#CCC1C2C3CN3C12,2.9546,76.36,-0.2387,0.0285,0.2672,0.136864,29.281,-380.779562,-380.771929,-380.770985,-380.812303,9
36274,N#CCC1C2C3NC3C12,6.0325,76.04,-0.2265,0.0436,0.2701,0.136712,29.494,-380.787146,-380.779466,-380.778522,-380.820559,9
36275,N#CCC1C2C3OC3C12,5.1683,71.89,-0.2517,0.0303,0.282,0.124014,28.691,-400.672365,-400.664802,-400.663858,-400.705622,9
36276,N#CCN1C2C3CC3C12,5.1203,76.91,-0.2346,0.028,0.2626,0.136109,29.642,-380.773524,-380.765841,-380.764896,-380.806206,9
36277,N#CCN1C2C3NC3C12,6.5862,73.22,-0.2284,0.0363,0.2647,0.124392,28.835,-396.817552,-396.810027,-396.809083,-396.85022,9
36278,N#CCN1C2C3OC3C12,5.5551,69.15,-0.2469,0.021,0.2679,0.111711,28.0,-416.70166,-416.694251,-416.693307,-416.734282,9
36279,C#CCC1C2CC1C=C2,0.5962,85.2,-0.2259,0.0142,0.2401,0.159809,31.484,-348.682288,-348.674467,-348.673523,-348.714836,9
36280,C#CCC1C2OC1C=C2,1.6919,77.43,-0.2396,-0.0036,0.2361,0.13537,30.196,-384.601605,-384.593947,-384.593003,-384.634035,9
36281,C#CCN1C2CC1C=C2,1.3604,82.1,-0.2149,0.0081,0.223,0.147381,30.922,-364.705866,-364.698155,-364.697211,-364.738218,9
36282,N#CCC1C2CC1C=C2,3.9884,80.15,-0.2392,0.0022,0.2414,0.149612,29.347,-364.791174,-364.783736,-364.782792,-364.823553,9
36283,N#CCC1C2OC1C=C2,3.8684,72.48,-0.2535,-0.016,0.2375,0.125154,28.055,-400.710156,-400.702886,-400.701942,-400.742392,9
36284,N#CCN1C2CC1C=C2,4.5556,77.06,-0.2346,-0.0047,0.2298,0.137115,28.819,-380.813974,-380.806632,-380.805688,-380.846204,9
36285,C#CCC1C2CC1CC2,0.7078,87.53,-0.258,0.0576,0.3156,0.184204,32.622,-349.912694,-349.904577,-349.903633,-349.945549,9
36286,C#CCC1C2CC1OC2,1.1993,80.2,-0.2375,0.0522,0.2898,0.159972,31.202,-385.827849,-385.819958,-385.819013,-385.860607,9
36287,C#CCC1C2CCC1O2,1.4412,79.59,-0.2454,0.0516,0.297,0.160046,31.248,-385.834619,-385.826693,-385.825748,-385.867464,9
36288,N#CCC1C2CC1CC2,4.084,82.45,-0.3043,0.0375,0.3418,0.174043,30.485,-366.021811,-366.01408,-366.013136,-366.054476,9
36289,N#CCC1C2CC1OC2,2.9247,75.27,-0.2512,0.0318,0.283,0.149748,29.095,-401.936232,-401.928716,-401.927772,-401.968822,9
36290,N#CCC1C2CCC1O2,3.6312,74.71,-0.2606,0.0306,0.2912,0.14973,29.183,-401.942715,-401.935143,-401.934199,-401.975495,9
36291,N#CCC1C2CN1CC2,3.4358,78.75,-0.2435,0.0322,0.2758,0.162435,29.63,-382.050087,-382.042496,-382.041552,-382.082771,9
36292,N#CCN1C2CC1CC2,4.5206,79.54,-0.2334,0.027,0.2604,0.161676,29.96,-382.048685,-382.041035,-382.040091,-382.081252,9
36293,C#CCC1C2CC=CC12,0.9517,85.55,-0.2301,0.0171,0.2472,0.159586,32.051,-348.716396,-348.708216,-348.707272,-348.749517,9
36294,C#CCC1C2OC=NC12,1.1104,73.11,-0.2457,0.0081,0.2538,0.124516,29.174,-400.702723,-400.694991,-400.694046,-400.735821,9
36295,C#CCN1C2CC=CC12,1.7058,82.21,-0.2292,0.0035,0.2327,0.147499,31.203,-364.747784,-364.739781,-364.738837,-364.780704,9
36296,N#CCC1C2C=CCN12,4.487,76.77,-0.2328,-0.0071,0.2257,0.137513,29.022,-380.860363,-380.852776,-380.851831,-380.89289,9
36297,N#CCC1C2CC=CC12,4.3463,80.44,-0.2436,0.0044,0.248,0.149442,29.873,-364.825884,-364.818107,-364.817162,-364.858786,9
36298,N#CCC1C2OC=NC12,3.0846,68.07,-0.2629,-0.0054,0.2575,0.114267,27.04,-416.810968,-416.803615,-416.802671,-416.844006,9
36299,N#CCN1C2CC=CC12,4.9563,77.16,-0.2475,-0.0108,0.2367,0.137262,29.078,-380.856023,-380.848399,-380.847455,-380.888804,9
36300,C#CCC1C2CCCC12,0.9026,86.99,-0.2517,0.0599,0.3116,0.183663,33.587,-349.921566,-349.912848,-349.911904,-349.955674,9
36301,C#CCC1C2CCOC12,2.0659,80.81,-0.2404,0.0599,0.3003,0.159408,32.009,-385.839217,-385.830806,-385.829862,-385.872846,9
36302,C#CCC1C2COCC12,1.7522,80.31,-0.2465,0.0602,0.3066,0.159753,31.848,-385.844725,-385.836405,-385.835461,-385.878071,9
36303,C#CCC1C2OCOC12,1.4478,73.42,-0.2477,0.0568,0.3045,0.135285,30.389,-421.759614,-421.751476,-421.750532,-421.793212,9
36304,C#CCN1C2CCCC12,1.6224,83.86,-0.2231,0.049,0.2721,0.17155,32.739,-365.954602,-365.946055,-365.94511,-365.988343,9
36305,C#CCN1C2COCC12,1.2036,77.27,-0.2281,0.0472,0.2754,0.147659,30.984,-401.876032,-401.867871,-401.866927,-401.909203,9
36306,N#CCC1C2CCCC12,4.2282,81.88,-0.277,0.0406,0.3175,0.173492,31.432,-366.030925,-366.022603,-366.021659,-366.064898,9
36307,N#CCC1C2CCCN12,4.6013,78.32,-0.2377,0.0328,0.2705,0.16159,30.625,-382.066218,-382.058062,-382.057117,-382.099809,9
36308,N#CCC1C2CCOC12,5.3519,75.68,-0.2558,0.0401,0.2959,0.1492,29.874,-401.948337,-401.940303,-401.939359,-401.981862,9
36309,N#CCC1C2COCC12,4.4911,75.27,-0.2631,0.0405,0.3036,0.149613,29.674,-401.954062,-401.94616,-401.945216,-401.987137,9
36310,N#CCC1C2OCOC12,4.4275,68.36,-0.2675,0.0369,0.3043,0.125074,28.259,-437.868367,-437.860607,-437.859663,-437.901928,9
36311,N#CCN1C2CCCC12,4.6858,78.88,-0.2428,0.0287,0.2715,0.161265,30.653,-382.062596,-382.054408,-382.053464,-382.096388,9
36312,N#CCN1C2COCC12,4.5218,72.31,-0.2471,0.0265,0.2736,0.137383,28.88,-417.983903,-417.976126,-417.975182,-418.016952,9
36313,C#CCC1C=CC2CC12,0.8533,86.1,-0.2297,0.017,0.2467,0.159658,32.115,-348.716644,-348.708509,-348.707564,-348.749431,9
36314,C#CCC1C=CC2NC12,1.9888,82.61,-0.2356,0.0092,0.2448,0.148197,31.311,-364.756063,-364.748038,-364.747093,-364.788859,9
36315,C#CCC1C=CC2OC12,1.6598,78.26,-0.2488,-0.005,0.2438,0.135397,30.562,-384.639327,-384.631384,-384.63044,-384.672123,9
36316,C#CCN1C=NC2CC12,2.7758,77.67,-0.2088,0.02,0.2288,0.136398,30.37,-380.817823,-380.809813,-380.808869,-380.851102,9
36317,N#CCC1C=CC2CC12,4.2838,80.82,-0.243,0.0033,0.2463,0.149445,29.988,-364.825575,-364.817812,-364.816868,-364.858219,9
36318,N#CCC1C=CC2CN12,5.19,77.25,-0.2366,-0.0088,0.2278,0.1375,29.131,-380.859869,-380.852248,-380.851304,-380.892472,9
36319,N#CCC1C=CC2NC12,5.15,77.32,-0.2494,-0.0047,0.2447,0.138009,29.153,-380.865284,-380.857647,-380.856702,-380.897907,9
36320,N#CCC1C=CC2OC12,3.7945,73.04,-0.2633,-0.0192,0.2441,0.125181,28.428,-400.747705,-400.740144,-400.7392,-400.780331,9
36321,N#CCN1C=NC2CC12,3.3797,72.9,-0.2261,0.0015,0.2276,0.126056,28.349,-396.923725,-396.916091,-396.915147,-396.95671,9
36322,C#CC1CC(CC#N)C1,3.5792,83.23,-0.2662,0.0284,0.2946,0.146896,33.22,-364.787808,-364.778783,-364.777839,-364.822351,9
36323,C#CC1CC(CC#N)N1,4.0994,78.26,-0.2445,0.0179,0.2625,0.135712,32.358,-380.826845,-380.818037,-380.817093,-380.861034,9
36324,C#CC1CC(CC#N)O1,5.3414,75.48,-0.2721,0.005,0.277,0.122843,31.494,-400.707,-400.698196,-400.697252,-400.742066,9
36325,C#CC1CN(C1)CC#N,4.1491,80.17,-0.2428,0.016,0.2588,0.134961,32.143,-380.816339,-380.807444,-380.806499,-380.850723,9
36326,C#CCC1CC(C1)C#C,0.5243,88.42,-0.2559,0.0433,0.2993,0.15707,35.324,-348.67796,-348.668545,-348.667601,-348.712606,9
36327,C#CCC1CC(C1)C#N,3.8738,82.75,-0.2733,0.0257,0.299,0.146967,33.124,-364.786265,-364.777235,-364.776291,-364.82075,9
36328,C#CCC1CC(N1)C#N,4.6091,79.27,-0.2512,0.013,0.2642,0.135577,32.399,-380.824853,-380.815983,-380.815039,-380.859109,9
36329,C#CCC1CC(O1)C#C,2.1067,81.17,-0.2538,0.0197,0.2735,0.132978,33.654,-384.599002,-384.589778,-384.588834,-384.63396,9
36330,C#CCC1CC(O1)C#N,4.26,75.66,-0.2696,-0.0018,0.2678,0.122721,31.581,-400.704256,-400.695407,-400.694463,-400.738908,9
36331,C#CCN1CC(C1)C#C,0.5414,85.53,-0.2267,0.0372,0.2639,0.145268,34.264,-364.711145,-364.701908,-364.700964,-364.745605,9
36332,C#CCN1CC(C1)C#N,3.2722,80.1,-0.2429,0.0198,0.2628,0.135128,32.101,-380.818435,-380.809579,-380.808635,-380.852709,9
36333,N#CCC1CC(C1)C#N,3.3743,77.55,-0.3192,0.0107,0.3299,0.13673,31.044,-380.893287,-380.884615,-380.883671,-380.927645,9
36334,N#CCC1CC(N1)C#N,4.5083,74.19,-0.2671,-0.0014,0.2657,0.125202,30.424,-396.930956,-396.922422,-396.921478,-396.9651,9
36335,N#CCC1CC(O1)C#N,5.6948,70.6,-0.2991,-0.0151,0.2841,0.11249,29.496,-416.810285,-416.801807,-416.800863,-416.844762,9
36336,C1C(CN1CC#N)C#N,2.8383,74.97,-0.2628,0.0031,0.266,0.124851,30.066,-396.924223,-396.915717,-396.914773,-396.958375,9
36337,C#CCC1CC11CCC1,0.9238,89.64,-0.2519,0.0579,0.3097,0.181277,35.248,-349.896877,-349.887554,-349.886609,-349.931598,9
36338,C#CCC1CC11CCO1,1.7343,82.3,-0.2265,0.0539,0.2804,0.15731,33.687,-385.818271,-385.809184,-385.80824,-385.85282,9
36339,C#CCC1CC11COC1,1.236,81.94,-0.2444,0.0474,0.2919,0.157545,33.393,-385.813711,-385.804661,-385.803717,-385.8482,9
36340,C#CCC1NC11CCC1,1.8837,86.22,-0.2392,0.0584,0.2975,0.170023,34.407,-365.942508,-365.9334,-365.932456,-365.976921,9
36341,C#CCC1NC11COC1,1.5196,78.6,-0.246,0.0476,0.2936,0.146159,32.6,-401.857913,-401.849021,-401.848076,-401.892272,9
36342,C#CCC1OC11CCC1,2.1153,82.4,-0.2563,0.0516,0.3078,0.157194,33.711,-385.827563,-385.818547,-385.817602,-385.86194,9
36343,C#CCC1OC11COC1,1.5445,74.85,-0.2573,0.042,0.2993,0.133335,31.901,-421.741784,-421.732989,-421.732045,-421.776084,9
36344,C#CCN1CC12CCC2,0.9227,84.74,-0.2293,0.0401,0.2693,0.169609,34.318,-365.931616,-365.922601,-365.921657,-365.965472,9
36345,C#CCN1CC12COC2,1.8154,77.18,-0.2394,0.0303,0.2697,0.1459,32.45,-401.848259,-401.839513,-401.838569,-401.881948,9
36346,N#CCC1CC11CCC1,4.3774,84.42,-0.2772,0.0382,0.3155,0.171127,33.099,-366.006057,-365.997123,-365.996179,-366.040588,9
36347,N#CCC1CC11CCO1,4.5561,77.18,-0.2407,0.0343,0.275,0.14714,31.55,-401.926845,-401.918146,-401.917202,-401.9612,9
36348,N#CCC1CC11COC1,2.334,76.82,-0.2562,0.0279,0.2841,0.147367,31.267,-401.921908,-401.913241,-401.912297,-401.956208,9
36349,N#CCC1NC11CCC1,4.9439,81.02,-0.2569,0.0382,0.295,0.15983,32.273,-382.051449,-382.04272,-382.041776,-382.085718,9
36350,N#CCC1NC11COC1,2.9607,73.51,-0.2604,0.028,0.2884,0.135936,30.488,-417.965915,-417.957402,-417.956458,-418.000108,9
36351,N#CCC1OC11CCC1,5.2758,77.25,-0.2772,0.0304,0.3076,0.146969,31.598,-401.935253,-401.926616,-401.925671,-401.969465,9
36352,N#CCC1OC11COC1,3.2819,69.81,-0.2693,0.0203,0.2897,0.123073,29.815,-437.848444,-437.840023,-437.839079,-437.882573,9
36353,C1CC2(C1)CN2CC#N,4.813,81.39,-0.2503,0.0259,0.2762,0.159198,32.219,-382.038854,-382.03015,-382.029206,-382.072936,9
36354,C1C2(N1CC#N)COC2,2.8716,73.83,-0.2598,0.0154,0.2751,0.135342,30.422,-417.953326,-417.944851,-417.943907,-417.987339,9
36355,C#CCC1CC1C1CC1,0.813,90.0,-0.2467,0.057,0.3037,0.181155,35.811,-349.892175,-349.882654,-349.88171,-349.927385,9
36356,C#CCC1CC1C1CO1,2.2782,81.7,-0.2534,0.0604,0.3138,0.157618,33.8,-385.816711,-385.80761,-385.806665,-385.851189,9
36357,C#CCC1CC1N1CC1,1.8818,87.2,-0.2359,0.0619,0.2977,0.169332,34.74,-365.928373,-365.919088,-365.918144,-365.963187,9
36358,C#CCC1CN1C1CC1,1.1865,85.3,-0.2297,0.0511,0.2808,0.169213,34.873,-365.926787,-365.917536,-365.916592,-365.961554,9
36359,C#CCC1NC1C1CN1,2.8921,81.71,-0.2375,0.0552,0.2927,0.159443,33.481,-381.978701,-381.969736,-381.968792,-382.013012,9
36360,C#CCC1NC1C1CO1,2.2262,79.08,-0.2507,0.0481,0.2989,0.145885,33.177,-401.857092,-401.847969,-401.847025,-401.892127,9
36361,C#CCC1OC1C1CC1,2.1654,83.12,-0.2578,0.0511,0.309,0.157076,34.176,-385.818855,-385.809566,-385.808621,-385.854016,9
36362,C#CCC1OC1C1CN1,1.9869,77.87,-0.2495,0.0481,0.2975,0.146523,32.767,-401.859937,-401.851033,-401.850089,-401.89434,9
36363,C#CCC1OC1C1CO1,2.4073,74.91,-0.2587,0.0491,0.3078,0.133386,32.174,-421.740119,-421.731248,-421.730304,-421.774562,9
36364,C#CCN1CC1C1CC1,1.0465,85.23,-0.2238,0.0393,0.2631,0.169518,34.82,-365.923838,-365.914581,-365.913637,-365.958309,9
36365,C#CCN1CC1C1CN1,0.7212,81.88,-0.2262,0.0335,0.2597,0.158352,33.795,-381.963163,-381.954063,-381.953119,-381.997557,9
36366,C#CCN1CC1C1CO1,2.2306,78.67,-0.2337,0.0462,0.28,0.145669,32.873,-401.8457,-401.836739,-401.835795,-401.88007,9
36367,N#CCC1CC1C1CC1,4.2834,84.72,-0.2643,0.0376,0.3018,0.170976,33.663,-366.001363,-365.992224,-365.99128,-366.03645,9
36368,N#CCC1CC1C1CO1,5.4391,76.49,-0.2826,0.0406,0.3232,0.147484,31.624,-401.926104,-401.917412,-401.916468,-401.960335,9
36369,N#CCC1CC1N1CC1,5.2632,82.01,-0.2504,0.0429,0.2933,0.159232,32.551,-382.038079,-382.029211,-382.028267,-382.072624,9
36370,N#CCC1CN1C1CC1,3.9677,80.43,-0.243,0.0308,0.2738,0.159018,32.74,-382.035066,-382.0262,-382.025255,-382.069646,9
36371,N#CCC1NC1C1CC1,4.7404,81.49,-0.2594,0.0373,0.2967,0.159642,32.802,-382.044558,-382.035554,-382.03461,-382.07966,9
36372,N#CCC1NC1C1CN1,5.0163,76.58,-0.2501,0.0347,0.2848,0.149295,31.318,-398.087241,-398.078686,-398.077741,-398.1213,9
36373,N#CCC1NC1C1CO1,5.7591,73.45,-0.2701,0.0375,0.3076,0.136159,30.722,-417.967022,-417.958496,-417.957552,-418.001138,9
36374,N#CCC1OC1C1CC1,5.2878,77.94,-0.2761,0.0298,0.3059,0.146871,32.055,-401.926469,-401.917568,-401.916624,-401.961419,9
36375,N#CCC1OC1C1CN1,4.8933,72.83,-0.2616,0.0266,0.2881,0.136278,30.654,-417.967219,-417.958698,-417.957754,-418.001433,9
36376,N#CCC1OC1C1CO1,5.6781,69.78,-0.2853,0.0285,0.3139,0.123197,30.023,-437.848186,-437.839724,-437.83878,-437.882379,9
36377,N#CCN1CC1C1CC1,2.5674,78.8,-0.2448,0.0215,0.2663,0.159281,32.679,-382.029344,-382.020457,-382.019513,-382.06376,9
36378,N#CCN1CC1C1CN1,3.6496,76.82,-0.2414,0.0135,0.255,0.148049,31.746,-398.07033,-398.061567,-398.060623,-398.104701,9
36379,N#CCN1CC1C1CO1,3.4378,74.3,-0.2569,0.0154,0.2722,0.135024,30.996,-417.950633,-417.941905,-417.94096,-417.985359,9
36380,C#CCC1CC1CC#C,0.3842,88.13,-0.2597,0.0474,0.3071,0.156263,36.342,-348.671121,-348.661238,-348.660294,-348.706698,9
36381,C#CCC1CC1CC#N,3.6115,82.85,-0.2705,0.0306,0.301,0.146124,34.166,-364.779571,-364.770084,-364.76914,-364.81496,9
36382,C#CCC1CN1CC#C,1.0343,82.91,-0.2333,0.035,0.2683,0.144634,35.304,-364.702727,-364.693197,-364.692253,-364.737434,9
36383,C#CCC1CN1CC#N,2.4709,77.66,-0.253,0.0161,0.2691,0.134361,33.223,-380.810426,-380.801252,-380.800308,-380.844981,9
36384,C#CCC1NC1CC#C,1.6153,84.98,-0.2484,0.049,0.2973,0.144948,35.485,-364.714397,-364.70465,-364.703706,-364.749967,9
36385,C#CCC1NC1CC#N,4.1182,79.73,-0.264,0.0312,0.2952,0.134757,33.327,-380.822591,-380.813233,-380.812289,-380.858,9
36386,C#CCC1OC1CC#C,2.0567,81.24,-0.2617,0.0425,0.3043,0.132029,34.745,-384.595845,-384.586183,-384.585238,-384.631437,9
36387,C#CCC1OC1CC#N,4.6992,76.05,-0.2753,0.0234,0.2987,0.121783,32.627,-400.702721,-400.693433,-400.692489,-400.738178,9
36388,C#CCN1CC1CC#N,4.0083,77.81,-0.2484,0.0217,0.2701,0.134481,33.131,-380.810872,-380.801748,-380.800804,-380.845373,9
36389,N#CCC1CC1CC#N,2.5263,77.62,-0.3152,0.0164,0.3317,0.135928,32.051,-380.88689,-380.877784,-380.87684,-380.92209,9
36390,N#CCC1CN1CC#N,3.7053,72.61,-0.2683,0.0031,0.2714,0.124112,31.124,-396.91739,-396.908597,-396.907653,-396.951755,9
36391,N#CCC1NC1CC#N,3.467,74.54,-0.2861,0.0181,0.3042,0.124515,31.227,-396.92964,-396.920656,-396.919712,-396.964885,9
36392,N#CCC1OC1CC#N,4.6821,70.91,-0.3054,0.01,0.3154,0.111473,30.57,-416.808386,-416.799454,-416.79851,-416.843749,9
36393,C#CCC1CC2(C1)CC2,0.6277,89.49,-0.2549,0.0548,0.3097,0.181328,35.256,-349.898385,-349.889216,-349.888272,-349.932766,9
36394,C#CCC1CC2(CC2)O1,1.98,82.33,-0.2281,0.0508,0.2789,0.157075,33.857,-385.823082,-385.814129,-385.813185,-385.857477,9
36395,C#CCC1CC2(CO2)C1,1.613,81.88,-0.26,0.0483,0.3083,0.157374,33.593,-385.824801,-385.815921,-385.814977,-385.858938,9
36396,C#CCN1CC2(C1)CN2,1.8074,83.1,-0.2199,0.0392,0.2591,0.158214,33.319,-381.970575,-381.961725,-381.96078,-382.004518,9
36397,C#CCN1CC2(C1)CO2,2.3477,79.32,-0.2242,0.0371,0.2614,0.14532,32.643,-401.853105,-401.844329,-401.843385,-401.887066,9
36398,C1CC12CC(C2)CC#N,4.0159,84.39,-0.2762,0.0345,0.3106,0.171196,33.104,-366.007323,-365.998544,-365.9976,-366.0415,9
36399,N#CCC1CC2(CC2)O1,5.277,77.21,-0.243,0.0294,0.2724,0.146898,31.717,-401.931068,-401.922498,-401.921554,-401.965321,9
36400,N#CCC1CC2(CO2)C1,3.404,76.82,-0.2711,0.0279,0.299,0.147204,31.461,-401.933089,-401.924593,-401.923648,-401.967043,9
36401,C1CC12CN(C2)CC#N,4.4158,81.73,-0.2351,0.0218,0.2569,0.159274,32.125,-382.037055,-382.028407,-382.027463,-382.070993,9
36402,C1C2(N1)CN(C2)CC#N,3.7665,78.05,-0.2383,0.018,0.2563,0.147963,31.252,-398.077933,-398.069438,-398.068494,-398.111771,9
36403,C1C2(CN1CC#N)CO2,4.6989,74.27,-0.2436,0.0156,0.2592,0.135071,30.578,-417.96,-417.951583,-417.950639,-417.993843,9
36404,C#CCC1CC2CC1C2,0.8346,87.64,-0.2567,0.0591,0.3159,0.184197,32.499,-349.914482,-349.906421,-349.905477,-349.947188,9
36405,C#CCC1CC2CC1O2,1.6896,80.13,-0.246,0.0571,0.3031,0.159851,31.238,-385.836373,-385.828449,-385.827505,-385.869079,9
36406,C#CCC1OC2CC1C2,1.4721,80.35,-0.2414,0.052,0.2934,0.159932,31.131,-385.835085,-385.827268,-385.826324,-385.867698,9
36407,N#CCC1CC2CC1C2,4.2164,82.52,-0.307,0.0391,0.3461,0.174062,30.346,-366.023661,-366.015984,-366.01504,-366.056203,9
36408,N#CCC1CC2CC1O2,4.0508,75.11,-0.2625,0.0371,0.2996,0.14971,29.071,-401.945414,-401.937887,-401.936942,-401.977915,9
36409,N#CCC1CC2CN1C2,5.4882,79.15,-0.2419,0.0376,0.2795,0.162385,29.51,-382.050318,-382.042801,-382.041856,-382.082756,9
36410,N#CCC1OC2CC1C2,3.6272,75.36,-0.2579,0.0314,0.2893,0.149614,29.08,-401.943357,-401.935887,-401.934943,-401.975871,9
36411,N#CCN1CC2CC1C2,4.5644,79.59,-0.2285,0.0278,0.2563,0.161617,29.771,-382.050922,-382.043291,-382.042347,-382.083531,9
36412,C#CCC1CC2CC2C1,0.7784,87.08,-0.2571,0.0557,0.3128,0.183467,33.721,-349.923074,-349.914504,-349.91356,-349.956409,9
36413,C#CCC1CC2CC2O1,1.9701,80.97,-0.2392,0.0557,0.2949,0.158829,32.349,-385.843436,-385.835043,-385.834099,-385.876884,9
36414,C#CCC1CC2OC2C1,2.0787,79.83,-0.2546,0.0561,0.3107,0.159474,31.985,-385.854524,-385.846312,-385.845368,-385.88744,9
36415,C#CCC1OC2CC2O1,1.4332,73.73,-0.2502,0.0516,0.3018,0.134576,30.832,-421.766659,-421.758541,-421.757597,-421.799854,9
36416,C#CCN1CC2NC2C1,2.3185,80.97,-0.2059,0.0506,0.2565,0.160225,31.995,-381.9969,-381.988628,-381.987684,-382.030057,9
36417,C#CCN1CC2OC2C1,1.4212,76.92,-0.2139,0.044,0.2579,0.147447,31.162,-401.88128,-401.873131,-401.872186,-401.914346,9
36418,N#CCC1CC2CC2C1,4.1215,81.88,-0.2772,0.0357,0.3128,0.173214,31.629,-366.03211,-366.023892,-366.022948,-366.065342,9
36419,N#CCC1CC2CC2O1,5.2721,75.89,-0.2536,0.035,0.2885,0.148673,30.201,-401.951939,-401.943934,-401.94299,-401.985204,9
36420,N#CCC1CC2CN2C1,4.1293,78.27,-0.2388,0.0293,0.2682,0.161461,30.723,-382.06742,-382.059323,-382.058379,-382.100639,9
36421,N#CCC1CC2OC2C1,4.6659,74.67,-0.2735,0.0363,0.3098,0.149315,29.83,-401.963749,-401.95593,-401.954986,-401.996471,9
36422,N#CCC1OC2CC2O1,4.5913,68.77,-0.2659,0.0298,0.2956,0.124308,28.749,-437.874063,-437.866313,-437.865369,-437.907099,9
36423,N#CCN1CC2CC2C1,3.2436,79.23,-0.2329,0.0268,0.2597,0.161428,30.667,-382.070045,-382.061998,-382.061054,-382.103015,9
36424,N#CCN1CC2NC2C1,5.6096,75.77,-0.2262,0.0307,0.2569,0.150074,29.843,-398.105673,-398.097798,-398.096854,-398.138653,9
36425,N#CCN1CC2OC2C1,4.487,71.75,-0.2341,0.0235,0.2576,0.137242,29.044,-417.989161,-417.98139,-417.980446,-418.022091,9
36426,C#CCC1CC2CCC12,0.8605,87.89,-0.2516,0.0587,0.3103,0.182504,33.745,-349.894919,-349.886184,-349.88524,-349.928929,9
36427,C#CCC1CC2COC12,1.7779,80.54,-0.2436,0.0572,0.3008,0.15883,31.896,-385.819896,-385.811492,-385.810548,-385.853545,9
36428,C#CCC1CC2OCC12,1.6578,80.48,-0.243,0.0511,0.2941,0.158788,31.95,-385.816962,-385.808519,-385.807575,-385.850849,9
36429,C#CCC1NC2COC12,2.6913,77.15,-0.2326,0.0544,0.287,0.147461,31.321,-401.86011,-401.851895,-401.85095,-401.893439,9
36430,C#CCC1OC2CCC12,2.1924,81.07,-0.2414,0.0551,0.2965,0.158557,32.148,-385.820597,-385.81215,-385.811206,-385.854294,9
36431,C#CCC1OC2COC12,1.4416,73.38,-0.2532,0.0444,0.2976,0.13499,30.235,-421.743568,-421.735527,-421.734583,-421.776769,9
36432,C#CCN1CC2OCC12,2.0389,78.32,-0.2209,0.0382,0.2591,0.146587,31.187,-401.848962,-401.840661,-401.839716,-401.882348,9
36433,N#CCC1CC2CCC12,4.2456,82.76,-0.2795,0.0385,0.3181,0.172351,31.603,-366.004126,-365.995781,-365.994837,-366.037925,9
36434,N#CCC1CC2CCN12,5.0106,78.94,-0.2205,0.0301,0.2506,0.160714,30.683,-382.037057,-382.028895,-382.027951,-382.070768,9
36435,N#CCC1CC2COC12,4.129,75.48,-0.2601,0.0374,0.2976,0.148657,29.756,-401.929126,-401.921108,-401.920164,-401.9626,9
36436,N#CCC1CC2OCC12,3.8932,75.39,-0.2553,0.0311,0.2864,0.148554,29.841,-401.925414,-401.917325,-401.916381,-401.959286,9
36437,N#CCC1NC2COC12,4.6252,72.41,-0.2441,0.0384,0.2825,0.137124,29.268,-417.969187,-417.961324,-417.96038,-418.002334,9
36438,N#CCC1OC2CCC12,5.5421,75.92,-0.2585,0.0338,0.2923,0.148362,30.02,-401.928771,-401.920708,-401.919764,-401.962292,9
36439,N#CCC1OC2CNC12,6.5596,72.81,-0.2453,0.0398,0.2851,0.137091,29.276,-417.96925,-417.961395,-417.960451,-418.002373,9
36440,N#CCC1OC2COC12,4.9251,68.76,-0.2682,0.0311,0.2993,0.12458,28.201,-437.85028,-437.842575,-437.84163,-437.883354,9
36441,N#CCN1CC2CCC12,4.4976,80.59,-0.2305,0.0232,0.2537,0.160175,30.81,-382.037626,-382.02938,-382.028436,-382.071224,9
36442,N#CCN1CC2OCC12,4.4546,73.28,-0.2402,0.0166,0.2568,0.136277,29.145,-417.955948,-417.947991,-417.947047,-417.989275,9
36443,C#CCC1CCC11CC1,0.6932,88.89,-0.2551,0.0568,0.3119,0.181286,35.313,-349.897961,-349.888724,-349.88778,-349.932393,9
36444,C#CCC1CCC11CO1,1.5508,81.36,-0.2557,0.0515,0.3072,0.157538,33.563,-385.824412,-385.81551,-385.814566,-385.858428,9
36445,C#CCC1COC11CC1,1.2851,81.48,-0.2288,0.0488,0.2776,0.157271,33.726,-385.819181,-385.810151,-385.809207,-385.853694,9
36446,C#CCC1OCC11CC1,1.4563,80.41,-0.2444,0.0466,0.291,0.157712,33.461,-385.820793,-385.811912,-385.810968,-385.854737,9
36447,C#CCC1OCC11CN1,1.4757,76.86,-0.2459,0.0395,0.2854,0.146601,32.487,-401.862489,-401.853802,-401.852858,-401.896217,9
36448,C#CCC1OCC11CO1,1.5909,73.34,-0.2566,0.041,0.2976,0.13368,31.825,-421.74402,-421.7354,-421.734456,-421.77778,9
36449,N#CCC1CCC11CC1,4.1033,83.72,-0.2798,0.0367,0.3165,0.171102,33.184,-366.006983,-365.99812,-365.997176,-366.041276,9
36450,N#CCC1CCC11CN1,2.9061,80.15,-0.2546,0.0312,0.2858,0.160018,32.209,-382.048712,-382.04006,-382.039116,-382.082719,9
36451,N#CCC1CCC11CO1,3.614,76.32,-0.2747,0.0314,0.306,0.147345,31.44,-401.932718,-401.924196,-401.923251,-401.966557,9
36452,N#CCC1COC11CC1,3.2218,76.42,-0.242,0.0277,0.2697,0.147017,31.632,-401.927016,-401.918348,-401.917404,-401.961426,9
36453,N#CCC1NCC11CN1,3.2332,76.98,-0.2441,0.0322,0.2763,0.148777,31.43,-398.08825,-398.079752,-398.078808,-398.122014,9
36454,N#CCC1NCC11CO1,3.6249,73.14,-0.2504,0.0316,0.282,0.136015,30.69,-417.971354,-417.962955,-417.96201,-418.005074,9
36455,N#CCC1OCC11CC1,5.6367,76.83,-0.2613,0.0319,0.2933,0.147215,31.483,-401.926555,-401.917941,-401.916997,-401.960622,9
36456,N#CCC1OCC11CN1,4.6687,73.31,-0.2639,0.0262,0.2901,0.135984,30.562,-417.966984,-417.958548,-417.957604,-418.000885,9
36457,N#CCC1OCC11CO1,4.9208,69.56,-0.2744,0.0251,0.2995,0.123205,29.834,-437.849191,-437.840854,-437.839909,-437.883045,9
36458,C1CC12CCN2CC#N,4.4127,80.8,-0.2245,0.0254,0.2499,0.15914,32.379,-382.038092,-382.029419,-382.028475,-382.071963,9
36459,C#CC1CCC1CC#N,3.808,82.33,-0.2716,0.0223,0.294,0.147006,33.132,-364.786866,-364.777872,-364.776928,-364.821132,9
36460,C#CC1CCN1CC#N,4.2336,79.16,-0.2434,0.0072,0.2507,0.135028,32.234,-380.817684,-380.808765,-380.807821,-380.852001,9
36461,C#CC1CNC1CC#N,4.1676,79.17,-0.244,0.0212,0.2652,0.135719,32.314,-380.827205,-380.818314,-380.817369,-380.861509,9
36462,C#CC1COC1CC#N,5.2038,75.2,-0.2721,0.012,0.2841,0.122937,31.44,-400.706387,-400.697506,-400.696562,-400.741184,9
36463,C#CC1OCC1CC#N,3.0815,74.97,-0.2695,-0.0003,0.2692,0.122976,31.331,-400.703025,-400.694147,-400.693203,-400.737989,9
36464,C#CCC1CCC1C#C,0.6873,87.64,-0.2534,0.0384,0.2918,0.157195,35.284,-348.678095,-348.668725,-348.667781,-348.712494,9
36465,C#CCC1CCC1C#N,3.8407,82.07,-0.2701,0.0191,0.2892,0.147031,33.133,-364.786101,-364.77709,-364.776146,-364.820368,9
36466,C#CCC1CNC1C#N,4.3317,78.62,-0.2545,0.0077,0.2622,0.135705,32.329,-380.822396,-380.813519,-380.812575,-380.856547,9
36467,C#CCC1COC1C#C,1.465,80.08,-0.2546,0.0138,0.2684,0.133222,33.448,-384.595383,-384.586127,-384.585182,-384.630545,9
36468,C#CCC1COC1C#N,3.9123,74.47,-0.2776,-0.0074,0.2702,0.122883,31.452,-400.70034,-400.691409,-400.690465,-400.735398,9
36469,C#CCC1NCC1C#N,4.5365,79.02,-0.2464,0.0183,0.2647,0.135746,32.297,-380.825572,-380.81669,-380.815746,-380.859796,9
36470,C#CCC1OCC1C#C,1.802,80.49,-0.2495,0.0277,0.2772,0.133124,33.586,-384.598513,-384.589242,-384.588298,-384.633517,9
36471,C#CCC1OCC1C#N,2.7614,75.26,-0.2647,0.0067,0.2714,0.122874,31.478,-400.704534,-400.695627,-400.694683,-400.739356,9
36472,C#CCN1CCC1C#C,1.0909,85.63,-0.2289,0.0225,0.2513,0.145088,34.377,-364.71101,-364.701733,-364.700788,-364.745458,9
36473,C#CCN1CCC1C#N,4.2499,79.99,-0.247,0.0031,0.2501,0.134896,32.278,-380.817588,-380.808665,-380.807721,-380.851881,9
36474,N#CCC1CCC1C#N,3.9826,76.72,-0.3173,0.0062,0.3235,0.136752,31.028,-380.893713,-380.885038,-380.884094,-380.927992,9
36475,N#CCC1CNC1C#N,4.3592,73.42,-0.2686,-0.0066,0.262,0.125465,30.224,-396.929605,-396.921104,-396.92016,-396.963582,9
36476,N#CCC1COC1C#N,2.7333,69.35,-0.2961,-0.0218,0.2743,0.112587,29.393,-416.806438,-416.797862,-416.796918,-416.841413,9
36477,N#CCC1NCC1C#N,4.6565,73.78,-0.2619,0.0022,0.2641,0.125478,30.22,-396.933154,-396.924626,-396.923682,-396.967266,9
36478,N#CCC1OCC1C#N,4.1357,69.99,-0.2901,-0.009,0.2811,0.11262,29.396,-416.810921,-416.802382,-416.801437,-416.845598,9
36479,N#CCN1CCC1C#N,4.5271,74.8,-0.267,-0.014,0.253,0.124623,30.235,-396.923184,-396.91462,-396.913676,-396.957334,9
36480,C#CCC1CCC2CC12,0.812,87.3,-0.2527,0.0596,0.3123,0.183524,33.667,-349.927366,-349.918842,-349.917898,-349.96061,9
36481,C#CCC1CCC2OC12,1.7468,80.03,-0.2559,0.0562,0.3121,0.159327,32.082,-385.854722,-385.846383,-385.845439,-385.887994,9
36482,C#CCC1COC2CC12,1.4272,79.79,-0.2312,0.0527,0.2839,0.159437,32.146,-385.841529,-385.833244,-385.8323,-385.874623,9
36483,C#CCC1OCC2CC12,2.1172,81.0,-0.247,0.0597,0.3067,0.159332,32.087,-385.849132,-385.840836,-385.839892,-385.882253,9
36484,C#CCC1OCC2NC12,3.3974,77.94,-0.239,0.0611,0.3001,0.147761,31.332,-401.88811,-401.87989,-401.878946,-401.921275,9
36485,C#CCC1OCC2OC12,2.4376,73.92,-0.2521,0.0572,0.3092,0.134928,30.542,-421.77109,-421.762956,-421.762012,-421.804253,9
36486,N#CCC1CCC2CC12,4.151,82.23,-0.279,0.0396,0.3186,0.173337,31.538,-366.036726,-366.028573,-366.027629,-366.069833,9
36487,N#CCC1CCC2CN12,5.4668,78.92,-0.2439,0.0378,0.2817,0.161566,30.655,-382.072509,-382.064524,-382.063579,-382.105457,9
36488,N#CCC1CCC2NC12,5.1292,79.01,-0.2498,0.0418,0.2915,0.162001,30.701,-382.079941,-382.071911,-382.070967,-382.113017,9
36489,N#CCC1CCC2OC12,3.8853,75.02,-0.2745,0.0359,0.3104,0.149145,29.945,-401.963513,-401.955553,-401.954609,-401.996617,9
36490,N#CCC1CCN2CC12,2.8325,78.57,-0.243,0.0336,0.2766,0.161613,30.624,-382.071572,-382.063539,-382.062595,-382.104671,9
36491,N#CCC1COC2CC12,4.1716,74.79,-0.2442,0.0319,0.2761,0.149202,30.04,-401.949715,-401.941802,-401.940857,-401.982652,9
36492,N#CCC1NCC2NC12,5.4779,76.35,-0.2243,0.0421,0.2663,0.150166,30.277,-398.116986,-398.109002,-398.108057,-398.149972,9
36493,N#CCC1NCC2OC12,4.3526,72.27,-0.2357,0.0366,0.2722,0.137323,29.516,-418.000096,-417.992191,-417.991247,-418.033096,9
36494,N#CCC1OCC2CC12,5.4629,75.93,-0.2677,0.0392,0.3069,0.149185,29.939,-401.95798,-401.950072,-401.949127,-401.990918,9
36495,N#CCC1OCC2NC12,6.6252,72.87,-0.2579,0.042,0.2999,0.137626,29.161,-417.997315,-417.989489,-417.988544,-418.030298,9
36496,N#CCC1OCC2OC12,5.2483,68.9,-0.2746,0.0364,0.311,0.124751,28.401,-437.879497,-437.871747,-437.870803,-437.912495,9
36497,N#CCN1CCC2CC12,4.3528,79.11,-0.2231,0.023,0.2462,0.161261,30.819,-382.060576,-382.052556,-382.051611,-382.093607,9
36498,C#CCC1CC=CCO1,1.5861,82.75,-0.2468,0.0204,0.2673,0.158817,32.962,-385.862929,-385.854273,-385.853329,-385.896472,9
36499,C#CCC1CCC=CC1,0.6769,89.64,-0.2377,0.0299,0.2675,0.183079,34.418,-349.945079,-349.936197,-349.935253,-349.978743,9
36500,C#CCC1CCN=CO1,2.0755,78.6,-0.2485,0.0244,0.273,0.14797,31.736,-401.931105,-401.922615,-401.921671,-401.96467,9
36501,C#CCC1COC=NC1,1.7295,77.91,-0.2486,0.0224,0.2709,0.148281,31.634,-401.928345,-401.91986,-401.918916,-401.96186,9
36502,N#CCC1CC=CCO1,4.7462,77.76,-0.258,0.0096,0.2676,0.148673,30.82,-401.971819,-401.963547,-401.962603,-402.00518,9
36503,N#CCC1CCC=CC1,4.0558,84.5,-0.2479,0.0198,0.2677,0.172939,32.274,-366.054122,-366.045617,-366.044673,-366.087634,9
36504,N#CCC1CCN=CO1,4.1148,73.62,-0.2612,0.0125,0.2737,0.137735,29.642,-418.038566,-418.030452,-418.029508,-418.071952,9
36505,N#CCC1COC=NC1,2.338,73.0,-0.2612,0.0092,0.2705,0.138028,29.543,-418.035642,-418.027518,-418.026574,-418.06902,9
36506,C1CN(CC=C1)CC#N,3.2914,81.28,-0.2347,0.0167,0.2514,0.161267,31.371,-382.084254,-382.075916,-382.074972,-382.117508,9
36507,C#CCC1CCCC=C1,0.9151,90.73,-0.2377,0.0262,0.264,0.183278,34.329,-349.94454,-349.935693,-349.934749,-349.978202,9
36508,C#CCC1CCOC=N1,2.5549,79.12,-0.2472,0.021,0.2682,0.148124,31.702,-401.928993,-401.920528,-401.919584,-401.962517,9
36509,C#CCC1COCC=C1,0.8738,83.6,-0.2451,0.0179,0.263,0.1592,32.773,-385.859316,-385.850698,-385.849754,-385.89284,9
36510,C#CCC1OCCC=C1,1.786,83.92,-0.2462,0.0148,0.261,0.158974,32.897,-385.862049,-385.853412,-385.852467,-385.895643,9
36511,N#CCC1CCCC=C1,4.3522,85.41,-0.2513,0.0132,0.2645,0.173105,32.199,-366.053414,-366.044942,-366.043998,-366.086921,9
36512,N#CCC1CCOC=N1,5.7322,73.96,-0.265,0.0078,0.2728,0.138007,29.534,-418.037919,-418.029851,-418.028907,-418.071232,9
36513,N#CCC1COCC=C1,3.4306,78.41,-0.2596,0.0046,0.2642,0.148977,30.664,-401.967477,-401.959228,-401.958284,-402.000854,9
36514,N#CCC1OCCC=C1,5.1558,78.71,-0.2629,0.0015,0.2643,0.148814,30.76,-401.970906,-401.962653,-401.961709,-402.00432,9
36515,C#CCC1CCCCC1,0.7706,91.39,-0.2574,0.0562,0.3136,0.207094,35.816,-351.153957,-351.144853,-351.143908,-351.187734,9
36516,C#CCC1CCCCO1,1.8455,84.77,-0.2462,0.0583,0.3045,0.182946,34.346,-387.073247,-387.064354,-387.06341,-387.106966,9
36517,C#CCC1CCCOC1,1.6148,84.51,-0.2453,0.0523,0.2976,0.183242,34.192,-387.070342,-387.061491,-387.060547,-387.103989,9
36518,C#CCC1CCOCC1,0.898,84.4,-0.2473,0.0518,0.2992,0.183237,34.166,-387.070899,-387.06207,-387.061126,-387.104494,9
36519,C#CCC1CCOCO1,1.8414,77.37,-0.2586,0.0525,0.3112,0.159387,32.498,-422.995777,-422.987223,-422.986279,-423.029267,9
36520,C#CCC1COCCO1,0.5669,77.8,-0.2378,0.0548,0.2926,0.158993,32.763,-422.98725,-422.978586,-422.977642,-423.020895,9
36521,C#CCC1COCOC1,1.6298,76.84,-0.2607,0.0479,0.3086,0.159671,32.374,-422.992247,-422.983707,-422.982763,-423.025713,9
36522,C#CCC1OCCCO1,2.1057,77.52,-0.2575,0.0572,0.3147,0.159179,32.613,-422.999125,-422.99056,-422.989616,-423.032606,9
36523,C#CCN1CCOCC1,0.9132,81.88,-0.2231,0.0395,0.2626,0.171451,33.154,-403.100858,-403.092205,-403.091261,-403.134261,9
36524,C1CCC(CC1)CC#N,4.1294,86.25,-0.3049,0.0366,0.3415,0.196999,33.648,-367.263239,-367.254527,-367.253583,-367.296829,9
36525,N#CCC1CCCCO1,5.0766,79.74,-0.2617,0.0383,0.3001,0.172792,32.213,-403.182416,-403.173905,-403.17296,-403.21596,9
36526,N#CCC1CCCOC1,4.7556,79.44,-0.258,0.0319,0.2899,0.173049,32.071,-403.178689,-403.170209,-403.169265,-403.21219,9
36527,C1COCCC1CC#N,3.2305,79.34,-0.2589,0.0317,0.2906,0.173071,32.037,-403.179622,-403.171168,-403.170223,-403.213065,9
36528,N#CCC1CCOCO1,4.4649,72.41,-0.2769,0.032,0.3089,0.149207,30.377,-439.10412,-439.095948,-439.095004,-439.137426,9
36529,N#CCC1COCCN1,4.1862,76.45,-0.2273,0.0334,0.2608,0.1616,31.502,-419.214639,-419.206259,-419.205315,-419.248092,9
36530,N#CCC1COCCO1,3.9407,72.89,-0.2522,0.034,0.2862,0.148818,30.636,-439.095576,-439.087297,-439.086353,-439.129032,9
36531,C1C(COCO1)CC#N,3.7044,71.94,-0.275,0.0268,0.3018,0.149407,30.286,-439.09977,-439.09159,-439.090646,-439.133106,9
36532,C1COC(OC1)CC#N,4.9321,72.59,-0.2772,0.0363,0.3135,0.148945,30.536,-439.107498,-439.099296,-439.098352,-439.140835,9
36533,C1CCN(CC1)CC#N,4.1942,83.81,-0.2347,0.0246,0.2593,0.185131,32.701,-383.292833,-383.28427,-383.283326,-383.326284,9
36534,C1COCCN1CC#N,3.2397,76.79,-0.2416,0.0187,0.2604,0.161225,31.077,-419.208186,-419.199896,-419.198952,-419.241456,9
36535,C#CCN=C1OC2CC12,2.8875,78.17,-0.2489,0.0117,0.2606,0.122728,30.601,-400.669582,-400.661312,-400.660368,-400.70385,9
36536,N#CCN=C1CC2CN12,1.398,75.5,-0.2523,-0.0081,0.2443,0.124448,29.451,-396.889764,-396.881686,-396.880741,-396.923481,9
36537,N#CCN=C1OC2CC12,5.8752,73.04,-0.2754,-0.0059,0.2695,0.112518,28.426,-416.777744,-416.76987,-416.768926,-416.811937,9
36538,C#CCN=C1CN=CN1,2.8061,77.73,-0.2311,-0.0087,0.2223,0.124333,30.812,-396.909842,-396.901448,-396.900504,-396.943354,9
36539,C1C(=NCC#N)NC=N1,1.6855,73.15,-0.2422,-0.0198,0.2224,0.113976,28.786,-413.017766,-413.009709,-413.008765,-413.05133,9
36540,C#CCN=C1C=CCO1,3.5075,81.1,-0.2407,-0.0336,0.2071,0.123717,30.383,-400.726153,-400.717852,-400.716908,-400.760269,9
36541,C1C=CC(=NCC#N)O1,5.5449,75.5,-0.259,-0.0474,0.2116,0.113526,28.213,-416.835437,-416.827547,-416.826603,-416.869107,9
36542,C#CCN=C1CCCO1,3.3961,80.18,-0.2405,0.0224,0.2628,0.147497,32.119,-401.930448,-401.921649,-401.920705,-401.965112,9
36543,C#CCN=C1COCO1,1.7074,72.67,-0.2511,0.0109,0.262,0.123474,30.455,-437.848201,-437.839595,-437.838651,-437.883036,9
36544,C#CCN=C1NCCO1,3.9043,77.27,-0.2275,0.0457,0.2732,0.136487,31.479,-417.982654,-417.973974,-417.973029,-418.017265,9
36545,C1CC(=NCC#N)OC1,5.4667,74.92,-0.2687,0.0049,0.2736,0.137308,29.964,-418.039978,-418.031584,-418.03064,-418.074261,9
36546,C1C(=NCC#N)OCO1,3.624,67.46,-0.2804,-0.0073,0.2732,0.113278,28.311,-453.956546,-453.948361,-453.947417,-453.990802,9
36547,C1COC(=NCC#N)N1,6.4913,72.22,-0.2428,0.0311,0.2739,0.126274,29.367,-434.092605,-434.084304,-434.08336,-434.126849,9
36548,C#CCN=COC1CC1,2.6247,81.4,-0.248,0.0202,0.2682,0.144735,34.255,-401.885259,-401.875658,-401.874714,-401.921099,9
36549,C1CC1OC=NCC#N,2.0692,76.8,-0.2653,0.0022,0.2675,0.134481,32.173,-417.993253,-417.984015,-417.98307,-418.028953,9
36550,C#CCCC#CC1CC1,0.9659,94.24,-0.2325,0.0429,0.2753,0.157161,35.621,-348.684258,-348.674214,-348.673269,-348.72175,9
36551,C#CCCC#CC1CN1,1.2798,90.58,-0.2341,0.0281,0.2622,0.146067,34.583,-364.72293,-364.713056,-364.712112,-364.759994,9
36552,C#CCCC#CC1CO1,1.6931,86.75,-0.2512,0.0187,0.2699,0.133063,33.854,-384.601688,-384.591884,-384.59094,-384.639226,9
36553,C1CC1C#CCCC#N,4.5437,88.85,-0.2458,0.0252,0.271,0.14694,33.515,-364.792402,-364.782731,-364.781787,-364.829787,9
36554,N#CCCC#CC1CN1,2.867,85.16,-0.2454,0.0127,0.2581,0.135826,32.491,-380.830462,-380.820967,-380.820023,-380.867215,9
36555,N#CCCC#CC1CO1,3.7377,81.14,-0.2658,0.004,0.2698,0.122833,31.76,-400.709102,-400.699673,-400.698728,-400.746547,9
36556,C#CCC#CCCC#N,3.8588,83.86,-0.265,0.0164,0.2814,0.121728,34.162,-363.565289,-363.555223,-363.554279,-363.60358,9
36557,C#CCCC#CCC#C,0.4968,89.65,-0.2519,0.0338,0.2858,0.131964,36.266,-347.457523,-347.447091,-347.446147,-347.496038,9
36558,C#CCCC#CCC#N,3.673,84.66,-0.2675,0.0134,0.2809,0.121695,34.161,-363.564526,-363.554466,-363.553522,-363.603254,9
36559,C(CC#N)C#CCC#N,4.0344,78.99,-0.2874,-0.0013,0.2861,0.111444,32.085,-379.671468,-379.661778,-379.660834,-379.709425,9
36560,C#CC(CCC#N)C#C,3.7209,81.23,-0.2775,0.011,0.2885,0.121243,34.724,-363.555803,-363.546036,-363.545092,-363.591144,9
36561,C#CC(CCC#N)C#N,4.0022,76.05,-0.3004,-0.0082,0.2922,0.110903,32.676,-379.660489,-379.651059,-379.650115,-379.695703,9
36562,C#CC(C#C)NCC#N,3.9969,78.3,-0.2657,-0.0059,0.2598,0.109743,34.029,-379.585972,-379.576321,-379.575377,-379.621248,9
36563,C#CC(NCC#N)C#N,4.6723,73.02,-0.2853,-0.0261,0.2593,0.099412,31.982,-395.689285,-395.679984,-395.67904,-395.724404,9
36564,C#CC(C#C)OCC#N,4.565,75.31,-0.2869,-0.0229,0.264,0.096692,33.105,-399.457853,-399.448325,-399.447381,-399.493196,9
36565,C#CC(OCC#N)C#N,3.9261,70.28,-0.3088,-0.0434,0.2653,0.086222,31.177,-415.560107,-415.550886,-415.549942,-415.595326,9
36566,C#CCCC(C#C)C#C,0.3147,86.49,-0.2593,0.0254,0.2847,0.131412,36.913,-347.447781,-347.43762,-347.436676,-347.483313,9
36567,C#CCCC(C#C)C#N,3.4824,81.33,-0.2722,0.0057,0.2779,0.121133,34.796,-363.553897,-363.544089,-363.543145,-363.589294,9
36568,C#CCNC(C#C)C#C,0.4807,81.5,-0.2413,0.0126,0.254,0.119897,36.333,-363.477011,-363.466925,-363.465981,-363.51312,9
36569,C#CCNC(C#C)C#N,4.2443,76.16,-0.262,-0.0062,0.2558,0.109603,34.238,-379.582984,-379.573251,-379.572307,-379.619029,9
36570,C#CCNC(C#N)C#N,4.3215,71.56,-0.2816,-0.0269,0.2547,0.099231,32.221,-395.685988,-395.676632,-395.675687,-395.721481,9
36571,C#CCOC(C#C)C#C,1.3165,80.57,-0.2655,-0.0054,0.2601,0.106973,35.216,-383.352835,-383.342935,-383.34199,-383.388319,9
36572,C#CCOC(C#C)C#N,3.0012,75.59,-0.2788,-0.0255,0.2533,0.09655,33.224,-399.45697,-399.447388,-399.446444,-399.492347,9
36573,C#CCOC(C#N)C#N,4.3331,70.51,-0.2918,-0.0487,0.2431,0.086042,31.308,-415.55687,-415.547605,-415.546661,-415.592122,9
36574,C(C#N)NC(C#N)C#N,2.6078,68.14,-0.3076,-0.0472,0.2604,0.088823,30.167,-411.789746,-411.780734,-411.77979,-411.824743,9
36575,C#CC1(CC1)NCC#N,4.3334,80.07,-0.2412,0.0154,0.2566,0.134207,34.027,-380.816003,-380.80672,-380.805776,-380.850625,9
36576,C#CC1(CC1)OCC#N,2.978,75.39,-0.2581,0.0035,0.2616,0.121611,32.993,-400.694621,-400.685571,-400.684627,-400.729054,9
36577,C#CC1(CC1)CCC#N,4.1944,83.19,-0.2577,0.0307,0.2884,0.146033,34.495,-364.786597,-364.777199,-364.776255,-364.821343,9
36578,C#CC1(CCC#N)CN1,5.0787,79.84,-0.2567,0.0196,0.2762,0.134862,33.501,-380.82767,-380.818416,-380.817471,-380.862411,9
36579,C#CC1(CCC#N)CO1,4.1196,75.75,-0.2788,0.0073,0.2861,0.121882,32.769,-400.706429,-400.697264,-400.696319,-400.741186,9
36580,C#CCCC1(CC1)C#C,0.976,88.35,-0.2447,0.046,0.2907,0.156187,36.672,-348.677757,-348.667966,-348.667022,-348.712699,9
36581,C#CCCC1(CC1)C#N,3.8903,82.8,-0.2675,0.0278,0.2954,0.146086,34.432,-364.785474,-364.776059,-364.775115,-364.820275,9
36582,C#CCCC1(CN1)C#C,1.3769,84.6,-0.2484,0.0369,0.2853,0.14491,35.651,-364.715038,-364.705429,-364.704485,-364.749866,9
36583,C#CCCC1(CN1)C#N,4.529,79.17,-0.2722,0.0166,0.2888,0.134627,33.552,-380.821202,-380.811935,-380.810991,-380.855904,9
36584,C#CCCC1(CO1)C#C,1.6942,80.89,-0.2586,0.0191,0.2777,0.132061,34.93,-384.598115,-384.58856,-384.587616,-384.633065,9
36585,C#CCCC1(CO1)C#N,3.5255,75.63,-0.2719,-0.0028,0.2691,0.121726,32.871,-400.702277,-400.693059,-400.692114,-400.737098,9
36586,C#CCNC1(CC1)C#N,4.4368,78.13,-0.2435,0.0192,0.2627,0.13446,34.041,-380.816922,-380.807658,-380.806714,-380.851687,9
36587,C#CCOC1(CC1)C#C,1.2274,82.04,-0.2475,0.0208,0.2683,0.131704,35.137,-384.587586,-384.578076,-384.577132,-384.622359,9
36588,C#CCOC1(CC1)C#N,3.4868,76.69,-0.2738,0.0028,0.2766,0.121397,33.049,-400.693451,-400.684274,-400.68333,-400.728118,9
36589,C1CC1(CCC#N)C#N,4.6016,77.66,-0.3019,0.0132,0.3151,0.135861,32.328,-380.892959,-380.883918,-380.882973,-380.927585,9
36590,N#CCCC1(CN1)C#N,4.0953,74.07,-0.2905,0.0042,0.2947,0.124361,31.474,-396.927985,-396.919088,-396.918144,-396.962501,9
36591,N#CCCC1(CO1)C#N,3.911,70.51,-0.3171,-0.0153,0.3019,0.11148,30.776,-416.809107,-416.800263,-416.799318,-416.843747,9
36592,C1CC1(C#N)NCC#N,3.411,73.21,-0.2633,0.0028,0.2661,0.12414,32.023,-396.924089,-396.915186,-396.914241,-396.958541,9
36593,C1CC1(C#N)OCC#N,2.4752,70.01,-0.2953,-0.0148,0.2805,0.111295,30.931,-416.799067,-416.790354,-416.78941,-416.833328,9
36594,C#CCCC12CC(C1)C2,0.6913,89.75,-0.2573,0.059,0.3162,0.182314,33.896,-349.876789,-349.868021,-349.867077,-349.91084,9
36595,C#CCCC12CC(C1)O2,1.9716,82.38,-0.2375,0.056,0.2935,0.157571,32.985,-385.791911,-385.783232,-385.782288,-385.825944,9
36596,C#CCCC12CN(C1)C2,1.1965,85.72,-0.2291,0.0524,0.2815,0.170791,33.029,-365.899652,-365.890989,-365.890045,-365.933715,9
36597,C#CCNC12CN(C1)C2,1.9183,80.77,-0.2294,0.0381,0.2675,0.159693,32.329,-381.940541,-381.932144,-381.931199,-381.974294,9
36598,C#CCOC12CC(C1)C2,1.2763,83.04,-0.2535,0.0346,0.288,0.15814,32.353,-385.793393,-385.784893,-385.783949,-385.827429,9
36599,C#CCOC12CN(C1)C2,1.372,79.58,-0.247,0.0286,0.2757,0.14663,31.469,-401.818707,-401.810306,-401.809362,-401.852754,9
36600,N#CCCC12CC(C1)C2,4.146,84.54,-0.3036,0.0385,0.3421,0.172144,31.758,-365.985715,-365.977326,-365.976382,-366.019605,9
36601,N#CCCC12CC(C1)O2,4.7119,77.17,-0.2498,0.0356,0.2854,0.14739,30.856,-401.900446,-401.89215,-401.891206,-401.93429,9
36602,N#CCCC12CN(C1)C2,2.297,80.68,-0.241,0.0318,0.2728,0.160588,30.915,-382.007951,-381.999662,-381.998718,-382.041851,9
36603,N#CCNC12CC(C1)C2,4.1394,81.43,-0.2438,0.0235,0.2673,0.16066,31.193,-382.022216,-382.013963,-382.013018,-382.056009,9
36604,N#CCNC12CN(C1)C2,2.4501,77.9,-0.246,0.0171,0.2632,0.149062,30.361,-398.045963,-398.037792,-398.036848,-398.079828,9
36605,N#CCOC12CC(C1)C2,4.6389,77.81,-0.2759,0.0118,0.2877,0.147853,30.288,-401.899189,-401.891049,-401.890104,-401.933124,9
36606,N#CCOC12CN(C1)C2,3.0252,74.56,-0.2607,0.0059,0.2666,0.136306,29.431,-417.923916,-417.915865,-417.914921,-417.957879,9
36607,C#CCCC12CC1CC2,0.7238,89.46,-0.2446,0.0598,0.3043,0.181733,34.91,-349.897018,-349.887846,-349.886902,-349.931476,9
36608,C#CCCC12CC1CO2,1.8549,82.36,-0.2353,0.0575,0.2929,0.157607,33.421,-385.814527,-385.805605,-385.804661,-385.848849,9
36609,C#CCCC12CC1OC2,1.1441,81.7,-0.2342,0.0524,0.2866,0.157605,33.358,-385.809734,-385.800811,-385.799867,-385.844086,9
36610,C#CCCC12CCC1O2,1.8487,82.14,-0.2496,0.0555,0.3051,0.157391,33.555,-385.822927,-385.813942,-385.812997,-385.857335,9
36611,C#CCNC12CC1OC2,1.7648,76.88,-0.2218,0.0382,0.26,0.146414,32.699,-401.847687,-401.839019,-401.838075,-401.881631,9
36612,C#CCOC12CC1CC2,1.0579,82.9,-0.248,0.0341,0.2821,0.157288,33.469,-385.808627,-385.799696,-385.798752,-385.843037,9
36613,C#CCOC12CC1OC2,1.8517,75.36,-0.2379,0.0256,0.2635,0.133112,31.953,-421.719258,-421.710569,-421.709625,-421.753545,9
36614,N#CCCC12CC1CC2,4.1425,84.29,-0.2619,0.0392,0.3011,0.171592,32.762,-366.006054,-365.997268,-365.996324,-366.040322,9
36615,N#CCCC12CC1CO2,4.6722,77.2,-0.2475,0.0372,0.2847,0.147455,31.272,-401.923267,-401.914734,-401.913789,-401.957392,9
36616,N#CCCC12CC1OC2,2.556,76.65,-0.2463,0.0317,0.278,0.14743,31.231,-401.917986,-401.909448,-401.908504,-401.952129,9
36617,N#CCCC12CCC1N2,5.0016,80.67,-0.2643,0.039,0.3033,0.160292,31.866,-382.05043,-382.041796,-382.040852,-382.084634,9
36618,N#CCCC12CCC1O2,4.3225,76.98,-0.2635,0.0348,0.2982,0.147218,31.418,-401.931368,-401.922771,-401.921827,-401.965564,9
36619,N#CCCC12CN1CC2,4.4442,80.2,-0.2445,0.0353,0.2799,0.160008,31.848,-382.043723,-382.035085,-382.03414,-382.077965,9
36620,N#CCNC12CC1CC2,4.102,81.22,-0.2418,0.0242,0.266,0.160005,32.221,-382.041151,-382.032492,-382.031548,-382.075316,9
36621,N#CCNC12CC1OC2,2.517,73.65,-0.2386,0.0167,0.2552,0.135773,30.759,-417.952513,-417.944093,-417.943149,-417.986527,9
36622,N#CCOC12CC1CC2,4.4514,77.69,-0.2662,0.0113,0.2774,0.147032,31.387,-401.914516,-401.905958,-401.905014,-401.948771,9
36623,N#CCOC12CC1OC2,2.5964,68.72,-0.2477,0.0021,0.2497,0.123073,29.826,-437.824917,-437.816685,-437.815741,-437.85894,9
36624,C#CCCC1=CCCC1,0.784,92.34,-0.23,0.0256,0.2556,0.182343,34.91,-349.943164,-349.933737,-349.932793,-349.978284,9
36625,C#CCCC1=CCOC1,1.2589,85.25,-0.2301,0.0144,0.2445,0.158037,33.337,-385.859508,-385.850188,-385.849244,-385.894878,9
36626,C#CCCC1=NCCO1,1.8132,79.66,-0.2457,0.0254,0.271,0.147157,32.259,-401.9388,-401.929642,-401.928698,-401.97418,9
36627,C#CCNC1=NCCO1,1.3587,75.98,-0.2196,0.0358,0.2554,0.136451,31.563,-417.987302,-417.978367,-417.977423,-418.022664,9
36628,C#CCOC1=NCCC1,1.0453,81.04,-0.2499,0.0293,0.2792,0.147351,32.138,-401.931158,-401.92228,-401.921336,-401.965702,9
36629,C#CCOC1=NCCN1,1.608,77.12,-0.2191,0.0266,0.2457,0.136365,31.438,-417.981177,-417.972459,-417.971515,-418.015585,9
36630,C1CC=C(C1)CCC#N,4.2848,86.98,-0.2435,0.0118,0.2553,0.172165,32.779,-366.051972,-366.042927,-366.041983,-366.086901,9
36631,C1C=C(CO1)CCC#N,2.9201,79.95,-0.2417,0.0003,0.242,0.147826,31.227,-401.967498,-401.958556,-401.957612,-402.002674,9
36632,C1COC(=N1)CCC#N,5.0863,74.43,-0.258,0.012,0.2699,0.136972,30.137,-418.047297,-418.038527,-418.037583,-418.08246,9
36633,C1COC(=N1)NCC#N,4.2257,72.16,-0.2356,0.016,0.2517,0.125858,29.731,-434.093462,-434.084806,-434.083862,-434.128607,9
36634,N#CCOC1=NCCC1,4.3328,75.72,-0.2672,0.0067,0.2739,0.13704,30.082,-418.036347,-418.027835,-418.026891,-418.070751,9
36635,N#CCOC1=NCCN1,4.3259,71.86,-0.2328,0.004,0.2368,0.126032,29.416,-434.086107,-434.077746,-434.076802,-434.120406,9
36636,C#CCCC1C2CC1C2,0.7756,89.72,-0.2575,0.0591,0.3167,0.182708,33.454,-349.869338,-349.860674,-349.85973,-349.903422,9
36637,C#CCCC1C2CC1O2,1.3248,81.81,-0.2381,0.0512,0.2893,0.15796,32.501,-385.780633,-385.772039,-385.771095,-385.814774,9
36638,C#CCNC1C2CC1O2,2.042,76.81,-0.2272,0.0366,0.2638,0.14675,31.844,-401.819887,-401.81153,-401.810585,-401.853721,9
36639,C#CCOC1C2CC1C2,1.1952,83.03,-0.2538,0.0343,0.2881,0.158389,31.884,-385.787379,-385.778954,-385.77801,-385.82138,9
36640,C#CCOC1C2CC1O2,1.4807,75.47,-0.2425,0.0249,0.2675,0.133665,30.898,-421.697432,-421.689081,-421.688137,-421.731454,9
36641,N#CCCC1C2CC1C2,4.2181,84.52,-0.3047,0.0385,0.3432,0.172559,31.311,-365.978329,-365.970053,-365.969109,-366.012214,9
36642,N#CCCC1C2CC1O2,2.3334,76.76,-0.2494,0.0304,0.2798,0.147769,30.377,-401.888877,-401.880664,-401.87972,-401.922831,9
36643,N#CCCC1C2CN1C2,4.7098,81.06,-0.2424,0.0385,0.2808,0.161012,30.472,-382.003603,-381.99546,-381.994516,-382.037406,9
36644,N#CCCN1C2CC1C2,4.5384,81.79,-0.2332,0.0389,0.2722,0.160129,30.898,-382.005496,-381.997285,-381.996341,-382.039276,9
36645,N#CCNC1C2CC1C2,4.301,81.4,-0.2404,0.0239,0.2643,0.160972,30.793,-382.014645,-382.006471,-382.005526,-382.048429,9
36646,N#CCNC1C2CC1O2,2.5962,73.92,-0.2437,0.0154,0.2591,0.136145,29.872,-417.924735,-417.916626,-417.915681,-417.958553,9
36647,N#CCOC1C2CC1C2,3.0679,76.2,-0.2779,0.0109,0.2888,0.148369,29.756,-401.894872,-401.886935,-401.88599,-401.928514,9
36648,N#CCOC1C2CC1O2,3.0046,68.7,-0.2512,0.001,0.2522,0.123612,28.775,-437.804592,-437.796736,-437.795792,-437.838189,9
36649,C#CCCC1C2CCC12,1.0637,88.43,-0.2488,0.0587,0.3075,0.182251,34.419,-349.891581,-349.882565,-349.881621,-349.926015,9
36650,C#CCCC1C2COC12,2.0551,81.34,-0.2378,0.0558,0.2936,0.15809,32.851,-385.806848,-385.798032,-385.797088,-385.841365,9
36651,C#CCOC1C2CCC12,1.0106,80.02,-0.2429,0.033,0.2758,0.15818,32.715,-385.806218,-385.797542,-385.796598,-385.840186,9
36652,C#CCOC1C2COC12,1.6684,74.5,-0.2336,0.0314,0.265,0.133932,31.157,-421.718323,-421.709839,-421.708895,-421.752331,9
36653,N#CCCC1C2CCC12,4.4749,83.32,-0.2649,0.0383,0.3032,0.172051,32.293,-366.000769,-365.992128,-365.991183,-366.03505,9
36654,N#CCCC1C2CCN12,3.5965,79.48,-0.2412,0.0334,0.2747,0.160458,31.415,-382.037425,-382.02896,-382.028015,-382.071443,9
36655,N#CCCC1C2COC12,5.0759,76.23,-0.249,0.036,0.285,0.147942,30.7,-401.915768,-401.907342,-401.906397,-401.950111,9
36656,N#CCCN1C2CCC12,4.3843,80.36,-0.2523,0.0361,0.2884,0.160026,31.452,-382.037045,-382.028563,-382.027618,-382.071238,9
36657,N#CCNC1C2CCC12,2.8558,78.52,-0.2311,0.0263,0.2574,0.160663,31.777,-382.035899,-382.027419,-382.026475,-382.069764,9
36658,N#CCNC1C2COC12,2.6434,71.16,-0.233,0.0223,0.2554,0.136818,30.0,-417.952251,-417.944138,-417.943194,-417.985593,9
36659,N#CCOC1C2CCC12,2.9837,75.32,-0.2588,0.012,0.2708,0.147856,30.713,-401.913067,-401.904734,-401.90379,-401.946889,9
36660,N#CCOC1C2COC12,5.0668,69.32,-0.2494,0.0093,0.2587,0.123693,29.077,-437.824333,-437.816237,-437.815293,-437.858126,9
36661,C#CC1CC1CCC#N,4.2452,83.18,-0.2543,0.033,0.2873,0.14629,34.108,-364.785767,-364.77635,-364.775406,-364.820968,9
36662,C#CC1CC1NCC#N,4.3637,80.02,-0.2402,0.0228,0.263,0.134707,33.499,-380.818426,-380.809161,-380.808217,-380.853416,9
36663,C#CC1CC1OCC#N,3.4213,74.87,-0.2424,0.0089,0.2513,0.121884,32.61,-400.691165,-400.682077,-400.681133,-400.72586,9
36664,C#CC1CN1CCC#N,3.9317,80.16,-0.2479,0.0187,0.2666,0.134388,33.134,-380.817867,-380.808625,-380.807681,-380.852843,9
36665,C#CC1NC1CCC#N,5.0566,79.93,-0.2616,0.0216,0.2832,0.13506,33.119,-380.825044,-380.815822,-380.814878,-380.860081,9
36666,C#CC1OC1CCC#N,3.9247,75.95,-0.2758,0.005,0.2808,0.122164,32.362,-400.706591,-400.697436,-400.696492,-400.741736,9
36667,C#CCCC1CC1C#C,1.0369,88.23,-0.2438,0.046,0.2898,0.156451,36.279,-348.677097,-348.667291,-348.666347,-348.712466,9
36668,C#CCCC1CC1C#N,4.2458,82.89,-0.2662,0.027,0.2932,0.146323,34.065,-364.78489,-364.775479,-364.774535,-364.82004,9
36669,C#CCCC1NC1C#C,2.0051,84.99,-0.2474,0.032,0.2794,0.145205,35.303,-364.716261,-364.706641,-364.705697,-364.751484,9
36670,C#CCCC1NC1C#N,4.8268,79.69,-0.264,0.0108,0.2748,0.13486,33.222,-380.822229,-380.812949,-380.812005,-380.857372,9
36671,C#CCCC1OC1C#C,1.6294,80.99,-0.2605,0.0156,0.276,0.13237,34.519,-384.59835,-384.58881,-384.587866,-384.633637,9
36672,C#CCCC1OC1C#N,3.6389,75.82,-0.2705,-0.0079,0.2626,0.122045,32.461,-400.702054,-400.692876,-400.691932,-400.737104,9
36673,C#CCCN1CC1C#C,0.9713,85.16,-0.2353,0.0293,0.2646,0.144576,35.284,-364.709572,-364.699947,-364.699003,-364.744703,9
36674,C#CCCN1CC1C#N,3.1472,79.89,-0.2625,0.0074,0.2699,0.134298,33.173,-380.815335,-380.806069,-380.805125,-380.850305,9
36675,C#CCNC1CC1C#N,3.9335,78.49,-0.2379,0.0239,0.2619,0.134934,33.499,-380.819213,-380.809996,-380.809052,-380.85415,9
36676,C#CCOC1CC1C#C,1.8375,81.72,-0.2439,0.0295,0.2734,0.131991,34.693,-384.584918,-384.575372,-384.574428,-384.620136,9
36677,C#CCOC1CC1C#N,4.1974,76.45,-0.2652,0.0174,0.2826,0.121935,32.499,-400.694724,-400.685625,-400.684681,-400.729548,9
36678,N#CCCC1CC1C#N,6.3782,77.84,-0.3015,0.0165,0.318,0.136095,31.96,-380.892319,-380.883275,-380.882331,-380.927327,9
36679,N#CCCC1NC1C#N,6.9974,74.62,-0.2942,0.0003,0.2946,0.124715,31.083,-396.929656,-396.920777,-396.919833,-396.964522,9
36680,N#CCCC1OC1C#N,5.4125,70.78,-0.3159,-0.0187,0.2971,0.111795,30.365,-416.808902,-416.80009,-416.799145,-416.843828,9
36681,N#CCCN1CC1C#N,5.4484,74.9,-0.2772,-0.0034,0.2739,0.12405,31.087,-396.922262,-396.91336,-396.912416,-396.957091,9
36682,N#CCNC1CC1C#N,6.4291,74.84,-0.2578,0.0084,0.2662,0.124415,31.444,-396.923716,-396.914789,-396.913844,-396.958578,9
36683,N#CCOC1CC1C#N,6.4218,71.3,-0.2871,-0.0029,0.2842,0.111623,30.449,-416.798951,-416.790218,-416.789274,-416.83361,9
36684,C#CCCC1CC2CC12,1.0658,88.47,-0.2508,0.059,0.3098,0.182015,34.561,-349.892566,-349.883526,-349.882582,-349.926888,9
36685,C#CCCC1CC2OC12,2.168,81.2,-0.2527,0.0563,0.309,0.15769,33.071,-385.815696,-385.80687,-385.805926,-385.849927,9
36686,C#CCCC1OC2CC12,1.9952,81.39,-0.2389,0.0576,0.2965,0.157805,33.093,-385.811527,-385.802756,-385.801812,-385.845639,9
36687,C#CCOC1CC2CC12,1.3735,82.2,-0.2487,0.0354,0.2841,0.15773,32.931,-385.808798,-385.799994,-385.79905,-385.843122,9
36688,C#CCOC1CC2NC12,2.4906,79.12,-0.2315,0.0361,0.2675,0.146119,32.225,-401.843268,-401.834576,-401.833632,-401.87751,9
36689,C#CCOC1CC2OC12,2.823,75.15,-0.2534,0.0304,0.2838,0.133307,31.459,-421.726648,-421.718053,-421.717109,-421.760857,9
36690,C#CCOC1CN2CC12,1.2775,78.52,-0.2384,0.0274,0.2658,0.146141,31.984,-401.844423,-401.835747,-401.834803,-401.878723,9
36691,N#CCCC1CC2CC12,4.4791,83.36,-0.2655,0.0387,0.3042,0.171843,32.415,-366.001713,-365.993052,-365.992107,-366.035875,9
36692,N#CCCC1CC2CN12,4.3973,79.65,-0.2449,0.0385,0.2834,0.160251,31.538,-382.040358,-382.031855,-382.03091,-382.074393,9
36693,N#CCCC1CC2OC12,5.2433,76.1,-0.2658,0.0358,0.3017,0.147534,30.916,-401.924442,-401.916002,-401.915058,-401.95849,9
36694,N#CCCC1OC2CC12,4.8945,76.3,-0.2506,0.0377,0.2883,0.147664,30.925,-401.920465,-401.912094,-401.91115,-401.954359,9
36695,N#CCCN1CC2CC12,4.4555,80.68,-0.2255,0.0379,0.2634,0.159786,31.634,-382.035109,-382.026578,-382.025634,-382.069122,9
36696,N#CCNC1CC2CC12,4.5213,80.41,-0.2392,0.0245,0.2638,0.160367,31.794,-382.037759,-382.029221,-382.028277,-382.071842,9
36697,N#CCNC1CC2NC12,5.6677,77.11,-0.236,0.0284,0.2644,0.149088,30.898,-398.07825,-398.069913,-398.068969,-398.112094,9
36698,N#CCNC1CC2OC12,5.287,73.16,-0.244,0.0219,0.266,0.136152,30.212,-417.960497,-417.952214,-417.95127,-417.994399,9
36699,N#CCNC1CN2CC12,2.6554,76.77,-0.2387,0.0171,0.2557,0.148821,30.834,-398.073186,-398.064772,-398.063828,-398.107288,9
36700,N#CCOC1CC2CC12,3.3035,75.78,-0.2675,0.0124,0.2798,0.147733,30.817,-401.916222,-401.907885,-401.906941,-401.950162,9
36701,N#CCOC1CC2NC12,4.3546,72.55,-0.2379,0.0127,0.2505,0.136116,30.1,-417.950726,-417.942503,-417.941559,-417.984634,9
36702,N#CCOC1CC2OC12,3.7875,68.56,-0.2628,0.0064,0.2692,0.123253,29.358,-437.833779,-437.82564,-437.824696,-437.867665,9
36703,N#CCOC1CN2CC12,3.4031,72.16,-0.2483,0.004,0.2523,0.136163,29.858,-417.951531,-417.94334,-417.942396,-417.985358,9
36704,C#CCCC1CC=CC1,0.7465,89.89,-0.2384,0.0267,0.2651,0.182225,34.738,-349.937886,-349.928629,-349.927685,-349.972696,9
36705,C#CCCC1CN=CO1,1.2924,78.12,-0.2507,0.0205,0.2712,0.147469,31.883,-401.932402,-401.923567,-401.922623,-401.967144,9
36706,C#CCOC1CC=CC1,1.2897,83.43,-0.2407,0.0275,0.2682,0.157869,33.153,-385.851584,-385.842575,-385.84163,-385.886527,9
36707,C#CCOC1CN=CO1,2.0587,71.86,-0.2622,0.0161,0.2783,0.1234,30.181,-437.852396,-437.843943,-437.842999,-437.886677,9
36708,N#CCCC1CC=CC1,4.1749,84.73,-0.2477,0.0177,0.2654,0.172084,32.585,-366.046904,-366.038035,-366.037091,-366.081527,9
36709,N#CCCC1CN=CO1,3.2155,73.1,-0.2631,0.01,0.2731,0.13729,29.75,-418.040559,-418.03212,-418.031176,-418.075053,9
36710,C1C=CCN1CCC#N,4.401,82.29,-0.2186,0.0118,0.2303,0.160009,31.772,-382.080299,-382.071501,-382.070557,-382.114798,9
36711,N#CCNC1CC=CC1,4.3946,81.51,-0.2421,0.015,0.257,0.160646,31.923,-382.080896,-382.07221,-382.071266,-382.115339,9
36712,N#CCOC1CC=CC1,3.2107,77.03,-0.2466,0.0112,0.2577,0.147917,31.068,-401.958556,-401.949972,-401.949028,-401.993207,9
36713,N#CCOC1CN=CO1,3.9131,66.83,-0.2767,-0.0003,0.2764,0.113065,28.125,-453.957142,-453.949062,-453.948118,-453.991265,9
36714,C#CCCC1CCC=C1,0.9334,91.1,-0.2393,0.0232,0.2625,0.18229,34.782,-349.937713,-349.928403,-349.927458,-349.972634,9
36715,C#CCCC1COC=N1,1.6299,78.73,-0.251,0.0164,0.2674,0.147601,31.869,-401.930523,-401.921677,-401.920733,-401.9652,9
36716,C#CCCC1OCC=C1,1.9857,84.2,-0.2352,0.0117,0.2469,0.15805,33.257,-385.860353,-385.851286,-385.850341,-385.895058,9
36717,C#CCOC1CCC=C1,1.3691,84.8,-0.247,0.0139,0.2609,0.158067,33.175,-385.851265,-385.842176,-385.841231,-385.886266,9
36718,C#CCOC1OCC=C1,1.3746,77.3,-0.256,0.0018,0.2577,0.134214,31.473,-421.780643,-421.771933,-421.770989,-421.815157,9
36719,N#CCCC1CCC=C1,4.3809,85.88,-0.2501,0.0123,0.2624,0.172133,32.639,-366.046725,-366.037795,-366.036851,-366.08148,9
36720,N#CCCC1COC=N1,4.3863,73.65,-0.2644,0.0048,0.2692,0.13748,29.693,-418.039533,-418.031089,-418.030145,-418.073983,9
36721,N#CCCC1OCC=C1,4.9989,78.95,-0.2482,0.0008,0.249,0.147916,31.091,-401.969651,-401.960981,-401.960036,-402.004156,9
36722,N#CCNC1CCC=C1,4.4444,82.89,-0.2454,0.0094,0.2548,0.160681,31.918,-382.079569,-382.070783,-382.069839,-382.114198,9
36723,N#CCOC1CCC=C1,4.8589,79.31,-0.2645,-0.0076,0.2569,0.147814,31.059,-401.957818,-401.949129,-401.948185,-401.992619,9
36724,N#CCOC1OCC=C1,4.106,70.26,-0.2691,-0.0087,0.2605,0.124136,29.315,-437.88704,-437.878807,-437.877863,-437.921191,9
36725,C#CCCC1CCCC1,0.9367,92.0,-0.2566,0.059,0.3156,0.206181,36.325,-351.145043,-351.135232,-351.134287,-351.18102,9
36726,C#CCCC1CCCO1,2.161,85.43,-0.2444,0.0624,0.3068,0.182098,34.769,-387.070132,-387.060594,-387.059649,-387.105922,9
36727,C#CCCC1CCOC1,1.3066,84.81,-0.2428,0.0526,0.2954,0.182117,34.713,-387.063907,-387.054248,-387.053303,-387.099926,9
36728,C#CCCC1COCO1,0.9205,77.57,-0.2569,0.056,0.3129,0.158478,32.958,-422.991372,-422.982159,-422.981215,-423.026675,9
36729,C#CCCC1OCCO1,1.8866,78.36,-0.2544,0.0596,0.314,0.158161,33.097,-422.995002,-422.985637,-422.984693,-423.031182,9
36730,C#CCOC1CCCC1,1.2631,85.16,-0.2495,0.0365,0.2859,0.181959,34.661,-387.059416,-387.049989,-387.049045,-387.095136,9
36731,C#CCOC1CCCO1,1.0817,78.03,-0.2581,0.0375,0.2956,0.158626,32.836,-422.992596,-422.983518,-422.982574,-423.027751,9
36732,C#CCOC1CCOC1,1.6563,78.22,-0.2468,0.0301,0.2769,0.157961,33.011,-422.977198,-422.96798,-422.967036,-423.012703,9
36733,C1CCC(C1)CCC#N,4.3767,86.8,-0.311,0.0388,0.3497,0.195931,34.207,-367.254318,-367.244843,-367.243898,-367.290623,9
36734,N#CCCC1CCCO1,5.2438,80.28,-0.2568,0.0423,0.2991,0.171997,32.598,-403.179574,-403.170445,-403.1695,-403.215068,9
36735,N#CCCC1CCOC1,3.1462,79.45,-0.2598,0.0326,0.2924,0.172254,32.468,-403.171951,-403.162802,-403.161857,-403.20747,9
36736,N#CCCC1COCO1,3.3866,72.56,-0.2703,0.0354,0.3056,0.148326,30.815,-439.100033,-439.091214,-439.09027,-439.135096,9
36737,C1COC(O1)CCC#N,5.2974,73.24,-0.2689,0.0392,0.3081,0.148067,30.946,-439.103699,-439.09479,-439.093845,-439.139107,9
36738,C1CCC(C1)NCC#N,4.5308,83.57,-0.2397,0.0255,0.2652,0.184444,33.655,-383.288105,-383.278761,-383.277817,-383.323882,9
36739,N#CCNC1CCOC1,3.4191,76.49,-0.2542,0.0187,0.2729,0.160917,31.635,-419.205317,-419.19643,-419.195485,-419.240905,9
36740,C1CCC(C1)OCC#N,3.2813,79.03,-0.2755,0.0137,0.2892,0.171806,32.594,-403.166303,-403.157275,-403.156331,-403.202421,9
36741,N#CCOC1CCCO1,4.5424,73.01,-0.2823,0.0157,0.298,0.148371,30.748,-439.099062,-439.090367,-439.089423,-439.134026,9
36742,N#CCOC1CCOC1,4.0075,73.18,-0.2583,0.0072,0.2655,0.147648,30.958,-439.082794,-439.073929,-439.072985,-439.118263,9
36743,C#CCCN=C1CCO1,2.9885,82.83,-0.25,0.0227,0.2727,0.146129,33.073,-401.90915,-401.899803,-401.898858,-401.94497,9
36744,C1COC1=NCCC#N,6.3108,77.57,-0.2664,0.0096,0.276,0.135895,30.946,-418.018295,-418.009322,-418.008378,-418.054005,9
36745,C#CCOC=NC1CC1,2.6738,87.5,-0.2331,0.0141,0.2472,0.144435,34.266,-401.88397,-401.874196,-401.873252,-401.921488,9
36746,C1CC1N=COCC#N,3.1313,77.21,-0.248,-0.0042,0.2438,0.134513,32.145,-417.98453,-417.975303,-417.974359,-418.020478,9
36747,C#CCN=CNCC#N,3.2174,80.22,-0.243,0.0152,0.2583,0.122386,33.867,-396.898986,-396.889141,-396.888196,-396.935304,9
36748,C#CCN=COCC#N,3.239,74.25,-0.2704,-0.0044,0.266,0.109713,32.602,-416.763919,-416.754356,-416.753412,-416.800107,9
36749,C#CCNC=NCC#N,3.2667,80.5,-0.239,0.0173,0.2563,0.122105,34.123,-396.901942,-396.891837,-396.890893,-396.93877,9
36750,C#CCN=COCC#C,2.5717,78.83,-0.2554,0.0136,0.269,0.120148,34.588,-400.660122,-400.650214,-400.64927,-400.696382,9
36751,C#CCOC=NCC#N,1.7997,74.29,-0.2751,-0.0029,0.2723,0.109895,32.499,-416.767775,-416.758224,-416.75728,-416.803936,9
36752,C(C#N)NC=NCC#N,2.1271,75.26,-0.2588,-0.0007,0.2581,0.112009,31.913,-413.006597,-412.997023,-412.996079,-413.043074,9
36753,C(C#N)N=COCC#N,3.3321,69.77,-0.2947,-0.0211,0.2736,0.09944,30.543,-432.870235,-432.861037,-432.860093,-432.906203,9
36754,C#CC#CCCCC#N,3.4968,92.6,-0.2521,-0.0228,0.2293,0.122155,34.018,-363.579521,-363.569726,-363.568782,-363.615455,9
36755,C#CC#CCNCC#N,3.8265,87.79,-0.2557,-0.0335,0.2222,0.111073,33.147,-379.610836,-379.601305,-379.600361,-379.646551,9
36756,C#CC#CCOCC#N,4.4052,86.48,-0.258,-0.041,0.217,0.097725,32.323,-399.480525,-399.47097,-399.470026,-399.516334,9
36757,C#CCCCC#CC#C,0.8477,98.08,-0.2431,-0.0134,0.2297,0.132277,36.205,-347.471923,-347.461727,-347.460783,-347.508067,9
36758,C#CCCCC#CC#N,4.9943,90.67,-0.2739,-0.0408,0.2331,0.122205,33.835,-363.572442,-363.562661,-363.561717,-363.608435,9
36759,C#CCNCC#CC#N,5.173,86.49,-0.2596,-0.0465,0.2131,0.111206,32.897,-379.604279,-379.594773,-379.593829,-379.639946,9
36760,C#CCOCC#CC#C,1.5109,91.79,-0.248,-0.0289,0.2192,0.107968,34.421,-383.375904,-383.365973,-383.365029,-383.41186,9
36761,C#CCOCC#CC#N,5.4037,84.1,-0.278,-0.0559,0.222,0.097799,32.147,-399.474951,-399.465405,-399.46446,-399.510795,9
36762,C(CC#CC#N)CC#N,4.5868,85.06,-0.2961,-0.0504,0.2457,0.112011,31.731,-379.678937,-379.669533,-379.668589,-379.714737,9
36763,C(C#CC#N)NCC#N,4.8858,81.88,-0.2774,-0.0596,0.2178,0.100487,30.973,-395.706693,-395.697415,-395.696471,-395.742351,9
36764,C(C#CC#N)OCC#N,5.6083,78.61,-0.2999,-0.0679,0.2319,0.087497,30.127,-415.578234,-415.569043,-415.568098,-415.613929,9
36765,C#CCCCC1CCC1,0.822,92.82,-0.2568,0.0583,0.315,0.204646,37.26,-351.11847,-351.108338,-351.107394,-351.15468,9
36766,C#CCCCC1CCO1,2.2525,85.71,-0.2449,0.0574,0.3022,0.180932,35.504,-387.042,-387.032062,-387.031117,-387.078297,9
36767,C#CCCCC1COC1,1.4528,84.92,-0.245,0.0526,0.2976,0.181014,35.358,-387.036109,-387.026139,-387.025195,-387.072614,9
36768,C#CCCOC1CCC1,1.0286,86.15,-0.2504,0.0549,0.3053,0.180781,35.621,-387.039966,-387.030131,-387.029187,-387.075977,9
36769,C#CCCOC1COC1,1.6051,78.45,-0.2502,0.0489,0.2992,0.15694,33.81,-422.955318,-422.945641,-422.944697,-422.991497,9
36770,C#CCOCC1CCC1,1.1591,86.5,-0.2543,0.034,0.2883,0.180596,35.504,-387.029818,-387.019948,-387.019004,-387.065893,9
36771,C#CCOCC1CCO1,1.3653,77.72,-0.2467,0.0278,0.2745,0.15719,33.653,-422.952371,-422.942771,-422.941827,-422.988629,9
36772,C#CCOCC1COC1,1.9138,78.67,-0.2465,0.0279,0.2744,0.156873,33.63,-422.947531,-422.937804,-422.93686,-422.984017,9
36773,C1CC(C1)CCCC#N,4.2143,87.74,-0.2977,0.0376,0.3353,0.194542,35.096,-367.227538,-367.217799,-367.216855,-367.263545,9
36774,N#CCCCC1CCO1,5.5788,80.59,-0.254,0.037,0.291,0.170843,33.335,-403.150887,-403.141349,-403.140405,-403.186952,9
36775,C1C(CO1)CCCC#N,3.13,79.89,-0.2527,0.0317,0.2844,0.170857,33.216,-403.14458,-403.134982,-403.134037,-403.18102,9
36776,C1C(CO1)NCCC#N,2.5606,77.14,-0.2451,0.0298,0.2748,0.159464,32.662,-419.183571,-419.174126,-419.173182,-419.219646,9
36777,C1CC(C1)OCCC#N,3.929,81.14,-0.2645,0.0332,0.2978,0.170531,33.539,-403.148108,-403.138638,-403.137694,-403.183943,9
36778,C1C(CO1)OCCC#N,2.3395,73.51,-0.2589,0.0268,0.2857,0.146661,31.745,-439.062745,-439.053425,-439.05248,-439.098775,9
36779,C1CC(C1)CNCC#N,4.2238,84.89,-0.2462,0.023,0.2692,0.183183,34.314,-383.260024,-383.250417,-383.249473,-383.295912,9
36780,N#CCNCC1CCO1,5.7334,77.47,-0.2467,0.0234,0.2701,0.159637,32.464,-419.184138,-419.174788,-419.173844,-419.219938,9
36781,C1C(CO1)CNCC#N,3.6083,77.13,-0.2519,0.0168,0.2687,0.159541,32.412,-419.17735,-419.167922,-419.166978,-419.213508,9
36782,C1CC(C1)COCC#N,4.5529,81.46,-0.2808,0.0109,0.2918,0.170343,33.445,-403.13597,-403.12646,-403.125515,-403.17193,9
36783,N#CCOCC1CCO1,2.488,71.77,-0.2498,0.0039,0.2538,0.146919,31.677,-439.055976,-439.046739,-439.045795,-439.092337,9
36784,C1C(CO1)COCC#N,3.7915,73.66,-0.2553,0.0046,0.2599,0.146635,31.57,-439.052938,-439.043596,-439.042652,-439.089147,9
36785,C#CCCCCC1CC1,0.8466,93.14,-0.2568,0.059,0.3158,0.204027,38.283,-351.115966,-351.10544,-351.104496,-351.152738,9
36786,C#CCCCCC1CO1,1.7262,86.13,-0.2589,0.0571,0.316,0.180139,36.497,-387.038773,-387.02852,-387.027576,-387.075367,9
36787,C#CCCCCN1CC1,1.1598,90.14,-0.2333,0.0573,0.2906,0.192277,37.203,-367.149631,-367.139284,-367.13834,-367.186231,9
36788,C#CCCCOC1CC1,1.3768,86.46,-0.2471,0.0568,0.3039,0.179796,36.783,-387.032322,-387.022058,-387.021114,-387.068928,9
36789,C#CCCOCC1CC1,1.0403,86.67,-0.2554,0.0556,0.311,0.18015,36.515,-387.033512,-387.02325,-387.022306,-387.070203,9
36790,C#CCCOCC1CN1,2.1692,83.22,-0.2478,0.0522,0.3001,0.168973,35.488,-403.072695,-403.062596,-403.061651,-403.109312,9
36791,C#CCCOCC1CO1,2.3276,79.63,-0.2622,0.0526,0.3148,0.156112,34.786,-422.953958,-422.94395,-422.943006,-422.990458,9
36792,C#CCOCCC1CC1,1.3019,86.68,-0.2541,0.0347,0.2888,0.179912,36.56,-387.027311,-387.01703,-387.016086,-387.063989,9
36793,C#CCOCCC1CO1,1.2212,79.68,-0.2574,0.0321,0.2895,0.15593,34.816,-422.949747,-422.939702,-422.938758,-422.98635,9
36794,C#CCOCCN1CC1,1.0267,82.28,-0.2349,0.0328,0.2676,0.168569,35.359,-403.061078,-403.051104,-403.05016,-403.097586,9
36795,C1CC1CCCCC#N,4.2591,88.04,-0.2823,0.0381,0.3204,0.193879,36.133,-367.225056,-367.214913,-367.213969,-367.261643,9
36796,N#CCCCCC1CO1,4.0882,81.03,-0.2729,0.0361,0.309,0.170028,34.341,-403.147596,-403.137736,-403.136791,-403.183977,9
36797,C1CN1CCCCC#N,4.0446,85.05,-0.241,0.0364,0.2773,0.182112,35.062,-383.258571,-383.248601,-383.247657,-383.295008,9
36798,C1CC1OCCCC#N,4.6566,81.4,-0.2574,0.0356,0.293,0.169646,34.631,-403.140797,-403.130923,-403.129979,-403.177211,9
36799,N#CCCNCC1CN1,3.2433,81.71,-0.2452,0.0334,0.2786,0.171565,34.315,-399.301842,-399.292037,-399.291092,-399.338102,9
36800,N#CCCNCC1CO1,4.1265,78.13,-0.2447,0.0346,0.2792,0.158915,33.498,-419.184949,-419.17525,-419.174305,-419.221198,9
36801,C1CC1COCCC#N,4.0725,81.68,-0.2706,0.0339,0.3045,0.169893,34.441,-403.141709,-403.131803,-403.130859,-403.178287,9
36802,N#CCCOCC1CN1,3.3594,78.26,-0.2555,0.0304,0.2859,0.158711,33.423,-419.180531,-419.170791,-419.169847,-419.216988,9
36803,N#CCCOCC1CO1,4.15,74.64,-0.2763,0.0308,0.3072,0.145857,32.713,-439.06179,-439.052143,-439.051199,-439.098139,9
36804,C1CC1CCNCC#N,4.3612,84.99,-0.2464,0.0235,0.2699,0.182513,35.365,-383.257517,-383.247502,-383.246558,-383.294034,9
36805,N#CCNCCC1CO1,4.2185,78.07,-0.2505,0.0212,0.2718,0.158624,33.581,-419.179801,-419.170059,-419.169114,-419.21611,9
36806,C1CN1CCNCC#N,4.1877,81.99,-0.2421,0.0214,0.2635,0.170802,34.272,-399.290425,-399.280613,-399.279669,-399.326655,9
36807,C1CC1CCOCC#N,4.706,81.6,-0.2809,0.0115,0.2924,0.169644,34.502,-403.133472,-403.123545,-403.122601,-403.170075,9
36808,N#CCOCCC1CO1,4.1031,74.59,-0.2775,0.0088,0.2863,0.145684,32.75,-439.055604,-439.04593,-439.044986,-439.092045,9
36809,C1CN1CCOCC#N,2.7959,76.7,-0.2415,0.0091,0.2506,0.158302,33.365,-419.16499,-419.155366,-419.154422,-419.201821,9
36810,C#CCCCCCC#C,0.5241,92.09,-0.2575,0.0516,0.3091,0.179172,38.891,-349.896418,-349.885515,-349.884571,-349.933394,9
36811,C#CCCCCCC#N,3.7108,86.95,-0.2667,0.0336,0.3003,0.169031,36.733,-366.005083,-365.994568,-365.993624,-366.041868,9
36812,C#CCCCNCC#N,3.8913,83.92,-0.2516,0.0194,0.2709,0.157574,35.988,-382.037236,-382.026826,-382.025881,-382.074002,9
36813,C#CCCCOCC#C,1.457,85.56,-0.2583,0.0302,0.2885,0.154875,37.221,-385.807,-385.79629,-385.795345,-385.844072,9
36814,C#CCCCOCC#N,4.3451,80.43,-0.2691,0.007,0.2761,0.144635,35.143,-401.912618,-401.902275,-401.901331,-401.94954,9
36815,C#CCCOCCC#C,0.5291,85.26,-0.2626,0.0477,0.3103,0.155221,37.138,-385.814285,-385.803605,-385.802661,-385.851355,9
36816,C#CCCOCCC#N,3.2916,80.21,-0.2717,0.0288,0.3005,0.144964,35.058,-401.921963,-401.911642,-401.910698,-401.958886,9
36817,C#CCOCCCC#N,4.5481,80.49,-0.2676,0.0217,0.2893,0.144703,35.073,-401.915163,-401.904831,-401.903887,-401.952088,9
36818,C(CCC#N)CCC#N,3.8484,81.8,-0.3221,0.0233,0.3454,0.15887,34.606,-382.113016,-382.102882,-382.101938,-382.149614,9
36819,C(CC#N)CNCC#N,4.36,78.83,-0.2625,0.0112,0.2737,0.147383,33.877,-398.144901,-398.134862,-398.133918,-398.181512,9
36820,C(CC#N)COCC#N,5.2022,75.36,-0.2981,-0.0013,0.2968,0.134435,33.03,-418.019926,-418.009955,-418.009011,-418.056701,9
36821,C(CNCCC#N)C#N,3.3556,78.89,-0.2614,0.0208,0.2822,0.147514,33.883,-398.149468,-398.139408,-398.138463,-398.186265,9
36822,C(COCCC#N)C#N,2.2746,75.16,-0.2953,0.0176,0.313,0.134682,33.009,-418.028828,-418.01886,-418.017916,-418.065603,9
36823,C1CC1CC#CC2CC2,0.2525,94.54,-0.226,0.0559,0.2819,0.182198,34.975,-349.90286,-349.893283,-349.892338,-349.939284,9
36824,C(C#CC1CC1)C1CN1,1.3831,90.31,-0.2316,0.0476,0.2792,0.171133,33.906,-365.942519,-365.933145,-365.932201,-365.978709,9
36825,C(C#CC1CC1)C1CO1,1.4065,87.08,-0.2306,0.0504,0.281,0.158204,33.226,-385.824686,-385.815367,-385.814423,-385.860986,9
36826,C1CC1C#CCN2CC2,1.8519,89.85,-0.23,0.0408,0.2709,0.170645,33.851,-365.935309,-365.925988,-365.925044,-365.971245,9
36827,C(C#CC1CN1)C1CC1,1.9645,90.71,-0.2284,0.0394,0.2678,0.170988,33.975,-365.942018,-365.932548,-365.931604,-365.979312,9
36828,C(C#CC1CN1)C1CN1,2.0868,87.19,-0.2326,0.0303,0.2629,0.159905,32.919,-381.981092,-381.971816,-381.970872,-382.017796,9
36829,C(C#CC1CN1)C1CO1,2.5665,83.36,-0.2319,0.0342,0.2661,0.147043,32.209,-401.863636,-401.854444,-401.853499,-401.900407,9
36830,C(C#CC1CN1)N1CC1,0.8893,86.61,-0.2343,0.0259,0.2601,0.159452,32.867,-381.973824,-381.964629,-381.963684,-382.009795,9
36831,C(C#CC1CO1)C1CC1,1.9251,86.9,-0.2457,0.0296,0.2753,0.157996,33.248,-385.820847,-385.81146,-385.810515,-385.858312,9
36832,C(C#CC1CO1)C1CN1,1.9193,82.77,-0.2487,0.0216,0.2702,0.146889,32.202,-401.860229,-401.851045,-401.850101,-401.896803,9
36833,C(C#CC1CO1)C1CO1,1.9553,80.07,-0.2508,0.024,0.2748,0.134017,31.506,-421.742171,-421.733053,-421.732109,-421.77862,9
36834,C(C#CC1CO1)N1CC1,1.7875,81.8,-0.2402,0.0192,0.2594,0.146459,32.14,-401.852349,-401.843244,-401.8423,-401.888574,9
36835,C(C1CC1)C12CC(C1)C2,0.183,90.12,-0.2664,0.094,0.3604,0.207318,33.211,-351.095874,-351.087537,-351.086593,-351.129436,9
36836,C(C1CC1)C12CC(C1)O2,1.6962,82.9,-0.2299,0.0947,0.3246,0.182516,32.352,-387.010751,-387.00248,-387.001535,-387.044383,9
36837,C(C1CC1)C12CN(C1)C2,2.0012,86.0,-0.2221,0.0823,0.3044,0.195824,32.351,-367.119188,-367.110958,-367.110014,-367.152751,9
36838,C(C1CO1)C12CC(C1)C2,1.6799,83.35,-0.2631,0.0927,0.3559,0.183339,31.474,-387.018797,-387.010706,-387.009762,-387.052272,9
36839,C(C1CO1)C12CC(C1)O2,1.777,76.01,-0.2343,0.0881,0.3223,0.158602,30.596,-422.933902,-422.925889,-422.924944,-422.967321,9
36840,C(C1CO1)C12CN(C1)C2,3.0782,79.3,-0.2251,0.0811,0.3062,0.171814,30.625,-403.041978,-403.033977,-403.033033,-403.07554,9
36841,C(N1CC1)C12CC(C1)C2,1.0422,87.3,-0.2312,0.0918,0.323,0.195555,32.125,-367.128972,-367.120805,-367.119861,-367.162382,9
36842,C(N1CC1)C12CC(C1)O2,1.2803,80.05,-0.232,0.0925,0.3246,0.170831,31.248,-403.04373,-403.035671,-403.034727,-403.076987,9
36843,C(N1CC1)C12CN(C1)C2,2.5207,83.19,-0.2226,0.0818,0.3043,0.184052,31.276,-383.152028,-383.143966,-383.143022,-383.185448,9
36844,C1CC1OC12CC(C1)C2,1.022,83.25,-0.2421,0.095,0.337,0.183009,31.875,-387.018175,-387.01013,-387.009186,-387.051595,9
36845,C1CC1OC12CN(C1)C2,1.6945,79.46,-0.2404,0.083,0.3234,0.1715,30.993,-403.043823,-403.035872,-403.034928,-403.077284,9
36846,C(C1CC1)C12CC1CC2,0.2415,89.82,-0.2413,0.0885,0.3298,0.206671,34.255,-351.115369,-351.106602,-351.105658,-351.149422,9
36847,C(C1CC1)C12CC1CO2,1.4412,82.9,-0.2288,0.0785,0.3073,0.182655,32.73,-387.033135,-387.024639,-387.023695,-387.066971,9
36848,C(C1CC1)C12CC1OC2,1.8782,82.13,-0.2279,0.0761,0.304,0.182533,32.728,-387.028538,-387.020006,-387.019062,-387.062556,9
36849,C(C1CC1)C12CCC1O2,1.6759,82.72,-0.2442,0.0823,0.3264,0.182378,32.897,-387.042358,-387.033791,-387.032847,-387.076314,9
36850,C(C1CO1)C12CC1CC2,1.7506,83.11,-0.2443,0.0889,0.3331,0.182714,32.513,-387.039006,-387.030486,-387.029542,-387.072993,9
36851,C(C1CO1)C12CC1CO2,2.5054,75.29,-0.2366,0.069,0.3056,0.158681,31.005,-422.955302,-422.947035,-422.946091,-422.989111,9
36852,C(C1CO1)C12CC1OC2,3.0936,75.46,-0.2299,0.0765,0.3064,0.158618,30.968,-422.952238,-422.943967,-422.943023,-422.986132,9
36853,C(C1CO1)C12CCC1N2,2.6057,79.62,-0.2455,0.081,0.3265,0.171304,31.652,-403.081511,-403.073103,-403.072159,-403.115616,9
36854,C(C1CO1)C12CCC1O2,2.3821,75.21,-0.2516,0.0731,0.3247,0.158363,31.178,-422.964427,-422.956072,-422.955128,-422.998467,9
36855,C(N1CC1)C12CC1CC2,1.1914,85.91,-0.2185,0.0819,0.3004,0.195207,33.214,-367.14479,-367.136272,-367.135328,-367.178319,9
36856,C(N1CC1)C12CC1CO2,0.8224,79.74,-0.2298,0.0855,0.3153,0.170832,31.683,-403.066862,-403.058581,-403.057637,-403.100314,9
36857,C(N1CC1)C12CC1OC2,2.4783,79.5,-0.2306,0.0779,0.3084,0.170843,31.621,-403.062428,-403.0541,-403.053156,-403.096147,9
36858,C(N1CC1)C12CCC1N2,0.6656,82.91,-0.2338,0.0925,0.3263,0.183726,32.249,-383.194296,-383.185909,-383.184965,-383.227949,9
36859,C(N1CC1)C12CCC1O2,1.886,79.25,-0.2401,0.0871,0.3272,0.170651,31.799,-403.075022,-403.066664,-403.06572,-403.108723,9
36860,C1CC1OC12CC1CC2,0.8094,83.2,-0.235,0.0903,0.3253,0.182167,33.002,-387.032297,-387.023797,-387.022852,-387.066208,9
36861,C1CC1OC12CC1OC2,2.0809,75.62,-0.233,0.0698,0.3028,0.158004,31.493,-422.943228,-422.934963,-422.934019,-422.977086,9
36862,C1CC=C(C1)CC2CC2,0.1777,92.88,-0.2237,0.0341,0.2578,0.207241,34.282,-351.162473,-351.153448,-351.152504,-351.19719,9
36863,C1CC1CC2=CCOC2,1.8531,85.87,-0.2237,0.0228,0.2465,0.183033,32.693,-387.079446,-387.070582,-387.069638,-387.114153,9
36864,C1CC1CC2=NCCO2,1.3082,80.67,-0.2384,0.0292,0.2676,0.172329,31.526,-403.157098,-403.148368,-403.147423,-403.192311,9
36865,C(C1CN1)C1=NCCO1,1.5721,77.15,-0.243,0.0221,0.2652,0.161273,30.487,-419.19734,-419.188829,-419.187885,-419.232078,9
36866,C(C1CO1)C1=CCCC1,1.7505,85.63,-0.2272,0.0304,0.2576,0.183297,32.508,-387.084369,-387.075602,-387.074658,-387.119053,9
36867,C(C1CO1)C1=CCOC1,2.4347,78.62,-0.2275,0.0185,0.246,0.159002,30.945,-423.000707,-422.992052,-422.991108,-423.035681,9
36868,C(C1CO1)C1=NCCO1,2.2235,73.52,-0.2442,0.0273,0.2715,0.148153,29.886,-439.078762,-439.070283,-439.069339,-439.113603,9
36869,C1CC=C(C1)CN2CC2,1.0288,89.89,-0.2266,0.0286,0.2552,0.19554,33.171,-367.194272,-367.185463,-367.184519,-367.228612,9
36870,C1CN1CC2=CCOC2,2.6588,82.57,-0.2251,0.0188,0.244,0.171237,31.619,-403.112683,-403.103989,-403.103044,-403.147323,9
36871,C1COC(=N1)CN2CC2,0.3848,77.48,-0.2349,0.0219,0.2568,0.16061,30.414,-419.1871,-419.178574,-419.17763,-419.221997,9
36872,C1CC1NC2=NCCO2,1.3423,77.99,-0.2144,0.0643,0.2788,0.161118,31.158,-419.210684,-419.202112,-419.201168,-419.245125,9
36873,C1CC1OC1=NCCC1,0.9166,81.52,-0.2392,0.0374,0.2766,0.172026,31.727,-403.153822,-403.145308,-403.144364,-403.188007,9
36874,C1CC1OC1=NCCN1,1.6295,77.68,-0.2136,0.0608,0.2744,0.16103,31.036,-419.204036,-419.195699,-419.194755,-419.238039,9
36875,C(C1C2CC1C2)N1CC1,1.0006,87.2,-0.2299,0.0898,0.3197,0.195926,31.731,-367.121673,-367.113618,-367.112674,-367.155098,9
36876,C(C1C2CC1O2)N1CC1,2.6759,79.41,-0.234,0.0804,0.3144,0.171158,30.787,-403.032875,-403.024883,-403.023939,-403.066394,9
36877,C(C1C2CN1C2)N1CC1,1.6606,83.92,-0.226,0.0886,0.3146,0.184268,30.994,-383.14632,-383.13835,-383.137405,-383.17978,9
36878,C(C1CC1)C1C2CC1C2,0.0705,90.71,-0.268,0.0962,0.3642,0.207611,32.833,-351.088577,-351.08031,-351.079365,-351.122273,9
36879,C(C1CC1)C1C2CC1O2,2.0072,82.93,-0.2323,0.086,0.3183,0.182956,31.855,-387.000199,-386.992022,-386.991077,-387.033888,9
36880,C(C1CO1)C1C2CC1C2,1.6544,83.26,-0.2622,0.1007,0.3629,0.183659,31.064,-387.01162,-387.003628,-387.002684,-387.045143,9
36881,C(C1CO1)C1C2CC1O2,3.0571,75.43,-0.2337,0.091,0.3246,0.159046,30.066,-422.923308,-422.915412,-422.914468,-422.95682,9
36882,C(C1CO1)N1C2CC1C2,1.5783,80.51,-0.2165,0.0969,0.3134,0.171331,30.608,-403.038826,-403.030923,-403.029979,-403.072168,9
36883,C1CC1OC1C2CC1C2,0.9686,83.38,-0.24,0.0952,0.3352,0.183288,31.425,-387.012052,-387.004076,-387.003132,-387.045456,9
36884,C1CC1OC1C2CC1O2,1.759,76.49,-0.2379,0.0785,0.3165,0.158524,30.468,-422.922899,-422.914969,-422.914025,-422.956424,9
36885,C(C1C2CCC12)N1CC1,1.0022,86.13,-0.2276,0.0817,0.3093,0.19554,32.67,-367.14344,-367.135051,-367.134107,-367.177065,9
36886,C(C1C2COC12)N1CC1,1.3097,78.79,-0.2271,0.0758,0.3029,0.171668,30.979,-403.060129,-403.052052,-403.051108,-403.093435,9
36887,C(C1CC1)C1C2CCC12,0.2654,89.75,-0.2447,0.0913,0.336,0.207215,33.762,-351.110561,-351.101941,-351.100997,-351.144623,9
36888,C(C1CC1)C1C2COC12,1.6742,81.77,-0.2328,0.0796,0.3124,0.18324,32.108,-387.026316,-387.017991,-387.017046,-387.060113,9
36889,C(C1CN1)N1C2CCC12,2.3116,82.67,-0.2379,0.0654,0.3032,0.184018,31.908,-383.18669,-383.17844,-383.177496,-383.220273,9
36890,C(C1CO1)C1C2CCC12,1.5677,82.02,-0.248,0.0927,0.3407,0.183339,31.984,-387.033541,-387.025235,-387.024291,-387.067142,9
36891,C(C1CO1)C1C2COC12,1.267,75.61,-0.2371,0.0765,0.3136,0.159092,30.456,-422.949604,-422.941436,-422.940492,-422.983586,9
36892,C(C1CO1)N1C2CCC12,1.4322,79.02,-0.2357,0.093,0.3288,0.17136,31.116,-403.070072,-403.061948,-403.061003,-403.103488,9
36893,C1CC1OC1C2CCC12,1.0416,82.36,-0.2333,0.0873,0.3206,0.182851,32.337,-387.029609,-387.021287,-387.020343,-387.063136,9
36894,C1CC1OC1C2COC12,1.5494,75.09,-0.2272,0.0722,0.2994,0.15894,30.604,-422.943677,-422.935724,-422.93478,-422.976627,9
36895,C(C1CC1)C1CC2CC12,0.2626,89.55,-0.2467,0.0919,0.3386,0.206962,33.913,-351.111796,-351.103151,-351.102207,-351.145723,9
36896,C(C1CC1)C1CC2OC12,1.7599,82.3,-0.2475,0.0911,0.3386,0.182672,32.417,-387.035342,-387.02691,-387.025966,-387.069171,9
36897,C(C1CC1)C1OC2CC12,1.4787,82.69,-0.2321,0.0871,0.3193,0.182713,32.479,-387.030907,-387.022508,-387.021564,-387.064664,9
36898,C(C1CC2CC12)N1CC1,1.0626,86.77,-0.2289,0.0895,0.3184,0.195299,32.787,-367.145655,-367.137212,-367.136268,-367.179359,9
36899,C(C1CC2OC12)N1CC1,1.9951,79.55,-0.2323,0.0903,0.3226,0.170945,31.309,-403.06918,-403.060951,-403.060007,-403.102773,9
36900,C(C1CO1)C1CC2CC12,1.6824,82.15,-0.2504,0.0918,0.3421,0.182999,32.171,-387.034969,-387.026587,-387.025643,-387.068736,9
36901,C(C1CO1)C1CC2OC12,2.1963,74.95,-0.2511,0.0915,0.3426,0.158735,30.651,-422.958486,-422.950327,-422.949383,-422.992147,9
36902,C(C1CO1)C1OC2CC12,2.6646,75.2,-0.2402,0.0775,0.3177,0.158778,30.719,-422.952819,-422.944656,-422.943712,-422.986581,9
36903,C(C1OC2CC12)N1CC1,1.9541,78.6,-0.2326,0.0753,0.3079,0.171021,31.381,-403.06305,-403.054855,-403.053911,-403.096625,9
36904,C1CC1OC1CC2CC12,1.0592,82.85,-0.2349,0.0835,0.3184,0.182604,32.508,-387.033115,-387.024723,-387.023779,-387.066979,9
36905,C1CC1OC1CC2NC12,2.2227,78.88,-0.2231,0.0784,0.3015,0.171246,31.796,-403.067281,-403.059063,-403.058119,-403.100784,9
36906,C1CC1OC1CC2OC12,2.631,75.7,-0.2414,0.0779,0.3193,0.158192,31.034,-422.951635,-422.943459,-422.942515,-422.985386,9
36907,C1CC1OC1CN2CC12,1.5673,79.45,-0.2337,0.0785,0.3122,0.171094,31.519,-403.069834,-403.061583,-403.060639,-403.103548,9
36908,C(C1CC1)C1CC=CC1,0.1015,90.8,-0.2335,0.0314,0.2648,0.207271,34.057,-351.157174,-351.148338,-351.147394,-351.191474,9
36909,C(C1CC1)C1CN=CO1,1.861,78.94,-0.2441,0.0264,0.2705,0.172433,31.241,-403.151372,-403.142928,-403.141984,-403.185703,9
36910,C(C1CC=CC1)N1CC1,1.0609,87.95,-0.2274,0.0339,0.2613,0.195638,32.871,-367.191731,-367.183131,-367.182187,-367.225757,9
36911,C(C1CN=CO1)N1CC1,1.5976,76.1,-0.2389,0.0238,0.2628,0.160669,30.201,-419.185296,-419.177058,-419.176114,-419.219246,9
36912,C(C1CO1)C1CC=CC1,1.7049,83.71,-0.2331,0.0315,0.2646,0.183291,32.33,-387.080392,-387.0718,-387.070856,-387.114574,9
36913,C(C1CO1)C1CN=CO1,1.8898,72.31,-0.2495,0.022,0.2715,0.148477,29.505,-439.074513,-439.066301,-439.065356,-439.108797,9
36914,C1CC1OC1CC=CC1,1.0061,84.21,-0.2327,0.0308,0.2635,0.182743,32.745,-387.075724,-387.06717,-387.066225,-387.10992,9
36915,C1CC1OC1CN=CO1,2.2341,72.49,-0.2558,0.0219,0.2778,0.148199,29.772,-439.077061,-439.068994,-439.06805,-439.11093,9
36916,C(C1CC1)C1CCC=C1,0.2175,91.75,-0.2321,0.0301,0.2622,0.207218,34.13,-351.157091,-351.148194,-351.14725,-351.191535,9
36917,C(C1CC1)C1COC=N1,1.395,79.54,-0.2447,0.0236,0.2683,0.172497,31.251,-403.148488,-403.140017,-403.139073,-403.18286,9
36918,C(C1CC1)C1OCC=C1,1.3827,85.29,-0.2282,0.0184,0.2465,0.182985,32.618,-387.079388,-387.070702,-387.069758,-387.113717,9
36919,C(C1CCC=C1)N1CC1,0.9434,88.77,-0.23,0.0281,0.2581,0.195609,33.007,-367.190849,-367.182156,-367.181211,-367.225048,9
36920,C(C1CO1)C1CCC=C1,1.6033,85.01,-0.2371,0.0258,0.2629,0.183427,32.331,-387.079927,-387.0713,-387.070356,-387.114236,9
36921,C(C1CO1)C1COC=N1,2.1041,72.78,-0.2504,0.0189,0.2693,0.148595,29.495,-439.072525,-439.064291,-439.063347,-439.106817,9
36922,C(C1CO1)C1OCC=C1,2.6571,77.65,-0.2366,0.0119,0.2486,0.159086,30.863,-423.001572,-422.993133,-422.992189,-423.035806,9
36923,C(C1COC=N1)N1CC1,1.4633,76.69,-0.2315,0.021,0.2524,0.160755,30.2,-419.182643,-419.17438,-419.173436,-419.216627,9
36924,C(C1OCC=C1)N1CC1,1.8949,81.65,-0.229,0.0162,0.2452,0.171396,31.495,-403.111605,-403.103139,-403.102195,-403.145631,9
36925,C1CC1OC1CCC=C1,0.9871,85.53,-0.2338,0.0216,0.2554,0.182939,32.734,-387.076239,-387.067603,-387.066659,-387.11059,9
36926,C1CC1OC1OCC=C1,0.9772,78.2,-0.2495,0.0094,0.2588,0.159109,31.019,-423.005453,-422.997158,-422.996214,-423.039337,9
36927,C1CCC(C1)CC2CC2,0.1045,92.79,-0.2694,0.0832,0.3526,0.230982,35.716,-352.364478,-352.354963,-352.354019,-352.401159,9
36928,C(C1CC1)C1CCCO1,1.5603,86.14,-0.2362,0.0876,0.3238,0.207014,34.119,-388.288143,-388.278972,-388.278027,-388.32363,9
36929,C(C1CC1)C1CCOC1,1.7297,85.51,-0.2372,0.0857,0.3229,0.20708,34.073,-388.283469,-388.274238,-388.273293,-388.318882,9
36930,C(C1CC1)C1COCO1,1.2367,78.38,-0.2487,0.0907,0.3395,0.183356,32.336,-424.209952,-424.201102,-424.200158,-424.245065,9
36931,C1CC1CC2OCCO2,1.0596,79.41,-0.2501,0.0914,0.3415,0.183213,32.422,-424.214781,-424.205843,-424.204899,-424.250127,9
36932,C1CCC(C1)CN2CC2,0.9972,90.02,-0.229,0.0848,0.3138,0.219373,34.588,-368.398632,-368.389433,-368.388488,-368.433871,9
36933,C(C1CCCO1)N1CC1,1.4561,83.11,-0.227,0.0848,0.3119,0.195695,32.911,-404.321934,-404.313042,-404.312098,-404.356772,9
36934,C(C1CCOC1)N1CC1,0.9785,82.37,-0.2319,0.0847,0.3166,0.195856,32.74,-404.316238,-404.307419,-404.306474,-404.351235,9
36935,C(C1CO1)C1CCCC1,1.6424,85.71,-0.2617,0.0838,0.3455,0.207003,34.003,-388.287795,-388.278597,-388.277652,-388.323296,9
36936,C(C1CO1)C1CCCO1,1.8965,79.23,-0.2505,0.0811,0.3316,0.183275,32.318,-424.211848,-424.202896,-424.201952,-424.247408,9
36937,C(C1CO1)C1CCOC1,2.3856,78.83,-0.2408,0.0824,0.3232,0.183141,32.32,-424.206151,-424.197148,-424.196203,-424.241649,9
36938,C(C1CO1)C1COCO1,2.3316,71.8,-0.2554,0.0863,0.3417,0.159386,30.601,-460.133289,-460.124631,-460.123687,-460.168886,9
36939,C(C1CO1)C1OCCO1,2.9614,71.98,-0.2582,0.0851,0.3433,0.159263,30.692,-460.136396,-460.127714,-460.12677,-460.171553,9
36940,C(C1COCO1)N1CC1,0.8703,75.85,-0.2354,0.093,0.3284,0.17172,31.215,-440.244038,-440.235394,-440.23445,-440.278777,9
36941,C1CN1CC2OCCO2,0.9273,75.2,-0.2316,0.0916,0.3233,0.171736,31.183,-440.24607,-440.237583,-440.236639,-440.28011,9
36942,C1CCC(C1)OC2CC2,0.954,86.17,-0.2395,0.0842,0.3237,0.206776,34.231,-388.284569,-388.275496,-388.274552,-388.320188,9
36943,C1CC1OC1CCCO1,0.7471,79.21,-0.2499,0.0889,0.3388,0.183511,32.372,-424.217319,-424.208671,-424.207726,-424.251754,9
36944,C1CC1OC1CCOC1,1.3215,78.92,-0.2387,0.0754,0.314,0.182956,32.594,-424.201077,-424.192262,-424.191318,-424.236607,9
36945,C1CC(C1)CC2CCC2,0.0536,93.56,-0.2732,0.0842,0.3574,0.230304,35.547,-352.340096,-352.33077,-352.329826,-352.375233,9
36946,C(C1CCC1)C1CCO1,1.631,86.39,-0.2403,0.0862,0.3264,0.206598,33.803,-388.263711,-388.254598,-388.253654,-388.298794,9
36947,C1CC(C1)CC2COC2,1.9547,85.75,-0.2412,0.0756,0.3168,0.206705,33.649,-388.258062,-388.248897,-388.247953,-388.293512,9
36948,C(C1CCO1)C1CCO1,2.1563,79.43,-0.239,0.0759,0.3149,0.182883,32.085,-424.187278,-424.178307,-424.177362,-424.22263,9
36949,C(C1COC1)C1CCO1,3.3884,78.51,-0.2355,0.0731,0.3086,0.182964,31.943,-424.1822,-424.173228,-424.172284,-424.217623,9
36950,C1C(CO1)CC2COC2,0.0153,78.04,-0.2466,0.0667,0.3133,0.182952,31.794,-424.175562,-424.166484,-424.16554,-424.211808,9
36951,C1CC(C1)OC2CCC2,0.9036,86.98,-0.2391,0.078,0.3171,0.206343,34.077,-388.265068,-388.256094,-388.25515,-388.299885,9
36952,C1CC(C1)OC2COC2,2.2134,79.32,-0.2453,0.069,0.3143,0.182435,32.325,-424.18095,-424.172093,-424.171149,-424.216071,9
36953,C1C(CO1)NC2COC2,0.8609,75.33,-0.2304,0.0605,0.2909,0.171312,31.552,-440.217232,-440.208388,-440.207444,-440.252389,9
36954,C1C(CO1)OC2COC2,1.0593,71.88,-0.2521,0.0564,0.3085,0.158606,30.503,-460.095942,-460.087197,-460.086253,-460.131337,9
36955,C1CC1CN=C2CCO2,2.1703,84.3,-0.2448,0.0305,0.2753,0.171157,32.4,-403.127186,-403.118242,-403.117298,-403.162916,9
36956,C(N=C1CCO1)C1CN1,2.6787,78.38,-0.2352,0.0205,0.2557,0.16046,31.202,-419.1685,-419.159935,-419.158991,-419.202725,9
36957,C(N=C1CCO1)C1CO1,2.0146,76.3,-0.247,0.0268,0.2739,0.147227,30.633,-439.049937,-439.041307,-439.040363,-439.085054,9
36958,C1CC1N=COC2CC2,2.8417,84.44,-0.2325,0.0204,0.2529,0.169613,33.73,-403.105538,-403.09632,-403.095376,-403.140987,9
36959,C1CC1CCCC2CC2,0.0759,94.13,-0.2643,0.0944,0.3587,0.228966,37.628,-352.335155,-352.325055,-352.324111,-352.37151,9
36960,C(CC1CC1)CC1CO1,1.7144,87.09,-0.2616,0.0944,0.356,0.205094,35.853,-388.258066,-388.248223,-388.247278,-388.294354,9
36961,C1CC1CCCN2CC2,1.0564,91.21,-0.2293,0.0916,0.3209,0.21731,36.516,-368.368794,-368.358902,-368.357957,-368.404921,9
36962,C1CC1CCOC2CC2,0.9995,87.56,-0.2419,0.0945,0.3365,0.204815,36.121,-388.252388,-388.242535,-388.241591,-388.288679,9
36963,C(CC1CO1)CC1CO1,2.3009,80.22,-0.263,0.0935,0.3565,0.181138,34.101,-424.180993,-424.171376,-424.170432,-424.217245,9
36964,C(CC1CO1)CN1CC1,1.7868,84.11,-0.2316,0.0916,0.3232,0.19346,34.728,-404.291684,-404.282069,-404.281124,-404.327592,9
36965,C(CC1CO1)OC1CC1,1.1308,80.48,-0.2456,0.0932,0.3387,0.180863,34.369,-424.174901,-424.165294,-424.16435,-424.211139,9
36966,C1CN1CCCN2CC2,1.1923,88.29,-0.2302,0.09,0.3201,0.205584,35.422,-384.402327,-384.392629,-384.391684,-384.438242,9
36967,C1CC1OCCN2CC2,0.8431,84.54,-0.2332,0.0926,0.3258,0.193152,35.03,-404.285087,-404.275444,-404.2745,-404.320998,9
36968,C1CC1COCC2CC2,0.7355,88.0,-0.247,0.0918,0.3389,0.205017,35.905,-388.252401,-388.242538,-388.241594,-388.288755,9
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37435,C1C2C3OCC(C=C3)N12,0.539,73.97,-0.2201,0.0028,0.2229,0.151481,26.823,-401.9111,-401.90497,-401.904026,-401.941039,9
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37492,C1C2C3C1C1C=C3CC21,1.2259,83.3,-0.1873,-0.0664,0.1208,0.162602,26.359,-348.627009,-348.621268,-348.620324,-348.656463,9
37493,C1C2C3C1C1N=C3OC21,3.9458,70.15,-0.2005,-0.0499,0.1506,0.125023,25.525,-400.599515,-400.593736,-400.592792,-400.62907,9
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37599,C1C2OC3C4C3N1CC24,1.3517,71.59,-0.2098,0.0891,0.2989,0.153356,24.311,-401.919169,-401.913862,-401.912918,-401.948464,9
37600,C1C2OC3CN4C2C4C13,1.7885,72.22,-0.2228,0.0841,0.307,0.153072,24.438,-401.932099,-401.926712,-401.925768,-401.961461,9
37601,C1C2OC3OC2C2C3N12,1.1258,64.31,-0.233,0.0687,0.3017,0.129021,22.936,-437.856509,-437.851355,-437.850411,-437.885763,9
37602,C1C2OC3OC4C2C4C13,2.5354,67.97,-0.2352,0.08,0.3152,0.140875,23.73,-421.821262,-421.816052,-421.815108,-421.850509,9
37603,C1C2C3C4=CCCC13C24,0.6905,86.73,-0.2089,-0.0202,0.1887,0.161056,30.113,-348.684094,-348.676934,-348.675989,-348.714983,9
37604,C1C2C3C4=CCOC13C24,2.5599,84.53,-0.2217,-0.0381,0.1836,0.13515,30.149,-384.673231,-384.66531,-384.664366,-384.706041,9
37605,C1CC23OC4C2C(=C1)C34,2.5502,81.0,-0.2276,-0.0272,0.2004,0.136838,28.856,-384.690011,-384.682567,-384.681623,-384.722327,9
37606,C1N2C3C4=CCCC13C24,2.0664,82.7,-0.1997,-0.0294,0.1702,0.149062,29.5,-364.700956,-364.69389,-364.692946,-364.731768,9
37607,C1N2C3C4=CCOC13C24,1.8869,82.52,-0.2148,-0.0385,0.1763,0.123439,29.388,-400.707827,-400.700027,-400.699083,-400.740479,9
37608,C1C2C3C4C1C1C2C3C41,0.0959,79.51,-0.25,0.0791,0.3291,0.164174,24.325,-348.70528,-348.70015,-348.699206,-348.734312,9
37609,C1C2C3C4C1C1C2C3N41,1.9617,75.22,-0.2105,0.0599,0.2704,0.152924,23.261,-364.746168,-364.741173,-364.740229,-364.775147,9
37610,C1C2C3C4C1N1C2C3C41,1.6845,75.84,-0.2055,0.0752,0.2807,0.152606,23.441,-364.744031,-364.739005,-364.738061,-364.773012,9
37611,C1C2C3C4C5C(C1N35)N24,0.4472,72.43,-0.1989,0.0624,0.2613,0.140953,22.549,-380.781242,-380.776324,-380.77538,-380.810166,9
37612,C1C2C3C4C5C(C2N35)N14,1.1516,71.56,-0.2079,0.0445,0.2524,0.14133,22.33,-380.783707,-380.77885,-380.777906,-380.812601,9
37613,O1C2C3C4C1C1C2C3C41,1.361,71.52,-0.2475,0.0698,0.3173,0.140464,22.661,-384.63216,-384.627329,-384.626385,-384.661029,9
37614,O1C2C3C4C1C1C2C3N41,1.0909,67.42,-0.2229,0.0488,0.2717,0.129161,21.596,-400.670978,-400.666282,-400.665338,-400.699792,9
37615,C1C2C3C4C1C=CC2N34,1.815,76.79,-0.2206,0.0112,0.2318,0.152756,25.131,-364.784653,-364.779129,-364.778185,-364.814031,9
37616,C1C2C3C4C2C=CC1N34,1.5089,77.27,-0.237,0.0148,0.2518,0.152472,25.191,-364.784364,-364.778837,-364.777893,-364.813733,9
37617,C1C2C3C4C3C1C=CC24,0.3386,80.61,-0.2316,0.0255,0.2571,0.164368,26.012,-348.743865,-348.738243,-348.737299,-348.773281,9
37618,C1C2C3C=CC1C1C3N21,1.5778,76.43,-0.2307,0.0146,0.2453,0.152865,25.063,-364.789317,-364.783812,-364.782868,-364.818685,9
37619,C1C2C=CC3C4C2C4N13,1.3378,77.35,-0.2241,0.0143,0.2384,0.152652,25.155,-364.778039,-364.772551,-364.771607,-364.807366,9
37620,O1C2C3C4C1C=CC2N34,0.3758,69.39,-0.2316,-0.0027,0.2289,0.128496,23.735,-400.704419,-400.699114,-400.69817,-400.733679,9
37621,O1C2C3C4C3C1C=CC24,1.4856,73.18,-0.2384,0.0128,0.2512,0.140201,24.583,-384.666232,-384.660836,-384.659892,-384.695525,9
37622,C1C2C3C4C1CCC2N34,1.7196,78.88,-0.2198,0.0862,0.306,0.176662,26.643,-365.99589,-365.98991,-365.988966,-366.025755,9
37623,C1C2C3C4C1OCC2N34,2.1864,72.0,-0.2286,0.0861,0.3147,0.152481,25.113,-401.912989,-401.907269,-401.906325,-401.942682,9
37624,C1C2C3C4C2CCC1N34,1.5254,79.26,-0.2318,0.0897,0.3215,0.176557,26.561,-365.996132,-365.990222,-365.989278,-366.025898,9
37625,C1C2C3C4C2OCC1N34,1.1187,72.23,-0.2345,0.0951,0.3296,0.152524,24.996,-401.917236,-401.911592,-401.910648,-401.946832,9
37626,C1C2C3C4C3C1CCC24,0.0988,82.73,-0.244,0.0902,0.3342,0.188274,27.488,-349.95473,-349.948676,-349.947731,-349.984598,9
37627,C1C2C3C4C3C1COC24,1.5489,75.67,-0.2325,0.0897,0.3222,0.164358,25.887,-385.8769,-385.871131,-385.870186,-385.906574,9
37628,C1C2C3C4C3C1OCC24,1.6137,75.74,-0.2294,0.0898,0.3192,0.164154,25.973,-385.873249,-385.867456,-385.866512,-385.902943,9
37629,C1C2C3C4C3N1CCN24,0.1652,75.7,-0.1885,0.0894,0.2779,0.164789,25.709,-382.018129,-382.012407,-382.011463,-382.04773,9
37630,C1C2C3CCC1C1C3N21,1.8401,78.66,-0.2289,0.0828,0.3117,0.176838,26.536,-366.000147,-365.994205,-365.993261,-366.029978,9
37631,C1C2C3COC1C1C3N21,1.0387,71.81,-0.2354,0.0832,0.3186,0.15261,25.062,-401.917729,-401.912036,-401.911092,-401.947397,9
37632,C1C2C3OCC1C1C3N21,1.2109,71.75,-0.2388,0.0812,0.32,0.152769,24.98,-401.920667,-401.914995,-401.914051,-401.950314,9
37633,C1C2OCC3C4C2C4N13,1.0407,72.22,-0.2199,0.0942,0.314,0.152505,25.042,-401.905982,-401.900355,-401.899411,-401.935551,9
37634,C1CC2OC3C4C(C24)C13,1.4862,75.5,-0.2329,0.0893,0.3222,0.164262,25.995,-385.879915,-385.874081,-385.873137,-385.909692,9
37635,C1CC2OC3C4C2N4C13,0.3419,71.76,-0.2311,0.0862,0.3173,0.152474,25.212,-401.919161,-401.913375,-401.91243,-401.948977,9
37636,C1OC2C3C4C3C1OC24,2.0968,68.56,-0.2287,0.0834,0.3121,0.140221,24.387,-421.798333,-421.792785,-421.791841,-421.82791,9
37637,C1OC2OC3C4C(C24)C13,2.347,68.25,-0.2386,0.0842,0.3229,0.140278,24.373,-421.803106,-421.797568,-421.796624,-421.832677,9
37638,C1OC2OC3C4C2N4C13,1.4529,64.58,-0.2428,0.0747,0.3175,0.128483,23.557,-437.840854,-437.835392,-437.834448,-437.870413,9
37639,C1C2C3C4C3C3C4C1C23,0.1836,79.57,-0.2371,0.0861,0.3232,0.163881,25.142,-348.700585,-348.695206,-348.694262,-348.729824,9
37640,C1C2C3C4C3C3C4C1N23,1.7089,75.72,-0.2091,0.0789,0.288,0.152394,24.234,-364.741473,-364.7362,-364.735256,-364.770663,9
37641,C1C2C3C4C3N3C1C2C43,1.5715,76.0,-0.2053,0.0771,0.2824,0.152267,24.201,-364.736903,-364.731657,-364.730713,-364.76606,9
37642,C1C2C3C4C3N3C4C1C23,1.5149,75.67,-0.2173,0.0754,0.2927,0.15244,24.106,-364.741609,-364.736366,-364.735422,-364.770787,9
37643,C1C2C3C4C5C(C1N25)N34,0.2218,72.24,-0.2067,0.0611,0.2678,0.140666,23.402,-380.779944,-380.774758,-380.773813,-380.809101,9
37644,C1C2C3C4C5C(C2N15)N34,1.1635,71.57,-0.2141,0.0533,0.2674,0.140772,23.279,-380.776947,-380.771821,-380.770877,-380.806055,9
37645,C1C2C3C4C5C(C4N13)N25,0.953,72.08,-0.2123,0.0602,0.2725,0.140526,23.271,-380.775491,-380.770391,-380.769447,-380.804562,9
37646,C1C2C3C4C5C(C5N24)N13,0.3028,72.5,-0.1954,0.0666,0.262,0.140489,23.305,-380.767895,-380.762791,-380.761846,-380.796956,9
37647,C1C2C3C4C5C1C2C5N34,1.7923,75.34,-0.2228,0.0728,0.2956,0.152382,24.212,-364.743589,-364.73832,-364.737376,-364.772787,9
37648,C1C2C3C4C5C2C1C5N34,1.7647,75.85,-0.2183,0.074,0.2923,0.152259,24.297,-364.740267,-364.734974,-364.73403,-364.769475,9
37649,C1C2C3C4C5C3C2C1N45,1.4539,75.92,-0.2292,0.0768,0.3059,0.152101,24.231,-364.741592,-364.736345,-364.735401,-364.770753,9
37650,O1C2C3C4C3C3C4C1C23,1.8154,71.72,-0.2233,0.07,0.2933,0.139977,23.56,-384.621997,-384.61689,-384.615946,-384.651085,9
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37654,C1C2C3C4C3C1N1C4C21,1.7335,74.94,-0.2198,0.0873,0.3071,0.153428,23.631,-364.798349,-364.793326,-364.792382,-364.827326,9
37655,C1C2C3C4C3N3C2C3C14,1.7251,74.72,-0.2286,0.0878,0.3165,0.153411,23.553,-364.795144,-364.790141,-364.789197,-364.824113,9
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37660,C1C2C3C4C5C(C2N14)N35,1.0639,71.67,-0.2166,0.0782,0.2948,0.141381,22.888,-380.798731,-380.793741,-380.792797,-380.82773,9
37661,C1C2C3C4C5C2C(C13)N45,1.8702,75.46,-0.2225,0.0889,0.3114,0.153008,23.75,-364.766899,-364.761776,-364.760831,-364.795985,9
37662,C1C2C3C4C5C3C1C2N45,1.6037,75.71,-0.2338,0.0952,0.329,0.152852,23.732,-364.766997,-364.761878,-364.760934,-364.796077,9
37663,C1C2C3C4C5C4C(C13)C25,0.1133,79.63,-0.2453,0.094,0.3393,0.164481,24.705,-348.724071,-348.718835,-348.717891,-348.753199,9
37664,O1C2C3C4C5C2C(C13)N45,1.4498,67.5,-0.2345,0.0729,0.3074,0.128887,22.352,-400.681418,-400.676514,-400.67557,-400.710402,9
37665,O1C2C3C4C5C3C1C2N45,1.267,67.8,-0.2382,0.079,0.3173,0.1287,22.34,-400.681656,-400.676757,-400.675813,-400.71063,9
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37667,C1C2C3C2C2C1C1C3N21,1.89,75.11,-0.2233,0.0774,0.3007,0.153123,24.249,-364.77971,-364.774421,-364.773476,-364.80894,9
37668,C1C2C3C2C2C4C3N4C12,1.8032,75.35,-0.218,0.082,0.3,0.152859,24.373,-364.774585,-364.769278,-364.768333,-364.803812,9
37669,C1C2C3C2N2C4C2C3C14,1.5381,75.7,-0.233,0.0848,0.3178,0.15271,24.285,-364.77269,-364.767405,-364.766461,-364.801904,9
37670,C1C2C3C4C(C5C3N25)N14,1.5794,71.52,-0.2217,0.0676,0.2893,0.141019,23.521,-380.809615,-380.804419,-380.803475,-380.838784,9
37671,C1C2C3C4C3C2C2C4N12,1.7437,75.36,-0.2124,0.0811,0.2936,0.152762,24.36,-364.770127,-364.764832,-364.763887,-364.799346,9
37672,C1C2C3C4C5C(C1N45)N23,0.4229,71.75,-0.2114,0.0731,0.2844,0.141135,23.5,-380.816446,-380.811234,-380.81029,-380.845633,9
37673,C1C2C3C4C5C(C2N34)N15,1.0014,71.35,-0.2247,0.0619,0.2865,0.141245,23.424,-380.814053,-380.808871,-380.807926,-380.843225,9
37674,C1C2C3C4C5C(C5N14)N23,0.3476,72.19,-0.2031,0.0749,0.278,0.140983,23.371,-380.807943,-380.802801,-380.801857,-380.837056,9
37675,C1C2C3C4C5C(C5N23)C14,1.621,75.67,-0.2185,0.085,0.3035,0.15274,24.295,-364.773052,-364.767762,-364.766818,-364.802265,9
37676,C1C2C3C4C5C4C(C15)N23,1.7167,75.47,-0.2152,0.0863,0.3016,0.152957,24.296,-364.777761,-364.772459,-364.771515,-364.806992,9
37677,C1C2C3C4C5C4C(C23)C15,0.1068,79.23,-0.2341,0.0861,0.3202,0.164562,25.201,-348.734361,-348.728958,-348.728013,-348.763634,9
37678,O1C2C3C2C2C1C1C3N21,1.0697,67.45,-0.2354,0.0666,0.3021,0.128979,22.732,-400.69903,-400.694022,-400.693078,-400.728083,9
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37680,O1C2C3C4C5C4C(C23)C15,1.4713,71.43,-0.2217,0.0811,0.3028,0.140548,23.647,-384.655671,-384.650556,-384.649612,-384.684766,9
37681,C1C2C3C4C2C11CN4C31,1.6771,77.81,-0.2209,0.0716,0.2925,0.151346,24.723,-364.675226,-364.669851,-364.668907,-364.704455,9
37682,C1C2C3C4C5CC1(C24)C35,0.0433,82.02,-0.2449,0.0836,0.3285,0.163009,25.495,-348.644394,-348.638929,-348.637985,-348.673662,9
37683,C1C2C3C4C5CC1(C24)N35,1.4899,77.97,-0.2183,0.0785,0.2968,0.151502,24.62,-364.692141,-364.686801,-364.685857,-364.721335,9
37684,C1C2C3C4C5CC14C2N35,1.7127,77.86,-0.2177,0.0653,0.283,0.151299,24.732,-364.678077,-364.672693,-364.671748,-364.707312,9
37685,C1C2C3C4C5OC1(C24)C35,1.8968,73.97,-0.2389,0.0551,0.294,0.138597,24.351,-384.55107,-384.545775,-384.544831,-384.580252,9
37686,C1C2C3C4C5OC13C5N24,1.0338,70.03,-0.2279,0.0339,0.2618,0.126738,23.622,-400.581648,-400.57643,-400.575486,-400.610797,9
37687,C1C2C3C4C=CC2C1C34,0.4706,82.1,-0.2227,0.0226,0.2453,0.164402,26.133,-348.740886,-348.735204,-348.73426,-348.770395,9
37688,C1C2C3C4C=CC2C1N34,1.3422,78.92,-0.227,0.0102,0.2371,0.152588,25.337,-364.782701,-364.777118,-364.776174,-364.812154,9
37689,C1C2C3C4C=CC2N1C34,1.5843,78.42,-0.2188,0.0095,0.2283,0.152562,25.399,-364.765478,-364.759897,-364.758952,-364.794922,9
37690,N1C2C3C4C1C2N=CN34,2.3339,69.64,-0.229,-0.008,0.221,0.129517,23.602,-396.870655,-396.865305,-396.864361,-396.900012,9
37691,O1C2C3C4C1C2N=CN34,1.0423,65.61,-0.2308,-0.0147,0.2161,0.116577,23.029,-416.74825,-416.742967,-416.742023,-416.777588,9
37692,O1C2C3C4C=CC2C1C34,1.6303,73.91,-0.2355,0.01,0.2454,0.140213,24.81,-384.658483,-384.652989,-384.652045,-384.687918,9
37693,C1C2C3C4C=CCC13C24,0.2252,83.76,-0.2317,0.02,0.2517,0.16255,27.072,-348.691023,-348.684894,-348.68395,-348.720988,9
37694,C1C2C3C4C=CCC13N24,1.6559,80.22,-0.2225,0.009,0.2315,0.150656,26.465,-364.727519,-364.72146,-364.720516,-364.757434,9
37695,C1C2C3C4N=COC13C24,1.8977,71.0,-0.2497,0.0119,0.2615,0.127579,24.312,-400.675553,-400.669931,-400.668987,-400.705176,9
37696,C1C=CC2C3C4OC13C24,1.8214,75.59,-0.2276,0.0099,0.2375,0.138148,25.922,-384.601623,-384.595699,-384.594755,-384.631457,9
37697,C1N2C3C4C=CCC13C24,2.0057,79.62,-0.2243,0.0111,0.2353,0.150749,26.383,-364.720289,-364.714242,-364.713298,-364.750225,9
37698,C1N2C3C4N=COC13C24,1.4084,67.2,-0.2507,0.0022,0.2528,0.115693,23.612,-416.703903,-416.698359,-416.697414,-416.733503,9
37699,C1N=CN2C3C4OC13C24,0.5721,67.73,-0.2319,-0.0157,0.2162,0.114291,24.379,-416.674624,-416.668889,-416.667944,-416.704368,9
37700,C1C2C3C2C2OC1OC32,1.8544,68.22,-0.2488,0.0825,0.3313,0.140673,24.17,-421.815954,-421.810538,-421.809594,-421.845376,9
37701,C1C2C3C4C2OC1CN34,1.4467,72.37,-0.2196,0.0858,0.3054,0.152623,24.978,-401.921282,-401.915692,-401.914748,-401.950811,9
37702,C1C2C3C4CC1CC2C34,0.0854,83.14,-0.2382,0.0865,0.3248,0.188505,27.304,-349.962407,-349.956453,-349.955509,-349.992142,9
37703,C1C2C3C4CC1OC2C34,1.4831,75.72,-0.2394,0.0861,0.3255,0.164601,25.796,-385.887551,-385.881853,-385.880909,-385.917137,9
37704,C1C2C3C4OC1CC2C34,1.3993,75.72,-0.2197,0.085,0.3046,0.164286,25.957,-385.879683,-385.873974,-385.87303,-385.909251,9
37705,C1C2C3C4OC1CN2C34,0.688,72.23,-0.2006,0.087,0.2876,0.152516,25.081,-401.912738,-401.907157,-401.906213,-401.942228,9
37706,C1C2C3C4OC1OC2C34,2.0832,68.06,-0.2337,0.0831,0.3167,0.140545,24.27,-421.809558,-421.804149,-421.803205,-421.838951,9
37707,C1C2C3OC1CC1C3N21,0.7492,72.01,-0.2334,0.0785,0.3119,0.152846,24.991,-401.926639,-401.921037,-401.920093,-401.956181,9
37708,C1C2OC3C4C(C3O2)N14,1.0289,64.92,-0.2248,0.0738,0.2985,0.12858,23.381,-437.847677,-437.84236,-437.841415,-437.877049,9
37709,C1C2C3C4CC=CC13C24,0.2514,84.1,-0.2236,0.0163,0.2399,0.162303,27.236,-348.687675,-348.681489,-348.680545,-348.717698,9
37710,C1C2C3C4CC=CC13N24,1.5913,80.43,-0.2247,0.0045,0.2293,0.150427,26.616,-364.724387,-364.718274,-364.717329,-364.754355,9
37711,C1C2C3C4OC=NC13C24,1.8719,71.41,-0.2432,0.009,0.2523,0.127568,24.34,-400.677606,-400.671966,-400.671022,-400.707243,9
37712,C1C2C3N4CC=CC13C24,1.1927,80.11,-0.2072,0.0093,0.2165,0.150173,26.728,-364.713379,-364.707254,-364.70631,-364.743353,9
37713,C1C=CC23NC4C2N1C34,1.4953,75.95,-0.2094,0.0022,0.2116,0.138584,26.092,-380.742637,-380.73663,-380.735686,-380.772536,9
37714,C1C=CC23OC4C2C1C34,2.2348,75.5,-0.2188,0.0042,0.223,0.137701,26.211,-384.595421,-384.5894,-384.588456,-384.625346,9
37715,C1C=CC23OC4C2N1C34,1.579,71.65,-0.2201,-0.0041,0.216,0.12539,25.717,-400.617064,-400.611102,-400.610158,-400.646942,9
37716,C1N2C3C4CC=CC13C24,1.9581,79.87,-0.224,0.0069,0.2309,0.150531,26.531,-364.716456,-364.710356,-364.709412,-364.746441,9
37717,C1N2C3C4OC=NC13C24,0.7703,67.37,-0.2359,-0.0014,0.2344,0.115653,23.642,-416.702898,-416.697342,-416.696397,-416.732503,9
37718,C1C2C3C4C1C2CCN34,1.3631,80.63,-0.2192,0.0906,0.3098,0.176212,26.815,-365.975588,-365.969401,-365.968457,-366.006016,9
37719,C1C2C3C4C1N2CCN34,0.4668,77.27,-0.2014,0.0828,0.2842,0.164125,26.161,-382.010165,-382.004067,-382.003123,-382.040543,9
37720,C1C2C3C4CCC2C1C34,0.0833,84.2,-0.2424,0.0901,0.3324,0.188207,27.595,-349.94106,-349.934754,-349.933809,-349.971604,9
37721,C1C2C3C4CCC2C1N34,1.6338,80.71,-0.2177,0.0885,0.3062,0.176451,26.772,-365.981318,-365.975197,-365.974252,-366.011519,9
37722,C1C2C3C4COC2C1C34,1.4774,77.15,-0.2266,0.0907,0.3173,0.164121,26.12,-385.864202,-385.858237,-385.857293,-385.894243,9
37723,C1C2C3C4COC2C1N34,0.8295,73.66,-0.219,0.0965,0.3155,0.152301,25.29,-401.903476,-401.897633,-401.896689,-401.933416,9
37724,C1C2C3C4OCC2C1C34,1.4744,77.03,-0.2185,0.0903,0.3089,0.163921,26.112,-385.858028,-385.852032,-385.851088,-385.888159,9
37725,C1C2C3C4OCC2N1C34,1.7419,73.34,-0.2219,0.0863,0.3082,0.152143,25.336,-401.883745,-401.877885,-401.876941,-401.913741,9
37726,C1CC2C3OC2C2C1C32,1.9642,76.08,-0.2357,0.0829,0.3185,0.164029,26.328,-385.859522,-385.853379,-385.852435,-385.890044,9
37727,C1CN2C3C2C2OC3C12,1.7461,72.54,-0.2154,0.0733,0.2887,0.151985,25.574,-401.891183,-401.885162,-401.884218,-401.921564,9
37728,C1OC2C3C2C2OC3C12,0.5173,69.06,-0.2325,0.0819,0.3144,0.139746,24.823,-421.775806,-421.769988,-421.769044,-421.80588,9
37729,C1OC2C3OC2C2C1C32,1.9599,69.21,-0.2411,0.0836,0.3248,0.139964,24.773,-421.782204,-421.776431,-421.775486,-421.812164,9
37730,C1C2C3C4CCCC13C24,0.3271,85.81,-0.2647,0.0903,0.355,0.186307,28.661,-349.89745,-349.890889,-349.889945,-349.927874,9
37731,C1C2C3C4CCCC13N24,1.5505,82.17,-0.2223,0.0851,0.3074,0.174457,28.081,-365.93476,-365.928237,-365.927293,-365.965193,9
37732,C1C2C3C4CCOC13C24,1.2734,78.3,-0.2341,0.0938,0.3279,0.162308,27.207,-385.815953,-385.809687,-385.808742,-385.846137,9
37733,C1C2C3C4COCC13C24,1.2138,78.87,-0.2432,0.0944,0.3376,0.16224,27.077,-385.810209,-385.803853,-385.802909,-385.840559,9
37734,C1C2C3C4COCC13N24,2.3634,75.41,-0.2313,0.0811,0.3125,0.150136,26.553,-401.845163,-401.838738,-401.837794,-401.875774,9
37735,C1C2C3C4OCCC13C24,1.3465,78.48,-0.2355,0.0949,0.3304,0.16242,27.128,-385.814696,-385.808416,-385.807472,-385.84491,9
37736,C1C2C3C4OCOC13C24,1.5062,70.6,-0.2456,0.098,0.3436,0.138549,25.569,-421.736976,-421.73105,-421.730105,-421.766877,9
37737,C1C2C3N4CCCC13C24,1.5059,82.06,-0.2025,0.0858,0.2884,0.174358,28.041,-365.924608,-365.918141,-365.917197,-365.954963,9
37738,C1C2C3N4CCOC13C24,0.3739,74.55,-0.2088,0.0873,0.2962,0.150293,26.584,-401.84134,-401.835162,-401.834218,-401.871464,9
37739,C1CC23OC4C2C(O1)C34,0.8175,70.26,-0.2316,0.0776,0.3092,0.137923,26.063,-421.723429,-421.717327,-421.716383,-421.753535,9
37740,C1CC2C3C4OC3(C1)C24,2.1103,77.44,-0.2261,0.078,0.3041,0.161953,27.547,-385.808519,-385.802144,-385.8012,-385.838836,9
37741,C1CN2C3C4NC3(C1)C24,1.7275,78.01,-0.2061,0.0733,0.2794,0.16285,27.386,-381.956111,-381.949765,-381.948821,-381.986393,9
37742,C1CN2C3C4OC3(C1)C24,1.7224,73.8,-0.2158,0.0666,0.2824,0.149791,26.954,-401.832152,-401.825861,-401.824917,-401.86241,9
37743,C1N2C3C4CCCC13C24,2.1582,81.72,-0.2208,0.0766,0.2974,0.174605,27.949,-365.927045,-365.920574,-365.91963,-365.957431,9
37744,C1N2C3C4CCOC13C24,1.7944,74.41,-0.2375,0.077,0.3145,0.150582,26.452,-401.847041,-401.840858,-401.839914,-401.877205,9
37745,C1N2C3C4COCC13C24,1.0554,74.89,-0.2239,0.0782,0.3021,0.150501,26.382,-401.838492,-401.832228,-401.831284,-401.868792,9
37746,C1N2C3C4OCCC13C24,2.2505,74.49,-0.2301,0.0706,0.3007,0.15056,26.465,-401.841219,-401.83502,-401.834076,-401.871397,9
37747,C1N2C3C4OCOC13C24,0.9061,66.79,-0.2492,0.0651,0.3143,0.126664,24.866,-437.764814,-437.758965,-437.75802,-437.794692,9
37748,C1OCC23OC4C2C1C34,1.9035,70.63,-0.236,0.0684,0.3044,0.137774,25.994,-421.71783,-421.71166,-421.710716,-421.748056,9
37749,C1C2C3C=C4C=CC13C24,1.1275,86.5,-0.1704,-0.0506,0.1198,0.138164,26.602,-347.475969,-347.46972,-347.468776,-347.506106,9
37750,C1N2C3C=C4C=CC13C24,1.4345,82.79,-0.1709,-0.0574,0.1135,0.126277,25.931,-363.508531,-363.502385,-363.501441,-363.538562,9
37751,O1C2C3C=C4C=CC13C24,3.1059,82.98,-0.216,-0.0718,0.1442,0.11463,26.066,-383.527404,-383.520881,-383.519937,-383.558298,9
37752,C1C2C3C=C4CCC13C24,1.2488,84.29,-0.191,-0.0346,0.1564,0.162095,27.301,-348.628061,-348.621953,-348.621009,-348.657896,9
37753,C1C2C3C=C4COC13C24,2.7923,83.23,-0.2239,-0.0316,0.1923,0.136385,29.15,-384.713345,-384.705923,-384.704978,-384.745593,9
37754,C1C2C3N=C4OCC13C24,4.8128,76.58,-0.2434,-0.0589,0.1845,0.125113,27.849,-400.76563,-400.758392,-400.757448,-400.797755,9
37755,C1N2C3C=C4CCC13C24,2.7336,80.23,-0.1928,-0.0472,0.1456,0.150264,26.694,-364.649653,-364.643607,-364.642663,-364.679471,9
37756,C1N2C3C=C4COC13C24,2.0427,80.53,-0.2046,-0.0383,0.1663,0.124747,28.338,-400.74999,-400.74272,-400.741776,-400.781945,9
37757,C1NC2=NC3C4NC13C24,3.2253,76.38,-0.203,-0.0201,0.1829,0.127436,27.374,-396.938755,-396.931833,-396.930889,-396.97013,9
37758,C1NC2=NC3C4OC13C24,2.0978,72.07,-0.2097,-0.0375,0.1722,0.114817,26.711,-416.834534,-416.8277,-416.826756,-416.865867,9
37759,C1OC2=NC3C4NC13C24,5.3978,73.17,-0.2228,-0.0654,0.1573,0.113527,27.727,-416.809323,-416.802145,-416.801201,-416.84115,9
37760,C1OC2=NC3C4OC13C24,2.0979,67.67,-0.2312,-0.0491,0.182,0.102144,25.549,-436.703768,-436.697139,-436.696195,-436.734985,9
37761,C1C2C3C=CC1C=CC23,0.3797,83.26,-0.2206,0.0232,0.2438,0.164146,27.643,-348.774704,-348.768481,-348.767537,-348.804643,9
37762,O1C2C3C=CC1C=CC23,1.2276,76.17,-0.2174,0.0112,0.2286,0.139642,26.368,-384.689067,-384.68305,-384.682105,-384.718892,9
37763,C1C2C3C=CC4C1C2C34,0.1618,81.18,-0.2267,0.0154,0.2421,0.163713,25.91,-348.715368,-348.709701,-348.708757,-348.744863,9
37764,C1C2C3C=CC4C1C2N34,1.6699,77.28,-0.2005,0.0061,0.2065,0.15216,24.989,-364.755061,-364.749507,-364.748562,-364.784503,9
37765,C1C2C3C=CC4C1N2C34,1.7597,76.85,-0.2174,0.0045,0.222,0.152265,24.962,-364.757132,-364.751572,-364.750628,-364.786594,9
37766,C1C2C3C=CC4C3C2N14,1.6615,77.6,-0.2023,-0.001,0.2013,0.152071,25.047,-364.747562,-364.742022,-364.741077,-364.776976,9
37767,O1C2C3C=CC4C1C2C34,1.4917,73.76,-0.2192,0.0134,0.2325,0.139592,24.417,-384.637544,-384.632092,-384.631148,-384.666936,9
37768,O1C2C3C=CC4C1C2N34,0.3023,70.13,-0.2069,0.003,0.2099,0.12789,23.533,-400.6751,-400.669754,-400.66881,-400.704442,9
37769,C1C2C3C=CC4C1C4C23,0.5464,81.51,-0.2122,0.025,0.2371,0.164409,26.735,-348.760377,-348.754425,-348.753481,-348.790157,9
37770,O1C2C3C=CC4C1C4C23,1.4612,74.2,-0.2034,0.0192,0.2226,0.139889,25.36,-384.673936,-384.668205,-384.667261,-384.703594,9
37771,C1C2C3C=CC=CC1C23,0.6616,86.45,-0.2067,-0.0231,0.1836,0.163267,28.254,-348.737146,-348.730522,-348.729578,-348.767704,9
37772,C1C2C3C=CC=CC1N23,1.495,83.6,-0.2179,-0.0334,0.1845,0.15138,27.499,-364.776797,-364.770264,-364.769319,-364.807313,9
37773,O1C2C3C=CC=CC1C23,1.6746,79.38,-0.2067,-0.0371,0.1696,0.138851,26.852,-384.65243,-384.646013,-384.645069,-384.682898,9
37774,C1C2C3C=CC=CC2C13,0.4126,87.61,-0.2085,-0.0303,0.1782,0.163658,27.609,-348.714677,-348.708239,-348.707295,-348.745143,9
37775,O1C2C3C=CC=CC2C13,1.6791,79.52,-0.2211,-0.0425,0.1786,0.138973,26.574,-384.626976,-384.62064,-384.619695,-384.657451,9
37776,C1C2C3C=CCC=C1C23,0.4019,85.83,-0.2103,-0.0083,0.202,0.161982,28.924,-348.70012,-348.693325,-348.692381,-348.730764,9
37777,C1C=CC2C3NC(=N1)C23,2.9753,77.47,-0.2178,-0.029,0.1888,0.138208,27.672,-380.786761,-380.780179,-380.779235,-380.817243,9
37778,C1C=CC2C3OC(=N1)C23,3.5805,72.98,-0.2268,-0.0325,0.1942,0.126159,26.483,-400.675087,-400.6687,-400.667756,-400.705479,9
37779,C1N2C3C=CCC=C1C23,1.7599,82.27,-0.2195,-0.023,0.1965,0.150103,28.233,-364.732664,-364.725936,-364.724992,-364.763274,9
37780,C1C2C3C=CCCC1C23,0.4286,86.44,-0.2285,0.0224,0.2509,0.186512,30.004,-349.936683,-349.929614,-349.92867,-349.96768,9
37781,C1C2C3C=CCOC1C23,1.4685,79.25,-0.2363,0.0076,0.2439,0.162463,28.528,-385.856586,-385.849784,-385.84884,-385.887369,9
37782,C1C2C3N=COCC1C23,2.3955,75.86,-0.2267,0.0258,0.2525,0.151142,27.424,-401.920332,-401.913592,-401.912648,-401.951279,9
37783,C1C2OCC=CC3C2N13,1.3992,75.4,-0.2318,-0.0097,0.2221,0.150774,27.692,-401.892448,-401.885763,-401.884819,-401.923151,9
37784,C1CC2OC3C(C=C1)C23,1.5511,79.59,-0.2232,0.0201,0.2433,0.162172,28.571,-385.856334,-385.849477,-385.848533,-385.887241,9
37785,C1OC=NC2C3OC1C23,2.8014,69.26,-0.2319,0.0223,0.2542,0.126676,25.98,-437.836079,-437.829511,-437.828566,-437.867062,9
37786,C1C2C3CC1C=CCC23,0.2626,85.8,-0.2267,0.0304,0.2571,0.187755,29.1,-349.96951,-349.962735,-349.961791,-350.000225,9
37787,C1C2C3CC1N=COC23,2.2236,74.08,-0.2339,0.0242,0.2581,0.152418,26.507,-401.954968,-401.948634,-401.94769,-401.985409,9
37788,C1C2C3CC=CC1OC23,1.4775,78.45,-0.2186,0.0182,0.2369,0.163332,27.745,-385.887429,-385.880854,-385.87991,-385.918067,9
37789,C1C=CC2OC3C1C3O2,1.5973,71.06,-0.2275,0.0066,0.2341,0.138888,26.349,-421.807135,-421.800765,-421.799821,-421.83769,9
37790,C1C2C3CC1CC=CC23,0.5007,86.12,-0.2164,0.0278,0.2443,0.187848,29.002,-349.97571,-349.968997,-349.968053,-350.006333,9
37791,C1C2C3CC1OC=NC23,2.3796,74.36,-0.2275,0.0232,0.2507,0.152331,26.536,-401.962556,-401.95624,-401.955296,-401.992955,9
37792,C1C2C3OC1CC=CC23,1.2825,79.14,-0.2161,0.0232,0.2393,0.16351,27.619,-385.896745,-385.890266,-385.889322,-385.927212,9
37793,C1C2C3OC1OC=NC23,2.3437,67.05,-0.2308,0.0141,0.2449,0.128202,24.957,-437.887161,-437.881131,-437.880187,-437.917372,9
37794,C1C=CC2C3OC1OC23,0.7878,72.21,-0.2233,0.0186,0.2418,0.139017,26.239,-421.818232,-421.811957,-421.811013,-421.848595,9
37795,C1C2C3CC1CCCC23,0.0746,86.98,-0.2554,0.0736,0.329,0.211586,30.569,-351.176439,-351.169392,-351.168447,-351.207345,9
37796,C1C2C3CC1CCOC23,1.3851,80.14,-0.2294,0.0751,0.3045,0.187426,29.062,-387.094169,-387.087402,-387.086458,-387.124864,9
37797,C1C2C3CC1COCC23,1.2265,80.27,-0.2448,0.0722,0.317,0.18754,28.938,-387.096328,-387.089551,-387.088607,-387.127061,9
37798,C1C2C3CC1OCCC23,1.326,80.28,-0.2397,0.0756,0.3153,0.187392,29.163,-387.09774,-387.090958,-387.090013,-387.128441,9
37799,C1C2C3CC1OCCN23,0.8207,77.24,-0.2201,0.0859,0.3059,0.175249,28.425,-403.133479,-403.126805,-403.12586,-403.164087,9
37800,C1C2C3CC1OCOC23,2.028,72.92,-0.2431,0.0764,0.3195,0.163667,27.404,-423.021804,-423.015385,-423.014441,-423.052233,9
37801,C1C2C3CCCC1OC23,1.2451,79.76,-0.2218,0.0731,0.2949,0.187363,29.167,-387.097938,-387.091092,-387.090148,-387.128759,9
37802,C1C2C3CCOC1CN23,0.6567,76.73,-0.2222,0.0767,0.2989,0.175584,28.352,-403.133369,-403.126672,-403.125728,-403.164073,9
37803,C1C2C3CCOC1OC23,1.9318,72.86,-0.2408,0.0762,0.3171,0.163423,27.592,-423.026019,-423.019486,-423.018541,-423.056594,9
37804,C1C2C3COCC1CN23,1.8858,76.67,-0.2228,0.0691,0.292,0.17564,28.185,-403.131539,-403.124816,-403.123872,-403.162324,9
37805,C1C2C3COCC1OC23,2.1474,73.07,-0.2291,0.0678,0.2969,0.163214,27.537,-423.012176,-423.005599,-423.004655,-423.042823,9
37806,C1C2C3OC1CCOC23,0.732,72.91,-0.2269,0.0742,0.301,0.163181,27.68,-423.013769,-423.007193,-423.006249,-423.044397,9
37807,C1CC2C3OC(C1)OC23,1.147,72.88,-0.2255,0.0791,0.3047,0.162951,27.764,-423.021915,-423.015277,-423.014333,-423.052642,9
37808,C1CC2OC3C(O2)C3O1,0.7231,66.01,-0.23,0.0712,0.3012,0.138823,26.248,-458.933468,-458.927115,-458.926171,-458.963972,9
37809,C1OCC2OC3C1C3O2,1.4084,66.16,-0.2334,0.0741,0.3074,0.138814,26.13,-458.935063,-458.928681,-458.927736,-458.965656,9
37810,C1C2C3CC22C=CCC132,0.3702,84.45,-0.238,0.012,0.25,0.161758,27.688,-348.667671,-348.661338,-348.660393,-348.697803,9
37811,C1C2C3CC22N=COC132,1.4631,71.55,-0.248,-0.0008,0.2472,0.126555,25.015,-400.646716,-400.640859,-400.639914,-400.676515,9
37812,C1C2C3OC22C=CCC132,1.9748,76.44,-0.2243,-0.0061,0.2182,0.137427,26.509,-384.582831,-384.576642,-384.575698,-384.612932,9
37813,C1C2C3OC22CC=CC132,1.7586,76.77,-0.2255,0.0054,0.2309,0.137353,26.519,-384.58392,-384.577738,-384.576793,-384.614008,9
37814,C1C2N3CC22C=CCC132,1.9335,80.47,-0.2193,0.0024,0.2217,0.14984,27.138,-364.694231,-364.687947,-364.687002,-364.724346,9
37815,C1C2N3CC22CC=CC132,2.2264,80.71,-0.2175,-0.0016,0.2159,0.149866,27.12,-364.695217,-364.688936,-364.687992,-364.725328,9
37816,C1C=CC23NC4C2NC134,1.3933,76.83,-0.2205,-0.0038,0.2167,0.138957,26.258,-380.737675,-380.731557,-380.730612,-380.767722,9
37817,C1C=CC23NC4C2OC134,0.8828,73.12,-0.23,-0.0033,0.2267,0.12579,25.857,-400.615672,-400.609586,-400.608642,-400.645723,9
37818,C1C=CC23OC4C2NC134,1.9652,72.71,-0.2265,-0.0154,0.2111,0.12591,25.792,-400.615157,-400.609078,-400.608134,-400.645219,9
37819,C1C=CC23OC4C2OC134,1.1165,69.15,-0.2338,-0.0159,0.2179,0.112667,25.402,-420.492217,-420.486164,-420.48522,-420.522291,9
37820,C1C2C3CC22CCCC132,0.3759,85.9,-0.2471,0.0869,0.334,0.185297,29.484,-349.878359,-349.871442,-349.870498,-349.909384,9
37821,C1C2C3CC22COCC132,1.574,78.81,-0.242,0.0845,0.3265,0.161498,27.761,-385.794083,-385.787333,-385.786389,-385.825421,9
37822,C1C2C3CC22OCCC132,1.4648,78.68,-0.2451,0.0813,0.3263,0.161353,27.944,-385.798381,-385.791752,-385.790808,-385.829081,9
37823,C1C2C3CC22OCOC132,0.7345,71.22,-0.2566,0.0675,0.3241,0.137251,26.436,-421.716807,-421.710344,-421.7094,-421.747654,9
37824,C1C2C3OC22CCCC132,1.8007,78.1,-0.2232,0.0767,0.2999,0.161002,28.324,-385.795314,-385.788583,-385.787638,-385.826145,9
37825,C1C2C3OC22CCOC132,1.7875,71.16,-0.2281,0.0705,0.2986,0.137029,26.743,-421.713066,-421.70667,-421.705726,-421.743507,9
37826,C1C2C3OC22COCC132,2.0214,71.06,-0.236,0.0703,0.3063,0.137136,26.601,-421.708691,-421.702196,-421.701251,-421.739421,9
37827,C1C2N3CC22CCCC132,2.0348,82.09,-0.2167,0.0716,0.2883,0.173322,28.992,-365.906631,-365.899736,-365.898792,-365.937689,9
37828,C1C2N3CC22COCC132,1.3403,75.15,-0.2278,0.0661,0.2939,0.149372,27.314,-401.820257,-401.813558,-401.812614,-401.851402,9
37829,C1C2N3CC22OCCC132,1.4677,75.15,-0.234,0.061,0.2949,0.14944,27.403,-401.826795,-401.820204,-401.81926,-401.857498,9
37830,C1CC23NC4C2NC34C1,1.6465,78.3,-0.22,0.0651,0.2851,0.162407,28.164,-381.948769,-381.942061,-381.941117,-381.979639,9
37831,C1CC23NC4C2OC34C1,1.9087,74.24,-0.2231,0.0554,0.2785,0.149393,27.69,-401.826403,-401.819784,-401.81884,-401.857133,9
37832,C1CC23OC4C2OC34C1,0.9702,70.76,-0.2305,0.0521,0.2826,0.136299,27.226,-421.705238,-421.698689,-421.697745,-421.735894,9
37833,C1OCC23NC4C2NC134,1.9133,71.21,-0.2306,0.0601,0.2907,0.138651,26.403,-417.862321,-417.85588,-417.854936,-417.893025,9
37834,C1OCC23OC4C2NC134,0.8027,67.24,-0.234,0.0529,0.2869,0.125482,25.974,-437.739013,-437.732626,-437.731681,-437.769662,9
37835,C1OCC23OC4C2OC134,1.0465,63.77,-0.2437,0.0427,0.2865,0.112086,25.61,-457.615325,-457.608872,-457.607928,-457.646267,9
37836,C1C2C3C4=CCC13N2C4,0.8731,82.29,-0.2035,-0.0395,0.1641,0.15007,26.601,-364.656459,-364.650481,-364.649536,-364.68617,9
37837,C1C2C3CC4=CCC13C24,1.0424,85.14,-0.1978,-0.0299,0.1679,0.162134,27.029,-348.625661,-348.61967,-348.618726,-348.655381,9
37838,C1C2C3OC4=NCC13C24,3.8201,72.5,-0.2156,-0.0529,0.1627,0.125557,25.186,-400.582743,-400.576997,-400.576052,-400.612346,9
37839,C1C=C2CC3C4OC13C24,1.577,77.31,-0.2053,-0.0399,0.1654,0.13746,26.085,-384.531966,-384.526101,-384.525157,-384.561625,9
37840,C1N2C3CC4=CCC13C24,1.8816,81.43,-0.205,-0.0387,0.1663,0.150273,26.394,-364.651251,-364.645335,-364.644391,-364.680936,9
37841,C1N=C2NC3C4NC13C24,3.386,73.38,-0.2116,-0.0524,0.1592,0.127159,24.918,-396.736093,-396.730441,-396.729497,-396.765621,9
37842,C1N=C2NC3C4OC13C24,2.8273,71.95,-0.217,-0.0227,0.1943,0.11491,26.655,-416.837444,-416.830685,-416.829741,-416.868646,9
37843,C1N=C2OC3C4NC13C24,3.2886,69.38,-0.218,-0.0602,0.1578,0.113917,24.547,-416.611413,-416.60578,-416.604836,-416.640947,9
37844,C1N=C2OC3C4OC13C24,2.3655,67.23,-0.2407,-0.0334,0.2073,0.10227,25.527,-436.70653,-436.699958,-436.699014,-436.73764,9
37845,C1C2C3CC4C(CN24)N13,0.2903,76.97,-0.1972,0.0843,0.2815,0.165085,25.019,-381.996231,-381.990801,-381.989856,-382.025565,9
37846,C1C2C3CC4C1C2CC34,0.1932,83.71,-0.267,0.0887,0.3557,0.188646,26.578,-349.940969,-349.935316,-349.934371,-349.970443,9
37847,C1C2C3CC4C1C2OC34,1.2329,75.67,-0.2489,0.0836,0.3325,0.164906,25.003,-385.872637,-385.867258,-385.866314,-385.901962,9
37848,C1C2C3CC4C2OC4C13,1.7357,76.03,-0.2348,0.0667,0.3015,0.164509,25.171,-385.866284,-385.860837,-385.859892,-385.895658,9
37849,C1C2C3OC2C2OC3C12,3.0809,68.54,-0.2265,0.039,0.2656,0.140299,23.713,-421.779917,-421.774673,-421.773729,-421.80921,9
37850,C1C2C3OC4C1C2OC34,0.7997,68.2,-0.2468,0.0577,0.3045,0.14071,23.565,-421.796169,-421.791003,-421.790059,-421.825391,9
37851,C1C2C3OC4C3CN2C14,1.0933,72.22,-0.2119,0.0559,0.2678,0.152761,24.368,-401.90284,-401.897507,-401.896563,-401.932147,9
37852,N1C2C3NC4C1C2OC34,1.9293,68.33,-0.2277,0.0537,0.2814,0.142307,23.401,-417.953475,-417.94837,-417.947426,-417.982653,9
37853,N1C2C3NC4C2OC4C13,1.8821,68.49,-0.2252,0.0451,0.2704,0.142212,23.522,-417.954095,-417.948968,-417.948024,-417.983281,9
37854,N1C2C3OC2C2OC3C12,2.9233,64.92,-0.2256,0.035,0.2606,0.129032,23.017,-437.825569,-437.820488,-437.819544,-437.854749,9
37855,N1C2C3OC4C1C2OC34,0.6383,64.5,-0.2336,0.0386,0.2722,0.129533,22.643,-437.837056,-437.83205,-437.831106,-437.866197,9
37856,O1C2C3OC4C1C2OC34,1.5642,60.94,-0.2364,0.0274,0.2638,0.11636,22.111,-457.708038,-457.703085,-457.70214,-457.737168,9
37857,C1C2C3CC4C1C4CC23,0.0007,83.6,-0.2375,0.0798,0.3173,0.188796,27.912,-349.970721,-349.964428,-349.963484,-350.000836,9
37858,C1C2C3CC4C1C4OC23,1.2521,75.97,-0.203,0.0756,0.2786,0.164436,26.591,-385.880744,-385.874662,-385.873718,-385.910748,9
37859,C1C2C3OC4C1C4OC23,1.1791,68.45,-0.1978,0.0604,0.2583,0.139927,25.329,-421.785824,-421.779936,-421.778992,-421.815727,9
37860,N1C2C3NC4C1C4NC23,1.6186,72.43,-0.1631,0.0616,0.2248,0.154269,26.29,-398.066027,-398.060034,-398.05909,-398.095936,9
37861,N1C2C3NC4C1C4OC23,1.219,68.43,-0.1773,0.0561,0.2334,0.141387,25.509,-417.940603,-417.934703,-417.933758,-417.970501,9
37862,N1C2C3OC4C1C4OC23,1.1085,64.83,-0.1846,0.0459,0.2305,0.128248,24.837,-437.813525,-437.80771,-437.806766,-437.843388,9
37863,O1C2C3OC4C1C4OC23,0.0005,61.13,-0.2038,0.0308,0.2346,0.115147,24.167,-457.685082,-457.679336,-457.678392,-457.71494,9
37864,C1C2C3C4CN2C13C=C4,1.4064,79.52,-0.2308,0.0029,0.2337,0.151545,25.736,-364.736184,-364.730498,-364.729554,-364.765677,9
37865,C1C2C3CC4C=CC13C24,0.2569,83.07,-0.2286,0.015,0.2436,0.16361,26.272,-348.701467,-348.695714,-348.69477,-348.731016,9
37866,C1C2C3CC4C=CC13N24,1.598,79.31,-0.2236,0.0083,0.2318,0.151475,25.77,-364.74007,-364.73438,-364.733436,-364.769569,9
37867,C1C2C3OC22C=CC1C32,2.2774,74.94,-0.2234,0.0012,0.2246,0.138831,25.375,-384.602849,-384.597204,-384.59626,-384.632355,9
37868,C1C2C3OC4C=CC13C24,1.3023,75.56,-0.2344,0.0022,0.2366,0.139346,24.954,-384.62277,-384.617227,-384.616283,-384.652196,9
37869,C1N2C3CC4C=CC13C24,1.7147,79.08,-0.2198,0.0055,0.2252,0.151778,25.631,-364.725839,-364.720157,-364.719213,-364.755358,9
37870,N1C2C3OC4C=CC13C24,0.5447,71.77,-0.232,-0.0056,0.2264,0.127701,24.343,-400.649364,-400.643916,-400.642972,-400.678743,9
37871,O1C2C3OC4C=CC13C24,1.3679,67.72,-0.2354,-0.0128,0.2226,0.114453,24.036,-420.520855,-420.515432,-420.514488,-420.550227,9
37872,C1C2C3C4CC(CN24)N13,0.2095,76.54,-0.1966,0.092,0.2886,0.165128,24.878,-382.010858,-382.005468,-382.004524,-382.040147,9
37873,C1C2C3C4CN2CC4N13,0.9112,75.74,-0.2033,0.0842,0.2875,0.165437,24.75,-382.011718,-382.006367,-382.005423,-382.040989,9
37874,C1C2C3C4OC2CC4N13,1.0971,71.81,-0.2183,0.0831,0.3014,0.153092,24.137,-401.90611,-401.900844,-401.8999,-401.935369,9
37875,C1C2C3CC1C1OC2C31,1.6631,75.54,-0.2329,0.0757,0.3086,0.164606,25.06,-385.872454,-385.867043,-385.866099,-385.901792,9
37876,C1C2C3CC4CC3C2C14,0.1029,83.27,-0.2599,0.0882,0.3481,0.18856,26.565,-349.948063,-349.942422,-349.941478,-349.977514,9
37877,C1C2C3CC4OC3C2C14,1.4149,75.52,-0.2452,0.084,0.3291,0.164768,25.013,-385.873709,-385.868318,-385.867374,-385.903038,9
37878,C1C2C3OC1C1OC3C21,2.6368,68.59,-0.2266,0.062,0.2886,0.140347,23.61,-421.790918,-421.78572,-421.784776,-421.820154,9
37879,C1C2C3OC4C3C2OC14,0.966,67.91,-0.2333,0.0644,0.2976,0.140613,23.581,-421.79574,-421.790565,-421.789621,-421.82496,9
37880,C1C2C3OC4C3N2CC14,0.9241,71.8,-0.2298,0.0662,0.2959,0.153001,24.137,-401.909902,-401.904625,-401.903681,-401.939164,9
37881,C1C2C3OC4CC3C2C14,1.4229,76.18,-0.2401,0.0832,0.3232,0.164471,25.144,-385.874545,-385.869104,-385.86816,-385.903898,9
37882,C1C2C3OC4CC3N2C14,0.4578,72.41,-0.2153,0.0801,0.2954,0.152743,24.352,-401.914285,-401.908928,-401.907984,-401.943602,9
37883,C1C2C3OC4OC3C2C14,1.8919,68.27,-0.2589,0.0755,0.3344,0.140739,23.447,-421.803146,-421.79799,-421.797046,-421.832357,9
37884,N1C2C3OC4OC3C2C14,0.9842,64.37,-0.2269,0.0647,0.2916,0.129576,22.563,-437.843556,-437.838556,-437.837612,-437.872681,9
37885,O1C2C3OC4OC3C2C14,2.1549,60.75,-0.2369,0.0505,0.2874,0.116482,21.961,-457.717094,-457.712173,-457.711229,-457.746189,9
37886,C1C2C3C4CN2C13CO4,1.5433,74.4,-0.2297,0.0912,0.3209,0.151445,25.659,-401.870539,-401.864689,-401.863744,-401.900336,9
37887,C1C2C3CC4CCC13C24,0.2357,85.2,-0.2641,0.0931,0.3572,0.187486,27.765,-349.920099,-349.913898,-349.912953,-349.950159,9
37888,C1C2C3CC4COC13C24,1.483,77.69,-0.2304,0.0952,0.3256,0.163276,26.356,-385.835649,-385.829703,-385.828759,-385.865522,9
37889,C1C2C3CC4OCC13C24,1.553,78.05,-0.2377,0.0993,0.337,0.163516,26.231,-385.837232,-385.831297,-385.830353,-385.8671,9
37890,C1C2C3OC4CCC13C24,1.4954,77.74,-0.2285,0.0987,0.3272,0.163279,26.44,-385.843436,-385.837445,-385.836501,-385.873364,9
37891,C1C2C3OC4COC13C24,1.4905,70.28,-0.2247,0.0846,0.3093,0.139051,25.003,-421.755561,-421.749847,-421.748903,-421.785275,9
37892,C1C2C3OC4OCC13C24,2.5007,70.21,-0.2408,0.0885,0.3293,0.139533,24.733,-421.764882,-421.759208,-421.758264,-421.794586,9
37893,C1CC23OC4C2CC1C34,2.2245,77.11,-0.2235,0.0726,0.2961,0.162819,26.862,-385.823448,-385.81736,-385.816416,-385.853459,9
37894,C1CC23OC4C2CN1C34,1.571,73.34,-0.2141,0.0622,0.2763,0.1511,26.052,-401.84854,-401.842615,-401.841671,-401.878398,9
37895,C1CC23OC4C2OC1C34,1.7183,69.82,-0.2335,0.0623,0.2959,0.138512,25.512,-421.743417,-421.737547,-421.736602,-421.773292,9
37896,C1N2C3CC4CCC13C24,1.9228,81.33,-0.2167,0.0855,0.3022,0.175685,27.162,-365.945256,-365.939119,-365.938175,-365.975295,9
37897,C1N2C3CC4COC13C24,1.149,74.04,-0.2353,0.0767,0.3119,0.151415,25.757,-401.861552,-401.855656,-401.854712,-401.891418,9
37898,C1N2C3CC4OCC13C24,1.2389,74.35,-0.2273,0.0836,0.3109,0.151616,25.658,-401.860624,-401.85475,-401.853806,-401.890466,9
37899,C1OC2CC3C4OC13C24,1.4865,70.19,-0.2354,0.063,0.2984,0.138684,25.385,-421.737229,-421.73139,-421.730445,-421.767062,9
37900,C1OC2OC3C4NC13C24,2.056,66.46,-0.2392,0.0607,0.3,0.127857,24.176,-437.78938,-437.783791,-437.782846,-437.819042,9
37901,C1OC2OC3C4OC13C24,0.7782,62.55,-0.2459,0.0469,0.2928,0.114595,23.863,-457.661005,-457.655439,-457.654495,-457.690662,9
37902,C1C2C3C1C1=CCN2C31,1.2091,79.34,-0.1977,-0.0348,0.1629,0.150777,25.642,-364.68951,-364.683783,-364.682839,-364.719056,9
37903,C1C2C3C4C(CC=C24)N13,0.6678,80.31,-0.2013,-0.0348,0.1664,0.150515,25.722,-364.688049,-364.682281,-364.681336,-364.717638,9
37904,C1C2C3CC=C4C1C2C34,0.8848,83.66,-0.2072,-0.0222,0.1851,0.162451,26.444,-348.659595,-348.653739,-348.652795,-348.689243,9
37905,C1C2C3CC=C4C1N2C34,1.8584,79.43,-0.2187,-0.0307,0.188,0.151159,25.489,-364.701512,-364.695753,-364.694809,-364.731139,9
37906,C1C=C2C3OC4C1C2C34,1.298,76.42,-0.212,-0.0358,0.1762,0.138278,25.092,-384.578459,-384.572762,-384.571817,-384.608062,9
37907,C1N=C2C3OC4C1N2C34,3.0304,68.12,-0.2334,-0.043,0.1905,0.115505,23.038,-416.687162,-416.681791,-416.680847,-416.716576,9
37908,C1C2C3CC=CC=C1C23,0.6507,86.18,-0.2116,-0.0154,0.1962,0.161917,28.858,-348.703106,-348.696368,-348.695424,-348.733648,9
37909,C1N2C3CC=CC=C1C23,1.4841,82.37,-0.22,-0.0254,0.1946,0.150038,28.154,-364.736441,-364.729774,-364.72883,-364.766955,9
37910,C1C2C3CC=CCC1C23,0.3537,86.63,-0.2281,0.0377,0.2658,0.186111,30.131,-349.932891,-349.925591,-349.924647,-349.964575,9
37911,C1C2C3CN=COC1C23,2.3831,74.99,-0.2318,0.0336,0.2654,0.150904,27.538,-401.92021,-401.913305,-401.91236,-401.952037,9
37912,C1C2C3OC=NCC1C23,2.4145,75.54,-0.2341,0.0339,0.2681,0.150835,27.554,-401.918435,-401.911626,-401.910682,-401.949558,9
37913,C1C2OC=NCC3C2N13,0.8736,71.17,-0.2396,0.023,0.2625,0.13937,26.64,-417.956795,-417.950143,-417.949199,-417.987843,9
37914,C1C=CCC2OC3C1C23,1.4486,78.78,-0.2313,0.0268,0.2581,0.161868,28.658,-385.852216,-385.84516,-385.844215,-385.884006,9
37915,C1N=COC2C3OC1C23,2.9585,68.77,-0.2322,0.0287,0.2609,0.126459,26.083,-437.834429,-437.827866,-437.826922,-437.865364,9
37916,C1C2C3CC=CCC2C13,0.0699,88.3,-0.2337,0.0391,0.2728,0.186519,29.32,-349.912865,-349.905896,-349.904952,-349.944069,9
37917,C1C2C3CN=COC2C13,2.2146,76.7,-0.2409,0.0331,0.274,0.151351,26.774,-401.902911,-401.896385,-401.895441,-401.933803,9
37918,C1C=CCC2C3OC2C13,1.9213,80.47,-0.2344,0.0299,0.2643,0.161985,28.273,-385.826009,-385.819163,-385.818219,-385.857165,9
37919,C1N=COC2C3NC2C13,1.604,73.02,-0.2372,0.0259,0.2631,0.139834,26.098,-417.934453,-417.928009,-417.927065,-417.965337,9
37920,C1N=COC2C3OC2C13,0.3194,69.1,-0.2473,0.0211,0.2684,0.126664,25.715,-437.812623,-437.806213,-437.805269,-437.843486,9
37921,C1C2C3C4C(CCN24)N13,0.7449,76.57,-0.1978,0.0774,0.2752,0.164264,25.595,-381.998186,-381.992433,-381.991488,-382.027864,9
37922,C1C2C3CCC4C1C2C34,0.0955,83.18,-0.2499,0.0819,0.3318,0.187605,27.401,-349.927192,-349.921103,-349.920159,-349.957165,9
37923,C1C2C3CCC4C1N2C34,1.8941,78.91,-0.2175,0.0744,0.2919,0.176189,26.479,-365.969237,-365.963241,-365.962297,-365.999201,9
37924,C1C2C3COC4C1C2C34,1.5578,76.1,-0.2353,0.0778,0.3131,0.163553,25.866,-385.850527,-385.844684,-385.84374,-385.880341,9
37925,C1C2C3COC4C1N2C34,1.2149,71.99,-0.2277,0.0614,0.289,0.152063,24.949,-401.891055,-401.885307,-401.884363,-401.920855,9
37926,C1C2C3OCC4C3C2N14,1.051,72.66,-0.2124,0.079,0.2914,0.151905,24.969,-401.882995,-401.877313,-401.876369,-401.912673,9
37927,C1CC2C3OC4C1C2C34,1.5579,75.97,-0.2361,0.0699,0.3061,0.163447,25.94,-385.85274,-385.846813,-385.845869,-385.882728,9
37928,C1CC2C3OC4C1N2C34,0.1278,72.26,-0.2123,0.0621,0.2743,0.151829,25.048,-401.890818,-401.884978,-401.884034,-401.920817,9
37929,C1OC2C3OC4C1C2C34,2.5409,68.88,-0.2306,0.0588,0.2893,0.139549,24.287,-421.771826,-421.766225,-421.765281,-421.80152,9
37930,C1C2C3CCC4C1C4C23,0.0674,83.15,-0.2338,0.0764,0.3102,0.188093,28.29,-349.955818,-349.949335,-349.948391,-349.986318,9
37931,C1C2C3COC4C1C4C23,1.4053,76.44,-0.231,0.0777,0.3087,0.163797,26.801,-385.874074,-385.867881,-385.866937,-385.904254,9
37932,C1C2C3OCC4C(C23)N14,0.7423,72.78,-0.2239,0.0738,0.2977,0.151791,26.033,-401.910308,-401.903973,-401.903028,-401.941631,9
37933,C1C2C3OCC4C1N4C23,0.4941,72.92,-0.2232,0.0839,0.3071,0.151975,25.909,-401.91179,-401.905748,-401.904803,-401.941838,9
37934,C1CC2C3OC4C1C4C23,1.3169,75.96,-0.2257,0.079,0.3046,0.16383,26.815,-385.873274,-385.867045,-385.866101,-385.903591,9
37935,C1OC2C3OC4C1C4C23,1.6802,68.84,-0.2159,0.0693,0.2853,0.139445,25.425,-421.785221,-421.779157,-421.778212,-421.81556,9
37936,C1C2C3CCC=CC1C23,0.3683,86.58,-0.2316,0.0238,0.2554,0.186656,29.936,-349.934832,-349.927785,-349.926841,-349.965843,9
37937,C1C2C3COC=NC1C23,2.2841,74.92,-0.2317,0.0188,0.2505,0.151503,27.272,-401.917617,-401.911005,-401.910061,-401.948356,9
37938,C1C2C3OCC=CC1C23,1.1931,79.72,-0.2381,0.0155,0.2536,0.162373,28.433,-385.855653,-385.848857,-385.847912,-385.886462,9
37939,C1C2N=COCC3C2N13,1.1011,71.01,-0.2288,0.0092,0.238,0.139681,26.5,-417.952501,-417.945954,-417.94501,-417.983284,9
37940,C1CC2C3OC(C=C1)C23,1.7696,79.16,-0.2267,0.0019,0.2285,0.162275,28.543,-385.85307,-385.846213,-385.845269,-385.884011,9
37941,C1OC2C3OC(C=C1)C23,2.5663,72.37,-0.2288,-0.0064,0.2224,0.137867,27.054,-421.767034,-421.760413,-421.759468,-421.797805,9
37942,C1C2C3CCC=CC2C13,0.3013,87.97,-0.2296,0.0175,0.2471,0.186732,29.384,-349.912166,-349.905244,-349.9043,-349.943146,9
37943,C1C2C3COC=NC2C13,2.2101,77.01,-0.2392,0.0168,0.256,0.151227,26.852,-401.898466,-401.891766,-401.890822,-401.929875,9
37944,C1C2C3OCC=CC2C13,1.169,80.67,-0.2381,0.0072,0.2453,0.162509,27.993,-385.832731,-385.826061,-385.825117,-385.86349,9
37945,C1CC2C3OC2C3C=C1,2.0922,79.92,-0.2332,0.0064,0.2396,0.162071,28.381,-385.824961,-385.818128,-385.817184,-385.855963,9
37946,C1OC2C3OC2C3C=C1,2.0621,72.75,-0.2413,-0.0052,0.2362,0.137829,26.939,-421.743854,-421.73727,-421.736326,-421.774655,9
37947,C1OC=NC2C3NC2C13,3.0226,73.36,-0.2437,0.0105,0.2542,0.139663,26.203,-417.930627,-417.923998,-417.923054,-417.962071,9
37948,C1OC=NC2C3OC2C13,2.3135,69.35,-0.2372,0.0062,0.2434,0.126497,25.832,-437.808919,-437.80229,-437.801346,-437.840557,9
37949,C1C2C3CCCC=C1C23,0.5416,87.41,-0.2164,0.0101,0.2265,0.185957,30.374,-349.912499,-349.905374,-349.90443,-349.943488,9
37950,C1C2C3COCC=C1C23,1.5139,80.24,-0.2316,-0.0086,0.223,0.161901,28.831,-385.823885,-385.816966,-385.816022,-385.85481,9
37951,C1C2C3OCCC=C1C23,0.975,80.76,-0.2194,0.0048,0.2242,0.161667,28.827,-385.829476,-385.8226,-385.821656,-385.860287,9
37952,C1CN=C2NC3C(O1)C23,3.4568,72.75,-0.2263,-0.0138,0.2125,0.137933,27.56,-417.915431,-417.908806,-417.907862,-417.946012,9
37953,C1CN=C2OC3C(C1)C23,3.5955,74.56,-0.234,-0.0062,0.2278,0.150496,27.784,-401.89139,-401.884741,-401.883797,-401.922037,9
37954,C1CN=C2OC3C(N1)C23,2.8412,71.0,-0.2292,-0.0107,0.2185,0.138829,27.478,-417.92975,-417.923126,-417.922182,-417.960349,9
37955,C1CN=C2OC3C(O1)C23,3.9397,68.17,-0.237,-0.0104,0.2266,0.125972,26.301,-437.802904,-437.796492,-437.795548,-437.833388,9
37956,C1N2C3CCCC=C1C23,1.8339,83.5,-0.2234,-0.001,0.2224,0.174214,29.587,-365.94612,-365.939108,-365.938163,-365.977024,9
37957,C1N2C3COCC=C1C23,1.0358,76.47,-0.2369,-0.0194,0.2174,0.150161,28.049,-401.856324,-401.849525,-401.848581,-401.887132,9
37958,C1C2C3C1COCCN23,0.8816,78.16,-0.2219,0.0846,0.3065,0.17403,29.128,-403.099409,-403.092407,-403.091462,-403.130447,9
37959,C1C2C3C1OCCCN23,0.9659,77.58,-0.2229,0.0849,0.3078,0.174259,29.15,-403.100132,-403.093209,-403.092265,-403.131016,9
37960,C1C2C3CCCCC1C23,0.1455,87.71,-0.2435,0.0799,0.3234,0.210287,31.48,-351.142961,-351.135589,-351.134645,-351.174235,9
37961,C1C2C3CCCOC1C23,1.3176,80.63,-0.2389,0.0792,0.3181,0.186425,29.938,-387.064371,-387.057316,-387.056372,-387.095363,9
37962,C1C2C3CCOCC1C23,1.3127,81.13,-0.2339,0.0818,0.3157,0.186213,29.905,-387.063134,-387.056002,-387.055057,-387.094284,9
37963,C1C2C3CCOCC1N23,0.8995,77.55,-0.2246,0.0821,0.3067,0.174549,29.097,-403.102094,-403.095067,-403.094122,-403.13319,9
37964,C1C2C3COCCC1C23,1.3158,80.87,-0.2355,0.0784,0.3139,0.186485,29.771,-387.060154,-387.053105,-387.052161,-387.091188,9
37965,C1C2C3COCCC1N23,2.1937,77.35,-0.2272,0.0749,0.302,0.174665,29.018,-403.098079,-403.091099,-403.090155,-403.129115,9
37966,C1C2C3COCOC1C23,2.0725,73.37,-0.2465,0.076,0.3226,0.162943,28.044,-422.988078,-422.981396,-422.980452,-423.018807,9
37967,C1C2C3OCCCC1C23,1.3204,81.1,-0.2331,0.0831,0.3162,0.186108,29.991,-387.065741,-387.058617,-387.057673,-387.096825,9
37968,C1C2C3OCCOC1C23,0.7109,73.97,-0.2371,0.0849,0.322,0.162264,28.426,-422.985879,-422.979079,-422.978134,-423.016682,9
37969,C1C2C3OCOCC1C23,2.1762,73.89,-0.2413,0.0839,0.3252,0.162562,28.13,-422.992027,-422.985248,-422.984304,-423.022896,9
37970,C1C2CCOCC3C2N13,1.4302,77.01,-0.2281,0.0747,0.3028,0.17491,28.897,-403.09706,-403.090157,-403.089212,-403.127978,9
37971,C1C2OCCCC3C2N13,1.5298,76.79,-0.2326,0.0724,0.3049,0.174859,29.042,-403.100777,-403.093866,-403.092921,-403.131671,9
37972,C1C2OCOCC3C2N13,0.8477,69.58,-0.241,0.0654,0.3065,0.151234,27.217,-439.023324,-439.01677,-439.015826,-439.053956,9
37973,C1CC2C3OC(CO1)C23,2.5267,74.16,-0.2322,0.0834,0.3156,0.161791,28.471,-422.980332,-422.97336,-422.972416,-423.011491,9
37974,C1CC2OC3C(CO1)C23,1.2121,73.87,-0.2296,0.0778,0.3075,0.162125,28.354,-422.981856,-422.974939,-422.973995,-423.012978,9
37975,C1CCC2OC3C(C1)C23,1.4945,80.69,-0.2288,0.0824,0.3112,0.185937,30.072,-387.064481,-387.057234,-387.05629,-387.095852,9
37976,C1COC2C3OC(C1)C23,2.2839,74.04,-0.2258,0.0813,0.307,0.161709,28.564,-422.982228,-422.975273,-422.974328,-423.01332,9
37977,C1OCC2OC3C(O1)C23,3.2349,66.97,-0.2351,0.075,0.3101,0.138107,26.657,-458.904297,-458.897716,-458.896771,-458.935109,9
37978,C1C2C3CCCCC2C13,0.2155,89.41,-0.2809,0.0859,0.3668,0.210615,30.708,-351.119491,-351.112289,-351.111345,-351.150765,9
37979,C1C2C3CCCOC2C13,1.2788,82.33,-0.2381,0.0897,0.3278,0.186514,29.335,-387.042821,-387.035868,-387.034924,-387.073898,9
37980,C1C2C3CCOCC2C13,1.1401,82.6,-0.2431,0.0908,0.3338,0.186547,29.111,-387.039533,-387.032601,-387.031657,-387.070613,9
37981,C1C2C3COCOC2C13,1.9759,74.99,-0.2514,0.0921,0.3435,0.162911,27.472,-422.969549,-422.962948,-422.962004,-423.000364,9
37982,C1C2C3OCCCN2C13,0.5537,79.36,-0.2053,0.0887,0.2941,0.173878,29.057,-403.068292,-403.061357,-403.060413,-403.099334,9
37983,C1C2C3OCCOC2C13,0.292,75.17,-0.2425,0.1031,0.3456,0.162456,27.906,-422.965183,-422.958496,-422.957551,-422.996056,9
37984,C1CC2C3OC2C3CO1,1.4997,74.81,-0.2347,0.0724,0.3072,0.161861,28.141,-422.95191,-422.945071,-422.944126,-422.982992,9
37985,C1CCC2C3OC2C3C1,2.2121,81.51,-0.2317,0.0705,0.3022,0.185937,29.737,-387.033008,-387.025892,-387.024947,-387.064301,9
37986,C1COC2C3NC2C3O1,1.2923,71.62,-0.2453,0.0777,0.323,0.150848,27.228,-438.998505,-438.99189,-438.990946,-439.029382,9
37987,C1COC2C3OC2C3C1,2.4642,74.57,-0.2415,0.0669,0.3085,0.161808,28.305,-422.955024,-422.948163,-422.947219,-422.986116,9
37988,C1COC2C3OC2C3O1,1.7494,67.56,-0.2522,0.0595,0.3118,0.137733,26.81,-458.875737,-458.869156,-458.868211,-458.90661,9
37989,C1OCC2C3OC2C3O1,1.7687,67.39,-0.249,0.0654,0.3144,0.138157,26.458,-458.880302,-458.873793,-458.872849,-458.911134,9
37990,C1C2C=C3C=C1C1C2C31,0.9579,92.08,-0.184,-0.0393,0.1447,0.137492,27.85,-347.495297,-347.488724,-347.48778,-347.525838,9
37991,C1C2C=C3C=C1C1C3N21,1.2777,115.93,-0.1658,-0.1282,0.0376,0.12376,28.254,-363.542367,-363.535298,-363.534354,-363.573662,9
37992,C1C2N=C3C=C1C1C2N31,2.4362,82.67,-0.1954,-0.0505,0.1449,0.114424,25.684,-379.596168,-379.589952,-379.589008,-379.626484,9
37993,C1C2C=C3C=CCC3C12,0.3958,88.49,-0.1999,-0.0107,0.1892,0.16282,28.261,-348.761928,-348.755276,-348.754332,-348.792642,9
37994,C1C=CC2=CC3NC3C12,1.1778,84.84,-0.2053,-0.0137,0.1917,0.151418,27.428,-364.800827,-364.794302,-364.793357,-364.831484,9
37995,C1C=CC2=CC3OC3C12,1.7483,80.58,-0.2146,-0.0247,0.1899,0.13863,26.689,-384.684777,-384.678333,-384.677388,-384.715428,9
37996,C1C2C3C4NC4C=C1C23,1.4854,81.91,-0.2244,-0.0083,0.2161,0.150826,27.13,-364.703921,-364.697652,-364.696707,-364.734134,9
37997,C1C2C3C4OC4C=C1C23,1.9016,77.48,-0.2326,-0.019,0.2136,0.138111,26.404,-384.58722,-384.58103,-384.580086,-384.617411,9
37998,C1C2C=C3CC4C(C12)C34,0.7381,85.33,-0.2203,-0.0056,0.2148,0.162135,27.982,-348.663606,-348.657204,-348.656259,-348.69388,9
37999,C1C2C=C3CN4C(C12)C34,1.3413,81.87,-0.2217,-0.0135,0.2082,0.150182,27.398,-364.695379,-364.689003,-364.688059,-364.725673,9
38000,C1C2N=C3OC4C(C12)C34,3.5415,72.58,-0.2191,-0.0332,0.1859,0.125398,26.141,-400.627906,-400.62176,-400.620816,-400.658056,9
38001,C1N2C3C4NC4C=C1C23,2.2052,78.47,-0.2246,-0.0167,0.2079,0.138869,26.523,-380.735072,-380.728841,-380.727896,-380.765287,9
38002,C1N2C3C4OC4C=C1C23,1.7313,74.21,-0.237,-0.0277,0.2093,0.126106,25.8,-400.61761,-400.611459,-400.610515,-400.647804,9
38003,C1C2C3OC4C=C1C2C34,1.5474,76.35,-0.2154,-0.0209,0.1945,0.138894,24.896,-384.59083,-384.585215,-384.584271,-384.620362,9
38004,C1C2C=C3CC4C1C2C34,1.034,84.03,-0.2044,-0.0055,0.1988,0.162766,26.391,-348.667625,-348.661771,-348.660827,-348.697291,9
38005,C1C2C=C3CC4C1N2C34,1.8733,79.73,-0.2141,-0.0175,0.1966,0.151346,25.434,-364.70746,-364.701728,-364.700784,-364.737072,9
38006,C1C2C=C3CC4C3C2N14,0.5636,80.67,-0.1963,-0.0165,0.1798,0.150924,25.53,-364.699039,-364.693321,-364.692377,-364.728595,9
38007,C1C2C=C3CN4C1C2C34,1.1201,80.13,-0.1948,-0.0144,0.1803,0.151115,25.675,-364.697118,-364.691354,-364.69041,-364.726716,9
38008,C1C2N=C3OC4C1C2C34,3.5338,70.97,-0.2222,-0.0332,0.189,0.126638,24.345,-400.639533,-400.633999,-400.633055,-400.669023,9
38009,C1C2C3C4OC3C2C1=C4,2.5712,76.55,-0.206,-0.0343,0.1717,0.138323,25.111,-384.564706,-384.559111,-384.558167,-384.594174,9
38010,C1C2C=C3CC4C2C1C34,1.2395,84.4,-0.1977,-0.0192,0.1785,0.162435,26.662,-348.643662,-348.637799,-348.636854,-348.673282,9
38011,C1C2C=C3CC4C2N1C34,1.3744,80.51,-0.2055,-0.0268,0.1786,0.150885,25.734,-364.679226,-364.673493,-364.672548,-364.708769,9
38012,C1C2C=C3CC4C3C1N24,0.6395,81.22,-0.2084,-0.0334,0.175,0.150652,25.966,-364.677402,-364.671616,-364.670672,-364.706975,9
38013,C1C2C=C3CN4C2C1C34,0.943,80.86,-0.1986,-0.0187,0.18,0.151007,25.963,-364.683014,-364.677214,-364.67627,-364.712598,9
38014,C1C2N=C3NC4C2N1C34,2.1982,72.51,-0.2063,-0.0542,0.152,0.127001,24.537,-396.761668,-396.7561,-396.755156,-396.791122,9
38015,C1C2N=C3OC4C2C1C34,3.7367,71.16,-0.2089,-0.0532,0.1556,0.125695,25.106,-400.607597,-400.601866,-400.600922,-400.637193,9
38016,C1C2N=C3OC4C2N1C34,2.324,67.83,-0.211,-0.0644,0.1466,0.114037,24.193,-416.640831,-416.635233,-416.634289,-416.670343,9
38017,C1N2C3C4OC3C2C1=C4,1.8003,73.3,-0.2091,-0.034,0.1751,0.126755,24.446,-400.602695,-400.597164,-400.59622,-400.632122,9
38018,C1C2C=C3CC=CC3C12,0.2016,85.38,-0.2179,0.022,0.2399,0.162577,28.312,-348.755056,-348.748371,-348.747426,-348.785813,9
38019,C1C2C=C3CC=CC3N12,1.6716,81.78,-0.2189,0.0119,0.2308,0.150708,27.447,-364.79043,-364.783881,-364.782937,-364.821064,9
38020,C1C2N=C3CN=CN3C12,2.7077,75.25,-0.214,-0.0107,0.2033,0.12779,25.78,-396.932286,-396.925843,-396.924899,-396.963179,9
38021,C1C2N=C3NC=NC3C12,1.0729,72.75,-0.2263,-0.0101,0.2162,0.128583,25.67,-396.926344,-396.920135,-396.919191,-396.956727,9
38022,C1C=CC2C3NC3C=C12,1.2274,81.89,-0.2233,0.0158,0.2391,0.151079,27.539,-364.792825,-364.78625,-364.785306,-364.823542,9
38023,C1C=CC2C3OC3C=C12,1.8412,77.69,-0.2371,0.002,0.2392,0.138322,26.776,-384.676927,-384.670444,-384.6695,-384.707623,9
38024,C1C2C=C3CCC=C3C12,0.1021,90.69,-0.1953,-0.0063,0.1889,0.162577,28.685,-348.769752,-348.762823,-348.761879,-348.800944,9
38025,C1C2C=C3CCN=C3N12,3.4369,81.49,-0.2216,-0.0313,0.1903,0.139404,26.7,-380.863879,-380.85725,-380.856306,-380.894858,9
38026,C1C2N=C3OCC=C3C12,3.6688,77.97,-0.2271,-0.0271,0.2,0.127586,25.814,-400.754009,-400.747717,-400.746772,-400.784494,9
38027,C1CC2=CC3NC3C2=C1,1.3571,86.81,-0.2036,-0.0128,0.1908,0.151104,27.885,-364.805723,-364.798921,-364.797977,-364.836856,9
38028,C1CC2=CC3OC3C2=C1,2.2729,82.15,-0.2158,-0.0256,0.1902,0.138349,27.136,-384.688856,-384.682152,-384.681208,-384.719954,9
38029,C1C2C=C3CCCC3C12,0.3291,87.42,-0.2153,0.0215,0.2368,0.18632,30.019,-349.96588,-349.958675,-349.95773,-349.997375,9
38030,C1C2C=C3CCOC3C12,1.2252,80.44,-0.2268,0.0106,0.2374,0.162382,28.371,-385.882939,-385.875907,-385.874962,-385.914496,9
38031,C1C2C=C3COCC3C12,1.6051,80.06,-0.2261,0.0093,0.2354,0.162508,28.31,-385.880529,-385.873594,-385.87265,-385.911787,9
38032,C1C2C=C3COCC3N12,1.7029,76.47,-0.2265,-0.001,0.2255,0.150618,27.458,-401.913806,-401.907005,-401.906061,-401.944956,9
38033,C1C2N=C3OCCC3C12,3.7244,75.5,-0.2287,0.0214,0.2501,0.151433,27.201,-401.953024,-401.946426,-401.945482,-401.983848,9
38034,C1C2N=C3OCCN3C12,4.1723,72.34,-0.2102,0.0491,0.2593,0.139812,26.388,-418.004244,-417.997673,-417.996729,-418.035135,9
38035,C1C2N=C3OCOC3C12,2.3887,68.42,-0.2411,0.004,0.2452,0.127304,25.629,-437.869037,-437.862666,-437.861722,-437.899737,9
38036,C1CC2=CC3NC3C2O1,1.7452,76.8,-0.2283,0.0019,0.2302,0.151008,27.525,-401.919153,-401.912323,-401.911379,-401.950434,9
38037,C1CC2=CC3OC3C2O1,2.438,72.66,-0.2433,-0.0118,0.2316,0.138172,26.801,-421.801899,-421.795139,-421.794195,-421.833205,9
38038,C1CC2C3NC3C=C2C1,1.1622,83.93,-0.2223,0.0154,0.2376,0.175015,29.154,-366.005302,-365.998229,-365.997285,-366.036751,9
38039,C1CC2C3OC3C=C2C1,1.8723,79.71,-0.2348,0.0021,0.2369,0.162242,28.408,-385.889427,-385.882443,-385.881499,-385.920853,9
38040,C1OCC2=CC3NC3C12,2.5813,76.55,-0.2294,0.0027,0.2321,0.151145,27.478,-401.919344,-401.912545,-401.911601,-401.95053,9
38041,C1OCC2=CC3OC3C12,1.9668,72.42,-0.2429,-0.011,0.2319,0.138342,26.732,-421.802766,-421.796054,-421.79511,-421.833936,9
38042,C1C2C=CC11C=CCC21,0.2695,83.91,-0.2179,0.0118,0.2296,0.162517,28.035,-348.714249,-348.707943,-348.706999,-348.744331,9
38043,C1C2C=CC11C=CCN21,1.1804,80.41,-0.2021,0.0056,0.2077,0.149969,27.571,-364.745409,-364.739159,-364.738215,-364.775431,9
38044,C1C2C=CC11N=COC21,1.4882,71.41,-0.2329,-0.0025,0.2304,0.127364,25.232,-400.702552,-400.69672,-400.695776,-400.732323,9
38045,C1C=CC23OC(C=C2)C13,2.1769,76.45,-0.2319,-0.001,0.2309,0.137848,26.913,-384.606134,-384.599962,-384.599018,-384.63616,9
38046,C1C2C=CC11CC=CC21,0.3188,83.97,-0.2182,0.0144,0.2326,0.162407,27.976,-348.717689,-348.71139,-348.710446,-348.747755,9
38047,C1C2C=CC11OC=NC21,1.4406,71.24,-0.2308,-0.0022,0.2286,0.127328,25.232,-400.700616,-400.694793,-400.693849,-400.730374,9
38048,C1C=CC2C3OC12C=C3,1.9643,76.28,-0.2301,0.0011,0.2312,0.137588,26.966,-384.606052,-384.59986,-384.598916,-384.636085,9
38049,C1C2C=CC11CCCC21,0.342,85.5,-0.2186,0.0174,0.2359,0.186362,29.641,-349.925704,-349.918868,-349.917924,-349.956518,9
38050,C1C2C=CC11CCOC21,1.425,78.65,-0.225,0.0104,0.2354,0.162217,28.061,-385.84904,-385.842362,-385.841418,-385.879988,9
38051,C1C2C=CC11COCC21,1.51,78.43,-0.2293,0.0063,0.2356,0.162407,27.973,-385.842056,-385.835432,-385.834488,-385.872832,9
38052,C1C2C=CC11OCCC21,1.4274,78.4,-0.2217,0.0116,0.2333,0.162097,28.187,-385.845732,-385.839066,-385.838122,-385.876843,9
38053,C1C2C=CC11OCOC21,0.7888,71.16,-0.2327,0.0016,0.2343,0.137961,26.594,-421.769162,-421.762669,-421.761725,-421.800413,9
38054,C1CC23NC(C=C2)C3O1,1.1857,75.28,-0.2269,0.0019,0.2287,0.150282,27.599,-401.85738,-401.85082,-401.849876,-401.888029,9
38055,C1CC23OC(C=C2)C3O1,1.269,71.14,-0.2407,-0.0099,0.2309,0.137408,27.087,-421.735944,-421.729436,-421.728492,-421.766588,9
38056,C1CC2C3OC2(C1)C=C3,1.9907,78.02,-0.2312,-0.0035,0.2277,0.161647,28.602,-385.824072,-385.817334,-385.81639,-385.854956,9
38057,C1OCC23OC(C=C2)C13,1.5242,71.11,-0.2437,-0.0118,0.232,0.137776,26.906,-421.734995,-421.728555,-421.72761,-421.765556,9
38058,C1C2C=CC1C=CC=C2,0.194,86.44,-0.2124,-0.0235,0.1889,0.163664,28.396,-348.775366,-348.7687,-348.767755,-348.805903,9
38059,O1C2C=CC1C=CC=C2,1.5225,79.58,-0.2222,-0.0324,0.1898,0.138997,27.09,-384.696716,-384.690265,-384.689321,-384.727119,9
38060,C1C2C=CC3(CCC3)C12,0.19,87.75,-0.2226,0.0193,0.2419,0.184761,31.123,-349.94187,-349.934351,-349.933407,-349.973636,9
38061,C1C2C=CC3(CCO3)C12,1.6037,80.63,-0.2269,0.0056,0.2325,0.160818,29.521,-385.866711,-385.859297,-385.858353,-385.898889,9
38062,C1C2C=CC3(COC3)C12,1.9823,79.97,-0.2336,0.0092,0.2428,0.160995,29.267,-385.860639,-385.853241,-385.852296,-385.892938,9
38063,C1C2C=CC3(COC3)N12,2.6843,76.6,-0.2276,-0.0001,0.2275,0.149065,28.449,-401.899455,-401.892223,-401.891279,-401.931457,9
38064,C1C2N1C=NC21COC1,2.2911,72.13,-0.2492,-0.0108,0.2384,0.13786,27.293,-417.959682,-417.952597,-417.951652,-417.991616,9
38065,C1CC2(C1)C=CC1NC21,1.4246,84.21,-0.229,0.0122,0.2412,0.173397,30.294,-365.980389,-365.973,-365.972056,-366.012078,9
38066,C1CC2(C1)C=CC1OC21,1.8113,79.96,-0.2422,-0.0015,0.2407,0.160633,29.564,-385.863947,-385.856629,-385.855684,-385.895648,9
38067,C1CC2(O1)C=CC1NC21,1.0273,77.0,-0.2362,-0.0008,0.2354,0.149416,28.71,-401.905906,-401.898656,-401.897712,-401.937808,9
38068,C1CC2(O1)C=CC1OC21,0.7619,72.67,-0.2411,-0.0149,0.2262,0.136659,27.986,-421.787707,-421.780534,-421.77959,-421.819598,9
38069,C1OCC11C=CC2NC12,2.4312,76.44,-0.2384,0.0015,0.2399,0.14962,28.455,-401.898875,-401.891638,-401.890694,-401.930875,9
38070,C1OCC11C=CC2OC12,2.2766,72.26,-0.2506,-0.0127,0.2379,0.136839,27.726,-421.781367,-421.774205,-421.773261,-421.813358,9
38071,C1C2C=CC3=CCCC123,0.3227,89.86,-0.2039,-0.0177,0.1862,0.162457,28.759,-348.766031,-348.759215,-348.758271,-348.796851,9
38072,C1C2C=CC3=CCOC123,1.16,82.73,-0.2123,-0.028,0.1843,0.137968,27.428,-384.678889,-384.672263,-384.671319,-384.709619,9
38073,C1CC23NC2C=CC3=C1,1.4826,85.77,-0.2189,-0.0309,0.188,0.151288,27.849,-364.809374,-364.802685,-364.801741,-364.840178,9
38074,C1CC23OC2C=CC3=C1,1.9705,81.76,-0.2252,-0.0352,0.19,0.138192,27.338,-384.688978,-384.682317,-384.681373,-384.719834,9
38075,C1C2C=CC3C1C=CC23,0.3084,82.36,-0.2239,0.0063,0.2302,0.16425,26.684,-348.759859,-348.753995,-348.75305,-348.789506,9
38076,O1C2C=CC3C1C=CC23,1.2434,75.37,-0.2339,-0.0052,0.2288,0.139784,25.459,-384.68073,-384.675038,-384.674094,-384.710275,9
38077,C1C2C3OC4C=CC2C134,1.6591,82.44,-0.2103,-0.0329,0.1774,0.137962,28.202,-384.667718,-384.660603,-384.659659,-384.699269,9
38078,C1C2C=CC3C4CC23C14,0.5027,88.94,-0.2098,-0.0312,0.1786,0.161866,29.973,-348.745579,-348.738314,-348.73737,-348.776888,9
38079,C1C2C=CC3C4CC23N14,2.0248,86.06,-0.2186,-0.0316,0.187,0.150313,28.687,-364.806244,-364.798968,-364.798024,-364.838157,9
38080,C1C2C=CC3C4OC23C14,2.712,78.61,-0.2092,-0.0475,0.1617,0.138274,28.209,-384.701605,-384.69455,-384.693605,-384.73294,9
38081,C1C2C=CC3N4CC23C14,2.1868,84.96,-0.2311,-0.0516,0.1795,0.150113,28.992,-364.79469,-364.787559,-364.786615,-364.825922,9
38082,N1C2C=CC3C4NC23C14,1.6579,84.66,-0.1844,-0.015,0.1694,0.139307,28.734,-380.797521,-380.790231,-380.789287,-380.829378,9
38083,N1C2C=CC3C4OC23C14,1.0033,80.28,-0.1933,-0.0208,0.1725,0.126957,27.388,-400.71337,-400.706524,-400.70558,-400.744561,9
38084,O1C2C=CC3C4OC23C14,1.776,71.62,-0.2243,-0.0694,0.1548,0.1139,26.752,-420.618369,-420.611572,-420.610628,-420.649499,9
38085,C1C2C=CC3C=CC1C23,0.136,83.04,-0.2253,0.0072,0.2324,0.163633,27.056,-348.765126,-348.758876,-348.757932,-348.795376,9
38086,C1C2C=CC3C=CC1N23,1.3968,79.65,-0.2076,0.0009,0.2085,0.151798,26.259,-364.805594,-364.799452,-364.798508,-364.835765,9
38087,C1C2N=CN3C=NC1C23,0.9844,70.66,-0.2352,-0.0179,0.2173,0.129102,24.15,-396.924745,-396.918927,-396.917983,-396.954741,9
38088,O1C2C=CC3C=CC1C23,1.8967,75.2,-0.2389,-0.0144,0.2245,0.139703,25.485,-384.686581,-384.680596,-384.679652,-384.71664,9
38089,C1C2C=CC3C=CC2C13,0.0741,82.96,-0.2223,0.0064,0.2286,0.163764,27.072,-348.746521,-348.740494,-348.73955,-348.776305,9
38090,C1C2C=CC3C=CC2N13,1.3804,79.28,-0.2037,-0.0014,0.2024,0.15184,26.318,-364.776869,-364.770959,-364.770015,-364.806569,9
38091,O1C2C=CC3C=CC2C13,1.7695,75.18,-0.2281,-0.0077,0.2204,0.139553,25.684,-384.666401,-384.660574,-384.65963,-384.696098,9
38092,C1C2C=CC3C=CCC123,0.2284,84.39,-0.2238,0.0163,0.24,0.162271,28.568,-348.763128,-348.756407,-348.755463,-348.793831,9
38093,C1C2C=CC3N=COC123,1.7049,72.55,-0.2319,0.0003,0.2322,0.127168,25.879,-400.749807,-400.743552,-400.742608,-400.780173,9
38094,C1C2N=CN3C=NCC123,0.9221,73.88,-0.2305,-0.0063,0.2243,0.128042,25.612,-396.93081,-396.924493,-396.923548,-396.961359,9
38095,C1C=CC2C=CC3NC123,1.4705,80.45,-0.2275,0.0036,0.2311,0.151052,27.676,-364.805249,-364.798689,-364.797744,-364.835843,9
38096,C1C=CC2C=CC3OC123,1.844,76.53,-0.2437,-0.0024,0.2413,0.138057,27.115,-384.685416,-384.678921,-384.677977,-384.715987,9
38097,C1N2C=NC3C=CCC123,2.0076,76.32,-0.2431,-0.0011,0.242,0.139293,26.551,-380.864407,-380.857997,-380.857053,-380.894907,9
38098,C1C2C=CC3CC(C3)C12,0.3917,86.85,-0.2229,0.0213,0.2442,0.186752,29.941,-349.939378,-349.932442,-349.931498,-349.970156,9
38099,C1C2C=CC3CC(O3)C12,1.6029,79.73,-0.2313,0.005,0.2363,0.162757,28.349,-385.868618,-385.86194,-385.860996,-385.899229,9
38100,C1C2CC1C1NC1C=C2,1.3367,83.24,-0.2306,0.0119,0.2426,0.175399,29.084,-365.981363,-365.974553,-365.973608,-366.01208,9
38101,C1C2CC1C1OC1C=C2,1.8932,78.99,-0.2406,-0.003,0.2376,0.162671,28.342,-385.864829,-385.858098,-385.857154,-385.895534,9
38102,C1C2OC1C1NC1C=C2,1.3076,75.63,-0.2362,-0.0034,0.2327,0.151362,27.558,-401.903875,-401.89731,-401.896366,-401.934449,9
38103,C1C2OC1C1OC1C=C2,0.6828,71.46,-0.2468,-0.0189,0.2279,0.138588,26.829,-421.785776,-421.77929,-421.778346,-421.816333,9
38104,C1C2C=CC11NC1C=C2,1.6195,80.35,-0.2072,0.005,0.2123,0.151236,27.646,-364.757139,-364.750835,-364.749891,-364.787197,9
38105,C1C2C=CC11OC1C=C2,2.271,75.78,-0.2249,-0.0078,0.2171,0.138384,26.982,-384.634959,-384.628756,-384.627812,-384.664965,9
38106,C1C2C=CC3CC12C=C3,0.147,84.27,-0.2065,0.014,0.2206,0.162817,28.368,-348.723041,-348.71661,-348.715666,-348.753179,9
38107,C1C2C=CC3OC12C=C3,1.5417,77.03,-0.2082,0.0042,0.2124,0.138076,27.245,-384.645762,-384.639486,-384.638542,-384.675815,9
38108,C1C2C=CC3CC=C1C23,0.4134,84.94,-0.2203,0.014,0.2343,0.163008,27.414,-348.745384,-348.739074,-348.738129,-348.775561,9
38109,C1N=C2NC3C=CC1C23,3.2196,76.26,-0.2334,-0.0082,0.2252,0.139779,25.992,-380.835749,-380.829688,-380.828744,-380.865758,9
38110,C1N=C2OC3C=CC1C23,3.7357,71.5,-0.2412,-0.0186,0.2225,0.127724,24.919,-400.722085,-400.716208,-400.715264,-400.751978,9
38111,C1C2C=CC3CC=CC123,0.0478,85.8,-0.2116,0.0142,0.2258,0.162373,28.641,-348.7641,-348.757344,-348.7564,-348.794873,9
38112,C1C2C=CC3OC=NC123,1.5948,73.29,-0.226,-0.0072,0.2188,0.127322,25.825,-400.754478,-400.748233,-400.747289,-400.784841,9
38113,C1C=CC23NC2C=CC13,1.6776,81.51,-0.2182,0.0019,0.2201,0.151137,27.731,-364.806168,-364.799578,-364.798634,-364.836819,9
38114,C1C=CC23OC2C=CC13,2.0611,77.55,-0.2282,-0.0051,0.2231,0.138188,27.13,-384.686525,-384.68002,-384.679075,-384.717131,9
38115,C1N2C=NC3CC=CC123,1.7993,77.35,-0.2387,-0.0043,0.2343,0.139277,26.655,-380.864055,-380.857595,-380.856651,-380.894644,9
38116,C1C2C=CC3CC12CO3,1.6233,79.31,-0.2334,0.0041,0.2375,0.162881,28.14,-385.861199,-385.854695,-385.853751,-385.891538,9
38117,C1C2C=CC3CCC12C3,0.2687,86.56,-0.2257,0.0181,0.2438,0.186972,29.667,-349.946557,-349.939798,-349.938854,-349.977071,9
38118,C1C2C=CC3CCC12O3,1.4103,79.26,-0.2178,0.0099,0.2278,0.162501,28.433,-385.872682,-385.866074,-385.86513,-385.90316,9
38119,C1C2C=CC3COC12C3,1.3024,79.25,-0.2234,0.009,0.2324,0.162604,28.343,-385.859819,-385.853271,-385.852326,-385.890197,9
38120,C1C2C=CC3OCC12O3,1.5814,71.85,-0.2296,-0.0036,0.2261,0.138443,26.839,-421.790381,-421.784054,-421.783109,-421.820637,9
38121,C1CC23CC1C=CC2N3,1.8489,82.36,-0.2259,0.0043,0.2302,0.175542,28.909,-365.982944,-365.976319,-365.975375,-366.013371,9
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38123,C1OC2CC11NC1C=C2,1.9672,75.27,-0.2359,-0.0099,0.2261,0.151465,27.378,-401.89532,-401.888964,-401.88802,-401.925548,9
38124,C1OC2CC11OC1C=C2,1.2172,71.27,-0.2515,-0.0183,0.2332,0.138546,26.751,-421.772991,-421.766723,-421.765779,-421.803175,9
38125,C1C2C=CC3CCC2C13,0.209,85.04,-0.2283,0.02,0.2482,0.187801,28.422,-349.96244,-349.956073,-349.955128,-349.992585,9
38126,C1C2C=CC3COC2C13,1.3921,77.9,-0.2245,0.0158,0.2403,0.163734,26.877,-385.884005,-385.877873,-385.876929,-385.914017,9
38127,C1C2C=CC3OCC2C13,1.5998,77.6,-0.2358,0.007,0.2429,0.163948,26.825,-385.882447,-385.876336,-385.875391,-385.912442,9
38128,C1CC2C=CC3OC2C13,1.846,77.13,-0.2308,0.0037,0.2344,0.163597,27.054,-385.882224,-385.876048,-385.875104,-385.912293,9
38129,C1OC2C3OC2C1C=C3,1.2024,70.23,-0.2389,-0.0015,0.2374,0.139446,25.511,-421.802216,-421.796271,-421.795327,-421.83216,9
38130,C1OC2C=CC3OC2C13,1.302,69.84,-0.2315,-0.0085,0.223,0.13974,25.444,-421.800218,-421.794306,-421.793362,-421.830124,9
38131,C1C2C3OCC3N=CN12,1.2331,72.78,-0.2417,0.0045,0.2462,0.139233,26.429,-417.963863,-417.957232,-417.956288,-417.994894,9
38132,C1C2C=CC3CCC3C12,0.3371,86.62,-0.221,0.0247,0.2457,0.186263,30.203,-349.946231,-349.939018,-349.938074,-349.977634,9
38133,C1C2C=CC3COC3C12,1.4806,79.87,-0.2304,0.0177,0.2481,0.162477,28.392,-385.870584,-385.863578,-385.862633,-385.902152,9
38134,C1C2C=CC3OCC3C12,2.0258,79.34,-0.2341,0.0048,0.2389,0.162521,28.403,-385.86827,-385.861331,-385.860386,-385.899558,9
38135,C1C2C=CC3OCC3N12,0.9891,76.31,-0.2261,-0.0057,0.2205,0.150652,27.511,-401.902848,-401.896122,-401.895178,-401.933787,9
38136,C1CC2C3NC3C=CC12,1.3983,83.31,-0.2257,0.0154,0.2411,0.17495,29.329,-365.989214,-365.982167,-365.981223,-366.020453,9
38137,C1CC2C3OC3C=CC12,1.7059,79.33,-0.237,0.0002,0.2372,0.162191,28.569,-385.874076,-385.867141,-385.866197,-385.905207,9
38138,C1OC2C3NC3C=CC12,2.2207,75.91,-0.2319,0.0058,0.2377,0.151163,27.561,-401.9091,-401.902333,-401.901389,-401.940167,9
38139,C1OC2C3OC3C=CC12,2.8484,71.95,-0.2439,-0.0103,0.2336,0.138367,26.804,-421.792361,-421.78567,-421.784726,-421.823431,9
38140,C1OC2C=CC3NC3C12,3.2171,75.79,-0.2367,0.0022,0.2389,0.151158,27.569,-401.907933,-401.901066,-401.900122,-401.939464,9
38141,C1OC2C=CC3OC3C12,2.6212,71.75,-0.2458,-0.0138,0.232,0.13834,26.835,-421.791536,-421.784739,-421.783794,-421.82309,9
38142,C1C2C=CC3CCCC123,0.338,86.65,-0.223,0.0241,0.2471,0.186217,30.135,-349.971261,-349.96412,-349.963175,-350.002506,9
38143,C1C2C=CC3CCOC123,1.1764,79.25,-0.2163,0.0158,0.2321,0.162233,28.643,-385.889597,-385.882693,-385.881749,-385.920672,9
38144,C1C2C=CC3COCC123,1.4147,79.28,-0.2324,0.0139,0.2463,0.162306,28.491,-385.887764,-385.880805,-385.879861,-385.918991,9
38145,C1C2C=CC3OCCC123,1.6971,79.26,-0.2349,0.0108,0.2458,0.162319,28.512,-385.891282,-385.884386,-385.883441,-385.922331,9
38146,C1C2C=CC3OCOC123,1.4321,71.94,-0.2318,0.0004,0.2322,0.138222,27.024,-421.812294,-421.80565,-421.804706,-421.843153,9
38147,C1CC23NC2C=CC3O1,0.6987,75.29,-0.2345,-0.0044,0.2301,0.151021,27.661,-401.931559,-401.924778,-401.923834,-401.962597,9
38148,C1CC23OC2C=CC3O1,1.0231,71.68,-0.2516,-0.0106,0.241,0.137975,27.106,-421.810996,-421.804252,-421.803308,-421.842112,9
38149,C1CC2C=CC3NC23C1,1.685,82.82,-0.2209,0.0162,0.2371,0.174709,29.416,-366.010222,-366.00317,-366.002226,-366.041472,9
38150,C1CC2C=CC3OC23C1,1.9716,78.69,-0.2436,0.0027,0.2463,0.16195,28.734,-385.894957,-385.887994,-385.88705,-385.926166,9
38151,C1N2C=NC3COCC123,1.8262,71.28,-0.252,-0.0063,0.2457,0.13927,26.495,-417.987259,-417.980626,-417.979682,-418.018225,9
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38153,C1OCC23OC2C=CC13,1.8834,71.55,-0.2474,-0.0086,0.2388,0.138078,27.049,-421.808979,-421.802251,-421.801307,-421.840038,9
38154,C1C2C=CC=CC=CC12,0.4877,89.09,-0.1998,-0.0332,0.1666,0.161989,30.394,-348.742637,-348.735187,-348.734243,-348.774126,9
38155,N1C2C=CC=CC=CC12,1.5403,85.24,-0.2079,-0.0432,0.1647,0.150687,29.423,-364.786213,-364.778969,-364.778025,-364.81746,9
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38157,C1C2C=CCC3CC12C3,0.3734,87.71,-0.234,0.0193,0.2533,0.185718,30.479,-349.920628,-349.913543,-349.912599,-349.951516,9
38158,C1C2C=CCC3CC12O3,1.497,79.97,-0.218,0.0114,0.2293,0.161275,29.312,-385.83682,-385.829923,-385.828979,-385.867559,9
38159,C1C2CC11NC1C=CC2,1.7889,83.71,-0.236,0.0135,0.2496,0.174289,29.696,-365.960245,-365.953325,-365.952381,-365.991003,9
38160,C1C2CC11OC1C=CC2,2.5191,79.31,-0.2502,0.0041,0.2543,0.161456,29.039,-385.841396,-385.834571,-385.833627,-385.872101,9
38161,C1C2N=COC3CC12C3,2.0884,76.13,-0.227,0.0096,0.2366,0.150251,27.907,-401.89967,-401.893077,-401.892133,-401.930138,9
38162,C1N2CC11OC1C=CC2,1.9062,76.1,-0.2268,-0.0051,0.2217,0.149737,28.248,-401.864626,-401.857942,-401.856998,-401.895202,9
38163,C1C2C=CCC3CCC123,0.312,87.33,-0.2247,0.0244,0.2491,0.185213,30.906,-349.946276,-349.938703,-349.937758,-349.978669,9
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38168,C1C2N=COC3COC123,1.6385,68.68,-0.2235,0.0137,0.2372,0.126141,26.639,-437.849634,-437.842914,-437.84197,-437.880734,9
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38170,C1CC23OC2C=CCC13,2.1171,79.73,-0.242,0.004,0.246,0.161344,29.334,-385.874343,-385.867111,-385.866167,-385.906032,9
38171,C1N2C=NCC3OCC123,2.4719,72.54,-0.2363,0.0025,0.2388,0.138458,27.158,-417.962436,-417.955584,-417.95464,-417.993667,9
38172,C1OC2CC=CC3NC123,1.832,76.25,-0.236,-0.0004,0.2356,0.150278,28.297,-401.910677,-401.903638,-401.902693,-401.942106,9
38173,C1OC2CC=CC3OC123,1.6791,72.34,-0.2483,-0.0079,0.2404,0.137364,27.709,-421.791778,-421.78481,-421.783866,-421.823187,9
38174,C1C2C=CCCC=CC12,0.2025,90.19,-0.212,0.0052,0.2172,0.18469,32.277,-349.899784,-349.89207,-349.891125,-349.931323,9
38175,C1C2C=CCOC=NC12,1.3591,82.0,-0.216,-0.0092,0.2068,0.149033,30.059,-401.892989,-401.885485,-401.88454,-401.92465,9
38176,C1CC=CC2NC2C=C1,1.2139,86.76,-0.2114,0.0056,0.217,0.17316,31.387,-365.941571,-365.933968,-365.933024,-365.973104,9
38177,C1CC=CC2OC2C=C1,1.7282,82.53,-0.2199,-0.0039,0.216,0.160204,30.633,-385.823184,-385.815646,-385.814702,-385.854739,9
38178,C1C2CC(C12)C1CCC1,0.2548,89.93,-0.2497,0.0884,0.3382,0.207559,32.914,-351.115616,-351.107298,-351.106353,-351.148917,9
38179,C1C2CC(C12)C1CCO1,1.5119,82.69,-0.2397,0.0859,0.3256,0.183698,31.209,-387.039176,-387.030987,-387.030042,-387.072826,9
38180,C1C2CC(C12)C1COC1,2.0274,82.02,-0.2421,0.0801,0.3222,0.183751,31.073,-387.033522,-387.025295,-387.024351,-387.067536,9
38181,C1C2CC(C3CCO3)N12,2.3086,77.9,-0.2265,0.0781,0.3046,0.172491,30.205,-403.076665,-403.06877,-403.067826,-403.109651,9
38182,C1C2OC(C12)C1CCC1,1.5554,82.2,-0.2324,0.085,0.3174,0.183521,31.376,-387.034717,-387.026727,-387.025783,-387.067546,9
38183,C1C2OC(C12)C1CCO1,0.2476,75.35,-0.2325,0.0655,0.298,0.159574,29.768,-422.956087,-422.948151,-422.947207,-422.989536,9
38184,C1C2OC(C12)C1COC1,2.9702,74.46,-0.2403,0.0766,0.3168,0.159699,29.576,-422.95144,-422.943603,-422.942659,-422.984507,9
38185,C1CC(C1)C1CC2OC12,1.6964,82.26,-0.2487,0.0844,0.3331,0.183421,31.424,-387.038222,-387.030128,-387.029184,-387.071474,9
38186,C1CC(O1)C1CC2NC12,1.7997,78.99,-0.2223,0.0796,0.3019,0.172461,30.454,-403.077029,-403.069013,-403.068069,-403.110472,9
38187,C1CC(O1)C1CC2OC12,2.6371,75.0,-0.2388,0.073,0.3118,0.159609,29.71,-422.960989,-422.953057,-422.952113,-422.994424,9
38188,C1OCC1C1CC2OC12,2.0909,74.43,-0.2435,0.0736,0.317,0.159615,29.569,-422.956026,-422.948035,-422.947091,-422.989967,9
38189,C12CC34CC(O3)C4(C1)C2,1.9146,78.99,-0.2298,0.0918,0.3216,0.161736,27.641,-385.776711,-385.770534,-385.76959,-385.806657,9
38190,C12CC34CC(C3)C4(C1)C2,0.2649,86.45,-0.2557,0.0962,0.3519,0.186657,28.5,-349.864991,-349.858775,-349.857831,-349.894911,9
38191,C12OC34CC(C3)C4(C1)C2,1.4332,78.74,-0.2442,0.0877,0.332,0.16254,27.11,-385.779898,-385.773938,-385.772993,-385.809649,9
38192,C1C2CC11N3CC1(C3)O2,1.0638,75.17,-0.2356,0.0694,0.305,0.15067,26.553,-401.799311,-401.793383,-401.792439,-401.829062,9
38193,C12CC34CC(C3)C4(C1)O2,1.6585,78.82,-0.2333,0.0945,0.3277,0.16222,27.333,-385.786007,-385.779915,-385.778971,-385.815882,9
38194,C1C2CC34CC(O3)C14O2,0.9251,71.51,-0.2312,0.0648,0.2961,0.13719,26.561,-421.691371,-421.685289,-421.684345,-421.721303,9
38195,C1C2CC11C=CC3C1N23,1.145,85.71,-0.2215,-0.0484,0.1731,0.149924,28.607,-364.765604,-364.75877,-364.757825,-364.796279,9
38196,C1C2CC11C=CC3C2C13,0.6806,90.25,-0.2102,-0.032,0.1782,0.162039,29.374,-348.721848,-348.714906,-348.713962,-348.752603,9
38197,C1C2CC11C=CC3C2N13,1.3617,80.74,-0.199,-0.0112,0.1879,0.149999,26.812,-364.663847,-364.657963,-364.657019,-364.693436,9
38198,C1C2OC11C=CC3C2C13,1.8601,82.35,-0.2063,-0.05,0.1564,0.137728,28.101,-384.636607,-384.629852,-384.628908,-384.667266,9
38199,C1C2CC11C=CCC1C2,0.1309,86.92,-0.2313,0.0198,0.2511,0.186984,29.065,-349.949022,-349.942423,-349.941479,-349.979483,9
38200,C1C2CC11C=CCC1O2,1.5197,79.59,-0.2336,0.01,0.2436,0.162656,27.764,-385.865133,-385.858763,-385.857819,-385.895421,9
38201,C1C2CC11N=COC1C2,1.7632,74.59,-0.2463,0.0108,0.2571,0.151926,26.3,-401.935322,-401.929189,-401.928245,-401.965481,9
38202,C1C2CC11N=COC1O2,1.166,67.21,-0.2549,0.0004,0.2553,0.127444,25.012,-437.85204,-437.846121,-437.845177,-437.882043,9
38203,C1C2CC3CC=CC13O2,1.8972,79.27,-0.2332,0.006,0.2392,0.162579,27.895,-385.866025,-385.859578,-385.858634,-385.89642,9
38204,C1N2CC11N=COC1C2,1.066,70.71,-0.24,0.0025,0.2425,0.14034,25.435,-417.958833,-417.952827,-417.951883,-417.988921,9
38205,C1C2CC11C=CCCC21,0.3663,88.66,-0.2341,0.0198,0.2539,0.186392,29.665,-349.914346,-349.907477,-349.906533,-349.94518,9
38206,C1C2CC11C=CCOC21,1.1765,81.35,-0.2409,0.0111,0.252,0.162107,28.184,-385.833384,-385.826734,-385.82579,-385.864059,9
38207,C1C2CC11N=COCC21,2.138,76.29,-0.2426,0.0182,0.2608,0.151499,26.844,-401.898813,-401.892416,-401.891471,-401.929401,9
38208,C1C2NC11C=CCOC21,1.7167,77.67,-0.2326,0.001,0.2336,0.150466,27.58,-401.865085,-401.858495,-401.857551,-401.895756,9
38209,C1C2OC11C=CCCC21,2.3998,80.8,-0.228,0.0037,0.2317,0.161587,28.782,-385.823588,-385.81679,-385.815845,-385.854416,9
38210,C1C2OC11C=CCOC21,1.9381,73.61,-0.2349,-0.0053,0.2296,0.137263,27.291,-421.7396,-421.733015,-421.732071,-421.770279,9
38211,C1N2CC11N=COCC21,1.1044,72.28,-0.2305,0.0092,0.2397,0.139749,26.13,-417.919297,-417.912954,-417.91201,-417.949956,9
38212,C1C2CC11CC=CC1C2,0.1248,86.46,-0.2346,0.0236,0.2582,0.186884,29.026,-349.949169,-349.942594,-349.94165,-349.979581,9
38213,C1C2CC11CC=CC1O2,1.7315,78.97,-0.2357,0.0137,0.2494,0.162606,27.691,-385.86495,-385.858608,-385.857664,-385.895192,9
38214,C1C2CC11OC=NC1C2,1.8053,74.16,-0.2483,0.013,0.2613,0.151911,26.305,-401.935388,-401.929272,-401.928328,-401.965524,9
38215,C1C2CC3C=CCC13O2,1.5898,78.77,-0.2398,0.0138,0.2537,0.162433,27.904,-385.865637,-385.8592,-385.858256,-385.895994,9
38216,C1N2CC11OC=NC1C2,0.9939,70.51,-0.2434,0.006,0.2494,0.140317,25.459,-417.959206,-417.953211,-417.952267,-417.989274,9
38217,C1C2CC11CC=CCC21,0.0896,87.32,-0.2387,0.0319,0.2706,0.186258,29.602,-349.918001,-349.911128,-349.910184,-349.948902,9
38218,C1C2CC11CN=COC21,1.9853,75.65,-0.2458,0.0257,0.2715,0.151217,26.921,-401.903069,-401.896653,-401.895709,-401.933581,9
38219,C1C2CC11OC=NCC21,1.9647,75.5,-0.2478,0.0245,0.2724,0.151324,26.891,-401.901907,-401.895539,-401.894595,-401.932436,9
38220,C1C2NC11CN=COC21,1.3124,72.21,-0.2469,0.0174,0.2642,0.139528,26.333,-417.934357,-417.928009,-417.927064,-417.964848,9
38221,C1C2OC11CC=CCC21,1.9767,79.65,-0.2308,0.0208,0.2516,0.16154,28.682,-385.829183,-385.82241,-385.821466,-385.860021,9
38222,C1C2OC11CN=COC21,1.0426,68.3,-0.2509,0.0123,0.2631,0.126303,26.034,-437.809404,-437.803067,-437.802123,-437.839893,9
38223,C1N2CC11OC=NCC21,1.0135,71.93,-0.2472,0.0162,0.2634,0.13956,26.206,-417.924984,-417.918679,-417.917735,-417.955525,9
38224,C1C2CC11CCC3C1N23,1.8917,83.44,-0.2189,0.0282,0.2471,0.173845,28.496,-365.876057,-365.869727,-365.868782,-365.906075,9
38225,C1C2CC11CCC3C2C13,0.3049,86.67,-0.2418,0.0731,0.3149,0.186298,28.768,-349.844189,-349.837957,-349.837013,-349.874084,9
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38227,C1C2CC11CCN3C2C13,1.5917,83.37,-0.2149,0.0342,0.249,0.173789,28.522,-365.874244,-365.867926,-365.866982,-365.904236,9
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38250,C1C2CC11OCCC1O2,0.5411,73.89,-0.2414,0.0718,0.3132,0.162403,27.873,-422.995925,-422.989289,-422.988344,-423.026843,9
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38266,C1C2OC11CCCCC21,2.1932,81.62,-0.2285,0.0794,0.3079,0.185501,30.222,-387.037418,-387.030364,-387.02942,-387.068411,9
38267,C1C2OC11CCCOC21,1.9742,74.6,-0.2328,0.0758,0.3086,0.161417,28.67,-422.956031,-422.949227,-422.948283,-422.986818,9
38268,C1C2OC11CCOCC21,1.7006,74.72,-0.2341,0.0793,0.3133,0.161669,28.573,-422.949504,-422.942738,-422.941794,-422.980289,9
38269,C1C2OC11COCCC21,1.7325,74.94,-0.2369,0.0755,0.3125,0.161557,28.611,-422.947999,-422.941198,-422.940254,-422.978836,9
38270,C1C2OC11COCOC21,0.6081,67.51,-0.2444,0.0655,0.31,0.137739,26.894,-458.871838,-458.865349,-458.864405,-458.902415,9
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38274,C1C2CC1C13CC(C1)C23,0.4045,86.81,-0.2424,0.0917,0.3341,0.187319,27.825,-349.834784,-349.828727,-349.827783,-349.864675,9
38275,C1C2CC1C13CC(O1)C23,1.7574,79.32,-0.2255,0.0852,0.3107,0.162362,26.88,-385.762192,-385.756234,-385.75529,-385.792022,9
38276,C1C2CN1C1C3CC21O3,2.0219,75.43,-0.2172,0.0696,0.2868,0.150565,26.155,-401.782064,-401.776213,-401.775269,-401.811821,9
38277,C1C2OC1C13CC(C1)C23,1.506,79.21,-0.2417,0.0824,0.3241,0.162922,26.667,-385.753181,-385.747245,-385.746301,-385.783043,9
38278,C1C2OC1C13CC(O1)C23,0.7873,71.78,-0.2358,0.0662,0.302,0.137981,25.695,-421.678572,-421.672739,-421.671795,-421.708374,9
38279,C1C2OC1C13CN(C1)C23,1.8997,75.49,-0.2187,0.0573,0.2761,0.151011,26.101,-401.772237,-401.766346,-401.765402,-401.802086,9
38280,C1C2CC1C1=C2CCC1,0.0749,88.17,-0.1988,0.0316,0.2305,0.186625,29.242,-349.933273,-349.926186,-349.925242,-349.964792,9
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38307,C1C2CC1C1CCC2O1,1.266,79.5,-0.2433,0.0817,0.325,0.188438,27.746,-387.080037,-387.073929,-387.072985,-387.10999,9
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38309,C1C2OC1C1CC2CO1,0.9833,72.09,-0.2329,0.0722,0.3051,0.164141,26.365,-422.99599,-422.990091,-422.989146,-423.025829,9
38310,C1C2OC1C1CCC2C1,1.5661,79.01,-0.2362,0.0754,0.3116,0.188377,27.83,-387.074282,-387.068165,-387.067221,-387.104235,9
38311,C1C2OC1C1CCC2O1,2.6646,72.06,-0.2358,0.0674,0.3032,0.164121,26.412,-422.995801,-422.989854,-422.988909,-423.025704,9
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38317,C1C2OC1C1CCCC21,1.7479,79.84,-0.2374,0.0827,0.3201,0.18716,28.718,-387.084407,-387.077712,-387.076768,-387.115231,9
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38319,C1C2OC1C1OCCC21,1.8721,72.9,-0.2399,0.0832,0.3231,0.163158,27.124,-423.007376,-423.000882,-422.999937,-423.03812,9
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38321,C1C2CC1C21C2CC1C2,0.0,87.03,-0.2812,0.1069,0.3881,0.185503,28.969,-349.848858,-349.842209,-349.841265,-349.879495,9
38322,C1C2CC1C21C2CC1O2,1.8721,79.6,-0.2327,0.0886,0.3214,0.160809,27.967,-385.759405,-385.752821,-385.751877,-385.790097,9
38323,C1C2OC1C21C2CC1O2,2.2132,72.26,-0.2317,0.0803,0.312,0.136035,26.999,-421.668696,-421.662167,-421.661223,-421.69946,9
38324,C1C2OC1C21C2CN1C2,3.3357,76.03,-0.2344,0.076,0.3103,0.149019,27.195,-401.783523,-401.777066,-401.776122,-401.814095,9
38325,C1C2CC1C21CC=CC1,0.0083,87.06,-0.233,0.0334,0.2664,0.185188,30.017,-349.912721,-349.905525,-349.904581,-349.944498,9
38326,C1C2CC1C21CN=CO1,1.8923,75.62,-0.2416,0.0251,0.2667,0.150383,27.301,-401.911765,-401.905028,-401.904083,-401.942995,9
38327,C1C2NC1C21CN=CO1,0.4238,71.87,-0.2387,0.0169,0.2556,0.138836,26.71,-417.944682,-417.937984,-417.93704,-417.975962,9
38328,C1C2OC1C21CC=CC1,1.7914,79.65,-0.2342,0.0275,0.2616,0.160266,29.117,-385.826895,-385.81967,-385.818726,-385.859493,9
38329,C1C2OC1C21CN=CO1,1.7048,68.33,-0.2453,0.0162,0.2614,0.125397,26.352,-437.818373,-437.811699,-437.810755,-437.849617,9
38330,C1C2CC1C21CCC=C1,0.2105,89.18,-0.2278,0.0261,0.2539,0.185523,30.06,-349.914005,-349.906704,-349.90576,-349.946312,9
38331,C1C2CC1C21COC=N1,1.3205,76.72,-0.2401,0.0193,0.2593,0.150554,27.24,-401.909788,-401.903067,-401.902123,-401.940957,9
38332,C1C2CC1C21OCC=C1,1.3357,82.71,-0.2227,0.0133,0.236,0.161176,28.657,-385.841351,-385.834382,-385.833438,-385.872708,9
38333,C1C2NC1C21COC=N1,2.1326,72.97,-0.236,0.0102,0.2462,0.139081,26.616,-417.944658,-417.937987,-417.937043,-417.975837,9
38334,C1C2OC1C21CCC=C1,2.0307,81.59,-0.2343,0.0204,0.2547,0.160626,29.11,-385.829159,-385.821917,-385.820973,-385.861377,9
38335,C1C2OC1C21COC=N1,2.9846,69.37,-0.2405,0.0105,0.251,0.125494,26.331,-437.816049,-437.809378,-437.808433,-437.847256,9
38336,C1C2OC1C21OCC=C1,1.6982,75.22,-0.2335,0.0069,0.2405,0.136462,27.616,-421.755328,-421.748458,-421.747514,-421.786603,9
38337,C1C2CC1C21CCCC1,0.2069,89.2,-0.2763,0.0873,0.3636,0.209303,31.541,-351.119142,-351.111605,-351.110661,-351.15124,9
38338,C1C2CC1C21CCCO1,1.417,82.65,-0.2343,0.0883,0.3226,0.18526,30.057,-387.048648,-387.041284,-387.04034,-387.08091,9
38339,C1C2CC1C21CCOC1,1.4729,81.89,-0.245,0.0885,0.3335,0.185463,29.857,-387.038252,-387.030932,-387.029988,-387.070236,9
38340,C1C2CC1C21COCO1,1.231,75.05,-0.2505,0.0939,0.3444,0.161389,28.343,-422.970842,-422.96371,-422.962766,-423.002856,9
38341,C1C2CN1C21CCOC1,1.7217,78.38,-0.2311,0.0864,0.3174,0.173913,29.075,-403.064796,-403.057636,-403.056692,-403.096484,9
38342,C1C2OC1C21CCCC1,1.935,81.68,-0.2312,0.0812,0.3124,0.184395,30.638,-387.033838,-387.026324,-387.02538,-387.066155,9
38343,C1C2OC1C21CCCO1,3.3446,75.33,-0.2312,0.0797,0.311,0.160336,29.124,-422.956419,-422.94911,-422.948166,-422.988696,9
38344,C1C2OC1C21CCOC1,2.4791,74.53,-0.2404,0.0774,0.3178,0.160608,28.933,-422.952101,-422.944807,-422.943863,-422.984328,9
38345,C1C2OC1C21COCO1,2.2808,67.87,-0.2414,0.0758,0.3173,0.136443,27.41,-458.877602,-458.870538,-458.869594,-458.909554,9
38346,C1C2CC1C=CC=CC2,0.7005,91.33,-0.2096,-0.02,0.1895,0.186214,30.81,-349.949243,-349.941725,-349.940781,-349.981034,9
38347,C1C2CC=CC=CC1O2,1.6353,84.38,-0.2205,-0.0317,0.1888,0.162179,29.215,-385.878398,-385.871146,-385.870201,-385.909987,9
38348,C1C2CC1C=CCC=C2,0.3125,87.99,-0.2291,0.0076,0.2367,0.186085,31.066,-349.940348,-349.932847,-349.931903,-349.971856,9
38349,C1C2OC1C=CCC=C2,1.4048,81.01,-0.2352,-0.0019,0.2334,0.162033,29.382,-385.872898,-385.865736,-385.864792,-385.904082,9
38350,C1C2CC1C=CCCC2,0.3156,89.85,-0.23,0.0221,0.2522,0.210126,32.355,-351.14187,-351.134125,-351.133181,-351.173565,9
38351,C1C2CC1C=CCCO2,1.0994,83.61,-0.23,0.0203,0.2503,0.185542,30.995,-387.064688,-387.057185,-387.05624,-387.096168,9
38352,C1C2CC1C=CCOC2,1.1835,83.12,-0.2338,0.0114,0.2452,0.185602,30.932,-387.06975,-387.0622,-387.061256,-387.10139,9
38353,C1C2CC1N=COCC2,2.1878,78.93,-0.233,0.0104,0.2434,0.174037,30.097,-403.134442,-403.126992,-403.126048,-403.166046,9
38354,C1C2CC1N=COCO2,1.3352,71.71,-0.2401,0.004,0.2441,0.15017,28.524,-439.06004,-439.052914,-439.05197,-439.0914,9
38355,C1C2CCCC=CC1O2,1.8112,82.14,-0.232,0.0043,0.2363,0.18602,30.975,-387.066786,-387.059164,-387.05822,-387.098577,9
38356,C1C2CN1CCOC=N2,1.4369,75.75,-0.204,0.0037,0.2077,0.162196,29.239,-419.164839,-419.157513,-419.156569,-419.196367,9
38357,C1C2COCC=CC1O2,0.778,76.34,-0.2389,-0.0005,0.2384,0.161682,29.281,-423.002086,-422.994832,-422.993888,-423.033468,9
38358,C1C2CC1CC=CCC2,0.789,90.2,-0.2215,0.0119,0.2333,0.209374,32.509,-351.123759,-351.116127,-351.115182,-351.155177,9
38359,C1C2CC1CN=COC2,1.4273,79.94,-0.2205,0.0031,0.2236,0.17376,29.76,-403.112091,-403.104996,-403.104051,-403.143025,9
38360,C1C2CC1OC=NCC2,2.248,78.59,-0.244,0.0108,0.2548,0.173881,30.076,-403.135327,-403.127907,-403.126963,-403.16692,9
38361,C1C2CC1OCC=CC2,1.3775,83.36,-0.2346,-0.0054,0.2292,0.185183,31.16,-387.037934,-387.030532,-387.029588,-387.069207,9
38362,C1C2CCC=CCC1O2,1.5887,83.65,-0.2203,0.011,0.2314,0.185458,30.86,-387.058162,-387.050846,-387.049902,-387.089306,9
38363,C1C2CN1CC=CCO2,0.5244,80.45,-0.208,-0.0165,0.1915,0.173409,30.38,-403.064851,-403.057559,-403.056615,-403.096055,9
38364,C1C2CN1CCN=CO2,1.3152,75.77,-0.211,0.0077,0.2187,0.162053,29.222,-419.165057,-419.157733,-419.156789,-419.19678,9
38365,C1C2COC=NCC1O2,1.6672,72.72,-0.2238,0.0019,0.2257,0.149949,28.061,-439.040766,-439.033928,-439.032984,-439.071577,9
38366,C1C2CC1CCCCC2,0.0548,90.76,-0.2679,0.0734,0.3412,0.233404,34.083,-352.35746,-352.349307,-352.348363,-352.389525,9
38367,C1C2CC1CCOCC2,1.1041,84.38,-0.2386,0.077,0.3156,0.209631,32.298,-388.279772,-388.271977,-388.271033,-388.311539,9
38368,C1C2CC1COCCC2,1.0967,84.44,-0.2398,0.0745,0.3143,0.20922,32.556,-388.278746,-388.270832,-388.269888,-388.310675,9
38369,C1C2CC1COCOC2,2.1424,77.47,-0.2536,0.0696,0.3231,0.18555,30.76,-424.204866,-424.197262,-424.196318,-424.236647,9
38370,C1C2CC1OCCCC2,1.3201,84.08,-0.2337,0.0725,0.3062,0.209131,32.74,-388.277137,-388.269236,-388.268292,-388.309029,9
38371,C1C2CC1OCCCO2,0.9031,77.5,-0.2346,0.0677,0.3023,0.184738,31.428,-424.196192,-424.188501,-424.187557,-424.228028,9
38372,C1C2CC1OCCOC2,0.9651,77.76,-0.2316,0.0717,0.3033,0.18493,31.206,-424.197569,-424.189916,-424.188972,-424.229302,9
38373,C1C2CC1OCOCC2,2.0235,77.22,-0.2464,0.0768,0.3232,0.185574,30.849,-424.206473,-424.198963,-424.198018,-424.238031,9
38374,C1C2CCCCCC1O2,1.4428,83.83,-0.2385,0.0722,0.3107,0.209301,32.577,-388.289528,-388.281506,-388.280562,-388.321708,9
38375,C1C2CCCOCC1O2,2.3593,77.51,-0.2374,0.0689,0.3063,0.185299,30.933,-424.20485,-424.19713,-424.196186,-424.236775,9
38376,C1C2CCOCCC1O2,0.5634,77.35,-0.2336,0.0754,0.3091,0.185499,30.825,-424.212239,-424.204566,-424.203622,-424.244123,9
38377,C1C2CN1CCOCO2,1.424,74.18,-0.2045,0.071,0.2755,0.173774,29.974,-440.23735,-440.229992,-440.229048,-440.268759,9
38378,C1C2COCOCC1O2,3.313,70.76,-0.248,0.0626,0.3105,0.161332,29.274,-460.125762,-460.118264,-460.11732,-460.157657,9
38379,C1C2CC3(C12)C1CCC31,0.3022,86.37,-0.2328,0.0957,0.3285,0.184198,30.862,-349.891532,-349.884052,-349.883108,-349.923249,9
38380,C1C2CC3(C12)C1COC31,1.8897,79.26,-0.2196,0.0765,0.2961,0.160195,29.255,-385.804792,-385.797575,-385.796631,-385.836362,9
38381,C1C2CC3(C4COC34)N12,0.9528,75.46,-0.2258,0.0652,0.291,0.148545,28.383,-401.842936,-401.835876,-401.834932,-401.874313,9
38382,C1C2N1CC21C2CCC12,1.7792,82.53,-0.224,0.0801,0.3041,0.172733,29.841,-365.927966,-365.920636,-365.919692,-365.959619,9
38383,C1C2N1CC21C2COC12,2.3654,75.54,-0.2305,0.0698,0.3003,0.148627,28.275,-401.84128,-401.834192,-401.833248,-401.872826,9
38384,C1C2OC3(C12)C1CCC31,1.5345,79.42,-0.225,0.077,0.302,0.160012,29.452,-385.809507,-385.802269,-385.801325,-385.841033,9
38385,C1C2OC3(C12)C1COC31,2.9742,72.38,-0.2226,0.0564,0.279,0.135859,27.871,-421.718778,-421.711799,-421.710855,-421.750151,9
38386,C1CC2C1C21CC2NC12,1.6016,83.12,-0.2226,0.0842,0.3068,0.172796,30.089,-365.928266,-365.920929,-365.919984,-365.959874,9
38387,C1CC2C1C21CC2OC12,1.9066,78.96,-0.2469,0.0882,0.3351,0.160009,29.357,-385.812197,-385.804949,-385.804005,-385.843785,9
38388,C1CN2C1C21CC2NC12,2.6501,79.3,-0.226,0.0775,0.3034,0.161156,29.218,-381.967396,-381.960234,-381.95929,-381.998802,9
38389,C1CN2C1C21CC2OC12,3.1719,75.13,-0.232,0.081,0.313,0.148351,28.488,-401.850707,-401.843628,-401.842684,-401.88211,9
38390,C1OC2C1C21CC2NC12,3.1955,76.02,-0.2192,0.0725,0.2917,0.148673,28.529,-401.84109,-401.833986,-401.833042,-401.872609,9
38391,C1OC2C1C21CC2OC12,2.8661,71.9,-0.2319,0.0654,0.2973,0.13589,27.785,-421.724709,-421.717697,-421.716753,-421.756207,9
38392,C1C2CC3(CC4CC34)C12,0.3012,85.84,-0.2435,0.0937,0.3372,0.184148,30.894,-349.893713,-349.886308,-349.885364,-349.925317,9
38393,C1C2CC3(CC4NC34)C12,1.5449,82.53,-0.2225,0.0855,0.308,0.172744,30.147,-365.931488,-365.924204,-365.923259,-365.963029,9
38394,C1C2CC3(CC4NC34)N12,1.2338,78.87,-0.2281,0.076,0.3041,0.161018,29.348,-381.971967,-381.964825,-381.963881,-382.003323,9
38395,C1C2CC3(CC4OC34)C12,1.9808,78.43,-0.2419,0.0829,0.3248,0.159935,29.425,-385.815141,-385.807936,-385.806992,-385.84668,9
38396,C1C2CC3(CC4OC34)N12,0.9661,74.76,-0.2366,0.0769,0.3135,0.148254,28.596,-401.854887,-401.847836,-401.846892,-401.886226,9
38397,C1C2CC3(CN4CC34)C12,1.6883,82.03,-0.2276,0.0798,0.3075,0.172587,29.934,-365.930793,-365.923532,-365.922588,-365.962311,9
38398,C1C2CC3(OC4CC34)C12,1.4038,78.74,-0.2308,0.0794,0.3103,0.159786,29.592,-385.815015,-385.807832,-385.806888,-385.846441,9
38399,C1C2N1CC21CC2NC12,2.2385,78.88,-0.2285,0.0771,0.3055,0.161154,29.202,-381.968959,-381.961809,-381.960865,-382.000437,9
38400,C1C2N1CC21CC2OC12,2.0854,74.81,-0.2354,0.0771,0.3125,0.148317,28.483,-401.852288,-401.845217,-401.844273,-401.883762,9
38401,C1C2N1CC21CN2CC12,1.2351,78.19,-0.2286,0.0687,0.2972,0.161027,28.985,-381.967109,-381.959979,-381.959035,-381.998576,9
38402,C1C2NC2C11CC2NC12,2.7817,79.22,-0.2225,0.0828,0.3052,0.161285,29.422,-381.968971,-381.961794,-381.96085,-382.000455,9
38403,C1C2NC2C11CC2OC12,2.6384,75.08,-0.2312,0.0792,0.3103,0.148456,28.697,-401.852463,-401.845365,-401.84442,-401.883954,9
38404,C1C2OC2C11CC2OC12,1.6202,71.01,-0.2524,0.0807,0.3331,0.135622,27.977,-421.735655,-421.728635,-421.72769,-421.767151,9
38405,C1C2OC3(CC4NC34)C12,2.9948,75.66,-0.2263,0.0736,0.2999,0.148325,28.821,-401.850984,-401.843931,-401.842987,-401.882336,9
38406,C1C2OC3(CC4OC34)C12,3.3337,71.57,-0.2371,0.0689,0.306,0.135568,28.05,-421.733955,-421.726998,-421.726054,-421.765288,9
38407,C1C2OC3(CN4CC34)C12,1.5603,75.21,-0.2352,0.0694,0.3047,0.148331,28.562,-401.852557,-401.845533,-401.844589,-401.883903,9
38408,C1C2CC3(CC=CC3)C12,0.2238,86.42,-0.2346,0.0299,0.2644,0.184486,30.997,-349.936789,-349.929294,-349.92835,-349.968548,9
38409,C1C2CC3(CN=CO3)C12,2.0873,75.35,-0.2434,0.027,0.2704,0.149575,28.259,-401.935423,-401.928248,-401.927304,-401.967433,9
38410,C1C2N1CC21CC=CC1,1.619,82.6,-0.2294,0.0234,0.2528,0.172923,30.039,-365.974068,-365.96669,-365.965746,-366.005859,9
38411,C1C2N1CC21CN=CO1,0.9426,71.34,-0.2406,0.0187,0.2593,0.137844,27.383,-417.968786,-417.961777,-417.960833,-418.000503,9
38412,C1C2NC2C11CN=CO1,2.8642,71.64,-0.2387,0.026,0.2647,0.138055,27.586,-417.971136,-417.964104,-417.963159,-418.002893,9
38413,C1C2OC2C11CC=CC1,1.7661,79.09,-0.2393,0.0248,0.2641,0.160257,29.533,-385.860261,-385.852964,-385.85202,-385.891936,9
38414,C1C2OC2C11CN=CO1,2.1907,67.7,-0.2473,0.019,0.2662,0.1252,26.857,-437.853593,-437.846637,-437.845693,-437.885356,9
38415,C1C2OC3(CC=CC3)C12,1.5952,79.45,-0.2303,0.0278,0.2581,0.159982,29.778,-385.858778,-385.851418,-385.850473,-385.890727,9
38416,C1C2CC3(CCC3)CC12,0.1853,88.04,-0.2608,0.087,0.3478,0.208592,32.538,-351.149075,-351.141239,-351.140295,-351.181122,9
38417,C1C2CC3(CCC3)CN12,1.5703,84.47,-0.2232,0.0836,0.3067,0.196914,31.623,-367.185603,-367.177873,-367.176929,-367.217663,9
38418,C1C2CC3(CCC3)OC12,1.1556,81.23,-0.2248,0.084,0.3088,0.184252,31.238,-387.073138,-387.065522,-387.064578,-387.105092,9
38419,C1C2CC3(CCO3)CC12,1.6745,81.24,-0.2385,0.0783,0.3168,0.184668,30.952,-387.078422,-387.07074,-387.069796,-387.110691,9
38420,C1C2CC3(CCO3)CN12,2.2247,77.65,-0.2207,0.0762,0.2969,0.172943,30.06,-403.11453,-403.106967,-403.106023,-403.146758,9
38421,C1C2CC3(COC3)CC12,2.0603,80.48,-0.2427,0.0686,0.3113,0.184874,30.663,-387.068754,-387.061075,-387.060131,-387.101159,9
38422,C1C2CC3(COC3)CN12,1.1708,76.98,-0.2335,0.0609,0.2944,0.173181,29.746,-403.104547,-403.097003,-403.096059,-403.136849,9
38423,C1C2CC3(COC3)OC12,2.5172,73.69,-0.2374,0.0655,0.3028,0.160354,29.459,-422.990171,-422.982698,-422.981754,-423.022377,9
38424,C1CC2(C1)CC1OC1C2,1.7539,80.87,-0.2531,0.0878,0.3409,0.184367,30.939,-387.077558,-387.069968,-387.069024,-387.109488,9
38425,C1CC2(CC3NC3C2)O1,1.6578,77.58,-0.2364,0.0725,0.3088,0.173266,30.141,-403.119959,-403.112399,-403.111455,-403.152285,9
38426,C1CC2(CC3OC3C2)O1,0.2345,73.59,-0.2437,0.0766,0.3204,0.160433,29.376,-423.004436,-422.99696,-422.996015,-423.036773,9
38427,C1OCC11CC2OC2C1,2.8277,73.44,-0.2432,0.0745,0.3177,0.160623,29.058,-422.99707,-422.9896,-422.988656,-423.029608,9
38428,C1C2CC3(CCC=C3)C12,0.3034,87.97,-0.2317,0.026,0.2576,0.184744,31.015,-349.937388,-349.929842,-349.928898,-349.969276,9
38429,C1C2CC3(COC=N3)C12,1.5198,76.01,-0.2438,0.0221,0.2659,0.149733,28.225,-401.931486,-401.924296,-401.923352,-401.963566,9
38430,C1C2CC3(OCC=C3)C12,1.1415,81.68,-0.2247,0.0157,0.2404,0.16022,29.71,-385.861622,-385.854222,-385.853278,-385.893546,9
38431,C1C2N1CC21CCC=C1,1.7879,84.18,-0.2251,0.021,0.2462,0.173091,30.115,-365.975525,-365.968015,-365.967071,-366.007707,9
38432,C1C2N1CC21COC=N1,2.4302,72.11,-0.2372,0.0145,0.2517,0.138071,27.329,-417.967454,-417.96044,-417.959496,-417.999172,9
38433,C1C2N1CC21OCC=C1,2.0064,77.88,-0.2308,0.0091,0.2399,0.148844,28.649,-401.900685,-401.893456,-401.892512,-401.932458,9
38434,C1C2NC2C11CCC=C1,1.4559,84.63,-0.2238,0.0254,0.2492,0.173217,30.337,-365.976907,-365.969426,-365.968481,-366.008874,9
38435,C1C2NC2C11COC=N1,1.1344,72.36,-0.2346,0.0213,0.256,0.138322,27.516,-417.970811,-417.963768,-417.962824,-418.002602,9
38436,C1C2NC2C11OCC=C1,2.7213,78.46,-0.2195,0.0144,0.2339,0.148814,28.917,-401.898579,-401.891321,-401.890377,-401.930357,9
38437,C1C2OC2C11CCC=C1,1.6821,80.58,-0.2332,0.0184,0.2516,0.160372,29.628,-385.86104,-385.853635,-385.852691,-385.892999,9
38438,C1C2OC2C11COC=N1,0.5473,68.41,-0.2442,0.0139,0.2581,0.125466,26.791,-437.853673,-437.846708,-437.845764,-437.885457,9
38439,C1C2OC2C11OCC=C1,3.1528,74.46,-0.2265,0.0075,0.234,0.135973,28.197,-421.782307,-421.775129,-421.774184,-421.814083,9
38440,C1C2OC3(CCC=C3)C12,1.6966,81.03,-0.2269,0.0125,0.2394,0.160398,29.705,-385.859818,-385.852442,-385.851498,-385.891771,9
38441,C1C2CC3(CCCC3)C12,0.2146,88.15,-0.2472,0.0797,0.3268,0.208474,32.571,-351.143804,-351.135709,-351.134765,-351.176907,9
38442,C1C2CC3(CCCO3)C12,1.5749,82.01,-0.2345,0.0852,0.3197,0.184383,31.08,-387.072371,-387.064582,-387.063637,-387.104938,9
38443,C1C2CC3(CCOC3)C12,1.8697,81.27,-0.2372,0.0811,0.3183,0.184566,30.899,-387.062752,-387.054897,-387.053953,-387.095491,9
38444,C1C2CC3(CCOC3)N12,2.0844,77.74,-0.2364,0.0797,0.3162,0.172822,30.106,-403.10367,-403.095997,-403.095053,-403.136632,9
38445,C1C2CC3(COCO3)C12,1.3852,74.79,-0.2479,0.0841,0.332,0.160652,29.284,-422.994164,-422.986635,-422.98569,-423.026762,9
38446,C1C2N1CC21CCCC1,1.7574,84.5,-0.2274,0.0725,0.2999,0.196999,31.533,-367.181051,-367.173153,-367.172209,-367.2143,9
38447,C1C2N1CC21CCCO1,2.9373,78.07,-0.228,0.0737,0.3018,0.172723,30.147,-403.106263,-403.098594,-403.09765,-403.139476,9
38448,C1C2N1CC21CCOC1,2.0724,77.51,-0.2349,0.0674,0.3022,0.173211,29.805,-403.099335,-403.091688,-403.090744,-403.132497,9
38449,C1C2N1CC21COCO1,1.717,70.68,-0.239,0.0678,0.3067,0.148943,28.39,-439.027906,-439.020522,-439.019578,-439.060391,9
38450,C1C2NC2C11CCCC1,1.5368,85.06,-0.2243,0.0843,0.3086,0.196975,31.853,-367.183217,-367.175261,-367.174317,-367.216386,9
38451,C1C2NC2C11CCCO1,0.8879,78.54,-0.2266,0.0821,0.3087,0.172819,30.436,-403.109109,-403.101442,-403.100497,-403.141591,9
38452,C1C2NC2C11CCOC1,1.4737,78.09,-0.2308,0.0816,0.3124,0.173193,30.138,-403.102718,-403.095012,-403.094068,-403.135314,9
38453,C1C2NC2C11COCO1,2.1257,70.96,-0.2368,0.0716,0.3084,0.149165,28.594,-439.030617,-439.023215,-439.022271,-439.063128,9
38454,C1C2OC2C11CCCC1,1.8244,80.92,-0.2484,0.0779,0.3263,0.184143,31.162,-387.067305,-387.059424,-387.05848,-387.100303,9
38455,C1C2OC2C11CCCO1,1.2635,74.44,-0.2354,0.0786,0.314,0.160043,29.697,-422.99265,-422.98507,-422.984126,-423.025058,9
38456,C1C2OC2C11CCOC1,1.477,74.01,-0.2492,0.0781,0.3274,0.160313,29.434,-422.986216,-422.978572,-422.977628,-423.018916,9
38457,C1C2OC2C11COCO1,1.114,66.98,-0.2512,0.0764,0.3276,0.136328,27.868,-458.913304,-458.905966,-458.905022,-458.945899,9
38458,C1C2OC3(CCCC3)C12,1.4736,81.4,-0.2277,0.0786,0.3063,0.184052,31.307,-387.067036,-387.059249,-387.058305,-387.099774,9
38459,C1C2OC3(CCOC3)C12,2.1497,74.22,-0.2369,0.0738,0.3107,0.16014,29.635,-422.984297,-422.976723,-422.975779,-423.017113,9
38460,C1C2C3CC4(CN1C24)O3,1.7491,75.55,-0.2236,0.0122,0.2357,0.149255,27.107,-401.762748,-401.756646,-401.755701,-401.792637,9
38461,C1C2CC11CC3OC2C13,1.6391,79.54,-0.2372,0.0625,0.2997,0.162108,26.88,-385.747889,-385.742027,-385.741083,-385.777538,9
38462,C1C2CC34CC(C3)C1C24,0.2136,86.79,-0.2326,0.0794,0.312,0.186453,28.201,-349.830759,-349.824681,-349.823737,-349.860547,9
38463,C1C2CC34CC(O3)C1C24,1.4381,79.18,-0.2267,0.0635,0.2902,0.161788,27.073,-385.77364,-385.767701,-385.766757,-385.803337,9
38464,C1C2OC34CC(C3)C1C24,2.0227,78.83,-0.2319,0.0475,0.2794,0.162055,27.024,-385.737693,-385.731808,-385.730863,-385.76737,9
38465,C1C2OC34CC(C3)N1C24,0.8818,74.97,-0.2164,0.0298,0.2462,0.149904,26.525,-401.761253,-401.755397,-401.754453,-401.790923,9
38466,C1C2OC34CN(C3)C1C24,1.3657,75.34,-0.2298,0.0254,0.2552,0.150024,26.543,-401.761693,-401.755777,-401.754833,-401.791452,9
38467,C1C2OC3C4CC1(O4)C23,1.0837,71.84,-0.2334,0.0195,0.2529,0.136843,26.304,-421.649928,-421.644045,-421.643101,-421.67963,9
38468,C1C2C3C4CC3(C4)CN12,1.3826,82.59,-0.2238,0.0874,0.3111,0.174906,28.168,-365.908934,-365.902555,-365.901611,-365.939154,9
38469,C1C2C3C4CC3(CN12)O4,1.9532,75.07,-0.2373,0.0635,0.3008,0.149903,27.374,-401.81456,-401.808229,-401.807285,-401.844784,9
38470,C1C2CC11CC3OC3C21,1.6746,78.86,-0.2504,0.0876,0.338,0.16224,27.355,-385.80665,-385.80041,-385.799466,-385.836795,9
38471,C1C2CC34CC(C3)C4C12,0.3762,86.14,-0.249,0.0915,0.3405,0.186519,29.069,-349.87561,-349.869095,-349.868151,-349.905921,9
38472,C1C2CC34CC(C3)C4N12,1.524,82.56,-0.2196,0.0931,0.3127,0.17452,28.387,-365.906133,-365.899696,-365.898752,-365.936396,9
38473,C1C2CC34CC(O3)C4C12,1.782,78.75,-0.2298,0.082,0.3118,0.161683,28.034,-385.8008,-385.794414,-385.79347,-385.831019,9
38474,C1C2CC34CC(O3)C4N12,1.635,75.22,-0.2172,0.0752,0.2924,0.149708,27.287,-401.832746,-401.826458,-401.825514,-401.862895,9
38475,C1C2OC11CC3NC3C21,2.9536,75.14,-0.2287,0.0656,0.2944,0.150174,27.336,-401.827449,-401.821171,-401.820227,-401.857625,9
38476,C1C2OC11CC3OC3C21,1.5204,71.18,-0.2359,0.0686,0.3046,0.137305,26.555,-421.712017,-421.705832,-421.704887,-421.74216,9
38477,C1C2OC34CC(C3)C4C12,1.2322,78.56,-0.2366,0.0846,0.3212,0.162226,27.72,-385.791066,-385.784818,-385.783874,-385.82117,9
38478,C1C2OC34CN(C3)C4C12,1.3415,75.22,-0.2346,0.0622,0.2968,0.150429,27.101,-401.814628,-401.808433,-401.807489,-401.844715,9
38479,C1N2CC11CC3NC3C21,2.9594,79.24,-0.2148,0.0713,0.286,0.16331,27.505,-381.942298,-381.936034,-381.93509,-381.972445,9
38480,C1N2CC11CC3OC3C21,2.734,75.2,-0.2238,0.0635,0.2873,0.150444,26.713,-401.827017,-401.820849,-401.819905,-401.857128,9
38481,C1C23CC4NC4C12CO3,2.5669,73.51,-0.2171,0.0616,0.2787,0.150196,27.82,-401.867289,-401.860742,-401.859797,-401.897741,9
38482,C1C23CC4OC4C12CO3,1.2735,69.64,-0.2249,0.054,0.2789,0.137448,27.021,-421.751609,-421.745153,-421.744208,-421.782033,9
38483,C1C23CCC12C1OC1C3,1.8616,77.14,-0.2189,0.0721,0.291,0.161511,28.564,-385.839104,-385.832382,-385.831438,-385.869724,9
38484,C1C23COC12C1NC1C3,2.0912,73.47,-0.2162,0.0562,0.2724,0.150066,27.865,-401.865769,-401.859198,-401.858254,-401.896254,9
38485,C1C23COC12C1OC1C3,1.9612,69.6,-0.2253,0.0517,0.2769,0.137319,27.063,-421.749781,-421.743302,-421.742358,-421.780234,9
38486,C1C2CC34CC3(CC4)C12,0.4775,84.23,-0.2092,0.0823,0.2914,0.185437,30.328,-349.90886,-349.901856,-349.900912,-349.939656,9
38487,C1C2CC34CC3(CC4)N12,1.3173,80.87,-0.2109,0.0722,0.2831,0.173476,29.549,-365.943782,-365.936897,-365.935953,-365.974482,9
38488,C1C2CC34CC3(CO4)C12,1.7676,76.57,-0.2152,0.0632,0.2784,0.161481,28.75,-385.822218,-385.815492,-385.814548,-385.852805,9
38489,C1C2CC34CC3(CO4)N12,1.7451,73.19,-0.2134,0.0522,0.2656,0.149367,28.041,-401.855323,-401.848695,-401.84775,-401.885837,9
38490,C1C2CC34CC3(OC4)C12,1.7806,76.6,-0.2146,0.0572,0.2718,0.16138,28.763,-385.821575,-385.814834,-385.81389,-385.852191,9
38491,C1C2CC34CCC3(N4)C12,1.9654,80.86,-0.2124,0.0839,0.2963,0.17431,29.391,-365.957944,-365.951085,-365.950141,-365.988682,9
38492,C1C2CC34CCC3(O4)C12,2.0187,77.23,-0.2379,0.0795,0.3174,0.161392,28.788,-385.842391,-385.835595,-385.83465,-385.873121,9
38493,C1C2N1CC13CC21CC3,1.2271,80.7,-0.2074,0.0658,0.2732,0.173795,29.399,-365.945263,-365.938397,-365.937453,-365.975967,9
38494,C1C2N1CC13CC21CO3,1.8726,73.07,-0.2154,0.0475,0.2629,0.149822,27.802,-401.857252,-401.850676,-401.849732,-401.887738,9
38495,C1C2N1CC13CC21OC3,1.7599,73.09,-0.2152,0.0454,0.2606,0.149747,27.802,-401.856684,-401.850096,-401.849152,-401.887195,9
38496,C1C2N1CC13CCC21N3,1.6091,77.1,-0.2223,0.0708,0.2931,0.162647,28.475,-381.990362,-381.98364,-381.982696,-382.021018,9
38497,C1C2N1CC13CCC21O3,2.6869,73.64,-0.2394,0.0656,0.305,0.149614,27.905,-401.873857,-401.86719,-401.866245,-401.904503,9
38498,C1C2OC34CC3(CC4)C12,1.3771,77.05,-0.2186,0.0741,0.2927,0.160893,29.082,-385.822996,-385.816207,-385.815263,-385.853623,9
38499,C1C2OC34CC3(OC4)C12,1.056,69.55,-0.2258,0.0441,0.2698,0.136852,27.474,-421.732482,-421.725983,-421.725038,-421.762893,9
38500,C1CC23NC12CC1NC31,2.4633,77.88,-0.2147,0.0779,0.2925,0.162992,28.52,-381.999598,-381.992878,-381.991934,-382.030271,9
38501,C1CC23NC12CC1OC31,1.3782,73.76,-0.2244,0.0755,0.2999,0.150154,27.794,-401.882301,-401.87566,-401.874716,-401.912962,9
38502,C1CC23OC12CC1NC31,1.775,74.07,-0.2414,0.0751,0.3166,0.150041,27.947,-401.883853,-401.877179,-401.876235,-401.91454,9
38503,C1CC23OC12CC1OC31,0.6657,70.07,-0.2522,0.0706,0.3228,0.137219,27.201,-421.766089,-421.759501,-421.758557,-421.796755,9
38504,C1C2CC3=C(CCC3)C12,0.0669,88.13,-0.2065,0.0348,0.2412,0.18615,30.227,-349.972741,-349.965353,-349.964409,-350.004434,9
38505,C1C2CC3=C(COC3)C12,1.9861,80.8,-0.2144,0.0242,0.2385,0.162058,28.615,-385.886308,-385.879116,-385.878171,-385.917932,9
38506,C1CC2=C(C1)C1NC1C2,1.3256,84.71,-0.213,0.0274,0.2404,0.174755,29.399,-366.011565,-366.004332,-366.003387,-366.043142,9
38507,C1CC2=C(C1)C1OC1C2,1.8553,80.37,-0.2223,0.0139,0.2362,0.161967,28.695,-385.895098,-385.887947,-385.887003,-385.926646,9
38508,C1OCC2=C1CC1NC21,2.7477,77.37,-0.2194,0.0167,0.2361,0.150667,27.782,-401.924667,-401.917627,-401.916683,-401.956181,9
38509,C1OCC2=C1CC1OC21,2.0054,73.16,-0.2277,0.0028,0.2305,0.137825,27.081,-421.807699,-421.80074,-421.799796,-421.839192,9
38510,C1C2C=C3CC1N1C2C31,1.5725,78.44,-0.2119,-0.0395,0.1724,0.152047,24.979,-364.736786,-364.731343,-364.730399,-364.766039,9
38511,C1C2CC3=CC1C1C2C31,1.3429,82.32,-0.2,-0.0283,0.1717,0.163697,25.833,-348.69533,-348.689804,-348.688859,-348.724613,9
38512,C1C2CC3=CC1N1C2C31,2.2296,78.35,-0.2114,-0.0406,0.1708,0.151951,24.972,-364.734961,-364.729527,-364.728583,-364.76421,9
38513,C1C2OC3=NC1C1C2C31,3.4988,69.52,-0.2074,-0.0604,0.147,0.126845,24.148,-400.653491,-400.648193,-400.647249,-400.682655,9
38514,C1C2OC3=NC1C1C2N31,4.0723,65.68,-0.2206,-0.0642,0.1565,0.115328,23.075,-416.704754,-416.699584,-416.69864,-416.733866,9
38515,C1C2OC3C=C1C1C2C31,1.3202,75.17,-0.2122,-0.0354,0.1767,0.139809,24.375,-384.622072,-384.616779,-384.615835,-384.651223,9
38516,C1C2CC3=CCCC1C23,0.4948,87.44,-0.2253,0.0189,0.2442,0.186161,29.64,-349.932075,-349.925151,-349.924207,-349.962965,9
38517,C1C2CC3=CCOC1C23,1.3204,80.28,-0.2355,0.0047,0.2402,0.161957,28.241,-385.849358,-385.842643,-385.841699,-385.880109,9
38518,C1C2CCC=C3CN1C23,1.4645,83.57,-0.2152,0.0136,0.2288,0.174797,28.621,-365.9638,-365.957038,-365.956094,-365.994584,9
38519,C1C2CCN=C3OC1C23,3.7811,74.38,-0.2391,0.0096,0.2487,0.151037,26.972,-401.918287,-401.911877,-401.910933,-401.948762,9
38520,C1C2NC3=NCCN1C23,2.2415,76.35,-0.2087,-0.0043,0.2044,0.151157,27.317,-398.062258,-398.055781,-398.054837,-398.092752,9
38521,C1C2OC3=NCCN1C23,2.7212,71.59,-0.2207,0.0029,0.2236,0.139351,25.965,-417.950578,-417.944347,-417.943403,-417.980907,9
38522,C1C2OC3CCC=C1C23,1.222,80.51,-0.2327,0.0095,0.2423,0.162055,28.108,-385.854089,-385.847435,-385.846491,-385.884749,9
38523,C1C2OCC=C3CN1C23,1.1082,76.56,-0.2211,-0.0013,0.2198,0.150451,27.299,-401.879135,-401.872547,-401.871603,-401.909841,9
38524,C1C2C3OCC=C3CN12,1.7016,76.69,-0.2344,0.0053,0.2397,0.150575,27.408,-401.919681,-401.912906,-401.911962,-401.950786,9
38525,C1C2CC3=CCCC3C12,0.2942,87.53,-0.2267,0.027,0.2537,0.186389,29.873,-349.970826,-349.963742,-349.962797,-350.00203,9
38526,C1C2CC3=CCOC3C12,1.65,80.39,-0.2316,0.0152,0.2468,0.162312,28.286,-385.887833,-385.88094,-385.879996,-385.918997,9
38527,C1C2OC3=NCCC3C12,3.6081,75.19,-0.2414,0.0224,0.2637,0.151188,27.261,-401.952852,-401.946251,-401.945307,-401.983688,9
38528,C1C2OC3=NCCN3C12,4.0329,72.27,-0.2145,0.0469,0.2614,0.13959,26.418,-418.002138,-417.995593,-417.994649,-418.032984,9
38529,C1CC2C3OC3CC2=C1,1.662,80.36,-0.2313,0.0234,0.2548,0.162104,28.331,-385.896353,-385.889455,-385.88851,-385.927511,9
38530,C1OC2C3NC3CC2=C1,2.0801,77.27,-0.2277,0.0183,0.246,0.150744,27.531,-401.926863,-401.920067,-401.919123,-401.958025,9
38531,C1OC2C3OC3CC2=C1,2.4247,73.35,-0.2347,0.0115,0.2462,0.137927,26.756,-421.810313,-421.803606,-421.802662,-421.841448,9
38532,C1C2CC3=CCCCC123,0.5289,90.09,-0.2122,0.0363,0.2485,0.185538,30.884,-349.943346,-349.935958,-349.935014,-349.974739,9
38533,C1C2CC3=CCCOC123,0.7215,83.22,-0.2142,0.0279,0.2422,0.161328,29.473,-385.857161,-385.850021,-385.849077,-385.888376,9
38534,C1C2CC3=CCOCC123,1.5097,83.13,-0.2209,0.0283,0.2493,0.161458,29.335,-385.854614,-385.847447,-385.846503,-385.885882,9
38535,C1C2NC22CCCC=C12,1.254,86.33,-0.2234,0.0251,0.2486,0.174272,29.989,-365.98672,-365.979486,-365.978542,-366.018025,9
38536,C1C2NC22COCC=C12,2.2816,79.36,-0.2303,0.0171,0.2474,0.15014,28.449,-401.89721,-401.890194,-401.88925,-401.928393,9
38537,C1C2NC3=NCCOC123,2.3269,75.02,-0.2258,0.0164,0.2421,0.138421,27.921,-417.954194,-417.947329,-417.946384,-417.985178,9
38538,C1C2OC22CCCC=C12,1.9201,82.23,-0.2325,0.0206,0.2531,0.161141,29.564,-385.864939,-385.857743,-385.856799,-385.896236,9
38539,C1C2OC22COCC=C12,2.7445,75.25,-0.2417,0.0126,0.2543,0.136976,28.013,-421.774039,-421.767064,-421.76612,-421.805209,9
38540,C1C2OC3=NCCCC123,3.8472,77.15,-0.2447,0.0258,0.2705,0.150237,28.342,-401.923102,-401.916151,-401.915206,-401.954182,9
38541,C1C2OC3=NCCNC123,2.8534,73.52,-0.2235,0.0219,0.2454,0.138818,27.738,-417.955834,-417.949016,-417.948071,-417.986788,9
38542,C1C2OC3=NCCOC123,2.7572,70.35,-0.2446,0.0161,0.2607,0.125905,26.954,-437.83145,-437.824746,-437.823802,-437.862348,9
38543,C1N2CC3=CCCCC123,1.4743,86.54,-0.2123,0.0242,0.2365,0.173945,30.0,-365.981469,-365.974226,-365.973282,-366.012753,9
38544,C1N2CC3=CCOCC123,1.0678,79.67,-0.2213,0.016,0.2373,0.149809,28.475,-401.891803,-401.884779,-401.883835,-401.922957,9
38545,C1C2C3N=C4OC1C4C23,3.6237,69.65,-0.2277,-0.0211,0.2066,0.12769,24.179,-400.695008,-400.689538,-400.688594,-400.724434,9
38546,C1C2CC3C4C=C1C2C34,1.0088,82.65,-0.2052,0.0058,0.211,0.163721,26.396,-348.721579,-348.715745,-348.7148,-348.751217,9
38547,C1C2CC3C4C=C1C2N34,2.0299,78.78,-0.214,-0.006,0.208,0.15201,25.498,-364.763227,-364.757497,-364.756553,-364.792825,9
38548,C1C2OC3C4C=C1C2C34,0.9361,75.83,-0.206,-0.0047,0.2013,0.139325,24.951,-384.637571,-384.631996,-384.631052,-384.667023,9
38549,C1C2CC3C4C=CC12C34,0.3894,83.01,-0.1941,0.0155,0.2097,0.162771,27.829,-348.716172,-348.709825,-348.708881,-348.746338,9
38550,C1C2CC3C4C=CC12N34,1.6787,79.37,-0.1894,0.0041,0.1935,0.150859,27.044,-364.759322,-364.75307,-364.752126,-364.789444,9
38551,C1C2CN3C4C=CC12C34,1.5888,79.15,-0.2051,-0.0001,0.205,0.150678,27.15,-364.747952,-364.741666,-364.740721,-364.778101,9
38552,C1C2NC22C=CC3C1C23,1.6992,79.06,-0.2016,0.0069,0.2085,0.151233,27.08,-364.752666,-364.746451,-364.745506,-364.782746,9
38553,C1C2NC22C=CC3C2N13,0.5428,75.12,-0.2146,-0.0099,0.2047,0.139136,26.414,-380.782268,-380.776116,-380.775172,-380.812322,9
38554,C1C2OC22C=CC3C1C23,1.9043,75.12,-0.2126,-0.0002,0.2124,0.138273,26.479,-384.630804,-384.624676,-384.623732,-384.660831,9
38555,C1C2OC22C=CC3C2N13,1.9421,71.26,-0.22,-0.0174,0.2026,0.126042,25.892,-400.658927,-400.652838,-400.651894,-400.688952,9
38556,C1C2OC3C4C=CC12C34,1.1326,75.1,-0.192,0.0054,0.1973,0.138271,26.517,-384.626182,-384.620069,-384.619124,-384.656185,9
38557,C1C2CC3C4C=CC13C24,0.2668,82.46,-0.2103,0.0125,0.2228,0.163161,26.592,-348.691317,-348.685512,-348.684568,-348.720883,9
38558,C1C2CC3C4C=CC13N24,1.4893,78.57,-0.2193,0.0043,0.2236,0.151201,25.975,-364.731772,-364.726052,-364.725108,-364.761277,9
38559,C1C2CN3C4C=CC13C24,1.5634,78.67,-0.2145,0.0033,0.2178,0.151077,26.006,-364.722562,-364.716845,-364.715901,-364.752054,9
38560,C1C2OC34C=CC(C13)C24,1.6127,74.38,-0.2179,0.0,0.2179,0.138771,25.388,-384.60377,-384.598156,-384.597212,-384.63323,9
38561,C1C2OC3C4C=CC13C24,1.3033,75.21,-0.219,0.0061,0.2251,0.138958,25.205,-384.614538,-384.608953,-384.608009,-384.643988,9
38562,C1N2CC3C4C=CC13C24,1.4662,78.38,-0.2037,0.0036,0.2073,0.151452,25.816,-364.716192,-364.710492,-364.709548,-364.745702,9
38563,C1C2C3C4C1OC4CN23,1.4945,72.6,-0.2257,0.0746,0.3004,0.152112,25.212,-401.924559,-401.91876,-401.917816,-401.954435,9
38564,C1C2C3CC4OC1C4C23,1.7537,76.17,-0.2394,0.0724,0.3118,0.164042,26.011,-385.888833,-385.882918,-385.881974,-385.918799,9
38565,C1C2C3CC4OC1C4N23,0.4869,72.38,-0.2283,0.0728,0.3011,0.152253,25.215,-401.929944,-401.924103,-401.923159,-401.959903,9
38566,C1C2CC3C4CC1C2C34,0.2004,83.14,-0.2549,0.0747,0.3296,0.188031,27.564,-349.959685,-349.953487,-349.952543,-349.98987,9
38567,C1C2CC3C4OC1C2C34,1.5043,76.2,-0.2258,0.0772,0.303,0.163678,26.187,-385.881704,-385.875735,-385.874791,-385.911736,9
38568,C1C2OC3C4CN1C2C34,0.9813,72.96,-0.2106,0.0849,0.2955,0.152014,25.241,-401.914587,-401.90878,-401.907836,-401.944489,9
38569,C1C2OC3C4OC1C2C34,1.9171,69.21,-0.2216,0.0757,0.2974,0.139352,24.794,-421.799686,-421.793966,-421.793022,-421.829516,9
38570,C1C2C3C4OC(CN23)C14,2.3261,72.28,-0.2189,0.0741,0.293,0.152591,24.99,-401.923614,-401.917982,-401.917038,-401.953198,9
38571,C1C2C3CC4C(C2O3)N14,1.1878,71.87,-0.2284,0.071,0.2994,0.152736,24.952,-401.924953,-401.919337,-401.918393,-401.954527,9
38572,C1C2C3CC4OC(C23)C14,1.838,75.58,-0.2331,0.0828,0.3159,0.164526,25.817,-385.889085,-385.883337,-385.882392,-385.918743,9
38573,C1C2C3OC4C1OC4C23,1.0183,68.17,-0.2344,0.0747,0.3091,0.140356,24.343,-421.807917,-421.802417,-421.801473,-421.837441,9
38574,C1C2CC3C4CC2C1C34,0.108,83.28,-0.2506,0.0857,0.3363,0.188446,27.342,-349.965556,-349.959558,-349.958613,-349.995346,9
38575,C1C2CC3C4OC2C1C34,1.2654,75.65,-0.222,0.0852,0.3073,0.164479,25.829,-385.885548,-385.879805,-385.87886,-385.915204,9
38576,C1C2OC3C4CC2C1C34,1.3512,76.1,-0.2189,0.0823,0.3012,0.164186,26.007,-385.881353,-385.875574,-385.87463,-385.911013,9
38577,C1C2OC3C4CC2N1C34,0.4302,72.52,-0.2032,0.0887,0.292,0.152414,25.151,-401.910573,-401.904927,-401.903983,-401.940146,9
38578,C1C2OC3C4OC2C1C34,1.7706,68.57,-0.2113,0.0749,0.2863,0.140022,24.539,-421.796409,-421.790882,-421.789937,-421.825926,9
38579,C1C2CC11C3NC3CN21,1.1794,79.25,-0.2076,0.0721,0.2797,0.162577,27.749,-381.950987,-381.944692,-381.943748,-381.98117,9
38580,C1C2CC11C3OC3CC21,1.6488,78.43,-0.2478,0.0755,0.3232,0.16214,27.484,-385.800315,-385.79403,-385.793085,-385.830544,9
38581,C1C2CC11C3OC3CN21,0.7172,75.21,-0.2161,0.0699,0.2859,0.149779,26.989,-401.833769,-401.827562,-401.826618,-401.863923,9
38582,C1C2CC3C4CC3(C4)C12,0.2761,85.67,-0.2488,0.0872,0.336,0.186274,29.095,-349.875715,-349.869202,-349.868257,-349.906056,9
38583,C1C2CC3C4CC3(O4)C12,2.0686,77.95,-0.2304,0.0635,0.2939,0.161273,28.344,-385.7808,-385.774314,-385.77337,-385.811173,9
38584,C1C2N1CC1C3CC21C3,1.3713,82.32,-0.2275,0.0867,0.3142,0.174943,28.048,-365.916934,-365.910586,-365.909642,-365.94717,9
38585,C1C2N1CC1C3CC21O3,2.7191,74.98,-0.2355,0.0721,0.3076,0.149964,27.164,-401.836108,-401.829819,-401.828875,-401.866328,9
38586,C1C2N1CC1N3CC21C3,1.5692,78.59,-0.2277,0.0662,0.2939,0.163137,27.408,-381.936386,-381.930103,-381.929159,-381.966604,9
38587,C1C2OC11C3NC3CC21,2.3068,74.74,-0.2311,0.0558,0.2869,0.149851,27.513,-401.820957,-401.814609,-401.813664,-401.85125,9
38588,C1C2OC11C3OC3CC21,1.8752,70.83,-0.239,0.0581,0.2971,0.13709,26.725,-421.703695,-421.697436,-421.696492,-421.73396,9
38589,C1C2OC3C4CC3(C4)C12,1.4948,78.44,-0.2411,0.0791,0.3202,0.161994,27.644,-385.791427,-385.785156,-385.784212,-385.821584,9
38590,C1C2OC3C4CC3(O4)C12,1.3595,70.91,-0.2387,0.0444,0.2832,0.136788,26.966,-421.692163,-421.685892,-421.684948,-421.722382,9
38591,C1C2C3CC4OC2C4C13,1.7964,76.36,-0.2318,0.0935,0.3253,0.164415,25.286,-385.875381,-385.869816,-385.868871,-385.904896,9
38592,C1C2C3OC4CC2N1C34,0.9016,72.53,-0.2244,0.0834,0.3078,0.152763,24.447,-401.907257,-401.901815,-401.900871,-401.936696,9
38593,C1C2C3OC4CN(C13)C24,0.7121,73.22,-0.2036,0.0909,0.2945,0.152459,24.648,-401.906388,-401.900917,-401.899973,-401.935826,9
38594,C1C2C3OC4CN2C1C34,1.6667,72.76,-0.2133,0.0883,0.3016,0.152638,24.5,-401.909939,-401.904491,-401.903547,-401.939379,9
38595,C1C2CC3C4CC3C2C14,0.1321,84.04,-0.2643,0.0932,0.3576,0.188366,26.81,-349.949742,-349.943918,-349.942974,-349.979411,9
38596,C1C2CC3C4OC3C2C14,1.7912,76.06,-0.2374,0.0804,0.3178,0.164282,25.45,-385.867591,-385.861961,-385.861017,-385.897188,9
38597,C1C2OC3C4CC3C2C14,1.4086,76.61,-0.2328,0.0941,0.3269,0.164325,25.403,-385.875482,-385.869897,-385.868953,-385.905002,9
38598,C1C2OC3C4OC(C14)C23,1.701,68.43,-0.2318,0.0714,0.3033,0.140275,23.935,-421.790606,-421.785233,-421.784289,-421.820045,9
38599,C1C2OC3C4OC3C2C14,1.2637,68.82,-0.2431,0.072,0.3151,0.140134,24.034,-421.791788,-421.7864,-421.785456,-421.821231,9
38600,C1C2C3CC4OC4C2C13,1.7657,77.91,-0.2581,0.0838,0.3419,0.162904,26.849,-385.836469,-385.830248,-385.829303,-385.866737,9
38601,C1C2CC3C4CC3C4C12,0.2345,85.29,-0.2545,0.092,0.3466,0.18702,28.465,-349.909084,-349.902618,-349.901673,-349.939478,9
38602,C1C2CC3C4OC3C4C12,2.2154,77.29,-0.2289,0.0803,0.3092,0.162476,27.425,-385.820496,-385.814142,-385.813198,-385.850879,9
38603,C1C2CC3C4OC3C4N12,2.3351,73.95,-0.2211,0.0743,0.2954,0.150545,26.608,-401.856307,-401.850063,-401.849118,-401.886616,9
38604,C1C2OC2C2C3OC2C13,2.2538,70.05,-0.2366,0.0714,0.3079,0.138294,25.821,-421.74705,-421.740941,-421.739997,-421.777302,9
38605,C1C2OC3C4CC3C4C12,1.2502,77.94,-0.2295,0.0932,0.3227,0.162664,27.189,-385.828822,-385.822593,-385.821649,-385.859035,9
38606,C1C2OC3C4CC3N4C12,0.2499,74.78,-0.211,0.0915,0.3025,0.150272,26.742,-401.854124,-401.847969,-401.847025,-401.884238,9
38607,C1C2OC3C4OC3C4C12,2.0573,70.07,-0.2368,0.0764,0.3132,0.138063,26.108,-421.738522,-421.732406,-421.731462,-421.768733,9
38608,C1C2CC3C4CCC12C34,0.1052,84.63,-0.2413,0.0917,0.3331,0.186943,29.041,-349.940847,-349.934236,-349.933292,-349.971273,9
38609,C1C2CC3C4COC12C34,1.4599,77.21,-0.2266,0.0905,0.317,0.162712,27.631,-385.854999,-385.848624,-385.84768,-385.885274,9
38610,C1C2CC3C4N3CCC124,1.4939,81.16,-0.2208,0.0848,0.3057,0.175058,28.198,-365.975815,-365.969335,-365.968391,-366.006142,9
38611,C1C2CC3C4OCC12C34,1.4454,77.49,-0.2288,0.0902,0.319,0.162954,27.445,-385.85399,-385.847619,-385.846674,-385.884303,9
38612,C1C2CN3C4CCC12C34,1.5814,80.74,-0.2234,0.0826,0.306,0.175025,28.265,-365.974638,-365.968125,-365.967181,-366.005011,9
38613,C1C2CN3C4COC12C34,0.5323,73.37,-0.2327,0.0772,0.3099,0.150782,26.847,-401.886304,-401.880056,-401.879112,-401.91648,9
38614,C1C2NC22COC3C1C23,1.8788,73.77,-0.2349,0.0805,0.3154,0.151396,26.73,-401.890724,-401.88448,-401.883536,-401.920946,9
38615,C1C2OC22COC3C1C23,1.0015,69.92,-0.2424,0.0693,0.3118,0.138555,26.076,-421.768361,-421.762221,-421.761276,-421.798518,9
38616,C1C2OC3C4CCC12C34,1.4679,77.07,-0.2167,0.0907,0.3074,0.162601,27.671,-385.853487,-385.847099,-385.846155,-385.883783,9
38617,C1C2OC3C4COC12C34,1.0945,69.75,-0.2237,0.0819,0.3056,0.138343,26.245,-421.765772,-421.759644,-421.758699,-421.795883,9
38618,C1C2OC3C4OCC12C34,1.9691,69.92,-0.2162,0.0798,0.2959,0.138536,26.084,-421.764016,-421.757886,-421.756942,-421.794159,9
38619,C1CC23NC2CC2C3N12,0.8544,77.25,-0.2292,0.0818,0.311,0.163503,27.5,-382.012627,-382.006257,-382.005313,-382.042893,9
38620,C1CC23NC2CN2C1C32,0.9689,76.82,-0.2215,0.0808,0.3022,0.163604,27.485,-382.011324,-382.004971,-382.004027,-382.041566,9
38621,C1CC23OC2CC2C1C32,2.0275,76.9,-0.2552,0.0829,0.3382,0.162692,27.607,-385.858775,-385.852398,-385.851454,-385.889061,9
38622,C1CC23OC2CC2C3N12,1.3888,73.45,-0.2312,0.0749,0.3061,0.150705,26.834,-401.89105,-401.884787,-401.883843,-401.92125,9
38623,C1CC23OC2CN2C1C32,2.2634,73.06,-0.2301,0.0716,0.3016,0.150678,26.889,-401.889599,-401.883324,-401.88238,-401.919808,9
38624,C1N2CC3C4OCC12C34,2.367,74.2,-0.231,0.0837,0.3147,0.150893,26.655,-401.893353,-401.887114,-401.88617,-401.923561,9
38625,C1C2CC3C4CCC13C24,0.0796,85.19,-0.2518,0.0983,0.3501,0.187615,27.657,-349.925133,-349.919017,-349.918073,-349.955056,9
38626,C1C2CC3C4COC13C24,1.4643,77.63,-0.222,0.086,0.308,0.163216,26.385,-385.8351,-385.829213,-385.828269,-385.864854,9
38627,C1C2CC3C4OCC13C24,1.8139,77.71,-0.2333,0.0866,0.3199,0.163598,26.204,-385.837928,-385.832068,-385.831124,-385.867677,9
38628,C1C2OC34COC(C13)C24,1.3056,69.98,-0.2429,0.0661,0.3091,0.139194,25.025,-421.749509,-421.743837,-421.742893,-421.779153,9
38629,C1C2OC3C4CCC13C24,1.6549,77.62,-0.2339,0.0896,0.3236,0.163397,26.333,-385.845041,-385.839126,-385.838181,-385.874868,9
38630,C1C2OC3C4COC13C24,1.2116,70.12,-0.2246,0.0683,0.2929,0.138893,25.077,-421.752851,-421.747166,-421.746222,-421.782503,9
38631,C1C2OC3C4OCC13C24,1.7947,70.24,-0.2272,0.0774,0.3046,0.139245,24.92,-421.755429,-421.749761,-421.748817,-421.785082,9
38632,C1CC23OC4CC2C1C34,1.7141,77.25,-0.2368,0.0843,0.3211,0.16336,26.427,-385.840699,-385.834786,-385.833842,-385.870501,9
38633,C1CC23OC4CC2N1C34,0.6595,73.55,-0.2221,0.0659,0.288,0.151504,25.758,-401.864918,-401.859126,-401.858181,-401.894619,9
38634,C1N2CC3C4COC13C24,1.3145,73.88,-0.2177,0.0739,0.2916,0.15146,25.62,-401.859029,-401.853248,-401.852304,-401.888727,9
38635,C1N2CC3C4OCC13C24,1.4802,73.78,-0.2268,0.0761,0.3029,0.151863,25.437,-401.861426,-401.855675,-401.854731,-401.891115,9
38636,C1C2CC3C1C=CC3O2,1.5611,77.25,-0.2298,0.0095,0.2393,0.164349,26.402,-385.910235,-385.904305,-385.903361,-385.940064,9
38637,C1C2CC3C=CC1C3C2,0.2173,84.52,-0.2261,0.0243,0.2504,0.18856,27.769,-349.988939,-349.982782,-349.981838,-350.018918,9
38638,C1C2CC3C=CC1C3O2,1.3424,77.13,-0.235,0.0164,0.2514,0.164618,26.344,-385.916102,-385.910146,-385.909201,-385.946003,9
38639,C1C2OC3C=CC(O2)C13,2.1581,69.7,-0.2516,-0.0066,0.245,0.140313,24.876,-421.836996,-421.831335,-421.830391,-421.866653,9
38640,C1C2OC3C=CC1C3O2,1.8627,69.75,-0.2418,0.0003,0.2422,0.140561,24.778,-421.841751,-421.836071,-421.835127,-421.871469,9
38641,C1C2CC3C=CC2CC13,0.2203,84.32,-0.2253,0.0268,0.252,0.18908,27.401,-349.962185,-349.956309,-349.955364,-349.991837,9
38642,C1C2CC3C=CC2OC13,1.463,77.17,-0.225,0.0148,0.2398,0.164569,26.207,-385.887604,-385.881882,-385.880938,-385.917175,9
38643,C1C2OC3C=CC2OC13,0.1885,70.16,-0.2267,0.0018,0.2285,0.140009,24.988,-421.811109,-421.805548,-421.804604,-421.840596,9
38644,C1C2OC3CC2C=CC13,1.2634,77.06,-0.2237,0.0182,0.2419,0.16476,26.129,-385.890986,-385.885277,-385.884333,-385.920559,9
38645,C1C2OC3OC2C=CC13,2.0602,69.63,-0.2308,0.004,0.2348,0.140437,24.755,-421.817272,-421.81176,-421.810815,-421.846747,9
38646,C1C2CC3C=CCC1C23,0.2996,86.17,-0.231,0.0299,0.2609,0.186677,29.228,-349.94689,-349.940051,-349.939107,-349.977781,9
38647,C1C2CC3N=COC1C23,2.1464,74.18,-0.239,0.0253,0.2643,0.151505,26.613,-401.936244,-401.929814,-401.92887,-401.967037,9
38648,C1C2CC=CC3OC1C23,2.0055,78.54,-0.2338,0.0096,0.2434,0.162635,27.728,-385.871271,-385.864657,-385.863713,-385.90207,9
38649,C1C2OC3C=CCN1C23,1.2187,75.4,-0.2114,0.0033,0.2147,0.150863,26.812,-401.906004,-401.89954,-401.898596,-401.936676,9
38650,C1C2OC3CC=CC1C23,1.5742,79.25,-0.2323,0.0243,0.2566,0.162581,27.723,-385.873965,-385.867339,-385.866395,-385.904767,9
38651,C1C2OC=NC3CN1C23,1.0573,70.6,-0.2229,0.0162,0.2392,0.139952,25.586,-417.968188,-417.961929,-417.960985,-417.998864,9
38652,C1C2CC3C=CCC2C13,0.2547,85.7,-0.2297,0.0288,0.2585,0.187732,28.434,-349.961783,-349.955336,-349.954392,-349.992117,9
38653,C1C2CC3N=COC2C13,2.14,73.54,-0.2454,0.0216,0.267,0.152926,25.616,-401.953647,-401.94772,-401.946776,-401.983596,9
38654,C1C2NC3C2OC=NC13,2.1871,70.17,-0.2417,0.0165,0.2582,0.141474,24.933,-417.989835,-417.984008,-417.983064,-418.019746,9
38655,C1C2OC3C2CC=CC13,1.7054,78.02,-0.2303,0.0194,0.2498,0.163565,27.123,-385.883025,-385.876749,-385.875805,-385.913305,9
38656,C1C2OC3C2OC=NC13,1.1605,66.12,-0.2471,0.01,0.2571,0.128561,24.342,-437.871555,-437.865785,-437.86484,-437.901465,9
38657,C1C2OC3C=CCC2C13,1.6746,78.61,-0.2257,0.0149,0.2405,0.163352,27.149,-385.881792,-385.875538,-385.874594,-385.912005,9
38658,C1C2C3OC=NC3CN12,1.1488,69.86,-0.2377,0.0153,0.253,0.140105,25.83,-417.999386,-417.992989,-417.992045,-418.030232,9
38659,C1C2CC3C=CCC3C12,0.2992,85.4,-0.2333,0.0286,0.2619,0.18659,29.596,-349.969957,-349.96294,-349.961996,-350.001135,9
38660,C1C2CC3N=COC3C12,1.7871,73.3,-0.2456,0.0238,0.2694,0.151825,26.771,-401.965532,-401.95899,-401.958046,-401.996461,9
38661,C1C2NC2C2OC=NC12,3.0892,70.21,-0.2341,0.0315,0.2655,0.140343,25.937,-418.006189,-417.999812,-417.998868,-418.036932,9
38662,C1C2OC2C2OC=NC12,2.7235,66.49,-0.2436,0.023,0.2666,0.127554,25.133,-437.890212,-437.883926,-437.882982,-437.920933,9
38663,C1C2OC3C=CCC3C12,1.5822,78.01,-0.2272,0.0183,0.2455,0.162359,28.181,-385.889564,-385.882772,-385.881827,-385.920666,9
38664,C1C=CC2CC3OC3C12,1.7824,78.41,-0.2285,0.0307,0.2591,0.162321,28.015,-385.897757,-385.890908,-385.889964,-385.929045,9
38665,C1C2CC3C=CCCC123,0.3823,87.89,-0.2315,0.0297,0.2612,0.185687,30.518,-349.947549,-349.940256,-349.939312,-349.978898,9
38666,C1C2CC3C=CCOC123,1.1534,80.82,-0.2272,0.0208,0.248,0.161423,29.087,-385.864327,-385.857281,-385.856337,-385.895513,9
38667,C1C2CC3N=COCC123,2.1403,76.48,-0.2414,0.0286,0.27,0.150678,27.802,-401.931084,-401.924203,-401.923258,-401.962231,9
38668,C1C2NC22COC=NC12,0.8041,72.61,-0.2388,0.0223,0.2611,0.139326,26.964,-417.972792,-417.966047,-417.965102,-418.003876,9
38669,C1C2OC22CCC=CC12,1.9218,80.27,-0.2412,0.021,0.2622,0.161409,29.169,-385.871531,-385.864421,-385.863476,-385.90283,9
38670,C1C2OC22COC=NC12,1.2051,68.9,-0.2428,0.0181,0.261,0.126211,26.534,-437.850282,-437.843566,-437.842622,-437.881384,9
38671,C1C2OC3C=CCCC123,2.1065,80.19,-0.2263,0.0127,0.239,0.161485,29.127,-385.862753,-385.855657,-385.854712,-385.894018,9
38672,C1C2OC3C=CCOC123,1.5528,73.23,-0.2215,0.0043,0.2258,0.137135,27.736,-421.777117,-421.770276,-421.769332,-421.808177,9
38673,C1N2CC3N=COCC123,2.2513,72.63,-0.2361,0.0227,0.2588,0.139005,26.933,-417.968121,-417.96137,-417.960426,-417.999204,9
38674,C1C2CC1CC1OC1C2,1.6687,80.73,-0.251,0.0793,0.3303,0.186152,29.881,-387.075878,-387.068763,-387.067819,-387.106959,9
38675,C1C2CC3CC(C3)CC12,0.1511,87.54,-0.2607,0.0775,0.3382,0.210135,31.673,-351.141077,-351.133602,-351.132658,-351.172505,9
38676,C1C2CC3CC(C3)OC12,1.3916,80.7,-0.2263,0.0751,0.3014,0.185389,30.549,-387.058983,-387.051654,-387.05071,-387.090518,9
38677,C1C2CC3CC(CC12)O3,1.4241,80.53,-0.2372,0.0766,0.3138,0.186423,30.018,-387.070106,-387.062959,-387.062015,-387.10123,9
38678,C1C2CC3CC(CN12)O3,2.1463,77.61,-0.2125,0.0822,0.2947,0.17419,29.321,-403.101124,-403.094038,-403.093094,-403.132228,9
38679,C1C2CC3OC3CC1O2,0.096,73.6,-0.2428,0.0826,0.3254,0.162339,28.27,-423.005426,-422.9986,-422.997656,-423.036286,9
38680,C1C2OC3CC(C3)OC12,1.4356,74.45,-0.231,0.0767,0.3077,0.160783,29.125,-422.97657,-422.969542,-422.968597,-423.007845,9
38681,C1C2C3OC(CN12)C=C3,0.8704,74.2,-0.2142,0.0064,0.2206,0.151126,26.997,-401.91679,-401.910456,-401.909512,-401.947074,9
38682,C1C2CC3CC(C=C3)C12,0.1583,84.38,-0.2317,0.0203,0.252,0.187408,29.24,-349.957871,-349.951215,-349.950271,-349.988325,9
38683,C1C2CC3OC(C=C3)C12,1.4056,76.94,-0.2386,0.0114,0.25,0.163208,27.84,-385.878889,-385.872447,-385.871503,-385.90924,9
38684,C1C2CC3OC3C1C=C2,1.719,77.16,-0.239,0.0127,0.2517,0.163339,27.612,-385.890806,-385.884417,-385.883473,-385.921098,9
38685,C1C2NC2C2OC1C=C2,1.4766,73.63,-0.2359,0.0184,0.2542,0.151697,27.042,-401.921109,-401.914792,-401.913848,-401.951389,9
38686,C1C2OC2C2OC1C=C2,0.4972,69.75,-0.2448,0.009,0.2538,0.138831,26.307,-421.805795,-421.799566,-421.798622,-421.836038,9
38687,C1C2OC3CC(C=C3)C12,1.4194,77.17,-0.227,0.0057,0.2327,0.162965,27.966,-385.872584,-385.866156,-385.865212,-385.902872,9
38688,C1C2OC3OC(C=C3)C12,1.8331,69.55,-0.2379,-0.0022,0.2357,0.138855,26.471,-421.79906,-421.792878,-421.791934,-421.829214,9
38689,C1C2CC3CC(CC13)C2,0.0071,86.27,-0.2862,0.0785,0.3647,0.213223,28.575,-351.203753,-351.197574,-351.19663,-351.23369,9
38690,C1C2CC3CC(CC13)O2,1.3833,79.33,-0.2355,0.0798,0.3153,0.189239,27.201,-387.122455,-387.116521,-387.115577,-387.152231,9
38691,C1C2CC3CC(O2)C1O3,0.2938,72.22,-0.2423,0.0856,0.3279,0.164813,25.934,-423.056921,-423.051136,-423.050192,-423.086637,9
38692,C1C2CC3CC1C(O2)O3,2.455,71.63,-0.2462,0.0805,0.3267,0.165151,25.752,-423.061691,-423.055949,-423.055005,-423.091389,9
38693,C1C2CC3OC(C2)OC13,1.9282,71.91,-0.2486,0.0818,0.3304,0.164925,25.771,-423.060364,-423.054613,-423.053669,-423.090067,9
38694,C1C2CC3OC(CC13)C2,1.4519,79.18,-0.2362,0.0804,0.3166,0.188938,27.317,-387.130921,-387.12492,-387.123976,-387.160762,9
38695,C1C2CC3OC(CC13)O2,2.0522,71.95,-0.2468,0.0829,0.3297,0.165065,25.791,-423.055227,-423.049509,-423.048565,-423.084883,9
38696,C1C2OC3CN1CC2O3,1.0774,68.44,-0.2092,0.0898,0.2991,0.153372,24.817,-439.087365,-439.081789,-439.080845,-439.116946,9
38697,C1C2CC3CC12C=CC3,0.2806,86.31,-0.212,0.0243,0.2364,0.186452,29.825,-349.945108,-349.938304,-349.93736,-349.975667,9
38698,C1C2CC3CC12N=CO3,2.1001,74.49,-0.2199,0.0165,0.2364,0.151384,27.057,-401.930643,-401.924367,-401.923423,-401.960794,9
38699,C1C2CC3CC=CC12O3,1.4928,79.2,-0.2186,0.0153,0.2338,0.162084,28.533,-385.87179,-385.865143,-385.864199,-385.90233,9
38700,C1C2NC22CC1CC=C2,1.8972,82.11,-0.2159,0.0189,0.2348,0.174914,29.087,-365.981152,-365.974479,-365.973535,-366.011624,9
38701,C1C2OC22CC1CC=C2,2.2489,78.14,-0.2286,0.0113,0.2399,0.161863,28.552,-385.859797,-385.853185,-385.852241,-385.890245,9
38702,C1C2OC3CC12C=CC3,1.3434,78.87,-0.2182,0.0157,0.234,0.162242,28.415,-385.862713,-385.856163,-385.855219,-385.893079,9
38703,C1C2OC3CC12N=CO3,1.2267,66.77,-0.2327,0.004,0.2366,0.127258,25.537,-437.849674,-437.843677,-437.842733,-437.879634,9
38704,C1C2OC3CC=CC12O3,1.6197,71.64,-0.2265,0.0044,0.2309,0.137806,27.059,-421.791841,-421.785473,-421.784528,-421.822143,9
38705,C1C2CC3CC12CC=C3,0.1006,86.02,-0.2356,0.0244,0.2601,0.18685,29.542,-349.951411,-349.944737,-349.943793,-349.981786,9
38706,C1C2CC3CC12OC=N3,1.7294,74.19,-0.237,0.0164,0.2534,0.151421,27.005,-401.92961,-401.923371,-401.922427,-401.959709,9
38707,C1C2CC3OC12CC=C3,1.4887,78.92,-0.242,0.0174,0.2595,0.162437,28.258,-385.878878,-385.872377,-385.871433,-385.909181,9
38708,C1C2OC22CC1C=CC2,2.0226,78.17,-0.2472,0.012,0.2592,0.162462,28.184,-385.868533,-385.86208,-385.861136,-385.898775,9
38709,C1C2OC3CC12CC=C3,1.7144,78.45,-0.2325,0.0063,0.2389,0.16264,28.136,-385.866115,-385.859675,-385.85873,-385.89634,9
38710,C1C2OC3OC12CC=C3,1.9883,71.21,-0.2393,0.0016,0.2408,0.138169,26.805,-421.796234,-421.789981,-421.789037,-421.826373,9
38711,C1C2CC3CC12CCC3,0.2761,87.84,-0.2351,0.0777,0.3128,0.210738,31.114,-351.156778,-351.149706,-351.148762,-351.187556,9
38712,C1C2CC3CC12CCO3,1.1791,81.16,-0.2359,0.0799,0.3159,0.186565,29.726,-387.072717,-387.065868,-387.064924,-387.103353,9
38713,C1C2CC3CC12COC3,1.1658,81.13,-0.2377,0.0842,0.3219,0.186637,29.563,-387.071127,-387.064267,-387.063323,-387.101804,9
38714,C1C2CC3CC12OCC3,1.3915,80.64,-0.2323,0.0793,0.3116,0.186538,29.699,-387.070649,-387.063842,-387.062898,-387.101235,9
38715,C1C2CC3CC12OCO3,1.5227,73.66,-0.2428,0.0793,0.3222,0.162621,28.154,-422.990293,-422.983774,-422.98283,-423.020668,9
38716,C1C2CC3CCCC12O3,1.4849,80.89,-0.239,0.078,0.317,0.186387,29.84,-387.087478,-387.080573,-387.079629,-387.118185,9
38717,C1C2CC3COCC12O3,0.9164,74.16,-0.2366,0.087,0.3236,0.162227,28.317,-422.999573,-422.992876,-422.991932,-423.030177,9
38718,C1C2CC3OC12CCO3,1.9219,73.85,-0.2481,0.0799,0.3279,0.162415,28.254,-423.009167,-423.002532,-423.001587,-423.039708,9
38719,C1C2NC22CC1COC2,2.3099,77.24,-0.2314,0.0775,0.3088,0.175016,28.877,-403.106694,-403.09994,-403.098996,-403.137321,9
38720,C1C2NC22CC1OCC2,0.8416,77.24,-0.2296,0.0804,0.3101,0.175008,29.015,-403.109306,-403.102569,-403.101625,-403.13989,9
38721,C1C2OC22CC1CCC2,2.2387,80.02,-0.2502,0.074,0.3242,0.186342,29.785,-387.074695,-387.06782,-387.066876,-387.105378,9
38722,C1C2OC22CC1COC2,1.7828,73.4,-0.247,0.0687,0.3157,0.162048,28.33,-422.984947,-422.978251,-422.977307,-423.015564,9
38723,C1C2OC22CC1OCC2,0.9378,73.48,-0.2528,0.073,0.3258,0.162065,28.435,-422.988487,-422.981825,-422.98088,-423.019037,9
38724,C1C2OC3CC12CCC3,1.6108,80.51,-0.2281,0.0782,0.3063,0.186616,29.707,-387.074021,-387.067158,-387.066214,-387.104705,9
38725,C1C2OC3CC12CCO3,2.2559,73.55,-0.2385,0.0772,0.3157,0.162612,28.184,-422.995692,-422.989063,-422.988119,-423.026261,9
38726,C1C2OC3CC12COC3,1.608,73.84,-0.2329,0.082,0.3149,0.162298,28.23,-422.986712,-422.980013,-422.979069,-423.017368,9
38727,C1C2OC3CC12OCC3,1.319,73.34,-0.2221,0.0808,0.3029,0.161993,28.519,-422.984921,-422.978245,-422.977301,-423.015502,9
38728,C1C2OC3CCCC12O3,1.8235,73.5,-0.2376,0.0807,0.3183,0.162186,28.357,-423.00731,-423.000637,-422.999693,-423.037897,9
38729,C1C2OC3COCC12O3,0.8808,66.78,-0.2418,0.0824,0.3242,0.137938,26.841,-458.917511,-458.91104,-458.910096,-458.948002,9
38730,C1N2CC3CC12CCO3,1.5184,77.87,-0.2277,0.0866,0.3144,0.174581,28.944,-403.114652,-403.107941,-403.106997,-403.145168,9
38731,C1N2CC3CC12COC3,2.3076,78.04,-0.2278,0.0819,0.3097,0.174501,28.792,-403.109963,-403.10319,-403.102246,-403.140618,9
38732,C1C2CC3CC1C1C2C31,0.1511,82.46,-0.2609,0.0858,0.3466,0.189055,26.649,-349.985107,-349.979416,-349.978472,-350.014608,9
38733,C1C2CC3CC1C1C2N31,1.6317,78.7,-0.223,0.0869,0.31,0.177523,25.711,-366.027787,-366.022204,-366.02126,-366.057244,9
38734,C1C2CC3OC1C1C2C31,1.5794,75.22,-0.2372,0.0838,0.321,0.165023,25.155,-385.909383,-385.903946,-385.903002,-385.938738,9
38735,C1C2OC3CC1N1C2C31,0.2959,71.61,-0.23,0.0903,0.3202,0.153311,24.302,-401.950366,-401.945019,-401.944075,-401.979685,9
38736,C1C2OC3CN1C1C2C31,1.1554,71.71,-0.2088,0.0915,0.3003,0.153418,24.193,-401.939451,-401.934175,-401.93323,-401.9687,9
38737,C1C2OC3OC1C1C2C31,2.4282,67.61,-0.2443,0.0795,0.3238,0.141122,23.558,-421.837759,-421.832601,-421.831656,-421.866954,9
38738,C1C2CC3CC1C2C=C3,0.1316,84.87,-0.2335,0.0253,0.2588,0.188335,28.093,-349.972947,-349.966747,-349.965803,-350.002884,9
38739,C1C2CC3OC1C2C=C3,1.3884,77.92,-0.2325,0.0134,0.2459,0.163899,26.881,-385.892035,-385.886023,-385.885079,-385.921851,9
38740,C1C2OC3CC1C=CC23,1.5516,77.28,-0.235,0.0149,0.2499,0.164287,26.618,-385.899117,-385.89316,-385.892215,-385.928921,9
38741,C1C2OC3CN1C2C=C3,0.5147,74.7,-0.2078,0.0004,0.2082,0.152055,26.096,-401.918199,-401.91231,-401.911366,-401.94793,9
38742,C1C2OC3OC1C2C=C3,1.7369,70.72,-0.2409,0.0037,0.2446,0.139655,25.51,-421.815875,-421.810093,-421.809149,-421.845543,9
38743,C1C2CC3CC2C1C=C3,0.2908,85.06,-0.2284,0.0253,0.2537,0.187991,28.313,-349.973159,-349.966818,-349.965874,-350.003282,9
38744,C1C2CC3OC2C1C=C3,1.3435,77.5,-0.2361,0.0146,0.2507,0.163976,26.848,-385.897312,-385.891198,-385.890253,-385.927331,9
38745,C1C2OC3C=CC1CC23,1.8799,77.39,-0.2303,0.0048,0.2352,0.164011,26.781,-385.897188,-385.891105,-385.890161,-385.927156,9
38746,C1C2OC3C=CC1OC23,0.7397,70.04,-0.2398,-0.0065,0.2333,0.139901,25.324,-421.819789,-421.813935,-421.812991,-421.849643,9
38747,C1C2OC3CC2C1C=C3,1.5711,77.89,-0.2309,0.0115,0.2423,0.163729,26.958,-385.894884,-385.888771,-385.887827,-385.924858,9
38748,C1C2OC3OC2C1C=C3,1.6276,70.24,-0.2396,0.002,0.2416,0.139724,25.404,-421.821772,-421.815908,-421.814964,-421.85162,9
38749,C1C2CC3CC2C1CC3,0.1434,86.46,-0.2711,0.0742,0.3454,0.211706,29.825,-351.18052,-351.173796,-351.172852,-351.211051,9
38750,C1C2CC3CC2C1CO3,1.4606,79.93,-0.2365,0.0763,0.3129,0.187488,28.381,-387.101639,-387.09516,-387.094216,-387.131994,9
38751,C1C2CC3CC2C1OC3,1.3469,79.7,-0.2334,0.0718,0.3052,0.187517,28.4,-387.100785,-387.094287,-387.093343,-387.13117,9
38752,C1C2CC3CCC1C2O3,1.2496,79.13,-0.2362,0.0737,0.3099,0.187864,28.323,-387.107085,-387.10058,-387.099635,-387.137541,9
38753,C1C2CC3COC1C2O3,1.8485,72.51,-0.229,0.0664,0.2954,0.163583,26.861,-423.022316,-423.01601,-423.015066,-423.052717,9
38754,C1C2CC3OC2C1CO3,1.7055,72.42,-0.245,0.0757,0.3207,0.163846,26.713,-423.033846,-423.027634,-423.02669,-423.064079,9
38755,C1C2CCC3CC2C1O3,1.5236,79.71,-0.2377,0.0772,0.3149,0.187509,28.477,-387.107497,-387.100986,-387.100041,-387.137895,9
38756,C1C2CCC3OC1C2O3,1.5716,72.28,-0.2481,0.0761,0.3242,0.16369,26.858,-423.036359,-423.03009,-423.029146,-423.066667,9
38757,C1C2COC3CC2C1O3,2.4959,72.7,-0.2508,0.0781,0.3289,0.163698,26.768,-423.0344,-423.028213,-423.027269,-423.064576,9
38758,C1C2NCC3OC1C2O3,1.8338,69.2,-0.2165,0.0712,0.2877,0.151939,26.473,-439.070992,-439.064761,-439.063817,-439.101291,9
38759,C1C2OC3CC2C1OC3,1.0765,72.9,-0.2371,0.0752,0.3124,0.163382,26.994,-423.025979,-423.019737,-423.018793,-423.056173,9
38760,C1C2OC3CCC1CC23,1.7185,79.4,-0.2368,0.0785,0.3153,0.187786,28.245,-387.110648,-387.104165,-387.10322,-387.141061,9
38761,C1C2OC3CCC1OC23,0.5085,72.24,-0.2458,0.0811,0.3269,0.163806,26.771,-423.035698,-423.029419,-423.028475,-423.06606,9
38762,C1C2OC3COC1C2O3,1.1064,65.63,-0.2382,0.065,0.3033,0.139322,25.426,-458.949973,-458.943917,-458.942973,-458.980174,9
38763,C1C2OC3COC1CC23,2.3351,72.82,-0.2433,0.0802,0.3235,0.163449,26.841,-423.028095,-423.021848,-423.020903,-423.058328,9
38764,C1C2OC3COC1OC23,1.2746,65.47,-0.2534,0.0795,0.3329,0.139562,25.256,-458.958451,-458.952434,-458.95149,-458.988612,9
38765,C1C2C=CC3NC3CN12,0.9215,80.89,-0.2217,0.0077,0.2293,0.16269,29.205,-382.015436,-382.008386,-382.007441,-382.046526,9
38766,C1C2C=CC3OC3CN12,1.7348,76.64,-0.2305,-0.003,0.2274,0.149845,28.491,-401.897326,-401.890354,-401.88941,-401.928402,9
38767,C1C2CC3CC3C=CC12,0.3704,87.98,-0.2313,0.021,0.2523,0.185828,31.017,-349.940561,-349.933197,-349.932253,-349.971897,9
38768,C1C2CC3NC3C=CC12,1.5963,84.22,-0.2392,0.016,0.2552,0.17453,30.17,-365.981982,-365.974761,-365.973817,-366.013237,9
38769,C1C2CC3OC3C=CC12,2.1367,79.89,-0.2467,0.006,0.2528,0.161722,29.451,-385.864786,-385.857646,-385.856702,-385.896024,9
38770,C1C2NC2C=CC2NC12,2.9188,80.45,-0.2429,0.0114,0.2543,0.163189,29.332,-382.0228,-382.015726,-382.014782,-382.053956,9
38771,C1C2NC2C=CC2OC12,3.0259,76.15,-0.2514,0.0015,0.2529,0.15038,28.613,-401.905375,-401.898382,-401.897437,-401.936515,9
38772,C1C2OC2C=CC2OC12,2.1401,71.95,-0.261,-0.0089,0.2521,0.137564,27.891,-421.787438,-421.780526,-421.779582,-421.81856,9
38773,C1C2OC3CC3C=CC12,1.0886,81.43,-0.2268,0.0185,0.2453,0.161241,29.614,-385.859038,-385.851915,-385.850971,-385.8902,9
38774,C1C2C3C4NC4CC1N23,1.8829,76.83,-0.2199,0.0651,0.285,0.164161,27.403,-382.008716,-382.002355,-382.001411,-382.038994,9
38775,C1C2C3C4OC(CN12)C34,1.7652,73.37,-0.2195,0.0779,0.2974,0.150948,26.714,-401.878812,-401.872582,-401.871638,-401.908995,9
38776,C1C2C3C4OC4CC1C23,1.8999,76.66,-0.2449,0.081,0.3259,0.162964,27.439,-385.853293,-385.846937,-385.845992,-385.883574,9
38777,C1C2C3C4OC4CC1N23,0.5825,72.98,-0.2307,0.0697,0.3004,0.151303,26.644,-401.894286,-401.888018,-401.887073,-401.924526,9
38778,C1C2CC3CC4C(C12)C34,0.3843,83.77,-0.2406,0.078,0.3187,0.187071,29.152,-349.92061,-349.913953,-349.913009,-349.951122,9
38779,C1C2CC3NC3C3C2N13,2.8493,76.77,-0.2179,0.0639,0.2818,0.164111,27.36,-382.00263,-381.9963,-381.995356,-382.032879,9
38780,C1C2CC3OC3C3C2N13,2.7446,72.91,-0.2292,0.067,0.2962,0.151242,26.614,-401.887846,-401.881604,-401.88066,-401.91806,9
38781,C1C2CC3OC4C(C12)C34,1.6611,76.5,-0.2253,0.0813,0.3066,0.162811,27.596,-385.845143,-385.838779,-385.837835,-385.875418,9
38782,C1C2CC3OC4C3C4N12,1.3987,73.29,-0.2096,0.0763,0.2859,0.150797,26.771,-401.878583,-401.872326,-401.871381,-401.908789,9
38783,C1C2OC2C2C3OC1C23,3.1866,69.58,-0.2268,0.0751,0.302,0.138369,26.061,-421.768755,-421.762594,-421.761649,-421.798956,9
38784,C1C2OC3CC4C(C12)C34,1.374,76.63,-0.2231,0.0738,0.2969,0.162693,27.856,-385.837455,-385.831031,-385.830087,-385.867807,9
38785,C1C2OC3CC4C3N4C12,0.6741,73.53,-0.2117,0.0754,0.2871,0.150448,27.116,-401.8707,-401.864389,-401.863445,-401.90096,9
38786,C1C2OC3CN4C(C12)C34,0.982,72.94,-0.2246,0.0674,0.292,0.150872,27.093,-401.871731,-401.865394,-401.864449,-401.90205,9
38787,C1C2CC3CC4C1C2C34,0.1686,83.26,-0.2503,0.0763,0.3267,0.187368,27.512,-349.928821,-349.922766,-349.921822,-349.95869,9
38788,C1C2CC3OC4C1C2C34,1.6775,76.12,-0.2393,0.0702,0.3094,0.163491,25.875,-385.857233,-385.851455,-385.850511,-385.886933,9
38789,C1C2CC3OC4C1N2C34,0.469,72.41,-0.2183,0.0601,0.2784,0.151967,24.946,-401.897453,-401.891784,-401.89084,-401.927111,9
38790,C1C2OC3C4OC1C4C23,2.9157,68.98,-0.2369,0.053,0.29,0.1394,24.285,-421.778276,-421.772753,-421.771809,-421.807835,9
38791,C1C2OC3CC4C1C2C34,1.4257,76.24,-0.2377,0.0733,0.311,0.163331,26.049,-385.853842,-385.848045,-385.847101,-385.883544,9
38792,C1C2OC3CN4C1C2C34,0.8268,72.77,-0.214,0.0708,0.2848,0.151719,25.128,-401.887698,-401.882052,-401.881107,-401.917291,9
38793,C1C2C3C4CN1C2C3O4,2.2069,73.09,-0.2061,0.0656,0.2716,0.151887,25.007,-401.867054,-401.861415,-401.860471,-401.896681,9
38794,C1C2CC3CC4C2C1C34,0.0115,84.15,-0.2506,0.0873,0.338,0.187625,27.353,-349.914624,-349.908593,-349.907649,-349.944508,9
38795,C1C2CC3OC4C2C1C34,1.6276,76.43,-0.2301,0.078,0.3081,0.163686,25.819,-385.841188,-385.835428,-385.834484,-385.870897,9
38796,C1C2CC3OC4C2N1C34,1.3297,72.71,-0.2163,0.0593,0.2756,0.152026,24.924,-401.874977,-401.869348,-401.868404,-401.904607,9
38797,C1C2CN3CC4C3C1N24,0.2873,77.21,-0.197,0.0785,0.2754,0.16408,25.763,-381.977316,-381.971508,-381.970564,-382.007059,9
38798,C1C2OC3C2C2OC1C32,0.714,68.74,-0.2401,0.0648,0.3049,0.139661,24.314,-421.765901,-421.760401,-421.759457,-421.795451,9
38799,C1C2OC3CC4C2C1C34,1.387,77.32,-0.2282,0.0819,0.3102,0.163077,26.221,-385.836598,-385.830723,-385.829779,-385.866377,9
38800,C1C2OC3CN4C2C1C34,0.749,73.52,-0.2084,0.0698,0.2782,0.151472,25.326,-401.87051,-401.86476,-401.863816,-401.900218,9
38801,C1C2CC3CC=CC2C13,0.1464,86.05,-0.2308,0.0226,0.2534,0.187881,28.321,-349.96553,-349.959169,-349.958225,-349.99571,9
38802,C1C2CC3OC=NC2C13,2.0456,73.71,-0.2437,0.018,0.2617,0.152906,25.602,-401.954804,-401.948906,-401.947961,-401.984696,9
38803,C1C2NC3C2N=COC13,0.8087,70.04,-0.227,0.0116,0.2386,0.141485,24.922,-417.990433,-417.984633,-417.983688,-418.020286,9
38804,C1C2OC3C2C=CCC13,1.7587,78.1,-0.2398,0.0118,0.2516,0.163648,27.05,-385.885773,-385.879572,-385.878628,-385.915909,9
38805,C1C2OC3C2N=COC13,1.175,66.04,-0.2421,0.0056,0.2478,0.128604,24.305,-437.872165,-437.866431,-437.865487,-437.902005,9
38806,C1C2OC3CC=CC2C13,1.3899,79.21,-0.2265,0.0188,0.2454,0.163468,27.05,-385.887028,-385.880838,-385.879894,-385.917133,9
38807,C1C2OC3OC=NC2C13,2.2837,66.65,-0.2468,0.009,0.2558,0.128601,24.203,-437.879968,-437.874282,-437.873338,-437.909742,9
38808,C1C2C3N=COC3CN12,1.0684,69.82,-0.2376,0.0159,0.2535,0.139983,25.867,-417.999398,-417.992977,-417.992033,-418.030319,9
38809,C1C2CC3CC=CC3C12,0.2667,85.01,-0.2347,0.0306,0.2653,0.186763,29.536,-349.968462,-349.961462,-349.960518,-349.999648,9
38810,C1C2CC3OC=NC3C12,1.8172,73.26,-0.2481,0.0243,0.2723,0.151681,26.815,-401.964884,-401.958319,-401.957375,-401.995879,9
38811,C1C2NC2C2N=COC12,2.7275,70.24,-0.2365,0.0311,0.2676,0.140272,25.966,-418.006721,-418.000335,-417.999391,-418.037481,9
38812,C1C2OC2C2N=COC12,2.9322,66.5,-0.2458,0.0223,0.2681,0.1275,25.158,-437.89107,-437.884775,-437.88383,-437.92181,9
38813,C1C2OC3CC=CC3C12,1.3366,78.78,-0.231,0.0247,0.2557,0.162073,28.216,-385.890116,-385.883258,-385.882314,-385.921527,9
38814,C1C2OC3OC=NC3C12,1.2189,66.21,-0.2567,0.016,0.2727,0.127354,25.346,-437.889155,-437.882827,-437.881883,-437.920117,9
38815,C1C=CC2C3NC3CN12,1.6424,79.36,-0.1961,0.0299,0.2261,0.163145,28.008,-382.047328,-382.040521,-382.039577,-382.078468,9
38816,C1C=CC2C3OC3CC12,1.7057,78.15,-0.2334,0.0272,0.2606,0.162569,27.929,-385.897393,-385.890644,-385.8897,-385.928383,9
38817,C1C=CC2C3OC3CN12,0.8794,75.52,-0.2038,0.0219,0.2258,0.150426,27.164,-401.931975,-401.925274,-401.92433,-401.963089,9
38818,C1C2CC3CC=CCC123,0.1721,87.23,-0.2342,0.0333,0.2674,0.185443,30.566,-349.942277,-349.934818,-349.933874,-349.974343,9
38819,C1C2CC3CN=COC123,1.9256,76.08,-0.2376,0.0235,0.2611,0.150429,27.884,-401.927462,-401.920546,-401.919602,-401.958825,9
38820,C1C2CC3OC=NCC123,2.0972,76.01,-0.2452,0.0323,0.2775,0.150419,27.881,-401.931329,-401.924393,-401.923449,-401.962647,9
38821,C1C2NC22CN=COC12,2.2553,72.31,-0.246,0.0266,0.2726,0.139006,27.058,-417.973041,-417.966252,-417.965308,-418.004261,9
38822,C1C2NC3CN=COC123,1.119,72.32,-0.2174,0.017,0.2344,0.138873,27.313,-417.959501,-417.95268,-417.951736,-417.990804,9
38823,C1C2OC22CC=CCC12,1.8109,79.66,-0.2408,0.0241,0.2648,0.161156,29.234,-385.868553,-385.86135,-385.860406,-385.900214,9
38824,C1C2OC22CN=COC12,1.3983,68.54,-0.2499,0.0208,0.2707,0.126043,26.564,-437.852223,-437.845497,-437.844552,-437.883386,9
38825,C1C2OC3CC=CCC123,1.6708,79.83,-0.2288,0.028,0.2568,0.161147,29.199,-385.86146,-385.85419,-385.853246,-385.893747,9
38826,C1C2OC3CN=COC123,1.4137,68.77,-0.2347,0.0163,0.2511,0.125941,26.596,-437.841189,-437.834433,-437.833489,-437.872639,9
38827,C1N2CC3OC=NCC123,2.6358,72.21,-0.2369,0.0265,0.2634,0.138729,27.025,-417.967807,-417.961014,-417.960069,-417.999031,9
38828,C1C2C3CC(CO3)CN12,1.333,76.63,-0.2191,0.08,0.299,0.175297,28.321,-403.129959,-403.123262,-403.122317,-403.160688,9
38829,C1C2C3CCC(CN12)O3,2.0134,76.05,-0.2186,0.073,0.2917,0.175519,28.397,-403.128374,-403.121689,-403.120744,-403.159061,9
38830,C1C2C3COC(C3)CN12,1.4635,76.6,-0.2192,0.0846,0.3038,0.175576,28.2,-403.129866,-403.123253,-403.122309,-403.160456,9
38831,C1C2C3COC(CN12)O3,1.3893,69.38,-0.2267,0.0796,0.3064,0.151469,26.729,-439.05607,-439.049667,-439.048723,-439.086558,9
38832,C1C2C3OCC(CN12)O3,1.3163,69.32,-0.2263,0.0781,0.3045,0.151314,26.798,-439.05564,-439.049161,-439.048216,-439.08629,9
38833,C1C2CC3CC(CO3)C12,1.5866,79.74,-0.2398,0.0789,0.3187,0.187515,29.02,-387.096256,-387.089543,-387.088599,-387.126896,9
38834,C1C2CC3CC(CO3)N12,0.7411,76.67,-0.2201,0.0854,0.3055,0.175525,28.211,-403.130737,-403.124145,-403.123201,-403.161292,9
38835,C1C2CC3CCC(C3)C12,0.2049,86.4,-0.2552,0.074,0.3292,0.211434,30.659,-351.170762,-351.163758,-351.162814,-351.20162,9
38836,C1C2CC3CCC(O3)C12,1.2347,79.09,-0.2421,0.072,0.314,0.187519,29.19,-387.096307,-387.089528,-387.088584,-387.127049,9
38837,C1C2CC3COC(C3)C12,1.6168,79.74,-0.242,0.0762,0.3182,0.187148,29.188,-387.096412,-387.089583,-387.088638,-387.127249,9
38838,C1C2CC3COC(O3)C12,1.5386,72.32,-0.2515,0.0744,0.3259,0.16327,27.627,-423.023998,-423.017392,-423.016448,-423.054765,9
38839,C1C2CC3OCC(O3)C12,1.3697,72.44,-0.2489,0.0775,0.3264,0.163464,27.543,-423.024708,-423.018204,-423.01726,-423.055255,9
38840,C1C2OC3CC(CO3)C12,2.5394,72.47,-0.2375,0.0786,0.3161,0.163207,27.645,-423.020488,-423.01401,-423.013066,-423.051015,9
38841,C1C2OC3CCC(C3)C12,1.4391,79.63,-0.2243,0.0745,0.2988,0.186757,29.514,-387.089393,-387.082541,-387.081597,-387.120241,9
38842,C1C2OC3CCC(O3)C12,1.7572,72.1,-0.2346,0.0728,0.3075,0.163025,27.881,-423.020222,-423.013622,-423.012677,-423.050975,9
38843,C1C2OC3COC(C3)C12,1.4033,72.95,-0.2303,0.0799,0.3102,0.162604,27.949,-423.013003,-423.0064,-423.005456,-423.043662,9
38844,C1CC2CC1CC1OC21,1.8124,79.5,-0.2566,0.0787,0.3353,0.18717,29.105,-387.1055,-387.098621,-387.097677,-387.136486,9
38845,C1CC2OC1CC1NC21,2.7466,76.48,-0.2361,0.0715,0.3077,0.175799,28.419,-403.143138,-403.13637,-403.135426,-403.174085,9
38846,C1CC2OC1CC1OC21,2.8823,72.48,-0.2507,0.0772,0.3279,0.162966,27.676,-423.027718,-423.021024,-423.02008,-423.058663,9
38847,C1OC2CC1C1OC1C2,0.6556,72.85,-0.2449,0.0858,0.3307,0.163091,27.566,-423.028672,-423.022079,-423.021134,-423.059362,9
38848,C1OC2CC1CC1NC21,1.3773,76.42,-0.2368,0.0717,0.3085,0.175955,28.313,-403.14221,-403.135509,-403.134564,-403.172999,9
38849,C1OC2CC1CC1OC21,1.5746,72.43,-0.2419,0.0792,0.321,0.163079,27.607,-423.02599,-423.019354,-423.01841,-423.05679,9
38850,C1OC2CC3NC3C1O2,2.4456,69.75,-0.2452,0.0697,0.3149,0.151711,26.809,-439.06933,-439.062849,-439.061904,-439.099983,9
38851,C1OC2CC3OC3C1O2,1.7414,65.82,-0.256,0.0867,0.3427,0.138894,26.055,-458.953173,-458.946778,-458.945834,-458.983798,9
38852,C1OC2OC1CC1NC21,2.4848,69.27,-0.2427,0.0701,0.3127,0.151889,26.751,-439.067967,-439.061497,-439.060552,-439.098638,9
38853,C1OC2OC1CC1OC21,2.4864,65.27,-0.2538,0.0756,0.3295,0.139005,26.04,-458.951012,-458.944613,-458.943669,-458.981676,9
38854,C1C2CC3CC1C2CO3,1.4464,80.03,-0.2301,0.0792,0.3092,0.187847,28.166,-387.100821,-387.094352,-387.093408,-387.131206,9
38855,C1C2CC3CCC2C1C3,0.1472,86.78,-0.2644,0.0754,0.3397,0.212115,29.557,-351.179488,-351.172793,-351.171849,-351.210046,9
38856,C1C2CC3CCC2C1O3,1.4521,79.94,-0.2291,0.0774,0.3064,0.187806,28.342,-387.10126,-387.094754,-387.093809,-387.131686,9
38857,C1C2CC3COC2C1C3,1.3914,79.82,-0.2293,0.0783,0.3076,0.188109,28.019,-387.10194,-387.095524,-387.09458,-387.132279,9
38858,C1C2CC3COC2C1O3,1.2699,73.02,-0.2356,0.0802,0.3159,0.163784,26.787,-423.021328,-423.015113,-423.014169,-423.051512,9
38859,C1C2CC3OCC2C1O3,2.2882,72.88,-0.2417,0.0793,0.321,0.163774,26.737,-423.027381,-423.021158,-423.020214,-423.057606,9
38860,C1C2OC3CCC2C1O3,1.8444,72.89,-0.2378,0.0819,0.3196,0.163681,26.947,-423.027357,-423.021072,-423.020128,-423.05765,9
38861,C1C2OC3CCC2N1C3,0.7784,76.53,-0.2046,0.0805,0.2851,0.176102,27.488,-403.12876,-403.122413,-403.121469,-403.159039,9
38862,C1C2OC3CN1C2CO3,1.2384,69.46,-0.2136,0.0877,0.3014,0.152062,25.868,-439.053885,-439.047829,-439.046885,-439.083959,9
38863,C1C2OC3CNC2C1O3,1.8404,69.56,-0.2123,0.0735,0.2858,0.152201,26.471,-439.065542,-439.059374,-439.05843,-439.095678,9
38864,C1C2OC3COC2C1O3,0.8792,66.0,-0.2442,0.0788,0.323,0.13955,25.404,-458.94497,-458.938979,-458.938035,-458.97501,9
38865,C1CC2CC3OC(C2)C13,1.8136,79.26,-0.2308,0.0754,0.3063,0.188036,28.154,-387.105699,-387.099218,-387.098274,-387.136157,9
38866,C1CN2CC3OC(C2)C13,1.9454,75.86,-0.1983,0.0755,0.2739,0.176475,27.21,-403.13441,-403.128143,-403.127199,-403.164659,9
38867,C1OC2C3CC1CC2O3,1.4329,72.48,-0.2392,0.0799,0.3191,0.163988,26.602,-423.026563,-423.020372,-423.019428,-423.056776,9
38868,C1OC2CC3OC(C2)C13,0.7085,72.58,-0.2396,0.0799,0.3195,0.163749,26.745,-423.02579,-423.019547,-423.018603,-423.056059,9
38869,C1C2CC3CCC2CC13,0.0239,86.03,-0.2752,0.0848,0.3599,0.213276,28.651,-351.180042,-351.173896,-351.172951,-351.209938,9
38870,C1C2CC3OC2CCC13,1.3935,79.12,-0.2339,0.0853,0.3192,0.188923,27.391,-387.109697,-387.103695,-387.10275,-387.139537,9
38871,C1C2CC3OC2OCC13,2.1743,71.92,-0.2423,0.087,0.3293,0.165081,25.71,-423.035349,-423.029651,-423.028707,-423.064999,9
38872,C1C2CC3OCC2CC13,1.4409,79.09,-0.2342,0.0877,0.3219,0.189163,27.14,-387.100445,-387.094548,-387.093604,-387.130194,9
38873,C1C2CC3OCC2OC13,2.1734,72.27,-0.2312,0.0846,0.3158,0.164671,25.891,-423.024307,-423.018546,-423.017602,-423.054011,9
38874,C1C2CCC3CC2OC13,1.5469,78.6,-0.2428,0.0842,0.327,0.188972,27.428,-387.107983,-387.10198,-387.101036,-387.137828,9
38875,C1C2CCC3OC2OC13,2.1207,71.45,-0.2511,0.0841,0.3353,0.164899,25.922,-423.039306,-423.033514,-423.03257,-423.069056,9
38876,C1C2CN3CC2OCC13,0.8617,75.51,-0.2216,0.0907,0.3123,0.177672,26.214,-403.128788,-403.123055,-403.122111,-403.15843,9
38877,C1C2COC3CC2OC13,0.9764,71.81,-0.2373,0.0881,0.3254,0.164825,25.903,-423.027441,-423.021696,-423.020752,-423.057129,9
38878,C1C2NC3COC2OC13,1.0488,68.51,-0.2225,0.0888,0.3113,0.153596,25.092,-439.076671,-439.071053,-439.070109,-439.106282,9
38879,C1C2NCC3OC2OC13,2.7811,68.23,-0.219,0.0746,0.2937,0.153199,25.407,-439.072431,-439.066726,-439.065782,-439.102115,9
38880,C1C2OC3CCC2OC13,0.237,72.27,-0.2351,0.0904,0.3255,0.164401,26.169,-423.037173,-423.031304,-423.03036,-423.066972,9
38881,C1C2OC3OC2COC13,1.9012,64.72,-0.2429,0.0817,0.3246,0.140534,24.451,-458.953197,-458.947638,-458.946693,-458.982816,9
38882,C1C2OC3OCC2OC13,1.7747,65.19,-0.2414,0.088,0.3294,0.140465,24.476,-458.957331,-458.951766,-458.950822,-458.986939,9
38883,C1C2C=C3COC3CN12,1.9492,77.79,-0.2218,0.004,0.2258,0.150012,27.968,-401.891524,-401.884618,-401.883674,-401.922676,9
38884,C1C2CC3CCC3=CC12,0.3458,89.02,-0.2218,0.0237,0.2455,0.185672,30.621,-349.94389,-349.936523,-349.935579,-349.975478,9
38885,C1C2CC3COC3=NC12,3.6687,76.02,-0.2299,0.0255,0.2554,0.150889,27.773,-401.9324,-401.925585,-401.924641,-401.963482,9
38886,C1C2CC3OCC3=CC12,1.6914,81.13,-0.2322,0.0123,0.2445,0.161897,28.897,-385.861276,-385.854215,-385.853271,-385.89257,9
38887,C1C2NC3COC3=NC12,4.0686,73.0,-0.2287,0.0203,0.249,0.139175,27.352,-417.967079,-417.960355,-417.95941,-417.998046,9
38888,C1C2OC3CCC3=CC12,1.0362,82.11,-0.2268,0.0133,0.2401,0.161309,29.207,-385.861507,-385.854405,-385.853461,-385.892825,9
38889,C1C2OC3CNC3=NC12,1.4142,73.8,-0.2178,0.0204,0.2382,0.138824,27.481,-417.967696,-417.960958,-417.960014,-417.998614,9
38890,C1C2OC3COC3=NC12,2.5586,69.16,-0.2353,0.0095,0.2448,0.126351,26.403,-437.842978,-437.836408,-437.835464,-437.873833,9
38891,C1CC2=CC3NC3CC12,1.3505,85.36,-0.2285,0.0177,0.2462,0.174351,29.769,-365.984855,-365.977632,-365.976688,-366.016376,9
38892,C1CC2=CC3OC3CC12,2.173,81.02,-0.2372,0.0057,0.243,0.161539,29.062,-385.868431,-385.861284,-385.86034,-385.899959,9
38893,C1OC2CC3NC3C=C12,2.4394,77.49,-0.2377,0.0062,0.2438,0.150509,28.07,-401.901331,-401.894408,-401.893464,-401.93255,9
38894,C1OC2CC3OC3C=C12,1.8766,73.26,-0.2434,-0.0064,0.2369,0.137686,27.363,-421.783857,-421.777008,-421.776064,-421.815083,9
38895,C1C2CC3CCC3CC12,0.3097,87.12,-0.254,0.0737,0.3277,0.210062,31.761,-351.144877,-351.137336,-351.136392,-351.176422,9
38896,C1C2CC3CCC3OC12,1.225,80.08,-0.2183,0.0689,0.2873,0.185625,30.547,-387.061936,-387.054557,-387.053613,-387.093486,9
38897,C1C2CC3COC3CC12,1.7514,80.25,-0.2421,0.0772,0.3193,0.186303,29.955,-387.073471,-387.06622,-387.065276,-387.104814,9
38898,C1C2CC3COC3CN12,2.2277,77.01,-0.2147,0.0776,0.2923,0.174306,29.183,-403.107072,-403.099915,-403.098971,-403.138366,9
38899,C1C2CC3OCC3OC12,0.9556,73.32,-0.228,0.0771,0.3051,0.161931,28.668,-422.988836,-422.981814,-422.98087,-423.020042,9
38900,C1C2OC3CCC3OC12,0.5262,73.29,-0.225,0.0547,0.2796,0.160411,29.583,-422.976465,-422.968915,-422.967971,-423.009905,9
38901,C1CC2CC3OC3CC12,1.8119,80.15,-0.259,0.0806,0.3395,0.185641,30.169,-387.079291,-387.071874,-387.07093,-387.111079,9
38902,C1OC2CC3OC3CC12,2.3282,73.14,-0.2461,0.0767,0.3228,0.161794,28.521,-422.996006,-422.988827,-422.987882,-423.028003,9
38903,C1C2CC3CCC=C3C12,0.3854,88.41,-0.2184,0.0257,0.2441,0.186223,30.009,-349.96532,-349.958152,-349.957208,-349.996705,9
38904,C1C2CC3OCC=C3C12,1.6367,81.16,-0.2241,0.0139,0.238,0.162118,28.452,-385.882085,-385.87512,-385.874176,-385.913412,9
38905,C1C2N1CC1OCC=C21,1.8939,77.46,-0.221,0.0048,0.2259,0.150322,27.548,-401.914339,-401.907489,-401.906545,-401.945629,9
38906,C1C2OC3CCC=C3C12,1.308,81.29,-0.2309,0.0147,0.2457,0.161909,28.604,-385.882293,-385.875367,-385.874423,-385.913479,9
38907,C1C2OC3OCC=C3C12,2.8076,73.91,-0.2426,-0.0016,0.241,0.13782,26.99,-421.801048,-421.794288,-421.793344,-421.832328,9
38908,C1CC2CC3NC3C2=C1,1.4994,85.09,-0.2232,0.0194,0.2426,0.174837,29.195,-366.004211,-365.997184,-365.99624,-366.035507,9
38909,C1CC2CC3OC3C2=C1,1.7654,81.09,-0.2309,0.0108,0.2417,0.162149,28.401,-385.888598,-385.881678,-385.880733,-385.91984,9
38910,C1CN2CC3OC3C2=N1,3.2505,73.56,-0.2152,0.0084,0.2236,0.139376,26.431,-418.000949,-417.994258,-417.993313,-418.032019,9
38911,C1OC2CC3NC3C2=C1,2.4841,77.89,-0.2274,0.0077,0.2351,0.150659,27.644,-401.920122,-401.913291,-401.912346,-401.951372,9
38912,C1OC2CC3OC3C2=C1,1.801,73.96,-0.2333,-0.0009,0.2324,0.137947,26.856,-421.803891,-421.797165,-421.796221,-421.835082,9
38913,C1C2CC3CCC=CC123,0.1758,89.85,-0.2115,0.0224,0.2338,0.185772,30.56,-349.949302,-349.942042,-349.941098,-349.980591,9
38914,C1C2CC3COC=NC123,1.9115,77.43,-0.2247,0.015,0.2396,0.15081,27.778,-401.93209,-401.925301,-401.924357,-401.963061,9
38915,C1C2CC3OCC=CC123,1.0991,83.05,-0.2198,0.0139,0.2337,0.161383,29.158,-385.86631,-385.859231,-385.858287,-385.897515,9
38916,C1C2NC22C=CCCC12,1.7061,85.61,-0.2234,0.0144,0.2378,0.174472,29.666,-365.992053,-365.984952,-365.984008,-366.023236,9
38917,C1C2NC22C=CCOC12,0.7919,78.78,-0.2322,0.006,0.2382,0.150095,28.249,-401.907924,-401.901011,-401.900066,-401.939017,9
38918,C1C2NC3COC=NC123,1.7768,73.7,-0.2098,0.0095,0.2193,0.139158,27.27,-417.963915,-417.957216,-417.956272,-417.994798,9
38919,C1C2OC22C=CCCC12,2.0922,81.76,-0.2227,0.0047,0.2274,0.161395,29.219,-385.872086,-385.86502,-385.864076,-385.903272,9
38920,C1C2OC22C=CCOC12,1.4722,74.9,-0.2302,-0.0035,0.2267,0.137037,27.8,-421.786797,-421.779927,-421.778983,-421.817875,9
38921,C1C2OC3CCC=CC123,1.5185,82.02,-0.2149,0.0136,0.2284,0.161542,29.182,-385.866324,-385.859289,-385.858345,-385.897446,9
38922,C1C2OC3COC=NC123,0.5827,69.7,-0.2283,0.005,0.2334,0.126377,26.473,-437.845457,-437.838846,-437.837902,-437.876346,9
38923,C1N2CC3OCC=CC123,2.1187,79.1,-0.2245,-0.0007,0.2238,0.149735,28.278,-401.902391,-401.895462,-401.894518,-401.933479,9
38924,C1C2CC3CCCC1C23,0.1918,87.13,-0.2547,0.0744,0.3291,0.210359,30.808,-351.146283,-351.139044,-351.1381,-351.177715,9
38925,C1C2CC3COCC1C23,1.2922,80.07,-0.2385,0.0704,0.3089,0.186565,29.102,-387.063274,-387.056319,-387.055375,-387.094531,9
38926,C1C2CC3COCC1N23,2.0075,76.83,-0.2087,0.0646,0.2732,0.174857,28.291,-403.09934,-403.092496,-403.091552,-403.130466,9
38927,C1C2CC3OCCC1C23,1.285,80.71,-0.2322,0.0754,0.3077,0.18628,29.283,-387.069044,-387.062076,-387.061132,-387.100223,9
38928,C1C2CC3OCOC1C23,1.8089,73.31,-0.2455,0.0695,0.315,0.162388,27.695,-422.995788,-422.989086,-422.988142,-423.026869,9
38929,C1C2CCCC3OC1C23,1.6655,80.47,-0.2343,0.079,0.3133,0.186404,29.246,-387.074723,-387.067713,-387.066769,-387.106083,9
38930,C1C2CCOC3CN1C23,1.6802,76.94,-0.2075,0.0665,0.274,0.174775,28.257,-403.102375,-403.095565,-403.094621,-403.133478,9
38931,C1C2COCC3OC1C23,1.5495,73.42,-0.2367,0.0735,0.3101,0.162497,27.593,-422.990909,-422.984172,-422.983228,-423.022061,9
38932,C1C2OC3CCCN1C23,1.0713,77.3,-0.2022,0.0628,0.265,0.174515,28.361,-403.1097,-403.102799,-403.101855,-403.141144,9
38933,C1C2OC3CCOC1C23,2.0828,73.83,-0.2284,0.0736,0.302,0.162051,27.848,-422.994613,-422.987821,-422.986877,-423.025833,9
38934,C1C2OCOC3CN1C23,1.1269,69.67,-0.2184,0.0542,0.2727,0.150779,26.687,-439.02737,-439.0208,-439.019856,-439.058543,9
38935,C1C2CC3CCCC2C13,0.1582,87.62,-0.2741,0.0849,0.3591,0.211981,29.732,-351.167236,-351.160535,-351.15959,-351.197792,9
38936,C1C2CC3CCOC2C13,1.2881,80.43,-0.2341,0.0875,0.3217,0.188067,28.232,-387.088562,-387.082104,-387.08116,-387.118975,9
38937,C1C2CC3COCC2C13,1.2412,80.9,-0.2437,0.0916,0.3353,0.187836,28.137,-387.087531,-387.081084,-387.08014,-387.117901,9
38938,C1C2CC3OCCC2C13,1.3806,80.52,-0.2355,0.0861,0.3216,0.187987,28.25,-387.086276,-387.079821,-387.078877,-387.116681,9
38939,C1C2CC3OCOC2C13,1.6141,73.07,-0.2452,0.0896,0.3348,0.164135,26.672,-423.012348,-423.006168,-423.005224,-423.042576,9
38940,C1C2OC3C2CCCC13,1.8728,79.36,-0.2362,0.0784,0.3145,0.187677,28.54,-387.086758,-387.080169,-387.079225,-387.117328,9
38941,C1C2OC3C2CCOC13,1.8393,72.62,-0.2352,0.0807,0.316,0.163369,27.173,-423.005072,-422.998699,-422.997755,-423.035494,9
38942,C1C2OC3C2COCC13,0.8376,73.11,-0.2435,0.0813,0.3248,0.163612,26.871,-423.007697,-423.001414,-423.00047,-423.038015,9
38943,C1C2OC3C2OCCC13,1.6818,72.58,-0.2367,0.0765,0.3132,0.163537,27.049,-423.008504,-423.002146,-423.001201,-423.038916,9
38944,C1C2OC3C2OCOC13,0.492,65.46,-0.2443,0.0701,0.3144,0.139462,25.527,-458.932045,-458.925969,-458.925025,-458.962244,9
38945,C1C2OC3CCCC2C13,1.4758,80.65,-0.2314,0.0839,0.3154,0.187462,28.521,-387.092294,-387.085752,-387.084808,-387.122746,9
38946,C1C2OC3CCOC2C13,1.2833,73.47,-0.2248,0.0852,0.31,0.163521,27.04,-423.012284,-423.006005,-423.005061,-423.042548,9
38947,C1C2OC3COCC2C13,2.4223,73.99,-0.2371,0.0839,0.321,0.163167,26.959,-423.005651,-422.999304,-422.99836,-423.036035,9
38948,C1C2OC3OCCC2C13,2.2343,73.41,-0.2461,0.0858,0.3319,0.163751,26.883,-423.017891,-423.011644,-423.010699,-423.048144,9
38949,C1C2C3CCOC3CN12,2.1236,76.74,-0.2226,0.077,0.2996,0.175137,28.462,-403.136871,-403.129932,-403.128988,-403.168133,9
38950,C1C2C3OCCC3CN12,1.6761,76.34,-0.2233,0.0692,0.2925,0.17476,28.602,-403.131295,-403.124227,-403.123282,-403.162979,9
38951,C1C2C3OCOC3CN12,1.2348,69.68,-0.2302,0.0806,0.3109,0.150956,26.913,-439.060754,-439.054024,-439.05308,-439.091933,9
38952,C1C2CC3CCCC3C12,0.2685,86.68,-0.2558,0.073,0.3289,0.210486,31.131,-351.172355,-351.164921,-351.163977,-351.20439,9
38953,C1C2CC3CCOC3C12,1.5321,79.44,-0.2359,0.0725,0.3084,0.186807,29.531,-387.095121,-387.087878,-387.086934,-387.126805,9
38954,C1C2CC3COCC3C12,1.7225,79.66,-0.2433,0.0717,0.315,0.18688,29.42,-387.093576,-387.086435,-387.085491,-387.125089,9
38955,C1C2CC3COCC3N12,1.7071,76.47,-0.2269,0.0729,0.2998,0.175207,28.388,-403.134066,-403.127119,-403.126175,-403.165495,9
38956,C1C2CC3OCCC3C12,1.3722,80.39,-0.2436,0.0787,0.3224,0.186698,29.449,-387.101385,-387.09428,-387.093336,-387.132788,9
38957,C1C2CC3OCCC3N12,0.8021,76.9,-0.2235,0.0821,0.3056,0.174863,28.594,-403.138886,-403.131934,-403.13099,-403.170118,9
38958,C1C2CC3OCOC3C12,1.3782,73.29,-0.2516,0.0769,0.3285,0.16275,27.797,-423.027115,-423.020251,-423.019307,-423.058402,9
38959,C1C2OC3CCCC3C12,1.4018,80.16,-0.2316,0.0781,0.3097,0.186028,29.779,-387.096374,-387.08921,-387.088266,-387.127882,9
38960,C1C2OC3CCOC3C12,0.8981,73.33,-0.2392,0.0825,0.3217,0.161992,28.2,-423.018317,-423.011348,-423.010404,-423.049759,9
38961,C1C2OC3COCC3C12,1.9814,73.17,-0.2336,0.0794,0.313,0.162458,27.904,-423.017028,-423.010177,-423.009233,-423.048363,9
38962,C1C2OC3OCCC3C12,2.6669,72.8,-0.2409,0.0755,0.3164,0.162487,28.015,-423.024601,-423.017699,-423.016755,-423.056119,9
38963,C1CC2C3OC3CC2O1,2.2825,73.18,-0.2395,0.0801,0.3196,0.162484,27.923,-423.027941,-423.02101,-423.020065,-423.05946,9
38964,C1CC2CC3NC3C2O1,2.075,76.39,-0.2232,0.0706,0.2937,0.175462,28.659,-403.140346,-403.133268,-403.132323,-403.17196,9
38965,C1CC2CC3OC3C2C1,1.7309,80.22,-0.2544,0.0826,0.337,0.186593,29.45,-387.106239,-387.099133,-387.098189,-387.137658,9
38966,C1CC2CC3OC3C2O1,2.2049,72.56,-0.236,0.0781,0.3141,0.162697,27.859,-423.025128,-423.018166,-423.017222,-423.056688,9
38967,C1OC2CC3NC3C2O1,2.8763,69.7,-0.231,0.0644,0.2953,0.151342,27.096,-439.066688,-439.059885,-439.058941,-439.098166,9
38968,C1OC2CC3OC3C2O1,2.491,65.88,-0.2458,0.0728,0.3187,0.138582,26.288,-458.950966,-458.944281,-458.943337,-458.982333,9
38969,C1OCC2C3OC3CC12,2.6831,72.81,-0.2442,0.0804,0.3246,0.162857,27.747,-423.023997,-423.017117,-423.016173,-423.055329,9
38970,C1C2CC3CCCCC123,0.3424,89.18,-0.2418,0.0926,0.3344,0.209487,31.989,-351.152874,-351.145286,-351.144342,-351.184524,9
38971,C1C2CC3CCCOC123,1.2869,82.39,-0.2212,0.0945,0.3157,0.185552,30.449,-387.071577,-387.064301,-387.063356,-387.10295,9
38972,C1C2CC3CCOCC123,1.095,82.29,-0.2397,0.0984,0.3381,0.185644,30.36,-387.068678,-387.061357,-387.060413,-387.100131,9
38973,C1C2CC3COCCC123,1.2265,82.1,-0.2396,0.0969,0.3365,0.185839,30.253,-387.06946,-387.062193,-387.061248,-387.100862,9
38974,C1C2CC3COCOC123,1.59,74.77,-0.2322,0.096,0.3282,0.162049,28.592,-422.993527,-422.986599,-422.985655,-423.024646,9
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39084,C1CC23OC1C2CC=C3,1.9673,78.98,-0.2374,0.0058,0.2432,0.162369,28.037,-385.838216,-385.831738,-385.830794,-385.868592,9
39085,C1C2CCC11CC=CC21,0.1687,86.45,-0.2361,0.0224,0.2585,0.186912,29.043,-349.950698,-349.94412,-349.943176,-349.981067,9
39086,C1C2CCC11OC=NC21,1.71,73.8,-0.2493,0.0107,0.2601,0.151924,26.34,-401.934996,-401.928883,-401.927939,-401.965066,9
39087,C1C2COC11CC=CC21,1.3631,79.27,-0.2306,0.0137,0.2444,0.162488,27.742,-385.863126,-385.856771,-385.855827,-385.893338,9
39088,C1C2OCC11CC=CC21,1.8846,79.13,-0.2293,0.0133,0.2427,0.16272,27.65,-385.864938,-385.858584,-385.85764,-385.895176,9
39089,C1C2OCC11OC=NC21,1.3211,66.78,-0.2513,-0.0013,0.25,0.127579,24.976,-437.844181,-437.838285,-437.837341,-437.874125,9
39090,C1CC23CC=CC2C1O3,1.7221,78.87,-0.2391,0.0072,0.2463,0.162188,28.043,-385.838555,-385.832082,-385.831138,-385.86891,9
39091,C1C2CCC11CCCC21,0.1665,87.91,-0.2699,0.0825,0.3525,0.210709,30.773,-351.158287,-351.151149,-351.150205,-351.189415,9
39092,C1C2CCC11CCOC21,1.5038,80.97,-0.2423,0.0855,0.3278,0.186591,29.222,-387.079708,-387.07271,-387.071766,-387.111071,9
39093,C1C2CCC11COCC21,1.6547,80.85,-0.2406,0.0855,0.3261,0.18694,29.043,-387.07563,-387.06875,-387.067806,-387.106613,9
39094,C1C2CCC11OCCC21,1.354,80.65,-0.238,0.0819,0.3198,0.186859,29.181,-387.079424,-387.072547,-387.071603,-387.110503,9
39095,C1C2CCC11OCOC21,1.0555,73.6,-0.2463,0.0882,0.3345,0.162514,27.723,-423.002005,-422.995247,-422.994303,-423.033342,9
39096,C1C2COC11CCCC21,1.5251,80.76,-0.2287,0.0788,0.3075,0.186423,29.421,-387.072641,-387.065735,-387.064791,-387.103646,9
39097,C1C2COC11CCOC21,0.4292,73.85,-0.2358,0.0762,0.312,0.162187,27.908,-422.991147,-422.9844,-422.983456,-423.022252,9
39098,C1C2COC11COCC21,1.9665,73.8,-0.2417,0.0771,0.3188,0.162408,27.795,-422.986942,-422.980244,-422.9793,-423.017896,9
39099,C1C2OCC11CCCC21,1.9528,80.55,-0.2332,0.0773,0.3105,0.186631,29.342,-387.072841,-387.06594,-387.064996,-387.103826,9
39100,C1C2OCC11CCOC21,2.3032,73.69,-0.2342,0.0802,0.3145,0.162418,27.81,-422.992465,-422.985693,-422.984749,-423.023696,9
39101,C1C2OCC11COCC21,0.2952,73.66,-0.2426,0.0767,0.3193,0.162736,27.651,-422.989203,-422.98255,-422.981605,-423.020047,9
39102,C1C2OCC11OCCC21,2.0601,73.51,-0.2395,0.0757,0.3153,0.162419,27.865,-422.99136,-422.984562,-422.983618,-423.023287,9
39103,C1C2OCC11OCOC21,0.8247,66.52,-0.2468,0.0766,0.3234,0.138277,26.323,-458.911515,-458.904994,-458.904049,-458.942678,9
39104,C1CC23CCC(O2)C3O1,1.8469,73.93,-0.2394,0.0857,0.3251,0.162296,27.992,-423.004961,-422.998272,-422.997328,-423.035687,9
39105,C1CC23COCC2C1O3,1.4652,73.75,-0.2509,0.0692,0.3201,0.162402,27.996,-422.968043,-422.961335,-422.960391,-422.998858,9
39106,C1CC2C3CCC2(C1)O3,1.8595,80.63,-0.2402,0.0781,0.3184,0.186327,29.653,-387.05742,-387.050451,-387.049507,-387.088431,9
39107,C1C2CCC12C1CCC1,0.2313,90.08,-0.2387,0.0873,0.326,0.207462,33.267,-351.118499,-351.110119,-351.109175,-351.151845,9
39108,C1C2CCC12C1CCO1,1.4719,82.76,-0.2419,0.0746,0.3165,0.183731,31.495,-387.042173,-387.033976,-387.033032,-387.07552,9
39109,C1CC2(C1C2)C1COC1,1.8362,81.88,-0.2427,0.0818,0.3246,0.183826,31.325,-387.035431,-387.027237,-387.026293,-387.069063,9
39110,C1C2COC12C1CCC1,1.504,83.12,-0.2279,0.0793,0.3072,0.183419,31.749,-387.037857,-387.029739,-387.028795,-387.070892,9
39111,C1C2COC12C1CCO1,0.5614,75.4,-0.2319,0.057,0.2889,0.159556,30.035,-422.957488,-422.949484,-422.948539,-422.990962,9
39112,C1C2COC12C1COC1,3.0805,75.27,-0.2372,0.0697,0.3069,0.159678,29.916,-422.954547,-422.946606,-422.945662,-422.987751,9
39113,C1C2OCC12C1CCC1,1.9059,82.51,-0.2278,0.073,0.3008,0.18341,31.705,-387.031467,-387.023339,-387.022394,-387.064734,9
39114,C1C2OCC12C1CCO1,2.6434,75.19,-0.2328,0.0624,0.2952,0.159599,29.955,-422.954825,-422.946864,-422.94592,-422.988138,9
39115,C1C2OCC12C1COC1,1.7306,74.65,-0.2365,0.0666,0.3031,0.159618,29.853,-422.948625,-422.940623,-422.939678,-422.982466,9
39116,C1C2OCC12N1CCC1,2.2771,79.68,-0.1968,0.0807,0.2775,0.17149,30.907,-403.067873,-403.059864,-403.05892,-403.100906,9
39117,C1CC(C1)C12CCC1O2,1.812,82.79,-0.2422,0.0837,0.326,0.18318,31.904,-387.04477,-387.036569,-387.035625,-387.078084,9
39118,C1CC(O1)C12CCC1N2,1.6308,79.17,-0.2444,0.0746,0.3189,0.172389,30.663,-403.086485,-403.078423,-403.077479,-403.119775,9
39119,C1CC(O1)C12CCC1O2,1.0178,75.54,-0.2465,0.0649,0.3114,0.159322,30.195,-422.966778,-422.958734,-422.95779,-423.000172,9
39120,C1CC2(NC12)C1COC1,1.8762,78.85,-0.2276,0.0713,0.2989,0.172233,30.723,-403.075991,-403.06785,-403.066906,-403.109812,9
39121,C1CC2(OC12)C1COC1,1.7956,74.91,-0.2494,0.0753,0.3246,0.159337,30.075,-422.961865,-422.953787,-422.952843,-422.995729,9
39122,C1N2CCC12C1CCO1,1.3813,78.23,-0.2324,0.0804,0.3128,0.172285,30.525,-403.081283,-403.073271,-403.072327,-403.1145,9
39123,C1C2CCC3(CCC3)C12,0.1338,88.41,-0.2563,0.0869,0.3432,0.208688,32.566,-351.150463,-351.142603,-351.141659,-351.182575,9
39124,C1C2CCC3(CCO3)C12,1.6866,81.41,-0.234,0.0777,0.3117,0.184867,30.913,-387.077548,-387.069843,-387.068899,-387.109924,9
39125,C1C2CCC3(COC3)C12,2.0131,80.88,-0.241,0.0757,0.3167,0.184893,30.724,-387.069649,-387.06189,-387.060946,-387.102437,9
39126,C1C2CCC3(COC3)N12,2.8476,77.48,-0.2374,0.0677,0.305,0.173036,29.93,-403.108428,-403.100838,-403.099894,-403.140827,9
39127,C1C2COC3(CCC3)C12,1.3749,81.87,-0.24,0.0859,0.3258,0.18449,31.099,-387.078408,-387.070784,-387.06984,-387.110343,9
39128,C1C2COC3(COC3)C12,2.6735,74.37,-0.2455,0.0755,0.321,0.160689,29.291,-422.995057,-422.987572,-422.986628,-423.027294,9
39129,C1C2N1CCC21CCC1,1.5229,84.84,-0.2261,0.0792,0.3053,0.197086,31.62,-367.186627,-367.178924,-367.17798,-367.218615,9
39130,C1C2N1CCC21CCO1,2.7249,77.83,-0.2321,0.0769,0.309,0.172939,30.137,-403.113383,-403.105762,-403.104818,-403.145742,9
39131,C1C2N1CCC21COC1,1.4778,77.29,-0.2355,0.0671,0.3026,0.173213,29.802,-403.104907,-403.097295,-403.096351,-403.137506,9
39132,C1C2OCC3(CCC3)C12,1.4538,81.07,-0.2262,0.086,0.3122,0.184443,31.128,-387.065397,-387.057728,-387.056784,-387.097467,9
39133,C1C2OCC3(CCO3)C12,1.7866,74.09,-0.2295,0.0686,0.2981,0.160621,29.486,-422.99094,-422.98343,-422.982485,-423.023242,9
39134,C1C2OCC3(COC3)C12,1.3984,73.67,-0.2364,0.0685,0.3049,0.160635,29.287,-422.983612,-422.976069,-422.975125,-423.016191,9
39135,C1CC2(C1)CCC1OC21,1.7878,81.16,-0.2536,0.0889,0.3425,0.184446,31.074,-387.078159,-387.070457,-387.069513,-387.110281,9
39136,C1CC2(C1)OCC1NC21,2.6312,78.82,-0.2345,0.0736,0.3081,0.172978,30.334,-403.116968,-403.109427,-403.108483,-403.148944,9
39137,C1CC2(C1)OCC1OC21,2.0644,74.91,-0.2469,0.0864,0.3333,0.16017,29.578,-423.00055,-422.993084,-422.99214,-423.032529,9
39138,C1CC2(CCC3NC23)O1,1.0299,78.06,-0.2309,0.0751,0.3061,0.173297,30.253,-403.120438,-403.11279,-403.111845,-403.152871,9
39139,C1CC2(CCC3OC23)O1,0.8848,74.11,-0.2407,0.0723,0.313,0.160476,29.505,-423.004215,-422.996646,-422.995701,-423.036613,9
39140,C1OCC11CCC2NC12,2.322,77.6,-0.238,0.0732,0.3112,0.173564,29.927,-403.112171,-403.104551,-403.103607,-403.144734,9
39141,C1OCC11CCC2OC12,2.1103,73.69,-0.2476,0.0723,0.32,0.160712,29.194,-422.996171,-422.988619,-422.987674,-423.028738,9
39142,C1OCC11NCC2OC12,2.8313,70.88,-0.2253,0.0712,0.2965,0.148837,28.938,-439.0341,-439.026643,-439.025699,-439.066218,9
39143,C1OCC11OCC2NC12,3.4743,71.3,-0.2436,0.0666,0.3102,0.1492,28.527,-439.03354,-439.026163,-439.025219,-439.065699,9
39144,C1OCC11OCC2OC12,2.6911,67.43,-0.2516,0.0699,0.3215,0.136374,27.767,-458.916215,-458.908919,-458.907975,-458.948369,9
39145,C1C2CCC3=C2C1CC3,0.7757,88.08,-0.205,0.007,0.212,0.186038,29.619,-349.930862,-349.923627,-349.922683,-349.962577,9
39146,C1C2CCC3=C2C1OC3,1.7026,80.67,-0.2156,-0.012,0.2035,0.16221,27.957,-385.849433,-385.842576,-385.841632,-385.880618,9
39147,C1C2OCC3=C2C1OC3,0.2381,73.42,-0.2286,-0.0321,0.1965,0.138271,26.327,-421.766486,-421.759962,-421.759018,-421.797289,9
39148,C1CC2=C3C1OC3CC2,1.4007,80.31,-0.2222,-0.0181,0.2041,0.162239,28.07,-385.848875,-385.841956,-385.841012,-385.880202,9
39149,C1C2CC=C3COC1C23,1.4091,79.59,-0.2365,0.0031,0.2396,0.162828,27.494,-385.877653,-385.871153,-385.870209,-385.9082,9
39150,C1C2CCC3=CCC1C23,0.3888,86.88,-0.224,0.0207,0.2447,0.186917,28.97,-349.960753,-349.954007,-349.953063,-349.991519,9
39151,C1C2COC3=NCC1C23,3.6124,74.52,-0.2442,0.0062,0.2505,0.151598,26.397,-401.937913,-401.931596,-401.930652,-401.968378,9
39152,C1C2COC3=NCC1N23,4.0087,70.78,-0.2321,0.0159,0.2481,0.140394,25.292,-417.989239,-417.983065,-417.982121,-418.019656,9
39153,C1C2OCC3=CCN1C23,1.1968,75.67,-0.2215,-0.0052,0.2163,0.151184,26.565,-401.908606,-401.902257,-401.901313,-401.939046,9
39154,C1CC2=CCC3OC1C23,1.3075,79.91,-0.2306,0.0102,0.2407,0.162951,27.374,-385.883806,-385.877358,-385.876414,-385.914287,9
39155,C1NC2=NCC3OC1C23,3.6162,71.27,-0.2401,-0.0136,0.2265,0.139886,25.79,-417.971608,-417.965424,-417.96448,-418.001945,9
39156,C1OC2=NCC3OC1C23,3.353,67.58,-0.2491,-0.0081,0.241,0.127351,24.876,-437.855345,-437.849285,-437.84834,-437.885616,9
39157,C1C2CCC3=CCCC123,0.3119,89.01,-0.2096,0.0323,0.242,0.185953,30.53,-349.971915,-349.964564,-349.96362,-350.00344,9
39158,C1C2CCC3=CCOC123,1.5169,82.4,-0.2046,0.0207,0.2253,0.161618,29.11,-385.887714,-385.880612,-385.879668,-385.919013,9
39159,C1C2COC3=NCCC123,3.8506,76.81,-0.2379,0.0274,0.2653,0.151172,27.659,-401.957785,-401.950943,-401.949999,-401.988862,9
39160,C1C2OCC3=CCCC123,1.4041,81.55,-0.2128,0.0186,0.2314,0.161674,29.103,-385.882834,-385.875685,-385.874741,-385.914236,9
39161,C1C2OCC3=CCOC123,1.7197,74.92,-0.2088,0.0054,0.2142,0.137237,27.723,-421.796004,-421.789079,-421.788135,-421.827244,9
39162,C1CC23NC2CCC3=C1,1.6244,85.45,-0.2168,0.0224,0.2392,0.174663,29.659,-366.016964,-366.00972,-366.008776,-366.048535,9
39163,C1CC23NC2CNC3=N1,2.4336,77.47,-0.2227,0.0275,0.2502,0.152406,27.996,-398.126887,-398.119982,-398.119038,-398.157997,9
39164,C1CC23NC2COC3=N1,2.6704,73.35,-0.2466,0.0148,0.2614,0.139853,26.783,-417.99981,-417.993106,-417.992162,-418.030832,9
39165,C1CC23OC2CCC3=C1,1.8455,81.51,-0.2286,0.0185,0.2471,0.161703,29.1,-385.901139,-385.893918,-385.892974,-385.932805,9
39166,C1CC23OC2CNC3=N1,2.9057,74.02,-0.2196,0.0226,0.2422,0.139011,27.759,-418.006427,-417.999444,-417.9985,-418.037688,9
39167,C1CC23OC2COC3=N1,3.5378,69.7,-0.2482,0.0079,0.2561,0.126717,26.313,-437.878924,-437.872249,-437.871305,-437.909971,9
39168,C1C2C3OC4CCN2C134,2.2891,80.28,-0.2018,-0.0329,0.1689,0.148155,29.814,-401.93281,-401.924899,-401.923955,-401.96576,9
39169,C1C2C3OC4COC2C134,1.0674,74.78,-0.211,0.0273,0.2383,0.138639,27.486,-421.836681,-421.829656,-421.828712,-421.86832,9
39170,C1C2CCC3C4CC23C14,0.4789,88.08,-0.2284,0.0793,0.3077,0.185464,29.183,-349.794494,-349.788028,-349.787084,-349.82468,9
39171,C1C2CCC3C4CC23N14,2.4435,85.24,-0.2408,0.0089,0.2497,0.173612,30.473,-366.008005,-366.000226,-365.999282,-366.040648,9
39172,C1C2CCC3C4OC23C14,2.6429,79.94,-0.2312,-0.0151,0.2161,0.161578,29.877,-385.905994,-385.898503,-385.897559,-385.937767,9
39173,C1C2CCC3N4CC23C14,2.3075,84.59,-0.2002,0.0408,0.241,0.173141,29.036,-365.808884,-365.802343,-365.801399,-365.839138,9
39174,C1C2COC3C4CC23C14,1.1822,83.14,-0.212,0.0182,0.2302,0.160991,30.255,-385.869495,-385.86188,-385.860936,-385.901571,9
39175,C1C2COC3C4CC23N14,2.719,77.53,-0.2305,0.0042,0.2346,0.14981,28.865,-401.926136,-401.918735,-401.91779,-401.95798,9
39176,C1C2COC3C4OC23C14,2.0705,73.28,-0.218,-0.0193,0.1987,0.137563,28.404,-421.827202,-421.819881,-421.818937,-421.859078,9
39177,C1C2N3CC22C3CCN12,1.7889,83.53,-0.1852,0.0035,0.1887,0.162576,28.993,-382.083143,-382.075732,-382.074788,-382.115138,9
39178,C1C2OCC3C4CC23C14,1.1737,83.02,-0.2414,0.0029,0.2443,0.160728,30.353,-385.863307,-385.855798,-385.854854,-385.894927,9
39179,C1C2OCC3C4CC23N14,2.6466,78.73,-0.2382,-0.0042,0.234,0.149327,28.998,-401.922418,-401.914901,-401.913957,-401.95464,9
39180,C1C2OCC3C4OC23C14,1.1408,77.58,-0.2145,0.0084,0.223,0.137632,28.139,-421.795943,-421.788774,-421.78783,-421.827529,9
39181,C1C2OCC3N4CC23C14,1.3453,80.23,-0.2253,-0.0094,0.2159,0.149023,29.018,-401.913443,-401.905879,-401.904935,-401.946097,9
39182,C1CC2C3NC22C1OC32,2.1722,81.58,-0.17,0.0223,0.1923,0.150213,30.014,-401.921962,-401.914434,-401.91349,-401.953724,9
39183,C1CC2C3OC22C1NC32,1.5849,76.93,-0.2371,-0.0162,0.2209,0.150071,29.245,-401.943567,-401.936157,-401.935213,-401.97539,9
39184,C1CC2C3OC22C1OC32,1.9451,72.99,-0.2446,-0.027,0.2177,0.137269,28.41,-421.828121,-421.820854,-421.81991,-421.859807,9
39185,C1OC2C3NC22C1NC32,1.8271,78.47,-0.1649,0.0302,0.1952,0.139047,29.169,-417.960834,-417.953477,-417.952532,-417.992436,9
39186,C1OC2C3NC22C1OC32,2.4642,73.41,-0.1719,0.0266,0.1985,0.126291,28.525,-437.835653,-437.82839,-437.827446,-437.867197,9
39187,C1OC2C3OC22C1NC32,2.0079,70.49,-0.2269,-0.0192,0.2077,0.126076,27.762,-437.865297,-437.85807,-437.857126,-437.897178,9
39188,C1OC2C3OC22C1OC32,1.5471,66.65,-0.2348,-0.0301,0.2047,0.113268,26.942,-457.74945,-457.742388,-457.741444,-457.781106,9
39189,C1C2CCC3C=CC1C23,0.2069,85.34,-0.2326,0.0255,0.2581,0.187363,28.579,-349.974393,-349.967774,-349.96683,-350.005049,9
39190,C1C2COC3C=CC1C23,1.6318,77.88,-0.2422,0.0134,0.2556,0.163644,26.913,-385.895623,-385.889267,-385.888323,-385.926137,9
39191,C1C2OCC3C=CC1C23,1.3806,78.77,-0.238,0.0201,0.2581,0.163263,27.025,-385.897226,-385.890824,-385.88988,-385.927777,9
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39194,C1OC2C=CC3OC1C23,1.4435,70.48,-0.2464,-0.0048,0.2416,0.139483,25.456,-421.818007,-421.811805,-421.810861,-421.848611,9
39195,C1C2CCC3C=CC2C13,0.1635,84.7,-0.2261,0.0192,0.2452,0.18796,28.303,-349.962281,-349.955979,-349.955035,-349.992336,9
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39198,C1C2OCC3C=CC2N13,0.2287,74.32,-0.2042,0.0076,0.2118,0.151844,26.098,-401.907673,-401.901714,-401.90077,-401.937516,9
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39200,C1OC2C=CC3C1OC23,2.3565,70.25,-0.2327,-0.0065,0.2262,0.139697,25.322,-421.800209,-421.794347,-421.793403,-421.83005,9
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39206,C1CC2C=CCC22OC12,1.7625,79.11,-0.2442,0.0202,0.2645,0.161721,28.776,-385.897406,-385.890354,-385.889409,-385.928882,9
39207,C1OC2C=CCC22NC12,2.9351,75.89,-0.2376,0.0133,0.2509,0.150581,27.814,-401.931803,-401.924951,-401.924007,-401.96296,9
39208,C1OC2C=CCC22OC12,2.2592,71.97,-0.2488,0.0076,0.2564,0.137716,27.142,-421.814935,-421.808146,-421.807202,-421.846143,9
39209,C1C2C3CC(CCN12)O3,2.2635,77.53,-0.2222,0.0794,0.3015,0.174528,29.016,-403.103016,-403.096134,-403.09519,-403.133852,9
39210,C1C2CC1C1NC1CO2,2.4522,77.72,-0.2355,0.0654,0.3009,0.174639,29.243,-403.102586,-403.095653,-403.094709,-403.133486,9
39211,C1C2CC1C1OC1CC2,1.7412,80.22,-0.254,0.0746,0.3286,0.186266,29.877,-387.070495,-387.063381,-387.062437,-387.101619,9
39212,C1C2CC1C1OC1CO2,2.3771,73.79,-0.242,0.0717,0.3138,0.1618,28.521,-422.986686,-422.979806,-422.978862,-423.017615,9
39213,C1C2CCC3CC(C3)C12,0.1274,87.75,-0.2524,0.0816,0.334,0.210405,31.45,-351.14279,-351.135509,-351.134565,-351.173907,9
39214,C1C2CCC3CC(O3)C12,1.5517,80.62,-0.2437,0.0782,0.3219,0.186386,29.919,-387.073379,-387.066281,-387.065337,-387.104478,9
39215,C1C2CCC3NC3C1O2,1.4556,76.76,-0.2362,0.0659,0.3022,0.175178,29.018,-403.11299,-403.106089,-403.105145,-403.143919,9
39216,C1C2CCC3OC3C1O2,0.3334,72.86,-0.2427,0.058,0.3007,0.162291,28.326,-422.996939,-422.990084,-422.98914,-423.027895,9
39217,C1C2COC3CC(C3)C12,1.3097,80.78,-0.236,0.0791,0.3151,0.186253,30.036,-387.061232,-387.054214,-387.05327,-387.092138,9
39218,C1C2COC3CC(C3)N12,1.3807,77.96,-0.2228,0.0823,0.3052,0.174181,29.269,-403.095949,-403.089073,-403.088128,-403.126712,9
39219,C1C2OCC3CC(C3)C12,1.2169,81.22,-0.2421,0.0817,0.3238,0.185943,29.998,-387.063251,-387.056216,-387.055271,-387.094173,9
39220,C1C2OCC3CC(O3)C12,2.3876,74.17,-0.2444,0.0707,0.3151,0.161826,28.483,-422.986588,-422.979701,-422.978757,-423.017559,9
39221,C1C2CCC3CC12C=C3,0.2792,85.79,-0.2049,0.0209,0.2257,0.186753,29.944,-349.937924,-349.931138,-349.930194,-349.968405,9
39222,C1C2CCC3NC13C=C2,1.4717,81.94,-0.2048,0.0142,0.2191,0.175226,29.216,-365.974694,-365.96805,-365.967106,-366.005078,9
39223,C1C2CCC3OC12C=C3,1.4523,78.54,-0.2096,0.0103,0.22,0.162221,28.682,-385.863915,-385.857302,-385.856357,-385.894321,9
39224,C1C2CCC3OC13C=C2,2.1438,77.54,-0.2222,0.0082,0.2303,0.162368,28.549,-385.853762,-385.847207,-385.846262,-385.884116,9
39225,C1C2COC3CC12C=C3,1.4642,78.58,-0.2184,0.006,0.2244,0.16272,28.43,-385.85144,-385.844931,-385.843987,-385.881714,9
39226,C1C2COC3OC12C=C3,1.692,71.21,-0.2272,-0.0035,0.2238,0.138198,27.131,-421.782579,-421.776249,-421.775305,-421.81277,9
39227,C1C2OCC3CC12C=C3,1.1366,78.53,-0.2077,0.0118,0.2195,0.162584,28.36,-385.851673,-385.845156,-385.844212,-385.881979,9
39228,C1C2OCC3NC13C=C2,1.5757,74.84,-0.2172,-0.0006,0.2166,0.151094,27.744,-401.886533,-401.880152,-401.879208,-401.91672,9
39229,C1C2OCC3OC12C=C3,2.0197,71.47,-0.2143,0.0003,0.2146,0.137893,27.119,-421.770948,-421.764575,-421.763631,-421.801222,9
39230,C1C2OCC3OC13C=C2,0.964,70.55,-0.2353,-0.0075,0.2278,0.13819,27.07,-421.764194,-421.75791,-421.756965,-421.79434,9
39231,C1C2CC3NC3COC12,1.6787,77.5,-0.2286,0.0718,0.3005,0.174068,30.374,-403.098475,-403.091083,-403.090139,-403.130098,9
39232,C1C2CC3OC3COC12,1.6064,73.39,-0.2362,0.0697,0.3059,0.161202,29.671,-422.980143,-422.972824,-422.971879,-423.011763,9
39233,C1C2CCC3CC3CC12,0.2185,88.3,-0.2544,0.0825,0.3369,0.20965,32.573,-351.142847,-351.135117,-351.134173,-351.174597,9
39234,C1C2CCC3CC3OC12,1.2639,81.77,-0.2359,0.0822,0.3181,0.185005,31.199,-387.063813,-387.056328,-387.055384,-387.095329,9
39235,C1C2CCC3NC3CN12,0.9225,81.88,-0.2206,0.0717,0.2923,0.186647,30.674,-383.223013,-383.215617,-383.214673,-383.254529,9
39236,C1C2CCC3OC3CC12,1.8119,81.04,-0.2502,0.082,0.3323,0.185496,30.984,-387.07239,-387.06486,-387.063916,-387.104129,9
39237,C1C2CCC3OC3CN12,1.3377,77.96,-0.2283,0.0787,0.3071,0.17374,29.975,-403.106504,-403.09917,-403.098226,-403.138035,9
39238,C1C2CN3CC3COC12,1.2371,78.18,-0.2296,0.0822,0.3118,0.173712,30.117,-403.091839,-403.084535,-403.083591,-403.123286,9
39239,C1C2COC3CC3CC12,1.2538,81.66,-0.235,0.0794,0.3144,0.185412,31.015,-387.06188,-387.054397,-387.053453,-387.093511,9
39240,C1C2COC3CC3OC12,0.8828,74.6,-0.2259,0.0765,0.3024,0.160824,29.79,-422.975996,-422.968742,-422.967798,-423.007373,9
39241,C1CC2OC2CC2OC12,2.334,73.43,-0.2569,0.0752,0.3321,0.161277,29.456,-422.997333,-422.990003,-422.989059,-423.02905,9
39242,C1C2CCC3CC=C1C23,0.5763,86.75,-0.219,0.0138,0.2328,0.186821,29.037,-349.94912,-349.942328,-349.941384,-349.979982,9
39243,C1C2COC3CC=C1C23,1.2821,80.02,-0.2271,0.0084,0.2355,0.162832,27.385,-385.872172,-385.865657,-385.864713,-385.902799,9
39244,C1C2OCC3CC=C1C23,1.1121,80.13,-0.2249,0.0094,0.2342,0.162622,27.464,-385.871127,-385.864567,-385.863623,-385.901814,9
39245,C1CC2CN=C3OC1C23,3.8012,73.71,-0.2393,0.0037,0.243,0.151505,26.555,-401.932719,-401.926377,-401.925433,-401.963217,9
39246,C1OC2CN=C3NC1C23,3.9342,72.1,-0.2387,-0.0122,0.2265,0.138951,26.337,-417.96296,-417.956576,-417.955632,-417.993536,9
39247,C1OC2CN=C3OC1C23,3.8536,67.42,-0.2435,-0.0053,0.2382,0.127017,25.08,-437.849079,-437.84295,-437.842006,-437.879428,9
39248,C1C2CCC3CC=CC123,0.1814,88.06,-0.2138,0.0288,0.2425,0.18611,30.167,-349.971032,-349.96385,-349.962906,-350.002342,9
39249,C1C2CCC3OC=NC123,1.6418,75.52,-0.2276,0.0204,0.248,0.151008,27.453,-401.964263,-401.957543,-401.956598,-401.995274,9
39250,C1C2COC3CC=CC123,1.4654,80.54,-0.2226,0.0165,0.2391,0.162015,28.683,-385.893027,-385.886034,-385.885089,-385.924251,9
39251,C1C2COC3OC=NC123,1.2189,68.33,-0.2414,0.01,0.2515,0.127139,25.845,-437.88972,-437.883218,-437.882274,-437.9206,9
39252,C1C2OCC3CC=CC123,1.4565,80.59,-0.2209,0.0205,0.2414,0.162001,28.666,-385.887987,-385.881035,-385.88009,-385.919141,9
39253,C1C2OCC3OC=NC123,1.0448,68.37,-0.2359,0.0102,0.2461,0.126789,25.949,-437.878049,-437.871568,-437.870623,-437.90887,9
39254,C1CC2CC=CC22NC12,1.4244,84.74,-0.2123,0.0178,0.2301,0.174713,29.416,-366.013681,-366.006619,-366.005675,-366.044953,9
39255,C1CC2CC=CC22OC12,1.9936,80.21,-0.2325,0.01,0.2425,0.161947,28.714,-385.898614,-385.891626,-385.890682,-385.929906,9
39256,C1OC2CC=CC22NC12,2.3092,77.73,-0.2215,0.0088,0.2303,0.150479,27.912,-401.932861,-401.925955,-401.925011,-401.964209,9
39257,C1OC2CC=CC22OC12,1.8359,73.28,-0.2394,-0.0002,0.2391,0.137618,27.231,-421.815863,-421.80899,-421.808045,-421.847439,9
39258,C1C2CCC3CC12CO3,1.5396,80.97,-0.2381,0.0847,0.3228,0.18675,29.71,-387.080225,-387.073361,-387.072417,-387.110921,9
39259,C1C2CCC3CCC12C3,0.1821,87.8,-0.244,0.0812,0.3253,0.210753,31.237,-351.160138,-351.152983,-351.152039,-351.19112,9
39260,C1C2CCC3CCC12O3,1.3535,80.68,-0.2299,0.0774,0.3074,0.186454,29.916,-387.089487,-387.082481,-387.081537,-387.120496,9
39261,C1C2CCC3COC12C3,1.5621,80.65,-0.2216,0.0828,0.3044,0.186441,29.878,-387.075992,-387.069089,-387.068145,-387.106736,9
39262,C1C2CCC3OCC12O3,1.5156,73.74,-0.2424,0.0791,0.3214,0.162469,28.308,-423.012688,-423.00599,-423.005046,-423.043361,9
39263,C1C2COC3CC12CO3,2.7025,73.66,-0.2527,0.0838,0.3365,0.163031,28.042,-423.003765,-422.997222,-422.996278,-423.034222,9
39264,C1C2COC3CCC12C3,1.3746,80.9,-0.2347,0.0833,0.3181,0.186692,29.776,-387.078605,-387.071732,-387.070788,-387.109316,9
39265,C1C2COC3CCC12O3,1.6508,73.61,-0.2402,0.0802,0.3204,0.162425,28.399,-423.013132,-423.00641,-423.005466,-423.043853,9
39266,C1C2COC3COC12C3,1.0768,73.75,-0.2317,0.0853,0.317,0.162314,28.446,-422.992654,-422.986021,-422.985077,-423.023171,9
39267,C1C2NCC3OCC12O3,1.1629,70.09,-0.2151,0.0797,0.2948,0.151181,27.667,-439.047256,-439.040685,-439.03974,-439.07781,9
39268,C1C2OCC3CC12CO3,1.0906,73.92,-0.2367,0.0872,0.324,0.162571,28.145,-422.995506,-422.988909,-422.987965,-423.026008,9
39269,C1C2OCC3CCC12C3,1.3619,80.85,-0.2376,0.0813,0.3189,0.18656,29.67,-387.077167,-387.070286,-387.069342,-387.107919,9
39270,C1C2OCC3CCC12O3,2.0453,73.97,-0.2334,0.072,0.3054,0.162159,28.335,-423.000621,-422.993879,-422.992935,-423.031405,9
39271,C1C2OCC3COC12C3,1.2977,73.66,-0.2261,0.0807,0.3068,0.162245,28.301,-422.990142,-422.983508,-422.982564,-423.020696,9
39272,C1C2OCC3OCC12O3,1.1908,66.95,-0.2429,0.0744,0.3173,0.138178,26.723,-458.922145,-458.915718,-458.914773,-458.952621,9
39273,C1CC23CC1CCC2O3,2.1994,79.85,-0.2557,0.0735,0.3293,0.186601,29.78,-387.079578,-387.072689,-387.071745,-387.110357,9
39274,C1CC23CC1OCC2N3,1.1455,76.94,-0.2337,0.0794,0.3131,0.175262,28.987,-403.11551,-403.108795,-403.10785,-403.146105,9
39275,C1CC23CC1OCC2O3,1.2552,73.13,-0.2469,0.0723,0.3192,0.16237,28.374,-422.994949,-422.988319,-422.987375,-423.025495,9
39276,C1N2CCC3CC12CO3,2.1827,77.97,-0.2283,0.0842,0.3125,0.174752,28.871,-403.11938,-403.112661,-403.111717,-403.149958,9
39277,C1OC2CC11NC1CC2,2.1168,77.07,-0.2389,0.078,0.3169,0.17535,28.922,-403.116509,-403.109803,-403.108859,-403.147092,9
39278,C1OC2CC11NC1CO2,2.2487,69.86,-0.246,0.0722,0.3181,0.151545,27.268,-439.038456,-439.032068,-439.031123,-439.068801,9
39279,C1OC2CC11OC1CC2,1.3538,73.15,-0.2498,0.0739,0.3237,0.162383,28.352,-422.995478,-422.988843,-422.987899,-423.026025,9
39280,C1OC2CC11OC1CO2,0.798,66.08,-0.2626,0.0589,0.3214,0.138622,26.672,-458.91571,-458.909401,-458.908456,-458.946018,9
39281,C1C2CCC3CCC1C23,0.1958,86.61,-0.2744,0.0709,0.3454,0.211095,30.169,-351.176799,-351.169765,-351.168821,-351.207997,9
39282,C1C2CCC3COC1C23,1.5839,79.43,-0.2391,0.0689,0.3079,0.187326,28.539,-387.102327,-387.095611,-387.094666,-387.13322,9
39283,C1C2CCC3OCC1C23,1.5675,79.47,-0.2384,0.0703,0.3086,0.187162,28.591,-387.101568,-387.0948,-387.093856,-387.132581,9
39284,C1C2COC3COC1C23,1.5523,72.29,-0.2424,0.0655,0.3079,0.163185,27.027,-423.022883,-423.016289,-423.015344,-423.053993,9
39285,C1C2COC3OCC1C23,2.8264,72.21,-0.249,0.0631,0.3121,0.163475,26.8,-423.030711,-423.024051,-423.023107,-423.062206,9
39286,C1C2OCC3COC1C23,1.5773,72.86,-0.2434,0.0706,0.314,0.163177,27.013,-423.025562,-423.019058,-423.018114,-423.056348,9
39287,C1CC2CCC3OC1C23,1.6879,79.92,-0.2418,0.077,0.3188,0.187211,28.582,-387.109251,-387.102507,-387.101563,-387.140161,9
39288,C1CC2OCC3OC1C23,2.0615,73.37,-0.2475,0.0759,0.3234,0.16308,26.977,-423.032064,-423.025559,-423.024615,-423.062845,9
39289,C1OC2OCC3OC1C23,2.5832,66.05,-0.2567,0.0675,0.3243,0.139218,25.321,-458.957696,-458.951365,-458.950421,-458.988593,9
39290,C1C2CCC3CCC2C13,0.0414,86.68,-0.269,0.0777,0.3466,0.211831,29.771,-351.174331,-351.167613,-351.166669,-351.204905,9
39291,C1C2CCC3COC2C13,1.4492,79.6,-0.2357,0.0816,0.3174,0.187801,28.235,-387.099777,-387.093292,-387.092348,-387.130188,9
39292,C1C2CCC3OCC2C13,1.5686,79.72,-0.2376,0.0804,0.318,0.187798,28.235,-387.098146,-387.091638,-387.090693,-387.128628,9
39293,C1C2COC3CCC2C13,1.3684,80.0,-0.2405,0.0767,0.3172,0.187507,28.37,-387.096348,-387.089808,-387.088864,-387.126854,9
39294,C1C2COC3COC2C13,1.2065,72.86,-0.2374,0.0809,0.3184,0.163618,26.769,-423.020066,-423.013812,-423.012868,-423.050332,9
39295,C1C2COC3OCC2C13,2.5243,72.71,-0.2516,0.0791,0.3306,0.16396,26.549,-423.026168,-423.01996,-423.019016,-423.056444,9
39296,C1C2OCC3CCC2C13,1.3534,79.91,-0.2362,0.0794,0.3157,0.187674,28.331,-387.093972,-387.087487,-387.086542,-387.124375,9
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39408,C1OCC2OC3C1OC23,1.3881,66.24,-0.2495,0.0552,0.3046,0.138466,25.947,-458.906805,-458.900498,-458.899554,-458.93724,9
39409,C1C2C3NC3CCCN12,2.1278,81.89,-0.2127,0.0691,0.2818,0.186656,30.756,-383.217956,-383.210428,-383.209484,-383.249649,9
39410,C1C2C3OC3CCCN12,1.124,78.08,-0.2201,0.0819,0.302,0.173811,29.984,-403.10291,-403.095468,-403.094524,-403.134592,9
39411,C1C2CCCC3CC3C12,0.2604,87.93,-0.2419,0.0804,0.3222,0.209956,32.561,-351.136668,-351.128922,-351.127977,-351.168346,9
39412,C1C2CCCC3OC3C12,1.6784,81.04,-0.2519,0.0837,0.3356,0.185655,30.929,-387.069994,-387.062439,-387.061495,-387.101653,9
39413,C1C2CCOC3CC3C12,0.9625,81.04,-0.2222,0.0794,0.3015,0.185564,31.153,-387.051567,-387.044081,-387.043137,-387.083041,9
39414,C1C2COCC3CC3C12,1.2423,81.66,-0.2444,0.0757,0.3201,0.18576,30.816,-387.060274,-387.052747,-387.051803,-387.092309,9
39415,C1C2COCC3CN3C12,0.9927,78.72,-0.2134,0.0813,0.2947,0.173543,30.07,-403.09309,-403.085677,-403.084733,-403.124924,9
39416,C1C2COCC3NC3C12,2.4951,77.95,-0.23,0.0677,0.2977,0.174428,30.117,-403.098796,-403.091393,-403.090448,-403.130342,9
39417,C1C2COCC3OC3C12,2.3503,74.21,-0.2376,0.0815,0.3191,0.161517,29.38,-422.983083,-422.97572,-422.974775,-423.014719,9
39418,C1C2OCCC3CN3C12,1.3849,78.16,-0.211,0.0843,0.2954,0.173527,30.189,-403.093504,-403.08623,-403.085285,-403.124699,9
39419,C1C2OCCC3OC3C12,2.6274,74.63,-0.2353,0.0802,0.3156,0.160972,29.525,-422.986193,-422.978861,-422.977917,-423.017678,9
39420,C1C2OCCN3CC3C12,1.8303,78.3,-0.2153,0.0776,0.2929,0.173446,30.32,-403.083712,-403.076291,-403.075346,-403.115221,9
39421,C1C2OCOC3CC3C12,0.7101,74.25,-0.2308,0.086,0.3168,0.161517,29.412,-422.98304,-422.975946,-422.975002,-423.014096,9
39422,C1CC2NC2C2NC2C1,2.2469,81.41,-0.2369,0.0689,0.3058,0.187203,30.784,-383.224858,-383.217411,-383.216467,-383.256361,9
39423,C1CC2NC2C2OC2C1,2.9955,77.57,-0.2419,0.071,0.3129,0.174303,30.049,-403.109757,-403.102373,-403.101429,-403.141276,9
39424,C1CC2OC2C2OC2C1,3.0351,73.41,-0.2588,0.0672,0.326,0.161512,29.317,-422.992371,-422.985065,-422.98412,-423.023884,9
39425,C1OCC2NC2C2NC12,2.2107,74.92,-0.2399,0.0611,0.301,0.162985,29.303,-419.13985,-419.132608,-419.131664,-419.171312,9
39426,C1OCC2OC2C2NC12,2.2251,71.27,-0.2461,0.0631,0.3092,0.150189,28.5,-439.025147,-439.018018,-439.017074,-439.056515,9
39427,C1OCC2OC2C2OC12,2.2673,67.19,-0.2529,0.0502,0.3031,0.13732,27.793,-458.906464,-458.899405,-458.898461,-458.937832,9
39428,C1C2CCCC3CCC123,0.1954,88.78,-0.2515,0.089,0.3405,0.209096,32.376,-351.153096,-351.145358,-351.144414,-351.184903,9
39429,C1C2CCCC3COC123,1.7841,81.25,-0.2182,0.0757,0.2939,0.185318,30.762,-387.072346,-387.064893,-387.063949,-387.103917,9
39430,C1C2CCCC3OCC123,1.6628,81.6,-0.2378,0.0769,0.3147,0.185391,30.62,-387.074407,-387.066953,-387.066009,-387.106001,9
39431,C1C2CCOC3CCC123,1.2971,81.8,-0.2351,0.0838,0.319,0.185279,30.84,-387.073482,-387.066027,-387.065082,-387.105053,9
39432,C1C2CCOC3COC123,1.1365,74.45,-0.2265,0.0714,0.2979,0.161181,29.349,-422.990673,-422.983448,-422.982504,-423.022084,9
39433,C1C2COCC3CCC123,1.1454,81.88,-0.2448,0.0846,0.3293,0.185504,30.535,-387.070318,-387.06294,-387.061995,-387.101812,9
39434,C1C2COCC3COC123,1.5608,74.36,-0.2266,0.0715,0.2981,0.161429,29.074,-422.988238,-422.981072,-422.980128,-423.019625,9
39435,C1C2COCC3OCC123,2.4294,74.69,-0.2397,0.068,0.3077,0.161479,28.906,-422.988781,-422.981612,-422.980668,-423.020202,9
39436,C1C2OCCC3CCC123,1.4148,81.94,-0.2398,0.0896,0.3294,0.185091,30.824,-387.070783,-387.063341,-387.062397,-387.102309,9
39437,C1C2OCCC3COC123,1.9026,74.37,-0.2217,0.0726,0.2943,0.161124,29.302,-422.988281,-422.981069,-422.980125,-423.01967,9
39438,C1C2OCCC3OCC123,0.6717,74.8,-0.242,0.076,0.3179,0.16126,29.122,-422.991285,-422.984089,-422.983144,-423.02268,9
39439,C1C2OCOC3CCC123,1.8715,74.51,-0.249,0.0807,0.3297,0.161459,29.106,-422.996682,-422.989567,-422.988623,-423.027968,9
39440,C1C2OCOC3COC123,0.5797,67.17,-0.2342,0.0643,0.2985,0.137307,27.643,-458.911801,-458.904902,-458.903957,-458.94296,9
39441,C1CC23NC2CCOC13,1.2047,78.04,-0.242,0.0777,0.3197,0.174076,29.94,-403.117607,-403.110334,-403.10939,-403.149009,9
39442,C1CC23NC2COCC13,1.112,78.13,-0.2432,0.0752,0.3183,0.174207,29.683,-403.11352,-403.106309,-403.105365,-403.144873,9
39443,C1CC23OC2CCCC13,1.9145,81.26,-0.2518,0.0797,0.3315,0.185274,30.781,-387.083371,-387.075939,-387.074994,-387.114896,9
39444,C1CC23OC2CCOC13,2.0786,74.35,-0.2468,0.0686,0.3154,0.161239,29.298,-423.001633,-422.994464,-422.99352,-423.032948,9
39445,C1CC23OC2COCC13,1.0788,74.44,-0.253,0.0675,0.3205,0.161457,29.046,-422.998289,-422.991167,-422.990223,-423.029587,9
39446,C1N2CCCC3OCC123,1.8099,78.41,-0.2298,0.0753,0.3051,0.173472,29.752,-403.111737,-403.10443,-403.103486,-403.143245,9
39447,C1N2CCOC3CCC123,0.337,78.58,-0.225,0.0747,0.2997,0.173306,30.011,-403.109036,-403.101721,-403.100777,-403.140519,9
39448,C1OC2CCCC3NC123,1.8831,77.8,-0.2419,0.0692,0.3111,0.173977,29.847,-403.117,-403.109664,-403.10872,-403.148551,9
39449,C1OC2CCCC3OC123,1.4455,74.15,-0.2511,0.0725,0.3236,0.161225,29.188,-423.000588,-422.993351,-422.992407,-423.03207,9
39450,C1OC2COCC3NC123,1.7395,70.99,-0.2489,0.0586,0.3075,0.150085,28.097,-439.030111,-439.023092,-439.022148,-439.061425,9
39451,C1OC2COCC3OC123,0.7382,67.36,-0.2533,0.0566,0.3099,0.137282,27.485,-458.912643,-458.90571,-458.904766,-458.943898,9
39452,C1C2CC=CCCOC12,0.9543,84.21,-0.2277,0.0193,0.2471,0.184789,32.022,-387.074351,-387.066486,-387.065542,-387.106311,9
39453,C1C2CCCC=CCC12,0.2189,90.33,-0.235,0.0197,0.2547,0.209066,33.466,-351.1504,-351.142225,-351.14128,-351.182773,9
39454,C1C2CCCN=COC12,2.2139,79.63,-0.2357,0.0247,0.2604,0.173665,30.798,-403.137322,-403.129655,-403.128711,-403.169194,9
39455,C1C2CCOC=NCC12,2.223,79.05,-0.2477,0.0049,0.2527,0.173602,30.784,-403.129614,-403.121862,-403.120918,-403.161654,9
39456,C1C2CN=COCCN12,1.7179,76.56,-0.2335,0.003,0.2365,0.161466,30.097,-419.168351,-419.160711,-419.159767,-419.200246,9
39457,C1C2CN=COCOC12,1.7804,72.61,-0.2548,0.0017,0.2565,0.149573,29.283,-439.060107,-439.052658,-439.051713,-439.09187,9
39458,C1C2COCC=CCC12,1.048,83.74,-0.2352,0.019,0.2542,0.185002,31.839,-387.070407,-387.062463,-387.061519,-387.10272,9
39459,C1C2COCC=CCN12,1.2985,80.54,-0.2149,0.0083,0.2232,0.173085,30.929,-403.102182,-403.094401,-403.093457,-403.134256,9
39460,C1C2NCCN=COC12,2.8317,76.88,-0.227,0.0291,0.2561,0.16218,30.117,-419.175658,-419.16814,-419.167196,-419.207354,9
39461,C1C2OCCN=COC12,1.6425,73.15,-0.2461,0.0,0.2461,0.148647,29.649,-439.047876,-439.04032,-439.039376,-439.079703,9
39462,C1CC2NC2CN=CO1,2.6781,75.95,-0.2473,0.0049,0.2521,0.162151,30.116,-419.176869,-419.169235,-419.168291,-419.208799,9
39463,C1CC2OC2CN=CO1,2.4892,71.84,-0.2546,-0.0035,0.2511,0.149304,29.411,-439.058709,-439.051152,-439.050208,-439.090625,9
39464,C1CC=CCC2OC2C1,1.4767,82.9,-0.2395,0.0188,0.2583,0.185061,31.878,-387.075095,-387.067096,-387.066152,-387.107523,9
39465,C1OCC2NC2CC=C1,1.367,79.69,-0.238,0.0056,0.2436,0.173976,30.961,-403.111638,-403.103972,-403.103027,-403.143488,9
39466,C1OCC2OC2CC=C1,1.5906,75.59,-0.2483,-0.003,0.2453,0.161141,30.257,-422.993378,-422.985787,-422.984843,-423.025219,9
39467,C1C2CCCCC1C=C2,0.1534,88.69,-0.2331,0.0258,0.2589,0.210844,31.554,-351.185011,-351.177633,-351.176689,-351.216211,9
39468,C1C2CCCOC1C=C2,1.4507,81.65,-0.2342,0.0141,0.2483,0.186525,30.217,-387.103837,-387.096672,-387.095728,-387.1349,9
39469,C1C2CCOCC1C=C2,1.1002,82.08,-0.2353,0.0241,0.2594,0.186824,29.893,-387.102895,-387.095811,-387.094867,-387.133896,9
39470,C1C2COCOC1C=C2,2.0037,74.63,-0.244,0.0107,0.2547,0.163001,28.316,-423.028416,-423.021638,-423.020694,-423.059185,9
39471,C1C2OCCOC1C=C2,0.6883,74.73,-0.2381,0.0002,0.2383,0.162679,28.649,-423.021673,-423.014828,-423.013884,-423.052462,9
39472,C1CC2OC(CO1)C=C2,0.5949,75.21,-0.2346,0.0145,0.2491,0.162437,28.572,-423.028313,-423.02139,-423.020446,-423.059285,9
39473,C1CCC2OC(C1)C=C2,1.3944,81.83,-0.232,0.0165,0.2485,0.18643,30.227,-387.111341,-387.104128,-387.103184,-387.142511,9
39474,C1COC2OC(C1)C=C2,1.9803,74.51,-0.241,0.0061,0.247,0.162448,28.713,-423.037347,-423.030409,-423.029465,-423.068309,9
39475,C1C2C=CCOCCN12,1.0451,81.1,-0.2154,-0.0054,0.21,0.173108,31.196,-403.093429,-403.085551,-403.084607,-403.12564,9
39476,C1C2CCCCC=CC12,0.4477,90.85,-0.2187,0.0191,0.2378,0.209291,33.558,-351.146148,-351.137918,-351.136974,-351.178584,9
39477,C1C2CCCOC=NC12,2.3008,80.02,-0.2339,0.0056,0.2395,0.173067,31.031,-403.134757,-403.127018,-403.126074,-403.166646,9
39478,C1C2CCOCC=CC12,1.6707,83.58,-0.2308,0.0049,0.2357,0.185495,31.949,-387.06159,-387.05368,-387.052736,-387.093661,9
39479,C1C2COCCC=CC12,1.1495,84.35,-0.2229,0.015,0.2379,0.185232,31.927,-387.064412,-387.05644,-387.055496,-387.096744,9
39480,C1C2COCOC=NC12,1.0329,72.79,-0.2426,-0.005,0.2376,0.149448,29.293,-439.058213,-439.050781,-439.049837,-439.089931,9
39481,C1C2NCCOC=NC12,2.7874,77.24,-0.2162,0.0103,0.2265,0.161695,30.408,-419.173585,-419.165987,-419.165042,-419.205334,9
39482,C1C2OCCCC=CC12,0.9089,84.83,-0.2207,0.016,0.2367,0.185107,31.962,-387.070008,-387.06212,-387.061175,-387.102046,9
39483,C1C2OCCOC=NC12,2.2238,73.76,-0.2254,0.0027,0.2281,0.148766,29.534,-439.05,-439.042508,-439.041564,-439.081755,9
39484,C1C2OCOCC=CC12,2.109,77.17,-0.2359,-0.0003,0.2356,0.161554,30.206,-422.991429,-422.983867,-422.982922,-423.023209,9
39485,C1CC2NC2C=CCO1,2.5997,80.54,-0.2318,0.0057,0.2375,0.174024,31.046,-403.111471,-403.103735,-403.102791,-403.143398,9
39486,C1CC2OC2C=CCO1,1.6999,76.75,-0.2408,-0.0056,0.2353,0.161264,30.222,-422.99657,-422.988972,-422.988028,-423.028354,9
39487,C1CC=CC2NC2CO1,1.4345,80.89,-0.2243,0.0109,0.2352,0.173988,30.917,-403.110269,-403.102566,-403.101622,-403.142258,9
39488,C1CC=CC2OC2CO1,0.5767,77.18,-0.2351,-0.0004,0.2347,0.161047,30.202,-422.996052,-422.988432,-422.987487,-423.027983,9
39489,C1CCC2NC2C=CC1,1.4066,87.55,-0.2226,0.0201,0.2427,0.198081,32.531,-367.195771,-367.187832,-367.186888,-367.227727,9
39490,C1CCC2OC2C=CC1,1.4816,83.72,-0.2363,0.0089,0.2453,0.185235,31.754,-387.081493,-387.073654,-387.07271,-387.11339,9
39491,C1C2CCCCCCC12,0.1576,90.94,-0.2564,0.0737,0.3301,0.233143,35.031,-352.348449,-352.339899,-352.338955,-352.381077,9
39492,C1C2CCCCCOC12,0.988,84.26,-0.226,0.0794,0.3054,0.208828,33.594,-388.268375,-388.260137,-388.259193,-388.300651,9
39493,C1C2CCCCOCC12,1.1864,85.17,-0.2422,0.0811,0.3233,0.208981,33.238,-388.280489,-388.272305,-388.271361,-388.312909,9
39494,C1C2CCCOCCC12,1.1624,84.6,-0.2448,0.0777,0.3225,0.209175,33.257,-388.273426,-388.265178,-388.264234,-388.306,9
39495,C1C2CCCOCCN12,1.0019,82.0,-0.2169,0.0866,0.3035,0.196911,32.592,-404.306495,-404.298366,-404.297421,-404.338909,9
39496,C1C2CCCOCOC12,0.508,77.58,-0.2383,0.0843,0.3226,0.185448,31.52,-424.201938,-424.194097,-424.193153,-424.234056,9
39497,C1C2CCOCCOC12,1.7271,77.57,-0.2227,0.0735,0.2962,0.184821,32.041,-424.183318,-424.17535,-424.174406,-424.215376,9
39498,C1C2CCOCOCC12,0.5517,78.36,-0.2568,0.0871,0.3439,0.185348,31.425,-424.208679,-424.200799,-424.199854,-424.240965,9
39499,C1C2COCCCCN12,1.4574,81.78,-0.2184,0.0811,0.2995,0.197192,32.489,-404.306611,-404.29853,-404.297586,-404.338944,9
39500,C1C2COCCCOC12,2.1685,78.75,-0.2281,0.0792,0.3074,0.184489,31.77,-424.196734,-424.188795,-424.187851,-424.228961,9
39501,C1C2COCCOCC12,1.5674,78.18,-0.2308,0.0805,0.3114,0.185241,31.586,-424.196381,-424.188505,-424.187561,-424.228499,9
39502,C1C2COCOCCN12,1.8108,74.64,-0.2261,0.0809,0.307,0.173522,30.756,-440.229791,-440.222026,-440.221082,-440.261887,9
39503,C1C2OCCCCOC12,1.0788,78.33,-0.2193,0.0775,0.2968,0.184545,31.985,-424.194526,-424.186595,-424.18565,-424.226664,9
39504,C1C2OCCOCOC12,1.6862,71.26,-0.2281,0.0727,0.3008,0.160854,30.246,-460.115946,-460.108329,-460.107385,-460.147837,9
39505,C1CC2NC2COCO1,1.6756,74.68,-0.2359,0.0688,0.3047,0.173967,30.667,-440.245429,-440.237641,-440.236697,-440.277596,9
39506,C1CC2OC2COCO1,1.6896,70.99,-0.254,0.0824,0.3364,0.161228,29.791,-460.135462,-460.12786,-460.126916,-460.167497,9
39507,C1CCC2NC2COC1,1.2751,81.49,-0.2333,0.0674,0.3007,0.197751,32.472,-404.318008,-404.309949,-404.309005,-404.350215,9
39508,C1CCC2OC2COC1,2.7008,77.76,-0.2449,0.0781,0.323,0.184837,31.622,-424.207594,-424.199667,-424.198723,-424.239836,9
39509,C1CCCC2OC2CC1,1.8614,84.28,-0.2525,0.0768,0.3293,0.208917,33.313,-388.286507,-388.278249,-388.277305,-388.319077,9
39510,C1COCC2NC2CO1,2.6046,74.79,-0.2325,0.0677,0.3002,0.173868,30.728,-440.237713,-440.229976,-440.229032,-440.269775,9
39511,C1COCC2OC2CO1,2.425,70.85,-0.2417,0.0753,0.317,0.160982,30.018,-460.120226,-460.112574,-460.11163,-460.152223,9
39512,C1COCCC2OC2C1,1.243,77.75,-0.2511,0.0778,0.3289,0.184777,31.72,-424.206892,-424.198869,-424.197924,-424.239365,9
39513,C1C=C2C=CCC3C1C23,0.5385,84.3,-0.2142,0.0079,0.2221,0.162685,28.172,-348.735392,-348.728836,-348.727892,-348.765822,9
39514,C1C=C2CC=CC3C1C23,0.2708,85.53,-0.206,0.0143,0.2203,0.162977,27.975,-348.740979,-348.734489,-348.733545,-348.771339,9
39515,C1C=C2CC=CC3C2N13,1.7943,81.5,-0.2142,0.0013,0.2155,0.150859,27.298,-364.772708,-364.766292,-364.765347,-364.803025,9
39516,C1N=C2NC=NC3C1C23,1.358,73.27,-0.2359,-0.0205,0.2155,0.128677,25.31,-396.89731,-396.891287,-396.890343,-396.927363,9
39517,C1C=C2CCCC3C1C23,0.5242,86.66,-0.2162,0.0192,0.2354,0.186966,29.497,-349.951773,-349.944906,-349.943962,-349.982535,9
39518,C1C=C2CCOC3C1C23,0.8977,79.96,-0.219,0.0111,0.2301,0.162743,27.948,-385.865769,-385.859126,-385.858182,-385.896427,9
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39539,C1C=CC2=CCCCC12,0.359,93.24,-0.2024,-0.0051,0.1973,0.1865,30.456,-349.997411,-349.990037,-349.989093,-350.028971,9
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39541,C1C=CC2=CCOCC12,1.4265,86.13,-0.2103,-0.0128,0.1974,0.16248,28.886,-385.912105,-385.904964,-385.90402,-385.943525,9
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39545,C1C=CC2C3C4C3C2C14,0.3293,82.1,-0.2293,0.0254,0.2547,0.163259,26.895,-348.718819,-348.712703,-348.711759,-348.748868,9
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39554,C1C=CC2C3C=CC2C13,0.3684,84.33,-0.2195,0.0019,0.2214,0.162955,27.655,-348.735808,-348.729523,-348.728579,-348.765916,9
39555,C1C=CC2C3C=CC2N13,1.0662,80.72,-0.2072,-0.0034,0.2038,0.150671,27.177,-364.761507,-364.755298,-364.754354,-364.791533,9
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39557,C1C=CC2C3C=CCC123,0.2581,85.38,-0.2123,0.0102,0.2225,0.162172,28.559,-348.766175,-348.75945,-348.758506,-348.796821,9
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39560,C1C=CC2C=CC3C1C23,0.2292,82.65,-0.2197,0.02,0.2398,0.163381,27.796,-348.760712,-348.754294,-348.75335,-348.791049,9
39561,C1C=CC2C=CC3C1N23,1.5896,79.31,-0.2139,0.011,0.2249,0.151526,26.962,-364.800421,-364.794126,-364.793182,-364.830654,9
39562,C1C=CC2N=CN3C1C23,2.1492,74.54,-0.2401,-0.001,0.239,0.140118,25.915,-380.85982,-380.853638,-380.852694,-380.890063,9
39563,C1N=CN2C=NC3C1C23,1.2832,70.46,-0.2318,-0.0148,0.217,0.128658,24.832,-396.911602,-396.90559,-396.904646,-396.941752,9
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39565,C1C=CC2C=CCCC12,0.357,88.58,-0.2268,0.0208,0.2475,0.186056,30.49,-349.977718,-349.970402,-349.969458,-350.009164,9
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39567,C1C=CC2N=COCC12,2.2819,76.7,-0.2396,0.0139,0.2535,0.151299,27.646,-401.961967,-401.955117,-401.954173,-401.993137,9
39568,C1CC2OC=NC2C=C1,2.0893,76.35,-0.2422,0.0093,0.2516,0.151362,27.64,-401.965317,-401.958485,-401.957541,-401.99645,9
39569,C1N=CN2C=NCCC12,1.2545,79.37,-0.22,-0.0028,0.2172,0.152355,27.424,-398.160265,-398.153229,-398.152285,-398.191939,9
39570,C1OC2OC=NC2C=C1,1.8779,69.34,-0.2482,-0.001,0.2472,0.127049,26.144,-437.878177,-437.871589,-437.870645,-437.909118,9
39571,C1C=CC2CC1CC=C2,0.388,86.86,-0.2219,0.016,0.2379,0.187067,29.964,-349.985963,-349.978861,-349.977917,-350.017176,9
39572,C1C=CC2CC1OC=N2,2.3447,75.33,-0.2371,0.0095,0.2465,0.152103,27.216,-401.978687,-401.972111,-401.971167,-402.009395,9
39573,C1C=CC2OC1CC=C2,1.3025,79.72,-0.2281,0.0085,0.2367,0.162677,28.692,-385.905215,-385.898218,-385.897274,-385.936789,9
39574,C1C=CC2CC1N=CO2,2.0558,75.35,-0.2439,0.0036,0.2475,0.152192,27.161,-401.979997,-401.973473,-401.972529,-402.010566,9
39575,C1C=CC2CC=CC1C2,0.1455,87.12,-0.2355,0.0306,0.2661,0.187196,29.833,-349.990538,-349.98356,-349.982616,-350.021379,9
39576,C1C=CC2CC=CC1O2,1.2228,80.03,-0.2421,0.0231,0.2652,0.162831,28.541,-385.91124,-385.904458,-385.903514,-385.941973,9
39577,C1C=CC2CC=CCC12,0.1283,88.22,-0.2344,0.0252,0.2596,0.186216,30.353,-349.983653,-349.97639,-349.975446,-350.015005,9
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39579,C1C=CC2OC=NCC12,2.323,76.51,-0.2447,0.006,0.2507,0.151364,27.591,-401.965035,-401.958244,-401.9573,-401.996078,9
39580,C1C=CCC2N=COC12,1.7283,76.19,-0.2488,0.0145,0.2633,0.151548,27.471,-401.973151,-401.966405,-401.96546,-402.00413,9
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39582,C1C=CC2CCC=CC12,0.2069,88.64,-0.2333,0.0241,0.2575,0.186163,30.44,-349.977801,-349.970504,-349.96956,-350.009218,9
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39584,C1C=CC2OCC=CC12,1.2353,81.63,-0.2321,0.0155,0.2477,0.161993,28.949,-385.893095,-385.886067,-385.885122,-385.924278,9
39585,C1CC2N=COC2C=C1,1.89,76.35,-0.2449,0.0071,0.252,0.151308,27.659,-401.964689,-401.957856,-401.956912,-401.995811,9
39586,C1C=CC2CCCC=C12,0.1215,89.83,-0.2216,0.0273,0.2489,0.18612,30.579,-349.989988,-349.982579,-349.981635,-350.021582,9
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39590,C1CN=C2NC=NC2C1,0.7395,77.95,-0.2233,-0.0003,0.223,0.15242,28.033,-398.167298,-398.160325,-398.159381,-398.198533,9
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39592,C1C=CC2CCCCC12,0.2312,90.24,-0.2329,0.0273,0.2602,0.210206,31.804,-351.190888,-351.183364,-351.182419,-351.222425,9
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39594,C1C=CC2CCOCC12,1.2507,83.28,-0.2353,0.0208,0.2561,0.186359,30.19,-387.105359,-387.098093,-387.097148,-387.136733,9
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39600,C1CC2N=COC2CO1,0.7669,71.32,-0.2539,0.0103,0.2642,0.151545,27.406,-439.091339,-439.084545,-439.083601,-439.122398,9
39601,C1CC2OC=NC2CO1,1.8303,71.26,-0.2542,0.0104,0.2647,0.151582,27.379,-439.09231,-439.085528,-439.084584,-439.123355,9
39602,C1CCC2N=COC2C1,2.0193,78.12,-0.246,0.0184,0.2644,0.175483,29.01,-403.180398,-403.173345,-403.172401,-403.211627,9
39603,C1COC2OC=NC2C1,2.0186,71.07,-0.2454,0.0091,0.2545,0.1514,27.45,-439.094944,-439.088145,-439.0872,-439.126005,9
39604,C1C=CC=CC#CC=C1,1.2421,90.77,-0.2027,-0.0567,0.1459,0.137966,29.889,-347.524481,-347.516926,-347.515981,-347.556108,9
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39607,C1C=CCC#CCC=C1,0.5625,88.22,-0.2316,0.012,0.2435,0.160944,31.952,-348.719826,-348.711635,-348.710691,-348.752357,9
39608,C1N=CNC=NCC#C1,0.946,78.84,-0.2298,-0.0329,0.1969,0.126194,29.558,-396.846518,-396.838782,-396.837838,-396.878531,9
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39610,C1C=CCC11CN=CO1,1.9064,76.0,-0.2442,0.0171,0.2613,0.149862,28.416,-401.978248,-401.970944,-401.97,-402.010517,9
39611,C1N=COC11CN=CO1,0.2471,64.6,-0.266,0.0022,0.2682,0.114949,25.606,-453.976684,-453.969938,-453.968994,-454.008199,9
39612,C1C=CCC=CCC=C1,0.0098,90.44,-0.2293,0.0123,0.2415,0.184986,32.791,-349.953943,-349.945893,-349.944948,-349.986022,9
39613,C1CC#CC=CCC=C1,0.9402,90.02,-0.2194,-0.0155,0.2039,0.161246,31.715,-348.73156,-348.72358,-348.722635,-348.763571,9
39614,C1C=CC#CCOC=N1,0.9587,78.43,-0.2358,-0.0309,0.205,0.125524,29.097,-400.69883600000003,-400.691272,-400.690327,-400.73056,9
39615,C1CC#CCC=CC=C1,0.7491,89.41,-0.2286,0.0024,0.2311,0.160667,32.009,-348.721526,-348.713294,-348.71235,-348.754049,9
39616,C1CC(=C2CC=CC2)C1,0.1186,92.61,-0.2124,0.0237,0.2362,0.183082,32.304,-349.959277,-349.950754,-349.94981,-349.99355,9
39617,C1C=CCC1=C2COC2,2.0446,84.77,-0.2225,0.0132,0.2357,0.159571,30.408,-385.875568,-385.867424,-385.86648,-385.909103,9
39618,C1CC(=C2CCC=C2)C1,0.2277,99.05,-0.1947,-0.007,0.1877,0.183629,32.179,-349.96634,-349.957765,-349.956821,-350.000787,9
39619,C1CC(=C2COC2)C=C1,2.4064,90.67,-0.2062,-0.0174,0.1888,0.160115,30.277,-385.882637,-385.87446,-385.873516,-385.916217,9
39620,C1CCC(=C2CCC2)C1,0.1334,95.03,-0.2135,0.0249,0.2384,0.207143,33.843,-351.166774,-351.157876,-351.156932,-351.201508,9
39621,C1CC(=C2CCOC2)C1,1.6336,87.61,-0.2237,0.0166,0.2403,0.183354,32.167,-387.083794,-387.075129,-387.074185,-387.118241,9
39622,C1CCC(=C2COC2)C1,2.3042,87.15,-0.2223,0.0148,0.2371,0.183696,31.929,-387.083392,-387.074906,-387.073961,-387.117198,9
39623,C1COCC1=C2COC2,1.28,79.83,-0.2319,0.0059,0.2378,0.159802,30.269,-422.999584,-422.9913,-422.990356,-423.033336,9
39624,C1CC(C1)C12CC(C1)C2,0.1915,90.12,-0.2729,0.0905,0.3633,0.208043,32.24,-351.098697,-351.090688,-351.089744,-351.131743,9
39625,C1CC(C1)C12CC(C1)O2,1.6709,83.0,-0.2314,0.087,0.3184,0.1834,31.313,-387.015019,-387.007118,-387.006173,-387.047864,9
39626,C1CC(C1)C12CN(C1)C2,2.0364,86.01,-0.2223,0.0789,0.3012,0.196489,31.399,-367.1218,-367.113882,-367.112938,-367.1549,9
39627,C1CC(O1)C12CC(C1)C2,1.5648,82.81,-0.2399,0.0821,0.322,0.184274,30.485,-387.020777,-387.012921,-387.011977,-387.054027,9
39628,C1CC(O1)C12CC(C1)O2,1.8878,75.54,-0.2362,0.0773,0.3135,0.159625,29.518,-422.934793,-422.927072,-422.926128,-422.967843,9
39629,C1CC(O1)C12CN(C1)C2,2.5123,78.7,-0.2223,0.0732,0.2955,0.172767,29.637,-403.04306,-403.035308,-403.034364,-403.076306,9
39630,C1OCC1C12CC(C1)C2,1.8042,82.23,-0.2429,0.0809,0.3237,0.184318,30.366,-387.016334,-387.00847,-387.007526,-387.04984,9
39631,C1OCC1C12CC(C1)O2,1.9084,74.92,-0.2386,0.0762,0.3148,0.159593,29.455,-422.930337,-422.922581,-422.921637,-422.963716,9
39632,C1OCC1C12CN(C1)C2,1.6399,78.22,-0.2306,0.0704,0.3011,0.172768,29.513,-403.038945,-403.031163,-403.030218,-403.072633,9
39633,C1CC=C(C1)C2CCC2,0.152,93.46,-0.2215,0.0307,0.2522,0.208152,33.251,-351.165264,-351.156662,-351.155718,-351.199136,9
39634,C1CC(C1)C2=CCOC2,1.8546,86.46,-0.2233,0.0198,0.2431,0.183903,31.685,-387.081893,-387.073401,-387.072457,-387.116027,9
39635,C1CC(C1)C2=NCCO2,1.1122,80.89,-0.2381,0.0287,0.2668,0.1731,30.524,-403.160547,-403.152153,-403.151209,-403.195118,9
39636,C1CC(O1)C1=CCCC1,1.654,86.0,-0.2313,0.0157,0.247,0.184279,31.544,-387.087996,-387.079554,-387.078609,-387.121997,9
39637,C1CC(O1)C1=CCOC1,2.4918,78.94,-0.2294,0.0052,0.2345,0.16001,29.978,-423.003718,-422.995384,-422.99444,-423.037945,9
39638,C1CC(O1)C1=NCCO1,1.2203,73.09,-0.2452,0.0114,0.2566,0.149277,28.773,-439.07752,-439.069351,-439.068407,-439.111969,9
39639,C1CN(C1)C2=NCCO2,1.6574,79.1,-0.2073,0.0588,0.2661,0.161845,29.588,-419.209859,-419.201581,-419.200637,-419.243744,9
39640,C1CC=C(C1)C2COC2,1.8114,85.26,-0.2314,0.0213,0.2528,0.184405,31.403,-387.083117,-387.074643,-387.073699,-387.117509,9
39641,C1C=C(CO1)C2COC2,2.0647,78.45,-0.2319,0.0097,0.2416,0.160136,29.846,-422.999013,-422.990663,-422.989719,-423.033514,9
39642,C1COC(=N1)C2COC2,2.8052,73.02,-0.2464,0.0185,0.2648,0.149346,28.68,-439.077051,-439.068848,-439.067903,-439.111687,9
39643,C1CC(C1)C1C2CC1C2,0.0916,90.75,-0.2778,0.0928,0.3707,0.208393,31.816,-351.091421,-351.083522,-351.082577,-351.124379,9
39644,C1CC(C1)C1C2CC1O2,2.0567,82.91,-0.2316,0.085,0.3166,0.183742,30.84,-387.003003,-386.995188,-386.994244,-387.035978,9
39645,C1CC(O1)C1C2CC1C2,1.604,83.51,-0.2386,0.0807,0.3193,0.184634,30.102,-387.013824,-387.006086,-387.005142,-387.046969,9
39646,C1CC(O1)C1C2CC1O2,2.5496,75.71,-0.2344,0.0716,0.306,0.159873,29.15,-422.924576,-422.916908,-422.915964,-422.957814,9
39647,C1CC(O1)C1C2CN1C2,2.5336,79.04,-0.2305,0.0711,0.3016,0.172832,29.327,-403.03624,-403.028641,-403.027697,-403.069104,9
39648,C1CN(C1)C1C2CC1O2,2.2529,80.04,-0.2192,0.0789,0.2981,0.171889,29.844,-403.043509,-403.035829,-403.034885,-403.076314,9
39649,C1OCC1C1C2CC1C2,1.9305,82.8,-0.242,0.0843,0.3263,0.184626,29.971,-387.00943,-387.001626,-387.000681,-387.043125,9
39650,C1OCC1C1C2CC1O2,1.8893,75.13,-0.2404,0.0728,0.3132,0.159886,29.026,-422.920235,-422.912525,-422.911581,-422.95379,9
39651,C1OCC1N1C2CC1C2,2.3823,79.64,-0.2183,0.0805,0.2988,0.172112,29.702,-403.035101,-403.027533,-403.026589,-403.067633,9
39652,C1CC(C1)C1C2CCC12,0.2474,89.76,-0.2445,0.0867,0.3312,0.207867,32.798,-351.113557,-351.10528,-351.104336,-351.146955,9
39653,C1CC(C1)C1C2COC12,1.5525,82.55,-0.2309,0.0795,0.3104,0.183811,31.19,-387.028991,-387.020968,-387.020023,-387.062252,9
39654,C1CC(O1)C1C2CCC12,1.6387,82.68,-0.2338,0.0851,0.3189,0.184132,31.077,-387.035994,-387.027888,-387.026943,-387.069569,9
39655,C1CC(O1)C1C2CCN12,1.3693,77.94,-0.2221,0.0706,0.2926,0.172591,30.189,-403.070312,-403.062433,-403.061489,-403.103232,9
39656,C1CC(O1)C1C2COC12,1.8563,74.0,-0.226,0.073,0.299,0.160314,29.304,-422.948427,-422.940703,-422.939759,-422.981568,9
39657,C1CC2C1C2C1COC1,2.1876,81.88,-0.2406,0.0831,0.3237,0.184101,30.96,-387.031623,-387.023443,-387.022499,-387.065679,9
39658,C1CC2C1N2C1COC1,2.8433,78.99,-0.2404,0.0794,0.3198,0.171953,30.197,-403.068722,-403.060723,-403.059779,-403.102577,9
39659,C1OC2C1C2C1COC1,2.2736,74.72,-0.2394,0.0725,0.3118,0.159996,29.363,-422.946832,-422.938912,-422.937968,-422.980651,9
39660,C1CC(C1)C1CC=CC1,0.0823,90.27,-0.2333,0.0321,0.2655,0.207944,33.046,-351.159918,-351.151451,-351.150507,-351.193552,9
39661,C1CC(C1)C1CN=CO1,1.8213,78.29,-0.2453,0.0254,0.2707,0.1733,30.18,-403.154529,-403.146494,-403.14555,-403.188005,9
39662,C1CC(O1)C1CC=CC1,1.5573,83.11,-0.2318,0.0293,0.2611,0.18417,31.328,-387.084319,-387.075987,-387.075043,-387.118253,9
39663,C1CC(O1)C1CN=CO1,2.9463,71.05,-0.2424,0.0263,0.2687,0.149523,28.377,-439.077218,-439.069401,-439.068457,-439.110681,9
39664,C1OCC1C1CC=CC1,1.9583,82.44,-0.24,0.0242,0.2642,0.184178,31.198,-387.078025,-387.069673,-387.068729,-387.112162,9
39665,C1OCC1C1CN=CO1,0.3447,71.22,-0.25,0.0182,0.2681,0.149402,28.406,-439.071135,-439.063161,-439.062217,-439.10533,9
39666,C1C=CCN1C2COC2,2.4088,80.33,-0.2093,0.0179,0.2272,0.171922,30.524,-403.112185,-403.10394,-403.102996,-403.145917,9
39667,C1CC(C1)C1CCC=C1,0.1185,91.77,-0.2333,0.0296,0.2628,0.208025,33.098,-351.160244,-351.151731,-351.150787,-351.193931,9
39668,C1CC(C1)C1COC=N1,1.3842,78.83,-0.2464,0.022,0.2684,0.173359,30.17,-403.152205,-403.144134,-403.14319,-403.185822,9
39669,C1CC(C1)C1OCC=C1,1.3888,85.16,-0.2276,0.018,0.2456,0.183641,31.646,-387.081548,-387.073178,-387.072234,-387.1154,9
39670,C1CC(O1)C1CCC=C1,1.4992,83.66,-0.2331,0.0284,0.2616,0.184228,31.318,-387.082765,-387.074426,-387.073482,-387.116742,9
39671,C1CC(O1)C1COC=N1,1.3493,71.38,-0.2405,0.0216,0.2621,0.14971,28.328,-439.076384,-439.068566,-439.067622,-439.109879,9
39672,C1CC(O1)C1OCC=C1,0.4717,77.59,-0.228,0.0143,0.2423,0.15995,29.896,-423.004478,-422.996289,-422.995344,-423.038464,9
39673,C1OCC1C1CCC=C1,2.011,83.73,-0.2415,0.0214,0.2628,0.184214,31.288,-387.078141,-387.069724,-387.06878,-387.11238,9
39674,C1OCC1C1COC=N1,2.0661,71.65,-0.2456,0.015,0.2607,0.149476,28.393,-439.069415,-439.061402,-439.060457,-439.103774,9
39675,C1OCC1C1OCC=C1,3.0601,76.2,-0.2371,0.0087,0.2458,0.160193,29.626,-422.999571,-422.991516,-422.990572,-423.033176,9
39676,C1CCC(C1)C2CCC2,0.0664,92.61,-0.2813,0.0829,0.3643,0.231649,34.765,-352.367455,-352.358323,-352.357378,-352.402745,9
39677,C1CC(C1)C1CCCO1,1.5168,85.61,-0.2383,0.0838,0.3221,0.207947,33.023,-388.291977,-388.283265,-388.282321,-388.326324,9
39678,C1CC(C1)C1CCOC1,1.3976,85.3,-0.2457,0.0796,0.3253,0.208139,32.867,-388.286032,-388.277346,-388.276402,-388.320475,9
39679,C1CC(C1)C1COCO1,1.2153,78.0,-0.2499,0.0847,0.3346,0.184265,31.262,-424.213521,-424.20509,-424.204146,-424.247601,9
39680,C1CC(C1)C2OCCO2,0.9277,78.82,-0.2491,0.0907,0.3398,0.183819,31.474,-424.215681,-424.207075,-424.206131,-424.250371,9
39681,C1CC(O1)C1CCCC1,1.5792,85.34,-0.2387,0.0804,0.3191,0.208147,32.887,-388.290882,-388.282135,-388.281191,-388.325654,9
39682,C1CC(O1)C1CCCO1,0.7251,77.78,-0.2323,0.0831,0.3154,0.184539,31.089,-424.216109,-424.207741,-424.206797,-424.250138,9
39683,C1CC(O1)C1CCOC1,2.0899,77.5,-0.2385,0.0783,0.3168,0.184494,31.136,-424.208802,-424.200234,-424.19929,-424.24425,9
39684,C1CC(O1)C1COCO1,1.901,70.3,-0.2428,0.0778,0.3206,0.1608,29.346,-460.137199,-460.129089,-460.128145,-460.171028,9
39685,C1CC(O1)C1OCCO1,2.0868,71.75,-0.2375,0.079,0.3165,0.160068,29.772,-460.136571,-460.128239,-460.127295,-460.171072,9
39686,C1CCC(C1)C2COC2,2.0277,84.75,-0.2408,0.0728,0.3135,0.207858,32.943,-388.285644,-388.276597,-388.275653,-388.321937,9
39687,C1OCC1C1CCCO1,2.8786,78.1,-0.2402,0.075,0.3152,0.184113,31.205,-424.208696,-424.200044,-424.1991,-424.244481,9
39688,C1OCC1C1CCOC1,1.6303,77.44,-0.2444,0.0697,0.314,0.184303,31.044,-424.203734,-424.195118,-424.194174,-424.238918,9
39689,C1OCC1C1COCO1,1.5803,70.85,-0.2485,0.075,0.3235,0.160311,29.528,-460.130073,-460.121656,-460.120712,-460.16518,9
39690,C1COC(O1)C2COC2,2.6718,71.45,-0.2441,0.0794,0.3235,0.160125,29.612,-460.134466,-460.12601,-460.125066,-460.169589,9
39691,C1CC(C1)N=C2CCO2,2.2174,85.03,-0.2423,0.0276,0.27,0.171847,31.439,-403.133337,-403.12481,-403.123866,-403.168012,9
39692,C1COC1=NC2COC2,4.1059,75.28,-0.2371,0.0145,0.2516,0.147829,29.679,-439.04994,-439.041536,-439.040592,-439.085236,9
39693,C1CC11C2C3C2C2C3C12,0.1121,81.6,-0.2175,0.0904,0.3079,0.161548,28.055,-348.691144,-348.684731,-348.683787,-348.721528,9
39694,C1CC11C2C3C2C2C3N12,1.4966,77.95,-0.2245,0.0756,0.3001,0.149708,27.171,-364.734568,-364.728305,-364.727361,-364.764822,9
39695,C1CC11C2C3C2N2C3C12,1.8287,77.73,-0.222,0.0762,0.2982,0.149977,27.068,-364.733576,-364.727278,-364.726334,-364.763922,9
39696,C1NC11C2C3C2N2C3C12,1.9246,74.04,-0.2235,0.0667,0.2901,0.138769,26.132,-380.774206,-380.768076,-380.767131,-380.804441,9
39697,C1OC11C2C3C2C2C3C12,1.9269,73.89,-0.2237,0.0751,0.2989,0.137652,26.36,-384.615773,-384.609628,-384.608684,-384.646007,9
39698,C1OC11C2C3C2N2C3C12,2.912,70.16,-0.2304,0.0604,0.2908,0.125988,25.394,-400.656457,-400.65043,-400.649486,-400.686641,9
39699,C1CC11C2C3C4C1C2N34,1.9482,77.59,-0.2265,0.0811,0.3077,0.149804,26.801,-364.704358,-364.698066,-364.697122,-364.734763,9
39700,C1CC11C2C3C4C2C1N34,1.7912,78.44,-0.2248,0.0817,0.3065,0.149593,26.912,-364.701166,-364.694854,-364.693909,-364.731564,9
39701,C1CC11C2C3C4C3C1C24,0.1474,82.18,-0.237,0.0957,0.3328,0.161184,27.847,-348.659455,-348.653036,-348.652092,-348.689892,9
39702,C1CC11C2C3C4C3N1C24,1.5127,78.36,-0.2187,0.0834,0.3021,0.149397,27.04,-364.69485,-364.688567,-364.687623,-364.725153,9
39703,C1CC11C2C3C4C3N2C14,1.7571,78.53,-0.2185,0.0768,0.2952,0.149693,26.882,-364.697622,-364.691312,-364.690368,-364.728028,9
39704,C1NC11C2C3C4C2C1N34,0.6709,74.59,-0.2311,0.0674,0.2985,0.138382,26.007,-380.740722,-380.734571,-380.733627,-380.771013,9
39705,C1NC11C2C3C4C3N2C14,2.7603,74.69,-0.2224,0.0686,0.291,0.138477,25.972,-380.737003,-380.730865,-380.729921,-380.767277,9
39706,O1CC11C2C3N4C3C1C24,1.7509,70.06,-0.2385,0.0672,0.3057,0.126034,25.021,-400.629996,-400.623999,-400.623055,-400.660229,9
39707,C1OC11C2C3C4C2C1N34,1.2899,70.65,-0.2356,0.0642,0.2998,0.125618,25.285,-400.622453,-400.616399,-400.615455,-400.652706,9
39708,C1OC11C2C3C4C3C1C24,1.8943,74.32,-0.2371,0.0833,0.3204,0.137308,26.187,-384.582748,-384.576597,-384.575653,-384.613033,9
39709,C1OC11C2C3C4C3N2C14,3.3541,70.73,-0.2288,0.0593,0.288,0.125709,25.245,-400.618353,-400.612319,-400.611375,-400.648574,9
39710,C1CC11C2C3C=CC1C23,0.3857,83.32,-0.2175,0.0176,0.2351,0.161217,28.865,-348.705565,-348.698847,-348.697903,-348.736229,9
39711,C1CC11C2C3C=CC1N23,1.7261,79.4,-0.2104,0.0021,0.2125,0.149716,27.909,-364.749649,-364.743027,-364.742083,-364.780303,9
39712,C1CC11C2C=CC3C2N13,1.4145,79.96,-0.2252,0.002,0.2271,0.149361,28.127,-364.745298,-364.73868,-364.737736,-364.775866,9
39713,C1NC11C2C3C1N=CN23,2.1969,71.37,-0.2381,-0.0135,0.2246,0.126927,25.865,-396.847548,-396.841273,-396.840328,-396.877971,9
39714,C1NC11C2C3C=CC1N23,2.4071,75.68,-0.2167,-0.0043,0.2124,0.138513,26.981,-380.789749,-380.783297,-380.782353,-380.820287,9
39715,C1OC11C2C3C1N=CN23,3.0461,67.74,-0.2467,-0.0147,0.2319,0.11416,25.09,-416.729017,-416.722858,-416.721914,-416.759375,9
39716,C1OC11C2C3C=CC1C23,1.647,75.42,-0.2212,0.0074,0.2287,0.137295,27.211,-384.62979,-384.623328,-384.622384,-384.660328,9
39717,C1OC11C2C3C=CC1N23,2.937,71.66,-0.2187,-0.0091,0.2096,0.1257,26.288,-400.671986,-400.665622,-400.664678,-400.702495,9
39718,C1CC11C2C3C=CC2C13,0.0005,84.45,-0.2181,0.0083,0.2264,0.160839,28.73,-348.675405,-348.668704,-348.66776,-348.706071,9
39719,C1CC11C2C3C=CC2N13,1.5846,80.7,-0.2172,-0.0061,0.2111,0.149011,28.099,-364.706841,-364.700234,-364.69929,-364.737398,9
39720,C1OC11C2C3C=CC2C13,1.7522,76.5,-0.2223,0.0016,0.2239,0.137122,27.031,-384.601918,-384.595508,-384.594564,-384.632394,9
39721,C1CC11C2C3CC1CC23,0.1245,84.81,-0.2444,0.0969,0.3412,0.186506,29.361,-349.954746,-349.948029,-349.947085,-349.98537,9
39722,C1CC11C2C3CC1CN23,1.6837,81.06,-0.2325,0.097,0.3295,0.174848,28.445,-365.994546,-365.987943,-365.986998,-366.025129,9
39723,C1CC11C2C3CC1OC23,1.4293,77.39,-0.2281,0.0954,0.3235,0.162212,27.987,-385.870585,-385.864067,-385.863123,-385.901139,9
39724,C1CC11C2C3OC1OC23,1.8641,69.8,-0.2387,0.0867,0.3254,0.138133,26.406,-421.789712,-421.783453,-421.782509,-421.820143,9
39725,C1CC11C2CC3C(C2)N13,1.5742,81.29,-0.2374,0.0988,0.3362,0.174667,28.523,-365.997568,-365.990987,-365.990043,-366.028078,9
39726,C1NC11C2C3CC1CN23,2.7836,77.36,-0.2363,0.0784,0.3147,0.163604,27.544,-382.034916,-382.028469,-382.027525,-382.065401,9
39727,C1NC11C2C3CC1OC23,1.931,73.7,-0.2274,0.0825,0.31,0.151078,27.013,-401.911124,-401.904786,-401.903841,-401.941557,9
39728,C1NC11C2C3OC1OC23,0.9267,66.16,-0.2358,0.0732,0.309,0.126892,25.48,-437.829076,-437.822982,-437.822038,-437.859397,9
39729,C1OC11C2C3CC1CC23,1.8406,77.32,-0.2501,0.0949,0.345,0.162605,27.7,-385.879977,-385.873514,-385.87257,-385.910474,9
39730,C1OC11C2C3CC1CN23,2.6478,73.63,-0.2437,0.087,0.3307,0.150882,26.802,-401.918238,-401.911892,-401.910947,-401.948681,9
39731,C1OC11C2C3CC1OC23,2.8616,69.85,-0.2344,0.0879,0.3223,0.138318,26.289,-421.793309,-421.78707,-421.786126,-421.82369,9
39732,C1OC11C2C3OC1OC23,2.2648,62.3,-0.2415,0.0798,0.3213,0.114122,24.761,-457.710342,-457.704349,-457.703405,-457.740608,9
39733,C1CC11C2C3CC=C1C23,0.9012,87.18,-0.2039,-0.0325,0.1714,0.159883,29.487,-348.632847,-348.625879,-348.624935,-348.663744,9
39734,C1CC11C2C3N2CC=C13,1.013,83.03,-0.2088,-0.0474,0.1615,0.147898,28.835,-364.663656,-364.656764,-364.65582,-364.694508,9
39735,C1CC11N2C3CC=C1C23,0.9191,83.68,-0.2084,-0.0391,0.1693,0.147947,28.868,-364.669212,-364.662313,-364.661368,-364.700047,9
39736,C1NC11C2C3CC=C1C23,1.3623,83.29,-0.2137,-0.0408,0.1729,0.148815,28.49,-364.677219,-364.670445,-364.669501,-364.70798,9
39737,C1NC11C2C3CN=C1N23,1.2933,74.63,-0.2419,-0.0559,0.186,0.125688,26.573,-396.786939,-396.780429,-396.779485,-396.817574,9
39738,C1NC11C2C3N2CC=C13,1.8517,79.26,-0.2171,-0.0553,0.1618,0.136853,27.803,-380.707864,-380.701178,-380.700234,-380.738568,9
39739,C1OC11C2C3CC=C1C23,2.4336,79.39,-0.2239,-0.0425,0.1814,0.136177,27.629,-384.561647,-384.555008,-384.554064,-384.59234,9
39740,C1OC11C2C3CN=C1N23,2.8983,70.91,-0.2523,-0.0593,0.193,0.113064,25.714,-416.669245,-416.662873,-416.661929,-416.6998,9
39741,C1OC11C2C3N2CC=C13,2.0947,75.35,-0.2256,-0.0572,0.1685,0.124201,26.943,-400.59176,-400.58521,-400.584266,-400.622394,9
39742,C1CC11C2C3C1CCN23,1.4087,81.63,-0.2294,0.0949,0.3242,0.173631,29.254,-365.961209,-365.954259,-365.953315,-365.9922,9
39743,C1CC11C2C3CCC1C23,0.3154,85.18,-0.2368,0.0954,0.3322,0.18531,30.214,-349.923035,-349.915926,-349.914982,-349.954153,9
39744,C1CC11C2C3CCC1N23,1.6705,81.35,-0.2223,0.0867,0.309,0.173772,29.316,-365.968607,-365.961574,-365.96063,-365.999754,9
39745,C1CC11C2C3COC1C23,1.597,78.18,-0.2345,0.0912,0.3257,0.161346,28.625,-385.842741,-385.835877,-385.834933,-385.873729,9
39746,C1CC11C2C3OCC1C23,1.5438,78.18,-0.2219,0.0933,0.3151,0.161136,28.649,-385.839142,-385.832303,-385.831359,-385.870092,9
39747,C1CC11C2OCC3C2N13,0.4713,74.42,-0.2331,0.0841,0.3172,0.149492,27.838,-401.880558,-401.873831,-401.872887,-401.911393,9
39748,C1NC11C2C3C1CCN23,2.472,77.91,-0.2259,0.0738,0.2997,0.162488,28.297,-382.003687,-381.996898,-381.995954,-382.034591,9
39749,C1NC11C2C3CCC1N23,2.5195,77.66,-0.2283,0.0762,0.3045,0.162594,28.372,-382.009226,-382.002364,-382.00142,-382.040264,9
39750,C1NC11C2C3COC1C23,0.9912,74.42,-0.2328,0.084,0.3167,0.150149,27.704,-401.883295,-401.876587,-401.875643,-401.914202,9
39751,C1OC11C2C3C1CCN23,2.0021,74.35,-0.2375,0.0862,0.3238,0.149856,27.511,-401.889028,-401.882337,-401.881392,-401.919906,9
39752,C1OC11C2C3CCC1C23,1.9508,77.67,-0.2465,0.085,0.3315,0.161349,28.581,-385.848143,-385.841273,-385.840329,-385.879175,9
39753,C1OC11C2C3CCC1N23,2.9662,73.97,-0.2345,0.0748,0.3093,0.14975,27.692,-401.891879,-401.885099,-401.884155,-401.922906,9
39754,C1OC11C2C3COC1C23,2.1469,70.68,-0.2396,0.0795,0.3191,0.137332,27.018,-421.765959,-421.759332,-421.758388,-421.796849,9
39755,C1OC11C2C3OCC1C23,0.8975,70.68,-0.2371,0.086,0.3231,0.137164,27.026,-421.763839,-421.757246,-421.756302,-421.794683,9
39756,C1CC11C2C3CCC2C13,0.2588,87.29,-0.2548,0.1042,0.3591,0.185161,29.906,-349.903044,-349.895987,-349.895042,-349.934131,9
39757,C1CC11C2C3COC2C13,1.4415,79.56,-0.2351,0.1053,0.3404,0.16111,28.404,-385.822674,-385.815905,-385.81496,-385.853543,9
39758,C1NC11C2C3CCN2C13,2.5586,80.15,-0.2297,0.0855,0.3151,0.162086,28.284,-381.973957,-381.967188,-381.966244,-382.004815,9
39759,C1NC11C2C3COC2C13,2.2064,75.72,-0.2393,0.0823,0.3215,0.150037,27.44,-401.865037,-401.858452,-401.857508,-401.89577,9
39760,C1OC11C2C3CCC2C13,1.896,79.43,-0.2523,0.0976,0.3499,0.161501,28.144,-385.830344,-385.823592,-385.822648,-385.861231,9
39761,C1OC11C2C3CCN2C13,3.1925,76.16,-0.2353,0.0886,0.3239,0.149446,27.484,-401.85674,-401.850096,-401.849152,-401.887523,9
39762,C1OC11C2C3COC2C13,2.586,71.79,-0.2436,0.0998,0.3434,0.137368,26.664,-421.749133,-421.742663,-421.741718,-421.779807,9
39763,C1CC11C2C=CC1C=C2,0.0446,82.34,-0.2151,-0.0024,0.2127,0.161162,29.446,-348.722729,-348.715953,-348.715008,-348.753264,9
39764,C1OC11C2C=CC1C=C2,1.6893,75.3,-0.2282,-0.0042,0.224,0.137466,27.655,-384.651654,-384.645172,-384.644228,-384.682018,9
39765,C1C2C1C1CC2C11CO1,1.8428,78.17,-0.2551,0.086,0.3411,0.161492,28.534,-385.825257,-385.818619,-385.817674,-385.855797,9
39766,C1C2C1C1CC2C11CC1,0.1784,85.55,-0.2446,0.0979,0.3425,0.185291,30.225,-349.897025,-349.890106,-349.889162,-349.927751,9
39767,C1CC11C2CC1C1OC21,1.7928,78.02,-0.2455,0.0879,0.3334,0.16102,28.689,-385.820333,-385.813618,-385.812674,-385.850992,9
39768,C1CC11C2CC1N1CC21,1.5588,82.23,-0.2247,0.0975,0.3222,0.173578,29.337,-365.934942,-365.928152,-365.927208,-365.965599,9
39769,C1C2C1C1OC2C11CC1,1.6423,77.7,-0.2364,0.0822,0.3186,0.16103,28.975,-385.812983,-385.806208,-385.805264,-385.843691,9
39770,C1CC11C2OC1C1NC21,1.4891,74.48,-0.23,0.0761,0.3062,0.149313,28.252,-401.850558,-401.843878,-401.842934,-401.881249,9
39771,C1CC11C2OC1C1OC21,0.2261,70.28,-0.2371,0.066,0.303,0.136534,27.521,-421.732847,-421.726254,-421.72531,-421.76351,9
39772,C1C2C3CC(N12)C31CN1,2.2119,78.93,-0.228,0.0771,0.3051,0.162361,28.51,-381.974774,-381.9681,-381.967155,-382.00542,9
39773,C1NC11C2NC1C1NC21,2.7341,75.12,-0.2273,0.0729,0.3003,0.151077,27.815,-398.013719,-398.007189,-398.006244,-398.044233,9
39774,C1NC11C2NC1C1OC21,2.2132,70.82,-0.2361,0.0612,0.2973,0.138272,27.103,-417.896465,-417.890014,-417.88907,-417.926962,9
39775,C1C2C1C1OC2C11CN1,1.3947,74.16,-0.2431,0.0662,0.3093,0.150009,27.975,-401.856103,-401.849524,-401.84858,-401.886657,9
39776,C1NC11C2OC1C1NC21,1.8381,71.05,-0.2334,0.0676,0.301,0.138117,27.304,-417.892858,-417.886368,-417.885423,-417.923392,9
39777,C1NC11C2OC1C1OC21,1.3955,66.85,-0.2454,0.0548,0.3002,0.125322,26.567,-437.774824,-437.76842,-437.767476,-437.805335,9
39778,C1OC11C2CC1C1NC21,2.9617,74.97,-0.2276,0.0804,0.3081,0.14982,27.756,-401.861462,-401.854951,-401.854006,-401.891937,9
39779,C1OC11C2CC1C1OC21,3.5435,70.71,-0.2546,0.0844,0.339,0.137176,26.955,-421.745421,-421.739006,-421.738062,-421.775871,9
39780,C1C2C3CC(N12)C31CO1,1.4341,74.97,-0.2344,0.0907,0.3251,0.149659,27.771,-401.858021,-401.851452,-401.850508,-401.888616,9
39781,C1OC11C2NC1C1NC21,2.8159,71.35,-0.2348,0.0719,0.3067,0.13841,27.034,-417.896166,-417.889752,-417.888808,-417.926608,9
39782,C1OC11C2NC1C1OC21,2.7054,67.06,-0.241,0.0624,0.3034,0.125644,26.295,-437.778892,-437.772561,-437.771616,-437.809315,9
39783,C1C2C1C1OC2C11CO1,0.123,70.46,-0.2545,0.0772,0.3317,0.13725,27.25,-421.740696,-421.734207,-421.733263,-421.771213,9
39784,C1OC11C2OC1C1NC21,1.5953,67.38,-0.2399,0.0687,0.3087,0.125491,26.482,-437.775412,-437.769047,-437.768102,-437.805865,9
39785,C1OC11C2OC1C1OC21,1.7013,63.19,-0.253,0.0579,0.3109,0.11272,25.724,-457.657289,-457.651011,-457.650067,-457.687724,9
39786,C1CC11C2CC1C21CC1,0.0205,88.37,-0.2558,0.1055,0.3613,0.182971,32.128,-349.862121,-349.854408,-349.853464,-349.89382,9
39787,C1CC11C2CC1C21CO1,1.7868,80.41,-0.2543,0.0977,0.352,0.159352,30.357,-385.789136,-385.781735,-385.780791,-385.820631,9
39788,C1CC11C2NC1C21CO1,2.1185,77.09,-0.2382,0.0823,0.3205,0.147889,29.689,-401.819617,-401.812273,-401.811328,-401.851144,9
39789,C1CC11C2OC1C21CC1,1.8884,81.01,-0.2292,0.081,0.3102,0.158397,31.082,-385.769399,-385.761755,-385.760811,-385.801174,9
39790,C1CC11C2OC1C21CN1,2.7313,77.19,-0.2337,0.0747,0.3085,0.147294,30.11,-401.810656,-401.80321,-401.802266,-401.842275,9
39791,C1CC11C2OC1C21CO1,3.3227,73.19,-0.2412,0.0678,0.309,0.134648,29.31,-421.69327,-421.685942,-421.684998,-421.724836,9
39792,C1NC11C2CC1C21CN1,0.8617,80.69,-0.2387,0.0806,0.3194,0.160898,30.186,-381.94752,-381.940182,-381.939237,-381.978952,9
39793,C1NC11C2CC1C21CO1,1.8497,76.69,-0.2454,0.0767,0.3221,0.148241,29.418,-401.831474,-401.824249,-401.823305,-401.86285,9
39794,C1NC11C2NC1C21CN1,0.7668,77.27,-0.2336,0.0686,0.3022,0.149447,29.514,-397.97771,-397.970434,-397.96949,-398.009165,9
39795,C1NC11C2NC1C21CO1,1.7413,73.37,-0.2429,0.0665,0.3094,0.136762,28.751,-417.861234,-417.854067,-417.853123,-417.892642,9
39796,C1NC11C2OC1C21CN1,1.5969,73.58,-0.2416,0.0606,0.3022,0.136162,29.151,-417.852578,-417.845307,-417.844363,-417.884093,9
39797,C1NC11C2OC1C21CO1,2.7771,69.6,-0.2509,0.0538,0.3047,0.123495,28.356,-437.734716,-437.727564,-437.726619,-437.766168,9
39798,C1OC11C2CC1C21CO1,1.6564,72.91,-0.2578,0.0907,0.3485,0.135577,28.648,-421.715409,-421.7083,-421.707356,-421.746729,9
39799,C1OC11C2NC1C21CO1,0.5756,69.57,-0.2488,0.0699,0.3187,0.124064,27.995,-437.744693,-437.737634,-437.73669,-437.776057,9
39800,C1OC11C2OC1C21CO1,1.8752,65.87,-0.2594,0.0521,0.3115,0.110828,27.572,-457.617946,-457.610907,-457.609963,-457.649354,9
39801,C1CC11C2CC1C=CC2,0.1801,86.79,-0.2288,0.0226,0.2514,0.185164,30.887,-349.936339,-349.929052,-349.928108,-349.967506,9
39802,C1CC11C2CC1N=CO2,1.9888,75.14,-0.2447,0.0178,0.2625,0.150272,28.1,-401.92391,-401.917072,-401.916128,-401.954833,9
39803,C1CC11C2CC=CC1O2,1.7054,79.18,-0.2322,0.0056,0.2379,0.160849,29.549,-385.854731,-385.847618,-385.846674,-385.885846,9
39804,C1NC11C2CC1N=CO2,2.1666,71.54,-0.2417,0.0128,0.2545,0.139106,27.145,-417.964869,-417.958204,-417.957259,-417.995672,9
39805,C1NC11C2CC=CC1O2,2.3215,75.63,-0.2314,0.0004,0.2319,0.149645,28.64,-401.895448,-401.888492,-401.887547,-401.926472,9
39806,C1OC11C2CC1C=CC2,1.7,79.44,-0.2321,0.0191,0.2512,0.161356,29.177,-385.863316,-385.856284,-385.85534,-385.894367,9
39807,C1OC11C2CC1N=CO2,3.1082,67.87,-0.2444,0.0112,0.2556,0.126323,26.415,-437.84553,-437.838962,-437.838017,-437.876297,9
39808,C1OC11C2CC=CC1O2,2.8714,71.7,-0.24,-0.0031,0.2369,0.136905,27.904,-421.777624,-421.770768,-421.769824,-421.808604,9
39809,C1CC11C2CC1CCC2,0.1562,88.6,-0.2588,0.0876,0.3463,0.209326,32.292,-351.144071,-351.136404,-351.13546,-351.175672,9
39810,C1CC11C2CC1COC2,1.3251,81.96,-0.2411,0.0877,0.3288,0.185164,30.69,-387.061782,-387.054357,-387.053412,-387.093256,9
39811,C1CC11C2CC1OCC2,1.433,81.68,-0.2316,0.0857,0.3173,0.185122,30.902,-387.060858,-387.053394,-387.05245,-387.092313,9
39812,C1CC11C2CC1OCO2,1.7842,74.62,-0.2384,0.0868,0.3252,0.161173,29.362,-422.982049,-422.974882,-422.973938,-423.013263,9
39813,C1CC11C2CCCC1O2,1.6139,81.13,-0.2353,0.0798,0.315,0.185002,30.955,-387.066843,-387.059296,-387.058352,-387.098535,9
39814,C1CC11C2CN1CCO2,0.4296,78.16,-0.2104,0.0873,0.2978,0.173201,30.191,-403.088592,-403.081231,-403.080287,-403.119982,9
39815,C1CC11C2COCC1O2,1.3908,74.72,-0.2329,0.0794,0.3123,0.16079,29.372,-422.982762,-422.975496,-422.974552,-423.014171,9
39816,C1NC11C2CC1OCC2,1.3518,78.32,-0.2343,0.0843,0.3186,0.174115,29.896,-403.103895,-403.096613,-403.095669,-403.135271,9
39817,C1NC11C2CC1OCO2,2.244,71.12,-0.2442,0.0733,0.3175,0.150047,28.406,-439.023187,-439.016206,-439.015262,-439.054256,9
39818,C1NC11C2CCCC1O2,2.3675,77.44,-0.2433,0.0697,0.313,0.173829,30.031,-403.107276,-403.099905,-403.098961,-403.13883,9
39819,C1NC11C2COCC1N2,1.5991,74.73,-0.2295,0.0692,0.2987,0.162525,29.18,-419.1392,-419.131982,-419.131038,-419.170602,9
39820,C1NC11C2COCC1O2,1.5724,71.07,-0.2402,0.0687,0.3088,0.149569,28.472,-439.022905,-439.015801,-439.014857,-439.054213,9
39821,C1OC11C2CC1CCC2,1.6024,81.24,-0.2526,0.0822,0.3348,0.185563,30.584,-387.072047,-387.06465,-387.063706,-387.103503,9
39822,C1OC11C2CC1COC2,2.3084,74.58,-0.2476,0.0748,0.3224,0.161446,28.97,-422.988927,-422.981787,-422.980842,-423.020224,9
39823,C1OC11C2CC1OCC2,2.1411,74.5,-0.2401,0.076,0.3162,0.161329,29.193,-422.98619,-422.979025,-422.978081,-423.017435,9
39824,C1OC11C2CC1OCO2,2.4489,67.44,-0.2532,0.0652,0.3184,0.137335,27.644,-458.905192,-458.898336,-458.897391,-458.936179,9
39825,C1OC11C2CCCC1O2,2.8038,73.57,-0.2489,0.07,0.3189,0.161001,29.353,-422.989218,-422.981932,-422.980988,-423.020743,9
39826,C1OC11C2COCC1N2,0.5386,70.99,-0.2366,0.076,0.3126,0.149721,28.495,-439.022006,-439.014884,-439.01394,-439.053368,9
39827,C1OC11C2COCC1O2,1.5284,67.23,-0.2456,0.0748,0.3204,0.136733,27.793,-458.904709,-458.897689,-458.896745,-458.936001,9
39828,C1C2C1C1(CC1)C1CN21,1.4396,81.65,-0.2257,0.0773,0.3029,0.173002,30.264,-365.954761,-365.947577,-365.946632,-365.986011,9
39829,C1C2C1C1(CN1)C1CN21,1.8926,78.0,-0.2281,0.0649,0.2929,0.16192,29.282,-381.995414,-381.988389,-381.987445,-382.026582,9
39830,C1C2C3NC3C3(CN3)C12,2.918,78.49,-0.226,0.0635,0.2895,0.162357,29.272,-382.004387,-381.99741,-381.996466,-382.035495,9
39831,C1C2C1C1(CO1)C1CN21,1.0326,74.33,-0.2329,0.0583,0.2912,0.149063,28.559,-401.877937,-401.871,-401.870056,-401.909092,9
39832,C1C2C3NC3C3(CO3)C12,3.0913,74.7,-0.2327,0.0597,0.2924,0.149612,28.515,-401.886501,-401.879634,-401.878689,-401.917544,9
39833,C1C2C3OC3C3(CO3)C12,3.2445,70.82,-0.2537,0.0543,0.308,0.136932,27.71,-421.771,-421.764228,-421.763284,-421.802011,9
39834,C1C2C3CN3C3(CC3)C12,1.391,81.84,-0.2151,0.0777,0.2928,0.17296,30.304,-365.958373,-365.951212,-365.950267,-365.989553,9
39835,C1C2C3CC3C3(CC3)C12,0.2977,85.13,-0.2421,0.0787,0.3207,0.184813,31.168,-349.919743,-349.912426,-349.911482,-349.951088,9
39836,C1CC11C2CC2C2OC12,1.8554,78.2,-0.2541,0.0741,0.3282,0.160872,29.425,-385.850124,-385.843087,-385.842143,-385.881271,9
39837,C1C2C3NC3C3(CC3)N12,2.1194,78.9,-0.2185,0.0706,0.2891,0.161628,29.374,-382.002135,-381.995157,-381.994212,-382.033157,9
39838,C1CC11C2NC2C2NC12,2.507,79.03,-0.2217,0.0658,0.2874,0.161854,29.486,-381.998861,-381.991816,-381.990871,-382.030033,9
39839,C1CC11C2NC2C2OC12,3.1617,75.05,-0.2374,0.0679,0.3053,0.149225,28.645,-401.884509,-401.877571,-401.876626,-401.915636,9
39840,C1C2C3OC3C3(CC3)N12,0.9974,75.04,-0.2236,0.0647,0.2883,0.148961,28.551,-401.887215,-401.88034,-401.879395,-401.918198,9
39841,C1CC11C2OC2C2OC12,3.2517,71.07,-0.2616,0.0541,0.3157,0.136539,27.829,-421.768776,-421.761937,-421.760993,-421.799861,9
39842,C1C2C3OC3C3(CN3)C12,2.3973,74.68,-0.2421,0.06,0.302,0.14968,28.463,-401.889715,-401.882838,-401.881894,-401.920782,9
39843,C1NC11C2NC2C2NC12,2.2348,75.35,-0.224,0.0597,0.2838,0.150655,28.569,-398.03956,-398.032675,-398.031731,-398.070625,9
39844,C1NC11C2NC2C2OC12,2.0182,71.46,-0.2375,0.0603,0.2978,0.138028,27.708,-417.924756,-417.917986,-417.917042,-417.955758,9
39845,C1NC11C2OC2C2OC12,2.6283,67.51,-0.2545,0.0466,0.3011,0.125281,26.912,-437.808051,-437.801374,-437.80043,-437.839023,9
39846,C1C2C3CC3C3(CO3)C12,2.0001,77.74,-0.2438,0.0646,0.3085,0.160957,29.438,-385.844219,-385.837157,-385.836212,-385.875458,9
39847,C1OC11C2NC2C2NC12,1.5129,71.4,-0.229,0.0526,0.2816,0.137794,27.899,-417.922502,-417.915696,-417.914752,-417.953536,9
39848,C1OC11C2NC2C2OC12,2.0036,67.5,-0.2464,0.05,0.2964,0.125154,27.043,-437.806614,-437.799921,-437.798977,-437.837593,9
39849,C1OC11C2OC2C2OC12,1.5069,63.6,-0.2631,0.0384,0.3015,0.112427,26.232,-457.689296,-457.682702,-457.681757,-457.720238,9
39850,C1CC11C2CC3C2CC13,0.1773,85.81,-0.2593,0.0985,0.3578,0.185833,29.321,-349.907159,-349.900473,-349.899528,-349.937723,9
39851,C1CC11C2CC3C2OC13,1.5848,78.16,-0.2364,0.0807,0.3171,0.161622,28.003,-385.827495,-385.820968,-385.820024,-385.858045,9
39852,C1CC11C2CN3C2CC13,1.536,81.96,-0.224,0.0872,0.3113,0.174157,28.535,-365.941436,-365.934845,-365.933901,-365.971959,9
39853,C1CC11C2NC3C2OC13,1.6144,74.5,-0.2298,0.0672,0.297,0.150351,27.212,-401.868903,-401.862496,-401.861552,-401.899418,9
39854,C1CC11C2OC3C2OC13,0.4651,70.86,-0.2399,0.0602,0.3001,0.137302,26.646,-421.745917,-421.739562,-421.738618,-421.776451,9
39855,C1NC11C2CC3C2OC13,0.9543,74.38,-0.2313,0.0637,0.295,0.150495,27.048,-401.867897,-401.86154,-401.860596,-401.898332,9
39856,C1NC11C2CN3C2CC13,1.5932,78.24,-0.2278,0.0758,0.3036,0.16298,27.611,-381.983109,-381.976673,-381.975729,-382.013537,9
39857,C1NC11C2NC3C2NC13,2.1205,74.6,-0.2163,0.0611,0.2774,0.152009,26.941,-398.025057,-398.01874,-398.017796,-398.055467,9
39858,C1NC11C2NC3C2OC13,1.4262,70.64,-0.2277,0.0521,0.2798,0.139232,26.241,-417.909069,-417.902831,-417.901887,-417.939477,9
39859,C1NC11C2OC3C2OC13,1.4036,67.07,-0.2342,0.0472,0.2814,0.126053,25.728,-437.783824,-437.777639,-437.776695,-437.814221,9
39860,C1OC11C2CC3C2CC13,1.8245,78.26,-0.252,0.0923,0.3443,0.161848,27.713,-385.832857,-385.826403,-385.825459,-385.863311,9
39861,C1OC11C2CC3C2OC13,1.0579,70.52,-0.2378,0.0673,0.3051,0.13772,26.343,-421.750714,-421.744448,-421.743504,-421.781113,9
39862,C1OC11C2CN3C2CC13,2.3406,74.44,-0.2293,0.0804,0.3096,0.150146,26.93,-401.866169,-401.859815,-401.85887,-401.89657,9
39863,C1OC11C2NC3C2NC13,1.4349,70.75,-0.2206,0.0617,0.2823,0.1392,26.253,-417.907869,-417.901642,-417.900698,-417.938236,9
39864,C1OC11C2NC3C2OC13,0.4177,66.84,-0.2326,0.0526,0.2851,0.126416,25.546,-437.791101,-437.784955,-437.784011,-437.821468,9
39865,C1OC11C2OC3C2OC13,1.6391,63.25,-0.2402,0.042,0.2822,0.113314,24.978,-457.66516,-457.659084,-457.65814,-457.695501,9
39866,C1CC11C2CC3CC1C23,0.2491,85.74,-0.2498,0.0867,0.3364,0.184911,29.995,-349.900196,-349.893153,-349.892209,-349.931247,9
39867,C1CC11C2CC3CC1N23,1.7105,81.77,-0.2173,0.0694,0.2867,0.173491,29.081,-365.942239,-365.935291,-365.934346,-365.973276,9
39868,C1CC11C2CC3OC1C23,1.7201,78.69,-0.2341,0.0742,0.3083,0.160892,28.457,-385.822569,-385.815766,-385.814822,-385.853504,9
39869,C1CC11C2OC3CN1C23,0.542,75.19,-0.2126,0.0635,0.2761,0.149025,27.686,-401.854409,-401.847752,-401.846808,-401.885186,9
39870,C1NC11C2CC3CC1N23,2.5415,78.13,-0.2214,0.0626,0.2841,0.162234,28.186,-381.982851,-381.976061,-381.975116,-382.013783,9
39871,C1NC11C2CC3OC1C23,0.7706,75.02,-0.2351,0.0633,0.2984,0.149658,27.553,-401.862646,-401.855998,-401.855054,-401.893485,9
39872,C1OC11C2CC3CC1C23,1.8674,78.15,-0.2518,0.073,0.3248,0.160939,28.389,-385.824372,-385.817576,-385.816632,-385.855296,9
39873,C1OC11C2CC3CC1N23,3.0255,74.27,-0.2281,0.0578,0.2859,0.149432,27.49,-401.864933,-401.858239,-401.857294,-401.895817,9
39874,C1OC11C2CC3OC1C23,1.6163,71.07,-0.2404,0.0553,0.2957,0.13687,26.862,-421.744466,-421.737904,-421.73696,-421.775277,9
39875,C1OC11C2CN3CC1C23,1.1526,74.4,-0.2169,0.0641,0.281,0.149334,27.438,-401.854903,-401.848258,-401.847314,-401.885728,9
39876,C1CC11C2CC3CC2C13,0.0917,86.44,-0.2523,0.1009,0.3533,0.185752,29.396,-349.906497,-349.899739,-349.898794,-349.937215,9
39877,C1CC11C2CC3CN2C13,1.5057,82.87,-0.2228,0.0869,0.3097,0.17408,28.563,-365.939761,-365.93311,-365.932166,-365.970426,9
39878,C1CC11C2CC3OC2C13,1.6467,78.3,-0.2374,0.0917,0.3292,0.161599,28.036,-385.827822,-385.821266,-385.820322,-385.858455,9
39879,C1CC11C2OC3CC2C13,1.5555,79.43,-0.2367,0.0905,0.3271,0.161359,28.135,-385.825617,-385.819012,-385.818068,-385.856299,9
39880,C1NC11C2CC3CN2C13,2.6925,79.13,-0.2258,0.0774,0.3032,0.162761,27.704,-381.97948,-381.972979,-381.972034,-382.010044,9
39881,C1NC11C2CC3OC2C13,1.8947,74.57,-0.2374,0.075,0.3124,0.150375,27.143,-401.868035,-401.861635,-401.860691,-401.898566,9
39882,C1NC11C2CN3CC2C13,0.5091,79.01,-0.2234,0.0733,0.2966,0.16293,27.651,-381.973187,-381.966708,-381.965764,-382.003731,9
39883,C1NC11C2OC3CC2C13,2.1954,75.57,-0.2293,0.0791,0.3084,0.150232,27.2,-401.865135,-401.858702,-401.857758,-401.895698,9
39884,C1OC11C2CC3CC2C13,1.8002,78.68,-0.2489,0.089,0.3378,0.161818,27.766,-385.829857,-385.823351,-385.822407,-385.86044,9
39885,C1OC11C2CC3CN2C13,3.2083,75.13,-0.2319,0.0739,0.3058,0.15001,26.967,-401.860671,-401.854275,-401.853331,-401.89118,9
39886,C1OC11C2CC3OC2C13,2.0077,70.66,-0.2457,0.0762,0.322,0.137599,26.427,-421.750082,-421.743781,-421.742837,-421.780569,9
39887,C1OC11C2CN3CC2C13,1.0992,75.03,-0.2286,0.0709,0.2995,0.150127,26.949,-401.854848,-401.848463,-401.847519,-401.885353,9
39888,C1OC11C2OC3CC2C13,1.234,71.61,-0.2356,0.0728,0.3084,0.137433,26.497,-421.746621,-421.740283,-421.739339,-421.777147,9
39889,C1CC11C2CCC1C=C2,0.2195,85.72,-0.2314,0.0242,0.2556,0.185769,30.502,-349.949833,-349.942716,-349.941772,-349.980779,9
39890,C1CC11C2COC1C=C2,1.4999,78.81,-0.2335,0.0097,0.2432,0.161507,29.069,-385.86627,-385.859373,-385.858428,-385.897091,9
39891,C1NC11C2COC1C=C2,0.2658,75.09,-0.2301,0.0044,0.2344,0.150372,28.122,-401.906472,-401.899738,-401.898794,-401.937192,9
39892,C1OC11C2CCC1C=C2,1.9822,78.23,-0.2397,0.0189,0.2586,0.161872,28.827,-385.874302,-385.867432,-385.866488,-385.905138,9
39893,C1OC11C2COC1C=C2,1.1733,71.38,-0.2379,0.0027,0.2406,0.137626,27.383,-421.78871,-421.782072,-421.781128,-421.819397,9
39894,C1CC11C2CCC1CC2,0.0217,87.81,-0.2703,0.0803,0.3506,0.209924,31.803,-351.168275,-351.160747,-351.159803,-351.199765,9
39895,C1CC11C2CCC1OC2,1.6052,81.09,-0.2337,0.0845,0.3181,0.185705,30.355,-387.087949,-387.08064,-387.079696,-387.119295,9
39896,C1CC11C2COC1CO2,1.5404,74.32,-0.2389,0.0899,0.3288,0.161554,28.85,-423.004704,-422.997644,-422.9967,-423.035879,9
39897,C1CC11C2COC1OC2,2.5426,73.87,-0.2431,0.0868,0.3299,0.16187,28.657,-423.012862,-423.005865,-423.004921,-423.043992,9
39898,C1NC11C2CCC1OC2,1.7991,77.45,-0.2359,0.0781,0.314,0.174509,29.464,-403.128964,-403.121791,-403.120847,-403.160252,9
39899,C1NC11C2COC1CO2,1.7165,70.67,-0.2402,0.0659,0.3061,0.150307,27.959,-439.043084,-439.036179,-439.035235,-439.074154,9
39900,C1NC11C2COC1OC2,1.5186,70.24,-0.2429,0.0738,0.3167,0.150683,27.763,-439.053134,-439.046282,-439.045338,-439.084184,9
39901,C1OC11C2CCC1CC2,1.7278,80.34,-0.2508,0.0804,0.3313,0.186026,30.181,-387.092873,-387.085566,-387.084622,-387.124305,9
39902,C1OC11C2CCC1OC2,2.7472,73.62,-0.2371,0.0807,0.3178,0.161698,28.763,-423.010148,-423.003062,-423.002117,-423.041414,9
39903,C1OC11C2COC1CO2,1.6746,66.92,-0.2462,0.0789,0.3251,0.137544,27.262,-458.924664,-458.917841,-458.916897,-458.955716,9
39904,C1OC11C2COC1OC2,2.6848,66.47,-0.252,0.0849,0.3369,0.137901,27.043,-458.933579,-458.926822,-458.925878,-458.964591,9
39905,C1CC11C=C2CC3C2C13,0.9632,88.46,-0.1988,-0.0306,0.1683,0.16021,29.271,-348.636555,-348.629672,-348.628728,-348.66744,9
39906,C1CC11C=C2CC3C2N13,0.8121,84.6,-0.2033,-0.0448,0.1586,0.148102,28.647,-364.669526,-364.662732,-364.661788,-364.700329,9
39907,C1CC11C=C2CN3C2C13,1.199,84.96,-0.2035,-0.0379,0.1656,0.148565,28.536,-364.671369,-364.664553,-364.663609,-364.702235,9
39908,C1CC11N=C2CC3C1N23,2.0838,79.4,-0.2244,-0.0454,0.1791,0.137052,27.397,-380.751532,-380.744946,-380.744002,-380.782194,9
39909,C1CC11N=C2NC3C2C13,3.4148,80.37,-0.2126,-0.0544,0.1582,0.136066,28.192,-380.71192,-380.70521,-380.704266,-380.742657,9
39910,C1CC11N=C2OC3C2C13,3.4972,75.43,-0.2095,-0.0592,0.1503,0.123036,27.83,-400.589225,-400.582523,-400.581579,-400.619978,9
39911,C1NC11C=C2CC3C2C13,2.3953,84.71,-0.2108,-0.0369,0.1739,0.148998,28.306,-364.677739,-364.671027,-364.670083,-364.708516,9
39912,C1NC11C=C2CN3C2C13,1.1448,81.4,-0.2144,-0.0447,0.1698,0.137316,27.572,-380.711733,-380.705094,-380.70415,-380.742479,9
39913,C1OC11C=C2CC3C2C13,2.4526,80.45,-0.2212,-0.0459,0.1754,0.136266,27.573,-384.562159,-384.555552,-384.554608,-384.592871,9
39914,C1OC11C=C2CN3C2C13,1.6196,77.1,-0.2229,-0.0537,0.1692,0.124551,26.85,-400.595243,-400.588705,-400.587761,-400.625936,9
39915,C1CC11C=CC2CC1C2,0.236,88.11,-0.217,0.022,0.239,0.185549,30.681,-349.940893,-349.933731,-349.932787,-349.971998,9
39916,C1CC11C=CC2CC1O2,1.6957,80.52,-0.2276,0.0064,0.234,0.161409,29.272,-385.860529,-385.853555,-385.852611,-385.891556,9
39917,C1NC11C=CC2CC1C2,1.7277,84.24,-0.2249,0.0146,0.2396,0.174391,29.715,-365.981725,-365.974729,-365.973784,-366.012727,9
39918,C1NC11C=CC2CC1O2,1.0502,76.68,-0.2364,-0.0005,0.2359,0.150191,28.325,-401.900378,-401.893563,-401.892619,-401.931316,9
39919,C1OC11C=CC2CC1C2,1.9065,80.6,-0.2362,0.0037,0.2399,0.161651,28.979,-385.86571,-385.858809,-385.857865,-385.896681,9
39920,C1OC11C=CC2CC1O2,0.8315,72.97,-0.2372,-0.0104,0.2268,0.137448,27.605,-421.783397,-421.776669,-421.775724,-421.814322,9
39921,C1CC11C=CC2CCC12,0.1523,88.63,-0.2177,0.026,0.2437,0.18473,31.173,-349.944676,-349.93709,-349.936146,-349.976584,9
39922,C1CC11C=CC2COC12,1.4707,81.77,-0.2267,0.0175,0.2442,0.161031,29.379,-385.867727,-385.860422,-385.859477,-385.899442,9
39923,C1CC11C=CC2OCC12,2.0447,80.76,-0.2304,0.0104,0.2409,0.160997,29.426,-385.865884,-385.858565,-385.85762,-385.89766,9
39924,C1NC11C=CC2CCC12,1.7138,84.56,-0.225,0.0189,0.2439,0.173536,30.238,-365.985797,-365.978354,-365.97741,-366.017666,9
39925,C1NC11C=CC2COC12,1.4402,77.79,-0.2331,0.0097,0.2428,0.149852,28.424,-401.907949,-401.90081,-401.899866,-401.939554,9
39926,C1NC11C=CC2OCC12,1.4054,76.81,-0.2369,0.003,0.2399,0.149808,28.477,-401.906241,-401.899086,-401.898142,-401.937911,9
39927,C1OC11C=CC2CCC12,1.9489,80.92,-0.241,0.008,0.249,0.160748,29.513,-385.870718,-385.863342,-385.862398,-385.902686,9
39928,C1OC11C=CC2COC12,1.9959,74.03,-0.2488,-0.0018,0.247,0.137147,27.682,-421.791521,-421.784489,-421.783545,-421.823053,9
39929,C1OC11C=CC2OCC12,0.8981,73.25,-0.2482,-0.008,0.2402,0.13709,27.719,-421.790555,-421.783513,-421.782569,-421.822138,9
39930,C1CC12C=CC=CC=C2,0.1157,90.66,-0.2065,-0.033,0.1736,0.161139,30.696,-348.759604,-348.75208,-348.751136,-348.791358,9
39931,C1NC11C=CC=CC=C1,1.4531,87.32,-0.2088,-0.0393,0.1694,0.149965,29.754,-364.801252,-364.793863,-364.792919,-364.833097,9
39932,C1OC11C=CC=CC=C1,1.8068,87.18,-0.206,-0.0582,0.1478,0.137749,28.893,-384.685022,-384.677675,-384.676731,-384.717749,9
39933,C1CC11C=CCC2CC12,0.2844,89.18,-0.2173,0.0305,0.2477,0.184978,31.695,-349.948031,-349.940388,-349.939443,-349.979884,9
39934,C1CC11C=CCC2OC12,1.7555,82.1,-0.2272,0.0249,0.2521,0.16085,30.084,-385.876377,-385.86896,-385.868016,-385.908113,9
39935,C1CC11C=CCN2CC12,1.2619,85.7,-0.2162,0.0224,0.2386,0.172989,30.889,-365.981192,-365.973643,-365.972698,-366.013026,9
39936,C1CC11N=COC2CC12,1.8787,77.29,-0.2284,0.0272,0.2557,0.149444,29.16,-401.931532,-401.924318,-401.923374,-401.963207,9
39937,C1NC11C=CCC2CC12,1.7195,85.18,-0.2248,0.0222,0.247,0.173743,30.775,-365.988227,-365.980726,-365.979781,-366.020049,9
39938,C1NC11C=CCC2NC12,2.3615,81.99,-0.2252,0.0247,0.2499,0.162352,29.919,-382.030358,-382.022998,-382.022054,-382.062105,9
39939,C1NC11C=CCC2OC12,1.2035,78.29,-0.2357,0.0163,0.2521,0.149574,29.15,-401.91562,-401.908354,-401.90741,-401.947297,9
39940,C1NC11C=CCN2CC12,1.3672,81.83,-0.2235,0.014,0.2376,0.161752,29.948,-382.021145,-382.01375,-382.012806,-382.052918,9
39941,C1OC11C=CCC2CC12,1.8877,81.56,-0.2375,0.0097,0.2471,0.160972,30.048,-385.872863,-385.86546,-385.864516,-385.904613,9
39942,C1OC11C=CCC2NC12,1.6195,78.21,-0.234,0.0115,0.2455,0.149627,29.185,-401.914799,-401.907537,-401.906593,-401.946487,9
39943,C1OC11C=CCC2OC12,1.137,74.5,-0.2465,0.003,0.2495,0.136807,28.434,-421.79891,-421.791735,-421.790791,-421.830547,9
39944,C1OC11C=CCN2CC12,2.3551,78.2,-0.2304,0.0017,0.2321,0.148958,29.236,-401.905009,-401.897713,-401.896768,-401.936704,9
39945,C1CC=CC2(CC2)C=C1,0.2583,93.06,-0.2127,0.0266,0.2393,0.184923,32.448,-349.95395,-349.945886,-349.944942,-349.9867,9
39946,C1CC12C=CCOC=N2,1.6614,82.42,-0.2243,0.0106,0.2349,0.148995,30.144,-401.935699,-401.927942,-401.926998,-401.968217,9
39947,C1NC11C=CCCC=C1,1.536,89.42,-0.2194,0.0116,0.231,0.173601,31.53,-365.99452,-365.986597,-365.985653,-366.027241,9
39948,C1OC11C=CCCC=C1,2.0424,85.0,-0.2353,0.0007,0.236,0.160727,30.838,-385.878288,-385.870481,-385.869537,-385.910787,9
39949,C1CC12CC3(CC3)C=C2,0.1449,91.49,-0.2062,0.028,0.2342,0.18339,32.784,-349.942761,-349.934643,-349.933699,-349.976125,9
39950,C1CC11CC2(CN2)C=C1,1.7275,87.27,-0.2148,0.0204,0.2352,0.172231,31.839,-365.984167,-365.976259,-365.975315,-366.01681,9
39951,C1CC11CC2(CO2)C=C1,1.9643,83.87,-0.226,0.0099,0.2359,0.159413,31.126,-385.86911,-385.861246,-385.860302,-385.902392,9
39952,C1CC12C=CC3(O2)CC3,1.1629,85.44,-0.196,0.0157,0.2117,0.158588,31.741,-385.86431,-385.85646,-385.855516,-385.896672,9
39953,C1NC11CC2(CN2)C=C1,0.8449,84.17,-0.2206,0.008,0.2286,0.161171,30.845,-382.02701,-382.019301,-382.018357,-382.059395,9
39954,C1NC11CC2(CO2)C=C1,1.8311,80.66,-0.2273,-0.0023,0.225,0.148353,30.123,-401.911215,-401.903584,-401.902639,-401.943745,9
39955,C1OC11CC2(CO2)C=C1,0.3892,76.15,-0.245,-0.0084,0.2366,0.135463,29.438,-421.793676,-421.786105,-421.78516,-421.826422,9
39956,C1CC2(C1)CC3(C2)CC3,0.1371,90.44,-0.2536,0.089,0.3426,0.206341,34.19,-351.121588,-351.113051,-351.112106,-351.154995,9
39957,C1CC2(C1)CC3(O2)CC3,1.4171,83.42,-0.2215,0.0755,0.297,0.182236,32.858,-387.052956,-387.044674,-387.04373,-387.086172,9
39958,C1CC12CC3(C2)CCO3,1.5346,83.16,-0.2373,0.0731,0.3104,0.182485,32.592,-387.049306,-387.040944,-387.04,-387.082802,9
39959,C1CC12CC3(C2)COC3,1.8675,82.79,-0.2421,0.0725,0.3146,0.182529,32.374,-387.040169,-387.031746,-387.030802,-387.07416,9
39960,C1CC12CC3(O2)COC3,2.3239,75.83,-0.2341,0.0639,0.298,0.158333,31.107,-422.969005,-422.960876,-422.959931,-423.002337,9
39961,C1NC11CC2(CCO2)C1,1.3813,79.57,-0.236,0.0657,0.3018,0.17121,31.722,-403.090659,-403.082441,-403.081497,-403.124141,9
39962,C1CC2(C1)CC3(C2)CO3,1.8905,82.84,-0.2564,0.0769,0.3333,0.182438,32.529,-387.048124,-387.039886,-387.038942,-387.081188,9
39963,C1OC11CC2(CCO2)C1,1.6931,75.86,-0.2413,0.0583,0.2996,0.15831,31.093,-422.974061,-422.965931,-422.964987,-423.007469,9
39964,C1C2(CC13CO3)COC2,1.0515,75.33,-0.2478,0.0619,0.3097,0.1585,30.779,-422.966145,-422.958003,-422.957058,-422.999762,9
39965,C1CC11CC2=CCCC12,0.3452,89.88,-0.2212,0.0235,0.2447,0.184193,31.583,-349.92489,-349.91715,-349.916206,-349.956911,9
39966,C1CC11CC2=CCOC12,1.3919,82.87,-0.226,0.0077,0.2338,0.160207,29.955,-385.841467,-385.833934,-385.83299,-385.873402,9
39967,C1CC11OC2=NCCC12,3.6844,77.26,-0.2417,0.0195,0.2611,0.14894,29.108,-401.908729,-401.901463,-401.900519,-401.94033,9
39968,C1NC11CC2=CCOC12,1.3299,78.81,-0.2299,0.0017,0.2316,0.149,29.04,-401.883272,-401.8759,-401.874956,-401.915105,9
39969,C1OC11CC2=CCCC12,1.72,81.98,-0.2314,0.0126,0.244,0.16025,29.912,-385.850768,-385.843298,-385.842354,-385.882643,9
39970,C1OC11CC2=CCOC12,2.5522,74.78,-0.2337,-0.0041,0.2296,0.136187,28.321,-421.765333,-421.758061,-421.757117,-421.797129,9
39971,C1CC11CC2C3CC1C23,0.256,84.92,-0.2465,0.0903,0.3367,0.185449,30.057,-349.923018,-349.915979,-349.915035,-349.954138,9
39972,C1CC11CC2C3CC1N23,1.6589,81.12,-0.2285,0.0853,0.3138,0.173948,29.149,-365.96834,-365.961386,-365.960441,-365.99947,9
39973,C1CC11CC2C3OC1C23,1.675,77.63,-0.2215,0.0827,0.3043,0.161248,28.62,-385.839546,-385.832736,-385.831791,-385.870531,9
39974,C1CC11CN2C3CC1C23,1.4267,81.41,-0.2336,0.0901,0.3237,0.17373,29.123,-365.960968,-365.95408,-365.953136,-365.991955,9
39975,C1CC11OC2C3CC1C23,1.4529,78.14,-0.215,0.0852,0.3003,0.161018,28.747,-385.842125,-385.835334,-385.83439,-385.873007,9
39976,C1CC11OC2C3OC1C23,1.9852,70.99,-0.2112,0.0693,0.2805,0.136687,27.3,-421.753354,-421.746801,-421.745857,-421.7841,9
39977,C1NC11CC2C3CC1N23,2.2322,77.64,-0.2327,0.0734,0.3061,0.162784,28.202,-382.010185,-382.003411,-382.002467,-382.041174,9
39978,C1NC11CC2C3OC1C23,1.196,74.16,-0.2284,0.0662,0.2945,0.150021,27.699,-401.881001,-401.874355,-401.873411,-401.911878,9
39979,C1NC11CN2C3CC1C23,2.6121,77.86,-0.2371,0.0721,0.3092,0.162549,28.199,-382.002938,-381.996216,-381.995272,-382.033817,9
39980,C1OC11CC2C3CC1C23,1.72,77.54,-0.2512,0.0854,0.3366,0.161463,28.432,-385.849409,-385.842628,-385.841684,-385.880378,9
39981,C1OC11CC2C3CC1N23,3.0574,73.85,-0.2371,0.0735,0.3106,0.149854,27.558,-401.892921,-401.886223,-401.885279,-401.923878,9
39982,C1OC11CC2C3OC1C23,1.1249,70.24,-0.2343,0.065,0.2993,0.137224,26.993,-421.764224,-421.757664,-421.75672,-421.795085,9
39983,C1OC11CN2C3CC1C23,2.3541,74.08,-0.2439,0.0825,0.3264,0.149662,27.527,-401.886598,-401.879957,-401.879013,-401.917451,9
39984,C1CC11CC2C3CC2C13,0.1013,86.81,-0.2534,0.1051,0.3585,0.18537,29.577,-349.907038,-349.900131,-349.899187,-349.938049,9
39985,C1CC11CC2C3OC2C13,2.0583,78.65,-0.2263,0.0855,0.3118,0.160873,28.507,-385.816258,-385.80949,-385.808546,-385.847235,9
39986,C1CC11OC2C3CC2C13,1.3275,79.68,-0.2218,0.0969,0.3187,0.161038,28.341,-385.829239,-385.822565,-385.821621,-385.860036,9
39987,C1CC11OC2C3OC2C13,1.4979,71.73,-0.2352,0.0698,0.305,0.136334,27.294,-421.73603,-421.72949,-421.728545,-421.7668,9
39988,C1OC11CC2C3CC2C13,1.8017,79.33,-0.254,0.0962,0.3502,0.161452,27.92,-385.832545,-385.825899,-385.824954,-385.863422,9
39989,C1OC11CC2C3CN2C13,0.7782,75.81,-0.2325,0.0756,0.3081,0.149707,27.21,-401.859816,-401.853254,-401.85231,-401.890649,9
39990,C1OC11CC2C3OC2C13,2.1034,71.24,-0.2342,0.0815,0.3157,0.136854,26.879,-421.74079,-421.734275,-421.733331,-421.771642,9
39991,C1OC11CN2C3CC2C13,1.8359,75.73,-0.2326,0.0885,0.3211,0.14952,27.292,-401.862154,-401.855592,-401.854647,-401.892956,9
39992,C1CC11CC2C=CCC12,0.1036,87.03,-0.2323,0.0284,0.2607,0.184652,31.032,-349.943305,-349.93574,-349.934796,-349.975431,9
39993,C1CC11CC2N=COC12,1.662,75.28,-0.2423,0.0205,0.2628,0.149771,28.252,-401.93725,-401.930142,-401.929198,-401.969015,9
39994,C1CC11OC2C=CCC12,1.7863,79.63,-0.2229,0.0119,0.2349,0.160474,29.661,-385.867584,-385.86025,-385.859305,-385.899451,9
39995,C1NC11CC2N=COC12,1.5311,71.68,-0.2478,0.0146,0.2624,0.138506,27.356,-417.978,-417.971061,-417.970117,-418.00961,9
39996,C1OC11CC2C=CCC12,1.7475,79.47,-0.2424,0.0203,0.2627,0.160679,29.401,-385.869711,-385.862424,-385.86148,-385.901541,9
39997,C1OC11CC2N=COC12,0.5074,67.8,-0.252,0.0115,0.2635,0.125654,26.665,-437.860474,-437.853627,-437.852683,-437.892026,9
39998,C1CC11CC2CC(C1)O2,1.5773,80.99,-0.2335,0.091,0.3244,0.185389,30.516,-387.072215,-387.064966,-387.064022,-387.103579,9
39999,C1CC11CC2CC(C2)C1,0.1292,88.29,-0.2593,0.086,0.3453,0.209501,31.886,-351.145539,-351.138084,-351.13714,-351.177046,9
40000,C1CC11CC2CC(C2)O1,1.3214,81.81,-0.2226,0.0853,0.3079,0.184769,30.849,-387.065381,-387.058111,-387.057166,-387.096694,9
40001,C1CC11CN2CC(C2)O1,0.3201,78.47,-0.2111,0.0894,0.3005,0.173097,29.991,-403.09093,-403.08378,-403.082835,-403.122201,9
40002,C1OC11CC2CC(C1)O2,2.6674,73.63,-0.2473,0.0802,0.3275,0.161302,28.932,-422.997939,-422.990908,-422.989964,-423.029275,9
40003,C1OC11CC2CC(C2)C1,1.6694,81.23,-0.2549,0.0877,0.3426,0.185407,30.336,-387.073531,-387.066308,-387.065364,-387.104891,9
40004,C1CC11CC2CC1C=C2,0.149,85.87,-0.2313,0.0226,0.2539,0.185928,30.23,-349.951086,-349.944076,-349.943132,-349.982063,9
40005,C1CC11CC2OC1C=C2,1.589,78.32,-0.2416,0.0118,0.2534,0.161681,28.882,-385.870823,-385.863991,-385.863046,-385.901737,9
40006,C1CC11OC2CC1C=C2,1.3618,79.19,-0.2213,0.0094,0.2307,0.161429,29.027,-385.870587,-385.863789,-385.862845,-385.901382,9
40007,C1CC11OC2OC1C=C2,1.6407,71.54,-0.2362,-0.0012,0.235,0.137185,27.608,-421.792981,-421.786384,-421.78544,-421.823684,9
40008,C1NC11CC2OC1C=C2,2.1355,74.83,-0.2347,0.0055,0.2403,0.150497,27.943,-401.912131,-401.905469,-401.904525,-401.942932,9
40009,C1OC11CC2CC1C=C2,1.7346,78.34,-0.2344,0.0129,0.2474,0.161983,28.594,-385.877455,-385.870702,-385.869757,-385.908304,9
40010,C1OC11CC2OC1C=C2,2.9631,70.8,-0.2447,0.001,0.2457,0.137668,27.25,-421.795311,-421.788741,-421.787797,-421.826068,9
40011,C1CC11CC2CC2C=C1,0.3336,89.21,-0.2173,0.0237,0.241,0.185004,31.68,-349.944105,-349.93645,-349.935506,-349.976071,9
40012,C1CC11CC2NC2C=C1,1.5259,85.64,-0.223,0.016,0.2391,0.173639,30.852,-365.984877,-365.977348,-365.976404,-366.016851,9
40013,C1CC11CC2OC2C=C1,2.1485,81.49,-0.2312,0.0034,0.2346,0.16082,30.128,-385.868884,-385.861402,-385.860458,-385.90111,9
40014,C1CC11CN2CC2C=C1,1.1676,86.1,-0.214,0.0156,0.2296,0.173023,30.809,-365.977938,-365.970397,-365.969453,-366.009812,9
40015,C1CC11OC2CC2C=C1,1.0356,82.8,-0.2221,0.0149,0.237,0.160214,30.508,-385.86234,-385.854906,-385.853962,-385.894059,9
40016,C1NC11CC2CC2C=C1,1.3772,85.22,-0.2145,0.0145,0.229,0.173996,30.663,-365.990158,-365.982759,-365.981815,-366.021761,9
40017,C1NC11CC2NC2C=C1,1.0801,82.71,-0.2244,0.0038,0.2282,0.162521,29.881,-382.027916,-382.020528,-382.019584,-382.059962,9
40018,C1NC11CC2OC2C=C1,1.5618,77.99,-0.2284,-0.0069,0.2215,0.149637,29.124,-401.914825,-401.907617,-401.906673,-401.946458,9
40019,C1NC11CN2CC2C=C1,2.2621,82.13,-0.2183,0.004,0.2223,0.162092,29.826,-382.024047,-382.016768,-382.015824,-382.055521,9
40020,C1OC11CC2CC2C=C1,1.8128,81.88,-0.2331,0.0055,0.2386,0.160872,30.095,-385.868893,-385.861358,-385.860414,-385.901652,9
40021,C1OC11CC2NC2C=C1,2.5034,77.56,-0.2314,0.0018,0.2333,0.149688,29.137,-401.914372,-401.907199,-401.906255,-401.945882,9
40022,C1OC11CC2OC2C=C1,1.0659,73.61,-0.2439,-0.0127,0.2311,0.136837,28.399,-421.798031,-421.790935,-421.789991,-421.829554,9
40023,C1OC11CN2CC2C=C1,2.0809,77.9,-0.2263,-0.0023,0.2239,0.149234,29.137,-401.906843,-401.899655,-401.89871,-401.938266,9
40024,C1CC11CC2CC3C1N23,1.6618,81.12,-0.2251,0.0894,0.3144,0.173843,29.176,-365.968623,-365.961684,-365.960739,-365.999717,9
40025,C1CC11CC2CC3C2C13,0.3147,85.02,-0.2385,0.0938,0.3324,0.185394,30.052,-349.923272,-349.916254,-349.91531,-349.954361,9
40026,C1CC11CC2CN3C2C13,1.7848,81.29,-0.2195,0.0878,0.3073,0.17383,29.143,-365.960619,-365.953742,-365.952797,-365.991574,9
40027,C1CC11CC2OC3C2C13,1.6279,77.73,-0.2194,0.0857,0.305,0.161049,28.636,-385.839216,-385.83242,-385.831476,-385.870218,9
40028,C1CC11OC2CC3C2C13,1.4788,78.24,-0.2191,0.0859,0.305,0.161078,28.718,-385.845219,-385.838447,-385.837503,-385.876119,9
40029,C1CC11OC2CN3C2C13,0.592,74.48,-0.223,0.0783,0.3013,0.149408,27.844,-401.880478,-401.873835,-401.872891,-401.911257,9
40030,C1NC11CC2CC3C1N23,2.0476,77.64,-0.2281,0.0735,0.3016,0.162662,28.241,-382.010117,-382.003351,-382.002407,-382.041103,9
40031,C1NC11CC2CN3C2C13,0.5215,77.79,-0.2242,0.0746,0.2988,0.162621,28.219,-382.002016,-381.995291,-381.994347,-382.032908,9
40032,C1NC11CN2CC3C2C13,2.3691,77.88,-0.2221,0.0773,0.2994,0.162595,28.21,-381.995458,-381.988758,-381.987813,-382.02631,9
40033,C1OC11CC2CC3C1N23,2.8093,73.85,-0.2377,0.0742,0.3119,0.149832,27.548,-401.89366,-401.886988,-401.886043,-401.924593,9
40034,C1OC11CC2CC3C2C13,1.8797,77.64,-0.2487,0.0842,0.333,0.161474,28.395,-385.849625,-385.842871,-385.841926,-385.880576,9
40035,C1OC11CC2CN3C2C13,1.8531,73.96,-0.2321,0.0758,0.3078,0.14977,27.528,-401.885215,-401.878578,-401.877634,-401.916077,9
40036,C1OC11CC2OC3C2C13,0.9688,70.3,-0.2333,0.0807,0.314,0.137096,27.005,-421.765482,-421.758951,-421.758007,-421.796323,9
40037,C1OC11CN2CC3C2C13,2.0036,74.08,-0.2268,0.0867,0.3135,0.149801,27.49,-401.879272,-401.872667,-401.871723,-401.910087,9
40038,C1CC11CC2CC=CC12,0.218,87.82,-0.2334,0.0274,0.2608,0.184611,31.075,-349.943217,-349.935635,-349.934691,-349.975233,9
40039,C1CC11CC2OC=NC12,1.5345,75.48,-0.2427,0.0194,0.2621,0.149607,28.337,-401.936379,-401.929229,-401.928285,-401.968286,9
40040,C1CC11OC2CC=CC12,1.4466,80.65,-0.2258,0.0186,0.2444,0.160392,29.698,-385.868759,-385.861421,-385.860477,-385.900509,9
40041,C1NC11CC2OC=NC12,0.6761,71.96,-0.2422,0.0136,0.2558,0.138416,27.415,-417.978262,-417.971289,-417.970345,-418.00998,9
40042,C1NC11CN2CC=CC12,2.2407,81.0,-0.2137,0.0151,0.2288,0.161667,29.214,-382.019699,-382.012417,-382.011472,-382.051502,9
40043,C1OC11CC2CC=CC12,1.8012,80.22,-0.2368,0.0206,0.2574,0.160504,29.505,-385.869262,-385.861889,-385.860945,-385.901353,9
40044,C1OC11CC2OC=NC12,1.6691,68.06,-0.2494,0.0116,0.261,0.125524,26.747,-437.860823,-437.853936,-437.852992,-437.892499,9
40045,C1OC11CN2CC=CC12,2.6341,76.98,-0.217,0.0135,0.2305,0.148863,28.5,-401.902719,-401.895532,-401.894588,-401.934497,9
40046,C1CC11CC2CC1CO2,1.5212,81.02,-0.2357,0.0914,0.3272,0.18575,30.16,-387.090307,-387.083147,-387.082203,-387.121584,9
40047,C1CC11CC2CCC1C2,0.1982,87.95,-0.2557,0.0861,0.3418,0.20988,31.63,-351.170059,-351.16265,-351.161706,-351.20155,9
40048,C1CC11CC2CCC1O2,1.4029,80.51,-0.2487,0.0863,0.335,0.185946,30.181,-387.094455,-387.08723,-387.086286,-387.125918,9
40049,C1CC11CC2COC1C2,1.5699,81.26,-0.234,0.0897,0.3237,0.185731,30.149,-387.090269,-387.083067,-387.082123,-387.121667,9
40050,C1CC11CC2COC1O2,1.7794,73.64,-0.2465,0.0893,0.3357,0.161855,28.589,-423.018393,-423.011423,-423.010479,-423.049668,9
40051,C1CC11CC2OCC1O2,1.7577,73.47,-0.2491,0.0879,0.337,0.161898,28.57,-423.018451,-423.011513,-423.010568,-423.049645,9
40052,C1CC11OC2CC1CO2,2.3034,74.0,-0.2322,0.0869,0.3192,0.161604,28.733,-423.018664,-423.011773,-423.010829,-423.049732,9
40053,C1CC11OC2CCC1C2,1.4692,81.31,-0.2187,0.0856,0.3043,0.185455,30.429,-387.09303,-387.085835,-387.084891,-387.124317,9
40054,C1CC11OC2CCC1O2,1.5973,73.71,-0.2325,0.0873,0.3198,0.161525,28.87,-423.021161,-423.014179,-423.013235,-423.052373,9
40055,C1CC11OC2COC1C2,1.2302,74.56,-0.2268,0.0899,0.3167,0.161306,28.924,-423.010279,-423.003317,-423.002372,-423.041421,9
40056,C1NC11CC2CCC1O2,2.0878,76.96,-0.241,0.0763,0.3173,0.174669,29.298,-403.136131,-403.129058,-403.128113,-403.167495,9
40057,C1NC11CC2COC1C2,0.9639,77.69,-0.2332,0.0813,0.3145,0.174522,29.245,-403.131941,-403.1249,-403.123956,-403.16323,9
40058,C1NC11CC2COC1O2,1.0971,70.18,-0.2419,0.0763,0.3182,0.150546,27.72,-439.05966,-439.052841,-439.051897,-439.090833,9
40059,C1NC11CC2OCC1O2,1.8945,69.94,-0.2503,0.0707,0.321,0.15055,27.712,-439.059384,-439.052588,-439.051644,-439.090501,9
40060,C1OC11CC2CC1CO2,0.604,73.66,-0.246,0.0838,0.3298,0.1617,28.577,-423.016165,-423.009238,-423.008294,-423.047339,9
40061,C1OC11CC2CCC1C2,1.8423,80.55,-0.253,0.0805,0.3335,0.185888,30.037,-387.096669,-387.089497,-387.088553,-387.128043,9
40062,C1OC11CC2CCC1O2,2.8481,73.13,-0.2481,0.0755,0.3236,0.161817,28.626,-423.019401,-423.012415,-423.011471,-423.050714,9
40063,C1OC11CC2COC1C2,1.6442,73.84,-0.2401,0.0793,0.3194,0.161719,28.563,-423.015309,-423.008356,-423.007412,-423.046557,9
40064,C1OC11CC2COC1O2,2.5032,66.29,-0.2527,0.0757,0.3285,0.137796,27.004,-458.942236,-458.93552,-458.934576,-458.973337,9
40065,C1OC11CC2OCC1O2,1.9038,66.15,-0.2616,0.0762,0.3377,0.137732,27.019,-458.942395,-458.935691,-458.934747,-458.973464,9
40066,C1CC11CC2CCC2=C1,0.4787,91.5,-0.2093,0.0223,0.2317,0.184261,31.612,-349.927235,-349.919539,-349.918595,-349.959232,9
40067,C1CC11CC2COC2=N1,3.4974,77.87,-0.2307,0.0159,0.2465,0.149249,28.924,-401.91054,-401.903366,-401.902421,-401.942025,9
40068,C1CC11CC2OCC2=C1,1.5222,83.46,-0.2241,0.0038,0.2279,0.160427,29.954,-385.839905,-385.832467,-385.831523,-385.871706,9
40069,C1CC11OC2CCC2=C1,1.3352,84.87,-0.2076,0.0076,0.2152,0.159821,30.303,-385.846483,-385.839021,-385.838077,-385.878311,9
40070,C1NC11CC2CCC2=C1,1.7411,88.14,-0.2135,0.0112,0.2247,0.173147,30.664,-365.970882,-365.963359,-365.962415,-366.002759,9
40071,C1NC11CC2OCC2=C1,2.2003,80.16,-0.2261,-0.0076,0.2186,0.149282,29.01,-401.88269,-401.875424,-401.87448,-401.91437,9
40072,C1OC11CC2CCC2=C1,2.3736,83.68,-0.2306,0.0067,0.2373,0.160314,29.945,-385.854061,-385.846635,-385.845691,-385.885898,9
40073,C1OC11CC2OCC2=C1,1.5473,75.78,-0.244,-0.0119,0.2321,0.136429,28.293,-421.76536,-421.758193,-421.757249,-421.796994,9
40074,C1CC11CC2CCC2C1,0.1855,87.91,-0.2618,0.083,0.3448,0.208528,32.551,-351.149967,-351.142056,-351.141111,-351.182405,9
40075,C1CC11CC2CCC2O1,1.3172,81.18,-0.2269,0.0808,0.3076,0.184087,31.318,-387.074827,-387.067086,-387.066142,-387.107354,9
40076,C1CC11CC2COC2C1,1.6811,81.04,-0.2401,0.0829,0.323,0.184783,30.801,-387.074999,-387.067414,-387.06647,-387.106958,9
40077,C1CC11CC2OCC2O1,0.7492,74.34,-0.2371,0.0778,0.3149,0.160409,29.52,-422.997735,-422.990368,-422.989424,-423.029597,9
40078,C1OC11CC2CCC2C1,1.8779,80.36,-0.2559,0.0702,0.3261,0.184416,30.964,-387.075727,-387.067991,-387.067047,-387.108465,9
40079,C1OC11CC2COC2C1,1.626,73.57,-0.2472,0.0689,0.3161,0.160733,29.19,-423.00027,-422.992887,-422.991943,-423.032323,9
40080,C1CC11CC2CCC=C12,0.3908,91.24,-0.2152,0.0213,0.2365,0.184181,31.664,-349.926262,-349.918462,-349.917518,-349.958401,9
40081,C1CC11CC2OCC=C12,1.5932,83.86,-0.2232,0.0063,0.2295,0.160167,30.069,-385.841874,-385.834322,-385.833378,-385.873818,9
40082,C1CC11OC2CCC=C12,1.376,83.61,-0.2217,0.0057,0.2274,0.160007,30.264,-385.841966,-385.834452,-385.833508,-385.873799,9
40083,C1NC11CC2CCC=C12,1.4271,87.49,-0.2214,0.0068,0.2282,0.173006,30.737,-365.967045,-365.959409,-365.958464,-365.999072,9
40084,C1NC11CC2OCC=C12,2.1804,80.15,-0.2271,-0.0082,0.2188,0.148956,29.147,-401.882149,-401.874757,-401.873812,-401.913991,9
40085,C1NC11CN2CCN=C12,1.7011,79.17,-0.2198,0.0106,0.2304,0.150605,28.589,-398.079522,-398.07219,-398.071245,-398.111298,9
40086,C1OC11CC2CCC=C12,1.9931,83.38,-0.2329,-0.0002,0.2327,0.160139,30.007,-385.848393,-385.840855,-385.83991,-385.880394,9
40087,C1OC11CC2OCC=C12,2.0237,76.14,-0.2359,-0.014,0.2219,0.136035,28.435,-421.763552,-421.756251,-421.755307,-421.795371,9
40088,C1OC11CN2CCN=C12,3.1846,75.16,-0.2253,0.0015,0.2268,0.137648,27.889,-417.958239,-417.951005,-417.950061,-417.989972,9
40089,C1CC11CC2CCCC12,0.2205,89.05,-0.26,0.0779,0.3379,0.208375,32.672,-351.148063,-351.140018,-351.139074,-351.181545,9
40090,C1CC11CC2CCOC12,1.3795,81.64,-0.2403,0.0785,0.3188,0.184817,30.927,-387.074721,-387.067068,-387.066124,-387.106905,9
40091,C1CC11CC2COCC12,1.4623,81.99,-0.2464,0.0793,0.3256,0.184647,30.871,-387.070923,-387.063248,-387.062304,-387.103369,9
40092,C1CC11CC2OCCC12,1.3672,81.41,-0.2407,0.0785,0.3192,0.184511,31.088,-387.073557,-387.065854,-387.06491,-387.10595,9
40093,C1CC11CC2OCOC12,1.3861,74.39,-0.252,0.071,0.323,0.160828,29.342,-422.999253,-422.991838,-422.990894,-423.031338,9
40094,C1CC11OC2CCCC12,1.5781,81.71,-0.2236,0.0819,0.3055,0.184339,31.228,-387.079532,-387.071875,-387.070931,-387.111574,9
40095,C1CC11OC2CCOC12,0.6568,74.78,-0.2327,0.0795,0.3122,0.160542,29.588,-422.999969,-422.992553,-422.991609,-423.031886,9
40096,C1CC11OC2COCC12,1.4804,74.69,-0.2351,0.0711,0.3062,0.160498,29.562,-422.990449,-422.982915,-422.981971,-423.022741,9
40097,C1NC11CC2CCOC12,1.3934,77.87,-0.2354,0.0698,0.3052,0.173696,29.991,-403.116141,-403.108676,-403.107731,-403.148126,9
40098,C1NC11CC2OCOC12,0.5245,70.75,-0.244,0.061,0.305,0.149614,28.436,-439.040073,-439.032832,-439.031888,-439.071991,9
40099,C1OC11CC2CCCC12,1.8901,81.37,-0.2525,0.0662,0.3187,0.184461,31.046,-387.074296,-387.06657,-387.065625,-387.106797,9
40100,C1OC11CC2CCOC12,2.451,73.96,-0.24,0.0596,0.2995,0.160798,29.339,-422.998276,-422.990887,-422.989943,-423.030247,9
40101,C1OC11CC2COCC12,1.0644,74.4,-0.2488,0.0635,0.3123,0.160607,29.28,-422.996464,-422.989045,-422.988101,-423.028681,9
40102,C1OC11CC2OCCC12,1.4118,74.01,-0.2477,0.0624,0.31,0.160474,29.484,-422.99852,-422.991086,-422.990142,-423.03065,9
40103,C1OC11CC2OCOC12,1.0905,66.91,-0.2497,0.05,0.2996,0.136687,27.791,-458.922041,-458.914869,-458.913925,-458.953945,9
40104,C1CC11CC=C2CCC12,0.4038,88.93,-0.2209,0.0243,0.2452,0.184306,31.501,-349.925404,-349.917737,-349.916793,-349.957322,9
40105,C1CC11CC=C2COC12,1.4313,81.34,-0.236,0.005,0.2409,0.160457,29.858,-385.838308,-385.830867,-385.829923,-385.870097,9
40106,C1CC11CN=C2OCC12,3.7215,75.75,-0.2464,0.0169,0.2633,0.149416,28.8,-401.90638,-401.899177,-401.898233,-401.937911,9
40107,C1NC11CC=C2COC12,1.4168,77.67,-0.2393,-0.0002,0.239,0.149246,28.952,-401.87977,-401.872478,-401.871534,-401.91148,9
40108,C1NC11CN=C2OCC12,3.9254,72.24,-0.2492,0.0122,0.2614,0.13817,27.912,-417.946832,-417.939782,-417.938838,-417.978276,9
40109,C1OC11CC=C2CCC12,1.9869,81.55,-0.2301,0.0163,0.2465,0.160259,29.9,-385.851108,-385.843667,-385.842723,-385.882971,9
40110,C1OC11CC=C2COC12,2.4339,73.91,-0.2435,-0.0034,0.2401,0.136429,28.244,-421.762453,-421.75526,-421.754316,-421.794113,9
40111,C1OC11CN=C2NCC12,2.7816,72.98,-0.2328,0.018,0.2508,0.137968,28.094,-417.956075,-417.948982,-417.948038,-417.98757,9
40112,C1OC11CN=C2OCC12,2.7439,68.6,-0.2532,0.0091,0.2622,0.125356,27.177,-437.829969,-437.823015,-437.82207,-437.861397,9
40113,C1CC11C=CCC11CO1,1.6587,81.12,-0.226,0.0222,0.2482,0.159611,30.957,-385.867454,-385.859739,-385.858795,-385.899769,9
40114,C1CC12CC=CC23CC3,0.0777,88.05,-0.2163,0.0282,0.2446,0.183586,32.6,-349.93955,-349.931638,-349.930693,-349.971671,9
40115,C1CC11CC=CC11CN1,1.6619,84.09,-0.2243,0.0208,0.2451,0.17254,31.59,-365.981363,-365.973636,-365.972692,-366.013327,9
40116,C1CC11CC=CC11CO1,1.8611,80.79,-0.2377,0.0109,0.2487,0.159841,30.798,-385.867237,-385.859567,-385.858623,-385.899586,9
40117,C1CC12C3(CC3)OC=N2,1.5395,76.62,-0.2194,0.0217,0.2411,0.148067,30.096,-401.932235,-401.924661,-401.923717,-401.964812,9
40118,C1NC11C=CCC11CO1,2.596,77.2,-0.2313,0.0137,0.245,0.148554,29.913,-401.909053,-401.901514,-401.900569,-401.941371,9
40119,C1NC11CC=CC11CN1,1.7271,80.7,-0.2292,0.0164,0.2455,0.161256,30.687,-382.023041,-382.015495,-382.01455,-382.054787,9
40120,C1NC11CC=CC11CO1,2.465,77.2,-0.2402,0.0045,0.2447,0.148797,29.808,-401.910344,-401.902868,-401.901924,-401.942304,9
40121,C1OC11CC=CC11CO1,3.3004,73.81,-0.2486,0.0026,0.2512,0.135599,29.246,-421.787994,-421.780546,-421.779602,-421.819941,9
40122,C1CC11CC=CC2CC12,0.2391,87.3,-0.2202,0.0248,0.2449,0.185054,31.652,-349.94498,-349.937415,-349.936471,-349.976598,9
40123,C1CC11CC=CC2NC12,1.2958,83.84,-0.2221,0.0171,0.2392,0.173582,30.867,-365.986459,-365.979008,-365.978063,-366.018025,9
40124,C1CC11CC=CC2OC12,1.7868,79.83,-0.2352,0.0024,0.2377,0.160789,30.123,-385.871297,-385.86392,-385.862976,-385.902862,9
40125,C1CC11OC=NC2CC12,2.0719,76.69,-0.224,0.0209,0.2449,0.149258,29.222,-401.93034,-401.923077,-401.922133,-401.962149,9
40126,C1NC11CC=CC2NC12,2.1207,80.5,-0.228,0.0141,0.2421,0.162344,29.944,-382.02843,-382.021127,-382.020183,-382.05993,9
40127,C1NC11CC=CC2OC12,0.912,76.58,-0.2399,-0.001,0.239,0.149601,29.163,-401.912776,-401.90556,-401.904616,-401.94426,9
40128,C1OC11CC=CC2CC12,1.868,80.14,-0.2277,0.0185,0.2462,0.160985,30.047,-385.871538,-385.86419,-385.863246,-385.903104,9
40129,C1OC11CC=CC2NC12,1.3348,76.63,-0.2314,0.0106,0.242,0.149527,29.252,-401.911888,-401.904661,-401.903717,-401.943387,9
40130,C1OC11CC=CC2OC12,0.6226,72.71,-0.2459,-0.0047,0.2412,0.136707,28.51,-421.795251,-421.788101,-421.787156,-421.826745,9
40131,C1CC12CC=CC=CC2,0.4802,90.7,-0.2102,-0.02,0.1903,0.184728,32.282,-349.95681,-349.948712,-349.947768,-349.990095,9
40132,C1OC11CC=CC=CC1,1.8923,83.69,-0.2158,-0.0213,0.1945,0.160656,30.662,-385.881574,-385.873778,-385.872833,-385.914055,9
40133,C1CC12CC=CCC=C2,0.1829,90.56,-0.2207,0.0207,0.2413,0.184296,32.668,-349.95024,-349.94207,-349.941126,-349.983066,9
40134,C1CC12C=CCN=CO2,1.9892,81.41,-0.2343,0.0158,0.2501,0.148349,30.32,-401.932233,-401.924354,-401.92341,-401.965309,9
40135,C1NC11CC=CCC=C1,1.4153,87.22,-0.2225,0.0133,0.2357,0.173111,31.698,-365.993229,-365.985238,-365.984293,-366.02592,9
40136,C1OC11CC=CCC=C1,2.004,83.28,-0.2386,0.014,0.2526,0.160261,30.957,-385.877083,-385.869147,-385.868202,-385.90997,9
40137,C1CC2(C1)CCC23CC3,0.0975,89.53,-0.2568,0.0882,0.345,0.206519,34.187,-351.121956,-351.113415,-351.112471,-351.155102,9
40138,C1CC11CCC11CCO1,1.459,82.52,-0.2372,0.0716,0.3088,0.182865,32.503,-387.051194,-387.042879,-387.041935,-387.08424,9
40139,C1CC12CCC23COC3,1.9565,81.86,-0.2423,0.0749,0.3172,0.182691,32.378,-387.040377,-387.031958,-387.031014,-387.074111,9
40140,C1CC2(C1)C3(CC3)CO2,1.5663,81.92,-0.2349,0.0666,0.3015,0.182651,32.588,-387.048598,-387.040332,-387.039388,-387.081507,9
40141,C1CC12COC23COC3,2.5522,74.78,-0.248,0.0617,0.3097,0.158834,30.798,-422.965131,-422.957023,-422.956078,-422.99827,9
40142,C1CC2(C1)COC23CC3,1.7315,82.22,-0.223,0.0739,0.2969,0.182341,32.719,-387.043649,-387.035254,-387.034309,-387.077056,9
40143,C1CC11OCC11CCO1,2.2392,75.22,-0.2296,0.0662,0.2958,0.158649,31.044,-422.969965,-422.961845,-422.960901,-423.00297,9
40144,C1CC12C3(COC3)CO2,0.224,74.77,-0.2336,0.0587,0.2923,0.158587,30.874,-422.961266,-422.953091,-422.952147,-422.994694,9
40145,C1NC11CCC11CCO1,2.7248,78.78,-0.2379,0.059,0.2969,0.171795,31.516,-403.093443,-403.085307,-403.084362,-403.126341,9
40146,C1NC11CCC11COC1,1.4998,78.27,-0.2434,0.0655,0.3089,0.171595,31.421,-403.082538,-403.074307,-403.073363,-403.116081,9
40147,C1NC11CNC11COC1,0.7649,74.81,-0.2332,0.0618,0.2949,0.160286,30.774,-419.123944,-419.11591,-419.114966,-419.156879,9
40148,C1NC11COC11CCC1,1.8529,78.28,-0.2399,0.0546,0.2945,0.171476,31.662,-403.090083,-403.081979,-403.081035,-403.122896,9
40149,C1NC11COC11COC1,1.4446,71.22,-0.2509,0.0545,0.3055,0.147635,29.865,-439.006186,-438.998247,-438.997303,-439.039192,9
40150,C1OC11CCC11CCC1,1.6678,81.91,-0.2529,0.0767,0.3296,0.182672,32.517,-387.048959,-387.040682,-387.039738,-387.081952,9
40151,C1OC11CCC11CCO1,2.9367,75.24,-0.2373,0.0548,0.2921,0.158607,30.967,-422.971427,-422.963258,-422.962314,-423.004739,9
40152,C1OC11CCC11COC1,2.7153,74.7,-0.2458,0.0633,0.3091,0.158889,30.682,-422.966509,-422.958384,-422.95744,-422.999821,9
40153,C1OC11CNC11COC1,2.0376,71.31,-0.2376,0.0608,0.2984,0.147522,30.044,-439.007337,-438.999378,-438.998434,-439.040262,9
40154,C1OC11COC11CCC1,1.6185,74.86,-0.2469,0.065,0.3119,0.158753,30.919,-422.973586,-422.965569,-422.964625,-423.006339,9
40155,C1OC11COC11COC1,2.4876,67.71,-0.2529,0.0569,0.3098,0.134915,29.119,-458.888792,-458.88095,-458.880006,-458.921695,9
40156,C1CC11CC2(CN2)CO1,2.0311,79.03,-0.2346,0.0757,0.3103,0.171893,31.761,-403.107984,-403.09991,-403.098965,-403.141432,9
40157,C1CC11CC2(CO2)CO1,1.4008,75.52,-0.2382,0.0769,0.315,0.159026,31.085,-422.991864,-422.983912,-422.982968,-423.024845,9
40158,C1CC2(CC2)CC13CC3,0.084,89.74,-0.2565,0.0886,0.3451,0.207318,34.046,-351.146332,-351.137908,-351.136964,-351.180646,9
40159,C1CC2(CC2)OC13CC3,1.3753,83.37,-0.2113,0.0835,0.2948,0.182599,33.019,-387.07021,-387.061945,-387.061001,-387.104557,9
40160,C1CC11CCC2(CO2)C1,1.7349,82.35,-0.2547,0.0737,0.3284,0.183168,32.537,-387.073294,-387.065114,-387.06417,-387.106752,9
40161,C1CC12CC3(CC3)OC2,1.3196,82.73,-0.2323,0.0849,0.3172,0.18314,32.625,-387.066383,-387.058186,-387.057242,-387.099963,9
40162,C1OC11CCC2(CO2)C1,0.0388,75.15,-0.2591,0.0656,0.3246,0.159094,30.963,-422.999592,-422.991662,-422.990718,-423.032671,9
40163,C1CC11CCC2CC1C2,0.2048,88.45,-0.2524,0.0857,0.3381,0.209459,32.055,-351.145816,-351.138315,-351.13737,-351.177278,9
40164,C1CC11CCC2CC1O2,1.5877,81.01,-0.2362,0.0845,0.3207,0.185291,30.73,-387.069862,-387.062468,-387.061523,-387.101428,9
40165,C1CC11COC2CC1C2,1.3705,81.55,-0.2345,0.0887,0.3232,0.185118,30.742,-387.062111,-387.054806,-387.053862,-387.093438,9
40166,C1CC11COC2CN1C2,0.2925,78.28,-0.2138,0.0886,0.3023,0.173208,29.999,-403.090428,-403.083247,-403.082303,-403.121661,9
40167,C1CC11OCC2CC1C2,1.2677,82.07,-0.2281,0.0822,0.3102,0.184972,30.716,-387.066102,-387.058794,-387.05785,-387.097483,9
40168,C1CC11OCC2CC1O2,1.1314,74.93,-0.233,0.0868,0.3197,0.160884,29.322,-422.989493,-422.982387,-422.981443,-423.020741,9
40169,C1NC11CCC2CC1O2,0.9597,77.55,-0.2362,0.0712,0.3074,0.174119,29.8,-403.11197,-403.104717,-403.103773,-403.143487,9
40170,C1NC11COC2CC1C2,2.5939,78.05,-0.236,0.0763,0.3123,0.173963,29.827,-403.1045,-403.097331,-403.096387,-403.135769,9
40171,C1OC11CCC2CC1C2,1.8093,81.21,-0.2535,0.0805,0.334,0.185398,30.494,-387.072896,-387.065584,-387.06464,-387.104344,9
40172,C1OC11CCC2CC1O2,0.6421,73.71,-0.2397,0.0777,0.3174,0.161241,29.146,-422.995466,-422.988285,-422.987341,-423.026974,9
40173,C1OC11COC2CC1C2,1.5857,74.23,-0.244,0.0805,0.3245,0.161076,29.166,-422.98754,-422.980434,-422.97949,-423.01884,9
40174,C1CC11CC2CC2CO1,1.1378,81.14,-0.2401,0.0833,0.3234,0.184645,31.682,-387.068325,-387.060638,-387.059694,-387.100158,9
40175,C1CC11CC2NC2CO1,2.5543,78.4,-0.2401,0.0699,0.31,0.173159,30.824,-403.111536,-403.103999,-403.103055,-403.143331,9
40176,C1CC11CC2OC2CO1,0.9713,74.26,-0.2472,0.086,0.3331,0.160316,30.116,-422.996739,-422.989287,-422.988343,-423.028426,9
40177,C1CC11CCC2CC2C1,0.1275,88.38,-0.2553,0.0789,0.3342,0.208787,33.112,-351.149315,-351.141369,-351.140425,-351.181421,9
40178,C1CC11CCC2CC2O1,1.3164,81.94,-0.2294,0.0812,0.3106,0.184217,31.897,-387.06856,-387.060825,-387.059881,-387.100465,9
40179,C1C2CCC3(CC3)CN12,1.3695,84.96,-0.2159,0.0844,0.3003,0.196954,32.302,-367.182846,-367.174981,-367.174037,-367.21487,9
40180,C1CC11CCC2OC2C1,1.6635,81.22,-0.2568,0.0839,0.3406,0.184676,31.485,-387.080431,-387.072738,-387.071794,-387.112374,9
40181,C1CC11CN2CC2CO1,1.3706,78.04,-0.219,0.085,0.304,0.172734,30.86,-403.100065,-403.092461,-403.091517,-403.131877,9
40182,C1CC11COC2CC2C1,1.2704,81.39,-0.2238,0.0778,0.3017,0.184614,31.683,-387.062804,-387.055068,-387.054123,-387.094822,9
40183,C1CC11COC2CC2O1,0.4582,75.01,-0.2281,0.081,0.3092,0.159855,30.534,-422.980067,-422.972499,-422.971554,-423.011939,9
40184,C1NC11CCC2CN2C1,1.3486,81.84,-0.2193,0.0753,0.2945,0.185833,31.242,-383.224988,-383.217342,-383.216398,-383.256902,9
40185,C1NC11COC2CC2C1,2.6406,77.88,-0.2238,0.0683,0.2921,0.173267,30.806,-403.103044,-403.095425,-403.094481,-403.135082,9
40186,C1C2CCC3(CO3)CC12,1.7588,81.09,-0.2572,0.0791,0.3363,0.184919,31.455,-387.076207,-387.068479,-387.067534,-387.108232,9
40187,C1OC11CCC2CN2C1,2.4425,78.21,-0.2203,0.0822,0.3024,0.172906,30.63,-403.10813,-403.100539,-403.099595,-403.140086,9
40188,C1OC11CCC2OC2C1,0.6621,74.13,-0.261,0.0901,0.3511,0.160716,29.846,-423.006974,-422.999523,-422.998579,-423.038813,9
40189,C1OC11COC2CC2C1,2.4468,74.25,-0.2284,0.0791,0.3076,0.160417,30.125,-422.986458,-422.978916,-422.977972,-423.018512,9
40190,C1CC11CCC2CCC12,0.1506,88.47,-0.2573,0.0789,0.3362,0.208523,32.609,-351.15057,-351.14263,-351.141686,-351.183053,9
40191,C1CC11CCC2COC12,1.7247,81.76,-0.2406,0.0778,0.3184,0.184898,30.849,-387.075711,-387.06806,-387.067116,-387.107777,9
40192,C1CC11CCC2OCC12,1.6724,81.34,-0.2417,0.0818,0.3235,0.184855,30.853,-387.075786,-387.068175,-387.067231,-387.107762,9
40193,C1CC11COC2CCC12,1.4075,81.37,-0.2401,0.0771,0.3172,0.18453,31.074,-387.071282,-387.06355,-387.062606,-387.103701,9
40194,C1CC11COC2COC12,0.9016,74.77,-0.2474,0.0715,0.3189,0.160877,29.306,-422.994492,-422.987056,-422.986111,-423.026508,9
40195,C1CC11OCC2CCC12,1.3737,81.83,-0.2321,0.0774,0.3095,0.184423,31.114,-387.072706,-387.065015,-387.06407,-387.104947,9
40196,C1CC11OCC2COC12,2.1069,75.06,-0.2375,0.0749,0.3124,0.160738,29.327,-422.994941,-422.987568,-422.986623,-423.026769,9
40197,C1CC11OCC2OCC12,2.1147,74.73,-0.2403,0.0787,0.319,0.160629,29.376,-422.995192,-422.987822,-422.986878,-423.026998,9
40198,C1NC11CCC2COC12,1.2908,78.23,-0.2401,0.0685,0.3086,0.173592,29.978,-403.116803,-403.10928,-403.108336,-403.148825,9
40199,C1NC11COC2CCC12,2.6044,77.66,-0.2369,0.066,0.3029,0.173294,30.182,-403.112251,-403.104678,-403.103734,-403.144526,9
40200,C1NC11COC2COC12,1.2114,71.18,-0.2442,0.0612,0.3054,0.149581,28.422,-439.034358,-439.027071,-439.026127,-439.066279,9
40201,C1OC11CCC2CCC12,1.7445,81.06,-0.2526,0.0738,0.3264,0.184421,31.073,-387.076535,-387.0688,-387.067856,-387.108917,9
40202,C1OC11CCC2COC12,1.5123,74.23,-0.246,0.0596,0.3056,0.160751,29.322,-422.999335,-422.99188,-422.990936,-423.031363,9
40203,C1OC11CCC2OCC12,0.9753,74.06,-0.2498,0.0709,0.3207,0.1607,29.316,-423.001143,-422.993737,-422.992793,-423.033058,9
40204,C1OC11COC2CCC12,2.4568,73.94,-0.242,0.0702,0.3122,0.160361,29.54,-422.99537,-422.987859,-422.986915,-423.02764,9
40205,C1OC11COC2COC12,0.9895,67.26,-0.2488,0.0515,0.3003,0.136658,27.785,-458.916142,-458.908914,-458.90797,-458.948072,9
40206,C1CC2(CC2)C=CC=C1,0.7401,93.7,-0.203,-0.018,0.185,0.185146,32.233,-349.960935,-349.952976,-349.952032,-349.993377,9
40207,C1CC12C=CC=CCO2,1.0033,87.14,-0.2081,-0.0265,0.1817,0.160439,30.987,-385.878227,-385.870487,-385.869543,-385.910533,9
40208,C1NC11CCC=CC=C1,0.9415,91.0,-0.2089,-0.0265,0.1824,0.174075,31.212,-366.004471,-365.996698,-365.995754,-366.03677,9
40209,C1OC11CCC=CC=C1,1.6236,86.21,-0.2192,-0.0314,0.1878,0.161071,30.599,-385.885683,-385.877967,-385.877023,-385.917994,9
40210,C1CC2(CCC=C1)CC2,0.1303,90.35,-0.2316,0.0244,0.256,0.208426,33.944,-351.159668,-351.151324,-351.15038,-351.192284,9
40211,C1CC2(CC2)OCC=C1,1.1905,83.76,-0.2392,0.0185,0.2576,0.1838,32.673,-387.077634,-387.069411,-387.068467,-387.110692,9
40212,C1CC12CCN=COC2,2.2918,80.0,-0.2373,0.0218,0.2591,0.172989,31.409,-403.141483,-403.133398,-403.132454,-403.174325,9
40213,C1NC11CCN=COC1,2.6833,76.56,-0.2408,0.017,0.2578,0.16187,30.416,-419.182613,-419.174706,-419.173762,-419.215337,9
40214,C1OC11CCC=CCC1,1.5785,83.25,-0.2366,0.0207,0.2573,0.18445,32.308,-387.08639,-387.078265,-387.077321,-387.118978,9
40215,C1OC11CCN=COC1,2.9299,72.87,-0.2459,0.0121,0.258,0.148874,29.79,-439.064124,-439.056244,-439.0553,-439.096999,9
40216,C1CC2(CC2)C3(C1)CC3,0.2428,88.56,-0.2448,0.0895,0.3343,0.207464,34.088,-351.145929,-351.137487,-351.136543,-351.179245,9
40217,C1CC11CCCC11CO1,1.7655,81.46,-0.2523,0.0736,0.3259,0.183555,32.405,-387.07335,-387.065279,-387.064334,-387.106055,9
40218,C1CC12CCOC23CC3,1.345,81.71,-0.2288,0.0881,0.3169,0.183199,32.665,-387.065949,-387.057622,-387.056678,-387.100474,9
40219,C1CC12COCC23CC3,1.616,81.77,-0.2384,0.0788,0.3172,0.183398,32.507,-387.063262,-387.05494,-387.053996,-387.096393,9
40220,C1CC11COCC11CN1,2.3921,78.11,-0.2434,0.0685,0.3119,0.172412,31.476,-403.105255,-403.097204,-403.09626,-403.138091,9
40221,C1CC11COCC11CO1,1.4926,74.49,-0.2541,0.0708,0.3249,0.159543,30.793,-422.988572,-422.980644,-422.9797,-423.021387,9
40222,C1CC11OCCC11CN1,1.1611,78.53,-0.2245,0.0755,0.3,0.171989,31.799,-403.109079,-403.101054,-403.10011,-403.141737,9
40223,C1CC11OCCC11CO1,1.3223,74.84,-0.2348,0.0745,0.3093,0.159389,30.949,-422.99237,-422.984531,-422.983587,-423.025156,9
40224,C1CC12C3(CC3)OCO2,1.104,74.95,-0.2322,0.0831,0.3153,0.158886,31.28,-422.989571,-422.981591,-422.980647,-423.022353,9
40225,C1NC11CCCC11CN1,1.5891,81.42,-0.2366,0.0577,0.2943,0.185182,32.184,-383.230083,-383.22204,-383.221096,-383.262739,9
40226,C1NC11CCCC11CO1,2.4071,77.78,-0.2393,0.0654,0.3047,0.172577,31.383,-403.116232,-403.108279,-403.107335,-403.149105,9
40227,C1NC11COCC11CN1,2.9053,74.66,-0.2439,0.0464,0.2903,0.160963,30.617,-419.144641,-419.136713,-419.135769,-419.17772,9
40228,C1NC11COCC11CO1,2.0544,70.83,-0.2486,0.0588,0.3074,0.148602,29.737,-439.030087,-439.022361,-439.021417,-439.062984,9
40229,C1OC11CCCC11CO1,3.1114,74.42,-0.2551,0.0582,0.3132,0.159468,30.825,-422.995032,-422.987094,-422.98615,-423.027766,9
40230,C1OC11COCC11CO1,2.4575,67.49,-0.2586,0.0543,0.3129,0.13543,29.203,-458.907845,-458.900084,-458.89914,-458.940601,9
40231,C1CC11CCCC2CC12,0.2292,88.86,-0.2381,0.0808,0.3189,0.20887,33.139,-351.149499,-351.141552,-351.140608,-351.181579,9
40232,C1CC11CCCC2OC12,1.767,81.84,-0.2552,0.0843,0.3395,0.18487,31.505,-387.080617,-387.072913,-387.071968,-387.112534,9
40233,C1C2N1CCCC21CC1,1.4024,85.68,-0.2116,0.0841,0.2957,0.19691,32.297,-367.182883,-367.175037,-367.174093,-367.214939,9
40234,C1CC11CCOC2CC12,1.2901,82.15,-0.2341,0.0837,0.3177,0.184609,31.695,-387.066141,-387.058434,-387.05749,-387.098082,9
40235,C1CC11COCC2CC12,1.2304,82.0,-0.2433,0.0763,0.3196,0.184919,31.485,-387.065117,-387.057414,-387.05647,-387.097087,9
40236,C1CC11COCC2CN12,1.3206,78.94,-0.2215,0.077,0.2985,0.172855,30.708,-403.099308,-403.091743,-403.090799,-403.131128,9
40237,C1CC11COCC2NC12,1.951,78.85,-0.2376,0.0669,0.3045,0.173619,30.665,-403.10948,-403.101921,-403.100977,-403.141323,9
40238,C1CC11COCC2OC12,1.1436,75.09,-0.2505,0.0807,0.3312,0.160826,29.909,-422.994516,-422.987048,-422.986104,-423.026298,9
40239,C1CC11OCCC2CC12,1.2679,82.23,-0.2343,0.0815,0.3158,0.184589,31.75,-387.070575,-387.062862,-387.061918,-387.102476,9
40240,C1CC11OCCC2NC12,2.475,79.09,-0.2343,0.0694,0.3037,0.173224,30.885,-403.111809,-403.10426,-403.103316,-403.143583,9
40241,C1CC11OCCC2OC12,2.3716,75.29,-0.2456,0.0851,0.3307,0.160456,30.118,-422.996999,-422.989536,-422.988592,-423.028741,9
40242,C1CC11OCCN2CC12,0.4874,79.03,-0.2185,0.0923,0.3108,0.172731,30.83,-403.103062,-403.09548,-403.094536,-403.134891,9
40243,C1CC11OCOC2CC12,1.7576,75.1,-0.2424,0.0805,0.3229,0.160578,30.125,-422.992968,-422.985561,-422.984617,-423.024637,9
40244,C1NC11CCCC2NC12,2.16,82.25,-0.2325,0.0664,0.2989,0.186443,31.337,-383.236847,-383.229205,-383.22826,-383.268726,9
40245,C1NC11CCCC2OC12,1.0606,78.5,-0.2433,0.0756,0.3189,0.17362,30.591,-403.122274,-403.114712,-403.113768,-403.154124,9
40246,C1NC11CCCN2CC12,1.3324,82.28,-0.2167,0.08,0.2967,0.185673,31.391,-383.225541,-383.217837,-383.216893,-383.25753,9
40247,C1NC11COCC2CC12,2.7161,78.49,-0.2307,0.0683,0.299,0.173593,30.606,-403.106509,-403.098946,-403.098002,-403.138408,9
40248,C1NC11COCC2NC12,3.2039,75.43,-0.2335,0.0597,0.2932,0.162301,29.77,-419.150018,-419.142604,-419.141659,-419.181775,9
40249,C1NC11COCC2OC12,1.6291,71.75,-0.2439,0.0717,0.3156,0.149473,29.022,-439.034502,-439.027169,-439.026225,-439.06622,9
40250,C1C2CCCC3(CO3)C12,2.0699,81.47,-0.252,0.0757,0.3277,0.184953,31.464,-387.075915,-387.068219,-387.067275,-387.107883,9
40251,C1OC11CCCC2NC12,1.3694,78.33,-0.2446,0.0688,0.3133,0.173599,30.664,-403.120657,-403.11308,-403.112136,-403.15256,9
40252,C1OC11CCCC2OC12,0.7287,74.59,-0.2609,0.0763,0.3372,0.160777,29.918,-423.004984,-422.997489,-422.996545,-423.036854,9
40253,C1OC11CCCN2CC12,2.4078,78.52,-0.2223,0.0798,0.302,0.172869,30.684,-403.108951,-403.101343,-403.100399,-403.140904,9
40254,C1OC11CCOC2CC12,1.3734,74.95,-0.2442,0.0828,0.327,0.160473,30.13,-422.992754,-422.985264,-422.98432,-423.024621,9
40255,C1OC11COCC2CC12,2.6734,74.73,-0.2453,0.0716,0.3169,0.160788,29.898,-422.990022,-422.982553,-422.981608,-423.021885,9
40256,C1OC11COCC2NC12,2.5172,71.5,-0.246,0.0603,0.3064,0.14949,29.075,-439.033175,-439.025839,-439.024894,-439.06493,9
40257,C1OC11COCC2OC12,0.9629,67.83,-0.2559,0.0649,0.3209,0.136623,28.344,-458.916547,-458.909287,-458.908343,-458.948272,9
40258,C1COC2(CC2)CC=C1,0.9201,83.97,-0.2335,0.0204,0.2539,0.183918,32.654,-387.079485,-387.071338,-387.070394,-387.112036,9
40259,C1CC=CCC2(C1)CC2,0.248,90.52,-0.2343,0.0234,0.2577,0.208191,34.035,-351.158885,-351.150459,-351.149515,-351.191751,9
40260,C1CC2(CC2)OC=NC1,2.1659,80.5,-0.2372,0.0214,0.2586,0.172403,31.634,-403.143179,-403.1351,-403.134156,-403.176028,9
40261,C1CC12CCOC=NC2,2.223,80.07,-0.2364,0.0218,0.2582,0.172989,31.407,-403.14139,-403.133324,-403.13238,-403.17415,9
40262,C1CC12CN=COCO2,1.646,72.8,-0.2451,0.0133,0.2584,0.149109,29.782,-439.068338,-439.060669,-439.059725,-439.100542,9
40263,C1CC12CC=CCOC2,1.2001,84.42,-0.2409,0.0226,0.2635,0.184195,32.356,-387.074952,-387.066761,-387.065817,-387.10783,9
40264,C1NC11CCOC=NC1,1.6307,76.64,-0.2413,0.0197,0.261,0.161816,30.457,-419.18419,-419.176276,-419.175332,-419.216908,9
40265,C1NC11COCC=CC1,2.6681,80.92,-0.2329,0.0154,0.2484,0.172875,31.455,-403.114449,-403.106375,-403.105431,-403.147493,9
40266,C1OC11CCCC=CC1,1.7793,83.45,-0.237,0.0204,0.2574,0.184182,32.381,-387.084614,-387.076373,-387.075429,-387.117721,9
40267,C1OC11CCOC=NC1,2.6607,73.18,-0.2412,0.0233,0.2645,0.149029,29.766,-439.066172,-439.058375,-439.057431,-439.098696,9
40268,C1OC11COCC=CC1,2.7712,77.55,-0.245,0.0194,0.2645,0.160005,30.768,-422.997781,-422.989779,-422.988834,-423.030757,9
40269,C1CCC2(CC2)C=CC1,0.3317,92.41,-0.2235,0.0255,0.249,0.208408,33.943,-351.160392,-351.151969,-351.151025,-351.193646,9
40270,C1CC2(CC2)N=COC1,2.137,82.28,-0.2283,0.0273,0.2557,0.172932,31.45,-403.145066,-403.137102,-403.136158,-403.177631,9
40271,C1CC12CCOCC=C2,1.2771,86.24,-0.2263,0.0228,0.2491,0.184342,32.381,-387.077478,-387.06934,-387.068396,-387.110248,9
40272,C1COCC2(CC2)C=C1,0.9154,86.03,-0.2278,0.0212,0.249,0.184598,32.268,-387.079282,-387.071191,-387.070247,-387.111947,9
40273,C1CC12COCOC=N2,1.4041,75.05,-0.239,0.0171,0.2561,0.149435,29.557,-439.070221,-439.062626,-439.061682,-439.102457,9
40274,C1CC=CC2(CC2)OC1,1.0933,86.68,-0.2208,0.0243,0.2451,0.183933,32.658,-387.080422,-387.072258,-387.071314,-387.113149,9
40275,C1CC12C=CCOCO2,1.985,79.69,-0.2273,0.0162,0.2435,0.160157,30.909,-423.00401,-422.996145,-422.995201,-423.036512,9
40276,C1NC11CCCCC=C1,1.2354,89.67,-0.2228,0.0141,0.2369,0.197321,32.976,-367.203272,-367.195011,-367.194067,-367.236326,9
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40278,C1NC11COCCC=C1,1.9631,82.79,-0.2253,0.0123,0.2377,0.173369,31.336,-403.120552,-403.112613,-403.111669,-403.153154,9
40279,C1OC11CCCCC=C1,2.1239,84.67,-0.2378,0.0115,0.2493,0.184326,32.329,-387.086689,-387.078524,-387.07758,-387.119631,9
40280,C1OC11CCOCC=C1,2.1095,78.48,-0.2437,0.005,0.2487,0.160286,30.739,-423.002615,-422.994736,-422.993792,-423.035198,9
40281,C1OC11COCCC=C1,1.6915,78.36,-0.2387,0.0059,0.2446,0.160494,30.668,-423.003238,-422.995383,-422.994438,-423.035774,9
40282,C1CCCC2(CC1)CC2,0.1552,91.54,-0.2588,0.0745,0.3334,0.232172,35.468,-352.364384,-352.355618,-352.354674,-352.397495,9
40283,C1CCC2(CC2)OCC1,1.1952,84.92,-0.243,0.077,0.32,0.207803,34.167,-388.285122,-388.276616,-388.275672,-388.317943,9
40284,C1CCOCC2(C1)CC2,1.2398,85.08,-0.2419,0.0742,0.3161,0.208274,33.867,-388.282752,-388.274217,-388.273272,-388.315864,9
40285,C1CC2(CC2)CCOC1,1.1189,84.91,-0.2406,0.0758,0.3165,0.208333,33.782,-388.283647,-388.275155,-388.274211,-388.31667,9
40286,C1CC2(CC2)OCOC1,2.0845,78.34,-0.247,0.0805,0.3276,0.184081,32.413,-424.211806,-424.203598,-424.202654,-424.244528,9
40287,C1CC12CCOCCO2,0.6044,78.5,-0.241,0.0772,0.3183,0.183681,32.615,-424.203547,-424.1953,-424.194356,-424.23619,9
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40289,C1COCC2(CC2)OC1,1.0237,78.29,-0.2411,0.0846,0.3257,0.183717,32.607,-424.202357,-424.194056,-424.193112,-424.235165,9
40290,C1CC12COCCOC2,0.8669,78.36,-0.2402,0.0774,0.3176,0.184109,32.343,-424.199964,-424.191617,-424.190673,-424.23311,9
40291,C1NC11CCCCOC1,1.2689,81.65,-0.2437,0.071,0.3148,0.19707,32.921,-404.324872,-404.316464,-404.31552,-404.358031,9
40292,C1NC11CCOCOC1,2.5271,74.82,-0.2493,0.0693,0.3186,0.173225,31.211,-440.250228,-440.242122,-440.241178,-440.283269,9
40293,C1COCC2(CN2)CO1,1.0878,75.18,-0.2415,0.0801,0.3216,0.173163,31.286,-440.245446,-440.237491,-440.236547,-440.277803,9
40294,C1CCCC2(CC1)CO2,1.5707,84.52,-0.2568,0.0719,0.3287,0.20821,33.835,-388.29094,-388.28237,-388.281426,-388.324079,9
40295,C1OC11CCCCOC1,2.3546,78.11,-0.2445,0.0703,0.3148,0.184165,32.266,-424.206322,-424.19797,-424.197026,-424.239517,9
40296,C1OC11CCCOCC1,0.9277,78.15,-0.2473,0.0805,0.3278,0.184246,32.237,-424.212077,-424.203885,-424.202941,-424.24472,9
40297,C1OC11CCOCOC1,1.8475,71.69,-0.2528,0.0841,0.3369,0.160464,30.505,-460.136816,-460.128969,-460.128025,-460.169108,9
40298,C1COCC2(CO1)CO2,1.5579,71.74,-0.2485,0.0726,0.3211,0.160021,30.695,-460.125729,-460.117757,-460.116813,-460.15843,9
40299,C1CC(C1)C#CC2CC2,0.1143,96.25,-0.2233,0.0511,0.2744,0.182973,33.954,-349.907305,-349.898066,-349.897121,-349.943985,9
40300,C1CC1C#CC1CCO1,1.9274,87.97,-0.2343,0.0261,0.2604,0.159017,32.228,-385.825539,-385.816446,-385.815502,-385.862119,9
40301,C1CC1C#CC2COC2,2.175,87.88,-0.2339,0.0406,0.2746,0.159213,32.145,-385.824241,-385.815192,-385.814248,-385.86052,9
40302,C1NC1C#CC1CCC1,1.4726,92.42,-0.2307,0.0417,0.2725,0.171815,32.944,-365.943731,-365.934674,-365.933729,-365.979607,9
40303,C1NC1C#CC1CCO1,1.4873,84.28,-0.2409,0.0175,0.2583,0.147864,31.202,-401.861697,-401.852796,-401.851852,-401.897615,9
40304,C1NC1C#CC1COC1,2.1649,84.25,-0.2409,0.0293,0.2702,0.147908,31.166,-401.860569,-401.851638,-401.850693,-401.897236,9
40305,C1OC1C#CC1CCC1,2.174,88.48,-0.2425,0.025,0.2675,0.158923,32.193,-385.825141,-385.816146,-385.815202,-385.861544,9
40306,C1OC1C#CC1CCO1,0.889,80.2,-0.2501,0.0057,0.2558,0.134967,30.454,-421.74253,-421.733687,-421.732742,-421.778744,9
40307,C1OC1C#CC1COC1,1.2604,80.16,-0.2534,0.0141,0.2675,0.135105,30.389,-421.741377,-421.732559,-421.731615,-421.777595,9
40308,C1OC1C1(CC1)C1CO1,2.3899,74.84,-0.2638,0.0807,0.3445,0.158208,31.919,-422.95679,-422.948167,-422.947223,-422.991416,9
40309,C1CC1C2(CC2)C3CC3,0.16,88.97,-0.2496,0.0969,0.3465,0.206213,35.39,-351.113188,-351.104224,-351.103279,-351.147158,9
40310,C1CC1C1(CC1)C1CO1,1.6693,81.78,-0.2541,0.0908,0.3449,0.182174,33.659,-387.034621,-387.025802,-387.024857,-387.0691,9
40311,C1CC1C2(CC2)N3CC3,0.9763,86.01,-0.2174,0.0913,0.3086,0.19396,34.612,-367.145187,-367.136345,-367.135401,-367.179127,9
40312,C1CC1C1(CN1)C1CN1,2.6369,81.48,-0.2319,0.0645,0.2964,0.184022,33.34,-383.197529,-383.188905,-383.187961,-383.231173,9
40313,C1CC1C1(CN1)C1CO1,2.3715,78.32,-0.2404,0.0723,0.3127,0.170907,32.713,-403.077877,-403.069262,-403.068318,-403.111805,9
40314,C1CC1C2(CO2)C3CC3,1.7488,81.92,-0.2597,0.0906,0.3503,0.182298,33.651,-387.040716,-387.031984,-387.03104,-387.074677,9
40315,C1CC1C1(CO1)C1CN1,2.0764,77.86,-0.2425,0.0766,0.3191,0.171263,32.582,-403.08239,-403.073838,-403.072894,-403.116042,9
40316,C1CC1C1(CO1)C1CO1,2.5915,74.67,-0.257,0.0802,0.3373,0.158214,31.904,-422.962408,-422.953906,-422.952962,-422.996132,9
40317,C1OC1C1(CC1)N1CC1,1.6098,78.75,-0.2257,0.0867,0.3124,0.170214,32.789,-403.069575,-403.061036,-403.060091,-403.103016,9
40318,C1OC1C1(CN1)C1CO1,1.6506,70.96,-0.2478,0.0775,0.3253,0.147327,30.776,-439.003439,-438.995138,-438.994193,-439.036941,9
40319,C1NC1C1(CN1)C1CN1,2.8126,78.62,-0.2346,0.0697,0.3043,0.173089,32.293,-399.237739,-399.229226,-399.228282,-399.271619,9
40320,C1NC1C1(CN1)C1CO1,1.9665,75.3,-0.2433,0.0722,0.3155,0.159975,31.678,-419.118334,-419.109848,-419.108904,-419.15229,9
40321,C1NC1C1(CO1)C1CN1,2.0565,74.64,-0.2426,0.0696,0.3121,0.160169,31.56,-419.121402,-419.113028,-419.112084,-419.154905,9
40322,C1NC1C1(CO1)C1CO1,2.6419,71.4,-0.2504,0.0716,0.322,0.147089,30.901,-439.000853,-438.992518,-438.991574,-439.034463,9
40323,C1OC1C1(CO1)C1CO1,2.0693,67.57,-0.2623,0.0608,0.3231,0.134282,30.122,-458.882612,-458.874367,-458.873422,-458.916206,9
40324,C1CC1C12N3C4C3C1C24,1.6685,78.65,-0.2139,0.068,0.2819,0.147991,28.43,-364.672,-364.664925,-364.663981,-364.703811,9
40325,C1CC1C12C3C4C1N4C23,2.1113,78.07,-0.2075,0.0681,0.2756,0.148187,28.285,-364.66919,-364.662152,-364.661207,-364.700928,9
40326,C1CC1C12C3C4C3C1C24,0.1402,82.44,-0.2098,0.0837,0.2935,0.159429,29.482,-348.624931,-348.617706,-348.616762,-348.656852,9
40327,C1CC1C12C3C4C3N1C24,1.8176,78.32,-0.2081,0.0683,0.2764,0.147938,28.483,-364.670614,-364.663522,-364.662577,-364.702484,9
40328,C1CN1C12C3C4C1N4C23,1.8616,75.01,-0.2028,0.0638,0.2666,0.136079,27.487,-380.699721,-380.692834,-380.69189,-380.731272,9
40329,C1CN1C12C3C4C3C1C24,1.1318,79.63,-0.2176,0.0828,0.3004,0.14757,28.581,-364.659679,-364.652664,-364.65172,-364.691203,9
40330,C1NC1C12C3C4C(C13)N24,1.124,74.79,-0.2115,0.0615,0.273,0.136971,27.388,-380.710805,-380.703893,-380.702949,-380.742499,9
40331,C1NC1C12C3C4C3N1C24,0.7881,74.87,-0.2102,0.0642,0.2744,0.136888,27.434,-380.709833,-380.702908,-380.701964,-380.741583,9
40332,C1OC1C12C3C4C(C13)N24,0.8762,70.97,-0.2198,0.0528,0.2726,0.12411,26.611,-400.590897,-400.584068,-400.583124,-400.622625,9
40333,C1OC1C12C3C4C1N4C23,1.156,71.38,-0.2169,0.0535,0.2705,0.124107,26.58,-400.589549,-400.582726,-400.581782,-400.621253,9
40334,C1OC1C12C3C4C3C1C24,1.6985,75.0,-0.2242,0.0722,0.2964,0.135651,27.584,-384.546887,-384.539933,-384.538989,-384.578667,9
40335,C1OC1C12C3C4C3N1C24,2.4555,70.92,-0.2206,0.0537,0.2743,0.124286,26.508,-400.591425,-400.584675,-400.58373,-400.622926,9
40336,C1CC1C12C3CC1CC23,0.4084,86.33,-0.2205,0.0924,0.3129,0.184417,30.812,-349.89079,-349.883205,-349.882261,-349.923107,9
40337,C1CC1C12C3CC1CN23,1.6216,82.59,-0.2307,0.092,0.3227,0.172905,29.843,-365.933391,-365.925971,-365.925027,-365.96554,9
40338,C1CC1C12C3CC1OC23,1.9281,78.75,-0.2268,0.0843,0.3111,0.160329,29.329,-385.80504,-385.797711,-385.796767,-385.837136,9
40339,C1CN1C12C3CC1CC23,1.1108,83.46,-0.2252,0.088,0.3133,0.172499,29.962,-365.924014,-365.91662,-365.915676,-365.95596,9
40340,C1CN1C12C3CC1OC23,1.6773,75.66,-0.2129,0.0779,0.2908,0.148205,28.558,-401.835302,-401.82809,-401.827146,-401.86735,9
40341,C1NC1C12C3CC1CN23,1.0117,79.17,-0.2284,0.0713,0.2997,0.161599,28.955,-381.971155,-381.963833,-381.962889,-382.003363,9
40342,C1NC1C12C3CN1CC23,1.1308,79.21,-0.2211,0.0707,0.2918,0.161714,28.918,-381.960143,-381.952838,-381.951894,-381.992311,9
40343,C1OC1C12C3CC1CC23,1.6364,79.29,-0.2389,0.0849,0.3238,0.160643,28.928,-385.812836,-385.805508,-385.804564,-385.845071,9
40344,C1OC1C12C3CC1CN23,1.3694,75.53,-0.2396,0.0723,0.3119,0.148843,28.143,-401.852645,-401.845439,-401.844495,-401.884767,9
40345,C1OC1C12C3CC1OC23,1.0515,71.8,-0.2336,0.0746,0.3082,0.136268,27.608,-421.725601,-421.718477,-421.717533,-421.757788,9
40346,C1OC1C12C3CN1CC23,2.4599,75.72,-0.2304,0.0772,0.3075,0.148993,28.083,-401.842399,-401.835253,-401.834309,-401.87433,9
40347,C1CC1C12CC(C1)C=C2,0.1399,86.33,-0.2216,0.0179,0.2395,0.184428,31.299,-349.907023,-349.8995,-349.898556,-349.939028,9
40348,C1CC1C12CC(O1)C=C2,1.6617,79.1,-0.2311,0.002,0.2331,0.160078,30.066,-385.826488,-385.81914,-385.818196,-385.858347,9
40349,C1CN1C12CC(C1)C=C2,1.1097,83.29,-0.2193,0.016,0.2353,0.172494,30.425,-365.942763,-365.93541,-365.934466,-365.974587,9
40350,C1NC1C12CC(O1)C=C2,0.9271,75.23,-0.2317,0.0038,0.2355,0.148783,29.117,-401.864807,-401.857507,-401.856563,-401.897247,9
40351,C1OC1C12CC(C1)C=C2,1.7518,79.52,-0.2272,0.012,0.2392,0.160475,29.532,-385.829147,-385.821868,-385.820924,-385.861021,9
40352,C1OC1C12CC(O1)C=C2,2.226,71.7,-0.2399,-0.0046,0.2354,0.136087,28.25,-421.746996,-421.739889,-421.738945,-421.778801,9
40353,C1CC1C12CC(C1)CC2,0.0752,88.69,-0.2596,0.0878,0.3474,0.208807,32.461,-351.138194,-351.130377,-351.129432,-351.170469,9
40354,C1CC1C12CC(C1)CO2,1.413,81.92,-0.2324,0.0894,0.3218,0.184382,31.13,-387.057413,-387.049783,-387.048838,-387.089764,9
40355,C1CC1C12CC(C1)OC2,1.7543,81.29,-0.2349,0.0878,0.3227,0.184595,31.053,-387.054306,-387.046704,-387.04576,-387.086516,9
40356,C1CC1C12CC(CC1)O2,1.5033,81.6,-0.2411,0.0849,0.326,0.184566,31.196,-387.063529,-387.055891,-387.054947,-387.09563,9
40357,C1CN1C12CC(C1)CC2,1.0374,85.68,-0.2241,0.0857,0.3098,0.19699,31.547,-367.174046,-367.166419,-367.165475,-367.206074,9
40358,C1CN1C12CC(C1)OC2,2.1389,78.29,-0.2336,0.0844,0.3179,0.172733,30.166,-403.089189,-403.081779,-403.080835,-403.121106,9
40359,C1NC1C12CC(C1)CO2,0.5443,78.52,-0.2325,0.0776,0.3101,0.173344,30.11,-403.097404,-403.089944,-403.089,-403.129521,9
40360,C1NC1C12CC(CC1)O2,1.0829,78.26,-0.2405,0.073,0.3135,0.173327,30.298,-403.101,-403.093414,-403.09247,-403.133584,9
40361,C1OC1C12CC(C1)CC2,1.729,81.82,-0.2611,0.0866,0.3477,0.18496,30.679,-387.060153,-387.052568,-387.051624,-387.092438,9
40362,C1OC1C12CC(C1)CO2,1.2973,74.7,-0.2412,0.0829,0.3241,0.160437,29.37,-422.978264,-422.970859,-422.969914,-423.010516,9
40363,C1OC1C12CC(C1)OC2,2.2626,74.54,-0.2404,0.0854,0.3257,0.160716,29.291,-422.975143,-422.967768,-422.966823,-423.007372,9
40364,C1OC1C12CC(CC1)O2,2.6335,74.43,-0.2473,0.0817,0.329,0.160471,29.492,-422.982177,-422.974726,-422.973781,-423.014385,9
40365,C1CC1C12CC1C1CC21,0.2965,85.94,-0.199,0.0847,0.2837,0.18321,32.218,-349.866316,-349.85849,-349.857546,-349.898623,9
40366,C1CC1C12CC1C1CN21,1.3355,82.97,-0.213,0.072,0.285,0.17159,31.241,-365.90913,-365.901461,-365.900517,-365.941294,9
40367,C1CC1C12CC1C1NC21,1.5901,82.57,-0.2001,0.0784,0.2785,0.171715,31.392,-365.906312,-365.898633,-365.897689,-365.938554,9
40368,C1CC1C12CC1C1OC21,1.9295,78.47,-0.219,0.0634,0.2824,0.159005,30.626,-385.791348,-385.783754,-385.78281,-385.823592,9
40369,C1CC1C12CC1N1CC21,1.6286,82.41,-0.2116,0.0701,0.2817,0.171557,31.256,-365.904476,-365.896767,-365.895823,-365.936834,9
40370,C1CC1C12CN1C1CC21,1.4417,81.68,-0.2173,0.074,0.2913,0.171788,31.118,-365.90956,-365.901935,-365.900991,-365.941616,9
40371,C1CC1C12NC1C1CC21,1.8431,81.96,-0.2022,0.0789,0.2811,0.171907,31.268,-365.910754,-365.903098,-365.902154,-365.94291,9
40372,C1CC1C12NC1C1NC21,2.9299,79.44,-0.1947,0.0701,0.2648,0.159838,30.741,-381.938499,-381.930892,-381.929948,-381.970817,9
40373,C1CC1C12NC1C1OC21,3.4706,75.33,-0.2121,0.0565,0.2686,0.14718,29.939,-401.823459,-401.815943,-401.814999,-401.855801,9
40374,C1CC1C12OC1C1CC21,1.9259,78.2,-0.2263,0.0668,0.2931,0.15903,30.608,-385.796985,-385.789364,-385.78842,-385.829356,9
40375,C1CC1C12OC1C1NC21,3.33,74.89,-0.2187,0.0591,0.2778,0.147168,29.94,-401.826322,-401.818783,-401.817839,-401.858711,9
40376,C1CC1C12OC1C1OC21,3.3423,71.42,-0.2399,0.0437,0.2837,0.134514,29.194,-421.709673,-421.70226,-421.701316,-421.741909,9
40377,C1C2C1C1(CC21)N1CC1,1.2618,82.27,-0.1918,0.0855,0.2773,0.17128,31.273,-365.900249,-365.892626,-365.891681,-365.932182,9
40378,C1CN1C12CC1C1NC21,2.2843,78.94,-0.195,0.0781,0.2731,0.159715,30.502,-381.93997,-381.932477,-381.931533,-381.971866,9
40379,C1CN1C12CC1C1OC21,2.7074,74.84,-0.2082,0.063,0.2712,0.147037,29.734,-401.824497,-401.817101,-401.816157,-401.856371,9
40380,C1CN1C12CC1N1CC21,1.0919,78.88,-0.2046,0.0714,0.276,0.159745,30.246,-381.938414,-381.930949,-381.930004,-381.970253,9
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40389,C1OC1C12CC1C1CN21,1.2992,75.44,-0.2222,0.0566,0.2788,0.147652,29.463,-401.830355,-401.822904,-401.821959,-401.862514,9
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40394,C1OC1C12NC1C1CC21,1.413,75.04,-0.2127,0.0679,0.2806,0.147795,29.555,-401.830044,-401.822582,-401.821638,-401.862291,9
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40396,C1OC1C12NC1C1OC21,2.8275,68.08,-0.2221,0.0462,0.2682,0.123596,27.959,-437.746688,-437.73951,-437.738566,-437.778554,9
40397,C1OC1C12OC1C1CC21,3.0949,71.59,-0.2337,0.0491,0.2828,0.135063,28.861,-421.716988,-421.709641,-421.708697,-421.74914,9
40398,C1OC1C12OC1C1NC21,1.8204,67.78,-0.2265,0.0484,0.2749,0.123181,28.172,-437.744817,-437.7375,-437.736556,-437.777273,9
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40400,C1CC1C12CC1C=CC2,0.1972,86.94,-0.222,0.0244,0.2463,0.184181,31.959,-349.937915,-349.93007,-349.929126,-349.970287,9
40401,C1CC1C12CC1N=CO2,1.7399,75.35,-0.2419,0.0162,0.2581,0.149019,29.207,-401.929825,-401.922411,-401.921466,-401.962001,9
40402,C1CC1C12CC=CC1N2,1.5498,83.44,-0.2244,0.008,0.2324,0.173004,31.006,-365.985092,-365.977395,-365.976451,-366.017354,9
40403,C1CC1C12CC=CC1O2,1.7345,79.58,-0.2404,0.003,0.2434,0.159963,30.47,-385.867342,-385.859691,-385.858747,-385.899577,9
40404,C1CN1C12CC1C=CC2,0.9595,83.42,-0.2099,0.0221,0.232,0.172155,31.105,-365.972117,-365.964455,-365.963511,-366.004123,9
40405,C1NC1C12CC1N=CO2,2.6033,71.89,-0.242,0.0177,0.2597,0.13794,28.189,-417.970872,-417.963624,-417.96268,-418.002884,9
40406,C1NC1C12CC=CC1N2,0.3316,79.82,-0.2238,0.0111,0.2349,0.161787,30.112,-382.024106,-382.016549,-382.015604,-382.056268,9
40407,C1NC1C12CC=CC1O2,1.4729,76.05,-0.2404,0.0057,0.246,0.148775,29.557,-401.905762,-401.898251,-401.897307,-401.937962,9
40408,C1OC1C12CC1C=CC2,1.636,80.03,-0.2283,0.0186,0.2469,0.160333,30.109,-385.863777,-385.856195,-385.855251,-385.895931,9
40409,C1OC1C12CC1N=CO2,2.0839,68.2,-0.25,0.0102,0.2602,0.125062,27.426,-437.851045,-437.843884,-437.84294,-437.883063,9
40410,C1OC1C12CC=CC1N2,1.6977,76.0,-0.2324,0.0046,0.237,0.148973,29.333,-401.906049,-401.898592,-401.897648,-401.938154,9
40411,C1OC1C12CC=CC1O2,0.5516,72.26,-0.2487,-0.0011,0.2475,0.135948,28.775,-421.787025,-421.779609,-421.778665,-421.819188,9
40412,C1CC1C12CC1CC=C2,0.2314,87.78,-0.22,0.0219,0.2419,0.184085,32.037,-349.938972,-349.931074,-349.93013,-349.97143,9
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40414,C1CC1C12NC1CC=C2,1.5775,84.31,-0.2212,0.0167,0.2379,0.172716,31.212,-365.979754,-365.972016,-365.971072,-366.012027,9
40415,C1CC1C12OC1CC=C2,1.8058,80.3,-0.2416,0.0038,0.2454,0.159855,30.581,-385.865607,-385.857934,-385.85699,-385.89789,9
40416,C1CN1C12CC1CC=C2,0.9775,84.88,-0.2237,0.0171,0.2408,0.172169,31.138,-365.97282,-365.965118,-365.964174,-366.004919,9
40417,C1NC1C12CC1OC=N2,1.2335,71.68,-0.2429,0.0164,0.2593,0.137962,28.187,-417.970392,-417.963161,-417.962217,-418.002386,9
40418,C1NC1C12CN1CC=C2,0.2751,80.65,-0.2158,0.0143,0.23,0.161242,30.091,-382.017691,-382.010114,-382.00917,-382.049896,9
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40420,C1NC1C12OC1CC=C2,2.3889,76.82,-0.241,0.0048,0.2458,0.1487,29.569,-401.906235,-401.898715,-401.897771,-401.938426,9
40421,C1OC1C12CC1CC=C2,1.5177,80.49,-0.2293,0.0167,0.246,0.160332,30.154,-385.863776,-385.856158,-385.855214,-385.896008,9
40422,C1OC1C12CC1OC=N2,0.4736,67.93,-0.2499,0.0088,0.2587,0.125125,27.41,-437.851279,-437.844145,-437.843201,-437.883225,9
40423,C1OC1C12CN1CC=C2,1.5109,76.82,-0.2249,0.0065,0.2314,0.148416,29.317,-401.89928,-401.891789,-401.890845,-401.931509,9
40424,C1OC1C12NC1CC=C2,1.5594,76.75,-0.2307,0.0107,0.2414,0.149085,29.274,-401.90469,-401.897258,-401.896314,-401.936654,9
40425,C1OC1C12OC1CC=C2,2.0791,72.9,-0.2493,-0.0024,0.247,0.135968,28.7,-421.787239,-421.779848,-421.778904,-421.819303,9
40426,C1CC1C12CC1CCC2,0.1276,89.07,-0.236,0.0903,0.3264,0.208309,33.441,-351.147493,-351.139253,-351.138309,-351.18042,9
40427,C1CC1C12CC1CCO2,1.2989,82.32,-0.2203,0.0855,0.3058,0.184067,31.994,-387.06811,-387.060089,-387.059145,-387.100726,9
40428,C1CC1C12CC1COC2,1.6206,82.1,-0.2427,0.0876,0.3303,0.184334,31.758,-387.066469,-387.058457,-387.057513,-387.09931,9
40429,C1CC1C12CC1OCC2,1.4048,81.59,-0.2211,0.089,0.3101,0.184046,32.03,-387.06204,-387.053958,-387.053014,-387.095032,9
40430,C1CC1C12CC1OCO2,0.9788,74.91,-0.2232,0.0834,0.3066,0.159757,30.567,-422.98506,-422.977214,-422.976269,-423.017669,9
40431,C1CC1C12CCCC1O2,1.7155,81.8,-0.2487,0.0897,0.3384,0.18415,31.901,-387.08218,-387.074166,-387.073222,-387.114747,9
40432,C1CC1C12COCC1N2,1.1585,78.43,-0.2449,0.0885,0.3334,0.173248,30.689,-403.114979,-403.107187,-403.106243,-403.147425,9
40433,C1CC1C12COCC1O2,2.3381,74.98,-0.2524,0.0839,0.3363,0.159988,30.248,-422.99589,-422.98806,-422.987116,-423.02846,9
40434,C1CN1C12CC1CCC2,1.1051,85.33,-0.2129,0.0854,0.2983,0.196435,32.479,-367.181595,-367.173609,-367.172665,-367.21389,9
40435,C1CN1C12CC1COC2,2.1852,78.33,-0.2232,0.0819,0.3051,0.172341,30.862,-403.100135,-403.092346,-403.091402,-403.132389,9
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40440,C1NC1C12CCCC1O2,1.3664,78.47,-0.247,0.0733,0.3203,0.172842,31.056,-403.120342,-403.112392,-403.111448,-403.153167,9
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40442,C1NC1C12COCC1O2,2.9456,71.67,-0.2465,0.0649,0.3115,0.148726,29.392,-439.033297,-439.025545,-439.024601,-439.066102,9
40443,C1OC1C12CC1CCC2,1.7376,81.99,-0.2527,0.0905,0.3432,0.184367,31.629,-387.073759,-387.065786,-387.064842,-387.106326,9
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40449,C1OC1C12CCCC1O2,0.572,74.74,-0.2578,0.0776,0.3355,0.160065,30.251,-423.001728,-422.993894,-422.99295,-423.034429,9
40450,C1OC1C12CN1CCC2,2.1211,77.9,-0.2322,0.0833,0.3155,0.172628,30.776,-403.110279,-403.102421,-403.101476,-403.142854,9
40451,C1OC1C12COCC1N2,0.4871,71.27,-0.2507,0.079,0.3297,0.1492,29.052,-439.034415,-439.026817,-439.025873,-439.066895,9
40452,C1OC1C12COCC1O2,3.2768,67.94,-0.2587,0.071,0.3297,0.135955,28.494,-458.914111,-458.906515,-458.905571,-458.946643,9
40453,C1CC1C12CC3C(C1)C23,0.3059,85.58,-0.2417,0.0908,0.3325,0.184168,30.983,-349.890503,-349.882988,-349.882044,-349.922664,9
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40455,C1CC1C12CC3C(O1)C23,1.504,78.5,-0.2294,0.0782,0.3075,0.159962,29.561,-385.809234,-385.801994,-385.80105,-385.840974,9
40456,C1CC1C12CC3C1N3C2,1.9731,81.63,-0.2311,0.0801,0.3111,0.172699,29.985,-365.928607,-365.92125,-365.920306,-365.960558,9
40457,C1CN1C12CC3C(C1)C23,0.9628,82.5,-0.2219,0.0879,0.3098,0.172314,30.072,-365.924918,-365.917606,-365.916662,-365.956742,9
40458,C1CN1C12CC3C1N3C2,1.6201,78.61,-0.2191,0.0757,0.2948,0.160743,29.113,-381.962708,-381.955506,-381.954561,-381.994551,9
40459,C1NC1C12CC3C(O1)C23,1.2761,74.78,-0.2274,0.0725,0.2999,0.148772,28.619,-401.846903,-401.839767,-401.838823,-401.878745,9
40460,C1OC1C12CC3C(C1)C23,1.5195,78.44,-0.2499,0.0809,0.3308,0.160324,29.167,-385.813241,-385.806005,-385.805061,-385.845073,9
40461,C1OC1C12CC3C(C1)N23,2.3939,74.56,-0.2468,0.0771,0.3239,0.148894,28.163,-401.864227,-401.857099,-401.856155,-401.896051,9
40462,C1OC1C12CC3C(O1)C23,0.7158,70.92,-0.2353,0.0597,0.295,0.135861,27.863,-421.727279,-421.720206,-421.719262,-421.759242,9
40463,C1OC1C12CC3C1N3C2,1.562,74.48,-0.239,0.0701,0.3091,0.148696,28.227,-401.8507,-401.843573,-401.842629,-401.882551,9
40464,C1CC1C12CC3C1CC23,0.1824,87.13,-0.2542,0.0935,0.3478,0.183856,30.71,-349.866845,-349.859335,-349.858391,-349.89898,9
40465,C1CC1C12CC3C1CN23,1.6589,83.59,-0.2239,0.0883,0.3122,0.172071,30.015,-365.89989,-365.892448,-365.891504,-365.932154,9
40466,C1CC1C12CC3C1OC23,1.8342,79.21,-0.2289,0.0745,0.3033,0.159531,29.508,-385.780065,-385.772712,-385.771768,-385.812151,9
40467,C1CC1C12CN3C1CC23,1.9996,83.13,-0.2269,0.0876,0.3145,0.172102,30.001,-365.898341,-365.890895,-365.889951,-365.930535,9
40468,C1CC1C12NC3C1NC23,1.2473,79.79,-0.2227,0.063,0.2857,0.161089,29.267,-381.936699,-381.929429,-381.928485,-381.968719,9
40469,C1CC1C12NC3C1OC23,1.49,75.69,-0.2359,0.0544,0.2903,0.148032,28.796,-401.813725,-401.806502,-401.805558,-401.845745,9
40470,C1CC1C12OC3C1CC23,1.5907,79.62,-0.2288,0.0796,0.3084,0.159583,29.494,-385.784298,-385.776982,-385.776038,-385.816283,9
40471,C1CC1C12OC3C1NC23,0.9447,76.1,-0.2352,0.0575,0.2927,0.14798,28.826,-401.81625,-401.809033,-401.808089,-401.848196,9
40472,C1CC1C12OC3C1OC23,0.6053,72.15,-0.2428,0.0498,0.2926,0.134874,28.344,-421.692467,-421.685299,-421.684355,-421.724416,9
40473,C1CN1C12CC3C1CC23,1.0989,84.05,-0.2299,0.0892,0.3191,0.172104,29.751,-365.903375,-365.896062,-365.895118,-365.935232,9
40474,C1CN1C12CC3C1OC23,2.9756,76.15,-0.2257,0.0717,0.2974,0.147603,28.599,-401.813191,-401.806019,-401.805075,-401.845098,9
40475,C1CN1C12CN3C1CC23,1.8937,80.21,-0.2296,0.0827,0.3123,0.160323,29.05,-381.93609,-381.928827,-381.927882,-381.968026,9
40476,C1NC1C12NC3C1NC23,0.8623,76.31,-0.2225,0.0634,0.286,0.150025,28.263,-397.976567,-397.969458,-397.968514,-398.008395,9
40477,C1NC1C12NC3C1OC23,1.2514,72.22,-0.2318,0.0557,0.2874,0.136931,27.803,-417.853343,-417.846278,-417.845334,-417.885186,9
40478,N1CC1C12OC3C1CC23,2.3141,75.86,-0.2398,0.0686,0.3084,0.148669,28.388,-401.82421,-401.817083,-401.816139,-401.856012,9
40479,C1NC1C12OC3C1NC23,1.716,72.61,-0.2333,0.0541,0.2874,0.136719,27.874,-417.852464,-417.845356,-417.844412,-417.884508,9
40480,C1NC1C12OC3C1OC23,1.6513,68.66,-0.2392,0.0463,0.2855,0.12358,27.403,-437.7284,-437.721339,-437.720395,-437.760454,9
40481,C1OC1C12CC3C1CC23,1.6146,79.57,-0.2611,0.087,0.3481,0.160167,28.825,-385.787815,-385.780603,-385.779659,-385.819736,9
40482,C1OC1C12CC3C1CN23,1.9896,75.95,-0.2321,0.0826,0.3147,0.148419,28.121,-401.820689,-401.813597,-401.812653,-401.852424,9
40483,C1OC1C12CC3C1OC23,2.1036,72.01,-0.2364,0.0711,0.3075,0.135588,27.741,-421.700475,-421.693355,-421.692411,-421.732492,9
40484,C1OC1C12CN3C1CC23,1.9024,75.56,-0.2304,0.079,0.3094,0.148314,28.16,-401.818785,-401.811626,-401.810682,-401.850774,9
40485,C1OC1C12NC3C1NC23,1.6578,72.47,-0.2298,0.0591,0.2889,0.13724,27.472,-417.85743,-417.850427,-417.849482,-417.889198,9
40486,C1OC1C12NC3C1OC23,0.7167,68.38,-0.2418,0.0502,0.292,0.12414,27.011,-437.733885,-437.726924,-437.72598,-437.765669,9
40487,O1CC1C12OC3C1CC23,2.5298,72.32,-0.2366,0.0694,0.3061,0.135573,27.73,-421.701881,-421.694788,-421.693844,-421.733863,9
40488,O1CC1C12OC3C1NC23,2.4255,68.77,-0.2418,0.0494,0.2912,0.123977,27.058,-437.733517,-437.726532,-437.725588,-437.765414,9
40489,C1OC1C12OC3C1OC23,1.6452,64.82,-0.2495,0.0409,0.2903,0.11083,26.585,-457.609135,-457.602195,-457.60125,-457.641053,9
40490,C1CC1C12CC3CC1C23,0.2965,86.06,-0.231,0.098,0.329,0.184375,30.842,-349.890087,-349.882574,-349.88163,-349.922272,9
40491,C1CC1C12CC3CC1N23,1.6389,82.49,-0.2321,0.0869,0.3189,0.172853,29.942,-365.941676,-365.934233,-365.933289,-365.973959,9
40492,C1CC1C12CC3CN1C23,1.5505,82.57,-0.2303,0.0909,0.3212,0.172834,29.849,-365.93217,-365.924837,-365.923892,-365.964068,9
40493,C1CC1C12CC3OC1C23,1.8958,78.37,-0.2258,0.0826,0.3084,0.160068,29.481,-385.803189,-385.795888,-385.794944,-385.835253,9
40494,C1CC1C12CN3CC1C23,1.8438,82.08,-0.2191,0.088,0.307,0.172788,29.938,-365.917088,-365.909707,-365.908763,-365.949193,9
40495,C1CC1C12OC3CC1C23,1.5374,79.26,-0.2213,0.0809,0.3022,0.160017,29.487,-385.807894,-385.800589,-385.799645,-385.8399,9
40496,C1CN1C12CC3CC1C23,1.0266,82.98,-0.215,0.0955,0.3106,0.172312,30.045,-365.921363,-365.914009,-365.913064,-365.953316,9
40497,C1CN1C12CC3OC1C23,2.0492,75.54,-0.2182,0.0799,0.2981,0.14809,28.619,-401.836287,-401.829148,-401.828204,-401.868113,9
40498,C1CN1C12CN3CC1C23,2.4432,79.17,-0.2117,0.0815,0.2933,0.160689,29.16,-381.94799,-381.940761,-381.939817,-381.979858,9
40499,C1NC1C12CC3CC1N23,1.961,79.14,-0.2362,0.0733,0.3095,0.161725,28.959,-381.982252,-381.974977,-381.974033,-382.014244,9
40500,C1NC1C12CC3CN1C23,0.3396,79.23,-0.2298,0.0764,0.3063,0.161488,28.999,-381.970604,-381.963337,-381.962392,-382.002683,9
40501,C1NC1C12OC3CC1C23,0.9873,75.23,-0.2239,0.0665,0.2904,0.148882,28.491,-401.8465,-401.839328,-401.838383,-401.878471,9
40502,C1OC1C12CC3CC1C23,1.6689,79.27,-0.2431,0.0883,0.3313,0.160389,29.096,-385.813253,-385.805964,-385.80502,-385.845271,9
40503,C1OC1C12CC3CC1N23,2.9408,75.34,-0.2433,0.0746,0.3179,0.148878,28.187,-401.863695,-401.856504,-401.85556,-401.895694,9
40504,C1OC1C12CC3CN1C23,1.5792,75.44,-0.2398,0.0767,0.3165,0.148685,28.215,-401.85228,-401.845119,-401.844175,-401.884236,9
40505,C1OC1C12CC3OC1C23,0.618,71.6,-0.2347,0.0707,0.3054,0.136018,27.758,-421.725222,-421.718131,-421.717187,-421.757186,9
40506,C1OC1C12CN3CC1C23,2.6323,75.43,-0.2274,0.0786,0.306,0.148728,28.226,-401.839173,-401.831999,-401.831055,-401.871162,9
40507,C1OC1C12OC3CC1C23,2.4131,72.06,-0.2336,0.0678,0.3015,0.136094,27.677,-421.727526,-421.720483,-421.719539,-421.759378,9
40508,C1CC1C12CCC1CC2,0.1451,88.89,-0.2442,0.0858,0.33,0.207145,33.606,-351.11761,-351.109153,-351.108209,-351.151197,9
40509,C1CC1C12CCC1CO2,1.5549,82.11,-0.2383,0.0731,0.3114,0.183323,31.97,-387.046785,-387.038603,-387.037658,-387.079919,9
40510,C1CC1C12CCC1OC2,1.8747,81.78,-0.2385,0.0718,0.3103,0.183501,31.831,-387.040116,-387.03199,-387.031046,-387.07315,9
40511,C1CC1C12COC1CO2,1.4685,74.91,-0.2433,0.0587,0.302,0.159627,30.211,-422.966559,-422.95874,-422.957795,-422.999188,9
40512,C1CN1C12CCC1CC2,0.9887,85.92,-0.2207,0.0864,0.3071,0.195401,32.667,-367.152828,-367.1446,-367.143656,-367.185932,9
40513,C1CN1C12CCC1OC2,2.5814,78.64,-0.2314,0.0689,0.3003,0.17152,31.007,-403.074282,-403.066314,-403.06537,-403.107123,9
40514,C1NC1C12CCC1CO2,1.4441,78.65,-0.2372,0.0728,0.31,0.172223,31.008,-403.085477,-403.077448,-403.076504,-403.118466,9
40515,C1NC1C12COC1CN2,2.1784,75.15,-0.2205,0.0606,0.2811,0.160993,30.229,-419.122888,-419.115041,-419.114097,-419.155587,9
40516,C1NC1C12COC1CO2,2.5248,71.57,-0.2421,0.0561,0.2982,0.14845,29.281,-439.004254,-438.996562,-438.995618,-439.036848,9
40517,C1OC1C12CCC1CC2,1.6296,81.9,-0.2579,0.0838,0.3417,0.183232,31.845,-387.042302,-387.034056,-387.033111,-387.075893,9
40518,C1OC1C12CCC1CO2,0.7894,74.85,-0.244,0.0593,0.3034,0.159399,30.239,-422.966693,-422.958753,-422.957808,-422.999665,9
40519,C1OC1C12CCC1OC2,1.7057,74.71,-0.2448,0.0659,0.3108,0.159483,30.13,-422.964244,-422.956337,-422.955393,-422.997125,9
40520,C1OC1C12CNC1CO2,0.8612,71.4,-0.2273,0.0555,0.2828,0.14817,29.542,-439.003498,-438.995728,-438.994783,-439.036213,9
40521,C1OC1C12COC1CN2,2.2563,71.4,-0.2281,0.0513,0.2793,0.148158,29.465,-439.004128,-438.996372,-438.995428,-439.036818,9
40522,C1OC1C12COC1CO2,1.4044,67.81,-0.2495,0.0442,0.2936,0.13557,28.524,-458.884756,-458.877139,-458.876195,-458.917403,9
40523,C1CC1C1=CC2CC1C2,0.3872,89.62,-0.2021,0.0236,0.2257,0.184902,30.874,-349.912041,-349.904535,-349.90359,-349.944157,9
40524,C1CC1C1=CC2CC1O2,1.9972,81.83,-0.215,0.0089,0.2239,0.160685,29.576,-385.827859,-385.820513,-385.819568,-385.859969,9
40525,C1NC1C1=CC2CC1C2,1.3664,86.1,-0.2084,0.0164,0.2248,0.173716,29.887,-365.951692,-365.944309,-365.943365,-365.983841,9
40526,C1NC1C1=CC2CC1O2,3.1185,78.19,-0.2206,0.0019,0.2225,0.149384,28.63,-401.867078,-401.859834,-401.85889,-401.899262,9
40527,C1OC1C1=CC2CC1C2,1.6944,82.36,-0.2193,0.0031,0.2224,0.160974,29.067,-385.833843,-385.826577,-385.825633,-385.865913,9
40528,C1OC1C1=CC2CC1O2,3.2585,74.44,-0.2323,-0.0112,0.2211,0.136624,27.808,-421.748447,-421.741327,-421.740382,-421.780511,9
40529,C1CC1C1=CC2CC2C1,0.334,90.06,-0.2061,0.0272,0.2333,0.184466,31.808,-349.943388,-349.935482,-349.934538,-349.976103,9
40530,C1CC1C1=CC2NC2C1,1.325,86.64,-0.2125,0.0199,0.2324,0.173064,30.998,-365.982322,-365.974562,-365.973618,-366.014935,9
40531,C1CC1C1=CC2OC2C1,2.1713,82.36,-0.2226,0.0064,0.229,0.160263,30.28,-385.866454,-385.858785,-385.857841,-385.899025,9
40532,C1CC1C1=NC2CC2O1,0.8746,77.32,-0.2309,0.0203,0.2511,0.149221,29.015,-401.936944,-401.929502,-401.928558,-401.969507,9
40533,C1CN1C1=NC2CC2O1,1.5651,73.9,-0.226,0.0326,0.2586,0.137588,27.979,-417.97316,-417.965905,-417.964961,-418.005335,9
40534,C1NC1C1=CC2CC2C1,1.3306,86.56,-0.2114,0.0211,0.2325,0.173331,30.807,-365.983533,-365.975786,-365.974842,-366.016101,9
40535,C1NC1C1=CC2NC2C1,1.954,83.04,-0.2177,0.0142,0.2318,0.161884,30.009,-382.021979,-382.014371,-382.013426,-382.054464,9
40536,C1NC1C1=CC2OC2C1,2.9938,78.73,-0.2284,0.001,0.2294,0.149067,29.287,-401.906062,-401.898544,-401.8976,-401.938514,9
40537,C1NC1C1=NC2CC2O1,1.9788,73.75,-0.2365,0.009,0.2455,0.137771,28.145,-417.970464,-417.963089,-417.962145,-418.003501,9
40538,C1OC1C1=CC2CC2C1,1.7584,82.73,-0.2224,0.0079,0.2302,0.160465,30.046,-385.865745,-385.858068,-385.857124,-385.89838,9
40539,C1OC1C1=CC2NC2C1,3.0132,79.14,-0.2283,0.0013,0.2296,0.149024,29.239,-401.903734,-401.896209,-401.895264,-401.936225,9
40540,C1OC1C1=CC2OC2C1,3.1413,74.85,-0.2396,-0.0117,0.2279,0.13621,28.511,-421.787318,-421.779884,-421.778939,-421.819776,9
40541,C1OC1C1=NC2CC2N1,1.774,73.74,-0.2143,0.0074,0.2217,0.137703,28.566,-417.976543,-417.969221,-417.968277,-418.008551,9
40542,C1OC1C1=NC2CC2O1,2.5628,69.89,-0.2428,-0.003,0.2397,0.124978,27.34,-437.850653,-437.843409,-437.842465,-437.883364,9
40543,C1CC1C1=CCC2CC12,0.3062,89.71,-0.2081,0.0293,0.2374,0.184497,31.772,-349.944139,-349.936244,-349.9353,-349.976723,9
40544,C1CC1C1=CCC2NC12,1.425,85.17,-0.2211,0.0204,0.2415,0.173,30.94,-365.980961,-365.973145,-365.972201,-366.013787,9
40545,C1CC1C1=CCC2OC12,1.7606,82.42,-0.2224,0.0098,0.2322,0.160226,30.26,-385.866137,-385.858454,-385.85751,-385.898619,9
40546,C1CN1C1=NCC2NC12,2.2459,78.52,-0.2317,0.0137,0.2454,0.150179,28.825,-398.081002,-398.073571,-398.072626,-398.113192,9
40547,C1CN1C1=NCC2OC12,1.0463,74.88,-0.2378,0.0003,0.2381,0.137329,28.086,-417.963238,-417.955896,-417.954952,-417.995401,9
40548,C1NC1C1=CCC2CC12,1.3309,86.21,-0.2124,0.0228,0.2352,0.173298,30.789,-365.982999,-365.97525,-365.974306,-366.01554,9
40549,C1NC1C1=CCC2NC12,1.8231,82.8,-0.2187,0.0171,0.2358,0.161864,29.989,-382.021474,-382.01386,-382.012916,-382.053911,9
40550,C1NC1C1=CCC2OC12,2.9768,78.79,-0.2279,0.0046,0.2325,0.14904,29.264,-401.905018,-401.897494,-401.89655,-401.937407,9
40551,C1OC1C1=CCC2CC12,1.7534,82.45,-0.2235,0.01,0.2335,0.160485,30.004,-385.865326,-385.857678,-385.856733,-385.897824,9
40552,C1OC1C1=CCC2NC12,2.7717,79.07,-0.2289,0.0049,0.2338,0.149022,29.209,-401.903448,-401.895927,-401.894983,-401.935869,9
40553,C1OC1C1=CCC2OC12,3.4179,75.09,-0.2397,-0.0075,0.2322,0.13618,28.486,-421.786737,-421.779301,-421.778356,-421.819132,9
40554,C1OC1C1=NCC2CN12,3.17,73.68,-0.2436,-0.0129,0.2307,0.137301,28.014,-417.960521,-417.953077,-417.952133,-417.993377,9
40555,C1CCC(=CC1)C2CC2,0.2149,92.5,-0.2223,0.032,0.2542,0.208198,33.881,-351.168181,-351.159595,-351.158651,-351.201654,9
40556,C1COCC(=C1)C2CC2,1.2855,85.39,-0.2308,0.0239,0.2547,0.18418,32.329,-387.083817,-387.075463,-387.074519,-387.117151,9
40557,C1CC1C2=CCOCC2,1.394,85.6,-0.2295,0.0243,0.2539,0.184182,32.284,-387.083945,-387.075599,-387.074655,-387.117327,9
40558,C1CN=C(OC1)C2CC2,1.6139,81.77,-0.2355,0.0293,0.2648,0.17314,31.23,-403.159712,-403.151496,-403.150552,-403.193275,9
40559,C1CN=C(OC1)N2CC2,1.8667,78.79,-0.2291,0.0414,0.2705,0.161534,30.18,-419.197845,-419.189833,-419.188889,-419.230859,9
40560,C1COCC(=N1)N2CC2,0.7289,79.24,-0.2286,0.0146,0.2431,0.161134,30.329,-419.181263,-419.173267,-419.172323,-419.214114,9
40561,C1NC1C1=CCCCC1,1.1936,90.12,-0.218,0.0283,0.2464,0.19714,32.926,-367.209314,-367.200919,-367.199975,-367.242565,9
40562,C1NC1C1=CCCOC1,2.3925,83.15,-0.226,0.0205,0.2465,0.173147,31.356,-403.124551,-403.116399,-403.115455,-403.157625,9
40563,C1NC1C1=CCOCC1,2.4415,83.08,-0.226,0.0204,0.2464,0.173023,31.363,-403.124937,-403.116775,-403.115831,-403.158041,9
40564,C1NC1C1=NCCCO1,2.0918,77.96,-0.2386,0.0207,0.2593,0.161801,30.351,-419.194101,-419.18599,-419.185046,-419.227661,9
40565,C1OC1C1=CCCCC1,1.7495,86.29,-0.2303,0.016,0.2462,0.18434,32.14,-387.091785,-387.083475,-387.082531,-387.125069,9
40566,C1OC1C1=CCCOC1,1.8262,79.34,-0.2385,0.0078,0.2463,0.160352,30.572,-423.006337,-422.998273,-422.997329,-423.03943,9
40567,C1OC1C1=CCOCC1,2.195,79.29,-0.2383,0.0077,0.246,0.160236,30.565,-423.006903,-422.998837,-422.997893,-423.039999,9
40568,C1OC1C1=NCCCO1,3.0077,74.1,-0.2437,0.007,0.2506,0.149005,29.556,-439.074732,-439.066717,-439.065773,-439.108378,9
40569,C1CC1C1C2C3C1CN23,1.8054,82.2,-0.2314,0.0882,0.3196,0.172776,29.613,-365.924852,-365.917527,-365.916583,-365.956853,9
40570,C1CC1C1C2C3CC1C23,0.2089,85.85,-0.2424,0.098,0.3404,0.184549,30.502,-349.887017,-349.879571,-349.878627,-349.919215,9
40571,C1CC1C1C2C3CC1N23,1.8543,81.8,-0.2392,0.0853,0.3245,0.173245,29.475,-365.936981,-365.929642,-365.928697,-365.969159,9
40572,C1CC1C1C2C3OC1C23,1.5907,78.3,-0.2285,0.0817,0.3102,0.160221,29.114,-385.802112,-385.794884,-385.79394,-385.834151,9
40573,C1CC1C1C2CC3C2N13,1.6071,82.25,-0.2318,0.0875,0.3193,0.172895,29.604,-365.927005,-365.919682,-365.918737,-365.959146,9
40574,C1CN1C1C2C3C1CN23,2.0404,79.28,-0.2339,0.0866,0.3204,0.160809,28.632,-381.958858,-381.951702,-381.950757,-381.990661,9
40575,C1CN1C1C2C3CC1C23,1.2358,81.61,-0.222,0.0968,0.3188,0.172917,29.461,-365.922412,-365.915201,-365.914257,-365.954143,9
40576,C1CN1C1C2C3CC1N23,1.8237,77.65,-0.2337,0.0767,0.3103,0.161497,28.482,-381.971202,-381.964071,-381.963127,-382.002989,9
40577,C1CN1C1C2C3OC1C23,1.3933,74.59,-0.2156,0.0736,0.2893,0.148591,28.101,-401.835078,-401.828073,-401.827129,-401.866843,9
40578,C1OC1C1C2C3C1CN23,2.3637,74.08,-0.2372,0.0868,0.324,0.148855,27.756,-401.8455,-401.838479,-401.837535,-401.877244,9
40579,C1OC1C1C2C3CC1C23,1.9248,78.59,-0.2481,0.0841,0.3322,0.160631,28.746,-385.808844,-385.801642,-385.800698,-385.841003,9
40580,C1OC1C1C2C3CC1N23,2.0337,74.61,-0.246,0.0735,0.3195,0.149265,27.734,-401.858033,-401.850933,-401.849989,-401.890188,9
40581,C1OC1C1C2C3CN1C23,1.4964,74.27,-0.2265,0.0793,0.3058,0.149075,27.831,-401.834832,-401.82786,-401.826915,-401.86647,9
40582,C1OC1C1C2C3OC1C23,2.8583,70.93,-0.2383,0.0665,0.3048,0.136277,27.363,-421.723789,-421.716812,-421.715868,-421.755717,9
40583,C1OC1C1C2CC3C2N13,1.7221,74.05,-0.2392,0.0855,0.3246,0.14907,27.72,-401.848467,-401.841491,-401.840546,-401.880093,9
40584,C1CC1C1C2C3CC2C13,0.0801,87.79,-0.2604,0.098,0.3583,0.183997,30.283,-349.862474,-349.855031,-349.854087,-349.894653,9
40585,C1CC1C1C2C3CC2N13,1.5792,84.38,-0.224,0.0928,0.3169,0.172252,29.578,-365.895698,-365.888345,-365.887401,-365.927856,9
40586,C1CC1C1C2C3CN2C13,1.7748,84.07,-0.2284,0.0853,0.3137,0.172261,29.53,-365.893506,-365.886155,-365.885211,-365.925645,9
40587,C1CC1C1C2C3OC2C13,1.9922,79.23,-0.2284,0.0798,0.3082,0.159568,29.139,-385.774209,-385.766941,-385.765997,-385.806325,9
40588,C1CC1N1C2C3NC2C13,1.3509,80.58,-0.2175,0.0704,0.2879,0.160281,29.06,-381.925392,-381.918213,-381.917269,-381.957251,9
40589,C1CC1N1C2C3OC2C13,1.4168,76.27,-0.2272,0.0637,0.2909,0.147119,28.627,-401.802267,-401.795141,-401.794196,-401.83411,9
40590,C1CN1C1C2C3CC2C13,1.0766,83.47,-0.222,0.0944,0.3165,0.172385,29.247,-365.895082,-365.887873,-365.886929,-365.926844,9
40591,C1CN1C1C2C3CN2C13,1.9938,79.76,-0.2301,0.0748,0.3049,0.160579,28.531,-381.924644,-381.917509,-381.916565,-381.956408,9
40592,C1CN1C1C2C3OC2C13,1.8299,75.02,-0.2231,0.0811,0.3043,0.147898,28.121,-401.806505,-401.799465,-401.798521,-401.838211,9
40593,C1NC1C1C2C3CC2N13,2.1872,79.86,-0.2228,0.074,0.2969,0.161208,28.511,-381.934734,-381.927619,-381.926674,-381.96652,9
40594,C1OC1C1C2C3CC2C13,1.8241,80.43,-0.2587,0.0918,0.3505,0.160116,28.515,-385.784494,-385.777308,-385.776364,-385.816555,9
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40598,C1C2C1C1C2C1N1CC1,1.2922,82.59,-0.2052,0.0814,0.2866,0.171516,31.021,-365.892409,-365.884784,-365.88384,-365.924505,9
40599,C1CC1C1C2C3CC3C12,0.2611,85.11,-0.2027,0.0752,0.2779,0.183545,31.777,-349.854862,-349.847068,-349.846124,-349.88744,9
40600,C1CC1C1C2C3CC3N12,1.5513,81.8,-0.2113,0.0627,0.274,0.171691,30.955,-365.892818,-365.885124,-365.884179,-365.925382,9
40601,C1CC1C1C2C3CN3C12,1.6574,82.2,-0.2179,0.0639,0.2818,0.1719,30.808,-365.893942,-365.88627,-365.885326,-365.926573,9
40602,C1CC1C1C2C3NC3C12,1.8954,83.24,-0.2042,0.0729,0.2772,0.171877,31.078,-365.896609,-365.888933,-365.887989,-365.929145,9
40603,C1CC1C1C2C3OC3C12,1.7857,79.03,-0.228,0.058,0.2861,0.159198,30.286,-385.783328,-385.775754,-385.77481,-385.81585,9
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40605,C1CC1N1C2C3NC3C12,2.2715,80.37,-0.2009,0.0633,0.2642,0.159459,30.463,-381.931793,-381.924209,-381.923265,-381.964416,9
40606,C1CC1N1C2C3OC3C12,1.6009,76.22,-0.2164,0.048,0.2644,0.146802,29.624,-401.817445,-401.809974,-401.80903,-401.85008,9
40607,C1CN1C1C2C3CN3C12,2.4579,80.33,-0.2166,0.0666,0.2832,0.160033,29.755,-381.93182,-381.924358,-381.923413,-381.964034,9
40608,C1CN1C1C2C3NC3C12,2.2496,79.14,-0.2054,0.0682,0.2737,0.15988,30.104,-381.926202,-381.918738,-381.917794,-381.95816,9
40609,C1CN1C1C2C3OC3C12,2.3201,75.09,-0.2173,0.0536,0.2708,0.147217,29.294,-401.813143,-401.805789,-401.804845,-401.845054,9
40610,C1NC1C1C2C3CC3N12,2.7126,78.66,-0.2136,0.054,0.2676,0.16057,29.938,-381.930419,-381.922889,-381.921945,-381.962835,9
40611,C1OC1C1C2C3CC3C12,1.7013,78.26,-0.2081,0.0712,0.2793,0.15952,30.028,-385.776927,-385.769364,-385.76842,-385.809393,9
40612,C1OC1C1C2C3CC3N12,2.0047,74.9,-0.2188,0.0566,0.2754,0.147703,29.167,-401.812973,-401.805529,-401.804585,-401.845382,9
40613,C1OC1C1C2C3CN3C12,2.859,75.19,-0.2235,0.057,0.2804,0.147964,29.046,-401.815561,-401.808155,-401.807211,-401.847912,9
40614,C1OC1C1C2C3NC3C12,3.6481,74.61,-0.2149,0.0628,0.2777,0.147872,29.265,-401.821152,-401.813769,-401.812825,-401.853518,9
40615,C1OC1C1C2C3OC3C12,2.9639,70.54,-0.2365,0.047,0.2835,0.135183,28.453,-421.706987,-421.699699,-421.698755,-421.739446,9
40616,C1CC1C1C2CC1C=C2,0.3201,87.48,-0.2209,0.0194,0.2403,0.184654,30.984,-349.903101,-349.895587,-349.894642,-349.935279,9
40617,C1CC1C1C2OC1C=C2,1.7206,79.88,-0.2343,0.0021,0.2364,0.160371,29.643,-385.822161,-385.814837,-385.813893,-385.854147,9
40618,C1CN1C1C2CC1C=C2,1.0393,84.17,-0.2189,0.0186,0.2375,0.172886,30.047,-365.935751,-365.928455,-365.927511,-365.967413,9
40619,C1CN1C1C2OC1C=C2,1.5912,76.81,-0.2273,0.0012,0.2285,0.148601,28.706,-401.855172,-401.848076,-401.847132,-401.8867,9
40620,C1OC1C1C2CC1C=C2,1.5794,79.23,-0.2255,0.0147,0.2403,0.160787,29.1,-385.824192,-385.816972,-385.816028,-385.856171,9
40621,C1OC1C1C2OC1C=C2,2.1303,72.37,-0.243,-0.0069,0.2362,0.136407,27.901,-421.743433,-421.736348,-421.735404,-421.775351,9
40622,C1CC1C1C2CC1CC2,0.1075,89.49,-0.2545,0.0953,0.3498,0.20891,32.171,-351.132863,-351.125022,-351.124078,-351.165446,9
40623,C1CC1C1C2CC1OC2,1.733,82.37,-0.2292,0.088,0.3171,0.184864,30.673,-387.048551,-387.040981,-387.040037,-387.080918,9
40624,C1CC1C1C2CCC1O2,1.8434,81.61,-0.2405,0.0859,0.3265,0.184979,30.721,-387.055637,-387.048028,-387.047084,-387.08806,9
40625,C1CN1C1C2CC1CC2,0.9634,86.64,-0.2309,0.0946,0.3255,0.197055,31.134,-367.169827,-367.162194,-367.16125,-367.202018,9
40626,C1CN1C1C2CC1OC2,1.7378,79.48,-0.2309,0.0886,0.3196,0.172911,29.691,-403.085063,-403.077679,-403.076735,-403.117081,9
40627,C1CN1C1C2CCC1O2,1.9752,78.8,-0.239,0.0856,0.3246,0.17305,29.725,-403.092944,-403.085493,-403.084548,-403.125162,9
40628,C1OC1C1C2CC1CC2,1.8107,82.33,-0.2595,0.0914,0.3509,0.185236,30.303,-387.055261,-387.047726,-387.046782,-387.087606,9
40629,C1OC1C1C2CC1OC2,1.756,74.58,-0.2371,0.0872,0.3244,0.160848,28.858,-422.970215,-422.962909,-422.961965,-423.00246,9
40630,C1OC1C1C2CCC1O2,2.0473,74.45,-0.2478,0.0786,0.3264,0.160975,28.993,-422.976186,-422.968812,-422.967868,-423.008577,9
40631,C1CC1C1C2CC=CC12,0.1538,87.54,-0.2198,0.0234,0.2431,0.184506,31.5,-349.936205,-349.928363,-349.927419,-349.968887,9
40632,C1CC1C1C2OC=NC12,1.3922,74.04,-0.2411,0.0156,0.2567,0.149472,28.564,-401.922049,-401.914689,-401.913745,-401.954568,9
40633,C1CN1C1C2CC=CC12,1.0961,84.56,-0.2171,0.0304,0.2475,0.172496,30.497,-365.970089,-365.962404,-365.96146,-366.002536,9
40634,C1CN1C1C2OC=NC12,2.3482,72.53,-0.2349,0.0225,0.2575,0.137536,27.576,-417.955587,-417.948415,-417.94747,-417.987699,9
40635,C1NC1C1C2C=CCN12,2.8826,80.56,-0.2136,0.0097,0.2232,0.161425,29.703,-382.012243,-382.00466,-382.003715,-382.044935,9
40636,C1NC1C1C2OC=NC12,0.5434,70.47,-0.2391,0.0126,0.2516,0.138305,27.584,-417.962529,-417.9553,-417.954356,-417.995162,9
40637,C1OC1C1C2C=CCN12,2.5604,77.03,-0.2203,0.0053,0.2257,0.148675,28.907,-401.894104,-401.886641,-401.885696,-401.926655,9
40638,C1OC1C1C2CC=CC12,2.024,80.29,-0.2302,0.0158,0.2459,0.160665,29.722,-385.858819,-385.85125,-385.850306,-385.89129,9
40639,C1OC1C1C2OC=NC12,1.2581,66.49,-0.2514,0.0065,0.2579,0.125538,26.8,-437.843836,-437.836742,-437.835798,-437.876081,9
40640,C1CC1C1C2CCCC12,0.2344,89.38,-0.2399,0.0829,0.3228,0.208458,33.087,-351.142042,-351.133631,-351.132687,-351.17568,9
40641,C1CC1C1C2CCOC12,1.3979,82.49,-0.229,0.0847,0.3137,0.184398,31.421,-387.059648,-387.051584,-387.05064,-387.092923,9
40642,C1CC1C1C2COCC12,1.4256,82.53,-0.2435,0.0824,0.3259,0.184738,31.278,-387.064842,-387.056875,-387.055931,-387.097666,9
40643,C1CC1C1C2OCOC12,0.9035,73.85,-0.225,0.0845,0.3095,0.160118,29.938,-422.976884,-422.968922,-422.967978,-423.010456,9
40644,C1CC1N1C2COCC12,0.8503,79.65,-0.2242,0.0957,0.3199,0.172545,30.497,-403.101175,-403.093377,-403.092433,-403.13378,9
40645,C1CN1C1C2CCCC12,1.0188,86.61,-0.2293,0.083,0.3123,0.196723,31.95,-367.179795,-367.171697,-367.170753,-367.212693,9
40646,C1CN1C1C2CCOC12,1.8881,79.51,-0.2167,0.0806,0.2973,0.172605,30.401,-403.094629,-403.086747,-403.085802,-403.127477,9
40647,C1CN1C1C2COCC12,2.4651,79.82,-0.2245,0.0778,0.3024,0.172363,30.378,-403.096794,-403.088817,-403.087872,-403.129827,9
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40650,C1OC1C1C2CCCC12,2.0056,82.23,-0.2527,0.0774,0.33,0.184564,31.326,-387.064914,-387.056764,-387.05582,-387.098524,9
40651,C1OC1C1C2CCCN12,2.7393,78.8,-0.2256,0.077,0.3027,0.172727,30.493,-403.101138,-403.093125,-403.092181,-403.134618,9
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40665,C1OC1C1C=CC2OC12,2.6604,72.62,-0.2524,-0.0085,0.2439,0.136396,28.27,-421.781055,-421.773703,-421.772759,-421.813353,9
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40669,C1CC1C1NC11COC1,1.9427,79.22,-0.2408,0.0615,0.3023,0.171403,31.834,-403.080082,-403.071644,-403.0707,-403.113796,9
40670,C1CC1C1OC11CCC1,1.7062,82.93,-0.2552,0.0772,0.3324,0.182429,32.958,-387.049938,-387.041372,-387.040428,-387.083583,9
40671,C1CC1C1OC11COC1,1.9547,75.44,-0.2511,0.0722,0.3233,0.158659,31.13,-422.964819,-422.956505,-422.95556,-422.998279,9
40672,C1CC1N2CC23COC3,1.858,79.4,-0.2252,0.0724,0.2976,0.170533,32.06,-403.068084,-403.059632,-403.058688,-403.101775,9
40673,C1CN1C1CC11CCC1,0.929,87.28,-0.2147,0.094,0.3087,0.194433,33.712,-367.147681,-367.138906,-367.137962,-367.181856,9
40674,C1CN1C1CC11CCO1,1.1247,80.98,-0.218,0.0724,0.2904,0.170385,32.137,-403.073221,-403.064684,-403.06374,-403.107114,9
40675,C1CN1C1CC11COC1,2.5748,79.61,-0.2253,0.0712,0.2965,0.170782,31.841,-403.06453,-403.056067,-403.055123,-403.098256,9
40676,C1NC1C1NC11CCC1,0.186,84.06,-0.2325,0.0764,0.309,0.183874,32.867,-383.203151,-383.194554,-383.193609,-383.237116,9
40677,C1NC1C1NC11COC1,1.8283,76.62,-0.2398,0.0606,0.3004,0.15994,31.105,-419.118731,-419.110329,-419.109385,-419.152703,9
40678,C1NC1C1OC11CCC1,1.6913,80.39,-0.2495,0.0701,0.3196,0.171071,32.185,-403.08891,-403.080402,-403.079458,-403.122818,9
40679,C1NC1C1OC11COC1,2.1878,73.0,-0.2516,0.0644,0.316,0.147206,30.398,-439.003296,-438.995006,-438.994062,-439.037117,9
40680,C1OC1C1CC11CCC1,1.7149,84.08,-0.2519,0.0808,0.3328,0.182332,32.923,-387.040457,-387.031742,-387.030798,-387.074712,9
40681,C1OC1C1CC11CCO1,1.9876,76.8,-0.2262,0.0714,0.2976,0.158364,31.356,-422.96164,-422.953162,-422.952218,-422.9958,9
40682,C1OC1C1CC11COC1,3.0943,76.53,-0.2437,0.0666,0.3103,0.158645,31.061,-422.95682,-422.948398,-422.947454,-422.990765,9
40683,C1OC1C1NC11CCC1,1.6147,80.43,-0.2437,0.0724,0.3161,0.17108,32.081,-403.085069,-403.076575,-403.075631,-403.118995,9
40684,C1OC1C1NC11COC1,2.6616,73.01,-0.2478,0.0549,0.3027,0.147172,30.304,-439.000071,-438.991785,-438.990841,-439.03395,9
40685,C1OC1C1OC11CCC1,0.4175,76.77,-0.262,0.0604,0.3225,0.1583,31.379,-422.969984,-422.961594,-422.96065,-423.003803,9
40686,C1OC1C1OC11COC1,1.6695,69.4,-0.2574,0.0555,0.3129,0.134355,29.619,-458.883825,-458.875628,-458.874684,-458.917651,9
40687,C1C(C1N1CC1)N1CC1,0.657,85.9,-0.2282,0.083,0.3111,0.182223,33.318,-383.183212,-383.174419,-383.173475,-383.217431,9
40688,C1CC1C1CC1C1CC1,0.0497,91.3,-0.2363,0.0816,0.3179,0.206101,35.255,-351.11217,-351.10301,-351.102066,-351.147044,9
40689,C1CC1C1CC1C1CO1,1.6185,83.52,-0.2438,0.0854,0.3292,0.182439,33.289,-387.037159,-387.028375,-387.027431,-387.071353,9
40690,C1CC1C1CC1N1CC1,1.0884,88.6,-0.2296,0.0837,0.3132,0.194302,34.182,-367.147974,-367.139051,-367.138107,-367.182364,9
40691,C1CC1C1CN1C1CC1,1.3154,87.36,-0.2224,0.0945,0.3169,0.194337,34.225,-367.146957,-367.138066,-367.137122,-367.181277,9
40692,C1CC1C1NC1C1CN1,2.6705,82.35,-0.2311,0.0669,0.2979,0.184384,32.852,-383.197687,-383.189014,-383.18807,-383.231907,9
40693,C1CC1C1NC1C1CO1,2.5432,79.66,-0.2452,0.0716,0.3167,0.171265,32.369,-403.078879,-403.07025,-403.069306,-403.113068,9
40694,C1CC1C1OC1C1CC1,1.765,83.43,-0.2512,0.0903,0.3415,0.182371,33.391,-387.041106,-387.032303,-387.031359,-387.075412,9
40695,C1CC1C1OC1C1CN1,1.7427,79.88,-0.2426,0.0876,0.3302,0.171637,32.197,-403.082673,-403.074146,-403.073202,-403.116465,9
40696,C1CC1C1OC1C1CO1,1.9269,75.53,-0.259,0.0768,0.3358,0.158283,31.535,-422.959346,-422.95079,-422.949846,-422.993595,9
40697,C1CC1N1CC1C1CN1,1.0433,82.5,-0.2161,0.0681,0.2842,0.183237,33.204,-383.181284,-383.172559,-383.171615,-383.215732,9
40698,C1CC1N1CC1C1CO1,1.4897,79.19,-0.2136,0.0886,0.3023,0.170406,32.443,-403.065699,-403.057101,-403.056157,-403.099676,9
40699,C1NC1C1NC1C1CN1,1.5682,79.91,-0.2331,0.067,0.3001,0.173258,31.97,-399.239874,-399.231379,-399.230435,-399.273817,9
40700,C1NC1C1NC1C1CO1,1.6319,76.68,-0.2375,0.0704,0.3079,0.160203,31.347,-419.118667,-419.110233,-419.109288,-419.152573,9
40701,C1NC1C1OC1C1CN1,0.5192,76.23,-0.2451,0.0729,0.318,0.16049,31.232,-419.121982,-419.113595,-419.112651,-419.155748,9
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40715,C1CC12CC(C2)N3CC3,1.0224,87.39,-0.2222,0.0882,0.3105,0.19454,33.715,-367.150836,-367.142252,-367.141308,-367.184423,9
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40721,C1CN1C1CC2CC1O2,2.5464,79.1,-0.2325,0.0874,0.3199,0.172777,29.691,-403.088335,-403.08092,-403.079975,-403.120484,9
40722,C1NC1C1OC2CC1C2,1.6451,78.92,-0.2372,0.078,0.3152,0.173616,29.697,-403.094325,-403.086934,-403.08599,-403.126563,9
40723,C1OC1C1CC2CC1C2,1.7915,82.18,-0.2601,0.0896,0.3498,0.18515,30.207,-387.057162,-387.049657,-387.048713,-387.089516,9
40724,C1OC1C1CC2CC1O2,2.5828,74.72,-0.2493,0.0837,0.3331,0.160846,28.956,-422.978942,-422.971582,-422.970637,-423.011212,9
40725,C1OC1C1OC2CC1C2,1.3662,75.21,-0.2437,0.0804,0.324,0.160765,28.922,-422.97569,-422.968386,-422.967442,-423.007957,9
40726,C1CC1C1CC2CC2C1,0.1883,88.47,-0.2606,0.0823,0.3429,0.208207,33.235,-351.142822,-351.134538,-351.133593,-351.175916,9
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40728,C1CC1C1CC2OC2C1,1.7504,81.32,-0.2543,0.0902,0.3446,0.184287,31.468,-387.0739,-387.065995,-387.065051,-387.106488,9
40729,C1CC1C1OC2CC2O1,0.9129,74.64,-0.2445,0.0906,0.3351,0.159824,30.107,-422.98744,-422.979735,-422.978791,-423.020078,9
40730,C1C2CC(CC12)N1CC1,0.8394,86.01,-0.2306,0.083,0.3135,0.196552,32.115,-367.181516,-367.173527,-367.172583,-367.214132,9
40731,C1CN1C1CC2OC2C1,2.8097,78.89,-0.2343,0.0746,0.3089,0.172134,30.59,-403.104476,-403.096594,-403.09565,-403.13771,9
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40734,C1OC1C1CC2CC2C1,1.8183,81.34,-0.2614,0.079,0.3404,0.18432,31.464,-387.065954,-387.057908,-387.056964,-387.099006,9
40735,C1OC1C1CC2CC2O1,1.4679,73.96,-0.2315,0.0862,0.3177,0.16043,29.703,-422.987752,-422.980129,-422.979185,-423.020149,9
40736,C1OC1C1CC2OC2C1,2.6407,74.14,-0.259,0.0878,0.3468,0.160388,29.717,-422.997079,-422.989407,-422.988462,-423.029624,9
40737,C1OC1C1OC2CC2O1,2.3355,67.26,-0.2498,0.0853,0.3352,0.135658,28.438,-458.90487,-458.897338,-458.896394,-458.937674,9
40738,C1CC1C1CC2CCC12,0.0837,89.55,-0.2576,0.0799,0.3375,0.207497,33.143,-351.114647,-351.106274,-351.105329,-351.148263,9
40739,C1CC1C1CC2COC12,1.6078,82.51,-0.2378,0.0724,0.3101,0.1838,31.338,-387.039145,-387.031086,-387.030141,-387.072344,9
40740,C1CC1C1CC2OCC12,1.7615,82.12,-0.2376,0.0749,0.3125,0.183768,31.379,-387.037308,-387.029236,-387.028292,-387.070734,9
40741,C1CC1C1OC2CCC12,1.5974,81.27,-0.2375,0.0779,0.3153,0.183762,31.421,-387.041942,-387.033957,-387.033013,-387.074802,9
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40743,C1CC1N1CC2OCC12,2.0116,80.16,-0.2148,0.0747,0.2894,0.171474,30.739,-403.07481,-403.066853,-403.065908,-403.107826,9
40744,C1CN1C1CC2CCC12,0.982,85.28,-0.2217,0.0798,0.3016,0.195963,32.098,-367.147098,-367.139005,-367.138061,-367.180125,9
40745,C1CN1C1CC2COC12,2.3155,78.34,-0.2229,0.0723,0.2952,0.172057,30.358,-403.070172,-403.062376,-403.061431,-403.102826,9
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40747,C1NC1C1NC2COC12,1.7106,75.6,-0.2272,0.0694,0.2966,0.161233,29.851,-419.119841,-419.112069,-419.111125,-419.152741,9
40748,C1NC1C1OC2CCC12,1.5903,78.96,-0.2388,0.0651,0.3038,0.172561,30.54,-403.081582,-403.073644,-403.0727,-403.114864,9
40749,C1NC1C1OC2COC12,0.7573,71.98,-0.2437,0.0551,0.2988,0.148752,28.788,-439.003427,-438.995817,-438.994873,-439.036244,9
40750,C1OC1C1CC2CCC12,1.7475,82.35,-0.2559,0.0775,0.3334,0.183593,31.394,-387.036749,-387.02862,-387.027676,-387.070278,9
40751,C1OC1C1CC2COC12,3.1666,75.19,-0.2456,0.066,0.3117,0.159922,29.572,-422.960922,-422.953125,-422.95218,-422.99398,9
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40754,C1OC1C1OC2CCC12,1.0291,75.26,-0.2452,0.0578,0.303,0.15974,29.753,-422.962417,-422.954566,-422.953622,-422.995777,9
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40789,C1OC1C1CCC2OC12,2.6027,74.64,-0.2597,0.0872,0.3469,0.160321,29.795,-422.997106,-422.989335,-422.988391,-423.029932,9
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40809,C1CC1C1OCCC=C1,1.1754,84.43,-0.2427,0.0232,0.266,0.184217,32.135,-387.082636,-387.074446,-387.073502,-387.115637,9
40810,C1CN1C1CCCC=C1,1.0267,89.1,-0.2276,0.0268,0.2544,0.196303,32.774,-367.198357,-367.190051,-367.189107,-367.231377,9
40811,C1CN1C1COCC=C1,1.0882,82.05,-0.2348,0.019,0.2537,0.172235,31.261,-403.112935,-403.10484,-403.103896,-403.145856,9
40812,C1NC1C1CCOC=N1,2.6945,76.88,-0.2405,0.0257,0.2662,0.161918,30.168,-419.189278,-419.181294,-419.18035,-419.222393,9
40813,C1NC1C1OCCC=C1,1.0037,82.06,-0.2393,0.0225,0.2619,0.172871,31.323,-403.123195,-403.115044,-403.1141,-403.156391,9
40814,C1OC1C1CCCC=C1,2.0132,84.8,-0.2401,0.0237,0.2638,0.184277,32.016,-387.086632,-387.078348,-387.077404,-387.119911,9
40815,C1OC1C1CCOC=N1,2.4843,72.77,-0.248,0.0196,0.2675,0.149394,29.168,-439.071991,-439.064208,-439.063264,-439.104887,9
40816,C1OC1C1COCC=C1,1.4834,77.02,-0.2477,0.0177,0.2655,0.160307,30.384,-422.99862,-422.990607,-422.989663,-423.031881,9
40817,C1OC1C1OCCC=C1,1.604,78.17,-0.2477,0.0165,0.2643,0.16003,30.558,-423.004156,-422.99609,-422.995146,-423.037367,9
40818,C1CCC(CC1)C2CC2,0.0941,92.71,-0.2655,0.0905,0.3559,0.231813,35.339,-352.373304,-352.364482,-352.363538,-352.406811,9
40819,C1CC1C1CCCCO1,1.1116,86.27,-0.2406,0.0914,0.332,0.207875,33.752,-388.29363,-388.28507,-388.284125,-388.327039,9
40820,C1CC1C1CCCOC1,1.3528,85.8,-0.239,0.0921,0.3311,0.208077,33.681,-388.290191,-388.281637,-388.280693,-388.323557,9
40821,C1CC1C2CCOCC2,1.2996,85.77,-0.2435,0.0897,0.3332,0.208063,33.65,-388.290365,-388.281837,-388.280892,-388.323677,9
40822,C1CC1C1CCOCO1,1.8034,78.84,-0.2566,0.091,0.3476,0.184336,31.918,-424.216636,-424.208408,-424.207464,-424.249818,9
40823,C1CC1C1COCCO1,0.3251,79.45,-0.2311,0.0925,0.3235,0.184085,32.118,-424.208528,-424.200232,-424.199288,-424.241763,9
40824,C1CC1C2COCOC2,1.9741,78.33,-0.2507,0.0897,0.3404,0.184608,31.839,-424.212874,-424.20465,-424.203706,-424.246035,9
40825,C1COC(OC1)C2CC2,1.6795,79.06,-0.2575,0.0907,0.3482,0.184363,31.902,-424.219484,-424.21133,-424.210386,-424.252399,9
40826,C1CN1C1CCCOC1,1.3183,82.88,-0.2358,0.0859,0.3217,0.196341,32.644,-404.325279,-404.316962,-404.316018,-404.358241,9
40827,C1COCCC1N2CC2,1.9196,82.91,-0.2344,0.0846,0.319,0.196354,32.578,-404.325917,-404.317644,-404.3167,-404.358808,9
40828,C1CN1C2COCOC2,1.6229,75.39,-0.2441,0.0823,0.3264,0.172798,30.845,-440.247067,-440.239053,-440.238109,-440.279867,9
40829,C1NC1C1CCCCO1,1.6972,82.82,-0.2415,0.083,0.3245,0.196765,32.78,-404.333083,-404.324685,-404.323741,-404.366344,9
40830,C1NC1C1CCOCO1,2.1405,75.4,-0.2506,0.0784,0.329,0.173179,30.966,-440.256002,-440.247924,-440.24698,-440.289073,9
40831,C1NC1C1COCCO1,1.6089,75.43,-0.2328,0.0713,0.3041,0.173096,31.082,-440.245705,-440.237579,-440.236634,-440.279037,9
40832,C1NC1C1OCCCO1,1.0641,75.74,-0.2488,0.0813,0.33,0.172963,31.093,-440.257906,-440.249804,-440.24886,-440.291008,9
40833,C1OC1C1CCCCC1,1.7938,85.53,-0.2595,0.0873,0.3468,0.208027,33.537,-388.296034,-388.287467,-388.286523,-388.329458,9
40834,C1OC1C1CCCCO1,2.2121,78.81,-0.2463,0.0856,0.3319,0.184152,31.832,-424.214326,-424.206093,-424.205149,-424.247446,9
40835,C1OC1C1CCCOC1,1.3099,78.24,-0.2437,0.089,0.3327,0.184463,31.79,-424.210216,-424.201972,-424.201028,-424.243435,9
40836,C1OC1C1CCOCC1,1.5832,78.62,-0.2485,0.0901,0.3386,0.184269,31.847,-424.212697,-424.204429,-424.203485,-424.245901,9
40837,C1OC1C1CCOCO1,2.6676,71.53,-0.2586,0.0879,0.3464,0.160566,30.001,-460.136585,-460.128685,-460.12774,-460.16948,9
40838,C1OC1C1COCCO1,1.6612,71.81,-0.2367,0.0859,0.3226,0.160302,30.238,-460.1285,-460.120524,-460.11958,-460.161449,9
40839,C1OC1C1COCOC1,2.18,71.26,-0.2605,0.0844,0.345,0.160684,30.079,-460.133669,-460.125685,-460.124741,-460.166773,9
40840,C1OC1C1OCCCO1,2.6248,71.92,-0.2633,0.0861,0.3494,0.160088,30.335,-460.138222,-460.130196,-460.129252,-460.171387,9
40841,C1CC1N=C1OC2CC12,2.1012,83.21,-0.2306,0.0211,0.2518,0.147625,30.147,-401.897061,-401.889194,-401.88825,-401.930128,9
40842,C1CC1N=C2CN=CN2,3.0795,84.08,-0.2135,-0.0011,0.2123,0.148634,30.872,-398.13378,-398.125371,-398.124427,-398.168209,9
40843,C1CC1N=C1OCC=C1,2.663,89.01,-0.2155,-0.0256,0.1899,0.148504,29.986,-401.953962,-401.946014,-401.94507,-401.987252,9
40844,C1CC(=NC2CC2)OC1,2.7065,85.77,-0.2214,0.0326,0.254,0.172257,31.716,-403.157404,-403.148939,-403.147995,-403.191422,9
40845,C1CC1N=C2COCO2,1.248,78.1,-0.2344,0.0215,0.2559,0.148293,30.043,-439.075774,-439.067535,-439.066591,-439.109593,9
40846,C1CC1N=C2NCCO2,3.3574,79.86,-0.2044,0.0519,0.2564,0.161545,30.998,-419.203081,-419.194883,-419.193939,-419.236301,9
40847,C1C2C3C1C2C31COC1,1.9987,79.19,-0.2406,0.0817,0.3222,0.160293,28.123,-385.784836,-385.77776,-385.776815,-385.81672,9
40848,C1C2C3C1N2C31COC1,2.7672,75.68,-0.2387,0.0723,0.311,0.1485,27.457,-401.819468,-401.812526,-401.811582,-401.851058,9
40849,C1CC2(C1)C1C3CC1C23,0.0495,86.94,-0.2659,0.0939,0.3598,0.184088,29.926,-349.866824,-349.859612,-349.858668,-349.898362,9
40850,C1CC2(C1)C1C3CC1N23,1.553,83.38,-0.227,0.0884,0.3153,0.172216,29.307,-365.903094,-365.895952,-365.895008,-365.934603,9
40851,C1CC2(C1)C1C3CN1C23,1.6252,83.5,-0.2264,0.0813,0.3077,0.172368,29.189,-365.897479,-365.890342,-365.889398,-365.929019,9
40852,C1CC2(C1)C1C3OC1C23,2.0265,78.39,-0.2287,0.0772,0.3059,0.159644,28.774,-385.778228,-385.77119,-385.770246,-385.809714,9
40853,C1CC2(O1)C1C3CC1C23,1.5528,79.73,-0.2341,0.0907,0.3248,0.160394,28.244,-385.795688,-385.788657,-385.787713,-385.827401,9
40854,C1CC2(O1)C1C3CN1C23,3.2679,76.32,-0.23,0.0678,0.2978,0.148561,27.51,-401.822203,-401.815278,-401.814334,-401.853793,9
40855,C1CC2(O1)C1C3OC1C23,2.6229,71.19,-0.2263,0.0769,0.3032,0.135959,27.081,-421.705831,-421.698993,-421.698049,-421.737444,9
40856,C1C2C3N1C2C31COC1,2.3634,75.82,-0.2375,0.0722,0.3097,0.148634,27.352,-401.814662,-401.807693,-401.806749,-401.846433,9
40857,C1OCC11C2C3OC2C13,0.0171,70.85,-0.2379,0.0599,0.2978,0.135873,26.935,-421.695473,-421.688602,-421.687658,-421.727215,9
40858,C1C2C3C1C1(COC1)N23,2.846,74.04,-0.2425,0.0765,0.3191,0.149003,27.495,-401.851863,-401.844953,-401.844009,-401.883403,9
40859,C1C2C3N2C1C31COC1,1.8168,73.9,-0.2465,0.0669,0.3134,0.14944,27.309,-401.859227,-401.852292,-401.851348,-401.890894,9
40860,C1CC2(C1)C1C3C2CN13,1.7905,81.48,-0.2332,0.0801,0.3133,0.172927,29.218,-365.930113,-365.923038,-365.922094,-365.96149,9
40861,C1CC2(C1)C1C3CC2C13,0.2896,85.32,-0.2393,0.0894,0.3287,0.184616,30.115,-349.892333,-349.885169,-349.884224,-349.923685,9
40862,C1CC2(C1)C1C3CC2N13,1.7166,81.42,-0.2369,0.0754,0.3122,0.173231,29.137,-365.941705,-365.934613,-365.933669,-365.973127,9
40863,C1CC2(C1)C1C3OC2C13,1.7006,77.67,-0.2281,0.0785,0.3066,0.160293,28.753,-385.805654,-385.798677,-385.797732,-385.836955,9
40864,C1CC2(C1)C1CC3C1N23,1.5569,81.65,-0.2336,0.0846,0.3182,0.172787,29.318,-365.935244,-365.928169,-365.927224,-365.9666,9
40865,C1CC2(O1)C1C3C2CN13,2.8616,74.45,-0.2343,0.0828,0.317,0.149292,27.484,-401.859866,-401.853007,-401.852063,-401.891287,9
40866,C1CC2(O1)C1C3CC2C13,1.4086,78.14,-0.2295,0.0898,0.3193,0.160721,28.529,-385.818391,-385.81136,-385.810416,-385.849971,9
40867,C1CC2(O1)C1C3CC2N13,3.2252,74.36,-0.2365,0.072,0.3085,0.149293,27.547,-401.865333,-401.858412,-401.857468,-401.896869,9
40868,C1CC2(O1)C1C3OC2C13,0.8674,70.44,-0.2214,0.0724,0.2938,0.136423,27.158,-421.729672,-421.722869,-421.721925,-421.761044,9
40869,C1OCC11C2C3C1CN23,1.3678,73.92,-0.2413,0.0746,0.316,0.14911,27.397,-401.847525,-401.840602,-401.839658,-401.879163,9
40870,C1C2C3C2C2(COC2)C13,2.1928,77.68,-0.24,0.0849,0.325,0.16078,28.318,-385.810685,-385.803639,-385.802695,-385.842394,9
40871,C1C2C3C2C2(COC2)N13,2.8996,74.17,-0.2338,0.0741,0.3079,0.148964,27.56,-401.840851,-401.833959,-401.833015,-401.872341,9
40872,C1OCC11C2C3OC1C23,2.5702,70.14,-0.2381,0.0716,0.3097,0.136511,26.921,-421.722782,-421.715969,-421.715025,-421.754284,9
40873,C1CC2(C1)C1CC2C=C1,0.1902,86.11,-0.2189,0.0143,0.2332,0.184701,30.596,-349.909452,-349.902178,-349.901234,-349.940891,9
40874,C1CC2(C1)C1OC2C=C1,1.8549,78.36,-0.2339,-0.0016,0.2323,0.160364,29.32,-385.826183,-385.819056,-385.818112,-385.857628,9
40875,C1CC2(O1)C1CC2C=C1,1.6322,79.28,-0.2211,0.0166,0.2377,0.160959,28.913,-385.838459,-385.831398,-385.830454,-385.869865,9
40876,C1CC2(O1)C1NC2C=C1,0.3025,75.71,-0.2176,0.0051,0.2227,0.149739,28.117,-401.877746,-401.870819,-401.869875,-401.909047,9
40877,C1CC2(O1)C1OC2C=C1,1.3235,71.79,-0.24,-0.0007,0.2394,0.136748,27.555,-421.75562,-421.748748,-421.747804,-421.786926,9
40878,O1CC2(C1)C1C=CC2C1,1.8627,78.49,-0.23,0.0046,0.2345,0.160872,28.793,-385.827998,-385.820864,-385.81992,-385.859703,9
40879,C1OCC11C2OC1C=C2,1.7357,70.83,-0.2464,-0.0121,0.2342,0.136593,27.49,-421.743599,-421.736634,-421.73569,-421.775255,9
40880,C1C2CCC1C21COC1,1.9581,80.92,-0.2412,0.0701,0.3114,0.185259,29.937,-387.058156,-387.050729,-387.049785,-387.090114,9
40881,C1CC2(C1)C1CC2CC1,0.071,88.52,-0.2708,0.0843,0.3552,0.209126,31.699,-351.139551,-351.13198,-351.131036,-351.171352,9
40882,C1CC2(C1)C1CC2OC1,1.6128,81.56,-0.2328,0.0888,0.3216,0.184949,30.27,-387.056505,-387.049151,-387.048207,-387.088163,9
40883,C1CC2(C1)C1CCC2O1,1.7071,81.09,-0.239,0.083,0.322,0.184839,30.43,-387.060416,-387.052976,-387.052032,-387.092236,9
40884,C1CC2(O1)C1CC2CC1,1.5041,81.51,-0.2346,0.0879,0.3225,0.185446,30.064,-387.069964,-387.062594,-387.06165,-387.101704,9
40885,C1CC2(O1)C1CC2OC1,2.9166,74.53,-0.2249,0.0792,0.3041,0.161229,28.605,-422.982944,-422.975817,-422.974873,-423.014532,9
40886,C1CC2(O1)C1CCC2O1,3.1838,73.9,-0.2386,0.0815,0.3201,0.160853,28.886,-422.98289,-422.975634,-422.97469,-423.014722,9
40887,C1OCC11C2CC1OC2,2.0069,74.0,-0.2409,0.0722,0.3131,0.161044,28.507,-422.973729,-422.966523,-422.965579,-423.005577,9
40888,C1OCC11C2CCC1O2,1.674,73.62,-0.2487,0.0667,0.3154,0.161067,28.619,-422.977834,-422.970568,-422.969623,-423.009784,9
40889,C1CC2(C1)C1CC=CC21,0.1499,87.64,-0.2205,0.0225,0.243,0.184435,31.071,-349.942106,-349.934408,-349.933463,-349.974371,9
40890,C1CC2(C1)C1OC=NC21,1.6303,75.21,-0.2359,0.0171,0.253,0.149518,28.203,-401.929016,-401.921749,-401.920805,-401.961241,9
40891,C1CC2(O1)C1CC=CC21,1.5536,80.33,-0.2097,0.0192,0.2289,0.160668,29.464,-385.864126,-385.856708,-385.855764,-385.896082,9
40892,C1CC2(O1)C1OC=NC21,1.6091,67.81,-0.2203,0.0104,0.2307,0.125519,26.713,-437.846789,-437.83979,-437.838846,-437.878581,9
40893,C1OCC11C2C=CCN12,2.1383,76.44,-0.2255,0.0028,0.2283,0.148964,28.393,-401.898139,-401.8909,-401.889955,-401.929898,9
40894,C1OCC11C2CC=CC12,1.9589,79.87,-0.23,0.0138,0.2437,0.160883,29.173,-385.859163,-385.85176,-385.850816,-385.891155,9
40895,C1OCC11C2CN=CN12,1.3683,71.93,-0.2468,-0.0084,0.2384,0.137676,27.31,-417.958134,-417.95099,-417.950045,-417.98996,9
40896,C1OCC11C2OC=NC12,1.7057,67.79,-0.2443,0.0062,0.2505,0.125804,26.353,-437.843717,-437.836749,-437.835805,-437.87552,9
40897,C1CC2(C1)C1CCCC21,0.066,89.02,-0.2469,0.083,0.3299,0.208586,32.511,-351.149945,-351.141817,-351.140873,-351.182892,9
40898,C1CC2(C1)C1CCOC21,1.3562,81.97,-0.2201,0.0845,0.3046,0.184583,30.987,-387.065594,-387.057663,-387.056719,-387.098314,9
40899,C1CC2(C1)C1COCC21,1.4665,82.23,-0.2424,0.0855,0.3279,0.184569,30.86,-387.069826,-387.061975,-387.061031,-387.102425,9
40900,C1CC2(C1)C1OCOC21,1.2424,74.68,-0.2224,0.0844,0.3068,0.160193,29.558,-422.982812,-422.974954,-422.97401,-423.016028,9
40901,C1CC2(O1)C1CCCC21,1.6533,81.67,-0.2176,0.073,0.2906,0.184781,30.928,-387.071567,-387.063761,-387.062817,-387.103943,9
40902,C1CC2(O1)C1CCOC21,1.9853,74.41,-0.2118,0.0655,0.2773,0.160501,29.508,-422.985296,-422.977569,-422.976625,-423.01789,9
40903,C1CC2(O1)C1COCC21,0.2723,74.88,-0.2259,0.0697,0.2956,0.160771,29.273,-422.990986,-422.983429,-422.982485,-423.023227,9
40904,C1CC2(O1)C1OCOC21,1.4551,67.22,-0.2223,0.0526,0.2749,0.136198,28.059,-458.900519,-458.892918,-458.891974,-458.9332,9
40905,C1OCC11C2CCCC12,2.1141,81.43,-0.2384,0.0687,0.3071,0.185068,30.594,-387.067756,-387.060017,-387.059072,-387.100032,9
40906,C1OCC11C2CCCN12,2.3053,77.92,-0.2319,0.0674,0.2992,0.173231,29.853,-403.107623,-403.100007,-403.099062,-403.139767,9
40907,C1OCC11C2CCOC12,2.2039,74.29,-0.2304,0.0665,0.2969,0.160812,29.155,-422.981917,-422.974289,-422.973344,-423.014339,9
40908,C1OCC11C2COCC12,2.4393,74.71,-0.2418,0.0733,0.3151,0.161019,28.958,-422.987157,-422.979635,-422.978691,-423.019389,9
40909,C1OCC11C2OCOC12,1.1508,67.17,-0.2357,0.0653,0.301,0.1366,27.657,-458.897825,-458.890366,-458.889422,-458.930253,9
40910,C1CC2(C1)CC1CC2C1,0.0899,88.55,-0.2779,0.0909,0.3688,0.209087,31.547,-351.139404,-351.131935,-351.13099,-351.171058,9
40911,C1CC2(C1)CC1CC2O1,1.6371,81.04,-0.2404,0.0892,0.3296,0.184888,30.279,-387.05954,-387.052209,-387.051264,-387.091194,9
40912,C1CC2(C1)OC1CC2C1,1.4122,81.72,-0.2323,0.0903,0.3225,0.184852,30.273,-387.064289,-387.057067,-387.056122,-387.095714,9
40913,C1CC2(CC3CC2C3)O1,1.5088,81.56,-0.2342,0.0899,0.3241,0.18531,29.909,-387.067191,-387.05989,-387.058946,-387.099029,9
40914,C1CC2(CC3CC2O3)O1,0.7494,73.98,-0.2304,0.0771,0.3074,0.161131,28.627,-422.985933,-422.978791,-422.977847,-423.017698,9
40915,C1C2CC1C1(COC1)C2,2.0731,81.05,-0.2411,0.0682,0.3093,0.185324,29.71,-387.058465,-387.051142,-387.050198,-387.090415,9
40916,C1C2CC3(COC3)C1O2,2.2368,73.62,-0.2426,0.0667,0.3093,0.16116,28.409,-422.977773,-422.970629,-422.969684,-423.009606,9
40917,C1OCC11OC2CC1C2,2.6494,74.24,-0.2457,0.0733,0.319,0.161014,28.473,-422.980935,-422.973885,-422.972941,-423.012486,9
40918,C1CC2(C1)CC1CCC21,0.1027,88.84,-0.2513,0.0822,0.3335,0.207552,32.645,-351.119744,-351.111612,-351.110668,-351.152851,9
40919,C1CC2(C1)CC1COC21,1.6072,81.94,-0.2374,0.0708,0.3082,0.184031,30.83,-387.043991,-387.036236,-387.035291,-387.076436,9
40920,C1CC2(C1)CC1OCC21,1.7936,81.6,-0.2371,0.0757,0.3128,0.183749,30.951,-387.042306,-387.034489,-387.033545,-387.074915,9
40921,C1CC2(C1)OC1CCC21,1.5117,81.9,-0.2336,0.0746,0.3083,0.183672,31.17,-387.052369,-387.044575,-387.043631,-387.084869,9
40922,C1CC2(C1)OC1COC21,1.0458,74.93,-0.2426,0.0584,0.3011,0.160003,29.374,-422.973185,-422.965739,-422.964795,-423.00521,9
40923,C1CC2(CC3CCC23)O1,1.5149,81.62,-0.2334,0.0703,0.3037,0.183572,31.154,-387.046974,-387.039004,-387.03806,-387.0801,9
40924,C1CC2(CC3COC23)O1,1.256,74.53,-0.2294,0.056,0.2854,0.159936,29.374,-422.969639,-422.962003,-422.961058,-423.002272,9
40925,C1CC2(CC3OCC23)O1,1.5485,74.46,-0.2424,0.0585,0.3008,0.159736,29.452,-422.968999,-422.961324,-422.96038,-423.001817,9
40926,C1CC2(CN3CCC23)O1,2.853,77.91,-0.2102,0.0686,0.2788,0.171988,30.136,-403.080749,-403.07293,-403.071986,-403.113867,9
40927,C1CC2C1CC21COC1,2.0131,81.22,-0.2415,0.068,0.3095,0.183767,30.844,-387.038389,-387.030418,-387.029474,-387.071718,9
40928,C1CC2C1OC21COC1,2.5331,74.37,-0.2452,0.0643,0.3096,0.159829,29.396,-422.968489,-422.96086,-422.959916,-423.001077,9
40929,C1CN2C1CC21COC1,2.5371,77.75,-0.2168,0.0592,0.2761,0.172193,30.013,-403.075876,-403.0681,-403.067156,-403.108779,9
40930,C1OC2C1CC21COC1,2.9739,74.33,-0.2418,0.0592,0.301,0.160222,29.03,-422.961313,-422.953716,-422.952772,-422.993949,9
40931,C1OC2C1NC21COC1,3.1835,71.16,-0.2341,0.0604,0.2944,0.148542,28.689,-439.003197,-438.995731,-438.994787,-439.035494,9
40932,C1OC2C1OC21COC1,2.4769,67.46,-0.2492,0.0484,0.2975,0.136069,27.636,-458.88781,-458.880512,-458.879568,-458.919982,9
40933,C1OC2CC3(COC3)C12,1.241,74.11,-0.2455,0.0623,0.3078,0.159988,29.122,-422.96019,-422.952527,-422.951583,-422.993157,9
40934,C1CC2(C1)CC=CCO2,1.0517,83.14,-0.2389,0.0246,0.2634,0.184115,31.829,-387.09,-387.082091,-387.081147,-387.122196,9
40935,C1CC2(C1)CCC=CC2,0.1566,89.95,-0.2349,0.033,0.2679,0.208452,33.161,-351.167703,-351.159574,-351.158629,-351.200112,9
40936,C1CC2(C1)CCN=CO2,2.3341,79.04,-0.2433,0.0306,0.2739,0.173269,30.573,-403.160288,-403.152579,-403.151635,-403.192484,9
40937,C1CC2(C1)CN=COC2,2.2036,78.4,-0.2425,0.0277,0.2702,0.17352,30.445,-403.152479,-403.144676,-403.143732,-403.184874,9
40938,C1CC2(CCC=CC2)O1,1.578,83.13,-0.2333,0.0325,0.2658,0.184423,31.623,-387.095489,-387.087471,-387.086527,-387.128172,9
40939,C1CC2(COC=NC2)O1,3.3289,71.7,-0.2376,0.026,0.2636,0.149431,28.892,-439.076141,-439.068468,-439.067524,-439.108747,9
40940,C1C=CCOC12COC2,2.223,75.83,-0.2451,0.0153,0.2604,0.160246,30.032,-423.006745,-422.998948,-422.998003,-423.039335,9
40941,C1CC2(CC=C1)COC2,1.8856,82.57,-0.2421,0.0233,0.2655,0.18465,31.304,-387.08704,-387.078999,-387.078055,-387.12018,9
40942,C1CN=COC12COC2,0.9321,71.7,-0.2539,0.0191,0.273,0.149438,28.756,-439.075786,-439.068232,-439.067288,-439.108199,9
40943,C1C2(COC2)COC=N1,1.4574,71.17,-0.2522,0.0175,0.2697,0.149727,28.593,-439.069695,-439.06204,-439.061096,-439.102464,9
40944,C1CC=CC2(C1)CCC2,0.2397,91.84,-0.2317,0.0278,0.2595,0.208571,33.19,-351.168528,-351.160377,-351.159432,-351.200999,9
40945,C1CC2(C1)CCOC=N2,1.935,79.97,-0.2423,0.026,0.2683,0.173461,30.523,-403.157078,-403.149371,-403.148427,-403.189282,9
40946,C1CC2(C1)COCC=C2,1.1249,84.97,-0.2395,0.0195,0.259,0.184502,31.637,-387.084358,-387.076417,-387.075473,-387.116743,9
40947,C1CC2(C1)C=CCCO2,0.9954,85.17,-0.2352,0.0235,0.2586,0.184354,31.816,-387.090951,-387.083027,-387.082083,-387.123312,9
40948,C1CC2(CCCC=C2)O1,1.5147,84.84,-0.2345,0.013,0.2475,0.184652,31.569,-387.094956,-387.086947,-387.086003,-387.127727,9
40949,C1CC2(COCC=C2)O1,2.5493,78.02,-0.2319,0.005,0.237,0.160419,30.052,-423.007929,-423.000114,-422.99917,-423.040614,9
40950,C1CC=CC2(C1)COC2,2.0785,84.02,-0.2423,0.0175,0.2598,0.184916,31.288,-387.087498,-387.079541,-387.078596,-387.120173,9
40951,C1COC=NC12COC2,2.4826,72.4,-0.2473,0.0144,0.2618,0.149777,28.652,-439.074491,-439.066986,-439.066042,-439.106786,9
40952,C1C=CC2(CO1)COC2,2.2473,77.24,-0.2462,0.0085,0.2547,0.160823,29.748,-423.00248,-422.994747,-422.993802,-423.034993,9
40953,C1COC2(COC2)C=C1,2.5519,77.46,-0.2449,0.012,0.2569,0.160534,29.997,-423.007878,-423.000077,-422.999133,-423.040674,9
40954,C1CCC2(CC1)CCC2,0.1097,91.75,-0.2714,0.0781,0.3495,0.232299,34.624,-352.376487,-352.368074,-352.36713,-352.409123,9
40955,C1CCOC2(C1)CCC2,1.1665,85.06,-0.2369,0.0812,0.3181,0.208282,33.217,-388.300175,-388.292042,-388.291098,-388.332502,9
40956,C1CC2(C1)CCCOC2,1.2524,85.04,-0.2423,0.0808,0.3231,0.208549,32.958,-388.294283,-388.286124,-388.28518,-388.326786,9
40957,C1CC2(C1)CCOCC2,1.2909,84.82,-0.2406,0.0785,0.3191,0.208484,32.988,-388.293423,-388.285282,-388.284338,-388.325882,9
40958,C1CC2(C1)CCOCO2,1.8113,77.64,-0.2529,0.0799,0.3328,0.184711,31.4,-424.222962,-424.215152,-424.214208,-424.255085,9
40959,C1CC2(C1)COCCO2,0.212,78.39,-0.2306,0.0892,0.3198,0.184419,31.573,-424.215762,-424.207873,-424.206929,-424.247966,9
40960,C1CC2(C1)COCOC2,1.7406,77.75,-0.2559,0.0799,0.3357,0.184927,31.152,-424.21696,-424.209089,-424.208145,-424.249337,9
40961,C1CCC2(CC1)CCO2,1.4201,84.89,-0.237,0.075,0.312,0.208457,33.03,-388.305176,-388.296897,-388.295953,-388.338093,9
40962,C1CC2(CCCOC2)O1,2.4508,78.14,-0.231,0.0756,0.3066,0.184429,31.433,-424.219476,-424.211422,-424.210478,-424.252283,9
40963,C1COCCC12CCO2,2.1011,77.9,-0.2424,0.0729,0.3154,0.184612,31.419,-424.221756,-424.213745,-424.2128,-424.254494,9
40964,C1COC12COCOC2,3.2876,70.85,-0.2367,0.0757,0.3124,0.160789,29.625,-460.13936,-460.131619,-460.130675,-460.171908,9
40965,C1CCC2(CC1)COC2,2.0724,84.3,-0.2412,0.0709,0.3121,0.208612,32.736,-388.295788,-388.287502,-388.286558,-388.329041,9
40966,C1CCOC2(C1)COC2,2.4703,77.66,-0.2435,0.0696,0.3131,0.184442,31.407,-424.217126,-424.209123,-424.208179,-424.249783,9
40967,C1CC2(COC1)COC2,2.3717,77.62,-0.244,0.0731,0.3171,0.184863,31.072,-424.212521,-424.204542,-424.203598,-424.245272,9
40968,C1COCCC12COC2,0.6917,77.49,-0.247,0.0692,0.3162,0.184768,31.096,-424.212202,-424.204196,-424.203252,-424.245233,9
40969,C1COCOC12COC2,1.3904,70.39,-0.252,0.0653,0.3174,0.160828,29.593,-460.139231,-460.131548,-460.130604,-460.171695,9
40970,C1COCC2(N1)COC2,2.6008,74.52,-0.2196,0.0653,0.2849,0.173372,30.56,-440.250002,-440.242137,-440.241193,-440.282597,9
40971,C1COC2(CO1)COC2,1.9278,71.04,-0.2402,0.0712,0.3114,0.160581,29.769,-460.1316,-460.123856,-460.122912,-460.16406,9
40972,C1C2(CO1)COCOC2,2.0192,70.46,-0.2508,0.0742,0.325,0.161247,29.253,-460.13438,-460.126655,-460.125711,-460.167277,9
40973,C1CC2(CC=CC2)C=C1,0.207,88.52,-0.2332,0.0241,0.2573,0.184944,31.213,-349.980768,-349.973016,-349.972072,-350.013123,9
40974,C1CC2(CN=CO2)C=C1,2.1942,77.42,-0.2425,0.0071,0.2496,0.150079,28.446,-401.978966,-401.971577,-401.970633,-402.011525,9
40975,C1OC2(CC=CC2)C=C1,1.4285,82.32,-0.2279,0.0172,0.2452,0.160378,29.905,-385.905978,-385.898365,-385.897421,-385.938518,9
40976,C1OC2(CN=CO2)C=C1,3.108,70.72,-0.2526,-0.0059,0.2467,0.125892,26.956,-437.907746,-437.900736,-437.899792,-437.939473,9
40977,C1OC=NC11CC=CC1,1.3107,76.57,-0.2432,0.0211,0.2643,0.150242,28.256,-401.974715,-401.967406,-401.966462,-402.007299,9
40978,C1CC2(CCC=C2)C=C1,0.2456,89.92,-0.2299,0.019,0.2489,0.185306,31.183,-349.98221,-349.974477,-349.973533,-350.014442,9
40979,C1CC2(COC=N2)C=C1,1.5736,77.65,-0.2426,0.0108,0.2533,0.150241,28.424,-401.975141,-401.967769,-401.966825,-402.00754,9
40980,C1CC2(OCC=C2)C=C1,1.3747,83.56,-0.2285,0.0065,0.235,0.160789,29.854,-385.906498,-385.898878,-385.897934,-385.938921,9
40981,C1OC2(OCC=C2)C=C1,1.3861,76.5,-0.249,0.0013,0.2503,0.136801,28.229,-421.836029,-421.82879,-421.827846,-421.867888,9
40982,C1CC23C1C1C2C=CC31,0.3583,84.85,-0.2184,0.0047,0.2231,0.16118,28.038,-348.633409,-348.627067,-348.626122,-348.663551,9
40983,C1CC23C1N1C2C=CC31,1.8619,81.17,-0.2023,-0.0087,0.1935,0.149195,27.635,-364.655544,-364.649209,-364.648264,-364.685697,9
40984,C1CC23C4C=CC2C4N13,1.2182,81.33,-0.2116,-0.0027,0.2089,0.149024,27.511,-364.673188,-364.666921,-364.665977,-364.703261,9
40985,C1OC23C1C1C2C=CC31,1.5663,77.1,-0.2256,-0.0026,0.223,0.137112,26.667,-384.545881,-384.539733,-384.538789,-384.575921,9
40986,C1OC23C1N1C2C=CC31,0.201,74.0,-0.2245,-0.0181,0.2065,0.124802,26.397,-400.569311,-400.563073,-400.562128,-400.599506,9
40987,C1OC2C3C4C=CC3C124,1.7229,77.03,-0.2287,-0.0059,0.2228,0.137146,26.459,-384.544424,-384.538307,-384.537363,-384.57446,9
40988,C1CC23C1C1C2CCC31,0.2538,87.33,-0.2252,0.0901,0.3153,0.185565,29.132,-349.858487,-349.851812,-349.850868,-349.889034,9
40989,C1CC23C1C1C2CCN31,1.538,83.91,-0.2265,0.0744,0.3009,0.173474,28.63,-365.885656,-365.879035,-365.878091,-365.916158,9
40990,C1CC23C1C1C2COC31,1.5005,79.76,-0.2279,0.0815,0.3095,0.16151,27.615,-385.780398,-385.773995,-385.773051,-385.810749,9
40991,C1CC23C1N1C2CCC31,1.7865,83.71,-0.2003,0.0694,0.2697,0.173542,28.784,-365.88173,-365.875054,-365.87411,-365.912289,9
40992,C1CC23C4CCC2C4N13,1.4191,83.7,-0.2061,0.077,0.2831,0.173488,28.565,-365.897167,-365.890584,-365.88964,-365.92764,9
40993,C1CC23C4COC2C4N13,0.496,76.39,-0.2141,0.0686,0.2827,0.149486,27.016,-401.815858,-401.809564,-401.80862,-401.846107,9
40994,C1OC23C1C1C2CCC31,1.6468,79.13,-0.2369,0.0665,0.3034,0.161548,27.758,-385.768201,-385.761737,-385.760793,-385.798627,9
40995,C1OC23C1C1C2COC31,2.0644,71.83,-0.2331,0.0565,0.2896,0.13744,26.227,-421.689747,-421.683567,-421.682623,-421.719957,9
40996,C1OC23C1N1C2CCC31,0.4801,75.89,-0.2194,0.0484,0.2678,0.149349,27.461,-401.792493,-401.78601,-401.785065,-401.82294,9
40997,C1OC2C3C4CCC3C124,2.02,79.49,-0.2362,0.0656,0.3019,0.161538,27.556,-385.770144,-385.763694,-385.76275,-385.800588,9
40998,C1OC2C3C4CCN3C124,1.7402,76.18,-0.2377,0.0443,0.282,0.149263,27.123,-401.792694,-401.786291,-401.785347,-401.823089,9
40999,C1OC2C3C4COC3C124,0.5775,72.18,-0.2397,0.0578,0.2975,0.137523,26.008,-421.691187,-421.68503,-421.684086,-421.721407,9
41000,C1C2C3CC4OCC24C13,1.72,79.24,-0.2465,0.0766,0.3231,0.162,27.249,-385.797789,-385.791442,-385.790498,-385.828144,9
41001,C1C2N3CC4OCC24C13,1.5578,75.73,-0.2373,0.0674,0.3048,0.15008,26.654,-401.827069,-401.820795,-401.819851,-401.857378,9
41002,C1CC23C1CC1C2CC31,0.1486,86.71,-0.2556,0.0936,0.3493,0.185966,28.84,-349.886523,-349.879963,-349.879019,-349.916953,9
41003,C1CC23C1CC1C2CN31,1.7109,83.16,-0.2223,0.0807,0.303,0.174049,28.27,-365.914193,-365.907686,-365.906741,-365.94459,9
41004,C1CC23C1CC1C2OC31,2.1304,78.74,-0.2227,0.0733,0.296,0.161396,27.785,-385.795327,-385.788879,-385.787935,-385.825766,9
41005,C1CC23C1CN1C2CC31,1.5666,83.06,-0.2267,0.0857,0.3125,0.17411,28.225,-365.916929,-365.910437,-365.909493,-365.947324,9
41006,C1CC23C1OC1C2CC31,1.5143,79.07,-0.236,0.0771,0.3131,0.161861,27.473,-385.805432,-385.799126,-385.798182,-385.835667,9
41007,C1CC23C1OC1C2NC31,0.2425,75.46,-0.2343,0.0665,0.3009,0.150374,26.759,-401.837219,-401.831016,-401.830072,-401.86742,9
41008,C1CC23C1OC1C2OC31,1.6966,71.29,-0.2339,0.0589,0.2928,0.137212,26.383,-421.712665,-421.706486,-421.705541,-421.742891,9
41009,C1CC23C4OC2C4CN13,1.8766,75.64,-0.2127,0.0709,0.2836,0.149561,26.972,-401.839194,-401.83286,-401.831915,-401.869546,9
41010,C1NC23C1NC1C2OC31,1.8929,71.61,-0.218,0.0541,0.272,0.138758,26.535,-417.871951,-417.865786,-417.864842,-417.902121,9
41011,C1NC23C1OC1C2NC31,0.9899,71.68,-0.2321,0.0528,0.2849,0.13902,26.095,-417.871633,-417.865554,-417.864609,-417.901737,9
41012,C1NC23C1OC1C2OC31,1.3229,67.56,-0.2336,0.0444,0.278,0.125861,25.708,-437.746853,-437.740798,-437.739854,-437.776981,9
41013,C1OC23C1CC1C2CC31,1.7861,78.85,-0.2383,0.0798,0.3181,0.162022,27.392,-385.80066,-385.794308,-385.793363,-385.830986,9
41014,C1OC23C1CC1C2OC31,3.348,71.02,-0.229,0.0572,0.2862,0.137367,26.336,-421.70712,-421.700891,-421.699947,-421.737431,9
41015,C1OC23C1CN1C2CC31,1.1915,75.46,-0.2358,0.0696,0.3054,0.15014,26.762,-401.830699,-401.824415,-401.823471,-401.860993,9
41016,C1OC23C1NC1C2NC31,3.2812,72.02,-0.2235,0.0558,0.2793,0.139032,26.191,-417.869754,-417.863641,-417.862696,-417.899895,9
41017,C1OC23C1NC1C2OC31,3.3027,67.79,-0.2249,0.0465,0.2714,0.125924,25.806,-437.745693,-437.739608,-437.738664,-437.775848,9
41018,C1OC23C1OC1C2CC31,0.6354,71.45,-0.2422,0.0556,0.2978,0.137791,26.05,-421.714176,-421.708084,-421.70714,-421.744287,9
41019,C1OC23C1OC1C2NC31,1.716,67.97,-0.241,0.0447,0.2857,0.126155,25.381,-437.744518,-437.738518,-437.737574,-437.774606,9
41020,C1OC23C1OC1C2OC31,1.7563,63.8,-0.2415,0.0347,0.2762,0.113033,24.973,-457.619578,-457.613607,-457.612662,-457.649685,9
41021,C1OC2CC3C4CN3C124,1.4491,75.76,-0.2337,0.0579,0.2916,0.150014,26.734,-401.822198,-401.815893,-401.814949,-401.85252,9
41022,C1OC2CC3C4OC3C124,1.3564,71.41,-0.2328,0.0646,0.2974,0.137383,26.202,-421.705858,-421.699627,-421.698683,-421.736214,9
41023,C1CC23C1CC21CC3C1,0.2137,87.58,-0.2246,0.0793,0.3039,0.184638,29.866,-349.828895,-349.822039,-349.821095,-349.859573,9
41024,C1CC23C1CC21CC3O1,1.8658,80.11,-0.2247,0.0697,0.2943,0.159949,28.854,-385.748895,-385.742114,-385.74117,-385.779615,9
41025,C1CC23C1CC21CN3C1,1.8992,83.84,-0.2056,0.059,0.2647,0.172768,29.333,-365.848407,-365.841593,-365.840649,-365.879078,9
41026,C1CC23C1OC21CN3C1,0.7424,76.56,-0.2241,0.0369,0.261,0.148379,28.14,-401.765948,-401.759311,-401.758366,-401.796496,9
41027,C1CC23C4CC2(C4)CN13,1.4992,83.84,-0.2019,0.0624,0.2642,0.172913,29.107,-365.858169,-365.851424,-365.85048,-365.88876,9
41028,C1CC23C4CC2(C4)OC13,1.5882,79.87,-0.2339,0.0629,0.2968,0.160379,28.598,-385.745947,-385.739316,-385.738372,-385.776443,9
41029,C1CC23C4CC2(CN13)O4,1.0627,76.46,-0.2144,0.0325,0.2469,0.147721,28.62,-401.756372,-401.74956,-401.748616,-401.787069,9
41030,C1OC23C1CC21CC3C1,1.5526,80.37,-0.2095,0.0732,0.2828,0.160908,28.203,-385.755595,-385.749014,-385.74807,-385.786073,9
41031,C1OC23C1CC21CC3O1,1.3192,73.0,-0.216,0.0606,0.2766,0.136178,27.177,-421.67145,-421.664945,-421.664001,-421.701962,9
41032,C1OC23C4CC2(C4)NC13,0.4573,76.71,-0.2045,0.0588,0.2633,0.149182,27.775,-401.788025,-401.781525,-401.780581,-401.818418,9
41033,C1OC23C4CC2(C4)OC13,1.1655,72.8,-0.2185,0.0492,0.2677,0.13655,26.938,-421.669168,-421.662822,-421.661878,-421.699444,9
41034,C1OC2CC34CC(C3)C124,1.6272,80.19,-0.232,0.0643,0.2963,0.160717,28.205,-385.749514,-385.742922,-385.741978,-385.78003,9
41035,C1OC2CC34CC(O3)C124,1.6771,72.91,-0.2339,0.0576,0.2914,0.136102,27.134,-421.668368,-421.661881,-421.660936,-421.698874,9
41036,C1OC2CC34CN(C3)C124,1.6765,76.51,-0.2185,0.0506,0.2691,0.148781,27.684,-401.767372,-401.760822,-401.759877,-401.797868,9
41037,C1CC23C4C2C2C4C32C1,0.4961,82.33,-0.2139,0.0734,0.2873,0.161288,28.003,-348.640062,-348.633561,-348.632617,-348.670517,9
41038,C1CC23C4C2C2C4C32O1,1.4659,75.19,-0.2081,0.0708,0.2789,0.137189,26.509,-384.552076,-384.545809,-384.544865,-384.582408,9
41039,C1CC23C4C2N2C4C32C1,2.0858,78.09,-0.2075,0.0601,0.2676,0.149734,27.08,-364.683327,-364.676944,-364.676,-364.713722,9
41040,C1CC23C4C5C(N24)C35O1,1.275,70.94,-0.2081,0.0517,0.2598,0.125567,25.619,-400.592566,-400.586409,-400.585465,-400.62286,9
41041,C1OC23C4C2C2C4C32O1,0.7973,67.75,-0.2169,0.0599,0.2768,0.113031,25.02,-420.463357,-420.457351,-420.456406,-420.493484,9
41042,C1OCC23C4C5C(C24)C135,1.3544,75.01,-0.227,0.0661,0.2931,0.137409,26.287,-384.551975,-384.545687,-384.544743,-384.58237,9
41043,C1OCC23C4C5C(N24)C135,1.5602,70.79,-0.2189,0.0478,0.2667,0.125741,25.415,-400.592621,-400.586411,-400.585467,-400.623046,9
41044,C1CC23CC4C5C(N25)C134,1.723,77.04,-0.201,0.0579,0.2589,0.149946,26.545,-364.673393,-364.667371,-364.666427,-364.703203,9
41045,C1CC23C4C5C4C12CC35,0.1479,81.21,-0.2104,0.0753,0.2857,0.161748,27.28,-348.63731,-348.631192,-348.630248,-348.667191,9
41046,C1CC23C4C5C4C12CN35,1.6592,76.92,-0.1978,0.0594,0.2572,0.149974,26.566,-364.66425,-364.658243,-364.657298,-364.694046,9
41047,C1CC23C4C5C4C12OC35,1.7089,73.45,-0.2207,0.0638,0.2845,0.137563,25.918,-384.55839,-384.552457,-384.551513,-384.588225,9
41048,C1CC23C4C5N4C2CC135,2.035,77.47,-0.2155,0.0616,0.2771,0.150091,26.385,-364.679686,-364.673657,-364.672713,-364.709558,9
41049,C1CC23C4CC12C1C4N31,1.8338,76.9,-0.2121,0.0679,0.28,0.150075,26.446,-364.681193,-364.675129,-364.674185,-364.711112,9
41050,C1CC23C4NC12C1C4N31,1.4748,73.46,-0.2169,0.0538,0.2707,0.138655,25.756,-380.721683,-380.715749,-380.714805,-380.751528,9
41051,C1CC23C4OC12C1C4N31,0.6247,69.4,-0.2271,0.0454,0.2725,0.12574,25.135,-400.598345,-400.592475,-400.591531,-400.62819,9
41052,C1NC23C4C5C4C12OC35,0.7297,70.08,-0.2179,0.0491,0.267,0.126113,25.371,-400.593707,-400.587891,-400.586946,-400.623403,9
41053,C1OC23C4C5C2CC13N45,0.9834,69.58,-0.213,0.0343,0.2473,0.126057,24.88,-400.584968,-400.579229,-400.578285,-400.6146,9
41054,C1OC23C4C5C4C12CC35,1.6969,73.55,-0.2249,0.0504,0.2753,0.138065,25.501,-384.553074,-384.547279,-384.546335,-384.582732,9
41055,C1OC23C4C5C4C12NC35,2.6255,69.98,-0.2285,0.0428,0.2713,0.126668,24.777,-400.592811,-400.587165,-400.586221,-400.622369,9
41056,C1OC23C4C5C4C12OC35,1.9711,66.03,-0.2359,0.0333,0.2692,0.11382,24.085,-420.470117,-420.464552,-420.463608,-420.499656,9
41057,C1OC23C4C5N4C2CC135,1.5427,70.05,-0.2314,0.041,0.2723,0.126397,24.575,-400.594863,-400.589171,-400.588227,-400.624491,9
41058,C1OC23CC4C5C2C5C134,1.7339,73.48,-0.2257,0.0547,0.2804,0.138063,25.479,-384.551711,-384.545929,-384.544985,-384.581354,9
41059,C1OC23CC4C5C2N5C134,2.1206,69.3,-0.2257,0.0435,0.2692,0.126324,24.656,-400.592739,-400.587026,-400.586082,-400.622383,9
41060,C1OC23CC4N5C2C5C134,1.2749,69.88,-0.2323,0.0401,0.2723,0.126349,24.613,-400.592268,-400.58658,-400.585635,-400.621883,9
41061,C1OC23CN4C5C2C5C134,1.0426,69.5,-0.2102,0.0382,0.2484,0.12613,24.84,-400.574233,-400.568538,-400.567594,-400.603817,9
41062,C1CC23C1C1C4C(C21)N34,1.7224,77.81,-0.2227,0.0726,0.2953,0.150219,26.044,-364.683743,-364.677861,-364.676917,-364.713503,9
41063,C1CC23C4C5C(C12)C3N45,2.0227,77.22,-0.2209,0.0724,0.2933,0.150534,25.823,-364.687965,-364.682098,-364.681154,-364.717759,9
41064,C1CC23C4C5C(C2N45)N13,1.5383,73.51,-0.2167,0.0645,0.2811,0.138679,25.035,-380.72636,-380.720645,-380.719701,-380.756022,9
41065,C1CC23C4C5C2C(C13)N45,1.9585,77.93,-0.2227,0.0721,0.2948,0.15033,26.017,-364.684178,-364.678281,-364.677336,-364.713968,9
41066,C1CC23C4C5C4C2C5C13,0.0967,81.78,-0.2369,0.091,0.3279,0.161911,26.891,-348.643565,-348.63757,-348.636625,-348.673396,9
41067,C1CC23C4C5C4C2C5N13,1.2851,77.93,-0.2104,0.0845,0.2949,0.150159,26.073,-364.683313,-364.677474,-364.676529,-364.713011,9
41068,C1CC23C4C5C4N(C12)C35,1.5997,77.71,-0.2097,0.0689,0.2786,0.150098,26.17,-364.672801,-364.666907,-364.665963,-364.70256,9
41069,C1CC23C4C5C4N2C5C13,1.6137,78.17,-0.2191,0.0801,0.2992,0.150346,26.014,-364.687246,-364.681368,-364.680424,-364.717002,9
41070,C1OC23C4C5C(C12)C3N45,2.5444,69.39,-0.2222,0.0611,0.2832,0.126435,24.352,-400.598109,-400.592499,-400.591555,-400.62773,9
41071,C1OC23C4C5C2C(C13)N45,1.2727,70.23,-0.2209,0.0599,0.2808,0.126311,24.516,-400.594974,-400.589337,-400.588393,-400.624589,9
41072,C1OC23C4C5C4C2C5C13,1.6639,73.9,-0.2235,0.073,0.2965,0.137948,25.38,-384.556022,-384.550291,-384.549347,-384.585672,9
41073,C1OC23C4C5C4N(C12)C35,0.8294,70.03,-0.2177,0.0529,0.2706,0.125943,24.739,-400.582031,-400.576384,-400.57544,-400.611623,9
41074,C1OC2C3C4C5C(N35)C124,1.8369,70.51,-0.235,0.0532,0.2882,0.12647,24.288,-400.596338,-400.590716,-400.589772,-400.625971,9
41075,C1OC2C3C4C5C3C12N45,1.3127,70.33,-0.2346,0.0526,0.2872,0.126307,24.356,-400.594866,-400.589244,-400.588299,-400.624486,9
41076,C1OC2C3C4C5C4C12C35,1.9215,74.23,-0.2456,0.0706,0.3162,0.138121,25.141,-384.557985,-384.552269,-384.551325,-384.587657,9
41077,C1OC2C3C4C5C4C12N35,2.9759,70.73,-0.2288,0.0605,0.2893,0.126404,24.292,-400.597857,-400.592256,-400.591311,-400.627455,9
41078,C1OC2C3C4C5N4C3C125,1.3818,69.82,-0.2308,0.0565,0.2873,0.126691,24.085,-400.601264,-400.595674,-400.59473,-400.630901,9
41079,C1C2CC3C1C21COC31,1.8559,78.25,-0.243,0.0721,0.3151,0.162751,26.665,-385.800727,-385.794676,-385.793731,-385.830701,9
41080,C1CC23C4CC(C12)C3O4,1.6791,79.15,-0.2362,0.0687,0.3049,0.161521,27.587,-385.776933,-385.770643,-385.769699,-385.80712,9
41081,C1CC23C4CC(C2O4)N13,1.1878,74.53,-0.2188,0.0728,0.2916,0.150468,26.326,-401.846227,-401.840212,-401.839268,-401.876187,9
41082,C1CC23C4CC2C(C4)C13,0.1665,85.84,-0.2449,0.0953,0.3402,0.186621,28.361,-349.886272,-349.879952,-349.879007,-349.916395,9
41083,C1CC23C4CC2C(O4)C13,1.7866,78.63,-0.2348,0.0861,0.3209,0.16232,27.103,-385.804997,-385.798852,-385.797908,-385.835045,9
41084,C1OC23C4CC(C12)C3O4,2.3749,71.41,-0.2469,0.0424,0.2892,0.137219,26.359,-421.684012,-421.677867,-421.676923,-421.714137,9
41085,C1OC23C4CC2C(C4)C13,1.5464,77.85,-0.2256,0.0762,0.3017,0.162628,26.912,-385.797231,-385.791162,-385.790218,-385.827182,9
41086,C1OC23C4CC2C(O4)C13,1.235,70.89,-0.2366,0.0609,0.2975,0.138255,25.649,-421.714158,-421.708262,-421.707318,-421.744037,9
41087,C1OC23C4CC2N(C4)C13,0.6904,74.21,-0.2144,0.056,0.2703,0.150585,26.374,-401.817109,-401.811109,-401.810165,-401.847011,9
41088,C1OC2C3CC4CN3C124,1.3892,75.75,-0.225,0.0279,0.2529,0.149513,27.03,-401.787175,-401.780871,-401.779926,-401.817398,9
41089,C1OC2C3CC4OC3C124,0.6459,71.74,-0.2466,0.0443,0.2909,0.137224,26.256,-421.685123,-421.678949,-421.678004,-421.715307,9
41090,C1OC2C3CN4CC3C124,2.4701,75.68,-0.2296,0.0466,0.2762,0.149939,26.64,-401.793592,-401.787428,-401.786484,-401.823682,9
41091,C1C2OC3C1C21COC31,1.8248,71.15,-0.2443,0.062,0.3063,0.138429,25.382,-421.717147,-421.711273,-421.710329,-421.747045,9
41092,C1C2CC34CC1C23CO4,1.7105,77.53,-0.2281,0.0595,0.2876,0.161492,27.896,-385.794781,-385.788287,-385.787343,-385.8251,9
41093,C1C2CC34CN1C23CO4,1.7003,73.77,-0.2069,0.0471,0.254,0.14957,27.234,-401.820204,-401.813805,-401.81286,-401.850454,9
41094,C1C2CC34COC23C1C4,1.6277,77.63,-0.225,0.0596,0.2846,0.161487,27.882,-385.793198,-385.786697,-385.785753,-385.823528,9
41095,C1CC23C4CC12CC3O4,1.9222,78.04,-0.2178,0.0689,0.2867,0.160943,28.186,-385.79678,-385.790176,-385.789232,-385.827259,9
41096,C1C2CC34CCC23C1C4,0.19,85.23,-0.2118,0.0848,0.2966,0.185046,29.666,-349.875697,-349.868842,-349.867898,-349.906333,9
41097,C1CC23C4CC2OC13C4,1.7105,77.9,-0.2261,0.0643,0.2904,0.161104,28.197,-385.797769,-385.791186,-385.790242,-385.828196,9
41098,C1C2CC34CCC23N1C4,1.5366,81.27,-0.1943,0.0684,0.2627,0.173376,28.879,-365.904362,-365.897651,-365.896707,-365.934866,9
41099,C1C2OC34CCC23N1C4,0.95,74.1,-0.2073,0.046,0.2533,0.14918,27.536,-401.822944,-401.81646,-401.815516,-401.853292,9
41100,C1NC23C4CC2OC13C4,2.3593,74.48,-0.2127,0.0547,0.2673,0.149648,27.741,-401.832586,-401.826102,-401.825158,-401.862864,9
41101,C1OC23C4CC12CC3O4,1.8362,70.64,-0.2322,0.0486,0.2807,0.137271,26.444,-421.712214,-421.705943,-421.704998,-421.742415,9
41102,C1C2CC34COC23C1N4,2.3216,74.21,-0.2153,0.0504,0.2657,0.150181,27.215,-401.832687,-401.826342,-401.825398,-401.862879,9
41103,C1OC23C4CC2OC13C4,1.3646,70.47,-0.2369,0.0379,0.2748,0.137428,26.429,-421.710806,-421.704567,-421.703623,-421.740958,9
41104,C1OC23CC4OC(C2)C134,0.9071,70.46,-0.2335,0.045,0.2785,0.137271,26.448,-421.714076,-421.707819,-421.706875,-421.744259,9
41105,C1CC23C=CC(C=C2)C13,0.0731,82.82,-0.2166,-0.0058,0.2107,0.162211,28.266,-348.695513,-348.689238,-348.688294,-348.725458,9
41106,C1CC23C=CC(C=C2)N13,0.9285,79.03,-0.2032,-0.0122,0.1909,0.149812,27.796,-364.733418,-364.727194,-364.72625,-364.763317,9
41107,C1OC23C=CC(C=C2)C13,1.7574,74.88,-0.2267,-0.0148,0.212,0.138207,26.732,-384.604576,-384.598549,-384.597605,-384.634379,9
41108,C1OC2C3C=CC12C=C3,1.7484,75.22,-0.2277,-0.0135,0.2142,0.138197,26.627,-384.607545,-384.601489,-384.600545,-384.637397,9
41109,C1CC23C=CC4C(C12)N34,1.6184,79.03,-0.2079,0.0003,0.2082,0.150453,27.02,-364.752185,-364.74594,-364.744996,-364.782305,9
41110,C1CC23C=CC4C(C24)C13,0.3993,82.99,-0.2112,0.0163,0.2275,0.162094,27.888,-348.706334,-348.699995,-348.69905,-348.736486,9
41111,C1CC23C=CC4C(C24)N13,1.3806,79.19,-0.2056,0.006,0.2115,0.150151,27.164,-364.737196,-364.730988,-364.730044,-364.76722,9
41112,C1CC23C=CC4C2N4C13,1.5483,79.61,-0.2269,0.0002,0.2271,0.150134,27.261,-364.742671,-364.736392,-364.735448,-364.772778,9
41113,C1CC23N=CN4C(C24)C13,2.0692,74.54,-0.238,-0.0099,0.2281,0.138794,26.0,-380.804225,-380.798144,-380.7972,-380.834231,9
41114,C1OC23C=CC4C(C24)C13,1.7554,75.36,-0.2231,0.0058,0.2289,0.138185,26.271,-384.624478,-384.618431,-384.617487,-384.654419,9
41115,C1OC23C=CC4C2N4C13,0.8892,72.19,-0.2383,-0.0126,0.2257,0.126048,25.751,-400.658317,-400.652289,-400.651345,-400.688249,9
41116,C1OC2C3C4C=CC12C34,1.6126,75.21,-0.221,0.0045,0.2255,0.138288,26.142,-384.622736,-384.616681,-384.615737,-384.652713,9
41117,C1OC2C3C4C=CC12N34,2.4207,71.35,-0.2196,-0.0125,0.2071,0.12663,25.255,-400.666559,-400.660622,-400.659677,-400.696469,9
41118,C1OC2C3C4N3C=NC124,0.6935,66.95,-0.2488,-0.0236,0.2252,0.114882,24.271,-416.71641,-416.710611,-416.709667,-416.746245,9
41119,C1CC23C=CC4C2C1C34,0.2312,82.42,-0.2145,0.0082,0.2227,0.162778,26.917,-348.707761,-348.701723,-348.700779,-348.737636,9
41120,C1CC23C=CC4C2C1N34,1.5469,78.61,-0.2124,-0.0047,0.2077,0.151018,26.255,-364.743339,-364.737382,-364.736438,-364.773157,9
41121,C1CC23C=CC4C2N1C34,1.4273,78.59,-0.2254,-0.0017,0.2237,0.150908,26.216,-364.737576,-364.731646,-364.730701,-364.767369,9
41122,C1OC23C=CC4C2C1C34,1.4294,74.85,-0.2131,0.0004,0.2135,0.138529,25.503,-384.622755,-384.616995,-384.616051,-384.652409,9
41123,C1OC2C3C4C=CC13C24,1.5293,74.76,-0.2181,-0.0002,0.218,0.138902,25.348,-384.624852,-384.619118,-384.618174,-384.654498,9
41124,C1CC23C=CC4C2CC134,0.3149,83.86,-0.2047,0.0028,0.2075,0.161174,28.222,-348.633895,-348.627581,-348.626637,-348.663882,9
41125,C1CC23C=CC4C2OC134,1.6793,76.13,-0.2114,-0.0113,0.2001,0.136367,27.312,-384.552071,-384.545797,-384.544853,-384.58211,9
41126,C1CC23C=CC4N2CC134,1.9041,80.3,-0.1972,-0.0139,0.1833,0.149059,27.882,-364.65604,-364.649691,-364.648746,-364.686097,9
41127,C1NC23C=CC4C2NC134,0.5897,76.47,-0.21,-0.0069,0.203,0.137884,27.163,-380.701539,-380.695334,-380.69439,-380.731504,9
41128,C1NC23C=CC4C2OC134,0.9138,72.58,-0.2139,-0.0148,0.1991,0.124902,26.688,-400.583601,-400.57741,-400.576466,-400.613604,9
41129,C1OC23C=CC4C2CC134,1.6512,76.04,-0.2178,-0.0081,0.2098,0.1371,26.709,-384.544054,-384.537954,-384.53701,-384.573931,9
41130,C1OC23C=CC4C2NC134,1.3535,72.17,-0.2206,-0.017,0.2036,0.125588,26.041,-400.579398,-400.573384,-400.572439,-400.609248,9
41131,C1OC23C=CC4C2OC134,2.4328,68.56,-0.2249,-0.0245,0.2004,0.112241,25.725,-420.456782,-420.450764,-420.44982,-420.486669,9
41132,C1OC23CC4C2C=CC134,1.631,75.89,-0.2148,-0.0059,0.2089,0.137017,26.813,-384.544523,-384.538403,-384.537458,-384.574417,9
41133,C1OC23CN4C2C=CC134,0.5173,73.02,-0.2173,-0.0263,0.191,0.124785,26.561,-400.568113,-400.56188,-400.560936,-400.598193,9
41134,C1CC23C=CCC2CC13,0.0701,87.72,-0.2231,0.022,0.2452,0.185402,30.139,-349.945003,-349.937766,-349.936821,-349.97645,9
41135,C1CC23C=CCC2OC13,1.4936,80.43,-0.23,0.0127,0.2427,0.161479,28.604,-385.870402,-385.863429,-385.862485,-385.901618,9
41136,C1CC23N=COC2CC13,1.4927,75.11,-0.2339,0.014,0.2479,0.150301,27.47,-401.938629,-401.931866,-401.930922,-401.969739,9
41137,C1NC23C=CCC2OC13,2.0539,76.84,-0.2141,0.0038,0.2179,0.150009,28.051,-401.906643,-401.899763,-401.898819,-401.937803,9
41138,C1OC23C=CCC2CC13,1.7588,80.21,-0.2266,0.008,0.2346,0.161591,28.498,-385.868195,-385.861239,-385.860295,-385.899453,9
41139,C1OC23C=CCC2NC13,2.413,76.73,-0.2185,0.0024,0.2209,0.150108,28.001,-401.906827,-401.899964,-401.89902,-401.937978,9
41140,C1OC23C=CCC2OC13,1.2241,73.09,-0.2329,-0.0026,0.2304,0.137572,26.987,-421.790382,-421.783709,-421.782765,-421.82134,9
41141,C1OC2CC3CC=CC123,1.8758,80.24,-0.2336,0.0111,0.2447,0.161621,28.413,-385.866593,-385.859643,-385.858699,-385.897836,9
41142,C1OC2CC3OC=NC123,1.43,67.91,-0.2464,0.0013,0.2478,0.126425,25.782,-437.857763,-437.851274,-437.85033,-437.888649,9
41143,C1OC2CN3CC=CC123,2.4354,77.31,-0.2111,0.0032,0.2144,0.149745,27.582,-401.902351,-401.895577,-401.894633,-401.933338,9
41144,C1CC23CC(C2)C=CC13,0.1639,87.1,-0.2294,0.0184,0.2478,0.186375,29.641,-349.929907,-349.923181,-349.922237,-349.960384,9
41145,C1CC23CC(O2)C=CC13,1.5223,79.56,-0.2245,0.0047,0.2292,0.161922,28.478,-385.855181,-385.84858,-385.847636,-385.885624,9
41146,C1OC23CC(C2)C=CC13,1.6582,79.28,-0.2343,0.0075,0.2418,0.162512,28.056,-385.848516,-385.842044,-385.8411,-385.878855,9
41147,C1OC2C=CC3CC12C3,2.0,79.48,-0.2388,0.0025,0.2413,0.162371,28.018,-385.842993,-385.836475,-385.83553,-385.873403,9
41148,C1OC2C=CC3CC12O3,1.3862,71.85,-0.2411,-0.014,0.2271,0.13798,26.789,-421.756145,-421.74981,-421.748865,-421.786453,9
41149,C1CC23CC(C2)CCC13,0.1431,88.65,-0.2611,0.0863,0.3474,0.210028,31.24,-351.14396,-351.136801,-351.135857,-351.174909,9
41150,C1CC23CC(C2)COC13,1.2442,81.77,-0.2408,0.089,0.3299,0.185967,29.663,-387.063985,-387.057088,-387.056144,-387.09475,9
41151,C1CC23CC(C2)OCC13,1.4093,81.58,-0.2356,0.0883,0.324,0.185984,29.802,-387.058143,-387.05124,-387.050295,-387.088906,9
41152,C1CC23CC(CCC12)O3,1.4865,81.14,-0.2279,0.0768,0.3048,0.185783,30.003,-387.071897,-387.06485,-387.063906,-387.10289,9
41153,C1CC23CC(COC12)O3,1.9711,74.59,-0.2301,0.0707,0.3009,0.161524,28.455,-422.986207,-422.97938,-422.978435,-423.017077,9
41154,C1OC23CC(C2)CCC13,1.9342,80.9,-0.2386,0.0795,0.318,0.186418,29.548,-387.065227,-387.058375,-387.057431,-387.095969,9
41155,C1OC23CC(C2)COC13,1.5505,74.09,-0.2447,0.072,0.3168,0.162231,27.993,-422.981738,-422.975141,-422.974197,-423.012304,9
41156,C1OC23CC(C2)OCC13,0.8784,73.92,-0.2441,0.0793,0.3235,0.16231,28.118,-422.977513,-422.970914,-422.96997,-423.008075,9
41157,C1OC2CCC3CC12C3,1.8829,81.22,-0.239,0.0759,0.3149,0.186341,29.492,-387.060891,-387.054006,-387.053061,-387.091697,9
41158,C1OC2CCC3CC12O3,1.6983,73.79,-0.2379,0.071,0.3089,0.161908,28.33,-422.980139,-422.973428,-422.972483,-423.010829,9
41159,C1OC2COC3CC12C3,1.6993,74.29,-0.2409,0.0677,0.3086,0.162194,28.086,-422.972496,-422.965855,-422.96491,-423.003126,9
41160,C1CC23CC(C=CC2)C13,0.216,87.77,-0.2209,0.0192,0.2402,0.185732,30.035,-349.871305,-349.864504,-349.863559,-349.901836,9
41161,C1CC23CC(N=CO2)C13,2.1597,75.94,-0.229,0.0143,0.2432,0.150382,27.487,-401.868727,-401.862323,-401.861378,-401.899004,9
41162,C1CC23CC=CC(O2)C13,1.6791,79.03,-0.2339,0.0099,0.2438,0.161665,28.517,-385.855493,-385.848864,-385.84792,-385.885943,9
41163,C1NC2C3CC12OC=N3,1.8634,72.11,-0.2292,0.004,0.2333,0.138863,26.898,-417.894892,-417.888538,-417.887594,-417.925181,9
41164,C1OC23CC(C=CC2)C13,1.7262,79.93,-0.2294,0.0078,0.2372,0.161431,28.838,-385.779433,-385.772765,-385.771821,-385.80993,9
41165,C1OC2C3CC12CC=C3,1.9154,80.19,-0.2304,0.0091,0.2395,0.1614,28.769,-385.776732,-385.770039,-385.769095,-385.807275,9
41166,C1OC2C3CC12OC=N3,2.7818,68.68,-0.2399,0.0034,0.2432,0.125939,26.114,-437.769761,-437.763502,-437.762558,-437.800023,9
41167,C1OC2C3NC12CC=C3,1.8495,76.46,-0.2309,-0.0044,0.2265,0.149744,28.242,-401.80784,-401.801224,-401.80028,-401.838337,9
41168,C1OC2C3OC12CC=C3,0.71,73.0,-0.2394,-0.0087,0.2307,0.136486,27.911,-421.682557,-421.675915,-421.674971,-421.713122,9
41169,C1CC23CC(CC12)C=C3,0.2758,85.89,-0.2235,0.0224,0.2459,0.186776,29.322,-349.943394,-349.93681,-349.935866,-349.973724,9
41170,C1CC23CC(OC12)C=C3,1.4879,78.65,-0.2389,0.0072,0.2461,0.162631,27.92,-385.861557,-385.855221,-385.854277,-385.891709,9
41171,C1CC23OC(CC12)C=C3,1.5228,78.52,-0.2359,0.0113,0.2472,0.162384,28.04,-385.870674,-385.864253,-385.863309,-385.900943,9
41172,C1CC23OC(OC12)C=C3,1.6878,71.24,-0.2452,-0.0028,0.2424,0.138082,26.66,-421.791725,-421.785554,-421.78461,-421.821799,9
41173,C1OC23CC(CC12)C=C3,1.8728,78.04,-0.2293,0.0123,0.2416,0.162817,27.762,-385.858612,-385.852288,-385.851344,-385.888783,9
41174,C1OC23CC(OC12)C=C3,0.8123,71.1,-0.2409,-0.0047,0.2362,0.138478,26.43,-421.773308,-421.767214,-421.76627,-421.803311,9
41175,C1OC2CC3CC12C=C3,1.568,78.27,-0.2341,0.0114,0.2456,0.162911,27.621,-385.859111,-385.852776,-385.851832,-385.889324,9
41176,C1OC2CC3OC12C=C3,2.3657,71.04,-0.2463,-0.0003,0.246,0.138398,26.346,-421.78305,-421.776888,-421.775944,-421.813178,9
41177,C1CC23CC(CC=C2)C13,0.2507,88.48,-0.215,0.021,0.2359,0.185591,30.039,-349.875363,-349.868534,-349.86759,-349.905916,9
41178,C1CC23CC(OC=N2)C13,1.6254,76.32,-0.226,0.0139,0.2399,0.150518,27.349,-401.86602,-401.859657,-401.858713,-401.896276,9
41179,C1CC23OC(CC=C2)C13,1.8159,80.87,-0.2303,-0.0019,0.2283,0.161139,28.959,-385.78453,-385.777822,-385.776878,-385.815049,9
41180,C1NC2C3CC12N=CO3,1.6698,72.38,-0.2216,0.0048,0.2264,0.139086,26.725,-417.892538,-417.886238,-417.885293,-417.922793,9
41181,C1NC2C3CC=CC12O3,1.2879,77.69,-0.223,-0.0053,0.2178,0.149492,28.29,-401.811419,-401.804774,-401.803829,-401.841946,9
41182,C1OC23CC(CC=C2)C13,2.1114,80.45,-0.2259,0.0156,0.2415,0.161464,28.752,-385.783424,-385.776767,-385.775822,-385.813897,9
41183,C1OC23CN(CC=C2)C13,1.365,77.17,-0.2139,0.0091,0.223,0.149083,28.401,-401.800257,-401.793613,-401.792669,-401.830718,9
41184,C1OC2C3CC12C=CC3,1.9645,80.7,-0.2256,0.0151,0.2407,0.16132,28.685,-385.7798,-385.773111,-385.772166,-385.810346,9
41185,C1OC2C3CC12N=CO3,2.5246,68.88,-0.2377,0.005,0.2427,0.126071,25.999,-437.767737,-437.761522,-437.760578,-437.79797,9
41186,C1OC2C3CC=CC12N3,1.1021,77.67,-0.2239,0.0011,0.2251,0.149432,28.312,-401.806792,-401.800127,-401.799182,-401.837345,9
41187,C1OC2C3CC=CC12O3,0.8138,73.67,-0.241,-0.0152,0.2258,0.136547,27.773,-421.683741,-421.677117,-421.676173,-421.714305,9
41188,C1CC23CC(CCC2)C13,0.0867,89.88,-0.2235,0.0751,0.2986,0.2098,31.405,-351.077791,-351.070615,-351.069671,-351.108728,9
41189,C1CC23CC(CCO2)C13,1.3058,83.08,-0.2258,0.0743,0.3001,0.185228,30.257,-387.001571,-386.994523,-386.993579,-387.032437,9
41190,C1CC23CC(COC2)C13,1.3222,83.04,-0.2313,0.0692,0.3006,0.18574,29.775,-386.996494,-386.989535,-386.988591,-387.027352,9
41191,C1CC23CC(COC2)N13,0.8461,80.07,-0.1916,0.0651,0.2567,0.173089,29.448,-403.043442,-403.03638,-403.035436,-403.074501,9
41192,C1CC23CC(OCC2)C13,1.3753,82.86,-0.2283,0.0723,0.3005,0.185543,30.041,-386.99711,-386.990151,-386.989207,-387.027895,9
41193,C1CC23CC(OCO2)C13,1.5924,75.74,-0.2355,0.0676,0.3031,0.161265,28.73,-422.925043,-422.918306,-422.917362,-422.955626,9
41194,C1CC23CCCC(O2)C13,1.6361,81.22,-0.2344,0.0848,0.3192,0.185806,29.964,-387.068857,-387.061829,-387.060885,-387.099743,9
41195,C1CC23CN(CCO2)C13,0.2154,79.8,-0.1994,0.0648,0.2642,0.173299,29.644,-403.022086,-403.015168,-403.014224,-403.052828,9
41196,C1CC23COCC(O2)C13,1.468,74.45,-0.2347,0.0869,0.3216,0.161612,28.416,-422.98073,-422.973918,-422.972973,-423.011509,9
41197,C1NC2C3COCC12O3,2.0496,72.6,-0.2365,0.0339,0.2703,0.149613,28.047,-438.937,-438.930218,-438.929273,-438.967837,9
41198,C1OC23CC(CCC2)C13,2.0288,81.95,-0.2346,0.0554,0.29,0.185532,30.187,-386.986886,-386.979852,-386.978907,-387.017782,9
41199,C1OC23CC(COC2)C13,2.0582,75.12,-0.2367,0.0433,0.2801,0.161524,28.529,-422.902951,-422.896159,-422.895214,-422.933731,9
41200,C1OC23CC(OCC2)C13,0.7111,75.09,-0.2411,0.0482,0.2893,0.161291,28.799,-422.905699,-422.898892,-422.897948,-422.936436,9
41201,C1OC23CN(CCC2)C13,1.4909,78.84,-0.2103,0.042,0.2523,0.173224,29.808,-403.004176,-402.997159,-402.996214,-403.03507,9
41202,C1OC2C3CC12CCC3,1.8861,82.29,-0.2354,0.0568,0.2922,0.18555,30.048,-386.984475,-386.977459,-386.976515,-387.015367,9
41203,C1OC2C3CC12CCO3,1.8869,75.37,-0.2364,0.0454,0.2818,0.161266,28.702,-422.903551,-422.89674,-422.895796,-422.934307,9
41204,C1OC2C3CC12COC3,2.7381,75.64,-0.2397,0.0493,0.289,0.161331,28.475,-422.900237,-422.89336,-422.892416,-422.931201,9
41205,C1OC2C3CC12OCC3,2.0021,75.63,-0.234,0.05,0.284,0.160954,28.832,-422.906328,-422.899507,-422.898563,-422.937033,9
41206,C1OC2C3CC12OCO3,1.7936,68.37,-0.2414,0.0367,0.2781,0.136972,27.301,-458.829576,-458.823045,-458.8221,-458.860055,9
41207,C1OC2C3CCCC12O3,0.7061,75.33,-0.2459,0.0279,0.2738,0.16081,29.126,-422.895123,-422.888174,-422.88723,-422.926036,9
41208,C1OC2C3COCC12N3,2.4065,72.64,-0.2336,0.0357,0.2693,0.149586,28.075,-438.931185,-438.924376,-438.923432,-438.962066,9
41209,C1OC2C3COCC12O3,1.0012,68.72,-0.2458,0.0194,0.2652,0.13659,27.564,-458.808679,-458.801909,-458.800965,-458.839555,9
41210,C1CC23CC4(CCC24)C13,1.1985,92.09,-0.182,-0.0429,0.1391,0.185246,30.822,-349.876292,-349.869273,-349.868329,-349.906915,9
41211,C1CC23CC4(CCN24)C13,1.5711,85.22,-0.204,-0.0207,0.1833,0.174878,29.528,-365.992852,-365.986008,-365.985064,-366.023458,9
41212,C1CC23CC4(COC24)C13,0.9014,85.25,-0.186,-0.0492,0.1368,0.16093,29.506,-385.797229,-385.790331,-385.789387,-385.827844,9
41213,C1CC23CC4(COC24)N13,0.9938,78.74,-0.2197,0.0323,0.252,0.147222,28.912,-401.717694,-401.710886,-401.709942,-401.748314,9
41214,C1CC23CC4(OCC24)C13,2.2594,84.89,-0.1814,-0.055,0.1264,0.161157,29.435,-385.796038,-385.789236,-385.788292,-385.826517,9
41215,C1CC23NC4(COC24)C13,3.9075,79.07,-0.2351,-0.0074,0.2277,0.149024,29.456,-401.925032,-401.917348,-401.916404,-401.957984,9
41216,C1CC23OC4(CCC24)C13,2.5735,81.9,-0.2268,-0.0121,0.2147,0.160329,30.485,-385.909996,-385.902122,-385.901177,-385.943223,9
41217,C1CC23OC4(CNC24)C13,3.3599,78.33,-0.2175,-0.0157,0.2019,0.149164,29.69,-401.943052,-401.935394,-401.93445,-401.975555,9
41218,C1CC23OC4(COC24)C13,4.1669,74.4,-0.2282,-0.021,0.2072,0.136435,28.789,-421.820059,-421.812464,-421.81152,-421.852688,9
41219,C1NC2C11OC22CNC12,3.997,76.71,-0.1917,-0.0137,0.178,0.138055,29.226,-417.98324,-417.975635,-417.974691,-418.015488,9
41220,C1NC2C11OC22COC12,2.6346,71.35,-0.2208,-0.0252,0.1956,0.125281,28.164,-437.857204,-437.849738,-437.848794,-437.889616,9
41221,C1OC23CC4(COC24)C13,3.6583,74.45,-0.2371,-0.0373,0.1998,0.134413,30.481,-421.793571,-421.785358,-421.784413,-421.82701,9
41222,C1OC23CC4(OCC24)C13,1.1972,76.46,-0.215,0.0163,0.2314,0.13673,29.087,-421.799561,-421.792101,-421.791157,-421.831638,9
41223,C1OC2C11CC22COC12,0.4816,75.17,-0.1954,-0.0323,0.1631,0.138194,27.698,-421.768427,-421.761779,-421.760835,-421.79901,9
41224,C1OC2C11NC22COC12,1.5037,71.71,-0.1988,-0.0284,0.1704,0.126842,26.922,-437.810987,-437.804477,-437.803533,-437.841494,9
41225,C1OC2C11OC22COC12,2.9525,67.48,-0.2314,-0.0324,0.1989,0.112566,27.258,-457.733358,-457.725983,-457.725039,-457.765763,9
41226,C1CC23CC4C(C12)N4C3,1.7272,80.56,-0.2309,0.0868,0.3176,0.175863,27.319,-365.969741,-365.963645,-365.9627,-365.999669,9
41227,C1CC23CC4C(C2)C4C13,0.0614,84.46,-0.2535,0.0913,0.3448,0.187496,28.27,-349.929719,-349.923507,-349.922563,-349.959687,9
41228,C1CC23CC4C(C2)N4C13,1.6629,80.51,-0.2256,0.0863,0.3119,0.175641,27.496,-365.967214,-365.961094,-365.960149,-365.99714,9
41229,C1CC23CC4C(O2)C4C13,1.3122,77.2,-0.228,0.0879,0.3159,0.163017,27.004,-385.854603,-385.848574,-385.84763,-385.884472,9
41230,C1OC23CC4C(C12)N4C3,1.4047,72.9,-0.2282,0.0664,0.2945,0.151787,25.838,-401.87768,-401.87182,-401.870876,-401.907471,9
41231,C1OC23CC4C(C2)C4C13,1.8653,76.75,-0.2414,0.0775,0.3189,0.163468,26.777,-385.839954,-385.833977,-385.833032,-385.869791,9
41232,C1OC23CC4C(C2)N4C13,1.0156,72.94,-0.2329,0.0625,0.2954,0.151611,25.996,-401.873678,-401.867805,-401.86686,-401.903456,9
41233,C1OC2C3C4CC12CC34,1.947,76.98,-0.2435,0.076,0.3195,0.163506,26.653,-385.843213,-385.837217,-385.836273,-385.87309,9
41234,C1OC2C3C4CC12CN34,2.3608,73.08,-0.2422,0.0667,0.3089,0.151837,25.696,-401.881951,-401.876081,-401.875137,-401.911774,9
41235,C1OC2C3C4CC12OC34,2.4835,69.84,-0.2365,0.0683,0.3047,0.138967,25.345,-421.763036,-421.757238,-421.756294,-421.792806,9
41236,C1C2C3CC4(COC24)C13,1.8264,78.14,-0.2453,0.0722,0.3175,0.162682,26.748,-385.810189,-385.804095,-385.803151,-385.840192,9
41237,C1C2C3OCC33CN2C13,1.1934,74.44,-0.2369,0.0542,0.2911,0.150961,26.056,-401.841029,-401.835011,-401.834067,-401.871,9
41238,C1CC23CC4C(CC24)C13,0.0632,85.63,-0.256,0.0962,0.3522,0.186562,28.409,-349.892397,-349.886073,-349.885129,-349.92253,9
41239,C1CC23CC4C(OC24)C13,1.5561,78.01,-0.2366,0.0757,0.3123,0.16235,27.041,-385.816139,-385.810003,-385.809059,-385.846185,9
41240,C1CC23CN4C(CC24)C13,1.603,81.83,-0.2255,0.0818,0.3073,0.174898,27.707,-365.925258,-365.919008,-365.918064,-365.955363,9
41241,C1CC23NC4C(OC24)C13,1.6615,74.45,-0.2252,0.0625,0.2877,0.150853,26.455,-401.855375,-401.849343,-401.848399,-401.88535,9
41242,C1CC23OC4C(CC24)C13,1.5957,77.84,-0.2333,0.0739,0.3072,0.162148,27.314,-385.809807,-385.803638,-385.802694,-385.839847,9
41243,C1CC23OC4C(NC24)C13,1.787,74.26,-0.2251,0.0597,0.2848,0.150734,26.566,-401.851428,-401.845376,-401.844432,-401.881418,9
41244,C1CC23OC4C(OC24)C13,0.5963,70.54,-0.236,0.0548,0.2907,0.137807,25.94,-421.731002,-421.725019,-421.724075,-421.760971,9
41245,C1OC23CC4C(CC24)C13,1.8122,77.8,-0.2378,0.0763,0.3141,0.162716,26.82,-385.809115,-385.803052,-385.802108,-385.839085,9
41246,C1OC23CC4C(OC24)C13,2.0526,70.17,-0.2257,0.0587,0.2844,0.138431,25.483,-421.729958,-421.724075,-421.723131,-421.759856,9
41247,C1OC23CC4C2CN4C13,0.8186,74.03,-0.2218,0.0593,0.2811,0.150765,26.197,-401.830065,-401.824085,-401.823141,-401.859974,9
41248,C1OC23CN4C(CC24)C13,1.4607,74.26,-0.2382,0.0653,0.3035,0.151007,26.127,-401.841887,-401.835888,-401.834944,-401.87184,9
41249,C1C2C3OC4(COC24)C13,1.2297,70.56,-0.2454,0.0483,0.2937,0.138199,25.688,-421.720936,-421.714978,-421.714034,-421.750878,9
41250,C1C2C3CC4(COC24)N13,1.7516,74.36,-0.2336,0.0661,0.2997,0.150935,25.987,-401.847001,-401.841032,-401.840088,-401.876907,9
41251,C1OC2C3NC4C3NC124,1.6444,70.64,-0.2251,0.0449,0.27,0.139883,25.351,-417.882309,-417.876438,-417.875494,-417.912199,9
41252,C1OC2C3NC4C3OC124,0.4387,66.82,-0.2364,0.0356,0.272,0.126913,24.862,-437.762152,-437.756325,-437.755381,-437.792034,9
41253,C1OC2C3OC4C3CC124,2.9957,70.59,-0.245,0.0544,0.2994,0.138381,25.35,-421.727036,-421.721123,-421.720179,-421.756992,9
41254,C1OC2C3OC4C3NC124,2.5974,67.13,-0.2394,0.038,0.2774,0.126675,24.823,-437.755996,-437.750164,-437.74922,-437.785906,9
41255,C1OC2C3OC4C3OC124,1.3904,63.39,-0.2465,0.0282,0.2747,0.113685,24.338,-457.635468,-457.629678,-457.628734,-457.665374,9
41256,C1C2CC34COC3C1C24,1.9,78.05,-0.2367,0.073,0.3096,0.162003,27.264,-385.816842,-385.810466,-385.809522,-385.847169,9
41257,C1C2CC34COC3C1N24,2.6316,74.19,-0.2282,0.0655,0.2938,0.150379,26.47,-401.860001,-401.853724,-401.85278,-401.890276,9
41258,C1C2OC34COC3C1C24,1.5461,70.55,-0.2401,0.0609,0.301,0.137876,25.819,-421.735145,-421.729057,-421.728113,-421.765254,9
41259,C1CC23CC4CC(C12)C34,0.1044,85.54,-0.2463,0.0934,0.3397,0.18573,29.015,-349.89853,-349.891875,-349.890931,-349.929021,9
41260,C1CC23CC4CC(C12)N34,1.6219,81.62,-0.2182,0.0774,0.2956,0.174123,28.243,-365.943518,-365.936937,-365.935993,-365.974,9
41261,C1CC23CC4CN(C12)C34,1.5068,81.7,-0.2006,0.0749,0.2755,0.174096,28.171,-365.92968,-365.923176,-365.922232,-365.960054,9
41262,C1CC23CC4OC(C12)C34,1.7958,78.16,-0.2341,0.0725,0.3066,0.161723,27.482,-385.819715,-385.813332,-385.812388,-385.850031,9
41263,C1CC23CN4CC(C12)C34,1.5877,81.74,-0.2021,0.0773,0.2794,0.174179,28.057,-365.929103,-365.922599,-365.921654,-365.959503,9
41264,C1CC23CN4CC(C24)N13,1.5859,78.26,-0.2098,0.0691,0.2789,0.162294,27.354,-381.965187,-381.958815,-381.957871,-381.995466,9
41265,C1CC23OC4CC(C12)C34,1.627,77.94,-0.2264,0.0769,0.3034,0.161721,27.541,-385.821134,-385.814773,-385.813828,-385.851398,9
41266,C1CC23OC4CN(C12)C34,0.504,74.22,-0.2063,0.0586,0.2649,0.149934,26.761,-401.849051,-401.842821,-401.841877,-401.879218,9
41267,C1OC23CC4CC(C12)C34,1.6476,77.72,-0.2283,0.0755,0.3038,0.161897,27.403,-385.818624,-385.812252,-385.811308,-385.848932,9
41268,C1OC23CC4CN(C12)C34,1.4426,73.91,-0.2125,0.0628,0.2752,0.150187,26.587,-401.847423,-401.841201,-401.840257,-401.877609,9
41269,C1OC23CC4OC(C12)C34,0.842,70.44,-0.2398,0.0592,0.299,0.137857,25.873,-421.738029,-421.731931,-421.730987,-421.768162,9
41270,C1OC23CN4CC(C12)C34,2.0877,74.15,-0.212,0.0714,0.2834,0.150264,26.468,-401.848256,-401.842027,-401.841083,-401.878479,9
41271,C1C2C3OCC33CN1C23,0.8704,74.35,-0.2124,0.0614,0.2737,0.150423,26.318,-401.846512,-401.840284,-401.83934,-401.87675,9
41272,C1OC2C3OC4CC12C34,2.1926,70.71,-0.2362,0.0584,0.2946,0.137993,25.71,-421.735809,-421.729708,-421.728764,-421.76596,9
41273,C1CC23CC4CC12CC34,0.1376,85.71,-0.2346,0.0961,0.3306,0.1861,28.872,-349.889549,-349.88312,-349.882176,-349.919689,9
41274,C1CC23CC4CC12CN34,1.6901,81.61,-0.2083,0.074,0.2823,0.174352,28.242,-365.919456,-365.913117,-365.912172,-365.949533,9
41275,C1CC23CC4CC12OC34,1.6617,78.13,-0.2342,0.0817,0.316,0.161774,27.671,-385.815752,-385.809452,-385.808508,-385.845881,9
41276,C1CC23CC4OC12CC34,1.4886,78.26,-0.2305,0.0789,0.3094,0.16165,27.673,-385.805732,-385.799489,-385.798545,-385.835753,9
41277,C1CC23CN4CC12CC34,1.7617,81.86,-0.222,0.0872,0.3092,0.174523,28.114,-365.914989,-365.908656,-365.907712,-365.945088,9
41278,C1CC23NC4CC12OC34,1.0405,74.48,-0.2228,0.0669,0.2897,0.15023,27.063,-401.850993,-401.844777,-401.843833,-401.881102,9
41279,C1CC23OC4CC12CC34,1.4508,77.81,-0.2171,0.0823,0.2993,0.161682,27.701,-385.811554,-385.805235,-385.804291,-385.841717,9
41280,C1CC23OC4CC12NC34,1.3957,74.4,-0.2216,0.0682,0.2898,0.150244,27.022,-401.853919,-401.847727,-401.846782,-401.884002,9
41281,C1CC23OC4CC12OC34,0.5854,70.48,-0.2268,0.0597,0.2865,0.137324,26.44,-421.733031,-421.726888,-421.725944,-421.763126,9
41282,C1OC23CC4C(C2)OC134,1.8064,70.18,-0.2298,0.0616,0.2914,0.137942,25.949,-421.722508,-421.71654,-421.715596,-421.752392,9
41283,C1OC23CC4C(CC124)C3,1.7252,77.91,-0.2402,0.0745,0.3147,0.162252,27.246,-385.803856,-385.797715,-385.796771,-385.833803,9
41284,C1OC23CC4CC12CC34,1.7605,78.01,-0.2375,0.0722,0.3096,0.16236,27.194,-385.806973,-385.800835,-385.799891,-385.836918,9
41285,C1OC23CC4CC12NC34,2.7365,74.53,-0.2336,0.0672,0.3008,0.150939,26.491,-401.848457,-401.842452,-401.841508,-401.878321,9
41286,C1OC23CC4CC12OC34,2.1306,70.58,-0.2386,0.059,0.2976,0.138053,25.896,-421.729009,-421.723057,-421.722113,-421.758873,9
41287,C1OC23CC4N(CC124)C3,1.2541,74.23,-0.2293,0.0615,0.2908,0.150573,26.541,-401.827564,-401.821507,-401.820563,-401.857477,9
41288,C1OC23CC4OC12CC34,0.8411,70.74,-0.2426,0.0509,0.2934,0.137848,25.986,-421.717805,-421.711849,-421.710905,-421.747643,9
41289,C1OC23CN4C(CC124)C3,1.081,74.1,-0.2188,0.0571,0.2759,0.150401,26.664,-401.830633,-401.824567,-401.823623,-401.860528,9
41290,C1OC23CN4CC12CC34,1.3893,74.38,-0.24,0.0638,0.3038,0.150718,26.448,-401.831916,-401.825869,-401.824925,-401.861824,9
41291,C1C2CC34COC3C2C14,1.8812,78.3,-0.2462,0.0691,0.3152,0.162626,26.732,-385.802623,-385.796561,-385.795617,-385.832599,9
41292,C1CC23CC4CC2C4C13,0.088,85.86,-0.242,0.0955,0.3375,0.186477,28.435,-349.887412,-349.881093,-349.880149,-349.917518,9
41293,C1CC23CC4CC2N4C13,1.5925,81.83,-0.2075,0.0743,0.2818,0.174641,27.848,-365.917904,-365.911652,-365.910708,-365.947968,9
41294,C1CC23CC4OC2C4C13,1.6895,78.01,-0.2341,0.0823,0.3164,0.162283,27.102,-385.80997,-385.803825,-385.802881,-385.840024,9
41295,C1CC23CC4OC2C4N13,1.169,74.37,-0.2209,0.0767,0.2976,0.150361,26.383,-401.849847,-401.843816,-401.842872,-401.879814,9
41296,C1CC23OC4CC2C4C13,1.3617,78.64,-0.231,0.0807,0.3117,0.161884,27.368,-385.804565,-385.798401,-385.797457,-385.834573,9
41297,C1OC23CC4CC2C4C13,1.6585,78.0,-0.237,0.0799,0.3169,0.162538,26.902,-385.801827,-385.795765,-385.79482,-385.831774,9
41298,C1OC23CC4CC2N4C13,0.8417,74.2,-0.2183,0.0604,0.2787,0.150578,26.368,-401.829755,-401.823751,-401.822807,-401.859661,9
41299,C1OC23CC4OC2C4C13,2.3067,70.11,-0.2253,0.0715,0.2969,0.138265,25.604,-421.722207,-421.71631,-421.715366,-421.752111,9
41300,C1OC23CN4CC2C4C13,1.2061,74.54,-0.2259,0.0707,0.2966,0.150869,26.174,-401.825846,-401.819873,-401.818929,-401.855746,9
41301,C1OC2C3C4CC12C3O4,0.5779,71.46,-0.2399,0.0565,0.2964,0.137783,25.815,-421.679938,-421.673984,-421.67304,-421.709889,9
41302,C1C2OC34COC3C2C14,1.2829,71.21,-0.2431,0.0503,0.2933,0.137926,25.697,-421.714477,-421.708567,-421.707623,-421.744354,9
41303,C1C2CC34COC3C2N14,2.9392,74.94,-0.2294,0.0623,0.2917,0.150766,25.986,-401.834973,-401.829022,-401.828078,-401.864867,9
41304,C1C2C3C4OCC24CN13,1.6052,74.7,-0.2314,0.0515,0.2829,0.150966,25.978,-401.825771,-401.819812,-401.818868,-401.855685,9
41305,C1CC23CC4CC2CC134,0.15,84.7,-0.216,0.0833,0.2993,0.186504,28.649,-349.87356,-349.867249,-349.866304,-349.903541,9
41306,C1CC23CC4OC2CC134,1.8747,77.48,-0.2251,0.0719,0.2971,0.162111,27.469,-385.792457,-385.786292,-385.785348,-385.822376,9
41307,C1CC23OC4CC2CC134,1.5797,77.29,-0.2204,0.0751,0.2955,0.162126,27.46,-385.798617,-385.792418,-385.791474,-385.828593,9
41308,C1CC23OC4CC2NC134,1.3725,73.67,-0.2123,0.0655,0.2778,0.150383,27.006,-401.832405,-401.826243,-401.825299,-401.862393,9
41309,C1CC23OC4CC2OC134,0.2254,70.17,-0.2299,0.0547,0.2847,0.137495,26.372,-421.717334,-421.711218,-421.710273,-421.747345,9
41310,C1OC23CC4CC2CC134,1.6659,76.96,-0.2295,0.0592,0.2888,0.162696,26.981,-385.787371,-385.781334,-385.78039,-385.817194,9
41311,C1OC23CC4CC2NC134,1.0387,73.3,-0.2147,0.0515,0.2663,0.15123,26.366,-401.823181,-401.817229,-401.816285,-401.852969,9
41312,C1OC23CC4CC2OC134,2.1615,69.77,-0.2356,0.0454,0.281,0.13821,25.765,-421.707647,-421.701748,-421.700803,-421.737433,9
41313,C1OC23CC4OC2CC134,1.3561,69.94,-0.2397,0.0462,0.2859,0.138218,25.821,-421.703869,-421.697974,-421.69703,-421.733632,9
41314,C1OC23CN4CC2CC134,0.8536,73.26,-0.2113,0.0419,0.2532,0.150791,26.386,-401.804362,-401.798399,-401.797455,-401.834145,9
41315,C1CC23CC=CC2CC13,0.153,86.62,-0.2305,0.0279,0.2584,0.185162,30.17,-349.944959,-349.937646,-349.936702,-349.976782,9
41316,C1CC23CC=CC2OC13,1.8853,79.13,-0.2349,0.012,0.2468,0.161404,28.592,-385.869665,-385.862667,-385.861723,-385.900963,9
41317,C1CC23OC=NC2CC13,1.778,74.7,-0.2366,0.0175,0.2541,0.150356,27.421,-401.93945,-401.932696,-401.931751,-401.970569,9
41318,C1OC23CC=CC2CC13,1.5416,79.4,-0.2325,0.0203,0.2528,0.161414,28.536,-385.869075,-385.862087,-385.861143,-385.900409,9
41319,C1OC23CC=CC2NC13,2.3035,75.81,-0.2208,0.0087,0.2295,0.150147,27.906,-401.907872,-401.901044,-401.9001,-401.93894,9
41320,C1OC23CC=CC2OC13,1.4369,71.99,-0.2377,0.0031,0.2407,0.137576,26.954,-421.790338,-421.783672,-421.782728,-421.82127,9
41321,C1OC2CC3C=CCC123,1.7863,79.44,-0.2369,0.0188,0.2556,0.161467,28.434,-385.867073,-385.860097,-385.859153,-385.898386,9
41322,C1OC2CC3N=COC123,0.7942,67.64,-0.2492,0.0052,0.2545,0.126435,25.75,-437.856711,-437.850234,-437.84929,-437.887583,9
41323,C1OC2CN3C=NCC123,0.9315,72.02,-0.228,0.0096,0.2376,0.138666,26.491,-417.966335,-417.959658,-417.958714,-417.99739,9
41324,C1CC23CCC(C=C2)C13,0.1811,85.85,-0.2291,0.0203,0.2494,0.186856,29.277,-349.919033,-349.912475,-349.91153,-349.949314,9
41325,C1CC23COC(C=C2)C13,1.577,78.62,-0.2299,0.0068,0.2367,0.162678,27.82,-385.836974,-385.830643,-385.829698,-385.867117,9
41326,C1CC23OCC(C=C2)C13,1.3509,78.95,-0.2366,0.0089,0.2455,0.162365,27.968,-385.845232,-385.838878,-385.837934,-385.875354,9
41327,C1OC23CCC(C=C2)C13,1.8401,77.98,-0.2343,0.0082,0.2425,0.162732,27.816,-385.828053,-385.821711,-385.820767,-385.858233,9
41328,C1OC23COC(C=C2)C13,1.1925,70.95,-0.2363,-0.0058,0.2305,0.138571,26.338,-421.743752,-421.737651,-421.736706,-421.773776,9
41329,C1OC2C3CCC12C=C3,1.987,78.42,-0.2393,0.0167,0.256,0.162537,27.89,-385.838339,-385.831914,-385.830969,-385.868589,9
41330,C1OC2C3COC12C=C3,1.1448,71.39,-0.2409,0.0008,0.2417,0.138017,26.626,-421.744068,-421.737855,-421.736911,-421.774167,9
41331,C1OC2C3OCC12C=C3,1.5086,71.37,-0.2491,0.0015,0.2506,0.138424,26.42,-421.751063,-421.744879,-421.743935,-421.781163,9
41332,C1CC23CC(CO2)CC13,1.4636,80.8,-0.2267,0.085,0.3117,0.186463,29.32,-387.082942,-387.076205,-387.075261,-387.113541,9
41333,C1CC23CC(CO2)OC13,0.9405,73.53,-0.2357,0.0797,0.3153,0.162391,27.908,-423.000978,-422.994505,-422.99356,-423.031374,9
41334,C1CC23CCC(C2)OC13,1.5043,80.6,-0.2354,0.0839,0.3193,0.186646,29.29,-387.085479,-387.078751,-387.077807,-387.116071,9
41335,C1CC23CCC(CC12)C3,0.098,87.8,-0.26,0.0807,0.3408,0.210652,30.724,-351.163889,-351.156895,-351.155951,-351.19469,9
41336,C1CC23CCC(CC12)O3,1.3537,80.61,-0.2463,0.0764,0.3227,0.186475,29.397,-387.095338,-387.088504,-387.08756,-387.126116,9
41337,C1CC23CCC(OC12)O3,1.6967,73.3,-0.2443,0.0795,0.3238,0.162449,27.878,-423.020673,-423.01412,-423.013176,-423.05122,9
41338,C1CC23COC(C2)OC13,2.4884,73.24,-0.2463,0.084,0.3303,0.162924,27.565,-423.008547,-423.002139,-423.001195,-423.03892,9
41339,C1CC23COC(CC12)C3,1.6153,80.84,-0.2354,0.0849,0.3204,0.18665,29.209,-387.081389,-387.07466,-387.073716,-387.111993,9
41340,C1CC23COC(CC12)O3,1.7649,73.53,-0.248,0.0787,0.3267,0.162517,27.765,-423.017361,-423.010813,-423.009869,-423.047921,9
41341,C1OC23CCC(C2)OC13,1.2016,73.04,-0.2398,0.068,0.3079,0.162711,27.712,-422.999422,-422.992972,-422.992028,-423.029823,9
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41343,C1OC23COC(C2)OC13,0.8264,65.9,-0.2509,0.056,0.3069,0.138874,26.04,-458.91903,-458.912885,-458.911941,-458.94923,9
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41345,C1OC2CC3CC12CO3,1.0687,73.53,-0.2438,0.0758,0.3195,0.162807,27.528,-422.997128,-422.990646,-422.989702,-423.027611,9
41346,C1OC2CC3CCC12C3,1.864,80.42,-0.2425,0.0745,0.317,0.186908,29.008,-387.081432,-387.074697,-387.073752,-387.112099,9
41347,C1OC2CC3CCC12O3,2.3661,73.35,-0.25,0.0665,0.3165,0.162577,27.701,-423.009974,-423.003406,-423.002462,-423.040585,9
41348,C1OC2CC3COC12C3,1.7124,73.47,-0.2364,0.0676,0.3039,0.162559,27.674,-422.995969,-422.989467,-422.988522,-423.026463,9
41349,C1OC2CC3OCC12O3,1.1708,66.36,-0.2561,0.066,0.3222,0.138574,26.077,-458.929904,-458.92362,-458.922676,-458.960304,9
41350,C1CC23CCC(CC2)C13,0.0868,87.86,-0.2533,0.078,0.3313,0.210895,30.664,-351.142178,-351.135245,-351.134301,-351.172882,9
41351,C1CC23CCC(CO2)C13,1.5203,80.82,-0.2286,0.0765,0.3051,0.186542,29.339,-387.057025,-387.050301,-387.049357,-387.087592,9
41352,C1CC23CCC(OC2)C13,1.7046,80.88,-0.2376,0.0813,0.3189,0.186796,29.216,-387.059277,-387.052556,-387.051612,-387.089867,9
41353,C1CC23COC(CO2)C13,1.4475,73.79,-0.2376,0.0671,0.3046,0.162394,27.871,-422.975647,-422.96914400000003,-422.968199,-423.006089,9
41354,C1CC23COC(OC2)C13,2.6539,73.41,-0.2451,0.0751,0.3202,0.163043,27.493,-422.985912,-422.979492,-422.978547,-423.016311,9
41355,C1OC23CCC(CC2)C13,1.8948,80.14,-0.2382,0.0655,0.3037,0.186846,29.21,-387.054441,-387.047726,-387.046782,-387.085028,9
41356,C1OC23CCC(OC2)C13,1.4483,73.36,-0.2448,0.059,0.3038,0.162669,27.781,-422.968214,-422.961704,-422.96076,-422.998707,9
41357,C1OC23COC(OC2)C13,1.2609,66.04,-0.2543,0.045,0.2993,0.138887,26.066,-458.892452,-458.886249,-458.885305,-458.922736,9
41358,C1OC2C3CCC12CC3,1.8105,80.42,-0.248,0.0761,0.3241,0.186873,29.114,-387.055892,-387.049128,-387.048184,-387.086579,9
41359,C1OC2C3CCC12CO3,2.5917,73.46,-0.2396,0.0624,0.3019,0.162705,27.607,-422.974959,-422.968435,-422.967491,-423.005483,9
41360,C1OC2C3CCC12OC3,2.1909,73.9,-0.2439,0.0723,0.3162,0.162382,27.768,-422.980833,-422.974283,-422.973339,-423.011338,9
41361,C1OC2C3CNC12CO3,1.9098,70.1,-0.2275,0.0503,0.2777,0.151297,26.962,-439.007968,-439.001586,-439.000642,-439.038359,9
41362,C1OC2C3COC12CO3,1.1641,66.59,-0.2472,0.0396,0.2868,0.138179,26.349,-458.882068,-458.875767,-458.874823,-458.912412,9
41363,C1OC2C3OCC12CO3,2.6377,66.21,-0.2548,0.052,0.3068,0.138947,25.918,-458.895329,-458.88911,-458.888166,-458.925652,9
41364,C1CC23CCC12CC=C3,0.0948,85.94,-0.232,0.0255,0.2576,0.184981,30.556,-349.936782,-349.92947,-349.928526,-349.968289,9
41365,C1CC23CCC12OC=N3,1.5389,73.48,-0.2411,0.0152,0.2563,0.149739,28.056,-401.926921,-401.920077,-401.919133,-401.957911,9
41366,C1CC23COC12CC=C3,1.6004,78.69,-0.2399,0.0155,0.2554,0.161149,28.967,-385.859078,-385.852047,-385.851103,-385.890229,9
41367,C1CC23OCC12CC=C3,1.9228,78.43,-0.2402,0.0112,0.2514,0.161189,28.907,-385.858219,-385.851207,-385.850262,-385.889359,9
41368,C1NC23COC12C=CC3,2.6597,74.82,-0.2217,0.0056,0.2273,0.149903,28.273,-401.894055,-401.887187,-401.886242,-401.924983,9
41369,C1NC23COC12CC=C3,2.428,75.1,-0.2226,0.0048,0.2274,0.150007,28.229,-401.895064,-401.888212,-401.887268,-401.925974,9
41370,C1OC23COC12CC=C3,1.6493,71.3,-0.248,0.0008,0.2488,0.137398,27.257,-421.776049,-421.769358,-421.768414,-421.806832,9
41371,C1CC23CCC12CCC3,0.1472,87.44,-0.238,0.0786,0.3166,0.208761,32.166,-351.144557,-351.136947,-351.136003,-351.176209,9
41372,C1CC23CCC12CCO3,1.3499,80.25,-0.2357,0.0773,0.313,0.184637,30.761,-387.067356,-387.059907,-387.058963,-387.099016,9
41373,C1CC23CCC12COC3,1.4991,80.33,-0.2453,0.0802,0.3255,0.185023,30.435,-387.062546,-387.055134,-387.05419,-387.094244,9
41374,C1CC23CCC12OCO3,1.1177,73.04,-0.2501,0.0769,0.327,0.160534,29.324,-422.991546,-422.984305,-422.983361,-423.023048,9
41375,C1CC23CCCC12CO3,1.6975,80.27,-0.2396,0.0693,0.309,0.18493,30.596,-387.069036,-387.061685,-387.060741,-387.100397,9
41376,C1CC23COC12CCO3,0.9152,73.16,-0.2453,0.0589,0.3042,0.160896,29.147,-422.988661,-422.98152,-422.980576,-423.019916,9
41377,C1CC23COCC12CO3,1.4852,73.07,-0.2476,0.0556,0.3033,0.16126,28.805,-422.982607,-422.975484,-422.974539,-423.01395,9
41378,C1NC23COC12COC3,1.1362,69.54,-0.23,0.0505,0.2805,0.149935,28.176,-439.018827,-439.011848,-439.010903,-439.049968,9
41379,C1OC23COC12CCC3,1.5828,73.03,-0.2461,0.0498,0.2959,0.161078,28.984,-422.987442,-422.980362,-422.979418,-423.01859,9
41380,C1OC23COC12COC3,0.653,66.06,-0.2538,0.0363,0.29,0.137315,27.208,-458.89972,-458.892897,-458.891953,-458.930737,9
41381,C1CC23CCC2=CCC13,0.4838,88.75,-0.2187,0.0238,0.2425,0.18497,30.568,-349.929939,-349.922543,-349.921599,-349.961537,9
41382,C1CC23COC2=NCC13,3.8377,75.5,-0.2429,0.0146,0.2575,0.150139,27.842,-401.909168,-401.902161,-401.901217,-401.940707,9
41383,C1CC23COC2CC=C13,2.0313,81.55,-0.2292,0.0142,0.2434,0.161228,28.837,-385.852347,-385.845245,-385.844301,-385.883664,9
41384,C1CC23OCC2=CCC13,1.3311,81.06,-0.231,0.0054,0.2364,0.161051,29.031,-385.846595,-385.839451,-385.838507,-385.878026,9
41385,C1CC23OCC2CC=C13,1.7383,81.5,-0.2275,0.0088,0.2363,0.161154,28.947,-385.854437,-385.847285,-385.846341,-385.885881,9
41386,C1NC23COC2=NCC13,4.5459,72.02,-0.2233,0.0084,0.2316,0.138725,27.332,-417.945772,-417.938908,-417.937964,-417.976959,9
41387,C1NC23COC2CC=C13,1.6709,77.85,-0.2233,0.0047,0.2279,0.149819,28.183,-401.888689,-401.881721,-401.880777,-401.919876,9
41388,C1NC2=NCC3OCC123,3.0959,73.01,-0.2323,0.0137,0.2459,0.138874,27.052,-417.955236,-417.948423,-417.947479,-417.986403,9
41389,C1OC23CNC2=NCC13,2.7624,73.17,-0.226,0.0064,0.2325,0.13879,27.215,-417.955562,-417.948718,-417.947773,-417.986747,9
41390,C1OC23COC2=NCC13,3.6929,68.59,-0.2437,-0.0054,0.2383,0.126256,26.233,-437.828876,-437.82219,-437.821246,-437.859978,9
41391,C1OC23COC2CC=C13,1.9489,73.92,-0.2413,-0.0042,0.2371,0.13722,27.322,-421.767082,-421.760221,-421.759276,-421.798266,9
41392,C1OC2CN=C3OCC123,3.1899,68.63,-0.252,0.0034,0.2554,0.126221,26.155,-437.828533,-437.821845,-437.820901,-437.859665,9
41393,C1CC23CCC2C=CC13,0.112,86.81,-0.2287,0.0245,0.2532,0.185127,30.328,-349.947378,-349.939991,-349.939047,-349.979274,9
41394,C1CC23COC2C=CC13,2.0336,79.17,-0.2377,0.0076,0.2453,0.161543,28.519,-385.867991,-385.860949,-385.860005,-385.899409,9
41395,C1CC23OCC2C=CC13,1.5156,79.62,-0.2339,0.0139,0.2478,0.161507,28.618,-385.873118,-385.866111,-385.865167,-385.90441,9
41396,C1OC23COC2C=CC13,2.2826,72.03,-0.246,-0.004,0.242,0.137824,26.83,-421.790029,-421.783321,-421.782377,-421.821076,9
41397,C1OC2C=CC3OCC123,0.3039,71.7,-0.2493,-0.0095,0.2398,0.137784,26.771,-421.786454,-421.779696,-421.778751,-421.817635,9
41398,C1CC23CCC2CCC13,0.031,88.17,-0.2579,0.0826,0.3404,0.208656,31.929,-351.151018,-351.143136,-351.142192,-351.184993,9
41399,C1CC23CCC2OCC13,1.4226,81.04,-0.2397,0.0891,0.3288,0.185398,30.141,-387.07924,-387.071934,-387.07099,-387.11074,9
41400,C1CC23COC2CCC13,1.8237,80.86,-0.2414,0.068,0.3094,0.185065,30.184,-387.073737,-387.066221,-387.065277,-387.105916,9
41401,C1CC23COC2COC13,2.2499,73.9,-0.2473,0.0715,0.3188,0.161478,28.458,-422.999035,-422.991965,-422.99102,-423.030407,9
41402,C1CC23OCC2CCC13,1.5958,81.08,-0.2363,0.07,0.3063,0.185178,30.202,-387.077988,-387.070488,-387.069544,-387.110216,9
41403,C1CC23OCC2COC13,1.8621,73.72,-0.2333,0.0698,0.3031,0.16162,28.507,-423.002424,-422.995395,-422.994451,-423.033704,9
41404,C1CC23OCC2OCC13,0.8563,73.94,-0.243,0.0704,0.3134,0.161558,28.529,-423.003147,-422.996107,-422.995163,-423.034432,9
41405,C1NC23COC2COC13,2.0626,70.5,-0.2275,0.058,0.2855,0.149818,28.008,-439.035757,-439.028648,-439.027704,-439.067412,9
41406,C1OC23COC2CCC13,2.2789,73.79,-0.2482,0.0617,0.3099,0.161375,28.504,-422.99839,-422.991162,-422.990218,-423.030318,9
41407,C1OC23COC2COC13,0.9404,66.9,-0.2556,0.0596,0.3152,0.137417,26.939,-458.91922,-458.91233,-458.911386,-458.950583,9
41408,C1OC2CCC3OCC123,0.6956,73.96,-0.2487,0.0673,0.3161,0.161548,28.394,-422.999529,-422.992431,-422.991487,-423.030914,9
41409,C1CC23CCC4C(C12)N34,1.6119,80.99,-0.2283,0.0876,0.3159,0.174543,28.368,-365.971447,-365.964797,-365.963853,-366.002052,9
41410,C1CC23CCC4C(C24)C13,0.1611,84.66,-0.2433,0.0954,0.3387,0.186227,29.173,-349.923478,-349.916754,-349.91581,-349.954079,9
41411,C1CC23CCC4C2N4C13,1.778,80.77,-0.216,0.083,0.2991,0.174383,28.434,-365.959558,-365.952951,-365.952007,-365.990051,9
41412,C1CC23CCN4C(C24)C13,1.5493,81.06,-0.2329,0.0896,0.3225,0.174463,28.261,-365.960477,-365.953893,-365.952948,-365.990989,9
41413,C1CC23COC4C(C24)C13,1.6203,77.31,-0.2243,0.0907,0.315,0.162208,27.57,-385.837987,-385.831553,-385.830609,-385.868386,9
41414,C1CC23COC4C(C24)N13,2.5996,73.78,-0.2106,0.0754,0.286,0.15028,26.807,-401.868685,-401.862396,-401.861451,-401.898948,9
41415,C1CC23OCC4C(C24)C13,1.3896,77.39,-0.2271,0.0955,0.3226,0.162233,27.642,-385.843472,-385.837057,-385.836113,-385.873816,9
41416,C1CC23OCC4C2N4C13,0.4,73.45,-0.2245,0.0763,0.3008,0.150359,26.896,-401.87702,-401.87073,-401.869786,-401.907251,9
41417,C1OC23CCC4C(C24)C13,1.6203,77.01,-0.235,0.079,0.314,0.16244,27.527,-385.84284,-385.836417,-385.835473,-385.873216,9
41418,C1OC23CCC4C2N4C13,1.5069,73.19,-0.2267,0.0677,0.2944,0.150515,26.826,-401.876683,-401.870373,-401.869429,-401.906956,9
41419,C1OC23CCN4C(C24)C13,1.2281,73.41,-0.2321,0.0742,0.3063,0.15064,26.638,-401.877909,-401.871623,-401.870678,-401.908197,9
41420,C1OC23COC4C(C24)C13,1.422,69.83,-0.2348,0.0669,0.3016,0.138354,25.942,-421.754369,-421.748237,-421.747293,-421.784543,9
41421,C1OC2C3C4CCC12C34,2.0328,77.13,-0.2395,0.0762,0.3157,0.162481,27.424,-385.841846,-385.835401,-385.834457,-385.872283,9
41422,C1OC2C3C4CCC12N34,2.5745,73.5,-0.2414,0.067,0.3085,0.150795,26.599,-401.888006,-401.881664,-401.88072,-401.918392,9
41423,C1OC2C3C4COC12C34,1.9758,69.95,-0.2398,0.0689,0.3088,0.138397,25.916,-421.758239,-421.752098,-421.751154,-421.788427,9
41424,C1OC2C3C4N3CCC124,1.8723,73.51,-0.2399,0.0659,0.3058,0.150657,26.547,-401.876776,-401.870466,-401.869522,-401.907119,9
41425,C1OC2C3C4OCC12C34,1.4737,69.89,-0.2339,0.0707,0.3046,0.138428,25.828,-421.754789,-421.748638,-421.747694,-421.785017,9
41426,C1CC23CCC4C2C1C34,0.1057,85.32,-0.2722,0.1014,0.3735,0.187142,28.034,-349.937752,-349.931371,-349.930426,-349.968029,9
41427,C1CC23CCC4C2C1N34,1.5128,81.71,-0.2206,0.0995,0.3202,0.175324,27.447,-365.974426,-365.968109,-365.967164,-366.004661,9
41428,C1CC23CCN4C2C1C34,1.6335,81.45,-0.2221,0.0926,0.3148,0.17535,27.343,-365.9674,-365.961126,-365.960182,-365.997601,9
41429,C1CC23COC4C2C1C34,1.7649,77.55,-0.2346,0.0944,0.329,0.163332,26.448,-385.855202,-385.849128,-385.848184,-385.885251,9
41430,C1CC23COC4C2N1C34,2.0259,73.84,-0.2323,0.0851,0.3173,0.151404,25.792,-401.882303,-401.876334,-401.875389,-401.91227,9
41431,C1CC23OCC4C2C1C34,1.3582,77.82,-0.2302,0.1,0.3302,0.16303,26.603,-385.854664,-385.848571,-385.847626,-385.884711,9
41432,C1OC23CCN4C2C1C34,0.3312,74.03,-0.2298,0.084,0.3138,0.151192,25.883,-401.882673,-401.876691,-401.875747,-401.91264,9
41433,C1OC23COC4C2C1C34,1.8082,70.19,-0.2385,0.0935,0.332,0.139092,25.064,-421.768525,-421.762723,-421.761779,-421.798357,9
41434,C1OC2C3C4OCC13C24,0.5223,69.98,-0.2356,0.095,0.3306,0.139373,24.929,-421.770645,-421.764854,-421.76391,-421.800486,9
41435,C1CC23CCC4C2CC134,0.2548,86.33,-0.2205,0.0851,0.3056,0.185639,29.27,-349.859213,-349.852594,-349.85165,-349.889578,9
41436,C1CC23CCC4N2CC134,1.8164,82.74,-0.2006,0.0637,0.2644,0.173549,28.94,-365.881775,-365.875135,-365.874191,-365.912182,9
41437,C1CC23CC4N2CCC134,1.6877,82.55,-0.2116,0.0697,0.2814,0.17353,28.853,-365.884026,-365.877433,-365.876489,-365.914368,9
41438,C1CC23COC4C2CC134,1.5776,78.75,-0.2267,0.0695,0.2963,0.161631,27.785,-385.781045,-385.774677,-385.773733,-385.811234,9
41439,C1CC23NC4C2OCC134,2.3931,74.94,-0.2208,0.061,0.2819,0.149967,27.225,-401.815218,-401.808896,-401.807952,-401.845428,9
41440,C1CC23OC4C2CCC134,2.0192,78.57,-0.2168,0.0719,0.2887,0.160956,28.306,-385.778566,-385.772006,-385.771062,-385.80897,9
41441,C1CC23OC4C2OCC134,1.69,71.26,-0.2259,0.0558,0.2817,0.136911,26.776,-421.697473,-421.691176,-421.690232,-421.727696,9
41442,C1CC23OCC4C2CC134,1.2879,79.14,-0.2104,0.0833,0.2938,0.161474,27.838,-385.782812,-385.776434,-385.77549,-385.812986,9
41443,C1CC23OCC4C2NC134,0.5173,75.25,-0.2099,0.0753,0.2852,0.149766,27.314,-401.815722,-401.809376,-401.808432,-401.84593,9
41444,C1CC23OCC4C2OC134,1.2393,71.59,-0.2152,0.0691,0.2843,0.136635,26.925,-421.696023,-421.689689,-421.688745,-421.726254,9
41445,C1NC23COC4C2NC134,1.7502,71.5,-0.219,0.0452,0.2642,0.138415,26.68,-417.845893,-417.839651,-417.838707,-417.87605,9
41446,C1NC23COC4C2OC134,0.4834,67.72,-0.2225,0.0426,0.2651,0.12545,26.153,-437.727829,-437.721617,-437.720673,-437.758012,9
41447,C1OC23CC4C2CCC134,1.7042,78.38,-0.2337,0.0619,0.2956,0.161604,27.819,-385.769924,-385.763511,-385.762567,-385.800197,9
41448,C1OC23CC4C2COC134,1.9587,71.45,-0.222,0.0545,0.2765,0.137352,26.354,-421.690341,-421.684186,-421.683242,-421.720396,9
41449,C1OC23CC4C2OCC134,2.0603,70.96,-0.2366,0.0474,0.2839,0.137535,26.332,-421.690901,-421.684741,-421.683797,-421.720989,9
41450,C1OC23CCC4C2CC134,1.7947,78.66,-0.2311,0.0577,0.2888,0.161569,27.771,-385.77073,-385.76433,-385.763386,-385.800971,9
41451,C1OC23CCC4C2NC134,1.7994,74.77,-0.2245,0.0488,0.2733,0.150171,27.076,-401.806726,-401.800422,-401.799478,-401.836934,9
41452,C1OC23CCC4C2OC134,2.8825,71.17,-0.2272,0.0445,0.2717,0.136872,26.705,-421.684623,-421.67833,-421.677386,-421.714858,9
41453,C1OC23CCN4C2CC134,0.7223,75.26,-0.2234,0.0382,0.2616,0.149251,27.474,-401.791531,-401.785118,-401.784174,-401.821785,9
41454,C1OC23CN4C2CCC134,0.6883,75.2,-0.2202,0.0419,0.2621,0.14937,27.588,-401.793065,-401.786586,-401.785641,-401.823422,9
41455,C1OC23COC4C2CC134,0.9671,71.29,-0.2389,0.0403,0.2791,0.137609,26.227,-421.689382,-421.683247,-421.682303,-421.719444,9
41456,C1OC23COC4C2NC134,0.812,67.59,-0.2319,0.0304,0.2623,0.126117,25.549,-437.723339,-437.717297,-437.716353,-437.753369,9
41457,C1OC23COC4C2OC134,1.3015,64.08,-0.2361,0.0257,0.2617,0.112759,25.194,-457.60083,-457.594792,-457.593847,-457.630896,9
41458,C1CC23CCC=C2CC13,0.4552,89.22,-0.2158,0.0244,0.2402,0.184888,30.684,-349.928076,-349.920613,-349.919668,-349.959803,9
41459,C1CC23CCN=C2OC13,3.8721,76.29,-0.244,0.0223,0.2662,0.150093,27.942,-401.917038,-401.910099,-401.909154,-401.948241,9
41460,C1CC23OCC=C2CC13,1.225,82.89,-0.2118,0.0129,0.2247,0.160747,29.254,-385.849502,-385.842272,-385.841328,-385.881,9
41461,C1NC23CCN=C2OC13,4.5112,72.75,-0.2249,0.0147,0.2396,0.138597,27.384,-417.950485,-417.943642,-417.942697,-417.9816,9
41462,C1OC23CCC=C2CC13,1.8385,82.34,-0.2278,0.0101,0.2379,0.161038,29.031,-385.852217,-385.844996,-385.844052,-385.883847,9
41463,C1OC23CCN=C2NC13,3.1256,73.93,-0.2273,0.0109,0.2382,0.138251,27.679,-417.956479,-417.949561,-417.948617,-417.987634,9
41464,C1OC23CCN=C2OC13,3.273,69.58,-0.2421,0.0009,0.243,0.125969,26.425,-437.833063,-437.826371,-437.825427,-437.864088,9
41465,C1OC2CC3=CCCC123,1.647,81.69,-0.2269,0.0128,0.2397,0.161036,28.981,-385.84971,-385.842533,-385.841589,-385.881212,9
41466,C1OC2CC3=CCOC123,2.1001,75.21,-0.2248,0.0005,0.2253,0.13688,27.542,-421.76927,-421.762338,-421.761394,-421.800533,9
41467,C1CC23CCCC2CC13,0.1456,88.31,-0.2556,0.0832,0.3388,0.209058,31.714,-351.149405,-351.141728,-351.140783,-351.181695,9
41468,C1CC23CCCC2OC13,1.6847,81.17,-0.2357,0.0746,0.3104,0.185264,30.177,-387.080586,-387.073261,-387.072317,-387.112123,9
41469,C1CC23CCOC2CC13,1.5252,81.12,-0.2388,0.0859,0.3247,0.185122,30.199,-387.074607,-387.067206,-387.066261,-387.106435,9
41470,C1CC23CCOC2CN13,1.4869,77.49,-0.2122,0.0757,0.2878,0.173506,29.287,-403.11127,-403.104024,-403.10308,-403.143013,9
41471,C1CC23COCC2CC13,1.463,81.3,-0.2454,0.0839,0.3293,0.185288,30.021,-387.071326,-387.063959,-387.063015,-387.103059,9
41472,C1CC23COCC2OC13,2.1598,74.2,-0.2435,0.0649,0.3084,0.161421,28.452,-422.996149,-422.989072,-422.988127,-423.027556,9
41473,C1CC23OCCC2CC13,1.1864,81.29,-0.2305,0.0829,0.3134,0.185339,30.132,-387.078362,-387.071052,-387.070108,-387.109952,9
41474,C1CC23OCCC2OC13,0.6206,74.18,-0.2339,0.0676,0.3014,0.161427,28.616,-423.003416,-422.996369,-422.995425,-423.034749,9
41475,C1CC23OCOC2CC13,1.2861,74.01,-0.2456,0.0787,0.3243,0.161345,28.563,-423.002631,-422.995537,-422.994593,-423.034167,9
41476,C1NC23COCC2OC13,1.9419,70.62,-0.2271,0.0617,0.2888,0.150001,27.893,-439.031443,-439.024462,-439.023518,-439.062768,9
41477,C1OC23CCCC2CC13,1.5282,81.16,-0.2286,0.0687,0.2973,0.185114,30.204,-387.074681,-387.067239,-387.066295,-387.10671,9
41478,C1OC23CCCC2OC13,1.3682,73.96,-0.2358,0.0517,0.2876,0.161216,28.679,-422.997594,-422.990445,-422.989501,-423.029176,9
41479,C1OC23CCOC2CC13,1.837,73.85,-0.2347,0.0653,0.3001,0.161262,28.615,-422.996531,-422.989398,-422.988454,-423.028082,9
41480,C1OC23COCC2CC13,1.6035,74.01,-0.2367,0.0646,0.3013,0.161519,28.421,-422.992841,-422.985759,-422.984815,-423.024301,9
41481,C1OC23COCC2NC13,1.0784,70.55,-0.2284,0.0646,0.293,0.150038,27.907,-439.031553,-439.024574,-439.023629,-439.06288,9
41482,C1OC23COCC2OC13,0.6328,67.03,-0.2435,0.0499,0.2933,0.137504,26.887,-458.914053,-458.907263,-458.906319,-458.945197,9
41483,C1C2CCCC22COC12,1.96,81.08,-0.2366,0.0635,0.3002,0.185258,30.041,-387.071927,-387.064542,-387.063598,-387.103799,9
41484,C1OC2CC3CCOC123,2.2572,74.07,-0.243,0.0657,0.3086,0.161544,28.442,-422.997394,-422.990347,-422.989403,-423.0288,9
41485,C1OC2CC3COCC123,1.1867,74.11,-0.2438,0.0668,0.3106,0.161566,28.294,-422.99171,-422.984632,-422.983688,-423.0232,9
41486,C1OC2CC3OCCC123,1.6839,74.0,-0.2442,0.0658,0.3099,0.161334,28.501,-422.995379,-422.988268,-422.987324,-423.026897,9
41487,C1OC2CC3OCOC123,0.7639,66.96,-0.253,0.0594,0.3124,0.137431,26.92,-458.920443,-458.913596,-458.912651,-458.951783,9
41488,C1OC2CN3CCCC123,2.4932,77.88,-0.2115,0.0708,0.2823,0.173522,29.253,-403.110262,-403.103082,-403.102138,-403.141687,9
41489,C1CCC2=C(C1)CCC2,0.1856,91.87,-0.2132,0.0393,0.2525,0.209713,32.385,-351.206163,-351.198093,-351.197149,-351.238661,9
41490,C1CC2=C(C1)COCC2,1.301,84.78,-0.2218,0.0319,0.2536,0.185773,30.799,-387.12043,-387.112598,-387.111654,-387.152782,9
41491,C1CCC2=C(C1)COC2,2.0704,84.61,-0.2183,0.029,0.2472,0.185665,30.77,-387.122505,-387.114609,-387.113665,-387.155001,9
41492,C1COCC2=C1COC2,1.1887,77.63,-0.2265,0.021,0.2475,0.161617,29.216,-423.035423,-423.027744,-423.0268,-423.067816,9
41493,C1CC2=CC3CC(C3)C12,0.4506,88.04,-0.2187,0.0208,0.2395,0.18643,29.443,-349.929954,-349.923172,-349.922227,-349.960624,9
41494,C1CC2=CC3CC(O3)C12,2.0207,80.36,-0.2243,0.0078,0.2321,0.162286,28.047,-385.849867,-385.84327,-385.842326,-385.880477,9
41495,C1NC2=NC3CN(C3)C12,1.2737,76.04,-0.2067,0.0113,0.218,0.152237,26.883,-398.062004,-398.055688,-398.054743,-398.092293,9
41496,C1OC2=NC3CC(C3)C12,3.726,75.08,-0.2382,0.0123,0.2505,0.151408,26.794,-401.913026,-401.906678,-401.905734,-401.943428,9
41497,C1OC2=NC3CN(C3)C12,2.3565,71.49,-0.2177,0.0009,0.2186,0.139615,26.002,-417.936253,-417.930054,-417.929109,-417.966512,9
41498,C1C2CC1C1OCC1=C2,1.4871,80.33,-0.2319,0.0053,0.2372,0.162545,27.813,-385.844151,-385.83758,-385.836636,-385.87473,9
41499,C1OC2C3CC(O3)C=C12,1.6565,72.73,-0.2338,-0.0066,0.2272,0.138364,26.415,-421.7624,-421.756014,-421.75507,-421.792924,9
41500,C1CC2=CC=CC=CC12,0.6698,92.24,-0.2013,-0.0327,0.1686,0.16182,29.634,-348.763534,-348.7562,-348.755256,-348.795323,9
41501,C1OC2C=CC=CC=C12,1.469,84.03,-0.2152,-0.0419,0.1733,0.137987,27.931,-384.681521,-384.674539,-384.673595,-384.712771,9
41502,C1CC2=CC=CCCC12,0.7216,93.75,-0.203,-0.0163,0.1866,0.185478,31.308,-349.964236,-349.956491,-349.955546,-349.996359,9
41503,C1CC2=CC=CCOC12,0.79,86.86,-0.211,-0.0249,0.1861,0.161205,29.826,-385.881236,-385.873753,-385.872809,-385.913131,9
41504,C1OC2CCC=CC=C12,1.3696,85.45,-0.2149,-0.0258,0.1891,0.161664,29.599,-385.882864,-385.875421,-385.874477,-385.914656,9
41505,C1CC2=CCC=CCC12,0.1287,91.0,-0.2252,0.0238,0.249,0.184874,31.592,-349.95619,-349.948268,-349.947324,-349.988677,9
41506,C1CC2=CCN=COC12,2.1371,80.1,-0.2371,0.007,0.2441,0.149418,29.128,-401.936705,-401.929141,-401.928196,-401.969008,9
41507,C1OC2=NCC=CCC12,3.382,78.64,-0.237,0.0171,0.2541,0.150381,28.661,-401.948044,-401.940683,-401.939739,-401.979923,9
41508,C1OC2CC=CCC=C12,1.9029,83.12,-0.2331,0.0146,0.2477,0.161201,29.827,-385.876211,-385.868622,-385.867678,-385.908308,9
41509,C1CC2=CCCC3C1C23,0.4612,87.12,-0.2275,0.0145,0.242,0.186984,29.52,-349.947502,-349.940678,-349.939734,-349.978209,9
41510,C1CC2=CCOC3C1C23,1.1045,79.97,-0.2326,-0.0008,0.2318,0.162816,28.007,-385.861425,-385.854834,-385.85389,-385.892005,9
41511,C1NC2=NCCN3C1C23,2.1798,75.22,-0.2167,-0.0145,0.2022,0.152021,26.974,-398.068276,-398.061919,-398.060975,-398.098623,9
41512,C1OC2=NCCC3C1C23,3.4647,74.74,-0.2437,-0.0039,0.2398,0.151382,26.998,-401.921061,-401.914608,-401.913664,-401.951616,9
41513,C1OC2=NCCC3C1N23,3.7983,71.18,-0.2469,0.0049,0.2518,0.140009,25.887,-417.971888,-417.965612,-417.964668,-418.002314,9
41514,C1OC2=NCCN3C1C23,2.2239,71.57,-0.2331,-0.0116,0.2215,0.139129,26.284,-417.951474,-417.945136,-417.944192,-417.981912,9
41515,C1OC2C3CCC=C1C23,1.2403,79.86,-0.2311,-0.0008,0.2304,0.162891,27.979,-385.860191,-385.85359,-385.852645,-385.890795,9
41516,C1OC2C3OCC=C1C23,2.1163,72.85,-0.2233,-0.0161,0.2072,0.138569,26.519,-421.769956,-421.763571,-421.762627,-421.800443,9
41517,C1CC2=CCCC=CC12,0.0896,90.64,-0.2266,0.0203,0.2468,0.185024,31.539,-349.955729,-349.947963,-349.947019,-349.987731,9
41518,C1CC2=CCOC=NC12,1.7756,79.8,-0.2341,0.0054,0.2396,0.149346,29.11,-401.935221,-401.92773,-401.926786,-401.967217,9
41519,C1CN2C1=NCCN=C2,2.9179,80.68,-0.2237,-0.0092,0.2146,0.150968,28.626,-398.13577,-398.128309,-398.127364,-398.167783,9
41520,C1OC2=NCCC=CC12,3.3783,77.99,-0.2296,0.0006,0.2303,0.150231,28.785,-401.945125,-401.937855,-401.93691,-401.976685,9
41521,C1OC2C=CCCC=C12,1.9415,82.35,-0.2335,0.0097,0.2432,0.161032,29.913,-385.87297,-385.865476,-385.864532,-385.904715,9
41522,C1CC=C2CCC=C2C1,0.1563,94.31,-0.1979,-0.0018,0.1961,0.186196,30.832,-350.003775,-349.996113,-349.995169,-350.035978,9
41523,C1COC2=NCCC2=C1,3.6341,81.71,-0.2289,-0.0243,0.2046,0.15123,28.14,-401.98544,-401.978278,-401.977333,-402.017092,9
41524,C1CC2=CCOCC2=C1,1.4767,87.02,-0.2067,-0.0096,0.1971,0.162039,29.32,-385.915593,-385.908125,-385.907181,-385.947731,9
41525,C1CC2=CCOC2=NC1,3.7714,81.63,-0.2282,-0.0242,0.204,0.151216,28.032,-401.989387,-401.982354,-401.981409,-402.020708,9
41526,C1CC2=CCCCCC12,0.2401,92.25,-0.2247,0.0288,0.2535,0.208932,33.005,-351.164115,-351.155991,-351.155047,-351.19647,9
41527,C1CC2=CCCCOC12,1.2006,85.65,-0.225,0.0208,0.2457,0.184752,31.536,-387.081623,-387.073667,-387.072723,-387.114197,9
41528,C1CC2=CCCOCC12,1.3193,85.26,-0.2336,0.0211,0.2548,0.184986,31.454,-387.079495,-387.071613,-387.070668,-387.111706,9
41529,C1CC2=CCOCCC12,1.2262,85.48,-0.2293,0.0235,0.2528,0.184836,31.399,-387.080777,-387.072915,-387.071971,-387.113001,9
41530,C1CC2=CCOCOC12,0.8243,78.68,-0.2357,0.0146,0.2504,0.161004,29.749,-423.008054,-423.00054,-422.999595,-423.039864,9
41531,C1NC2=NCCCOC12,1.4008,77.87,-0.2209,0.03,0.2509,0.162542,29.792,-419.192666,-419.185116,-419.184172,-419.224537,9
41532,C1OC2=NCCCCC12,3.611,79.8,-0.2396,0.0305,0.2701,0.174384,30.165,-403.15404,-403.146271,-403.145327,-403.186621,9
41533,C1OC2=NCCCNC12,3.8197,76.67,-0.2274,0.0228,0.2502,0.162812,29.752,-419.191102,-419.183453,-419.182509,-419.223333,9
41534,C1OC2=NCCCOC12,2.6466,73.08,-0.247,0.0178,0.2648,0.149929,28.805,-439.069505,-439.061945,-439.061001,-439.101888,9
41535,C1OC2=NCCOCC12,3.4363,73.29,-0.241,0.0225,0.2635,0.150332,28.581,-439.068529,-439.061083,-439.060139,-439.100602,9
41536,C1OC2CCCCC=C12,1.8857,84.39,-0.2307,0.0194,0.2501,0.1852,31.297,-387.083386,-387.075525,-387.07458,-387.115578,9
41537,C1OC2CCOCC=C12,1.8835,77.56,-0.2325,0.0115,0.2439,0.16098,29.726,-422.998793,-422.99105,-422.990106,-423.031512,9
41538,C1OC2COCCC=C12,2.0262,77.76,-0.2338,0.0122,0.246,0.160963,29.81,-422.996035,-422.988315,-422.987371,-423.028386,9
41539,C1CC2C1C1C3CC1C23,0.179,85.15,-0.2727,0.0948,0.3675,0.186623,28.014,-349.907661,-349.901214,-349.90027,-349.938212,9
41540,C1CC2C1C1C3OC1C23,2.1873,76.97,-0.226,0.0769,0.3028,0.162022,27.003,-385.816952,-385.810592,-385.809648,-385.847586,9
41541,C1CN2C1C1C3OC1C23,2.0619,73.59,-0.2133,0.0693,0.2826,0.150374,26.125,-401.853756,-401.847563,-401.846619,-401.884189,9
41542,C1OC2C1C1C3CC1C23,1.7577,77.8,-0.2419,0.0822,0.3241,0.163014,26.196,-385.829789,-385.823662,-385.822718,-385.860083,9
41543,C1OC2C1C1C3CN1C23,1.3586,74.04,-0.2323,0.0646,0.2969,0.151298,25.487,-401.85647,-401.850426,-401.849482,-401.886721,9
41544,C1OC2C1C1C3OC1C23,2.1509,69.77,-0.2309,0.0706,0.3015,0.138367,25.189,-421.738061,-421.732029,-421.731085,-421.768392,9
41545,C1OC2C1N1C3CC1C23,1.2784,74.25,-0.2365,0.0731,0.3095,0.150918,25.645,-401.861327,-401.855298,-401.854353,-401.891504,9
41546,C1CC2C1C1C3CC2C13,0.3156,83.55,-0.2469,0.0832,0.33,0.18702,28.369,-349.919418,-349.913012,-349.912068,-349.949734,9
41547,C1CC2C1C1C3OC2C13,1.6325,76.36,-0.2245,0.0783,0.3028,0.162493,27.03,-385.840364,-385.834105,-385.83316,-385.870683,9
41548,C1CN2C3C4OC(C34)C12,0.9267,73.25,-0.1959,0.0732,0.2692,0.150848,26.022,-401.877685,-401.871608,-401.870664,-401.907825,9
41549,C1OC2C1C1C3CC2C13,1.8786,76.25,-0.2383,0.0763,0.3146,0.163166,26.66,-385.843119,-385.836927,-385.835983,-385.8734,9
41550,C1OC2C1C1C3CC2N13,1.3159,72.31,-0.2368,0.0613,0.2981,0.151625,25.796,-401.886842,-401.880727,-401.879783,-401.91713,9
41551,C1OC2C1C1C3OC2C13,3.1041,69.07,-0.2314,0.0599,0.2913,0.138735,25.241,-421.758135,-421.752187,-421.751242,-421.788222,9
41552,C1OC2C3C4C(CN34)C12,2.3028,72.76,-0.2286,0.0709,0.2995,0.151233,25.931,-401.883327,-401.877116,-401.876172,-401.913745,9
41553,C1OC2C3C4CC(C12)N34,1.1632,72.54,-0.2388,0.0654,0.3042,0.151586,25.796,-401.886645,-401.880561,-401.879617,-401.916841,9
41554,C1OC2C3C4CC(C34)C12,1.921,76.51,-0.2391,0.0824,0.3215,0.16315,26.646,-385.842925,-385.836758,-385.835813,-385.873144,9
41555,C1OC2C3C4CN(C34)C12,1.1187,73.21,-0.2241,0.0771,0.3013,0.151349,25.814,-401.872651,-401.866654,-401.865709,-401.902697,9
41556,C1OC2C3C4OC(C34)C12,2.7603,69.28,-0.2287,0.0706,0.2992,0.138704,25.245,-421.760382,-421.754413,-421.753469,-421.790518,9
41557,C1OC2C3CC4C3N4C12,0.9494,72.75,-0.2398,0.0676,0.3074,0.151254,25.803,-401.880477,-401.874444,-401.8735,-401.910608,9
41558,C1CC2C1C1CC2C=C1,0.1689,84.33,-0.2332,0.0199,0.2532,0.18718,28.66,-349.949639,-349.943153,-349.942209,-349.980027,9
41559,C1CC2C1C1OC2C=C1,1.5508,76.51,-0.2427,0.0083,0.251,0.162984,27.326,-385.869391,-385.863079,-385.862135,-385.899726,9
41560,C1OC2C1C1CC2C=C1,1.6811,77.12,-0.236,0.017,0.253,0.163416,26.888,-385.873063,-385.866868,-385.865924,-385.903237,9
41561,C1OC2C1C1OC2C=C1,1.2378,69.38,-0.2446,0.0044,0.249,0.139254,25.514,-421.791415,-421.785415,-421.784471,-421.821512,9
41562,C1CC2C1C1CC=CC21,0.1627,85.36,-0.2318,0.0257,0.2575,0.186079,29.374,-349.938096,-349.931152,-349.930208,-349.9692,9
41563,C1CC2C1C1OC=NC21,1.5495,73.11,-0.2425,0.0176,0.2601,0.151178,26.582,-401.932135,-401.925614,-401.92467,-401.963156,9
41564,C1OC2C1C1C=CCC21,1.5301,78.48,-0.2331,0.0233,0.2564,0.162376,27.58,-385.862739,-385.856054,-385.85511,-385.893758,9
41565,C1OC2C1C1CC=CC21,1.7325,78.12,-0.2296,0.0255,0.255,0.162326,27.591,-385.860929,-385.854253,-385.853309,-385.891891,9
41566,C1OC2C1C1N=COC21,1.9625,66.38,-0.2402,0.0144,0.2545,0.12736,24.776,-437.85167,-437.84547,-437.844526,-437.882313,9
41567,C1OC2C1C1OC=NC21,2.8494,66.31,-0.2425,0.0151,0.2577,0.12716,24.871,-437.851177,-437.84491,-437.843965,-437.882032,9
41568,C1OC2C1N1C=NCC21,2.6272,71.0,-0.2241,0.0094,0.2335,0.139443,25.661,-417.96216,-417.955704,-417.95476,-417.993102,9
41569,C1OC2C1N1CC=CC21,0.8308,75.03,-0.2117,0.0179,0.2296,0.150465,26.76,-401.897877,-401.891336,-401.890392,-401.928718,9
41570,C1CC2C1C1CCC2C1,0.1367,86.6,-0.2697,0.0762,0.3458,0.2113,30.042,-351.164052,-351.15716,-351.156216,-351.195188,9
41571,C1CC2C1C1CCC2O1,1.4225,79.0,-0.2488,0.0735,0.3223,0.187266,28.651,-387.089588,-387.082836,-387.081892,-387.120938,9
41572,C1CC2C1C1COC2C1,1.564,79.8,-0.2368,0.0778,0.3146,0.187174,28.522,-387.08764,-387.081032,-387.080088,-387.118364,9
41573,C1CC2C1C1COC2O1,1.7317,72.09,-0.2519,0.0758,0.3277,0.163416,26.928,-423.016459,-423.010083,-423.009138,-423.047109,9
41574,C1OC2C1C1CC2CO1,2.131,72.59,-0.2435,0.0802,0.3237,0.163534,26.732,-423.012612,-423.006322,-423.005378,-423.04302,9
41575,C1OC2C1C1CCC2C1,1.7335,79.44,-0.2422,0.0801,0.3223,0.187654,28.244,-387.090037,-387.083469,-387.082525,-387.120749,9
41576,C1OC2C1C1CCC2O1,1.2146,71.96,-0.2467,0.0745,0.3211,0.163679,26.802,-423.014105,-423.007732,-423.006788,-423.044773,9
41577,C1OC2C1C1COC2C1,3.0591,72.74,-0.2356,0.0776,0.3131,0.163247,26.767,-423.006365,-422.999973,-422.999029,-423.037099,9
41578,C1OC2C1C1COC2O1,2.5398,65.11,-0.2488,0.0686,0.3175,0.139396,25.201,-458.934006,-458.92784,-458.926896,-458.964675,9
41579,C1OC2C1C1OCC2O1,1.0209,65.0,-0.2544,0.0674,0.3218,0.139654,25.157,-458.939818,-458.93376,-458.932816,-458.970139,9
41580,C1CC2C1C1CCC=C21,0.3909,88.15,-0.221,0.0189,0.2399,0.185319,30.043,-349.922315,-349.915039,-349.914095,-349.953924,9
41581,C1CC2C1C1OCC=C21,1.41,80.73,-0.2269,0.0023,0.2292,0.161434,28.349,-385.839678,-385.832685,-385.831741,-385.870999,9
41582,C1OC2C1C1=CCCC21,1.3337,81.19,-0.2268,0.0093,0.2361,0.161615,28.209,-385.843542,-385.836601,-385.835656,-385.874825,9
41583,C1OC2C1C1=CCOC21,2.6039,74.16,-0.2261,-0.0053,0.2208,0.137448,26.615,-421.75557,-421.748804,-421.74786,-421.786852,9
41584,C1OC2C1C1CCC=C21,1.6882,80.8,-0.2289,0.0053,0.2342,0.161618,28.254,-385.840624,-385.833634,-385.83269,-385.872056,9
41585,C1OC2C1C1OCC=C21,0.7094,73.48,-0.2355,-0.0105,0.225,0.137675,26.594,-421.757161,-421.75043,-421.749486,-421.788362,9
41586,C1OC2C1N1CCN=C21,3.5759,73.05,-0.2219,0.0098,0.2317,0.138998,26.295,-417.95407,-417.947358,-417.946414,-417.985277,9
41587,C1CC2C1C1CCCC21,0.1361,87.44,-0.2522,0.0729,0.3251,0.209877,31.03,-351.14083,-351.133446,-351.132502,-351.172705,9
41588,C1CC2C1C1CCOC21,1.4613,79.62,-0.2359,0.0715,0.3074,0.186091,29.406,-387.066427,-387.059295,-387.058351,-387.097857,9
41589,C1CC2C1C1COCC21,1.4597,80.01,-0.2423,0.0744,0.3167,0.186136,29.234,-387.064973,-387.057913,-387.056969,-387.096442,9
41590,C1CC2C1C1OCOC21,1.1788,72.57,-0.2452,0.0686,0.3139,0.162097,27.805,-422.992596,-422.985605,-422.984661,-423.024141,9
41591,C1CN2C1C1OCCC21,1.0103,76.31,-0.2088,0.0765,0.2853,0.174612,28.422,-403.101585,-403.094677,-403.093733,-403.132736,9
41592,C1OC2C1C1CCCC21,1.6728,80.45,-0.2408,0.0692,0.31,0.186261,29.176,-387.066866,-387.059773,-387.058829,-387.098598,9
41593,C1OC2C1C1CCOC21,2.7465,72.75,-0.2281,0.0613,0.2894,0.162479,27.531,-422.987217,-422.980443,-422.979499,-423.018363,9
41594,C1OC2C1C1COCC21,2.62,73.05,-0.2403,0.0674,0.3077,0.162461,27.45,-422.988522,-422.981769,-422.980825,-423.019593,9
41595,C1OC2C1C1OCCC21,1.3815,72.81,-0.2418,0.0673,0.3091,0.162364,27.631,-422.991544,-422.984695,-422.983751,-423.022772,9
41596,C1OC2C1C1OCOC21,2.0881,65.8,-0.2394,0.0549,0.2943,0.138378,25.997,-458.9131,-458.906503,-458.905559,-458.944183,9
41597,C1OC2C1N1CCCC21,0.6036,76.85,-0.2076,0.07,0.2777,0.174627,28.345,-403.105917,-403.098998,-403.098054,-403.137121,9
41598,C1CC2C1C21CC=CC1,0.2161,86.97,-0.2313,0.0326,0.2639,0.18459,30.865,-349.936285,-349.928643,-349.927699,-349.969043,9
41599,C1CC2C1C21CN=CO1,2.0444,75.4,-0.2329,0.0243,0.2572,0.149608,28.253,-401.926469,-401.91927,-401.918325,-401.958367,9
41600,C1OC2C1C21CC=CC1,1.5965,79.78,-0.2286,0.0274,0.256,0.160676,29.233,-385.852005,-385.844702,-385.843757,-385.883904,9
41601,C1OC2C1C21CN=CO1,2.1395,68.4,-0.2303,0.0172,0.2475,0.125489,26.671,-437.838626,-437.831672,-437.830727,-437.870391,9
41602,C1CC2C1C21CCC=C1,0.2096,89.13,-0.2153,0.0301,0.2455,0.184781,30.983,-349.93835,-349.930625,-349.929681,-349.971016,9
41603,C1CC2C1C21COC=N1,1.4675,76.52,-0.2272,0.0219,0.2491,0.149893,28.154,-401.92887,-401.921708,-401.920764,-401.960637,9
41604,C1CC2C1C21OCC=C1,1.2803,82.85,-0.2093,0.0169,0.2262,0.160597,29.476,-385.860036,-385.852624,-385.85168,-385.891983,9
41605,C1OC2C1C21CCC=C1,1.4579,82.01,-0.2118,0.021,0.2328,0.160791,29.381,-385.853377,-385.845982,-385.845037,-385.885389,9
41606,C1OC2C1C21COC=N1,1.2169,69.53,-0.224,0.0134,0.2374,0.125823,26.55,-437.84289,-437.835976,-437.835032,-437.874524,9
41607,C1OC2C1C21OCC=C1,2.6716,76.01,-0.2061,0.0086,0.2148,0.136362,27.942,-421.770179,-421.762995,-421.762051,-421.802037,9
41608,C1CC2C1C21CCCC1,0.1315,89.0,-0.2441,0.0891,0.3332,0.208705,32.399,-351.143497,-351.135539,-351.134594,-351.176183,9
41609,C1CC2C1C21CCCO1,1.2283,82.1,-0.2227,0.0848,0.3075,0.18456,30.989,-387.064165,-387.056376,-387.055432,-387.096959,9
41610,C1CC2C1C21CCOC1,1.5302,81.75,-0.2471,0.0862,0.3332,0.184833,30.723,-387.061258,-387.053502,-387.052558,-387.093915,9
41611,C1CC2C1C21COCO1,1.5427,74.61,-0.2404,0.0806,0.321,0.160674,29.294,-422.985114,-422.977511,-422.976567,-423.017837,9
41612,C1CN2C1C21CCOC1,2.6545,78.17,-0.2312,0.0787,0.3098,0.17323,29.891,-403.101358,-403.093791,-403.092847,-403.133656,9
41613,C1OC2C1C21CCCC1,1.6313,81.84,-0.2264,0.0793,0.3057,0.184635,30.811,-387.059165,-387.051396,-387.050452,-387.092173,9
41614,C1OC2C1C21CCCO1,1.397,75.03,-0.2105,0.0768,0.2873,0.160375,29.516,-422.978324,-422.970705,-422.96976,-423.010944,9
41615,C1OC2C1C21CCOC1,1.9618,74.71,-0.2352,0.0747,0.3099,0.160821,29.115,-422.976247,-422.968711,-422.967767,-423.008776,9
41616,C1OC2C1C21COCO1,1.8865,67.61,-0.2257,0.0668,0.2925,0.13652,27.758,-458.897819,-458.890453,-458.889508,-458.930568,9
41617,C1CC2=CC3COC3C12,1.153,81.52,-0.2277,0.0155,0.2432,0.162051,28.045,-385.851806,-385.84496,-385.844016,-385.882913,9
41618,C1CC2=CC3OCC3C12,2.1303,80.73,-0.2339,0.0121,0.246,0.16201,28.165,-385.850032,-385.843132,-385.842188,-385.881298,9
41619,C1CC2C1C=C1CCC21,0.4332,88.54,-0.2207,0.0235,0.2442,0.18555,29.988,-349.928313,-349.92112,-349.920176,-349.959737,9
41620,C1CC2C1C=C1COC21,1.3798,80.78,-0.2352,0.0054,0.2405,0.16188,28.222,-385.842037,-385.83513,-385.834185,-385.873235,9
41621,C1CC2C1N=C1OCC21,3.526,75.51,-0.2455,0.0178,0.2633,0.150608,27.291,-401.912252,-401.905554,-401.904609,-401.943271,9
41622,C1NC2=NC3COC3C12,1.3155,72.93,-0.2313,0.0176,0.2489,0.139523,26.341,-417.96027,-417.953742,-417.952797,-417.991118,9
41623,C1OC2C1C=C1COC21,2.8319,73.96,-0.2391,-0.0027,0.2364,0.137907,26.469,-421.75789,-421.751206,-421.750262,-421.789015,9
41624,C1OC2C1N=C1OCC21,2.7825,68.58,-0.2523,0.0082,0.2605,0.126878,25.446,-437.83362,-437.827223,-437.826279,-437.864415,9
41625,C1OC2C=C3COC3C12,1.4908,73.12,-0.2468,-0.0053,0.2415,0.138208,26.485,-421.762437,-421.7558,-421.754856,-421.793484,9
41626,C1CC2C1CC1CCC21,0.2181,86.91,-0.2726,0.0698,0.3425,0.20977,31.086,-351.145163,-351.137711,-351.136767,-351.177168,9
41627,C1CC2C1CC1COC21,1.6877,80.11,-0.2428,0.0685,0.3113,0.186131,29.28,-387.072956,-387.065805,-387.06486,-387.104535,9
41628,C1CC2C1CC1OCC21,1.6855,80.09,-0.2427,0.0701,0.3128,0.186348,29.175,-387.072219,-387.065197,-387.064253,-387.103524,9
41629,C1CC2C1OC1CCC21,1.4048,80.07,-0.2348,0.0699,0.3047,0.185536,29.697,-387.073515,-387.066231,-387.065287,-387.105751,9
41630,C1CC2C1OC1COC21,0.9211,73.24,-0.2453,0.0659,0.3112,0.161939,27.877,-422.998833,-422.991919,-422.990975,-423.030273,9
41631,C1OC2C1CC1COC21,3.3302,72.78,-0.2372,0.0483,0.2855,0.162104,27.57,-422.989162,-422.982153,-422.981209,-423.021083,9
41632,C1OC2C1CC1OCC21,2.2684,72.97,-0.2462,0.0626,0.3087,0.162388,27.509,-422.997501,-422.990649,-422.989704,-423.028896,9
41633,C1OC2C1NC1COC21,3.6877,69.54,-0.2297,0.0474,0.2771,0.150587,27.186,-439.032673,-439.025737,-439.024793,-439.064875,9
41634,C1OC2C1OC1COC21,2.0996,66.16,-0.249,0.0401,0.2892,0.13781,26.174,-458.913339,-458.90655,-458.905606,-458.945246,9
41635,C1OC2CC3OCC3C12,2.9747,73.33,-0.238,0.0639,0.3019,0.162037,27.58,-422.993761,-422.986732,-422.985788,-423.026317,9
41636,C1CC2C3C4C(N24)C3=C1,1.2393,80.3,-0.2181,-0.0126,0.2055,0.150536,26.828,-364.712696,-364.706548,-364.705604,-364.742679,9
41637,C1CC2C3C4C2C(=N1)N34,3.8138,74.7,-0.2255,-0.0164,0.209,0.139216,25.539,-380.775644,-380.769764,-380.76882,-380.805438,9
41638,C1CC2C3C4C3C(=C1)C24,0.8814,83.84,-0.2071,0.0036,0.2107,0.162304,27.58,-348.674759,-348.668544,-348.6676,-348.70477,9
41639,C1CC2C3C4N3C2C4=C1,2.1566,79.47,-0.2137,-0.0115,0.2021,0.150918,26.502,-364.721605,-364.715517,-364.714573,-364.751581,9
41640,C1CN2C3C4C3C(=C1)C24,0.6918,80.28,-0.201,-0.0071,0.1939,0.150125,26.996,-364.702966,-364.696839,-364.695894,-364.732889,9
41641,C1OC2C3C4C3C(=C1)C24,1.1888,76.52,-0.2192,-0.0128,0.2064,0.138286,26.074,-384.592469,-384.586504,-384.58556,-384.622305,9
41642,C1OC2C3C4N3C2C4=C1,1.2212,72.28,-0.2273,-0.0284,0.1989,0.126743,25.059,-400.636655,-400.630802,-400.629858,-400.666466,9
41643,C1CC2C3C4C(C1)C2N34,1.9836,79.63,-0.2358,0.0754,0.3112,0.175904,27.296,-365.976701,-365.970417,-365.969473,-366.006931,9
41644,C1CC2C3C4C(C3O1)N24,0.9818,72.75,-0.2338,0.0901,0.3239,0.151655,25.892,-401.890108,-401.88409,-401.883146,-401.920125,9
41645,C1CC2C3C4C(O1)C2N34,1.8452,72.43,-0.2439,0.0726,0.3165,0.152046,25.725,-401.897232,-401.891238,-401.890294,-401.927251,9
41646,C1CC2C3C4C2C(C1)N34,1.6726,80.01,-0.2309,0.0871,0.318,0.175461,27.488,-365.968021,-365.961708,-365.960764,-365.998254,9
41647,C1CC2C3C4C3C2C4C1,0.1153,83.77,-0.2394,0.0919,0.3313,0.187197,28.327,-349.927434,-349.921034,-349.92009,-349.957694,9
41648,C1CC2C3C4C3C2C4O1,1.4567,76.48,-0.2369,0.0962,0.3331,0.163458,26.72,-385.850446,-385.844342,-385.843397,-385.880493,9
41649,C1CN2C3C4C3C2C4O1,0.9852,73.09,-0.2041,0.0915,0.2957,0.151387,26.016,-401.881912,-401.875923,-401.874979,-401.911863,9
41650,C1OC2C3C4C(O1)C2N34,0.9681,64.89,-0.2621,0.067,0.3291,0.128372,24.001,-437.822142,-437.816489,-437.815545,-437.851908,9
41651,C1OC2C3C4C3C2C4O1,2.0047,68.81,-0.2486,0.0983,0.347,0.139912,24.957,-421.777896,-421.772139,-421.771195,-421.807687,9
41652,C1OCC2C3C4C(C13)N24,2.4766,73.27,-0.2361,0.0872,0.3234,0.151349,25.867,-401.883336,-401.877263,-401.876319,-401.913433,9
41653,C1OCC2C3C4C1C2N34,1.1351,72.93,-0.236,0.0742,0.3103,0.151814,25.687,-401.892478,-401.886441,-401.885497,-401.922565,9
41654,C1OCC2C3C4C3C2C14,1.3878,76.98,-0.2418,0.0942,0.336,0.163145,26.706,-385.843907,-385.837753,-385.836809,-385.874025,9
41655,C1OCC2C3C4C3N2C14,1.2107,73.43,-0.2263,0.091,0.3173,0.151317,25.961,-401.876093,-401.870035,-401.869091,-401.906153,9
41656,C1CC2C3C4C1C2CN34,1.7584,79.17,-0.2348,0.089,0.3238,0.177128,26.176,-366.023912,-366.018027,-366.017083,-366.053762,9
41657,C1CC2C3C4CC2C1C34,0.0251,83.08,-0.2552,0.0924,0.3476,0.188726,27.131,-349.984204,-349.978193,-349.977249,-350.014108,9
41658,C1CC2C3C4OC2C1C34,1.5118,75.13,-0.2283,0.0912,0.3195,0.164737,25.632,-385.901673,-385.895908,-385.894963,-385.931468,9
41659,C1CC2C3CC4C(C13)N24,1.6041,79.55,-0.2327,0.0916,0.3243,0.176996,26.273,-366.027044,-366.02115,-366.020206,-366.056876,9
41660,C1OC2C3C4C1C2CN34,1.4388,71.89,-0.2329,0.0918,0.3247,0.152991,24.689,-401.940559,-401.934932,-401.933988,-401.970221,9
41661,C1OC2C3C4CC2C1C34,1.6472,75.81,-0.2301,0.0938,0.3239,0.164727,25.583,-385.902878,-385.897143,-385.896199,-385.932581,9
41662,C1OC2C3C4CC2C1N34,1.9384,72.29,-0.2406,0.0935,0.3341,0.152933,24.746,-401.944215,-401.938591,-401.937647,-401.973852,9
41663,C1OC2C3C4OC2C1C34,1.3529,68.01,-0.2228,0.0918,0.3146,0.14056,24.141,-421.818617,-421.813115,-421.812171,-421.848216,9
41664,C1CC2C3C=CC(=C1)C23,0.6903,86.59,-0.1954,-0.0109,0.1845,0.162856,28.177,-348.729913,-348.72341,-348.722466,-348.760279,9
41665,C1OC2C3C=CC(=C1)C23,0.8612,79.75,-0.2,-0.0222,0.1778,0.138497,26.769,-384.642173,-384.635884,-384.634939,-384.672419,9
41666,C1CC2C3C=CC(C1)C23,0.2616,85.01,-0.2221,0.0209,0.2429,0.187341,29.302,-349.966228,-349.959408,-349.958464,-349.997034,9
41667,C1CC2C3C=CC(O1)C23,1.5642,78.01,-0.23,0.0086,0.2386,0.163151,27.889,-385.884215,-385.877623,-385.876679,-385.914838,9
41668,C1CC2C=CC3C(O1)C23,1.3579,78.18,-0.2239,0.0213,0.2452,0.163238,27.684,-385.883994,-385.87743,-385.876486,-385.914649,9
41669,C1CN2C3C=CC(O1)C23,0.963,74.57,-0.2273,-0.0071,0.2202,0.151211,27.038,-401.91804,-401.911595,-401.910651,-401.948518,9
41670,C1CN2C=NC3C(O1)C23,3.2333,70.41,-0.2155,0.0134,0.2289,0.140318,25.61,-417.981902,-417.975717,-417.974773,-418.012219,9
41671,C1OC2C3C=CC(O1)C23,1.6623,70.87,-0.2361,0.0069,0.2431,0.139257,26.143,-421.807618,-421.801345,-421.800401,-421.838024,9
41672,C1OCC2C=CC3C1C23,1.2768,78.1,-0.2298,0.0134,0.2432,0.163329,27.684,-385.882584,-385.876015,-385.875071,-385.913236,9
41673,C1OCC2C=CC3C1N23,1.8673,74.82,-0.2219,0.0023,0.2243,0.151378,26.89,-401.921144,-401.914628,-401.913684,-401.951862,9
41674,C1OCC2N=CN3C1C23,1.075,70.14,-0.2479,-0.0083,0.2396,0.140234,25.719,-417.982542,-417.976278,-417.975334,-418.012979,9
41675,C1CC2C3C=CC2C3C1,0.3982,85.53,-0.2174,0.0205,0.2379,0.186962,29.07,-349.940804,-349.93414,-349.933196,-349.971328,9
41676,C1CC2C3C=CC2C3O1,1.2113,78.79,-0.2222,0.0159,0.238,0.162993,27.585,-385.862659,-385.856251,-385.855307,-385.892995,9
41677,C1CN2C3C=CC2C3O1,0.3221,75.42,-0.2065,0.0079,0.2144,0.150788,27.02,-401.88848,-401.88216,-401.881216,-401.918741,9
41678,C1OC2C3C=CC2C3O1,1.2294,71.43,-0.2307,0.008,0.2387,0.139112,26.01,-421.788083,-421.781976,-421.781032,-421.818172,9
41679,C1OCC2C3C=CC2C13,1.1138,78.61,-0.225,0.013,0.238,0.162793,27.469,-385.858586,-385.852122,-385.851178,-385.88906,9
41680,C1CC23CC=CC2C3O1,1.4511,79.63,-0.2122,0.0202,0.2323,0.162109,28.594,-385.890194,-385.88327,-385.882326,-385.921185,9
41681,C1CC23OC=NC2C3O1,2.1449,67.27,-0.2235,0.01,0.2335,0.126858,25.936,-437.87274,-437.866215,-437.865271,-437.903565,9
41682,C1CC2C3C=CCC23C1,0.3533,86.78,-0.221,0.0261,0.2471,0.18629,30.033,-349.974918,-349.967811,-349.966867,-350.005957,9
41683,C1CC2C3C=CCC23O1,1.1317,79.61,-0.2175,0.02,0.2375,0.162101,28.619,-385.89089,-385.884007,-385.883063,-385.921806,9
41684,C1CC2C3N=COC23C1,1.9667,74.39,-0.2357,0.0185,0.2542,0.151311,27.247,-401.962188,-401.955559,-401.954615,-401.992933,9
41685,C1OC2C3C=CCC23O1,0.9651,72.32,-0.2245,0.012,0.2365,0.137903,27.147,-421.808397,-421.801706,-421.800762,-421.839241,9
41686,C1OCC23CC=CC2C13,1.4861,79.66,-0.2296,0.0184,0.248,0.162346,28.333,-385.892775,-385.885906,-385.884961,-385.923711,9
41687,C1OCC23CN=CN2C13,1.6933,72.12,-0.241,-0.0031,0.2379,0.138965,26.556,-417.989124,-417.982452,-417.981507,-418.020025,9
41688,C1OCC23OC=NC2C13,1.2893,67.5,-0.2467,0.0085,0.2553,0.127183,25.633,-437.876082,-437.869651,-437.868706,-437.906773,9
41689,C1CC2C1CC1CC2O1,1.6427,80.2,-0.2341,0.08,0.3141,0.186392,29.188,-387.07621,-387.069273,-387.068329,-387.107309,9
41690,C1CC2C1OC1CN2C1,0.1172,77.12,-0.208,0.0736,0.2816,0.174462,28.539,-403.095521,-403.088823,-403.087879,-403.126266,9
41691,C1CC2C3CC(C3)CC12,0.11,87.32,-0.2632,0.0808,0.3439,0.210496,30.637,-351.148044,-351.140937,-351.139993,-351.179141,9
41692,C1CC2C3CC(C3)OC12,1.3407,80.47,-0.2321,0.0789,0.311,0.186157,29.394,-387.06876,-387.061875,-387.060931,-387.099698,9
41693,C1OC2C1CC1CC2O1,2.9241,72.9,-0.2286,0.0776,0.3062,0.162683,27.404,-422.998105,-422.991474,-422.99053,-423.028946,9
41694,C1OC2C3CC(C3)CC12,1.8058,80.04,-0.2391,0.0773,0.3164,0.186654,28.936,-387.073223,-387.066314,-387.06537,-387.104336,9
41695,C1OC2C3CC(C3)OC12,1.2376,73.34,-0.244,0.0739,0.3179,0.162214,27.708,-422.992131,-422.985445,-422.984501,-423.023072,9
41696,C1OC2CC3CC(C3)C12,1.626,80.4,-0.2386,0.0856,0.3241,0.186758,28.856,-387.074334,-387.067528,-387.066584,-387.105192,9
41697,C1OC2CC3CC(O3)C12,0.6854,72.89,-0.2366,0.0819,0.3185,0.162848,27.382,-422.998655,-422.992097,-422.991153,-423.029332,9
41698,C1CC2C3CC1C2C=C3,0.2337,84.46,-0.227,0.0238,0.2507,0.188315,28.019,-349.97776,-349.971529,-349.970585,-350.007803,9
41699,C1CC2C3OC1C2C=C3,1.4179,77.62,-0.2337,0.0108,0.2445,0.163875,26.8,-385.901048,-385.894961,-385.894017,-385.931034,9
41700,C1OC2C3CC1C2C=C3,1.4839,77.51,-0.2343,0.0154,0.2497,0.164265,26.505,-385.899177,-385.893183,-385.892239,-385.92908,9
41701,C1OC2C3OC1C2C=C3,1.6834,70.78,-0.2321,0.0021,0.2342,0.139805,25.229,-421.820109,-421.814308,-421.813363,-421.849889,9
41702,C1OC2CC3C=CC2C13,1.4049,77.29,-0.2242,0.0142,0.2384,0.16413,26.569,-385.897952,-385.891945,-385.891001,-385.927869,9
41703,C1OC2OC3C=CC2C13,2.3984,70.08,-0.2355,-0.0004,0.2351,0.140015,25.129,-421.826494,-421.820714,-421.81977,-421.856276,9
41704,C1CC23C=CCC2C3O1,1.3287,79.93,-0.2094,0.0193,0.2287,0.162079,28.674,-385.888631,-385.881676,-385.880732,-385.919658,9
41705,C1CC23N=COC2C3O1,1.081,67.29,-0.2225,0.0086,0.2311,0.126739,26.024,-437.873233,-437.866676,-437.865732,-437.904101,9
41706,C1CC2C3CC=CC23C1,0.2523,87.27,-0.2138,0.0248,0.2385,0.186287,30.096,-349.974051,-349.966918,-349.965974,-350.005127,9
41707,C1CC2C3CC=CC23O1,1.3756,79.81,-0.2081,0.0176,0.2257,0.161999,28.707,-385.889354,-385.882433,-385.881489,-385.920321,9
41708,C1CC2C3OC=NC23C1,1.5336,74.57,-0.2327,0.0169,0.2495,0.151195,27.325,-401.962142,-401.955506,-401.954562,-401.992886,9
41709,C1OC2C3CC=CC23O1,1.1785,72.36,-0.2129,0.0097,0.2225,0.137744,27.277,-421.806075,-421.799321,-421.798377,-421.837005,9
41710,C1OCC23C=CCC2C13,1.4917,80.13,-0.2235,0.0153,0.2388,0.162328,28.408,-385.891696,-385.884801,-385.883857,-385.922664,9
41711,C1OCC23C=CCN2C13,2.7473,77.03,-0.2144,0.0041,0.2185,0.150027,27.821,-401.927578,-401.920728,-401.919783,-401.958555,9
41712,C1OCC23N=COC2C13,1.215,67.61,-0.2434,0.0063,0.2497,0.127151,25.67,-437.877796,-437.871375,-437.870431,-437.908462,9
41713,C1CC2C3CC=CC2C13,0.2093,86.34,-0.2248,0.0236,0.2484,0.187407,28.702,-349.963645,-349.957065,-349.956121,-349.994085,9
41714,C1CC2C3OC=NC2C13,2.0258,73.92,-0.2405,0.0171,0.2576,0.152512,26.005,-401.952057,-401.945919,-401.944974,-401.982221,9
41715,C1OC2C3CC=CC2C13,1.6027,79.19,-0.2189,0.0156,0.2346,0.16322,27.29,-385.880193,-385.873843,-385.872899,-385.9105,9
41716,C1OC2C3OC=NC2C13,1.5746,66.78,-0.2288,0.0067,0.2356,0.128174,24.632,-437.865083,-437.859164,-437.858219,-437.895114,9
41717,C1CC2C3CC1C2CO3,1.6493,79.56,-0.2346,0.0808,0.3153,0.188173,27.922,-387.116221,-387.109819,-387.108875,-387.146575,9
41718,C1CC2C3CCC2C1C3,0.0908,86.73,-0.2756,0.0791,0.3546,0.212239,29.42,-351.195394,-351.188733,-351.187788,-351.22593,9
41719,C1CC2C3CCC2C1O3,1.526,80.0,-0.2307,0.0832,0.3139,0.187907,28.168,-387.120909,-387.114406,-387.113462,-387.151368,9
41720,C1CC2C3COC2C1C3,1.5912,79.54,-0.2304,0.0816,0.312,0.188217,27.905,-387.115081,-387.108685,-387.107741,-387.145428,9
41721,C1CC2C3COC2C1O3,1.7795,72.83,-0.2303,0.0865,0.3167,0.163734,26.684,-423.037852,-423.031614,-423.03067,-423.068117,9
41722,C1CC2C3OCC2C1O3,2.571,72.51,-0.2452,0.0846,0.3298,0.164086,26.478,-423.047716,-423.041528,-423.040584,-423.077959,9
41723,C1CN2CC3OCC2C13,1.6825,75.96,-0.2235,0.0797,0.3032,0.176574,27.064,-403.14715,-403.140943,-403.139999,-403.17732,9
41724,C1OC2C3CC1C2CO3,1.8342,72.43,-0.2298,0.087,0.3168,0.1641,26.421,-423.034331,-423.028178,-423.027234,-423.06452,9
41725,C1OC2C3COC2C1C3,0.9922,72.51,-0.2317,0.0891,0.3208,0.164024,26.454,-423.032804,-423.026639,-423.025695,-423.063006,9
41726,C1OC2C3COC2C1N3,1.0452,69.27,-0.2209,0.0804,0.3013,0.152504,25.91,-439.070732,-439.064674,-439.06373,-439.100835,9
41727,C1OC2C3COC2C1O3,0.3949,65.87,-0.2369,0.0853,0.3222,0.139609,25.147,-458.952393,-458.946442,-458.945498,-458.982438,9
41728,C1OC2C3OCC2C1O3,2.3504,65.43,-0.2386,0.0901,0.3287,0.140017,24.931,-458.963245,-458.957344,-458.9564,-458.993271,9
41729,C1OC2CC3OCC2C13,0.6919,72.42,-0.2417,0.0847,0.3264,0.163995,26.47,-423.035986,-423.029815,-423.028871,-423.066202,9
41730,C1CC23CCOC2C3O1,2.2943,73.71,-0.2135,0.0889,0.3024,0.161956,28.698,-423.010712,-423.003531,-423.002586,-423.042126,9
41731,C1CC23COCC2C3O1,1.9606,74.13,-0.2301,0.0877,0.3178,0.162249,28.403,-423.01539,-423.008311,-423.007367,-423.046682,9
41732,C1CC23OCOC2C3O1,1.1534,66.48,-0.2247,0.0806,0.3053,0.137581,27.324,-458.92718,-458.920144,-458.919199,-458.958626,9
41733,C1CC2C3CCCC23C1,0.1281,88.52,-0.2464,0.0902,0.3365,0.210514,31.45,-351.183759,-351.176298,-351.175354,-351.215157,9
41734,C1CC2C3CCOC23C1,1.1409,81.28,-0.2181,0.09,0.3081,0.186351,30.019,-387.100392,-387.093145,-387.092201,-387.131689,9
41735,C1CC2C3COCC23C1,1.6778,81.45,-0.2443,0.0902,0.3345,0.186545,29.774,-387.102077,-387.094844,-387.0939,-387.133385,9
41736,C1CC2C3COCC23O1,1.9795,74.28,-0.2295,0.0899,0.3194,0.16228,28.408,-423.016427,-423.009388,-423.008443,-423.047652,9
41737,C1CC2C3OCCC23C1,1.5999,81.11,-0.2207,0.0872,0.308,0.18627,30.06,-387.098043,-387.090745,-387.0898,-387.129411,9
41738,C1CC23OCCC2C3O1,1.2358,73.86,-0.2159,0.0854,0.3013,0.161971,28.692,-423.012419,-423.005298,-423.004353,-423.043746,9
41739,C1CC2C3OCOC23C1,1.3396,73.82,-0.2229,0.081,0.304,0.162024,28.628,-423.017078,-423.009987,-423.009043,-423.048347,9
41740,C1CN2C3COCC23C1,2.9102,78.26,-0.2239,0.0817,0.3056,0.174274,29.245,-403.138836,-403.131628,-403.130684,-403.170175,9
41741,C1OC2C3COCC23O1,1.1182,66.93,-0.2343,0.0758,0.3101,0.137933,27.021,-458.931772,-458.924887,-458.923943,-458.962977,9
41742,C1OCC23COCC2C13,0.0177,74.46,-0.2525,0.0942,0.3467,0.162561,28.105,-423.019066,-423.012056,-423.011112,-423.050289,9
41743,C1CC2C3CCCC2C13,0.1648,88.0,-0.2747,0.0842,0.3589,0.211448,30.105,-351.169227,-351.162276,-351.161332,-351.200067,9
41744,C1CC2C3CCOC2C13,1.3768,80.84,-0.2301,0.0886,0.3187,0.187367,28.713,-387.087114,-387.080396,-387.079452,-387.117778,9
41745,C1CC2C3COCC2C13,1.3217,81.13,-0.2443,0.0867,0.331,0.187279,28.525,-387.087359,-387.080605,-387.079661,-387.11815,9
41746,C1CC2C3OCCN2C13,0.3894,77.65,-0.2077,0.088,0.2957,0.175294,28.15,-403.116169,-403.109537,-403.108593,-403.146763,9
41747,C1CC2C3OCOC2C13,1.6483,73.32,-0.2408,0.0892,0.33,0.16345,27.203,-423.009537,-423.0031,-423.002156,-423.03998,9
41748,C1OC2C3CCCC2C13,1.8418,80.68,-0.2282,0.0773,0.3054,0.187229,28.716,-387.085791,-387.079065,-387.078121,-387.116497,9
41749,C1OC2C3CCOC2C13,2.1081,73.59,-0.2218,0.0809,0.3027,0.16309,27.329,-423.002265,-422.995769,-422.994825,-423.032799,9
41750,C1OC2C3COCC2C13,0.513,73.86,-0.2363,0.0752,0.3115,0.163078,27.118,-423.00342,-422.996904,-422.99596,-423.034056,9
41751,C1OC2C3OCOC2C13,1.8426,66.11,-0.2291,0.0825,0.3116,0.139198,25.779,-458.923285,-458.917085,-458.916141,-458.953577,9
41752,C1CC2C=CC1CC=C2,0.2483,86.11,-0.2253,0.0167,0.242,0.187188,30.112,-349.976967,-349.969818,-349.968874,-350.008079,9
41753,C1CC2C=CC1OC=N2,2.228,74.46,-0.2371,-0.004,0.2331,0.152078,27.47,-401.964507,-401.957824,-401.95688,-401.995263,9
41754,C1OC2C=CC1CC=C2,1.597,79.18,-0.2293,0.0012,0.2305,0.162797,28.715,-385.894187,-385.887248,-385.886304,-385.925198,9
41755,C1OC2CC=CC1C=C2,1.2543,79.6,-0.2327,0.0067,0.2395,0.162866,28.689,-385.896802,-385.889922,-385.888978,-385.927621,9
41756,C1OC2OC=NC1C=C2,1.8179,67.58,-0.2461,-0.012,0.2341,0.127939,25.9,-437.889304,-437.882945,-437.882001,-437.919746,9
41757,C1CC2C=CC=CCC12,0.33,89.18,-0.2143,-0.0182,0.1961,0.185868,30.968,-349.956881,-349.949285,-349.948341,-349.98875,9
41758,C1OC2C=CC=CCC12,1.8152,82.19,-0.2263,-0.031,0.1952,0.161934,29.236,-385.877652,-385.870287,-385.869342,-385.909462,9
41759,C1OC2CC=CC=CC12,1.4747,82.13,-0.2211,-0.0251,0.196,0.162069,29.216,-385.881534,-385.87417,-385.873226,-385.913331,9
41760,C1CC2C=CCC3C1C23,0.2623,85.31,-0.2335,0.0343,0.2678,0.187481,29.151,-349.969647,-349.962845,-349.961901,-350.000485,9
41761,C1CC2N=COC3C1C23,1.9999,73.56,-0.2456,0.028,0.2736,0.15225,26.482,-401.957675,-401.951329,-401.950385,-401.988224,9
41762,C1OC2C3CC=CC1C23,1.2876,78.43,-0.2329,0.0286,0.2614,0.163138,27.694,-385.888283,-385.88163,-385.880686,-385.919181,9
41763,C1OC2C3OC=NC1C23,2.2168,66.98,-0.2433,0.0212,0.2645,0.128079,24.875,-437.872445,-437.866361,-437.865417,-437.902799,9
41764,C1OC2C=CCC3C1C23,1.7746,77.84,-0.2347,0.0203,0.255,0.16344,27.642,-385.888805,-385.882184,-385.88124,-385.919619,9
41765,C1OC2C=CCN3C1C23,0.5921,74.64,-0.2207,0.0114,0.2321,0.151117,26.98,-401.92193,-401.915332,-401.914388,-401.952928,9
41766,C1CC2C=CCC=CC12,0.0376,90.83,-0.2316,0.0287,0.2602,0.18555,31.08,-349.950597,-349.942838,-349.941893,-349.983027,9
41767,C1CC2N=CNC=NC12,2.2671,80.09,-0.2231,-0.0051,0.2181,0.15167,28.588,-398.129482,-398.12226,-398.121316,-398.161243,9
41768,C1OC2C=CCC=CC12,1.4736,80.54,-0.2336,-0.0033,0.2303,0.1619,29.467,-385.868038,-385.860604,-385.859659,-385.899909,9
41769,C1CC2C=CCCC2=C1,0.2125,90.49,-0.2247,0.0272,0.2519,0.186242,30.575,-349.991616,-349.984123,-349.983179,-350.023428,9
41770,C1CC2C=CCOC2=N1,3.6442,78.52,-0.2365,0.0018,0.2383,0.150719,28.18,-401.973045,-401.965789,-401.964844,-402.005123,9
41771,C1CC2N=COCC2=C1,2.114,78.79,-0.2377,0.0104,0.2481,0.151116,27.94,-401.974159,-401.967021,-401.966077,-402.005904,9
41772,C1CN2C=CCOC2=N1,3.6393,77.29,-0.2004,0.0078,0.2082,0.139393,27.472,-418.029834,-418.022603,-418.021659,-418.06179,9
41773,C1CN=CN2C1=NCC2,1.793,80.28,-0.2164,-0.005,0.2114,0.151949,27.866,-398.166732,-398.159399,-398.158455,-398.198841,9
41774,C1OC2C=CCCC2=C1,1.9007,83.24,-0.2254,0.0202,0.2456,0.161973,29.086,-385.909226,-385.901889,-385.900945,-385.941079,9
41775,C1CC2C=CCCCC12,0.2531,90.42,-0.2292,0.0239,0.2531,0.20926,32.72,-351.159486,-351.151494,-351.15055,-351.191688,9
41776,C1CC2C=CCCOC12,1.0337,84.14,-0.2304,0.0208,0.2512,0.184971,31.242,-387.080353,-387.072583,-387.071639,-387.112498,9
41777,C1CC2C=CCOCC12,1.6062,83.08,-0.2382,0.008,0.2462,0.185338,31.15,-387.073553,-387.065796,-387.064851,-387.105612,9
41778,C1CC2N=COCCC12,2.1387,80.4,-0.2311,0.0319,0.263,0.174061,30.098,-403.146209,-403.138593,-403.137649,-403.178349,9
41779,C1CC2N=COCOC12,1.6132,73.42,-0.2375,0.0213,0.2589,0.150285,28.35,-439.074151,-439.066881,-439.065937,-439.106016,9
41780,C1OC2C=CCCCC12,1.9558,82.77,-0.2375,0.0146,0.2521,0.185408,30.98,-387.081918,-387.074162,-387.073217,-387.114141,9
41781,C1OC2C=CCCOC12,2.2729,76.25,-0.2402,0.0108,0.251,0.161088,29.497,-423.000939,-422.993436,-422.992492,-423.032958,9
41782,C1OC2C=CCOCC12,0.7924,75.53,-0.2464,-0.0033,0.2431,0.161507,29.396,-422.994761,-422.98726,-422.986316,-423.026754,9
41783,C1OC2CCCC=CC12,1.36,82.14,-0.2354,0.0099,0.2454,0.185883,30.904,-387.078824,-387.071082,-387.070138,-387.110848,9
41784,C1OC2CCOC=NC12,1.0869,72.66,-0.2402,0.0187,0.2589,0.150254,28.346,-439.068889,-439.061465,-439.06052,-439.101155,9
41785,C1OC2COCC=CC12,2.5115,75.35,-0.2382,-0.006,0.2322,0.161563,29.421,-422.990578,-422.982958,-422.982014,-423.022724,9
41786,C1CC2CC1C=CC=C2,0.5652,88.76,-0.2077,-0.0214,0.1863,0.187488,29.92,-349.982853,-349.975682,-349.974738,-350.01423,9
41787,C1CC2OC1C=CC=C2,1.467,81.94,-0.2166,-0.0295,0.1871,0.163193,28.482,-385.90817,-385.901239,-385.900295,-385.939388,9
41788,C1OC2CC1C=CC=C2,1.3855,81.23,-0.2172,-0.0342,0.183,0.163569,28.376,-385.902651,-385.895741,-385.894797,-385.933788,9
41789,C1OC2OC1C=CC=C2,1.5295,74.31,-0.2283,-0.0425,0.1858,0.139348,26.822,-421.831229,-421.824619,-421.823675,-421.862072,9
41790,C1CC2CC1CC=CC2,0.2987,89.05,-0.2339,0.0324,0.2663,0.210436,31.68,-351.186272,-351.178496,-351.177552,-351.218772,9
41791,C1CC2CC1CN=CO2,2.3804,78.24,-0.2352,0.0326,0.2679,0.175049,29.207,-403.173885,-403.16654,-403.165596,-403.206032,9
41792,C1CC2CC=CCC1O2,1.167,81.95,-0.2321,0.0231,0.2552,0.186471,30.23,-387.114858,-387.107368,-387.106424,-387.146871,9
41793,C1CC2OC1CN=CO2,2.2272,70.97,-0.2413,0.0243,0.2656,0.151384,27.507,-439.107792,-439.100786,-439.099841,-439.139583,9
41794,C1OC2CC1CC=CC2,1.5868,82.48,-0.2364,0.0312,0.2676,0.186416,30.135,-387.111213,-387.10371,-387.102766,-387.143238,9
41795,C1OC2CC1CN=CO2,2.6211,71.24,-0.2412,0.0261,0.2673,0.151351,27.463,-439.103828,-439.096872,-439.095928,-439.13527,9
41796,C1OC2CC1OC=NC2,2.439,71.79,-0.2316,0.0292,0.2608,0.150907,27.675,-439.096221,-439.089128,-439.088184,-439.128067,9
41797,C1OC2CC=CCC1O2,1.2552,75.34,-0.2416,0.0215,0.2631,0.162353,28.641,-423.041509,-423.034276,-423.033331,-423.07323,9
41798,C1CC2CC1CCC=C2,0.3096,88.56,-0.2305,0.0249,0.2554,0.210912,31.632,-351.183163,-351.175632,-351.174687,-351.214719,9
41799,C1CC2CC1COC=N2,2.2883,78.44,-0.2374,0.0259,0.2633,0.17544,29.065,-403.17054,-403.163258,-403.162313,-403.202434,9
41800,C1CC2CC1OCC=C2,1.2404,82.37,-0.236,0.0213,0.2572,0.186459,30.288,-387.101522,-387.094106,-387.093161,-387.133429,9
41801,C1CC2OC1CCC=C2,1.5155,82.29,-0.2351,0.0219,0.257,0.186659,30.189,-387.110534,-387.103111,-387.102167,-387.142504,9
41802,C1CC2OC1OCC=C2,2.3301,75.33,-0.2398,0.0145,0.2543,0.162594,28.631,-423.03534,-423.028262,-423.027318,-423.066749,9
41803,C1OC2CC1C=CCC2,1.2135,82.18,-0.2301,0.0202,0.2503,0.186725,30.15,-387.108837,-387.101423,-387.100479,-387.140591,9
41804,C1OC2CC1C=CCO2,1.9651,75.31,-0.2444,0.0126,0.257,0.162754,28.573,-423.034574,-423.027479,-423.026535,-423.065994,9
41805,C1OC2CC1CCC=C2,1.6075,81.84,-0.2314,0.0146,0.246,0.186701,30.103,-387.106064,-387.098807,-387.097863,-387.137339,9
41806,C1OC2CC1N=COC2,2.0851,72.17,-0.2433,0.0255,0.2688,0.151283,27.525,-439.092761,-439.085705,-439.084761,-439.124435,9
41807,C1OC2CC1OCC=C2,0.6228,74.95,-0.235,0.0037,0.2386,0.162233,28.829,-423.021877,-423.014762,-423.013818,-423.053255,9
41808,C1OC2CCC=CC1O2,1.0041,75.52,-0.2376,0.0113,0.2489,0.162601,28.611,-423.038325,-423.031192,-423.030248,-423.069787,9
41809,C1OC2OC1CCC=C2,1.5786,74.67,-0.2405,0.0041,0.2445,0.162483,28.671,-423.034642,-423.027552,-423.026608,-423.06596,9
41810,C1CC2CC1CCCC2,0.051,90.12,-0.2839,0.0702,0.3541,0.234752,33.035,-352.391212,-352.38338,-352.382436,-352.423043,9
41811,C1CC2CC1CCCO2,1.3446,83.62,-0.2361,0.0709,0.307,0.210202,31.774,-388.313138,-388.30542,-388.304475,-388.345319,9
41812,C1CC2CC1CCOC2,1.1843,83.64,-0.2414,0.0723,0.3137,0.210688,31.409,-388.312129,-388.304552,-388.303607,-388.343858,9
41813,C1CC2CC1COCO2,2.0116,76.69,-0.2497,0.0736,0.3232,0.186691,29.872,-424.240873,-424.233478,-424.232534,-424.27315,9
41814,C1CC2CC1OCCO2,0.8111,76.92,-0.2361,0.0695,0.3055,0.186137,30.331,-424.232817,-424.225419,-424.224475,-424.264605,9
41815,C1CC2CCCCC1O2,1.3187,83.27,-0.2382,0.0709,0.3091,0.210757,31.573,-388.320009,-388.312368,-388.311423,-388.351829,9
41816,C1CC2COCCC1O2,0.8212,76.97,-0.2377,0.0784,0.3162,0.186848,29.894,-424.240101,-424.232841,-424.231897,-424.271536,9
41817,C1CC2OC1CCCO2,1.3344,77.03,-0.2427,0.0833,0.3259,0.186575,30.094,-424.251193,-424.24388,-424.242936,-424.282674,9
41818,C1OC2CC1CCCC2,1.5267,83.55,-0.236,0.0717,0.3076,0.21052,31.555,-388.317442,-388.309729,-388.308785,-388.349633,9
41819,C1OC2CC1CCCO2,2.5797,76.64,-0.2483,0.0734,0.3217,0.186769,29.914,-424.24596,-424.238697,-424.237752,-424.277334,9
41820,C1OC2CC1CCOC2,2.3318,76.88,-0.2296,0.0716,0.3012,0.18674,29.821,-424.235099,-424.227796,-424.226852,-424.266594,9
41821,C1OC2CC1COCC2,0.9347,76.96,-0.2396,0.073,0.3126,0.186598,29.909,-424.237547,-424.23019,-424.229246,-424.269223,9
41822,C1OC2CC1OCCC2,1.509,77.09,-0.2387,0.0763,0.315,0.186246,30.188,-424.237865,-424.230447,-424.229503,-424.269607,9
41823,C1OC2CC1OCCO2,1.4174,70.01,-0.2434,0.0788,0.3222,0.162494,28.551,-460.164616,-460.157576,-460.156632,-460.195894,9
41824,C1OC2CC1OCOC2,2.2537,69.97,-0.2425,0.0758,0.3183,0.162691,28.313,-460.162375,-460.155346,-460.154402,-460.193719,9
41825,C1OC2CCCCC1O2,1.0732,76.88,-0.2446,0.0777,0.3223,0.186384,30.08,-424.249,-424.241546,-424.240602,-424.28088,9
41826,C1OC2CCOCC1O2,1.171,70.1,-0.2512,0.0681,0.3194,0.16228,28.477,-460.163299,-460.156036,-460.155092,-460.195397,9
41827,C1OC2COCCC1O2,1.4335,69.85,-0.2379,0.0754,0.3133,0.162761,28.274,-460.165442,-460.158363,-460.157418,-460.196817,9
41828,C1CC2CC3C1C3C=C2,0.35,84.99,-0.217,0.0242,0.2412,0.188154,28.941,-349.977707,-349.971116,-349.970172,-350.008086,9
41829,C1CC2OC3C1C3C=C2,1.2521,77.75,-0.2146,0.0157,0.2303,0.163748,27.674,-385.894467,-385.888097,-385.887153,-385.924685,9
41830,C1OC2C3CC1C=CC23,1.2848,78.19,-0.2113,0.0206,0.2319,0.163808,27.483,-385.892665,-385.886319,-385.885375,-385.922872,9
41831,C1OC2C3OC1C=CC23,0.2854,71.05,-0.2174,0.0113,0.2287,0.139357,26.208,-421.806744,-421.80062,-421.799676,-421.836794,9
41832,C1OC2CC3C1C3C=C2,1.546,77.84,-0.2276,0.0091,0.2368,0.164065,27.46,-385.895429,-385.889099,-385.888155,-385.925605,9
41833,C1OC2CN3C1C3C=C2,1.2208,74.76,-0.2158,-0.0025,0.2133,0.152093,26.669,-401.93036,-401.924104,-401.92316,-401.960537,9
41834,C1OC2OC3C1C3C=C2,2.0842,70.37,-0.2327,0.0045,0.2372,0.139887,25.97,-421.817752,-421.811717,-421.810773,-421.847721,9
41835,C1CC2CC3CC1C2C3,0.12,86.43,-0.2831,0.0739,0.357,0.212395,29.239,-351.2006,-351.193944,-351.193,-351.231407,9
41836,C1CC2CC3CC1C2O3,1.4533,78.68,-0.2447,0.0724,0.3171,0.188448,27.84,-387.126016,-387.119538,-387.118594,-387.156842,9
41837,C1CC2OC3CC1C2C3,1.5255,79.72,-0.2356,0.0783,0.3139,0.18813,27.911,-387.126456,-387.120037,-387.119093,-387.156998,9
41838,C1CC2OC3CC1C2O3,1.8833,71.84,-0.2511,0.0767,0.3278,0.16426,26.353,-423.055914,-423.049708,-423.048764,-423.086441,9
41839,C1CC2OC3CC2C1O3,2.2076,72.57,-0.2461,0.0822,0.3283,0.164149,26.354,-423.058259,-423.052116,-423.051172,-423.088599,9
41840,C1OC2CC3CC1C2C3,1.6554,79.61,-0.2353,0.079,0.3143,0.188254,27.745,-387.125041,-387.11864,-387.117696,-387.155584,9
41841,C1OC2CC3CC1C2O3,1.052,72.1,-0.2394,0.0794,0.3188,0.164224,26.354,-423.048972,-423.042759,-423.041815,-423.079481,9
41842,C1OC2CC3CC2C1O3,1.8352,72.76,-0.243,0.083,0.326,0.163998,26.391,-423.048402,-423.042249,-423.041305,-423.078709,9
41843,C1OC2CC3OC1C2O3,0.5917,65.1,-0.2476,0.0841,0.3318,0.140051,24.835,-458.976101,-458.97017,-458.969226,-459.006357,9
41844,C1OC2OC3CC1C2C3,2.8439,72.44,-0.2492,0.0813,0.3305,0.164392,26.184,-423.056108,-423.050013,-423.049068,-423.086384,9
41845,C1CC2CC(C1)N=CO2,2.1887,77.31,-0.2426,0.0312,0.2738,0.17617,28.609,-403.189662,-403.182842,-403.181898,-403.220473,9
41846,C1CC2CC(CC=C2)O1,1.1761,81.87,-0.2319,0.0244,0.2563,0.187184,29.83,-387.116244,-387.109229,-387.108285,-387.147147,9
41847,C1CC2CC(O1)OC=N2,1.2429,70.14,-0.2506,0.0208,0.2715,0.15228,27.042,-439.113119,-439.10658,-439.105635,-439.143731,9
41848,C1CC2CC=CC(C1)C2,0.1868,88.81,-0.234,0.0316,0.2656,0.211054,31.326,-351.19703,-351.189728,-351.188784,-351.228183,9
41849,C1CC2CC=CC(C1)O2,1.2989,81.78,-0.2376,0.0246,0.2622,0.186867,30.023,-387.118718,-387.111599,-387.110655,-387.149808,9
41850,C1CC2CC=CC(C2)O1,1.627,81.67,-0.2371,0.0163,0.2534,0.187143,29.831,-387.115043,-387.108005,-387.107061,-387.145998,9
41851,C1CC2CC=CC(O1)O2,2.2464,74.24,-0.2448,0.0113,0.2561,0.163129,28.379,-423.041701,-423.03489,-423.033946,-423.072551,9
41852,C1CC2OC(CC=C2)O1,1.8597,74.59,-0.2412,0.0164,0.2576,0.163007,28.426,-423.042876,-423.036046,-423.035102,-423.07375,9
41853,C1CN2CC=CC(C2)O1,1.239,78.48,-0.1969,0.0115,0.2084,0.175339,29.024,-403.144878,-403.138006,-403.137062,-403.175661,9
41854,C1OC2CC=CC(C2)O1,2.0472,74.42,-0.2469,0.0072,0.2541,0.163361,28.244,-423.039758,-423.03302,-423.032076,-423.070476,9
41855,C1OCC2CC1CC=C2,1.2593,82.2,-0.2355,0.0297,0.2652,0.187123,29.627,-387.114738,-387.107715,-387.106771,-387.145704,9
41856,C1OCC2CC1OC=N2,2.6549,70.83,-0.2491,0.0271,0.2762,0.152123,26.92,-439.105748,-439.099209,-439.098265,-439.136349,9
41857,C1OCC2OC1CC=C2,0.4412,75.21,-0.2308,0.0218,0.2526,0.162835,28.362,-423.034056,-423.027195,-423.026251,-423.06499,9
41858,C1CC2CC=CC3C1C23,0.3487,85.31,-0.2239,0.0234,0.2472,0.187332,29.254,-349.971741,-349.964832,-349.963888,-350.00287,9
41859,C1CC2OC=NC3C1C23,2.2601,73.77,-0.2374,0.023,0.2604,0.152309,26.481,-401.961333,-401.954989,-401.954045,-401.99189,9
41860,C1OC2C3C=CCC1C23,1.5853,78.56,-0.2197,0.0211,0.2408,0.163101,27.726,-385.889976,-385.883303,-385.882359,-385.920893,9
41861,C1OC2C3N=COC1C23,2.8213,67.24,-0.239,0.0173,0.2563,0.127969,24.952,-437.876207,-437.870104,-437.86916,-437.906579,9
41862,C1OC2CC=CC3C1C23,1.4922,78.8,-0.2303,0.0191,0.2493,0.163034,27.771,-385.895659,-385.888909,-385.887965,-385.926778,9
41863,C1OC2CN=CN3C1C23,2.8264,71.67,-0.2344,0.0054,0.2398,0.139665,25.824,-417.989118,-417.982724,-417.98178,-418.019797,9
41864,C1OC2OC=NC3C1C23,2.0683,66.62,-0.2492,0.013,0.2622,0.128238,24.896,-437.88793,-437.881768,-437.880824,-437.918512,9
41865,C1CC2CC=CCC2=C1,0.1471,89.91,-0.2233,0.0294,0.2526,0.185946,30.684,-349.991554,-349.983907,-349.982963,-350.023879,9
41866,C1CC2OC=NCC2=C1,2.3314,78.63,-0.2397,0.0116,0.2514,0.151032,27.944,-401.977483,-401.970314,-401.969369,-402.00938,9
41867,C1OC2CC=CCC2=C1,1.6172,82.93,-0.2247,0.02,0.2447,0.161834,29.133,-385.91258,-385.905227,-385.904283,-385.94448,9
41868,C1OC2OC=NCC2=C1,2.278,71.76,-0.2476,-0.0011,0.2465,0.127102,26.262,-437.900018,-437.893186,-437.892242,-437.93149,9
41869,C1CC2CC=CCC2C1,0.2126,89.96,-0.2353,0.0324,0.2677,0.209982,32.02,-351.194181,-351.186245,-351.185301,-351.226859,9
41870,C1CC2CC=CCC2O1,1.4548,83.14,-0.2401,0.0258,0.2659,0.186096,30.39,-387.115567,-387.10794,-387.106996,-387.147852,9
41871,C1CC2CN=COC2C1,2.3667,78.41,-0.2441,0.0271,0.2712,0.175247,29.273,-403.178318,-403.170895,-403.169951,-403.210442,9
41872,C1CC2CN=COC2O1,2.5768,71.58,-0.2537,0.0187,0.2724,0.151256,27.599,-439.098415,-439.091296,-439.090352,-439.130243,9
41873,C1CC2OC=NCC2O1,2.2002,71.7,-0.2519,0.0184,0.2702,0.151197,27.692,-439.094697,-439.08757,-439.086626,-439.126482,9
41874,C1OC2CC=CCC2O1,1.21,76.05,-0.2478,0.0172,0.265,0.162135,28.785,-423.038819,-423.031444,-423.0305,-423.071012,9
41875,C1OCC2CC=CCC12,1.6452,82.77,-0.2368,0.0238,0.2606,0.186202,30.323,-387.111685,-387.10406,-387.103116,-387.143846,9
41876,C1OCC2OC=NCC12,0.4863,71.39,-0.2544,0.0165,0.2709,0.151284,27.627,-439.091438,-439.084281,-439.083337,-439.123263,9
41877,C1CC2CC=CCCC12,0.2753,90.24,-0.233,0.0289,0.2618,0.209113,32.721,-351.161327,-351.153257,-351.152313,-351.193934,9
41878,C1CC2CN=COCC12,2.3624,78.58,-0.2372,0.0225,0.2597,0.174388,29.944,-403.143289,-403.1357,-403.134756,-403.175468,9
41879,C1CC2OC=NCCC12,2.2454,79.38,-0.2388,0.0216,0.2605,0.173643,30.229,-403.145141,-403.137463,-403.136518,-403.177391,9
41880,C1CC2OCC=CCC12,0.9623,83.66,-0.2384,0.0235,0.2618,0.18492,31.202,-387.083607,-387.075816,-387.074872,-387.115961,9
41881,C1OC2CC=CCCC12,1.9245,82.81,-0.2346,0.0209,0.2555,0.185556,30.898,-387.085533,-387.077759,-387.076815,-387.117936,9
41882,C1OC2CC=CCOC12,2.0445,76.28,-0.2411,0.0144,0.2556,0.161369,29.35,-423.005682,-422.998242,-422.997298,-423.03761,9
41883,C1OC2CCC=CCC12,1.5768,82.94,-0.2377,0.0206,0.2583,0.185554,30.893,-387.085229,-387.077448,-387.076504,-387.117655,9
41884,C1OC2CCN=COC12,1.2944,72.24,-0.2487,0.0118,0.2605,0.149718,28.539,-439.06604,-439.058549,-439.057604,-439.098395,9
41885,C1OC2CN=COCC12,3.2933,71.66,-0.2353,0.0197,0.255,0.150172,28.264,-439.065551,-439.058172,-439.057227,-439.097556,9
41886,C1OC2COC=NCC12,0.7996,71.27,-0.244,0.0139,0.2579,0.150639,28.195,-439.064231,-439.056893,-439.055949,-439.09628,9
41887,C1CC2CCC1CC=C2,0.2634,88.39,-0.2303,0.0308,0.2612,0.211171,31.494,-351.185976,-351.178426,-351.177482,-351.217632,9
41888,C1CC2CCC1OC=N2,2.3336,77.06,-0.2391,0.029,0.2682,0.175893,28.957,-403.178099,-403.170912,-403.169968,-403.209807,9
41889,C1CC2COC1CC=C2,1.3206,81.89,-0.2354,0.0255,0.2609,0.186816,30.122,-387.107289,-387.099856,-387.098912,-387.139291,9
41890,C1CC2COC1OC=N2,2.1417,70.2,-0.2481,0.0217,0.2698,0.151912,27.347,-439.104439,-439.09757,-439.096626,-439.13579,9
41891,C1CC2OCC1CC=C2,1.5668,81.44,-0.2367,0.0178,0.2545,0.18697,30.043,-387.105376,-387.098033,-387.097089,-387.136998,9
41892,C1OC2CC=CC1CO2,1.729,74.94,-0.2424,0.0174,0.2597,0.162867,28.5,-423.033349,-423.026291,-423.025347,-423.064693,9
41893,C1OC2COC1CC=C2,0.6277,75.09,-0.2382,0.0144,0.2526,0.162564,28.628,-423.025359,-423.018296,-423.017352,-423.056609,9
41894,C1OC2OCC1CC=C2,2.2566,74.4,-0.2372,0.0109,0.2481,0.162934,28.439,-423.03079,-423.023806,-423.022862,-423.061946,9
41895,C1CC2CCC1CCC2,0.0655,89.79,-0.2824,0.0655,0.3478,0.235094,32.912,-352.390339,-352.382412,-352.381468,-352.422868,9
41896,C1CC2CCC1CCO2,1.3756,83.16,-0.2371,0.0669,0.304,0.211015,31.481,-388.312992,-388.305399,-388.304455,-388.344804,9
41897,C1CC2CCC1COC2,1.1808,83.14,-0.2445,0.0663,0.3107,0.211055,31.301,-388.311646,-388.303968,-388.303024,-388.344016,9
41898,C1CC2CCC1OCO2,2.0829,76.12,-0.2485,0.0682,0.3167,0.187301,29.814,-424.241894,-424.23463,-424.233686,-424.273484,9
41899,C1CC2CCCC1CO2,1.3566,83.08,-0.2359,0.0683,0.3042,0.210895,31.52,-388.312475,-388.304897,-388.303953,-388.344082,9
41900,C1CC2COC1CCO2,0.9777,76.46,-0.2432,0.0712,0.3144,0.186684,30.132,-424.233632,-424.226268,-424.225324,-424.265161,9
41901,C1CC2COCC1CO2,1.9091,76.45,-0.2359,0.0659,0.3018,0.186784,29.927,-424.229701,-424.222257,-424.221313,-424.261663,9
41902,C1CC2OCC1CCO2,1.959,76.35,-0.2398,0.0711,0.3109,0.187046,29.906,-424.241318,-424.234025,-424.233081,-424.272781,9
41903,C1OC2CCCC1CO2,1.9897,76.14,-0.2443,0.0696,0.3139,0.186838,29.953,-424.240144,-424.232806,-424.231862,-424.271663,9
41904,C1OC2CCOC1CO2,0.6772,69.47,-0.2507,0.0745,0.3252,0.162656,28.536,-460.160067,-460.152978,-460.152033,-460.191402,9
41905,C1OC2COC1CCC2,0.4706,76.64,-0.2436,0.0747,0.3183,0.18667,30.041,-424.234685,-424.227381,-424.226437,-424.266027,9
41906,C1OC2COC1CCO2,1.3036,69.62,-0.2544,0.075,0.3294,0.162813,28.441,-460.160616,-460.153567,-460.152623,-460.191878,9
41907,C1OC2COC1COC2,0.7046,70.05,-0.2465,0.0696,0.316,0.162496,28.467,-460.150231,-460.14303,-460.142086,-460.181931,9
41908,C1OC2COCC1CO2,1.7716,69.7,-0.2435,0.0724,0.3159,0.162939,28.244,-460.157133,-460.150068,-460.149124,-460.188526,9
41909,C1CC2CC3C1C3CO2,1.4083,79.85,-0.2351,0.0711,0.3061,0.187518,29.133,-387.099553,-387.092483,-387.091539,-387.131103,9
41910,C1CC2CCC3C1C3C2,0.065,86.58,-0.2513,0.0716,0.3229,0.212051,30.381,-351.179281,-351.172191,-351.171247,-351.210396,9
41911,C1CC2CCC3C1C3O2,1.284,79.25,-0.216,0.0725,0.2884,0.187741,29.112,-387.097911,-387.091055,-387.090111,-387.12881,9
41912,C1CC2CN3C1C3CO2,1.3478,76.51,-0.2122,0.0712,0.2833,0.175503,28.373,-403.133477,-403.126431,-403.125487,-403.165288,9
41913,C1CC2COC3C1C3C2,1.3248,79.9,-0.2249,0.0746,0.2995,0.187763,28.93,-387.096355,-387.089507,-387.088563,-387.127263,9
41914,C1CC2COC3C1C3O2,0.6968,72.62,-0.2231,0.0726,0.2957,0.163418,27.64,-423.012662,-423.006064,-423.00512,-423.043329,9
41915,C1CC2OCC3C1C3O2,1.994,72.26,-0.2295,0.0702,0.2997,0.163595,27.573,-423.022051,-423.015367,-423.014423,-423.053036,9
41916,C1OC2CCN3C1C3C2,0.6099,76.53,-0.2209,0.0736,0.2945,0.175498,28.382,-403.135557,-403.128608,-403.127664,-403.167052,9
41917,C1NC2C3NCC1OC23,0.1916,73.06,-0.1877,0.0599,0.2476,0.164151,28.531,-419.163347,-419.15647,-419.155526,-419.194376,9
41918,C1NC2C3OCC1OC23,1.4656,69.55,-0.1966,0.0595,0.2561,0.151545,27.378,-439.042951,-439.036319,-439.035375,-439.073714,9
41919,C1OC2C3CC1COC23,2.2407,73.26,-0.2137,0.0708,0.2845,0.163186,27.596,-423.00809,-423.001355,-423.000411,-423.039128,9
41920,C1OC2C3NC1COC23,2.0233,69.72,-0.2094,0.0603,0.2697,0.151923,26.913,-439.043174,-439.036641,-439.035696,-439.073902,9
41921,C1OC2C3OCC1OC23,1.0581,66.07,-0.2246,0.0571,0.2817,0.138956,26.228,-458.921382,-458.914976,-458.914032,-458.951959,9
41922,C1OC2CC3C1C3CO2,2.4133,73.14,-0.2461,0.0731,0.3193,0.163439,27.583,-423.026345,-423.019523,-423.018579,-423.057702,9
41923,C1OC2CN3C1C3CO2,1.3033,69.82,-0.2213,0.0789,0.3001,0.151547,26.766,-439.060025,-439.053349,-439.052405,-439.091102,9
41924,C1OC2CNC3C1C3O2,2.2061,69.13,-0.2032,0.0614,0.2646,0.151956,27.216,-439.055777,-439.049201,-439.048257,-439.086503,9
41925,C1OC2COC3C1C3C2,1.4582,73.18,-0.2311,0.0735,0.3047,0.16325,27.668,-423.014469,-423.007698,-423.006754,-423.045533,9
41926,C1OC2COC3C1C3O2,1.0548,65.62,-0.2354,0.0657,0.3011,0.139278,26.105,-458.93455,-458.92816,-458.927216,-458.96516,9
41927,C1CC2CCC=CC2=C1,0.4049,94.6,-0.2059,-0.0111,0.1948,0.186507,30.47,-350.00033,-349.992926,-349.991982,-350.031943,9
41928,C1CC2OCC=CC2=C1,1.0302,87.5,-0.2157,-0.0186,0.1971,0.162267,28.995,-385.916295,-385.909116,-385.908172,-385.94777,9
41929,C1OC2CCC=CC2=C1,1.4431,87.18,-0.215,-0.0204,0.1945,0.162333,28.951,-385.918985,-385.911788,-385.910844,-385.9505,9
41930,C1OC2OCC=CC2=C1,2.491,79.94,-0.2276,-0.0278,0.1997,0.138187,27.378,-421.836725,-421.829768,-421.828824,-421.868122,9
41931,C1CC2C=CCCC2O1,1.2655,83.55,-0.2392,0.0217,0.2609,0.186185,30.427,-387.110525,-387.102931,-387.101987,-387.14262,9
41932,C1CC2C=CCOC2O1,2.6129,76.54,-0.2358,0.0124,0.2482,0.162006,28.892,-423.027522,-423.020184,-423.01924,-423.059454,9
41933,C1CC2CCC=CC2C1,0.2369,90.57,-0.2333,0.0294,0.2626,0.210088,32.027,-351.190614,-351.182752,-351.181808,-351.222916,9
41934,C1CC2CCC=CC2O1,1.748,83.42,-0.2316,0.0221,0.2536,0.186061,30.469,-387.109212,-387.101591,-387.100647,-387.141366,9
41935,C1CC2COC=NC2C1,2.2294,78.66,-0.2432,0.0256,0.2688,0.175282,29.269,-403.175318,-403.16788,-403.166935,-403.20745,9
41936,C1CC2N=COCC2O1,0.7967,71.69,-0.2451,0.0165,0.2616,0.151194,27.718,-439.091437,-439.084253,-439.083309,-439.123349,9
41937,C1CC2OCC=CC2C1,1.0862,83.61,-0.2379,0.0214,0.2592,0.185957,30.558,-387.107197,-387.099593,-387.098649,-387.13928,9
41938,C1CC2OCC=CC2O1,0.6911,76.49,-0.2386,0.0127,0.2513,0.161902,29.002,-423.023273,-423.015923,-423.014979,-423.055163,9
41939,C1OC2CCC=CC2O1,1.5292,76.19,-0.2402,0.0125,0.2527,0.162063,28.906,-423.031239,-423.023846,-423.022902,-423.063324,9
41940,C1OCC2C=CCCC12,1.8885,83.25,-0.2381,0.0197,0.2578,0.186248,30.369,-387.107039,-387.099449,-387.098505,-387.13905,9
41941,C1OCC2C=CCOC12,2.1466,76.4,-0.2446,0.0109,0.2555,0.162063,28.912,-423.020756,-423.013415,-423.012471,-423.052575,9
41942,C1OCC2N=COCC12,2.1567,71.62,-0.2495,0.0149,0.2643,0.151354,27.613,-439.089692,-439.08252,-439.081576,-439.121536,9
41943,C1CC2CC(C1)OCO2,1.9631,76.19,-0.2398,0.0697,0.3095,0.187495,29.699,-424.242567,-424.235414,-424.23447,-424.273813,9
41944,C1CC2CC(CCO2)O1,0.0393,76.47,-0.2382,0.072,0.3102,0.18704,29.931,-424.237163,-424.229947,-424.229002,-424.268448,9
41945,C1CC2CCCC(C1)C2,0.0015,90.27,-0.2774,0.0697,0.347,0.23553,32.565,-352.399087,-352.391559,-352.390615,-352.430428,9
41946,C1CC2CCCC(C1)O2,1.3062,83.29,-0.2348,0.0726,0.3074,0.21131,31.345,-388.32351,-388.316128,-388.315184,-388.354837,9
41947,C1CC2CCOC(C1)C2,1.3876,83.35,-0.2346,0.0697,0.3044,0.211338,31.244,-388.318299,-388.310923,-388.309979,-388.349626,9
41948,C1CC2CCOC(C1)O2,2.0367,76.1,-0.2453,0.0725,0.3178,0.187341,29.81,-424.247627,-424.240464,-424.23952,-424.278871,9
41949,C1CC2CCOC(C2)O1,2.423,76.21,-0.2463,0.0682,0.3145,0.187385,29.711,-424.24325,-424.236061,-424.235117,-424.274592,9
41950,C1CC2COCC(C1)C2,1.1994,83.66,-0.238,0.0722,0.3102,0.211413,30.932,-388.321654,-388.314411,-388.313466,-388.352747,9
41951,C1CC2COCC(C1)O2,0.4287,76.74,-0.2281,0.0774,0.3055,0.187178,29.698,-424.243819,-424.236732,-424.235788,-424.274862,9
41952,C1CC2COCC(C2)O1,1.6669,76.76,-0.2267,0.0732,0.2999,0.187315,29.559,-424.239508,-424.232465,-424.23152,-424.270495,9
41953,C1CC2COCC(O1)O2,1.3443,69.55,-0.2328,0.078,0.3108,0.16331,28.127,-460.166607,-460.159777,-460.158833,-460.197495,9
41954,C1CN2CCOC(C2)O1,1.7054,73.23,-0.201,0.074,0.2751,0.175507,28.92,-440.2729,-440.265864,-440.26492,-440.304089,9
41955,C1OC2COCC(C2)O1,1.9673,69.65,-0.2289,0.0744,0.3033,0.163349,28.08,-460.162301,-460.155479,-460.154535,-460.193171,9
41956,C1OCC2COCC1C2,2.2977,77.16,-0.2264,0.0708,0.2973,0.186915,29.481,-424.236852,-424.229752,-424.228808,-424.267936,9
41957,C1OCC2COCC1N2,2.0136,73.83,-0.2124,0.0656,0.278,0.175601,28.876,-440.27574,-440.268754,-440.26781,-440.306746,9
41958,C1OCC2COCC1O2,0.9637,70.26,-0.2219,0.0759,0.2978,0.16269,28.236,-460.156946,-460.150008,-460.149064,-460.187973,9
41959,C1CC2CCCC1C=C2,0.0761,88.07,-0.2339,0.0251,0.2591,0.211375,31.403,-351.182428,-351.175007,-351.174063,-351.213934,9
41960,C1CC2COCC1C=C2,1.2303,81.22,-0.2331,0.0223,0.2553,0.187109,29.878,-387.100482,-387.093297,-387.092353,-387.131775,9
41961,C1CC2OCCC1C=C2,1.4263,81.33,-0.2369,0.0078,0.2447,0.18709,30.045,-387.102456,-387.095265,-387.09432,-387.133747,9
41962,C1CC2OCOC1C=C2,1.9718,74.14,-0.2502,-0.0081,0.2421,0.163242,28.422,-423.028834,-423.021929,-423.020985,-423.059978,9
41963,C1OC2CCCC1C=C2,1.4442,81.6,-0.2364,0.0133,0.2497,0.186829,30.1,-387.104537,-387.097348,-387.096404,-387.135726,9
41964,C1OC2CCOC1C=C2,1.5504,74.72,-0.2453,-0.004,0.2413,0.162725,28.648,-423.021842,-423.014905,-423.01396,-423.052847,9
41965,C1OC2COCC1C=C2,1.0303,74.66,-0.2384,0.0096,0.248,0.162669,28.52,-423.021155,-423.014205,-423.013261,-423.052208,9
41966,C1OC2OCCC1C=C2,2.5583,74.36,-0.2458,0.0008,0.2466,0.163082,28.432,-423.029695,-423.022826,-423.021882,-423.060662,9
41967,C1CC2CCCC3C1C23,0.104,86.64,-0.2513,0.0751,0.3264,0.211475,30.648,-351.174422,-351.167284,-351.16634,-351.205532,9
41968,C1CC2CCOC3C1C23,1.4587,79.48,-0.2205,0.0731,0.2936,0.187051,29.305,-387.08984,-387.08278,-387.081836,-387.121183,9
41969,C1CC2COCC3C1C23,1.314,80.13,-0.2361,0.0772,0.3133,0.187391,29.002,-387.095351,-387.088474,-387.08753,-387.126304,9
41970,C1CC2COCC3C1N23,0.4379,76.66,-0.2203,0.0817,0.302,0.175496,28.228,-403.13426,-403.127463,-403.126519,-403.165212,9
41971,C1CC2OCCC3C1C23,1.3203,79.58,-0.2386,0.0715,0.31,0.187529,29.122,-387.093679,-387.086831,-387.085887,-387.12456,9
41972,C1CC2OCCN3C1C23,1.5173,76.49,-0.2118,0.0789,0.2907,0.175395,28.434,-403.127208,-403.120442,-403.119498,-403.158017,9
41973,C1CC2OCOC3C1C23,1.8015,72.22,-0.2301,0.0692,0.2992,0.163348,27.639,-423.014328,-423.00765,-423.006705,-423.045257,9
41974,C1CN2C3CCOC1C23,0.8101,76.1,-0.2229,0.0746,0.2975,0.175745,28.247,-403.130492,-403.123801,-403.122857,-403.161214,9
41975,C1CN2C3COCC1C23,1.3319,76.68,-0.2231,0.0814,0.3044,0.175494,28.177,-403.133193,-403.126432,-403.125488,-403.164064,9
41976,C1OC2C3CCCC1C23,1.4451,79.94,-0.2275,0.0801,0.3075,0.187375,29.029,-387.095083,-387.088238,-387.087294,-387.125946,9
41977,C1OC2C3CCOC1C23,1.0863,72.89,-0.2293,0.0783,0.3077,0.163386,27.534,-423.013025,-423.006447,-423.005503,-423.043699,9
41978,C1OC2C3COCC1C23,2.3755,73.37,-0.2223,0.0782,0.3005,0.163008,27.552,-423.011798,-423.005087,-423.004143,-423.042713,9
41979,C1OC2C3OCCC1C23,2.2343,72.82,-0.2132,0.0753,0.2885,0.163144,27.605,-423.00731,-423.000675,-422.999731,-423.038083,9
41980,C1OC2C3OCOC1C23,1.8234,65.59,-0.2218,0.0717,0.2935,0.139226,26.015,-458.930238,-458.923895,-458.922951,-458.960802,9
41981,C1OC2CCCC3C1C23,1.5309,80.02,-0.2366,0.0741,0.3107,0.187302,29.132,-387.099062,-387.092061,-387.091117,-387.13027,9
41982,C1OC2CCCN3C1C23,0.2304,76.96,-0.2207,0.0841,0.3048,0.175044,28.502,-403.132805,-403.12588,-403.124935,-403.163939,9
41983,C1OC2CCOC3C1C23,1.2487,73.02,-0.229,0.0724,0.3014,0.162861,27.807,-423.01356,-423.006644,-423.0057,-423.044997,9
41984,C1OC2COCC3C1C23,2.3577,73.31,-0.2296,0.0735,0.3031,0.163328,27.432,-423.016191,-423.009557,-423.008613,-423.046975,9
41985,C1OC2OCCC3C1C23,2.4429,72.62,-0.2492,0.071,0.3202,0.163668,27.443,-423.024271,-423.017633,-423.016689,-423.055127,9
41986,C1OC2OCCN3C1C23,1.4846,69.51,-0.2236,0.0825,0.3061,0.151505,26.74,-439.056073,-439.04954,-439.048595,-439.086825,9
41987,C1CC2=CCCCC2O1,1.296,84.66,-0.2331,0.0224,0.2555,0.185998,30.607,-387.119613,-387.11194,-387.110996,-387.151821,9
41988,C1CC2=CCCOC2O1,2.6913,77.47,-0.2473,0.0064,0.2537,0.16203,29.069,-423.037453,-423.029959,-423.029015,-423.069837,9
41989,C1CC2=CCOCC2O1,2.2668,77.6,-0.2445,0.0088,0.2533,0.161818,29.048,-423.027292,-423.019684,-423.01874,-423.060255,9
41990,C1CC2CCCC=C2C1,0.1967,91.77,-0.222,0.029,0.251,0.209938,32.198,-351.199694,-351.191816,-351.190872,-351.231957,9
41991,C1CC2CCCN=C2O1,3.5893,80.39,-0.2333,0.0323,0.2657,0.175239,29.428,-403.1879,-403.180555,-403.179611,-403.219589,9
41992,C1CC2COCC=C2C1,1.5119,84.75,-0.2306,0.0216,0.2522,0.18593,30.634,-387.114896,-387.107252,-387.106308,-387.147007,9
41993,C1CC2NCCN=C2O1,3.9253,77.26,-0.2273,0.0299,0.2571,0.163934,28.666,-419.22378,-419.216601,-419.215656,-419.255298,9
41994,C1CC2OCCC=C2C1,1.1165,84.84,-0.2316,0.0215,0.2531,0.1859,30.675,-387.116938,-387.109291,-387.108346,-387.149094,9
41995,C1CC2OCCN=C2N1,1.9059,78.08,-0.2128,0.0371,0.2499,0.163437,29.32,-419.227479,-419.220063,-419.219118,-419.259241,9
41996,C1CC2OCCN=C2O1,2.6344,73.5,-0.2309,0.0231,0.254,0.151121,27.905,-439.101908,-439.09482,-439.093876,-439.133409,9
41997,C1CN2CCCN=C2O1,4.3076,77.42,-0.211,0.0653,0.2763,0.163631,28.589,-419.237187,-419.229725,-419.228781,-419.269261,9
41998,C1OC2CCCN=C2O1,2.4714,72.42,-0.245,0.0202,0.2652,0.150981,27.939,-439.105619,-439.098329,-439.097385,-439.137827,9
41999,C1OCC2=CCCCC12,1.7235,84.37,-0.2317,0.0195,0.2512,0.186143,30.505,-387.116512,-387.108875,-387.107931,-387.148583,9
42000,C1OCC2=CCCOC12,2.0582,77.51,-0.2416,0.0112,0.2527,0.162037,29.006,-423.031346,-423.023943,-423.022999,-423.063281,9
42001,C1OCC2=CCOCC12,1.0171,77.42,-0.2405,0.0114,0.2519,0.162086,28.947,-423.030497,-423.023089,-423.022145,-423.062432,9
42002,C1CC2CCCCC2=C1,0.4046,91.24,-0.2194,0.0326,0.252,0.209772,32.333,-351.192841,-351.184817,-351.183873,-351.225394,9
42003,C1CC2CCCOC2=N1,3.851,79.67,-0.2334,0.0351,0.2685,0.17505,29.513,-403.181334,-403.173726,-403.172782,-403.214132,9
42004,C1CC2CCOCC2=C1,1.1224,84.23,-0.2265,0.0254,0.2519,0.185893,30.649,-387.108254,-387.10047,-387.099526,-387.140786,9
42005,C1CC2COCCC2=C1,1.254,84.28,-0.2248,0.0259,0.2506,0.185932,30.551,-387.108463,-387.100666,-387.099722,-387.141426,9
42006,C1CC2COCOC2=N1,3.5522,72.42,-0.2442,0.0265,0.2707,0.15133,27.734,-439.102396,-439.095178,-439.094234,-439.134538,9
42007,C1CC2NCCOC2=N1,3.0732,76.09,-0.2236,0.031,0.2547,0.1635,29.016,-419.217163,-419.209713,-419.208769,-419.249484,9
42008,C1CC2OCCCC2=C1,1.3255,84.25,-0.2257,0.0227,0.2484,0.185854,30.729,-387.112662,-387.104869,-387.103924,-387.145392,9
42009,C1CC2OCCNC2=N1,2.1046,77.25,-0.2153,0.0335,0.2487,0.163305,29.366,-419.225022,-419.217549,-419.216605,-419.257058,9
42010,C1CC2OCCOC2=N1,2.5445,73.0,-0.2444,0.0213,0.2656,0.150706,28.097,-439.097137,-439.089858,-439.088914,-439.129212,9
42011,C1CC2OCOCC2=C1,2.1169,77.0,-0.2372,0.0072,0.2444,0.162078,28.962,-423.034769,-423.027315,-423.026371,-423.067088,9
42012,C1CN2CCCOC2=N1,4.2995,77.56,-0.2048,0.0475,0.2523,0.163574,28.539,-419.233253,-419.225906,-419.224961,-419.265104,9
42013,C1CN2CCOCC2=N1,2.872,77.3,-0.2121,0.0249,0.237,0.163374,28.596,-419.22315,-419.215814,-419.21487,-419.254934,9
42014,C1OC2CCCCC2=C1,1.7558,84.29,-0.2207,0.0221,0.2429,0.185551,30.761,-387.113312,-387.105415,-387.104471,-387.146433,9
42015,C1OC2CCOCC2=C1,1.3671,77.28,-0.2273,0.0108,0.2381,0.161649,29.112,-423.028374,-423.020787,-423.019842,-423.06104,9
42016,C1OC2COCCC2=C1,2.0307,77.48,-0.2251,0.0174,0.2424,0.161692,29.04,-423.02809,-423.020507,-423.019563,-423.060907,9
42017,C1OC2OCCCC2=C1,2.8943,77.1,-0.2423,0.0114,0.2537,0.161918,29.059,-423.038151,-423.030594,-423.02965,-423.070791,9
42018,C1CC2CCCCC2C1,0.0719,91.93,-0.2807,0.0881,0.3687,0.234023,33.443,-352.402407,-352.394267,-352.393323,-352.435011,9
42019,C1CC2CCCCC2O1,1.5367,85.06,-0.2387,0.0873,0.3259,0.210101,31.851,-388.323488,-388.31562,-388.314676,-388.355849,9
42020,C1CC2CCCOC2C1,1.2178,85.04,-0.2387,0.0891,0.3278,0.210117,31.895,-388.320778,-388.312928,-388.311984,-388.353108,9
42021,C1CC2CCCOC2O1,2.8173,78.1,-0.2355,0.0877,0.3231,0.186195,30.23,-424.242148,-424.234583,-424.233639,-424.274242,9
42022,C1CC2CCOCC2C1,1.3458,85.0,-0.2436,0.0874,0.331,0.210246,31.794,-388.317979,-388.310125,-388.309181,-388.350346,9
42023,C1CC2CCOCC2O1,2.1798,78.15,-0.2462,0.0893,0.3356,0.186293,30.223,-424.236618,-424.229036,-424.228092,-424.268714,9
42024,C1CC2COCCC2O1,1.2248,78.18,-0.244,0.0893,0.3333,0.186278,30.221,-424.237822,-424.230232,-424.229288,-424.269963,9
42025,C1CC2COCOC2C1,1.8613,77.61,-0.2543,0.0836,0.3379,0.186672,30.051,-424.241776,-424.23428,-424.233336,-424.273804,9
42026,C1CC2OCCCC2O1,0.663,78.15,-0.2399,0.0871,0.3269,0.186235,30.281,-424.239333,-424.231769,-424.230825,-424.271386,9
42027,C1CC2OCCOC2C1,0.1833,78.13,-0.2292,0.0853,0.3145,0.18626500000000001,30.313,-424.236578,-424.229042,-424.228098,-424.268588,9
42028,C1CC2OCCOC2O1,1.5821,71.15,-0.2328,0.0843,0.3171,0.162291,28.661,-460.155166,-460.147883,-460.146939,-460.187052,9
42029,C1CC2OCOCC2O1,1.3235,70.78,-0.2522,0.0815,0.3337,0.162662,28.493,-460.157821,-460.150587,-460.149643,-460.189619,9
42030,C1OC2CCCCC2O1,1.5392,77.94,-0.246,0.0816,0.3275,0.186111,30.296,-424.246678,-424.239036,-424.238091,-424.278986,9
42031,C1OC2CCOCC2O1,0.9913,71.09,-0.2527,0.0827,0.3353,0.162279,28.673,-460.15821,-460.150866,-460.149922,-460.190186,9
42032,C1OCC2CCCCC12,1.9365,84.72,-0.2372,0.0845,0.3217,0.210257,31.755,-388.319739,-388.311897,-388.310953,-388.351936,9
42033,C1OCC2COCCC12,1.1028,77.9,-0.243,0.0879,0.3309,0.186425,30.129,-424.234057,-424.226487,-424.225543,-424.266067,9
42034,C1OCC2OCCCC12,2.3503,77.91,-0.2439,0.0836,0.3275,0.186283,30.235,-424.235284,-424.227703,-424.226759,-424.267306,9
42035,C1OCC2OCCOC12,1.7808,71.09,-0.2411,0.0741,0.3152,0.162325,28.687,-460.147889,-460.140594,-460.13965,-460.179689,9
42036,C1OCC2OCOCC12,1.4073,70.64,-0.2516,0.0848,0.3364,0.162743,28.423,-460.154828,-460.147588,-460.146644,-460.186591,9
42037,C1CC2CCCCCC12,0.1495,91.8,-0.2753,0.0798,0.355,0.232866,34.2,-352.370243,-352.361826,-352.360882,-352.403296,9
42038,C1CC2CCOCCC12,1.2304,85.05,-0.2417,0.0787,0.3204,0.208907,32.643,-388.287764,-388.279619,-388.278675,-388.320526,9
42039,C1CC2COCCCC12,1.209,84.99,-0.2406,0.0798,0.3203,0.209044,32.559,-388.288408,-388.280236,-388.279292,-388.321679,9
42040,C1CC2COCOCC12,1.9313,77.62,-0.2503,0.0778,0.3281,0.185618,30.648,-424.213552,-424.205738,-424.204794,-424.24697,9
42041,C1CC2OCCCCC12,1.1095,85.38,-0.2364,0.0799,0.3163,0.208878,32.665,-388.294178,-388.286107,-388.285163,-388.326631,9
42042,C1CC2OCCCOC12,1.569,79.06,-0.2336,0.0733,0.307,0.184679,31.144,-424.212556,-424.204731,-424.203787,-424.244963,9
42043,C1CC2OCCOCC12,0.5776,78.52,-0.2372,0.08,0.3172,0.184974,31.074,-424.211088,-424.20326,-424.202316,-424.243499,9
42044,C1CC2OCOCCC12,1.992,78.04,-0.2468,0.0762,0.323,0.18524,30.909,-424.218136,-424.210343,-424.209399,-424.250574,9
42045,C1OC2CCCCCC12,1.9032,84.48,-0.2378,0.0734,0.3112,0.209281,32.415,-388.294945,-388.28683,-388.285885,-388.327667,9
42046,C1OC2CCCCOC12,2.1419,78.03,-0.2441,0.0695,0.3136,0.185113,30.934,-424.216164,-424.208336,-424.207392,-424.24854,9
42047,C1OC2CCCOCC12,0.765,77.76,-0.2408,0.0771,0.3179,0.185352,30.827,-424.212212,-424.204367,-424.203423,-424.244715,9
42048,C1OC2CCOCCC12,1.6572,77.76,-0.2413,0.0727,0.314,0.185126,30.925,-424.21152,-424.203596,-424.202652,-424.244329,9
42049,C1OC2CCOCOC12,1.8761,70.83,-0.2503,0.0654,0.3157,0.161423,29.178,-460.139242,-460.131715,-460.130771,-460.171485,9
42050,C1OC2COCCCC12,2.3139,77.55,-0.2359,0.071,0.3069,0.185325,30.848,-424.211028,-424.203154,-424.202209,-424.243661,9
42051,C1OC2COCCOC12,1.7789,71.09,-0.2412,0.0638,0.305,0.161291,29.301,-460.130874,-460.12334,-460.122396,-460.163002,9
42052,C1OC2COCOCC12,1.4401,70.34,-0.2449,0.0695,0.3143,0.161947,28.932,-460.134949,-460.127471,-460.126527,-460.167228,9
42053,C1CC=CC#CC=CC1,1.5225,91.14,-0.2093,-0.0394,0.1699,0.16175,31.45,-348.728084,-348.720215,-348.71927,-348.759953,9
42054,C1C=CC#CC=CCO1,0.1383,83.34,-0.2211,-0.0568,0.1643,0.137675,29.995,-384.634897,-384.627244,-384.6263,-384.666619,9
42055,C1CC=CC#CCC=C1,0.875,89.69,-0.2167,-0.0161,0.2006,0.161247,31.769,-348.724871,-348.716763,-348.715819,-348.757306,9
42056,C1OC=NCC#CC=C1,2.5763,79.89,-0.2245,-0.0237,0.2007,0.125316,29.153,-400.700509,-400.692845,-400.691901,-400.732526,9
42057,C1CC=CC=CC#CC1,1.1505,93.38,-0.2077,-0.0358,0.1719,0.161512,31.568,-348.731848,-348.723779,-348.722834,-348.764238,9
42058,C1OCC#CC=CC=C1,1.1488,85.89,-0.2197,-0.048,0.1717,0.137336,30.036,-384.642332,-384.634508,-384.633564,-384.674504,9
42059,C1CC=CC=CC=CC1,0.5289,96.13,-0.2028,-0.0415,0.1613,0.185757,32.321,-349.962548,-349.954512,-349.953568,-349.994799,9
42060,C1C=CC=CC=CCO1,1.2367,88.1,-0.2147,-0.0582,0.1565,0.161875,30.836,-385.872966,-385.865141,-385.864197,-385.905107,9
42061,C1CC=CC=CCC=C1,0.1548,92.12,-0.2261,-0.0024,0.2236,0.184878,32.784,-349.957539,-349.949353,-349.948409,-349.989903,9
42062,C1C=CC=CCOC=N1,2.1669,80.5,-0.2404,-0.0263,0.2141,0.149419,30.141,-401.934567,-401.926802,-401.925858,-401.966675,9
42063,C1CN=COCCC#C1,1.845,79.74,-0.2428,0.0126,0.2554,0.149439,30.653,-401.91385,-401.905859,-401.904915,-401.946162,9
42064,C1CC#CCOCC=C1,1.3397,83.71,-0.2313,-0.0013,0.23,0.160211,32.127,-385.836214,-385.827853,-385.826908,-385.868879,9
42065,C1CC=CCCC#CC1,0.6577,90.91,-0.2185,0.019,0.2376,0.184393,33.647,-349.927608,-349.919073,-349.918129,-349.960247,9
42066,C1CN=COCC#CC1,1.1608,79.29,-0.247,0.0024,0.2494,0.149068,30.851,-401.905772,-401.897672,-401.896727,-401.938252,9
42067,C1CC=CCCC=CC1,0.048,93.06,-0.233,0.0209,0.2539,0.208854,34.191,-351.166813,-351.158386,-351.157442,-351.199312,9
42068,C1CN=COCCC=C1,2.0554,81.95,-0.2403,0.011,0.2513,0.173199,31.588,-403.146283,-403.138223,-403.137279,-403.178666,9
42069,C1CC=CCOC=NC1,2.0242,81.66,-0.249,-0.0021,0.247,0.173128,31.66,-403.143824,-403.135761,-403.134816,-403.176214,9
42070,C1CC=CCOCC=C1,1.7432,85.45,-0.246,0.0096,0.2556,0.185141,32.602,-387.079375,-387.07121,-387.070266,-387.111673,9
42071,C1CN=COCOC=N1,2.1167,70.54,-0.2542,-0.0052,0.2491,0.137668,28.975,-455.128326,-455.120674,-455.11973,-455.160474,9
42072,C1COCC=CCC#C1,0.9759,82.82,-0.2306,-0.0014,0.2293,0.160751,31.933,-385.841466,-385.83322,-385.832276,-385.873972,9
42073,C1COCC#CCC=C1,1.3731,83.06,-0.2327,0.0066,0.2393,0.160712,31.801,-385.840944,-385.832726,-385.831782,-385.873474,9
42074,C1CCC#CCC=CC1,0.8728,89.97,-0.2288,0.0155,0.2443,0.184726,33.458,-349.929765,-349.921276,-349.920332,-349.962435,9
42075,C1CC#CCN=COC1,2.902,79.42,-0.2341,0.006,0.2401,0.149046,30.801,-401.908428,-401.900394,-401.89945,-401.940716,9
42076,C1OCC#CCN=CO1,2.0154,72.2,-0.2483,-0.0074,0.2409,0.125302,29.054,-437.825901,-437.818185,-437.817241,-437.857952,9
42077,C1CC2(CO1)CC=CC2,1.5568,82.06,-0.2392,0.0257,0.2649,0.185054,30.941,-387.107269,-387.099338,-387.098393,-387.140221,9
42078,C1CC2(CO1)CN=CO2,1.0627,70.93,-0.2514,0.0203,0.2717,0.149865,28.356,-439.103732,-439.096165,-439.095221,-439.136654,9
42079,C1CCC2(C1)CC=CC2,0.1488,88.87,-0.2334,0.0316,0.265,0.208836,32.678,-351.187171,-351.178978,-351.178034,-351.220253,9
42080,C1CCC2(C1)CN=CO2,2.0789,77.91,-0.2419,0.0297,0.2716,0.173737,30.008,-403.186705,-403.178834,-403.177889,-403.221744,9
42081,C1COC2(C1)CC=CC2,1.3649,82.59,-0.2348,0.0285,0.2632,0.184645,31.243,-387.113943,-387.10602,-387.105075,-387.14689,9
42082,C1COC2(C1)CN=CO2,2.9081,71.06,-0.2519,0.0263,0.2782,0.150153,28.329,-439.117788,-439.110323,-439.109379,-439.150635,9
42083,C1COC2(O1)CC=CC2,0.9962,76.05,-0.2394,0.0289,0.2683,0.160406,29.766,-423.041857,-423.034105,-423.033161,-423.075113,9
42084,C1OCC2(CC=CC2)O1,1.0611,75.39,-0.2433,0.0215,0.2648,0.161022,29.428,-423.036711,-423.029066,-423.028122,-423.069437,9
42085,C1CC2(CCC=C2)CO1,1.5574,83.54,-0.2326,0.0252,0.2578,0.185203,30.963,-387.107404,-387.09946,-387.098516,-387.141203,9
42086,C1CC2(CO1)COC=N2,1.1093,71.42,-0.2434,0.0172,0.2606,0.150383,28.138,-439.100669,-439.093117,-439.092173,-439.13397,9
42087,C1CC2(CO1)OCC=C2,2.3611,77.12,-0.2329,0.0115,0.2444,0.16059,29.735,-423.032328,-423.024505,-423.023561,-423.065709,9
42088,C1OCC2(CCC=C2)O1,1.4511,76.83,-0.2423,0.017,0.2593,0.16093,29.57,-423.038001,-423.030219,-423.029275,-423.071133,9
42089,C1CCC2(C1)CCC=C2,0.1245,90.16,-0.2319,0.0295,0.2614,0.208898,32.825,-351.187491,-351.179176,-351.178232,-351.220836,9
42090,C1CCC2(C1)COC=N2,1.3064,78.26,-0.2431,0.0259,0.2689,0.173966,30.005,-403.183088,-403.175116,-403.174172,-403.217174,9
42091,C1CCC2(C1)C=CCO2,1.26,84.15,-0.2252,0.0197,0.245,0.184392,31.456,-387.114087,-387.105987,-387.105043,-387.147654,9
42092,C1COC2(C1)CCC=C2,1.2957,84.23,-0.2325,0.0247,0.2572,0.184708,31.334,-387.114814,-387.106804,-387.10586,-387.147983,9
42093,C1COC2(C1)OCC=C2,1.1978,77.05,-0.2452,0.0138,0.2591,0.160829,29.682,-423.045762,-423.03809,-423.037145,-423.078619,9
42094,C1CC2(C=C1)OCCO2,0.5447,77.39,-0.244,0.0185,0.2625,0.160653,29.766,-423.042555,-423.034755,-423.033811,-423.075878,9
42095,C1COCC12CCOC2,2.4329,77.07,-0.2507,0.079,0.3297,0.185293,30.766,-424.233857,-424.225711,-424.224767,-424.267605,9
42096,C1CC2(CO1)COCO2,1.493,70.32,-0.2487,0.0841,0.3327,0.16126,29.23,-460.162629,-460.154828,-460.153884,-460.196166,9
42097,C1COCC12OCCO2,2.4922,70.75,-0.243,0.0878,0.3308,0.160641,29.592,-460.166071,-460.158111,-460.157167,-460.200234,9
42098,C1CCC2(C1)CCCC2,0.021,90.62,-0.2944,0.0685,0.3628,0.232893,34.267,-352.393589,-352.384846,-352.383902,-352.427678,9
42099,C1CCC2(C1)CCCO2,1.2677,84.66,-0.2385,0.0806,0.3191,0.208643,32.744,-388.321931,-388.313517,-388.312573,-388.356664,9
42100,C1CCC2(C1)CCOC2,1.7293,83.69,-0.2373,0.0676,0.3048,0.208721,32.671,-388.313393,-388.304718,-388.303774,-388.348695,9
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42208,C1CC=C(C1)C(=O)C#N,4.9377,79.23,-0.2736,-0.0994,0.1742,0.124685,29.661,-400.789028,-400.780724,-400.77978,-400.822826,9
42209,C1C=C(CO1)C(=O)C#N,3.7268,72.28,-0.2633,-0.1116,0.1517,0.100276,28.104,-436.701394,-436.693181,-436.692237,-436.735492,9
42210,C1CNC=C1C(=O)C#N,7.6247,79.85,-0.2227,-0.0717,0.151,0.113877,29.296,-416.845148,-416.836877,-416.835932,-416.878734,9
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42212,C1COC(=N1)C(=O)C#N,4.8241,66.59,-0.2799,-0.1194,0.1605,0.089305,27.071,-452.763326,-452.755329,-452.754385,-452.797288,9
42213,N=C(C#N)N1C2CC1C2,5.8298,76.62,-0.2525,-0.0455,0.207,0.125376,28.483,-396.863135,-396.855612,-396.854668,-396.895615,9
42214,O=C(C#C)C1C2CC1C2,2.7291,80.45,-0.2575,-0.0591,0.1985,0.135429,30.124,-384.610949,-384.603025,-384.602081,-384.644034,9
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42219,O=C(C#N)C1C2CC1O2,2.3682,67.82,-0.2652,-0.0991,0.1661,0.099896,27.45,-436.619879,-436.612303,-436.611358,-436.652988,9
42220,O=C(C#N)C1C2CN1C2,4.3887,71.29,-0.2596,-0.0971,0.1625,0.112933,27.644,-416.731127,-416.723526,-416.722581,-416.764433,9
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42222,N=C(C#N)N1C2CCC12,5.7605,77.68,-0.2527,-0.0501,0.2026,0.124717,29.44,-396.888308,-396.880361,-396.879417,-396.92135,9
42223,O=C(C#C)C1C2CCC12,2.6815,81.76,-0.2486,-0.0562,0.1924,0.135071,31.07,-384.635293,-384.627053,-384.626108,-384.668799,9
42224,O=C(C#C)C1C2CCN12,1.9937,79.32,-0.2438,-0.0676,0.1762,0.123295,30.231,-400.669684,-400.661582,-400.660638,-400.703078,9
42225,O=C(C#C)C1C2COC12,3.5504,75.04,-0.2439,-0.0576,0.1863,0.110948,29.466,-420.548223,-420.540251,-420.539307,-420.581415,9
42226,O=C(C#C)N1C2CCC12,3.7123,79.01,-0.2437,-0.0393,0.2044,0.123005,30.432,-400.685495,-400.677286,-400.676342,-400.718763,9
42227,O=C(C#N)C1C2CCC12,4.5227,76.13,-0.2751,-0.0833,0.1918,0.124464,29.271,-400.736793,-400.728847,-400.727903,-400.770159,9
42228,O=C(C#N)C1C2CCN12,3.8463,73.84,-0.2634,-0.0949,0.1686,0.112653,28.44,-416.769762,-416.761961,-416.761017,-416.802945,9
42229,O=C(C#N)C1C2COC12,4.9529,69.83,-0.2648,-0.0843,0.1805,0.100342,27.673,-436.649421,-436.641757,-436.640813,-436.682385,9
42230,O=C(C#N)N1C2CCC12,5.3439,73.87,-0.268,-0.0632,0.2047,0.112491,28.603,-416.787303,-416.779394,-416.778449,-416.820429,9
42231,N=C(C#C)N1CC(=O)C1,1.3642,76.08,-0.2429,-0.0463,0.1965,0.110461,31.041,-416.764607,-416.756044,-416.7551,-416.798392,9
42232,N=C(C#N)N1CC(=O)C1,3.4143,70.88,-0.2653,-0.0635,0.2019,0.099952,29.172,-432.866681,-432.858399,-432.857455,-432.900435,9
42233,N=C1CC(O1)C(=O)C#C,4.2416,71.27,-0.2704,-0.0757,0.1948,0.098773,29.87,-436.652532,-436.644109,-436.643165,-436.686821,9
42234,N=C1CC(O1)C(=O)C#N,1.9934,66.02,-0.2908,-0.1053,0.1855,0.087998,28.185,-452.750191,-452.742044,-452.7411,-452.784275,9
42235,C#CC(=O)C1CC(=O)C1,3.7089,74.28,-0.2517,-0.0704,0.1813,0.109332,31.198,-420.610221,-420.60147,-420.600525,-420.645281,9
42236,O=C(C#C)C1CC(=O)N1,4.6291,70.25,-0.2591,-0.0755,0.1836,0.098868,30.363,-436.679192,-436.670644,-436.6697,-436.713452,9
42237,O=C(C#C)C1CC(=O)O1,1.7378,65.03,-0.284,-0.0832,0.2008,0.08686,28.846,-456.558276,-456.550062,-456.549118,-456.592268,9
42238,C#CC(=O)N1CC(=O)C1,2.6333,71.64,-0.2634,-0.0523,0.2111,0.098307,30.16,-436.668688,-436.660118,-436.659174,-436.702933,9
42239,C1C(CC1=O)C(=O)C#N,1.594,68.95,-0.2676,-0.099,0.1686,0.098689,29.445,-436.709154,-436.700703,-436.699758,-436.743824,9
42240,O=C(C#N)C1CC(=O)N1,2.2113,65.34,-0.2767,-0.1044,0.1723,0.088103,28.694,-452.777107,-452.768805,-452.767861,-452.811285,9
42241,O=C(C#N)C1CC(=O)O1,3.9307,60.44,-0.3087,-0.1133,0.1954,0.076047,27.199,-472.654734,-472.646781,-472.645837,-472.688573,9
42242,C1C(=O)CN1C(=O)C#N,2.7129,66.59,-0.2884,-0.0729,0.2154,0.087686,28.397,-452.769383,-452.761028,-452.760084,-452.804369,9
42243,N=C(C#C)N1CC1C#C,2.9566,80.81,-0.247,-0.0309,0.216,0.109989,32.647,-379.565815,-379.556948,-379.556004,-379.599716,9
42244,N=C(C#C)N1CC1C#N,4.6375,75.68,-0.2672,-0.0462,0.2209,0.099531,30.629,-395.66875,-395.660217,-395.659273,-395.70253,9
42245,N=C(C#N)N1CC1C#C,5.2307,74.99,-0.2656,-0.0545,0.2111,0.099503,30.662,-395.667838,-395.659303,-395.658359,-395.701511,9
42246,N=C(C#N)N1CC1C#N,6.5369,70.09,-0.2924,-0.0703,0.2221,0.089015,28.698,-411.768405,-411.760195,-411.759251,-411.801973,9
42247,O=C(C#C)C1CC1C#C,2.8814,81.15,-0.2522,-0.0616,0.1906,0.109295,32.799,-383.419313,-383.410324,-383.40938,-383.453572,9
42248,O=C(C#C)C1CC1C#N,5.9748,75.41,-0.2802,-0.077,0.2031,0.099085,30.625,-399.5249,-399.51629,-399.515345,-399.559021,9
42249,O=C(C#C)C1NC1C#C,4.0859,77.51,-0.2549,-0.0655,0.1895,0.097729,31.928,-399.451009,-399.442127,-399.441183,-399.4854,9
42250,O=C(C#C)C1NC1C#N,6.9153,71.96,-0.2781,-0.0817,0.1964,0.087371,29.884,-415.554906,-415.546373,-415.545428,-415.589184,9
42251,O=C(C#C)C1OC1C#C,3.7029,73.17,-0.2693,-0.0748,0.1945,0.084897,31.114,-419.331589,-419.322804,-419.32186,-419.365909,9
42252,O=C(C#C)C1OC1C#N,5.921,67.84,-0.2894,-0.0919,0.1975,0.074501,29.102,-435.433168,-435.424725,-435.423781,-435.467381,9
42253,O=C(C#C)N1CC1C#C,3.4711,76.92,-0.2603,-0.0459,0.2144,0.097723,31.742,-399.463822,-399.454993,-399.454049,-399.497809,9
42254,O=C(C#C)N1CC1C#N,5.5741,71.66,-0.2818,-0.0621,0.2197,0.087354,29.684,-415.566911,-415.558433,-415.557488,-415.600739,9
42255,O=C(C#N)C1CC1C#C,4.0337,75.82,-0.2695,-0.0889,0.1805,0.098731,30.954,-399.519773,-399.511097,-399.510153,-399.553828,9
42256,O=C(C#N)C1CC1C#N,5.6116,69.86,-0.3101,-0.1059,0.2041,0.088441,28.861,-415.623059,-415.614737,-415.613793,-415.657008,9
42257,O=C(C#N)C1NC1C#C,4.2586,72.21,-0.275,-0.0938,0.1812,0.087103,30.117,-415.551073,-415.542492,-415.541547,-415.585274,9
42258,O=C(C#N)C1NC1C#N,5.9375,66.4,-0.3065,-0.1113,0.1952,0.07669,28.133,-431.652651,-431.644403,-431.643459,-431.686754,9
42259,O=C(C#N)C1OC1C#C,3.1022,67.96,-0.29,-0.1042,0.1858,0.074219,29.343,-435.430107,-435.421611,-435.420666,-435.464258,9
42260,O=C(C#N)C1OC1C#N,4.2408,62.4,-0.3213,-0.1225,0.1987,0.063775,27.391,-451.52923,-451.521063,-451.520119,-451.563265,9
42261,O=C(C#N)N1CC1C#C,4.5005,71.66,-0.2797,-0.071,0.2087,0.087177,29.912,-415.564508,-415.555969,-415.555024,-415.598385,9
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42263,N=C(C#N)N1CC2CC12,5.8357,76.27,-0.2446,-0.0395,0.205,0.125134,29.281,-396.89529,-396.887403,-396.886459,-396.928271,9
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42279,N=C(C#N)N1CC=CC1,6.0133,77.42,-0.2403,-0.0351,0.2052,0.125649,29.454,-396.944647,-396.936505,-396.935561,-396.978053,9
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42284,O=C(C#N)C1CN=CO1,2.5103,63.93,-0.2782,-0.1004,0.1779,0.089285,26.817,-452.764714,-452.756873,-452.755929,-452.798464,9
42285,C1C=CCN1C(=O)C#N,5.4504,72.88,-0.2602,-0.0493,0.2109,0.113577,28.544,-416.849015,-416.840995,-416.840051,-416.882354,9
42286,N=C(C#C)N1CCC1=O,3.2234,76.82,-0.2586,-0.0446,0.214,0.111695,30.549,-416.793797,-416.785321,-416.784377,-416.8275,9
42287,N=C(C#N)N1CCC1=N,3.358,75.97,-0.2647,-0.0681,0.1966,0.113001,29.874,-412.989898,-412.981422,-412.980478,-413.02462,9
42288,N=C(C#N)N1CCC1=O,4.6317,70.77,-0.2817,-0.0734,0.2083,0.101382,28.552,-432.897855,-432.889691,-432.888746,-432.931419,9
42289,N=C1CCN1C(=O)C#C,1.0012,76.37,-0.26,-0.0559,0.2041,0.111813,30.526,-416.793307,-416.784818,-416.783874,-416.826954,9
42290,N=C1CCN1C(=O)C#N,4.21,71.18,-0.2821,-0.08,0.2021,0.101134,28.769,-432.892658,-432.884456,-432.883512,-432.926168,9
42291,N=C1OCC1C(=O)C#C,2.2432,70.23,-0.273,-0.0717,0.2014,0.099204,29.674,-436.652715,-436.644332,-436.643388,-436.686853,9
42292,N=C1OCC1C(=O)C#N,4.0458,65.16,-0.291,-0.1012,0.1898,0.08853,27.928,-452.750191,-452.742099,-452.741154,-452.784135,9
42293,O=C(C#C)C1CNC1=O,2.68,70.81,-0.2604,-0.0665,0.1939,0.099241,30.24,-436.678917,-436.670301,-436.669357,-436.71329,9
42294,O=C(C#C)C1COC1=O,3.3326,65.92,-0.281,-0.0793,0.2016,0.087258,28.606,-456.557283,-456.549079,-456.548135,-456.591296,9
42295,C#CC(=O)N1CCC1=O,2.0147,71.93,-0.2674,-0.0607,0.2067,0.099513,29.618,-436.695008,-436.686613,-436.685669,-436.728708,9
42296,C1CN(C1=O)C(=O)C#N,5.7582,66.84,-0.2908,-0.0859,0.2049,0.088889,27.841,-452.793086,-452.784992,-452.784048,-452.826628,9
42297,N=C(C#C)N1CCN=C1,1.0272,81.38,-0.2313,-0.0345,0.1968,0.125154,30.249,-396.907044,-396.898694,-396.89775,-396.940649,9
42298,N=C(C#N)N1CCC=C1,5.5961,82.06,-0.2185,-0.0473,0.1712,0.125512,29.813,-396.946638,-396.938193,-396.937249,-396.981672,9
42299,N=C(C#N)N1CCN=C1,3.0944,76.21,-0.2497,-0.0649,0.1849,0.114415,28.49,-413.005142,-412.99697,-412.996026,-413.039303,9
42300,O=C(C#C)C1CCC=C1,2.5519,81.09,-0.2399,-0.057,0.1829,0.135085,31.369,-384.680391,-384.671777,-384.670833,-384.714866,9
42301,O=C(C#C)C1COC=N1,1.8487,69.26,-0.2547,-0.0671,0.1876,0.100316,28.436,-436.668152,-436.660069,-436.659125,-436.702117,9
42302,O=C(C#C)C1OCC=C1,3.5225,74.47,-0.2379,-0.0614,0.1766,0.110741,29.863,-420.595757,-420.58741,-420.586466,-420.629735,9
42303,C#CC(=O)N1CCC=C1,3.4524,82.95,-0.2132,-0.0323,0.1809,0.124181,30.578,-400.751259,-400.742835,-400.74189,-400.784935,9
42304,C#CC(=O)N1CCN=C1,1.2092,77.13,-0.2463,-0.0492,0.1971,0.112984,29.294,-416.810436,-416.802197,-416.801253,-416.84399,9
42305,O=C(C#N)C1CCC=C1,3.8486,75.61,-0.2604,-0.0844,0.176,0.124462,29.588,-400.781144,-400.772828,-400.771884,-400.815415,9
42306,O=C(C#N)C1COC=N1,3.9501,63.84,-0.2757,-0.0962,0.1796,0.089678,26.65,-452.766874,-452.759086,-452.758142,-452.800663,9
42307,O=C(C#N)C1NCC=C1,4.9329,71.86,-0.2409,-0.0803,0.1607,0.112854,29.276,-416.819718,-416.811425,-416.810481,-416.853883,9
42308,O=C(C#N)C1OCC=C1,3.9818,69.01,-0.2599,-0.0893,0.1707,0.100049,28.138,-436.695579,-436.687505,-436.686561,-436.729405,9
42309,C1CN(C=C1)C(=O)C#N,5.3026,77.44,-0.2342,-0.0558,0.1785,0.11375,28.666,-416.853246,-416.845166,-416.844222,-416.88669,9
42310,C1CN(C=N1)C(=O)C#N,3.6359,71.77,-0.2688,-0.0736,0.1952,0.102414,27.481,-432.910127,-432.902207,-432.901263,-432.943477,9
42311,N=C(C#N)N1CCCC1,6.2813,79.88,-0.2379,-0.0322,0.2057,0.149923,30.958,-398.154051,-398.14551,-398.144566,-398.187969,9
42312,C#CC(=O)C1CCCC1,2.8095,82.4,-0.2599,-0.0539,0.206,0.159076,32.87,-385.887765,-385.878766,-385.877822,-385.923391,9
42313,O=C(C#C)C1CCCO1,3.4927,75.29,-0.2475,-0.0583,0.1892,0.135136,31.273,-421.805991,-421.797263,-421.796318,-421.840663,9
42314,O=C(C#C)C1CCOC1,1.9813,75.29,-0.2589,-0.0633,0.1956,0.135394,31.122,-421.805212,-421.796464,-421.79552,-421.840551,9
42315,O=C(C#C)C1COCO1,3.0662,68.0,-0.2611,-0.0685,0.1926,0.111271,29.517,-457.726139,-457.717662,-457.716718,-457.760688,9
42316,C#CC(=O)C1OCCO1,1.5721,68.74,-0.2485,-0.0703,0.1781,0.111246,29.623,-457.726452,-457.71794,-457.716995,-457.760916,9
42317,C#CC(=O)N1CCCC1,4.1733,80.62,-0.2391,-0.0217,0.2174,0.148234,31.942,-401.955589,-401.946848,-401.945904,-401.989628,9
42318,C1CCC(C1)C(=O)C#N,3.905,77.06,-0.2906,-0.0816,0.209,0.148527,31.08,-401.988808,-401.980133,-401.979189,-402.023817,9
42319,O=C(C#N)C1CCCN1,3.1889,73.91,-0.2402,-0.0902,0.15,0.137185,30.431,-418.029567,-418.02105,-418.020106,-418.063928,9
42320,O=C(C#N)C1CCCO1,3.8871,69.82,-0.2692,-0.0881,0.1812,0.124316,29.597,-437.90655,-437.898079,-437.897135,-437.940915,9
42321,O=C(C#N)C1CCOC1,2.9372,70.12,-0.2758,-0.0921,0.1837,0.124756,29.368,-437.904849,-437.896379,-437.895435,-437.940091,9
42322,O=C(C#N)C1COCO1,2.3098,62.92,-0.2852,-0.0976,0.1876,0.100488,27.835,-473.824722,-473.816491,-473.815547,-473.859296,9
42323,C1COC(O1)C(=O)C#N,4.0928,62.67,-0.2772,-0.0946,0.1827,0.100415,28.031,-473.82768,-473.819443,-473.818499,-473.86177,9
42324,C1CCN(C1)C(=O)C#N,5.7382,75.25,-0.2632,-0.0462,0.217,0.137816,30.064,-418.058619,-418.050207,-418.049263,-418.092466,9
42325,C#CC#CC(=O)C1CC1,2.8926,94.44,-0.2605,-0.0779,0.1825,0.110292,32.084,-383.438481,-383.429503,-383.428559,-383.473178,9
42326,O=C(C#CC#C)C1CN1,2.9808,91.4,-0.2629,-0.0884,0.1745,0.099308,30.913,-399.477494,-399.46875,-399.467806,-399.511851,9
42327,O=C(C#CC#C)C1CO1,2.7521,83.56,-0.2661,-0.0874,0.1786,0.086267,30.268,-419.352049,-419.343378,-419.342434,-419.386449,9
42328,C#CC#CC(=O)N1CC1,3.4556,89.35,-0.2571,-0.0687,0.1885,0.098845,31.005,-399.482956,-399.474143,-399.473199,-399.517398,9
42329,C1CC1C(=O)C#CC#N,4.468,85.62,-0.2874,-0.1032,0.1842,0.100058,29.873,-399.534679,-399.526077,-399.525132,-399.569242,9
42330,O=C(C#CC#N)C1CN1,2.8904,82.69,-0.2797,-0.1138,0.1659,0.088989,28.765,-415.572482,-415.564098,-415.563154,-415.606702,9
42331,O=C(C#CC#N)C1CO1,3.9019,75.18,-0.2931,-0.1132,0.18,0.075876,28.209,-435.447239,-435.438904,-435.43796,-435.481502,9
42332,C1CN1C(=O)C#CC#N,4.9225,81.14,-0.2821,-0.0938,0.1884,0.088614,28.824,-415.57941,-415.570958,-415.570014,-415.613723,9
42333,C1CC(C1)C(=O)C2CC2,2.5709,84.66,-0.238,-0.0101,0.2279,0.182828,33.234,-387.090747,-387.081754,-387.08081,-387.125805,9
42334,O=C(C1CC1)C1CCO1,3.7764,76.98,-0.2347,-0.016,0.2187,0.158847,31.506,-423.007137,-422.998301,-422.997357,-423.04247,9
42335,C1CC1C(=O)C2COC2,3.3971,76.78,-0.2487,-0.0205,0.2283,0.158992,31.398,-423.00698,-422.998158,-422.997214,-423.042353,9
42336,C1CN(C1)C(=O)C2CC2,3.7238,82.79,-0.2318,0.0287,0.2605,0.171754,32.263,-403.1549,-403.145881,-403.144937,-403.190247,9
42337,C1CC(C1)C(=O)N2CC2,2.8223,81.66,-0.244,0.0011,0.245,0.171418,32.167,-403.137027,-403.128173,-403.127229,-403.172468,9
42338,O=C(C1CCO1)N1CC1,1.8327,73.47,-0.2381,-0.0058,0.2322,0.14766,30.488,-439.056126,-439.047536,-439.046592,-439.09061,9
42339,O=C(C1CN1)C1CCC1,2.4772,81.44,-0.2521,-0.0241,0.228,0.171848,32.111,-403.130838,-403.122041,-403.121097,-403.165677,9
42340,O=C(C1CN1)C1CCO1,2.71,73.72,-0.2463,-0.0304,0.2159,0.147957,30.359,-439.046614,-439.03804,-439.037096,-439.081285,9
42341,O=C(C1CN1)C1COC1,2.8829,73.65,-0.2553,-0.0348,0.2206,0.148027,30.264,-439.04632,-439.037702,-439.036758,-439.081445,9
42342,O=C(C1CN1)N1CCC1,4.2148,79.1,-0.2426,0.0157,0.2583,0.160838,31.132,-419.195638,-419.186839,-419.185895,-419.230617,9
42343,O=C(C1CO1)C1CCC1,2.1762,76.53,-0.2468,-0.0332,0.2136,0.158835,31.58,-423.005633,-422.996899,-422.995954,-423.040784,9
42344,O=C(C1CO1)C1CCO1,3.0507,69.06,-0.2418,-0.0388,0.203,0.134567,29.971,-458.922373,-458.913747,-458.912803,-458.957641,9
42345,O=C(C1CO1)C1COC1,2.9338,68.93,-0.2527,-0.0449,0.2077,0.135005,29.773,-458.921208,-458.912666,-458.911722,-458.956456,9
42346,O=C(C1CO1)N1CCC1,4.3446,75.3,-0.2397,0.0047,0.2445,0.147599,30.616,-439.06826,-439.059488,-439.058544,-439.103236,9
42347,C1CN1C(=O)C2COC2,4.0282,73.92,-0.2475,-0.01,0.2375,0.147687,30.344,-439.053002,-439.044363,-439.043419,-439.088146,9
42348,C1CN(C1)C(=O)N2CC2,3.2393,78.23,-0.2352,0.0386,0.2739,0.160175,31.214,-419.196752,-419.187976,-419.187032,-419.231286,9
42349,C#CCC(=O)C#CC#C,3.2509,91.56,-0.2682,-0.0845,0.1838,0.084474,33.025,-382.209144,-382.199638,-382.198694,-382.244556,9
42350,C#CCC(=O)C#CC#N,3.2368,82.85,-0.2851,-0.1109,0.1742,0.074241,30.791,-398.304051,-398.294939,-398.293995,-398.339242,9
42351,C#CC#CC(=O)CC#N,6.5845,85.87,-0.284,-0.1005,0.1835,0.074261,30.885,-398.314558,-398.305448,-398.304504,-398.349805,9
42352,C(C#N)C(=O)C#CC#N,2.5823,77.01,-0.3165,-0.1276,0.189,0.063953,28.744,-414.407554,-414.398816,-414.397872,-414.442572,9
42353,C#CCC(=O)C(=O)C#C,0.8503,72.68,-0.2574,-0.1102,0.1472,0.083873,32.619,-419.371806,-419.362303,-419.361359,-419.407494,9
42354,C#CCC(=O)C(=O)C#N,3.449,67.21,-0.2809,-0.1403,0.1406,0.073234,30.835,-435.46805,-435.45885,-435.457906,-435.50348,9
42355,C#CC(=O)C(=O)CC#N,4.289,67.6,-0.2797,-0.1261,0.1536,0.073613,30.516,-435.477281,-435.468165,-435.467221,-435.512738,9
42356,C#CCC(=O)C1CCC1,2.1967,81.36,-0.2417,-0.0206,0.2211,0.157284,34.12,-385.86366,-385.854224,-385.85328,-385.899377,9
42357,O=C(CC#C)C1CCO1,1.614,74.21,-0.2377,-0.0306,0.2071,0.133409,32.421,-421.781832,-421.772576,-421.771632,-421.817832,9
42358,C#CCC(=O)C1COC1,3.0225,73.59,-0.2509,-0.0301,0.2208,0.133473,32.271,-421.779881,-421.770678,-421.769734,-421.815373,9
42359,C#CCC(=O)N1CCC1,3.7561,79.1,-0.2374,0.0221,0.2595,0.146299,33.133,-401.928333,-401.918877,-401.917933,-401.964142,9
42360,C1CC(C1)C(=O)CC#N,1.8305,76.68,-0.2644,-0.0373,0.2271,0.146998,32.067,-401.970824,-401.961775,-401.960831,-402.006107,9
42361,O=C(CC#N)C1CCO1,0.0602,69.22,-0.2575,-0.0437,0.2137,0.122865,30.418,-437.886621,-437.877722,-437.876778,-437.922021,9
42362,C1C(CO1)C(=O)CC#N,5.1975,69.83,-0.2672,-0.0469,0.2204,0.122967,30.297,-437.883659,-437.87472,-437.873775,-437.919425,9
42363,C1CN(C1)C(=O)CC#N,3.7694,74.34,-0.253,0.0049,0.258,0.13613,31.018,-418.036178,-418.027154,-418.02621,-418.071401,9
42364,C#CCC(=O)CC1CC1,2.4064,81.1,-0.2389,-0.0172,0.2217,0.156425,35.197,-385.85914,-385.849386,-385.848442,-385.895274,9
42365,O=C(CC#C)CC1CN1,2.2147,77.68,-0.2437,-0.0267,0.2171,0.145506,34.085,-401.899644,-401.890166,-401.889222,-401.934985,9
42366,O=C(CC#C)CC1CO1,3.0073,74.49,-0.2503,-0.024,0.2263,0.132103,33.55,-421.782092,-421.772513,-421.771569,-421.818462,9
42367,C#CCC(=O)CN1CC1,2.7713,78.78,-0.2383,-0.0182,0.2201,0.14417,34.24,-401.890722,-401.8811,-401.880156,-401.927085,9
42368,C#CCC(=O)NC1CC1,3.0714,78.93,-0.2416,0.0282,0.2698,0.145726,34.513,-401.93185,-401.922243,-401.921299,-401.968102,9
42369,C#CCC(=O)OC1CC1,1.6457,75.0,-0.2587,0.0082,0.2669,0.132875,33.321,-421.804782,-421.795337,-421.794393,-421.841856,9
42370,C1CC1CC(=O)CC#N,3.9177,76.14,-0.2629,-0.0417,0.2212,0.146281,33.045,-401.963791,-401.95447,-401.953526,-401.999304,9
42371,O=C(CC#N)CC1CN1,6.0532,73.86,-0.2674,-0.0425,0.2248,0.134903,32.155,-418.003162,-417.993946,-417.993001,-418.03868,9
42372,O=C(CC#N)CC1CO1,6.6802,70.42,-0.2709,-0.0401,0.2307,0.122192,31.342,-437.888115,-437.879029,-437.878085,-437.923547,9
42373,C1CN1CC(=O)CC#N,3.6934,73.14,-0.2564,-0.043,0.2134,0.13441,32.026,-417.998152,-417.989017,-417.988072,-418.033421,9
42374,C1CC1NC(=O)CC#N,1.2911,74.16,-0.2624,0.0098,0.2722,0.135387,32.498,-418.03856,-418.029301,-418.028356,-418.074625,9
42375,C1CC1OC(=O)CC#N,2.4473,70.29,-0.288,-0.0099,0.2781,0.122596,31.261,-437.911934,-437.902874,-437.90193,-437.948333,9
42376,C#CC#CCC(=O)C#C,3.1226,89.31,-0.2491,-0.0684,0.1807,0.084659,32.878,-382.208789,-382.199355,-382.19841,-382.244081,9
42377,C#CC#CCC(=O)C#N,3.0199,83.38,-0.2635,-0.0976,0.1659,0.074018,31.068,-398.307119,-398.297994,-398.29705,-398.342172,9
42378,C#CC(=O)CC#CC#N,6.9089,81.47,-0.2878,-0.083,0.2048,0.074485,30.595,-398.308192,-398.299146,-398.298201,-398.343374,9
42379,C(C#CC#N)C(=O)C#N,3.1471,75.42,-0.3083,-0.1132,0.1951,0.063795,28.856,-414.404551,-414.3958,-414.394856,-414.439482,9
42380,C#CC(=N)NC(=N)C#C,1.6129,82.47,-0.2416,-0.0517,0.1899,0.099116,32.937,-395.662548,-395.653363,-395.652419,-395.697647,9
42381,C#CC(=N)NC(=N)C#N,4.8281,77.37,-0.264,-0.0729,0.1911,0.088564,31.037,-411.764391,-411.755526,-411.754582,-411.79951,9
42382,C(#N)C(=N)NC(=N)C#N,1.347,71.67,-0.2867,-0.0948,0.1918,0.077896,29.21,-427.862663,-427.854093,-427.853149,-427.897769,9
42383,C#CC(=N)NC(=O)C#C,5.3915,77.35,-0.2605,-0.0621,0.1983,0.086447,32.157,-415.556772,-415.54762,-415.546676,-415.591713,9
42384,N=C(OC(=O)C#C)C#C,2.27,71.3,-0.2849,-0.0649,0.2201,0.073624,30.812,-435.430285,-435.421386,-435.420442,-435.465023,9
42385,N=C(OC(=O)C#C)C#N,2.5412,66.62,-0.3074,-0.0886,0.2188,0.062841,29.078,-451.527489,-451.518858,-451.517914,-451.562355,9
42386,N=C(OC(=O)C#N)C#N,2.3438,61.09,-0.339,-0.1125,0.2266,0.052204,27.294,-467.622038,-467.613719,-467.612774,-467.656715,9
42387,C#CC(=O)NC(=O)C#C,6.102,72.32,-0.2707,-0.0768,0.1939,0.074041,31.165,-435.454215,-435.445186,-435.444242,-435.488988,9
42388,C1CC1CC(=O)C2CC2,2.4246,84.34,-0.2395,-0.0069,0.2326,0.181699,34.396,-387.087743,-387.078387,-387.077442,-387.123307,9
42389,O=C(CC1CC1)C1CN1,2.7836,80.33,-0.2514,-0.0245,0.2269,0.171002,33.163,-403.125839,-403.116699,-403.115754,-403.161672,9
42390,O=C(CC1CC1)C1CO1,1.9338,76.29,-0.2473,-0.0255,0.2218,0.157432,32.843,-423.002503,-422.993349,-422.992405,-423.038217,9
42391,C1CC1CC(=O)N2CC2,2.6994,80.47,-0.2443,0.006,0.2503,0.170263,33.343,-403.133443,-403.12422,-403.123276,-403.169134,9
42392,O=C(CC1CN1)C1CC1,1.8066,80.66,-0.242,-0.0165,0.2256,0.170899,33.3,-403.125071,-403.11595,-403.115006,-403.16036,9
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42394,O=C(CC1CN1)C1CO1,3.1869,72.99,-0.2421,-0.0353,0.2068,0.146762,31.634,-439.041446,-439.032583,-439.031639,-439.076459,9
42395,O=C(CC1NC1)N1CC1,2.4852,77.0,-0.2404,0.0094,0.2498,0.159798,32.114,-419.17596,-419.167107,-419.166163,-419.210457,9
42396,O=C(CC1CO1)C1CC1,3.5181,77.49,-0.2473,-0.014,0.2333,0.157714,32.672,-423.009279,-423.000157,-422.999213,-423.044843,9
42397,O=C(CC1CO1)C1CN1,1.71,73.26,-0.2588,-0.0308,0.228,0.146686,31.558,-439.049223,-439.040297,-439.039353,-439.084524,9
42398,O=C(CC1CO1)C1CO1,1.8711,69.12,-0.2507,-0.0346,0.2161,0.134246,30.822,-458.926122,-458.917513,-458.916569,-458.960277,9
42399,O=C(CC1OC1)N1CC1,2.6791,73.4,-0.2462,0.0035,0.2497,0.146833,31.399,-439.057214,-439.048421,-439.047477,-439.091772,9
42400,C1CC1C(=O)CN2CC2,2.2709,81.35,-0.2384,-0.0129,0.2255,0.170179,33.25,-403.119257,-403.110117,-403.109173,-403.154699,9
42401,O=C(CN1CC1)C1NC1,2.9437,77.2,-0.2109,-0.0219,0.189,0.158786,32.595,-419.150593,-419.141641,-419.140696,-419.18543,9
42402,O=C(CN1CC1)C1OC1,3.7481,73.65,-0.2445,-0.0327,0.2118,0.145907,31.627,-439.031764,-439.022815,-439.021871,-439.067173,9
42403,C1CN1CC(=O)N2CC2,2.4303,77.77,-0.2411,0.0024,0.2435,0.15899,32.14,-419.164979,-419.156043,-419.155099,-419.19973,9
42404,C1CC1C(=O)NC2CC2,3.2502,81.76,-0.2395,0.0312,0.2707,0.171079,33.832,-403.155389,-403.146198,-403.145253,-403.190538,9
42405,O=C(NC1CC1)C1CN1,3.4744,78.08,-0.2496,0.0165,0.2662,0.160102,32.697,-419.195988,-419.186975,-419.186031,-419.231218,9
42406,O=C(NC1CC1)C1CO1,2.4556,73.12,-0.2451,0.0129,0.258,0.147186,31.931,-439.074031,-439.06519,-439.064246,-439.108933,9
42407,C1CC1NC(=O)N2CC2,2.5812,77.86,-0.2372,0.0363,0.2735,0.159406,32.73,-419.196671,-419.187582,-419.186638,-419.232357,9
42408,C1CC1C(=O)OC2CC2,1.6389,78.4,-0.2656,0.0151,0.2807,0.158496,32.485,-423.033876,-423.024975,-423.024031,-423.068939,9
42409,O=C(OC1CC1)C1CN1,2.2174,74.97,-0.2578,0.0005,0.2583,0.147458,31.394,-439.07292,-439.064201,-439.063256,-439.107932,9
42410,O=C(OC1CC1)C1CO1,1.9743,70.23,-0.2674,-0.0072,0.2601,0.134179,30.874,-458.946388,-458.93765,-458.936706,-458.982019,9
42411,C1CC1OC(=O)N2CC2,2.1844,74.62,-0.2566,0.0317,0.2883,0.146768,31.495,-439.073239,-439.064417,-439.063472,-439.108513,9
42412,C1CC(C1)NC(=N)C#N,3.2721,81.67,-0.2457,-0.0404,0.2053,0.148526,32.61,-398.134076,-398.125019,-398.124075,-398.169434,9
42413,C1C(CO1)NC(=N)C#N,1.2744,73.75,-0.2579,-0.05,0.2079,0.124575,30.815,-434.049206,-434.040293,-434.039349,-434.08492,9
42414,C#CC(=O)CC1CCC1,2.8892,82.58,-0.2578,-0.058,0.1998,0.157643,33.76,-385.85835,-385.849014,-385.848069,-385.894043,9
42415,C1CC(C1)CC(=O)C#N,3.7414,77.57,-0.2872,-0.0857,0.2016,0.146987,32.022,-401.959195,-401.950139,-401.949194,-401.994707,9
42416,O=C(CC1CCO1)C#C,3.6406,76.21,-0.2472,-0.0587,0.1886,0.133406,32.24,-421.781251,-421.772017,-421.771073,-421.817125,9
42417,O=C(CC1CCO1)C#N,5.2441,70.63,-0.2677,-0.0877,0.1801,0.123125,30.279,-437.88057,-437.871656,-437.870712,-437.916401,9
42418,C#CC(=O)CC1COC1,3.4146,75.57,-0.2456,-0.0641,0.1814,0.133522,32.06,-421.778335,-421.76911,-421.768166,-421.814082,9
42419,C1C(CO1)CC(=O)C#N,2.4184,70.16,-0.2587,-0.0936,0.165,0.122869,30.28,-437.877725,-437.868784,-437.867839,-437.913382,9
42420,C#CC(=O)CN1CCC1,3.0106,79.64,-0.225,-0.0573,0.1677,0.145707,32.819,-401.892874,-401.883667,-401.882723,-401.928282,9
42421,C1CN(C1)CC(=O)C#N,4.5221,74.9,-0.2412,-0.0846,0.1566,0.13503,31.118,-417.994269,-417.985296,-417.984352,-418.029757,9
42422,C#CC(=O)NC1CCC1,3.668,82.64,-0.252,-0.0249,0.2271,0.146908,33.311,-401.932344,-401.923199,-401.922255,-401.967422,9
42423,O=C([N-]C1C[NH2+]C1)C#N,12.9644,74.76,-0.2063,-0.0107,0.1956,0.12613,29.631,-434.016751,-434.008559,-434.007615,-434.050254,9
42424,C#CC(=O)NC1COC1,3.0423,74.62,-0.258,-0.0345,0.2236,0.122935,31.542,-437.847953,-437.838956,-437.838012,-437.883169,9
42425,C#CC(=O)OC1CCC1,1.9259,77.24,-0.277,-0.0402,0.2368,0.134357,31.897,-421.808421,-421.799577,-421.798633,-421.843062,9
42426,C1CC(C1)OC(=O)C#N,4.5666,71.85,-0.3126,-0.0674,0.2452,0.123807,30.076,-437.908048,-437.899499,-437.898555,-437.94264,9
42427,C#CC(=O)OC1COC1,2.094,69.38,-0.259,-0.051,0.2081,0.110413,30.077,-457.72291,-457.71421,-457.713266,-457.757769,9
42428,C1C(CO1)OC(=O)C#N,2.8023,64.11,-0.2738,-0.0791,0.1947,0.09981,28.276,-473.82096,-473.812545,-473.811601,-473.855812,9
42429,N=C(NCC#N)C1CO1,3.0558,72.19,-0.2526,0.0025,0.2551,0.123887,31.666,-434.051931,-434.042778,-434.041834,-434.087601,9
42430,C#CCCC(=O)C1CC1,2.5473,83.64,-0.2456,-0.015,0.2306,0.156735,35.029,-385.86965,-385.859884,-385.85894,-385.905639,9
42431,O=C(CCC#C)C1CN1,1.9042,80.02,-0.2572,-0.0295,0.2278,0.145742,33.895,-401.908959,-401.89941,-401.898466,-401.944606,9
42432,O=C(CCC#C)C1CO1,2.0042,75.11,-0.2528,-0.0332,0.2196,0.132488,33.455,-421.783907,-421.774398,-421.773454,-421.819614,9
42433,C#CCCC(=O)N1CC1,3.0105,79.95,-0.2502,0.0012,0.2514,0.145186,34.025,-401.915063,-401.905359,-401.904415,-401.951695,9
42434,C1CC1C(=O)CCC#N,4.4052,78.63,-0.2635,-0.0283,0.2351,0.146543,32.9,-401.978353,-401.968973,-401.968029,-402.014121,9
42435,O=C(CCC#N)C1CN1,2.9496,75.07,-0.2705,-0.0429,0.2276,0.135484,31.804,-418.016967,-418.00779,-418.006845,-418.052431,9
42436,O=C(CCC#N)C1CO1,4.1802,70.21,-0.2715,-0.0469,0.2246,0.122264,31.34,-437.892054,-437.882927,-437.881983,-437.927567,9
42437,C1CN1C(=O)CCC#N,4.6561,75.01,-0.2652,-0.0116,0.2536,0.13499,31.912,-418.023666,-418.014346,-418.013402,-418.059898,9
42438,C#CCNC(=O)C1CC1,3.1172,81.18,-0.2488,0.023,0.2718,0.146279,34.312,-401.933822,-401.924265,-401.923321,-401.969809,9
42439,O=C(NCC#C)C1CN1,3.1134,77.4,-0.2543,0.0104,0.2647,0.13539,33.128,-417.97393,-417.964609,-417.963665,-418.009509,9
42440,O=C(NCC#C)C1CO1,2.2781,71.98,-0.2529,0.0082,0.2611,0.122421,32.388,-437.85199,-437.842815,-437.84187,-437.887394,9
42441,C#CCNC(=O)N1CC1,2.956,77.0,-0.247,0.0266,0.2736,0.134664,33.206,-417.974574,-417.965155,-417.964211,-418.010592,9
42442,C1CC1C(=O)NCC#N,4.1541,76.02,-0.2688,0.005,0.2737,0.136047,32.216,-418.040166,-418.031049,-418.030105,-418.075479,9
42443,O=C(NCC#N)C1CN1,2.471,72.25,-0.2649,-0.007,0.2579,0.125048,31.086,-434.079483,-434.07057,-434.069626,-434.114636,9
42444,O=C(NCC#N)C1CO1,2.9306,67.06,-0.2722,-0.009,0.2632,0.112116,30.298,-453.957948,-453.949189,-453.948245,-453.992945,9
42445,C1CN1C(=O)NCC#N,5.0387,71.96,-0.2636,0.0081,0.2718,0.12438,31.143,-434.080762,-434.07174,-434.070796,-434.116397,9
42446,C#CCOC(=O)C1CC1,1.527,76.1,-0.2715,0.0096,0.2811,0.133912,32.806,-421.810181,-421.800968,-421.800024,-421.845934,9
42447,O=C(OCC#C)C1CN1,1.7925,72.24,-0.2611,-0.0043,0.2568,0.122893,31.705,-437.848887,-437.839883,-437.838939,-437.884199,9
42448,O=C(OCC#C)C1CO1,1.6945,67.83,-0.2738,-0.0123,0.2615,0.109702,31.148,-457.722583,-457.713585,-457.712641,-457.75818,9
42449,C#CCOC(=O)N1CC1,2.1773,71.86,-0.2618,0.0225,0.2843,0.122349,31.76,-437.849518,-437.840448,-437.839504,-437.884873,9
42450,C1CC1C(=O)OCC#N,4.2144,71.25,-0.2929,-0.0078,0.2852,0.123537,30.773,-437.915173,-437.906319,-437.905375,-437.950866,9
42451,O=C(OCC#N)C1CN1,2.5352,67.55,-0.272,-0.0216,0.2504,0.112503,29.69,-453.95298,-453.944336,-453.943392,-453.988143,9
42452,O=C(OCC#N)C1CO1,2.4026,63.18,-0.2901,-0.0298,0.2604,0.099337,29.117,-473.826651,-473.818034,-473.81709,-473.862035,9
42453,C1CN1C(=O)OCC#N,3.4566,67.28,-0.2764,0.0023,0.2787,0.11198,29.74,-453.954603,-453.945886,-453.944942,-453.989874,9
42454,C#CCC(=O)NCC#C,2.9544,77.71,-0.2499,0.0205,0.2703,0.12098,34.932,-400.709857,-400.699945,-400.699,-400.746351,9
42455,C#CCC(=O)NCC#N,3.8775,72.78,-0.2677,0.0021,0.2697,0.110628,32.841,-416.81576,-416.806247,-416.805302,-416.851996,9
42456,C#CCC(=O)OCC#C,1.7759,74.75,-0.2695,0.0036,0.2731,0.108015,33.812,-420.581549,-420.571717,-420.570772,-420.618257,9
42457,C#CCC(=O)OCC#N,2.3315,69.64,-0.2807,-0.0145,0.2662,0.097615,31.778,-436.68534,-436.675871,-436.674926,-436.721887,9
42458,C#CCOC(=O)CC#N,5.1531,69.78,-0.2893,-0.0151,0.2742,0.097707,31.763,-436.68735,-436.677883,-436.676939,-436.723875,9
42459,C(C#N)C(=O)OCC#N,1.4044,64.68,-0.3201,-0.0335,0.2867,0.087279,29.768,-452.789803,-452.780693,-452.779749,-452.826153,9
42460,C#CCCC(=O)CC#C,2.346,81.44,-0.2517,-0.0228,0.2288,0.130804,36.028,-384.640455,-384.630044,-384.6291,-384.679958,9
42461,C#CCCC(=O)CC#N,5.0517,76.34,-0.2697,-0.0422,0.2275,0.120595,33.926,-400.746666,-400.736678,-400.735734,-400.783992,9
42462,C#CCC(=O)CCC#N,3.2814,76.29,-0.2681,-0.0368,0.2313,0.120617,33.895,-400.748402,-400.738404,-400.73746,-400.785882,9
42463,C(CC(=O)CC#N)C#N,2.3671,71.21,-0.2935,-0.0564,0.2372,0.110291,31.85,-416.85362,-416.84398,-416.843036,-416.89092,9
42464,C1CC1CNC(=N)C#N,3.5046,81.08,-0.2496,-0.0386,0.211,0.147883,33.554,-398.129725,-398.120287,-398.119342,-398.165378,9
42465,N=C(NCC1CN1)C#N,3.0163,77.48,-0.2559,-0.0435,0.2124,0.136628,32.616,-414.168345,-414.15902,-414.158075,-414.20398,9
42466,N=C(NCC1CO1)C#N,3.658,74.21,-0.2553,-0.0437,0.2116,0.124043,31.632,-434.050808,-434.041686,-434.040741,-434.086494,9
42467,C#CC(=O)CCC1CC1,2.7295,83.53,-0.2613,-0.0548,0.2065,0.156469,35.028,-385.858302,-385.848503,-385.847559,-385.894508,9
42468,C1CC1CCC(=O)C#N,3.7733,78.17,-0.2873,-0.084,0.2033,0.145879,33.214,-401.958954,-401.949463,-401.948519,-401.994972,9
42469,O=C(CCC1CO1)C#C,1.8463,76.53,-0.2665,-0.0582,0.2084,0.132587,33.235,-421.780964,-421.771435,-421.770491,-421.81697,9
42470,O=C(CCC1CO1)C#N,3.9701,71.14,-0.2813,-0.0876,0.1937,0.121993,31.42,-437.88095,-437.871731,-437.870787,-437.916762,9
42471,C#CC(=O)CCN1CC1,2.255,80.54,-0.2371,-0.0571,0.1799,0.144744,33.939,-401.891628,-401.882029,-401.881085,-401.927528,9
42472,C1CN1CCC(=O)C#N,3.7895,75.23,-0.2499,-0.0865,0.1635,0.13413,32.138,-417.991867,-417.982575,-417.981631,-418.027553,9
42473,C1CC1NCC(=O)C#N,2.7857,75.02,-0.2329,-0.0904,0.1425,0.134595,32.725,-417.994067,-417.984799,-417.983855,-418.029385,9
42474,C#CC(=O)COC1CC1,3.0689,76.74,-0.2466,-0.0616,0.185,0.132487,33.38,-421.769476,-421.760128,-421.759184,-421.804806,9
42475,C1CC1OCC(=O)C#N,3.094,71.31,-0.2661,-0.0909,0.1752,0.121735,31.671,-437.868856,-437.859768,-437.858823,-437.904111,9
42476,C#CC(=O)NCC1CC1,3.7883,81.95,-0.2542,-0.0229,0.2313,0.146298,34.246,-401.927287,-401.917732,-401.916788,-401.963335,9
42477,O=C(NCC1CN1)C#C,2.6061,78.45,-0.2555,-0.0283,0.2272,0.13508,33.25,-417.966154,-417.956761,-417.955817,-418.001983,9
42478,O=C([N-]CC1C[NH2+]1)C#N,6.541,72.12,-0.2722,-0.0446,0.2276,0.124947,30.996,-434.071802,-434.062944,-434.062,-434.106855,9
42479,O=C(NCC1CO1)C#C,2.2787,74.85,-0.2605,-0.0281,0.2324,0.122369,32.42,-437.849325,-437.84006,-437.839116,-437.885077,9
42480,C#CC(=O)OCC1CC1,2.176,77.29,-0.276,-0.0388,0.2371,0.133738,32.861,-421.802431,-421.793153,-421.792209,-421.837992,9
42481,C1CC1COC(=O)C#N,4.6751,72.06,-0.3058,-0.0663,0.2395,0.123213,31.028,-437.90213,-437.893163,-437.892219,-437.937552,9
42482,O=C(OCC1CN1)C#C,0.4947,73.96,-0.2568,-0.0445,0.2123,0.122567,31.811,-437.840871,-437.831783,-437.830839,-437.87625,9
42483,O=C(OCC1CN1)C#N,4.3081,68.77,-0.2691,-0.0724,0.1967,0.112003,29.999,-453.939645,-453.930867,-453.929922,-453.974883,9
42484,O=C(OCC1CO1)C#C,1.7567,70.38,-0.2798,-0.0446,0.2352,0.109672,31.105,-457.721925,-457.712914,-457.71197,-457.757284,9
42485,O=C(OCC1CO1)C#N,4.9191,65.11,-0.2933,-0.0726,0.2206,0.099119,29.281,-473.82057,-473.811864,-473.810919,-473.855845,9
42486,C#CCCNC(=N)C#N,2.4138,79.57,-0.253,-0.0468,0.2061,0.123011,34.264,-396.908701,-396.898884,-396.897939,-396.944411,9
42487,C(CNC(=N)C#N)C#N,2.3213,74.23,-0.2711,-0.0585,0.2126,0.112596,32.273,-413.016044,-413.006512,-413.005568,-413.051758,9
42488,C#CCCCC(=O)C#C,2.9892,82.56,-0.263,-0.0595,0.2035,0.131469,35.662,-384.637991,-384.627773,-384.626828,-384.674566,9
42489,C#CCCCC(=O)C#N,3.1007,77.07,-0.2726,-0.0891,0.1835,0.120896,33.83,-400.737959,-400.728058,-400.727114,-400.774279,9
42490,C#CC(=O)CCCC#N,5.8942,77.37,-0.2785,-0.0691,0.2094,0.121342,33.496,-400.745971,-400.736153,-400.735208,-400.782293,9
42491,C(CC#N)CC(=O)C#N,2.69,71.87,-0.3115,-0.0992,0.2124,0.110734,31.705,-416.844746,-416.835237,-416.834293,-416.880812,9
42492,C#CCNCC(=O)C#C,2.6208,79.65,-0.2341,-0.0654,0.1687,0.120511,34.802,-400.671955,-400.662017,-400.661073,-400.707961,9
42493,C#CCNCC(=O)C#N,2.793,71.89,-0.2546,-0.0888,0.1658,0.10998,32.947,-416.77186,-416.762253,-416.761309,-416.807817,9
42494,C#CC(=O)CNCC#N,5.9672,74.37,-0.254,-0.0769,0.1772,0.110243,32.716,-416.778996,-416.769423,-416.768479,-416.814868,9
42495,C(C#N)NCC(=O)C#N,2.0066,68.86,-0.2736,-0.1064,0.1672,0.09943,31.062,-432.87661,-432.867279,-432.866335,-432.912436,9
42496,C#CCOCC(=O)C#C,3.8778,76.56,-0.2663,-0.0614,0.205,0.107244,33.874,-420.542019,-420.532096,-420.531151,-420.578199,9
42497,C#CCOCC(=O)C#N,3.9024,71.29,-0.2789,-0.0911,0.1877,0.096536,32.139,-436.641236,-436.63159,-436.630646,-436.677277,9
42498,C#CC(=O)COCC#N,6.7068,71.34,-0.2815,-0.0721,0.2094,0.096987,31.811,-436.646499,-436.636942,-436.635998,-436.682531,9
42499,C(C#N)OCC(=O)C#N,3.9839,66.03,-0.3151,-0.1026,0.2125,0.08625,30.108,-452.744311,-452.73503,-452.734086,-452.780173,9
42500,C#CCCNC(=O)C#C,3.6895,80.43,-0.2566,-0.031,0.2256,0.121238,34.997,-400.706775,-400.696796,-400.695852,-400.742851,9
42501,C#CC(=O)NCCC#N,5.8313,75.08,-0.2771,-0.0432,0.2339,0.111002,32.908,-416.814322,-416.804741,-416.803797,-416.849946,9
42502,C#CCCOC(=O)C#C,1.9239,76.03,-0.2731,-0.0455,0.2276,0.108685,33.47,-420.581696,-420.571988,-420.571044,-420.617752,9
42503,C#CCCOC(=O)C#N,3.8519,70.63,-0.284,-0.0736,0.2104,0.098147,31.623,-436.680422,-436.671022,-436.670078,-436.716387,9
42504,C#CC(=O)OCCC#N,4.4578,70.93,-0.2946,-0.0568,0.2378,0.098373,31.392,-436.687966,-436.678619,-436.677675,-436.7239,9
42505,C(COC(=O)C#N)C#N,1.2971,65.55,-0.3334,-0.0856,0.2478,0.0878,29.591,-452.78524,-452.776194,-452.77525,-452.821052,9
42506,O=C1C(CC11CC1)C#C,2.966,81.67,-0.2356,-0.0262,0.2094,0.134018,32.309,-384.651537,-384.642906,-384.641962,-384.685302,9
42507,O=C1C(CC11CC1)C#N,5.5286,76.36,-0.2623,-0.0451,0.2172,0.123832,30.149,-400.758196,-400.749964,-400.749019,-400.791737,9
42508,O=C1C(CC11CN1)C#C,2.0011,78.42,-0.2432,-0.0388,0.2044,0.122841,31.33,-400.69134,-400.682902,-400.681957,-400.724798,9
42509,O=C1C(CC11CN1)C#N,5.0454,73.2,-0.2698,-0.0579,0.2119,0.1126,29.2,-416.797303,-416.789256,-416.788312,-416.830538,9
42510,O=C1C(CC11CO1)C#C,3.2397,74.16,-0.2443,-0.0477,0.1966,0.109866,30.688,-420.567499,-420.559155,-420.55821100000003,-420.600898,9
42511,O=C1C(NC11CC1)C#C,2.3269,78.09,-0.2374,-0.0322,0.2052,0.122435,31.697,-400.687721,-400.679223,-400.678279,-400.721303,9
42512,O=C1C(NC11CC1)C#N,4.1219,72.82,-0.2587,-0.052,0.2067,0.112095,29.638,-416.792281,-416.784165,-416.783221,-416.825605,9
42513,O=C1C(OC11CC1)C#C,1.2739,74.72,-0.2496,-0.0382,0.2114,0.109521,30.885,-420.565931,-420.557589,-420.556645,-420.599264,9
42514,O=C1C(OC11CC1)C#N,4.3458,69.42,-0.2763,-0.0588,0.2175,0.099146,28.855,-436.668976,-436.661001,-436.660057,-436.702093,9
42515,O=C1C(CC1C#C)C#C,2.4427,80.31,-0.242,-0.0362,0.2057,0.109221,32.496,-383.423273,-383.414389,-383.413445,-383.457546,9
42516,O=C1C(CC1C#N)C#C,4.1543,74.84,-0.2653,-0.0565,0.2089,0.09895,30.364,-399.528531,-399.520023,-399.519079,-399.562669,9
42517,O=C1C(CC1C#N)C#N,2.6047,69.26,-0.2941,-0.0773,0.2168,0.08862,28.31,-415.631813,-415.62365,-415.622706,-415.665991,9
42518,O=C1C(NC1C#C)C#C,2.3096,77.15,-0.2455,-0.0423,0.2032,0.097857,31.708,-399.458594,-399.449886,-399.448942,-399.492499,9
42519,O=C1C(NC1C#N)C#C,5.1192,71.4,-0.2692,-0.0622,0.207,0.087525,29.659,-415.562593,-415.554244,-415.5533,-415.596311,9
42520,O=C1C(NC1C#N)C#N,1.9737,65.96,-0.2975,-0.0832,0.2143,0.077063,27.718,-431.664102,-431.656098,-431.655154,-431.697586,9
42521,O=C1C(OC1C#C)C#C,0.563,73.81,-0.255,-0.0495,0.2055,0.085012,30.79,-419.336475,-419.327868,-419.326924,-419.370467,9
42522,O=C1C(OC1C#N)C#C,3.8517,68.21,-0.28,-0.0707,0.2093,0.074622,28.773,-435.438306,-435.430058,-435.429114,-435.472072,9
42523,O=C1C(OC1C#N)C#N,0.0754,62.62,-0.312,-0.0926,0.2194,0.064174,26.825,-451.537759,-451.529857,-451.528912,-451.571299,9
42524,C1CC12CC3(C2=O)CC3,2.8653,83.38,-0.2323,-0.0159,0.2163,0.158839,32.044,-385.877622,-385.869246,-385.868302,-385.910785,9
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42527,C1CC12C(=O)C3(N2)CC3,2.4234,79.59,-0.2277,-0.0212,0.2065,0.147075,31.573,-401.913537,-401.905302,-401.904357,-401.946485,9
42528,C1CC12C(=O)C3(O2)CC3,1.4337,76.17,-0.2377,-0.0278,0.21,0.134043,30.914,-421.793486,-421.785375,-421.784431,-421.826271,9
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42535,O=C1C2C3C(C#N)N2C13,3.2441,68.04,-0.2767,-0.0503,0.2264,0.089416,25.308,-415.521876,-415.515153,-415.514209,-415.553282,9
42536,N=C1C2CC3(C#N)C2N13,3.3714,73.14,-0.2805,-0.0177,0.2629,0.102115,26.527,-395.673626,-395.666762,-395.665817,-395.704975,9
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42542,O=C1C2C3C1OC23C#N,3.2719,64.08,-0.2592,-0.0461,0.2131,0.076873,25.32,-435.429995,-435.423303,-435.422359,-435.461297,9
42543,O=C1C2C3N1CC23C#C,3.8144,73.86,-0.2492,-0.0204,0.2288,0.100222,27.719,-399.460684,-399.453556,-399.452612,-399.492253,9
42544,O=C1C2C3N1CC23C#N,1.2879,67.85,-0.2714,-0.0403,0.2311,0.089941,25.612,-415.563533,-415.556774,-415.55583,-415.594912,9
42545,O=C1C2CC3(C#C)C2N13,4.0596,73.5,-0.2569,-0.0143,0.2426,0.100046,27.811,-399.467836,-399.4607,-399.459756,-399.499377,9
42546,O=C1C2CC3(C#N)C2N13,4.6854,67.55,-0.2777,-0.0338,0.2439,0.089742,25.731,-415.570189,-415.563418,-415.562474,-415.601538,9
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42549,O=C1C2C3C(C#C)C1N23,2.7714,70.7,-0.2544,-0.0213,0.2331,0.1006,27.219,-399.464321,-399.457278,-399.456333,-399.495955,9
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42561,O=C1C2C3C(N13)C21CO1,5.1955,65.13,-0.2553,-0.0053,0.25,0.100736,25.706,-436.609186,-436.602651,-436.601707,-436.640154,9
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42564,O=C1C2C3C2C2(CC2)N13,4.0632,72.57,-0.2388,0.0016,0.2404,0.124435,27.534,-400.678365,-400.671534,-400.67059,-400.709497,9
42565,O=C1C2C3C2C2(CN2)C13,4.6119,72.86,-0.2309,0.0061,0.237,0.125142,27.412,-400.681743,-400.674962,-400.674018,-400.712854,9
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42569,O=C1C2C3N2C1C31CO1,3.3553,65.97,-0.2559,-0.0235,0.2323,0.10094,25.619,-436.609128,-436.602591,-436.601647,-436.640116,9
42570,N=C1C2OC3C4C(C23)N14,3.8228,68.26,-0.2361,-0.0075,0.2287,0.115391,23.988,-416.731181,-416.725485,-416.72454,-416.761109,9
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42601,N=C1C2C3CC(=O)N1C23,4.1694,70.09,-0.2616,-0.0307,0.2308,0.11427,26.15,-416.79459,-416.788036,-416.787092,-416.825632,9
42602,N=C1C2C3NC(=O)N1C23,4.6132,66.29,-0.2489,-0.0183,0.2306,0.103121,25.666,-432.85208,-432.845667,-432.844722,-432.882837,9
42603,N=C1C2C3OC(=N)N1C23,3.791,67.63,-0.2644,-0.0149,0.2496,0.102905,25.138,-432.825228,-432.818956,-432.818012,-432.855933,9
42604,N=C1C2C3OC(=O)N1C23,4.4679,62.56,-0.2752,-0.0283,0.2469,0.090693,24.224,-452.72745,-452.721315,-452.720371,-452.758086,9
42605,N=C1CC2C3C2C(=O)N13,5.6657,70.26,-0.2565,-0.0243,0.2322,0.114559,25.94,-416.794396,-416.78787,-416.786926,-416.825454,9
42606,N=C1NC2C3C2C(=O)N13,5.8122,66.98,-0.248,-0.0254,0.2226,0.10298,25.657,-432.844362,-432.837937,-432.836993,-432.875193,9
42607,N=C1OC2C3C2C(=O)C13,4.5249,66.9,-0.2559,-0.025,0.2309,0.102358,25.35,-436.682952,-436.67659,-436.675646,-436.71381,9
42608,N=C1OC2C3C2C(=O)N13,5.3808,63.08,-0.2717,-0.0319,0.2398,0.090532,24.343,-452.723229,-452.71705,-452.716106,-452.753936,9
42609,O=C1C2C3C(CC2=O)N13,4.0386,65.02,-0.2571,-0.0486,0.2085,0.101678,25.62,-436.68788,-436.681318,-436.680374,-436.71904,9
42610,O=C1C2C3C1C(=O)CN23,3.2405,66.12,-0.2532,-0.0477,0.2054,0.101599,25.532,-436.677443,-436.670928,-436.669984,-436.708533,9
42611,O=C1C2C3CC(=O)C1C23,4.7404,69.39,-0.2463,-0.0372,0.2091,0.11355,26.4,-420.645294,-420.638644,-420.6377,-420.676493,9
42612,O=C1C2C3CC(=O)C1N23,3.727,66.25,-0.2591,-0.0567,0.2024,0.101749,25.519,-436.683359,-436.676831,-436.675887,-436.714462,9
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42618,N=C1N2C3CC(C23)C1=O,3.9634,70.2,-0.2451,-0.0706,0.1746,0.114732,25.859,-416.781635,-416.775147,-416.774203,-416.812501,9
42619,N=C1N2CC3C2C3C1=O,4.0103,70.76,-0.2367,-0.0679,0.1688,0.114902,25.805,-416.776227,-416.769753,-416.768808,-416.807086,9
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42621,O=C1C2C3CC(C23)C1=O,5.2295,69.04,-0.2262,-0.077,0.1492,0.114022,26.206,-420.62832,-420.621695,-420.62075,-420.65941,9
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42830,O=C1C2CC3CC3C1O2,2.3979,70.39,-0.2514,-0.0214,0.2301,0.137881,27.481,-421.812442,-421.805687,-421.804743,-421.843406,9
42831,O=C1C2CC3NC3C1N2,3.1553,71.49,-0.2359,-0.0005,0.2354,0.139394,27.335,-417.973925,-417.967246,-417.966302,-418.004787,9
42832,O=C1C2CC3NC3C1O2,3.6315,67.37,-0.2459,-0.0115,0.2344,0.126385,26.675,-437.854575,-437.847983,-437.847038,-437.885388,9
42833,O=C1C2CC3OC3C1N2,3.1143,67.6,-0.2458,-0.0094,0.2364,0.126596,26.571,-437.857121,-437.850534,-437.849589,-437.887959,9
42834,O=C1C2CC3OC3C1O2,2.9595,63.54,-0.2562,-0.0205,0.2357,0.113605,25.893,-457.737099,-457.730606,-457.729661,-457.767873,9
42835,O=C1C2CN3CC3C1N2,0.8062,71.77,-0.2328,-0.0161,0.2167,0.138808,27.341,-417.963381,-417.95667,-417.955725,-417.99428,9
42836,O=C1C2CN3CC3C1O2,1.0717,67.64,-0.2412,-0.0287,0.2125,0.125881,26.647,-437.843653,-437.837035,-437.836091,-437.8745,9
42837,O=C1C2CC1C1CC2C1,3.027,77.88,-0.2294,0.0015,0.231,0.163033,27.592,-385.858998,-385.852624,-385.85168,-385.889399,9
42838,O=C1C2CC1C1CC2O1,4.1074,70.52,-0.2361,0.003,0.2391,0.138511,26.443,-421.784207,-421.778002,-421.777058,-421.814464,9
42839,O=C1C2NC1C1CC2C1,3.6753,74.1,-0.2379,-0.0004,0.2375,0.151321,27.011,-401.898072,-401.891798,-401.890854,-401.928395,9
42840,O=C1C2NC1C1CC2O1,4.4772,67.0,-0.2337,0.0014,0.2351,0.126746,25.872,-437.822124,-437.816018,-437.815074,-437.8523,9
42841,O=C1C2OC1C1CC2C1,2.7957,70.62,-0.2469,-0.0051,0.2418,0.138672,26.24,-421.783851,-421.777664,-421.77672,-421.814166,9
42842,O=C1C2OC1C1CC2O1,3.18,63.49,-0.2538,-0.0065,0.2474,0.114179,25.039,-457.707137,-457.701123,-457.700178,-457.737324,9
42843,O=C1C2CC1C1CCC21,2.9286,77.7,-0.2309,-0.0025,0.2283,0.161989,28.392,-385.882057,-385.875176,-385.874232,-385.913212,9
42844,O=C1C2CC1C1OCC21,3.7865,70.63,-0.2381,-0.0082,0.23,0.138178,26.654,-421.803087,-421.796492,-421.795548,-421.834038,9
42845,O=C1C2CC1N1CCC21,1.9281,74.44,-0.2075,-0.012,0.1955,0.150099,27.649,-401.91467,-401.907875,-401.906931,-401.945799,9
42846,O=C1C2NC1C1CCC21,3.4947,73.94,-0.2405,-0.0115,0.229,0.150529,27.693,-401.916534,-401.909767,-401.908823,-401.947596,9
42847,O=C1C2NC1C1OCC21,3.9615,66.95,-0.246,-0.0182,0.2278,0.126588,26.005,-437.836127,-437.829626,-437.828682,-437.867016,9
42848,O=C1C2OC1C1CCC21,2.7694,70.22,-0.2478,-0.0145,0.2333,0.137687,27.103,-421.796346,-421.789612,-421.788668,-421.827495,9
42849,O=C1C2OC1C1OCC21,2.9584,63.24,-0.2548,-0.0217,0.2331,0.113846,25.352,-457.715209,-457.70877,-457.707826,-457.74613,9
42850,O=C1C2CC1C2CC#C,2.8007,78.4,-0.2461,0.0065,0.2526,0.135018,30.896,-384.621475,-384.613383,-384.612439,-384.654632,9
42851,O=C1C2CC1C2CC#N,4.052,73.37,-0.2592,-0.0075,0.2517,0.124783,28.791,-400.729039,-400.721324,-400.72038,-400.762021,9
42852,O=C1C2CC1N2CC#C,3.1204,75.74,-0.2366,-0.0054,0.2313,0.122209,30.711,-400.63003,-400.62186,-400.620916,-400.663778,9
42853,O=C1C2CC1N2CC#N,0.9301,70.59,-0.2566,-0.0203,0.2363,0.11194,28.672,-416.737596,-416.729822,-416.728877,-416.770703,9
42854,O=C1C2NC1C2CC#C,3.2958,74.88,-0.254,-0.008,0.2461,0.12315,30.361,-400.647867,-400.639807,-400.638863,-400.681095,9
42855,O=C1C2NC1C2CC#N,3.4981,70.04,-0.2707,-0.0218,0.2489,0.112869,28.278,-416.754775,-416.747089,-416.746144,-416.787824,9
42856,O=C1C2OC1C2CC#C,2.5476,71.06,-0.2641,-0.0191,0.245,0.110156,29.908,-420.525517,-420.517472,-420.516528,-420.558794,9
42857,O=C1C2OC1C2CC#N,2.989,66.23,-0.278,-0.0333,0.2447,0.099868,27.832,-436.631864,-436.624189,-436.623245,-436.664964,9
42858,O=C1C2CC1C=CC=C2,2.712,78.61,-0.2092,-0.0475,0.1617,0.138274,28.209,-384.701605,-384.69455,-384.693605,-384.73294,9
42859,O=C1C2NC1C=CC=C2,2.9449,75.21,-0.2193,-0.0631,0.1562,0.127007,27.37,-400.741027,-400.734183,-400.733239,-400.772114,9
42860,O=C1C2OC1C=CC=C2,1.7761,71.62,-0.2243,-0.0694,0.1548,0.1139,26.752,-420.618369,-420.611572,-420.610628,-420.649499,9
42861,O=C1C2CC1C=CCC2,2.8537,80.14,-0.2231,-0.0145,0.2086,0.161728,29.831,-385.905356,-385.897897,-385.896953,-385.937084,9
42862,O=C1C2CC1C=CCO2,3.2789,73.63,-0.2248,-0.0271,0.1976,0.137128,28.621,-421.815704,-421.808368,-421.807423,-421.847442,9
42863,O=C1C2CC1N=COC2,3.3812,70.05,-0.2369,-0.0291,0.2078,0.126046,27.315,-437.88824,-437.881037,-437.880093,-437.920179,9
42864,O=C1C2CCC=CC1N2,1.8421,77.1,-0.2276,-0.0168,0.2108,0.150221,29.183,-401.944279,-401.936929,-401.935984,-401.975981,9
42865,O=C1C2CCC=CC1O2,1.9404,73.3,-0.2374,-0.0271,0.2103,0.137465,28.303,-421.828532,-421.82133,-421.820385,-421.860102,9
42866,N=C1CC2CC(O1)C2=O,3.0113,70.2,-0.2469,-0.0404,0.2065,0.125642,27.837,-437.896109,-437.888928,-437.887984,-437.928123,9
42867,N=C1NC2CC(O1)C2=O,3.5835,67.17,-0.233,-0.0451,0.188,0.113944,27.881,-453.943659,-453.936492,-453.935548,-453.975336,9
42868,N=C1OC2CC(O1)C2=O,4.0371,63.63,-0.2599,-0.0594,0.2004,0.101398,26.412,-473.815214,-473.808305,-473.80736,-473.846884,9
42869,O=C1C2CC(=O)CC1N2,2.5949,68.61,-0.246,-0.0393,0.2067,0.125346,28.089,-437.900183,-437.892873,-437.891929,-437.932535,9
42870,O=C1C2CC(=O)CC1O2,1.5103,64.58,-0.2539,-0.0492,0.2046,0.112357,27.392,-457.780846,-457.77364,-457.772696,-457.813049,9
42871,O=C1C2CC1CC(=O)C2,2.6577,71.54,-0.2437,-0.0404,0.2033,0.136794,28.711,-421.86149,-421.854093,-421.853149,-421.893813,9
42872,O=C1C2CC1NC(=O)C2,3.4038,68.97,-0.2375,-0.0317,0.2058,0.12596,28.319,-437.925263,-437.917977,-437.917033,-437.957183,9
42873,O=C1C2CC1NC(=O)N2,3.853,65.14,-0.2317,-0.0376,0.1941,0.114374,28.273,-453.976746,-453.969436,-453.968491,-454.008448,9
42874,O=C1C2CC1OC(=O)C2,3.9918,65.14,-0.2563,-0.0473,0.2089,0.113465,26.896,-457.79736,-457.790384,-457.78944,-457.828992,9
42875,O=C1C2CC1OC(=O)N2,4.4428,61.95,-0.2461,-0.0508,0.1952,0.101941,26.795,-473.851005,-473.843987,-473.843043,-473.882613,9
42876,O=C1C2CC1OC(=O)O2,4.7276,58.52,-0.2678,-0.0669,0.2009,0.089523,25.221,-493.722578,-493.715918,-493.714974,-493.75391,9
42877,O=C1C2CC1CC=CC2,2.7231,80.21,-0.2324,-0.0138,0.2186,0.161599,29.682,-385.912724,-385.905317,-385.904373,-385.944383,9
42878,O=C1C2CC1OC=NC2,2.7819,69.33,-0.2473,-0.0413,0.206,0.126015,27.306,-437.889039,-437.882004,-437.88106,-437.920488,9
42879,O=C1C2CC=CCC1N2,1.7651,77.09,-0.2405,-0.0164,0.2242,0.150019,29.121,-401.951605,-401.944272,-401.943328,-401.983272,9
42880,O=C1C2CC=CCC1O2,1.6201,73.19,-0.2508,-0.0259,0.2249,0.137176,28.298,-421.835638,-421.828442,-421.827498,-421.867163,9
42881,O=C1C2CC1CCCC2,2.7744,81.23,-0.2302,-0.0133,0.2169,0.185593,31.22,-387.117869,-387.110184,-387.10924,-387.149686,9
42882,O=C1C2CC1COCC2,1.7835,74.74,-0.2372,-0.0194,0.2178,0.16163,29.557,-423.036478,-423.029101,-423.028157,-423.068063,9
42883,O=C1C2CC1OCCC2,3.2095,74.6,-0.2244,-0.0274,0.1969,0.161228,29.948,-423.029439,-423.02193,-423.020986,-423.061167,9
42884,O=C1C2CC1OCCO2,2.4008,68.1,-0.2282,-0.0466,0.1816,0.136769,28.688,-458.940644,-458.93332,-458.932376,-458.972257,9
42885,O=C1C2CC1OCOC2,1.8402,67.71,-0.2403,-0.0399,0.2004,0.13752,28.115,-458.954866,-458.947725,-458.946781,-458.986312,9
42886,O=C1C2CCCCC1N2,1.7884,78.16,-0.2384,-0.0165,0.2219,0.173963,30.674,-403.158889,-403.151258,-403.150314,-403.190761,9
42887,O=C1C2CCCCC1O2,1.7662,74.29,-0.2488,-0.0263,0.2225,0.16126,29.772,-423.043347,-423.035885,-423.03494,-423.075038,9
42888,O=C1C2CCOCC1N2,2.6715,71.63,-0.2433,-0.0165,0.2268,0.150055,29.009,-439.075846,-439.068541,-439.067597,-439.107432,9
42889,O=C1C2CCOCC1O2,1.9969,67.83,-0.2534,-0.0267,0.2268,0.137248,28.144,-458.959285,-458.952123,-458.951179,-458.990743,9
42890,N=C1N2CC2C11CCO1,3.297,73.68,-0.2413,-0.0076,0.2337,0.136524,28.931,-417.93858,-417.93094,-417.929996,-417.97112,9
42891,O=C1C2CC2C11CCC1,3.1582,80.0,-0.2317,-0.0093,0.2224,0.159902,30.536,-385.870909,-385.863069,-385.862125,-385.903405,9
42892,O=C1C2CC2C11CCO1,3.628,72.88,-0.2259,-0.0192,0.2066,0.135844,29.016,-421.791474,-421.783784,-421.78284,-421.824123,9
42893,O=C1C2CC2C11COC1,3.745,72.45,-0.2429,-0.0205,0.2225,0.13603,28.745,-421.787294,-421.779637,-421.778693,-421.81991,9
42894,O=C1C2CN2C11CCC1,2.1169,76.42,-0.2391,-0.0216,0.2175,0.148154,29.678,-401.910378,-401.902718,-401.901774,-401.942623,9
42895,O=C1C2CN2C11COC1,2.8359,69.09,-0.2496,-0.0354,0.2141,0.124198,27.917,-437.824591,-437.81711,-437.816166,-437.856937,9
42896,O=C1C2NC2C11CCC1,3.5794,76.63,-0.2331,-0.0184,0.2147,0.148173,29.9,-401.903132,-401.895368,-401.894424,-401.935614,9
42897,O=C1C2NC2C11CCO1,3.4888,69.27,-0.2273,-0.028,0.1993,0.124067,28.419,-437.822976,-437.815346,-437.814402,-437.855655,9
42898,O=C1C2NC2C11COC1,4.193,69.05,-0.244,-0.0297,0.2143,0.12432,28.099,-437.819271,-437.811701,-437.810757,-437.851853,9
42899,O=C1C2OC2C11CCC1,2.8292,72.56,-0.2395,-0.0299,0.2096,0.135366,29.155,-421.784003,-421.776312,-421.775367,-421.816516,9
42900,O=C1C2OC2C11CCO1,2.5547,65.43,-0.233,-0.0386,0.1944,0.111433,27.561,-457.703553,-457.696049,-457.695105,-457.736138,9
42901,O=C1C2OC2C11COC1,2.802,65.07,-0.2505,-0.0418,0.2087,0.111548,27.327,-457.69918,-457.691699,-457.690755,-457.731755,9
42902,O=C1N2CC2C11CCC1,3.8686,75.53,-0.2399,-0.0106,0.2294,0.148409,29.614,-401.916759,-401.909054,-401.90811,-401.949134,9
42903,O=C1N2CC2C11CCO1,4.641,68.6,-0.2366,-0.0267,0.2099,0.124234,28.124,-437.835221,-437.827662,-437.826718,-437.867755,9
42904,O=C1N2CC2C11COC1,3.4523,68.27,-0.2513,-0.0251,0.2262,0.124432,27.851,-437.831736,-437.824198,-437.823254,-437.864308,9
42905,O=C1C(C2CC2)C2CN12,3.8727,75.88,-0.2415,-0.011,0.2305,0.148002,30.106,-401.91091,-401.902975,-401.902031,-401.944035,9
42906,O=C1C(C2CN12)N1CC1,2.5442,72.7,-0.2253,-0.0203,0.205,0.136179,29.223,-417.942277,-417.934539,-417.933595,-417.974884,9
42907,O=C1C(C2CN2)C2CN12,2.9465,70.96,-0.2535,-0.0229,0.2306,0.13693,29.034,-417.949976,-417.942237,-417.941293,-417.982783,9
42908,O=C1C(C2CO2)C2CN12,3.6768,67.67,-0.2514,-0.0156,0.2359,0.124348,28.161,-437.834506,-437.827009,-437.826065,-437.866821,9
42909,O=C1C2CC2C1C1CC1,3.1,80.28,-0.2308,-0.0085,0.2223,0.159548,31.04,-385.864814,-385.856744,-385.855799,-385.898035,9
42910,O=C1C2CC2C1C1CN1,3.7513,75.21,-0.2354,-0.0199,0.2154,0.148698,29.849,-401.905145,-401.897345,-401.896401,-401.937787,9
42911,O=C1C2CC2C1C1CO1,2.1385,73.04,-0.2434,-0.0182,0.2251,0.135533,29.318,-421.786492,-421.778669,-421.777725,-421.819632,9
42912,O=C1C2CC2C1N1CC1,2.9796,77.48,-0.231,-0.0112,0.2198,0.147679,30.009,-401.89963,-401.891749,-401.890805,-401.932607,9
42913,O=C1C2CC2N1C1CC1,3.5168,76.43,-0.2299,0.0147,0.2446,0.148171,30.057,-401.919753,-401.911889,-401.910945,-401.953161,9
42914,O=C1C2CN2C1C1CC1,2.087,75.49,-0.242,-0.024,0.218,0.147899,30.096,-401.900367,-401.892509,-401.891565,-401.933077,9
42915,O=C1C2CN2C1C1CN1,0.9778,73.77,-0.242,-0.0298,0.2122,0.136633,29.165,-417.939601,-417.931827,-417.930883,-417.972746,9
42916,O=C1C2CN2C1C1CO1,1.8127,69.87,-0.2492,-0.0325,0.2167,0.123735,28.456,-437.820208,-437.812553,-437.811609,-437.853106,9
42917,O=C1C2NC2C1C1CC1,3.5472,76.89,-0.2302,-0.0174,0.2128,0.147795,30.411,-401.89837,-401.89038,-401.889435,-401.931529,9
42918,O=C1C2NC2C1C1CN1,3.5532,73.4,-0.234,-0.0251,0.2089,0.136676,29.399,-417.937462,-417.929657,-417.928712,-417.970433,9
42919,O=C1C2NC2C1C1CO1,2.7476,69.59,-0.2442,-0.027,0.2171,0.123789,28.687,-437.820385,-437.812649,-437.811705,-437.85342,9
42920,O=C1C2NC2C1N1CC1,4.6057,73.17,-0.2259,-0.0232,0.2027,0.135959,29.446,-417.927186,-417.919394,-417.91845,-417.960127,9
42921,O=C1C2OC2C1C1CC1,2.6826,72.91,-0.2371,-0.0293,0.2078,0.13505,29.604,-421.779267,-421.771377,-421.770433,-421.812412,9
42922,O=C1C2OC2C1C1CN1,2.7922,69.46,-0.2398,-0.0373,0.2024,0.123921,28.591,-437.817959,-437.810253,-437.809309,-437.850907,9
42923,O=C1C2OC2C1C1CO1,1.5219,65.66,-0.2513,-0.0395,0.2118,0.111038,27.873,-457.700689,-457.693058,-457.692114,-457.733687,9
42924,O=C1C2OC2C1N1CC1,3.2691,70.09,-0.2397,-0.0336,0.2062,0.122959,28.614,-437.808689,-437.800947,-437.800003,-437.84175,9
42925,O=C1C(CC#C)C2CN12,3.8291,74.0,-0.2468,-0.0166,0.2303,0.12298,30.666,-400.688325,-400.68005,-400.679106,-400.721776,9
42926,O=C1C(CC#N)C2CN12,6.0926,69.13,-0.2637,-0.0308,0.2328,0.112716,28.591,-416.794501,-416.786599,-416.785655,-416.827768,9
42927,O=C1C2CC2C1CC#C,3.4824,78.34,-0.2372,-0.0138,0.2234,0.134521,31.623,-384.642725,-384.634304,-384.63336,-384.676317,9
42928,O=C1C2CC2C1CC#N,6.5671,73.41,-0.2537,-0.0276,0.2261,0.124253,29.531,-400.750134,-400.74208,-400.741136,-400.783603,9
42929,O=C1C2CC2N1CC#C,3.4777,74.36,-0.2418,0.006,0.2478,0.123331,30.538,-400.697852,-400.689647,-400.688703,-400.731245,9
42930,O=C1C2CC2N1CC#N,3.7767,69.58,-0.2593,-0.0113,0.2481,0.11296,28.506,-416.804301,-416.79646,-416.795516,-416.837449,9
42931,O=C1C2CN2C1CC#C,1.8355,75.41,-0.2479,-0.0307,0.2172,0.122742,30.732,-400.678602,-400.670349,-400.669405,-400.712066,9
42932,O=C1C2CN2C1CC#N,3.4033,70.45,-0.2635,-0.0453,0.2182,0.112456,28.655,-416.785184,-416.777301,-416.776357,-416.818485,9
42933,O=C1C2NC2C1CC#C,4.0736,74.86,-0.2378,-0.0223,0.2154,0.122773,30.98,-400.676601,-400.66827,-400.667326,-400.710118,9
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42959,O=C1C2OC2C2CCC12,3.0711,71.01,-0.2381,-0.0338,0.2042,0.137544,27.511,-421.818701,-421.811745,-421.810801,-421.850152,9
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42963,O=C1C2OCC2C2CN12,4.7056,67.17,-0.245,-0.0289,0.2161,0.126288,26.339,-437.855928,-437.849172,-437.848228,-437.887278,9
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42965,N=C1N2CC2C=C1C#N,4.7883,76.97,-0.2582,-0.0828,0.1754,0.102902,26.79,-395.729045,-395.721993,-395.721048,-395.760706,9
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42971,O=C1C2OC2C=C1C#N,5.4159,67.07,-0.2749,-0.1086,0.1663,0.07778,25.656,-435.490676,-435.483685,-435.482741,-435.522415,9
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42976,O=C1C2CC2CC11CO1,4.1061,72.26,-0.2388,-0.0267,0.2121,0.136675,28.818,-421.821067,-421.813716,-421.812772,-421.852937,9
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42978,O=C1C2CC2OC11CC1,2.1939,73.31,-0.2329,-0.0207,0.2122,0.135924,29.294,-421.818545,-421.811122,-421.810177,-421.850509,9
42979,O=C1C2CN2CC11CC1,2.3913,76.31,-0.2404,-0.0216,0.2188,0.149013,29.483,-401.937711,-401.930257,-401.929312,-401.969625,9
42980,O=C1C2CN2CC11CN1,2.2699,73.05,-0.244,-0.0352,0.2088,0.137973,28.448,-417.978711,-417.971468,-417.970523,-418.010367,9
42981,O=C1C2CN2CC11CO1,3.366,69.02,-0.2432,-0.0413,0.202,0.124727,27.975,-437.852057,-437.844814,-437.843869,-437.883884,9
42982,O=C1C2NC2CC11CC1,3.3316,76.17,-0.231,-0.0164,0.2146,0.149269,29.652,-401.942015,-401.93453,-401.933585,-401.974025,9
42983,O=C1C2NC2CC11CN1,3.1103,72.79,-0.2424,-0.0294,0.2131,0.138296,28.581,-417.984094,-417.976838,-417.975894,-418.015788,9
42984,O=C1C2NC2CC11CO1,4.1359,68.74,-0.2377,-0.0343,0.2034,0.125067,28.112,-437.858468,-437.851208,-437.850264,-437.890339,9
42985,O=C1C2OC2CC11CC1,3.1418,72.35,-0.2414,-0.029,0.2124,0.136489,28.859,-421.824159,-421.816766,-421.815822,-421.85616,9
42986,O=C1C2OC2CC11CN1,1.9714,68.98,-0.2539,-0.0423,0.2116,0.125482,27.805,-437.865642,-437.858473,-437.857529,-437.897329,9
42987,O=C1C2OC2CC11CO1,3.0865,65.0,-0.2486,-0.0474,0.2012,0.112264,27.325,-457.739806,-457.732636,-457.731691,-457.771677,9
42988,O=C1N2CC2CC11CC1,4.0559,75.77,-0.2473,-0.0072,0.2401,0.149139,29.409,-401.948014,-401.940547,-401.939603,-401.980135,9
42989,O=C1N2CC2CC11CN1,3.4343,72.39,-0.2539,-0.0217,0.2322,0.138031,28.426,-417.989092,-417.981822,-417.980878,-418.020925,9
42990,O=C1N2CC2CC11CO1,4.6826,68.52,-0.2512,-0.0298,0.2214,0.124807,27.923,-437.863362,-437.8561,-437.855156,-437.895422,9
42991,O=C1C(CC2CN12)C#C,3.7983,74.58,-0.2465,-0.0172,0.2294,0.124362,29.654,-400.71578,-400.70795,-400.707006,-400.748568,9
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43018,O=C1C2OC2CC2OC12,3.7672,65.31,-0.2504,-0.0464,0.2041,0.113229,26.552,-457.744711,-457.737886,-457.736942,-457.775946,9
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43020,O=C1C2CC3(C2)OCC13,1.4368,72.2,-0.2417,-0.0197,0.222,0.137738,27.194,-421.774537,-421.767961,-421.767017,-421.805311,9
43021,O=C1C2CC3(CCC13)C2,3.1108,79.91,-0.2272,-0.008,0.2193,0.161782,28.695,-385.861594,-385.854774,-385.85383,-385.892508,9
43022,O=C1C2CC3(CCC13)O2,3.1658,72.66,-0.2265,-0.0189,0.2076,0.137279,27.566,-421.784912,-421.77821,-421.777266,-421.815796,9
43023,O=C1C2CC3(CNC13)N2,2.4288,72.89,-0.2271,-0.0256,0.2015,0.138842,27.383,-417.932442,-417.925772,-417.924827,-417.963334,9
43024,O=C1C2CC3(CNC13)O2,3.249,68.93,-0.232,-0.0297,0.2022,0.125889,26.862,-437.813629,-437.806989,-437.806045,-437.844535,9
43025,O=C1C2CC3(COC13)C2,4.0294,72.49,-0.2328,-0.0246,0.2083,0.137598,27.166,-421.767859,-421.761226,-421.760281,-421.798712,9
43026,O=C1C2CC3(COC13)N2,3.1811,69.37,-0.2293,-0.0323,0.197,0.126308,26.394,-437.811015,-437.804503,-437.803559,-437.841803,9
43027,O=C1C2CC3(COC13)O2,4.236,65.45,-0.2335,-0.0353,0.1981,0.11305,25.992,-457.687406,-457.680905,-457.679961,-457.718215,9
43028,N=C1N2CC3C2C13C#N,5.0459,72.83,-0.2684,-0.0087,0.2597,0.102308,26.434,-395.665473,-395.658619,-395.657675,-395.696814,9
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43030,O=C1C2CC3C2C13C#N,5.7598,71.76,-0.2642,-0.022,0.2422,0.101777,26.496,-399.529783,-399.522875,-399.521931,-399.561234,9
43031,O=C1C2CC3N2C13C#C,2.955,74.3,-0.2495,-0.0223,0.2273,0.100338,27.727,-399.46898,-399.461813,-399.460869,-399.500546,9
43032,O=C1C2CC3N2C13C#N,5.4988,68.4,-0.2762,-0.0437,0.2326,0.09005,25.608,-415.570664,-415.563874,-415.56293,-415.602035,9
43033,O=C1C2CN3C2C13C#C,2.4486,74.1,-0.2435,-0.0187,0.2248,0.100032,27.827,-399.45648,-399.449322,-399.448378,-399.488011,9
43034,O=C1C2CN3C2C13C#N,5.5789,68.18,-0.2666,-0.0398,0.2268,0.089787,25.691,-415.558878,-415.552096,-415.551152,-415.590222,9
43035,O=C1C2NC3C2C13C#C,4.2467,74.02,-0.2308,-0.0059,0.225,0.100295,28.12,-399.451915,-399.444732,-399.443788,-399.483462,9
43036,O=C1C2NC3C2C13C#N,6.0601,68.15,-0.2531,-0.0269,0.2262,0.090067,25.931,-415.555544,-415.54875,-415.547806,-415.5869,9
43037,O=C1C2OC3C2C13C#C,3.3686,70.31,-0.2342,-0.0171,0.217,0.087396,27.429,-419.331518,-419.324419,-419.323475,-419.363053,9
43038,O=C1C2OC3C2C13C#N,4.6933,64.52,-0.2603,-0.0392,0.221,0.07716,25.247,-435.4344,-435.427684,-435.42674,-435.46575,9
43039,O=C1N2CC3C2C13C#C,4.053,73.7,-0.2465,-0.0095,0.237,0.100243,27.745,-399.460337,-399.453182,-399.452238,-399.491917,9
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43059,O=C1C2CC3C4C3C1C24,3.2688,74.02,-0.2232,-0.0103,0.2129,0.138844,25.785,-384.669811,-384.663727,-384.662783,-384.700108,9
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43064,O=C1C2OC3C4C3N1C24,3.93,63.12,-0.2234,-0.0221,0.2014,0.103058,23.317,-436.625232,-436.619564,-436.618619,-436.655197,9
43065,N=C1C2OC3C=CN1C23,2.9294,70.1,-0.2269,-0.0195,0.2073,0.115061,25.059,-416.755611,-416.749469,-416.748525,-416.785995,9
43066,O=C1C2C=CC3CN1C23,3.7107,72.56,-0.228,-0.0113,0.2168,0.127397,25.366,-400.742312,-400.73612,-400.735176,-400.77273,9
43067,O=C1C2CC3C=CC1C23,2.8671,76.38,-0.2236,-0.0176,0.2059,0.138363,26.661,-384.691562,-384.685075,-384.68413,-384.722344,9
43068,O=C1C2CC3C=CC1N23,2.3956,72.81,-0.228,-0.0289,0.1991,0.126674,25.768,-400.73093,-400.724563,-400.723618,-400.76163,9
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43070,O=C1C2CC3N=CN1C23,2.9624,67.96,-0.2457,-0.0173,0.2283,0.115783,24.461,-416.803266,-416.797187,-416.796243,-416.833658,9
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43072,O=C1C2NC3C=CN1C23,4.1393,68.38,-0.2238,-0.0144,0.2094,0.115368,25.198,-416.773051,-416.766877,-416.765933,-416.803455,9
43073,O=C1C2OC3C=CC1C23,3.3497,68.86,-0.2235,-0.0331,0.1905,0.114258,25.202,-420.60646,-420.600175,-420.599231,-420.637153,9
43074,O=C1C2OC3C=CN1C23,3.4673,64.82,-0.2291,-0.0291,0.2,0.102929,24.144,-436.655625,-436.649613,-436.648669,-436.685942,9
43075,O=C1C2CC3C=CC2C13,3.0562,75.59,-0.2263,-0.0053,0.221,0.139273,26.217,-384.692928,-384.68677,-384.685826,-384.723185,9
43076,O=C1C2OC3C=CC2C13,3.0775,68.8,-0.2268,-0.0228,0.204,0.114624,25.114,-420.60643,-420.600406,-420.599461,-420.636631,9
43077,O=C1C2CC3CC1CC23,3.1093,77.44,-0.2296,-0.0087,0.2209,0.163442,27.258,-385.922184,-385.915805,-385.914861,-385.952668,9
43078,O=C1C2CC3CC1CN23,2.357,73.58,-0.2218,-0.0189,0.203,0.151835,26.39,-401.957647,-401.951408,-401.950464,-401.988024,9
43079,O=C1C2CC3CC1OC23,2.9233,69.87,-0.2312,-0.0208,0.2105,0.139386,25.819,-421.843545,-421.837397,-421.836453,-421.873908,9
43080,O=C1C2CC3OC1CC23,3.2216,70.66,-0.2287,-0.021,0.2077,0.139067,25.99,-421.839407,-421.83321,-421.832266,-421.869791,9
43081,O=C1C2CC3OC1OC23,3.0842,62.98,-0.2378,-0.0291,0.2087,0.115198,24.351,-457.7657,-457.759783,-457.758839,-457.795918,9
43082,O=C1C2NC3CC1NC23,4.3232,70.26,-0.2211,-0.0158,0.2053,0.140502,26.057,-417.995516,-417.989368,-417.988424,-418.025819,9
43083,O=C1C2NC3CC1OC23,3.4246,66.44,-0.223,-0.0257,0.1973,0.127763,25.288,-437.876399,-437.870345,-437.869401,-437.906683,9
43084,O=C1C2OC3CC1CC23,3.7517,70.15,-0.2252,-0.0238,0.2014,0.13943,25.767,-421.839832,-421.833684,-421.832739,-421.870181,9
43085,O=C1C2OC3CC1NC23,4.0934,66.66,-0.228,-0.0257,0.2024,0.127869,25.18,-437.879415,-437.873385,-437.872441,-437.909671,9
43086,O=C1C2OC3CC1OC23,2.8201,62.93,-0.2323,-0.0361,0.1962,0.115103,24.407,-457.759772,-457.753833,-457.752889,-457.790015,9
43087,O=C1C2CC3CC1C2O3,1.9939,70.11,-0.2348,-0.0186,0.2162,0.139491,25.807,-421.849365,-421.84321,-421.842266,-421.879762,9
43088,O=C1C2CC3CC1N2C3,3.3785,73.97,-0.2414,-0.0175,0.2239,0.151674,26.428,-401.959211,-401.952963,-401.952019,-401.989623,9
43089,O=C1C2CC3CC2C1C3,3.2758,77.68,-0.2296,-0.0074,0.2222,0.163482,27.265,-385.925438,-385.919042,-385.918098,-385.955981,9
43090,O=C1C2CC3CC2C1O3,3.684,70.78,-0.2264,-0.0209,0.2055,0.139166,25.965,-421.84085,-421.834632,-421.833687,-421.871304,9
43091,O=C1C2CC3OC2C1O3,2.2593,63.11,-0.2377,-0.0349,0.2028,0.115204,24.367,-457.768339,-457.762386,-457.761441,-457.798649,9
43092,O=C1C2OC3CC2C1O3,3.8371,63.49,-0.2316,-0.0355,0.1961,0.11495,24.555,-457.761689,-457.755669,-457.754724,-457.792068,9
43093,O=C1C2CC3CC2CC13,3.0437,77.15,-0.2273,0.001,0.2282,0.164085,26.748,-385.910135,-385.904036,-385.903092,-385.940287,9
43094,O=C1C2CC3CC2OC13,3.5216,70.06,-0.2268,-0.0073,0.2195,0.139804,25.439,-421.83218,-421.826268,-421.825324,-421.862235,9
43095,O=C1C2CC3OC2CC13,1.5272,69.99,-0.2372,-0.0091,0.2281,0.139684,25.493,-421.836153,-421.830231,-421.829287,-421.866211,9
43096,O=C1C2CC3OC2OC13,2.3384,62.74,-0.2409,-0.0187,0.2222,0.115604,23.987,-457.759461,-457.753768,-457.752824,-457.789407,9
43097,O=C1C2CN3CC2CC13,2.8789,73.48,-0.2291,-0.0097,0.2194,0.15239,25.914,-401.93577,-401.929807,-401.928863,-401.96582,9
43098,O=C1C2NC3CC2NC13,3.3318,70.75,-0.211,0.0,0.211,0.141248,25.433,-417.990829,-417.984963,-417.984019,-418.020813,9
43099,O=C1C2NC3CC2OC13,4.238,66.92,-0.2195,-0.0047,0.2148,0.128219,24.856,-437.871177,-437.86538,-437.864436,-437.901129,9
43100,O=C1C2OC3CC2OC13,3.2197,63.2,-0.228,-0.0172,0.2107,0.115473,24.094,-457.752346,-457.74663,-457.745686,-457.782299,9
43101,N=C1C2OC3CCN1C23,3.498,72.57,-0.237,0.0035,0.2405,0.139272,26.364,-417.974871,-417.968329,-417.967385,-418.005843,9
43102,N=C1C2OCC3CN1C23,3.4146,71.77,-0.2377,-0.0056,0.2321,0.139191,26.322,-417.964181,-417.957598,-417.956654,-417.995281,9
43103,O=C1C2CC3CCC1C23,3.0896,77.65,-0.2311,-0.0156,0.2155,0.161969,28.322,-385.899283,-385.892217,-385.891272,-385.931166,9
43104,O=C1C2CC3CCC1N23,2.664,73.9,-0.2328,-0.0272,0.2056,0.15039,27.417,-401.937871,-401.930934,-401.92999,-401.969636,9
43105,O=C1C2CC3CCN1C23,3.7826,74.31,-0.2369,0.0103,0.2472,0.1515,26.858,-401.961055,-401.954394,-401.95345,-401.992187,9
43106,O=C1C2CC3COC1C23,4.0089,71.05,-0.224,-0.0279,0.1961,0.137855,26.806,-421.815272,-421.808428,-421.807484,-421.846892,9
43107,O=C1C2CC3OCC1C23,2.7474,71.03,-0.2397,-0.0265,0.2132,0.137746,26.798,-421.821118,-421.814273,-421.813329,-421.852929,9
43108,O=C1C2CCC3CN1C23,3.8244,73.7,-0.2348,-0.0055,0.2292,0.151162,26.967,-401.950856,-401.944147,-401.943203,-401.982059,9
43109,O=C1C2CCC3OC1C23,3.6139,70.91,-0.2322,-0.0313,0.2009,0.13801,26.717,-421.819727,-421.812917,-421.811973,-421.851349,9
43110,O=C1C2COC3CN1C23,3.496,67.41,-0.2437,-0.0133,0.2303,0.126832,25.506,-437.870718,-437.864276,-437.863332,-437.901607,9
43111,O=C1C2OC3CCN1C23,3.9427,67.55,-0.2427,-0.0095,0.2333,0.127343,25.352,-437.876972,-437.870599,-437.869655,-437.907786,9
43112,O=C1C2OC3COC1C23,3.9383,64.06,-0.229,-0.0457,0.1834,0.1137,25.302,-457.732601,-457.725987,-457.725043,-457.764036,9
43113,O=C1C2OCC3CN1C23,3.9188,66.73,-0.2375,-0.0219,0.2156,0.127059,25.437,-437.863469,-437.857011,-437.856067,-437.894463,9
43114,O=C1C2CC3CCC2C13,3.2266,77.88,-0.2297,0.0016,0.2314,0.163413,27.498,-385.91087,-385.904349,-385.903405,-385.941535,9
43115,O=C1C2CC3CCN2C13,3.5399,74.4,-0.2405,-0.0087,0.2318,0.151409,26.76,-401.941498,-401.935107,-401.934162,-401.97205,9
43116,O=C1C2CC3COC2C13,2.4068,70.65,-0.233,-0.0119,0.2211,0.139252,25.997,-421.829244,-421.822982,-421.822038,-421.859729,9
43117,O=C1C2CC3OCC2C13,2.0996,70.78,-0.2397,-0.0075,0.2322,0.139281,26.005,-421.830499,-421.824232,-421.823288,-421.860998,9
43118,O=C1C2CN3CCC2C13,3.4969,74.48,-0.2357,-0.0099,0.2258,0.151579,26.724,-401.937041,-401.930678,-401.929734,-401.967558,9
43119,O=C1C2NC3COC2C13,2.8742,67.29,-0.2202,-0.0194,0.2008,0.127582,25.486,-437.862317,-437.856119,-437.855175,-437.892767,9
43120,O=C1C2OC3CCC2C13,3.2947,71.08,-0.2239,-0.0154,0.2085,0.138785,26.352,-421.825773,-421.819369,-421.818425,-421.856424,9
43121,O=C1C2OC3COC2C13,2.2252,63.91,-0.2278,-0.0311,0.1967,0.114578,24.835,-457.74001,-457.733888,-457.732944,-457.770444,9
43122,O=C1C2OC3OCC2C13,2.6167,63.79,-0.2405,-0.0244,0.2162,0.115006,24.623,-457.751314,-457.745246,-457.744302,-457.781725,9
43123,O=C1C2CC=CC1C=C2,2.8339,76.8,-0.2258,-0.0064,0.2194,0.138592,27.651,-384.719922,-384.713167,-384.712223,-384.750758,9
43124,O=C1C2NC=NC1C=C2,4.2079,69.45,-0.2171,-0.0158,0.2013,0.115843,26.282,-416.820323,-416.813787,-416.812842,-416.850958,9
43125,O=C1C2OC=NC1C=C2,2.9183,65.25,-0.2331,-0.0343,0.1988,0.103449,24.971,-436.695362,-436.689046,-436.688102,-436.725914,9
43126,O=C1C2CCC(C2)C1=O,4.6941,71.49,-0.2269,-0.0808,0.1461,0.138239,27.973,-421.872065,-421.864934,-421.86399,-421.903706,9
43127,O=C1C2CCC(N2)C1=O,3.7496,69.09,-0.2174,-0.0833,0.134,0.126955,27.216,-437.912329,-437.905332,-437.904387,-437.943885,9
43128,O=C1C2CCC(O2)C1=O,4.0985,64.58,-0.2289,-0.0908,0.1381,0.113943,26.612,-457.789817,-457.782872,-457.781928,-457.821392,9
43129,O=C1C2COC(C2)C1=O,4.3614,64.81,-0.2329,-0.0911,0.1417,0.113902,26.581,-457.784653,-457.777734,-457.776789,-457.816118,9
43130,O=C1C2COC(O2)C1=O,3.4302,57.81,-0.2386,-0.1004,0.1382,0.089868,25.03,-493.707261,-493.70058,-493.699636,-493.73861,9
43131,O=C1C2CCC11CCC21,2.8531,78.92,-0.2286,-0.0028,0.2258,0.1616,29.053,-385.860286,-385.853239,-385.852295,-385.891388,9
43132,O=C1C2CCC11CCN21,1.9079,76.02,-0.2333,-0.0018,0.2316,0.14985,28.306,-401.901734,-401.894816,-401.893872,-401.932732,9
43133,O=C1C2CCC11COC21,3.5308,71.52,-0.2374,-0.0082,0.2292,0.13774,27.358,-421.772817,-421.766055,-421.765111,-421.803725,9
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43135,O=C1C2CNC11COC21,3.9107,68.0,-0.2276,-0.0137,0.2139,0.126024,26.869,-437.797886,-437.791211,-437.790267,-437.828706,9
43136,O=C1C2COC11CCC21,2.8157,71.93,-0.2203,-0.0163,0.204,0.137046,27.831,-421.765005,-421.758167,-421.757223,-421.795949,9
43137,O=C1C2COC11CNC21,3.6481,68.51,-0.2185,-0.012,0.2066,0.125638,27.147,-437.796536,-437.789847,-437.788903,-437.827313,9
43138,O=C1C2COC11COC21,2.8218,64.65,-0.2307,-0.0223,0.2084,0.113009,26.207,-457.671795,-457.665219,-457.664275,-457.702568,9
43139,O=C1C2OCC11CCC21,2.7841,71.97,-0.2301,-0.0226,0.2076,0.137231,27.735,-421.766911,-421.760051,-421.759106,-421.797935,9
43140,O=C1C2OCC11COC21,2.7697,64.72,-0.2412,-0.0311,0.2101,0.113318,26.056,-457.676821,-457.670231,-457.669287,-457.707662,9
43141,O=C1C2OCC11OCC21,2.7379,64.59,-0.2293,-0.0332,0.1961,0.113198,26.207,-457.671295,-457.664697,-457.663753,-457.70216,9
43142,O=C1C2CCC1C1CC21,2.9492,77.17,-0.2297,-0.0089,0.2208,0.162828,28.396,-385.908176,-385.901378,-385.900433,-385.939059,9
43143,O=C1C2CCC1C1NC21,4.3291,73.79,-0.2282,-0.0028,0.2254,0.151334,27.65,-401.948525,-401.941874,-401.940929,-401.979273,9
43144,O=C1C2CCC1C1OC21,4.0423,69.65,-0.2384,-0.0117,0.2267,0.138582,26.875,-421.831579,-421.825013,-421.824068,-421.862324,9
43145,O=C1C2CCC1N1CC21,1.9822,73.97,-0.22,-0.0197,0.2003,0.150891,27.611,-401.943667,-401.936983,-401.936039,-401.974476,9
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43147,O=C1C2COC1C1NC21,3.9943,66.84,-0.2294,-0.0177,0.2117,0.126954,26.278,-437.860035,-437.853598,-437.852654,-437.89063,9
43148,O=C1C2COC1C1OC21,3.2329,62.8,-0.239,-0.0271,0.2119,0.114197,25.499,-457.7418,-457.735448,-457.734504,-457.772388,9
43149,O=C1C2OCC1N1CC21,1.4401,67.03,-0.2279,-0.0345,0.1934,0.126682,26.155,-437.854241,-437.847802,-437.846858,-437.884869,9
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43152,O=C1C2CCC1C21CO1,1.2711,71.78,-0.2364,-0.0184,0.218,0.13704,28.349,-421.800959,-421.793788,-421.792844,-421.832481,9
43153,O=C1C2COC1C21CC1,2.9495,73.07,-0.2241,-0.0187,0.2054,0.136492,28.657,-421.787389,-421.780127,-421.779183,-421.81901,9
43154,O=C1C2COC1C21CN1,2.9667,69.26,-0.2254,-0.0295,0.196,0.125237,27.753,-437.825244,-437.818143,-437.817199,-437.85675,9
43155,O=C1C2COC1C21CO1,1.8947,65.18,-0.2299,-0.0384,0.1915,0.112545,27.011,-457.706415,-457.699423,-457.698479,-457.737864,9
43156,C#CC1C2CCC1C2=O,2.4725,77.98,-0.2375,-0.0099,0.2276,0.13665,29.973,-384.660806,-384.653212,-384.652268,-384.692717,9
43157,N#CC1C2CCC1C2=O,1.3988,72.56,-0.2564,-0.0268,0.2296,0.126379,27.879,-400.76741,-400.760172,-400.759228,-400.799167,9
43158,O=C1C2CNC1C2C#N,5.3769,70.23,-0.2458,-0.035,0.2108,0.114497,27.498,-416.797124,-416.78992,-416.788976,-416.828916,9
43159,O=C1C2COC1C2C#C,2.431,71.56,-0.2339,-0.0278,0.2061,0.111927,28.738,-420.569039,-420.561582,-420.560638,-420.600981,9
43160,O=C1C2COC1C2C#N,4.2779,66.38,-0.2535,-0.0469,0.2066,0.101586,26.695,-436.673503,-436.666405,-436.665461,-436.705269,9
43161,O=C1C2CC=CC1CO2,2.1976,72.53,-0.232,-0.0212,0.2108,0.138291,27.592,-421.851593,-421.844656,-421.843712,-421.882807,9
43162,O=C1C2CCC1C=CC2,2.8972,79.01,-0.224,-0.0064,0.2176,0.16275,28.965,-385.933958,-385.926791,-385.925847,-385.9654,9
43163,O=C1C2CCC1N=CN2,4.1856,72.0,-0.2149,-0.0203,0.1946,0.139551,27.949,-418.036621,-418.029502,-418.028558,-418.068149,9
43164,O=C1C2CCC1N=CO2,2.8939,67.85,-0.2317,-0.0349,0.1968,0.127266,26.514,-437.913862,-437.907042,-437.906098,-437.945197,9
43165,O=C1C2CNC1C=CC2,3.5562,75.57,-0.223,-0.013,0.21,0.151202,28.431,-401.969536,-401.962422,-401.961478,-402.000983,9
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43169,O=C1C2CCC1COC2,1.9484,73.94,-0.2342,-0.0132,0.221,0.162713,28.776,-423.060467,-423.053279,-423.052335,-423.09196,9
43170,O=C1C2CCC1OCC2,3.318,73.72,-0.223,-0.0174,0.2056,0.162602,29.003,-423.055586,-423.048404,-423.04746,-423.086965,9
43171,O=C1C2CCC1OCO2,3.4118,66.61,-0.2284,-0.0305,0.1979,0.138539,27.534,-458.97381,-458.96689,-458.965946,-459.004986,9
43172,O=C1C2CCNC1CN2,2.7735,73.96,-0.2079,-0.0106,0.1973,0.16387,29.397,-419.213965,-419.206707,-419.205763,-419.24541,9
43173,O=C1C2CCOC1CN2,2.5035,70.5,-0.2157,-0.0203,0.1954,0.151128,28.526,-439.092391,-439.085259,-439.084315,-439.123773,9
43174,O=C1C2CNC1COC2,2.353,70.53,-0.2287,-0.0189,0.2098,0.151195,28.248,-439.096614,-439.089503,-439.088559,-439.12802,9
43175,O=C1C2COC1CCC2,2.4466,73.76,-0.2324,-0.0195,0.2129,0.162261,29.071,-423.060967,-423.05371,-423.052766,-423.09247,9
43176,O=C1C2CCOC1CO2,2.1562,67.21,-0.232,-0.0305,0.2016,0.138126,27.659,-458.972019,-458.965018,-458.964074,-459.003296,9
43177,O=C1C2COC1COC2,1.5027,67.34,-0.2375,-0.0268,0.2107,0.138364,27.354,-458.975061,-458.968111,-458.967167,-459.006331,9
43178,O=C1C2COC1OCC2,3.2686,66.81,-0.234,-0.0268,0.2071,0.138635,27.408,-458.982055,-458.975124,-458.97418,-459.013269,9
43179,N=C1C2OCC22CCN12,4.111,73.92,-0.237,-0.0076,0.2295,0.137432,27.92,-417.935159,-417.928026,-417.927082,-417.966742,9
43180,O=C1C2CCC22CCC12,3.1117,79.77,-0.232,-0.0153,0.2167,0.160438,29.772,-385.869201,-385.861689,-385.860745,-385.901244,9
43181,O=C1C2CCC22CCN12,3.7415,75.97,-0.2361,-0.0001,0.2359,0.14924,28.709,-401.924104,-401.916812,-401.915868,-401.955826,9
43182,O=C1C2CCC22COC12,4.0875,72.68,-0.2329,-0.034,0.1989,0.136553,28.089,-421.781733,-421.774491,-421.773546,-421.813551,9
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43184,O=C1C2CNC22COC12,3.3618,69.37,-0.2351,-0.0389,0.1962,0.125342,27.32,-437.822556,-437.815506,-437.814561,-437.85415,9
43185,O=C1C2COC22CNC12,2.2693,68.87,-0.2278,-0.0317,0.1961,0.125092,27.564,-437.822219,-437.815131,-437.814186,-437.853806,9
43186,O=C1C2COC22COC12,2.6593,65.51,-0.2437,-0.0472,0.1965,0.112616,26.482,-457.699403,-457.692476,-457.691532,-457.730939,9
43187,O=C1C2OCC22CCN12,4.5243,68.82,-0.2399,-0.0224,0.2175,0.125275,27.048,-437.835039,-437.828001,-437.827057,-437.866594,9
43188,O=C1C2OCC22COC12,4.051,65.68,-0.2395,-0.0526,0.1869,0.112716,26.38,-457.692478,-457.685505,-457.684561,-457.724104,9
43189,N=C1N2CCC2C11CO1,3.8325,74.48,-0.2379,-0.0122,0.2256,0.13667,28.784,-417.94117,-417.933653,-417.932709,-417.973391,9
43190,O=C1C2CCC2C11CC1,2.9611,80.54,-0.2326,-0.0172,0.2154,0.159796,30.613,-385.872659,-385.864752,-385.863808,-385.905333,9
43191,O=C1C2CCC2C11CN1,2.1984,77.05,-0.2417,-0.0313,0.2104,0.148628,29.661,-401.911988,-401.904249,-401.903304,-401.944509,9
43192,O=C1C2CCC2C11CO1,3.5509,72.85,-0.2415,-0.0416,0.2,0.135566,29.072,-421.787854,-421.780178,-421.779234,-421.82042,9
43193,O=C1C2CCN2C11CC1,2.1397,77.16,-0.2283,-0.0269,0.2014,0.147938,29.825,-401.906284,-401.898545,-401.897601,-401.938725,9
43194,O=C1C2COC2C11CC1,1.85,73.73,-0.2433,-0.0283,0.215,0.135938,28.9,-421.792373,-421.784745,-421.783801,-421.824805,9
43195,O=C1C2COC2C11CN1,0.7879,70.23,-0.2498,-0.0432,0.2066,0.124698,27.978,-437.830325,-437.822843,-437.821898,-437.862673,9
43196,O=C1C2COC2C11CO1,2.1033,65.95,-0.2495,-0.0541,0.1954,0.111672,27.379,-457.705439,-457.698032,-457.697088,-457.737805,9
43197,O=C1C2OCC2C11CC1,3.9213,73.49,-0.2312,-0.0336,0.1976,0.135967,28.897,-421.78723,-421.779625,-421.77868,-421.819555,9
43198,O=C1C2OCC2C11CN1,2.3703,70.01,-0.2408,-0.0481,0.1927,0.124771,27.953,-437.826313,-437.818864,-437.81792,-437.858528,9
43199,O=C1C2OCC2C11CO1,3.3984,65.85,-0.2431,-0.0578,0.1854,0.111713,27.366,-457.701688,-457.694304,-457.69336,-457.733932,9
43200,O=C1N2CCC2C11CC1,3.7646,77.17,-0.235,-0.0031,0.2319,0.148843,29.408,-401.925219,-401.91758600000003,-401.916642,-401.957441,9
43201,O=C1N2CCC2C11CN1,2.9234,73.79,-0.2432,-0.0167,0.2265,0.137575,28.498,-417.964734,-417.957243,-417.956299,-417.996896,9
43202,O=C1N2CCC2C11CO1,4.3313,69.85,-0.2475,-0.0262,0.2213,0.124649,27.82,-437.841627,-437.834237,-437.833292,-437.873739,9
43203,O=C1C(C#C)C2CCN12,3.4427,74.82,-0.2431,-0.0118,0.2313,0.124133,29.549,-400.6998,-400.691988,-400.691044,-400.732363,9
43204,O=C1C(C#N)C2CCN12,4.5836,69.72,-0.2658,-0.0318,0.2341,0.113855,27.477,-416.804982,-416.797535,-416.796591,-416.837358,9
43205,O=C1C2CCC2C1C#C,2.8428,78.66,-0.2366,-0.027,0.2096,0.134916,30.845,-384.64633,-384.638192,-384.637248,-384.679616,9
43206,O=C1C2CCC2C1C#N,5.02,73.34,-0.2631,-0.0463,0.2168,0.124712,28.728,-400.752686,-400.744923,-400.743979,-400.785799,9
43207,O=C1C2CCN2C1C#C,1.8293,75.21,-0.2342,-0.037,0.1972,0.123178,29.972,-400.677249,-400.669252,-400.668308,-400.710277,9
43208,O=C1C2CCN2C1C#N,3.8728,69.89,-0.2562,-0.0574,0.1988,0.112844,27.936,-416.781522,-416.773878,-416.772933,-416.814411,9
43209,O=C1C2C[NH2+]C2[C-]1C#N,5.6681,76.14,-0.2594,-0.0801,0.1793,0.112645,30.625,-416.809427,-416.800686,-416.799741,-416.843629,9
43210,O=C1C2COC2C1C#C,2.2459,71.82,-0.2446,-0.0373,0.2073,0.111001,29.123,-420.564017,-420.55616,-420.555216,-420.596953,9
43211,O=C1C2COC2C1C#N,5.3808,66.6,-0.274,-0.0575,0.2165,0.100768,27.03,-436.669419,-436.661942,-436.660998,-436.702135,9
43212,O=C1C2[NH2+]CC2[C-]1C#N,11.875,79.08,-0.1855,-0.0203,0.1653,0.114811,27.942,-416.754086,-416.746547,-416.745603,-416.786714,9
43213,O=C1C2OCC2C1C#C,3.4837,71.73,-0.2371,-0.043,0.1942,0.111133,29.114,-420.55998,-420.552145,-420.551201,-420.592776,9
43214,O=C1C2CCC3CC2C13,3.1324,77.86,-0.2308,-0.0086,0.2222,0.162671,27.989,-385.893789,-385.887129,-385.886185,-385.924568,9
43215,O=C1C2CCC3CN2C13,3.2489,74.25,-0.2292,-0.0236,0.2056,0.150851,27.153,-401.923649,-401.917144,-401.9162,-401.95428,9
43216,O=C1C2CCC3OC2C13,1.5769,70.21,-0.2376,-0.0215,0.2161,0.138534,26.532,-421.815893,-421.80947,-421.808526,-421.846533,9
43217,O=C1C2CCN3CC2C13,3.0407,74.53,-0.2186,-0.0217,0.197,0.150787,27.232,-401.918442,-401.911906,-401.910962,-401.94912,9
43218,O=C1C2CNC3CN2C13,3.9439,71.05,-0.2301,-0.0216,0.2084,0.139372,26.578,-417.959286,-417.952926,-417.951982,-417.989755,9
43219,O=C1C2COC3CC2C13,3.3635,71.13,-0.2396,-0.0151,0.2245,0.138505,26.506,-421.810114,-421.80374,-421.802795,-421.840667,9
43220,O=C1C2COC3CN2C13,2.809,67.63,-0.2387,-0.0305,0.2082,0.126605,25.703,-437.838134,-437.831906,-437.830962,-437.868552,9
43221,O=C1C2NCC3OC2C13,2.3472,66.84,-0.227,-0.0298,0.1972,0.127212,25.866,-437.849038,-437.842751,-437.841806,-437.879567,9
43222,O=C1C2OCC3CC2C13,3.2377,71.14,-0.232,-0.0238,0.2082,0.13845,26.557,-421.806716,-421.80027,-421.799325,-421.837384,9
43223,O=C1C2OCC3NC2C13,2.2325,67.35,-0.2312,-0.0324,0.1988,0.127255,25.67,-437.847183,-437.8409,-437.839956,-437.877749,9
43224,O=C1C2OCC3OC2C13,1.9375,63.66,-0.2345,-0.039,0.1955,0.114182,25.08,-457.72257,-457.716349,-457.715405,-457.753124,9
43225,O=C1C2CCCC1C=C2,2.8898,78.73,-0.233,-0.0029,0.2301,0.162755,29.0,-385.930699,-385.923667,-385.922723,-385.961801,9
43226,O=C1C2CCOC1C=C2,3.3799,71.98,-0.2263,-0.0195,0.2068,0.138642,27.578,-421.841399,-421.834594,-421.83365,-421.872331,9
43227,O=C1C2COCC1C=C2,1.8769,72.18,-0.2416,-0.0107,0.2309,0.138499,27.464,-421.845326,-421.838527,-421.837583,-421.876289,9
43228,O=C1C2OCOC1C=C2,3.5506,64.7,-0.2297,-0.0335,0.1963,0.114699,26.031,-457.757443,-457.750898,-457.749954,-457.788202,9
43229,O=C1C=C(C#C)C2CC12,3.6889,83.93,-0.2425,-0.0741,0.1684,0.1126,29.038,-383.480502,-383.473035,-383.472091,-383.512444,9
43230,O=C1C=C(C#C)C2CN12,4.5419,80.06,-0.2554,-0.0791,0.1763,0.100927,28.001,-399.526133,-399.518825,-399.517881,-399.557964,9
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43232,O=C1C=C(C#C)C2OC12,3.6259,76.61,-0.2516,-0.0931,0.1585,0.088191,27.611,-419.391494,-419.384185,-419.383241,-419.423415,9
43233,O=C1C=C(C#N)C2CC12,2.7265,76.36,-0.2643,-0.0984,0.1659,0.102246,26.994,-399.581928,-399.574806,-399.573862,-399.613717,9
43234,O=C1C=C(C#N)C2NC12,3.2834,72.85,-0.2616,-0.1048,0.1568,0.090608,26.308,-415.613997,-415.606949,-415.606005,-415.645783,9
43235,O=C1C=C(C#N)C2OC12,2.0288,68.76,-0.2736,-0.1184,0.1552,0.077792,25.596,-435.491054,-435.484082,-435.483138,-435.522825,9
43236,O=C1C=C2C3C4C(C13)N24,3.737,72.8,-0.2241,-0.0813,0.1428,0.101737,24.268,-399.423194,-399.417402,-399.416458,-399.453128,9
43237,O=C1C=C2C3C4C1C2N34,2.2027,72.53,-0.2314,-0.0867,0.1447,0.102052,23.974,-399.431501,-399.425753,-399.424808,-399.461453,9
43238,O=C1C=C2C3C4C2C1N34,3.8157,73.31,-0.2372,-0.0872,0.1501,0.101817,24.34,-399.421456,-399.415613,-399.414669,-399.451451,9
43239,O=C1C=C2C3C4C3C1C24,4.1767,76.87,-0.2198,-0.07,0.1498,0.113716,25.008,-383.389204,-383.383324,-383.38238,-383.419195,9
43240,O=C1C=C2C3C4C3N1C24,2.6823,77.87,-0.2151,-0.046,0.1691,0.100268,27.237,-399.501512,-399.494192,-399.493248,-399.533938,9
43241,O=C1C=C2C=CC3C1C23,4.0727,79.45,-0.2237,-0.0606,0.1631,0.11423,25.778,-383.456248,-383.449972,-383.449028,-383.486703,9
43242,O=C1C=C2C=CC3C2N13,7.6689,88.23,-0.2126,-0.1412,0.0714,0.101532,25.382,-399.50719,-399.500644,-399.4997,-399.538276,9
43243,O=C1C=C2CC3CC1C23,4.1422,79.33,-0.2299,-0.0496,0.1804,0.138221,26.777,-384.66283,-384.656399,-384.655455,-384.693408,9
43244,O=C1C=C2CC3CN1C23,4.7887,74.8,-0.232,-0.0596,0.1724,0.126398,25.943,-400.69644,-400.690121,-400.689177,-400.726973,9
43245,O=C1C=C2CC3OC1C23,4.368,72.69,-0.235,-0.0655,0.1695,0.113921,25.326,-420.573945,-420.567742,-420.566798,-420.60438,9
43246,O=C1C=C2CN3CC1C23,3.0513,76.1,-0.2261,-0.0543,0.1718,0.126736,25.856,-400.694065,-400.687792,-400.686848,-400.724512,9
43247,O=C1C=C2NC3CC1C23,4.3388,75.93,-0.2348,-0.0571,0.1777,0.126305,26.36,-400.692282,-400.685924,-400.68498,-400.722816,9
43248,O=C1C=C2NC3CN1C23,4.7856,71.74,-0.2377,-0.0674,0.1703,0.114303,25.65,-416.724349,-416.71808,-416.717136,-416.754845,9
43249,O=C1C=C2CCC3C1C23,4.2061,79.07,-0.2334,-0.054,0.1794,0.13883,26.821,-384.679886,-384.673426,-384.672482,-384.710554,9
43250,O=C1C=C2CCC3C2N13,5.027,74.8,-0.2487,-0.0646,0.1841,0.126659,26.139,-400.715357,-400.708997,-400.708052,-400.745953,9
43251,O=C1C=C2CCN3C1C23,3.6727,75.45,-0.236,-0.0676,0.1684,0.126719,26.15,-400.70765,-400.701273,-400.700329,-400.738262,9
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43264,N=C1C=CC2(CN12)C#N,5.0029,75.33,-0.2632,-0.0677,0.1955,0.10241,27.167,-395.721769,-395.714684,-395.71374,-395.753343,9
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43274,O=C1C=CC2(CN2)C1=O,5.9996,71.89,-0.2334,-0.0961,0.1373,0.101296,27.511,-436.689657,-436.682315,-436.681371,-436.721696,9
43275,O=C1C=CC2(CO2)C1=O,4.8269,67.31,-0.2409,-0.1028,0.1381,0.088526,26.777,-456.568944,-456.561697,-456.560753,-456.600944,9
43276,O=C1C=CC23CC(C2)C13,3.3634,78.9,-0.2342,-0.0544,0.1797,0.138011,26.993,-384.636502,-384.630016,-384.629072,-384.667171,9
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43278,O=C1C=CC23CN(C2)C13,4.2212,75.22,-0.2333,-0.0658,0.1675,0.126095,26.373,-400.65328,-400.646854,-400.64591,-400.683928,9
43279,O=C1C=CC23CC12CC3,3.4598,77.6,-0.2312,-0.0503,0.1809,0.13786,27.984,-384.678204,-384.671287,-384.670343,-384.709299,9
43280,O=C1C=CC23CC12CO3,2.1132,69.96,-0.2411,-0.0642,0.1769,0.11363,26.443,-420.586034,-420.579379,-420.578435,-420.616961,9
43281,O=C1C=CC23CC12OC3,4.378,70.29,-0.2442,-0.064,0.1803,0.113632,26.451,-420.583432,-420.576777,-420.575833,-420.614321,9
43282,O=C1C=CC23CCC12N3,3.0673,73.93,-0.2326,-0.0656,0.1669,0.126276,27.358,-400.71246,-400.705647,-400.704702,-400.743484,9
43283,O=C1C=CC23CCC12O3,3.4281,70.02,-0.2495,-0.0714,0.1781,0.11314,26.827,-420.590516,-420.583739,-420.582795,-420.62156,9
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43285,C1CN2C(=C1)C=CC2=O,4.139,82.98,-0.2122,-0.0606,0.1516,0.127286,26.935,-400.810757,-400.803667,-400.802723,-400.842734,9
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43288,N=C1C=CC2C(C#N)N12,4.2369,73.66,-0.2567,-0.0659,0.1908,0.102649,26.689,-395.720644,-395.713623,-395.712679,-395.752273,9
43289,O=C1C=CC2C(C#C)C12,3.4352,76.99,-0.2427,-0.0587,0.184,0.112494,28.897,-383.469878,-383.462441,-383.461496,-383.501825,9
43290,O=C1C=CC2C(C#C)N12,4.209,73.42,-0.2514,-0.0615,0.19,0.100639,27.911,-399.515662,-399.508377,-399.507433,-399.547469,9
43291,O=C1C=CC2C(C#N)C12,5.1513,71.57,-0.2603,-0.0753,0.185,0.102207,26.802,-399.57558,-399.568504,-399.56756,-399.607348,9
43292,O=C1C=CC2C3CC12C3,3.3087,78.9,-0.2323,-0.0528,0.1795,0.138274,26.881,-384.637919,-384.631456,-384.630511,-384.668554,9
43293,O=C1C=CC2C3CC12N3,4.0071,75.35,-0.2354,-0.062,0.1734,0.126453,26.404,-400.664566,-400.658136,-400.657192,-400.69521,9
43294,O=C1C=CC2C3CC12O3,4.2621,71.53,-0.2456,-0.0677,0.1779,0.113156,26.112,-420.537703,-420.531277,-420.530333,-420.568353,9
43295,O=C1C=CC2N3CC12C3,1.7385,75.15,-0.2197,-0.0648,0.1549,0.126431,26.261,-400.655947,-400.649545,-400.648601,-400.686575,9
43296,O=C1C=CC2C3C1CN23,2.1437,74.33,-0.2311,-0.0631,0.168,0.127108,26.198,-400.729224,-400.722808,-400.721864,-400.759878,9
43297,O=C1C=CC2C3CC1C23,3.8153,77.89,-0.2284,-0.0486,0.1799,0.13887,27.017,-384.694687,-384.688147,-384.687203,-384.72543,9
43298,O=C1C=CC2C3CC1N23,3.6942,74.24,-0.2371,-0.0622,0.1749,0.127068,26.232,-400.732046,-400.72558,-400.724636,-400.76277,9
43299,O=C1C=CC2C3CN1C23,4.5192,74.21,-0.2296,-0.0553,0.1744,0.126708,26.228,-400.728286,-400.721812,-400.720868,-400.759202,9
43300,O=C1C=CC2C3OC1C23,4.3417,71.47,-0.2378,-0.0576,0.1802,0.114505,25.565,-420.609102,-420.602814,-420.601869,-420.639673,9
43301,O=C1C=CN2C3CC1C23,3.0863,74.29,-0.2354,-0.0534,0.182,0.126705,26.267,-400.731371,-400.724942,-400.723998,-400.762013,9
43302,O=C1C=CC2C3CC2C13,3.6174,78.58,-0.2349,-0.0548,0.1801,0.139052,26.396,-384.674183,-384.667843,-384.666899,-384.704736,9
43303,O=C1C=CC2C3CN2C13,3.7354,75.03,-0.2422,-0.0662,0.176,0.127193,25.729,-400.696579,-400.690315,-400.689371,-400.72709,9
43304,O=C1C=CC2C3OC2C13,3.0559,70.59,-0.2403,-0.0679,0.1724,0.114193,25.472,-420.582746,-420.576502,-420.575558,-420.613294,9
43305,O=C1C=CC2C1C1CN21,2.0159,73.59,-0.2302,-0.0587,0.1715,0.126493,26.437,-400.724176,-400.717616,-400.716672,-400.755078,9
43306,O=C1C=CC2C3CC3C12,3.6063,76.72,-0.2256,-0.0459,0.1797,0.138122,27.283,-384.687784,-384.681092,-384.680148,-384.7188,9
43307,O=C1C=CC2C3CC3N12,4.2752,73.29,-0.2378,-0.0381,0.1997,0.126793,26.179,-400.742363,-400.735896,-400.734952,-400.773119,9
43308,O=C1C=CC2C3CN3C12,4.3231,73.66,-0.2374,-0.0576,0.1798,0.126416,26.448,-400.721544,-400.714972,-400.714028,-400.752453,9
43309,O=C1C=CC2C3NC3C12,4.3499,73.49,-0.2212,-0.0405,0.1807,0.126534,26.561,-400.725248,-400.718665,-400.717721,-400.756203,9
43310,O=C1C=CC2C3OC3C12,4.1372,69.71,-0.2347,-0.0491,0.1857,0.113739,25.783,-420.609296,-420.602809,-420.601864,-420.640227,9
43311,O=C1C=CC2C=CCC12,3.3017,78.26,-0.2364,-0.046,0.1904,0.138613,27.36,-384.739177,-384.732272,-384.731328,-384.770771,9
43312,O=C1C=CC2C=CCN12,4.0522,74.94,-0.2432,-0.0329,0.2102,0.127485,26.31,-400.797957,-400.791363,-400.790419,-400.828909,9
43313,O=C1C=CC2N=CNC12,0.6694,70.69,-0.2258,-0.0578,0.168,0.116012,25.871,-416.84907,-416.842395,-416.841451,-416.880425,9
43314,O=C1C=CC2N=COC12,2.2428,66.85,-0.248,-0.0661,0.1818,0.103607,24.623,-436.72492,-436.718449,-436.717505,-436.756198,9
43315,O=C1C=CC2CC12C#C,3.7536,78.27,-0.241,-0.0593,0.1817,0.112263,29.404,-383.472836,-383.465302,-383.464358,-383.504685,9
43316,O=C1C=CC2CC12C#N,6.2068,72.73,-0.2653,-0.0772,0.1882,0.102081,27.206,-399.578628,-399.571477,-399.570533,-399.61029,9
43317,O=C1C=CC2NC12C#C,3.7893,74.81,-0.2386,-0.0666,0.172,0.100641,28.687,-399.506728,-399.499277,-399.498333,-399.538561,9
43318,O=C1C=CC2NC12C#N,5.4677,69.33,-0.2634,-0.0852,0.1781,0.090336,26.562,-415.610094,-415.603013,-415.602068,-415.641743,9
43319,O=C1C=CC2OC12C#C,3.348,70.51,-0.2503,-0.0805,0.1698,0.087727,28.026,-419.383739,-419.376358,-419.375414,-419.415567,9
43320,O=C1C=CC2OC12C#N,5.7273,65.05,-0.2753,-0.1005,0.1748,0.077383,25.959,-435.485423,-435.4784,-435.477455,-435.517067,9
43321,O=C1C=CN2CC12C#C,2.9935,75.05,-0.249,-0.0602,0.1888,0.100429,28.43,-399.509439,-399.50207,-399.501126,-399.541162,9
43322,O=C1C=CN2CC12C#N,5.9076,69.58,-0.2712,-0.0793,0.1918,0.090093,26.353,-415.61272,-415.605709,-415.604764,-415.644262,9
43323,O=C1C=CC2CC1C=C2,3.4415,77.33,-0.2266,-0.0563,0.1703,0.139316,27.167,-384.724478,-384.717928,-384.716984,-384.755172,9
43324,O=C1C=CC2OC1C=C2,3.4022,69.87,-0.2308,-0.0672,0.1637,0.114655,25.959,-420.639598,-420.633202,-420.632258,-420.67023,9
43325,N=C1N2CC2C=CC1=O,4.7948,75.2,-0.2424,-0.086,0.1564,0.114595,27.119,-416.80757,-416.800533,-416.799589,-416.839356,9
43326,O=C1C=CC2CC2C1=O,5.7947,73.39,-0.2354,-0.0896,0.1459,0.113706,27.544,-420.655225,-420.648064,-420.64712,-420.687115,9
43327,O=C1C=CC2CN2C1=O,6.0504,70.53,-0.2422,-0.0874,0.1548,0.101899,26.575,-436.698304,-436.691267,-436.690322,-436.730066,9
43328,O=C1C=CC2NC2C1=O,5.9819,69.27,-0.2389,-0.0941,0.1448,0.102014,26.856,-436.689983,-436.682897,-436.681953,-436.721863,9
43329,O=C1C=CC2OC2C1=O,5.0024,65.11,-0.2495,-0.1077,0.1418,0.089192,26.114,-456.568915,-456.561915,-456.560971,-456.600743,9
43330,O=C1C=CC2CC2C=C1,4.5438,83.31,-0.2396,-0.0612,0.1784,0.138533,28.563,-384.706951,-384.699697,-384.698753,-384.738905,9
43331,O=C1C=CC2CN2C=C1,4.2831,80.52,-0.2284,-0.067,0.1614,0.126256,27.877,-400.742353,-400.735165,-400.734221,-400.774142,9
43332,O=C1C=CC2NC2C=C1,5.1519,79.5,-0.2423,-0.0645,0.1777,0.126855,27.809,-400.743406,-400.736238,-400.735294,-400.775637,9
43333,O=C1C=CC2OC2C=C1,4.1163,75.41,-0.25,-0.0728,0.1772,0.113924,27.086,-420.625839,-420.618801,-420.617857,-420.657745,9
43334,O=C1C=CC2CC3C1N23,3.4013,73.83,-0.2427,-0.064,0.1787,0.127122,26.224,-400.730289,-400.723826,-400.722882,-400.761034,9
43335,O=C1C=CC2CC3C2C13,3.9064,77.7,-0.2296,-0.0501,0.1794,0.138956,26.966,-384.692634,-384.686108,-384.685164,-384.723392,9
43336,O=C1C=CC2CC3C2N13,4.4372,73.28,-0.2426,-0.0508,0.1918,0.126782,26.162,-400.735684,-400.729282,-400.728337,-400.766346,9
43337,O=C1C=CC2CN3C2C13,4.1659,74.43,-0.2436,-0.063,0.1807,0.127055,26.187,-400.726056,-400.719632,-400.718688,-400.756752,9
43338,O=C1C=CC2OC3C2C13,3.6237,70.46,-0.2349,-0.063,0.1719,0.114435,25.615,-420.606988,-420.600685,-420.599741,-420.6376,9
43339,O=C1C=CN2CC3C2C13,2.8173,74.08,-0.2373,-0.0555,0.1817,0.126722,26.289,-400.722232,-400.715755,-400.714811,-400.752999,9
43340,O=C1C=CC2CC=CC12,3.5629,78.84,-0.2271,-0.0448,0.1823,0.1386,27.387,-384.739829,-384.732901,-384.731957,-384.771381,9
43341,O=C1C=CC2CC=CN12,4.0648,76.57,-0.2145,-0.0388,0.1757,0.127311,26.609,-400.798699,-400.791959,-400.791014,-400.829895,9
43342,O=C1C=CC2CN=CN12,3.9029,71.78,-0.247,-0.0532,0.1938,0.11603,25.381,-416.856776,-416.85018,-416.849236,-416.88799,9
43343,O=C1C=CC2NC=NC12,5.6393,71.21,-0.2261,-0.0548,0.1714,0.115794,26.053,-416.844961,-416.838272,-416.837328,-416.876186,9
43344,O=C1C=CC2OC=NC12,3.9666,66.84,-0.2442,-0.0648,0.1794,0.103552,24.667,-436.725836,-436.719389,-436.718445,-436.756984,9
43345,O=C1C=CC2CC1CO2,2.5711,73.21,-0.2427,-0.0574,0.1853,0.139126,27.123,-421.860432,-421.853666,-421.852722,-421.891556,9
43346,O=C1C=CC2CCC1C2,3.6938,80.34,-0.232,-0.0453,0.1866,0.16328,28.615,-385.942654,-385.935632,-385.934688,-385.974,9
43347,O=C1C=CC2CCC1O2,3.6386,73.04,-0.2303,-0.055,0.1753,0.138972,27.267,-421.862618,-421.855788,-421.854844,-421.893884,9
43348,O=C1C=CC2COC1C2,4.4042,73.92,-0.2301,-0.0531,0.1769,0.139122,27.103,-421.860091,-421.853359,-421.852415,-421.891102,9
43349,O=C1C=CC2COC1O2,4.2009,66.62,-0.2358,-0.0639,0.1719,0.114842,25.704,-457.783084,-457.776547,-457.775603,-457.814008,9
43350,O=C1C=CC2OCC1O2,1.9961,65.91,-0.2439,-0.0678,0.176,0.11483,25.706,-457.783026,-457.776465,-457.775521,-457.814054,9
43351,O=C1C=CC2CCC=C12,3.8584,82.26,-0.2354,-0.0605,0.1749,0.138588,27.634,-384.730696,-384.723745,-384.722801,-384.762024,9
43352,O=C1C=CC2CNC=C12,4.9268,80.43,-0.2062,-0.0473,0.1589,0.127549,27.142,-400.777059,-400.770193,-400.769248,-400.8083,9
43353,O=C1C=CC2OCC=C12,2.1694,74.73,-0.2475,-0.0694,0.1781,0.114259,26.143,-420.64272,-420.635941,-420.634997,-420.674031,9
43354,O=C1C=CN2CCN=C12,5.9876,77.16,-0.2203,-0.0796,0.1407,0.11529,26.181,-416.840311,-416.833326,-416.832382,-416.872077,9
43355,O=C1C=CC2CCCC12,3.5489,80.78,-0.2324,-0.0432,0.1892,0.162571,28.939,-385.945948,-385.938634,-385.937689,-385.978152,9
43356,O=C1C=CC2CCCN12,4.1491,77.09,-0.239,-0.031,0.208,0.151524,27.9,-402.007568,-402.000471,-401.999527,-402.039282,9
43357,O=C1C=CC2CCOC12,4.5776,73.48,-0.2271,-0.0541,0.1729,0.138555,27.371,-421.862061,-421.85498,-421.854035,-421.894096,9
43358,O=C1C=CC2COCC12,3.678,73.55,-0.2411,-0.05,0.1912,0.138756,27.117,-421.865586,-421.858598,-421.857654,-421.897375,9
43359,O=C1C=CC2OCCC12,1.8351,72.93,-0.2426,-0.0546,0.1879,0.138691,27.307,-421.867216,-421.860199,-421.859255,-421.899009,9
43360,O=C1C=CC2OCOC12,3.1385,66.08,-0.2396,-0.0662,0.1735,0.114697,25.727,-457.784776,-457.777965,-457.777021,-457.81654,9
43361,O=C1C=CC=CC2CC12,3.6878,83.51,-0.2252,-0.0648,0.1604,0.138463,28.606,-384.711171,-384.703932,-384.702987,-384.742953,9
43362,O=C1C=CC=CC2CN12,3.7411,78.64,-0.2367,-0.0614,0.1752,0.126325,27.82,-400.755286,-400.748135,-400.747191,-400.786875,9
43363,O=C1C=CC=CC2NC12,3.4225,79.91,-0.2289,-0.0678,0.1611,0.126886,27.814,-400.748331,-400.741222,-400.740277,-400.780029,9
43364,O=C1C=CC=CC2OC12,3.3747,76.2,-0.2425,-0.0777,0.1648,0.114034,27.041,-420.630396,-420.623398,-420.622453,-420.661991,9
43365,C1CC2(C1)CC=CC2=O,3.3475,81.41,-0.2341,-0.0442,0.1898,0.160711,30.274,-385.919507,-385.911672,-385.910728,-385.952397,9
43366,O=C1C=CCC11CCO1,3.511,74.12,-0.2257,-0.0545,0.1711,0.136647,28.801,-421.83954,-421.831852,-421.830908,-421.872519,9
43367,C1C=CC(=O)C12COC2,4.2021,73.97,-0.2452,-0.0551,0.1901,0.13685,28.503,-421.836395,-421.828735,-421.82779,-421.869376,9
43368,C1CC2(C1)C(=O)C=CN2,4.4815,78.6,-0.2144,-0.0289,0.1855,0.149417,30.185,-401.975931,-401.968236,-401.967292,-402.008015,9
43369,C1C2(CO1)C(=O)C=CN2,4.9302,71.43,-0.2258,-0.0409,0.1849,0.125379,28.466,-437.891054,-437.883462,-437.882518,-437.923494,9
43370,O=C1C=CCC1C1CC1,3.3203,81.65,-0.2301,-0.0426,0.1874,0.1601,30.977,-385.91357,-385.905366,-385.904422,-385.947391,9
43371,O=C1C=CCC1C1CO1,2.6771,74.45,-0.2427,-0.0512,0.1916,0.136196,29.202,-421.836223,-421.828288,-421.827344,-421.86983,9
43372,O=C1C=CCC1N1CC1,3.1956,78.8,-0.231,-0.047,0.1839,0.148303,29.966,-401.94676,-401.938799,-401.937855,-401.980036,9
43373,C1CC1N2CC=CC2=O,3.8594,78.31,-0.2339,-0.0261,0.2078,0.148915,30.023,-401.977447,-401.969512,-401.968568,-402.010501,9
43374,O=C1C=CCC1CC#C,3.816,80.25,-0.233,-0.0471,0.1859,0.135097,31.569,-384.690953,-384.68241,-384.681466,-384.725056,9
43375,O=C1C=CCC1CC#N,6.9691,75.17,-0.2519,-0.0601,0.1918,0.124965,29.426,-400.799133,-400.791006,-400.790061,-400.832802,9
43376,C#CCN1CC=CC1=O,3.9079,76.95,-0.2461,-0.0311,0.2151,0.124108,30.453,-400.756373,-400.748073,-400.747129,-400.790062,9
43377,C1C=CC(=O)N1CC#N,4.4877,72.11,-0.265,-0.0452,0.2199,0.113777,28.398,-416.862754,-416.85482,-416.853876,-416.896245,9
43378,O=C1C=CCC2CC1C2,3.8131,81.63,-0.2346,-0.046,0.1887,0.162247,29.292,-385.914265,-385.90702,-385.906076,-385.945808,9
43379,O=C1C=CCC2CC1O2,3.9786,74.35,-0.2363,-0.057,0.1793,0.138106,27.838,-421.837169,-421.830136,-421.829192,-421.868582,9
43380,O=C1C=CCN2CC1C2,2.6733,78.11,-0.2194,-0.0521,0.1673,0.150431,28.457,-401.942944,-401.935853,-401.934909,-401.974326,9
43381,O=C1C=CNC2CC1C2,5.6923,79.09,-0.2083,-0.0223,0.1859,0.150755,29.523,-401.970648,-401.963128,-401.962184,-402.00258,9
43382,O=C1C=CCC2CCC12,3.6309,81.48,-0.2302,-0.0479,0.1823,0.161733,29.604,-385.915014,-385.907447,-385.906503,-385.947518,9
43383,O=C1C=CCC2CCN12,4.3969,78.61,-0.2313,-0.0274,0.2039,0.150586,28.688,-401.980027,-401.972622,-401.971677,-402.012003,9
43384,O=C1C=CCC2COC12,4.8312,74.23,-0.2307,-0.0567,0.1741,0.137823,27.921,-421.833629,-421.826286,-421.825341,-421.865917,9
43385,O=C1C=CCC2OCC12,2.675,74.37,-0.2378,-0.0549,0.1828,0.137835,27.85,-421.840242,-421.832939,-421.831995,-421.872514,9
43386,O=C1C=CCN2CCC12,3.1209,78.16,-0.2092,-0.0533,0.1559,0.149784,28.749,-401.952909,-401.945507,-401.944562,-401.985074,9
43387,O=C1C=CNC2CCC12,5.3449,79.06,-0.2095,-0.0273,0.1822,0.150556,29.471,-401.975531,-401.968045,-401.967101,-402.007538,9
43388,O=C1C=CNC2CNC12,5.5834,76.43,-0.2079,-0.0257,0.1822,0.139167,28.801,-418.010424,-418.002938,-418.001993,-418.042537,9
43389,O=C1C=CNC2COC12,6.5886,72.23,-0.2177,-0.0381,0.1797,0.126535,27.856,-437.889098,-437.881715,-437.880771,-437.921428,9
43390,C1C=CC(=O)C(=O)C=C1,6.3883,77.42,-0.2413,-0.0878,0.1534,0.11321,28.169,-420.657433,-420.649749,-420.648805,-420.691029,9
43391,C1C=CC=CC(=O)C=C1,4.0583,85.89,-0.2375,-0.0636,0.1739,0.137826,29.337,-384.712776,-384.705214,-384.70427,-384.745028,9
43392,C1CC2(CC2)C(=O)C=C1,3.5128,82.58,-0.2371,-0.0464,0.1907,0.161038,30.774,-385.92306,-385.915292,-385.914348,-385.955257,9
43393,O=C1C=CCCC11CN1,2.8825,79.44,-0.2447,-0.0568,0.188,0.149955,29.792,-401.963906,-401.956274,-401.95533,-401.996161,9
43394,O=C1C=CCCC11CO1,4.6324,75.42,-0.2432,-0.058,0.1852,0.136782,29.228,-421.840255,-421.832676,-421.831732,-421.872448,9
43395,C1CC12C(=O)C=CCN2,3.7816,79.43,-0.2179,-0.0477,0.1701,0.149148,30.441,-401.957115,-401.94943,-401.948485,-401.989161,9
43396,C1CC12C(=O)C=CCO2,3.1515,75.85,-0.235,-0.055,0.18,0.136364,29.539,-421.83699,-421.82942,-421.828476,-421.869007,9
43397,C1CC12CNC=CC2=O,5.1519,80.22,-0.2147,-0.026,0.1887,0.150113,30.354,-401.975965,-401.968283,-401.967339,-402.007967,9
43398,O=C1C=CNCC11CN1,4.9346,76.91,-0.2204,-0.0354,0.185,0.139142,29.3,-418.020456,-418.01296,-418.012016,-418.052281,9
43399,O=C1C=CNCC11CO1,5.623,73.49,-0.2207,-0.038,0.1827,0.125752,28.979,-437.893696,-437.886145,-437.885201,-437.925721,9
43400,O=C1C=CCCC1C#C,3.8582,81.41,-0.2414,-0.0535,0.1879,0.135905,31.255,-384.692773,-384.684584,-384.68364,-384.725636,9
43401,O=C1C=CCCC1C#N,6.6936,76.19,-0.2627,-0.0703,0.1925,0.125677,29.173,-400.800056,-400.792236,-400.791291,-400.832719,9
43402,O=C1C=CCNC1C#C,3.9829,78.38,-0.2308,-0.0542,0.1765,0.124178,30.65,-400.725491,-400.71741,-400.716466,-400.758238,9
43403,O=C1C=CCNC1C#N,6.7343,73.21,-0.252,-0.0716,0.1805,0.113865,28.642,-416.8313,-416.823561,-416.822617,-416.863885,9
43404,O=C1C=CCOC1C#C,3.3901,74.78,-0.239,-0.0625,0.1765,0.111298,29.836,-420.601535,-420.593547,-420.592603,-420.634317,9
43405,O=C1C=CCOC1C#N,6.7483,69.64,-0.2615,-0.0804,0.1811,0.10097,27.833,-436.70589,-436.69825,-436.697306,-436.738481,9
43406,O=C1C=CNCC1C#C,5.3639,78.97,-0.2227,-0.0329,0.1899,0.125003,30.886,-400.74668,-400.738579,-400.737634,-400.779319,9
43407,O=C1C=CNCC1C#N,7.7846,73.85,-0.2387,-0.0498,0.1889,0.114715,28.841,-416.853771,-416.846024,-416.84508,-416.886226,9
43408,O=C1C=CCCC2CC12,3.9381,82.49,-0.2348,-0.0426,0.1922,0.16183,30.286,-385.911305,-385.903687,-385.902743,-385.943375,9
43409,O=C1C=CCCC2CN12,4.2039,79.27,-0.2403,-0.0291,0.2112,0.15002,29.285,-401.964622,-401.9572,-401.956256,-401.996389,9
43410,O=C1C=CCCC2NC12,3.6311,79.19,-0.2361,-0.0466,0.1895,0.15036,29.475,-401.95321,-401.945696,-401.944751,-401.985292,9
43411,O=C1C=CCCC2OC12,3.6331,75.43,-0.2477,-0.0576,0.19,0.137472,28.752,-421.834924,-421.827477,-421.826533,-421.867007,9
43412,O=C1C=CCCN2CC12,3.8638,79.95,-0.2361,-0.052,0.1841,0.149769,29.483,-401.943498,-401.936012,-401.935068,-401.975435,9
43413,O=C1C=CCOC2CC12,3.6694,75.42,-0.239,-0.049,0.19,0.137379,28.88,-421.824293,-421.81697,-421.816026,-421.85604,9
43414,O=C1C=CNCC2CC12,5.5626,80.19,-0.2143,-0.0229,0.1914,0.150845,29.956,-401.965911,-401.958333,-401.957389,-401.997823,9
43415,O=C1C=CNCC2CN12,5.7256,76.87,-0.2156,-0.0124,0.2032,0.138999,29.006,-418.016543,-418.009187,-418.008242,-418.048131,9
43416,O=C1C=CNCC2NC12,5.4737,77.31,-0.2094,-0.024,0.1854,0.139174,29.334,-418.004681,-417.997109,-417.996165,-418.036681,9
43417,O=C1C=CNCC2OC12,6.3568,73.27,-0.2251,-0.0413,0.1838,0.126315,28.508,-437.882243,-437.874838,-437.873894,-437.914222,9
43418,C1CC=CC(=O)C=CC1,3.9582,85.71,-0.2386,-0.057,0.1816,0.160833,31.27,-385.908988,-385.900752,-385.899808,-385.942438,9
43419,C1CNC=CC(=O)C=C1,5.8029,84.29,-0.2094,-0.0377,0.1716,0.149978,30.928,-401.966896,-401.958837,-401.957893,-401.999674,9
43420,C1C=CC(=O)C=CCO1,4.1747,78.67,-0.2401,-0.0565,0.1836,0.136203,29.774,-421.827292,-421.819225,-421.818281,-421.861502,9
43421,N=C1NC(=N)C(=O)C=C1,3.632,77.92,-0.2512,-0.1113,0.1399,0.103903,27.432,-432.919637,-432.912435,-432.91149,-432.951533,9
43422,N=C1NC(=O)C(=O)C=C1,3.3441,72.54,-0.2632,-0.1153,0.1478,0.091118,26.751,-452.809653,-452.802491,-452.801547,-452.841657,9
43423,N=C1NC(=O)C=CC1=O,1.854,70.6,-0.2764,-0.1169,0.1595,0.090921,26.807,-452.807677,-452.800476,-452.799531,-452.839828,9
43424,N=C1OC(=O)C(=O)C=C1,3.3968,68.23,-0.2781,-0.1259,0.1521,0.077947,25.918,-472.678737,-472.671627,-472.670682,-472.710931,9
43425,N=C1OC(=O)C=CC1=O,2.3663,66.19,-0.2862,-0.1276,0.1585,0.077801,25.932,-472.677028,-472.669879,-472.668934,-472.709409,9
43426,C1=CC(=O)NC(=O)C1=O,2.7945,65.21,-0.2733,-0.1299,0.1434,0.078729,25.893,-472.707137,-472.70007,-472.699126,-472.739151,9
43427,N=C1NC(=N)C(=C1)C#N,5.5018,80.11,-0.2666,-0.1029,0.1638,0.091402,27.786,-411.834187,-411.82668,-411.825735,-411.866372,9
43428,N=C1NC(=O)C(=C1)C#C,0.7678,81.45,-0.261,-0.0922,0.1688,0.089614,28.81,-415.633848,-415.626162,-415.625217,-415.66614,9
43429,N=C1NC(=O)C(=C1)C#N,4.813,74.03,-0.2914,-0.1166,0.1748,0.079331,26.684,-431.734062,-431.726761,-431.725817,-431.766135,9
43430,N=C1NC(=O)C=C1C#C,1.3351,79.7,-0.2645,-0.093,0.1715,0.089604,28.785,-415.63272,-415.625049,-415.624105,-415.664984,9
43431,N=C1NC(=O)C=C1C#N,3.4515,72.76,-0.2895,-0.1171,0.1725,0.079266,26.72,-431.732838,-431.725536,-431.724592,-431.764892,9
43432,N=C1OC(=O)C(=C1)C#C,2.4085,77.39,-0.2745,-0.1056,0.1689,0.077191,27.341,-435.510995,-435.503625,-435.502681,-435.543047,9
43433,N=C1OC(=O)C(=C1)C#N,3.4468,70.01,-0.3125,-0.131,0.1815,0.066807,25.291,-451.609115,-451.6021,-451.601155,-451.640984,9
43434,N=C1OC(=O)C=C1C#C,2.866,75.67,-0.2802,-0.1068,0.1735,0.077221,27.298,-435.510308,-435.502956,-435.502012,-435.542339,9
43435,N=C1OC(=O)C=C1C#N,1.3969,68.71,-0.3109,-0.132,0.1789,0.066755,25.332,-451.608106,-451.601088,-451.600143,-451.639966,9
43436,C#CC1=CC(=O)CC1=O,2.0072,78.96,-0.2546,-0.1061,0.1485,0.087676,28.713,-419.448366,-419.440541,-419.439597,-419.481139,9
43437,C#CC1=CC(=O)NC1=O,1.7527,74.0,-0.2736,-0.1066,0.167,0.07735,27.829,-435.531323,-435.523799,-435.522854,-435.563548,9
43438,N=C1CC(=O)C2(CC2)O1,1.9733,72.01,-0.2584,-0.0401,0.2183,0.123717,29.6,-437.912003,-437.904192,-437.903248,-437.944838,9
43439,N=C1CC2(CC2)C(=O)N1,0.6456,76.25,-0.2566,-0.005,0.2515,0.137883,29.941,-418.061271,-418.053497,-418.052552,-418.09404,9
43440,N=C1CC2(CC2)C(=O)O1,2.8895,71.26,-0.2758,-0.0124,0.2634,0.125091,28.849,-437.936019,-437.928391,-437.927446,-437.968934,9
43441,N=C1CC2(CN2)C(=O)N1,1.9863,72.76,-0.2527,-0.0125,0.2402,0.126445,29.102,-434.095091,-434.087439,-434.086495,-434.127851,9
43442,N=C1CC2(CN2)C(=O)O1,3.5103,67.79,-0.2698,-0.0213,0.2485,0.113626,28.036,-453.969106,-453.961616,-453.960671,-454.001842,9
43443,N=C1CC2(CO2)C(=O)N1,1.9063,69.14,-0.2631,-0.0227,0.2404,0.113596,28.393,-453.976858,-453.969317,-453.968372,-454.00949,9
43444,N=C1CC2(CO2)C(=O)O1,2.6073,64.17,-0.2834,-0.034,0.2493,0.100767,27.335,-473.850028,-473.842648,-473.841704,-473.882605,9
43445,N=C1NC(=N)C2(CC2)O1,2.6231,74.54,-0.2474,0.0019,0.2493,0.125557,29.822,-434.085628,-434.077935,-434.076991,-434.117895,9
43446,N=C1NC(=O)C2(CC2)N1,1.0393,73.62,-0.2281,-0.0027,0.2254,0.126051,30.137,-434.113651,-434.105899,-434.104955,-434.145818,9
43447,N=C1NC(=O)C2(CC2)O1,0.9362,69.75,-0.2555,-0.0126,0.2429,0.113605,28.617,-453.98906,-453.9816,-453.980656,-454.021115,9
43448,N=C1NC(=O)CC11CC1,0.9504,75.66,-0.2552,-0.0052,0.25,0.137837,29.96,-418.060652,-418.052923,-418.051979,-418.093311,9
43449,N=C1NC(=O)CC11CN1,1.7795,72.23,-0.253,-0.0144,0.2386,0.126745,28.97,-434.102443,-434.094919,-434.093975,-434.13475,9
43450,N=C1NC(=O)CC11CO1,1.6084,68.63,-0.2653,-0.0199,0.2455,0.113502,28.437,-453.977351,-453.969834,-453.96889,-454.00995,9
43451,N=C1NC(=O)NC11CC1,1.4506,72.47,-0.2378,0.0041,0.2419,0.12605,30.171,-434.119176,-434.111349,-434.110404,-434.151521,9
43452,N=C1NC(=O)OC11CC1,2.2384,68.74,-0.2638,-0.0073,0.2565,0.113892,28.426,-453.99691,-453.989506,-453.988562,-454.028922,9
43453,N=C1OC(=O)CC11CC1,2.8697,70.84,-0.2754,-0.0123,0.263,0.124995,28.9,-437.935271,-437.927667,-437.926723,-437.968129,9
43454,N=C1OC(=O)CC11CN1,1.9057,67.48,-0.2661,-0.0208,0.2453,0.11391,27.917,-453.97624,-453.968856,-453.967912,-454.008574,9
43455,N=C1OC(=O)CC11CO1,2.4394,63.82,-0.2857,-0.0268,0.2589,0.100632,27.396,-473.850722,-473.843331,-473.842387,-473.883496,9
43456,N=C1OC(=O)NC11CC1,3.6329,68.27,-0.2539,-0.0051,0.2488,0.113294,28.926,-453.995136,-453.987372,-453.986428,-454.028461,9
43457,N=C1OC(=O)OC11CC1,2.995,64.47,-0.2844,-0.0179,0.2665,0.101248,27.116,-473.870672,-473.863499,-473.862555,-473.902579,9
43458,C1CC12CC(=O)CC2=O,2.2042,73.16,-0.2404,-0.0425,0.1979,0.134964,30.477,-421.869028,-421.860957,-421.860013,-421.902562,9
43459,C1CC12C(=O)CC(=O)N2,2.8578,70.96,-0.2469,-0.0364,0.2104,0.124074,30.062,-437.937886,-437.929962,-437.929018,-437.970729,9
43460,C1CC12C(=O)CC(=O)O2,1.9189,66.9,-0.2609,-0.0475,0.2134,0.111591,28.63,-457.813677,-457.806055,-457.80511,-457.846248,9
43461,O=C1CC(=O)C2(CN2)C1,1.4236,69.8,-0.2498,-0.0534,0.1964,0.12376,29.496,-437.909821,-437.901873,-437.900929,-437.943989,9
43462,O=C1CC(=O)C2(CO2)C1,1.3288,65.82,-0.2528,-0.0603,0.1925,0.110628,28.981,-457.783559,-457.775704,-457.77476,-457.816936,9
43463,C1CC12CC(=O)NC2=O,2.1684,70.66,-0.2576,-0.0176,0.2399,0.125707,28.933,-437.964345,-437.956764,-437.95582,-437.996827,9
43464,O=C1CC2(CN2)C(=O)N1,2.6942,67.22,-0.2596,-0.0251,0.2345,0.11424,28.113,-453.997699,-453.990232,-453.989288,-454.030192,9
43465,O=C1CC2(CO2)C(=O)N1,2.0054,63.6,-0.2688,-0.0348,0.234,0.10138,27.411,-473.879165,-473.871802,-473.870858,-473.911572,9
43466,N=C1NC(=N)C2CC1O2,2.1989,73.21,-0.2512,-0.0107,0.2406,0.127594,27.685,-434.066441,-434.059521,-434.058576,-434.097706,9
43467,N=C1NC(=O)C2CC1C2,1.2568,74.98,-0.2559,-0.0119,0.244,0.139997,27.88,-418.053971,-418.04707,-418.046126,-418.085216,9
43468,N=C1NC(=O)C2CC1N2,2.0251,71.38,-0.2462,-0.0151,0.2312,0.128303,27.323,-434.084973,-434.078153,-434.077208,-434.116166,9
43469,N=C1NC(=O)C2CC1O2,1.7258,67.59,-0.2572,-0.0245,0.2327,0.115486,26.646,-453.967696,-453.960937,-453.959993,-453.998896,9
43470,N=C1OC(=O)C2CC1C2,3.2038,70.54,-0.2726,-0.0179,0.2547,0.127047,26.961,-437.926743,-437.919929,-437.918984,-437.958027,9
43471,N=C1OC(=O)C2CC1N2,3.8178,66.87,-0.259,-0.0218,0.2372,0.115333,26.395,-453.957085,-453.950355,-453.94941,-453.988311,9
43472,N=C1OC(=O)C2CC1O2,2.7921,63.15,-0.2724,-0.032,0.2404,0.10253,25.695,-473.839277,-473.832614,-473.83167,-473.870505,9
43473,O=C1CC(=O)C2CC1C2,2.8222,71.99,-0.2414,-0.0266,0.2148,0.137109,28.552,-421.863336,-421.856003,-421.855059,-421.895571,9
43474,O=C1[CH-]C(=O)C2CC1[NH2+]2,8.2953,74.76,-0.1904,-0.0064,0.184,0.127371,27.486,-437.865832,-437.858956,-437.858012,-437.897054,9
43475,O=C1NC(=O)C2CC1C2,2.7943,69.44,-0.258,-0.0248,0.2332,0.127773,26.928,-437.955581,-437.948813,-437.947869,-437.986784,9
43476,O=C1NC(=O)C2CC1N2,3.4133,65.85,-0.2535,-0.0284,0.2251,0.116027,26.394,-453.985698,-453.979002,-453.978058,-454.016864,9
43477,O=C1NC(=O)C2CC1O2,2.4065,62.07,-0.2639,-0.0383,0.2256,0.103208,25.719,-473.867567,-473.860931,-473.859986,-473.898739,9
43478,N=C1NC(=O)C2CCC12,0.8519,74.64,-0.2535,-0.0063,0.2472,0.138974,28.481,-418.057186,-418.049788,-418.048844,-418.089654,9
43479,N=C1NC(=O)C2CCN12,1.1151,71.21,-0.2359,-0.0061,0.2298,0.127546,27.62,-434.101074,-434.093906,-434.092962,-434.132936,9
43480,N=C1NC(=O)C2CNC12,1.3972,71.46,-0.2409,-0.0095,0.2315,0.127778,27.742,-434.09378,-434.086623,-434.085679,-434.125576,9
43481,N=C1NC(=O)C2COC12,0.9905,67.93,-0.2589,-0.0203,0.2386,0.115134,26.747,-453.972578,-453.965512,-453.964568,-454.004488,9
43482,N=C1NC(=O)C2OCC12,2.0509,67.65,-0.2523,-0.0223,0.23,0.115143,26.772,-453.971501,-453.964415,-453.963471,-454.003475,9
43483,N=C1NC(=O)N2CCC12,1.5506,71.13,-0.2497,0.001,0.2508,0.127693,27.545,-434.106471,-434.099297,-434.098353,-434.138354,9
43484,N=C1OC(=O)C2CCC12,2.8262,69.97,-0.2739,-0.0145,0.2594,0.126165,27.446,-437.931538,-437.924287,-437.923343,-437.964002,9
43485,N=C1OC(=O)C2CNC12,3.4901,66.78,-0.2536,-0.0173,0.2363,0.114978,26.678,-453.967595,-453.960599,-453.959655,-453.999337,9
43486,N=C1OC(=O)C2COC12,2.2377,63.24,-0.2768,-0.0278,0.2489,0.102318,25.709,-473.845419,-473.838496,-473.837552,-473.877317,9
43487,N=C1OC(=O)C2NCC12,3.5302,66.44,-0.2502,-0.0191,0.2311,0.114975,26.712,-453.966442,-453.959408,-453.958464,-453.998302,9
43488,N=C1OC(=O)C2OCC12,2.75,62.96,-0.2711,-0.0334,0.2376,0.102273,25.765,-473.844234,-473.837269,-473.836324,-473.876265,9
43489,N=C1OC(=O)N2CCC12,3.226,66.75,-0.2692,-0.0083,0.2609,0.115053,26.331,-453.98104,-453.974074,-453.97313,-454.012829,9
43490,O=C1CC(=O)C2CCC12,2.6248,72.01,-0.2379,-0.0437,0.1942,0.136123,29.104,-421.862814,-421.855077,-421.854133,-421.896078,9
43491,O=C1CC(=O)C2OCC12,1.9677,65.21,-0.2454,-0.058,0.1874,0.112418,27.336,-457.778292,-457.770945,-457.77,-457.810687,9
43492,O=C1CC(=O)N2CCC12,2.5835,69.45,-0.2418,-0.0437,0.1981,0.12542,27.78,-437.922339,-437.914992,-437.914048,-437.954564,9
43493,O=C1NC(=O)C2CCC12,2.1953,69.17,-0.2547,-0.0187,0.236,0.126798,27.479,-437.959587,-437.952318,-437.951373,-437.992133,9
43494,O=C1NC(=O)C2OCC12,1.9995,62.37,-0.2579,-0.035,0.223,0.10295,25.775,-473.872931,-473.866001,-473.865057,-473.904797,9
43495,O=C1NC(=O)N2CCC12,2.3358,65.84,-0.2544,-0.0141,0.2403,0.1156,26.46,-454.008529,-454.001544,-454.0006,-454.040275,9
43496,N=C1CC(=N)NC(=O)N1,1.2002,71.71,-0.2678,-0.0272,0.2406,0.115745,28.781,-450.202179,-450.194558,-450.193614,-450.23479,9
43497,N=C1CC(=N)OC(=O)N1,1.5801,67.4,-0.2809,-0.0351,0.2459,0.10276,27.715,-470.072738,-470.065276,-470.064332,-470.105286,9
43498,N=C1CC(=O)CC(=O)N1,2.0801,69.75,-0.2583,-0.0385,0.2197,0.113594,28.827,-454.018536,-454.01076,-454.009816,-454.051607,9
43499,N=C1CC(=O)NC(=O)N1,1.7943,66.45,-0.2701,-0.0382,0.2319,0.103426,27.826,-470.10496,-470.097451,-470.096507,-470.137675,9
43500,N=C1CC(=O)NC(=O)O1,0.7653,62.24,-0.2846,-0.0466,0.238,0.090467,26.759,-489.974766,-489.967444,-489.9665,-490.007264,9
43501,C1C(=O)CC(=O)NC1=O,1.9989,64.57,-0.2616,-0.0451,0.2164,0.101323,27.894,-473.921021,-473.913398,-473.912454,-473.953942,9
43502,N=C1NC(=CC1=O)C#C,4.8016,81.69,-0.2366,-0.0981,0.1385,0.089061,29.181,-415.616183,-415.608277,-415.607333,-415.648859,9
43503,N=C1NC(=CC1=O)C#N,0.7318,73.96,-0.2605,-0.1221,0.1384,0.078516,27.272,-431.713547,-431.705969,-431.705025,-431.746023,9
43504,C#CC1=CC(=O)C(=O)C1,5.4862,79.77,-0.2377,-0.1077,0.13,0.087766,28.678,-419.43685,-419.429032,-419.428088,-419.469587,9
43505,C1C(=CC(=O)C1=O)C#N,1.2017,71.38,-0.2589,-0.1319,0.1269,0.077291,26.733,-435.53535,-435.527856,-435.526911,-435.567934,9
43506,C#CC1=CC(=O)C(=O)N1,6.3287,75.97,-0.2457,-0.1094,0.1363,0.076561,28.4,-435.505144,-435.497397,-435.496452,-435.537649,9
43507,N=C1CC(=O)C(N1)C#N,3.2272,68.86,-0.2633,-0.0615,0.2018,0.101137,29.078,-432.905034,-432.896952,-432.896008,-432.938796,9
43508,N=C1CC(=O)C(O1)C#C,1.351,69.88,-0.2632,-0.0512,0.212,0.099063,29.656,-436.677983,-436.669825,-436.668881,-436.711791,9
43509,N=C1CC(C#C)C(=O)N1,0.8308,74.59,-0.2596,-0.0141,0.2454,0.113052,30.207,-416.82997,-416.821877,-416.820932,-416.863225,9
43510,N=C1CC(C#C)C(=O)O1,2.1728,69.67,-0.2777,-0.0224,0.2553,0.100269,29.114,-436.703683,-436.695779,-436.694834,-436.736724,9
43511,N=C1CC(C#N)C(=O)N1,4.294,69.49,-0.2813,-0.0315,0.2497,0.102769,28.133,-432.935017,-432.927295,-432.926351,-432.968085,9
43512,N=C1NC(=N)C(O1)C#C,0.5897,72.52,-0.2527,-0.003,0.2497,0.101189,29.688,-432.858103,-432.850127,-432.849183,-432.891137,9
43513,N=C1NC(=O)C(O1)C#C,1.3147,67.61,-0.2702,-0.0183,0.2519,0.089171,28.515,-452.76103,-452.753293,-452.752349,-452.79379,9
43514,N=C1NC(=O)CC1C#C,0.493,74.01,-0.2591,-0.0132,0.246,0.112988,30.225,-416.829342,-416.82124,-416.820296,-416.86275,9
43515,N=C1NC(=O)CC1C#N,3.5598,69.04,-0.2789,-0.0294,0.2495,0.102722,28.149,-432.934973,-432.927242,-432.926298,-432.968207,9
43516,N=C1NC(=O)NC1C#C,0.9906,70.11,-0.2619,-0.0036,0.2584,0.101774,29.899,-432.887902,-432.879882,-432.878938,-432.92085,9
43517,N=C1NC(=O)OC1C#C,2.4484,66.65,-0.2791,-0.0143,0.2648,0.089242,28.473,-452.762918,-452.755157,-452.754213,-452.795788,9
43518,N=C1NC(C#C)C(=O)N1,0.7594,70.89,-0.2467,-0.0112,0.2355,0.101686,29.961,-432.882466,-432.874466,-432.873521,-432.915325,9
43519,N=C1NC(=[NH2+])N[C-]1C#N,11.8653,80.5,-0.16,-0.0103,0.1497,0.102266,31.55,-429.057315,-429.048798,-429.047854,-429.090348,9
43520,N=C1OC(=O)CC1C#C,2.1578,68.91,-0.2798,-0.0202,0.2596,0.100342,29.038,-436.702956,-436.695063,-436.694119,-436.736183,9
43521,N=C1OC(=O)CC1C#N,2.378,64.29,-0.3005,-0.0382,0.2623,0.089851,27.115,-452.807428,-452.799861,-452.798917,-452.840454,9
43522,N=C1OC(=O)NC1C#C,2.9048,65.74,-0.2838,-0.0135,0.2703,0.089255,28.524,-452.763164,-452.755389,-452.754444,-452.796021,9
43523,N=C1OC(=O)OC1C#C,2.6164,62.3,-0.2962,-0.0255,0.2706,0.076656,27.111,-472.636146,-472.62863,-472.627686,-472.668897,9
43524,O=C1CC(=O)C(N1)C#C,2.0881,68.67,-0.2532,-0.0474,0.2058,0.099548,29.977,-436.706106,-436.697872,-436.696928,-436.739984,9
43525,O=C1CC(C#C)C(=O)C1,1.3778,71.15,-0.2475,-0.0508,0.1967,0.110152,30.774,-420.636905,-420.62852,-420.627576,-420.670836,9
43526,O=C1CC(C#C)C(=O)N1,1.4538,68.94,-0.2629,-0.0269,0.236,0.100864,29.188,-436.732449,-436.724516,-436.723571,-436.765692,9
43527,N=C1NC(C#C)C11CN1,2.0142,78.25,-0.2427,0.0179,0.2606,0.123943,31.742,-396.852796,-396.8444,-396.843456,-396.885778,9
43528,N=C1NC(C#C)C11CO1,3.1614,74.59,-0.2469,0.0086,0.2556,0.110965,31.103,-416.729541,-416.721225,-416.720281,-416.762508,9
43529,N=C1NC(C#N)C11CN1,3.225,72.97,-0.2616,0.0011,0.2627,0.113583,29.706,-412.958208,-412.950172,-412.949228,-412.991004,9
43530,N=C1NC(C#N)C11CO1,2.4263,69.39,-0.267,-0.0088,0.2582,0.100585,29.078,-432.834332,-432.826373,-432.825429,-432.867111,9
43531,N=C1OC(C#C)C11CC1,2.5407,77.43,-0.2632,0.0064,0.2697,0.123011,31.177,-400.695022,-400.686766,-400.685822,-400.727986,9
43532,N=C1OC(C#C)C11CN1,1.4101,74.09,-0.2608,0.0029,0.2637,0.111814,30.238,-416.735411,-416.727318,-416.726374,-416.76826,9
43533,N=C1OC(C#C)C11CO1,2.7546,70.46,-0.2717,-0.0058,0.2659,0.098883,29.536,-436.611927,-436.603942,-436.602998,-436.644721,9
43534,N=C1OC(C#N)C11CC1,2.9995,72.13,-0.2832,-0.015,0.2682,0.112575,29.197,-416.798345,-416.790435,-416.78949,-416.831133,9
43535,N=C1OC(C#N)C11CN1,2.5455,68.86,-0.2805,-0.0185,0.262,0.101341,28.26,-432.838154,-432.830412,-432.829468,-432.870808,9
43536,N=C1OC(C#N)C11CO1,1.1287,65.3,-0.2975,-0.0263,0.2712,0.088394,27.571,-452.713996,-452.706357,-452.705413,-452.746601,9
43537,O=C1CC(C#C)C11CC1,2.3867,80.1,-0.242,-0.0237,0.2183,0.133784,32.417,-384.653448,-384.644837,-384.643893,-384.687004,9
43538,O=C1CC(C#C)C11CN1,1.3843,76.81,-0.2475,-0.0371,0.2104,0.12261,31.441,-400.693155,-400.684729,-400.683784,-400.726478,9
43539,O=C1CC(C#C)C11CO1,2.8156,72.71,-0.2475,-0.0464,0.2011,0.109697,30.78,-420.569544,-420.561222,-420.560278,-420.602802,9
43540,O=C1CC(C#N)C11CC1,2.6067,74.9,-0.2594,-0.0393,0.22,0.123592,30.265,-400.760586,-400.752361,-400.751417,-400.793926,9
43541,O=C1CC(C#N)C11CN1,2.1401,71.71,-0.2674,-0.0531,0.2143,0.112378,29.303,-416.799867,-416.791824,-416.79088,-416.832986,9
43542,O=C1CC(C#N)C11CO1,1.0391,67.7,-0.2685,-0.0631,0.2054,0.099444,28.657,-436.675529,-436.667585,-436.666641,-436.70859,9
43543,O=C1NC(C#C)C11CC1,3.29,76.43,-0.2512,0.0163,0.2675,0.123002,31.745,-400.718124,-400.709606,-400.708662,-400.751456,9
43544,O=C1NC(C#C)C11CN1,2.3637,73.03,-0.252,0.0092,0.2612,0.111785,30.826,-416.75843,-416.750047,-416.749103,-416.791744,9
43545,O=C1NC(C#C)C11CO1,3.8372,69.23,-0.2527,-0.0011,0.2517,0.09896,30.088,-436.63539,-436.627165,-436.62622,-436.668501,9
43546,O=C1OC(C#C)C11CC1,4.2381,72.18,-0.2732,0.0007,0.2739,0.111128,30.058,-420.599438,-420.591351,-420.590407,-420.632314,9
43547,O=C1OC(C#C)C11CN1,3.0497,68.92,-0.2719,-0.0121,0.2597,0.099868,29.132,-436.638447,-436.630522,-436.629578,-436.671203,9
43548,O=C1OC(C#C)C11CO1,4.0275,65.13,-0.2747,-0.0238,0.2509,0.086949,28.45,-456.514552,-456.506729,-456.505785,-456.547258,9
43549,O=C1OC(C#N)C11CC1,4.148,67.03,-0.2958,-0.0207,0.2752,0.1007,28.076,-436.701942,-436.694203,-436.693259,-436.734633,9
43550,O=C1OC(C#N)C11CN1,3.1099,63.85,-0.2948,-0.0323,0.2625,0.089398,27.164,-452.740324,-452.732748,-452.731803,-452.772887,9
43551,O=C1OC(C#N)C11CO1,2.3061,60.15,-0.3014,-0.0444,0.257,0.076465,26.495,-472.61568,-472.608202,-472.607258,-472.648193,9
43552,N=C1NC(C#C)C1C#N,5.7545,74.65,-0.2593,0.0021,0.2614,0.100046,30.782,-395.690152,-395.681659,-395.680715,-395.723715,9
43553,N=C1NC(C#N)C1C#C,3.2759,74.47,-0.2613,-0.0017,0.2596,0.099947,30.855,-395.689233,-395.680725,-395.67978,-395.722785,9
43554,N=C1NC(C#N)C1C#N,6.6902,69.56,-0.2793,-0.0193,0.26,0.089581,28.844,-411.791658,-411.783498,-411.782553,-411.825056,9
43555,N=C1OC(C#C)C1C#C,2.3244,74.87,-0.2693,0.0022,0.2715,0.098321,31.243,-399.466776,-399.458285,-399.457341,-399.500251,9
43556,N=C1OC(C#C)C1C#N,3.9713,70.11,-0.2918,-0.014,0.2777,0.088002,29.156,-415.570912,-415.56279,-415.561846,-415.604191,9
43557,N=C1OC(C#N)C1C#C,2.6622,69.8,-0.2851,-0.0194,0.2657,0.087869,29.25,-415.568827,-415.560678,-415.559734,-415.602133,9
43558,N=C1OC(C#N)C1C#N,5.1978,65.09,-0.3164,-0.0371,0.2793,0.077431,27.285,-431.669526,-431.661721,-431.660777,-431.702647,9
43559,O=C1CC(C#C)C1C#C,2.4177,77.58,-0.2452,-0.033,0.2122,0.108943,32.607,-383.423155,-383.414312,-383.413368,-383.457271,9
43560,O=C1CC(C#C)C1C#N,4.9505,72.51,-0.272,-0.0526,0.2194,0.098702,30.459,-399.528275,-399.51981,-399.518865,-399.562238,9
43561,O=C1CC(C#N)C1C#C,3.3581,72.64,-0.2608,-0.05,0.2107,0.098654,30.484,-399.528994,-399.520499,-399.519554,-399.563153,9
43562,O=C1CC(C#N)C1C#N,6.2085,67.69,-0.2907,-0.0704,0.2203,0.088264,28.472,-415.630939,-415.622775,-415.621831,-415.665213,9
43563,O=C1NC(C#C)C1C#C,3.387,74.36,-0.2498,0.0114,0.2612,0.098326,31.841,-399.492133,-399.483411,-399.482467,-399.52596,9
43564,O=C1OC(C#C)C1C#C,3.7523,69.83,-0.2694,-0.006,0.2634,0.086363,30.175,-419.371077,-419.362755,-419.361811,-419.404436,9
43565,O=C1OC(C#C)C1C#N,4.2113,65.15,-0.2983,-0.0269,0.2714,0.076038,28.093,-435.4739,-435.465949,-435.465005,-435.50706,9
43566,O=C1OC(C#N)C1C#C,3.5186,64.9,-0.2876,-0.0259,0.2617,0.075916,28.18,-435.472099,-435.464119,-435.463175,-435.505287,9
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43601,N=C1CC(N1)(C#C)C#N,3.5731,75.3,-0.2639,-0.0173,0.2466,0.099556,31.277,-395.68835,-395.679917,-395.678973,-395.721539,9
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43606,C#CC1(CC(=O)C1)C#C,2.0082,78.03,-0.2507,-0.0328,0.2179,0.108166,33.305,-383.421864,-383.412922,-383.411978,-383.457009,9
43607,C#CC1(CC(=O)C1)C#N,2.5888,72.86,-0.2697,-0.0485,0.2213,0.097973,31.156,-399.527101,-399.518568,-399.517624,-399.561133,9
43608,C1C(=O)CC1(C#N)C#N,2.0156,67.85,-0.2884,-0.0655,0.2229,0.08752,29.171,-415.62894,-415.620735,-415.619791,-415.662936,9
43609,C#CC1(CC(=O)N1)C#C,3.2247,75.35,-0.2567,0.0,0.2567,0.097651,32.49,-399.490418,-399.481667,-399.480723,-399.524168,9
43610,C#CC1(CC(=O)O1)C#C,3.9516,71.48,-0.2787,-0.0232,0.2556,0.08571,30.803,-419.370934,-419.362624,-419.36168,-419.403996,9
43611,O=C1CC(O1)(C#C)C#N,4.138,66.29,-0.301,-0.0445,0.2565,0.075248,28.807,-435.471925,-435.463949,-435.463004,-435.504825,9
43612,C1C(=O)OC1(C#N)C#N,2.8557,61.18,-0.3263,-0.0681,0.2581,0.064639,26.95,-451.569056,-451.561389,-451.560445,-451.601787,9
43613,N=C1CC(O1)C#CC#C,2.3676,88.04,-0.2586,-0.0412,0.2174,0.099439,30.454,-399.488439,-399.480088,-399.479143,-399.522187,9
43614,N=C1CC(O1)C#CC#N,3.4735,80.23,-0.289,-0.0682,0.2208,0.08917,28.244,-415.586033,-415.578053,-415.577109,-415.619649,9
43615,C#CC#CC1CC(=O)C1,1.7898,90.3,-0.2433,-0.0307,0.2126,0.109828,31.938,-383.444276,-383.435529,-383.434585,-383.478595,9
43616,C1C(CC1=O)C#CC#N,3.303,82.86,-0.2665,-0.0479,0.2186,0.099698,29.618,-399.544004,-399.535656,-399.534712,-399.578193,9
43617,O=C1CC(N1)C#CC#C,3.1769,86.51,-0.2503,-0.0326,0.2177,0.099448,31.023,-399.512491,-399.503912,-399.502968,-399.546637,9
43618,O=C1CC(N1)C#CC#N,3.483,79.13,-0.2732,-0.06,0.2132,0.089159,28.819,-415.610956,-415.602734,-415.601789,-415.645017,9
43619,O=C1CC(O1)C#CC#C,3.8992,82.41,-0.2627,-0.0454,0.2173,0.087467,29.397,-419.392668,-419.384502,-419.383558,-419.42627,9
43620,O=C1CC(O1)C#CC#N,4.0194,74.71,-0.2976,-0.0729,0.2248,0.077185,27.209,-435.489605,-435.481805,-435.480861,-435.523072,9
43621,N=C1CC(O1)C1CCC1,3.0075,81.56,-0.2572,0.0316,0.2888,0.171943,31.647,-403.142111,-403.133724,-403.13278,-403.175994,9
43622,N=C1CC(O1)C1CCO1,3.5189,73.03,-0.2532,0.0315,0.2847,0.148309,29.718,-439.065474,-439.057412,-439.056468,-439.09905,9
43623,N=C1CC(O1)C1COC1,1.3138,73.68,-0.2563,0.0234,0.2797,0.14815,29.79,-439.058721,-439.050491,-439.049547,-439.092913,9
43624,C1CC(C1)C2CC(=O)C2,2.9582,83.73,-0.239,-0.0163,0.2227,0.18216,33.047,-387.091142,-387.082401,-387.081457,-387.125599,9
43625,O=C1CC(C1)C1CCO1,4.0221,75.86,-0.2383,-0.0127,0.2255,0.158676,31.118,-423.015348,-423.006951,-423.006006,-423.049282,9
43626,C1C(CC1=O)C2COC2,1.1317,75.89,-0.2469,-0.0241,0.2228,0.158316,31.22,-423.008232,-422.999555,-422.998611,-423.043612,9
43627,O=C1CC(N1)C1CCC1,3.9627,80.59,-0.2456,0.0396,0.2853,0.171826,32.235,-403.16385,-403.155258,-403.154314,-403.198009,9
43628,O=C1CC(N1)C1CCO1,4.8582,72.38,-0.2463,0.0382,0.2845,0.148157,30.339,-439.085851,-439.077546,-439.076602,-439.119832,9
43629,O=C1CC(N1)C1COC1,2.0066,72.76,-0.2534,0.0305,0.2839,0.148055,30.358,-439.080433,-439.071979,-439.071035,-439.115067,9
43630,O=C1CC(O1)C1CCC1,4.2889,76.32,-0.2719,0.0139,0.2858,0.159935,30.635,-423.047166,-423.038956,-423.038012,-423.080894,9
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43632,O=C1CC(O1)C1COC1,2.9347,68.53,-0.2606,0.0053,0.2659,0.136137,28.776,-458.96344,-458.955387,-458.954443,-458.997487,9
43633,C1CC(C1)N2CC(=O)C2,2.6423,80.99,-0.2286,-0.0229,0.2057,0.170404,31.996,-403.1252,-403.116685,-403.115741,-403.159098,9
43634,C1C(CO1)N2CC(=O)C2,1.3673,73.32,-0.2402,-0.0313,0.2089,0.146528,30.187,-439.040857,-439.032441,-439.031497,-439.075316,9
43635,N=C1OC(C=C1)C1CC1,4.0628,79.74,-0.2453,-0.0321,0.2132,0.149146,29.9,-401.955574,-401.947834,-401.94689,-401.988257,9
43636,N=C1OC(C=C1)C1CN1,4.2423,76.01,-0.2469,-0.0407,0.2062,0.138119,28.837,-417.99571100000003,-417.988146,-417.987202,-418.02826,9
43637,N=C1OC(C=C1)C1CO1,2.4544,74.18,-0.2505,-0.039,0.2115,0.124928,28.337,-437.876231,-437.868622,-437.867678,-437.909102,9
43638,O=C1CC(C=C1)C1CC1,3.6894,82.94,-0.2346,-0.0424,0.1922,0.160041,31.066,-385.914326,-385.906162,-385.905218,-385.947899,9
43639,O=C1CC(C=C1)C1CO1,2.4222,75.7,-0.2421,-0.0494,0.1927,0.136149,29.285,-421.836393,-421.828486,-421.827542,-421.869846,9
43640,O=C1CC(C=C1)N1CC1,4.0261,79.9,-0.2379,-0.0457,0.1922,0.148136,30.082,-401.947608,-401.939656,-401.938712,-401.980799,9
43641,O=C1NC(C=C1)C1CC1,4.4421,79.22,-0.2405,-0.0258,0.2147,0.148943,30.696,-401.982892,-401.974801,-401.973857,-402.016206,9
43642,O=C1NC(C=C1)C1CN1,3.487,75.66,-0.2457,-0.0331,0.2126,0.137753,29.701,-418.021233,-418.013296,-418.012352,-418.054467,9
43643,O=C1OC(C=C1)C1CC1,4.5978,73.94,-0.2697,-0.0435,0.2261,0.136989,28.913,-421.861166,-421.853585,-421.852641,-421.893741,9
43644,N=C1OC(CC#C)C=C1,3.1636,79.54,-0.2483,-0.0358,0.2124,0.123889,30.635,-400.737785,-400.729609,-400.728665,-400.77107,9
43645,N=C1OC(CC#N)C=C1,4.6816,74.46,-0.264,-0.0494,0.2145,0.113616,28.552,-416.844473,-416.836672,-416.835727,-416.87758,9
43646,O=C1CC(CC#C)C=C1,3.0753,81.32,-0.2402,-0.0474,0.1928,0.135184,31.552,-384.694342,-384.685869,-384.684925,-384.728203,9
43647,O=C1CC(CC#N)C=C1,1.2821,76.05,-0.2526,-0.0603,0.1923,0.124921,29.474,-400.801487,-400.793375,-400.792431,-400.835218,9
43648,O=C1NC(CC#C)C=C1,4.071,77.38,-0.2455,-0.0328,0.2127,0.124074,31.132,-400.762426,-400.754057,-400.753113,-400.796024,9
43649,O=C1NC(CC#N)C=C1,4.8153,72.33,-0.2586,-0.0471,0.2114,0.113754,29.085,-416.868692,-416.860703,-416.859758,-416.902031,9
43650,O=C1OC(CC#C)C=C1,4.257,73.64,-0.2729,-0.049,0.224,0.111938,29.523,-420.641433,-420.633454,-420.63251,-420.674515,9
43651,N=C1NC(CC1=O)C#C,3.8498,73.58,-0.2443,-0.0644,0.18,0.112739,30.435,-416.802686,-416.794537,-416.793592,-416.835989,9
43652,N=C1NC(CC1=O)C#N,3.7081,68.62,-0.2629,-0.0799,0.183,0.102245,28.523,-432.906756,-432.898926,-432.897982,-432.93989,9
43653,N=C1OC(CC1=O)C#C,4.3177,70.02,-0.2614,-0.073,0.1884,0.099734,29.357,-436.672222,-436.664235,-436.66329,-436.705578,9
43654,N=C1OC(CC1=O)C#N,3.8827,65.13,-0.2791,-0.0901,0.189,0.089192,27.443,-452.774391,-452.766708,-452.765764,-452.807744,9
43655,N=C1OC(OC1=N)C#C,4.1806,68.72,-0.2825,-0.047,0.2355,0.088472,28.284,-452.71836,-452.710615,-452.70967,-452.751448,9
43656,N=C1OC(OC1=O)C#C,4.7521,63.63,-0.2922,-0.064,0.2281,0.076404,27.314,-472.617674,-472.6101,-472.609156,-472.650513,9
43657,C#CC1CC(=O)C(=O)C1,3.9969,72.16,-0.2394,-0.0949,0.1445,0.110711,30.619,-420.627796,-420.619526,-420.618582,-420.66106,9
43658,C1C(CC(=O)C1=O)C#N,0.9982,66.94,-0.2556,-0.1105,0.1451,0.100428,28.558,-436.73305,-436.725136,-436.724192,-436.766147,9
43659,O=C1CC(NC1=O)C#C,5.5254,69.55,-0.2415,-0.0686,0.1728,0.10015,29.777,-436.698271,-436.690123,-436.689179,-436.731762,9
43660,O=C1CC(OC1=O)C#C,5.0049,64.59,-0.2606,-0.0885,0.1721,0.08754,28.466,-456.569695,-456.561813,-456.560868,-456.603144,9
43661,O=C1CC(OC1=O)C#N,4.4052,59.8,-0.2796,-0.1068,0.1728,0.076976,26.569,-472.670769,-472.663173,-472.662229,-472.704451,9
43662,C#CC1OC(=O)C(=O)O1,4.6809,58.4,-0.2917,-0.0814,0.2103,0.06429,26.383,-492.51476,-492.507342,-492.506398,-492.54742,9
43663,N=C1CC(CC2CC2)O1,2.8356,81.68,-0.258,0.0308,0.2888,0.171236,32.605,-403.140041,-403.131337,-403.130393,-403.174437,9
43664,N=C1CC(CC2CO2)O1,2.4091,74.19,-0.2653,0.0242,0.2895,0.147243,30.876,-439.061108,-439.052638,-439.051694,-439.095457,9
43665,N=C1CC(CN2CC2)O1,3.4455,78.52,-0.2472,0.031,0.2782,0.15951,31.519,-419.172118,-419.163588,-419.162644,-419.20636,9
43666,C1CC1OC2CC(=O)C2,2.9569,77.03,-0.2401,-0.0208,0.2193,0.157119,32.654,-423.006236,-422.997486,-422.996542,-423.040731,9
43667,C1CC1CC2CC(=O)C2,2.9449,83.81,-0.239,-0.0159,0.2231,0.181413,34.034,-387.088425,-387.079326,-387.078382,-387.123514,9
43668,O=C1CC(CC2CC2)N1,3.9288,80.79,-0.2458,0.0378,0.2836,0.171091,33.197,-403.161213,-403.152287,-403.151342,-403.195974,9
43669,O=C1CC(CC2CC2)O1,4.0843,76.51,-0.2725,0.0131,0.2856,0.159239,31.586,-423.045043,-423.03652,-423.035576,-423.079271,9
43670,O=C1CC(CC2CO2)C1,4.1072,76.42,-0.2388,-0.0162,0.2226,0.157522,32.259,-423.011184,-423.002367,-423.001423,-423.046113,9
43671,O=C1CC(CC2CO2)N1,5.1037,73.17,-0.2445,0.0381,0.2826,0.147489,31.211,-439.08463,-439.076143,-439.075198,-439.118724,9
43672,O=C1CC(CC2CO2)O1,3.6923,69.09,-0.2751,0.0059,0.281,0.135239,29.857,-458.965866,-458.957576,-458.956632,-459.000054,9
43673,C1CN1CC2CC(=O)C2,3.6436,81.02,-0.238,-0.0162,0.2218,0.169686,32.924,-403.122449,-403.11353,-403.112586,-403.157618,9
43674,O=C1CC(CN2CC2)N1,4.7025,77.92,-0.2439,0.0391,0.283,0.159547,31.98,-419.195482,-419.186818,-419.185874,-419.229901,9
43675,O=C1CC(CN2CC2)O1,4.4678,73.27,-0.2516,0.0129,0.2645,0.147503,30.506,-439.077237,-439.068883,-439.067939,-439.111332,9
43676,C1CC1CN2CC(=O)C2,2.7269,80.88,-0.2292,-0.0219,0.2073,0.16989,32.862,-403.120543,-403.111733,-403.110789,-403.154805,9
43677,O=C1CN(CC2CN2)C1,3.0041,77.76,-0.2354,-0.0262,0.2092,0.158709,31.813,-419.159362,-419.150664,-419.14972,-419.193903,9
43678,O=C1CN(CC2CO2)C1,0.8867,73.37,-0.2392,-0.0289,0.2103,0.145889,31.14,-439.041536,-439.032934,-439.031989,-439.075868,9
43679,N=C1OC(CC=C1)C#C,3.3089,78.62,-0.2499,-0.0342,0.2157,0.124642,30.256,-400.731456,-400.723545,-400.722601,-400.764042,9
43680,N=C1OC(CC=C1)C#N,4.2617,73.85,-0.2675,-0.05,0.2175,0.114183,28.306,-416.836181,-416.8286,-416.827656,-416.86861,9
43681,O=C1CC(CC=C1)C#C,3.5926,79.8,-0.2387,-0.0509,0.1879,0.135934,31.159,-384.693389,-384.685246,-384.684302,-384.726246,9
43682,O=C1CC(CC=C1)C#N,5.2756,74.93,-0.2538,-0.0654,0.1884,0.12568,29.093,-400.800265,-400.792482,-400.791538,-400.832943,9
43683,O=C1CC(NC=C1)C#C,4.9561,79.81,-0.2224,-0.0329,0.1895,0.124784,30.916,-400.747804,-400.739715,-400.738771,-400.780487,9
43684,O=C1CC(NC=C1)C#N,4.0788,74.45,-0.2407,-0.0498,0.1909,0.114442,28.881,-416.852147,-416.844416,-416.843471,-416.884654,9
43685,O=C1NC(CC=C1)C#C,3.9249,76.35,-0.245,-0.0375,0.2075,0.125235,30.446,-400.757004,-400.749038,-400.748094,-400.789653,9
43686,O=C1OC(CC=C1)C#C,4.7502,72.59,-0.2655,-0.0499,0.2156,0.112338,29.373,-420.630315,-420.622519,-420.621575,-420.66286,9
43687,O=C1OC(CC=C1)C#N,5.3033,67.84,-0.2847,-0.0668,0.218,0.101866,27.436,-436.734323,-436.726859,-436.725915,-436.7667,9
43688,N=C1CC(CCC#C)O1,2.3224,80.34,-0.263,0.0255,0.2885,0.146279,33.227,-401.919968,-401.910891,-401.909946,-401.95471,9
43689,N=C1CC(CCC#N)O1,3.1833,75.26,-0.2763,0.0154,0.2916,0.136072,31.106,-418.027798,-418.019108,-418.018164,-418.062334,9
43690,C1C(CC1=O)NCC#N,1.9759,74.56,-0.2482,-0.0333,0.2148,0.134719,31.99,-418.010107,-418.001132,-418.000188,-418.045154,9
43691,C#CCOC1CC(=O)C1,2.6692,76.35,-0.2461,-0.0247,0.2214,0.132124,33.117,-421.781688,-421.77249,-421.771546,-421.816814,9
43692,C1C(CC1=O)OCC#N,3.0122,71.24,-0.2573,-0.0356,0.2216,0.121806,31.074,-437.886594,-437.877754,-437.87681,-437.921607,9
43693,C#CCCC1CC(=O)C1,2.2506,82.69,-0.2441,-0.0209,0.2231,0.15646,34.658,-385.86858,-385.859101,-385.858156,-385.904029,9
43694,O=C1CC(CCC#C)N1,3.3242,79.65,-0.2513,0.0317,0.2829,0.146205,33.787,-401.940804,-401.931521,-401.930577,-401.975794,9
43695,O=C1CC(CCC#C)O1,3.7426,75.15,-0.2689,0.0073,0.2762,0.134266,32.208,-421.824743,-421.815841,-421.814897,-421.859348,9
43696,C1C(CC1=O)CCC#N,2.2597,77.59,-0.2537,-0.0305,0.2232,0.146291,32.531,-401.976637,-401.967541,-401.966597,-402.011898,9
43697,O=C1CC(CCC#N)N1,3.1497,74.62,-0.2615,0.0197,0.2812,0.136005,31.658,-418.048325,-418.039438,-418.038493,-418.083076,9
43698,O=C1CC(CCC#N)O1,4.0057,70.12,-0.2898,-0.0033,0.2865,0.124058,30.091,-437.932215,-437.9237,-437.922756,-437.966611,9
43699,C#CCCN1CC(=O)C1,1.88,79.96,-0.2372,-0.0278,0.2094,0.144881,33.502,-401.900654,-401.89141,-401.890465,-401.935513,9
43700,C1C(=O)CN1CCC#N,1.698,74.92,-0.2514,-0.0375,0.2139,0.134652,31.418,-418.008353,-417.999475,-417.998531,-418.043057,9
43701,N=C1CC2(O1)C1CC2C1,2.911,78.18,-0.2555,0.0299,0.2854,0.149155,28.693,-401.901619,-401.894564,-401.89362,-401.933091,9
43702,N=C1CC2(O1)C1CC2N1,1.6877,74.64,-0.248,0.0222,0.2702,0.137648,28.066,-417.934111,-417.927113,-417.926169,-417.965598,9
43703,N=C1CC2(O1)C1CC2O1,2.9046,70.93,-0.2527,0.0215,0.2743,0.124277,27.695,-437.806857,-437.799882,-437.798938,-437.838346,9
43704,O=C1CC2(C1)C1CC2C1,2.877,80.12,-0.2391,-0.02,0.219,0.159307,30.039,-385.845758,-385.838289,-385.837345,-385.878337,9
43705,O=C1CC2(C1)C1CC2O1,2.4526,72.8,-0.2407,-0.0267,0.2141,0.13454,29.1,-421.756549,-421.749143,-421.748199,-421.789136,9
43706,O=C1CC2(C1)C1CN2C1,3.0655,76.63,-0.2399,-0.0249,0.215,0.147615,29.293,-401.872289,-401.864983,-401.864038,-401.904341,9
43707,O=C1CC2(N1)C1CC2C1,3.8824,77.29,-0.2464,0.0376,0.284,0.149044,29.281,-401.921078,-401.913834,-401.91289,-401.952779,9
43708,O=C1CC2(N1)C1CC2O1,3.2104,70.12,-0.2482,0.03,0.2781,0.124394,28.17,-437.832133,-437.825026,-437.824082,-437.863785,9
43709,O=C1CC2(O1)C1CC2C1,4.2155,72.86,-0.2725,0.0125,0.285,0.137126,27.693,-421.805953,-421.799071,-421.798127,-421.837296,9
43710,O=C1CC2(O1)C1CC2N1,3.3606,69.36,-0.2512,0.0042,0.2554,0.125605,27.065,-437.83814,-437.831315,-437.830371,-437.869495,9
43711,O=C1CC2(O1)C1CC2O1,4.641,65.68,-0.2571,0.0034,0.2605,0.11223,26.694,-457.710496,-457.703694,-457.70275,-457.741856,9
43712,N=C1CC2(O1)C1CCC21,2.9905,78.1,-0.2456,0.0286,0.2743,0.148327,29.696,-401.913228,-401.9057,-401.904756,-401.945317,9
43713,N=C1CC2(O1)C1COC21,2.4471,70.96,-0.2382,0.0222,0.2605,0.124216,28.113,-437.823883,-437.81661,-437.815666,-437.855832,9
43714,O=C1CC2(C1)C1CCC21,3.0166,80.11,-0.2407,-0.0197,0.221,0.158867,30.859,-385.866367,-385.858524,-385.85758,-385.89915,9
43715,O=C1CC2(C1)C1CCN21,2.9293,76.53,-0.2384,-0.025,0.2134,0.147109,30.08,-401.905989,-401.898299,-401.897355,-401.938523,9
43716,O=C1CC2(C1)C1COC21,2.9562,73.18,-0.2425,-0.0243,0.2182,0.134772,29.276,-421.779841,-421.772236,-421.771292,-421.812516,9
43717,O=C1CC2(N1)C1CCC21,4.0128,77.27,-0.2358,0.0371,0.2729,0.148128,30.43,-401.934775,-401.92695,-401.926006,-401.967352,9
43718,O=C1CC2(N1)C1COC21,3.6672,70.24,-0.2303,0.0302,0.2605,0.12401,28.85,-437.846096,-437.838514,-437.83757,-437.878565,9
43719,O=C1CC2(O1)C1CCC21,4.3073,72.74,-0.2674,0.0108,0.2782,0.136303,28.685,-421.817792,-421.810441,-421.809497,-421.849743,9
43720,O=C1CC2(O1)C1COC21,3.3949,65.67,-0.249,0.0036,0.2526,0.112199,27.09,-457.728277,-457.721182,-457.720238,-457.760088,9
43721,N=C1CC2(CC=CC2)O1,2.9708,78.33,-0.2526,0.0148,0.2674,0.148626,29.828,-401.966842,-401.95925,-401.958306,-401.999219,9
43722,C1C=CCC12CC(=O)C2,2.9344,80.18,-0.2384,-0.0186,0.2199,0.159165,30.974,-385.911263,-385.903371,-385.902427,-385.944327,9
43723,C1C(=O)CC12CN=CO2,1.2048,68.96,-0.2468,-0.0338,0.2131,0.123992,28.388,-437.906176,-437.898627,-437.897683,-437.939231,9
43724,O=C1CC2(CC=CC2)N1,3.955,77.41,-0.2449,0.013,0.2578,0.148548,30.406,-401.986253,-401.978453,-401.977509,-402.018966,9
43725,O=C1CC2(CC=CC2)O1,4.2648,73.08,-0.2566,0.0093,0.2658,0.136641,28.796,-421.871568,-421.864156,-421.863212,-421.903797,9
43726,N=C1CC2(CCC=C2)O1,3.3705,80.17,-0.2529,0.0013,0.2542,0.148885,29.818,-401.968189,-401.960491,-401.959546,-402.00103,9
43727,C1CC2(CC(=O)C2)C=C1,2.9586,81.87,-0.2329,-0.0175,0.2154,0.159287,31.095,-385.912762,-385.904797,-385.903853,-385.945855,9
43728,C1C(=O)CC12COC=N2,2.5567,69.84,-0.2418,-0.0264,0.2154,0.12426,28.315,-437.905079,-437.897511,-437.896567,-437.938247,9
43729,C1C=CC2(O1)CC(=O)C2,3.41,75.36,-0.2296,-0.0207,0.2089,0.13473,29.829,-421.836456,-421.828677,-421.827733,-421.869307,9
43730,O=C1CC2(CCC=C2)N1,4.1336,79.0,-0.2388,0.0066,0.2455,0.148836,30.385,-401.988053,-401.980209,-401.979265,-402.020912,9
43731,O=C1CC2(CCC=C2)O1,4.6212,74.8,-0.2585,-0.0055,0.253,0.136799,28.86,-421.873214,-421.865704,-421.864759,-421.905697,9
43732,N=C1CC2(CCCC2)O1,3.1132,80.24,-0.2543,0.0329,0.2872,0.172628,31.4,-403.175343,-403.167241,-403.166297,-403.208722,9
43733,N=C1CC2(CCOC2)O1,2.5821,73.2,-0.2541,0.0253,0.2794,0.148786,29.644,-439.090819,-439.083017,-439.082073,-439.124055,9
43734,C1CCC2(C1)CC(=O)C2,3.0283,82.02,-0.2382,-0.0169,0.2213,0.182974,32.643,-387.119321,-387.110766,-387.109822,-387.154144,9
43735,C1CC2(CC(=O)C2)OC1,3.4611,75.65,-0.233,-0.0183,0.2146,0.1589,31.198,-423.045061,-423.036924,-423.03598,-423.078471,9
43736,C1COCC12CC(=O)C2,2.59,75.26,-0.2451,-0.0238,0.2213,0.159117,30.955,-423.037513,-423.029247,-423.028303,-423.071606,9
43737,C1C(=O)CC12COCO2,2.2001,68.45,-0.2425,-0.0268,0.2158,0.135078,29.454,-458.965898,-458.957997,-458.957052,-458.999311,9
43738,C1CCC2(C1)CC(=O)N2,4.1269,79.15,-0.2435,0.0404,0.2839,0.172483,32.045,-403.193421,-403.185005,-403.18406,-403.227492,9
43739,C1CCC2(C1)CC(=O)O2,4.3295,74.99,-0.2686,0.0158,0.2844,0.160623,30.394,-423.080255,-423.072319,-423.071375,-423.113533,9
43740,O=C1CC2(CCOC2)N1,3.373,72.22,-0.2464,0.0322,0.2786,0.148637,30.269,-439.111205,-439.103091,-439.102147,-439.14502,9
43741,O=C1CC2(CCOC2)O1,3.364,68.02,-0.2623,0.0063,0.2686,0.136646,28.726,-458.995975,-458.988295,-458.987351,-459.028984,9
43742,N=C1OC2(CC#C)CC12,2.6251,76.12,-0.2618,0.018,0.2798,0.122832,31.068,-400.686191,-400.678008,-400.677064,-400.71929,9
43743,N=C1OC2(CC#N)CC12,2.1159,71.25,-0.2767,0.0043,0.281,0.112466,29.032,-416.792063,-416.784227,-416.783282,-416.825057,9
43744,O=C1CC2(CC#C)CC12,2.9894,79.13,-0.2428,-0.0106,0.2322,0.134133,32.0,-384.64796,-384.639502,-384.638558,-384.681549,9
43745,O=C1CC2(CC#C)CN12,3.5448,74.71,-0.2516,-0.0137,0.2379,0.122504,31.129,-400.695533,-400.687215,-400.686271,-400.729028,9
43746,O=C1CC2(CC#C)NC12,3.6236,75.53,-0.2409,-0.02,0.2209,0.122374,31.365,-400.681083,-400.67272,-400.671776,-400.714601,9
43747,O=C1CC2(CC#C)OC12,2.861,71.61,-0.2485,-0.032,0.2165,0.109554,30.679,-420.563527,-420.555235,-420.554291,-420.597026,9
43748,O=C1CC2(CC#N)CC12,2.7003,74.07,-0.2553,-0.0234,0.2319,0.123895,29.904,-400.755045,-400.746968,-400.746024,-400.788433,9
43749,O=C1CC2(CC#N)CN12,0.7852,69.75,-0.2653,-0.0267,0.2386,0.112205,29.061,-416.801833,-416.79389,-416.792946,-416.835135,9
43750,O=C1CC2(CC#N)NC12,3.734,70.57,-0.2544,-0.0328,0.2216,0.112073,29.31,-416.786965,-416.778976,-416.778031,-416.820277,9
43751,O=C1CC2(CC#N)OC12,3.4395,66.66,-0.2622,-0.0452,0.217,0.099237,28.627,-436.669147,-436.661224,-436.66028,-436.702468,9
43752,O=C1NC2(CC#C)CC12,3.5128,75.17,-0.2486,0.0063,0.2549,0.123215,31.143,-400.707389,-400.699171,-400.698227,-400.740624,9
43753,O=C1NC2(CC#N)CC12,3.1137,70.24,-0.2624,-0.0076,0.2549,0.112917,29.066,-416.814196,-416.806348,-416.805404,-416.847269,9
43754,O=C1OC2(CC#C)CC12,4.0458,70.49,-0.2767,-0.0006,0.2761,0.110834,30.018,-420.589792,-420.581775,-420.580831,-420.622802,9
43755,O=C1OC2(CC#N)CC12,1.44,65.71,-0.2925,-0.0146,0.2779,0.100459,27.991,-436.695122,-436.687449,-436.686505,-436.728024,9
43756,N=C1OC2(CC12)C1CC1,2.9802,78.63,-0.2513,0.0208,0.272,0.147842,30.559,-401.908463,-401.900625,-401.899681,-401.941187,9
43757,N=C1OC2(CC12)C1CN1,1.346,74.95,-0.2476,0.0115,0.2591,0.136781,29.5,-417.94756,-417.939887,-417.938943,-417.980196,9
43758,N=C1OC2(CC12)C1CO1,2.4705,71.61,-0.2636,0.0139,0.2775,0.123875,28.792,-437.827668,-437.820064,-437.81912,-437.860252,9
43759,O=C1CC2(CC12)C1CC1,3.589,81.1,-0.2378,-0.005,0.2328,0.159203,31.454,-385.868928,-385.860871,-385.859927,-385.901956,9
43760,O=C1CC2(CC12)C1CO1,3.3244,74.11,-0.2441,-0.012,0.2321,0.135355,29.609,-421.792017,-421.784234,-421.78329,-421.824752,9
43761,O=C1CC2(CC12)N1CC1,3.3676,77.94,-0.2305,-0.005,0.2256,0.147304,30.561,-401.903146,-401.895285,-401.894341,-401.935745,9
43762,O=C1CC2(CN12)C1CC1,4.3016,76.88,-0.2444,-0.0069,0.2375,0.147609,30.584,-401.916794,-401.908832,-401.907888,-401.949862,9
43763,O=C1CC2(CN12)C1CN1,2.7631,73.31,-0.2517,-0.0159,0.2358,0.136397,29.617,-417.954569,-417.946771,-417.945827,-417.987567,9
43764,O=C1CC2(CN12)C1CO1,4.2317,68.77,-0.2526,-0.0145,0.2381,0.123657,28.734,-437.837557,-437.82989,-437.828946,-437.870275,9
43765,O=C1CC2(NC12)C1CC1,4.1316,77.54,-0.2314,-0.0147,0.2168,0.147482,30.833,-401.903467,-401.895472,-401.894527,-401.936589,9
43766,O=C1CC2(NC12)C1CN1,2.4344,74.17,-0.2382,-0.0227,0.2155,0.136376,29.805,-417.94257,-417.934744,-417.9338,-417.97553,9
43767,O=C1CC2(NC12)C1CO1,3.6709,70.36,-0.2404,-0.0214,0.219,0.123753,28.937,-437.826653,-437.818977,-437.818033,-437.859249,9
43768,O=C1CC2(OC12)C1CC1,3.4306,73.59,-0.2413,-0.0264,0.2149,0.134714,30.115,-421.786544,-421.778645,-421.777701,-421.819533,9
43769,O=C1CC2(OC12)C1CN1,2.0327,70.26,-0.2479,-0.0361,0.2118,0.123757,28.966,-437.827208,-437.819513,-437.818569,-437.85985,9
43770,O=C1CC2(OC12)C1CO1,3.1438,66.61,-0.2496,-0.0347,0.2149,0.110714,28.282,-457.705569,-457.697925,-457.696981,-457.738361,9
43771,O=C1NC2(CC12)C1CC1,3.8887,77.23,-0.241,0.0091,0.2501,0.14821,30.59,-401.929209,-401.921355,-401.920411,-401.961998,9
43772,O=C1NC2(CC12)C1CN1,3.4706,73.69,-0.2446,0.0037,0.2483,0.137076,29.621,-417.967412,-417.959716,-417.958772,-418.000038,9
43773,O=C1NC2(CC12)C1CO1,3.6169,70.06,-0.2499,0.0035,0.2534,0.124361,28.791,-437.85045,-437.842876,-437.841932,-437.882908,9
43774,O=C1OC2(CC12)C1CC1,4.3002,73.29,-0.2597,0.0027,0.2624,0.135877,29.499,-421.812311,-421.804649,-421.803705,-421.844905,9
43775,O=C1OC2(CC12)C1CN1,3.0568,69.68,-0.2527,-0.0069,0.2459,0.124788,28.454,-437.851167,-437.843663,-437.842719,-437.883697,9
43776,O=C1OC2(CC12)C1CO1,3.3477,66.08,-0.2761,-0.0045,0.2716,0.111866,27.757,-457.731215,-457.723777,-457.722832,-457.763695,9
43777,N=C1OC2(CC1C2)C#C,2.9649,77.66,-0.2572,0.0177,0.2749,0.124892,29.264,-400.705293,-400.698021,-400.697077,-400.736822,9
43778,N=C1OC2(CC1C2)C#N,2.9175,72.05,-0.2796,-0.0032,0.2763,0.114469,27.29,-416.808171,-416.801233,-416.800289,-416.839534,9
43779,O=C1CC2(CC1C2)C#C,2.6142,79.23,-0.24,-0.0115,0.2286,0.136183,30.261,-384.667655,-384.660106,-384.659162,-384.699509,9
43780,O=C1CC2(CC1C2)C#N,2.322,73.62,-0.2567,-0.0272,0.2296,0.125978,28.152,-400.773797,-400.766613,-400.765669,-400.805463,9
43781,O=C1CC2(CC1N2)C#C,3.4054,75.67,-0.2374,-0.016,0.2214,0.124503,29.646,-400.699031,-400.691576,-400.690631,-400.730821,9
43782,O=C1CC2(CC1N2)C#N,2.7027,70.11,-0.2558,-0.0323,0.2235,0.114202,27.595,-416.802927,-416.795825,-416.794881,-416.834532,9
43783,O=C1CC2(CC1O2)C#C,2.9122,71.92,-0.2391,-0.0242,0.2148,0.111571,29.051,-420.58011,-420.572709,-420.571764,-420.611896,9
43784,O=C1CC2(CC1O2)C#N,2.5676,66.38,-0.2588,-0.0419,0.2169,0.101195,27.047,-436.682342,-436.675288,-436.674344,-436.71394,9
43785,O=C1NC2(CC1C2)C#C,3.549,75.85,-0.2442,0.0121,0.2563,0.125022,29.683,-400.723732,-400.71635,-400.715406,-400.755323,9
43786,O=C1OC2(CC1C2)C#C,4.3606,72.1,-0.2688,0.0068,0.2756,0.112753,28.279,-420.606128,-420.599002,-420.598058,-420.637593,9
43787,O=C1OC2(CC1C2)C#N,4.4227,66.6,-0.2884,-0.0131,0.2753,0.102323,26.321,-436.708085,-436.701292,-436.700348,-436.739381,9
43788,N=C1NC2(CC2)C11CO1,3.3556,75.56,-0.2325,0.0095,0.242,0.13531,31.1,-417.950434,-417.942404,-417.94146,-417.982826,9
43789,N=C1OC2(CC2)C11CC1,2.6634,78.52,-0.2431,0.0258,0.2689,0.147198,31.363,-401.91709,-401.909068,-401.908124,-401.949535,9
43790,N=C1OC2(CC2)C11CN1,1.517,75.22,-0.2484,0.012,0.2604,0.136087,30.365,-417.95819,-417.950329,-417.949384,-417.99053,9
43791,N=C1OC2(CC2)C11CO1,2.9351,71.53,-0.2579,0.0007,0.2585,0.123162,29.658,-437.834964,-437.827208,-437.826264,-437.867254,9
43792,C1CC12CC(=O)C23CC3,2.8299,81.06,-0.237,-0.0185,0.2185,0.158235,32.331,-385.872372,-385.864048,-385.863103,-385.905422,9
43793,O=C1CC2(CC2)C11CN1,1.8876,77.95,-0.2441,-0.0312,0.213,0.147194,31.277,-401.913393,-401.905246,-401.904302,-401.946219,9
43794,O=C1CC2(CC2)C11CO1,3.3206,73.86,-0.2438,-0.0408,0.203,0.134249,30.627,-421.790123,-421.782061,-421.781117,-421.82295,9
43795,O=C1CC2(CN2)C11CC1,2.4952,77.77,-0.2381,-0.0225,0.2156,0.147067,31.384,-401.914336,-401.906164,-401.90522,-401.947239,9
43796,O=C1CC2(CN2)C11CN1,1.8073,74.69,-0.2392,-0.0355,0.2037,0.135977,30.37,-417.953959,-417.945969,-417.945025,-417.986627,9
43797,O=C1CC2(CN2)C11CO1,3.2,70.51,-0.2431,-0.0453,0.1978,0.12306,29.703,-437.830512,-437.822618,-437.821674,-437.863134,9
43798,O=C1CC2(CO2)C11CC1,2.3934,74.06,-0.2426,-0.0278,0.2148,0.134221,30.685,-421.797109,-421.789023,-421.788079,-421.829969,9
43799,O=C1CC2(CO2)C11CN1,0.7695,70.95,-0.2469,-0.041,0.2059,0.123111,29.678,-437.836574,-437.828668,-437.827723,-437.86921,9
43800,O=C1CC2(CO2)C11CO1,1.9617,66.8,-0.2474,-0.0512,0.1963,0.110211,29.0,-457.712416,-457.704613,-457.703669,-457.744991,9
43801,C1CC12C(=O)NC23CC3,3.6103,77.75,-0.2379,0.0311,0.269,0.146975,32.044,-401.937599,-401.929221,-401.928276,-401.970628,9
43802,O=C1NC2(CC2)C11CN1,2.6373,74.39,-0.2436,0.0187,0.2623,0.135966,31.003,-417.978738,-417.970549,-417.969605,-418.011593,9
43803,O=C1NC2(CC2)C11CO1,4.1931,70.57,-0.2462,0.0092,0.2554,0.123043,30.345,-437.855827,-437.847731,-437.846787,-437.888627,9
43804,C1CC12C(=O)OC23CC3,4.2304,73.33,-0.2678,0.0086,0.2764,0.135289,30.252,-421.821543,-421.813684,-421.81274,-421.853911,9
43805,O=C1OC2(CC2)C11CN1,3.016,70.12,-0.2687,-0.0057,0.263,0.124121,29.273,-437.86132,-437.853618,-437.852674,-437.893583,9
43806,O=C1OC2(CC2)C11CO1,4.0802,66.3,-0.2737,-0.0173,0.2564,0.111228,28.578,-457.737694,-457.730095,-457.729151,-457.769908,9
43807,N=C1OC2(CC2)C1C#C,2.5732,76.75,-0.2576,0.0166,0.2742,0.122552,31.428,-400.691504,-400.683251,-400.682307,-400.724461,9
43808,N=C1OC2(CC2)C1C#N,4.4,71.77,-0.2749,-0.0037,0.2712,0.11223,29.358,-416.796545,-416.788662,-416.787718,-416.829299,9
43809,O=C1CC2(CC2)C1C#C,2.7545,79.58,-0.2406,-0.0274,0.2132,0.133419,32.518,-384.645923,-384.637358,-384.636414,-384.679467,9
43810,O=C1CC2(CC2)C1C#N,5.0833,74.31,-0.2677,-0.0474,0.2202,0.123149,30.41,-400.752139,-400.743932,-400.742988,-400.785608,9
43811,O=C1CC2(CN2)C1C#C,3.1108,76.08,-0.2397,-0.0336,0.2061,0.121917,31.714,-400.683959,-400.675451,-400.674507,-400.718102,9
43812,O=C1CC2(CN2)C1C#N,6.0149,70.89,-0.2652,-0.0541,0.2111,0.111684,29.588,-416.789938,-416.781808,-416.780864,-416.82404,9
43813,O=C1CC2(CO2)C1C#C,2.8918,72.45,-0.2455,-0.0376,0.2079,0.10912,30.998,-420.56659,-420.558206,-420.557261,-420.600309,9
43814,O=C1NC2(CC2)C1C#C,3.7643,76.64,-0.2453,0.0228,0.2681,0.122488,32.091,-400.714561,-400.706045,-400.705101,-400.747876,9
43815,O=C1OC2(CC2)C1C#C,3.8582,71.77,-0.2665,-0.0004,0.2661,0.110594,30.362,-420.59588,-420.587792,-420.586848,-420.628746,9
43816,O=C1OC2(CC2)C1C#N,4.6343,66.88,-0.2983,-0.0214,0.2769,0.100267,28.304,-436.699667,-436.691948,-436.691004,-436.732324,9
43817,N=C1OC2(CC2)C2CC12,3.1732,78.3,-0.2399,0.0263,0.2662,0.148931,29.817,-401.943305,-401.935922,-401.934978,-401.975049,9
43818,N=C1OC2(CC2)C2CN12,4.1384,74.52,-0.2506,0.0287,0.2792,0.137031,28.879,-417.980055,-417.972785,-417.971841,-418.011828,9
43819,N=C1OC2(CC2)C2NC12,3.634,75.09,-0.2398,0.0167,0.2566,0.137419,29.032,-417.979001,-417.971747,-417.970802,-418.010652,9
43820,N=C1OC2(CC2)C2OC12,3.4479,71.28,-0.253,0.0031,0.256,0.124693,28.228,-437.861072,-437.853917,-437.852973,-437.89268,9
43821,O=C1CC2(CC2)C2CC12,3.156,79.67,-0.232,-0.0085,0.2235,0.160356,30.663,-385.899052,-385.891465,-385.890521,-385.931071,9
43822,O=C1CC2(CC2)C2CN12,4.0668,75.79,-0.2486,-0.0082,0.2404,0.148375,29.795,-401.942038,-401.934437,-401.933493,-401.974897,9
43823,O=C1CC2(CC2)C2NC12,3.3747,76.2,-0.2291,-0.0163,0.2128,0.14884,29.93,-401.936669,-401.929187,-401.928242,-401.968608,9
43824,O=C1CC2(CC2)C2OC12,3.0832,72.35,-0.2411,-0.0297,0.2114,0.136078,29.143,-421.819026,-421.811616,-421.810672,-421.851009,9
43825,O=C1CC2(CC2)N2CC12,2.3891,76.36,-0.2423,-0.0228,0.2196,0.148253,29.886,-401.934469,-401.92702,-401.926076,-401.966364,9
43826,O=C1CC2(CN2)C2CC12,1.787,76.07,-0.2352,-0.0136,0.2216,0.149192,29.711,-401.940227,-401.932809,-401.931865,-401.972129,9
43827,O=C1CC2(CN2)C2CN12,3.3977,72.09,-0.2502,-0.0108,0.2394,0.137147,28.842,-417.982026,-417.9746,-417.973655,-418.014514,9
43828,O=C1CC2(CN2)C2NC12,2.0719,72.59,-0.2353,-0.021,0.2144,0.1377,28.963,-417.977422,-417.970125,-417.969181,-418.009203,9
43829,O=C1CC2(CN2)C2OC12,2.3697,68.71,-0.2477,-0.035,0.2127,0.1249,28.192,-437.858725,-437.8515,-437.850556,-437.890538,9
43830,O=C1CC2(CO2)C2CC12,2.2119,72.34,-0.2439,-0.0172,0.2266,0.136287,29.041,-421.823944,-421.816595,-421.815651,-421.855872,9
43831,O=C1CC2(CO2)C2CN12,3.4487,68.54,-0.2524,-0.0152,0.2372,0.124272,28.171,-437.865301,-437.857956,-437.857012,-437.897797,9
43832,O=C1CC2(CO2)C2NC12,3.0229,68.89,-0.2432,-0.0247,0.2185,0.12479,28.282,-437.859947,-437.852733,-437.851788,-437.891712,9
43833,O=C1CC2(CO2)C2OC12,2.7037,65.08,-0.2546,-0.039,0.2156,0.112002,27.497,-457.740709,-457.733576,-457.732631,-457.772491,9
43834,O=C1NC2(CC2)C2CC12,3.8707,77.06,-0.228,0.0301,0.2581,0.14914,30.311,-401.966882,-401.959328,-401.958384,-401.998842,9
43835,O=C1NC2(CC2)C2CN12,4.9017,73.36,-0.2375,0.034,0.2715,0.137275,29.431,-418.007201,-417.999724,-417.99878,-418.039243,9
43836,O=C1NC2(CC2)C2NC12,4.238,73.74,-0.2291,0.0212,0.2503,0.137666,29.539,-418.002386,-417.994967,-417.994022,-418.034189,9
43837,O=C1NC2(CC2)C2OC12,4.2403,69.95,-0.2412,0.0066,0.2479,0.124927,28.754,-437.884145,-437.876822,-437.875878,-437.915904,9
43838,O=C1OC2(CC2)C2CC12,4.3999,72.98,-0.2537,0.0102,0.2639,0.136814,28.812,-421.845435,-421.83821,-421.837266,-421.877079,9
43839,O=C1OC2(CC2)C2CN12,4.9663,69.26,-0.2628,0.0136,0.2764,0.124999,27.837,-437.884621,-437.877518,-437.876573,-437.916252,9
43840,O=C1OC2(CC2)C2NC12,4.9863,69.69,-0.2488,0.0,0.2487,0.12526,28.056,-437.879688,-437.872586,-437.871642,-437.911238,9
43841,O=C1OC2(CC2)C2OC12,4.334,65.92,-0.2636,-0.0147,0.2489,0.112521,27.265,-457.760538,-457.753533,-457.752589,-457.79205,9
43842,N=C1NC2(CC2)CC1=O,4.3437,76.91,-0.2242,-0.0578,0.1664,0.136541,30.902,-418.027476,-418.019433,-418.018488,-418.060671,9
43843,N=C1OC2(CC2)CC1=O,3.9986,72.1,-0.2574,-0.0746,0.1829,0.124046,29.397,-437.901868,-437.894126,-437.893182,-437.935107,9
43844,C1CC12CC(=O)C(=O)C2,4.5181,72.92,-0.2302,-0.0877,0.1426,0.135137,30.435,-421.850605,-421.84265,-421.841706,-421.883489,9
43845,C1CC12CC(=O)C(=O)N2,5.9216,71.87,-0.2355,-0.063,0.1725,0.124277,29.902,-437.923578,-437.915682,-437.914738,-437.957002,9
43846,C1CC12CC(=O)C(=O)O2,5.2672,67.15,-0.2561,-0.084,0.1722,0.111611,28.62,-457.798038,-457.79035,-457.789406,-457.83208,9
43847,C1C(=O)C(=O)CC12CN2,3.8099,69.51,-0.2379,-0.0931,0.1448,0.123902,29.528,-437.891486,-437.883697,-437.882753,-437.92425,9
43848,C1C(=O)C(=O)CC12CO2,4.8142,65.88,-0.2392,-0.0958,0.1434,0.110831,28.948,-457.774193,-457.766439,-457.765495,-457.80706,9
43849,N=C1OC2(CC2)CC=C1,3.945,80.57,-0.2443,-0.0342,0.2101,0.148956,30.255,-401.954821,-401.94722,-401.946276,-401.986883,9
43850,C1CC12CC=CC(=O)C2,3.609,82.02,-0.2325,-0.0467,0.1858,0.160496,30.977,-385.918245,-385.910445,-385.909501,-385.950534,9
43851,C1CC12CC(=O)C=CN2,5.3212,80.7,-0.21,-0.025,0.185,0.149086,31.002,-401.97233,-401.964513,-401.963569,-402.004526,9
43852,O=C1CC2(CN2)CC=C1,2.1176,78.73,-0.2365,-0.0516,0.1849,0.149335,30.025,-401.960484,-401.952852,-401.951907,-401.99269,9
43853,O=C1CC2(CO2)CC=C1,4.2565,75.27,-0.2407,-0.0526,0.1881,0.136321,29.423,-421.842855,-421.835261,-421.834317,-421.875114,9
43854,C1CC12CC=CC(=O)N2,4.164,78.72,-0.2307,-0.0304,0.2004,0.149267,30.681,-401.98297,-401.975233,-401.974288,-402.015158,9
43855,C1CC12CC=CC(=O)O2,4.6837,74.78,-0.2585,-0.0454,0.2131,0.136624,29.404,-421.858658,-421.851159,-421.850215,-421.890671,9
43856,N=C1CC2(CC2C#C)O1,2.199,78.3,-0.2475,0.022,0.2695,0.122598,31.404,-400.697134,-400.688918,-400.687974,-400.730114,9
43857,N=C1CC2(CC2C#N)O1,3.3563,72.98,-0.2722,0.0081,0.2803,0.112342,29.261,-416.803194,-416.795359,-416.794414,-416.835992,9
43858,O=C1CC2(C1)NC2C#C,2.3632,76.81,-0.2472,-0.03,0.2172,0.12175,31.756,-400.689237,-400.680849,-400.679904,-400.722766,9
43859,O=C1CC2(C1)NC2C#N,4.3493,71.28,-0.2608,-0.0432,0.2176,0.111407,29.707,-416.794321,-416.786284,-416.785339,-416.827708,9
43860,O=C1CC2(C1)OC2C#C,1.9533,72.9,-0.2507,-0.0344,0.2163,0.108855,31.088,-420.572327,-420.564025,-420.563081,-420.605735,9
43861,O=C1CC2(C1)OC2C#N,2.7697,67.53,-0.2653,-0.0487,0.2166,0.098465,29.071,-436.675189,-436.66723,-436.666286,-436.708468,9
43862,O=C1CC2(CC2C#C)C1,2.5103,80.35,-0.2449,-0.0252,0.2197,0.133217,32.585,-384.65013,-384.641574,-384.64063,-384.683871,9
43863,O=C1CC2(CC2C#C)N1,3.3368,77.61,-0.239,0.0299,0.2689,0.122471,32.1,-400.718632,-400.710137,-400.709193,-400.752043,9
43864,O=C1CC2(CC2C#C)O1,3.5498,72.83,-0.259,0.0038,0.2627,0.1106,30.359,-420.601336,-420.5933,-420.592355,-420.634184,9
43865,O=C1CC2(CC2C#N)C1,4.0525,74.77,-0.258,-0.0379,0.2202,0.123027,30.423,-400.756963,-400.748784,-400.74784,-400.790568,9
43866,O=C1CC2(CC2C#N)N1,4.465,72.32,-0.2631,0.0161,0.2792,0.112256,29.928,-416.825095,-416.816988,-416.816044,-416.858313,9
43867,O=C1CC2(CC2C#N)O1,2.8875,67.6,-0.2953,-0.0102,0.2852,0.100337,28.224,-436.70684,-436.699182,-436.698237,-436.739508,9
43868,N=C1CC2(CC3CC23)O1,3.0817,77.68,-0.2546,0.0311,0.2856,0.148344,29.684,-401.921837,-401.914384,-401.91344,-401.953874,9
43869,N=C1CC2(CC3NC23)O1,3.412,74.24,-0.2451,0.0299,0.2749,0.13684,28.971,-417.958672,-417.951335,-417.950391,-417.990635,9
43870,N=C1CC2(CC3OC23)O1,2.3164,70.19,-0.2591,0.0234,0.2826,0.123977,28.249,-437.840709,-437.833447,-437.832503,-437.872687,9
43871,N=C1CC2(CN3CC23)O1,2.1943,73.96,-0.2478,0.0229,0.2707,0.136702,28.75,-417.956456,-417.949151,-417.948206,-417.988375,9
43872,O=C1CC2(C1)OC1CC21,3.0016,72.37,-0.2368,-0.0247,0.2121,0.134303,29.684,-421.787822,-421.780284,-421.779339,-421.820162,9
43873,O=C1CC2(CC3CC23)C1,3.0017,79.46,-0.2382,-0.0182,0.22,0.158605,31.02,-385.867747,-385.85991,-385.858966,-385.900712,9
43874,O=C1CC2(CC3CC23)N1,4.0569,76.69,-0.2436,0.0384,0.282,0.148234,30.288,-401.942075,-401.93441,-401.933466,-401.974438,9
43875,O=C1CC2(CC3CC23)O1,4.31,72.32,-0.2676,0.0136,0.2811,0.1363,28.68,-421.826561,-421.819278,-421.818334,-421.858465,9
43876,O=C1CC2(CC3CN23)C1,3.2242,75.92,-0.2383,-0.0221,0.2162,0.146982,30.162,-401.908226,-401.900564,-401.89962,-401.940828,9
43877,O=C1CC2(CC3NC23)C1,3.577,76.23,-0.2372,-0.0179,0.2194,0.147237,30.25,-401.90584,-401.89815,-401.897206,-401.938519,9
43878,O=C1CC2(CC3NC23)N1,4.6637,73.37,-0.2413,0.0376,0.2789,0.136737,29.577,-417.979167,-417.971611,-417.970666,-418.011492,9
43879,O=C1CC2(CC3NC23)O1,4.1783,68.92,-0.25,0.012,0.262,0.124829,27.949,-437.86346,-437.856302,-437.855358,-437.895282,9
43880,O=C1CC2(CC3OC23)C1,2.9567,72.18,-0.2449,-0.0241,0.2208,0.134377,29.544,-421.788988,-421.78136,-421.780416,-421.821774,9
43881,O=C1CC2(CC3OC23)N1,3.6971,69.38,-0.2515,0.0311,0.2826,0.123913,28.838,-437.861746,-437.854279,-437.853335,-437.894031,9
43882,O=C1CC2(CC3OC23)O1,2.9526,64.95,-0.2739,0.0052,0.279,0.111971,27.223,-457.745242,-457.73816,-457.737215,-457.777074,9
43883,O=C1CC2(CN3CC23)C1,1.6807,75.72,-0.2381,-0.026,0.2121,0.147004,30.07,-401.904006,-401.896277,-401.895333,-401.937421,9
43884,O=C1CC2(CN3CC23)N1,2.5911,72.98,-0.2407,0.0302,0.2709,0.136631,29.336,-417.977862,-417.970342,-417.969398,-418.010111,9
43885,O=C1CC2(CN3CC23)O1,3.8962,68.69,-0.2531,0.0048,0.2579,0.124664,27.741,-437.860721,-437.853586,-437.852642,-437.892513,9
43886,N=C1NC2(CNC12)C#N,2.6432,72.96,-0.2485,-0.0065,0.242,0.113956,29.146,-412.952672,-412.944986,-412.944042,-412.984919,9
43887,N=C1NC2(COC12)C#C,3.7923,74.97,-0.2413,0.0022,0.2435,0.111867,29.987,-416.728255,-416.72044,-416.719496,-416.760517,9
43888,N=C1NC2(COC12)C#N,2.9494,69.46,-0.2614,-0.0189,0.2425,0.101533,27.925,-432.831882,-432.824426,-432.823481,-432.86396,9
43889,N=C1OC2(CCC12)C#C,2.6521,77.6,-0.263,0.0084,0.2714,0.123678,30.26,-400.698296,-400.690467,-400.689523,-400.730685,9
43890,N=C1OC2(CCC12)C#N,3.3558,71.96,-0.2854,-0.0131,0.2723,0.113314,28.23,-416.801394,-416.793916,-416.792972,-416.833597,9
43891,N=C1OC2(CNC12)C#C,3.4439,74.26,-0.2419,0.0031,0.245,0.112134,29.695,-416.73009,-416.722354,-416.72141,-416.76236,9
43892,N=C1OC2(CNC12)C#N,2.8054,68.76,-0.2618,-0.0187,0.2431,0.101711,27.699,-432.832528,-432.825139,-432.824195,-432.864604,9
43893,N=C1OC2(COC12)C#C,3.0603,70.72,-0.2651,-0.0095,0.2556,0.099675,28.548,-436.609968,-436.60243,-436.601486,-436.642099,9
43894,N=C1OC2(COC12)C#N,1.6197,65.28,-0.2874,-0.0314,0.256,0.089204,26.583,-452.710903,-452.703703,-452.702758,-452.742857,9
43895,O=C1CC2(CCC12)C#C,2.4491,79.6,-0.2426,-0.0268,0.2158,0.134365,31.55,-384.650898,-384.64268,-384.641736,-384.684004,9
43896,O=C1CC2(CCC12)C#N,2.9771,73.97,-0.2616,-0.0432,0.2185,0.124274,29.332,-400.757614,-400.7498,-400.748856,-400.790443,9
43897,O=C1CC2(CCN12)C#C,3.4423,75.89,-0.2468,-0.0093,0.2375,0.123439,30.263,-400.70291,-400.69503,-400.694086,-400.7353,9
43898,O=C1CC2(CCN12)C#N,3.522,70.39,-0.2662,-0.027,0.2392,0.113174,28.177,-416.807398,-416.799879,-416.798934,-416.839604,9
43899,O=C1CC2(CNC12)C#N,2.9534,70.66,-0.2454,-0.0436,0.2018,0.112892,28.775,-416.791183,-416.783499,-416.782555,-416.823654,9
43900,O=C1CC2(COC12)C#C,3.1924,72.46,-0.2423,-0.0433,0.199,0.110557,29.801,-420.564503,-420.556588,-420.555644,-420.597197,9
43901,O=C1CC2(COC12)C#N,1.8724,67.11,-0.2613,-0.0604,0.2009,0.100342,27.66,-436.669151,-436.661616,-436.660672,-436.701626,9
43902,O=C1CC2(NCC12)C#N,1.8644,70.89,-0.2597,-0.0452,0.2145,0.112819,28.712,-416.793946,-416.786301,-416.785357,-416.826376,9
43903,O=C1CC2(OCC12)C#C,1.8736,72.6,-0.2527,-0.0367,0.2161,0.110332,29.857,-420.569023,-420.561133,-420.560189,-420.60165,9
43904,O=C1CC2(OCC12)C#N,2.1787,67.04,-0.2726,-0.0541,0.2185,0.100037,27.796,-436.672383,-436.664858,-436.663914,-436.704786,9
43905,O=C1NC2(CCC12)C#C,3.4626,76.37,-0.2453,0.0157,0.2611,0.123876,30.635,-400.721071,-400.713129,-400.712185,-400.753541,9
43906,O=C1NC2(CNC12)C#C,4.2015,73.06,-0.2283,0.01,0.2383,0.112299,30.145,-416.753649,-416.745775,-416.74483,-416.786019,9
43907,O=C1NC2(COC12)C#C,4.2025,69.42,-0.245,-0.004,0.2409,0.099878,28.939,-436.633244,-436.625591,-436.624647,-436.665451,9
43908,O=C1OC2(CCC12)C#C,4.1609,72.18,-0.2694,0.0011,0.2705,0.111707,29.198,-420.602247,-420.594587,-420.593642,-420.634532,9
43909,O=C1OC2(CCC12)C#N,4.3251,66.69,-0.2959,-0.02,0.2759,0.101337,27.177,-436.704452,-436.697141,-436.696197,-436.736548,9
43910,O=C1OC2(CNC12)C#C,4.9845,68.78,-0.2456,-0.0066,0.2391,0.100163,28.646,-436.633472,-436.625906,-436.624962,-436.665628,9
43911,O=C1OC2(CNC12)C#N,4.2361,63.45,-0.2669,-0.0274,0.2395,0.089723,26.67,-452.735024,-452.727798,-452.726853,-452.766996,9
43912,O=C1OC2(COC12)C#C,4.1379,65.23,-0.2667,-0.0232,0.2435,0.087695,27.505,-456.51224,-456.504868,-456.503923,-456.544274,9
43913,O=C1OC2(COC12)C#N,2.5217,59.97,-0.2904,-0.0447,0.2457,0.077218,25.553,-472.6122,-472.605162,-472.604217,-472.644055,9
43914,N=C1OC2(CCC2)C=C1,4.1124,82.04,-0.2395,-0.0323,0.2072,0.149196,29.674,-401.964596,-401.957085,-401.956141,-401.996657,9
43915,N=C1OC2(COC2)C=C1,3.6208,74.25,-0.2521,-0.0447,0.2073,0.125297,27.883,-437.879552,-437.8722,-437.871256,-437.911823,9
43916,C1CC2(C1)CC(=O)C=C2,3.7817,82.93,-0.2334,-0.043,0.1904,0.16033,30.608,-385.918435,-385.910572,-385.909628,-385.951295,9
43917,O=C1CC2(CCO2)C=C1,3.6057,75.62,-0.2388,-0.0537,0.1851,0.136435,28.966,-421.842538,-421.834868,-421.833924,-421.875475,9
43918,C1C(=O)C=CC12COC2,1.877,75.28,-0.2441,-0.0541,0.1899,0.136576,28.736,-421.835839,-421.828147,-421.827203,-421.86896,9
43919,C1CC2(C1)C=CC(=O)N2,4.4378,79.56,-0.2407,-0.0276,0.2131,0.149263,30.299,-401.988974,-401.981213,-401.980269,-402.021458,9
43920,C1C2(CO1)C=CC(=O)N2,2.4037,71.86,-0.2521,-0.0399,0.2122,0.125333,28.517,-437.904884,-437.897269,-437.896325,-437.937581,9
43921,C1CC2(C1)C=CC(=O)O2,4.8022,75.7,-0.2654,-0.0435,0.222,0.137093,28.661,-421.869889,-421.862539,-421.861595,-421.901846,9
43922,C1C2(CO1)C=CC(=O)O2,3.4656,68.11,-0.2695,-0.0566,0.2129,0.113166,26.88,-457.784197,-457.776996,-457.776052,-457.816407,9
43923,N=C1NC23CC(C2)OC13,3.9557,73.85,-0.246,0.0134,0.2594,0.138423,27.502,-417.926655,-417.920131,-417.919187,-417.957312,9
43924,N=C1OC23CC(C2)CC13,2.8898,77.1,-0.2606,0.0226,0.2832,0.150462,27.782,-401.898706,-401.892132,-401.891188,-401.929441,9
43925,N=C1OC23CC(C2)NC13,3.3035,73.66,-0.2365,0.016,0.2525,0.138892,27.243,-417.930624,-417.924162,-417.923218,-417.961252,9
43926,N=C1OC23CC(C2)OC13,3.1602,69.92,-0.2574,0.0062,0.2636,0.125793,26.572,-437.804325,-437.797936,-437.796992,-437.834929,9
43927,N=C1OC23CN(C2)CC13,1.6701,73.47,-0.2491,0.0158,0.2649,0.138857,26.989,-417.921987,-417.915511,-417.914567,-417.952683,9
43928,O=C1CC23CC(C2)CC13,2.8854,79.78,-0.2387,-0.0125,0.2261,0.161454,28.756,-385.863282,-385.856432,-385.855488,-385.894326,9
43929,O=C1CC23CC(C2)OC13,3.5902,72.36,-0.2331,-0.0248,0.2083,0.13704,27.481,-421.773298,-421.766655,-421.765711,-421.804176,9
43930,O=C1CC23CC(CC12)O3,3.6902,72.57,-0.2444,-0.0171,0.2272,0.136955,27.602,-421.789817,-421.783127,-421.782183,-421.820728,9
43931,O=C1NC23CC(C2)CC13,3.5594,75.99,-0.2492,0.0164,0.2657,0.150906,27.812,-401.924274,-401.917686,-401.916742,-401.955033,9
43932,O=C1NC23CC(C2)OC13,4.2379,68.6,-0.2421,0.0016,0.2436,0.126294,26.604,-437.830864,-437.824453,-437.823509,-437.861512,9
43933,O=C1NC23CN(C2)CC13,2.5464,72.18,-0.2382,0.0091,0.2473,0.139337,26.988,-417.947479,-417.941001,-417.940056,-417.978189,9
43934,O=C1OC23CC(C2)CC13,4.4133,71.78,-0.272,0.0041,0.2761,0.13845,26.759,-421.802256,-421.795839,-421.794895,-421.832916,9
43935,O=C1OC23CC(C2)NC13,4.7184,68.26,-0.2408,-0.0026,0.2382,0.126866,26.239,-437.833754,-437.827441,-437.826497,-437.864319,9
43936,O=C1OC23CC(C2)OC13,4.136,64.59,-0.2605,-0.0129,0.2476,0.113764,25.571,-457.706847,-457.700607,-457.699663,-457.737392,9
43937,O=C1OC23CN(C2)CC13,3.0514,68.19,-0.254,-0.0028,0.2512,0.12685,25.959,-437.825011,-437.818697,-437.817753,-437.855625,9
43938,N=C1OC23CC(C=C2)C13,2.6159,74.98,-0.244,-0.0164,0.2276,0.12509,27.23,-400.621983,-400.615514,-400.61457,-400.652544,9
43939,O=C1CC23CC(C=C2)C13,2.8096,77.8,-0.2328,-0.0295,0.2033,0.136475,27.996,-384.598311,-384.591626,-384.590682,-384.629134,9
43940,O=C1CC23NC(C=C2)C13,1.6962,74.47,-0.2283,-0.0397,0.1886,0.124645,27.534,-400.623353,-400.616709,-400.615765,-400.654179,9
43941,O=C1CC23OC(C=C2)C13,0.8718,70.12,-0.2435,-0.0495,0.1941,0.111679,27.048,-420.500505,-420.493917,-420.492973,-420.531311,9
43942,O=C1NC23CC(C=C2)C13,3.2863,73.86,-0.2386,-0.0175,0.2212,0.125669,27.138,-400.650853,-400.644394,-400.64345,-400.681429,9
43943,O=C1OC23CC(C=C2)C13,4.1497,69.65,-0.2508,-0.028,0.2228,0.113062,26.218,-420.52582,-420.519495,-420.518551,-420.55634,9
43944,N=C1OC23CC(CC2)C13,2.7897,77.57,-0.2589,0.0147,0.2735,0.149722,28.291,-401.851507,-401.84476,-401.843815,-401.882392,9
43945,N=C1OC23CC(OC2)C13,2.4087,70.81,-0.2565,0.0031,0.2596,0.12536,26.893,-437.765669,-437.759152,-437.758208,-437.796404,9
43946,N=C1OC23CN(CC2)C13,2.4692,74.1,-0.2401,-0.0046,0.2355,0.13758,27.854,-417.867404,-417.860674,-417.85973,-417.898292,9
43947,O=C1CC23CC(CC2)C13,2.7933,80.29,-0.2396,-0.0139,0.2257,0.161194,28.994,-385.828497,-385.821559,-385.820615,-385.859618,9
43948,O=C1CC23CC(CO2)C13,3.4276,73.68,-0.2441,-0.0152,0.2288,0.136773,27.669,-421.752669,-421.745982,-421.745038,-421.78352,9
43949,O=C1CC23CC(OC2)C13,3.1707,73.52,-0.2438,-0.023,0.2208,0.136841,27.591,-421.744802,-421.738105,-421.737161,-421.775747,9
43950,O=C1CC23CCC(O2)C13,3.4219,72.39,-0.2457,-0.0231,0.2226,0.136887,27.677,-421.787997,-421.781258,-421.780314,-421.818929,9
43951,O=C1CC23CN(CC2)C13,2.8579,76.5,-0.2348,-0.0261,0.2087,0.149343,28.368,-401.848148,-401.841292,-401.840348,-401.879204,9
43952,O=C1NC23CC(CC2)C13,3.4066,76.45,-0.2454,0.0052,0.2506,0.150305,28.16,-401.880568,-401.873835,-401.872891,-401.911471,9
43953,O=C1NC23CC(OC2)C13,3.1701,69.64,-0.2541,-0.0046,0.2495,0.125934,26.764,-437.795869,-437.789374,-437.78843,-437.82661,9
43954,O=C1NC23CN(CC2)C13,3.4459,72.89,-0.2401,-0.0114,0.2287,0.138318,27.59,-417.897505,-417.890834,-417.88989,-417.928374,9
43955,O=C1OC23CC(CC2)C13,4.2991,72.32,-0.2635,-0.0029,0.2606,0.137677,27.309,-421.755648,-421.749036,-421.748092,-421.786495,9
43956,O=C1OC23CC(OC2)C13,3.5602,65.63,-0.2648,-0.0147,0.2501,0.113264,25.925,-457.669676,-457.663291,-457.662347,-457.700376,9
43957,O=C1OC23CN(CC2)C13,3.3818,68.96,-0.2492,-0.022,0.2272,0.125617,26.821,-437.77117,-437.764594,-437.763649,-437.802005,9
43958,N=C1OC23CC12C=CC3,2.9254,74.23,-0.2454,-0.0024,0.243,0.125969,27.291,-400.711221,-400.704541,-400.703597,-400.742045,9
43959,O=C1CC23CC12C=CC3,3.3706,77.37,-0.2268,-0.0076,0.2192,0.137305,28.2,-384.679023,-384.672107,-384.671162,-384.710176,9
43960,O=C1CC23CC12N=CN3,5.3498,69.39,-0.2281,-0.0165,0.2115,0.11404,27.1,-416.778786,-416.772041,-416.771097,-416.809741,9
43961,O=C1CC23CC12N=CO3,3.3976,65.22,-0.2452,-0.0281,0.2171,0.101536,25.74,-436.651483,-436.644998,-436.644053,-436.68232,9
43962,O=C1CC23CC=CC12N3,2.6389,74.05,-0.2331,-0.0198,0.2133,0.125827,27.382,-400.716788,-400.710012,-400.709068,-400.747843,9
43963,O=C1CC23CC=CC12O3,3.4288,70.05,-0.2459,-0.0293,0.2166,0.112706,26.918,-420.593884,-420.587134,-420.58619,-420.624962,9
43964,O=C1NC23CC12C=CC3,3.8034,73.43,-0.238,0.0007,0.2387,0.1264,27.374,-400.737195,-400.730492,-400.729548,-400.768008,9
43965,O=C1OC23CC12C=CC3,4.3623,68.91,-0.2527,-0.0116,0.2411,0.113964,26.257,-420.61513,-420.608594,-420.60765,-420.645911,9
43966,N=C1OC23CC12CC=C3,2.8609,73.98,-0.2463,-0.0093,0.2371,0.125986,27.256,-400.711726,-400.705052,-400.704108,-400.742561,9
43967,O=C1CC23CC12CC=C3,3.2103,77.2,-0.2337,-0.0106,0.2231,0.137422,28.148,-384.679975,-384.673078,-384.672133,-384.71111,9
43968,O=C1CC23CC12NC=N3,2.0327,69.41,-0.2311,-0.0165,0.2146,0.114085,27.132,-416.78025,-416.773465,-416.772521,-416.811254,9
43969,O=C1CC23CC12OC=N3,2.4999,65.23,-0.2492,-0.0304,0.2187,0.10167,25.643,-436.651598,-436.645138,-436.644193,-436.68242300000003,9
43970,O=C1CC23NC12CC=C3,3.7604,73.61,-0.2311,-0.0193,0.2118,0.125641,27.551,-400.713955,-400.707129,-400.706185,-400.745105,9
43971,O=C1CC23OC12CC=C3,3.0112,69.93,-0.2461,-0.0261,0.22,0.112726,26.897,-420.594381,-420.587632,-420.586688,-420.625498,9
43972,O=C1NC23CC12CC=C3,3.6201,73.0,-0.2426,-0.0016,0.241,0.126377,27.378,-400.73645,-400.729737,-400.728793,-400.767284,9
43973,O=C1OC23CC12CC=C3,4.4561,68.64,-0.2573,-0.0167,0.2406,0.113977,26.215,-420.615256,-420.608729,-420.607785,-420.646043,9
43974,N=C1NC23CC12OCC3,3.8573,73.52,-0.2372,0.0156,0.2528,0.137973,28.497,-417.953374,-417.946325,-417.945381,-417.984659,9
43975,N=C1OC23CC12CCC3,2.9804,76.04,-0.2487,0.0249,0.2736,0.149994,28.864,-401.924023,-401.91697,-401.916026,-401.955232,9
43976,N=C1OC23CC12COC3,1.6545,69.01,-0.2601,0.0131,0.2732,0.126016,27.187,-437.838548,-437.831721,-437.830777,-437.869658,9
43977,N=C1OC23CC12NCC3,3.723,72.58,-0.2366,0.0205,0.2572,0.137974,28.687,-417.956484,-417.949341,-417.948397,-417.987971,9
43978,N=C1OC23CC12OCC3,3.2458,68.99,-0.2495,0.0134,0.2629,0.125279,27.586,-437.831069,-437.824143,-437.823199,-437.862331,9
43979,O=C1CC23CC12CCC3,3.4576,79.23,-0.2327,-0.0014,0.2313,0.161432,29.7,-385.891158,-385.883875,-385.88293,-385.922718,9
43980,O=C1CC23CC12CCO3,2.8454,71.95,-0.2341,-0.01,0.2242,0.136976,28.385,-421.801992,-421.794869,-421.793924,-421.833513,9
43981,O=C1CC23CC12COC3,2.5627,72.12,-0.2434,-0.0141,0.2293,0.137433,28.037,-421.806868,-421.799807,-421.798863,-421.838318,9
43982,O=C1CC23CC12OCC3,3.9881,71.97,-0.2318,-0.0126,0.2192,0.136871,28.341,-421.799326,-421.792197,-421.791253,-421.830924,9
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43984,O=C1CC23CCCC12N3,2.5376,76.18,-0.2345,-0.0134,0.2211,0.150036,28.892,-401.933124,-401.925977,-401.925033,-401.964575,9
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44010,O=C1OC23CC2(CC3)O1,4.6464,63.75,-0.2549,0.0294,0.2843,0.113404,26.314,-457.754929,-457.74837,-457.747426,-457.785782,9
44011,N=C1OC23CC4C2C1C34,2.9284,74.06,-0.2512,0.0118,0.2631,0.126502,25.359,-400.658565,-400.652613,-400.651669,-400.68863,9
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44021,N=C1NC23CC4C2OC134,4.0497,72.12,-0.2371,0.0073,0.2444,0.112551,26.859,-416.632659,-416.626091,-416.625146,-416.663355,9
44022,N=C1OC23CC4C2CC134,2.531,75.02,-0.2495,0.0035,0.253,0.125003,26.536,-400.598414,-400.592034,-400.591089,-400.628903,9
44023,N=C1OC23CC4C2NC134,2.6232,71.44,-0.2347,-0.0103,0.2244,0.113427,25.857,-416.630099,-416.623819,-416.622874,-416.660559,9
44024,N=C1OC23CC4C2OC134,3.2916,67.5,-0.2463,-0.0157,0.2306,0.100343,25.38,-436.506543,-436.500323,-436.499379,-436.536961,9
44025,N=C1OC23CN4C2CC134,2.2758,71.96,-0.2389,-0.0206,0.2182,0.112657,26.334,-416.618778,-416.612321,-416.611377,-416.649366,9
44026,O=C1CC23CC4C2CC134,2.7136,77.54,-0.2397,-0.031,0.2087,0.136121,27.577,-384.565508,-384.558802,-384.557858,-384.596494,9
44027,O=C1CC23CC4C2NC134,3.0382,73.88,-0.2273,-0.0442,0.1831,0.124367,27.054,-400.597183,-400.590515,-400.58957,-400.628266,9
44028,O=C1CC23CC4C2OC134,3.2503,69.89,-0.2379,-0.0474,0.1905,0.111472,26.54,-420.476669,-420.47005,-420.469105,-420.507744,9
44029,O=C1CC23CC4N2CC134,0.9749,73.94,-0.2211,-0.0419,0.1792,0.123898,27.257,-400.587137,-400.58041,-400.579466,-400.618217,9
44030,O=C1CC23CN4C2CC134,3.1558,74.03,-0.2249,-0.0468,0.1781,0.123855,27.26,-400.586524,-400.579793,-400.578849,-400.617542,9
44031,O=C1CC23NC4C2NC134,3.7555,70.19,-0.2329,-0.0477,0.1852,0.112722,26.493,-416.630082,-416.6235,-416.622556,-416.661025,9
44032,O=C1CC23NC4C2OC134,3.7054,66.32,-0.239,-0.0524,0.1866,0.099667,26.031,-436.507329,-436.500778,-436.499834,-436.538298,9
44033,O=C1CC23OC4C2CC134,3.0456,69.82,-0.2354,-0.0419,0.1935,0.111403,26.586,-420.478974,-420.47238,-420.471435,-420.509876,9
44034,O=C1CC23OC4C2NC134,2.7344,66.22,-0.2323,-0.0579,0.1744,0.099405,26.16,-436.50554,-436.498942,-436.497997,-436.536576,9
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44038,O=C1NC23CC4C2OC134,4.3902,66.88,-0.2451,-0.0049,0.2402,0.10083,25.585,-436.539283,-436.532985,-436.532041,-436.569776,9
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44045,N=C1OC23CCC12CC3,2.7819,75.95,-0.2513,0.024,0.2753,0.148598,29.445,-401.892355,-401.885022,-401.884078,-401.92394,9
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44047,N=C1OC23CCC12OC3,3.1821,68.98,-0.2631,0.0026,0.2657,0.124672,27.784,-437.802257,-437.795244,-437.7943,-437.833526,9
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44052,O=C1CC23CNC12CO3,2.3863,67.94,-0.2286,-0.0353,0.1933,0.123944,28.457,-437.796949,-437.789663,-437.788718,-437.828619,9
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44058,O=C1OC23CCC12NC3,5.0717,67.18,-0.2338,0.001,0.2349,0.125125,27.895,-437.82786,-437.820786,-437.819842,-437.859199,9
44059,O=C1OC23CCC12OC3,4.2028,63.72,-0.2633,-0.0149,0.2484,0.112717,26.764,-457.705669,-457.6988,-457.697856,-457.736877,9
44060,N=C1OC23CCC2C1C3,3.2504,78.33,-0.2413,0.0291,0.2704,0.149878,28.208,-401.875333,-401.868711,-401.867767,-401.905961,9
44061,N=C1OC23CNC2C1C3,2.5715,74.5,-0.2373,0.0206,0.2578,0.138364,27.6,-417.903197,-417.896638,-417.895694,-417.933815,9
44062,N=C1OC23COC2C1C3,3.6918,71.04,-0.25,0.0183,0.2683,0.12551,26.748,-437.777755,-437.771321,-437.770377,-437.808313,9
44063,O=C1CC23CC1C2CO3,2.0148,72.66,-0.239,-0.0166,0.2224,0.136933,27.75,-421.729841,-421.723193,-421.722249,-421.760673,9
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44067,O=C1CC23CNC2C1O3,2.4201,69.44,-0.2384,-0.0279,0.2105,0.124725,27.632,-437.75477,-437.748043,-437.747099,-437.785703,9
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44070,O=C1CC23COC2C1O3,2.7511,65.86,-0.2438,-0.0302,0.2136,0.111853,26.882,-457.630537,-457.623884,-457.62294,-457.661452,9
44071,O=C1NC23CCC2C1C3,4.0365,76.73,-0.2241,0.0234,0.2475,0.149667,28.895,-401.888589,-401.881692,-401.880748,-401.919504,9
44072,O=C1NC23COC2C1C3,4.2193,69.27,-0.2341,0.0092,0.2433,0.125608,27.203,-437.792964,-437.786404,-437.78546,-437.82359,9
44073,O=C1OC23CCC2C1C3,4.4693,72.9,-0.2489,0.0122,0.2611,0.137768,27.214,-421.776705,-421.770237,-421.769293,-421.807261,9
44074,O=C1OC23CNC2C1C3,3.6805,69.14,-0.2438,0.0034,0.2472,0.126194,26.632,-437.804281,-437.797867,-437.796923,-437.834836,9
44075,O=C1OC23COC2C1C3,4.9215,65.64,-0.258,0.0022,0.2601,0.113368,25.765,-457.678539,-457.672255,-457.67131,-457.709027,9
44076,N=C1NC23CCC2OC13,4.1272,74.55,-0.2286,0.0132,0.2419,0.137595,28.371,-417.951211,-417.944171,-417.943227,-417.982523,9
44077,N=C1OC23CCC2CC13,2.9188,77.2,-0.2503,0.0236,0.2738,0.14926,28.745,-401.917427,-401.91031,-401.909365,-401.948897,9
44078,N=C1OC23CCC2NC13,3.6536,73.76,-0.232,0.0156,0.2476,0.13773,28.233,-417.952194,-417.945185,-417.944241,-417.983498,9
44079,N=C1OC23CCC2OC13,3.3508,70.16,-0.2522,0.0003,0.2525,0.125164,27.235,-437.831677,-437.82482,-437.823875,-437.862911,9
44080,N=C1OC23COC2CC13,1.0633,69.94,-0.263,0.0114,0.2744,0.125313,27.081,-437.831915,-437.825075,-437.824131,-437.863164,9
44081,O=C1CC23CCC2CC13,2.952,79.44,-0.2368,-0.0201,0.2167,0.159803,29.957,-385.867712,-385.860219,-385.859275,-385.899764,9
44082,O=C1CC23CCC2CN13,3.8435,76.04,-0.2382,-0.0001,0.2381,0.148933,28.766,-401.925481,-401.918252,-401.917308,-401.957149,9
44083,O=C1CC23CCC2OC13,3.8025,72.19,-0.2311,-0.0368,0.1943,0.13586,28.442,-421.784724,-421.777485,-421.776541,-421.816486,9
44084,O=C1CC23CCN2CC13,3.2836,75.82,-0.2221,-0.0249,0.1973,0.148174,29.038,-401.902973,-401.895649,-401.894705,-401.934886,9
44085,O=C1CC23COC2CC13,1.673,72.26,-0.246,-0.0301,0.2159,0.135978,28.248,-421.786834,-421.779642,-421.778698,-421.818578,9
44086,O=C1CC23COC2CN13,2.5807,68.99,-0.249,-0.0097,0.2393,0.125048,27.078,-437.843311,-437.83639,-437.835446,-437.874677,9
44087,O=C1CC23NCC2NC13,3.6023,72.35,-0.2055,-0.0271,0.1785,0.137001,28.785,-417.944081,-417.936832,-417.935888,-417.975755,9
44088,O=C1CC23NCC2OC13,3.2123,68.65,-0.2213,-0.0403,0.1811,0.124583,27.709,-437.823763,-437.8167,-437.815756,-437.855317,9
44089,O=C1CC23OCC2CC13,2.5356,72.09,-0.235,-0.0283,0.2068,0.135986,28.303,-421.788518,-421.781357,-421.780413,-421.820186,9
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44422,O=C1CN2C3CC12CC3,3.1496,77.43,-0.2243,-0.0133,0.211,0.149088,28.447,-401.871563,-401.864695,-401.863751,-401.902611,9
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44427,O=C1NC2C3CCC12O3,3.3134,69.5,-0.2599,-0.0166,0.2433,0.125462,27.304,-437.782305,-437.775576,-437.774631,-437.813272,9
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44520,N=C1OC2C3CN3C2=C1,2.977,74.16,-0.2434,-0.041,0.2024,0.114553,25.997,-416.740728,-416.734246,-416.733302,-416.771555,9
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44522,N=C1OC2C3OC3C2=C1,3.6906,70.8,-0.251,-0.0512,0.1998,0.101841,25.309,-436.620792,-436.614389,-436.613444,-436.65166,9
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44526,O=C1CC2C3OC3C2=C1,3.8702,72.37,-0.2431,-0.054,0.1891,0.113259,26.274,-420.587269,-420.580634,-420.57969,-420.618395,9
44527,O=C1CC2N3CC3C2=C1,2.8645,76.21,-0.2414,-0.0533,0.1881,0.125689,27.046,-400.702976,-400.696241,-400.695297,-400.734095,9
44528,O=C1NC2C3CC3C2=C1,4.5308,76.02,-0.2421,-0.0344,0.2077,0.126816,26.933,-400.735937,-400.729321,-400.728377,-400.766841,9
44529,O=C1NC2C3CN3C2=C1,3.6692,71.94,-0.245,-0.0384,0.2067,0.115111,26.079,-416.769893,-416.763413,-416.762469,-416.800679,9
44530,O=C1N[C-]2C3[NH2+]C3C2=C1,4.3177,79.57,-0.2259,-0.0515,0.1744,0.114775,28.827,-416.804417,-416.796958,-416.796014,-416.836256,9
44531,O=C1OC2C3CC3C2=C1,5.2905,72.15,-0.2652,-0.0492,0.216,0.114277,25.766,-420.611634,-420.605201,-420.604257,-420.642474,9
44532,N=C1CC2C(O1)C1CN21,2.006,71.61,-0.2487,0.0207,0.2693,0.138645,27.207,-417.975701,-417.968956,-417.968012,-418.006986,9
44533,N=C1CC2C3CC3C2O1,3.3484,75.23,-0.2501,0.0307,0.2808,0.150457,28.002,-401.940253,-401.933373,-401.932429,-401.971707,9
44534,N=C1CC2C3NC3C2O1,4.678,72.18,-0.2372,0.039,0.2762,0.138813,27.274,-417.9777,-417.97095,-417.970006,-418.009049,9
44535,N=C1CC2C3OC3C2O1,4.2703,68.37,-0.2502,0.0324,0.2827,0.125977,26.505,-437.860727,-437.854049,-437.853105,-437.892104,9
44536,N=C1OC2C3CC3C2O1,4.5476,68.26,-0.2512,0.0588,0.31,0.126697,26.23,-437.873667,-437.86713,-437.866185,-437.904771,9
44537,N=C1OC2C3NC3C2O1,5.7868,65.2,-0.2411,0.056,0.2971,0.114989,25.484,-453.907672,-453.901325,-453.900381,-453.938511,9
44538,N=C1OC2C3OC3C2O1,5.2994,61.47,-0.2518,0.0459,0.2977,0.102188,24.68,-473.78968,-473.78342,-473.782476,-473.820511,9
44539,O=C1CC2C(O1)C1CN21,2.7577,66.7,-0.2539,0.0043,0.2582,0.126447,26.268,-437.878329,-437.871748,-437.870804,-437.909473,9
44540,O=C1CC2C3CC3C2C1,3.0129,77.33,-0.2356,-0.0138,0.2218,0.161008,29.284,-385.892026,-385.884844,-385.8839,-385.923795,9
44541,O=C1CC2C3CC3C2N1,3.908,74.45,-0.2387,0.0371,0.2757,0.150775,28.37,-401.966585,-401.959637,-401.958693,-401.998026,9
44542,O=C1CC2C3CC3C2O1,4.4874,70.28,-0.2633,0.015,0.2783,0.13834,27.024,-421.843458,-421.836771,-421.835827,-421.874686,9
44543,O=C1CC2C3CC3N2C1,2.5836,74.31,-0.2163,-0.0224,0.1938,0.14907,28.459,-401.926336,-401.919248,-401.918304,-401.958471,9
44544,O=C1CC2C3CN3C2C1,2.1565,73.66,-0.2363,-0.0232,0.2131,0.149334,28.439,-401.929021,-401.921985,-401.921041,-401.960631,9
44545,O=C1CC2C3NC3C2C1,4.374,74.53,-0.227,0.0009,0.2279,0.149568,28.48,-401.933606,-401.926577,-401.925633,-401.965207,9
44546,O=C1CC2C3NC3C2N1,5.2228,71.34,-0.2311,0.0438,0.2749,0.139252,27.59,-418.0046,-417.9978,-417.996856,-418.03589,9
44547,O=C1CC2C3NC3C2O1,5.6873,67.2,-0.2477,0.0239,0.2716,0.12672,26.273,-437.881707,-437.875152,-437.874208,-437.912854,9
44548,O=C1CC2C3OC3C2C1,4.3341,70.59,-0.2352,-0.0066,0.2286,0.136728,27.726,-421.817215,-421.810255,-421.809311,-421.848838,9
44549,O=C1CC2C3OC3C2N1,4.8301,67.57,-0.2398,0.0367,0.2765,0.12643,26.816,-437.888047,-437.881324,-437.88038,-437.919349,9
44550,O=C1CC2C3OC3C2O1,5.3225,63.44,-0.2665,0.016,0.2825,0.113887,25.503,-457.764227,-457.757745,-457.756801,-457.795388,9
44551,O=C1NC2C3CC3C2N1,4.2356,70.43,-0.2326,0.0665,0.2992,0.139295,28.258,-418.025666,-418.018644,-418.0177,-418.057018,9
44552,O=C1NC2C3CC3C2O1,5.1053,66.97,-0.257,0.0602,0.3171,0.126947,26.742,-437.905449,-437.898687,-437.897743,-437.936878,9
44553,O=C1NC2C3NC3C2N1,5.6119,67.36,-0.2306,0.0667,0.2973,0.12801,27.156,-434.0619,-434.05522,-434.054275,-434.09283,9
44554,O=C1NC2C3NC3C2O1,6.2789,63.8,-0.249,0.06,0.309,0.115562,25.752,-453.940685,-453.934266,-453.933321,-453.971513,9
44555,O=C1NC2C3OC3C2N1,4.9947,63.69,-0.2391,0.0593,0.2984,0.115145,26.432,-453.945126,-453.938509,-453.937565,-453.976065,9
44556,O=C1NC2C3OC3C2O1,5.8127,60.12,-0.2615,0.0514,0.3129,0.102731,24.988,-473.823126,-473.816781,-473.815837,-473.85396,9
44557,O=C1OC2C3CC3C2O1,5.3616,63.26,-0.2886,0.043,0.3317,0.114868,25.019,-457.782366,-457.776059,-457.775114,-457.813251,9
44558,O=C1OC2C3NC3C2O1,6.6196,60.18,-0.2602,0.0506,0.3108,0.103183,24.248,-473.816998,-473.810877,-473.809933,-473.847665,9
44559,O=C1OC2C3OC3C2O1,6.1614,56.49,-0.2864,0.0411,0.3276,0.090365,23.448,-493.698486,-493.692452,-493.691508,-493.729137,9
44560,N=C1OC2C3CC3CC12,2.8591,74.98,-0.2592,0.026,0.2852,0.150708,27.987,-401.948416,-401.941536,-401.940591,-401.979753,9
44561,N=C1OC2C3CC3NC12,3.6301,71.75,-0.2278,0.0194,0.2472,0.139082,27.597,-417.983381,-417.976624,-417.97568,-418.014549,9
44562,N=C1OC2C3CC3OC12,3.2534,68.22,-0.252,0.01,0.2619,0.126156,26.653,-437.861207,-437.854542,-437.853597,-437.892419,9
44563,N=C1OC2C3CN3CC12,1.748,71.55,-0.2413,0.0174,0.2587,0.138882,27.091,-417.981541,-417.974785,-417.973841,-418.01283,9
44564,N=C1OC2C3NC3CC12,4.1514,71.95,-0.2462,0.0331,0.2794,0.139164,27.173,-417.98829,-417.98158,-417.980635,-418.019427,9
44565,N=C1OC2C3OC3CC12,3.7582,68.2,-0.2586,0.0258,0.2844,0.126383,26.363,-437.872093,-437.865484,-437.86454,-437.903171,9
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44567,O=C1CC2C3CC3CC12,2.8594,77.61,-0.2364,-0.0188,0.2176,0.161111,29.306,-385.898752,-385.891582,-385.890638,-385.930289,9
44568,O=C1CC2C3CC3CN12,3.799,74.93,-0.242,0.0196,0.2616,0.150651,27.936,-401.966347,-401.959455,-401.958511,-401.9976,9
44569,O=C1CC2C3CC3OC12,3.497,70.44,-0.2284,-0.0323,0.1961,0.136821,27.93,-421.811818,-421.804879,-421.803934,-421.843187,9
44570,O=C1CC2C3CN3CC12,2.3681,74.46,-0.2317,-0.0268,0.2049,0.14954,28.301,-401.933877,-401.926871,-401.925927,-401.965305,9
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44572,O=C1CC2C3OC3CC12,4.0125,71.02,-0.2374,-0.0143,0.2231,0.137072,27.59,-421.828487,-421.8216,-421.820655,-421.859817,9
44573,O=C1CC2C3OC3CN12,4.3272,68.11,-0.2455,0.0163,0.2618,0.126497,26.216,-437.891898,-437.885288,-437.884344,-437.922955,9
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44575,O=C1NC2C3CC3CC12,3.7265,74.01,-0.2435,0.0286,0.2721,0.150751,28.411,-401.970038,-401.96301,-401.962066,-402.001547,9
44576,O=C1NC2C3CC3OC12,4.5239,67.21,-0.235,0.0164,0.2514,0.126268,27.08,-437.883466,-437.876657,-437.875713,-437.914841,9
44577,O=C1NC2C3CN3CC12,2.9762,70.54,-0.2332,0.0201,0.2533,0.138947,27.519,-418.003453,-417.996546,-417.995602,-418.034928,9
44578,O=C1NC2C3NC3CC12,4.9675,70.91,-0.2381,0.0317,0.2698,0.139375,27.498,-418.011901,-418.005085,-418.004141,-418.043124,9
44579,O=C1NC2C3OC3CC12,4.4385,67.22,-0.2462,0.0252,0.2714,0.12661,26.679,-437.896201,-437.889496,-437.888552,-437.927349,9
44580,O=C1OC2C3CC3CC12,4.2903,69.89,-0.2669,0.009,0.2759,0.1387,26.954,-421.852823,-421.8461,-421.845156,-421.884077,9
44581,O=C1OC2C3CC3NC12,5.0393,66.57,-0.2337,0.0031,0.2368,0.127099,26.564,-437.887773,-437.881178,-437.880234,-437.918841,9
44582,O=C1OC2C3CC3OC12,4.2365,63.03,-0.254,-0.0077,0.2463,0.114174,25.623,-457.764505,-457.758004,-457.75706,-457.795609,9
44583,O=C1OC2C3CN3CC12,2.9248,66.54,-0.2462,-0.0003,0.2458,0.126877,26.055,-437.885486,-437.878891,-437.877947,-437.916682,9
44584,O=C1OC2C3NC3CC12,5.5291,66.92,-0.2586,0.0175,0.2761,0.127208,26.104,-437.89329,-437.886756,-437.885812,-437.924331,9
44585,O=C1OC2C3OC3CC12,5.359,63.2,-0.2723,0.009,0.2813,0.114446,25.284,-457.776464,-457.770032,-457.769088,-457.807445,9
44586,N=C1OC2C3CC=C1C23,3.2611,75.74,-0.2396,-0.0383,0.2013,0.126777,26.094,-400.698199,-400.691879,-400.690935,-400.728701,9
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44590,O=C1CC2C3N2CC=C13,1.9336,74.48,-0.2477,-0.0444,0.2033,0.12615,26.252,-400.699331,-400.69286,-400.691916,-400.730098,9
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44595,O=C1OC2C3CC=C1C23,4.4559,70.21,-0.2453,-0.05,0.1954,0.114683,25.075,-420.60025,-420.594085,-420.593141,-420.630686,9
44596,O=C1OC2C3NC=C1C23,5.5092,66.18,-0.2018,-0.0392,0.1626,0.103056,25.068,-436.647829,-436.641541,-436.640596,-436.678385,9
44597,N=C1OC2C3CCC1C23,2.8992,74.71,-0.247,0.0251,0.2721,0.15166,27.125,-401.966083,-401.959558,-401.958613,-401.996903,9
44598,N=C1OC2C3COC1C23,3.7448,68.13,-0.2538,0.0111,0.2649,0.127415,25.651,-437.880349,-437.874005,-437.873061,-437.911101,9
44599,N=C1OC2C3OCC1C23,2.8994,67.89,-0.241,0.0176,0.2586,0.127379,25.573,-437.879217,-437.872934,-437.87199,-437.9099,9
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44601,O=C1CC2C3CCC1C23,2.8756,76.88,-0.2336,-0.0124,0.2212,0.162556,28.272,-385.924303,-385.917466,-385.916522,-385.955567,9
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44607,O=C1CN2C3COC1C23,3.0086,67.33,-0.2338,-0.0266,0.2072,0.126497,25.971,-437.874002,-437.867466,-437.866522,-437.905013,9
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44609,O=C1NC2C3CCN1C23,4.2466,69.75,-0.2326,0.0307,0.2633,0.140301,26.633,-418.031005,-418.024561,-418.023617,-418.061631,9
44610,O=C1NC2C3COC1C23,4.7526,66.89,-0.2309,0.0151,0.246,0.127644,26.21,-437.90503,-437.898546,-437.897602,-437.935826,9
44611,O=C1NC2C3OCC1C23,3.496,66.75,-0.2318,0.0205,0.2523,0.127752,25.96,-437.906362,-437.900017,-437.899073,-437.936986,9
44612,O=C1OC2C3CCC1C23,4.198,69.55,-0.2637,0.0088,0.2725,0.139514,26.167,-421.868325,-421.861952,-421.861008,-421.899036,9
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44808,O=C1CN2CC12C1CO1,1.139,69.64,-0.25,-0.0279,0.2221,0.123652,28.653,-437.826744,-437.819043,-437.818099,-437.859685,9
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44810,O=C1NC2CC12C1CN1,3.5988,73.03,-0.2389,-0.0007,0.2382,0.137327,29.5,-417.968105,-417.960376,-417.959432,-418.000797,9
44811,O=C1NC2CC12C1CO1,2.221,68.97,-0.2496,0.0045,0.2541,0.124514,28.693,-437.848297,-437.840651,-437.839707,-437.881027,9
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44817,N=C1OC2CC12CC#C,2.1742,75.34,-0.2623,0.0155,0.2778,0.122887,31.044,-400.683348,-400.675107,-400.674163,-400.716627,9
44818,N=C1OC2CC12CC#N,1.6003,70.43,-0.2767,0.0009,0.2775,0.11257,28.968,-416.790287,-416.782398,-416.781454,-416.82349,9
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44824,O=C1CC2OC12CC#N,6.024,66.51,-0.2614,-0.0434,0.218,0.09933,28.594,-436.668955,-436.660981,-436.660037,-436.702401,9
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44844,N=C1OC2CC1C1OC21,1.7036,67.58,-0.2642,0.0187,0.283,0.127674,25.536,-437.879168,-437.873079,-437.872134,-437.909475,9
44845,N=C1OC2CC1N1CC21,3.9014,72.36,-0.2491,0.0242,0.2733,0.139954,26.302,-417.987794,-417.981604,-417.98066,-418.018101,9
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44847,N=C1OC2OC1C1NC21,3.0058,64.37,-0.2554,0.016,0.2713,0.116033,24.844,-453.917549,-453.911561,-453.910617,-453.947805,9
44848,N=C1OC2OC1C1OC21,1.8247,60.23,-0.2759,0.0059,0.2818,0.103188,24.102,-473.79825,-473.792349,-473.791405,-473.828485,9
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44851,O=C1CC2CC1C1NC21,2.5136,73.91,-0.2308,-0.0098,0.221,0.151374,27.377,-401.954888,-401.948424,-401.947479,-401.985545,9
44852,O=C1CC2CC1C1OC21,1.8757,69.89,-0.2407,-0.0187,0.2221,0.138597,26.614,-421.838423,-421.832052,-421.831108,-421.869049,9
44853,O=C1CC2CC1N1CC21,3.8754,74.3,-0.2332,-0.0141,0.2191,0.150802,27.443,-401.946091,-401.939598,-401.938654,-401.976737,9
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44858,O=C1CC2OC1C1OC21,2.1313,62.94,-0.2435,-0.03,0.2135,0.114108,25.248,-457.753815,-457.74761,-457.746666,-457.784394,9
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44860,O=C1NC2CC1C1CC21,3.7037,73.87,-0.2313,0.0274,0.2587,0.152232,27.379,-401.976199,-401.96982,-401.968876,-402.006633,9
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44864,O=C1OC2CC1C1CC21,4.3444,69.98,-0.2539,0.016,0.2698,0.139842,26.102,-421.857368,-421.851201,-421.850257,-421.887715,9
44865,O=C1OC2CC1C1NC21,3.6795,66.38,-0.2525,0.0111,0.2636,0.128364,25.3,-437.898302,-437.892273,-437.891329,-437.928563,9
44866,O=C1OC2CC1C1OC21,2.5719,62.33,-0.2692,0.0002,0.2694,0.115498,24.588,-457.779774,-457.773828,-457.772884,-457.810012,9
44867,O=C1OC2CC1N1CC21,5.0262,66.92,-0.2544,0.0062,0.2605,0.127784,25.365,-437.888683,-437.882629,-437.881685,-437.918934,9
44868,O=C1OC2OC1C1CC21,3.7609,62.75,-0.263,0.003,0.266,0.115498,24.637,-457.784588,-457.778625,-457.777681,-457.81484,9
44869,O=C1OC2OC1C1NC21,3.545,59.21,-0.2618,-0.003,0.2588,0.103827,23.905,-473.817258,-473.811411,-473.810467,-473.84745,9
44870,O=C1OC2OC1C1OC21,1.9653,55.15,-0.2756,-0.0139,0.2617,0.090973,23.168,-493.697298,-493.691539,-493.690595,-493.727466,9
44871,N=C1OC2CC1C21CC1,3.1145,77.75,-0.252,0.0313,0.2833,0.149609,28.901,-401.921551,-401.914495,-401.913551,-401.952827,9
44872,N=C1OC2CC1C21CN1,4.0896,74.34,-0.2495,0.0283,0.2779,0.138323,28.0,-417.962493,-417.955607,-417.954663,-417.993642,9
44873,N=C1OC2CC1C21CO1,4.0567,70.45,-0.2542,0.0253,0.2796,0.125652,27.216,-437.844514,-437.837746,-437.836802,-437.875598,9
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44875,O=C1CC2CC1C21CN1,4.2361,76.11,-0.2295,-0.0061,0.2234,0.149517,28.957,-401.924364,-401.917243,-401.916299,-401.955763,9
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44878,O=C1CC2NC1C21CO1,2.934,68.99,-0.2322,-0.0208,0.2114,0.125479,27.397,-437.843085,-437.836178,-437.835233,-437.874414,9
44879,O=C1CC2OC1C21CC1,3.116,72.31,-0.2301,-0.0174,0.2127,0.13633,28.615,-421.795323,-421.78816,-421.787216,-421.826879,9
44880,O=C1CC2OC1C21CN1,3.8346,68.86,-0.2333,-0.0216,0.2117,0.125081,27.702,-437.836033,-437.829043,-437.828099,-437.86745,9
44881,O=C1CC2OC1C21CO1,3.1609,65.07,-0.2394,-0.0271,0.2122,0.112389,26.933,-457.719254,-457.712366,-457.711421,-457.750637,9
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44885,O=C1NC2CC1C21CO1,4.5313,68.79,-0.241,0.0155,0.2565,0.125814,27.59,-437.864724,-437.857865,-437.856921,-437.895847,9
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44890,N=C1OC2CC1C2C#N,2.3007,71.76,-0.2783,-0.0097,0.2686,0.114864,26.849,-416.808666,-416.801774,-416.80083,-416.840082,9
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44903,N=C1OC2CC1C=CC2,3.1535,77.21,-0.2466,0.0051,0.2517,0.151654,27.829,-401.986578,-401.979873,-401.978928,-402.01742,9
44904,N=C1OC2CC1N=CO2,3.2076,65.35,-0.2693,-0.0045,0.2649,0.116485,25.051,-453.973925,-453.967709,-453.966765,-454.004461,9
44905,N=C1OC2CC=CC1O2,2.6074,69.79,-0.257,-0.0074,0.2496,0.12734,26.41,-437.909222,-437.902725,-437.901781,-437.939965,9
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44913,O=C1OC2CC1N=CO2,4.0415,60.29,-0.2703,-0.0176,0.2527,0.104331,24.1,-473.874618,-473.86855,-473.867606,-473.90507,9
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44915,N=C1NC2CC1OC2=N,1.9703,71.66,-0.2451,0.0039,0.249,0.128341,27.021,-434.087296,-434.080668,-434.079724,-434.118222,9
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44917,N=C1OC2CC1CC2=O,2.5917,69.56,-0.2481,-0.0356,0.2125,0.126723,26.986,-437.925687,-437.91895,-437.918006,-437.956875,9
44918,N=C1OC2CC1NC2=O,2.7018,66.25,-0.2517,-0.006,0.2457,0.11606,26.191,-453.988508,-453.981997,-453.981052,-454.019385,9
44919,N=C1OC2CC1OC2=N,2.5683,67.91,-0.2711,-0.0008,0.2703,0.115689,25.918,-453.965562,-453.959105,-453.958161,-453.996421,9
44920,N=C1OC2CC1OC2=O,3.8318,62.56,-0.2724,-0.0176,0.2547,0.103467,24.992,-473.864342,-473.858021,-473.857077,-473.895138,9
44921,N=C1OC2OC1CC2=O,1.009,61.94,-0.2567,-0.043,0.2136,0.102584,25.516,-473.84776,-473.841242,-473.840298,-473.878834,9
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44923,O=C1CC2CC1NC2=O,2.6913,68.2,-0.2396,-0.0282,0.2114,0.127113,27.241,-437.949976,-437.943194,-437.94225,-437.981159,9
44924,O=C1CC2CC1OC2=O,3.9494,64.27,-0.2577,-0.0419,0.2158,0.114554,26.033,-457.825988,-457.819395,-457.818451,-457.857105,9
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44956,O=C1CC2COCC1O2,2.3546,66.86,-0.235,-0.0226,0.2125,0.138129,27.422,-458.985304,-458.978458,-458.977513,-459.016496,9
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44960,O=C1CN2CC1OCC2,2.3172,70.3,-0.2084,-0.0336,0.1748,0.150525,28.143,-439.086529,-439.079599,-439.078655,-439.117699,9
44961,O=C1NC2CC1CCC2,3.7323,77.15,-0.2327,0.0336,0.2663,0.175904,29.635,-403.21757,-403.210446,-403.209502,-403.248768,9
44962,O=C1NC2CC1COC2,3.9781,70.64,-0.2379,0.0281,0.266,0.151902,27.928,-439.132257,-439.125434,-439.124489,-439.163227,9
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44964,O=C1OC2CC1CCC2,4.2994,73.27,-0.2583,0.0158,0.2741,0.163631,28.281,-423.097208,-423.090326,-423.089382,-423.128276,9
44965,O=C1OC2CC1CCO2,3.6045,66.14,-0.2674,0.0045,0.2719,0.139716,26.715,-459.019314,-459.012716,-459.011772,-459.050182,9
44966,O=C1OC2CC1COC2,4.6609,66.8,-0.2627,0.0109,0.2736,0.139408,26.696,-459.010759,-459.004122,-459.003178,-459.041675,9
44967,O=C1OC2CC1NCC2,3.469,70.2,-0.2278,0.01,0.2377,0.152372,27.673,-439.133106,-439.126341,-439.125397,-439.164068,9
44968,O=C1OC2CC1OCC2,4.1487,66.66,-0.2502,-0.0036,0.2467,0.139392,26.901,-459.008365,-459.001709,-459.000764,-459.039275,9
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44970,O=C1OC2CNCC1O2,4.2095,63.19,-0.2416,0.0091,0.2507,0.127809,26.266,-475.057102,-475.050558,-475.049613,-475.087911,9
44971,O=C1OC2COCC1O2,3.4241,59.62,-0.2624,-0.0006,0.2618,0.115093,25.292,-494.933621,-494.92721,-494.926266,-494.964399,9
44972,N=C1CC2(CC2O1)C#C,2.4453,77.15,-0.2476,0.0177,0.2653,0.124008,30.369,-400.719827,-400.712036,-400.711092,-400.752178,9
44973,N=C1CC2(CC2O1)C#N,2.8874,71.66,-0.273,0.002,0.275,0.113807,28.185,-416.825622,-416.818211,-416.817267,-416.857794,9
44974,N=C1CC2CC2(O1)C#C,2.8046,77.59,-0.2453,0.0182,0.2634,0.123913,30.322,-400.718917,-400.711154,-400.71021,-400.751229,9
44975,N=C1CC2CC2(O1)C#N,3.4591,71.98,-0.272,0.0008,0.2728,0.113556,28.253,-416.822853,-416.81544,-416.814496,-416.855018,9
44976,N=C1NC2(CC2O1)C#C,3.219,74.4,-0.2236,0.018,0.2416,0.112045,30.534,-416.769795,-416.761892,-416.760947,-416.802142,9
44977,N=C1NC2(CC2O1)C#N,3.3395,68.56,-0.2506,0.0017,0.2523,0.102201,27.958,-432.874437,-432.86714,-432.866196,-432.906284,9
44978,N=C1OC2CC2(O1)C#C,4.0612,70.33,-0.2495,0.0077,0.2573,0.099855,28.674,-436.643252,-436.635828,-436.634884,-436.675221,9
44979,N=C1OC2CC2(O1)C#N,4.5104,64.94,-0.2733,-0.0148,0.2584,0.089455,26.631,-452.744955,-452.737884,-452.736939,-452.77675,9
44980,O=C1CC2(CC2N1)C#C,3.2698,76.09,-0.2434,0.021,0.2645,0.124423,30.713,-400.747442,-400.739596,-400.738651,-400.779724,9
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44982,O=C1CC2(CC2O1)C#C,3.5977,71.9,-0.2581,0.0011,0.2592,0.111842,29.397,-420.622195,-420.614591,-420.613647,-420.654344,9
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45019,N=C1NC(=O)OC2CC12,2.2482,68.33,-0.2659,-0.0078,0.2581,0.115074,27.432,-453.987491,-453.980393,-453.979449,-454.0193,9
45020,N=C1NC2CC2C(=O)N1,2.4319,72.13,-0.2286,-0.0056,0.2229,0.127659,28.854,-434.110292,-434.102943,-434.101999,-434.142232,9
45021,N=C1OC(=O)CC2CC12,3.3511,71.22,-0.2727,-0.018,0.2547,0.125923,28.179,-437.929426,-437.922137,-437.921193,-437.961447,9
45022,N=C1OC(=O)CC2NC12,4.2908,67.9,-0.269,-0.0191,0.2499,0.1145,27.336,-453.969482,-453.962346,-453.961402,-454.00138,9
45023,N=C1OC(=O)CC2OC12,3.4727,64.16,-0.2831,-0.0317,0.2514,0.101572,26.615,-473.850302,-473.843225,-473.84228,-473.882256,9
45024,N=C1OC(=O)CN2CC12,1.8095,68.2,-0.2561,-0.0288,0.2273,0.114032,27.346,-453.960023,-453.952864,-453.95192,-453.991903,9
45025,N=C1OC(=O)NC2CC12,4.2793,68.01,-0.2619,-0.0029,0.259,0.114845,27.63,-453.98791,-453.980713,-453.979769,-454.01993,9
45026,N=C1OC(=O)OC2CC12,3.7526,64.33,-0.2884,-0.0128,0.2756,0.101846,26.527,-473.856791,-473.849771,-473.848827,-473.888743,9
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45031,O=C1CC2CN2C(=O)C1,3.1115,69.47,-0.2517,-0.0325,0.2192,0.124859,28.45,-437.915514,-437.908027,-437.907083,-437.947999,9
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45056,O=C1CN2CC2C11CO1,2.8603,68.83,-0.2385,-0.0465,0.192,0.1243,28.169,-437.851866,-437.844581,-437.843637,-437.883769,9
45057,O=C1NC2CC2C11CC1,3.527,76.29,-0.237,0.0274,0.2644,0.149683,29.936,-401.97021,-401.962762,-401.961818,-402.001953,9
45058,O=C1NC2CC2C11CN1,3.2286,72.89,-0.2444,0.0149,0.2593,0.13854,28.982,-418.011717,-418.004427,-418.003483,-418.043345,9
45059,O=C1NC2CC2C11CO1,4.3962,69.15,-0.2455,0.0038,0.2493,0.125504,28.338,-437.887214,-437.880013,-437.879069,-437.918829,9
45060,O=C1OC2CC2C11CC1,4.1954,72.03,-0.2695,0.009,0.2784,0.137106,28.614,-421.845235,-421.838036,-421.837092,-421.87684,9
45061,O=C1OC2CC2C11CN1,3.1517,68.69,-0.2603,-0.0058,0.2545,0.125974,27.619,-437.885553,-437.878535,-437.877591,-437.917008,9
45062,O=C1OC2CC2C11CO1,4.4767,65.0,-0.2679,-0.0159,0.252,0.112831,27.08,-457.76059,-457.753615,-457.752671,-457.792089,9
45063,N=C1OC2CC2C1C#C,3.0037,74.52,-0.2563,0.0171,0.2734,0.124293,29.87,-400.710798,-400.70308,-400.702136,-400.743294,9
45064,N=C1OC2CC2C1C#N,5.3162,69.59,-0.2734,-0.0019,0.2716,0.11402,27.782,-416.81745,-416.810108,-416.809164,-416.849719,9
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45071,O=C1CC2OC2C1C#C,3.1893,70.5,-0.2483,-0.0285,0.2198,0.111123,29.314,-420.596446,-420.588686,-420.587742,-420.62914,9
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45076,O=C1NC2CC2C1C#N,6.2889,68.98,-0.2621,-0.0005,0.2616,0.114576,28.054,-416.846598,-416.839205,-416.83826,-416.878792,9
45077,O=C1OC2CC2C1C#C,4.089,69.73,-0.2634,0.0003,0.2637,0.112202,28.865,-420.613472,-420.605933,-420.604989,-420.645762,9
45078,O=C1OC2CC2C1C#N,5.6428,64.87,-0.2943,-0.0198,0.2745,0.101897,26.794,-436.718765,-436.711597,-436.710652,-436.750843,9
45079,N=C1OC2CC2C2CC12,3.1606,76.81,-0.246,0.0226,0.2686,0.150178,28.928,-401.934138,-401.927051,-401.926107,-401.965583,9
45080,N=C1OC2CC2C2NC12,3.3509,73.65,-0.2427,0.0168,0.2595,0.138802,28.036,-417.976348,-417.969411,-417.968467,-418.00772,9
45081,N=C1OC2CC2C2OC12,3.5112,70.0,-0.2553,0.0018,0.2571,0.126024,27.256,-437.859335,-437.85248,-437.851536,-437.890696,9
45082,N=C1OC2CC2N2CC12,2.6648,73.75,-0.2345,0.0105,0.245,0.138004,28.145,-417.96517,-417.958189,-417.957245,-417.996565,9
45083,O=C1CC2CC2C2CC12,3.253,78.26,-0.2275,-0.007,0.2205,0.161755,29.768,-385.896169,-385.888914,-385.88797,-385.927714,9
45084,O=C1CC2CC2C2CN12,3.7669,74.96,-0.2422,0.0076,0.2498,0.150481,28.471,-401.949114,-401.94211,-401.941166,-401.980314,9
45085,O=C1CC2CC2C2NC12,3.1591,75.0,-0.2289,-0.0133,0.2156,0.150377,28.879,-401.939735,-401.932629,-401.931685,-401.971175,9
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45087,O=C1CC2CC2N2CC12,2.2574,74.9,-0.2305,-0.0261,0.2044,0.14927,29.052,-401.924538,-401.917288,-401.916344,-401.956492,9
45088,O=C1CC2CN2C2CC12,2.9701,75.39,-0.2352,-0.0149,0.2204,0.149683,28.963,-401.929323,-401.922204,-401.921259,-401.960723,9
45089,O=C1CC2NC2C2CC12,3.5341,75.1,-0.2295,-0.0078,0.2217,0.150274,28.927,-401.941106,-401.933952,-401.933008,-401.972747,9
45090,O=C1CC2NC2C2CN12,4.9902,71.97,-0.2389,0.0135,0.2524,0.138888,27.702,-417.993679,-417.986799,-417.985855,-418.0248,9
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45094,O=C1CC2OC2C2CN12,4.169,68.21,-0.2487,0.0043,0.253,0.126052,26.934,-437.876806,-437.869998,-437.869054,-437.907939,9
45095,O=C1CC2OC2C2NC12,2.5649,67.77,-0.2395,-0.024,0.2156,0.125928,27.343,-437.861157,-437.854256,-437.853312,-437.892538,9
45096,O=C1CC2OC2C2OC12,2.2593,64.08,-0.2533,-0.0388,0.2145,0.113115,26.549,-457.74215,-457.735328,-457.734384,-457.773529,9
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45112,N=C1NC2CC2NC1=O,5.4573,71.95,-0.224,-0.027,0.197,0.127454,29.053,-434.094545,-434.087042,-434.086098,-434.127033,9
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45114,N=C1NC2CC2OC1=O,4.9877,67.79,-0.2356,-0.0466,0.189,0.114504,27.949,-453.962565,-453.955234,-453.95429,-453.995005,9
45115,N=C1OC2CC2CC1=O,4.6879,70.83,-0.2492,-0.0603,0.1889,0.125144,28.544,-437.890387,-437.882965,-437.88202,-437.922613,9
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45128,N=C1OC2CC2CC=C1,3.7172,80.35,-0.2503,-0.0374,0.2129,0.149798,29.595,-401.941533,-401.934088,-401.933144,-401.973517,9
45129,N=C1OC2CC2NC=C1,5.4496,78.82,-0.204,-0.016,0.188,0.13858,29.516,-417.986487,-417.978966,-417.978022,-418.018765,9
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45135,O=C1CN2CC2CC=C1,3.7632,78.89,-0.2226,-0.0563,0.1663,0.14934,29.696,-401.939129,-401.931484,-401.93054,-401.971382,9
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45140,N=C1OC2CC3(CC3)C12,2.6576,77.09,-0.2575,0.0267,0.2842,0.148508,29.611,-401.917112,-401.909634,-401.90869,-401.949192,9
45141,N=C1OC2CC3(CN3)C12,3.9672,73.94,-0.2491,0.0251,0.2742,0.137185,28.714,-417.956429,-417.949114,-417.948169,-417.98841,9
45142,N=C1OC2CC3(CO3)C12,3.8356,70.26,-0.2643,0.0185,0.2828,0.124396,27.977,-437.83952,-437.832309,-437.831365,-437.871451,9
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45465,N=C1OC2COC2C=C1,2.4287,72.79,-0.2566,-0.0487,0.2079,0.126609,27.076,-437.875014,-437.867983,-437.867039,-437.906857,9
45466,O=C1CC2CCC2C=C1,3.7242,82.31,-0.2333,-0.0467,0.1865,0.161805,29.602,-385.917376,-385.909945,-385.909001,-385.94935,9
45467,O=C1CC2CCN2C=C1,5.2003,82.25,-0.2077,-0.0302,0.1776,0.15012,28.895,-401.969102,-401.961654,-401.96071,-402.001233,9
45468,O=C1CC2COC2C=C1,2.1299,74.5,-0.2429,-0.0584,0.1845,0.137712,27.971,-421.835448,-421.828107,-421.827163,-421.867823,9
45469,O=C1CC2OCC2C=C1,4.2938,75.1,-0.2385,-0.0532,0.1853,0.137792,27.872,-421.841317,-421.834094,-421.83315,-421.873322,9
45470,O=C1CN2CCC2C=C1,3.4173,78.83,-0.2082,-0.0524,0.1557,0.149775,28.828,-401.954617,-401.947242,-401.946298,-401.986643,9
45471,O=C1NC2CCC2C=C1,4.2469,78.34,-0.2383,-0.0307,0.2076,0.150872,29.067,-401.988042,-401.98072,-401.979776,-402.019919,9
45472,O=C1NC2COC2C=C1,2.7978,70.66,-0.2508,-0.0441,0.2067,0.126908,27.468,-437.905671,-437.898507,-437.897563,-437.937653,9
45473,O=C1OC2CCC2C=C1,4.9312,74.49,-0.262,-0.0458,0.2162,0.138288,27.801,-421.862476,-421.855391,-421.854446,-421.894175,9
45474,O=C1OC2COC2C=C1,3.0543,66.9,-0.2688,-0.06,0.2088,0.114272,26.206,-457.778445,-457.771518,-457.770574,-457.810239,9
45475,N=C1OC2CCC3C2C13,3.4191,75.67,-0.2504,0.0265,0.2769,0.151802,27.109,-401.973579,-401.967055,-401.96611,-402.004403,9
45476,N=C1OC2CCC3C2N13,4.3509,71.68,-0.2506,0.0261,0.2767,0.139791,26.208,-418.012304,-418.005915,-418.004971,-418.043053,9
45477,N=C1OC2CCN3C2C13,3.1619,72.43,-0.248,0.0095,0.2574,0.139884,26.261,-418.007299,-418.000917,-417.999973,-418.037983,9
45478,N=C1OC2COC3C2C13,3.735,68.85,-0.2497,0.022,0.2717,0.127436,25.597,-437.887693,-437.881423,-437.880478,-437.918342,9
45479,N=C1OC2OCC3C2C13,2.9107,68.17,-0.2624,0.0165,0.2789,0.127852,25.476,-437.89846,-437.892178,-437.891234,-437.929196,9
45480,N=C1OC2OCC3C2N13,3.2408,64.37,-0.2582,0.0151,0.2733,0.11582,24.568,-453.935356,-453.929227,-453.928283,-453.965976,9
45481,O=C1CC2CCC3C1N23,2.5936,73.97,-0.2376,-0.0231,0.2146,0.150857,27.408,-401.96572,-401.958995,-401.95805,-401.996919,9
45482,O=C1CC2CCC3C2C13,3.3253,77.46,-0.2317,-0.0101,0.2217,0.162693,28.213,-385.926138,-385.91932,-385.918376,-385.957369,9
45483,O=C1CC2CCC3C2N13,4.0903,73.47,-0.2436,-0.0055,0.2381,0.151139,27.156,-401.973419,-401.966787,-401.965842,-402.004448,9
45484,O=C1CC2CCN3C2C13,3.242,74.29,-0.2331,-0.0248,0.2083,0.150844,27.326,-401.960389,-401.95371,-401.952766,-401.991496,9
45485,O=C1CC2COC3C2C13,3.9121,70.72,-0.2348,-0.0129,0.2219,0.138489,26.664,-421.843269,-421.836707,-421.835763,-421.874323,9
45486,O=C1CC2OCC3C2C13,2.9041,70.52,-0.2362,-0.0182,0.2181,0.138477,26.725,-421.846604,-421.839965,-421.83902,-421.877798,9
45487,O=C1CC2OCC3C2N13,3.3327,66.83,-0.2482,-0.0137,0.2346,0.126707,25.749,-437.891573,-437.885088,-437.884144,-437.92264,9
45488,O=C1CN2CCC3C2C13,2.765,74.19,-0.2197,-0.0167,0.2029,0.151043,27.308,-401.956516,-401.949862,-401.948917,-401.987588,9
45489,O=C1NC2CCC3C2C13,4.0502,73.99,-0.2354,0.0271,0.2625,0.15217,27.369,-401.995985,-401.989426,-401.988481,-402.02677,9
45490,O=C1NC2CCC3C2N13,4.9905,70.03,-0.2457,0.025,0.2708,0.140319,26.369,-418.037421,-418.031016,-418.030072,-418.068111,9
45491,O=C1NC2CCN3C2C13,4.0198,70.68,-0.2411,0.0091,0.2501,0.140248,26.517,-418.029376,-418.022954,-418.02201,-418.060043,9
45492,O=C1NC2COC3C2C13,4.3906,67.24,-0.2411,0.0222,0.2634,0.127866,25.818,-437.910821,-437.904532,-437.903587,-437.941412,9
45493,O=C1OC2CCC3C2C13,4.671,70.27,-0.2592,0.01,0.2692,0.13965,26.145,-421.875575,-421.869202,-421.868258,-421.906308,9
45494,O=C1OC2CCC3C2N13,5.2455,66.41,-0.2686,0.0099,0.2784,0.127677,25.228,-437.916077,-437.909836,-437.908892,-437.946738,9
45495,O=C1OC2CCN3C2C13,3.9065,67.01,-0.2548,-0.0082,0.2466,0.127702,25.316,-437.907838,-437.901603,-437.900658,-437.938442,9
45496,O=C1OC2COC3C2C13,4.8489,63.53,-0.2569,0.0048,0.2616,0.115293,24.624,-457.789668,-457.783558,-457.782614,-457.820216,9
45497,O=C1OC2OCC3C2C13,4.5516,62.88,-0.2671,-0.0009,0.2662,0.115707,24.506,-457.799285,-457.79317,-457.792226,-457.829896,9
45498,O=C1OC2OCC3C2N13,4.5786,59.2,-0.2785,-0.0021,0.2763,0.103644,23.625,-473.837999,-473.832009,-473.831065,-473.868536,9
45499,N=C1CC2=CCCC2O1,3.1397,79.97,-0.2492,0.0013,0.2505,0.150443,28.641,-401.982715,-401.975498,-401.974554,-402.014514,9
45500,N=C1CC2=CCOC2O1,3.1787,72.94,-0.2564,-0.0125,0.244,0.126401,27.022,-437.902064,-437.895066,-437.894121,-437.933799,9
45501,N=C1NC2=CCOC2O1,2.9958,70.78,-0.2283,0.004,0.2323,0.115362,26.552,-453.957881,-453.951065,-453.950121,-453.989265,9
45502,N=C1NC2=NCCC2O1,2.3209,73.07,-0.244,0.0031,0.2471,0.128147,27.031,-434.102679,-434.095873,-434.094929,-434.13391,9
45503,O=C1CC2=CCCC2N1,3.6375,78.95,-0.236,0.007,0.243,0.150806,28.945,-402.009155,-402.001896,-402.000952,-402.040891,9
45504,O=C1CC2=CCCC2O1,4.2864,74.82,-0.2516,-0.0063,0.2453,0.138304,27.684,-421.885561,-421.878517,-421.877573,-421.917201,9
45505,O=C1CC2=CCOC2O1,4.7204,68.0,-0.2585,-0.0193,0.2392,0.114258,26.064,-457.804274,-457.797454,-457.79651,-457.835834,9
45506,O=C1CC2CCC=C2C1,2.6635,81.87,-0.2319,-0.0198,0.2122,0.16097,29.884,-385.939592,-385.932041,-385.931097,-385.971913,9
45507,O=C1CC2CCC=C2N1,2.739,80.43,-0.2141,0.0103,0.2245,0.151009,28.909,-402.014867,-402.007681,-402.006736,-402.046455,9
45508,O=C1CC2CCN=C2N1,2.5077,75.12,-0.2499,-0.0034,0.2465,0.139769,27.722,-418.07721,-418.070229,-418.069285,-418.10867,9
45509,O=C1CC2CCN=C2O1,4.6332,70.08,-0.275,-0.0155,0.2595,0.127022,26.628,-437.946716,-437.939901,-437.938957,-437.978108,9
45510,O=C1CC2OCC=C2C1,2.5245,75.09,-0.2341,-0.0278,0.2063,0.136789,28.356,-421.856305,-421.848981,-421.848037,-421.888449,9
45511,O=C1CC2OCC=C2N1,2.7388,73.22,-0.2252,0.0008,0.226,0.126705,27.447,-437.928175,-437.921194,-437.92025,-437.959646,9
45512,O=C1CN2CCN=C2N1,2.4086,72.12,-0.2247,-0.0045,0.2202,0.128163,26.945,-434.126712,-434.119728,-434.118784,-434.158206,9
45513,O=C1NC2=CCCC2O1,4.1449,72.21,-0.2278,0.0112,0.2389,0.127587,26.976,-437.94889,-437.942089,-437.941145,-437.980131,9
45514,O=C1NC2=CCOC2O1,4.7803,65.13,-0.2433,-0.0051,0.2381,0.103389,25.393,-473.863703,-473.857087,-473.856142,-473.89495,9
45515,O=C1NC2=NCCC2O1,2.9394,67.32,-0.2645,-0.0071,0.2574,0.116193,25.853,-454.008481,-454.00188,-454.000936,-454.039579,9
45516,O=C1NC2CCC=C2N1,3.0452,76.22,-0.214,0.0227,0.2367,0.140122,28.216,-418.073026,-418.066035,-418.065091,-418.104314,9
45517,O=C1NC2CCN=C2N1,3.0748,71.26,-0.2492,0.0063,0.2555,0.128773,27.081,-434.134795,-434.127999,-434.127055,-434.165957,9
45518,O=C1NC2CCN=C2O1,5.2867,66.69,-0.2758,-0.0048,0.271,0.116109,25.911,-454.004475,-453.997868,-453.996924,-454.035546,9
45519,O=C1OC2CCN=C2O1,4.6104,62.89,-0.2909,-0.0201,0.2708,0.10345,24.718,-473.876107,-473.869685,-473.868741,-473.907124,9
45520,N=C1OC2CCC=CC12,2.9293,78.2,-0.2491,0.0096,0.2587,0.150396,28.821,-401.966241,-401.958946,-401.958002,-401.99815,9
45521,N=C1OC2COC=NC12,3.7165,66.96,-0.2635,0.0017,0.2652,0.115107,26.078,-453.945964,-453.939066,-453.938122,-453.977696,9
45522,O=C1CC2CCC=CC12,2.9105,81.13,-0.2254,-0.0161,0.2093,0.160962,30.028,-385.917653,-385.910096,-385.909152,-385.949856,9
45523,O=C1CC2CCC=CN12,3.7201,80.84,-0.215,-0.0027,0.2123,0.150459,28.852,-401.992619,-401.985319,-401.984375,-402.024382,9
45524,O=C1CC2COC=NC12,3.7172,69.4,-0.2385,-0.0284,0.2101,0.126004,27.263,-437.89795,-437.890863,-437.889919,-437.929751,9
45525,O=C1CC2OCC=CC12,2.918,74.65,-0.2311,-0.0196,0.2115,0.13663,28.592,-421.834802,-421.827464,-421.82652,-421.866845,9
45526,O=C1CN2CCC=CC12,2.3494,78.03,-0.2227,-0.024,0.1987,0.148938,29.215,-401.947831,-401.940308,-401.939363,-401.980323,9
45527,O=C1NC2CCC=CC12,3.7458,77.44,-0.2297,0.0139,0.2436,0.150526,29.208,-401.991263,-401.983856,-401.982912,-402.0232,9
45528,O=C1NC2COC=NC12,5.0222,66.37,-0.2416,0.0057,0.2473,0.115153,26.583,-453.969113,-453.962049,-453.961105,-454.000987,9
45529,O=C1OC2CCC=CC12,4.1026,72.76,-0.2484,-0.0005,0.2478,0.138515,27.705,-421.874338,-421.867234,-421.86629,-421.906081,9
45530,O=C1OC2CNC=NC12,5.7931,65.9,-0.2358,0.0046,0.2405,0.115868,26.191,-453.976924,-453.969996,-453.969052,-454.008645,9
45531,O=C1OC2COC=NC12,4.5845,61.9,-0.2632,-0.0097,0.2535,0.103141,25.037,-473.850255,-473.843512,-473.842568,-473.881904,9
45532,N=C1OC2CCCC2=C1,4.0554,81.58,-0.238,-0.0255,0.2125,0.150825,28.518,-401.987572,-401.980355,-401.979411,-402.019373,9
45533,N=C1OC2CCNC2=C1,5.4075,79.57,-0.2085,0.0005,0.2091,0.139633,28.25,-418.037096,-418.030008,-418.029064,-418.068535,9
45534,N=C1OC2COCC2=C1,2.0307,74.22,-0.2507,-0.0395,0.2112,0.126807,26.865,-437.898147,-437.891206,-437.890262,-437.929678,9
45535,N=C1OC2OCCC2=C1,3.69,74.33,-0.2569,-0.0423,0.2146,0.126962,26.816,-437.905286,-437.898342,-437.897398,-437.936908,9
45536,O=C1CC2CCCC2=C1,4.27,83.23,-0.2311,-0.0362,0.1949,0.161901,29.498,-385.94772,-385.940246,-385.939302,-385.97989,9
45537,O=C1CC2CCNC2=C1,6.1586,82.01,-0.2129,-0.0039,0.209,0.151117,29.099,-402.0046,-401.997264,-401.996319,-402.036372,9
45538,O=C1CC2COCC2=C1,2.2961,75.94,-0.2427,-0.0483,0.1944,0.137976,27.816,-421.861147,-421.853956,-421.853012,-421.893021,9
45539,O=C1CC2OCCC2=C1,3.9677,76.2,-0.2409,-0.0455,0.1954,0.137845,27.92,-421.863562,-421.856325,-421.855381,-421.895566,9
45540,O=C1[CH-][NH+]2CCCC2=C1,8.8427,81.2,-0.161,-0.0151,0.1459,0.150242,29.355,-401.919634,-401.912237,-401.911293,-401.951489,9
45541,O=C1NC2CCCC2=C1,4.7072,79.02,-0.239,-0.0242,0.2148,0.151105,28.857,-402.012642,-402.005367,-402.004423,-402.044411,9
45542,O=C1NC2CCNC2=C1,5.952,77.19,-0.2142,0.0008,0.215,0.14013,28.414,-418.063948,-418.056834,-418.05589,-418.095356,9
45543,O=C1OC2CCCC2=C1,5.4346,75.11,-0.264,-0.039,0.2251,0.138697,27.53,-421.890422,-421.88337,-421.882425,-421.922118,9
45544,O=C1O[C-]2CC[NH2+]C2=C1,8.6171,78.58,-0.1686,-0.0128,0.1558,0.124717,30.245,-437.858166,-437.849685,-437.848741,-437.892685,9
45545,O=C1O[C-]2C[NH2+]CC2=C1,13.4626,84.54,-0.1263,-0.0149,0.1114,0.126449,28.215,-437.848179,-437.840845,-437.839901,-437.880143,9
45546,N=C1CC2CCCC2O1,3.3502,79.35,-0.2502,0.0339,0.284,0.174648,29.804,-403.196258,-403.188726,-403.187781,-403.228726,9
45547,N=C1CC2CCOC2O1,3.0364,71.48,-0.2595,0.0271,0.2866,0.15102,28.023,-439.124094,-439.116805,-439.115861,-439.156862,9
45548,N=C1CC2COCC2O1,2.2463,72.07,-0.2579,0.0246,0.2825,0.150732,28.128,-439.113003,-439.105684,-439.10474,-439.145441,9
45549,N=C1CC2OCCC2O1,3.1738,72.34,-0.2551,0.0276,0.2827,0.150454,28.275,-439.118548,-439.111235,-439.110291,-439.1509,9
45550,N=C1NC2CCOC2O1,3.7422,68.64,-0.2285,0.0645,0.293,0.139507,27.915,-455.18145,-455.174215,-455.17327,-455.213688,9
45551,N=C1OC2CCCC2O1,4.6578,72.33,-0.2471,0.0594,0.3065,0.150821,28.104,-439.129662,-439.122351,-439.121406,-439.162908,9
45552,N=C1OC2CCOC2O1,3.7215,65.03,-0.2568,0.0548,0.3116,0.127117,26.338,-475.059238,-475.052345,-475.0514,-475.091188,9
45553,N=C1OC2COCC2O1,3.1943,65.04,-0.2557,0.052,0.3077,0.126916,26.415,-475.044091,-475.037046,-475.036102,-475.0769,9
45554,O=C1CC2CCCC2C1,2.97,81.02,-0.234,-0.0131,0.2209,0.185492,30.856,-387.145654,-387.137873,-387.136929,-387.178802,9
45555,O=C1CC2CCCC2N1,3.9355,78.02,-0.2354,0.0407,0.2761,0.175126,30.029,-403.221487,-403.213871,-403.212926,-403.254408,9
45556,O=C1CC2CCCC2O1,4.4704,74.25,-0.2608,0.018,0.2788,0.162531,28.836,-423.099085,-423.091725,-423.09078,-423.131438,9
45557,O=C1CC2CCCN2C1,2.8517,77.65,-0.2211,-0.0176,0.2035,0.173427,30.216,-403.180413,-403.172602,-403.171657,-403.213495,9
45558,O=C1CC2CCOC2C1,3.4813,74.43,-0.2378,-0.0145,0.2233,0.16114,29.445,-423.069593,-423.061857,-423.060913,-423.103014,9
45559,O=C1CC2CCOC2O1,4.6511,66.58,-0.2649,0.0119,0.2767,0.138837,27.064,-459.026394,-459.019267,-459.018323,-459.059188,9
45560,O=C1CC2COCC2C1,2.2485,73.69,-0.2427,-0.0219,0.2208,0.161638,29.184,-423.064369,-423.056803,-423.055859,-423.097525,9
45561,O=C1CC2COCC2N1,4.0425,71.35,-0.2409,0.0363,0.2772,0.151189,28.314,-439.13898,-439.131585,-439.130641,-439.172013,9
45562,O=C1CC2COCC2O1,3.3932,67.06,-0.268,0.0081,0.2761,0.138616,27.156,-459.015526,-459.008392,-459.007448,-459.04781,9
45563,O=C1CC2OCCC2N1,3.8996,71.37,-0.2383,0.0334,0.2717,0.150873,28.606,-439.143495,-439.136095,-439.135151,-439.175982,9
45564,O=C1CC2OCCC2O1,3.7388,67.32,-0.2578,0.011,0.2688,0.138317,27.318,-459.021237,-459.014094,-459.01315,-459.053448,9
45565,O=C1CC2OCOC2C1,2.2244,66.76,-0.2437,-0.0261,0.2176,0.137258,27.779,-458.9935,-458.986148,-458.985204,-459.026426,9
45566,O=C1NC2CCCC2N1,4.3165,74.15,-0.2324,0.0644,0.2969,0.163381,30.139,-419.281741,-419.273978,-419.273034,-419.31451,9
45567,O=C1NC2CCCC2O1,5.0915,70.72,-0.2552,0.0578,0.313,0.151157,28.518,-439.163055,-439.15567,-439.154725,-439.195566,9
45568,O=C1NC2CCOC2O1,5.4047,63.76,-0.2661,0.0531,0.3191,0.127453,26.81,-475.089504,-475.082427,-475.081483,-475.121645,9
45569,O=C1NC2COCC2N1,4.2379,67.59,-0.241,0.0598,0.3008,0.139839,28.129,-455.197986,-455.190695,-455.18975,-455.230006,9
45570,O=C1NC2COCC2O1,5.099,64.15,-0.2601,0.0534,0.3135,0.127447,26.647,-475.07849,-475.071488,-475.070544,-475.110411,9
45571,O=C1OC2CCCC2O1,5.4558,67.24,-0.2881,0.0479,0.336,0.139057,26.881,-459.038613,-459.031586,-459.030642,-459.070966,9
45572,O=C1OC2CCOC2O1,4.9767,60.01,-0.2892,0.0392,0.3284,0.11527,25.147,-494.967285,-494.960623,-494.959679,-494.998971,9
45573,O=C1OC2COCC2O1,5.3197,60.54,-0.2811,0.0406,0.3217,0.115182,25.023,-494.956205,-494.949589,-494.948645,-494.987746,9
45574,N=C1NC2COCOC12,3.4025,69.19,-0.2361,0.0251,0.2612,0.138452,28.479,-455.124658,-455.1173,-455.116356,-455.156498,9
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45586,O=C1CC2COCCN12,2.5058,73.12,-0.2347,0.0268,0.2615,0.150523,28.583,-439.109726,-439.102411,-439.101467,-439.141612,9
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45589,O=C1CC2OCCNC12,3.6774,72.18,-0.2167,-0.0191,0.1976,0.149447,29.41,-439.079222,-439.07178,-439.070836,-439.111171,9
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45592,O=C1CN2CCCCC12,2.6495,77.7,-0.2172,-0.0229,0.1942,0.173025,30.762,-403.151967,-403.144122,-403.143178,-403.184391,9
45593,O=C1CN2CCOCC12,3.0367,71.38,-0.2218,-0.0241,0.1976,0.149087,29.026,-439.068595,-439.061053,-439.060109,-439.100784,9
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45595,O=C1NC2CCCOC12,4.3819,71.43,-0.2325,0.0219,0.2544,0.15023,29.288,-439.108059,-439.100466,-439.099521,-439.140536,9
45596,O=C1NC2CCOCC12,4.2757,71.71,-0.2464,0.0277,0.2741,0.150473,29.03,-439.10958,-439.102067,-439.101122,-439.141911,9
45597,O=C1NC2COCCC12,2.5035,71.26,-0.2499,0.0251,0.275,0.15048,29.065,-439.108804,-439.101262,-439.100317,-439.141254,9
45598,O=C1NC2COCOC12,3.6101,64.17,-0.244,0.0131,0.2571,0.126624,27.443,-475.028645,-475.021413,-475.020469,-475.06078,9
45599,O=C1OC2CCCCC12,4.2162,73.91,-0.2667,0.0142,0.2809,0.162433,29.18,-423.077592,-423.070065,-423.069121,-423.110128,9
45600,O=C1OC2CCCNC12,4.7692,69.94,-0.2324,0.004,0.2364,0.150864,28.875,-439.112406,-439.104886,-439.103942,-439.144888,9
45601,O=C1OC2CCCOC12,3.7254,66.58,-0.2551,-0.0046,0.2505,0.138152,27.85,-458.990723,-458.983322,-458.982378,-459.023336,9
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45603,O=C1OC2COCCC12,4.5938,67.31,-0.2676,0.0108,0.2783,0.138548,27.422,-458.992819,-458.985615,-458.984671,-459.025087,9
45604,O=C1OC2COCOC12,4.2579,60.39,-0.2592,-0.0006,0.2586,0.114081,26.133,-494.911507,-494.904465,-494.903521,-494.943548,9
45605,N=C1NC=C(C#C)C1=O,6.1779,79.84,-0.2233,-0.088,0.1353,0.088658,29.614,-415.607046,-415.598965,-415.598021,-415.639857,9
45606,N=C1NC=C(C#N)C1=O,8.2805,73.11,-0.2565,-0.1081,0.1484,0.078724,27.199,-431.711321,-431.703784,-431.702839,-431.743625,9
45607,C#CC1=CCC(=O)C1=O,4.7451,76.1,-0.2397,-0.1006,0.1391,0.087584,28.828,-419.433844,-419.425969,-419.425025,-419.4666,9
45608,C1C=C(C(=O)C1=O)C#N,5.588,69.34,-0.2603,-0.1211,0.1392,0.077211,26.783,-435.534988,-435.527467,-435.526523,-435.567559,9
45609,C#CC1=CNC(=O)C1=O,5.3879,73.52,-0.2354,-0.1045,0.1309,0.076672,28.539,-435.504554,-435.496773,-435.495829,-435.536977,9
45610,N=C1CN=C(N1)C1CC1,1.7483,81.01,-0.2206,-0.0002,0.2204,0.149775,30.682,-398.150911,-398.142771,-398.141827,-398.184556,9
45611,N=C1CN=C(N1)C1CN1,2.885,77.35,-0.2315,-0.0108,0.2207,0.138446,29.773,-414.188223,-414.180226,-414.179282,-414.221372,9
45612,N=C1CN=C(N1)C1CO1,3.0834,73.09,-0.2333,-0.0136,0.2196,0.125688,28.898,-434.067137,-434.059406,-434.058461,-434.099816,9
45613,C1CC1C2=CNC(=O)C2,3.5055,80.95,-0.1998,0.0016,0.2015,0.148507,31.258,-401.985033,-401.976818,-401.975873,-402.018355,9
45614,O=C1CC(=CN1)C1CN1,2.2793,77.59,-0.2081,-0.0095,0.1986,0.137434,30.185,-418.024874,-418.01684,-418.015896,-418.058067,9
45615,O=C1CC(=CN1)C1CO1,3.6199,73.85,-0.2157,-0.0125,0.2032,0.124563,29.411,-437.907573,-437.899648,-437.898703,-437.940657,9
45616,C1CC1C2=CCC(=O)C2,2.97,83.81,-0.2308,-0.0146,0.2162,0.159246,31.6,-385.914438,-385.906122,-385.905177,-385.948175,9
45617,O=C1CC=C(C1)C1CN1,1.6523,80.48,-0.2347,-0.0222,0.2125,0.148167,30.559,-401.953602,-401.94547,-401.944525,-401.987158,9
45618,O=C1CC=C(C1)C1CO1,3.0931,76.26,-0.2447,-0.0199,0.2248,0.135244,29.842,-421.835808,-421.827764,-421.82682,-421.869268,9
45619,C1CC1C2=CCC(=O)N2,3.8506,80.47,-0.206,0.004,0.21,0.148475,31.248,-401.987601,-401.979444,-401.978499,-402.020658,9
45620,O=C1CC=C(N1)C1CN1,3.132,75.63,-0.219,-0.009,0.2099,0.137368,30.125,-418.025319,-418.017283,-418.016339,-418.058605,9
45621,O=C1CC=C(N1)C1CO1,3.8709,72.91,-0.2185,-0.011,0.2075,0.124673,29.202,-437.908978,-437.901204,-437.90026,-437.94171,9
45622,C1CN1C2=NCC(=O)C2,2.9378,75.83,-0.2353,-0.0247,0.2105,0.136134,29.6,-418.011912,-418.003927,-418.002983,-418.04518,9
45623,C1CC1C2=NCC(=O)N2,3.4195,75.46,-0.2419,-0.0116,0.2303,0.137471,29.68,-418.052588,-418.04465,-418.043706,-418.086123,9
45624,O=C1CN=C(N1)C1CN1,1.985,71.91,-0.2481,-0.0223,0.2257,0.126448,28.584,-434.092339,-434.084641,-434.083697,-434.125147,9
45625,O=C1CN=C(N1)C1CO1,2.9298,67.91,-0.2505,-0.0242,0.2263,0.113491,27.879,-453.970873,-453.963327,-453.962383,-454.003438,9
45626,C1CN1C2=NCC(=O)N2,3.5871,72.3,-0.2422,-0.0037,0.2385,0.125902,28.67,-434.091529,-434.083825,-434.082881,-434.124272,9
45627,C1CC1C2=NCC(=O)O2,2.7654,71.41,-0.2677,-0.0218,0.2459,0.125049,28.329,-437.930054,-437.922384,-437.92144,-437.963282,9
45628,O=C1CN=C(O1)C1CN1,1.3113,68.68,-0.2647,-0.0308,0.2338,0.113955,27.328,-453.968357,-453.960948,-453.960004,-454.000834,9
45629,O=C1CN=C(O1)C1CO1,2.5403,64.42,-0.2786,-0.036,0.2426,0.100965,26.615,-473.844872,-473.83753,-473.836586,-473.877402,9
45630,N=C1CN=C(CC#C)N1,3.5975,78.12,-0.2322,-0.0013,0.2309,0.123836,31.739,-396.919887,-396.911191,-396.910247,-396.954024,9
45631,N=C1CN=C(CC#N)N1,5.399,73.22,-0.2461,-0.0164,0.2297,0.113519,29.707,-413.025819,-413.017481,-413.016537,-413.059785,9
45632,C#CCC1=CNC(=O)C1,3.2632,77.5,-0.2155,-0.0051,0.2104,0.123405,31.75,-400.762332,-400.753758,-400.752814,-400.796165,9
45633,C1C(=CNC1=O)CC#N,4.9448,72.72,-0.2306,-0.0203,0.2103,0.113205,29.6,-416.869989,-416.861812,-416.860868,-416.903619,9
45634,C#CCC1=CCC(=O)C1,2.6217,80.35,-0.2421,-0.0172,0.225,0.134062,32.175,-384.691535,-384.682854,-384.68191,-384.725747,9
45635,C#CCC1=CCC(=O)N1,3.4339,77.06,-0.2167,-0.0028,0.2139,0.123436,31.64,-400.764756,-400.756266,-400.755321,-400.798468,9
45636,C1C=C(CC1=O)CC#N,4.2672,75.37,-0.2532,-0.0277,0.2256,0.123824,30.076,-400.798874,-400.790569,-400.789625,-400.832905,9
45637,C1C=C(NC1=O)CC#N,4.5287,72.2,-0.2317,-0.0186,0.2131,0.112997,29.693,-416.870578,-416.862402,-416.861458,-416.904229,9
45638,C#CCC1=NCC(=O)N1,2.7471,72.59,-0.2487,-0.0136,0.2351,0.111873,30.529,-416.824206,-416.815836,-416.814892,-416.857905,9
45639,C#CCC1=NCC(=O)O1,1.7676,68.36,-0.2757,-0.0256,0.2502,0.099572,29.081,-436.702082,-436.69403,-436.693086,-436.735447,9
45640,C1C(=O)NC(=N1)CC#N,3.7465,67.76,-0.2629,-0.0288,0.2342,0.10155,28.506,-432.929741,-432.921734,-432.92079,-432.963261,9
45641,C1C(=O)OC(=N1)CC#N,1.8758,63.54,-0.291,-0.0404,0.2506,0.089222,27.076,-452.807038,-452.799343,-452.798399,-452.840245,9
45642,N=C1CN=C2C3CC3N12,1.7839,76.4,-0.226,-0.0045,0.2215,0.126808,26.917,-396.890297,-396.883507,-396.882563,-396.921569,9
45643,O=C1CC=C2C3CC3C12,2.6259,78.53,-0.2293,-0.0147,0.2146,0.136791,28.168,-384.658562,-384.651542,-384.650598,-384.69005,9
45644,O=C1CC=C2C3CC3N12,4.0278,77.32,-0.2089,0.0047,0.2136,0.12553,27.408,-400.732076,-400.725064,-400.72412,-400.764226,9
45645,O=C1CC=C2C3CN3C12,3.1275,74.76,-0.2428,-0.0257,0.2172,0.124898,27.426,-400.68927,-400.682325,-400.681381,-400.720705,9
45646,O=C1CC=C2C3NC3C12,3.4708,75.21,-0.2272,-0.0142,0.213,0.125146,27.444,-400.692214,-400.685311,-400.684367,-400.723619,9
45647,O=C1CC=C2C3OC3C12,3.304,71.08,-0.2416,-0.0221,0.2196,0.112464,26.637,-420.574777,-420.567981,-420.567037,-420.606156,9
45648,O=C1CN=C2C1C1CN21,3.2601,71.24,-0.2422,-0.0373,0.205,0.113567,26.412,-416.75637,-416.749645,-416.748701,-416.787556,9
45649,O=C1CN=C2C3CC3N12,3.7851,72.15,-0.2395,-0.0097,0.2297,0.114285,26.175,-416.792506,-416.785686,-416.784741,-416.824538,9
45650,O=C1NC=C2C3CC3C12,3.1071,75.01,-0.208,-0.0119,0.1961,0.126208,27.439,-400.725379,-400.718562,-400.717617,-400.756532,9
45651,O=C1NC=C2C3CN3C12,4.135,71.46,-0.2207,-0.0287,0.192,0.114349,26.645,-416.754942,-416.748214,-416.747269,-416.786055,9
45652,O=C1NC=C2C3NC3C12,3.2714,71.97,-0.2113,-0.0173,0.1941,0.114719,26.564,-416.76068,-416.754024,-416.75308,-416.791729,9
45653,O=C1NC=C2C3OC3C12,3.0642,67.84,-0.2211,-0.0275,0.1936,0.101983,25.815,-436.64372,-436.637163,-436.636219,-436.674731,9
45654,N=C1CN=C2C=CCN12,2.0345,79.36,-0.2172,-0.0407,0.1765,0.127879,26.77,-396.969184,-396.962298,-396.961354,-397.000619,9
45655,O=C1CC=C2C=CCC12,2.4908,82.45,-0.2196,-0.0232,0.1963,0.137687,28.044,-384.731443,-384.724378,-384.723433,-384.763016,9
45656,C1C=C2C=CCN2C1=O,3.6932,80.3,-0.202,-0.034,0.168,0.126688,27.17,-400.809727,-400.8028,-400.801856,-400.841087,9
45657,C1C=CC2=NCC(=O)N21,3.7171,74.19,-0.2382,-0.0482,0.19,0.115616,25.827,-416.870781,-416.864077,-416.863133,-416.902014,9
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45659,O=C1CC=C2CC3C2C13,2.6597,79.11,-0.2248,-0.0272,0.1976,0.137581,27.594,-384.645687,-384.639,-384.638056,-384.676622,9
45660,O=C1CC=C2CC3C2N13,3.2101,74.61,-0.2356,-0.042,0.1936,0.125813,26.637,-400.688091,-400.681625,-400.68068,-400.7187,9
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45662,O=C1CN=C2CC3C1N23,2.5802,70.44,-0.247,-0.0377,0.2093,0.114375,25.712,-416.750323,-416.743937,-416.742992,-416.781001,9
45663,O=C1CN=C2NC3C2C13,4.6505,71.13,-0.2433,-0.0461,0.1971,0.113711,26.303,-416.724388,-416.717936,-416.716991,-416.755114,9
45664,O=C1CN=C2OC3C2C13,4.0852,66.75,-0.2533,-0.0464,0.2069,0.101257,25.502,-436.610329,-436.603984,-436.60304,-436.641011,9
45665,O=C1NC=C2CC3C2C13,2.4792,76.09,-0.2158,-0.0242,0.1916,0.126962,26.742,-400.708209,-400.701723,-400.700779,-400.738884,9
45666,O=C1NC=C2CC3C2N13,3.1149,71.69,-0.2203,-0.0311,0.1892,0.114868,25.822,-416.743607,-416.737277,-416.736333,-416.774182,9
45667,O=C1NC=C2CN3C2C13,2.9404,73.05,-0.2241,-0.035,0.1891,0.114963,26.148,-416.737406,-416.730952,-416.730008,-416.768095,9
45668,N=C1CN=C2CC=CN12,1.2205,79.64,-0.2061,-0.0074,0.1987,0.127361,27.188,-396.966604,-396.959664,-396.958719,-396.997993,9
45669,N=C1CN=C2CN=CN12,1.3796,74.6,-0.2331,-0.026,0.207,0.116138,25.89,-413.022316,-413.01555,-413.014606,-413.053651,9
45670,O=C1CC=C2CC=CC12,2.709,79.57,-0.2316,-0.0119,0.2196,0.137379,28.145,-384.725475,-384.718389,-384.717444,-384.757068,9
45671,C1C=CN2C1=CCC2=O,3.5151,79.15,-0.1974,-0.0067,0.1907,0.126375,27.418,-400.806821,-400.799862,-400.798918,-400.838187,9
45672,C1C=C2CN=CN2C1=O,2.9351,74.1,-0.2197,-0.0268,0.1929,0.115128,26.162,-416.862952,-416.856146,-416.855202,-416.894308,9
45673,O=C1CC=C2NC=NC12,4.7883,72.65,-0.2174,-0.0157,0.2017,0.1149,26.603,-416.833806,-416.827017,-416.826073,-416.865079,9
45674,C1C=CN2C1=NCC2=O,3.0777,73.97,-0.2249,-0.0182,0.2066,0.115055,26.24,-416.867761,-416.860987,-416.860043,-416.899012,9
45675,C1C2=NCC(=O)N2C=N1,0.967,69.09,-0.2532,-0.0392,0.2141,0.10371,25.023,-432.922054,-432.91543,-432.914486,-432.953286,9
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45677,C1C(=O)N2C=CNC2=N1,4.3124,69.64,-0.1976,-0.0184,0.1792,0.103689,26.267,-432.925357,-432.918499,-432.917555,-432.956624,9
45678,O=C1CN=C2NC=NC12,3.5015,67.82,-0.2391,-0.0321,0.207,0.103504,25.503,-432.892888,-432.88629,-432.885346,-432.924002,9
45679,O=C1NC=C2CC=CC12,3.2808,76.15,-0.2098,-0.0025,0.2073,0.126777,27.565,-400.792754,-400.785802,-400.784858,-400.824093,9
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45699,N=C1CN=C2OCCN12,2.3763,71.88,-0.2251,0.0122,0.2372,0.128012,26.768,-434.098296,-434.091101,-434.090157,-434.130366,9
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45701,C1CC2=CCC(=O)N2C1,3.9093,78.86,-0.2028,0.0039,0.2067,0.150442,28.904,-402.013931,-402.006487,-402.005543,-402.045944,9
45702,O=C1CC=C2CCOC12,3.8291,74.73,-0.2316,-0.0179,0.2137,0.137252,28.184,-421.848222,-421.84089,-421.839945,-421.880324,9
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45704,C1CC2=NCC(=O)N2C1,3.6555,74.09,-0.239,-0.0096,0.2294,0.139319,27.637,-418.076734,-418.06948,-418.068535,-418.10865,9
45705,O=C1CN=C2NCCC12,3.4237,74.12,-0.2262,-0.0208,0.2054,0.138877,28.338,-418.046918,-418.039575,-418.03863,-418.078877,9
45706,C1CN2C(=O)CN=C2N1,4.4955,71.28,-0.2283,0.0088,0.2371,0.128311,27.067,-434.126327,-434.119168,-434.118224,-434.15811,9
45707,O=C1CN=C2OCCC12,3.1126,69.74,-0.2411,-0.0308,0.2102,0.126459,26.988,-437.920421,-437.913371,-437.912427,-437.952162,9
45708,C1COC2=NCC(=O)N21,3.7075,66.9,-0.2444,-0.0016,0.2428,0.115658,25.878,-453.999447,-453.992382,-453.991438,-454.031461,9
45709,O=C1CN=C2OCOC12,2.4529,62.72,-0.2528,-0.0455,0.2073,0.102204,25.465,-473.829901,-473.823088,-473.822143,-473.861436,9
45710,O=C1NC=C2CCCC12,3.3411,78.24,-0.2058,-0.0009,0.2049,0.150664,29.234,-402.004306,-401.996816,-401.995872,-402.036425,9
45711,O=C1NC=C2CCOC12,4.5373,71.48,-0.2188,-0.0193,0.1995,0.126501,27.681,-437.913287,-437.906006,-437.905062,-437.945342,9
45712,O=C1NC=C2COCC12,3.337,71.08,-0.2189,-0.0147,0.2042,0.126761,27.532,-437.917566,-437.910339,-437.909395,-437.949474,9
45713,N=C1NC=CC(=O)C1=O,7.615,71.68,-0.2444,-0.1122,0.1321,0.090379,27.358,-452.781598,-452.774234,-452.77329,-452.81402,9
45714,C1C=CC(=O)C(=O)C1=O,5.594,66.84,-0.2464,-0.1236,0.1228,0.08831,27.371,-456.601432,-456.593791,-456.592847,-456.634609,9
45715,C1=CNC(=O)C(=O)C1=O,6.3535,65.4,-0.2511,-0.1277,0.1234,0.07829,26.354,-472.681467,-472.674259,-472.673314,-472.713727,9
45716,N=C1CC=CC(O1)C#C,2.9843,77.42,-0.2552,-0.0091,0.246,0.12391,30.67,-400.723519,-400.715321,-400.714377,-400.757167,9
45717,N=C1CC=CC(O1)C#N,3.6588,72.39,-0.2756,-0.0291,0.2464,0.113464,28.69,-416.828171,-416.820299,-416.819355,-416.861779,9
45718,O=C1CC(C=CN1)C#C,2.8066,77.84,-0.2254,-0.0116,0.2138,0.124866,30.888,-400.762685,-400.7546,-400.753656,-400.795483,9
45719,O=C1CC(C=CN1)C#N,4.1956,72.59,-0.2426,-0.0283,0.2142,0.114638,28.774,-416.869812,-416.862098,-416.861154,-416.902426,9
45720,O=C1CC(N=CN1)C#C,1.3414,73.63,-0.2576,-0.0286,0.2289,0.113317,29.605,-416.818842,-416.810982,-416.810038,-416.8515,9
45721,O=C1CC(N=CN1)C#N,4.4355,68.39,-0.2805,-0.0461,0.2343,0.10302,27.541,-432.925019,-432.917519,-432.916575,-432.95749,9
45722,O=C1CC(N=CO1)C#C,1.7399,68.9,-0.2754,-0.0366,0.2388,0.100473,28.568,-436.689301,-436.681588,-436.680644,-436.721922,9
45723,O=C1CC=CC(C1)C#C,2.7863,79.25,-0.2407,-0.0181,0.2226,0.135353,31.478,-384.686704,-384.67839,-384.677446,-384.720085,9
45724,O=C1CC=CC(C1)C#N,5.2709,74.11,-0.2563,-0.0339,0.2224,0.125083,29.403,-400.793495,-400.78554,-400.784596,-400.826743,9
45725,O=C1CC=CC(N1)C#C,3.3766,77.45,-0.2444,0.0006,0.245,0.124646,30.778,-400.754893,-400.746656,-400.745712,-400.788525,9
45726,O=C1CC=CC(O1)C#C,4.162,72.84,-0.2624,-0.0126,0.2498,0.111628,29.766,-420.625211,-420.617119,-420.616174,-420.659042,9
45727,O=C1CC=CC(O1)C#N,4.7889,67.71,-0.2821,-0.0337,0.2484,0.101223,27.782,-436.728996,-436.721271,-436.720326,-436.76246,9
45728,O=C1NC=CC(N1)C#C,3.0423,73.62,-0.2218,-0.0025,0.2194,0.113856,30.4,-416.82119,-416.81311,-416.812166,-416.854324,9
45729,O=C1NC=CC(O1)C#C,4.3217,69.76,-0.2342,-0.0152,0.219,0.101049,29.129,-436.692228,-436.684432,-436.683487,-436.725015,9
45730,N=C1NC=NC11CCC1,3.1489,78.89,-0.2276,-0.0064,0.2212,0.149963,30.193,-398.145998,-398.138182,-398.137238,-398.178417,9
45731,N=C1NC=NC11COC1,5.1884,71.28,-0.2395,-0.0201,0.2194,0.12617,28.344,-434.061639,-434.054023,-434.053079,-434.094193,9
45732,C1CC2(C1)C=CCC2=O,2.4333,81.38,-0.2368,-0.0196,0.2172,0.160018,30.754,-385.913548,-385.905596,-385.904652,-385.946394,9
45733,O=C1CC=CC11CCO1,2.8248,74.3,-0.2283,-0.0357,0.1926,0.136146,29.116,-421.833228,-421.825458,-421.824514,-421.866248,9
45734,C1C=CC2(C1=O)COC2,3.4125,73.72,-0.2475,-0.0311,0.2163,0.136185,28.934,-421.830251,-421.822471,-421.821527,-421.863351,9
45735,C1CC2(C1)C=CNC2=O,2.989,77.62,-0.2132,-0.0067,0.2065,0.149313,30.344,-401.985055,-401.97723,-401.976286,-402.017477,9
45736,O=C1NC=CC11CCO1,3.3184,70.44,-0.2239,-0.0292,0.1947,0.125216,28.822,-437.902785,-437.895103,-437.894159,-437.935334,9
45737,C1C2(CO1)C=CNC2=O,4.2568,70.04,-0.2248,-0.0204,0.2044,0.125439,28.548,-437.901619,-437.893955,-437.893011,-437.934272,9
45738,C1CC2(C1)C(=O)NC=N2,2.1609,73.42,-0.2434,-0.0207,0.2228,0.138156,28.934,-418.049323,-418.041781,-418.040837,-418.081477,9
45739,C1C2(CO1)C(=O)NC=N2,4.0841,66.11,-0.2533,-0.0341,0.2193,0.114231,27.14,-453.964235,-453.956856,-453.955912,-453.996601,9
45740,C1CC2(C1)C(=O)OC=N2,1.759,68.89,-0.2701,-0.032,0.238,0.12578,27.562,-437.925312,-437.918057,-437.917113,-437.957268,9
45741,C1C2(CN1)C(=O)OC=N2,2.8425,65.51,-0.239,-0.0369,0.2021,0.114449,26.757,-453.959603,-453.952408,-453.951463,-453.991674,9
45742,C1C2(CO1)C(=O)OC=N2,2.2399,61.72,-0.2676,-0.0466,0.221,0.101768,25.805,-473.839062,-473.831952,-473.831008,-473.871268,9
45743,N=C1CN=CN1C1CC1,1.1421,80.07,-0.2141,-0.0049,0.2092,0.149509,30.133,-398.133716,-398.125704,-398.12476,-398.167408,9
45744,N=C1NC=NC1C1CC1,3.2235,78.72,-0.2305,-0.0041,0.2264,0.149395,30.746,-398.136191,-398.128008,-398.127064,-398.169664,9
45745,N=C1NC=NC1C1CN1,4.2609,74.73,-0.2369,-0.0155,0.2214,0.138667,29.457,-414.178119,-414.170275,-414.169331,-414.21097,9
45746,N=C1NC=NC1C1CO1,2.8159,71.0,-0.2366,-0.0101,0.2265,0.12572,28.764,-434.059041,-434.051264,-434.05032,-434.091905,9
45747,O=C1CC=CC1C1CC1,2.3925,81.28,-0.2336,-0.0167,0.217,0.159379,31.354,-385.906317,-385.89803,-385.897086,-385.940175,9
45748,O=C1CC=CC1C1CN1,3.5767,76.84,-0.2394,-0.0224,0.2169,0.148501,30.166,-401.945522,-401.937538,-401.936594,-401.978804,9
45749,O=C1CC=CC1C1CO1,2.875,73.36,-0.2442,-0.0218,0.2224,0.135489,29.479,-421.827475,-421.819502,-421.818557,-421.861152,9
45750,O=C1CC=CC1N1CC1,2.3872,78.3,-0.2333,-0.023,0.2103,0.147484,30.367,-401.937946,-401.929859,-401.928915,-401.971466,9
45751,C1CC1N2C=CCC2=O,3.1223,79.64,-0.2038,-0.0014,0.2024,0.148278,30.611,-401.975707,-401.967684,-401.966739,-402.008864,9
45752,C1CC1N2C=NCC2=O,2.756,74.97,-0.2356,-0.0168,0.2189,0.137204,29.189,-418.036227,-418.028394,-418.02745,-418.069463,9
45753,O=C1NC=CC1C1CC1,3.0151,77.58,-0.215,-0.002,0.213,0.148655,30.944,-401.978221,-401.970074,-401.969129,-402.011547,9
45754,O=C1NC=CC1C1CN1,3.2268,73.91,-0.2223,-0.0102,0.2122,0.137585,29.898,-418.017562,-418.009597,-418.008653,-418.050742,9
45755,O=C1NC=CC1C1CO1,2.9298,70.26,-0.2233,-0.0104,0.2129,0.124754,29.144,-437.900409,-437.892524,-437.89158,-437.93367,9
45756,O=C1NC=CC1N1CC1,2.7924,74.63,-0.2201,-0.0104,0.2096,0.136749,29.956,-418.008871,-418.000935,-417.999991,-418.041797,9
45757,O=C1NC=NC1C1CC1,2.2246,73.55,-0.242,-0.0166,0.2254,0.137481,29.518,-418.040174,-418.032272,-418.031328,-418.07338,9
45758,O=C1NC=NC1C1CN1,3.5587,69.45,-0.2424,-0.0283,0.2141,0.12664,28.28,-434.081393,-434.073788,-434.072844,-434.114075,9
45759,O=C1NC=NC1C1CO1,2.322,65.77,-0.251,-0.0232,0.2278,0.113725,27.564,-453.962199,-453.954676,-453.953732,-453.994872,9
45760,O=C1OC=NC1C1CC1,1.7027,69.09,-0.2683,-0.0283,0.24,0.125114,28.152,-437.916147,-437.908524,-437.90758,-437.949156,9
45761,O=C1OC=NC1C1CN1,2.7204,65.02,-0.2552,-0.0395,0.2157,0.114185,26.969,-453.956043,-453.948698,-453.947754,-453.98856,9
45762,N=C1CN=CN1CC#C,0.7485,77.81,-0.2267,-0.007,0.2197,0.12467,30.538,-396.912891,-396.904477,-396.903533,-396.947245,9
45763,N=C1CN=CN1CC#N,3.3115,72.66,-0.2443,-0.0217,0.2226,0.114278,28.525,-413.017734,-413.009702,-413.008758,-413.051833,9
45764,N=C1NC=NC1CC#C,3.9853,77.79,-0.2371,-0.0114,0.2257,0.124543,31.225,-396.916558,-396.908113,-396.907168,-396.950124,9
45765,N=C1NC=NC1CC#N,7.2603,72.44,-0.2522,-0.0259,0.2263,0.114389,29.045,-413.02485,-413.01681,-413.015866,-413.05821,9
45766,O=C1CC=CC1CC#C,2.3377,80.0,-0.2451,-0.025,0.2201,0.13451,31.846,-384.687492,-384.678918,-384.677974,-384.721435,9
45767,O=C1CC=CC1CC#N,3.8063,74.76,-0.262,-0.0393,0.2226,0.12426,29.736,-400.795418,-400.787219,-400.786275,-400.829205,9
45768,C#CCN1C=CCC1=O,2.9673,77.11,-0.2154,-0.0045,0.2109,0.123457,30.988,-400.75474,-400.746321,-400.745377,-400.788615,9
45769,C1C=CN(C1=O)CC#N,3.853,72.15,-0.2317,-0.019,0.2126,0.113078,28.949,-416.860251,-416.852206,-416.851262,-416.89388,9
45770,C#CCN1C=NCC1=O,2.3506,72.55,-0.2514,-0.0198,0.2316,0.112407,29.57,-416.814646,-416.806437,-416.805493,-416.848475,9
45771,C1C(=O)N(C=N1)CC#N,2.7325,67.71,-0.269,-0.0348,0.2342,0.101939,27.59,-432.91859,-432.910743,-432.909799,-432.952184,9
45772,O=C1NC=CC1CC#C,3.5865,75.97,-0.2204,-0.0089,0.2115,0.123596,31.537,-400.755758,-400.74725,-400.746306,-400.789481,9
45773,O=C1NC=CC1CC#N,6.9757,70.87,-0.2348,-0.0236,0.2112,0.113461,29.358,-416.863593,-416.855503,-416.854559,-416.897028,9
45774,O=C1NC=NC1CC#C,2.8231,72.39,-0.2518,-0.0245,0.2274,0.112562,30.015,-416.819628,-416.811433,-416.810489,-416.853011,9
45775,O=C1NC=NC1CC#N,5.6928,67.15,-0.2678,-0.0396,0.2283,0.102368,27.861,-432.926993,-432.91919,-432.918246,-432.960188,9
45776,O=C1OC=NC1CC#C,1.4495,67.83,-0.2718,-0.0366,0.2352,0.100171,28.649,-436.694572,-436.686645,-436.685701,-436.727787,9
45777,N=C1CC=CC2(CC2)O1,3.3885,81.64,-0.2327,0.0101,0.2429,0.148336,30.632,-401.950213,-401.942297,-401.941353,-401.983532,9
45778,C1CC12CC(=O)NC=C2,3.0292,79.84,-0.2096,-0.0038,0.2058,0.149533,30.687,-401.989028,-401.981291,-401.980347,-402.021291,9
45779,C1CC12CC(=O)NC=N2,1.3448,75.83,-0.2378,-0.0205,0.2173,0.138062,29.416,-418.049174,-418.041672,-418.040727,-418.081282,9
45780,C1CC12CC(=O)OC=N2,2.3689,71.2,-0.2586,-0.028,0.2307,0.125196,28.377,-437.920473,-437.913128,-437.912184,-437.952522,9
45781,O=C1CC2(CN2)C=CN1,1.6222,76.16,-0.2167,-0.0109,0.2058,0.138352,29.699,-418.030117,-418.022567,-418.021623,-418.062243,9
45782,O=C1CC2(CO2)C=CN1,2.8811,72.61,-0.2238,-0.0193,0.2045,0.125438,29.04,-437.913379,-437.905885,-437.904941,-437.945595,9
45783,C1CC12CC(=O)CC=C2,2.703,82.54,-0.228,-0.0112,0.2168,0.159938,31.338,-385.914743,-385.906775,-385.90583,-385.947479,9
45784,C1CC12C=CCC(=O)N2,3.7116,80.93,-0.2255,0.0126,0.2381,0.149042,30.845,-401.984062,-401.976178,-401.975234,-402.016851,9
45785,C1CC12C=CCC(=O)O2,4.0207,77.0,-0.2419,0.0045,0.2465,0.136091,29.755,-421.857244,-421.84947,-421.848526,-421.890366,9
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45831,C1=CC=CNC(=O)C=C1,3.1925,82.37,-0.2243,-0.0575,0.1668,0.126502,28.965,-400.783963,-400.776385,-400.775441,-400.816219,9
45832,N=C1CC=CCC(=O)N1,1.4996,76.81,-0.2457,-0.0206,0.2251,0.137914,30.151,-418.052293,-418.044251,-418.043307,-418.085594,9
45833,N=C1CC=CCC(=O)O1,3.3493,72.6,-0.2644,-0.0288,0.2357,0.124997,29.176,-437.925886,-437.918093,-437.917149,-437.958999,9
45834,N=C1CC=CNC(=O)N1,2.3189,74.53,-0.2344,-0.0034,0.231,0.127758,29.233,-434.125573,-434.117941,-434.116997,-434.157941,9
45835,N=C1CC=CNC(=O)O1,3.9357,70.38,-0.2445,-0.0121,0.2324,0.11435,28.422,-453.996325,-453.98874,-453.987796,-454.02893,9
45836,N=C1CN=CNC(=O)N1,1.7098,70.72,-0.2623,-0.0234,0.2389,0.116281,27.996,-450.180015,-450.172571,-450.171627,-450.212284,9
45837,N=C1CN=CNC(=O)O1,2.6953,66.59,-0.2736,-0.032,0.2416,0.102933,27.181,-470.049854,-470.042422,-470.041477,-470.082523,9
45838,N=C1CN=COC(=O)N1,0.5118,66.12,-0.2761,-0.0268,0.2492,0.102966,27.206,-470.047415,-470.040027,-470.039083,-470.079798,9
45839,N=C1CN=COC(=O)O1,1.3941,61.75,-0.2898,-0.0376,0.2522,0.089641,26.343,-489.91676,-489.909458,-489.908514,-489.949295,9
45840,N=C1NC=CCC(=O)N1,4.7626,75.08,-0.2209,-0.0012,0.2197,0.127318,29.604,-434.11914,-434.1114,-434.110456,-434.151639,9
45841,N=C1NC=CNC(=O)N1,5.1243,72.63,-0.2075,-0.0097,0.1978,0.116409,29.222,-450.183046,-450.175325,-450.174381,-450.215639,9
45842,N=C1NC=NCC(=O)N1,4.5405,71.23,-0.2446,-0.0223,0.2222,0.115894,28.334,-450.173572,-450.166016,-450.165072,-450.206008,9
45843,C1C=CCC(=O)CC1=O,3.6751,75.66,-0.2478,-0.0289,0.219,0.136295,30.068,-421.871066,-421.863148,-421.862204,-421.903822,9
45844,C1C=CCC(=O)NC1=O,3.232,71.77,-0.2592,-0.0342,0.225,0.12613,28.926,-437.960464,-437.952849,-437.951905,-437.992905,9
45845,C1C=CNC(=O)CC1=O,4.3916,72.77,-0.2353,-0.029,0.2063,0.125338,29.469,-437.94822,-437.940445,-437.939501,-437.980988,9
45846,C1C=CNC(=O)NC1=O,3.7965,69.42,-0.2383,-0.0117,0.2267,0.11549,28.255,-454.029146,-454.021668,-454.020724,-454.061416,9
45847,C1C(=O)CN=CNC1=O,3.2605,68.82,-0.2512,-0.0425,0.2087,0.113732,28.341,-454.000432,-453.992826,-453.991882,-454.033052,9
45848,C1C(=O)NC(=O)NC=N1,2.8854,65.57,-0.2613,-0.0318,0.2295,0.103973,27.039,-470.0826,-470.075296,-470.074352,-470.114792,9
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45851,N=C1NC=NCC11CO1,2.756,72.48,-0.2417,-0.0199,0.2217,0.126388,28.671,-434.061865,-434.054404,-434.05346,-434.093912,9
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45855,C1CC12C(=O)CN=CN2,3.8472,74.83,-0.2214,-0.0234,0.198,0.137106,30.014,-418.021347,-418.013464,-418.01252,-418.054335,9
45856,C1CC12C(=O)CN=CO2,1.9069,70.76,-0.239,-0.0336,0.2054,0.124397,28.755,-437.898277,-437.890505,-437.889561,-437.932385,9
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45861,O=C1NC=NCC11CO1,2.0125,67.32,-0.2573,-0.0342,0.2231,0.114256,27.597,-453.965033,-453.957721,-453.956777,-453.997081,9
45862,C1CC12CN=COC2=O,2.2774,69.45,-0.2735,-0.0257,0.2478,0.125655,28.136,-437.91935,-437.91196,-437.911016,-437.951455,9
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45865,N=C1NC=NCC1C#N,4.7402,72.66,-0.2583,-0.0344,0.2239,0.115455,28.453,-413.02146,-413.013782,-413.012838,-413.053937,9
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45908,N=C1CC(=O)C(=O)CO1,3.2925,64.53,-0.2584,-0.107,0.1514,0.100229,28.276,-473.850747,-473.842947,-473.842003,-473.883859,9
45909,N=C1CCC(=O)C(=O)N1,2.8067,69.94,-0.2575,-0.0818,0.1757,0.114136,28.658,-454.008502,-454.000802,-453.999858,-454.041274,9
45910,N=C1CCC(=O)C(=O)O1,3.1868,64.93,-0.2724,-0.0959,0.1765,0.100901,27.896,-473.877531,-473.869868,-473.868924,-473.910622,9
45911,N=C1CNC(=N)C(=O)N1,2.3988,71.75,-0.246,-0.057,0.1889,0.116066,28.617,-450.180219,-450.172634,-450.17169,-450.212634,9
45912,N=C1CNC(=N)C(=O)O1,2.4806,66.98,-0.2572,-0.0685,0.1887,0.102861,27.828,-470.049276,-470.04175,-470.040806,-470.081813,9
45913,N=C1CNC(=O)C(=N)N1,2.3202,71.82,-0.2503,-0.0488,0.2015,0.116084,28.727,-450.183943,-450.176248,-450.175303,-450.216678,9
45914,N=C1CNC(=O)C(=O)N1,3.9065,66.87,-0.2617,-0.0614,0.2003,0.103295,28.071,-470.073964,-470.066312,-470.065368,-470.106761,9
45915,N=C1CNC(=O)C(=O)O1,4.2459,62.11,-0.275,-0.072,0.203,0.09015,27.286,-489.94341,-489.935848,-489.934904,-489.976208,9
45916,N=C1COC(=N)C(=N)N1,1.2145,73.06,-0.2514,-0.0541,0.1973,0.115478,28.6,-450.153853,-450.146247,-450.145303,-450.186406,9
45917,N=C1COC(=N)C(=O)N1,2.8197,68.49,-0.2785,-0.0658,0.2127,0.102773,27.817,-470.04514,-470.037606,-470.036662,-470.077779,9
45918,N=C1COC(=N)C(=O)O1,1.946,63.09,-0.2957,-0.082,0.2137,0.090073,26.725,-489.917715,-489.910374,-489.90943,-489.95018,9
45919,N=C1COC(=O)C(=N)N1,2.3258,68.07,-0.263,-0.0676,0.1955,0.103203,27.727,-470.052391,-470.044889,-470.043945,-470.084899,9
45920,N=C1COC(=O)C(=O)N1,4.0753,63.17,-0.2814,-0.0784,0.2029,0.090489,27.022,-489.942817,-489.935369,-489.934425,-489.975412,9
45921,N=C1COC(=O)C(=O)O1,3.353,58.34,-0.2964,-0.0903,0.2061,0.077487,26.094,-509.812023,-509.804705,-509.803761,-509.844572,9
45922,N=C1NC(=O)CCC1=O,1.8655,69.68,-0.2654,-0.0743,0.1911,0.114054,28.635,-454.010282,-454.002591,-454.001647,-454.043075,9
45923,N=C1NC(=O)CNC1=O,2.861,67.07,-0.2686,-0.0537,0.2148,0.103068,28.039,-470.075671,-470.067887,-470.066943,-470.109501,9
45924,N=C1NC(=O)COC1=N,2.1658,67.49,-0.2696,-0.0609,0.2087,0.103145,27.636,-470.056073,-470.048543,-470.047599,-470.08879,9
45925,N=C1NC(=O)COC1=O,1.1826,62.79,-0.2862,-0.0732,0.2129,0.090725,26.775,-489.954858,-489.94728,-489.946336,-489.989291,9
45926,N=C1NC(=[NH2+])N[CH-]C1=O,8.4459,79.98,-0.1742,-0.0304,0.1438,0.115171,30.381,-450.144451,-450.136465,-450.13552,-450.176945,9
45927,N=C1NCC(=O)NC1=O,2.0988,66.35,-0.2516,-0.0657,0.1859,0.103644,27.748,-470.082286,-470.074764,-470.073819,-470.114832,9
45928,N=C1NCC(=O)OC1=N,1.8118,66.56,-0.2523,-0.06,0.1923,0.102746,27.832,-470.049835,-470.042284,-470.041339,-470.082528,9
45929,N=C1OC(=O)CCC1=O,2.4232,64.85,-0.2761,-0.087,0.1891,0.100837,27.849,-473.879736,-473.872091,-473.871147,-473.912837,9
45930,N=C1OC(=O)CNC1=O,3.4547,62.2,-0.2755,-0.0637,0.2118,0.089988,27.239,-489.944358,-489.936753,-489.935808,-489.977459,9
45931,N=C1OC(=O)COC1=O,2.6101,58.13,-0.3011,-0.082,0.2192,0.077291,26.096,-509.813168,-509.805822,-509.804878,-509.845856,9
45932,N=C1OCC(=O)NC1=O,2.7634,62.93,-0.2846,-0.0744,0.2102,0.090358,26.923,-489.946165,-489.938691,-489.937746,-489.978971,9
45933,N=C1OCC(=O)OC1=N,2.5065,63.19,-0.2837,-0.0676,0.2161,0.089492,26.952,-489.914717,-489.907275,-489.906331,-489.947449,9
45934,C1C(=O)C(=O)CNC1=O,3.6681,63.78,-0.252,-0.1002,0.1518,0.100732,28.513,-473.882034,-473.874145,-473.873201,-473.915274,9
45935,C1CC(=O)NC(=O)C1=O,2.855,64.38,-0.2635,-0.0891,0.1745,0.101847,27.741,-473.910181,-473.902603,-473.901658,-473.942906,9
45936,C1C(=O)NC(=O)C(=O)O1,2.9545,57.94,-0.2909,-0.0866,0.2043,0.07797,26.148,-509.843815,-509.836328,-509.835384,-509.877142,9
45937,N=C1NCC(=O)C11CO1,4.2547,68.31,-0.2423,-0.0536,0.1887,0.11257,29.167,-453.945539,-453.937591,-453.936647,-453.978517,9
45938,N=C1OCC(=O)C11CC1,0.5574,71.51,-0.2592,-0.0386,0.2206,0.124822,29.106,-437.915943,-437.90821,-437.907266,-437.948436,9
45939,N=C1OCC(=O)C11CN1,2.2011,68.09,-0.2538,-0.0508,0.203,0.113566,28.172,-453.949471,-453.941898,-453.940954,-453.981853,9
45940,N=C1OCC(=O)C11CO1,2.5131,64.3,-0.2626,-0.0665,0.1961,0.100316,27.628,-473.821199,-473.81365,-473.812706,-473.85372,9
45941,C1CC(=O)C2(C1=O)CC2,0.8205,73.81,-0.2395,-0.0413,0.1982,0.135637,30.234,-421.876867,-421.868726,-421.867782,-421.91032,9
45942,C1CC(=O)C2(C1=O)CN2,2.4366,70.55,-0.243,-0.0564,0.1866,0.124484,29.227,-437.90979,-437.90189,-437.900946,-437.942734,9
45943,C1CC(=O)C2(C1=O)CO2,2.9293,66.31,-0.2441,-0.0696,0.1745,0.111252,28.717,-457.7813,-457.773409,-457.772465,-457.814459,9
45944,C1CC12C(=O)CNC2=O,1.6643,70.61,-0.2471,-0.0343,0.2129,0.125082,29.51,-437.94429,-437.936394,-437.93545,-437.976934,9
45945,O=C1CNC(=O)C11CN1,3.2193,67.42,-0.2482,-0.0504,0.1978,0.113908,28.493,-453.976806,-453.969107,-453.968163,-454.009266,9
45946,O=C1CNC(=O)C11CO1,3.4789,63.33,-0.2504,-0.0613,0.1891,0.100833,27.905,-473.84977,-473.842137,-473.841192,-473.882271,9
45947,C1CC12C(=O)COC2=O,1.5445,66.49,-0.2603,-0.0468,0.2135,0.112685,28.129,-457.817807,-457.810212,-457.809268,-457.850217,9
45948,O=C1COC(=O)C11CN1,2.9222,63.38,-0.2643,-0.0636,0.2007,0.101397,27.176,-473.84951,-473.842087,-473.841143,-473.881761,9
45949,O=C1COC(=O)C11CO1,2.5434,59.31,-0.2652,-0.076,0.1891,0.088266,26.63,-493.721218,-493.713834,-493.71289,-493.753561,9
45950,N=C1NCC(=O)C1C#N,6.8733,68.3,-0.2583,-0.0589,0.1995,0.101273,29.022,-432.903143,-432.894991,-432.894047,-432.937137,9
45951,N=C1OCC(=O)C1C#C,1.8413,69.11,-0.2591,-0.0494,0.2098,0.09926,29.578,-436.674317,-436.666161,-436.665217,-436.708017,9
45952,N=C1OCC(=O)C1C#N,5.2734,64.29,-0.2866,-0.07,0.2166,0.088902,27.555,-452.778098,-452.770294,-452.76935,-452.811665,9
45953,C#CC1C(=O)CCC1=O,2.5223,71.6,-0.2409,-0.0553,0.1857,0.110262,30.722,-420.634779,-420.626167,-420.625223,-420.670812,9
45954,O=C1CNC(=O)C1C#C,2.8824,68.5,-0.2495,-0.0447,0.2048,0.099726,29.896,-436.703891,-436.695652,-436.694707,-436.737636,9
45955,O=C1COC(=O)C1C#C,1.9246,64.38,-0.2635,-0.0565,0.2069,0.087192,28.592,-456.575944,-456.567986,-456.567042,-456.609308,9
45956,N=C1COC(=N)C2CN12,1.7448,72.74,-0.2514,-0.0108,0.2405,0.126524,28.151,-434.047419,-434.040051,-434.039106,-434.079661,9
45957,N=C1COC(=O)C2CN12,1.8168,67.31,-0.258,-0.0212,0.2367,0.114357,27.206,-453.947584,-453.94038,-453.939436,-453.979584,9
45958,N=C1NCC(=O)C2OC12,2.1572,68.13,-0.2398,-0.0471,0.1927,0.113832,28.351,-453.94764,-453.9401,-453.939156,-453.97997,9
45959,N=C1OCC(=O)C2CC12,1.3138,71.36,-0.2541,-0.0323,0.2218,0.125479,28.521,-437.90422,-437.896678,-437.895734,-437.936796,9
45960,N=C1OCC(=O)C2CN12,2.03,68.05,-0.2559,-0.0462,0.2097,0.113299,27.656,-453.933411,-453.926037,-453.925093,-453.965825,9
45961,N=C1OCC(=O)C2NC12,1.7654,67.96,-0.2572,-0.0429,0.2143,0.114206,27.682,-453.94189,-453.934556,-453.933612,-453.974063,9
45962,N=C1OCC(=O)C2OC12,0.4695,64.43,-0.2677,-0.058,0.2097,0.101352,26.914,-473.821335,-473.81409,-473.813145,-473.853474,9
45963,N=C1OCC(=O)N2CC12,1.218,67.92,-0.2608,-0.0261,0.2346,0.114061,27.404,-453.946509,-453.939199,-453.938255,-453.978738,9
45964,O=C1CCC(=O)C2CC12,1.7467,72.88,-0.2477,-0.0289,0.2188,0.136976,29.327,-421.867938,-421.86032,-421.859376,-421.900454,9
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45966,O=C1CCC(=O)C2OC12,0.6877,65.69,-0.2625,-0.0528,0.2096,0.112494,27.846,-457.78569,-457.77822,-457.777276,-457.818371,9
45967,O=C1CCC(=O)N2CC12,0.7411,69.48,-0.255,-0.0446,0.2104,0.125269,28.281,-437.911986,-437.904554,-437.903609,-437.944189,9
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45969,O=C1CNC(=O)C2CN12,1.3785,66.25,-0.2549,-0.0187,0.2362,0.114609,27.63,-453.976663,-453.969299,-453.968355,-454.008808,9
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45977,O=C1COC(=O)N2CC12,2.6354,62.69,-0.2647,-0.0564,0.2082,0.101136,26.747,-473.836918,-473.829601,-473.828657,-473.869441,9
45978,N=C1CC=CC(=O)CO1,1.9315,73.66,-0.2509,-0.0655,0.1854,0.124942,29.156,-437.906535,-437.898684,-437.89774,-437.939621,9
45979,N=C1OCC(=O)CC=C1,0.6961,74.77,-0.2448,-0.052,0.1928,0.125046,29.23,-437.912652,-437.90487,-437.903926,-437.945554,9
45980,N=C1OCC(=O)NC=C1,2.545,74.36,-0.2365,-0.0478,0.1887,0.115065,28.165,-453.988564,-453.981105,-453.980161,-454.020835,9
45981,C1C=CC(=O)CNC1=O,2.0938,72.78,-0.2419,-0.0673,0.1747,0.125852,29.438,-437.942203,-437.934387,-437.933443,-437.974958,9
45982,C1C=CC(=O)COC1=O,3.1291,68.8,-0.2565,-0.0706,0.1859,0.112677,28.253,-457.804928,-457.797278,-457.796334,-457.83765,9
45983,C1CC(=O)C=CCC1=O,2.6845,76.35,-0.2478,-0.0624,0.1854,0.136454,29.94,-421.873872,-421.865804,-421.86486,-421.907448,9
45984,C1CC(=O)NC=CC1=O,2.6005,75.71,-0.2439,-0.06,0.1839,0.126533,28.916,-437.955251,-437.94759,-437.946646,-437.987803,9
45985,C1C=CC(=O)NCC1=O,1.1991,72.43,-0.2407,-0.0487,0.192,0.125581,29.471,-437.941022,-437.933187,-437.932243,-437.973925,9
45986,C1C(=O)NC=CC(=O)N1,2.8415,71.2,-0.2413,-0.044,0.1973,0.115524,28.476,-454.017481,-454.009936,-454.008992,-454.049797,9
45987,C1C=CC(=O)OCC1=O,2.5902,68.79,-0.2569,-0.0639,0.1931,0.112692,28.403,-457.811498,-457.80384,-457.802896,-457.844247,9
45988,C1C(=O)NC=CC(=O)O1,4.5417,68.02,-0.2566,-0.0599,0.1968,0.10278,27.237,-473.888356,-473.881035,-473.880091,-473.920555,9
45989,C1C(=O)C=CNC(=O)O1,3.8293,68.18,-0.2538,-0.066,0.1878,0.102781,27.199,-473.882765,-473.875407,-473.874463,-473.91507,9
45990,C1C(=O)C=CNC(=O)N1,2.205,71.53,-0.239,-0.053,0.1859,0.115714,28.352,-454.013506,-454.005962,-454.005018,-454.045865,9
45991,N=C1OCC(=C1)C1CC1,4.332,85.02,-0.2322,-0.0227,0.2095,0.149165,30.18,-401.963552,-401.955614,-401.95467,-401.996677,9
45992,N=C1OCC(=C1)C1CN1,2.9307,80.18,-0.2381,-0.0345,0.2036,0.137833,29.161,-418.001256,-417.99342,-417.992475,-418.034698,9
45993,N=C1OCC(=C1)C1CO1,3.2209,77.03,-0.2443,-0.0389,0.2054,0.125091,28.425,-437.883383,-437.875694,-437.87475,-437.916284,9
45994,N=C1OCC(=C1)N1CC1,4.6681,81.59,-0.2222,-0.0135,0.2086,0.137388,29.245,-418.000828,-417.993058,-417.992114,-418.033528,9
45995,C1CC1C2=CC(=O)CC2,4.6294,87.08,-0.2275,-0.0351,0.1924,0.160273,31.183,-385.92431,-385.916044,-385.915099,-385.958042,9
45996,O=C1CCC(=C1)C1CN1,3.5932,83.69,-0.2361,-0.0465,0.1896,0.149011,30.21,-401.962323,-401.95419,-401.953246,-401.996038,9
45997,O=C1CCC(=C1)C1CO1,3.4121,78.82,-0.2377,-0.0504,0.1872,0.136073,29.489,-421.843745,-421.835715,-421.834771,-421.877237,9
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46015,C#CC1=NCC(=O)CN1,3.599,76.24,-0.2353,-0.0304,0.2048,0.112183,30.327,-416.796336,-416.788054,-416.78711,-416.829922,9
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46025,N=C1OCC(C#C)C1=O,4.1174,70.74,-0.2585,-0.0763,0.1822,0.100044,29.353,-436.670968,-436.662947,-436.662003,-436.704021,9
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46429,O=C1OCC1OCC#C,3.1755,68.09,-0.2601,-0.0117,0.2485,0.110245,30.504,-457.726592,-457.717842,-457.716897,-457.761319,9
46430,O=C1OCC1OCC#N,4.0855,62.98,-0.2792,-0.0279,0.2514,0.099938,28.457,-473.830709,-473.822328,-473.821384,-473.865259,9
46431,N=C1OCC2(CC12)C#C,2.635,78.14,-0.2531,0.0082,0.2613,0.124727,30.066,-400.72293,-400.715178,-400.714234,-400.755124,9
46432,N=C1OCC2(CC12)C#N,2.577,72.45,-0.2758,-0.0108,0.265,0.114513,27.901,-416.827935,-416.820559,-416.819615,-416.859947,9
46433,N=C1OCC2(CN12)C#C,3.8241,74.11,-0.2628,0.0043,0.2671,0.112675,29.13,-416.757609,-416.749993,-416.749048,-416.789765,9
46434,N=C1OCC2(CN12)C#N,4.0652,68.57,-0.283,-0.017,0.266,0.102308,27.087,-432.860325,-432.853056,-432.852112,-432.892317,9
46435,N=C1OCC2(NC12)C#C,3.2651,75.06,-0.2482,-0.0011,0.2472,0.11324,29.252,-416.76012,-416.752506,-416.751562,-416.792214,9
46436,N=C1OCC2(NC12)C#N,1.0309,69.49,-0.2729,-0.0211,0.2518,0.102877,27.172,-432.862842,-432.855586,-432.854642,-432.894764,9
46437,N=C1OCC2(OC12)C#C,3.2017,71.09,-0.2658,-0.0127,0.2531,0.100295,28.512,-436.639665,-436.632148,-436.631203,-436.671714,9
46438,N=C1OCC2(OC12)C#N,2.3525,65.59,-0.2883,-0.0339,0.2545,0.089854,26.517,-452.740649,-452.733471,-452.732527,-452.772528,9
46439,O=C1CCC2(CC12)C#C,2.713,80.2,-0.2382,-0.0204,0.2178,0.135647,31.217,-384.681635,-384.673643,-384.672699,-384.714092,9
46440,O=C1CCC2(CC12)C#N,3.2768,74.23,-0.2581,-0.0376,0.2206,0.125438,29.056,-400.787698,-400.780071,-400.779127,-400.819994,9
46441,O=C1CCC2(CN12)C#C,3.8323,75.9,-0.2564,-0.0172,0.2392,0.123628,30.335,-400.72217,-400.714222,-400.713278,-400.754889,9
46442,O=C1CCC2(CN12)C#N,4.0019,70.18,-0.2744,-0.0319,0.2424,0.113374,28.183,-416.826458,-416.818831,-416.817887,-416.859313,9
46443,O=C1CCC2(NC12)C#C,2.9136,76.88,-0.2338,-0.0278,0.206,0.12418,30.424,-400.72047,-400.712608,-400.711664,-400.752832,9
46444,O=C1CCC2(NC12)C#N,1.7575,71.04,-0.2553,-0.0456,0.2097,0.113842,28.34,-416.82436,-416.816852,-416.815908,-416.856558,9
46445,O=C1CCC2(OC12)C#C,2.8011,72.86,-0.2457,-0.0398,0.2059,0.111299,29.652,-420.600181,-420.592409,-420.591464,-420.632535,9
46446,O=C1CCC2(OC12)C#N,2.6798,67.1,-0.2666,-0.0587,0.208,0.100904,27.639,-436.702455,-436.695021,-436.694077,-436.734644,9
46447,O=C1CNC2(CC12)C#C,2.1825,76.69,-0.2185,-0.0245,0.1939,0.124051,30.691,-400.714111,-400.706205,-400.705261,-400.746515,9
46448,O=C1CNC2(CC12)C#N,2.088,70.84,-0.2392,-0.0423,0.197,0.11374,28.596,-416.818338,-416.810782,-416.809838,-416.850602,9
46449,O=C1COC2(CC12)C#C,1.9958,73.38,-0.2408,-0.0327,0.2081,0.110869,29.864,-420.590763,-420.582914,-420.58197,-420.623287,9
46450,O=C1COC2(CC12)C#N,2.8505,67.58,-0.2657,-0.0509,0.2148,0.100535,27.789,-436.694126,-436.686615,-436.68567,-436.726548,9
46451,O=C1NCC2(CC12)C#C,3.3273,76.3,-0.2401,0.0128,0.2529,0.124992,30.445,-400.748731,-400.740864,-400.73992,-400.781023,9
46452,O=C1NCC2(CC12)C#N,3.1855,70.72,-0.2604,-0.0057,0.2547,0.114805,28.264,-416.854356,-416.846868,-416.845924,-416.88646,9
46453,O=C1NCC2(CN12)C#C,4.6014,72.57,-0.2565,0.0109,0.2674,0.112981,29.567,-416.786979,-416.779219,-416.778275,-416.819249,9
46454,O=C1NCC2(CN12)C#N,4.816,67.11,-0.2786,-0.0102,0.2684,0.102652,27.504,-432.890518,-432.883113,-432.882169,-432.922604,9
46455,O=C1NCC2(NC12)C#C,3.7831,73.13,-0.2347,0.005,0.2397,0.113458,29.697,-416.785702,-416.777952,-416.777008,-416.81791,9
46456,O=C1NCC2(NC12)C#N,2.0372,67.7,-0.2566,-0.0149,0.2417,0.10313,27.593,-432.889061,-432.881681,-432.880737,-432.921075,9
46457,O=C1NCC2(OC12)C#C,3.9593,69.1,-0.247,-0.0073,0.2398,0.100478,29.0,-436.664833,-436.657164,-436.65622,-436.69702,9
46458,O=C1OCC2(CC12)C#C,3.9983,72.42,-0.2585,-0.0052,0.2533,0.112606,29.065,-420.624255,-420.616664,-420.61572,-420.656358,9
46459,O=C1OCC2(CC12)C#N,2.3004,66.91,-0.2857,-0.0242,0.2615,0.102376,26.917,-436.728389,-436.72117,-436.720226,-436.760308,9
46460,O=C1OCC2(CN12)C#C,4.7453,68.59,-0.2718,-0.0047,0.2671,0.100635,28.1,-436.66149,-436.65404,-436.653095,-436.693524,9
46461,O=C1OCC2(CN12)C#N,3.666,63.24,-0.3028,-0.0262,0.2767,0.090263,26.067,-452.763328,-452.756224,-452.75528,-452.795191,9
46462,O=C1OCC2(NC12)C#C,4.7906,69.28,-0.2517,-0.0149,0.2368,0.101077,28.279,-436.660104,-436.652648,-436.651704,-436.692109,9
46463,O=C1OCC2(NC12)C#N,1.461,63.91,-0.2774,-0.035,0.2424,0.090699,26.215,-452.761891,-452.75479,-452.753846,-452.793717,9
46464,O=C1OCC2(OC12)C#C,4.2892,65.35,-0.2667,-0.0281,0.2386,0.088121,27.552,-456.538413,-456.531048,-456.530104,-456.57038,9
46465,O=C1OCC2(OC12)C#N,1.1737,60.03,-0.2916,-0.0492,0.2424,0.07767,25.57,-472.638336,-472.631309,-472.630365,-472.670131,9
46466,N=C1NCC2(CC2)C1=O,5.876,76.68,-0.2343,-0.0478,0.1865,0.137061,30.567,-418.026133,-418.017897,-418.016952,-418.060271,9
46467,N=C1NCC2(CN2)C1=O,6.8913,73.18,-0.2382,-0.0566,0.1816,0.125683,29.706,-434.058199,-434.050224,-434.049279,-434.09124,9
46468,N=C1NCC2(CO2)C1=O,5.809,69.13,-0.2444,-0.0681,0.1763,0.11293,28.992,-453.939449,-453.93158,-453.930635,-453.972376,9
46469,N=C1OCC2(CC2)C1=O,4.8657,72.79,-0.2557,-0.0656,0.1901,0.124949,29.011,-437.902846,-437.89507,-437.894125,-437.935788,9
46470,N=C1OCC2(CN2)C1=O,5.6502,69.3,-0.2525,-0.0742,0.1783,0.113355,28.243,-453.934496,-453.926821,-453.925877,-453.967458,9
46471,N=C1OCC2(CO2)C1=O,4.4772,65.23,-0.2608,-0.0861,0.1747,0.100567,27.538,-473.814927,-473.807362,-473.806418,-473.847725,9
46472,C1CC2(CC2)C(=O)C1=O,4.826,73.9,-0.2288,-0.0841,0.1448,0.135858,30.178,-421.857401,-421.849421,-421.848477,-421.890284,9
46473,O=C1CCC2(CN2)C1=O,5.5767,70.17,-0.2313,-0.0925,0.1388,0.124354,29.389,-437.890038,-437.882173,-437.881229,-437.922907,9
46474,O=C1CCC2(CO2)C1=O,4.3871,66.2,-0.2376,-0.1027,0.1349,0.111494,28.715,-457.770608,-457.762812,-457.761868,-457.803509,9
46475,C1CC12C(=O)C(=O)CN2,3.8672,70.48,-0.2178,-0.0895,0.1283,0.124354,29.672,-437.892182,-437.884287,-437.883343,-437.924935,9
46476,C1CC12C(=O)C(=O)CO2,3.3915,68.21,-0.2367,-0.0989,0.1379,0.110953,29.031,-457.768844,-457.760965,-457.760021,-457.801852,9
46477,C1CC12CNC(=O)C2=O,6.0657,71.01,-0.2327,-0.0593,0.1734,0.125448,29.304,-437.929292,-437.921478,-437.920534,-437.962026,9
46478,O=C1NCC2(CN2)C1=O,6.8767,67.58,-0.2343,-0.0681,0.1662,0.113886,28.532,-453.961146,-453.953434,-453.95249,-453.993874,9
46479,O=C1NCC2(CO2)C1=O,5.6796,63.56,-0.2413,-0.08,0.1613,0.101103,27.819,-473.841813,-473.834203,-473.833259,-473.874472,9
46480,C1CC12COC(=O)C2=O,5.7066,67.02,-0.253,-0.0799,0.173,0.112854,28.108,-457.801422,-457.7938,-457.792856,-457.834171,9
46481,O=C1OCC2(CN2)C1=O,6.0551,63.63,-0.253,-0.0892,0.1638,0.101266,27.336,-473.832676,-473.825157,-473.824212,-473.86544,9
46482,O=C1OCC2(CO2)C1=O,4.8789,59.54,-0.2606,-0.1014,0.1592,0.088461,26.645,-493.712284,-493.704866,-493.703922,-493.744918,9
46483,N=C1OCC2(CC2)C=C1,3.7847,83.66,-0.2385,-0.0297,0.2087,0.149562,30.089,-401.959038,-401.951425,-401.950481,-401.991131,9
46484,N=C1OCC2(CN2)C=C1,3.7116,79.59,-0.2481,-0.0369,0.2111,0.138166,29.201,-417.997197,-417.989724,-417.98878,-418.029236,9
46485,N=C1OCC2(CO2)C=C1,3.5167,76.21,-0.2516,-0.0462,0.2054,0.125407,28.481,-437.87998,-437.872588,-437.871644,-437.911996,9
46486,C1CC2(CC2)C=CC1=O,4.0199,85.09,-0.2328,-0.0455,0.1873,0.160805,30.965,-385.921412,-385.913618,-385.912674,-385.953707,9
46487,O=C1CCC2(CN2)C=C1,3.5936,80.72,-0.2394,-0.0527,0.1867,0.149472,30.08,-401.959823,-401.952165,-401.951221,-401.992068,9
46488,O=C1CCC2(CO2)C=C1,3.1858,77.11,-0.2441,-0.0609,0.1833,0.136644,29.39,-421.843037,-421.83545,-421.834506,-421.875306,9
46489,C1CC12C=CC(=O)CN2,3.6123,81.75,-0.2159,-0.0494,0.1664,0.149361,30.441,-401.958967,-401.951273,-401.950329,-401.991185,9
46490,C1CC12C=CC(=O)CO2,3.7401,78.82,-0.2327,-0.055,0.1777,0.136223,29.713,-421.835549,-421.827948,-421.827004,-421.867699,9
46491,C1CC12CNC(=O)C=C2,4.4636,80.64,-0.2368,-0.0302,0.2065,0.149942,30.354,-401.984374,-401.976682,-401.975738,-402.016524,9
46492,O=C1NCC2(CN2)C=C1,3.9193,76.7,-0.2434,-0.0367,0.2066,0.138645,29.438,-418.023983,-418.016446,-418.015502,-418.056041,9
46493,O=C1NCC2(CO2)C=C1,2.8999,72.88,-0.2478,-0.0451,0.2027,0.125831,28.746,-437.906534,-437.89907,-437.898126,-437.938618,9
46494,C1CC12COC(=O)C=C2,5.2213,77.2,-0.2595,-0.0442,0.2152,0.13728,29.203,-421.858673,-421.851169,-421.850225,-421.890743,9
46495,O=C1OCC2(CN2)C=C1,4.8046,73.13,-0.2654,-0.0517,0.2137,0.125855,28.335,-437.896461,-437.889089,-437.888145,-437.92849,9
46496,O=C1OCC2(CO2)C=C1,5.0021,69.76,-0.2715,-0.0609,0.2106,0.113081,27.623,-457.778506,-457.771211,-457.770267,-457.81052,9
46497,N=C1CCC2(CC2)CO1,3.2631,80.89,-0.2527,0.0237,0.2764,0.173042,31.698,-403.158904,-403.150847,-403.149903,-403.191569,9
46498,N=C1CCC2(CN2)CO1,2.5424,76.66,-0.2493,0.0283,0.2776,0.161908,30.728,-419.198409,-419.190477,-419.189532,-419.231782,9
46499,N=C1CCC2(CO2)CO1,2.0782,73.23,-0.2578,0.0257,0.2835,0.148953,30.099,-439.081647,-439.073856,-439.072912,-439.114443,9
46500,N=C1CNC2(CC2)CO1,3.0147,77.53,-0.2333,0.0216,0.2549,0.16166,31.125,-419.196956,-419.189007,-419.188063,-419.229543,9
46501,N=C1COC2(CC2)CO1,3.0266,74.02,-0.2532,0.019,0.2722,0.148666,30.396,-439.074581,-439.066742,-439.065798,-439.107076,9
46502,N=C1OCC2(CC2)CO1,4.8293,73.87,-0.2427,0.0553,0.2979,0.148947,30.121,-439.082726,-439.074761,-439.073817,-439.115977,9
46503,N=C1OCC2(CN2)CO1,5.4601,70.9,-0.2462,0.0423,0.2884,0.1377,29.218,-455.122059,-455.114264,-455.11332,-455.155043,9
46504,N=C1OCC2(CO2)CO1,3.97,66.51,-0.2573,0.0365,0.2939,0.125004,28.463,-475.005143,-474.9976,-474.996656,-475.037799,9
46505,C1CC2(CCC1=O)CC2,2.9749,82.48,-0.2335,-0.0101,0.2234,0.184182,32.596,-387.12154,-387.113354,-387.11241,-387.154247,9
46506,C1CC2(CC2)CNC1=O,3.8861,79.37,-0.234,0.0349,0.2689,0.1735,31.916,-403.188463,-403.180341,-403.179396,-403.221203,9
46507,C1CC2(CC2)COC1=O,4.5671,75.63,-0.2567,0.0152,0.2719,0.160621,30.934,-423.060327,-423.052312,-423.051368,-423.093144,9
46508,C1CC2(CC2)NCC1=O,2.5326,79.26,-0.2141,-0.0149,0.1992,0.172727,32.082,-403.158926,-403.150823,-403.149879,-403.191597,9
46509,C1CC2(CC2)OCC1=O,2.8876,75.66,-0.2325,-0.0209,0.2116,0.159542,31.426,-423.036221,-423.028196,-423.027252,-423.068835,9
46510,O=C1CCC2(CN2)CN1,4.04,75.92,-0.2371,0.0328,0.2698,0.162292,30.991,-419.229533,-419.22156,-419.220616,-419.262213,9
46511,O=C1CCC2(CN2)CO1,4.04,71.5,-0.2581,0.0123,0.2703,0.149685,29.837,-439.09936,-439.09158,-439.090635,-439.13228,9
46512,C1CC2(CCC1=O)CO2,2.8383,75.28,-0.2382,-0.0145,0.2237,0.160168,30.98,-423.04686,-423.038884,-423.03794,-423.079542,9
46513,O=C1CCC2(CO2)CN1,2.9919,71.91,-0.2419,0.028,0.2699,0.149163,30.47,-439.109708,-439.101751,-439.100807,-439.142918,9
46514,O=C1CCC2(CO2)CO1,3.0369,68.02,-0.2671,0.0086,0.2756,0.136691,29.215,-458.982395,-458.974729,-458.973785,-459.015141,9
46515,C1CC12CNC(=O)CN2,4.0023,76.06,-0.2229,0.0358,0.2587,0.161918,31.468,-419.22429,-419.216303,-419.215359,-419.256795,9
46516,C1CC12COC(=O)CN2,4.0924,72.08,-0.2307,0.014,0.2447,0.149284,30.348,-439.098411,-439.090525,-439.089581,-439.131081,9
46517,C1CC12CNC(=O)CO2,3.6842,72.42,-0.2364,0.0296,0.266,0.149104,30.648,-439.104618,-439.096732,-439.095788,-439.137087,9
46518,C1CC12COC(=O)CO2,3.8638,68.73,-0.2543,0.009,0.2633,0.136331,29.552,-458.976276,-458.96853,-458.967586,-459.008776,9
46519,C1CC12CNC(=O)NC2,4.2168,75.86,-0.2342,0.0628,0.297,0.162325,31.567,-419.246605,-419.238461,-419.237517,-419.279376,9
46520,C1CC12CNC(=O)OC2,5.3209,72.33,-0.2492,0.061,0.3101,0.149875,30.218,-439.121016,-439.113107,-439.112163,-439.153752,9
46521,C1C2(CNC(=O)N1)CN2,4.5501,72.46,-0.2378,0.0583,0.2961,0.151029,30.661,-435.286882,-435.278848,-435.277904,-435.319765,9
46522,O=C1NCC2(CN2)CO1,6.0233,68.96,-0.2528,0.0534,0.3062,0.138419,29.386,-455.15984,-455.152016,-455.151072,-455.192705,9
46523,C1C2(CNC(=O)N1)CO2,4.8716,68.88,-0.2398,0.061,0.3008,0.137897,30.155,-455.168843,-455.160745,-455.159801,-455.202172,9
46524,O=C1NCC2(CO2)CO1,5.8609,65.36,-0.2561,0.0544,0.3105,0.125619,28.616,-475.041932,-475.034223,-475.033279,-475.074737,9
46525,C1CC12COC(=O)OC2,5.9345,69.01,-0.2771,0.045,0.3221,0.137044,29.038,-458.992263,-458.984514,-458.98357,-459.025075,9
46526,C1C2(N1)COC(=O)OC2,6.1468,65.65,-0.2749,0.0406,0.3155,0.125698,28.136,-475.031109,-475.023474,-475.022529,-475.064054,9
46527,C1C2(COC(=O)O1)CO2,4.7462,61.39,-0.2822,0.0221,0.3042,0.112861,27.472,-494.911052,-494.903604,-494.90266,-494.943878,9
46528,N=C1CC2(CCC2)CO1,3.2518,80.0,-0.2534,0.0309,0.2842,0.172961,31.11,-403.163598,-403.15564,-403.154696,-403.196324,9
46529,N=C1CC2(CCO2)CO1,4.1779,73.16,-0.2488,0.0275,0.2763,0.148661,29.692,-439.088782,-439.0809,-439.079956,-439.121861,9
46530,N=C1CC2(COC2)CO1,1.961,72.66,-0.2588,0.0209,0.2797,0.149011,29.328,-439.080638,-439.072778,-439.071833,-439.113933,9
46531,N=C1CCC2(CCC2)O1,3.2265,80.43,-0.2505,0.0319,0.2825,0.172756,31.287,-403.172096,-403.164168,-403.163224,-403.204692,9
46532,N=C1CCC2(COC2)O1,1.8203,72.96,-0.2596,0.0219,0.2815,0.148822,29.518,-439.087352,-439.079537,-439.078592,-439.120335,9
46533,N=C1NC2(COC2)CO1,1.9227,69.87,-0.237,0.0521,0.2891,0.137681,29.031,-455.138968,-455.131243,-455.130299,-455.171773,9
46534,N=C1OCC2(CCC2)O1,4.3161,73.38,-0.2508,0.055,0.3057,0.149056,29.496,-439.101222,-439.093537,-439.092593,-439.13383,9
46535,N=C1OCC2(COC2)O1,3.2099,66.07,-0.2619,0.0404,0.3024,0.125039,27.756,-475.015553,-475.007977,-475.007033,-475.04855,9
46536,C1CC2(C1)CC(=O)NC2,3.8323,78.87,-0.2357,0.0363,0.272,0.17316,31.503,-403.189662,-403.181595,-403.18065,-403.222485,9
46537,C1CC2(C1)CC(=O)OC2,4.5068,74.75,-0.2616,0.0147,0.2763,0.160793,30.167,-423.066013,-423.058207,-423.057263,-423.098664,9
46538,O=C1CC2(CCO2)CN1,4.6436,72.02,-0.2377,0.0346,0.2723,0.148928,30.091,-439.115485,-439.107484,-439.106539,-439.148717,9
46539,O=C1CC2(CCO2)CO1,5.427,67.91,-0.2569,0.0115,0.2684,0.136513,28.741,-458.99113,-458.983411,-458.982467,-459.024108,9
46540,C1C(=O)NCC12COC2,2.7327,71.57,-0.2447,0.0265,0.2711,0.149333,29.657,-439.107164,-439.099232,-439.098288,-439.140485,9
46541,C1C(=O)OCC12COC2,2.8689,67.52,-0.2637,0.0046,0.2683,0.136832,28.384,-458.982666,-458.974956,-458.974012,-459.015916,9
46542,C1CC2(C1)CCC(=O)C2,2.8894,81.92,-0.234,-0.0128,0.2212,0.183418,32.392,-387.119654,-387.111423,-387.110479,-387.152718,9
46543,C1CC2(C1)CCC(=O)N2,3.854,79.52,-0.2358,0.0356,0.2714,0.173124,31.608,-403.195105,-403.18709,-403.186146,-403.227795,9
46544,C1CC2(C1)CCC(=O)O2,4.2912,75.27,-0.2609,0.0162,0.2771,0.160591,30.339,-423.074495,-423.066711,-423.065767,-423.107016,9
46545,O=C1CCC2(CCO2)C1,3.7591,74.96,-0.2349,-0.0145,0.2204,0.159288,30.926,-423.046831,-423.038693,-423.037749,-423.080267,9
46546,C1CC2(CC1=O)COC2,1.7902,74.5,-0.2425,-0.0223,0.2202,0.159539,30.591,-423.037433,-423.029311,-423.028367,-423.071066,9
46547,C1CC2(COC2)NC1=O,2.1047,72.12,-0.2466,0.0259,0.2724,0.149179,29.838,-439.111693,-439.103783,-439.102838,-439.144802,9
46548,C1CC2(COC2)OC1=O,3.3727,67.95,-0.2631,0.0052,0.2682,0.136595,28.584,-458.989408,-458.981733,-458.980788,-459.022325,9
46549,C1C(=O)CNC12COC2,1.8597,71.46,-0.2393,-0.0256,0.2136,0.148074,30.047,-439.077912,-439.069941,-439.068997,-439.111107,9
46550,C1CC2(C1)CC(=O)CO2,2.078,75.31,-0.2417,-0.0239,0.2178,0.159235,30.942,-423.042466,-423.034465,-423.033521,-423.075371,9
46551,C1C(=O)COC12COC2,0.5965,67.98,-0.2505,-0.034,0.2165,0.135331,29.17,-458.957715,-458.94984,-458.948896,-458.990955,9
46552,C1CC2(C1)COC(=O)N2,5.1055,71.86,-0.2564,0.0524,0.3088,0.149708,29.639,-439.130471,-439.122788,-439.121844,-439.162938,9
46553,C1C2(CO1)COC(=O)N2,3.1359,64.65,-0.2686,0.0438,0.3123,0.125646,27.943,-475.046278,-475.038682,-475.037737,-475.079174,9
46554,C1CC2(C1)CNC(=O)N2,4.0406,75.64,-0.2417,0.0603,0.302,0.162296,30.836,-419.252543,-419.24474,-419.243796,-419.284849,9
46555,C1CC2(C1)CNC(=O)O2,4.8128,71.82,-0.2595,0.0531,0.3126,0.149727,29.61,-439.133376,-439.125708,-439.124764,-439.165813,9
46556,C1C2(COC2)NC(=O)N1,2.5184,68.35,-0.254,0.0521,0.3061,0.138311,29.093,-455.169111,-455.161424,-455.16048,-455.201741,9
46557,C1C2(COC2)OC(=O)N1,3.9854,64.61,-0.2656,0.0442,0.3098,0.125688,27.896,-475.048282,-475.040716,-475.039772,-475.081108,9
46558,C1CC2(C1)COC(=O)O2,5.2948,68.15,-0.2876,0.0426,0.3302,0.137172,28.323,-459.009477,-459.001961,-459.001017,-459.042089,9
46559,C1C2(CO1)COC(=O)O2,3.6602,61.02,-0.2749,0.031,0.3059,0.113089,26.588,-494.923526,-494.91609,-494.915146,-494.956751,9
46560,N=C1OCC23CC(C2)C13,3.1713,77.61,-0.2573,0.0238,0.2811,0.150605,27.626,-401.890174,-401.883517,-401.882572,-401.92103,9
46561,N=C1OCC23CC(N2)C13,4.2548,74.4,-0.2483,0.0265,0.2747,0.138903,27.016,-417.92528,-417.918706,-417.917762,-417.956072,9
46562,N=C1OCC23CC(O2)C13,3.6253,70.37,-0.2531,0.0194,0.2725,0.125627,26.727,-437.805954,-437.799372,-437.798428,-437.836783,9
46563,N=C1OCC23CN(C2)C13,4.0319,74.21,-0.238,0.0073,0.2453,0.138693,27.023,-417.906531,-417.899936,-417.898992,-417.937364,9
46564,O=C1CCC23CC(C2)C13,2.8566,79.48,-0.2309,-0.0182,0.2128,0.161095,28.933,-385.850301,-385.843287,-385.842343,-385.88165300000003,9
46565,O=C1CCC23CC(O2)C13,3.3971,72.27,-0.2347,-0.0201,0.2146,0.136411,27.953,-421.769821,-421.762904,-421.76196,-421.801134,9
46566,O=C1CCC23CN(C2)C13,3.9273,75.84,-0.2296,-0.0315,0.1981,0.149236,28.306,-401.867751,-401.86079,-401.859846,-401.899117,9
46567,O=C1CNC23CN(C2)C13,3.3412,72.24,-0.2234,-0.0377,0.1857,0.137862,27.701,-417.903057,-417.896242,-417.895298,-417.934232,9
46568,O=C1COC23CC(C2)C13,1.9106,72.18,-0.2412,-0.0312,0.21,0.136978,27.476,-421.764375,-421.757645,-421.756701,-421.79543,9
46569,O=C1COC23CN(C2)C13,2.1683,68.82,-0.2449,-0.0456,0.1993,0.125062,26.865,-437.782902,-437.776211,-437.775267,-437.813978,9
46570,O=C1NCC23CC(C2)C13,3.7994,76.3,-0.2329,0.028,0.2609,0.150865,27.972,-401.916691,-401.909935,-401.908991,-401.947618,9
46571,O=C1NCC23CC(O2)C13,4.0785,69.03,-0.2376,0.0235,0.2611,0.126029,27.016,-437.833404,-437.826761,-437.825817,-437.864245,9
46572,O=C1NCC23CN(C2)C13,4.9344,72.72,-0.2298,0.0124,0.2422,0.139031,27.315,-417.933615,-417.92694,-417.925996,-417.964495,9
46573,O=C1OCC23CC(C2)C13,4.4449,72.21,-0.2545,0.0065,0.261,0.138404,26.697,-421.790643,-421.784137,-421.783193,-421.821407,9
46574,O=C1OCC23CC(N2)C13,5.6332,69.03,-0.2509,0.0101,0.261,0.126747,26.064,-437.826373,-437.819956,-437.819012,-437.85707,9
46575,O=C1OCC23CC(O2)C13,5.0015,65.09,-0.2577,0.0023,0.2599,0.113452,25.782,-457.706456,-457.700033,-457.699089,-457.737186,9
46576,O=C1OCC23CN(C2)C13,4.8093,68.74,-0.2429,-0.0094,0.2335,0.126493,26.092,-437.806287,-437.799843,-437.798899,-437.837025,9
46577,N=C1OCC23CC12CC3,3.1403,76.62,-0.2403,0.0215,0.2618,0.150222,28.711,-401.92674,-401.919628,-401.918684,-401.958068,9
46578,N=C1OCC23CC12CO3,1.7294,69.02,-0.2474,0.009,0.2564,0.126031,27.185,-437.834956,-437.828096,-437.827152,-437.866141,9
46579,N=C1OCC23CC12NC3,3.7159,73.1,-0.2376,0.0205,0.2582,0.138786,27.996,-417.959083,-417.952122,-417.951178,-417.990269,9
46580,N=C1OCC23CC12OC3,4.0011,69.34,-0.2487,0.0088,0.2574,0.125922,27.203,-437.832061,-437.825197,-437.824253,-437.863238,9
46581,N=C1OCC23CCC12N3,2.9633,73.58,-0.238,0.0083,0.2463,0.138736,27.982,-417.964622,-417.957658,-417.956713,-417.995805,9
46582,N=C1OCC23CCC12O3,3.5521,69.86,-0.2573,0.0027,0.26,0.125675,27.407,-437.845064,-437.838145,-437.8372,-437.876256,9
46583,O=C1CCC23CC12CC3,3.1541,79.12,-0.2278,-0.0086,0.2193,0.161235,29.797,-385.887163,-385.879837,-385.878893,-385.918699,9
46584,O=C1CCC23CC12CO3,2.2706,71.43,-0.2363,-0.0196,0.2167,0.13711,28.259,-421.797065,-421.790023,-421.789079,-421.828388,9
46585,O=C1CCC23CC12OC3,4.2343,71.62,-0.2397,-0.0231,0.2166,0.136977,28.291,-421.792588,-421.785519,-421.784575,-421.823937,9
46586,O=C1CCC23CCC12N3,2.9345,76.31,-0.2359,-0.0183,0.2176,0.149843,29.03,-401.926776,-401.919587,-401.918642,-401.958213,9
46587,O=C1CCC23CCC12O3,3.0809,72.35,-0.2423,-0.0245,0.2178,0.136778,28.472,-421.809968,-421.802803,-421.801859,-421.841453,9
46588,O=C1CNC23CC12NC3,3.1531,71.69,-0.2066,-0.0176,0.189,0.138166,28.666,-417.949614,-417.942482,-417.941538,-417.981003,9
46589,O=C1CNC23CC12OC3,3.2906,67.85,-0.2163,-0.0294,0.1868,0.125253,27.906,-437.821189,-437.814131,-437.813187,-437.852614,9
46590,O=C1COC23CC12CC3,2.2959,72.0,-0.2277,-0.023,0.2046,0.136686,28.498,-421.796702,-421.78953,-421.788585,-421.82822,9
46591,O=C1COC23CC12NC3,3.0777,68.39,-0.2264,-0.0277,0.1988,0.125162,27.835,-437.827382,-437.820329,-437.819385,-437.858814,9
46592,O=C1COC23CC12OC3,2.8202,64.61,-0.2433,-0.0399,0.2034,0.112303,27.023,-457.698885,-457.69193,-457.690986,-457.730317,9
46593,O=C1NCC23CC12CC3,3.7491,75.15,-0.2289,0.0268,0.2557,0.150517,29.028,-401.952186,-401.944955,-401.944011,-401.983637,9
46594,O=C1NCC23CC12CO3,2.6126,67.69,-0.2366,0.0152,0.2518,0.126351,27.494,-437.861406,-437.854439,-437.853495,-437.892686,9
46595,O=C1NCC23CC12OC3,4.9686,67.86,-0.2417,0.014,0.2557,0.126244,27.517,-437.858275,-437.851299,-437.850355,-437.889546,9
46596,O=C1NCC23CCC12N3,3.7873,71.94,-0.2362,0.0128,0.249,0.138878,28.426,-417.989715,-417.982562,-417.981618,-418.021145,9
46597,O=C1NCC23CCC12O3,4.1068,68.33,-0.2445,0.0088,0.2532,0.12591,27.822,-437.870557,-437.863508,-437.862563,-437.901843,9
46598,O=C1OCC23CC12CC3,4.4527,71.16,-0.2472,0.0058,0.253,0.138097,27.744,-421.827498,-421.820529,-421.819585,-421.858755,9
46599,O=C1OCC23CC12CO3,2.9781,63.73,-0.2534,-0.0069,0.2465,0.113856,26.239,-457.734878,-457.728155,-457.72721,-457.765999,9
46600,O=C1OCC23CC12NC3,5.1041,67.62,-0.2412,0.0039,0.2451,0.126667,27.036,-437.859734,-437.852915,-437.851971,-437.890845,9
46601,O=C1OCC23CC12OC3,4.9425,63.88,-0.2604,-0.0087,0.2517,0.113783,26.255,-457.731986,-457.725262,-457.724317,-457.763087,9
46602,O=C1OCC23CCC12N3,3.754,68.17,-0.2504,-0.0086,0.2418,0.126538,27.044,-437.864571,-437.857734,-437.85679,-437.895716,9
46603,O=C1OCC23CCC12O3,4.5815,64.45,-0.2657,-0.0141,0.2516,0.113493,26.464,-457.744158,-457.737376,-457.736432,-457.775291,9
46604,N=C1OCC2=C1CCC2,3.5782,81.17,-0.2338,-0.0181,0.2157,0.150759,28.734,-401.989484,-401.982027,-401.981083,-402.021592,9
46605,N=C1OCC2=C1CCN2,4.6848,79.05,-0.2013,-0.0016,0.1997,0.13956,28.316,-418.032297,-418.024979,-418.024035,-418.064108,9
46606,N=C1OCC2=C1COC2,3.0836,74.06,-0.2423,-0.03,0.2123,0.126528,27.156,-437.900233,-437.892954,-437.89201,-437.932292,9
46607,C1CC2=C(C1)C(=O)CC2,3.816,83.46,-0.2293,-0.0331,0.1962,0.161661,29.811,-385.952083,-385.944283,-385.943339,-385.984755,9
46608,C1CC(=O)C2=C1NCC2,5.4078,82.01,-0.2037,-0.0093,0.1944,0.150765,29.356,-402.002314,-401.994661,-401.993717,-402.034635,9
46609,C1CC(=O)C2=C1COC2,3.4421,76.25,-0.242,-0.0446,0.1975,0.137477,28.214,-421.864108,-421.85649,-421.855545,-421.89674,9
46610,O=C1[CH-]NC2=C1C[NH2+]C2,12.5526,85.82,-0.1017,-0.0056,0.096,0.138452,29.938,-417.939084,-417.93125,-417.930306,-417.971624,9
46611,C1CC2=C(C1)C(=O)NC2,4.2522,78.84,-0.237,-0.0151,0.2219,0.150616,29.41,-402.014397,-402.006589,-402.005644,-402.047101,9
46612,C1CNC2=C1C(=O)NC2,5.1795,76.65,-0.2029,-0.0012,0.2018,0.139648,28.844,-418.05761,-418.050102,-418.049158,-418.089563,9
46613,C1C2=C(COC2)C(=O)N1,4.1472,71.78,-0.2442,-0.0269,0.2173,0.126375,27.827,-437.925827,-437.918181,-437.917237,-437.95856,9
46614,C1CC2=C(C1)C(=O)OC2,5.1503,74.94,-0.2599,-0.0322,0.2277,0.138611,27.766,-421.891008,-421.883706,-421.882762,-421.923045,9
46615,C1CNC2=C1C(=O)OC2,6.3736,72.9,-0.2166,-0.0137,0.2029,0.127422,27.394,-437.936023,-437.928842,-437.927898,-437.967768,9
46616,C1C2=C(CO1)C(=O)OC2,4.027,68.01,-0.2574,-0.0447,0.2127,0.114371,26.181,-457.801139,-457.794017,-457.793073,-457.833126,9
46617,N=C1COC2=NCCN12,1.7065,73.66,-0.2264,0.0068,0.2331,0.127942,26.85,-434.098245,-434.090936,-434.089992,-434.130793,9
46618,N=C1OCC2=CCCC12,3.0034,79.26,-0.2459,0.0029,0.2488,0.150596,28.567,-401.977381,-401.9701,-401.969156,-402.009275,9
46619,N=C1OCC2=CCOC12,4.2458,72.57,-0.2455,-0.0109,0.2345,0.126194,27.096,-437.885913,-437.878801,-437.877857,-437.91779,9
46620,N=C1OCC2=NCCN12,0.8573,73.04,-0.2293,0.0044,0.2336,0.127798,26.907,-434.101941,-434.094674,-434.09373,-434.13426,9
46621,O=C1CCC2=CCCC12,2.6297,81.58,-0.2244,-0.0177,0.2067,0.161201,29.783,-385.937091,-385.92944,-385.928496,-385.969703,9
46622,C1CN2C(=C1)CCC2=O,3.313,80.67,-0.2012,0.017,0.2182,0.150488,28.882,-402.015101,-402.007292,-402.006348,-402.048671,9
46623,O=C1CCC2=CCOC12,4.0129,74.78,-0.2209,-0.0268,0.1941,0.136894,28.299,-421.847891,-421.840421,-421.839477,-421.880425,9
46624,C1CC(=O)N2C1=NCC2,1.204,75.48,-0.2365,0.0002,0.2367,0.139284,27.71,-418.0785,-418.070957,-418.070013,-418.111397,9
46625,O=C1CNC2=NCCC12,1.2065,74.03,-0.2272,-0.0325,0.1947,0.138846,28.194,-418.046388,-418.039119,-418.038175,-418.078301,9
46626,C1CN2C(=O)CNC2=N1,1.3918,72.44,-0.2266,0.005,0.2315,0.128122,27.328,-434.127682,-434.120334,-434.119389,-434.159841,9
46627,O=C1COC2=NCCC12,1.6763,69.79,-0.2507,-0.0434,0.2073,0.1262,27.073,-437.9173,-437.910212,-437.909268,-437.949128,9
46628,C1CN2C(=O)COC2=N1,0.9069,68.35,-0.2443,-0.0067,0.2376,0.115847,25.851,-454.000284,-453.993224,-453.992279,-454.032312,9
46629,O=C1NCC2=CCCC12,3.5914,78.23,-0.2281,0.0104,0.2384,0.150865,28.945,-402.004384,-401.99698,-401.996036,-402.036372,9
46630,C1CN2C(=C1)CNC2=O,3.5217,76.15,-0.2002,0.0201,0.2203,0.139591,28.263,-418.068375,-418.060951,-418.060007,-418.100471,9
46631,O=C1NCC2=CCOC12,5.0549,71.53,-0.2264,-0.0033,0.2231,0.126557,27.439,-437.913815,-437.906607,-437.905662,-437.945713,9
46632,C1CN2C(=N1)CNC2=O,1.6244,71.32,-0.2317,0.0058,0.2374,0.128185,27.237,-434.1322,-434.124846,-434.123901,-434.164424,9
46633,O=C1OCC2=CCCC12,4.2916,74.06,-0.246,-0.0043,0.2417,0.138478,27.594,-421.879041,-421.871925,-421.870981,-421.910813,9
46634,C1CN2C(=C1)COC2=O,4.5543,72.24,-0.2127,0.0093,0.222,0.127126,26.925,-437.944853,-437.93758,-437.936635,-437.977196,9
46635,O=C1OCC2=CCNC12,4.8844,70.86,-0.223,-0.009,0.214,0.126888,27.068,-437.912002,-437.904959,-437.904015,-437.943668,9
46636,O=C1OCC2=CCOC12,5.2038,67.35,-0.2443,-0.0185,0.2258,0.11412,26.123,-457.787314,-457.780379,-457.779435,-457.819016,9
46637,C1CN2C(=N1)COC2=O,2.6057,67.58,-0.2467,-0.006,0.2407,0.1157,25.81,-454.007372,-454.000151,-453.999207,-454.040718,9
46638,N=C1OCC2C(C#C)C12,3.1486,75.92,-0.2517,0.0148,0.2665,0.125006,29.51,-400.720105,-400.712442,-400.711498,-400.752358,9
46639,N=C1OCC2C(C#C)N12,3.9556,72.21,-0.252,0.003,0.255,0.112957,28.617,-416.756645,-416.749101,-416.748157,-416.788834,9
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46730,N=C1OCC2C3CN3C12,3.8746,72.1,-0.2455,0.0073,0.2528,0.138884,27.135,-417.967557,-417.960743,-417.959799,-417.998837,9
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46732,N=C1OCC2C3OC3C12,3.8425,68.35,-0.2504,0.024,0.2744,0.12623,26.467,-437.854908,-437.848123,-437.847179,-437.886379,9
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46852,N=C1NCC2CN2C1=O,6.4157,72.1,-0.2417,-0.0362,0.2056,0.12667,28.636,-434.064909,-434.057493,-434.056549,-434.096766,9
46853,N=C1NCC2NC2C1=O,6.2268,72.17,-0.2307,-0.046,0.1847,0.126597,29.058,-434.059392,-434.051768,-434.050824,-434.091776,9
46854,N=C1NCC2OC2C1=O,5.7918,68.45,-0.2399,-0.0585,0.1814,0.113715,28.3,-453.940796,-453.933248,-453.932304,-453.973193,9
46855,N=C1OCC2CC2C1=O,5.2733,71.45,-0.252,-0.0564,0.1956,0.125854,28.304,-437.897921,-437.890584,-437.88964,-437.929922,9
46856,N=C1OCC2CN2C1=N,4.4066,72.08,-0.2531,-0.0493,0.2038,0.126566,28.019,-434.044604,-434.037342,-434.036398,-434.076681,9
46857,N=C1OCC2CN2C1=O,5.6127,68.19,-0.2612,-0.0485,0.2128,0.114301,27.257,-453.941611,-453.934469,-453.933525,-453.973315,9
46858,N=C1OCC2NC2C1=O,5.7197,68.09,-0.2549,-0.0596,0.1953,0.11418,27.578,-453.934711,-453.927442,-453.926497,-453.966743,9
46859,N=C1OCC2OC2C1=O,4.9162,64.44,-0.2664,-0.0725,0.1939,0.101315,26.809,-473.815291,-473.808097,-473.807153,-473.84734,9
46860,O=C1CCC2CC2C1=O,5.0227,72.76,-0.2291,-0.0622,0.1669,0.136831,29.442,-421.8525,-421.844703,-421.843758,-421.885318,9
46861,O=C1CCC2CN2C1=O,5.6413,69.81,-0.2393,-0.0687,0.1705,0.125263,28.387,-437.902986,-437.895532,-437.894588,-437.935167,9
46862,O=C1CCC2NC2C1=O,5.5729,69.37,-0.2301,-0.0619,0.1682,0.125288,28.684,-437.892705,-437.885011,-437.884067,-437.925456,9
46863,O=C1CCC2OC2C1=O,5.054,65.94,-0.2397,-0.0731,0.1667,0.112493,27.896,-457.77439,-457.766795,-457.765851,-457.807059,9
46864,O=C1CCN2CC2C1=O,3.7793,70.29,-0.2387,-0.078,0.1607,0.124775,28.573,-437.882598,-437.874963,-437.874018,-437.915362,9
46865,O=C1CNC2CC2C1=O,4.4975,69.57,-0.2248,-0.0764,0.1484,0.125511,28.935,-437.889822,-437.882323,-437.881379,-437.922102,9
46866,O=C1COC2CC2C1=O,4.2681,66.79,-0.2403,-0.0879,0.1524,0.112377,27.996,-457.763801,-457.756334,-457.75539,-457.796419,9
46867,O=C1NCC2CC2C1=O,6.2371,70.28,-0.2373,-0.0532,0.1841,0.126452,28.541,-437.926094,-437.918665,-437.917721,-437.958171,9
46868,O=C1NCC2CN2C1=O,6.6233,66.65,-0.2432,-0.0461,0.1971,0.114603,27.72,-453.968174,-453.960852,-453.959908,-454.00006,9
46869,O=C1NCC2NC2C1=O,6.7073,66.86,-0.2374,-0.0564,0.181,0.114762,27.873,-453.963827,-453.956443,-453.955499,-453.995978,9
46870,O=C1NCC2OC2C1=O,5.9795,63.28,-0.247,-0.0694,0.1775,0.1019,27.101,-473.844751,-473.837452,-473.836508,-473.876885,9
46871,O=C1OCC2CC2C1=O,5.9108,66.23,-0.2533,-0.0683,0.185,0.113598,27.507,-457.796634,-457.789383,-457.788439,-457.828583,9
46872,O=C1OCC2CN2C1=O,6.1666,62.74,-0.2608,-0.0619,0.1988,0.102092,26.423,-473.839981,-473.832942,-473.831998,-473.871623,9
46873,O=C1OCC2NC2C1=O,6.6759,62.85,-0.2545,-0.0703,0.1842,0.101893,26.787,-473.833652,-473.826463,-473.825519,-473.865648,9
46874,O=C1OCC2OC2C1=O,5.6546,59.32,-0.2652,-0.084,0.1812,0.089043,26.003,-493.713682,-493.706571,-493.705627,-493.745693,9
46875,N=C1OCC2CC2C=C1,3.6542,81.94,-0.2331,-0.031,0.2021,0.15044,29.398,-401.950402,-401.943018,-401.942074,-401.982276,9
46876,N=C1OCC2CN2C=C1,4.3852,80.18,-0.2181,-0.0214,0.1968,0.138638,28.53,-417.990783,-417.983573,-417.982629,-418.022424,9
46877,N=C1OCC2NC2C=C1,4.733,78.21,-0.2353,-0.0329,0.2023,0.13882,28.602,-417.987269,-417.979991,-417.979047,-418.019193,9
46878,N=C1OCC2OC2C=C1,3.9183,74.13,-0.2464,-0.0451,0.2013,0.126033,27.812,-437.8697,-437.862518,-437.861574,-437.901578,9
46879,O=C1CCC2CC2C=C1,3.9587,83.74,-0.2346,-0.0471,0.1875,0.16188,30.27,-385.910334,-385.902703,-385.901759,-385.942678,9
46880,O=C1CCC2CN2C=C1,3.8311,81.43,-0.2276,-0.0445,0.1831,0.149534,29.643,-401.945434,-401.937777,-401.936833,-401.977811,9
46881,O=C1CCC2NC2C=C1,4.666,79.73,-0.2354,-0.0516,0.1838,0.150424,29.43,-401.952571,-401.945066,-401.944122,-401.984847,9
46882,O=C1CCC2OC2C=C1,3.2474,75.74,-0.2447,-0.064,0.1807,0.137554,28.705,-421.835211,-421.827777,-421.826833,-421.867504,9
46883,O=C1CCN2CC2C=C1,3.1571,80.33,-0.2364,-0.0552,0.1813,0.149473,29.483,-401.944371,-401.936842,-401.935898,-401.976564,9
46884,O=C1CNC2CC2C=C1,3.8817,81.12,-0.2125,-0.0487,0.1638,0.150317,29.929,-401.948791,-401.941279,-401.940335,-401.980935,9
46885,O=C1COC2CC2C=C1,3.9033,76.72,-0.2339,-0.0553,0.1786,0.137496,28.892,-421.823003,-421.815674,-421.81473,-421.854948,9
46886,O=C1NCC2CC2C=C1,4.333,79.16,-0.2371,-0.0291,0.208,0.150973,29.704,-401.977301,-401.969822,-401.968878,-402.009228,9
46887,O=C1NCC2CN2C=C1,5.0379,77.67,-0.2238,-0.019,0.2048,0.139027,28.891,-418.019284,-418.011958,-418.011014,-418.050981,9
46888,O=C1NCC2NC2C=C1,5.4097,75.22,-0.2344,-0.0264,0.208,0.139199,29.084,-418.015582,-418.00817,-418.007225,-418.047526,9
46889,O=C1NCC2OC2C=C1,2.2675,71.0,-0.2489,-0.0405,0.2084,0.12643,28.361,-437.89828,-437.890969,-437.890025,-437.930126,9
46890,O=C1OCC2CC2C=C1,4.9479,75.48,-0.253,-0.0425,0.2105,0.138174,28.5,-421.850672,-421.843442,-421.842498,-421.882389,9
46891,O=C1OCC2CN2C=C1,3.6172,71.88,-0.253,-0.0487,0.2043,0.125782,27.878,-437.882212,-437.874974,-437.87403,-437.914103,9
46892,O=C1OCC2NC2C=C1,6.036,71.63,-0.2529,-0.0412,0.2117,0.126576,27.68,-437.887815,-437.880728,-437.879784,-437.919444,9
46893,O=C1OCC2OC2C=C1,5.4194,67.61,-0.2642,-0.0534,0.2108,0.113791,26.882,-457.769574,-457.762582,-457.761638,-457.801165,9
46894,N=C1CCC2CC2CO1,3.1372,80.29,-0.251,0.0215,0.2726,0.173811,31.168,-403.150156,-403.142307,-403.141363,-403.182571,9
46895,N=C1CCC2NC2CO1,3.2871,76.65,-0.2544,0.0195,0.2739,0.162401,30.371,-419.191339,-419.183608,-419.182664,-419.223719,9
46896,N=C1CCC2OC2CO1,1.5071,72.56,-0.2621,0.012,0.274,0.149473,29.688,-439.072422,-439.064753,-439.063809,-439.104823,9
46897,N=C1CCN2CC2CO1,3.0536,77.47,-0.2402,0.0181,0.2584,0.161915,30.213,-419.18479,-419.17714,-419.176196,-419.216962,9
46898,N=C1CNC2CC2CO1,3.2564,77.4,-0.2335,0.0265,0.26,0.162425,30.573,-419.190072,-419.182361,-419.181417,-419.222351,9
46899,N=C1COC2CC2CO1,2.7332,73.27,-0.2572,0.0182,0.2754,0.149496,29.691,-439.067047,-439.059439,-439.058494,-439.099334,9
46900,N=C1OCC2CC2CO1,4.7401,73.69,-0.2491,0.0336,0.2828,0.14984,29.559,-439.072853,-439.065236,-439.064292,-439.105364,9
46901,N=C1OCC2NC2CO1,4.5111,69.97,-0.2537,0.032,0.2857,0.138384,28.782,-455.112844,-455.105349,-455.104405,-455.145259,9
46902,N=C1OCC2OC2CO1,2.8137,65.92,-0.2628,0.0224,0.2852,0.125392,28.112,-474.992262,-474.984826,-474.983882,-475.024687,9
46903,O=C1CCC2CC2CC1,2.9836,82.13,-0.2333,-0.0078,0.2255,0.185017,32.041,-387.114504,-387.106442,-387.105498,-387.147179,9
46904,O=C1CCC2CC2CN1,3.729,79.15,-0.2339,0.0324,0.2664,0.174204,31.502,-403.17995,-403.172007,-403.171062,-403.21255,9
46905,O=C1CCC2CC2CO1,4.495,75.31,-0.2559,0.0157,0.2716,0.161428,30.372,-423.051146,-423.043371,-423.042427,-423.083824,9
46906,O=C1CCC2CC2NC1,3.1268,79.28,-0.2197,-0.0079,0.2118,0.173263,31.625,-403.152842,-403.144847,-403.143903,-403.185517,9
46907,O=C1CCC2CC2OC1,3.067,75.69,-0.234,-0.0185,0.2155,0.160345,30.745,-423.029422,-423.021558,-423.020614,-423.062093,9
46908,O=C1CCC2CN2CC1,2.4641,79.25,-0.2338,-0.012,0.2219,0.172985,31.178,-403.149618,-403.141716,-403.140772,-403.182114,9
46909,O=C1CCC2NC2CN1,3.5035,75.55,-0.2369,0.0305,0.2674,0.162867,30.679,-419.221706,-419.213893,-419.212949,-419.254247,9
46910,O=C1CCC2NC2CO1,4.2132,71.73,-0.2595,0.013,0.2725,0.150034,29.577,-439.092037,-439.08438,-439.083435,-439.124697,9
46911,O=C1CCC2OC2CC1,2.3822,74.6,-0.2428,-0.0166,0.2262,0.160777,30.522,-423.039267,-423.031402,-423.030458,-423.0719,9
46912,O=C1CCC2OC2CN1,1.8328,71.49,-0.2444,0.0225,0.2669,0.149982,29.974,-439.103298,-439.095555,-439.09461,-439.135837,9
46913,O=C1CCC2OC2CO1,2.6941,67.72,-0.2676,0.0046,0.2722,0.137107,28.897,-458.972652,-458.965056,-458.964112,-459.005306,9
46914,O=C1CCN2CC2CO1,4.2965,72.45,-0.248,0.01,0.258,0.149482,29.445,-439.085678,-439.07808,-439.077136,-439.118102,9
46915,O=C1CNC2CC2CO1,4.6281,72.32,-0.2389,0.018,0.2569,0.150093,29.689,-439.092301,-439.084724,-439.08378,-439.12453,9
46916,O=C1CNC2CC2NC1,3.1395,76.23,-0.2051,-0.0095,0.1956,0.161381,31.237,-419.187003,-419.179076,-419.178131,-419.2196,9
46917,O=C1CNC2CC2OC1,3.1186,72.53,-0.2227,-0.0183,0.2044,0.148485,30.305,-439.064778,-439.056963,-439.056019,-439.097736,9
46918,O=C1COC2CC2CN1,3.5665,72.33,-0.2374,0.0281,0.2655,0.149956,30.055,-439.098022,-439.090367,-439.089423,-439.130198,9
46919,O=C1COC2CC2CO1,3.9,68.49,-0.2564,0.0098,0.2661,0.137295,28.808,-458.969444,-458.962017,-458.961073,-459.001499,9
46920,O=C1COC2CC2OC1,2.128,68.68,-0.2424,-0.0274,0.215,0.13575,29.31,-458.941609,-458.933959,-458.933015,-458.974461,9
46921,O=C1NCC2CC2CN1,4.033,75.58,-0.2323,0.0561,0.2884,0.163184,31.167,-419.23842,-419.230504,-419.22956,-419.270798,9
46922,O=C1NCC2CC2CO1,5.228,71.99,-0.2475,0.0497,0.2972,0.150674,29.752,-439.111088,-439.103439,-439.102495,-439.143413,9
46923,O=C1NCC2NC2CN1,5.4134,71.82,-0.2304,0.0514,0.2818,0.15137,30.506,-435.274342,-435.266312,-435.265368,-435.307319,9
46924,O=C1NCC2NC2CO1,4.8442,68.41,-0.2504,0.0506,0.301,0.139282,28.951,-455.151624,-455.144101,-455.143157,-455.183885,9
46925,O=C1NCC2OC2CN1,2.0817,67.97,-0.2441,0.0491,0.2933,0.13889,29.665,-455.160913,-455.153183,-455.152238,-455.193273,9
46926,O=C1NCC2OC2CO1,3.4301,64.48,-0.2582,0.0409,0.2992,0.126333,28.259,-475.031615,-475.024157,-475.023213,-475.063884,9
46927,O=C1OCC2CC2CO1,5.9195,68.62,-0.2727,0.0377,0.3104,0.13782,28.526,-458.981318,-458.973851,-458.972907,-459.01367,9
46928,O=C1OCC2NC2CO1,5.4725,65.08,-0.2772,0.0369,0.3141,0.126349,27.762,-475.020952,-475.013594,-475.01265,-475.053274,9
46929,O=C1OCC2OC2CO1,3.866,61.2,-0.2863,0.0269,0.3132,0.113341,27.102,-494.899835,-494.892527,-494.891583,-494.932208,9
46930,N=C1COC2CC3C2N13,2.1569,72.31,-0.2484,0.001,0.2494,0.138827,26.988,-417.960656,-417.954012,-417.953068,-417.991559,9
46931,N=C1OCC2CC3C1N23,3.1073,73.09,-0.242,0.0127,0.2548,0.139337,26.935,-417.977998,-417.971314,-417.97037,-418.00904,9
46932,N=C1OCC2CC3C2C13,3.5501,76.77,-0.2463,0.0262,0.2725,0.15111,27.725,-401.938304,-401.93153,-401.930586,-401.969386,9
46933,N=C1OCC2CC3C2N13,4.5408,72.75,-0.2382,0.033,0.2712,0.138885,26.879,-417.975066,-417.968337,-417.967392,-418.006372,9
46934,N=C1OCC2CN3C2C13,3.9996,73.26,-0.2459,0.0077,0.2535,0.139324,26.907,-417.972499,-417.965832,-417.964888,-418.003532,9
46935,N=C1OCC2OC3C2C13,3.5798,69.64,-0.2414,0.0225,0.2638,0.12658,26.334,-437.853016,-437.846407,-437.845462,-437.884137,9
46936,O=C1CCC2CC3C1N23,3.3051,75.19,-0.2395,-0.0225,0.217,0.150505,27.902,-401.937294,-401.930433,-401.929489,-401.968517,9
46937,O=C1CCC2CC3C2C13,3.4592,78.55,-0.2267,-0.008,0.2187,0.162342,28.657,-385.897866,-385.890921,-385.889977,-385.929132,9
46938,O=C1CCC2CC3C2N13,3.9243,74.07,-0.2394,0.0026,0.2419,0.150786,27.561,-401.94598,-401.939232,-401.938287,-401.976971,9
46939,O=C1CCC2CN3C2C13,3.7111,75.14,-0.2409,-0.0257,0.2152,0.150512,27.868,-401.931042,-401.92419,-401.923246,-401.962277,9
46940,O=C1CCC2OC3C2C13,3.1993,71.38,-0.2303,-0.0115,0.2189,0.137985,27.237,-421.817607,-421.810898,-421.809954,-421.848673,9
46941,O=C1CNC2CC3C2C13,3.1074,74.71,-0.2072,-0.0124,0.1948,0.15103,28.141,-401.934445,-401.927602,-401.926658,-401.965612,9
46942,O=C1CNC2CC3C2N13,4.2274,71.08,-0.2311,-0.0067,0.2243,0.13909,27.19,-417.980999,-417.974298,-417.973354,-418.011967,9
46943,O=C1CNC2CN3C2C13,3.1719,71.26,-0.2204,-0.0308,0.1896,0.139102,27.4,-417.967296,-417.960525,-417.959581,-417.998466,9
46944,O=C1COC2CC3C2C13,3.0814,71.27,-0.2301,-0.0205,0.2096,0.138018,27.31,-421.813968,-421.807215,-421.80627,-421.845126,9
46945,O=C1COC2CC3C2N13,3.2489,67.53,-0.248,-0.0166,0.2314,0.126245,26.316,-437.859554,-437.852923,-437.851979,-437.890595,9
46946,O=C1COC2CN3C2C13,2.467,67.81,-0.2454,-0.0396,0.2058,0.126176,26.502,-437.846049,-437.839394,-437.838449,-437.877175,9
46947,O=C1NCC2CC3C1N23,3.7889,71.39,-0.2416,0.0178,0.2594,0.139814,27.209,-418.006355,-417.999598,-417.998654,-418.037427,9
46948,O=C1NCC2CC3C2C13,4.0716,75.03,-0.2292,0.0302,0.2594,0.151613,27.962,-401.966822,-401.959981,-401.959037,-401.997947,9
46949,O=C1NCC2CC3C2N13,4.9352,71.32,-0.24,0.036,0.276,0.139762,26.935,-418.007736,-418.001076,-418.000132,-418.03872,9
46950,O=C1NCC2CN3C2C13,4.7255,71.46,-0.2412,0.011,0.2522,0.139813,27.166,-418.000309,-417.993567,-417.992623,-418.031402,9
46951,O=C1NCC2OC3C2C13,4.0245,67.89,-0.2333,0.0262,0.2594,0.127155,26.568,-437.882951,-437.876307,-437.875363,-437.914014,9
46952,O=C1OCC2CC3C1N23,3.9411,67.62,-0.2559,-0.0018,0.2541,0.127093,26.032,-437.878927,-437.872373,-437.871429,-437.909881,9
46953,O=C1OCC2CC3C2C13,4.8152,71.25,-0.2486,0.0114,0.26,0.138861,26.84,-421.839628,-421.832972,-421.832027,-421.870652,9
46954,O=C1OCC2CC3C2N13,5.5115,67.61,-0.2627,0.0195,0.2823,0.126809,25.892,-437.879087,-437.872539,-437.871595,-437.910163,9
46955,O=C1OCC2CN3C2C13,4.7541,67.76,-0.2553,-0.0087,0.2466,0.127063,26.03,-437.872351,-437.865805,-437.864861,-437.903321,9
46956,O=C1OCC2OC3C2C13,4.8801,64.25,-0.2517,0.0066,0.2584,0.114365,25.425,-457.75423,-457.747769,-457.746825,-457.785214,9
46957,N=C1OCC2CC=CC12,3.2136,77.45,-0.2506,0.0084,0.259,0.151189,28.035,-401.984583,-401.977473,-401.976529,-402.016344,9
46958,N=C1OCC2CN=CN12,3.3513,70.62,-0.2392,0.0041,0.2434,0.128273,26.214,-434.094287,-434.087399,-434.086455,-434.126002,9
46959,N=C1OCC2NC=NC12,5.3669,70.07,-0.2384,0.0092,0.2475,0.128105,26.733,-434.089627,-434.082631,-434.081687,-434.121579,9
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46964,O=C1CCC2OC=NC12,3.5887,67.92,-0.2376,-0.0311,0.2065,0.126649,26.594,-437.93038,-437.923425,-437.922481,-437.962247,9
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46966,O=C1COC2OC=NC12,2.0551,61.07,-0.2515,-0.0444,0.2071,0.102616,24.976,-473.852657,-473.845956,-473.845012,-473.884372,9
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46968,O=C1NCC2CC=CN12,4.0178,74.16,-0.2066,0.0201,0.2268,0.139916,27.666,-418.064721,-418.057594,-418.05665,-418.09651,9
46969,O=C1NCC2CN=CN12,4.1324,69.43,-0.2402,0.0057,0.2459,0.128779,26.375,-434.124512,-434.117578,-434.116634,-434.1562,9
46970,O=C1NCC2NC=NC12,6.3317,69.03,-0.2233,0.017,0.2403,0.128489,27.063,-434.117857,-434.110816,-434.109871,-434.14968,9
46971,O=C1NCC2OC=NC12,4.7099,64.84,-0.2403,0.0045,0.2448,0.116189,25.721,-453.999125,-453.992298,-453.991354,-454.030939,9
46972,O=C1OCC2CC=CC12,4.5101,72.18,-0.2506,-0.0021,0.2485,0.139041,27.072,-421.886705,-421.879732,-421.878787,-421.918427,9
46973,O=C1OCC2CC=CN12,4.8364,70.06,-0.222,0.008,0.2299,0.12738,26.436,-437.94057,-437.933624,-437.93268,-437.972358,9
46974,O=C1OCC2CN=CN12,3.998,65.43,-0.2575,-0.0073,0.2501,0.116202,25.155,-453.998983,-453.992236,-453.991292,-454.030653,9
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46976,O=C1OCC2OC=NC12,4.7311,60.85,-0.2628,-0.0119,0.2509,0.103628,24.442,-473.873166,-473.866578,-473.865634,-473.904855,9
46977,N=C1NCC2COC1O2,4.5681,69.0,-0.2347,0.0251,0.2598,0.139919,27.47,-455.15358,-455.146644,-455.1457,-455.18489,9
46978,N=C1OCC2CC1CO2,2.5279,72.38,-0.2572,0.027,0.2842,0.151208,27.914,-439.107019,-439.0999,-439.098956,-439.138805,9
46979,N=C1OCC2CCC1C2,3.3026,79.12,-0.252,0.0311,0.2832,0.175442,29.367,-403.185766,-403.178465,-403.177521,-403.21755,9
46980,N=C1OCC2CCC1N2,3.6246,75.54,-0.2418,0.0298,0.2717,0.164147,28.706,-419.22535,-419.218173,-419.217229,-419.257058,9
46981,N=C1OCC2CCC1O2,3.1853,71.93,-0.2546,0.0205,0.2751,0.151198,28.027,-439.107854,-439.100727,-439.099783,-439.139621,9
46982,N=C1OCC2COC1C2,4.142,72.46,-0.2526,0.0198,0.2724,0.151248,27.873,-439.103472,-439.096414,-439.09547,-439.135028,9
46983,N=C1OCC2COC1O2,3.9183,65.22,-0.2623,0.0112,0.2735,0.127171,26.378,-475.028759,-475.021947,-475.021003,-475.060126,9
46984,N=C1OCC2OCC1O2,1.7925,65.18,-0.2666,0.0135,0.28,0.127092,26.421,-475.031394,-475.024518,-475.023573,-475.062968,9
46985,O=C1CCC2CC1CO2,2.0086,73.92,-0.2382,-0.0132,0.2249,0.162448,28.835,-423.067725,-423.060526,-423.059582,-423.099323,9
46986,O=C1CCC2CCC1C2,3.1332,80.64,-0.2297,-0.0056,0.2242,0.186805,30.219,-387.145322,-387.137959,-387.137015,-387.176965,9
46987,O=C1CCC2CCC1O2,3.4065,73.6,-0.2268,-0.016,0.2107,0.162416,28.984,-423.068058,-423.060793,-423.059849,-423.099811,9
46988,O=C1CCC2COC1C2,3.6306,73.8,-0.2266,-0.0145,0.2121,0.16245,28.84,-423.065108,-423.057939,-423.056994,-423.096629,9
46989,O=C1CCC2COC1O2,3.8623,66.85,-0.2312,-0.023,0.2082,0.138418,27.361,-458.991311,-458.984324,-458.98338,-459.022788,9
46990,O=C1CCC2OCC1O2,1.7792,66.91,-0.2393,-0.0259,0.2134,0.138141,27.469,-458.993066,-458.985995,-458.985051,-459.02475,9
46991,O=C1CNC2CCC1C2,3.463,77.34,-0.2203,-0.0095,0.2108,0.174991,29.869,-403.18124,-403.17387,-403.172926,-403.212965,9
46992,O=C1CNC2COC1C2,3.6883,70.59,-0.2223,-0.0194,0.2029,0.150713,28.46,-439.099637,-439.092466,-439.091522,-439.131246,9
46993,O=C1COC2CC1CO2,2.0165,66.83,-0.2416,-0.0257,0.2159,0.138305,27.373,-458.99002,-458.983026,-458.982082,-459.021559,9
46994,O=C1COC2CCC1C2,2.9138,73.78,-0.2305,-0.0166,0.2139,0.162126,29.089,-423.060863,-423.053585,-423.052641,-423.092573,9
46995,O=C1COC2CCC1O2,2.12,66.74,-0.2375,-0.0276,0.2099,0.137924,27.625,-458.989255,-458.982047,-458.981103,-459.021515,9
46996,O=C1COC2COC1C2,2.9184,67.15,-0.2307,-0.0268,0.2039,0.137935,27.621,-458.978141,-458.971098,-458.970154,-459.009655,9
46997,O=C1NCC2CC1CO2,3.0627,71.02,-0.2413,0.0312,0.2725,0.151894,28.029,-439.136943,-439.129871,-439.128927,-439.168481,9
46998,O=C1NCC2CCC1C2,3.8639,77.73,-0.2329,0.0377,0.2706,0.176048,29.502,-403.214988,-403.207658,-403.206714,-403.246782,9
46999,O=C1NCC2CCC1O2,3.8123,70.5,-0.2318,0.027,0.2587,0.151835,28.169,-439.137076,-439.129957,-439.129013,-439.168707,9
47000,O=C1NCC2COC1C2,4.8266,70.94,-0.2282,0.0241,0.2522,0.151811,28.066,-439.131708,-439.1246,-439.123656,-439.163299,9
47001,O=C1NCC2COC1O2,4.7518,63.65,-0.2368,0.0147,0.2515,0.127763,26.558,-475.057036,-475.050197,-475.049252,-475.088378,9
47002,O=C1NCC2OCC1O2,2.5951,63.78,-0.2438,0.0188,0.2626,0.127685,26.612,-475.061126,-475.05426,-475.053316,-475.09255,9
47003,O=C1OCC2CC1CO2,3.7261,67.24,-0.2642,0.0112,0.2754,0.139012,27.003,-459.007858,-459.000902,-458.999958,-459.03944,9
47004,O=C1OCC2CCC1C2,4.5519,73.92,-0.2548,0.0188,0.2736,0.163172,28.498,-423.086959,-423.079739,-423.078795,-423.118817,9
47005,O=C1OCC2CCC1N2,4.9453,70.39,-0.2431,0.0166,0.2596,0.151878,27.824,-439.126277,-439.119213,-439.118268,-439.157965,9
47006,O=C1OCC2CCC1O2,4.1297,66.73,-0.2483,0.0072,0.2555,0.13902,27.111,-459.008265,-459.001291,-459.000347,-459.039879,9
47007,O=C1OCC2CNC1C2,4.089,70.76,-0.2262,0.0112,0.2374,0.151804,27.923,-439.12497,-439.11787,-439.116926,-439.156623,9
47008,O=C1OCC2COC1C2,5.1363,67.22,-0.2469,0.0049,0.2519,0.138941,27.049,-459.003023,-458.996038,-458.995094,-459.034642,9
47009,O=C1OCC2COC1O2,4.6898,60.0,-0.2547,-0.0044,0.2503,0.114939,25.507,-494.927674,-494.92097,-494.920026,-494.959015,9
47010,O=C1OCC2OCC1O2,2.8848,60.07,-0.2626,-0.0022,0.2604,0.11487,25.514,-494.931167,-494.924445,-494.923501,-494.962593,9
47011,N=C1OCC2CCC2=C1,3.9855,83.14,-0.2398,-0.0264,0.2135,0.150228,29.049,-401.955443,-401.948124,-401.94718,-401.987178,9
47012,N=C1OCC2CNC2=C1,5.0349,80.3,-0.2115,-0.0066,0.2049,0.139292,28.361,-418.00365,-417.996515,-417.995571,-418.035142,9
47013,N=C1OCC2OCC2=C1,1.8905,75.07,-0.254,-0.0407,0.2133,0.126252,27.418,-437.867352,-437.860286,-437.859341,-437.898909,9
47014,O=C1CCC2CCC2=C1,4.1205,84.46,-0.2301,-0.0411,0.189,0.161304,29.989,-385.920515,-385.912971,-385.912027,-385.952549,9
47015,O=C1CCC2CNC2=C1,5.3018,82.18,-0.2168,-0.018,0.1988,0.150582,29.245,-401.972832,-401.965485,-401.964541,-402.004582,9
47016,O=C1CCC2OCC2=C1,2.1402,76.48,-0.2423,-0.0546,0.1876,0.137361,28.346,-421.834263,-421.826981,-421.826037,-421.866098,9
47017,C1CN2C1=CC(=O)CC2,5.2683,82.48,-0.2122,-0.0228,0.1894,0.150087,29.109,-401.974116,-401.966634,-401.96569,-402.00608,9
47018,O=C1CNC2CCC2=C1,4.2361,81.37,-0.2248,-0.0436,0.1812,0.149882,29.326,-401.95548,-401.948058,-401.947113,-401.987379,9
47019,O=C1CNC2CNC2=C1,5.2055,78.85,-0.217,-0.0214,0.1956,0.139121,28.574,-418.006452,-417.99921,-417.998266,-418.038122,9
47020,O=C1COC2CCC2=C1,3.7747,77.43,-0.2301,-0.052,0.1781,0.137092,28.546,-421.833317,-421.825997,-421.825053,-421.865162,9
47021,O=C1COC2CNC2=C1,4.8077,75.02,-0.2216,-0.0298,0.1919,0.126282,27.841,-437.883464,-437.876312,-437.875367,-437.915082,9
47022,O=C1NCC2CCC2=C1,4.5493,80.14,-0.2346,-0.027,0.2075,0.150593,29.334,-401.982298,-401.974888,-401.973944,-402.014104,9
47023,O=C1NCC2CNC2=C1,5.5342,77.48,-0.2179,-0.0068,0.2111,0.139739,28.596,-418.0321,-418.024898,-418.023954,-418.06361,9
47024,O=C1NCC2OCC2=C1,2.4817,72.2,-0.2467,-0.0405,0.2062,0.126623,27.738,-437.89511,-437.887945,-437.887001,-437.926743,9
47025,O=C1OCC2CCC2=C1,5.4431,76.48,-0.2554,-0.0401,0.2152,0.137937,28.176,-421.855368,-421.848166,-421.847221,-421.887061,9
47026,O=C1OCC2CNC2=C1,6.5115,73.94,-0.2286,-0.019,0.2097,0.127008,27.491,-437.905822,-437.898795,-437.897851,-437.937282,9
47027,O=C1OCC2OCC2=C1,3.6243,68.64,-0.2656,-0.055,0.2106,0.113932,26.558,-457.766279,-457.759324,-457.75838,-457.797801,9
47028,N=C1CC2CCC2CO1,3.4133,79.82,-0.2486,0.0341,0.2827,0.174299,30.24,-403.159963,-403.152327,-403.151383,-403.192432,9
47029,N=C1CC2COC2CO1,1.6361,72.48,-0.2522,0.0248,0.277,0.150413,28.553,-439.080719,-439.07332,-439.072376,-439.113064,9
47030,N=C1CC2OCC2CO1,3.2702,72.71,-0.2527,0.0241,0.2767,0.150461,28.514,-439.081779,-439.074433,-439.073489,-439.113927,9
47031,N=C1CCC2CCC2O1,3.4177,80.24,-0.246,0.0335,0.2796,0.173881,30.461,-403.163936,-403.156216,-403.155272,-403.196576,9
47032,N=C1CCC2OCC2O1,2.4029,72.59,-0.2562,0.0259,0.282,0.150067,28.677,-439.086977,-439.079603,-439.078659,-439.119127,9
47033,N=C1CN2CCC2CO1,3.7845,77.18,-0.2198,0.026,0.2458,0.162266,29.435,-419.19425,-419.186731,-419.185787,-419.226376,9
47034,N=C1CNC2CCC2O1,3.5069,77.37,-0.232,0.0314,0.2634,0.162536,29.784,-419.201643,-419.194116,-419.193172,-419.233852,9
47035,N=C1COC2CCC2O1,3.1248,73.74,-0.2524,0.0226,0.275,0.149663,28.982,-439.080753,-439.073314,-439.07237,-439.112997,9
47036,N=C1OCC2CCC2O1,4.365,72.41,-0.2469,0.0466,0.2935,0.150069,28.676,-439.091526,-439.084164,-439.083219,-439.123846,9
47037,N=C1OCC2OCC2O1,3.1744,65.56,-0.2552,0.039,0.2942,0.126171,26.951,-475.011255,-475.004183,-475.003239,-475.043216,9
47038,O=C1CC2CCC2CN1,3.8311,77.92,-0.2348,0.0357,0.2705,0.174234,30.697,-403.190184,-403.182359,-403.181415,-403.222954,9
47039,O=C1CC2CCC2CO1,4.437,73.95,-0.2574,0.0166,0.274,0.161779,29.378,-423.063978,-423.056464,-423.05552,-423.09637,9
47040,O=C1CC2COC2CN1,2.0861,71.18,-0.2424,0.0282,0.2706,0.150619,29.011,-439.109362,-439.101805,-439.100861,-439.14188,9
47041,O=C1CC2COC2CO1,3.1268,67.24,-0.2617,0.0076,0.2692,0.138145,27.673,-458.981358,-458.974091,-458.973146,-459.013623,9
47042,O=C1CC2OCC2CN1,4.0475,71.42,-0.2392,0.0282,0.2674,0.150496,29.082,-439.109664,-439.102079,-439.101135,-439.14222,9
47043,O=C1CC2OCC2CO1,5.1015,67.32,-0.2569,0.013,0.2699,0.137892,27.676,-458.986697,-458.979491,-458.978547,-459.018607,9
47044,O=C1CCC2CCC2C1,3.0228,81.55,-0.2318,-0.0079,0.2238,0.184631,31.552,-387.11894,-387.110928,-387.109984,-387.152048,9
47045,O=C1CCC2CCC2N1,3.9115,79.18,-0.2338,0.0377,0.2715,0.174523,30.623,-403.192561,-403.184869,-403.183925,-403.22488,9
47046,O=C1CCC2CCC2O1,4.5001,75.09,-0.256,0.0189,0.2749,0.161622,29.587,-423.065755,-423.05819,-423.057246,-423.098113,9
47047,O=C1CCC2COC2C1,3.0585,74.42,-0.2375,-0.0176,0.2198,0.160888,29.778,-423.041568,-423.033818,-423.032874,-423.074647,9
47048,O=C1CCC2OCC2C1,2.6736,73.81,-0.2384,-0.0144,0.224,0.160792,29.794,-423.045116,-423.037405,-423.036461,-423.077865,9
47049,O=C1CCC2OCC2N1,2.4772,71.7,-0.2432,0.028,0.2711,0.150489,28.984,-439.112027,-439.104479,-439.103535,-439.144573,9
47050,O=C1CCC2OCC2O1,3.1715,67.51,-0.2641,0.0094,0.2734,0.137759,27.81,-458.988316,-458.981054,-458.98011,-459.020435,9
47051,O=C1CN2CCC2CO1,3.6612,70.92,-0.2199,0.0096,0.2295,0.150048,28.555,-439.097537,-439.09017,-439.089225,-439.129626,9
47052,O=C1CNC2CCC2C1,3.0404,78.78,-0.2234,-0.01,0.2134,0.173435,30.742,-403.158508,-403.150689,-403.149745,-403.191306,9
47053,O=C1CNC2CCC2N1,3.9805,76.37,-0.2227,0.0363,0.259,0.162961,30.06,-419.230299,-419.222733,-419.221789,-419.262419,9
47054,O=C1CNC2CCC2O1,4.7219,72.26,-0.2375,0.017,0.2545,0.150235,28.911,-439.103343,-439.095953,-439.095009,-439.135393,9
47055,O=C1CNC2COC2C1,3.3513,71.6,-0.2329,-0.0191,0.2139,0.149463,29.12,-439.079858,-439.072286,-439.071342,-439.112417,9
47056,O=C1COC2CCC2C1,2.6056,74.92,-0.2299,-0.017,0.2129,0.16052,30.03,-423.03877,-423.031027,-423.030083,-423.071585,9
47057,O=C1COC2CCC2N1,3.7609,72.66,-0.2332,0.0284,0.2616,0.150072,29.286,-439.109546,-439.102054,-439.10111,-439.141702,9
47058,O=C1COC2CCC2O1,3.9064,68.6,-0.2507,0.0082,0.259,0.137368,28.116,-458.981965,-458.974659,-458.973715,-459.01404,9
47059,O=C1COC2COC2C1,2.0705,67.82,-0.2401,-0.0273,0.2128,0.136722,28.27,-458.958903,-458.951481,-458.950537,-458.991268,9
47060,O=C1NC2CCC2CO1,5.0143,71.41,-0.2477,0.0541,0.3018,0.15094,28.675,-439.126291,-439.118907,-439.117963,-439.158622,9
47061,O=C1NC2COC2CO1,4.5467,64.38,-0.2601,0.0399,0.3,0.126973,26.966,-475.046743,-475.039624,-475.03868,-475.07881,9
47062,O=C1NCC2CCC2N1,4.0442,75.47,-0.2329,0.0671,0.3001,0.163503,30.119,-419.251017,-419.243404,-419.24246,-419.283198,9
47063,O=C1NCC2CCC2O1,4.7935,71.04,-0.2531,0.0463,0.2994,0.150957,28.654,-439.125919,-439.11855,-439.117606,-439.158137,9
47064,O=C1NCC2OCC2N1,2.2313,67.97,-0.2432,0.0552,0.2984,0.139755,28.255,-455.170034,-455.162673,-455.161729,-455.202225,9
47065,O=C1NCC2OCC2O1,3.5978,64.24,-0.2602,0.0411,0.3013,0.126964,27.032,-475.047082,-475.039969,-475.039025,-475.079014,9
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47067,O=C1OCC2OCC2O1,4.3797,60.65,-0.2751,0.025,0.3001,0.114051,25.928,-494.917808,-494.910853,-494.909909,-494.949759,9
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47410,C1CNC(=O)C12COC2,4.6607,71.6,-0.246,0.0214,0.2675,0.149844,29.545,-439.108265,-439.100335,-439.099391,-439.141235,9
47411,C1CC2(C1)CCOC2=O,4.1769,74.57,-0.2602,0.0109,0.271,0.161169,30.081,-423.067403,-423.059527,-423.058583,-423.100103,9
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47422,N=C1OCOC1C1CC1,1.7071,72.97,-0.2645,0.0193,0.2838,0.148653,30.129,-439.081216,-439.073031,-439.072086,-439.114876,9
47423,N=C1OCOC1C1CN1,3.1823,69.24,-0.2471,0.0138,0.261,0.13779,28.893,-455.122102,-455.114242,-455.113298,-455.155195,9
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47429,C1CC(=O)N(C1)C2CC2,3.5826,80.11,-0.2214,0.0315,0.2529,0.172982,31.626,-403.180746,-403.172369,-403.171425,-403.214474,9
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47437,O=C1COCC1C1CN1,1.2264,71.87,-0.241,-0.0326,0.2084,0.148265,30.243,-439.069023,-439.060812,-439.059868,-439.102685,9
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47471,C#CCN1CCNC1=O,3.7958,74.4,-0.2413,0.0372,0.2785,0.137232,31.335,-418.018875,-418.010342,-418.009398,-418.052612,9
47472,C1CN(C(=O)N1)CC#N,5.1002,69.57,-0.2585,0.0173,0.2757,0.126858,29.354,-434.125728,-434.117533,-434.116588,-434.159288,9
47473,O=C1OCCC1CC#C,4.3721,73.38,-0.2568,0.0089,0.2656,0.135711,31.236,-421.837457,-421.828895,-421.827951,-421.87137,9
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47475,C#CCN1CCOC1=O,4.6025,70.29,-0.2565,0.0274,0.2839,0.124688,30.102,-437.895844,-437.887426,-437.886482,-437.929755,9
47476,C1COC(=O)N1CC#N,4.8361,65.53,-0.2753,0.0066,0.2818,0.114335,28.088,-454.001399,-453.993337,-453.992393,-454.035108,9
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47481,N=C1CC2(CN2)CCO1,2.3263,76.98,-0.2487,0.0204,0.2691,0.161843,30.776,-419.201389,-419.193514,-419.19257,-419.233938,9
47482,N=C1CC2(CO2)CCO1,2.5499,73.04,-0.2576,0.0252,0.2828,0.148852,30.131,-439.083394,-439.075607,-439.074663,-439.116158,9
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47487,C1CC12CCNC(=O)C2,3.8117,79.33,-0.2328,0.0352,0.268,0.173528,31.901,-403.189118,-403.181033,-403.180089,-403.221774,9
47488,C1CC12CCOC(=O)C2,4.4593,75.46,-0.2531,0.0156,0.2688,0.160618,30.917,-423.060511,-423.052555,-423.051611,-423.093205,9
47489,C1CC12CC(=O)OCO2,3.73,68.28,-0.2632,0.0073,0.2705,0.136485,29.415,-458.984479,-458.976808,-458.975864,-459.016958,9
47490,O=C1CC2(CN2)CCN1,2.7975,75.85,-0.237,0.0303,0.2672,0.162432,30.937,-419.231278,-419.223372,-419.222428,-419.263813,9
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47492,O=C1CC2(CO2)CCN1,3.9729,72.35,-0.2402,0.0295,0.2698,0.149402,30.352,-439.1142,-439.106323,-439.105379,-439.146831,9
47493,O=C1CC2(CO2)CCO1,3.251,67.95,-0.2648,0.0088,0.2736,0.136566,29.256,-458.98441,-458.976752,-458.975808,-459.017108,9
47494,C1CC(=O)CC2(C1)CC2,2.9296,82.36,-0.2306,-0.0089,0.2217,0.184029,32.644,-387.121526,-387.11332,-387.112376,-387.154315,9
47495,C1CC(=O)NC2(C1)CC2,3.8221,80.32,-0.2281,0.0342,0.2622,0.173098,32.189,-403.189404,-403.18129,-403.180346,-403.22215,9
47496,C1CC(=O)OC2(C1)CC2,4.2571,76.08,-0.2542,0.0143,0.2684,0.160246,31.087,-423.063104,-423.055152,-423.054208,-423.095829,9
47497,O=C1CCCC2(CN2)C1,4.2513,78.99,-0.2305,-0.0104,0.2201,0.172733,31.762,-403.162533,-403.154473,-403.153529,-403.195232,9
47498,O=C1CCCC2(CO2)C1,3.861,75.43,-0.2386,-0.0145,0.2241,0.1599,31.076,-423.046536,-423.038557,-423.037612,-423.079226,9
47499,C1COC2(CC2)CC1=O,1.7838,75.68,-0.2381,-0.0157,0.2224,0.159726,31.295,-423.040002,-423.032051,-423.031107,-423.072545,9
47500,C1CC12CC(=O)CNC2,2.477,79.05,-0.2118,-0.0147,0.1971,0.172781,32.046,-403.156439,-403.1483,-403.147356,-403.189219,9
47501,C1CC12CNCC(=O)N2,3.9222,77.27,-0.2276,0.034,0.2616,0.161666,31.527,-419.223691,-419.215692,-419.214747,-419.256279,9
47502,C1CC12CNCC(=O)O2,3.7646,72.55,-0.2286,0.0115,0.2401,0.149078,30.44,-439.098454,-439.090602,-439.089658,-439.131065,9
47503,O=C1CNCC2(CN2)C1,4.5755,75.91,-0.2277,-0.0136,0.2141,0.161248,31.107,-419.195978,-419.188003,-419.187059,-419.228648,9
47504,O=C1CNCC2(CO2)C1,2.6688,71.69,-0.2364,-0.0194,0.2169,0.148206,30.535,-439.077946,-439.070016,-439.069072,-439.110928,9
47505,C1CC12CC(=O)COC2,2.8107,75.67,-0.2306,-0.0207,0.2099,0.159767,31.222,-423.033048,-423.025003,-423.024059,-423.065811,9
47506,C1CC12COCC(=O)N2,3.6769,73.6,-0.2373,0.0275,0.2648,0.148887,30.759,-439.102403,-439.094472,-439.093528,-439.135012,9
47507,C1CC12COCC(=O)O2,3.5226,69.45,-0.2538,0.0067,0.2605,0.136137,29.561,-458.975673,-458.967937,-458.966993,-459.008213,9
47508,O=C1COCC2(CN2)C1,2.8248,72.18,-0.2377,-0.0247,0.213,0.148519,30.315,-439.073478,-439.065594,-439.06465,-439.106151,9
47509,O=C1COCC2(CO2)C1,1.7036,67.97,-0.2458,-0.0278,0.218,0.135484,29.694,-458.955541,-458.947709,-458.946765,-458.98854,9
47510,C1CC12CCOC(=O)N2,5.255,73.1,-0.2376,0.0597,0.2973,0.149341,30.585,-439.122634,-439.114727,-439.113783,-439.15537,9
47511,C1CC12CCNC(=O)N2,4.1258,76.52,-0.2248,0.0681,0.2929,0.161848,31.984,-419.248915,-419.240721,-419.239777,-419.281789,9
47512,C1CC12CCNC(=O)O2,5.0452,72.67,-0.2497,0.0604,0.3102,0.149429,30.474,-439.124871,-439.116993,-439.116049,-439.157484,9
47513,C1CC12CCOC(=O)O2,5.6379,69.3,-0.2706,0.0448,0.3155,0.136633,29.25,-458.995704,-458.98804,-458.987096,-459.028297,9
47514,N=C1OCCC2CC1C2,3.2057,80.01,-0.2513,0.0217,0.273,0.174699,30.011,-403.152839,-403.145466,-403.144522,-403.184484,9
47515,N=C1OCCC2CC1O2,3.2084,72.71,-0.2575,0.0072,0.2648,0.150609,28.569,-439.078707,-439.071535,-439.070591,-439.110247,9
47516,N=C1OCCN2CC1C2,2.1495,76.52,-0.2166,0.0148,0.2314,0.162918,29.152,-419.180362,-419.173147,-419.172203,-419.211865,9
47517,N=C1OCOC2CC1C2,2.186,72.77,-0.2604,0.0143,0.2747,0.150691,28.493,-439.077146,-439.070077,-439.069132,-439.10855,9
47518,O=C1CCCC2CC1C2,3.14,81.36,-0.2303,-0.0074,0.2229,0.185673,31.057,-387.114826,-387.107188,-387.106244,-387.146794,9
47519,O=C1CCCC2CC1O2,3.0399,74.09,-0.2314,-0.0184,0.213,0.16166,29.531,-423.042669,-423.035298,-423.034354,-423.07436,9
47520,O=C1CCOC2CC1C2,1.9487,74.65,-0.2362,-0.0143,0.2219,0.16143,29.708,-423.0321,-423.024728,-423.023784,-423.063808,9
47521,O=C1CNCC2CC1O2,2.9404,70.94,-0.22,-0.0249,0.1951,0.150235,29.077,-439.078164,-439.070844,-439.069899,-439.109877,9
47522,O=C1COCC2CC1C2,3.2306,74.79,-0.2309,-0.0168,0.2142,0.161599,29.486,-423.030367,-423.022991,-423.022047,-423.062143,9
47523,O=C1COCC2CC1O2,2.8211,67.56,-0.2376,-0.0316,0.206,0.137447,28.046,-458.955484,-458.948314,-458.94737,-458.987129,9
47524,O=C1NCCC2CC1C2,3.8072,78.47,-0.2308,0.026,0.2568,0.175401,30.132,-403.180169,-403.172752,-403.171808,-403.211855,9
47525,O=C1NCCC2CC1O2,4.4273,71.33,-0.2324,0.0097,0.2421,0.151235,28.691,-439.104016,-439.096811,-439.095867,-439.135564,9
47526,O=C1NCCN2CC1C2,2.8542,75.11,-0.2118,0.019,0.2308,0.163594,29.271,-419.208069,-419.200799,-419.199855,-419.239624,9
47527,O=C1OCCC2CC1C2,4.4866,74.74,-0.2535,0.0088,0.2623,0.162452,29.152,-423.052192,-423.044904,-423.04396,-423.083897,9
47528,O=C1OCCC2CC1N2,4.7521,71.17,-0.237,0.0078,0.2448,0.150909,28.604,-439.091816,-439.084621,-439.083677,-439.123428,9
47529,O=C1OCCC2CC1O2,4.2335,67.4,-0.2522,-0.0032,0.249,0.138284,27.734,-458.977404,-458.970326,-458.969381,-459.008958,9
47530,O=C1OCCN2CC1C2,3.1723,71.36,-0.2227,0.001,0.2237,0.150648,28.299,-439.079214,-439.072075,-439.071131,-439.11079,9
47531,O=C1OCOC2CC1C2,3.824,67.6,-0.2606,0.0002,0.2608,0.138385,27.655,-458.976138,-458.969138,-458.968194,-459.007622,9
47532,N=C1CC2CC2CCO1,3.0646,80.27,-0.2514,0.021,0.2724,0.173643,31.238,-403.149601,-403.141699,-403.140755,-403.182088,9
47533,N=C1CC2CC2OCO1,2.3071,73.12,-0.2588,0.0146,0.2734,0.149732,29.536,-439.074623,-439.067056,-439.066112,-439.106814,9
47534,N=C1CC2CN2CCO1,2.5458,77.37,-0.2372,0.0165,0.2537,0.161904,30.237,-419.184867,-419.177183,-419.176239,-419.217076,9
47535,N=C1CC2NC2CCO1,3.2374,76.73,-0.251,0.0181,0.2691,0.162307,30.393,-419.191748,-419.183994,-419.18305,-419.224152,9
47536,N=C1CC2OC2CCO1,2.7427,72.66,-0.2625,0.0096,0.2721,0.149417,29.702,-439.073715,-439.066034,-439.065089,-439.106121,9
47537,N=C1CCCC2CC2O1,2.4182,79.84,-0.2534,0.0133,0.2666,0.173227,31.293,-403.149424,-403.141546,-403.140602,-403.181818,9
47538,N=C1CCOC2CC2O1,1.8023,73.43,-0.2546,0.0083,0.2629,0.149006,29.774,-439.06478,-439.057169,-439.056225,-439.096979,9
47539,N=C1CN2CC2CCO1,3.7862,77.55,-0.2345,0.0139,0.2484,0.161801,30.282,-419.181081,-419.173361,-419.172417,-419.213352,9
47540,N=C1COCC2CC2O1,2.074,72.96,-0.2487,-0.0009,0.2477,0.149236,29.665,-439.058891,-439.051265,-439.05032,-439.0912,9
47541,N=C1OCCC2CC2O1,4.0148,73.33,-0.253,0.0289,0.282,0.149264,29.671,-439.073487,-439.065839,-439.064895,-439.105904,9
47542,N=C1OCOC2CC2O1,3.432,66.42,-0.2629,0.0205,0.2834,0.125265,27.981,-474.993997,-474.986681,-474.985737,-475.026124,9
47543,O=C1CC2CC2CCN1,3.8745,79.14,-0.2333,0.0333,0.2666,0.174387,31.302,-403.179073,-403.171116,-403.170171,-403.211704,9
47544,O=C1CC2CC2CCO1,4.4438,75.41,-0.2545,0.013,0.2674,0.161253,30.453,-423.049036,-423.041152,-423.040208,-423.081815,9
47545,O=C1CC2CC2OCO1,3.8138,68.31,-0.262,0.0064,0.2684,0.137257,28.784,-458.973879,-458.966312,-458.965368,-459.006394,9
47546,O=C1CC2CN2CCO1,3.9604,72.47,-0.2449,0.0072,0.2521,0.149422,29.493,-439.084368,-439.076698,-439.075754,-439.116823,9
47547,O=C1CC2NC2CCN1,4.0115,75.64,-0.2364,0.0311,0.2675,0.162983,30.5,-419.221224,-419.213396,-419.212452,-419.253798,9
47548,O=C1CC2NC2CCO1,4.4104,71.96,-0.2577,0.0099,0.2676,0.149845,29.649,-439.090991,-439.083249,-439.082305,-439.123666,9
47549,O=C1CC2OC2CCN1,3.5722,71.57,-0.2425,0.0223,0.2649,0.150089,29.818,-439.103258,-439.095498,-439.094554,-439.135846,9
47550,O=C1CC2OC2CCO1,3.3371,67.93,-0.2624,0.0009,0.2633,0.13694,28.966,-458.97256,-458.964889,-458.963945,-459.005237,9
47551,O=C1CCCC2CC2C1,2.8611,82.15,-0.2314,-0.0084,0.2231,0.185063,32.013,-387.114725,-387.106705,-387.105761,-387.147209,9
47552,O=C1CCCC2CC2N1,3.6394,79.75,-0.2337,0.0317,0.2655,0.174046,31.41,-403.177701,-403.169661,-403.168717,-403.210746,9
47553,O=C1CCCC2CC2O1,3.1466,74.76,-0.2586,-0.0069,0.2517,0.160789,30.487,-423.047854,-423.040053,-423.039109,-423.080356,9
47554,O=C1CCCC2CN2C1,3.818,79.25,-0.2321,-0.0181,0.214,0.172954,31.185,-403.144783,-403.136886,-403.135942,-403.177187,9
47555,O=C1CCCC2NC2C1,2.3722,78.56,-0.236,-0.0117,0.2243,0.173711,31.179,-403.157288,-403.149401,-403.148457,-403.189746,9
47556,O=C1CCCC2OC2C1,2.2293,74.56,-0.2411,-0.0198,0.2213,0.16083,30.496,-423.039503,-423.03168,-423.030736,-423.071977,9
47557,O=C1CCCN2CC2C1,2.9629,79.23,-0.2305,-0.0146,0.2158,0.173,31.167,-403.14926,-403.141379,-403.140435,-403.181634,9
47558,O=C1CCOC2CC2C1,1.7995,75.65,-0.2369,-0.0134,0.2235,0.160762,30.542,-423.033099,-423.02532,-423.024376,-423.065444,9
47559,O=C1CCOC2CC2N1,3.6261,72.39,-0.2414,0.0279,0.2693,0.150016,29.787,-439.101155,-439.093611,-439.092667,-439.13313,9
47560,O=C1CCOC2CC2O1,2.9904,68.87,-0.261,-0.0069,0.2541,0.136399,29.088,-458.962716,-458.955038,-458.954094,-458.995692,9
47561,O=C1CN2CC2CCN1,4.5741,76.25,-0.2319,0.0268,0.2587,0.162436,30.398,-419.210956,-419.203156,-419.202212,-419.243411,9
47562,O=C1CN2CC2CCO1,5.0403,72.55,-0.243,0.0081,0.2512,0.149327,29.525,-439.080457,-439.072713,-439.071769,-439.113182,9
47563,O=C1CNCC2CC2O1,2.6609,71.7,-0.2286,-0.0115,0.2172,0.149521,29.964,-439.082914,-439.075202,-439.074258,-439.115312,9
47564,O=C1CNCC2CN2C1,3.1501,76.0,-0.2185,-0.024,0.1945,0.161625,30.669,-419.17957,-419.17172,-419.170776,-419.21202,9
47565,O=C1CNCC2NC2C1,2.3319,75.35,-0.2144,-0.017,0.1974,0.162372,30.696,-419.191774,-419.183938,-419.182994,-419.224242,9
47566,O=C1CNCC2OC2C1,1.3017,71.29,-0.2192,-0.0253,0.1939,0.149466,30.031,-439.073198,-439.065422,-439.064478,-439.105694,9
47567,O=C1COCC2CC2C1,3.1077,75.36,-0.2319,-0.0216,0.2102,0.160896,30.537,-423.02599,-423.018165,-423.017221,-423.058466,9
47568,O=C1COCC2CC2N1,3.604,72.8,-0.2403,0.0261,0.2663,0.150104,29.861,-439.093692,-439.085977,-439.085033,-439.126149,9
47569,O=C1COCC2CC2O1,3.6054,68.8,-0.2557,0.002,0.2577,0.136704,29.089,-458.960848,-458.953167,-458.952223,-458.993565,9
47570,O=C1COCC2CN2C1,3.6802,72.5,-0.2373,-0.0306,0.2067,0.148705,29.744,-439.055577,-439.047863,-439.046919,-439.087963,9
47571,O=C1COCC2NC2C1,2.5471,71.79,-0.2352,-0.0244,0.2108,0.149535,29.712,-439.067669,-439.059978,-439.059034,-439.100102,9
47572,O=C1COCC2OC2C1,1.5186,67.82,-0.2401,-0.0328,0.2072,0.136632,29.031,-458.948486,-458.940862,-458.939918,-458.980933,9
47573,O=C1NC2CC2CCO1,4.432,71.62,-0.2348,0.037,0.2718,0.150287,29.879,-439.105352,-439.097673,-439.096728,-439.13766,9
47574,O=C1NC2CC2OCO1,4.0114,65.15,-0.2569,0.0345,0.2914,0.126195,28.06,-475.036401,-475.029111,-475.028167,-475.068321,9
47575,O=C1NCCC2CC2N1,3.5594,75.83,-0.2286,0.055,0.2836,0.163493,30.666,-419.23853,-419.230771,-419.229827,-419.270832,9
47576,O=C1NCCC2CC2O1,4.913,71.79,-0.2468,0.0515,0.2983,0.150349,29.762,-439.103706,-439.095989,-439.095045,-439.136267,9
47577,O=C1OCCC2CC2O1,4.797,67.98,-0.2719,0.0204,0.2922,0.137285,28.582,-458.982555,-458.975131,-458.974187,-459.01472,9
47578,O=C1OCOC2CC2O1,4.3571,61.36,-0.2818,0.0149,0.2967,0.113196,26.913,-494.904199,-494.897106,-494.896162,-494.936022,9
47579,N=C1OCCC2CCC12,3.1963,79.42,-0.2478,0.0289,0.2767,0.174019,30.339,-403.15968,-403.152012,-403.151068,-403.192128,9
47580,N=C1OCCC2COC12,4.4687,73.29,-0.2526,0.0033,0.2558,0.150158,28.663,-439.07469,-439.067201,-439.066257,-439.107139,9
47581,N=C1OCCC2OCC12,2.8479,72.32,-0.2508,0.0179,0.2686,0.150061,28.707,-439.081436,-439.073922,-439.072978,-439.114082,9
47582,N=C1OCCN2CCC12,2.357,76.57,-0.2193,0.0264,0.2457,0.16227,29.411,-419.196246,-419.188736,-419.187792,-419.228405,9
47583,N=C1OCOC2CCC12,2.3192,72.2,-0.2584,0.0204,0.2788,0.150149,28.681,-439.085666,-439.078301,-439.077357,-439.11788,9
47584,N=C1OCOC2CNC12,2.6508,69.78,-0.2351,0.0078,0.2429,0.138828,27.957,-455.12098,-455.113724,-455.11278,-455.152954,9
47585,N=C1OCOC2COC12,3.5207,66.23,-0.263,-0.007,0.256,0.12615,27.013,-474.998534,-474.991344,-474.990399,-475.030757,9
47586,O=C1CCCC2CCC12,2.8637,81.46,-0.2326,-0.0104,0.2222,0.184765,31.439,-387.11885,-387.110852,-387.109908,-387.151867,9
47587,O=C1CCCC2CCN12,4.0067,79.88,-0.2295,0.034,0.2635,0.174162,30.324,-403.18791,-403.180123,-403.179179,-403.220366,9
47588,O=C1CCCC2COC12,3.8918,74.83,-0.2357,-0.0309,0.2048,0.161431,29.547,-423.034478,-423.026784,-423.02584,-423.067214,9
47589,O=C1CCCC2OCC12,2.8626,74.22,-0.2397,-0.0224,0.2172,0.160831,29.782,-423.040603,-423.0328,-423.031856,-423.073743,9
47590,O=C1CCNC2CNC12,3.2876,75.64,-0.218,-0.0184,0.1996,0.162405,30.032,-419.195284,-419.187584,-419.186639,-419.227772,9
47591,O=C1CCNC2COC12,4.3669,72.01,-0.2348,-0.0319,0.2029,0.149665,29.173,-439.072812,-439.065149,-439.064205,-439.105599,9
47592,O=C1CCOC2CCC12,1.9286,75.64,-0.2367,-0.019,0.2177,0.161063,29.827,-423.040325,-423.032715,-423.031771,-423.072598,9
47593,O=C1CCOC2CNC12,1.9946,72.1,-0.2284,-0.0245,0.2039,0.149818,29.032,-439.076169,-439.068662,-439.067718,-439.10843,9
47594,O=C1CCOC2COC12,2.8415,68.52,-0.2439,-0.0386,0.2053,0.137033,28.168,-458.953256,-458.945796,-458.944852,-458.985743,9
47595,O=C1CNCC2CCC12,2.7312,78.3,-0.2087,-0.0175,0.1912,0.1739,30.741,-403.154621,-403.146785,-403.145841,-403.187376,9
47596,O=C1CNCC2CCN12,3.9634,76.06,-0.2123,0.0298,0.2421,0.163018,29.696,-419.22245,-419.214795,-419.213851,-419.254711,9
47597,O=C1CNCC2COC12,3.5175,71.62,-0.2175,-0.0357,0.1818,0.150222,28.927,-439.06938,-439.061776,-439.060832,-439.102149,9
47598,O=C1CNCC2OCC12,2.4953,70.46,-0.217,-0.0284,0.1886,0.149583,29.21,-439.075048,-439.067313,-439.066369,-439.108365,9
47599,O=C1COCC2CCC12,2.2495,74.36,-0.2321,-0.0221,0.21,0.160822,29.814,-423.032829,-423.025113,-423.024169,-423.065632,9
47600,O=C1COCC2CCN12,3.7305,72.66,-0.2325,0.0231,0.2556,0.15027,28.709,-439.099856,-439.092372,-439.091428,-439.131964,9
47601,O=C1COCC2COC12,3.3727,67.66,-0.233,-0.0406,0.1924,0.13717,28.073,-458.947124,-458.939628,-458.938684,-458.979987,9
47602,O=C1COCC2OCC12,1.2636,67.15,-0.238,-0.0343,0.2037,0.136933,28.156,-458.953015,-458.94549,-458.944545,-458.98596,9
47603,O=C1NCCC2CCC12,3.7951,78.86,-0.2303,0.0337,0.264,0.174562,30.643,-403.189115,-403.181312,-403.180368,-403.221677,9
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47713,N=C1OCCCC11CN1,3.1094,76.98,-0.2408,0.014,0.2549,0.162305,30.533,-419.205833,-419.198038,-419.197094,-419.238219,9
47714,N=C1OCCCC11CO1,2.8981,72.83,-0.2598,0.0108,0.2706,0.149177,30.103,-439.079922,-439.072048,-439.071103,-439.112584,9
47715,N=C1OCCNC11CC1,2.9334,77.48,-0.2293,0.0236,0.2529,0.161846,31.001,-419.200073,-419.192202,-419.191258,-419.232568,9
47716,N=C1OCCOC11CC1,2.7598,74.11,-0.241,0.0198,0.2608,0.148781,30.289,-439.077811,-439.070034,-439.06909,-439.110276,9
47717,N=C1OCOCC11CC1,1.9644,73.27,-0.2552,0.0159,0.2711,0.149586,29.799,-439.08296,-439.075259,-439.074315,-439.115419,9
47718,N=C1OCOCC11CN1,1.621,69.66,-0.2497,0.0046,0.2543,0.138573,28.803,-455.126195,-455.11869,-455.117746,-455.158376,9
47719,N=C1OCOCC11CO1,1.4994,65.67,-0.2705,-0.0015,0.269,0.125299,28.374,-474.999872,-474.992317,-474.991373,-475.032232,9
47720,C1CCC2(CC2)C(=O)C1,2.8615,82.59,-0.2347,-0.0109,0.2239,0.184376,32.506,-387.124598,-387.116395,-387.115451,-387.157426,9
47721,O=C1CCCCC11CN1,2.9193,79.2,-0.2486,-0.0226,0.226,0.173399,31.425,-403.168479,-403.160499,-403.159555,-403.20097,9
47722,O=C1CCCCC11CO1,4.1088,75.33,-0.2411,-0.0231,0.218,0.160139,30.954,-423.0423,-423.034299,-423.033355,-423.075025,9
47723,C1CC(=O)C2(CC2)NC1,2.533,79.4,-0.2128,-0.0135,0.1993,0.172922,32.015,-403.163153,-403.15506,-403.154116,-403.195833,9
47724,C1CC(=O)C2(CC2)OC1,2.593,76.27,-0.2307,-0.019,0.2117,0.159806,31.314,-423.041046,-423.033026,-423.032081,-423.073737,9
47725,O=C1CCNCC11CN1,2.8531,76.09,-0.2357,-0.0233,0.2124,0.162207,30.66,-419.20482,-419.196991,-419.196047,-419.237148,9
47726,O=C1CCNCC11CO1,4.0192,72.22,-0.2408,-0.0251,0.2158,0.14891,30.213,-439.078196,-439.070333,-439.069389,-439.110795,9
47727,C1COCC2(C1=O)CC2,1.6049,75.86,-0.2432,-0.0185,0.2247,0.160481,30.888,-423.040207,-423.032256,-423.031312,-423.072832,9
47728,O=C1CCOCC11CN1,1.6432,72.51,-0.256,-0.0302,0.2258,0.149453,29.843,-439.083116,-439.075374,-439.07443,-439.115447,9
47729,O=C1CCOCC11CO1,2.701,68.67,-0.2494,-0.0324,0.217,0.136207,29.372,-458.956021,-458.948263,-458.947319,-458.98858,9
47730,C1CC12CCNCC2=O,2.6017,78.98,-0.2109,-0.0154,0.1955,0.173098,31.922,-403.159887,-403.151766,-403.150822,-403.192697,9
47731,O=C1CNCCC11CN1,1.9478,75.68,-0.221,-0.0274,0.1936,0.162135,30.831,-419.203332,-419.195437,-419.194493,-419.235793,9
47732,O=C1CNCCC11CO1,3.2482,71.91,-0.2211,-0.029,0.1921,0.148854,30.375,-439.077181,-439.069257,-439.068313,-439.109912,9
47733,C1CC12CCOCC2=O,2.7471,75.73,-0.2322,-0.0205,0.2117,0.160283,31.001,-423.038427,-423.030448,-423.029503,-423.071141,9
47734,O=C1COCCC11CN1,2.3894,72.37,-0.2443,-0.033,0.2113,0.149292,29.923,-439.080992,-439.073235,-439.072291,-439.113341,9
47735,O=C1COCCC11CO1,3.6098,68.52,-0.2419,-0.0366,0.2053,0.13602,29.449,-458.95458,-458.946811,-458.945867,-458.987177,9
47736,C1CC12C(=O)COCO2,1.8167,69.08,-0.2399,-0.0308,0.209,0.136024,29.568,-458.960756,-458.953019,-458.952075,-458.993289,9
47737,C1CC2(CC2)C(=O)NC1,3.7073,79.86,-0.2378,0.034,0.2718,0.173966,31.707,-403.193652,-403.185613,-403.184669,-403.226232,9
47738,O=C1NCCCC11CN1,3.8915,76.29,-0.2456,0.0205,0.2661,0.163024,30.619,-419.237348,-419.229532,-419.228587,-419.26965,9
47739,O=C1NCCCC11CO1,4.3256,72.68,-0.2407,0.0119,0.2526,0.149738,30.164,-439.111656,-439.103821,-439.102877,-439.144206,9
47740,C1CC12C(=O)NCCN2,3.6173,76.55,-0.2168,0.0316,0.2483,0.162568,31.158,-419.23196,-419.224064,-419.22312,-419.264301,9
47741,C1CC12C(=O)NCCO2,3.4386,73.34,-0.2348,0.0271,0.2619,0.149466,30.461,-439.109602,-439.101796,-439.100852,-439.141903,9
47742,C1CC2(CC2)C(=O)OC1,4.3601,75.77,-0.2586,0.0144,0.273,0.161158,30.605,-423.065042,-423.057181,-423.056237,-423.097629,9
47743,O=C1OCCCC11CN1,3.7766,72.27,-0.257,0.001,0.258,0.150117,29.598,-439.107669,-439.099997,-439.099052,-439.139997,9
47744,O=C1OCCCC11CO1,4.1334,67.84,-0.2573,-0.0063,0.251,0.136877,29.228,-458.979698,-458.971922,-458.970978,-459.012396,9
47745,C1CC12C(=O)OCCN2,3.8987,72.58,-0.2288,0.0119,0.2407,0.149744,30.047,-439.103207,-439.095488,-439.094544,-439.135513,9
47746,C1CC12C(=O)OCCO2,3.5766,69.39,-0.2489,0.0066,0.2555,0.13671,29.306,-458.980822,-458.973212,-458.972268,-459.013057,9
47747,C1CC12COCOC2=O,3.5308,68.54,-0.269,0.0049,0.2739,0.137412,28.86,-458.985758,-458.978178,-458.977234,-459.018164,9
47748,O=C1OCOCC11CN1,2.3674,65.07,-0.267,-0.0085,0.2584,0.126347,27.881,-475.027419,-475.020024,-475.01908,-475.059576,9
47749,O=C1OCOCC11CO1,3.1976,60.79,-0.2698,-0.0194,0.2505,0.112968,27.51,-494.899092,-494.891608,-494.890664,-494.931652,9
47750,N=C1NCCOC1C#C,3.7171,76.82,-0.2343,0.0207,0.2549,0.136668,31.589,-417.966861,-417.95857,-417.957626,-417.99989,9
47751,N=C1NCCOC1C#N,5.1169,70.61,-0.2478,-0.0042,0.2436,0.126241,29.93,-434.072581,-434.064354,-434.06341,-434.105951,9
47752,N=C1OCCCC1C#C,3.3666,79.24,-0.2554,0.0155,0.2709,0.148337,31.962,-401.931342,-401.922968,-401.922024,-401.964486,9
47753,N=C1OCCCC1C#N,6.1924,74.14,-0.2775,-0.0013,0.2763,0.138056,29.934,-418.038948,-418.030924,-418.02998,-418.071919,9
47754,N=C1OCCNC1C#C,2.7457,75.1,-0.2348,0.0124,0.2472,0.137354,31.278,-417.965389,-417.957055,-417.956111,-417.998645,9
47755,N=C1OCCNC1C#N,4.6504,70.1,-0.2536,-0.0069,0.2468,0.12679,29.424,-434.071599,-434.063539,-434.062595,-434.104943,9
47756,N=C1OCCOC1C#C,3.1988,71.94,-0.2658,0.0029,0.2688,0.124263,30.425,-437.843476,-437.835224,-437.834279,-437.876921,9
47757,N=C1OCCOC1C#N,4.0623,66.91,-0.2843,-0.0182,0.2661,0.113747,28.512,-453.948368,-453.940417,-453.939473,-453.981758,9
47758,N=C1OCOCC1C#C,2.078,71.71,-0.2653,0.0003,0.2656,0.124737,30.065,-437.852815,-437.844772,-437.843828,-437.885675,9
47759,N=C1OCOCC1C#N,4.8822,66.74,-0.2882,-0.0194,0.2688,0.114394,28.026,-453.958936,-453.951244,-453.9503,-453.991652,9
47760,O=C1CCCCC1C#C,2.8336,80.83,-0.2365,-0.0198,0.2166,0.159692,32.815,-385.896943,-385.888404,-385.887459,-385.930129,9
47761,O=C1CCCCC1C#N,3.9014,75.7,-0.2593,-0.039,0.2203,0.149413,30.729,-402.003928,-401.99575,-401.994806,-402.036949,9
47762,O=C1CCCNC1C#C,2.4894,77.74,-0.2184,-0.0241,0.1943,0.148344,32.199,-401.930697,-401.922272,-401.921328,-401.963789,9
47763,O=C1CCCNC1C#N,4.2007,72.55,-0.2382,-0.0441,0.1941,0.137924,30.234,-418.036478,-418.028375,-418.027431,-418.069469,9
47764,O=C1CCCOC1C#C,3.005,74.03,-0.237,-0.0307,0.2064,0.135508,31.33,-421.809145,-421.80083,-421.799886,-421.842214,9
47765,O=C1CCCOC1C#N,3.7888,68.93,-0.2588,-0.0516,0.2073,0.125035,29.406,-437.913646,-437.905641,-437.904696,-437.946621,9
47766,O=C1CCNCC1C#N,4.7683,72.99,-0.2515,-0.0399,0.2116,0.138075,30.044,-418.040044,-418.031999,-418.031054,-418.072948,9
47767,O=C1CCOCC1C#C,1.6274,74.41,-0.2434,-0.0275,0.2158,0.135615,31.213,-421.811641,-421.803344,-421.8024,-421.844727,9
47768,O=C1CCOCC1C#N,3.6692,69.38,-0.2679,-0.0472,0.2208,0.12531,29.141,-437.917752,-437.90982,-437.908876,-437.950659,9
47769,O=C1CNCCC1C#C,2.3149,77.6,-0.2168,-0.0254,0.1914,0.148367,32.23,-401.931184,-401.922712,-401.921768,-401.964383,9
47770,O=C1CNCCC1C#N,3.8548,72.58,-0.2336,-0.0447,0.1889,0.138042,30.17,-418.03755,-418.029437,-418.028493,-418.07058,9
47771,O=C1COCCC1C#C,2.6538,73.89,-0.2353,-0.0326,0.2027,0.135507,31.341,-421.807787,-421.79944,-421.798496,-421.840921,9
47772,O=C1COCCC1C#N,3.1344,68.88,-0.2558,-0.0529,0.2029,0.125142,29.295,-437.913528,-437.905529,-437.904584,-437.946537,9
47773,O=C1COCOC1C#C,2.3614,66.56,-0.2434,-0.0435,0.1999,0.111542,29.682,-457.726155,-457.718087,-457.717143,-457.759153,9
47774,O=C1COCOC1C#N,2.4968,61.62,-0.2657,-0.0649,0.2008,0.100935,27.805,-473.829344,-473.821559,-473.820615,-473.862353,9
47775,O=C1NCCCC1C#C,4.1602,78.42,-0.2402,0.0237,0.2638,0.14896,32.122,-401.962105,-401.953658,-401.952714,-401.995388,9
47776,O=C1NCCCC1C#N,7.074,73.26,-0.2607,0.006,0.2667,0.138762,30.035,-418.069782,-418.06171,-418.060766,-418.102833,9
47777,O=C1NCCNC1C#C,4.092,75.48,-0.2336,0.0241,0.2576,0.137462,31.436,-417.996692,-417.988401,-417.987457,-418.029782,9
47778,O=C1NCCNC1C#N,7.0329,70.28,-0.2547,0.0058,0.2605,0.127179,29.419,-434.10302,-434.095078,-434.094134,-434.13595,9
47779,O=C1NCCOC1C#C,3.7243,71.89,-0.2398,0.0175,0.2573,0.124445,30.746,-437.873672,-437.86542,-437.864476,-437.906947,9
47780,O=C1OCCCC1C#C,4.3788,73.91,-0.2565,-0.0007,0.2558,0.136295,30.981,-421.832767,-421.824488,-421.823544,-421.865952,9
47781,O=C1OCCCC1C#N,5.7489,68.91,-0.2816,-0.0206,0.261,0.125917,28.961,-437.938669,-437.930716,-437.929772,-437.971798,9
47782,O=C1OCCNC1C#C,3.8078,70.46,-0.2355,-0.0035,0.232,0.124847,30.393,-437.866285,-437.858116,-437.857172,-437.899387,9
47783,O=C1OCCNC1C#N,5.9887,65.45,-0.2557,-0.0218,0.2339,0.114313,28.504,-453.971345,-453.963462,-453.962518,-454.004497,9
47784,O=C1OCCOC1C#C,3.6345,67.05,-0.2592,-0.0069,0.2523,0.112049,29.488,-457.745847,-457.737816,-457.736872,-457.778893,9
47785,O=C1OCCOC1C#N,5.1267,62.16,-0.2826,-0.0266,0.256,0.101607,27.556,-473.849431,-473.841727,-473.840783,-473.88233,9
47786,O=C1OCOCC1C#C,3.373,66.99,-0.2639,-0.0099,0.254,0.112373,29.243,-457.752706,-457.744707,-457.743763,-457.785791,9
47787,O=C1OCOCC1C#N,5.3546,62.11,-0.2924,-0.0299,0.2625,0.10203,27.209,-473.8574,-473.84975,-473.848805,-473.890363,9
47788,N=C1OCCCC2CC12,3.0488,81.0,-0.2509,0.0162,0.2671,0.173857,31.121,-403.152962,-403.145116,-403.144171,-403.185402,9
47789,N=C1OCCCC2NC12,2.9661,77.75,-0.2478,0.0114,0.2592,0.162523,30.252,-419.194488,-419.186753,-419.185809,-419.226919,9
47790,N=C1OCCCC2OC12,3.6164,74.05,-0.2609,-0.0026,0.2583,0.149657,29.523,-439.076733,-439.069065,-439.068121,-439.109175,9
47791,N=C1OCCCN2CC12,3.0864,78.18,-0.232,0.0032,0.2352,0.161732,30.37,-419.184204,-419.176464,-419.17552,-419.216539,9
47792,N=C1OCCOC2CC12,2.3966,74.12,-0.2404,0.0119,0.2522,0.149615,29.702,-439.066735,-439.059173,-439.058229,-439.098911,9
47793,N=C1OCOCC2CC12,2.3221,74.0,-0.2584,0.0101,0.2685,0.150189,29.292,-439.079351,-439.07185,-439.070906,-439.111493,9
47794,N=C1OCOCC2CN12,2.9279,69.86,-0.2465,0.0039,0.2505,0.137953,28.426,-455.11054,-455.103234,-455.10229,-455.142491,9
47795,N=C1OCOCC2NC12,2.9545,70.74,-0.2544,0.0044,0.2588,0.13869,28.465,-455.116188,-455.10877,-455.107826,-455.148413,9
47796,N=C1OCOCC2OC12,3.4175,67.13,-0.2706,-0.0103,0.2603,0.125822,27.724,-474.997663,-474.990311,-474.989367,-475.0299,9
47797,O=C1CCCCC2CC12,2.8292,81.93,-0.237,-0.0115,0.2255,0.185024,31.982,-387.115714,-387.107724,-387.10678,-387.148033,9
47798,O=C1CCCCC2CN12,3.5129,79.41,-0.2386,0.0109,0.2496,0.173707,30.874,-403.173304,-403.165493,-403.164549,-403.205498,9
47799,O=C1CCCCC2NC12,3.9589,78.52,-0.2321,-0.0143,0.2178,0.173369,31.264,-403.153035,-403.145106,-403.144162,-403.185488,9
47800,O=C1CCCCC2OC12,4.165,74.4,-0.2413,-0.0228,0.2185,0.160602,30.513,-423.034306,-423.026477,-423.025533,-423.066656,9
47801,O=C1CCCCN2CC12,1.7768,78.8,-0.2278,-0.0241,0.2037,0.173042,31.129,-403.147021,-403.139127,-403.138182,-403.179338,9
47802,O=C1CCCOC2CC12,3.2869,75.45,-0.2416,-0.0152,0.2264,0.160637,30.514,-423.032896,-423.025153,-423.024209,-423.065085,9
47803,O=C1CCOCC2CC12,2.2917,75.99,-0.2373,-0.0135,0.2238,0.161285,30.316,-423.036274,-423.028559,-423.027615,-423.068551,9
47804,O=C1CCOCC2CN12,2.3112,72.51,-0.2467,0.0025,0.2491,0.149777,29.233,-439.088626,-439.081121,-439.080177,-439.120574,9
47805,O=C1CCOCC2NC12,2.3769,72.63,-0.2382,-0.02,0.2182,0.149733,29.513,-439.075649,-439.068049,-439.067105,-439.107839,9
47806,O=C1CCOCC2OC12,1.9827,68.84,-0.2498,-0.0332,0.2166,0.136807,28.8,-458.956787,-458.949242,-458.948298,-458.988993,9
47807,O=C1CNCCC2NC12,4.4142,75.38,-0.2204,-0.02,0.2004,0.161785,30.801,-419.184733,-419.176825,-419.175881,-419.217298,9
47808,O=C1CNCCC2OC12,4.7244,71.31,-0.2278,-0.0294,0.1985,0.148904,30.102,-439.065605,-439.057762,-439.056817,-439.098164,9
47809,O=C1CNCCN2CC12,2.345,75.56,-0.2263,-0.0282,0.1981,0.161334,30.67,-419.178695,-419.170796,-419.169852,-419.21121,9
47810,O=C1COCCC2CC12,3.3982,75.55,-0.2346,-0.0254,0.2091,0.160637,30.609,-423.025263,-423.017391,-423.016447,-423.057793,9
47811,O=C1COCCC2CN12,3.968,73.04,-0.2385,-0.0016,0.2369,0.149571,29.408,-439.08408,-439.076479,-439.075535,-439.116164,9
47812,O=C1COCCC2NC12,4.4246,72.15,-0.2324,-0.0298,0.2026,0.149087,29.86,-439.062743,-439.054944,-439.054,-439.095437,9
47813,O=C1COCCC2OC12,4.1806,68.16,-0.2396,-0.0394,0.2002,0.136244,29.143,-458.943096,-458.935381,-458.934437,-458.975704,9
47814,O=C1COCCN2CC12,1.9704,72.25,-0.2346,-0.0374,0.1972,0.148617,29.758,-439.056516,-439.048728,-439.047784,-439.089094,9
47815,O=C1COCOC2CC12,3.4666,68.55,-0.2462,-0.0321,0.2141,0.136725,28.888,-458.949709,-458.94214,-458.941196,-458.98218,9
47816,O=C1NCCCC2CC12,3.784,78.69,-0.2357,0.029,0.2647,0.174205,31.493,-403.181708,-403.173818,-403.172874,-403.214036,9
47817,O=C1NCCCC2CN12,4.1873,75.43,-0.2361,0.0472,0.2833,0.162787,30.484,-419.23222,-419.224533,-419.223589,-419.264189,9
47818,O=C1NCCCC2NC12,3.3195,75.44,-0.2322,0.0217,0.2539,0.16333,30.596,-419.220415,-419.212614,-419.21167,-419.25266,9
47819,O=C1NCCCC2OC12,3.475,71.58,-0.2445,0.0089,0.2534,0.150416,29.895,-439.103412,-439.095685,-439.094741,-439.135644,9
47820,O=C1NCCCN2CC12,3.0844,75.48,-0.2267,0.0213,0.248,0.162407,30.546,-419.214751,-419.207031,-419.206087,-419.246879,9
47821,O=C1NCCOC2CC12,4.0079,72.35,-0.2386,0.0261,0.2647,0.149853,29.967,-439.098444,-439.090822,-439.089878,-439.130544,9
47822,O=C1OCCCC2CC12,4.4224,75.94,-0.2548,0.0043,0.2591,0.161548,30.285,-423.052281,-423.044459,-423.043515,-423.085104,9
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47837,C1CC=CCC(=O)NC1,3.5833,80.69,-0.2345,0.0155,0.25,0.173968,32.046,-403.190225,-403.182076,-403.181132,-403.222859,9
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47839,C1C=CCOCOC1=O,4.2099,70.25,-0.2576,-0.0234,0.2342,0.13726,29.374,-458.982089,-458.974376,-458.973432,-459.01454,9
47840,C1CCC(=O)CC=CC1,2.877,84.31,-0.2274,-0.0135,0.2139,0.184682,32.832,-387.120898,-387.112514,-387.11157,-387.153845,9
47841,C1CCC(=O)NC=CC1,3.0412,82.46,-0.2226,-0.0012,0.2214,0.173734,32.163,-403.192062,-403.183791,-403.182847,-403.225208,9
47842,C1CCN=COC(=O)C1,2.8902,72.91,-0.2636,-0.0167,0.247,0.149148,30.136,-439.12166,-439.113742,-439.112797,-439.154344,9
47843,C1CC(=O)CN=COC1,3.9265,73.3,-0.2389,-0.0243,0.2146,0.148835,30.317,-439.097467,-439.089382,-439.088438,-439.130451,9
47844,C1COCC=CCC1=O,1.9386,77.26,-0.2373,-0.0247,0.2125,0.160519,31.367,-423.034552,-423.026384,-423.02544,-423.067394,9
47845,C1COCC=CNC1=O,2.5239,75.42,-0.2346,-0.0153,0.2193,0.149867,30.553,-439.106969,-439.098994,-439.09805,-439.139771,9
47846,C1COC=NCC(=O)N1,4.5534,70.17,-0.2357,-0.0044,0.2313,0.137929,29.675,-455.163555,-455.155695,-455.154751,-455.196117,9
47847,C1COC(=O)CN=CO1,4.5167,66.87,-0.2658,-0.0238,0.242,0.125233,28.634,-475.03536,-475.027641,-475.026697,-475.067917,9
47848,C1CN=COC(=O)CN1,2.3056,69.83,-0.2404,-0.0188,0.2216,0.137812,29.683,-455.161169,-455.153335,-455.152391,-455.19373,9
47849,C1COCC(=O)CC=C1,3.3216,78.09,-0.229,-0.0221,0.2069,0.160093,31.475,-423.034584,-423.026361,-423.025417,-423.06763,9
47850,C1COCC(=O)NC=C1,2.8912,75.79,-0.2269,-0.0051,0.2218,0.149756,30.535,-439.11001,-439.102053,-439.101108,-439.142709,9
47851,C1COCC(=O)NC=N1,0.958,71.47,-0.2496,-0.0233,0.2263,0.138296,29.305,-455.166306,-455.158602,-455.157658,-455.198716,9
47852,C1COCC(=O)OC=N1,2.2024,66.57,-0.2685,-0.0229,0.2456,0.125161,28.473,-475.037898,-475.03029,-475.029346,-475.070268,9
47853,C1C(=O)COCOC=N1,3.4602,66.64,-0.2465,-0.0345,0.212,0.124703,28.763,-475.01839,-475.010555,-475.009611,-475.051323,9
47854,C1CC=CNC(=O)OC1,3.1971,74.96,-0.2241,0.0026,0.2266,0.150142,30.314,-439.126267,-439.118329,-439.117384,-439.158939,9
47855,C1C=CNC(=O)OCO1,3.3724,68.39,-0.2314,-0.0051,0.2263,0.126344,28.547,-475.050802,-475.043203,-475.042259,-475.083171,9
47856,C1CN=CNC(=O)OC1,1.8026,71.17,-0.2458,-0.0156,0.2302,0.138225,29.435,-455.17731,-455.169426,-455.168481,-455.210164,9
47857,C1CC=CNC(=O)NC1,3.7249,78.11,-0.221,0.0019,0.2229,0.163138,31.139,-419.243045,-419.235048,-419.234103,-419.275602,9
47858,C1CNC(=O)OC=NC1,3.911,69.75,-0.2612,-0.008,0.2532,0.138052,29.784,-455.180402,-455.172467,-455.171523,-455.21321,9
47859,C1CN=COC(=O)OC1,3.6105,65.97,-0.2711,-0.0071,0.264,0.1257,28.255,-475.054227,-475.046693,-475.045749,-475.086559,9
47860,N=C1NCCCCC1=O,5.7386,78.09,-0.2288,-0.0385,0.1903,0.161443,32.093,-419.229571,-419.221015,-419.220071,-419.263396,9
47861,N=C1NCCCNC1=O,5.3926,75.51,-0.2304,-0.032,0.1984,0.151888,30.478,-435.304767,-435.296732,-435.295788,-435.337911,9
47862,N=C1NCCCOC1=O,4.9433,71.03,-0.237,-0.0372,0.1998,0.138521,30.125,-455.180622,-455.172642,-455.171697,-455.213501,9
47863,N=C1NCCNCC1=O,3.406,75.33,-0.2265,-0.0615,0.1651,0.15098,30.889,-435.278112,-435.269984,-435.26904,-435.311157,9
47864,N=C1NCCOCC1=O,3.6828,70.98,-0.2372,-0.0688,0.1684,0.137839,30.208,-455.147946,-455.139747,-455.138803,-455.181412,9
47865,N=C1OCCCCC1=O,4.8808,73.91,-0.2491,-0.0573,0.1918,0.148783,30.784,-439.105098,-439.096784,-439.09584,-439.138803,9
47866,N=C1OCCCNC1=O,5.9463,70.68,-0.2467,-0.0259,0.2209,0.137742,30.366,-455.172028,-455.163863,-455.162919,-455.205219,9
47867,N=C1OCCCOC1=N,5.0653,72.02,-0.2643,-0.0159,0.2484,0.137958,29.676,-455.15081,-455.143021,-455.142077,-455.183253,9
47868,N=C1OCCCOC1=O,4.4742,66.86,-0.2693,-0.0455,0.2238,0.126026,28.688,-475.051482,-475.043825,-475.042881,-475.084049,9
47869,N=C1OCCNCC1=O,4.1418,71.47,-0.2321,-0.0512,0.1809,0.137561,30.231,-455.146951,-455.138842,-455.137898,-455.18004,9
47870,N=C1OCCOCC1=O,3.9109,67.49,-0.2586,-0.064,0.1946,0.124475,29.306,-475.014963,-475.006834,-475.00589,-475.048667,9
47871,N=C1OCOCCC1=O,4.6288,67.07,-0.2553,-0.0616,0.1937,0.12505,29.023,-475.029483,-475.021532,-475.020588,-475.062709,9
47872,C1CCC(=O)C(=O)CC1,4.2625,75.23,-0.2263,-0.0364,0.1899,0.159903,31.896,-423.065703,-423.057053,-423.056109,-423.099599,9
47873,C1CCNC(=O)C(=O)C1,5.4825,72.84,-0.2297,-0.0371,0.1926,0.149294,31.207,-439.139388,-439.131024,-439.13008,-439.172666,9
47874,C1CCOC(=O)C(=O)C1,5.8234,68.99,-0.2497,-0.0617,0.188,0.136599,30.012,-459.004025,-458.995833,-458.994889,-459.037387,9
47875,C1CC(=O)C(=O)CNC1,4.807,72.23,-0.2271,-0.0592,0.1679,0.148523,31.268,-439.10162,-439.093149,-439.092205,-439.135387,9
47876,C1CC(=O)C(=O)COC1,3.7653,68.72,-0.2361,-0.0786,0.1575,0.135861,30.261,-458.98009,-458.971811,-458.970867,-459.013898,9
47877,C1CNCCC(=O)C1=O,3.3618,72.25,-0.2265,-0.0349,0.1915,0.148112,31.587,-439.107089,-439.098516,-439.097572,-439.141265,9
47878,C1COCCC(=O)C1=O,4.0009,68.89,-0.2317,-0.0493,0.1824,0.135746,30.34,-458.983041,-458.974714,-458.97377,-459.01653,9
47879,C1COCOC(=O)C1=O,5.6596,62.18,-0.2567,-0.0683,0.1885,0.112717,28.3,-494.927283,-494.919383,-494.918439,-494.960487,9
47880,C1CNC(=O)C(=O)CN1,5.0462,70.15,-0.2213,-0.045,0.1763,0.137967,30.655,-455.174282,-455.166015,-455.165071,-455.207494,9
47881,C1COC(=O)C(=O)CN1,4.9457,65.94,-0.2354,-0.0704,0.165,0.125269,29.421,-475.03725,-475.029124,-475.02818,-475.070662,9
47882,C1COCC(=O)C(=O)N1,5.1679,66.57,-0.2359,-0.0593,0.1766,0.125204,29.62,-475.048778,-475.040672,-475.039727,-475.082015,9
47883,C1COC(=O)C(=O)CO1,4.6128,62.47,-0.2556,-0.0825,0.1731,0.112095,28.627,-494.911892,-494.90382,-494.902876,-494.945488,9
47884,C1C(=O)C(=O)COCO1,3.666,61.77,-0.2372,-0.0689,0.1683,0.111874,28.582,-494.910012,-494.902129,-494.901185,-494.943087,9
47885,C1CNC(=O)C(=O)NC1,6.6777,69.95,-0.2346,-0.0152,0.2194,0.138742,30.613,-455.206321,-455.198226,-455.197281,-455.239079,9
47886,C1CNC(=O)C(=O)OC1,6.35,66.08,-0.2509,-0.0425,0.2083,0.125231,29.677,-475.068793,-475.060574,-475.05963,-475.102515,9
47887,C1COC(=O)C(=O)OC1,5.7659,62.03,-0.2711,-0.0451,0.226,0.113629,27.905,-494.950368,-494.942837,-494.941893,-494.982607,9
47888,N=C1OCCOCC=C1,1.3997,76.87,-0.2484,-0.0478,0.2006,0.149505,30.286,-439.073141,-439.065242,-439.064298,-439.1057,9
47889,N=C1OCOCCC=C1,2.8853,77.34,-0.2507,-0.037,0.2138,0.14968,30.073,-439.087684,-439.079856,-439.078912,-439.120177,9
47890,C1CCC=CC(=O)CC1,3.0526,83.97,-0.2366,-0.0269,0.2097,0.184116,33.125,-387.11689,-387.108299,-387.107355,-387.150503,9
47891,O=C1CCCCNC=C1,4.0721,83.82,-0.221,-0.0408,0.1802,0.17353,32.188,-403.164087,-403.155849,-403.154904,-403.196881,9
47892,C1CC(=O)C=CCOC1,2.0404,76.87,-0.2432,-0.039,0.2042,0.160221,31.529,-423.030828,-423.022552,-423.021608,-423.063943,9
47893,C1COCCC(=O)C=C1,2.523,78.06,-0.2365,-0.0354,0.2011,0.160117,31.497,-423.035939,-423.027655,-423.026711,-423.069217,9
47894,O=C1CNCCNC=C1,4.2872,81.1,-0.2082,-0.0374,0.1708,0.161834,31.851,-419.201424,-419.193253,-419.192308,-419.234132,9
47895,C1CC=CC(=O)COC1,3.2716,79.57,-0.2362,-0.0568,0.1794,0.160675,31.283,-423.035748,-423.027535,-423.026591,-423.06894,9
47896,O=C1COCCNC=C1,3.9636,77.45,-0.2216,-0.046,0.1756,0.14921,30.646,-439.079437,-439.071474,-439.07053,-439.112,9
47897,C1C=CC(=O)COCO1,1.5778,71.76,-0.2468,-0.0685,0.1783,0.13694,29.607,-458.955046,-458.947085,-458.946141,-458.9883,9
47898,C1CCNC(=O)C=CC1,4.0897,81.95,-0.232,-0.0157,0.2163,0.173984,32.24,-403.191298,-403.183054,-403.18211,-403.224007,9
47899,C1CNC=CC(=O)NC1,5.5471,79.93,-0.2023,0.0027,0.205,0.162664,32.28,-419.245355,-419.237003,-419.236059,-419.27817,9
47900,C1COCC=CC(=O)N1,2.8366,75.01,-0.2374,-0.0297,0.2077,0.15,30.656,-439.105755,-439.097799,-439.096854,-439.138241,9
47901,C1CCOC(=O)C=CC1,3.5765,78.0,-0.265,-0.0503,0.2147,0.161195,30.943,-423.060284,-423.052251,-423.051307,-423.093046,9
47902,C1CNC=CC(=O)OC1,4.6894,75.68,-0.23,-0.0354,0.1946,0.149938,30.407,-439.105266,-439.097409,-439.096464,-439.137643,9
47903,C1COC(=O)C=CCO1,2.3336,71.03,-0.2555,-0.0659,0.1896,0.136992,29.497,-458.969956,-458.962064,-458.96112,-459.002995,9
47904,C1COCOC(=O)C=C1,3.8805,71.46,-0.2684,-0.056,0.2124,0.137365,29.191,-458.985577,-458.977835,-458.976891,-459.018217,9
47905,N=C1CCCCCCO1,3.2312,83.15,-0.2471,0.0318,0.2789,0.197222,33.424,-404.370163,-404.361637,-404.360693,-404.403371,9
47906,N=C1CCCCOCO1,2.5928,76.01,-0.2589,0.0243,0.2832,0.173433,31.762,-440.292469,-440.284207,-440.283263,-440.325588,9
47907,N=C1CCCOCCO1,3.6884,77.04,-0.2423,0.0322,0.2745,0.173226,31.741,-440.288874,-440.280712,-440.279768,-440.321633,9
47908,N=C1CCOCCCO1,2.2866,76.76,-0.247,0.0253,0.2723,0.173205,31.848,-440.290242,-440.281992,-440.281048,-440.323239,9
47909,N=C1CNCCOCO1,2.0224,73.13,-0.2263,0.0187,0.245,0.162164,31.263,-456.328034,-456.319846,-456.318901,-456.361106,9
47910,N=C1COCCCCO1,3.9425,77.25,-0.2535,0.0184,0.2719,0.173128,31.927,-440.281549,-440.27321,-440.272265,-440.314772,9
47911,N=C1COCCOCO1,2.7383,70.08,-0.2581,0.0101,0.2682,0.149251,30.282,-476.203547,-476.195485,-476.194541,-476.236577,9
47912,N=C1COCOCCO1,4.3064,70.42,-0.2569,0.0141,0.2711,0.149453,30.054,-476.205929,-476.197981,-476.197037,-476.238844,9
47913,N=C1OCCCCCO1,3.4179,75.77,-0.2489,0.0414,0.2903,0.173607,31.617,-440.300907,-440.29281,-440.291866,-440.33351,9
47914,N=C1OCCCOCO1,2.9177,69.08,-0.2577,0.0324,0.2902,0.14967,29.962,-476.222836,-476.215009,-476.214065,-476.255467,9
47915,N=C1OCCOCCO1,3.5868,69.72,-0.2448,0.0413,0.2861,0.149351,30.037,-476.21812,-476.210328,-476.209384,-476.250424,9
47916,C1CCCC(=O)CCC1,2.7149,84.67,-0.2332,-0.009,0.2242,0.208228,34.432,-388.330206,-388.321496,-388.320552,-388.363283,9
47917,C1CCCNC(=O)CC1,3.6891,82.07,-0.2336,0.0334,0.267,0.197836,33.575,-404.399477,-404.390949,-404.390005,-404.432544,9
47918,C1CCCOC(=O)CC1,4.2722,78.23,-0.2562,0.0165,0.2727,0.184971,32.526,-424.271673,-424.26328,-424.262336,-424.30476,9
47919,C1CCC(=O)COCC1,3.4682,78.1,-0.2289,-0.0229,0.2061,0.183851,33.058,-424.238961,-424.230371,-424.229427,-424.272215,9
47920,C1CCOCCC(=O)C1,1.8101,78.44,-0.2374,-0.0153,0.222,0.184298,32.803,-424.250096,-424.241669,-424.240725,-424.282999,9
47921,C1CCOCOC(=O)C1,4.0728,71.12,-0.2644,0.0077,0.2722,0.161122,30.895,-460.192911,-460.184782,-460.183838,-460.225878,9
47922,C1CC(=O)CCCOC1,3.7454,78.92,-0.2303,0.0002,0.2304,0.184055,32.829,-424.252561,-424.244129,-424.243185,-424.28543,9
47923,C1CC(=O)NCCOC1,4.1558,75.98,-0.2341,0.0322,0.2663,0.17383,31.858,-440.318757,-440.310594,-440.30965,-440.351407,9
47924,C1CC(=O)OCCOC1,4.8378,72.15,-0.2577,0.0165,0.2742,0.161035,30.786,-460.190267,-460.182271,-460.181326,-460.222879,9
47925,C1CC(=O)COCOC1,4.408,71.89,-0.2332,-0.0161,0.217,0.160239,31.195,-460.167773,-460.159582,-460.158637,-460.200584,9
47926,C1CNC(=O)CCOC1,2.8595,75.74,-0.2372,0.0272,0.2644,0.173889,31.976,-440.319418,-440.311194,-440.31025,-440.35222,9
47927,C1COCCC(=O)OC1,3.152,71.9,-0.2573,0.0097,0.267,0.161076,30.886,-460.191091,-460.183023,-460.182079,-460.223869,9
47928,C1COCCNCC1=O,1.7147,74.99,-0.2152,-0.0213,0.1939,0.172731,32.447,-440.279699,-440.271253,-440.270309,-440.312753,9
47929,C1COCCOCC1=O,2.7418,71.61,-0.2351,-0.0299,0.2052,0.159767,31.525,-460.153608,-460.145267,-460.144323,-460.18676,9
47930,C1COCOCCC1=O,1.7249,71.51,-0.2458,-0.0229,0.2229,0.160373,31.204,-460.172195,-460.164013,-460.163069,-460.204999,9
47931,C1CCOC(=O)CNC1,3.9082,75.09,-0.2219,0.0106,0.2325,0.173618,32.093,-440.306307,-440.297944,-440.296999,-440.339472,9
47932,C1CNCC(=O)COC1,3.9663,75.36,-0.2174,-0.0229,0.1944,0.17261,32.369,-440.280149,-440.271648,-440.270704,-440.3136,9
47933,C1COCOC(=O)CN1,3.3434,68.14,-0.2295,0.0015,0.2311,0.149824,30.433,-476.227347,-476.21929,-476.218346,-476.260252,9
47934,C1CCOCC(=O)NC1,4.5987,75.8,-0.2304,0.02,0.2504,0.173491,32.274,-440.309772,-440.301369,-440.300425,-440.342974,9
47935,C1CCOC(=O)COC1,4.7899,72.02,-0.2476,0.0019,0.2494,0.160816,31.095,-460.180992,-460.172772,-460.171828,-460.214146,9
47936,C1COCC(=O)COC1,3.4608,72.39,-0.2291,-0.0239,0.2052,0.159525,31.685,-460.159782,-460.151292,-460.150348,-460.193522,9
47937,C1COCOC(=O)CO1,4.0574,65.01,-0.2559,-0.0073,0.2486,0.136892,29.47,-496.102055,-496.0941,-496.093155,-496.135051,9
47938,C1COCOCC(=O)N1,4.9835,69.1,-0.2389,0.0149,0.2538,0.149879,30.343,-476.235001,-476.227019,-476.226075,-476.267739,9
47939,C1COC(=O)COCO1,5.1566,65.29,-0.2582,-0.0026,0.2556,0.137119,29.211,-496.105439,-496.097612,-496.096668,-496.138238,9
47940,C1CCNC(=O)NCC1,3.1641,79.12,-0.2288,0.0412,0.2701,0.186974,32.761,-420.45102,-420.44251,-420.441566,-420.48434,9
47941,C1CCNC(=O)OCC1,3.591,74.72,-0.2497,0.0429,0.2926,0.17394,31.965,-440.335718,-440.327458,-440.326514,-440.368553,9
47942,C1CNC(=O)OCOC1,4.0568,68.3,-0.2537,0.0387,0.2924,0.150223,30.225,-476.26137,-476.253466,-476.252521,-476.293853,9
47943,C1COCCNC(=O)N1,2.6345,72.42,-0.232,0.0574,0.2894,0.162347,31.955,-456.369514,-456.361014,-456.36007,-456.403013,9
47944,C1COCCOC(=O)N1,2.9882,68.39,-0.2482,0.0352,0.2833,0.149829,30.367,-476.250485,-476.242522,-476.241578,-476.283073,9
47945,C1CCOC(=O)OCC1,4.2892,70.98,-0.2731,0.0284,0.3016,0.161499,30.572,-460.206251,-460.198304,-460.197359,-460.23878,9
47946,C1COCOC(=O)OC1,3.4499,64.28,-0.2777,0.0185,0.2962,0.137677,28.859,-496.130063,-496.12242,-496.121476,-496.162471,9
47947,C1COC(=O)OCCO1,4.7065,64.9,-0.2668,0.0283,0.2951,0.137375,28.936,-496.123244,-496.115641,-496.114697,-496.155411,9
47948,C1CC1C#CC#CC=O,5.4997,106.3,-0.248,-0.0771,0.1709,0.110916,31.218,-383.437004,-383.427821,-383.426877,-383.472799,9
47949,O=CC#CC#CC1CN1,3.9019,102.76,-0.2515,-0.0862,0.1654,0.099655,30.273,-399.473753,-399.464702,-399.463758,-399.509463,9
47950,O=CC#CC#CC1CO1,3.4006,95.96,-0.2655,-0.0905,0.175,0.086693,29.537,-419.350592,-419.341623,-419.340679,-419.386339,9
47951,C#CCC#CC#CC=O,3.9986,97.21,-0.2647,-0.0852,0.1795,0.085557,31.918,-382.206832,-382.197195,-382.196251,-382.243754,9
47952,C(C#CC#CC=O)C#N,2.0738,91.21,-0.2797,-0.097,0.1827,0.075225,29.9,-398.311086,-398.301821,-398.300877,-398.347657,9
47953,C1CC1C(=O)C#CC=O,3.4556,81.65,-0.2758,-0.0802,0.1956,0.110133,30.935,-420.602458,-420.593257,-420.592313,-420.638402,9
47954,O=CC#CC(=O)C1CN1,1.445,78.24,-0.2728,-0.0874,0.1853,0.099074,29.826,-436.640806,-436.631824,-436.630879,-436.676426,9
47955,O=CC#CC(=O)C1CO1,3.925,71.62,-0.282,-0.0867,0.1953,0.08589,29.312,-456.515184,-456.506225,-456.505281,-456.55087,9
47956,C1CN1C(=O)C#CC=O,3.1779,77.27,-0.273,-0.0799,0.1931,0.098721,29.876,-436.647262,-436.638219,-436.637275,-436.682948,9
47957,C#CCC(=O)C#CC=O,2.6611,78.8,-0.2772,-0.0892,0.1881,0.084339,31.871,-419.372376,-419.362667,-419.361723,-419.408964,9
47958,C(C#N)C(=O)C#CC=O,4.1355,73.05,-0.3001,-0.1042,0.1958,0.074054,29.816,-435.476754,-435.467418,-435.466474,-435.513192,9
47959,C#CC(C#C)C#CC=O,3.1177,80.66,-0.2731,-0.0701,0.203,0.084332,32.912,-382.176724,-382.16697,-382.166026,-382.213586,9
47960,O=CC#CC(C=O)C#C,2.6263,77.71,-0.2706,-0.0796,0.191,0.084305,31.877,-419.361627,-419.351847,-419.350903,-419.398871,9
47961,O=CC#CC(C=O)C#N,2.0605,71.87,-0.2912,-0.0927,0.1985,0.073775,29.961,-435.463272,-435.453798,-435.452854,-435.500907,9
47962,C#CC1(CC1)C#CC=O,4.4646,87.22,-0.2541,-0.0599,0.1942,0.109326,32.745,-383.416706,-383.40742,-383.406476,-383.451755,9
47963,C1CC1(C#CC=O)C#N,5.9878,81.21,-0.276,-0.074,0.2021,0.099085,30.611,-399.52128,-399.512362,-399.511417,-399.556167,9
47964,O=CC#CC1(CN1)C#C,3.2447,83.97,-0.2599,-0.0707,0.1893,0.097919,31.789,-399.452265,-399.44312,-399.442175,-399.487325,9
47965,O=CC#CC1(CN1)C#N,2.519,77.78,-0.2849,-0.0857,0.1991,0.087657,29.705,-415.556393,-415.54762,-415.546675,-415.591179,9
47966,O=CC#CC1(CO1)C#C,2.7751,78.56,-0.2753,-0.0754,0.2,0.08498,31.042,-419.330274,-419.321203,-419.320259,-419.365493,9
47967,O=CC#CC1(CO1)C#N,2.4465,72.97,-0.2891,-0.0925,0.1966,0.074605,29.031,-435.431467,-435.422749,-435.421805,-435.466421,9
47968,C1CC1(C=O)C#CC=O,4.2732,80.97,-0.2661,-0.0633,0.2028,0.109664,31.331,-420.600484,-420.591326,-420.590382,-420.63574,9
47969,O=CC#CC1(CN1)C=O,2.9343,77.44,-0.2682,-0.0736,0.1946,0.098237,30.503,-436.636843,-436.627786,-436.626842,-436.672086,9
47970,O=CC#CC1(CO1)C=O,3.4784,72.8,-0.2776,-0.0801,0.1974,0.085185,29.813,-456.512327,-456.503339,-456.502395,-456.547719,9
47971,O=CC#CC12CC(C1)C2,3.9535,88.62,-0.2637,-0.062,0.2017,0.135847,29.775,-384.619672,-384.611426,-384.610482,-384.654898,9
47972,O=CC#CC12CC(C1)O2,3.0202,80.93,-0.2543,-0.072,0.1823,0.110925,28.924,-420.527455,-420.519374,-420.51843,-420.561422,9
47973,O=CC#CC12CN(C1)C2,2.2501,83.67,-0.2545,-0.0705,0.184,0.124275,28.919,-400.640924,-400.632795,-400.63185,-400.675979,9
47974,O=CC#CC12CC1CC2,4.6166,91.5,-0.2485,-0.0547,0.1938,0.135162,30.933,-384.644572,-384.635987,-384.635042,-384.678878,9
47975,O=CC#CC12CC1CO2,5.1759,84.28,-0.2479,-0.0647,0.1832,0.110855,29.398,-420.554376,-420.546097,-420.545153,-420.588337,9
47976,O=CC#CC12CC1OC2,3.4347,83.47,-0.2517,-0.0624,0.1893,0.110963,29.408,-420.556004,-420.54769,-420.546746,-420.590074,9
47977,O=CC#CC12CCC1N2,4.3757,86.54,-0.2607,-0.0622,0.1985,0.123676,30.04,-400.683139,-400.674704,-400.673759,-400.717422,9
47978,O=CC#CC12CCC1O2,3.3881,83.11,-0.2614,-0.0711,0.1903,0.110672,29.508,-420.562236,-420.553878,-420.552933,-420.596418,9
47979,O=CC#CC12CN1CC2,3.8421,86.72,-0.2504,-0.0648,0.1856,0.123467,30.015,-400.677866,-400.669433,-400.668489,-400.712071,9
47980,C1CC=C(C1)C#CC=O,4.5443,96.55,-0.243,-0.0736,0.1694,0.135789,30.788,-384.692564,-384.683748,-384.682804,-384.72751,9
47981,C1C=C(CO1)C#CC=O,2.5198,88.67,-0.2477,-0.0839,0.1638,0.111408,29.253,-420.60663,-420.597899,-420.596955,-420.641908,9
47982,O=CC#CC1=NCCN1,3.22,84.97,-0.2359,-0.0875,0.1484,0.113063,29.273,-416.791794,-416.783238,-416.782293,-416.826628,9
47983,C1COC(=N1)C#CC=O,4.5033,80.81,-0.2615,-0.0924,0.1691,0.100359,28.159,-436.669148,-436.660571,-436.659627,-436.705038,9
47984,O=CC#CC1C2CC1C2,3.8198,87.18,-0.2624,-0.0602,0.2022,0.135966,29.445,-384.615527,-384.607391,-384.606447,-384.649795,9
47985,O=CC#CC1C2CC1O2,1.7217,78.62,-0.2565,-0.07,0.1866,0.111089,28.515,-420.524894,-420.516823,-420.515879,-420.559422,9
47986,O=CC#CC1C2CN1C2,3.4511,83.64,-0.2465,-0.067,0.1795,0.124128,28.719,-400.636272,-400.628235,-400.627291,-400.670445,9
47987,O=CC#CC1C2CCC12,4.6455,86.78,-0.2592,-0.0557,0.2036,0.135445,30.4,-384.638848,-384.630388,-384.629444,-384.673164,9
47988,O=CC#CC1C2CCN12,2.8705,83.11,-0.2465,-0.0665,0.18,0.123684,29.584,-400.67389,-400.665566,-400.664622,-400.708106,9
47989,O=CC#CC1C2COC12,4.743,79.98,-0.2511,-0.0581,0.193,0.111214,28.847,-420.550609,-420.54239,-420.541446,-420.584806,9
47990,N=C1CC(O1)C#CC=O,1.4032,77.07,-0.2796,-0.0768,0.2028,0.099266,29.294,-436.653576,-436.644988,-436.644044,-436.688596,9
47991,C1C(CC1=O)C#CC=O,1.3056,80.41,-0.261,-0.0681,0.1929,0.109791,30.654,-420.609546,-420.600553,-420.599609,-420.645693,9
47992,O=CC#CC1CC(=O)N1,1.9823,76.27,-0.2665,-0.0746,0.1919,0.099235,29.87,-436.677644,-436.668793,-436.667849,-436.713325,9
47993,O=CC#CC1CC(=O)O1,1.6287,71.62,-0.2837,-0.0811,0.2026,0.087272,28.266,-456.557551,-456.549142,-456.548198,-456.592439,9
47994,O=CC#CC1CC1C#C,4.1462,85.91,-0.2583,-0.0595,0.1987,0.109747,32.194,-383.419447,-383.410231,-383.409286,-383.45475,9
47995,O=CC#CC1CC1C#N,5.1077,80.01,-0.2711,-0.0705,0.2006,0.099486,30.092,-399.524588,-399.515735,-399.514791,-399.55974,9
47996,O=CC#CC1NC1C#C,3.9478,81.98,-0.2636,-0.0661,0.1975,0.098205,31.304,-399.453142,-399.444054,-399.44311,-399.488542,9
47997,O=CC#CC1NC1C#N,5.2689,76.23,-0.276,-0.0779,0.198,0.087848,29.286,-415.556589,-415.547849,-415.546905,-415.591837,9
47998,O=CC#CC1OC1C#C,2.6209,77.59,-0.274,-0.0754,0.1986,0.085322,30.554,-419.333112,-419.324109,-419.323164,-419.368471,9
47999,O=CC#CC1OC1C#N,3.3849,72.08,-0.2846,-0.0885,0.1961,0.074927,28.57,-435.434407,-435.425741,-435.424796,-435.469669,9
48000,O=CC#CC1CC1C=O,3.7889,81.59,-0.2624,-0.0694,0.193,0.109858,31.037,-420.598992,-420.589836,-420.588892,-420.634608,9
48001,O=CC#CC1CN1C=O,2.1681,77.77,-0.2732,-0.079,0.1942,0.098521,29.837,-436.64594,-436.636964,-436.63602,-436.681447,9
48002,O=CC#CC1NC1C=O,3.826,77.27,-0.2652,-0.0757,0.1895,0.098286,30.242,-436.633723,-436.624674,-436.62373,-436.66944,9
48003,O=CC#CC1OC1C=O,1.9929,73.1,-0.2767,-0.0857,0.191,0.085336,29.534,-456.512051,-456.503089,-456.502145,-456.547708,9
48004,O=CC#CC1CC2CC12,4.0001,84.84,-0.2611,-0.0586,0.2025,0.135242,30.507,-384.636303,-384.627702,-384.626758,-384.671975,9
48005,O=CC#CC1CC2CN12,3.2937,81.58,-0.2496,-0.0653,0.1844,0.123577,29.638,-400.671952,-400.663564,-400.66262,-400.706461,9
48006,O=CC#CC1CC2NC12,5.4519,82.11,-0.2453,-0.0546,0.1907,0.123691,29.792,-400.673325,-400.664859,-400.663914,-400.708513,9
48007,O=CC#CC1CC2OC12,4.4356,78.25,-0.2635,-0.0607,0.2028,0.110865,29.039,-420.556534,-420.548155,-420.547211,-420.591818,9
48008,O=CC#CC1CN2CC12,2.706,81.5,-0.2525,-0.0639,0.1886,0.123674,29.556,-400.671903,-400.663482,-400.662538,-400.706893,9
48009,O=CC#CC1OC2CC12,4.5411,77.59,-0.2535,-0.0669,0.1866,0.110787,29.111,-420.547296,-420.539014,-420.53807,-420.581779,9
48010,O=CC#CC1CC=CC1,3.999,86.46,-0.2544,-0.0574,0.1971,0.135465,30.753,-384.68087,-384.672016,-384.671072,-384.719013,9
48011,O=CC#CC1CN=CO1,2.2226,74.87,-0.2702,-0.0721,0.1981,0.100496,27.95,-436.666423,-436.658074,-436.65713,-436.701423,9
48012,N=C1OCC1C#CC=O,2.8122,75.63,-0.2733,-0.0702,0.2031,0.099534,29.173,-436.651273,-436.64262,-436.641675,-436.686708,9
48013,O=CC#CC1CCC1=O,4.116,81.04,-0.2573,-0.0647,0.1926,0.110037,30.539,-420.609255,-420.600275,-420.59933,-420.644999,9
48014,O=CC#CC1CNC1=O,4.2442,77.04,-0.2629,-0.0661,0.1968,0.099655,29.667,-436.678138,-436.669311,-436.668367,-436.713535,9
48015,O=CC#CC1COC1=O,3.0535,71.27,-0.2784,-0.0764,0.202,0.087621,28.112,-456.555497,-456.547036,-456.546092,-456.590705,9
48016,O=CC#CC1NCC1=O,4.4635,77.38,-0.2623,-0.0666,0.1957,0.098613,29.772,-436.64233,-436.633534,-436.63259,-436.677653,9
48017,O=CC#CC1OCC1=O,2.9566,73.54,-0.2734,-0.0768,0.1966,0.085947,28.815,-456.52023,-456.511566,-456.510622,-456.555457,9
48018,O=CC#CC1CCC=C1,4.0674,86.9,-0.2571,-0.0567,0.2004,0.135507,30.782,-384.679983,-384.67114,-384.670196,-384.715884,9
48019,O=CC#CC1COC=N1,2.878,73.92,-0.2702,-0.0666,0.2036,0.100638,27.91,-436.665453,-436.657048,-436.656103,-436.700815,9
48020,O=CC#CC1OCC=C1,4.4187,79.3,-0.2587,-0.0627,0.1961,0.111218,29.234,-420.594294,-420.585725,-420.584781,-420.629459,9
48021,C1CCC(C1)C#CC=O,4.0798,88.98,-0.2605,-0.0561,0.2044,0.159435,32.363,-385.888762,-385.879293,-385.878349,-385.926682,9
48022,O=CC#CC1CCCO1,3.9755,81.17,-0.2646,-0.0605,0.2041,0.135522,30.651,-421.805923,-421.796976,-421.796032,-421.841868,9
48023,O=CC#CC1CCOC1,2.9816,81.47,-0.2655,-0.0626,0.2029,0.135821,30.565,-421.805967,-421.796912,-421.795968,-421.842789,9
48024,O=CC#CC1COCO1,2.2809,73.42,-0.2731,-0.0688,0.2043,0.111746,28.91,-457.726255,-457.717604,-457.71666,-457.761698,9
48025,C1COC(O1)C#CC=O,2.0944,71.91,-0.2732,-0.0717,0.2016,0.111592,28.942,-457.725215,-457.716367,-457.715423,-457.762504,9
48026,C#CC#CCC#CC=O,3.0384,91.2,-0.2587,-0.0678,0.1909,0.085412,32.146,-382.206101,-382.196485,-382.19554,-382.242565,9
48027,C(C#CC=O)C#CC#N,2.4636,83.54,-0.2831,-0.0795,0.2035,0.0752,29.917,-398.304445,-398.295212,-398.294268,-398.340758,9
48028,C(C#CC=O)C#CC=O,0.0308,81.02,-0.2785,-0.075,0.2035,0.08516,31.006,-419.371396,-419.361479,-419.360535,-419.409878,9
48029,C#CC(=O)CC#CC=O,4.7258,78.35,-0.2691,-0.0777,0.1914,0.084507,31.683,-419.374754,-419.365061,-419.364117,-419.411658,9
48030,C(C#CC=O)C(=O)C#N,0.6514,72.42,-0.2816,-0.1068,0.1748,0.073824,29.941,-435.472064,-435.462668,-435.461723,-435.508728,9
48031,C(C#CC=O)C(=O)C=O,2.9172,71.47,-0.2698,-0.1154,0.1544,0.084439,30.714,-456.550438,-456.54078,-456.539836,-456.588049,9
48032,C1CC(C1)CC#CC=O,4.1175,88.09,-0.2622,-0.057,0.2052,0.157923,33.214,-385.860841,-385.851231,-385.850287,-385.897944,9
48033,O=CC#CCC1CCO1,5.0835,81.06,-0.2572,-0.0571,0.2001,0.134054,31.518,-421.782121,-421.772694,-421.77175,-421.819034,9
48034,C1C(CO1)CC#CC=O,2.7488,80.15,-0.2581,-0.0639,0.1942,0.134198,31.319,-421.777313,-421.767846,-421.766902,-421.814817,9
48035,C1CN(C1)CC#CC=O,4.1863,85.33,-0.2318,-0.0592,0.1726,0.146156,32.153,-401.893406,-401.883998,-401.883054,-401.929651,9
48036,C1CC1CCC#CC=O,4.2055,88.9,-0.262,-0.0567,0.2054,0.157241,34.257,-385.858446,-385.848436,-385.847491,-385.895976,9
48037,O=CC#CCCC1CO1,4.3507,81.69,-0.2646,-0.0595,0.2051,0.133275,32.491,-421.780365,-421.770574,-421.76963,-421.818356,9
48038,C1CN1CCC#CC=O,4.2361,85.91,-0.2484,-0.0585,0.1899,0.145536,33.158,-401.891905,-401.882115,-401.881171,-401.928984,9
48039,C1CC1OCC#CC=O,3.8616,82.31,-0.2643,-0.0625,0.2018,0.132814,32.766,-421.768469,-421.758791,-421.757847,-421.805059,9
48040,C#CCCCC#CC=O,3.4028,87.6,-0.2656,-0.0606,0.205,0.132176,34.925,-384.637814,-384.627371,-384.626427,-384.67591,9
48041,C(CC#CC=O)CC#N,2.0438,82.17,-0.2729,-0.0685,0.2044,0.122001,32.81,-400.744969,-400.734911,-400.733967,-400.782696,9
48042,C#CCNCC#CC=O,3.7675,83.78,-0.2522,-0.0612,0.1911,0.121226,33.982,-400.67045,-400.660333,-400.659389,-400.707507,9
48043,C(C#CC=O)NCC#N,2.4591,79.26,-0.2701,-0.0718,0.1983,0.110544,32.039,-416.773783,-416.763908,-416.762963,-416.810782,9
48044,C#CCOCC#CC=O,3.5625,81.44,-0.2707,-0.0653,0.2053,0.107854,33.216,-420.542182,-420.532055,-420.53111,-420.579244,9
48045,C(C#CC=O)OCC#N,3.1437,76.02,-0.2789,-0.0743,0.2046,0.097571,31.188,-436.646217,-436.636449,-436.635505,-436.683123,9
48046,C1CC1C#CC(=O)C=O,3.4835,83.04,-0.2534,-0.098,0.1554,0.110167,30.998,-420.599902,-420.590791,-420.589847,-420.635723,9
48047,O=CC(=O)C#CC1CN1,1.9744,80.02,-0.2611,-0.1069,0.1542,0.098947,30.005,-436.636453,-436.627489,-436.626545,-436.672144,9
48048,O=CC(=O)C#CC1CO1,2.4573,74.01,-0.2653,-0.1117,0.1536,0.085923,29.307,-456.512578,-456.503684,-456.50274,-456.548404,9
48049,C#CCC#CC(=O)C=O,2.2193,76.23,-0.2626,-0.1078,0.1548,0.084725,31.71,-419.369137,-419.35957,-419.358625,-419.406362,9
48050,C(C#CC(=O)C=O)C#N,3.1419,70.51,-0.2728,-0.1193,0.1535,0.074395,29.697,-435.472751,-435.463549,-435.462605,-435.50967,9
48051,N=C(N1CC1)C(=O)C=O,1.3319,69.52,-0.2588,-0.1086,0.1502,0.110696,30.362,-453.921677,-453.9129,-453.911955,-453.956154,9
48052,C1CC1C(=O)C(=O)C=O,2.3899,68.47,-0.2448,-0.1119,0.1328,0.109414,30.864,-457.770783,-457.761681,-457.760737,-457.806364,9
48053,O=CC(=O)C(=O)C1CN1,1.2163,65.46,-0.2545,-0.1213,0.1332,0.098364,29.747,-473.808685,-473.799814,-473.79887,-473.84382,9
48054,O=CC(=O)C(=O)C1CO1,2.3255,60.75,-0.2537,-0.1244,0.1293,0.085105,29.237,-493.680757,-493.671854,-493.67091,-493.716256,9
48055,C1CN1C(=O)C(=O)C=O,3.3048,65.69,-0.249,-0.1079,0.1411,0.098006,29.823,-473.816791,-473.807847,-473.806903,-473.851844,9
48056,C#CCC(=O)C(=O)C=O,1.8317,66.43,-0.2525,-0.1218,0.1307,0.083573,31.798,-456.540887,-456.531312,-456.530368,-456.576911,9
48057,C#CC(C#C)C(=O)C=O,0.5365,71.21,-0.2565,-0.1068,0.1497,0.083746,32.65,-419.357399,-419.347933,-419.346989,-419.392499,9
48058,O=CC(=O)C(C#C)C#N,3.1575,66.0,-0.278,-0.1253,0.1527,0.073367,30.595,-435.46056,-435.451456,-435.450511,-435.495574,9
48059,C#CC1(CC1)C(=O)C=O,1.7189,73.8,-0.245,-0.0939,0.151,0.108819,32.288,-420.592931,-420.583883,-420.582939,-420.627934,9
48060,C1CC1(C#N)C(=O)C=O,3.8321,68.65,-0.2682,-0.1128,0.1554,0.098688,30.078,-436.698856,-436.690203,-436.689259,-436.734374,9
48061,O=CC(=O)C1(CN1)C#C,0.5863,70.12,-0.2587,-0.1044,0.1543,0.09768,31.224,-436.6303,-436.621463,-436.620519,-436.664483,9
48062,O=CC(=O)C1(CN1)C#N,4.1235,65.02,-0.2817,-0.1231,0.1586,0.087422,29.113,-452.734044,-452.725605,-452.724661,-452.767924,9
48063,O=CC(=O)C1(CO1)C#C,1.9783,65.97,-0.2565,-0.1094,0.1471,0.084471,30.734,-456.503027,-456.494115,-456.493171,-456.537696,9
48064,O=CC(=O)C1(CO1)C#N,3.3039,60.72,-0.279,-0.129,0.15,0.074159,28.652,-472.604384,-472.595879,-472.594935,-472.639009,9
48065,C1CC1(C=O)C(=O)C=O,3.0864,67.59,-0.2537,-0.0903,0.1634,0.108982,31.049,-457.774119,-457.765112,-457.764167,-457.808623,9
48066,O=CC(=O)C1(CN1)C=O,2.5262,64.57,-0.2586,-0.0988,0.1598,0.097657,30.167,-473.809155,-473.80028,-473.799336,-473.843799,9
48067,O=CC(=O)C1(CO1)C=O,2.1174,60.16,-0.2618,-0.113,0.1488,0.084643,29.564,-493.684924,-493.676107,-493.675163,-493.719371,9
48068,O=CC(=O)C12CC(C1)C2,4.3703,74.4,-0.243,-0.0948,0.1482,0.134915,29.663,-421.783502,-421.775335,-421.774391,-421.817743,9
48069,O=CC(=O)C12CC(C1)N2,1.7535,70.39,-0.2488,-0.1035,0.1452,0.12371,28.933,-437.822536,-437.814613,-437.813669,-437.855813,9
48070,O=CC(=O)C12CC(C1)O2,1.9798,66.63,-0.2524,-0.104,0.1484,0.11022,28.721,-457.69683,-457.688849,-457.687905,-457.730287,9
48071,O=CC(=O)C12CN(C1)C2,0.5787,69.77,-0.2307,-0.1051,0.1257,0.123605,28.761,-437.811672,-437.803726,-437.802782,-437.845223,9
48072,O=CC(=O)C12CC1CC2,1.9669,75.41,-0.2439,-0.0896,0.1543,0.134826,30.488,-421.818339,-421.81002,-421.809076,-421.852014,9
48073,O=CC(=O)C12CC1CO2,2.8364,68.56,-0.2433,-0.0938,0.1495,0.110173,29.117,-457.72651,-457.718324,-457.71738,-457.760562,9
48074,O=CC(=O)C12CC1OC2,0.6531,68.23,-0.2499,-0.0984,0.1514,0.110623,28.988,-457.731272,-457.723225,-457.722281,-457.764616,9
48075,O=CC(=O)C12CCC1N2,2.6784,70.98,-0.2431,-0.0846,0.1585,0.123164,29.782,-437.857627,-437.849399,-437.848455,-437.890999,9
48076,O=CC(=O)C12CCC1O2,2.1475,68.16,-0.2563,-0.1024,0.1539,0.110265,29.098,-457.733539,-457.725387,-457.724443,-457.767409,9
48077,O=CC(=O)C12CN1CC2,2.1688,71.61,-0.2475,-0.0993,0.1482,0.123111,29.579,-437.850411,-437.842248,-437.841303,-437.883937,9
48078,C1CC=C(C1)C(=O)C=O,2.2889,78.23,-0.2465,-0.0982,0.1483,0.135338,30.417,-421.862474,-421.853935,-421.852991,-421.896656,9
48079,C1C=C(CO1)C(=O)C=O,1.3601,71.52,-0.2485,-0.1098,0.1386,0.111065,28.829,-457.777638,-457.769283,-457.768339,-457.811763,9
48080,C1CNC=C1C(=O)C=O,4.9051,79.33,-0.2088,-0.0747,0.1341,0.124505,30.039,-437.918455,-437.909996,-437.909051,-437.952223,9
48081,O=CC(=O)C1=NCCN1,4.8002,70.99,-0.2419,-0.1084,0.1335,0.112664,29.009,-453.965254,-453.956918,-453.955973,-453.999225,9
48082,C1COC(=N1)C(=O)C=O,2.8094,65.92,-0.2571,-0.1058,0.1514,0.099777,27.954,-473.838754,-473.830401,-473.829457,-473.873274,9
48083,N=C(C=O)N1C2CC1C2,3.4463,76.09,-0.2367,-0.0621,0.1746,0.136252,29.18,-417.941246,-417.933539,-417.932595,-417.973876,9
48084,O=CC(=O)C1C2CC1C2,1.4037,74.11,-0.2459,-0.095,0.1509,0.135443,29.115,-421.786526,-421.778631,-421.777686,-421.820098,9
48085,O=CC(=O)C1C2CC1O2,1.0717,66.62,-0.2462,-0.1052,0.141,0.110579,28.2,-457.695676,-457.687846,-457.686901,-457.729481,9
48086,O=CC(=O)C1C2CN1C2,1.9572,70.69,-0.2466,-0.1028,0.1438,0.123777,28.37,-437.806299,-437.798507,-437.797563,-437.839689,9
48087,O=CC(=O)N1C2CC1C2,2.9985,72.0,-0.2409,-0.0738,0.1671,0.123735,28.522,-437.839202,-437.83144,-437.830496,-437.872141,9
48088,N=C(C=O)N1C2CCC12,3.3091,77.05,-0.2376,-0.0644,0.1733,0.135593,30.137,-417.966506,-417.958364,-417.95742,-417.999683,9
48089,O=CC(=O)C1C2CCC12,1.8722,74.69,-0.24,-0.0905,0.1494,0.135214,29.958,-421.812912,-421.804788,-421.803844,-421.846382,9
48090,O=CC(=O)C1C2CCN12,1.8501,72.4,-0.2473,-0.1,0.1473,0.123439,29.139,-437.846487,-437.838505,-437.837561,-437.879771,9
48091,O=CC(=O)C1C2COC12,2.4293,68.61,-0.2414,-0.0918,0.1496,0.111052,28.383,-457.726179,-457.718318,-457.717374,-457.759385,9
48092,O=CC(=O)N1C2CCC12,2.7732,73.01,-0.2485,-0.0773,0.1712,0.123116,29.421,-437.863146,-437.854971,-437.854027,-437.896622,9
48093,N=C(C=O)N1CC(=O)C1,1.2932,70.41,-0.2485,-0.0705,0.178,0.110831,29.863,-453.947022,-453.938501,-453.937556,-453.981225,9
48094,N=C1CC(O1)C(=O)C=O,1.8478,64.7,-0.2631,-0.1136,0.1495,0.098706,28.947,-473.827259,-473.81887,-473.817926,-473.861828,9
48095,C1C(CC1=O)C(=O)C=O,1.691,68.19,-0.2569,-0.1075,0.1493,0.10952,30.126,-457.785736,-457.77707,-457.776126,-457.820924,9
48096,O=CC(=O)C1CC(=O)N1,2.8038,63.96,-0.2583,-0.1126,0.1457,0.098765,29.484,-473.85351,-473.844958,-473.844014,-473.888107,9
48097,O=CC(=O)C1CC(=O)O1,3.3819,59.89,-0.272,-0.1193,0.1527,0.086731,27.902,-493.731233,-493.723007,-493.722063,-493.765946,9
48098,C1C(=O)CN1C(=O)C=O,0.3757,65.54,-0.2581,-0.0853,0.1727,0.098456,29.141,-473.846916,-473.838429,-473.837485,-473.881237,9
48099,N=C(C=O)N1CC1C#C,2.7708,74.68,-0.2552,-0.0687,0.1865,0.110418,31.414,-416.747535,-416.738797,-416.737853,-416.781403,9
48100,N=C(C=O)N1CC1C#N,3.0187,69.53,-0.2744,-0.0828,0.1916,0.099942,29.438,-432.85033,-432.84192,-432.840976,-432.884073,9
48101,O=CC(=O)C1CC1C#C,1.4478,74.54,-0.2502,-0.0955,0.1547,0.109478,31.69,-420.596547,-420.587658,-420.586713,-420.630901,9
48102,O=CC(=O)C1CC1C#N,4.0931,68.52,-0.267,-0.1105,0.1565,0.099215,29.581,-436.701652,-436.693125,-436.692181,-436.735882,9
48103,O=CC(=O)C1NC1C#C,3.0008,69.29,-0.2414,-0.0809,0.1605,0.097257,31.213,-436.623619,-436.614617,-436.613673,-436.658711,9
48104,O=CC(=O)C1NC1C#N,4.6195,65.12,-0.2666,-0.1152,0.1514,0.087542,28.837,-452.731293,-452.722855,-452.721911,-452.765605,9
48105,O=CC(=O)C1OC1C#C,1.6705,66.69,-0.2589,-0.1088,0.1501,0.084969,30.116,-456.507013,-456.498297,-456.497353,-456.541475,9
48106,O=CC(=O)C1OC1C#N,3.3232,61.03,-0.2757,-0.1249,0.1509,0.074553,28.15,-472.608138,-472.599753,-472.598809,-472.642495,9
48107,O=CC(=O)N1CC1C#C,2.079,70.82,-0.2526,-0.0847,0.1679,0.097793,30.761,-436.641253,-436.632467,-436.631523,-436.675407,9
48108,O=CC(=O)N1CC1C#N,3.6532,65.47,-0.2705,-0.1001,0.1705,0.087412,28.743,-452.743917,-452.735481,-452.734537,-452.777892,9
48109,N=C(C=O)N1CC2CC12,3.5362,75.96,-0.2302,-0.0594,0.1708,0.136105,29.943,-417.973791,-417.965734,-417.964789,-418.006895,9
48110,O=CC(=O)C1CC2CC12,1.4633,72.61,-0.2416,-0.0928,0.1488,0.134743,30.194,-421.809328,-421.801032,-421.800088,-421.843251,9
48111,O=CC(=O)C1CC2CN12,1.8427,69.85,-0.2474,-0.1021,0.1453,0.123235,29.302,-437.844678,-437.836566,-437.835622,-437.878335,9
48112,O=CC(=O)C1CC2NC12,2.6509,69.14,-0.2339,-0.0901,0.1437,0.123136,29.471,-437.84674,-437.838589,-437.837645,-437.880435,9
48113,O=CC(=O)C1CC2OC12,2.329,65.31,-0.2496,-0.0971,0.1525,0.110306,28.712,-457.729773,-457.721703,-457.720759,-457.763487,9
48114,O=CC(=O)C1CN2CC12,0.4641,69.33,-0.2408,-0.1008,0.14,0.123198,29.21,-437.847072,-437.838925,-437.837981,-437.881028,9
48115,O=CC(=O)C1OC2CC12,2.0864,65.92,-0.2483,-0.1008,0.1475,0.110288,28.765,-457.722096,-457.714057,-457.713113,-457.755766,9
48116,O=CC(=O)N1CC2CC12,3.1212,72.58,-0.2404,-0.0711,0.1694,0.123587,29.301,-437.873324,-437.865206,-437.864262,-437.906853,9
48117,N=C(C=O)N1CC=CC1,3.5503,76.97,-0.2273,-0.0558,0.1715,0.136645,30.06,-418.022218,-418.013979,-418.013034,-418.05558,9
48118,O=CC(=O)C1CC=CC1,1.0962,74.19,-0.246,-0.0945,0.1515,0.135144,30.304,-421.856233,-421.847725,-421.846781,-421.890722,9
48119,O=CC(=O)C1CN=CO1,1.0398,62.98,-0.2549,-0.1095,0.1454,0.100077,27.548,-473.84173,-473.833674,-473.83273,-473.875744,9
48120,C1C=CCN1C(=O)C=O,2.9112,72.32,-0.2447,-0.0718,0.1728,0.124245,29.295,-437.924047,-437.915861,-437.914917,-437.957484,9
48121,N=C(C=O)N1CCC1=N,4.466,76.07,-0.254,-0.0757,0.1783,0.123656,30.53,-434.060219,-434.051596,-434.050652,-434.094544,9
48122,N=C(C=O)N1CCC1=O,4.9131,70.76,-0.2652,-0.0736,0.1917,0.111822,29.428,-453.969927,-453.961523,-453.960579,-454.003829,9
48123,N=C1CCN1C(=O)C=O,1.8986,70.77,-0.2653,-0.0961,0.1692,0.112072,29.37,-453.970265,-453.961927,-453.960983,-454.003923,9
48124,N=C1OCC1C(=O)C=O,2.0001,64.29,-0.2638,-0.1065,0.1572,0.099248,28.686,-473.828231,-473.819906,-473.818962,-473.862481,9
48125,O=CC(=O)C1CNC1=O,3.5806,64.85,-0.2577,-0.1015,0.1562,0.099304,29.225,-473.85477,-473.846224,-473.84528,-473.889261,9
48126,C1CN(C1=O)C(=O)C=O,4.8679,66.23,-0.2628,-0.0935,0.1693,0.099488,28.706,-473.868041,-473.859693,-473.858749,-473.901966,9
48127,N=C(C=O)N1CCC=C1,3.3235,81.51,-0.206,-0.0626,0.1434,0.136943,30.169,-418.027338,-418.019009,-418.018065,-418.061007,9
48128,N=C(C=O)N1CCN=C1,3.6418,75.42,-0.2422,-0.0722,0.1701,0.125019,29.228,-434.075602,-434.06727,-434.066325,-434.109661,9
48129,O=CC(=O)C1CCC=C1,1.2244,74.65,-0.2378,-0.0945,0.1433,0.135231,30.31,-421.856245,-421.847767,-421.846823,-421.890444,9
48130,O=CC(=O)C1COC=N1,1.4573,63.02,-0.2508,-0.1008,0.1501,0.100364,27.469,-473.842713,-473.834664,-473.83372,-473.876737,9
48131,O=CC(=O)C1OCC=C1,1.8339,67.98,-0.2349,-0.0994,0.1355,0.110698,28.898,-457.771012,-457.762726,-457.761782,-457.805064,9
48132,C1CN(C=C1)C(=O)C=O,2.6788,77.62,-0.2195,-0.0776,0.1419,0.124488,29.383,-437.92875,-437.920474,-437.91953,-437.96247,9
48133,C1CN(C=N1)C(=O)C=O,1.2978,71.24,-0.2532,-0.0923,0.1609,0.113169,28.212,-453.987085,-453.978959,-453.978015,-454.020758,9
48134,N=C(C=O)N1CCCC1,3.8022,79.41,-0.2252,-0.0534,0.1719,0.1609,31.563,-419.230786,-419.222128,-419.221184,-419.264728,9
48135,C1CCC(C1)C(=O)C=O,1.3382,76.19,-0.2482,-0.0924,0.1559,0.15919,31.838,-423.063817,-423.054913,-423.053969,-423.099015,9
48136,O=CC(=O)C1CCCO1,1.9546,69.04,-0.2408,-0.097,0.1438,0.135085,30.298,-458.981263,-458.972586,-458.971641,-459.01616,9
48137,O=CC(=O)C1CCOC1,0.9214,68.95,-0.2552,-0.1008,0.1544,0.135431,30.106,-458.981092,-458.97244,-458.971496,-459.016161,9
48138,O=CC(=O)C1COCO1,0.6492,61.76,-0.2534,-0.1067,0.1467,0.111199,28.579,-494.901206,-494.892781,-494.891837,-494.935907,9
48139,C1COC(O1)C(=O)C=O,1.9475,62.16,-0.2417,-0.1017,0.1399,0.111096,28.761,-494.900231,-494.891771,-494.890827,-494.934755,9
48140,C1CCN(C1)C(=O)C=O,3.1753,74.64,-0.244,-0.0691,0.1749,0.148438,30.827,-439.13282,-439.1242,-439.123256,-439.166913,9
48141,C#CC#CCC(=O)C=O,0.5506,82.33,-0.249,-0.1077,0.1413,0.084615,31.883,-419.384908,-419.375535,-419.374591,-419.420549,9
48142,C(C#CC#N)C(=O)C=O,4.5271,74.72,-0.2767,-0.1219,0.1548,0.074429,29.633,-435.483972,-435.474987,-435.474042,-435.519496,9
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48354,C1CC1(C=O)C(=O)C#N,2.7207,69.13,-0.2774,-0.0996,0.1778,0.098672,30.165,-436.701813,-436.693173,-436.692229,-436.735951,9
48355,O=CC1(CN1)C(=O)C#C,2.6404,70.19,-0.2642,-0.0727,0.1915,0.098234,30.838,-436.640328,-436.631589,-436.630645,-436.674407,9
48356,O=CC1(CN1)C(=O)C#N,2.7865,65.08,-0.2873,-0.101,0.1863,0.087495,29.139,-452.738888,-452.730413,-452.729468,-452.772822,9
48357,O=CC1(CO1)C(=O)C#C,3.181,66.67,-0.2624,-0.083,0.1794,0.084878,30.379,-456.512577,-456.503793,-456.502849,-456.54683,9
48358,O=CC1(CO1)C(=O)C#N,4.4379,61.56,-0.2875,-0.107,0.1804,0.074062,28.616,-472.606876,-472.598357,-472.597412,-472.641522,9
48359,C1CC(C1)C2(CC2)C=O,2.8078,83.38,-0.2461,-0.0217,0.2244,0.182217,33.669,-387.079817,-387.070911,-387.069967,-387.1138,9
48360,O=CC1(CC1)C1CCO1,2.7801,75.87,-0.2476,-0.0255,0.2222,0.158248,31.978,-423.004359,-422.995539,-422.994595,-423.038656,9
48361,C1CC1(C=O)C2COC2,3.2102,75.5,-0.2505,-0.0275,0.2231,0.158669,31.711,-422.997373,-422.988771,-422.987826,-423.0311,9
48362,C1CN(C1)C2(CC2)C=O,3.2605,80.21,-0.2171,-0.0195,0.1976,0.170204,32.857,-403.11651,-403.107709,-403.106764,-403.150407,9
48363,O=CC1(CN1)C1CCC1,2.1178,79.69,-0.2564,-0.0352,0.2212,0.171307,32.496,-403.123864,-403.115172,-403.114228,-403.157649,9
48364,O=CC1(CN1)C1CCO1,1.8241,72.59,-0.251,-0.0374,0.2136,0.147374,30.858,-439.044931,-439.036363,-439.035418,-439.078999,9
48365,O=CC1(CN1)C1COC1,2.3521,72.07,-0.2484,-0.0447,0.2037,0.147407,30.732,-439.039511,-439.030968,-439.030024,-439.07353,9
48366,O=CC1(CO1)C1CCC1,2.1557,75.99,-0.2563,-0.0363,0.22,0.158105,32.016,-423.003168,-422.994483,-422.993539,-423.037184,9
48367,O=CC1(CO1)C1CCO1,3.6754,68.75,-0.2503,-0.0372,0.2131,0.134149,30.31,-458.921412,-458.912897,-458.911952,-458.95544,9
48368,O=CC1(CO1)C1COC1,3.0297,68.4,-0.2502,-0.0466,0.2035,0.13426,30.22,-458.918966,-458.910442,-458.909498,-458.953119,9
48369,O=CC1(CC1C#C)C#C,2.1818,81.49,-0.2476,-0.0395,0.2081,0.108412,33.558,-383.416876,-383.407747,-383.406802,-383.450611,9
48370,O=CC1(CC1C#C)C#N,2.4097,75.56,-0.2721,-0.0588,0.2133,0.098217,31.361,-399.521432,-399.512695,-399.511751,-399.554948,9
48371,O=CC1(CC1C#N)C#C,5.3276,75.23,-0.2736,-0.0569,0.2166,0.098136,31.416,-399.521374,-399.512606,-399.511662,-399.554982,9
48372,O=CC1(CC1C#N)C#N,2.6673,69.47,-0.2979,-0.0769,0.221,0.087832,29.328,-415.623629,-415.615229,-415.614285,-415.657015,9
48373,O=CC1(NC1C#C)C#C,2.9218,77.62,-0.251,-0.0384,0.2125,0.097066,32.578,-399.452291,-399.443317,-399.442373,-399.486127,9
48374,O=CC1(NC1C#C)C#N,4.5036,71.81,-0.2754,-0.0589,0.2165,0.086657,30.536,-415.554892,-415.546255,-415.545311,-415.588577,9
48375,O=CC1(NC1C#N)C#C,4.8027,71.74,-0.2731,-0.0558,0.2172,0.086621,30.568,-415.555015,-415.546377,-415.545433,-415.588698,9
48376,O=CC1(NC1C#N)C#N,3.1883,66.08,-0.2967,-0.0771,0.2197,0.076117,28.621,-431.655175,-431.646853,-431.645909,-431.688713,9
48377,O=CC1(OC1C#C)C#C,3.1002,74.22,-0.2615,-0.0566,0.2049,0.083882,31.901,-419.327555,-419.318607,-419.317663,-419.361375,9
48378,O=CC1(OC1C#C)C#N,2.972,68.5,-0.2857,-0.0784,0.2073,0.073491,29.875,-435.428598,-435.420004,-435.41906,-435.462199,9
48379,O=CC1(OC1C#N)C#C,3.3684,68.14,-0.2845,-0.0711,0.2134,0.073604,29.874,-435.430809,-435.422244,-435.4213,-435.464475,9
48380,O=CC1(OC1C#N)C#N,1.9347,62.47,-0.3085,-0.0936,0.2149,0.063086,27.972,-451.529055,-451.520797,-451.519853,-451.562573,9
48381,O=CC1(CC1C#C)C=O,2.8949,75.02,-0.2541,-0.0473,0.2069,0.108788,32.137,-420.596689,-420.587688,-420.586744,-420.630656,9
48382,O=CC1(CC1C#N)C=O,4.6359,68.89,-0.2711,-0.0652,0.206,0.098415,30.091,-436.699958,-436.691287,-436.690343,-436.733838,9
48383,O=CC1(NC1C#C)C=O,1.9085,71.64,-0.2623,-0.0636,0.1987,0.09764,31.095,-436.637016,-436.62822,-436.627276,-436.670872,9
48384,O=CC1(NC1C#N)C=O,2.3611,65.44,-0.2797,-0.0829,0.1969,0.087121,29.154,-452.738669,-452.730179,-452.729234,-452.772444,9
48385,O=CC1(OC1C#C)C=O,2.5756,67.94,-0.2604,-0.0723,0.1881,0.084138,30.673,-456.506896,-456.498049,-456.497105,-456.540866,9
48386,O=CC1(OC1C#N)C=O,3.8902,61.92,-0.2792,-0.0928,0.1864,0.073649,28.754,-472.606273,-472.597738,-472.596794,-472.640138,9
48387,O=CC1(CC2CC12)C#C,2.3863,78.8,-0.243,-0.0295,0.2135,0.133987,31.964,-384.63087,-384.62245,-384.621506,-384.66389,9
48388,O=CC1(CC2CC12)C#N,3.2114,73.26,-0.2653,-0.0502,0.2151,0.123777,29.842,-400.736685,-400.728645,-400.7277,-400.769459,9
48389,O=CC1(CC2CN12)C#C,1.3947,75.89,-0.251,-0.0446,0.2064,0.122075,31.2,-400.665164,-400.656835,-400.655891,-400.698208,9
48390,O=CC1(CC2CN12)C#N,3.4687,70.16,-0.2721,-0.0671,0.205,0.11176,29.164,-416.768992,-416.761028,-416.760084,-416.80178,9
48391,O=CC1(CC2NC12)C#C,3.8576,75.56,-0.2352,-0.0244,0.2109,0.122208,31.324,-400.667501,-400.659104,-400.658159,-400.700729,9
48392,O=CC1(CC2NC12)C#N,5.8432,69.86,-0.2522,-0.0434,0.2088,0.112129,29.188,-416.772335,-416.764374,-416.76343,-416.805195,9
48393,O=CC1(CC2OC12)C#C,3.397,71.68,-0.2497,-0.0331,0.2165,0.109394,30.571,-420.550903,-420.542608,-420.541664,-420.584113,9
48394,O=CC1(CC2OC12)C#N,2.4597,66.38,-0.2728,-0.0541,0.2188,0.099106,28.493,-436.655335,-436.647413,-436.646469,-436.688304,9
48395,O=CC1(CN2CC12)C#C,1.8132,75.25,-0.2418,-0.0395,0.2023,0.122305,31.02,-400.665907,-400.6576,-400.656656,-400.698958,9
48396,O=CC1(CN2CC12)C#N,2.5876,69.77,-0.2623,-0.061,0.2013,0.111991,28.962,-416.770252,-416.762303,-416.761359,-416.803084,9
48397,O=CC1(NC2CC12)C#C,3.0999,75.48,-0.2318,-0.0336,0.1981,0.122173,31.452,-400.661384,-400.653,-400.652056,-400.694496,9
48398,O=CC1(NC2CC12)C#N,5.0118,69.82,-0.2556,-0.0521,0.2035,0.111799,29.496,-416.765101,-416.757063,-416.756118,-416.798157,9
48399,O=CC1(OC2CC12)C#C,3.5038,71.84,-0.2525,-0.0386,0.214,0.109286,30.582,-420.540866,-420.532667,-420.531723,-420.573725,9
48400,O=CC1(OC2CC12)C#N,3.8999,66.41,-0.2755,-0.0608,0.2147,0.098896,28.582,-436.643828,-436.635982,-436.635038,-436.676453,9
48401,O=CC1(CC2CC12)C=O,3.6566,72.68,-0.2463,-0.0368,0.2095,0.134129,30.664,-421.808871,-421.800467,-421.799523,-421.84251,9
48402,O=CC1(CC2CN12)C=O,3.1881,69.04,-0.2536,-0.0489,0.2047,0.122173,30.016,-437.843829,-437.835502,-437.834558,-437.877311,9
48403,O=CC1(CC2NC12)C=O,2.928,69.79,-0.2443,-0.0498,0.1945,0.122484,29.973,-437.846841,-437.838504,-437.83756,-437.88054,9
48404,O=CC1(CC2OC12)C=O,1.9704,65.62,-0.2549,-0.0518,0.2031,0.109506,29.358,-457.728377,-457.72,-457.719056,-457.762811,9
48405,O=CC1(CN2CC12)C=O,2.1383,69.11,-0.2512,-0.0458,0.2054,0.122516,29.716,-437.843563,-437.835286,-437.834342,-437.877188,9
48406,O=CC1(NC2CC12)C=O,2.2237,69.59,-0.2396,-0.0568,0.1828,0.122577,30.012,-437.844116,-437.835916,-437.834972,-437.877272,9
48407,O=CC1(OC2CC12)C=O,2.9791,66.2,-0.2504,-0.06,0.1904,0.109327,29.422,-457.72143,-457.713256,-457.712312,-457.754637,9
48408,C1CC1OC2(CC2)C=O,2.479,76.79,-0.2434,-0.0272,0.2162,0.156559,33.514,-422.994267,-422.985211,-422.984267,-423.028839,9
48409,C1CC1CC2(CC2)C=O,2.7143,83.22,-0.2481,-0.0215,0.2266,0.181359,34.678,-387.077654,-387.068337,-387.067393,-387.112483,9
48410,O=CC1(CC2CC2)CN1,2.106,80.23,-0.2563,-0.0333,0.223,0.170437,33.544,-403.12086,-403.111796,-403.110852,-403.155378,9
48411,O=CC1(CC2CC2)CO1,2.0434,76.36,-0.2566,-0.0366,0.22,0.157364,33.037,-422.999669,-422.99067,-422.989726,-423.034038,9
48412,O=CC1(CC2CO2)CC1,4.1703,76.45,-0.2446,-0.0198,0.2248,0.157429,32.957,-423.00139,-422.992318,-422.991374,-423.036071,9
48413,O=CC1(CC2CO2)CN1,1.4544,72.76,-0.2608,-0.0425,0.2182,0.14645,31.806,-439.042397,-439.033558,-439.032613,-439.076917,9
48414,O=CC1(CC2CO2)CO1,2.6352,68.93,-0.2629,-0.0453,0.2176,0.133326,31.332,-458.921486,-458.912709,-458.911765,-458.955852,9
48415,C1CC1(CN2CC2)C=O,3.6252,80.59,-0.2366,-0.0167,0.2199,0.169628,33.614,-403.112733,-403.103588,-403.102644,-403.147291,9
48416,O=CC1(CN2CC2)CN1,2.591,77.35,-0.2405,-0.0303,0.2102,0.158823,32.444,-419.155464,-419.146599,-419.145655,-419.18968,9
48417,O=CC1(CN2CC2)CO1,2.9661,73.51,-0.2384,-0.033,0.2054,0.145341,32.045,-439.030913,-439.022026,-439.021082,-439.065299,9
48418,O=CC1(CC=CC1)C#C,2.1779,79.73,-0.2497,-0.0299,0.2198,0.134309,32.025,-384.674875,-384.666319,-384.665375,-384.708358,9
48419,O=CC1(CC=CC1)C#N,3.312,74.23,-0.266,-0.0505,0.2155,0.124065,29.94,-400.780905,-400.772706,-400.771762,-400.814199,9
48420,O=CC1(CN=CN1)C#C,1.9189,72.73,-0.2395,-0.0455,0.1939,0.11171,30.342,-416.78415,-416.775886,-416.774941,-416.817257,9
48421,O=CC1(CN=CN1)C#N,1.8251,67.42,-0.2596,-0.0666,0.193,0.101296,28.373,-432.887798,-432.879863,-432.878918,-432.920736,9
48422,O=CC1(CN=CO1)C#C,2.4484,68.79,-0.2608,-0.0543,0.2065,0.098949,29.398,-436.660814,-436.652589,-436.651645,-436.694321,9
48423,O=CC1(CN=CO1)C#N,2.1484,63.35,-0.2837,-0.0772,0.2065,0.088495,27.425,-452.761993,-452.7541,-452.753156,-452.795405,9
48424,C1C=CCC1(C=O)C=O,3.5547,73.72,-0.2544,-0.0358,0.2186,0.134296,30.745,-421.853111,-421.844549,-421.843604,-421.887335,9
48425,O=CC1(CN=CN1)C=O,1.3771,67.31,-0.2468,-0.0583,0.1885,0.111612,29.222,-453.96505,-453.956694,-453.95575,-453.999092,9
48426,C1C(OC=N1)(C=O)C=O,1.2686,63.53,-0.2605,-0.0664,0.1941,0.09891,28.219,-473.839945,-473.831755,-473.830811,-473.873754,9
48427,C#CCNC1(CC1)C=O,2.9969,78.02,-0.2324,-0.0222,0.2102,0.145028,34.84,-401.894046,-401.884506,-401.883562,-401.929341,9
48428,C1CC1(C=O)NCC#N,3.2563,73.45,-0.2465,-0.0296,0.2169,0.134936,32.686,-418.001869,-417.992873,-417.991929,-418.036162,9
48429,C#CCOC1(CC1)C=O,2.2759,74.77,-0.2499,-0.0307,0.2192,0.132051,33.815,-421.7698,-421.760442,-421.759498,-421.804823,9
48430,C1CC1(C=O)OCC#N,2.6824,70.19,-0.2632,-0.0374,0.2258,0.122056,31.656,-437.877203,-437.86835,-437.867406,-437.91158,9
48431,C#CCCC1(CC1)C=O,2.1748,82.73,-0.2542,-0.028,0.2262,0.156403,35.293,-385.858707,-385.849009,-385.848065,-385.893876,9
48432,O=CC1(CCC#C)CN1,1.7595,79.48,-0.2585,-0.0423,0.2162,0.145431,34.17,-401.900936,-401.891461,-401.890517,-401.935939,9
48433,O=CC1(CCC#C)CO1,2.4315,75.45,-0.2618,-0.0442,0.2176,0.132299,33.716,-421.779692,-421.770235,-421.769291,-421.814774,9
48434,C1CC1(CCC#N)C=O,5.6157,77.77,-0.2667,-0.034,0.2328,0.146377,33.153,-401.969669,-401.960439,-401.959495,-402.004365,9
48435,O=CC1(CCC#N)CN1,3.179,74.27,-0.2775,-0.054,0.2235,0.135216,32.051,-418.008883,-417.999783,-417.998839,-418.04373,9
48436,O=CC1(CCC#N)CO1,4.9132,70.35,-0.2769,-0.0567,0.2202,0.122105,31.589,-437.887795,-437.878717,-437.877772,-437.922703,9
48437,C1CC(C1)(C=O)C2CC2,2.523,82.64,-0.2492,-0.0241,0.2251,0.181774,33.896,-387.073661,-387.064554,-387.06361,-387.108679,9
48438,O=CC1(CCC1)C1CO1,1.7693,75.4,-0.2551,-0.0296,0.2254,0.158021,32.092,-422.998795,-422.990025,-422.989081,-423.032928,9
48439,C1CC(C1)(C=O)N2CC2,1.8072,80.24,-0.2174,-0.025,0.1924,0.170074,33.045,-403.108043,-403.099292,-403.098348,-403.141627,9
48440,O=CC1(CCO1)C1CC1,3.4593,75.59,-0.2391,-0.0234,0.2157,0.157804,32.266,-422.998249,-422.989396,-422.988452,-423.032588,9
48441,O=CC1(CCO1)C1CN1,3.9513,71.79,-0.2468,-0.0319,0.2149,0.146794,31.195,-439.037792,-439.029111,-439.028167,-439.072009,9
48442,O=CC1(CCO1)C1CO1,3.2462,68.25,-0.2447,-0.0346,0.2101,0.133883,30.589,-458.91921,-458.910565,-458.909621,-458.953571,9
48443,C1CC1C2(COC2)C=O,2.9216,75.11,-0.2543,-0.0361,0.2182,0.157982,32.062,-422.990159,-422.98124,-422.980296,-423.025202,9
48444,O=CC1(COC1)C1CN1,2.4606,71.82,-0.2573,-0.0384,0.2189,0.146881,31.038,-439.03031,-439.021588,-439.020644,-439.065057,9
48445,O=CC1(COC1)C1CO1,3.0629,68.29,-0.2573,-0.0414,0.2159,0.13417,30.281,-458.912967,-458.904383,-458.903439,-458.947251,9
48446,C1CN1C2(COC2)C=O,0.5716,72.6,-0.2285,-0.0367,0.1918,0.146443,31.125,-439.024094,-439.015586,-439.014642,-439.057693,9
48447,N=C1NCC1(C=O)C#N,4.49,69.28,-0.2629,-0.0569,0.206,0.099935,30.159,-432.86958,-432.860962,-432.860018,-432.903356,9
48448,N=C1OCC1(C=O)C#C,2.0618,70.02,-0.2658,-0.0498,0.216,0.098396,30.458,-436.64619,-436.637646,-436.636701,-436.679865,9
48449,N=C1OCC1(C=O)C#N,2.329,64.92,-0.2925,-0.0703,0.2222,0.087987,28.455,-452.748485,-452.740298,-452.739354,-452.781915,9
48450,O=CC1(CCC1=O)C#C,1.9427,74.03,-0.2481,-0.057,0.1911,0.109015,31.837,-420.605652,-420.596802,-420.595858,-420.639583,9
48451,O=CC1(CCC1=O)C#N,3.3865,68.79,-0.2761,-0.0757,0.2004,0.098719,29.759,-436.709561,-436.701078,-436.700133,-436.743285,9
48452,O=CC1(CNC1=O)C#C,3.0219,70.37,-0.2527,-0.0451,0.2076,0.09847,31.047,-436.673411,-436.664641,-436.663697,-436.707277,9
48453,O=CC1(COC1=O)C#C,3.3503,65.49,-0.2704,-0.0603,0.2102,0.086483,29.397,-456.550147,-456.541769,-456.540825,-456.58372,9
48454,O=CC1(COC1=O)C#N,2.39,60.57,-0.3001,-0.0811,0.219,0.076101,27.388,-472.651231,-472.643218,-472.642274,-472.684541,9
48455,O=CC1(NCC1=O)C#C,4.1178,70.57,-0.2482,-0.0605,0.1877,0.097368,31.185,-436.637983,-436.629162,-436.628218,-436.672079,9
48456,O=CC1(NCC1=O)C#N,5.3193,65.45,-0.2733,-0.08,0.1934,0.086983,29.187,-452.74073,-452.732273,-452.731329,-452.774558,9
48457,O=CC1(OCC1=O)C#C,2.7581,67.12,-0.2577,-0.0714,0.1863,0.084384,30.339,-456.514277,-456.505537,-456.504593,-456.548444,9
48458,O=CC1(OCC1=O)C#N,5.1132,61.97,-0.2854,-0.0917,0.1938,0.074,28.361,-472.615069,-472.606698,-472.605754,-472.648917,9
48459,N=C1OCC1(C=O)C=O,2.6869,64.21,-0.2701,-0.0579,0.2122,0.098409,29.27,-473.823768,-473.815182,-473.814238,-473.858267,9
48460,C1CC(C1=O)(C=O)C=O,3.5235,69.63,-0.2634,-0.0622,0.2012,0.109126,30.489,-457.784697,-457.775947,-457.775003,-457.818908,9
48461,C1C(C(=O)N1)(C=O)C=O,4.4818,65.29,-0.2619,-0.0524,0.2094,0.098568,29.794,-473.851486,-473.842763,-473.841819,-473.885742,9
48462,C1C(C(=O)O1)(C=O)C=O,3.4518,60.8,-0.2791,-0.0697,0.2094,0.086456,28.237,-493.727716,-493.719371,-493.718427,-493.761586,9
48463,C1C(=O)C(N1)(C=O)C=O,2.6041,66.24,-0.2599,-0.0684,0.1915,0.098032,29.589,-473.824757,-473.816262,-473.815318,-473.858437,9
48464,C1C(=O)C(O1)(C=O)C=O,2.3972,62.88,-0.2655,-0.0734,0.1921,0.08483,28.958,-493.696435,-493.687955,-493.68701,-493.730246,9
48465,O=CC1(CCC=C1)C#C,2.2585,80.52,-0.2443,-0.0282,0.2162,0.13418,32.231,-384.672633,-384.663913,-384.662968,-384.706421,9
48466,O=CC1(CCC=C1)C#N,3.4766,74.79,-0.269,-0.0487,0.2203,0.123945,30.148,-400.77847,-400.770052,-400.769108,-400.81228,9
48467,O=CC1(CNC=N1)C#C,3.1775,73.26,-0.2321,-0.0329,0.1992,0.111582,30.781,-416.783347,-416.774903,-416.773958,-416.816725,9
48468,O=CC1(CNC=N1)C#N,4.9031,67.79,-0.2497,-0.0535,0.1962,0.101183,28.815,-432.888308,-432.880173,-432.879229,-432.921541,9
48469,O=CC1(COC=N1)C#C,1.6924,68.85,-0.2569,-0.045,0.2118,0.099379,29.27,-436.661846,-436.653656,-436.652712,-436.695257,9
48470,O=CC1(COC=N1)C#N,2.7376,63.5,-0.2794,-0.0667,0.2127,0.089009,27.246,-452.765038,-452.75721,-452.756266,-452.798198,9
48471,O=CC1(NCC=C1)C#N,5.3413,72.03,-0.251,-0.0505,0.2005,0.112256,29.731,-416.817649,-416.809349,-416.808405,-416.851215,9
48472,O=CC1(OCC=C1)C#C,2.3131,73.85,-0.2421,-0.0363,0.2058,0.109535,30.905,-420.589062,-420.580439,-420.579495,-420.623098,9
48473,O=CC1(OCC=C1)C#N,5.8523,68.52,-0.2668,-0.0598,0.207,0.099203,28.847,-436.693788,-436.685572,-436.684628,-436.727384,9
48474,C1CC(C=C1)(C=O)C=O,2.6239,75.3,-0.2391,-0.0469,0.1921,0.13421,30.985,-421.853785,-421.84504,-421.844096,-421.888382,9
48475,C1C(N=CN1)(C=O)C=O,2.8902,67.59,-0.2321,-0.0589,0.1732,0.111754,29.554,-453.964732,-453.956321,-453.955376,-453.998666,9
48476,C1C(N=CO1)(C=O)C=O,1.6012,63.27,-0.2568,-0.0715,0.1853,0.099589,27.993,-473.842087,-473.833991,-473.833047,-473.875882,9
48477,C1C=CC(N1)(C=O)C=O,2.5499,71.95,-0.2286,-0.0499,0.1787,0.122983,30.33,-437.89658,-437.888106,-437.887162,-437.930208,9
48478,C1C=CC(O1)(C=O)C=O,3.1419,68.67,-0.236,-0.051,0.185,0.109754,29.619,-457.770527,-457.762119,-457.761175,-457.804173,9
48479,C#CC1(CCCC1)C=O,2.1366,81.72,-0.2513,-0.0285,0.2228,0.158423,33.551,-385.883067,-385.874112,-385.873168,-385.917181,9
48480,C1CCC(C1)(C=O)C#N,3.2404,76.26,-0.2764,-0.0483,0.2281,0.148195,31.466,-401.989743,-401.981155,-401.980211,-402.023608,9
48481,O=CC1(CCCN1)C#N,4.1585,72.84,-0.2521,-0.0569,0.1953,0.1368,30.846,-418.028811,-418.020373,-418.019428,-418.062355,9
48482,O=CC1(CCCO1)C#C,1.9107,75.2,-0.246,-0.0382,0.2078,0.134121,32.1,-421.800886,-421.792067,-421.791122,-421.835236,9
48483,O=CC1(CCCO1)C#N,4.0179,69.7,-0.2695,-0.0579,0.2116,0.123681,30.151,-437.905956,-437.897479,-437.896535,-437.939971,9
48484,O=CC1(CCOC1)C#C,3.1847,74.82,-0.2556,-0.0345,0.2212,0.134516,31.843,-421.798933,-421.790178,-421.789234,-421.833076,9
48485,O=CC1(CCOC1)C#N,2.9968,69.49,-0.279,-0.0554,0.2236,0.124183,29.805,-437.904058,-437.895634,-437.89469,-437.93818,9
48486,O=CC1(COCO1)C#C,2.3303,67.92,-0.2553,-0.0435,0.2118,0.11019,30.396,-457.721743,-457.713212,-457.712267,-457.755544,9
48487,O=CC1(COCO1)C#N,2.5976,62.57,-0.277,-0.0713,0.2057,0.099744,28.454,-473.822318,-473.814024,-473.81308,-473.856574,9
48488,C#CC1(OCCO1)C=O,3.7261,67.53,-0.2593,-0.0407,0.2186,0.109672,30.631,-457.719497,-457.710797,-457.709853,-457.753888,9
48489,C1COC(O1)(C=O)C#N,5.8247,62.39,-0.2812,-0.0614,0.2198,0.099237,28.755,-473.822841,-473.814457,-473.813513,-473.856898,9
48490,C1CCC(C1)(C=O)C=O,1.7924,76.44,-0.2595,-0.06,0.1994,0.158472,32.154,-423.061793,-423.052829,-423.051885,-423.097203,9
48491,C1CC(OC1)(C=O)C=O,2.9138,69.36,-0.2452,-0.0545,0.1907,0.134157,30.881,-458.980842,-458.972121,-458.971177,-459.015174,9
48492,C1COCC1(C=O)C=O,2.8358,69.15,-0.2579,-0.0401,0.2178,0.134545,30.603,-458.977926,-458.969188,-458.968244,-459.012772,9
48493,C1C(OCO1)(C=O)C=O,2.2885,61.89,-0.2592,-0.052,0.2072,0.110202,29.288,-494.900041,-494.891452,-494.890508,-494.934594,9
48494,C1COC(O1)(C=O)C=O,3.3499,61.49,-0.246,-0.0586,0.1875,0.109849,29.556,-494.898081,-494.889284,-494.88834,-494.933209,9
48495,O=CC12C3C1C1C3CC21,3.4112,77.18,-0.2403,-0.015,0.2253,0.137026,26.817,-384.62985,-384.623225,-384.622281,-384.660954,9
48496,O=CC12C3C1C1C3CN21,3.2061,72.79,-0.2367,-0.0282,0.2085,0.125053,26.115,-400.661326,-400.654743,-400.653799,-400.692404,9
48497,O=CC12C3C1C1C3OC21,4.0528,69.21,-0.2476,-0.024,0.2236,0.112919,25.331,-420.548776,-420.54238,-420.541436,-420.579784,9
48498,O=CC12C3C1N1C3CC21,2.3201,73.08,-0.2353,-0.03,0.2053,0.125159,26.087,-400.665801,-400.65916,-400.658216,-400.697027,9
48499,O=CC12C3C1N1CC2C31,2.8823,74.02,-0.236,-0.0241,0.2119,0.125171,26.076,-400.661855,-400.655269,-400.654325,-400.692943,9
48500,O=CC12C3C4C(CC14)N23,3.2973,72.88,-0.2411,-0.0289,0.2123,0.125165,26.058,-400.66911,-400.662555,-400.661611,-400.700222,9
48501,O=CC12C3C4CC1C4N23,3.2557,72.72,-0.2449,-0.03,0.2149,0.125437,25.917,-400.672475,-400.66595,-400.665006,-400.703542,9
48502,O=CC12C3C4NC1C4N23,3.6189,69.11,-0.2395,-0.0327,0.2068,0.113897,25.222,-416.706117,-416.699725,-416.69878,-416.737106,9
48503,O=CC12C3C4OC1C4N23,2.9282,65.01,-0.2576,-0.0394,0.2182,0.101169,24.472,-436.589028,-436.58272,-436.581776,-436.620024,9
48504,O=CC12C3C1C1CC3C21,3.225,77.73,-0.2398,-0.0222,0.2176,0.136831,26.963,-384.628519,-384.621731,-384.620787,-384.65989,9
48505,O=CC12C3C1C1CC3N21,3.151,73.52,-0.2374,-0.0316,0.2058,0.125207,26.094,-400.66684,-400.660171,-400.659227,-400.69811,9
48506,O=CC12C3C1C1OC3C21,1.9832,69.06,-0.2506,-0.0322,0.2184,0.112711,25.483,-420.547767,-420.541214,-420.54027,-420.579081,9
48507,O=CC12C3C1N1CC3C21,2.9829,73.64,-0.2364,-0.0308,0.2056,0.125151,26.07,-400.658975,-400.652309,-400.651365,-400.690308,9
48508,O=CC12C3C4CC(C14)N23,4.3194,73.82,-0.2402,-0.0373,0.2029,0.124976,26.136,-400.6654,-400.658709,-400.657765,-400.696771,9
48509,O=CC12C3C4C1CC2N34,2.2943,72.52,-0.2407,-0.0384,0.2022,0.125057,26.148,-400.664911,-400.65823,-400.657286,-400.696329,9
48510,O=CC12C3C4C3C1CC24,2.8851,75.99,-0.2428,-0.0297,0.2131,0.136734,27.039,-384.623838,-384.617067,-384.616122,-384.655267,9
48511,O=CC12C3C4C3C1OC24,3.5806,68.3,-0.2455,-0.0384,0.2071,0.112634,25.529,-420.542217,-420.535707,-420.534763,-420.573503,9
48512,O=CC12C3C4C3N1CC24,3.0996,72.09,-0.2318,-0.0385,0.1933,0.124942,26.255,-400.655166,-400.648522,-400.647578,-400.686471,9
48513,O=CC12C3CC1C1C3N21,2.6306,71.48,-0.2419,-0.0415,0.2004,0.125063,26.118,-400.668801,-400.662005,-400.661061,-400.701144,9
48514,O=CC12C3NC1C1C3N21,3.5375,68.1,-0.2414,-0.043,0.1984,0.113747,25.325,-416.70718,-416.700644,-416.6997,-416.738577,9
48515,O=CC12C3OC1C1C3N21,2.4742,64.07,-0.2538,-0.0514,0.2024,0.100835,24.663,-436.584098,-436.577636,-436.576692,-436.615535,9
48516,O=CC12C3C(CN13)C2=O,3.3396,67.12,-0.2467,-0.0498,0.197,0.100086,26.636,-436.631554,-436.624317,-436.623373,-436.66374,9
48517,O=CC12C3CC(C13)C2=O,3.141,70.75,-0.2449,-0.0416,0.2033,0.112189,27.41,-420.603951,-420.596652,-420.595708,-420.635979,9
48518,O=CC12C3CC(N13)C2=O,3.1408,67.17,-0.2576,-0.0578,0.1998,0.100469,26.52,-436.644989,-436.637786,-436.636842,-436.677018,9
48519,O=CC12C3CN(C13)C2=O,5.558,67.39,-0.2519,-0.0437,0.2082,0.10032,26.518,-436.634578,-436.627423,-436.626479,-436.666555,9
48520,O=CC12C3NC(C13)C2=O,3.449,66.92,-0.2423,-0.0478,0.1944,0.100442,26.867,-436.629973,-436.622748,-436.621803,-436.662018,9
48521,O=CC12C3OC(C13)C2=O,2.0986,63.6,-0.2492,-0.0489,0.2003,0.087493,26.222,-456.509233,-456.502072,-456.501128,-456.541275,9
48522,O=CC12C3CC1=CCC23,3.9566,81.16,-0.2232,-0.0452,0.178,0.13601,28.228,-384.599557,-384.592368,-384.591424,-384.631304,9
48523,O=CC12C3CC1=CCN23,3.465,76.79,-0.227,-0.0596,0.1673,0.123895,27.69,-400.628403,-400.621287,-400.620343,-400.660034,9
48524,O=CC12C3CC=C1CN23,3.4087,77.37,-0.2263,-0.0516,0.1746,0.12395,27.746,-400.631274,-400.624112,-400.623168,-400.663014,9
48525,O=CC12C3CN=C1NC23,0.6664,72.7,-0.2399,-0.0759,0.164,0.111856,27.172,-416.669483,-416.66226,-416.661316,-416.701759,9
48526,O=CC12C3CN=C1OC23,1.1999,68.01,-0.2356,-0.081,0.1546,0.098751,26.865,-436.545075,-436.537827,-436.536882,-436.577403,9
48527,O=CC12C3CC1C(=O)C23,4.0755,71.97,-0.2531,-0.0439,0.2092,0.112455,27.193,-420.605004,-420.597804,-420.59686,-420.637097,9
48528,O=CC12C3CC1C(=O)N23,3.9971,67.45,-0.267,-0.0554,0.2115,0.100522,26.444,-436.647728,-436.64061,-436.639666,-436.679802,9
48529,O=CC12C3CN1C(=O)C23,2.7668,67.63,-0.2617,-0.0562,0.2055,0.100422,26.463,-436.639282,-436.632106,-436.631162,-436.671417,9
48530,O=CC12C3N1CC2C3=O,2.3611,68.08,-0.2532,-0.0567,0.1965,0.100487,26.442,-436.636563,-436.629471,-436.628527,-436.668553,9
48531,O=CC12C3NC1C(=O)C23,3.7597,68.17,-0.2404,-0.052,0.1883,0.100916,26.477,-436.63716,-436.63006,-436.629116,-436.669229,9
48532,O=CC12C3OC1C(=O)C23,3.5233,64.47,-0.249,-0.0584,0.1906,0.087794,25.978,-456.508342,-456.501302,-456.500358,-456.540392,9
48533,O=CC12C3C=CC1CN23,2.6824,74.29,-0.2395,-0.0395,0.2,0.125371,27.074,-400.709418,-400.702546,-400.701602,-400.740814,9
48534,O=CC12C3CC1C=CC23,3.1407,78.21,-0.2327,-0.0236,0.2091,0.137321,27.739,-384.675067,-384.668133,-384.667189,-384.706473,9
48535,O=CC12C3CC1N=CN23,2.9667,69.37,-0.2568,-0.0443,0.2125,0.11377,25.946,-416.770008,-416.763296,-416.762352,-416.801333,9
48536,O=CC12C3CN1C=NC23,3.5111,69.99,-0.2456,-0.0411,0.2045,0.113805,25.871,-416.758255,-416.751575,-416.750631,-416.789534,9
48537,O=CC12C3OC1C=CC23,2.8544,70.9,-0.2407,-0.033,0.2077,0.112772,26.494,-420.587169,-420.58041,-420.579466,-420.61851,9
48538,O=CC12C3CC1CC2C3,2.8804,79.98,-0.2425,-0.0241,0.2184,0.160477,29.276,-385.862207,-385.854752,-385.853808,-385.894404,9
48539,O=CC12C3CC1CN2C3,2.7753,75.79,-0.2209,-0.0351,0.1858,0.148643,28.48,-401.892163,-401.884797,-401.883853,-401.924416,9
48540,O=CC12C3CC1OC2C3,2.8813,72.79,-0.245,-0.0355,0.2095,0.136383,27.75,-421.782671,-421.775465,-421.774521,-421.814765,9
48541,O=CC12C3CN1CC2N3,3.5356,72.69,-0.226,-0.0361,0.1899,0.137218,27.803,-417.924862,-417.917716,-417.916772,-417.956768,9
48542,O=CC12C3CN1CC2O3,2.3648,69.1,-0.2279,-0.0421,0.1858,0.124472,26.912,-437.809119,-437.802099,-437.801155,-437.840944,9
48543,O=CC12C3CC1CCC23,3.2356,80.52,-0.2408,-0.0139,0.2269,0.16136,29.173,-385.892096,-385.884732,-385.883788,-385.924001,9
48544,O=CC12C3CC1CCN23,3.0121,76.54,-0.2454,-0.0267,0.2187,0.149371,28.402,-401.9281,-401.920861,-401.919917,-401.959892,9
48545,O=CC12C3CC1COC23,2.2946,73.4,-0.2413,-0.0228,0.2185,0.137136,27.655,-421.807268,-421.800145,-421.799201,-421.839031,9
48546,O=CC12C3CC1OCC23,3.7047,73.48,-0.2474,-0.0232,0.2241,0.137227,27.64,-421.809103,-421.80197,-421.801026,-421.840879,9
48547,O=CC12C3CCC1CN23,3.0606,76.52,-0.2393,-0.028,0.2113,0.149531,28.425,-401.926617,-401.919368,-401.918424,-401.958415,9
48548,O=CC12C3CCC1OC23,2.9052,73.12,-0.2392,-0.0231,0.2161,0.136954,27.814,-421.807082,-421.799905,-421.798961,-421.838919,9
48549,O=CC12C3CN1CCC23,3.0992,76.55,-0.2361,-0.0262,0.2098,0.149446,28.409,-401.921844,-401.914611,-401.913667,-401.953546,9
48550,O=CC12C3COC1CN23,2.6631,69.55,-0.2509,-0.0371,0.2138,0.125365,26.885,-437.841907,-437.834899,-437.833954,-437.873572,9
48551,O=CC12C3NC1COC23,2.3496,69.49,-0.2296,-0.0276,0.202,0.125706,26.855,-437.842967,-437.835974,-437.835029,-437.874687,9
48552,O=CC12C3OC1COC23,1.5306,66.09,-0.2373,-0.0321,0.2052,0.112651,26.273,-457.716817,-457.709902,-457.708958,-457.748497,9
48553,O=CC12C3C4CN1C2C34,4.3631,72.77,-0.237,-0.0331,0.2039,0.125191,26.353,-400.695717,-400.68904,-400.688096,-400.727026,9
48554,O=CC12C3CC4C(C13)N24,3.3277,72.67,-0.2387,-0.0293,0.2093,0.125509,26.243,-400.70391,-400.697287,-400.696343,-400.735007,9
48555,O=CC12C3CC4C(C14)C23,3.5171,77.08,-0.2323,-0.0141,0.2182,0.137456,27.01,-384.663216,-384.656566,-384.655622,-384.694315,9
48556,O=CC12C3C4CC1N2C34,4.1594,72.56,-0.2377,-0.0376,0.2,0.125327,26.325,-400.69865,-400.691995,-400.691051,-400.729826,9
48557,O=CC12C3CC4C1N4C23,3.4051,73.3,-0.2384,-0.0235,0.2148,0.125724,26.122,-400.703559,-400.696998,-400.696054,-400.734645,9
48558,O=CC12C3CN4C(C13)C24,1.7308,72.73,-0.2403,-0.0295,0.2107,0.125537,26.203,-400.700706,-400.694076,-400.693132,-400.731863,9
48559,O=CC12C3OC4C(C14)C23,2.997,69.16,-0.2444,-0.021,0.2233,0.113286,25.462,-420.577374,-420.570979,-420.570035,-420.60837,9
48560,O=CC12C=CC3C1CC23,2.9641,77.18,-0.2324,-0.0277,0.2047,0.136683,27.805,-384.639032,-384.632159,-384.631214,-384.670303,9
48561,O=CC12C=CC3C1CN23,2.9008,73.41,-0.2295,-0.0419,0.1877,0.124716,27.197,-400.66452,-400.657677,-400.656732,-400.695913,9
48562,O=CC12C=CC3C1OC23,2.6846,69.33,-0.2388,-0.0344,0.2045,0.111918,26.805,-420.549528,-420.542759,-420.541815,-420.580734,9
48563,O=CC12C=CC3CC1C23,2.7517,77.62,-0.2325,-0.0238,0.2086,0.136877,27.986,-384.672459,-384.66549,-384.664546,-384.703756,9
48564,O=CC12C=CC3CC1N23,3.4061,73.63,-0.2282,-0.0304,0.1978,0.125326,27.079,-400.714302,-400.707482,-400.706538,-400.745498,9
48565,O=CC12C=CC3CN1C23,3.6694,74.18,-0.2433,-0.0293,0.214,0.125202,27.148,-400.708231,-400.701406,-400.700462,-400.739431,9
48566,O=CC12C=CC3OC1C23,2.4167,72.4,-0.2298,-0.0276,0.2022,0.112111,27.241,-420.589567,-420.582603,-420.581658,-420.620801,9
48567,O=CC12N=CN3CC1C23,2.3899,69.33,-0.2468,-0.0378,0.209,0.113511,26.074,-416.760131,-416.753443,-416.752499,-416.791247,9
48568,O=CC12CC(C1)(C2)C#C,2.366,82.6,-0.2535,-0.0344,0.2192,0.134577,31.299,-384.616629,-384.60839,-384.607445,-384.649701,9
48569,O=CC12CC(C1)(C2)C#N,2.6962,76.38,-0.268,-0.0493,0.2186,0.124409,29.182,-400.722232,-400.714349,-400.713405,-400.75515,9
48570,O=CC12CC(C1)(N2)C#C,1.9285,78.93,-0.2566,-0.0441,0.2125,0.122854,30.715,-400.648145,-400.639964,-400.63902,-400.681218,9
48571,O=CC12CC(C1)(N2)C#N,1.9687,72.77,-0.275,-0.0601,0.2149,0.112564,28.666,-416.75164,-416.743801,-416.742857,-416.784574,9
48572,O=CC12CC(C1)(O2)C#C,2.3243,74.9,-0.2564,-0.0474,0.209,0.109293,30.521,-420.524507,-420.516219,-420.515275,-420.55812,9
48573,O=CC12CC(C1)(O2)C#N,2.0878,68.87,-0.2797,-0.0635,0.2162,0.098903,28.519,-436.626149,-436.61818,-436.617236,-436.659816,9
48574,O=CC12CC(C1)(C2)C=O,1.71,75.59,-0.248,-0.0441,0.2039,0.134553,30.151,-421.791226,-421.78291,-421.781966,-421.82498,9
48575,O=CC12CC(C1)(N2)C=O,1.5639,71.87,-0.2547,-0.0607,0.1941,0.122721,29.667,-437.822845,-437.814527,-437.813583,-437.856804,9
48576,O=CC12CC(C1)(O2)C=O,0.5897,67.92,-0.2603,-0.0582,0.2021,0.10898,29.577,-457.699603,-457.691132,-457.690188,-457.734214,9
48577,N=C1OC2(CC1C2)C=O,3.69,71.52,-0.2651,-0.0448,0.2203,0.124864,28.099,-437.879764,-437.872486,-437.871542,-437.911734,9
48578,O=CC12CC(C1)C(=O)C2,1.5732,73.19,-0.244,-0.0364,0.2077,0.136223,29.026,-421.843309,-421.835737,-421.834793,-421.875743,9
48579,O=CC12CC(C1)C(=O)N2,1.3744,69.64,-0.2532,-0.05,0.2031,0.125096,28.44,-437.899191,-437.891787,-437.890843,-437.931354,9
48580,O=CC12CC(C1)C(=O)O2,2.258,65.48,-0.2707,-0.0556,0.2151,0.112508,27.275,-457.783336,-457.776006,-457.775061,-457.816257,9
48581,O=CC12CC(N1)C(=O)C2,2.7469,69.64,-0.2428,-0.0456,0.1973,0.124435,28.495,-437.875197,-437.867722,-437.866778,-437.907446,9
48582,O=CC12CC(O1)C(=O)C2,2.2992,65.52,-0.246,-0.0548,0.1912,0.111409,28.012,-457.756372,-457.748864,-457.74792,-457.788917,9
48583,O=CC12CC(C1)C1CC21,2.8848,79.24,-0.2439,-0.0223,0.2216,0.160849,29.383,-385.859375,-385.852153,-385.851209,-385.891161,9
48584,O=CC12CC(C1)C1CN21,2.8494,75.65,-0.2456,-0.0291,0.2165,0.149079,28.54,-401.897417,-401.890332,-401.889387,-401.929086,9
48585,O=CC12CC(C1)C1NC21,2.9546,75.99,-0.2365,-0.022,0.2145,0.149491,28.529,-401.900603,-401.893512,-401.892568,-401.932341,9
48586,O=CC12CC(C1)C1OC21,1.9695,71.67,-0.2509,-0.0296,0.2213,0.136689,27.809,-421.783487,-421.776475,-421.775531,-421.815225,9
48587,O=CC12CC(C1)N1CC21,1.3066,75.77,-0.2391,-0.0303,0.2088,0.14913,28.505,-401.895831,-401.888745,-401.887801,-401.927516,9
48588,O=CC12CC(N1)C1NC21,2.6659,72.96,-0.2301,-0.0318,0.1983,0.137476,28.007,-417.928623,-417.92156,-417.920615,-417.960467,9
48589,O=CC12CC(N1)C1OC21,4.2909,68.5,-0.2416,-0.0389,0.2027,0.124713,27.218,-437.811253,-437.804362,-437.803418,-437.842746,9
48590,O=CC12CC(O1)C1CC21,4.106,72.17,-0.2519,-0.0302,0.2217,0.136331,28.056,-421.780998,-421.773989,-421.773045,-421.812513,9
48591,O=CC12CC(O1)C1NC21,3.2024,68.45,-0.2394,-0.0386,0.2007,0.124466,27.463,-437.815195,-437.808143,-437.807199,-437.847207,9
48592,O=CC12CC(O1)C1OC21,3.1363,64.37,-0.2569,-0.0446,0.2123,0.111705,26.696,-457.696833,-457.689869,-457.688925,-457.728846,9
48593,O=CC12CC(C1)C21CC1,2.7667,81.45,-0.2464,-0.0308,0.2157,0.158826,31.105,-385.826947,-385.818921,-385.817976,-385.859808,9
48594,O=CC12CC(C1)C21CN1,2.5763,77.25,-0.2403,-0.0386,0.2017,0.147966,30.048,-401.871448,-401.863623,-401.862679,-401.90404,9
48595,O=CC12CC(C1)C21CO1,2.1191,74.07,-0.2488,-0.0349,0.2139,0.135079,29.394,-421.75364,-421.745895,-421.74495,-421.786303,9
48596,O=CC12CC(N1)C21CN1,2.0247,73.95,-0.2456,-0.0466,0.199,0.135898,29.581,-417.900651,-417.892765,-417.89182,-417.933768,9
48597,O=CC12CC(N1)C21CO1,2.3287,70.85,-0.2529,-0.0404,0.2125,0.123325,28.785,-437.782535,-437.774892,-437.773948,-437.815012,9
48598,O=CC12CC(O1)C21CC1,4.1813,74.44,-0.2462,-0.0399,0.2063,0.133956,30.142,-421.733216,-421.725312,-421.724368,-421.765853,9
48599,O=CC12CC(O1)C21CN1,0.9374,70.12,-0.2536,-0.0512,0.2024,0.12277,29.261,-437.778677,-437.770839,-437.769895,-437.81146,9
48600,O=CC12CC(O1)C21CO1,2.7031,67.3,-0.2599,-0.0449,0.215,0.110108,28.437,-457.658715,-457.651076,-457.650132,-457.691196,9
48601,O=CC12CN(C1)C21CC1,1.8151,77.49,-0.2303,-0.0403,0.19,0.147018,30.424,-401.851295,-401.843365,-401.842421,-401.884108,9
48602,O=CC12CC(C1)C2C#C,2.4717,80.61,-0.246,-0.034,0.2121,0.134697,30.973,-384.612131,-384.60395,-384.603006,-384.645264,9
48603,O=CC12CC(C1)C2C#N,3.0282,74.87,-0.2639,-0.0489,0.2151,0.124443,28.892,-400.718593,-400.710769,-400.709825,-400.751557,9
48604,O=CC12CC(N1)C2C#C,2.0384,77.27,-0.252,-0.0451,0.207,0.122949,30.397,-400.642303,-400.634168,-400.633224,-400.675475,9
48605,O=CC12CC(N1)C2C#N,4.2573,71.5,-0.2718,-0.0606,0.2112,0.11268,28.335,-416.748606,-416.740828,-416.739884,-416.781606,9
48606,O=CC12CC(O1)C2C#C,2.098,72.99,-0.2577,-0.0498,0.2079,0.10945,30.183,-420.519927,-420.511714,-420.51077,-420.55349,9
48607,O=CC12CC(O1)C2C#N,4.7648,67.27,-0.2789,-0.064,0.2149,0.099091,28.13,-436.625183,-436.617305,-436.616361,-436.658795,9
48608,O=CC12CN(C1)C2C#C,1.623,76.83,-0.2322,-0.0437,0.1885,0.122906,30.243,-400.631854,-400.623758,-400.622814,-400.664987,9
48609,O=CC12CN(C1)C2C#N,2.1355,71.1,-0.252,-0.0592,0.1928,0.11256,28.223,-416.735906,-416.728157,-416.727213,-416.768869,9
48610,O=CC12CC(C1)C=CC2,2.5723,80.01,-0.2411,-0.0244,0.2166,0.160612,30.091,-385.897915,-385.890356,-385.889412,-385.929991,9
48611,O=CC12CC(C1)N=CO2,0.5948,68.12,-0.2574,-0.0485,0.2089,0.12527,27.483,-437.884827,-437.8777,-437.876756,-437.91668,9
48612,O=CC12CC(O1)C=CC2,2.6423,72.49,-0.2486,-0.0423,0.2063,0.136242,28.833,-421.81801,-421.810661,-421.809717,-421.849845,9
48613,N=C1OC2CC1(C2)C=O,3.3017,70.24,-0.258,-0.0368,0.2213,0.125058,28.108,-437.882508,-437.875133,-437.874189,-437.914819,9
48614,O=CC12CC(C1)CC2=O,3.8508,72.92,-0.2443,-0.033,0.2113,0.136238,29.014,-421.84331,-421.835696,-421.834752,-421.87584,9
48615,O=CC12CC(C1)NC2=O,4.4475,69.19,-0.2496,-0.0353,0.2143,0.125103,28.538,-437.90058,-437.89308,-437.892136,-437.932946,9
48616,O=CC12CC(C1)OC2=O,3.7517,65.22,-0.2661,-0.0457,0.2204,0.112887,27.126,-457.782842,-457.7756,-457.774655,-457.815116,9
48617,O=CC12CC(CC1=O)N2,3.9236,69.65,-0.2387,-0.0368,0.2019,0.124649,28.368,-437.87906,-437.8715,-437.870556,-437.911754,9
48618,O=CC12CC(CC1=O)O2,3.9219,65.94,-0.2445,-0.044,0.2005,0.111427,27.988,-457.75619,-457.748656,-457.747712,-457.78879,9
48619,O=CC12CN(C1)CC2=O,2.5368,69.8,-0.2357,-0.0402,0.1954,0.124677,28.126,-437.866629,-437.85917,-437.858226,-437.898989,9
48620,O=CC12CC(C1)CC=C2,2.7572,80.52,-0.2434,-0.027,0.2164,0.160494,30.157,-385.898049,-385.890459,-385.889515,-385.930219,9
48621,O=CC12CC(C1)OC=N2,2.2833,68.3,-0.2513,-0.0389,0.2124,0.125394,27.431,-437.887231,-437.880102,-437.879158,-437.919235,9
48622,O=CC12CC(CC=C1)O2,3.0327,73.08,-0.2446,-0.0411,0.2035,0.136292,28.791,-421.818523,-421.811208,-421.810264,-421.850235,9
48623,O=CC12CN(C1)CC=C2,2.8679,77.1,-0.2185,-0.0327,0.1858,0.148743,29.372,-401.922118,-401.914671,-401.913727,-401.954117,9
48624,O=CC12CC(C1)CCC2,2.8332,82.07,-0.242,-0.0188,0.2232,0.184615,31.583,-387.10516,-387.097153,-387.096209,-387.137808,9
48625,O=CC12CC(C1)CCO2,3.0027,75.04,-0.2443,-0.0302,0.2141,0.160169,30.289,-423.023153,-423.015381,-423.014436,-423.055646,9
48626,O=CC12CC(C1)COC2,2.3078,75.6,-0.2479,-0.0277,0.2202,0.160432,30.002,-423.021233,-423.013438,-423.012494,-423.053795,9
48627,O=CC12CC(C1)OCC2,1.7375,75.21,-0.2435,-0.0266,0.2169,0.160424,30.171,-423.021399,-423.013659,-423.012715,-423.053792,9
48628,O=CC12CC(C1)OCO2,1.5134,67.92,-0.2543,-0.0391,0.2151,0.136132,28.774,-458.943294,-458.93583,-458.934886,-458.975518,9
48629,O=CC12CC(CCC1)O2,2.8606,74.84,-0.2456,-0.034,0.2116,0.160369,30.272,-423.031737,-423.024001,-423.023056,-423.063995,9
48630,O=CC12CC(COC1)N2,2.68,71.84,-0.2371,-0.0355,0.2017,0.14921,29.198,-439.064862,-439.05732,-439.056376,-439.09701,9
48631,O=CC12CC(COC1)O2,2.6663,68.22,-0.2465,-0.0435,0.203,0.136185,28.696,-458.945672,-458.938167,-458.937223,-458.977807,9
48632,O=CC12CN(C1)CCN2,2.8218,75.16,-0.2069,-0.0328,0.1741,0.161578,30.21,-419.167359,-419.15964,-419.158696,-419.199731,9
48633,O=CC12CN(C1)CCO2,2.6514,71.38,-0.2185,-0.0385,0.18,0.148406,29.493,-439.046409,-439.038719,-439.037775,-439.078974,9
48634,O=CC12CC(C=C1)C2=O,3.614,72.24,-0.2529,-0.0421,0.2107,0.111782,28.132,-420.618664,-420.611196,-420.610251,-420.650914,9
48635,O=CC12NC(C=C1)C2=O,2.9114,69.36,-0.258,-0.0494,0.2086,0.100081,27.609,-436.6538,-436.646344,-436.6454,-436.686101,9
48636,O=CC12OC(C=C1)C2=O,3.0338,65.47,-0.2654,-0.0537,0.2117,0.087238,26.977,-456.534263,-456.526936,-456.525992,-456.56638,9
48637,O=CC12CC(C=C1)C=C2,2.8308,76.31,-0.2334,-0.0273,0.2061,0.137022,28.368,-384.68449,-384.677488,-384.676544,-384.715957,9
48638,O=CC12NC(C=C1)C=C2,2.5235,72.09,-0.2242,-0.0345,0.1897,0.125359,27.873,-400.71767,-400.710694,-400.709749,-400.749237,9
48639,O=CC12OC(C=C1)C=C2,4.185,68.84,-0.2345,-0.0327,0.2018,0.111992,27.429,-420.593332,-420.586457,-420.585513,-420.624594,9
48640,O=CC12CC(CC1)C2=O,3.7966,73.39,-0.2448,-0.0396,0.2052,0.136325,29.226,-421.840402,-421.832658,-421.831714,-421.872964,9
48641,O=CC12CC(CN1)C2=O,4.1982,70.28,-0.2378,-0.0437,0.1941,0.124752,28.662,-437.872121,-437.864509,-437.863565,-437.90449,9
48642,O=CC12CC(CO1)C2=O,3.7798,66.97,-0.2402,-0.0488,0.1914,0.111577,28.02,-457.749505,-457.741946,-457.741002,-457.781915,9
48643,O=CC12CC(OC1)C2=O,3.0618,66.71,-0.2439,-0.0515,0.1923,0.111835,27.935,-457.748618,-457.741058,-457.740113,-457.781083,9
48644,O=CC12CCC(N1)C2=O,4.1221,70.13,-0.251,-0.0445,0.2064,0.124638,28.615,-437.87624,-437.868612,-437.867668,-437.908674,9
48645,O=CC12CCC(O1)C2=O,4.1476,66.79,-0.2561,-0.0441,0.212,0.111646,28.019,-457.753111,-457.745524,-457.744579,-457.785548,9
48646,O=CC12CC1(CC2)C#C,2.8196,83.17,-0.2399,-0.032,0.2079,0.134176,32.141,-384.646185,-384.637686,-384.636742,-384.679315,9
48647,O=CC12CC1(CC2)C#N,4.1343,76.76,-0.2648,-0.0493,0.2155,0.12409,29.916,-400.75109,-400.742986,-400.742041,-400.784032,9
48648,O=CC12CC1(CN2)C#C,3.7732,79.59,-0.2382,-0.0328,0.2054,0.122684,31.413,-400.678917,-400.670578,-400.669633,-400.711923,9
48649,O=CC12CC1(CN2)C#N,5.6187,72.83,-0.2604,-0.0604,0.2,0.112581,29.21,-416.785105,-416.777154,-416.776209,-416.817858,9
48650,O=CC12CC1(CO2)C#C,3.9009,76.18,-0.2487,-0.0431,0.2056,0.109836,30.616,-420.554554,-420.546317,-420.545373,-420.587526,9
48651,O=CC12CC1(CO2)C#N,3.4133,69.98,-0.2726,-0.0615,0.2111,0.099663,28.449,-436.657782,-436.649923,-436.648979,-436.690568,9
48652,O=CC12CC1(NC2)C#N,2.9398,74.24,-0.2494,-0.0552,0.1942,0.112544,29.334,-416.781247,-416.773249,-416.772305,-416.814101,9
48653,O=CC12CC1(OC2)C#C,2.4804,76.25,-0.2451,-0.0429,0.2022,0.109961,30.545,-420.55604,-420.547818,-420.546874,-420.588993,9
48654,O=CC12CC1(OC2)C#N,3.8674,69.81,-0.2718,-0.0617,0.2102,0.099619,28.492,-436.657192,-436.649317,-436.648372,-436.690003,9
48655,O=CC12CCC1(N2)C#C,2.9282,79.12,-0.2476,-0.0403,0.2074,0.122627,31.291,-400.684877,-400.676543,-400.675599,-400.717897,9
48656,O=CC12CCC1(N2)C#N,4.6029,72.83,-0.2697,-0.0584,0.2113,0.112359,29.206,-416.788401,-416.780417,-416.779472,-416.821273,9
48657,O=CC12CCC1(O2)C#C,3.7523,75.61,-0.2536,-0.0528,0.2008,0.109475,30.706,-420.558384,-420.550069,-420.549125,-420.591484,9
48658,O=CC12CCC1(O2)C#N,3.2357,69.65,-0.2808,-0.0696,0.2113,0.09924,28.716,-436.66479,-436.65685,-436.655906,-436.697646,9
48659,O=CC12CC1(CC2)C=O,3.6024,76.41,-0.2519,-0.0586,0.1933,0.134473,30.807,-421.825584,-421.817162,-421.816218,-421.858894,9
48660,O=CC12CC1(NC2)C=O,2.4601,73.96,-0.2378,-0.0674,0.1704,0.122842,30.272,-437.857119,-437.84877,-437.847826,-437.890408,9
48661,O=CC12CC1(OC2)C=O,2.3925,69.32,-0.2586,-0.0705,0.1881,0.110071,29.41,-457.736501,-457.728297,-457.727352,-457.769712,9
48662,O=CC12CCC1(N2)C=O,3.1995,73.15,-0.2619,-0.0623,0.1996,0.122878,30.072,-437.865904,-437.857643,-437.856699,-437.899122,9
48663,O=CC12CCC1(O2)C=O,3.5829,69.27,-0.2671,-0.076,0.1912,0.109682,29.567,-457.73872,-457.730437,-457.729493,-457.772077,9
48664,O=CC12CC1C(=O)C=C2,2.3275,73.17,-0.255,-0.0667,0.1883,0.112564,28.024,-420.655326,-420.647925,-420.64698,-420.687409,9
48665,O=CC12CN1C(=O)C=C2,2.7406,69.22,-0.264,-0.0695,0.1945,0.100632,27.163,-436.698913,-436.691632,-436.690688,-436.730922,9
48666,O=CC12NC1C(=O)C=C2,1.6623,70.17,-0.2538,-0.0766,0.1773,0.100798,27.321,-436.687877,-436.68058,-436.679636,-436.719888,9
48667,O=CC12OC1C(=O)C=C2,0.6724,65.4,-0.2634,-0.0914,0.172,0.087951,26.758,-456.564862,-456.557593,-456.556649,-456.596918,9
48668,N=C1OCC2(CC12)C=O,2.0529,72.19,-0.2615,-0.0394,0.2221,0.125034,28.691,-437.90432,-437.896677,-437.895733,-437.936737,9
48669,N=C1OCC2(CN12)C=O,2.7292,67.9,-0.2658,-0.0506,0.2152,0.112892,27.905,-453.938798,-453.931234,-453.93029,-453.971263,9
48670,N=C1OCC2(NC12)C=O,1.6207,69.64,-0.2653,-0.0519,0.2135,0.113368,27.92,-453.940479,-453.932982,-453.932038,-453.972767,9
48671,N=C1OCC2(OC12)C=O,0.6236,65.21,-0.2752,-0.0613,0.2139,0.100487,27.311,-473.819998,-473.812546,-473.811602,-473.852301,9
48672,O=CC12CC1C(=O)CC2,2.5295,74.2,-0.2504,-0.0421,0.2083,0.135958,29.811,-421.86348,-421.85562,-421.854676,-421.896123,9
48673,O=CC12CC1C(=O)CN2,3.1701,70.39,-0.2459,-0.0486,0.1973,0.124192,29.366,-437.898186,-437.890329,-437.889385,-437.930878,9
48674,O=CC12CC1C(=O)CO2,2.6844,67.78,-0.2566,-0.0499,0.2068,0.111082,28.561,-457.770562,-457.76281,-457.761866,-457.803309,9
48675,O=CC12CC1C(=O)NC2,2.2739,70.8,-0.2512,-0.0349,0.2163,0.125399,29.0,-437.931282,-437.923569,-437.922625,-437.963724,9
48676,O=CC12CC1C(=O)OC2,3.3912,66.79,-0.2735,-0.0463,0.2272,0.112905,27.701,-457.805317,-457.797837,-457.796893,-457.837628,9
48677,O=CC12CCC(=O)C1N2,2.0947,70.57,-0.2569,-0.0529,0.2041,0.12447,29.049,-437.90179,-437.894017,-437.893072,-437.934442,9
48678,O=CC12CCC(=O)C1O2,0.8219,67.06,-0.258,-0.062,0.196,0.111469,28.448,-457.78106,-457.773356,-457.772412,-457.813669,9
48679,O=CC12CN1C(=O)CC2,2.2867,69.8,-0.2612,-0.0417,0.2195,0.123967,28.978,-437.904461,-437.896626,-437.895681,-437.937425,9
48680,O=CC12CN1C(=O)NC2,3.2861,66.74,-0.2658,-0.0455,0.2204,0.113312,28.268,-453.969422,-453.961768,-453.960824,-454.001896,9
48681,O=CC12CN1C(=O)OC2,3.5597,62.75,-0.2802,-0.0568,0.2233,0.100851,26.882,-473.842395,-473.835007,-473.834063,-473.874703,9
48682,O=CC12CNC(=O)C1N2,2.2729,66.94,-0.2585,-0.045,0.2134,0.113891,28.246,-453.969027,-453.961413,-453.960469,-454.001439,9
48683,O=CC12CNC(=O)C1O2,1.6459,63.84,-0.2592,-0.057,0.2022,0.100788,27.711,-473.846365,-473.838811,-473.837866,-473.878721,9
48684,O=CC12COC(=O)C1N2,2.0807,63.11,-0.2769,-0.057,0.2199,0.101433,26.906,-473.842214,-473.834855,-473.833911,-473.874462,9
48685,O=CC12COC(=O)C1O2,2.2272,59.85,-0.2817,-0.069,0.2127,0.088299,26.366,-493.718427,-493.711126,-493.710182,-493.750642,9
48686,O=CC12CC(C#C)C1N2,2.6178,77.25,-0.2538,-0.0338,0.22,0.122915,30.831,-400.682293,-400.674016,-400.673071,-400.715415,9
48687,O=CC12CC(C#C)C1O2,3.5107,74.29,-0.2617,-0.049,0.2126,0.109618,30.355,-420.553254,-420.544943,-420.543999,-420.586531,9
48688,O=CC12CC(C#N)C1N2,1.6257,71.69,-0.2686,-0.0485,0.22,0.112613,28.764,-416.788136,-416.780219,-416.779274,-416.821084,9
48689,O=CC12CC(C#N)C1O2,3.0963,68.67,-0.2803,-0.0613,0.2191,0.09958,28.214,-436.664094,-436.656231,-436.655287,-436.697021,9
48690,O=CC12CC1C(C2)C#C,3.0104,80.88,-0.248,-0.0228,0.2252,0.134331,31.695,-384.640087,-384.631714,-384.63077,-384.673287,9
48691,O=CC12CC1C(C2)C#N,4.9984,75.38,-0.2622,-0.0363,0.2259,0.124114,29.574,-400.746662,-400.738659,-400.737715,-400.779676,9
48692,O=CC12CC1C(N2)C#C,3.9276,77.51,-0.2409,-0.0236,0.2173,0.122647,31.083,-400.672187,-400.663946,-400.663002,-400.70525,9
48693,O=CC12CC1C(N2)C#N,5.8546,71.95,-0.2575,-0.0376,0.2198,0.112324,29.052,-416.777569,-416.769678,-416.768734,-416.810452,9
48694,O=CC12CC1C(O2)C#C,4.1976,73.73,-0.2525,-0.032,0.2204,0.109817,30.244,-420.548366,-420.54023,-420.539286,-420.5814,9
48695,O=CC12CC1C(O2)C#N,5.8331,68.29,-0.2683,-0.0473,0.221,0.099433,28.246,-436.651349,-436.643551,-436.642607,-436.684211,9
48696,O=CC12CN1C(C2)C#C,2.7077,77.31,-0.2529,-0.0372,0.2157,0.122396,30.94,-400.673166,-400.664904,-400.66396,-400.706274,9
48697,O=CC12CN1C(C2)C#N,5.1278,71.7,-0.2686,-0.0519,0.2168,0.112076,28.891,-416.777825,-416.769916,-416.768972,-416.81076,9
48698,O=CC12CC1C1(CC1)C2,3.1637,83.07,-0.2422,-0.0176,0.2246,0.158731,31.666,-385.861583,-385.853445,-385.8525,-385.894313,9
48699,O=CC12CC1C1(CC1)O2,4.1808,75.95,-0.2395,-0.0278,0.2117,0.134074,30.413,-421.773185,-421.765284,-421.76434,-421.805704,9
48700,O=CC12CC1C1(CN1)C2,3.3937,79.42,-0.2477,-0.0231,0.2245,0.147528,30.742,-401.903803,-401.89583,-401.894886,-401.936435,9
48701,O=CC12CC1C1(CO1)C2,1.9681,75.19,-0.2536,-0.0272,0.2264,0.134794,29.962,-421.786998,-421.779133,-421.778189,-421.819603,9
48702,O=CC12CC3(CC3)C1N2,3.2502,78.97,-0.2465,-0.027,0.2195,0.147362,30.829,-401.902276,-401.894266,-401.893322,-401.934931,9
48703,O=CC12CC3(CC3)C1O2,4.0148,75.75,-0.2551,-0.041,0.2142,0.134076,30.332,-421.77431,-421.766278,-421.765334,-421.807096,9
48704,O=CC12CC3(CN3)C1N2,2.3591,74.88,-0.2511,-0.0316,0.2195,0.136148,29.885,-417.94323,-417.935377,-417.934433,-417.975827,9
48705,O=CC12CC3(CN3)C1O2,4.5282,71.69,-0.2565,-0.0452,0.2113,0.122781,29.422,-437.814056,-437.806179,-437.805234,-437.846767,9
48706,O=CC12CC3(CO3)C1N2,1.7919,71.17,-0.2578,-0.0364,0.2214,0.123371,29.139,-437.826305,-437.818563,-437.817619,-437.85885,9
48707,O=CC12CC3(CO3)C1O2,4.0473,68.0,-0.2656,-0.0501,0.2154,0.110054,28.642,-457.696413,-457.688655,-457.687711,-457.729064,9
48708,O=CC12CN1C1(CC1)C2,2.8511,78.72,-0.245,-0.0329,0.2121,0.146809,30.934,-401.897977,-401.88996,-401.889015,-401.930576,9
48709,O=CC12CC1C1CC1C2,3.0515,79.88,-0.242,-0.0134,0.2285,0.160651,30.132,-385.887992,-385.880517,-385.879573,-385.919786,9
48710,O=CC12CC1C1CC1O2,4.0967,73.18,-0.2413,-0.0188,0.2225,0.135822,28.924,-421.799213,-421.791911,-421.790967,-421.830941,9
48711,O=CC12CC1C1CN1C2,3.6622,76.31,-0.2283,-0.0219,0.2064,0.148859,29.233,-401.92232,-401.914953,-401.914008,-401.954078,9
48712,O=CC12CC1C1NC1C2,3.3051,76.51,-0.2427,-0.0129,0.2298,0.149357,29.193,-401.933222,-401.925945,-401.925,-401.964858,9
48713,O=CC12CC1C1OC1C2,2.0006,72.49,-0.2511,-0.0207,0.2304,0.136551,28.423,-421.817749,-421.810564,-421.80962,-421.849353,9
48714,O=CC12CC1N1CC1C2,2.7636,76.49,-0.243,-0.0202,0.2228,0.148724,29.296,-401.921997,-401.914635,-401.913691,-401.953719,9
48715,O=CC12CC3CC3C1N2,3.3573,75.85,-0.2389,-0.023,0.2159,0.14908,29.396,-401.929148,-401.921769,-401.920825,-401.960907,9
48716,O=CC12CC3CC3C1O2,2.6092,72.65,-0.2533,-0.0367,0.2166,0.136213,28.69,-421.81466,-421.807376,-421.806432,-421.846366,9
48717,O=CC12CC3NC3C1N2,4.0921,72.35,-0.2404,-0.0221,0.2184,0.138012,28.3,-417.976347,-417.969204,-417.96826,-418.00791,9
48718,O=CC12CC3NC3C1O2,4.9187,69.27,-0.2519,-0.0397,0.2122,0.124362,27.958,-437.844808,-437.837551,-437.836607,-437.876652,9
48719,O=CC12CC3OC3C1N2,2.4012,68.32,-0.2484,-0.0303,0.2181,0.125179,27.562,-437.859033,-437.851976,-437.851032,-437.890566,9
48720,O=CC12CC3OC3C1O2,2.385,65.23,-0.2616,-0.0443,0.2173,0.111797,27.116,-457.733036,-457.725976,-457.725032,-457.764632,9
48721,O=CC12CN1C1CC1C2,2.95,75.86,-0.2417,-0.0253,0.2164,0.14856,29.416,-401.920337,-401.91295,-401.912006,-401.952122,9
48722,O=CC12CN3CC3C1N2,3.16,72.3,-0.2278,-0.0318,0.196,0.137327,28.467,-417.96237,-417.955113,-417.954169,-417.994081,9
48723,O=CC12CN3CC3C1O2,2.2318,69.01,-0.2361,-0.0477,0.1883,0.124276,27.778,-437.843092,-437.835846,-437.834902,-437.874945,9
48724,O=CC12CC1C1CC2C1,3.0839,79.94,-0.2437,-0.0129,0.2308,0.161488,28.908,-385.867298,-385.860293,-385.859349,-385.898595,9
48725,O=CC12CC1C1CC2O1,4.1234,72.28,-0.2476,-0.0199,0.2277,0.137103,27.687,-421.783129,-421.776246,-421.775302,-421.814429,9
48726,O=CC12CC1C1CN2C1,3.4067,76.09,-0.2376,-0.0236,0.214,0.149547,28.21,-401.889833,-401.882919,-401.881975,-401.921034,9
48727,O=CC12CN1C1CC2C1,3.835,76.16,-0.2374,-0.0322,0.2052,0.14925,28.332,-401.898086,-401.891089,-401.890145,-401.929475,9
48728,O=CC12NC1C1CC2C1,2.572,77.18,-0.2465,-0.0257,0.2208,0.149895,28.072,-401.908235,-401.901377,-401.900433,-401.939443,9
48729,O=CC12NC1C1CC2O1,3.3356,69.63,-0.2513,-0.0337,0.2176,0.125369,26.924,-437.822811,-437.816058,-437.815114,-437.85403,9
48730,O=CC12OC1C1CC2C1,2.6247,72.47,-0.2584,-0.0358,0.2226,0.137039,27.497,-421.789918,-421.783086,-421.782142,-421.821175,9
48731,O=CC12OC1C1CC2O1,2.7576,65.0,-0.253,-0.0447,0.2083,0.112543,26.341,-457.702482,-457.695768,-457.694824,-457.733729,9
48732,O=CC12CC1C1CCC21,3.224,81.05,-0.239,-0.0166,0.2223,0.159988,30.116,-385.853326,-385.845772,-385.844828,-385.885289,9
48733,O=CC12CC1C1CCN21,3.3847,77.08,-0.2306,-0.0289,0.2017,0.148169,29.281,-401.888977,-401.881531,-401.880587,-401.920817,9
48734,O=CC12CC1C1COC21,3.9257,73.7,-0.2436,-0.0237,0.2199,0.136209,28.359,-421.774865,-421.767568,-421.766624,-421.806709,9
48735,O=CC12CC1C1OCC21,1.7001,73.58,-0.2477,-0.0263,0.2213,0.136201,28.338,-421.775699,-421.76843,-421.767486,-421.807496,9
48736,O=CC12CC1N1CCC21,3.3411,77.39,-0.2282,-0.0238,0.2044,0.148286,29.189,-401.887932,-401.880506,-401.879562,-401.919829,9
48737,O=CC12CN1C1CCC21,4.013,76.87,-0.2357,-0.0401,0.1956,0.147999,29.412,-401.884212,-401.876708,-401.875763,-401.91615,9
48738,O=CC12CN1C1COC21,2.976,69.68,-0.2443,-0.0473,0.1971,0.1241,27.685,-437.804208,-437.79696,-437.796015,-437.836023,9
48739,O=CC12NC1C1CCC21,2.5778,77.98,-0.2344,-0.0356,0.1988,0.148486,29.306,-401.893696,-401.886241,-401.885297,-401.925546,9
48740,O=CC12NC1C1COC21,4.1424,71.19,-0.2472,-0.0359,0.2113,0.124416,27.612,-437.809362,-437.802191,-437.801247,-437.841128,9
48741,O=CC12NC1C1OCC21,1.8701,71.11,-0.2471,-0.0376,0.2095,0.124461,27.579,-437.810259,-437.803123,-437.802179,-437.841967,9
48742,O=CC12OC1C1CCC21,3.7967,73.61,-0.2531,-0.0437,0.2095,0.135178,28.8,-421.769638,-421.762119,-421.761175,-421.80181,9
48743,O=CC12OC1C1COC21,3.769,66.51,-0.253,-0.0474,0.2055,0.1116,26.949,-457.690778,-457.683651,-457.682707,-457.72258,9
48744,O=CC12OC1C1OCC21,3.5294,66.27,-0.258,-0.0532,0.2048,0.11136,26.993,-457.685874,-457.678689,-457.677745,-457.717787,9
48745,O=CC12CC1C=CC2=O,3.6994,72.02,-0.2487,-0.0676,0.1811,0.112624,27.998,-420.655965,-420.648512,-420.647568,-420.688032,9
48746,O=CC12CN1C=CC2=O,3.4495,68.94,-0.2509,-0.0692,0.1817,0.100609,27.179,-436.689873,-436.682535,-436.681591,-436.721902,9
48747,O=CC12NC1C=CC2=O,3.5091,68.64,-0.2515,-0.0777,0.1738,0.101179,27.168,-436.689879,-436.682578,-436.681634,-436.721776,9
48748,O=CC12OC1C=CC2=O,4.7542,64.77,-0.2539,-0.0884,0.1654,0.087812,26.804,-456.561585,-456.554253,-456.553309,-456.593667,9
48749,O=CC12CC1C=CCC2,2.8612,82.02,-0.2354,-0.0186,0.2168,0.160577,30.867,-385.911075,-385.90323,-385.902286,-385.94331,9
48750,O=CC12CC1C=CCO2,4.0353,75.58,-0.2349,-0.022,0.213,0.135856,29.595,-421.818491,-421.810829,-421.809884,-421.850644,9
48751,O=CC12CC1N=COC2,1.762,71.17,-0.2445,-0.0313,0.2132,0.125241,28.232,-437.892783,-437.885186,-437.884241,-437.925282,9
48752,O=CC12CCC=CC1N2,3.1986,78.07,-0.2341,-0.0278,0.2063,0.149113,30.124,-401.951567,-401.943812,-401.942868,-401.983791,9
48753,O=CC12CCC=CC1O2,2.4837,74.67,-0.2473,-0.0389,0.2084,0.136157,29.464,-421.834403,-421.826728,-421.825784,-421.8666,9
48754,N=C1CC2(CC2O1)C=O,3.5965,71.66,-0.2588,-0.0338,0.225,0.124332,28.943,-437.901552,-437.893913,-437.892969,-437.934035,9
48755,N=C1CC2CC2(O1)C=O,0.9084,71.33,-0.2606,-0.0405,0.2201,0.124029,29.119,-437.902458,-437.894733,-437.893789,-437.935007,9
48756,N=C1NC2(CC2O1)C=O,4.0739,69.11,-0.2352,-0.044,0.1912,0.112767,28.716,-453.953062,-453.945556,-453.944612,-453.985157,9
48757,N=C1OC2CC2(O1)C=O,2.1442,64.42,-0.2644,-0.0512,0.2132,0.100013,27.462,-473.826503,-473.819143,-473.818198,-473.858638,9
48758,O=CC12CC(=O)CC1N2,2.4088,69.81,-0.2572,-0.0397,0.2176,0.12386,29.201,-437.903601,-437.895824,-437.89488,-437.936338,9
48759,O=CC12CC(=O)CC1O2,2.1358,66.34,-0.2604,-0.0517,0.2086,0.110708,28.632,-457.781019,-457.773205,-457.772261,-457.814001,9
48760,O=CC12CC1CC(=O)C2,3.4902,73.71,-0.2511,-0.0298,0.2213,0.135373,29.972,-421.863556,-421.855667,-421.854723,-421.896352,9
48761,O=CC12CC1CC(=O)N2,4.3217,71.14,-0.2493,-0.0361,0.2132,0.12455,29.483,-437.930479,-437.92269,-437.921746,-437.963087,9
48762,O=CC12CC1CC(=O)O2,5.5878,66.96,-0.2664,-0.0368,0.2296,0.111988,28.027,-457.800971,-457.793496,-457.792552,-457.833298,9
48763,O=CC12CC1NC(=O)C2,4.5281,70.54,-0.2504,-0.0319,0.2185,0.124743,29.3,-437.929571,-437.921866,-437.920922,-437.962018,9
48764,O=CC12CC1NC(=O)N2,4.8759,67.42,-0.2505,-0.0411,0.2095,0.113066,29.22,-453.985686,-453.977941,-453.976997,-454.018038,9
48765,O=CC12CC1NC(=O)O2,3.0602,62.84,-0.2656,-0.0487,0.2169,0.100555,27.843,-473.861294,-473.853791,-473.852847,-473.893492,9
48766,O=CC12CC1OC(=O)C2,3.823,66.52,-0.2695,-0.0395,0.23,0.112156,27.986,-457.803998,-457.796541,-457.795597,-457.836291,9
48767,O=CC12CC1OC(=O)N2,4.554,63.73,-0.2652,-0.0494,0.2158,0.100814,27.613,-473.861032,-473.853687,-473.852742,-473.893044,9
48768,O=CC12CC1OC(=O)O2,5.5044,59.79,-0.2788,-0.0505,0.2283,0.088189,26.175,-493.729895,-493.722784,-493.721839,-493.761887,9
48769,O=CC12CN1CC(=O)C2,2.6548,69.79,-0.246,-0.0392,0.2068,0.123397,29.218,-437.895126,-437.887343,-437.886399,-437.927864,9
48770,O=CC12CC1CC1CC21,2.9579,79.28,-0.2467,-0.0206,0.2261,0.160383,30.312,-385.886187,-385.87859,-385.877646,-385.918124,9
48771,O=CC12CC1CC1CN21,3.4428,75.79,-0.2408,-0.0216,0.2191,0.148474,29.483,-401.922624,-401.915184,-401.91424,-401.954393,9
48772,O=CC12CC1CC1NC21,2.5076,76.48,-0.2429,-0.0143,0.2286,0.149353,29.257,-401.93301,-401.925692,-401.924748,-401.964693,9
48773,O=CC12CC1CC1OC21,3.059,72.46,-0.252,-0.0215,0.2305,0.136497,28.541,-421.816788,-421.809531,-421.808587,-421.848489,9
48774,O=CC12CC1CN1CC21,3.5164,76.09,-0.2307,-0.0226,0.2081,0.148863,29.283,-401.921828,-401.914445,-401.913501,-401.953596,9
48775,O=CC12CC1OC1CC21,2.6857,72.44,-0.2491,-0.0265,0.2226,0.135945,28.949,-421.80106,-421.793724,-421.79278,-421.832774,9
48776,O=CC12CN1CC1CC21,3.8962,75.62,-0.2314,-0.0332,0.1983,0.148367,29.537,-401.916379,-401.90884,-401.907896,-401.948471,9
48777,O=CC12CN1CC1NC21,4.4895,72.7,-0.2336,-0.0327,0.201,0.136967,28.648,-417.960398,-417.953048,-417.952104,-417.992274,9
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48784,O=CC12OC1CC1NC21,2.9348,69.35,-0.2484,-0.0381,0.2102,0.124635,27.911,-437.850206,-437.843039,-437.842095,-437.881852,9
48785,O=CC12OC1CC1OC21,3.2869,65.36,-0.2644,-0.0452,0.2192,0.11184,27.138,-457.732719,-457.725637,-457.724693,-457.764345,9
48786,O=CC12OC1CN1CC21,2.181,68.86,-0.2382,-0.0483,0.1899,0.124204,27.811,-437.842986,-437.83574,-437.834796,-437.874844,9
48787,O=CC12CC1CC21CC1,2.9897,81.46,-0.2433,-0.0239,0.2194,0.15867,31.743,-385.859146,-385.850952,-385.850008,-385.891821,9
48788,O=CC12CC1CC21CN1,2.0105,77.99,-0.2421,-0.0314,0.2107,0.147409,30.83,-401.899882,-401.891845,-401.890901,-401.932466,9
48789,O=CC12CC1CC21CO1,3.2521,74.15,-0.2454,-0.0295,0.2158,0.134705,30.073,-421.784067,-421.776126,-421.775182,-421.816631,9
48790,O=CC12CC1OC21CC1,1.9021,74.49,-0.2437,-0.0319,0.2118,0.134169,30.451,-421.774112,-421.766174,-421.76523,-421.806543,9
48791,O=CC12CN1CC21CC1,3.8193,77.53,-0.2388,-0.041,0.1978,0.14683,30.917,-401.890865,-401.882763,-401.881818,-401.923575,9
48792,O=CC12CN1CC21CN1,3.2734,74.16,-0.2403,-0.0481,0.1922,0.135531,30.006,-417.930928,-417.92299,-417.922046,-417.96352,9
48793,O=CC12CN1CC21CO1,4.0826,70.38,-0.2498,-0.0466,0.2031,0.122848,29.245,-437.814626,-437.806797,-437.805853,-437.847151,9
48794,O=CC12NC1CC21CC1,2.7085,78.55,-0.2375,-0.0352,0.2024,0.147414,30.825,-401.897574,-401.889598,-401.888654,-401.929991,9
48795,O=CC12NC1CC21CN1,1.1117,75.03,-0.243,-0.0428,0.2002,0.136078,29.953,-417.937588,-417.929753,-417.928809,-417.969935,9
48796,O=CC12NC1CC21CO1,2.0756,71.13,-0.2485,-0.0415,0.207,0.123347,29.209,-437.821552,-437.813796,-437.812852,-437.85392,9
48797,O=CC12OC1CC21CC1,3.953,74.28,-0.2563,-0.0421,0.2142,0.134153,30.32,-421.773089,-421.765062,-421.764117,-421.805817,9
48798,O=CC12OC1CC21CN1,2.381,70.76,-0.254,-0.0503,0.2037,0.122779,29.461,-437.812585,-437.804692,-437.803748,-437.845256,9
48799,O=CC12OC1CC21CO1,3.1517,66.89,-0.2569,-0.0486,0.2083,0.110112,28.694,-457.696001,-457.688209,-457.687265,-457.728635,9
48800,O=CC12CC1CC2C#C,3.1925,80.41,-0.2485,-0.024,0.2245,0.134405,31.683,-384.641132,-384.632738,-384.631794,-384.67426,9
48801,O=CC12CC1CC2C#N,5.1109,74.98,-0.2645,-0.0388,0.2257,0.124203,29.555,-400.748419,-400.740397,-400.739453,-400.781367,9
48802,O=CC12CC1NC2C#N,5.3016,72.16,-0.2512,-0.0415,0.2097,0.112438,29.104,-416.77807,-416.770128,-416.769184,-416.810958,9
48803,O=CC12CC1OC2C#C,2.6089,73.3,-0.2549,-0.0331,0.2218,0.109961,30.233,-420.5517,-420.54353,-420.54258600000003,-420.5847,9
48804,O=CC12CC1OC2C#N,4.6678,67.84,-0.273,-0.0493,0.2237,0.099602,28.215,-436.655129,-436.647307,-436.646363,-436.687952,9
48805,O=CC12CN1CC2C#C,2.6208,76.19,-0.252,-0.0396,0.2124,0.122659,30.838,-400.674346,-400.666064,-400.66512,-400.707444,9
48806,O=CC12CN1CC2C#N,3.4312,70.94,-0.2702,-0.0549,0.2153,0.112403,28.739,-416.780416,-416.772507,-416.771563,-416.813321,9
48807,O=CC12NC1CC2C#C,3.0749,77.9,-0.2517,-0.0351,0.2167,0.122704,30.962,-400.676385,-400.66812,-400.667176,-400.709433,9
48808,O=CC12NC1CC2C#N,5.9104,72.48,-0.2697,-0.0499,0.2198,0.112498,28.844,-416.783457,-416.775565,-416.774621,-416.816314,9
48809,O=CC12OC1CC2C#C,2.6904,73.26,-0.259,-0.0458,0.2131,0.109821,30.328,-420.558024,-420.5498,-420.548856,-420.591125,9
48810,O=CC12OC1CC2C#N,5.3425,67.91,-0.2805,-0.0612,0.2193,0.09959,28.213,-436.664073,-436.656223,-436.655279,-436.696981,9
48811,O=CC12CC1CC=CC2,2.9686,81.59,-0.2414,-0.0145,0.2269,0.160407,30.826,-385.912032,-385.90413,-385.903186,-385.94446,9
48812,O=CC12CC1CN=CO2,3.2786,70.73,-0.2592,-0.0295,0.2297,0.124762,28.304,-437.887947,-437.880403,-437.879459,-437.920316,9
48813,O=CC12CC1OC=NC2,3.0617,69.99,-0.2535,-0.0316,0.2219,0.124959,28.3,-437.88961,-437.882059,-437.881115,-437.922003,9
48814,O=CC12CC=CCC1N2,3.2038,77.55,-0.2423,-0.0233,0.219,0.149025,30.029,-401.953884,-401.94609,-401.945146,-401.986277,9
48815,O=CC12CC=CCC1O2,2.5179,74.22,-0.2503,-0.0365,0.2138,0.135901,29.453,-421.836632,-421.828891,-421.827946,-421.869059,9
48816,O=CC12CN1CC=CC2,3.0038,77.75,-0.2384,-0.0233,0.215,0.148246,30.18,-401.943111,-401.935273,-401.934329,-401.975548,9
48817,N=C1NCC2OC12C=O,5.3116,67.87,-0.243,-0.0478,0.1951,0.112487,29.036,-453.939687,-453.931682,-453.930738,-453.972638,9
48818,N=C1OCC2CC12C=O,3.3368,70.93,-0.2581,-0.0348,0.2233,0.125011,28.753,-437.904915,-437.897209,-437.896265,-437.937335,9
48819,N=C1OCC2NC12C=O,3.3191,67.96,-0.2632,-0.0502,0.213,0.11372,27.797,-453.942963,-453.935484,-453.93454,-453.975093,9
48820,N=C1OCC2OC12C=O,3.7918,63.86,-0.2662,-0.0587,0.2075,0.100373,27.353,-473.816433,-473.808878,-473.807934,-473.848959,9
48821,O=CC12CC1CCC2=O,3.6516,73.26,-0.244,-0.0319,0.2122,0.136098,29.822,-421.863625,-421.855704,-421.854759,-421.896228,9
48822,O=CC12CC1CNC2=O,4.406,69.77,-0.249,-0.0324,0.2166,0.12535,29.083,-437.930916,-437.923101,-437.922156,-437.963421,9
48823,O=CC12CC1COC2=O,3.5643,65.78,-0.2657,-0.0442,0.2215,0.11287,27.77,-457.805504,-457.797942,-457.796997,-457.837853,9
48824,O=CC12CC1NCC2=O,3.1538,71.05,-0.2301,-0.0308,0.1994,0.124634,29.368,-437.898148,-437.890313,-437.889369,-437.930655,9
48825,O=CC12CC1OCC2=O,2.2674,66.71,-0.254,-0.04,0.214,0.111441,28.527,-457.773974,-457.766191,-457.765247,-457.806588,9
48826,O=CC12CN1CCC2=O,4.8263,70.06,-0.2428,-0.0359,0.2069,0.123673,29.205,-437.888874,-437.880955,-437.880011,-437.921855,9
48827,O=CC12NC1CCC2=O,3.1402,70.24,-0.2461,-0.0463,0.1998,0.124738,28.916,-437.903499,-437.895773,-437.894829,-437.935869,9
48828,O=CC12NC1CNC2=O,4.2966,66.76,-0.2482,-0.0479,0.2002,0.113954,28.226,-453.968654,-453.961014,-453.960069,-454.000961,9
48829,O=CC12NC1COC2=O,3.829,62.81,-0.2677,-0.0601,0.2077,0.101484,26.868,-473.842096,-473.834739,-473.833795,-473.874192,9
48830,O=CC12OC1CCC2=O,4.6653,66.53,-0.2482,-0.0472,0.201,0.111223,28.544,-457.777108,-457.769293,-457.768349,-457.809858,9
48831,O=CC12OC1CNC2=O,4.8062,62.62,-0.2532,-0.0571,0.196,0.100617,27.79,-473.841975,-473.834269,-473.833325,-473.874636,9
48832,O=CC12OC1COC2=O,5.4259,59.3,-0.2711,-0.0595,0.2116,0.088093,26.427,-493.714719,-493.707354,-493.70641,-493.746989,9
48833,O=CC12CC1CCC=C2,3.2815,82.22,-0.2385,-0.0136,0.2248,0.160544,30.877,-385.907046,-385.899121,-385.898176,-385.93954,9
48834,O=CC12CC1COC=N2,2.6235,70.35,-0.2477,-0.0285,0.2192,0.125001,28.338,-437.894809,-437.887267,-437.886323,-437.926965,9
48835,O=CC12CC1OCC=C2,1.8734,75.3,-0.2461,-0.0221,0.224,0.135949,29.582,-421.820625,-421.812871,-421.811927,-421.852997,9
48836,O=CC12CN1CCC=C2,3.188,78.46,-0.2299,-0.0224,0.2075,0.148286,30.206,-401.938929,-401.931074,-401.93013,-401.971414,9
48837,O=CC12NC1CCC=C2,2.762,79.28,-0.2476,-0.0295,0.2181,0.148997,30.027,-401.947631,-401.93986,-401.938916,-401.980027,9
48838,O=CC12OC1CCC=C2,3.1727,74.57,-0.2542,-0.0376,0.2166,0.136044,29.526,-421.829319,-421.821509,-421.820565,-421.861957,9
48839,O=CC12CC1CCCC2,3.0869,83.15,-0.2448,-0.0126,0.2322,0.184507,32.278,-387.115436,-387.107253,-387.106309,-387.148111,9
48840,O=CC12CC1CCCO2,4.2522,76.62,-0.2393,-0.0141,0.2252,0.159775,31.075,-423.025433,-423.017396,-423.016452,-423.05811,9
48841,O=CC12CC1CCOC2,3.0815,76.3,-0.2479,-0.0199,0.2281,0.160622,30.639,-423.032608,-423.024663,-423.023719,-423.065154,9
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48843,O=CC12CC1COCO2,4.2569,69.33,-0.2505,-0.0219,0.2286,0.136025,29.249,-458.946089,-458.938376,-458.937432,-458.978537,9
48844,O=CC12CC1OCCC2,1.877,76.37,-0.2493,-0.0201,0.2292,0.159993,30.981,-423.03103,-423.022998,-423.022054,-423.06369,9
48845,O=CC12CC1OCCN2,2.2573,73.46,-0.2192,-0.0189,0.2004,0.148044,30.775,-439.064908,-439.056898,-439.055954,-439.097525,9
48846,O=CC12CC1OCCO2,2.8089,69.93,-0.2437,-0.022,0.2216,0.135324,29.689,-458.938905,-458.93104,-458.930096,-458.971584,9
48847,O=CC12CC1OCOC2,1.5782,69.09,-0.2562,-0.029,0.2272,0.136432,29.143,-458.9536,-458.945908,-458.944963,-458.985961,9
48848,O=CC12CCCCC1N2,3.4333,79.18,-0.2409,-0.0209,0.22,0.172967,31.558,-403.157273,-403.149171,-403.148227,-403.189954,9
48849,O=CC12CCCCC1O2,2.7304,75.91,-0.2531,-0.0338,0.2193,0.160064,30.911,-423.04285,-423.034826,-423.033881,-423.075478,9
48850,O=CC12CCOCC1N2,2.2456,72.48,-0.2493,-0.0271,0.2222,0.149242,29.713,-439.07644,-439.068703,-439.067759,-439.108774,9
48851,O=CC12CCOCC1O2,1.8009,69.07,-0.2604,-0.0414,0.219,0.135986,29.323,-458.956692,-458.948914,-458.94797,-458.989173,9
48852,O=CC12CN1CCCC2,3.1988,79.42,-0.2321,-0.0211,0.211,0.172282,31.64,-403.146733,-403.138593,-403.137649,-403.17947,9
48853,O=CC12CN1CCOC2,2.5821,72.59,-0.2358,-0.0294,0.2064,0.14851,29.92,-439.062789,-439.054933,-439.053988,-439.095306,9
48854,O=CC12COCCC1N2,3.4778,72.57,-0.2502,-0.0284,0.2217,0.149053,29.826,-439.072398,-439.064637,-439.063693,-439.104727,9
48855,O=CC12COCCC1O2,2.8821,69.21,-0.2556,-0.0416,0.214,0.135999,29.313,-458.955495,-458.947702,-458.946758,-458.988002,9
48856,O=CC12CC3=CCC1C23,2.1708,80.91,-0.2186,-0.0444,0.1742,0.135816,28.458,-384.599719,-384.592495,-384.59155,-384.631297,9
48857,O=CC12CC3=CCN1C23,2.6544,77.28,-0.2235,-0.0581,0.1654,0.123846,27.809,-400.630439,-400.62333,-400.622386,-400.661897,9
48858,O=CC12CC3=NCC1N23,2.1859,72.38,-0.248,-0.0598,0.1883,0.112506,26.707,-416.710365,-416.703429,-416.702485,-416.741766,9
48859,O=CC12NC3=NCC1C23,1.946,72.98,-0.2377,-0.0675,0.1702,0.11162,27.445,-416.671269,-416.664122,-416.663177,-416.702887,9
48860,O=CC12OC3=NCC1C23,1.8736,69.07,-0.2333,-0.0724,0.1609,0.098537,27.106,-436.549439,-436.542279,-436.541335,-436.581078,9
48861,O=CC12CC3C(C1)C3C2,2.8626,77.94,-0.2473,-0.0199,0.2275,0.161785,28.669,-385.914992,-385.907963,-385.907018,-385.94652,9
48862,O=CC12CC3C(C1)C3O2,2.7261,70.43,-0.246,-0.0315,0.2145,0.137059,27.48,-421.831732,-421.824718,-421.823774,-421.864547,9
48863,O=CC12CC3C(C1)N3C2,1.9646,75.01,-0.2456,-0.0267,0.219,0.150201,27.708,-401.954617,-401.947728,-401.946783,-401.986042,9
48864,O=CC12CC3C(O1)C3O2,2.9961,62.61,-0.2556,-0.0481,0.2075,0.11294,25.969,-457.748489,-457.741818,-457.740874,-457.780249,9
48865,O=CC12CC3C(C13)C2=O,3.9821,70.31,-0.2473,-0.0358,0.2114,0.111893,27.498,-420.60015,-420.592828,-420.591884,-420.632355,9
48866,O=CC12CC3C(N13)C2=O,3.6017,66.79,-0.259,-0.0537,0.2052,0.100287,26.598,-436.643842,-436.636621,-436.635676,-436.676055,9
48867,O=CC12CC3C1N3C2=O,3.7793,66.42,-0.2571,-0.0461,0.211,0.100164,26.609,-436.643632,-436.636426,-436.635482,-436.675789,9
48868,O=CC12CN3C(C13)C2=O,2.948,66.79,-0.2538,-0.0521,0.2017,0.10011,26.64,-436.631775,-436.624583,-436.623639,-436.663877,9
48869,O=CC12NC3C(C13)C2=O,4.2768,66.78,-0.2401,-0.0494,0.1907,0.100213,26.91,-436.626402,-436.619209,-436.618265,-436.658467,9
48870,O=CC12OC3C(C13)C2=O,4.061,62.87,-0.2434,-0.0541,0.1893,0.087071,26.373,-456.50519,-456.498051,-456.497106,-456.537249,9
48871,O=CC12CC3C(C=C1)C23,3.0549,76.6,-0.2311,-0.0259,0.2052,0.136806,28.017,-384.667545,-384.660585,-384.659641,-384.698955,9
48872,O=CC12CC3C(C=C1)N23,3.0167,72.42,-0.2267,-0.035,0.1918,0.125004,27.259,-400.711297,-400.704372,-400.703428,-400.742739,9
48873,O=CC12CC3C1N3C=N2,1.936,68.31,-0.2585,-0.0436,0.2148,0.113218,26.191,-416.767001,-416.760157,-416.759213,-416.799037,9
48874,O=CC12CN3C(C=C1)C23,1.4016,73.12,-0.2418,-0.0357,0.2061,0.124944,27.269,-400.703404,-400.696516,-400.695572,-400.734801,9
48875,O=CC12NC3C(C=C1)C23,1.6455,72.92,-0.2263,-0.0412,0.1851,0.12484,27.615,-400.694117,-400.687159,-400.686214,-400.725656,9
48876,O=CC12OC3C(C=C1)C23,2.941,69.28,-0.2407,-0.0445,0.1962,0.112029,26.935,-420.580518,-420.573666,-420.572722,-420.612013,9
48877,O=CC12CC3C(CC1)C23,2.828,78.66,-0.2463,-0.0225,0.2238,0.16092,29.381,-385.883942,-385.876585,-385.875641,-385.915805,9
48878,O=CC12CC3C(CC1)N23,3.1701,74.76,-0.2449,-0.028,0.2169,0.14914,28.6,-401.929334,-401.922032,-401.921088,-401.961273,9
48879,O=CC12CC3C(CO1)C23,3.0517,71.57,-0.2531,-0.0322,0.2209,0.13653,28.001,-421.803653,-421.796504,-421.79556,-421.835352,9
48880,O=CC12CC3C(OC1)C23,2.8106,71.37,-0.2372,-0.0339,0.2033,0.136771,27.857,-421.799038,-421.791923,-421.790979,-421.830755,9
48881,O=CC12CC3C1N3CC2,2.0164,75.54,-0.2488,-0.029,0.2198,0.149138,28.472,-401.921514,-401.914311,-401.913367,-401.953259,9
48882,O=CC12CCC3C(O1)C23,2.5737,71.06,-0.2368,-0.0371,0.1997,0.136162,28.219,-421.799823,-421.792514,-421.791569,-421.832129,9
48883,O=CC12CN3C(CC1)C23,1.5052,74.9,-0.2369,-0.0318,0.205,0.149154,28.563,-401.919687,-401.912448,-401.911504,-401.951467,9
48884,O=CC12CN3C(CN1)C23,2.8683,71.47,-0.2271,-0.0373,0.1898,0.137741,27.89,-417.956905,-417.949785,-417.94884,-417.988597,9
48885,O=CC12CN3C(CO1)C23,2.7374,67.68,-0.2436,-0.0425,0.201,0.124757,27.167,-437.836782,-437.829738,-437.828794,-437.868513,9
48886,O=CC12COC3C(N1)C23,2.0959,67.47,-0.223,-0.0403,0.1828,0.125297,27.129,-437.836735,-437.829699,-437.828755,-437.868665,9
48887,O=CC12COC3C(O1)C23,2.097,63.93,-0.2305,-0.049,0.1815,0.111946,26.634,-457.709856,-457.702823,-457.701879,-457.74198,9
48888,O=CC12CC3C(C1)OC23,3.4626,72.68,-0.2451,-0.0293,0.2158,0.136973,27.307,-421.790289,-421.783426,-421.782482,-421.82182,9
48889,O=CC12CC3C(CC13)C2,2.9736,79.85,-0.2443,-0.0215,0.2228,0.161193,28.594,-385.869361,-385.862317,-385.861373,-385.900948,9
48890,O=CC12CC3C(CC13)O2,2.9357,72.41,-0.2544,-0.0362,0.2182,0.136473,27.507,-421.789053,-421.782106,-421.781162,-421.820805,9
48891,O=CC12CC3C(CN13)C2,2.8171,75.45,-0.2435,-0.0333,0.2102,0.149522,27.822,-401.902907,-401.895965,-401.895021,-401.934518,9
48892,O=CC12CC3C1CN3C2,2.1728,76.88,-0.2361,-0.0275,0.2086,0.149574,27.75,-401.895993,-401.889076,-401.888132,-401.927509,9
48893,O=CC12CC3CC1C3O2,4.1497,72.46,-0.2499,-0.0312,0.2188,0.13677,27.311,-421.787744,-421.78091,-421.779966,-421.819126,9
48894,O=CC12CC3NC1C3N2,2.3061,73.71,-0.242,-0.0315,0.2104,0.138371,27.296,-417.955032,-417.948221,-417.947277,-417.986403,9
48895,O=CC12CC3NC1C3O2,3.8363,70.37,-0.2474,-0.0328,0.2146,0.125315,26.651,-437.830487,-437.823777,-437.822832,-437.861751,9
48896,O=CC12CC3OC1C3N2,3.2801,69.31,-0.2487,-0.0359,0.2127,0.125426,26.665,-437.832028,-437.825291,-437.824346,-437.863405,9
48897,O=CC12CC3OC1C3O2,2.9244,65.92,-0.2564,-0.0372,0.2192,0.112462,25.982,-457.708096,-457.701474,-457.70053,-457.739328,9
48898,O=CC12CN3C(CC13)C2,2.7456,76.28,-0.2328,-0.0286,0.2041,0.149517,27.825,-401.902507,-401.895549,-401.894605,-401.934085,9
48899,O=CC12CC3C1C(=O)C23,2.5346,71.26,-0.2572,-0.043,0.2142,0.111932,27.189,-420.575427,-420.568218,-420.567274,-420.607491,9
48900,O=CC12CN3C1C(=O)C23,1.2168,67.64,-0.2508,-0.0542,0.1966,0.099698,26.708,-436.595699,-436.588507,-436.587563,-436.627831,9
48901,O=CC12NC3C1C(=O)C23,2.1029,67.48,-0.2456,-0.0501,0.1955,0.100225,26.606,-436.605248,-436.598159,-436.597214,-436.637188,9
48902,O=CC12OC3C1C(=O)C23,1.7883,63.77,-0.2511,-0.0557,0.1954,0.086922,26.243,-456.479858,-456.472818,-456.471873,-456.511753,9
48903,O=CC12CC3C1C2C3=O,3.1383,70.66,-0.2515,-0.0449,0.2066,0.111973,27.437,-420.602911,-420.595634,-420.59469,-420.63495,9
48904,O=CC12CC3C1N2C3=O,3.1753,66.85,-0.264,-0.0513,0.2126,0.100213,26.613,-436.647592,-436.640466,-436.639522,-436.679512,9
48905,O=CC12CC3N1C2C3=O,3.3603,67.34,-0.2626,-0.0605,0.2021,0.100281,26.553,-436.644511,-436.637352,-436.636408,-436.676489,9
48906,O=CC12CN3C1C2C3=O,2.6079,66.7,-0.2569,-0.0572,0.1997,0.100245,26.542,-436.636853,-436.629692,-436.628748,-436.668867,9
48907,O=CC12NC3C1C2C3=O,3.2938,67.03,-0.2408,-0.0534,0.1875,0.100182,26.916,-436.629279,-436.622084,-436.62114,-436.661285,9
48908,O=CC12OC3C1C2C3=O,2.2497,63.31,-0.247,-0.057,0.19,0.087232,26.26,-456.508937,-456.501852,-456.500908,-456.540823,9
48909,O=CC12CC3C1C=CC23,2.7933,77.21,-0.2236,-0.0369,0.1867,0.136668,27.825,-384.639705,-384.632693,-384.631749,-384.671345,9
48910,O=CC12CN3C1C=CC23,2.137,72.98,-0.2179,-0.0468,0.1711,0.124886,27.151,-400.665725,-400.658774,-400.65783,-400.69741,9
48911,O=CC12NC3C1C=CC23,3.5329,73.61,-0.2301,-0.0448,0.1853,0.125024,27.214,-400.67102,-400.664101,-400.663157,-400.702564,9
48912,O=CC12OC3C1C=CC23,4.2048,69.88,-0.2357,-0.0509,0.1847,0.11176,26.867,-420.546436,-420.539547,-420.538602,-420.577947,9
48913,O=CC12CC3C1CCC23,3.0547,80.27,-0.2422,-0.0264,0.2157,0.160978,28.947,-385.867955,-385.860613,-385.859669,-385.899954,9
48914,O=CC12CC3C1CCN23,2.0312,75.91,-0.2459,-0.0399,0.2059,0.148898,28.354,-401.897989,-401.890672,-401.889727,-401.930334,9
48915,O=CC12CC3C1COC23,2.7309,73.37,-0.2427,-0.0312,0.2116,0.136874,27.477,-421.787893,-421.780808,-421.779863,-421.819711,9
48916,O=CC12CN3C1CCC23,2.2857,76.23,-0.225,-0.0362,0.1888,0.149167,28.315,-401.895223,-401.88794,-401.886996,-401.927257,9
48917,O=CC12NC3C1COC23,2.95,69.99,-0.2463,-0.0365,0.2098,0.125279,26.814,-437.818468,-437.81151,-437.810565,-437.850126,9
48918,O=CC12OC3C1CCC23,4.591,72.9,-0.2413,-0.0355,0.2058,0.13624,27.925,-421.774643,-421.767457,-421.766513,-421.806475,9
48919,O=CC12OC3C1COC23,3.8357,66.36,-0.2518,-0.0407,0.2111,0.112051,26.43,-457.692111,-457.685194,-457.68425,-457.72374,9
48920,O=CC12CC3C1C1C2N31,2.1411,72.47,-0.2421,-0.032,0.2101,0.125083,26.118,-400.664466,-400.657887,-400.656943,-400.695622,9
48921,O=CC12CC3C4C(C13)N24,3.2317,71.86,-0.2372,-0.0345,0.2027,0.12483,26.269,-400.664165,-400.657512,-400.656568,-400.695499,9
48922,O=CC12CC3C4C(C14)C23,3.1161,75.83,-0.2376,-0.0227,0.2149,0.13678,27.02,-384.623544,-384.616859,-384.615914,-384.654752,9
48923,O=CC12CC3C4C(C14)N23,2.8358,71.46,-0.2367,-0.0365,0.2002,0.125022,26.182,-400.660662,-400.654043,-400.653099,-400.692043,9
48924,O=CC12CC3C4C1N4C23,2.1043,71.59,-0.2462,-0.0331,0.2131,0.125274,26.029,-400.667041,-400.66047,-400.659526,-400.698222,9
48925,O=CC12CN3C4C(C14)C23,2.8422,72.16,-0.229,-0.0305,0.1984,0.125117,26.137,-400.654369,-400.647796,-400.646851,-400.685557,9
48926,O=CC12NC3C4C1N4C23,1.7682,68.05,-0.2382,-0.0431,0.1951,0.113701,25.325,-416.701658,-416.695263,-416.694319,-416.732606,9
48927,O=CC12OC3C4C(C14)C23,4.3029,68.23,-0.2478,-0.0338,0.214,0.112435,25.603,-420.541179,-420.534741,-420.533797,-420.572202,9
48928,O=CC12OC3C4C1N4C23,2.5189,64.19,-0.2605,-0.0447,0.2158,0.100763,24.653,-436.582175,-436.575849,-436.574905,-436.613158,9
48929,O=CC12CC3C4C1C2N34,2.7425,72.31,-0.2415,-0.0298,0.2118,0.125359,26.297,-400.699734,-400.693092,-400.692147,-400.730876,9
48930,O=CC12CC3C4C3C1C24,3.0271,75.49,-0.2322,-0.0223,0.2099,0.13698,27.274,-384.65781,-384.651027,-384.650083,-384.6891,9
48931,O=CC12CC3C4C3N1C24,3.3684,71.76,-0.2374,-0.0297,0.2078,0.125413,26.324,-400.698829,-400.692255,-400.69131,-400.729844,9
48932,O=CC12CN3C4C3C1C24,1.3384,71.37,-0.2353,-0.0321,0.2032,0.125274,26.339,-400.696195,-400.689492,-400.688548,-400.727627,9
48933,O=CC12OC3C4C3C1C24,2.9828,67.99,-0.2441,-0.0313,0.2128,0.112722,25.78,-420.574424,-420.567962,-420.567018,-420.605363,9
48934,O=CC12CC3C=CC1C23,2.8982,78.71,-0.2324,-0.0309,0.2016,0.137003,27.949,-384.673933,-384.6669,-384.665956,-384.705397,9
48935,O=CC12CC3C=CC1N23,3.0529,74.74,-0.2285,-0.0402,0.1883,0.1254,27.062,-400.716094,-400.709222,-400.708278,-400.747432,9
48936,O=CC12CC3N=CN1C23,1.7675,69.74,-0.2594,-0.0519,0.2076,0.113724,25.978,-416.770423,-416.76373,-416.762785,-416.801675,9
48937,O=CC12NC3C=CC1C23,2.5052,75.57,-0.2264,-0.039,0.1874,0.125194,27.525,-400.701515,-400.694552,-400.693607,-400.732895,9
48938,O=CC12OC3C=CC1C23,2.555,72.54,-0.2351,-0.048,0.1871,0.11229,26.924,-420.588052,-420.581148,-420.580204,-420.619415,9
48939,O=CC12CC3CC(C1)C23,2.8907,79.82,-0.2422,-0.025,0.2172,0.160396,29.225,-385.862794,-385.855487,-385.854543,-385.894559,9
48940,O=CC12CC3CC(C1)N23,3.2133,75.31,-0.2357,-0.0343,0.2014,0.148799,28.424,-401.903075,-401.895838,-401.894894,-401.934926,9
48941,O=CC12CC3CC(O1)C23,2.8376,72.35,-0.2441,-0.0388,0.2053,0.136062,27.868,-421.784739,-421.777639,-421.776695,-421.816377,9
48942,O=CC12CC3CN(C1)C23,3.357,76.09,-0.2159,-0.0328,0.1831,0.148749,28.314,-401.892005,-401.884816,-401.883872,-401.923774,9
48943,O=CC12CC3OC(C1)C23,2.0162,72.45,-0.2467,-0.0331,0.2136,0.136257,27.728,-421.784496,-421.777448,-421.776504,-421.816115,9
48944,O=CC12CN3CC(N1)C23,3.0874,72.38,-0.2104,-0.0389,0.1715,0.137375,27.615,-417.933875,-417.92684,-417.925896,-417.965479,9
48945,O=CC12CN3CC(O1)C23,2.4654,68.56,-0.224,-0.0474,0.1765,0.124263,27.029,-437.811813,-437.804805,-437.803861,-437.843519,9
48946,O=CC12CC3CC1C2C3,3.4104,79.82,-0.2422,-0.0117,0.2306,0.162234,28.399,-385.922963,-385.916026,-385.915082,-385.954275,9
48947,O=CC12CC3CC1C2O3,2.9833,72.53,-0.2424,-0.0185,0.2239,0.137993,27.036,-421.838588,-421.831852,-421.830908,-421.869816,9
48948,O=CC12CC3CC1N2C3,3.3925,75.83,-0.2463,-0.0232,0.2231,0.150403,27.604,-401.960842,-401.954004,-401.95306,-401.992113,9
48949,O=CC12CC3OC1C2O3,1.7547,64.91,-0.2506,-0.027,0.2236,0.113814,25.532,-457.757126,-457.750611,-457.749666,-457.788291,9
48950,O=CC12OC3CC1C2C3,4.5643,72.97,-0.2475,-0.0183,0.2291,0.137793,27.055,-421.836795,-421.83009,-421.829145,-421.867954,9
48951,O=CC12OC3CC1C2O3,4.0937,65.53,-0.2526,-0.0273,0.2253,0.113631,25.544,-457.755885,-457.749411,-457.748467,-457.786949,9
48952,O=CC12CC3CC1CC23,2.7639,79.54,-0.2438,-0.0261,0.2177,0.161427,28.5,-385.87045,-385.863449,-385.862505,-385.901872,9
48953,O=CC12CC3CC1CN23,2.5755,75.33,-0.2408,-0.039,0.2018,0.149559,27.811,-401.90208,-401.895115,-401.894171,-401.933808,9
48954,O=CC12CC3CC1OC23,3.5495,72.17,-0.2439,-0.0326,0.2112,0.137122,27.166,-421.789995,-421.78318,-421.782236,-421.821378,9
48955,O=CC12CC3CN1CC23,3.1067,75.93,-0.2377,-0.034,0.2037,0.149584,27.804,-401.895529,-401.888598,-401.887654,-401.927049,9
48956,O=CC12CC3OC1CC23,2.5055,72.31,-0.2497,-0.0359,0.2138,0.136918,27.319,-421.789915,-421.783036,-421.782092,-421.821384,9
48957,O=CC12CN3CC1CC23,1.1758,75.63,-0.2272,-0.035,0.1922,0.149718,27.723,-401.895443,-401.888531,-401.887587,-401.926903,9
48958,O=CC12NC3CC1NC23,3.5824,72.4,-0.2304,-0.0359,0.1945,0.138224,27.244,-417.944625,-417.937784,-417.936839,-417.976082,9
48959,O=CC12NC3CC1OC23,2.2119,68.83,-0.2418,-0.0383,0.2035,0.125533,26.598,-437.826315,-437.819604,-437.81866,-437.857607,9
48960,O=CC12OC3CC1CC23,2.5159,71.9,-0.2523,-0.0396,0.2127,0.136901,27.339,-421.79199,-421.785081,-421.784137,-421.823551,9
48961,O=CC12OC3CC1NC23,3.4861,68.63,-0.242,-0.0415,0.2005,0.125417,26.59,-437.830327,-437.823575,-437.822631,-437.861723,9
48962,O=CC12OC3CC1OC23,2.6412,64.84,-0.2515,-0.0493,0.2022,0.112473,26.0,-457.708827,-457.702143,-457.701199,-457.740201,9
48963,O=CC12CC3CCC1C23,3.0573,80.26,-0.2419,-0.0218,0.22,0.161045,29.321,-385.89052,-385.883107,-385.882163,-385.922385,9
48964,O=CC12CC3CCC1N23,3.3824,76.55,-0.2427,-0.0295,0.2132,0.149403,28.512,-401.934728,-401.927432,-401.926488,-401.966543,9
48965,O=CC12CC3CCN1C23,3.4257,76.73,-0.2447,-0.0265,0.2182,0.149356,28.401,-401.928271,-401.921076,-401.920132,-401.959927,9
48966,O=CC12CC3COC1C23,3.475,73.53,-0.2353,-0.0263,0.209,0.136799,27.844,-421.806518,-421.799344,-421.7984,-421.838235,9
48967,O=CC12CC3OCC1C23,1.5302,72.84,-0.2482,-0.0321,0.2161,0.136941,27.783,-421.808377,-421.801221,-421.800277,-421.840095,9
48968,O=CC12CN3CCC1C23,2.306,76.45,-0.2321,-0.0298,0.2023,0.149436,28.365,-401.919688,-401.912458,-401.911513,-401.951413,9
48969,O=CC12NC3COC1C23,3.549,70.43,-0.225,-0.0324,0.1926,0.125128,27.266,-437.835195,-437.828143,-437.827199,-437.866793,9
48970,O=CC12OC3CCC1C23,3.0035,73.1,-0.2375,-0.0328,0.2047,0.136617,27.974,-421.806991,-421.799807,-421.798863,-421.838678,9
48971,O=CC12OC3COC1C23,3.2318,66.81,-0.2297,-0.0372,0.1924,0.112241,26.495,-457.718184,-457.711246,-457.710302,-457.74972,9
48972,O=CC12CC=C3CC1C23,2.1856,79.58,-0.2177,-0.0482,0.1695,0.135484,28.637,-384.596559,-384.589282,-384.588338,-384.628239,9
48973,O=CC12CC=C3CN1C23,2.4051,76.79,-0.2222,-0.0552,0.167,0.12383,27.906,-400.631032,-400.623904,-400.62296,-400.662478,9
48974,O=CC12CN=C3CC1N23,2.9987,71.05,-0.2495,-0.0643,0.1852,0.112412,26.778,-416.707293,-416.700362,-416.699418,-416.73867,9
48975,O=CC12CN=C3NC1C23,1.6336,71.26,-0.239,-0.0693,0.1697,0.111345,27.589,-416.66882,-416.661644,-416.6607,-416.700525,9
48976,O=CC12CN=C3OC1C23,1.3438,68.23,-0.2399,-0.0765,0.1635,0.098181,27.485,-436.547728,-436.540423,-436.539479,-436.579437,9
48977,O=CC12CC(CO1)C=C2,3.1947,72.51,-0.2532,-0.0318,0.2215,0.136906,28.251,-421.8285,-421.821362,-421.820418,-421.860134,9
48978,O=CC12CCC(C1)C=C2,2.7724,79.58,-0.2457,-0.0217,0.2239,0.161391,29.602,-385.911155,-385.903796,-385.902852,-385.942982,9
48979,O=CC12CCC(O1)C=C2,2.8951,71.96,-0.2502,-0.0311,0.2191,0.136754,28.442,-421.832247,-421.825002,-421.824058,-421.864046,9
48980,O=CC12COC(C1)C=C2,2.8033,72.38,-0.2497,-0.033,0.2167,0.137053,28.218,-421.82687,-421.81971,-421.818766,-421.858639,9
48981,O=CC12COC(O1)C=C2,1.3673,64.81,-0.2581,-0.0447,0.2135,0.112555,26.932,-457.751062,-457.744077,-457.743132,-457.782681,9
48982,O=CC12OCC(O1)C=C2,3.2785,64.63,-0.2588,-0.047,0.2118,0.112501,26.967,-457.749499,-457.742516,-457.741571,-457.781192,9
48983,O=CC12CC(CO1)CO2,3.5092,67.26,-0.2614,-0.0368,0.2246,0.136747,28.15,-458.972028,-458.964682,-458.963738,-459.00428,9
48984,O=CC12CCC(C1)OC2,1.6395,74.78,-0.2512,-0.0283,0.2228,0.161277,29.48,-423.049074,-423.041589,-423.040645,-423.081114,9
48985,O=CC12CCC(CC1)C2,2.8764,81.64,-0.2452,-0.0177,0.2275,0.185462,30.931,-387.129918,-387.122202,-387.121257,-387.162146,9
48986,O=CC12CCC(CC1)O2,2.952,74.08,-0.2533,-0.0278,0.2255,0.161045,29.732,-423.054208,-423.046577,-423.045633,-423.086563,9
48987,O=CC12CCC(CO1)C2,3.1082,74.7,-0.2501,-0.0273,0.2227,0.160984,29.644,-423.050153,-423.042614,-423.04167,-423.082258,9
48988,O=CC12CCC(CO1)O2,3.308,66.95,-0.2589,-0.0419,0.2169,0.136813,28.231,-458.976225,-458.968834,-458.967889,-459.008568,9
48989,O=CC12CCC(OC1)O2,2.4581,67.01,-0.2624,-0.0402,0.2222,0.136982,28.139,-458.977017,-458.96963,-458.968686,-459.009257,9
48990,O=CC12COC(C1)OC2,2.0039,67.45,-0.2618,-0.0398,0.222,0.137371,27.831,-458.973478,-458.966262,-458.965318,-459.005382,9
48991,O=CC12COC(CO1)C2,2.5702,67.76,-0.2529,-0.0383,0.2146,0.136679,28.245,-458.966595,-458.95926,-458.958316,-458.998603,9
48992,O=CC12CCC1=CCC2,2.6217,82.28,-0.2282,-0.0243,0.204,0.159888,30.762,-385.887508,-385.879598,-385.878654,-385.919918,9
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48999,N=C1OC2(CCC12)C=O,0.881,71.33,-0.2629,-0.0515,0.2114,0.123681,29.134,-437.877047,-437.869223,-437.868278,-437.90977,9
49000,N=C1OC2(CNC12)C=O,4.0043,68.34,-0.2494,-0.0528,0.1966,0.112133,28.501,-453.904755,-453.897051,-453.896107,-453.937367,9
49001,N=C1OC2(COC12)C=O,2.5784,64.58,-0.2743,-0.0602,0.2141,0.099705,27.358,-473.784079,-473.776562,-473.775618,-473.816586,9
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49003,O=CC12CC(=O)C1CO2,2.2049,66.49,-0.2611,-0.0555,0.2056,0.110368,28.694,-457.748103,-457.740229,-457.739284,-457.781075,9
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49006,O=CC12CCC1C(=O)O2,2.2122,66.15,-0.2736,-0.0563,0.2172,0.111729,28.073,-457.78093,-457.773276,-457.772332,-457.813541,9
49007,O=CC12CCN1C(=O)C2,1.5631,70.08,-0.2537,-0.0459,0.2078,0.123585,29.032,-437.88157,-437.873741,-437.872797,-437.914314,9
49008,O=CC12CNC1C(=O)N2,1.7031,67.86,-0.2389,-0.0498,0.189,0.112665,28.752,-453.933647,-453.925923,-453.924979,-453.966122,9
49009,O=CC12CNC1C(=O)O2,2.6383,63.25,-0.2546,-0.061,0.1936,0.100262,27.489,-473.812548,-473.805029,-473.804085,-473.844939,9
49010,O=CC12COC1C(=O)C2,2.7892,66.84,-0.2495,-0.0547,0.1947,0.110647,28.496,-457.742077,-457.734245,-457.7333,-457.775007,9
49011,O=CC12COC1C(=O)N2,2.3565,63.99,-0.257,-0.0583,0.1987,0.100093,27.652,-473.81174,-473.804167,-473.803223,-473.844191,9
49012,O=CC12COC1C(=O)O2,1.4986,59.46,-0.2795,-0.0695,0.21,0.087672,26.434,-493.689855,-493.682476,-493.681532,-493.722233,9
49013,O=CC12CCC1C1CC21,2.5305,78.85,-0.2447,-0.0209,0.2237,0.159376,30.402,-385.844039,-385.836289,-385.835345,-385.876626,9
49014,O=CC12CCC1C1CN21,3.1682,75.46,-0.2344,-0.0318,0.2025,0.147869,29.549,-401.884522,-401.87703,-401.876086,-401.916407,9
49015,O=CC12CCC1C1NC21,1.9871,75.98,-0.2326,-0.0251,0.2076,0.148152,29.554,-401.887775,-401.880259,-401.879315,-401.919767,9
49016,O=CC12CCC1C1OC21,2.1896,72.01,-0.2494,-0.0322,0.2172,0.135276,28.854,-421.771151,-421.763674,-421.76273,-421.803222,9
49017,O=CC12CCC1N1CC21,2.0972,75.85,-0.2364,-0.0303,0.2061,0.148042,29.447,-401.883603,-401.87615,-401.875205,-401.915446,9
49018,O=CC12CCN1C1CC21,3.0783,75.29,-0.2264,-0.0296,0.1967,0.147918,29.449,-401.88155,-401.874077,-401.873132,-401.913574,9
49019,O=CC12COC1C1CC21,2.6505,71.57,-0.2547,-0.0335,0.2212,0.13552,28.657,-421.764236,-421.756701,-421.755757,-421.797138,9
49020,O=CC12COC1C1CN21,2.3543,68.29,-0.2469,-0.0448,0.2021,0.12401,27.785,-437.803453,-437.796227,-437.795283,-437.83525,9
49021,O=CC12COC1C1NC21,1.115,68.75,-0.2427,-0.0371,0.2056,0.124251,27.782,-437.80444,-437.797236,-437.796292,-437.836208,9
49022,O=CC12COC1C1OC21,0.7024,64.85,-0.2615,-0.0443,0.2172,0.111434,27.041,-457.686878,-457.679734,-457.67879,-457.718685,9
49023,O=CC12NCC1N1CC21,1.0009,72.53,-0.2366,-0.0411,0.1954,0.136806,28.615,-417.924163,-417.916897,-417.915953,-417.955776,9
49024,O=CC12OCC1C1CC21,2.7162,71.89,-0.245,-0.0401,0.2049,0.13563,28.702,-421.769059,-421.761683,-421.760739,-421.800947,9
49025,O=CC12OCC1C1NC21,2.6575,68.66,-0.2366,-0.0417,0.1948,0.12406,27.945,-437.804932,-437.79768,-437.796736,-437.836743,9
49026,O=CC12OCC1C1OC21,2.4362,64.83,-0.2508,-0.0483,0.2025,0.111251,27.198,-457.68789400000003,-457.6807,-457.679755,-457.719763,9
49027,O=CC12OCC1N1CC21,2.441,68.49,-0.2415,-0.0491,0.1924,0.123825,27.895,-437.803141,-437.795892,-437.794948,-437.83494,9
49028,O=CC12CCC1C2C#C,2.7819,81.07,-0.2489,-0.0352,0.2137,0.134358,31.726,-384.640919,-384.632475,-384.63153,-384.673997,9
49029,O=CC12CCC1C2C#N,3.7971,75.1,-0.2685,-0.0519,0.2165,0.124106,29.613,-400.747348,-400.739263,-400.738319,-400.780272,9
49030,O=CC12CCN1C2C#C,3.6839,77.59,-0.2425,-0.0492,0.1933,0.122483,30.918,-400.672503,-400.664196,-400.663251,-400.705474,9
49031,O=CC12CCN1C2C#N,3.3868,71.56,-0.2671,-0.0669,0.2001,0.112147,28.884,-416.776716,-416.768756,-416.767812,-416.809524,9
49032,O=CC12CNC1C2C#N,4.8908,72.83,-0.2491,-0.052,0.1971,0.1126,29.039,-416.778115,-416.770153,-416.769209,-416.81091,9
49033,O=CC12COC1C2C#C,1.652,74.15,-0.2504,-0.0435,0.2069,0.110159,30.134,-420.551526,-420.543335,-420.542391,-420.584478,9
49034,O=CC12COC1C2C#N,3.5885,68.33,-0.275,-0.0608,0.2142,0.099911,28.03,-436.656729,-436.64891,-436.647966,-436.689494,9
49035,O=CC12NCC1C2C#N,4.7856,72.04,-0.2487,-0.0599,0.1888,0.112307,29.145,-416.775818,-416.767778,-416.766834,-416.808765,9
49036,O=CC12OCC1C2C#C,2.4908,74.27,-0.2449,-0.0474,0.1975,0.109992,30.257,-420.552077,-420.543857,-420.542913,-420.585049,9
49037,O=CC12OCC1C2C#N,3.9481,68.3,-0.271,-0.0649,0.2062,0.099738,28.154,-436.657338,-436.64949,-436.648546,-436.690123,9
49038,O=CC12CC=CC1CO2,2.5714,73.27,-0.246,-0.0351,0.2108,0.135999,28.828,-421.826719,-421.819118,-421.818174,-421.859075,9
49039,O=CC12CCC1C=CC2,2.6984,80.39,-0.2446,-0.0208,0.2238,0.160038,30.374,-385.90413,-385.896237,-385.895293,-385.936966,9
49040,O=CC12CCC1N=CO2,1.4033,69.13,-0.2538,-0.041,0.2127,0.124728,27.834,-437.896993,-437.889536,-437.888592,-437.929421,9
49041,O=CC12COC1C=CC2,1.3362,72.82,-0.2518,-0.0328,0.219,0.136391,28.568,-421.824068,-421.816505,-421.815561,-421.856527,9
49042,N=C1NC2COC12C=O,4.6754,68.02,-0.2462,-0.0426,0.2036,0.111765,28.891,-453.905215,-453.897254,-453.896309,-453.938407,9
49043,N=C1OC2CCC12C=O,2.5688,70.5,-0.2595,-0.0391,0.2203,0.123781,29.059,-437.874069,-437.866049,-437.865105,-437.907635,9
49044,N=C1OC2CNC12C=O,3.2269,67.46,-0.2487,-0.0545,0.1942,0.112616,28.236,-453.909578,-453.901942,-453.900998,-453.941999,9
49045,N=C1OC2COC12C=O,3.4415,63.51,-0.2646,-0.0554,0.2092,0.099484,27.517,-473.785639,-473.777924,-473.77698,-473.818788,9
49046,O=CC12CCC1CC2=O,2.8951,73.91,-0.245,-0.0436,0.2015,0.134514,30.214,-421.827595,-421.819287,-421.818342,-421.861376,9
49047,O=CC12CCC1NC2=O,3.8146,70.3,-0.2511,-0.0341,0.217,0.124178,29.277,-437.898283,-437.890265,-437.889321,-437.931422,9
49048,O=CC12CCC1OC2=O,3.5437,65.71,-0.2677,-0.048,0.2197,0.111919,27.952,-457.777617,-457.769825,-457.76888,-457.810716,9
49049,O=CC12CCN1CC2=O,3.3464,70.22,-0.2474,-0.0562,0.1911,0.122648,29.399,-437.858263,-437.850111,-437.849166,-437.891919,9
49050,O=CC12COC1CC2=O,1.107,66.86,-0.2565,-0.0547,0.2019,0.110588,28.542,-457.744545,-457.736527,-457.735583,-457.778011,9
49051,O=CC12NCC1CC2=O,3.2984,70.44,-0.2296,-0.0502,0.1794,0.122838,29.79,-437.860668,-437.852436,-437.851492,-437.89427,9
49052,O=CC12NCC1NC2=O,4.8306,67.41,-0.2367,-0.0486,0.1881,0.112895,28.575,-453.934278,-453.926535,-453.925591,-453.966764,9
49053,O=CC12NCC1OC2=O,4.2855,62.29,-0.252,-0.0612,0.1907,0.100133,27.498,-473.807517,-473.799789,-473.79884500000003,-473.840641,9
49054,O=CC12OCC1CC2=O,3.9736,66.63,-0.2424,-0.0527,0.1897,0.1103,28.741,-457.741861,-457.733774,-457.73283,-457.775484,9
49055,O=CC12OCC1NC2=O,4.8215,63.46,-0.2496,-0.0509,0.1987,0.099801,27.851,-473.810851,-473.803044,-473.8021,-473.843943,9
49056,O=CC12OCC1OC2=O,4.4577,58.73,-0.2694,-0.0666,0.2028,0.087565,26.475,-493.688163,-493.680628,-493.679684,-493.721054,9
49057,O=CC12CCC1CC=C2,2.8417,80.65,-0.237,-0.0216,0.2154,0.160072,30.409,-385.902882,-385.895001,-385.894057,-385.93558,9
49058,O=CC12CCC1OC=N2,2.0626,68.24,-0.2455,-0.0358,0.2097,0.124646,27.864,-437.895902,-437.888275,-437.88733,-437.929255,9
49059,O=CC12CCN1CC=C2,3.2025,77.29,-0.222,-0.0294,0.1927,0.148324,29.55,-401.939157,-401.931377,-401.930433,-401.971857,9
49060,O=CC12COC1CC=C2,2.9383,73.85,-0.2479,-0.0348,0.2132,0.136215,28.727,-421.824451,-421.816797,-421.815853,-421.857051,9
49061,O=CC12OCC1CC=C2,2.4866,73.17,-0.2424,-0.036,0.2063,0.135911,28.919,-421.823434,-421.815649,-421.814705,-421.856464,9
49062,O=CC12CCC1CCC2,2.6417,82.04,-0.245,-0.0209,0.224,0.183974,31.911,-387.109556,-387.10129,-387.100346,-387.142912,9
49063,O=CC12CCC1CCO2,3.1516,75.0,-0.2465,-0.0276,0.2189,0.159741,30.547,-423.035204,-423.027189,-423.026245,-423.068076,9
49064,O=CC12CCC1COC2,2.701,75.15,-0.2473,-0.0299,0.2173,0.160099,30.231,-423.030025,-423.021994,-423.021049,-423.063318,9
49065,O=CC12CCC1OCC2,2.767,75.35,-0.2468,-0.0266,0.2202,0.160047,30.34,-423.033365,-423.025387,-423.024442,-423.06642,9
49066,O=CC12CCC1OCO2,2.0995,68.07,-0.2552,-0.0358,0.2194,0.135844,28.913,-458.959428,-458.951695,-458.95075,-458.992081,9
49067,O=CC12CCCC1CO2,2.6488,74.85,-0.2438,-0.0319,0.2119,0.159935,30.393,-423.036926,-423.028954,-423.02801,-423.069676,9
49068,O=CC12CCOC1CN2,3.0038,71.73,-0.2367,-0.0293,0.2075,0.148904,29.629,-439.074295,-439.06654,-439.065596,-439.106776,9
49069,O=CC12CCOC1CO2,1.8866,68.28,-0.2525,-0.0395,0.213,0.135941,28.849,-458.956371,-458.948642,-458.947698,-458.988962,9
49070,O=CC12COC1CCC2,1.1708,75.03,-0.2562,-0.032,0.2242,0.160244,30.158,-423.035626,-423.02774,-423.026796,-423.068291,9
49071,O=CC12COC1CCO2,2.7288,68.01,-0.256,-0.0405,0.2156,0.135913,28.839,-458.956272,-458.948544,-458.9476,-458.988874,9
49072,O=CC12COC1COC2,1.9066,67.94,-0.2619,-0.0408,0.2211,0.136392,28.422,-458.945536,-458.937813,-458.936869,-458.978406,9
49073,O=CC12COCC1CO2,2.341,68.03,-0.2481,-0.0419,0.2062,0.136105,28.664,-458.952568,-458.944856,-458.943912,-458.985149,9
49074,O=CC12CCC3C1CC23,2.8994,79.85,-0.2432,-0.024,0.2192,0.161177,28.894,-385.866355,-385.859162,-385.858218,-385.897983,9
49075,O=CC12CCC3C1CN23,2.4702,75.9,-0.2393,-0.0352,0.2042,0.149051,28.312,-401.893137,-401.885915,-401.884971,-401.925037,9
49076,O=CC12CCC3C1OC23,2.9025,71.93,-0.2343,-0.0298,0.2045,0.136522,27.864,-421.777105,-421.770025,-421.769081,-421.808685,9
49077,O=CC12CCN3C1CC23,1.4328,76.0,-0.2324,-0.0338,0.1986,0.149141,28.304,-401.896031,-401.888885,-401.887941,-401.927738,9
49078,O=CC12COC3C1CC23,2.7903,72.4,-0.25,-0.0347,0.2153,0.137075,27.446,-421.785763,-421.778825,-421.777881,-421.817192,9
49079,O=CC12COC3C1NC23,2.8336,68.72,-0.241,-0.0337,0.2073,0.125605,26.726,-437.818451,-437.811615,-437.810671,-437.849828,9
49080,O=CC12COC3C1OC23,1.4449,64.73,-0.2459,-0.0413,0.2045,0.112346,26.383,-457.693006,-457.686181,-457.685237,-457.72443,9
49081,O=CC12NCC3C1NC23,3.9509,73.02,-0.2256,-0.0262,0.1994,0.138231,27.655,-417.938604,-417.931686,-417.930742,-417.969898,9
49082,O=CC12NCC3C1OC23,3.0035,69.01,-0.2288,-0.0336,0.1952,0.125007,27.308,-437.814909,-437.808005,-437.807061,-437.846236,9
49083,O=CC12OCC3C1CC23,2.8497,72.34,-0.2493,-0.0365,0.2128,0.136648,27.548,-421.786167,-421.779095,-421.778151,-421.818203,9
49084,O=CC12OCC3C1NC23,4.8878,69.49,-0.2365,-0.0276,0.2089,0.125353,26.779,-437.815253,-437.808442,-437.807498,-437.846553,9
49085,O=CC12OCC3C1OC23,3.6907,65.47,-0.2414,-0.0355,0.2059,0.112159,26.395,-457.691004,-457.68422,-457.683276,-457.722313,9
49086,O=CC12CCC3CC1C23,2.9434,79.48,-0.2449,-0.0198,0.2251,0.161036,29.268,-385.888371,-385.881038,-385.880094,-385.920079,9
49087,O=CC12CCC3CC1N23,3.3739,75.75,-0.2454,-0.0254,0.22,0.149453,28.443,-401.932926,-401.925741,-401.924796,-401.964517,9
49088,O=CC12CCC3CN1C23,3.5066,75.87,-0.24,-0.0245,0.2155,0.149397,28.434,-401.924876,-401.917734,-401.91679,-401.956385,9
49089,O=CC12CCC3OC1C23,2.6995,72.54,-0.2374,-0.0247,0.2126,0.136635,27.974,-421.805398,-421.79824,-421.797296,-421.837022,9
49090,O=CC12CCN3CC1C23,2.559,76.43,-0.2345,-0.0245,0.2099,0.149439,28.331,-401.919312,-401.912177,-401.911233,-401.950826,9
49091,O=CC12COC3CC1C23,1.4706,72.17,-0.2529,-0.0311,0.2218,0.13701,27.712,-421.805678,-421.798586,-421.797642,-421.83728,9
49092,O=CC12COC3CN1C23,2.7313,68.65,-0.2497,-0.0363,0.2134,0.125263,26.93,-437.840453,-437.833535,-437.832591,-437.871864,9
49093,O=CC12NCC3OC1C23,3.0447,69.47,-0.221,-0.0307,0.1903,0.124943,27.459,-437.836616,-437.82956,-437.828616,-437.868122,9
49094,O=CC12OCC3CC1C23,3.2507,72.68,-0.2398,-0.0264,0.2135,0.136698,27.81,-421.805788,-421.79871,-421.797766,-421.837285,9
49095,O=CC12OCC3NC1C23,3.3409,69.06,-0.2263,-0.0297,0.1966,0.125011,27.267,-437.834308,-437.827326,-437.826382,-437.865756,9
49096,O=CC12OCC3OC1C23,2.8629,65.93,-0.2304,-0.0332,0.1971,0.112209,26.485,-457.717235,-457.710355,-457.709411,-457.748629,9
49097,C#CC1=C(CCC1)C=O,3.3507,88.62,-0.2445,-0.0728,0.1718,0.135179,31.727,-384.696235,-384.687628,-384.686683,-384.729705,9
49098,C1CC(=C(C1)C#N)C=O,4.0254,81.29,-0.2687,-0.0956,0.1731,0.124847,29.694,-400.798597,-400.790313,-400.789369,-400.83197,9
49099,C#CC1=C(COC1)C=O,3.2881,81.65,-0.2486,-0.0847,0.164,0.110757,30.201,-420.60976900000003,-420.601161,-420.600217,-420.643932,9
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49416,O=CN1C2C3C=CC1C23,3.8458,73.78,-0.2279,-0.0117,0.2162,0.125901,26.611,-400.726356,-400.719705,-400.718761,-400.757471,9
49417,O=CC1C2C3C=CC2C13,2.4522,77.55,-0.2284,-0.0267,0.2017,0.136674,27.39,-384.63698,-384.630084,-384.62914,-384.668505,9
49418,O=CC1C2C3C=CC2N13,2.2787,73.62,-0.2282,-0.0378,0.1904,0.124879,26.746,-400.663601,-400.656777,-400.655833,-400.695093,9
49419,O=CN1C2C3C=CC2C13,3.9625,74.73,-0.2332,-0.0171,0.2161,0.125182,26.666,-400.687983,-400.681295,-400.680351,-400.719178,9
49420,O=CC1C2C3CC1CC23,2.5252,77.46,-0.2443,-0.0192,0.2251,0.16199,28.156,-385.911889,-385.904951,-385.904007,-385.943417,9
49421,O=CC1C2C3CC1CN23,1.0357,73.94,-0.2409,-0.0278,0.2131,0.150467,27.184,-401.950672,-401.94388,-401.942936,-401.982073,9
49422,O=CC1C2C3CC1OC23,2.0658,70.34,-0.2419,-0.0278,0.2141,0.137913,26.699,-421.828122,-421.821384,-421.82044,-421.85974,9
49423,O=CC1C2C3CN1CC23,3.3636,73.86,-0.2446,-0.0236,0.2209,0.150614,27.194,-401.940368,-401.933663,-401.932719,-401.971551,9
49424,O=CC1C2C3OC1OC23,2.7777,63.54,-0.2519,-0.0293,0.2226,0.113796,25.248,-457.74976,-457.743286,-457.742342,-457.781123,9
49425,O=CC1C2CC3C(C2)N13,2.3994,73.56,-0.2514,-0.0267,0.2247,0.15016,27.332,-401.952099,-401.945254,-401.94431,-401.983632,9
49426,O=CN1C2C3CC1CC23,4.1878,76.64,-0.2271,0.0371,0.2642,0.15107,27.236,-401.976497,-401.969698,-401.968754,-402.008827,9
49427,O=CC1C2C3CC=C1C23,3.2269,79.56,-0.2234,-0.0522,0.1712,0.135723,28.168,-384.591933,-384.584791,-384.583846,-384.62385,9
49428,O=CC1C2C3CN=C1N23,1.4993,69.69,-0.2516,-0.0604,0.1913,0.112514,26.186,-416.702878,-416.695943,-416.694999,-416.734712,9
49429,O=CC1C2C3N2CC=C13,1.9673,74.49,-0.2222,-0.0631,0.1591,0.123609,27.441,-400.620546,-400.613405,-400.612461,-400.652588,9
49430,O=CC1N2C3CC=C1C23,2.0168,75.21,-0.2195,-0.0461,0.1733,0.123674,27.55,-400.624618,-400.61754,-400.616596,-400.656235,9
49431,O=CN1C2C3CC=C1C23,4.1151,77.39,-0.2076,-0.0603,0.1473,0.124226,27.355,-400.637559,-400.630674,-400.62973,-400.668791,9
49432,O=CN1C2C3CN=C1C23,5.5076,73.17,-0.225,-0.0692,0.1558,0.111983,26.786,-416.690506,-416.683629,-416.682685,-416.721816,9
49433,O=CC1C2C3C1CCN23,2.5337,75.95,-0.2472,-0.0245,0.2227,0.149352,28.07,-401.919752,-401.91257,-401.911626,-401.951713,9
49434,O=CC1C2C3CCC1C23,2.6393,77.52,-0.2374,-0.0189,0.2185,0.160906,29.012,-385.880068,-385.872753,-385.871809,-385.91199,9
49435,O=CC1C2C3CCC1N23,1.3828,73.84,-0.2337,-0.0273,0.2064,0.14943,28.095,-401.925066,-401.917842,-401.916898,-401.957,9
49436,O=CC1C2C3CCN1C23,2.9407,74.43,-0.2272,-0.0252,0.2019,0.149317,28.05,-401.909061,-401.901998,-401.901054,-401.940628,9
49437,O=CC1C2C3COC1C23,3.8864,71.34,-0.2402,-0.0268,0.2134,0.136982,27.491,-421.798725,-421.791583,-421.790639,-421.83098,9
49438,O=CC1C2C3OCC1C23,3.3729,70.51,-0.2386,-0.02,0.2186,0.136847,27.386,-421.797647,-421.790637,-421.789693,-421.829308,9
49439,O=CC1C2CCC3C2N13,3.4021,74.18,-0.2331,-0.0298,0.2033,0.149349,28.075,-401.915377,-401.908241,-401.907296,-401.947013,9
49440,O=CC1C2OCC3C2N13,2.7232,67.2,-0.2423,-0.0324,0.2099,0.125231,26.538,-437.833902,-437.827001,-437.826057,-437.865417,9
49441,O=CN1C2C3CCC1C23,4.0013,75.54,-0.2277,0.0245,0.2522,0.150167,27.885,-401.94581,-401.938799,-401.937855,-401.977318,9
49442,O=CN1C2C3OCC1C23,4.0069,68.52,-0.228,0.0164,0.2444,0.12612,26.183,-437.859259,-437.852614,-437.85167,-437.890409,9
49443,O=CC1C2C3CCC2C13,3.3264,80.62,-0.2414,-0.0212,0.2202,0.161165,28.647,-385.86425,-385.85701,-385.856066,-385.89618,9
49444,O=CC1C2C3CCC2N13,2.266,76.13,-0.2394,-0.0331,0.2062,0.14908,27.955,-401.891978,-401.884782,-401.883838,-401.92397,9
49445,O=CC1C2C3CCN2C13,1.577,76.27,-0.2415,-0.0308,0.2107,0.149113,27.858,-401.894524,-401.887406,-401.886462,-401.926301,9
49446,O=CC1C2C3COC2C13,2.2417,73.38,-0.2491,-0.0259,0.2232,0.137108,27.116,-421.783922,-421.776992,-421.776048,-421.81557,9
49447,O=CN1C2C3CCC2C13,4.2625,77.6,-0.2298,0.0198,0.2495,0.149649,27.777,-401.915754,-401.908728,-401.907784,-401.947359,9
49448,O=CN1C2C3COC2C13,3.0545,70.05,-0.2384,0.0118,0.2503,0.125481,26.297,-437.832863,-437.82612,-437.825176,-437.864259,9
49449,O=CC1C2C=CC(=O)C12,4.0593,72.44,-0.2471,-0.0728,0.1743,0.112712,27.798,-420.647324,-420.639918,-420.638973,-420.679625,9
49450,O=CN1C2C=CC(=O)C12,2.1244,70.06,-0.2497,-0.0775,0.1721,0.100919,26.899,-436.695022,-436.687717,-436.686773,-436.727223,9
49451,N=CN1C2C=CC1C2=O,2.8397,73.09,-0.2423,-0.0127,0.2295,0.113277,27.575,-416.77142,-416.76425,-416.763306,-416.803171,9
49452,O=CC1C2C=CC1C2=O,2.3721,71.48,-0.2428,-0.0375,0.2054,0.112185,27.771,-420.613319,-420.605953,-420.605009,-420.64563,9
49453,O=CN1C2C=CC1C2=O,2.8019,68.67,-0.2586,-0.023,0.2356,0.10079,26.715,-436.670239,-436.66314,-436.662196,-436.702138,9
49454,O=CC1C2C=CC1C=C2,2.4672,75.07,-0.2289,-0.0206,0.2083,0.136883,28.096,-384.680829,-384.673836,-384.672892,-384.712307,9
49455,O=CN1C2C=CC1C=C2,4.0849,72.8,-0.2244,-0.0289,0.1956,0.125828,27.222,-400.7379,-400.731135,-400.73019,-400.769182,9
49456,N=C1CC2C(O1)C2C=O,3.5655,70.84,-0.2523,-0.0324,0.2199,0.124747,28.554,-437.894127,-437.88652,-437.885576,-437.926788,9
49457,N=C1OC2C(O1)C2C=O,3.9517,63.82,-0.2584,-0.0399,0.2185,0.100589,26.917,-473.818512,-473.811184,-473.81024,-473.851009,9
49458,O=CC1C2CC(=O)CC12,3.9924,73.01,-0.2518,-0.0314,0.2204,0.135806,29.606,-421.853909,-421.846091,-421.845147,-421.886733,9
49459,O=CC1C2CC(=O)CN12,3.8549,69.67,-0.2366,-0.0503,0.1862,0.12394,28.655,-437.889494,-437.881939,-437.880995,-437.921641,9
49460,O=CC1C2CC(=O)NC12,3.8934,69.98,-0.2463,-0.0321,0.2142,0.125183,28.88,-437.92221,-437.914549,-437.913605,-437.954864,9
49461,O=CC1C2CC(=O)OC12,4.3389,65.89,-0.2586,-0.0384,0.2203,0.112543,27.6,-457.795809,-457.788369,-457.787424,-457.828356,9
49462,O=CC1C2NC(=O)NC12,3.6016,66.49,-0.2487,-0.0312,0.2175,0.11378,28.585,-453.979225,-453.971577,-453.970633,-454.011776,9
49463,O=CC1C2NC(=O)OC12,4.509,62.65,-0.2564,-0.0379,0.2185,0.101186,27.227,-473.853617,-473.846199,-473.845255,-473.886122,9
49464,O=CC1C2OC(=O)OC12,4.459,58.88,-0.268,-0.046,0.2219,0.088688,25.718,-493.72592,-493.71879,-493.717846,-493.75831,9
49465,O=CN1C2CC(=O)CC12,4.2185,69.03,-0.2566,-0.0328,0.2237,0.124314,28.492,-437.910112,-437.902466,-437.901522,-437.942841,9
49466,O=CC1C2C(CN12)C#C,1.6542,76.96,-0.2472,-0.046,0.2013,0.122715,30.526,-400.665264,-400.657054,-400.65611,-400.69826,9
49467,O=CC1C2C(CN12)C#N,3.8867,71.34,-0.2692,-0.0612,0.2079,0.11248,28.406,-416.771747,-416.76392,-416.762976,-416.804525,9
49468,O=CC1C2CC(C#C)C12,3.5043,79.04,-0.2367,-0.0183,0.2185,0.134724,31.378,-384.62996,-384.621658,-384.620714,-384.663138,9
49469,O=CC1C2CC(C#C)N12,0.8907,74.49,-0.2454,-0.0383,0.2071,0.122575,30.566,-400.661122,-400.652903,-400.651959,-400.69406,9
49470,O=CC1C2CC(C#N)C12,5.7916,73.73,-0.2509,-0.0316,0.2192,0.124431,29.302,-400.736281,-400.728324,-400.72738,-400.769309,9
49471,O=CC1C2CC(C#N)N12,4.3106,69.3,-0.2671,-0.0555,0.2116,0.112213,28.556,-416.766123,-416.758167,-416.757222,-416.799381,9
49472,O=CC1C2NC(C#N)C12,6.5925,70.25,-0.2384,-0.0281,0.2103,0.112621,28.834,-416.767208,-416.759334,-416.758389,-416.800196,9
49473,O=CC1C2OC(C#C)C12,3.2707,71.95,-0.2367,-0.0223,0.2144,0.110305,29.842,-420.543523,-420.535467,-420.534523,-420.57655,9
49474,O=CC1C2OC(C#N)C12,5.4857,66.73,-0.2534,-0.0374,0.2159,0.09982,27.896,-436.64588,-436.63813,-436.637186,-436.678806,9
49475,O=CN1C2CC(C#C)C12,3.3536,75.07,-0.248,-0.0019,0.2461,0.123235,30.19,-400.686028,-400.677964,-400.67702,-400.718862,9
49476,O=CN1C2CC(C#N)C12,4.5488,72.36,-0.2613,-0.0145,0.2468,0.112584,28.424,-416.789221,-416.781367,-416.780423,-416.822245,9
49477,N=C1C2CC(C2)N1C=O,5.1228,75.37,-0.2505,-0.0143,0.2362,0.138693,27.932,-418.021638,-418.014477,-418.013533,-418.053437,9
49478,N=CN1C2CC(C2)C1=O,5.5231,76.41,-0.2386,-0.0111,0.2276,0.138137,28.347,-418.013828,-418.006411,-418.005467,-418.046182,9
49479,O=CC1C2CC(C2)C1=O,2.8459,72.85,-0.2451,-0.0355,0.2096,0.136722,28.372,-421.841645,-421.834242,-421.833298,-421.873813,9
49480,O=C[C-]1C2CC([NH2+]2)C1=O,2.7215,73.41,-0.2323,-0.0847,0.1476,0.124286,30.663,-437.922573,-437.914005,-437.913061,-437.956343,9
49481,O=CN1C2CC(C2)C1=O,6.2239,71.23,-0.25,-0.027,0.2231,0.125834,27.336,-437.914476,-437.907275,-437.906331,-437.946547,9
49482,O=CC1C2C(CN12)C=O,2.9599,71.36,-0.2563,-0.0531,0.2031,0.122739,29.334,-437.842162,-437.83394,-437.832996,-437.875835,9
49483,O=CC1C2CC(C=O)C12,5.1461,73.62,-0.234,-0.0363,0.1977,0.134539,30.09,-421.807553,-421.799342,-421.798398,-421.840688,9
49484,O=CC1C2CC(C=O)N12,3.9695,70.26,-0.2432,-0.0474,0.1958,0.122731,29.205,-437.84087,-437.832906,-437.831962,-437.873482,9
49485,O=CC1C2CN(C=O)C12,4.3272,71.94,-0.2456,-0.0371,0.2085,0.123571,29.171,-437.870522,-437.862414,-437.861469,-437.904121,9
49486,O=CC1C2OC(C=O)C12,5.181,66.69,-0.2423,-0.0468,0.1955,0.110206,28.678,-457.719003,-457.710996,-457.710052,-457.752278,9
49487,O=CC1CC2C1N2C=O,1.323,73.18,-0.2516,-0.0392,0.2124,0.122712,29.437,-437.85899,-437.850726,-437.849782,-437.892734,9
49488,O=CC1C2CC1(C2)C#C,2.9249,81.36,-0.2472,-0.0316,0.2156,0.134955,30.959,-384.611071,-384.60297,-384.602026,-384.644146,9
49489,O=CC1C2CC1(C2)C#N,5.5427,74.86,-0.2656,-0.046,0.2196,0.124662,28.72,-400.716903,-400.709215,-400.708271,-400.749497,9
49490,O=CC1C2CC1(N2)C#N,5.1936,71.42,-0.2583,-0.055,0.2034,0.112854,28.205,-416.74622,-416.738565,-416.737621,-416.778907,9
49491,O=CC1C2CC1(O2)C#C,1.0555,73.15,-0.2465,-0.0445,0.202,0.109903,29.915,-420.519378,-420.511373,-420.510429,-420.552322,9
49492,O=CC1C2CC1(O2)C#N,4.7139,67.39,-0.2675,-0.0602,0.2073,0.099541,27.904,-436.620997,-436.613345,-436.6124,-436.653733,9
49493,O=CC1N2CC1(C2)C#C,3.3186,77.01,-0.253,-0.0422,0.2107,0.123112,30.036,-400.63228,-400.624352,-400.623408,-400.66497,9
49494,O=CC1N2CC1(C2)C#N,2.1782,71.23,-0.2717,-0.0586,0.2132,0.112797,28.044,-416.73614,-416.72854,-416.727596,-416.768689,9
49495,O=CN1C2CC1(C2)C#C,3.7977,78.37,-0.2392,0.0009,0.2401,0.123224,30.111,-400.662472,-400.654577,-400.653632,-400.695016,9
49496,O=CN1C2CC1(C2)C#N,3.7502,72.65,-0.258,-0.0192,0.2388,0.112832,28.117,-416.764698,-416.75714,-416.756196,-416.79707,9
49497,O=CC1C2CC1(C2)C=O,3.3626,74.2,-0.2491,-0.041,0.2081,0.134803,29.7,-421.786862,-421.778739,-421.777795,-421.820271,9
49498,O=CC1C2CC1(N2)C=O,2.3073,70.75,-0.2463,-0.0528,0.1936,0.123144,29.148,-437.819208,-437.811121,-437.810177,-437.85269,9
49499,O=CC1C2CC1(O2)C=O,3.3558,67.48,-0.2546,-0.0621,0.1925,0.109553,29.091,-457.693982,-457.685768,-457.684824,-457.728084,9
49500,O=CC1N2CC1(C2)C=O,1.6517,69.95,-0.2388,-0.0516,0.1872,0.122866,29.07,-437.806267,-437.798156,-437.797211,-437.839877,9
49501,O=CN1C2CC1(C2)C=O,4.8803,71.76,-0.242,-0.053,0.189,0.123284,28.969,-437.837022,-437.829129,-437.828185,-437.869872,9
49502,N=C1OC2CC1C2C=O,2.5899,71.31,-0.2651,-0.0471,0.2179,0.125292,27.638,-437.878336,-437.871124,-437.870179,-437.910335,9
49503,O=CC1C2CC(=O)C1N2,4.0585,68.75,-0.2387,-0.0437,0.195,0.124861,27.985,-437.870741,-437.863376,-437.862432,-437.903002,9
49504,O=CC1C2CC(=O)C1O2,2.8239,64.69,-0.2422,-0.0492,0.193,0.111981,27.361,-457.752117,-457.744807,-457.743863,-457.784411,9
49505,O=CC1C2CC1C(=O)C2,3.0852,72.98,-0.2415,-0.0394,0.2021,0.136491,28.549,-421.839427,-421.83199,-421.831045,-421.871637,9
49506,O=CC1C2CC1C(=O)N2,3.5884,69.95,-0.249,-0.0455,0.2035,0.125367,28.059,-437.896326,-437.889015,-437.888071,-437.928362,9
49507,O=CC1C2CC1C(=O)O2,3.0021,65.58,-0.2693,-0.0537,0.2155,0.113169,26.654,-457.779102,-457.772048,-457.771104,-457.810999,9
49508,O=CC1C2CN1CC2=O,1.7487,68.87,-0.2318,-0.045,0.1868,0.124618,27.801,-437.862612,-437.855254,-437.85431,-437.894959,9
49509,O=CN1C2CC1C(=O)C2,4.6058,71.17,-0.2417,-0.0276,0.2141,0.125047,27.801,-437.894465,-437.887158,-437.886214,-437.926698,9
49510,O=CC1C2CC1C1CC21,2.5895,78.97,-0.2494,-0.0219,0.2276,0.161037,28.934,-385.854484,-385.84738,-385.846436,-385.886043,9
49511,O=CC1C2CC1C1NC21,3.4222,75.75,-0.2371,-0.0174,0.2197,0.149588,28.083,-401.897371,-401.890425,-401.889481,-401.92882,9
49512,O=CC1C2CC1C1OC21,2.1799,71.26,-0.2531,-0.0251,0.228,0.136862,27.335,-421.780508,-421.773659,-421.772715,-421.811909,9
49513,O=CC1C2CC1N1CC21,2.7824,75.83,-0.2369,-0.0294,0.2075,0.149318,28.086,-401.890809,-401.88381,-401.882866,-401.922367,9
49514,O=CC1C2CN1C1CC21,2.5279,75.07,-0.236,-0.0272,0.2088,0.148978,28.257,-401.877434,-401.870374,-401.86943,-401.909208,9
49515,O=CC1C2NC1C1OC21,4.2835,68.02,-0.2392,-0.0236,0.2155,0.12547,26.792,-437.816915,-437.810077,-437.809133,-437.848608,9
49516,O=CC1C2OC1C1CC21,3.0894,71.72,-0.2425,-0.0253,0.2172,0.136922,27.764,-421.774417,-421.767451,-421.766507,-421.806001,9
49517,O=CC1C2OC1C1NC21,4.1221,68.29,-0.2392,-0.0234,0.2157,0.125321,26.967,-437.813796,-437.806958,-437.806014,-437.845358,9
49518,O=CC1C2OC1C1OC21,2.8949,64.05,-0.2462,-0.0316,0.2146,0.11248,26.243,-457.694653,-457.687903,-457.686959,-457.726179,9
49519,O=CN1C2CC1C1CC21,4.1663,76.47,-0.2378,0.0268,0.2646,0.149898,28.007,-401.919382,-401.912467,-401.911523,-401.950766,9
49520,O=CN1C2CC1C1NC21,5.1909,72.63,-0.2294,0.0357,0.2651,0.138423,27.108,-417.958962,-417.95229,-417.951346,-417.989946,9
49521,O=CN1C2CC1C1OC21,5.0196,68.52,-0.2391,0.0242,0.2633,0.125711,26.322,-437.841272,-437.834681,-437.833737,-437.87225,9
49522,O=CC1C2CC1C21CC1,3.0798,82.22,-0.241,-0.0238,0.2172,0.159044,30.874,-385.822388,-385.814474,-385.81353,-385.855058,9
49523,O=CC1C2CC1C21CN1,2.501,78.56,-0.2452,-0.0265,0.2188,0.147986,29.909,-401.864732,-401.857015,-401.856071,-401.897216,9
49524,O=CC1C2CC1C21CO1,1.36,74.6,-0.251,-0.0295,0.2216,0.135319,29.148,-421.748614,-421.741008,-421.740063,-421.781031,9
49525,O=CC1C2CN1C21CC1,3.5478,78.32,-0.2417,-0.0333,0.2084,0.147048,30.04,-401.847121,-401.839407,-401.838463,-401.879315,9
49526,O=CC1C2NC1C21NC1,4.168,74.92,-0.2347,-0.024,0.2108,0.136478,29.21,-417.90032,-417.892686,-417.891742,-417.932752,9
49527,O=CC1C2NC1C21CO1,2.6575,71.08,-0.2385,-0.0264,0.2122,0.123845,28.44,-437.783548,-437.776036,-437.775092,-437.815873,9
49528,O=CC1C2OC1C21CC1,3.1906,74.72,-0.2353,-0.0282,0.207,0.134393,29.785,-421.733795,-421.726021,-421.725077,-421.766283,9
49529,O=CC1C2OC1C21NC1,3.1465,71.06,-0.2402,-0.0316,0.2086,0.123197,28.849,-437.774987,-437.767387,-437.766442,-437.807358,9
49530,O=CN1C2CC1C21CC1,3.8493,78.34,-0.2333,0.0157,0.249,0.147545,29.934,-401.875056,-401.867403,-401.866459,-401.90719,9
49531,O=CN1C2CC1C21CN1,2.486,74.39,-0.2409,0.0095,0.2504,0.13639,28.999,-417.917251,-417.909767,-417.908823,-417.949287,9
49532,O=CN1C2CC1C21CO1,2.4188,70.5,-0.247,0.0039,0.251,0.123691,28.237,-437.800527,-437.793147,-437.792203,-437.832544,9
49533,O=CC1C2CC1C2C#C,2.1112,80.25,-0.2505,-0.0295,0.221,0.134874,30.536,-384.607784,-384.599787,-384.598843,-384.640518,9
49534,O=CC1C2CC1C2C#N,2.6697,74.46,-0.2641,-0.0432,0.2209,0.124673,28.437,-400.714746,-400.707114,-400.70617,-400.747296,9
49535,O=CC1C2CN1C2C#C,3.3984,77.24,-0.2442,-0.0381,0.2061,0.122991,29.813,-400.627585,-400.619719,-400.618775,-400.660142,9
49536,O=CC1C2CN1C2C#N,3.6198,71.43,-0.2667,-0.053,0.2136,0.112675,27.791,-416.732091,-416.724571,-416.723627,-416.76448,9
49537,O=CC1C2NC1C2C#N,4.6633,71.48,-0.251,-0.0404,0.2106,0.113008,27.969,-416.747141,-416.739514,-416.73857,-416.779937,9
49538,O=CC1C2OC1C2C#C,2.603,72.65,-0.2432,-0.035,0.2082,0.110187,29.576,-420.519257,-420.511351,-420.510406,-420.552088,9
49539,O=CC1C2OC1C2C#N,3.1704,67.3,-0.259,-0.049,0.2099,0.099738,27.607,-436.623544,-436.615958,-436.615014,-436.656262,9
49540,O=CN1C2CC1C2C#C,3.9764,76.78,-0.2347,0.0161,0.2508,0.123216,29.853,-400.657618,-400.649776,-400.648832,-400.690032,9
49541,O=CN1C2CC1C2C#N,6.1581,71.51,-0.2505,-0.0023,0.2482,0.112822,27.859,-416.761911,-416.754394,-416.753449,-416.794214,9
49542,O=CC1C2CC1C2C=O,3.1748,74.15,-0.2498,-0.0406,0.2092,0.13489,29.331,-421.781706,-421.773709,-421.772765,-421.814862,9
49543,O=CC1C2CC1N2C=O,2.0166,71.87,-0.2452,-0.0471,0.1981,0.123284,28.593,-437.832462,-437.824625,-437.823681,-437.865367,9
49544,O=CC1C2CN1C2C=O,2.2965,70.53,-0.255,-0.0495,0.2056,0.122883,28.714,-437.801189,-437.793256,-437.792312,-437.83438,9
49545,O=CC1C2OC1C2C=O,3.5967,66.94,-0.2443,-0.0525,0.1919,0.110059,28.491,-457.692362,-457.684411,-457.683467,-457.725695,9
49546,O=CC1C2CC1C=CC2,2.4422,80.53,-0.2388,-0.0254,0.2134,0.160974,29.593,-385.895777,-385.888322,-385.887377,-385.927725,9
49547,O=CC1C2CC1N=CO2,0.9377,69.17,-0.2555,-0.0397,0.2159,0.125989,26.879,-437.882252,-437.875248,-437.874304,-437.913927,9
49548,O=CC1C2CC=CC1O2,1.2899,71.49,-0.2437,-0.0281,0.2156,0.136502,28.319,-421.813628,-421.806311,-421.805367,-421.845563,9
49549,O=CC1C2CN1CC=C2,2.6622,76.19,-0.2241,-0.0263,0.1978,0.148945,28.898,-401.920935,-401.913555,-401.912611,-401.953054,9
49550,O=CN1C2CC1C=CC2,4.0468,77.09,-0.2345,-0.0008,0.2337,0.150043,28.545,-401.958854,-401.951641,-401.950697,-401.990591,9
49551,O=CC1C2CC1CCC2,3.2146,82.54,-0.2407,-0.0174,0.2233,0.184963,31.223,-387.101819,-387.093861,-387.092917,-387.134547,9
49552,O=CC1C2CC1COC2,2.1145,75.87,-0.2471,-0.0247,0.2223,0.160793,29.6,-423.018946,-423.011236,-423.010292,-423.05152,9
49553,O=CC1C2CC1OCC2,3.5409,76.18,-0.2399,-0.024,0.2159,0.160795,29.805,-423.017431,-423.009731,-423.008787,-423.049958,9
49554,O=CC1C2CC1OCO2,1.2748,68.66,-0.2469,-0.0354,0.2115,0.136885,28.152,-458.939927,-458.932577,-458.931632,-458.972029,9
49555,O=CC1C2CCCC1O2,1.4554,73.72,-0.2461,-0.0328,0.2133,0.160831,29.691,-423.022863,-423.0151,-423.014155,-423.055584,9
49556,O=CC1C2CN1CCO2,2.8747,71.63,-0.2259,-0.0326,0.1932,0.148415,29.097,-439.043323,-439.03559,-439.034645,-439.076901,9
49557,O=CC1C2COCC1O2,2.1181,67.53,-0.2458,-0.0242,0.2216,0.136526,28.102,-458.941467,-458.934089,-458.933145,-458.973461,9
49558,O=CN1C2CC1CCC2,4.3187,80.51,-0.2318,0.0343,0.2661,0.174034,30.114,-403.169624,-403.161903,-403.160958,-403.202402,9
49559,O=CN1C2CC1COC2,3.2533,73.79,-0.2373,0.0232,0.2606,0.149813,28.514,-439.084445,-439.077019,-439.076075,-439.116774,9
49560,O=CC1C2CC2C11CC1,2.6612,79.75,-0.2382,-0.0184,0.2198,0.158472,31.447,-385.850857,-385.842632,-385.841688,-385.884413,9
49561,O=CC1C2CC2C11CN1,2.2487,75.92,-0.244,-0.0262,0.2178,0.14719,30.545,-401.892492,-401.884394,-401.88345,-401.926458,9
49562,O=CC1C2CC2C11CO1,2.3483,72.12,-0.2471,-0.0275,0.2196,0.134481,29.81,-421.775643,-421.767673,-421.766729,-421.808898,9
49563,O=CC1C2CN2C11CC1,1.808,76.2,-0.2346,-0.0272,0.2074,0.146635,30.628,-401.889833,-401.881738,-401.880794,-401.923188,9
49564,O=CC1C2NC2C11CC1,3.983,76.74,-0.2265,-0.0194,0.207,0.147131,30.783,-401.887772,-401.879666,-401.878721,-401.921052,9
49565,O=CC1C2NC2C11CN1,2.9506,73.31,-0.2331,-0.025,0.2082,0.135885,29.86,-417.929582,-417.921636,-417.920692,-417.962752,9
49566,O=CC1C2NC2C11CO1,3.7373,68.78,-0.2423,-0.025,0.2173,0.122744,29.191,-437.811249,-437.803342,-437.802398,-437.844474,9
49567,O=CC1C2OC2C11CC1,3.2002,72.8,-0.2419,-0.0269,0.215,0.134379,30.015,-421.771131,-421.76314,-421.762196,-421.80424,9
49568,O=CC1C2OC2C11CN1,1.7697,69.5,-0.2479,-0.0325,0.2155,0.123176,29.061,-437.811914,-437.804097,-437.803153,-437.844891,9
49569,O=CC1N2CC2C11CC1,3.274,76.2,-0.236,-0.0301,0.2059,0.146797,30.594,-401.88468,-401.876681,-401.875737,-401.917322,9
49570,O=CC1N2CC2C11CN1,0.8674,72.1,-0.2433,-0.0403,0.2029,0.135445,29.727,-417.928229,-417.920328,-417.919384,-417.961031,9
49571,O=CC1N2CC2C11CO1,2.0431,68.43,-0.2501,-0.0405,0.2096,0.12263,29.003,-437.810055,-437.802242,-437.801297,-437.842868,9
49572,O=CN1C2CC2C11CC1,4.1413,78.65,-0.2274,0.0235,0.2509,0.147454,30.535,-401.912916,-401.904971,-401.904026,-401.945664,9
49573,O=CC1C(C#C)C2CN12,2.0601,73.72,-0.2493,-0.0371,0.2122,0.122308,30.627,-400.663382,-400.655083,-400.654139,-400.696691,9
49574,O=CC1C(C#N)C2CN12,4.3573,68.63,-0.2661,-0.0505,0.2156,0.11202,28.545,-416.769062,-416.761104,-416.760159,-416.802261,9
49575,O=CC1C2CC2C1C#C,3.0198,77.89,-0.2407,-0.027,0.2137,0.134382,31.52,-384.628078,-384.619637,-384.618692,-384.661766,9
49576,O=CC1C2CC2C1C#N,4.7868,72.73,-0.2561,-0.0418,0.2143,0.124111,29.437,-400.734578,-400.726496,-400.725551,-400.768078,9
49577,O=CC1C2CN2C1C#C,1.6121,74.19,-0.2408,-0.0317,0.2091,0.122562,30.495,-400.665038,-400.656788,-400.655844,-400.698266,9
49578,O=CC1C2CN2C1C#N,3.7084,68.99,-0.2607,-0.0477,0.2131,0.11216,28.504,-416.769219,-416.761303,-416.760358,-416.802297,9
49579,O=CC1C2NC2C1C#C,4.0534,74.94,-0.2314,-0.0238,0.2076,0.122806,30.793,-400.66604,-400.657726,-400.656782,-400.699556,9
49580,O=CC1C2NC2C1C#N,6.2312,69.79,-0.2473,-0.0391,0.2081,0.112504,28.722,-416.7724,-416.764437,-416.763493,-416.80578,9
49581,O=CC1C2OC2C1C#C,3.1232,71.12,-0.2461,-0.0319,0.2143,0.109976,30.004,-420.549282,-420.541076,-420.540132,-420.582719,9
49582,O=CC1C2OC2C1C#N,5.3508,66.06,-0.2623,-0.0476,0.2147,0.099625,27.955,-436.65441,-436.646538,-436.645594,-436.687762,9
49583,O=CN1C2CC2C1C#C,4.164,76.46,-0.2377,0.0174,0.2551,0.123037,30.469,-400.689988,-400.681766,-400.680821,-400.723299,9
49584,O=CN1C2CC2C1C#N,6.4297,71.22,-0.2563,-0.0017,0.2546,0.112733,28.431,-416.794699,-416.78684,-416.785895,-416.827776,9
49585,O=CC1C2CC2C1C=O,4.8022,72.87,-0.2383,-0.0357,0.2026,0.134503,30.192,-421.806384,-421.798125,-421.797181,-421.839878,9
49586,O=CC1C2CC2N1C=O,4.0553,70.59,-0.2394,-0.0361,0.2033,0.123056,29.351,-437.86796,-437.859726,-437.858782,-437.901926,9
49587,O=CC1C2CN2C1C=O,2.8553,68.82,-0.2448,-0.0465,0.1983,0.122664,29.255,-437.842396,-437.834267,-437.833323,-437.875747,9
49588,O=CC1C2NC2C1C=O,6.0803,69.74,-0.2313,-0.0309,0.2004,0.122826,29.502,-437.844314,-437.836139,-437.835194,-437.877805,9
49589,O=CC1C2OC2C1C=O,5.2262,66.13,-0.2432,-0.0393,0.2039,0.110054,28.699,-457.726956,-457.718903,-457.717959,-457.760376,9
49590,O=CC1C2CC2C2CC12,3.0907,78.37,-0.24,-0.0152,0.2248,0.160644,30.01,-385.875445,-385.867902,-385.866958,-385.90774,9
49591,O=CC1C2CC2C2CN12,3.0887,74.2,-0.2276,-0.0215,0.206,0.148772,28.996,-401.911336,-401.903972,-401.903028,-401.943337,9
49592,O=CC1C2CC2C2NC12,3.6793,75.27,-0.2335,-0.0137,0.2198,0.149318,29.081,-401.921222,-401.913835,-401.912891,-401.953463,9
49593,O=CC1C2CC2C2OC12,3.2726,71.39,-0.2454,-0.0226,0.2228,0.136474,28.325,-421.805392,-421.798073,-421.797129,-421.837669,9
49594,O=CC1C2CC2N2CC12,2.28,74.02,-0.2346,-0.0239,0.2107,0.14867,29.018,-401.909844,-401.9024,-401.901456,-401.942252,9
49595,O=CC1C2NC2C2CN12,4.3901,71.18,-0.2297,-0.0181,0.2115,0.137268,28.089,-417.954727,-417.947545,-417.946601,-417.986478,9
49596,O=CC1C2NC2C2NC12,4.3396,72.08,-0.2282,-0.0118,0.2164,0.137627,28.354,-417.957306,-417.950007,-417.949063,-417.989537,9
49597,O=CC1C2NC2C2OC12,4.3845,68.18,-0.2382,-0.0206,0.2175,0.12485,27.548,-437.841228,-437.834022,-437.833078,-437.873436,9
49598,O=CC1C2OC2C2CN12,3.3469,67.53,-0.2356,-0.0274,0.2082,0.124495,27.293,-437.838559,-437.831483,-437.830539,-437.870258,9
49599,O=CC1C2OC2C2OC12,3.9886,64.27,-0.2505,-0.0295,0.221,0.112074,26.748,-457.72366,-457.716555,-457.715611,-457.755809,9
49600,O=CN1C2CC2C2CC12,4.0088,76.99,-0.2289,0.0251,0.254,0.149565,28.982,-401.944396,-401.937115,-401.936171,-401.97631,9
49601,N=C1CC2CC2N1C=O,5.003,74.41,-0.2467,-0.0225,0.2242,0.137914,29.003,-418.037942,-418.030393,-418.029449,-418.070166,9
49602,N=C1NC2CC2N1C=O,6.3093,72.38,-0.2334,-0.004,0.2293,0.125893,28.974,-434.080234,-434.072631,-434.071687,-434.1126,9
49603,N=C1OC2CC2C1C=O,2.7496,69.34,-0.2526,-0.0282,0.2244,0.124459,28.576,-437.893268,-437.88567,-437.884725,-437.925856,9
49604,N=C1OC2CC2N1C=O,5.831,68.36,-0.2487,-0.0129,0.2358,0.113197,27.746,-453.957584,-453.950174,-453.94923,-453.989908,9
49605,N=CN1C2CC2CC1=O,5.2447,75.67,-0.2382,-0.0144,0.2238,0.137338,29.431,-418.032135,-418.024305,-418.023361,-418.064941,9
49606,N=CN1C2CC2NC1=O,5.7041,72.5,-0.2342,0.0033,0.2375,0.126148,29.031,-434.089523,-434.08181,-434.080866,-434.122066,9
49607,N=CN1C2CC2OC1=N,1.9049,73.53,-0.229,0.0028,0.2318,0.126182,28.566,-434.071081,-434.063614,-434.06267,-434.103279,9
49608,N=CN1C2CC2OC1=O,6.2591,68.17,-0.2502,-0.0093,0.2408,0.113605,27.626,-453.964526,-453.957083,-453.956138,-453.996936,9
49609,O=CC1C2CC2CC1=O,3.0558,72.06,-0.2459,-0.0356,0.2103,0.135423,29.635,-421.85333,-421.845445,-421.844501,-421.886289,9
49610,O=CC1C2CC2NC1=O,3.6141,68.66,-0.2468,-0.0276,0.2192,0.124969,28.84,-437.921362,-437.91371,-437.912766,-437.953903,9
49611,O=CC1C2CC2OC1=O,3.2891,64.6,-0.2647,-0.0394,0.2253,0.112298,27.591,-457.794816,-457.787388,-457.786443,-457.82724,9
49612,O=CC1C2NC2CC1=O,5.6085,69.55,-0.243,-0.0364,0.2066,0.12411,28.9,-437.894309,-437.886489,-437.885545,-437.927517,9
49613,O=CN1C2CC2CC1=O,5.978,70.5,-0.2489,-0.0318,0.2171,0.124936,28.481,-437.932045,-437.924426,-437.923482,-437.964555,9
49614,O=CN1C2CC2NC1=O,6.6507,67.48,-0.2508,-0.0125,0.2383,0.113798,28.054,-453.990533,-453.983026,-453.982082,-454.022819,9
49615,O=CN1C2CC2OC1=O,6.5467,63.29,-0.2702,-0.0272,0.243,0.10125,26.639,-473.864339,-473.857111,-473.856166,-473.896458,9
49616,O=CC1C2CC3(CC3)C12,3.4667,81.1,-0.234,-0.0164,0.2175,0.158958,31.389,-385.851764,-385.843694,-385.84275,-385.884521,9
49617,O=CC1C2CC3(CC3)N12,1.5779,77.88,-0.2397,-0.0372,0.2024,0.146818,30.622,-401.888078,-401.880112,-401.879168,-401.920531,9
49618,O=CC1C2CC3(CN3)C12,2.7959,77.1,-0.2386,-0.0236,0.215,0.147695,30.32,-401.893909,-401.885967,-401.885022,-401.926647,9
49619,O=CC1C2CC3(CO3)C12,4.5716,73.83,-0.2412,-0.0203,0.2209,0.135031,29.685,-421.777888,-421.770096,-421.769152,-421.810504,9
49620,O=CC1C2N1CC21CC1,3.6713,79.13,-0.2414,-0.0262,0.2151,0.146883,30.645,-401.891084,-401.883045,-401.8821,-401.923901,9
49621,O=CC1C2N1CC21CN1,2.5391,75.58,-0.2396,-0.0318,0.2077,0.135599,29.746,-417.931551,-417.923674,-417.92273,-417.96427,9
49622,O=CC1C2N1CC21CO1,2.3325,71.5,-0.2515,-0.0349,0.2166,0.122803,29.01,-437.813824,-437.80605,-437.805106,-437.8465,9
49623,O=CC1C2OC3(CC3)C12,3.452,74.19,-0.2353,-0.0203,0.215,0.134339,30.122,-421.768311,-421.760428,-421.759484,-421.800971,9
49624,O=CN1C2CC3(CC3)C12,3.7397,79.72,-0.2393,0.0048,0.2441,0.147146,30.539,-401.902899,-401.8949,-401.893956,-401.935639,9
49625,O=CN1C2CC3(CN3)C12,3.9396,75.97,-0.241,0.0027,0.2436,0.135929,29.593,-417.943822,-417.93599,-417.935046,-417.97647,9
49626,O=CN1C2CC3(CO3)C12,3.9552,72.29,-0.2463,-0.0021,0.2442,0.123143,28.846,-437.826516,-437.818793,-437.817849,-437.859114,9
49627,O=CC1C2CC3C2CC13,3.1096,79.38,-0.2433,-0.0218,0.2215,0.161562,28.176,-385.862004,-385.855046,-385.854102,-385.89378,9
49628,O=CC1C2CC3C2CN13,2.7324,74.79,-0.2388,-0.0257,0.2132,0.149456,27.457,-401.890541,-401.883708,-401.882763,-401.92199,9
49629,O=CC1C2CC3C2OC13,1.2163,70.83,-0.248,-0.0296,0.2184,0.137218,26.788,-421.782905,-421.776179,-421.775235,-421.814321,9
49630,O=CC1C2CN3C2CC13,2.5563,75.04,-0.236,-0.0279,0.2081,0.14976,27.311,-401.896813,-401.890023,-401.889079,-401.928137,9
49631,O=CC1C2NC3C2NC13,3.7245,71.41,-0.2321,-0.0124,0.2196,0.138537,26.725,-417.942973,-417.936251,-417.935307,-417.974466,9
49632,O=CC1C2NC3C2OC13,3.4683,67.26,-0.2428,-0.0158,0.2269,0.125557,26.155,-437.821546,-437.814878,-437.813934,-437.853014,9
49633,O=CC1C2OC3C2OC13,2.3726,63.33,-0.2561,-0.0276,0.2284,0.112627,25.467,-457.705017,-457.698374,-457.69743,-457.7367,9
49634,O=CN1C2CC3C2CC13,4.2591,77.61,-0.233,0.0334,0.2664,0.150338,27.249,-401.929738,-401.922968,-401.922024,-401.961452,9
49635,O=CC1C2CC3CC1C23,2.6435,78.13,-0.2418,-0.0205,0.2213,0.160581,28.765,-385.856435,-385.849179,-385.848235,-385.888424,9
49636,O=CC1C2CC3CC1N23,1.3602,74.29,-0.226,-0.03,0.1959,0.149182,27.847,-401.897872,-401.890718,-401.889774,-401.929866,9
49637,O=CC1C2CC3CN1C23,1.8718,74.15,-0.2178,-0.0318,0.186,0.148744,27.969,-401.886447,-401.879342,-401.878398,-401.918155,9
49638,O=CC1C2CC3OC1C23,3.5373,71.53,-0.2371,-0.0291,0.2081,0.136685,27.283,-421.777954,-421.770931,-421.769987,-421.809982,9
49639,O=CC1C2CN3CC1C23,2.7729,74.41,-0.2117,-0.0288,0.1829,0.148979,27.82,-401.887292,-401.880191,-401.879247,-401.919159,9
49640,O=CC1C2OC3CN1C23,2.9138,67.44,-0.2277,-0.0346,0.1931,0.124394,26.497,-437.805221,-437.798302,-437.797358,-437.837056,9
49641,O=CN1C2CC3CC1C23,4.1391,76.75,-0.2335,0.0219,0.2554,0.149771,27.673,-401.926578,-401.919583,-401.918638,-401.958327,9
49642,O=CN1C2CN3CC1C23,2.9645,73.02,-0.2216,0.0124,0.234,0.138043,26.759,-417.955278,-417.948431,-417.947487,-417.986907,9
49643,O=CC1C2C3CC2N1C3,2.0204,75.05,-0.2349,-0.0301,0.2048,0.149393,27.436,-401.890783,-401.883898,-401.882954,-401.922426,9
49644,O=CC1C2CC3CC2C13,2.605,78.98,-0.2423,-0.0216,0.2207,0.161445,28.114,-385.864335,-385.857394,-385.85645,-385.895892,9
49645,O=CC1C2CC3CC2N13,3.251,75.25,-0.2371,-0.0298,0.2073,0.149715,27.302,-401.898876,-401.892065,-401.891121,-401.930224,9
49646,O=CC1C2CC3CN2C13,1.793,75.34,-0.2364,-0.0296,0.2067,0.149863,27.255,-401.897814,-401.890992,-401.890047,-401.929321,9
49647,O=CC1C2CC3OC2C13,2.0876,71.19,-0.248,-0.0291,0.2188,0.137267,26.763,-421.785087,-421.778353,-421.777409,-421.816552,9
49648,O=CC1C2CN3CC2C13,3.1279,75.29,-0.2312,-0.0279,0.2033,0.149773,27.298,-401.890323,-401.883519,-401.882575,-401.921717,9
49649,O=CC1C2OC3CC2C13,3.3861,72.42,-0.2368,-0.0256,0.2112,0.137123,26.928,-421.786183,-421.779367,-421.778423,-421.817848,9
49650,O=CN1C2CC3CC2C13,3.8694,76.86,-0.2367,0.0174,0.2541,0.150497,27.14,-401.930099,-401.923411,-401.922467,-401.961306,9
49651,O=CN1C2CC3OC2C13,2.393,69.02,-0.2462,0.0081,0.2544,0.126128,25.833,-437.849516,-437.843023,-437.842079,-437.880642,9
49652,O=CC1C2C3CC3CN12,3.2549,76.16,-0.2316,-0.0348,0.1968,0.148895,29.057,-401.90596,-401.898565,-401.897621,-401.938082,9
49653,O=CC1C2C3NC3CN12,4.1314,71.63,-0.2252,-0.0045,0.2207,0.137374,28.013,-417.953698,-417.946624,-417.94568,-417.985068,9
49654,O=CC1C2C3OC3CN12,3.2401,67.55,-0.2331,-0.0166,0.2166,0.124557,27.261,-437.837759,-437.830734,-437.82979,-437.86917,9
49655,O=CC1C2CC3CC3C12,3.5453,79.31,-0.2402,-0.0228,0.2175,0.160814,29.874,-385.871431,-385.863901,-385.862957,-385.903701,9
49656,O=CC1C2CC3CC3N12,3.4988,76.52,-0.2411,-0.0377,0.2033,0.148677,29.145,-401.902902,-401.895484,-401.89454,-401.935095,9
49657,O=CC1C2CC3CN3C12,2.1985,76.22,-0.2321,-0.0354,0.1967,0.148925,29.042,-401.907395,-401.899889,-401.898945,-401.939659,9
49658,O=CC1C2CC3NC3C12,4.6021,75.81,-0.225,0.0003,0.2253,0.149573,28.785,-401.920004,-401.91275,-401.911806,-401.952035,9
49659,O=CC1C2CC3OC3C12,4.7401,72.02,-0.2345,-0.015,0.2196,0.136593,28.247,-421.804822,-421.797447,-421.796503,-421.837836,9
49660,O=CC1C2CN3CC3C12,3.1442,75.49,-0.2205,-0.0384,0.1821,0.149088,28.943,-401.907917,-401.900398,-401.899454,-401.94032,9
49661,O=CC1C2OC3CC3C12,3.2067,73.0,-0.2382,-0.0275,0.2107,0.136432,28.329,-421.787052,-421.779757,-421.778813,-421.819021,9
49662,O=CN1C2CC3CC3C12,3.8678,75.57,-0.2439,0.0141,0.258,0.149421,28.764,-401.934135,-401.926795,-401.925851,-401.966068,9
49663,O=CN1C2CC3NC3C12,5.0576,71.94,-0.2351,0.0288,0.2638,0.138176,27.734,-417.978347,-417.971328,-417.970384,-418.009781,9
49664,O=CN1C2CC3OC3C12,4.599,67.93,-0.2459,0.0175,0.2635,0.125363,26.97,-437.862161,-437.855229,-437.854285,-437.893539,9
49665,O=CN1C2CN3CC3C12,2.3732,73.9,-0.2353,-0.0068,0.2285,0.137544,27.867,-417.973443,-417.966249,-417.965305,-418.005269,9
49666,O=CC1C2CC=CCC12,3.5746,81.23,-0.2362,-0.017,0.2193,0.160744,30.562,-385.903256,-385.895317,-385.894373,-385.935922,9
49667,O=CC1C2CC=CCN12,3.2635,78.33,-0.235,-0.0312,0.2038,0.148547,29.878,-401.93421,-401.926386,-401.925442,-401.966755,9
49668,O=CC1C2CN=COC12,3.246,69.7,-0.2508,-0.0305,0.2203,0.125453,27.889,-437.883332,-437.875835,-437.874891,-437.915788,9
49669,O=CN1C2CC=CCC12,3.6693,77.07,-0.245,0.0105,0.2554,0.14936,29.385,-401.960935,-401.953231,-401.952287,-401.993237,9
49670,N=C1OCC2C(C=O)C12,4.0019,71.41,-0.2543,-0.0336,0.2207,0.125292,28.373,-437.8977,-437.890127,-437.889183,-437.930176,9
49671,N=C1OCC2C(C=O)N12,4.4068,67.68,-0.2562,-0.0561,0.2002,0.113194,27.361,-453.9323,-453.924903,-453.923959,-453.964374,9
49672,N=C1OCC2C1N2C=O,5.1792,67.8,-0.2615,-0.0155,0.246,0.113631,27.251,-453.946402,-453.939006,-453.938062,-453.97866,9
49673,N=CN1C2COC(=O)C12,5.3119,66.86,-0.2557,-0.0118,0.244,0.113857,27.219,-453.948665,-453.94131,-453.940365,-453.980812,9
49674,O=CC1C2CCC(=O)C12,4.3915,72.94,-0.2384,-0.0444,0.194,0.136162,29.406,-421.855807,-421.847927,-421.846983,-421.888616,9
49675,O=CC1C2CCC(=O)N12,4.519,69.61,-0.2509,-0.0546,0.1963,0.124472,28.386,-437.900672,-437.893101,-437.892157,-437.932831,9
49676,O=CC1C2CNC(=O)C12,4.4,69.43,-0.2421,-0.0386,0.2035,0.125614,28.582,-437.922991,-437.915304,-437.91436,-437.955536,9
49677,O=CC1C2CNC(=O)N12,4.8839,66.19,-0.2526,-0.0549,0.1978,0.113733,27.586,-453.962174,-453.954725,-453.953781,-453.994264,9
49678,O=CC1C2COC(=O)C12,4.633,66.11,-0.2611,-0.0415,0.2195,0.113139,27.399,-457.798617,-457.791203,-457.790259,-457.830997,9
49679,O=CC1C2COC(=O)N12,5.9389,62.5,-0.2757,-0.0628,0.2128,0.101088,26.352,-473.836048,-473.828796,-473.827851,-473.868088,9
49680,O=CC1C2N1CCC2=O,2.2025,69.99,-0.2484,-0.0564,0.192,0.124117,28.631,-437.886522,-437.878759,-437.877814,-437.919561,9
49681,O=CC1C2NCC(=O)C12,4.3575,70.36,-0.2303,-0.0398,0.1906,0.124383,29.191,-437.88824,-437.880357,-437.879413,-437.921242,9
49682,O=CC1C2OCC(=O)C12,2.9217,67.17,-0.2545,-0.0488,0.2057,0.111482,28.179,-457.766483,-457.758741,-457.757797,-457.799418,9
49683,O=CN1C2CCC(=O)C12,4.9969,69.62,-0.2475,-0.0353,0.2122,0.124764,28.357,-437.907187,-437.899558,-437.898613,-437.939676,9
49684,O=CN1C2CNC(=O)C12,5.9169,68.17,-0.2462,-0.0131,0.2331,0.113682,27.905,-453.973158,-453.965526,-453.964582,-454.005778,9
49685,O=CN1C2COC(=O)C12,6.0163,62.54,-0.2669,-0.0266,0.2402,0.101426,26.314,-473.845986,-473.83873,-473.837786,-473.878191,9
49686,N=CN1C2CCC12C#N,2.7381,78.17,-0.2478,-0.0157,0.2321,0.124889,29.71,-396.894887,-396.886883,-396.885939,-396.927664,9
49687,O=CC1C2CCC12C#C,3.2105,82.48,-0.2363,-0.0308,0.2055,0.134355,31.934,-384.635893,-384.627436,-384.626492,-384.669132,9
49688,O=CC1C2CCC12C#N,2.9609,75.85,-0.2603,-0.0523,0.208,0.124275,29.592,-400.743392,-400.735318,-400.734374,-400.776364,9
49689,O=CC1C2CNC12C#N,4.4372,72.74,-0.2431,-0.0428,0.2003,0.112621,29.133,-416.77239,-416.764398,-416.763454,-416.805428,9
49690,O=CC1C2COC12C#C,3.2921,75.32,-0.2372,-0.0333,0.2039,0.110139,30.29,-420.548467,-420.540281,-420.539337,-420.58153,9
49691,O=CC1C2NCC12C#N,4.6148,72.76,-0.2439,-0.0442,0.1997,0.112725,29.117,-416.774093,-416.766091,-416.765146,-416.807164,9
49692,O=CC1C2OCC12C#C,2.959,75.05,-0.2394,-0.0361,0.2034,0.110181,30.328,-420.549045,-420.540832,-420.539888,-420.582151,9
49693,O=CC1N2CCC12C#C,1.5955,79.22,-0.2449,-0.0476,0.1973,0.122575,30.946,-400.670319,-400.662033,-400.661089,-400.703245,9
49694,O=CC1N2CCC12C#N,2.3621,72.68,-0.2721,-0.0661,0.206,0.112319,28.845,-416.773789,-416.765861,-416.764917,-416.806562,9
49695,O=CN1C2CCC12C#C,3.4137,79.28,-0.2386,-0.0085,0.2301,0.12268,30.944,-400.688319,-400.680026,-400.679082,-400.721339,9
49696,O=CN1C2CCC12C#N,4.2277,73.57,-0.264,-0.0286,0.2354,0.112342,28.884,-416.790977,-416.783031,-416.782087,-416.823846,9
49697,O=CC1C2CCC12C=O,3.054,76.24,-0.2539,-0.0481,0.2059,0.134698,30.536,-421.816768,-421.808425,-421.807481,-421.850205,9
49698,O=C[C-]1C2C[NH2+]C12C=O,1.0735,78.72,-0.2407,-0.1111,0.1296,0.121499,32.724,-437.834102,-437.824189,-437.823245,-437.87112,9
49699,O=C[C-]1C2[NH2+]CC12C=O,1.8933,75.45,-0.2476,-0.0905,0.1571,0.12063,33.488,-437.835711,-437.825921,-437.824976,-437.87129,9
49700,O=CC1N2CCC12C=O,1.5407,72.75,-0.2566,-0.0645,0.1921,0.122695,29.74,-437.850069,-437.841817,-437.840873,-437.883363,9
49701,O=CN1C2CCC12C=O,1.1788,72.13,-0.2639,-0.0476,0.2162,0.123046,29.537,-437.870691,-437.862519,-437.861575,-437.903829,9
49702,O=CC1C2CCC1C2=O,1.134,73.35,-0.2445,-0.0438,0.2007,0.136735,28.739,-421.835782,-421.8281,-421.827156,-421.868894,9
49703,O=C[C-]1C2C[NH2+]C1C2=O,0.7647,74.28,-0.2462,-0.101,0.1452,0.123131,31.503,-437.880988,-437.871908,-437.870963,-437.915716,9
49704,O=CN1C2CCC1C2=O,2.8189,70.11,-0.2573,-0.0293,0.228,0.125196,27.903,-437.892754,-437.885338,-437.884393,-437.925005,9
49705,O=CC1C2CCC1C=C2,2.3169,78.47,-0.2384,-0.0256,0.2129,0.161418,29.244,-385.907623,-385.900311,-385.899367,-385.939421,9
49706,O=CC1C2COC1C=C2,2.7266,71.33,-0.2448,-0.0291,0.2157,0.137142,27.823,-421.825055,-421.817946,-421.817002,-421.856749,9
49707,O=CN1C2CCC1C=C2,4.0568,76.63,-0.2384,0.0014,0.2398,0.150456,28.291,-401.971625,-401.964496,-401.963552,-402.003489,9
49708,O=CC1C2CCC1CC2,2.4943,80.92,-0.2473,-0.021,0.2263,0.185651,30.506,-387.125644,-387.117965,-387.117021,-387.157922,9
49709,O=CC1C2CCC1OC2,2.2894,74.22,-0.245,-0.0301,0.2149,0.16149,29.053,-423.045001,-423.037541,-423.036597,-423.077212,9
49710,O=CC1C2COC1CO2,2.3806,67.33,-0.2525,-0.0337,0.2188,0.137197,27.623,-458.962741,-458.955497,-458.954553,-458.994803,9
49711,O=CC1C2COC1OC2,2.179,66.94,-0.2534,-0.0338,0.2196,0.137577,27.383,-458.971015,-458.963859,-458.962914,-459.002915,9
49712,O=CN1C2CCC1CC2,4.0592,79.28,-0.2376,0.0328,0.2703,0.174769,29.601,-403.194006,-403.186443,-403.185499,-403.226635,9
49713,N=C1C2CCC2N1C=O,4.7297,75.67,-0.2541,-0.026,0.2281,0.137206,29.041,-418.013024,-418.005212,-418.004268,-418.045814,9
49714,N=C1C2NCC2N1C=O,5.4813,72.4,-0.2407,-0.0278,0.2129,0.125668,28.507,-434.04569,-434.03799,-434.037046,-434.078296,9
49715,N=C1C2OCC2N1C=O,4.7378,68.82,-0.2581,-0.0393,0.2188,0.113174,27.377,-453.925694,-453.918168,-453.917224,-453.958228,9
49716,N=CN1C2CCC2C1=O,5.3278,76.76,-0.2453,-0.0205,0.2248,0.137072,29.227,-418.011702,-418.003765,-418.002821,-418.044732,9
49717,N=CN1C2CNC2C1=N,5.1509,77.54,-0.2309,-0.0118,0.2191,0.138123,29.457,-414.146982,-414.139138,-414.138193,-414.179642,9
49718,N=CN1C2COC2C1=N,5.1677,73.82,-0.24,-0.0228,0.2172,0.125628,28.332,-434.027608,-434.019937,-434.018993,-434.0602,9
49719,N=CN1C2COC2C1=O,5.7104,69.7,-0.247,-0.0352,0.2118,0.113089,27.557,-453.923553,-453.915916,-453.914971,-453.956289,9
49720,O=CC1C2CCC2C1=O,2.5336,73.48,-0.2451,-0.0369,0.2082,0.135004,29.601,-421.824013,-421.815955,-421.815011,-421.857433,9
49721,O=CC1C2CCN2C1=O,2.2788,69.86,-0.2485,-0.042,0.2065,0.124178,28.332,-437.878163,-437.870403,-437.869459,-437.910985,9
49722,O=C[C-]1C2C[NH2+]C2C1=O,11.8534,78.99,-0.1846,-0.0234,0.1612,0.125017,28.844,-437.823164,-437.815332,-437.814387,-437.856098,9
49723,O=CN1C2CCC2C1=O,5.903,71.44,-0.2552,-0.0377,0.2175,0.124673,28.283,-437.910227,-437.902465,-437.901521,-437.943095,9
49724,O=CN1C2COC2C1=O,5.7216,64.5,-0.2569,-0.0526,0.2043,0.100652,26.631,-473.821424,-473.813948,-473.813004,-473.854025,9
49725,O=CC1C2C=CCCN12,3.3966,79.22,-0.2326,-0.0324,0.2002,0.148669,29.863,-401.932108,-401.9243,-401.923356,-401.964763,9
49726,O=CC1C2CCC=CC12,3.5688,82.07,-0.2313,-0.0188,0.2125,0.160885,30.578,-385.900914,-385.893008,-385.892064,-385.933623,9
49727,O=CC1C2COC=NC12,3.7822,70.07,-0.243,-0.0312,0.2119,0.125515,27.944,-437.884536,-437.876938,-437.875994,-437.917163,9
49728,O=CC1C2OCC=CC12,4.1544,75.23,-0.235,-0.0186,0.2164,0.136303,29.214,-421.816955,-421.809223,-421.808279,-421.849537,9
49729,O=CN1C2CCC=CC12,3.7717,77.47,-0.2408,-0.0002,0.2406,0.149458,29.366,-401.958281,-401.950672,-401.949728,-401.990377,9
49730,O=CC1C2CCCCC12,2.4796,82.65,-0.2427,-0.022,0.2206,0.185017,31.904,-387.107512,-387.099325,-387.098381,-387.14018,9
49731,O=CC1C2CCCCN12,1.5227,80.21,-0.2266,-0.0331,0.1934,0.172896,31.145,-403.140301,-403.132281,-403.131337,-403.172726,9
49732,O=CC1C2CCCOC12,4.0448,76.61,-0.2379,-0.0193,0.2186,0.160457,30.655,-423.019823,-423.011751,-423.010807,-423.052856,9
49733,O=CC1C2CCOCC12,4.1329,76.04,-0.2349,-0.0175,0.2174,0.161113,30.273,-423.025601,-423.017742,-423.016797,-423.058153,9
49734,O=CC1C2COCCN12,3.4568,73.19,-0.2359,-0.0321,0.2038,0.148882,29.554,-439.055717,-439.047958,-439.047014,-439.088203,9
49735,O=CC1C2COCOC12,4.342,69.11,-0.2393,-0.0187,0.2206,0.136972,28.686,-458.948736,-458.941128,-458.940184,-458.981153,9
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49744,O=CC1N=C2OC3C1C23,3.4171,67.16,-0.2306,-0.0772,0.1534,0.098529,26.573,-436.54388,-436.536908,-436.535964,-436.575767,9
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49746,N=C1N(C=O)C=CC1=O,1.2794,70.3,-0.2632,-0.1026,0.1605,0.090313,26.707,-452.804882,-452.797547,-452.796602,-452.836988,9
49747,N=CN1C=CC(=O)C1=N,2.0882,75.91,-0.243,-0.0928,0.1502,0.10279,27.662,-432.908807,-432.901323,-432.900379,-432.940995,9
49748,N=CN1C=CC(=O)C1=O,3.5913,70.51,-0.2566,-0.1059,0.1507,0.090052,27.088,-452.797078,-452.789628,-452.788684,-452.829316,9
49749,O=CC1C=CC(=O)C1=O,3.6999,66.6,-0.2467,-0.1065,0.1403,0.087779,27.368,-456.602922,-456.595156,-456.594212,-456.636114,9
49750,C1=CN(C(=O)C1=O)C=O,2.5704,65.12,-0.2645,-0.1164,0.1481,0.077524,26.167,-472.6921,-472.684784,-472.68384,-472.724282,9
49751,O=CC1C=CC2CC1C2,3.0041,80.71,-0.2372,-0.03,0.2071,0.161055,29.62,-385.89261,-385.885085,-385.884141,-385.925159,9
49752,O=CC1C=CC2CC1O2,3.3079,73.19,-0.2361,-0.0387,0.1974,0.136884,28.22,-421.813362,-421.806064,-421.80512,-421.845566,9
49753,O=CC1C=CC2CN1C2,2.7779,76.26,-0.2263,-0.0256,0.2006,0.148948,28.832,-401.920282,-401.912937,-401.911993,-401.952387,9
49754,O=CN1C=CC2CC1C2,3.8477,80.16,-0.2129,-0.0078,0.2051,0.150782,28.341,-401.969322,-401.962328,-401.961384,-402.000693,9
49755,O=CN1C=NC2CC1C2,4.0504,75.34,-0.246,-0.0277,0.2183,0.139192,27.274,-418.026617,-418.019736,-418.018792,-418.05796,9
49756,O=CC1C=CC2CCC12,2.9874,81.07,-0.2399,-0.0243,0.2156,0.16044,30.029,-385.896748,-385.888909,-385.887965,-385.929747,9
49757,O=CC1C=CC2CCN12,2.2018,76.6,-0.2242,-0.0273,0.1969,0.148361,29.119,-401.93273,-401.925077,-401.924133,-401.965275,9
49758,O=CC1C=CC2COC12,3.4543,73.06,-0.2429,-0.0163,0.2267,0.136486,28.178,-421.821066,-421.813513,-421.812569,-421.853733,9
49759,O=CC1C=CC2OCC12,2.9986,72.49,-0.2459,-0.0324,0.2135,0.136525,28.235,-421.818488,-421.81101,-421.810066,-421.850781,9
49760,O=CN1C=CC2CCC12,3.9028,80.72,-0.2115,-0.0038,0.2077,0.149675,28.987,-401.974486,-401.96692,-401.965976,-402.006983,9
49761,O=CN1C=CC2OCC12,2.4067,72.99,-0.2265,-0.0188,0.2077,0.125857,27.24,-437.893563,-437.886287,-437.885343,-437.925802,9
49762,O=CN1C=NC2CCC12,3.7063,75.54,-0.2414,-0.0234,0.218,0.138236,27.857,-418.034806,-418.027363,-418.026419,-418.067352,9
49763,O=CC1C=CC=CC=C1,2.7655,83.33,-0.214,-0.058,0.156,0.137003,29.699,-384.711834,-384.703931,-384.702986,-384.744815,9
49764,C1=CC=CN(C=C1)C=O,3.3376,83.44,-0.2,-0.059,0.1409,0.125941,28.758,-400.783721,-400.77614,-400.775195,-400.816105,9
49765,O=CC1C=CCC11CC1,2.9505,81.14,-0.2349,-0.0255,0.2094,0.159144,31.439,-385.896184,-385.887882,-385.886937,-385.929908,9
49766,O=CC1C=CCC11CN1,1.86,78.16,-0.2391,-0.03,0.2091,0.147949,30.529,-401.938499,-401.930374,-401.92943,-401.971962,9
49767,O=CC1C=CCC11CO1,3.0437,74.34,-0.2454,-0.0328,0.2126,0.134919,29.921,-421.821132,-421.813043,-421.812098,-421.854744,9
49768,O=CC1N=COC11CC1,1.7726,69.11,-0.2396,-0.035,0.2046,0.123607,28.927,-437.88636,-437.87847,-437.877525,-437.919707,9
49769,C1CC12CC=CN2C=O,3.8994,80.89,-0.2066,-0.0024,0.2042,0.148408,30.46,-401.967605,-401.959685,-401.958741,-402.00041,9
49770,C1CC12CN=CN2C=O,3.7946,76.07,-0.2357,-0.0234,0.2122,0.136977,29.353,-418.026761,-418.018938,-418.017994,-418.059488,9
49771,N=CN1C=NCC1C#C,3.4324,80.01,-0.2275,-0.0131,0.2143,0.124898,30.505,-396.904237,-396.895763,-396.894819,-396.938219,9
49772,N=CN1C=NCC1C#N,2.7693,74.74,-0.2454,-0.0287,0.2167,0.114435,28.523,-413.008574,-413.000424,-412.99948,-413.042473,9
49773,O=CC1C=CCC1C#C,3.011,79.92,-0.2391,-0.0305,0.2086,0.134674,31.685,-384.672961,-384.664374,-384.66343,-384.706803,9
49774,O=CC1C=CCC1C#N,5.1535,74.88,-0.2542,-0.0454,0.2087,0.124392,29.621,-400.779559,-400.771315,-400.770371,-400.813272,9
49775,O=CC1N=CNC1C#C,4.2399,71.53,-0.2401,-0.0273,0.2128,0.111913,30.08,-416.780268,-416.771888,-416.770944,-416.814214,9
49776,O=CC1N=CNC1C#N,4.5465,66.44,-0.2542,-0.0429,0.2113,0.101484,27.994,-432.885134,-432.877211,-432.876266,-432.918286,9
49777,O=CC1N=COC1C#C,2.6067,67.98,-0.254,-0.0362,0.2177,0.09936,28.942,-436.658369,-436.650169,-436.649225,-436.69236,9
49778,O=CC1N=COC1C#N,4.3744,62.51,-0.2713,-0.0522,0.219,0.088731,26.973,-452.759917,-452.752058,-452.751114,-452.793482,9
49779,O=CN1C=CCC1C#C,3.7408,79.47,-0.2172,-0.0064,0.2108,0.123938,30.618,-400.744306,-400.735935,-400.734991,-400.778058,9
49780,O=CN1C=CCC1C#N,4.4075,74.09,-0.2348,-0.0227,0.2121,0.113452,28.634,-416.84856,-416.840471,-416.839527,-416.882666,9
49781,O=CN1C=NCC1C#C,3.4366,74.53,-0.252,-0.0273,0.2247,0.1126,29.445,-416.803729,-416.795476,-416.794532,-416.837466,9
49782,O=CN1C=NCC1C#N,3.1011,69.45,-0.2709,-0.0437,0.2273,0.102133,27.483,-432.906872,-432.898959,-432.898015,-432.940393,9
49783,O=CC1C=CCC2CC12,3.0936,81.22,-0.2363,-0.023,0.2133,0.160381,30.685,-385.90039,-385.89235,-385.891406,-385.93378,9
49784,O=CC1C=CCC2CN12,2.6812,77.03,-0.2377,-0.0252,0.2125,0.148154,29.866,-401.935445,-401.927633,-401.926688,-401.968107,9
49785,O=CC1C=CCC2NC12,3.6268,78.05,-0.2281,-0.0243,0.2038,0.149151,29.779,-401.943671,-401.935799,-401.934855,-401.976916,9
49786,O=CC1C=CCC2OC12,3.4667,74.32,-0.2407,-0.033,0.2076,0.136224,29.071,-421.827352,-421.819552,-421.818608,-421.860535,9
49787,O=CC1C=CCN2CC12,1.4857,77.49,-0.232,-0.0243,0.2077,0.148314,29.778,-401.934072,-401.926221,-401.925277,-401.96699,9
49788,O=CC1N=COC2CC12,2.1303,68.79,-0.2413,-0.026,0.2154,0.124782,28.071,-437.88372,-437.876208,-437.875263,-437.916315,9
49789,O=CN1C=CCC2CC12,3.8546,81.3,-0.2117,-0.0019,0.2098,0.150034,29.45,-401.976067,-401.968504,-401.96756,-402.008256,9
49790,N=C1CCC=CN1C=O,2.2886,79.0,-0.2332,-0.0263,0.2069,0.138239,29.49,-418.055804,-418.048069,-418.047125,-418.08819,9
49791,N=C1CCN=CN1C=O,1.7104,74.2,-0.2628,-0.0403,0.2225,0.126519,28.528,-434.10953,-434.101887,-434.100942,-434.14194,9
49792,N=C1NCC=CN1C=O,5.2662,76.17,-0.2261,-0.0097,0.2164,0.126622,29.501,-434.111885,-434.103857,-434.102913,-434.145211,9
49793,N=C1OCC=CC1C=O,3.362,72.76,-0.2505,-0.0267,0.2238,0.124054,29.419,-437.905029,-437.896784,-437.89584,-437.939535,9
49794,N=C1OCC=CN1C=O,5.3707,72.37,-0.2383,-0.014,0.2243,0.113435,28.305,-453.973147,-453.965355,-453.96441,-454.00648,9
49795,N=CN1C=CCCC1=O,1.7517,79.22,-0.2262,-0.0203,0.2058,0.138327,29.653,-418.063153,-418.055336,-418.054392,-418.095656,9
49796,N=CN1C=CCNC1=O,2.7425,76.49,-0.2205,-0.0025,0.218,0.12731,29.118,-434.124961,-434.117073,-434.116128,-434.157936,9
49797,N=CN1C=CCOC1=N,1.9262,77.3,-0.2203,-0.0069,0.2134,0.126458,29.132,-434.088554,-434.080701,-434.079757,-434.12146,9
49798,N=CN1C=CCOC1=O,5.7134,71.92,-0.2357,-0.0105,0.2252,0.113564,28.375,-453.978641,-453.970779,-453.969835,-454.011811,9
49799,N=CN1C=NCCC1=N,1.8842,79.6,-0.246,-0.025,0.2209,0.138997,29.461,-414.211737,-414.203925,-414.202981,-414.244339,9
49800,N=CN1C=NCCC1=O,0.932,74.23,-0.2584,-0.0312,0.2272,0.126666,28.637,-434.117671,-434.10995,-434.109006,-434.150208,9
49801,O=CC1C=CCCC1=O,2.645,74.93,-0.2473,-0.0421,0.2052,0.135508,30.175,-421.867822,-421.859615,-421.858671,-421.901478,9
49802,O=CC1C=CCNC1=O,4.0891,71.78,-0.2446,-0.0256,0.2191,0.124932,29.434,-437.937211,-437.929095,-437.928151,-437.970819,9
49803,O=CC1C=CCOC1=O,3.6859,67.92,-0.2592,-0.0352,0.2241,0.111905,28.472,-457.806551,-457.798523,-457.797579,-457.840466,9
49804,C1CC(=O)N(C=C1)C=O,3.713,73.73,-0.242,-0.0357,0.2063,0.125778,28.757,-437.96021,-437.95252,-437.951576,-437.992671,9
49805,C1C=CN(C(=O)N1)C=O,4.7916,71.11,-0.2382,-0.0167,0.2215,0.114857,28.157,-454.023024,-454.015305,-454.014361,-454.05582,9
49806,C1C=CN(C(=O)O1)C=O,6.358,67.08,-0.253,-0.0251,0.228,0.101205,27.396,-473.878921,-473.871211,-473.870266,-473.912108,9
49807,C1CN=CN(C1=O)C=O,2.5366,68.93,-0.2656,-0.0468,0.2188,0.114055,27.789,-454.013549,-454.005952,-454.005008,-454.046019,9
49808,N=CN1C=NCCN=C1,2.3219,80.5,-0.2416,-0.0232,0.2184,0.138948,29.185,-414.195528,-414.187688,-414.186743,-414.228498,9
49809,O=CC1C=CCCC=C1,3.0427,84.65,-0.2336,-0.0343,0.1993,0.160078,31.557,-385.904295,-385.895797,-385.894853,-385.938354,9
49810,O=CC1C=CCOC=N1,3.0619,71.15,-0.2424,-0.0397,0.2027,0.124803,28.854,-437.882953,-437.875082,-437.874138,-437.915621,9
49811,C1CC=CN(C=C1)C=O,3.0746,85.12,-0.2124,-0.0106,0.2018,0.150184,30.108,-401.987884,-401.979986,-401.979042,-402.020671,9
49812,C1CN=CN(C=C1)C=O,3.7528,79.87,-0.2328,-0.0274,0.2054,0.138199,29.248,-418.040261,-418.032442,-418.031498,-418.073143,9
49813,C1CN=CN(C=N1)C=O,1.8354,75.01,-0.2486,-0.0372,0.2114,0.126529,28.235,-434.094237,-434.086586,-434.085642,-434.126894,9
49814,N=C1NC(CC1=O)C=O,4.4494,68.85,-0.2446,-0.0696,0.175,0.112377,29.389,-453.982733,-453.974513,-453.973569,-454.017083,9
49815,N=C1OC(CC1=O)C=O,3.9716,64.64,-0.2677,-0.0786,0.1891,0.099466,28.298,-473.852203,-473.844182,-473.843238,-473.886297,9
49816,C1C(CC(=O)C1=O)C=O,3.037,66.64,-0.2459,-0.1031,0.1428,0.110423,29.524,-457.803021,-457.794697,-457.793753,-457.837183,9
49817,O=CC1CC(=O)C(=O)N1,5.332,64.29,-0.2462,-0.0733,0.1729,0.100062,28.585,-473.878277,-473.870197,-473.869253,-473.911967,9
49818,O=CC1CC(=O)C(=O)O1,3.9103,59.31,-0.2674,-0.0941,0.1733,0.087332,27.398,-493.749941,-493.742059,-493.741115,-493.783901,9
49819,C1C(=O)C(=O)CN1C=O,2.3813,64.26,-0.2574,-0.1147,0.1427,0.099622,28.341,-473.868377,-473.86018,-473.859235,-473.902971,9
49820,N=C1NC(C=O)C11CO1,2.6684,69.6,-0.2544,-0.0442,0.2102,0.110928,29.954,-453.908274,-453.899987,-453.899043,-453.94173,9
49821,N=C1OC(C=O)C11CC1,0.7091,71.57,-0.2603,-0.0467,0.2137,0.122796,30.189,-437.873626,-437.865293,-437.864349,-437.907308,9
49822,N=C1OC(C=O)C11CN1,2.133,68.37,-0.2652,-0.0442,0.2211,0.111743,29.011,-453.910812,-453.902752,-453.901808,-453.94407,9
49823,O=CC1CC(=O)C11CC1,0.7133,75.21,-0.253,-0.0348,0.2182,0.133786,31.247,-421.830892,-421.822272,-421.821328,-421.865139,9
49824,O=CC1CC(=O)C11CN1,1.346,72.33,-0.2509,-0.0447,0.2063,0.1224,30.357,-437.866559,-437.858123,-437.857179,-437.900594,9
49825,O=CC1NC(=O)C11CC1,3.9369,70.84,-0.2545,-0.0424,0.2121,0.123179,30.327,-437.896025,-437.887689,-437.886744,-437.929402,9
49826,O=CC1NC(=O)C11CN1,4.6107,68.04,-0.2513,-0.0482,0.2031,0.111871,29.422,-453.931704,-453.923563,-453.922619,-453.964883,9
49827,O=CC1NC(=O)C11CO1,3.2234,64.11,-0.2606,-0.0505,0.21,0.099135,28.7,-473.813676,-473.80561,-473.804666,-473.846865,9
49828,O=CC1OC(=O)C11CC1,2.3474,66.59,-0.2723,-0.0519,0.2204,0.110903,29.084,-457.777947,-457.769777,-457.768833,-457.811547,9
49829,C1CC12C(=O)CN2C=O,2.8387,73.23,-0.2466,-0.0445,0.2021,0.122718,30.205,-437.891405,-437.882959,-437.882015,-437.925984,9
49830,N=C1NC(C=O)C1C#N,4.7906,68.27,-0.2662,-0.0588,0.2074,0.100439,29.181,-432.870004,-432.861783,-432.860839,-432.903503,9
49831,N=C1OC(C=O)C1C#C,3.1905,69.31,-0.2657,-0.0442,0.2216,0.098266,30.011,-436.64307,-436.634626,-436.633681,-436.676924,9
49832,N=C1OC(C=O)C1C#N,3.7058,64.78,-0.2841,-0.0689,0.2151,0.087737,28.274,-452.747303,-452.739105,-452.738161,-452.781269,9
49833,N=CN1CC(=O)C1C#C,2.3342,75.51,-0.2386,-0.0432,0.1953,0.110638,31.094,-416.76346,-416.754802,-416.753858,-416.79741,9
49834,N=CN1CC(=O)C1C#N,3.003,70.53,-0.2577,-0.063,0.1947,0.100183,29.119,-432.866358,-432.858039,-432.857094,-432.900148,9
49835,O=CC1CC(=O)C1C#C,1.4614,72.91,-0.256,-0.0436,0.2124,0.108916,31.479,-420.600913,-420.592072,-420.591128,-420.635625,9
49836,O=CC1CC(=O)C1C#N,3.3189,68.39,-0.2765,-0.0634,0.2131,0.09867,29.401,-436.704793,-436.696312,-436.695368,-436.739235,9
49837,O=CC1NC(=O)C1C#C,3.6345,68.87,-0.2571,-0.0452,0.2119,0.098562,30.43,-436.671593,-436.663046,-436.662102,-436.705429,9
49838,O=CC1OC(=O)C1C#C,4.7354,64.55,-0.2754,-0.0506,0.2248,0.086301,28.96,-456.546835,-456.538542,-456.537598,-456.580624,9
49839,O=CN1CC(=O)C1C#C,2.0552,70.9,-0.2603,-0.054,0.2063,0.098246,30.146,-436.66342,-436.654822,-436.653878,-436.697709,9
49840,O=CN1CC(=O)C1C#N,2.4335,66.41,-0.2818,-0.0745,0.2072,0.08773,28.208,-452.765267,-452.757016,-452.756072,-452.799323,9
49841,N=C1CC(C=O)N1C=O,5.1182,69.59,-0.2615,-0.0538,0.2077,0.111446,29.419,-453.967443,-453.959013,-453.958068,-454.001313,9
49842,N=C1OC(C=O)C1C=O,3.791,64.86,-0.2618,-0.053,0.2087,0.098486,28.708,-473.823189,-473.814917,-473.813972,-473.857044,9
49843,N=CN1C(CC1=N)C=O,4.266,74.69,-0.2386,-0.0469,0.1917,0.123884,30.388,-434.069567,-434.060975,-434.060031,-434.10354,9
49844,N=CN1C(CC1=O)C=O,5.2938,70.82,-0.2561,-0.0506,0.2056,0.111304,29.626,-453.966524,-453.957975,-453.957031,-454.000626,9
49845,O=CC1CC(=O)N1C=O,6.3346,65.55,-0.2641,-0.0576,0.2065,0.098874,28.688,-473.864289,-473.855915,-473.854971,-473.898216,9
49846,O=CC1NC(=O)C1C=O,3.8301,64.5,-0.261,-0.0528,0.2082,0.098862,29.059,-473.851635,-473.843299,-473.842355,-473.885382,9
49847,N=C1NC(C=O)C2OC12,3.8371,67.42,-0.2439,-0.0427,0.2012,0.112965,28.123,-453.937957,-453.93041,-453.929466,-453.970346,9
49848,N=C1OC(C=O)C2CC12,4.0303,70.79,-0.2554,-0.0364,0.219,0.124639,28.453,-437.89496,-437.887345,-437.8864,-437.92762,9
49849,N=C1OC(C=O)C2CN12,1.4354,67.67,-0.2674,-0.0501,0.2174,0.112656,27.741,-453.932902,-453.925345,-453.924401,-453.965663,9
49850,N=C1OC(C=O)C2NC12,2.4093,67.43,-0.2513,-0.0386,0.2127,0.112985,27.928,-453.933682,-453.926079,-453.925135,-453.966606,9
49851,N=C1OC(C=O)C2OC12,1.7992,63.84,-0.2653,-0.0479,0.2174,0.100129,27.152,-473.813977,-473.806462,-473.805518,-473.846889,9
49852,O=CC1CC(=O)C2CC12,2.2582,73.33,-0.2449,-0.0344,0.2105,0.135966,29.595,-421.854405,-421.846531,-421.845587,-421.887471,9
49853,O=CC1CC(=O)C2CN12,2.0225,68.88,-0.2536,-0.0432,0.2104,0.123857,28.712,-437.888183,-437.880449,-437.879505,-437.921098,9
49854,O=CC1CC(=O)C2NC12,2.7625,69.79,-0.2392,-0.0364,0.2027,0.124412,28.871,-437.892899,-437.885106,-437.884162,-437.925979,9
49855,O=CC1CC(=O)C2OC12,1.2997,66.02,-0.2517,-0.0481,0.2037,0.111553,28.093,-457.77339,-457.765667,-457.764722,-457.806524,9
49856,O=CC1CC(=O)N2CC12,1.6319,69.78,-0.2607,-0.0401,0.2206,0.124073,28.701,-437.89654,-437.88875,-437.887806,-437.929719,9
49857,O=CC1NC(=O)C2CC12,4.4889,69.15,-0.2477,-0.0385,0.2091,0.124973,28.888,-437.923176,-437.915441,-437.914497,-437.955922,9
49858,O=CC1NC(=O)C2NC12,5.3998,65.67,-0.2437,-0.0363,0.2075,0.113508,28.028,-453.958828,-453.951275,-453.950331,-453.991319,9
49859,O=CC1NC(=O)C2OC12,4.8375,62.08,-0.256,-0.0461,0.2099,0.100736,27.226,-473.839195,-473.83176,-473.830816,-473.871608,9
49860,O=CC1NC(=O)N2CC12,4.7502,65.62,-0.2597,-0.0476,0.2121,0.113301,27.843,-453.96313,-453.95556,-453.954616,-453.995766,9
49861,O=CC1OC(=O)C2CC12,5.4412,65.42,-0.2628,-0.0413,0.2215,0.112527,27.469,-457.796043,-457.788587,-457.787642,-457.828578,9
49862,O=CC1OC(=O)C2NC12,3.8627,61.93,-0.2573,-0.043,0.2143,0.100779,26.984,-473.833447,-473.825984,-473.82504,-473.866292,9
49863,O=CC1OC(=O)C2OC12,2.7145,58.38,-0.2712,-0.0528,0.2184,0.087906,26.223,-493.712379,-493.704998,-493.704054,-493.745224,9
49864,O=CC1OC(=O)N2CC12,2.7036,62.24,-0.2738,-0.0552,0.2186,0.100561,26.743,-473.83645,-473.829029,-473.828085,-473.869163,9
49865,O=CN1CC(=O)C2CC12,4.1439,71.27,-0.2443,-0.0341,0.2102,0.124678,28.664,-437.919049,-437.911303,-437.910359,-437.952161,9
49866,N=C1CC(=O)CN1C=O,2.646,67.95,-0.2569,-0.0571,0.1998,0.112551,28.864,-454.002872,-453.994837,-453.993893,-454.036495,9
49867,N=C1CC(C=O)C(=O)N1,2.0712,69.02,-0.264,-0.0435,0.2205,0.113231,28.836,-454.012612,-454.004646,-454.003702,-454.046163,9
49868,N=C1CC(C=O)C(=O)O1,1.9394,64.3,-0.2805,-0.0547,0.2258,0.100378,27.778,-473.886112,-473.878292,-473.877348,-473.919758,9
49869,N=C1CN(C=O)C(=O)N1,3.7585,67.18,-0.2652,-0.0295,0.2357,0.102146,28.093,-470.08199,-470.074123,-470.073178,-470.115019,9
49870,N=C1CN(C=O)C(=O)O1,3.992,62.31,-0.2817,-0.0422,0.2395,0.089502,26.825,-489.955548,-489.947906,-489.946962,-489.988447,9
49871,N=C1NC(=N)C(O1)C=O,2.4477,67.11,-0.2588,-0.0443,0.2145,0.101268,28.443,-470.039236,-470.031357,-470.030413,-470.072459,9
49872,N=C1NC(=O)C(O1)C=O,1.7365,62.31,-0.2697,-0.0549,0.2147,0.089171,27.301,-489.940984,-489.933329,-489.932385,-489.973989,9
49873,N=C1NC(=O)CC1C=O,2.5096,68.61,-0.2624,-0.0399,0.2225,0.113268,28.824,-454.013361,-454.005439,-454.004495,-454.046761,9
49874,N=C1NC(=O)CN1C=O,2.5097,66.92,-0.2594,-0.0252,0.2342,0.101975,28.151,-470.07599,-470.068165,-470.067221,-470.108957,9
49875,N=C1NC(=O)NC1C=O,2.4415,64.93,-0.2641,-0.0488,0.2153,0.101976,28.493,-470.072579,-470.064754,-470.063809,-470.105503,9
49876,N=C1NC(C=O)C(=O)N1,2.6775,66.45,-0.2516,-0.0499,0.2017,0.101326,29.08,-470.062577,-470.0545,-470.053556,-470.096069,9
49877,N=C1OC(=O)CC1C=O,2.4141,63.98,-0.2778,-0.05,0.2279,0.100439,27.758,-473.887272,-473.879494,-473.87855,-473.920733,9
49878,[NH2+]=C1OC(=O)O[C-]1C=O,6.8194,63.13,-0.2389,-0.055,0.184,0.076755,27.784,-509.818496,-509.810775,-509.809831,-509.850989,9
49879,N=CN1CC(=N)NC1=O,2.665,72.22,-0.2519,-0.0137,0.2382,0.114477,29.109,-450.182397,-450.174295,-450.173351,-450.215716,9
49880,N=CN1CC(=N)OC1=O,4.1723,67.24,-0.2711,-0.0238,0.2472,0.101895,27.784,-470.057152,-470.049304,-470.04836,-470.090299,9
49881,N=CN1CC(=O)CC1=N,1.7836,74.65,-0.2407,-0.043,0.1977,0.125177,29.84,-434.109906,-434.101741,-434.100797,-434.14348,9
49882,N=CN1CC(=O)CC1=O,3.3168,69.32,-0.2469,-0.0522,0.1947,0.11204,29.246,-453.997251,-453.988937,-453.987993,-454.031519,9
49883,N=CN1CC(=O)NC1=N,2.1005,72.14,-0.2448,-0.0185,0.2263,0.114949,28.989,-450.191067,-450.18321100000003,-450.182266,-450.223833,9
49884,N=CN1CC(=O)NC1=O,3.1424,66.68,-0.2623,-0.0245,0.2378,0.102338,28.02,-470.084702,-470.076838,-470.075894,-470.117768,9
49885,O=CC1CC(=O)NC1=O,1.8835,63.62,-0.2669,-0.0503,0.2166,0.101039,27.836,-473.915255,-473.907482,-473.906538,-473.948537,9
49886,C1C(=O)CN(C1=O)C=O,3.2934,64.11,-0.2562,-0.0633,0.193,0.099574,28.352,-473.896033,-473.887918,-473.886974,-473.930003,9
49887,C1C(=O)NC(=O)N1C=O,3.0286,61.76,-0.2701,-0.0394,0.2306,0.089981,27.027,-489.983848,-489.976204,-489.97526,-490.016641,9
49888,N=C1CC=CC(O1)C=O,4.3014,72.23,-0.2504,-0.0435,0.2069,0.124117,29.336,-437.904493,-437.896544,-437.895599,-437.93756,9
49889,O=CC1CC(=O)CC=C1,3.1319,76.0,-0.245,-0.0384,0.2066,0.135237,30.357,-421.866303,-421.857935,-421.856991,-421.900513,9
49890,O=CC1CC(=O)NC=C1,3.5923,72.75,-0.2286,-0.042,0.1866,0.124979,29.661,-437.941495,-437.933411,-437.932466,-437.974944,9
49891,O=CC1CC(=O)NC=N1,3.2868,68.23,-0.2555,-0.0374,0.2181,0.113254,28.426,-454.002271,-453.994428,-453.993484,-454.03547,9
49892,O=CC1CC(=O)OC=N1,2.0471,63.75,-0.2696,-0.0474,0.2222,0.100397,27.407,-473.872444,-473.864757,-473.863813,-473.90556,9
49893,O=CC1NC(=O)CC=C1,4.8206,72.34,-0.2454,-0.0433,0.202,0.124468,29.558,-437.937212,-437.929116,-437.928172,-437.970864,9
49894,O=CC1NC(=O)NC=C1,4.6515,68.87,-0.2219,-0.039,0.1829,0.11348,29.298,-454.003789,-453.99571100000003,-453.994767,-454.037732,9
49895,O=CC1OC(=O)CC=C1,5.2868,67.27,-0.2578,-0.0494,0.2083,0.11191,28.414,-457.806225,-457.79845,-457.797506,-457.839062,9
49896,O=CC1OC(=O)NC=C1,5.554,64.61,-0.2348,-0.0424,0.1924,0.101133,27.818,-473.872847,-473.865227,-473.864283,-473.905503,9
49897,C1C=CN(CC1=O)C=O,2.4034,74.76,-0.2285,-0.0373,0.1911,0.124829,29.181,-437.938878,-437.930902,-437.929958,-437.972161,9
49898,C1C(=O)CN(C=N1)C=O,1.9904,69.91,-0.247,-0.0488,0.1982,0.112976,28.296,-453.990992,-453.982987,-453.982042,-454.024834,9
49899,C1C(=O)NC=CN1C=O,2.5083,72.49,-0.2147,-0.0294,0.1853,0.114405,28.533,-454.011985,-454.004269,-454.003325,-454.044668,9
49900,N=C1C(CN1C=O)C#C,4.251,75.64,-0.2591,-0.0332,0.2259,0.111561,30.606,-416.787657,-416.77909,-416.778146,-416.821453,9
49901,N=C1C(CN1C=O)C#N,5.0324,70.43,-0.2778,-0.0491,0.2287,0.101224,28.56,-432.892012,-432.883809,-432.882865,-432.925602,9
49902,N=CN1CC(C#C)C1=O,4.9911,77.43,-0.2501,-0.028,0.2221,0.1115,30.785,-416.787419,-416.778743,-416.777799,-416.821406,9
49903,N=CN1CC(C#N)C1=O,6.2507,72.11,-0.2725,-0.0444,0.2281,0.101216,28.706,-432.891922,-432.883624,-432.88268,-432.925691,9
49904,O=CN1CC(C#C)C1=O,5.3122,71.99,-0.2587,-0.0458,0.2129,0.099082,29.835,-436.68528,-436.676777,-436.675832,-436.71913,9
49905,O=CN1CC(C#N)C1=O,5.5323,66.8,-0.2807,-0.0629,0.2178,0.088762,27.789,-452.788636,-452.780502,-452.779558,-452.822264,9
49906,O=CC1CC(C1)C1CC1,3.1613,84.62,-0.244,-0.0175,0.2265,0.181874,33.642,-387.075827,-387.066715,-387.065771,-387.11079,9
49907,O=CC1CC(C1)C1CO1,3.3199,76.58,-0.2473,-0.0208,0.2266,0.158196,31.699,-422.998395,-422.989634,-422.98869,-423.032941,9
49908,O=CC1CC(C1)N1CC1,3.2514,81.7,-0.242,-0.0189,0.2231,0.170012,32.65,-403.111415,-403.102497,-403.101553,-403.146177,9
49909,O=CC1CC(O1)C1CC1,2.2837,76.91,-0.2415,-0.0296,0.2119,0.157758,32.007,-423.000452,-422.991532,-422.990587,-423.035639,9
49910,O=CC1CC(O1)C1CN1,2.2605,72.8,-0.2483,-0.0332,0.2151,0.147085,30.605,-439.039342,-439.030776,-439.029832,-439.07379,9
49911,O=CC1CC(O1)C1CO1,2.6116,69.35,-0.2478,-0.0281,0.2197,0.134295,29.792,-458.920443,-458.912012,-458.911068,-458.954898,9
49912,C1CC1C2CN(C2)C=O,4.4219,82.66,-0.2377,0.0278,0.2656,0.171218,32.356,-403.144171,-403.135111,-403.134166,-403.179863,9
49913,O=CN1CC(C1)C1CO1,2.9258,75.36,-0.2447,0.022,0.2667,0.147282,30.586,-439.065307,-439.056484,-439.055539,-439.101028,9
49914,C1CN1C2CN(C2)C=O,4.9986,79.88,-0.2384,0.027,0.2654,0.159312,31.36,-419.178563,-419.16971,-419.168766,-419.214059,9
49915,N=C1C(CN1C=O)C=O,3.4631,70.23,-0.2636,-0.0484,0.2152,0.111741,29.295,-453.96855,-453.960075,-453.959131,-454.00265,9
49916,N=CN1CC(C=O)C1=O,4.1574,72.1,-0.2578,-0.0471,0.2107,0.111717,29.45,-453.967786,-453.959219,-453.958275,-454.002045,9
49917,O=CC1CN(C=O)C1=O,4.5696,66.84,-0.2663,-0.0592,0.2071,0.099284,28.512,-473.865407,-473.857015,-473.856071,-473.899517,9
49918,O=CC1CC(C=O)C=C1,1.038,76.74,-0.2553,-0.0422,0.2131,0.134599,30.463,-421.852286,-421.843652,-421.842708,-421.88731,9
49919,O=CC1CN(C=O)C=C1,3.8562,75.4,-0.2218,-0.0403,0.1815,0.124236,29.26,-437.926073,-437.917838,-437.916894,-437.959998,9
49920,O=CC1CN(C=O)C=N1,2.6152,69.97,-0.252,-0.0466,0.2054,0.112849,28.102,-453.985962,-453.977879,-453.976935,-454.019783,9
49921,O=CC1NC(C=O)C=C1,1.7694,72.95,-0.2356,-0.0442,0.1913,0.12278,30.234,-437.893943,-437.885387,-437.884443,-437.928529,9
49922,O=CC1OC(C=O)C=C1,4.4059,68.26,-0.2415,-0.0484,0.1931,0.110211,28.98,-457.770658,-457.762456,-457.761512,-457.804308,9
49923,O=CC1CC(C=C1)C#C,2.269,81.66,-0.2457,-0.0339,0.2119,0.134601,31.711,-384.673271,-384.664595,-384.663651,-384.707593,9
49924,O=CC1CC(C=C1)C#N,1.9273,76.06,-0.2597,-0.0485,0.2112,0.124363,29.602,-400.780532,-400.772211,-400.771267,-400.814766,9
49925,O=CC1NC(C=C1)C#N,2.1999,72.55,-0.2495,-0.0488,0.2007,0.112657,29.236,-416.819151,-416.810933,-416.809988,-416.853019,9
49926,O=CC1OC(C=C1)C#C,3.2889,74.18,-0.243,-0.0355,0.2075,0.110065,30.103,-420.587685,-420.579331,-420.578387,-420.621598,9
49927,O=CC1OC(C=C1)C#N,4.5538,68.72,-0.2601,-0.0512,0.2089,0.099754,28.075,-436.692954,-436.68495,-436.684006,-436.726698,9
49928,O=CN1CC(C=C1)C#C,3.2457,81.04,-0.2207,-0.0112,0.2095,0.124019,30.654,-400.744593,-400.736197,-400.735253,-400.778341,9
49929,O=CN1CC(C=C1)C#N,2.3603,75.52,-0.2372,-0.0273,0.2098,0.113746,28.563,-416.850986,-416.842931,-416.841987,-416.884742,9
49930,O=CN1CC(N=C1)C#C,3.368,75.74,-0.2541,-0.0303,0.2237,0.112606,29.451,-416.802736,-416.79446,-416.793516,-416.836921,9
49931,O=CN1CC(N=C1)C#N,3.9124,70.28,-0.2715,-0.0472,0.2244,0.102298,27.396,-432.907706,-432.899807,-432.898863,-432.941468,9
49932,O=CC1CC(CC#C)C1,2.5141,83.1,-0.2476,-0.025,0.2226,0.157083,34.107,-385.856978,-385.847596,-385.846652,-385.892223,9
49933,O=CC1CC(CC#C)O1,1.8342,74.67,-0.2478,-0.0351,0.2126,0.132836,32.527,-421.778296,-421.769089,-421.768145,-421.813911,9
49934,O=CC1CC(CC#N)C1,2.9391,77.33,-0.2604,-0.032,0.2284,0.14687,31.929,-401.96612,-401.957088,-401.956143,-402.001371,9
49935,O=CC1CC(CC#N)N1,5.6416,73.17,-0.2463,-0.0443,0.202,0.135788,31.049,-418.0072,-417.998469,-417.997525,-418.041597,9
49936,O=CC1CC(CC#N)O1,4.0032,69.53,-0.2612,-0.0467,0.2145,0.122661,30.402,-437.885496,-437.876693,-437.875749,-437.920875,9
49937,C#CCN1CC(C1)C=O,2.8501,79.87,-0.2344,-0.0236,0.2108,0.145287,33.037,-401.888389,-401.879156,-401.878211,-401.923319,9
49938,C1C(CN1CC#N)C=O,3.758,74.83,-0.2525,-0.0335,0.219,0.134971,31.012,-417.99473,-417.985833,-417.984889,-418.02961,9
49939,C#CCC1CN(C1)C=O,3.7715,80.66,-0.2425,0.0227,0.2652,0.14636,32.816,-401.923633,-401.914259,-401.913315,-401.959609,9
49940,C1C(CN1C=O)CC#N,1.2886,75.54,-0.2539,0.01,0.2638,0.136091,30.748,-418.030507,-418.021497,-418.020552,-418.066279,9
49941,N=CN1CC1(C#C)C#C,1.5426,82.11,-0.2444,-0.0082,0.2363,0.10939,33.307,-379.563007,-379.553972,-379.553028,-379.596711,9
49942,N=CN1CC1(C#C)C#N,3.7735,76.27,-0.2663,-0.0275,0.2388,0.099087,31.181,-395.666846,-395.658173,-395.657229,-395.700391,9
49943,N=CN1CC1(C#N)C#N,3.0352,71.14,-0.2924,-0.0484,0.244,0.088602,29.201,-411.76696,-411.758624,-411.75768,-411.80034,9
49944,O=CC1CC1(C#C)C#C,2.6626,80.82,-0.247,-0.0362,0.2107,0.108342,33.623,-383.412695,-383.403539,-383.402595,-383.44667,9
49945,O=CC1CC1(C#C)C#N,3.7162,74.94,-0.2686,-0.0532,0.2154,0.098088,31.456,-399.516864,-399.508068,-399.507124,-399.550713,9
49946,O=CC1CC1(C#N)C#N,3.8447,69.76,-0.2882,-0.0703,0.2179,0.087668,29.44,-415.617785,-415.609328,-415.608384,-415.651462,9
49947,O=CC1NC1(C#C)C#C,2.6863,77.28,-0.2503,-0.0452,0.2051,0.096821,32.737,-399.449692,-399.440678,-399.439734,-399.483632,9
49948,O=CC1NC1(C#C)C#N,2.2323,71.55,-0.272,-0.0629,0.2091,0.086459,30.642,-415.551937,-415.543271,-415.542327,-415.585748,9
49949,O=CC1NC1(C#N)C#N,3.2499,66.42,-0.2912,-0.081,0.2102,0.075897,28.732,-431.651057,-431.642698,-431.641754,-431.684738,9
49950,O=CC1OC1(C#C)C#C,2.2837,73.58,-0.264,-0.0577,0.2064,0.083861,31.99,-419.327817,-419.318897,-419.317952,-419.361725,9
49951,O=CC1OC1(C#C)C#N,2.9672,67.81,-0.2846,-0.0766,0.208,0.073492,29.927,-435.428442,-435.419862,-435.418918,-435.46222,9
49952,O=CC1OC1(C#N)C#N,1.9732,62.77,-0.3031,-0.0962,0.2069,0.062899,28.058,-451.525145,-451.516862,-451.515918,-451.558787,9
49953,C#CC1(CN1C=O)C#C,2.8134,77.18,-0.2625,-0.0204,0.2421,0.096942,32.396,-399.460025,-399.451077,-399.450133,-399.493797,9
49954,O=CN1CC1(C#C)C#N,2.7223,71.58,-0.2846,-0.0396,0.245,0.086593,30.314,-415.562637,-415.554041,-415.553096,-415.596258,9
49955,C1C(N1C=O)(C#N)C#N,1.9959,66.65,-0.3028,-0.0602,0.2426,0.076041,28.4,-431.660959,-431.652677,-431.651733,-431.694437,9
49956,N=CN1CC1(C=O)C#C,1.671,75.86,-0.2532,-0.0431,0.2102,0.109635,32.025,-416.745954,-416.736988,-416.736044,-416.779967,9
49957,N=CN1CC1(C=O)C#N,3.5754,70.64,-0.2784,-0.0625,0.2158,0.099199,30.03,-432.848604,-432.83997,-432.839025,-432.882464,9
49958,O=CC1CC1(C=O)C#C,3.4368,75.46,-0.2521,-0.0592,0.1929,0.108641,32.391,-420.595992,-420.586892,-420.585947,-420.630183,9
49959,O=CC1CC1(C=O)C#N,2.3334,69.6,-0.2707,-0.078,0.1927,0.098376,30.276,-436.699268,-436.690531,-436.689587,-436.733288,9
49960,O=CC1NC1(C=O)C#C,4.6147,72.0,-0.2533,-0.0649,0.1884,0.096991,31.51,-436.630111,-436.62111,-436.620166,-436.664589,9
49961,O=CC1NC1(C=O)C#N,3.7341,66.52,-0.2857,-0.0774,0.2083,0.086508,29.578,-452.731929,-452.723281,-452.722337,-452.766054,9
49962,O=CC1OC1(C=O)C#C,3.4515,68.09,-0.2672,-0.0802,0.187,0.083948,30.868,-456.506735,-456.497786,-456.496842,-456.541166,9
49963,O=CC1OC1(C=O)C#N,0.701,62.34,-0.2861,-0.1017,0.1845,0.073499,28.909,-472.606332,-472.597713,-472.596768,-472.640619,9
49964,O=CN1CC1(C=O)C#C,0.8631,71.12,-0.2665,-0.0523,0.2142,0.097104,31.176,-436.642339,-436.633436,-436.632492,-436.676461,9
49965,O=CN1CC1(C=O)C#N,3.5459,66.11,-0.2877,-0.0722,0.2155,0.086586,29.255,-452.743303,-452.734705,-452.733761,-452.777297,9
49966,N=CN1CC1(C=O)C=O,1.0212,70.76,-0.2522,-0.0609,0.1913,0.109802,30.881,-453.925747,-453.916845,-453.915901,-453.959881,9
49967,O=CC1CC1(C=O)C=O,2.6347,69.24,-0.2596,-0.0762,0.1834,0.108889,31.062,-457.776362,-457.767361,-457.766417,-457.810742,9
49968,O=CC1NC1(C=O)C=O,1.5858,66.04,-0.2714,-0.0817,0.1897,0.097554,30.093,-473.81491,-473.806115,-473.805171,-473.849174,9
49969,O=CC1OC1(C=O)C=O,2.5681,62.02,-0.2746,-0.1008,0.1739,0.084075,29.68,-493.681538,-493.672673,-493.671729,-493.716052,9
49970,C1C(N1C=O)(C=O)C=O,2.4416,65.84,-0.2643,-0.07,0.1943,0.097399,29.96,-473.823059,-473.814287,-473.813343,-473.857131,9
49971,O=CC1CC11C2CC1C2,3.4469,82.49,-0.2429,-0.0133,0.2296,0.159319,30.374,-385.830989,-385.82325,-385.822306,-385.863453,9
49972,O=CC1CC11C2CC1O2,1.5582,75.05,-0.2475,-0.0223,0.2252,0.134547,29.409,-421.738772,-421.731096,-421.730152,-421.771303,9
49973,O=CC1CC11C2CN1C2,3.3822,78.82,-0.2456,-0.0204,0.2252,0.147496,29.645,-401.856068,-401.848424,-401.84748,-401.88848,9
49974,O=CC1NC11C2CC1C2,3.4959,78.55,-0.2456,-0.0231,0.2224,0.147893,29.632,-401.872975,-401.865349,-401.864405,-401.905405,9
49975,O=CC1NC11C2CC1O2,2.1254,71.34,-0.25,-0.0316,0.2184,0.12305,28.671,-437.779562,-437.772015,-437.77107,-437.812022,9
49976,O=CC1OC11C2CC1C2,2.9914,74.82,-0.2584,-0.038,0.2203,0.1352,28.884,-421.756154,-421.748635,-421.747691,-421.788508,9
49977,O=CC1OC11C2CC1N2,1.4984,71.93,-0.2526,-0.0439,0.2087,0.123652,28.265,-437.788057,-437.780597,-437.779653,-437.820412,9
49978,O=CC1OC11C2CC1O2,1.9948,67.66,-0.2592,-0.0473,0.2119,0.110316,27.907,-457.660831,-457.653396,-457.652452,-457.693196,9
49979,O=CN1CC11C2CC1C2,3.6977,78.78,-0.2486,0.0037,0.2523,0.148199,29.242,-401.883851,-401.876295,-401.875351,-401.916125,9
49980,O=CN1CC11C2CC1O2,2.4184,71.47,-0.2569,-0.0055,0.2514,0.123342,28.28,-437.790453,-437.782956,-437.782012,-437.8228,9
49981,N=C1CC2(CC2C=O)O1,2.7349,73.64,-0.2559,-0.0338,0.2222,0.122701,30.168,-437.875511,-437.867377,-437.866433,-437.908786,9
49982,O=CC1CC11CC(=O)C1,2.6175,75.39,-0.2555,-0.0405,0.2149,0.133403,31.319,-421.82918,-421.820725,-421.819781,-421.863165,9
49983,O=CC1CC11CC(=O)N1,3.4549,73.11,-0.2499,-0.0304,0.2195,0.122623,30.827,-437.897886,-437.889503,-437.888558,-437.931512,9
49984,O=CC1CC11CC(=O)O1,3.4513,68.25,-0.2643,-0.0389,0.2254,0.110687,29.137,-457.779321,-457.771364,-457.77042,-457.812466,9
49985,O=CC1NC11CC(=O)C1,2.6064,71.47,-0.2552,-0.0466,0.2086,0.12173,30.685,-437.869444,-437.861065,-437.860121,-437.903479,9
49986,O=CC1OC11CC(=O)C1,1.0663,67.91,-0.2609,-0.0564,0.2045,0.108802,30.034,-457.75107,-457.742793,-457.741848,-457.784921,9
49987,C1C(=O)CC12CN2C=O,1.3002,71.76,-0.2552,-0.0417,0.2135,0.121963,30.338,-437.879753,-437.871436,-437.870492,-437.913541,9
49988,O=CC1CC11CC2CC12,3.6988,82.02,-0.2412,-0.0136,0.2275,0.158787,31.302,-385.856812,-385.848744,-385.8478,-385.889674,9
49989,O=CC1CC11CC2CN12,2.9853,78.07,-0.2413,-0.0204,0.2209,0.147039,30.464,-401.895313,-401.887372,-401.886428,-401.928054,9
49990,O=CC1CC11CC2NC12,4.9321,78.77,-0.2358,-0.0126,0.2232,0.147227,30.59,-401.892774,-401.884817,-401.883873,-401.925575,9
49991,O=CC1CC11CC2OC12,4.4396,74.58,-0.2479,-0.0193,0.2286,0.134456,29.835,-421.775843,-421.767978,-421.767034,-421.808637,9
49992,O=CC1CC11CN2CC12,2.1631,78.22,-0.2397,-0.022,0.2177,0.147085,30.405,-401.892375,-401.884412,-401.883468,-401.925237,9
49993,O=CC1CC11OC2CC12,4.2335,74.7,-0.2387,-0.0152,0.2235,0.134267,30.029,-421.771393,-421.763529,-421.762585,-421.80413,9
49994,O=CC1NC11CC2CC12,3.7971,78.31,-0.2405,-0.0225,0.2181,0.147391,30.515,-401.897978,-401.890049,-401.889105,-401.930757,9
49995,O=CC1NC11CC2NC12,4.9287,75.03,-0.2402,-0.022,0.2181,0.135788,29.828,-417.933188,-417.925367,-417.924423,-417.965907,9
49996,O=CC1NC11CC2OC12,4.0165,70.86,-0.2505,-0.0287,0.2218,0.12296,29.09,-437.815748,-437.808009,-437.807064,-437.848487,9
49997,O=CC1NC11CN2CC12,2.4084,74.66,-0.2385,-0.0308,0.2078,0.135655,29.624,-417.932903,-417.925088,-417.924144,-417.965656,9
49998,O=CC1OC11CC2CC12,3.2661,74.66,-0.2542,-0.0366,0.2176,0.134509,29.83,-421.780447,-421.772604,-421.77166,-421.813179,9
49999,O=CC1OC11CC2NC12,3.5622,70.8,-0.2443,-0.0385,0.2058,0.12301,28.958,-437.813461,-437.805731,-437.804787,-437.846069,9
50000,O=CC1OC11CC2OC12,3.1748,67.15,-0.2627,-0.0436,0.2192,0.110136,28.377,-457.69734,-457.689696,-457.688752,-457.730013,9
50001,O=CC1OC11CN2CC12,1.6463,71.04,-0.2504,-0.0452,0.2053,0.122852,28.896,-437.814561,-437.806857,-437.805913,-437.847206,9
50002,O=CN1CC11CC2CC12,3.8876,77.99,-0.2481,0.0048,0.2528,0.147614,30.157,-401.909929,-401.90203,-401.901086,-401.942633,9
50003,O=CN1CC11CC2NC12,4.9111,74.72,-0.2423,0.0046,0.2469,0.136091,29.414,-417.945107,-417.937317,-417.936373,-417.977832,9
50004,O=CN1CC11CC2OC12,3.9019,70.67,-0.252,-0.0024,0.2496,0.123288,28.671,-437.827209,-437.819509,-437.818565,-437.859916,9
50005,O=CN1CC11CN2CC12,2.0999,74.3,-0.2509,-0.0041,0.2467,0.135989,29.211,-417.944734,-417.936973,-417.936029,-417.97737,9
50006,O=CC1CC11CC=CC1,3.3231,82.3,-0.2427,-0.0173,0.2254,0.159342,31.266,-385.901399,-385.893217,-385.892273,-385.934605,9
50007,O=CC1CC11CN=CO1,2.7136,70.98,-0.2474,-0.0335,0.2139,0.124006,28.718,-437.889423,-437.881589,-437.880644,-437.922583,9
50008,O=CC1NC11CC=CC1,3.3483,78.47,-0.2447,-0.0262,0.2184,0.147719,30.591,-401.94322,-401.935116,-401.934171,-401.976481,9
50009,O=CC1OC11CC=CC1,2.8333,74.88,-0.2559,-0.0397,0.2162,0.134791,29.967,-421.826299,-421.818276,-421.817331,-421.859473,9
50010,O=CN1CC11CC=CC1,3.6844,78.7,-0.2492,-0.0003,0.2489,0.147904,30.275,-401.953946,-401.945886,-401.944942,-401.987162,9
50011,N=C1NCC11OC1C=O,4.9051,69.41,-0.2516,-0.0413,0.2103,0.111172,29.921,-453.911935,-453.903687,-453.902743,-453.945179,9
50012,N=C1OCC11CC1C=O,3.9,72.27,-0.2495,-0.0277,0.2218,0.12359,29.799,-437.875894,-437.867757,-437.866813,-437.9091,9
50013,N=C1OCC11CN1C=O,3.8507,69.09,-0.2647,-0.0164,0.2484,0.11208,28.748,-453.92488,-453.916908,-453.915964,-453.957917,9
50014,N=C1OCC11NC1C=O,4.389,68.75,-0.2548,-0.0375,0.2174,0.111815,29.117,-453.911761,-453.903727,-453.902783,-453.944963,9
50015,N=C1OCC11OC1C=O,3.2096,65.1,-0.2666,-0.0523,0.2143,0.099077,28.367,-473.792776,-473.784854,-473.78391,-473.82587,9
50016,N=CN1CC11COC1=O,2.8316,68.88,-0.2611,-0.0191,0.2421,0.112633,28.505,-453.931389,-453.923501,-453.922557,-453.964318,9
50017,O=CC1CC11CCC1=O,3.585,76.66,-0.2528,-0.0491,0.2037,0.134069,31.04,-421.834321,-421.825796,-421.824852,-421.868233,9
50018,O=CC1CC11CNC1=O,4.2238,72.7,-0.2578,-0.0326,0.2252,0.123348,30.357,-437.900117,-437.891633,-437.890689,-437.93394,9
50019,O=CC1CC11COC1=O,3.7474,68.03,-0.2701,-0.0469,0.2232,0.111545,28.669,-457.779603,-457.771617,-457.770672,-457.81284,9
50020,O=CC1CC11NCC1=O,4.2135,73.18,-0.2426,-0.05,0.1926,0.122642,30.4,-437.869405,-437.861029,-437.860085,-437.903064,9
50021,O=CC1CC11OCC1=O,2.7836,69.83,-0.2553,-0.0565,0.1989,0.109867,29.523,-457.747987,-457.739757,-457.738813,-457.781529,9
50022,O=CC1NC11CCC1=O,2.5376,73.14,-0.2599,-0.0607,0.1992,0.12259,30.269,-437.874437,-437.866037,-437.865093,-437.90825,9
50023,O=CC1NC11CNC1=O,3.4095,68.99,-0.2611,-0.0416,0.2194,0.111978,29.553,-453.940476,-453.932161,-453.931217,-453.974084,9
50024,O=CC1NC11COC1=O,2.3879,64.5,-0.2729,-0.0566,0.2163,0.100048,27.918,-473.818904,-473.811043,-473.810099,-473.85206,9
50025,O=CC1OC11CCC1=O,3.1617,69.37,-0.2605,-0.071,0.1895,0.109563,29.657,-457.750402,-457.742095,-457.741151,-457.784148,9
50026,O=CC1OC11CNC1=O,4.0616,65.46,-0.2665,-0.0561,0.2105,0.099019,28.892,-473.816574,-473.808375,-473.80743,-473.850051,9
50027,O=CC1OC11COC1=O,2.8288,60.97,-0.2845,-0.0707,0.2138,0.087043,27.278,-493.694318,-493.686545,-493.6856,-493.727404,9
50028,O=CN1CC11CCC1=O,4.6819,72.82,-0.2527,-0.049,0.2037,0.12269,30.009,-437.883036,-437.874704,-437.87376,-437.916612,9
50029,O=CN1CC11CNC1=O,5.5685,68.94,-0.2551,-0.0091,0.246,0.112068,29.296,-453.949293,-453.941021,-453.940077,-453.98275,9
50030,O=CN1CC11COC1=O,4.1983,64.39,-0.2727,-0.0303,0.2424,0.100142,27.655,-473.82791,-473.820098,-473.819154,-473.860895,9
50031,O=CC1CC11CCC=C1,3.4284,84.59,-0.2314,-0.0207,0.2108,0.159364,31.454,-385.903229,-385.894936,-385.893992,-385.936622,9
50032,O=CC1CC11COC=N1,3.0505,72.27,-0.2426,-0.0322,0.2104,0.12433,28.605,-437.891946,-437.88414,-437.883196,-437.925044,9
50033,O=CC1CC11OCC=C1,4.05,78.45,-0.2244,-0.0206,0.2038,0.134893,30.097,-421.822922,-421.814867,-421.813922,-421.856066,9
50034,O=CC1NC11CCC=C1,3.4912,81.24,-0.2338,-0.029,0.2048,0.147919,30.668,-401.946062,-401.93787,-401.936925,-401.979553,9
50035,O=CC1OC11CCC=C1,3.1866,77.14,-0.2485,-0.0413,0.2073,0.134989,29.987,-421.828399,-421.820245,-421.819301,-421.86228,9
50036,O=CN1CC11CCC=C1,3.9125,81.02,-0.2419,-0.0005,0.2414,0.147987,30.371,-401.957554,-401.949369,-401.948425,-401.9911,9
50037,O=CC1CC11CCCC1,3.5195,84.42,-0.2421,-0.0153,0.2268,0.183275,32.876,-387.108832,-387.10015,-387.099206,-387.143095,9
50038,O=CC1CC11CCCO1,3.6243,78.15,-0.2344,-0.0183,0.2161,0.158992,31.488,-423.030352,-423.021886,-423.020942,-423.064803,9
50039,O=CC1CC11CCOC1,2.165,77.12,-0.2496,-0.0232,0.2264,0.159507,31.141,-423.025396,-423.01701,-423.016066,-423.059326,9
50040,O=CC1CC11COCO1,2.2529,70.66,-0.2467,-0.0276,0.2191,0.135093,29.771,-458.949513,-458.941294,-458.94035,-458.983522,9
50041,O=CC1NC11CCCC1,3.5627,80.56,-0.2438,-0.0241,0.2197,0.171777,32.131,-403.150777,-403.142249,-403.141305,-403.184805,9
50042,O=CC1NC11CCOC1,1.8813,73.31,-0.2509,-0.0314,0.2195,0.147891,30.441,-439.066621,-439.058336,-439.057392,-439.100463,9
50043,O=CC1OC11CCCC1,3.3225,76.76,-0.2549,-0.0397,0.2152,0.158806,31.387,-423.031937,-423.023523,-423.022579,-423.065616,9
50044,O=CC1OC11CCOC1,1.7073,69.77,-0.2608,-0.045,0.2158,0.13495,29.816,-458.94928,-458.941102,-458.940158,-458.982866,9
50045,C1CCC2(C1)CN2C=O,3.8534,80.6,-0.247,0.0016,0.2487,0.17195,31.805,-403.161853,-403.153365,-403.152421,-403.195909,9
50046,O=CN1CC11CCOC1,2.2248,73.41,-0.2557,-0.0067,0.249,0.148015,30.167,-439.077712,-439.069456,-439.068512,-439.111484,9
50047,O=CC1CC1C#CC#C,2.8424,91.38,-0.2415,-0.0336,0.2079,0.10994,32.259,-383.433183,-383.424235,-383.423291,-383.467648,9
50048,O=CC1CC1C#CC#N,5.3586,83.81,-0.2673,-0.0554,0.2119,0.099725,29.999,-399.532468,-399.523897,-399.522953,-399.566817,9
50049,O=CC1NC1C#CC#C,2.8699,87.25,-0.2466,-0.042,0.2046,0.098429,31.41,-399.468349,-399.459538,-399.458594,-399.502794,9
50050,O=CC1NC1C#CC#N,5.5747,79.56,-0.2703,-0.0634,0.2069,0.088152,29.205,-415.566719,-415.55827,-415.557326,-415.601055,9
50051,O=CC1OC1C#CC#C,2.2879,83.24,-0.2587,-0.0557,0.203,0.085416,30.745,-419.347625,-419.338876,-419.337931,-419.382048,9
50052,O=CC1OC1C#CC#N,3.6161,75.54,-0.2822,-0.078,0.2042,0.075189,28.508,-435.444314,-435.43594,-435.434996,-435.478606,9
50053,O=CN1CC1C#CC#C,2.9036,87.4,-0.25,-0.0374,0.2125,0.098595,31.062,-399.480716,-399.471941,-399.470997,-399.515055,9
50054,O=CN1CC1C#CC#N,4.423,79.92,-0.2787,-0.0645,0.2142,0.088356,28.822,-415.578427,-415.570032,-415.569088,-415.612634,9
50055,N=C(C#N)N1CC1C=O,6.3098,70.22,-0.2712,-0.0698,0.2014,0.099551,29.481,-432.846515,-432.838026,-432.837082,-432.880326,9
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50076,O=CC1CN1C1COC1,2.8147,74.72,-0.2491,-0.0384,0.2107,0.146347,30.799,-439.027239,-439.01856,-439.017615,-439.062034,9
50077,O=CC1NC1C1CCC1,3.189,81.29,-0.2469,-0.0252,0.2216,0.170875,32.611,-403.118842,-403.109981,-403.109037,-403.153629,9
50078,O=CC1NC1C1CCO1,4.7083,73.42,-0.2372,-0.0164,0.2209,0.147326,30.665,-439.040771,-439.032162,-439.031218,-439.075631,9
50079,O=CC1NC1C1COC1,2.5437,73.44,-0.2536,-0.0337,0.2199,0.146984,30.804,-439.035578,-439.02679,-439.025846,-439.071094,9
50080,O=CC1OC1C1CCC1,3.0341,77.52,-0.2585,-0.0421,0.2163,0.158183,31.663,-422.997936,-422.989228,-422.988283,-423.03226,9
50081,O=CC1OC1C1CCO1,3.9492,69.68,-0.2483,-0.0288,0.2196,0.134442,29.91,-458.921697,-458.913192,-458.912248,-458.956466,9
50082,O=CC1OC1C1COC1,2.677,69.7,-0.254,-0.0512,0.2029,0.134333,29.836,-458.914511,-458.905903,-458.904959,-458.949442,9
50083,O=CN1CC1C1CCC1,3.7346,80.25,-0.2477,0.0086,0.2563,0.171392,32.079,-403.12849,-403.119836,-403.118892,-403.162372,9
50084,O=CN1CC1C1CCO1,3.4444,74.44,-0.2524,-0.0003,0.2521,0.147249,30.476,-439.05208,-439.043472,-439.042528,-439.086629,9
50085,O=CN1CC1C1COC1,4.5396,72.49,-0.2514,0.0062,0.2576,0.147619,30.228,-439.044968,-439.036532,-439.035588,-439.078837,9
50086,O=CC1CC1CC1CC1,3.4253,84.78,-0.2442,-0.0156,0.2286,0.181698,34.369,-387.075113,-387.065802,-387.064858,-387.110329,9
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50088,O=CC1CC1CN1CC1,3.1634,82.06,-0.2405,-0.0181,0.2224,0.169918,33.308,-403.108756,-403.099645,-403.098701,-403.143653,9
50089,O=CC1CC1OC1CC1,2.9966,77.37,-0.2409,-0.017,0.2239,0.157183,32.991,-422.992254,-422.983286,-422.982342,-423.026981,9
50090,O=CC1CN1CC1CC1,3.0273,82.57,-0.2396,-0.0292,0.2104,0.169669,33.494,-403.106558,-403.097417,-403.096473,-403.14145,9
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50092,O=CC1CN1CC1CO1,2.9679,74.91,-0.2481,-0.0358,0.2123,0.145649,31.761,-439.027325,-439.018394,-439.01745,-439.062287,9
50093,O=CC1NC1CC1CC1,3.2805,81.16,-0.2476,-0.0259,0.2217,0.170218,33.583,-403.115651,-403.106459,-403.105515,-403.150838,9
50094,O=CC1NC1CC1CO1,2.2707,74.51,-0.2514,-0.0302,0.2212,0.146262,31.835,-439.038752,-439.029782,-439.028838,-439.073942,9
50095,O=CC1NC1CN1CC1,2.5767,78.38,-0.2409,-0.0284,0.2125,0.158519,32.498,-419.149566,-419.140587,-419.139642,-419.18443,9
50096,O=CC1OC1CC1CC1,2.76,77.5,-0.2594,-0.0402,0.2192,0.15729,32.86,-422.99628,-422.987159,-422.986215,-423.031543,9
50097,O=CC1OC1CC1CO1,2.4262,70.88,-0.2633,-0.0446,0.2188,0.133289,31.133,-458.918623,-458.909724,-458.90878,-458.95386,9
50098,O=CC1OC1CN1CC1,2.2455,74.79,-0.2471,-0.0427,0.2044,0.145609,31.766,-439.029535,-439.020649,-439.019705,-439.064346,9
50099,O=CN1CC1CC1CC1,3.667,81.44,-0.2489,0.0039,0.2528,0.170493,33.115,-403.127752,-403.118679,-403.117735,-403.162582,9
50100,O=CN1CC1CC1CO1,4.9396,73.68,-0.2444,0.0088,0.2533,0.146603,31.366,-439.050707,-439.041938,-439.040994,-439.085118,9
50101,O=CN1CC1CN1CC1,4.5904,78.55,-0.2412,0.0089,0.2501,0.158754,32.026,-419.161437,-419.152547,-419.151603,-419.196136,9
50102,O=CC1CC1CCC#C,3.0317,83.92,-0.2485,-0.0201,0.2284,0.156685,35.024,-385.855886,-385.846161,-385.845217,-385.891521,9
50103,O=CC1CC1CCC#N,4.3638,78.82,-0.2577,-0.0296,0.2281,0.146483,32.906,-401.963617,-401.954271,-401.953327,-401.999064,9
50104,O=CC1CC1NCC#N,4.9155,75.2,-0.2497,-0.0281,0.2216,0.135005,32.214,-417.999431,-417.990258,-417.989314,-418.034736,9
50105,O=CC1CC1OCC#C,3.0679,74.6,-0.239,-0.0118,0.2272,0.132554,33.323,-421.768345,-421.759063,-421.758119,-421.803239,9
50106,O=CC1CC1OCC#N,5.8226,70.24,-0.2476,-0.0217,0.2259,0.122099,31.372,-437.871619,-437.862627,-437.861683,-437.906629,9
50107,O=CC1CN1CCC#C,2.5151,81.35,-0.2461,-0.0341,0.212,0.144673,34.137,-401.886999,-401.877427,-401.876483,-401.92247,9
50108,O=CC1CN1CCC#N,3.6437,76.25,-0.2584,-0.044,0.2143,0.13442,32.054,-417.994383,-417.985179,-417.984234,-418.029687,9
50109,O=CC1NC1CCC#C,3.0455,80.25,-0.252,-0.0307,0.2213,0.145242,34.217,-401.896039,-401.88643,-401.885485,-401.931712,9
50110,O=CC1NC1CCC#N,4.8795,75.14,-0.2619,-0.0405,0.2214,0.135036,32.093,-418.003814,-417.994583,-417.993639,-418.039327,9
50111,O=CC1OC1CCC#C,2.2209,76.48,-0.2638,-0.045,0.2188,0.132328,33.476,-421.776387,-421.766861,-421.765917,-421.81209,9
50112,O=CC1OC1CCC#N,3.2315,71.39,-0.2737,-0.0551,0.2186,0.122085,31.372,-437.883553,-437.874393,-437.873449,-437.919141,9
50113,O=CN1CC1CCC#C,3.3118,79.98,-0.2545,-0.0016,0.2529,0.145501,33.748,-401.907171,-401.897714,-401.89677,-401.942415,9
50114,O=CN1CC1CCC#N,4.0117,74.95,-0.2654,-0.0127,0.2527,0.135246,31.663,-418.01422,-418.005129,-418.004184,-418.049311,9
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50116,O=CC1CC2(CC12)C#N,2.1711,75.86,-0.2591,-0.0456,0.2135,0.123999,29.737,-400.7412,-400.733042,-400.732098,-400.774654,9
50117,O=CC1CC2(CN12)C#C,1.1562,77.49,-0.2465,-0.0403,0.2062,0.122203,31.018,-400.671184,-400.662798,-400.661854,-400.704644,9
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50119,O=CC1CC2(NC12)C#C,3.4473,79.11,-0.2283,-0.0278,0.2005,0.122666,31.161,-400.67485,-400.666475,-400.665531,-400.708207,9
50120,O=CC1CC2(NC12)C#N,1.0645,73.03,-0.2504,-0.0435,0.207,0.112402,29.023,-416.778584,-416.770568,-416.769624,-416.811819,9
50121,O=CC1CC2(OC12)C#C,2.996,75.07,-0.2446,-0.0346,0.21,0.109725,30.409,-420.555854,-420.547585,-420.54664,-420.589142,9
50122,O=CC1CC2(OC12)C#N,1.4522,69.05,-0.2641,-0.051,0.2131,0.099378,28.361,-436.657691,-436.64976,-436.648816,-436.69086,9
50123,O=CC1NC2(CC12)C#C,2.7297,78.77,-0.229,-0.0356,0.1934,0.122397,31.433,-400.668339,-400.659914,-400.65897,-400.701809,9
50124,O=CC1NC2(CC12)C#N,1.4096,72.5,-0.2553,-0.0515,0.2038,0.112156,29.279,-416.772365,-416.7643,-416.763355,-416.80574,9
50125,O=CC1OC2(CC12)C#C,3.5782,74.81,-0.2425,-0.0377,0.2048,0.109613,30.282,-420.547051,-420.538875,-420.537931,-420.580071,9
50126,O=CC1OC2(CC12)C#N,4.5233,68.56,-0.2706,-0.0551,0.2154,0.099349,28.181,-436.649839,-436.642019,-436.641075,-436.682704,9
50127,O=CN1CC2(CC12)C#C,3.5957,79.99,-0.2394,0.0105,0.2499,0.123114,30.787,-400.698691,-400.690449,-400.689505,-400.731836,9
50128,O=CN1CC2(CC12)C#N,2.8865,73.96,-0.2599,-0.0088,0.2511,0.112969,28.576,-416.803449,-416.795596,-416.794652,-416.836381,9
50129,O=CC1CC2(CC12)C=O,2.7341,75.98,-0.249,-0.0406,0.2085,0.134356,30.606,-421.816268,-421.807822,-421.806878,-421.850152,9
50130,O=CC1CC2(CN12)C=O,1.791,71.28,-0.2562,-0.0515,0.2047,0.122409,29.758,-437.851458,-437.843128,-437.842183,-437.88527,9
50131,O=CC1CC2(NC12)C=O,2.7583,73.64,-0.2434,-0.0465,0.1969,0.122828,29.819,-437.854622,-437.84635,-437.845405,-437.888245,9
50132,O=CC1CC2(OC12)C=O,1.4093,69.03,-0.2559,-0.0573,0.1986,0.109867,29.218,-457.735674,-457.727439,-457.726495,-457.769315,9
50133,O=CC1NC2(CC12)C=O,2.5395,72.82,-0.2444,-0.0488,0.1956,0.122806,29.983,-437.851152,-437.84287,-437.841926,-437.88482,9
50134,O=CC1OC2(CC12)C=O,4.8047,68.84,-0.2559,-0.0509,0.205,0.109799,29.001,-457.725693,-457.717595,-457.71665,-457.758989,9
50135,O=CN1CC2(CC12)C=O,4.3598,74.07,-0.2502,-0.0403,0.2098,0.123353,29.453,-437.878741,-437.870569,-437.869624,-437.912228,9
50136,N=C1N(CC11CC1)C=O,4.658,77.89,-0.2545,-0.025,0.2296,0.13621,30.504,-418.013844,-418.00551,-418.004566,-418.047182,9
50137,N=C1N(CC11CN1)C=O,3.2802,74.34,-0.2596,-0.0342,0.2254,0.125099,29.522,-434.05478,-434.046635,-434.045691,-434.087933,9
50138,N=C1N(CC11CO1)C=O,4.4101,70.34,-0.2633,-0.0408,0.2225,0.112074,28.865,-453.931029,-453.922985,-453.922041,-453.964115,9
50139,N=CN1CC2(CC2)C1=O,5.2395,79.72,-0.2477,-0.0195,0.2281,0.136188,30.629,-418.012521,-418.004079,-418.003135,-418.046049,9
50140,N=CN1CC2(CN2)C1=O,6.361,75.93,-0.246,-0.0273,0.2187,0.124756,29.777,-434.047311,-434.039029,-434.038084,-434.080708,9
50141,N=CN1CC2(CO2)C1=N,4.6598,75.56,-0.2399,-0.0244,0.2155,0.124513,29.826,-434.032804,-434.0246,-434.023656,-434.06598,9
50142,N=CN1CC2(CO2)C1=O,5.2834,71.93,-0.2538,-0.0369,0.2168,0.11207,28.997,-453.928905,-453.920751,-453.919807,-453.962202,9
50143,O=CC1OC2(CC2)C1=O,2.0686,69.59,-0.2545,-0.0537,0.2008,0.109541,29.589,-457.744629,-457.73639,-457.735446,-457.778188,9
50144,C1CC12CN(C2=O)C=O,5.9723,74.2,-0.2545,-0.0362,0.2182,0.123798,29.675,-437.911469,-437.903201,-437.902257,-437.944859,9
50145,O=CN1CC2(CN2)C1=O,6.7196,70.48,-0.2551,-0.0443,0.2107,0.112346,28.837,-453.945871,-453.937762,-453.936817,-453.979125,9
50146,O=CN1CC2(CO2)C1=O,5.5104,66.51,-0.2632,-0.0542,0.209,0.099642,28.067,-473.826898,-473.818913,-473.817968,-473.860049,9
50147,O=CC1CC2(CC2)C=C1,3.0461,83.68,-0.2281,-0.0261,0.2019,0.159082,31.602,-385.89838,-385.890008,-385.889064,-385.932479,9
50148,O=CC1CC2(CN2)C=C1,2.1463,80.11,-0.2389,-0.0312,0.2077,0.147942,30.624,-401.939228,-401.931073,-401.930129,-401.972829,9
50149,O=CC1CC2(CO2)C=C1,2.8128,76.25,-0.2449,-0.0364,0.2085,0.135111,29.916,-421.823391,-421.815271,-421.814327,-421.857573,9
50150,O=CC1OC2(CC2)C=C1,3.0992,77.08,-0.2221,-0.034,0.1881,0.134239,30.478,-421.819168,-421.811023,-421.810079,-421.852582,9
50151,C1CC12CN(C=C2)C=O,3.9802,83.81,-0.2036,-0.0029,0.2007,0.148334,30.618,-401.970018,-401.96186,-401.960915,-402.004017,9
50152,C1CC12CN(C=N2)C=O,3.6069,78.84,-0.2322,-0.0229,0.2092,0.137064,29.384,-418.032014,-418.024111,-418.023166,-418.065055,9
50153,O=CN1CC2(CN2)C=C1,3.5824,79.73,-0.2128,-0.0095,0.2032,0.137093,29.686,-418.010132,-418.002168,-418.001224,-418.043469,9
50154,O=CN1CC2(CO2)C=C1,3.2081,76.14,-0.2229,-0.0181,0.2047,0.124434,28.93,-437.895503,-437.887708,-437.886763,-437.928332,9
50155,C1CC2(C1)CC(C2)C=O,3.0585,84.39,-0.2433,-0.0209,0.2224,0.182068,33.078,-387.080803,-387.072041,-387.071097,-387.11499,9
50156,O=CC1CC2(CCC2)O1,3.0759,76.43,-0.2448,-0.0327,0.2121,0.157964,31.633,-423.008957,-423.000378,-422.999434,-423.043319,9
50157,O=CC1CC2(CCO2)C1,3.0604,77.73,-0.2486,-0.023,0.2256,0.1583,31.424,-423.009114,-423.000558,-422.999613,-423.043361,9
50158,C1C(CC12COC2)C=O,1.2191,76.81,-0.2515,-0.0288,0.2226,0.15825,31.267,-422.998305,-422.989665,-422.98872,-423.032948,9
50159,O=CC1CC2(COC2)N1,2.7666,72.11,-0.2393,-0.0354,0.2039,0.147162,30.343,-439.044903,-439.036592,-439.035648,-439.078707,9
50160,O=CC1CC2(COC2)O1,3.7266,68.81,-0.2524,-0.035,0.2174,0.134136,29.641,-458.922549,-458.914201,-458.913256,-458.957147,9
50161,C1CC2(C1)CN(C2)C=O,4.4294,82.11,-0.2381,0.0279,0.266,0.171357,31.83,-403.147824,-403.139048,-403.138104,-403.183466,9
50162,C1COC12CN(C2)C=O,4.5849,74.96,-0.2425,0.0215,0.264,0.147401,30.289,-439.073256,-439.064704,-439.063759,-439.108214,9
50163,C1C2(CN1C=O)COC2,2.7536,74.6,-0.2478,0.0187,0.2666,0.147401,30.07,-439.064753,-439.056093,-439.055148,-439.101211,9
50164,O=CC1CC23CC(C2)C13,2.6874,81.49,-0.237,-0.0226,0.2144,0.159311,29.687,-385.77615,-385.768663,-385.767718,-385.808401,9
50165,O=CC1CC23CC(C2)N13,2.404,78.36,-0.2161,-0.0276,0.1885,0.147033,29.298,-401.814019,-401.806656,-401.805711,-401.845874,9
50166,O=CC1CC23CC(O2)C13,3.8499,74.45,-0.2368,-0.0092,0.2276,0.134682,28.605,-421.703002,-421.695751,-421.694807,-421.734842,9
50167,O=CC1CC23CN(C2)C13,3.9267,78.75,-0.2208,-0.0347,0.1861,0.147348,29.234,-401.791311,-401.783881,-401.782937,-401.823674,9
50168,O=CC1NC23CN(C2)C13,3.7372,75.09,-0.2253,-0.0372,0.1882,0.135633,28.808,-417.823842,-417.816527,-417.815583,-417.855897,9
50169,O=CC1OC23CC(C2)C13,3.5818,74.39,-0.2459,-0.0313,0.2146,0.135218,28.323,-421.686325,-421.679185,-421.678241,-421.717922,9
50170,O=CC1OC23CN(C2)C13,2.6339,71.17,-0.2381,-0.0403,0.1978,0.123099,27.93,-437.703393,-437.69624,-437.695296,-437.735038,9
50171,O=CN1CC23CC(C2)C13,4.0589,80.39,-0.2428,0.0219,0.2646,0.148711,28.513,-401.843489,-401.8363,-401.835356,-401.875338,9
50172,O=CN1CC23CC(O2)C13,4.8899,72.19,-0.2458,0.0134,0.2592,0.123818,27.493,-437.760356,-437.753284,-437.75234,-437.792291,9
50173,O=CC1CC2=CCCC12,2.6716,82.56,-0.2279,-0.0234,0.2045,0.160035,30.438,-385.882075,-385.874144,-385.8732,-385.914997,9
50174,O=CC1CC2=CCOC12,1.9752,74.78,-0.2323,-0.0237,0.2087,0.135832,28.762,-421.800778,-421.793067,-421.792122,-421.833467,9
50175,O=CC1NC2=NCCC12,1.0036,74.41,-0.2359,-0.0461,0.1898,0.13731,28.889,-417.988854,-417.981217,-417.980272,-418.021493,9
50176,O=CC1OC2=NCCC12,4.9868,69.88,-0.2519,-0.0456,0.2063,0.124739,27.699,-437.861608,-437.85418,-437.853236,-437.894008,9
50177,O=CN1CC2=CCCC12,4.0157,81.33,-0.241,-0.0042,0.2368,0.149084,29.287,-401.946323,-401.938598,-401.937654,-401.978905,9
50178,O=CC1CC2C(C#C)C12,3.0949,78.65,-0.2354,-0.0226,0.2128,0.134512,31.442,-384.629134,-384.620718,-384.619774,-384.662749,9
50179,O=CC1CC2C(C#C)N12,1.988,74.29,-0.2403,-0.0263,0.214,0.122374,30.573,-400.666391,-400.658206,-400.657262,-400.699234,9
50180,O=CC1CC2C(C#N)C12,5.5622,72.38,-0.2538,-0.0286,0.2253,0.124014,29.21,-400.737029,-400.729037,-400.728093,-400.770039,9
50181,O=CC1CC2C(C#N)N12,4.606,69.06,-0.2589,-0.0416,0.2173,0.111926,28.596,-416.769522,-416.761617,-416.760673,-416.802407,9
50182,O=CC1CN2C(C#C)C12,1.6579,74.31,-0.2364,-0.0257,0.2107,0.122499,30.449,-400.665236,-400.656987,-400.656043,-400.698443,9
50183,O=CC1CN2C(C#N)C12,4.12,69.01,-0.2568,-0.038,0.2188,0.112222,28.391,-416.769799,-416.76192,-416.760976,-416.802756,9
50184,O=CC1NC2C(C#N)C12,5.9379,69.54,-0.2519,-0.0398,0.2121,0.112344,28.894,-416.768088,-416.760106,-416.759162,-416.801679,9
50185,O=CC1OC2C(C#C)C12,3.9396,71.01,-0.2419,-0.0265,0.2154,0.10965,29.926,-420.539711,-420.53156,-420.530616,-420.572795,9
50186,O=CC1OC2C(C#N)C12,5.2161,65.52,-0.2614,-0.046,0.2155,0.099474,27.917,-436.648321,-436.640482,-436.639537,-436.681663,9
50187,O=CN1CC2C(C#C)C12,3.9529,75.9,-0.2358,0.0185,0.2543,0.123463,30.194,-400.694987,-400.686913,-400.685969,-400.727955,9
50188,O=CN1CC2C(C#N)C12,6.3677,71.14,-0.2529,0.0025,0.2554,0.113078,28.192,-416.799803,-416.792032,-416.791088,-416.832751,9
50189,N=C1NC2C(OC12)C=O,5.0573,69.25,-0.2437,-0.0405,0.2032,0.112044,28.231,-453.902585,-453.894873,-453.893928,-453.93544,9
50190,N=C1OC2C(CC12)C=O,1.8015,71.22,-0.2627,-0.0398,0.2229,0.124192,28.356,-437.87386,-437.866183,-437.865239,-437.906756,9
50191,N=C1OC2C(NC12)C=O,2.7942,67.86,-0.2508,-0.05,0.2008,0.112702,27.694,-453.908839,-453.901344,-453.9004,-453.941331,9
50192,N=C1OC2C(OC12)C=O,3.2932,64.59,-0.2639,-0.0484,0.2155,0.09979,26.873,-473.783407,-473.775941,-473.774997,-473.816153,9
50193,O=CC1CC2C1CC2=O,3.5661,72.56,-0.243,-0.0353,0.2077,0.13471,29.719,-421.823872,-421.815836,-421.814891,-421.85739,9
50194,O=CC1CC2C1NC2=O,4.3926,68.92,-0.2469,-0.0389,0.208,0.124645,28.491,-437.897354,-437.889711,-437.888767,-437.929989,9
50195,O=CC1CC2C1OC2=O,5.3172,65.01,-0.2644,-0.0354,0.2289,0.112161,27.336,-457.77715,-457.769647,-457.768703,-457.809969,9
50196,O=CC1CC2N1CC2=O,2.5637,68.99,-0.2441,-0.0508,0.1932,0.122909,28.836,-437.854162,-437.846287,-437.845342,-437.887501,9
50197,O=CC1CN2C1CC2=O,3.7742,69.15,-0.2467,-0.0444,0.2023,0.123963,28.346,-437.8768,-437.869094,-437.86815,-437.909719,9
50198,O=CC1NC2C1CC2=O,2.5252,69.47,-0.2371,-0.0489,0.1882,0.123177,29.375,-437.858985,-437.850998,-437.850054,-437.892459,9
50199,O=CC1NC2C1NC2=O,4.5901,65.19,-0.2371,-0.0397,0.1974,0.112675,28.276,-453.9299,-453.922208,-453.921263,-453.96278,9
50200,O=CC1NC2C1OC2=O,4.6151,61.84,-0.2568,-0.0473,0.2094,0.100414,27.1,-473.80832,-473.800821,-473.799877,-473.841258,9
50201,O=CC1OC2C1CC2=O,5.1814,65.94,-0.2466,-0.0527,0.1938,0.110658,28.071,-457.737103,-457.729342,-457.728398,-457.770313,9
50202,O=CC1OC2C1NC2=O,5.7696,62.72,-0.2527,-0.047,0.2057,0.100067,27.171,-473.806896,-473.799365,-473.798421,-473.839701,9
50203,O=CC1OC2C1OC2=O,3.5537,58.25,-0.2713,-0.0589,0.2125,0.087824,25.998,-493.686671,-493.679347,-493.678403,-493.719425,9
50204,O=CN1CC2C1CC2=O,3.6683,71.69,-0.2527,-0.0415,0.2112,0.123914,28.623,-437.892807,-437.884905,-437.883961,-437.926602,9
50205,O=CC1CC2C3C1CN23,1.1592,74.5,-0.2311,-0.0263,0.2048,0.149302,28.131,-401.915761,-401.908519,-401.907575,-401.94801,9
50206,O=CC1CC2C3CC1C23,3.0765,78.58,-0.2429,-0.019,0.2238,0.161137,28.974,-385.879377,-385.872083,-385.871138,-385.91153,9
50207,O=CC1CC2C3CC1N23,2.172,73.76,-0.2368,-0.0273,0.2095,0.149461,28.037,-401.924235,-401.917032,-401.916087,-401.956173,9
50208,O=CC1CC2C3CN1C23,2.4922,74.22,-0.2342,-0.0273,0.2069,0.149256,28.023,-401.911357,-401.904263,-401.903319,-401.943161,9
50209,O=CC1CC2C3OC1C23,3.7027,71.13,-0.2382,-0.0208,0.2174,0.136912,27.496,-421.796619,-421.789571,-421.788627,-421.828573,9
50210,O=CC1CN2C3CC1C23,1.3657,74.64,-0.2396,-0.0243,0.2153,0.149283,27.982,-401.917158,-401.910039,-401.909094,-401.948935,9
50211,O=CC1NC2C3OC1C23,4.2656,67.71,-0.227,-0.0212,0.2058,0.125233,27.009,-437.830496,-437.823553,-437.822609,-437.862455,9
50212,O=CC1OC2C3CC1C23,3.7456,71.18,-0.2397,-0.0248,0.2149,0.136722,27.354,-421.794878,-421.787902,-421.786957,-421.82655,9
50213,O=CC1OC2C3OC1C23,3.7834,63.83,-0.2358,-0.0305,0.2054,0.112243,26.103,-457.709384,-457.702553,-457.701609,-457.741247,9
50214,O=CN1CC2C3C1CN23,2.6964,72.75,-0.2435,0.027,0.2705,0.138606,26.963,-417.984011,-417.977111,-417.976167,-418.015835,9
50215,O=CN1CC2C3CC1C23,4.2764,76.66,-0.2346,0.0358,0.2704,0.150402,27.792,-401.949806,-401.942774,-401.94183,-401.981747,9
50216,O=CC1CC2C3CC2C13,3.0054,80.14,-0.2443,-0.0183,0.2261,0.161023,28.463,-385.864754,-385.857565,-385.856621,-385.896858,9
50217,O=CC1CC2C3CC2N13,2.4777,75.77,-0.2457,-0.0257,0.22,0.148973,27.749,-401.896797,-401.889748,-401.888804,-401.928755,9
50218,O=CC1CC2C3CN2C13,3.513,76.57,-0.2355,-0.0214,0.2142,0.149363,27.735,-401.893397,-401.886308,-401.885364,-401.92541,9
50219,O=CC1CC2C3OC2C13,2.01,72.18,-0.2396,-0.0278,0.2118,0.136384,27.437,-421.772564,-421.76549,-421.764546,-421.804679,9
50220,O=CC1NC2C3OC2C13,2.3439,68.45,-0.2337,-0.0296,0.2041,0.124852,26.937,-437.811575,-437.804618,-437.803674,-437.843641,9
50221,O=CC1OC2C3CC2C13,3.3422,72.26,-0.2422,-0.0257,0.2165,0.136733,26.936,-421.78315,-421.776262,-421.775317,-421.814862,9
50222,O=CC1OC2C3NC2C13,1.7386,68.87,-0.2448,-0.0358,0.209,0.125084,26.506,-437.815375,-437.80849,-437.807546,-437.847337,9
50223,O=CC1OC2C3OC2C13,1.3318,64.61,-0.2504,-0.0402,0.2102,0.11189,26.111,-457.690489,-457.683637,-457.682692,-457.722484,9
50224,O=CN1CC2C3CC2C13,4.2189,78.43,-0.2319,0.0363,0.2682,0.150331,27.403,-401.933255,-401.926315,-401.925371,-401.965252,9
50225,O=CN1CC2C3OC2C13,2.0839,70.34,-0.2444,0.025,0.2694,0.125561,26.408,-437.839874,-437.833054,-437.83211,-437.871838,9
50226,O=CC1CC2C1C1CN21,1.3485,75.99,-0.2309,-0.0273,0.2036,0.148046,29.078,-401.878401,-401.870929,-401.869985,-401.910764,9
50227,O=CC1CC2C3CC3C12,2.7532,78.14,-0.2377,-0.0183,0.2195,0.159843,29.813,-385.841938,-385.834424,-385.83348,-385.874023,9
50228,O=CC1CC2C3CC3N12,1.7851,74.43,-0.2231,-0.0275,0.1956,0.14785,29.027,-401.876806,-401.8694,-401.868456,-401.908797,9
50229,O=CC1CC2C3CN3C12,2.4532,74.63,-0.2299,-0.0269,0.203,0.148178,28.991,-401.877795,-401.870397,-401.869453,-401.909792,9
50230,O=CC1CC2C3NC3C12,3.2407,75.25,-0.2304,-0.0002,0.2302,0.148261,28.963,-401.884201,-401.876867,-401.875923,-401.916069,9
50231,O=CC1CC2C3OC3C12,3.498,71.0,-0.2411,-0.012,0.2291,0.135321,28.271,-421.767739,-421.760397,-421.759453,-421.799841,9
50232,O=CC1CN2C3CC3C12,1.8558,74.92,-0.2228,-0.0276,0.1952,0.148369,28.759,-401.8778,-401.870463,-401.869519,-401.909755,9
50233,O=CC1NC2C3CN3C12,3.4434,71.66,-0.2344,-0.0257,0.2087,0.136412,28.507,-417.91593,-417.90863,-417.907686,-417.947823,9
50234,O=CC1OC2C3CC3C12,3.7698,71.46,-0.2451,-0.0277,0.2174,0.135868,28.112,-421.762891,-421.7557,-421.754756,-421.794618,9
50235,O=CC1OC2C3CN3C12,2.7734,68.05,-0.2403,-0.037,0.2033,0.124086,27.316,-437.796938,-437.789856,-437.788911,-437.828593,9
50236,O=CC1OC2C3NC3C12,5.3872,68.34,-0.2287,-0.0062,0.2225,0.123922,27.467,-437.797624,-437.790489,-437.789544,-437.8294,9
50237,O=CC1OC2C3OC3C12,3.7677,63.96,-0.2413,-0.0171,0.2243,0.111501,26.582,-457.686332,-457.679387,-457.678443,-457.717979,9
50238,O=CN1CC2C1C1CN21,2.8616,73.36,-0.2407,0.0174,0.2581,0.137359,27.805,-417.948004,-417.940746,-417.939802,-417.980646,9
50239,O=CN1CC2C3CC3C12,4.4112,76.94,-0.2399,0.0267,0.2666,0.149123,28.628,-401.913321,-401.905942,-401.904998,-401.946007,9
50240,O=CN1CC2C3NC3C12,5.6443,73.45,-0.2341,0.0299,0.264,0.137613,27.801,-417.950788,-417.943612,-417.942668,-417.982921,9
50241,O=CN1CC2C3OC3C12,5.267,69.63,-0.2417,0.0225,0.2642,0.124787,27.047,-437.833955,-437.826852,-437.825908,-437.866135,9
50242,O=CC1CC2C=CCC12,2.9539,80.07,-0.242,-0.0217,0.2204,0.160435,29.893,-385.898821,-385.891031,-385.890086,-385.93186,9
50243,O=CC1CC2C=CCN12,2.9745,77.04,-0.2202,-0.0313,0.1888,0.148681,29.047,-401.932881,-401.925308,-401.924364,-401.96541,9
50244,O=CC1CC2N=COC12,3.2482,67.86,-0.2507,-0.0282,0.2225,0.125287,27.056,-437.892803,-437.885485,-437.884541,-437.925496,9
50245,O=CC1OC2C=CCC12,3.6495,72.34,-0.2419,-0.0272,0.2147,0.136334,28.172,-421.819223,-421.811705,-421.810761,-421.851981,9
50246,O=CN1CC2C=CCC12,4.2264,78.92,-0.2399,0.0086,0.2486,0.149655,28.739,-401.971569,-401.963949,-401.963005,-402.004415,9
50247,N=C1OC2CC(C=O)C12,3.7337,69.71,-0.2568,-0.0287,0.2281,0.124085,28.423,-437.873095,-437.865419,-437.864475,-437.905974,9
50248,N=C1OC2CN(C=O)C12,3.8435,68.62,-0.2565,-0.0072,0.2493,0.113357,27.301,-453.935943,-453.928482,-453.927537,-453.968713,9
50249,O=CC1CC2CC(=O)C12,3.9261,72.29,-0.245,-0.0328,0.2122,0.134678,29.69,-421.824875,-421.816797,-421.815853,-421.858726,9
50250,O=CC1CC2CC(=O)N12,3.8411,68.92,-0.2472,-0.0381,0.2091,0.123711,28.537,-437.877597,-437.869847,-437.868903,-437.910543,9
50251,O=CC1CC2NC(=O)C12,4.3796,68.87,-0.2485,-0.0267,0.2218,0.124366,28.718,-437.896687,-437.888918,-437.887974,-437.929653,9
50252,O=CC1CC2OC(=O)C12,5.2249,64.79,-0.2636,-0.0368,0.2268,0.112065,27.396,-457.776327,-457.768796,-457.767851,-457.809193,9
50253,O=CC1CN2CC(=O)C12,2.5866,68.98,-0.2435,-0.0435,0.2,0.123089,28.68,-437.855763,-437.847844,-437.8469,-437.889403,9
50254,O=CC1NC2CC(=O)C12,4.8804,69.8,-0.2465,-0.0418,0.2047,0.123179,29.302,-437.862563,-437.854627,-437.853683,-437.895887,9
50255,O=CC1OC2CC(=O)C12,3.6371,65.46,-0.2547,-0.0461,0.2086,0.110398,28.181,-457.742459,-457.734651,-457.733707,-457.775821,9
50256,O=CN1CC2CC(=O)C12,4.473,71.83,-0.2399,-0.0445,0.1954,0.124043,28.576,-437.890353,-437.88249,-437.881546,-437.923793,9
50257,O=CN1CC2NC(=O)C12,4.7864,68.0,-0.2446,-0.0033,0.2413,0.113698,27.579,-453.960298,-453.952764,-453.95182,-453.99308,9
50258,O=CN1CC2OC(=O)C12,4.3643,63.82,-0.2611,-0.0238,0.2373,0.101327,26.293,-473.838258,-473.830944,-473.83,-473.870977,9
50259,O=CC1CC2CC(C1)O2,1.515,73.97,-0.2435,-0.0254,0.2181,0.160984,29.369,-423.028948,-423.021447,-423.020503,-423.061182,9
50260,O=CC1CC2CC(C2)C1,2.9116,82.44,-0.2455,-0.0177,0.2278,0.185164,30.899,-387.101771,-387.093971,-387.093027,-387.134497,9
50261,O=CC1CC2CC(C2)O1,2.1556,74.44,-0.2394,-0.0273,0.2121,0.160513,29.624,-423.020916,-423.013407,-423.012463,-423.053061,9
50262,O=CC1CN2CC(C2)O1,2.3413,71.6,-0.222,-0.0321,0.1899,0.14868,28.835,-439.046104,-439.03869,-439.037746,-439.078283,9
50263,O=CC1OC2CC(C2)O1,4.0093,68.37,-0.2503,-0.035,0.2153,0.136011,28.531,-458.938616,-458.93116,-458.930216,-458.971179,9
50264,O=CN1CC2CC(C1)O2,3.2938,72.58,-0.2401,0.0249,0.265,0.150296,28.33,-439.097592,-439.090305,-439.08936,-439.129698,9
50265,O=CN1CC2CC(C2)C1,4.0736,79.9,-0.2367,0.0299,0.2665,0.174321,29.788,-403.173861,-403.166274,-403.16533,-403.206415,9
50266,O=CC1CC2CC12C#C,2.1565,80.87,-0.234,-0.027,0.2069,0.134082,31.88,-384.638148,-384.629658,-384.628713,-384.671529,9
50267,O=CC1CC2CC12C#N,2.6742,74.75,-0.2595,-0.0425,0.217,0.124009,29.622,-400.744404,-400.736303,-400.735359,-400.777654,9
50268,O=CC1CC2NC12C#C,3.8457,77.86,-0.2284,-0.0256,0.2027,0.122676,31.176,-400.674587,-400.666215,-400.665271,-400.708044,9
50269,O=CC1CC2NC12C#N,4.4581,72.08,-0.2503,-0.0409,0.2094,0.112404,29.036,-416.778043,-416.770031,-416.769086,-416.811369,9
50270,O=CC1CC2OC12C#C,3.1262,73.77,-0.2442,-0.0328,0.2114,0.109732,30.421,-420.555604,-420.547342,-420.546398,-420.588968,9
50271,O=CC1CC2OC12C#N,4.4852,68.07,-0.2637,-0.0493,0.2145,0.09937,28.379,-436.657135,-436.649208,-436.648264,-436.690383,9
50272,O=CC1CN2CC12C#C,1.7455,77.09,-0.2399,-0.0349,0.2049,0.122427,30.885,-400.672144,-400.663801,-400.662857,-400.705502,9
50273,O=CC1CN2CC12C#N,2.2943,71.03,-0.2638,-0.0512,0.2126,0.112211,28.75,-416.775762,-416.767789,-416.766845,-416.808962,9
50274,O=CC1NC2CC12C#C,3.1811,77.48,-0.2279,-0.0345,0.1933,0.122374,31.528,-400.667833,-400.659381,-400.658436,-400.701386,9
50275,O=CC1NC2CC12C#N,4.8494,71.63,-0.2548,-0.0497,0.2051,0.112239,29.298,-416.773123,-416.765043,-416.764099,-416.806668,9
50276,O=CC1OC2CC12C#C,3.0209,73.77,-0.2436,-0.038,0.2055,0.109629,30.388,-420.548267,-420.540053,-420.539109,-420.581341,9
50277,O=CC1OC2CC12C#N,1.2131,67.89,-0.2702,-0.0547,0.2156,0.099483,28.184,-436.65267,-436.644836,-436.643892,-436.685581,9
50278,O=CN1CC2CC12C#C,3.9276,78.89,-0.2354,0.007,0.2424,0.12313,30.761,-400.697883,-400.689656,-400.688712,-400.730993,9
50279,O=CN1CC2CC12C#N,4.1391,73.03,-0.2585,-0.0154,0.2431,0.112892,28.621,-416.801425,-416.793584,-416.79264,-416.83428,9
50280,O=CC1CC2CC12C=O,2.0945,74.76,-0.2522,-0.0382,0.214,0.134227,30.552,-421.817861,-421.809429,-421.808485,-421.85147,9
50281,O=CC1CC2NC12C=O,2.9587,72.02,-0.2417,-0.0494,0.1923,0.123028,29.768,-437.855691,-437.847432,-437.846487,-437.889244,9
50282,O=CC1CC2OC12C=O,3.433,67.91,-0.2566,-0.0571,0.1995,0.109672,29.271,-457.73068,-457.722372,-457.721428,-457.764531,9
50283,O=CC1CN2CC12C=O,2.335,70.9,-0.2518,-0.0527,0.1991,0.122413,29.698,-437.848826,-437.840479,-437.839535,-437.882537,9
50284,O=CC1NC2CC12C=O,3.2435,72.0,-0.2429,-0.0415,0.2014,0.122626,30.171,-437.848978,-437.840609,-437.839665,-437.882783,9
50285,O=CC1OC2CC12C=O,2.0167,67.48,-0.2642,-0.0535,0.2107,0.109687,29.297,-457.727483,-457.719203,-457.718259,-457.761297,9
50286,O=CN1CC2CC12C=O,2.1147,72.82,-0.2515,-0.0481,0.2034,0.123263,29.521,-437.878796,-437.870645,-437.869701,-437.912002,9
50287,O=CC1CC2CC1C2=O,3.4542,72.81,-0.2478,-0.0348,0.213,0.136505,28.774,-421.83728,-421.829689,-421.828745,-421.869884,9
50288,O=CC1CC2NC1C2=O,3.2701,69.6,-0.2546,-0.0379,0.2167,0.124913,28.117,-437.872097,-437.864624,-437.863679,-437.904599,9
50289,O=CC1CC2OC1C2=O,2.3077,65.66,-0.2628,-0.0415,0.2214,0.112006,27.534,-457.751211,-457.743763,-457.742819,-457.783829,9
50290,O=CC1NC2CC1C2=O,4.1677,69.27,-0.2365,-0.0369,0.1996,0.12469,28.379,-437.869973,-437.862443,-437.861499,-437.902623,9
50291,O=CC1OC2CC1C2=O,3.3262,65.83,-0.2427,-0.0472,0.1955,0.111646,27.65,-457.747237,-457.739787,-457.738843,-457.779848,9
50292,O=CN1CC2CC1C2=O,3.7088,71.51,-0.2334,-0.0294,0.204,0.125384,27.805,-437.898154,-437.890724,-437.88978,-437.931234,9
50293,O=CC1CC2CC1C=C2,2.9668,79.65,-0.2377,-0.0172,0.2205,0.161714,29.086,-385.909164,-385.901919,-385.900975,-385.941088,9
50294,O=CC1CC2OC1C=C2,2.0749,70.98,-0.2483,-0.026,0.2224,0.137332,27.661,-421.828946,-421.821875,-421.820931,-421.860738,9
50295,O=CC1OC2CC1C=C2,3.1514,71.89,-0.2406,-0.029,0.2115,0.13707,27.852,-421.827646,-421.820566,-421.819622,-421.859572,9
50296,O=CC1OC2OC1C=C2,2.2856,64.41,-0.2512,-0.0307,0.2205,0.112806,26.295,-457.747433,-457.740609,-457.739664,-457.778981,9
50297,O=CN1CC2CC1C=C2,4.0853,77.3,-0.2339,-0.0016,0.2323,0.150866,27.963,-401.976201,-401.969207,-401.968262,-402.007938,9
50298,N=C1C2CC2CN1C=O,5.1657,74.69,-0.248,-0.02,0.2281,0.138364,28.824,-418.039961,-418.03242,-418.031476,-418.072141,9
50299,N=C1C2NC2CN1C=O,5.5963,71.3,-0.2463,-0.0231,0.2232,0.126907,28.019,-434.077664,-434.070272,-434.069328,-434.109727,9
50300,N=C1C2OC2CN1C=O,4.9418,67.45,-0.256,-0.0325,0.2235,0.114083,27.248,-453.959278,-453.951984,-453.95104,-453.991286,9
50301,N=C1N2CC2CN1C=O,5.7319,71.02,-0.2547,-0.024,0.2307,0.126453,27.895,-434.076361,-434.068951,-434.068007,-434.108495,9
50302,N=CN1CC2CC2C1=O,5.4466,75.78,-0.2366,-0.0117,0.2249,0.137876,29.177,-418.033646,-418.025834,-418.02489,-418.066405,9
50303,N=CN1CC2CN2C1=O,6.1963,71.99,-0.2491,-0.0136,0.2355,0.126099,28.204,-434.073493,-434.065816,-434.064872,-434.106214,9
50304,N=CN1CC2NC2C1=O,5.7855,72.34,-0.2344,-0.0169,0.2175,0.12639,28.399,-434.06982,-434.062157,-434.061213,-434.102437,9
50305,N=CN1CC2OC2C1=O,5.3929,68.36,-0.2435,-0.0279,0.2156,0.11355,27.648,-453.950702,-453.943136,-453.942191,-453.983265,9
50306,O=CC1CC2CC2C1=O,2.5267,72.61,-0.2483,-0.0418,0.2066,0.136262,29.346,-421.857239,-421.849434,-421.84849,-421.890014,9
50307,O=CC1CC2CN2C1=O,2.676,68.83,-0.2583,-0.0438,0.2145,0.124415,28.391,-437.900284,-437.892592,-437.891647,-437.93331,9
50308,O=C[C-]1[NH2+]C2CC2C1=O,10.5587,75.08,-0.2001,-0.0048,0.1953,0.125566,28.715,-437.851752,-437.844083,-437.843139,-437.88429,9
50309,O=CC1OC2CC2C1=O,2.2448,66.02,-0.2479,-0.0503,0.1976,0.111439,28.105,-457.767234,-457.75963,-457.758686,-457.799783,9
50310,O=CN1CC2CC2C1=O,6.2508,70.62,-0.247,-0.0284,0.2187,0.125491,28.234,-437.933727,-437.926126,-437.925181,-437.966202,9
50311,O=CN1CC2CN2C1=O,6.5496,66.92,-0.2587,-0.031,0.2277,0.113729,27.265,-453.973143,-453.965677,-453.964733,-454.005556,9
50312,O=CN1CC2NC2C1=O,6.7761,67.18,-0.2452,-0.0334,0.2118,0.113987,27.461,-453.969706,-453.962244,-453.9613,-454.002065,9
50313,O=CN1CC2OC2C1=O,5.9091,63.32,-0.2541,-0.0447,0.2095,0.101143,26.706,-473.850084,-473.842715,-473.841771,-473.8824,9
50314,O=CC1CC2CC2C=C1,2.9372,81.93,-0.2428,-0.0217,0.221,0.160233,30.787,-385.897589,-385.889515,-385.88857,-385.93099,9
50315,O=CC1CC2NC2C=C1,3.2589,78.3,-0.2459,-0.0244,0.2215,0.14894,29.916,-401.937713,-401.929787,-401.928843,-401.971101,9
50316,O=CC1CC2OC2C=C1,1.9971,74.3,-0.2547,-0.0348,0.2199,0.136079,29.178,-421.820579,-421.812687,-421.811743,-421.85454,9
50317,O=CC1CN2CC2C=C1,2.5888,78.05,-0.2242,-0.0289,0.1954,0.148221,29.808,-401.93154,-401.923714,-401.922769,-401.964351,9
50318,O=CC1OC2CC2C=C1,2.9808,74.52,-0.2291,-0.0334,0.1957,0.135579,29.574,-421.814129,-421.806278,-421.805334,-421.847232,9
50319,O=CN1CC2CC2C=C1,3.9352,80.85,-0.2109,-0.005,0.2059,0.150212,29.373,-401.976481,-401.968967,-401.968023,-402.008593,9
50320,O=CN1CC2CC2N=C1,4.2287,76.18,-0.2362,-0.0249,0.2113,0.138582,28.331,-418.030499,-418.023094,-418.02215,-418.062613,9
50321,O=CN1CC2NC2C=C1,4.8472,77.7,-0.2142,-0.0101,0.2041,0.138728,28.569,-418.015958,-418.008551,-418.007607,-418.048098,9
50322,O=CN1CC2OC2C=C1,3.6691,73.68,-0.224,-0.0234,0.2006,0.125873,27.851,-437.899611,-437.892273,-437.891328,-437.931765,9
50323,O=CC1CC2CC3C1N23,1.0493,73.85,-0.236,-0.026,0.21,0.149697,27.899,-401.926181,-401.919054,-401.91811,-401.958012,9
50324,O=CC1CC2CC3C2C13,2.6576,77.46,-0.2428,-0.0162,0.2267,0.1612,28.784,-385.881048,-385.873822,-385.872878,-385.912971,9
50325,O=CC1CC2CC3C2N13,2.1963,73.85,-0.2458,-0.0255,0.2203,0.149191,27.964,-401.918932,-401.911842,-401.910898,-401.950702,9
50326,O=CC1CC2CN3C2C13,2.688,73.72,-0.2305,-0.0247,0.2058,0.149437,27.97,-401.916596,-401.90949,-401.908546,-401.948395,9
50327,O=CC1CC2OC3C2C13,3.5449,70.86,-0.2351,-0.0161,0.219,0.13691,27.493,-421.797678,-421.790655,-421.789711,-421.829516,9
50328,O=CC1CN2CC3C1C23,2.8572,74.01,-0.2252,-0.0237,0.2015,0.149574,27.859,-401.911543,-401.904455,-401.903511,-401.94348,9
50329,O=CC1NC2CN3C2C13,3.9837,70.42,-0.2381,-0.0284,0.2097,0.137721,27.484,-417.953549,-417.946482,-417.945538,-417.985813,9
50330,O=CC1OC2CC3C2C13,3.4219,70.92,-0.2387,-0.0224,0.2163,0.13694,27.316,-421.799163,-421.792231,-421.791287,-421.830658,9
50331,O=CC1OC2CN3C2C13,2.7661,67.16,-0.2393,-0.0315,0.2078,0.125142,26.498,-437.832309,-437.82549,-437.824546,-437.86373,9
50332,O=CN1CC2CC3C2C13,4.3059,76.6,-0.2257,0.0328,0.2585,0.150422,27.761,-401.948908,-401.941912,-401.940968,-401.980726,9
50333,O=CN1CC2OC3C2C13,4.531,69.34,-0.2244,0.0276,0.252,0.125945,26.34,-437.861051,-437.854277,-437.853333,-437.89287,9
50334,O=CC1CC2CC=CC12,2.6356,80.38,-0.2391,-0.0174,0.2217,0.160318,29.824,-385.901691,-385.893902,-385.892957,-385.934641,9
50335,O=CC1CC2OC=NC12,2.9662,67.91,-0.2489,-0.023,0.226,0.125342,27.045,-437.893796,-437.886501,-437.885557,-437.926415,9
50336,O=CC1CN2CC=CC12,1.7323,77.09,-0.2202,-0.0245,0.1957,0.14869,28.823,-401.936296,-401.928645,-401.927701,-401.969209,9
50337,O=CC1OC2CC=CC12,3.5507,73.25,-0.2428,-0.0236,0.2192,0.13612,28.241,-421.822056,-421.814521,-421.813577,-421.854746,9
50338,O=CN1CC2CC=CC12,4.5018,79.12,-0.2362,0.0028,0.239,0.14962,28.75,-401.970135,-401.962426,-401.961482,-402.00368,9
50339,O=CC1CC2CC1CO2,2.9996,74.1,-0.2411,-0.0243,0.2168,0.161418,28.985,-423.046096,-423.038724,-423.03778,-423.078131,9
50340,O=CC1CC2CCC1C2,3.0151,81.61,-0.2436,-0.0199,0.2238,0.18579,30.408,-387.12508,-387.11747,-387.116525,-387.15759,9
50341,O=CC1CC2CCC1O2,2.0404,73.45,-0.2498,-0.026,0.2238,0.161654,29.001,-423.050312,-423.042856,-423.041912,-423.08268,9
50342,O=CC1CC2COC1C2,3.7793,74.75,-0.2384,-0.0176,0.2208,0.161434,29.057,-423.047123,-423.039656,-423.038712,-423.079662,9
50343,O=CC1CC2COC1O2,1.7919,66.41,-0.2547,-0.0242,0.2305,0.137628,27.315,-458.977289,-458.970135,-458.969191,-459.009388,9
50344,O=CC1CC2OCC1O2,2.23,66.52,-0.2533,-0.0329,0.2204,0.137512,27.443,-458.974565,-458.967378,-458.966434,-459.006639,9
50345,O=CC1OC2CC1CO2,2.7414,66.91,-0.2526,-0.0358,0.2167,0.137175,27.543,-458.973128,-458.965934,-458.964989,-459.005453,9
50346,O=CC1OC2CCC1C2,3.4598,74.33,-0.2415,-0.0237,0.2179,0.161267,28.985,-423.046106,-423.03875,-423.037806,-423.078122,9
50347,O=CC1OC2CCC1O2,2.2867,66.9,-0.2542,-0.0346,0.2196,0.137406,27.43,-458.974668,-458.967525,-458.966581,-459.00663,9
50348,O=CC1OC2COC1C2,3.6263,67.43,-0.248,-0.0282,0.2198,0.13692,27.715,-458.966102,-458.958901,-458.957957,-458.998196,9
50349,O=CN1CC2CC1CO2,3.7958,72.77,-0.2415,0.0288,0.2703,0.150639,27.926,-439.114695,-439.107518,-439.106574,-439.146941,9
50350,O=CN1CC2CCC1C2,4.3485,79.69,-0.2328,0.036,0.2688,0.174927,29.359,-403.197663,-403.190253,-403.189309,-403.230063,9
50351,O=CC1CC2CCC2=C1,3.4426,84.02,-0.2373,-0.0244,0.2129,0.159779,30.525,-385.883468,-385.875482,-385.874538,-385.916606,9
50352,O=CC1CC2CNC2=N1,2.979,74.43,-0.2339,-0.0238,0.2102,0.137297,28.733,-417.992807,-417.985206,-417.984262,-418.025453,9
50353,O=CC1CC2COC2=N1,3.4585,70.03,-0.2497,-0.0319,0.2179,0.12473,27.786,-437.866449,-437.858998,-437.858054,-437.898991,9
50354,O=CC1CC2OCC2=C1,2.2201,76.26,-0.2497,-0.0366,0.2131,0.135885,28.899,-421.79493,-421.787194,-421.78625,-421.827875,9
50355,O=CC1OC2CCC2=C1,3.175,76.28,-0.2348,-0.0377,0.1971,0.135262,29.15,-421.80162,-421.793786,-421.792842,-421.834924,9
50356,O=CN1CC2CCC2=C1,4.3994,84.28,-0.2046,-0.0055,0.199,0.149367,29.313,-401.952334,-401.94463,-401.943686,-401.984888,9
50357,O=CN1CC2OCC2=C1,2.4204,76.36,-0.2197,-0.0258,0.1939,0.125487,27.648,-437.86316,-437.855706,-437.854762,-437.895558,9
50358,O=CC1CC2CCC2C1,3.1007,81.68,-0.2428,-0.0169,0.226,0.183865,31.712,-387.103406,-387.095046,-387.094101,-387.138331,9
50359,O=CC1CC2CCC2O1,3.0589,74.27,-0.24,-0.0245,0.2155,0.160046,29.899,-423.02885,-423.02105,-423.020106,-423.061429,9
50360,O=CC1CC2COC2C1,3.5308,74.37,-0.2418,-0.0196,0.2222,0.160444,29.796,-423.030122,-423.022237,-423.021293,-423.063276,9
50361,O=CC1CC2OCC2O1,3.1256,67.56,-0.246,-0.0251,0.2208,0.136323,28.095,-458.952604,-458.945176,-458.944232,-458.984726,9
50362,O=CC1OC2CCC2O1,3.8012,68.44,-0.243,-0.0348,0.2082,0.135407,28.863,-458.952608,-458.944716,-458.943771,-458.986174,9
50363,O=CN1CC2CCC2C1,4.107,79.54,-0.2379,0.0309,0.2687,0.173606,30.246,-403.177231,-403.16924,-403.168296,-403.210858,9
50364,O=CN1CC2COC2C1,4.8415,72.76,-0.2442,0.0257,0.27,0.14982,28.483,-439.099407,-439.091786,-439.090842,-439.132297,9
50365,O=CC1CC2CCC=C12,2.2893,82.97,-0.2338,-0.0226,0.2113,0.15977,30.419,-385.884237,-385.87624,-385.875296,-385.917299,9
50366,O=CC1CC2OCC=C12,1.6246,76.4,-0.242,-0.0352,0.2068,0.135732,28.927,-421.800074,-421.792294,-421.79135,-421.833055,9
50367,O=CC1NC2CCC=C12,2.9935,79.72,-0.233,-0.0302,0.2027,0.148463,29.799,-401.920509,-401.912646,-401.911702,-401.953514,9
50368,O=CC1OC2CCC=C12,3.0438,75.45,-0.2479,-0.039,0.2089,0.135669,29.013,-421.797896,-421.790107,-421.789162,-421.830864,9
50369,O=CN1CC2CCC=C12,3.4143,83.41,-0.217,-0.0097,0.2074,0.149305,29.365,-401.950808,-401.943093,-401.942149,-401.98337,9
50370,O=CN1CC2CCN=C12,5.5206,77.61,-0.247,-0.0225,0.2245,0.137697,28.372,-418.00686,-417.999279,-417.998335,-418.039328,9
50371,O=CN1CC2OCC=C12,2.8034,75.93,-0.2298,-0.0223,0.2075,0.125019,27.885,-437.861414,-437.853888,-437.852943,-437.893915,9
50372,O=CC1CC2CCCC12,2.5393,81.3,-0.2457,-0.0217,0.224,0.184523,31.282,-387.109155,-387.101142,-387.100198,-387.14203,9
50373,O=CC1CC2CCOC12,2.6777,74.35,-0.2451,-0.0203,0.2248,0.160499,29.77,-423.032711,-423.024871,-423.023927,-423.065524,9
50374,O=CC1CC2COCC12,3.5278,74.92,-0.2402,-0.0238,0.2165,0.160699,29.632,-423.026435,-423.018627,-423.017682,-423.059567,9
50375,O=CC1CC2OCCC12,1.9949,74.41,-0.2474,-0.0244,0.223,0.160298,29.815,-423.0294,-423.021511,-423.020566,-423.062774,9
50376,O=CC1CC2OCOC12,2.6393,67.16,-0.2552,-0.0282,0.227,0.136509,28.172,-458.95641,-458.948825,-458.947881,-458.98909,9
50377,O=CC1NC2CCOC12,4.1248,71.87,-0.2369,-0.0261,0.2108,0.148857,29.348,-439.072134,-439.064359,-439.063415,-439.105016,9
50378,O=CC1OC2CCCC12,3.5083,74.66,-0.2456,-0.03,0.2157,0.160349,29.706,-423.032316,-423.024564,-423.02362,-423.064843,9
50379,O=CC1OC2CCOC12,2.9732,67.72,-0.251,-0.0304,0.2206,0.136273,28.222,-458.95345,-458.945865,-458.944921,-458.98596,9
50380,O=CC1OC2COCC12,3.487,68.01,-0.2534,-0.0336,0.2198,0.136281,28.13,-458.942569,-458.934874,-458.93393,-458.97567,9
50381,O=CN1CC2CCCC12,4.4624,80.92,-0.2376,0.0264,0.264,0.173437,30.373,-403.17696,-403.168874,-403.16793,-403.210576,9
50382,O=CN1CC2COCC12,3.0573,73.57,-0.2466,0.0174,0.264,0.149707,28.609,-439.092935,-439.085132,-439.084188,-439.126262,9
50383,O=CN1CC2OCCC12,3.6048,73.44,-0.2464,0.02,0.2664,0.149479,28.79,-439.101126,-439.093393,-439.092449,-439.134171,9
50384,O=CC1CC=C(C1)C#C,2.3739,85.7,-0.2367,-0.029,0.2077,0.134584,31.836,-384.685221,-384.676536,-384.675592,-384.719351,9
50385,O=CC1CC=C(C1)C#N,2.7662,78.88,-0.2655,-0.053,0.2125,0.124371,29.691,-400.789768,-400.781445,-400.780501,-400.823769,9
50386,O=CC1CN=C(N1)C#C,1.7931,75.51,-0.2364,-0.0401,0.1963,0.112032,29.85,-416.790569,-416.782362,-416.781418,-416.823884,9
50387,O=CC1CN=C(N1)C#N,5.304,69.44,-0.26,-0.0588,0.2012,0.101605,27.91,-432.891046,-432.883175,-432.882231,-432.924187,9
50388,O=CC1CN=C(O1)C#C,2.325,72.13,-0.2542,-0.0422,0.212,0.099232,28.879,-436.663823,-436.655658,-436.654714,-436.69747,9
50389,O=CC1CN=C(O1)C#N,5.7565,65.96,-0.276,-0.0677,0.2083,0.08879,26.967,-452.762129,-452.754302,-452.753358,-452.795579,9
50390,C#CC1=CCN(C1)C=O,3.6444,82.7,-0.2393,-0.0355,0.2038,0.123888,30.622,-400.753307,-400.744842,-400.743898,-400.78714,9
50391,C1C=C(CN1C=O)C#N,0.5599,76.08,-0.2584,-0.0615,0.1968,0.113612,28.497,-416.856352,-416.848241,-416.847297,-416.890106,9
50392,O=CC1CC(C=O)=CN1,3.5109,76.36,-0.2218,-0.0457,0.1762,0.124278,29.514,-437.918995,-437.910784,-437.90984,-437.95258,9
50393,O=CC1CC=C(C1)C=O,3.4705,78.46,-0.2554,-0.0658,0.1895,0.134948,30.424,-421.863592,-421.855052,-421.854108,-421.89788,9
50394,O=CC1CN=C(N1)C=O,3.4726,68.74,-0.2458,-0.0752,0.1706,0.112363,28.665,-453.970635,-453.962528,-453.961584,-454.004114,9
50395,O=CC1CN=C(O1)C=O,4.4264,65.33,-0.266,-0.0813,0.1847,0.099486,27.717,-473.84029,-473.832196,-473.831251,-473.874166,9
50396,C1C=C(CN1C=O)C=O,2.6197,75.6,-0.2493,-0.0751,0.1742,0.124249,29.223,-437.931704,-437.923384,-437.92244,-437.96565,9
50397,O=CC1CC=C2CCC12,2.7458,82.19,-0.2282,-0.0223,0.2059,0.159877,30.474,-385.880839,-385.872848,-385.871904,-385.914037,9
50398,O=CC1CC=C2COC12,2.4571,73.75,-0.2425,-0.0212,0.2213,0.136154,28.591,-421.79618,-421.788579,-421.787635,-421.828728,9
50399,O=CC1CN=C2OCC12,2.5231,69.37,-0.2518,-0.0375,0.2143,0.124909,27.796,-437.860832,-437.853326,-437.852381,-437.893525,9
50400,O=CN1CC=C2CCC12,4.2013,80.63,-0.2329,-0.0002,0.2327,0.14917,29.317,-401.952321,-401.944619,-401.943675,-401.984927,9
50401,N=C1OC(CC=C1)C=O,1.4138,74.29,-0.2576,-0.0445,0.2131,0.124199,29.361,-437.912905,-437.904882,-437.903937,-437.946201,9
50402,O=CC1CC(=O)C=CN1,4.2086,72.93,-0.2267,-0.044,0.1827,0.125025,29.403,-437.927737,-437.919825,-437.91888,-437.960677,9
50403,O=CC1CC=CC(=O)C1,1.7794,76.21,-0.2446,-0.0577,0.187,0.135827,30.021,-421.874693,-421.866547,-421.865603,-421.908016,9
50404,O=CC1CC=CC(=O)N1,5.1292,72.37,-0.2475,-0.0446,0.2029,0.124879,29.428,-437.939411,-437.931475,-437.930531,-437.972266,9
50405,O=CC1CC=CC(=O)O1,3.2475,68.31,-0.2673,-0.0576,0.2097,0.111936,28.471,-457.812119,-457.804222,-457.803278,-457.845331,9
50406,C1C=CC(=O)CN1C=O,2.5664,74.0,-0.2412,-0.0672,0.174,0.125316,28.809,-437.938746,-437.930914,-437.92997,-437.971775,9
50407,O=CC1CC=CC11CC1,2.7312,82.06,-0.2282,-0.0181,0.2101,0.159037,31.608,-385.89815,-385.889785,-385.88884,-385.932,9
50408,O=CC1CC=CC11CN1,2.3217,78.63,-0.2377,-0.0286,0.2091,0.147995,30.568,-401.939525,-401.931376,-401.930432,-401.973376,9
50409,O=CC1CC=CC11CO1,3.1642,75.01,-0.2506,-0.0255,0.2251,0.135064,29.892,-421.823053,-421.814955,-421.814011,-421.856903,9
50410,O=CC1OC=NC11CC1,2.7284,70.14,-0.2388,-0.0356,0.2032,0.123876,28.73,-437.88484,-437.87707,-437.876126,-437.917824,9
50411,C1CC12C=CCN2C=O,4.017,80.05,-0.2203,0.0059,0.2262,0.14828,30.515,-401.965966,-401.958024,-401.95708,-401.998599,9
50412,O=CC1CC=CC1C#C,2.9779,79.57,-0.2406,-0.0196,0.221,0.134478,31.724,-384.671237,-384.662619,-384.661675,-384.705222,9
50413,O=CC1CC=CC1C#N,5.4353,74.37,-0.2577,-0.0362,0.2215,0.124116,29.689,-400.777678,-400.769348,-400.768404,-400.811952,9
50414,O=CC1NC=NC1C#C,1.9202,71.57,-0.2408,-0.0395,0.2013,0.1123,29.631,-416.782863,-416.774753,-416.773809,-416.816168,9
50415,O=CC1NC=NC1C#N,4.3646,66.39,-0.2587,-0.0559,0.2028,0.101894,27.643,-432.888256,-432.880484,-432.87954,-432.92134,9
50416,O=CC1OC=NC1C#C,2.5497,67.61,-0.2564,-0.0366,0.2198,0.099464,28.721,-436.656281,-436.648206,-436.647262,-436.689935,9
50417,O=CN1CC=CC1C#C,3.8264,77.26,-0.2456,-0.0042,0.2413,0.123778,30.514,-400.74036,-400.731986,-400.731042,-400.774065,9
50418,O=CN1CC=CC1C#N,4.6096,72.14,-0.2655,-0.0239,0.2416,0.113417,28.506,-416.84532,-416.837309,-416.836365,-416.878766,9
50419,N=CN1C=NCC1C=O,3.8029,74.49,-0.2287,-0.0434,0.1853,0.124915,29.199,-434.083618,-434.075316,-434.074372,-434.11746,9
50420,O=CC1C=CCN1C=O,3.3917,72.9,-0.2458,-0.0501,0.1956,0.123692,29.413,-437.921724,-437.91338,-437.912436,-437.955811,9
50421,O=CC1CC=CC1C=O,4.2415,74.2,-0.2378,-0.0332,0.2046,0.134713,30.221,-421.849883,-421.841548,-421.840603,-421.883549,9
50422,O=CC1CC=CN1C=O,5.1433,73.73,-0.2203,-0.0425,0.1778,0.123927,29.293,-437.924009,-437.915807,-437.914862,-437.957603,9
50423,O=CC1CN=CN1C=O,4.4973,69.07,-0.2528,-0.0507,0.2022,0.112641,28.132,-453.98315,-453.975075,-453.974131,-454.016706,9
50424,O=CC1NC=NC1C=O,2.5058,67.29,-0.2364,-0.0424,0.194,0.112582,28.283,-453.964727,-453.956804,-453.95586,-453.998025,9
50425,O=CC1OC=NC1C=O,3.4708,62.99,-0.2507,-0.0493,0.2015,0.099642,27.42,-473.837475,-473.829538,-473.828594,-473.871413,9
50426,O=CC1CC=CC2CC12,2.7068,81.19,-0.2357,-0.0198,0.2159,0.160514,30.693,-385.901519,-385.893569,-385.892624,-385.934471,9
50427,O=CC1CC=CC2CN12,2.2554,77.12,-0.2314,-0.0255,0.2058,0.148412,29.835,-401.93733,-401.929562,-401.928618,-401.969922,9
50428,O=CC1CC=CC2NC12,2.7842,77.84,-0.2359,-0.0211,0.2147,0.149083,29.879,-401.942882,-401.935048,-401.934104,-401.975827,9
50429,O=CC1CC=CC2OC12,2.6416,73.9,-0.2513,-0.0289,0.2224,0.136199,29.155,-421.825843,-421.818074,-421.81713,-421.85884,9
50430,O=CC1OC=NC2CC12,3.0284,69.52,-0.2421,-0.0312,0.2109,0.124789,27.987,-437.882057,-437.874492,-437.873548,-437.91497,9
50431,O=CN1CC=CC2CC12,3.8026,78.72,-0.238,0.0078,0.2458,0.149704,29.537,-401.96862,-401.960928,-401.959984,-402.001215,9
50432,O=CC1CC=CC=CC1,2.4565,85.83,-0.2232,-0.0328,0.1904,0.159865,31.518,-385.912227,-385.903604,-385.902659,-385.947631,9
50433,C1C=CC=CCN1C=O,3.5712,81.8,-0.2277,-0.0372,0.1905,0.149799,29.983,-401.980575,-401.972589,-401.971645,-402.014003,9
50434,N=C1CC=CCN1C=O,5.12,76.92,-0.2414,-0.0149,0.2265,0.13724,29.811,-418.038506,-418.030416,-418.029472,-418.071774,9
50435,N=C1NC=CCN1C=O,5.6303,74.7,-0.2183,-0.0119,0.2064,0.125952,29.791,-434.099258,-434.091216,-434.090272,-434.132347,9
50436,N=CN1CC=CCC1=O,2.0092,77.36,-0.251,-0.0166,0.2344,0.138036,29.68,-418.059173,-418.051177,-418.050233,-418.092321,9
50437,N=CN1CC=CNC1=O,4.8572,74.22,-0.2219,-0.0118,0.2102,0.12631,29.603,-434.107604,-434.099443,-434.098499,-434.14126,9
50438,O=CC1CC=CCC1=O,3.6627,73.71,-0.2441,-0.0313,0.2128,0.135249,30.3,-421.867528,-421.859222,-421.858278,-421.901243,9
50439,O=CC1CC=CNC1=O,2.7181,71.31,-0.2259,-0.0375,0.1884,0.12518,29.405,-437.942752,-437.934752,-437.933808,-437.976098,9
50440,O=CC1CN=CNC1=O,3.0669,67.24,-0.2563,-0.0349,0.2213,0.11354,28.321,-453.99908,-453.991217,-453.990273,-454.032289,9
50441,O=CC1CN=COC1=O,1.9641,62.6,-0.2708,-0.0445,0.2264,0.100576,27.366,-473.868973,-473.861226,-473.860282,-473.902223,9
50442,C1C=CCN(C1=O)C=O,5.8152,72.24,-0.2406,-0.0306,0.2101,0.124562,29.177,-437.941092,-437.932856,-437.931912,-437.975695,9
50443,C1C=CNC(=O)N1C=O,5.941,69.26,-0.2338,-0.0247,0.2092,0.114119,28.517,-454.009415,-454.001595,-454.000651,-454.042338,9
50444,O=CC1CC=CCC=C1,2.6575,83.46,-0.2376,-0.0231,0.2145,0.159369,31.665,-385.905377,-385.896867,-385.895922,-385.939517,9
50445,O=CC1OC=NCC=C1,3.5382,72.7,-0.249,-0.0362,0.2128,0.12402,29.049,-437.883618,-437.875615,-437.874671,-437.91686,9
50446,C1C=CCN(C=C1)C=O,3.8359,82.97,-0.2171,-0.0011,0.216,0.149433,30.315,-401.978092,-401.969955,-401.96901,-402.011781,9
50447,C1C=CCN(C=N1)C=O,4.2653,77.7,-0.2387,-0.0221,0.2166,0.137727,29.433,-418.028459,-418.020504,-418.01956,-418.061443,9
50448,N=C1N(CCC1=O)C=O,5.6403,69.77,-0.2525,-0.0834,0.1691,0.113122,28.649,-453.994562,-453.986524,-453.985579,-454.027916,9
50449,[NH2+]=C1NC[C-](C=O)C1=O,10.8902,77.59,-0.1906,-0.0513,0.1393,0.113039,30.222,-453.979404,-453.971211,-453.970267,-454.012203,9
50450,N=CN1CCC(=O)C1=N,5.5684,75.4,-0.2401,-0.0709,0.1692,0.125492,29.602,-434.094627,-434.086378,-434.085434,-434.128228,9
50451,N=CN1CCC(=O)C1=O,6.8795,70.7,-0.2378,-0.0792,0.1587,0.112885,28.948,-453.988741,-453.980471,-453.979527,-454.022688,9
50452,C1CN(C(=O)C1=O)C=O,6.6226,65.08,-0.2494,-0.0932,0.1562,0.100455,28.053,-473.886694,-473.878638,-473.877694,-473.920235,9
50453,N=C1OCC(C=O)C=C1,1.0526,75.95,-0.2589,-0.0556,0.2033,0.124769,29.173,-437.908538,-437.900506,-437.899562,-437.942228,9
50454,O=CC1CCC(=O)C=C1,0.7376,76.97,-0.2492,-0.0678,0.1814,0.135872,30.099,-421.871012,-421.862763,-421.861819,-421.904987,9
50455,O=CC1CNC(=O)C=C1,2.7524,72.46,-0.2476,-0.051,0.1966,0.125159,29.343,-437.936723,-437.928769,-437.927824,-437.969716,9
50456,O=CC1COC(=O)C=C1,3.0696,68.68,-0.2726,-0.0579,0.2147,0.11244,28.199,-457.80892,-457.801112,-457.800168,-457.841988,9
50457,O=CC1NCC(=O)C=C1,1.9932,74.21,-0.2423,-0.0699,0.1724,0.124136,29.596,-437.906843,-437.898623,-437.897679,-437.940942,9
50458,O=CC1OCC(=O)C=C1,1.6742,69.77,-0.2474,-0.0685,0.179,0.111263,28.736,-457.785382,-457.777409,-457.776464,-457.818599,9
50459,C1CN(C=CC1=O)C=O,2.7538,77.86,-0.2463,-0.062,0.1842,0.125948,28.648,-437.95077,-437.9431,-437.942156,-437.983253,9
50460,N=C1CCC(CO1)C=O,2.2841,74.37,-0.2634,-0.039,0.2244,0.148283,30.763,-439.112879,-439.104493,-439.103549,-439.146571,9
50461,N=C1CNC(CO1)C=O,2.6014,71.37,-0.235,-0.0442,0.1908,0.136854,30.279,-455.148413,-455.140126,-455.139182,-455.181903,9
50462,N=C1COC(CO1)C=O,0.9607,67.43,-0.2683,-0.0476,0.2207,0.123751,29.517,-475.02712,-475.018857,-475.017912,-475.060853,9
50463,N=C1OCC(CO1)C=O,2.8481,68.74,-0.2567,-0.0544,0.2023,0.12422,29.316,-475.034577,-475.026232,-475.025288,-475.068946,9
50464,C1CC(=O)CCC1C=O,0.2599,76.55,-0.2457,-0.0299,0.2158,0.159341,31.802,-423.07569,-423.067032,-423.066088,-423.109942,9
50465,O=CC1CCC(=O)CN1,3.0763,73.02,-0.2183,-0.0345,0.1837,0.147866,31.275,-439.112037,-439.103561,-439.102617,-439.145691,9
50466,O=CC1CCC(=O)CO1,1.4868,69.14,-0.2441,-0.0401,0.204,0.134622,30.54,-458.989744,-458.981277,-458.980333,-459.023721,9
50467,O=CC1CCC(=O)NC1,1.8892,73.65,-0.2466,-0.0375,0.2091,0.148751,31.088,-439.142026,-439.133444,-439.1325,-439.176291,9
50468,O=CC1CCC(=O)OC1,2.5024,69.96,-0.268,-0.045,0.223,0.135867,30.088,-459.012496,-459.004046,-459.003102,-459.046769,9
50469,O=CC1CNC(=O)CN1,1.5246,69.35,-0.2302,-0.0431,0.1871,0.137427,30.454,-455.180216,-455.171858,-455.170914,-455.213825,9
50470,O=CC1CNC(=O)CO1,1.3431,66.07,-0.2484,-0.0463,0.2022,0.12427,29.743,-475.05811,-475.049817,-475.048873,-475.091717,9
50471,C1C(CNC(=O)N1)C=O,2.4556,70.15,-0.2477,-0.0426,0.2051,0.137417,30.881,-455.200163,-455.191482,-455.190537,-455.234678,9
50472,O=CC1CNC(=O)OC1,3.1658,66.0,-0.258,-0.0492,0.2088,0.125222,29.257,-475.075423,-475.067196,-475.066252,-475.109139,9
50473,O=CC1COC(=O)CN1,2.6387,66.13,-0.2354,-0.0503,0.1851,0.124468,29.513,-475.049328,-475.041066,-475.040122,-475.083016,9
50474,O=CC1COC(=O)CO1,2.4313,62.35,-0.2679,-0.0532,0.2147,0.111384,28.699,-494.927958,-494.919767,-494.918823,-494.961738,9
50475,C1C(COC(=O)O1)C=O,3.752,63.53,-0.2812,-0.0601,0.2211,0.112252,28.219,-494.942661,-494.934464,-494.93352,-494.977009,9
50476,C1C(=O)COC(O1)C=O,1.0083,62.57,-0.254,-0.0464,0.2077,0.110513,29.112,-494.905151,-494.896844,-494.8959,-494.939203,9
50477,C1CN(CCC1=O)C=O,2.0103,74.44,-0.2513,-0.0276,0.2237,0.149173,30.346,-439.144821,-439.136648,-439.135704,-439.178253,9
50478,O=CC1CCC(=C1)C#C,2.636,86.82,-0.2368,-0.042,0.1948,0.134715,31.817,-384.684953,-384.67624,-384.675296,-384.719161,9
50479,O=CC1CCC(=C1)C#N,2.8723,79.81,-0.2628,-0.064,0.1988,0.124483,29.685,-400.789099,-400.780737,-400.779793,-400.823224,9
50480,O=CC1CNC(=N1)C#C,2.6783,76.62,-0.2298,-0.0387,0.1911,0.111945,30.168,-416.790045,-416.781674,-416.780729,-416.823761,9
50481,O=CC1CNC(=N1)C#N,3.3674,70.6,-0.252,-0.0619,0.1901,0.101475,28.278,-432.89055,-432.8825,-432.881556,-432.924092,9
50482,O=CC1COC(=N1)C#C,1.7511,72.73,-0.25,-0.0487,0.2013,0.099509,28.867,-436.667391,-436.659221,-436.658277,-436.701044,9
50483,O=CC1COC(=N1)C#N,3.7023,66.66,-0.2733,-0.0732,0.2001,0.089057,26.96,-452.765726,-452.757899,-452.756955,-452.799156,9
50484,O=CC1NCC(=C1)C#N,3.3637,76.53,-0.2432,-0.0673,0.1759,0.112681,29.349,-416.826788,-416.818421,-416.817477,-416.861007,9
50485,O=CC1OCC(=C1)C#C,3.0186,79.24,-0.2338,-0.049,0.1848,0.110329,30.206,-420.59916,-420.590742,-420.589798,-420.632945,9
50486,O=CC1OCC(=C1)C#N,3.2706,72.62,-0.2559,-0.0725,0.1834,0.100093,28.079,-436.701623,-436.693571,-436.692627,-436.735252,9
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50489,O=CC1CC(CN1)C#N,2.9115,73.57,-0.2473,-0.0468,0.2005,0.137394,30.134,-418.032679,-418.024336,-418.023392,-418.066456,9
50490,O=CC1CC(CO1)C#C,1.8613,74.79,-0.2489,-0.0332,0.2157,0.134357,31.648,-421.802689,-421.793914,-421.79297,-421.837164,9
50491,O=CC1CC(CO1)C#N,2.4401,68.82,-0.263,-0.0483,0.2147,0.124249,29.333,-437.907981,-437.899607,-437.898663,-437.942738,9
50492,O=CC1CCC(C1)C#C,2.3716,83.2,-0.25,-0.0225,0.2275,0.158559,33.239,-385.882836,-385.873805,-385.872861,-385.917884,9
50493,O=CC1CCC(C1)C#N,2.8426,77.7,-0.2627,-0.0347,0.2281,0.148452,31.084,-401.990492,-401.981853,-401.980909,-402.025243,9
50494,O=CC1CCC(N1)C#N,3.8866,72.33,-0.2529,-0.0437,0.2092,0.137102,30.195,-418.031561,-418.023215,-418.022271,-418.065477,9
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50496,O=CC1CCC(O1)C#N,2.0826,68.71,-0.2641,-0.0441,0.2199,0.123963,29.562,-437.908387,-437.900026,-437.899082,-437.942578,9
50497,O=CC1CNC(C1)C#N,2.0282,74.64,-0.2578,-0.0384,0.2194,0.137137,30.415,-418.025693,-418.017185,-418.01624,-418.060308,9
50498,O=CC1COC(C1)C#C,1.8191,74.9,-0.2555,-0.0276,0.2279,0.134732,31.387,-421.799926,-421.791222,-421.790278,-421.834481,9
50499,O=CC1COC(C1)C#N,2.8928,69.78,-0.269,-0.0406,0.2284,0.124278,29.462,-437.90531,-437.896885,-437.895941,-437.939993,9
50500,O=CC1COC(O1)C#C,3.2481,67.47,-0.2551,-0.0331,0.222,0.110281,29.763,-457.719178,-457.710762,-457.709817,-457.753432,9
50501,O=CC1COC(O1)C#N,3.8469,62.3,-0.2722,-0.0476,0.2247,0.099866,27.849,-473.823122,-473.81503,-473.814086,-473.857148,9
50502,O=CC1OCC(O1)C#C,3.6147,67.98,-0.2502,-0.0402,0.21,0.11016,30.103,-457.720469,-457.711875,-457.710931,-457.755155,9
50503,O=CC1OCC(O1)C#N,3.9733,62.97,-0.2657,-0.0547,0.211,0.099723,28.177,-473.823961,-473.815708,-473.814764,-473.858333,9
50504,O=CN1CCC(C1)C#C,3.557,80.33,-0.2427,0.0243,0.267,0.14806,32.006,-401.952663,-401.943882,-401.942938,-401.986881,9
50505,O=CN1CCC(C1)C#N,0.6682,74.99,-0.2574,0.0106,0.268,0.137794,29.937,-418.058886,-418.050458,-418.049514,-418.092952,9
50506,O=CC1CCC(C1)C=O,1.4593,78.12,-0.2539,-0.0346,0.2193,0.158602,31.967,-423.06107,-423.052092,-423.051148,-423.096508,9
50507,O=CC1CCC(O1)C=O,0.9242,68.26,-0.2472,-0.0411,0.206,0.134034,30.505,-458.982907,-458.974187,-458.973243,-459.017783,9
50508,O=CC1CCN(C1)C=O,2.7765,74.14,-0.2482,-0.0358,0.2124,0.147819,30.876,-439.128054,-439.119192,-439.118248,-439.163271,9
50509,O=CC1COC(C1)C=O,1.9283,69.19,-0.2543,-0.0439,0.2105,0.134417,30.334,-458.97926,-458.970514,-458.969569,-459.014711,9
50510,O=CC1COC(O1)C=O,4.8937,62.63,-0.2518,-0.0454,0.2064,0.110089,28.922,-494.898269,-494.889774,-494.88883,-494.932876,9
50511,O=CC1CCC(C=O)=C1,1.2787,79.47,-0.2532,-0.074,0.1793,0.135068,30.438,-421.862418,-421.853785,-421.852841,-421.896984,9
50512,O=CC1CNC(C=O)=N1,1.4443,70.33,-0.2389,-0.0786,0.1603,0.112279,28.972,-453.970754,-453.962481,-453.961536,-454.00465,9
50513,O=CC1COC(C=O)=N1,2.7564,66.38,-0.2647,-0.0854,0.1793,0.099755,27.709,-473.84378,-473.835673,-473.834729,-473.877702,9
50514,O=CC1OCC(C=O)=C1,0.8521,72.6,-0.2521,-0.0815,0.1706,0.110426,29.088,-457.779086,-457.770626,-457.769682,-457.813421,9
50515,C1CN(C=C1C=O)C=O,3.1188,82.36,-0.2343,-0.0638,0.1705,0.124721,29.215,-437.940303,-437.931906,-437.930962,-437.974699,9
50516,O=CC1CCC11CCC1,2.941,83.06,-0.2422,-0.0193,0.2229,0.182159,33.103,-387.078813,-387.069989,-387.069045,-387.113101,9
50517,O=CC1CCC11CCO1,2.2009,75.76,-0.2383,-0.0258,0.2125,0.158406,31.369,-423.007346,-422.9988,-422.997856,-423.041363,9
50518,O=CC1CCC11COC1,3.1729,75.55,-0.2502,-0.029,0.2212,0.158332,31.283,-422.995705,-422.987015,-422.986071,-423.030386,9
50519,O=CC1COC11CCC1,1.4301,75.83,-0.248,-0.0332,0.2147,0.158357,31.41,-423.005431,-422.996889,-422.995945,-423.039753,9
50520,O=CC1COC11COC1,2.1078,68.65,-0.2577,-0.0417,0.2161,0.134401,29.678,-458.920291,-458.911883,-458.910939,-458.954709,9
50521,O=CC1NCC11CCO1,2.1853,72.36,-0.2369,-0.0293,0.2076,0.146789,30.788,-439.045941,-439.037358,-439.036414,-439.080478,9
50522,O=CC1OCC11CCC1,3.8486,75.71,-0.2418,-0.029,0.2128,0.158178,31.248,-422.996007,-422.987434,-422.98649,-423.030246,9
50523,O=CC1OCC11CCO1,3.5137,69.18,-0.2473,-0.0342,0.2131,0.134167,29.72,-458.922013,-458.913596,-458.912652,-458.956377,9
50524,O=CC1OCC11COC1,2.2497,68.35,-0.2519,-0.04,0.2119,0.134291,29.467,-458.912441,-458.904005,-458.903061,-458.947046,9
50525,C1CC2(C1)CCN2C=O,4.2732,81.29,-0.2354,0.0269,0.2624,0.171492,31.967,-403.153083,-403.144451,-403.143507,-403.187197,9
50526,C1CN(C12COC2)C=O,3.3587,73.76,-0.2469,0.0159,0.2628,0.147597,30.182,-439.068686,-439.060191,-439.059247,-439.103146,9
50527,O=CC1CCC1C1CC1,2.8932,83.46,-0.242,-0.0185,0.2235,0.182061,33.597,-387.073869,-387.0648,-387.063856,-387.108693,9
50528,O=CC1CCC1C1CO1,4.0143,75.69,-0.2408,-0.0175,0.2233,0.158416,31.684,-422.99668,-422.987962,-422.987018,-423.031111,9
50529,O=CC1CCC1N1CC1,3.4213,80.48,-0.2345,-0.0131,0.2214,0.170302,32.552,-403.110436,-403.101591,-403.100647,-403.144941,9
50530,O=CC1CCN1C1CC1,1.7042,80.54,-0.2151,-0.0305,0.1847,0.170054,32.706,-403.110624,-403.101647,-403.100703,-403.145554,9
50531,O=CC1COC1C1CC1,1.3017,76.55,-0.2474,-0.0311,0.2163,0.15827,31.813,-422.996086,-422.987233,-422.986289,-423.031119,9
50532,O=CC1COC1C1CN1,2.538,72.14,-0.2514,-0.0358,0.2157,0.147487,30.625,-439.036809,-439.028228,-439.027284,-439.071222,9
50533,O=CC1COC1C1CO1,2.2919,68.69,-0.2521,-0.0334,0.2187,0.134655,29.856,-458.917805,-458.909354,-458.90841,-458.952207,9
50534,O=CC1OCC1C1CC1,3.7349,75.82,-0.2414,-0.0272,0.2142,0.158115,31.719,-422.992218,-422.983358,-422.982414,-423.027168,9
50535,O=CC1OCC1C1CO1,3.5009,67.75,-0.2452,-0.0328,0.2123,0.134221,30.027,-458.915666,-458.907126,-458.906181,-458.950056,9
50536,O=CC1OCC1N1CC1,3.1651,72.62,-0.2426,-0.0286,0.214,0.146069,30.947,-439.029403,-439.020711,-439.019767,-439.063882,9
50537,O=CN1CCC1C1CC1,4.3385,81.85,-0.2369,0.0263,0.2632,0.171399,32.392,-403.146803,-403.137864,-403.136919,-403.181613,9
50538,O=CN1CCC1C1CN1,3.2158,78.36,-0.2422,0.0185,0.2608,0.160191,31.394,-419.185421,-419.17663,-419.175686,-419.220204,9
50539,O=CN1CCC1C1CO1,2.4054,74.48,-0.2466,0.0184,0.265,0.14734,30.684,-439.066926,-439.058204,-439.05726,-439.101741,9
50540,O=CC1CCC1CC#C,2.7347,81.88,-0.2483,-0.0256,0.2227,0.157013,34.097,-385.854009,-385.844631,-385.843687,-385.888874,9
50541,O=CC1CCC1CC#N,4.9371,76.66,-0.2636,-0.0377,0.2259,0.146882,31.945,-401.962958,-401.953969,-401.953024,-401.997645,9
50542,O=CC1CCN1CC#C,1.3582,79.13,-0.2216,-0.0403,0.1813,0.145116,33.186,-401.884146,-401.87481,-401.873866,-401.919552,9
50543,O=CC1CCN1CC#N,4.8556,74.05,-0.2341,-0.0432,0.1909,0.134978,31.085,-417.995161,-417.986285,-417.985341,-418.029731,9
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50545,O=CC1COC1CC#C,2.638,75.01,-0.2506,-0.039,0.2116,0.132847,32.463,-421.773392,-421.764081,-421.763137,-421.809004,9
50546,O=CC1COC1CC#N,5.7994,69.86,-0.2717,-0.0505,0.2212,0.122757,30.302,-437.881382,-437.872481,-437.871537,-437.91675,9
50547,O=CC1OCC1CC#C,1.8208,74.13,-0.2499,-0.0404,0.2095,0.132897,32.484,-421.773622,-421.764318,-421.763374,-421.809142,9
50548,O=CC1OCC1CC#N,2.7957,68.95,-0.2627,-0.0525,0.2102,0.122653,30.396,-437.880783,-437.871859,-437.870915,-437.916145,9
50549,O=CN1CCC1CC#C,4.1701,79.51,-0.2417,0.0219,0.2636,0.146462,32.911,-401.925691,-401.916469,-401.915525,-401.960626,9
50550,O=CN1CCC1CC#N,6.0406,74.57,-0.2538,0.0077,0.2616,0.136167,30.844,-418.032168,-418.023323,-418.022378,-418.066891,9
50551,O=CC1CC2(CC2)CO1,3.0532,75.17,-0.2384,-0.0222,0.2161,0.158801,31.329,-423.021258,-423.012817,-423.011873,-423.055215,9
50552,O=CC1CC2(CN2)CO1,4.1818,71.67,-0.242,-0.0271,0.2149,0.147601,30.432,-439.061221,-439.052999,-439.052055,-439.094949,9
50553,O=CC1CC2(CO2)CO1,3.8117,68.14,-0.2446,-0.0271,0.2175,0.134764,29.741,-458.945249,-458.937141,-458.936196,-458.97878,9
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50555,O=CC1CCC2(CC2)O1,3.0819,76.04,-0.2285,-0.023,0.2055,0.158446,31.597,-423.024549,-423.016152,-423.015207,-423.058549,9
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50562,O=CC1CCC2CC1C2,2.9025,81.6,-0.2421,-0.0197,0.2224,0.184991,31.079,-387.0988,-387.090883,-387.089939,-387.131745,9
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50567,O=CC1NCC2CC1O2,4.3033,70.46,-0.221,-0.0219,0.1991,0.149025,29.333,-439.064101,-439.056428,-439.055484,-439.096815,9
50568,O=CC1OCC2CC1C2,3.0497,74.75,-0.2376,-0.023,0.2146,0.160707,29.437,-423.018857,-423.011302,-423.010357,-423.051071,9
50569,O=CC1OCC2CC1O2,3.5036,67.53,-0.2386,-0.0232,0.2154,0.136494,28.012,-458.942066,-458.934768,-458.933824,-458.974012,9
50570,O=CN1CCC2CC1C2,4.1553,80.22,-0.2312,0.0353,0.2666,0.174398,29.931,-403.171659,-403.164103,-403.163159,-403.203945,9
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50572,O=CC1CC2CC2CO1,2.8617,75.15,-0.2538,-0.0279,0.2259,0.159887,30.669,-423.025045,-423.016976,-423.016032,-423.058215,9
50573,O=CC1CC2NC2CO1,3.8368,72.01,-0.2511,-0.0269,0.2242,0.148392,29.878,-439.06656,-439.058598,-439.057654,-439.099737,9
50574,O=CC1CC2OC2CO1,3.1469,68.17,-0.2597,-0.0334,0.2263,0.135542,29.128,-458.950569,-458.942708,-458.941764,-458.98363,9
50575,O=CC1CCC2CC2C1,2.8511,82.57,-0.2443,-0.0183,0.226,0.184233,32.204,-387.105182,-387.096826,-387.095881,-387.138692,9
50576,O=CC1CCC2CC2O1,3.8805,75.97,-0.2492,-0.0202,0.2289,0.15947,30.816,-423.020391,-423.012314,-423.01137,-423.053388,9
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50578,O=CC1CCC2OC2C1,2.0905,75.54,-0.2491,-0.0233,0.2258,0.160121,30.577,-423.035656,-423.027558,-423.026613,-423.068992,9
50579,O=CC1CCN2CC2C1,2.2837,79.49,-0.2296,-0.0238,0.2057,0.172361,31.345,-403.138105,-403.129881,-403.128937,-403.171508,9
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50581,O=CC1CN2CC2CO1,2.7657,72.51,-0.2287,-0.0331,0.1956,0.147906,29.82,-439.056447,-439.048403,-439.047458,-439.090211,9
50582,O=CC1COC2CC2C1,2.7598,75.65,-0.2368,-0.029,0.2077,0.159965,30.847,-423.017251,-423.009103,-423.008158,-423.050718,9
50583,O=CC1COC2CC2N1,2.3731,71.45,-0.2214,-0.0365,0.1849,0.148219,30.409,-439.055851,-439.047832,-439.046888,-439.088831,9
50584,O=CC1COC2CC2O1,2.3946,68.34,-0.2409,-0.0372,0.2037,0.135127,29.614,-458.934126,-458.926176,-458.925231,-458.967216,9
50585,O=CC1OCC2CC2O1,3.7105,68.6,-0.2595,-0.0356,0.2238,0.135701,29.29,-458.944498,-458.936622,-458.935678,-458.977636,9
50586,O=CN1CCC2CC2C1,3.8548,80.01,-0.2369,0.0337,0.2706,0.174097,30.722,-403.174377,-403.166493,-403.165549,-403.207135,9
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50588,O=CN1CCC2OC2C1,2.8702,72.85,-0.2437,0.0271,0.2709,0.149891,29.148,-439.103589,-439.095942,-439.094998,-439.136184,9
50589,O=CN1CCN2CC2C1,3.5421,76.95,-0.2247,0.0274,0.2521,0.162084,29.931,-419.20567,-419.197877,-419.196933,-419.238398,9
50590,O=CC1CCC2CCC12,3.0075,82.21,-0.2419,-0.0186,0.2233,0.184201,31.593,-387.105889,-387.097646,-387.096702,-387.139444,9
50591,O=CC1CCC2COC12,3.9474,75.25,-0.2407,-0.0199,0.2209,0.160542,29.802,-423.031767,-423.023853,-423.022909,-423.064863,9
50592,O=CC1CCC2OCC12,1.6498,75.15,-0.2483,-0.0267,0.2215,0.16048,29.829,-423.030316,-423.022409,-423.021465,-423.063428,9
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50594,O=CC1COC2COC12,2.8506,67.39,-0.2557,-0.0274,0.2283,0.136422,28.176,-458.950873,-458.94321,-458.942266,-458.983734,9
50595,O=CC1OCC2CCC12,3.3153,74.35,-0.2391,-0.0221,0.217,0.160403,29.769,-423.021291,-423.013429,-423.012485,-423.054172,9
50596,O=CC1OCC2COC12,3.2111,66.8,-0.24,-0.0204,0.2197,0.136582,28.003,-458.943875,-458.936283,-458.935339,-458.976722,9
50597,O=CC1OCC2OCC12,3.5039,67.07,-0.2469,-0.0305,0.2163,0.136357,28.075,-458.940582,-458.932899,-458.931955,-458.973735,9
50598,O=CN1CCC2CCC12,4.1389,80.19,-0.2351,0.0291,0.2642,0.173571,30.386,-403.179481,-403.171525,-403.17058,-403.212729,9
50599,O=CN1CCC2OCC12,2.8839,73.21,-0.2458,0.022,0.2678,0.149762,28.662,-439.1023,-439.09467,-439.093726,-439.135036,9
50600,N=CN1CCN=C1C#N,6.8472,77.09,-0.2416,-0.0577,0.184,0.114203,28.766,-413.005041,-412.996713,-412.995769,-413.039084,9
50601,O=CC1CCC=C1C#C,2.1529,84.11,-0.23,-0.0347,0.1953,0.134715,31.72,-384.686042,-384.677379,-384.676435,-384.720086,9
50602,O=CC1CCC=C1C#N,3.6324,77.62,-0.2562,-0.0569,0.1993,0.124507,29.556,-400.790511,-400.782214,-400.78127,-400.824442,9
50603,O=CC1NCC=C1C#N,5.9694,74.91,-0.2417,-0.0631,0.1787,0.112732,29.317,-416.825448,-416.817126,-416.816182,-416.859509,9
50604,O=CC1OCC=C1C#C,3.0499,77.28,-0.2331,-0.0455,0.1876,0.110312,30.205,-420.599299,-420.590883,-420.589939,-420.632997,9
50605,O=CC1OCC=C1C#N,2.8375,71.03,-0.2542,-0.0699,0.1844,0.100067,28.071,-436.701756,-436.693708,-436.692764,-436.7353,9
50606,C#CC1=CCCN1C=O,3.8511,83.44,-0.2118,-0.0288,0.183,0.12383,30.838,-400.748774,-400.740281,-400.739337,-400.782373,9
50607,C1CN(C(=C1)C#N)C=O,7.25,77.29,-0.236,-0.0523,0.1838,0.113579,28.731,-416.85183,-416.843676,-416.842732,-416.885378,9
50608,C#CC1=NCCN1C=O,2.925,77.7,-0.2425,-0.0454,0.1971,0.112342,29.66,-416.805117,-416.796673,-416.795729,-416.839238,9
50609,C1CN(C(=N1)C#N)C=O,6.9186,71.91,-0.2668,-0.0707,0.1961,0.102001,27.697,-432.90486,-432.896803,-432.895859,-432.938441,9
50610,N=CN1CCN=C1C=O,6.059,76.12,-0.2343,-0.0539,0.1804,0.124863,29.572,-434.079207,-434.070668,-434.069723,-434.113575,9
50611,O=CC1CCC=C1C=O,3.557,77.09,-0.2451,-0.0676,0.1775,0.135228,30.257,-421.865469,-421.856981,-421.856037,-421.89952,9
50612,O=CC1CNC=C1C=O,5.26,76.35,-0.2142,-0.0393,0.1749,0.124302,29.96,-437.919499,-437.911057,-437.910112,-437.953386,9
50613,O=CC1OCC=C1C=O,3.8185,70.46,-0.2421,-0.0795,0.1626,0.110763,28.787,-457.777476,-457.769202,-457.768258,-457.811265,9
50614,C1CN(C(=C1)C=O)C=O,5.3269,77.18,-0.2288,-0.0738,0.155,0.124548,29.357,-437.934097,-437.925795,-437.92485,-437.96792,9
50615,C1CN(C(=N1)C=O)C=O,5.6663,70.81,-0.2588,-0.0704,0.1884,0.112594,28.525,-453.979231,-453.970892,-453.969948,-454.013484,9
50616,N=C1C=CCCN1C=O,5.8344,79.16,-0.2383,-0.0463,0.192,0.137993,29.49,-418.04606,-418.038224,-418.037279,-418.078788,9
50617,N=CN1CCC=CC1=O,2.795,78.99,-0.2452,-0.0498,0.1953,0.138709,29.456,-418.062082,-418.054286,-418.053342,-418.094559,9
50618,O=CC1CCC=CC1=O,4.0,75.84,-0.2419,-0.0608,0.1811,0.135956,29.989,-421.874468,-421.866339,-421.865394,-421.907837,9
50619,O=C[C-]1[NH2+]CC=CC1=O,10.5735,78.95,-0.2006,-0.0492,0.1514,0.125667,29.106,-437.867237,-437.859437,-437.858492,-437.899799,9
50620,C1CN(C(=O)C=C1)C=O,6.5314,73.75,-0.244,-0.0583,0.1857,0.125483,28.77,-437.946621,-437.938817,-437.937873,-437.979401,9
50621,O=CC1CCC=CC=C1,2.7179,86.59,-0.2256,-0.0416,0.184,0.160257,31.381,-385.911509,-385.903069,-385.902125,-385.945716,9
50622,O=CC1OCC=CC=C1,2.8975,78.4,-0.2271,-0.0399,0.1871,0.135573,29.931,-421.829458,-421.821416,-421.820472,-421.862689,9
50623,C1CN(C=CC=C1)C=O,3.3462,86.43,-0.2071,-0.0359,0.1712,0.150312,29.9,-401.992534,-401.984712,-401.983768,-402.025143,9
50624,O=CC1CCC=CCC1,2.6568,84.6,-0.2407,-0.0207,0.22,0.183508,33.22,-387.114136,-387.105257,-387.104313,-387.148511,9
50625,O=CC1CCC=CCO1,2.6954,77.85,-0.2511,-0.028,0.2231,0.159021,31.695,-423.033542,-423.024967,-423.024023,-423.067493,9
50626,O=CC1CCN=COC1,1.3682,74.55,-0.2497,-0.0361,0.2136,0.148058,30.663,-439.093436,-439.084849,-439.083905,-439.128099,9
50627,O=CC1OCC=CCO1,3.5858,71.76,-0.2535,-0.029,0.2245,0.135025,30.215,-458.954484,-458.946097,-458.945153,-458.988293,9
50628,C1CN(CCC=C1)C=O,3.6018,82.14,-0.2339,0.01,0.244,0.173345,31.719,-403.186562,-403.178167,-403.177223,-403.220209,9
50629,N=C1CC(CCO1)C=O,1.7608,74.35,-0.2603,-0.0332,0.2271,0.148268,30.762,-439.114737,-439.106359,-439.105414,-439.148386,9
50630,N=C1CC(OCO1)C=O,3.233,66.99,-0.2701,-0.0449,0.2251,0.124044,29.269,-475.035996,-475.027855,-475.026911,-475.069597,9
50631,N=C1CCCC(O1)C=O,1.9472,73.21,-0.2551,-0.0441,0.2111,0.148266,30.749,-439.113028,-439.104677,-439.103733,-439.146839,9
50632,N=C1CCOC(O1)C=O,2.3245,67.73,-0.2673,-0.0482,0.2192,0.12387,29.481,-475.033993,-475.025768,-475.024823,-475.067906,9
50633,N=C1CN(CCO1)C=O,5.0485,72.49,-0.2512,0.0067,0.2579,0.137711,29.6,-455.178618,-455.170525,-455.16958,-455.212077,9
50634,N=C1CNCC(O1)C=O,1.3908,70.86,-0.2449,-0.0425,0.2023,0.136517,30.277,-455.150002,-455.141682,-455.140738,-455.183777,9
50635,N=C1COCC(N1)C=O,1.7972,70.67,-0.2318,-0.0421,0.1897,0.136665,30.479,-455.152739,-455.14433,-455.143385,-455.187138,9
50636,N=C1COCC(O1)C=O,0.5031,67.35,-0.2638,-0.0493,0.2145,0.123659,29.528,-475.027,-475.018715,-475.017771,-475.061019,9
50637,N=C1OCCC(O1)C=O,3.6024,66.48,-0.255,-0.0467,0.2083,0.124289,29.121,-475.039274,-475.031144,-475.0302,-475.073619,9
50638,O=CC1CC(=O)CCN1,0.644,74.23,-0.2374,-0.0371,0.2003,0.148178,31.123,-439.115428,-439.107063,-439.106119,-439.148856,9
50639,O=CC1CC(=O)CCO1,3.0702,69.49,-0.2489,-0.0403,0.2085,0.134954,30.341,-458.993281,-458.984911,-458.983967,-459.027131,9
50640,O=CC1CC(=O)OCO1,3.6747,62.03,-0.2713,-0.0517,0.2197,0.111653,28.466,-494.936392,-494.9283,-494.927356,-494.970179,9
50641,O=CC1CCCC(=O)C1,1.0517,76.6,-0.2425,-0.0299,0.2126,0.15935,31.684,-423.077235,-423.068684,-423.067739,-423.111061,9
50642,O=CC1CCCC(=O)N1,5.0683,73.69,-0.2415,-0.0409,0.2006,0.148641,30.959,-439.146137,-439.137792,-439.136847,-439.179652,9
50643,O=CC1CCCC(=O)O1,3.0592,69.19,-0.2626,-0.0437,0.219,0.13538,30.227,-459.016418,-459.007989,-459.007045,-459.050696,9
50644,O=CC1CCNC(=O)C1,2.5843,73.52,-0.2432,-0.0312,0.2121,0.148899,30.92,-439.144803,-439.136371,-439.135427,-439.178506,9
50645,O=CC1CCNC(=O)N1,5.6938,70.2,-0.2431,-0.0413,0.2018,0.137352,30.759,-455.205704,-455.197253,-455.196309,-455.239472,9
50646,O=CC1CCNC(=O)O1,3.9151,65.97,-0.2614,-0.0443,0.2171,0.124709,29.53,-475.078208,-475.069911,-475.068967,-475.112124,9
50647,O=CC1CCOC(=O)C1,2.5713,69.47,-0.26,-0.0391,0.2208,0.135915,29.962,-459.015318,-459.006997,-459.006052,-459.049095,9
50648,O=CC1CCOC(=O)N1,6.1045,66.48,-0.2604,-0.0492,0.2112,0.125213,29.064,-475.078832,-475.070861,-475.069917,-475.111975,9
50649,O=CC1CCOC(=O)O1,3.764,62.47,-0.2757,-0.0529,0.2228,0.111812,28.359,-494.948142,-494.940008,-494.939064,-494.982285,9
50650,O=CC1CNCC(=O)C1,0.7035,73.15,-0.2205,-0.034,0.1865,0.14805,31.144,-439.11083,-439.10233,-439.101386,-439.144694,9
50651,O=CC1CNCC(=O)N1,4.6564,70.39,-0.2248,-0.0453,0.1795,0.137449,30.373,-455.180778,-455.172541,-455.171597,-455.214151,9
50652,O=CC1CNCC(=O)O1,2.3371,65.98,-0.2381,-0.0478,0.1903,0.124165,29.644,-475.050961,-475.042635,-475.041691,-475.085054,9
50653,O=CC1COCC(=O)C1,0.5919,69.47,-0.2404,-0.0382,0.2022,0.135114,30.288,-458.987715,-458.979341,-458.978397,-459.021456,9
50654,O=CC1COCC(=O)N1,4.0168,66.73,-0.2453,-0.0509,0.1944,0.124565,29.477,-475.058226,-475.050131,-475.049187,-475.09145,9
50655,O=CC1COCC(=O)O1,1.5842,62.35,-0.2631,-0.0533,0.2098,0.111392,28.665,-494.928171,-494.92002,-494.919076,-494.962042,9
50656,O=CC1OCCC(=O)O1,3.9563,62.93,-0.2701,-0.0516,0.2185,0.1115,28.664,-494.934342,-494.926189,-494.925245,-494.968384,9
50657,C1CC(=O)CN(C1)C=O,5.2059,74.25,-0.2367,-0.0284,0.2083,0.148776,30.537,-439.141685,-439.13342,-439.132476,-439.175327,9
50658,C1CN(CC(=O)N1)C=O,5.7361,71.34,-0.2425,0.0176,0.2601,0.138287,29.792,-455.209961,-455.201818,-455.200874,-455.243436,9
50659,C1COC(=O)CN1C=O,4.9553,67.44,-0.2569,-0.0025,0.2544,0.125309,28.777,-475.080233,-475.072191,-475.071247,-475.113888,9
50660,O=CC1CCCC11CC1,2.9425,82.84,-0.2423,-0.0158,0.2265,0.183109,32.954,-387.104097,-387.095463,-387.094519,-387.138295,9
50661,O=CC1CCCC11CN1,2.0881,79.81,-0.2429,-0.023,0.2199,0.17202,31.993,-403.146634,-403.138195,-403.13725,-403.180516,9
50662,O=CC1CCCC11CO1,3.2848,76.02,-0.2503,-0.0238,0.2265,0.158965,31.392,-423.029597,-423.021196,-423.020252,-423.06357,9
50663,O=CC1CCOC11CC1,2.3926,76.32,-0.2392,-0.0212,0.218,0.158949,31.525,-423.02508,-423.016647,-423.015703,-423.059105,9
50664,O=CC1COCC11CC1,2.4111,75.56,-0.2445,-0.021,0.2235,0.159207,31.311,-423.020849,-423.012417,-423.011473,-423.054817,9
50665,O=CC1COCC11CN1,1.026,72.44,-0.2473,-0.0277,0.2196,0.147957,30.432,-439.062492,-439.054205,-439.053261,-439.09641,9
50666,O=CC1COCC11CO1,1.5655,68.49,-0.2539,-0.0319,0.222,0.13494,29.814,-458.944781,-458.936537,-458.935593,-458.978719,9
50667,O=CC1OCCC11CC1,3.2145,75.4,-0.236,-0.0233,0.2126,0.158971,31.389,-423.020511,-423.012036,-423.011092,-423.054231,9
50668,O=CC1OCCC11CN1,2.4566,72.45,-0.2404,-0.0299,0.2105,0.147644,30.498,-439.061806,-439.053452,-439.052508,-439.095669,9
50669,O=CC1OCCC11CO1,2.693,67.57,-0.2492,-0.0388,0.2104,0.134719,29.934,-458.946453,-458.938288,-458.937344,-458.979995,9
50670,O=CC1OCOC11CC1,2.4728,68.26,-0.2493,-0.0331,0.2162,0.134783,29.855,-458.942267,-458.934118,-458.933174,-458.976214,9
50671,C1CC2(CC2)N(C1)C=O,4.1585,80.52,-0.2248,0.0271,0.2519,0.172427,31.928,-403.172944,-403.164611,-403.163666,-403.20624,9
50672,O=CC1CCCC1C#C,2.9213,80.96,-0.2432,-0.0207,0.2225,0.158737,33.158,-385.88061,-385.871557,-385.870613,-385.915247,9
50673,O=CC1CCCC1C#N,4.1426,75.88,-0.2593,-0.0351,0.2242,0.148369,31.127,-401.98805,-401.979289,-401.978345,-402.022833,9
50674,O=CC1CCNC1C#N,4.5376,72.75,-0.255,-0.0384,0.2166,0.137021,30.519,-418.023268,-418.014643,-418.013698,-418.057857,9
50675,O=CC1CCOC1C#C,2.3175,73.92,-0.2524,-0.0296,0.2228,0.134656,31.523,-421.798064,-421.789207,-421.788263,-421.832995,9
50676,O=CC1CCOC1C#N,3.5214,69.09,-0.2687,-0.0459,0.2228,0.124117,29.652,-437.903219,-437.894624,-437.89368,-437.938077,9
50677,O=CC1COCC1C#C,2.5828,74.27,-0.2474,-0.0232,0.2242,0.134671,31.499,-421.796506,-421.78773,-421.786786,-421.831241,9
50678,O=CC1COCC1C#N,3.8417,69.52,-0.2691,-0.0443,0.2248,0.124448,29.388,-437.90295,-437.894544,-437.8936,-437.937247,9
50679,O=CC1NCCC1C#N,5.1899,72.73,-0.2429,-0.0358,0.2071,0.136743,30.714,-418.026078,-418.017371,-418.016427,-418.060718,9
50680,O=CC1OCCC1C#C,3.5223,74.31,-0.246,-0.028,0.218,0.134211,31.813,-421.798753,-421.789864,-421.78892,-421.833648,9
50681,O=CC1OCCC1C#N,4.658,68.87,-0.2641,-0.0435,0.2206,0.123944,29.671,-437.905397,-437.896868,-437.895923,-437.939841,9
50682,O=CC1OCOC1C#C,2.2996,66.33,-0.2543,-0.0337,0.2206,0.110695,29.701,-457.717504,-457.709142,-457.708198,-457.751518,9
50683,O=CC1OCOC1C#N,3.3867,61.49,-0.2711,-0.0522,0.2189,0.100229,27.805,-473.820678,-473.812625,-473.811681,-473.854541,9
50684,O=CN1CCCC1C#C,4.095,79.3,-0.2405,0.0263,0.2668,0.147985,32.012,-401.950716,-401.941986,-401.941042,-401.984795,9
50685,O=CN1CCCC1C#N,5.0502,74.23,-0.2612,0.0073,0.2685,0.137618,30.01,-418.055754,-418.047361,-418.046417,-418.089727,9
50686,O=CC1CCCC1C=O,4.3769,76.94,-0.2518,-0.0366,0.2152,0.158561,32.023,-423.055706,-423.046714,-423.04577,-423.091279,9
50687,O=CC1CCCN1C=O,5.4458,73.62,-0.2414,-0.0387,0.2027,0.14804,30.635,-439.130339,-439.121753,-439.120809,-439.16449,9
50688,O=CC1CCOC1C=O,3.3424,69.06,-0.2486,-0.0436,0.205,0.134408,30.468,-458.976646,-458.967857,-458.966913,-459.011641,9
50689,O=CC1COCC1C=O,3.0264,69.13,-0.2574,-0.0506,0.2068,0.134618,30.206,-458.974562,-458.965868,-458.964923,-459.009759,9
50690,O=CC1OCOC1C=O,2.6446,61.15,-0.2537,-0.0554,0.1983,0.110513,28.682,-494.895937,-494.887552,-494.886607,-494.930375,9
50691,O=CC1CCCC2CC12,3.0134,82.35,-0.2384,-0.0167,0.2218,0.184326,32.2,-387.105249,-387.096902,-387.095958,-387.138733,9
50692,O=CC1CCCC2CN12,2.557,78.41,-0.2335,-0.023,0.2105,0.172206,31.355,-403.1398,-403.131645,-403.130701,-403.172843,9
50693,O=CC1CCCC2NC12,3.3079,79.18,-0.2332,-0.0172,0.216,0.173111,31.31,-403.150539,-403.14235,-403.141406,-403.183882,9
50694,O=CC1CCCC2OC12,3.2151,75.39,-0.2457,-0.0247,0.221,0.160189,30.599,-423.034576,-423.026445,-423.025501,-423.067962,9
50695,O=CC1CCCN2CC12,1.4695,79.11,-0.2248,-0.0212,0.2036,0.172344,31.248,-403.138872,-403.130714,-403.12977,-403.171984,9
50696,O=CC1CCOC2CC12,1.6232,75.68,-0.2441,-0.0231,0.221,0.160105,30.715,-423.021421,-423.013343,-423.012399,-423.054679,9
50697,O=CC1COCC2CC12,2.7416,74.58,-0.243,-0.0227,0.2203,0.160332,30.478,-423.021363,-423.013349,-423.012405,-423.054373,9
50698,O=CC1COCC2CN12,2.3407,71.35,-0.2346,-0.0317,0.203,0.148224,29.742,-439.05327,-439.045359,-439.044415,-439.086163,9
50699,O=CC1COCC2NC12,3.5414,72.28,-0.2377,-0.0268,0.2109,0.149134,29.709,-439.064605,-439.05667,-439.055726,-439.097835,9
50700,O=CC1COCC2OC12,3.1507,67.9,-0.2507,-0.0303,0.2203,0.135983,28.959,-458.948677,-458.94088,-458.939935,-458.981508,9
50701,O=CC1NCCN2CC12,1.5318,76.44,-0.2237,-0.0263,0.1974,0.1609,30.529,-419.178198,-419.170252,-419.169308,-419.210887,9
50702,O=CC1OCCC2CC12,3.0362,75.08,-0.2461,-0.0247,0.2214,0.159846,30.736,-423.024507,-423.016287,-423.015343,-423.058604,9
50703,O=CC1OCCC2NC12,3.4243,71.78,-0.2427,-0.024,0.2188,0.148494,29.866,-439.066645,-439.058649,-439.057704,-439.099936,9
50704,O=CC1OCCC2OC12,3.8292,68.19,-0.2561,-0.0311,0.225,0.135642,29.121,-458.949874,-458.941981,-458.941037,-458.982991,9
50705,O=CC1OCCN2CC12,2.4649,72.87,-0.2308,-0.0243,0.2066,0.148213,29.592,-439.053632,-439.045785,-439.04484,-439.086403,9
50706,O=CC1OCOC2CC12,1.8246,68.08,-0.254,-0.0328,0.2212,0.135858,29.148,-458.946008,-458.93813,-458.937185,-458.97932,9
50707,O=CN1CCCC2CC12,3.9847,80.67,-0.224,0.0312,0.2552,0.17371,31.038,-403.173462,-403.165476,-403.164532,-403.206391,9
50708,O=CN1CCOC2CC12,2.9623,73.79,-0.2308,0.0221,0.2529,0.149192,29.66,-439.088771,-439.080945,-439.080001,-439.121865,9
50709,O=CC1CC=CCCO1,2.8166,77.81,-0.2425,-0.0279,0.2146,0.159105,31.728,-423.03585,-423.027313,-423.026369,-423.069536,9
50710,O=CC1CCCC=CC1,2.8482,85.04,-0.2377,-0.0198,0.218,0.183375,33.268,-387.114151,-387.105251,-387.104307,-387.148534,9
50711,O=CC1CCCN=CO1,0.7582,74.12,-0.2487,-0.0383,0.2103,0.147722,30.691,-439.098154,-439.089718,-439.088774,-439.131995,9
50712,O=CC1CCOC=NC1,2.5943,75.01,-0.2432,-0.0301,0.2131,0.148087,30.649,-439.094777,-439.086207,-439.085262,-439.129308,9
50713,O=CC1CN=COCO1,2.6117,67.23,-0.2492,-0.0404,0.2088,0.124145,28.922,-475.022417,-475.014302,-475.013358,-475.055967,9
50714,O=CC1COCC=CC1,2.8112,78.02,-0.244,-0.0258,0.2182,0.15931,31.527,-423.030789,-423.022212,-423.021268,-423.064772,9
50715,O=CC1OCCN=CO1,2.1071,68.02,-0.2589,-0.0421,0.2169,0.123857,29.123,-475.020308,-475.012132,-475.011188,-475.054045,9
50716,C1CC=CCN(C1)C=O,3.9901,82.14,-0.2383,0.0068,0.2451,0.173338,31.694,-403.184184,-403.175805,-403.174861,-403.217869,9
50717,N=C1CCCCN1C=O,5.0675,78.07,-0.245,-0.0186,0.2264,0.16213,30.893,-419.256343,-419.248228,-419.247284,-419.289274,9
50718,N=C1CNCCN1C=O,4.7799,75.44,-0.2264,-0.0168,0.2097,0.150351,30.455,-435.283616,-435.27548,-435.274536,-435.316702,9
50719,N=C1COCCN1C=O,4.3423,72.03,-0.2393,-0.0219,0.2174,0.137469,29.599,-455.161122,-455.153094,-455.15215,-455.194216,9
50720,N=C1NCCCN1C=O,6.4183,76.18,-0.2251,0.0054,0.2305,0.150376,30.68,-435.300219,-435.29202,-435.291076,-435.333436,9
50721,N=C1OCCCC1C=O,3.6378,73.62,-0.2488,-0.0199,0.2289,0.148405,30.726,-439.114553,-439.106169,-439.105224,-439.148609,9
50722,N=C1OCCCN1C=O,6.2459,72.31,-0.2452,-0.0058,0.2394,0.137569,29.596,-455.176564,-455.168514,-455.16757,-455.209801,9
50723,N=C1OCCNC1C=O,3.5939,70.92,-0.2408,-0.0264,0.2144,0.136925,30.08,-455.151183,-455.143036,-455.142092,-455.184434,9
50724,N=C1OCCOC1C=O,3.8605,67.63,-0.2534,-0.0257,0.2277,0.124006,29.28,-475.025007,-475.016861,-475.015917,-475.058902,9
50725,N=C1OCOCC1C=O,2.6418,66.66,-0.2631,-0.0374,0.2258,0.124819,28.814,-475.035866,-475.027882,-475.026938,-475.069291,9
50726,N=CN1CCCCC1=O,2.388,79.23,-0.2472,-0.0134,0.2338,0.162323,31.047,-419.266557,-419.258358,-419.257414,-419.299614,9
50727,N=CN1CCCNC1=O,3.4335,76.21,-0.2388,0.0134,0.2521,0.151337,30.609,-435.329074,-435.320877,-435.319933,-435.362239,9
50728,N=CN1CCCOC1=N,2.8442,77.0,-0.2263,0.0088,0.2351,0.150617,30.431,-435.293005,-435.284841,-435.283897,-435.326448,9
50729,N=CN1CCCOC1=O,3.355,71.9,-0.2533,-0.0013,0.252,0.138723,29.267,-455.200782,-455.192884,-455.19194,-455.233647,9
50730,N=CN1CCNCC1=O,1.6927,75.35,-0.2272,-0.0171,0.2101,0.151054,30.427,-435.302113,-435.294019,-435.293075,-435.335057,9
50731,N=CN1CCOCC1=O,1.5382,72.22,-0.2499,-0.0217,0.2282,0.138174,29.535,-455.180337,-455.172376,-455.171432,-455.213168,9
50732,O=CC1CCCCC1=O,3.8734,75.51,-0.2423,-0.0274,0.2149,0.15946,31.646,-423.076402,-423.067872,-423.066928,-423.110215,9
50733,O=CC1CCCNC1=O,4.3137,72.89,-0.2424,-0.0219,0.2205,0.149078,30.852,-439.145718,-439.137362,-439.136418,-439.179366,9
50734,O=CC1CCCOC1=O,3.8831,68.98,-0.2581,-0.0323,0.2258,0.136131,29.84,-459.016135,-459.007896,-459.006952,-459.05003,9
50735,O=C[C-]1CC[NH2+]CC1=O,12.4786,81.99,-0.172,-0.0109,0.1612,0.149489,30.963,-439.055296,-439.046972,-439.046028,-439.088584,9
50736,O=CC1CCOCC1=O,2.9086,69.0,-0.2408,-0.0374,0.2034,0.135135,30.229,-458.988176,-458.979818,-458.978874,-459.022238,9
50737,O=CC1COCCC1=O,2.8245,68.67,-0.249,-0.0348,0.2143,0.135535,30.078,-458.991325,-458.983038,-458.982094,-459.025001,9
50738,O=CC1COCOC1=O,2.3534,61.55,-0.2674,-0.0425,0.2249,0.112508,28.069,-494.936157,-494.928255,-494.927311,-494.969587,9
50739,O=CC1NCCCC1=O,3.7307,72.93,-0.231,-0.0294,0.2016,0.147781,31.099,-439.112806,-439.104427,-439.103482,-439.146271,9
50740,O=CC1NCCNC1=O,4.3697,70.22,-0.2368,-0.0257,0.211,0.137494,30.256,-455.182209,-455.174055,-455.173111,-455.21531,9
50741,O=CC1NCCOC1=O,4.0694,66.31,-0.2482,-0.0352,0.213,0.124569,29.245,-475.052284,-475.044254,-475.04331,-475.085434,9
50742,O=CC1OCCCC1=O,4.8797,69.37,-0.2417,-0.0349,0.2069,0.134849,30.479,-458.986591,-458.978114,-458.977169,-459.02064,9
50743,O=CC1OCCNC1=O,4.6248,66.71,-0.247,-0.0269,0.2201,0.12462,29.468,-475.056315,-475.048191,-475.047247,-475.089692,9
50744,O=CC1OCCOC1=O,3.6196,62.89,-0.2635,-0.0389,0.2246,0.111859,28.318,-494.926437,-494.9185,-494.917555,-494.959811,9
50745,C1CCN(C(=O)C1)C=O,6.0584,74.12,-0.2404,-0.0278,0.2126,0.148996,30.459,-439.149899,-439.141625,-439.140681,-439.183459,9
50746,C1CNC(=O)N(C1)C=O,7.0003,71.4,-0.2409,-0.0032,0.2378,0.138164,29.857,-455.212713,-455.204488,-455.203544,-455.24633,9
50747,C1CN(C(=O)OC1)C=O,7.2648,67.35,-0.2552,-0.0186,0.2366,0.125356,28.686,-475.083473,-475.075446,-475.074502,-475.11721,9
50748,C1CN(C(=O)CN1)C=O,5.5627,70.45,-0.2267,-0.0312,0.1955,0.137657,29.891,-455.1853,-455.177094,-455.17615,-455.218874,9
50749,C1COCC(=O)N1C=O,5.2054,67.15,-0.2436,-0.0364,0.2072,0.12484,28.967,-475.063539,-475.055476,-475.054532,-475.09694,9
50750,O=CC1CCCCC=C1,2.8451,85.05,-0.2445,-0.023,0.2215,0.183347,33.224,-387.113958,-387.105076,-387.104132,-387.148712,9
50751,O=CC1CCCOC=N1,2.863,74.22,-0.2448,-0.0235,0.2213,0.147972,30.592,-439.100125,-439.091775,-439.090831,-439.133872,9
50752,O=CC1CCOCC=C1,2.2174,79.28,-0.2464,-0.0255,0.2209,0.159417,31.545,-423.029283,-423.020661,-423.019716,-423.0639,9
50753,O=CC1COCCC=C1,3.3318,78.67,-0.2332,-0.03,0.2032,0.159911,31.377,-423.032133,-423.023668,-423.022724,-423.065896,9
50754,O=CC1COCOC=N1,2.1557,66.85,-0.2514,-0.0324,0.219,0.124405,28.774,-475.023872,-475.01587,-475.014926,-475.057321,9
50755,O=CC1OCCCC=C1,3.1618,78.38,-0.2458,-0.0279,0.2178,0.15915,31.604,-423.033475,-423.025027,-423.024083,-423.06712,9
50756,O=CC1OCOCC=C1,2.5424,71.45,-0.2509,-0.0333,0.2176,0.13531,29.887,-458.956044,-458.947839,-458.946895,-458.989655,9
50757,C1CCN(C=CC1)C=O,3.8738,85.27,-0.2188,-0.0011,0.2177,0.173639,31.621,-403.190588,-403.182309,-403.181365,-403.223811,9
50758,C1COCC=CN1C=O,2.6258,78.63,-0.2234,-0.0087,0.2147,0.149533,30.077,-439.106809,-439.098784,-439.09784,-439.139781,9
50759,C1CCCC(CC1)C=O,2.9774,86.05,-0.2418,-0.0146,0.2273,0.207364,34.686,-388.319621,-388.310402,-388.309458,-388.354197,9
50760,O=CC1CCCCCO1,2.9851,78.99,-0.2502,-0.0259,0.2243,0.183002,33.217,-424.241184,-424.232298,-424.231353,-424.275217,9
50761,O=CC1CCCCOC1,2.7878,78.88,-0.241,-0.0242,0.2168,0.183573,32.905,-424.239206,-424.230393,-424.229448,-424.273193,9
50762,O=CC1CCCOCC1,2.2842,79.8,-0.2441,-0.0196,0.2246,0.183506,33.046,-424.239963,-424.231099,-424.230155,-424.274089,9
50763,O=CC1CCCOCO1,2.642,71.96,-0.2559,-0.0302,0.2257,0.159336,31.444,-460.166786,-460.158202,-460.157258,-460.200652,9
50764,O=CC1CCOCCO1,2.2401,72.43,-0.2526,-0.0295,0.2231,0.159099,31.582,-460.159892,-460.151358,-460.150414,-460.193436,9
50765,O=CC1CCOCOC1,0.8377,71.92,-0.2571,-0.0314,0.2258,0.159741,31.199,-460.164703,-460.156223,-460.155279,-460.198399,9
50766,O=CC1COCCCO1,3.0695,72.4,-0.2461,-0.0312,0.215,0.15901,31.699,-460.15878,-460.150132,-460.149187,-460.192618,9
50767,C1COCC(CO1)C=O,1.9294,72.41,-0.2438,-0.0316,0.2122,0.159512,31.329,-460.15455,-460.146052,-460.145108,-460.188201,9
50768,C1CCOC(OC1)C=O,3.95,72.81,-0.2502,-0.0254,0.2248,0.159175,31.693,-460.165269,-460.156603,-460.155658,-460.199227,9
50769,C1CCCN(CC1)C=O,3.963,83.37,-0.2352,0.032,0.2672,0.197204,33.207,-404.393922,-404.385235,-404.384291,-404.427833,9
50770,C1CN(CCOC1)C=O,3.3606,76.44,-0.2399,0.0267,0.2666,0.17333,31.585,-440.310981,-440.302586,-440.301642,-440.344479,9
50771,C#CC#CC#CCC=O,1.7542,108.87,-0.2408,-0.0607,0.1801,0.08542,32.1,-382.225308,-382.215871,-382.214927,-382.260974,9
50772,C(C=O)C#CC#CC#N,4.0763,99.0,-0.2704,-0.0857,0.1847,0.075297,29.761,-398.32244,-398.313423,-398.312479,-398.357941,9
50773,C(C=O)C#CC#CC=O,2.6986,93.95,-0.2641,-0.0904,0.1736,0.085231,30.909,-419.388363,-419.378672,-419.377728,-419.425873,9
50774,C#CC(=O)C#CCC=O,2.6765,79.22,-0.2702,-0.0886,0.1817,0.084612,31.582,-419.374527,-419.364932,-419.363988,-419.412011,9
50775,C(C=O)C#CC(=O)C#N,3.3753,74.59,-0.2858,-0.1171,0.1688,0.073971,29.794,-435.472971,-435.463693,-435.462749,-435.509934,9
50776,C(C=O)C#CC(=O)C=O,1.4084,72.46,-0.2679,-0.1134,0.1545,0.084485,30.68,-456.55086,-456.541268,-456.540324,-456.588288,9
50777,C1CC(C1)C#CCC=O,2.8863,87.76,-0.2432,-0.0263,0.217,0.157604,33.495,-385.862962,-385.853304,-385.852359,-385.900472,9
50778,O=CCC#CC1CCO1,2.3585,80.03,-0.2527,-0.0318,0.2209,0.133582,31.781,-421.780294,-421.770756,-421.769812,-421.817982,9
50779,C1C(CO1)C#CCC=O,1.5661,79.52,-0.2519,-0.0326,0.2193,0.133673,31.727,-421.779241,-421.769704,-421.768759,-421.818144,9
50780,C1CC1CC#CCC=O,2.8536,86.51,-0.2453,-0.0265,0.2188,0.156749,34.53,-385.858587,-385.848551,-385.847607,-385.896614,9
50781,O=CCC#CCC1CN1,2.8869,82.51,-0.2485,-0.029,0.2196,0.145526,33.526,-401.898025,-401.888143,-401.887199,-401.936763,9
50782,O=CCC#CCC1CO1,3.5553,79.24,-0.2486,-0.0279,0.2207,0.132681,32.816,-421.78007,-421.77027,-421.769326,-421.818373,9
50783,C1CN1CC#CCC=O,1.7544,82.03,-0.242,-0.033,0.209,0.145075,33.472,-401.890115,-401.880316,-401.879371,-401.92795,9
50784,C#CCCC#CCC=O,2.1797,86.02,-0.2505,-0.0305,0.22,0.131707,35.166,-384.63947,-384.628984,-384.62804,-384.67845,9
50785,C(CC#N)C#CCC=O,2.362,80.61,-0.261,-0.0383,0.2227,0.121446,33.089,-400.746724,-400.736605,-400.735661,-400.7855,9
50786,C#CC#CC(=N)NC=O,5.4962,88.83,-0.2567,-0.074,0.1827,0.087402,31.384,-415.572194,-415.563113,-415.562169,-415.607272,9
50787,C(=O)NC(=N)C#CC#N,2.3312,80.52,-0.2732,-0.0995,0.1738,0.077031,29.272,-431.667812,-431.659078,-431.658134,-431.702768,9
50788,N=C(OC=O)C#CC#C,4.5234,84.57,-0.2754,-0.0843,0.1911,0.074513,30.363,-435.450104,-435.441169,-435.440225,-435.485053,9
50789,N=C(OC=O)C#CC#N,2.8189,76.03,-0.3045,-0.11,0.1945,0.064127,28.268,-451.544503,-451.53591,-451.534966,-451.579341,9
50790,C#CC#CC(=O)NC=N,5.2819,89.85,-0.2551,-0.0728,0.1823,0.087313,31.6,-415.570471,-415.561278,-415.560333,-415.605492,9
50791,C(=N)NC(=O)C#CC#N,5.4536,81.26,-0.2744,-0.0978,0.1767,0.077076,29.392,-431.666184,-431.657379,-431.656435,-431.701013,9
50792,N=COC(=O)C#CC#C,1.3626,85.58,-0.2761,-0.0879,0.1882,0.074743,30.265,-435.449825,-435.440919,-435.439975,-435.484614,9
50793,N=COC(=O)C#CC#N,3.5996,76.71,-0.305,-0.1132,0.1918,0.064396,28.154,-451.543763,-451.535213,-451.534268,-451.578412,9
50794,C#CC#CC(=O)NC=O,6.0767,83.91,-0.2661,-0.0856,0.1804,0.074843,30.544,-435.469396,-435.460386,-435.459441,-435.504328,9
50795,C(=O)NC(=O)C#CC#N,4.1478,75.29,-0.285,-0.1108,0.1742,0.064567,28.38,-451.563782,-451.55515,-451.554206,-451.598525,9
50796,C(=O)C#CC(=N)NC=O,2.4002,77.05,-0.2655,-0.1058,0.1597,0.087191,30.269,-452.735515,-452.726153,-452.725208,-452.772534,9
50797,N=C(OC=O)C#CC=O,2.0919,72.03,-0.294,-0.1016,0.1924,0.074235,29.318,-472.612743,-472.60352,-472.602576,-472.649445,9
50798,C(=O)C#CC(=O)NC=N,4.2633,77.27,-0.2661,-0.0918,0.1743,0.08718,30.436,-452.734014,-452.724583,-452.723639,-452.770607,9
50799,N=COC(=O)C#CC=O,2.4153,72.64,-0.2928,-0.0906,0.2021,0.074498,29.221,-472.612679,-472.603528,-472.602584,-472.648694,9
50800,C(=O)C#CC(=O)NC=O,4.1296,71.49,-0.2763,-0.0994,0.177,0.074675,29.426,-472.632275,-472.62303,-472.622086,-472.668622,9
50801,C#CC(=O)C(=N)NC=O,3.9909,70.35,-0.2567,-0.1084,0.1484,0.087208,30.504,-452.741386,-452.732544,-452.7316,-452.77591,9
50802,N=C(OC=O)C(=O)C#C,5.3664,65.41,-0.2811,-0.1118,0.1694,0.073947,29.846,-472.611068,-472.602162,-472.601218,-472.646076,9
50803,N=C(OC=O)C(=O)C#N,1.8298,60.3,-0.3036,-0.1412,0.1624,0.063044,28.257,-488.706636,-488.697953,-488.697009,-488.741602,9
50804,C#CC(=O)C(=N)NC=N,3.4426,77.17,-0.2469,-0.1033,0.1436,0.099893,31.572,-432.851902,-432.842912,-432.841968,-432.886315,9
50805,C(=N)NC(=N)C(=O)C#N,1.4843,71.9,-0.2651,-0.1322,0.1329,0.089023,29.963,-448.947963,-448.939214,-448.93827,-448.982281,9
50806,C#CC(=O)C(=O)NC=N,2.136,71.12,-0.2517,-0.1031,0.1486,0.087182,30.74,-452.739434,-452.730448,-452.729504,-452.774092,9
50807,N=COC(=O)C(=O)C#C,3.1777,66.68,-0.2789,-0.1114,0.1675,0.074028,29.896,-472.609845,-472.600883,-472.599939,-472.645103,9
50808,N=COC(=O)C(=O)C#N,3.4072,61.26,-0.3047,-0.1414,0.1633,0.06328,28.223,-488.705545,-488.696863,-488.695919,-488.740533,9
50809,C#CC(=O)C(=O)NC=O,3.1727,65.77,-0.2633,-0.114,0.1493,0.074671,29.75,-472.63764,-472.62882,-472.627876,-472.672204,9
50810,C(=O)C(=O)C(=N)NC=O,4.414,63.81,-0.2537,-0.1376,0.1161,0.087309,29.533,-489.911616,-489.902818,-489.901874,-489.946455,9
50811,N=C(OC=O)C(=O)C=O,2.5838,58.97,-0.2751,-0.1302,0.1449,0.073666,29.066,-509.783256,-509.774289,-509.773345,-509.818703,9
50812,C(=O)C(=O)C(=N)NC=N,3.5628,69.17,-0.2443,-0.1286,0.1156,0.099735,30.593,-470.011412,-470.002436,-470.001492,-470.046295,9
50813,C(=O)C(=O)C(=O)NC=N,3.6746,64.22,-0.2496,-0.1288,0.1208,0.087081,29.844,-489.907892,-489.898834,-489.89789,-489.943283,9
50814,N=COC(=O)C(=O)C=O,3.9602,60.11,-0.2657,-0.1364,0.1293,0.073679,29.125,-509.777783,-509.768676,-509.767732,-509.814372,9
50815,C(=O)C(=O)C(=O)NC=O,2.4149,58.87,-0.2604,-0.1394,0.121,0.074528,28.899,-509.805309,-509.796412,-509.795467,-509.840566,9
50816,C1CC(C1)C(=N)NC=O,0.8251,79.1,-0.2588,-0.0176,0.2412,0.160739,32.147,-419.232224,-419.223496,-419.222552,-419.266241,9
50817,N=C(NC=O)C1CCO1,5.8086,72.15,-0.2419,-0.0201,0.2218,0.136325,30.532,-455.14639,-455.137647,-455.136703,-455.18163,9
50818,C1C(CO1)C(=N)NC=O,2.1043,71.46,-0.2534,-0.0273,0.2262,0.136709,30.394,-455.148356,-455.139725,-455.138781,-455.182866,9
50819,N=C(OC=O)C1CCC1,4.3606,75.06,-0.2679,-0.0225,0.2455,0.146998,31.654,-439.104874,-439.095869,-439.094925,-439.140188,9
50820,N=C(OC=O)C1CCO1,3.7028,67.33,-0.2695,-0.027,0.2425,0.123313,29.823,-475.027384,-475.018614,-475.01767,-475.062534,9
50821,N=C(OC=O)C1COC1,2.7241,67.19,-0.2665,-0.0372,0.2293,0.123249,29.724,-475.019036,-475.010159,-475.009214,-475.05616,9
50822,C1CC(C1)C(=O)NC=N,1.697,82.08,-0.2553,-0.0204,0.2349,0.160548,32.443,-419.238232,-419.229224,-419.22828,-419.27365,9
50823,N=CNC(=O)C1CCO1,2.2312,73.33,-0.2505,-0.0208,0.2297,0.136833,30.55,-455.160888,-455.152199,-455.151255,-455.195554,9
50824,C1C(CO1)C(=O)NC=N,1.9637,74.21,-0.2549,-0.0302,0.2247,0.136718,30.641,-455.15353,-455.144702,-455.143757,-455.189279,9
50825,C1CN(C1)C(=O)NC=N,3.339,79.01,-0.2423,0.0072,0.2495,0.149032,31.743,-435.295204,-435.286153,-435.285208,-435.329984,9
50826,N=COC(=O)C1CCC1,1.3343,76.59,-0.2727,-0.0253,0.2474,0.147466,31.493,-439.109075,-439.100135,-439.099191,-439.144242,9
50827,N=COC(=O)C1CCN1,1.202,72.01,-0.2385,-0.0288,0.2097,0.136128,30.679,-455.148516,-455.139702,-455.138758,-455.183408,9
50828,N=COC(=O)C1CCO1,2.1466,68.78,-0.259,-0.0372,0.2218,0.123335,29.851,-475.023598,-475.014766,-475.013822,-475.059466,9
50829,N=COC(=O)C1COC1,0.9447,68.57,-0.2602,-0.0335,0.2267,0.123443,29.728,-475.024246,-475.01543,-475.014486,-475.059778,9
50830,N=COC(=O)N1CCC1,2.7995,74.31,-0.251,0.006,0.257,0.136096,30.658,-455.169678,-455.160575,-455.159631,-455.206572,9
50831,C1CC(C1)C(=O)CC=O,2.7107,77.68,-0.2456,-0.0367,0.209,0.157245,32.902,-423.042277,-423.032841,-423.031897,-423.078983,9
50832,O=C[CH-]C(=O)C1CC[NH2+]1,7.1553,81.27,-0.2237,-0.0332,0.1905,0.148114,31.433,-439.082493,-439.07385,-439.072906,-439.116529,9
50833,O=CCC(=O)C1CCO1,2.2891,70.03,-0.2464,-0.044,0.2024,0.133364,31.14,-458.958306,-458.949108,-458.948164,-458.994721,9
50834,C1C(CO1)C(=O)CC=O,3.0998,69.99,-0.2563,-0.0479,0.2083,0.133501,31.006,-458.957327,-458.948134,-458.94719,-458.993929,9
50835,C1CN(C1)C(=O)CC=O,4.3301,75.58,-0.242,-0.0243,0.2178,0.146313,31.901,-439.108109,-439.098654,-439.097709,-439.144923,9
50836,C1CC(C1)C(=O)NC=O,5.564,75.52,-0.2473,-0.031,0.2163,0.147495,31.678,-439.124558,-439.115543,-439.114599,-439.16013,9
50837,O=CNC(=O)C1CCO1,5.3666,67.44,-0.2466,-0.0348,0.2118,0.123971,29.678,-475.048814,-475.040187,-475.039243,-475.08358,9
50838,C1C(CO1)C(=O)NC=O,5.5351,67.97,-0.2563,-0.0435,0.2128,0.123799,29.831,-475.039363,-475.03059,-475.029646,-475.074889,9
50839,C1CN(C1)C(=O)NC=O,6.7021,73.14,-0.2463,-0.0082,0.2382,0.136238,30.826,-455.18193,-455.172971,-455.172027,-455.21691,9
50840,C1CC1CC(=N)NC=O,4.9813,78.75,-0.2478,-0.019,0.2288,0.159699,33.266,-419.228172,-419.218974,-419.21803,-419.263245,9
50841,N=C(CC1CC1)OC=O,1.7823,75.22,-0.2831,-0.0266,0.2565,0.146268,32.585,-439.096823,-439.087598,-439.086653,-439.132319,9
50842,N=C(CC1CN1)NC=O,4.1863,75.07,-0.2512,-0.0232,0.228,0.148923,32.055,-435.26783,-435.258945,-435.258001,-435.302256,9
50843,N=C(CC1CN1)OC=O,2.3636,71.14,-0.2555,-0.0314,0.2241,0.135112,31.585,-455.137128,-455.128103,-455.127159,-455.172321,9
50844,N=C(CC1CO1)NC=O,4.8306,71.64,-0.2494,-0.0201,0.2293,0.136211,31.206,-455.154461,-455.145722,-455.144778,-455.188728,9
50845,N=C(CC1CO1)OC=O,3.8932,68.31,-0.2771,-0.0276,0.2495,0.122575,30.852,-475.018498,-475.009612,-475.008668,-475.05342,9
50846,N=C(CC=O)OC1CC1,4.8145,74.43,-0.2477,-0.016,0.2316,0.145145,33.074,-439.079611,-439.07019,-439.069246,-439.115643,9
50847,C1CN1CC(=N)NC=O,4.8648,75.98,-0.248,-0.0187,0.2293,0.148218,31.943,-435.265049,-435.256137,-435.255193,-435.299703,9
50848,N=C(CN1CC1)OC=O,3.6224,72.63,-0.2571,-0.0256,0.2315,0.134738,31.564,-455.129652,-455.120613,-455.119669,-455.164653,9
50849,C1CC1OC(=N)NC=O,5.346,72.58,-0.2507,-0.0042,0.2465,0.134982,32.106,-455.15237,-455.143312,-455.142368,-455.187552,9
50850,C1CC1CC(=O)NC=N,2.242,80.35,-0.251,-0.0146,0.2364,0.159668,33.503,-419.234717,-419.225426,-419.224481,-419.269943,9
50851,N=CNC(=O)CC1CN1,2.162,76.94,-0.2545,-0.0188,0.2357,0.148648,32.409,-435.273955,-435.264896,-435.263952,-435.308747,9
50852,N=CNC(=O)CC1CO1,2.8419,73.59,-0.2544,-0.017,0.2373,0.135957,31.57,-455.158455,-455.149528,-455.148584,-455.193151,9
50853,C1CN1CC(=O)NC=N,2.6422,77.96,-0.2518,-0.0142,0.2375,0.148047,32.275,-435.270203,-435.261163,-435.260218,-435.305064,9
50854,C1CC1NC(=O)NC=N,2.7657,78.51,-0.2467,0.0074,0.2541,0.148076,33.486,-435.294699,-435.285275,-435.284331,-435.330211,9
50855,C1CC1OC(=O)NC=N,4.0305,73.65,-0.2542,-0.0013,0.253,0.135356,32.085,-455.16256,-455.153409,-455.152465,-455.198006,9
50856,N=COC(=O)CC1CC1,1.195,75.84,-0.2735,-0.0213,0.2523,0.146146,32.724,-439.10609,-439.096707,-439.095763,-439.142131,9
50857,N=COC(=O)CC1CN1,1.6102,71.91,-0.2525,-0.0294,0.223,0.135389,31.53,-455.144418,-455.135314,-455.13437,-455.179977,9
50858,N=COC(=O)CC1CO1,1.8908,68.93,-0.2769,-0.027,0.2499,0.122142,30.987,-475.026856,-475.017729,-475.016784,-475.062738,9
50859,N=COC(=O)CN1CC1,1.5393,73.05,-0.247,-0.0235,0.2235,0.134384,31.632,-455.135844,-455.126698,-455.125753,-455.171233,9
50860,N=COC(=O)NC1CC1,2.2584,73.29,-0.2642,0.0041,0.2683,0.1356,32.051,-455.169999,-455.16087,-455.159926,-455.205168,9
50861,C1CC1CC(=O)CC=O,2.1399,76.91,-0.2461,-0.043,0.2031,0.156777,33.787,-423.03709,-423.027442,-423.026497,-423.0737,9
50862,O=CCC(=O)CC1CN1,3.8282,73.52,-0.2487,-0.0351,0.2136,0.145146,33.017,-439.075778,-439.066159,-439.065215,-439.112563,9
50863,O=CCC(=O)CC1CO1,2.5584,71.0,-0.2532,-0.0406,0.2126,0.13211,32.331,-458.960092,-458.950544,-458.9496,-458.99707,9
50864,C1CN1CC(=O)CC=O,3.6616,75.0,-0.2456,-0.036,0.2096,0.144529,32.934,-439.070277,-439.060694,-439.05975,-439.107085,9
50865,C1CC1NC(=O)CC=O,3.709,74.91,-0.2472,-0.0267,0.2205,0.1457,33.396,-439.108169,-439.098573,-439.097629,-439.144715,9
50866,C1CC1OC(=O)CC=O,3.0638,71.69,-0.2582,-0.0317,0.2264,0.132886,32.158,-458.98511,-458.975752,-458.974808,-459.021693,9
50867,C1CC1CC(=O)NC=O,6.1526,74.96,-0.2445,-0.028,0.2165,0.146741,32.683,-439.121369,-439.112112,-439.111168,-439.156787,9
50868,O=CNC(=O)CC1CN1,5.4325,71.37,-0.2482,-0.0324,0.2158,0.135842,31.552,-455.161139,-455.152146,-455.151202,-455.196044,9
50869,O=CNC(=O)CC1CO1,6.1766,67.99,-0.2467,-0.0301,0.2165,0.12317,30.682,-475.046619,-475.037769,-475.036825,-475.081369,9
50870,C1CN1CC(=O)NC=O,6.2552,72.37,-0.2449,-0.028,0.217,0.135177,31.407,-455.158067,-455.149064,-455.14812,-455.193129,9
50871,C1CC1NC(=O)NC=O,6.1778,72.52,-0.2502,-0.0088,0.2414,0.135363,32.481,-455.181228,-455.171961,-455.171016,-455.216652,9
50872,C1CC1OC(=O)NC=O,4.9083,68.89,-0.264,-0.019,0.245,0.122969,30.99,-475.062854,-475.053915,-475.052971,-475.09812,9
50873,N=C(CC=O)OCC#C,4.4533,74.27,-0.2507,-0.0191,0.2316,0.120275,33.534,-437.853254,-437.843423,-437.842478,-437.889831,9
50874,C(C=O)C(=N)OCC#N,2.4404,69.35,-0.2611,-0.0294,0.2318,0.109829,31.558,-453.956018,-453.94653,-453.945586,-453.992482,9
50875,C#CCCC(=N)NC=O,4.1755,77.62,-0.2541,-0.0251,0.229,0.134371,34.058,-418.009148,-417.999427,-417.998483,-418.044999,9
50876,N=C(CCC#C)OC=O,1.4519,74.01,-0.2687,-0.032,0.2366,0.120916,33.379,-437.878425,-437.868735,-437.867791,-437.914352,9
50877,C(CC(=N)NC=O)C#N,4.1648,72.51,-0.2691,-0.0361,0.233,0.124181,31.919,-434.11763,-434.108311,-434.107366,-434.153191,9
50878,N=C(CCC#N)OC=O,3.2225,68.98,-0.3048,-0.0437,0.2611,0.110683,31.279,-453.985887,-453.976575,-453.975631,-454.021612,9
50879,C#CCOC(=N)NC=O,5.0139,72.19,-0.2544,-0.0083,0.2461,0.110076,32.598,-453.925927,-453.916415,-453.91547,-453.961758,9
50880,C(C#N)OC(=N)NC=O,5.8844,66.12,-0.2648,-0.0199,0.2449,0.099777,30.593,-470.028849,-470.019807,-470.018863,-470.064287,9
50881,C#CCNC(=N)NC=O,2.792,74.7,-0.2311,-0.0171,0.214,0.123435,33.535,-434.062312,-434.052861,-434.051917,-434.098297,9
50882,C(C#N)NC(=N)NC=O,5.3363,69.58,-0.2499,-0.0292,0.2207,0.113164,31.42,-450.169841,-450.160822,-450.159877,-450.205097,9
50883,C#CCCC(=O)NC=N,1.1278,79.99,-0.26,-0.021,0.2391,0.134277,34.307,-418.015612,-418.005724,-418.00478,-418.052118,9
50884,C(CC(=O)NC=N)C#N,5.2123,73.87,-0.2573,-0.0282,0.2291,0.123469,32.455,-434.11073,-434.101012,-434.100068,-434.148147,9
50885,C#CCNC(=O)NC=N,2.3733,77.33,-0.2534,0.0023,0.2557,0.123382,33.928,-434.072041,-434.062303,-434.061359,-434.108083,9
50886,C(C#N)NC(=O)NC=N,3.0511,72.19,-0.2669,-0.0111,0.2558,0.11296,31.928,-450.177654,-450.168281,-450.167337,-450.213408,9
50887,C#CCOC(=O)NC=N,3.8858,71.65,-0.259,-0.0056,0.2535,0.110773,32.377,-453.938921,-453.929437,-453.928493,-453.97575,9
50888,C(C#N)OC(=O)NC=N,4.8445,67.17,-0.2729,-0.02,0.2529,0.100406,30.332,-470.04356,-470.034477,-470.033533,-470.079653,9
50889,N=COC(=O)CCC#C,0.6558,74.81,-0.2701,-0.028,0.242,0.121177,33.327,-437.886512,-437.876733,-437.875789,-437.92277,9
50890,N=COC(=O)CCC#N,3.6533,69.76,-0.2916,-0.04,0.2515,0.110905,31.246,-453.993612,-453.98421,-453.983266,-454.029639,9
50891,N=COC(=O)NCC#C,1.7354,72.22,-0.2713,-0.0008,0.2706,0.110704,32.563,-453.946513,-453.936988,-453.936044,-453.982654,9
50892,N=COC(=O)NCC#N,2.8689,67.06,-0.2883,-0.0141,0.2741,0.100308,30.554,-470.051203,-470.042062,-470.041118,-470.086975,9
50893,C#CCCC(=O)CC=O,2.1104,76.94,-0.2529,-0.0435,0.2094,0.131205,34.642,-421.820195,-421.810041,-421.809097,-421.857579,9
50894,C(CC(=O)CC=O)C#N,2.7939,71.95,-0.2667,-0.0552,0.2114,0.120953,32.549,-437.927734,-437.91795,-437.917006,-437.964974,9
50895,C#CCNC(=O)CC=O,3.3941,74.25,-0.2527,-0.0301,0.2226,0.120888,33.868,-437.886063,-437.876097,-437.875153,-437.923348,9
50896,C(C=O)C(=O)NCC#N,1.5802,69.11,-0.2651,-0.0405,0.2246,0.110558,31.812,-453.991177,-453.981619,-453.980675,-454.027983,9
50897,C#CCOC(=O)CC=O,2.6776,70.34,-0.2618,-0.0353,0.2265,0.108134,32.579,-457.7614,-457.751665,-457.750721,-457.798448,9
50898,C(C=O)C(=O)OCC#N,2.0789,64.5,-0.2728,-0.0452,0.2277,0.097926,30.452,-473.864625,-473.85533,-473.854386,-473.901384,9
50899,C#CCCC(=O)NC=O,5.0772,74.03,-0.2541,-0.0346,0.2195,0.121291,33.5,-437.902238,-437.892377,-437.891433,-437.939031,9
50900,C(CC(=O)NC=O)C#N,3.9753,68.98,-0.2679,-0.0464,0.2215,0.111049,31.412,-454.009792,-454.000312,-453.999368,-454.046294,9
50901,C#CCNC(=O)NC=O,6.0384,71.33,-0.2555,-0.0134,0.2421,0.110536,33.01,-453.958438,-453.948767,-453.947823,-453.994889,9
50902,C(C#N)NC(=O)NC=O,5.8807,66.3,-0.2686,-0.0266,0.242,0.100114,31.043,-470.063779,-470.054464,-470.05352,-470.099923,9
50903,C#CCOC(=O)NC=O,4.605,67.77,-0.2678,-0.0235,0.2443,0.098236,31.39,-473.839197,-473.829859,-473.828914,-473.875113,9
50904,N=COC(C#C)C1CC1,3.3058,81.07,-0.2638,0.0173,0.2811,0.145201,34.276,-401.888908,-401.879281,-401.878337,-401.924543,9
50905,N=COC(C#C)C1CN1,3.4108,76.9,-0.2499,0.0073,0.2572,0.134313,33.099,-417.92928,-417.919893,-417.918949,-417.964578,9
50906,N=COC(C#C)C1CO1,1.891,73.71,-0.2724,0.0106,0.283,0.121109,32.56,-437.807737,-437.798313,-437.797369,-437.843455,9
50907,N=COC(C#N)C1CC1,3.6771,76.1,-0.2828,-0.001,0.2818,0.134727,32.326,-417.99371,-417.984395,-417.983451,-418.029302,9
50908,N=COC(C#N)C1CN1,3.6895,70.73,-0.2627,-0.0041,0.2586,0.124428,30.839,-434.039567,-434.030806,-434.029862,-434.073987,9
50909,N=COC(C#N)C1CO1,3.5849,68.22,-0.2823,-0.0051,0.2772,0.110991,30.396,-453.912664,-453.903872,-453.902928,-453.947194,9
50910,O=CCC(C#C)C1CC1,2.1975,82.31,-0.2503,-0.0243,0.226,0.156139,35.193,-385.848887,-385.83913,-385.838186,-385.884417,9
50911,O=CCC(C#C)C1CN1,3.6413,78.46,-0.2501,-0.0323,0.2178,0.145012,34.07,-401.88874,-401.879153,-401.878208,-401.924259,9
50912,O=CCC(C#C)C1CO1,3.2209,74.87,-0.2482,-0.0165,0.2318,0.132639,33.222,-421.770649,-421.761367,-421.760423,-421.805408,9
50913,O=CCC(C#C)N1CC1,3.3759,79.49,-0.2455,-0.0172,0.2283,0.144485,34.131,-401.884147,-401.874638,-401.873694,-401.919209,9
50914,O=CCC(C#N)C1CC1,3.7477,77.22,-0.2617,-0.0367,0.2249,0.145911,33.147,-401.956464,-401.946984,-401.94604,-401.992197,9
50915,O=CCC(C#N)C1CN1,2.1774,73.15,-0.2656,-0.0427,0.223,0.134758,32.067,-417.994809,-417.985518,-417.984573,-418.030339,9
50916,O=CCC(C#N)C1CO1,3.5395,69.77,-0.2662,-0.0407,0.2255,0.121993,31.275,-437.875927,-437.866743,-437.865799,-437.911413,9
50917,O=CCC(C#N)N1CC1,1.7961,74.33,-0.2621,-0.0323,0.2298,0.134072,32.178,-417.990258,-417.981042,-417.980098,-418.025272,9
50918,O=CNC(C#C)C1CC1,3.243,79.4,-0.2529,0.0201,0.2729,0.146043,34.343,-401.922124,-401.912627,-401.911683,-401.957174,9
50919,O=CNC(C#C)C1CN1,3.0199,75.74,-0.2485,0.0126,0.2612,0.134728,33.39,-417.960764,-417.951383,-417.950439,-417.995864,9
50920,O=CNC(C#C)C1CO1,2.2407,72.37,-0.2589,0.0157,0.2746,0.122103,32.408,-437.842561,-437.833335,-437.832391,-437.877936,9
50921,O=CNC(C#N)C1CC1,3.2558,74.21,-0.2734,0.0024,0.2758,0.135689,32.312,-418.028342,-418.019185,-418.018241,-418.063303,9
50922,O=CNC(C#N)C1CN1,3.0708,70.62,-0.2648,-0.0057,0.2591,0.124394,31.36,-434.065403,-434.05639,-434.055446,-434.100304,9
50923,O=CNC(C#N)C1CO1,3.1212,67.35,-0.2786,-0.0022,0.2763,0.111752,30.377,-453.947889,-453.939037,-453.938093,-453.982903,9
50924,O=COC(C#C)C1CC1,4.0847,76.34,-0.2759,-0.0005,0.2754,0.132941,33.269,-421.792039,-421.782585,-421.781641,-421.827823,9
50925,O=COC(C#C)C1CN1,3.2705,72.31,-0.2567,-0.0118,0.2449,0.122056,32.104,-437.83142,-437.822226,-437.821282,-437.866555,9
50926,O=COC(C#C)C1CO1,2.1864,69.11,-0.2812,-0.0087,0.2725,0.108908,31.531,-457.710303,-457.701087,-457.700143,-457.745915,9
50927,O=COC(C#N)C1CC1,4.7115,71.53,-0.2974,-0.0174,0.28,0.122482,31.283,-437.895744,-437.88665,-437.885706,-437.931614,9
50928,O=COC(C#N)C1CN1,2.3938,67.53,-0.2733,-0.0312,0.2421,0.111547,30.171,-453.93368,-453.924829,-453.923885,-453.968655,9
50929,O=COC(C#N)C1CO1,3.8943,64.24,-0.3033,-0.0281,0.2752,0.098301,29.633,-473.812195,-473.803272,-473.802328,-473.848126,9
50930,N=COC(C=O)C1CC1,4.0536,75.43,-0.2526,-0.0379,0.2147,0.145358,32.931,-439.068559,-439.059206,-439.058261,-439.103738,9
50931,N=COC(C=O)C1CN1,1.5438,72.38,-0.2538,-0.0487,0.2051,0.134095,32.097,-455.10872,-455.099313,-455.098369,-455.144682,9
50932,N=COC(C=O)C1CO1,3.2665,68.63,-0.2582,-0.0464,0.2118,0.121265,31.343,-474.987267,-474.978091,-474.977147,-475.02246,9
50933,O=CCC(C=O)C1CC1,3.4236,77.57,-0.2563,-0.0369,0.2194,0.155873,34.164,-423.026471,-423.016547,-423.015602,-423.063312,9
50934,O=CCC(C=O)C1CN1,2.2414,72.94,-0.2563,-0.0578,0.1984,0.144787,33.062,-439.062072,-439.052361,-439.051417,-439.0988,9
50935,O=CCC(C=O)C1CO1,2.9606,69.87,-0.259,-0.0461,0.2129,0.132074,32.329,-458.945675,-458.936045,-458.9351,-458.982343,9
50936,O=CCC(C=O)N1CC1,1.5239,73.84,-0.2509,-0.0381,0.2128,0.144499,32.885,-439.059213,-439.0498,-439.048855,-439.09468,9
50937,C1CC1N(CC=O)C=O,1.3711,74.7,-0.2417,-0.0441,0.1976,0.14565,32.761,-439.090597,-439.081266,-439.080321,-439.126167,9
50938,O=CNC(C=O)C1CC1,2.0269,73.87,-0.2577,-0.0402,0.2176,0.146486,32.712,-439.105773,-439.096605,-439.09566,-439.140526,9
50939,O=CNC(C=O)C1CN1,0.9819,70.12,-0.2545,-0.0482,0.2063,0.135326,31.725,-455.143709,-455.134714,-455.13377,-455.178259,9
50940,O=CNC(C=O)C1CO1,1.2257,66.39,-0.2636,-0.0487,0.215,0.122398,31.021,-475.026466,-475.017513,-475.016569,-475.061201,9
50941,O=COC(C=O)C1CC1,5.1452,70.66,-0.2681,-0.0457,0.2224,0.13318,31.909,-458.971557,-458.962415,-458.96147,-459.006459,9
50942,O=COC(C=O)C1CN1,3.8941,67.38,-0.2604,-0.0532,0.2072,0.122173,30.854,-475.010738,-475.00177,-475.000826,-475.045492,9
50943,O=COC(C=O)C1CO1,4.2057,63.9,-0.2752,-0.054,0.2212,0.109048,30.331,-494.890183,-494.881202,-494.880258,-494.925177,9
50944,N=COC(CC#C)C#C,2.9667,78.96,-0.2704,0.0116,0.282,0.120262,34.793,-400.667989,-400.658039,-400.657095,-400.703848,9
50945,N=COC(CC#C)C#N,3.2344,74.17,-0.2855,-0.0063,0.2792,0.109773,32.831,-416.771515,-416.761876,-416.760932,-416.80733,9
50946,N=COC(CC#N)C#C,5.2636,74.4,-0.2812,-0.0027,0.2786,0.109885,32.714,-416.773843,-416.764268,-416.763323,-416.809746,9
50947,N=COC(CC#N)C#N,2.4728,69.29,-0.2985,-0.0217,0.2768,0.099333,30.826,-432.875286,-432.866027,-432.865082,-432.911131,9
50948,O=CCC(CC#C)C#C,2.248,80.68,-0.2502,-0.0282,0.2221,0.131183,35.772,-384.627806,-384.617612,-384.616667,-384.664033,9
50949,O=CCC(CC#C)C#N,3.2778,75.72,-0.2669,-0.0425,0.2244,0.120893,33.691,-400.733814,-400.72396,-400.723016,-400.769959,9
50950,O=CCC(CC#N)C#C,2.6871,75.6,-0.2624,-0.0394,0.223,0.120962,33.64,-400.734522,-400.724706,-400.723761,-400.770575,9
50951,O=CCC(CC#N)C#N,4.1475,70.68,-0.279,-0.0543,0.2247,0.110562,31.67,-416.837799,-416.828302,-416.827357,-416.873777,9
50952,O=CNC(CC#C)C#C,3.4703,78.08,-0.2555,0.0163,0.2719,0.120943,34.912,-400.699945,-400.690068,-400.689124,-400.735583,9
50953,O=CNC(CC#C)C#N,3.8174,72.66,-0.2749,-0.0021,0.2728,0.110489,32.921,-416.805185,-416.795639,-416.794694,-416.840717,9
50954,O=CNC(CC#N)C#C,5.7573,73.12,-0.268,0.0022,0.2702,0.11067,32.807,-416.806202,-416.796708,-416.795764,-416.841666,9
50955,O=COC(CC#C)C#C,3.4857,74.19,-0.277,-0.007,0.27,0.107983,33.782,-420.570563,-420.560776,-420.559832,-420.606536,9
50956,O=COC(CC#C)C#N,4.0251,69.62,-0.2919,-0.0258,0.2661,0.097521,31.796,-436.672919,-436.66348,-436.662536,-436.708811,9
50957,O=COC(CC#N)C#C,5.6218,69.92,-0.2933,-0.0146,0.2787,0.097639,31.704,-436.676197,-436.666844,-436.6659,-436.711963,9
50958,O=COC(CC#N)C#N,2.8936,64.78,-0.3143,-0.0342,0.2801,0.087068,29.831,-452.776619,-452.767584,-452.766639,-452.812175,9
50959,N=COC(CC#C)C=O,2.8168,73.71,-0.2621,-0.0484,0.2137,0.120073,33.728,-437.849199,-437.839365,-437.838421,-437.885192,9
50960,N=COC(CC#N)C=O,2.3596,68.93,-0.282,-0.0625,0.2195,0.109768,31.65,-453.955461,-453.946008,-453.945064,-453.991252,9
50961,O=CCC(CC#C)C=O,3.1681,75.69,-0.2505,-0.0401,0.2103,0.131323,34.502,-421.807111,-421.796961,-421.796017,-421.844145,9
50962,O=CCC(CC#N)C=O,2.8001,70.89,-0.2609,-0.055,0.2059,0.120765,32.542,-437.913215,-437.903533,-437.902589,-437.94905,9
50963,C#CCN(CC=O)C=O,1.144,73.06,-0.2578,-0.0471,0.2107,0.120616,33.244,-437.870987,-437.861251,-437.860307,-437.907253,9
50964,C(C=O)N(CC#N)C=O,2.931,68.15,-0.2729,-0.0592,0.2138,0.110201,31.245,-453.975402,-453.966013,-453.965069,-454.011516,9
50965,O=CNC(CC#C)C=O,2.2988,72.23,-0.2576,-0.0475,0.21,0.121086,33.499,-437.880577,-437.870884,-437.86994,-437.916264,9
50966,O=CNC(CC#N)C=O,4.632,67.4,-0.2714,-0.0623,0.2091,0.110815,31.397,-453.986048,-453.976733,-453.975789,-454.021666,9
50967,O=COC(CC#C)C=O,5.0067,69.55,-0.2703,-0.0519,0.2184,0.108126,32.567,-457.750232,-457.740696,-457.739752,-457.785554,9
50968,O=COC(CC#N)C=O,5.3567,64.59,-0.292,-0.0709,0.2211,0.097591,30.575,-473.853223,-473.844003,-473.843059,-473.888628,9
50969,N=COC(CC=O)C#C,3.852,74.61,-0.2571,-0.0352,0.2219,0.120021,33.749,-437.845133,-437.835102,-437.834157,-437.882023,9
50970,N=COC(CC=O)C#N,2.1455,69.61,-0.2729,-0.0507,0.2222,0.109453,31.853,-453.947746,-453.938011,-453.937067,-453.984658,9
50971,C#CC(CC=O)CC=O,2.7375,75.93,-0.2495,-0.0401,0.2095,0.131022,34.642,-421.805125,-421.794864,-421.79392,-421.842345,9
50972,C(C=O)C(CC=O)C#N,2.0385,70.91,-0.2668,-0.0551,0.2117,0.120659,32.641,-437.91015,-437.900223,-437.899279,-437.947224,9
50973,O=CCC(NC=O)C#C,4.2706,73.3,-0.2512,-0.0252,0.2261,0.120811,33.8,-437.878273,-437.868392,-437.867448,-437.914658,9
50974,O=CCC(NC=O)C#N,1.3884,68.05,-0.272,-0.0459,0.2261,0.110301,31.814,-453.982606,-453.973,-453.972055,-454.01938,9
50975,O=CCC(OC=O)C#C,3.4396,69.91,-0.2638,-0.0418,0.222,0.107744,32.762,-457.747178,-457.737321,-457.736376,-457.783995,9
50976,O=CCC(OC=O)C#N,1.6649,65.02,-0.2802,-0.0581,0.2221,0.097167,30.868,-473.848515,-473.838956,-473.838012,-473.885445,9
50977,N=COC(CC=O)C=O,2.8558,70.01,-0.2592,-0.0524,0.2068,0.120053,32.503,-475.023894,-475.014062,-475.013118,-475.060634,9
50978,C(C=O)C(CC=O)C=O,2.2095,71.04,-0.2623,-0.0525,0.2098,0.130581,33.634,-458.98083,-458.970469,-458.969525,-459.019124,9
50979,O=CCC(NC=O)C=O,3.4809,68.86,-0.2531,-0.0543,0.1989,0.121281,32.104,-475.061606,-475.052179,-475.051235,-475.097218,9
50980,O=CCC(OC=O)C=O,3.3174,65.22,-0.2689,-0.0603,0.2086,0.107823,31.503,-494.926204,-494.916562,-494.915618,-494.962774,9
50981,C(C=O)N(CC=O)C=O,2.2969,68.42,-0.2581,-0.0568,0.2012,0.120266,32.254,-475.049376,-475.039596,-475.038652,-475.086288,9
50982,N=COC1(CC#C)CC1,3.5527,79.69,-0.2586,0.0185,0.2771,0.144835,34.632,-401.892488,-401.883023,-401.882079,-401.92742,9
50983,N=COC1(CC#N)CC1,6.2325,74.85,-0.2766,0.0054,0.282,0.134526,32.56,-417.999433,-417.990332,-417.989388,-418.0342,9
50984,C#CCC1(CC1)CC=O,2.8815,81.12,-0.247,-0.0236,0.2234,0.155827,35.456,-385.851971,-385.842189,-385.841244,-385.88773,9
50985,O=CCC1(CC#C)CN1,2.4427,77.6,-0.2494,-0.0345,0.215,0.144875,34.367,-401.893415,-401.88382,-401.882876,-401.929219,9
50986,O=CCC1(CC#C)CO1,2.6067,74.47,-0.2556,-0.0325,0.2231,0.131797,33.811,-421.775911,-421.766372,-421.765427,-421.811464,9
50987,C1CC1(CC=O)CC#N,3.6476,75.89,-0.2624,-0.0329,0.2295,0.145795,33.194,-401.963704,-401.954485,-401.953541,-401.998446,9
50988,O=CCC1(CC#N)CN1,5.0163,72.32,-0.2601,-0.0423,0.2178,0.134734,32.273,-418.000478,-417.991364,-417.99042,-418.0352,9
50989,O=CCC1(CC#N)CO1,3.9131,69.4,-0.2626,-0.0389,0.2237,0.121412,31.777,-437.882507,-437.873278,-437.872334,-437.918268,9
50990,C#CCC1(CC1)NC=O,3.0619,77.76,-0.2489,0.0237,0.2726,0.14566,34.573,-401.926211,-401.916784,-401.91584,-401.961071,9
50991,C1CC1(CC#N)NC=O,3.2992,72.85,-0.2636,0.0109,0.2745,0.135369,32.52,-418.034885,-418.025835,-418.024891,-418.06943,9
50992,C#CCC1(CC1)OC=O,4.0175,74.77,-0.2707,0.0004,0.2711,0.1326,33.631,-421.795351,-421.786073,-421.785129,-421.830034,9
50993,C1CC1(CC#N)OC=O,5.9932,69.96,-0.2883,-0.0131,0.2752,0.12232,31.559,-437.90157,-437.892671,-437.891727,-437.936045,9
50994,N=COC1(CC1)C1CC1,3.2568,82.17,-0.2415,0.0191,0.2606,0.169901,34.139,-403.109362,-403.100248,-403.099304,-403.14377,9
50995,N=COC1(CC1)C1CN1,3.8014,78.49,-0.2393,0.0112,0.2504,0.158858,33.086,-419.150377,-419.141416,-419.140472,-419.184722,9
50996,N=COC1(CC1)C1OC1,2.1786,74.48,-0.2519,0.0156,0.2675,0.145827,32.422,-439.031226,-439.022321,-439.021377,-439.065619,9
50997,C1CC1C2(CC2)CC=O,2.5425,83.05,-0.2527,-0.0271,0.2256,0.181224,34.742,-387.066864,-387.057515,-387.056571,-387.102103,9
50998,O=CCC1(CC1)C1CO1,2.1081,75.64,-0.2564,-0.032,0.2243,0.15724,32.953,-422.993244,-422.984134,-422.98319,-423.028362,9
50999,C1CC1(CC=O)N2CC2,2.2432,79.64,-0.2298,-0.0283,0.2015,0.168989,33.957,-403.102093,-403.092872,-403.091928,-403.13727,9
51000,O=CCC1(CN1)C1CC1,1.2759,79.78,-0.2471,-0.0322,0.2149,0.169621,33.927,-403.112639,-403.103409,-403.102465,-403.147611,9
51001,O=CCC1(CN1)C1CN1,1.5921,76.2,-0.2478,-0.0393,0.2086,0.158531,32.951,-419.147576,-419.138575,-419.137631,-419.182216,9
51002,O=CCC1(CN1)C1CO1,2.5748,72.02,-0.2407,-0.0367,0.204,0.146072,31.947,-439.03807,-439.029225,-439.02828,-439.072332,9
51003,O=CCC1(CO1)C1CC1,2.6733,75.76,-0.2481,-0.0255,0.2227,0.156939,33.195,-422.998842,-422.989713,-422.988769,-423.033664,9
51004,O=CCC1(CO1)C1CN1,2.0165,71.99,-0.2544,-0.0316,0.2229,0.145814,32.18,-439.03766,-439.028646,-439.027702,-439.072601,9
51005,O=CCC1(CO1)C1CO1,2.2571,68.57,-0.2527,-0.0311,0.2216,0.132843,31.512,-458.917281,-458.908353,-458.907408,-458.952125,9
51006,C1CC1C2(CC2)NC=O,3.7127,80.53,-0.2302,0.0261,0.2563,0.170418,34.341,-403.139497,-403.130317,-403.129373,-403.174546,9
51007,O=CNC1(CC1)C1NC1,4.5309,77.32,-0.2291,0.0312,0.2602,0.159934,32.674,-419.186728,-419.178058,-419.177114,-419.220551,9
51008,O=CNC1(CC1)C1OC1,2.7633,73.45,-0.2409,0.0232,0.264,0.14716,31.924,-439.067431,-439.058819,-439.057875,-439.101512,9
51009,C1CC1C2(CC2)OC=O,3.9102,77.28,-0.2584,0.0011,0.2595,0.157657,33.152,-423.011979,-423.003052,-423.002108,-423.046098,9
51010,O=COC1(CC1)C1CN1,3.6212,73.67,-0.2463,-0.0074,0.2389,0.146591,32.111,-439.052486,-439.043713,-439.042769,-439.086528,9
51011,O=COC1(CC1)C1OC1,4.4488,69.55,-0.2708,0.0082,0.279,0.133898,31.264,-458.941666,-458.933133,-458.932189,-458.975235,9
51012,N=COC1(CC=O)CC1,3.9614,74.88,-0.2498,-0.0275,0.2223,0.144684,33.545,-439.071393,-439.061869,-439.060925,-439.107147,9
51013,C1CC1(CC=O)NC=O,3.485,73.36,-0.2454,-0.0245,0.2209,0.145398,33.553,-439.102359,-439.092862,-439.091917,-439.13796,9
51014,C1CC1(CC=O)OC=O,3.5031,69.99,-0.2569,-0.0336,0.2233,0.132426,32.565,-458.973627,-458.96428,-458.963336,-459.00919,9
51015,C1CC1(CC=O)CC=O,4.8281,76.28,-0.2525,-0.0321,0.2204,0.155646,34.346,-423.028576,-423.018769,-423.017824,-423.06498,9
51016,C1C(N1)(CC=O)CC=O,2.3005,72.68,-0.2401,-0.0384,0.2017,0.144989,33.113,-439.073367,-439.063878,-439.062934,-439.109273,9
51017,C1C(O1)(CC=O)CC=O,2.6387,69.44,-0.2575,-0.0448,0.2127,0.131639,32.706,-458.952987,-458.943382,-458.942438,-458.989541,9
51018,N=COC1(CCC1)C#C,3.3954,80.45,-0.2594,0.0182,0.2776,0.145616,33.739,-401.897246,-401.88803,-401.887085,-401.931766,9
51019,N=COC1(CCC1)C#N,3.1996,75.29,-0.2797,-0.0013,0.2784,0.135152,31.776,-418.002239,-417.99332,-417.992376,-418.036715,9
51020,N=COC1(CNC1)C#C,4.3462,77.15,-0.2362,0.0147,0.2509,0.134318,32.904,-417.931532,-417.92244,-417.921496,-417.965936,9
51021,N=COC1(CNC1)C#N,3.246,72.06,-0.253,-0.005,0.2479,0.123824,30.959,-434.035662,-434.026869,-434.025925,-434.069993,9
51022,N=COC1(COC1)C#C,3.3661,73.18,-0.2656,0.0081,0.2737,0.121581,31.948,-437.811218,-437.802109,-437.801165,-437.846277,9
51023,N=COC1(COC1)C#N,1.6633,68.18,-0.2835,-0.0124,0.2711,0.111038,30.032,-453.91406,-453.905243,-453.904299,-453.94908,9
51024,C#CC1(CCC1)CC=O,2.4917,81.79,-0.245,-0.0247,0.2202,0.156764,34.563,-385.854569,-385.845103,-385.844159,-385.889797,9
51025,C1CC(C1)(CC=O)C#N,3.6269,76.37,-0.2624,-0.0399,0.2224,0.146562,32.445,-401.961841,-401.952716,-401.951772,-401.996983,9
51026,O=CCC1(CCN1)C#N,4.4945,73.14,-0.2514,-0.0516,0.1998,0.135437,31.599,-418.000724,-417.99189,-417.990946,-418.034859,9
51027,O=CCC1(CCO1)C#C,3.6302,74.62,-0.246,-0.0247,0.2213,0.132515,32.994,-421.775826,-421.766494,-421.76555,-421.811059,9
51028,O=CCC1(CCO1)C#N,5.5071,69.41,-0.2616,-0.0408,0.2208,0.122104,31.048,-437.879854,-437.870841,-437.869897,-437.914945,9
51029,C1C(CN1)(CC=O)C#N,3.1863,72.95,-0.2526,-0.0414,0.2112,0.135445,31.493,-417.998531,-417.989557,-417.988613,-418.034015,9
51030,C#CC1(COC1)CC=O,2.9125,74.27,-0.2529,-0.0344,0.2185,0.133026,32.66,-421.770897,-421.761649,-421.760705,-421.806217,9
51031,C1C(CO1)(CC=O)C#N,2.4837,69.14,-0.2698,-0.051,0.2188,0.122745,30.603,-437.876066,-437.867165,-437.86622,-437.911136,9
51032,C#CC1(CCC1)NC=O,3.4405,78.45,-0.2489,0.0198,0.2687,0.146221,33.823,-401.924545,-401.915397,-401.914453,-401.958794,9
51033,C1CC(C1)(C#N)NC=O,5.3366,73.17,-0.2662,0.0028,0.269,0.135939,31.774,-418.031369,-418.022566,-418.021622,-418.06543,9
51034,C1C(CN1)(C#N)NC=O,5.0078,69.83,-0.2511,0.0021,0.2533,0.124671,30.981,-434.066894,-434.058182,-434.057238,-434.100789,9
51035,C#CC1(COC1)NC=O,3.5052,71.1,-0.2557,0.0081,0.2638,0.122305,31.992,-437.840269,-437.83121,-437.830266,-437.875389,9
51036,C#CC1(CCC1)OC=O,4.1598,75.46,-0.2681,0.0034,0.2715,0.133361,32.757,-421.799825,-421.79079,-421.789845,-421.834101,9
51037,C1CC(C1)(C#N)OC=O,4.4325,70.42,-0.291,-0.0162,0.2749,0.122865,30.816,-437.903573,-437.894827,-437.893883,-437.937828,9
51038,C#CC1(CNC1)OC=O,4.9823,72.25,-0.2432,-0.0008,0.2425,0.122099,31.897,-437.834092,-437.825214,-437.82427,-437.868153,9
51039,C1C(CN1)(C#N)OC=O,4.4069,67.27,-0.2605,-0.0211,0.2394,0.111569,29.978,-453.93693,-453.928339,-453.927395,-453.970941,9
51040,C#CC1(COC1)OC=O,3.3481,68.32,-0.2722,-0.0092,0.263,0.109325,30.965,-457.713234,-457.704315,-457.703371,-457.748027,9
51041,C1C(CO1)(C#N)OC=O,2.2945,63.45,-0.2906,-0.0293,0.2613,0.098753,29.072,-473.814741,-473.806109,-473.805165,-473.849492,9
51042,N=COC1(CCC1)C=O,4.5751,75.34,-0.2498,-0.0379,0.2119,0.145844,32.506,-439.075977,-439.066992,-439.066048,-439.110145,9
51043,N=COC1(CNC1)C=O,1.895,71.72,-0.2389,-0.0532,0.1858,0.134179,31.812,-455.111185,-455.101999,-455.101055,-455.146571,9
51044,N=COC1(COC1)C=O,2.8174,67.98,-0.2592,-0.0502,0.209,0.122017,30.655,-474.989794,-474.981014,-474.980069,-475.024088,9
51045,C1CC(C1)(CC=O)C=O,3.6291,75.83,-0.25,-0.0223,0.2276,0.156613,33.324,-423.036244,-423.026923,-423.025979,-423.070918,9
51046,O=CCC1(CCO1)C=O,4.1624,69.22,-0.2529,-0.0484,0.2045,0.132453,31.892,-458.955777,-458.946463,-458.945519,-458.991335,9
51047,C1C(CO1)(CC=O)C=O,2.7508,68.5,-0.2555,-0.0341,0.2213,0.133032,31.366,-458.953923,-458.94487,-458.943926,-458.988586,9
51048,C1CC(C1)(C=O)NC=O,4.2306,73.0,-0.2457,-0.0273,0.2184,0.146371,32.554,-439.105891,-439.09685,-439.095905,-439.14021,9
51049,C1C(CO1)(C=O)NC=O,3.2497,65.68,-0.2545,-0.0396,0.2149,0.122742,30.621,-475.021792,-475.013024,-475.01208,-475.056089,9
51050,C1CC(C1)(C=O)OC=O,5.6879,70.39,-0.2665,-0.0451,0.2214,0.133636,31.486,-458.979044,-458.970262,-458.969318,-459.012961,9
51051,C1C(CN1)(C=O)OC=O,5.9285,67.1,-0.2508,-0.0545,0.1963,0.122288,30.624,-475.01251,-475.003791,-475.002846,-475.046691,9
51052,C1C(CO1)(C=O)OC=O,3.6675,63.18,-0.2735,-0.0577,0.2158,0.109784,29.642,-494.892307,-494.883727,-494.882783,-494.926349,9
51053,N=COC12C3C4C1N4C23,1.3869,70.13,-0.2261,0.0084,0.2345,0.111902,26.912,-416.662315,-416.655197,-416.654253,-416.694537,9
51054,N=COC12C3C4C3C1C24,3.2919,74.16,-0.2361,0.0169,0.253,0.123399,27.998,-400.621512,-400.614246,-400.613302,-400.653837,9
51055,O=CCC12C3C4C(C13)N24,3.053,71.59,-0.224,-0.0225,0.2015,0.12275,27.909,-400.628143,-400.620646,-400.619702,-400.661248,9
51056,O=CCC12C3C4C1N4C23,2.8097,71.72,-0.2213,-0.029,0.1922,0.122855,27.761,-400.625326,-400.617887,-400.616943,-400.658321,9
51057,O=CCC12C3C4C3C1C24,2.6889,75.76,-0.2279,-0.0214,0.2065,0.134357,28.809,-384.583462,-384.575895,-384.574951,-384.616502,9
51058,O=CCC12C3C4C3N1C24,3.5165,71.37,-0.2241,-0.0261,0.198,0.122889,27.846,-400.62726,-400.619808,-400.618864,-400.660235,9
51059,O=CNC12C3C4C1N4C23,2.5967,68.67,-0.2214,0.0113,0.2327,0.112687,26.829,-416.696503,-416.689431,-416.688487,-416.7288,9
51060,O=CNC12C3C4C3C1C24,3.3312,72.83,-0.2305,0.0211,0.2516,0.124163,27.91,-400.654492,-400.647272,-400.646328,-400.686886,9
51061,O=COC12C3C4C1N4C23,2.4623,65.16,-0.2326,-0.0112,0.2215,0.09961,25.944,-436.564318,-436.557364,-436.556419,-436.596393,9
51062,O=COC12C3C4C3C1C24,3.8586,69.07,-0.2434,-0.0018,0.2417,0.111161,27.002,-420.524086,-420.517004,-420.516059,-420.5562,9
51063,N=COC12C3CC1CC23,3.0796,78.34,-0.2511,0.0176,0.2687,0.1484,29.373,-401.88521,-401.877566,-401.876622,-401.917991,9
51064,N=COC12C3CC1OC23,1.5535,70.79,-0.2438,0.0105,0.2542,0.12406,28.021,-437.797923,-437.790478,-437.789534,-437.830604,9
51065,O=CCC12C3CC1CC23,2.5183,79.96,-0.2394,-0.0219,0.2176,0.159358,30.152,-385.849161,-385.841232,-385.840288,-385.882607,9
51066,O=CCC12C3CC1CN23,2.4289,76.13,-0.239,-0.0268,0.2122,0.147691,29.302,-401.889114,-401.881318,-401.880374,-401.922448,9
51067,O=CCC12C3CC1OC23,2.8076,72.41,-0.2393,-0.027,0.2123,0.134996,28.824,-421.761416,-421.753669,-421.752725,-421.794853,9
51068,O=CCC12C3CN1CC23,2.8471,76.07,-0.2327,-0.0235,0.2092,0.14764,29.373,-401.877692,-401.869864,-401.86892,-401.911056,9
51069,O=CNC12C3CC1CC23,3.3455,76.88,-0.2404,0.0209,0.2613,0.149156,29.322,-401.92038,-401.912801,-401.911857,-401.953004,9
51070,O=CNC12C3CC1OC23,2.6607,69.12,-0.2381,0.0115,0.2496,0.124849,27.934,-437.832964,-437.825611,-437.824667,-437.865456,9
51071,O=COC12C3CC1CC23,3.6284,73.3,-0.2599,-0.001,0.2589,0.136151,28.384,-421.787989,-421.78051,-421.779566,-421.820641,9
51072,O=COC12C3CC1OC23,2.6513,65.84,-0.2523,-0.0093,0.243,0.111769,27.051,-457.699942,-457.692663,-457.691719,-457.732467,9
51073,N=COC12CC(C1)C2=O,2.784,72.08,-0.2534,-0.0096,0.2438,0.123877,29.226,-437.844841,-437.836859,-437.835914,-437.87865,9
51074,O=CCC12CC(C1)C2=O,3.4733,73.43,-0.2488,-0.0281,0.2207,0.134745,30.071,-421.802907,-421.794662,-421.793717,-421.836861,9
51075,O=CCC12CC(N1)C2=O,4.2859,70.32,-0.255,-0.0277,0.2273,0.122691,29.618,-437.831247,-437.823046,-437.822102,-437.865139,9
51076,O=CCC12CC(O1)C2=O,4.2791,66.68,-0.2576,-0.0339,0.2237,0.109483,29.349,-457.710065,-457.701785,-457.700841,-457.744277,9
51077,O=CNC12CC(C1)C2=O,0.4343,70.47,-0.2547,0.0014,0.2561,0.124459,29.289,-437.877403,-437.869465,-437.868521,-437.910635,9
51078,O=COC12CC(C1)C2=O,4.3972,67.21,-0.2611,-0.0176,0.2436,0.111544,28.285,-457.746796,-457.73897,-457.738026,-457.780581,9
51079,N=COC12CC(C1)C=C2,3.4876,78.89,-0.2409,-0.0036,0.2374,0.148321,29.901,-401.9088,-401.901143,-401.900199,-401.941457,9
51080,O=CCC12CC(C1)C=C2,2.7147,80.28,-0.2324,-0.0209,0.2115,0.159116,30.773,-385.864656,-385.856706,-385.855762,-385.897976,9
51081,O=CCC12CC(O1)C=C2,3.1957,72.48,-0.2455,-0.0295,0.2159,0.134725,29.558,-421.783999,-421.776173,-421.775228,-421.817494,9
51082,O=CNC12CC(C1)C=C2,3.5372,77.28,-0.2278,0.0126,0.2403,0.148889,29.982,-401.938638,-401.930976,-401.930032,-401.971681,9
51083,O=COC12CC(C1)C=C2,4.1926,73.71,-0.2473,-0.0115,0.2359,0.136076,28.913,-421.81153,-421.804049,-421.803105,-421.843993,9
51084,N=COC12CC(C1)CC2,3.5986,81.05,-0.253,0.0244,0.2775,0.172861,31.034,-403.140208,-403.132255,-403.131311,-403.173187,9
51085,N=COC12CC(C1)OC2,2.5275,73.81,-0.2533,0.0157,0.2691,0.148517,29.659,-439.053117,-439.045386,-439.044442,-439.08598,9
51086,N=COC12CN(C1)CC2,2.7239,77.23,-0.2351,0.0172,0.2523,0.16126,30.143,-419.165538,-419.157701,-419.156757,-419.198582,9
51087,O=CCC12CC(C1)CC2,2.7888,82.53,-0.2455,-0.0198,0.2257,0.183561,31.893,-387.096185,-387.087945,-387.087001,-387.129832,9
51088,O=CCC12CC(C1)CO2,3.3575,75.67,-0.2388,-0.0194,0.2194,0.159334,30.543,-423.016059,-423.008051,-423.007107,-423.049535,9
51089,O=CCC12CC(C1)OC2,2.8901,75.32,-0.2462,-0.0276,0.2186,0.15933,30.493,-423.01122,-423.003203,-423.002259,-423.044761,9
51090,O=CCC12CC(CC1)O2,3.2556,75.12,-0.2467,-0.0232,0.2235,0.159243,30.726,-423.019581,-423.011475,-423.010531,-423.053228,9
51091,O=CNC12CC(C1)CC2,3.4968,79.3,-0.2461,0.0295,0.2756,0.173366,31.199,-403.170497,-403.162532,-403.161588,-403.203502,9
51092,O=CNC12CC(C1)OC2,4.4192,72.95,-0.2389,0.0205,0.2594,0.149251,29.638,-439.084077,-439.076401,-439.075457,-439.118233,9
51093,O=CNC12CN(C1)CC2,3.2983,75.44,-0.2272,0.0225,0.2497,0.161747,30.338,-419.196442,-419.18858,-419.187635,-419.229579,9
51094,O=COC12CC(C1)CC2,4.3081,75.99,-0.2719,0.0072,0.2791,0.160573,30.063,-423.043319,-423.035501,-423.034557,-423.076387,9
51095,O=COC12CC(C1)OC2,2.9995,68.98,-0.2593,-0.001,0.2583,0.136202,28.696,-458.955762,-458.948171,-458.947227,-458.98876,9
51096,O=COC12CN(C1)CC2,3.023,72.38,-0.2432,0.0014,0.2446,0.149,29.154,-439.06828,-439.060587,-439.059643,-439.101649,9
51097,N=C1OC2(CC=O)CC12,0.9218,72.08,-0.258,-0.0362,0.2217,0.122473,30.094,-437.863198,-437.854886,-437.853941,-437.897381,9
51098,N=COC12CC1C(=O)C2,3.6807,72.94,-0.2527,-0.0221,0.2306,0.122855,30.096,-437.863435,-437.855207,-437.854263,-437.897187,9
51099,O=CCC12CC(=O)C1N2,1.2819,71.18,-0.2525,-0.0405,0.212,0.122698,29.949,-437.866014,-437.857686,-437.856742,-437.90027,9
51100,O=CCC12CC(=O)C1O2,1.7718,67.19,-0.2547,-0.0458,0.2089,0.109396,29.583,-457.741713,-457.733384,-457.73244,-457.776016,9
51101,O=CCC12CC1C(=O)C2,2.9979,74.63,-0.249,-0.036,0.213,0.134018,30.84,-421.825835,-421.817383,-421.816438,-421.860054,9
51102,O=CCC12CC1C(=O)N2,1.2671,70.6,-0.256,-0.0373,0.2187,0.123003,30.04,-437.884276,-437.876,-437.875056,-437.918362,9
51103,O=CCC12CC1C(=O)O2,2.6585,66.66,-0.2633,-0.0407,0.2226,0.110483,29.049,-457.766519,-457.758376,-457.757432,-457.800595,9
51104,O=CCC12CN1C(=O)C2,2.6189,70.24,-0.2581,-0.0421,0.216,0.122298,30.017,-437.872518,-437.864175,-437.863231,-437.906744,9
51105,O=CNC12CC1C(=O)C2,2.8679,72.17,-0.2459,-0.0185,0.2274,0.12371,30.046,-437.896253,-437.888122,-437.887178,-437.929855,9
51106,O=COC12CC1C(=O)C2,2.5518,68.08,-0.2594,-0.0281,0.2313,0.110652,29.097,-457.765627,-457.75762,-457.756676,-457.798954,9
51107,N=COC12CC1C1CC21,3.1648,77.76,-0.2239,0.0207,0.2445,0.147064,30.78,-401.864661,-401.856689,-401.855745,-401.897697,9
51108,N=COC12CC1C1NC21,2.6503,74.44,-0.2229,0.0198,0.2427,0.135552,29.966,-417.904307,-417.896514,-417.895569,-417.937143,9
51109,N=COC12CC1C1OC21,1.5872,70.42,-0.247,0.0135,0.2606,0.122829,29.206,-437.787986,-437.780284,-437.77934,-437.820799,9
51110,N=COC12CC1N1CC21,3.7424,74.41,-0.2352,0.0132,0.2483,0.135258,29.885,-417.901366,-417.893512,-417.892568,-417.934368,9
51111,O=CCC12CC1C1CC21,2.8933,79.55,-0.2136,-0.018,0.1956,0.158007,31.611,-385.824935,-385.816659,-385.815715,-385.858725,9
51112,O=CCC12CC1C1CN21,3.2621,76.11,-0.2237,-0.0189,0.2048,0.146351,30.727,-401.865767,-401.857631,-401.856687,-401.899428,9
51113,O=CCC12CC1C1NC21,2.5977,76.24,-0.2143,-0.0218,0.1925,0.146582,30.738,-401.865842,-401.857757,-401.856812,-401.899545,9
51114,O=CCC12CC1C1OC21,2.8845,72.15,-0.2348,-0.0272,0.2076,0.133855,29.982,-421.750168,-421.742172,-421.741228,-421.78385,9
51115,O=CCC12CC1N1CC21,1.4229,76.07,-0.2263,-0.0242,0.2021,0.146325,30.667,-401.86267,-401.854522,-401.853578,-401.896421,9
51116,O=CCC12CN1C1CC21,2.6522,75.37,-0.2267,-0.0238,0.2029,0.146423,30.679,-401.865545,-401.857477,-401.856533,-401.899006,9
51117,O=CCC12NC1C1CC21,1.0762,75.96,-0.2137,-0.0265,0.1872,0.14647,30.809,-401.865611,-401.857479,-401.856534,-401.899395,9
51118,O=CCC12NC1C1NC21,3.2458,72.93,-0.2095,-0.029,0.1805,0.134631,30.134,-417.896003,-417.888004,-417.887059,-417.929583,9
51119,O=CCC12NC1C1OC21,3.671,68.85,-0.2294,-0.0341,0.1953,0.121938,29.35,-437.78024,-437.772338,-437.771394,-437.813789,9
51120,O=CCC12OC1C1CC21,1.8719,71.84,-0.2393,-0.0324,0.2069,0.133762,30.053,-421.753383,-421.745382,-421.744438,-421.787061,9
51121,O=CCC12OC1C1NC21,2.3701,68.67,-0.2307,-0.0348,0.1959,0.121962,29.349,-437.782615,-437.77471,-437.773765,-437.816335,9
51122,O=CCC12OC1C1OC21,3.5333,64.94,-0.251,-0.0358,0.2153,0.109297,28.608,-457.665861,-457.658048,-457.657104,-457.699416,9
51123,O=CNC12CC1C1CC21,3.702,76.8,-0.216,0.028,0.244,0.147798,30.729,-401.896163,-401.888265,-401.887321,-401.929128,9
51124,O=CNC12CC1C1NC21,1.9402,72.6,-0.2133,0.023,0.2363,0.136271,29.968,-417.937948,-417.930208,-417.929264,-417.970602,9
51125,O=CNC12CC1C1OC21,2.8624,68.55,-0.2336,0.017,0.2506,0.123581,29.199,-437.82237,-437.814727,-437.813783,-437.85501,9
51126,O=CNC12CC1N1CC21,2.1345,73.21,-0.23,0.021,0.251,0.136163,29.759,-417.934003,-417.926241,-417.925297,-417.966944,9
51127,O=COC12CC1C1CC21,3.8712,72.75,-0.2296,0.0024,0.232,0.134799,29.804,-421.767596,-421.759809,-421.758865,-421.80039,9
51128,O=COC12CC1C1NC21,3.7687,69.46,-0.2287,0.0014,0.2301,0.123272,28.987,-437.807147,-437.799518,-437.798574,-437.839844,9
51129,O=COC12CC1C1OC21,2.7144,65.51,-0.2526,-0.0052,0.2474,0.11056,28.219,-457.690488,-457.682956,-457.682012,-457.723137,9
51130,O=COC12CC1N1CC21,3.5584,69.48,-0.2415,-0.0052,0.2363,0.123007,28.901,-437.803966,-437.796308,-437.795364,-437.836671,9
51131,N=COC12CC1C=CC2,3.3257,79.15,-0.2391,0.0097,0.2488,0.147986,30.582,-401.938353,-401.93037,-401.929426,-401.971265,9
51132,O=CCC12CC1C=CC2,2.6344,80.72,-0.231,-0.0208,0.2102,0.159013,31.34,-385.897904,-385.889653,-385.888709,-385.931523,9
51133,O=CCC12CC1N=CO2,1.0725,68.92,-0.2508,-0.03,0.2208,0.123686,28.708,-437.886433,-437.878557,-437.877613,-437.920041,9
51134,O=CCC12CC=CC1N2,3.0259,76.98,-0.2316,-0.0209,0.2107,0.147787,30.477,-401.941853,-401.933738,-401.932794,-401.975438,9
51135,O=CCC12CC=CC1O2,2.757,73.16,-0.2453,-0.0268,0.2185,0.134632,29.986,-421.822951,-421.814865,-421.81392,-421.856587,9
51136,O=CNC12CC1C=CC2,3.4223,77.69,-0.2315,0.0138,0.2454,0.148672,30.559,-401.969593,-401.96162,-401.960676,-402.002768,9
51137,O=COC12CC1C=CC2,3.9156,74.15,-0.2453,0.0032,0.2484,0.135767,29.58,-421.841442,-421.833649,-421.832704,-421.874102,9
51138,N=C1NC2CC12OC=O,4.9172,68.58,-0.2521,-0.0049,0.2472,0.111405,29.617,-453.912895,-453.904773,-453.903829,-453.946365,9
51139,N=C1OC2CC12CC=O,2.9636,70.71,-0.2502,-0.0258,0.2244,0.122752,29.957,-437.860894,-437.852611,-437.851667,-437.894955,9
51140,N=C1OC2CC12NC=O,0.9932,68.04,-0.2496,0.0,0.2496,0.112429,29.156,-453.931199,-453.923291,-453.922347,-453.964335,9
51141,N=C1OC2CC12OC=O,3.9358,64.6,-0.2813,-0.0118,0.2696,0.099218,28.241,-473.797546,-473.789666,-473.788721,-473.831067,9
51142,N=COC12CC1CC2=O,3.611,72.81,-0.2475,-0.0264,0.2211,0.122943,30.073,-437.863542,-437.855216,-437.854272,-437.897671,9
51143,N=COC12CC1NC2=N,4.3438,73.86,-0.2464,0.0031,0.2495,0.124315,30.067,-434.017193,-434.009028,-434.008084,-434.050794,9
51144,N=COC12CC1NC2=O,3.9784,68.81,-0.2529,-0.0097,0.2431,0.11203,29.215,-453.919451,-453.911359,-453.910414,-453.953334,9
51145,N=COC12CC1OC2=N,2.8502,69.38,-0.2675,0.0001,0.2676,0.11154,29.197,-453.895562,-453.887518,-453.886574,-453.929199,9
51146,N=COC12CC1OC2=O,3.7673,64.41,-0.2746,-0.0186,0.256,0.099446,28.172,-473.797626,-473.78971,-473.788766,-473.831361,9
51147,O=CCC12CC1CC2=O,3.6855,74.01,-0.2491,-0.0251,0.224,0.134153,30.826,-421.827104,-421.818556,-421.817612,-421.861607,9
51148,O=CCC12CC1NC2=O,4.1406,69.88,-0.2486,-0.0258,0.2228,0.123183,30.004,-437.88416,-437.875852,-437.874908,-437.918235,9
51149,O=CCC12CC1OC2=O,3.3345,65.6,-0.2592,-0.0345,0.2247,0.110679,28.936,-457.763306,-457.755157,-457.754212,-457.797399,9
51150,O=CCC12CN1CC2=O,2.5146,70.52,-0.2565,-0.0379,0.2185,0.122394,29.926,-437.862371,-437.853984,-437.85304,-437.896819,9
51151,O=CCC12NC1CC2=O,3.8221,70.41,-0.2451,-0.0318,0.2133,0.122294,30.258,-437.860749,-437.852264,-437.85132,-437.89532,9
51152,O=CCC12OC1CC2=O,4.0052,66.61,-0.2545,-0.0396,0.2148,0.109428,29.603,-457.742756,-457.73437,-457.733426,-457.777045,9
51153,O=CNC12CC1CC2=O,1.1475,72.39,-0.245,-0.0188,0.2262,0.124043,29.825,-437.898968,-437.890863,-437.889919,-437.932645,9
51154,O=CNC12CC1NC2=O,3.7142,67.85,-0.2412,-0.003,0.2382,0.113033,29.079,-453.953676,-453.945785,-453.944841,-453.98682,9
51155,O=CNC12CC1OC2=O,4.0252,63.38,-0.2615,-0.0108,0.2507,0.100464,28.056,-473.832789,-473.825062,-473.824118,-473.865826,9
51156,O=COC12CC1CC2=O,4.9348,67.96,-0.2604,-0.033,0.2274,0.110667,29.102,-457.765831,-457.757691,-457.756746,-457.799682,9
51157,O=COC12CC1NC2=O,5.2646,63.99,-0.2632,-0.0169,0.2463,0.099739,28.253,-473.821402,-473.813489,-473.812545,-473.85504,9
51158,O=COC12CC1OC2=O,4.1511,59.68,-0.2911,-0.029,0.2621,0.087198,27.187,-493.699088,-493.691378,-493.690434,-493.732453,9
51159,N=COC12CC1CC=C2,3.5008,79.85,-0.2429,0.0051,0.248,0.147985,30.599,-401.938139,-401.930127,-401.929182,-401.971137,9
51160,O=CCC12CC1CC=C2,2.9227,81.29,-0.2353,-0.0213,0.2141,0.15903,31.375,-385.898024,-385.889742,-385.888798,-385.931748,9
51161,O=CCC12CC1OC=N2,2.7809,68.72,-0.2446,-0.022,0.2226,0.123797,28.682,-437.886127,-437.878284,-437.87734,-437.919611,9
51162,O=CCC12CN1CC=C2,2.5768,77.71,-0.2298,-0.0264,0.2034,0.147202,30.473,-401.934939,-401.926802,-401.925858,-401.96864,9
51163,O=CCC12NC1CC=C2,2.9722,77.54,-0.2361,-0.0255,0.2106,0.147495,30.625,-401.936754,-401.92857,-401.927626,-401.970552,9
51164,O=CCC12OC1CC=C2,3.1911,73.72,-0.2485,-0.0294,0.2191,0.13461,30.001,-421.823291,-421.815191,-421.814246,-421.856989,9
51165,O=CNC12CC1CC=C2,3.617,78.44,-0.2365,0.0109,0.2474,0.148743,30.554,-401.969616,-401.961649,-401.960705,-402.002716,9
51166,O=COC12CC1CC=C2,4.2394,74.71,-0.2497,-0.0042,0.2455,0.135758,29.603,-421.84124,-421.833417,-421.832472,-421.873991,9
51167,N=COC12CC1CCC2,3.4451,81.1,-0.2552,0.0254,0.2806,0.172185,32.042,-403.149134,-403.140794,-403.13985,-403.1824,9
51168,N=COC12CC1COC2,2.3786,74.17,-0.2624,0.0172,0.2796,0.148122,30.403,-439.065584,-439.057461,-439.056517,-439.098775,9
51169,N=COC12CC1OCC2,3.444,73.63,-0.239,0.0186,0.2576,0.147854,30.648,-439.061546,-439.053372,-439.052428,-439.094789,9
51170,O=CCC12CC1CCC2,2.8225,82.65,-0.2413,-0.0182,0.2231,0.183047,32.858,-387.107894,-387.099258,-387.098314,-387.141902,9
51171,O=CCC12CC1CCO2,3.5982,75.53,-0.2328,-0.0173,0.2155,0.158765,31.511,-423.025667,-423.017178,-423.016234,-423.059721,9
51172,O=CCC12CC1COC2,2.871,75.75,-0.2491,-0.0256,0.2234,0.159083,31.176,-423.026237,-423.017834,-423.01689,-423.060155,9
51173,O=CCC12CC1OCC2,1.6346,75.32,-0.2317,-0.0235,0.2082,0.158872,31.412,-423.021875,-423.013422,-423.012478,-423.055861,9
51174,O=CCC12CC1OCO2,1.934,68.18,-0.2358,-0.0249,0.2109,0.134494,30.054,-458.94199,-458.933703,-458.932759,-458.975999,9
51175,O=CCC12CCCC1N2,3.3404,79.02,-0.2372,-0.018,0.2192,0.171761,32.01,-403.152944,-403.144433,-403.143489,-403.186935,9
51176,O=CCC12CCCC1O2,3.0143,75.42,-0.2488,-0.0246,0.2243,0.158764,31.456,-423.03809,-423.029617,-423.028673,-423.072096,9
51177,O=CCC12CN1CCC2,2.6752,79.01,-0.2389,-0.0224,0.2165,0.171328,31.983,-403.145482,-403.136992,-403.136047,-403.179422,9
51178,O=CCC12COCC1N2,2.6756,72.11,-0.2463,-0.0261,0.2202,0.147933,30.218,-439.07082,-439.062584,-439.06164,-439.104695,9
51179,O=CCC12COCC1O2,2.9848,68.73,-0.2572,-0.0329,0.2243,0.13458,29.809,-458.950536,-458.942256,-458.941312,-458.984556,9
51180,O=CNC12CC1CCC2,3.6379,79.47,-0.2422,0.032,0.2741,0.17279,32.065,-403.179474,-403.171116,-403.170171,-403.213065,9
51181,O=CNC12CC1COC2,4.0215,72.59,-0.251,0.0239,0.275,0.148724,30.423,-439.096979,-439.088826,-439.087881,-439.130735,9
51182,O=CNC12CC1OCC2,2.5971,72.07,-0.2316,0.0251,0.2567,0.148523,30.648,-439.093035,-439.084853,-439.083909,-439.126672,9
51183,O=COC12CC1CCC2,4.1696,76.05,-0.2671,0.0069,0.2741,0.159947,31.055,-423.052338,-423.044185,-423.043241,-423.085348,9
51184,O=COC12CC1COC2,2.9347,69.26,-0.269,-0.002,0.267,0.135884,29.411,-458.968321,-458.960382,-458.959438,-459.001273,9
51185,O=COC12CC1OCC2,3.4228,68.68,-0.2455,-0.0004,0.2451,0.135609,29.663,-458.96433,-458.956335,-458.955391,-458.997354,9
51186,N=COC12CC3C(C1)C23,3.278,77.58,-0.2483,0.0196,0.2678,0.148055,29.558,-401.890877,-401.883172,-401.882228,-401.924056,9
51187,N=COC12CC3C1N3C2,2.7103,73.83,-0.2411,0.0115,0.2526,0.136271,28.654,-417.927347,-417.919697,-417.918753,-417.9613,9
51188,O=CCC12CC3C(C1)C23,2.8318,79.12,-0.2456,-0.0223,0.2233,0.159033,30.348,-385.847847,-385.839942,-385.838998,-385.881262,9
51189,O=CCC12CC3C(C1)N23,2.4737,75.37,-0.2515,-0.0298,0.2217,0.147596,29.371,-401.899231,-401.891433,-401.890488,-401.93266,9
51190,O=CCC12CC3C(O1)C23,3.3402,71.72,-0.2414,-0.0258,0.2156,0.134623,29.084,-421.764413,-421.7567,-421.755755,-421.79769,9
51191,O=CCC12CC3C1N3C2,1.2737,75.28,-0.2423,-0.0295,0.2128,0.147391,29.414,-401.885271,-401.877478,-401.876533,-401.918673,9
51192,O=CNC12CC3C(C1)C23,3.6384,76.46,-0.241,0.027,0.268,0.14878,29.584,-401.920828,-401.913238,-401.912294,-401.953921,9
51193,O=CNC12CC3C1N3C2,4.5369,72.33,-0.2404,0.0143,0.2547,0.137171,28.649,-417.960409,-417.952976,-417.952032,-417.992819,9
51194,O=COC12CC3C(C1)C23,4.062,72.47,-0.2634,0.0011,0.2645,0.135759,28.586,-421.793536,-421.785974,-421.78503,-421.826983,9
51195,O=COC12CC3C1N3C2,2.9029,69.17,-0.2537,-0.0031,0.2505,0.124165,27.659,-437.829584,-437.822228,-437.821284,-437.862252,9
51196,N=COC12CC3C1CC23,3.3937,78.91,-0.2594,0.0202,0.2796,0.147913,29.25,-401.868826,-401.861186,-401.860242,-401.90176,9
51197,N=COC12CC3C1NC23,4.0989,75.21,-0.2407,0.0214,0.2621,0.13675,28.494,-417.902747,-417.895327,-417.894383,-417.935216,9
51198,N=COC12CC3C1OC23,3.7613,71.17,-0.2432,0.0135,0.2567,0.123376,28.078,-437.777518,-437.770033,-437.769089,-437.810587,9
51199,N=COC12CN3C1CC23,2.1183,75.31,-0.2572,0.014,0.2712,0.136091,28.54,-417.902059,-417.894468,-417.893524,-417.935153,9
51200,O=CCC12CC3C1CC23,2.7171,80.72,-0.2478,-0.0216,0.2262,0.158717,30.085,-385.824371,-385.816505,-385.815561,-385.85764,9
51201,O=CCC12CC3C1CN23,3.2987,76.99,-0.2364,-0.0236,0.2128,0.146929,29.426,-401.857239,-401.849454,-401.84851,-401.890485,9
51202,O=CCC12CC3C1OC23,1.9467,72.96,-0.2413,-0.0268,0.2145,0.134343,28.895,-421.737152,-421.729441,-421.728497,-421.770361,9
51203,O=CCC12CN3C1CC23,1.9738,77.0,-0.2364,-0.028,0.2083,0.14691,29.411,-401.854892,-401.847064,-401.84612,-401.888419,9
51204,O=CCC12NC3C1NC23,3.4026,73.34,-0.235,-0.0278,0.2072,0.135728,28.746,-417.893033,-417.88538,-417.884436,-417.926192,9
51205,O=CCC12NC3C1OC23,1.8852,69.3,-0.2478,-0.0338,0.214,0.122634,28.286,-437.76938,-437.761767,-437.760823,-437.802559,9
51206,O=CCC12OC3C1CC23,2.9019,72.57,-0.24,-0.0264,0.2136,0.134199,29.057,-421.739909,-421.732137,-421.731193,-421.77334,9
51207,O=CCC12OC3C1NC23,3.3975,69.08,-0.2455,-0.0278,0.2177,0.12254,28.405,-437.771331,-437.763645,-437.762701,-437.804797,9
51208,O=CCC12OC3C1OC23,2.3574,65.3,-0.2513,-0.0336,0.2177,0.109405,27.921,-457.646993,-457.63935,-457.638406,-457.680565,9
51209,O=CNC12CC3C1CC23,3.3759,77.11,-0.2497,0.0245,0.2742,0.148476,29.332,-401.898545,-401.890948,-401.890003,-401.931328,9
51210,O=CNC12CC3C1OC23,1.8562,70.05,-0.2429,0.0165,0.2594,0.124059,28.115,-437.809692,-437.802248,-437.801304,-437.843315,9
51211,O=CNC12CN3C1CC23,3.7631,73.34,-0.2416,0.0176,0.2592,0.136641,28.624,-417.930762,-417.923225,-417.922281,-417.963819,9
51212,O=COC12CC3C1CC23,4.0653,73.77,-0.2771,0.0022,0.2793,0.135657,28.279,-421.771456,-421.763994,-421.76305,-421.804236,9
51213,O=COC12CC3C1NC23,5.1283,70.11,-0.2467,0.0027,0.2495,0.124319,27.584,-437.804811,-437.797478,-437.796534,-437.837602,9
51214,O=COC12CC3C1OC23,4.0778,65.85,-0.2551,-0.0063,0.2488,0.111371,27.088,-457.681976,-457.674748,-457.673803,-457.714344,9
51215,O=COC12CN3C1CC23,2.4208,70.17,-0.2614,-0.0038,0.2576,0.123886,27.555,-437.80425,-437.796854,-437.79591,-437.837109,9
51216,N=COC12CC3CC1C23,3.3099,77.96,-0.251,0.0212,0.2722,0.148226,29.453,-401.88776,-401.880158,-401.879214,-401.920352,9
51217,N=COC12CC3OC1C23,1.7157,70.29,-0.235,0.0142,0.2492,0.123833,28.104,-437.798683,-437.791281,-437.790337,-437.831224,9
51218,N=COC12CN3CC1C23,2.9621,74.24,-0.2329,0.0135,0.2465,0.136505,28.593,-417.913112,-417.90562,-417.904676,-417.945691,9
51219,O=CCC12CC3CC1C23,2.9046,79.71,-0.2388,-0.0199,0.2188,0.159165,30.257,-385.848587,-385.840698,-385.839754,-385.881842,9
51220,O=CCC12CC3CC1N23,3.0846,75.83,-0.2399,-0.0232,0.2166,0.147744,29.341,-401.900154,-401.892367,-401.891423,-401.933324,9
51221,O=CCC12CC3CN1C23,3.2739,75.95,-0.2364,-0.0212,0.2152,0.147544,29.372,-401.888834,-401.881077,-401.880133,-401.921994,9
51222,O=CCC12CC3OC1C23,2.659,72.03,-0.2382,-0.026,0.2122,0.134799,28.916,-421.760424,-421.752735,-421.751791,-421.7936,9
51223,O=CCC12CN3CC1C23,2.3886,75.94,-0.2316,-0.0265,0.2051,0.147469,29.406,-401.87478,-401.867,-401.866056,-401.908029,9
51224,O=CCC12OC3CC1C23,3.1271,72.02,-0.235,-0.0232,0.2118,0.134659,29.033,-421.764386,-421.756616,-421.755671,-421.797863,9
51225,O=CNC12CC3CC1C23,3.5558,76.63,-0.2368,0.0267,0.2635,0.149012,29.357,-401.919874,-401.912334,-401.91139,-401.952509,9
51226,O=CNC12CC3OC1C23,2.2986,68.67,-0.2323,0.0169,0.2492,0.124561,28.073,-437.832641,-437.825282,-437.824338,-437.86515,9
51227,O=CNC12CN3CC1C23,2.8488,72.83,-0.2295,0.0188,0.2482,0.137326,28.485,-417.946118,-417.938708,-417.937763,-417.978647,9
51228,O=COC12CC3CC1C23,4.0157,72.88,-0.2609,0.0022,0.2631,0.13599,28.465,-421.790626,-421.783207,-421.782263,-421.822995,9
51229,O=COC12CC3OC1C23,2.93,65.36,-0.2453,-0.0054,0.2399,0.111586,27.116,-457.701041,-457.693832,-457.692888,-457.733319,9
51230,O=COC12CN3CC1C23,2.8326,69.23,-0.241,-0.0059,0.235,0.124264,27.609,-437.815562,-437.808253,-437.807309,-437.847912,9
51231,N=COC12CCC1CC2,3.3984,81.08,-0.2506,0.0234,0.274,0.170812,32.34,-403.121377,-403.112552,-403.111607,-403.156838,9
51232,N=COC12CCC1OC2,3.0665,74.0,-0.2537,0.0121,0.2658,0.147053,30.617,-439.040558,-439.032119,-439.031175,-439.074846,9
51233,O=CCC12CCC1CC2,2.7277,82.66,-0.2413,-0.0208,0.2205,0.182008,32.979,-387.076148,-387.067216,-387.066271,-387.111457,9
51234,O=CCC12CCC1CO2,3.4437,75.69,-0.244,-0.023,0.2209,0.158138,31.425,-423.00242,-422.993804,-422.99286,-423.037002,9
51235,O=CCC12CCC1OC2,1.019,75.51,-0.2479,-0.0294,0.2185,0.158216,31.285,-422.997877,-422.989274,-422.98833,-423.032458,9
51236,O=CCC12CNC1CO2,3.2816,72.45,-0.2311,-0.0269,0.2042,0.146826,30.775,-439.039037,-439.030573,-439.029629,-439.073422,9
51237,O=CCC12COC1CN2,2.1748,72.25,-0.2341,-0.0295,0.2045,0.146992,30.567,-439.03924,-439.030811,-439.029867,-439.073637,9
51238,O=CCC12COC1CO2,2.6306,68.67,-0.2525,-0.0328,0.2197,0.134261,29.734,-458.920834,-458.912521,-458.911577,-458.955232,9
51239,O=CNC12CCC1CC2,3.6101,79.36,-0.2413,0.0302,0.2715,0.171587,32.356,-403.149991,-403.141333,-403.140389,-403.184477,9
51240,O=CNC12CCC1OC2,2.8967,72.3,-0.2469,0.0198,0.2667,0.147683,30.683,-439.071167,-439.062786,-439.061842,-439.105405,9
51241,O=COC12CCC1CC2,4.1393,75.94,-0.2678,0.0056,0.2734,0.158557,31.361,-423.024389,-423.015731,-423.014786,-423.059769,9
51242,O=COC12CCC1OC2,3.1032,68.99,-0.2622,-0.0063,0.2559,0.134778,29.637,-458.943091,-458.934811,-458.933867,-458.977418,9
51243,N=C1OCC(CC=O)=C1,1.9795,76.89,-0.2489,-0.0559,0.193,0.123824,29.567,-437.917651,-437.909262,-437.908318,-437.952611,9
51244,N=C1OCC(NC=O)=C1,6.1874,75.08,-0.2344,-0.04,0.1944,0.113847,28.66,-453.993982,-453.986144,-453.9852,-454.026894,9
51245,[NH2+]=CNC1=CC(=O)N[CH-]1,11.5814,105.83,-0.1216,-0.0476,0.074,0.12391,33.724,-434.057513,-434.048571,-434.047627,-434.091047,9
51246,[NH2+]=CNC1=CC(=O)O[CH-]1,14.1106,98.54,-0.133,-0.0621,0.0709,0.111443,32.183,-453.928733,-453.92018,-453.919236,-453.961926,9
51247,C1CC(=O)C=C1CC=O,2.2305,78.63,-0.241,-0.0622,0.1788,0.134844,30.619,-421.877834,-421.869112,-421.868168,-421.913358,9
51248,C1C(=CC(=O)N1)CC=O,2.4883,74.03,-0.248,-0.0534,0.1946,0.123708,30.243,-437.94278,-437.934073,-437.933129,-437.97823,9
51249,C1CC(=O)C=C1NC=O,3.8304,78.8,-0.2324,-0.0498,0.1826,0.125251,29.459,-437.958893,-437.950802,-437.949858,-437.99228,9
51250,C1C(=CC(=O)N1)NC=O,7.1202,72.3,-0.2417,-0.0379,0.2038,0.113836,29.279,-454.019102,-454.010999,-454.010055,-454.052341,9
51251,O=CCC1=CC2CC1C2,2.5608,82.39,-0.2252,-0.0291,0.1961,0.159794,30.177,-385.868041,-385.860112,-385.859168,-385.901781,9
51252,O=CCC1=CC2CC1O2,1.1612,74.22,-0.2347,-0.0332,0.2014,0.135298,29.014,-421.78201,-421.774198,-421.773253,-421.815684,9
51253,O=CNC1=CC2CC1C2,3.6142,80.78,-0.2012,-0.0054,0.1958,0.149767,29.316,-401.943768,-401.936323,-401.935379,-401.976008,9
51254,O=CNC1=CC2CC1O2,3.3554,72.7,-0.215,-0.0173,0.1977,0.125386,28.066,-437.859046,-437.851752,-437.850808,-437.891238,9
51255,O=CNC1=NC2CC1C2,5.3295,76.53,-0.2377,-0.0191,0.2187,0.138245,28.228,-418.003445,-417.996083,-417.995138,-418.035896,9
51256,O=COC1=NC2CC1C2,3.8268,71.18,-0.2634,-0.0302,0.2332,0.125377,27.278,-437.880914,-437.873525,-437.872581,-437.914335,9
51257,O=CCC1=CC2CC2C1,2.5966,82.73,-0.2277,-0.0268,0.2009,0.159251,31.154,-385.900276,-385.891943,-385.890999,-385.934546,9
51258,O=CCC1=CC2CN2C1,2.9654,79.13,-0.2235,-0.0328,0.1907,0.147473,30.21,-401.935119,-401.926926,-401.925982,-401.969266,9
51259,O=CCC1=CC2NC2C1,2.9128,79.12,-0.2327,-0.0297,0.203,0.147805,30.356,-401.938809,-401.930604,-401.92966,-401.973096,9
51260,O=CCC1=CC2OC2C1,1.9317,74.86,-0.2442,-0.0376,0.2066,0.134981,29.631,-421.822097,-421.813976,-421.813032,-421.85643,9
51261,O=CCC1=NC2CC2O1,3.6767,69.85,-0.2507,-0.0252,0.2255,0.123719,28.622,-437.890398,-437.882526,-437.881581,-437.9242,9
51262,O=CNC1=CC2CC2C1,2.9818,82.29,-0.2066,-0.0032,0.2034,0.149441,30.194,-401.976554,-401.968732,-401.967788,-402.009356,9
51263,O=CNC1=CC2CN2C1,4.147,78.63,-0.2089,-0.0118,0.1971,0.137721,29.219,-418.011844,-418.004194,-418.00325,-418.044434,9
51264,O=CNC1=CC2NC2C1,2.9964,78.63,-0.2132,-0.0082,0.205,0.138035,29.366,-418.015961,-418.008293,-418.007349,-418.048612,9
51265,O=CNC1=CC2OC2C1,3.2301,74.27,-0.2232,-0.0188,0.2044,0.125204,28.645,-437.899985,-437.892416,-437.891471,-437.932563,9
51266,O=CNC1=NC2CC2C1,5.1129,76.83,-0.2328,-0.0157,0.2171,0.137443,29.336,-418.030557,-418.022795,-418.021851,-418.063479,9
51267,O=CNC1=NC2CC2N1,0.6032,72.56,-0.2088,-0.0146,0.1942,0.126569,28.731,-434.094627,-434.087138,-434.086194,-434.126828,9
51268,O=CNC1=NC2CC2O1,4.2393,68.7,-0.2388,-0.0139,0.2249,0.113642,27.634,-453.961336,-453.953894,-453.952949,-453.994005,9
51269,O=COC1=NC2CC2C1,3.9911,71.56,-0.2575,-0.0264,0.2311,0.124744,28.297,-437.909845,-437.90221,-437.901266,-437.942681,9
51270,N=C1CN=C(CC=O)N1,3.4988,73.36,-0.2394,-0.0297,0.2097,0.123863,30.551,-434.101174,-434.092482,-434.091538,-434.136208,9
51271,N=C1CN=C(NC=O)N1,3.5219,71.9,-0.2293,-0.032,0.1973,0.114837,28.706,-450.186033,-450.178251,-450.177306,-450.218791,9
51272,C1C=C(CC1=O)CC=O,3.5008,76.23,-0.2477,-0.0389,0.2089,0.133935,30.996,-421.869967,-421.861212,-421.860268,-421.905464,9
51273,C1C=C(NC1=O)CC=O,5.3345,72.49,-0.2142,-0.0443,0.17,0.123387,30.3,-437.944767,-437.936421,-437.935477,-437.978478,9
51274,C1C(=CNC1=O)CC=O,4.3018,74.01,-0.2206,-0.0345,0.1862,0.123301,30.543,-437.941526,-437.932918,-437.931974,-437.976496,9
51275,C1C(=O)NC(=N1)CC=O,2.0991,67.9,-0.2512,-0.0335,0.2177,0.111901,29.347,-454.005053,-453.996683,-453.995739,-454.039598,9
51276,C1C(=O)OC(=N1)CC=O,1.2057,63.74,-0.266,-0.0389,0.2271,0.099434,27.999,-473.881865,-473.873768,-473.872824,-473.91615,9
51277,C1C=C(CC1=O)NC=O,5.1186,75.67,-0.2296,-0.0198,0.2098,0.124144,29.983,-437.9465,-437.93827,-437.937325,-437.980357,9
51278,C1C(=CNC1=O)NC=O,2.6666,72.12,-0.201,-0.0167,0.1843,0.11339,29.729,-454.015592,-454.007477,-454.006532,-454.048747,9
51279,C1C(=O)CN=C1NC=O,4.2001,69.94,-0.238,-0.0349,0.2031,0.11221,29.203,-453.997784,-453.98958,-453.988636,-454.031706,9
51280,C1C(=O)NC(=N1)NC=O,4.6667,66.49,-0.2479,-0.0298,0.2181,0.101396,28.731,-470.07335,-470.065187,-470.064243,-470.107717,9
51281,C1C(=O)CN=C1OC=O,1.3532,65.08,-0.2555,-0.0449,0.2106,0.099367,28.247,-473.876477,-473.868323,-473.867379,-473.910683,9
51282,O=CCC1=CCC2CC12,2.5457,82.53,-0.2288,-0.0282,0.2006,0.159295,31.126,-385.900546,-385.892219,-385.891275,-385.934847,9
51283,O=CCC1=CCC2NC12,2.1102,79.25,-0.2341,-0.0314,0.2027,0.147947,30.289,-401.939007,-401.930825,-401.929881,-401.973166,9
51284,O=CCC1=CCC2OC12,1.8058,74.91,-0.2411,-0.0306,0.2105,0.134882,29.695,-421.820824,-421.81269,-421.811745,-421.854846,9
51285,O=CCC1=CCN2CC12,2.9331,79.0,-0.2247,-0.0344,0.1903,0.147526,30.183,-401.935232,-401.927042,-401.926098,-401.969461,9
51286,O=CNC1=CCC2CC12,2.9703,81.88,-0.2088,-0.0033,0.2055,0.149497,30.129,-401.97599,-401.968158,-401.967214,-402.008843,9
51287,O=CNC1=CCC2NC12,2.5838,78.49,-0.2148,-0.007,0.2078,0.138149,29.286,-418.014882,-418.007209,-418.006265,-418.047574,9
51288,O=CNC1=CCC2OC12,4.0712,74.55,-0.2231,-0.0162,0.2069,0.125256,28.594,-437.897291,-437.889696,-437.888752,-437.929999,9
51289,O=CNC1=CCN2CC12,3.946,78.13,-0.2113,-0.0114,0.1999,0.137697,29.207,-418.01073,-418.003042,-418.002097,-418.043439,9
51290,O=CNC1=NCC2CC12,5.2588,76.33,-0.241,-0.0136,0.2274,0.13776,29.195,-418.031041,-418.023265,-418.022321,-418.063998,9
51291,O=CNC1=NCC2CN12,4.407,72.55,-0.2435,-0.0163,0.2272,0.12621,28.141,-434.074632,-434.06704,-434.066095,-434.107362,9
51292,O=CNC1=NCC2NC12,5.8978,73.02,-0.2377,-0.0183,0.2194,0.126224,28.444,-434.066708,-434.059066,-434.058122,-434.099537,9
51293,O=CNC1=NCC2OC12,4.4575,69.11,-0.2428,-0.0291,0.2137,0.113353,27.698,-453.9487,-453.941156,-453.940212,-453.981485,9
51294,O=COC1=NCC2CC12,4.2582,71.4,-0.2685,-0.0239,0.2446,0.125024,28.185,-437.910095,-437.902424,-437.90148,-437.943035,9
51295,O=COC1=NCC2NC12,4.6587,67.99,-0.2563,-0.0306,0.2258,0.113423,27.449,-453.945564,-453.937937,-453.936993,-453.979141,9
51296,O=COC1=NCC2OC12,4.0154,64.12,-0.2643,-0.0404,0.2239,0.100583,26.695,-473.82635,-473.818858,-473.817913,-473.859477,9
51297,N=C1OCC=C1CC=O,3.7759,74.75,-0.2422,-0.0409,0.2013,0.124039,29.556,-437.920213,-437.911938,-437.910994,-437.954252,9
51298,N=C1OCC=C1NC=O,1.2001,72.68,-0.2384,-0.0358,0.2026,0.114359,28.271,-454.001077,-453.993408,-453.992463,-454.033684,9
51299,[NH2+]=CNC1=CN[CH-]C1=O,3.57,81.09,-0.1789,0.0086,0.1875,0.125518,32.552,-434.098842,-434.090215,-434.089271,-434.13225,9
51300,C1CN=C(C1=O)NC=N,1.2607,76.46,-0.2399,-0.0635,0.1764,0.125664,29.65,-434.104158,-434.095921,-434.094977,-434.137746,9
51301,C1CC(=O)C(=C1)CC=O,4.0645,76.93,-0.2453,-0.0534,0.1919,0.134906,30.668,-421.879225,-421.870537,-421.869593,-421.914061,9
51302,C1C=C(C(=O)N1)CC=O,4.9598,73.08,-0.2429,-0.0378,0.2052,0.123967,30.197,-437.945543,-437.936988,-437.936044,-437.979961,9
51303,C1C=C(C(=O)O1)CC=O,4.3371,69.21,-0.2543,-0.0542,0.2,0.111829,28.58,-457.821151,-457.813016,-457.812072,-457.855181,9
51304,C1CC(=O)C(=C1)NC=O,1.4748,75.55,-0.24,-0.0513,0.1887,0.125329,29.278,-437.960354,-437.952317,-437.951373,-437.993557,9
51305,C1C=C(C(=O)N1)NC=O,2.2775,71.16,-0.2384,-0.0328,0.2056,0.114358,28.845,-454.026675,-454.018745,-454.017801,-454.059613,9
51306,C1C=C(C(=O)O1)NC=O,1.1138,67.16,-0.2529,-0.0493,0.2036,0.102188,27.276,-473.901479,-473.893952,-473.893008,-473.934043,9
51307,C1CN=C(C1=O)NC=O,2.9071,71.2,-0.2495,-0.0748,0.1747,0.113238,28.593,-454.004486,-453.996423,-453.995479,-454.038015,9
51308,C1CN=C(C1=O)OC=O,4.8873,66.11,-0.2611,-0.0829,0.1783,0.100009,27.988,-473.872328,-473.864158,-473.863214,-473.906534,9
51309,C1CCC(=CC1)CC=O,2.5862,86.5,-0.2329,-0.0265,0.2064,0.18326,33.195,-387.126954,-387.118024,-387.117079,-387.16166,9
51310,C1COCC(=C1)CC=O,3.3773,79.69,-0.2406,-0.0322,0.2083,0.159108,31.683,-423.041548,-423.032815,-423.031871,-423.076316,9
51311,C1COCC=C1CC=O,2.0063,79.54,-0.2392,-0.0331,0.2061,0.159141,31.644,-423.041994,-423.033294,-423.03235,-423.076528,9
51312,C1CN=C(OC1)CC=O,4.6268,74.49,-0.2434,-0.0131,0.2303,0.147812,30.797,-439.114457,-439.105885,-439.10494,-439.148865,9
51313,C1CCC(=CC1)NC=O,3.0647,86.0,-0.2129,0.0022,0.215,0.173241,32.286,-403.201896,-403.193364,-403.19242,-403.235783,9
51314,C1COCC(=C1)NC=O,3.9849,79.13,-0.221,-0.0055,0.2156,0.149246,30.724,-439.116694,-439.108459,-439.107515,-439.150098,9
51315,C1COCC=C1NC=O,3.3021,78.95,-0.2206,-0.0052,0.2153,0.149171,30.714,-439.116893,-439.108595,-439.107651,-439.150657,9
51316,C1CN=C(OC1)NC=O,4.7765,72.86,-0.2374,-0.0019,0.2355,0.137675,29.807,-455.186555,-455.178316,-455.177372,-455.220276,9
51317,C1CN=C(CN1)NC=O,2.3018,77.68,-0.2172,-0.0159,0.2013,0.150596,30.525,-435.29925,-435.291062,-435.290118,-435.332532,9
51318,C1COCC(=N1)NC=O,2.3923,74.32,-0.2412,-0.0205,0.2206,0.137789,29.595,-455.177792,-455.169775,-455.168831,-455.210833,9
51319,C1CCN=C(C1)OC=O,4.6452,75.41,-0.2537,-0.0168,0.2369,0.148523,30.562,-439.136235,-439.12786,-439.126915,-439.169916,9
51320,C1CN=C(CN1)OC=O,3.8994,71.77,-0.229,-0.0207,0.2083,0.13725300000000001,29.927,-455.17107,-455.162797,-455.161853,-455.204673,9
51321,C1COCC(=N1)OC=O,3.6194,68.54,-0.2519,-0.0261,0.2259,0.124423,28.992,-475.048487,-475.040357,-475.039413,-475.081994,9
51322,N=COC1C2C3C1CN23,3.0507,74.23,-0.2446,0.018,0.2626,0.136775,28.106,-417.922497,-417.915018,-417.914074,-417.955329,9
51323,N=COC1C2C3CC1C23,3.5435,78.24,-0.255,0.028,0.283,0.148694,28.933,-401.893338,-401.885756,-401.884812,-401.926637,9
51324,N=COC1C2C3CC1N23,1.671,74.51,-0.2586,0.0207,0.2794,0.137232,27.981,-417.940349,-417.932865,-417.931921,-417.973642,9
51325,N=COC1C2C3OC1C23,1.1008,68.84,-0.2359,0.0263,0.2622,0.124822,27.245,-437.809054,-437.801946,-437.801002,-437.841295,9
51326,O=CCC1C2C3C1CN23,1.2225,75.44,-0.2416,-0.0262,0.2154,0.147696,28.939,-401.882094,-401.874392,-401.873447,-401.915517,9
51327,O=CCC1C2C3CC1C23,2.9485,78.99,-0.2427,-0.0184,0.2243,0.15946,29.85,-385.844635,-385.83683,-385.835886,-385.878254,9
51328,O=CCC1C2C3CC1N23,1.8507,75.08,-0.248,-0.0265,0.2215,0.148141,28.834,-401.893732,-401.886043,-401.885099,-401.927247,9
51329,O=CCC1C2C3CN1C23,3.7448,75.25,-0.2328,-0.0191,0.2137,0.147771,29.036,-401.872531,-401.864897,-401.863953,-401.90573,9
51330,O=CCC1C2C3OC1C23,3.4402,71.62,-0.2405,-0.0194,0.2211,0.135102,28.484,-421.759141,-421.751521,-421.750577,-421.792559,9
51331,O=CCC1C2CC3C2N13,3.8563,75.67,-0.2386,-0.0184,0.2202,0.147735,29.043,-401.884153,-401.876423,-401.875479,-401.9176,9
51332,O=CCN1C2C3CC1C23,3.1203,75.99,-0.2235,-0.0226,0.2009,0.14721,29.236,-401.876592,-401.868923,-401.867979,-401.909676,9
51333,O=CNC1C2C3C1CN23,3.3777,73.55,-0.2369,0.0259,0.2628,0.137504,28.206,-417.95456,-417.947122,-417.946178,-417.987594,9
51334,O=CNC1C2C3CC1C23,3.7493,77.02,-0.2467,0.0303,0.277,0.149466,29.001,-401.922944,-401.915452,-401.914508,-401.955778,9
51335,O=CNC1C2C3CC1N23,4.1608,73.12,-0.2514,0.0213,0.2727,0.137957,28.06,-417.970413,-417.963,-417.962055,-418.003298,9
51336,O=CNC1C2C3OC1C23,3.0943,69.55,-0.2427,0.0264,0.2691,0.125251,27.416,-437.83877,-437.831593,-437.830649,-437.871194,9
51337,O=COC1C2C3C1CN23,2.9441,69.98,-0.2523,0.0027,0.255,0.124503,27.141,-437.825691,-437.818352,-437.817407,-437.858873,9
51338,O=COC1C2C3CC1C23,4.3235,73.5,-0.2655,0.0114,0.2769,0.136553,27.915,-421.796924,-421.789572,-421.788627,-421.82969,9
51339,O=COC1C2C3CC1N23,2.2347,69.65,-0.2648,0.0018,0.2666,0.125054,26.976,-437.843453,-437.836199,-437.835255,-437.876107,9
51340,O=COC1C2C3OC1C23,5.5595,64.61,-0.2598,0.016,0.2758,0.112394,26.48,-457.706374,-457.699365,-457.69842,-457.738354,9
51341,N=COC1C2C3CC2C13,3.3421,79.77,-0.2541,0.0266,0.2807,0.148141,28.729,-401.865373,-401.857767,-401.856822,-401.89875,9
51342,N=COC1C2C3CN2C13,1.6533,76.16,-0.244,0.0198,0.2638,0.136312,28.02,-417.893207,-417.885683,-417.884739,-417.926595,9
51343,N=COC1C2C3OC2C13,3.4069,71.29,-0.2417,0.0186,0.2604,0.123616,27.593,-437.775308,-437.76788,-437.766936,-437.808555,9
51344,O=CCC1C2C3CC2C13,2.7273,80.79,-0.2463,-0.0187,0.2276,0.158946,29.62,-385.820151,-385.812358,-385.811413,-385.853591,9
51345,O=CCC1C2C3CC2N13,3.7604,77.39,-0.2356,-0.0203,0.2154,0.14715,29.002,-401.852793,-401.845066,-401.844122,-401.886102,9
51346,O=CCC1C2C3CN2C13,2.0351,77.09,-0.2386,-0.0251,0.2135,0.147161,28.893,-401.850514,-401.842803,-401.841858,-401.883927,9
51347,O=CCC1C2C3OC2C13,0.9992,72.68,-0.2424,-0.027,0.2154,0.134505,28.483,-421.730636,-421.722995,-421.722051,-421.763994,9
51348,O=CCN1C2C3CC2C13,3.0274,77.27,-0.2292,-0.0221,0.2071,0.14662,29.144,-401.848479,-401.840791,-401.839847,-401.881608,9
51349,O=CCN1C2C3NC2C13,1.7155,73.23,-0.2315,-0.0264,0.2051,0.135129,28.452,-417.880311,-417.872741,-417.871797,-417.913374,9
51350,O=CCN1C2C3OC2C13,1.7413,69.06,-0.243,-0.0301,0.2128,0.121994,28.007,-437.756601,-437.749089,-437.748144,-437.789633,9
51351,O=CNC1C2C3CC2C13,3.7828,79.03,-0.2458,0.0315,0.2773,0.148872,28.832,-401.89537,-401.887843,-401.886899,-401.92841,9
51352,O=CNC1C2C3CN2C13,4.7402,75.41,-0.2426,0.0244,0.267,0.136904,28.16,-417.923576,-417.916114,-417.91517,-417.956626,9
51353,O=CNC1C2C3OC2C13,2.427,70.55,-0.2387,0.0235,0.2622,0.124335,27.739,-437.805229,-437.79786,-437.796916,-437.83819,9
51354,O=COC1C2C3CC2C13,4.1001,75.21,-0.2749,0.0106,0.2855,0.135954,27.732,-421.768947,-421.761552,-421.760607,-421.801984,9
51355,O=COC1C2C3CN2C13,2.7107,71.58,-0.2497,0.0024,0.2521,0.124115,27.022,-437.796334,-437.789023,-437.788079,-437.829293,9
51356,O=COC1C2C3OC2C13,3.1785,66.84,-0.2487,0.0022,0.2509,0.111407,26.601,-457.67847,-457.67125,-457.670306,-457.711419,9
51357,N=COC1C2C3CC3C12,3.5483,77.28,-0.218,0.0201,0.2381,0.14754,30.253,-401.858913,-401.850947,-401.850002,-401.892525,9
51358,N=COC1C2C3CN3C12,2.7865,74.41,-0.2337,0.0131,0.2468,0.135837,29.317,-417.89608,-417.888254,-417.88731,-417.929529,9
51359,N=COC1C2C3NC3C12,5.218,73.47,-0.2163,0.0418,0.2581,0.136054,29.425,-417.893764,-417.886109,-417.885164,-417.926339,9
51360,N=COC1C2C3OC3C12,5.101,69.58,-0.238,0.0311,0.2691,0.123279,28.64,-437.779174,-437.771604,-437.77066,-437.811775,9
51361,O=CCC1C2C3CC3C12,3.0347,79.91,-0.2151,-0.021,0.194,0.158388,31.225,-385.811659,-385.803471,-385.802527,-385.84552,9
51362,O=CCC1C2C3CC3N12,2.4341,76.37,-0.227,-0.0279,0.199,0.146636,30.376,-401.849093,-401.841054,-401.84011,-401.882672,9
51363,O=CCC1C2C3CN3C12,1.3157,76.51,-0.2298,-0.0277,0.2022,0.146769,30.24,-401.849931,-401.841904,-401.84096,-401.883538,9
51364,O=CCC1C2C3NC3C12,4.5144,76.24,-0.2137,-0.0116,0.2021,0.146544,30.484,-401.854589,-401.846504,-401.84556,-401.888694,9
51365,O=CCC1C2C3OC3C12,4.2211,72.12,-0.2348,-0.0173,0.2175,0.133903,29.663,-421.740397,-421.732419,-421.731475,-421.774533,9
51366,O=CCN1C2C3CC3C12,3.3722,76.34,-0.2212,-0.0219,0.1992,0.145774,30.792,-401.847973,-401.839754,-401.83881,-401.882539,9
51367,O=CCN1C2C3NC3C12,4.949,72.76,-0.2129,-0.0124,0.2005,0.134029,30.01,-417.889781,-417.881716,-417.880772,-417.924083,9
51368,O=CCN1C2C3OC3C12,4.4277,68.72,-0.2282,-0.0184,0.2098,0.121388,29.153,-437.774459,-437.766505,-437.765561,-437.809043,9
51369,O=CNC1C2C3CC3C12,3.7176,76.83,-0.217,0.0274,0.2445,0.148321,30.28,-401.887494,-401.879671,-401.878727,-401.920559,9
51370,O=CNC1C2C3CN3C12,3.9419,73.9,-0.2331,0.0194,0.2526,0.136695,29.272,-417.925152,-417.917494,-417.91655,-417.958053,9
51371,O=CNC1C2C3NC3C12,5.4703,74.47,-0.2269,0.037,0.2639,0.137181,29.053,-417.935965,-417.928521,-417.927577,-417.968332,9
51372,O=CNC1C2C3OC3C12,4.1229,70.22,-0.241,0.0274,0.2684,0.124313,28.454,-437.819932,-437.812536,-437.811592,-437.85232,9
51373,O=COC1C2C3CC3C12,4.1499,73.02,-0.2249,0.0024,0.2274,0.135255,29.301,-421.761616,-421.753801,-421.752857,-421.795565,9
51374,O=COC1C2C3CN3C12,3.395,70.66,-0.2376,-0.0013,0.2363,0.1236,28.335,-437.798532,-437.790904,-437.78996,-437.831879,9
51375,O=COC1C2C3NC3C12,5.7802,68.43,-0.2246,0.0273,0.2519,0.123963,28.364,-437.798345,-437.79094,-437.789996,-437.830546,9
51376,O=COC1C2C3OC3C12,5.8586,64.58,-0.2497,0.0171,0.2668,0.111156,27.602,-457.683015,-457.675688,-457.674743,-457.715221,9
51377,N=C1OC2C(CC=O)C12,2.5186,71.55,-0.2555,-0.0328,0.2226,0.12295,29.486,-437.857622,-437.84944,-437.848495,-437.891941,9
51378,N=C1OC2C(NC=O)C12,2.9128,69.46,-0.2539,0.0003,0.2542,0.112621,28.669,-453.929955,-453.922141,-453.921197,-453.96342,9
51379,N=C1OC2C(OC=O)C12,4.8677,64.24,-0.2791,-0.0101,0.269,0.099811,27.524,-473.796963,-473.789374,-473.78843,-473.829829,9
51380,N=COC1C2CC(=O)C12,3.9173,71.59,-0.2505,-0.0209,0.2296,0.123412,29.499,-437.863462,-437.855355,-437.85441,-437.897258,9
51381,N=COC1C2NC(=O)C12,3.9153,67.46,-0.2598,-0.0095,0.2503,0.112547,28.545,-453.920871,-453.913,-453.912056,-453.954312,9
51382,N=COC1C2OC(=N)C12,4.6929,69.09,-0.2702,-0.001,0.2692,0.112006,28.52,-453.894328,-453.886513,-453.885569,-453.927577,9
51383,N=COC1C2OC(=O)C12,5.5654,64.0,-0.2786,-0.0181,0.2605,0.099934,27.509,-473.797203,-473.789538,-473.788594,-473.830398,9
51384,O=CCC1C2CC(=O)C12,3.5491,73.76,-0.2512,-0.0281,0.2231,0.134293,30.45,-421.821201,-421.812804,-421.811859,-421.855725,9
51385,O=CCC1C2CC(=O)N12,4.3875,69.39,-0.2538,-0.0334,0.2204,0.122702,29.595,-437.867672,-437.85943,-437.858485,-437.90185,9
51386,O=CCC1C2N1CC2=O,3.0349,69.78,-0.2515,-0.0421,0.2094,0.12278,29.464,-437.854574,-437.846427,-437.845482,-437.88857,9
51387,O=CCC1C2NC(=O)C12,3.4933,68.71,-0.2475,-0.0361,0.2113,0.123484,29.353,-437.881927,-437.873832,-437.872888,-437.915853,9
51388,O=CCC1C2OC(=O)C12,3.445,66.24,-0.2615,-0.0405,0.2209,0.110912,28.475,-457.760601,-457.752568,-457.751624,-457.794852,9
51389,O=CCN1C2CC(=O)C12,4.0417,70.21,-0.2441,-0.0369,0.2072,0.121907,29.8,-437.850749,-437.842439,-437.841495,-437.885174,9
51390,O=CNC1C2CC(=O)C12,1.3515,70.39,-0.2524,-0.0246,0.2277,0.123984,29.603,-437.894737,-437.886616,-437.885672,-437.928905,9
51391,O=CNC1C2NC(=O)C12,3.6273,65.65,-0.2531,-0.0004,0.2526,0.113446,28.442,-453.954104,-453.946377,-453.945433,-453.987046,9
51392,O=CNC1C2OC(=O)C12,2.5652,64.2,-0.2645,-0.018,0.2465,0.100601,27.636,-473.833485,-473.825851,-473.824906,-473.866787,9
51393,O=COC1C2CC(=O)C12,4.947,66.73,-0.2576,-0.0278,0.2298,0.111115,28.554,-457.765267,-457.757321,-457.756377,-457.798928,9
51394,O=COC1C2NC(=O)C12,4.9466,62.64,-0.2657,-0.0191,0.2466,0.100236,27.609,-473.822519,-473.814809,-473.813865,-473.85579,9
51395,O=COC1C2OC(=O)C12,5.9933,59.23,-0.2915,-0.0256,0.2658,0.087734,26.521,-493.699353,-493.691913,-493.690968,-493.732158,9
51396,N=COC1C2CC1C2=O,1.5348,72.32,-0.2512,-0.0077,0.2435,0.124008,28.898,-437.837884,-437.829987,-437.829043,-437.871352,9
51397,N=COC1C2NC1C2=O,2.6134,67.89,-0.2528,-0.0083,0.2445,0.112949,27.893,-453.87473,-453.867176,-453.866232,-453.907469,9
51398,N=COC1C2OC1C2=O,3.1124,65.65,-0.2686,-0.0332,0.2353,0.098809,27.944,-473.737095,-473.729196,-473.728251,-473.770868,9
51399,O=CCC1C2CC1C2=O,2.107,73.78,-0.2481,-0.0331,0.215,0.134905,29.798,-421.793402,-421.78525,-421.784306,-421.827484,9
51400,O=CCC1C2NC1C2=O,1.8902,71.44,-0.2561,-0.0296,0.2265,0.123342,29.077,-437.830045,-437.821987,-437.821043,-437.863874,9
51401,O=CCC1C2OC1C2=O,0.6493,67.35,-0.2628,-0.0373,0.2255,0.109979,28.736,-457.701741,-457.693691,-457.692747,-457.73555,9
51402,O=CCN1C2CC1C2=O,3.6617,71.09,-0.2596,-0.0338,0.2258,0.122237,29.4,-437.824792,-437.81667,-437.815725,-437.858636,9
51403,O=CNC1C2CC1C2=O,4.9205,71.89,-0.2444,-0.0064,0.238,0.124597,29.157,-437.866337,-437.858421,-437.857477,-437.90046,9
51404,O=CNC1C2NC1C2=O,3.7962,69.2,-0.2497,-0.0166,0.233,0.11334,28.121,-453.905174,-453.897517,-453.896572,-453.938261,9
51405,O=CNC1C2OC1C2=O,2.8639,65.08,-0.2585,-0.0323,0.2262,0.099889,27.83,-473.775401,-473.767718,-473.766774,-473.808598,9
51406,O=COC1C2CC1C2=O,0.8305,68.2,-0.2571,-0.0139,0.2432,0.111652,27.972,-457.740206,-457.73242,-457.731476,-457.774687,9
51407,O=COC1C2NC1C2=O,2.2882,64.41,-0.2709,-0.0278,0.2431,0.100259,27.241,-473.769065,-473.761515,-473.76057,-473.801828,9
51408,O=COC1C2OC1C2=O,2.0764,60.55,-0.2811,-0.0447,0.2364,0.086787,26.949,-493.63901,-493.631408,-493.630464,-493.671932,9
51409,N=COC1C2CC1C=C2,3.099,80.12,-0.2389,0.0045,0.2434,0.148707,29.432,-401.907745,-401.900072,-401.899128,-401.941026,9
51410,N=COC1C2NC1C=C2,4.2778,76.4,-0.234,-0.0106,0.2234,0.137703,28.646,-417.942542,-417.935028,-417.934084,-417.975453,9
51411,N=COC1C2C=CC1O2,1.6273,71.53,-0.2484,-0.0098,0.2386,0.124266,28.112,-437.822498,-437.814952,-437.814007,-437.856466,9
51412,O=CCC1C2C=CC1C2,2.9422,80.71,-0.2363,-0.0202,0.216,0.159725,30.19,-385.862487,-385.854656,-385.853712,-385.895807,9
51413,O=CCC1C2C=CC1O2,2.3603,72.54,-0.2449,-0.03,0.2149,0.135273,28.957,-421.777252,-421.769561,-421.768617,-421.810608,9
51414,O=CCN1C2CC1C=C2,3.0396,77.24,-0.2251,-0.0222,0.2029,0.147079,29.861,-401.88673,-401.878958,-401.878014,-401.919838,9
51415,O=CNC1C2CC1C=C2,3.5423,79.29,-0.2365,0.0031,0.2395,0.149475,29.522,-401.936423,-401.928872,-401.927927,-401.96912,9
51416,O=CNC1C2C=CC1N2,2.9109,74.56,-0.2413,-0.0096,0.2318,0.138213,28.541,-417.974002,-417.96663,-417.965686,-418.006567,9
51417,O=CNC1C2C=CC1O2,4.1585,70.48,-0.2498,-0.02,0.2298,0.125262,28.0,-437.855447,-437.848136,-437.847191,-437.887995,9
51418,O=COC1C2CC1C=C2,3.7618,75.26,-0.2455,-0.004,0.2415,0.136526,28.43,-421.81102,-421.80355,-421.802605,-421.84401,9
51419,O=COC1C2NC1C=C2,5.2709,70.54,-0.2406,-0.0162,0.2244,0.125354,27.727,-437.845165,-437.837868,-437.836924,-437.877455,9
51420,O=COC1C2C=CC1O2,1.9391,66.61,-0.2551,-0.0167,0.2384,0.112123,27.092,-457.725354,-457.718069,-457.717125,-457.758085,9
51421,N=COC1C2CC1CC2,3.3497,81.46,-0.2541,0.0237,0.2779,0.173108,30.626,-403.134904,-403.126953,-403.126009,-403.168064,9
51422,N=COC1C2CC1OC2,1.8359,74.34,-0.2411,0.0174,0.2586,0.148777,29.232,-439.048996,-439.041264,-439.04032,-439.082066,9
51423,N=COC1C2CCC1O2,1.7585,74.23,-0.2605,0.0188,0.2793,0.148779,29.302,-439.059481,-439.051623,-439.050679,-439.093955,9
51424,O=CCC1C2CC1CC2,2.712,82.66,-0.2467,-0.0193,0.2274,0.183967,31.452,-387.090503,-387.082323,-387.081379,-387.124339,9
51425,O=CCC1C2CC1OC2,1.0419,75.66,-0.2401,-0.0253,0.2148,0.15972,30.052,-423.005706,-422.997749,-422.996805,-423.039482,9
51426,O=CCC1C2CCC1O2,1.9766,74.95,-0.2495,-0.0269,0.2225,0.159881,30.057,-423.012331,-423.004356,-423.003412,-423.046267,9
51427,O=CCN1C2CC1CC2,3.0518,79.64,-0.2243,-0.0215,0.2027,0.171657,30.988,-403.121217,-403.113139,-403.112195,-403.154661,9
51428,O=CNC1C2CC1CC2,3.7295,80.84,-0.2408,0.0333,0.2741,0.17384,30.74,-403.164287,-403.156361,-403.155417,-403.197916,9
51429,O=CNC1C2CC1OC2,4.6699,72.39,-0.2392,0.0224,0.2616,0.149411,29.282,-439.07897,-439.071307,-439.070363,-439.11195,9
51430,O=CNC1C2CCC1O2,4.0404,73.03,-0.2563,0.0203,0.2766,0.149568,29.369,-439.088391,-439.080681,-439.079737,-439.121592,9
51431,O=COC1C2CC1CC2,4.059,77.09,-0.2753,0.009,0.2843,0.160818,29.653,-423.038193,-423.030373,-423.029429,-423.071884,9
51432,O=COC1C2CC1OC2,2.8898,69.91,-0.2508,0.0006,0.2514,0.136431,28.297,-458.951857,-458.944241,-458.943297,-458.985364,9
51433,O=COC1C2CCC1O2,2.0153,69.38,-0.2665,-0.0009,0.2656,0.136641,28.284,-458.962357,-458.954768,-458.953823,-458.995413,9
51434,N=C1C(OC=O)C2CN12,2.6994,69.0,-0.2644,-0.0192,0.2452,0.111916,28.439,-453.909874,-453.901922,-453.900977,-453.943504,9
51435,N=COC1C2CC2C1=O,3.2809,72.12,-0.2422,-0.0313,0.2109,0.123626,29.526,-437.863565,-437.855346,-437.854402,-437.897452,9
51436,N=COC1C2CN2C1=N,3.7777,73.64,-0.2585,-0.0119,0.2466,0.124126,29.441,-434.007144,-433.998964,-433.998019,-434.041319,9
51437,N=COC1C2CN2C1=O,2.5169,68.03,-0.2525,-0.0343,0.2182,0.111859,28.676,-453.906456,-453.898321,-453.897377,-453.940556,9
51438,N=COC1C2NC2C1=O,4.4929,68.67,-0.2434,-0.0416,0.2018,0.111679,28.939,-453.891461,-453.883309,-453.882365,-453.925351,9
51439,N=COC1C2OC2C1=O,3.9929,64.79,-0.2512,-0.0532,0.198,0.098893,28.122,-473.771018,-473.762953,-473.762008,-473.804972,9
51440,O=CCC1C2CC2C1=O,4.5956,73.5,-0.2468,-0.0249,0.2219,0.134401,30.485,-421.821887,-421.81344,-421.812495,-421.856148,9
51441,O=CCC1C2CN2C1=O,3.905,69.12,-0.2566,-0.0325,0.2242,0.122986,29.499,-437.866734,-437.858472,-437.857527,-437.900714,9
51442,O=CCC1C2NC2C1=O,5.3791,70.14,-0.2434,-0.0334,0.21,0.122742,29.788,-437.855702,-437.847374,-437.846429,-437.889808,9
51443,O=CCC1C2OC2C1=O,3.902,66.07,-0.2508,-0.0459,0.2049,0.109961,28.999,-457.73578,-457.727545,-457.726601,-457.769871,9
51444,O=CCC1N2CC2C1=O,1.241,70.78,-0.2495,-0.0405,0.209,0.122578,29.57,-437.85744,-437.849197,-437.848253,-437.891475,9
51445,O=CCN1C2CC2C1=O,2.9438,70.74,-0.2414,-0.039,0.2024,0.122973,29.543,-437.876057,-437.867811,-437.866867,-437.910214,9
51446,O=CNC1C2CC2C1=O,4.3123,71.98,-0.244,-0.0265,0.2175,0.124219,29.62,-437.895488,-437.887321,-437.886377,-437.929467,9
51447,O=CNC1C2CN2C1=O,4.4138,67.68,-0.2573,-0.0289,0.2284,0.112638,28.689,-453.939771,-453.931761,-453.930817,-453.973493,9
51448,O=CNC1C2NC2C1=O,5.0456,68.64,-0.2375,-0.0337,0.2038,0.112715,28.783,-453.930203,-453.922243,-453.921299,-453.963694,9
51449,O=CNC1C2OC2C1=O,3.246,64.73,-0.2445,-0.0461,0.1984,0.099842,28.051,-473.809264,-473.801373,-473.800429,-473.842792,9
51450,O=COC1C2CC2C1=O,4.914,68.53,-0.2544,-0.0351,0.2194,0.111269,28.525,-457.766073,-457.758051,-457.757107,-457.800113,9
51451,O=COC1C2CN2C1=O,3.7662,64.26,-0.2669,-0.0394,0.2275,0.099593,27.65,-473.808677,-473.8008,-473.799855,-473.842425,9
51452,O=COC1C2NC2C1=O,5.9968,63.73,-0.2598,-0.0486,0.2112,0.099656,27.895,-473.79606,-473.788247,-473.787302,-473.82919,9
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51454,N=COC1C2CC=CC12,3.1372,78.41,-0.2336,0.0069,0.2405,0.148627,29.878,-401.935795,-401.927915,-401.926971,-401.968793,9
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51483,N=COC1C=CC2CC12,3.5162,79.7,-0.2404,-0.0003,0.2402,0.148552,30.068,-401.936101,-401.92812,-401.927176,-401.969584,9
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51485,N=COC1C=CC2OC12,4.702,72.48,-0.2555,-0.021,0.2345,0.124163,28.556,-437.852014,-437.844215,-437.843271,-437.885574,9
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51495,O=COC1C=CC2OC12,5.1376,68.07,-0.2684,-0.0281,0.2403,0.11199,27.53,-457.755779,-457.7482,-457.747256,-457.789048,9
51496,N=C1CN=CN1CC=O,1.844,72.81,-0.2335,-0.0395,0.194,0.124347,29.555,-434.092843,-434.084412,-434.083468,-434.127676,9
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51498,N=COC1C=CCC1=O,4.2081,73.88,-0.244,-0.0422,0.2018,0.123512,29.834,-437.902245,-437.893933,-437.892989,-437.936255,9
51499,N=COC1C=CNC1=O,4.5323,69.95,-0.2373,-0.0332,0.2041,0.112796,29.372,-453.972213,-453.964063,-453.963118,-454.005723,9
51500,O=CCC1C=CCC1=O,2.7147,75.6,-0.2491,-0.0349,0.2142,0.134334,30.644,-421.865046,-421.856479,-421.855535,-421.899696,9
51501,O=CCC1C=CNC1=O,3.4668,71.77,-0.2282,-0.03,0.1982,0.123668,30.167,-437.936998,-437.928581,-437.927637,-437.971249,9
51502,O=CCC1N=CNC1=O,5.0751,67.36,-0.2464,-0.0322,0.2142,0.112433,28.879,-453.997939,-453.989667,-453.988723,-454.032307,9
51503,O=CCC1N=COC1=O,2.929,62.97,-0.2605,-0.044,0.2165,0.099993,27.56,-473.872278,-473.864258,-473.863314,-473.906539,9
51504,C1C=CN(C1=O)CC=O,3.1584,72.44,-0.2229,-0.0394,0.1835,0.123172,29.949,-437.934709,-437.926297,-437.925353,-437.968994,9
51505,C1C(=O)N(C=N1)CC=O,1.0265,67.97,-0.2559,-0.0497,0.2062,0.112033,28.601,-453.994037,-453.985814,-453.98487,-454.028283,9
51506,O=CNC1C=CCC1=O,3.9499,73.05,-0.2463,-0.0306,0.2156,0.124217,29.84,-437.935987,-437.927688,-437.926744,-437.970399,9
51507,O=CNC1C=CNC1=O,5.2635,69.45,-0.2297,-0.0202,0.2095,0.113455,29.398,-454.006258,-453.998092,-453.997148,-454.04019,9
51508,O=COC1C=CCC1=O,5.5287,69.13,-0.2595,-0.0485,0.211,0.111295,28.818,-457.805435,-457.797324,-457.796379,-457.839189,9
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51510,N=C1OC(CC=O)C=C1,2.2864,74.81,-0.2533,-0.0426,0.2107,0.123806,29.496,-437.915673,-437.90745,-437.906506,-437.949806,9
51511,N=C1OC(OC=O)C=C1,3.4292,68.76,-0.2755,-0.0568,0.2187,0.1007,27.522,-473.862604,-473.854875,-473.853931,-473.895957,9
51512,N=COC1CC(=O)C=C1,3.5334,75.6,-0.25,-0.0606,0.1893,0.123933,29.612,-437.911714,-437.903423,-437.902479,-437.946255,9
51513,N=COC1OC(=N)C=C1,3.3231,73.25,-0.2702,-0.0502,0.22,0.112978,28.497,-453.960601,-453.952687,-453.951742,-453.99414,9
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51517,O=COC1CC(=O)C=C1,3.012,70.97,-0.2573,-0.0671,0.1902,0.111733,28.597,-457.814942,-457.806852,-457.805908,-457.849164,9
51518,N=COC1CC(C1)C#C,2.6699,81.91,-0.2579,0.0231,0.281,0.146068,33.224,-401.899527,-401.890331,-401.889387,-401.934993,9
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51527,O=CNC1CC(C1)C#C,3.8005,80.69,-0.2518,0.0253,0.2771,0.14689,33.248,-401.930011,-401.920915,-401.919971,-401.964966,9
51528,O=CNC1CC(C1)C#N,6.391,75.45,-0.2641,0.0127,0.2768,0.136651,31.148,-418.037399,-418.028664,-418.02772,-418.072199,9
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51530,O=COC1CC(C1)C#N,1.5785,71.81,-0.291,-0.005,0.286,0.1236,30.114,-437.910047,-437.901429,-437.900485,-437.944856,9
51531,N=COC1CC(C1)C=O,2.1835,77.16,-0.2576,-0.0294,0.2282,0.145829,32.171,-439.076567,-439.067305,-439.066361,-439.112763,9
51532,N=COC1CN(C1)C=O,4.7969,75.24,-0.2501,0.0082,0.2583,0.135061,30.908,-455.141513,-455.132298,-455.131354,-455.178517,9
51533,O=CCC1CC(C1)C=O,3.6533,77.89,-0.2517,-0.0332,0.2185,0.156931,32.88,-423.032522,-423.023074,-423.02213,-423.068874,9
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51540,C1C(CN1C=O)OC=O,3.5755,70.45,-0.2558,-0.0089,0.2469,0.122868,29.893,-475.044318,-475.03532,-475.034376,-475.080969,9
51541,N=COC1CC11CCC1,3.4233,82.12,-0.249,0.0205,0.2695,0.170285,33.147,-403.11526,-403.10622,-403.105276,-403.150094,9
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51543,N=COC1CC11COC1,4.0913,75.42,-0.2493,0.0142,0.2635,0.146517,31.337,-439.031374,-439.022566,-439.021621,-439.066018,9
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51549,O=CCC1OC11CCC1,3.3023,77.58,-0.2493,-0.0249,0.2244,0.157128,32.534,-423.006476,-422.997443,-422.996499,-423.041575,9
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51558,O=COC1CC11COC1,3.6845,70.05,-0.2567,-0.0053,0.2515,0.134226,30.349,-458.933558,-458.924916,-458.923972,-458.968277,9
51559,N=COC1CC1C1CC1,3.1721,83.04,-0.2537,0.0212,0.2749,0.170134,33.685,-403.111338,-403.102074,-403.10113,-403.146748,9
51560,N=COC1CC1C1CO1,3.1449,75.64,-0.2626,0.0144,0.2769,0.146228,31.912,-439.033507,-439.024504,-439.02356,-439.068767,9
51561,N=COC1CC1N1CC1,2.7531,78.64,-0.2217,0.0144,0.2361,0.158508,32.634,-419.139215,-419.130222,-419.129278,-419.17403,9
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51787,N=COC1COC2CC12,3.1511,73.78,-0.2425,0.0196,0.2622,0.148308,30.121,-439.061198,-439.053033,-439.052089,-439.095072,9
51788,N=COC1OCC2CC12,3.7976,74.62,-0.2644,0.0246,0.289,0.148581,29.862,-439.075159,-439.067056,-439.066112,-439.108755,9
51789,N=COC1OCC2NC12,4.8804,71.5,-0.2515,0.0259,0.2773,0.136916,29.138,-455.110697,-455.10265,-455.101706,-455.14445,9
51790,N=COC1OCC2OC12,4.9467,67.67,-0.2669,0.0198,0.2867,0.124101,28.338,-474.992791,-474.98485,-474.983905,-475.026476,9
51791,O=CCC1CCC2CC12,2.8801,82.46,-0.2446,-0.0177,0.2268,0.183385,32.445,-387.104774,-387.096234,-387.09529,-387.138822,9
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51793,O=CCC1CCC2OC12,2.7774,75.62,-0.2479,-0.022,0.2259,0.159335,30.837,-423.031227,-423.022895,-423.021951,-423.065209,9
51794,O=CCC1CCN2CC12,1.3777,78.98,-0.2346,-0.0235,0.2111,0.17173,31.511,-403.140417,-403.132015,-403.131071,-403.174381,9
51795,O=CCC1COC2CC12,3.0187,75.03,-0.2359,-0.0257,0.2103,0.159181,30.996,-423.018387,-423.010051,-423.009107,-423.052397,9
51796,O=CCC1OCC2CC12,3.8145,76.16,-0.2429,-0.0169,0.226,0.159294,30.901,-423.028044,-423.019692,-423.018748,-423.062164,9
51797,O=CCC1OCC2NC12,4.9193,73.2,-0.238,-0.0132,0.2249,0.147812,30.1,-439.067468,-439.059235,-439.058291,-439.101442,9
51798,O=CCC1OCC2OC12,3.8413,69.2,-0.2457,-0.0196,0.2261,0.13495,29.337,-458.950075,-458.941913,-458.940968,-458.984095,9
51799,O=CNC1CCC2CC12,3.7021,80.21,-0.2434,0.0355,0.279,0.173381,31.616,-403.179707,-403.171423,-403.170479,-403.213685,9
51800,O=CNC1CCC2NC12,3.6832,76.99,-0.2371,0.0366,0.2738,0.162087,30.716,-419.223661,-419.215517,-419.214573,-419.257417,9
51801,O=CNC1CCC2OC12,2.5038,73.09,-0.2493,0.0297,0.279,0.149116,30.032,-439.106962,-439.09887,-439.097926,-439.14079,9
51802,O=CNC1CCN2CC12,3.5349,76.63,-0.2353,0.0283,0.2636,0.161709,30.691,-419.213919,-419.205792,-419.204848,-419.247563,9
51803,O=CNC1COC2CC12,3.7022,72.69,-0.2393,0.0274,0.2667,0.148952,30.245,-439.092762,-439.084617,-439.083673,-439.127157,9
51804,O=COC1CCC2CC12,4.3325,76.84,-0.2714,0.0134,0.2847,0.160395,30.56,-423.052474,-423.044309,-423.043365,-423.086364,9
51805,O=COC1CCC2NC12,5.1337,73.68,-0.2488,0.0126,0.2614,0.148932,29.754,-439.092867,-439.084838,-439.083894,-439.126708,9
51806,O=COC1CCC2OC12,5.1296,69.85,-0.2725,0.0062,0.2786,0.136034,29.01,-458.975947,-458.967997,-458.967052,-459.009718,9
51807,O=COC1COC2CC12,3.205,69.35,-0.2491,0.0044,0.2536,0.136123,29.111,-458.964511,-458.956568,-458.955624,-458.998145,9
51808,O=COC1OCC2CC12,4.9328,69.78,-0.2734,0.0061,0.2795,0.136357,28.874,-458.977905,-458.969991,-458.969046,-459.011321,9
51809,O=COC1OCC2NC12,6.4004,65.36,-0.2544,0.0183,0.2726,0.125129,28.095,-475.014866,-475.007193,-475.006249,-475.047729,9
51810,O=COC1OCC2OC12,5.6576,62.91,-0.2789,0.0007,0.2795,0.111848,27.357,-494.895434,-494.887675,-494.88673,-494.928966,9
51811,N=COC1CC=CCO1,4.0093,76.64,-0.2567,0.0106,0.2673,0.148111,30.723,-439.089348,-439.08098,-439.080036,-439.123014,9
51812,N=COC1CCN=CO1,2.5767,72.5,-0.2628,0.0077,0.2705,0.137105,29.579,-455.15622,-455.147993,-455.147049,-455.190023,9
51813,N=COC1COC=NC1,2.6087,72.27,-0.2543,0.0139,0.2682,0.137125,29.667,-455.146852,-455.138467,-455.137523,-455.181833,9
51814,O=CCC1CC=CCO1,3.3664,77.98,-0.2417,-0.0191,0.2226,0.15865,31.842,-423.041799,-423.033079,-423.032134,-423.07618,9
51815,O=CCC1CCC=CC1,2.7806,84.78,-0.2437,-0.0201,0.2236,0.182918,33.212,-387.122302,-387.113393,-387.112449,-387.156773,9
51816,O=CCC1CCN=CO1,1.7668,73.68,-0.2499,-0.0286,0.2213,0.147865,30.616,-439.10895,-439.100393,-439.099448,-439.14347,9
51817,O=CCC1COC=NC1,1.076,73.35,-0.2498,-0.0326,0.2172,0.148062,30.47,-439.105061,-439.096506,-439.095562,-439.139643,9
51818,C1CN(CC=C1)CC=O,2.5671,81.68,-0.2087,-0.0267,0.182,0.170833,32.563,-403.151233,-403.142393,-403.141448,-403.185743,9
51819,O=CNC1CCC=CC1,3.5974,82.2,-0.2453,0.0219,0.2672,0.172881,32.407,-403.196988,-403.188312,-403.187368,-403.231534,9
51820,O=CNC1COC=NC1,3.4336,70.7,-0.2493,0.014,0.2633,0.137815,29.769,-455.178315,-455.16998,-455.169036,-455.212872,9
51821,O=COC1CC=CCO1,4.8268,71.69,-0.2629,0.0018,0.2647,0.13588,29.735,-458.991848,-458.983666,-458.982722,-459.025304,9
51822,O=COC1CCC=CC1,4.1487,78.88,-0.2542,0.0107,0.2648,0.159955,31.32,-423.070954,-423.062417,-423.061473,-423.105626,9
51823,O=COC1CCN=CO1,2.8473,67.62,-0.2685,-0.0096,0.2589,0.124846,28.593,-475.058161,-475.050118,-475.049173,-475.091798,9
51824,O=COC1COC=NC1,2.4253,67.57,-0.2638,-0.0042,0.2596,0.124923,28.663,-475.050041,-475.041886,-475.040942,-475.084144,9
51825,N=C1OCCC1CC=O,4.4533,73.68,-0.2406,-0.0162,0.2244,0.147904,31.043,-439.11744,-439.108769,-439.107825,-439.152013,9
51826,N=C1OCCC1NC=O,2.3554,70.77,-0.2547,0.0119,0.2666,0.137779,29.969,-455.193243,-455.18504,-455.184096,-455.226758,9
51827,N=C1OCCC1OC=O,4.5823,67.45,-0.2752,-0.0103,0.2648,0.124712,29.174,-475.059768,-475.051528,-475.050583,-475.093618,9
51828,N=C1OCCN1CC=O,3.8603,70.91,-0.2272,-0.0306,0.1966,0.136137,30.372,-455.167266,-455.158599,-455.157655,-455.201989,9
51829,N=C1OCOC1CC=O,1.9919,66.95,-0.2586,-0.031,0.2276,0.123484,29.529,-475.038858,-475.030355,-475.029411,-475.073389,9
51830,N=COC1CCCC1=O,4.4375,75.03,-0.2396,-0.0367,0.2029,0.147497,31.41,-439.113021,-439.104379,-439.103434,-439.14719,9
51831,N=COC1CCNC1=O,3.8177,71.58,-0.2432,0.0055,0.2487,0.13751,30.384,-455.183513,-455.175052,-455.174108,-455.21747,9
51832,N=COC1CCOC1=N,2.9493,72.12,-0.2615,0.0,0.2615,0.137104,30.093,-455.157436,-455.149077,-455.148133,-455.191273,9
51833,N=COC1CCOC1=O,3.5736,67.32,-0.2617,-0.0151,0.2466,0.124843,29.189,-475.056808,-475.048539,-475.047595,-475.090732,9
51834,N=COC1CNCC1=O,4.2202,71.3,-0.2315,-0.0421,0.1894,0.136327,30.727,-455.14699,-455.138435,-455.137491,-455.181122,9
51835,N=COC1COCC1=O,2.8093,67.91,-0.248,-0.0488,0.1993,0.123451,29.804,-475.024516,-475.016081,-475.015137,-475.058582,9
51836,N=COC1OCCC1=O,3.2381,67.72,-0.2582,-0.0425,0.2157,0.123592,29.702,-475.036271,-475.027776,-475.026832,-475.070888,9
51837,O=CCC1CCCC1=O,4.3967,76.04,-0.2403,-0.0278,0.2125,0.158371,32.288,-423.073437,-423.064459,-423.063514,-423.108489,9
51838,O=CCC1CCNC1=O,5.598,73.0,-0.2372,-0.0148,0.2224,0.148195,31.399,-439.144125,-439.135338,-439.134393,-439.178722,9
51839,O=CCC1CCOC1=O,4.7801,68.72,-0.2489,-0.0245,0.2244,0.135721,30.093,-459.018934,-459.010406,-459.009462,-459.053389,9
51840,O=CCC1COCC1=O,2.7769,69.0,-0.2476,-0.0402,0.2074,0.134423,30.639,-458.98685,-458.978132,-458.977188,-459.021557,9
51841,O=CCC1NCCC1=O,4.56,73.05,-0.2288,-0.0316,0.1971,0.14711,31.647,-439.109932,-439.101045,-439.1001,-439.145006,9
51842,O=CCC1OCCC1=O,2.5821,69.89,-0.2496,-0.0423,0.2074,0.134186,30.706,-458.991382,-458.982664,-458.98172,-459.026136,9
51843,O=CCC1OCOC1=O,3.3239,62.19,-0.2618,-0.0377,0.2242,0.11119,28.653,-494.938056,-494.929558,-494.928613,-494.973074,9
51844,C1CC(=O)N(C1)CC=O,3.8595,74.12,-0.2452,-0.0328,0.2124,0.147716,31.035,-439.142258,-439.133493,-439.132549,-439.176873,9
51845,C1CN(C(=O)N1)CC=O,4.4558,70.1,-0.2362,-0.0317,0.2045,0.136739,30.408,-455.197892,-455.189223,-455.188279,-455.232571,9
51846,C1COC(=O)N1CC=O,4.1395,66.09,-0.2501,-0.0401,0.21,0.124106,29.224,-475.074589,-475.065961,-475.065016,-475.10972,9
51847,O=CNC1CCCC1=O,2.5102,73.24,-0.254,-0.0328,0.2213,0.148217,31.231,-439.148863,-439.140311,-439.139367,-439.182958,9
51848,O=CNC1CCNC1=O,3.3074,70.0,-0.2526,0.0164,0.269,0.13807,30.321,-455.219418,-455.211079,-455.210135,-455.253085,9
51849,O=CNC1CCOC1=O,1.5757,65.71,-0.2629,-0.0049,0.2581,0.125555,29.048,-475.093421,-475.085339,-475.084395,-475.126923,9
51850,O=CNC1CNCC1=O,1.7909,69.64,-0.2358,-0.0386,0.1972,0.137071,30.537,-455.183719,-455.175293,-455.174349,-455.21763,9
51851,O=CNC1COCC1=O,3.4536,67.51,-0.2412,-0.0446,0.1966,0.124082,29.774,-475.055644,-475.047185,-475.046241,-475.0904,9
51852,O=COC1CCCC1=O,5.7663,70.2,-0.2546,-0.0432,0.2115,0.135258,30.405,-459.016264,-459.007804,-459.00686,-459.050229,9
51853,O=COC1CCNC1=O,6.7826,67.22,-0.2563,-0.0001,0.2563,0.125143,29.486,-475.086826,-475.078551,-475.077607,-475.12045,9
51854,O=COC1CCOC1=O,5.9472,62.9,-0.2772,-0.0196,0.2576,0.112519,28.238,-494.959766,-494.951717,-494.950773,-494.993302,9
51855,O=COC1CNCC1=O,5.1867,66.54,-0.2408,-0.0487,0.1921,0.124065,29.735,-475.050003,-475.041628,-475.040684,-475.083929,9
51856,O=COC1COCC1=O,3.8848,63.2,-0.2619,-0.0556,0.2063,0.111188,28.808,-494.927153,-494.918898,-494.917954,-494.961028,9
51857,O=COC1OCCC1=O,4.0622,63.5,-0.2641,-0.0496,0.2145,0.111358,28.722,-494.938701,-494.930413,-494.929469,-494.973105,9
51858,N=COC1COCC=C1,2.5944,77.73,-0.2505,0.0032,0.2537,0.148121,30.781,-439.078608,-439.070188,-439.069244,-439.112649,9
51859,N=COC1OCCC=C1,4.1412,77.5,-0.2596,0.0022,0.2618,0.148227,30.663,-439.086694,-439.078325,-439.077381,-439.120513,9
51860,O=CCC1CCCC=C1,3.0087,85.62,-0.2449,-0.0213,0.2236,0.183103,33.132,-387.121499,-387.112612,-387.111668,-387.156035,9
51861,O=CCC1CCOC=N1,3.8505,73.99,-0.2368,-0.016,0.2208,0.14816,30.499,-439.108212,-439.099713,-439.098768,-439.142565,9
51862,O=CCC1COCC=C1,1.608,78.77,-0.2489,-0.0265,0.2223,0.159059,31.576,-423.036446,-423.027785,-423.026841,-423.07091,9
51863,O=CCC1OCCC=C1,3.7248,78.85,-0.2412,-0.0181,0.2231,0.158906,31.737,-423.04091,-423.032194,-423.03125,-423.075536,9
51864,O=CNC1CCCC=C1,3.7653,83.41,-0.2388,0.0127,0.2515,0.173041,32.318,-403.196515,-403.187896,-403.186952,-403.230835,9
51865,O=CNC1COCC=C1,4.3171,76.56,-0.2446,0.004,0.2487,0.148936,30.786,-439.110421,-439.10205,-439.101106,-439.144439,9
51866,O=COC1CCCC=C1,4.5099,79.91,-0.2567,0.0027,0.2595,0.159982,31.296,-423.069208,-423.060712,-423.059767,-423.103551,9
51867,O=COC1COCC=C1,3.5868,72.98,-0.2648,-0.0054,0.2594,0.135895,29.772,-458.982244,-458.973993,-458.973049,-459.016262,9
51868,O=COC1OCCC=C1,5.104,72.68,-0.2659,-0.0037,0.2621,0.13601,29.667,-458.989524,-458.981347,-458.980402,-459.02315,9
51869,N=COC1CCCCO1,4.1614,78.55,-0.2604,0.0252,0.2855,0.172289,32.097,-440.300004,-440.291417,-440.290473,-440.333785,9
51870,N=COC1CCCOC1,2.7449,78.52,-0.249,0.0232,0.2722,0.172336,32.143,-440.291024,-440.282379,-440.281434,-440.325093,9
51871,N=COC1CCOCC1,3.2935,78.44,-0.2584,0.0236,0.282,0.172249,32.13,-440.29189,-440.283246,-440.282301,-440.326002,9
51872,N=COC1CNCCO1,4.2835,75.26,-0.2248,0.0217,0.2465,0.161023,31.477,-456.334873,-456.326391,-456.325447,-456.368581,9
51873,N=COC1COCCO1,3.4086,71.69,-0.251,0.0182,0.2692,0.148328,30.527,-476.212652,-476.204297,-476.203353,-476.246335,9
51874,N=COC1COCOC1,1.6148,71.15,-0.2564,0.0178,0.2741,0.148569,30.407,-476.211506,-476.203068,-476.202124,-476.24654,9
51875,C1CCC(CC1)CC=O,2.8593,86.42,-0.2463,-0.0184,0.2279,0.206812,34.66,-388.331333,-388.322162,-388.321218,-388.366012,9
51876,O=CCC1CCCCO1,3.6769,79.92,-0.2392,-0.0164,0.2228,0.182928,33.16,-424.25228,-424.24336,-424.242416,-424.286751,9
51877,O=CCC1CCCOC1,3.2572,79.61,-0.2498,-0.0235,0.2263,0.182991,33.04,-424.247492,-424.238585,-424.237641,-424.282015,9
51878,C1COCCC1CC=O,2.4091,79.51,-0.2478,-0.0235,0.2244,0.182932,33.029,-424.247822,-424.238914,-424.23797,-424.28239,9
51879,O=CCC1CCOCO1,2.5545,72.53,-0.2458,-0.0224,0.2233,0.159299,31.355,-460.174319,-460.165709,-460.164764,-460.208664,9
51880,O=CCC1COCCO1,2.8355,73.21,-0.2393,-0.0219,0.2174,0.159049,31.544,-460.166227,-460.157565,-460.156621,-460.200543,9
51881,C1C(COCO1)CC=O,1.9128,72.19,-0.2559,-0.0297,0.2262,0.159408,31.24,-460.169451,-460.16084,-460.159895,-460.203909,9
51882,C1COC(OC1)CC=O,4.0364,72.87,-0.2479,-0.0205,0.2273,0.159105,31.474,-460.177204,-460.168582,-460.167638,-460.211607,9
51883,C1COCCN1CC=O,1.9105,76.86,-0.2323,-0.0287,0.2036,0.17127,32.072,-440.280258,-440.271591,-440.270647,-440.314262,9
51884,C1CCC(CC1)NC=O,3.7106,83.9,-0.247,0.0361,0.2831,0.196799,33.839,-404.406135,-404.397195,-404.396251,-404.441178,9
51885,O=CNC1CCCOC1,4.2533,77.12,-0.2434,0.0291,0.2725,0.172952,32.226,-440.321598,-440.312944,-440.311999,-440.35603,9
51886,C1COCCC1NC=O,2.7674,76.94,-0.2502,0.0307,0.2808,0.173023,32.171,-440.322523,-440.313894,-440.31295,-440.357034,9
51887,C1C(COCO1)NC=O,4.3047,69.85,-0.2514,0.021,0.2724,0.149366,30.416,-476.242434,-476.234121,-476.233176,-476.276453,9
51888,C1CCC(CC1)OC=O,4.403,80.58,-0.2727,0.013,0.2857,0.183853,32.783,-424.280261,-424.27147,-424.270525,-424.315053,9
51889,O=COC1CCCCO1,5.0765,73.58,-0.2673,0.0062,0.2735,0.160034,31.119,-460.202713,-460.194302,-460.193357,-460.236317,9
51890,O=COC1CCCOC1,3.7295,73.74,-0.2615,0.0061,0.2676,0.160034,31.164,-460.194703,-460.186196,-460.185252,-460.228954,9
51891,C1COCCC1OC=O,3.4699,73.71,-0.2652,0.0076,0.2729,0.160014,31.11,-460.195727,-460.187219,-460.186275,-460.230362,9
51892,O=COC1CNCCO1,4.7901,70.35,-0.2304,0.0025,0.2329,0.148756,30.506,-476.237441,-476.229134,-476.22819,-476.27097,9
51893,O=COC1COCCO1,3.9811,66.84,-0.2574,-0.0015,0.2559,0.136049,29.555,-496.11502,-496.106838,-496.105894,-496.148542,9
51894,C1C(COCO1)OC=O,2.2935,66.38,-0.2729,-0.0021,0.2708,0.136395,29.387,-496.114741,-496.106539,-496.105595,-496.148769,9
51895,O=CCN=C1OC2CC12,4.8841,73.98,-0.2433,-0.0194,0.2238,0.122251,29.629,-437.851993,-437.843633,-437.842689,-437.886688,9
51896,C1C(=NCC=O)NC=N1,3.0528,74.44,-0.2398,-0.0286,0.2112,0.123316,30.237,-434.089551,-434.080733,-434.079789,-434.125675,9
51897,C1C=CC(=NCC=O)O1,5.6641,77.61,-0.2375,-0.0401,0.1974,0.123016,29.493,-437.909271,-437.900802,-437.899858,-437.944531,9
51898,C1CC(=NCC=O)OC1,5.6009,76.42,-0.238,-0.0132,0.2248,0.14678,31.237,-439.113385,-439.104404,-439.103459,-439.149365,9
51899,C1C(=NCC=O)OCO1,3.533,69.07,-0.246,-0.0213,0.2248,0.122876,29.548,-475.030596,-475.021875,-475.020931,-475.066089,9
51900,C1COC(=NCC=O)N1,6.2663,73.56,-0.2258,-0.0084,0.2174,0.135848,30.574,-455.165306,-455.156443,-455.155498,-455.201056,9
51901,C1CC(C1)N=CNC=O,1.8824,84.4,-0.2478,-0.0195,0.2283,0.159837,32.339,-419.226566,-419.217642,-419.216697,-419.261234,9
51902,C1C(CO1)N=CNC=O,2.8638,76.45,-0.2479,-0.0293,0.2186,0.135865,30.624,-455.142117,-455.133302,-455.132358,-455.177034,9
51903,C1CC(C1)N=COC=O,4.1136,77.58,-0.262,-0.0267,0.2353,0.146568,31.615,-439.093677,-439.084673,-439.083729,-439.128771,9
51904,C1C(CO1)N=COC=O,3.6663,73.38,-0.2546,-0.0336,0.221,0.122456,29.862,-475.008066,-474.999214,-474.99827,-475.043221,9
51905,C1CC1OC=NCC=O,4.1884,78.78,-0.2419,-0.0212,0.2207,0.144295,33.165,-439.065055,-439.05538,-439.054436,-439.101869,9
51906,C1CC1CN=CNC=O,1.7262,82.67,-0.2483,-0.0164,0.2319,0.159193,33.309,-419.220649,-419.211337,-419.210393,-419.255863,9
51907,O=CNC=NCC1CN1,3.2243,79.33,-0.2498,-0.0205,0.2293,0.148043,32.283,-435.259757,-435.250611,-435.249667,-435.294868,9
51908,O=CNC=NCC1CO1,3.038,75.85,-0.2511,-0.0203,0.2308,0.135143,31.598,-455.141514,-455.132418,-455.131474,-455.176725,9
51909,C1CC1CN=COC=O,4.3902,76.84,-0.2616,-0.0231,0.2385,0.146011,32.56,-439.087923,-439.078571,-439.077627,-439.123348,9
51910,O=COC=NCC1CN1,4.2963,74.5,-0.264,-0.0225,0.2415,0.134828,31.554,-455.124753,-455.115638,-455.114694,-455.159789,9
51911,O=COC=NCC1CO1,4.9522,71.0,-0.2676,-0.0221,0.2454,0.1219,30.899,-475.006539,-474.997445,-474.9965,-475.041686,9
51912,C(C=O)N=CNCC#N,2.8946,76.22,-0.2417,-0.026,0.2156,0.121853,32.904,-434.078017,-434.068049,-434.067104,-434.115511,9
51913,C#CCOC=NCC=O,3.9561,76.42,-0.2447,-0.0229,0.2218,0.119713,33.503,-437.839741,-437.829748,-437.828804,-437.877016,9
51914,C(C=O)N=COCC#N,4.7572,71.54,-0.2545,-0.031,0.2234,0.109253,31.584,-453.942466,-453.932815,-453.931871,-453.979576,9
51915,C#CCCN=CNC=O,2.0017,83.03,-0.2496,-0.0239,0.2257,0.134165,33.984,-417.999841,-417.990111,-417.989167,-418.03547,9
51916,C(CN=CNC=O)C#N,4.8892,78.82,-0.2719,-0.0383,0.2336,0.123881,31.8,-434.111284,-434.101905,-434.100961,-434.147047,9
51917,C#CCCN=COC=O,3.4861,76.7,-0.2619,-0.0306,0.2313,0.120864,33.255,-437.866423,-437.856606,-437.855662,-437.902386,9
51918,C(CN=COC=O)C#N,2.2489,73.9,-0.2954,-0.0404,0.255,0.110447,31.114,-453.974438,-453.965021,-453.964077,-454.010261,9
51919,N=COCC#CC1CC1,3.9681,85.57,-0.2492,0.0202,0.2694,0.146402,33.377,-401.897879,-401.888173,-401.887229,-401.935109,9
51920,N=COCC#CC1CN1,2.3215,81.81,-0.2474,0.0088,0.2562,0.135296,32.337,-417.93584,-417.926321,-417.925377,-417.97271,9
51921,N=COCC#CC1CO1,3.363,77.62,-0.2662,-0.0009,0.2653,0.122282,31.608,-437.813773,-437.804327,-437.803383,-437.850856,9
51922,C1CC1C#CCCC=O,3.0003,88.93,-0.2367,-0.0255,0.2112,0.156964,34.453,-385.860806,-385.85072,-385.849776,-385.899207,9
51923,O=CCCC#CC1CN1,1.1343,85.05,-0.2364,-0.0306,0.2058,0.145831,33.447,-401.899471,-401.889557,-401.888612,-401.937457,9
51924,O=CCCC#CC1CO1,2.3037,81.38,-0.251,-0.0309,0.22,0.132819,32.72,-421.778191,-421.768343,-421.767399,-421.816596,9
51925,C1CC1C#CCNC=O,4.037,85.46,-0.2392,0.0253,0.2645,0.146943,33.54,-401.931566,-401.921814,-401.92087,-401.969377,9
51926,O=CNCC#CC1CN1,3.2687,81.7,-0.2408,0.0143,0.2551,0.135813,32.503,-417.969781,-417.960212,-417.959268,-418.007338,9
51927,O=CNCC#CC1CO1,2.1123,78.32,-0.2527,0.0076,0.2603,0.122832,31.773,-437.84835,-437.838865,-437.837921,-437.885889,9
51928,C1CC1C#CCOC=O,4.5318,80.88,-0.2545,0.0023,0.2568,0.134107,32.392,-421.801062,-421.791523,-421.790579,-421.838501,9
51929,O=COCC#CC1CN1,2.6695,77.52,-0.2512,-0.0044,0.2469,0.123036,31.348,-437.838862,-437.82953,-437.828586,-437.875656,9
51930,O=COCC#CC1CO1,4.5772,73.6,-0.2712,-0.0073,0.2639,0.109993,30.65,-457.716688,-457.707424,-457.70648,-457.753482,9
51931,N=COCC#CCC#C,3.3615,80.87,-0.2643,0.0146,0.2789,0.121136,34.044,-400.670225,-400.660121,-400.659177,-400.708282,9
51932,N=COCC#CCC#N,2.3467,76.02,-0.2752,-0.0007,0.2745,0.110837,31.964,-416.776279,-416.766567,-416.765623,-416.813969,9
51933,C#CCC#CCCC=O,2.1916,84.39,-0.2498,-0.0285,0.2213,0.131727,35.126,-384.634158,-384.62369,-384.622745,-384.673338,9
51934,C(CC#CCC#N)C=O,2.5694,79.5,-0.2601,-0.0352,0.2248,0.121458,33.041,-400.740927,-400.73083,-400.729886,-400.780075,9
51935,C#CCC#CCNC=O,3.2874,81.26,-0.2518,0.0202,0.2719,0.121714,34.186,-400.704333,-400.694202,-400.693258,-400.742879,9
51936,C(C#CCNC=O)C#N,0.6192,76.21,-0.2627,0.0038,0.2665,0.111463,32.085,-416.810819,-416.801096,-416.800151,-416.848904,9
51937,C#CCC#CCOC=O,3.9505,76.47,-0.271,-0.0021,0.2689,0.108883,33.046,-420.573223,-420.563304,-420.562359,-420.611277,9
51938,C(C#CCOC=O)C#N,3.4665,71.82,-0.2873,-0.0138,0.2735,0.098557,30.979,-436.678847,-436.669307,-436.668363,-436.716589,9
51939,N=COCC#CCC=O,2.5667,77.62,-0.2608,-0.0382,0.2227,0.120862,32.969,-437.851791,-437.841637,-437.840693,-437.890453,9
51940,C(C=O)C#CCNC=O,3.8591,77.39,-0.2526,-0.0351,0.2175,0.121466,33.11,-437.88584,-437.875666,-437.874722,-437.924974,9
51941,C(C=O)C#CCOC=O,2.3104,73.25,-0.2647,-0.0411,0.2235,0.108596,31.979,-457.754739,-457.744765,-457.743821,-457.793421,9
51942,C(CC#CCC=O)C=O,0.255,80.65,-0.2526,-0.0341,0.2185,0.131487,34.042,-421.81587,-421.805348,-421.804404,-421.855433,9
51943,N=COCC(=O)C1CC1,5.2009,76.63,-0.2482,-0.0272,0.221,0.146115,32.761,-439.082218,-439.072908,-439.071964,-439.117697,9
51944,N=COCC(=O)C1CN1,4.3901,72.93,-0.2591,-0.0422,0.217,0.135003,31.682,-455.120439,-455.111305,-455.110361,-455.155731,9
51945,N=COCC(=O)C1CO1,2.5025,67.73,-0.256,-0.0489,0.207,0.121699,31.194,-474.993338,-474.984067,-474.983123,-475.029909,9
51946,N=COCC(=O)N1CC1,1.7006,72.3,-0.2518,-0.0187,0.2331,0.135031,31.622,-455.126982,-455.117747,-455.116803,-455.162856,9
51947,C1CC1C(=O)CCC=O,3.8481,79.48,-0.2504,-0.0216,0.2287,0.156649,33.773,-423.046782,-423.037042,-423.036097,-423.083416,9
51948,O=CCCC(=O)C1CN1,1.9517,75.86,-0.2563,-0.0353,0.221,0.145561,32.684,-439.08603,-439.076487,-439.075543,-439.122385,9
51949,O=CCCC(=O)C1CO1,2.9366,71.04,-0.2541,-0.0394,0.2147,0.132387,32.208,-458.961225,-458.951743,-458.950799,-458.997611,9
51950,C1CN1C(=O)CCC=O,3.6649,75.74,-0.2522,-0.0219,0.2303,0.145227,32.726,-439.092267,-439.082669,-439.081725,-439.128729,9
51951,C1CC1C(=O)NCC=O,3.7484,76.45,-0.2503,-0.0312,0.2191,0.146085,33.223,-439.113883,-439.104364,-439.10342,-439.149998,9
51952,O=CCNC(=O)C1CN1,2.3194,72.71,-0.2582,-0.038,0.2202,0.135093,32.083,-455.153582,-455.144263,-455.143319,-455.189536,9
51953,O=CCNC(=O)C1CO1,3.3358,67.8,-0.2548,-0.035,0.2198,0.122181,31.307,-475.03181,-475.022653,-475.021709,-475.067523,9
51954,C1CN1C(=O)NCC=O,3.5478,72.09,-0.2505,-0.0314,0.2191,0.134381,32.193,-455.154827,-455.145415,-455.14447,-455.191071,9
51955,C1CC1C(=O)OCC=O,3.2274,71.94,-0.2628,-0.0343,0.2285,0.133441,31.842,-458.990441,-458.981134,-458.98019,-459.02729,9
51956,O=CCOC(=O)C1CN1,2.3619,67.58,-0.2653,-0.0357,0.2297,0.122687,30.688,-475.028728,-475.019785,-475.018841,-475.063993,9
51957,O=CCOC(=O)C1CO1,2.8874,63.31,-0.2654,-0.0356,0.2298,0.109464,30.15,-494.90217,-494.893234,-494.89229,-494.937627,9
51958,C1CN1C(=O)OCC=O,4.516,67.97,-0.2566,-0.0268,0.2298,0.12213,30.75,-475.029798,-475.020784,-475.019839,-475.065092,9
51959,C1CC1C(=O)CNC=O,3.458,75.95,-0.2494,-0.0295,0.2198,0.146671,32.68,-439.121546,-439.112202,-439.111258,-439.157669,9
51960,O=CNCC(=O)C1CN1,2.2351,72.47,-0.2558,-0.0439,0.2119,0.135516,31.662,-455.159814,-455.150637,-455.149693,-455.19571,9
51961,O=CNCC(=O)C1CO1,3.1023,67.52,-0.2544,-0.0471,0.2073,0.122397,31.132,-475.034681,-475.025606,-475.024661,-475.070458,9
51962,C1CN1C(=O)CNC=O,1.8428,70.22,-0.2475,-0.0012,0.2463,0.135726,31.663,-455.164875,-455.155787,-455.154843,-455.199945,9
51963,C1CC1C(=O)COC=O,6.2,71.83,-0.2647,-0.034,0.2306,0.13391,31.744,-458.985828,-458.976721,-458.975776,-459.021093,9
51964,O=COCC(=O)C1CN1,4.9466,68.21,-0.2746,-0.0493,0.2253,0.122753,30.688,-475.023753,-475.014804,-475.013859,-475.058896,9
51965,O=COCC(=O)C1CO1,5.6174,63.74,-0.2723,-0.0528,0.2195,0.109557,30.229,-494.898732,-494.889824,-494.888879,-494.933929,9
51966,C1CN1C(=O)COC=O,6.0437,68.67,-0.267,-0.0216,0.2454,0.122547,30.691,-475.031366,-475.022387,-475.021443,-475.066538,9
51967,N=COCC(=O)CC#C,4.3902,74.39,-0.2536,-0.0354,0.2182,0.120301,33.717,-437.852046,-437.84223,-437.841285,-437.888283,9
51968,N=COCC(=O)CC#N,4.8695,69.5,-0.2704,-0.0546,0.2158,0.109935,31.685,-453.957139,-453.947672,-453.946728,-453.99328,9
51969,C#CCC(=O)CCC=O,3.0113,76.08,-0.2534,-0.0309,0.2225,0.130993,34.674,-421.819155,-421.808965,-421.808021,-421.856507,9
51970,C(CC(=O)CC#N)C=O,2.3653,71.24,-0.2621,-0.0498,0.2122,0.120596,32.672,-437.924791,-437.914934,-437.91399,-437.962049,9
51971,C#CCC(=O)NCC=O,3.3622,73.28,-0.2543,-0.0341,0.2202,0.120798,33.814,-437.88982,-437.879956,-437.879012,-437.926536,9
51972,C#CCC(=O)OCC=O,3.0947,68.23,-0.2641,-0.0343,0.2298,0.108151,32.578,-457.76055,-457.75089,-457.749946,-457.797761,9
51973,C(C=O)OC(=O)CC#N,2.3412,63.45,-0.2744,-0.0442,0.2301,0.097773,30.582,-473.866348,-473.857031,-473.856087,-473.903252,9
51974,C#CCC(=O)CNC=O,2.2466,73.25,-0.2558,-0.0381,0.2177,0.120673,33.722,-437.891152,-437.881158,-437.880214,-437.929097,9
51975,C(C#N)C(=O)CNC=O,1.6996,68.28,-0.2665,-0.057,0.2095,0.110358,31.703,-453.996226,-453.98661,-453.985666,-454.03385,9
51976,C#CCC(=O)COC=O,5.4395,69.56,-0.2689,-0.0425,0.2264,0.108106,32.683,-457.755233,-457.745625,-457.744681,-457.791191,9
51977,C(C#N)C(=O)COC=O,5.8987,64.69,-0.2904,-0.0619,0.2285,0.097741,30.664,-473.859659,-473.8504,-473.849456,-473.895504,9
51978,C(CC(=N)NC=O)C=O,2.3491,72.98,-0.2576,-0.0373,0.2203,0.134568,32.715,-455.184045,-455.17436,-455.173416,-455.220677,9
51979,C(C(=N)NC=O)NC=O,4.2227,68.52,-0.25,-0.0232,0.2267,0.125398,31.171,-471.263973,-471.255094,-471.25415,-471.298259,9
51980,C(C(=N)NC=O)OC=O,1.8953,65.51,-0.2664,-0.0381,0.2283,0.11171,30.634,-491.128051,-491.118988,-491.118044,-491.163627,9
51981,C(C=O)OC(=N)NC=O,3.6079,66.44,-0.2608,-0.0516,0.2092,0.109587,31.674,-491.105402,-491.095721,-491.094777,-491.142513,9
51982,C(C=O)NC(=N)NC=O,4.9378,70.11,-0.2313,-0.0252,0.2061,0.123099,32.627,-471.244123,-471.234709,-471.233765,-471.279768,9
51983,C(CC(=O)NC=N)C=O,2.198,76.06,-0.2584,-0.0304,0.2279,0.134254,33.026,-455.192483,-455.182691,-455.181747,-455.229165,9
51984,C(C(=O)NC=N)NC=O,3.6067,70.47,-0.2523,-0.0218,0.2306,0.124934,31.695,-471.265476,-471.256333,-471.255389,-471.300277,9
51985,N=CNC(=O)COC=N,3.6354,73.48,-0.2598,-0.0336,0.2262,0.123624,32.076,-471.22659,-471.21718,-471.216235,-471.26242,9
51986,C(C(=O)NC=N)OC=O,7.8268,67.41,-0.26,-0.0354,0.2246,0.110999,31.271,-491.116923,-491.107595,-491.106651,-491.152726,9
51987,C(C=O)NC(=O)NC=N,5.546,71.98,-0.2514,-0.0317,0.2197,0.122562,33.138,-471.237407,-471.227516,-471.226571,-471.274106,9
51988,C(C=O)OC(=O)NC=N,4.7699,67.33,-0.264,-0.0367,0.2274,0.110358,31.414,-491.119,-491.109485,-491.10854,-491.155733,9
51989,N=COC(=O)CCC=O,2.1825,70.36,-0.2619,-0.0347,0.2272,0.120944,32.161,-475.063232,-475.053431,-475.052487,-475.100298,9
51990,N=COC(=O)CNC=O,3.8042,67.04,-0.2601,-0.0405,0.2197,0.110806,31.222,-491.13517,-491.125687,-491.124743,-491.172355,9
51991,N=COC(=O)COC=O,3.3823,63.14,-0.2885,-0.045,0.2435,0.098141,30.145,-511.00043,-510.991237,-510.990293,-511.036188,9
51992,N=COC(=O)NCC=O,0.9748,67.58,-0.2637,-0.0423,0.2214,0.11037,31.573,-491.126226,-491.116689,-491.115745,-491.162655,9
51993,N=COCC(=N)NC=O,2.2656,69.59,-0.2596,-0.0328,0.2268,0.124025,31.535,-471.226271,-471.217046,-471.216102,-471.262072,9
51994,N=COCC(=O)CC=O,2.4114,70.03,-0.2583,-0.0535,0.2048,0.120445,32.437,-475.031975,-475.022229,-475.021285,-475.068897,9
51995,N=COCC(=O)NC=O,6.0986,67.32,-0.2582,-0.0469,0.2113,0.110635,31.305,-491.112639,-491.103266,-491.102322,-491.14861,9
51996,N=COCC(=O)OC=N,2.9741,67.94,-0.272,-0.0388,0.2333,0.110384,31.145,-491.097653,-491.088278,-491.087334,-491.133573,9
51997,C(C=O)C(=O)CNC=O,2.3041,69.22,-0.2599,-0.0549,0.2049,0.120978,32.406,-475.070651,-475.060876,-475.059932,-475.108174,9
51998,C(C=O)C(=O)COC=O,3.8242,65.23,-0.2698,-0.0587,0.2112,0.108214,31.435,-494.934918,-494.925371,-494.924426,-494.971573,9
51999,C(CC(=O)CC=O)C=O,1.2903,72.72,-0.2578,-0.0475,0.2103,0.13098,33.467,-458.997034,-458.986849,-458.985905,-459.035281,9
52000,C(CC(=O)NC=O)C=O,4.713,70.03,-0.2596,-0.0413,0.2183,0.12126,32.242,-475.078801,-475.069023,-475.068079,-475.115767,9
52001,C(C=O)C(=O)NCC=O,2.8116,69.25,-0.2581,-0.0422,0.2159,0.120731,32.77,-475.065321,-475.055418,-475.054474,-475.102779,9
52002,C(C=O)NC(=O)NC=O,5.3869,67.17,-0.2611,-0.0391,0.222,0.110156,32.077,-491.138041,-491.12833,-491.127386,-491.174761,9
52003,C(C=O)C(=O)OCC=O,2.205,64.84,-0.2682,-0.0455,0.2227,0.107787,31.542,-494.9404,-494.930614,-494.92967,-494.979333,9
52004,C(C=O)OC(=O)NC=O,4.2794,62.57,-0.2722,-0.0439,0.2283,0.097949,30.344,-511.018407,-511.009086,-511.008142,-511.055087,9
52005,C(C(=O)NC=O)OC=O,7.3202,62.58,-0.2711,-0.053,0.2181,0.098446,30.274,-511.015552,-511.006395,-511.005451,-511.051211,9
52006,C(C(=O)NC=O)NC=O,2.6243,66.21,-0.2594,-0.048,0.2114,0.111144,31.22,-491.152638,-491.143186,-491.142242,-491.189831,9
52007,[NH2+]=CNC[C-](C#N)C#N,6.5942,79.05,-0.2612,-0.0749,0.1864,0.108617,36.152,-412.991843,-412.980438,-412.979494,-413.032839,9
52008,N=COCC(C#C)C#C,3.0668,78.74,-0.2601,0.0169,0.277,0.120739,34.594,-400.664862,-400.65506,-400.654115,-400.700398,9
52009,N=COCC(C#C)C#N,4.0909,73.98,-0.2759,-0.0028,0.2731,0.110323,32.566,-416.770048,-416.760574,-416.75963,-416.8055,9
52010,C#CC(CCC=O)C#C,2.2763,81.66,-0.2533,-0.0261,0.2272,0.131315,35.663,-384.625335,-384.615172,-384.614228,-384.661596,9
52011,O=CCCC(C#C)C#N,2.9928,76.43,-0.2637,-0.0374,0.2263,0.121022,33.589,-400.730987,-400.721166,-400.720222,-400.767139,9
52012,C(CC(C#N)C#N)C=O,1.7059,71.35,-0.2752,-0.0503,0.225,0.110578,31.644,-416.833032,-416.823538,-416.822594,-416.869049,9
52013,C#CC(C#C)NCC=O,2.511,78.32,-0.2512,-0.0301,0.2212,0.119712,35.02,-400.657066,-400.647041,-400.646097,-400.693102,9
52014,O=CCNC(C#C)C#N,2.5995,72.82,-0.2671,-0.0442,0.223,0.109453,33.03,-416.763285,-416.753555,-416.752611,-416.799322,9
52015,C(C=O)NC(C#N)C#N,2.3054,68.06,-0.2789,-0.0565,0.2224,0.098883,31.197,-432.864659,-432.855224,-432.85428,-432.900584,9
52016,C#CC(C#C)OCC=O,2.6907,74.45,-0.261,-0.0316,0.2294,0.10664,34.203,-420.533662,-420.523665,-420.522721,-420.569953,9
52017,O=CCOC(C#C)C#N,3.4991,69.49,-0.2727,-0.0435,0.2292,0.096196,32.259,-436.636982,-436.627297,-436.626353,-436.673151,9
52018,C(C=O)OC(C#N)C#N,2.3684,64.45,-0.2853,-0.0569,0.2284,0.085665,30.392,-452.736175,-452.726803,-452.725859,-452.772196,9
52019,C#CC(CNC=O)C#C,3.2134,77.91,-0.2554,0.0166,0.272,0.121377,34.673,-400.699064,-400.68922,-400.688276,-400.73552,9
52020,O=CNCC(C#C)C#N,2.8376,72.35,-0.2709,0.0007,0.2717,0.111031,32.709,-416.805629,-416.796166,-416.795222,-416.841026,9
52021,C#CC(COC=O)C#C,3.6101,73.9,-0.2766,0.0029,0.2795,0.108571,33.53,-420.56843,-420.558844,-420.557899,-420.603692,9
52022,O=COCC(C#C)C#N,5.4662,69.2,-0.2941,-0.0116,0.2824,0.098065,31.556,-436.67237,-436.663072,-436.662128,-436.707663,9
52023,N=COCC(C=O)C#C,3.8194,74.62,-0.2586,-0.0341,0.2245,0.120187,33.641,-437.843866,-437.833715,-437.832771,-437.88211,9
52024,N=COCC(C=O)C#N,1.9819,68.53,-0.2751,-0.0662,0.2089,0.110052,31.518,-453.950364,-453.940829,-453.939885,-453.986673,9
52025,O=CCCC(C=O)C#C,3.0145,76.87,-0.2556,-0.0462,0.2094,0.131097,34.636,-421.805775,-421.795514,-421.79457,-421.843002,9
52026,O=CCCC(C=O)C#N,1.8125,71.03,-0.2636,-0.061,0.2026,0.120811,32.485,-437.912202,-437.902371,-437.901427,-437.948943,9
52027,O=CCNC(C=O)C#C,3.8196,73.35,-0.2446,-0.0449,0.1996,0.119639,33.991,-437.841421,-437.831373,-437.830429,-437.877964,9
52028,O=CCNC(C=O)C#N,1.7514,68.6,-0.2702,-0.0718,0.1984,0.109238,32.043,-453.941936,-453.932113,-453.931169,-453.979161,9
52029,O=CCOC(C=O)C#C,1.7193,69.51,-0.2637,-0.0503,0.2134,0.106454,33.247,-457.716128,-457.706001,-457.705056,-457.753305,9
52030,O=CCOC(C=O)C#N,2.2967,64.22,-0.2783,-0.0703,0.208,0.095824,31.387,-473.818121,-473.808241,-473.807296,-473.855699,9
52031,O=CNCC(C=O)C#C,2.6234,73.24,-0.2551,-0.0476,0.2075,0.1215,33.33,-437.882789,-437.873109,-437.872165,-437.91912,9
52032,O=CNCC(C=O)C#N,2.0406,66.96,-0.274,-0.0551,0.2188,0.110877,31.637,-453.986352,-453.976901,-453.975957,-454.022059,9
52033,O=COCC(C=O)C#C,5.0708,70.49,-0.2652,-0.0444,0.2208,0.108171,32.576,-457.747544,-457.737787,-457.736843,-457.78416,9
52034,O=COCC(C=O)C#N,3.5946,64.01,-0.2949,-0.071,0.2239,0.097786,30.52,-473.852795,-473.843424,-473.84248,-473.889056,9
52035,C(CN(C=N)C=O)C=O,2.6878,73.53,-0.2556,-0.0356,0.22,0.134175,32.698,-455.174953,-455.165197,-455.164253,-455.211576,9
52036,N=COCC(C=O)C=O,2.4594,69.55,-0.2662,-0.0586,0.2076,0.120204,32.49,-475.024889,-475.014886,-475.013942,-475.062076,9
52037,C(CC(C=O)C=O)C=O,1.6491,72.17,-0.2608,-0.0669,0.1939,0.130989,33.52,-458.980395,-458.970096,-458.969152,-459.018467,9
52038,C(CN(C=O)C=O)C=O,3.9422,69.01,-0.262,-0.0507,0.2114,0.120955,32.009,-475.060952,-475.051197,-475.050252,-475.097762,9
52039,C(C=O)NC(C=O)C=O,1.1822,68.46,-0.2563,-0.0664,0.1899,0.119679,32.632,-475.023821,-475.013932,-475.012988,-475.060709,9
52040,C(C=O)OC(C=O)C=O,1.8236,64.38,-0.2637,-0.0648,0.1989,0.106429,32.057,-494.89721,-494.887315,-494.886371,-494.934084,9
52041,C(C(C=O)C=O)NC=O,0.8704,66.91,-0.2621,-0.0519,0.2103,0.121388,32.168,-475.059566,-475.049856,-475.048911,-475.096855,9
52042,C(C(C=O)C=O)OC=O,1.9733,64.88,-0.273,-0.0659,0.2071,0.108036,31.43,-494.927137,-494.917388,-494.916444,-494.964339,9
52043,N=COCC1(CC1)C#C,3.3761,80.81,-0.252,0.0258,0.2778,0.145583,34.357,-401.894509,-401.885058,-401.884114,-401.929569,9
52044,N=COCC1(CC1)C#N,4.1878,75.63,-0.2695,0.0102,0.2796,0.135307,32.212,-418.001344,-417.992223,-417.991279,-418.036426,9
52045,N=COCC1(CN1)C#C,3.1582,78.41,-0.2511,0.0082,0.2593,0.134209,33.43,-417.933302,-417.92385,-417.922906,-417.968819,9
52046,N=COCC1(CN1)C#N,3.7396,72.85,-0.2786,-0.0037,0.2749,0.123848,31.381,-434.038613,-434.029502,-434.028558,-434.073956,9
52047,N=COCC1(CO1)C#C,3.8294,73.29,-0.2611,0.0118,0.273,0.121398,32.656,-437.812687,-437.80349,-437.802546,-437.847621,9
52048,N=COCC1(CO1)C#N,6.137,68.34,-0.2761,-0.0102,0.266,0.110899,30.677,-453.915217,-453.906322,-453.905378,-453.950113,9
52049,C#CC1(CC1)CCC=O,2.6659,83.49,-0.2471,-0.0205,0.2266,0.156079,35.431,-385.855231,-385.845435,-385.84449,-385.890903,9
52050,C1CC1(CCC=O)C#N,3.4238,77.9,-0.2586,-0.0309,0.2277,0.145925,33.253,-401.962548,-401.953101,-401.952157,-401.998147,9
52051,O=CCCC1(CN1)C#C,2.4331,79.85,-0.252,-0.0259,0.2261,0.144783,34.418,-401.89231,-401.882704,-401.88176,-401.927864,9
52052,O=CCCC1(CN1)C#N,3.7844,74.39,-0.2644,-0.0365,0.2279,0.134505,32.352,-417.998037,-417.98876,-417.987815,-418.033509,9
52053,O=CCCC1(CO1)C#C,2.8183,75.81,-0.2528,-0.0239,0.2288,0.131895,33.721,-421.775126,-421.765545,-421.764601,-421.810879,9
52054,O=CCCC1(CO1)C#N,4.642,70.72,-0.2634,-0.0345,0.2289,0.121501,31.714,-437.878673,-437.869414,-437.86847,-437.914344,9
52055,C#CC1(CC1)NCC=O,3.4202,78.86,-0.2303,-0.0171,0.2132,0.144352,35.076,-401.88815,-401.878589,-401.877645,-401.92331,9
52056,C1CC1(C#N)NCC=O,4.2981,74.53,-0.2549,-0.0369,0.218,0.133965,33.028,-417.995013,-417.985616,-417.984672,-418.030552,9
52057,C#CC1(CC1)OCC=O,2.8268,76.19,-0.2533,-0.0286,0.2247,0.131326,34.127,-421.768257,-421.758645,-421.757701,-421.803882,9
52058,C1CC1(C#N)OCC=O,3.8619,70.9,-0.2688,-0.0401,0.2287,0.12101,32.083,-437.873349,-437.864067,-437.863123,-437.908856,9
52059,C#CC1(CC1)CNC=O,2.8299,79.14,-0.2504,0.025,0.2755,0.146282,34.432,-401.929272,-401.919848,-401.918904,-401.964201,9
52060,C1CC1(CNC=O)C#N,1.7573,73.66,-0.2656,0.0119,0.2774,0.136141,32.264,-418.037137,-418.028102,-418.027158,-418.071754,9
52061,O=CNCC1(CN1)C#C,3.6079,75.33,-0.2458,0.0138,0.2597,0.135131,33.39,-417.968046,-417.958883,-417.957939,-418.002385,9
52062,O=CNCC1(CN1)C#N,3.8586,70.06,-0.2659,0.0001,0.2661,0.124848,31.298,-434.074843,-434.066063,-434.065119,-434.108888,9
52063,O=CNCC1(CO1)C#C,2.3784,72.33,-0.2554,0.0125,0.2679,0.12191,32.754,-437.847359,-437.838119,-437.837175,-437.882623,9
52064,O=CNCC1(CO1)C#N,4.7394,67.55,-0.2674,-0.0084,0.2589,0.111477,30.778,-453.950494,-453.941584,-453.94064,-453.985584,9
52065,C#CC1(CC1)COC=O,4.222,76.14,-0.2589,0.0099,0.2688,0.133308,33.35,-421.798466,-421.789189,-421.788245,-421.833378,9
52066,C1CC1(COC=O)C#N,5.7865,71.11,-0.2861,-0.0033,0.2828,0.122988,31.243,-437.904131,-437.895162,-437.894218,-437.93915,9
52067,O=COCC1(CN1)C#C,4.4878,72.74,-0.2634,0.0033,0.2667,0.121994,32.322,-437.834451,-437.825368,-437.824424,-437.869254,9
52068,O=COCC1(CN1)C#N,6.2378,67.79,-0.2893,-0.0101,0.2791,0.111493,30.353,-453.938598,-453.929787,-453.928843,-453.97354,9
52069,O=COCC1(CO1)C#C,4.9317,68.74,-0.2763,0.0036,0.2799,0.109066,31.67,-457.715725,-457.706674,-457.705729,-457.750647,9
52070,O=COCC1(CO1)C#N,6.3567,63.82,-0.2923,-0.0153,0.277,0.098639,29.677,-473.817628,-473.808922,-473.807978,-473.852339,9
52071,N=COCC1(CC1)C=O,3.9445,75.84,-0.2553,-0.0311,0.2243,0.14604,32.966,-439.078619,-439.069335,-439.068391,-439.113788,9
52072,N=COCC1(CN1)C=O,1.4028,72.35,-0.2579,-0.0343,0.2235,0.134441,32.202,-455.117569,-455.108192,-455.107248,-455.153298,9
52073,N=COCC1(CO1)C=O,4.7335,68.83,-0.2619,-0.0516,0.2103,0.12145,31.519,-474.993843,-474.984708,-474.983764,-475.028906,9
52074,C1CC1(CCC=O)C=O,3.8142,77.9,-0.2473,-0.0269,0.2204,0.156491,34.038,-423.038439,-423.028823,-423.027879,-423.074095,9
52075,O=CCCC1(CN1)C=O,3.1353,74.03,-0.2539,-0.0359,0.218,0.144971,33.267,-439.076121,-439.066562,-439.065618,-439.111947,9
52076,O=CCCC1(CO1)C=O,3.6244,70.63,-0.2533,-0.0493,0.204,0.132115,32.526,-458.956956,-458.947472,-458.946528,-458.992876,9
52077,C1CC1(C=O)NCC=O,2.013,74.21,-0.2429,-0.0372,0.2057,0.144385,33.87,-439.072666,-439.062959,-439.062015,-439.108829,9
52078,C1CC1(C=O)OCC=O,4.3935,71.14,-0.2526,-0.0327,0.2199,0.13165,32.847,-458.950481,-458.941029,-458.940084,-458.986155,9
52079,C1CC1(CNC=O)C=O,2.0887,73.82,-0.2514,-0.0288,0.2225,0.146868,32.856,-439.114899,-439.105774,-439.10483,-439.149416,9
52080,O=CNCC1(CN1)C=O,1.9579,69.73,-0.2496,-0.0338,0.2159,0.135523,32.046,-455.154048,-455.145057,-455.144113,-455.188353,9
52081,O=CNCC1(CO1)C=O,3.4738,67.46,-0.2545,-0.0559,0.1985,0.122329,31.395,-475.029316,-475.020303,-475.019359,-475.064239,9
52082,C1CC1(COC=O)C=O,5.6035,71.28,-0.265,-0.0343,0.2307,0.133574,32.049,-458.982262,-458.973119,-458.972175,-459.01727,9
52083,O=COCC1(CN1)C=O,5.4088,67.59,-0.2669,-0.0436,0.2233,0.122112,31.222,-475.018971,-475.009917,-475.008972,-475.054122,9
52084,O=COCC1(CO1)C=O,5.7342,64.12,-0.2754,-0.0566,0.2188,0.109217,30.512,-494.897351,-494.888428,-494.887484,-494.932087,9
52085,N=COCC12CC(C1)C2,3.2109,83.11,-0.2602,0.0225,0.2828,0.171478,31.684,-403.093717,-403.085064,-403.084119,-403.129153,9
52086,N=COCC12CC(C1)O2,3.6931,74.53,-0.2479,0.0266,0.2745,0.14706,30.677,-439.007673,-438.999391,-438.998447,-439.041546,9
52087,N=COCC12CN(C1)C2,3.8018,79.04,-0.2347,0.0167,0.2515,0.15981,30.897,-419.115977,-419.107385,-419.106441,-419.151872,9
52088,O=CCCC12CC(C1)C2,2.7189,84.82,-0.2484,-0.0196,0.2289,0.182184,32.66,-387.054494,-387.045722,-387.044778,-387.089288,9
52089,O=CCCC12CC(C1)O2,3.0629,77.49,-0.2426,-0.0213,0.2213,0.157457,31.767,-422.96956,-422.960881,-422.959937,-423.004287,9
52090,O=CCCC12CN(C1)C2,1.6654,81.23,-0.2334,-0.0247,0.2088,0.170649,31.818,-403.077243,-403.068566,-403.067622,-403.112083,9
52091,O=CCNC12CN(C1)C2,3.3131,76.25,-0.2371,-0.0296,0.2074,0.15927,31.315,-419.118941,-419.110508,-419.109564,-419.153396,9
52092,O=CCOC12CC(C1)C2,2.7462,77.12,-0.2582,-0.029,0.2292,0.157776,31.352,-422.974544,-422.965936,-422.964992,-423.009504,9
52093,O=CCOC12CN(C1)C2,1.0548,73.5,-0.2521,-0.0341,0.218,0.1462,30.502,-438.999555,-438.991019,-438.990075,-439.034689,9
52094,O=CNCC12CC(C1)C2,3.5731,81.06,-0.2504,0.0326,0.283,0.172221,31.751,-403.126437,-403.117962,-403.117018,-403.161221,9
52095,O=CNCC12CC(C1)O2,2.7715,73.99,-0.2472,0.0288,0.276,0.147615,30.736,-439.042191,-439.033889,-439.032945,-439.076431,9
52096,O=CNCC12CN(C1)C2,3.8598,76.39,-0.2257,0.025,0.2507,0.160654,30.995,-419.14891,-419.140534,-419.13959,-419.183309,9
52097,O=COCC12CC(C1)C2,3.9749,77.55,-0.2773,0.0084,0.2857,0.159449,30.583,-422.997657,-422.989378,-422.988433,-423.032042,9
52098,O=COCC12CC(C1)O2,4.8983,69.9,-0.2529,0.0083,0.2612,0.134787,29.696,-458.910893,-458.902794,-458.90185,-458.944566,9
52099,O=COCC12CN(C1)C2,3.5334,73.81,-0.2397,0.0022,0.242,0.147894,29.755,-439.019273,-439.011108,-439.010164,-439.053549,9
52100,N=COCC12CC1CC2,3.5307,83.08,-0.2558,0.0253,0.2811,0.170829,32.723,-403.11412,-403.105067,-403.104122,-403.149866,9
52101,N=COCC12CC1CO2,4.3056,74.81,-0.2481,0.0278,0.2759,0.147008,31.147,-439.030205,-439.021613,-439.020669,-439.064653,9
52102,N=COCC12CC1OC2,3.2368,74.43,-0.243,0.0208,0.2637,0.146975,31.055,-439.026449,-439.017858,-439.016914,-439.061131,9
52103,N=COCC12CCC1N2,3.6317,78.06,-0.2508,0.029,0.2798,0.159887,31.726,-419.159414,-419.150725,-419.149781,-419.193972,9
52104,N=COCC12CCC1O2,3.9621,74.48,-0.2595,0.0251,0.2846,0.146843,31.256,-439.039123,-439.030509,-439.029565,-439.073494,9
52105,O=CCCC12CC1CC2,2.7202,84.57,-0.2434,-0.0192,0.2242,0.18168,33.654,-387.074426,-387.065263,-387.064319,-387.109602,9
52106,O=CCCC12CC1CO2,3.3071,77.55,-0.2396,-0.0201,0.2195,0.157537,32.176,-422.992004,-422.983093,-422.982149,-423.026994,9
52107,O=CCCC12CC1OC2,1.0773,76.89,-0.2377,-0.0255,0.2122,0.157456,32.162,-422.98676,-422.977809,-422.976865,-423.021922,9
52108,O=CCCC12CCC1N2,3.0559,80.98,-0.2453,-0.0188,0.2265,0.17044,32.74,-403.11928,-403.110277,-403.109332,-403.154349,9
52109,O=CCCC12CCC1O2,2.8443,77.24,-0.2495,-0.0228,0.2267,0.157264,32.335,-423.000427,-422.991424,-422.99048,-423.035648,9
52110,O=CCCC12CN1CC2,2.3867,80.51,-0.2377,-0.0233,0.2144,0.170043,32.784,-403.11301,-403.103975,-403.103031,-403.148173,9
52111,O=CCNC12CC1OC2,0.9103,73.48,-0.2308,-0.0304,0.2004,0.145898,31.74,-439.025391,-439.016596,-439.015651,-439.060153,9
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52250,O=CNCC1CC2NC12,3.1345,76.47,-0.2294,0.0341,0.2635,0.160496,31.767,-419.182908,-419.174248,-419.173303,-419.217517,9
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52256,O=COCC1CC2OC12,3.8696,69.19,-0.2677,0.0081,0.2758,0.134808,29.791,-458.937655,-458.929302,-458.928358,-458.972162,9
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52258,N=COCC1CN=CO1,2.0998,70.89,-0.256,0.0097,0.2657,0.136737,29.652,-455.148715,-455.140225,-455.139281,-455.183426,9
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52266,O=COCC1CN=CO1,3.0673,66.13,-0.2658,0.0015,0.2673,0.124546,28.622,-475.052097,-475.043824,-475.04288,-475.086523,9
52267,N=C1OCC1CCC=O,3.3821,74.47,-0.2504,-0.0216,0.2288,0.146618,31.783,-439.09264,-439.083553,-439.082609,-439.128025,9
52268,N=C1OCC1CNC=O,3.0514,71.54,-0.2515,0.0095,0.261,0.136921,30.566,-455.16756,-455.158928,-455.157984,-455.202259,9
52269,N=C1OCC1COC=O,5.3661,67.22,-0.2746,0.0094,0.284,0.123614,29.862,-475.033309,-475.024696,-475.023752,-475.068003,9
52270,N=C1OCC1NCC=O,3.8608,71.29,-0.2493,-0.0254,0.224,0.135099,31.207,-455.126526,-455.117573,-455.116629,-455.16167,9
52271,N=C1OCC1OCC=O,3.3455,67.48,-0.2606,-0.0313,0.2293,0.121893,30.542,-475.004148,-474.995161,-474.994217,-475.039729,9
52272,N=COCC1CCC1=O,4.5426,75.18,-0.2518,-0.0336,0.2182,0.146393,32.227,-439.085743,-439.076603,-439.075659,-439.120978,9
52273,N=COCC1CNC1=O,5.6576,71.73,-0.2576,0.0173,0.2748,0.13594,31.383,-455.155028,-455.145988,-455.145044,-455.190246,9
52274,N=COCC1COC1=N,4.0043,71.88,-0.2601,0.0109,0.271,0.135848,30.905,-455.130255,-455.121387,-455.120443,-455.165511,9
52275,N=COCC1COC1=O,4.1119,67.02,-0.2684,-0.0061,0.2623,0.123887,29.824,-475.034193,-475.025543,-475.024598,-475.06909,9
52276,N=COCC1NCC1=O,2.872,72.13,-0.2494,-0.0396,0.2098,0.135075,31.387,-455.124153,-455.115172,-455.114228,-455.159391,9
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52287,O=CCOC1CCC1=O,4.1977,70.54,-0.2399,-0.0367,0.2032,0.132255,31.962,-458.959378,-458.950022,-458.949077,-458.995437,9
52288,O=CCOC1CNC1=O,4.8636,67.15,-0.2466,-0.0296,0.2171,0.121936,31.021,-475.028299,-475.019116,-475.018172,-475.064099,9
52289,O=CCOC1COC1=O,3.7915,62.58,-0.2665,-0.0385,0.2281,0.10984,29.549,-494.906578,-494.897714,-494.89677,-494.942208,9
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52291,O=CNCC1CNC1=O,4.4866,71.3,-0.2491,0.0171,0.2662,0.13693,31.057,-455.191573,-455.182757,-455.181813,-455.2264,9
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52296,O=COCC1CNC1=O,7.0092,66.93,-0.2641,0.0121,0.2762,0.123618,30.369,-475.057939,-475.049121,-475.048177,-475.092815,9
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52300,N=COCC1COC=N1,1.8046,71.51,-0.2541,0.0073,0.2614,0.136906,29.591,-455.147877,-455.139304,-455.13836,-455.183088,9
52301,N=COCC1OCC=C1,4.8547,76.17,-0.2394,0.0008,0.2402,0.147447,30.994,-439.07732,-439.068604,-439.06766,-439.112085,9
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52304,O=CCCC1OCC=C1,3.8705,79.39,-0.2398,-0.0171,0.2226,0.157957,32.006,-423.038157,-423.029073,-423.028129,-423.073687,9
52305,O=CCOC1CCC=C1,3.2171,78.96,-0.2532,-0.0261,0.2271,0.157719,32.162,-423.032603,-423.023414,-423.02247,-423.068438,9
52306,O=CCOC1OCC=C1,3.77,71.38,-0.2538,-0.0253,0.2285,0.133804,30.477,-458.96149,-458.952643,-458.951699,-458.997061,9
52307,O=CNCC1CCC=C1,3.4958,82.38,-0.2384,0.0197,0.2581,0.17222,32.688,-403.188693,-403.179639,-403.178695,-403.2244,9
52308,O=CNCC1COC=N1,3.1281,71.07,-0.2505,0.0065,0.257,0.137802,29.493,-455.182633,-455.174196,-455.173252,-455.217442,9
52309,O=CNCC1OCC=C1,4.0702,76.14,-0.2395,0.0042,0.2437,0.148196,30.938,-439.111939,-439.103252,-439.102307,-439.146844,9
52310,O=COCC1CCC=C1,4.3082,78.2,-0.251,0.0037,0.2547,0.159519,31.42,-423.060188,-423.051342,-423.050397,-423.095545,9
52311,O=COCC1COC=N1,2.619,67.0,-0.2634,-0.0009,0.2626,0.124623,28.616,-475.051227,-475.042796,-475.041852,-475.086515,9
52312,O=COCC1OCC=C1,5.6285,71.34,-0.2491,-0.0034,0.2457,0.135271,29.959,-458.981198,-458.972697,-458.971753,-459.015658,9
52313,N=COCC1CCCO1,4.5551,77.66,-0.2523,0.0337,0.286,0.171798,32.411,-440.28702,-440.277852,-440.276908,-440.32281,9
52314,N=COCC1CCOC1,3.3582,78.03,-0.2573,0.0214,0.2787,0.171803,32.258,-440.283205,-440.273979,-440.273035,-440.319413,9
52315,N=COCC1COCO1,3.4896,70.19,-0.255,0.0265,0.2815,0.147884,30.678,-476.207422,-476.198595,-476.197651,-476.242631,9
52316,N=COCC1OCCO1,2.4358,69.12,-0.249,0.0253,0.2743,0.148035,30.522,-476.212366,-476.203737,-476.202793,-476.246908,9
52317,C1CCC(C1)CCC=O,2.9514,87.06,-0.2467,-0.0177,0.229,0.205954,35.126,-388.322787,-388.312912,-388.311968,-388.359975,9
52318,O=CCCC1CCCO1,3.9836,80.6,-0.2444,-0.015,0.2294,0.182027,33.51,-424.247882,-424.238346,-424.237402,-424.284413,9
52319,O=CCCC1CCOC1,1.83,79.93,-0.247,-0.024,0.2231,0.181967,33.506,-424.241234,-424.231545,-424.230601,-424.278191,9
52320,O=CCCC1COCO1,2.2469,72.85,-0.2509,-0.0216,0.2293,0.158385,31.716,-460.168788,-460.159566,-460.158622,-460.204888,9
52321,C1COC(O1)CCC=O,3.8686,73.53,-0.2488,-0.0191,0.2297,0.158133,31.856,-460.172803,-460.163474,-460.16253,-460.20917,9
52322,C1CCC(C1)OCC=O,2.9907,79.61,-0.255,-0.0261,0.2288,0.181628,33.642,-424.240625,-424.231092,-424.230147,-424.277219,9
52323,O=CCOC1CCCO1,3.5117,72.55,-0.2548,-0.0252,0.2295,0.158238,31.83,-460.173342,-460.164165,-460.163221,-460.209345,9
52324,O=CCOC1CCOC1,2.5086,72.73,-0.2524,-0.0314,0.221,0.157591,32.02,-460.158157,-460.148817,-460.147873,-460.194596,9
52325,C1CCC(C1)CNC=O,3.7262,83.76,-0.2484,0.034,0.2824,0.196037,34.217,-404.395861,-404.386307,-404.385363,-404.43293,9
52326,O=CNCC1CCCO1,4.1648,77.54,-0.2441,0.0367,0.2808,0.172316,32.417,-440.321963,-440.312829,-440.311884,-440.358157,9
52327,O=CNCC1CCOC1,2.102,75.71,-0.2525,0.0261,0.2786,0.172535,32.418,-440.314746,-440.305647,-440.304702,-440.350192,9
52328,O=CNCC1COCO1,3.1139,70.0,-0.2505,0.0315,0.282,0.148639,30.618,-476.242927,-476.234139,-476.233194,-476.278242,9
52329,C1COC(O1)CNC=O,2.1612,68.23,-0.242,0.0283,0.2702,0.148494,30.89,-476.243126,-476.23438,-476.233436,-476.277732,9
52330,C1CCC(C1)COC=O,4.188,79.89,-0.2753,0.0113,0.2866,0.183244,33.059,-424.267779,-424.258429,-424.257485,-424.304433,9
52331,O=COCC1CCCO1,5.4237,72.88,-0.2649,0.0161,0.2809,0.159607,31.395,-460.190797,-460.18184,-460.180896,-460.226234,9
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52348,C(C=O)NCC#CC#N,3.3001,81.9,-0.2652,-0.0567,0.2085,0.110599,31.981,-416.780659,-416.770984,-416.77004,-416.817104,9
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52350,C(C=O)OCC#CC#N,3.5786,77.96,-0.2737,-0.0605,0.2132,0.097416,31.204,-436.655208,-436.645534,-436.64459,-436.69194,9
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52352,C(CNC=O)C#CC#N,6.4494,81.88,-0.2715,-0.042,0.2295,0.112114,31.85,-416.822192,-416.812738,-416.811794,-416.858075,9
52353,C#CC#CCCOC=O,3.1649,85.97,-0.256,-0.0263,0.2297,0.109517,32.779,-420.592371,-420.582716,-420.581772,-420.628585,9
52354,C(COC=O)C#CC#N,1.2161,78.7,-0.2973,-0.0543,0.243,0.099262,30.558,-436.69136,-436.682077,-436.681133,-436.727448,9
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52356,C(CC=O)CC#CC=O,1.9282,82.7,-0.2617,-0.0644,0.1972,0.132098,33.717,-421.814794,-421.804346,-421.803402,-421.853454,9
52357,C(C=O)NCC#CC=O,1.1188,79.32,-0.2591,-0.0681,0.191,0.120608,33.055,-437.847294,-437.837007,-437.836062,-437.885137,9
52358,C(C=O)OCC#CC=O,1.1966,75.45,-0.2696,-0.0706,0.199,0.107492,32.257,-457.722637,-457.712385,-457.711441,-457.760582,9
52359,C(CNC=O)C#CC=O,5.0294,79.09,-0.266,-0.0614,0.2046,0.12207,32.933,-437.887697,-437.877551,-437.876607,-437.925761,9
52360,C(COC=O)C#CC=O,2.0651,75.73,-0.2764,-0.0722,0.2042,0.109235,31.654,-457.757513,-457.747564,-457.74662,-457.795545,9
52361,C(CNC(=N)C#N)C=O,0.9052,74.78,-0.2627,-0.0501,0.2126,0.122692,32.991,-434.083904,-434.074018,-434.073074,-434.120817,9
52362,N=C(OCCC=O)C#C,3.3071,75.79,-0.259,-0.0358,0.2232,0.12082,33.277,-437.857915,-437.848136,-437.847192,-437.894323,9
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52366,C#CC(=O)CCCC=O,3.9577,77.63,-0.2527,-0.0639,0.1887,0.131355,34.448,-421.815608,-421.805383,-421.804439,-421.852846,9
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52368,C#CC(=O)NCCC=O,3.7163,75.39,-0.2527,-0.0374,0.2153,0.121115,33.794,-437.883326,-437.873325,-437.872381,-437.920263,9
52369,C#CC(=O)OCCC=O,2.6313,71.18,-0.2646,-0.0504,0.2142,0.108502,32.323,-457.757487,-457.747767,-457.746823,-457.794146,9
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52371,C#CC(=O)CNCC=O,4.6652,74.27,-0.2439,-0.07,0.1739,0.120211,33.746,-437.851681,-437.841681,-437.840736,-437.888497,9
52372,C(C=O)NCC(=O)C#N,2.4799,68.88,-0.2599,-0.0991,0.1608,0.109472,32.065,-453.95014,-453.940405,-453.93946,-453.986821,9
52373,C#CC(=O)COCC=O,4.4225,70.85,-0.2618,-0.0675,0.1943,0.106887,32.907,-457.723353,-457.713312,-457.712368,-457.760425,9
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52379,C(CNC(=N)C=O)C=O,2.3996,74.05,-0.2498,-0.0763,0.1735,0.133306,33.607,-455.158252,-455.148185,-455.147241,-455.195427,9
52380,N=C(OCCC=O)C=O,1.6135,69.25,-0.2647,-0.0841,0.1806,0.121002,32.092,-475.036374,-475.026678,-475.025733,-475.072965,9
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52443,C#CCCCCOC=O,3.4874,80.4,-0.2689,0.0066,0.2754,0.156169,35.631,-423.017785,-423.007317,-423.006373,-423.055334,9
52444,C(CCOC=O)CC#N,0.3771,75.34,-0.2873,-0.0008,0.2866,0.145971,33.518,-439.125522,-439.115427,-439.114483,-439.162917,9
52445,C(COC=O)NCC#N,5.758,71.7,-0.2623,-0.0044,0.2579,0.134779,32.654,-455.159092,-455.149267,-455.148323,-455.196107,9
52446,C#CCOCCOC=O,4.5326,72.42,-0.2702,0.0118,0.282,0.132216,33.823,-458.92943,-458.919435,-458.918491,-458.96621,9
52447,C(COC=O)OCC#N,6.2291,67.59,-0.2813,-0.0046,0.2767,0.121896,31.797,-475.033687,-475.024047,-475.023103,-475.070332,9
52448,N=COCCCCC=O,2.8613,80.66,-0.2556,-0.0266,0.229,0.168078,35.548,-440.291299,-440.280445,-440.279501,-440.330126,9
52449,N=COCCCNC=O,3.0194,77.21,-0.2579,0.0187,0.2765,0.15809,34.649,-456.363206,-456.352666,-456.351721,-456.402154,9
52450,N=COCCCOC=N,5.8908,78.96,-0.2661,0.0158,0.2819,0.15707,34.668,-456.330135,-456.319274,-456.31833,-456.370938,9
52451,N=COCCCOC=O,5.422,73.88,-0.2722,0.0016,0.2738,0.145127,33.538,-476.233391,-476.222984,-476.22204,-476.272159,9
52452,N=COCCOCC=O,3.5174,71.88,-0.2622,-0.0357,0.2265,0.144027,33.865,-476.206237,-476.195934,-476.19499,-476.244181,9
52453,C(CCC=O)CCC=O,2.6794,82.58,-0.2511,-0.0262,0.2249,0.178719,36.515,-424.251383,-424.240366,-424.239422,-424.290293,9
52454,C(CCNC=O)CC=O,3.229,78.55,-0.2497,-0.0227,0.227,0.168897,35.639,-440.323854,-440.313173,-440.312229,-440.362609,9
52455,C(CCOC=O)CC=O,2.4097,75.64,-0.259,-0.0305,0.2286,0.156057,34.43,-460.194754,-460.184268,-460.183324,-460.233084,9
52456,C(CC=O)COCC=O,1.7114,75.36,-0.2572,-0.0328,0.2244,0.154383,35.034,-460.16568,-460.154832,-460.153887,-460.204403,9
52457,C(COCCC=O)C=O,0.5736,75.93,-0.2581,-0.0335,0.2247,0.154759,34.835,-460.166238,-460.155488,-460.154544,-460.204851,9
52458,C(COCC=O)NC=O,1.3102,71.89,-0.2565,-0.0382,0.2183,0.144637,33.927,-476.240064,-476.229698,-476.228754,-476.27845,9
52459,C(COC=O)OCC=O,4.7333,67.33,-0.2667,-0.0373,0.2295,0.131842,32.859,-496.109751,-496.09965,-496.098705,-496.147403,9
52460,C(CNC=O)CNC=O,0.406,74.64,-0.2504,0.0238,0.2742,0.158921,34.774,-456.396422,-456.386032,-456.385088,-456.435313,9
52461,C(CNC=O)COC=O,4.6194,71.62,-0.2616,0.0053,0.2669,0.146043,33.576,-476.266777,-476.256576,-476.255632,-476.305928,9
52462,C(COC=O)COC=O,4.2855,68.96,-0.2887,-0.0041,0.2846,0.133125,32.421,-496.136478,-496.126458,-496.125513,-496.174546,9
52463,CC#CC#CC#CC#C,1.9087,143.53,-0.2266,-0.0676,0.1589,0.085798,33.347,-345.074477,-345.064771,-345.063827,-345.108868,9
52464,CC#CC#CC#CC#N,7.3662,130.86,-0.254,-0.0911,0.1628,0.076809,29.965,-361.170924,-361.161882,-361.160938,-361.205111,9
52465,CC#CC#CC#CC=O,5.4511,124.01,-0.2455,-0.0946,0.1508,0.086502,31.278,-382.236313,-382.226517,-382.225573,-382.27439,9
52466,CC#CC#CC(=O)C#C,4.6453,101.72,-0.2535,-0.0912,0.1622,0.085547,32.31,-382.220338,-382.210572,-382.209628,-382.258772,9
52467,CC#CC#CC(=O)C#N,6.713,96.49,-0.2751,-0.1169,0.1582,0.074927,30.477,-398.319528,-398.310077,-398.309132,-398.357422,9
52468,CC#CC#CC(=O)C=O,3.8694,93.78,-0.2599,-0.1108,0.1492,0.085406,31.387,-419.396451,-419.386673,-419.385729,-419.43457,9
52469,CC#CC#CC(C)(C)C,0.0412,108.42,-0.2248,0.0035,0.2283,0.178702,40.33,-349.930925,-349.919454,-349.91851,-349.969839,9
52470,CC#CC#CC(C)(C)O,1.3431,100.69,-0.2281,-0.0061,0.222,0.154852,39.198,-385.853296,-385.842069,-385.841125,-385.891225,9
52471,CC#CC#CC(C)C#C,0.7834,103.17,-0.2316,-0.0069,0.2247,0.132151,36.692,-347.480194,-347.469487,-347.468542,-347.518923,9
52472,CC#CC#CC(C)C#N,4.3609,97.76,-0.2458,-0.0229,0.2229,0.121831,34.644,-363.587051,-363.57669,-363.575746,-363.626159,9
52473,CC#CC#CC(N)C#N,3.3039,94.4,-0.2488,-0.0301,0.2188,0.110959,34.147,-379.626386,-379.616162,-379.615218,-379.664852,9
52474,CC#CC#CC(O)C#C,2.2573,95.95,-0.2389,-0.0238,0.2151,0.108613,35.312,-383.398884,-383.388466,-383.387522,-383.437816,9
52475,CC#CC#CC(O)C#N,4.7017,90.74,-0.2556,-0.0422,0.2134,0.098173,33.329,-399.503678,-399.493608,-399.492664,-399.542632,9
52476,CC#CC#CC(C)C=O,3.0163,99.61,-0.2341,-0.0369,0.1971,0.132021,35.654,-384.662326,-384.651581,-384.650636,-384.70056,9
52477,CC#CC#CC(O)C=O,3.0856,91.58,-0.2402,-0.0509,0.1893,0.108772,33.762,-420.585022,-420.574862,-420.573918,-420.62381,9
52478,CC#CC#CC1(CC1)C,0.2024,107.74,-0.2152,0.0008,0.216,0.156814,36.517,-348.710285,-348.699908,-348.698964,-348.747629,9
52479,CC#CC#CC1(C)CN1,1.7875,104.24,-0.2205,-0.0105,0.2099,0.14544,35.675,-364.751431,-364.741147,-364.740203,-364.78917,9
52480,CC#CC#CC1(C)CO1,2.1049,99.33,-0.2314,-0.0168,0.2146,0.132506,34.918,-384.631032,-384.620862,-384.619917,-384.668862,9
52481,CC#CC#CC1(CC1)O,1.6369,100.37,-0.2201,-0.012,0.2082,0.133233,35.127,-384.631439,-384.621453,-384.620509,-384.668401,9
52482,CC#CC#CC1CC1C,0.4305,107.81,-0.2148,-0.0008,0.214,0.157184,36.026,-348.710475,-348.700131,-348.699187,-348.749107,9
52483,CC#CC#CC1CC1O,1.1807,100.53,-0.2198,-0.0062,0.2135,0.133236,34.94,-384.632088,-384.62186,-384.620916,-384.670391,9
52484,CC#CC#CC1CN1C,1.5798,104.58,-0.2165,-0.0121,0.2043,0.14532,35.071,-364.740203,-364.730025,-364.729081,-364.777702,9
52485,CC#CC#CC1NC1C,1.239,103.94,-0.222,-0.0073,0.2147,0.145826,35.128,-364.749254,-364.73908,-364.738135,-364.786936,9
52486,CC#CC#CC1OC1C,2.2272,99.64,-0.2314,-0.0198,0.2117,0.132811,34.52,-384.632059,-384.621923,-384.620979,-384.669754,9
52487,CC#CC#CC1CCC1,0.2233,107.28,-0.2231,-0.0014,0.2218,0.158325,34.423,-348.708682,-348.698795,-348.697851,-348.746752,9
52488,CC#CC#CC1CCO1,1.9414,98.98,-0.2312,-0.0184,0.2128,0.134282,32.729,-384.625419,-384.615676,-384.614731,-384.662831,9
52489,CC#CC#CC1COC1,1.9858,98.34,-0.2325,-0.0111,0.2215,0.134471,32.632,-384.624884,-384.615171,-384.614227,-384.662949,9
52490,CC#CC#CCC(=O)C,2.2743,97.93,-0.2284,-0.0163,0.212,0.131389,35.898,-384.672428,-384.661428,-384.660484,-384.713983,9
52491,CC#CC#CCC(=O)N,3.1997,93.7,-0.2268,-0.0022,0.2245,0.121425,35.445,-400.742202,-400.731473,-400.730528,-400.782817,9
52492,CC#CC#CCC(C)C,0.2252,108.28,-0.2251,0.0011,0.2262,0.179416,39.243,-349.930576,-349.919238,-349.918294,-349.969281,9
52493,CC#CC#CCC(C)O,1.6193,100.1,-0.2274,-0.0015,0.226,0.155969,37.952,-385.855466,-385.844402,-385.843458,-385.893634,9
52494,CC#CC#CCC1CC1,0.2108,104.58,-0.2251,0.0013,0.2264,0.157462,35.457,-348.704029,-348.693797,-348.692853,-348.741831,9
52495,CC#CC#CCC1CN1,1.4392,101.03,-0.2298,-0.0041,0.2257,0.146326,34.401,-364.743117,-364.733061,-364.732116,-364.78096,9
52496,CC#CC#CCC1CO1,1.5721,97.62,-0.2292,-0.0037,0.2255,0.133439,33.705,-384.625026,-384.615044,-384.6141,-384.662629,9
52497,CC#CC#CCN1CC1,1.8615,99.75,-0.2328,-0.0121,0.2207,0.145813,34.384,-364.735582,-364.725561,-364.724616,-364.774607,9
52498,CC#CC#CCCC#C,0.8622,105.11,-0.231,-0.006,0.225,0.132509,36.036,-347.48485,-347.474182,-347.473237,-347.523509,9
52499,CC#CC#CCCC#N,4.5983,99.16,-0.2421,-0.0182,0.2239,0.122249,33.953,-363.592323,-363.582026,-363.581082,-363.630806,9
52500,CC#CC#CCCC=O,2.8666,99.25,-0.2337,-0.031,0.2028,0.132241,34.909,-384.661408,-384.650686,-384.649742,-384.701851,9
52501,CC#CC#CCNC=O,4.1332,95.87,-0.2367,-0.0176,0.2191,0.122162,34.021,-400.73123,-400.720839,-400.719894,-400.770593,9
52502,CC#CC#CCOC=N,4.1617,95.21,-0.2429,-0.0258,0.2171,0.121596,33.858,-400.696845,-400.686477,-400.685533,-400.736117,9
52503,CC#CC#CCOC=O,4.5784,90.81,-0.2473,-0.0305,0.2168,0.109317,32.876,-420.599863,-420.589677,-420.588732,-420.639208,9
52504,CC#CC(=O)C#CC#C,3.9936,98.19,-0.2583,-0.0909,0.1675,0.085364,32.576,-382.22033,-382.210555,-382.209611,-382.257553,9
52505,CC#CC(=O)C#CC#N,5.379,89.18,-0.2875,-0.1149,0.1726,0.075014,30.451,-398.316271,-398.306854,-398.30591,-398.353274,9
52506,CC#CC(=O)C#CC=O,4.4978,85.1,-0.2795,-0.0922,0.1873,0.085027,31.558,-419.38417,-419.374105,-419.373161,-419.424473,9
52507,CC#CC(=O)C(=O)C#C,1.4513,78.59,-0.2586,-0.1064,0.1522,0.084362,32.463,-419.382715,-419.372766,-419.371822,-419.420704,9
52508,CC#CC(=O)C(=O)C#N,5.874,73.13,-0.2871,-0.134,0.1531,0.073738,30.679,-435.480376,-435.470755,-435.469811,-435.517712,9
52509,CC#CC(=O)C(=O)C=O,4.2058,71.41,-0.2476,-0.1273,0.1202,0.084264,31.508,-456.551084,-456.54107,-456.540126,-456.589877,9
52510,CC#CC(=O)C(C)(C)C,3.3686,89.37,-0.2474,-0.044,0.2034,0.177824,40.062,-387.097598,-387.086087,-387.085143,-387.136717,9
52511,CC#CC(=O)C(C)(C)O,2.7685,83.24,-0.2503,-0.0479,0.2024,0.153856,39.028,-423.022903,-423.011551,-423.010607,-423.06185,9
52512,CC#CC(=O)C(C)C#C,3.2472,85.01,-0.25,-0.0521,0.1979,0.131098,36.489,-384.650518,-384.639699,-384.638755,-384.690598,9
52513,CC#CC(=O)C(C)C#N,7.1925,80.87,-0.2757,-0.0685,0.2072,0.120899,34.377,-400.755621,-400.745195,-400.744251,-400.79389,9
52514,CC#CC(=O)C(O)C#C,4.5234,78.23,-0.2629,-0.0683,0.1946,0.107954,34.628,-420.574142,-420.563949,-420.563005,-420.611341,9
52515,CC#CC(=O)C(O)C#N,4.9612,73.57,-0.2977,-0.086,0.2117,0.097457,32.625,-436.679712,-436.669865,-436.66892,-436.716982,9
52516,CC#CC(=N)N(C)C=O,3.5459,83.81,-0.2552,-0.0454,0.2098,0.13372,34.559,-418.007966,-417.997629,-417.996685,-418.045364,9
52517,CC#CC(=O)C(C)C=O,1.8804,81.08,-0.2539,-0.0682,0.1856,0.130975,35.366,-421.829584,-421.818675,-421.817731,-421.870199,9
52518,CC#CC(=O)C(O)C=O,5.827,75.08,-0.2533,-0.0781,0.1753,0.107797,33.46,-457.753479,-457.743376,-457.742431,-457.79103,9
52519,CC#CC(=O)N(C)C=N,3.1092,85.97,-0.2498,-0.0444,0.2054,0.134145,34.508,-418.016588,-418.006246,-418.005302,-418.053962,9
52520,CC#CC(=O)N(C)C=O,5.1605,79.22,-0.2607,-0.0579,0.2028,0.121487,33.652,-437.913705,-437.903409,-437.902465,-437.952955,9
52521,CC#CC(=O)C1(CC1)C,3.3287,88.03,-0.2496,-0.0457,0.2039,0.156262,35.973,-385.879472,-385.869196,-385.868251,-385.916847,9
52522,CC#CC(=O)C1(C)CN1,3.8159,84.89,-0.2496,-0.0569,0.1927,0.145185,34.953,-401.922119,-401.91201,-401.911066,-401.959094,9
52523,CC#CC(=O)C1(C)CO1,2.8055,79.8,-0.254,-0.0552,0.1988,0.131956,34.5,-421.800275,-421.790147,-421.789203,-421.837266,9
52524,CC#CC(=O)C1(CC1)O,3.2679,81.49,-0.2466,-0.0521,0.1945,0.132334,34.97,-421.802946,-421.7929,-421.791956,-421.839571,9
52525,CC#CC(=O)C1CC1C,3.2088,89.87,-0.2492,-0.0454,0.2038,0.156707,35.591,-385.878969,-385.868724,-385.86778,-385.916178,9
52526,CC#CC(=O)C1CC1O,4.1073,83.99,-0.242,-0.056,0.186,0.133385,33.668,-421.805657,-421.796072,-421.795128,-421.842413,9
52527,CC#CC(=O)C1CN1C,2.6901,87.73,-0.2291,-0.0568,0.1724,0.144828,34.62,-401.906773,-401.896657,-401.895712,-401.944769,9
52528,CC#CC(=O)C1NC1C,4.5372,86.17,-0.2469,-0.0503,0.1966,0.145179,34.784,-401.915263,-401.905134,-401.90419,-401.952394,9
52529,CC#CC(=O)C1OC1C,4.4853,82.01,-0.2582,-0.0597,0.1985,0.132255,34.031,-421.797773,-421.787706,-421.786762,-421.835504,9
52530,CC#CC(=O)N1CC1C,3.7284,85.09,-0.2466,-0.0286,0.2181,0.145011,34.621,-401.926967,-401.916813,-401.915869,-401.964578,9
52531,CC#CC(=O)C1CCC1,3.4545,87.65,-0.2491,-0.0448,0.2043,0.157569,34.044,-385.874837,-385.864896,-385.863951,-385.912692,9
52532,CC#CC(=O)C1CCO1,4.7898,79.71,-0.2436,-0.0499,0.1937,0.133521,32.332,-421.791481,-421.781693,-421.780749,-421.829736,9
52533,CC#CC(=O)C1COC1,4.3866,79.57,-0.25,-0.0546,0.1954,0.133731,32.2,-421.790919,-421.781192,-421.780247,-421.828593,9
52534,CC#CC(=O)N1CCC1,4.3066,85.25,-0.235,-0.0133,0.2217,0.14636,33.116,-401.93912,-401.929077,-401.928133,-401.978107,9
52535,CC#CC(=N)NC(=O)C,5.6315,82.92,-0.2495,-0.0331,0.2164,0.133532,35.096,-418.02811,-418.01754,-418.016595,-418.066588,9
52536,CC#CC(=N)NC(=O)N,6.1323,79.18,-0.2477,-0.0235,0.2242,0.123246,34.738,-434.090692,-434.080537,-434.079593,-434.128381,9
52537,CC#CC(=N)OC(C)=O,3.9259,78.81,-0.2626,-0.0387,0.2239,0.120382,34.12,-437.901936,-437.891535,-437.890591,-437.940409,9
52538,CC#CC(=N)OC(N)=O,4.8324,74.89,-0.2585,-0.0274,0.231,0.109977,33.86,-453.968181,-453.957956,-453.957012,-454.006727,9
52539,CC#CC(=O)CC(=O)C,2.2044,81.94,-0.2482,-0.0644,0.1838,0.131374,35.181,-421.84068,-421.829983,-421.829039,-421.8807,9
52540,CC#CC(=O)CC(=O)N,3.8076,79.05,-0.2447,-0.066,0.1787,0.121542,34.223,-437.916583,-437.906407,-437.905463,-437.95535,9
52541,CC#CC(=O)NC(=N)C,1.9948,85.59,-0.2534,-0.0398,0.2137,0.134111,34.776,-418.028682,-418.018395,-418.017451,-418.066123,9
52542,CC#CC(=O)NC(=O)C,6.6964,79.24,-0.2481,-0.047,0.2011,0.120781,34.415,-437.920396,-437.909827,-437.908883,-437.959405,9
52543,CC#CC(=O)NC(=N)N,1.795,81.86,-0.2303,-0.0399,0.1904,0.123461,34.372,-434.091662,-434.081734,-434.08079,-434.128412,9
52544,CC#CC(=O)NC(=O)N,6.8381,75.36,-0.2527,-0.0391,0.2136,0.110663,33.836,-453.983384,-453.973262,-453.972317,-454.021682,9
52545,CC#CC(=O)OC(C)=N,2.6845,79.01,-0.2712,-0.0429,0.2283,0.120584,33.996,-437.896273,-437.885953,-437.885008,-437.934229,9
52546,CC#CC(=N)OC(C)C,2.0694,89.0,-0.2484,-0.0112,0.2371,0.167374,38.115,-403.137769,-403.126727,-403.125783,-403.176176,9
52547,CC#CC(=O)CC(C)C,3.3067,90.83,-0.2524,-0.0444,0.2081,0.178418,38.986,-387.09735,-387.085963,-387.085018,-387.136475,9
52548,CC#CC(=O)CC(C)O,4.6237,84.3,-0.2531,-0.0579,0.1952,0.155467,37.083,-423.027185,-423.016353,-423.015408,-423.066016,9
52549,CC#CC(=O)CN(C)C,3.3658,86.77,-0.2184,-0.047,0.1714,0.167018,37.731,-403.122838,-403.111641,-403.110697,-403.161668,9
52550,CC#CC(=O)NC(C)C,3.8612,88.51,-0.244,-0.0123,0.2317,0.167774,38.538,-403.167917,-403.156578,-403.155634,-403.207261,9
52551,CC#CC(=O)OC(C)C,2.2224,84.48,-0.2611,-0.0274,0.2337,0.155401,37.05,-423.046618,-423.035675,-423.034731,-423.085258,9
52552,CC#CC(=N)OC1CC1,1.8728,85.52,-0.2508,-0.0138,0.237,0.145303,34.241,-401.908602,-401.898726,-401.897782,-401.946018,9
52553,CC#CC(=O)CC1CC1,3.5127,85.89,-0.2468,-0.0454,0.2013,0.156791,35.042,-385.869971,-385.859703,-385.858759,-385.908365,9
52554,CC#CC(=O)CC1CN1,3.4241,82.46,-0.2457,-0.0517,0.194,0.145671,34.013,-401.909555,-401.899502,-401.898558,-401.947313,9
52555,CC#CC(=O)CC1CO1,4.3536,80.37,-0.2584,-0.0502,0.2082,0.132413,33.497,-421.792766,-421.782704,-421.781759,-421.830769,9
52556,CC#CC(=O)CN1CC1,2.9568,83.3,-0.2414,-0.0472,0.1942,0.144654,34.074,-401.901328,-401.891145,-401.890201,-401.941545,9
52557,CC#CC(=O)NC1CC1,3.8522,84.96,-0.2443,-0.0148,0.2295,0.145758,34.65,-401.938866,-401.928682,-401.927738,-401.977688,9
52558,CC#CC(=O)OC1CC1,2.3413,81.66,-0.2637,-0.0306,0.2331,0.133169,33.256,-421.814224,-421.804377,-421.803433,-421.854162,9
52559,CC#CC(=N)OCC#C,1.5503,84.87,-0.2565,-0.0184,0.238,0.120427,34.728,-400.682106,-400.671818,-400.670874,-400.720224,9
52560,CC#CC(=N)OCC#N,2.3325,80.04,-0.2698,-0.0333,0.2364,0.109977,32.733,-416.785829,-416.775877,-416.774933,-416.824903,9
52561,CC#CC(=O)CCC#C,3.5602,86.35,-0.2546,-0.0506,0.204,0.131395,35.861,-384.653171,-384.642435,-384.641491,-384.693182,9
52562,CC#CC(=O)CCC#N,5.1869,81.39,-0.274,-0.0632,0.2107,0.121198,33.73,-400.761648,-400.751322,-400.750378,-400.800157,9
52563,CC#CC(=O)NCC#C,3.8621,83.95,-0.2524,-0.0204,0.232,0.120984,35.12,-400.716622,-400.706106,-400.705162,-400.75538,9
52564,CC#CC(=O)NCC#N,4.9075,78.86,-0.2707,-0.0358,0.2349,0.110653,33.053,-416.822625,-416.812522,-416.811578,-416.860937,9
52565,CC#CC(=O)OCC#C,2.3015,80.15,-0.2693,-0.0358,0.2335,0.108426,33.68,-420.590576,-420.580381,-420.579437,-420.62897,9
52566,CC#CC(=O)OCC#N,4.0151,75.21,-0.2844,-0.0517,0.2327,0.098015,31.659,-436.694837,-436.685006,-436.684062,-436.732982,9
52567,CC#CC(=N)OCC=O,2.2118,79.16,-0.2627,-0.0424,0.2203,0.119953,33.78,-437.862734,-437.852287,-437.851343,-437.902029,9
52568,CC#CC(=O)CCC=O,4.7691,82.27,-0.2521,-0.0566,0.1956,0.131257,34.618,-421.830364,-421.81964,-421.818696,-421.870256,9
52569,CC#CC(=O)CNC=O,4.0706,79.13,-0.2501,-0.0649,0.1852,0.121229,33.549,-437.904477,-437.894139,-437.893195,-437.943922,9
52570,CC#CC(=O)COC=N,6.2284,80.13,-0.2548,-0.0628,0.1921,0.120779,33.571,-437.865843,-437.855567,-437.854623,-437.904398,9
52571,CC#CC(=O)COC=O,7.334,75.21,-0.2728,-0.0693,0.2035,0.108581,32.542,-457.769285,-457.759222,-457.758278,-457.807363,9
52572,CC#CC(=O)NCC=O,4.6524,79.48,-0.2522,-0.0357,0.2165,0.120817,34.021,-437.896715,-437.886259,-437.885314,-437.93531,9
52573,CC#CC(=O)OCC=O,4.7662,74.67,-0.2596,-0.0457,0.2139,0.108372,32.538,-457.77052,-457.760432,-457.759488,-457.810283,9
52574,CC#CC(C#C)C#CC,0.893,91.4,-0.2451,0.0393,0.2844,0.13108,37.3,-347.461178,-347.44989,-347.448946,-347.501331,9
52575,CC#CC(C#CC)C#N,4.343,86.22,-0.2636,0.0189,0.2825,0.120701,35.272,-363.568101,-363.557171,-363.556227,-363.607856,9
52576,CC#CC(C#C)C(C)=O,1.9204,83.91,-0.2419,-0.0209,0.221,0.130368,36.914,-384.645599,-384.634578,-384.633634,-384.684366,9
52577,CC#CC(C#C)C(N)=O,4.1854,80.0,-0.2409,0.0179,0.2587,0.120655,36.283,-400.719045,-400.708442,-400.707498,-400.756497,9
52578,CC#C[C-](C#N)C(N)=[NH2+],6.0071,89.42,-0.1954,-0.0095,0.1859,0.12362,35.787,-396.943238,-396.933058,-396.932114,-396.979281,9
52579,CC#CC(C#C)C(C)C,0.7342,93.78,-0.2462,0.0405,0.2867,0.178096,40.389,-349.904644,-349.893175,-349.892231,-349.9427,9
52580,CC#CC(C#C)C(C)O,1.691,86.73,-0.2468,0.0325,0.2793,0.154887,38.837,-385.832995,-385.821928,-385.820984,-385.870774,9
52581,CC#CC(C#N)C(C)C,4.1103,88.55,-0.2649,0.0218,0.2867,0.167859,38.299,-366.013081,-366.001967,-366.001022,-366.051164,9
52582,CC#CC(C#N)C(C)O,5.128,81.22,-0.2675,0.0227,0.2902,0.144007,37.265,-401.936754,-401.925743,-401.924799,-401.974853,9
52583,CC#CC(C#N)N(C)C,3.5194,85.35,-0.2362,0.0113,0.2475,0.156336,37.274,-382.039237,-382.028283,-382.027339,-382.076655,9
52584,CC#CC(C#C)C1CC1,0.7887,90.41,-0.2458,0.0424,0.2883,0.156209,36.556,-348.678189,-348.667848,-348.666903,-348.715178,9
52585,CC#CC(C#C)C1CN1,1.534,86.19,-0.2424,0.0307,0.2731,0.14518,35.381,-364.718678,-364.708557,-364.707613,-364.755664,9
52586,CC#CC(C#C)C1CO1,1.5845,82.76,-0.2495,0.0337,0.2831,0.132209,34.692,-384.59825,-384.588184,-384.58724,-384.63536,9
52587,CC#CC(C#C)N1CC1,1.3259,87.65,-0.2405,0.0265,0.267,0.144136,35.551,-364.708247,-364.698079,-364.697135,-364.745277,9
52588,CC#CC(C#N)C1CC1,4.2387,85.22,-0.2643,0.0232,0.2875,0.145893,34.479,-364.786387,-364.776361,-364.775417,-364.824154,9
52589,CC#CC(C#N)C1CN1,3.3537,81.14,-0.2574,0.0115,0.2689,0.134749,33.394,-380.82515,-380.815349,-380.814405,-380.862046,9
52590,CC#CC(C#N)C1CO1,4.3053,77.8,-0.2677,0.0139,0.2816,0.121885,32.652,-400.705104,-400.695383,-400.694438,-400.742113,9
52591,CC#CC(C#N)N1CC1,5.0958,81.45,-0.2577,0.0044,0.2621,0.134025,33.465,-380.816346,-380.806549,-380.805605,-380.854416,9
52592,CC#CC(C)(C#C)C#C,0.925,89.06,-0.2516,0.0307,0.2824,0.130433,38.299,-347.451544,-347.440683,-347.439739,-347.488503,9
52593,CC#CC(C)(C#C)C#N,4.1332,83.87,-0.27,0.0108,0.2808,0.120093,36.226,-363.558001,-363.54748,-363.546536,-363.594908,9
52594,CC#CC(C)(C#N)C#N,5.0645,78.85,-0.2899,-0.011,0.2789,0.109627,34.275,-379.661123,-379.650929,-379.649985,-379.697826,9
52595,CC#CC(C#C)(C#C)N,2.1202,85.92,-0.2446,0.011,0.2556,0.119425,37.802,-363.491164,-363.480415,-363.479471,-363.527974,9
52596,CC#CC(N)(C#C)C#N,5.0171,80.74,-0.2631,-0.0093,0.2539,0.109025,35.774,-379.596681,-379.586264,-379.585319,-379.633418,9
52597,CC#CC(C#N)(C#N)N,6.0614,75.73,-0.2828,-0.0314,0.2514,0.098485,33.87,-395.698648,-395.688546,-395.687602,-395.735233,9
52598,CC#CC(C#C)(C#C)O,2.2002,82.5,-0.2585,-0.0049,0.2536,0.106549,37.029,-383.370233,-383.359614,-383.35867,-383.407095,9
52599,CC#CC(O)(C#C)C#N,5.3773,77.37,-0.277,-0.0262,0.2508,0.096046,35.061,-399.474556,-399.464224,-399.46328,-399.511385,9
52600,CC#CC(C#N)(C#N)O,5.9014,72.41,-0.3024,-0.0481,0.2543,0.085502,33.155,-415.575703,-415.565718,-415.564774,-415.612172,9
52601,CC#CC(C)(C)C#CC,0.2717,97.08,-0.2367,0.0458,0.2825,0.177805,40.97,-349.915986,-349.903901,-349.902957,-349.956113,9
52602,CC#CC(C)(C#CC)O,1.9793,90.04,-0.2418,0.0266,0.2684,0.154069,39.772,-385.840384,-385.828561,-385.827617,-385.880098,9
52603,CC#CC(C)(C)C(=O)C,2.4008,88.07,-0.235,-0.0094,0.2257,0.177317,40.498,-387.093269,-387.081539,-387.080595,-387.132517,9
52604,CC#CC(C)(C)C(=O)N,3.8213,84.61,-0.2331,0.0364,0.2696,0.167534,39.812,-403.172827,-403.161476,-403.160531,-403.210668,9
52605,CC#CC(C)([NH3+])C([O-])=O,5.1265,77.0,-0.2452,0.0182,0.2634,0.145174,36.67,-439.097215,-439.086687,-439.085742,-439.134819,9
52606,CC#CC(C)(O)C(C)=O,3.359,81.46,-0.2362,-0.0192,0.217,0.153468,39.444,-423.023917,-423.012375,-423.011431,-423.06239,9
52607,CC#CC(C)(O)C(N)=O,3.4465,77.62,-0.2349,0.018,0.2528,0.143671,38.702,-439.097914,-439.086761,-439.085817,-439.135743,9
52608,CC#CC(C)(C)C(C)C,0.2562,97.88,-0.2397,0.0663,0.3061,0.225086,43.909,-352.348375,-352.336237,-352.335293,-352.386253,9
52609,CC#CC(C)(C)C(C)O,1.2497,90.84,-0.2363,0.0668,0.3032,0.201316,42.819,-388.274277,-388.262297,-388.261353,-388.312423,9
52610,CC#CC(C)(O)C(C)C,1.7708,90.79,-0.2471,0.0451,0.2922,0.201175,42.865,-388.277792,-388.265823,-388.264878,-388.315663,9
52611,CC#CC(C)(O)C(C)O,2.441,83.89,-0.2487,0.0377,0.2863,0.177882,41.337,-424.206304,-424.194704,-424.19376,-424.245227,9
52612,CC#CC(C)(C)C1CC1,0.2251,94.66,-0.2385,0.0667,0.3052,0.202893,40.181,-351.125127,-351.114013,-351.113069,-351.162812,9
52613,CC#CC(C)(C)C1CO1,1.7191,87.05,-0.2434,0.0592,0.3026,0.17889,38.425,-387.050416,-387.039565,-387.038621,-387.087353,9
52614,CC#CC(C)(C)N1CC1,1.5448,91.32,-0.2298,0.0522,0.2821,0.190927,39.269,-367.164998,-367.154093,-367.153149,-367.202019,9
52615,CC#CC(C)(O)C1CC1,1.8406,87.77,-0.2475,0.0423,0.2898,0.179192,39.017,-387.055338,-387.044483,-387.043538,-387.092577,9
52616,CC#CC(C)(O)C1CN1,2.8144,84.23,-0.236,0.0351,0.2712,0.168032,38.063,-403.096579,-403.085792,-403.084848,-403.133859,9
52617,CC#CC(C)(O)C1CO1,2.1561,79.87,-0.2485,0.0365,0.2851,0.155133,37.282,-422.976129,-422.965491,-422.964547,-423.013229,9
52618,CC#CC(C)(C)CC#C,0.8091,94.28,-0.2436,0.0433,0.2869,0.17785,40.773,-349.909272,-349.897818,-349.896874,-349.947148,9
52619,CC#CC(C)(C)CC#N,4.3123,88.79,-0.2588,0.0243,0.2831,0.167622,38.656,-366.018031,-366.006948,-366.006004,-366.055765,9
52620,CC#CC(C)(N)CC#N,5.5857,85.55,-0.2475,0.026,0.2734,0.156703,38.227,-382.061786,-382.050793,-382.049849,-382.09947,9
52621,CC#CC(C)(O)CC#C,2.2065,87.22,-0.2485,0.0352,0.2837,0.153987,39.683,-385.834203,-385.822944,-385.821999,-385.871683,9
52622,CC#CC(C)(O)CC#N,5.6553,81.88,-0.2677,0.0181,0.2858,0.143756,37.563,-401.942722,-401.931852,-401.930908,-401.979957,9
52623,CC#CC(C)(C)CC=O,2.8949,89.13,-0.2427,-0.027,0.2157,0.177765,39.558,-387.083698,-387.072158,-387.071214,-387.122978,9
52624,CC#CC(C)(C)NC=O,4.0931,85.49,-0.2471,0.0275,0.2746,0.16756,38.82,-403.158572,-403.147447,-403.146503,-403.196607,9
52625,CC#CC(C)(C)OC=N,3.6518,87.52,-0.2517,0.0273,0.279,0.166586,38.89,-403.124974,-403.113737,-403.112793,-403.162919,9
52626,CC#CC(C)(C)OC=O,4.5877,82.6,-0.2618,0.01,0.2718,0.154346,37.916,-423.028378,-423.017326,-423.016382,-423.066044,9
52627,CC#CC(C)(O)CC=O,3.9424,81.85,-0.2413,-0.0218,0.2195,0.153897,38.536,-423.011947,-423.000696,-422.999752,-423.050016,9
52628,CC#CC(C)(C=O)C#C,2.5624,85.08,-0.2463,-0.0333,0.213,0.130437,37.141,-384.638442,-384.62752,-384.626576,-384.677545,9
52629,CC#CC(C)(C=O)C#N,5.7591,79.46,-0.2664,-0.0481,0.2183,0.119943,35.155,-400.742108,-400.731548,-400.730604,-400.779478,9
52630,CC#CC(O)(C=O)C#C,3.6096,77.86,-0.2534,-0.0384,0.215,0.106375,36.041,-420.556575,-420.545875,-420.544931,-420.593816,9
52631,CC#CC(O)(C=O)C#N,5.9263,72.83,-0.2736,-0.058,0.2157,0.095962,34.05,-436.6607,-436.650371,-436.649427,-436.697705,9
52632,CC#CC(C)(C=O)C=O,4.1115,79.57,-0.2473,-0.0424,0.2049,0.130336,36.003,-421.819794,-421.808824,-421.80788,-421.860568,9
52633,CC#CC(C=O)(C=O)O,3.9852,72.28,-0.2484,-0.0493,0.1991,0.106327,34.959,-457.738271,-457.727541,-457.726596,-457.776287,9
52634,CC#CC(=NCC#N)N,3.9412,84.51,-0.2487,-0.0268,0.2219,0.122455,34.635,-396.921033,-396.910796,-396.909852,-396.959087,9
52635,CC#CC(C)C#CC#C,1.2481,100.0,-0.2409,-0.0126,0.2283,0.13195,36.96,-347.478871,-347.468129,-347.467185,-347.516778,9
52636,CC#CC(C)C#CC#N,5.4308,92.53,-0.2665,-0.0393,0.2272,0.121816,34.644,-363.579505,-363.569156,-363.568212,-363.617316,9
52637,CC#CC(N)C#CC#N,4.2094,89.76,-0.2668,-0.046,0.2208,0.110973,34.122,-379.619413,-379.609195,-379.608251,-379.657095,9
52638,CC#CC(O)C#CC#C,2.083,92.8,-0.2466,-0.0282,0.2183,0.108399,35.606,-383.397926,-383.387482,-383.386538,-383.435555,9
52639,CC#CC(O)C#CC#N,5.0415,85.35,-0.2759,-0.054,0.2219,0.098246,33.291,-399.497275,-399.487236,-399.486292,-399.534791,9
52640,CC#CC(C)C#CC=O,4.1105,89.62,-0.2601,-0.0598,0.2003,0.131818,35.706,-384.645033,-384.634027,-384.633083,-384.684749,9
52641,CC#CC(O)C#CC=O,3.7372,82.62,-0.269,-0.0668,0.2022,0.108334,34.344,-420.563618,-420.552962,-420.552017,-420.602843,9
52642,CC#CC(C)C(=O)C#C,2.9361,84.33,-0.2456,-0.0586,0.1871,0.131154,36.438,-384.647557,-384.636744,-384.6358,-384.686371,9
52643,CC#CC(C)C(=O)C#N,3.9685,80.07,-0.2655,-0.0865,0.1791,0.120569,34.637,-400.746094,-400.735613,-400.734669,-400.783868,9
52644,CC#CC(O)C(=O)C#C,3.5761,77.63,-0.2543,-0.0745,0.1798,0.107918,34.678,-420.571011,-420.560739,-420.559795,-420.608721,9
52645,CC#CC(O)C(=O)C#N,2.5322,73.07,-0.2739,-0.101,0.1729,0.097094,33.146,-436.668811,-436.658707,-436.657763,-436.706399,9
52646,CC#CC(C)C(=O)C=O,1.2436,78.9,-0.2438,-0.0977,0.1461,0.131336,35.371,-421.821654,-421.810942,-421.809998,-421.859656,9
52647,CC#CC(O)C(=O)C=O,2.097,72.12,-0.255,-0.1069,0.1481,0.107852,33.88,-457.744486,-457.734172,-457.733228,-457.782226,9
52648,CC#CC(C)C(C)(C)C,0.2503,97.7,-0.2404,0.0598,0.3002,0.224905,43.836,-352.350383,-352.338256,-352.337312,-352.38957,9
52649,CC#CC(C)C(C)(C)O,1.2402,90.77,-0.2396,0.0549,0.2945,0.200983,42.892,-388.278705,-388.26671,-388.265765,-388.316541,9
52650,CC#CC(O)C(C)(C)C,1.9502,90.53,-0.2476,0.0388,0.2864,0.201171,42.772,-388.276996,-388.265033,-388.264088,-388.315153,9
52651,CC#CC(O)C(C)(C)O,2.4929,83.83,-0.247,0.0334,0.2804,0.177874,41.217,-424.207714,-424.196155,-424.195211,-424.245847,9
52652,CC#CC(C)C(C)C#C,0.8651,94.59,-0.2429,0.0457,0.2887,0.178405,40.301,-349.908637,-349.897216,-349.896272,-349.946232,9
52653,CC#CC(C)C(C)C#N,4.3979,88.98,-0.259,0.0284,0.2874,0.16818,38.219,-366.017552,-366.006489,-366.005545,-366.05488,9
52654,CC#CC(C)C(N)C#N,5.0073,85.48,-0.2558,0.0187,0.2746,0.157267,37.75,-382.058884,-382.047933,-382.046989,-382.096296,9
52655,CC#CC(C)C(O)C#C,1.2068,87.51,-0.2423,0.0279,0.2702,0.154669,39.119,-385.829285,-385.818016,-385.817072,-385.867095,9
52656,CC#CC(C)C(O)C#N,3.8231,82.04,-0.2588,0.0082,0.267,0.14431,37.108,-401.935788,-401.924872,-401.923928,-401.973379,9
52657,CC#CC(N)C(C)C#N,4.2382,85.51,-0.2495,0.0208,0.2703,0.157179,37.802,-382.060016,-382.049022,-382.048078,-382.09801,9
52658,CC#CC(N)C(N)C#N,3.117,82.35,-0.2467,0.0159,0.2626,0.146202,37.46,-398.100178,-398.089261,-398.088317,-398.137552,9
52659,CC#CC(N)C(O)C#N,3.2443,78.66,-0.2507,0.0031,0.2538,0.133372,36.665,-417.977936,-417.96714,-417.966196,-418.015855,9
52660,CC#CC(O)C(C)C#C,2.4645,87.43,-0.2486,0.0309,0.2795,0.154621,39.194,-385.830036,-385.818756,-385.817812,-385.867718,9
52661,CC#CC(O)C(C)C#N,5.9629,81.94,-0.269,0.0146,0.2836,0.144417,37.08,-401.938649,-401.927748,-401.926804,-401.976188,9
52662,CC#CC(O)C(N)C#N,2.1667,77.16,-0.2655,0.0188,0.2843,0.13406,36.181,-417.984633,-417.974077,-417.973133,-418.021792,9
52663,CC#CC(O)C(O)C#C,1.0471,80.57,-0.2469,0.0216,0.2685,0.130854,38.023,-421.750667,-421.739505,-421.738561,-421.789433,9
52664,CC#CC(O)C(O)C#N,3.1987,73.28,-0.2758,0.005,0.2808,0.121449,35.132,-437.861539,-437.851274,-437.85033,-437.898071,9
52665,CC#CC(C)C(C)C=O,2.9785,89.25,-0.2425,-0.0217,0.2208,0.178162,39.196,-387.086025,-387.074529,-387.073585,-387.124539,9
52666,CC#CC(C)C(O)C=O,2.3483,82.43,-0.2449,-0.0428,0.2021,0.155064,37.339,-423.010928,-423.000002,-422.999058,-423.048908,9
52667,CC#CC(C)N(C)C=O,4.2006,86.29,-0.242,0.028,0.27,0.167968,37.792,-403.152305,-403.141125,-403.140181,-403.190568,9
52668,CC#CC(O)C(C)C=O,3.8356,81.97,-0.2431,-0.0184,0.2247,0.154658,37.963,-423.009799,-422.998566,-422.997622,-423.047999,9
52669,CC#CC(O)C(O)C=O,3.0328,75.13,-0.2515,-0.0393,0.2122,0.131403,36.172,-458.93646,-458.925716,-458.924772,-458.975224,9
52670,CC#CC(C)C1(C)CC1,0.3105,94.26,-0.2409,0.0603,0.3012,0.203046,39.934,-351.129244,-351.118182,-351.117237,-351.166923,9
52671,CC#CC(C)C1(C)CO1,2.0382,87.04,-0.2443,0.0549,0.2992,0.178908,38.416,-387.056868,-387.04591,-387.044966,-387.097438,9
52672,CC#CC(C)C1(O)CC1,1.5612,86.89,-0.2415,0.0565,0.298,0.17934,38.81,-387.055245,-387.044488,-387.043544,-387.092413,9
52673,CC#CC(O)C1(C)CC1,1.9889,87.48,-0.2487,0.039,0.2877,0.179333,38.899,-387.053735,-387.042765,-387.041821,-387.091175,9
52674,CC#CC(O)C1(C)CN1,2.8487,83.97,-0.2346,0.0311,0.2657,0.168284,37.837,-403.097335,-403.086583,-403.085639,-403.13444,9
52675,CC#CC(O)C1(C)CO1,1.7622,80.02,-0.2511,0.0405,0.2916,0.155874,36.682,-422.981606,-422.971244,-422.9703,-423.018359,9
52676,CC#CC(O)C1(O)CC1,2.48,80.27,-0.2527,0.0411,0.2938,0.156171,37.091,-422.981174,-422.970822,-422.969877,-423.018159,9
52677,CC#CC(C)C1CC1C,0.357,94.44,-0.2398,0.0615,0.3014,0.203325,39.637,-351.126112,-351.114949,-351.114005,-351.164118,9
52678,CC#CC(C)C1CC1O,1.4393,88.22,-0.2354,0.0653,0.3007,0.179663,38.432,-387.051653,-387.040756,-387.039812,-387.089613,9
52679,CC#CC(C)C1CN1C,1.2579,92.61,-0.2202,0.0577,0.2779,0.191406,38.749,-367.159232,-367.14816,-367.147216,-367.198184,9
52680,CC#CC(C)C1OC1C,1.6127,87.47,-0.2437,0.0589,0.3027,0.179119,38.052,-387.051633,-387.040671,-387.039727,-387.089524,9
52681,CC#CC(C)N1CC1C,1.5737,91.85,-0.2194,0.0516,0.271,0.191303,38.852,-367.161655,-367.150663,-367.149719,-367.199626,9
52682,CC#CC(O)C1CC1C,1.7598,88.7,-0.2455,0.0407,0.2863,0.179549,38.575,-387.050984,-387.039907,-387.038963,-387.089812,9
52683,CC#CC(O)C1CC1O,1.9984,79.54,-0.2336,0.0277,0.2613,0.156429,36.934,-422.972895,-422.96253,-422.961586,-423.009211,9
52684,CC#CC(O)C1CN1C,2.0653,85.81,-0.2236,0.0345,0.2581,0.167831,37.532,-403.082269,-403.071419,-403.070475,-403.120731,9
52685,CC#CC(O)C1NC1C,2.4852,85.39,-0.2392,0.0376,0.2767,0.168277,37.747,-403.093614,-403.082686,-403.081742,-403.131461,9
52686,CC#CC(O)C1OC1C,1.5443,81.72,-0.2498,0.0302,0.28,0.155245,37.103,-422.976339,-422.965395,-422.964451,-423.014785,9
52687,CC#CC(C)C1CCC1,0.1917,95.21,-0.2385,0.0625,0.301,0.2043,38.061,-351.130529,-351.119835,-351.118891,-351.168224,9
52688,CC#CC(C)C1CCO1,1.8237,87.74,-0.2369,0.0551,0.292,0.180628,36.303,-387.054804,-387.0443,-387.043356,-387.092648,9
52689,CC#CC(C)C1COC1,2.0852,87.31,-0.2422,0.0554,0.2976,0.180541,36.205,-387.048456,-387.037887,-387.036942,-387.086683,9
52690,CC#CC(O)C1CCC1,1.9181,88.05,-0.2456,0.0394,0.285,0.180783,36.864,-387.053182,-387.042728,-387.041784,-387.090215,9
52691,CC#CC(O)C1CCO1,1.4082,80.72,-0.2432,0.044,0.2871,0.157489,34.578,-422.97808,-422.968055,-422.967111,-423.017241,9
52692,CC#CC(O)C1COC1,3.2343,80.22,-0.2432,0.0315,0.2747,0.157031,34.971,-422.971112,-422.960814,-422.95987,-423.00891,9
52693,CC#CC(C)CC(C)=O,2.6133,88.86,-0.2365,-0.0126,0.2239,0.178011,39.33,-387.099598,-387.087979,-387.087035,-387.139197,9
52694,CC#CC(C)CC(N)=O,3.4892,85.19,-0.2367,0.0297,0.2664,0.167853,38.988,-403.171042,-403.159545,-403.158601,-403.210509,9
52695,CC#CC(C)NC(C)=O,3.7764,86.61,-0.2375,0.0317,0.2692,0.167309,38.803,-403.168546,-403.156872,-403.155928,-403.209374,9
52696,CC#CC(C)NC(N)=O,3.74,82.3,-0.2388,0.0474,0.2862,0.157236,38.177,-419.229713,-419.218645,-419.217701,-419.26823,9
52697,CC#CC(C)OC(C)=N,1.2233,87.07,-0.2434,0.0311,0.2745,0.167376,38.213,-403.142359,-403.131141,-403.130196,-403.180846,9
52698,CC#CC(C)OC(C)=O,2.2255,82.54,-0.2511,0.0162,0.2673,0.154881,37.337,-423.04771,-423.036459,-423.035515,-423.087118,9
52699,CC#CC(C)OC(N)=O,2.5928,78.6,-0.2493,0.0388,0.288,0.144757,36.891,-439.112067,-439.101249,-439.100305,-439.150431,9
52700,CC#CC([NH3+])CC([O-])=O,6.8408,78.42,-0.2461,0.0189,0.265,0.146562,35.06,-439.09962,-439.0895,-439.088556,-439.136701,9
52701,CC#CC(O)CC(C)=O,4.1552,82.39,-0.238,-0.0119,0.2261,0.15478,37.973,-423.020582,-423.009342,-423.008398,-423.059059,9
52702,CC#CC(O)CC(N)=O,4.1982,78.61,-0.2351,0.0209,0.2559,0.145184,36.973,-439.09557,-439.084867,-439.083923,-439.133257,9
52703,CC#CC(C)CC(C)C,0.0694,99.05,-0.2382,0.0614,0.2996,0.225679,42.816,-352.350002,-352.337847,-352.336903,-352.389283,9
52704,CC#CC(C)CC(C)O,1.4574,91.92,-0.2368,0.0629,0.2997,0.202091,41.639,-388.277594,-388.265656,-388.264712,-388.316802,9
52705,CC#CC(C)OC(C)C,1.3512,91.77,-0.2456,0.0477,0.2933,0.201262,41.466,-388.273843,-388.261876,-388.260932,-388.313221,9
52706,CC#CC(O)CC(C)C,1.7625,92.05,-0.2469,0.0401,0.2869,0.201966,41.63,-388.274835,-388.262867,-388.261923,-388.314226,9
52707,CC#CC(O)CC(C)O,3.1355,84.9,-0.2442,0.0404,0.2846,0.178515,40.395,-424.201626,-424.190009,-424.189065,-424.240108,9
52708,CC#CC(C)CC1CC1,0.0927,95.7,-0.2383,0.0647,0.303,0.203789,38.983,-351.126125,-351.115125,-351.11418,-351.164444,9
52709,CC#CC(C)CC1CO1,1.7375,88.69,-0.2417,0.0607,0.3024,0.179763,37.261,-387.049198,-387.038382,-387.037437,-387.087688,9
52710,CC#CC(C)CN1CC1,1.1078,92.65,-0.2324,0.0647,0.2971,0.192064,37.91,-367.160304,-367.149496,-367.148552,-367.198318,9
52711,CC#CC(C)OC1CC1,0.919,89.45,-0.2357,0.0463,0.2821,0.179123,37.69,-387.041329,-387.030569,-387.029625,-387.07933,9
52712,CC#CC(O)CC1CC1,1.791,88.53,-0.2453,0.0417,0.287,0.17993,37.878,-387.049541,-387.038681,-387.037737,-387.087961,9
52713,CC#CC(O)CC1CN1,3.5622,85.12,-0.2397,0.0354,0.2751,0.168969,36.789,-403.090146,-403.07954,-403.078596,-403.127786,9
52714,CC#CC(O)CC1CO1,3.2727,81.63,-0.2506,0.0356,0.2861,0.156145,36.069,-422.9733,-422.962753,-422.961809,-423.011449,9
52715,CC#CC(O)CN1CC1,2.5862,85.72,-0.2306,0.0393,0.2699,0.168303,36.774,-403.083651,-403.073063,-403.072119,-403.12116,9
52716,CC#CC(C)CCC#C,0.87,94.82,-0.2426,0.0475,0.2901,0.178665,39.713,-349.906597,-349.895123,-349.894178,-349.945517,9
52717,CC#CC(C)CCC#N,4.2834,89.63,-0.2541,0.0297,0.2838,0.168509,37.561,-366.015309,-366.004228,-366.003284,-366.054013,9
52718,CC#CC(C)NCC#N,4.572,86.61,-0.2448,0.0165,0.2612,0.156882,37.003,-382.046886,-382.035929,-382.034985,-382.085289,9
52719,CC#CC(C)OCC#C,1.3211,88.66,-0.2461,0.0232,0.2693,0.154094,38.187,-385.816287,-385.804986,-385.804042,-385.855789,9
52720,CC#CC(C)OCC#N,4.8432,83.49,-0.2587,0.0031,0.2617,0.143825,36.108,-401.922343,-401.911442,-401.910498,-401.961236,9
52721,CC#CC(O)CCC#C,2.1649,87.64,-0.2492,0.035,0.2841,0.155061,38.486,-385.831539,-385.82034,-385.819395,-385.870141,9
52722,CC#CC(O)CCC#N,4.7216,82.58,-0.2642,0.0239,0.2881,0.144912,36.316,-401.940585,-401.929794,-401.928849,-401.9789,9
52723,CC#CC(C)CCC=O,2.9072,90.09,-0.2448,-0.0217,0.2231,0.178591,38.451,-387.08448,-387.073019,-387.072075,-387.124056,9
52724,CC#CC(C)CNC=O,3.5436,86.15,-0.2436,0.0292,0.2728,0.168575,37.583,-403.157987,-403.146829,-403.145884,-403.197224,9
52725,CC#CC(C)COC=N,3.5604,88.05,-0.2522,0.0219,0.2741,0.167802,37.512,-403.126722,-403.115382,-403.114437,-403.167111,9
52726,CC#CC(C)COC=O,4.3425,82.89,-0.2578,0.0068,0.2645,0.155732,36.431,-423.030208,-423.019203,-423.018259,-423.069684,9
52727,CC#CC(C)NCC=O,3.1519,86.67,-0.2346,-0.0244,0.2101,0.166963,37.983,-403.120126,-403.108789,-403.107844,-403.159395,9
52728,CC#CC(C)OCC=O,3.3251,82.81,-0.252,-0.0273,0.2247,0.153787,37.153,-422.997867,-422.986514,-422.98557,-423.037805,9
52729,CC#CC(O)CCC=O,4.0103,83.15,-0.2466,-0.0182,0.2283,0.154971,37.227,-423.00927,-422.998073,-422.997129,-423.048817,9
52730,CC#CC(O)CNC=O,4.1079,79.98,-0.2483,0.022,0.2702,0.145181,36.108,-439.083395,-439.072618,-439.071674,-439.122355,9
52731,CC#CC(O)COC=N,5.3816,80.91,-0.2494,0.0246,0.2741,0.144465,36.183,-439.048647,-439.037841,-439.036896,-439.087226,9
52732,CC#CC(O)COC=O,6.1608,75.92,-0.266,0.0132,0.2793,0.132363,35.113,-458.95256,-458.942012,-458.941068,-458.990318,9
52733,CC#CC(C=O)C#CC,3.0371,88.43,-0.2405,-0.0297,0.2108,0.131113,36.179,-384.647188,-384.635902,-384.634958,-384.687585,9
52734,CC#CC(C=O)C(C)=O,1.8773,79.86,-0.2456,-0.0538,0.1918,0.130635,35.668,-421.829615,-421.81878,-421.817835,-421.868075,9
52735,CC#CC(C=O)C(N)=O,1.6184,75.54,-0.2512,-0.0495,0.2017,0.121005,34.586,-437.902858,-437.892659,-437.891715,-437.939812,9
52736,CC#CC(C=O)C(C)C,2.8951,89.49,-0.2404,-0.0246,0.2157,0.178103,39.232,-387.086095,-387.074594,-387.073649,-387.124646,9
52737,CC#CC(C=O)C(C)O,2.7827,81.8,-0.2468,-0.0387,0.208,0.1553,37.293,-423.013014,-423.002159,-423.001215,-423.051021,9
52738,CC#CC(C=O)N(C)C,2.2774,85.77,-0.202,-0.026,0.176,0.166523,38.159,-403.111899,-403.100636,-403.099692,-403.149976,9
52739,CC#CC(C=O)C1CC1,2.9033,86.28,-0.2393,-0.0233,0.216,0.156136,35.439,-385.860678,-385.850264,-385.84932,-385.89863,9
52740,CC#CC(C=O)C1CN1,3.4549,82.42,-0.2479,-0.0328,0.2151,0.144909,34.436,-401.900047,-401.889753,-401.888809,-401.93971,9
52741,CC#CC(C=O)C1CO1,4.2994,78.94,-0.2459,-0.0302,0.2157,0.132095,33.689,-421.780967,-421.770789,-421.769845,-421.819618,9
52742,CC#CC(C=O)N1CC1,3.9044,82.27,-0.2398,-0.0279,0.2119,0.144318,34.459,-401.891891,-401.88167,-401.880726,-401.929727,9
52743,CC#CC(CC#C)C#C,1.1501,89.31,-0.2496,0.0302,0.2799,0.131181,37.131,-347.458075,-347.447344,-347.4464,-347.495826,9
52744,CC#CC(CC#C)C#N,4.2139,84.42,-0.2683,0.0114,0.2798,0.120921,35.01,-363.565058,-363.554696,-363.553752,-363.602647,9
52745,CC#CC(CC#N)C#C,4.5599,84.1,-0.2664,0.0141,0.2805,0.120938,34.995,-363.56544,-363.555078,-363.554134,-363.603365,9
52746,CC#CC(CC#N)C#N,6.5554,79.19,-0.2861,-0.0056,0.2805,0.110568,32.992,-379.669738,-379.659732,-379.658788,-379.707158,9
52747,CC#CC(CC#C)C=O,3.0574,85.48,-0.2444,-0.0293,0.2151,0.131073,36.007,-384.63988,-384.629106,-384.628161,-384.678547,9
52748,CC#CC(CC#N)C=O,5.9992,80.29,-0.2594,-0.0446,0.2148,0.120743,33.963,-400.745752,-400.735336,-400.734391,-400.784381,9
52749,CC#CC(CC=O)C#C,2.9212,84.31,-0.2467,-0.0277,0.219,0.131028,35.998,-384.635375,-384.624593,-384.623649,-384.674061,9
52750,CC#CC(CC=O)C#N,4.098,79.36,-0.2625,-0.042,0.2205,0.120695,33.964,-400.741315,-400.730883,-400.729939,-400.779903,9
52751,CC#CC(NC=O)C#C,3.7759,81.84,-0.252,0.0185,0.2705,0.120782,35.095,-400.705533,-400.695067,-400.694123,-400.743669,9
52752,CC#CC(OC=N)C#C,3.3624,83.45,-0.2629,0.0007,0.2637,0.119941,35.027,-400.670674,-400.660148,-400.659204,-400.708866,9
52753,CC#CC(OC=N)C#N,4.0725,78.61,-0.2799,-0.0193,0.2606,0.109402,33.104,-416.774334,-416.764126,-416.763182,-416.812449,9
52754,CC#CC(OC=O)C#C,4.2817,79.06,-0.271,-0.0054,0.2655,0.107765,33.958,-420.574008,-420.563734,-420.562789,-420.6122,9
52755,CC#CC(OC=O)C#N,5.1156,74.08,-0.2898,-0.0265,0.2633,0.097237,32.032,-436.676651,-436.666704,-436.66576,-436.71466,9
52756,CC#CC(CC=O)C=O,3.9274,80.24,-0.2533,-0.0458,0.2075,0.130795,34.963,-421.816151,-421.805279,-421.804335,-421.856009,9
52757,CC#CC(NC=O)C=O,2.8086,76.55,-0.2559,-0.0437,0.2122,0.121,33.685,-437.890433,-437.880156,-437.879212,-437.92865,9
52758,CC#CC(OC=N)C=O,2.6414,79.6,-0.2529,-0.0475,0.2054,0.119756,34.057,-437.853182,-437.842568,-437.841624,-437.892609,9
52759,CC#CC(OC=O)C=O,5.8715,73.83,-0.2649,-0.051,0.2139,0.107709,32.856,-457.756474,-457.746314,-457.74537,-457.794665,9
52760,CC#CC1(C)C(C)C1C,0.176,96.21,-0.2215,0.0618,0.2833,0.202422,40.879,-351.136398,-351.124842,-351.123898,-351.174026,9
52761,CC#CC1(C)C(C)C1O,1.7322,88.97,-0.2322,0.0466,0.2788,0.178716,39.613,-387.061082,-387.049834,-387.04889,-387.097926,9
52762,CC#CC1(C)C(C)N1C,1.5557,93.12,-0.2108,0.0473,0.2581,0.190258,40.149,-367.170682,-367.159231,-367.158287,-367.208386,9
52763,CC#CC1(C)C(O)C1O,2.1419,81.78,-0.2231,0.0427,0.2658,0.155764,37.621,-422.984051,-422.973505,-422.972561,-423.020326,9
52764,CC#CC1(O)C(C)C1C,1.6522,88.92,-0.2228,0.0425,0.2652,0.178585,39.715,-387.059127,-387.047846,-387.046902,-387.096817,9
52765,CC#CC1(O)C(C)C1O,2.377,81.67,-0.2316,0.0302,0.2618,0.154956,38.447,-422.982556,-422.971575,-422.970631,-423.019245,9
52766,CC#CC1(O)C(O)C1O,2.1421,74.5,-0.2223,0.0254,0.2477,0.131942,36.521,-458.904892,-458.8946,-458.893656,-458.941059,9
52767,CC#CC1(C)C2CC1C2,0.2774,93.04,-0.2353,0.0552,0.2905,0.181832,34.87,-349.882003,-349.872673,-349.871728,-349.917249,9
52768,CC#CC1(C)C2CC1O2,2.2048,85.3,-0.2321,0.0439,0.276,0.157017,33.892,-385.798139,-385.78894,-385.787996,-385.833206,9
52769,CC#CC1(C)C2CN1C2,1.7128,89.79,-0.2218,0.0377,0.2595,0.17006,34.144,-365.905902,-365.896674,-365.895729,-365.940791,9
52770,CC#CC1(O)C2CC1C2,1.8517,85.76,-0.2396,0.0434,0.283,0.158157,33.698,-385.812365,-385.803304,-385.80236,-385.847419,9
52771,CC#CC1(O)C2CC1N2,3.1659,82.24,-0.2324,0.0347,0.2671,0.14672,33.036,-401.84731,-401.838338,-401.837393,-401.882346,9
52772,CC#CC1(O)C2CC1O2,3.9428,78.16,-0.235,0.0319,0.2669,0.133029,32.868,-421.720002,-421.710886,-421.709942,-421.755437,9
52773,CC#CC1(C)C2CCC12,0.0801,92.24,-0.225,0.0614,0.2864,0.181316,35.712,-349.909599,-349.899887,-349.898943,-349.945355,9
52774,CC#CC1(C)C2CCN12,1.8609,88.79,-0.219,0.0436,0.2626,0.169513,34.943,-365.949046,-365.939449,-365.938505,-365.984613,9
52775,CC#CC1(C)C2COC12,1.5116,85.23,-0.2195,0.057,0.2765,0.157117,34.178,-385.822512,-385.813031,-385.812087,-385.857962,9
52776,CC#CC1(O)C2CCC12,1.5997,84.91,-0.2266,0.0407,0.2673,0.157503,34.562,-385.830973,-385.821545,-385.820601,-385.866593,9
52777,CC#CC1(O)C2COC12,0.9407,78.01,-0.2182,0.0344,0.2527,0.133419,32.949,-421.743304,-421.734141,-421.733196,-421.778711,9
52778,CC#CC1(C)CC(=N)O1,3.3754,83.95,-0.2564,0.0225,0.2789,0.145067,34.675,-401.933751,-401.923969,-401.923024,-401.971162,9
52779,CC#CC1(CC(=O)C1)C,3.0522,85.82,-0.2369,-0.0205,0.2164,0.155727,35.916,-385.882389,-385.872318,-385.871374,-385.919144,9
52780,CC#CC1(C)CC(=O)N1,4.1485,82.51,-0.2439,0.029,0.2729,0.145115,35.201,-401.954492,-401.944557,-401.943613,-401.991155,9
52781,CC#CC1(C)CC(=O)O1,4.6439,78.5,-0.2616,0.0126,0.2742,0.133069,33.661,-421.838396,-421.828814,-421.82787,-421.874647,9
52782,CC#CC1(CC(=O)C1)O,3.6932,78.26,-0.239,-0.0218,0.2172,0.131822,34.822,-421.806855,-421.797006,-421.796062,-421.843693,9
52783,CC#CC1(C)CC(C)C1,0.098,96.11,-0.2354,0.0612,0.2967,0.203444,39.225,-351.136036,-351.125231,-351.124287,-351.173397,9
52784,CC#CC1(C)CC(C)O1,1.6337,88.46,-0.2404,0.039,0.2794,0.179255,37.704,-387.063991,-387.053352,-387.052408,-387.102576,9
52785,CC#CC1(C)CC(O)C1,1.6214,88.32,-0.2386,0.0579,0.2965,0.180001,38.031,-387.060496,-387.050007,-387.049063,-387.097133,9
52786,CC#CC1(O)CC(C)C1,1.7374,87.73,-0.2415,0.039,0.2805,0.179756,38.033,-387.060808,-387.050265,-387.049321,-387.097642,9
52787,CC#CC1(O)CC(O)C1,2.5498,80.63,-0.2484,0.0272,0.2756,0.156354,36.694,-422.985421,-422.975308,-422.974364,-423.021299,9
52788,CC#CC1(CN(C1)C)O,1.4768,86.24,-0.2119,0.0373,0.2492,0.167966,37.008,-403.094238,-403.083762,-403.082817,-403.131039,9
52789,CC#CC1(C)CC1(C)C,0.1032,96.9,-0.2217,0.0618,0.2835,0.20211,41.129,-351.135743,-351.124316,-351.123371,-351.173563,9
52790,CC#CC1(C)CC1(C)O,1.3705,89.56,-0.2252,0.0557,0.2809,0.178239,40.102,-387.062476,-387.051294,-387.05035,-387.099629,9
52791,CC#CC1(C)NC1(C)C,1.4805,93.31,-0.2248,0.0516,0.2764,0.190513,40.389,-367.178802,-367.167488,-367.166544,-367.21608,9
52792,CC#CC1(C)OC1(C)C,1.9202,89.44,-0.2404,0.0373,0.2778,0.177479,39.894,-387.066782,-387.055434,-387.05449,-387.103962,9
52793,CC#CC1(O)CC1(C)C,1.5017,89.95,-0.2246,0.0437,0.2684,0.178343,39.964,-387.060487,-387.049394,-387.04845,-387.097269,9
52794,CC#CC1(O)CC1(C)O,2.7118,82.36,-0.2272,0.0335,0.2606,0.154748,38.554,-422.987058,-422.97637,-422.975426,-423.023796,9
52795,CC#CC1(C)CC1C#C,0.7701,92.0,-0.2273,0.039,0.2663,0.155504,37.55,-348.691798,-348.681291,-348.680347,-348.728834,9
52796,CC#CC1(C)CC1C#N,4.0112,86.6,-0.2457,0.0209,0.2665,0.145342,35.369,-364.79993,-364.789833,-364.788888,-364.836372,9
52797,CC#CC1(C)NC1C#C,1.6842,88.5,-0.2334,0.0287,0.2621,0.144044,36.608,-364.729139,-364.718801,-364.717857,-364.766543,9
52798,CC#CC1(C)NC1C#N,4.6278,83.14,-0.253,0.0089,0.262,0.133727,34.543,-380.835698,-380.825731,-380.824787,-380.872469,9
52799,CC#CC1(C)OC1C#C,2.1236,84.53,-0.2433,0.0141,0.2575,0.131121,35.957,-384.613343,-384.603047,-384.602103,-384.65068,9
52800,CC#CC1(C)OC1C#N,3.9241,79.34,-0.2636,-0.0071,0.2565,0.120761,33.925,-400.718029,-400.708101,-400.707157,-400.754756,9
52801,CC#CC1(N)CC1C#N,4.2414,83.12,-0.2483,0.0197,0.268,0.134616,34.803,-380.845103,-380.835198,-380.834253,-380.881378,9
52802,CC#CC1(O)CC1C#C,1.5095,84.86,-0.2263,0.0305,0.2568,0.131823,36.296,-384.614663,-384.604485,-384.60354,-384.652144,9
52803,CC#CC1(O)CC1C#N,3.1785,79.63,-0.2487,0.0135,0.2622,0.121621,34.113,-400.722608,-400.712846,-400.711902,-400.758999,9
52804,CC#CC1(C)CC1C=O,3.3063,87.38,-0.2356,-0.0169,0.2187,0.155846,36.249,-385.873061,-385.862686,-385.861742,-385.909838,9
52805,CC#CC1(C)CN1C=O,3.6899,83.62,-0.2449,0.0009,0.2458,0.144383,35.175,-401.924697,-401.914467,-401.913523,-401.961583,9
52806,CC#CC1(C)NC1C=O,3.2928,83.42,-0.2393,-0.0258,0.2135,0.144221,35.463,-401.91136,-401.9011,-401.900156,-401.948466,9
52807,CC#CC1(C)OC1C=O,3.1877,79.74,-0.2527,-0.0386,0.2141,0.131266,34.825,-421.794126,-421.783928,-421.782984,-421.83103,9
52808,CC#CC1(O)CC1C=O,2.9954,80.57,-0.2371,-0.0201,0.217,0.132038,35.041,-421.795225,-421.785176,-421.784232,-421.831703,9
52809,CC#CC1(C)CC2CC12,0.0829,91.7,-0.2373,0.0586,0.2959,0.181105,35.846,-349.908246,-349.89858,-349.897636,-349.943612,9
52810,CC#CC1(C)CC2CN12,1.6895,88.4,-0.2269,0.0415,0.2684,0.169382,35.027,-365.947985,-365.93847,-365.937526,-365.983101,9
52811,CC#CC1(C)CC2NC12,1.4026,88.72,-0.2239,0.0593,0.2832,0.169545,35.144,-365.944793,-365.935207,-365.934263,-365.980667,9
52812,CC#CC1(C)CC2OC12,1.6248,84.63,-0.2351,0.0523,0.2874,0.156723,34.415,-385.829106,-385.819591,-385.818647,-385.865353,9
52813,CC#CC1(C)OC2CC12,1.6582,84.62,-0.2297,0.0339,0.2636,0.156584,34.559,-385.826534,-385.817092,-385.816148,-385.861697,9
52814,CC#CC1(O)CC2CC12,1.576,84.51,-0.2426,0.0398,0.2823,0.157275,34.727,-385.832888,-385.823423,-385.822479,-385.868605,9
52815,CC#CC1(O)CC2NC12,1.4437,81.47,-0.2271,0.0437,0.2709,0.145834,33.987,-401.86956,-401.86021,-401.859266,-401.905356,9
52816,CC#CC1(O)CC2OC12,1.3762,77.52,-0.2385,0.0368,0.2753,0.133031,33.252,-421.753429,-421.744165,-421.743221,-421.789073,9
52817,CC#CC1(O)CN2CC12,3.3313,80.68,-0.2326,0.0339,0.2666,0.145795,33.723,-401.86865,-401.859375,-401.85843,-401.903862,9
52818,CC#CC1(C)CC=CC1,0.2093,92.69,-0.2382,0.0277,0.2658,0.181486,35.979,-349.950721,-349.940918,-349.939974,-349.986528,9
52819,CC#CC1(C)CN=CO1,2.2695,81.25,-0.2472,0.0227,0.2698,0.146276,33.331,-401.944464,-401.93497,-401.934025,-401.980641,9
52820,CC#CC1(O)CC=CC1,1.7407,85.67,-0.2387,0.0291,0.2678,0.157541,34.915,-385.876333,-385.8667,-385.865756,-385.912385,9
52821,CC#CC1(C)CCC1=O,2.6096,85.92,-0.2273,-0.0216,0.2057,0.156005,35.86,-385.881841,-385.871525,-385.870581,-385.919331,9
52822,CC#CC1(C)CNC1=O,3.4224,82.61,-0.2324,0.0286,0.2611,0.145601,34.978,-401.951833,-401.941722,-401.940778,-401.9888,9
52823,CC#CC1(C)COC1=N,2.4827,82.43,-0.2508,0.0218,0.2726,0.145669,34.422,-401.926385,-401.916544,-401.915599,-401.9625,9
52824,CC#CC1(C)COC1=O,4.0686,77.65,-0.2514,0.0048,0.2563,0.133696,33.383,-421.831457,-421.821736,-421.820792,-421.867952,9
52825,CC#CC1(C)NCC1=O,2.2091,82.77,-0.2333,-0.026,0.2073,0.144673,35.103,-401.918223,-401.908187,-401.907242,-401.954397,9
52826,CC#CC1(C)OCC1=O,1.3243,79.31,-0.2419,-0.0333,0.2086,0.131875,34.234,-421.800803,-421.790819,-421.789875,-421.837357,9
52827,CC#CC1(N)CNC1=O,3.2896,79.19,-0.2363,0.0197,0.2559,0.134882,34.423,-417.994767,-417.984821,-417.983877,-418.0315,9
52828,CC#CC1(N)COC1=N,2.8098,79.07,-0.2472,0.0124,0.2596,0.13476,33.964,-417.969319,-417.959542,-417.958598,-418.005915,9
52829,CC#CC1(N)COC1=O,4.6145,74.3,-0.255,-0.0033,0.2518,0.122776,32.928,-437.873521,-437.863878,-437.862934,-437.910316,9
52830,CC#CC1(O)CCC1=O,2.6713,78.91,-0.2282,-0.0303,0.1979,0.132345,34.659,-421.804632,-421.794594,-421.79365,-421.841352,9
52831,CC#CC1(O)CNC1=N,2.0806,80.0,-0.2361,0.0187,0.2548,0.133975,34.714,-417.967215,-417.957283,-417.956339,-418.003647,9
52832,CC#CC1(O)CNC1=O,2.7688,75.54,-0.2345,0.0107,0.2452,0.121971,33.735,-437.873517,-437.863703,-437.862759,-437.909555,9
52833,CC#CC1(O)COC1=N,2.2458,75.46,-0.2581,0.0028,0.2609,0.121853,33.243,-437.848554,-437.83892,-437.837976,-437.884842,9
52834,CC#CC1(O)COC1=O,4.1197,70.8,-0.2549,-0.0126,0.2423,0.109897,32.209,-457.752269,-457.742784,-457.74184,-457.78864,9
52835,CC#CC1(C)CCC1C,0.2071,95.0,-0.2362,0.062,0.2982,0.2034,39.286,-351.135831,-351.124956,-351.124012,-351.173004,9
52836,CC#CC1(C)CCC1O,1.7909,87.71,-0.242,0.0492,0.2912,0.180266,37.797,-387.064573,-387.054161,-387.053217,-387.100637,9
52837,CC#CC1(C)COC1C,1.9883,87.58,-0.2442,0.0494,0.2936,0.179537,37.517,-387.058677,-387.04797,-387.047026,-387.096671,9
52838,CC#CC1(C)OCC1C,1.8405,87.71,-0.2414,0.0372,0.2786,0.179347,37.673,-387.058923,-387.048221,-387.047277,-387.096192,9
52839,CC#CC1(C)OCC1O,2.0541,81.11,-0.2405,0.0369,0.2774,0.15546,36.668,-422.979878,-422.969274,-422.96833,-423.017054,9
52840,CC#CC1(O)CCC1C,1.7926,87.78,-0.2403,0.0389,0.2793,0.179765,38.134,-387.062848,-387.052211,-387.051267,-387.10014,9
52841,CC#CC1(O)CCC1O,2.4766,80.31,-0.2396,0.0301,0.2697,0.156621,36.64,-422.990152,-422.979974,-422.97903,-423.026464,9
52842,CC#CC1(O)COC1C,3.0715,80.71,-0.2443,0.0287,0.2731,0.155668,36.493,-422.983794,-422.97329,-422.972346,-423.021507,9
52843,CC#CC1(C)CCC=C1,0.1318,93.73,-0.2341,0.0227,0.2569,0.181528,36.113,-349.950103,-349.940182,-349.939238,-349.98607,9
52844,CC#CC1(C)COC=N1,1.611,81.32,-0.2485,0.0181,0.2665,0.146414,33.314,-401.940738,-401.931166,-401.930222,-401.977547,9
52845,CC#CC1(C)OCC=C1,1.4594,86.74,-0.2379,0.0124,0.2503,0.156962,34.743,-385.870979,-385.861229,-385.860285,-385.906961,9
52846,CC#CC1(O)CCC=C1,1.791,86.49,-0.2391,0.0139,0.253,0.1577,35.0,-385.875925,-385.866132,-385.865188,-385.912945,9
52847,CC#CC1(CCCC1)C,0.2335,93.64,-0.2384,0.0636,0.302,0.205337,37.63,-351.158076,-351.147645,-351.146701,-351.19545,9
52848,CC#CC1(C)CCCO1,1.5751,86.75,-0.2414,0.0527,0.2942,0.181288,36.066,-387.081523,-387.071335,-387.070391,-387.118487,9
52849,CC#CC1(C)CCOC1,1.5756,87.46,-0.239,0.0589,0.2979,0.181712,35.824,-387.077,-387.066904,-387.06596,-387.114119,9
52850,CC#CC1(C)COCO1,1.7589,80.31,-0.2471,0.0397,0.2868,0.157447,34.297,-423.003537,-422.993727,-422.992783,-423.040456,9
52851,CC#CC1(OCCO1)C,1.63,79.62,-0.2449,0.0477,0.2926,0.157082,34.498,-423.007122,-422.997148,-422.996204,-423.044388,9
52852,CC#CC1(CCCC1)O,1.7931,86.4,-0.2434,0.0404,0.2838,0.181639,36.5,-387.083674,-387.073444,-387.0725,-387.120868,9
52853,CC#CC1(O)CCOC1,2.9942,80.72,-0.2412,0.0393,0.2805,0.157746,34.745,-423.00249,-422.992636,-422.991691,-423.039312,9
52854,CC#CC1(CC1)CC#C,0.6757,90.38,-0.2296,0.0481,0.2777,0.155918,36.86,-348.686313,-348.67594,-348.674996,-348.723604,9
52855,CC#CC1(CC#C)CN1,2.1511,86.83,-0.2315,0.039,0.2705,0.144705,35.919,-364.727364,-364.717147,-364.716203,-364.764569,9
52856,CC#CC1(CC#C)CO1,2.1895,82.91,-0.2483,0.0283,0.2766,0.131748,35.179,-384.606916,-384.596801,-384.595857,-384.644113,9
52857,CC#CC1(CC1)CC#N,3.9176,85.56,-0.2421,0.0299,0.272,0.145764,34.721,-364.79503,-364.785065,-364.784121,-364.831831,9
52858,CC#CC1(CC#N)CN1,4.7326,82.09,-0.2448,0.0242,0.269,0.134511,33.792,-380.836063,-380.826243,-380.825299,-380.872886,9
52859,CC#CC1(CC#N)CO1,4.7615,78.23,-0.2616,0.013,0.2746,0.121497,33.089,-400.714543,-400.704824,-400.703879,-400.751201,9
52860,CC#CC1(CC1)C#CC,0.0696,96.02,-0.2178,0.0415,0.2593,0.155866,37.112,-348.697198,-348.686251,-348.685306,-348.736839,9
52861,CC#CC1(CN1)C#CC,1.7042,92.75,-0.2247,0.0252,0.2499,0.144593,36.144,-364.735425,-364.724649,-364.723704,-364.775082,9
52862,CC#CC1(CO1)C#CC,2.1366,88.82,-0.2417,0.0099,0.2516,0.131584,35.435,-384.615697,-384.604974,-384.60403,-384.658601,9
52863,CC#CC1(CC1)C(=O)C,2.8857,86.55,-0.2359,-0.0114,0.2246,0.15594,36.274,-385.884238,-385.873873,-385.872929,-385.921696,9
52864,CC#CC1(CC1)C(=O)N,3.6864,83.09,-0.2379,0.0305,0.2685,0.145846,35.821,-401.957396,-401.947237,-401.946293,-401.994223,9
52865,CC#CC1(CN1)C(C)=O,4.3435,82.97,-0.2346,-0.0201,0.2145,0.144502,35.439,-401.91801,-401.907751,-401.906807,-401.955226,9
52866,CC#CC1(CN1)C(N)=O,3.023,78.96,-0.2325,0.0201,0.2526,0.134817,34.63,-417.992458,-417.982665,-417.981721,-418.028376,9
52867,CC#CC1(CO1)C(C)=O,1.5933,79.0,-0.2443,-0.0254,0.2189,0.131479,34.807,-421.796838,-421.786608,-421.785664,-421.833926,9
52868,CC#CC1(CO1)C(N)=O,1.8026,75.1,-0.2437,0.0064,0.2501,0.12177,34.014,-437.870938,-437.86121,-437.860266,-437.90688,9
52869,CC#CC1(CC1)C(C)C,0.1375,95.59,-0.2249,0.0621,0.287,0.203176,39.968,-351.129421,-351.118393,-351.117449,-351.166931,9
52870,CC#CC1(CC1)C(C)O,1.4639,88.65,-0.2278,0.0536,0.2814,0.179567,38.794,-387.058675,-387.047856,-387.046911,-387.097494,9
52871,CC#CC1(CN1)C(C)C,1.8207,91.9,-0.2266,0.0442,0.2707,0.191736,39.139,-367.175251,-367.164249,-367.163305,-367.21331,9
52872,CC#CC1(CN1)C(C)O,2.931,84.94,-0.2331,0.0334,0.2665,0.168315,37.854,-403.100972,-403.090274,-403.08933,-403.138145,9
52873,CC#CC1(CO1)C(C)C,1.9462,87.87,-0.2444,0.0338,0.2782,0.17878,38.444,-387.055594,-387.044677,-387.043732,-387.093305,9
52874,CC#CC1(CO1)C(C)O,2.1796,80.96,-0.2501,0.0241,0.2742,0.155375,37.141,-422.980878,-422.970283,-422.969339,-423.01786,9
52875,CC#CC1(CC1)C2CC2,0.2801,92.36,-0.2225,0.0578,0.2803,0.18097,36.263,-349.90757,-349.897593,-349.896649,-349.944627,9
52876,CC#CC1(CC1)C1CO1,1.8119,85.46,-0.2314,0.0504,0.2817,0.15717,34.44,-385.831536,-385.821832,-385.820888,-385.868365,9
52877,CC#CC1(CC1)N2CC2,1.4333,89.67,-0.2289,0.0482,0.2771,0.169094,35.29,-365.942753,-365.932975,-365.932031,-365.980024,9
52878,CC#CC1(CN1)C1CC1,1.7788,89.26,-0.2264,0.0446,0.271,0.169985,35.205,-365.950188,-365.940412,-365.939468,-365.986766,9
52879,CC#CC1(CN1)C1CN1,3.1918,85.43,-0.2329,0.0314,0.2644,0.158738,34.27,-381.98983,-381.980178,-381.979234,-382.026273,9
52880,CC#CC1(CN1)C1CO1,3.5035,82.02,-0.2322,0.0361,0.2683,0.14592,33.497,-401.870223,-401.860666,-401.859722,-401.906696,9
52881,CC#CC1(CO1)C1CC1,1.8903,85.27,-0.2441,0.0341,0.2782,0.157046,34.483,-385.83064,-385.82098,-385.820035,-385.866841,9
52882,CC#CC1(CO1)C1CN1,2.2612,81.67,-0.2421,0.025,0.2671,0.146017,33.422,-401.86991,-401.860424,-401.85948,-401.905946,9
52883,CC#CC1(CO1)C1CO1,3.4534,77.98,-0.2508,0.0255,0.2763,0.13298,32.775,-421.750113,-421.740651,-421.739706,-421.7867,9
52884,CC#CC1(CC1C)C#C,1.0437,93.01,-0.2241,0.0367,0.2608,0.155469,37.697,-348.689884,-348.679332,-348.678388,-348.726343,9
52885,CC#CC1(CC1C)C#N,4.5922,87.41,-0.2474,0.0173,0.2647,0.145287,35.485,-364.797937,-364.787751,-364.786807,-364.834516,9
52886,CC#CC1(CC1N)C#N,5.1501,83.87,-0.2448,0.0134,0.2582,0.134176,35.176,-380.838686,-380.82851900000003,-380.827575,-380.875514,9
52887,CC#CC1(CC1O)C#C,1.5934,85.79,-0.2318,0.0264,0.2581,0.131609,36.524,-384.612318,-384.602049,-384.601104,-384.648225,9
52888,CC#CC1(CC1O)C#N,4.3336,80.37,-0.2569,0.0067,0.2636,0.121436,34.315,-400.719074,-400.709184,-400.70824,-400.755031,9
52889,CC#CC1(CN1C)C#C,1.9546,89.98,-0.2251,0.0204,0.2456,0.14348,36.712,-364.718695,-364.708298,-364.707354,-364.755492,9
52890,CC#CC1(CN1C)C#N,5.3252,84.36,-0.2463,0.0006,0.2469,0.133335,34.553,-380.825228,-380.815237,-380.814293,-380.861304,9
52891,CC#CC1(NC1C)C#C,0.9611,89.82,-0.2312,0.0198,0.251,0.144053,36.797,-364.730603,-364.720217,-364.719273,-364.766839,9
52892,CC#CC1(NC1C)C#N,3.4472,84.4,-0.2549,-0.0009,0.254,0.133784,34.642,-380.836652,-380.826624,-380.825679,-380.872959,9
52893,CC#CC1(OC1C)C#C,2.156,85.86,-0.2472,0.0043,0.2516,0.131083,36.099,-384.612167,-384.601866,-384.600922,-384.64838,9
52894,CC#CC1(OC1C)C#N,4.7701,80.47,-0.2687,-0.0168,0.2519,0.120794,33.987,-400.716869,-400.706923,-400.705978,-400.753127,9
52895,CC#CC1(CC1C)C=O,3.1427,87.51,-0.2372,-0.0147,0.2225,0.155891,36.167,-385.873586,-385.863186,-385.862242,-385.910698,9
52896,CC#CC1(CC1O)C=O,2.3153,80.44,-0.2461,-0.0221,0.224,0.132095,34.969,-421.795125,-421.785057,-421.784113,-421.831272,9
52897,CC#CC1(CN1C)C=O,3.276,83.96,-0.2332,-0.0233,0.2099,0.143808,35.37,-401.903131,-401.89283,-401.891886,-401.940017,9
52898,CC#CC1(NC1C)C=O,2.6455,84.14,-0.2429,-0.0368,0.206,0.144619,35.248,-401.917734,-401.907523,-401.906579,-401.954125,9
52899,CC#CC1(OC1C)C=O,2.7526,80.04,-0.2499,-0.0366,0.2133,0.131369,34.751,-421.794811,-421.784613,-421.783668,-421.831413,9
52900,CC#CC1(CC1)NC=O,3.4455,83.02,-0.2364,0.0233,0.2598,0.145556,34.786,-401.934688,-401.924665,-401.923721,-401.972153,9
52901,CC#CC1(CC1)OC=N,3.8012,84.54,-0.2413,0.0221,0.2635,0.14476,34.84,-401.904949,-401.894855,-401.893911,-401.942188,9
52902,CC#CC1(CC1)OC=O,4.3311,79.64,-0.2478,0.0043,0.2521,0.132499,33.868,-421.807841,-421.797944,-421.797,-421.844688,9
52903,CC#CC1(CC1)CC=O,2.9559,86.06,-0.2313,-0.0183,0.213,0.155907,35.688,-385.865347,-385.854993,-385.854049,-385.902709,9
52904,CC#CC1(CC=O)CN1,3.4642,82.37,-0.2338,-0.0193,0.2145,0.144642,34.764,-401.907084,-401.896869,-401.895925,-401.944619,9
52905,CC#CC1(CC=O)CO1,2.8604,78.44,-0.2472,-0.0258,0.2215,0.131619,34.074,-421.786483,-421.776348,-421.775404,-421.8241,9
52906,CC#CC1(CCC1)C#C,0.8059,91.37,-0.2408,0.0384,0.2792,0.156654,36.035,-348.685422,-348.675365,-348.674421,-348.722561,9
52907,CC#CC1(CCC1)C#N,4.2891,86.06,-0.2601,0.0197,0.2799,0.146473,33.889,-364.793707,-364.78403,-364.783086,-364.830209,9
52908,CC#CC1(CCN1)C#N,5.2531,82.34,-0.2482,0.0008,0.249,0.135156,33.141,-380.831063,-380.821517,-380.820573,-380.867432,9
52909,CC#CC1(CCO1)C#C,1.9416,84.56,-0.2487,0.0036,0.2522,0.132535,34.327,-384.603657,-384.593755,-384.592811,-384.640651,9
52910,CC#CC1(CCO1)C#N,4.6195,79.28,-0.2711,-0.0165,0.2546,0.122244,32.306,-400.709355,-400.699841,-400.698897,-400.745712,9
52911,CC#CC1(CNC1)C#N,3.2941,82.32,-0.2446,0.0131,0.2577,0.135244,33.011,-380.829242,-380.819661,-380.818716,-380.86643,9
52912,CC#CC1(COC1)C#C,1.8284,83.53,-0.2516,0.0252,0.2768,0.132724,34.205,-384.601781,-384.591814,-384.590869,-384.639508,9
52913,CC#CC1(COC1)C#N,3.9694,78.39,-0.271,0.0046,0.2755,0.122426,32.127,-400.70801,-400.698393,-400.697448,-400.745973,9
52914,CC#CC1(CCC1)C=O,2.7496,86.37,-0.2399,-0.0239,0.216,0.156811,34.73,-385.868781,-385.858782,-385.857838,-385.906,9
52915,CC#CC1(CCO1)C=O,2.6239,79.63,-0.2407,-0.0357,0.2051,0.132689,33.161,-421.787204,-421.777354,-421.77641,-421.824737,9
52916,CC#CC1(COC1)C=O,3.6799,78.88,-0.25,-0.035,0.215,0.132936,32.913,-421.783926,-421.774088,-421.773143,-421.822114,9
52917,CC#CC12C3C4C(C13)N24,1.8806,84.57,-0.218,0.0199,0.2379,0.123119,29.028,-363.463358,-363.455506,-363.454562,-363.497139,9
52918,CC#CC12C3C4C1N4C23,2.0813,84.32,-0.2054,0.0285,0.2338,0.123233,28.943,-363.463513,-363.455644,-363.4547,-363.497806,9
52919,CC#CC12C3C4C3C1C24,0.0378,88.37,-0.2054,0.0393,0.2447,0.134791,29.996,-347.420867,-347.412884,-347.411939,-347.454768,9
52920,CC#CC12C3C4C3N1C24,1.8348,84.21,-0.2105,0.0228,0.2333,0.123114,29.042,-363.462568,-363.454699,-363.453755,-363.496709,9
52921,CC#CC12C3CC1CC23,0.1762,92.88,-0.2107,0.045,0.2557,0.159731,31.372,-348.68771,-348.67933,-348.678386,-348.722519,9
52922,CC#CC12C3CC1CN23,1.8071,88.8,-0.2225,0.0314,0.2539,0.147965,30.496,-364.724572,-364.716339,-364.715395,-364.759138,9
52923,CC#CC12C3CC1OC23,1.8852,84.73,-0.2187,0.0336,0.2522,0.135373,30.011,-384.599522,-384.591365,-384.59042,-384.634251,9
52924,CC#CC12C3CN1CC23,1.6753,89.14,-0.2207,0.0279,0.2486,0.147943,30.543,-364.714283,-364.706048,-364.705104,-364.748775,9
52925,CC#CC12CC(C)(C1)C2,0.0092,95.88,-0.2376,0.0556,0.2932,0.181526,35.293,-349.897382,-349.88788,-349.886936,-349.933111,9
52926,CC#CC12CC(C)(C1)O2,1.7222,88.49,-0.229,0.0281,0.2571,0.156592,34.481,-385.81156,-385.802116,-385.801172,-385.847332,9
52927,CC#CC12CC(O)(C1)C2,1.4143,87.91,-0.2362,0.0528,0.2889,0.158011,34.112,-385.823913,-385.814692,-385.813747,-385.861035,9
52928,CC#CC12CC(C1)C2=O,2.8871,85.2,-0.2293,0.0106,0.2399,0.135037,31.284,-384.63856,-384.629869,-384.628925,-384.674008,9
52929,CC#CC12CC(N1)C2=O,3.5538,82.02,-0.2379,-0.0034,0.2344,0.123009,30.793,-400.665167,-400.65653,-400.655586,-400.700469,9
52930,CC#CC12CC(O1)C2=O,2.9141,78.66,-0.2434,-0.0155,0.228,0.109902,30.451,-420.543734,-420.535067,-420.534123,-420.579655,9
52931,CC#CC12CC(C1)C2C,0.3428,94.68,-0.2377,0.0528,0.2905,0.182018,34.848,-349.890328,-349.880909,-349.879965,-349.926311,9
52932,CC#CC12CC(C1)C2O,1.4246,87.38,-0.2326,0.0476,0.2802,0.158391,33.696,-385.817414,-385.808271,-385.807326,-385.853027,9
52933,CC#CC12CC(C1)N2C,1.227,91.54,-0.2112,0.038,0.2492,0.169641,34.35,-365.913849,-365.904513,-365.903569,-365.949652,9
52934,CC#CC12CC(N1)C2O,2.3618,84.11,-0.2358,0.0325,0.2683,0.147384,32.363,-401.856521,-401.847784,-401.84684,-401.89165,9
52935,CC#CC12CC(O1)C2C,1.9515,87.23,-0.2326,0.0245,0.2571,0.157125,33.901,-385.804162,-385.794874,-385.79393,-385.839913,9
52936,CC#CC12CC(O1)C2O,1.8735,80.3,-0.2413,0.0164,0.2578,0.134131,32.08,-421.733503,-421.724756,-421.723812,-421.76866,9
52937,CC#CC12CN(C1)C2C,2.2257,90.36,-0.2333,0.0442,0.2775,0.170437,34.04,-365.915007,-365.905688,-365.904744,-365.951017,9
52938,CC#CC12CC(C1)C=C2,0.2754,90.73,-0.224,0.0138,0.2379,0.159473,31.987,-348.700479,-348.692055,-348.691111,-348.735711,9
52939,CC#CC12CC(O1)C=C2,1.7829,82.91,-0.2348,-0.001,0.2337,0.134945,30.778,-384.615198,-384.606949,-384.606004,-384.649995,9
52940,CC#CC12CC(C1)CC2,0.1246,93.13,-0.2354,0.0557,0.2912,0.184019,33.12,-349.931904,-349.923215,-349.922271,-349.96645,9
52941,CC#CC12CC(C1)CO2,1.5231,86.11,-0.2292,0.0427,0.2719,0.15941,31.801,-385.846111,-385.837628,-385.836684,-385.880967,9
52942,CC#CC12CC(C1)OC2,1.9127,85.62,-0.2377,0.0471,0.2848,0.159664,31.763,-385.847558,-385.839058,-385.838114,-385.8826,9
52943,CC#CC12CC(CC1)O2,1.6538,85.69,-0.2389,0.0305,0.2694,0.159434,31.963,-385.851283,-385.842716,-385.841772,-385.886227,9
52944,CC#CC12CC1(C)CC2,0.4115,95.54,-0.213,0.0472,0.2602,0.181007,36.154,-349.918456,-349.908518,-349.907573,-349.955979,9
52945,CC#CC12CC1(C)CO2,2.0194,88.27,-0.2152,0.0251,0.2403,0.15673,34.665,-385.831113,-385.821439,-385.820494,-385.867134,9
52946,CC#CC12CC1(C)OC2,1.7395,87.8,-0.2172,0.0399,0.2571,0.156827,34.712,-385.83543,-385.825742,-385.824797,-385.871885,9
52947,CC#CC12CC1(O)CC2,1.1325,88.8,-0.2046,0.0475,0.252,0.157092,35.178,-385.840366,-385.83058,-385.829636,-385.876471,9
52948,CC#CC12CC1(O)CN2,1.1065,85.42,-0.2013,0.0354,0.2367,0.145875,34.394,-401.872364,-401.862797,-401.861853,-401.90797,9
52949,CC#CC12CC1(O)CO2,2.1899,81.55,-0.2139,0.0244,0.2383,0.132979,33.571,-421.751419,-421.742,-421.741056,-421.787143,9
52950,CC#CC12CCC1(C)N2,1.9859,92.25,-0.2076,0.039,0.2466,0.169578,35.417,-365.959499,-365.949715,-365.948771,-365.99707,9
52951,CC#CC12CCC1(C)O2,2.0395,88.05,-0.2256,0.0305,0.2561,0.156563,34.86,-385.843938,-385.834267,-385.833323,-385.879481,9
52952,CC#CC12CC(=O)C1N2,2.9068,82.38,-0.2432,-0.0286,0.2145,0.122789,31.265,-400.699286,-400.690505,-400.689561,-400.734389,9
52953,CC#CC12CC(=O)C1O2,3.8299,78.5,-0.2411,-0.0346,0.2065,0.109576,30.821,-420.575657,-420.566885,-420.565941,-420.611209,9
52954,CC#CC12CC1C(=N)O2,3.4324,83.82,-0.2426,0.0029,0.2455,0.122766,31.283,-400.697218,-400.68853,-400.687586,-400.732051,9
52955,CC#CC12CC1C(=O)C2,3.5614,86.18,-0.2374,-0.0163,0.2211,0.134163,32.209,-384.662735,-384.653773,-384.652829,-384.698224,9
52956,CC#CC12CC1C(=O)N2,4.1924,81.79,-0.2349,-0.0015,0.2334,0.123103,31.396,-400.719463,-400.710712,-400.709767,-400.755161,9
52957,CC#CC12CC1C(=O)O2,4.8518,77.96,-0.2498,-0.0095,0.2403,0.110739,30.246,-420.6004,-420.591871,-420.590927,-420.635199,9
52958,CC#CC12CN1C(=O)C2,4.385,81.72,-0.246,-0.0173,0.2287,0.122435,31.38,-400.707778,-400.69894,-400.697996,-400.743115,9
52959,CC#CC12CC(C)C1N2,1.5564,91.75,-0.2276,0.0416,0.2692,0.16982,34.923,-365.954431,-365.944792,-365.943848,-365.990561,9
52960,CC#CC12CC(C)C1O2,1.982,88.26,-0.2301,0.0293,0.2594,0.156942,34.348,-385.836318,-385.826782,-385.825838,-385.871838,9
52961,CC#CC12CC(O)C1N2,2.725,84.06,-0.2319,0.0367,0.2686,0.146434,33.563,-401.879639,-401.870286,-401.869342,-401.915703,9
52962,CC#CC12CC(O)C1O2,2.6212,80.24,-0.2379,0.0211,0.259,0.133737,32.736,-421.762033,-421.752925,-421.75198,-421.797461,9
52963,CC#CC12CC1C(C)C2,0.2918,95.61,-0.2158,0.049,0.2647,0.181223,35.881,-349.913644,-349.90385,-349.902906,-349.949272,9
52964,CC#CC12CC1C(C)O2,1.662,88.62,-0.218,0.0288,0.2468,0.156906,34.424,-385.831733,-385.822216,-385.821271,-385.867316,9
52965,CC#CC12CC1C(O)C2,1.3884,87.98,-0.2199,0.0446,0.2646,0.157805,34.528,-385.838987,-385.829464,-385.82852,-385.875004,9
52966,CC#CC12CN1C(C)C2,1.4682,91.85,-0.2205,0.031,0.2514,0.169529,35.033,-365.950969,-365.941311,-365.940366,-365.98693,9
52967,CC#CC12CC1C1CC21,0.3455,91.2,-0.1971,0.0436,0.2407,0.158237,32.935,-348.662415,-348.653664,-348.65272,-348.697494,9
52968,CC#CC12CC1C1CN21,1.4164,88.14,-0.2102,0.0304,0.2406,0.14644,32.03,-364.699439,-364.690847,-364.689903,-364.734174,9
52969,CC#CC12CC1C1NC21,1.6642,87.74,-0.1996,0.0413,0.2409,0.14672,32.121,-364.702822,-364.694235,-364.693291,-364.73781,9
52970,CC#CC12CC1C1OC21,1.9229,83.6,-0.2134,0.0324,0.2457,0.134045,31.331,-384.587824,-384.579341,-384.578396,-384.622871,9
52971,CC#CC12CC1N1CC21,1.5338,87.53,-0.2085,0.0352,0.2437,0.146553,31.985,-364.700137,-364.691526,-364.690582,-364.735231,9
52972,CC#CC12CN1C1CC21,1.5028,87.48,-0.2115,0.0246,0.2361,0.146535,32.013,-364.699214,-364.69063,-364.689686,-364.733945,9
52973,CC#CC12NC1C1CC21,1.8475,88.07,-0.1987,0.0333,0.232,0.146793,32.051,-364.70371,-364.695146,-364.694201,-364.738667,9
52974,CC#CC12NC1C1NC21,3.0107,84.79,-0.1974,0.03,0.2275,0.134861,31.434,-380.733447,-380.724969,-380.724025,-380.768272,9
52975,CC#CC12NC1C1OC21,3.5912,80.65,-0.2121,0.0216,0.2337,0.122236,30.617,-400.618437,-400.61006,-400.609116,-400.653534,9
52976,CC#CC12OC1C1CC21,2.0916,83.81,-0.22,0.0197,0.2397,0.134004,31.316,-384.58722,-384.578783,-384.577839,-384.621696,9
52977,CC#CC12OC1C1NC21,3.4915,80.51,-0.2198,0.0168,0.2365,0.122149,30.646,-400.616753,-400.608416,-400.607472,-400.651151,9
52978,CC#CC12OC1C1OC21,3.6133,76.5,-0.2342,0.0078,0.242,0.109499,29.842,-420.500302,-420.492067,-420.491123,-420.534738,9
52979,CC#CC12CC1C=CC2,0.1199,91.42,-0.2191,0.0181,0.2373,0.159175,32.711,-348.733622,-348.724824,-348.723879,-348.768885,9
52980,CC#CC12CC1N=CN2,3.0221,84.43,-0.218,0.0184,0.2364,0.136122,31.53,-380.842723,-380.83409,-380.833146,-380.877622,9
52981,CC#CC12CC1N=CO2,2.0802,79.84,-0.2335,0.0095,0.243,0.123864,29.976,-400.719634,-400.711324,-400.71038,-400.754344,9
52982,CC#CC12CC=CC1N2,1.5726,87.5,-0.223,0.0032,0.2263,0.147875,31.809,-364.773503,-364.764899,-364.763955,-364.808015,9
52983,CC#CC12CC=CC1O2,1.9992,83.69,-0.2345,-0.0014,0.233,0.134848,31.24,-384.655321,-384.64678,-384.645836,-384.689841,9
52984,CC#CC12CN1C=NC2,2.172,83.3,-0.2386,-0.0022,0.2364,0.136073,30.698,-380.828464,-380.819942,-380.818997,-380.864092,9
52985,CC#CC12CC1CC2=O,3.1416,85.92,-0.2324,-0.0106,0.2218,0.134269,32.185,-384.662688,-384.653719,-384.652775,-384.697714,9
52986,CC#CC12CC1NC2=O,3.5777,81.63,-0.2352,0.0052,0.2404,0.123299,31.335,-400.719821,-400.711061,-400.710117,-400.75495,9
52987,CC#CC12CC1OC2=N,2.683,81.74,-0.2374,0.0132,0.2505,0.122798,31.317,-400.695343,-400.686626,-400.685681,-400.73007,9
52988,CC#CC12CC1OC2=O,4.346,76.69,-0.2462,-0.004,0.2422,0.110783,30.272,-420.599313,-420.590715,-420.589771,-420.634585,9
52989,CC#CC12CN1CC2=O,2.0579,82.51,-0.2368,-0.024,0.2128,0.12246,31.264,-400.696869,-400.688049,-400.687105,-400.732076,9
52990,CC#CC12NC1CC2=O,3.8244,82.59,-0.2303,-0.0198,0.2104,0.122531,31.548,-400.696846,-400.687945,-400.687001,-400.732184,9
52991,CC#CC12OC1CC2=O,2.9286,78.52,-0.241,-0.0318,0.2092,0.109621,30.822,-420.576559,-420.567742,-420.566798,-420.612157,9
52992,CC#CC12CC1CC2C,0.2626,94.78,-0.2162,0.0475,0.2638,0.18129,35.856,-349.914055,-349.904248,-349.903303,-349.95055,9
52993,CC#CC12CC1CC2O,1.3985,87.83,-0.2184,0.047,0.2654,0.15773,34.629,-385.839059,-385.829493,-385.828549,-385.874901,9
52994,CC#CC12CC1OC2C,1.7189,87.14,-0.2204,0.0401,0.2606,0.157003,34.425,-385.83222,-385.822666,-385.821722,-385.86852,9
52995,CC#CC12CN1CC2C,1.6856,91.0,-0.2214,0.0278,0.2492,0.169654,34.928,-365.950268,-365.940609,-365.939665,-365.986394,9
52996,CC#CC12CN1CC2O,2.3037,84.17,-0.2277,0.0214,0.249,0.146157,33.629,-401.875819,-401.866448,-401.865504,-401.911674,9
52997,CC#CC12NC1CC2C,1.822,91.66,-0.2117,0.0392,0.2508,0.169961,35.02,-365.954118,-365.944495,-365.943551,-365.990051,9
52998,CC#CC12NC1CC2O,2.8169,84.42,-0.2226,0.0333,0.2559,0.146862,33.306,-401.882171,-401.873015,-401.872071,-401.917822,9
52999,CC#CC12OC1CC2C,2.0159,87.38,-0.2303,0.0288,0.2591,0.156949,34.346,-385.836703,-385.827154,-385.82621,-385.87263,9
53000,CC#CC12OC1CC2O,2.1565,80.33,-0.2376,0.021,0.2586,0.133796,32.723,-421.762655,-421.753546,-421.752602,-421.798252,9
53001,CC#CC12CC1CC=C2,0.2945,91.97,-0.2149,0.0186,0.2335,0.159211,32.76,-348.733522,-348.724743,-348.723799,-348.76802,9
53002,CC#CC12CC1NC=N2,2.849,83.82,-0.2208,0.0218,0.2426,0.13601,31.588,-380.840144,-380.831506,-380.830562,-380.875294,9
53003,CC#CC12CC1OC=N2,1.6216,78.99,-0.2324,0.0109,0.2433,0.123856,30.013,-400.718053,-400.709747,-400.708802,-400.752708,9
53004,CC#CC12CN1CC=C2,1.2086,88.25,-0.2179,0.0088,0.2266,0.147266,31.871,-364.767425,-364.758798,-364.757853,-364.801885,9
53005,CC#CC12NC1CC=C2,1.7286,88.68,-0.2183,0.0092,0.2274,0.147707,31.953,-364.773319,-364.76463,-364.763686,-364.809111,9
53006,CC#CC12OC1CC=C2,1.9293,84.59,-0.2362,-0.0052,0.231,0.134754,31.284,-384.655603,-384.647006,-384.646062,-384.691224,9
53007,CC#CC12CC1CCC2,0.2166,93.37,-0.2199,0.0608,0.2807,0.183307,34.19,-349.943508,-349.934345,-349.933401,-349.978961,9
53008,CC#CC12CC1CCO2,1.3692,86.22,-0.2157,0.0463,0.2619,0.158864,32.779,-385.856695,-385.847741,-385.846797,-385.891974,9
53009,CC#CC12CC1COC2,1.6252,86.24,-0.2294,0.0515,0.2809,0.159417,32.466,-385.86251,-385.853611,-385.852667,-385.897968,9
53010,CC#CC12CC1OCC2,1.3056,85.85,-0.2169,0.0553,0.2722,0.159123,32.743,-385.857863,-385.848901,-385.847957,-385.893272,9
53011,CC#CC12CC1OCO2,1.3498,78.79,-0.2198,0.0353,0.2551,0.134634,31.327,-421.773718,-421.765005,-421.764061,-421.808307,9
53012,CC#CC12CCCC1N2,1.6972,89.57,-0.2275,0.0507,0.2782,0.171937,33.302,-365.984631,-365.975642,-365.974697,-366.019587,9
53013,CC#CC12CCCC1O2,1.9259,86.01,-0.2365,0.0359,0.2724,0.159054,32.679,-385.870478,-385.861574,-385.86063,-385.905153,9
53014,CC#CC12CN1CCC2,1.3798,89.67,-0.2234,0.0479,0.2713,0.171501,33.326,-365.978142,-365.969151,-365.968207,-366.013,9
53015,CC#CC12COCC1N2,1.501,82.46,-0.2376,0.0413,0.2789,0.148118,31.503,-401.90344,-401.894759,-401.893815,-401.938011,9
53016,CC#CC12COCC1O2,2.8289,79.07,-0.2456,0.0249,0.2704,0.134798,31.051,-421.783811,-421.775063,-421.774119,-421.81917,9
53017,CC#CC12CC3C(C1)C23,0.3692,90.24,-0.232,0.0459,0.2779,0.159436,31.595,-348.684232,-348.675899,-348.674955,-348.718386,9
53018,CC#CC12CC3C(C1)N23,1.6313,86.74,-0.2386,0.0251,0.2637,0.1478,30.711,-364.733726,-364.725452,-364.724508,-364.768305,9
53019,CC#CC12CC3C(O1)C23,1.8045,82.72,-0.2308,0.0241,0.2549,0.134835,30.3,-384.59611,-384.587982,-384.587038,-384.630248,9
53020,CC#CC12CC3C1N3C2,2.0586,86.33,-0.2271,0.036,0.2631,0.147676,30.689,-364.722478,-364.714227,-364.713283,-364.757184,9
53021,CC#CC12CC3C1CC23,0.3298,91.59,-0.2346,0.0488,0.2834,0.15909,31.306,-348.660519,-348.652183,-348.651239,-348.69505,9
53022,CC#CC12CC3C1CN23,1.7847,88.04,-0.2271,0.0295,0.2565,0.14722,30.638,-364.691238,-364.682994,-364.68205,-364.725669,9
53023,CC#CC12CC3C1OC23,1.8399,83.88,-0.2299,0.038,0.2679,0.134597,30.173,-384.571796,-384.563604,-384.56266,-384.606802,9
53024,CC#CC12CN3C1CC23,2.3039,87.24,-0.2379,0.0389,0.2768,0.147295,30.584,-364.691602,-364.683328,-364.682384,-364.727195,9
53025,CC#CC12NC3C1NC23,1.1388,84.21,-0.2251,0.0283,0.2534,0.136053,29.939,-380.725592,-380.71747,-380.716526,-380.76082,9
53026,CC#CC12NC3C1OC23,1.6944,80.25,-0.2353,0.0207,0.256,0.122943,29.507,-400.603057,-400.594984,-400.59404,-400.637921,9
53027,CC#CC12OC3C1CC23,2.011,83.73,-0.2288,0.0209,0.2496,0.134593,30.154,-384.572081,-384.56393,-384.562986,-384.606519,9
53028,CC#CC12OC3C1NC23,0.811,80.36,-0.2361,0.0153,0.2515,0.122898,29.523,-400.602677,-400.594615,-400.59367,-400.637421,9
53029,CC#CC12OC3C1OC23,1.2422,76.55,-0.243,0.0075,0.2504,0.109739,29.072,-420.479321,-420.471307,-420.470363,-420.513998,9
53030,CC#CC12CC3CC1C23,0.2978,91.64,-0.2174,0.0496,0.267,0.159479,31.531,-348.68536,-348.676993,-348.676049,-348.719672,9
53031,CC#CC12CC3CC1N23,1.6221,87.7,-0.2277,0.0316,0.2593,0.147925,30.622,-364.734051,-364.725779,-364.724835,-364.768463,9
53032,CC#CC12CC3CN1C23,1.5885,87.97,-0.2246,0.041,0.2656,0.147619,30.662,-364.721718,-364.713462,-364.712518,-364.756426,9
53033,CC#CC12CC3OC1C23,1.8109,83.95,-0.2174,0.0398,0.2572,0.13506,30.215,-384.598309,-384.590137,-384.589193,-384.632694,9
53034,CC#CC12CN3CC1C23,1.7983,87.82,-0.2172,0.041,0.2581,0.147815,30.641,-364.712203,-364.703965,-364.70302,-364.746623,9
53035,CC#CC12OC3CC1C23,1.7737,84.22,-0.2182,0.0256,0.2438,0.134984,30.177,-384.597599,-384.589452,-384.588508,-384.631989,9
53036,CC#CC12CCC1C2C,0.1612,95.48,-0.214,0.0475,0.2614,0.181448,35.811,-349.912627,-349.902797,-349.901853,-349.948917,9
53037,CC#CC12CCC1C2O,1.4266,87.96,-0.2188,0.0428,0.2616,0.157983,34.516,-385.837164,-385.82766,-385.826716,-385.872588,9
53038,CC#CC12CCC1N2C,0.9479,92.02,-0.2261,0.0397,0.2658,0.169393,34.941,-365.944485,-365.934826,-365.933882,-365.980678,9
53039,CC#CC12CCN1C2C,1.5974,91.73,-0.217,0.0286,0.2456,0.16967,35.005,-365.949478,-365.939794,-365.93885,-365.985587,9
53040,CC#CC12COC1C2C,1.7163,87.71,-0.2209,0.0391,0.26,0.157332,34.223,-385.827705,-385.818113,-385.817168,-385.8639,9
53041,CC#CC12COC1C2O,1.8043,80.05,-0.2256,0.0321,0.2577,0.134137,32.585,-421.751192,-421.742103,-421.741159,-421.786775,9
53042,CC#CC12OCC1C2C,1.7083,88.44,-0.218,0.0253,0.2433,0.157286,34.213,-385.827515,-385.81797,-385.817026,-385.863186,9
53043,CC#CC12OCC1C2O,2.0978,80.62,-0.2258,0.0145,0.2403,0.134051,32.584,-421.751371,-421.742306,-421.741362,-421.786789,9
53044,CC#CC12CCC1CC2,0.1901,93.08,-0.2282,0.0487,0.2769,0.182099,34.378,-349.912438,-349.902916,-349.901972,-349.950084,9
53045,CC#CC12CCC1CO2,1.8222,86.04,-0.235,0.028,0.263,0.158196,32.74,-385.834341,-385.825227,-385.824282,-385.870189,9
53046,CC#CC12CCC1OC2,1.9361,85.69,-0.2375,0.0375,0.275,0.158367,32.665,-385.834585,-385.825458,-385.824514,-385.870831,9
53047,CC#CC12CNC1CN2,1.5335,86.09,-0.2187,0.0354,0.2541,0.159422,33.078,-381.989332,-381.980147,-381.979202,-382.02575,9
53048,CC#CC12CNC1CO2,2.8064,82.56,-0.224,0.0236,0.2475,0.146912,32.075,-401.871354,-401.862408,-401.861464,-401.906969,9
53049,CC#CC12COC1CN2,1.2012,82.35,-0.2245,0.0272,0.2516,0.146974,31.977,-401.872148,-401.863221,-401.862276,-401.90744,9
53050,CC#CC12COC1CO2,2.1025,78.81,-0.2416,0.0153,0.2569,0.134351,31.028,-421.753503,-421.744724,-421.74378,-421.789101,9
53051,CC#CC1=C(CCC1)C,0.2505,100.81,-0.2038,-0.0005,0.2034,0.181733,35.953,-349.9696,-349.959474,-349.958529,-350.005934,9
53052,CC#CC1=C(COC1)C,2.1737,93.43,-0.2132,-0.0106,0.2026,0.157394,34.435,-385.886088,-385.876011,-385.875067,-385.922987,9
53053,CC#CC1=CC(=N)OC1,4.4448,92.3,-0.234,-0.0517,0.1824,0.12413,30.808,-400.758556,-400.749783,-400.748838,-400.793826,9
53054,CC#CC1=CC(=O)CC1,4.7972,94.25,-0.2332,-0.0604,0.1728,0.135156,31.84,-384.718637,-384.709527,-384.708583,-384.754373,9
53055,CC#CC1=CC(=O)NC1,5.1203,88.33,-0.2414,-0.0481,0.1933,0.123922,31.527,-400.783257,-400.774095,-400.773151,-400.819446,9
53056,CC#CC1=CC(C)CC1,0.2908,101.06,-0.2115,-0.0059,0.2056,0.181855,35.748,-349.962822,-349.95284,-349.951896,-349.999473,9
53057,CC#CC1=CC(C)OC1,1.9223,93.76,-0.22,-0.016,0.2041,0.157578,34.282,-385.883524,-385.873701,-385.872757,-385.92021,9
53058,CC#CC1=CC(O)CC1,2.3285,92.9,-0.2246,-0.0192,0.2054,0.158518,34.455,-385.887278,-385.877557,-385.876613,-385.92407,9
53059,CC#CC1=NC(C)CO1,0.9397,87.4,-0.2356,-0.0185,0.2171,0.146598,33.013,-401.949029,-401.939393,-401.938449,-401.986401,9
53060,CC#CC1=CC2CC1C2,0.2707,96.92,-0.2029,-0.0138,0.189,0.160016,31.448,-348.709016,-348.700627,-348.699682,-348.744051,9
53061,CC#CC1=CC2CC1O2,2.0232,88.91,-0.2152,-0.0271,0.1881,0.135645,30.208,-384.62454,-384.616306,-384.615362,-384.659673,9
53062,CC#CC1=CC2CC2C1,0.2439,96.95,-0.2053,-0.0081,0.1972,0.159533,32.436,-348.740325,-348.731546,-348.730602,-348.775464,9
53063,CC#CC1=CC2CN2C1,1.7591,93.42,-0.2087,-0.0181,0.1906,0.147866,31.447,-364.775777,-364.767184,-364.76624,-364.810367,9
53064,CC#CC1=CC2NC2C1,1.3048,93.19,-0.2114,-0.0143,0.1971,0.148082,31.632,-364.778515,-364.769874,-364.76893,-364.813657,9
53065,CC#CC1=CC2OC2C1,2.2279,88.72,-0.2207,-0.0262,0.1945,0.135252,30.909,-384.662188,-384.653639,-384.652695,-384.697321,9
53066,CC#CC1=NC2CC2O1,1.1833,83.45,-0.2337,-0.0238,0.2099,0.123914,29.778,-400.7216,-400.7133,-400.712356,-400.756776,9
53067,CC#CC1=CCC(=O)C1,3.1429,89.64,-0.2274,-0.0231,0.2043,0.134243,32.233,-384.709731,-384.70055,-384.699606,-384.745973,9
53068,CC#CC1=CCC(=O)N1,4.181,86.3,-0.2104,-0.0267,0.1837,0.123402,31.832,-400.781128,-400.772079,-400.771135,-400.817651,9
53069,CC#CC1=CNC(=O)C1,3.2793,88.53,-0.2008,-0.0215,0.1793,0.123715,31.731,-400.782782,-400.773773,-400.772829,-400.818524,9
53070,CC#CC1=NCC(=N)N1,4.6885,86.36,-0.2268,-0.0334,0.1934,0.124226,31.602,-396.934781,-396.925713,-396.924769,-396.970992,9
53071,CC#CC1=NCC(=O)N1,4.2001,80.84,-0.246,-0.0414,0.2046,0.112206,30.421,-416.838931,-416.830155,-416.829211,-416.875166,9
53072,CC#CC1=NCC(=O)O1,3.3384,76.98,-0.2665,-0.0502,0.2163,0.09976,29.036,-436.713825,-436.705332,-436.704388,-436.749755,9
53073,CC#CC1=CCC(C)C1,0.264,100.16,-0.211,-0.0052,0.2059,0.181771,35.739,-349.962787,-349.952817,-349.951873,-349.999885,9
53074,CC#CC1=CCC(O)C1,1.8433,92.44,-0.2196,-0.0135,0.2061,0.158423,34.339,-385.887617,-385.878109,-385.877165,-385.923293,9
53075,CC#CC1=NCC(C)O1,1.2824,86.61,-0.2345,-0.0171,0.2175,0.146528,33.005,-401.95128,-401.941694,-401.94075,-401.988929,9
53076,CC#CC1=CCC2CC12,0.2708,95.86,-0.2085,-0.0083,0.2001,0.159479,32.421,-348.739567,-348.730789,-348.729844,-348.774706,9
53077,CC#CC1=CCC2NC12,1.4533,92.59,-0.2125,-0.0123,0.2002,0.14807,31.599,-364.778107,-364.769466,-364.768522,-364.813282,9
53078,CC#CC1=CCC2OC12,1.873,88.46,-0.2201,-0.0228,0.1973,0.135213,30.891,-384.661629,-384.653066,-384.652122,-384.69701,9
53079,CC#CC1=CCN2CC12,1.8352,92.23,-0.2121,-0.0175,0.1946,0.147785,31.453,-364.774858,-364.766261,-364.765317,-364.809406,9
53080,CC#CC1=NCC2CN12,1.3909,86.86,-0.2361,-0.0282,0.2078,0.136284,30.415,-380.832179,-380.823677,-380.822733,-380.867782,9
53081,CC#CC1=CCCC1=O,3.0226,90.32,-0.2331,-0.0473,0.1857,0.134986,31.924,-384.715455,-384.706278,-384.705334,-384.751711,9
53082,CC#CC1=CCNC1=O,3.5539,86.18,-0.233,-0.0377,0.1953,0.123933,31.505,-400.781089,-400.77199,-400.771046,-400.817141,9
53083,CC#CC1=CCOC1=N,2.9075,87.33,-0.2321,-0.041,0.1911,0.124017,30.819,-400.754735,-400.745962,-400.745018,-400.790176,9
53084,CC#CC1=CCOC1=O,4.4752,82.12,-0.2454,-0.053,0.1924,0.111854,29.861,-420.657447,-420.648822,-420.647877,-420.692971,9
53085,CC#CC1=CCCC1C,0.3488,99.32,-0.2114,-0.0057,0.2058,0.181883,35.719,-349.963044,-349.953075,-349.952131,-350.000125,9
53086,CC#CC1=CCCC1O,1.5044,92.3,-0.2207,-0.0143,0.2063,0.158409,34.511,-385.886797,-385.877039,-385.876095,-385.923509,9
53087,CC#CC1=CCOC1C,1.9769,92.14,-0.2193,-0.0156,0.2037,0.157562,34.257,-385.883758,-385.873938,-385.872994,-385.920874,9
53088,CC#CC1=CCCCC1,0.1332,99.36,-0.2102,-0.0013,0.2089,0.183301,34.592,-349.965269,-349.955799,-349.954855,-350.000829,9
53089,CC#CC1=CCCOC1,1.3768,92.43,-0.2185,-0.0093,0.2092,0.159263,33.023,-385.880735,-385.871493,-385.870549,-385.91661,9
53090,CC#CC1=CCOCC1,1.5308,92.16,-0.2177,-0.0094,0.2083,0.159178,33.016,-385.880436,-385.871188,-385.870244,-385.916305,9
53091,CC#CC1=NCCCO1,1.3135,87.04,-0.2362,-0.0107,0.2255,0.147902,31.991,-401.94335,-401.934256,-401.933311,-401.979312,9
53092,CC#CC1C(C)C1(C)C,0.2499,97.09,-0.221,0.0575,0.2785,0.202271,40.825,-351.137478,-351.125971,-351.125027,-351.175934,9
53093,CC#CC1C(C)C1(C)O,1.3641,89.61,-0.2173,0.0562,0.2734,0.178611,39.675,-387.063151,-387.051986,-387.051042,-387.100686,9
53094,CC#CC1C(O)C1(C)C,1.5151,89.9,-0.2306,0.0453,0.2759,0.17881,39.472,-387.061977,-387.050898,-387.049954,-387.098572,9
53095,CC#CC1C(O)C1(C)O,1.0755,82.22,-0.2311,0.0416,0.2727,0.15491,38.434,-422.986236,-422.975366,-422.974421,-423.022758,9
53096,CC#CC1N(C)C1(C)C,1.534,93.94,-0.2109,0.0437,0.2546,0.190336,40.056,-367.170869,-367.159566,-367.158622,-367.207873,9
53097,CC#CC1C(C#C)N1C,1.6345,88.11,-0.2192,0.0216,0.2408,0.143985,36.18,-364.721208,-364.710885,-364.709941,-364.757721,9
53098,CC#CC1C(C#N)N1C,2.9745,82.83,-0.2413,0.0024,0.2437,0.133704,34.082,-380.827653,-380.817694,-380.81675,-380.864106,9
53099,CC#CC1C(C)C1C#C,0.6508,91.3,-0.227,0.036,0.2629,0.15594,37.076,-348.691605,-348.681122,-348.680178,-348.728324,9
53100,CC#CC1C(C)C1C#N,3.7848,85.98,-0.2455,0.0181,0.2636,0.145712,34.919,-364.799784,-364.789676,-364.788732,-364.83645,9
53101,CC#CC1C(N)C1C#N,3.9609,82.44,-0.2338,0.0143,0.2481,0.134589,34.606,-380.842236,-380.832106,-380.831161,-380.879063,9
53102,CC#CC1C(O)C1C#C,1.6924,83.94,-0.2328,0.029,0.2618,0.132187,35.836,-384.613828,-384.603643,-384.602699,-384.650015,9
53103,CC#CC1C(O)C1C#N,4.0275,78.75,-0.2584,0.0109,0.2692,0.122055,33.575,-400.721405,-400.7117,-400.710756,-400.757119,9
53104,CC#CC1C(C)C1C=O,3.3174,86.98,-0.2352,-0.0193,0.2159,0.156262,35.867,-385.870328,-385.859943,-385.858999,-385.907225,9
53105,CC#CC1C(C)N1C=O,3.4972,83.26,-0.2405,0.0055,0.246,0.144686,34.751,-401.921737,-401.911554,-401.91061,-401.958318,9
53106,CC#CC1C(C=O)N1C,1.2849,84.31,-0.2281,-0.0364,0.1917,0.144216,34.916,-401.89843,-401.888213,-401.887268,-401.934881,9
53107,CC#CC1C(O)C1C=O,4.0681,79.83,-0.24,-0.0211,0.2189,0.13246,34.596,-421.793278,-421.783199,-421.782255,-421.829623,9
53108,CC#CC1C(C)CC1=O,2.6384,85.92,-0.2293,-0.0193,0.2099,0.156323,35.316,-385.881515,-385.871423,-385.870479,-385.918804,9
53109,CC#CC1C(C)NC1=O,3.6661,82.69,-0.2329,0.032,0.265,0.1457,34.64,-401.954142,-401.944131,-401.943187,-401.991583,9
53110,CC#CC1C(C)OC1=N,2.8093,82.45,-0.251,0.025,0.276,0.145707,34.101,-401.93128,-401.921491,-401.920547,-401.967945,9
53111,CC#CC1C(C)OC1=O,4.2544,77.57,-0.2513,0.0084,0.2597,0.133731,33.063,-421.836455,-421.826828,-421.825884,-421.873119,9
53112,CC#CC1C(O)CC1=O,3.1415,79.54,-0.2291,-0.0203,0.2088,0.132592,34.138,-421.801895,-421.792048,-421.791104,-421.838781,9
53113,CC#CC1N(C)CC1=O,2.8648,82.65,-0.2257,-0.026,0.1997,0.144526,34.382,-401.91092,-401.900915,-401.89997,-401.947873,9
53114,CC#CC1C(C)CC1C,0.1376,95.14,-0.2363,0.0563,0.2926,0.203766,38.824,-351.135932,-351.125096,-351.124152,-351.173356,9
53115,CC#CC1C(C)CC1O,1.811,87.62,-0.2422,0.0464,0.2886,0.180672,37.292,-387.063926,-387.053597,-387.052653,-387.100153,9
53116,CC#CC1C(C)OC1C,1.7752,87.75,-0.243,0.0481,0.2911,0.179649,37.233,-387.063679,-387.05299,-387.052046,-387.102552,9
53117,CC#CC1C(O)CC1O,1.4838,80.57,-0.2425,0.0469,0.2894,0.156941,36.132,-422.985562,-422.975419,-422.974475,-423.021833,9
53118,CC#CC1C(O)CN1C,2.2933,84.36,-0.2172,0.0336,0.2508,0.168899,36.31,-403.096484,-403.086273,-403.085328,-403.132515,9
53119,CC#CC1C2C3C1CN23,1.8866,84.75,-0.2287,0.0524,0.2812,0.147823,30.294,-364.715897,-364.70767,-364.706725,-364.750689,9
53120,CC#CC1C2C3CC1C23,0.0796,87.91,-0.2339,0.0529,0.2868,0.159603,31.161,-348.67997,-348.671669,-348.670725,-348.71442,9
53121,CC#CC1C2C3CC1N23,2.1213,83.59,-0.2439,0.0438,0.2877,0.148226,30.158,-364.729299,-364.721093,-364.720149,-364.763902,9
53122,CC#CC1C2C3CN1C23,1.7549,84.57,-0.2224,0.0357,0.2581,0.147781,30.373,-364.706764,-364.698604,-364.69766,-364.740861,9
53123,CC#CC1C2C3OC1C23,1.4241,80.67,-0.2278,0.0449,0.2727,0.135199,29.777,-384.591584,-384.583497,-384.582553,-384.625823,9
53124,CC#CC1C2CC3C2N13,1.7667,84.36,-0.2314,0.0365,0.2679,0.147806,30.289,-364.718105,-364.709926,-364.708982,-364.752568,9
53125,CC#CC1C2C3CC2C13,0.2266,90.03,-0.2355,0.0554,0.2909,0.159114,30.922,-348.655204,-348.646911,-348.645967,-348.689625,9
53126,CC#CC1C2C3CC2N13,1.6879,86.89,-0.2259,0.0376,0.2635,0.147168,30.288,-364.686598,-364.678376,-364.677432,-364.721126,9
53127,CC#CC1C2C3CN2C13,2.0224,86.06,-0.234,0.0485,0.2825,0.147363,30.165,-364.685703,-364.677512,-364.676568,-364.720106,9
53128,CC#CC1C2C3OC2C13,1.9532,81.48,-0.2297,0.0488,0.2785,0.134623,29.777,-384.566522,-384.558394,-384.557449,-384.601152,9
53129,CC#CC1C2C3CC3C12,0.1478,88.73,-0.2068,0.0489,0.2558,0.158456,32.48,-348.651226,-348.642569,-348.641624,-348.686634,9
53130,CC#CC1C2C3CC3N12,1.781,85.63,-0.213,0.0315,0.2445,0.146589,31.658,-364.688464,-364.679926,-364.678981,-364.723328,9
53131,CC#CC1C2C3CN3C12,1.6893,85.51,-0.2203,0.0396,0.26,0.146803,31.503,-364.690063,-364.681526,-364.680582,-364.726973,9
53132,CC#CC1C2C3NC3C12,1.8752,85.68,-0.1969,0.0516,0.2485,0.146744,31.709,-364.687829,-364.679336,-364.678392,-364.7221,9
53133,CC#CC1C2C3OC3C12,1.7173,81.44,-0.217,0.0409,0.2579,0.134116,30.881,-384.574516,-384.566127,-384.565183,-384.608901,9
53134,CC#CC1C2CC(=O)C12,2.979,82.2,-0.2372,-0.0115,0.2257,0.134367,31.747,-384.657555,-384.648709,-384.647764,-384.692894,9
53135,CC#CC1C2CC(=O)N12,3.8765,78.13,-0.2429,-0.0147,0.2282,0.122638,30.952,-400.703781,-400.69507,-400.694126,-400.738601,9
53136,CC#CC1C2N1CC2=O,2.5626,79.05,-0.2385,-0.0263,0.2121,0.122566,30.887,-400.691756,-400.683066,-400.682122,-400.727067,9
53137,CC#CC1C2NC(=O)C12,3.4959,78.24,-0.2397,-0.0004,0.2393,0.123482,30.839,-400.716059,-400.707426,-400.706482,-400.751027,9
53138,CC#CC1C2OC(=N)C12,2.3234,79.72,-0.2404,0.0088,0.2492,0.122947,30.81,-400.690631,-400.68199,-400.681045,-400.7259,9
53139,CC#CC1C2OC(=O)C12,3.7396,74.67,-0.25,-0.0081,0.2419,0.110869,29.797,-420.594103,-420.585586,-420.584642,-420.631179,9
53140,CC#CC1C2C(C)CN12,1.9535,88.24,-0.2207,0.0387,0.2594,0.170028,34.469,-365.944168,-365.934673,-365.933729,-365.979539,9
53141,CC#CC1C2C(O)CN12,1.9996,81.31,-0.2237,0.0412,0.2649,0.146289,33.273,-401.867218,-401.857929,-401.856985,-401.902602,9
53142,CC#CC1C2CC(C)C12,0.1239,91.85,-0.2265,0.0563,0.2828,0.181625,35.344,-349.907052,-349.897404,-349.89646,-349.942869,9
53143,CC#CC1C2CC(C)N12,1.9341,88.53,-0.218,0.0388,0.2568,0.16978,34.645,-365.94391,-365.934372,-365.933428,-365.979237,9
53144,CC#CC1C2CC(O)C12,1.7154,84.31,-0.2386,0.0446,0.2832,0.158602,33.67,-385.837657,-385.828534,-385.82759,-385.872685,9
53145,CC#CC1C2OC(C)C12,1.3963,85.08,-0.2206,0.0535,0.2741,0.157333,33.87,-385.824607,-385.815191,-385.814246,-385.860589,9
53146,CC#CC1C2CC1(C)C2,0.3653,93.67,-0.2346,0.0528,0.2874,0.18163,34.996,-349.893095,-349.883614,-349.88267,-349.929538,9
53147,CC#CC1C2CC1(C)O2,2.2373,85.73,-0.2316,0.0429,0.2744,0.156864,34.073,-385.808087,-385.798704,-385.79776,-385.843836,9
53148,CC#CC1C2CC1(O)C2,1.241,86.14,-0.2357,0.054,0.2897,0.15811,33.829,-385.819089,-385.809929,-385.808985,-385.854125,9
53149,CC#CC1N2CC1(C)C2,2.048,90.2,-0.2228,0.0338,0.2566,0.169952,34.265,-365.916182,-365.906852,-365.905907,-365.951264,9
53150,CC#CC1N2CC1(O)C2,1.6141,83.05,-0.2376,0.0326,0.2702,0.146365,33.06,-401.844869,-401.83579,-401.834846,-401.88009,9
53151,CC#CC1C2CC1C2=O,3.4578,83.41,-0.2368,0.0084,0.2452,0.135004,31.08,-384.631278,-384.622648,-384.621704,-384.666135,9
53152,CC#CC1C2NC1C2=O,2.2269,80.62,-0.2408,-0.0029,0.2379,0.12336,30.422,-400.662711,-400.654116,-400.653172,-400.697802,9
53153,CC#CC1C2OC1C2=O,3.2068,76.31,-0.2488,-0.0171,0.2317,0.109954,30.112,-420.534653,-420.526035,-420.525091,-420.570031,9
53154,CC#CC1C2CC1C2C,0.0286,94.23,-0.2352,0.0537,0.2888,0.181976,34.642,-349.884397,-349.874985,-349.874041,-349.920415,9
53155,CC#CC1C2CC1C2O,1.3456,86.42,-0.2352,0.0534,0.2886,0.158504,33.348,-385.812802,-385.803728,-385.802784,-385.848272,9
53156,CC#CC1C2CC1N2C,1.2831,91.22,-0.2149,0.0492,0.2641,0.169686,34.043,-365.908805,-365.899518,-365.898574,-365.944146,9
53157,CC#CC1C2CN1C2C,1.6024,91.1,-0.2221,0.0352,0.2574,0.17025,33.929,-365.909053,-365.899771,-365.898827,-365.944372,9
53158,CC#CC1C2NC1C2O,1.9338,83.4,-0.2341,0.053,0.287,0.146872,32.66,-401.844794,-401.835781,-401.834837,-401.880242,9
53159,CC#CC1C2OC1C2C,1.7493,86.71,-0.236,0.0465,0.2825,0.157111,33.668,-385.79514,-385.785777,-385.784833,-385.831223,9
53160,CC#CC1C2OC1C2O,1.5886,79.09,-0.2369,0.0464,0.2832,0.133713,32.317,-421.72219,-421.713182,-421.712237,-421.757744,9
53161,CC#CC1C2CC1C=C2,0.4742,90.74,-0.2232,0.0066,0.2298,0.159698,31.642,-348.697251,-348.688874,-348.68793,-348.731721,9
53162,CC#CC1C2OC1C=C2,1.6325,83.29,-0.2375,-0.0089,0.2286,0.135226,30.384,-384.611918,-384.603684,-384.60274,-384.646523,9
53163,CC#CC1C2CC1CC2,0.154,92.55,-0.232,0.0605,0.2925,0.184088,32.78,-349.927358,-349.91868,-349.917736,-349.962113,9
53164,CC#CC1C2CC1OC2,1.7887,85.37,-0.2265,0.0524,0.2789,0.159796,31.386,-385.843262,-385.834812,-385.833868,-385.878018,9
53165,CC#CC1C2CCC1O2,2.1447,83.5,-0.2412,0.0433,0.2845,0.159866,31.425,-385.849726,-385.841217,-385.840273,-385.885534,9
53166,CC#CC1C2CC2C1=O,3.1553,82.85,-0.2273,-0.0117,0.2156,0.134438,31.764,-384.656985,-384.648052,-384.647107,-384.692565,9
53167,CC#CC1C2CN2C1=O,3.9859,78.14,-0.2385,-0.0147,0.2238,0.122896,30.835,-400.701622,-400.69283,-400.691886,-400.737084,9
53168,CC#CC1C2NC2C1=O,3.4897,79.75,-0.2257,-0.022,0.2037,0.122599,31.141,-400.687445,-400.678547,-400.677603,-400.725146,9
53169,CC#CC1C2OC2C1=O,2.5396,75.77,-0.2327,-0.0345,0.1982,0.10989,30.339,-420.568297,-420.559529,-420.558585,-420.604056,9
53170,CC#CC1N2CC2C1=O,2.5373,79.85,-0.2342,-0.0256,0.2086,0.122668,30.876,-400.692021,-400.683268,-400.682324,-400.727175,9
53171,CC#CC1C(C)C2CN12,1.8999,87.65,-0.2261,0.0374,0.2635,0.169875,34.567,-365.945023,-365.935441,-365.934497,-365.980886,9
53172,CC#CC1C(O)C2CN12,1.8729,80.53,-0.2369,0.0266,0.2635,0.146389,33.265,-401.872122,-401.862808,-401.861864,-401.907537,9
53173,CC#CC1C2CC2C1C,0.0149,91.11,-0.2367,0.0552,0.292,0.181438,35.466,-349.907593,-349.897856,-349.896912,-349.943778,9
53174,CC#CC1C2CC2C1O,1.7394,83.82,-0.2444,0.0435,0.2878,0.157986,34.164,-385.835936,-385.826457,-385.825513,-385.871461,9
53175,CC#CC1C2NC2C1C,1.3625,88.26,-0.2243,0.0563,0.2806,0.169929,34.694,-365.945319,-365.935699,-365.934754,-365.982038,9
53176,CC#CC1C2NC2C1O,2.3719,80.97,-0.2289,0.0523,0.2812,0.146914,32.959,-401.874561,-401.865427,-401.864482,-401.910632,9
53177,CC#CC1C2OC2C1C,1.5166,84.35,-0.2362,0.0493,0.2855,0.157117,33.928,-385.82989,-385.820362,-385.819418,-385.866632,9
53178,CC#CC1C2OC2C1O,1.5598,77.13,-0.2376,0.0438,0.2814,0.133933,32.364,-421.756995,-421.747894,-421.74695,-421.792529,9
53179,CC#CC1C2C=CCN12,1.875,85.83,-0.2107,0.0098,0.2204,0.147615,31.311,-364.766432,-364.757896,-364.756952,-364.80099,9
53180,CC#CC1C2CC=CC12,0.2427,89.1,-0.2158,0.0201,0.2358,0.159488,32.185,-348.730788,-348.722086,-348.721142,-348.765581,9
53181,CC#CC1C2CN=CN12,1.996,81.33,-0.2296,-0.003,0.2267,0.136334,30.24,-380.826959,-380.81854,-380.817596,-380.86137,9
53182,CC#CC1C2OC=NC12,1.2944,77.06,-0.2254,0.0119,0.2373,0.124456,29.281,-400.716102,-400.707924,-400.70698,-400.75029,9
53183,CC#CC1C2CCC12C,0.2636,93.18,-0.2239,0.0579,0.2818,0.181246,35.772,-349.913448,-349.903634,-349.90269,-349.949701,9
53184,CC#CC1C2CCC12O,1.2863,85.43,-0.2219,0.0551,0.277,0.157619,34.625,-385.836549,-385.827037,-385.826093,-385.872685,9
53185,CC#CC1C2COC12C,1.3047,86.2,-0.2186,0.0556,0.2742,0.157085,34.263,-385.829998,-385.820436,-385.819491,-385.865624,9
53186,CC#CC1C2OCC12C,1.6746,86.1,-0.2197,0.0547,0.2744,0.1571,34.217,-385.82578,-385.816187,-385.815243,-385.861523,9
53187,CC#CC1C2OCC12O,2.1785,78.41,-0.222,0.0498,0.2718,0.133488,33.051,-421.746886,-421.737631,-421.736687,-421.782248,9
53188,CC#CC1N2CCC12C,1.939,89.61,-0.2175,0.0401,0.2577,0.169495,35.01,-365.952422,-365.942763,-365.941819,-365.987897,9
53189,CC#CC1C2CCCC12,0.2159,91.29,-0.2238,0.0557,0.2795,0.183688,33.645,-349.939739,-349.930604,-349.929659,-349.97541,9
53190,CC#CC1C2CCCN12,1.8459,87.77,-0.2154,0.0406,0.2561,0.171783,32.843,-365.976087,-365.967041,-365.966097,-366.012457,9
53191,CC#CC1C2CCOC12,1.3813,84.23,-0.2156,0.0519,0.2675,0.159436,32.162,-385.855066,-385.846118,-385.845174,-385.890459,9
53192,CC#CC1C2COCC12,1.2555,84.55,-0.2282,0.0562,0.2844,0.159465,32.031,-385.858059,-385.849153,-385.848208,-385.893128,9
53193,CC#CC1C2OCOC12,0.7353,77.37,-0.2258,0.0483,0.2741,0.135187,30.665,-421.771564,-421.762861,-421.761916,-421.806427,9
53194,CC#CC1C=CC2CC12,0.2226,89.12,-0.2256,0.0187,0.2443,0.159444,32.325,-348.726357,-348.717609,-348.716665,-348.761527,9
53195,CC#CC1C=CC2CN12,1.5738,85.64,-0.2217,0.0093,0.231,0.147573,31.446,-364.761884,-364.75329,-364.752346,-364.796825,9
53196,CC#CC1C=CC2NC12,1.3508,85.83,-0.2252,0.0115,0.2366,0.148011,31.515,-364.763295,-364.754668,-364.753724,-364.798591,9
53197,CC#CC1C=CC2OC12,1.5707,81.78,-0.2391,-0.0027,0.2364,0.135208,30.768,-384.646866,-384.638319,-384.637375,-384.682436,9
53198,CC#CC1N=CN2CC12,2.1513,81.04,-0.2456,-0.0016,0.244,0.136355,30.297,-380.822481,-380.814024,-380.81308,-380.85737,9
53199,CC#CC1C=CCC1=O,2.4118,83.34,-0.2315,-0.0205,0.211,0.134278,32.1,-384.694862,-384.685663,-384.684719,-384.73186,9
53200,CC#CC1C=CNC1=O,3.063,79.56,-0.2204,-0.0051,0.2154,0.123587,31.687,-400.765771,-400.756758,-400.755814,-400.801227,9
53201,CC#CC1N=CNC1=N,3.2469,80.44,-0.2364,-0.0075,0.2289,0.124276,31.481,-396.921227,-396.912176,-396.911232,-396.956907,9
53202,CC#CC1N=CNC1=O,2.2393,75.42,-0.2401,-0.0203,0.2198,0.112355,30.257,-416.825489,-416.816732,-416.815788,-416.860836,9
53203,CC#CC1N=COC1=O,1.7426,70.77,-0.2596,-0.032,0.2277,0.09993,28.893,-436.700402,-436.691903,-436.690958,-436.735968,9
53204,CC#CC1C=CCC1C,0.2424,92.53,-0.235,0.0225,0.2575,0.181855,35.594,-349.949125,-349.939256,-349.938311,-349.985791,9
53205,CC#CC1C=CCC1O,1.6062,86.38,-0.2414,0.0215,0.2629,0.15844,34.112,-385.876948,-385.867549,-385.866604,-385.912122,9
53206,CC#CC1N=COC1C,1.922,80.72,-0.2486,0.0189,0.2675,0.146851,32.825,-401.941955,-401.932478,-401.931534,-401.978869,9
53207,CC#CC1CC(=O)C1C,2.7243,85.14,-0.2373,-0.019,0.2183,0.156288,35.396,-385.882313,-385.872136,-385.871192,-385.919426,9
53208,CC#CC1CC(=O)C1O,3.1895,77.84,-0.2351,-0.0277,0.2074,0.133189,33.868,-421.805109,-421.795433,-421.794489,-421.841244,9
53209,CC#CC1CC(=O)N1C,4.0491,83.61,-0.2416,0.0315,0.2731,0.145791,34.122,-401.95079,-401.940728,-401.939784,-401.98776,9
53210,CC#CC1NC(=N)C1O,4.1663,79.74,-0.2412,0.0162,0.2574,0.134595,34.062,-417.968215,-417.958502,-417.957558,-418.004308,9
53211,CC#CC1NC(=O)C1C,4.0157,82.19,-0.2421,0.0277,0.2698,0.145661,34.675,-401.952608,-401.942535,-401.941591,-401.989592,9
53212,CC#CC1NC(=O)C1O,4.607,74.97,-0.2402,0.0114,0.2516,0.122439,33.188,-437.873669,-437.864077,-437.863133,-437.90958,9
53213,CC#CC1OC(=N)C1C,3.2201,83.38,-0.2576,0.0176,0.2752,0.145669,34.12,-401.929755,-401.919888,-401.918944,-401.9671,9
53214,CC#CC1OC(=N)C1N,2.2875,79.75,-0.2433,0.0169,0.2602,0.135005,33.633,-417.972417,-417.962727,-417.961783,-418.008696,9
53215,CC#CC1OC(=N)C1O,3.4754,76.19,-0.264,0.0078,0.2718,0.122302,32.734,-437.85074,-437.841288,-437.840344,-437.886608,9
53216,CC#CC1OC(=O)C1C,4.6018,78.03,-0.2616,0.0103,0.2718,0.133706,33.085,-421.834187,-421.824507,-421.823562,-421.870627,9
53217,CC#CC1OC(=O)C1N,3.5993,74.5,-0.242,0.0035,0.2455,0.122985,32.634,-437.876162,-437.866641,-437.865697,-437.912275,9
53218,CC#CC1OC(=O)C1O,4.4937,70.95,-0.262,-0.0076,0.2544,0.11035,31.65,-457.754155,-457.744912,-457.743968,-457.789848,9
53219,CC#CC1CC(=O)C=C1,3.6942,84.81,-0.237,-0.0469,0.1902,0.135013,31.805,-384.703539,-384.69446,-384.693516,-384.739938,9
53220,CC#CC1NC(=O)C=C1,4.489,80.48,-0.2444,-0.0297,0.2147,0.123985,31.352,-400.768393,-400.759451,-400.758507,-400.804255,9
53221,CC#CC1OC(=N)C=C1,3.7415,83.15,-0.2501,-0.0314,0.2187,0.123797,30.808,-400.744515,-400.735773,-400.734828,-400.780038,9
53222,CC#CC1OC(=O)C=C1,5.0225,77.0,-0.2655,-0.046,0.2195,0.111648,29.819,-420.645816,-420.637237,-420.636293,-420.681167,9
53223,CC#CC1CC(C1)(C)C,0.1666,96.69,-0.2356,0.0583,0.2939,0.203425,39.146,-351.136551,-351.125818,-351.124874,-351.173558,9
53224,CC#CC1CC(C)(C)O1,1.6344,88.77,-0.2399,0.0354,0.2753,0.179235,37.644,-387.063931,-387.053336,-387.052392,-387.101545,9
53225,CC#CC1CC(C)(O)C1,1.2614,89.6,-0.2353,0.0553,0.2906,0.179726,38.036,-387.064852,-387.054371,-387.053427,-387.101836,9
53226,CC#CC1CC(C)C1=O,2.456,86.9,-0.2274,-0.0186,0.2088,0.156512,35.311,-385.882407,-385.872217,-385.871273,-385.919555,9
53227,CC#CC1CC(O)C1=O,2.1996,79.4,-0.2372,-0.0303,0.2069,0.132882,34.147,-421.803361,-421.79336,-421.792416,-421.840293,9
53228,CC#CC1CN(C)C1=O,3.4516,84.75,-0.2331,0.0316,0.2646,0.145918,34.028,-401.949273,-401.939138,-401.938194,-401.986653,9
53229,CC#CC1NC(C)C1=O,2.238,83.54,-0.2319,-0.0257,0.2062,0.144989,34.64,-401.919548,-401.909543,-401.908599,-401.956145,9
53230,CC#CC1OC(C)C1=O,1.2237,79.37,-0.2405,-0.0336,0.2069,0.132324,33.706,-421.801006,-421.791092,-421.790148,-421.838103,9
53231,CC#CC1CC(C)C1C,0.1144,95.72,-0.2354,0.058,0.2934,0.20393,38.754,-351.134251,-351.123468,-351.122524,-351.173253,9
53232,CC#CC1CC(C)C1O,1.6962,87.28,-0.2397,0.0445,0.2842,0.180803,37.195,-387.062491,-387.052158,-387.051214,-387.098846,9
53233,CC#CC1CC(O)C1C,1.6005,87.84,-0.2391,0.0548,0.2939,0.180519,37.51,-387.060471,-387.049983,-387.049039,-387.098112,9
53234,CC#CC1CC(O)C1O,3.171,81.14,-0.2456,0.0384,0.2841,0.157515,35.574,-422.990487,-422.980627,-422.979683,-423.026316,9
53235,CC#CC1OC(C)C1C,1.7496,88.13,-0.2392,0.0334,0.2725,0.179956,37.096,-387.057892,-387.047311,-387.046367,-387.095782,9
53236,CC#CC1OC(C)C1O,1.6255,80.38,-0.2516,0.0218,0.2735,0.156549,35.688,-422.985824,-422.975633,-422.974689,-423.022503,9
53237,CC#CC1CC(C)C=C1,0.1371,94.47,-0.2347,0.0229,0.2576,0.181678,35.709,-349.950621,-349.940674,-349.93973,-349.987731,9
53238,CC#CC1CC(O)C=C1,1.7208,86.68,-0.2436,0.0095,0.2532,0.15839,34.357,-385.875118,-385.865501,-385.864557,-385.911937,9
53239,CC#CC1OC(C)C=C1,1.4761,86.59,-0.2382,0.0128,0.2511,0.157388,34.236,-385.87137,-385.861687,-385.860743,-385.907796,9
53240,CC#CC1CC(C1)C#C,0.9006,93.05,-0.2399,0.0407,0.2805,0.157135,35.415,-348.689737,-348.679779,-348.678835,-348.726676,9
53241,CC#CC1CC(C1)C#N,4.4494,87.4,-0.2537,0.023,0.2767,0.146942,33.274,-364.798138,-364.788548,-364.787604,-364.834992,9
53242,CC#CC1CC(N1)C#N,5.3595,83.58,-0.2492,0.0042,0.2534,0.135676,32.542,-380.83521,-380.82579,-380.824846,-380.871348,9
53243,CC#CC1CC(O1)C#C,2.0113,86.38,-0.2465,0.0074,0.2538,0.133022,33.765,-384.607793,-384.598024,-384.59708,-384.644663,9
53244,CC#CC1CC(O1)C#N,5.1569,80.71,-0.2637,-0.0128,0.2509,0.122699,31.738,-400.71337,-400.703968,-400.703024,-400.749858,9
53245,CC#CC1CC(C1)C=O,3.2111,87.56,-0.2461,-0.022,0.224,0.157057,34.312,-385.867068,-385.857093,-385.856149,-385.904132,9
53246,CC#CC1CC(O1)C=O,2.7185,79.36,-0.2456,-0.0326,0.213,0.132759,32.681,-421.78678,-421.776981,-421.776037,-421.824146,9
53247,CC#CC1CN(C1)C=O,4.3703,84.79,-0.2419,0.0245,0.2663,0.146324,33.057,-401.934405,-401.924504,-401.92356,-401.972482,9
53248,CC#CC1CC1(C)C#C,0.9483,94.83,-0.2267,0.0313,0.258,0.155569,37.553,-348.693109,-348.682582,-348.681637,-348.730113,9
53249,CC#CC1CC1(C)C#N,4.6084,88.7,-0.2484,0.0136,0.2619,0.145392,35.361,-364.80103,-364.790848,-364.789904,-364.838889,9
53250,CC#CC1CC1(N)C#N,5.0982,85.23,-0.2381,0.0106,0.2487,0.13423,35.073,-380.841411,-380.831329,-380.830385,-380.877714,9
53251,CC#CC1CC1(O)C#C,1.0583,87.93,-0.228,0.0254,0.2534,0.131734,36.31,-384.611963,-384.601725,-384.600781,-384.648705,9
53252,CC#CC1CC1(O)C#N,3.9827,81.92,-0.2479,0.0066,0.2545,0.121492,34.162,-400.717809,-400.707965,-400.707021,-400.754224,9
53253,CC#CC1NC1(C)C#C,1.0796,91.55,-0.231,0.0209,0.2519,0.144153,36.662,-364.733427,-364.723043,-364.722099,-364.770208,9
53254,CC#CC1NC1(C)C#N,3.7115,85.55,-0.2542,0.0018,0.2561,0.133833,34.561,-380.839496,-380.829455,-380.828511,-380.876226,9
53255,CC#CC1OC1(C)C#C,2.2385,87.33,-0.2447,0.0101,0.2548,0.131215,35.958,-384.614506,-384.604225,-384.603281,-384.650916,9
53256,CC#CC1OC1(C)C#N,5.0691,81.47,-0.2671,-0.0098,0.2573,0.120828,33.929,-400.719398,-400.709444,-400.7085,-400.755851,9
53257,CC#CC1CC1(C)C=O,3.0582,89.14,-0.2367,-0.0294,0.2073,0.155694,36.226,-385.876062,-385.865567,-385.864623,-385.913219,9
53258,CC#CC1CC1(O)C=O,3.5554,81.83,-0.2461,-0.0337,0.2125,0.131939,34.969,-421.800485,-421.790437,-421.789493,-421.836607,9
53259,CC#CC1NC1(C)C=O,2.7528,86.13,-0.2443,-0.0414,0.2029,0.144599,35.166,-401.917117,-401.90691,-401.905966,-401.953637,9
53260,CC#CC1OC1(C)C=O,4.0865,81.61,-0.2482,-0.0457,0.2025,0.131129,34.795,-421.79256,-421.782248,-421.781304,-421.829594,9
53261,CC#CC1CC11CCC1,0.265,93.97,-0.223,0.0538,0.2768,0.181403,35.345,-349.911886,-349.902126,-349.901182,-349.94805,9
53262,CC#CC1CC11CCO1,1.8076,86.57,-0.2157,0.0526,0.2683,0.157413,33.803,-385.833648,-385.824104,-385.82316,-385.869933,9
53263,CC#CC1CC11COC1,1.8085,86.22,-0.232,0.0451,0.2771,0.157724,33.487,-385.828292,-385.818804,-385.81786,-385.864238,9
53264,CC#CC1NC11CCC1,1.3446,90.48,-0.2279,0.0428,0.2707,0.170021,34.49,-365.953844,-365.94426,-365.943316,-365.990247,9
53265,CC#CC1NC11COC1,1.8062,82.89,-0.2369,0.0326,0.2695,0.146246,32.682,-401.86887,-401.85955,-401.858606,-401.9046,9
53266,CC#CC1OC11CCC1,2.0308,86.47,-0.2418,0.0274,0.2692,0.157288,33.79,-385.838955,-385.829512,-385.828568,-385.874652,9
53267,CC#CC1OC11COC1,2.3091,78.95,-0.2488,0.0175,0.2663,0.133408,32.017,-421.753036,-421.7438,-421.742856,-421.788764,9
53268,CC#CC1CC1C#CC,0.4058,94.54,-0.2209,0.042,0.2629,0.156313,36.54,-348.699308,-348.688464,-348.68752,-348.739217,9
53269,CC#CC1NC1C#CC,1.1838,91.22,-0.2269,0.0318,0.2587,0.144855,35.625,-364.735398,-364.724701,-364.723757,-364.775469,9
53270,CC#CC1OC1C#CC,2.4858,87.05,-0.2361,0.0171,0.2532,0.131963,34.92,-384.617978,-384.607359,-384.606415,-384.658011,9
53271,CC#CC1CC1C(C)=O,2.2663,86.73,-0.231,-0.0126,0.2184,0.156068,35.913,-385.880887,-385.870468,-385.869524,-385.91825,9
53272,CC#CC1CC1C(N)=O,3.115,82.8,-0.2293,0.0214,0.2506,0.146091,35.382,-401.950864,-401.940802,-401.939858,-401.987442,9
53273,CC#CC1CN1C(C)=O,3.0637,83.06,-0.2394,0.0105,0.2499,0.144412,34.976,-401.927137,-401.916803,-401.915859,-401.964455,9
53274,CC#CC1CN1C(N)=O,3.0377,79.07,-0.2357,0.0331,0.2688,0.134479,34.241,-417.992333,-417.982518,-417.981574,-418.028678,9
53275,CC#CC1NC1C(C)=O,2.9184,82.9,-0.236,-0.0166,0.2195,0.144724,35.07,-401.917583,-401.907362,-401.906418,-401.954792,9
53276,CC#CC1NC1C(N)=O,3.2961,78.4,-0.236,0.0166,0.2526,0.134744,34.474,-417.991947,-417.982046,-417.981102,-418.028551,9
53277,CC#CC1OC1C(C)=O,3.3328,79.25,-0.2447,-0.0277,0.217,0.131531,34.392,-421.794921,-421.784684,-421.783739,-421.832555,9
53278,CC#CC1OC1C(N)=O,3.3721,74.4,-0.2474,0.003,0.2504,0.121745,33.851,-437.872833,-437.862962,-437.862018,-437.909844,9
53279,CC#CC1CC1C(C)C,0.1615,95.97,-0.2253,0.0568,0.2821,0.203266,39.63,-351.133356,-351.122264,-351.12132,-351.171468,9
53280,CC#CC1CC1C(C)O,1.4369,88.81,-0.229,0.0546,0.2837,0.179789,38.407,-387.057383,-387.046563,-387.045619,-387.094689,9
53281,CC#CC1CN1C(C)C,1.5011,93.14,-0.219,0.042,0.2611,0.191229,38.77,-367.168954,-367.158033,-367.157088,-367.207375,9
53282,CC#CC1NC1C(C)C,1.154,92.58,-0.2316,0.0445,0.2761,0.191897,38.76,-367.173449,-367.162507,-367.161563,-367.210973,9
53283,CC#CC1NC1C(C)O,2.3852,85.75,-0.2311,0.0381,0.2692,0.168778,36.987,-403.099237,-403.088823,-403.087878,-403.136148,9
53284,CC#CC1OC1C(C)C,2.0553,88.63,-0.244,0.0295,0.2735,0.179134,38.025,-387.056457,-387.045605,-387.04466,-387.093828,9
53285,CC#CC1OC1C(C)O,1.672,82.02,-0.2413,0.0227,0.2641,0.155861,36.416,-422.980677,-422.970289,-422.969345,-423.017588,9
53286,CC#CC1CC1C1CC1,0.172,93.46,-0.2235,0.057,0.2805,0.181214,35.901,-349.907407,-349.897413,-349.896469,-349.944452,9
53287,CC#CC1CC1C1CO1,1.5012,85.34,-0.225,0.0569,0.2819,0.157537,33.897,-385.829321,-385.819701,-385.818756,-385.865721,9
53288,CC#CC1CC1N1CC1,1.1806,89.5,-0.2055,0.0499,0.2554,0.169694,34.809,-365.935778,-365.926129,-365.925185,-365.971523,9
53289,CC#CC1CN1C1CC1,1.4914,90.48,-0.2208,0.0423,0.2632,0.169201,35.018,-365.941483,-365.931707,-365.930763,-365.977812,9
53290,CC#CC1NC1C1CC1,1.1932,90.05,-0.2291,0.0452,0.2742,0.169862,34.989,-365.947121,-365.937283,-365.936339,-365.984442,9
53291,CC#CC1NC1C1CN1,2.2734,85.3,-0.227,0.0379,0.2649,0.159179,33.647,-381.989372,-381.979875,-381.978931,-382.025399,9
53292,CC#CC1NC1C1CO1,2.6667,82.31,-0.2372,0.0372,0.2744,0.145918,33.24,-401.868697,-401.859123,-401.858179,-401.905563,9
53293,CC#CC1OC1C1CC1,2.1145,86.27,-0.2406,0.0305,0.2711,0.157174,34.216,-385.830985,-385.821301,-385.820357,-385.867283,9
53294,CC#CC1OC1C1CN1,1.476,81.47,-0.2372,0.022,0.2592,0.146228,32.974,-401.871461,-401.862006,-401.861062,-401.90772,9
53295,CC#CC1OC1C1CO1,3.5932,78.53,-0.2503,0.0217,0.2719,0.133082,32.497,-421.750876,-421.741411,-421.740467,-421.787566,9
53296,CC#CC1CC1CC#C,0.7142,92.22,-0.2309,0.0448,0.2757,0.156385,36.398,-348.687596,-348.677306,-348.676362,-348.724479,9
53297,CC#CC1CC1CC#N,4.1883,86.87,-0.2444,0.0282,0.2726,0.146187,34.256,-364.796626,-364.786722,-364.785778,-364.83336,9
53298,CC#CC1CN1CC#C,1.364,86.21,-0.2226,0.032,0.2546,0.144474,35.485,-364.71546,-364.705363,-364.704419,-364.75175,9
53299,CC#CC1CN1CC#N,4.9938,83.98,-0.2433,0.0105,0.2539,0.134133,33.351,-380.824853,-380.815093,-380.814149,-380.861577,9
53300,CC#CC1NC1CC#C,1.6442,88.91,-0.2362,0.0377,0.2739,0.144988,35.517,-364.726963,-364.716822,-364.715878,-364.763791,9
53301,CC#CC1NC1CC#N,4.8503,83.58,-0.2516,0.0226,0.2741,0.134752,33.392,-380.83575,-380.825993,-380.825049,-380.872394,9
53302,CC#CC1OC1CC#C,2.4139,84.95,-0.2497,0.022,0.2717,0.132113,34.78,-384.60906,-384.599007,-384.598063,-384.645856,9
53303,CC#CC1OC1CC#N,5.5249,79.7,-0.2643,0.0078,0.272,0.121859,32.67,-400.716657,-400.706989,-400.706044,-400.753263,9
53304,CC#CC1CC1CC=O,2.8824,87.46,-0.2348,-0.0196,0.2152,0.156325,35.178,-385.8659,-385.855616,-385.854672,-385.903539,9
53305,CC#CC1CC1NC=O,4.1113,84.66,-0.2394,0.0268,0.2661,0.145961,34.363,-401.938404,-401.928424,-401.92748,-401.975446,9
53306,CC#CC1CC1OC=N,3.1396,83.59,-0.234,0.0215,0.2554,0.145318,34.298,-401.904198,-401.894197,-401.893253,-401.941372,9
53307,CC#CC1CC1OC=O,3.5958,78.75,-0.2428,0.005,0.2478,0.133117,33.294,-421.807428,-421.797654,-421.79671,-421.844187,9
53308,CC#CC1CN1CC=O,2.9513,83.35,-0.2339,-0.0234,0.2104,0.144072,34.38,-401.897329,-401.887091,-401.886147,-401.935965,9
53309,CC#CC1NC1CC=O,3.3118,84.08,-0.2367,-0.0195,0.2172,0.144996,34.287,-401.905756,-401.895639,-401.894694,-401.943214,9
53310,CC#CC1OC1CC=O,3.57,80.05,-0.2478,-0.0261,0.2217,0.132074,33.589,-421.787747,-421.777704,-421.776759,-421.825173,9
53311,CC#CC1CC2(C)CC12,0.1912,92.94,-0.2363,0.058,0.2943,0.18115,35.804,-349.911683,-349.901859,-349.900915,-349.94775,9
53312,CC#CC1CC2(C)CN12,1.7319,89.43,-0.2245,0.0407,0.2652,0.169399,35.011,-365.951202,-365.941515,-365.940571,-365.986987,9
53313,CC#CC1CC2(C)NC12,1.6076,90.02,-0.2201,0.0592,0.2793,0.169622,35.091,-365.950301,-365.940576,-365.939632,-365.98702,9
53314,CC#CC1CC2(C)OC12,1.5792,86.08,-0.233,0.0536,0.2866,0.156703,34.457,-385.836839,-385.827176,-385.826232,-385.873208,9
53315,CC#CC1CC2(O)CC12,1.3399,85.01,-0.2377,0.0572,0.2949,0.157482,34.696,-385.833949,-385.824429,-385.823484,-385.869387,9
53316,CC#CC1OC2(C)CC12,1.5324,85.91,-0.227,0.0318,0.2588,0.156744,34.447,-385.829522,-385.819939,-385.818995,-385.86529,9
53317,CC#CC1CC2(C1)CC2,0.1388,94.25,-0.2362,0.058,0.2943,0.181365,35.409,-349.910013,-349.900287,-349.899343,-349.946656,9
53318,CC#CC1CC2(CC2)O1,1.7082,86.41,-0.2271,0.0309,0.258,0.15709,33.97,-385.831254,-385.821759,-385.820815,-385.867863,9
53319,CC#CC1CC2(CO2)C1,1.7255,86.57,-0.2417,0.0544,0.2961,0.157395,33.766,-385.836235,-385.826803,-385.825859,-385.872447,9
53320,CC#CC1CC2C(C)C12,0.0589,91.6,-0.2354,0.0558,0.2913,0.181691,35.34,-349.904904,-349.895214,-349.894269,-349.940954,9
53321,CC#CC1CC2C(C)N12,1.7855,88.18,-0.222,0.0394,0.2613,0.169925,34.562,-365.941725,-365.932178,-365.931234,-365.977589,9
53322,CC#CC1CC2C(O)C12,1.7396,84.19,-0.2419,0.0449,0.2868,0.15821,33.99,-385.83242,-385.823092,-385.822148,-385.867474,9
53323,CC#CC1OC2C(C)C12,1.6732,84.47,-0.2296,0.0278,0.2574,0.157326,33.857,-385.820789,-385.811337,-385.810393,-385.85668,9
53324,CC#CC1OC2C(O)C12,1.5905,77.18,-0.229,0.0173,0.2464,0.133928,32.363,-421.745101,-421.736067,-421.735123,-421.780369,9
53325,CC#CC1CC2CC12C,0.2172,92.34,-0.2363,0.0564,0.2927,0.181192,35.806,-349.912108,-349.902296,-349.901352,-349.947932,9
53326,CC#CC1CC2CC12O,1.3504,84.85,-0.2339,0.0531,0.287,0.157558,34.653,-385.83522,-385.825713,-385.824769,-385.870845,9
53327,CC#CC1CC2NC12C,1.59,89.27,-0.2205,0.058,0.2785,0.169657,35.092,-365.950714,-365.941005,-365.940061,-365.986821,9
53328,CC#CC1CC2OC12C,1.5668,85.33,-0.2332,0.0524,0.2856,0.156717,34.462,-385.837271,-385.827603,-385.826659,-385.873749,9
53329,CC#CC1NC2CC12O,1.1152,81.63,-0.2151,0.0397,0.2548,0.145944,34.076,-401.865926,-401.856538,-401.855594,-401.90138,9
53330,CC#CC1OC2CC12C,1.9327,85.07,-0.2273,0.0288,0.256,0.156826,34.39,-385.825769,-385.816179,-385.815235,-385.86145,9
53331,CC#CC1OC2CC12O,2.6728,77.83,-0.2274,0.0241,0.2515,0.13321,33.214,-421.747087,-421.737847,-421.736903,-421.78234,9
53332,CC#CC1CC2CC1C2,0.1678,91.65,-0.236,0.0613,0.2973,0.184113,32.65,-349.92712,-349.918474,-349.91753,-349.962085,9
53333,CC#CC1CC2CC1O2,1.4425,84.44,-0.2318,0.0564,0.2882,0.159743,31.408,-385.846053,-385.837532,-385.836588,-385.881531,9
53334,CC#CC1OC2CC1C2,1.6413,84.58,-0.2368,0.0426,0.2794,0.15964,31.378,-385.842964,-385.834557,-385.833613,-385.877271,9
53335,CC#CC1CC2CC2C1,0.0714,90.29,-0.2385,0.0585,0.297,0.183552,33.724,-349.936524,-349.927477,-349.926533,-349.971656,9
53336,CC#CC1CC2CC2O1,1.4612,83.02,-0.2295,0.0448,0.2743,0.159155,32.358,-385.852068,-385.843248,-385.842304,-385.886857,9
53337,CC#CC1CC2OC2C1,1.7503,84.11,-0.2414,0.0565,0.2978,0.159067,32.326,-385.860471,-385.851469,-385.850525,-385.896804,9
53338,CC#CC1OC2CC2O1,1.2805,75.74,-0.2356,0.0363,0.2718,0.134552,31.005,-421.769123,-421.760494,-421.75955,-421.80407,9
53339,CC#CC1CC2CCC12,0.0971,91.55,-0.2362,0.055,0.2912,0.182619,33.798,-349.908415,-349.899197,-349.898252,-349.94415300000003,9
53340,CC#CC1CC2COC12,1.4946,84.61,-0.2304,0.0508,0.2811,0.158747,32.04,-385.829351,-385.820366,-385.819422,-385.865241,9
53341,CC#CC1CC2OCC12,1.7134,84.18,-0.2379,0.0484,0.2863,0.158778,32.101,-385.830361,-385.821422,-385.820478,-385.865838,9
53342,CC#CC1NC2COC12,1.9064,81.37,-0.2279,0.0391,0.267,0.147208,31.508,-401.866153,-401.857327,-401.856383,-401.901742,9
53343,CC#CC1OC2CCC12,1.8031,84.3,-0.2362,0.028,0.2642,0.158551,32.213,-385.831361,-385.822402,-385.821458,-385.86708,9
53344,CC#CC1OC2CNC12,2.1657,81.32,-0.223,0.0307,0.2537,0.147044,31.655,-401.866797,-401.857933,-401.856989,-401.902441,9
53345,CC#CC1OC2COC12,0.5332,77.46,-0.2381,0.022,0.26,0.134643,30.482,-421.749622,-421.740953,-421.740008,-421.785082,9
53346,CC#CC1CC=C(C)C1,0.2972,95.14,-0.2285,0.0312,0.2597,0.181552,35.906,-349.957585,-349.947542,-349.946598,-349.994195,9
53347,CC#CC1CN=C(C)O1,1.7118,82.84,-0.2426,0.0255,0.2681,0.146356,33.228,-401.951744,-401.94202,-401.941075,-401.988997,9
53348,CC#CC1CN=C(N)O1,2.1439,78.97,-0.2222,0.0295,0.2517,0.136024,32.728,-418.00736,-417.997963,-417.997019,-418.044389,9
53349,CC#CC1CC=CC1=O,3.3426,84.08,-0.2287,-0.0471,0.1816,0.135012,31.734,-384.703212,-384.6941,-384.693156,-384.740862,9
53350,CC#CC1CC=CC1C,0.2205,92.84,-0.2374,0.0249,0.2623,0.181907,35.597,-349.950165,-349.940314,-349.93937,-349.98655,9
53351,CC#CC1CC=CC1O,1.9013,84.84,-0.2454,0.0171,0.2625,0.158629,34.113,-385.876423,-385.867,-385.866056,-385.911868,9
53352,CC#CC1OC=NC1C,2.1853,81.19,-0.2454,0.0212,0.2665,0.146732,32.869,-401.941586,-401.932083,-401.931139,-401.978653,9
53353,CC#CC1CC(=O)CN1,3.1173,80.24,-0.2344,-0.0171,0.2173,0.147129,32.823,-401.943914,-401.934656,-401.933712,-401.979777,9
53354,CC#CC1CC(=O)CO1,2.2783,76.67,-0.2427,-0.0248,0.2179,0.134258,31.99,-421.821403,-421.812263,-421.811318,-421.857134,9
53355,CC#CC1CCC(=N)O1,3.4594,82.2,-0.2533,0.0296,0.2829,0.147601,32.393,-401.950634,-401.941479,-401.940535,-401.986717,9
53356,CC#CC1CCC(=O)C1,2.9832,85.4,-0.2346,-0.0159,0.2187,0.158189,33.735,-385.907401,-385.897898,-385.896953,-385.9439,9
53357,CC#CC1CCC(=O)N1,3.952,80.95,-0.2386,0.0279,0.2665,0.148052,32.694,-401.97625,-401.967014,-401.96607,-402.012133,9
53358,CC#CC1CCC(=O)O1,4.5911,77.0,-0.2615,0.0141,0.2756,0.135411,31.455,-421.85281,-421.843802,-421.842858,-421.888764,9
53359,CC#CC1CNC(=O)C1,3.9783,81.96,-0.237,0.0325,0.2695,0.147968,32.837,-401.976914,-401.967577,-401.966633,-402.013362,9
53360,CC#CC1CNC(=O)N1,4.1262,77.32,-0.2467,0.0355,0.2821,0.137166,31.943,-418.033119,-418.024063,-418.023119,-418.069114,9
53361,CC#CC1CNC(=O)O1,5.2701,74.77,-0.2616,0.0196,0.2812,0.12443,30.85,-437.911167,-437.902253,-437.901309,-437.946727,9
53362,CC#CC1COC(=N)C1,3.4241,83.33,-0.254,0.0259,0.2799,0.1477,32.467,-401.950765,-401.941536,-401.940592,-401.986975,9
53363,CC#CC1COC(=N)N1,3.8326,78.73,-0.2303,0.0307,0.261,0.13672,31.724,-418.003397,-417.994403,-417.993459,-418.038876,9
53364,CC#CC1COC(=N)O1,4.5246,75.29,-0.2516,0.018,0.2697,0.123879,30.596,-437.878197,-437.869309,-437.868365,-437.914182,9
53365,CC#CC1COC(=O)C1,4.714,77.81,-0.2553,0.0102,0.2655,0.135545,31.512,-421.852917,-421.843849,-421.842905,-421.889018,9
53366,CC#CC1COC(=O)N1,5.1321,73.54,-0.2623,0.0237,0.286,0.124744,30.62,-437.910868,-437.90203,-437.901086,-437.946391,9
53367,CC#CC1COC(=O)O1,5.4798,70.31,-0.2738,0.01,0.2838,0.111958,29.443,-457.786553,-457.77782,-457.776876,-457.822674,9
53368,CC#CC1OCC(=N)O1,2.8189,74.79,-0.2624,0.0172,0.2796,0.123413,30.803,-437.868838,-437.85989,-437.858946,-437.906252,9
53369,CC#CC1OCC(=O)O1,3.5822,69.89,-0.2738,0.001,0.2747,0.111211,29.86,-457.769936,-457.761173,-457.760229,-457.805636,9
53370,CC#CC1CCC(C)=C1,0.3592,95.65,-0.2273,0.0293,0.2566,0.181532,35.938,-349.956743,-349.946653,-349.945709,-349.993665,9
53371,CC#CC1COC(C)=N1,1.2453,82.88,-0.2438,0.025,0.2689,0.146444,33.229,-401.949739,-401.939953,-401.939009,-401.987209,9
53372,CC#CC1COC(N)=N1,1.3507,78.99,-0.226,0.0478,0.2738,0.136154,32.731,-418.005536,-417.996121,-417.995177,-418.042528,9
53373,CC#CC1OCC(C)=C1,1.8096,87.97,-0.2351,0.0189,0.254,0.157286,34.402,-385.873065,-385.86315,-385.862206,-385.909871,9
53374,CC#CC1CC(C)CO1,1.5981,88.16,-0.2366,0.0457,0.2823,0.181569,35.624,-387.07776,-387.067629,-387.066684,-387.115543,9
53375,CC#CC1CC(O)CO1,1.3089,79.33,-0.2405,0.0481,0.2886,0.158137,34.229,-422.999197,-422.9894,-422.988456,-423.03602,9
53376,CC#CC1CCC(C)C1,0.0883,95.87,-0.2359,0.0632,0.2992,0.20551,37.288,-351.159168,-351.148668,-351.147724,-351.19805,9
53377,CC#CC1CCC(C)O1,1.5873,87.13,-0.2391,0.0501,0.2892,0.181546,35.6,-387.082285,-387.072264,-387.071319,-387.119638,9
53378,CC#CC1CCC(O)C1,1.2951,88.13,-0.2359,0.0646,0.3006,0.182239,35.798,-387.083111,-387.073164,-387.07222,-387.120391,9
53379,CC#CC1COC(C)C1,1.6045,88.68,-0.2408,0.0571,0.2979,0.181545,35.693,-387.082329,-387.07214,-387.071196,-387.120195,9
53380,CC#CC1COC(C)O1,1.4528,81.87,-0.2508,0.0336,0.2844,0.157367,34.109,-423.007733,-422.997771,-422.996827,-423.045601,9
53381,CC#CC1OCC(C)O1,1.7571,79.48,-0.2465,0.0409,0.2874,0.157729,33.899,-423.004016,-422.994285,-422.993341,-423.040798,9
53382,CC#CC1CCC1(C)C,0.1873,95.62,-0.2352,0.0546,0.2898,0.203461,39.196,-351.136783,-351.126027,-351.125083,-351.173414,9
53383,CC#CC1CCC1(C)O,1.4523,88.46,-0.2358,0.0555,0.2913,0.179745,38.085,-387.065446,-387.054881,-387.053937,-387.103687,9
53384,CC#CC1COC1(C)C,1.8497,87.92,-0.2413,0.0456,0.2869,0.179323,37.663,-387.062934,-387.052272,-387.051328,-387.100628,9
53385,CC#CC1OCC1(C)C,1.9153,88.33,-0.2391,0.0289,0.268,0.1795,37.428,-387.055393,-387.044791,-387.043847,-387.092495,9
53386,CC#CC1OCC1(C)O,2.6538,81.31,-0.2404,0.0272,0.2676,0.15561,36.444,-422.982427,-422.971985,-422.971041,-423.019829,9
53387,CC#CC1CCC11CC1,0.2411,92.65,-0.2375,0.0528,0.2903,0.181495,35.378,-349.910562,-349.900871,-349.899927,-349.946513,9
53388,CC#CC1CCC11CN1,1.8065,89.02,-0.2331,0.0451,0.2781,0.170326,34.443,-365.953607,-365.944075,-365.943131,-365.98977,9
53389,CC#CC1CCC11CO1,1.9508,85.2,-0.2377,0.0483,0.286,0.15754,33.724,-385.836871,-385.827435,-385.826491,-385.873097,9
53390,CC#CC1COC11CC1,1.8755,84.85,-0.2281,0.0442,0.2724,0.157251,33.898,-385.830483,-385.820948,-385.820004,-385.867084,9
53391,CC#CC1NCC11CO1,0.9639,81.79,-0.2356,0.0345,0.2701,0.146109,32.952,-401.871616,-401.86228,-401.861336,-401.908497,9
53392,CC#CC1OCC11CC1,1.9106,85.18,-0.2426,0.026,0.2686,0.157397,33.687,-385.827449,-385.817927,-385.816982,-385.864027,9
53393,CC#CC1OCC11CN1,2.4842,81.69,-0.244,0.0187,0.2627,0.146202,32.787,-401.868978,-401.859648,-401.858704,-401.904921,9
53394,CC#CC1OCC11CO1,2.2998,77.93,-0.2468,0.0186,0.2654,0.133364,32.073,-421.751384,-421.742127,-421.741183,-421.787892,9
53395,CC#CC1CCC1C#C,0.5212,90.29,-0.2376,0.0418,0.2794,0.157032,35.479,-348.688118,-348.678134,-348.67719,-348.725187,9
53396,CC#CC1CCC1C#N,3.6634,85.25,-0.2513,0.0249,0.2762,0.146865,33.333,-364.796767,-364.787175,-364.786231,-364.833176,9
53397,CC#CC1CNC1C#N,4.1855,81.57,-0.2471,0.0107,0.2578,0.135485,32.582,-380.831527,-380.822045,-380.8211,-380.867934,9
53398,CC#CC1COC1C#C,2.1412,82.3,-0.2484,0.0192,0.2677,0.133074,33.719,-384.605105,-384.595301,-384.594357,-384.642494,9
53399,CC#CC1COC1C#N,4.0545,77.33,-0.2626,-0.0017,0.2608,0.12278,31.701,-400.710742,-400.701327,-400.700383,-400.747263,9
53400,CC#CC1NCC1C#N,4.3354,82.12,-0.247,0.0165,0.2636,0.135543,32.498,-380.832484,-380.823042,-380.822098,-380.868659,9
53401,CC#CC1OCC1C#C,1.4734,82.53,-0.2475,0.0223,0.2698,0.133058,33.751,-384.605724,-384.595929,-384.594985,-384.642726,9
53402,CC#CC1OCC1C#N,2.0336,77.7,-0.2623,0.0057,0.268,0.122832,31.637,-400.71263,-400.703229,-400.702285,-400.749005,9
53403,CC#CC1CCC1C=O,2.7924,85.45,-0.2391,-0.0182,0.2209,0.157074,34.337,-385.866052,-385.856069,-385.855124,-385.903482,9
53404,CC#CC1CCN1C=O,4.3917,83.81,-0.2384,0.0252,0.2635,0.146271,33.121,-401.934333,-401.924407,-401.923463,-401.972428,9
53405,CC#CC1COC1C=O,2.9177,77.28,-0.2446,-0.0344,0.2102,0.132877,32.729,-421.784409,-421.774559,-421.773615,-421.821778,9
53406,CC#CC1OCC1C=O,1.2819,78.26,-0.2462,-0.0306,0.2156,0.133101,32.552,-421.783481,-421.773713,-421.772768,-421.821065,9
53407,CC#CC1CCC2CC12,0.0584,91.14,-0.2353,0.0652,0.3005,0.183493,33.815,-349.937845,-349.928745,-349.927801,-349.97333,9
53408,CC#CC1CCC2CN12,1.5503,87.61,-0.2272,0.052,0.2792,0.17167,32.966,-365.973889,-365.964926,-365.963982,-366.009116,9
53409,CC#CC1CCC2NC12,1.3553,88.11,-0.226,0.0664,0.2924,0.17207,33.021,-365.97997,-365.970967,-365.970023,-366.017009,9
53410,CC#CC1CCC2OC12,1.6179,84.2,-0.2382,0.0599,0.2981,0.159246,32.255,-385.864446,-385.855549,-385.854605,-385.899957,9
53411,CC#CC1COC2CC12,1.52,83.37,-0.2288,0.0563,0.2851,0.159305,32.357,-385.852198,-385.843317,-385.842372,-385.887586,9
53412,CC#CC1OCC2CC12,1.408,84.49,-0.2431,0.0453,0.2884,0.159242,32.208,-385.856229,-385.847374,-385.846429,-385.891504,9
53413,CC#CC1OCC2NC12,2.6198,81.43,-0.2351,0.0467,0.2818,0.14763,31.459,-401.893479,-401.8847,-401.883755,-401.92891,9
53414,CC#CC1OCC2OC12,1.8211,77.59,-0.2443,0.0407,0.285,0.134788,30.68,-421.776817,-421.768123,-421.767179,-421.812231,9
53415,CC#CC1CCC=C1C,0.2601,94.52,-0.228,0.0308,0.2588,0.181616,35.891,-349.956986,-349.946924,-349.945979,-349.99387,9
53416,CC#CC1OCC=C1C,1.8087,87.04,-0.2332,0.0201,0.2533,0.15728,34.383,-385.873595,-385.86368,-385.862736,-385.910245,9
53417,CC#CC1CC=CCO1,1.006,87.07,-0.239,0.021,0.26,0.158704,33.101,-385.869698,-385.860478,-385.859534,-385.905495,9
53418,CC#CC1CCC=CC1,0.2505,91.61,-0.2334,0.0324,0.2658,0.183358,34.373,-349.954059,-349.94472,-349.943775,-349.989283,9
53419,CC#CC1CCN=CO1,2.537,80.44,-0.2443,0.0252,0.2694,0.148107,31.714,-401.938191,-401.929213,-401.928269,-401.974537,9
53420,CC#CC1COC=NC1,2.0412,80.33,-0.2384,0.0251,0.2635,0.148294,31.625,-401.936921,-401.92792,-401.926976,-401.972756,9
53421,CC#CC1CCCC1=O,2.7604,84.43,-0.2277,-0.0187,0.2089,0.158468,33.539,-385.904581,-385.895087,-385.894143,-385.941392,9
53422,CC#CC1CCNC1=O,3.75,81.08,-0.2298,0.0263,0.2562,0.148245,32.671,-401.974211,-401.96491,-401.963966,-402.010092,9
53423,CC#CC1CCOC1=N,3.102,81.77,-0.2463,0.0217,0.268,0.147894,32.295,-401.947329,-401.938142,-401.937198,-401.983463,9
53424,CC#CC1CCOC1=O,4.3078,76.85,-0.2475,0.0065,0.254,0.135805,31.334,-421.849554,-421.840528,-421.839583,-421.885219,9
53425,CC#CC1CNCC1=O,2.0698,81.6,-0.2177,-0.0203,0.1974,0.147233,32.914,-401.941094,-401.931735,-401.930791,-401.977104,9
53426,CC#CC1COCC1=O,1.8447,77.93,-0.2346,-0.027,0.2077,0.134382,31.969,-421.819823,-421.81058,-421.809635,-421.856412,9
53427,CC#CC1NCCC1=O,1.9506,80.93,-0.2206,-0.0219,0.1987,0.147189,32.859,-401.939241,-401.929873,-401.928929,-401.97586,9
53428,CC#CC1OCCC1=O,2.2048,77.32,-0.237,-0.0275,0.2096,0.134399,31.955,-421.820087,-421.81085,-421.809905,-421.856699,9
53429,CC#CC1OCOC1=N,2.2858,74.48,-0.2571,0.0118,0.269,0.123735,30.715,-437.866712,-437.857762,-437.856818,-437.902808,9
53430,CC#CC1OCOC1=O,3.2802,69.73,-0.2607,-0.0047,0.256,0.11156,29.765,-457.767982,-457.759175,-457.75823,-457.803866,9
53431,CC#CC1CCCC1C,0.1846,93.6,-0.2387,0.056,0.2947,0.205812,37.103,-351.157935,-351.147558,-351.146614,-351.196274,9
53432,CC#CC1CCCC1O,1.8819,86.15,-0.2435,0.0479,0.2914,0.18258,35.679,-387.084593,-387.074626,-387.073682,-387.121265,9
53433,CC#CC1CCOC1C,1.6666,87.66,-0.2414,0.0564,0.2979,0.181623,35.635,-387.080436,-387.070306,-387.069362,-387.11796,9
53434,CC#CC1COCC1C,1.6366,87.02,-0.2408,0.0552,0.296,0.182128,35.364,-387.076108,-387.066085,-387.065141,-387.113722,9
53435,CC#CC1COCC1O,2.4132,79.89,-0.2474,0.038,0.2853,0.158522,34.135,-423.001689,-422.991959,-422.991015,-423.038956,9
53436,CC#CC1OCCC1C,1.7164,86.54,-0.2421,0.047,0.289,0.181693,35.56,-387.077543,-387.067369,-387.066425,-387.11531,9
53437,CC#CC1OCCC1O,1.9158,79.34,-0.248,0.0339,0.2818,0.158384,34.134,-423.002813,-422.993045,-422.992101,-423.039637,9
53438,CC#CC1OCOC1C,1.5129,80.05,-0.2429,0.0389,0.2818,0.157593,33.962,-423.00367,-422.993704,-422.99276,-423.041143,9
53439,CC#CC1CCCC=C1,0.2728,94.11,-0.2326,0.0251,0.2577,0.183225,34.525,-349.953886,-349.94445,-349.943506,-349.98955,9
53440,CC#CC1CCOC=N1,2.1616,82.21,-0.2402,0.0207,0.261,0.148107,31.829,-401.936336,-401.927322,-401.926378,-401.97183,9
53441,CC#CC1COCC=C1,1.3306,87.05,-0.2374,0.0169,0.2544,0.159183,32.938,-385.869665,-385.860444,-385.8595,-385.907053,9
53442,CC#CC1OCCC=C1,0.9609,87.4,-0.2396,0.0178,0.2575,0.158843,33.034,-385.867723,-385.85852,-385.857576,-385.90355,9
53443,CC#CC1CCCCC1,0.0992,95.33,-0.2376,0.0673,0.305,0.207079,35.978,-351.164643,-351.154938,-351.153994,-351.20078,9
53444,CC#CC1CCCCO1,1.1039,88.83,-0.2366,0.048,0.2846,0.182864,34.458,-387.080144,-387.070698,-387.069754,-387.11621,9
53445,CC#CC1CCCOC1,1.4051,88.34,-0.2356,0.06,0.2956,0.183273,34.346,-387.081786,-387.072345,-387.071401,-387.117926,9
53446,CC#CC1CCOCC1,1.3323,88.26,-0.2409,0.0617,0.3026,0.183199,34.347,-387.081197,-387.071762,-387.070818,-387.117166,9
53447,CC#CC1CCOCO1,1.9981,81.3,-0.2459,0.0408,0.2867,0.15928,32.629,-423.002608,-422.993501,-422.992557,-423.038398,9
53448,CC#CC1COCCN1,1.4482,85.21,-0.211,0.0488,0.2598,0.171882,33.729,-403.116871,-403.107586,-403.106642,-403.152337,9
53449,CC#CC1COCCO1,0.6179,81.96,-0.2319,0.0385,0.2705,0.159002,32.838,-422.995278,-422.986096,-422.985152,-423.031338,9
53450,CC#CC1COCOC1,2.1329,80.79,-0.243,0.0505,0.2935,0.159726,32.514,-423.004568,-422.995444,-422.9945,-423.041855,9
53451,CC#CC1OCCCO1,1.0956,81.75,-0.2541,0.0441,0.2983,0.159,32.731,-423.000906,-422.9918,-422.990856,-423.036527,9
53452,CC#CCC#CC#CC,0.4077,104.86,-0.228,-0.0029,0.2251,0.132279,36.268,-347.490654,-347.479466,-347.478522,-347.535399,9
53453,CC#CCC#CC(=O)C,3.2438,88.35,-0.2531,-0.0465,0.2066,0.131508,35.909,-384.656768,-384.645717,-384.644773,-384.697053,9
53454,CC#CCC#CC(=O)N,3.6163,84.14,-0.2498,-0.0177,0.2321,0.121029,35.739,-400.72685,-400.715773,-400.714829,-400.767637,9
53455,CC#CCC#CC(C)C,0.2513,96.72,-0.2379,0.0482,0.286,0.178929,39.625,-349.913606,-349.901891,-349.900947,-349.954394,9
53456,CC#CCC#CC(C)O,1.6096,89.48,-0.2452,0.0367,0.2819,0.15531,38.462,-385.835842,-385.824371,-385.823427,-385.875799,9
53457,CC#CCC#CC1CC1,0.4117,94.43,-0.2301,0.0457,0.2758,0.156995,35.813,-348.690268,-348.679731,-348.678786,-348.730006,9
53458,CC#CCC#CC1CN1,2.0111,90.48,-0.2314,0.0347,0.2661,0.145907,34.786,-364.729119,-364.718755,-364.717811,-364.768307,9
53459,CC#CCC#CC1CO1,2.2003,86.75,-0.248,0.0223,0.2704,0.132889,34.059,-384.607785,-384.597494,-384.59655,-384.647394,9
53460,CC#CCC#CCC#C,0.8031,90.89,-0.2443,0.0368,0.2811,0.131766,36.486,-347.463645,-347.452713,-347.451769,-347.503934,9
53461,CC#CCC#CCC#N,4.2635,85.92,-0.2551,0.017,0.2721,0.121489,34.391,-363.570829,-363.560271,-363.559327,-363.610987,9
53462,CC#CCC#CCC=O,2.8786,86.72,-0.2456,-0.0282,0.2174,0.131521,35.389,-384.645783,-384.634789,-384.633845,-384.687746,9
53463,CC#CCC(=O)C#CC,3.1549,90.34,-0.2442,-0.0467,0.1976,0.13113,36.084,-384.660397,-384.649114,-384.64817,-384.701795,9
53464,CC#CCC(=O)C(=O)C,0.4438,79.05,-0.2374,-0.0849,0.1525,0.130668,35.761,-421.83685,-421.82592,-421.824976,-421.875904,9
53465,CC#CCC(=O)C(=N)N,1.8558,80.39,-0.2404,-0.0537,0.1866,0.133145,35.982,-418.011122,-418.000569,-417.999625,-418.049172,9
53466,CC#CCC(=O)C(=O)N,1.3902,75.28,-0.2386,-0.065,0.1736,0.120975,34.986,-437.913037,-437.902611,-437.901667,-437.951047,9
53467,CC#CCC(=O)C(C)C,2.857,87.53,-0.2327,-0.0139,0.2188,0.178386,39.203,-387.096131,-387.084596,-387.083652,-387.135491,9
53468,CC#CCC(=O)C(C)O,3.2707,80.39,-0.2495,-0.0283,0.2212,0.155169,37.502,-423.024781,-423.013873,-423.012928,-423.062628,9
53469,CC#CCC(=O)N(C)C,3.1862,87.09,-0.2343,0.0331,0.2674,0.167462,38.122,-403.152049,-403.140493,-403.139549,-403.191456,9
53470,CC#CCC(=O)C1CC1,2.2735,86.76,-0.2375,-0.0099,0.2276,0.156504,35.247,-385.876628,-385.866334,-385.865389,-385.914815,9
53471,CC#CCC(=O)C1CN1,2.8081,81.61,-0.246,-0.0278,0.2181,0.14569,34.053,-401.917329,-401.907293,-401.906349,-401.955086,9
53472,CC#CCC(=O)C1CO1,1.7736,78.09,-0.2381,-0.0318,0.2063,0.132536,33.546,-421.789839,-421.779832,-421.778888,-421.827782,9
53473,CC#CCC(=O)N1CC1,3.3625,81.65,-0.238,0.0027,0.2407,0.14552,34.052,-401.922479,-401.912464,-401.91152,-401.959324,9
53474,CC#CCC(=O)CC#C,2.4367,84.55,-0.2429,-0.0175,0.2255,0.13065,36.255,-384.647368,-384.636534,-384.63559,-384.686102,9
53475,CC#CCC(=O)CC#N,5.5527,79.43,-0.2588,-0.0369,0.2219,0.120355,34.181,-400.753741,-400.743269,-400.742324,-400.792403,9
53476,CC#CCC(=N)NC=O,4.2901,80.38,-0.248,-0.0214,0.2266,0.134056,34.32,-418.01423,-418.003988,-418.003043,-418.051766,9
53477,CC#CCC(=O)CC=O,3.2283,79.15,-0.2456,-0.0368,0.2088,0.131041,34.85,-421.828657,-421.817929,-421.816985,-421.868674,9
53478,CC#CCC(=O)NC=N,4.6586,81.95,-0.2392,-0.0125,0.2268,0.133403,34.868,-418.00842,-417.997812,-417.996868,-418.047526,9
53479,CC#CCC(=O)NC=O,5.2949,77.1,-0.2487,-0.0304,0.2183,0.121,33.796,-437.908429,-437.898056,-437.897112,-437.946944,9
53480,CC#CCC(=O)OC=N,1.3659,77.67,-0.2569,-0.0241,0.2327,0.120932,33.555,-437.893923,-437.883638,-437.882694,-437.932034,9
53481,CC#CCC(C#C)C#C,0.8168,88.95,-0.2473,0.0281,0.2754,0.131223,37.077,-347.457743,-347.447025,-347.446081,-347.495732,9
53482,CC#CCC(C#C)C#N,3.5898,84.19,-0.2606,0.0081,0.2688,0.12099,34.955,-363.564427,-363.554111,-363.553167,-363.601589,9
53483,CC#CCC(C#N)C#N,4.7902,78.94,-0.2743,-0.0146,0.2597,0.110489,33.017,-379.667277,-379.657271,-379.656327,-379.70465,9
53484,CC#CCC(C)(C)C#C,0.9158,94.16,-0.2443,0.0438,0.2882,0.177889,40.723,-349.909348,-349.897893,-349.896949,-349.947759,9
53485,CC#CCC(C)(C)C#N,4.4938,88.45,-0.2594,0.0278,0.2872,0.167654,38.645,-366.018219,-366.007098,-366.006154,-366.056879,9
53486,CC#CCC(C)(N)C#N,3.3473,85.35,-0.2522,0.0263,0.2784,0.156645,38.265,-382.061152,-382.050151,-382.049207,-382.098509,9
53487,CC#CCC(C)(O)C#C,1.0429,87.14,-0.2439,0.0336,0.2774,0.154067,39.576,-385.83366,-385.822433,-385.821488,-385.871066,9
53488,CC#CCC(C)(O)C#N,3.9118,81.63,-0.2604,0.0152,0.2756,0.143668,37.579,-401.94064,-401.929743,-401.928799,-401.977823,9
53489,CC#CCC(C)(C)C=O,2.7382,87.85,-0.2432,-0.021,0.2222,0.177865,39.484,-387.089513,-387.078107,-387.077163,-387.127553,9
53490,CC#CCC(C)(O)C=O,3.2304,80.98,-0.2505,-0.0287,0.2218,0.153943,38.379,-423.017223,-423.005944,-423.005,-423.056191,9
53491,CC#CCC(C)C#CC,0.044,98.42,-0.2366,0.0511,0.2877,0.178683,39.785,-349.919397,-349.907479,-349.906535,-349.959491,9
53492,CC#CCC(O)C#CC,1.6948,91.22,-0.238,0.0363,0.2743,0.154887,38.631,-385.840625,-385.82886,-385.827916,-385.881308,9
53493,CC#CCC(C)C(C)=O,2.7209,88.55,-0.2361,-0.0121,0.224,0.17826,39.253,-387.098552,-387.086974,-387.08603,-387.137456,9
53494,CC#CCC(C)C(N)=O,3.5269,85.0,-0.2369,0.0302,0.2671,0.167869,38.952,-403.170808,-403.15921,-403.158266,-403.21058,9
53495,CC#CCC([NH3+])C([O-])=O,5.5392,77.28,-0.2523,0.0143,0.2666,0.146368,35.359,-439.0989,-439.088602,-439.087658,-439.13619,9
53496,CC#CCC(O)C(C)=O,3.3205,80.99,-0.2517,-0.0257,0.226,0.155198,37.335,-423.027376,-423.016432,-423.015487,-423.06559,9
53497,CC#CCC(O)C(N)=O,4.5465,77.21,-0.2559,0.0177,0.2736,0.145549,36.424,-439.102444,-439.092094,-439.09115,-439.13914,9
53498,CC#CCN(C)C(=O)C,3.611,86.18,-0.2362,0.031,0.2672,0.167746,37.954,-403.15618,-403.144848,-403.143904,-403.19516,9
53499,CC#CCN(C)C(=O)N,3.6568,82.2,-0.2333,0.0466,0.28,0.157497,37.327,-419.218501,-419.207538,-419.206593,-419.256682,9
53500,CC#CCC(C)C(C)C,0.0947,98.88,-0.2392,0.0619,0.3011,0.22577,42.745,-352.348563,-352.336495,-352.335551,-352.387421,9
53501,CC#CCC(C)C(C)O,1.5416,91.32,-0.2377,0.0606,0.2983,0.202125,41.626,-388.2773,-388.265433,-388.264488,-388.315917,9
53502,CC#CCC(O)C(C)C,1.254,91.55,-0.2392,0.0541,0.2933,0.201872,41.761,-388.275537,-388.263532,-388.262587,-388.314498,9
53503,CC#CCC(O)C(C)O,2.5434,84.53,-0.2491,0.0459,0.295,0.179302,39.646,-424.209731,-424.19852,-424.197576,-424.247285,9
53504,CC#CCC(C)C1CC1,0.0922,95.39,-0.2388,0.0635,0.3023,0.203602,39.07,-351.128535,-351.117552,-351.116608,-351.166161,9
53505,CC#CCC(C)C1CO1,1.8019,88.09,-0.2432,0.0595,0.3027,0.179951,37.13,-387.049518,-387.03884,-387.037896,-387.087708,9
53506,CC#CCC(C)N1CC1,1.0959,91.38,-0.2284,0.0609,0.2892,0.191671,38.122,-367.163562,-367.15274,-367.151796,-367.201975,9
53507,CC#CCC(O)C1CC1,1.3055,88.41,-0.2371,0.0576,0.2947,0.179791,38.006,-387.051839,-387.04095,-387.040006,-387.089685,9
53508,CC#CCC(O)C1CN1,3.0445,84.73,-0.2374,0.0442,0.2816,0.169572,36.314,-403.09738,-403.087065,-403.086121,-403.134182,9
53509,CC#CCC(O)C1CO1,1.3961,81.06,-0.2395,0.0592,0.2987,0.156514,35.596,-422.976982,-422.966686,-422.965742,-423.014906,9
53510,CC#CCC(C)CC#C,0.7578,94.35,-0.2441,0.0421,0.2862,0.17853,39.683,-349.90872,-349.89734,-349.896396,-349.947278,9
53511,CC#CCC(C)CC#N,4.1487,89.07,-0.2543,0.0247,0.279,0.168383,37.531,-366.017455,-366.006467,-366.005523,-366.055683,9
53512,CC#CCC(O)CC#C,1.5937,87.5,-0.242,0.0367,0.2787,0.154706,38.618,-385.830731,-385.8195,-385.818555,-385.868805,9
53513,CC#CCC(O)CC#N,5.0495,82.33,-0.2558,0.0192,0.275,0.144542,36.46,-401.938926,-401.928081,-401.927137,-401.977036,9
53514,CC#CCN(C)CC#N,4.4142,86.5,-0.2389,0.0122,0.251,0.156601,36.464,-382.040439,-382.029665,-382.028721,-382.078154,9
53515,CC#CCC(C)CC=O,2.9316,89.33,-0.246,-0.0222,0.2237,0.178355,38.481,-387.085956,-387.074539,-387.073595,-387.125205,9
53516,CC#CCC(C)NC=O,3.8838,85.47,-0.2462,0.0296,0.2758,0.16852,37.562,-403.160538,-403.149568,-403.148624,-403.198464,9
53517,CC#CCC(C)OC=N,3.4941,86.01,-0.2443,0.0314,0.2756,0.167592,37.639,-403.130718,-403.119581,-403.118637,-403.169986,9
53518,CC#CCC(C)OC=O,3.9146,81.33,-0.2553,0.0145,0.2698,0.155462,36.606,-423.035023,-423.024146,-423.023201,-423.072905,9
53519,CC#CCC(O)CC=O,3.4587,82.36,-0.2424,-0.0223,0.2201,0.154647,37.435,-423.009331,-422.998097,-422.997153,-423.048177,9
53520,CC#CCN(C)CC=O,3.1856,86.4,-0.2289,-0.0262,0.2027,0.166658,37.437,-403.112966,-403.101811,-403.100867,-403.151649,9
53521,CC#CCC(C=O)C#C,2.1664,84.92,-0.2477,-0.0318,0.216,0.131139,35.975,-384.639615,-384.628876,-384.627932,-384.677758,9
53522,CC#CCC(C=O)C#N,2.7426,78.45,-0.2596,-0.0551,0.2046,0.120819,33.833,-400.746015,-400.735707,-400.734763,-400.783769,9
53523,CC#CCC(C=O)C=O,2.4961,78.96,-0.2549,-0.0522,0.2027,0.131085,34.714,-421.819906,-421.809276,-421.808332,-421.858413,9
53524,CC#CCN(C=N)C=O,5.6346,81.14,-0.242,-0.0192,0.2228,0.133506,34.209,-417.994268,-417.983874,-417.98293,-418.03233,9
53525,CC#CCN(C=O)C=O,5.9435,76.09,-0.2527,-0.0382,0.2145,0.120938,33.338,-437.894031,-437.88376,-437.882816,-437.932649,9
53526,CC#CCC1(C)CC1C,0.0638,95.34,-0.2397,0.0633,0.303,0.202882,40.043,-351.130916,-351.119708,-351.118764,-351.16852,9
53527,CC#CCC1(C)CC1O,1.4142,87.74,-0.2369,0.0653,0.3022,0.179275,38.791,-387.054718,-387.043825,-387.042881,-387.091944,9
53528,CC#CCC1(C)CN1C,1.091,91.4,-0.2203,0.0562,0.2765,0.190954,39.148,-367.164869,-367.153821,-367.152876,-367.202399,9
53529,CC#CCC1(C)NC1C,1.3845,92.04,-0.2336,0.0635,0.2972,0.191469,39.26,-367.176102,-367.164996,-367.164051,-367.213731,9
53530,CC#CCC1(C)OC1C,1.5816,88.34,-0.2425,0.0585,0.301,0.178491,38.662,-387.061217,-387.050106,-387.049161,-387.100513,9
53531,CC#CCC1(O)CC1C,1.5059,88.27,-0.2409,0.0523,0.2932,0.179354,38.71,-387.057951,-387.047168,-387.046224,-387.094651,9
53532,CC#CCC1(O)CC1O,1.9808,80.8,-0.2401,0.0535,0.2936,0.155703,37.485,-422.980649,-422.970144,-422.9692,-423.017319,9
53533,CC#CCC1(CCC1)C,0.2251,94.43,-0.2409,0.0573,0.2982,0.20395,38.406,-351.132246,-351.121668,-351.120724,-351.169018,9
53534,CC#CCC1(C)CCO1,1.3585,87.58,-0.233,0.0544,0.2875,0.179867,36.848,-387.058245,-387.047754,-387.04681,-387.095599,9
53535,CC#CCC1(COC1)C,2.0243,86.9,-0.2421,0.0502,0.2923,0.180215,36.552,-387.051247,-387.04079,-387.039846,-387.088641,9
53536,CC#CCC1(CCC1)O,1.6594,87.49,-0.244,0.0472,0.2913,0.180508,37.046,-387.06353,-387.053333,-387.052389,-387.099935,9
53537,CC#CCC1(COC1)O,2.8882,80.08,-0.2451,0.0391,0.2842,0.156752,35.195,-422.980399,-422.970385,-422.969441,-423.016937,9
53538,CC#CCC1(CC1)C#C,0.6477,90.05,-0.2412,0.0487,0.2898,0.155957,36.847,-348.686385,-348.676037,-348.675092,-348.723599,9
53539,CC#CCC1(CC1)C#N,3.9462,84.86,-0.2543,0.0321,0.2864,0.145899,34.608,-364.794609,-364.784673,-364.783729,-364.831269,9
53540,CC#CCC1(CN1)C#C,1.707,86.55,-0.2458,0.0372,0.283,0.144665,35.825,-364.723862,-364.713697,-364.712753,-364.760982,9
53541,CC#CCC1(CN1)C#N,4.7034,81.44,-0.2609,0.0189,0.2798,0.134515,33.679,-380.830507,-380.820745,-380.819801,-380.867013,9
53542,CC#CCC1(CO1)C#C,1.4973,82.71,-0.2462,0.0238,0.27,0.131796,35.131,-384.605951,-384.595876,-384.594932,-384.642645,9
53543,CC#CCC1(CO1)C#N,3.4443,77.88,-0.2588,0.0024,0.2612,0.121422,33.084,-400.710787,-400.701019,-400.700075,-400.748233,9
53544,CC#CCC1(CC1)C=O,2.8132,85.08,-0.2406,-0.0153,0.2254,0.156298,35.431,-385.86965,-385.859463,-385.858519,-385.906817,9
53545,CC#CCC1(CN1)C=O,2.856,81.28,-0.2454,-0.0246,0.2209,0.14491,34.575,-401.908189,-401.898089,-401.897145,-401.945979,9
53546,CC#CCC1(CO1)C=O,1.8157,77.76,-0.2467,-0.0369,0.2098,0.13199,33.911,-421.787986,-421.777992,-421.777047,-421.825016,9
53547,CC#CCC12CC(C1)C2,0.2327,91.65,-0.2407,0.0618,0.3025,0.182232,34.005,-349.887599,-349.878333,-349.877389,-349.923908,9
53548,CC#CCC12CC(C1)O2,2.1347,83.83,-0.2342,0.0531,0.2873,0.15745,33.114,-385.801557,-385.792354,-385.79141,-385.838303,9
53549,CC#CCC12CN(C1)C2,1.8976,87.74,-0.2225,0.0549,0.2775,0.170728,33.153,-365.910883,-365.901719,-365.900775,-365.94745,9
53550,CC#CCC12CC1CC2,0.1464,91.53,-0.2366,0.0595,0.2961,0.181628,35.027,-349.906787,-349.897118,-349.896174,-349.943177,9
53551,CC#CCC12CC1CO2,1.9296,83.51,-0.2306,0.0548,0.2854,0.157512,33.519,-385.824302,-385.814911,-385.813967,-385.860647,9
53552,CC#CCC12CC1OC2,1.9004,83.8,-0.2298,0.0518,0.2817,0.15747,33.502,-385.81959,-385.810144,-385.8092,-385.856235,9
53553,CC#CCC12CCC1N2,1.4769,87.87,-0.2383,0.0587,0.297,0.170321,34.134,-365.951153,-365.941625,-365.940681,-365.987983,9
53554,CC#CCC12CCC1O2,1.6845,84.21,-0.2444,0.0543,0.2987,0.157229,33.684,-385.831869,-385.822376,-385.821432,-385.868756,9
53555,CC#CCC1=CCCC1,0.2603,93.81,-0.2291,0.029,0.2581,0.182182,35.053,-349.95336,-349.943444,-349.9425,-349.990471,9
53556,CC#CCC1=CCOC1,1.7468,86.82,-0.2274,0.0181,0.2455,0.15797,33.474,-385.86949,-385.859717,-385.858773,-385.906741,9
53557,CC#CCC1=NCCO1,1.4841,81.65,-0.2432,0.0242,0.2673,0.14718,32.325,-401.945406,-401.935791,-401.934847,-401.983123,9
53558,CC#CCC1C(C)C1C,0.1755,94.94,-0.2377,0.065,0.3027,0.203256,39.739,-351.126449,-351.115081,-351.114137,-351.164913,9
53559,CC#CCC1C(C)C1O,1.5631,87.61,-0.2452,0.0573,0.3025,0.180207,37.985,-387.052545,-387.041817,-387.040873,-387.08947,9
53560,CC#CCC1C(C)N1C,1.3291,91.82,-0.213,0.0592,0.2723,0.191228,38.926,-367.158814,-367.147531,-367.146587,-367.197912,9
53561,CC#CCC1C(O)C1O,2.183,80.56,-0.2281,0.0504,0.2785,0.156533,36.575,-422.972616,-422.962158,-422.961213,-423.010741,9
53562,CC#CCN1C(C)C1C,1.2686,91.88,-0.2141,0.0574,0.2715,0.191058,38.995,-367.15887,-367.147645,-367.146701,-367.197082,9
53563,CC#CCC1C2CC1C2,0.1427,92.13,-0.2397,0.0646,0.3043,0.182609,33.587,-349.880249,-349.871081,-349.870137,-349.916665,9
53564,CC#CCC1C2CC1O2,1.9068,84.3,-0.233,0.0577,0.2907,0.15796,32.611,-385.791353,-385.782299,-385.781354,-385.827272,9
53565,CC#CCC1C2CN1C2,1.8249,88.58,-0.2283,0.0572,0.2855,0.171008,32.8,-365.904782,-365.89572,-365.894776,-365.941098,9
53566,CC#CCN1C2CC1C2,1.0336,89.28,-0.2148,0.0554,0.2702,0.170174,33.117,-365.904084,-365.895006,-365.894062,-365.940352,9
53567,CC#CCC1C2CCC12,0.3398,91.2,-0.2343,0.0672,0.3014,0.182112,34.579,-349.901726,-349.892186,-349.891242,-349.938072,9
53568,CC#CCC1C2COC12,1.5932,84.37,-0.2345,0.0636,0.2981,0.158088,32.949,-385.816966,-385.80769,-385.806746,-385.853187,9
53569,CC#CCN1C2CCC12,1.1015,87.96,-0.231,0.0559,0.2869,0.169994,33.727,-365.935224,-365.925829,-365.924885,-365.972165,9
53570,CC#CCC1CC(=N)O1,2.8545,83.13,-0.2503,0.0276,0.2779,0.146125,33.392,-401.929328,-401.919737,-401.918793,-401.965869,9
53571,CC#CCC1CC(=O)C1,2.977,85.2,-0.2403,-0.0188,0.2215,0.156384,34.791,-385.879893,-385.869885,-385.868941,-385.917658,9
53572,CC#CCC1CC(=O)N1,4.0027,82.16,-0.2467,0.0361,0.2828,0.146141,33.904,-401.953002,-401.943212,-401.942267,-401.990113,9
53573,CC#CCC1CC(=O)O1,4.0571,78.01,-0.2549,0.0101,0.265,0.134107,32.38,-421.833992,-421.824577,-421.823633,-421.870387,9
53574,CC#CCN1CC(=O)C1,2.8482,82.52,-0.2325,-0.0241,0.2084,0.144678,33.667,-401.90879,-401.89903,-401.898086,-401.945584,9
53575,CC#CCC1CC(C)C1,0.2617,95.59,-0.2383,0.0629,0.3012,0.20411,38.092,-351.133401,-351.122713,-351.121769,-351.17124,9
53576,CC#CCC1CC(C)O1,1.3644,88.7,-0.2337,0.0591,0.2928,0.180146,36.486,-387.060014,-387.049544,-387.0486,-387.098041,9
53577,CC#CCC1CC(O)C1,1.3482,88.25,-0.2389,0.0593,0.2982,0.180623,36.888,-387.057676,-387.047254,-387.04631,-387.095435,9
53578,CC#CCN1CC(C1)O,1.6654,85.08,-0.2226,0.0463,0.2689,0.168965,35.618,-403.089513,-403.079335,-403.078391,-403.127175,9
53579,CC#CCC1CC1(C)C,0.1178,96.18,-0.2372,0.064,0.3013,0.202774,40.057,-351.13095,-351.119717,-351.118773,-351.168926,9
53580,CC#CCC1CC1(C)O,1.3128,88.72,-0.2384,0.0599,0.2983,0.17892,38.97,-387.055681,-387.044675,-387.043731,-387.094808,9
53581,CC#CCC1NC1(C)C,1.4679,92.84,-0.2312,0.0643,0.2955,0.191428,39.253,-367.176235,-367.165119,-367.164175,-367.214045,9
53582,CC#CCC1OC1(C)C,1.6155,89.09,-0.2418,0.059,0.3008,0.178393,38.689,-387.06133,-387.050195,-387.049251,-387.099665,9
53583,CC#CCN1CC1(C)C,1.5784,91.78,-0.2196,0.0478,0.2674,0.190869,39.229,-367.164472,-367.153445,-367.152501,-367.201859,9
53584,CC#CCC1CC1C#C,0.9273,91.92,-0.2373,0.0435,0.2808,0.156392,36.393,-348.687557,-348.677239,-348.676295,-348.725038,9
53585,CC#CCC1CC1C#N,4.3959,86.29,-0.2522,0.0246,0.2768,0.146232,34.205,-364.79558,-364.785658,-364.784713,-364.832651,9
53586,CC#CCC1NC1C#C,1.6686,88.64,-0.2374,0.0338,0.2712,0.144978,35.47,-364.726269,-364.716088,-364.715144,-364.764321,9
53587,CC#CCC1NC1C#N,4.9146,83.16,-0.2527,0.0124,0.2651,0.134683,33.399,-380.832451,-380.822634,-380.82169,-380.869993,9
53588,CC#CCC1OC1C#C,1.5898,84.78,-0.2466,0.0167,0.2632,0.132128,34.707,-384.607941,-384.597863,-384.596919,-384.645505,9
53589,CC#CCC1OC1C#N,3.8936,79.38,-0.258,-0.0067,0.2513,0.121744,32.685,-400.711948,-400.702214,-400.70127,-400.749413,9
53590,CC#CCN1CC1C#C,1.4735,85.79,-0.2277,0.0308,0.2585,0.14448,35.476,-364.715158,-364.705073,-364.704129,-364.751481,9
53591,CC#CCN1CC1C#N,2.7944,80.69,-0.2524,0.0111,0.2634,0.134275,33.34,-380.822378,-380.812704,-380.811759,-380.85825,9
53592,CC#CCC1CC1C=O,3.5524,87.43,-0.2468,-0.0201,0.2267,0.156564,35.157,-385.866124,-385.855849,-385.854905,-385.905381,9
53593,CC#CCC1CN1C=O,3.6469,82.32,-0.2467,0.0032,0.2499,0.145366,33.923,-401.9184,-401.908405,-401.907461,-401.955675,9
53594,CC#CCC1NC1C=O,3.4437,83.82,-0.2494,-0.0301,0.2193,0.145104,34.38,-401.90607,-401.895953,-401.895009,-401.943474,9
53595,CC#CCC1OC1C=O,2.913,80.18,-0.2559,-0.0443,0.2116,0.13209,33.675,-421.786056,-421.77599,-421.775046,-421.824164,9
53596,CC#CCN1CC1C=O,3.4242,82.69,-0.2369,-0.0266,0.2104,0.144695,34.317,-401.894642,-401.884637,-401.883692,-401.931281,9
53597,CC#CCC1CC2CC12,0.3639,91.2,-0.2352,0.0652,0.3004,0.181882,34.697,-349.904062,-349.89448,-349.893536,-349.940971,9
53598,CC#CCC1CC2OC12,1.887,83.76,-0.2379,0.0619,0.2999,0.157595,33.184,-385.827423,-385.818041,-385.817097,-385.865317,9
53599,CC#CCC1OC2CC12,1.853,83.59,-0.2353,0.0546,0.2899,0.157721,33.19,-385.822342,-385.81306,-385.812115,-385.859017,9
53600,CC#CCC1CC=CC1,0.2687,92.41,-0.2321,0.0306,0.2627,0.182363,34.739,-349.94944,-349.939768,-349.938824,-349.985735,9
53601,CC#CCC1CN=CO1,1.9254,81.05,-0.2426,0.0236,0.2662,0.1473,32.018,-401.941894,-401.932516,-401.931572,-401.979301,9
53602,CC#CCC1CCC1=O,2.4261,85.3,-0.2309,-0.0178,0.2131,0.156711,34.66,-385.878119,-385.868076,-385.867132,-385.915511,9
53603,CC#CCC1CNC1=O,3.1973,81.64,-0.2361,0.0352,0.2713,0.146297,33.813,-401.947533,-401.937613,-401.936669,-401.98458,9
53604,CC#CCC1COC1=N,2.2005,81.66,-0.2435,0.0257,0.2692,0.146371,33.246,-401.923113,-401.913449,-401.912505,-401.959811,9
53605,CC#CCC1COC1=O,3.7451,76.85,-0.2499,0.0082,0.2582,0.134449,32.186,-421.828148,-421.818656,-421.817712,-421.864781,9
53606,CC#CCC1NCC1=O,2.7954,82.49,-0.2373,-0.028,0.2093,0.145529,33.814,-401.917201,-401.907337,-401.906393,-401.955143,9
53607,CC#CCC1OCC1=O,1.2941,79.06,-0.245,-0.0367,0.2083,0.132795,32.916,-421.796023,-421.786283,-421.785339,-421.833066,9
53608,CC#CCN1CCC1=O,3.8721,82.8,-0.2437,0.0307,0.2744,0.146361,33.277,-401.946498,-401.936657,-401.935712,-401.983894,9
53609,CC#CCC1CCC1C,0.1853,95.09,-0.2387,0.0643,0.3029,0.204322,38.033,-351.129916,-351.11927,-351.118326,-351.167388,9
53610,CC#CCC1CCC1O,1.4194,87.71,-0.2365,0.0651,0.3016,0.180724,36.867,-387.056193,-387.045744,-387.044799,-387.093679,9
53611,CC#CCC1COC1C,1.7749,87.73,-0.2386,0.0571,0.2957,0.180431,36.322,-387.053747,-387.04322,-387.042275,-387.091906,9
53612,CC#CCC1OCC1C,1.6312,88.3,-0.2331,0.061,0.2941,0.180436,36.296,-387.052186,-387.041611,-387.040667,-387.091288,9
53613,CC#CCC1OCC1O,2.3146,81.09,-0.2326,0.0563,0.2889,0.156581,35.247,-422.976498,-422.966096,-422.965151,-423.014754,9
53614,CC#CCC1CCC=C1,0.1803,93.77,-0.2321,0.0286,0.2608,0.182324,34.847,-349.949822,-349.940057,-349.939113,-349.98638,9
53615,CC#CCC1COC=N1,1.2994,81.6,-0.2384,0.0211,0.2595,0.147386,32.037,-401.93913,-401.929735,-401.92879,-401.97598,9
53616,CC#CCC1OCC=C1,1.3315,86.88,-0.2262,0.0135,0.2398,0.157827,33.419,-385.869204,-385.859573,-385.858629,-385.906183,9
53617,CC#CCC1CCCC1,0.1915,94.34,-0.2391,0.0617,0.3009,0.205956,36.496,-351.15681,-351.14642,-351.145476,-351.195542,9
53618,CC#CCC1CCCO1,1.4445,88.13,-0.2315,0.0632,0.2947,0.181898,34.915,-387.078838,-387.068745,-387.0678,-387.117044,9
53619,CC#CCC1CCOC1,1.5995,87.32,-0.2393,0.0563,0.2956,0.182083,34.831,-387.075503,-387.065326,-387.064382,-387.113923,9
53620,CC#CCC1COCO1,1.2332,80.35,-0.2409,0.0572,0.2981,0.1583,33.087,-423.000309,-422.990568,-422.989624,-423.037863,9
53621,CC#CCC1OCCO1,1.1284,80.82,-0.2392,0.0614,0.3006,0.158129,33.191,-423.004534,-422.994682,-422.993738,-423.042345,9
53622,CC#CCN=C(C#N)N,5.5422,81.76,-0.2588,-0.0408,0.218,0.122527,34.621,-396.914527,-396.904383,-396.903439,-396.951089,9
53623,CC#CCN=C(C=O)N,3.0888,81.32,-0.2466,-0.0615,0.1851,0.133679,35.012,-417.997556,-417.987356,-417.986412,-418.034174,9
53624,CC#CCN=C1CCO1,2.2381,84.99,-0.2339,0.0252,0.2591,0.14605,33.175,-401.914882,-401.905033,-401.904089,-401.953815,9
53625,CC#CCN=CNC=O,1.2451,83.19,-0.2462,-0.0184,0.2278,0.133989,34.085,-418.011847,-418.001589,-418.000645,-418.050465,9
53626,CC#CCN=COC=O,4.4759,78.04,-0.2627,-0.0261,0.2367,0.120795,33.344,-437.878744,-437.868457,-437.867513,-437.916765,9
53627,CC#CCCC#CC#C,1.3989,102.42,-0.241,-0.0132,0.2278,0.132265,36.308,-347.483246,-347.472524,-347.47158,-347.521625,9
53628,CC#CCCC#CC#N,5.6856,94.81,-0.2621,-0.0407,0.2215,0.122158,33.961,-363.583821,-363.573509,-363.572565,-363.622101,9
53629,CC#CCCC#CC=O,4.1729,91.48,-0.257,-0.0601,0.1969,0.132121,35.047,-384.649171,-384.638203,-384.637259,-384.68923,9
53630,CC#CCCC(=O)C#C,2.8899,85.46,-0.2458,-0.0592,0.1866,0.131438,35.787,-384.649635,-384.638923,-384.637979,-384.688098,9
53631,CC#CCCC(=O)C#N,3.798,79.97,-0.2586,-0.0886,0.1701,0.120837,33.975,-400.74952,-400.73913,-400.738186,-400.787638,9
53632,CC#CCNC(=N)C#N,3.7179,82.78,-0.2513,-0.0408,0.2105,0.122245,34.653,-396.917638,-396.906981,-396.906036,-396.957107,9
53633,CC#CCNC(=O)C#C,4.05,83.28,-0.2504,-0.0266,0.2238,0.120996,35.112,-400.714743,-400.704219,-400.703274,-400.753595,9
53634,CC#CCOC(=N)C#C,1.0295,84.34,-0.2525,-0.0285,0.224,0.120816,34.61,-400.688207,-400.677987,-400.677042,-400.725461,9
53635,CC#CCOC(=N)C#N,3.4121,79.02,-0.2651,-0.0549,0.2103,0.110276,32.719,-416.7891,-416.779191,-416.778247,-416.826273,9
53636,CC#CCOC(=O)C#C,2.4858,79.52,-0.2598,-0.0427,0.2171,0.108508,33.645,-420.588288,-420.578135,-420.577191,-420.625858,9
53637,CC#CCOC(=O)C#N,4.9524,74.29,-0.2737,-0.0702,0.2036,0.097917,31.835,-436.687273,-436.677416,-436.676472,-436.724848,9
53638,CC#CCCC(=O)C=O,1.1821,78.88,-0.2453,-0.0976,0.1477,0.131434,34.747,-421.825244,-421.814592,-421.813648,-421.864248,9
53639,CC#CCNC(=N)C=O,4.2735,82.25,-0.2395,-0.0688,0.1707,0.133038,35.186,-417.991687,-417.980997,-417.980052,-418.030594,9
53640,CC#CCNC(=O)C=O,2.7018,76.82,-0.2501,-0.0774,0.1728,0.121465,33.688,-437.89569,-437.885405,-437.884461,-437.934403,9
53641,CC#CCOC(=N)C=O,2.9847,77.92,-0.2601,-0.077,0.1831,0.120983,33.411,-437.867438,-437.857277,-437.856332,-437.905352,9
53642,CC#CCOC(=O)C=O,2.2654,71.67,-0.2619,-0.0848,0.1771,0.108615,32.572,-457.762595,-457.752473,-457.751529,-457.801311,9
53643,CC#CCCC(C)(C)C,0.1612,98.93,-0.2385,0.0635,0.302,0.225198,43.204,-352.350493,-352.338386,-352.337442,-352.389551,9
53644,CC#CCCC(C)(C)O,1.4106,91.77,-0.2369,0.0617,0.2986,0.201531,42.093,-388.281004,-388.269146,-388.268202,-388.31954,9
53645,CC#CCOC(C)(C)C,0.7959,92.47,-0.2372,0.0466,0.2838,0.20063,41.946,-388.267959,-388.25595,-388.255005,-388.307547,9
53646,CC#CCCC(C)C#C,0.6023,94.81,-0.242,0.0477,0.2898,0.17871,39.682,-349.906572,-349.895111,-349.894166,-349.945533,9
53647,CC#CCCC(C)C#N,4.0448,89.44,-0.2527,0.031,0.2837,0.168528,37.57,-366.015316,-366.004213,-366.003269,-366.054124,9
53648,CC#CCCC(N)C#N,4.7838,85.9,-0.2526,0.0205,0.2732,0.157538,37.172,-382.055364,-382.044406,-382.043462,-382.093824,9
53649,CC#CCCC(O)C#C,1.4417,87.55,-0.2414,0.03,0.2714,0.155132,38.385,-385.830409,-385.819226,-385.818282,-385.869266,9
53650,CC#CCCC(O)C#N,3.4332,82.3,-0.253,0.009,0.262,0.144842,36.312,-401.936433,-401.925632,-401.924688,-401.97503,9
53651,CC#CCNC(C)C#N,5.0803,85.07,-0.2436,0.0201,0.2637,0.157115,37.032,-382.048242,-382.037345,-382.036401,-382.086776,9
53652,CC#CCOC(C)C#C,1.1828,88.66,-0.2447,0.0239,0.2686,0.154199,38.149,-385.816362,-385.805125,-385.80418,-385.855172,9
53653,CC#CCOC(C)C#N,4.6641,83.46,-0.257,0.0058,0.2628,0.143862,36.141,-401.922927,-401.91202,-401.911075,-401.961614,9
53654,CC#CCCC(C)C=O,2.7527,89.82,-0.2428,-0.0211,0.2217,0.178543,38.557,-387.084423,-387.072867,-387.071923,-387.124435,9
53655,CC#CCCC(O)C=O,2.2653,83.11,-0.2453,-0.0401,0.2051,0.155579,36.59,-423.014934,-423.004134,-423.00319,-423.053154,9
53656,CC#CCCN(C)C=O,3.9794,87.36,-0.2395,0.0279,0.2674,0.168464,37.052,-403.153329,-403.142171,-403.141226,-403.192643,9
53657,CC#CCNC(C)C=O,3.1596,84.78,-0.2307,-0.0204,0.2102,0.167368,37.845,-403.122166,-403.110925,-403.109981,-403.161289,9
53658,CC#CCOC(C)C=O,3.0834,82.76,-0.2508,-0.0284,0.2224,0.153992,37.064,-422.999015,-422.987738,-422.986794,-423.038547,9
53659,CC#CCCC1(CC1)C,0.1329,95.78,-0.2376,0.065,0.3026,0.203371,39.328,-351.129857,-351.1188,-351.117856,-351.168286,9
53660,CC#CCCC1(C)CO1,1.8033,88.42,-0.2414,0.0615,0.3029,0.179333,37.714,-387.055948,-387.045086,-387.044142,-387.094048,9
53661,CC#CCCC1(CC1)O,1.2968,88.5,-0.2406,0.0574,0.2979,0.179607,38.23,-387.054659,-387.043873,-387.042929,-387.092262,9
53662,CC#CCOC1(CC1)C,0.8507,89.19,-0.2407,0.0446,0.2852,0.178936,37.942,-387.043887,-387.033102,-387.032158,-387.081617,9
53663,CC#CCCC1CC1C,0.2464,96.02,-0.2378,0.065,0.3028,0.203626,39.038,-351.128178,-351.117016,-351.116072,-351.16698,9
53664,CC#CCCC1CC1O,1.3487,88.76,-0.2366,0.0657,0.3022,0.179974,37.774,-387.050729,-387.039868,-387.038923,-387.0896,9
53665,CC#CCCC1CN1C,1.3365,92.56,-0.2233,0.0607,0.284,0.19194,38.001,-367.159229,-367.148325,-367.14738,-367.197508,9
53666,CC#CCCC1OC1C,1.8201,89.02,-0.2418,0.0626,0.3045,0.179495,37.448,-387.055925,-387.04497,-387.044026,-387.09488,9
53667,CC#CCCN1CC1C,1.3034,92.87,-0.2239,0.0641,0.2881,0.191783,38.092,-367.162983,-367.152,-367.151056,-367.201774,9
53668,CC#CCOC1CC1C,1.3907,87.29,-0.2402,0.041,0.2812,0.179547,37.388,-387.041158,-387.030401,-387.029456,-387.079186,9
53669,CC#CCOC1CC1O,2.8395,79.67,-0.2342,0.0307,0.265,0.155967,36.08,-422.962376,-422.951961,-422.951016,-423.000683,9
53670,CC#CCCC1CCC1,0.1339,96.05,-0.2384,0.0653,0.3037,0.204738,37.341,-351.129318,-351.118718,-351.117773,-351.167152,9
53671,CC#CCCC1CCO1,1.7203,88.73,-0.2374,0.0657,0.3031,0.180951,35.607,-387.053114,-387.042673,-387.041729,-387.091464,9
53672,CC#CCCC1COC1,1.9243,88.01,-0.2427,0.0576,0.3003,0.18092,35.506,-387.047052,-387.036542,-387.035598,-387.085851,9
53673,CC#CCNC1COC1,2.0298,82.93,-0.2277,0.0441,0.2719,0.169886,34.845,-403.085171,-403.075022,-403.074078,-403.122586,9
53674,CC#CCOC1CCC1,0.7905,89.7,-0.2398,0.0436,0.2834,0.18048,35.812,-387.045375,-387.035022,-387.034078,-387.083231,9
53675,CC#CCOC1COC1,2.4175,81.94,-0.2471,0.034,0.281,0.156613,34.019,-422.960822,-422.950618,-422.949674,-422.998922,9
53676,CC#CCCCC#CC,0.282,98.09,-0.2362,0.0499,0.2861,0.178941,39.2,-349.918304,-349.906338,-349.905394,-349.959929,9
53677,CC#CCOCC#CC,0.4424,92.16,-0.2427,0.0252,0.2679,0.154548,37.539,-385.82511,-385.81339,-385.812445,-385.866186,9
53678,CC#CCCCC(=O)C,2.3925,89.09,-0.2407,-0.0097,0.2311,0.178147,38.77,-387.098632,-387.086897,-387.085953,-387.139503,9
53679,CC#CCCCC(=O)N,3.2989,85.5,-0.24,0.0324,0.2725,0.168085,38.394,-403.169411,-403.157839,-403.156895,-403.209865,9
53680,CC#CCCNC(=O)C,3.3897,86.45,-0.2379,0.0322,0.27,0.167976,38.076,-403.16778,-403.156181,-403.155237,-403.208874,9
53681,CC#CCCNC(=O)N,3.5297,82.24,-0.2366,0.055,0.2916,0.157885,37.54,-419.228832,-419.217784,-419.216839,-419.267647,9
53682,CC#CCCOC(C)=N,1.0124,86.58,-0.2447,0.0334,0.2781,0.167984,37.456,-403.142539,-403.1313,-403.130356,-403.182023,9
53683,CC#CCCOC(=O)C,1.8015,82.17,-0.25,0.0164,0.2664,0.155482,36.624,-423.047186,-423.03591,-423.034965,-423.087418,9
53684,CC#CCCOC(=O)N,2.2327,78.17,-0.2483,0.0545,0.3028,0.14532,36.209,-439.111139,-439.100261,-439.099317,-439.150436,9
53685,CC#CC[NH2+]CC([O-])=O,5.6901,78.08,-0.2497,0.0164,0.2661,0.146065,34.674,-439.087037,-439.076758,-439.075814,-439.125331,9
53686,CC#CCOCC(=O)C,2.0883,79.15,-0.2319,-0.0091,0.2228,0.154644,36.953,-423.007657,-422.996541,-422.995597,-423.046514,9
53687,CC#CCOCC(=O)N,3.8061,79.52,-0.2445,0.0221,0.2666,0.14383,36.641,-439.073303,-439.062128,-439.061184,-439.113071,9
53688,CC#CCCCC(C)C,0.1977,99.42,-0.2393,0.0646,0.3039,0.225866,42.211,-352.350885,-352.338696,-352.337752,-352.390938,9
53689,CC#CCCCC(C)O,1.2848,92.25,-0.2389,0.0634,0.3024,0.202331,41.027,-388.277492,-388.265582,-388.264638,-388.317214,9
53690,CC#CCCOC(C)C,1.1103,92.77,-0.242,0.0624,0.3044,0.201765,40.713,-388.272852,-388.26086,-388.259916,-388.313166,9
53691,CC#CCOCC(C)C,0.7066,93.03,-0.2418,0.0424,0.2842,0.201709,40.559,-388.2653,-388.253362,-388.252418,-388.30501,9
53692,CC#CCOCC(C)O,2.3263,85.23,-0.25,0.0327,0.2827,0.178793,38.943,-424.191805,-424.180363,-424.179418,-424.230865,9
53693,CC#CCCCC1CC1,0.1844,96.12,-0.2387,0.0646,0.3034,0.204086,38.369,-351.126765,-351.115777,-351.114833,-351.165323,9
53694,CC#CCCCC1CO1,1.6011,89.08,-0.2416,0.0613,0.3028,0.180037,36.647,-387.049544,-387.038756,-387.037811,-387.088529,9
53695,CC#CCCCN1CC1,0.9671,93.06,-0.2314,0.064,0.2954,0.192251,37.314,-367.160259,-367.149422,-367.148478,-367.19897,9
53696,CC#CCCOC1CC1,1.1336,89.26,-0.2425,0.061,0.3035,0.179858,36.866,-387.044185,-387.033441,-387.032497,-387.082823,9
53697,CC#CCOCC1CC1,0.6667,90.02,-0.2409,0.0427,0.2835,0.179836,36.695,-387.03884,-387.028052,-387.027107,-387.077985,9
53698,CC#CCOCC1CN1,2.3244,86.62,-0.2445,0.0374,0.2819,0.168645,35.684,-403.078049,-403.067444,-403.0665,-403.116542,9
53699,CC#CCOCC1CO1,2.2108,83.02,-0.2453,0.0374,0.2826,0.155747,34.989,-422.959279,-422.948739,-422.947795,-422.997878,9
53700,CC#CCCCCC#C,0.8247,95.25,-0.243,0.0558,0.2988,0.178901,39.085,-349.907567,-349.896058,-349.895114,-349.947461,9
53701,CC#CCCCCC#N,4.2947,90.01,-0.2505,0.0355,0.2859,0.168767,36.939,-366.016319,-366.005216,-366.004272,-366.05549,9
53702,CC#CCCNCC#N,4.4268,86.89,-0.2489,0.0206,0.2695,0.157487,36.135,-382.048843,-382.037894,-382.03695,-382.088111,9
53703,CC#CCCOCC#C,1.4153,88.56,-0.2464,0.0314,0.2778,0.154895,37.32,-385.818974,-385.807756,-385.806811,-385.858288,9
53704,CC#CCCOCC#N,4.8262,83.36,-0.2549,0.0083,0.2632,0.144605,35.258,-401.924747,-401.913875,-401.912931,-401.965484,9
53705,CC#CCNCCC#N,4.1681,84.97,-0.2431,0.0366,0.2797,0.157935,36.022,-382.05197,-382.041174,-382.040229,-382.091103,9
53706,CC#CCOCCC#C,1.1894,88.77,-0.2463,0.0366,0.2829,0.154901,37.334,-385.819792,-385.808582,-385.807638,-385.858913,9
53707,CC#CCOCCC#N,4.3853,83.69,-0.2555,0.0243,0.2799,0.144641,35.264,-401.927746,-401.916902,-401.915958,-401.9666,9
53708,CC#CCCCCC=O,2.8286,90.36,-0.2441,-0.0209,0.2232,0.178979,37.812,-387.084918,-387.073484,-387.07254,-387.124528,9
53709,CC#CCCCNC=O,3.7144,86.78,-0.2431,0.0305,0.2736,0.16896,36.929,-403.157122,-403.145973,-403.145029,-403.197169,9
53710,CC#CCCCOC=N,3.2959,88.4,-0.2479,0.0219,0.2698,0.168004,36.937,-403.124642,-403.113213,-403.112269,-403.166415,9
53711,CC#CCCCOC=O,4.122,83.09,-0.2526,0.0074,0.2599,0.156091,35.793,-423.028324,-423.017344,-423.0164,-423.068306,9
53712,CC#CCCOCC=O,3.0354,82.78,-0.251,-0.029,0.222,0.154498,36.343,-423.000015,-422.988679,-422.987735,-423.040469,9
53713,CC#CCOCCC=O,3.1552,83.98,-0.2503,-0.0265,0.2238,0.154652,36.184,-422.995926,-422.984687,-422.983743,-423.035845,9
53714,CC(=O)C#CC#CC#C,3.2311,112.77,-0.252,-0.0935,0.1585,0.085779,32.277,-382.234827,-382.225373,-382.224429,-382.270217,9
53715,CC(=O)C#CC#CC#N,3.9413,100.93,-0.2825,-0.1169,0.1657,0.07541,30.171,-398.330093,-398.320998,-398.320054,-398.365338,9
53716,C#CC#CC#CC(=O)N,3.7775,107.3,-0.2478,-0.0798,0.1681,0.075317,32.151,-398.304997,-398.295577,-398.294633,-398.340225,9
53717,C(#CC#N)C#CC(=O)N,5.3187,96.37,-0.2772,-0.1042,0.173,0.065129,29.929,-414.400682,-414.391742,-414.390798,-414.435484,9
53718,CC(=O)C#CC#CC=O,3.1164,95.63,-0.2767,-0.0997,0.1769,0.085343,31.349,-419.397297,-419.387564,-419.386619,-419.434032,9
53719,C(=O)C#CC#CC(=O)N,4.1603,91.25,-0.2717,-0.0976,0.1741,0.075005,31.138,-435.467491,-435.45786,-435.456915,-435.504073,9
53720,CC(=O)C#CC(=O)C#C,3.4922,80.4,-0.2779,-0.0971,0.1808,0.084635,32.103,-419.382896,-419.373215,-419.372271,-419.419455,9
53721,CC(=O)C#CC(=O)C#N,3.7533,74.59,-0.2949,-0.1255,0.1694,0.073926,30.366,-435.479548,-435.470149,-435.469205,-435.515981,9
53722,C#CC(=O)C#CC(=O)N,3.8279,76.65,-0.2766,-0.0956,0.181,0.07438,31.826,-435.453185,-435.443677,-435.442733,-435.489532,9
53723,C(#CC(=O)N)C(=O)C#N,5.0642,71.31,-0.2934,-0.1234,0.17,0.063667,30.089,-451.55021,-451.540983,-451.540039,-451.58643,9
53724,CC(=O)C#CC(=O)C=O,2.393,72.77,-0.2747,-0.1215,0.1532,0.08444,31.261,-456.558255,-456.548544,-456.547599,-456.595114,9
53725,C(=O)C(=O)C#CC(=O)N,4.8435,70.08,-0.27,-0.1224,0.1477,0.073957,31.054,-472.623782,-472.614192,-472.613248,-472.660676,9
53726,CC(=O)C#CC(C)(C)C,3.5664,91.08,-0.2513,-0.0432,0.2081,0.17793,39.958,-387.097433,-387.086036,-387.085092,-387.136745,9
53727,CC(=O)C#CC(C)(C)O,3.4148,83.89,-0.2552,-0.0461,0.209,0.15403,38.899,-423.020365,-423.009221,-423.008277,-423.0578,9
53728,CC(C)(C)C#CC(=O)N,3.9805,86.94,-0.2483,-0.0145,0.2338,0.167489,39.769,-403.167501,-403.156137,-403.155193,-403.206599,9
53729,CC(C)([NH3+])C#CC([O-])=O,5.3216,79.29,-0.2593,-0.0374,0.2219,0.144985,37.193,-439.085696,-439.075239,-439.074295,-439.122444,9
53730,CC(C)(C#CC(=O)N)O,3.4168,79.68,-0.2534,-0.017,0.2363,0.143506,38.743,-439.0908,-439.079611,-439.078667,-439.128578,9
53731,CC(=O)C#CC1(CC1)C,3.8044,90.6,-0.2488,-0.0414,0.2074,0.156188,36.05,-385.87772,-385.867483,-385.866539,-385.914317,9
53732,CC(=O)C#CC1(C)CN1,2.7158,87.34,-0.2509,-0.0515,0.1994,0.144847,35.162,-401.918009,-401.90789,-401.906946,-401.954637,9
53733,CC(=O)C#CC1(C)CO1,2.3265,82.04,-0.2606,-0.0553,0.2053,0.131848,34.47,-421.796922,-421.786889,-421.785945,-421.833684,9
53734,CC(=O)C#CC1(CC1)O,2.9255,83.61,-0.2552,-0.0477,0.2075,0.132404,34.813,-421.798598,-421.788711,-421.787767,-421.83475,9
53735,CC1(CC1)C#CC(=O)N,4.2476,85.84,-0.2479,-0.015,0.2328,0.145826,35.828,-401.946811,-401.936707,-401.935763,-401.983276,9
53736,CC1(CN1)C#CC(N)=O,3.4482,81.64,-0.2514,-0.0203,0.2311,0.134601,34.814,-417.984656,-417.974766,-417.973822,-418.020852,9
53737,CC1(CO1)C#CC(N)=O,2.3902,77.62,-0.2586,-0.0284,0.2301,0.121545,34.223,-437.867111,-437.857221,-437.856276,-437.903551,9
53738,C1CC1(C#CC(=O)N)O,3.0968,78.86,-0.252,-0.0219,0.2302,0.122246,34.462,-437.867977,-437.858338,-437.857394,-437.903724,9
53739,[NH3+]C1(CC1)C#CC([O-])=O,5.8698,78.33,-0.2455,-0.0349,0.2106,0.122887,33.516,-437.862624,-437.853194,-437.85225,-437.898297,9
53740,CC(=O)C#CC1CCC1,3.6634,89.54,-0.2505,-0.0443,0.2062,0.157706,33.979,-385.874903,-385.865161,-385.864217,-385.912232,9
53741,CC(=O)C#CC1CCO1,4.5443,81.56,-0.2575,-0.0518,0.2056,0.133589,32.3,-421.790776,-421.781159,-421.780214,-421.827872,9
53742,CC(=O)C#CC1COC1,2.8377,80.99,-0.2592,-0.0524,0.2068,0.133757,32.234,-421.790409,-421.780824,-421.77988,-421.827571,9
53743,C1CC(C1)C#CC(=O)N,3.9686,85.2,-0.247,-0.0169,0.2301,0.147262,33.796,-401.944943,-401.935237,-401.934293,-401.982253,9
53744,NC(=O)C#CC1CCO1,2.6935,77.12,-0.2566,-0.0227,0.2339,0.123118,32.129,-437.861985,-437.852345,-437.851401,-437.899361,9
53745,C1C(CO1)C#CC(=O)N,3.7573,76.78,-0.2559,-0.0242,0.2317,0.123187,32.081,-437.860705,-437.851035,-437.850091,-437.898812,9
53746,[O-]C(=O)C#CC1CC[NH2+]1,5.5635,77.34,-0.2498,-0.0386,0.2112,0.124339,30.87,-437.857734,-437.848897,-437.847952,-437.893434,9
53747,[O-]C(=O)C#CC1C[NH2+]C1,6.0153,76.8,-0.2439,-0.0387,0.2052,0.124602,30.663,-437.856228,-437.847426,-437.846482,-437.892123,9
53748,CC(=O)C#CCC1CC1,3.4455,87.71,-0.2516,-0.0433,0.2083,0.156749,35.054,-385.870558,-385.860447,-385.859503,-385.908078,9
53749,CC(=O)C#CCC1CN1,3.059,84.0,-0.2551,-0.0479,0.2071,0.145555,34.044,-401.909481,-401.899539,-401.898595,-401.946886,9
53750,CC(=O)C#CCC1CO1,3.8093,80.5,-0.2552,-0.0473,0.2078,0.132645,33.346,-421.791412,-421.781518,-421.780573,-421.829106,9
53751,CC(=O)C#CCN1CC1,2.3125,83.37,-0.2451,-0.0512,0.1939,0.145029,34.007,-401.902018,-401.892122,-401.891178,-401.939089,9
53752,C1CC1CC#CC(=O)N,3.8294,83.56,-0.2485,-0.0145,0.234,0.146322,34.86,-401.940573,-401.930494,-401.92955,-401.978359,9
53753,NC(=O)C#CCC1CN1,3.0563,79.78,-0.2524,-0.0195,0.2329,0.135156,33.839,-417.979859,-417.969952,-417.969007,-418.017148,9
53754,NC(=O)C#CCC1CO1,3.5329,76.4,-0.2522,-0.02,0.2322,0.122405,33.064,-437.86172,-437.851956,-437.851012,-437.899135,9
53755,C1CN1CC#CC(=O)N,3.2522,79.2,-0.2417,-0.022,0.2197,0.134514,33.843,-417.972195,-417.962209,-417.961265,-418.010003,9
53756,CC(=O)C#CCCC#C,3.0492,87.51,-0.2568,-0.0492,0.2075,0.131797,35.665,-384.651016,-384.640496,-384.639552,-384.688562,9
53757,CC(=O)C#CCCC#N,3.0137,81.81,-0.2673,-0.06,0.2073,0.121523,33.601,-400.757754,-400.747601,-400.746657,-400.795092,9
53758,C#CCCC#CC(=O)N,3.6902,83.29,-0.2536,-0.0205,0.2331,0.121167,35.522,-400.721382,-400.710698,-400.709754,-400.760387,9
53759,C(CC#N)C#CC(=O)N,4.3683,77.71,-0.2648,-0.0318,0.233,0.111086,33.41,-416.828196,-416.818049,-416.817105,-416.865626,9
53760,CC(=O)C#CCCC=O,2.9565,82.28,-0.2589,-0.0543,0.2046,0.1315,34.552,-421.827179,-421.816578,-421.815633,-421.866295,9
53761,CC(=O)C#CCNC=O,2.4071,78.91,-0.2611,-0.0563,0.2048,0.121413,33.63,-437.897247,-437.887001,-437.886057,-437.935498,9
53762,CC(=O)C#CCOC=N,4.6175,78.71,-0.2679,-0.0612,0.2067,0.120773,33.534,-437.861779,-437.851523,-437.850579,-437.899858,9
53763,CC(=O)C#CCOC=O,5.7306,74.23,-0.2715,-0.0651,0.2064,0.10849,32.542,-457.764125,-457.754048,-457.753104,-457.802292,9
53764,C(CC#CC(=O)N)C=O,3.8302,78.11,-0.2555,-0.0365,0.219,0.121048,34.368,-437.897494,-437.886886,-437.885941,-437.936696,9
53765,C(C#CC(=O)N)NC=O,2.601,74.68,-0.2573,-0.028,0.2292,0.111171,33.352,-453.967412,-453.957317,-453.956373,-454.005369,9
53766,NC(=O)C#CCOC=N,5.1212,74.54,-0.2652,-0.0355,0.2298,0.110555,33.251,-453.93182,-453.921725,-453.920781,-453.969839,9
53767,C(C#CC(=O)N)OC=O,6.6424,70.16,-0.2695,-0.0397,0.2298,0.098214,32.29,-473.834203,-473.824254,-473.82331,-473.872436,9
53768,[O-]C(=O)C#CCNC=[NH2+],5.4863,75.37,-0.2446,-0.0418,0.2028,0.111064,33.324,-453.94247,-453.932686,-453.931741,-453.979801,9
53769,CC(=O)C(=O)C#CC#C,0.9085,85.82,-0.2549,-0.111,0.1439,0.084508,32.503,-419.395701,-419.386069,-419.385125,-419.43169,9
53770,CC(=O)C(=O)C#CC#N,3.8742,76.54,-0.2764,-0.1353,0.1411,0.07416,30.399,-435.490063,-435.480778,-435.479834,-435.525903,9
53771,C#CC#CC(=O)C(=N)N,1.6646,87.79,-0.2527,-0.0929,0.1598,0.087069,32.669,-415.569541,-415.560363,-415.559419,-415.604092,9
53772,C(#CC(=O)C(=N)N)C#N,6.0175,78.97,-0.2702,-0.1166,0.1536,0.076598,30.707,-431.665634,-431.656707,-431.655763,-431.700171,9
53773,C#CC#CC(=O)C(=O)N,0.3737,82.16,-0.2541,-0.1044,0.1497,0.074808,31.762,-435.47095,-435.461833,-435.460889,-435.505737,9
53774,C(#CC(=O)C(=O)N)C#N,4.945,73.0,-0.2756,-0.1296,0.146,0.064488,29.647,-451.565265,-451.556513,-451.555568,-451.599875,9
53775,CC(=O)C(=O)C#CC=O,2.6312,72.64,-0.2672,-0.1164,0.1508,0.084288,31.468,-456.558694,-456.548853,-456.547909,-456.595593,9
53776,C(=O)C#CC(=O)C(=N)N,4.6912,74.87,-0.2635,-0.0943,0.1693,0.086703,31.752,-452.73361,-452.724131,-452.723187,-452.769306,9
53777,C(=O)C#CC(=O)C(=O)N,3.544,69.06,-0.2667,-0.1071,0.1596,0.074585,30.723,-472.633981,-472.624647,-472.623703,-472.669784,9
53778,CC(=O)C(=O)C(=O)C#C,1.9707,67.39,-0.2497,-0.1112,0.1385,0.083661,32.292,-456.551927,-456.54217,-456.541226,-456.588306,9
53779,CC(=O)C(=O)C(=O)C#N,3.8427,61.87,-0.2734,-0.1415,0.1319,0.072945,30.589,-472.647816,-472.638353,-472.637409,-472.683919,9
53780,C#CC(=O)C(=O)C(=N)N,4.5499,68.68,-0.251,-0.075,0.176,0.085897,32.697,-452.726508,-452.717013,-452.716069,-452.761915,9
53781,C(#N)C(=O)C(=O)C(=N)N,5.8798,63.64,-0.2763,-0.1067,0.1697,0.075192,31.029,-468.824597,-468.815362,-468.814418,-468.85965,9
53782,C#CC(=O)C(=O)C(=O)N,3.3549,63.71,-0.2511,-0.0978,0.1532,0.073828,31.605,-472.626273,-472.616927,-472.615983,-472.662102,9
53783,C(#N)C(=O)C(=O)C(=O)N,4.7767,58.29,-0.275,-0.1331,0.1419,0.063181,29.848,-488.722037,-488.713029,-488.712084,-488.757386,9
53784,CC(=O)C(=O)C(=O)C=O,1.4006,60.46,-0.248,-0.1195,0.1285,0.083486,31.458,-493.726212,-493.71646,-493.715516,-493.762445,9
53785,C(=O)C(=O)C(=O)C(=N)N,3.8761,62.4,-0.2439,-0.0986,0.1453,0.085654,31.97,-489.903234,-489.893653,-489.892708,-489.938593,9
53786,C(=O)C(=O)C(=O)C(=O)N,5.0154,57.6,-0.2506,-0.129,0.1216,0.07364,30.735,-509.794062,-509.784735,-509.783791,-509.829761,9
53787,CC(=O)C(=O)C(C)(C)C,0.1853,79.3,-0.2356,-0.0819,0.1537,0.177519,39.735,-424.270835,-424.259741,-424.258797,-424.307333,9
53788,CC(=O)C(=O)C(C)(C)O,1.3298,72.28,-0.2371,-0.0916,0.1455,0.154133,38.154,-460.201625,-460.190923,-460.189979,-460.237857,9
53789,CC(C)(C)C(=O)C(=N)N,1.9318,81.01,-0.2461,-0.0527,0.1934,0.180089,39.79,-420.443642,-420.433035,-420.432091,-420.478677,9
53790,CC(C)(C)C(=O)C(=O)N,1.0957,75.92,-0.2371,-0.0629,0.1742,0.16794,38.869,-440.347751,-440.337212,-440.336268,-440.382905,9
53791,CC(C)(C(=O)C(=N)N)O,3.651,73.99,-0.2374,-0.0624,0.175,0.156626,38.124,-456.378329,-456.368043,-456.367099,-456.41333,9
53792,CC(C)(C(=O)C(=O)N)O,2.6196,68.97,-0.2392,-0.0732,0.166,0.144749,37.025,-476.279668,-476.269622,-476.268678,-476.314419,9
53793,CC(=O)C(=O)C1(CC1)C,1.543,77.27,-0.2347,-0.0697,0.1651,0.15588,35.642,-423.051866,-423.041928,-423.040984,-423.0877,9
53794,CC(=O)C(=O)C1(C)CN1,0.9413,73.97,-0.248,-0.0851,0.1628,0.1447,34.668,-439.094344,-439.084534,-439.08359,-439.129882,9
53795,CC(=O)C(=O)C1(C)CO1,1.4462,69.32,-0.2421,-0.0908,0.1513,0.131336,34.301,-458.968308,-458.958364,-458.95742,-459.004538,9
53796,CC(=O)C(=O)C1(CC1)O,0.8095,71.02,-0.2398,-0.0867,0.1531,0.132462,34.031,-458.979843,-458.970478,-458.969534,-459.014632,9
53797,CC1(CC1)C(=O)C(=N)N,1.2734,79.25,-0.2462,-0.051,0.1952,0.158734,35.386,-419.223541,-419.214218,-419.213273,-419.258349,9
53798,CC1(CC1)C(=O)C(=O)N,0.9908,74.12,-0.2364,-0.0619,0.1745,0.146398,34.663,-439.127832,-439.118487,-439.117543,-439.162905,9
53799,CC1(CN1)C(=O)C(N)=N,5.1409,74.43,-0.2375,-0.0366,0.2009,0.146554,34.901,-435.252585,-435.242973,-435.242029,-435.288506,9
53800,CC1(CN1)C(=O)C(N)=O,5.9784,70.02,-0.2356,-0.0504,0.1851,0.134895,33.652,-455.161841,-455.152668,-455.151724,-455.196266,9
53801,CC1(CO1)C(=O)C(N)=N,2.5676,70.99,-0.2472,-0.0639,0.1833,0.133753,34.541,-455.141778,-455.132228,-455.131284,-455.176553,9
53802,CC1(CO1)C(=O)C(N)=O,2.3044,65.95,-0.2437,-0.0764,0.1673,0.121728,33.475,-475.044133,-475.034744,-475.0338,-475.078997,9
53803,C1CC1(C(=O)C(=N)N)O,1.7949,71.56,-0.2361,-0.0596,0.1765,0.135347,34.104,-455.148893,-455.139923,-455.138978,-455.182817,9
53804,C1CC1(C(=O)C(=O)N)O,2.4626,67.94,-0.2396,-0.0732,0.1664,0.122845,32.953,-475.057488,-475.048731,-475.047787,-475.091283,9
53805,CC(=O)C(=N)N1CCC1,2.6368,80.23,-0.221,-0.0449,0.1761,0.158365,33.499,-419.216019,-419.206373,-419.205429,-419.252554,9
53806,CC(=O)C(=O)C1CCC1,0.3635,76.99,-0.236,-0.0805,0.1555,0.157054,33.76,-423.051091,-423.041416,-423.040471,-423.087493,9
53807,CC(=O)C(=O)C1CCO1,1.6458,69.32,-0.2354,-0.0867,0.1487,0.133105,32.061,-458.966922,-458.95749,-458.956546,-459.002835,9
53808,CC(=O)C(=O)C1COC1,1.8312,69.23,-0.2474,-0.0909,0.1565,0.133265,31.907,-458.966945,-458.957529,-458.956585,-459.003011,9
53809,CC(=O)C(=O)N1CCC1,2.0474,75.49,-0.2319,-0.056,0.1759,0.146232,32.703,-439.118588,-439.109114,-439.10817,-439.154067,9
53810,C1CC(C1)C(=O)C(=N)N,1.7602,78.58,-0.2459,-0.0506,0.1953,0.159681,33.861,-419.225299,-419.216107,-419.215163,-419.260204,9
53811,NC(=N)C(=O)C1CCO1,1.4336,70.21,-0.2416,-0.0623,0.1793,0.135618,32.415,-455.138194,-455.129094,-455.12815,-455.173119,9
53812,C1C(CO1)C(=O)C(=N)N,3.7358,70.64,-0.2453,-0.0605,0.1849,0.135645,32.215,-455.142108,-455.132992,-455.132048,-455.177245,9
53813,C1CN(C1)C(=O)C(=N)N,2.7382,75.44,-0.2359,-0.0229,0.213,0.149167,32.529,-435.286919,-435.277973,-435.277029,-435.321288,9
53814,NC(=O)C(=N)N1CCC1,1.9398,76.48,-0.2194,-0.0157,0.2037,0.148538,32.819,-435.292717,-435.283521,-435.282577,-435.327882,9
53815,C1CC(C1)C(=O)C(=O)N,0.9937,73.49,-0.2372,-0.0615,0.1758,0.147372,32.991,-439.127351,-439.118183,-439.117239,-439.162644,9
53816,NC(=O)C(=O)C1CCO1,1.8995,65.86,-0.2367,-0.0675,0.1692,0.123393,31.298,-475.043471,-475.034533,-475.033588,-475.078368,9
53817,C1C(CO1)C(=O)C(=O)N,2.5575,65.75,-0.2483,-0.0722,0.1762,0.123561,31.138,-475.043375,-475.034451,-475.033507,-475.078444,9
53818,C1CN(C1)C(=O)C(=O)N,0.9837,71.74,-0.2323,-0.0268,0.2055,0.136641,31.862,-455.19591,-455.186954,-455.186009,-455.230323,9
53819,[O-]C(=O)C(=[NH2+])N1CCC1,9.081,72.6,-0.2178,-0.0297,0.1881,0.136235,31.598,-455.169062,-455.160311,-455.159367,-455.203011,9
53820,[O-]C(=O)C(=O)C1CC[NH2+]1,12.7969,67.86,-0.1932,-0.0249,0.1683,0.123989,29.446,-474.997087,-474.988638,-474.987693,-475.031709,9
53821,[O-]C(=O)C(=O)C1C[NH2+]C1,7.6989,65.64,-0.2478,-0.0661,0.1818,0.124855,29.078,-475.033938,-475.025939,-475.024995,-475.067913,9
53822,CC(=O)C(=N)NC1CC1,2.1675,78.85,-0.2347,-0.0489,0.1858,0.158114,34.741,-419.221423,-419.211737,-419.210793,-419.257064,9
53823,CC(=O)C(=N)OC1CC1,2.9526,74.58,-0.2492,-0.054,0.1952,0.145094,33.711,-439.086877,-439.077384,-439.076439,-439.12245,9
53824,CC(=O)C(=O)CC1CC1,0.4193,76.61,-0.2361,-0.082,0.154,0.156562,34.675,-423.046957,-423.037116,-423.036172,-423.083126,9
53825,CC(=O)C(=O)CC1CN1,1.4751,73.36,-0.2381,-0.0901,0.148,0.145465,33.623,-439.087873,-439.078266,-439.077322,-439.123549,9
53826,CC(=O)C(=O)CC1CO1,1.6529,69.67,-0.2443,-0.0869,0.1573,0.131872,33.194,-458.968888,-458.9591,-458.958156,-459.005834,9
53827,CC(=O)C(=O)CN1CC1,1.3671,73.78,-0.2359,-0.0793,0.1566,0.144549,33.703,-439.075847,-439.066059,-439.065115,-439.112554,9
53828,CC(=O)C(=O)NC1CC1,1.421,77.15,-0.239,-0.0602,0.1788,0.145575,34.012,-439.12178,-439.112042,-439.111098,-439.158591,9
53829,CC(=O)C(=O)OC1CC1,1.2632,71.69,-0.2513,-0.0695,0.1817,0.13264,32.967,-458.989351,-458.979791,-458.978847,-459.026023,9
53830,C1CC1CC(=O)C(=N)N,1.8511,78.09,-0.247,-0.0501,0.1969,0.15849,35.008,-419.221852,-419.212289,-419.211345,-419.257535,9
53831,NC(=N)C(=O)CC1CN1,2.1,74.49,-0.2412,-0.0617,0.1794,0.148027,33.737,-435.253632,-435.244394,-435.24345,-435.288783,9
53832,NC(=N)C(=O)CC1CO1,2.5356,71.06,-0.2389,-0.0607,0.1782,0.135534,32.804,-455.140608,-455.131601,-455.130657,-455.175071,9
53833,C1CN1CC(=O)C(=N)N,1.656,74.88,-0.2394,-0.0588,0.1806,0.146743,34.09,-435.249066,-435.239699,-435.238755,-435.284087,9
53834,C1CC1NC(=O)C(=N)N,2.0706,75.05,-0.2389,-0.0246,0.2143,0.148407,34.054,-435.288367,-435.279127,-435.278183,-435.323358,9
53835,C1CC1OC(=O)C(=N)N,1.9747,71.65,-0.2397,-0.0395,0.2002,0.135363,33.19,-455.165398,-455.156232,-455.155288,-455.200699,9
53836,C1CC1NC(=N)C(=O)N,1.6615,75.02,-0.232,-0.0181,0.2138,0.148343,33.964,-435.298156,-435.288937,-435.287993,-435.332938,9
53837,NC(=O)C(=N)OC1CC1,3.1241,70.78,-0.247,-0.0286,0.2184,0.135088,33.147,-455.161482,-455.152319,-455.151375,-455.196507,9
53838,C1CC1CC(=O)C(=O)N,1.2395,73.02,-0.2386,-0.0611,0.1774,0.146224,34.137,-439.123914,-439.114414,-439.11347,-439.159582,9
53839,NC(=O)C(=O)CC1CN1,1.8673,69.99,-0.2361,-0.0714,0.1647,0.135945,32.701,-455.164981,-455.155966,-455.155022,-455.19938,9
53840,NC(=O)C(=O)CC1CO1,1.726,66.07,-0.2454,-0.0677,0.1776,0.122161,32.433,-475.045026,-475.035741,-475.034797,-475.080836,9
53841,C1CN1CC(=O)C(=O)N,1.3897,70.38,-0.2374,-0.0635,0.174,0.134403,33.067,-455.15437,-455.145088,-455.144144,-455.18955,9
53842,C1CC1NC(=O)C(=O)N,0.3432,73.2,-0.2398,-0.0289,0.2109,0.136081,33.075,-455.199193,-455.190032,-455.189088,-455.23478,9
53843,C1CC1OC(=O)C(=O)N,1.7613,67.93,-0.2498,-0.044,0.2057,0.122892,32.259,-475.064552,-475.05544,-475.054495,-475.100246,9
53844,[O-]C(=O)C(=[NH2+])NC1CC1,9.1244,71.28,-0.2288,-0.0335,0.1953,0.136082,32.198,-455.172789,-455.16396,-455.163016,-455.207165,9
53845,CC(=O)C(=N)NCC#C,1.7934,76.32,-0.2437,-0.0517,0.1919,0.133095,35.382,-417.995288,-417.985168,-417.984224,-418.031825,9
53846,CC(=O)C(=N)NCC#N,3.1694,71.75,-0.2632,-0.0649,0.1983,0.122709,33.335,-434.100536,-434.090818,-434.089874,-434.136724,9
53847,CC(=O)C(=N)OCC#C,2.8088,74.2,-0.253,-0.0578,0.1952,0.120292,34.15,-437.85976,-437.84988,-437.848936,-437.89585,9
53848,CC(=O)C(=N)OCC#N,2.7629,67.96,-0.264,-0.0701,0.1939,0.109912,32.164,-453.963805,-453.954336,-453.953392,-453.999549,9
53849,CC(=O)C(=O)CCC#C,0.7242,75.61,-0.2442,-0.0876,0.1566,0.130869,35.548,-421.828637,-421.818201,-421.817257,-421.865915,9
53850,CC(=O)C(=O)CCC#N,4.2157,70.65,-0.2588,-0.1001,0.1587,0.120629,33.445,-437.936383,-437.926323,-437.925378,-437.973455,9
53851,CC(=O)C(=O)NCC#C,0.8743,73.55,-0.245,-0.0656,0.1794,0.120914,34.369,-437.899113,-437.889095,-437.888151,-437.935727,9
53852,CC(=O)C(=O)OCC#C,1.239,68.44,-0.255,-0.0737,0.1813,0.10809,33.275,-457.764524,-457.754696,-457.753752,-457.801121,9
53853,CC(=O)C(=O)OCC#N,4.1067,64.84,-0.2713,-0.0898,0.1815,0.097425,31.396,-473.867818,-473.858245,-473.857301,-473.904657,9
53854,C#CCCC(=O)C(=N)N,0.5032,76.55,-0.2449,-0.0641,0.1809,0.133601,35.782,-418.000287,-417.990297,-417.989352,-418.036162,9
53855,C(CC(=O)C(=N)N)C#N,6.0218,72.04,-0.2617,-0.0696,0.1921,0.123143,33.683,-434.111493,-434.101829,-434.100884,-434.147356,9
53856,C#CCNC(=O)C(=N)N,1.6843,74.21,-0.2431,-0.0284,0.2147,0.123439,34.627,-434.065677,-434.056003,-434.055058,-434.101716,9
53857,C(C#N)NC(=O)C(=N)N,4.6134,69.53,-0.2692,-0.0482,0.221,0.113505,31.997,-450.168675,-450.159572,-450.158628,-450.20395,9
53858,C#CCOC(=O)C(=N)N,1.638,70.96,-0.2495,-0.0397,0.2099,0.110313,33.567,-453.936605,-453.927098,-453.926153,-453.97217,9
53859,C(C#N)OC(=O)C(=N)N,2.7042,64.53,-0.2542,-0.0603,0.1939,0.100412,31.49,-470.043891,-470.034822,-470.033878,-470.079128,9
53860,C#CCNC(=N)C(=O)N,1.3318,72.56,-0.2399,-0.0211,0.2189,0.123338,34.604,-434.071997,-434.062353,-434.061409,-434.107679,9
53861,C(C#N)NC(=N)C(=O)N,3.8907,69.26,-0.257,-0.0351,0.222,0.112517,32.718,-450.176549,-450.167077,-450.166133,-450.212801,9
53862,NC(=O)C(=N)OCC#C,3.1038,70.34,-0.2507,-0.0329,0.2178,0.110298,33.589,-453.93421,-453.924668,-453.923724,-453.969639,9
53863,C(C#N)OC(=N)C(=O)N,5.438,65.4,-0.2637,-0.0481,0.2156,0.099871,31.603,-470.036691,-470.027516,-470.026571,-470.071899,9
53864,C#CCCC(=O)C(=O)N,1.8525,71.96,-0.2453,-0.0685,0.1769,0.121176,34.791,-437.9047,-437.894778,-437.893834,-437.940812,9
53865,C(CC(=O)C(=O)N)C#N,5.3135,67.01,-0.2595,-0.0816,0.1779,0.110959,32.675,-454.012423,-454.002892,-454.001948,-454.048313,9
53866,C#CCNC(=O)C(=O)N,0.2878,69.83,-0.2456,-0.0352,0.2104,0.111388,33.45,-453.976355,-453.966887,-453.965943,-454.011915,9
53867,C#CCOC(=O)C(=O)N,2.0094,66.11,-0.2542,-0.0498,0.2045,0.098122,32.686,-473.839844,-473.83038,-473.829436,-473.875599,9
53868,C(C#N)OC(=O)C(=O)N,5.2301,61.14,-0.2694,-0.0662,0.2033,0.087694,30.689,-489.942657,-489.93355,-489.932605,-489.978348,9
53869,CC(=O)C(=N)NCC=O,1.688,72.16,-0.2462,-0.0604,0.1858,0.132835,34.323,-455.175365,-455.165278,-455.164334,-455.212131,9
53870,CC(=O)C(=N)OCC=O,2.0091,68.38,-0.2603,-0.0652,0.1951,0.119785,33.252,-475.040641,-475.030609,-475.029665,-475.077673,9
53871,CC(=O)C(=O)CCC=O,2.8373,71.41,-0.2503,-0.0933,0.157,0.130692,34.349,-459.005794,-458.995343,-458.994398,-459.043864,9
53872,CC(=O)C(=O)CNC=O,4.0043,68.32,-0.2557,-0.1012,0.1545,0.12062,33.344,-475.078468,-475.0684,-475.067456,-475.116061,9
53873,CC(=O)C(=O)COC=N,3.5514,68.78,-0.2499,-0.1002,0.1496,0.120199,33.316,-475.04043,-475.030445,-475.0295,-475.077103,9
53874,CC(=O)C(=O)COC=O,4.1272,64.04,-0.2622,-0.1066,0.1557,0.107983,32.301,-494.943676,-494.933887,-494.932943,-494.980117,9
53875,CC(=O)C(=O)NCC=O,1.994,68.95,-0.2539,-0.0743,0.1797,0.120746,33.276,-475.078881,-475.068914,-475.067969,-475.11567,9
53876,CC(=O)C(=O)OCC=O,1.586,63.8,-0.2652,-0.0839,0.1813,0.107803,32.293,-494.944292,-494.934488,-494.933544,-494.981128,9
53877,C(CC(=O)C(=N)N)C=O,2.2181,72.35,-0.2498,-0.0698,0.1799,0.133463,34.574,-455.176929,-455.166949,-455.166005,-455.213471,9
53878,C(C(=O)C(=N)N)NC=O,3.7608,68.53,-0.24,-0.0694,0.1706,0.124291,33.191,-471.246304,-471.236966,-471.236022,-471.281343,9
53879,NC(=N)C(=O)COC=N,3.0828,69.4,-0.248,-0.0756,0.1724,0.123538,32.819,-471.210346,-471.200976,-471.200032,-471.246072,9
53880,C(C(=O)C(=N)N)OC=O,6.2073,65.59,-0.2665,-0.075,0.1915,0.110366,32.664,-491.119908,-491.110395,-491.109451,-491.155429,9
53881,C(C=O)NC(=O)C(=N)N,4.003,69.95,-0.2469,-0.036,0.2108,0.122879,33.672,-471.254401,-471.244579,-471.243635,-471.290803,9
53882,C(C=O)OC(=O)C(=N)N,1.2334,64.63,-0.2504,-0.0546,0.1958,0.110533,32.54,-491.120485,-491.111063,-491.110119,-491.15616,9
53883,C(C=O)NC(=N)C(=O)N,1.1708,68.34,-0.2435,-0.041,0.2025,0.123088,33.518,-471.252271,-471.242662,-471.241718,-471.288203,9
53884,NC(=O)C(=N)OCC=O,3.0369,64.62,-0.258,-0.0467,0.2114,0.109834,32.669,-491.115285,-491.105619,-491.104675,-491.1516,9
53885,C(CC(=O)C(=O)N)C=O,3.772,67.71,-0.2511,-0.0742,0.1769,0.121008,33.583,-475.081934,-475.072004,-475.07106,-475.11883,9
53886,C(C(=O)C(=O)N)NC=O,5.1671,64.69,-0.2547,-0.0827,0.172,0.110895,32.622,-491.154307,-491.144741,-491.143797,-491.190793,9
53887,NC(=O)C(=O)COC=N,4.1657,65.19,-0.2512,-0.0812,0.17,0.110514,32.539,-491.116731,-491.107258,-491.106314,-491.152319,9
53888,C(C(=O)C(=O)N)OC=O,4.5795,60.46,-0.2632,-0.0879,0.1753,0.098294,31.532,-511.019984,-511.010702,-511.009758,-511.055374,9
53889,C(C=O)NC(=O)C(=O)N,2.7234,65.2,-0.2543,-0.0462,0.2081,0.111181,32.367,-491.156301,-491.146862,-491.145917,-491.192146,9
53890,C(C=O)OC(=O)C(=O)N,3.1841,60.29,-0.262,-0.0581,0.2039,0.097651,31.763,-511.019565,-511.009943,-511.008999,-511.05661,9
53891,[O-]C(=O)C(=O)CNC=[NH2+],18.2805,70.14,-0.1725,-0.0824,0.0901,0.110167,32.509,-491.080227,-491.070736,-491.069792,-491.116561,9
53892,CC(=O)C(C#C)C(=O)C,2.9413,75.74,-0.2449,-0.0338,0.2111,0.130301,36.237,-421.830072,-421.819558,-421.818614,-421.866968,9
53893,CC(=O)C(C#C)C(N)=O,2.4301,72.45,-0.245,-0.0398,0.2051,0.120907,35.071,-437.903282,-437.89339,-437.892445,-437.938961,9
53894,CC(=O)C(C#N)C(N)=O,3.7088,67.62,-0.2704,-0.0594,0.211,0.110461,33.101,-454.008342,-453.998766,-453.997822,-454.04418,9
53895,NC(=[NH2+])C(C#C)C([O-])=O,2.1985,74.95,-0.1857,0.0164,0.2021,0.108729,36.719,-453.981069,-453.970075,-453.969131,-454.020131,9
53896,NC(=[NH2+])[C-](C#N)C(N)=O,3.5605,74.02,-0.2167,-0.0095,0.2072,0.11274,34.659,-450.209037,-450.199357,-450.198413,-450.243945,9
53897,C#CC(C(=O)N)C(=O)N,2.8807,68.38,-0.2518,0.0031,0.2549,0.110981,34.24,-453.979544,-453.970205,-453.96926,-454.014146,9
53898,C(#N)C(C(=O)N)C(=O)N,4.7847,63.84,-0.2684,-0.0193,0.249,0.100523,32.464,-470.081159,-470.071904,-470.07096,-470.116282,9
53899,CC(=O)C(C#C)C1CC1,2.1543,81.89,-0.2419,-0.0186,0.2234,0.155669,36.08,-385.860911,-385.850868,-385.849923,-385.896796,9
53900,CC(=O)C(C#C)C1CN1,3.1202,77.87,-0.2438,-0.022,0.2218,0.144734,34.863,-401.898749,-401.88898,-401.888036,-401.934231,9
53901,CC(=O)C(C#C)C1CO1,1.9403,73.88,-0.2493,-0.023,0.2262,0.131997,34.182,-421.780963,-421.771306,-421.770362,-421.816117,9
53902,CC(=O)C(C#C)N1CC1,3.2741,78.26,-0.2382,-0.0221,0.2162,0.144083,35.01,-401.89169,-401.881928,-401.880983,-401.926982,9
53903,CC(=O)C(C#N)C1CC1,2.8986,76.73,-0.2657,-0.0366,0.2291,0.145286,34.006,-401.968126,-401.958405,-401.957461,-402.004316,9
53904,CC(=O)C(C#N)C1CN1,1.0645,72.69,-0.2646,-0.0428,0.2218,0.134288,32.913,-418.00689,-417.997416,-417.996471,-418.042645,9
53905,CC(=O)C(C#N)C1CO1,2.0384,69.36,-0.2685,-0.0401,0.2284,0.121607,32.099,-437.889003,-437.879747,-437.878803,-437.923949,9
53906,CC(=O)C(C#N)N1CC1,2.9877,73.94,-0.2635,-0.0426,0.2209,0.133492,33.042,-417.998235,-417.988742,-417.987797,-418.033728,9
53907,NC(=O)C(C#C)C1CC1,2.9797,78.44,-0.2404,0.0241,0.2645,0.14597,35.346,-401.934496,-401.924918,-401.923974,-401.969505,9
53908,NC(=O)C(C#C)C1CN1,4.4761,74.38,-0.2327,0.0138,0.2465,0.135181,34.039,-417.976197,-417.966981,-417.966037,-418.010518,9
53909,NC(=O)C(C#C)C1CO1,4.8804,70.8,-0.2494,0.0154,0.2647,0.121464,33.825,-437.847782,-437.838228,-437.837284,-437.883413,9
53910,NC(=O)C(C#C)N1CC1,3.3619,75.41,-0.2403,0.0164,0.2566,0.134035,34.358,-417.966491,-417.957059,-417.956115,-418.00126,9
53911,NC(=O)C(C#N)C1CC1,1.4694,73.36,-0.2619,0.0062,0.2681,0.135612,33.319,-418.041773,-418.032517,-418.031573,-418.07675,9
53912,NC(=O)C(C#N)C1CN1,3.8188,68.96,-0.2675,-0.0077,0.2598,0.124781,32.059,-434.078653,-434.069692,-434.068748,-434.113109,9
53913,NC(=O)C(C#N)N1CC1,5.309,70.36,-0.262,-0.0043,0.2577,0.123713,32.295,-434.072213,-434.063149,-434.062204,-434.106842,9
53914,CC(=O)C(C)(C#C)C#C,2.015,80.61,-0.2454,-0.0281,0.2173,0.129946,37.834,-384.637812,-384.627217,-384.626273,-384.674105,9
53915,CC(=O)C(C)(C#C)C#N,2.5857,75.54,-0.2672,-0.046,0.2212,0.119654,35.749,-400.74351,-400.733327,-400.732382,-400.778902,9
53916,CC(=O)C(C)(C#N)C#N,1.936,70.58,-0.2922,-0.0664,0.2257,0.109186,33.787,-416.845663,-416.835798,-416.834854,-416.881017,9
53917,CC(=O)C(C#C)(C#C)O,2.6207,74.04,-0.2519,-0.031,0.2209,0.106085,36.606,-420.556207,-420.545938,-420.544994,-420.591513,9
53918,CC(=O)C(O)(C#C)C#N,5.3052,68.95,-0.2724,-0.0505,0.2219,0.095671,34.564,-436.660089,-436.650182,-436.649238,-436.695175,9
53919,CC(=O)C(C#N)(C#N)O,4.4018,64.06,-0.296,-0.0719,0.2241,0.085024,32.685,-452.759352,-452.749739,-452.748795,-452.794512,9
53920,CC(C#C)(C#C)C(=O)N,3.0563,77.09,-0.2464,0.0126,0.259,0.120006,37.249,-400.709522,-400.699348,-400.698404,-400.744522,9
53921,CC(C#C)(C#N)C(N)=O,1.3596,72.02,-0.2677,-0.0046,0.2631,0.109672,35.153,-416.815419,-416.8056,-416.804656,-416.850315,9
53922,CC(C#N)(C#N)C(=N)N,3.6489,71.24,-0.2744,-0.0166,0.2578,0.111307,34.233,-413.012434,-413.002827,-413.001883,-413.047175,9
53923,CC(C#N)(C#N)C(=O)N,2.888,67.12,-0.2922,-0.0263,0.2659,0.09924,33.149,-432.917692,-432.908208,-432.907264,-432.952602,9
53924,NC(=N)C(N)(C#C)C#N,5.5573,73.14,-0.253,-0.0048,0.2481,0.111145,35.33,-412.950464,-412.940872,-412.939927,-412.984664,9
53925,C(#N)C(C#N)(C(=N)N)N,3.8838,67.67,-0.2776,-0.0399,0.2377,0.100606,33.393,-429.049784,-429.040453,-429.039508,-429.083904,9
53926,C#CC(C#C)(C(=N)N)O,2.9203,74.27,-0.2362,-0.0085,0.2277,0.108872,36.519,-416.725925,-416.716128,-416.715183,-416.760288,9
53927,NC(=N)C(O)(C#C)C#N,5.8524,69.46,-0.2591,-0.02,0.2391,0.097807,34.973,-432.825501,-432.815848,-432.814904,-432.859944,9
53928,C(#N)C(C#N)(C(=N)N)O,6.4363,64.52,-0.2758,-0.0423,0.2336,0.087113,33.206,-448.926319,-448.916892,-448.915948,-448.96077,9
53929,C#CC(C#C)(C(=O)N)N,3.4196,73.77,-0.2427,0.0074,0.2501,0.109295,36.443,-416.750849,-416.740922,-416.739978,-416.78545,9
53930,NC(=O)C(N)(C#C)C#N,4.978,68.71,-0.264,-0.0148,0.2492,0.098992,34.331,-432.854926,-432.845383,-432.844439,-432.889371,9
53931,C(#N)C(C#N)(C(=O)N)N,3.6119,63.64,-0.29,-0.0356,0.2544,0.087902,32.895,-448.957101,-448.947585,-448.946641,-448.991921,9
53932,C#CC(C#C)(C(=O)N)O,4.2607,70.58,-0.2493,-0.0069,0.2425,0.095959,36.097,-436.624881,-436.614903,-436.613958,-436.65991,9
53933,NC(=O)C(O)(C#C)C#N,5.8196,65.12,-0.2714,-0.0227,0.2487,0.085828,33.846,-452.733261,-452.723743,-452.722799,-452.767807,9
53934,CC(=O)C(C)(C)C(=O)C,0.9856,78.97,-0.2428,-0.0455,0.1973,0.177472,39.743,-424.276291,-424.265215,-424.26427,-424.312709,9
53935,CC(=O)C(C)(C)C(=O)N,2.0714,75.57,-0.2442,-0.0328,0.2115,0.168029,38.477,-440.35004,-440.33959,-440.338645,-440.385867,9
53936,CC(=O)C(C)(C(=O)C)O,0.5822,72.59,-0.2443,-0.0499,0.1945,0.15408,37.943,-460.212086,-460.201527,-460.200583,-460.247695,9
53937,CC(=O)C(C)(O)C(N)=O,4.3329,68.24,-0.2416,-0.0239,0.2177,0.143467,38.055,-476.274887,-476.26426,-476.263316,-476.310507,9
53938,CC(C)(C(N)=[NH2+])C([O-])=O,0.3201,77.03,-0.1794,0.0461,0.2255,0.155238,39.964,-456.410898,-456.398908,-456.397964,-456.451112,9
53939,CC(C)(C(=O)N)C(=O)N,2.8746,72.0,-0.2417,0.0077,0.2494,0.157938,37.967,-456.425104,-456.414912,-456.413968,-456.460118,9
53940,CC(N)(C(N)=[NH2+])C([O-])=O,2.2084,72.09,-0.1663,0.0331,0.1994,0.14432,39.587,-472.453268,-472.44141,-472.440465,-472.492683,9
53941,CC(C(=O)N)(C(=O)N)N,1.6724,68.65,-0.2397,0.0089,0.2486,0.147753,36.598,-472.480846,-472.471157,-472.470213,-472.515052,9
53942,CC([NH3+])(C(N)=O)C([O-])=O,6.0923,71.3,-0.1668,0.0306,0.1974,0.131737,36.855,-492.305632,-492.294368,-492.293424,-492.344749,9
53943,CC(O)(C(N)=[NH2+])C([O-])=O,1.3052,67.73,-0.1796,0.0384,0.2181,0.131932,38.663,-492.337307,-492.325776,-492.324832,-492.375667,9
53944,CC(C(=O)N)(C(=O)N)O,5.3304,65.1,-0.2324,0.0079,0.2403,0.134253,36.501,-492.343662,-492.333766,-492.332822,-492.379011,9
53945,CC(=O)C(C)(C)C1CC1,2.4717,85.23,-0.2362,-0.008,0.2282,0.202701,39.59,-388.302002,-388.291405,-388.290461,-388.337753,9
53946,CC(=O)C(C)(C)C1CO1,2.5207,78.33,-0.2394,-0.0123,0.227,0.178872,37.812,-424.228379,-424.218028,-424.217083,-424.263774,9
53947,CC(=O)C(C)(C)N1CC1,2.4816,82.27,-0.2301,-0.0083,0.2219,0.190553,38.784,-404.339393,-404.328836,-404.327892,-404.375318,9
53948,CC(=O)C(C)(O)C1CC1,2.7014,78.57,-0.2363,-0.0093,0.227,0.17887,38.514,-424.233427,-424.222961,-424.222016,-424.269275,9
53949,CC(=O)C(C)(O)C1CN1,2.6238,74.98,-0.245,-0.0246,0.2204,0.167728,37.444,-440.272668,-440.262417,-440.261473,-440.308322,9
53950,CC(=O)C(C)(O)C1CO1,1.7129,71.27,-0.2371,-0.0187,0.2184,0.155596,36.064,-460.161786,-460.151939,-460.150995,-460.19672,9
53951,CC(C)(C1CC1)C(=O)N,3.4802,81.57,-0.2344,0.0382,0.2726,0.192664,39.068,-404.376718,-404.366347,-404.365403,-404.41214,9
53952,CC(C)(C1CN1)C(N)=O,4.6043,78.28,-0.2345,0.0291,0.2637,0.181355,38.179,-420.414384,-420.404026,-420.403082,-420.450421,9
53953,CC(C)(C1C[NH2+]1)C([O-])=O,1.4473,78.44,-0.2247,0.0235,0.2482,0.166326,39.7,-440.344839,-440.332508,-440.331564,-440.38613,9
53954,CC(C)(C1CO1)C(N)=O,3.6891,74.61,-0.2443,0.0275,0.2717,0.168747,37.333,-440.299703,-440.289551,-440.288607,-440.334978,9
53955,CC(C)(C(=O)N)N1CC1,3.2564,78.83,-0.2291,0.0407,0.2698,0.180903,37.983,-420.415657,-420.405567,-420.404623,-420.450503,9
53956,CC([NH3+])(C1CC1)C([O-])=O,4.8545,74.28,-0.2474,0.023,0.2704,0.170351,35.933,-440.308418,-440.298928,-440.297984,-440.342757,9
53957,CC([NH3+])(C1CN1)C([O-])=O,4.6691,70.79,-0.2463,0.0154,0.2617,0.159147,34.996,-456.346849,-456.337513,-456.336568,-456.381114,9
53958,CC([NH3+])(C1CO1)C([O-])=O,3.4219,67.03,-0.2541,0.0136,0.2677,0.146784,33.856,-476.233632,-476.224528,-476.223584,-476.267552,9
53959,CC(O)(C1CC1)C(N)=O,2.4013,74.93,-0.2351,0.029,0.264,0.169363,37.416,-440.30992,-440.300066,-440.299122,-440.344434,9
53960,CC(O)(C1CN1)C(N)=O,3.7646,71.33,-0.2372,0.0193,0.2566,0.158461,36.223,-456.349489,-456.339862,-456.338917,-456.383816,9
53961,CC(O)(C1CO1)C(N)=O,2.3311,67.47,-0.2447,0.0289,0.2735,0.145529,35.525,-476.237385,-476.227827,-476.226882,-476.271793,9
53962,CC(=O)C(C)(C)CC#C,2.4916,84.41,-0.2429,-0.0145,0.2284,0.177609,40.188,-387.086927,-387.075942,-387.074998,-387.122843,9
53963,CC(=O)C(C)(C)CC#N,4.0022,79.21,-0.2584,-0.028,0.2304,0.167362,38.071,-403.196033,-403.185404,-403.18446,-403.231826,9
53964,CC(=O)C(C)(O)CC#C,2.1215,77.8,-0.2457,-0.0182,0.2274,0.153918,38.835,-423.018396,-423.00772,-423.006776,-423.054499,9
53965,CC(=O)C(C)(O)CC#N,3.7233,72.57,-0.2555,-0.0365,0.219,0.143277,37.056,-439.122446,-439.11193,-439.110986,-439.158413,9
53966,CC(C)(CC#C)C(=O)N,3.4411,80.59,-0.2457,0.0296,0.2753,0.167016,40.009,-403.159307,-403.148246,-403.147302,-403.195952,9
53967,CC(C)(CC#N)C(=O)N,5.0558,75.4,-0.2602,0.0162,0.2764,0.156893,37.844,-419.268542,-419.257948,-419.257003,-419.304548,9
53968,CC([NH3+])(CC#C)C([O-])=O,4.6665,73.3,-0.253,0.009,0.2621,0.145505,36.277,-439.091343,-439.081548,-439.080604,-439.125986,9
53969,CC(N)(CC#N)C(N)=O,5.7541,72.56,-0.2505,0.0035,0.254,0.146491,37.01,-435.312703,-435.30248,-435.301536,-435.348541,9
53970,CC([NH3+])(CC#N)C([O-])=O,2.2953,68.1,-0.2707,-0.0021,0.2686,0.135022,34.409,-455.198896,-455.189394,-455.18845,-455.233453,9
53971,CC(O)(CC#C)C(N)=O,2.7346,74.01,-0.2452,0.0228,0.2679,0.143956,38.276,-439.09422,-439.083814,-439.08287,-439.129753,9
53972,CC(O)(CC#N)C(N)=O,4.5788,68.84,-0.2554,0.0085,0.2639,0.133713,36.149,-455.198471,-455.188462,-455.187518,-455.233546,9
53973,CC(=O)C(C)(C)CC=O,2.8008,79.46,-0.2464,-0.029,0.2174,0.177684,38.916,-424.261199,-424.250196,-424.249252,-424.298149,9
53974,CC(=O)C(C)(C)NC=O,3.2873,76.31,-0.2502,-0.0272,0.223,0.167207,38.325,-440.334067,-440.323381,-440.322437,-440.369841,9
53975,CC(=O)C(C)(C)OC=N,2.2839,77.78,-0.2519,-0.0221,0.2298,0.166426,38.264,-440.308689,-440.297909,-440.296964,-440.345277,9
53976,CC(=O)C(C)(C)OC=O,1.7481,72.92,-0.2576,-0.0291,0.2285,0.154175,37.289,-460.211158,-460.200564,-460.19962,-460.247481,9
53977,CC(=O)C(C)(O)CC=O,0.8415,72.0,-0.2445,-0.0416,0.203,0.154202,37.235,-460.198777,-460.188405,-460.187461,-460.234438,9
53978,CC(C)(CC=O)C(=O)N,3.1649,75.81,-0.2462,-0.0285,0.2177,0.167592,38.415,-440.333745,-440.322958,-440.322014,-440.370652,9
53979,CC(C)(NC=[NH2+])C([O-])=O,7.1384,75.48,-0.2408,0.0033,0.2442,0.15712,37.22,-456.396333,-456.386045,-456.385101,-456.432597,9
53980,CC(C)(C(=O)N)NC=O,3.7512,72.8,-0.2506,0.01,0.2606,0.157605,37.3,-456.408169,-456.39801,-456.397065,-456.443108,9
53981,CC(C)(OC=N)C(N)=O,1.7474,74.25,-0.2511,0.014,0.2651,0.156589,37.585,-456.384806,-456.374372,-456.373427,-456.420518,9
53982,CC(C)(C(=O)N)OC=O,0.5804,69.43,-0.257,-0.0038,0.2531,0.144308,36.639,-476.286963,-476.276702,-476.275758,-476.322417,9
53983,CC(O)(CC=O)C(N)=O,1.3111,68.35,-0.2441,-0.041,0.2031,0.144417,36.525,-476.274836,-476.264832,-476.263887,-476.309882,9
53984,CC(=O)C(C)(C=O)C#C,1.4076,75.72,-0.2522,-0.0615,0.1906,0.130158,36.593,-421.816913,-421.806501,-421.805556,-421.852632,9
53985,CC(=O)C(C)(C=O)C#N,2.5968,70.43,-0.2749,-0.0782,0.1967,0.119585,34.613,-437.924487,-437.914323,-437.913379,-437.960501,9
53986,CC(=O)C(O)(C=O)C#C,3.2288,68.64,-0.2471,-0.0535,0.1936,0.105863,35.651,-457.73774,-457.727322,-457.726378,-457.774079,9
53987,CC(=O)C(O)(C=O)C#N,2.9064,63.69,-0.2864,-0.0841,0.2023,0.096176,32.778,-473.850026,-473.840528,-473.839584,-473.884708,9
53988,CC(C=O)(C#C)C(N)=O,4.9726,72.01,-0.2534,-0.0335,0.2199,0.1201,35.993,-437.893071,-437.882901,-437.881956,-437.928607,9
53989,CC(C=O)(C#N)C(N)=O,2.8057,66.71,-0.2706,-0.0536,0.217,0.109886,33.852,-453.998622,-453.988906,-453.987962,-454.033677,9
53990,NC(=N)C(O)(C=O)C#C,5.4092,69.12,-0.2507,-0.0245,0.2262,0.108626,35.39,-453.904191,-453.894371,-453.893426,-453.939023,9
53991,NC(=N)C(O)(C=O)C#N,4.9265,64.46,-0.2639,-0.0651,0.1989,0.09874,32.979,-470.019619,-470.010415,-470.009471,-470.054032,9
53992,NC(=O)C(O)(C=O)C#C,4.4508,65.26,-0.245,-0.0477,0.1973,0.09602,34.939,-473.81115,-473.801151,-473.800207,-473.846485,9
53993,NC(=O)C(O)(C=O)C#N,3.5158,59.82,-0.2915,-0.0768,0.2147,0.086567,31.78,-489.924702,-489.915734,-489.91479,-489.958577,9
53994,CC(=O)C(C)(C=O)C=O,3.005,69.63,-0.254,-0.0655,0.1886,0.130328,35.298,-458.996101,-458.985748,-458.984803,-459.032294,9
53995,CC(=O)C(C=O)(C=O)O,1.0902,65.0,-0.2638,-0.0686,0.1952,0.106817,33.431,-494.931024,-494.921358,-494.920413,-494.966088,9
53996,CC(C=O)(C=O)C(=O)N,2.0378,66.27,-0.2567,-0.0571,0.1996,0.120992,34.082,-475.073743,-475.064042,-475.063098,-475.108772,9
53997,C(=O)C(C=O)(C(=N)N)O,3.8089,63.73,-0.2557,-0.0562,0.1996,0.109401,33.652,-491.086724,-491.077221,-491.076276,-491.121395,9
53998,C(=O)C(C=O)(C(=O)N)O,0.729,60.57,-0.2614,-0.0667,0.1947,0.096896,32.788,-511.00745,-510.99818,-510.997236,-511.041801,9
53999,CC(=O)C(=NC1CC1)N,2.0743,84.79,-0.2247,-0.0494,0.1753,0.157593,35.577,-419.223603,-419.213769,-419.212825,-419.259437,9
54000,C1CC1N=C(C(=O)N)N,1.9602,79.32,-0.2224,-0.0218,0.2006,0.147756,34.918,-435.298977,-435.289578,-435.288633,-435.333855,9
54001,CC(=O)C(=NCC#C)N,1.5163,77.76,-0.2447,-0.0543,0.1903,0.132933,35.789,-417.998981,-417.988948,-417.988004,-418.034542,9
54002,CC(=O)C(=NCC#N)N,2.4456,72.78,-0.2617,-0.0671,0.1946,0.122498,33.835,-434.106202,-434.096487,-434.095543,-434.14167,9
54003,C#CCN=C(C(=O)N)N,1.488,73.66,-0.2434,-0.0257,0.2177,0.123157,35.052,-434.075073,-434.065498,-434.064554,-434.109711,9
54004,C(C#N)N=C(C(=O)N)N,3.135,68.79,-0.2593,-0.0395,0.2198,0.112713,33.088,-450.182336,-450.17307,-450.172126,-450.216971,9
54005,CC(=O)C(=NCC=O)N,1.733,74.14,-0.2382,-0.0615,0.1767,0.133496,34.245,-455.179579,-455.169816,-455.168872,-455.214904,9
54006,C(C=O)N=C(C(=O)N)N,2.6154,69.97,-0.2364,-0.0444,0.192,0.123676,33.529,-471.255712,-471.246388,-471.245444,-471.290162,9
54007,CC(=N)N(C=N)C(=N)C,4.1036,81.81,-0.241,-0.0223,0.2187,0.158666,35.554,-415.396167,-415.386313,-415.385369,-415.431358,9
54008,CC(=N)N(C=N)C(=O)C,1.081,76.65,-0.2598,-0.0243,0.2355,0.145577,35.111,-435.304317,-435.294284,-435.29334,-435.339711,9
54009,CC(=N)N(C=N)C(=O)N,1.605,73.05,-0.2558,-0.0235,0.2323,0.135329,34.708,-451.371676,-451.361922,-451.360978,-451.406706,9
54010,CC(=N)N(C=O)C(=N)C,2.0151,76.73,-0.2547,-0.0328,0.2219,0.14631,34.48,-435.298115,-435.288439,-435.287495,-435.333356,9
54011,CC(=N)N(C=O)C(=O)C,1.2112,72.04,-0.2766,-0.0447,0.2319,0.133129,34.099,-455.200859,-455.191083,-455.190139,-455.236151,9
54012,CC(=N)N(C=O)C(=N)N,2.0238,73.5,-0.2473,-0.0305,0.2169,0.136245,33.474,-451.360697,-451.351654,-451.35071,-451.394929,9
54013,CC(=N)N(C=O)C(=O)N,2.4945,68.59,-0.2596,-0.0379,0.2217,0.123876,32.681,-471.270845,-471.261825,-471.260881,-471.305585,9
54014,CC(=O)N(C=N)C(=O)C,1.98,72.85,-0.2672,-0.0342,0.233,0.133524,34.038,-455.20422,-455.194508,-455.193564,-455.239499,9
54015,CC(=O)N(C=N)C(=N)N,1.5683,74.29,-0.2428,-0.0241,0.2187,0.135769,33.866,-451.365979,-451.35667,-451.355726,-451.401029,9
54016,CC(=O)N(C=N)C(=O)N,0.4713,69.26,-0.2653,-0.0298,0.2355,0.123529,32.925,-471.277738,-471.268505,-471.267561,-471.313121,9
54017,CC(=O)N(C=O)C(=O)C,3.6256,67.95,-0.2769,-0.0437,0.2332,0.120035,33.743,-475.095252,-475.085264,-475.084319,-475.1312,9
54018,CC(=O)N(C=O)C(=N)N,2.0771,68.98,-0.253,-0.0367,0.2163,0.122842,33.522,-471.256191,-471.246758,-471.245814,-471.291027,9
54019,CC(=O)N(C=O)C(=O)N,3.2008,64.68,-0.2687,-0.0434,0.2253,0.110807,32.344,-491.164485,-491.155359,-491.154415,-491.199108,9
54020,C(=N)N(C(=N)N)C(=O)N,0.8909,70.06,-0.2432,-0.0105,0.2327,0.125758,33.396,-467.436301,-467.427276,-467.426332,-467.470221,9
54021,C(=O)N(C(=N)N)C(=N)N,2.6967,70.03,-0.2441,-0.026,0.2181,0.125529,32.955,-467.427284,-467.418511,-467.417567,-467.461089,9
54022,C(=O)N(C(=N)N)C(=O)N,2.4501,64.79,-0.2545,-0.0308,0.2237,0.113144,32.322,-487.332743,-487.323887,-487.322943,-487.367155,9
54023,C(=N)N(C(=O)N)C(=O)N,1.3954,65.55,-0.27,-0.0136,0.2563,0.11343,31.729,-487.355711,-487.347074,-487.34613,-487.389861,9
54024,C(=O)N(C(=O)N)C(=O)N,4.7478,61.0,-0.2626,-0.0268,0.2358,0.100536,31.747,-507.230592,-507.221746,-507.220802,-507.264619,9
54025,CC(=N)N(C=O)C1CC1,0.8592,78.53,-0.2558,-0.0153,0.2405,0.158926,33.819,-419.220603,-419.211455,-419.21051,-419.254802,9
54026,CC(=O)C(C=O)C1CC1,1.8778,77.04,-0.2489,-0.0499,0.199,0.155871,34.818,-423.041178,-423.03125,-423.030306,-423.077162,9
54027,CC(=O)C(C=O)C1CN1,2.2483,73.54,-0.2469,-0.0578,0.189,0.144679,33.852,-439.079355,-439.069567,-439.068623,-439.115318,9
54028,CC(=O)C(C=O)C1CO1,1.9644,69.81,-0.257,-0.0546,0.2024,0.131741,33.133,-458.961823,-458.952073,-458.951129,-458.998068,9
54029,CC(=O)C(C=O)N1CC1,4.1637,73.06,-0.246,-0.0293,0.2167,0.143781,33.967,-439.069405,-439.059608,-439.058664,-439.105599,9
54030,CC(=O)N(C=N)C1CC1,2.746,79.46,-0.248,-0.0134,0.2346,0.158585,34.144,-419.222289,-419.212961,-419.212016,-419.256754,9
54031,CC(=O)N(C=O)C1CC1,1.6065,74.19,-0.2636,-0.0294,0.2343,0.146082,33.24,-439.12176,-439.112539,-439.111595,-439.156266,9
54032,C1CC1N(C=O)C(=N)N,1.0546,75.02,-0.246,-0.0109,0.235,0.148526,33.177,-435.27774,-435.268855,-435.267911,-435.311831,9
54033,NC(=O)C(C=O)C1CC1,1.6109,73.19,-0.2515,-0.0449,0.2067,0.14617,33.728,-439.115205,-439.105884,-439.104939,-439.15027,9
54034,NC(=O)C(C=O)C1CN1,2.0249,69.63,-0.2522,-0.0526,0.1996,0.135015,32.752,-455.15346,-455.144286,-455.143341,-455.188439,9
54035,NC(=O)C(C=O)C1CO1,0.9414,65.94,-0.2585,-0.0488,0.2096,0.122282,31.931,-475.036948,-475.027914,-475.026969,-475.071905,9
54036,NC(=O)C(C=O)N1CC1,3.1317,70.11,-0.2468,-0.0317,0.2152,0.134222,32.978,-455.149092,-455.139859,-455.138914,-455.183839,9
54037,C1CC1N(C=N)C(=O)N,2.9365,75.63,-0.2461,-0.0058,0.2403,0.148357,33.407,-435.285051,-435.276039,-435.275095,-435.31927,9
54038,C1CC1N(C=O)C(=O)N,1.5283,71.0,-0.2581,-0.0196,0.2385,0.135955,32.363,-455.19186,-455.183081,-455.182137,-455.22599,9
54039,CC(=O)C(CC#C)C#C,2.4186,80.72,-0.2477,-0.024,0.2237,0.130878,36.547,-384.641241,-384.630932,-384.629988,-384.677238,9
54040,CC(=O)C(CC#C)C#N,2.3096,75.38,-0.2688,-0.0436,0.2252,0.120401,34.49,-400.747648,-400.737673,-400.736729,-400.783771,9
54041,CC(=O)C(CC#N)C#C,4.8285,75.63,-0.2627,-0.0373,0.2254,0.120587,34.445,-400.748888,-400.73894,-400.737996,-400.784724,9
54042,CC(=O)C(CC#N)C#N,4.417,70.59,-0.2902,-0.058,0.2322,0.110071,32.441,-416.852883,-416.843275,-416.84233,-416.88878,9
54043,NC(=O)C(CC#C)C#C,3.3656,77.23,-0.2494,0.0124,0.2618,0.12089,35.93,-400.712197,-400.702252,-400.701308,-400.748014,9
54044,NC(=O)C(CC#C)C#N,1.2399,72.02,-0.2688,-0.0005,0.2683,0.110633,33.805,-416.821436,-416.811879,-416.810935,-416.856776,9
54045,NC(=O)C(CC#N)C#C,5.2657,71.92,-0.265,0.0028,0.2679,0.110719,33.733,-416.82304,-416.813533,-416.812588,-416.858246,9
54046,CC(=N)N(CC#C)C=O,4.312,77.08,-0.2527,-0.0192,0.2336,0.133926,34.357,-417.999573,-417.98997,-417.989026,-418.034731,9
54047,CC(=N)N(CC#N)C=O,3.6551,72.89,-0.2823,-0.0385,0.2438,0.123698,32.218,-434.103228,-434.094084,-434.093139,-434.13793,9
54048,CC(=O)C(CC#C)C=O,1.4418,76.04,-0.257,-0.0543,0.2026,0.130827,35.381,-421.821699,-421.811463,-421.810519,-421.857878,9
54049,CC(=O)C(CC#N)C=O,2.9331,71.07,-0.2736,-0.0681,0.2055,0.12046,33.346,-437.928142,-437.918267,-437.917323,-437.964156,9
54050,CC(=O)N(CC#C)C=N,1.7601,77.73,-0.2551,-0.0169,0.2382,0.133941,34.474,-418.004985,-417.995364,-417.99442,-418.039876,9
54051,CC(=O)N(CC#C)C=O,2.0974,72.85,-0.2706,-0.0372,0.2334,0.121464,33.599,-437.902066,-437.892496,-437.891551,-437.937401,9
54052,CC(=O)N(CC#N)C=N,5.7738,73.24,-0.2753,-0.0351,0.2403,0.123618,32.45,-434.110464,-434.101137,-434.100193,-434.145747,9
54053,CC(=O)N(CC#N)C=O,4.9031,68.06,-0.2875,-0.0522,0.2354,0.111058,31.566,-454.007546,-453.998329,-453.997385,-454.042771,9
54054,C#CCN(C=O)C(=N)N,4.9302,73.99,-0.2444,-0.0045,0.2399,0.123364,33.865,-434.060174,-434.050908,-434.049964,-434.094614,9
54055,C(C#N)N(C=O)C(=N)N,3.8759,68.94,-0.2615,-0.0201,0.2414,0.112857,31.904,-450.165084,-450.156131,-450.155187,-450.199432,9
54056,NC(=O)C(CC#C)C=O,1.4065,72.15,-0.2589,-0.0491,0.2098,0.121324,34.213,-437.896573,-437.886978,-437.886034,-437.931853,9
54057,NC(=O)C(CC#N)C=O,2.9745,67.14,-0.2747,-0.0637,0.211,0.110915,32.215,-454.003382,-453.994115,-453.993171,-454.0386,9
54058,C#CCN(C=N)C(=O)N,2.518,74.44,-0.2507,0.003,0.2537,0.123876,33.652,-434.07235,-434.063138,-434.062194,-434.106657,9
54059,C#CCN(C=O)C(=O)N,4.4297,69.24,-0.2629,-0.0136,0.2493,0.111384,32.708,-453.970542,-453.961474,-453.96053,-454.004765,9
54060,C(C#N)N(C=N)C(=O)N,6.7287,69.13,-0.2713,-0.0233,0.2479,0.113262,31.895,-450.17315,-450.16409,-450.163146,-450.208057,9
54061,C(C#N)N(C=O)C(=O)N,2.8411,64.31,-0.2797,-0.0295,0.2501,0.100776,30.845,-470.074245,-470.065456,-470.064512,-470.108435,9
54062,CC(=O)C(CC=O)C#C,3.7026,75.86,-0.2521,-0.0351,0.217,0.130541,35.497,-421.818479,-421.808015,-421.80707,-421.855956,9
54063,CC(=O)C(CC=O)C#N,3.7744,71.27,-0.2691,-0.0504,0.2188,0.120078,33.368,-437.924233,-437.914287,-437.913343,-437.960859,9
54064,CC(=O)C(NC=O)C#C,2.5906,72.87,-0.2577,-0.0381,0.2196,0.120501,34.367,-437.891458,-437.88146,-437.880516,-437.927856,9
54065,CC(=O)C(OC=N)C#C,2.5801,74.17,-0.2581,-0.0378,0.2203,0.119568,34.548,-437.854716,-437.8445,-437.843556,-437.891503,9
54066,CC(=O)C(OC=N)C#N,1.9718,69.26,-0.2803,-0.0579,0.2225,0.108896,32.679,-453.956817,-453.946863,-453.945919,-453.993911,9
54067,CC(=O)C(OC=O)C#C,5.8209,70.13,-0.2666,-0.0424,0.2242,0.107455,33.435,-457.756466,-457.746739,-457.745795,-457.791956,9
54068,CC(=O)C(OC=O)C#N,1.8253,65.12,-0.2859,-0.0664,0.2195,0.096707,31.642,-473.857801,-473.848077,-473.847133,-473.894911,9
54069,NC(=[NH2+])C([N-]C=O)C#N,6.1857,69.45,-0.2611,-0.0157,0.2454,0.111977,32.849,-450.159575,-450.150145,-450.149201,-450.195114,9
54070,NC(=[NH2+])[C-](OC=N)C#N,5.224,74.78,-0.2068,-0.003,0.2038,0.112675,33.269,-450.137281,-450.128068,-450.127124,-450.171389,9
54071,NC(=[NH2+])[C-](OC=O)C#N,6.4208,71.04,-0.2246,-0.0227,0.2018,0.09984,32.883,-470.03947,-470.030103,-470.029159,-470.074356,9
54072,NC(=O)C(CC=O)C#C,5.7277,73.33,-0.2414,-0.0095,0.232,0.120882,34.693,-437.893529,-437.883778,-437.882834,-437.928944,9
54073,NC(=O)C(CC=O)C#N,3.4723,67.75,-0.2685,-0.0412,0.2272,0.110346,32.68,-453.998192,-453.98864,-453.987696,-454.034101,9
54074,NC(=O)C(NC=O)C#C,3.8392,68.85,-0.2547,0.0024,0.2571,0.110703,33.567,-453.963688,-453.954215,-453.953271,-453.999073,9
54075,NC(=O)C(OC=N)C#C,1.6837,70.28,-0.2574,-0.0018,0.2556,0.109716,33.882,-453.928739,-453.91891,-453.917966,-453.965062,9
54076,NC(=O)C(OC=O)C#C,6.5156,66.92,-0.2667,-0.0123,0.2544,0.097687,32.745,-473.830002,-473.820663,-473.819719,-473.865032,9
54077,[O-]C(=O)C(NC=[NH2+])C#C,3.0598,87.84,-0.1528,-0.0143,0.1385,0.106388,37.365,-453.921192,-453.909317,-453.908373,-453.961545,9
54078,[O-]C(=O)C(NC=[NH2+])C#N,7.4367,80.81,-0.1588,-0.0202,0.1387,0.097396,34.762,-470.030837,-470.019857,-470.018913,-470.06972,9
54079,CC(=N)N(CC=O)C=O,3.2173,72.45,-0.2551,-0.0438,0.2113,0.133708,33.271,-455.179417,-455.169791,-455.168847,-455.215253,9
54080,CC(=O)C(CC=O)C=O,1.5486,71.85,-0.2619,-0.0684,0.1934,0.130637,34.26,-458.996568,-458.986309,-458.985365,-459.033481,9
54081,CC(=O)[C-](OC=[NH2+])C=O,5.2991,73.45,-0.2129,-0.043,0.1698,0.122596,32.007,-475.043317,-475.034349,-475.033405,-475.077626,9
54082,CC(=O)N(CC=O)C=N,5.2763,73.94,-0.2473,-0.031,0.2162,0.133766,33.439,-455.185248,-455.175643,-455.174698,-455.220563,9
54083,CC(=O)N(CC=O)C=O,4.3782,68.83,-0.2593,-0.0478,0.2115,0.121318,32.511,-475.083067,-475.073606,-475.072662,-475.11822,9
54084,C(C=O)N(C=O)C(=N)N,3.9907,69.56,-0.2507,-0.0354,0.2154,0.122797,33.106,-471.2383,-471.228904,-471.22796,-471.273539,9
54085,NC(=O)C(CC=O)C=O,1.3482,66.96,-0.2606,-0.0489,0.2117,0.121121,32.879,-475.076901,-475.067375,-475.066431,-475.113247,9
54086,NC(=O)C(NC=O)C=O,1.5948,63.39,-0.2544,-0.0432,0.2112,0.111649,31.543,-491.150108,-491.141172,-491.140227,-491.184501,9
54087,NC(=O)C(OC=N)C=O,1.7889,65.55,-0.2577,-0.0472,0.2104,0.110067,32.566,-491.112341,-491.102888,-491.101944,-491.147568,9
54088,NC(=O)C(OC=O)C=O,2.544,60.91,-0.2685,-0.0551,0.2134,0.097819,31.575,-511.014478,-511.005225,-511.00428,-511.049452,9
54089,C(C=O)N(C=N)C(=O)N,6.2252,70.37,-0.2429,-0.0202,0.2227,0.123462,32.834,-471.248464,-471.239141,-471.238197,-471.283554,9
54090,C(C=O)N(C=O)C(=O)N,2.6824,64.37,-0.2656,-0.0652,0.2004,0.111726,31.358,-491.150055,-491.14108,-491.140136,-491.18467,9
54091,CC(=O)C1(C)C2CC1C2,2.5645,82.44,-0.2341,-0.0087,0.2255,0.181277,34.459,-387.057157,-387.04812,-387.047175,-387.090904,9
54092,CC(=O)C1(C)C2CC1O2,2.1728,75.26,-0.2376,-0.0189,0.2187,0.156415,33.472,-422.972407,-422.963447,-422.962502,-423.006356,9
54093,CC(=O)C1(C)C2CN1C2,1.6284,79.1,-0.2369,-0.0152,0.2217,0.169506,33.737,-403.08295,-403.073953,-403.073009,-403.116902,9
54094,CC(=O)C1(O)C2CC1C2,2.9925,75.64,-0.2396,-0.0166,0.223,0.157421,33.388,-422.986737,-422.977908,-422.976964,-423.020494,9
54095,CC(=O)C1(O)C2CC1N2,1.613,72.06,-0.2299,-0.0259,0.204,0.146388,32.443,-439.022542,-439.013926,-439.012981,-439.056244,9
54096,CC(=O)C1(O)C2CC1O2,1.2747,68.62,-0.2473,-0.0299,0.2174,0.133581,31.492,-458.904806,-458.896561,-458.895617,-458.938019,9
54097,CC1(C2CC1C2)C(N)=O,3.3326,78.96,-0.2363,0.0354,0.2716,0.170985,34.137,-403.130022,-403.121115,-403.120171,-403.163733,9
54098,CC1(C2CC1[NH2+]2)C([O-])=O,6.0361,72.12,-0.2487,0.0173,0.266,0.148501,30.166,-439.052058,-439.044311,-439.043367,-439.084479,9
54099,CC1(C2CC1O2)C(N)=O,2.6534,72.33,-0.2391,0.0215,0.2606,0.147313,32.15,-439.045914,-439.037622,-439.036678,-439.079232,9
54100,CC1(C2CN1C2)C(N)=O,2.1738,75.6,-0.2392,0.0307,0.2699,0.159917,32.928,-419.158437,-419.149964,-419.14902,-419.191274,9
54101,CC1(C2C[NH+]1C2)C([O-])=O,9.7651,72.74,-0.1945,0.0208,0.2153,0.148034,30.893,-439.005711,-438.997673,-438.996729,-439.038349,9
54102,NC(=O)C1(N)C2CC1N2,3.3571,72.15,-0.227,0.0215,0.2485,0.149265,32.638,-435.213862,-435.205407,-435.204463,-435.246987,9
54103,NC(=O)C1(N)C2CC1O2,2.3382,68.7,-0.2422,0.0155,0.2577,0.136625,31.652,-455.096782,-455.088773,-455.087829,-455.129248,9
54104,NC(=O)C1(O)C2CC1C2,2.457,72.2,-0.2367,0.018,0.2547,0.148193,32.313,-439.061813,-439.05363,-439.052686,-439.094528,9
54105,NC(=O)C1(O)C2CC1N2,3.4481,68.76,-0.2318,0.0104,0.2422,0.136692,31.685,-455.09625,-455.088092,-455.087148,-455.129123,9
54106,NC(=O)C1(O)C2CC1O2,1.8249,65.13,-0.2497,0.012,0.2617,0.123913,30.641,-474.980218,-474.972416,-474.971472,-475.012993,9
54107,[NH3+]C1(C2CC1C2)C([O-])=O,4.8787,71.72,-0.2487,0.01,0.2587,0.149446,30.581,-439.059303,-439.051644,-439.0507,-439.091531,9
54108,NC1(C2CC1[NH2+]2)C([O-])=O,5.1588,68.54,-0.245,0.0115,0.2565,0.137654,29.62,-455.103455,-455.09589,-455.094946,-455.135516,9
54109,[NH3+]C1(C2CC1O2)C([O-])=O,5.9058,64.66,-0.2427,0.0043,0.2469,0.124159,30.059,-474.967055,-474.959338,-474.958394,-474.999337,9
54110,OC1(C2CC1[NH2+]2)C([O-])=O,4.7939,65.2,-0.2712,0.0026,0.2737,0.125252,28.202,-474.991812,-474.984756,-474.983812,-475.023271,9
54111,CC(=O)C1(C)C2CCC12,2.6001,83.13,-0.2288,-0.0089,0.2198,0.181344,34.982,-387.083301,-387.074171,-387.073227,-387.11786,9
54112,CC(=O)C1(C)C2CCN12,1.0234,78.56,-0.235,-0.0241,0.2109,0.169147,34.492,-403.121515,-403.112236,-403.111292,-403.155723,9
54113,CC(=O)C1(C)C2COC12,2.5961,74.9,-0.2331,-0.0135,0.2196,0.1568,33.671,-422.999325,-422.990175,-422.98923,-423.033427,9
54114,CC(=O)C1(O)C2CCC12,2.194,76.44,-0.2285,-0.0134,0.215,0.15738,33.963,-423.009433,-423.00057,-422.999626,-423.04302,9
54115,CC(=O)C1(O)C2COC12,2.8674,69.65,-0.2271,-0.0169,0.2102,0.13315,32.442,-458.92125,-458.912606,-458.911661,-458.954613,9
54116,CC1(C2CCC12)C(N)=O,3.1687,79.73,-0.2403,0.0347,0.275,0.171093,34.643,-403.158749,-403.149707,-403.148763,-403.19243,9
54117,CC1(C2CCN12)C(N)=O,3.1962,75.87,-0.2335,0.028,0.2615,0.159836,33.348,-419.201207,-419.192582,-419.191638,-419.23425,9
54118,CC1(C2C[NH2+]C12)C([O-])=O,13.871,75.63,-0.1777,-0.0174,0.1603,0.147395,32.036,-439.017693,-439.009064,-439.00812,-439.051521,9
54119,CC1(C2COC12)C(N)=O,3.2649,72.56,-0.2371,0.0254,0.2625,0.147011,33.054,-439.074959,-439.066252,-439.065307,-439.108188,9
54120,NC(=O)C1(O)C2CCC12,2.5807,72.55,-0.2305,0.0269,0.2573,0.14785,32.993,-439.083562,-439.075196,-439.074252,-439.116233,9
54121,NC(=O)C1(O)C2COC12,3.62,65.63,-0.2268,0.0211,0.2479,0.123604,31.407,-474.993669,-474.98555,-474.984606,-475.026241,9
54122,[NH3+]C1(C2CCC12)C([O-])=O,5.3861,71.68,-0.2448,0.0229,0.2677,0.148796,31.521,-439.091395,-439.083288,-439.082344,-439.124049,9
54123,NC1(C2C[NH2+]C12)C([O-])=O,12.5643,70.35,-0.1819,0.0005,0.1824,0.137736,30.177,-455.080937,-455.073102,-455.072158,-455.113323,9
54124,[NH3+]C1(C2COC12)C([O-])=O,4.4497,64.74,-0.2531,0.0121,0.2651,0.124965,29.756,-475.006861,-474.99911,-474.998166,-475.039159,9
54125,OC1(C2C[NH2+]C12)C([O-])=O,12.6133,66.17,-0.1937,-0.011,0.1826,0.124957,28.813,-474.966701,-474.959108,-474.958164,-474.999015,9
54126,CC(=O)C1(C)CC(=N)O1,0.8682,73.63,-0.2515,-0.0297,0.2218,0.144735,34.154,-439.113373,-439.104005,-439.103061,-439.148198,9
54127,CC(=O)C1(CC(=O)C1)C,3.7824,76.45,-0.2448,-0.0224,0.2224,0.155629,35.175,-423.060779,-423.051219,-423.050275,-423.095747,9
54128,CC(=O)C1(C)CC(=O)N1,1.5897,72.97,-0.2464,-0.0273,0.2192,0.144838,34.646,-439.133271,-439.12378,-439.122836,-439.168,9
54129,CC(=O)C1(C)CC(=O)O1,1.4154,68.6,-0.261,-0.0348,0.2262,0.132658,33.159,-459.017765,-459.008548,-459.007604,-459.052582,9
54130,CC(=O)C1(CC(=O)C1)O,3.5001,69.76,-0.2497,-0.0302,0.2195,0.131617,34.188,-458.986984,-458.977588,-458.976644,-459.022043,9
54131,CC1(CC(=[NH2+])N1)C([O-])=O,6.3777,70.28,-0.2379,0.009,0.247,0.135141,33.647,-455.182135,-455.173073,-455.172128,-455.215987,9
54132,CC1(CC(=N)O1)C(N)=O,2.136,70.08,-0.251,0.015,0.266,0.134906,33.497,-455.188687,-455.17968,-455.178736,-455.222713,9
54133,CC1(CC(=O)C1)C(=O)N,5.1129,72.96,-0.2423,-0.0159,0.2265,0.145617,34.702,-439.133169,-439.12382,-439.122876,-439.167786,9
54134,CC1(CC(=O)N1)C(N)=O,2.1117,69.26,-0.2465,0.0137,0.2603,0.134966,33.911,-455.207599,-455.198478,-455.197533,-455.241693,9
54135,CC1(CC(=O)O1)C(N)=O,1.3274,65.0,-0.2598,-0.0014,0.2584,0.122933,32.432,-475.093289,-475.08448,-475.083535,-475.127164,9
54136,C1C(=O)CC1(C(=O)N)O,3.9514,66.04,-0.2494,-0.0276,0.2218,0.121385,33.81,-475.062212,-475.052957,-475.052013,-475.096962,9
54137,CC(=O)C1(C)CC1(C)C,2.5561,86.43,-0.236,-0.0106,0.2253,0.201692,40.628,-388.309881,-388.298828,-388.297883,-388.345748,9
54138,CC(=O)C1(C)CC1(C)O,1.7641,79.98,-0.2394,-0.0129,0.2265,0.178287,39.317,-424.242213,-424.231666,-424.230722,-424.277136,9
54139,CC(=O)C1(C)NC1(C)C,2.5251,83.03,-0.2296,-0.0109,0.2187,0.190282,39.856,-404.357797,-404.346904,-404.34596,-404.39333,9
54140,CC(=O)C1(C)OC1(C)C,1.5014,79.22,-0.2388,-0.0186,0.2201,0.177059,39.445,-424.244834,-424.233809,-424.232865,-424.280789,9
54141,CC(=O)C1(O)CC1(C)C,2.1217,80.51,-0.2346,-0.0143,0.2203,0.178294,39.279,-424.243104,-424.232589,-424.231645,-424.277926,9
54142,CC(=O)C1(O)CC1(C)O,2.7033,73.81,-0.238,-0.0135,0.2245,0.155087,37.478,-460.171962,-460.162062,-460.161118,-460.20613,9
54143,CC1(C)CC1(C)C(N)=O,3.176,82.75,-0.2377,0.0309,0.2686,0.191901,39.916,-404.38351,-404.372854,-404.37191,-404.418652,9
54144,CC1(C)CC1([NH3+])C([O-])=O,5.3526,75.58,-0.2449,0.0197,0.2646,0.169855,36.738,-440.317444,-440.30784,-440.306896,-440.351313,9
54145,CC1(C)CC1(O)C(N)=O,2.7056,76.57,-0.2368,0.0269,0.2637,0.168624,38.446,-440.317125,-440.307033,-440.306089,-440.351287,9
54146,CC1(C)NC1(C)C(N)=O,2.2598,79.08,-0.236,0.0216,0.2576,0.180417,39.111,-420.428426,-420.417881,-420.416937,-420.463554,9
54147,CC1(C)OC1(C)C(N)=O,2.1952,75.62,-0.2401,0.025,0.2651,0.167447,38.659,-440.321554,-440.311017,-440.310073,-440.356536,9
54148,CC1([NH3+])CC1(C)C([O-])=O,6.3389,75.89,-0.2445,0.0282,0.2727,0.169865,36.33,-440.318925,-440.309366,-440.308421,-440.352855,9
54149,CC1([NH3+])CC1(N)C([O-])=O,5.3065,72.54,-0.2442,0.0248,0.269,0.159219,35.769,-456.367966,-456.358578,-456.357634,-456.401676,9
54150,CC1([NH3+])CC1(O)C([O-])=O,5.3065,69.37,-0.2457,0.0138,0.2595,0.146436,34.624,-476.250646,-476.241694,-476.24075,-476.283743,9
54151,CC1(O)CC1(C)C(N)=O,3.303,76.24,-0.2353,0.0303,0.2656,0.169057,37.947,-440.313806,-440.303931,-440.302987,-440.347884,9
54152,CC1(O)CC1([NH3+])C([O-])=O,5.2741,68.61,-0.2378,0.0076,0.2454,0.146479,34.845,-476.249812,-476.24079,-476.239846,-476.28304,9
54153,CC1(O)CC1(O)C(N)=O,4.0392,69.83,-0.2287,0.0156,0.2443,0.14544,36.39,-476.248452,-476.239045,-476.238101,-476.281888,9
54154,CC(=O)C1(C)CC1C#C,2.6314,83.35,-0.2403,-0.0156,0.2247,0.155661,36.799,-385.870318,-385.860425,-385.859481,-385.904882,9
54155,CC(=O)C1(C)CC1C#N,4.0819,77.62,-0.2569,-0.031,0.2259,0.145458,34.64,-401.976994,-401.967491,-401.966547,-402.011356,9
54156,CC(=O)C1(C)NC1C#C,2.4509,79.57,-0.2386,-0.0194,0.2191,0.144003,35.992,-401.911536,-401.901706,-401.900762,-401.94623,9
54157,CC(=O)C1(C)NC1C#N,4.4476,74.05,-0.2555,-0.0357,0.2198,0.133557,33.983,-418.016545,-418.007006,-418.006061,-418.051368,9
54158,CC(=O)C1(C)OC1C#C,1.5222,75.59,-0.2487,-0.0294,0.2193,0.130926,35.419,-421.794113,-421.784273,-421.783328,-421.828895,9
54159,CC(=O)C1(C)OC1C#N,2.9802,70.22,-0.265,-0.047,0.218,0.120445,33.438,-437.896937,-437.887384,-437.886439,-437.931765,9
54160,CC(=O)C1(O)CC1C#C,2.5205,76.14,-0.2369,-0.0204,0.2165,0.131495,35.742,-421.79545,-421.785729,-421.784785,-421.83002,9
54161,CC(=O)C1(O)CC1C#N,6.0351,70.68,-0.2571,-0.0368,0.2203,0.121191,33.65,-437.901664,-437.892293,-437.891348,-437.936105,9
54162,CC1(CC1C#C)C(N)=O,3.4914,80.31,-0.2442,0.0144,0.2586,0.14529,36.428,-401.946736,-401.93685,-401.935906,-401.981547,9
54163,CC1(CC1C#N)C(N)=O,4.7704,74.45,-0.2657,-0.003,0.2626,0.135255,34.168,-418.054341,-418.044972,-418.044028,-418.088581,9
54164,CC1(NC1C#C)C(N)=O,3.7391,76.87,-0.2479,0.0019,0.2498,0.134121,35.434,-417.988535,-417.978898,-417.977954,-418.022863,9
54165,CC1(NC1C#N)C(N)=O,5.2068,71.06,-0.2763,-0.0167,0.2596,0.123901,33.275,-434.094506,-434.085312,-434.084367,-434.128518,9
54166,CC1(OC1C#C)C(N)=O,2.0279,72.75,-0.2486,-0.0058,0.2429,0.121267,34.583,-437.869712,-437.860299,-437.859354,-437.903832,9
54167,CC1(OC1C#N)C(N)=O,3.8113,67.15,-0.2671,-0.0274,0.2397,0.11084,32.577,-453.972454,-453.963388,-453.962444,-454.006418,9
54168,NC(=O)C1(N)CC1C#N,7.2294,71.12,-0.2458,0.0052,0.251,0.124449,33.556,-434.095901,-434.086826,-434.085881,-434.129751,9
54169,NC(=O)C1(O)CC1C#C,3.0853,72.31,-0.2378,0.0169,0.2547,0.121861,34.897,-437.868794,-437.859548,-437.858603,-437.902558,9
54170,NC(=O)C1(O)CC1C#N,6.4317,66.99,-0.2581,0.0001,0.2582,0.111629,32.749,-453.975483,-453.966616,-453.965672,-454.009068,9
54171,[NH3+]C1(CC1C#C)C([O-])=O,4.9563,72.27,-0.253,-0.0026,0.2504,0.123264,33.085,-437.876543,-437.867734,-437.86679,-437.910091,9
54172,CC(=O)C1(C)CC1C=O,4.201,77.91,-0.2414,-0.0359,0.2055,0.155869,35.524,-423.051359,-423.041539,-423.040594,-423.086445,9
54173,CC(=O)C1(C)CN1C=O,1.0002,74.65,-0.2501,-0.0347,0.2154,0.144216,34.563,-439.103136,-439.093322,-439.092378,-439.138387,9
54174,CC(=O)C1(C)NC1C=O,3.8119,74.4,-0.2515,-0.0399,0.2116,0.14381,35.018,-439.08939,-439.079433,-439.078489,-439.124898,9
54175,CC(=O)C1(C)OC1C=O,2.6043,70.66,-0.2604,-0.0521,0.2083,0.130706,34.462,-458.970426,-458.960483,-458.959538,-459.005941,9
54176,CC(=O)C1(O)CC1C=O,4.6642,71.13,-0.2431,-0.0402,0.2029,0.131706,34.58,-458.975416,-458.965742,-458.964798,-459.010397,9
54177,CC1(CC1C=O)C(N)=O,4.799,74.89,-0.2501,-0.0292,0.2208,0.145697,35.05,-439.123561,-439.113952,-439.113008,-439.158249,9
54178,CC1(CN1C=[NH2+])C([O-])=O,2.474,68.08,-0.259,0.0038,0.2628,0.136531,31.418,-455.166131,-455.157874,-455.156929,-455.19867,9
54179,CC1(CN1C=O)C(N)=O,1.5342,70.86,-0.2501,-0.0168,0.2333,0.13432,33.898,-455.177571,-455.168163,-455.167219,-455.211984,9
54180,CC1(NC1C=O)C(N)=O,4.3628,71.2,-0.2512,-0.0396,0.2116,0.134246,34.243,-455.167385,-455.15788,-455.156936,-455.201956,9
54181,CC1(OC1C=O)C(N)=O,2.8122,67.2,-0.2567,-0.0567,0.2001,0.121375,33.334,-475.045943,-475.036629,-475.035685,-475.08018,9
54182,NC(=O)C1(O)CC1C=O,5.1084,67.33,-0.2399,-0.0225,0.2174,0.12212,33.689,-475.050225,-475.041037,-475.040093,-475.084363,9
54183,CC(=O)C1(C)CC2CC12,2.6124,81.8,-0.2316,-0.0076,0.2241,0.180761,35.318,-387.0843,-387.074977,-387.074033,-387.118388,9
54184,CC(=O)C1(C)CC2CN12,1.3377,78.42,-0.2377,-0.0182,0.2195,0.169071,34.524,-403.126408,-403.117245,-403.116301,-403.160348,9
54185,CC(=O)C1(C)CC2NC12,3.34,78.85,-0.2265,-0.0048,0.2217,0.169655,34.404,-403.123458,-403.114487,-403.113543,-403.157293,9
54186,CC(=O)C1(C)CC2OC12,2.8933,74.92,-0.2374,-0.0131,0.2243,0.156892,33.682,-423.007388,-422.998515,-422.997571,-423.040994,9
54187,CC(=O)C1(C)CN2CC12,2.2954,78.28,-0.2309,-0.0161,0.2148,0.169096,34.399,-403.121009,-403.111762,-403.110818,-403.155329,9
54188,CC(=O)C1(C)OC2CC12,1.9027,74.68,-0.2341,-0.0156,0.2184,0.156064,34.142,-423.005783,-422.996608,-422.995664,-423.04006,9
54189,CC(=O)C1(O)CC2CC12,2.9317,75.17,-0.2331,-0.0138,0.2193,0.157184,34.097,-423.013346,-423.004428,-423.003484,-423.046934,9
54190,CC(=O)C1(O)CC2NC12,2.8552,72.41,-0.2389,-0.0233,0.2156,0.146193,32.723,-439.055911,-439.04742,-439.046476,-439.088951,9
54191,CC(=O)C1(O)CC2OC12,1.8133,68.38,-0.2555,-0.031,0.2245,0.13335,32.014,-458.939729,-458.931288,-458.930344,-458.972824,9
54192,CC(=O)C1(O)CN2CC12,2.0167,71.35,-0.2355,-0.0239,0.2116,0.14554,33.153,-439.049085,-439.040296,-439.039352,-439.082698,9
54193,CC1(CC2CC12)C(N)=O,3.1839,78.23,-0.241,0.0317,0.2727,0.170326,35.118,-403.15626,-403.147031,-403.146086,-403.190317,9
54194,CC1(CC2CN12)C(N)=O,2.9693,75.08,-0.2341,0.0367,0.2708,0.159257,33.712,-419.201982,-419.193219,-419.192275,-419.235484,9
54195,CC1(CC2NC12)C(N)=O,2.4452,74.91,-0.2298,0.0306,0.2604,0.158923,34.346,-419.196283,-419.187193,-419.186249,-419.230234,9
54196,CC1(CC2OC12)C(N)=O,3.6713,70.88,-0.2485,0.0241,0.2725,0.146052,33.627,-439.079629,-439.070622,-439.069678,-439.113645,9
54197,CC1([NH2+]C2CC12)C([O-])=O,4.9762,70.97,-0.2439,0.0208,0.2647,0.148088,31.302,-439.084837,-439.076757,-439.075813,-439.11739,9
54198,CC1(OC2CC12)C(N)=O,2.4933,71.28,-0.2329,0.031,0.2639,0.146602,33.265,-439.082507,-439.073856,-439.072912,-439.115602,9
54199,NC(=O)C1(N)CN2CC12,3.3099,71.36,-0.2267,0.0228,0.2495,0.148879,32.906,-435.243989,-435.235548,-435.234603,-435.276824,9
54200,NC(=O)C1(O)CC2CC12,3.2216,71.64,-0.2334,0.0281,0.2614,0.147405,33.385,-439.088084,-439.079552,-439.078608,-439.121002,9
54201,NC(=O)C1(O)CC2NC12,4.6586,68.58,-0.2228,0.0249,0.2477,0.135697,32.637,-455.119851,-455.111444,-455.1105,-455.152795,9
54202,NC(=O)C1(O)CC2OC12,4.544,64.61,-0.2375,0.0181,0.2556,0.122781,32.015,-475.003687,-474.995298,-474.994354,-475.036705,9
54203,NC(=O)C1(O)CN2CC12,2.9756,67.8,-0.2358,0.0188,0.2546,0.135778,32.457,-455.124221,-455.115814,-455.11487,-455.157129,9
54204,[NH3+]C1(CC2CC12)C([O-])=O,4.8279,70.95,-0.2487,0.0192,0.268,0.148789,31.501,-439.088634,-439.080584,-439.07964,-439.121275,9
54205,[NH3+]C1(CC2NC12)C([O-])=O,3.9447,67.58,-0.2521,0.0147,0.2668,0.137493,30.577,-455.129587,-455.121733,-455.120789,-455.162037,9
54206,[NH3+]C1(CC2OC12)C([O-])=O,3.2149,63.68,-0.261,0.0062,0.2671,0.124559,29.964,-475.011521,-475.003711,-475.002767,-475.044005,9
54207,[NH3+]C1(CN2CC12)C([O-])=O,5.5125,67.52,-0.2463,0.0087,0.255,0.136879,30.759,-455.121937,-455.113932,-455.112988,-455.154652,9
54208,CC(=O)C1(C)CC=CC1,2.489,82.8,-0.2377,-0.0089,0.2288,0.181128,35.416,-387.128244,-387.118771,-387.117827,-387.162885,9
54209,CC(=O)C1(C)CN=CO1,2.2683,71.46,-0.2444,-0.0247,0.2197,0.146003,32.736,-439.125239,-439.116151,-439.115206,-439.160294,9
54210,CC(=O)C1(O)CC=CC1,2.4877,76.38,-0.2401,-0.0143,0.2258,0.157426,34.212,-423.058432,-423.049334,-423.04839,-423.093128,9
54211,CC1(CC=CC1)C(N)=O,3.2738,79.16,-0.2377,0.027,0.2646,0.170705,35.16,-403.200958,-403.191531,-403.190587,-403.235823,9
54212,CC1(C[NH+]=CN1)C([O-])=O,5.3475,68.94,-0.2352,0.0036,0.2388,0.137039,31.108,-455.200248,-455.191899,-455.190954,-455.233373,9
54213,CC1(CN=CO1)C(N)=O,3.1438,67.9,-0.2451,0.0144,0.2595,0.136181,32.128,-455.200199,-455.191487,-455.190543,-455.23401,9
54214,NC(=O)C1(O)CC=CC1,2.9394,72.75,-0.239,0.0162,0.2552,0.147427,33.698,-439.134202,-439.125352,-439.124407,-439.168263,9
54215,[NH3+]C1(CC=CC1)C([O-])=O,4.8592,71.93,-0.2484,0.0097,0.2581,0.149083,31.632,-439.132217,-439.12402,-439.123076,-439.16516,9
54216,CC(=O)C1(C)CCC1=O,1.9201,76.71,-0.2411,-0.0433,0.1978,0.155989,35.096,-423.063603,-423.053844,-423.0529,-423.099005,9
54217,CC(=O)C1(C)CNC1=O,2.5156,73.01,-0.2445,-0.023,0.2215,0.145641,34.251,-439.133113,-439.123559,-439.122615,-439.167681,9
54218,CC(=O)C1(C)COC1=N,2.031,73.19,-0.2536,-0.0277,0.2259,0.145604,33.745,-439.108166,-439.098824,-439.09788,-439.142502,9
54219,CC(=O)C1(C)COC1=O,3.2284,68.42,-0.2604,-0.0384,0.2219,0.133617,32.701,-459.012017,-459.00281,-459.001866,-459.046321,9
54220,CC(=O)C1(C)NCC1=O,4.0354,73.26,-0.2349,-0.0424,0.1924,0.144342,34.552,-439.099849,-439.090162,-439.089218,-439.135065,9
54221,CC(=O)C1(C)OCC1=O,2.9798,69.85,-0.2465,-0.0523,0.1942,0.131563,33.696,-458.981121,-458.97156,-458.970616,-459.01608,9
54222,CC(=O)C1(O)CCC1=O,1.0283,69.97,-0.2481,-0.0459,0.2022,0.132479,33.765,-458.988784,-458.979505,-458.978561,-459.023033,9
54223,CC(=O)C1(O)CNC1=N,2.8739,70.66,-0.2391,-0.0226,0.2165,0.133875,34.119,-455.150692,-455.141291,-455.140347,-455.185014,9
54224,CC(=O)C1(O)CNC1=O,2.1284,66.14,-0.2455,-0.0321,0.2135,0.121574,33.255,-475.055416,-475.045954,-475.04501,-475.090183,9
54225,CC(=O)C1(O)COC1=N,1.8615,66.31,-0.2524,-0.0367,0.2157,0.121551,32.761,-475.030902,-475.021672,-475.020728,-475.065329,9
54226,CC(=O)C1(O)COC1=O,3.1404,61.84,-0.2651,-0.0499,0.2152,0.109426,31.758,-494.932603,-494.923499,-494.922555,-494.967106,9
54227,CC1(CCC1=O)C(N)=O,1.6507,72.79,-0.2416,-0.0362,0.2054,0.146286,34.163,-439.137462,-439.128199,-439.127255,-439.171763,9
54228,CC1(CNC1=[NH2+])C([O-])=O,8.3578,72.8,-0.2068,-0.0331,0.1737,0.13473,32.863,-455.162074,-455.153184,-455.15224,-455.195605,9
54229,CC1(CNC1=O)C(N)=O,1.6779,68.99,-0.2456,0.0105,0.2561,0.135969,33.261,-455.207927,-455.198846,-455.197902,-455.241801,9
54230,CC1(COC1=N)C(N)=O,1.3236,69.44,-0.2521,0.0054,0.2575,0.135833,32.858,-455.184025,-455.175096,-455.174152,-455.217797,9
54231,CC1(COC1=O)C(N)=O,1.5564,64.59,-0.2602,-0.0098,0.2503,0.123773,31.907,-475.086693,-475.077865,-475.07692,-475.120466,9
54232,CC1(NCC1=O)C(N)=O,1.3372,69.36,-0.2442,-0.0408,0.2034,0.134824,33.541,-455.17754,-455.168351,-455.167407,-455.211629,9
54233,CC1(OCC1=O)C(N)=O,4.0158,66.05,-0.2466,-0.0421,0.2045,0.121878,32.874,-475.056203,-475.0471,-475.046156,-475.090311,9
54234,NC(=N)C1(O)COC1=O,3.3371,62.35,-0.2609,-0.0238,0.237,0.112377,31.393,-491.100876,-491.092321,-491.091377,-491.134233,9
54235,NC(=O)C1(N)CNC1=O,0.9659,65.74,-0.2351,0.0061,0.2412,0.125028,32.869,-471.249634,-471.240592,-471.239648,-471.283773,9
54236,NC(=O)C1(N)COC1=N,1.4085,66.26,-0.2413,-0.0004,0.2409,0.124941,32.4,-471.225705,-471.21685,-471.215906,-471.259679,9
54237,NC(=O)C1(N)COC1=O,1.7223,61.37,-0.2492,-0.0158,0.2333,0.112806,31.497,-491.127401,-491.118619,-491.117675,-491.161475,9
54238,NC(=O)C1(O)CCC1=O,1.9338,65.99,-0.2491,-0.0335,0.2156,0.12292,32.825,-475.063399,-475.054613,-475.053669,-475.09689,9
54239,NC(=O)C1(O)CNC1=N,2.6261,67.09,-0.2408,0.0157,0.2565,0.124053,33.349,-471.224174,-471.215153,-471.214209,-471.257999,9
54240,NC(=O)C1(O)CNC1=O,2.9538,62.45,-0.2473,0.0043,0.2516,0.111919,32.421,-491.129252,-491.120266,-491.119322,-491.163269,9
54241,NC(=O)C1(O)COC1=N,2.9744,62.7,-0.2528,-0.0015,0.2513,0.111759,31.991,-491.104888,-491.096065,-491.095121,-491.138802,9
54242,NC(=O)C1(O)COC1=O,4.3096,58.09,-0.2637,-0.0222,0.2415,0.099538,31.087,-511.006899,-510.998059,-510.997115,-511.041284,9
54243,NC1(CNC1=[NH2+])C([O-])=O,0.4099,67.98,-0.1843,0.0413,0.2256,0.122475,34.801,-471.222116,-471.211675,-471.210731,-471.259634,9
54244,CC(=O)C1(C)CCC=C1,2.4029,83.95,-0.2267,-0.0099,0.2168,0.181238,35.526,-387.129357,-387.119835,-387.118891,-387.164013,9
54245,CC(=O)C1(C)COC=N1,1.4931,72.2,-0.2404,-0.0186,0.2218,0.146247,32.715,-439.124137,-439.115017,-439.114073,-439.158647,9
54246,CC(=O)C1(C)OCC=C1,2.6462,77.1,-0.2241,-0.0205,0.2036,0.156747,34.18,-423.054559,-423.045261,-423.044316,-423.088949,9
54247,CC(=O)C1(O)CCC=C1,2.9139,77.53,-0.2385,-0.0208,0.2177,0.157551,34.328,-423.058278,-423.049033,-423.048088,-423.092773,9
54248,CC1(CCC=C1)C(N)=O,3.5183,80.38,-0.2279,0.0104,0.2384,0.171092,35.037,-403.202879,-403.193587,-403.192643,-403.237318,9
54249,CC1(CNC=[NH+]1)C([O-])=O,5.35,68.95,-0.2352,0.0036,0.2388,0.137037,31.106,-455.200249,-455.191899,-455.190955,-455.233377,9
54250,CC1(COC=N1)C(N)=O,2.1165,68.68,-0.2401,0.0096,0.2497,0.136579,31.878,-455.200078,-455.191437,-455.190493,-455.233765,9
54251,CC1([NH2+]CC=C1)C([O-])=O,5.2336,72.82,-0.2338,-0.0043,0.2296,0.148385,31.708,-439.129978,-439.121596,-439.120652,-439.163157,9
54252,CC1(OCC=C1)C(N)=O,2.9728,73.4,-0.225,0.0051,0.23,0.14688,33.518,-439.129846,-439.120877,-439.119933,-439.163646,9
54253,NC(=O)C1(O)CCC=C1,3.1644,73.71,-0.2389,0.0003,0.2391,0.147835,33.521,-439.133459,-439.12465,-439.123706,-439.16723,9
54254,[NH3+]C1(CCC=C1)C([O-])=O,4.724,72.68,-0.2432,-0.0083,0.2349,0.149126,31.795,-439.131889,-439.123604,-439.12266,-439.164915,9
54255,CC(=O)C1(CCCC1)C,2.4984,84.55,-0.2379,-0.0094,0.2285,0.205244,36.924,-388.334627,-388.324724,-388.32378,-388.370566,9
54256,CC(=O)C1(C)CCCO1,2.0325,77.93,-0.2272,-0.0116,0.2156,0.180765,35.628,-424.263578,-424.253843,-424.252899,-424.298835,9
54257,CC(=O)C1(C)CCOC1,2.3839,77.59,-0.2418,-0.0137,0.228,0.18146,35.214,-424.254428,-424.2448,-424.243855,-424.289601,9
54258,CC(=O)C1(C)COCO1,2.0035,70.76,-0.2375,-0.0181,0.2195,0.157039,33.839,-460.185509,-460.176071,-460.175126,-460.220671,9
54259,CC(=O)C1(OCCO1)C,3.5704,71.22,-0.235,-0.0201,0.2149,0.156681,34.163,-460.187037,-460.17754,-460.176596,-460.222086,9
54260,CC(=O)C1(CCCC1)O,1.9464,78.19,-0.2329,-0.0135,0.2194,0.181425,35.858,-424.265143,-424.255469,-424.254525,-424.300538,9
54261,CC(=O)C1(O)CCOC1,1.5662,71.39,-0.2478,-0.0197,0.2281,0.157975,33.857,-460.184978,-460.175812,-460.174868,-460.219319,9
54262,CC1(CCCC1)C(=O)N,3.3444,80.89,-0.2377,0.0355,0.2732,0.194685,36.796,-404.406178,-404.396229,-404.395284,-404.44254,9
54263,CC1(CCC[NH2+]1)C([O-])=O,5.2084,73.78,-0.2434,0.0258,0.2691,0.172587,33.001,-440.337591,-440.328894,-440.327949,-440.371522,9
54264,CC1(CCCO1)C(N)=O,2.7865,74.29,-0.2276,0.0363,0.2639,0.171231,34.792,-440.339632,-440.330395,-440.329451,-440.373825,9
54265,CC1(CC[NH2+]C1)C([O-])=O,5.7378,74.05,-0.2476,0.0305,0.2781,0.172932,32.665,-440.333923,-440.325405,-440.32446,-440.36707,9
54266,CC1(CCOC1)C(N)=O,2.721,74.18,-0.2449,0.0286,0.2735,0.171199,34.855,-440.326274,-440.316737,-440.315793,-440.361646,9
54267,CC1(COCO1)C(N)=O,2.6073,67.26,-0.2402,0.0294,0.2696,0.14743,33.038,-476.260471,-476.251446,-476.250502,-476.294933,9
54268,CC1(OCCO1)C(=N)N,3.4678,72.75,-0.2371,0.0297,0.2667,0.159354,33.978,-456.35485,-456.345894,-456.34495,-456.388753,9
54269,CC1(OCCO1)C(=O)N,4.0673,67.8,-0.2319,0.0242,0.2562,0.14702,33.255,-476.260575,-476.251582,-476.250638,-476.294881,9
54270,C1CCC(C1)(C(=O)N)O,3.0195,74.62,-0.2401,0.0375,0.2776,0.171141,35.446,-440.340601,-440.331091,-440.330146,-440.375805,9
54271,NC(=O)C1(O)CCOC1,2.3113,67.58,-0.2476,0.0277,0.2753,0.148113,33.231,-476.26074,-476.251901,-476.250957,-476.294502,9
54272,[NH3+]C1(CCCC1)C([O-])=O,5.2331,73.54,-0.2445,0.0244,0.2688,0.172768,33.392,-440.339705,-440.330739,-440.329795,-440.374625,9
54273,NC1(CC[NH2+]C1)C([O-])=O,4.7679,70.55,-0.2443,0.0268,0.2711,0.162094,32.208,-456.380496,-456.371988,-456.371044,-456.413758,9
54274,[NH3+]C1(CCOC1)C([O-])=O,4.1033,66.87,-0.2573,0.0135,0.2708,0.149534,31.365,-476.258467,-476.250108,-476.249163,-476.291861,9
54275,OC1(CC[NH2+]C1)C([O-])=O,4.8767,67.14,-0.2663,0.0161,0.2824,0.149623,30.883,-476.266282,-476.258315,-476.257371,-476.298809,9
54276,CC(=O)C1(CC1)CC#C,2.4842,81.28,-0.2434,-0.0117,0.2318,0.156254,35.911,-385.868227,-385.858591,-385.857646,-385.902899,9
54277,CC(=O)C1(CC#C)CN1,2.0886,77.64,-0.2557,-0.0262,0.2295,0.144951,34.967,-401.911213,-401.901625,-401.900681,-401.946091,9
54278,CC(=O)C1(CC#C)CO1,1.973,73.66,-0.249,-0.0265,0.2226,0.131531,34.622,-421.788688,-421.778993,-421.778049,-421.82391,9
54279,CC(=O)C1(CC1)CC#N,5.5225,76.14,-0.2576,-0.0247,0.2329,0.145758,34.02,-401.975089,-401.965669,-401.964724,-402.009975,9
54280,CC(=O)C1(CC#N)CN1,4.5229,72.98,-0.271,-0.0382,0.2328,0.134636,32.911,-418.018285,-418.009109,-418.008165,-418.052703,9
54281,CC(=O)C1(CC#N)CO1,3.4315,69.4,-0.2673,-0.0447,0.2226,0.121184,32.551,-437.897491,-437.888102,-437.887158,-437.932899,9
54282,C#CCC1(CC1)C(=O)N,3.0521,77.95,-0.2446,0.025,0.2696,0.146358,35.069,-401.941298,-401.932069,-401.931125,-401.975324,9
54283,NC(=O)C1(CC#C)CN1,2.8396,74.57,-0.2522,0.0116,0.2638,0.135358,34.029,-417.983312,-417.974256,-417.973312,-418.017224,9
54284,NC(=O)C1(CC#C)CO1,2.3548,69.98,-0.2495,0.013,0.2625,0.12188,33.816,-437.863305,-437.854085,-437.853141,-437.897684,9
54285,C1CC1(CC#N)C(=O)N,2.3402,72.89,-0.2583,0.0089,0.2672,0.135938,33.111,-418.048241,-418.039305,-418.038361,-418.082286,9
54286,NC(=O)C1(CC#N)CN1,3.2724,69.56,-0.2689,-0.0022,0.2667,0.12486,32.136,-434.089959,-434.081169,-434.080225,-434.123923,9
54287,NC(=O)C1(CC#N)CO1,4.9175,65.24,-0.2651,-0.0028,0.2623,0.111657,31.669,-453.970583,-453.961761,-453.960817,-454.004812,9
54288,CC(=O)C1(CC1)C(=O)C,1.0473,76.62,-0.2469,-0.0257,0.2211,0.1555,35.732,-423.056938,-423.0468,-423.045856,-423.093082,9
54289,CC(=O)C1(CC1)C(=O)N,2.2692,72.89,-0.2457,-0.0217,0.224,0.145643,35.024,-439.130243,-439.120552,-439.119607,-439.165827,9
54290,CC(=O)C1(CN1)C(=O)C,3.9416,73.1,-0.2434,-0.0345,0.2089,0.144189,34.917,-439.09395,-439.084103,-439.083159,-439.129343,9
54291,CC(=O)C1(CN1)C(N)=O,1.9235,69.79,-0.2518,-0.0283,0.2235,0.134989,33.663,-455.179357,-455.170115,-455.169171,-455.213773,9
54292,CC(=O)C1(CO1)C(=O)C,1.9444,69.4,-0.2502,-0.0411,0.2091,0.131287,34.134,-458.975388,-458.965629,-458.964685,-459.011367,9
54293,CC(=O)C1(CO1)C(N)=O,2.8817,65.69,-0.2514,-0.036,0.2153,0.121568,33.401,-475.050764,-475.04145,-475.040506,-475.085691,9
54294,NC(=[NH2+])C1(CC1)C([O-])=O,7.2979,70.22,-0.2528,0.0017,0.2544,0.136128,32.634,-455.187717,-455.179214,-455.17827,-455.220954,9
54295,NC(=[NH2+])C1(CN1)C([O-])=O,1.6999,71.19,-0.1793,0.0462,0.2255,0.122048,35.399,-471.210889,-471.200135,-471.199191,-471.249855,9
54296,NC(=N)C1(CO1)C(N)=O,4.4757,67.21,-0.2446,-0.0003,0.2444,0.124328,32.88,-471.224002,-471.215356,-471.214412,-471.257506,9
54297,NC(=[NH2+])C1(CO1)C([O-])=O,6.7356,63.23,-0.2613,-0.0173,0.2439,0.112113,30.77,-491.107511,-491.099344,-491.0984,-491.140423,9
54298,C1CC1(C(=O)N)C(=O)N,3.7541,69.48,-0.2456,0.0093,0.2549,0.135816,34.137,-455.208948,-455.199688,-455.198744,-455.243659,9
54299,C1C(N1)(C(=O)N)C(=O)N,1.9044,66.06,-0.2589,0.0032,0.2621,0.125521,32.387,-471.25895,-471.25037,-471.249426,-471.292202,9
54300,C1C(O1)(C(=O)N)C(=O)N,3.1519,62.46,-0.2527,-0.0092,0.2435,0.112127,32.087,-491.128681,-491.120054,-491.119109,-491.162221,9
54301,CC(=O)C1(CC1)C2CC2,2.845,83.36,-0.2401,-0.0109,0.2293,0.181402,35.432,-387.083843,-387.074589,-387.073645,-387.117882,9
54302,CC(=O)C1(CC1)C1CN1,1.3946,78.96,-0.2398,-0.015,0.2247,0.169924,34.447,-403.127701,-403.118468,-403.117524,-403.162295,9
54303,CC(=O)C1(CC1)C1CO1,2.3146,75.52,-0.2444,-0.0144,0.23,0.157154,33.77,-423.011172,-423.001977,-423.001033,-423.045572,9
54304,CC(=O)C1(CC1)N2CC2,2.9434,79.72,-0.2294,-0.0079,0.2216,0.169008,34.597,-403.121928,-403.112739,-403.111794,-403.156145,9
54305,CC(=O)C1(CN1)C1CC1,2.4568,79.57,-0.2457,-0.0187,0.227,0.169832,34.567,-403.128036,-403.11881,-403.117866,-403.162335,9
54306,CC(=O)C1(CN1)C1CN1,1.8852,75.76,-0.2433,-0.0286,0.2147,0.159287,33.189,-419.17407,-419.165104,-419.16416,-419.208132,9
54307,CC(=O)C1(CN1)C1CO1,2.7885,72.47,-0.2496,-0.0276,0.2219,0.145693,32.889,-439.047964,-439.038913,-439.037969,-439.082258,9
54308,CC(=O)C1(CO1)C1CC1,1.6593,75.43,-0.2448,-0.0219,0.2229,0.156791,33.938,-423.011912,-423.002637,-423.001692,-423.046517,9
54309,CC(=O)C1(CO1)C1CN1,3.2424,71.82,-0.2494,-0.0293,0.2201,0.145714,32.909,-439.050124,-439.041018,-439.040074,-439.084545,9
54310,CC(=O)C1(CO1)C1CO1,1.5927,68.27,-0.2519,-0.0318,0.2201,0.132631,32.269,-458.9309,-458.921771,-458.920827,-458.965766,9
54311,C1CC1C2(CC2)C(=O)N,3.5492,79.62,-0.2445,0.0249,0.2694,0.170933,35.163,-403.154264,-403.145136,-403.144192,-403.188155,9
54312,NC(=O)C1(CC1)C1CN1,2.532,75.44,-0.242,0.0263,0.2683,0.159904,33.925,-419.200081,-419.191154,-419.19021,-419.233964,9
54313,NC(=O)C1(CC1)C1CO1,3.175,71.66,-0.2483,0.0223,0.2706,0.1468,33.492,-439.081334,-439.072328,-439.071384,-439.115352,9
54314,C1CC1(C(=O)N)N2CC2,3.4343,76.04,-0.2323,0.036,0.2683,0.159316,33.797,-419.196382,-419.187632,-419.186688,-419.229757,9
54315,NC(=O)C1(CN1)C1CC1,3.2004,75.72,-0.2466,0.0181,0.2647,0.160281,33.687,-419.206194,-419.197346,-419.196402,-419.239983,9
54316,NC(=O)C1(CN1)C1CN1,1.5118,72.08,-0.2479,0.0108,0.2587,0.149456,32.494,-435.246894,-435.23828,-435.237336,-435.280427,9
54317,NC(=O)C1(CN1)C1CO1,4.3579,68.77,-0.2517,0.0125,0.2642,0.13581,32.293,-455.12461,-455.115824,-455.11488,-455.15835,9
54318,NC(=O)C1(CO1)C1CC1,2.1356,71.64,-0.2451,0.0189,0.264,0.147017,33.21,-439.086583,-439.077756,-439.076811,-439.120362,9
54319,NC(=O)C1(CO1)C1CN1,3.7175,68.04,-0.2482,0.0104,0.2586,0.135952,32.181,-455.124736,-455.116069,-455.115124,-455.158387,9
54320,NC(=O)C1(CO1)C1CO1,1.923,64.43,-0.2521,0.0086,0.2607,0.123015,31.449,-475.005561,-474.99697,-474.996026,-475.03929,9
54321,[O-]C(=O)C1(CC1)C1C[NH2+]1,6.1441,72.21,-0.2534,0.0265,0.2799,0.148466,31.074,-439.087198,-439.079088,-439.078143,-439.120147,9
54322,CC(=O)C1(CC1)NC=O,4.1374,73.22,-0.2411,-0.0159,0.2252,0.145608,34.06,-439.120003,-439.110617,-439.109673,-439.154643,9
54323,CC(=O)C1(CC1)OC=N,1.644,75.02,-0.2495,-0.0254,0.2241,0.144621,34.18,-439.088605,-439.079062,-439.078118,-439.12365,9
54324,CC(=O)C1(CC1)OC=O,1.6562,70.82,-0.2614,-0.0302,0.2312,0.132296,33.276,-458.985356,-458.975971,-458.975027,-459.020235,9
54325,CC(=O)C1(CC1)CC=O,1.9556,76.64,-0.2526,-0.0314,0.2212,0.155694,34.962,-423.044268,-423.034437,-423.033493,-423.080516,9
54326,CC(=O)C1(CC=O)CN1,2.6988,73.1,-0.252,-0.0403,0.2116,0.1452,33.686,-439.089942,-439.080496,-439.079552,-439.124878,9
54327,CC(=O)C1(CC=O)CO1,4.7609,69.71,-0.25,-0.0428,0.2072,0.131476,33.518,-458.9667,-458.957051,-458.956107,-459.002322,9
54328,C1CC1(C(=O)N)NC=O,3.1457,69.84,-0.2416,0.0023,0.2439,0.136267,32.7,-455.192835,-455.184067,-455.183122,-455.226576,9
54329,NC(=O)C1(CC1)OC=N,1.1926,71.17,-0.2506,0.0059,0.2565,0.134916,33.42,-455.162397,-455.153282,-455.152337,-455.196724,9
54330,C1CC1(C(=O)N)OC=O,6.8323,66.88,-0.2624,0.0009,0.2633,0.122281,32.782,-475.057181,-475.048135,-475.047191,-475.091645,9
54331,C1CC1(CC=O)C(=O)N,4.7084,72.45,-0.2382,-0.0148,0.2234,0.145678,34.662,-439.116061,-439.106357,-439.105413,-439.151801,9
54332,NC(=O)C1(CC=O)CN1,2.1797,69.66,-0.2554,-0.0472,0.2082,0.135955,32.426,-455.163889,-455.155068,-455.154124,-455.197756,9
54333,NC(=O)C1(CC=O)CO1,3.9055,65.57,-0.2524,-0.024,0.2284,0.121681,32.712,-475.042114,-475.032865,-475.031921,-475.077227,9
54334,[O-]C(=O)C1(CC1)NC=[NH2+],2.9258,68.99,-0.2379,0.0149,0.2528,0.137598,30.868,-455.169317,-455.161273,-455.160329,-455.202076,9
54335,CC(=O)C1(CCC1)C#C,2.1171,81.87,-0.2402,-0.0172,0.223,0.156452,35.419,-385.868411,-385.858818,-385.857874,-385.903047,9
54336,CC(=O)C1(CCC1)C#N,2.4531,76.52,-0.2639,-0.0352,0.2287,0.14622,33.292,-401.975838,-401.966589,-401.965645,-402.010382,9
54337,CC(=O)C1(CCN1)C#N,2.8046,73.49,-0.2481,-0.0463,0.2018,0.134807,32.609,-418.01132,-418.002212,-418.001267,-418.045628,9
54338,CC(=O)C1(CCO1)C#C,1.5436,75.01,-0.2403,-0.0303,0.21,0.132276,33.826,-421.787722,-421.77819,-421.777246,-421.822934,9
54339,CC(=O)C1(CCO1)C#N,2.6749,69.66,-0.2627,-0.0515,0.2112,0.121945,31.791,-437.891589,-437.882424,-437.88148,-437.926505,9
54340,CC(=O)C1(CNC1)C#N,2.4168,73.13,-0.2477,-0.0385,0.2091,0.134907,32.446,-418.010278,-418.001116,-418.000172,-418.044875,9
54341,CC(=O)C1(COC1)C#C,3.1544,74.51,-0.251,-0.0282,0.2228,0.132487,33.591,-421.783692,-421.774215,-421.773271,-421.818893,9
54342,CC(=O)C1(COC1)C#N,1.7712,69.46,-0.2747,-0.0473,0.2274,0.122274,31.46,-437.888996,-437.879927,-437.878983,-437.923877,9
54343,NC(=N)C1(CCO1)C#N,4.9745,70.37,-0.2559,-0.0055,0.2504,0.124382,31.939,-434.060421,-434.051631,-434.050687,-434.094614,9
54344,C#CC1(CCC1)C(=O)N,2.7769,78.61,-0.2411,0.0216,0.2627,0.146539,34.779,-401.941974,-401.932664,-401.93172,-401.977409,9
54345,C1CC(C1)(C#N)C(=O)N,0.6531,73.23,-0.2653,0.0015,0.2668,0.136398,32.596,-418.050001,-418.04112,-418.040176,-418.084133,9
54346,NC(=O)C1(CCN1)C#N,3.0132,69.39,-0.2532,-0.0097,0.2435,0.125156,31.804,-434.087824,-434.07911,-434.078166,-434.12159,9
54347,NC(=O)C1(CCO1)C#C,2.5316,71.11,-0.2389,0.0145,0.2534,0.122402,33.113,-437.861075,-437.851966,-437.851021,-437.895548,9
54348,NC(=O)C1(CCO1)C#N,5.5552,65.78,-0.2608,-0.0078,0.2529,0.112175,31.028,-453.965249,-453.956516,-453.955572,-453.999503,9
54349,C1C(CN1)(C#N)C(=O)N,0.6839,69.65,-0.2396,-0.0039,0.2357,0.124845,31.936,-434.082799,-434.073778,-434.072834,-434.118461,9
54350,C#CC1(COC1)C(=O)N,4.3026,71.16,-0.2499,0.008,0.2579,0.122712,32.906,-437.857779,-437.848688,-437.847744,-437.89266,9
54351,C1C(CO1)(C#N)C(=O)N,2.0954,66.04,-0.2705,-0.0124,0.2581,0.112487,30.799,-453.96324,-453.954553,-453.953609,-453.997532,9
54352,[O-]C(=O)C1(CC[NH2+]1)C#C,5.1186,70.68,-0.251,0.0024,0.2533,0.123779,31.368,-437.861808,-437.853309,-437.852365,-437.895354,9
54353,[O-]C(=O)C1(C[NH2+]C1)C#C,5.5293,70.57,-0.2609,0.009,0.2699,0.124214,31.056,-437.85594,-437.847746,-437.846802,-437.888685,9
54354,CC(=O)C1(CCC1)C=O,3.2894,76.16,-0.2462,-0.0336,0.2125,0.156394,34.186,-423.045794,-423.036153,-423.035209,-423.081107,9
54355,CC(=O)C1(CCN1)C=O,2.5547,72.75,-0.2338,-0.0398,0.194,0.145299,33.425,-439.084984,-439.075597,-439.074653,-439.119635,9
54356,CC(=O)C1(CCO1)C=O,2.8654,68.96,-0.243,-0.0487,0.1944,0.132233,32.717,-458.966158,-458.956677,-458.955733,-459.001445,9
54357,CC(=O)C1(COC1)C=O,1.0033,69.52,-0.2626,-0.0652,0.1974,0.132451,32.362,-458.961236,-458.95172,-458.950776,-458.997076,9
54358,C1CC(C1)(C=O)C(=O)N,1.894,72.96,-0.2478,-0.043,0.2048,0.147236,32.829,-439.12139,-439.112534,-439.111589,-439.155507,9
54359,NC(=O)C1(CCN1)C=O,1.5409,69.3,-0.2413,-0.046,0.1952,0.136019,32.104,-455.165913,-455.157157,-455.156213,-455.199624,9
54360,NC(=O)C1(CCO1)C=O,4.327,65.16,-0.2451,-0.0373,0.2078,0.122576,31.902,-475.041157,-475.032068,-475.031124,-475.076061,9
54361,C1C(CO1)(C=O)C(=O)N,1.9912,65.46,-0.2572,-0.0512,0.206,0.123454,31.037,-475.037148,-475.028473,-475.027529,-475.071692,9
54362,CC(=O)C12C3C4C(C13)N24,2.2708,72.57,-0.2274,-0.0218,0.2056,0.122543,28.645,-400.644246,-400.636578,-400.635634,-400.677066,9
54363,CC(=O)C12C3C4C1N4C23,2.3343,73.17,-0.2286,-0.0214,0.2072,0.122714,28.526,-400.643086,-400.635472,-400.634528,-400.675769,9
54364,CC(=O)C12C3C4C3C1C24,3.0546,76.9,-0.2289,-0.0113,0.2176,0.134281,29.552,-384.601246,-384.593522,-384.592577,-384.633943,9
54365,CC(=O)C12C3C4C3N1C24,2.7394,72.58,-0.227,-0.0248,0.2022,0.122697,28.608,-400.642927,-400.635296,-400.634352,-400.675596,9
54366,NC(=O)C12C3C4C(C13)N24,2.5014,68.49,-0.229,0.0136,0.2426,0.112694,28.084,-416.71713,-416.709786,-416.708842,-416.749172,9
54367,NC(=O)C12C3C4C1N4C23,2.9751,68.86,-0.2258,0.0112,0.2371,0.112578,28.156,-416.712772,-416.705383,-416.704438,-416.744954,9
54368,NC(=O)C12C3C4C3C1C24,3.5653,72.72,-0.2314,0.0224,0.2538,0.124076,29.221,-400.67102,-400.663477,-400.662533,-400.703287,9
54369,NC(=O)C12C3C4C3N1C24,2.5572,68.11,-0.2274,0.0061,0.2335,0.112983,27.784,-416.714181,-416.707056,-416.706111,-416.745978,9
54370,CC(=O)C12C3CC1CC23,2.8813,80.98,-0.2358,-0.0094,0.2263,0.159346,30.867,-385.86683,-385.85875,-385.857806,-385.899974,9
54371,CC(=O)C12C3CC1CN23,2.384,76.99,-0.2397,-0.0215,0.2182,0.147581,30.038,-401.904413,-401.896398,-401.895454,-401.937639,9
54372,CC(=O)C12C3CC1OC23,2.2736,73.33,-0.2352,-0.0184,0.2168,0.134882,29.554,-421.777986,-421.770097,-421.769153,-421.811052,9
54373,CC(=O)C12C3CN1CC23,2.2031,77.08,-0.236,-0.0175,0.2185,0.147432,30.112,-401.894583,-401.886555,-401.885611,-401.927829,9
54374,NC(=O)C12C3CC1CC23,3.4575,76.92,-0.2396,0.0267,0.2663,0.14906,30.572,-401.936892,-401.928966,-401.928022,-401.969628,9
54375,NC(=O)C12C3CC1CN23,2.3543,72.58,-0.242,0.0134,0.2554,0.137715,29.367,-417.97584,-417.968271,-417.967326,-418.008175,9
54376,NC(=O)C12C3CC1OC23,2.8643,69.27,-0.2365,0.0166,0.2531,0.124875,29.071,-437.847849,-437.840257,-437.839313,-437.880323,9
54377,NC(=O)C12C3CN1CC23,2.5236,72.98,-0.2391,0.0215,0.2605,0.13759,29.545,-417.967596,-417.959898,-417.958954,-418.00005,9
54378,[O-]C(=O)C12C3CC1[NH2+]C23,4.538,69.03,-0.2453,0.0035,0.2488,0.125829,27.813,-437.848991,-437.841758,-437.840814,-437.881351,9
54379,CC(=O)C12CC(C)(C1)C2,2.902,84.41,-0.2351,-0.0133,0.2217,0.180887,34.956,-387.073179,-387.063826,-387.062882,-387.108245,9
54380,CC(=O)C12CC(C)(C1)O2,2.2566,77.3,-0.244,-0.0218,0.2222,0.155934,34.153,-422.989545,-422.980278,-422.979334,-423.024417,9
54381,CC(=O)C12CC(O)(C1)C2,2.0015,76.86,-0.2419,-0.0168,0.2252,0.157437,33.727,-423.000054,-422.991025,-422.990081,-423.034585,9
54382,CC12CC(C1)(C2)C(N)=O,3.5395,80.69,-0.2356,0.0294,0.265,0.170488,34.69,-403.144725,-403.135399,-403.134455,-403.180043,9
54383,CC12CC(C1)([NH2+]2)C([O-])=O,10.9386,74.34,-0.1902,0.0229,0.213,0.147576,31.973,-439.028975,-439.020446,-439.019502,-439.062811,9
54384,CC12CC(C1)(O2)C(N)=O,2.6262,73.41,-0.2449,0.0232,0.2681,0.14605,33.633,-439.063579,-439.054622,-439.053678,-439.09753,9
54385,NC(=O)C12CC(O)(C1)C2,2.1401,73.12,-0.2425,0.0261,0.2687,0.14713,33.42,-439.071613,-439.06269,-439.061746,-439.10596,9
54386,[NH3+]C12CC(C1)(C2)C([O-])=O,1.8598,72.49,-0.2431,-0.0038,0.2393,0.140871,38.764,-439.047566,-439.034418,-439.033474,-439.096256,9
54387,CC(=O)C12CC(C1)C2=O,2.9676,74.04,-0.2425,-0.0266,0.2159,0.134539,30.841,-421.814279,-421.805851,-421.804907,-421.848101,9
54388,CC(=O)C12CC(N1)C2=O,2.8203,71.0,-0.2499,-0.0368,0.2131,0.12239,30.423,-437.841485,-437.833037,-437.832093,-437.875511,9
54389,CC(=O)C12CC(O1)C2=O,2.4537,67.76,-0.256,-0.0405,0.2155,0.109283,30.072,-457.720006,-457.711563,-457.710619,-457.754076,9
54390,NC(=O)C12CC(C1)C2=O,1.5075,69.59,-0.2423,-0.0038,0.2385,0.124854,30.026,-437.887766,-437.879745,-437.878801,-437.920981,9
54391,NC(=O)C12CC(N1)C2=O,3.6647,67.14,-0.2508,-0.0137,0.2371,0.112656,29.755,-453.914569,-453.906554,-453.905609,-453.947607,9
54392,NC(=O)C12CC(O1)C2=O,3.1561,63.7,-0.257,-0.0227,0.2343,0.099308,29.592,-473.792662,-473.784519,-473.783575,-473.826014,9
54393,CC(=O)C12CC(C1)C=C2,2.6729,79.99,-0.2355,-0.0126,0.2228,0.158963,31.555,-385.876609,-385.868406,-385.867461,-385.910387,9
54394,CC(=O)C12CC(N1)C=C2,1.766,76.31,-0.2391,-0.0213,0.2178,0.147274,30.914,-401.90941,-401.901273,-401.900329,-401.943059,9
54395,CC(=O)C12CC(O1)C=C2,2.1167,72.39,-0.2424,-0.0248,0.2176,0.134474,30.324,-421.794512,-421.786529,-421.785585,-421.827673,9
54396,NC(=O)C12CC(C1)C=C2,3.3743,76.28,-0.2343,0.0029,0.2372,0.148863,31.111,-401.948411,-401.94053,-401.939585,-401.98131,9
54397,NC(=O)C12CC(N1)C=C2,2.4696,72.63,-0.24,0.0006,0.2406,0.137735,30.107,-417.983774,-417.976126,-417.975182,-418.016239,9
54398,NC(=O)C12CC(O1)C=C2,2.5425,68.64,-0.2423,-0.0076,0.2347,0.124754,29.643,-437.86921,-437.861644,-437.8607,-437.901444,9
54399,[O-]C(=O)C12CC([NH2+]1)C=C2,9.5141,69.98,-0.2027,-0.0471,0.1556,0.125678,27.959,-437.838903,-437.831773,-437.830829,-437.870705,9
54400,CC(=O)C12CC(C1)CC2,2.7565,82.3,-0.2361,-0.0096,0.2265,0.183509,32.675,-387.107953,-387.099521,-387.098577,-387.141476,9
54401,CC(=O)C12CC(C1)CO2,2.4133,75.66,-0.2443,-0.0183,0.226,0.158988,31.339,-423.025952,-423.017757,-423.016813,-423.05961,9
54402,CC(=O)C12CC(C1)OC2,1.788,75.14,-0.2443,-0.02,0.2243,0.159202,31.288,-423.022665,-423.01445,-423.013506,-423.056063,9
54403,CC(=O)C12CC(CC1)O2,2.0936,75.02,-0.2431,-0.0183,0.2248,0.158918,31.54,-423.029923,-423.0216,-423.020655,-423.063748,9
54404,NC(=O)C12CC(C1)CC2,3.4529,78.58,-0.2365,0.0335,0.27,0.173261,32.333,-403.179621,-403.171299,-403.170355,-403.213056,9
54405,NC(=O)C12CC(C1)CO2,2.8179,71.92,-0.2442,0.027,0.2712,0.149153,30.766,-439.100818,-439.092949,-439.092005,-439.133527,9
54406,NC(=O)C12CC(C1)OC2,3.8684,71.42,-0.2439,0.0224,0.2663,0.148969,30.945,-439.094603,-439.086525,-439.085581,-439.128019,9
54407,NC(=O)C12CC(CC1)O2,2.6223,71.26,-0.2435,0.0247,0.2682,0.149112,30.941,-439.104636,-439.096678,-439.095734,-439.13742,9
54408,[O-]C(=O)C12CC(C1)C[NH2+]2,9.6664,72.14,-0.1992,0.0253,0.2245,0.150034,29.087,-439.065409,-439.057975,-439.057031,-439.097678,9
54409,[O-]C(=O)C12CC(C1)[NH2+]C2,14.1697,73.83,-0.1678,-0.0132,0.1546,0.150296,29.517,-439.038329,-439.030729,-439.029784,-439.070947,9
54410,[O-]C(=O)C12CC(CC1)[NH2+]2,4.6707,70.96,-0.2594,0.0071,0.2665,0.150762,28.98,-439.103245,-439.095934,-439.094989,-439.135188,9
54411,[O-]C(=O)C12C[NH+](C1)CC2,13.0378,72.96,-0.1743,-0.0014,0.1729,0.150409,28.997,-439.03848,-439.031012,-439.030068,-439.070964,9
54412,CC(=O)C12CC1(C)CC2,2.6651,84.59,-0.2338,-0.0102,0.2236,0.180982,35.47,-387.099546,-387.090148,-387.089204,-387.133608,9
54413,CC(=O)C12CC1(C)CO2,2.2226,77.49,-0.2376,-0.0198,0.2178,0.156542,34.099,-423.014644,-423.005363,-423.004419,-423.048833,9
54414,CC(=O)C12CC1(C)OC2,1.5985,77.35,-0.2387,-0.0177,0.221,0.156702,34.047,-423.016158,-423.006934,-423.00599,-423.050279,9
54415,CC(=O)C12CC1(O)CC2,2.7691,77.54,-0.2261,-0.016,0.2101,0.157478,33.912,-423.024487,-423.015549,-423.014605,-423.058134,9
54416,CC(=O)C12CC1(O)CN2,1.6142,74.95,-0.2116,-0.0166,0.1951,0.145557,33.855,-439.053768,-439.044586,-439.043642,-439.087985,9
54417,CC(=O)C12CC1(O)CO2,1.9432,71.21,-0.2316,-0.0201,0.2115,0.132693,33.058,-458.93542,-458.92632,-458.925375,-458.96955,9
54418,CC(=O)C12CCC1(C)N2,2.6796,81.64,-0.226,-0.0214,0.2047,0.169578,34.699,-403.142055,-403.132788,-403.131844,-403.175961,9
54419,CC(=O)C12CCC1(C)O2,2.519,77.47,-0.2471,-0.026,0.2212,0.156109,34.418,-423.023918,-423.014516,-423.013572,-423.058402,9
54420,CC12CC1(CC2)C(N)=O,3.1567,80.67,-0.2379,0.0258,0.2637,0.170925,34.986,-403.170163,-403.161055,-403.160111,-403.203667,9
54421,CC12CC1(C[NH2+]2)C([O-])=O,12.7976,73.7,-0.1789,-0.0126,0.1663,0.147733,32.12,-439.031735,-439.023187,-439.022243,-439.065002,9
54422,CC12CC1(CO2)C(N)=O,2.6913,73.31,-0.2392,0.0182,0.2574,0.14654,33.633,-439.086143,-439.077166,-439.076222,-439.119766,9
54423,CC12CC1([NH2+]C2)C([O-])=O,4.8631,72.84,-0.2519,0.0052,0.2571,0.148093,31.804,-439.09095,-439.082578,-439.081633,-439.123933,9
54424,CC12CC1(OC2)C(N)=O,2.537,73.33,-0.239,0.0184,0.2575,0.14657,33.611,-439.08767,-439.078657,-439.077713,-439.12129,9
54425,CC12CCC1(N2)C(N)=O,3.0147,76.69,-0.2374,0.0192,0.2566,0.159466,34.105,-419.217174,-419.208225,-419.207281,-419.250637,9
54426,CC12CCC1(O2)C(N)=O,2.5496,73.13,-0.2485,0.0089,0.2574,0.146425,33.655,-439.097728,-439.088844,-439.087899,-439.131104,9
54427,NC(=O)C12CC1(O)CC2,4.0006,73.31,-0.2246,0.0197,0.2443,0.147431,33.386,-439.09556,-439.086932,-439.085987,-439.128551,9
54428,NC(=O)C12CC1(O)CN2,3.2306,69.51,-0.2155,0.0099,0.2254,0.136163,32.617,-455.12451,-455.116036,-455.115092,-455.157507,9
54429,NC(=O)C12CC1(O)CO2,2.2937,65.95,-0.239,0.0109,0.2499,0.123127,32.035,-475.007772,-474.999294,-474.99835,-475.040883,9
54430,[NH3+]C12CC1(CC2)C([O-])=O,6.079,72.71,-0.2446,0.0199,0.2646,0.148939,31.795,-439.096372,-439.088257,-439.087313,-439.128832,9
54431,[NH3+]C12CC1(NC2)C([O-])=O,5.9626,69.54,-0.2263,0.0106,0.2368,0.137306,31.291,-455.127312,-455.11926,-455.118316,-455.159778,9
54432,[NH3+]C12CC1(OC2)C([O-])=O,7.0621,69.46,-0.24,-0.0616,0.1784,0.122748,32.605,-475.059468,-475.050432,-475.049488,-475.09427,9
54433,CC(=O)C12CC(=O)C1N2,2.5047,71.04,-0.2523,-0.0498,0.2026,0.122409,30.78,-437.880533,-437.872042,-437.871098,-437.914381,9
54434,CC(=O)C12CC(=O)C1O2,2.2492,67.48,-0.2584,-0.0576,0.2007,0.109215,30.328,-457.755309,-457.746863,-457.745919,-457.789059,9
54435,CC(=O)C12CC1C(=N)O2,1.1867,72.42,-0.2588,-0.0405,0.2183,0.122383,30.757,-437.878561,-437.8702,-437.869256,-437.912032,9
54436,CC(=O)C12CC1C(=O)C2,2.1877,74.66,-0.2505,-0.0427,0.2079,0.134014,31.525,-421.841689,-421.833184,-421.83224,-421.875418,9
54437,CC(=O)C12CC1C(=O)N2,2.1124,70.87,-0.253,-0.038,0.215,0.122944,30.743,-437.901085,-437.892772,-437.891828,-437.934412,9
54438,CC(=O)C12CC1C(=O)O2,1.4252,66.94,-0.2683,-0.0484,0.2199,0.110342,29.725,-457.781519,-457.773314,-457.772369,-457.814939,9
54439,CC(=O)C12CN1C(=O)C2,3.41,70.25,-0.2572,-0.0453,0.2119,0.122296,30.745,-437.8865,-437.878117,-437.877173,-437.919942,9
54440,NC(=O)C12CC(=O)C1N2,3.6665,67.11,-0.2522,-0.0386,0.2136,0.11261,30.122,-453.95389,-453.945802,-453.944858,-453.986919,9
54441,NC(=O)C12CC(=O)C1O2,3.3224,63.33,-0.2574,-0.0461,0.2113,0.09932,29.743,-473.828073,-473.820009,-473.819065,-473.861085,9
54442,NC(=O)C12CC1C(=N)O2,2.1706,68.4,-0.2598,-0.0104,0.2494,0.112361,30.302,-453.951402,-453.943318,-453.942374,-453.984283,9
54443,NC(=O)C12CC1C(=O)C2,3.5609,70.8,-0.2483,-0.0254,0.223,0.123868,31.114,-437.912957,-437.90467,-437.903726,-437.946181,9
54444,NC(=O)C12CC1C(=O)N2,3.5954,66.82,-0.2502,-0.0155,0.2347,0.112229,30.777,-453.96245,-453.954197,-453.953253,-453.995739,9
54445,NC(=O)C12CC1C(=O)O2,1.4101,63.0,-0.2687,-0.0238,0.2449,0.100368,29.234,-473.854737,-473.846837,-473.845893,-473.887534,9
54446,NC(=O)C12CN1C(=O)C2,2.1909,66.09,-0.2582,-0.0245,0.2337,0.11238,29.983,-453.958666,-453.950648,-453.949704,-453.991684,9
54447,[O-]C(=O)C12CC1C(=[NH2+])N2,9.1712,69.01,-0.2087,-0.0464,0.1623,0.111664,30.731,-453.909132,-453.90088,-453.899936,-453.942195,9
54448,[O-]C(=O)C12CN1C(=[NH2+])C2,3.2656,68.93,-0.2179,-0.0804,0.1376,0.106576,33.59,-453.92131,-453.910938,-453.909994,-453.961303,9
54449,CC(=O)C12CC1C1CC21,3.0717,80.53,-0.2183,-0.01,0.2082,0.158246,32.212,-385.844499,-385.836271,-385.835326,-385.877349,9
54450,CC(=O)C12CC1C1CN21,2.8493,76.98,-0.2297,-0.017,0.2127,0.146413,31.335,-401.884163,-401.876015,-401.87507,-401.917032,9
54451,CC(=O)C12CC1C1NC21,3.7977,77.02,-0.2177,-0.0114,0.2063,0.146648,31.423,-401.884037,-401.875923,-401.874979,-401.916891,9
54452,CC(=O)C12CC1C1OC21,2.4541,72.8,-0.2386,-0.0187,0.2199,0.133868,30.675,-421.768161,-421.760118,-421.759174,-421.801044,9
54453,CC(=O)C12CC1N1CC21,2.4738,76.91,-0.2305,-0.0182,0.2124,0.146392,31.348,-401.881549,-401.873413,-401.872469,-401.914404,9
54454,CC(=O)C12CN1C1CC21,2.4398,76.47,-0.2332,-0.0236,0.2096,0.146546,31.334,-401.880777,-401.872684,-401.87174,-401.91347,9
54455,CC(=O)C12NC1C1CC21,2.901,77.57,-0.2157,-0.022,0.1938,0.146828,31.274,-401.887233,-401.879161,-401.878217,-401.919896,9
54456,CC(=O)C12NC1C1NC21,4.1633,74.23,-0.2124,-0.0243,0.1881,0.134894,30.651,-417.916042,-417.908043,-417.907099,-417.948701,9
54457,CC(=O)C12NC1C1OC21,3.4448,69.98,-0.2324,-0.031,0.2014,0.122202,29.852,-437.800012,-437.792102,-437.791157,-437.832679,9
54458,CC(=O)C12OC1C1CC21,2.1564,73.11,-0.2392,-0.0296,0.2097,0.133677,30.79,-421.769178,-421.761057,-421.760113,-421.80214,9
54459,CC(=O)C12OC1C1NC21,2.4792,69.66,-0.2318,-0.0319,0.1999,0.121852,30.098,-437.798873,-437.790851,-437.789907,-437.831797,9
54460,CC(=O)C12OC1C1OC21,2.6052,65.66,-0.2551,-0.0386,0.2165,0.10917,29.286,-457.681361,-457.673427,-457.672483,-457.714315,9
54461,NC(=O)C12CC1C1CC21,3.4185,76.24,-0.2175,0.0222,0.2397,0.148238,31.641,-401.914128,-401.906199,-401.905255,-401.94653,9
54462,NC(=O)C12CC1C1CN21,3.1569,72.84,-0.231,0.0177,0.2488,0.136513,30.708,-417.958239,-417.950439,-417.949495,-417.990439,9
54463,NC(=O)C12CC1C1NC21,3.953,72.84,-0.2169,0.0201,0.237,0.136643,30.824,-417.953494,-417.945718,-417.944774,-417.985816,9
54464,NC(=O)C12CC1C1OC21,2.6719,68.71,-0.2399,0.0123,0.2523,0.123888,30.081,-437.837722,-437.83002,-437.829076,-437.870063,9
54465,NC(=O)C12CC1N1CC21,3.467,72.71,-0.2296,0.014,0.2436,0.136366,30.835,-417.95109,-417.943225,-417.94228,-417.983505,9
54466,NC(=O)C12CN1C1CC21,2.486,71.87,-0.2343,0.0122,0.2464,0.136553,30.536,-417.952316,-417.944603,-417.943658,-417.984572,9
54467,NC(=O)C12NC1C1CC21,3.3515,73.13,-0.2135,0.0104,0.2238,0.136697,30.867,-417.956925,-417.949101,-417.948157,-417.989193,9
54468,NC(=O)C12NC1C1NC21,4.4219,69.9,-0.2102,0.0068,0.217,0.124821,30.172,-433.985446,-433.977739,-433.976794,-434.017678,9
54469,NC(=O)C12NC1C1OC21,3.744,65.73,-0.2297,-0.0002,0.2296,0.1121,29.407,-453.869587,-453.861953,-453.861009,-453.901834,9
54470,NC(=O)C12OC1C1CC21,4.1437,68.88,-0.2397,-0.0006,0.2392,0.12362,30.254,-437.833883,-437.8261,-437.825155,-437.866434,9
54471,NC(=O)C12OC1C1NC21,1.9401,65.34,-0.2307,-0.0009,0.2298,0.112018,29.466,-453.871071,-453.863461,-453.862517,-453.90324,9
54472,NC(=O)C12OC1C1OC21,2.6478,61.42,-0.2566,-0.0084,0.2482,0.099327,28.674,-473.753637,-473.746111,-473.745167,-473.785811,9
54473,CC(=O)C12CC1C=CC2,2.6904,80.93,-0.2353,-0.0116,0.2238,0.159268,31.907,-385.91493,-385.906723,-385.905779,-385.947866,9
54474,CC(=O)C12CC1N=CN2,3.7974,74.45,-0.2281,-0.0221,0.2059,0.135597,31.295,-418.024213,-418.015859,-418.014914,-418.057228,9
54475,CC(=O)C12CC1N=CO2,2.0986,69.76,-0.2499,-0.0265,0.2234,0.123624,29.398,-437.903859,-437.895968,-437.895024,-437.936635,9
54476,CC(=O)C12CC=CC1N2,2.5697,77.3,-0.2343,-0.0177,0.2166,0.147693,31.194,-401.957935,-401.949736,-401.948791,-401.990961,9
54477,CC(=O)C12CC=CC1O2,1.8154,73.62,-0.2463,-0.027,0.2193,0.134601,30.654,-421.838144,-421.829995,-421.829051,-421.871106,9
54478,CC(=O)C12CN1C=NC2,3.1615,72.65,-0.2506,-0.0303,0.2204,0.13595,30.082,-418.00909,-418.001047,-418.000103,-418.042038,9
54479,NC(=O)C12CC1C=CC2,3.3019,76.95,-0.2355,0.0126,0.2481,0.149054,31.514,-401.985738,-401.977733,-401.976789,-402.018225,9
54480,NC(=O)C12CC1N=CN2,4.4094,69.9,-0.2345,0.0068,0.2412,0.12642,29.677,-434.091186,-434.083579,-434.082635,-434.123316,9
54481,NC(=O)C12CC1N=CO2,3.1158,65.52,-0.251,-0.0007,0.2503,0.113523,28.982,-453.976019,-453.968351,-453.967407,-454.008321,9
54482,NC(=O)C12CC=CC1N2,2.8383,73.42,-0.2351,-0.0017,0.2334,0.137982,30.382,-418.032604,-418.024875,-418.023931,-418.064781,9
54483,NC(=O)C12CC=CC1O2,2.0261,69.6,-0.2466,-0.0089,0.2377,0.124817,29.941,-437.912153,-437.904448,-437.903504,-437.94432,9
54484,NC(=O)C12CN1C=NC2,3.26,68.74,-0.2492,-0.009,0.2402,0.12623,29.201,-434.082478,-434.074895,-434.07395,-434.114667,9
54485,[O-]C(=O)C12CC1[NH+]=CN2,5.8981,65.69,-0.2393,0.0003,0.2396,0.114179,28.268,-453.980679,-453.973278,-453.972334,-454.01266,9
54486,[O-]C(=O)C12CN1C=[NH+]C2,12.0429,73.81,-0.1965,-0.0955,0.101,0.112799,28.218,-453.91087,-453.903384,-453.90244,-453.943063,9
54487,CC(=O)C12CC1CC2=O,1.9703,74.62,-0.2434,-0.0264,0.217,0.133916,31.594,-421.844614,-421.835926,-421.834982,-421.878817,9
54488,CC(=O)C12CC1NC2=O,2.4073,70.48,-0.2506,-0.029,0.2216,0.123011,30.749,-437.901534,-437.893118,-437.892174,-437.935092,9
54489,CC(=O)C12CC1OC2=N,1.3565,71.33,-0.2556,-0.0292,0.2264,0.122582,30.657,-437.87827,-437.869901,-437.868957,-437.911806,9
54490,CC(=O)C12CC1OC2=O,1.4436,66.23,-0.2639,-0.0385,0.2254,0.110461,29.67,-457.780946,-457.772672,-457.771728,-457.814582,9
54491,CC(=O)C12CN1CC2=O,1.8752,71.22,-0.253,-0.0413,0.2117,0.122063,30.701,-437.875589,-437.867061,-437.866117,-437.909662,9
54492,CC(=O)C12NC1CC2=O,2.2793,71.39,-0.2514,-0.0397,0.2116,0.122374,30.828,-437.879523,-437.871,-437.870056,-437.913204,9
54493,CC(=O)C12OC1CC2=O,2.7492,67.05,-0.2509,-0.0485,0.2024,0.109164,30.3,-457.752007,-457.74347,-457.742526,-457.786156,9
54494,NC(=O)C12CC1CC2=O,1.7062,70.81,-0.2465,-0.0229,0.2235,0.124375,30.685,-437.919944,-437.911817,-437.910873,-437.952774,9
54495,NC(=O)C12CC1NC2=O,1.8836,66.63,-0.2502,-0.007,0.2432,0.113223,30.049,-453.975783,-453.967774,-453.96683,-454.008522,9
54496,NC(=O)C12CC1OC2=N,1.4036,67.43,-0.2555,-0.0005,0.255,0.112927,29.832,-453.953468,-453.945575,-453.944631,-453.986057,9
54497,NC(=O)C12CC1OC2=O,0.6606,62.34,-0.2645,-0.0167,0.2478,0.10074,28.936,-473.854944,-473.847117,-473.846172,-473.887603,9
54498,NC(=O)C12CN1CC2=O,4.7401,67.06,-0.2509,-0.0319,0.219,0.1123,29.982,-453.945248,-453.937177,-453.936233,-453.97826,9
54499,NC(=O)C12NC1CC2=O,1.6144,67.47,-0.2516,-0.0308,0.2208,0.112743,29.979,-453.954377,-453.946362,-453.945417,-453.987084,9
54500,NC(=O)C12OC1CC2=O,2.4945,63.31,-0.252,-0.0464,0.2056,0.099546,29.49,-473.826905,-473.818867,-473.817923,-473.859873,9
54501,[O-]C(=O)C12CC1NC2=[NH2+],5.6383,67.78,-0.2648,-0.011,0.2539,0.113564,28.801,-453.951476,-453.9439,-453.942956,-453.983737,9
54502,CC(=O)C12CC1CC=C2,2.7087,81.63,-0.2306,-0.0089,0.2217,0.159056,32.066,-385.916081,-385.907754,-385.90681,-385.949192,9
54503,CC(=O)C12CC1NC=N2,3.5681,73.81,-0.2241,-0.0089,0.2151,0.135824,31.025,-418.027081,-418.018852,-418.017908,-418.060091,9
54504,CC(=O)C12CC1OC=N2,1.8373,69.23,-0.244,-0.0191,0.2249,0.123684,29.372,-437.903812,-437.895935,-437.894991,-437.936621,9
54505,CC(=O)C12CN1CC=C2,2.6763,77.52,-0.2271,-0.0171,0.21,0.14713,31.263,-401.949541,-401.94129,-401.940346,-401.98271,9
54506,CC(=O)C12NC1CC=C2,2.6911,78.24,-0.241,-0.0218,0.2192,0.147825,31.111,-401.956972,-401.948837,-401.947893,-401.98976,9
54507,CC(=O)C12OC1CC=C2,2.4603,73.79,-0.2474,-0.0284,0.2191,0.134504,30.719,-421.837163,-421.828937,-421.827992,-421.870406,9
54508,NC(=O)C12CC1CC=C2,3.3758,77.82,-0.2336,0.0052,0.2388,0.149184,31.392,-401.98684,-401.978879,-401.977935,-402.019356,9
54509,NC(=O)C12CC1NC=N2,3.66,69.79,-0.223,0.0152,0.2382,0.125892,30.477,-434.101599,-434.093651,-434.092707,-434.134005,9
54510,NC(=O)C12CC1OC=N2,2.3605,65.35,-0.2445,-0.0005,0.244,0.113816,28.76,-453.97799,-453.970438,-453.969494,-454.010156,9
54511,NC(=O)C12CN1CC=C2,3.0121,73.46,-0.2277,0.0023,0.23,0.137449,30.389,-418.023621,-418.015863,-418.014919,-418.055861,9
54512,NC(=O)C12NC1CC=C2,3.7224,74.3,-0.2391,-0.0019,0.2372,0.137824,30.568,-418.028281,-418.020464,-418.01952,-418.060538,9
54513,NC(=O)C12OC1CC=C2,2.5486,69.84,-0.2469,-0.0086,0.2383,0.124788,29.952,-437.910824,-437.903104,-437.90216,-437.94305,9
54514,[O-]C(=O)C12CC1NC=[NH+]2,5.8979,65.69,-0.2393,0.0003,0.2396,0.114179,28.268,-453.980679,-453.973278,-453.972334,-454.01266,9
54515,CC(=O)C12CC1CCC2,2.8856,82.87,-0.2373,-0.0068,0.2305,0.18333,33.43,-387.124623,-387.116005,-387.115061,-387.158046,9
54516,CC(=O)C12CC1CCO2,2.8796,76.17,-0.2363,-0.0114,0.2248,0.158732,32.171,-423.042706,-423.034181,-423.033237,-423.076099,9
54517,CC(=O)C12CC1COC2,1.4533,75.95,-0.246,-0.0166,0.2293,0.159274,31.775,-423.042402,-423.033992,-423.033048,-423.075755,9
54518,CC(=O)C12CC1OCC2,3.0041,75.95,-0.2379,-0.0109,0.227,0.159161,31.958,-423.039399,-423.031004,-423.030059,-423.072636,9
54519,CC(=O)C12CC1OCO2,2.0363,69.14,-0.2425,-0.0183,0.2242,0.134432,30.711,-458.959419,-458.951112,-458.950168,-458.992662,9
54520,CC(=O)C12CCCC1N2,2.8305,79.08,-0.2336,-0.0111,0.2226,0.171691,32.747,-403.167964,-403.159333,-403.158389,-403.201545,9
54521,CC(=O)C12CCCC1O2,2.1411,75.62,-0.2449,-0.022,0.2229,0.158711,32.162,-423.052019,-423.043447,-423.042503,-423.085494,9
54522,CC(=O)C12CN1CCC2,2.6703,79.13,-0.2339,-0.014,0.2198,0.171362,32.747,-403.160296,-403.151725,-403.150781,-403.193658,9
54523,CC(=O)C12COCC1N2,2.2638,72.07,-0.2418,-0.0217,0.2201,0.147802,30.979,-439.08572,-439.077339,-439.076395,-439.119277,9
54524,CC(=O)C12COCC1O2,2.403,68.82,-0.2503,-0.0333,0.217,0.13452,30.515,-458.964277,-458.955897,-458.954953,-458.997748,9
54525,NC(=O)C12CC1CCC2,3.4482,79.03,-0.2402,0.0324,0.2726,0.173291,32.957,-403.195829,-403.187473,-403.186528,-403.228642,9
54526,NC(=O)C12CC1CCO2,3.2541,72.07,-0.2368,0.0322,0.269,0.148719,31.697,-439.116079,-439.107781,-439.106837,-439.149018,9
54527,NC(=O)C12CC1COC2,2.276,72.11,-0.2486,0.0227,0.2714,0.149059,31.421,-439.113356,-439.105126,-439.104181,-439.146284,9
54528,NC(=O)C12CC1OCC2,4.0209,71.86,-0.2377,0.0271,0.2648,0.149007,31.53,-439.110001,-439.101835,-439.100891,-439.142745,9
54529,NC(=O)C12CC1OCO2,2.7445,64.91,-0.2417,0.0251,0.2668,0.124394,30.254,-475.032182,-475.024104,-475.02316,-475.064965,9
54530,NC(=O)C12CCCC1N2,2.9987,75.18,-0.2342,0.0291,0.2632,0.161922,31.973,-419.242696,-419.234523,-419.233578,-419.275414,9
54531,NC(=O)C12CCCC1O2,2.2864,71.6,-0.2452,0.0177,0.2629,0.148883,31.467,-439.126117,-439.117972,-439.117027,-439.15883,9
54532,NC(=O)C12CN1CCC2,2.9794,75.04,-0.2344,0.0262,0.2606,0.161634,31.856,-419.23419,-419.226072,-419.225127,-419.26682,9
54533,NC(=O)C12COCC1N2,2.767,68.25,-0.2423,0.0184,0.2607,0.138134,30.173,-455.160379,-455.152494,-455.151549,-455.192914,9
54534,NC(=O)C12COCC1O2,2.8845,64.88,-0.2504,0.0061,0.2565,0.124747,29.806,-475.038394,-475.030459,-475.029515,-475.071032,9
54535,[O-]C(=O)C12CC1CC[NH2+]2,5.3606,71.32,-0.2467,0.0187,0.2654,0.15021,29.891,-439.117466,-439.109755,-439.108811,-439.149881,9
54536,[O-]C(=O)C12CC1C[NH2+]C2,4.9894,71.5,-0.2469,0.0129,0.2599,0.150043,29.993,-439.1033,-439.0955,-439.094555,-439.136039,9
54537,[O-]C(=O)C12CC1[NH2+]CC2,14.3027,72.65,-0.1691,-0.0175,0.1516,0.150391,30.028,-439.047551,-439.03971,-439.038765,-439.080286,9
54538,[O-]C(=O)C12C[NH2+]CC1N2,5.9051,67.97,-0.2463,0.0062,0.2525,0.138072,29.522,-455.138885,-455.131021,-455.130077,-455.171981,9
54539,[O-]C(=O)C12C[NH2+]CC1O2,3.7473,64.27,-0.2478,-0.0121,0.2356,0.125347,29.178,-475.028508,-475.02073,-475.019786,-475.061549,9
54540,CC(=O)C12CC3C(C1)C23,2.5618,78.96,-0.2379,-0.0109,0.227,0.15873,31.184,-385.860517,-385.852292,-385.851348,-385.894434,9
54541,CC(=O)C12CC3C(C1)N23,2.2523,75.13,-0.2432,-0.0216,0.2216,0.147317,30.237,-401.910486,-401.902454,-401.90151,-401.943909,9
54542,CC(=O)C12CC3C(O1)C23,2.1281,71.83,-0.2399,-0.0278,0.2121,0.134316,29.86,-421.774797,-421.766915,-421.765971,-421.808096,9
54543,CC(=O)C12CC3C1N3C2,2.5006,75.43,-0.2388,-0.019,0.2199,0.147053,30.269,-401.897754,-401.889648,-401.888704,-401.931486,9
54544,NC(=O)C12CC3C(C1)C23,3.2707,75.33,-0.2407,0.0229,0.2636,0.148637,30.793,-401.931531,-401.923578,-401.922634,-401.964779,9
54545,NC(=O)C12CC3C(C1)N23,2.5657,71.47,-0.2415,0.0266,0.2681,0.137643,29.511,-417.985788,-417.978152,-417.977208,-418.018329,9
54546,NC(=O)C12CC3C(O1)C23,2.672,68.04,-0.2411,0.0126,0.2538,0.124576,29.206,-437.84954,-437.842052,-437.841108,-437.88177,9
54547,NC(=O)C12CC3C1N3C2,2.768,71.48,-0.2369,0.0146,0.2514,0.136842,29.951,-417.96876,-417.960824,-417.95988,-418.002311,9
54548,[O-]C(=O)C12CC3C([NH2+]1)C23,4.6793,67.78,-0.2537,-0.0019,0.2518,0.126197,27.287,-437.853504,-437.846602,-437.845658,-437.885071,9
54549,CC(=O)C12CC3C1CC23,2.5942,80.39,-0.2353,-0.0177,0.2176,0.158582,30.881,-385.835819,-385.827743,-385.826799,-385.869165,9
54550,CC(=O)C12CC3C1CN23,2.1777,76.53,-0.2416,-0.0293,0.2123,0.146806,30.201,-401.865995,-401.858009,-401.857065,-401.899227,9
54551,CC(=O)C12CC3C1OC23,1.8234,72.68,-0.2338,-0.0239,0.2099,0.134248,29.717,-421.748603,-421.740718,-421.739774,-421.781533,9
54552,CC(=O)C12CN3C1CC23,1.9209,76.28,-0.2229,-0.0279,0.195,0.146691,30.239,-401.865724,-401.857677,-401.856732,-401.8996,9
54553,CC(=O)C12NC3C1NC23,3.4413,73.25,-0.2342,-0.0231,0.2111,0.135687,29.505,-417.903188,-417.895403,-417.894458,-417.935892,9
54554,CC(=O)C12NC3C1OC23,1.9574,69.16,-0.2388,-0.0309,0.2079,0.122533,29.1,-437.779575,-437.771821,-437.770877,-437.812284,9
54555,CC(=O)C12OC3C1CC23,1.6823,72.96,-0.2444,-0.0288,0.2156,0.134031,29.783,-421.750668,-421.74272,-421.741775,-421.784044,9
54556,CC(=O)C12OC3C1NC23,3.0421,69.6,-0.2348,-0.0307,0.2041,0.122196,29.18,-437.777898,-437.770025,-437.76908,-437.811558,9
54557,CC(=O)C12OC3C1OC23,2.598,65.67,-0.2417,-0.0383,0.2034,0.108958,28.751,-457.654277,-457.646405,-457.645461,-457.688794,9
54558,NC(=O)C12CC3C1CC23,3.3631,76.82,-0.2368,0.0227,0.2595,0.148299,30.586,-401.90836,-401.900325,-401.899381,-401.941755,9
54559,NC(=O)C12CC3C1CN23,2.308,72.83,-0.2436,0.0185,0.2621,0.137029,29.439,-417.940782,-417.933221,-417.932277,-417.973111,9
54560,NC(=O)C12CC3C1OC23,2.1909,68.62,-0.2364,0.0151,0.2515,0.124413,28.988,-437.823212,-437.815694,-437.81475,-437.855778,9
54561,NC(=O)C12CN3C1CC23,3.1127,72.77,-0.2241,0.0134,0.2375,0.136555,29.895,-417.93848,-417.930577,-417.929633,-417.97158,9
54562,NC(=O)C12NC3C1NC23,4.389,69.32,-0.2366,0.0162,0.2528,0.125919,28.693,-433.977387,-433.970038,-433.969094,-434.009428,9
54563,NC(=O)C12NC3C1OC23,3.9621,65.52,-0.2376,0.0055,0.243,0.1126,28.443,-453.851196,-453.843757,-453.842812,-453.883531,9
54564,NC(=O)C12OC3C1CC23,2.0575,69.05,-0.2451,0.0143,0.2594,0.124169,29.245,-437.824665,-437.817039,-437.816095,-437.857193,9
54565,NC(=O)C12OC3C1NC23,3.5766,65.8,-0.2347,0.0111,0.2458,0.112251,28.677,-453.851527,-453.843937,-453.842993,-453.88458,9
54566,NC(=O)C12OC3C1OC23,3.5551,61.83,-0.2432,0.0028,0.246,0.099137,28.205,-473.727949,-473.720424,-473.71948,-473.76084,9
54567,[O-]C(=O)C12CC3C1[NH2+]C23,5.608,68.87,-0.2532,0.0069,0.2601,0.125961,27.011,-437.82643,-437.819576,-437.818632,-437.857853,9
54568,[O-]C(=O)C12[NH2+]C3C1CC23,10.0632,70.28,-0.1965,0.0157,0.2121,0.125584,27.648,-437.793304,-437.786035,-437.785091,-437.825652,9
54569,CC(=O)C12CC3CC1C23,2.7855,80.37,-0.2358,-0.0093,0.2265,0.159077,31.005,-385.865695,-385.857644,-385.8567,-385.898712,9
54570,CC(=O)C12CC3CC1N23,3.8007,76.42,-0.2415,-0.024,0.2175,0.147563,30.094,-401.911445,-401.903532,-401.902588,-401.944307,9
54571,CC(=O)C12CC3CN1C23,2.9439,76.65,-0.24,-0.0176,0.2224,0.147292,30.18,-401.903315,-401.895349,-401.894405,-401.936319,9
54572,CC(=O)C12CC3OC1C23,2.5918,73.05,-0.2391,-0.016,0.2231,0.134622,29.738,-421.778271,-421.770392,-421.769448,-421.811183,9
54573,CC(=O)C12CN3CC1C23,1.7774,76.46,-0.2288,-0.0184,0.2104,0.147308,30.188,-401.891064,-401.883095,-401.882151,-401.924147,9
54574,CC(=O)C12OC3CC1C23,2.2596,73.3,-0.2404,-0.0196,0.2209,0.134494,29.756,-421.780195,-421.772296,-421.771352,-421.813176,9
54575,NC(=O)C12CC3CC1C23,3.3074,76.38,-0.2394,0.0288,0.2682,0.148932,30.633,-401.936422,-401.928585,-401.927641,-401.968916,9
54576,NC(=O)C12CC3CC1N23,2.6426,72.21,-0.242,0.0182,0.2602,0.137895,29.261,-417.985837,-417.97836,-417.977415,-418.018,9
54577,NC(=O)C12CC3CN1C23,3.033,72.59,-0.2407,0.018,0.2587,0.137655,29.346,-417.976739,-417.969286,-417.968341,-418.008748,9
54578,NC(=O)C12CC3OC1C23,3.2745,68.92,-0.2401,0.0203,0.2604,0.124564,29.289,-437.848748,-437.841137,-437.840192,-437.881102,9
54579,NC(=O)C12CN3CC1C23,2.8724,72.48,-0.2277,0.0203,0.248,0.137123,29.855,-417.961831,-417.954037,-417.953093,-417.994448,9
54580,NC(=O)C12OC3CC1C23,2.5052,69.06,-0.2412,0.02,0.2613,0.124551,29.272,-437.852658,-437.845048,-437.844104,-437.884967,9
54581,[O-]C(=O)C12CC3[NH2+]C1C23,14.2083,70.14,-0.1723,-0.0155,0.1568,0.125731,27.756,-437.79076,-437.783556,-437.782611,-437.822858,9
54582,[O-]C(=O)C12[NH2+]C3CC1C23,4.689,68.61,-0.2563,0.0034,0.2596,0.126266,27.332,-437.854864,-437.847903,-437.846959,-437.886511,9
54583,CC(=O)C12CCC1CC2,2.6174,82.12,-0.234,-0.0067,0.2273,0.181652,33.884,-387.089052,-387.079815,-387.078871,-387.124532,9
54584,CC(=O)C12CCC1CO2,2.3604,75.38,-0.2347,-0.0232,0.2115,0.157932,32.198,-423.014812,-423.006088,-423.005144,-423.048931,9
54585,CC(=O)C12CCC1OC2,2.7452,75.02,-0.2443,-0.0182,0.2261,0.157742,32.218,-423.009618,-423.000683,-422.999739,-423.044765,9
54586,CC(=O)C12CCN1CC2,2.4922,78.23,-0.2188,-0.0153,0.2035,0.170332,32.841,-403.124146,-403.115287,-403.114343,-403.158527,9
54587,CC(=O)C12CNC1CN2,1.6784,75.81,-0.2225,-0.0194,0.2031,0.159473,32.341,-419.171061,-419.162387,-419.161443,-419.204979,9
54588,CC(=O)C12CNC1CO2,1.7034,72.27,-0.2312,-0.0282,0.203,0.146675,31.514,-439.052201,-439.043654,-439.042709,-439.085951,9
54589,CC(=O)C12COC1CN2,2.8772,72.02,-0.2294,-0.0262,0.2032,0.146807,31.347,-439.052331,-439.043806,-439.042862,-439.086204,9
54590,CC(=O)C12COC1CO2,2.2821,68.46,-0.2473,-0.0352,0.2121,0.134101,30.489,-458.932781,-458.924405,-458.923461,-458.966404,9
54591,NC(=O)C12CCC1CC2,3.2635,78.69,-0.2364,0.0272,0.2636,0.17195,33.28,-403.160465,-403.151732,-403.150787,-403.194612,9
54592,NC(=O)C12CCC1CO2,2.6482,71.62,-0.2352,0.0175,0.2527,0.148253,31.462,-439.090125,-439.081827,-439.080883,-439.123356,9
54593,NC(=O)C12CCC1OC2,2.586,71.75,-0.2461,0.0144,0.2605,0.147772,31.755,-439.081915,-439.073258,-439.072314,-439.116622,9
54594,NC(=O)C12CCN1CC2,2.9637,74.67,-0.2234,0.0364,0.2598,0.160434,32.071,-419.200706,-419.192146,-419.191202,-419.235482,9
54595,NC(=O)C12CNC1CN2,2.4049,71.95,-0.2246,0.0215,0.2461,0.149848,31.468,-435.247599,-435.239373,-435.238429,-435.280667,9
54596,NC(=O)C12CNC1CO2,2.0302,68.31,-0.2306,0.0118,0.2424,0.137025,30.758,-455.127617,-455.119504,-455.11856,-455.160506,9
54597,NC(=O)C12COC1CN2,3.8391,68.34,-0.2323,0.0136,0.2458,0.137201,30.494,-455.128723,-455.120664,-455.119719,-455.161635,9
54598,NC(=O)C12COC1CO2,3.2408,64.68,-0.2477,0.0041,0.2517,0.124408,29.767,-475.008149,-475.000193,-474.999249,-475.040933,9
54599,[O-]C(=O)C12CCC1C[NH2+]2,5.0397,71.1,-0.2441,0.0063,0.2505,0.149439,29.847,-439.089286,-439.081491,-439.080547,-439.122041,9
54600,[O-]C(=O)C12CCC1[NH2+]C2,4.8536,71.11,-0.2474,0.0083,0.2557,0.149329,30.197,-439.080026,-439.072192,-439.071248,-439.112592,9
54601,[O-]C(=O)C12CC[NH+]1CC2,4.817,70.57,-0.2444,0.0159,0.2603,0.148813,29.804,-439.079809,-439.071847,-439.070902,-439.113344,9
54602,[O-]C(=O)C12C[NH2+]C1CN2,5.4978,67.92,-0.2324,0.0079,0.2403,0.137753,29.64,-455.11645,-455.108727,-455.107783,-455.148892,9
54603,CC1=C(CCC1)C(=O)C,2.7949,88.3,-0.2333,-0.0409,0.1924,0.181489,35.331,-387.143547,-387.133864,-387.13292,-387.178553,9
54604,CC1=C(COC1)C(=O)C,0.9165,81.3,-0.2391,-0.0521,0.187,0.157072,33.856,-423.060066,-423.050385,-423.04944,-423.095529,9
54605,CC1=C(CCN1)C(=O)C,4.1909,87.09,-0.1968,-0.0213,0.1755,0.170555,34.862,-403.197741,-403.188162,-403.187218,-403.232317,9
54606,CC(=O)C1=C(CCC1)N,3.0541,85.79,-0.197,-0.0163,0.1807,0.171067,34.812,-403.211392,-403.202002,-403.201057,-403.245537,9
54607,CC(=O)C1=C(COC1)N,1.7951,78.59,-0.2085,-0.0261,0.1823,0.146332,33.506,-439.125266,-439.115583,-439.114639,-439.161709,9
54608,CC1=C(CCC1)C(=O)N,3.2612,84.44,-0.2352,-0.0188,0.2163,0.171316,34.974,-403.21482,-403.205363,-403.204418,-403.249272,9
54609,CC1=C(CCN1)C(=O)N,3.781,82.77,-0.195,-0.0037,0.1913,0.160524,34.287,-419.266255,-419.257057,-419.256112,-419.300172,9
54610,CC1=C(C[NH2+]C1)C([O-])=O,14.4858,78.07,-0.1736,-0.0219,0.1517,0.148859,31.975,-439.069339,-439.060508,-439.059564,-439.10341,9
54611,CC1=C(COC1)C(=O)N,1.6802,77.43,-0.2376,-0.03,0.2076,0.146944,33.456,-439.13085,-439.121446,-439.120502,-439.165692,9
54612,C1CC(=C(C1)N)C(=O)N,2.5086,81.92,-0.1933,0.0025,0.1958,0.16116,34.268,-419.279427,-419.270488,-419.269543,-419.312737,9
54613,C1C(=C(CO1)N)C(=O)N,0.7122,74.71,-0.2054,-0.0072,0.1982,0.13665,32.898,-455.192835,-455.183841,-455.182897,-455.226744,9
54614,NC1=C(C[NH2+]C1)C([O-])=O,14.5266,75.88,-0.1734,-0.0214,0.1521,0.138466,30.679,-455.127295,-455.119038,-455.118094,-455.160469,9
54615,CC(=O)C1=CC(=N)OC1,3.9986,77.7,-0.2577,-0.084,0.1737,0.123709,30.279,-437.929179,-437.920766,-437.919822,-437.962926,9
54616,CC(=O)C1=CC(=O)CC1,4.4612,78.32,-0.2473,-0.0894,0.1579,0.134698,31.383,-421.887902,-421.879128,-421.878184,-421.922443,9
54617,NC(=[NH2+])C1=CC(=O)[CH-]N1,10.7744,93.67,-0.1408,-0.0577,0.083,0.124985,33.155,-434.065807,-434.057134,-434.05619,-434.098987,9
54618,NC(=[NH2+])C1=CC(=O)N[CH-]1,9.819,88.77,-0.1341,-0.0456,0.0886,0.125094,33.331,-434.092954,-434.084441,-434.083497,-434.125733,9
54619,NC(=[NH2+])C1=CC(=O)O[CH-]1,7.1553,81.98,-0.1787,-0.0297,0.149,0.110992,34.132,-453.976034,-453.966763,-453.965819,-454.009939,9
54620,NC(=O)C1=CC(=N)OC1,5.1313,73.61,-0.2558,-0.0673,0.1885,0.113412,29.992,-453.999928,-453.99168,-453.990735,-454.033402,9
54621,C1CC(=O)C=C1C(=O)N,5.6705,74.58,-0.2459,-0.0743,0.1716,0.124194,31.21,-437.960237,-437.951407,-437.950463,-437.995116,9
54622,C1C(=CC(=O)N1)C(=O)N,6.2918,70.38,-0.2523,-0.0641,0.1883,0.113379,30.625,-454.024903,-454.01639,-454.015446,-454.058738,9
54623,[O-]C(=O)C1=CC(=[NH2+])NC1,15.0476,72.79,-0.1797,-0.0746,0.1051,0.112487,31.082,-453.972568,-453.963916,-453.962972,-454.006712,9
54624,CC(=O)C1=CC2CC1C2,3.2376,83.21,-0.2371,-0.0494,0.1877,0.159911,30.802,-385.883657,-385.875694,-385.87475,-385.916583,9
54625,CC(=O)C1=CC2CC1O2,2.6824,75.04,-0.2434,-0.0622,0.1811,0.135431,29.599,-421.797271,-421.789428,-421.788484,-421.830242,9
54626,NC(=O)C1=CC2CC1C2,3.7048,79.25,-0.2336,-0.0297,0.2039,0.149665,30.462,-401.953757,-401.946014,-401.94507,-401.986301,9
54627,NC(=O)C1=CC2CC1O2,2.7229,71.18,-0.2416,-0.0438,0.1978,0.125394,29.093,-437.867418,-437.859892,-437.858948,-437.899904,9
54628,[O-]C(=O)C1=CC2CC1[NH2+]2,10.9186,73.03,-0.199,-0.0362,0.1628,0.125868,27.703,-437.820896,-437.813722,-437.812778,-437.852958,9
54629,CC(=O)C1=CC2CC2C1,3.2491,83.9,-0.2352,-0.045,0.1902,0.159322,31.81,-385.915655,-385.907313,-385.906369,-385.948959,9
54630,CC(=O)C1=CC2CN2C1,1.8832,80.28,-0.2286,-0.0549,0.1737,0.147515,30.864,-401.949835,-401.941623,-401.940678,-401.983085,9
54631,CC(=O)C1=CC2NC2C1,3.7962,79.83,-0.2395,-0.0499,0.1897,0.147817,31.042,-401.953085,-401.944865,-401.943921,-401.986376,9
54632,CC(=O)C1=CC2OC2C1,2.982,75.43,-0.2458,-0.0605,0.1853,0.134983,30.308,-421.835781,-421.827647,-421.826702,-421.869069,9
54633,CC(=O)C1=CN2CC2C1,3.6725,80.6,-0.2303,-0.0465,0.1839,0.147639,30.909,-401.952941,-401.944698,-401.943754,-401.986192,9
54634,CC(=O)C1=NC2CC2N1,1.8656,75.73,-0.2215,-0.0543,0.1672,0.135693,31.122,-418.027011,-418.018574,-418.017629,-418.06056,9
54635,CC(=O)C1=NC2CC2O1,2.8721,71.32,-0.2559,-0.0636,0.1923,0.123591,29.31,-437.898359,-437.890369,-437.889425,-437.931679,9
54636,NC(=O)C1=CC2CC2C1,3.7142,79.66,-0.2339,-0.0244,0.2094,0.14913,31.462,-401.986392,-401.978262,-401.977318,-402.019244,9
54637,NC(=O)C1=CC2NC2C1,3.4155,75.53,-0.2407,-0.0334,0.2074,0.137875,30.472,-418.024246,-418.016381,-418.015437,-418.056945,9
54638,NC(=O)C1=CC2OC2C1,2.6321,71.22,-0.252,-0.0445,0.2074,0.125005,29.769,-437.907256,-437.899467,-437.898523,-437.939947,9
54639,NC(=O)C1=CN2CC2C1,4.2089,76.32,-0.2284,-0.0264,0.202,0.137515,30.496,-418.023198,-418.015221,-418.014277,-418.055928,9
54640,NC(=O)C1=NC2CC2N1,1.3985,70.9,-0.216,-0.0265,0.1895,0.125682,30.578,-434.101725,-434.093553,-434.092608,-434.135042,9
54641,NC(=O)C1=NC2CC2O1,3.2896,66.93,-0.2533,-0.0394,0.214,0.113591,28.814,-453.971542,-453.96388,-453.962936,-454.004177,9
54642,CC(=O)C1=CCC(=O)C1,0.6143,76.38,-0.2464,-0.0591,0.1873,0.133857,31.712,-421.883983,-421.875204,-421.87426,-421.918397,9
54643,CC(=O)C1=CCC(=O)N1,4.3806,74.04,-0.2316,-0.0678,0.1638,0.12331,31.096,-437.960871,-437.952298,-437.951354,-437.994658,9
54644,CC(=O)C1=CNC(=O)C1,0.4496,75.76,-0.2323,-0.053,0.1793,0.123632,30.92,-437.961505,-437.952986,-437.952041,-437.995175,9
54645,CC(=O)C1=NCC(=N)N1,1.4006,74.06,-0.2396,-0.0744,0.1651,0.12409,30.939,-434.116617,-434.107975,-434.107031,-434.150734,9
54646,CC(=O)C1=NCC(=O)N1,2.3995,68.59,-0.2566,-0.0806,0.176,0.111961,29.843,-454.019842,-454.011429,-454.010484,-454.053757,9
54647,CC(=O)C1=NCC(=O)O1,3.7742,64.49,-0.273,-0.0857,0.1873,0.099287,28.688,-473.888213,-473.879993,-473.879049,-473.92208,9
54648,C1C(=O)OC(=N1)C(=N)N,3.2603,65.68,-0.2507,-0.0598,0.191,0.101924,29.004,-470.063014,-470.055153,-470.054209,-470.095795,9
54649,C1C=C(CC1=O)C(=O)N,1.8264,72.61,-0.2468,-0.0371,0.2097,0.123467,31.501,-437.95561,-437.946841,-437.945897,-437.989985,9
54650,C1C=C(NC1=O)C(=O)N,2.1786,69.83,-0.2317,-0.044,0.1877,0.113459,30.287,-454.024987,-454.016932,-454.015987,-454.05786,9
54651,C1C(=CNC1=O)C(=O)N,1.0183,71.28,-0.2289,-0.0372,0.1917,0.113372,30.653,-454.031053,-454.02274,-454.021796,-454.06427,9
54652,NC(=O)C1=NCC(=N)N1,2.1903,70.02,-0.2376,-0.0494,0.1882,0.11431,30.29,-450.191427,-450.183234,-450.18229,-450.224517,9
54653,C1C(=O)NC(=N1)C(=O)N,3.4777,64.6,-0.2573,-0.0574,0.1999,0.102178,29.203,-470.094536,-470.086573,-470.085629,-470.127415,9
54654,C1C(=O)OC(=N1)C(=O)N,4.8392,60.54,-0.2723,-0.0653,0.207,0.089319,28.177,-489.961513,-489.953644,-489.9527,-489.994622,9
54655,[O-]C(=O)C1=CCC(=[NH2+])N1,7.7947,70.53,-0.2218,-0.0443,0.1774,0.113456,30.273,-454.011769,-454.003732,-454.002788,-454.044455,9
54656,[O-]C(=O)C1=CNC(=[NH2+])C1,16.6178,72.41,-0.1648,-0.0704,0.0944,0.112082,31.147,-453.953074,-453.944564,-453.94362,-453.986772,9
54657,CC(=O)C1=CCC2CC12,3.0773,82.75,-0.2367,-0.0457,0.191,0.159272,31.806,-385.915021,-385.906694,-385.90575,-385.948276,9
54658,CC(=O)C1=CCC2NC12,3.8184,79.34,-0.236,-0.0481,0.1879,0.147823,31.007,-401.953517,-401.945313,-401.944368,-401.986737,9
54659,CC(=O)C1=CCC2OC12,2.7191,75.25,-0.2455,-0.057,0.1886,0.13499,30.283,-421.836538,-421.828425,-421.82748,-421.869707,9
54660,CC(=O)C1=CCN2CC12,1.7848,79.17,-0.2301,-0.0547,0.1753,0.147515,30.841,-401.949459,-401.941276,-401.940332,-401.982618,9
54661,CC(=O)C1=CNC2CC12,4.446,81.68,-0.1961,-0.0225,0.1736,0.147877,31.823,-401.967287,-401.95888,-401.957936,-402.000416,9
54662,CC(=O)C1=NCC2CN12,3.0008,74.25,-0.2468,-0.0637,0.1831,0.135978,29.947,-418.008135,-417.999953,-417.999009,-418.041652,9
54663,NC(=O)C1=CCC2CC12,3.6265,78.91,-0.2367,-0.0245,0.2122,0.149298,31.256,-401.986273,-401.978269,-401.977325,-402.018967,9
54664,NC(=O)C1=CCC2NC12,3.9544,75.48,-0.2385,-0.0285,0.21,0.137925,30.349,-418.02432,-418.016477,-418.015533,-418.056989,9
54665,NC(=O)C1=CCC2OC12,2.4939,71.42,-0.2472,-0.0385,0.2087,0.12501,29.702,-437.907461,-437.899686,-437.898742,-437.940081,9
54666,NC(=O)C1=CNC2CC12,4.0866,77.12,-0.1974,-0.0048,0.1926,0.137788,31.279,-418.035725,-418.027693,-418.026749,-418.068259,9
54667,NC(=O)C1=NCC2CN12,3.448,70.33,-0.2455,-0.0435,0.202,0.126014,29.412,-434.081683,-434.073848,-434.072903,-434.114483,9
54668,CC(=O)C1=CCCC1=O,3.1178,76.96,-0.2424,-0.0707,0.1717,0.134755,31.315,-421.891835,-421.883085,-421.88214,-421.926378,9
54669,CC(=O)C1=CCNC1=O,4.014,73.15,-0.2469,-0.0667,0.1803,0.123761,30.824,-437.958109,-437.949464,-437.94852,-437.992389,9
54670,CC(=O)C1=CCOC1=N,2.7151,74.69,-0.2537,-0.0694,0.1843,0.123796,30.194,-437.931449,-437.923108,-437.922164,-437.965266,9
54671,CC(=O)C1=CCOC1=O,2.8341,69.15,-0.2605,-0.0807,0.1797,0.111594,29.24,-457.833581,-457.825374,-457.824429,-457.867255,9
54672,NC(=[NH2+])C1=CN[CH-]C1=O,4.8301,75.82,-0.1849,-0.0002,0.1848,0.126724,31.378,-434.118195,-434.110243,-434.109299,-434.150483,9
54673,C1CC(=O)C(=C1)C(=O)N,2.8789,73.42,-0.2452,-0.0638,0.1814,0.125217,30.298,-437.969965,-437.96181,-437.960866,-438.003119,9
54674,C1C=C(C(=O)N1)C(=O)N,3.8291,69.5,-0.2464,-0.0524,0.194,0.114311,29.74,-454.036661,-454.028667,-454.027723,-454.069442,9
54675,NC(=O)C1=CCOC1=N,2.657,70.97,-0.2497,-0.0551,0.1946,0.114307,29.127,-454.010638,-454.002905,-454.001961,-454.04313,9
54676,C1C=C(C(=O)O1)C(=O)N,2.0404,65.51,-0.2585,-0.0685,0.1899,0.102081,28.25,-473.911187,-473.903557,-473.902613,-473.943638,9
54677,[O-]C(=O)C1=CCNC1=[NH2+],7.5448,70.67,-0.2528,-0.0572,0.1956,0.113997,28.764,-454.014372,-454.006515,-454.005571,-454.047531,9
54678,CC(=O)C1=CCCCC1,3.0447,86.68,-0.2366,-0.0394,0.1971,0.183207,33.879,-387.141106,-387.132162,-387.131218,-387.175101,9
54679,CC(=O)C1=CCCOC1,1.947,79.79,-0.2435,-0.0478,0.1957,0.159068,32.378,-423.055508,-423.046762,-423.045818,-423.089377,9
54680,CC(=O)C1=CCOCC1,2.232,79.75,-0.2424,-0.0475,0.1949,0.159096,32.294,-423.056256,-423.047569,-423.046624,-423.090016,9
54681,CC(=O)C1=CNCCC1,4.6387,86.19,-0.1956,-0.0123,0.1833,0.172242,33.735,-403.196489,-403.187468,-403.186524,-403.230344,9
54682,CC(=O)C1=NCCCN1,2.2142,79.05,-0.2207,-0.0454,0.1753,0.160224,32.742,-419.254414,-419.245395,-419.244451,-419.288954,9
54683,CC(=O)C1=NCCCO1,3.5632,75.01,-0.241,-0.0497,0.1913,0.147647,31.503,-439.122245,-439.113516,-439.112572,-439.156419,9
54684,C1CCC(=CC1)C(=O)N,3.5711,82.77,-0.2382,-0.0171,0.2211,0.173149,33.43,-403.212403,-403.203726,-403.202782,-403.245831,9
54685,C1COCC(=C1)C(=O)N,2.6878,75.92,-0.2448,-0.0259,0.219,0.14893,31.955,-439.126391,-439.117898,-439.116954,-439.15978,9
54686,C1COCC=C1C(=O)N,2.9042,75.86,-0.2437,-0.0253,0.2183,0.149027,31.845,-439.127616,-439.119192,-439.118248,-439.160856,9
54687,C1CC(=CNC1)C(=O)N,4.3886,81.7,-0.1936,0.0056,0.1992,0.162207,33.137,-419.265199,-419.256554,-419.25561,-419.298464,9
54688,C1CNC(=NC1)C(=O)N,1.8951,74.9,-0.2184,-0.0152,0.2032,0.15052,31.963,-435.330639,-435.322118,-435.321174,-435.364049,9
54689,C1CN=C(OC1)C(=O)N,3.839,70.96,-0.2397,-0.0251,0.2146,0.137665,30.952,-455.196508,-455.188095,-455.187151,-455.230139,9
54690,[O-]C(=O)C1=CCC[NH2+]C1,15.3507,76.97,-0.1666,-0.0233,0.1433,0.150586,30.5,-439.06337,-439.055209,-439.054265,-439.096763,9
54691,[O-]C(=O)C1=CC[NH2+]CC1,16.7971,77.95,-0.1596,-0.0305,0.129,0.15039,30.52,-439.055918,-439.047747,-439.046802,-439.089393,9
54692,CC(=O)C1C2C3C1CN23,2.0576,75.43,-0.2411,-0.0172,0.2239,0.14738,29.744,-401.895076,-401.887211,-401.886267,-401.928108,9
54693,CC(=O)C1C2C3CC1C23,2.6895,78.16,-0.2304,-0.0095,0.2209,0.159017,30.719,-385.856849,-385.848795,-385.84785,-385.890383,9
54694,CC(=O)C1C2C3CC1N23,1.9202,74.4,-0.2378,-0.0207,0.2171,0.147618,29.718,-401.905881,-401.897902,-401.896958,-401.939803,9
54695,CC(=O)C1C2C3CN1C23,3.7117,74.8,-0.2281,-0.0165,0.2116,0.147184,29.955,-401.881744,-401.873829,-401.872885,-401.915103,9
54696,CC(=O)C1C2C3OC1C23,3.0781,70.43,-0.2347,-0.0081,0.2266,0.134624,29.345,-421.770302,-421.762528,-421.761584,-421.803354,9
54697,CC(=O)C1C2CC3C2N13,3.5593,74.69,-0.238,-0.0174,0.2206,0.147301,29.815,-401.893824,-401.885939,-401.884995,-401.926922,9
54698,CC(=O)N1C2C3CC1C23,3.7023,75.98,-0.2254,0.0229,0.2483,0.147642,29.847,-401.914136,-401.906296,-401.905352,-401.947011,9
54699,NC(=O)C1C2C3C1CN23,3.3141,71.85,-0.2383,0.0248,0.2631,0.137065,29.457,-417.967083,-417.959243,-417.958299,-418.000244,9
54700,NC(=O)C1C2C3CC1C23,3.3886,74.84,-0.233,0.0282,0.2612,0.148877,30.361,-401.928281,-401.920386,-401.919441,-401.961712,9
54701,NC(=O)C1C2C3CC1N23,3.0459,71.17,-0.2379,0.0174,0.2553,0.137653,29.29,-417.977895,-417.970131,-417.969187,-418.010949,9
54702,NC(=O)C1C2C3CN1C23,4.6204,71.16,-0.2265,0.0254,0.2519,0.136826,29.721,-417.953007,-417.945154,-417.94421,-417.986329,9
54703,NC(=O)C1C2C3OC1C23,3.5189,67.26,-0.231,0.0236,0.2546,0.12549,28.176,-437.845573,-437.838407,-437.837462,-437.877753,9
54704,NC(=O)C1C2CC3C2N13,2.6182,70.54,-0.2376,0.0314,0.2689,0.137397,29.282,-417.970712,-417.963139,-417.962195,-418.003315,9
54705,NC(=O)N1C2C3CC1C23,3.4512,72.63,-0.2221,0.0517,0.2737,0.137652,29.111,-417.97257,-417.965252,-417.964308,-418.004478,9
54706,[O-]C(=O)C1C2C3[NH2+]C1C23,6.5838,67.17,-0.2389,0.0178,0.2567,0.126695,26.363,-437.848402,-437.841785,-437.840841,-437.879686,9
54707,CC(=O)C1C2C3CC2C13,2.4843,80.37,-0.2351,-0.0113,0.2238,0.158647,30.43,-385.832806,-385.824832,-385.823887,-385.866025,9
54708,CC(=O)C1C2C3CC2N13,1.9258,76.69,-0.2411,-0.0204,0.2207,0.146698,29.836,-401.864114,-401.856187,-401.855243,-401.897343,9
54709,CC(=O)C1C2C3CN2C13,1.3475,76.7,-0.2341,-0.0202,0.2139,0.14685,29.697,-401.863017,-401.855122,-401.854178,-401.89631,9
54710,CC(=O)C1C2C3OC2C13,3.4705,72.76,-0.2372,-0.0224,0.2148,0.134295,29.211,-421.745714,-421.737953,-421.737009,-421.779107,9
54711,CC(=O)N1C2C3CC2C13,3.6742,77.75,-0.2258,0.0236,0.2494,0.147028,29.786,-401.884434,-401.87653,-401.875586,-401.917524,9
54712,CC(=O)N1C2C3NC2C13,3.9436,73.79,-0.2321,0.0184,0.2504,0.135408,29.142,-417.915976,-417.908177,-417.907233,-417.949042,9
54713,CC(=O)N1C2C3OC2C13,2.5909,69.5,-0.2378,0.013,0.2508,0.12224,28.7,-437.792339,-437.784587,-437.783643,-437.825442,9
54714,NC(=O)C1C2C3CC2C13,3.2522,77.1,-0.2372,0.0276,0.2648,0.148269,30.14,-401.905014,-401.897002,-401.896058,-401.939281,9
54715,NC(=O)C1C2C3CC2N13,2.7166,72.64,-0.2398,0.0316,0.2714,0.136894,29.154,-417.938266,-417.93074,-417.929796,-417.970705,9
54716,NC(=O)C1C2C3CN2C13,2.2727,73.33,-0.2306,0.0197,0.2503,0.136729,29.325,-417.935474,-417.927703,-417.926759,-417.968667,9
54717,NC(=O)C1C2C3OC2C13,4.6793,69.02,-0.233,0.0203,0.2533,0.124013,28.922,-437.818272,-437.810603,-437.809659,-437.851137,9
54718,NC(=O)N1C2C3CC2C13,3.2345,73.28,-0.2282,0.0468,0.275,0.137121,28.977,-417.949191,-417.941836,-417.940892,-417.981265,9
54719,NC(=O)N1C2C3NC2C13,4.0082,69.4,-0.2339,0.0418,0.2757,0.125552,28.304,-433.980898,-433.97366,-433.972716,-434.012935,9
54720,NC(=O)N1C2C3OC2C13,3.1329,65.15,-0.24,0.0366,0.2765,0.112434,27.85,-453.857411,-453.85023,-453.849286,-453.889445,9
54721,[O-]C(=O)C1C2C3[NH2+]C2C13,5.3876,68.21,-0.2582,0.0065,0.2647,0.126855,26.975,-437.86744,-437.860693,-437.859749,-437.898476,9
54722,CC(=O)C1C2C3CC3C12,2.88,78.42,-0.2125,-0.0104,0.2021,0.15787,32.077,-385.827258,-385.818941,-385.817996,-385.860452,9
54723,CC(=O)C1C2C3CC3N12,1.7514,74.81,-0.2305,-0.0202,0.2103,0.14613,31.192,-401.864062,-401.855901,-401.854957,-401.896963,9
54724,CC(=O)C1C2C3CN3C12,1.8262,75.27,-0.2254,-0.0198,0.2056,0.146156,31.14,-401.865422,-401.857181,-401.856237,-401.898806,9
54725,CC(=O)C1C2C3NC3C12,4.0458,75.47,-0.2122,0.0152,0.2275,0.146454,31.132,-401.872232,-401.864183,-401.863239,-401.904894,9
54726,CC(=O)C1C2C3OC3C12,4.0209,71.16,-0.2255,0.0055,0.231,0.133764,30.35,-421.757105,-421.749129,-421.748185,-421.7898,9
54727,CC(=O)N1C2C3CC3C12,3.4265,77.7,-0.2248,0.0117,0.2364,0.146164,31.143,-401.889426,-401.881152,-401.880208,-401.92302,9
54728,CC(=O)N1C2C3NC3C12,4.7625,72.31,-0.2284,0.0324,0.2608,0.134877,30.155,-417.928833,-417.920913,-417.919968,-417.961586,9
54729,CC(=O)N1C2C3OC3C12,4.0153,70.31,-0.2374,0.01,0.2474,0.121668,29.664,-437.804128,-437.796047,-437.795103,-437.8377,9
54730,NC(=O)C1C2C3CC3C12,3.6001,74.43,-0.2125,0.0299,0.2423,0.147865,31.614,-401.899444,-401.891394,-401.89045,-401.93217,9
54731,NC(=O)C1C2C3CC3N12,2.5163,70.84,-0.2295,0.0221,0.2516,0.136018,30.819,-417.937128,-417.929147,-417.928203,-417.969715,9
54732,NC(=O)C1C2C3CN3C12,2.3669,71.32,-0.2262,0.0221,0.2483,0.136117,30.718,-417.937693,-417.9297,-417.928756,-417.970561,9
54733,NC(=O)C1C2C3NC3C12,4.5688,71.36,-0.2139,0.0447,0.2586,0.136633,30.395,-417.941514,-417.933877,-417.932932,-417.973602,9
54734,NC(=O)C1C2C3OC3C12,4.3234,67.28,-0.2286,0.0397,0.2683,0.123891,29.671,-437.827113,-437.819532,-437.818588,-437.859269,9
54735,NC(=O)N1C2C3CC3C12,3.1771,73.05,-0.2198,0.0364,0.2562,0.1363,30.419,-417.955086,-417.947376,-417.946432,-417.98755,9
54736,NC(=O)N1C2C3NC3C12,3.8489,70.07,-0.2157,0.0376,0.2533,0.124547,29.652,-433.986015,-433.978429,-433.977485,-434.018398,9
54737,NC(=O)N1C2C3OC3C12,3.1624,65.69,-0.2336,0.0282,0.2618,0.111813,28.896,-453.869836,-453.862345,-453.861401,-453.902198,9
54738,CC(=O)C1C2CC(=O)C12,5.3431,74.26,-0.2372,-0.0308,0.2064,0.134196,31.117,-421.836381,-421.827987,-421.827042,-421.869872,9
54739,CC(=O)C1C2CC(=O)N12,5.4101,70.59,-0.2461,-0.0433,0.2028,0.122361,30.36,-437.881317,-437.873049,-437.872104,-437.914583,9
54740,CC(=O)C1C2N1CC2=O,3.2248,70.09,-0.2516,-0.0408,0.2108,0.12214,30.383,-437.866166,-437.857743,-437.856798,-437.900619,9
54741,CC(=O)C1C2NC(=O)C12,4.7148,69.14,-0.2436,-0.0351,0.2085,0.12321,30.195,-437.89343,-437.885127,-437.884183,-437.927401,9
54742,CC(=O)C1C2OC(=N)C12,4.7331,71.67,-0.2483,-0.0271,0.2212,0.12253,30.323,-437.868013,-437.859758,-437.858814,-437.901481,9
54743,CC(=O)C1C2OC(=O)C12,6.2266,66.21,-0.2581,-0.0348,0.2232,0.110462,29.31,-457.771991,-457.763905,-457.762961,-457.805282,9
54744,CC(=O)N1C2CC(=O)C12,1.3316,72.16,-0.2445,-0.0344,0.21,0.12188,30.651,-437.880218,-437.871663,-437.870719,-437.914264,9
54745,NC(=O)C1C2CC(=O)C12,1.7575,68.97,-0.25,-0.0219,0.2281,0.12391,30.738,-437.906191,-437.897929,-437.896985,-437.940056,9
54746,NC(=O)C1C2CC(=O)N12,6.0694,66.93,-0.242,-0.0155,0.2265,0.112261,29.962,-453.952603,-453.944529,-453.943585,-453.985584,9
54747,NC(=O)C1C2N1CC2=O,3.2332,65.67,-0.2532,-0.0322,0.221,0.112009,29.916,-453.937847,-453.92975,-453.928806,-453.971565,9
54748,NC(=O)C1C2NC(=O)C12,5.0247,65.49,-0.244,-0.0054,0.2386,0.113304,29.568,-453.964974,-453.957055,-453.956111,-453.998515,9
54749,NC(=O)C1C2OC(=N)C12,3.3267,67.23,-0.2495,-0.009,0.2406,0.112895,29.534,-453.941691,-453.933887,-453.932943,-453.974573,9
54750,NC(=O)C1C2OC(=O)C12,3.0011,62.09,-0.2564,-0.0267,0.2297,0.100885,28.489,-473.845016,-473.837379,-473.836435,-473.877829,9
54751,NC(=O)N1C2CC(=O)C12,1.2145,67.71,-0.2431,-0.0316,0.2115,0.111846,30.009,-453.94736,-453.939262,-453.938318,-453.980824,9
54752,[O-]C(=O)C1C2CC(=[NH2+])N12,2.9755,64.05,-0.2661,-0.0035,0.2626,0.114398,27.242,-453.946122,-453.939341,-453.938397,-453.977049,9
54753,[O-]C(=O)C1C2NC(=[NH2+])C12,2.7235,64.15,-0.2457,0.0061,0.2517,0.114583,27.468,-453.943276,-453.936459,-453.935515,-453.974281,9
54754,CC(=O)C1C2CC1(C)C2,2.6927,83.8,-0.2353,-0.0134,0.2218,0.181275,34.473,-387.068104,-387.058999,-387.058055,-387.102227,9
54755,CC(=O)C1C2CC1(C)O2,2.0996,76.33,-0.2333,-0.0244,0.2089,0.156471,33.591,-422.982732,-422.973689,-422.972745,-423.017006,9
54756,CC(=O)C1C2CC1(O)C2,2.6659,76.11,-0.235,-0.0107,0.2243,0.157665,33.319,-422.996554,-422.987724,-422.986779,-423.030377,9
54757,CC(=O)C1N2CC1(C)C2,3.8907,80.33,-0.2323,-0.0218,0.2105,0.16954,33.733,-403.089769,-403.08076,-403.079816,-403.123807,9
54758,CC(=O)C1N2CC1(O)C2,3.6076,72.98,-0.2422,-0.0191,0.2231,0.146002,32.517,-439.020345,-439.011622,-439.010677,-439.054049,9
54759,CC(=O)N1C2CC1(C)C2,3.3051,81.08,-0.2265,0.0202,0.2467,0.169488,33.878,-403.121455,-403.11242,-403.111476,-403.155312,9
54760,CC12CC(C1)C2C(N)=O,3.1498,80.1,-0.2395,0.0269,0.2664,0.171038,34.108,-403.140734,-403.131822,-403.130878,-403.174759,9
54761,CC12CC(C1)N2C(N)=O,2.9674,77.02,-0.2293,0.0448,0.2741,0.159624,33.06,-419.186676,-419.178206,-419.177262,-419.219559,9
54762,CC12CC([NH2+]1)C2C([O-])=O,6.148,72.83,-0.2487,0.0162,0.2648,0.148458,30.397,-439.064975,-439.057118,-439.056174,-439.097448,9
54763,CC12CC(O1)C2C(N)=O,2.8882,72.95,-0.2359,0.0235,0.2593,0.146996,32.545,-439.060873,-439.052396,-439.051452,-439.094231,9
54764,CC12CN(C1)C2C(N)=O,2.0411,76.04,-0.2399,0.0279,0.2677,0.159729,33.054,-419.167709,-419.159068,-419.158124,-419.201045,9
54765,CC12C[NH+](C1)C2C([O-])=O,10.1043,73.42,-0.194,0.0139,0.2079,0.148042,30.879,-439.013163,-439.004994,-439.00405,-439.046236,9
54766,NC(=O)C1C2CC1(O)C2,4.2986,72.2,-0.2521,0.0195,0.2715,0.147981,32.319,-439.071949,-439.063593,-439.062649,-439.105224,9
54767,NC(=O)C1N2CC1(O)C2,5.2296,68.95,-0.2421,0.025,0.2671,0.136136,31.804,-455.092729,-455.084419,-455.083475,-455.125923,9
54768,[NH3+]C12CC(C1)C2C([O-])=O,5.9537,72.01,-0.2488,0.0224,0.2712,0.149204,30.791,-439.069282,-439.061469,-439.060525,-439.101713,9
54769,[NH3+]C12CN(C1)C2C([O-])=O,6.7504,68.86,-0.2544,0.0096,0.264,0.137359,30.135,-455.09,-455.082253,-455.081308,-455.122417,9
54770,CC(=O)C1C2CC1C2=O,2.3509,73.7,-0.2468,-0.0296,0.2172,0.13456,30.577,-421.80704,-421.798713,-421.797769,-421.840758,9
54771,CC(=O)C1C2NC1C2=O,2.3,70.49,-0.2507,-0.0246,0.2261,0.122847,29.923,-437.840115,-437.831873,-437.830929,-437.874002,9
54772,CC(=O)C1C2OC1C2=O,1.7149,67.39,-0.2579,-0.0338,0.2241,0.109621,29.561,-457.711488,-457.703224,-457.70228,-457.746056,9
54773,CC(=O)N1C2CC1C2=O,3.0925,71.22,-0.2471,-0.0159,0.2312,0.12237,30.062,-437.850444,-437.842165,-437.841221,-437.88396,9
54774,NC(=O)C1C2CC1C2=O,3.5026,69.84,-0.2439,0.006,0.2499,0.124334,30.253,-437.878852,-437.870659,-437.869715,-437.912399,9
54775,NC(=O)C1C2NC1C2=O,3.6085,67.92,-0.2506,-0.0168,0.2338,0.1133,29.012,-453.915503,-453.907674,-453.90673,-453.94941,9
54776,NC(=O)C1C2OC1C2=O,2.3845,63.84,-0.2579,-0.0314,0.2264,0.099893,28.775,-473.787295,-473.779472,-473.778528,-473.820633,9
54777,NC(=O)N1C2CC1C2=O,3.0134,66.86,-0.2486,-0.012,0.2366,0.112496,29.245,-453.915745,-453.908014,-453.90707,-453.94832,9
54778,CC(=O)C1C2CC1C=C2,2.4524,79.77,-0.2251,-0.0197,0.2054,0.159289,31.113,-385.873094,-385.865036,-385.864092,-385.906258,9
54779,CC(=O)C1C2OC1C=C2,2.371,72.16,-0.2353,-0.0304,0.2049,0.134993,29.813,-421.788033,-421.780199,-421.779254,-421.8214,9
54780,CC(=O)N1C2CC1C=C2,3.7164,77.28,-0.2274,-0.0068,0.2206,0.147667,30.38,-401.92687,-401.918923,-401.917979,-401.959728,9
54781,NC(=O)C1C2CC1C=C2,3.3013,76.09,-0.2256,0.003,0.2286,0.149063,30.796,-401.944718,-401.936787,-401.935843,-401.977818,9
54782,NC(=O)C1C2OC1C=C2,2.6634,68.76,-0.2341,-0.0221,0.2119,0.125336,28.949,-437.865123,-437.857719,-437.856774,-437.897551,9
54783,NC(=O)N1C2CC1C=C2,3.2919,72.91,-0.2308,-0.0035,0.2273,0.137797,29.534,-417.990725,-417.983344,-417.9824,-418.022585,9
54784,[O-]C(=O)C1C2[NH2+]C1C=C2,5.9719,68.71,-0.2404,-0.0316,0.2088,0.126927,26.894,-437.870956,-437.864194,-437.86325,-437.902322,9
54785,CC(=O)C1C2CC1CC2,2.5481,82.56,-0.2382,-0.0112,0.2269,0.18378,32.201,-387.104476,-387.096174,-387.09523,-387.137762,9
54786,CC(=O)C1C2CC1OC2,1.3835,76.01,-0.2411,-0.0194,0.2217,0.159526,30.791,-423.020453,-423.01239,-423.011446,-423.053648,9
54787,CC(=O)C1C2CCC1O2,1.9465,74.33,-0.2399,-0.0234,0.2165,0.159534,30.891,-423.024103,-423.015929,-423.014985,-423.057841,9
54788,CC(=O)N1C2CC1CC2,3.4925,79.03,-0.2317,0.022,0.2537,0.172304,31.438,-403.165636,-403.157377,-403.156433,-403.199052,9
54789,NC(=O)C1C2CC1CC2,3.3161,78.94,-0.2403,0.0284,0.2687,0.173574,31.832,-403.175942,-403.167794,-403.16685,-403.209293,9
54790,NC(=O)C1C2CC1OC2,2.4794,72.29,-0.2405,0.0205,0.261,0.149302,30.449,-439.092248,-439.084287,-439.083343,-439.12556,9
54791,NC(=O)C1C2CCC1O2,3.0881,71.56,-0.2418,0.0139,0.2557,0.149531,30.471,-439.096702,-439.088747,-439.087802,-439.129865,9
54792,NC(=O)N1C2CC1CC2,3.3891,75.84,-0.2304,0.05,0.2804,0.162314,30.703,-419.225735,-419.218032,-419.217088,-419.257997,9
54793,[O-]C(=O)C1C2CC1[NH2+]C2,13.9888,75.74,-0.1721,-0.0108,0.1612,0.150251,29.108,-439.034641,-439.027085,-439.026141,-439.067885,9
54794,[O-]C(=O)C1C2CCC1[NH2+]2,12.6738,72.3,-0.1767,-0.0053,0.1713,0.1506,29.014,-439.046692,-439.039275,-439.03833,-439.07902,9
54795,[O-]C(=O)C1C2C[NH+]1CC2,10.0611,71.56,-0.1965,0.0344,0.2309,0.150774,28.305,-439.058326,-439.051078,-439.050134,-439.090433,9
54796,CC(=N)N1C2CC2C1=O,1.2306,76.09,-0.2412,-0.0126,0.2286,0.135797,30.831,-418.013553,-418.00514,-418.004196,-418.047226,9
54797,CC(=O)C1C2CC2C1=O,2.1772,73.76,-0.241,-0.0259,0.2151,0.134184,31.196,-421.837858,-421.829394,-421.82845,-421.871377,9
54798,CC(=O)C1C2CN2C1=O,2.0529,69.42,-0.2506,-0.0343,0.2163,0.122562,30.278,-437.882563,-437.874212,-437.873268,-437.916073,9
54799,CC(=O)C1C2NC2C1=O,3.0627,70.1,-0.2418,-0.0315,0.2103,0.122161,30.636,-437.868166,-437.859679,-437.858735,-437.902022,9
54800,CC(=O)N1C2CC2C1=N,0.8519,76.14,-0.2504,-0.0136,0.2368,0.13559,30.946,-418.009367,-418.001042,-418.000098,-418.04263,9
54801,CC(=O)N1C2CC2C1=O,2.2788,71.27,-0.2576,-0.0267,0.2309,0.123235,30.044,-437.91427,-437.905903,-437.904959,-437.948089,9
54802,NC(=N)N1C2CC2C1=O,1.1059,71.85,-0.2324,-0.0093,0.223,0.125471,30.292,-434.073448,-434.065541,-434.064597,-434.106008,9
54803,NC(=O)C1C2CC2C1=O,1.4328,69.37,-0.2425,-0.0245,0.218,0.124345,30.385,-437.910841,-437.902761,-437.901817,-437.94397,9
54804,NC(=O)C1C2CN2C1=O,0.6288,65.16,-0.2502,-0.0276,0.2226,0.112746,29.495,-453.955607,-453.947638,-453.946694,-453.988703,9
54805,NC(=O)C1C2NC2C1=O,2.5016,65.9,-0.2428,-0.0341,0.2087,0.112525,29.828,-453.941759,-453.933734,-453.93279,-453.97479,9
54806,NC(=O)C1C2OC2C1=O,2.4506,62.07,-0.249,-0.0463,0.2027,0.099771,29.011,-473.821845,-473.813909,-473.812965,-473.854923,9
54807,NC(=O)C1N2CC2C1=O,1.5704,66.21,-0.2523,-0.0377,0.2146,0.112396,29.654,-453.943001,-453.935027,-453.934083,-453.976,9
54808,NC(=O)N1C2CC2C1=N,1.4146,71.8,-0.2486,0.0009,0.2495,0.125382,30.241,-434.072721,-434.064766,-434.063822,-434.105537,9
54809,NC(=O)N1C2CC2C1=O,1.8978,66.81,-0.2598,-0.0166,0.2432,0.113195,29.417,-453.982728,-453.974822,-453.973877,-454.015487,9
54810,[O-]C(=O)C1C2CN2C1=[NH2+],1.0397,66.96,-0.1954,0.0257,0.2211,0.110016,31.961,-453.93496,-453.925382,-453.924438,-453.972672,9
54811,CC(=O)C1C2C=CCN12,1.0669,76.29,-0.2238,-0.0247,0.199,0.146896,30.955,-401.937325,-401.929004,-401.92806,-401.970984,9
54812,CC(=O)C1C2CC=CC12,2.3787,81.12,-0.222,-0.0088,0.2131,0.159262,31.622,-385.908797,-385.900507,-385.899563,-385.941998,9
54813,CC(=O)C1C2CN=CN12,4.0122,72.72,-0.2394,-0.0313,0.2081,0.135729,29.757,-418.001058,-417.99286,-417.991916,-418.034838,9
54814,CC(=O)C1C2OC=NC12,3.2713,69.25,-0.239,-0.017,0.222,0.124234,28.66,-437.8946,-437.886856,-437.885911,-437.927334,9
54815,CC(=O)N1C2CC=CC12,3.064,76.33,-0.2386,-0.0085,0.2301,0.147711,30.617,-401.963906,-401.95574,-401.954795,-401.997065,9
54816,NC(=O)C1C2C=CCN12,3.0335,73.79,-0.2195,0.0092,0.2287,0.137222,30.335,-418.01311,-418.00523,-418.004286,-418.045873,9
54817,NC(=O)C1C2CC=CC12,3.1226,75.67,-0.2284,0.0163,0.2447,0.149098,31.129,-401.978676,-401.970639,-401.969695,-402.011973,9
54818,NC(=O)C1C2CN=CN12,4.8965,68.23,-0.2409,0.0062,0.2471,0.125518,29.426,-434.07189,-434.063905,-434.062961,-434.105168,9
54819,NC(=O)C1C2OC=NC12,3.8001,65.24,-0.2426,0.0139,0.2565,0.114161,28.163,-453.964129,-453.956686,-453.955742,-453.996416,9
54820,NC(=O)N1C2CC=CC12,2.8864,72.41,-0.2366,0.0017,0.2383,0.137784,29.956,-418.029269,-418.021617,-418.020673,-418.061416,9
54821,[O-]C(=O)C1C2C[NH+]=CN12,3.0405,62.83,-0.2578,-0.007,0.2508,0.11652,24.674,-453.961576,-453.955403,-453.954459,-453.992192,9
54822,[O-]C(=O)C1C2NC=[NH+]C12,3.1328,63.34,-0.2435,0.011,0.2545,0.117427,24.582,-453.97025,-453.964361,-453.963417,-454.000429,9
54823,CC(=O)C1C2CCC12C,2.6723,84.48,-0.2274,-0.0088,0.2186,0.181154,35.147,-387.09121,-387.081853,-387.080908,-387.125653,9
54824,CC(=O)C1C2CCC12O,1.9342,77.27,-0.2304,-0.0117,0.2187,0.157527,34.0,-423.014519,-423.005471,-423.004527,-423.048556,9
54825,CC(=O)C1C2COC12C,3.5975,77.55,-0.2275,-0.0102,0.2172,0.15695,33.654,-423.008388,-422.999243,-422.998299,-423.042607,9
54826,CC(=O)C1C2OCC12C,3.5832,77.39,-0.2283,-0.0112,0.2171,0.156898,33.635,-423.004353,-422.995161,-422.994217,-423.038724,9
54827,CC(=O)C1C2OCC12O,3.1186,70.01,-0.2268,-0.0148,0.212,0.133316,32.374,-458.92528,-458.916486,-458.915542,-458.959212,9
54828,CC(=O)C1N2CCC12C,2.1326,81.27,-0.2346,-0.0227,0.2119,0.169316,34.411,-403.128354,-403.119124,-403.11818,-403.162602,9
54829,CC(=O)N1C2CCC12C,3.4047,81.86,-0.2292,0.0176,0.2468,0.169038,34.628,-403.143521,-403.13409,-403.133146,-403.177889,9
54830,CC12CCC1C2C(N)=O,3.2836,80.7,-0.2314,0.0293,0.2607,0.170958,34.776,-403.161927,-403.15278,-403.151836,-403.195864,9
54831,CC12CCC1N2C(N)=O,3.2117,77.55,-0.228,0.0434,0.2714,0.159096,33.85,-419.208788,-419.199906,-419.198962,-419.242245,9
54832,CC12CCN1C2C(N)=O,1.8183,75.22,-0.232,0.0161,0.2481,0.15893,34.102,-419.19883,-419.189704,-419.18876,-419.232927,9
54833,CC12C[NH2+]C1C2C([O-])=O,6.5597,72.31,-0.2382,0.0245,0.2627,0.148425,30.988,-439.081243,-439.073147,-439.072203,-439.113924,9
54834,CC12COC1C2C(N)=O,3.1327,72.64,-0.2325,0.029,0.2615,0.147479,32.553,-439.078605,-439.070015,-439.069071,-439.111967,9
54835,CC12[NH2+]CC1C2C([O-])=O,6.6605,72.38,-0.238,0.0247,0.2627,0.148448,30.982,-439.083558,-439.07548,-439.074536,-439.116188,9
54836,CC12OCC1C2C(N)=O,3.8202,73.06,-0.2304,0.0241,0.2545,0.146846,33.142,-439.078458,-439.069586,-439.068641,-439.112695,9
54837,NC(=O)C1C2CCC12O,2.8083,73.35,-0.2351,0.0254,0.2605,0.147481,33.509,-439.08527,-439.076517,-439.075573,-439.118753,9
54838,NC(=O)C1C2OCC12O,2.014,65.18,-0.2362,0.0246,0.2607,0.123762,31.434,-475.000121,-474.991818,-474.990874,-475.033276,9
54839,[NH3+]C12CCC1C2C([O-])=O,4.8911,71.7,-0.2248,0.0104,0.2352,0.148002,32.48,-439.080798,-439.072243,-439.071299,-439.114643,9
54840,[NH3+]C12CNC1C2C([O-])=O,6.0682,68.37,-0.2125,0.0141,0.2266,0.13649,31.993,-455.109943,-455.101489,-455.100545,-455.143348,9
54841,[NH3+]C12COC1C2C([O-])=O,5.7169,64.62,-0.2304,0.0054,0.2359,0.1237,31.084,-474.990243,-474.981892,-474.980948,-475.023756,9
54842,OC12C[NH2+]C1C2C([O-])=O,5.171,64.96,-0.2427,0.0191,0.2618,0.12475,29.824,-475.003634,-474.995849,-474.994905,-475.036007,9
54843,CC(=O)C1C2CCCC12,2.4592,82.87,-0.2355,-0.0086,0.2269,0.183363,33.115,-387.116958,-387.108057,-387.107112,-387.151453,9
54844,CC(=O)C1C2CCCN12,1.6326,79.92,-0.2296,-0.0213,0.2084,0.171616,32.227,-403.152262,-403.143634,-403.14269,-403.186052,9
54845,CC(=O)C1C2CCOC12,2.8248,76.34,-0.229,-0.0101,0.2189,0.159317,31.566,-423.034693,-423.026166,-423.025221,-423.068385,9
54846,CC(=O)C1C2COCC12,3.4539,74.87,-0.2369,-0.0089,0.228,0.15913,31.44,-423.033924,-423.025456,-423.024511,-423.067714,9
54847,CC(=O)C1C2OCOC12,3.1684,69.62,-0.2318,-0.0143,0.2176,0.134925,30.083,-458.95153,-458.943216,-458.942271,-458.985075,9
54848,CC(=O)N1C2CCCC12,3.4201,78.79,-0.2379,0.0174,0.2553,0.171856,32.097,-403.175069,-403.166493,-403.165548,-403.208741,9
54849,CC(=O)N1C2COCC12,3.6797,72.15,-0.2424,0.0141,0.2566,0.147948,30.297,-439.091754,-439.083595,-439.082651,-439.124739,9
54850,NC(=O)C1C2CCCC12,3.3691,77.64,-0.2373,0.0282,0.2655,0.172982,32.807,-403.186896,-403.178219,-403.177275,-403.221392,9
54851,NC(=O)C1C2CCCN12,2.2165,74.02,-0.2258,0.0167,0.2425,0.161258,31.961,-419.221779,-419.213324,-419.21238,-419.255391,9
54852,NC(=O)C1C2CCOC12,3.57,71.43,-0.2358,0.0271,0.2628,0.149791,30.425,-439.10511,-439.097218,-439.096274,-439.137949,9
54853,NC(=O)C1C2COCC12,3.9076,71.07,-0.2381,0.031,0.2691,0.14906,31.044,-439.106253,-439.098063,-439.097118,-439.139196,9
54854,NC(=O)C1C2OCOC12,3.8587,64.48,-0.2401,0.0272,0.2673,0.125279,29.135,-475.022773,-475.014999,-475.014055,-475.055684,9
54855,NC(=O)N1C2CCCC12,3.2438,74.78,-0.2409,0.0461,0.287,0.162059,31.301,-419.241029,-419.233019,-419.232075,-419.273532,9
54856,NC(=O)N1C2COCC12,3.7709,68.28,-0.2449,0.0452,0.2902,0.13789,29.651,-455.157616,-455.149899,-455.148955,-455.189814,9
54857,[O-]C(=O)C1C2CC[NH2+]C12,6.5506,71.27,-0.241,0.0247,0.2657,0.150753,28.903,-439.109756,-439.102386,-439.101442,-439.141834,9
54858,[O-]C(=O)C1C2C[NH2+]CC12,6.8305,71.75,-0.2359,0.0293,0.2652,0.151089,28.558,-439.114119,-439.106834,-439.10589,-439.146058,9
54859,CC(=O)C1C=CC2CC12,2.3491,80.61,-0.2289,-0.0132,0.2158,0.159013,31.816,-385.904949,-385.896553,-385.895609,-385.938762,9
54860,CC(=O)C1C=CC2CN12,1.7997,76.26,-0.2262,-0.0157,0.2105,0.146998,30.941,-401.942131,-401.933853,-401.932909,-401.975905,9
54861,CC(=O)C1C=CC2NC12,3.2061,77.09,-0.2316,-0.0054,0.2262,0.147958,30.845,-401.945345,-401.93726,-401.936316,-401.978361,9
54862,CC(=O)C1C=CC2OC12,2.9764,73.0,-0.2408,-0.0176,0.2231,0.135148,30.121,-421.828495,-421.820488,-421.819544,-421.861474,9
54863,CC(=O)C1N=CN2CC12,0.7296,72.51,-0.2409,-0.0227,0.2182,0.135883,29.792,-418.004661,-417.996534,-417.99559,-418.038355,9
54864,CC(=O)N1C=CC2CC12,2.9456,80.84,-0.2073,-0.0042,0.2031,0.148295,30.878,-401.977999,-401.969973,-401.969029,-402.010703,9
54865,CC(=O)N1C=NC2CC12,1.0916,75.64,-0.2373,-0.0232,0.2141,0.136844,29.674,-418.036996,-418.029113,-418.028168,-418.069705,9
54866,NC(=O)C1C=CC2CC12,3.3904,76.69,-0.2295,0.0188,0.2483,0.148926,31.383,-401.97793,-401.969707,-401.968763,-402.01132,9
54867,NC(=O)C1C=CC2CN12,2.6682,72.63,-0.2274,0.006,0.2334,0.137255,30.333,-418.016388,-418.008518,-418.007574,-418.049074,9
54868,NC(=O)C1C=CC2NC12,4.1866,73.39,-0.2321,-0.0002,0.2319,0.13847,29.695,-418.022167,-418.014611,-418.013667,-418.054538,9
54869,NC(=O)C1C=CC2OC12,3.07,69.28,-0.2413,-0.0153,0.226,0.125581,29.126,-437.904604,-437.897083,-437.896139,-437.936982,9
54870,NC(=O)C1N=CN2CC12,2.161,68.79,-0.2394,-0.0136,0.2258,0.126166,29.052,-434.07983,-434.072105,-434.07116,-434.112857,9
54871,NC(=O)N1C=CC2CC12,3.0105,76.42,-0.2041,0.0086,0.2126,0.137959,30.341,-418.039315,-418.031585,-418.030641,-418.071715,9
54872,NC(=O)N1C=NC2CC12,2.1922,71.39,-0.2338,-0.0092,0.2245,0.126509,29.15,-434.099092,-434.091517,-434.090573,-434.131463,9
54873,[O-]C(=O)C1[NH+]=CN2CC12,2.843,66.75,-0.2,0.008,0.208,0.111921,30.234,-454.014104,-454.004573,-454.003629,-454.054696,9
54874,CC(=N)N1C=CCC1=O,4.6849,76.89,-0.228,-0.0227,0.2052,0.136648,30.798,-418.063007,-418.054874,-418.05393,-418.095871,9
54875,CC(=N)N1C=NCC1=N,2.1325,77.19,-0.2416,-0.0213,0.2203,0.137934,30.311,-414.22184,-414.213777,-414.212833,-414.254651,9
54876,CC(=N)N1C=NCC1=O,2.5936,72.14,-0.2606,-0.0352,0.2254,0.125388,29.537,-434.122067,-434.114088,-434.113144,-434.154893,9
54877,CC(=O)C1C=CCC1=O,2.2255,74.81,-0.2457,-0.0371,0.2086,0.134181,31.411,-421.878795,-421.870187,-421.869243,-421.91274,9
54878,CC(=O)C1C=CNC1=O,2.7791,70.94,-0.2261,-0.0217,0.2043,0.12342,30.982,-437.949995,-437.94152,-437.940576,-437.983635,9
54879,CC(=O)C1N=CNC1=O,3.3552,67.15,-0.2464,-0.0337,0.2127,0.111996,29.698,-454.006981,-453.99859,-453.997646,-454.040947,9
54880,CC(=O)N1C=CCC1=N,4.9672,78.46,-0.221,-0.0096,0.2114,0.136004,31.147,-418.052945,-418.044573,-418.043628,-418.08645,9
54881,CC(=O)N1C=CCC1=O,5.489,73.34,-0.2366,-0.0245,0.2121,0.123508,30.399,-437.956106,-437.947832,-437.946888,-437.989516,9
54882,CC(=O)N1C=NCC1=N,2.7581,73.51,-0.2505,-0.0269,0.2236,0.124724,29.919,-434.112977,-434.104749,-434.103805,-434.146435,9
54883,CC(=O)N1C=NCC1=O,3.7805,68.47,-0.2569,-0.0383,0.2186,0.11222,29.161,-454.014436,-454.006306,-454.005362,-454.047829,9
54884,NC(=[NH2+])[C-]1N=COC1=O,4.9293,70.91,-0.1992,-0.025,0.1743,0.103158,29.283,-470.081061,-470.073397,-470.072453,-470.113072,9
54885,C1C=CN(C1=O)C(=N)N,4.6127,73.24,-0.2259,-0.0198,0.2062,0.126138,30.222,-434.120852,-434.11295,-434.112006,-434.153459,9
54886,C1C(=O)N(C=N1)C(=N)N,2.8025,68.6,-0.2531,-0.0331,0.22,0.114864,28.971,-450.179821,-450.172081,-450.171136,-450.212389,9
54887,NC(=O)C1C=CCC1=O,2.099,70.7,-0.2459,-0.0363,0.2096,0.124536,30.359,-437.953526,-437.945474,-437.94453,-437.986714,9
54888,NC(=O)C1N=CNC1=N,5.6085,68.24,-0.2361,-0.0192,0.2169,0.114545,29.626,-450.178375,-450.170479,-450.169535,-450.211324,9
54889,NC(=O)C1N=CNC1=O,3.9447,63.26,-0.2504,-0.0327,0.2178,0.102508,28.513,-470.081304,-470.073626,-470.072682,-470.114065,9
54890,NC(=O)C1N=COC1=O,1.8129,58.96,-0.2654,-0.0449,0.2205,0.089952,27.323,-489.954959,-489.947476,-489.946532,-489.987671,9
54891,NC(=O)N1C=CCC1=N,5.1309,73.83,-0.2209,-0.0049,0.2161,0.126191,30.312,-434.125981,-434.118037,-434.117093,-434.158623,9
54892,C1C=CN(C1=O)C(=O)N,5.6459,69.24,-0.233,-0.0159,0.217,0.11326,29.744,-454.02035,-454.012381,-454.011437,-454.053305,9
54893,NC(=O)N1C=NCC1=N,3.1627,69.39,-0.2452,-0.0171,0.2282,0.114457,29.296,-450.177228,-450.169297,-450.168352,-450.210258,9
54894,C1C(=O)N(C=N1)C(=O)N,4.3357,64.51,-0.259,-0.0294,0.2296,0.10198,28.526,-470.07925,-470.071425,-470.070481,-470.112185,9
54895,[O-]C(=O)C1C=CNC1=[NH2+],1.3451,66.15,-0.1917,0.0404,0.2321,0.11171,32.05,-454.032984,-454.02317,-454.022225,-454.071699,9
54896,CC(=O)C1CC(=O)C=C1,4.9326,75.98,-0.2419,-0.056,0.186,0.134644,31.214,-421.883454,-421.87479,-421.873845,-421.917909,9
54897,CC(=O)[C-]1OC(=[NH2+])C=C1,5.2861,79.96,-0.2019,-0.0334,0.1685,0.123768,31.757,-437.943863,-437.935176,-437.934232,-437.977498,9
54898,NC(=[NH2+])[C-]1OC(=O)C=C1,6.7329,83.83,-0.19,-0.043,0.1471,0.114064,30.803,-454.004009,-453.996006,-453.995062,-454.036459,9
54899,NC(=[NH2+])N1[CH-]C(=O)C=C1,10.0492,90.56,-0.1482,-0.0391,0.1091,0.124506,33.124,-434.060449,-434.051995,-434.051051,-434.093058,9
54900,NC(=O)C1CC(=O)C=C1,6.0449,72.22,-0.2395,-0.0498,0.1897,0.124552,30.784,-437.955313,-437.946879,-437.945934,-437.9894,9
54901,NC(=O)C1NC(=O)C=C1,6.7162,68.24,-0.2458,-0.0376,0.2082,0.113335,30.349,-454.020761,-454.012382,-454.011437,-454.054749,9
54902,NC(=O)C1OC(=N)C=C1,1.2987,70.18,-0.2462,-0.0409,0.2053,0.113581,29.649,-454.001956,-453.993995,-453.993051,-454.035009,9
54903,[O-]C(=O)C1NC(=[NH2+])C=C1,1.2605,65.54,-0.1897,0.0403,0.23,0.111684,32.076,-454.03326,-454.023428,-454.022484,-454.072167,9
54904,CC(=O)C1CC(C1)(C)C,2.5383,86.4,-0.2403,-0.0092,0.2311,0.203173,38.428,-388.315937,-388.30558,-388.304636,-388.35188,9
54905,CC(=O)C1CC(C)(C)O1,1.8765,78.89,-0.2317,-0.0156,0.2161,0.178679,37.209,-424.245063,-424.234786,-424.233841,-424.281432,9
54906,CC(=O)C1CC(C)(O)C1,3.221,79.78,-0.2397,-0.0089,0.2308,0.179263,37.474,-424.244584,-424.234402,-424.233458,-424.280336,9
54907,CC(=O)N1CC(C1)(C)C,4.053,84.77,-0.2313,0.0371,0.2684,0.191798,37.572,-404.381549,-404.370937,-404.369993,-404.418932,9
54908,CC(=O)N1CC(C1)(C)O,3.819,77.67,-0.2331,0.0339,0.267,0.16817,36.467,-440.307821,-440.297585,-440.296641,-440.34387,9
54909,CC1(CC(C1)C(=O)N)C,3.3865,83.12,-0.2432,0.0312,0.2744,0.192896,38.101,-404.387792,-404.377428,-404.376484,-404.424652,9
54910,CC1(C)CC([NH2+]1)C([O-])=O,5.4972,75.27,-0.245,0.0193,0.2643,0.170451,34.671,-440.316547,-440.307342,-440.306398,-440.350856,9
54911,CC1(C)CC(O1)C(N)=O,3.0892,75.18,-0.2327,0.0313,0.264,0.169335,36.289,-440.320757,-440.311056,-440.310112,-440.355569,9
54912,CC1(CN(C1)C(=O)N)C,3.7608,80.44,-0.2322,0.0558,0.2879,0.182141,36.72,-420.443712,-420.433885,-420.43294,-420.478514,9
54913,CC1([NH3+])CC(C1)C([O-])=O,6.8572,75.55,-0.2363,0.0326,0.2689,0.171345,34.309,-440.319576,-440.31074,-440.309796,-440.352782,9
54914,CC1(O)CC(C1)C(N)=O,4.302,76.37,-0.2426,0.0306,0.2732,0.169099,37.105,-440.316222,-440.306127,-440.305183,-440.352199,9
54915,CC1(CN(C1)C(=O)N)O,3.6724,73.41,-0.235,0.0537,0.2887,0.158397,35.654,-456.370106,-456.360545,-456.359601,-456.404568,9
54916,CC(=O)C1CC(C1)C#C,2.6636,83.11,-0.2467,-0.0161,0.2305,0.156814,34.836,-385.869694,-385.860111,-385.859167,-385.904961,9
54917,CC(=O)C1CC(C1)C#N,4.8439,77.45,-0.2599,-0.0297,0.2302,0.146713,32.655,-401.977774,-401.968593,-401.967649,-402.012818,9
54918,CC(=O)C1CC(N1)C#N,5.1281,73.81,-0.2554,-0.0368,0.2186,0.135245,31.94,-418.016859,-418.00776,-418.006815,-418.051766,9
54919,CC(=O)C1CC(O1)C#C,1.353,75.49,-0.2409,-0.0218,0.2191,0.132403,33.328,-421.788295,-421.778816,-421.777871,-421.824295,9
54920,CC(=O)C1CC(O1)C#N,2.4507,70.05,-0.2582,-0.0375,0.2207,0.12205,31.308,-437.89293,-437.883788,-437.882844,-437.928868,9
54921,CC(=O)N1CC(C1)C#C,3.494,80.73,-0.2386,0.0284,0.267,0.145552,33.91,-401.932726,-401.923063,-401.922119,-401.968472,9
54922,CC(=O)N1CC(C1)C#N,3.7886,75.36,-0.2529,0.0106,0.2635,0.135306,31.804,-418.038584,-418.029299,-418.028355,-418.0741,9
54923,NC(=O)C1CC(C1)C#C,3.7949,79.71,-0.2477,0.0219,0.2696,0.146608,34.492,-401.941637,-401.932085,-401.931141,-401.977697,9
54924,NC(=O)C1CC(C1)C#N,6.3356,74.06,-0.261,0.0066,0.2676,0.136583,32.265,-418.050247,-418.041177,-418.040233,-418.085565,9
54925,NC(=O)C1CC(N1)C#N,6.3962,70.05,-0.2562,-0.0015,0.2547,0.12519,31.538,-434.088765,-434.079903,-434.078958,-434.123235,9
54926,NC(=O)C1CC(O1)C#C,2.5263,71.83,-0.2407,0.0077,0.2484,0.122934,32.485,-437.863767,-437.854804,-437.85386,-437.898483,9
54927,NC(=O)C1CC(O1)C#N,3.07,66.4,-0.2567,-0.0138,0.2429,0.11255,30.506,-453.967876,-453.959244,-453.9583,-454.002452,9
54928,C#CC1CN(C1)C(=O)N,3.3016,76.7,-0.2395,0.0335,0.273,0.1357,33.096,-417.995043,-417.985988,-417.985044,-418.029517,9
54929,C1C(CN1C(=O)N)C#N,3.6242,71.27,-0.2551,0.0134,0.2685,0.125494,30.954,-434.101392,-434.092731,-434.091787,-434.135632,9
54930,[O-]C(=O)C1CC([NH2+]1)C#C,4.8489,71.56,-0.2534,0.002,0.2553,0.124231,30.871,-437.863907,-437.855475,-437.854531,-437.897861,9
54931,CC(=O)C1CC(C1)C=O,0.2109,76.96,-0.2472,-0.0253,0.2219,0.156694,33.532,-423.048699,-423.039097,-423.038152,-423.084919,9
54932,CC(=O)C1CC(N1)C=O,2.3118,73.15,-0.236,-0.0262,0.2098,0.145449,32.779,-439.089737,-439.080301,-439.079357,-439.125341,9
54933,CC(=O)C1CC(O1)C=O,2.0414,69.78,-0.2462,-0.0416,0.2046,0.132186,32.321,-458.966829,-458.95731,-458.956366,-459.003336,9
54934,CC(=O)C1CN(C1)C=O,5.7427,75.51,-0.2444,-0.03,0.2144,0.145928,32.442,-439.112341,-439.102784,-439.10184,-439.149142,9
54935,CC(=O)N1CC(C1)C=O,3.4089,74.78,-0.2414,-0.0379,0.2036,0.145615,32.569,-439.110888,-439.101283,-439.100339,-439.147162,9
54936,NC(=O)C1CC(C1)C=O,1.577,73.41,-0.2491,-0.0234,0.2257,0.146612,33.136,-439.120627,-439.111195,-439.110251,-439.156703,9
54937,NC(=O)C1CC(N1)C=O,3.5259,69.32,-0.2342,-0.0213,0.2129,0.135212,32.477,-455.161359,-455.152037,-455.151093,-455.19681,9
54938,NC(=O)C1CC(O1)C=O,1.8876,66.04,-0.2464,-0.0449,0.2015,0.122671,31.525,-475.042163,-475.033133,-475.032189,-475.07746,9
54939,C1C(CN1C=O)C(=O)N,5.9225,71.76,-0.241,0.0105,0.2515,0.135896,32.039,-455.18506,-455.175732,-455.174788,-455.221295,9
54940,C1C(CN1C(=O)N)C=O,2.2131,70.7,-0.2428,-0.0349,0.2078,0.13578,31.746,-455.173499,-455.164547,-455.163602,-455.2082,9
54941,[O-]C(=O)C1CC([NH2+]1)C=O,4.3449,65.75,-0.2556,-0.0512,0.2044,0.124299,29.489,-475.045252,-475.036958,-475.036014,-475.079353,9
54942,[O-]C(=O)C1CN(C1)C=[NH2+],2.5968,67.77,-0.2441,0.0154,0.2595,0.138653,29.052,-455.146891,-455.13953,-455.138586,-455.178575,9
54943,CC(=O)C1CC1(C)C#C,2.0789,84.85,-0.243,-0.0236,0.2194,0.155607,36.783,-385.874536,-385.864554,-385.86361,-385.909346,9
54944,CC(=O)C1CC1(C)C#N,2.546,78.78,-0.2634,-0.0398,0.2236,0.145444,34.588,-401.98176,-401.972162,-401.971218,-402.016376,9
54945,CC(=O)C1CC1(O)C#C,3.3778,78.37,-0.2379,-0.0346,0.2034,0.132034,34.855,-421.799516,-421.790169,-421.789224,-421.833642,9
54946,CC(=O)C1CC1(O)C#N,4.7687,72.22,-0.2664,-0.0522,0.2142,0.121649,32.768,-437.904482,-437.89548,-437.894536,-437.938489,9
54947,CC(=O)C1NC1(C)C#C,3.5036,81.51,-0.2401,-0.0286,0.2115,0.14393,36.026,-401.911255,-401.90134,-401.900396,-401.946191,9
54948,CC(=O)C1NC1(C)C#N,2.3666,75.64,-0.2608,-0.0453,0.2155,0.13362,33.928,-418.016612,-418.00706,-418.006116,-418.051356,9
54949,CC(=O)C1OC1(C)C#C,3.353,77.36,-0.2523,-0.0387,0.2136,0.130891,35.338,-421.791583,-421.781722,-421.780778,-421.826522,9
54950,CC(=O)C1OC1(C)C#N,3.2456,71.61,-0.2714,-0.0565,0.215,0.120516,33.313,-437.895586,-437.886069,-437.885125,-437.930349,9
54951,CC(=O)N1CC1(C)C#C,3.1953,80.04,-0.2458,0.0074,0.2531,0.143574,35.976,-401.921237,-401.911247,-401.910303,-401.956207,9
54952,CC(=O)N1CC1(C)C#N,5.1235,75.18,-0.2657,-0.0105,0.2551,0.133278,33.891,-418.0262,-418.016533,-418.015588,-418.061215,9
54953,CC1(CC1C(N)=O)C#C,2.9504,80.69,-0.2443,0.0102,0.2545,0.145402,36.429,-401.945645,-401.935855,-401.934911,-401.980068,9
54954,CC1(CC1C(N)=O)C#N,3.2938,74.9,-0.2664,-0.0058,0.2606,0.135204,34.255,-418.053568,-418.044118,-418.043174,-418.087886,9
54955,CC1(CN1C(N)=O)C#C,3.4132,76.04,-0.2469,0.0304,0.2773,0.133545,35.3,-417.986562,-417.977042,-417.976098,-418.020741,9
54956,CC1(CN1C(N)=O)C#N,5.4235,71.06,-0.2683,0.0129,0.2812,0.123432,33.121,-434.092314,-434.083213,-434.082269,-434.126261,9
54957,CC1(NC1C(N)=O)C#C,4.3755,77.45,-0.2411,0.0035,0.2446,0.133664,35.735,-417.982175,-417.972377,-417.971433,-418.01688,9
54958,CC1(NC1C(N)=O)C#N,3.5698,71.84,-0.2626,-0.0136,0.249,0.123273,33.667,-434.088192,-434.078686,-434.077742,-434.12291,9
54959,CC1(OC1C(N)=O)C#C,2.3775,72.78,-0.2515,-0.0043,0.2472,0.121205,34.643,-437.866937,-437.85753,-437.856586,-437.901011,9
54960,CC1(OC1C(N)=O)C#N,4.608,67.26,-0.2695,-0.0244,0.2451,0.110822,32.613,-453.970339,-453.961278,-453.960333,-454.00426,9
54961,NC(=O)C1CC1(N)C#N,4.04,71.45,-0.2466,-0.0089,0.2376,0.124352,33.607,-434.095298,-434.086173,-434.085229,-434.129165,9
54962,NC(=O)C1CC1(O)C#C,4.6027,73.92,-0.2331,0.0015,0.2346,0.121925,34.396,-437.871231,-437.862093,-437.861149,-437.904966,9
54963,NC(=O)C1CC1(O)C#N,6.0051,68.17,-0.2617,-0.0157,0.2459,0.111642,32.21,-453.977069,-453.968361,-453.967417,-454.01054,9
54964,[NH3+]C1(CC1C([O-])=O)C#C,5.9561,73.18,-0.2495,0.007,0.2565,0.123493,32.696,-437.872245,-437.863611,-437.862667,-437.905522,9
54965,CC(=O)C1CC1(C)C=O,0.9,78.48,-0.2526,-0.0461,0.2066,0.155681,35.5,-423.057037,-423.047049,-423.046105,-423.092302,9
54966,CC(=O)C1CC1(O)C=O,2.2526,72.1,-0.2552,-0.0531,0.2021,0.132247,33.594,-458.98575,-458.976485,-458.97554,-459.020051,9
54967,CC(=O)C1NC1(C)C=O,2.5803,75.48,-0.2506,-0.0576,0.193,0.144368,34.566,-439.094319,-439.084541,-439.083597,-439.129352,9
54968,CC(=O)C1OC1(C)C=O,2.9333,71.87,-0.2639,-0.0591,0.2048,0.13099,34.162,-458.973355,-458.963537,-458.962593,-459.008661,9
54969,CC(=O)N1CC1(C)C=O,4.33,75.02,-0.2532,-0.035,0.2182,0.143717,34.785,-439.103661,-439.093692,-439.092748,-439.13907,9
54970,CC1(CC1C(N)=O)C=O,3.46,75.16,-0.2537,-0.0285,0.2252,0.145602,35.054,-439.128268,-439.118592,-439.117648,-439.162958,9
54971,CC1(CN1C(N)=O)C=O,4.9325,70.86,-0.253,-0.0318,0.2212,0.13377,34.058,-455.169542,-455.160082,-455.159138,-455.204087,9
54972,CC1(NC1C(N)=O)C=O,3.3125,71.64,-0.2522,-0.0478,0.2043,0.134197,34.185,-455.165588,-455.156023,-455.155079,-455.200234,9
54973,CC1(OC1C(N)=O)C=O,4.2485,68.1,-0.2621,-0.047,0.2151,0.120715,33.871,-475.044607,-475.034887,-475.033943,-475.079765,9
54974,NC(=O)C1CC1(O)C=O,3.7023,67.94,-0.2493,-0.037,0.2123,0.122159,33.09,-475.058075,-475.049048,-475.048104,-475.091957,9
54975,CC(=O)C1CC11CCC1,2.5512,84.79,-0.238,-0.0072,0.2309,0.181279,34.654,-387.094686,-387.085365,-387.084421,-387.129332,9
54976,CC(=O)C1CC11CCO1,1.2866,77.86,-0.2313,-0.0104,0.2209,0.157253,33.121,-423.017357,-423.008265,-423.00732,-423.051894,9
54977,CC(=O)C1CC11COC1,3.2297,77.12,-0.2432,-0.0181,0.2252,0.157536,32.806,-423.011538,-423.00248,-423.001536,-423.046053,9
54978,CC(=O)C1NC11CCC1,3.8195,81.13,-0.2358,-0.0151,0.2207,0.1698,33.875,-403.13242,-403.123271,-403.122327,-403.166929,9
54979,CC(=O)C1NC11COC1,2.2804,73.21,-0.244,-0.0227,0.2214,0.145882,32.155,-439.049132,-439.04012,-439.039176,-439.083954,9
54980,CC(=O)C1OC11CCC1,2.4271,76.64,-0.2458,-0.0249,0.2209,0.156898,33.284,-423.018441,-423.009313,-423.008369,-423.053035,9
54981,CC(=O)C1OC11COC1,1.2378,69.37,-0.2563,-0.0351,0.2212,0.132876,31.543,-458.931921,-458.922939,-458.921995,-458.966904,9
54982,CC(=O)N1CC12CCC2,3.063,81.23,-0.2404,0.0127,0.2532,0.169724,33.76,-403.145702,-403.136484,-403.13554,-403.180267,9
54983,CC(=O)N1CC12COC2,3.8856,73.74,-0.2474,0.001,0.2485,0.145892,31.966,-439.059892,-439.050905,-439.049961,-439.094375,9
54984,NC(=O)C1CC11CCC1,3.2883,80.75,-0.2423,0.0306,0.2729,0.17067,34.469,-403.165314,-403.155887,-403.154943,-403.20072,9
54985,NC(=O)C1CC11CCO1,2.1152,73.81,-0.2293,0.0282,0.2575,0.146996,32.807,-439.087891,-439.078946,-439.078002,-439.1221,9
54986,NC(=O)C1CC11COC1,4.2259,73.33,-0.24,0.0226,0.2627,0.147016,32.611,-439.082758,-439.073614,-439.07267,-439.117771,9
54987,NC(=O)C1NC11CCC1,4.3204,77.44,-0.2375,0.0199,0.2574,0.159666,33.464,-419.203004,-419.194103,-419.193159,-419.23709,9
54988,NC(=O)C1NC11COC1,5.1342,70.02,-0.2421,0.0111,0.2533,0.135769,31.706,-455.119101,-455.110411,-455.109467,-455.153074,9
54989,NC(=O)C1OC11CCC1,3.8557,73.6,-0.2491,0.0071,0.2562,0.146775,32.806,-439.087875,-439.07904,-439.078096,-439.121927,9
54990,NC(=O)C1OC11COC1,4.651,66.3,-0.2513,-0.0029,0.2484,0.122959,31.008,-475.002769,-474.994168,-474.993224,-475.036662,9
54991,C1CC2(C1)CN2C(=O)N,3.0799,77.16,-0.2429,0.0433,0.2862,0.159788,33.034,-419.211684,-419.202989,-419.202045,-419.245318,9
54992,C1C2(N1C(=O)N)COC2,1.8332,69.11,-0.2505,0.0253,0.2758,0.135887,31.251,-455.127093,-455.11858,-455.117636,-455.161063,9
54993,[O-]C(=O)C1CC11CC[NH2+]1,13.5429,74.87,-0.1718,-0.0104,0.1614,0.147979,31.338,-439.017339,-439.008857,-439.007913,-439.051616,9
54994,[O-]C(=O)C1CC11C[NH2+]C1,5.4898,71.92,-0.2546,0.0133,0.2679,0.149432,30.985,-439.110476,-439.102288,-439.101344,-439.143391,9
54995,[O-]C(=O)C1NC11C[NH2+]C1,6.2304,68.54,-0.2482,0.0037,0.2519,0.137767,30.31,-455.147032,-455.138948,-455.138004,-455.179886,9
54996,[O-]C(=O)C1OC11C[NH2+]C1,5.3381,64.77,-0.2594,-0.0105,0.2489,0.125004,29.607,-475.030092,-475.022081,-475.021136,-475.062995,9
54997,CC(=[NH2+])N1CC1C([O-])=O,2.4269,67.88,-0.2632,0.0004,0.2636,0.136249,31.355,-455.165932,-455.157932,-455.156988,-455.198042,9
54998,CC(=O)C1CC1C(C)=O,3.1621,77.4,-0.2415,-0.0336,0.2079,0.156126,35.225,-423.058642,-423.048771,-423.047827,-423.094377,9
54999,CC(=O)C1CC1C(N)=O,3.8318,74.59,-0.2398,-0.0373,0.2025,0.146655,33.979,-439.134439,-439.12517,-439.124225,-439.169124,9
55000,CC(=O)C1CN1C(C)=O,3.2677,74.21,-0.2434,-0.0312,0.2122,0.144193,34.287,-439.110218,-439.100323,-439.099379,-439.14626,9
55001,CC(=O)C1CN1C(N)=O,3.1952,70.15,-0.2401,-0.0228,0.2173,0.134207,33.731,-455.175192,-455.165788,-455.164844,-455.209917,9
55002,CC(=O)C1NC1C(C)=O,3.9096,73.85,-0.2427,-0.0377,0.205,0.144401,34.477,-439.09535,-439.08555,-439.084606,-439.131079,9
55003,CC(=O)C1NC1C(N)=O,4.4693,70.35,-0.2387,-0.0194,0.2192,0.134302,34.014,-455.166588,-455.157057,-455.156113,-455.202092,9
55004,CC(=O)C1OC1C(C)=O,2.6932,69.81,-0.2524,-0.0474,0.205,0.131331,33.821,-458.975865,-458.966084,-458.96514,-459.011626,9
55005,CC(=O)C1OC1C(N)=O,3.8444,66.48,-0.2467,-0.0289,0.2178,0.121203,33.433,-475.047447,-475.037877,-475.036932,-475.083068,9
55006,CC(=O)N1CC1C(N)=O,3.0781,71.08,-0.2469,-0.0066,0.2403,0.134741,33.077,-455.182078,-455.172751,-455.171807,-455.217296,9
55007,NC(=[NH2+])C1CC1C([O-])=O,8.3687,71.7,-0.2382,-0.0023,0.2359,0.136172,32.497,-455.184666,-455.175971,-455.175027,-455.218487,9
55008,NC(=[NH2+])C1NC1C([O-])=O,3.1944,64.45,-0.2522,0.0039,0.2561,0.125768,31.085,-471.213793,-471.205807,-471.204863,-471.246032,9
55009,NC(=[NH2+])C1OC1C([O-])=O,2.8319,60.64,-0.2636,-0.0118,0.2518,0.11277,30.486,-491.093009,-491.08503,-491.084086,-491.125344,9
55010,NC(=[NH2+])N1CC1C([O-])=O,2.3494,64.51,-0.2584,-0.0009,0.2575,0.12539,30.858,-471.216675,-471.208748,-471.207804,-471.248863,9
55011,NC(=O)C1CC1C(N)=O,3.7272,68.77,-0.2391,0.0046,0.2438,0.13622,33.551,-455.199263,-455.190136,-455.189192,-455.234305,9
55012,NC(=O)C1CN1C(N)=O,4.3679,67.16,-0.2424,0.0198,0.2621,0.124797,32.349,-471.247983,-471.2392,-471.238255,-471.282179,9
55013,NC(=O)C1NC1C(N)=O,4.5646,66.7,-0.2371,-0.0027,0.2344,0.124833,32.912,-471.243313,-471.234375,-471.233431,-471.277536,9
55014,NC(=O)C1OC1C(N)=O,1.3049,61.19,-0.2578,0.0,0.2578,0.11192,32.095,-491.120202,-491.111311,-491.110367,-491.154856,9
55015,CC(=O)C1CC1C1CC1,2.5,84.96,-0.2389,-0.0095,0.2294,0.181229,35.18,-387.090309,-387.080817,-387.079873,-387.125335,9
55016,CC(=O)C1CC1C1CO1,3.4967,77.39,-0.248,-0.0192,0.2288,0.157265,33.44,-423.012097,-423.002835,-423.00189,-423.047131,9
55017,CC(=O)C1CC1N1CC1,2.2649,80.79,-0.2217,-0.0086,0.2132,0.169259,34.231,-403.119162,-403.109811,-403.108867,-403.154251,9
55018,CC(=O)C1CN1C1CC1,1.7449,82.41,-0.2295,-0.0238,0.2057,0.169167,34.331,-403.121799,-403.112506,-403.111561,-403.156533,9
55019,CC(=O)C1NC1C1CC1,3.7016,81.6,-0.237,-0.0153,0.2217,0.169588,34.416,-403.126248,-403.116852,-403.115908,-403.161328,9
55020,CC(=O)C1NC1C1CN1,4.8834,76.98,-0.2286,-0.0219,0.2067,0.158829,33.084,-419.167281,-419.158199,-419.157255,-419.201791,9
55021,CC(=O)C1NC1C1CO1,0.9711,73.54,-0.2446,-0.0237,0.2209,0.145795,32.667,-439.047331,-439.038202,-439.037258,-439.082458,9
55022,CC(=O)C1OC1C1CC1,3.3132,77.83,-0.2484,-0.0271,0.2213,0.156775,33.655,-423.009204,-422.999891,-422.998947,-423.04425,9
55023,CC(=O)C1OC1C1CN1,3.9336,73.33,-0.238,-0.0349,0.2031,0.145797,32.412,-439.048836,-439.039766,-439.038822,-439.083472,9
55024,CC(=O)C1OC1C1CO1,1.1731,69.79,-0.2559,-0.0366,0.2193,0.132708,32.01,-458.927864,-458.918696,-458.917752,-458.963389,9
55025,CC(=O)N1CC1C1CC1,3.0879,81.43,-0.239,0.0155,0.2545,0.169382,34.303,-403.13835,-403.128813,-403.127869,-403.173841,9
55026,CC(=O)N1CC1C1CN1,2.9779,78.07,-0.2428,0.0085,0.2513,0.158178,33.308,-419.177777,-419.168387,-419.167443,-419.213225,9
55027,CC(=O)N1CC1C1CO1,2.3389,74.05,-0.2487,0.0046,0.2533,0.145399,32.563,-439.059892,-439.050608,-439.049663,-439.095215,9
55028,NC(=O)C1CC1C1CC1,3.2638,81.16,-0.2432,0.0291,0.2723,0.171041,34.793,-403.160942,-403.151679,-403.150735,-403.195527,9
55029,NC(=O)C1CC1C1CO1,4.5717,72.79,-0.2337,0.0308,0.2645,0.147875,32.372,-439.081446,-439.072822,-439.071878,-439.115201,9
55030,NC(=O)C1CC1N1CC1,4.7951,78.09,-0.2298,0.0355,0.2654,0.159973,32.929,-419.195286,-419.18665,-419.185706,-419.228995,9
55031,NC(=O)C1CN1C1CC1,2.7895,78.42,-0.2273,0.0147,0.2419,0.159005,33.955,-419.193316,-419.184213,-419.183269,-419.227655,9
55032,NC(=O)C1NC1C1CC1,4.3329,76.73,-0.2314,0.0249,0.2563,0.159494,33.932,-419.192896,-419.183692,-419.182748,-419.229111,9
55033,NC(=O)C1NC1C1CN1,3.9379,71.98,-0.2411,0.023,0.2641,0.148889,32.57,-435.24151,-435.232651,-435.231706,-435.276068,9
55034,NC(=O)C1NC1C1CO1,3.6849,69.52,-0.2416,0.0154,0.257,0.135443,32.295,-455.113292,-455.1043,-455.103356,-455.148696,9
55035,NC(=O)C1OC1C1CC1,4.0097,74.3,-0.2507,0.0085,0.2592,0.146621,33.316,-439.080265,-439.071117,-439.070172,-439.114988,9
55036,NC(=O)C1OC1C1CN1,4.8747,69.81,-0.2324,0.0008,0.2332,0.135796,31.971,-455.119854,-455.111066,-455.110122,-455.153877,9
55037,NC(=O)C1OC1C1CO1,0.9306,65.79,-0.2559,0.0064,0.2623,0.123106,31.196,-475.004316,-474.995721,-474.994777,-475.038385,9
55038,NC(=O)N1CC1C1CC1,3.0467,77.43,-0.2415,0.0446,0.2861,0.159519,33.527,-419.203871,-419.194892,-419.193948,-419.238328,9
55039,NC(=O)N1CC1C1CN1,3.5057,74.02,-0.2387,0.0386,0.2772,0.14834,32.548,-435.243393,-435.234575,-435.23363,-435.277692,9
55040,NC(=O)N1CC1C1CO1,3.2149,69.47,-0.249,0.0304,0.2793,0.135554,31.789,-455.12628,-455.117548,-455.116604,-455.1607,9
55041,[O-]C(=O)C1CC1C1C[NH2+]1,4.4535,71.87,-0.2514,0.0143,0.2657,0.149463,30.8,-439.112028,-439.103909,-439.102965,-439.144971,9
55042,CC(=O)C1CC1CC#C,2.8844,83.44,-0.2457,-0.0175,0.2282,0.156317,35.709,-385.86966,-385.859816,-385.858872,-385.905062,9
55043,CC(=O)C1CC1CC#N,5.513,78.17,-0.2604,-0.0306,0.2298,0.146135,33.537,-401.978646,-401.969206,-401.968262,-402.013833,9
55044,CC(=O)C1CN1CC#C,2.1597,80.99,-0.2343,-0.0311,0.2032,0.144226,34.85,-401.896611,-401.886902,-401.885958,-401.931931,9
55045,CC(=O)C1CN1CC#N,5.4431,75.62,-0.2528,-0.0447,0.2082,0.133984,32.721,-418.004097,-417.994781,-417.993837,-418.039203,9
55046,CC(=O)C1NC1CC#C,4.0335,80.18,-0.2459,-0.0242,0.2217,0.144718,34.928,-401.905398,-401.895658,-401.894714,-401.940857,9
55047,CC(=O)C1NC1CC#N,6.3123,74.91,-0.2598,-0.0376,0.2222,0.134521,32.771,-418.014139,-418.004805,-418.003861,-418.049351,9
55048,CC(=O)C1OC1CC#C,1.1686,75.29,-0.253,-0.0318,0.2212,0.131611,34.326,-421.785766,-421.775999,-421.775055,-421.821655,9
55049,CC(=O)C1OC1CC#N,2.4375,70.03,-0.2657,-0.0451,0.2206,0.121316,32.256,-437.891978,-437.882593,-437.881649,-437.927668,9
55050,CC(=O)N1CC1CC#C,2.9937,79.73,-0.2467,0.0055,0.2522,0.144514,34.804,-401.918299,-401.908459,-401.907515,-401.953996,9
55051,CC(=O)N1CC1CC#N,6.6323,74.17,-0.2583,-0.006,0.2523,0.134236,32.709,-418.022787,-418.013344,-418.0124,-418.058281,9
55052,NC(=O)C1CC1CC#C,3.9214,79.66,-0.2465,0.0225,0.269,0.145724,35.51,-401.941144,-401.931171,-401.930227,-401.977501,9
55053,NC(=O)C1CC1CC#N,6.863,74.48,-0.2633,0.0091,0.2724,0.135843,33.227,-418.050402,-418.041079,-418.040134,-418.085354,9
55054,NC(=O)C1CN1CC#C,3.3619,77.01,-0.2314,0.0071,0.2385,0.133935,34.556,-417.968608,-417.95899,-417.958046,-418.003748,9
55055,NC(=O)C1CN1CC#N,6.7623,71.77,-0.2504,-0.0068,0.2436,0.123806,32.358,-434.076493,-434.067345,-434.066401,-434.111242,9
55056,NC(=O)C1NC1CC#C,4.9725,76.51,-0.2466,0.0132,0.2598,0.134485,34.599,-417.976548,-417.96697,-417.966026,-418.01173,9
55057,NC(=O)C1NC1CC#N,7.5833,71.3,-0.2616,0.0,0.2616,0.124356,32.383,-434.085816,-434.076679,-434.075735,-434.120728,9
55058,NC(=O)C1OC1CC#C,1.9246,71.33,-0.2543,0.0061,0.2604,0.122123,33.44,-437.862258,-437.853061,-437.852117,-437.896958,9
55059,NC(=O)C1OC1CC#N,2.0824,66.31,-0.2673,-0.0091,0.2582,0.11192,31.258,-453.968888,-453.960114,-453.95917,-454.00335,9
55060,NC(=O)N1CC1CC#C,3.631,75.24,-0.2436,0.0367,0.2803,0.134606,34.062,-417.980951,-417.971679,-417.970735,-418.015576,9
55061,NC(=O)N1CC1CC#N,1.9812,69.13,-0.2566,0.0223,0.2789,0.123959,32.312,-434.09296,-434.083795,-434.082851,-434.128074,9
55062,CC(=O)C1CC1CC=O,4.1923,78.63,-0.2454,-0.0268,0.2186,0.156272,34.464,-423.048233,-423.038417,-423.037473,-423.084216,9
55063,CC(=O)C1CC1NC=O,3.53,76.75,-0.2408,-0.0296,0.2112,0.146174,33.389,-439.12361,-439.114281,-439.113337,-439.158773,9
55064,CC(=O)C1CC1OC=N,4.3849,75.66,-0.25,-0.0182,0.2317,0.14505,33.618,-439.083676,-439.074076,-439.073131,-439.119502,9
55065,CC(=O)C1CC1OC=O,5.4977,70.78,-0.2564,-0.0243,0.232,0.132909,32.6,-458.986531,-458.977162,-458.976218,-459.021968,9
55066,CC(=O)C1CN1CC=O,4.4519,75.33,-0.2426,-0.036,0.2066,0.143866,33.802,-439.076527,-439.066716,-439.065772,-439.112823,9
55067,CC(=O)C1NC1CC=O,5.1028,75.37,-0.2416,-0.032,0.2096,0.144706,33.692,-439.084222,-439.074504,-439.07356,-439.120243,9
55068,CC(=O)C1OC1CC=O,4.5295,71.46,-0.2518,-0.0436,0.2082,0.131757,32.991,-458.965159,-458.955494,-458.954549,-459.001261,9
55069,CC(=O)N1CC1CC=O,4.9218,74.57,-0.2437,-0.022,0.2217,0.144667,33.601,-439.096533,-439.086775,-439.085831,-439.132416,9
55070,NC(=O)C1CC1CC=O,6.0055,74.3,-0.2426,-0.0164,0.2262,0.145473,34.359,-439.118119,-439.108125,-439.107181,-439.155067,9
55071,NC(=O)C1CC1NC=O,4.9512,72.91,-0.2356,0.0092,0.2448,0.13589,33.025,-455.195515,-455.186298,-455.185354,-455.230497,9
55072,NC(=O)C1CC1OC=N,4.1232,70.93,-0.2524,0.0156,0.268,0.134869,33.337,-455.152524,-455.143123,-455.142179,-455.18784,9
55073,NC(=O)C1CC1OC=O,5.9481,66.24,-0.2592,0.0063,0.2655,0.122572,32.368,-475.054975,-475.045775,-475.044831,-475.089978,9
55074,NC(=O)C1CN1CC=O,5.5311,71.36,-0.2402,-0.0202,0.22,0.133567,33.5,-455.148597,-455.138884,-455.13794,-455.184738,9
55075,NC(=O)C1NC1CC=O,6.3571,71.65,-0.2372,-0.0155,0.2218,0.134394,33.409,-455.155492,-455.145872,-455.144927,-455.191337,9
55076,NC(=O)C1OC1CC=O,2.2256,66.55,-0.2602,-0.0367,0.2235,0.122042,32.263,-475.039736,-475.030535,-475.029591,-475.075114,9
55077,NC(=O)N1CC1CC=O,5.5369,70.58,-0.2401,-0.0174,0.2227,0.134757,32.868,-455.162649,-455.153418,-455.152474,-455.197656,9
55078,[O-]C(=O)C1CC1NC=[NH2+],7.5296,76.16,-0.2331,0.0004,0.2336,0.136013,32.545,-455.177325,-455.168535,-455.167591,-455.211248,9
55079,CC(=O)C1CC2(C)CC12,2.724,83.33,-0.2277,-0.0072,0.2206,0.180728,35.296,-387.091387,-387.081905,-387.080961,-387.126037,9
55080,CC(=O)C1CC2(C)CN12,1.5078,79.62,-0.2371,-0.0191,0.218,0.169087,34.484,-403.130347,-403.121017,-403.120072,-403.164793,9
55081,CC(=O)C1CC2(C)NC12,3.837,80.36,-0.2229,-0.0035,0.2194,0.169654,34.423,-403.129006,-403.119852,-403.118908,-403.163102,9
55082,CC(=O)C1CC2(C)OC12,3.3392,76.5,-0.2343,-0.0108,0.2234,0.156563,33.89,-423.015422,-423.00625,-423.005306,-423.049644,9
55083,CC(=O)C1CC2(O)CC12,1.4089,75.67,-0.2318,-0.0102,0.2216,0.157111,34.152,-423.013651,-423.004473,-423.003529,-423.047936,9
55084,CC(=O)C1OC2(C)CC12,3.6454,76.49,-0.2357,-0.0155,0.2202,0.156293,33.928,-423.007194,-422.997948,-422.997004,-423.04154,9
55085,CC(=O)N1CC2(C)CC12,3.9532,81.74,-0.225,0.0327,0.2577,0.169445,34.404,-403.150378,-403.140974,-403.14003,-403.185033,9
55086,CC(=O)N1CC2(O)CC12,4.2105,74.21,-0.2279,0.029,0.2569,0.145759,33.263,-439.070952,-439.061862,-439.060918,-439.105251,9
55087,CC12CC(C1N2)C(N)=O,3.0936,76.41,-0.2424,0.0247,0.2672,0.15924,33.985,-419.206929,-419.197747,-419.196803,-419.241629,9
55088,CC12CC(C1O2)C(N)=O,2.2652,72.69,-0.2448,0.0229,0.2676,0.146176,33.548,-439.089039,-439.07987,-439.078926,-439.123715,9
55089,CC12CC1C(C2)C(N)=O,3.0929,80.03,-0.242,0.0314,0.2734,0.170524,34.859,-403.162975,-403.153644,-403.1527,-403.197829,9
55090,CC12CC1C([NH2+]2)C([O-])=O,5.3123,72.22,-0.2451,0.0188,0.264,0.147954,31.332,-439.08804,-439.079818,-439.078874,-439.121111,9
55091,CC12CC1C(O2)C(N)=O,3.113,72.28,-0.2337,0.03,0.2637,0.146615,33.207,-439.08594,-439.077137,-439.076193,-439.119581,9
55092,CC12CC1N(C2)C(N)=O,3.6752,77.17,-0.2273,0.0537,0.2809,0.159561,33.586,-419.213526,-419.204704,-419.20376,-419.246952,9
55093,CC12CN1C(C2)C(N)=O,3.3001,75.99,-0.2347,0.0342,0.2688,0.15924,33.669,-419.207026,-419.198135,-419.19719,-419.241054,9
55094,NC(=O)C1CC2(O)CC12,2.2703,72.14,-0.2329,0.0295,0.2624,0.147097,33.701,-439.085061,-439.076122,-439.075177,-439.118962,9
55095,NC(=O)N1CC2(O)CC12,3.6713,69.63,-0.2289,0.0496,0.2785,0.13588,32.436,-455.134296,-455.125784,-455.12484,-455.167434,9
55096,[NH3+]C12CC1C(C2)C([O-])=O,5.8265,72.25,-0.2382,0.0162,0.2544,0.148066,32.316,-439.080329,-439.07185,-439.070906,-439.113814,9
55097,CC(=O)C1CC2(C1)CC2,2.6139,84.34,-0.2387,-0.009,0.2297,0.180969,34.83,-387.089497,-387.080107,-387.079163,-387.124748,9
55098,CC(=O)C1CC2(CC2)O1,3.5315,76.74,-0.2281,-0.0155,0.2127,0.156568,33.456,-423.008736,-422.999549,-422.998605,-423.043918,9
55099,CC(=O)C1CC2(CN2)C1,3.7767,80.88,-0.2415,-0.0138,0.2277,0.169855,33.853,-403.131618,-403.122427,-403.121483,-403.166999,9
55100,CC(=O)C1CC2(CO2)C1,3.9365,77.04,-0.2474,-0.0158,0.2316,0.157065,33.125,-423.015711,-423.006641,-423.005697,-423.050729,9
55101,CC(=O)N1CC2(C1)CC2,3.9556,82.29,-0.2323,0.0344,0.2667,0.169844,33.845,-403.152974,-403.143557,-403.142612,-403.188409,9
55102,CC(=O)N1CC2(C1)CN2,4.5671,78.67,-0.2368,0.0296,0.2664,0.158562,32.953,-419.193584,-419.18434,-419.183395,-419.228862,9
55103,CC(=O)N1CC2(C1)CO2,3.6337,74.8,-0.2404,0.025,0.2655,0.145799,32.223,-439.076452,-439.067349,-439.066404,-439.111416,9
55104,C1CC12CC(C2)C(=O)N,3.4011,80.86,-0.2415,0.0297,0.2712,0.170804,34.468,-403.161267,-403.151941,-403.150997,-403.196712,9
55105,NC(=O)C1CC2(CC2)O1,2.8922,72.47,-0.2303,0.0301,0.2603,0.146965,32.751,-439.087787,-439.079058,-439.078114,-439.122056,9
55106,NC(=O)C1CC2(CO2)C1,5.0904,73.52,-0.2499,0.0246,0.2745,0.146861,32.778,-439.087746,-439.078749,-439.077805,-439.122827,9
55107,C1CC12CN(C2)C(=O)N,3.6661,77.91,-0.2331,0.0555,0.2887,0.160067,33.01,-419.215326,-419.206588,-419.205644,-419.249076,9
55108,C1C2(N1)CN(C2)C(=O)N,4.69,74.3,-0.2388,0.0497,0.2886,0.148786,32.112,-435.256047,-435.247484,-435.246539,-435.289647,9
55109,C1C2(CN1C(=O)N)CO2,3.9994,70.46,-0.243,0.0469,0.29,0.135964,31.419,-455.139031,-455.13057,-455.129626,-455.17256,9
55110,[O-]C(=O)C1CC2(CC2)[NH2+]1,5.27,72.62,-0.2419,0.0176,0.2596,0.148189,31.057,-439.085924,-439.077733,-439.076789,-439.11955,9
55111,[O-]C(=O)C1CC2(C[NH2+]2)C1,5.4288,72.39,-0.2524,0.017,0.2693,0.148612,30.869,-439.079233,-439.071234,-439.07029,-439.111947,9
55112,CC(=O)C1CC2CC12C,2.841,82.77,-0.2283,-0.0088,0.2196,0.180855,35.244,-387.091024,-387.081572,-387.080627,-387.125601,9
55113,CC(=O)C1CC2CC12O,1.9644,75.73,-0.2282,-0.0103,0.218,0.15721,34.125,-423.014374,-423.005206,-423.004262,-423.04857,9
55114,CC(=O)C1CC2NC12C,3.3031,79.51,-0.2235,-0.0041,0.2195,0.169535,34.474,-403.12961,-403.120392,-403.119448,-403.16401,9
55115,CC(=O)C1CC2OC12C,2.8612,75.73,-0.2348,-0.0112,0.2237,0.156682,33.833,-423.015622,-423.00649,-423.005546,-423.049832,9
55116,CC(=O)C1CN2CC12C,2.8338,78.9,-0.2291,-0.0176,0.2114,0.169171,34.388,-403.129868,-403.120512,-403.119568,-403.16451,9
55117,CC(=O)C1NC2CC12O,3.0509,72.56,-0.2174,-0.0098,0.2076,0.145477,33.604,-439.04308,-439.03402,-439.033076,-439.077215,9
55118,CC(=O)C1OC2CC12C,3.8911,75.73,-0.2369,-0.0178,0.2191,0.15635,33.869,-423.002838,-422.993586,-422.992642,-423.037186,9
55119,CC(=O)C1OC2CC12O,3.4001,68.88,-0.236,-0.02,0.216,0.132743,32.694,-458.924373,-458.915475,-458.91453,-458.958286,9
55120,CC(=O)N1CC2CC12C,3.4747,80.87,-0.2252,0.031,0.2562,0.169543,34.393,-403.152956,-403.143588,-403.142644,-403.187455,9
55121,CC12CC1CC2C(N)=O,3.2729,78.9,-0.2324,0.0336,0.266,0.170133,35.111,-403.16135,-403.151793,-403.150849,-403.196963,9
55122,CC12CC1CN2C(N)=O,3.3091,76.55,-0.2274,0.0531,0.2805,0.159567,33.631,-419.216339,-419.207543,-419.206598,-419.249641,9
55123,CC12CC1[NH2+]C2C([O-])=O,5.1096,71.4,-0.2437,0.0164,0.26,0.147975,31.498,-439.080386,-439.072089,-439.071144,-439.113425,9
55124,CC12CC1OC2C(N)=O,5.0689,71.76,-0.2393,0.0147,0.254,0.146421,33.382,-439.071171,-439.062244,-439.0613,-439.105185,9
55125,CC12NC1CC2C(N)=O,4.5161,75.92,-0.225,0.036,0.2611,0.159896,33.473,-419.206563,-419.197805,-419.19686,-419.240333,9
55126,CC12OC1CC2C(N)=O,3.2531,71.96,-0.2347,0.0277,0.2624,0.146978,32.937,-439.091665,-439.082966,-439.082022,-439.12523,9
55127,NC(=O)C1CC2CC12O,3.4454,71.58,-0.2382,0.0284,0.2665,0.146874,33.694,-439.085856,-439.076864,-439.07592,-439.120029,9
55128,NC(=O)C1NC2CC12O,4.1555,68.56,-0.2154,0.0312,0.2466,0.135323,33.116,-455.113987,-455.105114,-455.10417,-455.148378,9
55129,NC(=O)C1OC2CC12O,3.561,65.31,-0.2341,0.0082,0.2423,0.122783,32.176,-474.995313,-474.986685,-474.985741,-475.029023,9
55130,[NH3+]C12CC1CC2C([O-])=O,5.8232,71.75,-0.2331,0.0235,0.2566,0.148529,31.907,-439.087739,-439.079482,-439.078538,-439.120704,9
55131,[NH3+]C12CC1NC2C([O-])=O,6.7799,68.59,-0.2205,0.0226,0.243,0.136842,31.423,-455.11651,-455.108348,-455.107404,-455.149366,9
55132,[NH3+]C12CC1OC2C([O-])=O,6.5554,64.75,-0.2382,0.0146,0.2527,0.123775,30.804,-474.995655,-474.987497,-474.986553,-475.028637,9
55133,CC(=O)C1CC2CC1C2,2.5261,82.13,-0.2375,-0.0077,0.2298,0.183676,32.142,-387.105298,-387.096992,-387.096048,-387.138734,9
55134,CC(=O)C1CC2CC1O2,3.8906,74.62,-0.2412,-0.0107,0.2306,0.159212,30.896,-423.023777,-423.015547,-423.014602,-423.058024,9
55135,CC(=O)C1CC2CN1C2,2.1199,78.51,-0.2373,-0.0163,0.2209,0.17222,31.193,-403.1339,-403.125805,-403.124861,-403.167281,9
55136,CC(=O)C1OC2CC1C2,3.3445,75.34,-0.235,-0.0165,0.2185,0.159307,30.79,-423.02057,-423.012541,-423.011597,-423.053605,9
55137,CC(=O)N1CC2CC1C2,3.9862,80.61,-0.2248,0.0431,0.2679,0.172489,31.3,-403.167151,-403.158927,-403.157983,-403.200926,9
55138,NC(=O)C1CC2CC1C2,3.3038,78.71,-0.241,0.0316,0.2726,0.173696,31.678,-403.178579,-403.17047,-403.169525,-403.211684,9
55139,NC(=O)C1CC2CC1O2,4.3465,70.87,-0.2434,0.0312,0.2746,0.149009,30.598,-439.095881,-439.087845,-439.086901,-439.129191,9
55140,NC(=O)C1CC2CN1C2,2.965,74.76,-0.2403,0.0297,0.27,0.162511,30.405,-419.209106,-419.201478,-419.200534,-419.24145,9
55141,NC(=O)C1OC2CC1C2,2.9873,71.12,-0.2332,0.0323,0.2656,0.149706,30.041,-439.09953,-439.09195,-439.091006,-439.131747,9
55142,NC(=O)N1CC2CC1C2,3.6294,76.15,-0.2256,0.0603,0.2858,0.162542,30.494,-419.22966,-419.222021,-419.221077,-419.261996,9
55143,[O-]C(=O)C1CC2CC1[NH2+]2,6.3403,71.2,-0.2467,0.0275,0.2742,0.151306,27.946,-439.101638,-439.094673,-439.093729,-439.133167,9
55144,[O-]C(=O)C1CC2C[NH+]1C2,10.1231,71.48,-0.1951,0.0343,0.2294,0.150788,28.192,-439.057642,-439.050451,-439.049507,-439.089798,9
55145,[O-]C(=O)C1C[NH+]2CC1C2,12.4995,72.08,-0.1728,0.0018,0.1746,0.151159,28.056,-439.039805,-439.032721,-439.031777,-439.07177,9
55146,[O-]C(=O)C1[NH2+]C2CC1C2,5.2839,70.73,-0.2455,0.0207,0.2662,0.151074,28.212,-439.101103,-439.094049,-439.093105,-439.132859,9
55147,CC(=O)C1CC2CC2C1,2.6439,81.41,-0.2419,-0.0112,0.2307,0.183273,33.165,-387.115729,-387.107045,-387.106101,-387.14947,9
55148,CC(=O)C1CC2CC2O1,1.8689,73.95,-0.2301,-0.0163,0.2137,0.158686,31.84,-423.034445,-423.025999,-423.025055,-423.068138,9
55149,CC(=O)C1CC2CN2C1,2.3398,78.4,-0.2297,-0.0173,0.2124,0.17161,32.225,-403.152849,-403.144299,-403.143355,-403.186585,9
55150,CC(=O)C1CC2NC2C1,3.614,77.95,-0.2308,0.0046,0.2354,0.171962,32.198,-403.159051,-403.150773,-403.149828,-403.192206,9
55151,CC(=O)C1CC2OC2C1,3.6315,74.13,-0.2389,-0.0036,0.2353,0.159198,31.378,-423.04369,-423.035494,-423.03455,-423.077008,9
55152,CC(=O)C1OC2CC2O1,2.1118,67.56,-0.2293,-0.0248,0.2045,0.134034,30.595,-458.948753,-458.940399,-458.939455,-458.982551,9
55153,CC(=O)N1CC2CC2C1,3.8274,79.72,-0.2305,0.0352,0.2657,0.172173,32.205,-403.183678,-403.175135,-403.174191,-403.21725,9
55154,CC(=O)N1CC2NC2C1,4.7735,76.48,-0.2295,0.038,0.2675,0.160756,31.373,-419.223832,-419.21543,-419.214486,-419.25737,9
55155,CC(=O)N1CC2OC2C1,3.8754,72.49,-0.2385,0.0322,0.2707,0.147885,30.618,-439.107243,-439.098931,-439.097987,-439.140731,9
55156,NC(=N)C1OC2CC2O1,3.0592,67.52,-0.2371,0.0275,0.2646,0.137209,30.318,-455.122798,-455.115018,-455.114074,-455.155373,9
55157,NC(=O)C1CC2CC2C1,3.4666,77.78,-0.2448,0.0289,0.2737,0.173135,32.75,-403.187888,-403.179426,-403.178482,-403.221317,9
55158,NC(=O)C1CC2CC2O1,2.8025,70.29,-0.2315,0.0307,0.2622,0.149018,31.13,-439.110148,-439.10211,-439.101165,-439.143055,9
55159,NC(=O)C1CC2OC2C1,4.3823,70.6,-0.2427,0.034,0.2767,0.148644,31.265,-439.114463,-439.106188,-439.105244,-439.147838,9
55160,NC(=O)C1OC2CC2O1,4.1819,64.46,-0.2438,0.0163,0.2601,0.124201,29.865,-475.02346,-475.015501,-475.014557,-475.056674,9
55161,NC(=O)N1CC2CC2C1,3.8336,75.99,-0.2298,0.0589,0.2887,0.161912,31.604,-419.245915,-419.237719,-419.236775,-419.278913,9
55162,NC(=O)N1CC2NC2C1,4.793,72.65,-0.2287,0.0609,0.2897,0.150653,30.672,-435.285904,-435.277898,-435.276954,-435.318938,9
55163,NC(=O)N1CC2OC2C1,4.3599,68.69,-0.2378,0.0574,0.2952,0.137839,29.869,-455.169562,-455.161678,-455.160733,-455.202504,9
55164,[O-]C(=O)C1CC2CC2[NH2+]1,5.2186,69.87,-0.2414,0.0177,0.2592,0.150347,29.379,-439.111818,-439.104343,-439.103399,-439.144118,9
55165,[O-]C(=O)C1CC2[NH2+]C2C1,6.9169,70.62,-0.2381,0.0368,0.275,0.150613,28.853,-439.119239,-439.111913,-439.110968,-439.15116,9
55166,CC(=O)C1CC2CCC12,2.6203,82.05,-0.2358,-0.01,0.2258,0.182115,33.309,-387.087533,-387.078588,-387.077644,-387.122335,9
55167,CC(=O)C1CC2CCN12,1.258,78.43,-0.2176,-0.0215,0.1961,0.170569,32.405,-403.120497,-403.111764,-403.11082,-403.154754,9
55168,CC(=O)C1CC2COC12,2.857,74.63,-0.2383,-0.0074,0.231,0.158503,31.459,-423.011402,-423.002888,-423.001944,-423.045358,9
55169,CC(=O)C1CC2OCC12,3.8517,74.83,-0.2421,-0.0169,0.2252,0.158327,31.567,-423.008311,-422.999703,-422.998758,-423.042652,9
55170,CC(=O)C1NC2COC12,3.9274,71.62,-0.2278,-0.0056,0.2222,0.146669,31.129,-439.045766,-439.037314,-439.03637,-439.079628,9
55171,CC(=O)C1OC2CCC12,3.5272,74.83,-0.2371,-0.0184,0.2188,0.158049,31.716,-423.008369,-422.999706,-422.998762,-423.042798,9
55172,CC(=O)C1OC2CNC12,4.6979,71.39,-0.2284,-0.0059,0.2225,0.146693,31.087,-439.046016,-439.037542,-439.036598,-439.079891,9
55173,CC(=O)C1OC2COC12,3.3305,67.68,-0.2423,-0.0158,0.2265,0.134089,30.035,-458.92873,-458.920365,-458.91942,-458.962774,9
55174,CC(=O)N1CC2CCC12,3.7979,80.49,-0.2301,0.034,0.264,0.170962,32.353,-403.155161,-403.146228,-403.145284,-403.190154,9
55175,CC(=O)N1CC2OCC12,2.7708,73.27,-0.2405,0.0242,0.2647,0.147191,30.615,-439.075019,-439.066465,-439.065521,-439.109405,9
55176,NC(=O)C1CC2CCC12,3.3739,78.13,-0.2365,0.0326,0.2691,0.171796,33.043,-403.156948,-403.14816,-403.147216,-403.191287,9
55177,NC(=O)C1CC2CCN12,4.1434,74.93,-0.2088,0.0244,0.2332,0.160203,32.139,-419.189297,-419.180746,-419.179802,-419.223253,9
55178,NC(=O)C1CC2COC12,3.8429,71.45,-0.2321,0.0328,0.2649,0.149058,30.445,-439.083664,-439.075622,-439.074678,-439.117525,9
55179,NC(=O)C1CC2OCC12,4.9348,71.45,-0.2363,0.021,0.2574,0.148171,31.224,-439.079988,-439.071484,-439.07054,-439.114158,9
55180,NC(=O)C1NC2COC12,3.8447,68.1,-0.229,0.0235,0.2525,0.137597,29.905,-455.120833,-455.112989,-455.112045,-455.153812,9
55181,NC(=O)C1OC2CCC12,3.8603,71.64,-0.2389,0.012,0.2509,0.148163,31.207,-439.079322,-439.071024,-439.07008,-439.112853,9
55182,NC(=O)C1OC2CNC12,5.5402,68.58,-0.2319,0.0124,0.2444,0.137584,29.729,-455.120055,-455.112285,-455.11134,-455.153067,9
55183,NC(=O)C1OC2COC12,4.2615,64.57,-0.242,0.0049,0.2469,0.124917,28.91,-475.000596,-474.992853,-474.991908,-475.033937,9
55184,NC(=O)N1CC2CCC12,3.5527,76.08,-0.2291,0.055,0.284,0.161142,31.543,-419.217574,-419.209293,-419.208348,-419.250873,9
55185,NC(=O)N1CC2OCC12,3.254,69.01,-0.2395,0.0474,0.2869,0.137303,29.869,-455.137819,-455.129868,-455.128924,-455.170705,9
55186,[O-]C(=O)C1CC2CC[NH+]12,10.4429,71.85,-0.194,0.0029,0.1969,0.149513,29.36,-439.045616,-439.037851,-439.036906,-439.078968,9
55187,[O-]C(=O)C1CC2C[NH2+]C12,6.5417,71.25,-0.2401,0.0251,0.2652,0.15009,28.871,-439.085399,-439.07796,-439.077015,-439.117723,9
55188,[O-]C(=O)C1CC2[NH2+]CC12,6.202,71.08,-0.2423,0.0219,0.2642,0.150214,28.887,-439.081013,-439.073725,-439.072781,-439.112812,9
55189,[O-]C(=O)C1C[NH+]2CCC12,11.0637,70.82,-0.1804,-0.0031,0.1773,0.149928,29.103,-439.035457,-439.027946,-439.027002,-439.0678,9
55190,[O-]C(=O)C1[NH2+]C2CCC12,5.1361,70.8,-0.248,0.0148,0.2628,0.149631,29.437,-439.084166,-439.076532,-439.075588,-439.116846,9
55191,[O-]C(=O)C1NC2C[NH2+]C12,6.7698,68.0,-0.234,0.0155,0.2495,0.138404,28.5,-455.12303,-455.11568,-455.114736,-455.1552,9
55192,[O-]C(=O)C1OC2C[NH2+]C12,7.1371,64.45,-0.2489,-0.0012,0.2477,0.125709,27.451,-475.002573,-474.995339,-474.994395,-475.034811,9
55193,CC(=O)C1CC=C(C)C1,2.4212,85.47,-0.2296,-0.0069,0.2227,0.181205,35.284,-387.137318,-387.127597,-387.126653,-387.17285,9
55194,CC(=O)C1CN=C(C)O1,2.6867,73.62,-0.2401,-0.0203,0.2198,0.145962,32.654,-439.130405,-439.121105,-439.120161,-439.165436,9
55195,CC1=CCN(C1)C(=O)C,3.7714,83.05,-0.2271,0.0166,0.2437,0.170264,34.279,-403.203659,-403.194206,-403.193262,-403.238177,9
55196,CC1=CCC(C1)C(N)=O,3.2349,82.02,-0.2264,0.0313,0.2577,0.170969,34.959,-403.209177,-403.19954,-403.198596,-403.244834,9
55197,CC1=CCN(C1)C(=O)N,3.6938,79.19,-0.2248,0.0184,0.2432,0.160034,33.655,-419.265965,-419.256855,-419.255911,-419.300047,9
55198,CC1=[NH+]CC(N1)C([O-])=O,5.7983,70.11,-0.2321,0.007,0.2391,0.137047,30.98,-455.207692,-455.199156,-455.198212,-455.241515,9
55199,CC1=NCC(O1)C(N)=O,3.6901,69.33,-0.2427,0.0192,0.262,0.136175,32.081,-455.20707,-455.198161,-455.197217,-455.241518,9
55200,NC(=O)C1CN=C(N)O1,4.4984,65.73,-0.2308,0.0255,0.2563,0.125733,31.725,-471.262041,-471.253397,-471.252452,-471.296147,9
55201,NC1=[NH+]CC(C1)C([O-])=O,2.7157,66.96,-0.245,0.0194,0.2644,0.139172,29.365,-455.188692,-455.181452,-455.180508,-455.219969,9
55202,NC1=[NH+]CC(N1)C([O-])=O,6.0611,66.47,-0.2277,0.0257,0.2534,0.127034,30.157,-471.264222,-471.256189,-471.255245,-471.297313,9
55203,NC1=[NH+]CC(O1)C([O-])=O,2.7472,59.56,-0.2542,0.0054,0.2595,0.114741,28.047,-491.115193,-491.108086,-491.107142,-491.146528,9
55204,CC(=N)N1CC=CC1=O,4.2305,77.07,-0.2516,-0.0504,0.2012,0.137065,30.47,-418.064708,-418.056584,-418.05564,-418.097665,9
55205,CC(=O)C1CC=CC1=O,2.7836,75.62,-0.2475,-0.0561,0.1913,0.135123,30.914,-421.888915,-421.880489,-421.879545,-421.922556,9
55206,CC(=O)N1CC=CC1=N,3.7281,78.12,-0.2432,-0.0416,0.2016,0.136854,30.635,-418.067901,-418.059698,-418.058754,-418.100876,9
55207,CC(=O)N1CC=CC1=O,2.9619,72.56,-0.2586,-0.0533,0.2052,0.124475,29.762,-437.971029,-437.962905,-437.96196,-438.004019,9
55208,NC(=[NH2+])[C-]1NC=CC1=O,5.7402,80.56,-0.1797,-0.0216,0.1581,0.126549,31.688,-434.117539,-434.109482,-434.108538,-434.149737,9
55209,C1C=CC(=O)N1C(=N)N,3.816,73.11,-0.2247,-0.0508,0.174,0.12643,30.131,-434.128615,-434.12077,-434.119826,-434.161099,9
55210,NC(=O)C1CC=CC1=O,2.0998,71.6,-0.2484,-0.0588,0.1896,0.125565,29.735,-437.963877,-437.956038,-437.955094,-437.99671,9
55211,NC(=O)C1NC=CC1=O,1.4288,68.63,-0.2314,-0.0439,0.1875,0.114516,29.114,-454.020049,-454.012419,-454.011475,-454.052397,9
55212,NC(=O)N1CC=CC1=N,3.5488,74.07,-0.2409,-0.0393,0.2016,0.12639,30.005,-434.141174,-434.133237,-434.132293,-434.173905,9
55213,C1C=CC(=O)N1C(=O)N,2.3786,68.58,-0.2638,-0.0499,0.2139,0.114167,29.092,-454.043114,-454.035291,-454.034346,-454.075805,9
55214,CC(=O)C1CC(=O)CN1,2.4351,73.13,-0.226,-0.027,0.199,0.146595,32.38,-439.125202,-439.116193,-439.115249,-439.159908,9
55215,CC(=O)C1CC(=O)CO1,2.7493,68.07,-0.2473,-0.0375,0.2098,0.133549,31.591,-459.001972,-458.993081,-458.992137,-459.036994,9
55216,CC(=O)C1CCC(=N)O1,1.457,72.91,-0.2485,-0.0292,0.2193,0.147052,31.932,-439.131348,-439.122546,-439.121602,-439.166071,9
55217,CC(=O)C1CCC(=O)C1,4.0311,76.33,-0.2397,-0.024,0.2157,0.157874,33.101,-423.086987,-423.077857,-423.076912,-423.122012,9
55218,CC(=O)C1CCC(=O)N1,5.2211,73.06,-0.2431,-0.0291,0.214,0.147317,32.373,-439.157278,-439.148286,-439.147341,-439.191902,9
55219,CC(=O)C1CCC(=O)O1,1.8847,68.06,-0.2579,-0.0333,0.2246,0.134853,30.999,-459.033744,-459.025054,-459.02411,-459.068474,9
55220,CC(=O)C1CNC(=O)C1,4.8799,72.79,-0.2417,-0.026,0.2157,0.147566,32.223,-439.155207,-439.146195,-439.145251,-439.190337,9
55221,CC(=O)C1CNC(=O)N1,5.8068,68.59,-0.2483,-0.0306,0.2178,0.13679,31.311,-455.21301,-455.204408,-455.203464,-455.246927,9
55222,CC(=O)C1CNC(=O)O1,2.462,64.77,-0.2589,-0.0331,0.2258,0.124064,30.28,-475.093095,-475.08459,-475.083646,-475.127374,9
55223,CC(=O)C1COC(=N)C1,3.381,74.22,-0.2561,-0.0306,0.2255,0.147422,31.82,-439.129159,-439.120269,-439.119325,-439.164634,9
55224,CC(=O)C1COC(=N)N1,5.2241,70.09,-0.2345,-0.0344,0.2,0.136091,31.248,-455.182806,-455.174114,-455.17317,-455.217133,9
55225,CC(=O)C1COC(=N)O1,1.8552,66.04,-0.2553,-0.0377,0.2177,0.123418,30.099,-475.060225,-475.051725,-475.050781,-475.094667,9
55226,CC(=O)C1COC(=O)C1,4.6102,69.1,-0.2609,-0.0352,0.2257,0.13529,30.852,-459.031301,-459.02258,-459.021636,-459.066481,9
55227,CC(=O)C1COC(=O)N1,6.0587,64.95,-0.2616,-0.0401,0.2215,0.124182,30.098,-475.090375,-475.081864,-475.08092,-475.124627,9
55228,CC(=O)C1COC(=O)O1,3.2579,61.29,-0.2704,-0.044,0.2264,0.11147,28.961,-494.967816,-494.959465,-494.958521,-495.002331,9
55229,CC(=O)C1OCC(=N)O1,1.1775,66.9,-0.2594,-0.0408,0.2187,0.122778,30.517,-475.048729,-475.040004,-475.03906,-475.083576,9
55230,CC(=O)C1OCC(=O)O1,2.1613,62.05,-0.2647,-0.045,0.2197,0.110499,29.591,-494.949474,-494.940878,-494.939934,-494.984299,9
55231,CC(=O)N1CCC(=O)C1,1.0396,73.65,-0.2442,-0.0351,0.2091,0.146835,32.123,-439.148725,-439.139714,-439.13877,-439.183342,9
55232,NC(=N)C1OCC(=N)O1,1.6113,66.65,-0.2494,0.005,0.2543,0.125877,30.292,-471.220236,-471.212125,-471.211181,-471.253534,9
55233,NC(=N)C1OCC(=O)O1,2.3686,62.95,-0.2597,-0.0083,0.2514,0.113097,29.531,-491.117514,-491.109359,-491.108414,-491.151306,9
55234,NC(=O)C1CC(=O)CN1,4.1185,67.93,-0.2346,-0.021,0.2136,0.136505,31.95,-455.196675,-455.18795,-455.187006,-455.230949,9
55235,NC(=O)C1CC(=O)CO1,3.4979,64.35,-0.2482,-0.032,0.2162,0.123998,30.814,-475.077426,-475.069036,-475.068092,-475.111282,9
55236,NC(=O)C1CCC(=N)O1,1.4008,69.27,-0.2489,0.0141,0.263,0.137346,31.266,-455.206378,-455.197974,-455.19703,-455.240197,9
55237,NC(=O)C1CCC(=O)C1,4.9081,72.83,-0.2375,-0.0145,0.223,0.147682,32.734,-439.159501,-439.150495,-439.14955,-439.194408,9
55238,NC(=O)C1CCC(=O)N1,6.3547,69.26,-0.2405,0.0139,0.2544,0.13704,32.071,-455.22879,-455.219921,-455.218977,-455.263272,9
55239,NC(=O)C1CCC(=O)O1,0.6347,64.34,-0.257,0.0004,0.2574,0.12518,30.28,-475.109154,-475.100907,-475.099963,-475.142894,9
55240,NC(=O)C1CNC(=O)C1,4.8308,69.45,-0.238,0.0167,0.2547,0.137539,31.833,-455.22834,-455.219494,-455.21855,-455.263297,9
55241,NC(=O)C1CNC(=O)N1,6.9981,64.95,-0.2476,0.0114,0.2589,0.126425,31.082,-471.284681,-471.276166,-471.275222,-471.318508,9
55242,NC(=O)C1CNC(=O)O1,1.2212,61.1,-0.2581,0.0134,0.2715,0.114419,29.566,-491.168666,-491.160593,-491.159648,-491.201999,9
55243,NC(=O)C1COC(=N)C1,4.8248,70.73,-0.2563,0.0097,0.266,0.137333,31.414,-455.202099,-455.193436,-455.192492,-455.236446,9
55244,NC(=O)C1COC(=N)N1,6.441,66.38,-0.2328,0.0068,0.2396,0.125836,30.934,-471.254502,-471.245979,-471.245035,-471.288573,9
55245,NC(=O)C1COC(=N)O1,0.7192,62.36,-0.2559,0.0086,0.2645,0.113845,29.318,-491.135879,-491.127847,-491.126902,-491.169337,9
55246,NC(=O)C1COC(=O)C1,6.0333,65.52,-0.2628,0.0024,0.2652,0.125174,30.441,-475.104363,-475.095868,-475.094923,-475.138679,9
55247,NC(=O)C1COC(=O)N1,7.2938,61.27,-0.2638,0.0018,0.2656,0.113901,29.798,-491.162263,-491.153904,-491.15296,-491.196311,9
55248,NC(=O)C1COC(=O)O1,2.4671,57.6,-0.2694,0.0019,0.2713,0.101897,28.202,-511.043128,-511.035259,-511.034315,-511.076536,9
55249,NC(=O)C1OCC(=N)O1,2.7654,62.49,-0.2519,0.0033,0.2552,0.112967,29.777,-491.119369,-491.111113,-491.110169,-491.153657,9
55250,NC(=O)C1OCC(=O)O1,1.3424,57.82,-0.2577,-0.0139,0.2438,0.100754,28.78,-511.020935,-511.012837,-511.011893,-511.05517,9
55251,C1CN(CC1=O)C(=O)N,1.65,69.91,-0.2423,-0.0321,0.2101,0.136802,31.392,-455.211405,-455.202826,-455.201881,-455.245464,9
55252,[O-]C(=O)C1CCC(=[NH2+])N1,6.6255,70.69,-0.2373,0.0116,0.2489,0.13779,31.156,-455.213032,-455.204687,-455.203742,-455.246626,9
55253,[O-]C(=O)C1CNC(=[NH2+])C1,2.7158,66.96,-0.245,0.0194,0.2644,0.139172,29.365,-455.188692,-455.181452,-455.180508,-455.219969,9
55254,[O-]C(=O)C1CNC(=[NH2+])N1,6.0632,66.47,-0.2277,0.0257,0.2534,0.127035,30.154,-471.264221,-471.256188,-471.255244,-471.297312,9
55255,[O-]C(=O)C1CNC(=[NH2+])O1,2.7472,59.56,-0.2542,0.0054,0.2595,0.114741,28.047,-491.115193,-491.108086,-491.107142,-491.146528,9
55256,[O-]C(=O)C1COC(=[NH2+])N1,4.9621,62.53,-0.239,0.0175,0.2566,0.114246,29.339,-491.145162,-491.137116,-491.136171,-491.178652,9
55257,CC(=O)C1CCC(C)=C1,2.3808,85.99,-0.2209,-0.0102,0.2108,0.181275,35.309,-387.13742,-387.127704,-387.12676,-387.172789,9
55258,CC(=O)C1COC(C)=N1,1.8468,74.05,-0.2369,-0.0176,0.2193,0.14623,32.576,-439.134136,-439.124833,-439.123888,-439.169595,9
55259,CC(=O)C1COC(N)=N1,1.9769,70.33,-0.2212,-0.0118,0.2094,0.135822,32.196,-455.190445,-455.181437,-455.180492,-455.225624,9
55260,CC(=O)C1OCC(C)=C1,3.2569,79.31,-0.2207,-0.0158,0.2049,0.156884,33.873,-423.053186,-423.043669,-423.042724,-423.088235,9
55261,CC1=CN(CC1)C(=O)C,3.529,87.64,-0.1981,0.0069,0.205,0.170458,34.465,-403.207038,-403.197447,-403.196503,-403.242043,9
55262,CC1=CC(CC1)C(N)=O,3.3233,82.71,-0.2255,0.0189,0.2444,0.170833,35.063,-403.209266,-403.199548,-403.198604,-403.244779,9
55263,CC1=CC([NH2+]C1)C([O-])=O,5.591,74.72,-0.2321,0.0029,0.235,0.148542,31.491,-439.133613,-439.125076,-439.124132,-439.167346,9
55264,CC1=CC(OC1)C(N)=O,3.4177,75.05,-0.2235,0.0115,0.2351,0.14716,33.187,-439.13193,-439.122824,-439.12188,-439.166304,9
55265,CC1=CN(CC1)C(=O)N,3.4627,83.2,-0.1953,0.0162,0.2114,0.160286,33.804,-419.267891,-419.258693,-419.257748,-419.302179,9
55266,CC1=[NH+]C(CN1)C([O-])=O,10.2569,72.63,-0.1962,-0.0456,0.1506,0.135537,31.229,-455.182818,-455.174012,-455.173068,-455.217342,9
55267,CC1=NC(CO1)C(N)=O,2.7301,70.21,-0.2364,0.0161,0.2525,0.136563,31.783,-455.209122,-455.20029,-455.199346,-455.243469,9
55268,NC(=O)C1COC(N)=N1,3.6312,66.4,-0.222,0.0344,0.2564,0.126141,31.447,-471.265621,-471.257086,-471.256142,-471.299545,9
55269,NC1=[NH+]C(CC1)C([O-])=O,6.6279,70.69,-0.2372,0.0116,0.2489,0.137788,31.159,-455.213034,-455.204687,-455.203743,-455.246628,9
55270,NC1=[NH+]C(CN1)C([O-])=O,6.4243,66.56,-0.2245,0.0265,0.2509,0.126475,30.735,-471.262788,-471.254459,-471.253514,-471.296377,9
55271,CC(=O)C1CCC1(C)C,2.5916,85.97,-0.2375,-0.0111,0.2264,0.203243,38.538,-388.315097,-388.30476,-388.303816,-388.350377,9
55272,CC(=O)C1CCC1(C)O,2.3871,79.04,-0.2362,-0.01,0.2262,0.179454,37.485,-424.245072,-424.234957,-424.234013,-424.280093,9
55273,CC(=O)C1COC1(C)C,3.1923,78.68,-0.2461,-0.0222,0.2239,0.179289,36.944,-424.240428,-424.230286,-424.229342,-424.275866,9
55274,CC(=O)C1NCC1(C)O,1.7933,75.43,-0.2285,-0.0141,0.2144,0.168247,36.589,-440.283854,-440.273902,-440.272958,-440.318932,9
55275,CC(=O)C1OCC1(C)C,3.6068,78.58,-0.2344,-0.0194,0.2151,0.179073,36.922,-424.231923,-424.221654,-424.22071,-424.267725,9
55276,CC(=O)C1OCC1(C)O,1.3045,71.67,-0.2397,-0.0205,0.2191,0.155397,35.802,-460.163784,-460.15387,-460.152926,-460.19899,9
55277,CC(=O)N1CCC1(C)C,3.5976,83.56,-0.2306,0.0362,0.2668,0.191955,37.711,-404.385648,-404.375186,-404.374242,-404.421538,9
55278,CC1(C)CCC1C(N)=O,3.3279,82.28,-0.2409,0.0269,0.2678,0.192937,38.225,-404.387286,-404.377052,-404.376107,-404.422429,9
55279,CC1(CCN1C(=O)N)C,3.5462,79.75,-0.2296,0.0588,0.2884,0.181925,37.023,-420.447839,-420.437946,-420.437002,-420.482364,9
55280,CC1(C)C[NH2+]C1C([O-])=O,4.9841,74.47,-0.2467,0.0155,0.2622,0.170693,34.572,-440.312157,-440.302945,-440.302001,-440.346139,9
55281,CC1(C)COC1C(N)=O,2.6289,74.67,-0.2351,0.0276,0.2626,0.169533,36.158,-440.311938,-440.302149,-440.301205,-440.346823,9
55282,CC1(C)[NH2+]CC1C([O-])=O,5.4266,74.82,-0.2554,0.0171,0.2725,0.171009,34.487,-440.308183,-440.299219,-440.298275,-440.341425,9
55283,CC1(C)OCC1C(N)=O,4.3488,75.12,-0.2423,0.0169,0.2593,0.168999,36.634,-440.312878,-440.302823,-440.301879,-440.348144,9
55284,CC1([NH3+])CCC1C([O-])=O,5.4722,74.9,-0.2497,0.0205,0.2702,0.171115,35.118,-440.314476,-440.305351,-440.304407,-440.348051,9
55285,CC1(N)C[NH2+]C1C([O-])=O,4.4229,71.0,-0.2465,0.0146,0.2611,0.159827,34.092,-456.357482,-456.348365,-456.347421,-456.3915,9
55286,CC1([NH3+])COC1C([O-])=O,6.0952,68.05,-0.2543,0.0096,0.2639,0.146638,33.803,-476.227302,-476.218235,-476.217291,-476.261129,9
55287,CC1(O)CCC1C(N)=O,3.3576,75.1,-0.239,0.0309,0.27,0.169662,36.797,-440.317514,-440.307784,-440.306839,-440.352018,9
55288,CC1(O)C[NH2+]C1C([O-])=O,3.7571,67.68,-0.2505,0.0121,0.2626,0.147059,33.391,-476.24071,-476.2318,-476.230856,-476.274409,9
55289,CC1(O)COC1C(N)=O,2.2575,67.84,-0.2404,0.0246,0.265,0.145862,35.031,-476.239796,-476.230328,-476.229384,-476.274088,9
55290,CC(=O)C1CCC11CC1,2.641,83.27,-0.2365,-0.0102,0.2263,0.180997,34.847,-387.08757,-387.07822,-387.077275,-387.122539,9
55291,CC(=O)C1CCC11CN1,3.0651,79.48,-0.2336,-0.0182,0.2154,0.169976,33.853,-403.130911,-403.121781,-403.120837,-403.165626,9
55292,CC(=O)C1CCC11CO1,1.0288,76.04,-0.2433,-0.0158,0.2276,0.15726,33.096,-423.016111,-423.007118,-423.006174,-423.05038,9
55293,CC(=O)C1COC11CC1,2.548,75.89,-0.2298,-0.0204,0.2094,0.156745,33.385,-423.006948,-422.997776,-422.996832,-423.04198,9
55294,CC(=O)C1NCC11CN1,2.2481,76.07,-0.2288,-0.0164,0.2123,0.158622,33.121,-419.171084,-419.162017,-419.161072,-419.20579,9
55295,CC(=O)C1NCC11CO1,3.0118,72.33,-0.2324,-0.0162,0.2163,0.145673,32.476,-439.052266,-439.043304,-439.04236,-439.087051,9
55296,CC(=O)C1OCC11CC1,3.6344,75.76,-0.2334,-0.0178,0.2156,0.156946,33.197,-423.003682,-422.994508,-422.993564,-423.038467,9
55297,CC(=O)C1OCC11CN1,1.199,72.2,-0.2386,-0.0238,0.2148,0.145848,32.262,-439.051193,-439.042218,-439.041274,-439.085872,9
55298,CC(=O)C1OCC11CO1,2.2955,68.54,-0.2441,-0.0242,0.2199,0.132899,31.604,-458.932302,-458.923422,-458.922477,-458.967023,9
55299,CC(=O)N1CCC12CC2,3.7472,81.28,-0.2187,0.0316,0.2504,0.169871,33.981,-403.155815,-403.146463,-403.145519,-403.190692,9
55300,NC(=O)C1CCC11CC1,3.4955,79.47,-0.2383,0.033,0.2713,0.170887,34.473,-403.160152,-403.15101,-403.150066,-403.194453,9
55301,NC(=O)C1CCC11CN1,4.23,75.9,-0.2323,0.0264,0.2587,0.159991,33.417,-419.204173,-419.195264,-419.19432,-419.238157,9
55302,NC(=O)C1CCC11CO1,4.4126,72.16,-0.2471,0.0256,0.2727,0.146857,32.845,-439.085975,-439.077072,-439.076128,-439.120466,9
55303,NC(=O)C1COC11CC1,3.3795,72.14,-0.2288,0.0224,0.2512,0.146599,33.03,-439.07917,-439.070135,-439.069191,-439.113861,9
55304,NC(=O)C1NCC11CN1,3.856,72.81,-0.2288,0.0145,0.2432,0.148405,32.61,-435.235534,-435.226784,-435.22584,-435.269776,9
55305,NC(=O)C1NCC11CO1,2.6369,68.8,-0.2336,0.0275,0.2611,0.135444,32.126,-455.120807,-455.111991,-455.111046,-455.155015,9
55306,NC(=O)C1OCC11CC1,2.636,71.93,-0.2341,0.0295,0.2636,0.147406,32.437,-439.08511,-439.076421,-439.075477,-439.118892,9
55307,NC(=O)C1OCC11CN1,2.2838,68.5,-0.2392,0.0226,0.2617,0.136303,31.478,-455.127173,-455.118686,-455.117741,-455.160715,9
55308,NC(=O)C1OCC11CO1,3.488,64.81,-0.2446,0.0223,0.2669,0.123356,30.826,-475.008054,-474.999651,-474.998706,-475.041598,9
55309,C1CC12CCN2C(=O)N,3.7122,77.28,-0.2176,0.0546,0.2723,0.159876,33.261,-419.217763,-419.208982,-419.208038,-419.251377,9
55310,[O-]C(=O)C1CCC11C[NH2+]1,4.9318,71.89,-0.261,0.0173,0.2783,0.148428,31.136,-439.083054,-439.07486,-439.073916,-439.116154,9
55311,[O-]C(=O)C1C[NH2+]C11CC1,5.4335,71.97,-0.2463,0.0172,0.2635,0.148615,30.917,-439.079881,-439.07185,-439.070906,-439.112627,9
55312,[O-]C(=O)C1[NH2+]CC11CC1,5.0233,71.72,-0.2447,0.0178,0.2625,0.148637,30.772,-439.085367,-439.077226,-439.076282,-439.118603,9
55313,[O-]C(=O)C1[NH2+]CC11CN1,3.8269,68.36,-0.249,0.0107,0.2597,0.137432,29.87,-455.127624,-455.119649,-455.118705,-455.160706,9
55314,[O-]C(=O)C1[NH2+]CC11CO1,4.5882,64.66,-0.2557,0.0106,0.2663,0.124526,29.194,-475.008666,-475.000777,-474.999833,-475.041808,9
55315,CC(=O)C1CCC1C#C,2.4393,81.5,-0.242,-0.0135,0.2284,0.156866,34.834,-385.868724,-385.859207,-385.858263,-385.903484,9
55316,CC(=O)C1CCC1C#N,4.2995,76.16,-0.2564,-0.0284,0.2281,0.146651,32.711,-401.975798,-401.966628,-401.965684,-402.010502,9
55317,CC(=O)C1CNC1C#N,5.3889,72.59,-0.2528,-0.0285,0.2243,0.135235,32.03,-418.007692,-417.998605,-417.997661,-418.042449,9
55318,CC(=O)C1COC1C#C,3.1194,74.0,-0.2527,-0.0234,0.2293,0.13285,33.055,-421.784208,-421.774852,-421.773907,-421.819413,9
55319,CC(=O)C1COC1C#N,4.7795,68.82,-0.2676,-0.0388,0.2288,0.122367,31.117,-437.888073,-437.879,-437.878056,-437.923359,9
55320,CC(=O)C1NCC1C#N,5.4009,73.07,-0.2426,-0.0233,0.2193,0.134978,32.056,-418.00944,-418.000358,-417.999414,-418.044069,9
55321,CC(=O)C1OCC1C#C,3.3861,73.87,-0.239,-0.0205,0.2185,0.132748,33.183,-421.78391,-421.774557,-421.773613,-421.818789,9
55322,CC(=O)C1OCC1C#N,3.8257,68.85,-0.2544,-0.0362,0.2182,0.122334,31.163,-437.888936,-437.879862,-437.878918,-437.924005,9
55323,CC(=O)N1CCC1C#C,3.8516,79.99,-0.2389,0.0257,0.2646,0.145474,33.937,-401.930967,-401.921326,-401.920382,-401.966387,9
55324,CC(=O)N1CCC1C#N,6.284,74.69,-0.2571,0.009,0.2661,0.135175,31.891,-418.037002,-418.027708,-418.026764,-418.072286,9
55325,NC(=O)C1CCC1C#C,2.9322,77.9,-0.245,0.0166,0.2617,0.147094,33.978,-401.940043,-401.930993,-401.930049,-401.974593,9
55326,NC(=O)C1CCC1C#N,3.4222,72.51,-0.2592,0.0015,0.2606,0.136814,31.96,-418.047694,-418.038951,-418.038007,-418.082213,9
55327,NC(=O)C1CNC1C#N,5.24,69.31,-0.2522,-0.0016,0.2506,0.125872,30.937,-434.082962,-434.074545,-434.073601,-434.116399,9
55328,NC(=O)C1COC1C#C,1.9076,70.54,-0.2449,0.0033,0.2482,0.123355,32.161,-437.854747,-437.84603,-437.845086,-437.88853,9
55329,NC(=O)C1COC1C#N,5.8158,65.13,-0.2651,-0.0092,0.2559,0.112074,30.86,-453.95627,-453.94737,-453.946426,-453.991299,9
55330,NC(=O)C1NCC1C#N,3.1024,69.81,-0.243,0.004,0.247,0.125526,31.104,-434.081438,-434.072832,-434.071888,-434.115976,9
55331,NC(=O)C1OCC1C#C,4.1527,70.23,-0.241,0.0117,0.2527,0.122614,32.782,-437.854263,-437.845132,-437.844188,-437.889291,9
55332,NC(=O)C1OCC1C#N,4.5804,65.5,-0.255,-0.0054,0.2496,0.112257,30.78,-453.960064,-453.951185,-453.950241,-453.995397,9
55333,NC(=O)N1CCC1C#C,3.9854,75.5,-0.24,0.0331,0.2731,0.135472,33.263,-417.992033,-417.98289,-417.981946,-418.026436,9
55334,NC(=O)N1CCC1C#N,6.7418,70.36,-0.2574,0.0143,0.2717,0.125146,31.277,-434.098423,-434.089636,-434.088692,-434.132552,9
55335,[O-]C(=O)C1C[NH2+]C1C#C,5.3105,70.87,-0.258,0.0074,0.2654,0.124437,30.72,-437.856866,-437.848661,-437.847717,-437.889913,9
55336,[O-]C(=O)C1[NH2+]CC1C#C,5.1244,70.12,-0.2507,0.0087,0.2594,0.124211,30.909,-437.860992,-437.852566,-437.851622,-437.894725,9
55337,[O-]C(=O)C1[NH2+]CC1C#N,7.2868,65.23,-0.2663,-0.0083,0.258,0.11389,28.888,-453.965222,-453.957135,-453.95619,-453.99884,9
55338,CC(=O)C1CCC1C=O,4.2489,76.66,-0.2362,-0.0272,0.209,0.156772,33.619,-423.045001,-423.035523,-423.034579,-423.080274,9
55339,CC(=O)C1CCN1C=O,5.9986,74.7,-0.2389,-0.0303,0.2087,0.145957,32.513,-439.113282,-439.103831,-439.102886,-439.14892,9
55340,CC(=O)C1COC1C=O,4.7944,69.73,-0.2406,-0.039,0.2016,0.132863,31.897,-458.962503,-458.953267,-458.952322,-458.997866,9
55341,CC(=O)C1OCC1C=O,3.6251,68.99,-0.2393,-0.0416,0.1976,0.132603,32.005,-458.96025,-458.950887,-458.949943,-458.995556,9
55342,CC(=O)N1CCC1C=O,3.8219,74.19,-0.2387,-0.0305,0.2081,0.145483,32.772,-439.111884,-439.102273,-439.101329,-439.1477,9
55343,NC(=O)C1CCC1C=O,3.0124,72.58,-0.2443,-0.0409,0.2034,0.147403,32.319,-439.118223,-439.109437,-439.108492,-439.152534,9
55344,NC(=O)C1CCN1C=O,6.965,70.99,-0.2385,0.0079,0.2464,0.135676,32.204,-455.184344,-455.174984,-455.17404,-455.220193,9
55345,NC(=O)C1COC1C=O,5.9221,65.73,-0.2351,-0.0134,0.2217,0.122561,31.478,-475.031674,-475.02252,-475.021575,-475.06785,9
55346,NC(=O)C1OCC1C=O,3.9533,65.33,-0.2442,-0.0552,0.1891,0.123024,30.93,-475.030381,-475.021604,-475.02066,-475.065254,9
55347,NC(=O)N1CCC1C=O,4.7533,70.1,-0.2366,-0.0256,0.211,0.134883,32.628,-455.174575,-455.165167,-455.164223,-455.20977800000003,9
55348,[O-]C(=O)C1CCN1C=[NH2+],2.8924,67.27,-0.2376,0.0107,0.2482,0.13838,29.249,-455.160989,-455.153404,-455.15246,-455.193092,9
55349,[O-]C(=O)C1C[NH2+]C1C=O,5.5079,63.74,-0.2635,0.0046,0.2682,0.126992,27.329,-475.045705,-475.038621,-475.037677,-475.077643,9
55350,[O-]C(=O)C1[NH2+]CC1C=O,5.0987,64.72,-0.2586,-0.0404,0.2182,0.124272,29.591,-475.03972,-475.031369,-475.030425,-475.073896,9
55351,CC(=O)C1CCC2CC12,2.6115,81.95,-0.2352,-0.0066,0.2286,0.183194,33.227,-387.118163,-387.109442,-387.108498,-387.152042,9
55352,CC(=O)C1CCC2CN12,1.7953,78.39,-0.2382,-0.0147,0.2235,0.171436,32.356,-403.154985,-403.14641,-403.145466,-403.188836,9
55353,CC(=O)C1CCC2NC12,3.1331,78.99,-0.2289,-0.0039,0.225,0.172098,32.363,-403.159327,-403.150868,-403.149924,-403.192752,9
55354,CC(=O)C1CCC2OC12,2.8036,75.02,-0.2383,-0.0115,0.2268,0.159239,31.618,-423.043398,-423.034991,-423.034047,-423.076907,9
55355,CC(=O)C1CCN2CC12,1.9746,78.53,-0.2308,-0.014,0.2168,0.17154,32.279,-403.154014,-403.145435,-403.144491,-403.187824,9
55356,CC(=O)C1COC2CC12,2.9688,74.72,-0.234,-0.016,0.218,0.159052,31.737,-423.032376,-423.023888,-423.022943,-423.066139,9
55357,CC(=O)C1NCC2OC12,3.5278,71.82,-0.225,-0.0093,0.2157,0.147297,31.204,-439.080553,-439.072178,-439.071234,-439.113938,9
55358,CC(=O)C1OCC2CC12,3.6143,75.43,-0.236,-0.0103,0.2257,0.158754,31.709,-423.035216,-423.026678,-423.025734,-423.068996,9
55359,CC(=O)C1OCC2NC12,5.2718,72.13,-0.2303,-0.005,0.2252,0.147026,31.023,-439.071658,-439.063158,-439.062214,-439.105702,9
55360,CC(=O)C1OCC2OC12,4.4264,68.51,-0.2405,-0.0127,0.2279,0.134181,30.239,-458.954797,-458.946374,-458.94543,-458.988916,9
55361,CC(=O)N1CCC2CC12,3.8217,80.45,-0.2199,0.0367,0.2565,0.172038,32.395,-403.179506,-403.170934,-403.16999,-403.213044,9
55362,NC(=O)C1CCC2CC12,3.4046,78.4,-0.2372,0.0353,0.2725,0.173068,32.833,-403.189947,-403.18142,-403.180476,-403.223425,9
55363,NC(=O)C1CCC2CN12,2.6821,74.4,-0.2389,0.0314,0.2703,0.161451,31.76,-419.229138,-419.220917,-419.219973,-419.262368,9
55364,NC(=O)C1CCC2NC12,4.1824,74.86,-0.2295,0.0409,0.2704,0.162246,31.555,-419.235392,-419.227268,-419.226324,-419.268551,9
55365,NC(=O)C1CCC2OC12,3.9821,70.9,-0.2438,0.0315,0.2754,0.148722,31.332,-439.114078,-439.105765,-439.104821,-439.147836,9
55366,NC(=O)C1COC2CC12,4.0529,71.14,-0.2304,0.0265,0.2569,0.148835,31.397,-439.104416,-439.096075,-439.095131,-439.137926,9
55367,NC(=O)C1OCC2CC12,3.2285,71.26,-0.2374,0.0362,0.2736,0.149262,30.96,-439.113546,-439.105499,-439.104555,-439.146426,9
55368,NC(=O)C1OCC2NC12,3.5586,68.09,-0.2342,0.0396,0.2737,0.137638,30.261,-455.153315,-455.145323,-455.144379,-455.186365,9
55369,NC(=O)C1OCC2OC12,3.3934,64.42,-0.2433,0.0321,0.2754,0.124688,29.554,-475.03574,-475.027792,-475.026848,-475.068844,9
55370,NC(=O)N1CCC2CC12,3.7429,76.59,-0.2166,0.0607,0.2773,0.161792,31.754,-419.241873,-419.233611,-419.232667,-419.275238,9
55371,[O-]C(=O)C1CCC2[NH2+]C12,5.8577,70.9,-0.2489,0.0247,0.2736,0.15072,29.199,-439.11619,-439.108713,-439.107769,-439.148354,9
55372,[O-]C(=O)C1C[NH2+]C2CC12,5.7837,70.61,-0.2453,0.0255,0.2708,0.150743,29.137,-439.101532,-439.09424,-439.093296,-439.133278,9
55373,[O-]C(=O)C1[NH2+]CC2CC12,5.1944,70.87,-0.2451,0.024,0.2691,0.150543,29.364,-439.113212,-439.105678,-439.104734,-439.145499,9
55374,[O-]C(=O)C1[NH2+]CC2NC12,5.7819,67.73,-0.2374,0.0266,0.264,0.138826,28.771,-455.153819,-455.146343,-455.145398,-455.186209,9
55375,[O-]C(=O)C1[NH2+]CC2OC12,5.9998,64.0,-0.2493,0.0184,0.2678,0.12589,28.028,-475.036159,-475.028744,-475.0278,-475.068622,9
55376,CC(=O)C1CCC=C1C,2.5636,85.46,-0.2282,-0.012,0.2162,0.1815,35.188,-387.135371,-387.1258,-387.124856,-387.170206,9
55377,CC(=O)C1OCC=C1C,3.1829,78.31,-0.2219,-0.0184,0.2034,0.15701,33.804,-423.051601,-423.042143,-423.041198,-423.086461,9
55378,CC1=CCCN1C(=O)C,3.2248,84.62,-0.1994,0.0117,0.2111,0.170659,34.255,-403.203828,-403.194407,-403.193462,-403.238738,9
55379,CC1=NCCN1C(=O)C,3.2818,79.44,-0.2324,-0.0053,0.2271,0.159259,33.13,-419.268017,-419.258765,-419.257821,-419.302734,9
55380,CC(=O)N1CCN=C1N,2.6465,75.97,-0.2131,0.0,0.2131,0.14882,32.565,-435.330143,-435.321241,-435.320297,-435.364062,9
55381,CC1=CCCC1C(N)=O,3.4252,81.86,-0.2274,0.0207,0.2481,0.17109,34.919,-403.208477,-403.198897,-403.197952,-403.243556,9
55382,CC1=CCCN1C(=O)N,3.3955,80.61,-0.1958,0.0268,0.2225,0.160425,33.685,-419.267201,-419.258141,-419.257197,-419.301249,9
55383,CC1=CC[NH2+]C1C([O-])=O,4.9866,74.01,-0.2321,0.0034,0.2354,0.148655,31.391,-439.134365,-439.125885,-439.124941,-439.167979,9
55384,CC1=CCOC1C(N)=O,2.7332,74.52,-0.2235,0.0116,0.2351,0.147379,33.042,-439.132854,-439.123877,-439.122933,-439.166887,9
55385,CC1=NCCN1C(=O)N,3.9482,75.66,-0.2286,0.0121,0.2407,0.14897,32.639,-435.332237,-435.323295,-435.322351,-435.36628,9
55386,NC1=[NH+]CCC1C([O-])=O,6.8333,69.96,-0.2509,0.013,0.2639,0.138195,29.912,-455.213238,-455.205286,-455.204342,-455.246185,9
55387,CC(=O)C1CC=CCO1,2.5332,77.3,-0.2427,-0.0129,0.2297,0.158192,32.634,-423.052227,-423.04333,-423.042386,-423.087563,9
55388,CC(=O)C1CCC=CC1,2.4747,84.23,-0.2382,-0.0086,0.2297,0.182699,34.027,-387.134172,-387.125002,-387.124058,-387.169067,9
55389,CC(=O)C1CCN=CO1,0.964,72.88,-0.2482,-0.0245,0.2237,0.147538,31.357,-439.119611,-439.110982,-439.110038,-439.153925,9
55390,CC(=O)C1COC=NC1,2.2261,73.37,-0.2457,-0.0246,0.2211,0.14784,31.269,-439.118,-439.109219,-439.108275,-439.152929,9
55391,CC(=O)N1CCC=CC1,3.4072,82.17,-0.2321,0.017,0.2492,0.172247,32.783,-403.19645,-403.18774,-403.186796,-403.230183,9
55392,NC(=O)C1CC=CCO1,3.1496,73.66,-0.2414,0.0166,0.258,0.148489,32.012,-439.127345,-439.118806,-439.117862,-439.161141,9
55393,NC(=O)C1CCC=CC1,3.4103,80.73,-0.2341,0.026,0.26,0.172352,33.719,-403.207181,-403.198031,-403.197087,-403.242168,9
55394,NC(=O)C1CCN=CO1,2.1164,69.25,-0.2487,0.0133,0.262,0.137666,30.796,-455.194428,-455.186111,-455.185167,-455.228019,9
55395,NC(=O)C1COC=NC1,3.7062,69.61,-0.2464,0.017,0.2634,0.137842,30.824,-455.190397,-455.181851,-455.180907,-455.224543,9
55396,C1CN(CC=C1)C(=O)N,3.4426,78.32,-0.2293,0.0191,0.2484,0.162012,32.112,-419.259129,-419.250732,-419.249787,-419.292472,9
55397,[O-]C(=O)C1CC=CC[NH2+]1,4.6832,72.85,-0.2533,0.0062,0.2596,0.150302,30.154,-439.127706,-439.11985,-439.118906,-439.160403,9
55398,[O-]C(=O)C1CC[NH+]=CN1,7.0453,69.88,-0.2367,0.0096,0.2463,0.138691,29.714,-455.20332,-455.195316,-455.194372,-455.236379,9
55399,[O-]C(=O)C1CNC=[NH+]C1,14.7986,71.86,-0.1657,-0.0595,0.1062,0.138342,30.357,-455.155585,-455.147367,-455.146422,-455.189703,9
55400,CC(=N)N1CCCC1=O,3.9914,78.59,-0.2497,-0.0113,0.2385,0.160964,32.088,-419.269225,-419.260631,-419.259687,-419.302818,9
55401,CC(=N)N1CCNC1=O,4.7501,75.15,-0.2439,0.0112,0.2551,0.149992,31.497,-435.32832,-435.319788,-435.318844,-435.361814,9
55402,CC(=N)N1CCOC1=O,4.0897,70.88,-0.2592,-0.0006,0.2586,0.137383,30.249,-455.204263,-455.195876,-455.194932,-455.237874,9
55403,CC(=O)C1CCCC1=O,2.5087,76.64,-0.2458,-0.0326,0.2132,0.158395,32.821,-423.089559,-423.080671,-423.079727,-423.123723,9
55404,CC(=O)C1CCNC1=O,3.516,73.25,-0.2469,-0.0143,0.2326,0.14819,31.91,-439.160052,-439.151305,-439.150361,-439.194021,9
55405,CC(=O)C1CCOC1=N,1.8475,73.24,-0.2517,-0.025,0.2267,0.147877,31.603,-439.132728,-439.124072,-439.123128,-439.166577,9
55406,CC(=O)C1CCOC1=O,2.9392,68.47,-0.2614,-0.0351,0.2263,0.135731,30.63,-459.034533,-459.026013,-459.025069,-459.068354,9
55407,CC(=O)[C-]1C[NH2+]CC1=O,9.2816,80.76,-0.1813,-0.0073,0.174,0.148544,32.109,-439.086725,-439.077767,-439.076823,-439.121542,9
55408,CC(=O)C1COCC1=O,1.6891,69.49,-0.2555,-0.0433,0.2123,0.134302,31.254,-459.002558,-458.993863,-458.992919,-459.036645,9
55409,CC(=O)[C-]1[NH2+]CCC1=O,5.9761,79.04,-0.2028,-0.0066,0.1962,0.148807,31.684,-439.108603,-439.099914,-439.09897,-439.142399,9
55410,CC(=O)C1OCCC1=O,1.4873,69.35,-0.2407,-0.0468,0.1939,0.134203,31.377,-459.003501,-458.994827,-458.993883,-459.037305,9
55411,CC(=O)C1OCOC1=N,1.0007,66.18,-0.2509,-0.0314,0.2195,0.123513,30.172,-475.050179,-475.041709,-475.040764,-475.083871,9
55412,CC(=O)C1OCOC1=O,1.6016,61.62,-0.259,-0.0425,0.2165,0.111266,29.228,-494.950729,-494.942382,-494.941438,-494.984402,9
55413,CC(=O)N1CCCC1=N,5.3203,77.86,-0.2376,-0.011,0.2267,0.160833,32.149,-419.268942,-419.260328,-419.259384,-419.302374,9
55414,CC(=O)N1CCCC1=O,2.7639,73.79,-0.2564,-0.0232,0.2332,0.148273,31.447,-439.174728,-439.166123,-439.165179,-439.208356,9
55415,CC(=O)N1CCNC1=N,4.3656,75.55,-0.237,0.0065,0.2436,0.14946,31.845,-435.324222,-435.315593,-435.314649,-435.357776,9
55416,CC(=O)N1CCNC1=O,3.6807,70.57,-0.2556,-0.0013,0.2543,0.137343,30.864,-455.234963,-455.226373,-455.225429,-455.268642,9
55417,CC(=O)N1CCOC1=N,2.791,71.43,-0.2512,-0.0025,0.2487,0.136819,30.652,-455.203427,-455.194917,-455.193973,-455.237096,9
55418,CC(=O)N1CCOC1=O,2.591,66.31,-0.2703,-0.0147,0.2557,0.124781,29.569,-475.110291,-475.101884,-475.10094,-475.144014,9
55419,C1CC(=O)N(C1)C(=N)N,3.6469,74.67,-0.2257,-0.0055,0.2202,0.150528,31.544,-435.333349,-435.32512,-435.324176,-435.366303,9
55420,C1COC(=O)N1C(=N)N,1.687,67.27,-0.2363,0.0158,0.2521,0.126932,29.753,-471.271749,-471.263717,-471.262773,-471.304679,9
55421,NC(=O)C1CCCC1=O,2.1818,72.6,-0.2467,-0.0324,0.2144,0.148692,31.756,-439.163948,-439.155585,-439.154641,-439.19744,9
55422,NC(=O)C1CCNC1=O,3.1911,69.19,-0.2451,0.0145,0.2595,0.138624,30.706,-455.235678,-455.227487,-455.226543,-455.269011,9
55423,NC(=O)C1CCOC1=N,2.3085,69.81,-0.247,0.0104,0.2574,0.138141,30.452,-455.208369,-455.200261,-455.199316,-455.241712,9
55424,NC(=O)C1CCOC1=O,1.8977,64.98,-0.2574,-0.0051,0.2523,0.126001,29.559,-475.109522,-475.101532,-475.100587,-475.142771,9
55425,NC(=O)C1CNCC1=O,2.4149,68.76,-0.2339,-0.0373,0.1966,0.137505,31.092,-455.198477,-455.190191,-455.189246,-455.231957,9
55426,NC(=O)C1COCC1=O,1.6854,65.42,-0.2562,-0.0439,0.2123,0.124643,30.203,-475.076934,-475.068774,-475.06783,-475.110259,9
55427,NC(=O)C1NCCC1=O,2.5111,69.56,-0.2324,-0.0341,0.1983,0.136926,31.311,-455.199274,-455.19097,-455.190025,-455.232624,9
55428,NC(=O)C1OCCC1=O,2.2337,65.52,-0.2452,-0.0442,0.2011,0.124484,30.43,-475.075819,-475.06763,-475.066686,-475.109051,9
55429,NC(=O)C1OCOC1=N,2.0512,62.39,-0.2535,-0.0071,0.2464,0.113855,29.169,-491.123313,-491.115352,-491.114408,-491.156439,9
55430,NC(=O)C1OCOC1=O,0.6622,57.84,-0.2618,-0.022,0.2398,0.101517,28.338,-511.023129,-511.015238,-511.014293,-511.056331,9
55431,NC(=O)N1CCCC1=N,5.8113,74.26,-0.2401,0.0086,0.2487,0.150491,31.62,-435.333552,-435.325207,-435.324263,-435.366655,9
55432,C1CC(=O)N(C1)C(=O)N,6.3881,70.24,-0.2407,-0.0027,0.238,0.137701,30.971,-455.227359,-455.218996,-455.218052,-455.260847,9
55433,NC(=O)N1CCNC1=N,4.2156,71.37,-0.2371,0.028,0.2651,0.13914,31.12,-451.397122,-451.388843,-451.387899,-451.430219,9
55434,C1CN(C(=O)N1)C(=O)N,6.9865,66.78,-0.2427,0.0214,0.2641,0.126712,30.359,-471.28519,-471.276843,-471.275899,-471.318905,9
55435,NC(=O)N1CCOC1=N,2.4483,67.27,-0.2491,0.0217,0.2709,0.126563,29.934,-471.275988,-471.26782,-471.266875,-471.309223,9
55436,C1COC(=O)N1C(=O)N,7.2681,62.79,-0.263,0.0093,0.2722,0.114192,29.094,-491.162262,-491.154149,-491.153205,-491.195649,9
55437,[O-]C(=O)C1CCNC1=[NH2+],0.8155,70.62,-0.1766,0.0447,0.2214,0.135534,33.299,-455.209924,-455.199926,-455.198982,-455.248215,9
55438,CC(=O)C1CCCC=C1,2.4242,85.07,-0.2321,-0.0134,0.2187,0.182872,33.952,-387.133257,-387.124195,-387.123251,-387.16763,9
55439,CC(=O)C1CCOC=N1,1.9435,73.35,-0.2357,-0.0129,0.2227,0.147648,31.325,-439.120769,-439.112129,-439.111184,-439.155027,9
55440,CC(=O)C1COCC=C1,2.4636,77.98,-0.2354,-0.0205,0.2149,0.158756,32.435,-423.047671,-423.038822,-423.037878,-423.082029,9
55441,CC(=O)C1OCCC=C1,2.8274,77.97,-0.2284,-0.016,0.2124,0.158741,32.475,-423.049132,-423.040342,-423.039398,-423.083314,9
55442,CC(=O)N1CCCC=C1,2.8112,85.29,-0.2098,0.0033,0.2131,0.172629,32.795,-403.206148,-403.197518,-403.196574,-403.239615,9
55443,NC(=O)C1CCCC=C1,3.2351,81.29,-0.2321,0.0143,0.2463,0.172389,33.699,-403.205498,-403.196363,-403.195419,-403.240458,9
55444,NC(=O)C1CCOC=N1,2.2665,69.79,-0.2353,0.01,0.2453,0.138021,30.522,-455.197117,-455.188914,-455.18797,-455.230549,9
55445,NC(=O)C1COCC=C1,3.2814,74.33,-0.2364,0.0072,0.2437,0.148557,32.062,-439.11992,-439.111179,-439.110234,-439.154257,9
55446,NC(=O)C1OCCC=C1,3.4922,74.3,-0.2366,0.011,0.2477,0.148728,31.903,-439.127339,-439.118863,-439.117919,-439.16098,9
55447,C1CC=CN(C1)C(=O)N,2.7927,81.11,-0.2055,0.0146,0.2201,0.162341,32.177,-419.267263,-419.2589,-419.257956,-419.300561,9
55448,[O-]C(=O)C1CCNC=[NH+]1,7.0448,69.88,-0.2367,0.0096,0.2463,0.138691,29.714,-455.203321,-455.195317,-455.194373,-455.23638,9
55449,[O-]C(=O)C1C[NH2+]CC=C1,13.2225,78.47,-0.1759,-0.0173,0.1587,0.150002,30.846,-439.065732,-439.057455,-439.056511,-439.099728,9
55450,[O-]C(=O)C1[NH2+]CCC=C1,5.1777,73.94,-0.2441,-0.0017,0.2425,0.150438,29.999,-439.128098,-439.120256,-439.119312,-439.160898,9
55451,CC(=O)C1CCCCC1,2.5808,85.93,-0.2361,-0.0068,0.2293,0.206726,35.415,-388.343289,-388.333918,-388.332973,-388.378108,9
55452,CC(=O)C1CCCCO1,2.7251,79.23,-0.2398,-0.0102,0.2296,0.182459,33.965,-424.26291,-424.253832,-424.252888,-424.297858,9
55453,CC(=O)C1CCCOC1,1.8253,79.25,-0.2385,-0.0155,0.223,0.18297,33.751,-424.259522,-424.250427,-424.249482,-424.294501,9
55454,CC(=O)C1CCOCC1,2.9344,79.1,-0.2395,-0.0126,0.2269,0.182848,33.773,-424.259701,-424.250599,-424.249655,-424.294323,9
55455,CC(=O)C1CCOCO1,1.5683,71.95,-0.2473,-0.0175,0.2298,0.158792,32.163,-460.18513,-460.176364,-460.17542,-460.219962,9
55456,CC(=O)C1COCCN1,1.3111,76.39,-0.2107,-0.0206,0.1902,0.171538,33.19,-440.297416,-440.288494,-440.28755,-440.331446,9
55457,CC(=O)C1COCCO1,2.829,72.35,-0.2413,-0.0184,0.223,0.158542,32.37,-460.176717,-460.167898,-460.166954,-460.211287,9
55458,CC(=O)C1COCOC1,1.6309,72.02,-0.2484,-0.0249,0.2235,0.159465,31.917,-460.181385,-460.172626,-460.171681,-460.216069,9
55459,CC(=O)C1OCCCO1,3.7623,72.12,-0.2461,-0.0185,0.2275,0.158732,32.326,-460.183571,-460.174734,-460.17379,-460.217831,9
55460,CC(=O)N1CCCCC1,3.6399,84.06,-0.2294,0.0356,0.2651,0.196427,34.131,-404.406182,-404.397271,-404.396327,-404.440097,9
55461,CC(=O)N1CCOCC1,2.7861,77.15,-0.2317,0.0286,0.2603,0.172353,32.598,-440.321534,-440.312849,-440.311905,-440.355273,9
55462,C1COC(OC1)C(=N)N,3.0262,73.62,-0.2341,0.0307,0.2648,0.161193,32.451,-456.351963,-456.343517,-456.342573,-456.385312,9
55463,C1CCC(CC1)C(=O)N,3.3297,82.39,-0.2386,0.0377,0.2763,0.196449,35.078,-404.415619,-404.406288,-404.405344,-404.450603,9
55464,NC(=O)C1CCCCO1,3.3029,75.52,-0.2392,0.0384,0.2776,0.172691,33.368,-440.338072,-440.329312,-440.328368,-440.372027,9
55465,NC(=O)C1CCCOC1,2.9209,75.58,-0.2387,0.0287,0.2674,0.172657,33.469,-440.332195,-440.323148,-440.322204,-440.366868,9
55466,C1COCCC1C(=O)N,4.1305,75.56,-0.241,0.0316,0.2727,0.172599,33.413,-440.331945,-440.322911,-440.321967,-440.366741,9
55467,NC(=O)C1CCOCO1,2.0958,68.24,-0.246,0.0314,0.2774,0.149035,31.571,-476.260182,-476.251743,-476.250799,-476.293931,9
55468,NC(=O)C1COCCN1,2.2452,72.48,-0.2079,0.0203,0.2283,0.1615,32.685,-456.369689,-456.361025,-456.360081,-456.403415,9
55469,NC(=O)C1COCCO1,3.7941,68.66,-0.2423,0.0303,0.2725,0.148759,31.776,-476.251896,-476.243398,-476.242454,-476.285621,9
55470,C1C(COCO1)C(=O)N,2.8926,68.28,-0.2501,0.0192,0.2693,0.149257,31.583,-476.254265,-476.24564,-476.244696,-476.288383,9
55471,C1COC(OC1)C(=O)N,4.2904,68.65,-0.2442,0.0249,0.2692,0.148793,31.706,-476.256004,-476.247541,-476.246597,-476.289718,9
55472,C1CCN(CC1)C(=O)N,3.5406,80.21,-0.2265,0.0598,0.2863,0.186039,33.524,-420.467966,-420.459261,-420.458317,-420.502276,9
55473,C1COCCN1C(=O)N,2.9938,73.34,-0.2292,0.0539,0.2832,0.162105,31.94,-456.38352,-456.375113,-456.374169,-456.417021,9
55474,[O-]C(=O)C1CCCC[NH2+]1,4.9218,75.21,-0.2537,0.0202,0.2739,0.174362,31.544,-440.336687,-440.328533,-440.327589,-440.369662,9
55475,[O-]C(=O)C1CCC[NH2+]C1,14.9517,78.99,-0.163,-0.0155,0.1475,0.173877,32.195,-440.269427,-440.260967,-440.260023,-440.30323,9
55476,[O-]C(=O)C1CC[NH2+]CC1,16.665,80.26,-0.1526,-0.0243,0.1283,0.173889,32.042,-440.26006,-440.251655,-440.250711,-440.293809,9
55477,[O-]C(=O)C1CNCC[NH2+]1,4.9949,72.08,-0.232,0.0162,0.2482,0.163116,30.939,-456.373005,-456.364963,-456.364019,-456.405887,9
55478,[O-]C(=O)C1C[NH2+]CCO1,15.6602,73.16,-0.1678,-0.0223,0.1456,0.149489,30.684,-476.177733,-476.169522,-476.168578,-476.211413,9
55479,[O-]C(=O)C1COCC[NH2+]1,4.7775,68.33,-0.2611,0.0108,0.272,0.150456,29.937,-476.25122,-476.243334,-476.242389,-476.284025,9
55480,CC(=O)C#CCC(=O)N,2.3515,77.27,-0.2516,-0.0591,0.1925,0.121158,34.744,-437.914578,-437.904268,-437.903324,-437.952472,9
55481,CC(=O)CC#CC(=O)C,4.0341,80.73,-0.2541,-0.0469,0.2072,0.130641,35.541,-421.839193,-421.828318,-421.827374,-421.879208,9
55482,CC(=O)CC#CC(=O)N,3.9457,76.48,-0.2509,-0.0262,0.2247,0.120335,35.285,-437.910019,-437.899249,-437.898304,-437.94933,9
55483,NC(=[NH2+])C#CCC([O-])=O,2.4587,83.88,-0.1777,-0.0055,0.1721,0.108602,36.591,-453.971495,-453.960369,-453.959425,-454.010784,9
55484,NC(=[NH2+])CC#CC([O-])=O,8.261,72.75,-0.2623,-0.0303,0.232,0.111349,33.309,-453.951226,-453.941594,-453.94065,-453.987998,9
55485,C(C#CC(=O)N)C(=O)N,3.8613,73.2,-0.2474,-0.03,0.2174,0.110871,34.469,-453.985122,-453.974918,-453.973974,-454.022692,9
55486,CC(=O)CC#CC1CC1,3.2024,87.33,-0.23,-0.012,0.218,0.156478,35.312,-385.873473,-385.863321,-385.862376,-385.911293,9
55487,CC(=O)CC#CC1CN1,3.5346,83.52,-0.2304,-0.0181,0.2123,0.145103,34.368,-401.911494,-401.901349,-401.900405,-401.949875,9
55488,CC(=O)CC#CC1CO1,2.786,79.8,-0.2456,-0.0183,0.2272,0.132076,33.676,-421.789789,-421.779724,-421.77878,-421.828243,9
55489,C1CC1C#CCC(=O)N,4.2314,83.9,-0.2309,0.0356,0.2665,0.146577,34.744,-401.947924,-401.938072,-401.937128,-401.985173,9
55490,NC(=O)CC#CC1CN1,4.4407,79.42,-0.2276,0.0233,0.2509,0.134846,34.09,-417.981746,-417.971718,-417.970774,-418.020178,9
55491,NC(=O)CC#CC1CO1,3.2272,76.06,-0.2448,0.009,0.2539,0.122525,32.947,-437.865225,-437.855662,-437.854717,-437.902176,9
55492,CC(=O)CC#CCC#C,2.4084,83.71,-0.2456,-0.0152,0.2304,0.130898,36.113,-384.645667,-384.634937,-384.633993,-384.685308,9
55493,CC(=O)CC#CCC#N,3.9925,78.78,-0.258,-0.0241,0.2339,0.120624,34.019,-400.752971,-400.742614,-400.74167,-400.792698,9
55494,C#CCC#CCC(=O)N,3.3288,79.61,-0.2448,0.0256,0.2704,0.120815,35.744,-400.715678,-400.705162,-400.704218,-400.754812,9
55495,C(C#CCC(=O)N)C#N,4.6736,74.67,-0.2584,0.0158,0.2742,0.110484,33.689,-416.823242,-416.813066,-416.812122,-416.862174,9
55496,CC(=O)CC#CCC=O,2.2507,79.08,-0.2439,-0.0356,0.2083,0.130988,34.9,-421.828268,-421.817673,-421.816729,-421.867544,9
55497,C(C=O)C#CCC(=O)N,2.0483,75.83,-0.246,-0.0391,0.2069,0.121045,34.366,-437.902296,-437.89198,-437.891036,-437.941188,9
55498,CC(=[NH2+])NC(=N)C([O-])=O,11.6833,71.02,-0.211,-0.0716,0.1394,0.122573,32.28,-471.254799,-471.245631,-471.244687,-471.289789,9
55499,CC(=O)C(=O)NC(=N)C,2.6643,72.93,-0.2501,-0.0833,0.1669,0.133738,34.249,-455.210207,-455.200266,-455.199322,-455.246073,9
55500,CC(=N)NC(=O)C(=N)N,4.4901,74.07,-0.2502,-0.0467,0.2035,0.135953,34.627,-451.385815,-451.376057,-451.375113,-451.421099,9
55501,CC(=N)NC(=O)C(=O)N,2.7459,69.17,-0.2515,-0.0587,0.1929,0.12424,33.317,-471.287439,-471.27808,-471.277136,-471.322151,9
55502,CC(=N)OC(=O)C(C)=O,2.5894,67.93,-0.2578,-0.0769,0.1809,0.119982,33.736,-475.070598,-475.060551,-475.059606,-475.107382,9
55503,CC(=N)OC(=O)C(N)=N,2.9998,68.39,-0.2519,-0.0445,0.2074,0.122573,33.914,-471.243126,-471.233635,-471.232691,-471.277949,9
55504,CC(=N)OC(=O)C(N)=O,2.2696,64.49,-0.2525,-0.0514,0.2011,0.110035,33.106,-491.145114,-491.135424,-491.13448,-491.181816,9
55505,CC(=O)C(=N)NC(=O)N,3.0036,68.89,-0.2538,-0.0647,0.189,0.12331,33.869,-471.279085,-471.269446,-471.268502,-471.314449,9
55506,CC(=O)C(=O)CC(=O)N,3.7344,68.09,-0.249,-0.0996,0.1495,0.121102,33.97,-475.090781,-475.08095,-475.080006,-475.127327,9
55507,CC(=O)C(=O)NC(=N)N,2.4442,70.88,-0.2384,-0.0791,0.1593,0.123192,33.821,-471.27286,-471.26332,-471.262376,-471.307987,9
55508,CC(=O)C(=O)NC(=O)N,3.7818,65.01,-0.2484,-0.0792,0.1693,0.110483,33.234,-491.167309,-491.157617,-491.156673,-491.203205,9
55509,CC(=O)CC(=O)C(=N)N,3.6699,73.21,-0.2456,-0.0666,0.179,0.133361,35.087,-455.190182,-455.180217,-455.179272,-455.226737,9
55510,CC(=O)C(=N)NC(=O)C,3.5768,73.33,-0.2422,-0.0768,0.1654,0.133289,34.5,-455.201484,-455.191419,-455.190475,-455.237861,9
55511,CC(=O)NC(=N)C(=O)N,4.1069,69.7,-0.2411,-0.0516,0.1895,0.123211,33.946,-471.27231,-471.262576,-471.261632,-471.308145,9
55512,CC(=O)C(=O)NC(=O)C,3.2595,68.66,-0.2474,-0.0838,0.1636,0.120716,33.702,-475.103577,-475.093517,-475.092573,-475.140023,9
55513,CC(=O)NC(=O)C(=N)N,4.5812,70.02,-0.248,-0.0491,0.1989,0.122869,34.074,-471.279717,-471.269795,-471.268851,-471.315821,9
55514,CC(=O)NC(=O)C(=O)N,2.8624,65.07,-0.2489,-0.0612,0.1877,0.111202,32.754,-491.1811,-491.171608,-491.170664,-491.216489,9
55515,C(C(=O)C(=N)N)C(=O)N,5.1222,69.45,-0.2441,-0.0706,0.1735,0.12353,34.228,-471.265222,-471.255736,-471.254791,-471.300731,9
55516,C(=N)(C(=O)NC(=O)N)N,4.6706,66.28,-0.2517,-0.0413,0.2105,0.112755,33.542,-487.343318,-487.333862,-487.332918,-487.378491,9
55517,NC(=[NH2+])CC(=O)C([O-])=O,0.9173,64.09,-0.1977,-0.0145,0.1832,0.105204,38.814,-491.147261,-491.134327,-491.133383,-491.190821,9
55518,NC(=[NH2+])NC(=N)C([O-])=O,7.5931,67.84,-0.2455,-0.0439,0.2016,0.113503,32.226,-487.335141,-487.326412,-487.325468,-487.368811,9
55519,C(=N)(C(=O)NC(=N)N)N,4.5867,71.48,-0.2265,-0.0464,0.1801,0.125354,34.303,-467.44612,-467.436752,-467.435807,-467.480722,9
55520,C(=O)(C(=O)NC(=N)N)N,3.5185,66.75,-0.2343,-0.0584,0.1759,0.113605,33.032,-487.347769,-487.338762,-487.337817,-487.38191,9
55521,C(=O)(C(=N)NC(=O)N)N,5.8022,65.76,-0.257,-0.0537,0.2033,0.113635,32.957,-487.350082,-487.341041,-487.340097,-487.384379,9
55522,C(=O)(C(=O)NC(=O)N)N,3.2178,61.41,-0.2496,-0.0532,0.1965,0.100992,32.293,-507.24497,-507.235862,-507.234918,-507.279711,9
55523,CC(=N)NC(=O)C1CC1,5.0742,80.32,-0.2431,-0.0119,0.2312,0.159323,34.089,-419.244557,-419.235162,-419.234217,-419.279489,9
55524,CC(=N)NC(=O)C1CN1,4.071,76.82,-0.2535,-0.0242,0.2294,0.148229,32.995,-435.284157,-435.274946,-435.274002,-435.318923,9
55525,CC(=N)NC(=O)C1CO1,5.0547,72.88,-0.2512,-0.0305,0.2207,0.134953,32.479,-455.15681,-455.147579,-455.146635,-455.191975,9
55526,CC(=N)NC(=O)N1CC1,4.9371,76.31,-0.2475,-0.0049,0.2426,0.147493,33.14,-435.286849,-435.277497,-435.276552,-435.322182,9
55527,CC(=N)OC(=O)C1CC1,3.6155,75.78,-0.2599,-0.0186,0.2414,0.146163,33.136,-439.12129,-439.111982,-439.111037,-439.15653,9
55528,CC(=N)OC(=O)C1CN1,3.3526,72.06,-0.2638,-0.0197,0.2441,0.13488,32.12,-455.154902,-455.145718,-455.144774,-455.190193,9
55529,CC(=N)OC(=O)C1CO1,3.0079,67.53,-0.2677,-0.036,0.2317,0.121804,31.556,-475.033238,-475.024113,-475.023169,-475.068503,9
55530,CC(=N)OC(=O)N1CC1,4.1454,72.22,-0.2609,-0.0055,0.2554,0.134547,32.11,-455.161475,-455.152289,-455.151345,-455.196572,9
55531,CC(=O)CC(=O)C1CC1,3.5888,78.42,-0.2423,-0.0241,0.2182,0.156336,34.57,-423.057372,-423.047541,-423.046597,-423.094102,9
55532,CC(=O)CC(=O)C1CN1,2.4925,75.3,-0.2562,-0.051,0.2052,0.145705,33.249,-439.097273,-439.087731,-439.086787,-439.133351,9
55533,CC(=O)CC(=O)C1CO1,0.5311,69.62,-0.2478,-0.0463,0.2015,0.132383,32.944,-458.970525,-458.961042,-458.960097,-459.005908,9
55534,CC(=O)CC(=O)N1CC1,3.1539,76.02,-0.2451,-0.0262,0.219,0.145174,33.383,-439.103603,-439.093978,-439.093033,-439.139936,9
55535,CC(=O)NC(=N)C1CC1,0.6659,80.57,-0.2478,-0.014,0.2338,0.158974,34.197,-419.240216,-419.230602,-419.229658,-419.276448,9
55536,CC(=O)NC(=N)C1CN1,3.825,75.89,-0.2384,-0.0158,0.2226,0.147145,33.624,-435.266908,-435.25723,-435.256286,-435.30333,9
55537,CC(=O)NC(=N)C1CO1,2.3401,72.37,-0.2589,-0.0195,0.2394,0.13501,32.434,-455.16316,-455.153865,-455.152921,-455.198619,9
55538,CC(=O)NC(=N)N1CC1,1.2371,76.59,-0.2361,-0.0026,0.2334,0.147196,33.315,-435.279781,-435.270376,-435.269431,-435.315017,9
55539,CC(=O)NC(=O)C1CC1,5.7463,76.32,-0.2412,-0.0203,0.221,0.146148,33.591,-439.137108,-439.127517,-439.126573,-439.173019,9
55540,CC(=O)NC(=O)C1CN1,5.0669,72.82,-0.2525,-0.0318,0.2207,0.135105,32.47,-455.176959,-455.16758,-455.166635,-455.212572,9
55541,CC(=O)NC(=O)C1CO1,5.8993,68.85,-0.2498,-0.0372,0.2125,0.121791,31.981,-475.049268,-475.039851,-475.038907,-475.085361,9
55542,CC(=O)NC(=O)N1CC1,5.3959,72.35,-0.2478,-0.015,0.2328,0.134493,32.55,-455.180427,-455.170952,-455.170008,-455.216363,9
55543,C1CC1C(=O)NC(=N)N,3.5113,77.89,-0.2252,-0.007,0.2181,0.148646,33.748,-435.305818,-435.296776,-435.295832,-435.340288,9
55544,NC(=N)NC(=O)C1CN1,1.8643,74.44,-0.233,-0.0202,0.2128,0.137573,32.679,-451.345132,-451.336277,-451.335333,-451.379347,9
55545,NC(=N)NC(=O)C1CO1,1.3354,70.79,-0.2367,-0.0231,0.2136,0.124528,31.906,-471.221821,-471.213027,-471.212083,-471.256182,9
55546,C1CC1C(=O)CC(=O)N,3.3257,75.19,-0.2421,-0.0318,0.2103,0.146914,33.373,-439.133218,-439.124004,-439.12306,-439.168866,9
55547,NC(=O)CC(=O)C1CN1,2.712,72.3,-0.2508,-0.0474,0.2034,0.135901,32.308,-455.17186,-455.162848,-455.161904,-455.20725,9
55548,NC(=O)CC(=O)C1CO1,3.6032,67.41,-0.2483,-0.0505,0.1977,0.12275,31.816,-475.046838,-475.03790300000003,-475.036959,-475.081928,9
55549,C1CN1C(=O)CC(=O)N,2.792,71.29,-0.2455,-0.0138,0.2317,0.135578,32.324,-455.180098,-455.171056,-455.170112,-455.215358,9
55550,C1CC1C(=N)NC(=O)N,4.0768,75.5,-0.2471,0.0021,0.2492,0.148692,33.571,-435.311553,-435.3024,-435.301456,-435.34663,9
55551,NC(=O)NC(=N)C1CN1,3.3086,73.6,-0.2373,-0.0106,0.2267,0.137914,32.696,-451.340189,-451.331259,-451.330314,-451.374658,9
55552,NC(=O)NC(=N)C1CO1,3.1912,68.62,-0.254,-0.0026,0.2514,0.124812,32.003,-471.226176,-471.217334,-471.21639,-471.260491,9
55553,C1CC1C(=O)NC(=O)N,5.9396,72.51,-0.2461,-0.0052,0.2409,0.135953,33.03,-455.200206,-455.191039,-455.190095,-455.235415,9
55554,NC(=O)NC(=O)C1CN1,5.8171,69.05,-0.2574,-0.017,0.2403,0.12494,31.913,-471.24012,-471.231162,-471.230218,-471.275001,9
55555,NC(=O)NC(=O)C1CO1,5.5352,63.98,-0.251,-0.0177,0.2333,0.112015,31.236,-491.11924,-491.110408,-491.109463,-491.153904,9
55556,C1CN1C(=O)NC(=O)N,5.1731,68.45,-0.2522,0.001,0.2533,0.12439,31.955,-471.243669,-471.23465,-471.233706,-471.27873,9
55557,[O-]C(=O)CC(=[NH2+])N1CC1,0.9265,70.31,-0.1981,0.0434,0.2416,0.132855,35.18,-455.170441,-455.159918,-455.158974,-455.20863,9
55558,CC(=N)NC(=O)CC#C,4.8741,77.53,-0.2495,-0.0163,0.2333,0.133328,35.135,-418.014374,-418.004321,-418.003377,-418.051794,9
55559,CC(=N)NC(=O)CC#N,6.7218,72.56,-0.2644,-0.0325,0.2319,0.122997,33.098,-434.119758,-434.110073,-434.109129,-434.157232,9
55560,CC(=N)OC(=O)CC#C,1.9972,72.19,-0.267,-0.0161,0.2509,0.120453,33.987,-437.887146,-437.877274,-437.87633,-437.923875,9
55561,CC(=N)OC(=O)CC#N,5.0777,68.16,-0.2824,-0.0404,0.242,0.109906,32.12,-453.996932,-453.987418,-453.986474,-454.033041,9
55562,CC(=O)CC(=O)CC#C,1.9534,76.17,-0.2544,-0.0481,0.2062,0.131011,35.292,-421.829821,-421.819629,-421.818685,-421.8666,9
55563,CC(=O)CC(=O)CC#N,6.1811,71.51,-0.2731,-0.0584,0.2147,0.120609,33.251,-437.936478,-437.926637,-437.925693,-437.9737,9
55564,CC(=O)NC(=N)CC#C,1.3129,78.28,-0.2581,-0.0135,0.2446,0.133547,34.956,-418.02062,-418.010622,-418.009678,-418.056839,9
55565,CC(=O)NC(=N)CC#N,4.6664,73.27,-0.2739,-0.0292,0.2447,0.123173,32.918,-434.126927,-434.117294,-434.11635,-434.162957,9
55566,CC(=O)NC(=O)CC#C,5.766,73.8,-0.2481,-0.0245,0.2236,0.120213,34.628,-437.907249,-437.897052,-437.896108,-437.944431,9
55567,CC(=O)NC(=O)CC#N,7.9977,68.79,-0.2646,-0.0402,0.2244,0.109923,32.575,-454.012623,-454.00281,-454.001866,-454.049585,9
55568,C#CCC(=O)NC(=N)N,2.9846,74.27,-0.2289,-0.0111,0.2179,0.123197,34.424,-434.081438,-434.071988,-434.071044,-434.116647,9
55569,C(C#N)C(=O)NC(=N)N,3.7877,70.16,-0.243,-0.0292,0.2138,0.11241,32.8,-450.180709,-450.171397,-450.170452,-450.216686,9
55570,C#CCC(=O)CC(=O)N,1.9925,72.9,-0.2506,-0.0376,0.213,0.121221,34.325,-437.904127,-437.894475,-437.893531,-437.940046,9
55571,C(C#N)C(=O)CC(=O)N,6.9039,67.68,-0.2734,-0.0442,0.2293,0.110698,32.729,-454.009232,-453.999698,-453.998754,-454.045226,9
55572,C#CCC(=N)NC(=O)N,2.3516,74.55,-0.2531,0.0053,0.2584,0.123309,34.579,-434.083508,-434.073928,-434.072984,-434.118725,9
55573,C(C#N)C(=N)NC(=O)N,5.7208,69.59,-0.2684,-0.0106,0.2578,0.112897,32.594,-450.19025,-450.181008,-450.180064,-450.225323,9
55574,C#CCC(=O)NC(=O)N,5.8494,69.52,-0.2494,-0.0097,0.2397,0.110601,33.693,-453.976624,-453.967073,-453.966129,-454.012488,9
55575,C(C#N)C(=O)NC(=O)N,2.6451,64.74,-0.266,-0.0249,0.241,0.100163,31.806,-470.082195,-470.072965,-470.07202,-470.117788,9
55576,CC(=N)NC(=O)CC=O,3.7032,73.28,-0.2529,-0.0421,0.2108,0.133792,33.714,-455.195528,-455.185712,-455.184768,-455.231916,9
55577,CC(=N)NC(=O)NC=N,3.4561,77.27,-0.2552,-0.0197,0.2355,0.136021,33.976,-451.383073,-451.373349,-451.372404,-451.418464,9
55578,CC(=N)NC(=O)NC=O,7.2722,70.99,-0.2531,-0.0319,0.2211,0.123006,33.208,-471.268844,-471.25907,-471.258126,-471.305581,9
55579,CC(=N)NC(=O)OC=N,1.8294,71.91,-0.2665,-0.0252,0.2413,0.12343,32.518,-471.25772,-471.248277,-471.247333,-471.292945,9
55580,CC(=N)OC(=O)CC=O,2.4454,68.41,-0.2635,-0.0369,0.2267,0.120232,32.925,-475.067157,-475.0573,-475.056355,-475.104187,9
55581,CC(=N)OC(=O)NC=N,5.6592,71.17,-0.2591,-0.0222,0.2368,0.122983,32.718,-471.250635,-471.241064,-471.240119,-471.286435,9
55582,CC(=N)OC(=O)NC=O,6.9602,66.82,-0.2615,-0.0353,0.2262,0.110428,31.309,-491.150274,-491.141081,-491.140137,-491.185503,9
55583,CC(=O)CC(=N)NC=O,4.263,72.48,-0.2505,-0.0414,0.2091,0.134528,33.039,-455.203122,-455.193655,-455.192711,-455.238622,9
55584,CC(=O)CC(=O)CC=O,3.9665,71.06,-0.2514,-0.0553,0.1961,0.130906,34.12,-459.008588,-458.998374,-458.99743,-459.046386,9
55585,CC(=O)CC(=O)NC=N,3.0762,74.91,-0.2549,-0.0392,0.2157,0.134248,33.442,-455.207307,-455.197644,-455.1967,-455.243167,9
55586,CC(=O)CC(=O)NC=O,5.6691,69.37,-0.2487,-0.0474,0.2013,0.121494,32.513,-475.096088,-475.086533,-475.085589,-475.13189,9
55587,CC(=O)CC(=O)OC=N,2.7689,70.38,-0.2596,-0.0404,0.2192,0.120897,32.782,-475.073171,-475.063388,-475.062444,-475.110401,9
55588,CC(=O)NC(=N)CC=O,3.5766,73.72,-0.2514,-0.034,0.2174,0.133746,33.696,-455.196533,-455.186561,-455.185617,-455.233501,9
55589,CC(=O)NC(=N)NC=O,4.8061,71.09,-0.2417,-0.0341,0.2076,0.123294,32.657,-471.269752,-471.260257,-471.259313,-471.305506,9
55590,CC(=O)NC(=O)CC=O,4.7575,69.42,-0.2513,-0.0427,0.2086,0.120669,33.207,-475.088281,-475.078296,-475.077352,-475.125549,9
55591,CC(=O)NC(=O)NC=N,7.5939,71.58,-0.2459,-0.0221,0.2238,0.122528,33.578,-471.26158,-471.251595,-471.250651,-471.298183,9
55592,CC(=O)NC(=O)NC=O,8.05,66.75,-0.2547,-0.0363,0.2184,0.110114,32.502,-491.161716,-491.151937,-491.150993,-491.198195,9
55593,CC(=O)NC(=O)OC=N,2.8181,67.81,-0.2675,-0.0323,0.2352,0.110445,31.925,-491.152085,-491.142509,-491.141565,-491.188028,9
55594,C(C=O)C(=O)NC(=N)N,1.5252,70.75,-0.2369,-0.043,0.1939,0.123133,33.417,-471.256409,-471.246935,-471.245991,-471.292251,9
55595,C(=N)NC(=O)NC(=N)N,5.0474,73.23,-0.2276,-0.0164,0.2112,0.125021,33.756,-467.429646,-467.420171,-467.419227,-467.464913,9
55596,C(=O)NC(=O)NC(=N)N,2.8745,68.74,-0.2381,-0.0282,0.2099,0.112836,32.448,-487.334152,-487.324944,-487.324,-487.369281,9
55597,NC(=N)NC(=O)OC=N,1.8254,69.4,-0.2386,-0.0221,0.2165,0.112713,32.305,-487.317451,-487.308316,-487.307372,-487.352184,9
55598,C(C(=O)N)C(=N)NC=O,5.0093,68.71,-0.248,-0.0187,0.2293,0.124716,32.412,-471.277098,-471.267945,-471.267001,-471.311933,9
55599,C(C=O)C(=O)CC(=O)N,5.3788,67.39,-0.2469,-0.0376,0.2094,0.120841,33.679,-475.081118,-475.071136,-475.070192,-475.118244,9
55600,C(C(=O)N)C(=O)NC=N,2.3972,71.9,-0.2525,-0.0351,0.2175,0.124656,32.607,-471.279895,-471.270693,-471.269749,-471.315202,9
55601,C(C(=O)N)C(=O)NC=O,2.5508,65.72,-0.2553,-0.0489,0.2064,0.111712,31.813,-491.166242,-491.157061,-491.156117,-491.201866,9
55602,NC(=O)CC(=O)OC=N,3.68,66.72,-0.257,-0.0414,0.2156,0.111144,31.913,-491.148598,-491.139314,-491.13837,-491.184542,9
55603,C(C=O)C(=N)NC(=O)N,4.8362,70.1,-0.2472,-0.0275,0.2196,0.123537,33.327,-471.259952,-471.250418,-471.249474,-471.295812,9
55604,C(=O)NC(=N)NC(=O)N,4.5956,67.29,-0.2458,-0.0298,0.216,0.113161,32.13,-487.332632,-487.323583,-487.322639,-487.367552,9
55605,C(C=O)C(=O)NC(=O)N,4.7559,65.58,-0.2543,-0.0381,0.2162,0.110528,32.625,-491.151741,-491.142179,-491.141235,-491.188374,9
55606,C(=N)NC(=O)NC(=O)N,6.5359,66.7,-0.2489,-0.0223,0.2266,0.113647,31.875,-487.346367,-487.337394,-487.33645,-487.381016,9
55607,C(=O)NC(=O)NC(=O)N,7.8857,62.9,-0.2593,-0.028,0.2313,0.10008,31.853,-507.225173,-507.215882,-507.214938,-507.260574,9
55608,NC(=O)NC(=O)OC=N,3.5265,63.98,-0.2717,-0.0184,0.2533,0.10029,31.416,-507.215316,-507.206159,-507.205215,-507.250491,9
55609,[O-]C(=O)CC(=[NH2+])NC=N,1.8089,72.61,-0.1869,0.0089,0.1958,0.121714,35.682,-471.265985,-471.255249,-471.254305,-471.304879,9
55610,CC(=[NH2+])N[C-](C#N)C#N,11.1762,86.37,-0.1848,-0.0488,0.136,0.111769,33.983,-412.993011,-412.98339,-412.982446,-413.027763,9
55611,CC(=N)OC(C#C)C#C,1.5009,79.08,-0.2628,0.0065,0.2692,0.119798,35.417,-400.676016,-400.666017,-400.665072,-400.712008,9
55612,CC(=N)OC(C#C)C#N,4.3642,74.01,-0.2815,-0.0136,0.2679,0.109442,33.34,-416.780902,-416.771275,-416.770331,-416.816568,9
55613,CC(=O)CC(C#C)C#C,2.6055,80.35,-0.2502,-0.0192,0.231,0.130668,36.563,-384.638569,-384.628232,-384.627288,-384.67481,9
55614,CC(=O)CC(C#C)C#N,4.9801,75.52,-0.2657,-0.0324,0.2333,0.120383,34.45,-400.745241,-400.735266,-400.734322,-400.781304,9
55615,CC(=O)NC(C#C)C#C,3.2507,78.73,-0.2524,0.0154,0.2678,0.119905,35.941,-400.704017,-400.693657,-400.692713,-400.741337,9
55616,CC(=O)OC(C#C)C#C,1.5834,74.94,-0.2711,-0.0017,0.2694,0.107355,34.491,-420.580889,-420.570885,-420.569941,-420.617893,9
55617,CC(=O)OC(C#C)C#N,3.6693,69.91,-0.293,-0.0229,0.2701,0.096947,32.444,-436.684391,-436.674764,-436.67382,-436.720878,9
55618,NC(=[NH2+])C[C-](C#N)C#N,8.3465,82.02,-0.1865,-0.05,0.1365,0.112749,33.588,-412.996653,-412.987291,-412.986347,-413.031252,9
55619,NC(=[NH2+])N[C-](C#N)C#N,12.6543,74.9,-0.1827,-0.0271,0.1557,0.100566,33.774,-429.054052,-429.044454,-429.04351,-429.089318,9
55620,NC(=[NH2+])O[C-](C#N)C#N,12.3358,71.14,-0.194,-0.028,0.166,0.086999,32.764,-448.918162,-448.908668,-448.907724,-448.953423,9
55621,C#CC(CC(=O)N)C#C,3.5011,76.69,-0.2516,0.0179,0.2696,0.120762,36.059,-400.710002,-400.699919,-400.698974,-400.745885,9
55622,NC(=O)CC(C#C)C#N,4.9011,71.87,-0.267,0.0032,0.2702,0.110497,33.919,-416.816824,-416.807149,-416.806205,-416.852417,9
55623,C#CC(C#C)NC(=O)N,3.4759,74.46,-0.2564,0.0167,0.2731,0.109832,35.348,-416.765485,-416.755701,-416.754757,-416.800915,9
55624,NC(=O)NC(C#C)C#N,5.3148,69.5,-0.2732,-0.0036,0.2697,0.099365,33.391,-432.870815,-432.861356,-432.860412,-432.906045,9
55625,C#CC(C#C)OC(=O)N,2.3494,70.84,-0.2702,0.0013,0.2714,0.097117,34.171,-436.645595,-436.63595,-436.635005,-436.681254,9
55626,NC(=O)OC(C#C)C#N,4.1658,65.84,-0.2911,-0.0195,0.2716,0.086612,32.187,-452.749741,-452.740394,-452.73945,-452.785225,9
55627,CC(=N)OC(C)(C)C#C,1.0753,82.89,-0.2575,0.0274,0.2849,0.166446,39.292,-403.129146,-403.118451,-403.117507,-403.1645,9
55628,CC(=N)OC(C)(C)C#N,3.9961,77.56,-0.2785,0.0116,0.29,0.156076,37.282,-419.236341,-419.225973,-419.225028,-419.271554,9
55629,CC(=O)CC(C)(C)C#C,2.1709,85.04,-0.2461,-0.0175,0.2286,0.177358,40.27,-387.087227,-387.076095,-387.075151,-387.124581,9
55630,CC(=O)CC(C)(C)C#N,3.2101,79.68,-0.2619,-0.0309,0.231,0.167194,38.164,-403.196281,-403.185525,-403.184581,-403.232889,9
55631,CC(=O)CC(C)(O)C#C,3.5412,77.26,-0.2541,-0.0273,0.2268,0.154356,38.178,-423.018484,-423.008066,-423.007121,-423.05406,9
55632,CC(=O)CC(C)(O)C#N,5.1652,72.43,-0.2735,-0.0417,0.2318,0.143919,36.152,-439.126212,-439.116104,-439.115159,-439.161665,9
55633,CC(=O)NC(C)(C)C#C,2.988,82.28,-0.2434,0.0273,0.2707,0.166705,39.708,-403.156661,-403.145614,-403.14467,-403.194174,9
55634,CC(=O)NC(C)(C)C#N,1.8304,76.96,-0.2594,0.0104,0.2697,0.156291,37.768,-419.263149,-419.252426,-419.251482,-419.299681,9
55635,CC(=O)OC(C)(C)C#C,1.4034,78.42,-0.2654,0.0121,0.2774,0.154039,38.388,-423.035503,-423.024833,-423.023889,-423.071228,9
55636,CC(=O)OC(C)(C)C#N,2.3716,73.21,-0.2837,-0.0047,0.279,0.143659,36.381,-439.141672,-439.131336,-439.130392,-439.177216,9
55637,CC(C)(CC(=O)N)C#C,3.2742,81.4,-0.2492,0.024,0.2732,0.167034,40.008,-403.159051,-403.147952,-403.147008,-403.196964,9
55638,CC(C)(CC(=O)N)C#N,4.2168,76.07,-0.2642,0.0101,0.2743,0.156996,37.839,-419.26832,-419.257697,-419.256753,-419.305279,9
55639,CC(C)(C#C)NC(=O)N,3.0984,78.3,-0.2485,0.0403,0.2889,0.156648,39.084,-419.218023,-419.207585,-419.206641,-419.252824,9
55640,CC(C)(C#N)NC(=O)N,2.6691,73.07,-0.2652,0.0214,0.2866,0.146267,37.093,-435.325006,-435.314895,-435.313951,-435.359646,9
55641,CC(C)(C#C)OC(=O)N,1.96,74.58,-0.2657,0.0352,0.3009,0.143852,37.979,-439.100257,-439.089984,-439.08904,-439.134995,9
55642,CC(C)(C#N)OC(=O)N,2.9464,69.4,-0.2828,0.0171,0.3,0.133338,36.09,-455.207016,-455.196976,-455.196032,-455.241739,9
55643,CC(N)(CC(N)=O)C#N,4.5079,73.4,-0.2493,0.0114,0.2607,0.147155,36.345,-435.314608,-435.304743,-435.303799,-435.349381,9
55644,CC([NH3+])(CC([O-])=O)C#C,5.9192,74.56,-0.2511,0.0158,0.267,0.145718,35.983,-439.090453,-439.080854,-439.07991,-439.124661,9
55645,CC(O)(CC(N)=O)C#C,4.7566,73.84,-0.2558,0.0142,0.27,0.144461,37.573,-439.091538,-439.081425,-439.080481,-439.126509,9
55646,CC(O)(CC(N)=O)C#N,5.6075,69.0,-0.2766,-0.001,0.2756,0.134169,35.416,-455.199649,-455.189928,-455.188984,-455.234433,9
55647,CC(=N)OC(C)(C)C=O,3.208,76.92,-0.2534,-0.0278,0.2256,0.166259,38.2,-440.312053,-440.301225,-440.300281,-440.348657,9
55648,CC(=O)CC(C)(C)C=O,0.5351,79.3,-0.2464,-0.0235,0.2228,0.17729,39.007,-424.268623,-424.257526,-424.256582,-424.306191,9
55649,CC(=O)CC(C)(O)C=O,2.8495,72.56,-0.2466,-0.0328,0.2138,0.154547,36.878,-460.202533,-460.192232,-460.191288,-460.238037,9
55650,CC(=O)NC(C)(C)C=O,2.8953,76.92,-0.2501,-0.0384,0.2116,0.166437,38.685,-440.334997,-440.32391,-440.322966,-440.371964,9
55651,CC(=O)OC(C)(C)C=O,2.0739,72.52,-0.2598,-0.0349,0.2249,0.153813,37.337,-460.217735,-460.206931,-460.205987,-460.254547,9
55652,CC(C)(CC(=O)N)C=O,1.6938,75.76,-0.2474,-0.0187,0.2287,0.167177,38.656,-440.340582,-440.32966,-440.328716,-440.377825,9
55653,CC(C)(C=O)NC(=O)N,3.4738,73.0,-0.2547,-0.034,0.2207,0.156509,37.881,-456.397022,-456.386564,-456.38562,-456.432511,9
55654,CC(C)(C=O)OC(=O)N,3.0166,68.85,-0.2579,-0.0317,0.2261,0.143627,36.939,-476.282535,-476.272133,-476.271189,-476.31824,9
55655,CC(O)(CC(N)=O)C=O,3.3766,68.87,-0.2412,-0.0262,0.2149,0.144634,36.181,-476.275453,-476.265441,-476.264497,-476.311005,9
55656,CC(=N)OC(C=O)C#C,1.7107,73.88,-0.252,-0.0306,0.2214,0.119828,34.182,-437.859851,-437.849969,-437.849025,-437.895595,9
55657,CC(=N)OC(C=O)C#N,4.2193,68.35,-0.2931,-0.0657,0.2275,0.108856,32.483,-453.955885,-453.9462,-453.945256,-453.991794,9
55658,CC(=O)CC(C=O)C#C,5.001,76.84,-0.2457,-0.0305,0.2152,0.130536,35.494,-421.819373,-421.809064,-421.80812,-421.855751,9
55659,CC(=O)CC(C=O)C#N,2.8721,70.95,-0.2728,-0.0532,0.2196,0.120376,33.146,-437.928442,-437.918571,-437.917627,-437.965077,9
55660,CC(=O)NC(C=O)C#C,1.7873,73.38,-0.2551,-0.0447,0.2104,0.120035,34.563,-437.888729,-437.878499,-437.877555,-437.926464,9
55661,CC(=O)OC(C=O)C#C,2.3882,69.52,-0.2637,-0.0394,0.2243,0.107422,33.279,-457.764269,-457.754438,-457.753494,-457.800263,9
55662,CC(=O)OC(C=O)C#N,4.9611,64.7,-0.2908,-0.0608,0.23,0.096674,31.45,-473.865175,-473.855531,-473.854587,-473.90186,9
55663,NC(=O)CC(C=O)C#C,6.0908,73.38,-0.2404,-0.0157,0.2246,0.120584,35.06,-437.891154,-437.881074,-437.88013,-437.927112,9
55664,NC(=O)CC(C=O)C#N,3.7098,67.25,-0.2733,-0.0504,0.2229,0.110293,32.772,-454.000173,-453.990485,-453.989541,-454.036446,9
55665,NC(=O)NC(C=O)C#C,2.0871,69.34,-0.2581,-0.0424,0.2157,0.110178,33.792,-453.951103,-453.941568,-453.940624,-453.986494,9
55666,NC(=O)NC(C=O)C#N,6.1217,64.73,-0.2761,-0.0509,0.2251,0.099292,32.216,-470.052978,-470.043593,-470.042649,-470.088357,9
55667,NC(=O)OC(C=O)C#C,2.0755,65.6,-0.2597,-0.0362,0.2235,0.097278,32.805,-473.828896,-473.819454,-473.81851,-473.864212,9
55668,NC(=O)OC(C=O)C#N,5.6822,60.72,-0.2865,-0.0569,0.2296,0.086429,31.12,-489.930909,-489.9216,-489.920655,-489.966605,9
55669,CC(=O)CC(C=O)C=O,3.2981,71.16,-0.2594,-0.0459,0.2135,0.130461,34.05,-459.001425,-458.991175,-458.99023,-459.039026,9
55670,CC(=O)CN(C=N)C=O,1.6445,72.49,-0.2493,-0.0386,0.2106,0.133947,33.379,-455.188954,-455.179312,-455.178368,-455.224692,9
55671,CC(=O)CN(C=O)C=O,7.47,68.33,-0.2529,-0.0445,0.2084,0.120339,32.881,-475.074298,-475.064421,-475.063477,-475.110748,9
55672,C(C(C=O)C=O)C(=O)N,4.4024,67.38,-0.2559,-0.0419,0.214,0.120426,33.644,-475.073049,-475.063044,-475.062099,-475.110308,9
55673,C(C(=O)N)N(C=N)C=N,2.1636,74.32,-0.2334,-0.024,0.2094,0.137212,33.044,-451.365408,-451.356199,-451.355255,-451.400234,9
55674,C(C(=O)N)N(C=N)C=O,3.2834,69.33,-0.2468,-0.039,0.2078,0.124776,32.078,-471.26493,-471.255906,-471.254962,-471.299613,9
55675,C(C(=O)N)N(C=O)C=O,8.6145,64.7,-0.2492,-0.0326,0.2167,0.110191,32.563,-491.145381,-491.135666,-491.134722,-491.18153,9
55676,[O-]C(=O)CN(C=N)C=[NH2+],4.6928,70.61,-0.2482,-0.0401,0.2081,0.12503,30.892,-471.246288,-471.237637,-471.236693,-471.280374,9
55677,CC(=N)OC1(C)CCC1,2.3986,83.09,-0.2548,0.036,0.2908,0.192701,36.944,-404.357078,-404.347265,-404.34632,-404.391634,9
55678,CC(=N)OC1(C)COC1,2.8539,76.03,-0.244,0.024,0.268,0.168993,35.07,-440.278286,-440.268668,-440.267724,-440.312961,9
55679,CC(=O)CC1(CCC1)C,2.4154,85.71,-0.2397,-0.0104,0.2294,0.203287,37.996,-388.310812,-388.300528,-388.299584,-388.346587,9
55680,CC(=O)CC1(C)CCO1,3.3136,78.87,-0.2369,-0.0104,0.2264,0.179836,36.164,-424.238501,-424.228522,-424.227578,-424.274211,9
55681,CC(=O)CC1(COC1)C,3.4897,78.4,-0.2416,-0.0187,0.2229,0.179652,36.051,-424.230919,-424.220836,-424.219892,-424.266889,9
55682,CC(=O)CC1(CCC1)O,2.5834,78.79,-0.2344,-0.0068,0.2276,0.180142,36.616,-424.241066,-424.231248,-424.230304,-424.275984,9
55683,CC(=O)CC1(COC1)O,3.4328,71.52,-0.2473,-0.0338,0.2135,0.15665,34.148,-460.16268,-460.153247,-460.152303,-460.197825,9
55684,CC(=O)NC1(CCC1)C,3.3385,83.07,-0.2358,0.0369,0.2726,0.192638,37.518,-404.383227,-404.372971,-404.372027,-404.419289,9
55685,CC(=O)NC1(COC1)C,3.6985,75.69,-0.247,0.0262,0.2732,0.168819,35.704,-440.300984,-440.290875,-440.289931,-440.337228,9
55686,CC(=O)OC1(CCC1)C,1.7365,78.99,-0.2598,0.0192,0.279,0.180307,36.036,-424.266312,-424.256505,-424.255561,-424.301324,9
55687,CC(=O)OC1(COC1)C,2.3565,71.67,-0.2523,0.0077,0.2601,0.156489,34.217,-460.183254,-460.173623,-460.172679,-460.218378,9
55688,CC1(CCC1)CC(=O)N,3.3321,82.27,-0.2395,0.0308,0.2703,0.193519,37.428,-404.382099,-404.372031,-404.371087,-404.417488,9
55689,CC1(CC(N)=O)CCO1,3.9162,75.15,-0.2349,0.0333,0.2682,0.170288,35.173,-440.31402,-440.304568,-440.303624,-440.34872,9
55690,CC1(COC1)CC(=O)N,4.6652,74.94,-0.2381,0.0237,0.2618,0.169499,35.714,-440.302681,-440.292733,-440.291789,-440.338489,9
55691,CC1(CC([O-])=O)CC[NH2+]1,6.2311,74.94,-0.2461,0.0266,0.2728,0.171218,33.601,-440.311588,-440.302589,-440.301645,-440.34591,9
55692,CC1(CC([O-])=O)C[NH2+]C1,5.4257,74.35,-0.253,0.0193,0.2723,0.171588,34.399,-440.329282,-440.320133,-440.319189,-440.363137,9
55693,CC1(CCC1)NC(=O)N,3.3203,79.16,-0.2396,0.0574,0.297,0.182659,36.777,-420.444537,-420.434909,-420.433965,-420.478872,9
55694,CC1(CCC1)OC(=O)N,2.2436,75.31,-0.2602,0.0582,0.3185,0.170073,35.626,-440.330813,-440.321406,-440.320462,-440.364881,9
55695,CC1(COC1)NC(=O)N,3.9235,71.81,-0.2478,0.047,0.2948,0.158802,34.96,-456.362607,-456.353121,-456.352177,-456.397262,9
55696,CC1(COC1)OC(=O)N,3.0374,68.01,-0.2492,0.0485,0.2977,0.146263,33.823,-476.248098,-476.23885,-476.237906,-476.282313,9
55697,C1CC(C1)(CC(=O)N)O,4.1086,74.88,-0.2336,0.0355,0.269,0.170501,35.63,-440.315024,-440.305678,-440.304733,-440.349707,9
55698,C1C(CO1)(CC(=O)N)O,4.6261,68.13,-0.2449,0.0082,0.2531,0.146773,33.509,-476.236209,-476.227069,-476.226125,-476.270949,9
55699,[NH3+]C1(CC([O-])=O)CCC1,6.28,74.78,-0.2455,0.028,0.2735,0.171781,33.736,-440.315969,-440.307201,-440.306257,-440.349627,9
55700,NC1(CC([O-])=O)C[NH2+]C1,13.7959,75.58,-0.1658,-0.0066,0.1592,0.160601,33.561,-456.294492,-456.285624,-456.28468,-456.328902,9
55701,[NH3+]C1(CC([O-])=O)COC1,5.7708,67.72,-0.2542,0.0173,0.2715,0.147779,32.016,-476.231802,-476.2231,-476.222156,-476.266011,9
55702,OC1(CC([O-])=O)C[NH2+]C1,11.2129,70.41,-0.2111,0.0048,0.2158,0.147141,31.336,-476.190432,-476.182187,-476.181243,-476.223749,9
55703,CC(=N)OC1(CC1)C#C,1.4417,79.68,-0.2424,0.0277,0.2701,0.144347,35.342,-401.905743,-401.896155,-401.895211,-401.940383,9
55704,CC(=N)OC1(CC1)C#N,4.6622,74.5,-0.2774,0.0119,0.2893,0.134109,33.2,-418.012659,-418.003439,-418.002495,-418.047134,9
55705,CC(=O)CC1(CC1)C#C,2.1714,82.04,-0.2366,-0.0133,0.2233,0.155797,36.196,-385.866229,-385.856356,-385.855412,-385.901677,9
55706,CC(=O)CC1(CC1)C#N,2.804,76.61,-0.2523,-0.0269,0.2254,0.145674,33.971,-401.973853,-401.96436,-401.963416,-402.009053,9
55707,CC(=O)CC1(CN1)C#C,3.6895,78.9,-0.2386,-0.0309,0.2077,0.144562,35.138,-401.905418,-401.895728,-401.894784,-401.940874,9
55708,CC(=O)CC1(CN1)C#N,5.1599,73.45,-0.261,-0.0445,0.2165,0.134273,33.058,-418.012362,-418.003031,-418.002087,-418.047426,9
55709,CC(=O)CC1(CO1)C#C,2.455,74.54,-0.244,-0.0155,0.2285,0.131461,34.555,-421.786204,-421.776533,-421.775589,-421.821653,9
55710,CC(=O)CC1(CO1)C#N,4.2002,69.59,-0.2582,-0.0298,0.2284,0.121002,32.591,-437.889139,-437.87981,-437.878866,-437.924381,9
55711,CC(=O)NC1(CC1)C#C,3.2196,79.37,-0.2423,0.0226,0.2649,0.144687,35.722,-401.933423,-401.923543,-401.922599,-401.969139,9
55712,CC(=O)NC1(CC1)C#N,5.0652,74.05,-0.259,0.0062,0.2651,0.134468,33.572,-418.040408,-418.030908,-418.029964,-418.075865,9
55713,CC(=O)OC1(CC1)C#C,1.778,75.38,-0.2491,0.0117,0.2608,0.131881,34.477,-421.811016,-421.801408,-421.800464,-421.846234,9
55714,CC(=O)OC1(CC1)C#N,4.7504,70.25,-0.2832,-0.005,0.2782,0.121601,32.366,-437.91647,-437.90723,-437.906286,-437.951448,9
55715,C#CC1(CC1)CC(=O)N,3.1141,78.52,-0.2378,0.026,0.2638,0.145994,35.393,-401.9396,-401.930123,-401.929179,-401.974629,9
55716,C1CC1(CC(=O)N)C#N,1.6972,72.96,-0.2523,0.0118,0.2641,0.135825,33.26,-418.047313,-418.038173,-418.037229,-418.08212,9
55717,NC(=O)CC1(CN1)C#C,3.0515,74.81,-0.2452,0.016,0.2613,0.134888,34.265,-417.977633,-417.968374,-417.96743,-418.012363,9
55718,NC(=O)CC1(CN1)C#N,6.3125,69.97,-0.2583,-0.0033,0.255,0.124441,32.458,-434.085687,-434.076664,-434.07572,-434.120124,9
55719,NC(=O)CC1(CO1)C#C,3.1308,70.96,-0.2432,0.009,0.2522,0.121815,33.79,-437.860517,-437.851294,-437.85035,-437.895137,9
55720,NC(=O)CC1(CO1)C#N,5.0347,66.05,-0.2574,-0.0123,0.2452,0.111266,31.917,-453.963313,-453.954345,-453.9534,-453.997979,9
55721,C#CC1(CC1)NC(=O)N,3.4707,75.49,-0.2439,0.0395,0.2834,0.134668,35.018,-417.99552,-417.986194,-417.98525,-418.029906,9
55722,C1CC1(C#N)NC(=O)N,4.6663,70.35,-0.2625,0.0189,0.2814,0.124073,33.246,-434.102647,-434.0935,-434.092556,-434.137236,9
55723,C#CC1(CC1)OC(=O)N,2.2295,71.59,-0.2467,0.0332,0.2799,0.121784,33.998,-437.875444,-437.866279,-437.865334,-437.909633,9
55724,C1CC1(C#N)OC(=O)N,4.8921,66.46,-0.2825,0.0147,0.2972,0.11148,31.91,-453.981374,-453.97255,-453.971606,-454.015421,9
55725,CC(=N)OC1(CC1)C=O,2.561,74.52,-0.2458,-0.0156,0.2302,0.144718,33.959,-439.090167,-439.08076,-439.079815,-439.124753,9
55726,CC(=O)CC1(CC1)C=O,2.9682,77.0,-0.2402,-0.022,0.2181,0.156112,34.792,-423.051903,-423.042206,-423.041262,-423.087535,9
55727,CC(=O)CC1(CN1)C=O,2.5199,73.13,-0.2514,-0.0345,0.2169,0.144996,33.786,-439.09064,-439.081174,-439.08023,-439.12568,9
55728,CC(=O)CC1(CO1)C=O,3.9855,69.85,-0.254,-0.0308,0.2232,0.131385,33.463,-458.969829,-458.960186,-458.959242,-459.005321,9
55729,CC(=O)NC1(CC1)C=O,4.8005,73.82,-0.2443,-0.0246,0.2197,0.144779,34.52,-439.118733,-439.108845,-439.107901,-439.155097,9
55730,CC(=O)OC1(CC1)C=O,3.2856,70.32,-0.2571,-0.024,0.2331,0.132322,33.085,-458.99526,-458.985891,-458.984947,-459.030058,9
55731,C1CC1(CC(=O)N)C=O,6.1094,73.4,-0.2397,-0.009,0.2307,0.14561,34.594,-439.121735,-439.112027,-439.111083,-439.157235,9
55732,NC(=O)CC1(CN1)C=O,2.0749,69.38,-0.2496,-0.0405,0.2091,0.135598,32.719,-455.165428,-455.156487,-455.155543,-455.199541,9
55733,NC(=O)CC1(CO1)C=O,4.6378,66.28,-0.2517,-0.0258,0.2259,0.121187,33.144,-475.040687,-475.031202,-475.030258,-475.075943,9
55734,C1CC1(C=O)NC(=O)N,4.9781,69.94,-0.2426,-0.0232,0.2194,0.134395,34.174,-455.180505,-455.170986,-455.170042,-455.215961,9
55735,C1CC1(C=O)OC(=O)N,2.8162,66.62,-0.2541,-0.0214,0.2328,0.122275,32.505,-475.059957,-475.051029,-475.050085,-475.093968,9
55736,CC(=N)OC12CC(C1)C2,1.223,80.96,-0.2568,0.03,0.2868,0.171165,32.423,-403.114184,-403.105726,-403.104782,-403.147736,9
55737,CC(=N)OC12CN(C1)C2,2.9301,77.2,-0.2389,0.0237,0.2626,0.159588,31.583,-419.140605,-419.132229,-419.131285,-419.174225,9
55738,CC(=O)CC12CC(C1)C2,2.493,83.51,-0.242,-0.0103,0.2317,0.181641,33.54,-387.067577,-387.058645,-387.057701,-387.102518,9
55739,CC(=O)CC12CC(C1)O2,2.3611,76.3,-0.2403,-0.0125,0.2278,0.157297,32.457,-422.981692,-422.972999,-422.972055,-423.0161,9
55740,CC(=O)CC12CN(C1)C2,3.9012,79.51,-0.2233,-0.0172,0.2061,0.170038,32.722,-403.091079,-403.082231,-403.081287,-403.126136,9
55741,CC(=O)NC12CC(C1)C2,3.3024,80.89,-0.2412,0.0312,0.2723,0.170925,33.134,-403.138757,-403.129808,-403.128864,-403.173843,9
55742,CC(=O)NC12CN(C1)C2,4.0703,76.95,-0.2357,0.0236,0.2592,0.159235,32.318,-419.163326,-419.154425,-419.153481,-419.198787,9
55743,CC(=O)OC12CC(C1)C2,1.5644,76.57,-0.2662,0.0136,0.2799,0.158699,31.574,-423.019486,-423.011032,-423.010088,-423.053418,9
55744,CC(=O)OC12CN(C1)C2,2.4424,72.87,-0.2468,0.0072,0.254,0.147107,30.741,-439.045231,-439.036859,-439.035915,-439.079232,9
55745,NC(=O)CC12CC(C1)C2,3.4617,79.91,-0.2444,0.0325,0.2769,0.171245,33.315,-403.138883,-403.12998,-403.129036,-403.174389,9
55746,NC(=O)CC12CC(C1)O2,3.6642,72.7,-0.2395,0.0362,0.2757,0.147631,31.612,-439.057378,-439.049193,-439.048248,-439.090656,9
55747,NC(=O)CC12CN(C1)C2,5.0541,75.97,-0.2214,0.0264,0.2478,0.15955,32.515,-419.162742,-419.153797,-419.152852,-419.199501,9
55748,NC(=O)NC12CC(C1)C2,3.366,76.92,-0.2414,0.0548,0.2962,0.160959,32.375,-419.200416,-419.192106,-419.191162,-419.233808,9
55749,NC(=O)NC12CN(C1)C2,4.4677,73.16,-0.2367,0.0483,0.285,0.149385,31.519,-435.225219,-435.217002,-435.216058,-435.258705,9
55750,NC(=O)OC12CC(C1)C2,2.1817,72.8,-0.2657,0.0544,0.3202,0.148462,31.189,-439.084122,-439.07604,-439.075095,-439.117204,9
55751,NC(=O)OC12CN(C1)C2,3.4461,69.16,-0.2455,0.0491,0.2945,0.136835,30.4,-455.110185,-455.102147,-455.101203,-455.143405,9
55752,[O-]C(=O)CC12CC(C1)[NH2+]2,5.993,72.75,-0.2528,0.0257,0.2785,0.149098,29.487,-439.059398,-439.051822,-439.050878,-439.091897,9
55753,CC(=N)OC12CC1CC2,1.4559,80.77,-0.2464,0.0314,0.2778,0.17019,33.552,-403.129441,-403.120486,-403.119542,-403.16365,9
55754,CC(=N)OC12CC1OC2,3.1275,73.34,-0.2344,0.0217,0.2561,0.146017,32.036,-439.040667,-439.031936,-439.030992,-439.074904,9
55755,CC(=O)CC12CC1CC2,2.6007,83.25,-0.231,-0.0087,0.2224,0.181298,34.447,-387.086014,-387.076708,-387.075764,-387.121352,9
55756,CC(=O)CC12CC1CO2,2.8581,76.46,-0.2326,-0.0098,0.2228,0.157179,32.955,-423.003903,-422.994881,-422.993937,-423.038894,9
55757,CC(=O)CC12CC1OC2,3.6974,75.64,-0.2289,-0.016,0.2128,0.156884,33.022,-423.00073,-422.991643,-422.990699,-423.035744,9
55758,CC(=O)CC12CCC1N2,2.1212,79.82,-0.2333,-0.0084,0.2249,0.170187,33.472,-403.13158,-403.122526,-403.121582,-403.16634,9
55759,CC(=O)CC12CCC1O2,2.4939,76.11,-0.2385,-0.0137,0.2248,0.157033,33.059,-423.012577,-423.003521,-423.002576,-423.047595,9
55760,CC(=O)CC12CN1CC2,1.7189,79.19,-0.2352,-0.0159,0.2193,0.169699,33.538,-403.124483,-403.115325,-403.114381,-403.159902,9
55761,CC(=O)NC12CC1CC2,3.4756,80.98,-0.2333,0.0326,0.2659,0.170366,33.968,-403.156152,-403.14689,-403.145946,-403.191574,9
55762,CC(=O)NC12CC1OC2,3.4479,73.22,-0.2299,0.023,0.2529,0.146067,32.514,-439.068036,-439.058949,-439.058005,-439.10402,9
55763,CC(=O)OC12CC1CC2,1.8316,76.36,-0.2535,0.0148,0.2683,0.157753,32.686,-423.034384,-423.025423,-423.024478,-423.069145,9
55764,CC(=O)OC12CC1OC2,2.5565,69.08,-0.2422,0.0044,0.2466,0.13355,31.176,-458.944863,-458.93613,-458.935186,-458.97966,9
55765,NC(=O)CC12CC1CC2,3.5958,79.22,-0.2323,0.0372,0.2695,0.170947,34.204,-403.158963,-403.149813,-403.148869,-403.193789,9
55766,NC(=O)CC12CC1CO2,3.7893,72.61,-0.2341,0.0377,0.2718,0.14742,32.254,-439.078897,-439.070306,-439.069362,-439.113044,9
55767,NC(=O)CC12CC1OC2,2.8158,71.76,-0.2344,0.0287,0.2632,0.14686,32.622,-439.071323,-439.062489,-439.061545,-439.105901,9
55768,NC(=O)CC12CCC1N2,3.6823,75.88,-0.2331,0.0341,0.2672,0.160385,32.73,-419.205936,-419.197281,-419.196337,-419.240105,9
55769,NC(=O)CC12CCC1O2,3.2053,72.21,-0.2389,0.03,0.269,0.147148,32.458,-439.087235,-439.078551,-439.077607,-439.121574,9
55770,NC(=O)NC12CC1CC2,3.7347,77.13,-0.2311,0.0545,0.2856,0.160076,33.598,-419.217612,-419.208765,-419.20782,-419.251771,9
55771,NC(=O)NC12CC1OC2,3.9382,69.42,-0.227,0.0475,0.2746,0.135841,32.122,-455.129731,-455.121116,-455.120172,-455.163723,9
55772,NC(=O)OC12CC1CC2,2.4832,72.53,-0.252,0.0553,0.3074,0.147653,32.238,-439.098708,-439.090174,-439.08923,-439.13242,9
55773,NC(=O)OC12CC1OC2,3.4512,65.21,-0.2392,0.0464,0.2856,0.123366,30.799,-475.009511,-475.001157,-475.000212,-475.043351,9
55774,[O-]C(=O)CC12CC1C[NH2+]2,5.5089,72.69,-0.2494,0.0226,0.272,0.14898,30.345,-439.079629,-439.071679,-439.070735,-439.112721,9
55775,[O-]C(=O)CC12CC1[NH2+]C2,5.4307,72.14,-0.2537,0.0191,0.2727,0.148852,31.284,-439.109753,-439.101523,-439.100578,-439.142883,9
55776,CC(=O)CC1=CCCC1,2.4468,85.75,-0.2249,-0.017,0.2079,0.181944,34.431,-387.133829,-387.12432,-387.123376,-387.169589,9
55777,CC(=O)CC1=CCOC1,3.586,78.91,-0.2277,-0.0254,0.2024,0.15763,32.88,-423.049506,-423.040109,-423.039165,-423.085524,9
55778,CC(=O)CC1=NCCO1,3.6218,73.78,-0.2445,-0.0108,0.2337,0.146742,31.801,-439.126372,-439.117143,-439.116199,-439.162362,9
55779,CC(=O)NC1=CCCC1,3.0028,86.21,-0.2053,0.0067,0.2121,0.171249,33.828,-403.207667,-403.19816,-403.197216,-403.246384,9
55780,CC(=O)NC1=CCOC1,3.3511,77.38,-0.2151,-0.0015,0.2135,0.146843,32.377,-439.12335,-439.11399,-439.113046,-439.160204,9
55781,CC(=O)NC1=NCCN1,1.2729,76.87,-0.208,-0.0049,0.2032,0.149265,31.759,-435.327533,-435.318637,-435.317692,-435.362477,9
55782,CC(=O)NC1=NCCO1,4.2266,72.7,-0.2355,-0.0007,0.2348,0.136008,31.139,-455.196251,-455.187101,-455.186156,-455.232161,9
55783,C1CC=C(C1)CC(=O)N,3.6847,82.04,-0.2293,0.0155,0.2448,0.171804,34.03,-403.206799,-403.197531,-403.196587,-403.241883,9
55784,C1C=C(CO1)CC(=O)N,3.2115,75.19,-0.235,0.0039,0.2389,0.147471,32.503,-439.122474,-439.113322,-439.112378,-439.157714,9
55785,C1COC(=N1)CC(=O)N,4.7994,70.46,-0.2398,0.0112,0.251,0.137021,30.773,-455.203268,-455.194523,-455.193578,-455.239114,9
55786,C1CC=C(C1)NC(=O)N,3.3527,81.95,-0.2011,0.026,0.2271,0.161258,33.286,-419.269242,-419.260353,-419.259408,-419.303481,9
55787,C1C=C(CO1)NC(=O)N,4.0259,73.33,-0.2105,0.018,0.2285,0.136706,31.936,-455.184762,-455.175919,-455.174975,-455.219057,9
55788,C1COC(=N1)NC(=O)N,4.2953,68.7,-0.2316,0.0209,0.2525,0.12594,30.552,-471.258382,-471.249736,-471.248792,-471.293093,9
55789,[O-]C(=O)CC1=CC[NH2+]C1,5.0224,75.13,-0.2252,-0.004,0.2212,0.148498,31.288,-439.119944,-439.111359,-439.110415,-439.154368,9
55790,[O-]C(=O)CC1=[NH+]CCN1,2.3833,71.75,-0.1825,0.0419,0.2244,0.13476,33.526,-455.204167,-455.194151,-455.193207,-455.242235,9
55791,CC(=N)OC1C2CC1C2,1.2416,81.13,-0.2565,0.0327,0.2892,0.171499,31.962,-403.110179,-403.101755,-403.10081,-403.143951,9
55792,CC(=N)OC1C2CC1O2,1.926,73.35,-0.2531,0.0241,0.2771,0.146563,31.015,-439.017263,-439.008947,-439.008003,-439.050933,9
55793,CC(=O)CC1C2CC1C2,2.472,83.59,-0.2418,-0.0081,0.2337,0.181885,33.164,-387.06076,-387.051873,-387.050929,-387.09586,9
55794,CC(=O)CC1C2CC1O2,3.9333,75.89,-0.2333,-0.0161,0.2171,0.157266,32.146,-422.972005,-422.963253,-422.962309,-423.006936,9
55795,CC(=O)CC1C2CN1C2,1.8878,80.05,-0.2278,-0.014,0.2138,0.170258,32.383,-403.085292,-403.076473,-403.075529,-403.120704,9
55796,CC(=O)CN1C2CC1C2,3.0156,80.69,-0.2259,-0.0074,0.2185,0.169615,32.688,-403.085515,-403.076727,-403.075783,-403.12048,9
55797,CC(=O)NC1C2CC1C2,3.4438,82.45,-0.2402,0.0343,0.2745,0.171337,32.622,-403.133389,-403.124502,-403.123558,-403.170006,9
55798,CC(=O)NC1C2CC1O2,4.4685,74.67,-0.2469,0.0244,0.2713,0.146484,31.673,-439.043057,-439.03429,-439.033345,-439.078659,9
55799,CC(=O)OC1C2CC1C2,1.7958,76.74,-0.2664,0.0164,0.2828,0.158921,31.156,-423.015064,-423.006583,-423.005638,-423.049653,9
55800,CC(=O)OC1C2CC1O2,2.8983,69.13,-0.2487,0.0067,0.2555,0.134098,30.188,-458.924272,-458.915881,-458.914937,-458.958823,9
55801,NC(=O)CC1C2CC1C2,3.3599,79.96,-0.2435,0.0348,0.2783,0.171792,32.793,-403.131639,-403.122874,-403.12193,-403.167389,9
55802,NC(=O)CC1C2CC1O2,4.6812,72.55,-0.231,0.0265,0.2575,0.147119,31.779,-439.043559,-439.034884,-439.03394,-439.078687,9
55803,NC(=O)CC1C2CN1C2,4.2643,76.88,-0.2342,0.0409,0.2751,0.161391,31.059,-419.160963,-419.152974,-419.15203,-419.194194,9
55804,NC(=O)CN1C2CC1C2,3.9727,77.26,-0.2279,0.042,0.2699,0.159992,31.916,-419.161914,-419.153585,-419.152641,-419.195745,9
55805,NC(=O)NC1C2CC1C2,3.5185,78.12,-0.2371,0.058,0.2951,0.161209,32.1,-419.194779,-419.186437,-419.185492,-419.228939,9
55806,NC(=O)NC1C2CC1O2,4.8241,70.51,-0.2457,0.0502,0.2959,0.136308,31.153,-455.104782,-455.09652,-455.095576,-455.138859,9
55807,NC(=O)OC1C2CC1C2,2.3063,72.9,-0.266,0.0567,0.3227,0.14882,30.711,-439.0794,-439.071348,-439.070404,-439.112902,9
55808,NC(=O)OC1C2CC1O2,3.7479,65.28,-0.2453,0.048,0.2933,0.123917,29.782,-474.988899,-474.980886,-474.979942,-475.02262,9
55809,[O-]C(=O)CC1C2CC1[NH2+]2,4.1112,71.47,-0.2474,0.0157,0.2631,0.149469,30.079,-439.116388,-439.108552,-439.107608,-439.149187,9
55810,[O-]C(=O)CC1C2C[NH+]1C2,6.1995,72.98,-0.2533,0.0245,0.2778,0.149432,28.953,-439.04087,-439.033393,-439.032448,-439.073476,9
55811,[O-]C(=O)C[NH+]1C2CC1C2,5.924,73.48,-0.2453,0.0261,0.2714,0.148299,29.509,-439.043336,-439.035591,-439.034647,-439.076774,9
55812,CC(=N)OC1C2CCC12,1.149,80.33,-0.2467,0.0337,0.2804,0.170844,32.933,-403.127763,-403.118891,-403.117946,-403.162294,9
55813,CC(=N)OC1C2COC12,3.1776,72.65,-0.2432,0.0324,0.2757,0.146725,31.267,-439.037416,-439.028919,-439.027974,-439.071339,9
55814,CC(=O)CC1C2CCC12,2.9596,82.8,-0.2342,-0.0063,0.2278,0.181989,33.885,-387.080625,-387.071525,-387.07058,-387.115544,9
55815,CC(=O)CC1C2CCN12,3.093,79.1,-0.2336,-0.0115,0.2221,0.170284,33.069,-403.117611,-403.108699,-403.107755,-403.152107,9
55816,CC(=O)CC1C2COC12,2.3396,75.64,-0.238,-0.0087,0.2293,0.157351,32.493,-422.998842,-422.989863,-422.988918,-423.034011,9
55817,CC(=O)CN1C2CCC12,2.8989,79.58,-0.2355,-0.0082,0.2273,0.16951,33.257,-403.116693,-403.107657,-403.106712,-403.151923,9
55818,CC(=O)NC1C2CCC12,3.3666,79.66,-0.2355,0.0343,0.2698,0.170801,33.498,-403.152904,-403.143702,-403.142758,-403.188584,9
55819,CC(=O)NC1C2COC12,2.2499,73.89,-0.2339,0.0328,0.2667,0.14687,31.747,-439.068634,-439.059782,-439.058838,-439.103979,9
55820,CC(=O)OC1C2CCC12,1.9363,76.14,-0.2607,0.017,0.2777,0.158374,32.098,-423.032761,-423.023871,-423.022927,-423.068054,9
55821,CC(=O)OC1C2COC12,2.5445,68.47,-0.2411,0.0148,0.2559,0.134272,30.447,-458.944021,-458.935461,-458.934517,-458.978712,9
55822,NC(=O)CC1C2CCC12,4.0535,78.81,-0.2342,0.0395,0.2737,0.171525,33.672,-403.153607,-403.144651,-403.143707,-403.188365,9
55823,NC(=O)CC1C2COC12,3.9922,71.49,-0.2328,0.0364,0.2692,0.14859,31.157,-439.071745,-439.06358,-439.062636,-439.104973,9
55824,NC(=O)CN1C2CCC12,3.8566,76.16,-0.2323,0.0417,0.2739,0.159829,32.562,-419.192339,-419.183675,-419.18273,-419.226796,9
55825,NC(=O)NC1C2CCC12,3.5459,75.59,-0.2351,0.0553,0.2904,0.160402,33.175,-419.214123,-419.205254,-419.204309,-419.248708,9
55826,NC(=O)NC1C2COC12,2.4985,69.78,-0.2295,0.0559,0.2854,0.136684,31.207,-455.129901,-455.121562,-455.120618,-455.163817,9
55827,NC(=O)OC1C2CCC12,2.3315,72.16,-0.2562,0.0564,0.3126,0.148232,31.648,-439.096973,-439.088507,-439.087563,-439.131226,9
55828,NC(=O)OC1C2COC12,2.5616,64.66,-0.2384,0.0526,0.291,0.12414,29.96,-475.008221,-475.000077,-474.999133,-475.042104,9
55829,[O-]C(=O)CC1C2C[NH2+]C12,6.6906,71.38,-0.2352,0.0349,0.2702,0.149239,29.646,-439.067347,-439.059584,-439.05864,-439.100314,9
55830,CC(=N)OC1CC(=O)C1,3.8813,74.47,-0.2417,-0.0208,0.2209,0.145201,33.204,-439.105511,-439.096276,-439.095332,-439.140652,9
55831,CC(=O)CC1CC(=N)O1,1.7686,74.56,-0.2514,-0.0222,0.2292,0.145827,32.778,-439.109104,-439.099918,-439.098974,-439.144537,9
55832,CC(=O)CC1CC(=O)C1,4.2489,76.63,-0.2401,-0.0193,0.2207,0.15572,34.353,-423.060207,-423.050512,-423.049568,-423.096515,9
55833,CC(=O)CC1CC(=O)N1,5.0916,73.68,-0.2457,-0.0264,0.2193,0.145667,33.289,-439.1343,-439.124936,-439.123992,-439.169736,9
55834,CC(=O)CC1CC(=O)O1,3.0454,69.51,-0.255,-0.0256,0.2294,0.133785,31.767,-459.013823,-459.0048,-459.003856,-459.049245,9
55835,CC(=O)CN1CC(=O)C1,1.7391,73.87,-0.2413,-0.0346,0.2068,0.144169,33.208,-439.088456,-439.078995,-439.078051,-439.124293,9
55836,CC(=O)NC1CC(=O)C1,3.6536,75.37,-0.2422,-0.0275,0.2148,0.145157,33.778,-439.12912,-439.119445,-439.118501,-439.166858,9
55837,CC(=O)OC1CC(=O)C1,2.9503,70.07,-0.2492,-0.0279,0.2213,0.132655,32.383,-459.009587,-459.00031,-458.999365,-459.045458,9
55838,NC(=O)CC1CC(=N)O1,1.3937,71.03,-0.2485,0.0136,0.262,0.136048,32.085,-455.1831,-455.174331,-455.173387,-455.217674,9
55839,C1C(CC1=O)CC(=O)N,5.4464,72.96,-0.2369,-0.0146,0.2223,0.145379,34.115,-439.131635,-439.121953,-439.121009,-439.1684,9
55840,NC(=O)CC1CC(=O)N1,6.4131,70.2,-0.2423,0.016,0.2583,0.135637,32.853,-455.206256,-455.197096,-455.196152,-455.241424,9
55841,NC(=O)CC1CC(=O)O1,1.4086,65.98,-0.2516,-0.0051,0.2465,0.124014,31.088,-475.087815,-475.079208,-475.078264,-475.122298,9
55842,C1C(=O)CN1CC(=O)N,2.1558,70.3,-0.2421,-0.0353,0.2068,0.134588,32.456,-455.16391,-455.15494,-455.153996,-455.198606,9
55843,C1C(CC1=O)NC(=O)N,4.3547,70.92,-0.2391,-0.0247,0.2144,0.135044,33.225,-455.190552,-455.181449,-455.180505,-455.225817,9
55844,C1C(CC1=O)OC(=O)N,4.0803,66.2,-0.2461,-0.0249,0.2211,0.122478,31.994,-475.074137,-475.065257,-475.064313,-475.108982,9
55845,[O-]C(=O)CC1CC(=[NH2+])N1,8.269,71.59,-0.2429,0.008,0.2509,0.136402,31.947,-455.180729,-455.172124,-455.17118,-455.214383,9
55846,CC(=N)OC1CC1(C)C,2.0969,83.71,-0.2524,0.0326,0.2849,0.191427,38.43,-404.354569,-404.344122,-404.343178,-404.390068,9
55847,CC(=N)OC1CC1(C)O,2.0363,77.91,-0.2463,0.0314,0.2778,0.167475,37.471,-440.27885,-440.268531,-440.267586,-440.314665,9
55848,CC(=O)CC1CC1(C)C,2.781,87.53,-0.2343,-0.0067,0.2275,0.202449,39.44,-388.310052,-388.299175,-388.298231,-388.347173,9
55849,CC(=O)CC1CC1(C)O,4.0437,80.25,-0.2358,-0.0083,0.2275,0.178592,38.371,-424.23439,-424.223747,-424.222803,-424.27147,9
55850,CC(=O)CC1NC1(C)C,2.1379,83.84,-0.2345,-0.0079,0.2266,0.190634,38.848,-404.357947,-404.347087,-404.346142,-404.395039,9
55851,CC(=O)CC1OC1(C)C,3.2894,80.22,-0.2465,-0.013,0.2336,0.177773,38.218,-424.242099,-424.231314,-424.23037,-424.279137,9
55852,CC(=O)CN1CC1(C)C,2.9429,83.96,-0.2293,-0.0072,0.2221,0.190217,38.741,-404.346616,-404.335859,-404.334915,-404.383244,9
55853,CC(=O)NC1CC1(C)C,3.212,83.72,-0.2362,0.0322,0.2683,0.191443,38.994,-404.38243,-404.371547,-404.370603,-404.419419,9
55854,CC(=O)NC1CC1(C)O,4.0594,76.67,-0.2351,0.0311,0.2662,0.167912,37.783,-440.305099,-440.294663,-440.293718,-440.340968,9
55855,CC(=O)OC1CC1(C)C,1.6943,79.96,-0.2583,0.0161,0.2744,0.178901,37.637,-424.260908,-424.250348,-424.249404,-424.297598,9
55856,CC(=O)OC1CC1(C)O,3.1378,73.49,-0.258,0.0151,0.2731,0.155022,36.57,-460.183716,-460.173386,-460.172441,-460.220765,9
55857,CC1(C)CC1CC(N)=O,3.8393,83.51,-0.234,0.0385,0.2725,0.19222,39.136,-404.382972,-404.372292,-404.371348,-404.419351,9
55858,CC1(C)CC1NC(N)=O,3.3006,79.77,-0.2375,0.0546,0.2921,0.181524,38.221,-420.444227,-420.433976,-420.433032,-420.479484,9
55859,CC1(C)CC1OC(N)=O,2.1785,75.92,-0.2533,0.0556,0.3089,0.168758,37.189,-440.325161,-440.315019,-440.314075,-440.360808,9
55860,CC1(CN1CC(=O)N)C,3.8289,80.48,-0.2286,0.0421,0.2707,0.180466,38.053,-420.422546,-420.412188,-420.411244,-420.45835,9
55861,CC1(C)NC1CC(N)=O,4.2417,80.44,-0.2312,0.038,0.2692,0.181717,37.572,-420.431873,-420.421765,-420.42082,-420.467236,9
55862,CC1(C)[NH2+]C1CC([O-])=O,6.2614,76.45,-0.2483,0.0271,0.2755,0.169838,35.357,-440.313073,-440.303516,-440.302572,-440.347949,9
55863,CC1(C)OC1CC(N)=O,3.74,76.59,-0.2385,0.0319,0.2704,0.168664,37.14,-440.316751,-440.306601,-440.305657,-440.352337,9
55864,CC1([NH3+])CC1CC([O-])=O,5.7571,75.52,-0.2421,0.0208,0.2628,0.169881,36.413,-440.304049,-440.294342,-440.293398,-440.338819,9
55865,CC1(O)CC1CC(N)=O,4.4879,76.33,-0.2354,0.0371,0.2725,0.168338,38.071,-440.307624,-440.297192,-440.296248,-440.34384,9
55866,CC1(O)CC1NC(N)=O,4.2767,72.76,-0.2356,0.0546,0.2901,0.15783,37.077,-456.36706,-456.357146,-456.356202,-456.401893,9
55867,CC1(O)CC1OC(N)=O,3.338,69.16,-0.2519,0.0548,0.3067,0.144926,36.093,-476.247783,-476.237909,-476.236965,-476.283537,9
55868,CC(=N)OC1CC1C#C,2.1613,79.15,-0.2459,0.0293,0.2752,0.144927,34.779,-401.906435,-401.896928,-401.895983,-401.941311,9
55869,CC(=N)OC1CC1C#N,4.6625,74.23,-0.2762,0.0146,0.2908,0.134635,32.657,-418.012976,-418.003837,-418.002893,-418.047739,9
55870,CC(=O)CC1CC1C#C,1.8154,82.43,-0.2424,-0.0102,0.2322,0.155603,36.0,-385.868394,-385.858333,-385.857388,-385.904941,9
55871,CC(=O)CC1CC1C#N,1.8759,77.12,-0.2554,-0.0204,0.235,0.145463,33.792,-401.97678,-401.967114,-401.96617,-402.01308,9
55872,CC(=O)CC1NC1C#C,1.7892,79.07,-0.2431,-0.0111,0.232,0.144323,35.048,-401.90791,-401.898034,-401.89709,-401.944236,9
55873,CC(=O)CC1NC1C#N,2.4417,73.85,-0.2565,-0.0217,0.2348,0.13403,32.96,-418.014484,-418.004975,-418.004031,-418.050564,9
55874,CC(=O)CC1OC1C#C,3.3175,75.31,-0.2513,-0.0163,0.2349,0.131464,34.283,-421.788642,-421.77887,-421.777926,-421.824952,9
55875,CC(=O)CC1OC1C#N,2.1901,70.21,-0.2633,-0.0276,0.2358,0.121091,32.255,-437.89302,-437.883601,-437.882657,-437.929085,9
55876,CC(=O)CN1CC1C#C,2.4224,79.84,-0.2372,-0.0124,0.2248,0.143881,34.928,-401.897548,-401.887741,-401.886796,-401.933575,9
55877,CC(=O)CN1CC1C#N,1.7004,74.53,-0.2551,-0.0241,0.231,0.133526,32.86,-418.004032,-417.994623,-417.993679,-418.039348,9
55878,CC(=O)NC1CC1C#C,2.9503,81.11,-0.2394,0.0261,0.2655,0.145091,35.275,-401.937268,-401.927372,-401.926428,-401.973737,9
55879,CC(=O)NC1CC1C#N,1.5682,75.96,-0.2546,0.0113,0.2659,0.134783,33.191,-418.043822,-418.034265,-418.033321,-418.080576,9
55880,CC(=O)OC1CC1C#C,1.7839,75.21,-0.2469,0.0115,0.2584,0.132513,33.95,-421.813276,-421.80373,-421.802786,-421.848875,9
55881,CC(=O)OC1CC1C#N,3.7659,70.14,-0.2831,-0.0014,0.2817,0.122281,31.778,-437.920751,-437.911588,-437.910643,-437.956214,9
55882,NC(=O)CC1CC1C#C,3.837,79.14,-0.2377,0.0311,0.2688,0.145772,35.511,-401.938185,-401.928426,-401.927482,-401.973767,9
55883,NC(=O)CC1CC1C#N,2.1004,73.5,-0.2573,0.0217,0.279,0.135413,33.404,-418.048206,-418.038727,-418.037783,-418.084152,9
55884,NC(=O)CC1NC1C#C,3.8118,76.0,-0.2359,0.0185,0.2544,0.135206,33.931,-417.980935,-417.971722,-417.970777,-418.0158,9
55885,NC(=O)CC1NC1C#N,1.9988,70.26,-0.2581,0.0123,0.2704,0.124079,32.501,-434.086201,-434.07693,-434.075986,-434.121838,9
55886,NC(=O)CC1OC1C#C,3.1278,72.11,-0.2432,0.0024,0.2456,0.12224,33.298,-437.862403,-437.853236,-437.852292,-437.897326,9
55887,NC(=O)CC1OC1C#N,2.0143,66.63,-0.2643,-0.0066,0.2577,0.111173,31.774,-453.964927,-453.955761,-453.954816,-454.000423,9
55888,NC(=O)CN1CC1C#C,3.3982,76.33,-0.2359,0.0219,0.2578,0.134209,34.228,-417.972805,-417.963407,-417.962463,-418.007874,9
55889,NC(=O)CN1CC1C#N,5.462,71.09,-0.2508,-0.0004,0.2504,0.123861,32.198,-434.077307,-434.068261,-434.067317,-434.112172,9
55890,NC(=O)NC1CC1C#C,2.9956,76.92,-0.2364,0.0356,0.272,0.134958,34.687,-417.998693,-417.989322,-417.988378,-418.033889,9
55891,NC(=O)NC1CC1C#N,1.403,71.59,-0.2488,0.0201,0.2689,0.124266,33.001,-434.105716,-434.096467,-434.095523,-434.141411,9
55892,NC(=O)OC1CC1C#C,2.1635,71.51,-0.2436,0.0421,0.2857,0.122342,33.502,-437.877597,-437.868442,-437.867498,-437.912486,9
55893,NC(=O)OC1CC1C#N,2.9071,66.52,-0.2777,0.0231,0.3009,0.112133,31.303,-453.985624,-453.976853,-453.975909,-454.02048,9
55894,CC(=N)OC1CC1C=O,3.8596,74.77,-0.2536,-0.0272,0.2264,0.145075,33.573,-439.086598,-439.077164,-439.07622,-439.121844,9
55895,CC(=O)CC1CC1C=O,2.6081,78.19,-0.249,-0.0213,0.2277,0.155909,34.695,-423.046985,-423.037067,-423.036123,-423.083492,9
55896,CC(=O)CC1CN1C=O,5.2308,74.81,-0.2488,-0.0233,0.2255,0.144589,33.588,-439.101369,-439.091583,-439.090639,-439.137728,9
55897,CC(=O)CC1NC1C=O,1.8492,74.45,-0.2505,-0.03,0.2205,0.144461,33.918,-439.087661,-439.077855,-439.076911,-439.12416,9
55898,CC(=O)CC1OC1C=O,2.7858,70.93,-0.2605,-0.0444,0.2161,0.131519,33.211,-458.966702,-458.957004,-458.95606,-459.00308,9
55899,CC(=O)CN1CC1C=O,2.194,75.71,-0.2456,-0.0415,0.2041,0.144008,33.798,-439.074656,-439.06493,-439.063986,-439.110783,9
55900,CC(=O)NC1CC1C=O,5.7524,74.75,-0.2427,-0.0182,0.2245,0.145114,34.154,-439.114401,-439.104499,-439.103554,-439.151705,9
55901,CC(=O)OC1CC1C=O,3.4635,71.52,-0.2515,-0.0244,0.2271,0.132692,32.734,-458.993186,-458.983698,-458.982753,-459.029446,9
55902,NC(=O)CC1CC1C=O,3.7748,74.59,-0.2476,-0.0188,0.2288,0.145847,34.301,-439.118212,-439.108485,-439.107541,-439.154378,9
55903,NC(=O)CC1CN1C=O,6.0732,71.12,-0.2472,0.0066,0.2537,0.13443,33.261,-455.172788,-455.163161,-455.162216,-455.20908,9
55904,NC(=O)CC1NC1C=O,3.562,70.89,-0.2462,-0.0426,0.2036,0.135167,32.965,-455.159163,-455.149903,-455.148958,-455.194584,9
55905,NC(=O)CC1OC1C=O,3.7009,67.36,-0.2606,-0.0434,0.2172,0.121469,32.796,-475.038404,-475.028883,-475.027939,-475.074513,9
55906,NC(=O)CN1CC1C=O,3.3899,72.19,-0.2451,-0.0419,0.2032,0.134292,33.114,-455.150076,-455.140757,-455.139813,-455.185324,9
55907,NC(=O)NC1CC1C=O,5.4641,70.82,-0.2408,-0.0159,0.2249,0.135257,33.355,-455.176589,-455.16733,-455.166386,-455.212052,9
55908,NC(=O)OC1CC1C=O,2.2545,67.64,-0.2512,-0.0216,0.2296,0.122412,32.357,-475.05755,-475.04837,-475.047426,-475.09338,9
55909,[O-]C(=O)CC1CN1C=[NH2+],7.9759,74.2,-0.2308,-0.0106,0.2202,0.13517,31.886,-455.123833,-455.115218,-455.114274,-455.157381,9
55910,CC(=N)OC1CC2CC12,1.0109,80.43,-0.2519,0.0349,0.2867,0.170814,33.019,-403.13276,-403.123918,-403.122974,-403.167041,9
55911,CC(=N)OC1CC2NC12,0.9551,77.24,-0.2298,0.0358,0.2656,0.159277,32.273,-419.168039,-419.159323,-419.158379,-419.202255,9
55912,CC(=N)OC1CC2OC12,1.2691,73.21,-0.2531,0.0299,0.2829,0.146394,31.536,-439.051374,-439.04274,-439.041796,-439.085596,9
55913,CC(=N)OC1CN2CC12,1.6146,76.41,-0.2483,0.0272,0.2755,0.159191,32.051,-419.164816,-419.156169,-419.155225,-419.198839,9
55914,CC(=O)CC1CC2CC12,2.3504,82.41,-0.2396,-0.0079,0.2317,0.18115,34.277,-387.084465,-387.07516,-387.074215,-387.119977,9
55915,CC(=O)CC1CC2CN12,3.4672,79.21,-0.2362,-0.0082,0.2281,0.170058,33.19,-403.120421,-403.11145,-403.110506,-403.155254,9
55916,CC(=O)CC1CC2NC12,2.475,79.2,-0.2282,-0.0043,0.2239,0.169795,33.467,-403.1245,-403.115367,-403.114423,-403.159732,9
55917,CC(=O)CC1CC2OC12,1.4173,75.19,-0.2441,-0.01,0.2341,0.156923,32.74,-423.008452,-422.999401,-422.998457,-423.043679,9
55918,CC(=O)CC1CN2CC12,3.6399,78.59,-0.2297,-0.015,0.2147,0.169706,33.266,-403.121384,-403.112247,-403.111303,-403.156695,9
55919,CC(=O)CC1OC2CC12,3.3464,75.85,-0.2386,-0.0095,0.2291,0.157522,32.558,-423.001606,-422.99281,-422.991866,-423.035985,9
55920,CC(=O)CN1CC2CC12,3.0166,79.67,-0.2192,-0.01,0.2091,0.169231,33.432,-403.11504,-403.105891,-403.104947,-403.150357,9
55921,CC(=O)NC1CC2CC12,3.4225,81.21,-0.2391,0.0362,0.2752,0.17077,33.587,-403.156873,-403.147615,-403.146671,-403.193496,9
55922,CC(=O)NC1CC2NC12,3.5287,78.0,-0.2338,0.0385,0.2724,0.15962,32.578,-419.197859,-419.188887,-419.187943,-419.233344,9
55923,CC(=O)NC1CC2OC12,2.0741,74.05,-0.2427,0.0316,0.2743,0.146627,31.915,-439.080312,-439.071378,-439.070434,-439.116192,9
55924,CC(=O)NC1CN2CC12,3.6834,77.37,-0.241,0.0277,0.2687,0.15921,32.627,-419.192686,-419.183591,-419.182646,-419.228973,9
55925,CC(=O)OC1CC2CC12,1.9051,75.99,-0.2608,0.0188,0.2796,0.158305,32.186,-423.03763,-423.02875,-423.027806,-423.072632,9
55926,CC(=O)OC1CC2NC12,1.5598,72.48,-0.2345,0.0197,0.2542,0.146834,31.401,-439.073677,-439.064965,-439.064021,-439.108377,9
55927,CC(=O)OC1CC2OC12,0.9927,68.86,-0.2621,0.0132,0.2753,0.133866,30.701,-458.95592,-458.947245,-458.946301,-458.990913,9
55928,CC(=O)OC1CN2CC12,2.2161,72.07,-0.2465,0.0102,0.2566,0.14677,31.198,-439.07326,-439.064551,-439.063607,-439.108075,9
55929,NC(=O)CC1CC2CC12,3.145,78.84,-0.2421,0.0344,0.2766,0.171102,33.882,-403.155525,-403.146384,-403.14544,-403.190905,9
55930,NC(=O)CC1CC2NC12,2.584,75.45,-0.2273,0.0367,0.2641,0.159656,33.122,-419.195635,-419.186636,-419.185692,-419.231266,9
55931,NC(=O)CC1CC2OC12,1.871,71.46,-0.2461,0.0328,0.2789,0.14661,32.478,-439.079843,-439.07077,-439.069826,-439.115743,9
55932,NC(=O)CC1CN2CC12,4.7737,75.03,-0.2277,0.0283,0.2561,0.159404,33.006,-419.192739,-419.183615,-419.18267,-419.228333,9
55933,NC(=O)CC1OC2CC12,4.1299,72.14,-0.2362,0.0357,0.272,0.147805,31.715,-439.07636,-439.068011,-439.067067,-439.110092,9
55934,NC(=O)CN1CC2CC12,3.942,76.14,-0.223,0.0372,0.2603,0.159771,32.626,-419.190724,-419.18209,-419.181146,-419.224706,9
55935,NC(=O)NC1CC2CC12,3.4588,76.79,-0.2385,0.0591,0.2976,0.160587,33.051,-419.218279,-419.20954,-419.208596,-419.253181,9
55936,NC(=O)NC1CC2NC12,3.5217,73.61,-0.2318,0.0621,0.2939,0.149383,32.06,-435.259332,-435.250863,-435.249918,-435.293438,9
55937,NC(=O)NC1CC2OC12,1.9441,69.63,-0.2402,0.0554,0.2957,0.136452,31.391,-455.141897,-455.133496,-455.132552,-455.175965,9
55938,NC(=O)NC1CN2CC12,4.1718,73.16,-0.2398,0.0515,0.2913,0.149042,32.12,-435.254286,-435.245717,-435.244772,-435.288596,9
55939,NC(=O)OC1CC2CC12,2.2758,72.21,-0.2605,0.0578,0.3183,0.148195,31.721,-439.101934,-439.09349,-439.092545,-439.13593,9
55940,NC(=O)OC1CC2NC12,2.0302,69.03,-0.2347,0.0581,0.2928,0.136655,30.962,-455.137359,-455.12904,-455.128096,-455.171369,9
55941,NC(=O)OC1CC2OC12,1.2145,65.16,-0.2588,0.0542,0.3129,0.123618,30.367,-475.020533,-475.012188,-475.011244,-475.054975,9
55942,NC(=O)OC1CN2CC12,3.3894,68.44,-0.2427,0.0502,0.2929,0.136602,30.793,-455.137428,-455.129116,-455.128172,-455.171329,9
55943,[O-]C(=O)CC1CC2[NH2+]C12,16.2069,75.39,-0.152,-0.0191,0.133,0.147319,31.078,-438.998187,-438.989934,-438.98899,-439.032356,9
55944,[O-]C(=O)CC1C[NH+]2CC12,5.28,71.36,-0.2612,0.0175,0.2787,0.149639,29.681,-439.101011,-439.093059,-439.092115,-439.134241,9
55945,[O-]C(=O)CC1[NH2+]C2CC12,6.1636,71.93,-0.2459,0.0271,0.273,0.149195,29.986,-439.075353,-439.067586,-439.066642,-439.10812,9
55946,[O-]C(=O)C[NH+]1CC2CC12,5.5161,72.36,-0.2417,0.0208,0.2625,0.148165,30.256,-439.070926,-439.062905,-439.061961,-439.104395,9
55947,CC(=N)OC1CC=CC1,1.1509,81.57,-0.2376,0.0295,0.267,0.170948,33.244,-403.176313,-403.167252,-403.166308,-403.211185,9
55948,CC(=N)OC1CN=CO1,2.5143,70.33,-0.2569,0.0167,0.2736,0.136202,30.334,-455.172006,-455.163458,-455.162514,-455.20647,9
55949,CC(=O)CC1CC=CC1,2.4901,83.88,-0.2345,-0.0095,0.2249,0.181488,34.415,-387.129878,-387.120406,-387.119462,-387.165589,9
55950,CC(=O)CC1CN=CO1,1.6924,72.53,-0.2471,-0.0189,0.2283,0.147062,31.41,-439.121616,-439.112677,-439.111732,-439.157045,9
55951,CC(=O)CN1CC=CC1,2.9622,81.05,-0.2119,-0.0101,0.2018,0.169494,33.56,-403.160396,-403.150983,-403.150039,-403.196262,9
55952,CC(=O)NC1CC=CC1,3.4136,82.08,-0.2396,0.0182,0.2578,0.171102,33.66,-403.200355,-403.190994,-403.19005,-403.236812,9
55953,CC(=O)OC1CC=CC1,1.8096,77.15,-0.2448,0.0186,0.2634,0.158497,32.366,-423.081478,-423.072408,-423.071463,-423.117055,9
55954,CC(=O)OC1CN=CO1,1.5096,66.0,-0.2657,0.0004,0.2661,0.123782,29.461,-475.076434,-475.067928,-475.066984,-475.111199,9
55955,NC(=O)CC1CC=CC1,3.2452,79.99,-0.2351,0.0303,0.2654,0.171464,33.958,-403.200559,-403.191243,-403.190299,-403.236384,9
55956,NC(=O)CC1CN=CO1,2.4277,68.83,-0.2445,0.0089,0.2534,0.137219,30.782,-455.19493,-455.186369,-455.185425,-455.229697,9
55957,C1C=CCN1CC(=O)N,3.904,77.49,-0.2162,0.0135,0.2297,0.159905,32.837,-419.236114,-419.22721,-419.226266,-419.270564,9
55958,NC(=O)NC1CC=CC1,3.3352,77.55,-0.2402,0.0214,0.2616,0.161048,32.978,-419.261648,-419.252864,-419.251919,-419.296587,9
55959,NC(=O)OC1CC=CC1,2.2641,73.37,-0.2424,0.0261,0.2685,0.148355,31.925,-439.14577,-439.137144,-439.1362,-439.180183,9
55960,NC(=O)OC1CN=CO1,2.4339,62.25,-0.2638,0.015,0.2787,0.113557,29.11,-491.141923,-491.133745,-491.132801,-491.175891,9
55961,[O-]C(=O)CC1C[NH+]=CN1,7.8735,70.14,-0.2427,-0.0028,0.24,0.13824,29.439,-455.198721,-455.190728,-455.189783,-455.232019,9
55962,[O-]C(=O)C[NH+]1CC=CC1,5.3527,73.55,-0.2356,0.0022,0.2379,0.148441,30.42,-439.11627,-439.108015,-439.10707,-439.150076,9
55963,CC(=N)OC1CCC1=O,4.0455,74.39,-0.2443,-0.0405,0.2037,0.14531,33.136,-439.097903,-439.08858,-439.087636,-439.133313,9
55964,CC(=N)OC1CNC1=O,5.1018,70.86,-0.248,0.01,0.258,0.135199,32.091,-455.16724,-455.158188,-455.157243,-455.201796,9
55965,CC(=N)OC1COC1=N,2.937,71.81,-0.2657,0.0145,0.2802,0.135134,31.617,-455.14643,-455.137483,-455.136539,-455.181193,9
55966,CC(=N)OC1COC1=O,4.2961,66.32,-0.2691,-0.0175,0.2516,0.122987,30.659,-475.045093,-475.036344,-475.0354,-475.079592,9
55967,CC(=O)CC1CCC1=O,3.2226,76.7,-0.243,-0.0269,0.2161,0.156552,33.946,-423.059947,-423.05038,-423.049435,-423.096269,9
55968,CC(=O)CC1CNC1=O,4.3997,73.31,-0.2417,-0.0126,0.2291,0.146385,32.99,-439.12908,-439.11975,-439.118806,-439.16443,9
55969,CC(=O)CC1COC1=N,3.0112,73.49,-0.246,-0.0166,0.2294,0.146247,32.542,-439.104728,-439.095542,-439.094598,-439.14014,9
55970,CC(=O)CC1COC1=O,3.4762,68.58,-0.2535,-0.025,0.2285,0.134264,31.5,-459.008763,-458.99973,-458.998786,-459.044143,9
55971,CC(=O)CC1NCC1=O,1.2149,73.84,-0.2417,-0.0272,0.2145,0.144882,33.333,-439.099735,-439.090181,-439.089237,-439.135844,9
55972,CC(=O)CC1OCC1=O,2.4333,70.77,-0.2538,-0.0368,0.2171,0.132229,32.412,-458.977275,-458.967895,-458.966951,-459.013161,9
55973,CC(=O)CN1CCC1=O,3.7393,74.71,-0.2381,-0.0229,0.2152,0.145782,32.797,-439.128833,-439.119334,-439.11839,-439.165129,9
55974,CC(=O)NC1CCC1=O,2.6083,75.67,-0.2441,-0.027,0.2171,0.145813,33.453,-439.130176,-439.120625,-439.119681,-439.166365,9
55975,CC(=O)NC1CNC1=O,1.9734,70.86,-0.2526,0.0182,0.2708,0.135208,32.652,-455.198516,-455.189001,-455.188056,-455.234887,9
55976,CC(=O)NC1COC1=N,1.7375,71.29,-0.2557,0.0112,0.2669,0.135123,32.207,-455.174544,-455.16519,-455.164245,-455.210869,9
55977,CC(=O)NC1COC1=O,3.6722,67.33,-0.2664,-0.0056,0.2607,0.123252,31.135,-475.077731,-475.068655,-475.06771,-475.113391,9
55978,CC(=O)OC1CCC1=O,2.794,71.36,-0.2479,-0.0305,0.2174,0.13315,32.118,-459.006197,-458.996916,-458.995971,-459.042363,9
55979,CC(=O)OC1CNC1=O,3.6359,67.74,-0.2555,0.0042,0.2597,0.12263,31.308,-475.074185,-475.064972,-475.064027,-475.110812,9
55980,CC(=O)OC1COC1=N,2.4485,68.09,-0.2728,0.0003,0.2731,0.122582,30.802,-475.049697,-475.04071,-475.039766,-475.085883,9
55981,CC(=O)OC1COC1=O,3.6293,63.27,-0.2819,-0.0117,0.2702,0.11062,29.748,-494.953141,-494.944337,-494.943393,-494.988937,9
55982,NC(=O)CC1CCC1=O,3.9396,73.12,-0.2351,-0.0391,0.196,0.147098,32.909,-439.135233,-439.126256,-439.125312,-439.16997,9
55983,NC(=O)CC1CNC1=O,4.8489,69.72,-0.235,0.0143,0.2493,0.136907,31.858,-455.206149,-455.197441,-455.196497,-455.240244,9
55984,NC(=O)CC1COC1=N,3.385,70.06,-0.2374,0.0068,0.2442,0.136796,31.42,-455.181572,-455.173013,-455.172069,-455.215639,9
55985,NC(=O)CC1COC1=O,2.584,65.09,-0.2469,-0.0114,0.2354,0.124772,30.495,-475.084298,-475.075866,-475.074922,-475.118252,9
55986,NC(=O)CC1NCC1=O,4.7418,70.6,-0.2395,-0.0386,0.2008,0.135794,32.184,-455.170675,-455.161784,-455.16084,-455.205395,9
55987,NC(=O)CC1OCC1=O,3.912,67.02,-0.2451,-0.0459,0.1992,0.122959,31.443,-475.050451,-475.041648,-475.040703,-475.085104,9
55988,C1CN(C1=O)CC(=O)N,3.2111,70.61,-0.2361,0.0125,0.2485,0.136606,31.592,-455.202213,-455.193407,-455.192463,-455.236962,9
55989,NC(=O)NC1CCC1=O,2.9964,71.44,-0.2435,-0.0242,0.2194,0.135681,32.88,-455.19208,-455.183046,-455.182102,-455.226935,9
55990,NC(=O)NC1CNC1=O,2.8064,66.86,-0.2576,0.0236,0.2812,0.125174,31.993,-471.26034,-471.251407,-471.250463,-471.295137,9
55991,NC(=O)NC1COC1=N,2.5873,67.29,-0.2609,0.0153,0.2762,0.125057,31.573,-471.236411,-471.22762,-471.226676,-471.271376,9
55992,NC(=O)NC1COC1=O,4.6133,63.24,-0.2649,-0.0026,0.2624,0.112992,30.699,-491.139742,-491.131114,-491.13017,-491.174285,9
55993,NC(=O)OC1CCC1=O,2.318,67.36,-0.2455,-0.0273,0.2182,0.123096,31.635,-475.071018,-475.062187,-475.061243,-475.105938,9
55994,NC(=O)OC1CNC1=O,3.0006,63.63,-0.2539,0.0205,0.2745,0.112511,30.843,-491.139166,-491.130376,-491.129431,-491.174541,9
55995,NC(=O)OC1COC1=N,2.5588,64.17,-0.2706,0.0112,0.2818,0.112453,30.35,-491.114775,-491.106199,-491.105255,-491.149954,9
55996,NC(=O)OC1COC1=O,3.8569,59.31,-0.279,-0.0063,0.2727,0.10047,29.341,-511.018412,-511.010006,-511.009062,-511.053071,9
55997,[O-]C(=O)CC1CNC1=[NH2+],7.7867,70.84,-0.2428,0.0093,0.2521,0.136773,30.776,-455.181833,-455.173519,-455.172575,-455.215234,9
55998,[O-]C(=O)CN1CCC1=[NH2+],2.6084,67.55,-0.2403,0.0124,0.2527,0.137329,29.837,-455.168287,-455.160569,-455.159624,-455.200578,9
55999,CC(=N)OC1CCC=C1,1.2309,82.72,-0.2434,0.0186,0.262,0.171163,33.246,-403.176369,-403.167265,-403.166321,-403.211276,9
56000,CC(=N)OC1OCC=C1,2.0734,76.21,-0.2455,0.0066,0.2522,0.147086,31.647,-439.100189,-439.091394,-439.09045,-439.134956,9
56001,CC(=O)CC1CCC=C1,2.522,84.86,-0.2344,-0.0096,0.2248,0.181577,34.433,-387.130016,-387.120503,-387.119559,-387.165878,9
56002,CC(=O)CC1COC=N1,2.8157,73.01,-0.2401,-0.0111,0.229,0.147252,31.366,-439.120089,-439.111147,-439.110202,-439.155357,9
56003,CC(=O)CC1OCC=C1,3.5673,78.38,-0.2334,-0.009,0.2244,0.157807,32.725,-423.050296,-423.041178,-423.040234,-423.085376,9
56004,CC(=O)NC1CCC=C1,3.4557,83.64,-0.2339,0.0153,0.2492,0.171234,33.738,-403.201226,-403.191772,-403.190828,-403.237936,9
56005,CC(=O)OC1CCC=C1,2.189,78.15,-0.2523,0.0104,0.2627,0.158688,32.379,-423.08171,-423.072574,-423.071629,-423.117463,9
56006,CC(=O)OC1OCC=C1,3.2067,71.84,-0.2537,-0.0009,0.2528,0.134657,30.779,-459.005822,-458.997034,-458.99609,-459.041053,9
56007,NC(=O)CC1CCC=C1,3.4087,81.22,-0.2316,0.0323,0.2639,0.171324,34.159,-403.201295,-403.191886,-403.190941,-403.237113,9
56008,NC(=O)CC1COC=N1,3.6547,69.49,-0.2353,0.0028,0.2381,0.137624,30.464,-455.19563,-455.187188,-455.186244,-455.229997,9
56009,NC(=O)CC1OCC=C1,4.3825,74.45,-0.2325,0.0037,0.2362,0.148144,31.877,-439.124816,-439.116156,-439.115212,-439.15919,9
56010,NC(=O)NC1CCC=C1,3.5261,79.4,-0.2359,0.0178,0.2537,0.161073,33.19,-419.262491,-419.25358,-419.252635,-419.297273,9
56011,NC(=O)OC1CCC=C1,2.59,74.25,-0.2516,0.0135,0.2651,0.148583,31.926,-439.145799,-439.13712,-439.136175,-439.180213,9
56012,NC(=O)OC1OCC=C1,3.3468,67.96,-0.2545,0.0025,0.2571,0.124533,30.306,-475.070822,-475.06245,-475.061506,-475.10506,9
56013,[O-]C(=O)CC1CNC=[NH+]1,7.8735,70.14,-0.2427,-0.0028,0.24,0.13824,29.439,-455.198721,-455.190728,-455.189783,-455.232019,9
56014,[O-]C(=O)CC1[NH2+]CC=C1,6.4206,73.63,-0.244,-0.0016,0.2423,0.149727,30.103,-439.126116,-439.118079,-439.117135,-439.15946,9
56015,[O-]C(=O)CN1CC[NH+]=C1,2.4406,80.67,-0.1452,0.0001,0.1453,0.133299,33.819,-455.141398,-455.131415,-455.130471,-455.178921,9
56016,CC(=N)OC1CCCC1,2.4284,83.1,-0.2576,0.0367,0.2943,0.195024,34.734,-404.380941,-404.371552,-404.370607,-404.416237,9
56017,CC(=N)OC1CCCO1,2.1563,76.72,-0.2532,0.0337,0.2869,0.171316,33.066,-440.311199,-440.301978,-440.301034,-440.346739,9
56018,CC(=N)OC1CCOC1,2.454,76.35,-0.2452,0.0287,0.2739,0.171166,33.074,-440.302278,-440.293072,-440.292128,-440.337619,9
56019,CC(=O)CC1CCCC1,2.4201,85.83,-0.2414,-0.0079,0.2335,0.205372,36.021,-388.337158,-388.327071,-388.326127,-388.374577,9
56020,CC(=O)CC1CCCO1,3.4434,79.6,-0.2351,-0.0044,0.2307,0.18184,34.25,-424.2601,-424.250488,-424.249544,-424.296254,9
56021,CC(=O)CC1CCOC1,2.6775,78.45,-0.2446,-0.0118,0.2328,0.181784,34.151,-424.255915,-424.246216,-424.245272,-424.292828,9
56022,CC(=O)CC1COCO1,2.0934,72.04,-0.2409,-0.0112,0.2297,0.158286,32.364,-460.181042,-460.171816,-460.170872,-460.216651,9
56023,CC(=O)CC1OCCO1,3.1267,72.54,-0.2417,-0.011,0.2307,0.157945,32.558,-460.184642,-460.175266,-460.174322,-460.220671,9
56024,CC(=O)NC1CCCC1,3.4442,84.15,-0.2389,0.0394,0.2783,0.194922,35.412,-404.407821,-404.397741,-404.396797,-404.446327,9
56025,CC(=O)NC1CCOC1,2.3305,76.74,-0.2412,0.0353,0.2765,0.171346,33.452,-440.326421,-440.316887,-440.315942,-440.363087,9
56026,CC(=O)OC1CCCC1,1.9437,78.92,-0.2634,0.0205,0.2839,0.182462,33.933,-424.289152,-424.27959,-424.278645,-424.325955,9
56027,CC(=O)OC1CCCO1,3.1898,72.34,-0.2634,0.0173,0.2806,0.158896,32.201,-460.216756,-460.207525,-460.206581,-460.252875,9
56028,CC(=O)OC1CCOC1,2.3719,71.98,-0.2524,0.0122,0.2645,0.158655,32.226,-460.206847,-460.197605,-460.196661,-460.24284,9
56029,C1CCC(C1)CC(=O)N,3.2964,82.16,-0.2429,0.0356,0.2785,0.194881,35.796,-404.408654,-404.398454,-404.39751,-404.447159,9
56030,NC(=O)CC1CCCO1,4.5156,75.5,-0.232,0.039,0.2709,0.172367,33.286,-440.333731,-440.324673,-440.323729,-440.369114,9
56031,NC(=O)CC1CCOC1,3.3822,74.85,-0.2445,0.0302,0.2748,0.171645,33.827,-440.327237,-440.31775,-440.316806,-440.363687,9
56032,NC(=O)CC1COCO1,2.9291,68.24,-0.2407,0.0314,0.2721,0.148469,31.671,-476.25523,-476.246396,-476.245452,-476.29029,9
56033,C1COC(O1)CC(=O)N,4.8937,68.92,-0.2389,0.0345,0.2734,0.148156,31.86,-476.258541,-476.249589,-476.248644,-476.29406,9
56034,C1CCC(C1)NC(=O)N,3.41,79.69,-0.2376,0.0614,0.299,0.184755,34.814,-420.469077,-420.459536,-420.458592,-420.50604,9
56035,NC(=O)NC1CCOC1,2.8197,72.53,-0.2383,0.0572,0.2955,0.161342,32.745,-456.387755,-456.378816,-456.377871,-456.422847,9
56036,C1CCC(C1)OC(=O)N,2.3323,75.12,-0.2635,0.0591,0.3226,0.172321,33.464,-440.353374,-440.344244,-440.3433,-440.389349,9
56037,NC(=O)OC1CCCO1,3.6427,68.53,-0.2638,0.0586,0.3224,0.148651,31.832,-476.281536,-476.272679,-476.271734,-476.31666,9
56038,NC(=O)OC1CCOC1,3.2646,68.18,-0.2485,0.0528,0.3013,0.148432,31.84,-476.2713,-476.26243,-476.261486,-476.306415,9
56039,[O-]C(=O)CC1CCC[NH2+]1,6.3012,75.51,-0.2487,0.0275,0.2762,0.173723,31.634,-440.333873,-440.325394,-440.32445,-440.367795,9
56040,[O-]C(=O)CC1CC[NH2+]C1,6.6033,74.42,-0.2366,0.0363,0.2729,0.173636,31.253,-440.33025,-440.321944,-440.321,-440.364058,9
56041,[O-]C(=O)C[NH+]1CCCC1,5.4589,74.71,-0.2429,0.0215,0.2644,0.172894,31.813,-440.322724,-440.314045,-440.313101,-440.357406,9
56042,CC(=O)CN=C(C#N)N,3.8754,75.15,-0.2482,-0.0506,0.1977,0.122689,33.575,-434.0982,-434.088681,-434.087737,-434.133227,9
56043,NC(=[NH+]CC([O-])=O)C#C,7.2658,73.66,-0.2515,-0.0434,0.2081,0.110371,33.535,-453.950171,-453.940755,-453.939811,-453.98525,9
56044,C(C(=O)N)N=C(C#N)N,4.6939,71.26,-0.247,-0.041,0.2061,0.112852,32.795,-450.172257,-450.163104,-450.162159,-450.206801,9
56045,CC(=O)CN=C(C=O)N,2.3763,75.12,-0.2372,-0.0672,0.17,0.133843,33.988,-455.180924,-455.171339,-455.170395,-455.216035,9
56046,C(C(=O)N)N=C(C=O)N,3.6267,71.08,-0.2353,-0.0615,0.1739,0.123945,33.28,-471.254303,-471.245035,-471.244091,-471.289063,9
56047,CC(=O)CN=C1CCO1,1.9171,76.07,-0.2348,-0.0039,0.2308,0.145577,32.616,-439.097966,-439.088594,-439.087649,-439.133461,9
56048,C1COC1=NCC(=O)N,1.6594,72.36,-0.236,0.0252,0.2613,0.135495,32.24,-455.167855,-455.158656,-455.157712,-455.203174,9
56049,[O-]C(=O)C[NH+]=C1CCN1,7.7214,73.59,-0.2449,0.0099,0.2548,0.135919,31.251,-455.174462,-455.165592,-455.164648,-455.20971,9
56050,CC(=O)NC=NC1CC1,2.0068,84.54,-0.2345,-0.0138,0.2207,0.157956,34.499,-419.232355,-419.222564,-419.22162,-419.268687,9
56051,CC(=O)OC=NC1CC1,0.4373,82.06,-0.2494,-0.0175,0.2318,0.144975,33.496,-439.108914,-439.099315,-439.098371,-439.144823,9
56052,C1CC1N=CNC(=O)N,2.8081,80.43,-0.2307,0.0047,0.2354,0.147735,34.113,-435.295244,-435.28589,-435.284945,-435.330346,9
56053,C1CC1N=COC(=O)N,1.6918,77.63,-0.2438,0.0065,0.2503,0.134601,33.272,-455.175015,-455.165613,-455.164669,-455.210309,9
56054,[O-]C(=O)C[NH+]=CN1CC1,0.9814,83.07,-0.1423,0.0166,0.1589,0.130858,36.118,-455.111004,-455.100106,-455.099161,-455.149355,9
56055,CC(=O)NC=NCC#C,2.2065,80.97,-0.2483,-0.0137,0.2346,0.133115,34.976,-418.011484,-418.001354,-418.00041,-418.047955,9
56056,CC(=O)NC=NCC#N,5.5032,76.3,-0.2653,-0.028,0.2373,0.122775,32.936,-434.118106,-434.108342,-434.107398,-434.154328,9
56057,CC(=O)OC=NCC#C,0.6211,75.31,-0.2665,-0.02,0.2465,0.120186,33.968,-437.882621,-437.872664,-437.87172,-437.91891,9
56058,CC(=O)OC=NCC#N,3.7892,70.74,-0.2852,-0.0341,0.2511,0.109828,31.943,-453.988698,-453.979095,-453.978151,-454.024842,9
56059,C#CCN=CNC(=O)N,2.9927,77.03,-0.2435,0.005,0.2485,0.122853,34.603,-434.07439,-434.064673,-434.063729,-434.10979,9
56060,C(C#N)N=CNC(=O)N,4.0241,71.8,-0.2555,-0.0112,0.2443,0.112335,32.576,-450.170155,-450.160719,-450.159775,-450.205679,9
56061,C#CCN=COC(=O)N,1.9006,71.32,-0.2636,0.0041,0.2677,0.109781,33.761,-453.94894,-453.939144,-453.9382,-453.984713,9
56062,C(C#N)N=COC(=O)N,4.8907,66.8,-0.283,-0.0125,0.2704,0.099202,31.8,-470.055548,-470.045888,-470.044944,-470.092186,9
56063,CC(=O)CN=CNC=O,3.1656,77.91,-0.245,-0.0262,0.2188,0.133307,33.623,-455.190937,-455.181001,-455.180056,-455.22774,9
56064,CC(=O)CN=COC=O,5.3766,71.05,-0.2624,-0.0333,0.2291,0.120172,32.81,-475.05838,-475.04849,-475.047546,-475.095055,9
56065,CC(=O)NC=NCC=O,5.6993,76.88,-0.2404,-0.0256,0.2147,0.132294,34.118,-455.17896,-455.168657,-455.167713,-455.216554,9
56066,CC(=O)OC=NCC=O,3.2818,72.64,-0.2534,-0.0345,0.219,0.119781,32.933,-475.061813,-475.051788,-475.050844,-475.098939,9
56067,C(C(=O)N)N=CNC=O,2.6979,72.6,-0.238,-0.0208,0.2172,0.123226,33.193,-471.251277,-471.241555,-471.240611,-471.287761,9
56068,C(C(=O)N)N=COC=O,5.9519,68.66,-0.2611,-0.0231,0.238,0.110141,32.443,-491.126908,-491.117222,-491.116278,-491.163043,9
56069,C(C=O)N=CNC(=O)N,6.4963,72.83,-0.2374,-0.0185,0.2188,0.122207,33.546,-471.241312,-471.231481,-471.230536,-471.277917,9
56070,C(C=O)N=COC(=O)N,4.5137,68.5,-0.2497,-0.0259,0.2238,0.109132,32.792,-491.128729,-491.118639,-491.117695,-491.166484,9
56071,[O-]C(=O)CN=CNC=[NH2+],1.9463,91.35,-0.1528,-0.03,0.1228,0.11926,36.17,-471.200679,-471.189352,-471.188408,-471.241355,9
56072,CC(=N)OCC#CC#C,1.5708,90.39,-0.2472,-0.0249,0.2223,0.121162,34.508,-400.70123,-400.691306,-400.690362,-400.737303,9
56073,CC(=N)OCC#CC#N,2.8018,82.75,-0.285,-0.0613,0.2237,0.110778,32.284,-416.794605,-416.785098,-416.784154,-416.83033,9
56074,CC(=O)CCC#CC#C,2.4422,92.22,-0.2403,-0.0214,0.2189,0.131598,35.845,-384.664284,-384.653871,-384.652927,-384.701461,9
56075,CC(=O)CCC#CC#N,4.8922,85.09,-0.2653,-0.0395,0.2258,0.121471,33.51,-400.765072,-400.755066,-400.754122,-400.802108,9
56076,CC(=O)NCC#CC#C,3.1579,89.39,-0.2449,-0.0248,0.2201,0.121216,35.068,-400.728303,-400.718063,-400.717119,-400.765797,9
56077,CC(=O)NCC#CC#N,4.736,81.92,-0.2671,-0.0513,0.2158,0.111019,32.795,-416.827737,-416.817911,-416.816967,-416.86485,9
56078,CC(=O)OCC#CC#C,1.4548,85.65,-0.2532,-0.031,0.2222,0.108715,33.614,-420.605177,-420.595232,-420.594288,-420.64214,9
56079,CC(=O)OCC#CC#N,3.6699,78.27,-0.2894,-0.0588,0.2306,0.098431,31.406,-436.703846,-436.694272,-436.693328,-436.740737,9
56080,C#CC#CCCC(=O)N,3.5918,88.12,-0.2404,-0.01,0.2304,0.121278,35.594,-400.735558,-400.725141,-400.724197,-400.773187,9
56081,C(CC(=O)N)C#CC#N,5.8404,80.95,-0.2669,-0.0375,0.2294,0.111263,33.214,-416.836436,-416.826522,-416.825578,-416.873548,9
56082,C#CC#CCNC(=O)N,3.5147,84.53,-0.2447,-0.0218,0.2229,0.111232,34.386,-416.7897,-416.780061,-416.779117,-416.825532,9
56083,C(C#CC#N)NC(=O)N,4.9299,78.01,-0.2689,-0.0481,0.2208,0.100788,32.302,-432.889365,-432.880007,-432.879062,-432.925153,9
56084,C#CC#CCOC(=O)N,2.2162,81.29,-0.251,-0.0293,0.2217,0.098434,33.299,-436.669444,-436.659835,-436.658891,-436.705714,9
56085,C(C#CC#N)OC(=O)N,4.3529,73.96,-0.2888,-0.0568,0.2319,0.088053,31.156,-452.768482,-452.759161,-452.758217,-452.805683,9
56086,CC(=N)OCC#CC=O,4.5607,80.03,-0.2694,-0.0638,0.2056,0.120978,33.325,-437.867448,-437.857311,-437.856367,-437.904706,9
56087,CC(=O)CCC#CC=O,4.79,81.89,-0.2591,-0.0603,0.1988,0.131334,34.628,-421.830126,-421.819408,-421.818463,-421.869782,9
56088,CC(=O)NCC#CC=O,4.4574,79.55,-0.2606,-0.0667,0.1939,0.121089,33.845,-437.893935,-437.883496,-437.882552,-437.9325,9
56089,CC(=O)OCC#CC=O,3.3459,75.32,-0.2746,-0.0695,0.205,0.108457,32.499,-457.771013,-457.760831,-457.759887,-457.809205,9
56090,C(CC(=O)N)C#CC=O,5.7496,78.54,-0.2612,-0.0585,0.2026,0.121236,34.277,-437.901318,-437.890757,-437.889812,-437.940353,9
56091,C(C#CC=O)NC(=O)N,5.0077,75.58,-0.2628,-0.0641,0.1987,0.110826,33.349,-453.955436,-453.945459,-453.944515,-453.99271,9
56092,C(C#CC=O)OC(=O)N,4.3586,71.23,-0.273,-0.0677,0.2053,0.098147,32.2,-473.835441,-473.825565,-473.824621,-473.873282,9
56093,CC(=N)OCC(=O)C#C,1.9297,74.52,-0.2663,-0.06,0.2063,0.120304,34.007,-437.867351,-437.857361,-437.856417,-437.904161,9
56094,CC(=N)OCC(=O)C#N,1.5239,69.38,-0.2869,-0.1003,0.1866,0.109476,32.283,-453.960626,-453.950994,-453.95005,-453.996713,9
56095,CC(=O)CCC(=O)C#C,1.3026,76.98,-0.251,-0.0588,0.1921,0.130765,35.287,-421.830812,-421.820391,-421.819446,-421.868852,9
56096,CC(=O)CCC(=O)C#N,4.1951,71.65,-0.2647,-0.088,0.1767,0.120193,33.471,-437.930614,-437.920524,-437.91958,-437.968227,9
56097,CC(=O)CNC(=N)C#N,4.5049,74.31,-0.2535,-0.0406,0.2129,0.122028,33.674,-434.103139,-434.093109,-434.092164,-434.140697,9
56098,CC(=O)CNC(=O)C#C,2.5106,74.68,-0.2586,-0.033,0.2256,0.120338,34.446,-437.900302,-437.890134,-437.88919,-437.937763,9
56099,CC(=O)COC(=N)C#C,1.8699,75.07,-0.2516,-0.0325,0.2191,0.120006,34.156,-437.866964,-437.856914,-437.85597,-437.904478,9
56100,CC(=O)COC(=N)C#N,4.8274,69.73,-0.2653,-0.0595,0.2058,0.109486,32.264,-453.967081,-453.957344,-453.956399,-454.004651,9
56101,CC(=O)COC(=O)C#C,2.7302,70.21,-0.2579,-0.0438,0.2141,0.108142,33.018,-457.76925,-457.759542,-457.758598,-457.805283,9
56102,CC(=O)COC(=O)C#N,5.3213,65.22,-0.2745,-0.0753,0.1991,0.097114,31.391,-473.864697,-473.855014,-473.85407,-473.902707,9
56103,CC(=O)NCC(=O)C#C,1.9907,75.15,-0.2458,-0.0739,0.1719,0.120319,34.426,-437.899567,-437.889271,-437.888327,-437.938637,9
56104,CC(=O)NCC(=O)C#N,3.1727,69.82,-0.2643,-0.1014,0.1629,0.109663,32.68,-453.996836,-453.986888,-453.985944,-454.034645,9
56105,CC(=O)OCC(=O)C#C,2.7941,69.64,-0.2722,-0.0657,0.2065,0.108219,33.006,-457.773671,-457.763914,-457.76297,-457.809821,9
56106,CC(=O)OCC(=O)C#N,3.9139,64.27,-0.2929,-0.0953,0.1976,0.097447,31.29,-473.871913,-473.862421,-473.861477,-473.907979,9
56107,NC(=[NH2+])C[N-]C(=O)C#N,4.4953,69.13,-0.2656,-0.0485,0.217,0.11325,31.597,-450.145747,-450.137178,-450.136234,-450.179459,9
56108,C#CC(=O)CCC(=O)N,2.173,73.4,-0.2526,-0.0566,0.196,0.120819,34.836,-437.90206,-437.891919,-437.890974,-437.939093,9
56109,C(CC(=O)N)C(=O)C#N,5.4718,68.14,-0.2664,-0.0855,0.1809,0.110163,33.051,-454.002141,-453.992294,-453.99135,-454.038956,9
56110,C(C(=O)N)NC(=N)C#N,1.5398,70.75,-0.2459,-0.0597,0.1862,0.113154,32.636,-450.171924,-450.162695,-450.16175,-450.206922,9
56111,C#CC(=O)NCC(=O)N,3.4775,70.83,-0.2554,-0.022,0.2335,0.110169,34.13,-453.971666,-453.961679,-453.960735,-454.008584,9
56112,NC(=O)COC(=N)C#C,2.626,71.36,-0.2525,-0.0307,0.2217,0.109861,33.869,-453.936791,-453.926922,-453.925978,-453.973487,9
56113,NC(=O)COC(=N)C#N,5.8289,66.06,-0.2659,-0.0578,0.2082,0.099355,31.969,-470.037009,-470.027464,-470.026519,-470.073541,9
56114,C#CC(=O)OCC(=O)N,2.9824,66.34,-0.2595,-0.0426,0.2169,0.098283,32.448,-473.838963,-473.829638,-473.828694,-473.874421,9
56115,C(C(=O)N)OC(=O)C#N,6.9594,61.09,-0.277,-0.0682,0.2088,0.087517,30.817,-489.9379,-489.928782,-489.927838,-489.973295,9
56116,C#CC(=O)CNC(=O)N,1.8075,71.1,-0.2543,-0.0696,0.1848,0.110551,33.617,-453.961185,-453.951645,-453.9507,-453.996806,9
56117,C(C(=O)C#N)NC(=O)N,4.4076,65.76,-0.2713,-0.0968,0.1745,0.099766,31.956,-470.059145,-470.049859,-470.048915,-470.094718,9
56118,C#CC(=O)COC(=O)N,2.1704,65.8,-0.2688,-0.0632,0.2056,0.098157,32.463,-473.838222,-473.828897,-473.827953,-473.873552,9
56119,C(C(=O)C#N)OC(=O)N,4.4725,60.48,-0.2892,-0.0921,0.1971,0.08731,30.849,-489.93689,-489.927788,-489.926843,-489.972137,9
56120,[O-]C(=O)CNC(=[NH2+])C#C,7.2641,73.66,-0.2515,-0.0434,0.2081,0.110371,33.537,-453.950171,-453.940755,-453.939811,-453.985249,9
56121,CC(=N)OCC(=O)C=O,2.2924,68.8,-0.264,-0.107,0.157,0.119755,33.16,-475.029516,-475.019565,-475.018621,-475.066193,9
56122,CC(=O)CCC(=O)C=O,2.4749,70.96,-0.2546,-0.0968,0.1577,0.130854,34.196,-459.006157,-458.995855,-458.99491,-459.043965,9
56123,CC(=O)CNC(=N)C=O,3.3778,73.48,-0.2398,-0.0675,0.1723,0.132744,34.303,-455.177704,-455.167556,-455.166612,-455.214782,9
56124,CC(=O)CNC(=O)C=O,5.1153,69.15,-0.2489,-0.0714,0.1775,0.120208,33.396,-475.072351,-475.062232,-475.061288,-475.110018,9
56125,CC(=O)COC(=N)C=O,2.6651,68.47,-0.2605,-0.0802,0.1802,0.120233,32.967,-475.046271,-475.036317,-475.035373,-475.083813,9
56126,CC(=O)COC(=O)C=O,5.1372,64.11,-0.2667,-0.0856,0.1811,0.107984,32.117,-494.942795,-494.933056,-494.932112,-494.979347,9
56127,CC(=O)NCC(=O)C=O,0.9612,69.49,-0.2553,-0.109,0.1463,0.119931,33.551,-475.067562,-475.057248,-475.056304,-475.106858,9
56128,CC(=O)OCC(=O)C=O,2.3978,64.24,-0.2602,-0.1031,0.157,0.10733,32.326,-494.93845,-494.928374,-494.92743,-494.977568,9
56129,C(CC(=O)N)C(=O)C=O,4.2065,67.23,-0.25,-0.0928,0.1572,0.120448,33.921,-475.070937,-475.060762,-475.059817,-475.108442,9
56130,C(C(=O)N)NC(=N)C=O,1.8787,70.29,-0.2371,-0.0842,0.1528,0.12383,33.194,-471.247782,-471.238402,-471.237458,-471.282913,9
56131,C(C(=O)N)NC(=O)C=O,6.1775,65.42,-0.2457,-0.0682,0.1775,0.110161,33.011,-491.143971,-491.134125,-491.133181,-491.180717,9
56132,NC(=O)COC(=N)C=O,3.8379,64.78,-0.2613,-0.0783,0.183,0.109828,32.781,-491.11661,-491.106641,-491.105696,-491.154461,9
56133,C(C(=O)N)OC(=O)C=O,5.567,60.19,-0.2656,-0.0837,0.1819,0.098053,31.618,-511.012758,-511.003361,-511.002417,-511.0488,9
56134,C(C(=O)C=O)NC(=O)N,3.1004,64.76,-0.257,-0.1071,0.1499,0.11043,32.699,-491.135493,-491.125967,-491.125023,-491.171477,9
56135,C(C(=O)C=O)OC(=O)N,3.7381,59.54,-0.2544,-0.0999,0.1544,0.097689,31.652,-511.005144,-510.995747,-510.994803,-511.041073,9
56136,CC(=N)OCC(C)(C)O,2.5013,80.37,-0.2604,0.0336,0.294,0.19018,40.596,-441.505412,-441.494101,-441.493156,-441.54233,9
56137,CC(=O)CCC(C)(C)C,2.5289,89.72,-0.2413,-0.0066,0.2347,0.224426,42.773,-389.53112,-389.519239,-389.518295,-389.569796,9
56138,CC(=O)CCC(C)(C)O,3.0417,82.85,-0.2383,-0.0031,0.2353,0.200719,41.735,-425.461878,-425.450224,-425.44928,-425.499906,9
56139,CC(=O)COC(C)(C)C,3.4936,83.54,-0.2408,-0.006,0.2347,0.199863,41.504,-425.447851,-425.436131,-425.435187,-425.486157,9
56140,CC(=O)NCC(C)(C)C,3.3328,86.87,-0.2412,0.0355,0.2767,0.214213,42.018,-405.602503,-405.590816,-405.589872,-405.640538,9
56141,CC(=O)NCC(C)(C)O,3.1388,80.34,-0.2384,0.0386,0.277,0.190721,40.636,-441.533639,-441.522287,-441.521342,-441.571313,9
56142,CC(=O)OCC(C)(C)C,1.9747,83.04,-0.2661,0.0187,0.2848,0.201493,40.773,-425.483149,-425.471642,-425.470698,-425.520986,9
56143,CC(=O)OCC(C)(C)O,3.2623,75.9,-0.2686,0.0164,0.2851,0.177617,39.797,-461.410219,-461.398843,-461.397899,-461.448062,9
56144,CC(C)(C)CCC(=O)N,3.3514,86.24,-0.2429,0.0359,0.2788,0.214372,42.375,-405.601955,-405.590274,-405.58933,-405.639785,9
56145,CC(C)(C)CNC(=O)N,3.4517,82.92,-0.2434,0.0546,0.2979,0.204114,41.446,-421.663739,-421.652571,-421.651627,-421.70029,9
56146,CC(C)(C)COC(=O)N,2.4515,79.17,-0.2652,0.0578,0.3229,0.191439,40.298,-441.546915,-441.535852,-441.534908,-441.583758,9
56147,CC(C)(C)[NH2+]CC([O-])=O,5.4492,78.34,-0.2421,0.0236,0.2657,0.192108,38.927,-441.526099,-441.515645,-441.514701,-441.561788,9
56148,CC(C)(C)OCC(=O)N,3.8066,79.44,-0.2392,0.0417,0.2809,0.190329,40.893,-441.526272,-441.514916,-441.513971,-441.564336,9
56149,CC(C)([NH3+])CCC([O-])=O,6.952,78.95,-0.2357,0.0349,0.2706,0.193143,38.348,-441.534016,-441.523825,-441.52288,-441.569451,9
56150,CC(C)(CCC(=O)N)O,2.4465,79.32,-0.2445,0.0363,0.2808,0.191001,41.086,-441.533306,-441.52204,-441.521095,-441.570306,9
56151,CC(C)(CNC(=O)N)O,2.7202,76.45,-0.2398,0.0558,0.2957,0.180457,40.098,-457.594852,-457.583964,-457.58302,-457.631389,9
56152,CC(C)(COC(=O)N)O,2.6602,71.99,-0.2539,0.0441,0.298,0.168643,38.462,-477.478991,-477.468665,-477.467721,-477.514091,9
56153,CC(=N)OCC1(C)CC1,1.2835,84.56,-0.2577,0.0363,0.294,0.192391,37.603,-404.355382,-404.345042,-404.344098,-404.391529,9
56154,CC(=N)OCC1(C)CN1,1.1105,80.63,-0.2465,0.0257,0.2721,0.181122,36.664,-420.394713,-420.384576,-420.383632,-420.430461,9
56155,CC(=N)OCC1(C)CO1,1.6116,77.39,-0.2622,0.0315,0.2936,0.168226,36.006,-440.279565,-440.269438,-440.268493,-440.3157,9
56156,CC(=N)OCC1(O)CC1,2.2675,77.45,-0.2485,0.029,0.2775,0.168786,36.34,-440.280337,-440.270341,-440.269397,-440.316181,9
56157,CC(=O)CCC1(CC1)C,2.5686,86.6,-0.2412,-0.0072,0.234,0.202681,38.868,-388.310318,-388.299577,-388.298633,-388.347415,9
56158,CC(=O)CCC1(C)CO1,1.9436,79.4,-0.2446,-0.0097,0.235,0.178546,37.289,-424.237066,-424.226455,-424.225511,-424.274541,9
56159,CC(=O)CCC1(CC1)O,3.016,79.5,-0.2371,-0.0044,0.2327,0.178325,38.146,-424.233968,-424.223195,-424.222251,-424.27137,9
56160,CC(=O)COC1(CC1)C,2.9311,79.79,-0.2371,-0.0139,0.2232,0.178424,37.456,-424.224564,-424.214179,-424.213235,-424.260766,9
56161,CC(=O)NCC1(CC1)C,3.3932,84.17,-0.2396,0.0374,0.2769,0.192479,38.079,-404.380561,-404.369922,-404.368978,-404.418181,9
56162,CC(=O)NCC1(C)CN1,2.4463,80.75,-0.2427,0.0314,0.2741,0.181138,37.177,-420.421865,-420.411338,-420.410393,-420.45971,9
56163,CC(=O)NCC1(C)CO1,1.8601,76.9,-0.2452,0.0324,0.2775,0.168401,36.423,-440.307171,-440.296747,-440.295802,-440.344792,9
56164,CC(=O)NCC1(CC1)O,2.8429,76.18,-0.245,0.0285,0.2736,0.16874,37.033,-440.305519,-440.295173,-440.294229,-440.342179,9
56165,CC(=O)OCC1(CC1)C,2.0409,80.09,-0.2632,0.0196,0.2829,0.179934,36.764,-424.26019,-424.249843,-424.248899,-424.296935,9
56166,CC(=O)OCC1(C)CN1,1.4403,76.33,-0.2446,0.0082,0.2528,0.168703,35.852,-440.301988,-440.291776,-440.290831,-440.33866,9
56167,CC(=O)OCC1(C)CO1,1.7736,72.99,-0.2704,0.0141,0.2845,0.155683,35.186,-460.184102,-460.173927,-460.172983,-460.221084,9
56168,CC(=O)OCC1(CC1)O,1.5024,72.28,-0.2545,0.0095,0.2641,0.156536,35.4,-460.185159,-460.175267,-460.174322,-460.221189,9
56169,CC1(CC1)[NH2+]CC([O-])=O,5.3587,75.16,-0.2447,0.0236,0.2683,0.170521,34.915,-440.303429,-440.294104,-440.293159,-440.338235,9
56170,CC1(CC1)OCC(=O)N,3.536,76.15,-0.2415,0.0384,0.28,0.168556,36.92,-440.301337,-440.291187,-440.290243,-440.337662,9
56171,CC1(CC1)CCC(=O)N,3.4394,83.1,-0.2434,0.0356,0.279,0.19257,38.491,-404.381376,-404.370774,-404.36983,-404.418299,9
56172,CC1(CCC(N)=O)CO1,1.8163,75.86,-0.2459,0.032,0.278,0.168455,36.93,-440.308078,-440.297568,-440.296624,-440.345467,9
56173,CC1(CCC([O-])=O)C[NH2+]1,7.0749,75.44,-0.2386,0.0348,0.2734,0.170842,34.233,-440.309299,-440.300161,-440.299217,-440.343608,9
56174,CC1(CC1)CNC(=O)N,3.4534,79.4,-0.2407,0.0579,0.2986,0.182466,37.453,-420.441955,-420.43195,-420.431006,-420.477267,9
56175,CC1(CNC(N)=O)CN1,3.4806,76.81,-0.2394,0.0604,0.2998,0.171239,36.467,-436.48527,-436.475343,-436.474399,-436.521143,9
56176,CC1(CNC(N)=O)CO1,2.0498,73.13,-0.247,0.0563,0.3033,0.158177,35.895,-456.36853,-456.358619,-456.357675,-456.404576,9
56177,CC1(CC1)COC(=O)N,2.4938,76.22,-0.2626,0.0587,0.3213,0.169761,36.333,-440.324169,-440.314208,-440.313264,-440.360238,9
56178,CC1(COC(N)=O)CN1,2.6538,72.81,-0.2478,0.0573,0.3052,0.158567,35.339,-456.365223,-456.355435,-456.354491,-456.401467,9
56179,CC1(COC(N)=O)CO1,1.0762,68.8,-0.2638,0.0532,0.317,0.145744,34.665,-476.248463,-476.238785,-476.237841,-476.284056,9
56180,C1CC1(CCC(=O)N)O,3.0989,75.94,-0.2383,0.0377,0.2761,0.168312,37.728,-440.305022,-440.294381,-440.293437,-440.342191,9
56181,C1CC1(CNC(=O)N)O,3.8945,73.52,-0.2452,0.0474,0.2926,0.158759,36.077,-456.366617,-456.356953,-456.356009,-456.401924,9
56182,C1CC1(COC(=O)N)O,2.9697,69.19,-0.254,0.0513,0.3054,0.146131,35.073,-476.248764,-476.239159,-476.238215,-476.284464,9
56183,[NH3+]C1(CCC([O-])=O)CC1,6.1692,74.92,-0.2423,0.0296,0.2719,0.171535,34.575,-440.30815,-440.299112,-440.298168,-440.342035,9
56184,CC(=N)OCC1CCC1,2.4624,84.65,-0.2622,0.0368,0.299,0.1937,35.6,-404.351096,-404.341225,-404.340281,-404.387154,9
56185,CC(=N)OCC1CCO1,2.6054,77.03,-0.2568,0.0317,0.2885,0.169878,33.882,-440.272165,-440.262458,-440.261514,-440.308424,9
56186,CC(=N)OCC1COC1,2.6074,77.0,-0.2457,0.0297,0.2753,0.169945,33.778,-440.271356,-440.261569,-440.260625,-440.308049,9
56187,CC(=O)CCC1CCC1,2.5659,86.99,-0.241,-0.007,0.2341,0.203936,36.922,-388.309884,-388.299503,-388.298558,-388.347609,9
56188,CC(=O)CCC1CCO1,1.8234,79.88,-0.2418,-0.0067,0.2351,0.18018,35.176,-424.23434,-424.224134,-424.22319,-424.272143,9
56189,CC(=O)CCC1COC1,3.0499,79.22,-0.2445,-0.0135,0.231,0.180253,35.053,-424.22748,-424.217266,-424.216322,-424.265251,9
56190,CC(=O)CNC1COC1,3.8455,75.79,-0.2244,-0.0204,0.204,0.169137,34.482,-440.267,-440.25711,-440.256166,-440.303717,9
56191,CC(=O)COC1CCC1,2.835,80.28,-0.2435,-0.0109,0.2326,0.179938,35.373,-424.227982,-424.217959,-424.217015,-424.265142,9
56192,CC(=O)COC1COC1,3.8964,73.23,-0.25,-0.0167,0.2333,0.155858,33.585,-460.139869,-460.129929,-460.128985,-460.177032,9
56193,CC(=O)NCC1CCC1,3.4455,84.66,-0.2396,0.0379,0.2775,0.193854,36.108,-404.378692,-404.368475,-404.367531,-404.416639,9
56194,CC(=O)NCC1CCO1,3.0149,77.8,-0.2397,0.0362,0.2759,0.170177,34.234,-440.303739,-440.293759,-440.292814,-440.341519,9
56195,CC(=O)NCC1COC1,2.8224,76.19,-0.2454,0.0285,0.2739,0.169961,34.423,-440.296259,-440.28612,-440.285176,-440.334287,9
56196,CC(=O)OCC1CCC1,2.06,80.34,-0.2645,0.02,0.2844,0.18121,34.819,-424.258668,-424.248686,-424.247742,-424.295851,9
56197,CC(=O)OCC1CCO1,2.022,73.24,-0.2517,0.0178,0.2695,0.15731,33.092,-460.179659,-460.169886,-460.168942,-460.216843,9
56198,CC(=O)OCC1COC1,2.2482,72.62,-0.2511,0.0124,0.2636,0.157481,32.93,-460.175744,-460.16594,-460.164995,-460.213147,9
56199,C1CC(C1)CCC(=O)N,3.4255,83.43,-0.2425,0.036,0.2785,0.193929,36.508,-404.380632,-404.37046,-404.369516,-404.417957,9
56200,NC(=O)CCC1CCO1,2.0107,76.28,-0.2432,0.0356,0.2788,0.17001,34.849,-440.305445,-440.295318,-440.294374,-440.342987,9
56201,C1C(CO1)CCC(=O)N,3.7276,75.68,-0.2434,0.0296,0.273,0.170039,34.727,-440.298572,-440.288425,-440.287481,-440.336432,9
56202,C1C(CO1)NCC(=O)N,4.9729,72.1,-0.2244,0.0227,0.247,0.158999,34.144,-456.338521,-456.328761,-456.327816,-456.374985,9
56203,C1CC(C1)OCC(=O)N,3.2054,75.81,-0.2332,0.0344,0.2676,0.170441,34.69,-440.300656,-440.291118,-440.290174,-440.336657,9
56204,C1C(CO1)OCC(=O)N,1.906,68.49,-0.2422,0.0255,0.2678,0.146684,32.82,-476.215562,-476.20621,-476.205266,-476.25166,9
56205,C1CC(C1)CNC(=O)N,3.5718,80.83,-0.2414,0.0593,0.3007,0.183649,35.565,-420.439751,-420.430047,-420.429103,-420.475937,9
56206,NC(=O)NCC1CCO1,2.8355,73.69,-0.2403,0.0589,0.2993,0.159938,33.742,-456.364942,-456.35545,-456.354505,-456.40116,9
56207,C1C(CO1)CNC(=O)N,3.365,72.2,-0.2428,0.0507,0.2934,0.16001,33.735,-456.357491,-456.348006,-456.347062,-456.39323,9
56208,C1CC(C1)COC(=O)N,2.5036,76.44,-0.2637,0.0594,0.3231,0.171085,34.377,-440.322559,-440.313007,-440.312063,-440.358685,9
56209,NC(=O)OCC1CCO1,1.5593,69.36,-0.2501,0.0566,0.3066,0.147237,32.612,-476.243795,-476.234457,-476.233513,-476.280054,9
56210,C1C(CO1)COC(=O)N,3.2348,68.76,-0.2492,0.0529,0.302,0.14727,32.555,-476.239841,-476.230404,-476.22946,-476.276457,9
56211,[O-]C(=O)CCC1CC[NH2+]1,6.9782,75.66,-0.2367,0.0379,0.2746,0.172248,32.341,-440.307343,-440.29854,-440.297596,-440.341857,9
56212,[O-]C(=O)CCC1C[NH2+]C1,6.331,74.67,-0.2415,0.03,0.2715,0.173218,31.829,-440.300178,-440.29181,-440.290866,-440.333492,9
56213,[O-]C(=O)CC[NH+]1CCC1,6.4016,76.49,-0.2464,0.0307,0.277,0.17181,32.199,-440.303699,-440.294945,-440.294,-440.338,9
56214,[O-]C(=O)C[NH2+]C1CCC1,5.2852,75.4,-0.2452,0.0216,0.2668,0.171836,32.933,-440.302628,-440.293683,-440.292739,-440.337646,9
56215,[O-]C(=O)CNC1C[NH2+]C1,5.9006,71.75,-0.2188,0.0234,0.2422,0.161678,31.527,-456.336103,-456.327802,-456.326858,-456.369367,9
56216,[O-]C(=O)C[NH2+]C1COC1,5.124,68.08,-0.2541,0.0122,0.2663,0.147985,31.146,-476.217231,-476.208349,-476.207405,-476.253147,9
56217,[O-]C(=O)COC1C[NH2+]C1,5.7825,68.71,-0.2492,0.0218,0.271,0.147844,31.234,-476.214923,-476.20639,-476.205446,-476.2495,9
56218,CC(N)=[NH+]CCC([O-])=O,8.4196,73.94,-0.2323,0.01,0.2422,0.158596,35.101,-456.402097,-456.392093,-456.391149,-456.438208,9
56219,NC(N)=[NH+]CCC([O-])=O,8.7932,70.49,-0.2309,0.0268,0.2577,0.148615,34.231,-472.457852,-472.448614,-472.447669,-472.492228,9
56220,CC(=[NH2+])NCCC([O-])=O,8.4204,73.94,-0.2323,0.01,0.2422,0.158595,35.101,-456.402098,-456.392094,-456.39115,-456.438209,9
56221,CC(=N)OCCC(C)=O,3.9791,77.85,-0.2557,-0.0218,0.2339,0.16729,36.987,-440.319882,-440.308991,-440.308047,-440.357853,9
56222,CC(=N)OCCC(N)=O,5.1623,74.11,-0.2565,0.0219,0.2784,0.156896,36.771,-456.391381,-456.380448,-456.379504,-456.430268,9
56223,CC(=O)CCCC(=O)C,5.0509,80.42,-0.2396,-0.0119,0.2277,0.177333,38.35,-424.278695,-424.26718,-424.266236,-424.319545,9
56224,CC(=O)CCCC(=O)N,3.9525,77.0,-0.2379,-0.0092,0.2287,0.167766,37.777,-440.347749,-440.336495,-440.335551,-440.387104,9
56225,CC(=O)CCNC(=O)C,3.5746,77.21,-0.2404,-0.0098,0.2305,0.167292,37.708,-440.348282,-440.337007,-440.336063,-440.387424,9
56226,CC(=O)CCNC(=O)N,4.0277,73.22,-0.2386,-0.0067,0.2319,0.157392,36.938,-456.409456,-456.398845,-456.397901,-456.446619,9
56227,CC(=O)CCOC(=O)C,4.3526,73.62,-0.2524,-0.0182,0.2342,0.154694,36.232,-460.22687,-460.215836,-460.214892,-460.266194,9
56228,CC(=O)CCOC(=O)N,4.9082,69.72,-0.2508,-0.0163,0.2344,0.144537,35.801,-476.290721,-476.280105,-476.279161,-476.329015,9
56229,CC(=O)CNCC(=O)C,0.9469,75.76,-0.2159,-0.0166,0.1994,0.16729,37.264,-440.314068,-440.30328,-440.302336,-440.350983,9
56230,CC(=O)CNCC(=O)N,5.267,74.52,-0.2199,-0.0108,0.2091,0.15634,36.847,-456.386681,-456.37594,-456.374996,-456.424041,9
56231,CC(=O)C[NH2+]CC([O-])=O,4.5541,69.63,-0.25,-0.0356,0.2144,0.145595,34.024,-476.270512,-476.260686,-476.259742,-476.306999,9
56232,CC(=O)COCC(=O)C,4.794,73.56,-0.2395,-0.0276,0.2119,0.15397,36.506,-460.189318,-460.178503,-460.177559,-460.227532,9
56233,CC(=O)COCC(=O)N,3.9768,70.49,-0.2435,-0.0234,0.2201,0.143683,35.897,-476.263181,-476.252419,-476.251475,-476.30173,9
56234,CC(=O)NCCC(=O)N,5.6154,73.43,-0.2281,0.0133,0.2414,0.158581,36.163,-456.420987,-456.410625,-456.409681,-456.458317,9
56235,CC(=O)OCCC(=O)N,5.3248,69.97,-0.2534,0.0178,0.2712,0.144412,35.959,-476.298037,-476.287054,-476.28611,-476.337965,9
56236,NC(=[NH2+])CCCC([O-])=O,9.1685,73.88,-0.2311,0.0069,0.238,0.15942,35.03,-456.402603,-456.393064,-456.39212,-456.437443,9
56237,NC(=[NH2+])CNCC([O-])=O,4.965,74.12,-0.1895,0.0191,0.2087,0.147449,36.259,-472.417424,-472.407539,-472.406594,-472.452723,9
56238,NC(=[NH2+])COCC([O-])=O,9.4195,67.64,-0.2368,0.0031,0.24,0.134761,33.623,-492.315118,-492.305756,-492.304812,-492.350075,9
56239,NC(=[NH2+])NCCC([O-])=O,8.7867,70.49,-0.2309,0.0267,0.2577,0.148622,34.224,-472.457844,-472.448609,-472.447665,-472.492213,9
56240,NC(=[NH2+])OCCC([O-])=O,3.9409,65.3,-0.2568,0.0282,0.285,0.128581,40.762,-492.364316,-492.350791,-492.349847,-492.410009,9
56241,C(CC(=O)N)CC(=O)N,4.3462,73.43,-0.2407,0.0301,0.2708,0.157659,37.36,-456.420149,-456.40918,-456.408236,-456.458763,9
56242,C(CNC(=O)N)C(=O)N,2.8876,69.6,-0.2423,0.0333,0.2756,0.147468,36.47,-472.480847,-472.470463,-472.469519,-472.517722,9
56243,C(COC(=O)N)C(=O)N,5.1835,66.25,-0.2508,0.0272,0.278,0.134382,35.432,-492.361761,-492.351195,-492.350251,-492.400482,9
56244,C(C(=O)N)NCC(=O)N,5.7612,70.77,-0.2172,0.0242,0.2414,0.146306,36.436,-472.457093,-472.446534,-472.44559,-472.49415,9
56245,NC(=O)C[NH2+]CC([O-])=O,5.2745,65.91,-0.2475,0.0073,0.2548,0.135561,33.595,-492.342034,-492.332411,-492.331467,-492.378137,9
56246,C(C(=O)N)OCC(=O)N,6.1364,66.56,-0.228,0.0024,0.2304,0.134913,34.642,-492.336842,-492.327085,-492.326141,-492.372434,9
56247,CC(=N)OCCC1CC1,2.4698,84.77,-0.2621,0.0371,0.2992,0.193049,36.642,-404.348539,-404.338294,-404.33735,-404.385138,9
56248,CC(=N)OCCC1CO1,3.2741,77.83,-0.2643,0.0343,0.2986,0.169067,34.894,-440.270504,-440.260503,-440.259559,-440.307006,9
56249,CC(=N)OCCN1CC1,2.0372,81.39,-0.2317,0.035,0.2667,0.181417,35.506,-420.384482,-420.374501,-420.373557,-420.420768,9
56250,CC(=O)CCCC1CC1,2.4873,87.24,-0.2411,-0.0069,0.2342,0.203213,37.978,-388.307336,-388.296555,-388.295611,-388.34542,9
56251,CC(=O)CCCC1CO1,3.7217,80.31,-0.2435,-0.0091,0.2344,0.179298,36.214,-424.229907,-424.219394,-424.218449,-424.267655,9
56252,CC(=O)CCCN1CC1,3.1105,84.39,-0.2319,-0.0082,0.2236,0.191543,36.862,-404.340771,-404.330232,-404.329288,-404.378309,9
56253,CC(=O)CCOC1CC1,1.6152,80.62,-0.2454,-0.0119,0.2334,0.17904,36.48,-424.224274,-424.213764,-424.212819,-424.262055,9
56254,CC(=O)COCC1CC1,3.3407,81.3,-0.2432,-0.0087,0.2344,0.179085,36.27,-424.218156,-424.20763,-424.206685,-424.255896,9
56255,CC(=O)COCC1CN1,1.1072,75.79,-0.2443,-0.0238,0.2206,0.168816,35.031,-440.260038,-440.250001,-440.249057,-440.296817,9
56256,CC(=O)COCC1CO1,1.8613,70.93,-0.2411,-0.0251,0.2159,0.155906,34.41,-460.138288,-460.128319,-460.127375,-460.174767,9
56257,CC(=O)NCCC1CC1,3.3673,84.65,-0.239,0.0385,0.2776,0.193132,37.212,-404.37611,-404.365481,-404.364537,-404.41509,9
56258,CC(=O)NCCC1CO1,2.5985,77.22,-0.243,0.0335,0.2765,0.169181,35.529,-440.299077,-440.288674,-440.28773,-440.337163,9
56259,CC(=O)NCCN1CC1,4.3044,81.49,-0.2354,0.0363,0.2717,0.181281,36.214,-420.408846,-420.398365,-420.397421,-420.447072,9
56260,CC(=O)OCCC1CC1,1.9618,80.49,-0.2646,0.0202,0.2848,0.180559,35.848,-424.256027,-424.245679,-424.244735,-424.293629,9
56261,CC(=O)OCCC1CO1,3.2474,73.56,-0.2669,0.017,0.2839,0.156549,34.113,-460.177926,-460.167806,-460.166861,-460.215506,9
56262,CC(=O)OCCN1CC1,2.647,77.53,-0.2406,0.0181,0.2587,0.1688,34.776,-440.288443,-440.27828,-440.277335,-440.325872,9
56263,C1CC1CCCC(=O)N,3.3297,83.67,-0.2427,0.0359,0.2786,0.193213,37.574,-404.378106,-404.367528,-404.366584,-404.415668,9
56264,NC(=O)CCCC1CO1,3.8115,76.77,-0.245,0.0331,0.278,0.169197,35.841,-440.300936,-440.290528,-440.289584,-440.338535,9
56265,C1CN1CCCC(=O)N,3.5145,80.83,-0.2303,0.0351,0.2654,0.18131,36.535,-420.41184,-420.401287,-420.400343,-420.44979,9
56266,C1CC1OCCC(=O)N,2.5872,76.94,-0.2429,0.0314,0.2744,0.168934,36.143,-440.295329,-440.284975,-440.284031,-440.332908,9
56267,C1CC1COCC(=O)N,3.4231,75.46,-0.2322,0.0369,0.2691,0.169935,35.583,-440.293764,-440.283844,-440.2829,-440.330292,9
56268,NC(=O)COCC1CN1,1.2865,72.22,-0.2448,0.024,0.2688,0.159113,34.394,-456.334704,-456.325045,-456.324101,-456.370697,9
56269,NC(=O)COCC1CO1,2.2197,67.29,-0.2409,0.0253,0.2662,0.146094,33.809,-476.21342,-476.203829,-476.202885,-476.249385,9
56270,C1CC1CCNC(=O)N,3.4963,80.89,-0.2409,0.0607,0.3016,0.182929,36.648,-420.43708,-420.426952,-420.426008,-420.473976,9
56271,NC(=O)NCCC1CO1,2.9531,73.11,-0.2484,0.0559,0.3043,0.15902,34.969,-456.360164,-456.350313,-456.349369,-456.396354,9
56272,C1CN1CCNC(=O)N,3.0522,76.68,-0.2285,0.0573,0.2858,0.171313,35.643,-436.470866,-436.460943,-436.459998,-436.507187,9
56273,C1CC1CCOC(=O)N,2.4003,76.57,-0.2638,0.0596,0.3234,0.170424,35.409,-440.319928,-440.31,-440.309056,-440.356526,9
56274,NC(=O)OCCC1CO1,3.4393,69.65,-0.2659,0.0564,0.3223,0.146409,33.666,-476.241883,-476.232171,-476.231227,-476.278661,9
56275,C1CN1CCOC(=O)N,3.3195,73.1,-0.2358,0.0577,0.2936,0.158718,34.286,-456.353023,-456.343397,-456.342452,-456.389221,9
56276,[O-]C(=O)CCCC1C[NH2+]1,6.9967,75.7,-0.2393,0.0386,0.2779,0.171221,33.551,-440.29781,-440.288654,-440.287709,-440.332847,9
56277,[O-]C(=O)CC[NH2+]C1CC1,6.2763,76.91,-0.2477,0.0292,0.2769,0.17128,33.658,-440.300846,-440.291667,-440.290722,-440.335942,9
56278,[O-]C(=O)C[NH2+]CC1CC1,5.4727,76.26,-0.247,0.0223,0.2692,0.171345,33.814,-440.29936,-440.29005,-440.289106,-440.334894,9
56279,[O-]C(=O)C[NH2+]CC1CN1,4.3107,72.78,-0.2526,0.0168,0.2693,0.16008,32.877,-456.33788,-456.328698,-456.327754,-456.373425,9
56280,[O-]C(=O)C[NH2+]CC1CO1,4.4489,69.18,-0.2522,0.0177,0.2698,0.147376,32.06,-476.221042,-476.211955,-476.21101,-476.256626,9
56281,CC(=N)OCCCC#C,1.6722,83.71,-0.2653,0.0326,0.2979,0.167988,37.305,-403.127905,-403.117233,-403.116289,-403.164896,9
56282,CC(=N)OCCCC#N,4.3773,78.77,-0.2721,0.024,0.2961,0.157863,35.19,-419.239545,-419.229202,-419.228258,-419.276569,9
56283,CC(=O)CCCCC#C,2.3872,86.21,-0.245,-0.0108,0.2342,0.178264,38.614,-387.088141,-387.076942,-387.075998,-387.12676,9
56284,CC(=O)CCCCC#N,3.7882,81.14,-0.2536,-0.0186,0.2351,0.16814,36.46,-403.197007,-403.186203,-403.185258,-403.235322,9
56285,CC(=O)CCNCC#N,3.6565,78.16,-0.2494,-0.0208,0.2285,0.156871,35.672,-419.229186,-419.218569,-419.217625,-419.266866,9
56286,CC(=O)CCOCC#C,1.4536,79.7,-0.2497,-0.0148,0.2349,0.154138,36.914,-422.999262,-422.988322,-422.987378,-423.037453,9
56287,CC(=O)CCOCC#N,3.3816,74.65,-0.259,-0.0235,0.2355,0.143883,34.848,-439.105177,-439.094612,-439.093667,-439.143147,9
56288,CC(=O)CNCCC#N,5.1764,77.39,-0.2391,-0.0254,0.2137,0.157282,35.593,-419.233937,-419.223466,-419.222521,-419.271285,9
56289,CC(=O)COCCC#C,3.3241,79.89,-0.248,-0.0135,0.2345,0.154123,36.913,-422.999158,-422.988207,-422.987262,-423.037406,9
56290,CC(=O)COCCC#N,4.3055,74.92,-0.2571,-0.0219,0.2352,0.143877,34.838,-439.106931,-439.096346,-439.095402,-439.144989,9
56291,CC(=O)NCCCC#C,3.3607,83.56,-0.2444,0.0321,0.2765,0.168069,37.859,-403.156254,-403.145204,-403.14426,-403.195368,9
56292,CC(=O)NCCCC#N,5.4718,78.05,-0.253,0.0202,0.2732,0.157933,35.783,-419.264686,-419.254046,-419.253102,-419.302962,9
56293,CC(=O)OCCCC#C,1.4681,79.34,-0.2651,0.0154,0.2805,0.155543,36.502,-423.035678,-423.024904,-423.02396,-423.073695,9
56294,CC(=O)OCCCC#N,2.747,74.34,-0.279,0.0064,0.2855,0.145358,34.364,-439.14358,-439.133203,-439.132258,-439.181332,9
56295,C#CCCCCC(=O)N,3.4613,82.56,-0.2466,0.0322,0.2788,0.168135,38.265,-403.159063,-403.148022,-403.147078,-403.197312,9
56296,C(CCC(=O)N)CC#N,4.9188,77.46,-0.255,0.0245,0.2796,0.157961,36.133,-419.268131,-419.257465,-419.256521,-419.306261,9
56297,C(CNCC#N)C(=O)N,4.6794,74.45,-0.2487,0.021,0.2697,0.146734,35.311,-435.300417,-435.289971,-435.289027,-435.33811,9
56298,C#CCOCCC(=O)N,2.5393,75.9,-0.251,0.0292,0.2802,0.143717,36.71,-439.070707,-439.059706,-439.058762,-439.109916,9
56299,C(COCC#N)C(=O)N,4.2414,70.86,-0.2601,0.0106,0.2706,0.133508,34.626,-455.176801,-455.166213,-455.165268,-455.215402,9
56300,C(CNCC(=O)N)C#N,6.0229,73.73,-0.2406,0.0185,0.2591,0.14716,35.257,-435.305684,-435.295362,-435.294418,-435.34274,9
56301,C#CCCOCC(=O)N,4.1678,76.16,-0.2496,0.0249,0.2745,0.144043,36.537,-439.068697,-439.057984,-439.05704,-439.10657,9
56302,C(COCC(=O)N)C#N,5.4094,71.19,-0.2585,0.0176,0.2761,0.133704,34.52,-455.176714,-455.166306,-455.165362,-455.214571,9
56303,C#CCCCNC(=O)N,3.4047,79.79,-0.2456,0.0508,0.2964,0.157916,37.307,-419.217369,-419.206841,-419.205897,-419.254633,9
56304,C(CC#N)CNC(=O)N,4.5617,74.75,-0.258,0.0332,0.2912,0.147707,35.214,-435.325989,-435.315837,-435.314893,-435.36309,9
56305,C#CCCCOC(=O)N,2.197,75.38,-0.2642,0.0532,0.3174,0.145347,36.102,-439.09975,-439.089369,-439.088425,-439.136831,9
56306,C(CC#N)COC(=O)N,3.4964,70.39,-0.2774,0.0319,0.3093,0.135094,34.028,-455.207911,-455.197878,-455.196933,-455.244842,9
56307,[O-]C(=O)CC[NH2+]CC#C,5.9763,75.49,-0.2507,0.0184,0.2691,0.146513,34.054,-439.078256,-439.068706,-439.067762,-439.113801,9
56308,[O-]C(=O)C[NH2+]CCC#C,4.9817,74.69,-0.253,0.0168,0.2698,0.146248,34.536,-439.077736,-439.067962,-439.067018,-439.113931,9
56309,[O-]C(=O)C[NH2+]CCC#N,5.2388,69.78,-0.264,0.0065,0.2705,0.136042,32.49,-455.183993,-455.174595,-455.173651,-455.21996,9
56310,CC(=N)OCCCC=O,3.3577,79.15,-0.2526,-0.0224,0.2302,0.167933,36.112,-440.308908,-440.29817,-440.297225,-440.346857,9
56311,CC(=N)OCCNC=O,2.5366,75.6,-0.2583,0.0223,0.2807,0.158053,35.01,-456.379631,-456.369419,-456.368475,-456.416804,9
56312,CC(=N)OCCOC=N,4.6456,75.77,-0.257,0.0154,0.2725,0.157156,35.043,-456.343075,-456.332806,-456.331861,-456.38054,9
56313,CC(=N)OCCOC=O,3.8705,71.08,-0.2765,0.0036,0.2801,0.145127,33.959,-476.249127,-476.23913,-476.238186,-476.285824,9
56314,CC(=O)CCCCC=O,3.5023,81.47,-0.247,-0.0207,0.2263,0.178141,37.397,-424.265536,-424.254323,-424.253379,-424.30482,9
56315,CC(=O)CCCNC=O,3.1168,78.15,-0.248,-0.0146,0.2333,0.16827,36.465,-440.337989,-440.327139,-440.326194,-440.376717,9
56316,CC(=O)CCCOC=N,5.7513,79.86,-0.2517,-0.0163,0.2354,0.167249,36.493,-440.305143,-440.293993,-440.293049,-440.345093,9
56317,CC(=O)CCCOC=O,5.9204,74.71,-0.2565,-0.0211,0.2354,0.155316,35.355,-460.20887,-460.198148,-460.197204,-460.247771,9
56318,CC(=O)CCOCC=O,3.2744,74.21,-0.2541,-0.0289,0.2252,0.153742,35.942,-460.180097,-460.169029,-460.168085,-460.219233,9
56319,CC(=O)COCCC=O,1.9353,73.75,-0.2444,-0.0333,0.2111,0.154413,35.697,-460.176064,-460.165305,-460.164361,-460.214544,9
56320,CC(=O)NCCCC=O,3.7163,78.56,-0.2475,-0.0211,0.2264,0.168042,36.698,-440.334281,-440.323258,-440.322314,-440.373315,9
56321,CC(=O)NCCNC=O,0.8633,74.46,-0.2451,0.0247,0.2697,0.158072,35.901,-456.407898,-456.397157,-456.396213,-456.446439,9
56322,CC(=O)NCCOC=N,4.6037,75.12,-0.2315,0.0046,0.2361,0.158337,34.853,-456.383652,-456.373469,-456.372525,-456.421066,9
56323,CC(=O)NCCOC=O,2.7239,69.92,-0.2575,0.0061,0.2636,0.145365,34.511,-476.279946,-476.269545,-476.268601,-476.31833,9
56324,CC(=O)OCCCC=O,2.3897,74.73,-0.2568,-0.0268,0.23,0.155412,35.297,-460.213278,-460.202497,-460.201553,-460.251998,9
56325,CC(=O)OCCNC=O,4.0207,71.27,-0.2564,0.0057,0.2621,0.145576,34.235,-476.286923,-476.27662,-476.275676,-476.325,9
56326,CC(=O)OCCOC=N,3.6193,71.2,-0.2649,0.0068,0.2718,0.144897,34.151,-476.253347,-476.243057,-476.242112,-476.291414,9
56327,CC(=O)OCCOC=O,2.7835,66.15,-0.2814,-0.0014,0.28,0.133022,32.964,-496.156776,-496.146855,-496.145911,-496.193855,9
56328,C(CCC(=O)N)CC=O,4.2488,77.89,-0.2477,-0.0194,0.2283,0.168034,37.033,-440.336546,-440.325476,-440.324532,-440.375419,9
56329,C(CC(=O)N)CNC=O,2.6979,74.63,-0.2487,0.0259,0.2746,0.158179,36.075,-456.409231,-456.398479,-456.397535,-456.447939,9
56330,NC(=O)CCCOC=N,6.4495,76.24,-0.2526,0.0234,0.2761,0.157054,36.165,-456.376035,-456.364933,-456.363988,-456.416019,9
56331,C(CC(=O)N)COC=O,6.8647,71.03,-0.2576,0.0098,0.2674,0.145219,34.996,-476.279888,-476.269281,-476.268336,-476.318465,9
56332,C(COCC=O)C(=O)N,4.4689,70.47,-0.2553,-0.0273,0.228,0.143251,35.743,-476.251671,-476.240486,-476.239541,-476.293329,9
56333,C(COCC(=O)N)C=O,1.7614,69.94,-0.2436,-0.0349,0.2087,0.144926,34.967,-476.248868,-476.238576,-476.237632,-476.286565,9
56334,C(CC=O)CNC(=O)N,4.4225,74.49,-0.2455,-0.0175,0.228,0.15787,36.168,-456.395509,-456.384997,-456.384053,-456.432919,9
56335,C(CNC(=O)N)NC=O,1.7947,70.37,-0.2449,0.0296,0.2744,0.147989,35.349,-472.469139,-472.458944,-472.458,-472.505829,9
56336,NC(=O)NCCOC=N,2.1492,70.75,-0.2492,0.0265,0.2758,0.14731,35.122,-472.437704,-472.427548,-472.426603,-472.474838,9
56337,C(COC=O)NC(=O)N,2.6369,66.2,-0.2644,0.0104,0.2748,0.135324,33.949,-492.341692,-492.331886,-492.330942,-492.378038,9
56338,C(CC=O)COC(=O)N,3.0388,70.79,-0.2556,-0.0254,0.2301,0.145206,34.894,-476.27743,-476.267035,-476.266091,-476.31526,9
56339,C(COC(=O)N)NC=O,5.0156,67.42,-0.2544,0.0286,0.283,0.135483,33.75,-492.35096,-492.341091,-492.340147,-492.388131,9
56340,NC(=O)OCCOC=N,3.0477,66.94,-0.2583,0.0275,0.2858,0.135093,33.539,-492.318225,-492.308509,-492.307565,-492.354586,9
56341,C(COC(=O)N)OC=O,3.1505,62.36,-0.2772,0.0089,0.2861,0.122755,32.653,-512.222261,-512.212659,-512.211715,-512.258468,9
56342,[O-]C(=O)CCCNC=[NH2+],21.9335,132.47,-0.133,-0.0911,0.042,0.157507,36.191,-456.305265,-456.29485,-456.293906,-456.342873,9
56343,[O-]C(=O)CC[NH2+]CC=O,2.0083,69.61,-0.2362,-0.0299,0.2064,0.138279,40.737,-476.252393,-476.2382,-476.237255,-476.302076,9
56344,[O-]C(=O)C[NH2+]CCC=O,3.3713,70.07,-0.2586,-0.0383,0.2203,0.146066,33.383,-476.254331,-476.244534,-476.24359,-476.291241,9
56345,CC(C)(C)N=C(C#N)N,4.9869,84.55,-0.2563,-0.0362,0.2201,0.168091,39.497,-399.348288,-399.337581,-399.336636,-399.383501,9
56346,CC1(CC1)N=C(C#N)N,4.9063,81.32,-0.2484,-0.0415,0.2069,0.14646,35.219,-398.129441,-398.120012,-398.119068,-398.163503,9
56347,C1CC(C1)N=C(C#N)N,4.9818,82.64,-0.2557,-0.0398,0.2159,0.147676,33.404,-398.130285,-398.121138,-398.120194,-398.164977,9
56348,C1C(CO1)N=C(C#N)N,4.5693,74.52,-0.2548,-0.0499,0.2049,0.123772,31.633,-434.046116,-434.037098,-434.036154,-434.081168,9
56349,NC(=NCC#C)C1CO1,2.0079,76.54,-0.236,0.0158,0.2518,0.134065,34.187,-417.948391,-417.939065,-417.938121,-417.982844,9
56350,NC(=NCC#N)C1CO1,2.0051,71.78,-0.2523,0.0005,0.2528,0.123764,32.119,-434.056856,-434.047866,-434.046922,-434.091243,9
56351,C1CC1CN=C(C#N)N,5.2831,81.18,-0.2555,-0.0389,0.2166,0.147433,34.103,-398.122636,-398.113246,-398.112302,-398.157627,9
56352,NC(=NCC1CN1)C#N,4.9511,77.77,-0.2563,-0.0357,0.2205,0.136756,32.696,-414.163542,-414.154548,-414.153604,-414.197735,9
56353,NC(=NCC1CO1)C#N,5.3612,73.94,-0.2539,-0.0395,0.2144,0.1242,31.738,-434.051513,-434.042752,-434.041808,-434.085357,9
56354,NC(=NCC=O)C1CO1,3.6629,73.36,-0.2452,-0.0203,0.2249,0.133437,33.209,-455.129473,-455.119943,-455.118999,-455.165849,9
56355,C#CCCN=C(C#N)N,4.508,81.19,-0.2611,-0.0456,0.2156,0.122431,34.733,-396.903722,-396.893909,-396.892965,-396.93937,9
56356,C(CN=C(C#N)N)C#N,3.3808,75.9,-0.2775,-0.0555,0.222,0.111608,33.021,-413.014595,-413.004958,-413.004014,-413.050251,9
56357,C(CN=C(C#N)N)C=O,2.768,76.28,-0.2575,-0.0499,0.2076,0.122175,33.656,-434.080586,-434.070715,-434.069771,-434.117019,9
56358,CC(C#C)(C#C)C1CC1,0.5394,86.63,-0.2608,0.0317,0.2925,0.155558,37.493,-348.668338,-348.658465,-348.657521,-348.702584,9
56359,CC(C#C)(C#C)C1CN1,1.33,83.09,-0.2453,0.0231,0.2683,0.144556,36.39,-364.709143,-364.699456,-364.698512,-364.743246,9
56360,CC(C#C)(C#C)C1CO1,1.2743,79.41,-0.2601,0.0267,0.2868,0.131582,35.717,-384.589634,-384.579987,-384.579042,-384.623856,9
56361,CC(C#C)(C#C)N1CC1,1.0478,83.95,-0.2433,0.0212,0.2645,0.143561,36.579,-364.70139,-364.691702,-364.690758,-364.735363,9
56362,CC(C#C)(C#N)C1CC1,3.8994,81.3,-0.2865,0.0115,0.298,0.145288,35.381,-364.775941,-364.766417,-364.765472,-364.810043,9
56363,CC(C#C)(C#N)C1CN1,3.0779,77.92,-0.2599,0.0034,0.2632,0.13408,34.412,-380.815151,-380.805745,-380.804801,-380.849217,9
56364,CC(C#C)(C#N)C1CO1,4.0169,74.27,-0.2821,0.006,0.2881,0.121282,33.64,-400.696086,-400.686771,-400.685827,-400.730175,9
56365,CC(C#C)(C#N)N1CC1,2.5148,78.77,-0.2622,0.0026,0.2648,0.133157,34.582,-380.808131,-380.798728,-380.797784,-380.842075,9
56366,CC(C#N)(C#N)C1CC1,4.4399,76.25,-0.318,-0.0099,0.3081,0.134922,33.394,-380.879906,-380.870708,-380.869764,-380.913842,9
56367,CC(C#N)(C#N)C1CN1,2.7568,72.9,-0.2767,-0.0192,0.2575,0.123614,32.463,-396.918245,-396.909166,-396.908222,-396.952149,9
56368,CC(C#N)(C#N)C1CO1,3.2428,69.26,-0.3043,-0.0169,0.2874,0.110801,31.704,-416.798798,-416.789803,-416.788859,-416.832735,9
56369,CC(C#N)(C#N)N1CC1,3.9061,73.64,-0.2811,-0.0197,0.2614,0.122732,32.635,-396.911229,-396.902149,-396.901205,-396.944996,9
56370,NC(C#C)(C#N)C1CC1,4.4569,78.06,-0.2679,0.004,0.2719,0.134341,34.911,-380.817653,-380.808264,-380.80732,-380.851615,9
56371,NC(C#C)(C#N)C1CN1,4.6365,74.39,-0.2568,-0.0084,0.2484,0.122989,33.976,-396.85354,-396.844253,-396.843309,-396.887454,9
56372,NC(C#C)(C#N)C1CO1,5.2092,71.09,-0.2761,-0.0037,0.2724,0.110263,33.193,-416.735266,-416.726079,-416.725134,-416.7692,9
56373,C1CC1C(C#N)(C#N)N,5.2471,72.87,-0.2854,-0.0208,0.2647,0.123655,33.105,-396.917843,-396.908685,-396.907741,-396.951781,9
56374,NC(C#N)(C#N)C1CN1,4.7168,69.47,-0.2735,-0.0304,0.243,0.112336,32.182,-412.955289,-412.946264,-412.94532,-412.989119,9
56375,NC(C#N)(C#N)C1CO1,4.9934,66.17,-0.3029,-0.0246,0.2782,0.099751,31.288,-432.83788,-432.829018,-432.828074,-432.871641,9
56376,C#CC(C#C)(C1CC1)O,1.0731,79.83,-0.2674,0.011,0.2783,0.131797,36.209,-384.590661,-384.581039,-384.58009500000003,-384.624829,9
56377,OC(C#C)(C#C)C1CN1,2.398,76.8,-0.2444,0.0017,0.2461,0.12077,35.185,-400.63182,-400.622328,-400.621384,-400.665936,9
56378,OC(C#C)(C#C)C1CO1,1.7156,72.72,-0.2713,0.0049,0.2762,0.108242,34.015,-420.512935,-420.503801,-420.502857,-420.546629,9
56379,OC(C#C)(C#N)C1CC1,4.5954,74.72,-0.2904,-0.0121,0.2782,0.120845,34.494,-400.69376,-400.684083,-400.683139,-400.728788,9
56380,OC(C#C)(C#N)C1CN1,2.8554,71.77,-0.2613,-0.0196,0.2417,0.110381,33.118,-416.73631,-416.727182,-416.726238,-416.770254,9
56381,OC(C#C)(C#N)C1CO1,3.2935,67.7,-0.2949,-0.0171,0.2778,0.097778,31.993,-436.616873,-436.608064,-436.60712,-436.650467,9
56382,C1CC1C(C#N)(C#N)O,4.8311,69.6,-0.3201,-0.0326,0.2875,0.110595,32.455,-416.795629,-416.786493,-416.785548,-416.829717,9
56383,OC(C#N)(C#N)C1CN1,2.9,66.88,-0.2772,-0.0432,0.2339,0.099828,31.197,-432.83658,-432.827797,-432.826852,-432.870301,9
56384,OC(C#N)(C#N)C1CO1,4.8103,62.7,-0.3052,-0.0446,0.2606,0.086303,30.852,-452.711323,-452.702299,-452.701355,-452.745571,9
56385,CC(=O)C#CC(O)C#C,2.8273,78.73,-0.264,-0.0576,0.2063,0.107875,34.923,-420.564346,-420.554061,-420.553116,-420.601609,9
56386,CC(=O)C#CC(O)C#N,2.2085,73.33,-0.2779,-0.0728,0.2051,0.097381,32.996,-436.667739,-436.657798,-436.656854,-436.704726,9
56387,CC(C#C)C#CC(C)=O,2.9808,85.77,-0.2575,-0.0497,0.2077,0.131408,36.302,-384.64648,-384.635885,-384.634941,-384.684392,9
56388,CC(C#C)C#CC(N)=O,3.4495,81.6,-0.2549,-0.0214,0.2335,0.120959,36.119,-400.716908,-400.706315,-400.705371,-400.754875,9
56389,CC(C#N)C#CC(C)=O,1.2459,80.48,-0.2695,-0.0629,0.2066,0.121057,34.293,-400.752378,-400.742133,-400.741188,-400.789881,9
56390,CC(C#N)C#CC(N)=O,0.1796,76.44,-0.2673,-0.0352,0.2322,0.110747,34.045,-416.823111,-416.812977,-416.812033,-416.860274,9
56391,NC(=O)C#CC(O)C#C,3.7183,74.59,-0.2616,-0.0305,0.2311,0.097413,34.752,-436.634671,-436.624387,-436.623443,-436.67215,9
56392,NC(=O)C#CC(O)C#N,2.8495,69.38,-0.2759,-0.0461,0.2298,0.087119,32.719,-452.738338,-452.728551,-452.727607,-452.775144,9
56393,NC(C#C)C#CC(N)=O,3.11,78.17,-0.2518,-0.0262,0.2256,0.110217,35.542,-416.756612,-416.746205,-416.745261,-416.794433,9
56394,[NH3+]C(C#C)C#CC([O-])=O,5.1432,74.29,-0.2685,-0.0449,0.2236,0.098591,33.415,-436.631236,-436.621554,-436.62061,-436.667762,9
56395,NC(C#N)C#CC(N)=O,1.605,73.1,-0.2681,-0.0416,0.2265,0.099913,33.526,-432.861695,-432.85171,-432.850766,-432.898688,9
56396,CC(C#C)C#CC1CC1,0.7448,92.42,-0.2334,0.0371,0.2706,0.156857,36.25,-348.679989,-348.669924,-348.668979,-348.716797,9
56397,CC(C#C)C#CC1CN1,1.3038,88.54,-0.2339,0.029,0.2629,0.145751,35.206,-364.718737,-364.708849,-364.707905,-364.755281,9
56398,CC(C#C)C#CC1CO1,1.3702,84.66,-0.253,0.0158,0.2688,0.132764,34.481,-384.597311,-384.587491,-384.586547,-384.634126,9
56399,CC(C#N)C#CC1CC1,4.1782,87.57,-0.2501,0.0186,0.2687,0.146595,34.17,-364.787995,-364.778299,-364.777355,-364.824379,9
56400,CC(C#N)C#CC1CN1,2.8111,83.62,-0.2469,0.0093,0.2562,0.135388,33.162,-380.826041,-380.816461,-380.815517,-380.863987,9
56401,CC(C#N)C#CC1CO1,2.6429,79.54,-0.2703,-0.002,0.2683,0.122481,32.418,-400.704244,-400.69479,-400.693846,-400.740684,9
56402,NC(C#N)C#CC1CC1,5.1947,84.45,-0.2503,0.0041,0.2544,0.135717,33.662,-380.826982,-380.817376,-380.816431,-380.864291,9
56403,NC(C#N)C#CC1CN1,3.218,80.96,-0.2508,-0.0037,0.2471,0.124546,32.647,-396.86547,-396.856042,-396.855098,-396.90195,9
56404,NC(C#N)C#CC1CO1,2.9229,76.68,-0.273,-0.0094,0.2636,0.111571,31.918,-416.743472,-416.734128,-416.733184,-416.780122,9
56405,OC(C#C)C#CC1CC1,2.0683,86.07,-0.2429,0.0116,0.2546,0.133448,34.845,-384.599571,-384.589865,-384.58892,-384.635289,9
56406,OC(C#C)C#CC1CN1,1.6169,81.5,-0.2431,0.0017,0.2448,0.122212,33.843,-400.63777,-400.628173,-400.627229,-400.67391,9
56407,OC(C#C)C#CC1CO1,1.6511,77.5,-0.2611,-0.0042,0.2569,0.109225,33.095,-420.515966,-420.506442,-420.505498,-420.552609,9
56408,OC(C#N)C#CC1CC1,4.6336,81.11,-0.2615,-0.0094,0.252,0.123029,32.84,-400.705524,-400.696158,-400.695214,-400.74119,9
56409,OC(C#N)C#CC1CN1,3.7625,77.57,-0.2576,-0.0198,0.2378,0.111815,31.826,-416.742654,-416.733426,-416.732482,-416.778429,9
56410,OC(C#N)C#CC1CO1,3.5929,73.04,-0.2808,-0.0247,0.2561,0.098818,31.096,-436.620415,-436.61126,-436.610316,-436.6564,9
56411,CC(C#C)C#CCC#C,0.4268,88.69,-0.2527,0.0309,0.2836,0.131614,36.904,-347.453295,-347.442827,-347.441883,-347.491247,9
56412,CC(C#C)C#CCC#N,3.4184,83.48,-0.2691,0.0108,0.2799,0.121342,34.801,-363.560298,-363.550204,-363.549259,-363.59814,9
56413,CC(C#N)C#CCC#C,3.6348,83.43,-0.2687,0.0118,0.2805,0.12134,34.823,-363.56061,-363.550504,-363.54956,-363.598208,9
56414,CC(C#N)C#CCC#N,0.9305,78.29,-0.2924,-0.007,0.2854,0.111032,32.76,-379.666552,-379.656809,-379.655865,-379.704262,9
56415,NC(C#N)C#CCC#C,2.5874,80.18,-0.2717,0.0003,0.272,0.11047,34.327,-379.600027,-379.590051,-379.589107,-379.637243,9
56416,NC(C#N)C#CCC#N,2.9599,75.11,-0.2859,-0.0132,0.2727,0.100162,32.275,-395.70554,-395.695939,-395.694995,-395.742375,9
56417,OC(C#C)C#CCC#C,1.3884,80.7,-0.2595,0.0068,0.2663,0.10812,35.511,-383.372097,-383.361941,-383.360997,-383.409513,9
56418,OC(C#C)C#CCC#N,2.6487,75.89,-0.2758,-0.0066,0.2692,0.097855,33.392,-399.478374,-399.468604,-399.467659,-399.515683,9
56419,OC(C#N)C#CCC#C,3.6075,76.51,-0.2775,-0.0153,0.2622,0.09769,33.499,-399.47718,-399.467367,-399.466423,-399.514652,9
56420,OC(C#N)C#CCC#N,2.3695,71.46,-0.3051,-0.0289,0.2762,0.087369,31.449,-415.582069,-415.572629,-415.571685,-415.619093,9
56421,CC(C#C)C#CCC=O,2.2905,84.62,-0.2504,-0.0301,0.2203,0.131377,35.801,-384.635297,-384.624784,-384.62384,-384.67403,9
56422,CC(C#N)C#CCC=O,2.6533,79.53,-0.2628,-0.0392,0.2236,0.121089,33.757,-400.742135,-400.731985,-400.731041,-400.78024,9
56423,OC(C#C)C#CCC=O,1.5643,76.95,-0.2565,-0.0354,0.2211,0.107835,34.451,-420.553903,-420.543693,-420.542749,-420.591687,9
56424,OC(C#N)C#CCC=O,3.3459,72.25,-0.2703,-0.0459,0.2244,0.097392,32.47,-436.658442,-436.648564,-436.64762,-436.696639,9
56425,CC(=O)C(=O)C(O)C#C,2.3938,68.0,-0.2561,-0.0982,0.1579,0.107415,34.513,-457.747129,-457.737116,-457.736172,-457.783099,9
56426,CC(C#C)C(=O)C(C)=O,0.6992,75.45,-0.2423,-0.0892,0.1531,0.130876,36.106,-421.824538,-421.8141,-421.813156,-421.860984,9
56427,CC(C#C)C(=O)C(N)=N,2.5612,77.01,-0.249,-0.0588,0.1902,0.133377,36.279,-417.999193,-417.989163,-417.988218,-418.034524,9
56428,CC(C#C)C(=O)C(N)=O,1.5341,71.86,-0.2439,-0.0702,0.1737,0.121226,35.3,-437.900991,-437.891084,-437.89014,-437.936257,9
56429,CC(C#N)C(=O)C(N)=N,5.9707,71.88,-0.2675,-0.0755,0.192,0.123059,34.257,-434.107077,-434.097381,-434.096437,-434.142222,9
56430,NC(=N)C(=O)C(O)C#C,3.9601,69.54,-0.258,-0.0709,0.1871,0.11004,34.703,-453.921291,-453.911721,-453.910777,-453.955964,9
56431,NC(=N)C(=O)C(O)C#N,3.7884,64.58,-0.2664,-0.0994,0.1669,0.099462,32.801,-470.022521,-470.013279,-470.012334,-470.057185,9
56432,NC(=O)C(=O)C(O)C#C,3.2678,64.63,-0.256,-0.0829,0.173,0.097701,33.835,-473.822283,-473.812738,-473.811794,-473.857151,9
56433,CC(C#C)C(=O)C1CC1,2.8661,83.09,-0.2436,-0.0168,0.2269,0.15651,35.647,-385.864231,-385.854388,-385.853444,-385.899823,9
56434,CC(C#C)C(=O)C1CN1,2.1789,79.62,-0.2549,-0.031,0.2239,0.1456,34.469,-401.90379,-401.894185,-401.893241,-401.939044,9
56435,CC(C#C)C(=O)C1CO1,1.9264,74.92,-0.2475,-0.0359,0.2117,0.132253,34.083,-421.780179,-421.770588,-421.769644,-421.81527,9
56436,CC(C#C)C(=O)N1CC1,2.7342,79.13,-0.243,0.0028,0.2458,0.144983,34.615,-401.912032,-401.902373,-401.901429,-401.947665,9
56437,CC(C#N)C(=O)C1CC1,5.9979,77.93,-0.2648,-0.0344,0.2304,0.146234,33.585,-401.971788,-401.962301,-401.961357,-402.007206,9
56438,CC(C#N)C(=O)C1CN1,4.1859,74.63,-0.2731,-0.0489,0.2242,0.135275,32.434,-418.010481,-418.001223,-418.000278,-418.045579,9
56439,CC(C#N)C(=O)C1CO1,4.7157,69.8,-0.2733,-0.0554,0.2178,0.12195,32.002,-437.886597,-437.877371,-437.876427,-437.921563,9
56440,CC(C#N)C(=O)N1CC1,2.0973,74.35,-0.2654,-0.0142,0.2512,0.134792,32.533,-418.020251,-418.010961,-418.010017,-418.055621,9
56441,NC(C#C)C(=O)N1CC1,2.8673,75.71,-0.2421,-0.0057,0.2365,0.134392,34.084,-417.954671,-417.945126,-417.944182,-417.989506,9
56442,NC(C#N)C(=O)N1CC1,2.5125,70.86,-0.2663,-0.0254,0.2409,0.124206,31.947,-434.062116,-434.053034,-434.05209,-434.096573,9
56443,OC(C#C)C(=N)N1CC1,4.3258,76.32,-0.2548,0.0013,0.2561,0.134021,33.66,-417.93519,-417.925982,-417.925038,-417.969984,9
56444,OC(C#C)C(=O)C1CC1,3.3942,75.65,-0.2584,-0.034,0.2243,0.133336,33.767,-421.791852,-421.782607,-421.781663,-421.826644,9
56445,OC(C#C)C(=O)C1CN1,2.0994,71.92,-0.2674,-0.048,0.2194,0.122191,32.753,-437.829719,-437.820635,-437.819691,-437.864281,9
56446,OC(C#C)C(=O)C1CO1,3.1038,68.05,-0.2662,-0.0554,0.2109,0.108969,32.186,-457.70278,-457.693703,-457.692759,-457.737577,9
56447,OC(C#C)C(=O)N1CC1,4.0124,71.93,-0.2619,-0.0132,0.2487,0.121981,32.802,-437.836373,-437.827257,-437.826313,-437.870845,9
56448,OC(C#N)C(=N)N1CC1,6.1717,71.52,-0.2711,-0.0169,0.2541,0.123699,31.606,-434.042066,-434.033225,-434.032281,-434.076576,9
56449,OC(C#N)C(=O)C1CC1,4.3295,70.85,-0.2896,-0.0532,0.2364,0.122893,31.773,-437.897308,-437.888407,-437.887463,-437.931927,9
56450,OC(C#N)C(=O)C1CN1,2.5667,67.29,-0.2828,-0.0671,0.2157,0.111721,30.787,-453.934155,-453.925413,-453.924469,-453.968526,9
56451,OC(C#N)C(=O)C1CO1,2.0986,63.27,-0.2945,-0.0746,0.22,0.098485,30.22,-473.806874,-473.798137,-473.797193,-473.841499,9
56452,OC(C#N)C(=O)N1CC1,4.0513,67.11,-0.2857,-0.0321,0.2536,0.111624,30.73,-453.942492,-453.933755,-453.932811,-453.976724,9
56453,CC(C#C)C(=O)CC#C,1.8917,79.84,-0.2452,-0.0297,0.2155,0.131071,36.466,-384.639784,-384.629528,-384.628584,-384.676365,9
56454,CC(C#C)C(=O)CC#N,5.5228,75.61,-0.2681,-0.0435,0.2246,0.120603,34.432,-400.744606,-400.734708,-400.733763,-400.780687,9
56455,CC(C#N)C(=O)CC#C,2.6174,74.54,-0.2665,-0.0474,0.2191,0.12071,34.385,-400.74636,-400.736466,-400.735522,-400.782556,9
56456,OC(C#C)C(=O)CC#C,2.5889,72.28,-0.2608,-0.045,0.2158,0.107786,34.69,-420.562193,-420.552448,-420.551504,-420.59817,9
56457,OC(C#C)C(=O)CC#N,4.0466,68.47,-0.2829,-0.061,0.222,0.097103,32.766,-436.666759,-436.657289,-436.656345,-436.70258,9
56458,OC(C#N)C(=O)CC#C,3.4245,67.27,-0.2845,-0.0645,0.22,0.097321,32.674,-436.666838,-436.657472,-436.656528,-436.702195,9
56459,CC(C#C)C(=N)NC=O,4.1473,77.06,-0.2532,-0.0253,0.2279,0.134264,34.455,-418.00885,-417.999221,-417.998276,-418.044095,9
56460,CC(C#C)C(=O)CC=O,2.1982,75.95,-0.2512,-0.0448,0.2063,0.131154,35.197,-421.817311,-421.807084,-421.80614,-421.85431,9
56461,CC(C#C)C(=O)NC=N,1.4214,79.32,-0.2572,-0.0219,0.2353,0.134349,34.628,-418.01585,-418.006132,-418.005188,-418.051375,9
56462,CC(C#C)C(=O)NC=O,5.2231,73.76,-0.2516,-0.036,0.2157,0.121368,33.83,-437.903016,-437.893314,-437.89237,-437.938986,9
56463,CC(C#C)C(=O)OC=N,0.8597,74.11,-0.2688,-0.0309,0.238,0.120951,33.915,-437.882616,-437.872795,-437.871851,-437.918571,9
56464,CC(C#N)C(=N)NC=O,1.7745,71.82,-0.2689,-0.0394,0.2295,0.123833,32.508,-434.115019,-434.105694,-434.10475,-434.150253,9
56465,CC(C#N)C(=O)CC=O,3.8558,71.02,-0.2728,-0.0657,0.2071,0.120904,33.114,-437.921007,-437.911185,-437.910241,-437.957396,9
56466,CC(C#N)C(=O)NC=N,2.4192,74.39,-0.2753,-0.0361,0.2392,0.123892,32.691,-434.12098,-434.111566,-434.110622,-434.156388,9
56467,CC(C#N)C(=O)NC=O,2.2715,68.66,-0.2685,-0.0507,0.2177,0.110964,31.899,-454.008257,-453.99887,-453.997926,-454.043924,9
56468,CC(C#N)C(=O)OC=N,3.6806,69.13,-0.2931,-0.0467,0.2463,0.110556,31.896,-453.987935,-453.978462,-453.977518,-454.023728,9
56469,NC(C#C)C(=N)NC=O,3.7455,73.25,-0.2517,-0.0302,0.2215,0.123493,33.912,-434.051106,-434.041599,-434.040655,-434.085964,9
56470,NC(C#C)C(=O)NC=N,4.545,75.08,-0.2406,-0.0228,0.2177,0.123083,34.328,-434.045032,-434.0353,-434.034356,-434.080361,9
56471,NC(C#C)C(=O)NC=O,4.5671,69.99,-0.2492,-0.0405,0.2087,0.110553,33.339,-453.944216,-453.934643,-453.933699,-453.97946,9
56472,NC(C#C)C(=O)OC=N,1.4006,70.45,-0.2601,-0.0338,0.2263,0.110002,33.48,-453.923569,-453.913793,-453.912849,-453.959498,9
56473,NC(C#N)C(=N)NC=O,1.561,68.12,-0.2717,-0.0442,0.2275,0.112943,32.053,-450.156041,-450.146793,-450.145849,-450.190909,9
56474,NC(C#N)C(=O)NC=N,2.7782,70.67,-0.2715,-0.041,0.2306,0.112919,32.276,-450.160686,-450.151347,-450.150403,-450.195773,9
56475,NC(C#N)C(=O)NC=O,1.5276,65.03,-0.2679,-0.0556,0.2124,0.100034,31.472,-470.048132,-470.038837,-470.037893,-470.083318,9
56476,NC(C#N)C(=O)OC=N,2.5701,65.82,-0.282,-0.0513,0.2307,0.099804,31.392,-470.028501,-470.019199,-470.018255,-470.063813,9
56477,OC(C#C)C(=N)NC=O,3.832,69.97,-0.2536,-0.0278,0.2259,0.11084,32.969,-453.928024,-453.918749,-453.917805,-453.963056,9
56478,OC(C#C)C(=O)CC=O,1.3814,68.38,-0.2647,-0.0582,0.2065,0.107719,33.48,-457.740942,-457.731237,-457.730293,-457.777113,9
56479,OC(C#C)C(=O)NC=N,5.0727,71.4,-0.2573,-0.0321,0.2251,0.110493,33.077,-453.925769,-453.916423,-453.915479,-453.960704,9
56480,OC(C#C)C(=O)NC=O,4.7171,66.43,-0.2672,-0.0503,0.2169,0.097939,32.133,-473.824272,-473.815069,-473.814125,-473.85915,9
56481,OC(C#C)C(=O)OC=N,1.8267,66.83,-0.2781,-0.042,0.2361,0.097499,32.43,-473.803064,-473.793635,-473.792691,-473.838333,9
56482,OC(C#N)C(=N)NC=O,5.3906,64.99,-0.2721,-0.0446,0.2274,0.100397,31.044,-470.03141,-470.022486,-470.021542,-470.066009,9
56483,OC(C#N)C(=O)NC=N,4.117,66.34,-0.2779,-0.0482,0.2297,0.099959,31.171,-470.030065,-470.021024,-470.02008,-470.064929,9
56484,OC(C#N)C(=O)NC=O,3.0477,61.49,-0.2879,-0.0668,0.2211,0.087372,30.261,-489.927469,-489.918564,-489.91762,-489.962279,9
56485,OC(C#N)C(=O)OC=N,4.0206,62.04,-0.3061,-0.06,0.2462,0.086982,30.473,-489.906413,-489.897337,-489.896393,-489.941484,9
56486,CC(C#C)C(C#C)C#C,0.5013,85.82,-0.2575,0.0242,0.2817,0.130874,37.628,-347.446788,-347.436556,-347.435612,-347.481796,9
56487,CC(C#C)C(C#C)C#N,3.9375,80.88,-0.2764,0.0043,0.2807,0.120649,35.461,-363.553088,-363.543231,-363.542287,-363.58793,9
56488,CC(C#C)C(C#N)C#N,4.3696,75.69,-0.2931,-0.0179,0.2752,0.110202,33.489,-379.65591,-379.64638,-379.645436,-379.690609,9
56489,CC(C#N)C(C#C)C#C,3.6688,80.56,-0.2778,0.0091,0.287,0.120631,35.502,-363.554124,-363.544242,-363.543298,-363.588998,9
56490,CC(C#N)C(C#C)C#N,6.0411,75.61,-0.3054,-0.0119,0.2935,0.11028,33.453,-379.657563,-379.648032,-379.647087,-379.692281,9
56491,NC(C#C)C(C#C)C#N,4.05,77.52,-0.2621,0.0083,0.2704,0.109661,35.113,-379.594091,-379.584243,-379.583299,-379.629025,9
56492,NC(C#N)C(C#C)C#C,4.2269,76.63,-0.2668,0.0023,0.2691,0.109912,34.827,-379.596586,-379.586918,-379.585974,-379.631169,9
56493,NC(C#N)C(C#C)C#N,5.3832,72.37,-0.2876,-0.0085,0.2791,0.099261,33.134,-395.697967,-395.688474,-395.68753,-395.732704,9
56494,OC(C#C)C(C#C)C#C,1.3797,78.29,-0.2641,0.0149,0.2789,0.107484,36.048,-383.369246,-383.359358,-383.358414,-383.403977,9
56495,OC(C#C)C(C#C)C#N,3.4052,74.04,-0.2805,0.0005,0.2811,0.096906,34.261,-399.473073,-399.463405,-399.462461,-399.507872,9
56496,OC(C#N)C(C#C)C#C,3.1926,73.2,-0.2847,-0.003,0.2817,0.09717,33.914,-399.474276,-399.464772,-399.463828,-399.508818,9
56497,OC(C#N)C(C#C)C#N,4.8298,68.9,-0.3026,-0.0206,0.282,0.086473,32.274,-415.574551,-415.565237,-415.564293,-415.609168,9
56498,CC(C#C)C(C)(C)C#C,0.0781,90.37,-0.2549,0.0393,0.2942,0.177756,41.236,-349.896885,-349.885974,-349.88503,-349.931857,9
56499,CC(C#C)C(C)(C)C#N,3.5293,84.76,-0.2773,0.0226,0.2999,0.167506,39.144,-366.00574,-365.995154,-365.99421,-366.040608,9
56500,CC(C#C)C(C)(N)C#N,2.4647,81.59,-0.2659,0.0237,0.2896,0.15653,38.734,-382.049176,-382.038706,-382.037762,-382.083949,9
56501,CC(C#C)C(C)(O)C#C,1.4717,83.33,-0.2553,0.0306,0.2859,0.153851,40.103,-385.822444,-385.81171,-385.810766,-385.857396,9
56502,CC(C#C)C(C)(O)C#N,2.8742,77.93,-0.2765,0.0131,0.2896,0.143494,38.028,-401.929131,-401.918752,-401.917808,-401.963951,9
56503,CC(C#N)C(C)(C)C#C,3.4554,84.85,-0.2765,0.0216,0.2981,0.167516,39.125,-366.005604,-365.995039,-365.994094,-366.040464,9
56504,CC(C#N)C(C)(C)C#N,0.4671,79.37,-0.3248,0.0038,0.3286,0.157192,37.099,-382.112681,-382.102429,-382.101485,-382.14744,9
56505,CC(C#N)C(C)(N)C#C,4.645,81.61,-0.2578,0.0237,0.2814,0.15666,38.657,-382.049811,-382.039364,-382.038419,-382.084552,9
56506,CC(C#N)C(C)(N)C#N,1.3809,76.28,-0.2833,0.0059,0.2892,0.14625,36.672,-398.156552,-398.146434,-398.14549,-398.191153,9
56507,CC(C#N)C(C)(O)C#C,4.7727,77.94,-0.2823,0.0148,0.297,0.143571,38.011,-401.930914,-401.920519,-401.919575,-401.965746,9
56508,CC(C#N)C(C)(O)C#N,1.3115,72.68,-0.3155,-0.004,0.3116,0.133152,35.996,-418.035524,-418.025481,-418.024537,-418.070204,9
56509,CC(C)(C#C)C(N)C#N,2.2751,81.59,-0.2641,0.0202,0.2843,0.156591,38.749,-382.046494,-382.03599,-382.035046,-382.081306,9
56510,CC(C)(C#C)C(O)C#C,1.7397,83.24,-0.2556,0.0249,0.2804,0.154013,40.069,-385.818787,-385.808025,-385.807081,-385.85371,9
56511,CC(C)(C#C)C(O)C#N,2.8468,77.87,-0.2754,0.0059,0.2812,0.143701,37.978,-401.924803,-401.914426,-401.913481,-401.959556,9
56512,CC(C)(C#N)C(N)C#C,3.507,81.22,-0.2543,0.0171,0.2715,0.156597,38.681,-382.048552,-382.038105,-382.037161,-382.083256,9
56513,CC(C)(C#N)C(N)C#N,1.3639,76.22,-0.2839,0.0034,0.2874,0.146298,36.719,-398.154118,-398.143946,-398.143001,-398.188773,9
56514,CC(C)(C#N)C(O)C#C,5.1286,77.74,-0.2829,0.009,0.2919,0.143759,37.972,-401.927245,-401.91682,-401.915876,-401.962036,9
56515,CC(C)(C#N)C(O)C#N,2.086,72.52,-0.3157,-0.0112,0.3045,0.133386,35.938,-418.031195,-418.02115,-418.020206,-418.065806,9
56516,CC(N)(C#C)C(N)C#N,3.4744,78.48,-0.2523,0.0222,0.2746,0.145618,38.366,-398.090696,-398.080249,-398.079305,-398.1255,9
56517,CC(N)(C#C)C(O)C#N,3.9589,74.81,-0.2594,0.0105,0.2699,0.132677,37.627,-417.968867,-417.958528,-417.957584,-418.003631,9
56518,CC(N)(C#N)C(N)C#C,5.3464,78.17,-0.2512,0.0155,0.2667,0.145696,38.301,-398.091094,-398.080711,-398.079767,-398.125723,9
56519,CC(N)(C#N)C(N)C#N,2.2977,72.84,-0.2722,-0.0022,0.27,0.135015,36.458,-414.19793,-414.18785,-414.186906,-414.23249,9
56520,CC(N)(C#N)C(O)C#C,5.3629,74.4,-0.2577,0.0038,0.2615,0.132773,37.544,-417.970141,-417.959862,-417.958918,-418.00476,9
56521,CC(N)(C#N)C(O)C#N,1.8647,69.51,-0.2865,-0.0081,0.2784,0.122311,35.622,-434.074931,-434.064947,-434.064003,-434.1095,9
56522,CC(O)(C#C)C(N)C#N,3.863,74.34,-0.2593,0.0124,0.2717,0.132997,37.255,-417.973835,-417.963739,-417.962794,-418.008326,9
56523,CC(O)(C#C)C(O)C#C,0.2736,76.39,-0.2548,0.0194,0.2743,0.130019,39.019,-421.743622,-421.732977,-421.732033,-421.778598,9
56524,CC(O)(C#C)C(O)C#N,3.6891,71.13,-0.278,0.0009,0.2789,0.119783,36.875,-437.849246,-437.83903,-437.838086,-437.883972,9
56525,CC(O)(C#N)C(N)C#C,3.6849,74.24,-0.2628,0.0145,0.2773,0.133069,37.159,-417.975003,-417.964885,-417.96394,-418.009515,9
56526,CC(O)(C#N)C(N)C#N,5.2864,69.43,-0.2808,-0.0057,0.2751,0.122401,35.37,-434.077239,-434.067439,-434.066495,-434.111619,9
56527,CC(O)(C#N)C(O)C#C,4.1452,71.03,-0.2787,0.0005,0.2792,0.119704,36.916,-437.84969,-437.839429,-437.838485,-437.884463,9
56528,CC(O)(C#N)C(O)C#N,0.7178,65.93,-0.307,-0.0194,0.2875,0.109407,34.834,-453.952941,-453.943101,-453.942157,-453.987452,9
56529,CC(C#C)C(C)(C)C=O,2.147,84.32,-0.251,-0.0251,0.2259,0.177783,39.983,-387.07603,-387.065184,-387.06424,-387.111273,9
56530,CC(C#C)C(C)(O)C=O,2.3151,77.45,-0.2557,-0.0332,0.2225,0.153863,38.823,-423.005733,-422.995052,-422.994108,-423.041193,9
56531,CC(C#N)C(C)(C)C=O,2.9953,79.08,-0.2676,-0.0388,0.2289,0.167551,37.89,-403.18503,-403.174536,-403.173592,-403.220135,9
56532,CC(C#N)C(C)(O)C=O,1.7505,72.17,-0.2725,-0.0473,0.2251,0.143524,36.847,-439.113435,-439.103089,-439.102145,-439.148621,9
56533,CC(C)(C=O)C(O)C#C,3.3832,77.35,-0.2456,-0.0245,0.2211,0.154034,38.876,-422.998355,-422.987555,-422.986611,-423.034077,9
56534,CC(C)(C=O)C(O)C#N,1.9147,72.16,-0.2623,-0.041,0.2213,0.1437,36.815,-439.103264,-439.092854,-439.091909,-439.138785,9
56535,CC(O)(C=O)C(O)C#C,3.6696,70.68,-0.255,-0.0339,0.2211,0.130169,37.625,-458.925455,-458.91498,-458.914035,-458.960772,9
56536,CC(O)(C=O)C(O)C#N,3.2783,65.22,-0.2713,-0.0585,0.2128,0.121069,34.4,-475.036644,-475.027101,-475.026157,-475.070786,9
56537,CC(=O)C(O)C(O)C#C,2.7058,71.8,-0.257,-0.032,0.2251,0.131208,36.657,-458.937005,-458.926717,-458.925773,-458.972732,9
56538,CC(=O)C(O)C(O)C#N,4.3332,66.51,-0.2817,-0.0485,0.2333,0.120875,34.577,-475.041652,-475.03177,-475.030825,-475.077095,9
56539,CC(C#C)C(C)C(C)=O,2.4516,84.38,-0.241,-0.0116,0.2294,0.178012,39.766,-387.086319,-387.075235,-387.074291,-387.122857,9
56540,CC(C#C)C(C)C(N)=O,2.9588,80.84,-0.2435,0.0248,0.2682,0.168271,38.957,-403.15845,-403.147771,-403.146827,-403.194736,9
56541,CC(C#C)C([NH3+])C([O-])=O,4.3288,73.33,-0.2572,0.0082,0.2654,0.146111,35.919,-439.088321,-439.07851900000003,-439.077575,-439.123186,9
56542,CC(C#C)C(O)C(C)=O,2.7762,78.14,-0.2568,-0.0341,0.2227,0.154743,37.923,-423.014522,-423.003978,-423.003034,-423.050277,9
56543,CC(C#C)C(O)C(N)=O,3.9186,74.31,-0.2533,0.0076,0.2609,0.144627,37.511,-439.086957,-439.076641,-439.075697,-439.122406,9
56544,CC(C#C)N(C)C(C)=O,3.287,82.75,-0.239,0.0254,0.2644,0.167365,38.53,-403.146365,-403.135433,-403.134488,-403.183243,9
56545,CC(C#C)N(C)C(N)=O,3.4385,78.71,-0.2352,0.0393,0.2745,0.156876,38.0,-419.209779,-419.199101,-419.198157,-419.246522,9
56546,CC(C#N)C(C)C(C)=O,4.3614,79.26,-0.2549,-0.025,0.2299,0.167729,37.676,-403.194825,-403.184056,-403.183112,-403.23168,9
56547,CC(C#N)C(C)C(N)=O,2.9652,75.78,-0.2559,0.0108,0.2667,0.158037,36.88,-419.267387,-419.257066,-419.256122,-419.303317,9
56548,CC(C#N)C(N)C(N)=O,3.8137,72.56,-0.2477,0.0008,0.2485,0.147182,36.468,-435.311521,-435.301371,-435.300426,-435.346942,9
56549,CC(C#N)C(O)C(C)=O,4.9358,72.79,-0.2856,-0.0485,0.2371,0.144442,35.841,-439.122257,-439.112047,-439.111102,-439.157944,9
56550,CC(C#N)C(O)C(N)=O,5.7041,69.08,-0.2807,-0.0081,0.2726,0.134615,35.235,-455.194809,-455.184964,-455.18402,-455.229933,9
56551,CC(C#N)N(C)C(C)=O,4.2315,77.59,-0.2576,0.01,0.2676,0.156889,36.539,-419.254158,-419.243568,-419.242624,-419.290565,9
56552,CC(C#N)N(C)C(N)=O,3.8724,73.62,-0.2545,0.0211,0.2756,0.146609,35.97,-435.317315,-435.30706,-435.306115,-435.353255,9
56553,CC(C([NH3+])C#C)C([O-])=O,5.9256,74.41,-0.2515,0.0125,0.2641,0.146237,35.474,-439.088098,-439.078472,-439.077527,-439.122787,9
56554,CC(C(N)C#N)C(N)=O,4.1089,73.41,-0.25,0.0088,0.2587,0.147562,35.848,-435.31197,-435.302055,-435.301111,-435.347694,9
56555,CC(C(O)C#C)C(C)=O,3.512,78.29,-0.2427,-0.0154,0.2273,0.154466,38.527,-423.010029,-422.999211,-422.998267,-423.046191,9
56556,CC(C(O)C#C)C(N)=O,3.5362,74.63,-0.2412,0.0126,0.2539,0.144927,37.333,-439.083329,-439.073128,-439.072184,-439.119088,9
56557,CC(C(O)C#N)C(C)=O,3.7714,72.99,-0.2606,-0.0313,0.2293,0.144043,36.467,-439.115537,-439.105047,-439.104103,-439.151978,9
56558,CC(C(O)C#N)C(N)=O,5.0231,69.41,-0.2624,0.0047,0.2671,0.133885,36.094,-455.187776,-455.177462,-455.176518,-455.223573,9
56559,NC(=O)C(O)C(O)C#C,3.4803,67.91,-0.2601,0.008,0.268,0.121822,35.374,-475.013343,-475.003757,-475.002812,-475.047895,9
56560,NC(=O)C(O)C(O)C#N,4.9783,62.76,-0.2808,-0.0114,0.2694,0.111394,33.419,-491.117408,-491.108165,-491.107221,-491.151765,9
56561,NC(C#C)C(N)C(N)=O,3.3243,74.92,-0.2251,0.0303,0.2553,0.147557,37.227,-435.248239,-435.238065,-435.237121,-435.283469,9
56562,NC(C([NH3+])C#C)C([O-])=O,6.1104,71.15,-0.2367,0.0058,0.2425,0.135179,35.243,-455.131574,-455.122029,-455.121085,-455.165935,9
56563,[NH3+]C(C#C)C(O)C([O-])=O,4.5974,67.41,-0.2542,0.0073,0.2615,0.122937,33.968,-475.010004,-475.000668,-474.999724,-475.044435,9
56564,NC(C#N)C(N)C(N)=O,5.4693,69.24,-0.2495,-0.0022,0.2473,0.136326,35.993,-451.354096,-451.343942,-451.342998,-451.389827,9
56565,NC(C#N)C(O)C(N)=O,6.002,65.66,-0.2632,-0.0137,0.2495,0.123655,34.717,-471.236352,-471.226613,-471.225668,-471.271627,9
56566,[NH3+]C(C(O)C#C)C([O-])=O,4.6131,66.55,-0.2593,-0.0061,0.2532,0.122962,33.819,-475.013609,-475.004423,-475.003479,-475.047838,9
56567,NC(C(O)C#N)C(N)=O,3.7568,66.18,-0.2518,-0.0045,0.2473,0.123864,34.752,-471.234859,-471.225281,-471.224337,-471.26952,9
56568,CC(C#C)C(C)C1CC1,0.5895,91.06,-0.2524,0.0575,0.3099,0.203286,39.607,-351.114525,-351.104023,-351.103078,-351.149969,9
56569,CC(C#C)C(C)C1CO1,1.5087,83.64,-0.2614,0.0492,0.3106,0.179384,37.852,-387.038408,-387.028125,-387.027181,-387.073805,9
56570,CC(C#C)C(C)N1CC1,1.0441,88.81,-0.2364,0.0581,0.2945,0.191678,38.508,-367.152729,-367.142464,-367.14152,-367.187662,9
56571,CC(C#C)C(O)C1CC1,2.0743,84.67,-0.249,0.058,0.3069,0.17966,38.501,-387.039919,-387.029477,-387.028533,-387.075595,9
56572,CC(C#C)C(O)C1CN1,2.1465,80.94,-0.2408,0.0405,0.2813,0.169405,36.775,-403.085628,-403.075791,-403.074847,-403.120154,9
56573,CC(C#C)C(O)C1CO1,1.8814,77.33,-0.2534,0.0545,0.3079,0.156591,35.912,-422.965508,-422.955807,-422.954863,-423.000123,9
56574,CC(C#N)C(C)C1CC1,3.857,85.97,-0.2836,0.0395,0.3231,0.193077,37.513,-367.2248,-367.214636,-367.213692,-367.260132,9
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56628,CC(C#C)C1(C)CN1C,1.1792,88.27,-0.2228,0.0498,0.2726,0.190688,39.706,-367.153047,-367.142424,-367.14148,-367.188099,9
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56685,NC(C#N)C1(N)COC1,3.6712,71.38,-0.2584,0.0178,0.2761,0.148072,34.072,-435.236549,-435.227294,-435.226349,-435.270547,9
56686,NC(C#N)C1(O)CCC1,5.6946,75.02,-0.2576,0.0264,0.284,0.158896,35.321,-419.199769,-419.190341,-419.189397,-419.233693,9
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56690,OC(C#C)C1(O)COC1,2.763,69.5,-0.2515,0.0139,0.2655,0.132771,34.515,-458.890211,-458.88083,-458.879886,-458.924508,9
56691,OC(C#N)C1(O)CCC1,5.1092,71.46,-0.2879,0.0219,0.3098,0.146428,34.223,-439.081632,-439.072486,-439.071542,-439.115365,9
56692,OC(C#N)C1(O)CNC1,3.3375,68.53,-0.2408,0.0049,0.2456,0.135353,33.259,-455.118406,-455.109423,-455.108479,-455.152042,9
56693,OC(C#N)C1(O)COC1,4.025,64.41,-0.2737,0.012,0.2857,0.122502,32.432,-474.996607,-474.987621,-474.986677,-475.030515,9
56694,CC(C#C)C1(CC1)C#C,0.8773,86.96,-0.2445,0.0427,0.2871,0.155692,37.376,-348.67634,-348.666456,-348.665512,-348.710771,9
56695,CC(C#C)C1(CC1)C#N,4.0327,81.7,-0.273,0.0257,0.2986,0.145557,35.134,-364.784235,-364.774719,-364.773775,-364.818566,9
56696,CC(C#C)C1(CN1)C#C,1.7103,84.07,-0.2458,0.0282,0.274,0.144706,36.197,-364.715828,-364.706236,-364.705292,-364.749922,9
56697,CC(C#C)C1(CN1)C#N,4.6891,78.43,-0.2735,0.0109,0.2844,0.13441,34.088,-380.822422,-380.813171,-380.812227,-380.856403,9
56698,CC(C#C)C1(CO1)C#C,1.5905,80.3,-0.2604,0.0208,0.2812,0.131684,35.564,-384.596576,-384.587007,-384.586063,-384.630828,9
56699,CC(C#C)C1(CO1)C#N,3.4888,74.89,-0.2816,-0.0007,0.2809,0.121321,33.511,-400.701089,-400.691853,-400.690909,-400.735207,9
56700,CC(C#N)C1(CC1)C#C,4.0946,81.9,-0.2577,0.0257,0.2833,0.145406,35.277,-364.784787,-364.775249,-364.774305,-364.819119,9
56701,CC(C#N)C1(CC1)C#N,5.7974,76.65,-0.3047,0.0074,0.3121,0.135262,33.092,-380.890286,-380.881115,-380.880171,-380.924468,9
56702,CC(C#N)C1(CN1)C#C,2.8533,78.67,-0.2603,0.0095,0.2698,0.134313,34.18,-380.822619,-380.81334,-380.812396,-380.856649,9
56703,CC(C#N)C1(CN1)C#N,1.5233,73.16,-0.2884,-0.0086,0.2798,0.123925,32.154,-396.92735,-396.918392,-396.917448,-396.961278,9
56704,CC(C#N)C1(CO1)C#C,3.9892,74.96,-0.2796,0.006,0.2857,0.121419,33.468,-400.704014,-400.694789,-400.693845,-400.738132,9
56705,CC(C#N)C1(CO1)C#N,0.8534,69.66,-0.3154,-0.0163,0.2991,0.110979,31.49,-416.80655,-416.797643,-416.796699,-416.840538,9
56706,NC(C#C)C1(CC1)C#N,3.5132,78.25,-0.2569,0.0199,0.2769,0.134666,34.643,-380.826068,-380.81667,-380.815726,-380.860336,9
56707,NC(C#C)C1(CN1)C#N,5.9564,75.36,-0.2661,0.0096,0.2757,0.123536,33.658,-396.863354,-396.854189,-396.853245,-396.897244,9
56708,NC(C#C)C1(CO1)C#N,3.8232,71.29,-0.2661,-0.0078,0.2584,0.110581,32.981,-416.74258,-416.733535,-416.732591,-416.776508,9
56709,NC(C#N)C1(CC1)C#C,4.715,78.46,-0.261,0.0193,0.2803,0.134556,34.77,-380.825876,-380.816467,-380.815523,-380.860078,9
56710,NC(C#N)C1(CC1)C#N,5.7819,73.28,-0.2785,0.0017,0.2802,0.124324,32.656,-396.930975,-396.921923,-396.920978,-396.965038,9
56711,NC(C#N)C1(CN1)C#C,1.8406,75.57,-0.2586,0.0075,0.2661,0.123332,33.816,-396.862647,-396.85344,-396.852496,-396.896621,9
56712,NC(C#N)C1(CN1)C#N,0.7496,69.72,-0.2873,-0.0124,0.2749,0.112958,31.753,-412.967811,-412.958957,-412.958012,-413.001642,9
56713,NC(C#N)C1(CO1)C#C,2.7658,71.7,-0.2724,0.0098,0.2822,0.110628,32.965,-416.744928,-416.735835,-416.734891,-416.778971,9
56714,NC(C#N)C1(CO1)C#N,1.2981,66.49,-0.2908,-0.0121,0.2787,0.100191,30.996,-432.847728,-432.838965,-432.838021,-432.881583,9
56715,OC(C#C)C1(CC1)C#C,1.1982,80.14,-0.2457,0.021,0.2667,0.132092,36.157,-384.598698,-384.589024,-384.58808,-384.633043,9
56716,OC(C#C)C1(CC1)C#N,3.8216,74.91,-0.2828,0.0053,0.2881,0.122038,33.87,-400.706035,-400.69677,-400.695826,-400.74018,9
56717,OC(C#C)C1(CN1)C#C,0.2282,76.51,-0.2556,0.0156,0.2712,0.120947,34.909,-400.636107,-400.626703,-400.625759,-400.670283,9
56718,OC(C#C)C1(CN1)C#N,3.6955,71.32,-0.2786,-0.002,0.2766,0.110549,32.898,-416.741495,-416.732371,-416.731427,-416.775682,9
56719,OC(C#C)C1(CO1)C#C,1.4073,72.62,-0.2672,0.0064,0.2736,0.10802,34.283,-420.517337,-420.507941,-420.506997,-420.551627,9
56720,OC(C#C)C1(CO1)C#N,2.3872,67.67,-0.2859,-0.013,0.2729,0.097608,32.273,-436.620988,-436.611896,-436.610951,-436.655214,9
56721,OC(C#N)C1(CC1)C#C,3.807,75.08,-0.2688,0.0099,0.2787,0.121905,33.848,-400.705847,-400.696622,-400.695678,-400.739976,9
56722,OC(C#N)C1(CC1)C#N,4.8462,69.85,-0.3122,-0.0094,0.3028,0.111579,31.798,-416.809924,-416.801014,-416.800069,-416.843986,9
56723,OC(C#N)C1(CN1)C#C,2.0887,71.82,-0.2672,-0.0028,0.2644,0.110528,32.997,-416.740332,-416.731254,-416.73031,-416.774278,9
56724,OC(C#N)C1(CN1)C#N,1.9856,66.41,-0.2981,-0.0212,0.2769,0.100202,30.912,-432.844049,-432.835349,-432.834405,-432.87778,9
56725,OC(C#N)C1(CO1)C#C,3.4482,67.94,-0.2847,-0.0024,0.2823,0.097962,31.987,-436.622302,-436.61341,-436.612466,-436.656382,9
56726,OC(C#N)C1(CO1)C#N,1.5018,62.73,-0.3212,-0.0231,0.2981,0.087449,30.06,-452.723731,-452.715143,-452.714199,-452.757646,9
56727,CC(C#C)C1(CC1)C=O,2.6197,81.69,-0.2467,-0.024,0.2226,0.156009,35.982,-385.858369,-385.848596,-385.847652,-385.892997,9
56728,CC(C#C)C1(CN1)C=O,2.5244,78.05,-0.2509,-0.029,0.2219,0.145013,34.917,-401.899953,-401.890488,-401.889544,-401.934117,9
56729,CC(C#C)C1(CO1)C=O,1.7589,74.67,-0.258,-0.0427,0.2152,0.131969,34.284,-421.779178,-421.769729,-421.768785,-421.813588,9
56730,CC(C#N)C1(CC1)C=O,5.7429,76.75,-0.2638,-0.0323,0.2315,0.145894,33.849,-401.966333,-401.957018,-401.956074,-402.000462,9
56731,CC(C#N)C1(CN1)C=O,1.1691,72.88,-0.2662,-0.0435,0.2227,0.1346,32.932,-418.006916,-417.997756,-417.996812,-418.04104,9
56732,CC(C#N)C1(CO1)C=O,2.3432,69.54,-0.2775,-0.0574,0.2201,0.121677,32.22,-437.886518,-437.877403,-437.876459,-437.920836,9
56733,OC(C#C)C1(CC1)C=O,2.1548,75.0,-0.2513,-0.0183,0.233,0.132571,34.613,-421.781724,-421.772256,-421.771312,-421.816088,9
56734,OC(C#C)C1(CN1)C=O,2.4526,71.03,-0.2563,-0.0418,0.2145,0.121702,33.179,-437.821511,-437.812474,-437.81153,-437.855369,9
56735,OC(C#C)C1(CO1)C=O,1.8547,67.52,-0.2614,-0.0533,0.2081,0.108801,32.552,-457.700756,-457.691781,-457.690837,-457.734542,9
56736,OC(C#N)C1(CC1)C=O,5.3783,69.83,-0.2788,-0.0481,0.2307,0.122812,31.961,-437.890392,-437.881614,-437.880669,-437.924035,9
56737,OC(C#N)C1(CN1)C=O,2.173,66.14,-0.2702,-0.0452,0.225,0.110694,31.797,-453.923125,-453.914136,-453.913192,-453.957163,9
56738,OC(C#N)C1(CO1)C=O,3.1649,62.56,-0.2829,-0.062,0.221,0.098176,30.741,-473.804103,-473.795335,-473.794391,-473.838226,9
56739,CC(C#C)C12CC(C1)C2,0.531,88.24,-0.2566,0.0563,0.3128,0.181955,34.57,-349.877142,-349.868309,-349.867365,-349.910699,9
56740,CC(C#C)C12CC(C1)O2,1.8707,81.11,-0.236,0.0519,0.2878,0.157198,33.642,-385.790159,-385.781421,-385.780477,-385.82366,9
56741,CC(C#C)C12CN(C1)C2,1.6822,84.31,-0.2263,0.049,0.2752,0.170372,33.737,-365.900313,-365.891561,-365.890617,-365.933971,9
56742,CC(C#N)C12CC(C1)C2,3.9011,83.1,-0.2999,0.0375,0.3375,0.171791,32.452,-365.986213,-365.977735,-365.976791,-366.019646,9
56743,CC(C#N)C12CC(C1)O2,4.7128,75.99,-0.2504,0.0325,0.2829,0.146965,31.555,-401.898162,-401.889772,-401.888828,-401.931532,9
56744,CC(C#N)C12CN(C1)C2,3.5528,79.35,-0.2415,0.0298,0.2712,0.160122,31.666,-382.008577,-382.000163,-381.999219,-382.042151,9
56745,NC(C#N)C12CC(C1)C2,4.5465,79.5,-0.259,0.0222,0.2812,0.16085,32.045,-382.025698,-382.017306,-382.016361,-382.059013,9
56746,NC(C#N)C12CC(C1)N2,4.5016,76.02,-0.2537,0.0206,0.2742,0.14946,31.33,-398.061084,-398.052821,-398.051877,-398.094202,9
56747,NC(C#N)C12CC(C1)O2,3.4495,72.2,-0.2571,0.0153,0.2724,0.136127,31.071,-417.939276,-417.931003,-417.930058,-417.97254,9
56748,NC(C#N)C12CN(C1)C2,2.6168,76.07,-0.2408,0.0184,0.2592,0.149409,31.165,-398.050155,-398.04187,-398.040925,-398.083566,9
56749,OC(C#C)C12CC(C1)C2,1.4115,81.1,-0.2608,0.0306,0.2915,0.158434,33.293,-385.798448,-385.789837,-385.788893,-385.831875,9
56750,OC(C#C)C12CC(C1)O2,1.9944,73.96,-0.2403,0.0211,0.2614,0.133558,32.408,-421.709599,-421.701035,-421.700091,-421.74314,9
56751,OC(C#C)C12CN(C1)C2,1.4665,77.24,-0.2277,0.0224,0.2501,0.146821,32.483,-401.820785,-401.812245,-401.811301,-401.854315,9
56752,OC(C#N)C12CC(C1)C2,3.5073,76.09,-0.2917,0.0106,0.3023,0.1482,31.213,-401.905119,-401.896887,-401.895943,-401.938351,9
56753,OC(C#N)C12CC(C1)N2,4.028,72.51,-0.2638,0.0138,0.2776,0.137017,30.2,-417.94143,-417.933478,-417.932534,-417.974292,9
56754,OC(C#N)C12CC(C1)O2,4.6618,68.84,-0.2635,0.0105,0.274,0.123587,30.069,-437.817878,-437.809876,-437.808931,-437.850803,9
56755,OC(C#N)C12CN(C1)C2,2.2947,72.38,-0.2449,0.0015,0.2464,0.136487,30.461,-417.926464,-417.918284,-417.91734,-417.959837,9
56756,CC(C#C)C12CC1CC2,0.4663,87.93,-0.2469,0.0545,0.3014,0.181404,35.543,-349.897263,-349.888063,-349.887119,-349.931081,9
56757,CC(C#C)C12CC1CO2,1.1461,80.73,-0.2343,0.0477,0.282,0.15731,34.052,-385.814484,-385.805526,-385.804582,-385.848159,9
56758,CC(C#C)C12CC1OC2,1.7046,80.23,-0.2331,0.0479,0.281,0.157248,33.997,-385.809739,-385.800771,-385.799827,-385.843542,9
56759,CC(C#C)C12CCC1N2,1.2491,84.08,-0.2508,0.0557,0.3065,0.170043,34.698,-365.942025,-365.93294,-365.931996,-365.975895,9
56760,CC(C#C)C12CCC1O2,1.2896,80.45,-0.2503,0.049,0.2993,0.15706,34.202,-385.822873,-385.813832,-385.812888,-385.856744,9
56761,CC(C#N)C12CC1CC2,3.7869,82.73,-0.2633,0.0363,0.2996,0.171212,33.436,-366.006166,-365.997307,-365.996362,-366.039921,9
56762,CC(C#N)C12CC1CO2,2.6683,75.69,-0.2493,0.0283,0.2776,0.147052,31.975,-401.922421,-401.913806,-401.912862,-401.955978,9
56763,CC(C#N)C12CC1OC2,3.3153,75.2,-0.2468,0.0292,0.2759,0.147033,31.9,-401.917567,-401.908947,-401.908003,-401.951255,9
56764,CC(C#N)C12CCC1N2,3.4153,79.02,-0.2673,0.037,0.3043,0.159812,32.611,-382.050953,-382.042219,-382.041275,-382.08468,9
56765,CC(C#N)C12CCC1O2,2.1935,75.48,-0.2665,0.0295,0.2959,0.146778,32.139,-401.930819,-401.922116,-401.921172,-401.964584,9
56766,CC(C#N)C12CN1CC2,5.0944,79.06,-0.2446,0.0336,0.2782,0.159594,32.554,-382.042639,-382.033946,-382.033002,-382.076187,9
56767,NC(C#N)C12CC1CC2,4.4908,79.16,-0.2515,0.0224,0.2739,0.160382,32.971,-382.045946,-382.037202,-382.036257,-382.079563,9
56768,NC(C#N)C12CC1CN2,2.6818,76.09,-0.234,0.0245,0.2585,0.149155,32.185,-398.086771,-398.078223,-398.077279,-398.120145,9
56769,NC(C#N)C12CC1CO2,3.6041,72.21,-0.2545,0.0152,0.2697,0.136279,31.438,-417.962513,-417.954043,-417.953099,-417.995945,9
56770,NC(C#N)C12CC1OC2,3.6489,71.68,-0.2465,0.014,0.2605,0.136121,31.475,-417.957031,-417.948509,-417.947565,-417.990615,9
56771,NC(C#N)C12CCC1N2,2.5271,75.71,-0.2641,0.0239,0.2879,0.149049,32.119,-398.090904,-398.082271,-398.081327,-398.124526,9
56772,NC(C#N)C12CCC1O2,1.0988,72.21,-0.2667,0.0171,0.2838,0.135882,31.703,-417.970199,-417.961579,-417.960635,-418.003911,9
56773,NC(C#N)C12CN1CC2,4.0297,75.83,-0.2456,0.0211,0.2667,0.148855,32.053,-398.084741,-398.076174,-398.07523,-398.118222,9
56774,OC(C#C)C12CC1CC2,1.1635,81.31,-0.252,0.0316,0.2837,0.157721,34.402,-385.818667,-385.809585,-385.808641,-385.852616,9
56775,OC(C#C)C12CC1CO2,1.949,73.96,-0.2462,0.0365,0.2828,0.133948,32.528,-421.735487,-421.726885,-421.725941,-421.768896,9
56776,OC(C#C)C12CC1OC2,1.9586,73.78,-0.2367,0.0226,0.2594,0.133492,32.88,-421.730386,-421.721493,-421.720549,-421.764414,9
56777,OC(C#C)C12CCC1N2,2.9008,77.29,-0.2602,0.0385,0.2987,0.147076,32.846,-401.86577,-401.857225,-401.856281,-401.899032,9
56778,OC(C#C)C12CCC1O2,1.993,73.59,-0.2637,0.0311,0.2947,0.133933,32.514,-421.744825,-421.736279,-421.735335,-421.778071,9
56779,OC(C#C)C12CN1CC2,2.391,76.49,-0.2444,0.0328,0.2772,0.14696,32.766,-401.859179,-401.850711,-401.849767,-401.892249,9
56780,OC(C#N)C12CC1CC2,3.5434,75.67,-0.2717,0.0128,0.2845,0.147757,32.122,-401.926244,-401.917687,-401.916743,-401.959717,9
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56881,CC(C#C)C1CC(C)O1,1.4025,83.93,-0.2436,0.052,0.2957,0.180131,36.878,-387.050986,-387.04109,-387.040146,-387.085778,9
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56888,CC(C#N)N1CC(O)C1,3.1577,75.98,-0.2452,0.0255,0.2707,0.158616,34.213,-419.190772,-419.181408,-419.180464,-419.22523,9
56889,CC1CC(C1)C(N)C#N,2.6686,82.5,-0.2672,0.0281,0.2953,0.183124,35.877,-383.273151,-383.263453,-383.262509,-383.307965,9
56890,CC1CC(C1)C(O)C#C,1.335,84.97,-0.2617,0.0338,0.2955,0.180254,37.365,-387.044311,-387.034301,-387.033357,-387.079417,9
56891,CC1CC(C1)C(O)C#N,3.6199,79.79,-0.2946,0.0136,0.3082,0.169944,35.324,-403.151229,-403.141572,-403.140628,-403.186199,9
56892,CC1CC(O1)C(N)C#N,2.5822,75.42,-0.26,0.0277,0.2877,0.159188,34.227,-419.20288,-419.193459,-419.192515,-419.237564,9
56893,CC1CC(O1)C(O)C#C,1.1684,78.04,-0.2425,0.0278,0.2703,0.156316,35.784,-422.970903,-422.961068,-422.960124,-423.00617,9
56894,CC1CC(O1)C(O)C#N,4.5745,72.87,-0.2625,0.007,0.2695,0.146018,33.724,-439.076567,-439.067111,-439.066167,-439.111645,9
56895,CN1CC(C1)C(O)C#N,3.1173,77.11,-0.2261,0.0074,0.2335,0.158413,34.179,-419.18427,-419.174773,-419.173828,-419.219119,9
56896,NC(C#N)C1CC(O)C1,4.6451,75.55,-0.2561,0.0288,0.2849,0.159382,34.716,-419.195475,-419.186128,-419.185184,-419.229809,9
56897,OC(C#C)C1CC(O)C1,2.7427,76.96,-0.2568,0.0444,0.3012,0.157873,35.065,-422.970875,-422.961832,-422.960887,-423.004421,9
56898,OC(C#N)C1CC(O)C1,3.7863,72.16,-0.2731,0.0157,0.2888,0.146757,33.832,-439.075302,-439.06614,-439.065196,-439.109515,9
56899,CC(C#C)C1CC1(C)C,0.5749,91.86,-0.2542,0.0555,0.3097,0.20249,40.574,-351.121626,-351.110852,-351.109908,-351.15704,9
56900,CC(C#C)C1CC1(C)O,1.7121,84.85,-0.2469,0.0543,0.3011,0.178652,39.486,-387.045979,-387.035475,-387.03453,-387.081192,9
56901,CC(C#C)C1OC1(C)C,1.2558,84.74,-0.2566,0.049,0.3056,0.178206,39.16,-387.052904,-387.042235,-387.041291,-387.088605,9
56902,CC(C#C)N1CC1(C)C,1.2157,88.84,-0.2265,0.0491,0.2756,0.190274,39.833,-367.157445,-367.146823,-367.145879,-367.192571,9
56903,CC(C#N)C1CC1(C)C,3.9012,86.73,-0.2761,0.0371,0.3132,0.192269,38.483,-367.231068,-367.220639,-367.219695,-367.266379,9
56904,CC(C#N)C1CC1(C)O,4.8271,79.73,-0.2618,0.0356,0.2974,0.168422,37.392,-403.154856,-403.144698,-403.143754,-403.189981,9
56905,CC(C#N)C1NC1(C)C,3.5329,83.37,-0.2578,0.0374,0.2951,0.1809,37.663,-383.276777,-383.266467,-383.265523,-383.31223,9
56906,CC(C#N)C1OC1(C)C,2.4778,79.74,-0.2769,0.0292,0.3061,0.167932,37.095,-403.160947,-403.150635,-403.149691,-403.196503,9
56907,CC(C#N)N1CC1(C)C,4.1052,83.75,-0.2446,0.0304,0.2749,0.179962,37.796,-383.265737,-383.255444,-383.2545,-383.300806,9
56908,CC1(C)CC1C(N)C#N,2.5705,83.3,-0.2653,0.0251,0.2904,0.181614,37.853,-383.270876,-383.260656,-383.259712,-383.305926,9
56909,CC1(C)CC1C(O)C#C,1.3357,85.72,-0.2578,0.0337,0.2915,0.178877,39.351,-387.043241,-387.032635,-387.031691,-387.078733,9
56910,CC1(C)CC1C(O)C#N,3.8915,80.47,-0.2827,0.0139,0.2966,0.168609,37.292,-403.150353,-403.140121,-403.139177,-403.185624,9
56911,CC1(C)NC1C(N)C#N,5.642,80.31,-0.2567,0.0233,0.28,0.169907,37.282,-399.314818,-399.304594,-399.30365,-399.350093,9
56912,CC1(C)NC1C(O)C#C,2.3082,82.27,-0.2429,0.0305,0.2734,0.167397,38.609,-403.087528,-403.076983,-403.076039,-403.123162,9
56913,CC1(C)NC1C(O)C#N,4.5129,77.03,-0.2616,0.0102,0.2718,0.157172,36.501,-419.194084,-419.183963,-419.183019,-419.229416,9
56914,CC1(C)OC1C(N)C#N,4.6716,76.18,-0.2636,0.0207,0.2844,0.157156,36.473,-419.195196,-419.185066,-419.184121,-419.230751,9
56915,CC1(C)OC1C(O)C#C,1.4289,78.5,-0.2577,0.0231,0.2808,0.154361,38.041,-422.971522,-422.960949,-422.960005,-423.007487,9
56916,CC1(C)OC1C(O)C#N,4.4276,73.27,-0.2791,0.0019,0.281,0.144095,35.946,-439.076644,-439.06649,-439.065546,-439.112427,9
56917,CC1(O)CC1C(N)C#N,1.6265,76.04,-0.2599,0.0229,0.2828,0.157867,36.725,-419.195628,-419.185722,-419.184778,-419.230305,9
56918,CC1(O)CC1C(O)C#C,1.5334,78.4,-0.2513,0.0321,0.2835,0.155062,38.243,-422.967714,-422.957394,-422.95645,-423.00293,9
56919,CC1(O)CC1C(O)C#N,4.308,73.22,-0.2689,0.0122,0.2812,0.144771,36.197,-439.074518,-439.064566,-439.063622,-439.109502,9
56920,CC(C#C)C1CC1C#C,1.0311,87.44,-0.2435,0.0457,0.2892,0.156019,36.961,-348.676959,-348.667097,-348.666152,-348.71178,9
56921,CC(C#C)C1CC1C#N,4.2361,82.13,-0.2682,0.0273,0.2955,0.145844,34.75,-364.784711,-364.775224,-364.77428,-364.819402,9
56922,CC(C#C)C1NC1C#C,1.4185,84.03,-0.2493,0.033,0.2823,0.14481,35.951,-364.71671,-364.707043,-364.706099,-364.751432,9
56923,CC(C#C)C1NC1C#N,4.6593,78.77,-0.27,0.0121,0.2821,0.134495,33.858,-380.822577,-380.81326,-380.812316,-380.857167,9
56924,CC(C#C)C1OC1C#C,1.1564,80.25,-0.2642,0.0158,0.28,0.131965,35.184,-384.59876,-384.589167,-384.588222,-384.633535,9
56925,CC(C#C)C1OC1C#N,3.4857,75.05,-0.2782,-0.0074,0.2707,0.121617,33.132,-400.702368,-400.693119,-400.692175,-400.736986,9
56926,CC(C#C)N1CC1C#C,1.1694,84.45,-0.2343,0.0303,0.2646,0.143967,36.022,-364.708302,-364.698643,-364.697699,-364.742754,9
56927,CC(C#C)N1CC1C#N,3.1627,79.29,-0.2605,0.0092,0.2697,0.133694,33.889,-380.814231,-380.80493,-380.803985,-380.848544,9
56928,CC(C#N)C1CC1C#C,4.1598,82.28,-0.2562,0.0324,0.2887,0.145879,34.792,-364.785724,-364.776241,-364.775297,-364.82037,9
56929,CC(C#N)C1CC1C#N,6.0919,77.02,-0.3041,0.014,0.318,0.135612,32.673,-380.891669,-380.882541,-380.881597,-380.926166,9
56930,CC(C#N)C1NC1C#C,3.5485,78.92,-0.2639,0.0214,0.2852,0.134551,33.846,-380.825197,-380.815883,-380.814939,-380.859795,9
56931,CC(C#N)C1NC1C#N,5.7754,73.71,-0.298,-0.0004,0.2975,0.124201,31.812,-396.929222,-396.920254,-396.91931,-396.963648,9
56932,CC(C#N)C1OC1C#C,2.3221,75.2,-0.2786,0.0033,0.2818,0.121703,33.094,-400.706125,-400.696885,-400.695941,-400.740769,9
56933,CC(C#N)C1OC1C#N,3.8493,70.06,-0.3183,-0.0211,0.2972,0.111277,31.114,-416.807851,-416.798946,-416.798002,-416.84231,9
56934,CC(C#N)N1CC1C#C,4.3912,79.37,-0.2512,0.0161,0.2673,0.133728,33.925,-380.815927,-380.806623,-380.805679,-380.850264,9
56935,CC(C#N)N1CC1C#N,5.6828,74.23,-0.2813,-0.0062,0.2751,0.123368,31.879,-396.919648,-396.910683,-396.909738,-396.953853,9
56936,NC(C#N)C1CC1C#C,3.0443,79.08,-0.2575,0.0241,0.2816,0.135118,34.287,-380.827188,-380.817813,-380.816869,-380.86188,9
56937,NC(C#N)C1CC1C#N,5.2535,73.81,-0.2813,0.0086,0.2899,0.124818,32.187,-396.93313,-396.924103,-396.923159,-396.967682,9
56938,NC(C#N)C1NC1C#C,4.4149,75.56,-0.2544,0.0151,0.2694,0.123804,33.274,-396.864912,-396.85578,-396.854836,-396.899357,9
56939,NC(C#N)C1NC1C#N,5.4117,70.21,-0.2808,0.0013,0.2821,0.113147,31.47,-412.968817,-412.95989,-412.958946,-413.00323,9
56940,NC(C#N)C1OC1C#C,5.1891,72.17,-0.2662,-0.0084,0.2578,0.110946,32.499,-416.74433,-416.735319,-416.734375,-416.77852,9
56941,NC(C#N)C1OC1C#N,1.8234,67.53,-0.2821,-0.019,0.2631,0.100464,30.622,-432.846834,-432.838122,-432.837178,-432.880815,9
56942,OC(C#C)C1CC1C#C,1.6413,80.55,-0.2471,0.0283,0.2754,0.132491,35.679,-384.59803,-384.588387,-384.587443,-384.63288,9
56943,OC(C#C)C1CC1C#N,4.6158,75.24,-0.277,0.0157,0.2927,0.122265,33.507,-400.705236,-400.695954,-400.695009,-400.739898,9
56944,OC(C#C)C1NC1C#C,2.9147,77.84,-0.2533,0.0227,0.276,0.121612,34.134,-400.638008,-400.628847,-400.627902,-400.67215,9
56945,OC(C#C)C1NC1C#N,5.7325,72.52,-0.2782,0.0036,0.2818,0.111314,32.109,-416.743379,-416.734561,-416.733617,-416.777277,9
56946,OC(C#C)C1OC1C#C,1.6851,74.1,-0.2649,0.007,0.2719,0.108594,33.569,-420.517753,-420.508596,-420.507652,-420.551943,9
56947,OC(C#C)C1OC1C#N,4.3682,68.88,-0.286,-0.0132,0.2727,0.098187,31.581,-436.621165,-436.612331,-436.611387,-436.655166,9
56948,OC(C#N)C1CC1C#C,3.6453,75.48,-0.2615,0.0083,0.2697,0.122261,33.546,-400.704346,-400.695104,-400.69416,-400.73898,9
56949,OC(C#N)C1CC1C#N,5.7844,70.27,-0.3059,-0.0057,0.3003,0.111941,31.454,-416.809549,-416.800657,-416.799712,-416.844014,9
56950,OC(C#N)C1NC1C#C,4.6669,72.48,-0.2704,0.0071,0.2775,0.111254,32.026,-416.745048,-416.736258,-416.735314,-416.779024,9
56951,OC(C#N)C1NC1C#N,4.8378,67.24,-0.3057,-0.0129,0.2927,0.100907,30.069,-432.848571,-432.840113,-432.839169,-432.882295,9
56952,OC(C#N)C1OC1C#C,4.4055,68.76,-0.2818,-0.0092,0.2726,0.098277,31.457,-436.623262,-436.614495,-436.613551,-436.65724,9
56953,OC(C#N)C1OC1C#N,3.4056,63.63,-0.3215,-0.0307,0.2908,0.087811,29.544,-452.724609,-452.716152,-452.715208,-452.758387,9
56954,CC(C#C)C1CC1C=O,3.4444,82.83,-0.2456,-0.0176,0.2281,0.156257,35.674,-385.855879,-385.846101,-385.845157,-385.891051,9
56955,CC(C#C)C1CN1C=O,3.867,78.41,-0.2457,0.0085,0.2542,0.145064,34.384,-401.906483,-401.896961,-401.896017,-401.941042,9
56956,CC(C#C)C1NC1C=O,3.2269,79.07,-0.2505,-0.029,0.2216,0.144824,34.865,-401.896382,-401.886716,-401.885771,-401.931656,9
56957,CC(C#C)C1OC1C=O,2.6626,75.22,-0.2623,-0.0477,0.2146,0.132136,33.918,-421.776119,-421.766607,-421.765663,-421.810979,9
56958,CC(C#C)N1CC1C=O,2.9598,80.39,-0.2428,-0.0291,0.2137,0.14408,34.825,-401.886369,-401.876789,-401.875845,-401.921115,9
56959,CC(C#N)C1CC1C=O,5.8208,77.86,-0.2582,-0.0302,0.228,0.145974,33.619,-401.96282,-401.953388,-401.952444,-401.997847,9
56960,CC(C#N)C1CN1C=O,6.0604,73.7,-0.2584,-0.0071,0.2513,0.134677,32.411,-418.01133,-418.002106,-418.001161,-418.045871,9
56961,CC(C#N)C1NC1C=O,5.1796,74.13,-0.2631,-0.0415,0.2215,0.134519,32.824,-418.003158,-417.993841,-417.992897,-418.038245,9
56962,CC(C#N)C1OC1C=O,2.7976,70.15,-0.2777,-0.0618,0.2159,0.12186,31.866,-437.883196,-437.874042,-437.873098,-437.917869,9
56963,CC(C#N)N1CC1C=O,4.3478,74.58,-0.2569,-0.0544,0.2026,0.134039,32.659,-417.995234,-417.986021,-417.985077,-418.029674,9
56964,NC(C#N)C1CN1C=O,4.3816,71.54,-0.2656,-0.0168,0.2488,0.123558,32.163,-434.05569,-434.046456,-434.045512,-434.090555,9
56965,OC(C#C)C1CC1C=O,4.4145,76.52,-0.2399,-0.0166,0.2233,0.132969,34.279,-421.777091,-421.767641,-421.766697,-421.811882,9
56966,OC(C#C)C1CN1C=O,3.8795,72.58,-0.2541,-0.0013,0.2528,0.121282,33.295,-437.827745,-437.818323,-437.817378,-437.862624,9
56967,OC(C#C)C1NC1C=O,3.9182,72.73,-0.2516,-0.0323,0.2193,0.121822,33.054,-437.819564,-437.8104,-437.809456,-437.854172,9
56968,OC(C#C)C1OC1C=O,2.827,69.06,-0.2609,-0.0438,0.2171,0.108665,32.552,-457.697609,-457.688396,-457.687452,-457.732537,9
56969,OC(C#N)C1CC1C=O,4.8368,71.04,-0.264,-0.0358,0.2282,0.122301,32.42,-437.881061,-437.871866,-437.870922,-437.915964,9
56970,OC(C#N)C1CN1C=O,3.1729,67.99,-0.2714,-0.0194,0.252,0.110805,31.388,-453.933804,-453.92468,-453.923736,-453.968688,9
56971,OC(C#N)C1NC1C=O,2.9343,67.46,-0.2667,-0.0471,0.2196,0.111454,30.964,-453.925063,-453.916276,-453.915332,-453.959473,9
56972,OC(C#N)C1OC1C=O,5.3681,63.47,-0.2863,-0.0652,0.2212,0.098296,30.164,-473.798937,-473.790223,-473.789279,-473.833285,9
56973,CC(C#C)C1CC2CC12,0.7205,87.76,-0.2471,0.0576,0.3047,0.181643,35.232,-349.893816,-349.884711,-349.883767,-349.927629,9
56974,CC(C#C)C1CC2OC12,1.9272,80.59,-0.2527,0.0569,0.3095,0.157332,33.735,-385.81734,-385.808448,-385.807503,-385.851058,9
56975,CC(C#C)C1OC2CC12,1.261,80.63,-0.2389,0.0478,0.2868,0.157443,33.765,-385.812611,-385.803767,-385.802823,-385.846228,9
56976,CC(C#N)C1CC2CC12,4.0427,82.52,-0.2669,0.039,0.3059,0.171483,33.109,-366.00318,-365.994439,-365.993494,-366.036825,9
56977,CC(C#N)C1CC2CN12,5.2992,79.0,-0.245,0.0338,0.2788,0.159727,32.318,-382.038208,-382.02957,-382.028626,-382.071819,9
56978,CC(C#N)C1CC2NC12,4.2959,79.29,-0.2415,0.0435,0.285,0.160065,32.333,-382.043436,-382.034837,-382.033893,-382.076969,9
56979,CC(C#N)C1CC2OC12,4.5021,75.37,-0.2685,0.0374,0.3059,0.147181,31.602,-401.926173,-401.917657,-401.916712,-401.959694,9
56980,CC(C#N)C1CN2CC12,3.271,78.75,-0.2471,0.0314,0.2784,0.159914,32.155,-382.038894,-382.030279,-382.029335,-382.072542,9
56981,CC(C#N)C1OC2CC12,3.1058,75.51,-0.2541,0.0279,0.2819,0.147194,31.681,-401.920744,-401.912254,-401.91131,-401.95422,9
56982,CC(C#N)N1CC2CC12,4.193,79.78,-0.2296,0.0298,0.2594,0.159225,32.388,-382.033931,-382.025337,-382.024393,-382.067386,9
56983,NC(C#N)C1CC2CC12,2.9068,79.29,-0.2619,0.0287,0.2906,0.160702,32.629,-382.045636,-382.037011,-382.036067,-382.079219,9
56984,NC(C#N)C1CC2CN12,5.7141,75.45,-0.2473,0.0202,0.2675,0.148782,31.918,-398.077193,-398.068662,-398.067718,-398.110684,9
56985,NC(C#N)C1CC2NC12,5.2789,75.75,-0.2376,0.0287,0.2663,0.1491,31.95,-398.082981,-398.074475,-398.073531,-398.116434,9
56986,NC(C#N)C1CC2OC12,5.3249,71.87,-0.255,0.0229,0.2779,0.136227,31.213,-417.965518,-417.957102,-417.956158,-417.99894,9
56987,NC(C#N)C1CN2CC12,2.3284,75.49,-0.2455,0.0205,0.2661,0.149185,31.65,-398.081317,-398.072831,-398.071887,-398.114884,9
56988,NC(C#N)C1NC2CC12,4.8464,75.66,-0.2354,0.0237,0.2591,0.149237,31.956,-398.079173,-398.070755,-398.069811,-398.112518,9
56989,NC(C#N)C1OC2CC12,3.9875,72.05,-0.2577,0.0174,0.275,0.136405,31.146,-417.960938,-417.952612,-417.951668,-417.994231,9
56990,OC(C#C)C1CC2CC12,1.6271,80.69,-0.2473,0.0332,0.2805,0.158089,33.993,-385.815677,-385.806788,-385.805843,-385.849407,9
56991,OC(C#C)C1CC2CN12,0.7064,77.12,-0.2351,0.0273,0.2624,0.146387,33.168,-401.851179,-401.842399,-401.841455,-401.884903,9
56992,OC(C#C)C1CC2NC12,2.9299,77.51,-0.2284,0.0355,0.2638,0.146673,33.21,-401.855291,-401.846559,-401.845614,-401.888886,9
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56998,OC(C#N)C1CC2NC12,4.3871,72.36,-0.2443,0.0153,0.2596,0.136381,31.133,-417.96271,-417.954349,-417.953404,-417.99613,9
56999,OC(C#N)C1CC2OC12,4.3123,68.51,-0.2707,0.0089,0.2796,0.123496,30.4,-437.845298,-437.837019,-437.836075,-437.878701,9
57000,OC(C#N)C1CN2CC12,2.1547,71.81,-0.2502,0.0044,0.2546,0.136287,30.933,-417.957764,-417.949393,-417.948449,-417.991295,9
57001,OC(C#N)C1NC2CC12,5.0848,72.08,-0.2442,0.0238,0.268,0.136992,30.446,-417.960826,-417.952831,-417.951887,-417.993769,9
57002,OC(C#N)C1OC2CC12,5.072,68.48,-0.2659,0.0143,0.2803,0.124105,29.845,-437.839225,-437.831279,-437.830335,-437.872136,9
57003,CC(C#C)C1CC=CC1,0.5424,89.01,-0.2372,0.0272,0.2644,0.181956,35.384,-349.938538,-349.929277,-349.928333,-349.972637,9
57004,CC(C#C)C1CN=CO1,1.9086,76.44,-0.2464,0.0243,0.2707,0.147173,32.435,-401.931628,-401.922803,-401.921859,-401.965555,9
57005,CC(C#N)C1CC=CC1,3.9296,83.77,-0.2483,0.0159,0.2642,0.171785,33.276,-366.04774,-366.038835,-366.037891,-366.081678,9
57006,CC(C#N)C1CN=CO1,4.5148,71.59,-0.2612,0.0112,0.2724,0.136793,30.429,-418.038725,-418.030207,-418.029263,-418.072624,9
57007,CC(C#N)N1CC=CC1,3.2626,80.53,-0.2231,0.0128,0.2359,0.159679,32.585,-382.081189,-382.072336,-382.071392,-382.115046,9
57008,NC(C#N)C1CC=CC1,2.8117,80.45,-0.2454,0.0183,0.2637,0.161101,32.696,-382.09096,-382.082228,-382.081284,-382.12478,9
57009,NC(C#N)C1CN=CO1,3.3972,68.1,-0.2635,0.0075,0.271,0.126136,29.864,-434.08179,-434.07346,-434.072516,-434.115449,9
57010,OC(C#C)C1CC=CC1,1.3968,81.88,-0.2374,0.0254,0.2629,0.158584,33.989,-385.861764,-385.852814,-385.85187,-385.895631,9
57011,OC(C#C)C1CN=CO1,2.4012,70.59,-0.2498,0.0149,0.2648,0.123431,31.344,-437.852491,-437.843814,-437.84287,-437.886517,9
57012,OC(C#N)C1CC=CC1,3.431,76.68,-0.2514,0.0094,0.2607,0.148273,31.936,-401.968603,-401.960022,-401.959078,-402.00226,9
57013,OC(C#N)C1CN=CO1,2.3399,65.54,-0.268,-0.0047,0.2633,0.113087,29.285,-453.957026,-453.948745,-453.947801,-453.990809,9
57014,CC(C#C)C1CCC1=O,2.9961,82.07,-0.237,-0.0198,0.2172,0.156475,35.141,-385.86728,-385.857718,-385.856773,-385.902147,9
57015,CC(C#C)C1CNC1=O,3.8673,78.47,-0.2445,0.0327,0.2772,0.145972,34.328,-401.936628,-401.927155,-401.926211,-401.971364,9
57016,CC(C#C)C1COC1=N,2.7045,78.64,-0.2589,0.0234,0.2823,0.146046,33.767,-401.912187,-401.902971,-401.902026,-401.94656,9
57017,CC(C#C)C1COC1=O,4.1171,73.76,-0.2652,0.0061,0.2713,0.13414,32.684,-421.817159,-421.808118,-421.807173,-421.851428,9
57018,CC(C#C)C1NCC1=O,2.7852,78.77,-0.2439,-0.0278,0.2161,0.145302,34.324,-401.906389,-401.89702,-401.896076,-401.940955,9
57019,CC(C#C)C1OCC1=O,1.2558,75.08,-0.255,-0.0355,0.2195,0.132626,33.393,-421.78632,-421.777054,-421.776109,-421.820882,9
57020,CC(C#C)N1CCC1=O,3.2274,79.1,-0.2452,0.0225,0.2677,0.146079,33.763,-401.935543,-401.926212,-401.925267,-401.97054,9
57021,CC(C#N)C1CCC1=O,6.0393,76.85,-0.2534,-0.0327,0.2207,0.146287,33.05,-401.974997,-401.965803,-401.964859,-402.009634,9
57022,CC(C#N)C1CNC1=O,7.0508,73.35,-0.2606,0.0184,0.279,0.135739,32.254,-418.043798,-418.034682,-418.033738,-418.078358,9
57023,CC(C#N)C1COC1=N,5.474,73.6,-0.2767,0.0094,0.2861,0.135766,31.727,-418.01907,-418.010193,-418.009248,-418.053309,9
57024,CC(C#N)C1COC1=O,6.2515,68.74,-0.2875,-0.0084,0.279,0.123815,30.669,-437.922985,-437.914273,-437.913329,-437.957135,9
57025,CC(C#N)C1NCC1=O,5.7168,73.6,-0.2624,-0.0413,0.2211,0.135068,32.256,-418.013752,-418.004737,-418.003793,-418.048167,9
57026,CC(C#N)C1OCC1=O,4.4732,69.99,-0.2737,-0.0496,0.2241,0.122343,31.36,-437.89245,-437.883529,-437.882585,-437.926864,9
57027,CC(C#N)N1CCC1=O,4.2382,74.1,-0.2619,0.0046,0.2665,0.135691,31.785,-418.042025,-418.033019,-418.032074,-418.076864,9
57028,NC(C#N)C1CNC1=O,3.6932,68.83,-0.2643,0.01,0.2743,0.125476,31.394,-434.0903,-434.081588,-434.080644,-434.124053,9
57029,NC(C#N)C1COC1=N,3.1343,69.36,-0.2699,0.0049,0.2748,0.12543,30.906,-434.065547,-434.057023,-434.056079,-434.09912,9
57030,NC(C#N)C1COC1=O,5.6865,64.52,-0.2743,-0.0164,0.2579,0.113246,30.018,-453.964944,-453.956501,-453.955557,-453.998591,9
57031,OC(C#C)C1CCC1=O,2.3483,75.04,-0.2412,-0.0247,0.2165,0.132835,33.912,-421.789094,-421.779704,-421.77876,-421.824142,9
57032,OC(C#C)C1CNC1=O,2.7494,71.42,-0.2493,0.0255,0.2748,0.122462,33.059,-437.859179,-437.849945,-437.849001,-437.893767,9
57033,OC(C#C)C1COC1=N,1.969,71.59,-0.2647,0.0193,0.2841,0.122489,32.522,-437.834732,-437.825726,-437.824781,-437.869036,9
57034,OC(C#C)C1COC1=O,3.5528,66.8,-0.2727,0.0027,0.2753,0.11054,31.447,-457.739112,-457.730277,-457.729332,-457.773341,9
57035,OC(C#C)C1NCC1=O,3.8897,71.64,-0.2535,-0.0359,0.2176,0.122251,32.411,-437.831745,-437.822906,-437.821962,-437.865784,9
57036,OC(C#C)C1OCC1=O,2.012,68.04,-0.2617,-0.0411,0.2206,0.109384,31.734,-457.709015,-457.700213,-457.699268,-457.743019,9
57037,OC(C#N)C1CCC1=O,5.2178,69.96,-0.258,-0.0389,0.2191,0.122565,31.847,-437.893975,-437.884984,-437.884039,-437.928704,9
57038,OC(C#N)C1CNC1=O,6.0096,66.46,-0.2654,0.0039,0.2693,0.11216,31.006,-453.96349,-453.954643,-453.953699,-453.997849,9
57039,OC(C#N)C1COC1=N,4.3503,66.71,-0.2803,-0.0006,0.2797,0.112153,30.491,-453.938604,-453.929975,-453.929031,-453.972702,9
57040,OC(C#N)C1COC1=O,5.0567,61.95,-0.2913,-0.0131,0.2782,0.100176,29.437,-473.841908,-473.833445,-473.832501,-473.875928,9
57041,OC(C#N)C1NCC1=O,4.2448,66.6,-0.2742,-0.0517,0.2225,0.111947,30.284,-453.938179,-453.929729,-453.928785,-453.972001,9
57042,OC(C#N)C1OCC1=O,3.2302,62.96,-0.2836,-0.0581,0.2255,0.099045,29.649,-473.813569,-473.805147,-473.804203,-473.847397,9
57043,CC(C#C)C1CCC1C,0.5636,91.24,-0.255,0.0561,0.3111,0.204235,38.482,-351.11993,-351.109815,-351.10887,-351.154681,9
57044,CC(C#C)C1CCC1O,1.7126,84.6,-0.2499,0.0639,0.3138,0.180447,37.393,-387.045073,-387.035107,-387.034163,-387.079849,9
57045,CC(C#C)C1COC1C,1.5064,83.71,-0.2432,0.0481,0.2913,0.180279,36.818,-387.043034,-387.033022,-387.032078,-387.078341,9
57046,CC(C#C)C1OCC1C,1.3661,84.13,-0.2446,0.0492,0.2938,0.180507,36.728,-387.044415,-387.034444,-387.0335,-387.079578,9
57047,CC(C#C)C1OCC1O,1.5698,77.16,-0.2505,0.0401,0.2906,0.157067,35.261,-422.971682,-422.962129,-422.961185,-423.00619,9
57048,CC(C#N)C1CCC1C,3.9267,85.96,-0.296,0.0378,0.3338,0.194042,36.382,-367.229258,-367.219485,-367.218541,-367.263925,9
57049,CC(C#N)C1CCC1O,4.4611,79.33,-0.27,0.046,0.316,0.170226,35.305,-403.155183,-403.145539,-403.144595,-403.189916,9
57050,CC(C#N)C1CCN1C,4.4056,83.27,-0.2246,0.0417,0.2663,0.182118,35.417,-383.267203,-383.257492,-383.256548,-383.301984,9
57051,CC(C#N)C1COC1C,2.9203,78.63,-0.2556,0.0294,0.2851,0.169997,34.753,-403.151367,-403.141679,-403.140735,-403.186688,9
57052,CC(C#N)C1NCC1O,3.523,75.66,-0.237,0.0323,0.2693,0.159303,34.264,-419.198219,-419.188834,-419.18789,-419.232813,9
57053,CC(C#N)C1OCC1C,3.0101,78.9,-0.2623,0.0298,0.2922,0.170204,34.685,-403.152858,-403.143201,-403.142256,-403.188178,9
57054,CC(C#N)C1OCC1O,2.1563,71.87,-0.2677,0.0246,0.2923,0.146724,33.287,-439.079921,-439.070665,-439.069721,-439.114411,9
57055,CC(C#N)N1CCC1C,3.1597,83.39,-0.2351,0.0325,0.2676,0.181839,35.785,-383.27156,-383.261752,-383.260808,-383.306394,9
57056,CC1CCC1C(N)C#N,2.6228,81.82,-0.2667,0.0274,0.2941,0.183222,35.899,-383.269918,-383.260265,-383.259321,-383.304317,9
57057,CC1CCC1C(O)C#C,1.362,84.44,-0.2582,0.0312,0.2895,0.180568,37.285,-387.042179,-387.032235,-387.03129,-387.076977,9
57058,CC1CCC1C(O)C#N,3.646,79.21,-0.289,0.0111,0.3001,0.170375,35.174,-403.14905,-403.139512,-403.138568,-403.183597,9
57059,CC1COC1C(N)C#N,2.8274,74.72,-0.2606,0.0258,0.2864,0.159619,34.055,-419.1936,-419.184216,-419.183272,-419.227936,9
57060,CC1COC1C(O)C#C,1.2825,77.59,-0.2432,0.025,0.2682,0.156568,35.66,-422.963584,-422.953694,-422.95275,-422.999003,9
57061,CC1COC1C(O)C#N,4.718,72.28,-0.2632,0.0046,0.2678,0.146243,33.607,-439.069192,-439.059657,-439.058713,-439.104697,9
57062,CC1OCC1C(N)C#N,3.5,75.02,-0.2528,0.019,0.2719,0.159184,34.211,-419.191135,-419.181578,-419.180634,-419.226323,9
57063,CC1OCC1C(O)C#C,2.2055,77.28,-0.2441,0.0236,0.2677,0.15666,35.585,-422.965275,-422.955469,-422.954525,-423.00045,9
57064,CC1OCC1C(O)C#N,2.9046,72.22,-0.2594,0.0029,0.2623,0.146261,33.581,-439.070902,-439.061448,-439.060503,-439.105877,9
57065,CN1CCC1C(N)C#N,4.6575,80.35,-0.2316,0.0218,0.2534,0.171286,35.019,-399.308812,-399.299213,-399.298268,-399.343561,9
57066,CN1CCC1C(O)C#N,4.5621,76.38,-0.2462,0.0236,0.2698,0.15921,33.479,-419.194038,-419.184912,-419.183967,-419.228103,9
57067,NC(C#N)C1CCC1O,5.377,75.79,-0.2534,0.0293,0.2827,0.159299,34.895,-419.194536,-419.184991,-419.184047,-419.2292,9
57068,NC(C#N)C1NCC1O,4.0555,72.54,-0.2467,0.0261,0.2727,0.148564,33.688,-435.23663,-435.227429,-435.226484,-435.270962,9
57069,NC(C#N)C1OCC1O,7.2695,68.46,-0.2519,0.0305,0.2824,0.135881,32.819,-455.116697,-455.107594,-455.106649,-455.150875,9
57070,OC(C#C)C1CCC1O,2.5683,76.78,-0.2497,0.021,0.2707,0.157852,35.267,-422.972664,-422.963401,-422.962457,-423.006552,9
57071,OC(C#C)C1OCC1O,1.1757,70.05,-0.2599,0.0248,0.2846,0.134587,32.823,-458.896578,-458.887824,-458.886879,-458.930198,9
57072,OC(C#N)C1CCC1O,4.4371,72.31,-0.2742,0.0168,0.2909,0.146596,34.072,-439.074294,-439.064892,-439.063948,-439.10897,9
57073,OC(C#N)C1NCC1O,3.8757,68.78,-0.2642,0.0142,0.2784,0.136961,31.471,-455.124347,-455.11591,-455.114966,-455.157758,9
57074,OC(C#N)C1OCC1O,3.5044,64.97,-0.284,0.0038,0.2878,0.124126,30.894,-475.001527,-474.993096,-474.992152,-475.034994,9
57075,CC(C#C)C1CCC=C1,0.7336,90.29,-0.2364,0.0267,0.2631,0.182065,35.375,-349.938991,-349.929724,-349.92878,-349.973069,9
57076,CC(C#C)C1COC=N1,1.3987,76.88,-0.248,0.0192,0.2671,0.147327,32.421,-401.930243,-401.921407,-401.920463,-401.964206,9
57077,CC(C#C)C1OCC=C1,1.2727,83.5,-0.2338,0.0138,0.2476,0.15782,33.869,-385.861588,-385.852507,-385.851562,-385.895655,9
57078,CC(C#N)C1CCC=C1,4.1647,84.87,-0.2501,0.014,0.2641,0.171872,33.27,-366.048185,-366.039262,-366.038318,-366.082153,9
57079,CC(C#N)C1COC=N1,3.9341,71.96,-0.2625,0.0051,0.2675,0.137002,30.373,-418.038391,-418.029868,-418.028923,-418.072313,9
57080,CC(C#N)C1OCC=C1,3.6077,78.19,-0.2506,0.0003,0.2509,0.147548,31.809,-401.970158,-401.961417,-401.960473,-402.004084,9
57081,CC(C#N)N1CCN=C1,4.5832,77.68,-0.2258,0.0138,0.2396,0.148706,31.548,-398.146395,-398.137565,-398.136621,-398.180628,9
57082,NC(C#N)C1CCC=C1,4.3078,79.47,-0.245,0.0033,0.2483,0.160896,32.847,-382.087054,-382.078186,-382.077242,-382.121027,9
57083,NC(C#N)C1COC=N1,3.9859,69.57,-0.2631,0.0053,0.2684,0.126276,29.911,-434.080297,-434.071901,-434.070957,-434.114166,9
57084,NC(C#N)C1OCC=C1,6.1509,74.07,-0.2503,-0.0105,0.2398,0.136627,31.244,-418.008901,-418.000319,-417.999374,-418.042633,9
57085,OC(C#C)C1CCC=C1,1.2202,82.74,-0.2374,0.0179,0.2553,0.158558,34.088,-385.861625,-385.852558,-385.851614,-385.895778,9
57086,OC(C#C)C1COC=N1,1.2361,71.01,-0.2489,0.0141,0.2629,0.123575,31.313,-437.851488,-437.842792,-437.841848,-437.885593,9
57087,OC(C#C)C1OCC=C1,2.0965,75.65,-0.2427,0.0073,0.25,0.134418,32.289,-421.782522,-421.773806,-421.772861,-421.816361,9
57088,OC(C#N)C1CCC=C1,3.5946,77.46,-0.2541,0.001,0.2551,0.148241,32.04,-401.968474,-401.959765,-401.958821,-402.002443,9
57089,OC(C#N)C1COC=N1,4.0031,65.89,-0.2673,-0.0033,0.264,0.113278,29.23,-453.95663,-453.948325,-453.947381,-453.990515,9
57090,OC(C#N)C1OCC=C1,5.2845,70.52,-0.2625,-0.008,0.2545,0.124205,30.153,-437.889396,-437.881091,-437.880147,-437.922959,9
57091,CC(C#C)C1CCCC1,0.6754,91.11,-0.2567,0.0558,0.3125,0.205794,37.018,-351.145692,-351.135847,-351.134903,-351.181146,9
57092,CC(C#C)C1CCCO1,1.4004,83.46,-0.2398,0.0549,0.2948,0.182049,35.259,-387.069948,-387.060519,-387.059575,-387.104488,9
57093,CC(C#C)C1CCOC1,1.6899,83.9,-0.2463,0.0485,0.2948,0.182037,35.269,-387.064299,-387.054693,-387.053749,-387.099743,9
57094,CC(C#C)C1COCO1,1.2334,76.03,-0.2497,0.0476,0.2973,0.15832,33.498,-422.991023,-422.981854,-422.98091,-423.025362,9
57095,CC(C#C)C1OCCO1,1.6086,77.79,-0.2478,0.0563,0.3041,0.157818,33.781,-422.994232,-422.984875,-422.983931,-423.029497,9
57096,CC(C#N)C1CCCC1,4.0556,85.84,-0.3101,0.0376,0.3477,0.195576,34.934,-367.25523,-367.245704,-367.244759,-367.290727,9
57097,CC(C#N)C1CCCO1,3.684,78.26,-0.2604,0.0366,0.2969,0.171846,33.154,-403.17913,-403.170047,-403.169103,-403.213446,9
57098,CC(C#N)C1CCOC1,4.3506,78.87,-0.2621,0.0327,0.2948,0.172051,33.025,-403.172625,-403.163548,-403.162604,-403.207551,9
57099,CC(C#N)C1COCO1,3.4823,71.06,-0.268,0.0292,0.2972,0.14803,31.443,-439.099253,-439.090422,-439.089478,-439.133528,9
57100,CC(C#N)C1OCCO1,4.9049,72.6,-0.2686,0.036,0.3047,0.147579,31.722,-439.10253,-439.093529,-439.092585,-439.137615,9
57101,CC(C#N)N1CCCC1,3.4001,82.62,-0.2311,0.0342,0.2653,0.18386,34.069,-383.29088,-383.281384,-383.28044,-383.328109,9
57102,NC(C#N)C1CCCC1,4.7554,82.19,-0.2584,0.025,0.2834,0.184687,34.479,-383.295072,-383.285676,-383.284731,-383.330525,9
57103,NC(C#N)C1CCCO1,4.5276,74.58,-0.252,0.0287,0.2807,0.161181,32.572,-419.21976,-419.21089,-419.209946,-419.253733,9
57104,NC(C#N)C1CCOC1,3.9587,74.07,-0.2597,0.0181,0.2778,0.161167,32.608,-419.211627,-419.202633,-419.201689,-419.246462,9
57105,NC(C#N)C1COCO1,3.9346,67.41,-0.2608,0.02,0.2808,0.137189,30.967,-455.139183,-455.130488,-455.129544,-455.173264,9
57106,NC(C#N)C1OCCO1,2.3206,67.77,-0.2668,0.028,0.2947,0.137184,31.011,-455.146751,-455.138075,-455.137131,-455.180708,9
57107,OC(C#C)C1CCCC1,1.3147,83.69,-0.2628,0.0317,0.2945,0.182422,35.664,-387.068385,-387.058801,-387.057856,-387.103855,9
57108,OC(C#C)C1CCCO1,1.1353,77.31,-0.2415,0.0332,0.2747,0.15823,34.176,-422.99048,-422.981187,-422.980243,-423.025159,9
57109,OC(C#C)C1CCOC1,1.3286,76.66,-0.2508,0.0257,0.2765,0.158567,33.934,-422.986752,-422.977514,-422.97657,-423.02161,9
57110,OC(C#C)C1COCO1,1.6312,70.08,-0.2527,0.0268,0.2795,0.134498,32.387,-458.912966,-458.903955,-458.903011,-458.947371,9
57111,OC(C#C)C1OCCO1,2.0163,70.07,-0.2509,0.0336,0.2846,0.134882,32.035,-458.917153,-458.90839,-458.907446,-458.951086,9
57112,OC(C#N)C1CCCC1,3.5656,78.81,-0.296,0.0129,0.3089,0.17185,33.749,-403.175503,-403.166176,-403.165232,-403.211257,9
57113,OC(C#N)C1CCCO1,4.6474,72.13,-0.2618,0.0129,0.2747,0.148008,32.076,-439.09685,-439.087967,-439.087023,-439.131227,9
57114,OC(C#N)C1CCOC1,3.8903,71.78,-0.2657,0.009,0.2747,0.148413,31.773,-439.093847,-439.085032,-439.084088,-439.128325,9
57115,OC(C#N)C1COCO1,3.6727,65.02,-0.2739,0.0058,0.2797,0.124212,30.317,-475.01843,-475.009829,-475.008884,-475.052528,9
57116,OC(C#N)C1OCCO1,3.6409,63.93,-0.2733,0.0165,0.2898,0.124554,30.021,-475.023886,-475.015443,-475.014499,-475.057698,9
57117,CC(=O)C(O)C#CC#C,2.8857,84.08,-0.2493,-0.0459,0.2034,0.108128,34.61,-420.585539,-420.575624,-420.57468,-420.621762,9
57118,CC(=O)C(O)C#CC#N,4.398,76.82,-0.2831,-0.0666,0.2165,0.097888,32.347,-436.684155,-436.67463,-436.673686,-436.720208,9
57119,CC(C#CC#C)C(C)=O,1.8885,91.61,-0.2394,-0.0278,0.2116,0.131511,36.4,-384.660993,-384.650612,-384.649667,-384.697778,9
57120,CC(C#CC#C)C(N)=O,2.6707,88.5,-0.2417,-0.0245,0.2172,0.121627,35.776,-400.735572,-400.725559,-400.724615,-400.771441,9
57121,CC(C#CC#N)C(C)=O,3.5707,84.6,-0.265,-0.0525,0.2124,0.121138,34.228,-400.761984,-400.751942,-400.750998,-400.79841,9
57122,CC(C#CC#N)C(N)=O,1.9119,81.5,-0.2657,-0.0518,0.2139,0.111363,33.579,-416.834919,-416.825268,-416.824324,-416.87066,9
57123,NC(=O)C(O)C#CC#C,4.001,80.34,-0.2498,-0.0323,0.2175,0.098305,33.904,-436.657888,-436.648487,-436.647542,-436.692852,9
57124,NC(=O)C(O)C#CC#N,4.4988,73.23,-0.2826,-0.0593,0.2233,0.088033,31.7,-452.756442,-452.747394,-452.746449,-452.791298,9
57125,NC(C#CC#C)C(N)=O,3.2721,84.36,-0.2408,-0.0303,0.2105,0.110816,35.236,-416.776736,-416.76691,-416.765966,-416.812051,9
57126,[NH3+]C(C#CC#C)C([O-])=O,4.9331,80.32,-0.2518,-0.0307,0.2211,0.099366,32.652,-436.655738,-436.646601,-436.645656,-436.690509,9
57127,NC(C#CC#N)C(N)=O,2.9761,77.35,-0.2621,-0.0577,0.2044,0.100467,33.101,-432.875423,-432.865907,-432.864963,-432.910702,9
57128,CC(C#CC#C)C1CC1,1.2608,98.65,-0.2387,-0.0082,0.2305,0.156955,36.262,-348.692445,-348.682611,-348.681667,-348.72762,9
57129,CC(C#CC#C)C1CN1,1.4554,93.36,-0.2453,-0.0202,0.2252,0.145935,35.096,-364.732489,-364.722883,-364.721938,-364.767405,9
57130,CC(C#CC#C)C1CO1,1.8329,89.89,-0.244,-0.0145,0.2295,0.133057,34.357,-384.613061,-384.60353,-384.602586,-384.648035,9
57131,CC(C#CC#C)N1CC1,1.5578,95.53,-0.239,-0.0149,0.2241,0.145074,35.185,-364.724745,-364.71515,-364.714206,-364.759587,9
57132,CC(C#CC#N)C1CC1,5.4548,91.15,-0.2794,-0.0349,0.2444,0.146918,33.876,-364.793663,-364.784242,-364.783298,-364.828695,9
57133,CC(C#CC#N)C1CN1,4.3186,86.01,-0.2591,-0.0474,0.2116,0.135716,32.842,-380.83213,-380.822885,-380.821941,-380.866991,9
57134,CC(C#CC#N)C1CO1,5.3525,82.53,-0.2791,-0.0418,0.2373,0.122907,32.064,-400.713346,-400.704195,-400.70325,-400.748217,9
57135,CC(C#CC#N)N1CC1,5.5216,87.95,-0.2583,-0.0418,0.2164,0.134933,32.895,-380.825185,-380.815974,-380.815029,-380.859904,9
57136,NC(C#CC#N)C1CN1,3.4592,84.36,-0.2557,-0.0489,0.2068,0.12535,32.174,-396.875656,-396.866623,-396.865679,-396.910333,9
57137,NC(C#CC#N)C1CO1,3.8292,79.18,-0.2676,-0.0509,0.2167,0.11225,31.502,-416.754731,-416.745806,-416.744861,-416.789292,9
57138,OC(C#CC#C)C1CC1,1.1639,91.09,-0.2483,-0.0256,0.2227,0.133378,34.977,-384.61375,-384.604188,-384.603244,-384.648774,9
57139,OC(C#CC#C)C1CN1,2.1676,87.41,-0.2459,-0.0341,0.2118,0.122422,33.849,-400.654478,-400.645124,-400.64418,-400.689262,9
57140,OC(C#CC#C)C1CO1,1.5077,84.27,-0.2521,-0.0305,0.2216,0.10918,33.365,-420.532756,-420.523311,-420.522367,-420.567936,9
57141,OC(C#CC#N)C1CC1,4.122,83.66,-0.2878,-0.0522,0.2357,0.123304,32.59,-400.713121,-400.703987,-400.703043,-400.748,9
57142,OC(C#CC#N)C1CN1,2.6509,80.15,-0.2634,-0.0611,0.2023,0.112338,31.465,-416.752783,-416.743875,-416.742931,-416.787374,9
57143,OC(C#CC#N)C1CO1,4.7799,76.73,-0.2843,-0.0568,0.2275,0.09907,31.024,-436.631315,-436.622298,-436.621354,-436.666301,9
57144,CC(=O)C(O)C#CC=O,1.7848,74.08,-0.2753,-0.0739,0.2015,0.108026,33.378,-457.751657,-457.741574,-457.74063,-457.788841,9
57145,CC(C#CC=O)C(C)=O,1.8086,81.41,-0.2552,-0.0683,0.187,0.131392,35.188,-421.826712,-421.81606,-421.815116,-421.865265,9
57146,CC(C#CC=O)C(N)=O,1.2973,77.6,-0.2553,-0.0719,0.1834,0.121582,34.486,-437.901673,-437.891476,-437.890532,-437.939004,9
57147,NC(=O)C(O)C#CC=O,1.8107,70.53,-0.2751,-0.0735,0.2016,0.098291,32.615,-473.824453,-473.81491,-473.813966,-473.860348,9
57148,CC(C#CC=O)C1CC1,4.0363,88.35,-0.2617,-0.0566,0.2051,0.156811,34.974,-385.858591,-385.848467,-385.847523,-385.896346,9
57149,CC(C#CC=O)C1CN1,3.8247,83.2,-0.25,-0.0671,0.1829,0.14587,33.833,-401.898336,-401.888497,-401.887553,-401.934805,9
57150,CC(C#CC=O)C1CO1,3.9459,79.51,-0.2667,-0.0624,0.2043,0.132982,33.082,-421.779087,-421.769323,-421.768379,-421.815657,9
57151,CC(C#CC=O)N1CC1,4.1425,85.1,-0.2495,-0.0601,0.1894,0.144851,33.992,-401.890787,-401.880921,-401.879977,-401.927323,9
57152,OC(C#CC=O)C1CC1,2.7142,80.93,-0.2707,-0.0658,0.2049,0.133404,33.634,-421.779368,-421.76964,-421.768696,-421.815569,9
57153,OC(C#CC=O)C1CN1,2.7347,77.65,-0.2568,-0.0723,0.1845,0.12234,32.581,-437.819704,-437.810167,-437.809222,-437.855639,9
57154,OC(C#CC=O)C1CO1,3.9885,74.02,-0.2739,-0.0705,0.2034,0.109102,32.104,-457.697537,-457.687885,-457.686941,-457.734116,9
57155,CC(=O)C(O)C(=O)C#C,4.9283,69.87,-0.2639,-0.0781,0.1858,0.107532,34.12,-457.750764,-457.740866,-457.739922,-457.786849,9
57156,CC(C(C)=O)C(=O)C#C,4.4764,76.67,-0.2543,-0.0718,0.1825,0.130968,35.802,-421.826143,-421.815805,-421.81486,-421.862749,9
57157,CC(C(N)=O)C(=O)C#C,2.6021,73.89,-0.2471,-0.0763,0.1708,0.121634,34.589,-437.901354,-437.891586,-437.890642,-437.937134,9
57158,CC(C(N)=O)C(=O)C#N,3.069,67.99,-0.2747,-0.0971,0.1776,0.110233,33.534,-453.999172,-453.989416,-453.988472,-454.034877,9
57159,CC(=N)N(C)C(=O)C#C,1.2615,81.13,-0.2538,-0.0482,0.2057,0.13395,34.727,-418.002919,-417.993239,-417.992294,-418.038187,9
57160,CC(=N)N(C)C(=O)C#N,3.5933,75.28,-0.2766,-0.0722,0.2043,0.123371,32.92,-434.104022,-434.094643,-434.093699,-434.139058,9
57161,CC(=O)N(C)C(=N)C#C,1.6548,80.21,-0.2463,-0.0384,0.2079,0.133536,34.987,-418.002102,-417.992208,-417.991264,-418.038762,9
57162,CC(=O)N(C)C(=N)C#N,5.4767,74.93,-0.2735,-0.0626,0.2109,0.123046,33.078,-434.105417,-434.09585,-434.094906,-434.141434,9
57163,CC(=O)N(C)C(=O)C#C,5.8609,75.02,-0.2454,-0.0537,0.1917,0.120396,34.464,-437.891117,-437.881137,-437.880193,-437.92738,9
57164,CC(=O)N(C)C(=O)C#N,5.8437,69.41,-0.2674,-0.0776,0.1898,0.109777,32.631,-453.992156,-453.982394,-453.98145,-454.02967,9
57165,CN(C(=O)C#C)C(=N)N,0.8334,77.41,-0.2343,-0.049,0.1853,0.123055,34.381,-434.065985,-434.056561,-434.055617,-434.100484,9
57166,CN(C(=O)C#N)C(=N)N,3.4978,71.65,-0.2525,-0.073,0.1795,0.112432,32.692,-450.166488,-450.157326,-450.156382,-450.200855,9
57167,CN(C(=N)C#C)C(=O)N,3.5219,76.23,-0.2477,-0.0454,0.2023,0.123014,34.289,-434.078266,-434.068756,-434.067812,-434.113083,9
57168,CN(C(=N)C#N)C(=O)N,1.8353,70.86,-0.2697,-0.0701,0.1995,0.112414,32.518,-450.178997,-450.169757,-450.168812,-450.213702,9
57169,CN(C(=O)C#C)C(=O)N,2.179,71.4,-0.2706,-0.0568,0.2138,0.110639,33.464,-453.977451,-453.967988,-453.967043,-454.012315,9
57170,CN(C(=O)C#N)C(=O)N,1.9197,65.89,-0.2902,-0.082,0.2082,0.100032,31.724,-470.076771,-470.067584,-470.066639,-470.111522,9
57171,NC(=[NH2+])[C-](O)C(=O)C#N,7.7722,73.65,-0.2122,-0.0585,0.1538,0.099429,34.012,-470.041313,-470.031883,-470.030939,-470.075378,9
57172,NC(=O)C(O)C(=O)C#C,5.9137,66.01,-0.2646,-0.0746,0.19,0.09774,33.401,-473.824074,-473.81471,-473.813766,-473.858769,9
57173,CC(C(N)=O)C(=O)C=O,4.1028,66.18,-0.247,-0.086,0.161,0.120976,34.375,-475.072856,-475.062925,-475.06198,-475.108315,9
57174,CC(=N)N(C)C(=O)C=O,1.3199,73.93,-0.2587,-0.0818,0.1769,0.133791,33.85,-455.175892,-455.166044,-455.1651,-455.212329,9
57175,CC(=O)N(C)C(=N)C=O,4.8033,73.75,-0.2581,-0.0618,0.1963,0.13382,33.748,-455.184138,-455.174408,-455.173464,-455.219463,9
57176,CC(=O)N(C)C(=O)C=O,4.2689,68.28,-0.2477,-0.0909,0.1568,0.120694,33.391,-475.065371,-475.055558,-475.054614,-475.101078,9
57177,CN(C(=O)C=O)C(=N)N,1.6728,70.28,-0.2413,-0.0836,0.1577,0.123038,33.392,-471.238736,-471.229224,-471.228279,-471.274072,9
57178,CN(C(=N)C=O)C(=O)N,1.1851,69.34,-0.2575,-0.0917,0.1658,0.123538,32.825,-471.251164,-471.241847,-471.240903,-471.287203,9
57179,CN(C(=O)C=O)C(=O)N,1.3536,64.84,-0.271,-0.0948,0.1762,0.110893,32.311,-491.150339,-491.140954,-491.14001,-491.186716,9
57180,NC(=[NH2+])[C-](O)C(=O)C=O,4.7141,76.21,-0.1833,-0.0737,0.1096,0.110741,33.664,-491.121141,-491.11212,-491.111176,-491.15459,9
57181,NC(=O)C(O)C(=O)C=O,3.6674,60.29,-0.2585,-0.1151,0.1434,0.098173,32.007,-511.002386,-510.993305,-510.992361,-511.036768,9
57182,CC(=O)C(O)C(C)(C)C,2.4476,81.57,-0.2342,-0.0164,0.2177,0.200836,42.188,-425.452707,-425.441281,-425.440336,-425.488957,9
57183,CC(=O)C(O)C(C)(C)O,2.7185,75.1,-0.2607,-0.023,0.2378,0.177679,40.329,-461.391823,-461.380879,-461.379935,-461.42749,9
57184,CC(C(C)=O)C(C)(C)C,2.4045,88.65,-0.2366,-0.0106,0.226,0.224748,43.232,-389.52701,-389.515368,-389.514424,-389.563396,9
57185,CC(C(C)=O)C(C)(C)O,1.3633,81.77,-0.2417,-0.0128,0.2288,0.201001,42.199,-425.458388,-425.44692,-425.445976,-425.494608,9
57186,CC(C(N)=O)C(C)(C)C,3.2536,85.15,-0.2399,0.0336,0.2735,0.214679,42.794,-405.600106,-405.588648,-405.587704,-405.636121,9
57187,CC(C(N)=O)C(C)(C)O,4.6182,78.39,-0.2477,0.0202,0.2679,0.191461,40.95,-441.537587,-441.526635,-441.525691,-441.572999,9
57188,CC(C([O-])=O)C(C)(C)[NH3+],6.1774,77.82,-0.2427,0.0338,0.2765,0.192843,39.144,-441.534381,-441.524086,-441.523142,-441.568911,9
57189,CC(C)(C)C([NH3+])C([O-])=O,4.8492,77.54,-0.2495,0.0144,0.264,0.192683,39.385,-441.529161,-441.518818,-441.517874,-441.563919,9
57190,CC(C)(C)C(O)C(N)=O,3.7712,78.18,-0.2559,0.0162,0.2721,0.191462,40.942,-441.531977,-441.521118,-441.520174,-441.567258,9
57191,CC(C)([NH3+])C(N)C([O-])=O,5.4786,74.6,-0.2408,0.0234,0.2642,0.181983,38.385,-457.584231,-457.574244,-457.5733,-457.618297,9
57192,CC(C)([NH3+])C(O)C([O-])=O,4.9425,71.1,-0.2476,0.0152,0.2628,0.169332,37.648,-477.461665,-477.451673,-477.450728,-477.496116,9
57193,CC(C)(O)C([NH3+])C([O-])=O,4.0822,70.61,-0.2569,0.0049,0.2618,0.169613,37.614,-477.463719,-477.453847,-477.452902,-477.498065,9
57194,CC(C)(O)C(O)C(N)=O,3.9776,71.33,-0.2574,0.0233,0.2807,0.168082,39.295,-477.468915,-477.458555,-477.45761,-477.503527,9
57195,CC(=O)N(C)C(C)(C)C,3.3413,86.27,-0.2308,0.0336,0.2643,0.214499,41.832,-405.584239,-405.573013,-405.572069,-405.620315,9
57196,CC(C)(C)N(C)C(=O)N,3.2079,82.44,-0.2285,0.0512,0.2797,0.20431,41.103,-421.647653,-421.636859,-421.635915,-421.682605,9
57197,CC(=O)C(O)C1(C)CC1,2.8099,78.53,-0.2575,-0.0265,0.2309,0.179537,37.607,-424.239522,-424.229381,-424.228436,-424.274535,9
57198,CC(=O)C(O)C1(C)CN1,2.1337,74.86,-0.2435,-0.0255,0.218,0.167616,37.511,-440.27135,-440.260931,-440.259987,-440.30762,9
57199,CC(=O)C(O)C1(C)CO1,3.6055,71.81,-0.2536,-0.0291,0.2245,0.155506,35.999,-460.160084,-460.150126,-460.149182,-460.195629,9
57200,CC(=O)C(O)C1(O)CC1,1.9455,71.84,-0.2425,-0.0296,0.2129,0.15646,35.907,-460.164611,-460.154954,-460.15401,-460.1992,9
57201,CC(C(C)=O)C1(C)CC1,2.4465,85.55,-0.2353,-0.0094,0.2258,0.202771,39.451,-388.308524,-388.297835,-388.296891,-388.344465,9
57202,CC(C(C)=O)C1(C)CN1,2.2956,81.83,-0.2405,-0.0158,0.2247,0.191375,38.604,-404.350508,-404.339936,-404.338992,-404.386269,9
57203,CC(C(C)=O)C1(C)CO1,2.5182,78.54,-0.2406,-0.0132,0.2274,0.178738,37.832,-424.236745,-424.226319,-424.225375,-424.272209,9
57204,CC(C(C)=O)C1(O)CC1,3.2526,78.49,-0.2434,-0.0233,0.2201,0.179705,37.529,-424.235146,-424.225198,-424.224253,-424.270194,9
57205,CC(C(N)=O)C1(C)CC1,3.4505,81.67,-0.238,0.0302,0.2682,0.192628,38.966,-404.380927,-404.370545,-404.369601,-404.416476,9
57206,CC(C(N)=O)C1(C)CN1,2.336,78.24,-0.2418,0.0249,0.2667,0.181829,37.754,-420.42378,-420.413747,-420.412803,-420.458535,9
57207,CC(C(N)=O)C1(C)CO1,3.3753,74.66,-0.2491,0.0253,0.2744,0.1685,37.399,-440.306732,-440.296364,-440.29542,-440.342933,9
57208,CC(C(N)=O)C1(O)CC1,4.2874,75.0,-0.2289,0.0425,0.2714,0.168848,37.777,-440.306702,-440.296492,-440.295548,-440.342263,9
57209,CC(C([O-])=O)C1(C)C[NH2+]1,5.3907,74.59,-0.2522,0.0213,0.2735,0.170359,35.252,-440.309409,-440.300012,-440.299068,-440.343499,9
57210,CC(C([O-])=O)C1([NH3+])CC1,6.1871,74.69,-0.2409,0.0329,0.2737,0.170744,35.491,-440.31078,-440.301423,-440.300479,-440.344827,9
57211,CC1(CC1)C([NH3+])C([O-])=O,5.1603,74.37,-0.2472,0.0186,0.2657,0.170592,35.544,-440.307966,-440.298466,-440.297522,-440.343312,9
57212,CC1(CC1)C(O)C(N)=O,3.9141,74.93,-0.2557,0.0173,0.273,0.169464,37.084,-440.312623,-440.302797,-440.301852,-440.347152,9
57213,CC1(CN1)C([NH3+])C([O-])=O,5.005,71.19,-0.2434,0.0207,0.2641,0.159813,34.23,-456.353667,-456.344597,-456.343653,-456.388082,9
57214,CC1(CN1)C(O)C(N)=O,2.0741,71.64,-0.2305,0.0316,0.2621,0.159267,35.279,-456.356199,-456.346937,-456.345993,-456.3904,9
57215,CC1(CO1)C([NH3+])C([O-])=O,3.2044,67.08,-0.2596,0.011,0.2706,0.146572,34.087,-476.234745,-476.225413,-476.224469,-476.269369,9
57216,CC1(CO1)C(O)C(N)=O,4.5994,68.12,-0.2535,0.0129,0.2664,0.145403,35.481,-476.234045,-476.224426,-476.223481,-476.268738,9
57217,CC(=O)N(C)C1(CC1)C,3.2251,82.82,-0.2304,0.0317,0.2621,0.191782,38.368,-404.369028,-404.358588,-404.357644,-404.404273,9
57218,CC1(CC1)N(C)C(=O)N,3.5297,79.12,-0.229,0.061,0.29,0.181451,37.805,-420.432092,-420.421993,-420.421049,-420.466845,9
57219,NC(=O)C(O)C1(O)CC1,1.9914,67.94,-0.2442,0.0139,0.258,0.146485,35.331,-476.238763,-476.229448,-476.228504,-476.273015,9
57220,NC(C([O-])=O)C1([NH3+])CC1,5.1149,71.42,-0.2307,0.0254,0.2562,0.160029,35.001,-456.353671,-456.344357,-456.343413,-456.387773,9
57221,[NH3+]C(C([O-])=O)C1(O)CC1,3.8303,67.47,-0.256,0.0061,0.2621,0.147391,33.969,-476.239356,-476.23039,-476.229446,-476.273231,9
57222,[NH3+]C1(CC1)C(O)C([O-])=O,5.0172,68.11,-0.2453,0.0153,0.2606,0.147245,33.955,-476.234914,-476.225873,-476.224929,-476.268989,9
57223,CC(C)(C#C)C#CC#C,0.9281,97.3,-0.2451,-0.0169,0.2283,0.131317,37.874,-347.468588,-347.45832,-347.457376,-347.503538,9
57224,CC(C)(C#C)C#CC#N,5.0637,89.68,-0.2816,-0.0432,0.2384,0.121184,35.552,-363.56881,-363.558923,-363.557979,-363.603652,9
57225,CC(C)(C#CC#C)C#N,3.7894,91.7,-0.2598,-0.0331,0.2268,0.121071,35.751,-363.575109,-363.565203,-363.564259,-363.609897,9
57226,CC(C)(C#CC#N)C#N,4.9538,84.08,-0.3033,-0.0604,0.2429,0.110805,33.568,-379.673165,-379.663608,-379.662664,-379.707845,9
57227,CC(N)(C#C)C#CC#N,5.4065,86.14,-0.2689,-0.047,0.2219,0.110195,35.1,-379.610283,-379.600508,-379.599563,-379.645029,9
57228,CC(N)(C#N)C#CC#C,2.6678,88.32,-0.263,-0.0372,0.2257,0.110087,35.276,-379.616867,-379.607099,-379.606155,-379.651537,9
57229,CC(N)(C#N)C#CC#N,4.2372,81.3,-0.2892,-0.0654,0.2238,0.099756,33.134,-395.714087,-395.704657,-395.703713,-395.74866,9
57230,CC(O)(C#C)C#CC#C,0.9797,90.17,-0.2511,-0.0292,0.2218,0.107573,36.569,-383.39128,-383.381292,-383.380348,-383.426054,9
57231,CC(O)(C#C)C#CC#N,4.2574,82.57,-0.2874,-0.0549,0.2325,0.097383,34.277,-399.490339,-399.480734,-399.47979,-399.524988,9
57232,CC(O)(C#N)C#CC#C,3.334,84.72,-0.2691,-0.0471,0.222,0.097204,34.499,-399.495979,-399.486348,-399.485404,-399.530589,9
57233,CC(O)(C#N)C#CC#N,3.1987,77.11,-0.3129,-0.0738,0.2391,0.086877,32.345,-415.592533,-415.583257,-415.582312,-415.627014,9
57234,CC(C)(C#C)C#CC=O,3.3555,86.66,-0.2668,-0.0621,0.2047,0.131119,36.661,-384.63468,-384.624102,-384.623158,-384.67167,9
57235,CC(C)(C#CC=O)C#N,2.4279,81.08,-0.2791,-0.0756,0.2036,0.120822,34.641,-400.740524,-400.730306,-400.729362,-400.777027,9
57236,CC(O)(C#C)C#CC=O,3.0199,79.71,-0.2726,-0.0697,0.2029,0.107411,35.369,-420.556731,-420.546486,-420.545542,-420.593076,9
57237,CC(O)(C#N)C#CC=O,2.1112,74.08,-0.2868,-0.0853,0.2015,0.096918,33.445,-436.66039,-436.650464,-436.64952,-436.696554,9
57238,CC(C)(C#C)C(=O)C#C,3.0509,81.44,-0.2623,-0.0616,0.2007,0.130541,37.38,-384.634482,-384.62418,-384.623236,-384.669657,9
57239,CC(C)(C#C)C(=O)C#N,3.459,75.96,-0.2831,-0.0892,0.1939,0.119915,35.592,-400.734819,-400.724796,-400.723852,-400.769816,9
57240,CC(C)(C#N)C(=O)C#C,6.1207,76.0,-0.2832,-0.0786,0.2046,0.120289,35.289,-400.741511,-400.731558,-400.730613,-400.776525,9
57241,CC(C)(C#N)C(=O)C#N,3.3793,70.62,-0.3145,-0.1074,0.2071,0.109587,33.575,-416.839425,-416.829737,-416.828793,-416.874265,9
57242,CC(O)(C#C)C(=O)C#C,2.8735,74.3,-0.2584,-0.0706,0.1879,0.106819,36.145,-420.560938,-420.550859,-420.549915,-420.59601,9
57243,CC(O)(C#C)C(=O)C#N,3.2586,69.26,-0.2829,-0.0958,0.187,0.096136,34.395,-436.660549,-436.650722,-436.649778,-436.695514,9
57244,CC(O)(C#N)C(=O)C#C,3.1044,69.18,-0.2835,-0.0909,0.1926,0.096347,34.109,-436.664906,-436.655158,-436.654214,-436.699983,9
57245,CC(O)(C#N)C(=O)C#N,2.8151,64.05,-0.3106,-0.1184,0.1922,0.085615,32.435,-452.760794,-452.751302,-452.750358,-452.795768,9
57246,CC(C)(C#C)C(=O)C=O,1.0227,75.12,-0.254,-0.1003,0.1537,0.130726,36.335,-421.808399,-421.798202,-421.797258,-421.843446,9
57247,CC(C)(C#N)C(=O)C=O,3.6053,69.74,-0.2728,-0.1169,0.1559,0.120423,34.313,-437.915048,-437.905194,-437.90425,-437.949893,9
57248,CC(O)(C#C)C(=O)C=O,1.2895,68.45,-0.2512,-0.1088,0.1424,0.107373,34.643,-457.737304,-457.727568,-457.726624,-457.7719,9
57249,CC(O)(C#N)C(=O)C=O,2.5674,63.11,-0.274,-0.1281,0.1459,0.096859,32.683,-473.840584,-473.831161,-473.830217,-473.875098,9
57250,CC1(CC1)C(C)(C)C#C,0.4923,90.66,-0.2573,0.0604,0.3178,0.202575,40.841,-351.11464,-351.104129,-351.103185,-351.149618,9
57251,CC(C)(C#C)C1(C)CO1,1.8489,83.42,-0.2535,0.055,0.3085,0.178286,39.321,-387.042516,-387.03216,-387.031216,-387.077193,9
57252,CC(C)(C#C)C1(CC1)O,1.1907,83.83,-0.2494,0.0488,0.2982,0.178957,39.519,-387.044765,-387.034651,-387.033707,-387.078825,9
57253,CC1(CC1)C(C)(C)C#N,3.891,85.33,-0.2862,0.0434,0.3296,0.192362,38.755,-367.224536,-367.214348,-367.213404,-367.259371,9
57254,CC(C)(C#N)C1(C)CN1,3.5297,81.69,-0.2519,0.0301,0.282,0.180916,37.938,-383.268935,-383.25881,-383.257866,-383.30359,9
57255,CC(C)(C#N)C1(C)CO1,4.479,78.15,-0.2756,0.0374,0.3129,0.16807,37.251,-403.151562,-403.141536,-403.140592,-403.186051,9
57256,CC(C)(C#N)C1(CC1)O,3.2773,78.49,-0.2704,0.0332,0.3036,0.16858,37.534,-403.153581,-403.14375,-403.142805,-403.187605,9
57257,CC(N)(C#N)C1(C)CC1,2.8553,82.32,-0.2682,0.0344,0.3027,0.181438,38.303,-383.272243,-383.262199,-383.261255,-383.306569,9
57258,CC(N)(C#N)C1(C)CN1,3.8915,78.26,-0.2479,0.0232,0.271,0.16991,37.578,-399.311518,-399.301545,-399.300601,-399.345716,9
57259,CC(N)(C#N)C1(C)CO1,5.0457,74.66,-0.2591,0.0282,0.2874,0.156815,37.015,-419.193471,-419.183475,-419.18253,-419.228061,9
57260,CC(N)(C#N)C1(N)CC1,3.0029,78.91,-0.2379,0.0365,0.2744,0.170451,38.014,-399.317541,-399.30762,-399.306676,-399.351475,9
57261,CC(N)(C#N)C1(O)CC1,5.3714,75.03,-0.2565,0.0331,0.2897,0.157274,37.395,-419.192636,-419.182829,-419.181885,-419.226653,9
57262,CC(O)(C#C)C1(C)CC1,1.112,83.82,-0.2632,0.035,0.2982,0.178696,39.772,-387.045577,-387.035239,-387.034295,-387.079967,9
57263,CC(O)(C#C)C1(C)CN1,1.3693,80.16,-0.2429,0.0283,0.2712,0.167649,38.688,-403.088008,-403.077912,-403.076968,-403.122125,9
57264,CC(O)(C#C)C1(C)CO1,1.5621,76.49,-0.2549,0.0316,0.2865,0.154588,38.136,-422.969426,-422.959289,-422.958345,-423.003895,9
57265,CC(O)(C#C)C1(O)CC1,0.289,76.86,-0.2512,0.0355,0.2868,0.154638,38.804,-422.969849,-422.959679,-422.958735,-423.004109,9
57266,CC(O)(C#N)C1(C)CC1,3.0745,78.64,-0.2902,0.0167,0.307,0.168391,37.685,-403.15289,-403.142934,-403.14199,-403.187087,9
57267,CC(O)(C#N)C1(C)CN1,2.6214,75.04,-0.2596,0.01,0.2696,0.157155,36.727,-419.194565,-419.184762,-419.183818,-419.228639,9
57268,CC(O)(C#N)C1(C)CO1,3.7607,71.4,-0.2783,0.013,0.2913,0.144152,36.139,-439.076272,-439.06645,-439.065506,-439.110606,9
57269,CC(O)(C#N)C1(O)CC1,3.9119,71.77,-0.2753,0.0173,0.2926,0.144381,36.654,-439.076557,-439.066803,-439.065859,-439.110626,9
57270,CC(C)(C#C)C1CCC1,0.5069,90.86,-0.2588,0.0595,0.3182,0.203746,38.942,-351.120431,-351.110301,-351.109357,-351.154895,9
57271,CC(C)(C#C)C1CCO1,1.5613,83.4,-0.2422,0.0557,0.2979,0.179994,37.2,-387.043796,-387.033858,-387.032914,-387.078231,9
57272,CC(C)(C#C)C1COC1,2.1427,83.18,-0.2405,0.0514,0.2919,0.180048,37.08,-387.037278,-387.027332,-387.026388,-387.071858,9
57273,CC(C)(C#N)C1CCC1,3.8334,85.54,-0.3001,0.042,0.3421,0.193544,36.865,-367.23008600000003,-367.22027,-367.219326,-367.264466,9
57274,CC(C)(C#N)C1CCO1,3.8905,78.22,-0.2586,0.0378,0.2964,0.169666,35.174,-403.15317,-403.143505,-403.142561,-403.187698,9
57275,CC(C)(C#N)C1COC1,4.6349,77.98,-0.2527,0.0325,0.2853,0.16968,35.09,-403.145305,-403.135655,-403.134711,-403.179788,9
57276,CC(C)(C#N)N1CCC1,3.1815,82.85,-0.2337,0.0369,0.2706,0.18177,36.043,-383.268141,-383.258464,-383.25752,-383.302286,9
57277,CC(N)(C#N)C1CCC1,2.9562,82.83,-0.266,0.0357,0.3018,0.182749,36.418,-383.273828,-383.264136,-383.263192,-383.308193,9
57278,CC(N)(C#N)C1CCO1,2.9742,74.83,-0.2597,0.0297,0.2894,0.158769,34.757,-419.197461,-419.187914,-419.18697,-419.231879,9
57279,CC(N)(C#N)C1COC1,2.456,75.02,-0.2557,0.027,0.2828,0.158903,34.567,-419.189923,-419.18041,-419.179466,-419.224688,9
57280,CC(O)(C#C)C1CCC1,1.1311,84.37,-0.2601,0.037,0.2971,0.179896,37.885,-387.046891,-387.0369,-387.035955,-387.081419,9
57281,CC(O)(C#C)C1CCO1,2.1217,76.21,-0.2439,0.0315,0.2754,0.156164,36.098,-422.968865,-422.959094,-422.95815,-423.003322,9
57282,CC(O)(C#C)C1COC1,2.0528,76.58,-0.2464,0.0292,0.2756,0.156153,35.969,-422.963932,-422.954136,-422.953192,-422.998692,9
57283,CC(O)(C#N)C1CCC1,3.3428,79.16,-0.293,0.0191,0.312,0.169717,35.736,-403.15414,-403.14456,-403.143616,-403.188418,9
57284,CC(O)(C#N)C1CCO1,3.3523,71.17,-0.2627,0.0133,0.276,0.145773,34.077,-439.075956,-439.066503,-439.065558,-439.110377,9
57285,CC(O)(C#N)C1COC1,3.7792,71.22,-0.274,0.0193,0.2932,0.146316,33.568,-439.070131,-439.061054,-439.06011,-439.103798,9
57286,CC(C)(C)C#CC1CC1,0.2415,97.44,-0.2259,0.057,0.2828,0.203281,39.892,-351.129697,-351.118847,-351.117903,-351.167774,9
57287,CC(C)(C)C#CC1CN1,1.8408,93.91,-0.228,0.0413,0.2693,0.192291,38.827,-367.168676,-367.158023,-367.157079,-367.205878,9
57288,CC(C)(C)C#CC1CO1,1.9574,90.0,-0.2452,0.0295,0.2748,0.179205,38.139,-387.047691,-387.03707,-387.036125,-387.086119,9
57289,CC(C)(C#CC1CC1)O,1.9718,90.28,-0.2356,0.0411,0.2767,0.179554,38.81,-387.05622,-387.045609,-387.044664,-387.092854,9
57290,CC(C)(O)C#CC1CN1,2.0892,86.78,-0.2336,0.0328,0.2664,0.16833,37.788,-403.09213,-403.081671,-403.080727,-403.128877,9
57291,CC(C)(O)C#CC1CO1,2.556,82.82,-0.2541,0.0155,0.2696,0.155458,37.025,-422.973175,-422.962799,-422.961855,-423.010271,9
57292,CC(C)(C)C#CCC#C,0.6335,93.28,-0.2465,0.0423,0.2888,0.178085,40.561,-349.903392,-349.892149,-349.891205,-349.94204,9
57293,CC(C)(C)C#CCC#N,4.0274,88.38,-0.266,0.0216,0.2876,0.167842,38.455,-366.010936,-366.000063,-365.999119,-366.050385,9
57294,CC(C)(C#CCC#C)O,1.3179,85.93,-0.2486,0.0328,0.2814,0.154161,39.504,-385.826564,-385.815521,-385.814577,-385.865036,9
57295,CC(C)(C#CCC#N)O,2.7041,81.16,-0.2721,0.0146,0.2867,0.144117,37.309,-401.936383,-401.925785,-401.92484,-401.973592,9
57296,CC(C)(C)C#CCC=O,2.7255,89.44,-0.2451,-0.0265,0.2186,0.177865,39.446,-387.085545,-387.074258,-387.073314,-387.125079,9
57297,CC(C)(C#CCC=O)O,1.462,82.16,-0.2527,-0.0321,0.2206,0.154083,38.36,-423.01118,-423.000128,-422.999183,-423.049352,9
57298,CC(C)(C)C(=O)C1CC1,2.5239,86.81,-0.237,-0.009,0.2279,0.203147,39.27,-388.311623,-388.301074,-388.30013,-388.347265,9
57299,CC(C)(C)C(=O)C1CN1,2.5092,83.25,-0.2517,-0.0228,0.229,0.192232,38.119,-404.35172,-404.341401,-404.340457,-404.387002,9
57300,CC(C)(C)C(=O)C1CO1,3.3666,79.43,-0.2447,-0.0291,0.2155,0.178949,37.647,-424.224133,-424.213771,-424.212827,-424.259764,9
57301,CC(C)(C)C(=O)N1CC1,2.5823,83.27,-0.2425,0.0031,0.2456,0.1918,38.064,-404.356574,-404.346283,-404.345339,-404.392972,9
57302,CC(C)(C(=O)C1CC1)O,1.4884,79.97,-0.2331,-0.0173,0.2157,0.179488,38.118,-424.24105,-424.230735,-424.229791,-424.276725,9
57303,CC(C)(O)C(=O)C1CN1,2.9887,76.8,-0.2508,-0.0271,0.2238,0.16827,37.118,-440.280405,-440.270227,-440.269283,-440.31612,9
57304,CC(C)(O)C(=O)C1CO1,3.5578,72.71,-0.247,-0.0325,0.2145,0.155022,36.61,-460.15327,-460.143067,-460.142123,-460.189316,9
57305,CC(C)(C(=O)N1CC1)O,2.0266,76.3,-0.2404,-0.0007,0.2396,0.16801,37.049,-440.287984,-440.277873,-440.276929,-440.3231,9
57306,CC(C)(C)C(=O)CC#C,2.7896,85.0,-0.2423,-0.0144,0.2279,0.177513,40.179,-387.082225,-387.071245,-387.070301,-387.118545,9
57307,CC(C)(C)C(=O)CC#N,5.8627,79.94,-0.2644,-0.0332,0.2312,0.167248,38.101,-403.189536,-403.178928,-403.177984,-403.225653,9
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57413,CC(C)(C)C1CC(=O)O1,4.1207,78.35,-0.2729,0.0121,0.285,0.180347,36.554,-424.270104,-424.260411,-424.259467,-424.304364,9
57414,CC(C)(C)N1CC(=O)C1,2.8395,83.08,-0.2215,-0.0207,0.2008,0.190718,38.068,-404.34659,-404.336556,-404.335612,-404.381129,9
57415,CC(C)(O)C1CC(=N)O1,2.6776,76.66,-0.2633,0.0261,0.2894,0.168849,36.228,-440.297144,-440.287627,-440.286682,-440.331158,9
57416,CC(C)(C1CC(=O)C1)O,4.4138,79.23,-0.2335,-0.0084,0.2251,0.179152,37.719,-424.244548,-424.234651,-424.233707,-424.278969,9
57417,CC(C)(O)C1CC(=O)N1,3.6347,75.8,-0.2529,0.023,0.2759,0.168956,36.547,-440.31792,-440.308352,-440.307407,-440.351894,9
57418,CC(C)(O)C1CC(=O)O1,5.0769,71.72,-0.2684,0.0194,0.2878,0.156476,35.52,-460.199352,-460.189788,-460.188844,-460.233555,9
57419,CC(C)(C)C1CC1(C)C,0.0621,96.33,-0.2542,0.0733,0.3276,0.24926,43.961,-353.559116,-353.547759,-353.546814,-353.59483,9
57420,CC(C)(C)C1CC1(C)O,1.2724,89.25,-0.2435,0.0731,0.3167,0.225582,42.812,-389.484806,-389.473773,-389.472829,-389.520048,9
57421,CC(C)(C)C1OC1(C)C,1.653,89.19,-0.2519,0.0755,0.3273,0.225012,42.565,-389.491865,-389.48063,-389.479685,-389.52744,9
57422,CC(C)(O)C1CC1(C)C,1.29,89.2,-0.2515,0.0688,0.3204,0.22554,42.944,-389.488954,-389.477835,-389.476891,-389.524014,9
57423,CC(C)(O)C1CC1(C)O,1.1113,82.55,-0.2406,0.0635,0.3042,0.201611,41.896,-425.419857,-425.408986,-425.408042,-425.454617,9
57424,CC(C)(O)C1NC1(C)C,2.6763,85.95,-0.2433,0.0671,0.3104,0.214772,41.41,-405.544638,-405.533969,-405.533025,-405.579158,9
57425,CC(C)(O)C1OC1(C)C,1.8625,82.1,-0.2578,0.0802,0.338,0.201689,41.03,-425.428711,-425.417972,-425.417028,-425.463419,9
57426,CC(C)(C)C1CC1C#C,0.7281,92.07,-0.2395,0.047,0.2865,0.202793,40.447,-351.118376,-351.107964,-351.10702,-351.152874,9
57427,CC(C)(C)C1CC1C#N,4.0845,86.42,-0.2818,0.029,0.3108,0.192668,38.229,-367.227399,-367.217368,-367.216423,-367.261785,9
57428,CC(C)(C)C1NC1C#C,1.5564,88.69,-0.2448,0.0351,0.2799,0.191369,39.547,-367.158614,-367.148279,-367.147335,-367.193385,9
57429,CC(C)(C)C1NC1C#N,4.5928,83.17,-0.2748,0.0148,0.2896,0.181085,37.453,-383.265857,-383.255851,-383.254907,-383.300669,9
57430,CC(C)(C)C1OC1C#C,1.6535,84.79,-0.257,0.019,0.2761,0.178509,38.819,-387.040962,-387.030666,-387.029722,-387.07591,9
57431,CC(C)(C)C1OC1C#N,3.677,79.39,-0.2922,-0.0037,0.2885,0.168151,36.772,-403.146081,-403.136109,-403.135164,-403.181168,9
57432,CC(C)(C)N1CC1C#C,0.7457,89.33,-0.223,0.034,0.257,0.190451,39.814,-367.152347,-367.14202,-367.141076,-367.186693,9
57433,CC(C)(C)N1CC1C#N,3.1004,83.72,-0.2474,0.0139,0.2613,0.180196,37.686,-383.259833,-383.249848,-383.248904,-383.294142,9
57434,CC(C)(O)C1CC1C#C,1.5705,84.8,-0.2507,0.0377,0.2884,0.179554,38.94,-387.049177,-387.039197,-387.038253,-387.083208,9
57435,CC(C)(O)C1CC1C#N,3.8771,79.2,-0.2711,0.0207,0.2918,0.169161,36.912,-403.156992,-403.147297,-403.146353,-403.191071,9
57436,CC(C)(O)C1NC1C#C,2.7402,81.69,-0.2404,0.0309,0.2713,0.167892,38.002,-403.092434,-403.082521,-403.081576,-403.126627,9
57437,CC(C)(O)C1NC1C#N,5.7281,76.46,-0.2652,0.0118,0.2769,0.15746,36.04,-419.198875,-419.189263,-419.188319,-419.232999,9
57438,CC(C)(O)C1OC1C#C,1.2665,78.04,-0.2587,0.0181,0.2768,0.154659,37.749,-422.966664,-422.956555,-422.95561,-423.001606,9
57439,CC(C)(O)C1OC1C#N,4.5428,72.68,-0.2799,-0.0047,0.2752,0.144314,35.71,-439.071333,-439.061577,-439.060633,-439.106129,9
57440,CC(C)(C)C1CC1C=O,3.3441,87.46,-0.2434,-0.0172,0.2261,0.202927,39.165,-388.296276,-388.285825,-388.284881,-388.332244,9
57441,CC(C)(C)C1CN1C=O,3.8319,83.72,-0.2467,0.0087,0.2553,0.191436,38.177,-404.350881,-404.340535,-404.339591,-404.386139,9
57442,CC(C)(C)C1NC1C=O,3.1295,83.63,-0.2471,-0.0261,0.221,0.191636,38.245,-404.338569,-404.328335,-404.327391,-404.373846,9
57443,CC(C)(C)C1OC1C=O,3.3194,79.71,-0.2581,-0.0378,0.2203,0.178465,37.534,-424.215802,-424.205585,-424.204641,-424.251012,9
57444,CC(C)(C)N1CC1C=O,3.0558,85.3,-0.2328,-0.0275,0.2053,0.190396,38.662,-404.32988,-404.319513,-404.318569,-404.365392,9
57445,CC(C)(O)C1CC1C=O,4.553,80.22,-0.2347,-0.0103,0.2244,0.179299,38.074,-424.23058,-424.220441,-424.219497,-424.265335,9
57446,CC(C)(O)C1CN1C=O,4.4451,76.68,-0.2439,0.0159,0.2597,0.167919,36.84,-440.28224,-440.272301,-440.271357,-440.316812,9
57447,CC(C)(O)C1NC1C=O,4.014,76.82,-0.2357,-0.0114,0.2243,0.167543,37.36,-440.269166,-440.259,-440.258055,-440.304468,9
57448,CC(C)(O)C1OC1C=O,4.2786,72.31,-0.255,-0.032,0.223,0.154818,36.365,-460.143589,-460.133701,-460.132757,-460.178061,9
57449,CC(C)(C)C1CC2CC12,0.2665,91.58,-0.2458,0.075,0.3208,0.228401,38.68,-352.333419,-352.323762,-352.322818,-352.367127,9
57450,CC(C)(C)C1CC2CN12,1.4762,88.03,-0.2258,0.0739,0.2997,0.216742,37.89,-368.370401,-368.360822,-368.359878,-368.404068,9
57451,CC(C)(C)C1CC2OC12,1.7442,84.44,-0.2476,0.071,0.3186,0.203891,37.269,-388.258655,-388.249136,-388.248192,-388.29248,9
57452,CC(C)(C)C1OC2CC12,1.4933,84.64,-0.2333,0.076,0.3093,0.204114,37.282,-388.253785,-388.244332,-388.243387,-388.287367,9
57453,CC(C)(O)C1CC2CC12,1.5187,84.61,-0.2402,0.0713,0.3115,0.204592,37.628,-388.266475,-388.256951,-388.256007,-388.300201,9
57454,CC(C)(O)C1CC2CN12,2.2712,81.05,-0.2262,0.0601,0.2863,0.192829,36.878,-404.304084,-404.29466,-404.293716,-404.337588,9
57455,CC(C)(O)C1CC2NC12,3.4282,81.38,-0.2317,0.0693,0.301,0.193585,36.178,-404.31144,-404.30236,-404.301416,-404.344598,9
57456,CC(C)(O)C1CC2OC12,2.9162,77.37,-0.249,0.071,0.3201,0.180709,35.652,-424.193881,-424.184851,-424.183907,-424.227021,9
57457,CC(C)(O)C1CN2CC12,1.8076,80.89,-0.2319,0.0598,0.2916,0.193131,36.618,-404.303989,-404.294618,-404.293674,-404.337636,9
57458,CC(C)(O)C1OC2CC12,1.8186,77.49,-0.2421,0.0767,0.3187,0.180907,35.696,-424.187468,-424.178435,-424.177491,-424.220609,9
57459,CC(C)(C)C1CC=CC1,0.1415,92.83,-0.2331,0.0323,0.2654,0.228684,38.875,-352.379323,-352.369456,-352.368512,-352.413399,9
57460,CC(C)(C)C1CN=CO1,1.8464,81.19,-0.2449,0.026,0.2709,0.193698,36.159,-404.376565,-404.36703,-404.366086,-404.410643,9
57461,CC(C)(O)C1CC=CC1,1.248,85.95,-0.2352,0.0288,0.264,0.204986,37.771,-388.311063,-388.301418,-388.300474,-388.344868,9
57462,CC(C)(O)C1CN=CO1,3.2002,74.68,-0.2408,0.0323,0.2731,0.169893,35.109,-440.305195,-440.295833,-440.294889,-440.339087,9
57463,CC(C)(C)C1CCC1=O,2.5331,85.69,-0.2362,-0.018,0.2182,0.203138,38.661,-388.313866,-388.303714,-388.30277,-388.348536,9
57464,CC(C)(C)C1CNC1=O,3.387,82.2,-0.2444,0.0354,0.2797,0.192718,37.815,-404.384056,-404.374028,-404.373084,-404.418493,9
57465,CC(C)(C)C1COC1=N,2.3637,82.59,-0.2616,0.0267,0.2883,0.1928,37.266,-404.359974,-404.350183,-404.349239,-404.394135,9
57466,CC(C)(C)C1COC1=O,3.916,77.55,-0.2696,0.0099,0.2795,0.180794,36.236,-424.264933,-424.255283,-424.254338,-424.299085,9
57467,CC(C)(C)C1NCC1=O,2.4504,82.53,-0.2422,-0.0252,0.217,0.191822,37.903,-404.353568,-404.343557,-404.342613,-404.38799,9
57468,CC(C)(C)C1OCC1=O,1.0163,78.76,-0.2547,-0.0321,0.2226,0.179103,37.034,-424.234113,-424.224169,-424.223225,-424.268591,9
57469,CC(C)(C)N1CCC1=O,3.5183,83.41,-0.2362,0.037,0.2732,0.19252,37.445,-404.385742,-404.375726,-404.374782,-404.420837,9
57470,CC(C)(O)C1CCC1=O,3.77,78.91,-0.2358,-0.0179,0.2179,0.179077,37.724,-424.242928,-424.232827,-424.231883,-424.278064,9
57471,CC(C)(O)C1CNC1=O,2.5337,75.22,-0.2504,0.026,0.2764,0.169503,36.306,-440.316404,-440.306817,-440.305873,-440.350386,9
57472,CC(C)(O)C1COC1=N,1.7551,75.7,-0.267,0.0208,0.2878,0.169455,35.863,-440.292627,-440.283196,-440.282252,-440.326484,9
57473,CC(C)(O)C1COC1=O,3.3484,70.71,-0.2742,0.0049,0.2792,0.15732,34.931,-460.19676,-460.18743,-460.186486,-460.230628,9
57474,CC(C)(O)C1NCC1=O,3.7247,75.64,-0.246,-0.0287,0.2173,0.168589,36.261,-440.285783,-440.276209,-440.275265,-440.319878,9
57475,CC(C)(O)C1OCC1=O,1.5679,71.75,-0.2588,-0.0414,0.2174,0.155659,35.659,-460.162871,-460.153258,-460.152314,-460.197095,9
57476,CC(C)(C)C1CCC=C1,0.1376,94.02,-0.2329,0.0285,0.2614,0.228591,38.946,-352.380188,-352.370249,-352.369305,-352.414426,9
57477,CC(C)(C)C1COC=N1,1.3348,81.79,-0.2456,0.0227,0.2682,0.193803,36.115,-404.374181,-404.364661,-404.363717,-404.408264,9
57478,CC(C)(C)C1OCC=C1,1.3822,87.17,-0.2294,0.0159,0.2453,0.204148,37.526,-388.304876,-388.295054,-388.29411,-388.339186,9
57479,CC(C)(O)C1CCC=C1,1.4502,87.22,-0.2417,0.0162,0.258,0.205066,37.716,-388.312509,-388.302835,-388.30189,-388.346545,9
57480,CC(C)(O)C1COC=N1,1.0506,74.99,-0.2514,0.0143,0.2657,0.170498,34.69,-440.307634,-440.298486,-440.297542,-440.341269,9
57481,CC(C)(O)C1OCC=C1,1.0065,80.02,-0.2284,0.0163,0.2447,0.18047,36.405,-424.234497,-424.224916,-424.223972,-424.268508,9
57482,CC(C)(C)C1CCCC1,0.0557,94.95,-0.2958,0.073,0.3688,0.252467,40.497,-353.585847,-353.575451,-353.574506,-353.62127,9
57483,CC(C)(C)C1CCCO1,1.4346,88.43,-0.2376,0.077,0.3147,0.228437,38.95,-389.51328,-389.503103,-389.502158,-389.548181,9
57484,CC(C)(C)C1CCOC1,1.5514,87.52,-0.2451,0.0686,0.3137,0.228919,38.702,-389.504683,-389.494587,-389.493643,-389.53975,9
57485,CC(C)(C)C1COCO1,1.2327,80.91,-0.2491,0.0734,0.3225,0.204724,37.218,-425.434985,-425.425081,-425.424137,-425.469558,9
57486,CC(C)(C)C1OCCO1,1.1781,81.73,-0.2495,0.0821,0.3316,0.20447,37.335,-425.441737,-425.431739,-425.430794,-425.476506,9
57487,CC(C)(C1CCCC1)O,1.4507,87.8,-0.256,0.0689,0.3249,0.228839,39.46,-389.515805,-389.505562,-389.504617,-389.550992,9
57488,CC(C)(O)C1CCCO1,1.9003,81.44,-0.2478,0.0753,0.3232,0.205174,37.453,-425.447112,-425.437306,-425.436362,-425.481645,9
57489,CC(C)(O)C1CCOC1,2.1813,80.63,-0.2431,0.0553,0.2984,0.205096,37.683,-425.436317,-425.426392,-425.425447,-425.471151,9
57490,CC(C)(O)C1COCO1,0.7774,73.99,-0.2527,0.073,0.3257,0.181305,35.828,-461.368204,-461.35863,-461.357686,-461.402464,9
57491,CC(C)(C1OCCO1)O,2.5697,74.4,-0.2466,0.0782,0.3247,0.181,36.082,-461.371041,-461.36133,-461.360386,-461.405608,9
57492,CC(C)(C)N=C1CCO1,2.192,85.86,-0.2429,0.028,0.2709,0.192194,37.447,-404.355294,-404.345309,-404.344365,-404.389947,9
57493,CC(C)(C)N=CNC=O,1.9952,87.45,-0.2499,-0.0174,0.2325,0.180103,38.301,-420.449859,-420.439385,-420.438441,-420.485536,9
57494,CC(C)(C)N=COC=O,4.1945,80.41,-0.2627,-0.0239,0.2388,0.166827,37.578,-440.317288,-440.306753,-440.305809,-440.353318,9
57495,CC(C)(C)CC#CC#C,1.1982,101.21,-0.24,-0.0105,0.2295,0.17838,40.373,-349.918983,-349.908167,-349.907223,-349.954588,9
57496,CC(C)(C)CC#CC#N,5.3834,93.71,-0.2816,-0.0374,0.2442,0.168288,38.024,-366.020049,-366.009642,-366.008697,-366.055521,9
57497,CC(C)(CC#CC#C)O,2.3359,94.02,-0.2372,-0.0081,0.2291,0.154521,39.389,-385.845831,-385.835133,-385.834189,-385.881436,9
57498,CC(C)(CC#CC#N)O,6.2142,86.76,-0.2761,-0.0368,0.2394,0.14448,36.96,-401.946817,-401.936583,-401.935639,-401.982238,9
57499,CC(C)(C)CC#CC=O,4.0169,90.92,-0.2629,-0.0574,0.2055,0.178253,39.099,-387.085132,-387.074072,-387.073128,-387.122409,9
57500,CC(C)(CC#CC=O)O,4.3345,83.86,-0.2619,-0.0565,0.2053,0.15442,38.061,-423.012168,-423.001251,-423.000307,-423.049631,9
57501,CC(C)(C)CC(=O)C#C,2.5779,86.38,-0.261,-0.0569,0.2041,0.177886,39.734,-387.082254,-387.07151,-387.070565,-387.1179,9
57502,CC(C)(C)CC(=O)C#N,3.6006,80.75,-0.2912,-0.0851,0.2061,0.16722,37.979,-403.182934,-403.172464,-403.17152,-403.218451,9
57503,CC(C)(C)NC(=N)C#N,3.2396,83.25,-0.248,-0.0384,0.2096,0.168871,38.668,-399.356118,-399.34556,-399.344616,-399.391417,9
57504,CC(C)(C)NC(=O)C#C,3.5794,83.99,-0.2553,-0.0233,0.232,0.16727,39.304,-403.154797,-403.144187,-403.143243,-403.189998,9
57505,CC(C)(C)OC(=N)C#C,0.7198,84.66,-0.2601,-0.0243,0.2359,0.166819,39.003,-403.130581,-403.12011,-403.119165,-403.165601,9
57506,CC(C)(C)OC(=N)C#N,3.3935,79.08,-0.2887,-0.0494,0.2393,0.156315,37.106,-419.232716,-419.222557,-419.221613,-419.267615,9
57507,CC(C)(C)OC(=O)C#C,1.9663,80.03,-0.271,-0.0373,0.2337,0.154604,37.982,-423.033017,-423.022666,-423.021722,-423.06799,9
57508,CC(C)(C)OC(=O)C#N,4.765,74.52,-0.305,-0.0633,0.2417,0.144056,36.161,-439.133466,-439.123414,-439.12247,-439.168321,9
57509,CC(C)(CC(=O)C#C)O,3.4818,79.44,-0.2581,-0.0703,0.1878,0.154698,38.001,-423.015558,-423.005292,-423.004348,-423.050822,9
57510,CC(C)(CC(=O)C#N)O,4.4978,73.39,-0.2838,-0.0854,0.1983,0.143788,36.664,-439.111512,-439.101307,-439.100363,-439.146895,9
57511,CC(C)(C)CC(=O)C=O,1.0188,79.61,-0.249,-0.0947,0.1542,0.177789,38.741,-424.258286,-424.24756,-424.246616,-424.294481,9
57512,CC(C)(C)NC(=N)C=O,3.719,82.55,-0.2336,-0.0664,0.1672,0.179418,39.314,-420.430294,-420.419519,-420.418574,-420.466026,9
57513,CC(C)(C)NC(=O)C=O,2.3358,77.27,-0.2469,-0.0743,0.1726,0.167764,37.815,-440.336481,-440.326122,-440.325178,-440.371717,9
57514,CC(C)(C)OC(=N)C=O,2.6017,77.87,-0.2644,-0.0725,0.1919,0.167078,37.747,-440.31058,-440.300221,-440.299277,-440.345727,9
57515,CC(C)(C)OC(=O)C=O,2.2277,73.34,-0.2589,-0.08,0.1789,0.154504,37.023,-460.208449,-460.198064,-460.19712,-460.243932,9
57516,CC(C)(CC(=O)C=O)O,1.0062,72.64,-0.2594,-0.1061,0.1533,0.15461,37.078,-460.190765,-460.180533,-460.179589,-460.22635,9
57517,CC(C)(C)CC(C)(C)C,0.006,98.85,-0.2882,0.0649,0.353,0.271892,46.961,-354.773656,-354.761677,-354.760733,-354.809384,9
57518,CC(C)(C)CC(C)(C)O,1.44,92.16,-0.2589,0.0605,0.3194,0.247946,46.026,-390.70632,-390.694414,-390.69347,-390.742247,9
57519,CC(C)(C)OC(C)(C)C,0.9315,92.61,-0.2406,0.0715,0.3121,0.24738,45.934,-390.702234,-390.690456,-390.689512,-390.737675,9
57520,CC(C)(CC(C)(C)O)O,0.1318,85.48,-0.2545,0.0617,0.3162,0.223935,45.099,-426.640343,-426.628527,-426.627583,-426.676544,9
57521,CC1(CC1)CC(C)(C)C,0.0771,95.55,-0.2588,0.0698,0.3286,0.249798,43.221,-353.557403,-353.546331,-353.545387,-353.592777,9
57522,CC(C)(C)CC1(C)CO1,1.67,88.61,-0.2591,0.0702,0.3293,0.225726,41.638,-389.484822,-389.473931,-389.472987,-389.520205,9
57523,CC(C)(C)CC1(CC1)O,1.4069,88.75,-0.2355,0.0622,0.2977,0.22541,42.479,-389.483251,-389.472133,-389.471189,-389.519322,9
57524,CC1(CC1)OC(C)(C)C,1.0252,89.23,-0.2411,0.0794,0.3205,0.224967,42.298,-389.481042,-389.470096,-389.469152,-389.516738,9
57525,CC1(CC1)CC(C)(C)O,1.4237,88.85,-0.254,0.0619,0.3159,0.2259,42.257,-389.490322,-389.479399,-389.478455,-389.52558,9
57526,CC(C)(O)CC1(C)CO1,2.8479,81.39,-0.2491,0.0707,0.3198,0.202578,39.95,-425.420579,-425.410167,-425.409223,-425.455576,9
57527,CC(C)(CC1(CC1)O)O,2.5622,81.51,-0.2497,0.0502,0.3,0.202553,40.656,-425.41826,-425.407762,-425.406818,-425.453025,9
57528,CC(C)(C)CC1CCC1,0.0707,96.19,-0.2794,0.0724,0.3518,0.250739,41.435,-353.560472,-353.549671,-353.548727,-353.596386,9
57529,CC(C)(C)CC1CCO1,1.6162,89.38,-0.2415,0.0735,0.315,0.227048,39.678,-389.485145,-389.474529,-389.473585,-389.52127,9
57530,CC(C)(C)CC1COC1,2.0196,88.33,-0.2408,0.0628,0.3037,0.227253,39.483,-389.478775,-389.468224,-389.467279,-389.514556,9
57531,CC(C)(C)OC1CCC1,0.9932,89.89,-0.2384,0.0751,0.3135,0.226414,40.257,-389.488079,-389.477485,-389.476541,-389.523693,9
57532,CC(C)(C)OC1COC1,2.5305,82.12,-0.2429,0.0652,0.3081,0.20261,38.443,-425.404552,-425.394135,-425.393191,-425.440291,9
57533,CC(C)(CC1CCC1)O,1.2241,89.22,-0.2552,0.063,0.3182,0.227095,40.324,-389.491132,-389.48056,-389.479616,-389.526731,9
57534,CC(C)(O)CC1CCO1,3.1715,82.02,-0.2453,0.064,0.3093,0.204281,37.921,-425.419105,-425.409084,-425.40814,-425.45414,9
57535,CC(C)(CC1COC1)O,2.8581,81.5,-0.2386,0.0573,0.2958,0.203418,38.507,-425.409444,-425.399046,-425.398101,-425.445073,9
57536,CC(C)(C)CCC1CC1,0.0972,96.51,-0.2686,0.0766,0.3452,0.25022,42.4,-353.558682,-353.547499,-353.546555,-353.595342,9
57537,CC(C)(C)CCC1CO1,1.6837,89.61,-0.2618,0.0751,0.337,0.226351,40.62,-389.481758,-389.470838,-389.469894,-389.518211,9
57538,CC(C)(C)CCN1CC1,1.0115,93.6,-0.229,0.0747,0.3037,0.238523,41.309,-369.592209,-369.581228,-369.580284,-369.628662,9
57539,CC(C)(C)COC1CC1,0.9119,90.03,-0.2435,0.0794,0.3229,0.22589,40.974,-389.479734,-389.468777,-389.467833,-389.516003,9
57540,CC(C)(C)OCC1CC1,0.9127,90.17,-0.2432,0.0803,0.3236,0.225748,41.163,-389.481496,-389.470377,-389.469432,-389.519076,9
57541,CC(C)(C)OCC1CN1,1.4299,86.09,-0.2458,0.0627,0.3085,0.215076,39.99,-405.517687,-405.507111,-405.506167,-405.553025,9
57542,CC(C)(C)OCC1CO1,1.2777,82.71,-0.2445,0.0813,0.3258,0.201996,39.402,-425.402084,-425.39143,-425.390485,-425.438079,9
57543,CC(C)(CCC1CC1)O,1.448,89.67,-0.2592,0.0662,0.3254,0.226433,41.402,-389.48893,-389.477923,-389.476979,-389.525342,9
57544,CC(C)(O)CCC1CO1,1.1657,82.61,-0.2619,0.0639,0.3258,0.202564,39.562,-425.412253,-425.40155,-425.400606,-425.448405,9
57545,CC(C)(CCN1CC1)O,1.4548,86.64,-0.225,0.0649,0.2899,0.214895,40.249,-405.522489,-405.511735,-405.510791,-405.558464,9
57546,CC(C)(COC1CC1)O,2.0348,82.95,-0.2546,0.0816,0.3362,0.20257,39.599,-425.410398,-425.399793,-425.398849,-425.446467,9
57547,CC(C)(C)CCCC#C,0.837,95.54,-0.2576,0.0571,0.3147,0.22535,43.024,-352.339489,-352.327947,-352.327002,-352.376266,9
57548,CC(C)(C)CCCC#N,4.2372,90.44,-0.3109,0.0372,0.3481,0.215152,40.9,-368.448644,-368.437478,-368.436534,-368.48524,9
57549,CC(C)(C)CNCC#N,4.179,87.59,-0.2465,0.0223,0.2688,0.203693,40.169,-384.483122,-384.472046,-384.471102,-384.519648,9
57550,CC(C)(C)COCC#C,1.1037,89.1,-0.2556,0.033,0.2886,0.201037,41.384,-388.254605,-388.243219,-388.242275,-388.291397,9
57551,CC(C)(C)COCC#N,4.3988,84.07,-0.2821,0.01,0.2921,0.19078,39.326,-404.360603,-404.349578,-404.348634,-404.397269,9
57552,CC(C)(C)OCCC#C,1.2577,88.9,-0.2519,0.056,0.3079,0.200845,41.78,-388.263023,-388.251505,-388.250561,-388.300715,9
57553,CC(C)(C)OCCC#N,4.1786,83.88,-0.2667,0.0347,0.3014,0.190613,39.686,-404.371471,-404.360327,-404.359383,-404.40887,9
57554,CC(C)(CCCC#C)O,1.7642,88.48,-0.2563,0.0545,0.3108,0.20141,42.03,-388.269613,-388.258218,-388.257274,-388.306349,9
57555,CC(C)(CCCC#N)O,5.0639,83.43,-0.2747,0.0367,0.3113,0.191305,39.853,-404.37862,-404.367627,-404.366683,-404.415169,9
57556,CC(C)(CNCC#N)O,4.9616,80.7,-0.2424,0.0271,0.2696,0.180076,39.027,-420.414827,-420.403994,-420.40305,-420.450979,9
57557,CC(C)(COCC#C)O,1.9875,82.05,-0.2587,0.0247,0.2834,0.177685,40.018,-424.185279,-424.174254,-424.17331,-424.221754,9
57558,CC(C)(COCC#N)O,3.6832,76.75,-0.2759,0.0078,0.2838,0.166817,38.412,-440.288353,-440.277412,-440.276468,-440.325144,9
57559,CC(C)(C)CCCC=O,2.8769,90.74,-0.2473,-0.0186,0.2287,0.225069,41.873,-389.517195,-389.505579,-389.504635,-389.554888,9
57560,CC(C)(C)CCNC=O,3.6505,87.36,-0.2487,0.0349,0.2836,0.215341,40.878,-405.589383,-405.578122,-405.577178,-405.62692,9
57561,CC(C)(C)CCOC=O,4.3339,83.94,-0.2756,0.0105,0.2861,0.202278,39.864,-425.461228,-425.450068,-425.449124,-425.49861,9
57562,CC(C)(C)COCC=O,2.7599,83.68,-0.257,-0.028,0.2291,0.20065,40.417,-425.435637,-425.424128,-425.423184,-425.473295,9
57563,CC(C)(C)OCCC=O,3.1247,84.12,-0.2507,-0.0232,0.2275,0.200767,40.562,-425.438992,-425.427516,-425.426571,-425.476915,9
57564,CC(C)(CCCC=O)O,3.3367,83.72,-0.2464,-0.0182,0.2282,0.201433,40.741,-425.44734,-425.435971,-425.435027,-425.484731,9
57565,CC(C)(CCNC=O)O,3.2267,80.01,-0.2449,0.0361,0.281,0.191501,39.92,-441.520322,-441.509215,-441.508271,-441.557736,9
57566,CC(C)(CCOC=O)O,4.0212,76.96,-0.2732,0.0112,0.2843,0.178754,38.666,-461.391498,-461.380639,-461.379695,-461.428501,9
57567,CC(C)(COCC=O)O,2.0645,76.65,-0.2624,-0.0346,0.2278,0.177215,39.13,-461.365595,-461.354407,-461.353463,-461.403054,9
57568,CC(C)(C1CC1)C2CC2,0.0214,92.07,-0.2637,0.0861,0.3498,0.228156,39.308,-352.331559,-352.321522,-352.320578,-352.366311,9
57569,CC(C)(C1CC1)C1CO1,1.6289,84.86,-0.2587,0.0821,0.3409,0.203881,37.715,-388.255906,-388.245988,-388.245043,-388.290792,9
57570,CC(C)(C1CO1)C1CO1,2.3606,77.82,-0.263,0.0798,0.3428,0.180194,35.904,-424.18104,-424.171412,-424.170468,-424.215478,9
57571,CC(C)(C1CO1)N1CC1,1.513,81.95,-0.2299,0.0829,0.3129,0.192078,36.774,-404.290701,-404.281007,-404.280063,-404.325257,9
57572,CC(C1CC1)(C2CC2)O,1.4926,85.28,-0.262,0.078,0.34,0.204057,38.421,-388.264142,-388.254041,-388.253097,-388.299228,9
57573,CC(O)(C1CC1)C1CO1,1.7236,77.96,-0.2641,0.0824,0.3466,0.180899,35.866,-424.19241,-424.183066,-424.182122,-424.226379,9
57574,CC(O)(C1CN1)C1CN1,1.2091,77.89,-0.2424,0.0595,0.302,0.182226,36.15,-420.345376,-420.335824,-420.33488,-420.379647,9
57575,CC(O)(C1CN1)C1CO1,2.5956,74.19,-0.2407,0.0736,0.3143,0.169969,34.719,-440.233726,-440.224577,-440.223633,-440.267545,9
57576,CC(O)(C1CO1)C1CO1,1.0221,70.84,-0.2592,0.0761,0.3353,0.157024,34.172,-460.112588,-460.10349,-460.102546,-460.146446,9
57577,CC(C)(C=O)C#CC#C,2.0907,92.95,-0.245,-0.0438,0.2012,0.131204,36.749,-384.651637,-384.641316,-384.640372,-384.687242,9
57578,CC(C)(C=O)C#CC#N,4.0886,85.21,-0.2723,-0.0648,0.2076,0.120998,34.499,-400.750938,-400.740974,-400.740029,-400.786472,9
57579,CC(O)(C=O)C#CC#C,2.7921,85.89,-0.2509,-0.0558,0.1951,0.107123,35.748,-420.573632,-420.563447,-420.562503,-420.60916,9
57580,CC(O)(C=O)C#CC#N,3.8887,77.97,-0.2771,-0.077,0.2001,0.096899,33.492,-436.671435,-436.661655,-436.66071,-436.706819,9
57581,CC(C)(C=O)C#CC=O,3.1857,82.21,-0.2648,-0.0716,0.1932,0.131109,35.514,-421.817092,-421.806526,-421.805582,-421.854246,9
57582,CC(O)(C=O)C#CC=O,1.5818,75.05,-0.27,-0.0813,0.1888,0.106889,34.611,-457.738712,-457.72825,-457.727306,-457.775747,9
57583,CC(C)(C=O)C(=O)C#C,4.2884,75.67,-0.2539,-0.0718,0.1821,0.130625,36.137,-421.815598,-421.805289,-421.804345,-421.851362,9
57584,CC(C)(C=O)C(=O)C#N,2.3588,70.3,-0.2727,-0.0997,0.173,0.119898,34.434,-437.914695,-437.904632,-437.903688,-437.950375,9
57585,CC(O)(C=O)C(=O)C#C,3.8545,69.52,-0.2557,-0.0809,0.1748,0.106412,35.227,-457.737793,-457.727534,-457.72659,-457.773896,9
57586,CC(O)(C=O)C(=O)C#N,2.6336,64.7,-0.2769,-0.1161,0.1608,0.096231,32.918,-473.842611,-473.833031,-473.832087,-473.877527,9
57587,CC(C)(C=O)C(=O)C=O,2.0183,69.31,-0.252,-0.1088,0.1431,0.130725,35.162,-458.98902,-458.978801,-458.977857,-459.024669,9
57588,CC(O)(C=O)C(=O)C=O,1.0426,62.46,-0.2561,-0.1131,0.143,0.107203,33.547,-494.918024,-494.908244,-494.9073,-494.953183,9
57589,CC1(CC1)C(C)(C)C=O,2.5314,85.16,-0.2415,-0.017,0.2245,0.202592,39.614,-388.294517,-388.283976,-388.283032,-388.330022,9
57590,CC(C)(C=O)C1(C)CO1,2.8461,77.67,-0.2487,-0.0214,0.2274,0.178322,38.145,-424.222615,-424.212278,-424.211334,-424.257599,9
57591,CC(C)(C=O)C1(CC1)O,1.587,78.26,-0.2422,-0.0237,0.2185,0.178629,38.617,-424.220571,-424.210247,-424.209303,-424.255921,9
57592,CC(O)(C=O)C1(C)CC1,2.1341,78.41,-0.2453,-0.0289,0.2164,0.178253,38.8,-424.224211,-424.21377,-424.212825,-424.259337,9
57593,CC(O)(C=O)C1(C)CN1,2.102,74.9,-0.2391,-0.0429,0.1961,0.16751,37.578,-440.267479,-440.257389,-440.256444,-440.301976,9
57594,CC(O)(C=O)C1(C)CO1,3.8118,71.08,-0.2492,-0.0291,0.2201,0.15429,37.184,-460.148641,-460.138487,-460.137543,-460.183351,9
57595,CC(O)(C=O)C1(O)CC1,1.7102,71.58,-0.252,-0.0454,0.2066,0.155472,36.741,-460.154602,-460.144948,-460.144003,-460.188576,9
57596,CC(C)(C=O)C1CCC1,2.5324,85.36,-0.2446,-0.0215,0.2231,0.203631,37.807,-388.296933,-388.286711,-388.285766,-388.332451,9
57597,CC(C)(C=O)C1CCO1,2.0912,78.02,-0.2394,-0.0227,0.2167,0.179678,36.176,-424.222717,-424.212583,-424.211639,-424.258687,9
57598,CC(C)(C=O)C1COC1,3.4254,77.74,-0.2482,-0.0252,0.223,0.179984,35.9,-424.213758,-424.203859,-424.202914,-424.248802,9
57599,CC(O)(C=O)C1CCC1,2.7371,78.64,-0.2487,-0.0263,0.2224,0.179654,36.822,-424.226432,-424.216329,-424.215385,-424.261992,9
57600,CC(O)(C=O)C1CCO1,1.8206,71.35,-0.2403,-0.0337,0.2066,0.156441,34.773,-460.146078,-460.136505,-460.135561,-460.1805,9
57601,CC(O)(C=O)C1COC1,1.7816,70.72,-0.2466,-0.0308,0.2158,0.156721,34.398,-460.143894,-460.134485,-460.13354,-460.17829,9
57602,CC(C)(CC#C)C1CC1,0.6348,91.25,-0.2557,0.0536,0.3093,0.202953,39.973,-351.115659,-351.105231,-351.104286,-351.150685,9
57603,CC(C)(CC#C)C1CO1,1.6806,84.09,-0.2611,0.0502,0.3113,0.179118,38.16,-387.040215,-387.030074,-387.02913,-387.074909,9
57604,CC(C)(CC#C)N1CC1,1.1555,88.33,-0.2295,0.0538,0.2833,0.190814,39.171,-367.151317,-367.140978,-367.140033,-367.186491,9
57605,CC(C)(CC#N)C1CC1,4.0479,85.97,-0.2892,0.0346,0.3238,0.192774,37.833,-367.225089,-367.215032,-367.214088,-367.259971,9
57606,CC(C)(CC#N)C1CN1,3.0856,82.27,-0.2551,0.0294,0.2844,0.181697,36.804,-383.264516,-383.254641,-383.253697,-383.299187,9
57607,CC(C)(CC#N)C1CO1,4.0348,78.84,-0.2804,0.0307,0.3111,0.168907,36.03,-403.149042,-403.139271,-403.138327,-403.183602,9
57608,CC(C)(CC#N)N1CC1,4.0285,83.07,-0.2434,0.0346,0.278,0.180623,37.057,-383.260441,-383.250488,-383.249544,-383.295288,9
57609,CC(O)(CC#C)C1CC1,1.7266,84.36,-0.252,0.0483,0.3004,0.179057,38.932,-387.042419,-387.032072,-387.031128,-387.077838,9
57610,CC(O)(CC#C)C1CN1,2.2987,80.7,-0.2399,0.0354,0.2753,0.168481,37.494,-403.091094,-403.081186,-403.080241,-403.125532,9
57611,CC(O)(CC#C)C1CO1,1.814,77.1,-0.2552,0.0493,0.3045,0.155648,36.657,-422.971478,-422.961708,-422.960764,-423.005868,9
57612,CC(O)(CC#N)C1CC1,5.1252,79.2,-0.2792,0.0307,0.3099,0.168797,36.832,-403.151606,-403.1416,-403.140656,-403.187006,9
57613,CC(O)(CC#N)C1CN1,2.3539,75.52,-0.2521,0.0185,0.2706,0.158109,35.519,-419.198391,-419.1888,-419.187856,-419.232733,9
57614,CC(O)(CC#N)C1CO1,4.931,72.0,-0.2835,0.0294,0.3129,0.145453,34.473,-439.079917,-439.070543,-439.069599,-439.114143,9
57615,CC(C)(CC#C)CC#C,0.2887,90.28,-0.2605,0.0339,0.2944,0.177819,40.584,-349.89861,-349.887799,-349.886855,-349.933858,9
57616,CC(C)(CC#C)CC#N,3.5674,84.92,-0.2739,0.0172,0.2911,0.167661,38.409,-366.007177,-365.996753,-365.995809,-366.042267,9
57617,CC(C)(CC#N)CC#N,2.9516,79.59,-0.3297,0.0006,0.3303,0.157434,36.308,-382.114361,-382.104302,-382.103357,-382.149315,9
57618,CC(CC#N)(CC#N)N,3.6073,76.45,-0.2693,-0.0012,0.2681,0.146397,35.953,-398.159198,-398.149256,-398.148311,-398.194046,9
57619,CC(CC#C)(CC#C)O,1.5596,83.48,-0.2557,0.0279,0.2836,0.153747,39.596,-385.824192,-385.81347,-385.812526,-385.859654,9
57620,CC(O)(CC#C)CC#N,4.7651,78.08,-0.2773,0.014,0.2913,0.144007,37.146,-401.935954,-401.925812,-401.924868,-401.970885,9
57621,CC(CC#N)(CC#N)O,4.3897,73.07,-0.3064,-0.0062,0.3002,0.133443,35.245,-418.038642,-418.028756,-418.027811,-418.073623,9
57622,CC(C)(CC1CC1)C#C,0.7243,91.84,-0.2542,0.0621,0.3162,0.203208,39.892,-351.114736,-351.104289,-351.103345,-351.149852,9
57623,CC(C)(CC1CC1)C#N,4.1845,86.39,-0.2867,0.0442,0.3309,0.193011,37.8,-367.224294,-367.214186,-367.213241,-367.259259,9
57624,CC(C)(CC1CN1)C#N,2.7267,82.91,-0.2559,0.038,0.2939,0.181879,36.772,-383.264205,-383.254279,-383.253334,-383.299033,9
57625,CC(C)(CC1CO1)C#C,1.5217,84.9,-0.2594,0.0562,0.3156,0.179134,38.185,-387.038044,-387.027784,-387.02684,-387.073316,9
57626,CC(C)(CC1CO1)C#N,3.7217,79.47,-0.2807,0.038,0.3187,0.168973,36.074,-403.14706,-403.137155,-403.13621,-403.182201,9
57627,CC(C)(CN1CC1)C#C,1.125,89.0,-0.2362,0.0589,0.295,0.191399,38.833,-367.150121,-367.139831,-367.138887,-367.185037,9
57628,CC(C)(CN1CC1)C#N,4.0112,83.62,-0.2499,0.0407,0.2906,0.181219,36.741,-383.259315,-383.249365,-383.24842,-383.294104,9
57629,CC(C)(C#N)NC1CC1,4.2593,83.4,-0.2274,0.0356,0.263,0.181008,37.63,-383.259115,-383.249048,-383.248104,-383.294301,9
57630,CC(C)(C#C)OC1CC1,1.3855,85.34,-0.2409,0.0454,0.2863,0.178239,38.755,-387.030912,-387.020617,-387.019673,-387.066419,9
57631,CC(C)(C#N)OC1CC1,4.6585,79.98,-0.2597,0.0265,0.2862,0.167961,36.713,-403.13843,-403.12847,-403.127526,-403.173743,9
57632,CC(N)(CC1CC1)C#N,3.0553,83.28,-0.2658,0.0351,0.3009,0.181899,37.421,-383.270577,-383.260541,-383.259597,-383.305516,9
57633,CC(N)(CC1CN1)C#N,1.6013,79.89,-0.2449,0.0287,0.2737,0.171129,36.184,-399.309871,-399.300133,-399.299189,-399.34447,9
57634,CC(N)(CC1CO1)C#N,4.4991,75.86,-0.254,0.0322,0.2863,0.158107,35.6,-419.189917,-419.18017,-419.179226,-419.224743,9
57635,CC(N)(CN1CC1)C#N,4.6853,80.18,-0.2532,0.0318,0.285,0.170085,36.348,-399.302699,-399.292804,-399.291859,-399.337572,9
57636,CC(O)(CC1CC1)C#C,1.0923,84.85,-0.2594,0.038,0.2974,0.179145,38.852,-387.042538,-387.032222,-387.031278,-387.077651,9
57637,CC(O)(CC1CC1)C#N,3.4956,79.56,-0.286,0.0193,0.3052,0.168984,36.701,-403.149843,-403.139938,-403.138994,-403.184674,9
57638,CC(O)(CC1CN1)C#C,2.6379,81.4,-0.2374,0.0304,0.2678,0.168351,37.668,-403.08215,-403.072104,-403.071159,-403.116992,9
57639,CC(O)(CC1CN1)C#N,2.1962,76.14,-0.2516,0.0111,0.2627,0.158012,35.608,-419.188431,-419.178747,-419.177803,-419.223101,9
57640,CC(O)(CC1CO1)C#C,2.872,77.74,-0.2626,0.0428,0.3054,0.155409,36.97,-422.964476,-422.954488,-422.953544,-422.999393,9
57641,CC(O)(CC1CO1)C#N,5.0783,72.53,-0.2931,0.0256,0.3186,0.14517,34.84,-439.072231,-439.062614,-439.06167,-439.107267,9
57642,CC(O)(CN1CC1)C#C,3.0662,82.05,-0.2474,0.0447,0.2921,0.168013,37.223,-403.077261,-403.06741,-403.066466,-403.111807,9
57643,CC(O)(CN1CC1)C#N,5.6913,76.82,-0.2674,0.0251,0.2925,0.157645,35.187,-419.184747,-419.175203,-419.174259,-419.219282,9
57644,CC(C)(CC1CC1)C=O,2.5652,85.97,-0.2454,-0.0173,0.2281,0.203022,38.675,-388.294849,-388.284384,-388.28344,-388.330629,9
57645,CC(C)(CC1CO1)C=O,1.7557,79.17,-0.2496,-0.0206,0.2291,0.1792,36.865,-424.218513,-424.208327,-424.207383,-424.254229,9
57646,CC(C)(CN1CC1)C=O,2.0437,83.15,-0.2353,-0.0184,0.2169,0.191273,37.626,-404.32987,-404.319572,-404.318628,-404.365322,9
57647,CC(C)(C=O)OC1CC1,2.6751,79.34,-0.2493,-0.0252,0.2241,0.178226,37.613,-424.214399,-424.204049,-424.203105,-424.250471,9
57648,CC(O)(CC1CC1)C=O,2.9309,79.05,-0.2478,-0.0239,0.2238,0.179031,37.779,-424.221844,-424.211421,-424.210477,-424.258127,9
57649,CC(O)(CC1CN1)C=O,1.4243,75.45,-0.25,-0.0297,0.2203,0.168349,36.437,-440.264224,-440.254182,-440.253238,-440.299814,9
57650,CC(O)(CC1CO1)C=O,2.7905,71.86,-0.2489,-0.025,0.2239,0.155821,35.415,-460.148647,-460.138912,-460.137968,-460.183633,9
57651,CC(O)(CN1CC1)C=O,3.5679,76.57,-0.2477,-0.0247,0.223,0.167832,36.124,-440.25976,-440.249819,-440.248875,-440.295156,9
57652,CC(C)(CC=O)C1CC1,2.6826,86.16,-0.2448,-0.0228,0.222,0.202946,38.708,-388.29054,-388.280067,-388.279123,-388.326961,9
57653,CC(C)(CC=O)C1CO1,2.3064,79.02,-0.2496,-0.0278,0.2218,0.179052,36.969,-424.214913,-424.204667,-424.203723,-424.250824,9
57654,CC(C)(CC=O)N1CC1,2.2268,83.18,-0.2345,-0.0249,0.2096,0.190932,37.872,-404.325947,-404.315603,-404.314658,-404.362262,9
57655,CC(C)(C1CC1)NC=O,3.7181,82.86,-0.2443,0.0327,0.277,0.192931,37.895,-404.367599,-404.357575,-404.356631,-404.402229,9
57656,CC(C)(NC=O)C1CN1,2.6345,79.14,-0.2487,0.0258,0.2744,0.18166,36.959,-420.406308,-420.396376,-420.395432,-420.441069,9
57657,CC(C)(NC=O)C1CO1,3.0035,75.79,-0.2483,0.0269,0.2752,0.169184,35.793,-440.293491,-440.283858,-440.282914,-440.327675,9
57658,CC(C)(OC=N)C1CO1,3.9932,77.47,-0.2589,0.0237,0.2826,0.167917,36.268,-440.260143,-440.250158,-440.249214,-440.295153,9
57659,CC(C)(C1CC1)OC=O,4.3676,79.82,-0.2646,0.0136,0.2782,0.1796,37.117,-424.239996,-424.229916,-424.228972,-424.275157,9
57660,CC(C)(OC=O)C1CN1,3.8482,76.06,-0.2494,0.0007,0.2501,0.168668,35.985,-440.283755,-440.273893,-440.272949,-440.318429,9
57661,CC(C)(OC=O)C1CO1,4.4455,72.63,-0.2694,0.0057,0.2751,0.155654,35.298,-460.163097,-460.153286,-460.152342,-460.197856,9
57662,CC(O)(CC=O)C1CC1,3.5675,79.08,-0.2396,-0.0176,0.222,0.179056,37.755,-424.220464,-424.210126,-424.209182,-424.256447,9
57663,CC(O)(CC=O)C1CN1,1.6713,75.6,-0.2512,-0.0293,0.2219,0.168025,36.585,-440.262043,-440.251994,-440.25105,-440.297352,9
57664,CC(O)(CC=O)C1CO1,3.1996,72.01,-0.2447,-0.0216,0.2231,0.1557,35.357,-460.149588,-460.139849,-460.138904,-460.184617,9
57665,CC(C)(CC#C)NC=O,3.3706,81.77,-0.2505,0.0259,0.2764,0.167439,38.727,-403.148737,-403.138162,-403.137218,-403.184002,9
57666,CC(C)(CC#C)OC=N,3.7554,83.2,-0.2567,0.0258,0.2824,0.166653,38.701,-403.11852,-403.10787,-403.106926,-403.154278,9
57667,CC(C)(CC#C)OC=O,4.2966,78.27,-0.2675,0.0084,0.2758,0.154436,37.706,-423.021658,-423.011197,-423.010253,-423.057135,9
57668,CC(C)(CC#N)NC=O,4.1697,76.58,-0.2626,0.0129,0.2755,0.157113,36.689,-419.25569,-419.245451,-419.244507,-419.290891,9
57669,CC(C)(CC#N)OC=N,6.1398,78.21,-0.2701,0.0138,0.2838,0.156388,36.61,-419.226219,-419.215937,-419.214993,-419.261851,9
57670,CC(C)(CC#N)OC=O,6.229,73.33,-0.2822,-0.0039,0.2782,0.144159,35.634,-439.128635,-439.11855,-439.117606,-439.163921,9
57671,CC(C)(CC=O)CC#C,2.3176,85.17,-0.25,-0.0274,0.2226,0.177797,39.317,-387.073631,-387.062776,-387.061832,-387.110182,9
57672,CC(C)(CC=O)CC#N,2.6945,79.8,-0.2619,-0.0392,0.2227,0.167591,37.208,-403.181662,-403.17117,-403.170226,-403.218118,9
57673,CC(O)(CC=O)CC#C,3.2063,78.12,-0.2452,-0.022,0.2232,0.154212,38.048,-423.005955,-422.99544,-422.994495,-423.041798,9
57674,CC(O)(CC=O)CC#N,3.0112,73.06,-0.2593,-0.0376,0.2217,0.14362,36.189,-439.109336,-439.099093,-439.098149,-439.145053,9
57675,CC(C)(CC=O)CC=O,1.2771,79.86,-0.2491,-0.0427,0.2064,0.177863,38.071,-424.248187,-424.237305,-424.236361,-424.285734,9
57676,CC(C)(CC=O)NC=O,2.7381,76.67,-0.2526,-0.0357,0.2169,0.167543,37.439,-440.323456,-440.312929,-440.311985,-440.359525,9
57677,CC(C)(OC=N)CC=O,4.3206,78.27,-0.2489,-0.0252,0.2237,0.166631,37.541,-440.296527,-440.285851,-440.284907,-440.333116,9
57678,CC(C)(CC=O)OC=O,3.9807,73.39,-0.2558,-0.0315,0.2243,0.154387,36.568,-460.199035,-460.188544,-460.1876,-460.235325,9
57679,CC(CC=O)(CC=O)O,2.5816,72.99,-0.2459,-0.0398,0.2061,0.15374,37.137,-460.178832,-460.168212,-460.167267,-460.215411,9
57680,CC(C)(CCC#C)C#C,0.7235,91.07,-0.2557,0.0485,0.3041,0.178052,40.642,-349.894784,-349.883839,-349.882895,-349.930659,9
57681,CC(C)(CCC#C)C#N,3.7331,85.56,-0.271,0.0329,0.3039,0.167907,38.499,-366.003409,-365.992806,-365.991861,-366.039201,9
57682,CC(C)(CCC#N)C#C,4.0749,85.85,-0.2729,0.0307,0.3036,0.167859,38.48,-366.003309,-365.992757,-365.991813,-366.038973,9
57683,CC(C)(CCC#N)C#N,4.6699,80.36,-0.3247,0.0161,0.3408,0.157656,36.408,-382.110497,-382.100274,-382.099329,-382.146069,9
57684,CC(C)(C#N)NCC#C,4.1929,81.31,-0.248,0.0209,0.2689,0.156522,37.901,-382.036666,-382.026322,-382.025378,-382.07254,9
57685,CC(C)(C#C)NCC#N,4.3641,82.7,-0.2492,0.0175,0.2667,0.156099,37.974,-382.035735,-382.025241,-382.024297,-382.071566,9
57686,CC(C)(C#N)NCC#N,2.033,76.25,-0.2688,0.0026,0.2714,0.146115,35.94,-398.143726,-398.133714,-398.132769,-398.179257,9
57687,CC(C)(C#C)OCC#C,1.6596,84.55,-0.2541,0.025,0.2792,0.153364,39.215,-385.80526,-385.794455,-385.793511,-385.842113,9
57688,CC(C)(C#N)OCC#C,4.6339,79.22,-0.2707,0.0088,0.2795,0.143124,37.142,-401.912013,-401.901554,-401.90061,-401.948789,9
57689,CC(C)(C#C)OCC#N,4.9082,79.38,-0.2736,0.0049,0.2785,0.14304,37.124,-401.911358,-401.900918,-401.899974,-401.948103,9
57690,CC(C)(C#N)OCC#N,6.0308,74.04,-0.3025,-0.0115,0.291,0.132775,35.101,-418.016291,-418.006198,-418.005254,-418.052805,9
57691,CC(N)(CCC#C)C#N,2.68,82.47,-0.2628,0.0278,0.2906,0.15707,38.005,-382.050081,-382.039665,-382.038721,-382.085543,9
57692,CC(N)(CCC#N)C#N,4.3361,77.32,-0.2851,0.0145,0.2995,0.146872,35.856,-398.157847,-398.14783,-398.146886,-398.193095,9
57693,CC(O)(CCC#C)C#C,1.0619,83.99,-0.2567,0.0312,0.2879,0.154287,39.437,-385.822748,-385.812047,-385.811103,-385.858435,9
57694,CC(O)(CCC#C)C#N,2.7644,78.63,-0.2707,0.0121,0.2828,0.144015,37.332,-401.929107,-401.918775,-401.917831,-401.964602,9
57695,CC(O)(CCC#N)C#C,3.8991,78.87,-0.2804,0.019,0.2995,0.14412,37.246,-401.931535,-401.921238,-401.920294,-401.967014,9
57696,CC(O)(CCC#N)C#N,3.1,73.54,-0.316,-0.0008,0.3152,0.133769,35.221,-418.036264,-418.026313,-418.025368,-418.071577,9
57697,CC(C)(CCC#C)C=O,2.1959,85.69,-0.2494,-0.0233,0.2261,0.178018,39.383,-387.07448,-387.063514,-387.06257,-387.111044,9
57698,CC(C)(CCC#N)C=O,3.4627,80.38,-0.2617,-0.0347,0.227,0.167798,37.272,-403.182397,-403.171802,-403.170858,-403.218811,9
57699,CC(C)(C=O)NCC#N,3.4725,77.19,-0.2566,-0.0373,0.2193,0.156078,36.806,-419.216892,-419.20633,-419.205386,-419.25359,9
57700,CC(C)(C=O)OCC#C,2.4429,78.46,-0.2556,-0.0295,0.2261,0.153234,38.093,-422.989156,-422.978219,-422.977275,-423.028508,9
57701,CC(C)(C=O)OCC#N,2.816,72.48,-0.2656,-0.0388,0.2268,0.143265,35.949,-439.095131,-439.084827,-439.083883,-439.131524,9
57702,CC(O)(CCC#C)C=O,1.3516,78.23,-0.2503,-0.0351,0.2153,0.154261,38.165,-423.002406,-422.991738,-422.990794,-423.038803,9
57703,CC(O)(CCC#N)C=O,4.208,73.21,-0.2644,-0.0469,0.2175,0.144065,36.017,-439.110637,-439.100365,-439.09942,-439.146798,9
57704,CC(C)(CCC=O)C#C,2.5193,86.23,-0.2505,-0.0229,0.2276,0.177964,39.374,-387.072662,-387.061722,-387.060778,-387.109267,9
57705,CC(C)(CCC=O)C#N,3.2839,80.71,-0.2623,-0.0336,0.2287,0.16772,37.318,-403.180883,-403.170266,-403.169322,-403.217377,9
57706,CC(C)(CNC=O)C#C,3.4888,82.47,-0.2531,0.0237,0.2768,0.167982,38.462,-403.147533,-403.136945,-403.136001,-403.183359,9
57707,CC(C)(CNC=O)C#N,5.2515,76.98,-0.2688,0.0098,0.2787,0.157718,36.425,-419.255513,-419.245268,-419.244324,-419.29105,9
57708,CC(C)(COC=N)C#N,1.8912,78.99,-0.2778,0.0067,0.2845,0.156781,36.412,-419.223972,-419.213422,-419.212478,-419.261679,9
57709,CC(C)(COC=O)C#C,3.3684,79.31,-0.2745,0.0033,0.2777,0.155119,37.296,-423.019771,-423.009314,-423.00837,-423.055748,9
57710,CC(C)(COC=O)C#N,0.5492,74.01,-0.2959,-0.0095,0.2864,0.144791,35.285,-439.126515,-439.116383,-439.115438,-439.162341,9
57711,CC(C)(C#N)NCC=O,2.7402,76.37,-0.2513,-0.0353,0.216,0.156137,36.875,-419.215953,-419.205613,-419.204669,-419.251799,9
57712,CC(C)(C#C)OCC=O,2.9653,78.79,-0.2566,-0.0274,0.2292,0.152927,38.218,-422.987247,-422.976323,-422.975379,-423.024567,9
57713,CC(C)(C#N)OCC=O,3.6481,73.56,-0.2684,-0.0385,0.2299,0.142608,36.221,-439.093481,-439.082878,-439.081934,-439.130659,9
57714,CC(N)(CNC=O)C#N,4.7329,74.31,-0.261,0.0133,0.2743,0.146986,35.696,-435.302686,-435.292654,-435.29171,-435.338349,9
57715,CC(N)(COC=N)C#N,3.0735,75.49,-0.2682,0.0031,0.2712,0.145824,35.959,-435.266292,-435.255909,-435.254965,-435.303221,9
57716,CC(N)(COC=O)C#N,1.3691,70.73,-0.283,0.0006,0.2836,0.134043,34.789,-455.171582,-455.16174,-455.160796,-455.206587,9
57717,CC(O)(CCC=O)C#C,2.9223,79.38,-0.2502,-0.0211,0.2292,0.154213,38.143,-423.00071,-422.990055,-422.989111,-423.036943,9
57718,CC(O)(CCC=O)C#N,1.7327,74.04,-0.263,-0.0335,0.2295,0.143833,36.126,-439.106527,-439.096203,-439.095258,-439.142653,9
57719,CC(O)(CNC=O)C#C,3.465,75.97,-0.2522,0.0183,0.2705,0.144319,37.083,-439.075588,-439.065291,-439.064347,-439.111338,9
57720,CC(O)(CNC=O)C#N,3.9911,70.61,-0.2667,-0.0004,0.2663,0.133834,35.141,-455.180459,-455.170469,-455.169524,-455.216248,9
57721,CC(O)(COC=N)C#C,3.4875,76.94,-0.2573,0.0244,0.2817,0.143679,37.144,-439.042412,-439.032089,-439.031144,-439.077855,9
57722,CC(O)(COC=N)C#N,1.4762,71.7,-0.2738,0.0057,0.2795,0.133276,35.13,-455.147887,-455.137922,-455.136978,-455.183144,9
57723,CC(O)(COC=O)C#C,4.4963,72.08,-0.2744,0.0113,0.2858,0.131449,36.128,-458.946039,-458.93591,-458.934966,-458.981256,9
57724,CC(O)(COC=O)C#N,1.1876,67.17,-0.2927,-0.0078,0.2848,0.120969,34.092,-475.049319,-475.039554,-475.03861,-475.084379,9
57725,CC(C)(CCC=O)C=O,1.2853,80.78,-0.2515,-0.0347,0.2168,0.177774,38.198,-424.252138,-424.241123,-424.240179,-424.289636,9
57726,CC(C)(CNC=O)C=O,4.2656,76.52,-0.2491,-0.0259,0.2232,0.167851,37.294,-440.326841,-440.316237,-440.315293,-440.363266,9
57727,CC(C)(COC=N)C=O,0.9646,78.56,-0.2597,-0.03,0.2298,0.167035,37.264,-440.296286,-440.285419,-440.284474,-440.333962,9
57728,CC(C)(COC=O)C=O,2.8499,73.59,-0.2648,-0.0362,0.2286,0.154917,36.187,-460.199216,-460.188678,-460.187734,-460.235989,9
57729,CC(C)(C=O)NCC=O,1.346,76.26,-0.2446,-0.034,0.2107,0.166559,37.615,-440.289881,-440.279224,-440.27828,-440.326556,9
57730,CC(C)(C=O)OCC=O,1.2105,72.9,-0.2592,-0.0359,0.2233,0.152758,37.13,-460.170347,-460.159289,-460.158344,-460.209685,9
57731,CC(O)(CCC=O)C=O,2.2522,73.47,-0.2516,-0.0396,0.212,0.153952,37.042,-460.179817,-460.169046,-460.168102,-460.217293,9
57732,CC(O)(CNC=O)C=O,4.2557,70.2,-0.2544,-0.0451,0.2093,0.144165,35.917,-476.253502,-476.243182,-476.242238,-476.290117,9
57733,CC(O)(COC=N)C=O,1.0599,71.34,-0.2622,-0.0368,0.2254,0.143341,36.057,-476.222952,-476.212385,-476.211441,-476.260185,9
57734,CC(O)(COC=O)C=O,1.3392,66.38,-0.2695,-0.0437,0.2258,0.131094,35.058,-496.125326,-496.11504,-496.114095,-496.162029,9
57735,CC(N)=[NH+][C-](C#N)C#N,11.1767,86.37,-0.1848,-0.0488,0.136,0.111768,33.984,-412.993012,-412.983391,-412.982446,-413.027764,9
57736,NC(N)=[NH+][C-](C#C)C#N,8.9769,90.02,-0.1519,-0.0111,0.1407,0.111248,35.786,-412.942185,-412.932297,-412.931353,-412.977068,9
57737,NC(N)=NC(C=O)C#N,5.5476,70.06,-0.2498,-0.0417,0.2081,0.11063,34.378,-450.147558,-450.137515,-450.136571,-450.183935,9
57738,CC(=NC(C=O)C=O)N,3.9483,73.38,-0.236,-0.0413,0.1948,0.132462,34.772,-455.167787,-455.157816,-455.156872,-455.20312,9
57739,C(=O)C(C=O)N=C(N)N,4.3766,69.94,-0.2277,-0.0378,0.1899,0.12199,34.286,-471.225617,-471.215957,-471.215013,-471.260526,9
57740,C(C(=O)C#N)N=C(N)N,5.1498,73.05,-0.2377,-0.085,0.1527,0.112452,33.088,-450.150224,-450.140962,-450.140018,-450.184869,9
57741,CC(C)C#CC#CC#C,1.6877,119.23,-0.2306,-0.0444,0.1862,0.133053,36.242,-347.495128,-347.484972,-347.484028,-347.530747,9
57742,CC(C)C#CC#CC#N,6.5747,109.13,-0.2633,-0.07,0.1934,0.122922,33.917,-363.59399,-363.584247,-363.583303,-363.629457,9
57743,CC(O)C#CC#CC#C,1.3091,110.89,-0.2377,-0.0556,0.1821,0.109363,35.048,-383.416012,-383.406111,-383.405167,-383.451429,9
57744,CC(O)C#CC#CC#N,5.2084,100.75,-0.2707,-0.081,0.1897,0.099218,32.72,-399.513719,-399.504234,-399.50329,-399.548979,9
57745,CC(C)C#CC#CC=O,4.8535,104.22,-0.2551,-0.0793,0.1759,0.132743,35.092,-384.659076,-384.648601,-384.647657,-384.69869,9
57746,CC(O)C#CC#CC=O,3.7151,96.08,-0.2651,-0.0858,0.1793,0.109118,33.91,-420.579566,-420.5694,-420.568456,-420.616657,9
57747,CC(C)C#CC(=O)C#C,3.9403,89.25,-0.2639,-0.0765,0.1875,0.132139,35.798,-384.644835,-384.634498,-384.633554,-384.68228,9
57748,CC(C)C#CC(=O)C#N,5.4966,84.0,-0.2944,-0.1043,0.1901,0.121504,33.999,-400.74492,-400.734867,-400.733923,-400.782257,9
57749,CC(O)C#CC(=O)C#C,3.2827,81.98,-0.2717,-0.0836,0.1881,0.108488,34.591,-420.565761,-420.555688,-420.554744,-420.602455,9
57750,CC(O)C#CC(=O)C#N,4.3647,76.64,-0.2988,-0.1114,0.1874,0.097832,32.782,-436.664722,-436.654942,-436.653998,-436.701482,9
57751,CC(C)C#CC(=O)C=O,2.8582,82.21,-0.2566,-0.1015,0.1551,0.131925,34.89,-421.821461,-421.811069,-421.810125,-421.859956,9
57752,CC(O)C#CC(=O)C=O,1.9672,74.82,-0.2633,-0.1084,0.1549,0.108296,33.695,-457.74201,-457.731895,-457.730951,-457.779386,9
57753,CC(C)C#CC(C)(C)C,0.0634,99.3,-0.2395,0.0631,0.3026,0.225192,43.705,-352.353118,-352.341084,-352.34014,-352.393186,9
57754,CC(C)C#CC(C)(C)O,1.3188,92.11,-0.2415,0.0487,0.2902,0.20138,42.614,-388.27646,-388.264672,-388.263728,-388.314756,9
57755,CC(O)C#CC(C)(C)C,1.7972,91.84,-0.2475,0.0421,0.2896,0.201618,42.513,-388.275708,-388.26391,-388.262966,-388.314945,9
57756,CC(O)C#CC(C)(C)O,1.9717,84.8,-0.2526,0.0376,0.2902,0.177802,41.405,-424.199145,-424.187615,-424.186671,-424.236761,9
57757,CC(C)C#CC(C)C#C,0.6766,94.23,-0.246,0.0403,0.2863,0.178753,40.066,-349.903429,-349.892178,-349.891234,-349.941671,9
57758,CC(C)C#CC(C)C#N,4.0783,89.09,-0.2646,0.0203,0.2849,0.168513,37.997,-366.011346,-366.000462,-365.999518,-366.049089,9
57759,CC(C)C#CC(N)C#N,2.9565,85.8,-0.2672,0.0065,0.2736,0.157683,37.479,-382.051106,-382.040356,-382.039412,-382.088721,9
57760,CC(C)C#CC(O)C#C,1.9763,87.0,-0.2539,0.0121,0.2659,0.155248,38.699,-385.82273,-385.811763,-385.810819,-385.860859,9
57761,CC(C)C#CC(O)C#N,4.2034,82.09,-0.2764,-0.0094,0.267,0.144855,36.697,-401.92865,-401.918033,-401.917088,-401.966548,9
57762,CC(O)C#CC(C)C#C,1.2247,86.74,-0.2549,0.0304,0.2852,0.155186,38.845,-385.825729,-385.814736,-385.813792,-385.863724,9
57763,CC(O)C#CC(C)C#N,2.6071,81.66,-0.2728,0.0132,0.2861,0.144906,36.757,-401.933047,-401.922413,-401.921468,-401.971523,9
57764,CC(O)C#CC(N)C#N,3.5757,78.33,-0.2665,-0.001,0.2655,0.134097,36.225,-417.971889,-417.961401,-417.960457,-418.009637,9
57765,CC(O)C#CC(O)C#C,1.5606,79.66,-0.2616,0.0051,0.2667,0.131718,37.448,-421.744662,-421.733992,-421.733048,-421.781813,9
57766,CC(O)C#CC(O)C#N,3.0141,74.72,-0.2824,-0.0158,0.2666,0.12133,35.419,-437.849839,-437.839543,-437.838599,-437.886815,9
57767,CC(C)C#CC(C)C=O,2.8422,90.2,-0.242,-0.0255,0.2166,0.178708,38.949,-387.085469,-387.074181,-387.073237,-387.124112,9
57768,CC(C)C#CC(O)C=O,2.7302,82.77,-0.2533,-0.0413,0.212,0.155433,37.106,-423.00897,-422.998246,-422.997302,-423.04833,9
57769,CC(O)C#CC(C)C=O,1.4587,82.65,-0.2496,-0.0316,0.218,0.155033,37.779,-423.007318,-422.996254,-422.995309,-423.045789,9
57770,CC(O)C#CC(O)C=O,3.0882,75.26,-0.2623,-0.0484,0.2139,0.131823,35.916,-458.930161,-458.919712,-458.918768,-458.96784,9
57771,CC(C)C#CC1(CC1)C,0.0693,97.45,-0.2246,0.059,0.2836,0.203476,39.816,-351.131869,-351.120991,-351.120046,-351.168889,9
57772,CC(C)C#CC1(C)CN1,1.7365,93.94,-0.2259,0.0456,0.2715,0.19219,38.923,-367.173627,-367.162843,-367.161899,-367.211149,9
57773,CC(C)C#CC1(C)CO1,1.9358,89.81,-0.2434,0.0347,0.2781,0.179249,38.198,-387.054143,-387.043461,-387.042517,-387.091447,9
57774,CC(C)C#CC1(CC1)O,1.5326,90.24,-0.2276,0.0428,0.2703,0.179688,38.589,-387.053893,-387.043292,-387.042348,-387.092146,9
57775,CC(O)C#CC1(C)CC1,1.908,90.16,-0.2355,0.0392,0.2747,0.179804,38.649,-387.054908,-387.044214,-387.04327,-387.092424,9
57776,CC(O)C#CC1(C)CN1,1.4211,86.72,-0.2353,0.0257,0.261,0.168639,37.699,-403.096089,-403.08558,-403.084636,-403.132797,9
57777,CC(O)C#CC1(C)CO1,2.6495,82.5,-0.2534,0.0162,0.2697,0.1556,37.016,-422.975884,-422.965434,-422.96449,-423.013091,9
57778,CC(O)C#CC1(O)CC1,1.524,83.11,-0.2385,0.0319,0.2703,0.15604,37.412,-422.976665,-422.966307,-422.965363,-423.013865,9
57779,CC(C)C#CC1CC1C,0.2347,97.78,-0.2243,0.054,0.2783,0.203792,39.403,-351.131966,-351.121079,-351.120135,-351.170078,9
57780,CC(C)C#CC1CC1O,1.6788,90.48,-0.2371,0.0425,0.2796,0.179941,38.223,-387.054436,-387.043799,-387.042855,-387.092166,9
57781,CC(C)C#CC1CN1C,1.483,93.83,-0.2186,0.0415,0.2601,0.192008,38.394,-367.162431,-367.15172,-367.150776,-367.199833,9
57782,CC(C)C#CC1NC1C,1.2958,94.28,-0.2311,0.0434,0.2745,0.19239,38.543,-367.171758,-367.161003,-367.160059,-367.209458,9
57783,CC(C)C#CC1OC1C,2.017,89.79,-0.2428,0.0304,0.2732,0.179519,37.82,-387.05519,-387.044505,-387.043561,-387.093901,9
57784,CC(O)C#CC1CC1C,1.848,90.45,-0.2352,0.0374,0.2726,0.180164,38.238,-387.05504,-387.044377,-387.043433,-387.092402,9
57785,CC(O)C#CC1CC1O,2.4735,83.16,-0.244,0.0262,0.2702,0.156306,37.029,-422.977063,-422.966666,-422.965722,-423.014195,9
57786,CC(O)C#CC1CN1C,1.1592,87.31,-0.2267,0.0243,0.251,0.168399,37.202,-403.0849,-403.07443,-403.073486,-403.122006,9
57787,CC(O)C#CC1NC1C,2.8477,86.86,-0.2411,0.0271,0.2682,0.168763,37.361,-403.094146,-403.083628,-403.082684,-403.131359,9
57788,CC(O)C#CC1OC1C,2.383,82.8,-0.2529,0.0132,0.266,0.155897,36.622,-422.977045,-422.966619,-422.965675,-423.014385,9
57789,CC(C)C#CC1CCC1,0.1249,97.44,-0.2362,0.0537,0.2899,0.204926,37.755,-351.130564,-351.120158,-351.119214,-351.168054,9
57790,CC(C)C#CC1CCO1,1.7963,89.99,-0.2415,0.0293,0.2708,0.180951,36.044,-387.048499,-387.038204,-387.03726,-387.086164,9
57791,CC(C)C#CC1COC1,1.9154,89.15,-0.2458,0.0432,0.2891,0.181099,35.966,-387.047524,-387.03727,-387.036325,-387.085274,9
57792,CC(O)C#CC1CCC1,1.8746,90.23,-0.2447,0.0362,0.2809,0.181372,36.552,-387.053089,-387.042915,-387.041971,-387.090908,9
57793,CC(O)C#CC1CCO1,1.1136,82.28,-0.2498,0.0204,0.2702,0.157368,34.817,-422.970915,-422.960894,-422.95995,-423.008538,9
57794,CC(O)C#CC1COC1,1.0008,81.73,-0.2529,0.027,0.2798,0.157594,34.739,-422.969535,-422.959577,-422.958633,-423.006274,9
57795,CC(C)C#CCC(=O)C,2.9414,89.14,-0.2353,-0.0125,0.2228,0.178436,39.132,-387.096702,-387.085384,-387.08444,-387.135318,9
57796,CC(C)C#CCC(=O)N,3.233,85.35,-0.2388,0.0297,0.2685,0.167943,38.911,-403.165615,-403.15429,-403.153345,-403.20542,9
57797,CC([NH3+])C#CCC([O-])=O,5.7403,78.29,-0.2576,0.0152,0.2728,0.145829,35.926,-439.089471,-439.079182,-439.078238,-439.126735,9
57798,CC(O)C#CCC(C)=O,3.3997,81.87,-0.2476,-0.0181,0.2295,0.154554,37.999,-423.018445,-423.007218,-423.006274,-423.057962,9
57799,CC(O)C#CCC(N)=O,2.9513,78.32,-0.2422,0.0245,0.2667,0.145057,37.222,-439.09345,-439.082753,-439.081809,-439.131403,9
57800,CC(C)C#CCC1CC1,0.128,96.04,-0.2391,0.0596,0.2987,0.204094,38.802,-351.126238,-351.115455,-351.114511,-351.1642,9
57801,CC(C)C#CCC1CN1,1.5181,92.75,-0.2414,0.0517,0.2931,0.192938,37.766,-367.1659,-367.155279,-367.154335,-367.204102,9
57802,CC(C)C#CCC1CO1,1.6346,89.36,-0.2435,0.0532,0.2968,0.180025,37.064,-387.047952,-387.037395,-387.036451,-387.086639,9
57803,CC(C)C#CCN1CC1,1.6476,91.36,-0.2328,0.0433,0.2761,0.192606,37.673,-367.158399,-367.14792,-367.146976,-367.195266,9
57804,CC(O)C#CCC1CC1,1.7487,88.72,-0.2475,0.0423,0.2899,0.18047,37.615,-387.048875,-387.038319,-387.037375,-387.087062,9
57805,CC(O)C#CCC1CN1,2.08,84.95,-0.2485,0.0349,0.2833,0.169408,36.532,-403.088425,-403.078089,-403.077145,-403.125913,9
57806,CC(O)C#CCC1CO1,2.4092,81.9,-0.252,0.0356,0.2876,0.156446,35.856,-422.970295,-422.959994,-422.95905,-423.008348,9
57807,CC(O)C#CCN1CC1,1.125,84.6,-0.2372,0.0341,0.2713,0.168885,36.498,-403.080822,-403.070537,-403.069593,-403.117996,9
57808,CC(C)C#CCCC#C,0.7787,96.07,-0.2457,0.0449,0.2906,0.179127,39.418,-349.90752,-349.896302,-349.895358,-349.946227,9
57809,CC(C)C#CCCC#N,4.3475,90.59,-0.2594,0.0262,0.2857,0.168899,37.318,-366.015624,-366.004777,-366.003833,-366.054221,9
57810,CC(O)C#CCCC#C,1.3599,88.62,-0.2531,0.0327,0.2859,0.155507,38.219,-385.829898,-385.81892,-385.817976,-385.868438,9
57811,CC(O)C#CCCC#N,3.3177,83.14,-0.2679,0.0184,0.2863,0.145294,36.105,-401.93752,-401.926936,-401.925992,-401.975635,9
57812,CC(C)C#CCCC=O,2.7861,90.65,-0.2445,-0.0257,0.2189,0.178912,38.266,-387.084249,-387.072997,-387.072053,-387.123794,9
57813,CC(C)C#CCNC=O,3.9687,87.44,-0.2454,0.0256,0.271,0.168843,37.371,-403.154572,-403.143618,-403.142674,-403.193855,9
57814,CC(C)C#CCOC=N,3.8386,86.96,-0.2588,0.0198,0.2786,0.168313,37.195,-403.120758,-403.109843,-403.108899,-403.160599,9
57815,CC(C)C#CCOC=O,4.3664,82.91,-0.265,0.0023,0.2673,0.15606,36.211,-423.024029,-423.013307,-423.012363,-423.062702,9
57816,CC(O)C#CCCC=O,2.1941,83.26,-0.251,-0.0297,0.2213,0.155269,37.072,-423.006416,-422.995397,-422.994453,-423.046004,9
57817,CC(O)C#CCNC=O,2.5389,80.07,-0.2521,0.0197,0.2718,0.145266,36.13,-439.076682,-439.066012,-439.065068,-439.115459,9
57818,CC(O)C#CCOC=N,2.5938,79.46,-0.2671,0.0106,0.2776,0.144707,35.977,-439.04264,-439.03201,-439.031066,-439.081045,9
57819,CC(O)C#CCOC=O,4.7461,75.57,-0.2742,-0.0041,0.2701,0.132466,34.983,-458.945212,-458.934772,-458.933828,-458.98335,9
57820,CC(C)C(=O)C#CC#C,2.9287,94.32,-0.26,-0.0773,0.1827,0.131877,36.137,-384.658367,-384.648088,-384.647144,-384.694519,9
57821,CC(C)C(=O)C#CC#N,3.9382,85.77,-0.2854,-0.1031,0.1824,0.121647,33.93,-400.754424,-400.744524,-400.74358,-400.790397,9
57822,CC(O)C(=O)C#CC#C,3.6691,88.19,-0.2707,-0.0917,0.179,0.10856,34.438,-420.585985,-420.576249,-420.575304,-420.621321,9
57823,CC(O)C(=O)C#CC#N,1.7515,79.74,-0.2893,-0.1177,0.1716,0.098166,32.38,-436.680334,-436.670909,-436.669965,-436.715594,9
57824,CN(C)C(=O)C#CC#C,3.6553,93.81,-0.2479,-0.0559,0.192,0.121276,34.967,-400.71811,-400.707979,-400.707034,-400.753731,9
57825,CN(C)C(=O)C#CC#N,5.6156,85.66,-0.267,-0.0816,0.1854,0.111118,32.738,-416.815322,-416.805575,-416.80463,-416.850794,9
57826,CC(C)C(=O)C#CC=O,3.1602,82.21,-0.2739,-0.0818,0.1921,0.131774,34.976,-421.822208,-421.811731,-421.810787,-421.859445,9
57827,CC(O)C(=O)C#CC=O,1.8837,75.68,-0.2819,-0.0931,0.1888,0.108357,33.365,-457.748879,-457.738897,-457.737953,-457.785479,9
57828,CN(C)C(=O)C#CC=O,4.3305,82.11,-0.2585,-0.0766,0.1819,0.121139,33.808,-437.882655,-437.872285,-437.871341,-437.919625,9
57829,CC(C)C(=O)C(=O)C#C,0.4313,76.71,-0.2498,-0.1019,0.1479,0.13141,35.723,-421.820062,-421.809781,-421.808836,-421.85623,9
57830,CC(C)C(=O)C(=O)C#N,4.1223,71.19,-0.2776,-0.1313,0.1463,0.120728,34.005,-437.917798,-437.907795,-437.906851,-437.95378,9
57831,CC(O)C(=O)C(=O)C#C,2.2399,70.28,-0.2689,-0.1154,0.1535,0.108033,34.134,-457.745579,-457.735788,-457.734844,-457.781052,9
57832,CC(O)C(=O)C(=O)C#N,2.2697,64.97,-0.2931,-0.1451,0.148,0.097175,32.548,-473.841701,-473.832112,-473.831168,-473.87714,9
57833,CN(C)C(=N)C(=O)C#C,3.9459,79.17,-0.2321,-0.0849,0.1472,0.133291,35.085,-417.973132,-417.963143,-417.962199,-418.008435,9
57834,CN(C)C(=N)C(=O)C#N,2.8545,74.14,-0.2497,-0.1137,0.136,0.122485,33.433,-434.072128,-434.062369,-434.061425,-434.107377,9
57835,CN(C)C(=O)C(=O)C#C,2.6602,76.17,-0.2472,-0.0808,0.1664,0.120738,34.512,-437.877809,-437.867588,-437.866644,-437.914058,9
57836,CN(C)C(=O)C(=O)C#N,5.7821,70.87,-0.2721,-0.111,0.1611,0.110124,32.767,-453.976578,-453.966631,-453.965686,-454.01283,9
57837,CC(C)C(=O)C(=O)C=O,2.0619,69.97,-0.2449,-0.111,0.1339,0.130906,34.977,-458.990577,-458.98013,-458.979186,-459.027447,9
57838,CC(O)C(=O)C(=O)C=O,1.6701,63.29,-0.2602,-0.1248,0.1354,0.107493,33.397,-494.915745,-494.905791,-494.904847,-494.951995,9
57839,CN(C)C(=N)C(=O)C=O,2.1291,74.19,-0.2297,-0.1063,0.1234,0.13249,34.673,-455.146989,-455.136615,-455.135671,-455.183413,9
57840,CN(C)C(=O)C(=O)C=O,3.5131,69.45,-0.2461,-0.0989,0.1472,0.120499,33.712,-475.051696,-475.041422,-475.040478,-475.088104,9
57841,CC(C)C(=O)C(C)(C)C,2.4208,88.68,-0.2335,-0.0096,0.2239,0.224884,43.279,-389.529379,-389.517581,-389.516636,-389.566196,9
57842,CC(C)C(=O)C(C)(C)O,2.5041,82.1,-0.2364,-0.012,0.2245,0.201135,42.173,-425.459489,-425.447952,-425.447008,-425.496287,9
57843,CC(O)C(=O)C(C)(C)C,2.7763,81.79,-0.2493,-0.0245,0.2248,0.201871,41.482,-425.455724,-425.444546,-425.443602,-425.491732,9
57844,CC(O)C(=O)C(C)(C)O,3.7938,75.17,-0.2566,-0.0275,0.2291,0.177874,40.531,-461.387758,-461.376754,-461.37581,-461.423481,9
57845,CC(C)(C)C(=O)N(C)C,3.229,87.43,-0.2328,0.0339,0.2667,0.214292,41.98,-405.580046,-405.568324,-405.56738,-405.617252,9
57846,CC(C)(C(=O)N(C)C)O,4.475,80.69,-0.2328,0.0343,0.2671,0.190083,41.031,-441.501792,-441.49016,-441.489216,-441.540702,9
57847,CC(C#C)C(=O)N(C)C,3.1697,83.25,-0.2387,0.021,0.2597,0.167667,38.441,-403.143971,-403.133016,-403.132072,-403.180372,9
57848,CC(C#N)C(=O)N(C)C,3.7319,77.9,-0.2539,0.0035,0.2574,0.157317,36.407,-419.251677,-419.241037,-419.240093,-419.288072,9
57849,CC(C)C(=O)C(C)C#C,2.1299,84.78,-0.2398,-0.0192,0.2206,0.178212,39.664,-387.086362,-387.075235,-387.074291,-387.123565,9
57850,CC(C)C(=O)C(C)C#N,4.2304,79.79,-0.263,-0.0399,0.2232,0.167976,37.573,-403.191459,-403.180751,-403.179807,-403.227912,9
57851,CC(C)C(=O)C(O)C#C,2.9434,77.49,-0.2583,-0.0349,0.2234,0.155004,37.794,-423.01045,-422.999852,-422.998908,-423.047483,9
57852,CC(C)C(=O)C(O)C#N,4.0366,72.65,-0.2871,-0.055,0.2321,0.14454,35.829,-439.115572,-439.105297,-439.104353,-439.15242,9
57853,CC(O)C(=O)C(C)C#C,2.7225,77.35,-0.259,-0.0347,0.2244,0.155183,37.881,-423.012501,-423.002071,-423.001127,-423.048017,9
57854,CC(O)C(=O)C(C)C#N,3.4762,72.87,-0.2808,-0.0552,0.2256,0.14458,35.981,-439.118356,-439.10811,-439.107166,-439.154229,9
57855,CC(O)C(=O)C(O)C#C,1.6919,70.57,-0.2697,-0.0485,0.2212,0.131616,36.354,-458.934081,-458.923989,-458.923045,-458.969413,9
57856,CC(O)C(=O)C(O)C#N,2.2594,65.56,-0.2873,-0.0673,0.22,0.121025,34.515,-475.037986,-475.028155,-475.027211,-475.073377,9
57857,CN(C)C(=N)C(O)C#N,4.181,75.53,-0.2327,-0.0157,0.217,0.146021,35.979,-435.262098,-435.251673,-435.250729,-435.298147,9
57858,CN(C)C(=O)C(N)C#C,3.3713,79.53,-0.2404,0.0172,0.2576,0.156844,37.962,-419.186112,-419.175188,-419.174244,-419.222564,9
57859,CN(C)C(=O)C(N)C#N,4.7519,74.3,-0.2596,-0.0008,0.2588,0.146386,35.998,-435.292975,-435.282321,-435.281376,-435.329692,9
57860,CN(C)C(=O)C(O)C#C,4.3955,75.76,-0.2549,0.0088,0.2637,0.144634,36.445,-439.069705,-439.05937,-439.058426,-439.105394,9
57861,CN(C)C(=O)C(O)C#N,5.0862,70.6,-0.2712,-0.01,0.2613,0.134172,34.444,-455.175934,-455.165934,-455.16499,-455.211455,9
57862,CC(C)C(=N)N(C)C=O,0.8968,82.65,-0.2579,-0.0185,0.2394,0.181486,37.438,-420.443189,-420.432839,-420.431895,-420.478888,9
57863,CC(C)C(=O)C(C)C=O,2.12,80.16,-0.246,-0.0468,0.1992,0.17833,38.476,-424.265133,-424.25408,-424.253136,-424.302085,9
57864,CC(C)C(=O)C(O)C=O,4.4473,73.94,-0.2548,-0.0551,0.1997,0.154867,36.665,-460.187696,-460.177225,-460.176281,-460.224122,9
57865,CC(C)C(=O)N(C)C=N,1.973,83.47,-0.2475,-0.0139,0.2336,0.181388,37.644,-420.449927,-420.439367,-420.438423,-420.485746,9
57866,CC(C)C(=O)N(C)C=O,2.0081,78.2,-0.2633,-0.0307,0.2326,0.168655,36.904,-440.348607,-440.338024,-440.33708,-440.384783,9
57867,CC(C=O)C(=O)N(C)C,1.9789,78.49,-0.2431,-0.038,0.2051,0.16786,37.255,-440.324438,-440.313541,-440.312597,-440.361018,9
57868,CC(N)C(=O)N(C)C=O,0.7973,74.72,-0.2538,-0.0346,0.2192,0.157929,36.41,-456.393283,-456.382831,-456.381887,-456.429205,9
57869,CC(O)C(=N)N(C)C=O,2.0778,75.7,-0.2598,-0.0223,0.2375,0.157949,36.21,-456.369248,-456.359182,-456.358237,-456.404558,9
57870,CC(O)C(=O)C(C)C=O,2.0301,73.34,-0.262,-0.0605,0.2015,0.154952,36.861,-460.19274,-460.182141,-460.181197,-460.229222,9
57871,CC(O)C(=O)C(O)C=O,2.979,66.65,-0.2679,-0.0691,0.1988,0.131625,35.058,-496.112807,-496.10287,-496.101925,-496.148253,9
57872,CC(O)C(=O)N(C)C=N,1.8513,76.31,-0.2589,-0.0264,0.2326,0.157928,36.07,-456.37747,-456.367313,-456.366369,-456.412959,9
57873,CC(O)C(=O)N(C)C=O,2.4152,70.78,-0.2663,-0.0429,0.2234,0.145424,35.212,-476.274429,-476.264463,-476.263519,-476.309592,9
57874,CN(C)C(=O)C(O)C=O,5.8661,71.76,-0.2478,-0.0359,0.2119,0.144243,35.519,-476.246118,-476.235712,-476.234768,-476.282351,9
57875,CN(C)C(=O)N(C)C=N,3.4474,80.67,-0.2394,0.005,0.2444,0.170046,36.685,-436.496581,-436.485969,-436.485025,-436.532587,9
57876,CN(C)C(=O)N(C)C=O,3.3962,75.32,-0.2526,-0.006,0.2467,0.15752,35.803,-456.396829,-456.386235,-456.385291,-456.433293,9
57877,CC(C)C(=O)C1(CC1)C,2.5366,86.54,-0.2364,-0.0102,0.2262,0.203576,39.044,-388.311841,-388.30138,-388.300435,-388.34737,9
57878,CC(C)C(=O)C1(C)CN1,2.674,82.93,-0.2483,-0.022,0.2264,0.192365,38.094,-404.355533,-404.3452,-404.344256,-404.390761,9
57879,CC(C)C(=O)C1(C)CO1,1.2673,78.64,-0.2416,-0.0237,0.2179,0.178978,37.733,-424.232628,-424.222204,-424.22126,-424.268278,9
57880,CC(C)C(=O)C1(CC1)O,2.2615,79.67,-0.2345,-0.0135,0.2209,0.179459,38.071,-424.238067,-424.227805,-424.226861,-424.273404,9
57881,CC(O)C(=O)C1(C)CC1,3.2263,79.55,-0.255,-0.0249,0.2302,0.180263,37.391,-424.24065,-424.230676,-424.229732,-424.275583,9
57882,CC(O)C(=O)C1(C)CN1,1.8416,76.53,-0.2591,-0.0375,0.2216,0.169037,36.452,-440.28211,-440.272245,-440.271301,-440.31701,9
57883,CC(O)C(=O)C1(C)CO1,2.7164,72.05,-0.2625,-0.0399,0.2226,0.155872,35.927,-460.160953,-460.151157,-460.150213,-460.195634,9
57884,CC(O)C(=O)C1(O)CC1,2.9054,72.96,-0.256,-0.0293,0.2267,0.156203,36.359,-460.166815,-460.157086,-460.156141,-460.201483,9
57885,CC1(CC1)C(=O)N(C)C,3.3131,84.13,-0.2331,0.031,0.2642,0.192379,38.103,-404.365912,-404.355384,-404.354439,-404.401405,9
57886,CN(C)C(=O)C1(C)CN1,2.5202,80.49,-0.2322,0.0204,0.2526,0.181269,37.205,-420.406878,-420.396493,-420.395549,-420.442255,9
57887,CN(C)C(=O)C1(C)CO1,1.9402,77.03,-0.2369,0.0234,0.2604,0.168045,36.668,-440.290595,-440.280059,-440.279115,-440.327241,9
57888,CN(C)C(=O)C1(CC1)O,2.3536,77.68,-0.2319,0.0216,0.2534,0.168815,36.829,-440.291982,-440.281768,-440.280824,-440.327689,9
57889,CC(C)C(=O)C1CC1C,2.4906,87.25,-0.2363,-0.0105,0.2258,0.203554,38.834,-388.314205,-388.303593,-388.302648,-388.350363,9
57890,CC(C)C(=O)C1CC1O,3.2036,80.81,-0.24,-0.0222,0.2178,0.180334,36.88,-424.241118,-424.231171,-424.230227,-424.276511,9
57891,CC(C)C(=O)C1CN1C,1.5729,84.59,-0.225,-0.0243,0.2006,0.19174,37.88,-404.342101,-404.331641,-404.330697,-404.377983,9
57892,CC(C)C(=O)C1NC1C,2.6505,83.15,-0.2338,-0.015,0.2188,0.192012,38.168,-404.350731,-404.340155,-404.339211,-404.386848,9
57893,CC(C)C(=O)C1OC1C,1.7665,79.28,-0.243,-0.0247,0.2183,0.179145,37.445,-424.233145,-424.222674,-424.22173,-424.26908,9
57894,CC(C)C(=O)N1CC1C,2.7788,84.78,-0.2411,0.0073,0.2485,0.191801,37.964,-404.365483,-404.354854,-404.35391,-404.4019,9
57895,CC(O)C(=O)C1CC1C,3.2991,80.51,-0.2595,-0.0257,0.2338,0.180457,37.033,-424.243557,-424.233535,-424.232591,-424.278803,9
57896,CC(O)C(=O)C1CC1O,2.9524,73.92,-0.2519,-0.0359,0.216,0.157046,35.302,-460.169127,-460.159685,-460.158741,-460.203738,9
57897,CC(O)C(=O)C1CN1C,1.9315,77.96,-0.2399,-0.0398,0.2001,0.168601,36.114,-440.270484,-440.260606,-440.259662,-440.305584,9
57898,CC(O)C(=O)C1NC1C,3.8489,76.4,-0.2542,-0.0304,0.2238,0.168752,36.455,-440.279156,-440.269125,-440.268181,-440.314548,9
57899,CC(O)C(=O)C1OC1C,2.5553,72.62,-0.2631,-0.0403,0.2229,0.155811,35.775,-460.160938,-460.150989,-460.150045,-460.19622,9
57900,CC(O)C(=O)N1CC1C,3.8693,77.6,-0.2539,-0.0075,0.2465,0.168695,36.165,-440.291652,-440.281637,-440.280693,-440.327406,9
57901,CC1CC1C(=O)N(C)C,3.287,85.83,-0.2324,0.0283,0.2607,0.192871,37.605,-404.370595,-404.360013,-404.359068,-404.407005,9
57902,CC1CN1C(=O)N(C)C,3.1223,81.82,-0.2299,0.0473,0.2773,0.181016,36.755,-420.415382,-420.40498,-420.404036,-420.450997,9
57903,CC1NC1C(=O)N(C)C,4.6011,82.17,-0.2333,0.0241,0.2574,0.181307,36.844,-420.406092,-420.395624,-420.39468,-420.442471,9
57904,CC1OC1C(=O)N(C)C,4.6576,78.22,-0.241,0.0143,0.2553,0.168418,36.147,-440.289735,-440.279345,-440.278401,-440.325926,9
57905,CN(C)C(=O)C1CC1O,4.5746,79.33,-0.2312,0.0162,0.2474,0.16982,35.506,-440.298274,-440.288408,-440.287464,-440.333788,9
57906,CN(C)C(=O)C1CN1C,2.772,82.8,-0.2204,0.0135,0.2339,0.181193,36.615,-420.398818,-420.388426,-420.387482,-420.434965,9
57907,CC(C)C(=O)C1CCC1,2.4968,86.67,-0.2347,-0.0098,0.2249,0.204478,37.262,-388.309615,-388.299326,-388.298382,-388.346072,9
57908,CC(C)C(=O)C1CCO1,1.5637,78.64,-0.2318,-0.0178,0.214,0.180425,35.68,-424.229144,-424.219023,-424.218079,-424.265596,9
57909,CC(C)C(=O)C1COC1,3.3375,78.89,-0.2468,-0.0202,0.2265,0.180698,35.413,-424.225564,-424.215472,-424.214528,-424.262178,9
57910,CC(C)C(=O)N1CCC1,3.7504,84.7,-0.2324,0.0313,0.2638,0.193382,36.267,-404.374784,-404.364408,-404.363464,-404.412625,9
57911,CC(O)C(=O)C1CCC1,3.0435,79.59,-0.2584,-0.0287,0.2296,0.181519,35.403,-424.238402,-424.228778,-424.227834,-424.273647,9
57912,CC(O)C(=O)C1CCO1,3.1556,72.32,-0.2504,-0.0346,0.2157,0.157345,33.818,-460.153506,-460.143949,-460.143005,-460.189289,9
57913,CC(O)C(=O)C1COC1,2.7382,72.22,-0.2589,-0.0377,0.2212,0.1575,33.676,-460.153323,-460.143759,-460.142815,-460.189469,9
57914,CC(O)C(=O)N1CCC1,4.6929,77.24,-0.2456,0.0184,0.264,0.170355,34.445,-440.303608,-440.293969,-440.293025,-440.338846,9
57915,CN(C)C(=O)C1CCC1,3.3348,84.93,-0.2335,0.0315,0.265,0.193754,36.106,-404.367755,-404.357568,-404.356624,-404.403909,9
57916,CN(C)C(=O)C1CCO1,4.5533,77.22,-0.2361,0.0242,0.2602,0.169693,34.438,-440.283106,-440.272998,-440.272053,-440.319958,9
57917,CN(C)C(=O)C1COC1,4.2083,76.91,-0.2433,0.0207,0.264,0.170043,34.254,-440.284414,-440.274462,-440.273518,-440.320426,9
57918,CN(C)C(=O)N1CCC1,3.3454,81.5,-0.2264,0.0538,0.2802,0.182656,35.011,-420.421086,-420.411115,-420.410171,-420.456473,9
57919,CC(C)C(=N)NC(=O)C,4.8532,81.73,-0.2424,-0.0111,0.2312,0.180609,38.235,-420.463381,-420.452509,-420.451565,-420.500478,9
57920,CC(C)C(=N)NC(=O)N,5.4093,78.11,-0.2438,0.0088,0.2526,0.170356,37.83,-436.525902,-436.515456,-436.514512,-436.561885,9
57921,CC(C)C(=N)OC(C)=O,3.3035,77.43,-0.2604,-0.0182,0.2422,0.167553,37.268,-440.340915,-440.33021,-440.329265,-440.377902,9
57922,CC(C)C(=N)OC(N)=O,4.3241,73.69,-0.2593,0.0085,0.2678,0.157208,36.969,-456.406994,-456.396532,-456.395588,-456.443389,9
57923,CC(C)C(=O)CC(=O)C,1.7967,80.44,-0.2467,-0.0361,0.2106,0.178602,38.326,-424.27773,-424.2669,-424.265956,-424.3143,9
57924,CC(C)C(=O)CC(=O)N,2.3196,76.68,-0.2453,-0.0312,0.2142,0.168773,37.335,-440.352308,-440.341872,-440.340928,-440.389307,9
57925,CC(C)C(=O)NC(=N)C,0.8155,83.8,-0.2529,-0.0099,0.2429,0.181147,37.912,-420.46564,-420.454969,-420.454025,-420.503155,9
57926,CC(C)C(=O)NC(=O)C,5.659,78.09,-0.2395,-0.0197,0.2199,0.167825,37.599,-440.35685,-440.345963,-440.345019,-440.394269,9
57927,CC(C)C(=O)NC(=N)N,0.7218,80.02,-0.2297,-0.0021,0.2276,0.170571,37.448,-436.52923,-436.518947,-436.518003,-436.565638,9
57928,CC(C)C(=O)NC(=O)N,5.9272,74.49,-0.2433,-0.004,0.2393,0.157721,36.98,-456.419864,-456.409398,-456.408454,-456.456966,9
57929,CC(C)C(=O)OC(C)=N,1.9958,77.39,-0.2719,-0.0065,0.2654,0.167543,37.264,-440.337135,-440.326413,-440.325469,-440.374298,9
57930,CC(N)C(=O)NC(C)=O,4.9416,74.51,-0.2373,-0.0235,0.2138,0.157003,37.133,-456.401833,-456.391033,-456.390088,-456.439108,9
57931,CC(N)C(=O)NC(N)=O,6.1277,71.02,-0.2383,-0.0086,0.2297,0.147013,36.408,-472.46324,-472.453021,-472.452077,-472.499397,9
57932,CC(N)C(=O)OC(C)=N,2.3105,73.93,-0.249,-0.0116,0.2375,0.156768,36.803,-456.381311,-456.370666,-456.369722,-456.418489,9
57933,CC(O)C(=N)NC(C)=O,3.8881,74.73,-0.2429,-0.0146,0.2284,0.157437,36.57,-456.392243,-456.381838,-456.380894,-456.429083,9
57934,CC(O)C(=N)NC(N)=O,4.283,71.1,-0.2444,0.0038,0.2481,0.147316,36.068,-472.455368,-472.445474,-472.44453,-472.490699,9
57935,CC(O)C(=N)OC(C)=O,3.8323,70.5,-0.2623,-0.0314,0.2309,0.144149,35.708,-476.268754,-476.258514,-476.25757,-476.305063,9
57936,CC(O)C(=N)OC(N)=O,5.0175,66.73,-0.2595,-0.0036,0.2558,0.133651,35.489,-492.335366,-492.325228,-492.324284,-492.371454,9
57937,CC(O)C(=O)CC(C)=O,2.7954,73.9,-0.2599,-0.0527,0.2072,0.154955,36.814,-460.204703,-460.19415,-460.193206,-460.241917,9
57938,CC(O)C(=O)CC(N)=O,3.8184,69.48,-0.237,-0.028,0.209,0.1458,35.62,-476.280188,-476.27033,-476.269386,-476.315644,9
57939,CC(O)C(=O)NC(C)=N,1.8892,76.43,-0.2615,-0.0217,0.2398,0.157791,36.265,-456.393389,-456.383278,-456.382334,-456.429213,9
57940,CC(O)C(=O)NC(C)=O,5.4017,71.11,-0.2575,-0.0329,0.2245,0.144448,35.9,-476.284877,-476.274526,-476.273581,-476.321508,9
57941,CC(O)C(=O)NC(N)=N,1.7091,72.62,-0.24,-0.0146,0.2254,0.147027,36.031,-472.45617,-472.446317,-472.445373,-472.491482,9
57942,CC(O)C(=O)NC(N)=O,6.0503,67.42,-0.2623,-0.0169,0.2455,0.134346,35.297,-492.34808,-492.338172,-492.337228,-492.383957,9
57943,CC(O)C(=O)OC(C)=N,3.1903,70.46,-0.2718,-0.0193,0.2525,0.144101,35.787,-476.262703,-476.252418,-476.251474,-476.299194,9
57944,CN(C)C(=[NH2+])CC([O-])=O,1.1194,75.16,-0.1909,0.045,0.236,0.155279,38.754,-456.391606,-456.379921,-456.378977,-456.432082,9
57945,CC(=O)CC(=O)N(C)C,1.492,78.35,-0.2423,-0.0252,0.2171,0.168164,37.039,-440.336973,-440.326225,-440.325281,-440.373603,9
57946,CN(C)C(=O)CC(=O)N,2.0763,74.25,-0.245,0.0055,0.2505,0.158521,36.075,-456.411072,-456.400741,-456.399797,-456.447375,9
57947,CC(=N)NC(=O)N(C)C,2.2382,81.64,-0.2372,0.0138,0.251,0.169888,37.11,-436.514543,-436.50378,-436.502835,-436.551525,9
57948,CC(=O)NC(=O)N(C)C,6.3699,76.32,-0.2396,0.0013,0.2409,0.156543,36.738,-456.406083,-456.39509,-456.394146,-456.443842,9
57949,CN(C)C(=O)NC(=O)N,6.1189,72.45,-0.2389,0.0205,0.2594,0.146436,36.12,-472.46934,-472.458809,-472.457865,-472.506015,9
57950,CN(C)C(=O)OC(C)=N,3.2131,75.69,-0.242,0.0151,0.2571,0.156472,36.295,-456.388888,-456.378097,-456.377153,-456.426575,9
57951,CC(C)C(=N)OC1CC1,2.123,83.72,-0.261,0.033,0.294,0.192451,37.374,-404.347437,-404.337261,-404.336317,-404.383229,9
57952,CC(C)C(=O)CC1CC1,2.3346,86.26,-0.2361,-0.0066,0.2295,0.20329,38.456,-388.30651,-388.29584,-388.294896,-388.343567,9
57953,CC(C)C(=O)CC1CN1,2.5579,82.82,-0.2387,-0.0188,0.2198,0.192774,37.193,-404.343017,-404.332655,-404.331711,-404.379556,9
57954,CC(C)C(=O)CC1CO1,2.0844,78.92,-0.2442,-0.0163,0.2278,0.179333,36.717,-424.228317,-424.217856,-424.216912,-424.265549,9
57955,CC(C)C(=O)CN1CC1,1.9683,83.43,-0.2339,-0.0178,0.2161,0.191896,37.284,-404.335926,-404.325497,-404.324553,-404.372449,9
57956,CC(C)C(=O)NC1CC1,3.2407,83.88,-0.2362,0.0342,0.2703,0.192851,37.763,-404.375381,-404.364899,-404.363955,-404.412383,9
57957,CC(C)C(=O)OC1CC1,1.7623,80.16,-0.263,0.0166,0.2796,0.180038,36.559,-424.254142,-424.243878,-424.242934,-424.291094,9
57958,CC(N)C(=O)OC1CC1,2.2026,76.59,-0.2354,0.0125,0.2479,0.169311,36.019,-440.296792,-440.286711,-440.285767,-440.333511,9
57959,CC(O)C(=N)OC1CC1,4.0081,76.84,-0.2535,0.0201,0.2736,0.16907,35.817,-440.276063,-440.266323,-440.265379,-440.311383,9
57960,CC(O)C(=O)CC1CC1,2.8403,79.3,-0.2584,-0.0232,0.2352,0.180104,36.639,-424.234825,-424.224716,-424.223771,-424.271627,9
57961,CC(O)C(=O)CC1CN1,3.4071,75.95,-0.2564,-0.0323,0.2241,0.169226,35.587,-440.271928,-440.262013,-440.261069,-440.308658,9
57962,CC(O)C(=O)CC1CO1,1.1996,71.99,-0.2645,-0.0331,0.2315,0.156138,34.93,-460.156411,-460.146567,-460.145623,-460.19254,9
57963,CC(O)C(=O)CN1CC1,3.5418,76.4,-0.2512,-0.0267,0.2245,0.16857,35.594,-440.266704,-440.256875,-440.255931,-440.302302,9
57964,CC(O)C(=O)NC1CC1,4.1189,76.38,-0.2531,0.0182,0.2713,0.169638,35.955,-440.304048,-440.294148,-440.293204,-440.340001,9
57965,CC(O)C(=O)OC1CC1,2.9253,73.06,-0.2653,0.0027,0.268,0.156759,34.979,-460.180712,-460.170939,-460.169995,-460.216852,9
57966,CN(C)C(=O)CC1CC1,3.2702,84.95,-0.2336,0.0361,0.2696,0.192823,37.204,-404.364206,-404.353663,-404.352719,-404.400927,9
57967,CN(C)C(=O)CC1CN1,3.6301,80.8,-0.2378,0.0247,0.2625,0.181917,36.072,-420.400907,-420.390548,-420.389604,-420.437806,9
57968,CN(C)C(=O)CC1CO1,4.3099,78.05,-0.2397,0.0297,0.2694,0.168779,35.502,-440.286283,-440.275957,-440.275012,-440.323073,9
57969,CN(C)C(=O)CN1CC1,2.5592,81.79,-0.2322,0.0269,0.2591,0.1816,35.922,-420.396738,-420.386541,-420.385596,-420.432707,9
57970,CN(C)C(=O)NC1CC1,3.5356,81.8,-0.2263,0.0634,0.2898,0.18166,36.741,-420.423165,-420.412733,-420.411789,-420.459567,9
57971,CN(C)C(=O)OC1CC1,2.3,78.26,-0.2356,0.0618,0.2974,0.169066,35.529,-440.306344,-440.296055,-440.295111,-440.34316,9
57972,CC(C)C(=N)OCC#C,1.7617,83.53,-0.2676,0.0217,0.2893,0.167579,37.836,-403.121561,-403.110964,-403.11002,-403.158043,9
57973,CC(C)C(=N)OCC#N,2.0241,78.62,-0.2853,-0.0015,0.2838,0.157145,35.848,-419.225566,-419.21532,-419.214375,-419.261891,9
57974,CC(C)C(=O)CCC#C,2.3393,85.6,-0.2428,-0.0151,0.2277,0.178391,39.066,-387.088151,-387.077089,-387.076145,-387.125593,9
57975,CC(C)C(=O)CCC#N,4.0147,80.6,-0.2602,-0.0288,0.2314,0.168141,36.958,-403.19677,-403.186063,-403.185118,-403.234351,9
57976,CC(C)C(=O)NCC#C,3.0744,83.24,-0.2454,0.0247,0.27,0.168109,38.218,-403.153922,-403.143126,-403.142182,-403.191213,9
57977,CC(C)C(=O)NCC#N,3.9435,78.12,-0.2643,0.006,0.2703,0.157733,36.175,-419.26026,-419.249813,-419.248869,-419.297785,9
57978,CC(C)C(=O)OCC#C,1.5751,77.87,-0.2692,0.0109,0.2801,0.155534,36.846,-423.030587,-423.020038,-423.019094,-423.068014,9
57979,CC(C)C(=O)OCC#N,3.8632,73.15,-0.2893,-0.0071,0.2822,0.145156,34.819,-439.13549,-439.125301,-439.124357,-439.172931,9
57980,CC([NH3+])C(=O)[N-]CC#N,7.3192,75.7,-0.2659,0.0069,0.2729,0.147033,34.901,-435.288094,-435.278232,-435.277288,-435.324554,9
57981,CC(N)C(=O)OCC#C,1.3756,75.8,-0.2469,0.0072,0.2541,0.144615,36.478,-439.075255,-439.064729,-439.063784,-439.112486,9
57982,CC(N)C(=O)OCC#N,3.4073,69.7,-0.2575,-0.0102,0.2473,0.134418,34.345,-455.179405,-455.169349,-455.168405,-455.216399,9
57983,CC(O)C(=N)OCC#C,3.7944,75.2,-0.2552,0.0093,0.2644,0.144432,36.177,-439.050445,-439.040391,-439.039446,-439.086122,9
57984,CC(O)C(=N)OCC#N,4.0284,70.57,-0.2664,-0.0132,0.2532,0.133809,34.357,-455.153024,-455.143243,-455.142299,-455.188712,9
57985,CC(O)C(=O)CCC#C,2.2635,78.5,-0.2614,-0.0315,0.2299,0.155208,37.258,-423.016141,-423.005676,-423.004731,-423.052676,9
57986,CC(O)C(=O)CCC#N,1.9523,73.55,-0.2783,-0.0451,0.2332,0.144909,35.218,-439.12381,-439.11369,-439.112746,-439.160221,9
57987,CC(O)C(=O)NCC#C,3.7605,75.58,-0.2587,0.0122,0.2709,0.144744,36.533,-439.081732,-439.071407,-439.070463,-439.118669,9
57988,CC(O)C(=O)NCC#N,2.8965,70.56,-0.2728,-0.0061,0.2666,0.134385,34.557,-455.186804,-455.176865,-455.175921,-455.223213,9
57989,CC(O)C(=O)OCC#C,2.5458,70.76,-0.269,-0.002,0.2669,0.132218,35.312,-458.956534,-458.946458,-458.945514,-458.99299,9
57990,CC(O)C(=O)OCC#N,3.1571,66.1,-0.281,-0.0198,0.2612,0.121718,33.413,-475.060064,-475.05029,-475.049346,-475.096443,9
57991,CN(C)C(=O)CCC#C,3.5064,83.97,-0.2401,0.028,0.268,0.167864,37.843,-403.146732,-403.135769,-403.134825,-403.183961,9
57992,CN(C)C(=O)CCC#N,5.1827,78.89,-0.2519,0.0147,0.2666,0.157667,35.733,-419.255829,-419.24524,-419.244296,-419.292886,9
57993,CN(C)C(=O)NCC#C,3.6301,80.18,-0.2328,0.0378,0.2706,0.156938,37.239,-419.201046,-419.190233,-419.189289,-419.238316,9
57994,CN(C)C(=O)NCC#N,5.0217,75.09,-0.2458,0.0188,0.2646,0.146609,35.194,-435.308321,-435.297867,-435.296923,-435.345443,9
57995,CN(C)C(=O)OCC#C,2.2377,77.14,-0.2408,0.0276,0.2684,0.144308,35.957,-439.08355,-439.072825,-439.07188,-439.121245,9
57996,CN(C)C(=O)OCC#N,3.8587,72.16,-0.2554,0.0056,0.2609,0.133976,33.935,-455.188708,-455.178342,-455.177398,-455.22647,9
57997,CC(C)C(=N)OCC=O,1.1929,77.8,-0.2721,-0.0422,0.2299,0.167071,36.904,-440.301894,-440.291126,-440.290182,-440.339592,9
57998,CC(C)C(=O)CCC=O,3.4239,81.57,-0.2497,-0.0228,0.2269,0.17833,37.798,-424.265468,-424.254471,-424.253527,-424.303291,9
57999,CC(C)C(=O)CNC=O,3.0032,77.78,-0.2508,-0.03,0.2209,0.168236,36.764,-440.339998,-440.329311,-440.328366,-440.377937,9
58000,CC(C)C(=O)COC=N,4.7917,78.79,-0.2461,-0.0276,0.2186,0.167815,36.781,-440.300909,-440.290322,-440.289378,-440.33778,9
58001,CC(C)C(=O)COC=O,5.8525,74.0,-0.262,-0.0345,0.2275,0.155631,35.755,-460.204485,-460.194102,-460.193158,-460.241101,9
58002,CC(C)C(=O)NCC=O,3.5249,78.6,-0.2519,-0.0324,0.2195,0.167851,37.137,-440.333866,-440.323067,-440.322123,-440.371961,9
58003,CC(C)C(=O)OCC=O,3.7291,73.28,-0.2588,-0.0285,0.2303,0.15536,35.809,-460.21072,-460.200252,-460.199307,-460.247943,9
58004,CC(O)C(=N)OCC=O,1.2537,70.75,-0.2631,-0.0501,0.213,0.143716,35.405,-476.229536,-476.219211,-476.218267,-476.266521,9
58005,CC(O)C(=O)CCC=O,1.7552,74.3,-0.2593,-0.0379,0.2215,0.154998,36.128,-460.192691,-460.182149,-460.181205,-460.230363,9
58006,CC(O)C(=O)CNC=O,1.1702,70.73,-0.259,-0.0455,0.2135,0.144877,35.158,-476.266209,-476.256028,-476.255084,-476.303485,9
58007,CC(O)C(=O)COC=N,3.3629,71.86,-0.262,-0.0438,0.2182,0.144358,35.184,-476.227203,-476.217058,-476.216114,-476.263768,9
58008,CC(O)C(=O)COC=O,4.3685,67.15,-0.281,-0.0509,0.2301,0.132122,34.206,-496.130352,-496.120395,-496.119451,-496.166603,9
58009,CC(O)C(=O)NCC=O,2.5352,70.98,-0.2603,-0.0411,0.2192,0.144432,35.527,-476.261177,-476.250856,-476.249912,-476.298309,9
58010,CC(O)C(=O)OCC=O,2.6629,66.16,-0.2695,-0.0402,0.2293,0.131875,34.37,-496.136134,-496.126065,-496.125121,-496.172769,9
58011,CN(C)C(=O)CCC=O,4.7977,79.7,-0.2459,-0.0186,0.2273,0.16764,36.641,-440.323638,-440.312649,-440.311705,-440.361739,9
58012,CN(C)C(=O)CNC=O,4.2061,76.01,-0.2445,0.0144,0.2589,0.157771,35.486,-456.399436,-456.388833,-456.387889,-456.43733,9
58013,CN(C)C(=O)COC=N,1.6995,75.76,-0.2452,0.0053,0.2505,0.157502,35.504,-456.359486,-456.348916,-456.347972,-456.396736,9
58014,CN(C)C(=O)COC=O,3.35,71.62,-0.2512,-0.0042,0.247,0.145119,34.579,-476.262019,-476.251567,-476.250623,-476.299353,9
58015,CN(C)C(=O)NCC=O,4.7822,76.3,-0.2392,-0.0242,0.215,0.156548,36.286,-456.381601,-456.370747,-456.369803,-456.419083,9
58016,CN(C)C(=O)OCC=O,4.0681,72.1,-0.2495,-0.0305,0.2191,0.144059,34.875,-476.263609,-476.252889,-476.251945,-476.302447,9
58017,CC(C)C(C#C)C(C)=O,2.1711,85.18,-0.2428,-0.0209,0.2219,0.177841,39.806,-387.086318,-387.075266,-387.074322,-387.122579,9
58018,CC(C)C(C#C)C(N)=O,2.9811,81.08,-0.2433,0.0275,0.2708,0.167874,39.185,-403.161542,-403.150794,-403.14985,-403.197639,9
58019,CC(C)C(C#N)C(C)=O,3.4491,79.94,-0.2674,-0.0403,0.2271,0.167469,37.753,-403.193547,-403.182807,-403.181862,-403.229918,9
58020,CC(C)C(C#N)C(N)=O,1.887,76.5,-0.269,0.0008,0.2697,0.157629,37.028,-419.265725,-419.255452,-419.254508,-419.301794,9
58021,CC([NH3+])C(C#C)C([O-])=O,6.3774,74.06,-0.2513,0.0239,0.2752,0.145784,35.609,-439.086209,-439.07659,-439.075646,-439.120848,9
58022,CC(N)C(C#N)C(N)=O,7.4899,73.15,-0.2549,0.0172,0.2721,0.147335,35.849,-435.311049,-435.301214,-435.30027,-435.346248,9
58023,CC([NH3+])C(C#N)C([O-])=O,7.9699,69.14,-0.2717,0.0056,0.2772,0.135482,33.556,-455.19303,-455.18377,-455.182826,-455.227448,9
58024,CC(O)C(C#C)C(C)=O,2.9582,77.99,-0.2496,-0.033,0.2167,0.154897,37.804,-423.016994,-423.006548,-423.005604,-423.052932,9
58025,CC(O)C(C#C)C(N)=O,4.3618,74.34,-0.2415,0.0303,0.2718,0.14459,37.584,-439.082918,-439.072679,-439.071735,-439.118503,9
58026,CC(O)C(C#N)C(C)=O,5.3364,73.24,-0.2639,-0.0336,0.2303,0.143936,36.574,-439.117717,-439.107278,-439.106334,-439.15366,9
58027,CC(O)C(C#N)C(N)=O,6.4485,69.34,-0.2614,0.0098,0.2713,0.134413,35.376,-455.190814,-455.181028,-455.180084,-455.226036,9
58028,CN(C)C(C#C)C(C)=O,2.4153,82.45,-0.2268,-0.0244,0.2024,0.166198,38.708,-403.112026,-403.10114,-403.100196,-403.148171,9
58029,CN(C)C(C#C)C(N)=O,3.4534,78.86,-0.2305,0.013,0.2434,0.156506,37.962,-419.185959,-419.17556,-419.174615,-419.221133,9
58030,C[NH+](C)C(C#C)C([O-])=O,4.8634,73.86,-0.2518,0.009,0.2608,0.14514,35.498,-439.067549,-439.057777,-439.056833,-439.102126,9
58031,CN(C)C(C#N)C(C)=O,5.2422,76.39,-0.2464,-0.0371,0.2093,0.155784,36.837,-419.219914,-419.209225,-419.20828,-419.256487,9
58032,CN(C)C(C#N)C(N)=O,6.3308,72.85,-0.251,0.0064,0.2574,0.146328,35.955,-435.294843,-435.284789,-435.283845,-435.329824,9
58033,CC(C)C(C#C)C(C)C,0.5735,94.6,-0.258,0.0541,0.3121,0.225577,43.26,-352.338966,-352.32745,-352.326506,-352.374876,9
58034,CC(C)C(C#C)C(C)O,1.0832,87.69,-0.2577,0.045,0.3026,0.201907,41.928,-388.268186,-388.256873,-388.255929,-388.30463,9
58035,CC(C)C(C#N)C(C)C,3.9049,89.27,-0.3074,0.0372,0.3447,0.215313,41.172,-368.449105,-368.437903,-368.436959,-368.485027,9
58036,CC(C)C(C#N)C(C)O,3.0206,82.42,-0.2808,0.029,0.3098,0.191663,39.875,-404.377139,-404.366142,-404.365198,-404.413624,9
58037,CC(C)C(C#N)N(C)C,3.9094,86.65,-0.2324,0.0301,0.2625,0.20355,40.097,-384.475194,-384.464132,-384.463188,-384.511147,9
58038,CC(N)C(C#N)N(C)C,2.9408,82.67,-0.231,0.0267,0.2577,0.192731,39.801,-400.518233,-400.507067,-400.506123,-400.555129,9
58039,CC(O)C(C#C)C(C)O,1.872,80.47,-0.2545,0.0383,0.2928,0.179154,40.084,-424.196821,-424.186061,-424.185117,-424.232376,9
58040,CC(O)C(C#N)C(C)O,2.7058,75.46,-0.2796,0.0291,0.3087,0.167923,38.825,-440.30452,-440.293733,-440.292789,-440.340248,9
58041,CC(O)C(C#N)N(C)C,4.284,79.58,-0.23,0.0315,0.2615,0.180026,39.101,-420.402176,-420.39123,-420.390286,-420.437919,9
58042,CC(C)C(C#C)C1CC1,0.6163,91.62,-0.2557,0.0559,0.3116,0.203189,39.635,-351.115253,-351.104751,-351.103807,-351.150577,9
58043,CC(C)C(C#C)C1CO1,1.5142,84.27,-0.2555,0.0488,0.3043,0.179465,37.685,-387.036555,-387.026334,-387.02539,-387.072001,9
58044,CC(C)C(C#C)N1CC1,1.2059,88.62,-0.2372,0.045,0.2822,0.191306,38.572,-367.150122,-367.139762,-367.138817,-367.18528,9
58045,CC(C)C(C#N)C1CC1,3.9879,86.33,-0.2956,0.0381,0.3337,0.193052,37.49,-367.225016,-367.214879,-367.213935,-367.260192,9
58046,CC(C)C(C#N)C1CN1,3.2002,82.55,-0.255,0.0259,0.2808,0.182132,36.328,-383.264183,-383.254232,-383.253288,-383.299433,9
58047,CC(C)C(C#N)C1CO1,3.8824,79.11,-0.2797,0.0305,0.3102,0.169199,35.614,-403.145285,-403.135389,-403.134445,-403.180639,9
58048,CC(C)C(C#N)N1CC1,4.1912,83.42,-0.2561,0.0267,0.2829,0.18102,36.531,-383.25824,-383.24821,-383.247266,-383.29332,9
58049,CC(N)C(C#N)N1CC1,4.292,80.22,-0.2442,0.0306,0.2748,0.170106,36.228,-399.29993,-399.289982,-399.289038,-399.334985,9
58050,CC(O)C(C#C)C1CC1,1.7483,84.49,-0.2527,0.054,0.3067,0.179627,38.459,-387.039388,-387.029053,-387.028109,-387.074594,9
58051,CC(O)C(C#C)C1CN1,1.3894,80.52,-0.2471,0.0394,0.2864,0.169013,37.068,-403.083721,-403.073722,-403.072778,-403.118821,9
58052,CC(O)C(C#C)C1CO1,2.8158,76.85,-0.2549,0.0424,0.2973,0.156409,36.086,-422.963845,-422.954127,-422.953183,-422.998434,9
58053,CC(O)C(C#C)N1CC1,1.385,81.11,-0.2432,0.0407,0.284,0.168361,37.074,-403.075926,-403.065974,-403.06503,-403.110748,9
58054,CC(O)C(C#N)C1CC1,3.4365,79.45,-0.2765,0.0323,0.3088,0.16922,36.429,-403.150171,-403.14015,-403.139206,-403.185635,9
58055,CC(O)C(C#N)C1CN1,3.4837,75.66,-0.2532,0.0222,0.2754,0.158353,35.232,-419.190456,-419.18074,-419.179796,-419.225329,9
58056,CC(O)C(C#N)C1CO1,4.0764,72.15,-0.2772,0.0283,0.3055,0.145449,34.536,-439.071686,-439.062025,-439.061081,-439.10663,9
58057,CC(O)C(C#N)N1CC1,5.1155,76.43,-0.2674,0.0211,0.2886,0.15793,34.909,-419.183123,-419.173578,-419.172634,-419.217688,9
58058,CN(C)C(C#N)C1CC1,3.4125,83.43,-0.232,0.0325,0.2645,0.181544,36.488,-383.253626,-383.243546,-383.242602,-383.288984,9
58059,CN(C)C(C#N)C1CN1,3.0976,79.44,-0.2463,0.0205,0.2668,0.17081,35.29,-399.290374,-399.2806,-399.279656,-399.325269,9
58060,CN(C)C(C#N)C1CO1,3.6255,75.84,-0.238,0.0254,0.2634,0.157665,34.676,-419.174803,-419.165068,-419.164124,-419.209537,9
58061,CC(C)C(C)(C#C)C#C,0.5809,89.92,-0.2601,0.0332,0.2933,0.177716,41.259,-349.892056,-349.881118,-349.880173,-349.927041,9
58062,CC(C)C(C)(C#C)C#N,3.8344,84.8,-0.2825,0.0135,0.296,0.16739,39.249,-365.999038,-365.988385,-365.98744,-366.034062,9
58063,CC(C)C(C)(C#N)C#N,4.6663,79.61,-0.3301,-0.0079,0.3222,0.157086,37.222,-382.103616,-382.093311,-382.092367,-382.138464,9
58064,CC(C)C(N)(C#C)C#N,4.527,81.29,-0.2663,0.0017,0.268,0.156181,38.887,-382.039165,-382.02862,-382.027676,-382.074023,9
58065,CC(C)C(C#N)(C#N)N,3.8799,76.35,-0.2933,-0.017,0.2763,0.145805,36.877,-398.146858,-398.136619,-398.135675,-398.181578,9
58066,CC(C)C(C#C)(C#C)O,1.0355,83.03,-0.2668,0.011,0.2778,0.153791,40.111,-385.817241,-385.806469,-385.805525,-385.852187,9
58067,CC(C)C(O)(C#C)C#N,3.2937,78.18,-0.2936,-0.0095,0.284,0.143462,38.059,-401.922772,-401.912331,-401.911387,-401.957625,9
58068,CC(C)C(C#N)(C#N)O,4.6014,72.69,-0.3241,-0.0339,0.2901,0.132713,36.239,-418.02269,-418.012525,-418.011581,-418.057379,9
58069,CC(N)C(C)(C#N)C#N,5.3776,76.25,-0.2643,-0.0035,0.2609,0.145979,36.897,-398.148248,-398.138,-398.137056,-398.182959,9
58070,CC(N)C(N)(C#C)C#N,4.8722,77.87,-0.2557,0.0045,0.2602,0.14574,38.117,-398.087653,-398.077389,-398.076445,-398.122089,9
58071,CC(N)C(N)(C#N)C#N,5.6064,72.83,-0.2744,-0.0176,0.2567,0.135252,36.221,-414.190837,-414.180879,-414.179935,-414.225126,9
58072,CC(N)C(O)(C#C)C#N,4.419,74.49,-0.272,-0.0024,0.2695,0.13333,36.69,-417.970979,-417.961069,-417.960125,-418.005216,9
58073,CC(N)C(O)(C#N)C#N,5.841,69.47,-0.2937,-0.025,0.2686,0.122759,34.773,-434.073407,-434.063801,-434.062857,-434.107541,9
58074,CC(O)C(C)(C#C)C#C,0.948,82.93,-0.2555,0.0267,0.2821,0.154333,39.842,-385.821935,-385.811338,-385.810394,-385.85662,9
58075,CC(O)C(C)(C#C)C#N,4.6862,77.79,-0.2839,0.0148,0.2987,0.143499,38.224,-401.924366,-401.913778,-401.912834,-401.959398,9
58076,CC(O)C(C)(C#N)C#N,3.0295,72.68,-0.304,-0.0127,0.2912,0.133399,35.933,-418.033015,-418.022991,-418.022047,-418.067561,9
58077,CC(O)C(N)(C#C)C#N,5.0682,74.81,-0.2742,-0.0045,0.2697,0.133215,37.093,-417.969654,-417.959597,-417.958653,-418.004021,9
58078,CC(O)C(N)(C#N)C#N,4.4842,69.69,-0.2938,-0.0196,0.2742,0.122405,35.533,-434.071491,-434.06149,-434.060546,-434.106175,9
58079,CC(O)C(O)(C#C)C#C,1.8147,76.22,-0.2656,0.0048,0.2703,0.130249,38.808,-421.742902,-421.732414,-421.73147,-421.777634,9
58080,CC(O)C(O)(C#C)C#N,5.1175,70.85,-0.2897,-0.0069,0.2828,0.12007,36.458,-437.847378,-437.837354,-437.83641,-437.881794,9
58081,CC(O)C(O)(C#N)C#N,3.4271,66.11,-0.3082,-0.0363,0.2719,0.109381,34.817,-453.949692,-453.939888,-453.938943,-453.984085,9
58082,CN(C)C(C)(C#C)C#N,3.9835,81.93,-0.2312,0.0032,0.2344,0.155495,38.319,-382.022779,-382.012297,-382.011353,-382.057545,9
58083,CC(C#N)(C#N)N(C)C,4.1595,76.67,-0.2575,-0.0134,0.2441,0.145329,36.267,-398.130091,-398.119947,-398.119003,-398.164722,9
58084,CC(C)C(C)(C)C(=O)C,2.4015,88.31,-0.2361,-0.0084,0.2277,0.224956,43.277,-389.524486,-389.512909,-389.511965,-389.56065,9
58085,CC(C)C(C)(C)C(=O)N,3.2038,84.89,-0.2378,0.037,0.2749,0.214739,42.861,-405.597686,-405.58617,-405.585226,-405.634037,9
58086,CC(C)C(C)([NH3+])C([O-])=O,4.7777,77.4,-0.2489,0.0199,0.2688,0.192467,39.694,-441.529598,-441.518967,-441.518023,-441.565049,9
58087,CC(C)C(C)(O)C(C)=O,1.716,81.44,-0.2323,-0.0137,0.2187,0.20098,42.23,-425.457269,-425.445811,-425.444867,-425.493393,9
58088,CC(C)C(C)(O)C(N)=O,2.397,77.86,-0.2327,0.0322,0.2649,0.191374,41.296,-441.533295,-441.522272,-441.521328,-441.568787,9
58089,CC([NH3+])C(C)(C)C([O-])=O,6.1394,77.67,-0.2433,0.0341,0.2774,0.193004,39.08,-441.531654,-441.521384,-441.52044,-441.566228,9
58090,CC([NH3+])C(C)(N)C([O-])=O,5.2647,74.29,-0.2395,0.0293,0.2688,0.181971,38.706,-457.58064,-457.570344,-457.5694,-457.615284,9
58091,CC([NH3+])C(C)(O)C([O-])=O,4.9404,70.29,-0.2551,0.0202,0.2752,0.169339,37.881,-477.464236,-477.454149,-477.453205,-477.498849,9
58092,CC(O)C(C)(C)C(C)=O,3.4786,81.41,-0.2336,-0.0058,0.2278,0.201356,42.144,-425.453015,-425.441652,-425.440707,-425.489046,9
58093,CC(O)C(C)(C)C(N)=O,2.4559,77.9,-0.2384,0.0348,0.2732,0.190781,41.936,-441.527101,-441.515641,-441.514697,-441.563615,9
58094,CC(O)C(C)([NH3+])C([O-])=O,4.7253,70.59,-0.2515,0.0072,0.2587,0.169601,37.462,-477.464906,-477.454996,-477.454052,-477.499155,9
58095,CC(O)C(C)(O)C(C)=O,2.2656,74.47,-0.2395,-0.0125,0.227,0.177653,40.728,-461.388758,-461.377663,-461.376719,-461.424594,9
58096,CC(O)C(C)(O)C(N)=O,2.8141,70.81,-0.2391,0.036,0.2751,0.16791,39.998,-477.46489,-477.454175,-477.453231,-477.500007,9
58097,C[NH+](C)C(C)(C)C([O-])=O,4.6798,77.87,-0.238,0.0211,0.2591,0.192112,39.071,-441.513557,-441.503191,-441.502247,-441.548032,9
58098,CC(C)C(C)(C)C(C)C,0.0834,98.31,-0.2882,0.0731,0.3613,0.272392,46.861,-354.77053,-354.75826,-354.757316,-354.807308,9
58099,CC(C)C(C)(C)C(C)O,1.4192,91.36,-0.2604,0.0679,0.3283,0.248776,45.722,-390.700766,-390.688802,-390.687858,-390.736689,9
58100,CC(C)C(C)(C(C)C)O,1.3748,91.34,-0.2571,0.0654,0.3224,0.248748,45.688,-390.705719,-390.693785,-390.692841,-390.741559,9
58101,CC(C)C(C)(O)C(C)O,2.2426,84.59,-0.252,0.0636,0.3157,0.225414,44.128,-426.638214,-426.626627,-426.625683,-426.674072,9
58102,CC(O)C(C)(C)C(C)O,2.6423,84.16,-0.2506,0.0651,0.3157,0.225221,44.506,-426.631337,-426.619688,-426.618744,-426.666842,9
58103,CC(O)C(C)(O)C(C)O,1.9816,77.14,-0.242,0.0584,0.3004,0.202068,42.745,-462.566022,-462.554781,-462.553837,-462.601278,9
58104,CC(C)C(C)(C)C1CC1,0.0966,95.02,-0.2683,0.0788,0.3471,0.250384,42.987,-353.551924,-353.540887,-353.539943,-353.587253,9
58105,CC(C)C(C)(C)C1CO1,1.637,88.09,-0.2619,0.078,0.3399,0.226297,41.33,-389.477929,-389.467052,-389.466108,-389.513154,9
58106,CC(C)C(C)(O)C1CC1,1.3943,88.3,-0.256,0.0741,0.3301,0.22662,41.942,-389.482526,-389.47158,-389.470636,-389.518119,9
58107,CC(C)C(C)(O)C1CO1,1.64,81.07,-0.2602,0.0785,0.3387,0.203133,39.653,-425.413694,-425.403309,-425.402365,-425.448289,9
58108,CC(O)C(C)(C)C1CC1,1.3713,88.16,-0.2604,0.0715,0.3319,0.226566,41.971,-389.481448,-389.470503,-389.469558,-389.516772,9
58109,CC(O)C(C)(C)C1CO1,1.0294,80.91,-0.2598,0.0689,0.3287,0.202806,40.147,-425.407305,-425.396688,-425.395744,-425.442173,9
58110,CC(O)C(C)(C)N1CC1,0.9632,85.19,-0.2249,0.0724,0.2973,0.214294,41.247,-405.518334,-405.507443,-405.506499,-405.553952,9
58111,CC(O)C(C)(O)C1CC1,0.5764,81.28,-0.248,0.0668,0.3148,0.202818,40.798,-425.414836,-425.404148,-425.403203,-425.449836,9
58112,CC(O)C(C)(O)C1CN1,2.5032,77.6,-0.2388,0.0524,0.2912,0.191774,39.75,-441.453885,-441.443324,-441.44238,-441.488882,9
58113,CC(O)C(C)(O)C1CO1,1.7943,73.97,-0.2477,0.0681,0.3158,0.179419,38.569,-461.341964,-461.331743,-461.330799,-461.376517,9
58114,CC(C)C(C)(C)CC#C,0.6956,94.58,-0.2576,0.0516,0.3093,0.225175,43.678,-352.335431,-352.323917,-352.322973,-352.371474,9
58115,CC(C)C(C)(C)CC#N,4.1197,89.22,-0.3089,0.0332,0.3421,0.214995,41.541,-368.444988,-368.433836,-368.432892,-368.480937,9
58116,CC(C)C(C)(O)CC#C,1.5296,87.62,-0.2561,0.0452,0.3013,0.201209,42.682,-388.265534,-388.254155,-388.253211,-388.301432,9
58117,CC(C)C(C)(O)CC#N,4.8902,82.43,-0.2814,0.0284,0.3098,0.191054,40.492,-404.375075,-404.364149,-404.363205,-404.410543,9
58118,CC(O)C(C)(C)CC#C,1.6063,87.33,-0.2542,0.0536,0.3078,0.201462,42.575,-388.266201,-388.254942,-388.253998,-388.301696,9
58119,CC(O)C(C)(C)CC#N,4.3513,82.08,-0.2795,0.0354,0.3149,0.191313,40.405,-404.375911,-404.365032,-404.364088,-404.411258,9
58120,CC(O)C(C)(O)CC#C,1.4111,80.42,-0.2606,0.0438,0.3044,0.177771,41.321,-424.19839,-424.187379,-424.186434,-424.233767,9
58121,CC(O)C(C)(O)CC#N,4.5746,75.29,-0.2684,0.0287,0.2971,0.167359,39.371,-440.303917,-440.293189,-440.292245,-440.339225,9
58122,CC(C)C(C)(C)CC=O,2.7448,89.25,-0.2453,-0.0222,0.2231,0.225249,42.364,-389.510368,-389.49891,-389.497965,-389.547222,9
58123,CC(C)C(C)(C)NC=O,3.7031,86.09,-0.2449,0.0319,0.2767,0.215082,41.656,-405.588312,-405.577249,-405.576304,-405.623552,9
58124,CC(C)C(C)(C)OC=O,4.2695,82.92,-0.266,0.0125,0.2785,0.201721,40.886,-425.463872,-425.452717,-425.451772,-425.4997,9
58125,CC(C)C(C)(O)CC=O,3.2938,82.23,-0.2406,-0.0191,0.2215,0.201234,41.391,-425.443954,-425.432662,-425.431717,-425.480319,9
58126,CC(O)C(C)(C)CC=O,3.3216,82.17,-0.2457,-0.0215,0.2242,0.201445,41.344,-425.4399,-425.428583,-425.427639,-425.476387,9
58127,CC(O)C(C)(C)NC=O,3.3352,79.0,-0.2477,0.0275,0.2753,0.191145,40.641,-441.51572,-441.50474,-441.503795,-441.551142,9
58128,CC(O)C(C)(C)OC=N,3.0898,80.65,-0.2574,0.0269,0.2843,0.190384,40.71,-441.488847,-441.477713,-441.476769,-441.52475,9
58129,CC(O)C(C)(C)OC=O,3.742,75.72,-0.2672,0.0092,0.2764,0.178139,39.743,-461.391928,-461.380975,-461.380031,-461.427547,9
58130,CC(O)C(C)(O)CC=O,3.2913,75.13,-0.2404,-0.0199,0.2204,0.177451,40.314,-461.371678,-461.360558,-461.359614,-461.407913,9
58131,CC(C)C(C)(C=O)C#C,2.167,84.62,-0.2493,-0.0314,0.2179,0.177807,40.064,-387.072511,-387.061573,-387.060629,-387.108184,9
58132,CC(C)C(C)(C=O)C#N,3.4233,79.42,-0.274,-0.0525,0.2215,0.167562,37.986,-403.17891,-403.16834,-403.167396,-403.214178,9
58133,CC(C)C(O)(C=O)C#C,2.8382,77.95,-0.2526,-0.0412,0.2114,0.153689,39.129,-422.997102,-422.986247,-422.985302,-423.032543,9
58134,CC(C)C(O)(C=O)C#N,4.4177,72.25,-0.2757,-0.0513,0.2244,0.143283,37.042,-439.102141,-439.091682,-439.090738,-439.13742,9
58135,CC(O)C(C)(C=O)C#C,2.3696,77.73,-0.2552,-0.0433,0.2118,0.154877,38.235,-423.004699,-422.994343,-422.993399,-423.039386,9
58136,CC(O)C(C)(C=O)C#N,3.7298,72.74,-0.2769,-0.0532,0.2237,0.143696,36.951,-439.104361,-439.093912,-439.092968,-439.139549,9
58137,CC(O)C(O)(C=O)C#C,2.7762,71.02,-0.2523,-0.0525,0.1998,0.13057,37.276,-458.927788,-458.917389,-458.916445,-458.962878,9
58138,CC(O)C(O)(C=O)C#N,4.4285,65.36,-0.2726,-0.0504,0.2222,0.119425,35.912,-475.026986,-475.016676,-475.015732,-475.062388,9
58139,CN(C)C(C)(C=O)C#C,1.7975,81.93,-0.205,-0.0316,0.1735,0.165957,39.194,-403.098622,-403.087803,-403.086859,-403.133927,9
58140,CN(C)C(C)(C=O)C#N,3.8297,76.74,-0.2414,-0.055,0.1864,0.155306,37.307,-419.206572,-419.195961,-419.195017,-419.242127,9
58141,CC(C)C(C)(C=O)C=O,2.0375,79.49,-0.2543,-0.0608,0.1935,0.177671,38.898,-424.252155,-424.241161,-424.240217,-424.288424,9
58142,CC(C)C(C=O)(C=O)O,3.5022,72.48,-0.2529,-0.0638,0.1891,0.153368,38.003,-460.176781,-460.165964,-460.16502,-460.212682,9
58143,CC(O)C(C)(C=O)C=O,2.8843,72.48,-0.2572,-0.0616,0.1955,0.154012,37.747,-460.179282,-460.168488,-460.167544,-460.215598,9
58144,CC(O)C(O)(C=O)C=O,4.4107,65.57,-0.2614,-0.0642,0.1971,0.130085,36.478,-496.102565,-496.092155,-496.091211,-496.138108,9
58145,CC(C=O)(C=O)N(C)C,2.2554,76.21,-0.2144,-0.0423,0.1721,0.16615,37.918,-440.279543,-440.268853,-440.267909,-440.315036,9
58146,CC(O)C(N)=NCC#C,1.8344,79.21,-0.2329,0.0261,0.259,0.156777,38.172,-419.175975,-419.165573,-419.164629,-419.211607,9
58147,CC(O)C(N)=NCC#N,2.2645,74.51,-0.2499,0.01,0.2599,0.146385,36.144,-435.284748,-435.274707,-435.273763,-435.320372,9
58148,CC(C#CC#N)N(C)C,5.4801,90.87,-0.2284,-0.0406,0.1878,0.15714,36.744,-382.043085,-382.032679,-382.031735,-382.078805,9
58149,CC(C)C(C)C#CC#C,1.2353,101.94,-0.2392,-0.0081,0.2311,0.178883,40.069,-349.916166,-349.905204,-349.90426,-349.952355,9
58150,CC(C)C(C)C#CC#N,5.4423,94.39,-0.2803,-0.0348,0.2455,0.168847,37.688,-366.017363,-366.006812,-366.005868,-366.05342,9
58151,CC(C)C(O)C#CC#C,1.2693,94.27,-0.2476,-0.0244,0.2232,0.155311,38.85,-385.839529,-385.828802,-385.827857,-385.875377,9
58152,CC(C)C(O)C#CC#N,4.3652,87.0,-0.2865,-0.0502,0.2364,0.145168,36.511,-401.939284,-401.928974,-401.92803,-401.975066,9
58153,CC(O)C(C)C#CC#C,1.0402,93.79,-0.2463,-0.0175,0.2288,0.155553,38.642,-385.844985,-385.834394,-385.83345,-385.88065,9
58154,CC(O)C(C)C#CC#N,6.4698,87.3,-0.2755,-0.0339,0.2416,0.14516,36.569,-401.941582,-401.93124,-401.930296,-401.977446,9
58155,CC(O)C(O)C#CC#C,0.5841,87.55,-0.2444,-0.0237,0.2207,0.131514,37.819,-421.763219,-421.752663,-421.751719,-421.798992,9
58156,CC(O)C(O)C#CC#N,5.0768,80.08,-0.2748,-0.0495,0.2254,0.121508,35.385,-437.862683,-437.852588,-437.851644,-437.898235,9
58157,CC(C#CC=O)N(C)C,3.9434,88.04,-0.2192,-0.0587,0.1605,0.167275,37.74,-403.108642,-403.09766,-403.096716,-403.145862,9
58158,CC(C)C(C)C#CC=O,4.001,91.57,-0.2621,-0.057,0.2051,0.178959,38.67,-387.082124,-387.070954,-387.07001,-387.120431,9
58159,CC(C)C(O)C#CC=O,3.0065,84.4,-0.2704,-0.066,0.2044,0.155238,37.566,-423.005535,-422.994612,-422.993668,-423.042855,9
58160,CC(O)C(C)C#CC=O,4.5229,84.39,-0.2603,-0.0552,0.2051,0.155217,37.595,-423.006743,-422.995758,-422.994814,-423.044678,9
58161,CC(O)C(O)C#CC=O,3.4802,77.5,-0.2659,-0.0649,0.201,0.131485,36.509,-458.929299,-458.91855,-458.917606,-458.966396,9
58162,CC(C)C(C)C(=O)C#C,2.6066,85.98,-0.2596,-0.0568,0.2028,0.178494,39.346,-387.08054,-387.069659,-387.068715,-387.116782,9
58163,CC(C)C(C)C(=O)C#N,3.7133,80.53,-0.2902,-0.0844,0.2058,0.167948,37.556,-403.181409,-403.170828,-403.169884,-403.217399,9
58164,CC(C)C(O)C(=O)C#C,3.0224,79.07,-0.2703,-0.0722,0.1981,0.155058,37.657,-423.011836,-423.001404,-423.00046,-423.04745,9
58165,CC(C)C(O)C(=O)C#N,2.3306,74.28,-0.2869,-0.1017,0.1852,0.144353,36.116,-439.106391,-439.096171,-439.095227,-439.142194,9
58166,CC(C)N(C)C(=N)C#N,3.4276,84.02,-0.2357,-0.0379,0.1979,0.169479,37.416,-399.346408,-399.335862,-399.334918,-399.382335,9
58167,CC(C)N(C)C(=O)C#C,3.5207,84.75,-0.2413,-0.0223,0.2189,0.167623,38.359,-403.144652,-403.133841,-403.132897,-403.181218,9
58168,CC(C)N(C)C(=O)C#N,5.3369,79.14,-0.2654,-0.0464,0.219,0.157257,36.448,-419.247758,-419.237296,-419.236352,-419.284026,9
58169,CC(N(C)C)C(=O)C#C,2.7105,82.81,-0.2153,-0.0554,0.1599,0.166647,38.492,-403.109342,-403.09848,-403.097536,-403.146078,9
58170,CC(N(C)C)C(=O)C#N,4.3561,77.86,-0.2333,-0.0818,0.1515,0.156082,36.731,-419.211342,-419.200761,-419.199817,-419.247688,9
58171,CC(O)C(C)C(=O)C#C,3.5032,78.91,-0.2592,-0.0702,0.189,0.15566,37.458,-423.01132,-423.00102,-423.000075,-423.04669,9
58172,CC(O)C(C)C(=O)C#N,4.6653,73.46,-0.2825,-0.0825,0.2,0.144249,36.409,-439.108034,-439.097628,-439.096684,-439.144033,9
58173,CC(O)C(O)C(=O)C#C,2.8969,72.64,-0.2575,-0.0718,0.1857,0.131459,36.497,-458.935178,-458.925011,-458.924067,-458.970628,9
58174,CC(O)C(O)C(=O)C#N,3.0774,67.49,-0.2766,-0.099,0.1777,0.120852,34.789,-475.034179,-475.024312,-475.023368,-475.069319,9
58175,CC(C)C(C)C(=O)C=O,1.1786,79.5,-0.2476,-0.0941,0.1535,0.17863,38.278,-424.256279,-424.245461,-424.244517,-424.292703,9
58176,CC(C)C(O)C(=O)C=O,1.3971,72.94,-0.26,-0.1074,0.1526,0.155111,36.88,-460.181916,-460.171491,-460.170547,-460.217675,9
58177,CC(C)N(C)C(=N)C=O,3.6084,82.95,-0.2258,-0.0667,0.159,0.180203,38.021,-420.41473,-420.404025,-420.40308,-420.450827,9
58178,CC(C)N(C)C(=O)C=O,2.8111,78.28,-0.2471,-0.0703,0.1769,0.16803,37.154,-440.319181,-440.3085,-440.307555,-440.356072,9
58179,CC(N(C)C)C(=O)C=O,1.3317,77.24,-0.22,-0.0954,0.1246,0.167028,37.133,-440.28161,-440.271052,-440.270108,-440.317546,9
58180,CC(O)C(C)C(=O)C=O,2.0158,72.6,-0.2504,-0.0954,0.155,0.155125,36.983,-460.18577,-460.17523,-460.174285,-460.221852,9
58181,CC(O)C(O)C(=O)C=O,0.3834,65.91,-0.2612,-0.1077,0.1535,0.131722,35.503,-496.111508,-496.101414,-496.10047,-496.146915,9
58182,CC(C)C(C)C(C)(C)C,0.0872,98.77,-0.2889,0.0749,0.3638,0.272881,46.386,-354.766157,-354.754233,-354.753289,-354.802108,9
58183,CC(C)C(C)C(C)(C)O,1.2702,91.84,-0.253,0.0691,0.3221,0.248726,45.467,-390.702996,-390.691154,-390.69021,-390.739212,9
58184,CC(C)C(O)C(C)(C)C,1.4383,91.47,-0.2562,0.0624,0.3187,0.248812,45.486,-390.703225,-390.691303,-390.690359,-390.739399,9
58185,CC(C)C(O)C(C)(C)O,0.3294,84.77,-0.2454,0.065,0.3105,0.224621,44.635,-426.635495,-426.623666,-426.622722,-426.671584,9
58186,CC(O)C(C)C(C)(C)C,1.3514,91.7,-0.2558,0.0704,0.3262,0.24896,45.356,-390.699996,-390.688203,-390.687259,-390.73607,9
58187,CC(O)C(C)C(C)(C)O,2.7336,84.68,-0.2437,0.0615,0.3052,0.225842,43.455,-426.638801,-426.627495,-426.626551,-426.674419,9
58188,CC(O)C(O)C(C)(C)C,0.2259,84.68,-0.2478,0.0633,0.311,0.22494,44.423,-426.631888,-426.62017,-426.619226,-426.668016,9
58189,CC(O)C(O)C(C)(C)O,1.9025,77.74,-0.2459,0.0594,0.3052,0.201784,42.566,-462.568145,-462.556903,-462.555959,-462.603704,9
58190,CC(C(N)C#N)N(C)C,4.7815,83.19,-0.2296,0.0266,0.2562,0.193068,39.607,-400.520118,-400.509255,-400.508311,-400.555669,9
58191,CC(C(O)C#N)N(C)C,4.7623,79.62,-0.2417,0.025,0.2667,0.181082,37.868,-420.399498,-420.389153,-420.388209,-420.435015,9
58192,CC(C)C(C)C(C)C#C,0.4726,94.26,-0.2579,0.0554,0.3133,0.225579,43.25,-352.336368,-352.324758,-352.323814,-352.372905,9
58193,CC(C)C(C)C(C)C#N,3.8128,89.08,-0.3066,0.038,0.3447,0.21537800000000001,41.149,-368.445844,-368.434535,-368.433591,-368.482665,9
58194,CC(C)C(C)C(N)C#N,4.4179,85.42,-0.2572,0.0247,0.2819,0.204439,40.754,-384.48615,-384.475,-384.474056,-384.522535,9
58195,CC(C)C(C)C(O)C#C,1.2463,87.84,-0.2622,0.0317,0.2939,0.201855,42.125,-388.260645,-388.249222,-388.248278,-388.297092,9
58196,CC(C)C(C)C(O)C#N,3.4751,82.54,-0.2963,0.0117,0.308,0.191675,39.999,-404.367626,-404.356613,-404.355668,-404.40377,9
58197,CC(C)C(O)C(C)C#C,1.7526,87.9,-0.2543,0.0507,0.305,0.201656,42.296,-388.263062,-388.251544,-388.250599,-388.299489,9
58198,CC(C)C(O)C(C)C#N,3.0082,82.15,-0.2803,0.0295,0.3098,0.191758,39.862,-404.377,-404.366042,-404.365098,-404.412998,9
58199,CC(C)C(O)C(N)C#N,5.5285,79.08,-0.2564,0.0212,0.2776,0.180489,39.801,-420.412077,-420.401038,-420.400094,-420.448322,9
58200,CC(C)C(O)C(O)C#C,0.2483,80.96,-0.2522,0.029,0.2812,0.178116,40.999,-424.186738,-424.175447,-424.174503,-424.223284,9
58201,CC(C)C(O)C(O)C#N,4.0776,75.78,-0.2781,0.0089,0.2869,0.167978,38.835,-440.292909,-440.282082,-440.281138,-440.328973,9
58202,CC(C)N(C)C(C)C#N,4.2814,86.63,-0.2256,0.0353,0.2608,0.203639,40.309,-384.473357,-384.462368,-384.461424,-384.509176,9
58203,CC(O)C(C)C(C)C#C,1.801,87.36,-0.2534,0.0555,0.3089,0.201881,42.121,-388.265646,-388.254284,-388.25334,-388.301784,9
58204,CC(O)C(C)C(C)C#N,3.7713,82.19,-0.2761,0.0326,0.3087,0.191782,40.09,-404.371249,-404.360239,-404.359295,-404.407171,9
58205,CC(O)C(C)C(N)C#N,1.3969,79.89,-0.2558,0.017,0.2728,0.18182,38.417,-420.420817,-420.41043,-420.409485,-420.456088,9
58206,CC(O)C(C)C(O)C#C,2.3968,81.15,-0.2498,0.0201,0.2699,0.179092,39.99,-424.191454,-424.180749,-424.179805,-424.22693,9
58207,CC(O)C(C)C(O)C#N,5.6914,75.6,-0.2752,0.0269,0.3022,0.168758,37.828,-440.297778,-440.287485,-440.286541,-440.333069,9
58208,CC(O)C(N)C(N)C#N,2.4181,76.56,-0.242,0.0244,0.2664,0.170813,38.112,-436.464851,-436.454508,-436.453564,-436.500072,9
58209,CC(O)C(N)C(O)C#N,4.2184,71.36,-0.2511,0.0165,0.2676,0.158185,37.334,-456.343482,-456.333323,-456.332379,-456.378499,9
58210,CC(O)C(O)C(C)C#C,0.3587,80.37,-0.2486,0.0456,0.2943,0.178484,40.68,-424.196113,-424.185089,-424.184145,-424.231859,9
58211,CC(O)C(O)C(C)C#N,3.8002,75.17,-0.2667,0.0298,0.2965,0.168149,38.679,-440.304211,-440.293494,-440.29255,-440.339883,9
58212,CC(O)C(O)C(N)C#N,2.8009,73.06,-0.2607,0.0136,0.2743,0.157862,37.43,-456.345337,-456.335061,-456.334117,-456.380564,9
58213,CC(O)C(O)C(O)C#C,1.809,73.64,-0.2567,0.0193,0.2761,0.155089,39.308,-460.113967,-460.103216,-460.102272,-460.149646,9
58214,CC(O)C(O)C(O)C#N,1.8462,67.59,-0.2715,0.0046,0.2761,0.146072,35.884,-476.225655,-476.215957,-476.215013,-476.260043,9
58215,CC(C)C(C)C(C)C=O,2.5195,89.04,-0.2452,-0.0224,0.2228,0.22563,42.072,-389.512398,-389.500833,-389.499889,-389.549304,9
58216,CC(C)C(C)C(O)C=O,2.1909,82.92,-0.269,-0.0374,0.2316,0.202413,40.237,-425.443579,-425.43253,-425.431586,-425.480208,9
58217,CC(C)C(C)N(C)C=O,3.9574,86.88,-0.2373,0.0339,0.2712,0.215229,40.746,-405.585415,-405.574119,-405.573175,-405.622058,9
58218,CC(C)C(O)C(C)C=O,2.6836,82.02,-0.2565,-0.0358,0.2207,0.202611,40.155,-425.447769,-425.436758,-425.435814,-425.483914,9
58219,CC(C)C(O)C(O)C=O,2.2057,75.91,-0.261,-0.0359,0.2251,0.178831,38.994,-461.373464,-461.36269,-461.361746,-461.40948,9
58220,CC(O)C(C)C(C)C=O,3.4865,82.12,-0.2431,-0.0157,0.2273,0.201741,40.919,-425.442504,-425.431139,-425.430195,-425.479226,9
58221,CC(O)C(C)C(O)C=O,3.0689,76.22,-0.2513,-0.0477,0.2036,0.179635,38.117,-461.374413,-461.364136,-461.363192,-461.409748,9
58222,CC(O)C(C)N(C)C=O,2.8519,79.42,-0.2361,0.028,0.2641,0.191788,39.52,-441.511143,-441.500121,-441.499177,-441.547457,9
58223,CC(O)C(O)C(C)C=O,2.3519,74.95,-0.2497,-0.0349,0.2148,0.179145,38.92,-461.376089,-461.365366,-461.364422,-461.411765,9
58224,CC(O)C(O)C(O)C=O,1.3763,68.98,-0.2633,-0.0241,0.2392,0.155748,37.303,-497.304717,-497.29449,-497.293546,-497.339848,9
58225,CC(C)C(C)C1(C)CC1,0.1286,95.29,-0.2604,0.0805,0.3409,0.25024,42.926,-353.558073,-353.546956,-353.546011,-353.593406,9
58226,CC(C)C(C)C1(C)CO1,1.6742,88.16,-0.2588,0.0784,0.3372,0.226434,41.225,-389.483322,-389.472391,-389.471446,-389.519147,9
58227,CC(C)C(C)C1(O)CC1,1.2619,88.44,-0.2357,0.0659,0.3016,0.225637,42.32,-389.48283,-389.471515,-389.470571,-389.51899,9
58228,CC(C)C(O)C1(C)CC1,1.5073,88.33,-0.2564,0.0685,0.3249,0.226539,41.859,-389.486759,-389.475785,-389.474841,-389.522001,9
58229,CC(C)C(O)C1(C)CN1,1.726,84.68,-0.2367,0.0513,0.288,0.215555,40.835,-405.529265,-405.518433,-405.517489,-405.564443,9
58230,CC(C)C(O)C1(C)CO1,1.8028,81.16,-0.2593,0.077,0.3363,0.203183,39.577,-425.417121,-425.406683,-425.405739,-425.451925,9
58231,CC(C)C(O)C1(O)CC1,0.3352,81.38,-0.252,0.0612,0.3131,0.202771,40.644,-425.413214,-425.402367,-425.401422,-425.448788,9
58232,CC(O)C(C)C1(C)CC1,1.4682,88.34,-0.2539,0.0635,0.3174,0.226878,41.66,-389.484981,-389.474151,-389.473207,-389.519921,9
58233,CC(O)C(C)C1(C)CO1,2.8737,81.52,-0.2554,0.0705,0.3259,0.202898,39.933,-425.409592,-425.399052,-425.398108,-425.444852,9
58234,CC(O)C(C)C1(O)CC1,2.2453,81.04,-0.2472,0.0583,0.3055,0.203593,39.92,-425.416863,-425.406559,-425.405615,-425.451367,9
58235,CC(O)C(O)C1(C)CC1,0.359,81.26,-0.2464,0.0634,0.3098,0.202743,40.831,-425.413059,-425.402173,-425.401229,-425.44848,9
58236,CC(O)C(O)C1(C)CN1,2.172,78.18,-0.2375,0.0437,0.2811,0.191601,39.743,-441.452356,-441.441688,-441.440744,-441.488208,9
58237,CC(O)C(O)C1(C)CO1,1.5755,74.47,-0.2496,0.0685,0.318,0.179527,38.35,-461.342493,-461.332301,-461.331357,-461.377424,9
58238,CC(O)C(O)C1(O)CC1,2.8605,73.99,-0.2484,0.0552,0.3035,0.180527,38.099,-461.34232,-461.332426,-461.331482,-461.376997,9
58239,CC(C)C(C)C1CC1C,0.1663,96.16,-0.2605,0.085,0.3455,0.250479,42.61,-353.557401,-353.546176,-353.545232,-353.593348,9
58240,CC(C)C(C)C1CC1O,1.4142,89.08,-0.2519,0.0769,0.3288,0.226869,41.355,-389.481001,-389.470064,-389.46912,-389.516748,9
58241,CC(C)C(C)C1CN1C,1.2002,92.9,-0.2195,0.0825,0.302,0.238717,41.624,-369.588915,-369.577855,-369.576911,-369.624726,9
58242,CC(C)C(C)C1OC1C,1.7262,89.28,-0.2566,0.0832,0.3397,0.226069,41.203,-389.487165,-389.475994,-389.475049,-389.523505,9
58243,CC(C)C(O)C1CC1C,1.4561,89.2,-0.2543,0.0715,0.3258,0.226617,41.66,-389.486391,-389.475089,-389.474144,-389.523009,9
58244,CC(C)C(O)C1CC1O,2.7254,81.77,-0.2514,0.06,0.3114,0.2038,39.555,-425.41315,-425.402728,-425.401784,-425.44833,9
58245,CC(C)C(O)C1CN1C,1.2958,86.01,-0.2248,0.0674,0.2922,0.214964,40.593,-405.517331,-405.506284,-405.50534,-405.553474,9
58246,CC(C)C(O)C1NC1C,2.3486,85.94,-0.2422,0.0689,0.3111,0.215157,40.872,-405.529626,-405.51848,-405.517536,-405.565924,9
58247,CC(C)C(O)C1OC1C,0.8903,82.21,-0.257,0.0646,0.3216,0.202596,39.993,-425.412466,-425.40147,-425.400526,-425.448936,9
58248,CC(O)C(C)C1CC1C,1.5259,88.73,-0.2539,0.0728,0.3267,0.226855,41.507,-389.485705,-389.474642,-389.473697,-389.521631,9
58249,CC(O)C(C)C1CC1O,1.4421,81.93,-0.2456,0.0728,0.3184,0.203012,40.357,-425.408344,-425.397492,-425.396547,-425.444315,9
58250,CC(O)C(C)C1CN1C,1.7278,85.51,-0.2233,0.0687,0.2919,0.215075,40.527,-405.516604,-405.505698,-405.504754,-405.552359,9
58251,CC(O)C(C)C1OC1C,1.4807,81.8,-0.2601,0.0731,0.3332,0.202636,39.994,-425.415092,-425.404128,-425.403184,-425.451533,9
58252,CC(O)C(C)N1CC1C,2.8631,86.11,-0.2359,0.0794,0.3154,0.21537,40.136,-405.525707,-405.515094,-405.51415,-405.560841,9
58253,CC(O)C(O)C1CC1C,2.2935,81.72,-0.2503,0.0609,0.3113,0.203853,39.779,-425.414597,-425.40401,-425.403065,-425.450068,9
58254,CC(O)C(O)C1CC1O,3.0652,74.8,-0.2521,0.0649,0.317,0.179891,38.719,-461.338295,-461.327896,-461.326952,-461.373694,9
58255,CC(O)C(O)C1CN1C,1.0901,78.94,-0.2256,0.0615,0.2871,0.191233,39.48,-441.443363,-441.432561,-441.431616,-441.479201,9
58256,CC(O)C(O)C1NC1C,2.5633,78.38,-0.2429,0.0552,0.2981,0.192284,39.073,-441.457858,-441.447252,-441.446308,-441.493725,9
58257,CC(O)C(O)C1OC1C,0.9378,74.79,-0.2542,0.0607,0.3149,0.179701,38.199,-461.341909,-461.331493,-461.330548,-461.377557,9
58258,CC(C)C(C)C1CCC1,0.0759,96.24,-0.2785,0.0829,0.3614,0.251446,40.968,-353.557105,-353.546339,-353.545395,-353.593204,9
58259,CC(C)C(C)C1CCO1,1.4548,88.9,-0.2393,0.078,0.3173,0.227843,39.158,-389.480797,-389.470204,-389.46926,-389.517215,9
58260,CC(C)C(C)C1COC1,2.0195,88.34,-0.2407,0.0701,0.3108,0.227791,39.158,-389.476206,-389.465685,-389.46474,-389.511838,9
58261,CC(C)C(O)C1CCC1,1.4263,89.11,-0.2555,0.0688,0.3243,0.227826,39.858,-389.48644,-389.475878,-389.474933,-389.522024,9
58262,CC(C)C(O)C1CCO1,1.864,81.75,-0.255,0.0653,0.3203,0.204855,37.449,-425.414688,-425.404623,-425.403678,-425.449736,9
58263,CC(C)C(O)C1COC1,2.529,81.23,-0.244,0.0598,0.3038,0.204288,37.908,-425.405058,-425.394647,-425.393702,-425.441038,9
58264,CC(O)C(C)C1CCC1,1.3367,89.18,-0.2545,0.072,0.3266,0.227664,39.927,-389.486873,-389.476301,-389.475356,-389.52243,9
58265,CC(O)C(C)C1CCO1,3.1303,81.31,-0.2478,0.0655,0.3132,0.205004,37.459,-425.412645,-425.402597,-425.401652,-425.447886,9
58266,CC(O)C(C)C1COC1,2.7809,81.39,-0.2376,0.0635,0.3011,0.204069,38.057,-425.405972,-425.395642,-425.394698,-425.441431,9
58267,CC(O)C(O)C1CCC1,0.0659,82.01,-0.245,0.0609,0.3059,0.204069,38.821,-425.413743,-425.40332,-425.402375,-425.449232,9
58268,CC(O)C(O)C1CCO1,1.6476,74.77,-0.2449,0.0706,0.3155,0.181129,36.372,-461.341939,-461.332072,-461.331128,-461.377008,9
58269,CC(O)C(O)C1COC1,3.6179,74.64,-0.2361,0.0615,0.2977,0.180411,36.907,-461.332286,-461.32206,-461.321116,-461.367963,9
58270,CC(C)C(C)CC(C)=O,2.4909,89.73,-0.2416,-0.0075,0.2341,0.225087,42.298,-389.528425,-389.516676,-389.515731,-389.566202,9
58271,CC(C)C(C)CC(N)=O,3.3421,86.17,-0.2432,0.0354,0.2785,0.214809,41.992,-405.599876,-405.588145,-405.587201,-405.63824,9
58272,CC(C)C(C)NC(C)=O,3.3005,86.78,-0.2379,0.0377,0.2756,0.214459,41.854,-405.601941,-405.590126,-405.589182,-405.640369,9
58273,CC(C)C(C)NC(N)=O,3.3733,82.8,-0.2429,0.0582,0.3011,0.204277,41.309,-421.663073,-421.651785,-421.650841,-421.699744,9
58274,CC(C)C(C)OC(C)=O,1.8576,82.58,-0.2653,0.0194,0.2847,0.201888,40.481,-425.484902,-425.473428,-425.472484,-425.52231,9
58275,CC(C)C(C)OC(N)=O,2.2982,78.82,-0.2652,0.059,0.3241,0.19178,40.01,-441.54913,-441.538075,-441.537131,-441.585598,9
58276,CC(C)C([NH3+])CC([O-])=O,6.5845,78.99,-0.244,0.0328,0.2768,0.193366,38.171,-441.532512,-441.522147,-441.521203,-441.568321,9
58277,CC(C)C(O)CC(C)=O,3.4984,82.91,-0.2377,-0.0079,0.2298,0.201889,40.945,-425.455496,-425.444088,-425.443143,-425.492802,9
58278,CC(C)C(O)CC(N)=O,3.5977,79.05,-0.2351,0.0361,0.2712,0.192329,39.912,-441.530787,-441.519919,-441.518974,-441.567136,9
58279,CC(C)[NH+](C)CC([O-])=O,5.2136,78.98,-0.2396,0.0236,0.2631,0.192572,37.983,-441.513992,-441.503635,-441.502691,-441.549777,9
58280,CC(CC([O-])=O)[NH+](C)C,15.5352,82.66,-0.1602,-0.0006,0.1596,0.19279,38.564,-441.446778,-441.43614,-441.435196,-441.48341,9
58281,CC([NH3+])C(C)CC([O-])=O,6.8673,79.15,-0.2363,0.0371,0.2734,0.193959,37.813,-441.530626,-441.520467,-441.519523,-441.565942,9
58282,CC([NH3+])C(O)CC([O-])=O,6.8096,71.86,-0.2509,0.0276,0.2785,0.170405,36.61,-477.460996,-477.45111,-477.450166,-477.496025,9
58283,CC(O)C(C)CC(C)=O,2.6853,82.58,-0.2397,-0.005,0.2347,0.201389,41.203,-425.457333,-425.445747,-425.444802,-425.494824,9
58284,CC(O)C(C)CC(N)=O,2.074,79.01,-0.2441,0.036,0.2801,0.191417,40.699,-441.529844,-441.518568,-441.517624,-441.567088,9
58285,CC(O)C(C)NC(C)=O,2.4716,79.54,-0.2466,0.0288,0.2754,0.19125,40.339,-441.530186,-441.5188,-441.517855,-441.567673,9
58286,CC(O)C(C)NC(N)=O,3.992,76.15,-0.2379,0.0607,0.2986,0.181012,39.761,-457.593259,-457.582392,-457.581448,-457.629355,9
58287,CC(O)C(C)OC(C)=N,2.2062,79.86,-0.2579,0.0276,0.2855,0.191171,39.862,-441.507368,-441.496322,-441.495378,-441.543777,9
58288,CC(O)C(C)OC(C)=O,1.3634,75.53,-0.2689,0.0117,0.2805,0.178643,39.019,-461.412595,-461.401516,-461.400571,-461.449659,9
58289,CC(O)C(C)OC(N)=O,2.1817,71.74,-0.2665,0.0515,0.318,0.168465,38.589,-477.476753,-477.466073,-477.465129,-477.513001,9
58290,CC(O)C([NH3+])CC([O-])=O,7.8417,72.21,-0.2423,0.0338,0.2761,0.169742,37.074,-477.458562,-477.448447,-477.447503,-477.49398,9
58291,CC(O)C(O)CC(C)=O,2.4995,75.83,-0.2433,-0.0083,0.235,0.177968,39.87,-461.382937,-461.371716,-461.370771,-461.42021,9
58292,CC(O)C(O)CC(N)=O,4.0967,72.05,-0.235,0.0345,0.2694,0.168595,38.833,-477.456848,-477.446202,-477.445257,-477.493107,9
58293,CC(C)C(C)CC1CC1,0.0824,96.62,-0.2671,0.0865,0.3536,0.250679,42.037,-353.554708,-353.543495,-353.54255,-353.591581,9
58294,CC(C)C(C)CC1CO1,1.66,89.54,-0.2616,0.0819,0.3435,0.226758,40.262,-389.477982,-389.466987,-389.466043,-389.515192,9
58295,CC(C)C(C)CN1CC1,0.9934,93.66,-0.2292,0.0858,0.315,0.238913,40.984,-369.588817,-369.577786,-369.576842,-369.625415,9
58296,CC(C)C(C)OC1CC1,0.9967,89.66,-0.2354,0.0815,0.3169,0.226291,40.706,-389.479095,-389.468125,-389.467181,-389.51558,9
58297,CC(C)C(O)CC1CC1,1.3293,89.17,-0.2537,0.067,0.3207,0.226814,41.01,-389.484204,-389.473081,-389.472137,-389.52112,9
58298,CC(C)C(O)CC1CO1,2.8305,82.44,-0.2598,0.0632,0.323,0.203342,39.018,-425.407839,-425.397173,-425.396229,-425.443954,9
58299,CC(C)C(O)CN1CC1,2.1387,86.77,-0.2288,0.0687,0.2975,0.215363,39.774,-405.517445,-405.506702,-405.505758,-405.553507,9
58300,CC(O)C(C)CC1CC1,1.4815,89.35,-0.259,0.0698,0.3288,0.226999,40.929,-389.483124,-389.472105,-389.471161,-389.519633,9
58301,CC(O)C(C)CC1CO1,1.6856,82.34,-0.2592,0.0689,0.3281,0.203151,39.139,-425.406791,-425.395986,-425.395042,-425.443595,9
58302,CC(O)C(C)CN1CC1,1.3946,86.35,-0.225,0.0691,0.2941,0.215384,39.822,-405.516891,-405.506076,-405.505132,-405.553189,9
58303,CC(O)C(C)OC1CC1,2.1604,82.56,-0.244,0.079,0.323,0.202986,39.27,-425.408096,-425.39751,-425.396565,-425.444268,9
58304,CC(O)C(O)CC1CC1,0.1233,82.24,-0.2444,0.0659,0.3103,0.203293,39.836,-425.411029,-425.400204,-425.39926,-425.447384,9
58305,CC(O)C(O)CC1CN1,1.8136,78.83,-0.2395,0.065,0.3045,0.19224,38.735,-441.451942,-441.44135,-441.440406,-441.488079,9
58306,CC(O)C(O)CC1CO1,1.6762,75.35,-0.2529,0.064,0.3168,0.179528,37.935,-461.335052,-461.324593,-461.323648,-461.371119,9
58307,CC(O)C(O)CN1CC1,1.1432,79.38,-0.2369,0.0747,0.3116,0.191998,38.458,-441.4467,-441.436214,-441.43527,-441.482755,9
58308,CC(C)C(C)CCC#C,0.8783,95.76,-0.2567,0.059,0.3157,0.225744,42.66,-352.335523,-352.323883,-352.322938,-352.373198,9
58309,CC(C)C(C)CCC#N,4.2987,90.61,-0.3086,0.039,0.3476,0.215541,40.54,-368.444747,-368.433451,-368.432507,-368.482512,9
58310,CC(C)C(C)NCC#N,4.2932,87.57,-0.242,0.0246,0.2667,0.203934,40.003,-384.482025,-384.470904,-384.469959,-384.518955,9
58311,CC(C)C(C)OCC#C,0.9469,87.39,-0.2592,0.0342,0.2934,0.201736,41.047,-388.255622,-388.244377,-388.243433,-388.292465,9
58312,CC(C)C(C)OCC#N,3.3198,82.65,-0.2811,0.013,0.2941,0.19138,39.055,-404.362457,-404.351541,-404.350597,-404.399239,9
58313,CC(C)C(O)CCC#C,1.4337,88.45,-0.2535,0.0575,0.311,0.202132,41.496,-388.266275,-388.254896,-388.253952,-388.303121,9
58314,CC(C)C(O)CCC#N,4.1234,83.62,-0.2812,0.0403,0.3215,0.191953,39.325,-404.37575,-404.364808,-404.363863,-404.412358,9
58315,CC(O)C(C)CCC#C,2.0037,88.62,-0.2548,0.0586,0.3134,0.202098,41.535,-388.264361,-388.252985,-388.252041,-388.301365,9
58316,CC(O)C(C)CCC#N,5.3679,83.49,-0.2755,0.0394,0.3149,0.19195,39.38,-404.373518,-404.362532,-404.361588,-404.410327,9
58317,CC(O)C(C)NCC#N,3.6294,79.89,-0.2488,0.0182,0.2671,0.180906,38.404,-420.410529,-420.399763,-420.398819,-420.447253,9
58318,CC(O)C(C)OCC#C,2.1031,81.53,-0.256,0.0261,0.2821,0.178108,39.682,-424.183455,-424.172388,-424.171444,-424.220663,9
58319,CC(O)C(C)OCC#N,2.3225,75.37,-0.2697,0.0043,0.274,0.168109,37.63,-440.290593,-440.280025,-440.279081,-440.327044,9
58320,CC(O)C(O)CCC#C,1.0895,81.42,-0.2503,0.0583,0.3085,0.178441,40.377,-424.192927,-424.181795,-424.180851,-424.22952,9
58321,CC(O)C(O)CCC#N,4.6796,76.43,-0.2677,0.0397,0.3074,0.168304,38.194,-440.302026,-440.2913,-440.290356,-440.338409,9
58322,CC(C)C(C)CCC=O,2.8922,90.87,-0.2476,-0.0186,0.2291,0.22551,41.49,-389.513478,-389.501757,-389.500813,-389.552,9
58323,CC(C)C(C)CNC=O,3.5096,86.96,-0.2482,0.0325,0.2807,0.215714,40.55,-405.587336,-405.57602,-405.575076,-405.625254,9
58324,CC(C)C(C)COC=O,4.1903,84.15,-0.276,0.01,0.286,0.202827,39.444,-425.459419,-425.448232,-425.447288,-425.49708,9
58325,CC(C)C(C)OCC=O,2.9023,83.24,-0.2552,-0.0269,0.2283,0.201026,40.167,-425.435693,-425.424153,-425.423209,-425.473683,9
58326,CC(C)C(O)CCC=O,3.2399,83.91,-0.2473,-0.0177,0.2295,0.202033,40.213,-425.443842,-425.432494,-425.43155,-425.481316,9
58327,CC(C)C(O)CNC=O,3.5995,80.63,-0.2469,0.0351,0.2819,0.19229,39.119,-441.517757,-441.50679,-441.505845,-441.554874,9
58328,CC(C)C(O)COC=O,5.3972,76.66,-0.2711,0.014,0.2851,0.179401,38.155,-461.386594,-461.375833,-461.374889,-461.423043,9
58329,CC(O)C(C)CCC=O,3.6077,83.67,-0.246,-0.0174,0.2286,0.202052,40.27,-425.442505,-425.431148,-425.430204,-425.480084,9
58330,CC(O)C(C)CNC=O,4.212,79.99,-0.247,0.0345,0.2815,0.192042,39.429,-441.51598,-441.504925,-441.503981,-441.553129,9
58331,CC(O)C(C)COC=O,5.2771,76.84,-0.2725,0.0136,0.2861,0.179246,38.279,-461.387913,-461.376948,-461.376003,-461.425218,9
58332,CC(O)C(C)OCC=O,2.0135,76.15,-0.262,-0.0336,0.2284,0.177643,38.784,-461.364017,-461.352828,-461.351884,-461.40177,9
58333,CC(O)C(O)CCC=O,3.2513,76.88,-0.2462,-0.0173,0.2289,0.178394,39.087,-461.370595,-461.359498,-461.358554,-461.407821,9
58334,CC(O)C(O)CNC=O,4.1156,71.59,-0.2497,0.0059,0.2556,0.17056,36.621,-477.447392,-477.437513,-477.436569,-477.481913,9
58335,CC(O)C(O)COC=N,2.0712,74.98,-0.2676,0.0158,0.2834,0.167936,37.917,-477.413294,-477.402441,-477.401496,-477.450441,9
58336,CC(O)C(O)COC=O,3.9234,69.08,-0.2652,0.0147,0.2799,0.155876,36.954,-497.312597,-497.302165,-497.30122,-497.348561,9
58337,CC(C)C(C=O)C(C)=O,1.8249,80.19,-0.2505,-0.0534,0.1972,0.177956,38.548,-424.265362,-424.254418,-424.253474,-424.301854,9
58338,CC(C)C(C=O)C(N)=O,1.1978,76.51,-0.2544,-0.0464,0.208,0.168379,37.561,-440.338066,-440.327692,-440.326748,-440.373626,9
58339,CC(C)N(C=N)C(=O)C,2.1101,82.36,-0.2469,-0.0133,0.2336,0.181159,37.844,-420.450272,-420.439883,-420.438939,-420.485658,9
58340,CC(C)N(C=N)C(=O)N,2.7697,78.53,-0.2423,0.0069,0.2492,0.170977,37.208,-436.51439,-436.504323,-436.503379,-436.54922,9
58341,CC(C)N(C=O)C(=N)C,1.4103,82.44,-0.2481,-0.013,0.2352,0.18096,37.61,-420.447372,-420.436923,-420.435979,-420.483952,9
58342,CC(C)N(C=O)C(=O)C,6.1431,77.44,-0.2352,-0.0224,0.2129,0.167776,37.208,-440.334593,-440.324058,-440.323114,-440.371442,9
58343,CC(C)N(C=O)C(=O)N,1.5907,73.58,-0.269,-0.0154,0.2536,0.158161,36.085,-456.423122,-456.413159,-456.412215,-456.458397,9
58344,CC(O)C(C=O)C(C)=O,2.8608,73.49,-0.2451,-0.0404,0.2047,0.154413,37.396,-460.190402,-460.179645,-460.178701,-460.226953,9
58345,CC(O)C(C=O)C(N)=O,4.6218,69.22,-0.2466,-0.0238,0.2228,0.144859,36.259,-476.263475,-476.253314,-476.252369,-476.299438,9
58346,CN(C)C(C=O)C(C)=O,2.1116,76.89,-0.2127,-0.0391,0.1736,0.166292,37.573,-440.292778,-440.282034,-440.28109,-440.328882,9
58347,CN(C)C(C=O)C(N)=O,1.1242,73.36,-0.2136,-0.0451,0.1685,0.156902,36.399,-456.368958,-456.358891,-456.357947,-456.403895,9
58348,CC(C)C(C=O)C(C)C,2.7278,89.15,-0.2417,-0.0207,0.221,0.225492,42.078,-389.513932,-389.502396,-389.501452,-389.550714,9
58349,CC(C)C(C=O)C(C)O,3.1523,82.47,-0.2376,-0.0165,0.221,0.201601,41.047,-425.442436,-425.430938,-425.429994,-425.479889,9
58350,CC(C)N(C=O)C(C)C,3.7944,86.19,-0.2361,0.0298,0.2659,0.214816,41.068,-405.58502,-405.573683,-405.572739,-405.622341,9
58351,CC(O)C(C=O)C(C)O,0.7724,75.4,-0.2473,-0.0313,0.216,0.177935,39.898,-461.368281,-461.35701,-461.356066,-461.405961,9
58352,CC(O)C(C=O)N(C)C,2.8813,79.16,-0.2016,-0.0203,0.1813,0.190183,40.003,-441.467149,-441.455906,-441.454962,-441.503667,9
58353,CC(C)C(C=O)C1CC1,2.7532,86.42,-0.2394,-0.0153,0.2241,0.203122,38.474,-388.293629,-388.283037,-388.282093,-388.329854,9
58354,CC(C)C(C=O)C1CN1,2.0166,82.4,-0.2471,-0.038,0.2091,0.192245,37.288,-404.328635,-404.318333,-404.317389,-404.36473,9
58355,CC(C)C(C=O)C1CO1,2.7013,78.88,-0.2499,-0.0246,0.2253,0.179311,36.618,-424.213344,-424.203078,-424.202134,-424.249504,9
58356,CC(C)C(C=O)N1CC1,2.5859,83.05,-0.2461,-0.0261,0.2199,0.191351,37.44,-404.328537,-404.318206,-404.317262,-404.364147,9
58357,CC(C)N(C=O)C1CC1,3.92,84.02,-0.2245,0.0307,0.2552,0.192958,37.218,-404.357263,-404.347162,-404.346218,-404.392804,9
58358,CC(O)C(C=O)C1CC1,2.769,78.93,-0.2409,-0.0178,0.2231,0.179494,37.267,-424.219734,-424.209286,-424.208341,-424.256671,9
58359,CC(O)C(C=O)C1CN1,3.3601,75.24,-0.2423,-0.0333,0.2091,0.169492,35.547,-440.260115,-440.250373,-440.249429,-440.294949,9
58360,CC(O)C(C=O)C1CO1,2.5049,71.83,-0.2529,-0.0293,0.2236,0.15589,35.37,-460.140254,-460.130325,-460.129381,-460.175751,9
58361,CC(O)C(C=O)N1CC1,3.9053,75.93,-0.2489,-0.0275,0.2214,0.168182,35.826,-440.255962,-440.246028,-440.245084,-440.291394,9
58362,CN(C)C(C=O)C1CN1,3.696,79.22,-0.2218,-0.0287,0.1931,0.180406,36.354,-420.360319,-420.350124,-420.34918,-420.396001,9
58363,CN(C)C(C=O)C1CO1,3.8729,75.47,-0.2235,-0.0274,0.1962,0.167564,35.667,-440.242295,-440.232108,-440.231164,-440.278194,9
58364,CC(C)C(CC#C)C#C,0.1571,90.28,-0.2586,0.0385,0.2971,0.178501,40.065,-349.896773,-349.885934,-349.884989,-349.932574,9
58365,CC(C)C(CC#C)C#N,4.0208,85.27,-0.2723,0.0329,0.3052,0.168067,38.056,-366.002949,-365.992387,-365.991443,-366.03889,9
58366,CC(C)C(CC#N)C#C,3.4556,84.96,-0.2787,0.0198,0.2985,0.168264,37.947,-366.004756,-365.994286,-365.993342,-366.040399,9
58367,CC(C)C(CC#N)C#N,6.2556,80.3,-0.326,0.0148,0.3408,0.157795,35.993,-382.108565,-382.098369,-382.097425,-382.144346,9
58368,CC(N)C(CC#N)C#N,7.4743,77.04,-0.2653,0.0179,0.2832,0.146762,35.698,-398.150493,-398.140349,-398.139405,-398.18615,9
58369,CC(O)C(CC#C)C#C,1.4587,83.48,-0.259,0.0333,0.2923,0.155177,38.593,-385.825731,-385.815283,-385.814339,-385.861047,9
58370,CC(O)C(CC#C)C#N,3.0678,77.83,-0.2709,0.023,0.294,0.144613,36.645,-401.932001,-401.921787,-401.920842,-401.967458,9
58371,CC(O)C(CC#N)C#C,3.7802,77.92,-0.2778,0.0256,0.3034,0.144759,36.508,-401.932792,-401.922657,-401.921712,-401.968107,9
58372,CC(O)C(CC#N)C#N,7.2936,73.32,-0.301,0.0147,0.3157,0.133862,34.984,-418.031545,-418.02147,-418.020526,-418.067206,9
58373,CN(C)C(CC#C)C#N,2.9015,81.88,-0.2361,0.0221,0.2583,0.156514,37.073,-382.031953,-382.02151,-382.020566,-382.067831,9
58374,CN(C)C(C#C)CC#N,4.2149,82.11,-0.2312,0.0217,0.2529,0.15669,36.923,-382.032605,-382.022246,-382.021302,-382.068298,9
58375,CN(C)C(CC#N)C#N,1.3234,76.9,-0.2507,0.0042,0.2548,0.146276,35.003,-398.138504,-398.128437,-398.127493,-398.174146,9
58376,CC(C)C(CC#C)C=O,2.7709,85.44,-0.2471,-0.0224,0.2247,0.178206,39.014,-387.072097,-387.061182,-387.060237,-387.108775,9
58377,CC(C)C(CC#N)C=O,5.3863,80.4,-0.2623,-0.0387,0.2236,0.167931,36.946,-403.178723,-403.168161,-403.167217,-403.215333,9
58378,CC(C)N(CC#C)C=O,3.7928,82.21,-0.2445,0.0218,0.2663,0.167897,37.664,-403.139218,-403.128624,-403.12768,-403.176139,9
58379,CC(C)N(CC#N)C=O,4.3563,76.98,-0.2646,0.0028,0.2674,0.157653,35.573,-419.245459,-419.235288,-419.234343,-419.281736,9
58380,CC(O)C(CC#C)C=O,2.9797,77.99,-0.2486,-0.0206,0.228,0.15441,37.934,-422.998328,-422.987541,-422.986597,-423.035128,9
58381,CC(O)C(CC#N)C=O,3.0169,72.7,-0.2732,-0.0556,0.2176,0.145332,34.907,-439.110916,-439.101046,-439.100102,-439.146196,9
58382,CN(C)C(CC#C)C=O,1.5924,82.26,-0.2053,-0.0268,0.1784,0.166661,38.048,-403.101729,-403.090982,-403.090038,-403.137765,9
58383,CN(C)C(CC#N)C=O,2.5162,76.83,-0.2186,-0.046,0.1726,0.156404,35.889,-419.208062,-419.197698,-419.196754,-419.244159,9
58384,CC(C)C(CC=O)C#C,2.2092,85.14,-0.2519,-0.0279,0.224,0.17822,38.909,-387.073376,-387.062497,-387.061553,-387.110081,9
58385,CC(C)C(CC=O)C#N,3.8559,80.37,-0.2614,-0.0363,0.2251,0.168096,36.862,-403.180169,-403.169613,-403.168669,-403.21681,9
58386,CC(C)C(NC=O)C#C,3.335,82.78,-0.2533,0.0191,0.2724,0.167955,38.15,-403.146716,-403.136066,-403.135122,-403.18302,9
58387,CC(C)C(NC=O)C#N,3.6682,77.54,-0.2735,0.0016,0.2752,0.157634,36.115,-419.253369,-419.243083,-419.242139,-419.289465,9
58388,CC(C)C(OC=N)C#C,3.1501,84.14,-0.2652,0.0168,0.282,0.16714,38.123,-403.115384,-403.104639,-403.103695,-403.151856,9
58389,CC(C)C(OC=N)C#N,3.5756,79.08,-0.2843,-0.0011,0.2833,0.156693,36.172,-419.220412,-419.20998,-419.209036,-419.256813,9
58390,CC(C)C(OC=O)C#C,3.8817,79.37,-0.2771,-0.0009,0.2763,0.154949,37.084,-423.018346,-423.00781,-423.006866,-423.054705,9
58391,CC(C)C(OC=O)C#N,4.4571,74.43,-0.2983,-0.0195,0.2788,0.144499,35.135,-439.122239,-439.11205,-439.111106,-439.158366,9
58392,CC(N)C(NC=O)C#N,4.2476,74.11,-0.256,0.0029,0.2589,0.146668,35.812,-435.296048,-435.285813,-435.284868,-435.331981,9
58393,CC(N)C(OC=N)C#N,4.2884,75.67,-0.2622,0.0023,0.2645,0.14574,35.901,-435.262955,-435.252527,-435.251583,-435.299371,9
58394,CC(N)C(OC=O)C#N,5.456,71.04,-0.2677,-0.0175,0.2502,0.133424,34.93,-455.164802,-455.154558,-455.153614,-455.201165,9
58395,CC(O)C(CC=O)C#C,3.5996,78.37,-0.2536,-0.0287,0.2249,0.154707,37.522,-423.001509,-422.990967,-422.990022,-423.037821,9
58396,CC(O)C(CC=O)C#N,4.9358,73.4,-0.2629,-0.0369,0.2259,0.14417,35.852,-439.103996,-439.093567,-439.092623,-439.140505,9
58397,CC(O)C(NC=O)C#C,4.1,75.97,-0.2562,0.0126,0.2688,0.144512,36.731,-439.073334,-439.063038,-439.062094,-439.109305,9
58398,CC(O)C(NC=O)C#N,3.3777,70.53,-0.2719,0.0038,0.2757,0.134372,34.514,-455.181982,-455.172129,-455.171184,-455.217561,9
58399,CC(O)C(OC=N)C#C,3.025,77.0,-0.2673,0.0149,0.2821,0.143439,37.008,-439.038126,-439.027581,-439.026636,-439.074438,9
58400,CC(O)C(OC=N)C#N,4.3048,72.0,-0.2869,-0.0029,0.284,0.133034,35.021,-455.14269,-455.132495,-455.131551,-455.178824,9
58401,CC(O)C(OC=O)C#C,3.0875,72.51,-0.2782,-0.007,0.2711,0.131495,35.692,-458.94409,-458.933877,-458.932933,-458.980267,9
58402,CC(O)C(OC=O)C#N,4.9725,67.43,-0.2978,-0.0235,0.2743,0.120684,34.053,-475.044268,-475.03423,-475.033286,-475.080536,9
58403,CN(C)C(CC=O)C#N,2.2797,77.32,-0.2468,-0.0333,0.2136,0.156613,35.825,-419.211007,-419.20068,-419.199736,-419.247001,9
58404,CC(C)C(CC=O)C=O,4.2755,80.4,-0.2517,-0.0318,0.2199,0.177841,37.944,-424.24916,-424.2381,-424.237156,-424.28711,9
58405,CC(C)C(NC=O)C=O,2.2895,77.06,-0.2561,-0.0413,0.2148,0.168535,36.484,-440.326796,-440.316488,-440.315544,-440.362814,9
58406,CC(C)C(OC=N)C=O,1.822,78.9,-0.256,-0.0433,0.2126,0.166959,37.085,-440.293813,-440.283014,-440.28207,-440.331276,9
58407,CC(C)C(OC=O)C=O,5.4772,74.29,-0.2699,-0.0471,0.2228,0.155114,35.802,-460.194914,-460.184575,-460.18363,-460.231138,9
58408,CC(C)N(CC=O)C=O,3.745,77.5,-0.2469,-0.0349,0.212,0.167784,36.537,-440.318616,-440.308073,-440.307129,-440.355572,9
58409,CC(O)C(CC=O)C=O,2.8536,73.31,-0.2556,-0.0365,0.2191,0.15448,36.698,-460.175518,-460.164792,-460.163847,-460.212832,9
58410,CC(O)C(NC=O)C=O,0.9896,69.81,-0.2562,-0.0395,0.2168,0.144976,35.275,-476.254803,-476.2448,-476.243856,-476.290323,9
58411,CC(O)C(OC=N)C=O,4.3958,71.84,-0.2505,-0.0384,0.2121,0.143722,35.701,-476.218251,-476.207995,-476.207051,-476.254101,9
58412,CC(O)C(OC=O)C=O,5.2678,67.1,-0.265,-0.0459,0.2191,0.13152,34.68,-496.121385,-496.111335,-496.110391,-496.156986,9
58413,CN(C)C(CC=O)C=O,1.1803,77.61,-0.214,-0.0357,0.1783,0.166495,36.864,-440.279341,-440.268573,-440.267629,-440.316274,9
58414,CC(C)C1(C)C(C)C1C,0.1424,95.83,-0.2494,0.0764,0.3258,0.249472,43.962,-353.560622,-353.548883,-353.547939,-353.596602,9
58415,CC(C)C1(C)C(C)C1O,1.3817,88.74,-0.2414,0.0704,0.3119,0.226006,42.601,-389.486,-389.474628,-389.473684,-389.521611,9
58416,CC(C)C1(C)C(O)C1O,2.0107,81.42,-0.2275,0.0539,0.2814,0.202924,40.818,-425.409334,-425.398515,-425.397571,-425.444588,9
58417,CC(C)C1(O)C(C)C1C,1.3424,88.72,-0.2403,0.0699,0.3103,0.225742,42.79,-389.489381,-389.477953,-389.477009,-389.524981,9
58418,CC(C)C1(O)C(C)C1O,1.303,81.67,-0.2407,0.067,0.3077,0.202124,41.505,-425.414005,-425.40286,-425.401916,-425.449442,9
58419,CC(C)C1(O)C(O)C1O,1.1954,74.35,-0.2246,0.0485,0.2732,0.179033,39.73,-461.3359,-461.325316,-461.324372,-461.370884,9
58420,CC(O)C1(C)C(C)C1C,1.3884,88.81,-0.2504,0.0709,0.3214,0.225963,42.781,-389.487054,-389.475521,-389.474576,-389.523022,9
58421,CC(O)C1(C)C(C)C1O,2.2801,81.77,-0.2222,0.064,0.2863,0.203439,40.474,-425.408521,-425.397726,-425.396782,-425.444112,9
58422,CC(O)C1(C)C(C)N1C,1.6746,85.64,-0.2122,0.0702,0.2825,0.213745,42.123,-405.521564,-405.510095,-405.509151,-405.557626,9
58423,CC(O)C1(C)C(O)C1O,2.9304,74.33,-0.2323,0.0426,0.2749,0.17969,39.391,-461.337386,-461.326943,-461.325999,-461.372111,9
58424,CC(O)C1(O)C(C)C1C,2.2178,81.66,-0.2468,0.0633,0.3102,0.202691,41.148,-425.417164,-425.406175,-425.40523,-425.45247,9
58425,CC(O)C1(O)C(C)C1O,1.6881,74.85,-0.2341,0.0686,0.3027,0.178993,39.914,-461.340855,-461.330158,-461.329213,-461.375734,9
58426,CC(O)C1(O)C(O)C1O,2.2507,67.02,-0.233,0.0554,0.2884,0.156792,37.206,-497.26799,-497.258306,-497.257362,-497.301885,9
58427,CC(C)C1(C)C2CC1C2,0.0734,92.5,-0.2772,0.0841,0.3612,0.229081,37.894,-352.304064,-352.294543,-352.293598,-352.337899,9
58428,CC(C)C1(C)C2CC1O2,1.9174,85.0,-0.234,0.0805,0.3145,0.204217,36.925,-388.222736,-388.213271,-388.212327,-388.257095,9
58429,CC(C)C1(O)C2CC1C2,1.3602,85.44,-0.2562,0.0699,0.3261,0.205195,36.773,-388.241875,-388.232616,-388.231671,-388.275435,9
58430,CC(C)C1(O)C2CC1O2,1.6974,77.88,-0.2527,0.0748,0.3275,0.18118,35.047,-424.161355,-424.152478,-424.151534,-424.194562,9
58431,CC(O)C1(C)C2CC1C2,1.4093,85.32,-0.2549,0.0755,0.3304,0.205627,36.668,-388.230998,-388.221753,-388.220808,-388.264609,9
58432,CC(O)C1(C)C2CC1O2,1.6947,77.88,-0.236,0.0728,0.3088,0.180677,35.734,-424.149055,-424.139856,-424.138912,-424.182941,9
58433,CC(O)C1(O)C2CC1C2,2.2274,78.18,-0.2538,0.058,0.3118,0.18228,35.01,-424.169921,-424.161197,-424.160252,-424.202851,9
58434,CC(O)C1(O)C2CC1N2,2.2703,74.43,-0.2343,0.0482,0.2825,0.170862,34.341,-440.204354,-440.195705,-440.194761,-440.237291,9
58435,CC(O)C1(O)C2CC1O2,1.4014,70.71,-0.2525,0.0685,0.321,0.157872,33.591,-460.088662,-460.080181,-460.079237,-460.121474,9
58436,CC(C)C1(C)C2CCC12,0.1971,92.05,-0.2445,0.0849,0.3294,0.228505,38.719,-352.335989,-352.32613,-352.325186,-352.370117,9
58437,CC(C)C1(C)C2COC12,1.541,84.87,-0.2289,0.0786,0.3075,0.204273,37.204,-388.252584,-388.242897,-388.241952,-388.286818,9
58438,CC(C)C1(O)C2CCC12,1.2934,84.85,-0.2406,0.0681,0.3087,0.204644,37.645,-388.262969,-388.253339,-388.252395,-388.296771,9
58439,CC(C)C1(O)C2COC12,0.5426,77.67,-0.2256,0.0629,0.2886,0.180576,36.013,-424.177829,-424.16846,-424.167516,-424.211576,9
58440,CC(O)C1(C)C2CCC12,1.5039,84.99,-0.2402,0.0742,0.3144,0.204869,37.611,-388.26154,-388.251839,-388.250895,-388.295677,9
58441,CC(O)C1(C)C2CCN12,1.7857,81.5,-0.2269,0.0673,0.2941,0.193216,36.797,-404.30057,-404.291017,-404.290073,-404.334526,9
58442,CC(O)C1(C)C2COC12,2.3793,78.07,-0.2374,0.0668,0.3042,0.181626,35.227,-424.177926,-424.168919,-424.167975,-424.211276,9
58443,CC(O)C1(O)C2CCC12,2.3154,77.76,-0.2431,0.0582,0.3014,0.181583,35.995,-424.189753,-424.180587,-424.179643,-424.223182,9
58444,CC(O)C1(O)C2COC12,1.7178,70.78,-0.2346,0.0589,0.2935,0.157881,34.109,-460.102121,-460.093432,-460.092487,-460.135043,9
58445,CC(C)C1(C)CC(=N)O1,2.9927,83.28,-0.2564,0.0312,0.2876,0.192444,37.582,-404.367419,-404.357534,-404.356589,-404.402161,9
58446,CC(C)C1(CC(=O)C1)C,3.0238,85.72,-0.238,-0.0157,0.2223,0.202834,38.869,-388.312968,-388.302811,-388.301867,-388.347755,9
58447,CC(C)C1(C)CC(=O)N1,3.9684,82.38,-0.2439,0.0359,0.2798,0.19248,38.07,-404.385744,-404.375699,-404.374755,-404.420821,9
58448,CC(C)C1(C)CC(=O)O1,4.227,78.12,-0.2691,0.0143,0.2835,0.180484,36.544,-424.272314,-424.262623,-424.261679,-424.306857,9
58449,CC(C)C1(CC(=O)C1)O,1.5968,78.8,-0.2432,-0.0266,0.2166,0.178367,38.19,-424.241161,-424.230929,-424.229985,-424.276998,9
58450,CC(O)C1(C)CC(=N)O1,2.9713,76.36,-0.2622,0.028,0.2902,0.168978,36.247,-440.297805,-440.288287,-440.287343,-440.331881,9
58451,CC(O)C1(C)CC(=O)C1,3.4566,78.66,-0.2393,-0.0178,0.2215,0.179035,37.832,-424.239884,-424.229814,-424.228869,-424.27509,9
58452,CC(O)C1(C)CC(=O)N1,3.8726,75.43,-0.2515,0.0236,0.2751,0.169188,36.522,-440.316379,-440.306842,-440.305898,-440.350365,9
58453,CC(O)C1(C)CC(=O)O1,3.8593,71.2,-0.2732,0.0113,0.2845,0.157015,35.19,-460.202921,-460.193594,-460.192649,-460.236855,9
58454,CC(O)C1(O)CC(=O)C1,3.4147,71.58,-0.2451,-0.0248,0.2203,0.155841,36.211,-460.169775,-460.160252,-460.159307,-460.204178,9
58455,CC(C)C1(C)CC(C)C1,0.0602,95.85,-0.2713,0.0776,0.3489,0.250434,42.227,-353.565836,-353.554924,-353.55398,-353.601029,9
58456,CC(C)C1(C)CC(C)O1,1.4057,88.59,-0.2382,0.0802,0.3184,0.226715,40.587,-389.496561,-389.485946,-389.485002,-389.531732,9
58457,CC(C)C1(C)CC(O)C1,1.3053,88.54,-0.25,0.0765,0.3266,0.226977,41.025,-389.489958,-389.479314,-389.47837,-389.524936,9
58458,CC(C)C1(O)CC(C)C1,1.257,88.94,-0.2503,0.0667,0.317,0.226517,41.218,-389.496519,-389.485769,-389.484825,-389.531661,9
58459,CC(C)C1(O)CC(O)C1,2.2418,81.3,-0.2531,0.0661,0.3193,0.203232,39.899,-425.419248,-425.408863,-425.407919,-425.453814,9
58460,CC(O)C1(C)CC(C)C1,1.469,88.71,-0.2524,0.0695,0.3219,0.226888,41.077,-389.492508,-389.481776,-389.480831,-389.527729,9
58461,CC(O)C1(C)CC(C)O1,1.5431,81.62,-0.2497,0.0795,0.3293,0.203528,39.021,-425.42949,-425.419319,-425.418375,-425.464037,9
58462,CC(O)C1(C)CC(O)C1,1.8768,81.07,-0.2539,0.0653,0.3191,0.20345,39.849,-425.417048,-425.406645,-425.4057,-425.4519,9
58463,CC(O)C1(O)CC(C)C1,2.216,81.76,-0.2489,0.0597,0.3086,0.203601,39.467,-425.424367,-425.414125,-425.413181,-425.459092,9
58464,CC(O)C1(O)CC(O)C1,1.5313,74.19,-0.2485,0.0606,0.3091,0.180208,38.177,-461.348704,-461.338823,-461.337878,-461.382838,9
58465,CC(O)C1(O)CN(C)C1,2.0008,79.03,-0.223,0.0685,0.2916,0.192075,38.37,-441.458655,-441.448537,-441.447593,-441.493236,9
58466,CC(C)C1(C)CC1(C)C,0.0818,96.03,-0.2497,0.075,0.3248,0.248978,44.26,-353.561444,-353.549747,-353.548803,-353.597462,9
58467,CC(C)C1(C)CC1(C)O,1.3208,89.1,-0.244,0.0714,0.3153,0.225395,43.069,-389.48963,-389.478329,-389.477385,-389.524989,9
58468,CC(C)C1(C)OC1(C)C,1.6823,88.86,-0.2509,0.0767,0.3276,0.224769,42.922,-389.496548,-389.484998,-389.484054,-389.532586,9
58469,CC(C)C1(O)CC1(C)C,1.2391,89.2,-0.2472,0.0671,0.3143,0.225463,43.015,-389.492427,-389.481167,-389.480223,-389.52761,9
58470,CC(C)C1(O)CC1(C)O,2.3379,81.69,-0.2282,0.0546,0.2828,0.202004,41.498,-425.420286,-425.409459,-425.408515,-425.455117,9
58471,CC(O)C1(C)CC1(C)C,1.2579,89.45,-0.2498,0.0722,0.322,0.225609,42.954,-389.48832,-389.476911,-389.475967,-389.524004,9
58472,CC(O)C1(C)CC1(C)O,1.4778,82.03,-0.243,0.0702,0.3132,0.201649,41.998,-425.416363,-425.405169,-425.404225,-425.451843,9
58473,CC(O)C1(C)NC1(C)C,1.9807,85.68,-0.2312,0.0688,0.3,0.214093,42.352,-405.534368,-405.522938,-405.521994,-405.570518,9
58474,CC(O)C1(C)OC1(C)C,0.9727,81.89,-0.2482,0.0685,0.3168,0.201116,41.8,-425.421843,-425.410471,-425.409527,-425.45787,9
58475,CC(O)C1(O)CC1(C)C,2.1045,82.11,-0.2475,0.0599,0.3074,0.202254,41.439,-425.420078,-425.409182,-425.408237,-425.455201,9
58476,CC(O)C1(O)CC1(C)O,3.0214,74.81,-0.2419,0.0555,0.2974,0.178782,39.934,-461.348535,-461.338065,-461.337121,-461.383176,9
58477,CC(C)C1(C)CC1C#C,0.8069,92.48,-0.2375,0.0507,0.2882,0.202676,40.559,-351.124029,-351.113401,-351.112456,-351.158905,9
58478,CC(C)C1(C)CC1C#N,4.2162,86.83,-0.2792,0.0319,0.3111,0.192534,38.356,-367.232837,-367.222581,-367.221637,-367.267582,9
58479,CC(C)C1(C)NC1C#C,1.7711,89.38,-0.2404,0.0369,0.2772,0.191584,39.42,-367.158841,-367.14854,-367.147596,-367.193798,9
58480,CC(C)C1(C)NC1C#N,4.8599,83.84,-0.2705,0.0161,0.2866,0.181107,37.465,-383.266587,-383.256422,-383.255478,-383.302895,9
58481,CC(C)C1(C)OC1C#C,1.745,85.12,-0.2562,0.0223,0.2785,0.178419,39.006,-387.04945,-387.038962,-387.038018,-387.084671,9
58482,CC(C)C1(C)OC1C#N,3.9784,79.68,-0.2903,0.0,0.2903,0.168056,36.97,-403.154595,-403.144435,-403.143491,-403.189679,9
58483,CC(C)C1(O)CC1C#C,1.7149,85.22,-0.2415,0.0453,0.2868,0.178863,39.427,-387.050547,-387.040172,-387.039227,-387.085167,9
58484,CC(C)C1(O)CC1C#N,3.2537,79.96,-0.2656,0.0295,0.2951,0.168804,37.144,-403.159665,-403.149708,-403.148764,-403.194174,9
58485,CC(O)C1(C)CC1C#C,2.1812,85.63,-0.2372,0.0508,0.288,0.17906,39.405,-387.048449,-387.038005,-387.03706,-387.083337,9
58486,CC(O)C1(C)CC1C#N,4.152,80.18,-0.2729,0.0332,0.3062,0.168779,37.276,-403.158395,-403.148261,-403.147317,-403.19313,9
58487,CC(O)C1(C)NC1C#C,2.4549,82.18,-0.2404,0.0379,0.2782,0.167684,38.524,-403.089542,-403.07924,-403.078296,-403.124378,9
58488,CC(O)C1(C)NC1C#N,4.3655,76.78,-0.2691,0.0183,0.2873,0.157253,36.504,-419.197852,-419.187802,-419.186858,-419.232773,9
58489,CC(O)C1(C)OC1C#C,1.4167,78.31,-0.2587,0.0206,0.2792,0.154918,37.806,-422.973274,-422.963063,-422.962119,-423.008064,9
58490,CC(O)C1(C)OC1C#N,4.821,72.88,-0.2778,-0.0018,0.276,0.144485,35.807,-439.077691,-439.067794,-439.06685,-439.112393,9
58491,CC(O)C1(O)CC1C#C,2.7025,78.33,-0.2432,0.0403,0.2835,0.155597,37.87,-422.975946,-422.965964,-422.96502,-423.010344,9
58492,CC(O)C1(O)CC1C#N,5.8208,72.92,-0.2707,0.0221,0.2927,0.145256,35.794,-439.083135,-439.073481,-439.072537,-439.117436,9
58493,CN(C)C1(C)CC1C#N,3.8217,83.88,-0.2111,0.0305,0.2415,0.18103,37.419,-383.258859,-383.248783,-383.247839,-383.293286,9
58494,CC(C)C1(C)CC1C=O,3.3674,87.52,-0.2423,-0.0165,0.2258,0.202892,39.274,-388.302459,-388.29187,-388.290926,-388.337887,9
58495,CC(C)C1(C)CN1C=O,3.8625,83.69,-0.2454,0.0088,0.2542,0.191836,38.092,-404.353301,-404.342989,-404.342045,-404.388267,9
58496,CC(C)C1(C)NC1C=O,3.2561,83.67,-0.2447,-0.0265,0.2182,0.191481,38.455,-404.344861,-404.334408,-404.333464,-404.380289,9
58497,CC(C)C1(C)OC1C=O,3.2285,79.99,-0.256,-0.0409,0.2151,0.178591,37.696,-424.226016,-424.215635,-424.214691,-424.261244,9
58498,CC(C)C1(O)CC1C=O,4.2247,80.44,-0.2459,-0.0204,0.2255,0.178833,38.267,-424.228712,-424.218324,-424.21738,-424.263861,9
58499,CC(O)C1(C)CC1C=O,3.9928,80.62,-0.2325,-0.0084,0.2241,0.17955,37.983,-424.229025,-424.218747,-424.217802,-424.264003,9
58500,CC(O)C1(C)CN1C=O,3.8937,77.01,-0.2492,0.0002,0.2494,0.16796,36.973,-440.282724,-440.272586,-440.271642,-440.317583,9
58501,CC(O)C1(C)NC1C=O,4.6169,76.83,-0.2445,-0.0247,0.2198,0.167635,37.457,-440.269053,-440.258679,-440.257734,-440.304813,9
58502,CC(O)C1(C)OC1C=O,3.7653,73.16,-0.2576,-0.0402,0.2174,0.15484,36.762,-460.150793,-460.140527,-460.139583,-460.186425,9
58503,CC(O)C1(O)CC1C=O,4.5637,73.48,-0.2362,-0.0128,0.2234,0.155438,37.022,-460.153705,-460.143597,-460.142653,-460.188597,9
58504,CC(C)C1(C)CC2CC12,0.1942,91.66,-0.2475,0.0822,0.3296,0.228365,38.787,-352.336854,-352.327118,-352.326174,-352.370587,9
58505,CC(C)C1(C)CC2NC12,1.5335,88.44,-0.2241,0.0837,0.3079,0.216856,38.093,-368.376639,-368.366993,-368.366049,-368.41035,9
58506,CC(C)C1(C)CC2OC12,1.6952,84.34,-0.2486,0.0778,0.3263,0.203941,37.422,-388.261014,-388.251409,-388.250465,-388.294805,9
58507,CC(C)C1(C)CN2CC12,1.6837,87.76,-0.2276,0.0727,0.3004,0.216716,37.883,-368.374078,-368.364414,-368.36347,-368.40794,9
58508,CC(C)C1(C)OC2CC12,1.511,84.66,-0.2309,0.0826,0.3135,0.203889,37.587,-388.26043,-388.250817,-388.249873,-388.294201,9
58509,CC(C)C1(O)CC2CC12,1.1355,84.67,-0.2417,0.0691,0.3107,0.204342,37.812,-388.2669,-388.257301,-388.256357,-388.300554,9
58510,CC(C)C1(O)CC2NC12,0.7923,81.39,-0.2277,0.0666,0.2943,0.192828,37.131,-404.306102,-404.296572,-404.295628,-404.339772,9
58511,CC(C)C1(O)CC2OC12,1.8138,77.35,-0.253,0.0605,0.3135,0.179927,36.439,-424.189633,-424.180155,-424.179211,-424.223342,9
58512,CC(C)C1(O)CN2CC12,2.4315,80.83,-0.2277,0.06,0.2877,0.192719,36.89,-404.302723,-404.293227,-404.292283,-404.336384,9
58513,CC(O)C1(C)CC2CC12,1.4829,84.61,-0.2423,0.0713,0.3137,0.204612,37.718,-388.263103,-388.253515,-388.252571,-388.296814,9
58514,CC(O)C1(C)CC2CN12,2.6821,81.52,-0.225,0.0675,0.2925,0.192806,36.939,-404.301259,-404.291768,-404.290823,-404.33488,9
58515,CC(O)C1(C)CC2NC12,2.2299,81.4,-0.2237,0.0725,0.2962,0.19311,37.024,-404.303296,-404.293809,-404.292865,-404.336942,9
58516,CC(O)C1(C)CC2OC12,1.4923,77.54,-0.2475,0.07,0.3175,0.180336,36.285,-424.188209,-424.178798,-424.177854,-424.221775,9
58517,CC(O)C1(C)CN2CC12,1.906,80.72,-0.2272,0.0647,0.2919,0.193123,36.733,-404.300019,-404.290566,-404.289622,-404.333727,9
58518,CC(O)C1(C)OC2CC12,1.0784,77.6,-0.2344,0.0714,0.3059,0.18031,36.419,-424.18561,-424.176234,-424.17529,-424.219177,9
58519,CC(O)C1(O)CC2CC12,2.1427,77.61,-0.2455,0.0596,0.3051,0.181338,36.097,-424.194374,-424.185259,-424.184315,-424.227594,9
58520,CC(O)C1(O)CC2NC12,0.9498,74.53,-0.2257,0.0654,0.291,0.169836,35.436,-440.23566,-440.2266,-440.225656,-440.268859,9
58521,CC(O)C1(O)CC2OC12,1.5514,70.45,-0.2437,0.0603,0.304,0.15706,34.672,-460.11928,-460.110312,-460.109367,-460.152461,9
58522,CC(O)C1(O)CN2CC12,2.0374,73.79,-0.2326,0.0507,0.2834,0.169706,35.182,-440.229786,-440.220781,-440.219837,-440.262998,9
58523,CC(C)C1(C)CC=CC1,0.1423,92.62,-0.2344,0.031,0.2654,0.228623,38.952,-352.379363,-352.369498,-352.368554,-352.413273,9
58524,CC(C)C1(C)CN=CO1,1.9357,80.87,-0.2441,0.0283,0.2724,0.193774,36.145,-404.378695,-404.3692,-404.368256,-404.412722,9
58525,CC(C)C1(O)CC=CC1,1.3567,85.8,-0.2455,0.0206,0.2661,0.204943,37.784,-388.311564,-388.301954,-388.30101,-388.345239,9
58526,CC(O)C1(C)CC=CC1,1.3554,85.52,-0.2356,0.0303,0.2659,0.205058,37.783,-388.307498,-388.29782,-388.296875,-388.341363,9
58527,CC(O)C1(C)CN=CO1,2.325,74.02,-0.2507,0.0229,0.2736,0.170345,34.836,-440.308286,-440.299133,-440.298189,-440.341865,9
58528,CC(O)C1(O)CC=CC1,2.2421,78.59,-0.2493,0.0169,0.2662,0.181546,36.403,-424.241107,-424.231809,-424.230865,-424.274586,9
58529,CC(C)C1(C)CCC1=O,2.516,85.15,-0.2318,-0.0178,0.214,0.203469,38.614,-388.311714,-388.301439,-388.300495,-388.3471,9
58530,CC(C)C1(C)CNC1=O,3.3585,81.92,-0.2403,0.0394,0.2797,0.193143,37.73,-404.382847,-404.372775,-404.371831,-404.417388,9
58531,CC(C)C1(C)COC1=N,2.3368,82.31,-0.2612,0.0311,0.2922,0.193156,37.207,-404.358985,-404.349108,-404.348164,-404.393381,9
58532,CC(C)C1(C)COC1=O,3.9082,77.33,-0.2652,0.0136,0.2788,0.181198,36.169,-424.263665,-424.253922,-424.252978,-424.298054,9
58533,CC(C)C1(C)NCC1=O,2.3352,82.34,-0.2379,-0.022,0.2158,0.192068,38.01,-404.354413,-404.344262,-404.343318,-404.389068,9
58534,CC(C)C1(C)OCC1=O,1.0618,78.79,-0.2495,-0.0283,0.2212,0.179322,37.177,-424.23737,-424.227295,-424.226351,-424.272023,9
58535,CC(C)C1(N)COC1=O,2.8507,73.93,-0.2421,0.0072,0.2494,0.170272,35.781,-440.308548,-440.29892,-440.297975,-440.342824,9
58536,CC(C)C1(O)CCC1=O,1.8971,77.95,-0.2345,-0.0292,0.2053,0.179591,37.617,-424.23899,-424.228913,-424.227969,-424.273775,9
58537,CC(C)C1(O)CNC1=O,3.281,75.0,-0.2432,0.0179,0.2611,0.169015,36.868,-440.308519,-440.298473,-440.297528,-440.343244,9
58538,CC(C)C1(O)COC1=N,1.3344,75.18,-0.2649,0.017,0.2819,0.169197,36.248,-440.286,-440.276244,-440.2753,-440.320311,9
58539,CC(C)C1(O)COC1=O,2.9949,70.58,-0.2665,-0.0073,0.2592,0.156976,35.309,-460.188174,-460.178511,-460.177567,-460.222601,9
58540,CC(O)C1(C)CCC1=O,2.0498,78.21,-0.2383,-0.0222,0.2161,0.180138,37.234,-424.242055,-424.232139,-424.231195,-424.27673,9
58541,CC(O)C1(C)CNC1=O,2.3651,74.9,-0.2458,0.0298,0.2755,0.169871,36.291,-440.313322,-440.303638,-440.302694,-440.3474,9
58542,CC(O)C1(C)COC1=N,1.6933,75.36,-0.266,0.0242,0.2902,0.169775,35.852,-440.289843,-440.280304,-440.27936,-440.323835,9
58543,CC(O)C1(C)COC1=O,3.3014,70.4,-0.2692,0.0077,0.2769,0.157575,34.972,-460.193811,-460.184326,-460.183382,-460.227888,9
58544,CC(O)C1(C)NCC1=O,3.7408,75.43,-0.2349,-0.0207,0.2142,0.168153,37.028,-440.277887,-440.267807,-440.266863,-440.31281,9
58545,CC(O)C1(C)OCC1=O,2.2174,72.18,-0.2472,-0.026,0.2212,0.155307,36.203,-460.160858,-460.150834,-460.149889,-460.195685,9
58546,CC(O)C1(N)COC1=N,1.1628,71.93,-0.2482,0.0177,0.266,0.158947,35.418,-456.334249,-456.324842,-456.323898,-456.368088,9
58547,CC(O)C1(N)COC1=O,2.4711,66.97,-0.2456,0.0014,0.247,0.146694,34.574,-476.237593,-476.228228,-476.227284,-476.271552,9
58548,CC(O)C1(O)CCC1=O,0.8053,71.15,-0.2431,-0.0329,0.2102,0.155742,36.612,-460.167296,-460.157306,-460.156362,-460.202216,9
58549,CC(O)C1(O)CNC1=O,2.4505,68.03,-0.2444,0.0107,0.2551,0.14578,35.407,-476.237197,-476.227587,-476.226643,-476.271418,9
58550,CC(O)C1(O)COC1=N,0.5532,68.25,-0.2605,0.0093,0.2698,0.145754,34.938,-476.214559,-476.205098,-476.204153,-476.248645,9
58551,CC(O)C1(O)COC1=O,2.253,63.64,-0.2687,-0.0127,0.256,0.133467,34.079,-496.116551,-496.107164,-496.10622,-496.150677,9
58552,CN(C)C1(C)CNC1=O,2.8282,79.14,-0.2022,0.0359,0.2381,0.181672,36.711,-420.410613,-420.400744,-420.3998,-420.444998,9
58553,CN(C)C1(C)COC1=N,1.7834,79.5,-0.2153,0.0272,0.2425,0.181641,36.203,-420.386957,-420.37727,-420.376325,-420.421212,9
58554,CN(C)C1(C)COC1=O,3.4318,74.59,-0.2191,0.0098,0.2289,0.169712,35.168,-440.291254,-440.281715,-440.280771,-440.325445,9
58555,CC(C)C1(C)CCC1C,0.0912,94.94,-0.2718,0.0747,0.3466,0.250778,42.167,-353.560713,-353.549913,-353.548969,-353.59537,9
58556,CC(C)C1(C)CCC1O,1.3916,88.2,-0.2526,0.0737,0.3264,0.227079,41.034,-389.487962,-389.477299,-389.476354,-389.522716,9
58557,CC(C)C1(C)COC1C,1.7034,87.96,-0.2377,0.0759,0.3136,0.227361,40.238,-389.48088,-389.470434,-389.46949,-389.515363,9
58558,CC(C)C1(C)OCC1C,1.6728,88.14,-0.2378,0.076,0.3138,0.226717,40.66,-389.490146,-389.479377,-389.478433,-389.5255,9
58559,CC(C)C1(C)OCC1O,2.3254,81.39,-0.2414,0.0626,0.304,0.20286,39.64,-425.416073,-425.405405,-425.404461,-425.451402,9
58560,CC(C)C1(O)CCC1C,1.2342,88.01,-0.2514,0.0662,0.3176,0.22692,41.098,-389.492143,-389.481523,-389.480579,-389.526711,9
58561,CC(C)C1(O)CCC1O,2.7926,81.44,-0.2534,0.0688,0.3222,0.203247,40.039,-425.4186,-425.408081,-425.407137,-425.453278,9
58562,CC(C)C1(O)COC1C,0.7073,81.2,-0.2463,0.067,0.3134,0.20318,39.308,-425.412232,-425.401864,-425.40092,-425.446815,9
58563,CC(O)C1(C)CCC1C,1.3695,87.9,-0.252,0.0681,0.3201,0.227037,41.103,-389.489227,-389.478528,-389.477584,-389.524043,9
58564,CC(O)C1(C)CCC1O,1.9989,81.16,-0.2464,0.0718,0.3182,0.203493,39.88,-425.413288,-425.402844,-425.4019,-425.447892,9
58565,CC(O)C1(C)COC1C,2.3983,81.3,-0.2386,0.0623,0.3008,0.20313,39.357,-425.414404,-425.403787,-425.402842,-425.450209,9
58566,CC(O)C1(C)OCC1C,0.9543,80.96,-0.2354,0.0695,0.305,0.203091,39.556,-425.417845,-425.407217,-425.406272,-425.453164,9
58567,CC(O)C1(C)OCC1O,2.3452,73.78,-0.2436,0.0553,0.2989,0.180083,37.724,-461.346557,-461.336553,-461.335609,-461.38099,9
58568,CC(O)C1(O)CCC1C,2.0401,81.17,-0.2514,0.0608,0.3122,0.203861,39.441,-425.422975,-425.41278,-425.411836,-425.457267,9
58569,CC(O)C1(O)CCC1O,3.4384,73.73,-0.2479,0.053,0.301,0.180918,37.527,-461.352986,-461.343336,-461.342392,-461.38685,9
58570,CC(O)C1(O)COC1C,2.2926,74.11,-0.2473,0.046,0.2933,0.179689,37.865,-461.344669,-461.334505,-461.333561,-461.379742,9
58571,CC(C)C1(C)CCC=C1,0.1207,93.3,-0.2346,0.0275,0.2621,0.2287,39.025,-352.378417,-352.368402,-352.367458,-352.412873,9
58572,CC(C)C1(C)COC=N1,1.3262,81.84,-0.2464,0.0245,0.2708,0.193729,36.293,-404.375146,-404.365555,-404.364611,-404.409359,9
58573,CC(C)C1(C)OCC=C1,1.3473,87.21,-0.2288,0.0181,0.2468,0.204051,37.836,-388.306,-388.296054,-388.29511,-388.340546,9
58574,CC(C)C1(O)CCC=C1,1.5861,86.91,-0.2474,0.0148,0.2622,0.205017,37.979,-388.311085,-388.301262,-388.300317,-388.345252,9
58575,CC(O)C1(C)CCC=C1,1.3731,86.46,-0.2407,0.0172,0.2579,0.205281,37.717,-388.30971,-388.300051,-388.299106,-388.343536,9
58576,CC(O)C1(C)COC=N1,1.1546,74.67,-0.253,0.0157,0.2687,0.170717,34.663,-440.306277,-440.29716,-440.296216,-440.339862,9
58577,CC(O)C1(C)OCC=C1,0.7568,79.89,-0.2265,0.0191,0.2456,0.180513,36.681,-424.233517,-424.223812,-424.222868,-424.267718,9
58578,CC(O)C1(O)CCC=C1,2.2641,79.35,-0.2477,0.0065,0.2542,0.181636,36.586,-424.239662,-424.230234,-424.22929,-424.273329,9
58579,CC(C)C1(CCCC1)C,0.0907,94.46,-0.2934,0.0701,0.3635,0.252767,40.526,-353.584762,-353.574339,-353.573395,-353.619628,9
58580,CC(C)C1(C)CCCO1,1.3026,87.77,-0.241,0.0752,0.3162,0.228662,38.932,-389.513571,-389.503532,-389.502588,-389.547974,9
58581,CC(C)C1(C)CCOC1,1.5041,87.43,-0.2445,0.0728,0.3174,0.228808,38.803,-389.505806,-389.495645,-389.494701,-389.540725,9
58582,CC(C)C1(C)COCO1,1.2291,80.58,-0.2524,0.0774,0.3298,0.204794,37.236,-425.437509,-425.427639,-425.426694,-425.471942,9
58583,CC(C)C1(OCCO1)C,0.9129,80.94,-0.246,0.0801,0.3261,0.204333,37.575,-425.444416,-425.434468,-425.433524,-425.478905,9
58584,CC(C)C1(CCCC1)O,1.5143,87.77,-0.2542,0.0601,0.3142,0.228603,39.588,-389.516943,-389.506704,-389.50576,-389.551728,9
58585,CC(C)C1(O)CCOC1,1.3761,80.42,-0.2463,0.0728,0.3191,0.205427,37.411,-425.435673,-425.425866,-425.424922,-425.470477,9
58586,CC(O)C1(C)CCCC1,1.3658,87.18,-0.2581,0.0659,0.3239,0.229092,39.416,-389.512134,-389.501885,-389.500941,-389.547211,9
58587,CC(O)C1(C)CCCO1,1.6256,80.77,-0.2471,0.0747,0.3218,0.205378,37.447,-425.4456,-425.43593,-425.434986,-425.479713,9
58588,CC(O)C1(C)CCOC1,2.1867,80.31,-0.2535,0.0728,0.3263,0.205922,37.082,-425.436069,-425.426482,-425.425538,-425.470058,9
58589,CC(O)C1(C)COCO1,2.0368,73.61,-0.26,0.0769,0.3369,0.181489,35.801,-461.367898,-461.358408,-461.357464,-461.401982,9
58590,CC(O)C1(C)OCCO1,2.5154,73.72,-0.2456,0.0766,0.3222,0.18103,36.124,-461.372749,-461.363168,-461.362224,-461.406901,9
58591,CC(O)C1(O)CCCC1,2.1677,80.63,-0.253,0.0595,0.3125,0.205784,37.641,-425.447718,-425.438092,-425.437148,-425.481987,9
58592,CC(O)C1(O)CCOC1,1.4954,73.65,-0.2424,0.0691,0.3115,0.181753,36.344,-461.364561,-461.354983,-461.354039,-461.398741,9
58593,CC(C)C1(CC1)CC#C,0.6855,90.97,-0.2556,0.0555,0.3111,0.203145,39.828,-351.117649,-351.107174,-351.10623,-351.152793,9
58594,CC(C)C1(CC#C)CO1,1.2522,83.08,-0.2565,0.0461,0.3026,0.179121,38.134,-387.041942,-387.031726,-387.030782,-387.077224,9
58595,CC(C)C1(CC1)CC#N,3.8433,85.51,-0.2876,0.0326,0.3203,0.193018,37.626,-367.224589,-367.214545,-367.213601,-367.259743,9
58596,CC(C)C1(CC#N)CN1,3.593,81.83,-0.2589,0.0328,0.2917,0.181759,36.712,-383.267285,-383.257372,-383.256428,-383.302459,9
58597,CC(C)C1(CC#N)CO1,2.3499,78.36,-0.2818,0.0258,0.3076,0.169084,35.905,-403.15079,-403.140987,-403.140043,-403.186093,9
58598,CC(O)C1(CC#C)CC1,1.2548,83.89,-0.2563,0.0514,0.3077,0.179606,38.58,-387.044043,-387.033828,-387.032884,-387.079131,9
58599,CC(O)C1(CC#C)CN1,2.1534,80.16,-0.2447,0.0537,0.2984,0.168406,37.673,-403.084326,-403.074291,-403.073347,-403.119213,9
58600,CC(O)C1(CC#C)CO1,1.3046,76.01,-0.2636,0.0413,0.3049,0.156237,36.358,-422.972418,-422.962736,-422.961792,-423.007098,9
58601,CC(O)C1(CC#N)CC1,3.3914,78.9,-0.2711,0.0322,0.3033,0.16936,36.473,-403.153027,-403.143174,-403.14223,-403.187957,9
58602,CC(O)C1(CC#N)CN1,5.397,75.14,-0.2619,0.0346,0.2965,0.158191,35.529,-419.193192,-419.183505,-419.182561,-419.228142,9
58603,CC(O)C1(CC#N)CO1,2.7754,71.24,-0.2789,0.0206,0.2995,0.145732,34.421,-439.079349,-439.069957,-439.069013,-439.114063,9
58604,CN(C)C1(CC1)CC#N,4.2649,82.72,-0.2142,0.0369,0.2511,0.180955,36.844,-383.254259,-383.244194,-383.24325,-383.289605,9
58605,CC(C)C1(CC1)C(=O)C,2.7865,85.69,-0.2394,-0.0082,0.2312,0.203408,39.11,-388.308191,-388.297859,-388.296915,-388.343209,9
58606,CC(C)C1(CC1)C(=O)N,3.2814,81.9,-0.239,0.0284,0.2674,0.192718,38.877,-404.379394,-404.369,-404.368056,-404.415102,9
58607,CC(C)C1(CN1)C(C)=O,2.438,82.08,-0.2346,-0.0117,0.223,0.191803,38.389,-404.351025,-404.34066,-404.339716,-404.386298,9
58608,CC(C)C1(CN1)C(N)=O,2.7444,78.39,-0.2353,0.0303,0.2656,0.182027,37.555,-420.42697,-420.417031,-420.416086,-420.461602,9
58609,CC(C)C1(CO1)C(C)=O,1.5917,78.46,-0.2443,-0.022,0.2223,0.17889,37.723,-424.234467,-424.224121,-424.223176,-424.269846,9
58610,CC(C)C1(CO1)C(N)=O,2.0512,74.7,-0.2447,0.0193,0.2639,0.169119,36.977,-440.309617,-440.299694,-440.29875,-440.344324,9
58611,CC([NH3+])C1(CC1)C([O-])=O,6.0381,74.93,-0.2499,0.0286,0.2784,0.171157,35.086,-440.317664,-440.308515,-440.307571,-440.351278,9
58612,CC([NH3+])C1(CN1)C([O-])=O,1.4233,75.98,-0.2225,0.0295,0.2519,0.150749,42.892,-456.349645,-456.33541,-456.334466,-456.394931,9
58613,CC([NH3+])C1(CO1)C([O-])=O,13.6173,70.22,-0.185,-0.0167,0.1684,0.146336,33.859,-476.169378,-476.160297,-476.159353,-476.203216,9
58614,CC(O)C1(CC1)C(C)=O,2.1676,78.81,-0.2422,-0.0115,0.2307,0.179645,38.036,-424.236122,-424.225922,-424.224978,-424.27104,9
58615,CC(O)C1(CC1)C(N)=O,2.7253,75.25,-0.2455,0.0265,0.2719,0.169534,37.484,-440.307786,-440.297887,-440.296943,-440.342381,9
58616,CC(O)C1(CN1)C(C)=O,3.0792,75.21,-0.2473,-0.0293,0.2181,0.168804,36.64,-440.281551,-440.271703,-440.270759,-440.316138,9
58617,CC(O)C1(CN1)C(N)=O,2.0896,71.54,-0.2369,0.0277,0.2646,0.158719,36.276,-456.356944,-456.347258,-456.346314,-456.391203,9
58618,CC(O)C1(CO1)C(C)=O,2.002,71.33,-0.2507,-0.0292,0.2215,0.155629,36.257,-460.163047,-460.153088,-460.152144,-460.197971,9
58619,CC(O)C1(CO1)C(N)=O,3.0036,67.61,-0.2516,0.012,0.2636,0.145787,35.571,-476.23798,-476.228421,-476.227476,-476.272231,9
58620,C[NH+](C)C1(CC1)C([O-])=O,5.1553,75.02,-0.2347,0.0222,0.2569,0.169777,35.273,-440.297489,-440.287982,-440.287038,-440.332757,9
58621,CC(C)C1(CC1)C(C)C,0.2326,94.92,-0.2597,0.0784,0.3381,0.25049,42.85,-353.554388,-353.543396,-353.542452,-353.58946100000003,9
58622,CC(C)C1(CC1)C(C)O,1.4379,87.93,-0.2623,0.0668,0.3291,0.226651,41.795,-389.483051,-389.472142,-389.471198,-389.518514,9
58623,CC(C)C1(CO1)C(C)C,1.6289,87.75,-0.2562,0.0778,0.334,0.226362,41.262,-389.484948,-389.474032,-389.473088,-389.520441,9
58624,CC(C)C1(CO1)C(C)O,1.7629,80.69,-0.2592,0.0816,0.3407,0.20305,39.847,-425.41357,-425.402968,-425.402024,-425.448924,9
58625,CC(O)C1(CC1)C(C)O,0.6317,81.02,-0.2619,0.0672,0.3291,0.203293,40.528,-425.411868,-425.401283,-425.400339,-425.446835,9
58626,CC(O)C1(CN1)C(C)O,2.9189,77.44,-0.2472,0.0636,0.3108,0.192726,39.109,-441.455857,-441.445587,-441.444643,-441.490698,9
58627,CC(O)C1(CO1)C(C)O,1.4667,73.69,-0.2596,0.0694,0.329,0.180097,38.115,-461.341048,-461.331026,-461.330082,-461.375664,9
58628,CC(C)C1(CC1)C2CC2,0.1217,91.76,-0.2507,0.0868,0.3375,0.228312,39.149,-352.336389,-352.326362,-352.325418,-352.370915,9
58629,CC(C)C1(CC1)C1OC1,1.6828,85.0,-0.2591,0.0823,0.3413,0.204214,37.464,-388.259245,-388.249329,-388.248385,-388.294351,9
58630,CC(C)C1(CC1)N2CC2,0.8522,88.76,-0.2193,0.0852,0.3045,0.216305,38.275,-368.366851,-368.357058,-368.356114,-368.401191,9
58631,CC(C)C1(CN1)C1CN1,2.7062,84.77,-0.2319,0.0686,0.3005,0.20618,37.092,-384.420032,-384.410321,-384.409377,-384.454568,9
58632,CC(C)C1(CN1)C1CO1,2.3044,81.52,-0.2399,0.0715,0.3115,0.193253,36.396,-404.300197,-404.290541,-404.289597,-404.334822,9
58633,CC(C)C1(CO1)C1CC1,1.7133,84.59,-0.2551,0.0814,0.3365,0.20422,37.52,-388.26178,-388.25193,-388.250986,-388.296592,9
58634,CC(C)C1(CO1)C1CN1,2.0953,81.15,-0.2427,0.0817,0.3243,0.193178,36.489,-404.304679,-404.294939,-404.293995,-404.339475,9
58635,CC(C)C1(CO1)C1CO1,2.4275,77.89,-0.2559,0.0829,0.3388,0.180202,35.773,-424.184677,-424.174971,-424.174027,-424.220083,9
58636,CC(O)C1(CC1)C1CC1,1.3279,84.75,-0.2533,0.0744,0.3277,0.204532,38.073,-388.261002,-388.251131,-388.250186,-388.29586,9
58637,CC(O)C1(CC1)C1CN1,2.548,81.53,-0.2339,0.068,0.3019,0.193278,37.064,-404.300235,-404.29051,-404.289565,-404.334974,9
58638,CC(O)C1(CC1)C1CO1,1.3497,77.6,-0.2625,0.0716,0.334,0.180686,36.241,-424.18686,-424.17724,-424.176296,-424.221487,9
58639,CC(O)C1(CC1)N1CC1,0.9947,82.02,-0.2216,0.0717,0.2933,0.192563,37.201,-404.297205,-404.287539,-404.286595,-404.331423,9
58640,CC(O)C1(CN1)C1CC1,2.551,81.5,-0.2336,0.0654,0.299,0.193682,36.915,-404.308951,-404.299315,-404.298371,-404.343196,9
58641,CC(O)C1(CN1)C1CN1,3.4196,77.86,-0.2347,0.0622,0.2969,0.182594,35.935,-420.346286,-420.3368,-420.335856,-420.380609,9
58642,CC(O)C1(CN1)C1CO1,1.6434,74.58,-0.2487,0.0708,0.3195,0.170278,34.6,-440.228568,-440.219431,-440.218487,-440.262813,9
58643,CC(O)C1(CO1)C1CC1,3.1882,77.44,-0.2516,0.0687,0.3202,0.180402,36.482,-424.186553,-424.176799,-424.175855,-424.221565,9
58644,CC(O)C1(CO1)C1CN1,1.2127,73.88,-0.2491,0.0693,0.3184,0.170206,34.817,-440.233725,-440.224557,-440.223613,-440.267535,9
58645,CC(O)C1(CO1)C1CO1,2.1313,70.72,-0.2624,0.0756,0.338,0.157111,34.16,-460.113774,-460.104611,-460.103667,-460.147857,9
58646,CC(C)C1(CC1C)C#C,0.8528,92.48,-0.2363,0.0561,0.2924,0.202567,40.71,-351.123233,-351.112466,-351.111522,-351.158251,9
58647,CC(C)C1(CC1C)C#N,4.2395,86.89,-0.2764,0.0384,0.3148,0.192515,38.456,-367.232507,-367.222129,-367.221184,-367.267357,9
58648,CC(C)C1(CC1O)C#C,1.7361,85.18,-0.24,0.0493,0.2893,0.178887,39.486,-387.0463,-387.035806,-387.034862,-387.081114,9
58649,CC(C)C1(CC1O)C#N,4.5346,79.75,-0.278,0.0318,0.3098,0.168781,37.258,-403.154814,-403.144702,-403.143758,-403.189443,9
58650,CC(C)C1(CN1C)C#C,1.4686,89.34,-0.2286,0.044,0.2726,0.190694,39.708,-367.151967,-367.141412,-367.140468,-367.186733,9
58651,CC(C)C1(CN1C)C#N,4.7884,83.76,-0.2506,0.0252,0.2758,0.180437,37.621,-383.260043,-383.249799,-383.248855,-383.29475,9
58652,CC(C)C1(NC1C)C#C,1.0427,89.22,-0.2358,0.0383,0.2741,0.191235,39.845,-367.167856,-367.157201,-367.156257,-367.202936,9
58653,CC(C)C1(NC1C)C#N,3.1175,83.77,-0.2659,0.0186,0.2845,0.180964,37.719,-383.275264,-383.264935,-383.263991,-383.310288,9
58654,CC(C)C1(OC1C)C#C,1.7531,85.23,-0.2571,0.0276,0.2847,0.178166,39.211,-387.049481,-387.038842,-387.037898,-387.084759,9
58655,CC(C)C1(OC1C)C#N,4.1842,79.86,-0.2915,0.0076,0.2991,0.167929,37.119,-403.155588,-403.145294,-403.14435,-403.190758,9
58656,CC(N)C1(CN1C)C#N,4.6129,80.48,-0.2481,0.0235,0.2716,0.169612,37.127,-399.30458,-399.294431,-399.293487,-399.339247,9
58657,CC(N)C1(NC1C)C#N,2.6401,80.39,-0.2473,0.0154,0.2627,0.170168,37.218,-399.318682,-399.308446,-399.307502,-399.353765,9
58658,CC(N)C1(OC1C)C#N,3.8219,76.46,-0.254,0.0059,0.2599,0.157119,36.65,-419.198586,-419.188386,-419.187441,-419.233744,9
58659,CC(O)C1(CC1C)C#C,1.2217,85.56,-0.2452,0.0434,0.2886,0.179116,39.358,-387.050476,-387.039959,-387.039015,-387.085533,9
58660,CC(O)C1(CC1C)C#N,3.3639,80.01,-0.2768,0.0264,0.3032,0.169013,37.172,-403.15859,-403.148445,-403.1475,-403.19347,9
58661,CC(O)C1(CC1N)C#N,3.3943,76.77,-0.2428,0.024,0.2668,0.158163,36.756,-419.202331,-419.192326,-419.191382,-419.23714,9
58662,CC(O)C1(CC1O)C#C,1.8929,77.96,-0.2435,0.0354,0.2789,0.156266,37.435,-422.976166,-422.966332,-422.965388,-423.010362,9
58663,CC(O)C1(CC1O)C#N,2.0596,72.67,-0.2761,0.0175,0.2935,0.146072,35.247,-439.083698,-439.07424,-439.073296,-439.117712,9
58664,CC(O)C1(CN1C)C#C,1.3018,82.41,-0.2349,0.0349,0.2698,0.167289,38.325,-403.079396,-403.069112,-403.068168,-403.114105,9
58665,CC(O)C1(CN1C)C#N,3.905,76.88,-0.2549,0.0171,0.272,0.156947,36.311,-419.186278,-419.176291,-419.175346,-419.220929,9
58666,CC(O)C1(NC1C)C#C,1.8792,82.34,-0.2411,0.028,0.2691,0.167721,38.566,-403.093872,-403.083442,-403.082497,-403.128964,9
58667,CC(O)C1(NC1C)C#N,2.2355,76.89,-0.2681,0.0097,0.2778,0.157399,36.464,-419.20023,-419.190138,-419.189194,-419.235298,9
58668,CC(O)C1(OC1C)C#C,0.9838,78.4,-0.2597,0.0185,0.2781,0.154744,37.87,-422.974918,-422.964579,-422.963635,-423.009989,9
58669,CC(O)C1(OC1C)C#N,2.9509,73.03,-0.2833,0.0003,0.2835,0.144426,35.847,-439.07993,-439.06992,-439.068976,-439.114844,9
58670,CC1CC1(C#N)N(C)C,3.4844,83.94,-0.2341,0.0323,0.2665,0.180619,37.577,-383.265624,-383.255349,-383.254404,-383.300372,9
58671,CN(C)C1(CC1N)C#N,4.2242,80.6,-0.2306,0.0302,0.2608,0.17021,36.899,-399.306837,-399.296888,-399.295944,-399.341075,9
58672,CN(C)C1(CC1O)C#N,3.355,76.87,-0.2486,0.0214,0.2701,0.15773,35.714,-419.187524,-419.17791,-419.176966,-419.221527,9
58673,CC(C)C1(CC1C)C=O,3.0294,86.99,-0.2435,-0.0146,0.2289,0.203258,39.154,-388.304723,-388.29424,-388.293296,-388.339517,9
58674,CC(C)C1(CC1O)C=O,2.5521,79.42,-0.2465,-0.0227,0.2238,0.179208,38.126,-424.226656,-424.216259,-424.215315,-424.261656,9
58675,CC(C)C1(CN1C)C=O,3.0015,83.51,-0.2368,-0.0228,0.214,0.191219,38.372,-404.334471,-404.324082,-404.323138,-404.369214,9
58676,CC(C)C1(NC1C)C=O,2.3259,83.48,-0.254,-0.0323,0.2217,0.191815,38.326,-404.349101,-404.33863,-404.337686,-404.38421,9
58677,CC(C)C1(OC1C)C=O,2.5511,79.75,-0.2518,-0.035,0.2168,0.178798,37.812,-424.229847,-424.219465,-424.218521,-424.264821,9
58678,CC(O)C1(CC1C)C=O,3.2436,80.15,-0.2537,-0.027,0.2267,0.180167,37.394,-424.234576,-424.224541,-424.223596,-424.269151,9
58679,CC(O)C1(CC1O)C=O,1.9055,72.75,-0.2587,-0.0328,0.2259,0.157027,35.673,-460.158846,-460.149338,-460.148393,-460.192826,9
58680,CC(O)C1(CN1C)C=O,2.933,76.52,-0.2441,-0.0353,0.2088,0.168174,36.613,-440.263588,-440.253645,-440.252701,-440.29814,9
58681,CC(O)C1(NC1C)C=O,2.8853,77.49,-0.2546,-0.0403,0.2144,0.168772,36.521,-440.277134,-440.26726,-440.266316,-440.311619,9
58682,CC(O)C1(OC1C)C=O,2.0989,73.02,-0.2565,-0.0479,0.2086,0.155688,36.059,-460.158038,-460.148133,-460.147189,-460.19267,9
58683,CN(C)C1(CC1O)C=O,1.6354,76.92,-0.2202,-0.0228,0.1974,0.168366,36.429,-440.261024,-440.251258,-440.250313,-440.29507,9
58684,CC(C)C1(CC1)NC=O,3.3299,82.45,-0.2457,0.0301,0.2758,0.192803,37.818,-404.367393,-404.357271,-404.356327,-404.402464,9
58685,CC(C)C1(CC1)OC=O,3.9506,79.87,-0.2711,0.0032,0.2743,0.179483,37.047,-424.23793,-424.227783,-424.226839,-424.273112,9
58686,CC(C)C1(CC1)CC=O,2.6314,85.84,-0.2506,-0.0253,0.2253,0.203088,38.578,-388.29299,-388.282488,-388.281544,-388.329092,9
58687,CC(C)C1(CC=O)CO1,2.7954,78.84,-0.247,-0.0245,0.2225,0.179078,36.956,-424.219215,-424.209,-424.208056,-424.255025,9
58688,CC(O)C1(CC1)NC=O,4.6367,75.65,-0.2458,0.0266,0.2723,0.169082,36.702,-440.294826,-440.284892,-440.283948,-440.329805,9
58689,CC(O)C1(CC1)OC=N,2.2936,77.3,-0.2549,0.0208,0.2757,0.168455,36.653,-440.265355,-440.255423,-440.254479,-440.30031,9
58690,CC(O)C1(CC1)OC=O,3.5179,72.45,-0.2725,0.0023,0.2748,0.156191,35.686,-460.168209,-460.158453,-460.157509,-460.202899,9
58691,CC(O)C1(CC=O)CC1,2.6138,78.74,-0.2484,-0.0244,0.224,0.179612,37.356,-424.221651,-424.211461,-424.210517,-424.257364,9
58692,CC(O)C1(CC=O)CN1,4.2509,75.27,-0.2392,-0.0198,0.2194,0.168277,36.507,-440.26197,-440.251862,-440.250918,-440.297973,9
58693,CC(O)C1(CC=O)CO1,1.4992,71.85,-0.2528,-0.0305,0.2223,0.15591,35.358,-460.148619,-460.138884,-460.13794,-460.183795,9
58694,CC(C)C1(CCC1)C#C,0.5846,91.06,-0.2529,0.0542,0.3071,0.20379,39.001,-351.122046,-351.111879,-351.110935,-351.156475,9
58695,CC(C)C1(CCC1)C#N,4.0201,85.69,-0.2994,0.0339,0.3332,0.193565,36.921,-367.230705,-367.220827,-367.219882,-367.26524,9
58696,CC(C)C1(CCN1)C#N,4.7367,82.15,-0.2439,0.0228,0.2666,0.182118,36.309,-383.269244,-383.25949,-383.258546,-383.303526,9
58697,CC(C)C1(CCO1)C#C,1.6276,84.12,-0.2516,0.0275,0.2791,0.179842,37.306,-387.042811,-387.03282,-387.031876,-387.077677,9
58698,CC(C)C1(CCO1)C#N,4.1328,78.75,-0.2748,0.0087,0.2834,0.169574,35.273,-403.150017,-403.140356,-403.139411,-403.184687,9
58699,CC(C)C1(COC1)C#C,1.5426,83.65,-0.2511,0.0411,0.2922,0.180141,37.102,-387.03963,-387.029688,-387.028744,-387.07418,9
58700,CC(C)C1(COC1)C#N,3.1129,78.41,-0.2683,0.0215,0.2897,0.169892,35.005,-403.147198,-403.13759,-403.136646,-403.181651,9
58701,CC(N)C1(CCN1)C#N,5.0385,78.86,-0.2379,0.0216,0.2596,0.171438,35.848,-399.312461,-399.302891,-399.301947,-399.346464,9
58702,CC(O)C1(CCC1)C#C,1.2629,84.28,-0.2545,0.0427,0.2971,0.18039,37.676,-387.049763,-387.039912,-387.038968,-387.083977,9
58703,CC(O)C1(CCC1)C#N,3.2325,78.79,-0.2785,0.0259,0.3044,0.170086,35.623,-403.15831,-403.148736,-403.147792,-403.192566,9
58704,CC(O)C1(CCN1)C#N,4.2264,75.34,-0.2445,0.0154,0.2599,0.158503,35.205,-419.194456,-419.184965,-419.184021,-419.228431,9
58705,CC(O)C1(CCO1)C#C,1.2501,77.16,-0.2564,0.0186,0.2751,0.15676,35.705,-422.973912,-422.964406,-422.963462,-423.008045,9
58706,CC(O)C1(CCO1)C#N,3.0805,71.93,-0.2794,-0.0008,0.2786,0.14641,33.734,-439.079766,-439.070571,-439.069626,-439.11377,9
58707,CC(O)C1(CNC1)C#N,2.5084,75.39,-0.2449,0.0212,0.2661,0.159057,34.662,-419.195511,-419.186141,-419.185197,-419.229486,9
58708,CC(O)C1(COC1)C#C,2.209,76.75,-0.2531,0.0315,0.2847,0.156587,35.81,-422.967272,-422.957606,-422.956662,-423.001631,9
58709,CC(O)C1(COC1)C#N,2.1715,71.54,-0.2699,0.0132,0.2831,0.14637,33.718,-439.073759,-439.064439,-439.063495,-439.107977,9
58710,CN(C)C1(CCC1)C#N,3.3992,82.9,-0.2321,0.0309,0.2629,0.182077,35.906,-383.262233,-383.25261,-383.251666,-383.29625,9
58711,CN(C)C1(CNC1)C#N,2.1129,78.98,-0.2329,0.0239,0.2568,0.170718,35.188,-399.295863,-399.286204,-399.28526,-399.330271,9
58712,CN(C)C1(COC1)C#C,2.0534,80.74,-0.2258,0.0366,0.2624,0.168512,36.089,-403.068853,-403.059098,-403.058154,-403.103194,9
58713,CN(C)C1(COC1)C#N,3.1222,75.64,-0.2447,0.0182,0.2629,0.15813,34.131,-419.176101,-419.166626,-419.165682,-419.210405,9
58714,CC(C)C1(CCC1)C=O,2.6046,85.46,-0.2444,-0.0196,0.2248,0.20382,37.735,-388.29884,-388.288663,-388.287719,-388.334051,9
58715,CC(C)C1(CCO1)C=O,1.9781,78.16,-0.2398,-0.0302,0.2096,0.179774,36.229,-424.223635,-424.213614,-424.21267,-424.258947,9
58716,CC(C)C1(COC1)C=O,3.0819,78.11,-0.2537,-0.0314,0.2223,0.179828,35.978,-424.215392,-424.205326,-424.204381,-424.251026,9
58717,CC(O)C1(CCC1)C=O,2.933,78.6,-0.2534,-0.0353,0.218,0.181073,35.919,-424.229203,-424.21968,-424.218736,-424.263253,9
58718,CC(O)C1(CCO1)C=O,1.8501,71.44,-0.2468,-0.036,0.2109,0.156497,34.663,-460.152481,-460.142857,-460.141913,-460.187597,9
58719,CC(O)C1(COC1)C=O,2.7966,71.28,-0.2545,-0.0355,0.219,0.156322,34.819,-460.14117,-460.131277,-460.130333,-460.176695,9
58720,CN(C)C1(COC1)C=O,1.0284,75.17,-0.2096,-0.0316,0.1779,0.16864,34.969,-440.245807,-440.23615,-440.235206,-440.280064,9
58721,CC(C)C12C3C4C(C13)N24,1.6779,81.03,-0.2114,0.07,0.2814,0.169892,32.294,-365.897012,-365.888745,-365.8878,-365.929804,9
58722,CC(C)C12C3C4C1N4C23,2.1024,80.74,-0.2089,0.0694,0.2783,0.169889,32.214,-365.893327,-365.885068,-365.884123,-365.926186,9
58723,CC(C)C12C3C4C3C1C24,0.2152,84.82,-0.2173,0.078,0.2953,0.181449,33.24,-349.849977,-349.841627,-349.840683,-349.882776,9
58724,CC(C)C12C3C4C3N1C24,1.7229,80.79,-0.2104,0.0686,0.279,0.169986,32.258,-365.896442,-365.888217,-365.887273,-365.929143,9
58725,CC(O)C12C3C4C(C13)N24,2.0985,73.8,-0.2199,0.0583,0.2782,0.146525,30.923,-401.821914,-401.813946,-401.813001,-401.854622,9
58726,CC(O)C12C3C4C1N4C23,0.8471,73.63,-0.2157,0.0547,0.2703,0.146357,31.034,-401.81701,-401.808946,-401.808002,-401.849814,9
58727,CC(O)C12C3C4C3C1C24,1.412,77.74,-0.2223,0.0662,0.2885,0.157973,31.987,-385.774702,-385.766616,-385.765672,-385.807327,9
58728,CC(O)C12C3C4C3N1C24,1.9548,73.55,-0.2197,0.0604,0.2801,0.1468,30.765,-401.822379,-401.814534,-401.81359,-401.854828,9
58729,CC(C)C12C3CC1CC23,0.4728,88.96,-0.2334,0.0831,0.3166,0.206466,34.539,-351.115719,-351.107023,-351.106079,-351.148915,9
58730,CC(C)C12C3CC1CN23,1.6716,85.08,-0.2303,0.0792,0.3095,0.194674,33.76,-367.157127,-367.148507,-367.147563,-367.190329,9
58731,CC(C)C12C3CC1OC23,1.9385,81.27,-0.2245,0.0808,0.3054,0.18202,33.262,-387.029206,-387.020649,-387.019705,-387.062498,9
58732,CC(O)C12C3CC1CC23,1.2986,81.86,-0.239,0.0715,0.3105,0.18292,33.352,-387.040452,-387.031975,-387.03103,-387.073519,9
58733,CC(O)C12C3CC1CN23,2.2043,77.99,-0.2365,0.0629,0.2994,0.171115,32.597,-403.080317,-403.071893,-403.070949,-403.113467,9
58734,CC(O)C12C3CC1OC23,2.3789,74.13,-0.2282,0.0647,0.2928,0.158605,31.999,-422.952923,-422.944646,-422.943702,-422.985943,9
58735,CC(O)C12C3CN1CC23,1.5099,78.15,-0.2264,0.067,0.2935,0.171226,32.544,-403.06951,-403.061153,-403.060208,-403.102481,9
58736,CN(C)C12C3CC1OC23,2.0107,79.05,-0.2129,0.0835,0.2964,0.170412,32.421,-403.061513,-403.053111,-403.052167,-403.094411,9
58737,CC(C)C12CC(C)(C1)C2,0.0565,93.74,-0.2796,0.0846,0.3642,0.228128,38.559,-352.328969,-352.31912,-352.318176,-352.36322,9
58738,CC(C)C12CC(C)(C1)O2,1.5898,86.51,-0.2273,0.087,0.3143,0.203448,37.716,-388.248484,-388.238688,-388.237744,-388.282718,9
58739,CC(C)C12CC(O)(C1)C2,1.391,85.93,-0.2549,0.0796,0.3345,0.20471,37.335,-388.255706,-388.246185,-388.245241,-388.289629,9
58740,CC(O)C12CC(C)(C1)C2,1.5395,86.57,-0.2553,0.074,0.3293,0.204623,37.386,-388.253872,-388.24425,-388.243306,-388.287957,9
58741,CC(O)C12CC(C)(C1)O2,2.3039,79.34,-0.2392,0.0807,0.3199,0.180219,36.274,-424.174291,-424.164892,-424.163948,-424.208056,9
58742,CC(O)C12CC(O)(C1)C2,1.228,78.88,-0.2592,0.0703,0.3295,0.181225,36.135,-424.180607,-424.171328,-424.170384,-424.214329,9
58743,CC(C)C12CC(C1)C2=O,2.845,82.48,-0.2347,0.0151,0.2498,0.181932,34.426,-387.071057,-387.06204,-387.061096,-387.104861,9
58744,CC(C)C12CC(N1)C2=O,3.4104,79.4,-0.2451,0.0009,0.246,0.169849,33.999,-403.09996,-403.09095,-403.090006,-403.133812,9
58745,CC(C)C12CC(O1)C2=O,2.6699,75.95,-0.251,-0.0082,0.2429,0.156879,33.595,-422.98073,-422.971727,-422.970782,-423.014584,9
58746,CC(O)C12CC(C1)C2=O,2.7419,75.36,-0.2438,0.0071,0.251,0.158507,33.047,-422.996226,-422.987508,-422.986563,-423.029957,9
58747,CC(O)C12CC(N1)C2=O,2.2633,72.25,-0.2477,-0.0042,0.2436,0.146441,32.702,-439.024221,-439.015488,-439.014544,-439.057911,9
58748,CC(O)C12CC(O1)C2=O,1.6368,68.83,-0.2556,-0.0158,0.2397,0.133456,32.263,-458.905043,-458.896359,-458.895415,-458.938591,9
58749,CN(C)C12CC(C1)C2=O,2.3101,79.64,-0.1996,0.0137,0.2133,0.170281,33.563,-403.101631,-403.092704,-403.09176,-403.135415,9
58750,CC(C)C12CC(C1)C2C,0.2354,92.88,-0.2754,0.0819,0.3573,0.228703,38.065,-352.32111,-352.311392,-352.310448,-352.355293,9
58751,CC(C)C12CC(C1)C2O,1.3964,85.35,-0.2468,0.0727,0.3196,0.205033,36.945,-388.249009,-388.23952,-388.238576,-388.283054,9
58752,CC(C)C12CC(O1)C2C,1.6848,85.62,-0.2314,0.0822,0.3136,0.203869,37.178,-388.240709,-388.231035,-388.230091,-388.274901,9
58753,CC(C)C12CC(O1)C2O,1.6536,78.3,-0.2482,0.0799,0.328,0.180932,35.316,-424.170363,-424.161223,-424.160278,-424.204173,9
58754,CC(C)C12CN(C1)C2C,1.9331,88.93,-0.2194,0.0726,0.292,0.217022,37.34,-368.346433,-368.336751,-368.335806,-368.380786,9
58755,CC(O)C12CC(C1)C2C,1.2689,85.85,-0.2552,0.0732,0.3284,0.20508,36.94,-388.246365,-388.236823,-388.235878,-388.280537,9
58756,CC(O)C12CC(C1)C2O,0.0981,78.98,-0.2552,0.0745,0.3296,0.181512,35.73,-424.173991,-424.164694,-424.16375,-424.207913,9
58757,CC(O)C12CC(O1)C2C,2.0381,78.51,-0.2426,0.075,0.3177,0.180834,35.637,-424.164984,-424.155809,-424.154865,-424.198561,9
58758,CC(O)C12CC(O1)C2O,1.0617,71.16,-0.2564,0.0632,0.3196,0.157716,33.907,-460.095227,-460.086498,-460.085554,-460.128482,9
58759,CC(O)C12CN(C1)C2C,2.9294,82.34,-0.2197,0.0651,0.2848,0.19344,36.143,-404.270541,-404.261077,-404.260133,-404.304801,9
58760,CC(C)C12CC(C1)C=C2,0.2209,89.48,-0.2209,0.0176,0.2385,0.206204,35.197,-351.131343,-351.122637,-351.121693,-351.164262,9
58761,CC(C)C12CC(O1)C=C2,1.5783,81.87,-0.232,0.0034,0.2354,0.181929,33.93,-387.051531,-387.04301,-387.042065,-387.084376,9
58762,CC(O)C12CC(C1)C=C2,1.3896,82.28,-0.2278,0.01,0.2378,0.182668,34.064,-387.056238,-387.047715,-387.046771,-387.089084,9
58763,CC(O)C12CC(O1)C=C2,2.0903,74.64,-0.2423,-0.0051,0.2372,0.158772,32.396,-422.97895,-422.970848,-422.969904,-423.011356,9
58764,CC(C)C12CC(C1)CC2,0.1006,91.66,-0.2807,0.0792,0.3599,0.230602,36.361,-352.361698,-352.352699,-352.351755,-352.394945,9
58765,CC(C)C12CC(C1)CO2,1.4154,84.94,-0.2337,0.0803,0.314,0.206368,34.975,-388.283053,-388.274274,-388.273329,-388.316138,9
58766,CC(C)C12CC(C1)OC2,1.8338,84.3,-0.2339,0.0718,0.3058,0.206357,34.985,-388.277738,-388.268936,-388.267992,-388.310957,9
58767,CC(C)C12CC(CC1)O2,1.4863,84.39,-0.2398,0.0808,0.3206,0.206404,35.137,-388.286768,-388.277901,-388.276957,-388.320004,9
58768,CC(O)C12CC(C1)CC2,1.4375,84.52,-0.2563,0.0708,0.3271,0.207087,35.189,-388.287236,-388.278442,-388.277498,-388.320419,9
58769,CC(O)C12CC(C1)CO2,2.3555,77.73,-0.2459,0.0784,0.3243,0.183179,33.512,-424.209819,-424.201428,-424.200483,-424.242523,9
58770,CC(O)C12CC(C1)OC2,2.9103,77.6,-0.2323,0.0642,0.2965,0.182826,33.76,-424.202887,-424.194319,-424.193375,-424.235975,9
58771,CC(O)C12CC(CC1)O2,1.5421,77.26,-0.245,0.0684,0.3135,0.182853,33.953,-424.210584,-424.201936,-424.200992,-424.243752,9
58772,CC(C)C12CC1(C)CC2,0.3029,93.04,-0.2354,0.0795,0.3148,0.227827,39.269,-352.346577,-352.336412,-352.335468,-352.381112,9
58773,CC(C)C12CC1(C)CO2,1.6664,85.93,-0.2246,0.0781,0.3027,0.203701,37.813,-388.265466,-388.255474,-388.254529,-388.299978,9
58774,CC(C)C12CC1(C)OC2,1.8094,85.68,-0.2231,0.0748,0.2979,0.203615,37.837,-388.263914,-388.253937,-388.252993,-388.29858,9
58775,CC(C)C12CC1(O)CC2,1.0538,85.81,-0.2385,0.08,0.3185,0.204284,38.076,-388.270051,-388.26016,-388.259216,-388.304411,9
58776,CC(C)C12CC1(O)CO2,1.9811,78.89,-0.2264,0.0719,0.2983,0.180114,36.613,-424.186931,-424.177253,-424.176309,-424.221197,9
58777,CC(C)C12CCC1(C)O2,1.7162,86.05,-0.2363,0.0849,0.3211,0.203656,37.948,-388.276394,-388.266482,-388.265538,-388.310696,9
58778,CC(O)C12CC1(C)CC2,1.1569,86.05,-0.2396,0.0709,0.3105,0.204171,38.145,-388.272477,-388.262456,-388.261512,-388.307118,9
58779,CC(O)C12CC1(C)CO2,1.829,78.81,-0.2365,0.0722,0.3087,0.180346,36.414,-424.192278,-424.182605,-424.181661,-424.22661,9
58780,CC(O)C12CC1(C)OC2,2.982,79.08,-0.2224,0.0682,0.2906,0.180127,36.57,-424.189673,-424.179937,-424.178993,-424.224144,9
58781,CC(O)C12CC1(O)CC2,1.6842,79.29,-0.2397,0.0757,0.3154,0.180678,36.881,-424.1951,-424.185438,-424.184494,-424.229229,9
58782,CC(O)C12CC1(O)CO2,0.469,71.45,-0.2329,0.0625,0.2954,0.157,34.991,-460.11371,-460.104464,-460.10352,-460.147725,9
58783,CC(O)C12CCC1(C)N2,1.2968,82.73,-0.2139,0.0636,0.2774,0.193033,37.347,-404.314691,-404.304894,-404.30395,-404.348911,9
58784,CC(O)C12CCC1(C)O2,1.8048,78.93,-0.2478,0.0843,0.3321,0.180419,36.406,-424.205567,-424.19606,-424.195116,-424.239386,9
58785,CC(C)C12CC(=O)C1N2,2.6988,80.06,-0.2403,-0.0187,0.2216,0.169841,34.348,-403.135007,-403.125913,-403.124968,-403.168963,9
58786,CC(C)C12CC(=O)C1O2,3.3669,76.09,-0.2422,-0.0256,0.2165,0.156681,33.926,-423.011775,-423.002701,-423.001756,-423.045755,9
58787,CC(C)C12CC1C(=N)O2,3.1334,81.31,-0.2563,0.0232,0.2795,0.169826,34.409,-403.133087,-403.124063,-403.123119,-403.166803,9
58788,CC(C)C12CC1C(=O)C2,3.613,83.65,-0.2368,-0.004,0.2328,0.181234,35.201,-387.093515,-387.084329,-387.083385,-387.127518,9
58789,CC(C)C12CC1C(=O)N2,4.0409,79.71,-0.2424,0.0123,0.2548,0.170289,34.387,-403.153271,-403.144313,-403.143369,-403.186876,9
58790,CC(C)C12CC1C(=O)O2,4.4798,75.78,-0.2713,0.0052,0.2765,0.157811,33.373,-423.036939,-423.028077,-423.027132,-423.070581,9
58791,CC(C)C12CN1C(=O)C2,4.1507,79.41,-0.2447,-0.0072,0.2375,0.169529,34.416,-403.141795,-403.132717,-403.131773,-403.175615,9
58792,CC(O)C12CC(=O)C1N2,3.84,73.32,-0.2395,-0.018,0.2215,0.146166,33.197,-439.059344,-439.050444,-439.0495,-439.093152,9
58793,CC(O)C12CC(=O)C1O2,2.4816,69.06,-0.2482,-0.0313,0.2169,0.133213,32.622,-458.935937,-458.927137,-458.926193,-458.969842,9
58794,CC(O)C12CC1C(=N)O2,3.2178,74.21,-0.2589,0.0188,0.2777,0.146225,33.225,-439.056567,-439.04778,-439.046835,-439.090104,9
58795,CC(O)C12CC1C(=O)C2,4.0556,76.64,-0.239,-0.0069,0.2321,0.157656,34.021,-423.019079,-423.010106,-423.009162,-423.052861,9
58796,CC(O)C12CC1C(=O)N2,4.4205,72.71,-0.2455,0.0083,0.2538,0.146688,33.212,-439.077932,-439.069184,-439.06824,-439.111364,9
58797,CC(O)C12CC1C(=O)O2,4.2951,68.78,-0.2741,0.0009,0.2751,0.134202,32.199,-458.960419,-458.951785,-458.950841,-458.993878,9
58798,CC(O)C12CN1C(=O)C2,3.6171,71.85,-0.2515,-0.013,0.2385,0.146397,32.853,-439.067993,-439.059368,-439.058424,-439.101361,9
58799,CC(C)C12CC(C)C1O2,1.7394,85.73,-0.2432,0.0828,0.3259,0.203785,37.544,-388.271171,-388.261268,-388.260324,-388.305781,9
58800,CC(C)C12CC(O)C1N2,2.5488,82.07,-0.2449,0.0694,0.3142,0.193358,36.699,-404.31397,-404.304315,-404.30337,-404.34836,9
58801,CC(C)C12CC(O)C1O2,2.2546,78.09,-0.2464,0.0775,0.3239,0.180708,35.871,-424.1974,-424.187963,-424.187019,-424.231642,9
58802,CC(C)C12CC1C(C)C2,0.3405,92.98,-0.2415,0.084,0.3256,0.228117,38.916,-352.342541,-352.3325,-352.331555,-352.377039,9
58803,CC(C)C12CC1C(C)O2,1.4263,86.03,-0.2273,0.0869,0.3142,0.203903,37.546,-388.266222,-388.256408,-388.255464,-388.30057,9
58804,CC(C)C12CC1C(O)C2,1.495,85.76,-0.2443,0.0775,0.3219,0.204633,37.641,-388.268254,-388.258471,-388.257526,-388.302602,9
58805,CC(O)C12CC(C)C1N2,2.2418,82.21,-0.2468,0.0695,0.3163,0.193201,36.912,-404.312764,-404.303031,-404.302087,-404.347138,9
58806,CC(O)C12CC(C)C1O2,1.4521,78.62,-0.248,0.0676,0.3156,0.180194,36.404,-424.194778,-424.185077,-424.184133,-424.229221,9
58807,CC(O)C12CC(O)C1N2,3.1055,75.01,-0.2469,0.0652,0.3121,0.169733,35.601,-440.238432,-440.228953,-440.228009,-440.272689,9
58808,CC(O)C12CC(O)C1O2,1.7471,71.06,-0.2508,0.0637,0.3144,0.157071,34.751,-460.120727,-460.111484,-460.11054,-460.154834,9
58809,CC(O)C12CC1C(C)C2,1.2066,85.89,-0.2438,0.074,0.3177,0.20462,37.723,-388.268633,-388.258822,-388.257878,-388.302956,9
58810,CC(O)C12CC1C(C)O2,0.9825,78.89,-0.2314,0.0736,0.305,0.180478,36.287,-424.190734,-424.181196,-424.180252,-424.224838,9
58811,CC(O)C12CC1C(O)C2,1.8629,78.75,-0.2458,0.0706,0.3163,0.181149,36.428,-424.194296,-424.184764,-424.18382,-424.228422,9
58812,CC(O)C12CN1C(C)C2,1.6088,81.76,-0.2329,0.0776,0.3105,0.193461,36.528,-404.31064,-404.301194,-404.30025,-404.344603,9
58813,CC(C)C12CC1C1CC21,0.4187,88.61,-0.2034,0.0828,0.2863,0.205262,35.936,-351.091216,-351.08227,-351.081326,-351.124443,9
58814,CC(C)C12CC1C1CN21,1.24,85.47,-0.2163,0.0744,0.2907,0.193621,35.032,-367.132872,-367.124072,-367.123128,-367.16597,9
58815,CC(C)C12CC1C1NC21,1.6925,85.26,-0.2027,0.079,0.2816,0.193706,35.152,-367.131347,-367.122529,-367.121585,-367.16453,9
58816,CC(C)C12CC1C1OC21,1.9847,81.13,-0.2257,0.0656,0.2913,0.180953,34.41,-387.016484,-387.007744,-387.0068,-387.049704,9
58817,CC(C)C12CC1N1CC21,1.6411,85.08,-0.2168,0.0699,0.2866,0.193582,34.989,-367.129884,-367.121047,-367.120103,-367.163172,9
58818,CC(C)C12CN1C1CC21,1.4617,84.86,-0.2159,0.0737,0.2896,0.193404,35.167,-367.132708,-367.123803,-367.122859,-367.166053,9
58819,CC(C)C12NC1C1NC21,2.9827,82.0,-0.1965,0.0677,0.2642,0.181795,34.539,-383.163458,-383.154697,-383.153753,-383.196689,9
58820,CC(C)C12NC1C1OC21,3.5189,77.85,-0.2162,0.059,0.2752,0.169172,33.726,-403.048387,-403.039736,-403.038792,-403.081568,9
58821,CC(C)C12OC1C1CC21,1.8222,81.23,-0.2258,0.0668,0.2925,0.180875,34.536,-387.022198,-387.01338,-387.012436,-387.055569,9
58822,CC(C)C12OC1C1NC21,3.2071,78.03,-0.2186,0.0593,0.2779,0.169072,33.851,-403.051544,-403.042818,-403.041874,-403.084873,9
58823,CC(C)C12OC1C1OC21,3.1882,74.14,-0.247,0.0452,0.2923,0.156405,33.027,-422.935456,-422.926833,-422.925889,-422.968749,9
58824,CC(O)C12CC1C1CC21,1.2145,81.48,-0.2065,0.0741,0.2805,0.18179,34.711,-387.017134,-387.008417,-387.007472,-387.050219,9
58825,CC(O)C12CC1C1CN21,1.6659,78.24,-0.2192,0.0695,0.2887,0.170053,33.869,-403.058299,-403.049697,-403.048753,-403.091314,9
58826,CC(O)C12CC1C1NC21,1.4097,78.16,-0.2062,0.0708,0.277,0.170223,33.923,-403.056986,-403.048401,-403.047457,-403.09002,9
58827,CC(O)C12CC1C1OC21,0.9882,74.07,-0.229,0.0619,0.291,0.157477,33.179,-422.941732,-422.93323,-422.932286,-422.974767,9
58828,CC(O)C12CC1N1CC21,2.614,77.99,-0.2196,0.0668,0.2864,0.170103,33.773,-403.055138,-403.046534,-403.04559,-403.088252,9
58829,CC(O)C12CN1C1CC21,2.0956,77.66,-0.2231,0.0554,0.2784,0.169918,33.973,-403.055996,-403.047299,-403.046355,-403.089333,9
58830,CC(O)C12NC1C1CC21,1.8716,78.14,-0.2081,0.0664,0.2744,0.170313,33.85,-403.058816,-403.050332,-403.049388,-403.091679,9
58831,CC(O)C12NC1C1NC21,2.3932,74.87,-0.1977,0.0605,0.2582,0.158152,33.429,-419.089158,-419.080454,-419.07951,-419.122586,9
58832,CC(O)C12NC1C1OC21,4.0001,71.05,-0.2144,0.056,0.2703,0.145634,32.493,-438.974726,-438.966281,-438.965337,-439.007701,9
58833,CC(O)C12OC1C1CC21,3.0333,74.12,-0.2326,0.0496,0.2822,0.157286,33.368,-422.944552,-422.935945,-422.935,-422.977762,9
58834,CC(O)C12OC1C1NC21,4.3656,70.96,-0.2254,0.043,0.2684,0.145383,32.729,-438.973437,-438.964901,-438.963956,-439.006655,9
58835,CC(O)C12OC1C1OC21,2.119,67.02,-0.2563,0.0368,0.2931,0.133268,31.467,-458.861181,-458.853023,-458.852079,-458.893877,9
58836,CC(C)C12CC1C=CC2,0.2832,89.77,-0.222,0.0251,0.2471,0.206071,35.779,-351.162041,-351.15304,-351.152096,-351.195465,9
58837,CC(C)C12CC1N=CO2,1.8726,77.94,-0.2407,0.0185,0.2592,0.170953,33.062,-403.154426,-403.145866,-403.144922,-403.187543,9
58838,CC(C)C12CC=CC1N2,1.4467,85.81,-0.2237,0.0094,0.2331,0.194884,34.905,-367.207724,-367.198865,-367.197921,-367.240909,9
58839,CC(C)C12CC=CC1O2,1.7527,82.01,-0.2408,0.0047,0.2455,0.181793,34.397,-387.090063,-387.081221,-387.080277,-387.123365,9
58840,CC(O)C12CC1C=CC2,1.4179,82.79,-0.2245,0.0226,0.2471,0.182585,34.552,-387.08981,-387.081079,-387.080135,-387.122818,9
58841,CC(O)C12CC1N=CO2,2.4867,70.99,-0.2432,0.0147,0.2579,0.147319,31.919,-439.079338,-439.070963,-439.070019,-439.11235,9
58842,CC(O)C12CC=CC1N2,2.2055,78.86,-0.2272,0.0072,0.2344,0.171108,33.867,-403.132736,-403.123953,-403.123009,-403.166131,9
58843,CC(O)C12CC=CC1O2,1.55,75.4,-0.2407,0.0062,0.2469,0.158131,33.238,-423.014955,-423.006296,-423.005352,-423.048198,9
58844,CC(C)C12CC1CC2=O,2.9823,83.19,-0.2362,-0.0054,0.2308,0.181276,35.202,-387.094231,-387.084953,-387.084008,-387.128374,9
58845,CC(C)C12CC1NC2=O,3.4177,79.22,-0.2414,0.0114,0.2528,0.170461,34.287,-403.151799,-403.142798,-403.141854,-403.185523,9
58846,CC(C)C12CC1OC2=N,2.4651,79.95,-0.2572,0.0221,0.2793,0.169946,34.3,-403.12865,-403.119654,-403.11871,-403.162326,9
58847,CC(C)C12CC1OC2=O,4.1393,74.75,-0.272,0.004,0.276,0.157912,33.272,-423.032144,-423.023279,-423.022335,-423.065853,9
58848,CC(C)C12CN1CC2=O,1.9705,79.85,-0.2427,-0.0202,0.2225,0.169633,34.281,-403.131736,-403.122628,-403.121684,-403.165651,9
58849,CC(C)C12NC1CC2=O,3.5628,79.55,-0.2331,-0.0135,0.2196,0.169565,34.604,-403.129087,-403.119885,-403.118941,-403.163183,9
58850,CC(C)C12OC1CC2=O,2.6456,75.81,-0.2406,-0.0253,0.2153,0.156752,33.908,-423.013188,-423.004036,-423.003092,-423.047294,9
58851,CC(O)C12CC1CC2=O,2.4139,76.27,-0.2397,-0.0098,0.2299,0.157787,33.956,-423.020066,-423.011063,-423.010119,-423.053892,9
58852,CC(O)C12CC1NC2=O,2.9437,72.26,-0.2451,0.0075,0.2527,0.146858,33.132,-439.077601,-439.068819,-439.067875,-439.11108,9
58853,CC(O)C12CC1OC2=N,1.94,72.99,-0.2602,0.0182,0.2784,0.146357,33.12,-439.054366,-439.045584,-439.04464,-439.087913,9
58854,CC(O)C12CC1OC2=O,3.571,67.84,-0.2746,-0.0004,0.2742,0.134388,32.052,-458.957349,-458.948729,-458.947785,-458.990833,9
58855,CC(O)C12CN1CC2=O,2.0628,72.52,-0.2531,-0.031,0.2221,0.146333,32.748,-439.056444,-439.047728,-439.046783,-439.090004,9
58856,CC(O)C12NC1CC2=O,3.2256,72.82,-0.234,-0.0145,0.2195,0.14608,33.343,-439.05642,-439.047438,-439.046494,-439.09024,9
58857,CC(O)C12OC1CC2=O,1.7757,68.76,-0.2493,-0.0342,0.2151,0.133473,32.448,-458.938786,-458.930055,-458.929111,-458.972314,9
58858,CN(C)C12CC1CC2=O,3.1674,80.63,-0.2056,-0.0084,0.1972,0.169469,34.307,-403.120589,-403.111496,-403.110552,-403.154463,9
58859,CN(C)C12CC1NC2=O,3.6745,76.78,-0.2104,0.0098,0.2202,0.158687,33.398,-419.178053,-419.169233,-419.168289,-419.211444,9
58860,CN(C)C12CC1OC2=N,2.6857,77.44,-0.2129,0.0211,0.2341,0.158047,33.459,-419.154312,-419.145458,-419.144513,-419.187888,9
58861,CN(C)C12CC1OC2=O,4.4272,72.21,-0.2213,0.0032,0.2244,0.14601,32.446,-439.057758,-439.049012,-439.048068,-439.091507,9
58862,CC(C)C12CC1CC2C,0.3587,92.37,-0.2413,0.0794,0.3206,0.228191,38.891,-352.341674,-352.331658,-352.330714,-352.376218,9
58863,CC(C)C12CC1CC2O,1.3656,85.59,-0.2441,0.0741,0.3182,0.204647,37.655,-388.268662,-388.258874,-388.25793,-388.30299,9
58864,CC(C)C12CC1OC2C,1.8072,85.01,-0.2265,0.0737,0.3002,0.203929,37.476,-388.260686,-388.250887,-388.249942,-388.295133,9
58865,CC(C)C12CN1CC2O,1.7856,82.01,-0.2299,0.0625,0.2923,0.193062,36.789,-404.307525,-404.297829,-404.296884,-404.341861,9
58866,CC(C)C12NC1CC2O,2.6659,81.58,-0.2311,0.0651,0.2962,0.193775,36.402,-404.313207,-404.303774,-404.30283,-404.34722,9
58867,CC(C)C12OC1CC2C,1.7277,85.16,-0.2438,0.0775,0.3213,0.203867,37.512,-388.270599,-388.260725,-388.25978,-388.305165,9
58868,CC(C)C12OC1CC2O,1.8612,77.9,-0.2457,0.075,0.3207,0.1808,35.853,-424.198407,-424.188962,-424.188017,-424.232516,9
58869,CC(O)C12CC1CC2C,1.2599,85.3,-0.2437,0.0713,0.315,0.204661,37.699,-388.268065,-388.258279,-388.257335,-388.30238,9
58870,CC(O)C12CC1CC2O,1.3751,78.51,-0.2457,0.0698,0.3154,0.181116,36.466,-424.194774,-424.185199,-424.184255,-424.228956,9
58871,CC(O)C12CC1OC2C,2.273,77.98,-0.2301,0.0676,0.2977,0.180408,36.276,-424.186168,-424.176605,-424.175661,-424.220389,9
58872,CC(O)C12CN1CC2C,1.6724,81.32,-0.2357,0.0814,0.317,0.193649,36.37,-404.309289,-404.29986,-404.298916,-404.343276,9
58873,CC(O)C12CN1CC2O,2.3998,74.57,-0.2344,0.054,0.2883,0.169629,35.423,-440.232433,-440.223023,-440.222078,-440.266665,9
58874,CC(O)C12NC1CC2C,2.4992,82.15,-0.2162,0.0638,0.28,0.193272,36.929,-404.310472,-404.300798,-404.299854,-404.34459,9
58875,CC(O)C12NC1CC2O,2.6755,74.8,-0.23,0.0621,0.2921,0.170353,35.139,-440.24029,-440.231088,-440.230144,-440.274017,9
58876,CC(O)C12OC1CC2C,1.8694,77.99,-0.2567,0.0748,0.3316,0.180843,35.885,-424.197799,-424.18844,-424.187495,-424.231579,9
58877,CC(O)C12OC1CC2O,1.0929,70.75,-0.2547,0.0683,0.3229,0.157639,34.338,-460.124544,-460.115537,-460.114593,-460.158122,9
58878,CC(C)C12CC1CC=C2,0.2211,90.41,-0.2229,0.0257,0.2486,0.206082,35.812,-351.162392,-351.153362,-351.152418,-351.195841,9
58879,CC(C)C12CC1OC=N2,1.2721,78.05,-0.2425,0.0175,0.2601,0.170907,33.084,-403.153003,-403.144452,-403.143508,-403.186117,9
58880,CC(C)C12NC1CC=C2,1.6579,86.75,-0.2254,0.0201,0.2455,0.194739,35.002,-367.202991,-367.194116,-367.193171,-367.236241,9
58881,CC(C)C12OC1CC=C2,1.6923,82.9,-0.2415,0.0065,0.248,0.181952,34.319,-387.09029,-387.081495,-387.080551,-387.123477,9
58882,CC(O)C12CC1CC=C2,1.2295,83.41,-0.226,0.0207,0.2467,0.182645,34.568,-387.089645,-387.080898,-387.079954,-387.12274,9
58883,CC(O)C12CC1OC=N2,1.2433,71.02,-0.243,0.0133,0.2563,0.147334,31.94,-439.079576,-439.071197,-439.070252,-439.112545,9
58884,CC(O)C12CN1CC=C2,2.0464,79.46,-0.2203,0.0084,0.2287,0.170641,33.81,-403.12637,-403.117601,-403.116657,-403.159862,9
58885,CC(O)C12NC1CC=C2,2.3848,79.99,-0.2233,0.0183,0.2416,0.171251,33.765,-403.131569,-403.12293,-403.121985,-403.164533,9
58886,CC(O)C12OC1CC=C2,1.9962,75.82,-0.251,-0.0036,0.2474,0.158788,32.699,-423.018883,-423.010546,-423.009602,-423.051587,9
58887,CC(C)C12CC1CCC2,0.2195,91.81,-0.2528,0.0818,0.3346,0.230256,37.214,-352.371447,-352.362086,-352.361142,-352.405347,9
58888,CC(C)C12CC1CCO2,1.199,84.93,-0.2245,0.0826,0.3071,0.205917,35.875,-388.291595,-388.282402,-388.281458,-388.325294,9
58889,CC(C)C12CC1COC2,1.6603,84.8,-0.2466,0.081,0.3277,0.206287,35.534,-388.291296,-388.282159,-388.281214,-388.325055,9
58890,CC(C)C12CC1OCC2,1.4882,84.35,-0.2235,0.0806,0.3041,0.206015,35.805,-388.286818,-388.277634,-388.276689,-388.320584,9
58891,CC(C)C12CC1OCO2,1.0611,77.49,-0.2266,0.0829,0.3096,0.181623,34.449,-424.209307,-424.200309,-424.199365,-424.24288,9
58892,CC(C)C12CCCC1O2,1.7163,84.5,-0.2505,0.0836,0.3341,0.206009,35.82,-388.304811,-388.295577,-388.294633,-388.338611,9
58893,CC(C)C12COCC1N2,1.2512,81.06,-0.2434,0.08,0.3234,0.195012,34.67,-404.337268,-404.328226,-404.327281,-404.370957,9
58894,CC(C)C12COCC1O2,2.4572,77.69,-0.2506,0.0759,0.3265,0.181724,34.234,-424.218442,-424.209342,-424.208398,-424.252408,9
58895,CC(O)C12CC1CCC2,1.328,84.81,-0.2547,0.0715,0.3262,0.206808,35.966,-388.299489,-388.290437,-388.289492,-388.332825,9
58896,CC(O)C12CC1CCO2,1.1756,77.85,-0.228,0.0721,0.3001,0.182302,34.757,-424.218198,-424.2092,-424.208256,-424.251635,9
58897,CC(O)C12CC1COC2,1.3871,77.84,-0.2484,0.0678,0.3162,0.182764,34.309,-424.218521,-424.209672,-424.208727,-424.251826,9
58898,CC(O)C12CC1OCC2,2.5269,77.46,-0.2258,0.0678,0.2936,0.182453,34.603,-424.214434,-424.205514,-424.204569,-424.247811,9
58899,CC(O)C12CC1OCO2,1.7865,70.53,-0.2296,0.0679,0.2976,0.157963,33.344,-460.135299,-460.126462,-460.125517,-460.168751,9
58900,CC(O)C12CCCC1N2,2.2962,80.98,-0.2378,0.0717,0.3095,0.195278,35.297,-404.343641,-404.334537,-404.333593,-404.377322,9
58901,CC(O)C12CCCC1O2,1.4896,77.42,-0.2504,0.0698,0.3202,0.182342,34.72,-424.229264,-424.220197,-424.219253,-424.263002,9
58902,CC(O)C12CN1CCC2,2.1787,80.82,-0.229,0.071,0.3,0.194984,35.233,-404.33588,-404.326814,-404.325869,-404.369525,9
58903,CC(O)C12COCC1N2,1.096,74.02,-0.2447,0.0644,0.3091,0.171328,33.581,-440.26184,-440.252949,-440.252004,-440.2955,9
58904,CC(O)C12COCC1O2,2.3373,70.6,-0.2557,0.0718,0.3276,0.158434,32.813,-460.144448,-460.135722,-460.134778,-460.178156,9
58905,CC(C)C12CC3C(C1)C23,0.3126,88.24,-0.2415,0.0794,0.3208,0.206176,34.771,-351.114501,-351.105883,-351.104939,-351.147401,9
58906,CC(C)C12CC3C(C1)N23,1.5401,84.58,-0.2385,0.0744,0.3129,0.194901,33.749,-367.167538,-367.159046,-367.158102,-367.200355,9
58907,CC(C)C12CC3C(O1)C23,1.5348,80.9,-0.2262,0.0771,0.3034,0.181751,33.512,-387.032817,-387.024363,-387.023418,-387.065635,9
58908,CC(C)C12CC3C1N3C2,1.9635,84.21,-0.2306,0.0692,0.2998,0.194478,33.87,-367.152816,-367.144289,-367.143345,-367.185732,9
58909,CC(O)C12CC3C(C1)C23,1.1768,81.16,-0.2465,0.0694,0.316,0.182513,33.642,-387.040436,-387.031989,-387.031045,-387.073237,9
58910,CC(O)C12CC3C(C1)N23,1.748,77.45,-0.2438,0.0588,0.3025,0.171287,32.595,-403.091336,-403.083023,-403.082079,-403.124193,9
58911,CC(O)C12CC3C(O1)C23,2.2193,73.75,-0.235,0.0644,0.2994,0.158411,32.105,-422.958459,-422.950318,-422.949374,-422.991091,9
58912,CC(O)C12CC3C1N3C2,2.0458,77.18,-0.2339,0.0612,0.2952,0.170869,32.729,-403.078084,-403.069731,-403.068787,-403.110915,9
58913,CC(C)C12CC3C1CC23,0.2549,89.57,-0.2768,0.0881,0.3649,0.205885,34.474,-351.088836,-351.080249,-351.079305,-351.121832,9
58914,CC(C)C12CC3C1CN23,1.6191,86.0,-0.2249,0.0843,0.3092,0.194252,33.726,-367.121824,-367.113357,-367.112413,-367.154765,9
58915,CC(C)C12CC3C1OC23,1.8214,81.67,-0.2275,0.0783,0.3057,0.181478,33.312,-387.00379,-386.995311,-386.994367,-387.036859,9
58916,CC(C)C12CN3C1CC23,2.0204,85.52,-0.2238,0.0775,0.3013,0.194111,33.787,-367.120906,-367.112375,-367.111431,-367.153932,9
58917,CC(C)C12NC3C1NC23,1.2334,82.11,-0.2211,0.0659,0.287,0.182992,33.11,-383.160111,-383.151691,-383.150747,-383.193209,9
58918,CC(C)C12NC3C1OC23,1.4529,77.93,-0.2341,0.0572,0.2913,0.169908,32.664,-403.037848,-403.02946,-403.028516,-403.070956,9
58919,CC(C)C12OC3C1CC23,1.633,81.72,-0.2274,0.0746,0.302,0.181547,33.352,-387.007646,-386.999185,-386.998241,-387.040566,9
58920,CC(C)C12OC3C1NC23,1.0116,78.3,-0.234,0.0589,0.2928,0.169765,32.77,-403.040264,-403.031809,-403.030865,-403.073405,9
58921,CC(C)C12OC3C1OC23,0.5738,74.28,-0.2415,0.0516,0.293,0.156638,32.306,-422.916919,-422.908506,-422.907561,-422.950048,9
58922,CC(O)C12CC3C1CC23,1.3438,82.48,-0.2542,0.0729,0.327,0.18246,33.226,-387.015048,-387.006712,-387.005768,-387.047863,9
58923,CC(O)C12CC3C1OC23,2.8774,74.53,-0.2442,0.0618,0.306,0.158325,31.692,-422.931476,-422.9234,-422.922456,-422.964238,9
58924,CC(O)C12CN3C1CC23,1.7706,78.49,-0.2234,0.0634,0.2868,0.170604,32.592,-403.046382,-403.03807,-403.037126,-403.079277,9
58925,CC(O)C12NC3C1NC23,2.8223,75.17,-0.2357,0.0512,0.2869,0.159817,31.443,-419.087644,-419.079664,-419.07872,-419.120254,9
58926,CC(O)C12NC3C1OC23,2.0309,70.89,-0.2466,0.0406,0.2872,0.146612,31.192,-438.963107,-438.955079,-438.954135,-438.995755,9
58927,CC(O)C12OC3C1CC23,1.5657,74.71,-0.2331,0.058,0.2912,0.157979,32.141,-422.931517,-422.923286,-422.922342,-422.964371,9
58928,CC(O)C12OC3C1NC23,2.7435,71.39,-0.2482,0.0419,0.29,0.14651,31.202,-438.965131,-438.957072,-438.956128,-438.997963,9
58929,CC(O)C12OC3C1OC23,1.4146,67.18,-0.2547,0.0318,0.2865,0.133048,31.075,-458.839653,-458.831413,-458.830469,-458.873146,9
58930,CN(C)C12CC3C1OC23,1.7408,79.21,-0.206,0.0791,0.2851,0.169806,32.487,-403.037374,-403.028988,-403.028044,-403.070322,9
58931,CC(C)C12CC3CC1C23,0.2897,88.85,-0.2386,0.0876,0.3262,0.206173,34.7,-351.114929,-351.106232,-351.105288,-351.148045,9
58932,CC(C)C12CC3CC1N23,1.5578,85.07,-0.2359,0.0855,0.3215,0.195046,33.636,-367.165464,-367.156963,-367.156019,-367.198545,9
58933,CC(C)C12CC3CN1C23,1.5088,85.25,-0.2317,0.0846,0.3164,0.194473,33.847,-367.155916,-367.147326,-367.146382,-367.189004,9
58934,CC(C)C12CC3OC1C23,1.8503,81.11,-0.2241,0.0794,0.3034,0.181813,33.368,-387.027774,-387.019273,-387.018329,-387.060829,9
58935,CC(C)C12CN3CC1C23,1.8489,84.9,-0.2188,0.0789,0.2976,0.194505,33.848,-367.141849,-367.133254,-367.13231,-367.174985,9
58936,CC(C)C12OC3CC1C23,1.5381,81.59,-0.2255,0.0833,0.3088,0.181793,33.418,-387.033177,-387.024628,-387.023684,-387.06627,9
58937,CC(O)C12CC3CC1C23,1.2646,81.67,-0.2437,0.0751,0.3188,0.182634,33.528,-387.039923,-387.031427,-387.030483,-387.072961,9
58938,CC(O)C12CC3CC1N23,2.26,77.92,-0.2441,0.0757,0.3198,0.171962,32.011,-403.094228,-403.086211,-403.085267,-403.126595,9
58939,CC(O)C12CC3CN1C23,2.1312,77.98,-0.2367,0.0718,0.3084,0.170914,32.677,-403.07989,-403.07151,-403.070566,-403.112892,9
58940,CC(O)C12CC3OC1C23,0.9395,74.06,-0.23,0.0699,0.2999,0.158235,32.207,-422.952431,-422.944113,-422.943169,-422.985474,9
58941,CC(O)C12CN3CC1C23,1.912,77.8,-0.2247,0.0668,0.2915,0.170876,32.723,-403.066242,-403.057816,-403.056872,-403.09934,9
58942,CC(O)C12OC3CC1C23,2.0477,74.33,-0.2372,0.0741,0.3113,0.15855,32.011,-422.95868,-422.950485,-422.94954,-422.991445,9
58943,CC(C)C12CCC1C2C,0.2168,92.63,-0.2397,0.0795,0.3192,0.228337,38.866,-352.341188,-352.331113,-352.330168,-352.375723,9
58944,CC(C)C12CCC1C2O,1.2799,85.4,-0.2389,0.0755,0.3145,0.204763,37.615,-388.266795,-388.256979,-388.256035,-388.301149,9
58945,CC(C)C12COC1C2C,1.8296,85.22,-0.2275,0.0716,0.2991,0.20422,37.289,-388.256537,-388.24665,-388.245706,-388.29122,9
58946,CC(C)C12COC1C2O,1.8696,77.6,-0.2323,0.0577,0.2901,0.18098,35.706,-424.180638,-424.171217,-424.170273,-424.214785,9
58947,CC(C)C12OCC1C2C,1.4378,85.59,-0.2282,0.073,0.3012,0.204226,37.348,-388.26236,-388.252486,-388.251542,-388.296778,9
58948,CC(C)C12OCC1C2O,1.7388,77.86,-0.232,0.059,0.2909,0.180941,35.79,-424.186543,-424.177112,-424.176168,-424.220548,9
58949,CC(O)C12CCC1C2C,1.4162,86.0,-0.2409,0.0734,0.3144,0.204845,37.623,-388.267415,-388.257596,-388.256651,-388.301685,9
58950,CC(O)C12CCC1C2O,0.9975,78.33,-0.2426,0.0672,0.3097,0.181168,36.483,-424.192187,-424.182554,-424.181609,-424.226427,9
58951,CC(O)C12CCC1N2C,0.9789,82.68,-0.231,0.0735,0.3045,0.1927,36.907,-404.302849,-404.293114,-404.292169,-404.337161,9
58952,CC(O)C12CCN1C2C,2.2826,82.11,-0.2209,0.0697,0.2906,0.193037,36.895,-404.30635,-404.296608,-404.295663,-404.340611,9
58953,CC(O)C12COC1C2C,2.0952,78.17,-0.2318,0.0602,0.292,0.180567,36.169,-424.181487,-424.171766,-424.170822,-424.216083,9
58954,CC(O)C12COC1C2O,2.516,70.95,-0.2341,0.0594,0.2935,0.157419,34.462,-460.106026,-460.096851,-460.095907,-460.139963,9
58955,CC(O)C12OCC1C2C,1.7459,78.35,-0.2397,0.066,0.3057,0.180889,35.951,-424.188934,-424.179393,-424.178449,-424.223086,9
58956,CC(O)C12OCC1C2O,0.557,70.74,-0.2399,0.0496,0.2896,0.157661,34.393,-460.112102,-460.103007,-460.102063,-460.145815,9
58957,CN(C)C12COC1C2O,1.9592,74.92,-0.211,0.0568,0.2678,0.169331,34.788,-440.212013,-440.202769,-440.201825,-440.245746,9
58958,CC(C)C12CCC1CC2,0.1594,91.52,-0.2555,0.0751,0.3306,0.228966,37.45,-352.341842,-352.332189,-352.331245,-352.376884,9
58959,CC(C)C12CCC1CO2,1.5463,84.64,-0.236,0.0737,0.3097,0.205216,35.859,-388.269618,-388.260283,-388.259339,-388.303615,9
58960,CC(C)C12CCC1OC2,1.8795,84.32,-0.2377,0.064,0.3016,0.205191,35.772,-388.264914,-388.255571,-388.254627,-388.298972,9
58961,CC(C)C12COC1CO2,1.5541,77.6,-0.2435,0.0572,0.3008,0.18142,34.149,-424.189247,-424.180211,-424.179267,-424.222977,9
58962,CC(O)C12CCC1CC2,1.3285,84.56,-0.2513,0.0649,0.3162,0.205239,36.373,-388.268752,-388.259211,-388.258267,-388.304919,9
58963,CC(O)C12CCC1CO2,1.0724,77.63,-0.2369,0.0653,0.3022,0.181509,34.787,-424.195006,-424.185822,-424.184878,-424.22895,9
58964,CC(O)C12CCC1OC2,2.6898,77.81,-0.2373,0.0601,0.2974,0.18166,34.555,-424.191686,-424.182561,-424.181616,-424.225566,9
58965,CC(O)C12CNC1CO2,2.3408,74.47,-0.2195,0.0681,0.2876,0.170309,34.041,-440.232523,-440.223515,-440.222571,-440.266178,9
58966,CC(O)C12COC1CN2,2.0366,74.18,-0.2241,0.0518,0.2759,0.170354,33.929,-440.23183,-440.222846,-440.221902,-440.265512,9
58967,CC(O)C12COC1CO2,1.0983,70.62,-0.2463,0.0516,0.298,0.157708,33.055,-460.113716,-460.104853,-460.103909,-460.147333,9
58968,CC1=C(CCC1)C(C)C,0.1805,96.62,-0.2147,0.0383,0.2531,0.228564,39.148,-352.392297,-352.381839,-352.380895,-352.427791,9
58969,CC1=C(COC1)C(C)C,1.9792,89.57,-0.2187,0.0287,0.2474,0.204362,37.578,-388.309847,-388.299444,-388.2985,-388.345807,9
58970,CC(O)C1=C(C)CCC1,1.4597,89.11,-0.2216,0.0307,0.2522,0.204874,38.044,-388.316883,-388.306616,-388.305672,-388.352218,9
58971,CC(O)C1=C(C)COC1,3.0826,82.5,-0.2195,0.0229,0.2425,0.18067,36.399,-424.234087,-424.223957,-424.223013,-424.269569,9
58972,CC(C)C1=CC(=O)CC1,4.2309,87.54,-0.2294,-0.0355,0.1939,0.182018,35.076,-387.145158,-387.135623,-387.134679,-387.180347,9
58973,CC(C)C1=CC(=O)NC1,4.7237,82.92,-0.2365,-0.019,0.2175,0.170736,34.748,-403.210133,-403.200542,-403.199598,-403.245653,9
58974,CC([NH3+])C1=CC(=O)O[CH-]1,4.9624,74.1,-0.2376,-0.0092,0.2283,0.147546,32.859,-439.126456,-439.117668,-439.116724,-439.160201,9
58975,CC(O)C1=CC(=N)OC1,2.6929,77.98,-0.2439,-0.0323,0.2116,0.147624,32.659,-439.110098,-439.101322,-439.100378,-439.143967,9
58976,CC(O)C1=CC(=O)CC1,4.6715,80.26,-0.2307,-0.0383,0.1924,0.158246,33.919,-423.069009,-423.059742,-423.058798,-423.103755,9
58977,CC(O)C1=CC(=O)NC1,3.2344,75.28,-0.2412,-0.0291,0.2121,0.14749,33.339,-439.134942,-439.125856,-439.124912,-439.169305,9
58978,CN(C)C1=CC(=N)OC1,5.749,85.74,-0.2019,0.0029,0.2048,0.159718,33.23,-419.227593,-419.218463,-419.217519,-419.26159,9
58979,CN(C)C1=CC(=O)CC1,6.3156,88.42,-0.207,-0.0056,0.2013,0.171137,34.083,-403.192543,-403.183093,-403.182149,-403.227218,9
58980,CN(C)C1=CC(=O)NC1,6.2795,82.77,-0.2052,0.0041,0.2093,0.15971,33.822,-419.25215,-419.242778,-419.241834,-419.286435,9
58981,C[NH+](C)C1=CC(=O)O[CH-]1,13.4232,78.52,-0.1282,0.0019,0.1301,0.1472,33.751,-439.040257,-439.031182,-439.030238,-439.074152,9
58982,CC(C)C1=CC(C)CC1,0.2331,96.2,-0.2243,0.0336,0.2579,0.228652,38.936,-352.388631,-352.378331,-352.377386,-352.423958,9
58983,CC(C)C1=CC(C)OC1,1.7529,89.2,-0.2244,0.0241,0.2485,0.204402,37.46,-388.309932,-388.299748,-388.298803,-388.3456,9
58984,CC(C)C1=CC(O)CC1,2.1166,88.3,-0.2392,0.0181,0.2573,0.20541,37.622,-388.313491,-388.303449,-388.302505,-388.348872,9
58985,CC(C)C1=NC(C)CO1,1.1075,83.84,-0.2394,0.0305,0.27,0.193692,36.195,-404.387608,-404.377644,-404.3767,-404.423225,9
58986,CC(O)C1=CC(C)CC1,1.6196,88.82,-0.2323,0.0253,0.2576,0.205052,37.798,-388.312683,-388.302572,-388.301628,-388.347915,9
58987,CC(O)C1=CC(C)OC1,2.8457,82.25,-0.2248,0.0175,0.2423,0.180768,36.26,-424.233816,-424.223895,-424.222951,-424.269099,9
58988,CC(O)C1=CC(O)CC1,2.8629,81.35,-0.2421,0.013,0.2551,0.181745,36.429,-424.237757,-424.227957,-424.227013,-424.272896,9
58989,CC(O)C1=NC(C)CO1,2.5251,76.73,-0.249,0.0205,0.2695,0.170268,34.949,-440.310288,-440.300635,-440.29969,-440.34541,9
58990,CC(C)C1=CC2CC1C2,0.2081,91.36,-0.2124,0.0242,0.2365,0.206683,34.725,-351.134119,-351.125356,-351.124412,-351.167538,9
58991,CC(C)C1=CC2CC1O2,1.8996,83.47,-0.2241,0.0092,0.2333,0.182476,33.425,-387.049976,-387.041376,-387.040432,-387.083418,9
58992,CC(O)C1=CC2CC1C2,1.355,84.48,-0.2171,0.017,0.2341,0.183199,33.444,-387.057775,-387.049284,-387.048339,-387.090994,9
58993,CC(O)C1=CC2CC1O2,0.5018,76.25,-0.2304,0.0027,0.2331,0.15896,32.139,-422.974565,-422.966271,-422.965327,-423.007708,9
58994,CC(C)C1=CC2CC2C1,0.2194,91.68,-0.2156,0.0287,0.2442,0.206379,35.587,-351.165634,-351.156561,-351.155617,-351.199413,9
58995,CC(C)C1=CC2NC2C1,1.3343,88.21,-0.222,0.0214,0.2434,0.19494,34.806,-367.204563,-367.195596,-367.194652,-367.238332,9
58996,CC(C)C1=CC2OC2C1,2.0302,83.91,-0.2341,0.0076,0.2417,0.182113,34.1,-387.08857,-387.079693,-387.078749,-387.122312,9
58997,CC(C)C1=NC2CC2O1,1.1223,79.36,-0.2374,0.0234,0.2608,0.171056,32.927,-403.159743,-403.151101,-403.150157,-403.193325,9
58998,CC(O)C1=CC2CC2C1,1.3565,84.85,-0.2198,0.0222,0.242,0.182696,34.418,-387.089821,-387.080947,-387.080003,-387.123535,9
58999,CC(O)C1=CC2CN2C1,2.0273,80.82,-0.2181,0.0055,0.2236,0.171279,33.306,-403.126613,-403.118022,-403.117077,-403.159952,9
59000,CC(O)C1=CC2NC2C1,0.6429,81.09,-0.2249,0.0137,0.2386,0.17139,33.56,-403.128662,-403.120023,-403.119079,-403.161992,9
59001,CC(O)C1=CC2OC2C1,2.1347,76.57,-0.2437,-0.0043,0.2395,0.158709,32.766,-423.01359,-423.005072,-423.004128,-423.046925,9
59002,CC(O)C1=NC2CC2N1,1.8243,76.34,-0.2117,0.0246,0.2364,0.159784,33.214,-419.204606,-419.195994,-419.195049,-419.237945,9
59003,CC(O)C1=NC2CC2O1,2.9109,72.23,-0.2515,0.0114,0.2629,0.147477,31.603,-439.085295,-439.076944,-439.076,-439.118558,9
59004,CC(C)C1=CCC(=O)C1,2.9072,85.42,-0.2382,-0.014,0.2242,0.18104,35.469,-387.136708,-387.127137,-387.126193,-387.171812,9
59005,CC(C)C1=CCC(=O)N1,3.7747,82.18,-0.2095,0.0049,0.2144,0.170385,35.048,-403.210985,-403.201596,-403.200652,-403.245315,9
59006,CC(C)C1=CNC(=O)C1,3.474,82.67,-0.2074,0.0028,0.2101,0.170307,35.085,-403.207971,-403.19853,-403.197586,-403.24255,9
59007,CC(C)C1=NCC(=N)N1,3.7542,82.92,-0.2258,0.0032,0.2289,0.171217,34.841,-399.370244,-399.360812,-399.359868,-399.404822,9
59008,CC(C)C1=NCC(=O)N1,3.1803,77.53,-0.2421,-0.0087,0.2334,0.15926,33.642,-419.274681,-419.265555,-419.264611,-419.308891,9
59009,CC(C)C1=NCC(=O)O1,2.3391,73.5,-0.2683,-0.0199,0.2484,0.146866,32.28,-439.15301,-439.144161,-439.143216,-439.187,9
59010,CC(O)C1=CCC(=O)C1,2.3447,78.06,-0.2425,-0.0183,0.2242,0.157419,34.314,-423.06029,-423.050962,-423.050018,-423.095095,9
59011,CC(O)C1=CCC(=O)N1,2.4826,74.92,-0.2192,-0.0059,0.2133,0.146513,34.015,-439.132331,-439.123043,-439.122098,-439.166708,9
59012,CC(O)C1=CNC(=O)C1,4.2815,75.84,-0.2121,-0.0008,0.2113,0.146822,33.758,-439.132298,-439.123186,-439.122242,-439.166452,9
59013,CC(O)C1=NCC(=N)N1,2.9353,75.6,-0.2277,-0.0046,0.2231,0.148013,33.277,-435.295832,-435.286872,-435.285928,-435.32985,9
59014,CC(O)C1=NCC(=O)N1,2.8899,70.23,-0.2448,-0.0158,0.229,0.135914,32.178,-455.199732,-455.191009,-455.190065,-455.23353,9
59015,CC(O)C1=NCC(=O)O1,1.6155,66.31,-0.2735,-0.0284,0.2451,0.123315,31.041,-475.074496,-475.06593,-475.064986,-475.108209,9
59016,CN(C)C1=NCC(=O)N1,4.3913,76.41,-0.2172,0.008,0.2252,0.147891,32.877,-435.316955,-435.307673,-435.306729,-435.351569,9
59017,CC(C)C1=CCC(C)C1,0.1745,95.57,-0.2237,0.0349,0.2586,0.22864,38.89,-352.388598,-352.378361,-352.377417,-352.42379,9
59018,CC(C)C1=CCC(O)C1,1.1621,88.34,-0.2274,0.0344,0.2618,0.20512,37.568,-388.312593,-388.302653,-388.301709,-388.347613,9
59019,CC(C)C1=NCC(C)O1,1.4412,83.42,-0.2384,0.0326,0.271,0.193619,36.19,-404.389812,-404.3799,-404.378956,-404.425384,9
59020,CC(O)C1=CCC(C)C1,1.5828,88.15,-0.2309,0.0262,0.2571,0.205117,37.72,-388.312609,-388.302589,-388.301645,-388.347605,9
59021,CC(O)C1=CCC(O)C1,2.0509,81.42,-0.232,0.0277,0.2597,0.18135,36.431,-424.236227,-424.226485,-424.22554,-424.271144,9
59022,CC(O)C1=NCC(C)O1,3.3215,76.34,-0.2527,0.0211,0.2739,0.170213,34.779,-440.31611,-440.306548,-440.305604,-440.351214,9
59023,CC(C)C1=CCC2CC12,0.1866,91.51,-0.2167,0.0301,0.2468,0.206397,35.577,-351.166209,-351.157125,-351.156181,-351.199912,9
59024,CC(C)C1=CCC2NC12,1.4078,88.19,-0.2236,0.023,0.2467,0.19495,34.787,-367.204928,-367.195947,-367.195003,-367.238628,9
59025,CC(C)C1=CCC2OC12,1.7689,84.17,-0.234,0.0096,0.2437,0.182154,34.063,-387.088684,-387.079795,-387.078851,-387.122319,9
59026,CC(O)C1=CCC2CC12,1.7147,84.25,-0.2262,0.0192,0.2455,0.182614,34.56,-387.090647,-387.081666,-387.080722,-387.124398,9
59027,CC(O)C1=CCC2NC12,1.8982,81.03,-0.2319,0.0107,0.2426,0.17158,33.425,-403.131587,-403.122907,-403.121963,-403.165046,9
59028,CC(O)C1=CCC2OC12,2.6295,76.93,-0.244,-0.0026,0.2414,0.158179,33.119,-423.011948,-423.003071,-423.002127,-423.046015,9
59029,CC(O)C1=CCN2CC12,0.4211,80.72,-0.2208,0.0094,0.2302,0.170881,33.578,-403.125624,-403.116792,-403.115847,-403.159359,9
59030,CC(O)C1=NCC2CN12,3.2487,76.11,-0.2503,-0.0012,0.2491,0.159956,32.153,-419.195523,-419.187084,-419.18614,-419.228657,9
59031,CC(C)C1=CCCC1=O,3.0978,86.14,-0.2337,-0.0387,0.195,0.182233,34.97,-387.145519,-387.136152,-387.135208,-387.179789,9
59032,CC(C)C1=CCNC1=O,3.7191,82.45,-0.2401,-0.0191,0.221,0.171274,34.491,-403.212277,-403.203018,-403.202073,-403.246269,9
59033,CC(C)C1=CCOC1=N,2.8639,83.95,-0.2421,-0.0236,0.2185,0.171387,33.831,-403.186493,-403.177541,-403.176597,-403.220022,9
59034,CC(C)C1=CCOC1=O,4.2579,78.42,-0.2651,-0.0369,0.2282,0.15921,32.856,-423.089137,-423.080319,-423.079375,-423.122661,9
59035,CC(O)C1=CCCC1=O,3.9689,78.86,-0.2471,-0.0504,0.1967,0.159076,33.185,-423.073171,-423.064296,-423.063352,-423.10704,9
59036,CC(O)C1=CCNC1=O,4.7894,75.06,-0.2536,-0.03,0.2236,0.148232,32.591,-439.140389,-439.131697,-439.130753,-439.173846,9
59037,CC(O)C1=CCOC1=N,3.6823,76.62,-0.2521,-0.034,0.218,0.148249,31.993,-439.115395,-439.106957,-439.106013,-439.148517,9
59038,CC(O)C1=CCOC1=O,4.4912,71.11,-0.2687,-0.0474,0.2213,0.135989,31.125,-459.015911,-459.00756,-459.006616,-459.049097,9
59039,CN(C)C1=NCCC1=O,0.7147,81.45,-0.2163,-0.0516,0.1647,0.159212,33.249,-419.240669,-419.231285,-419.230341,-419.275444,9
59040,CC(C)C1=CCCC1C,0.2326,94.77,-0.2246,0.0338,0.2583,0.228956,38.777,-352.386767,-352.376555,-352.37561,-352.421944,9
59041,CC(C)C1=CCCC1O,1.4358,88.45,-0.2297,0.0259,0.2556,0.20545,37.627,-388.312324,-388.302401,-388.301456,-388.346853,9
59042,CC(C)C1=CCOC1C,1.7096,88.17,-0.224,0.0249,0.2489,0.204631,37.307,-388.309457,-388.299432,-388.298488,-388.344568,9
59043,CC(O)C1=CCCC1C,1.5133,88.13,-0.2296,0.0251,0.2547,0.205422,37.566,-388.310992,-388.301038,-388.300093,-388.345964,9
59044,CC(O)C1=CCCC1O,3.2791,81.2,-0.2404,0.0141,0.2545,0.182251,36.052,-424.24102800000003,-424.231507,-424.230563,-424.275317,9
59045,CC(O)C1=CCOC1C,2.0797,80.99,-0.2297,0.0111,0.2408,0.181203,36.049,-424.234687,-424.224941,-424.223996,-424.269588,9
59046,CC(C)C1=CCCCC1,0.1587,95.51,-0.2247,0.0353,0.26,0.230166,37.725,-352.390762,-352.381005,-352.380061,-352.4253,9
59047,CC(C)C1=CCCOC1,1.2714,88.55,-0.2335,0.0276,0.2611,0.206221,36.144,-388.305969,-388.29645,-388.295506,-388.340428,9
59048,CC(C)C1=CCOCC1,1.3856,88.55,-0.2329,0.0276,0.2605,0.206079,36.155,-388.306826,-388.297302,-388.296358,-388.341238,9
59049,CC(C)C1=NCCCO1,1.8529,84.06,-0.2376,0.0324,0.27,0.194957,35.163,-404.381849,-404.372438,-404.371494,-404.41632,9
59050,CC(O)C1=CCCCC1,1.6172,88.08,-0.2314,0.0274,0.2587,0.206588,36.573,-388.315716,-388.306177,-388.305233,-388.350036,9
59051,CC(O)C1=CCCOC1,2.0249,81.52,-0.2361,0.0214,0.2575,0.182577,34.956,-424.231264,-424.222,-424.221056,-424.26539,9
59052,CC(O)C1=CCOCC1,2.6129,81.48,-0.2359,0.0214,0.2574,0.182456,34.96,-424.231475,-424.222199,-424.221255,-424.265617,9
59053,CC(O)C1=NCCCO1,3.9888,77.02,-0.2503,0.0208,0.2711,0.171722,33.505,-440.310962,-440.302023,-440.301079,-440.344864,9
59054,CC(C)C1C(C)C1(C)C,0.1447,96.61,-0.2495,0.0753,0.3248,0.249344,43.876,-353.564268,-353.552564,-353.55162,-353.600308,9
59055,CC(C)C1C(C)C1(C)O,1.431,89.42,-0.2378,0.0717,0.3095,0.225538,42.804,-389.489872,-389.478426,-389.477482,-389.525704,9
59056,CC(C)C1C(O)C1(C)C,1.3815,89.51,-0.2385,0.0676,0.306,0.225723,42.598,-389.489372,-389.477971,-389.477027,-389.525169,9
59057,CC(C)C1C(O)C1(C)O,2.1964,82.33,-0.2297,0.0629,0.2925,0.202012,41.47,-425.41372,-425.402607,-425.401663,-425.449294,9
59058,CC(O)C1C(C)C1(C)C,1.4001,89.61,-0.2488,0.0738,0.3227,0.225695,42.78,-389.489982,-389.478419,-389.477475,-389.52617,9
59059,CC(O)C1C(C)C1(C)O,1.683,82.38,-0.2394,0.075,0.3143,0.201988,41.66,-425.415568,-425.404313,-425.403368,-425.451396,9
59060,CC(O)C1C(O)C1(C)C,2.3746,82.49,-0.2458,0.0595,0.3053,0.202205,41.436,-425.41411,-425.402904,-425.40196,-425.449885,9
59061,CC(O)C1C(O)C1(C)O,2.2815,75.21,-0.2323,0.0641,0.2964,0.17845,40.328,-461.339305,-461.32837,-461.327426,-461.374886,9
59062,CC(O)C1N(C)C1(C)C,0.3626,86.33,-0.2142,0.072,0.2862,0.213622,42.048,-405.523056,-405.511604,-405.51066,-405.559241,9
59063,CC(C)C1C(C#C)N1C,1.1274,88.88,-0.2211,0.0352,0.2562,0.190949,39.347,-367.153708,-367.143078,-367.142134,-367.189003,9
59064,CC(C)C1C(C#N)N1C,3.0685,83.47,-0.2454,0.0146,0.26,0.180741,37.229,-383.260771,-383.250517,-383.249573,-383.29587,9
59065,CC(C)C1C(C)C1C#C,0.7438,92.16,-0.2375,0.05,0.2875,0.202851,40.233,-351.123459,-351.112685,-351.111741,-351.158907,9
59066,CC(C)C1C(C)C1C#N,4.0553,86.68,-0.2791,0.032,0.3111,0.192759,38.026,-367.23235,-367.221975,-367.221031,-367.267589,9
59067,CC(C)C1C(O)C1C#C,1.0564,85.03,-0.2472,0.037,0.2842,0.179106,38.914,-387.047849,-387.037307,-387.036362,-387.083308,9
59068,CC(C)C1C(O)C1C#N,3.7454,79.93,-0.2719,0.026,0.2979,0.169077,36.721,-403.155295,-403.145203,-403.144259,-403.190414,9
59069,CC(C)N1C(C)C1C#C,1.0466,89.36,-0.2212,0.0362,0.2574,0.190778,39.472,-367.15901,-367.148429,-367.147485,-367.194082,9
59070,CC(C)N1C(C)C1C#N,3.1124,83.9,-0.2451,0.0162,0.2613,0.18053,37.361,-383.266268,-383.256047,-383.255103,-383.301178,9
59071,CC(O)C1C(C#C)N1C,1.3142,81.94,-0.2254,0.0291,0.2545,0.167572,38.066,-403.078593,-403.068255,-403.06731,-403.113662,9
59072,CC(O)C1C(C#N)N1C,3.5598,76.59,-0.2489,0.0088,0.2577,0.157116,36.056,-419.185089,-419.175032,-419.174087,-419.220168,9
59073,CC(O)C1C(C)C1C#C,2.1115,85.2,-0.238,0.049,0.287,0.179322,39.035,-387.046509,-387.035976,-387.035032,-387.081788,9
59074,CC(O)C1C(C)C1C#N,4.1303,79.73,-0.2735,0.0234,0.2969,0.169752,36.356,-403.157196,-403.147367,-403.146423,-403.191709,9
59075,CC(O)C1C(N)C1C#N,4.7028,76.11,-0.2314,0.0221,0.2535,0.159109,35.683,-419.200599,-419.191059,-419.190115,-419.234671,9
59076,CC(O)C1C(O)C1C#C,1.4081,78.08,-0.2491,0.0366,0.2857,0.155727,37.605,-422.971028,-422.960815,-422.959871,-423.006155,9
59077,CC(O)C1C(O)C1C#N,3.4143,72.97,-0.2678,0.0266,0.2945,0.145457,35.577,-439.078866,-439.06897,-439.068026,-439.11389,9
59078,CC1C(C#N)C1N(C)C,4.4058,84.39,-0.2276,0.033,0.2606,0.181295,36.81,-383.263134,-383.253054,-383.25211,-383.29782,9
59079,CN(C)C1C(N)C1C#N,5.0147,80.91,-0.2302,0.031,0.2612,0.170403,36.366,-399.305012,-399.295079,-399.294134,-399.33953,9
59080,CN(C)C1C(O)C1C#N,4.715,77.18,-0.2405,0.0272,0.2677,0.158041,35.115,-419.186605,-419.177043,-419.176099,-419.220831,9
59081,CC(C)C1C(C)C1C=O,3.4357,87.6,-0.2408,-0.0161,0.2246,0.203272,38.944,-388.299903,-388.289257,-388.288313,-388.335631,9
59082,CC(C)C1C(C)N1C=O,3.7595,84.16,-0.2438,0.0113,0.2551,0.191769,37.904,-404.355926,-404.345422,-404.344478,-404.39139,9
59083,CC(C)C1C(C=O)N1C,1.4243,84.42,-0.2287,-0.0347,0.194,0.191489,37.979,-404.331733,-404.321325,-404.320381,-404.366783,9
59084,CC(C)C1C(O)C1C=O,2.8145,80.69,-0.2408,-0.019,0.2218,0.179779,37.536,-424.224026,-424.213734,-424.21279,-424.259502,9
59085,CC(C)N1C(C)C1C=O,1.5467,84.87,-0.2283,-0.0336,0.1947,0.191248,38.112,-404.337455,-404.327087,-404.326143,-404.372319,9
59086,CC(O)C1C(C)C1C=O,3.0222,80.33,-0.2384,-0.0169,0.2215,0.180217,37.357,-424.223042,-424.212819,-424.211874,-424.258863,9
59087,CC(O)C1C(C)N1C=O,5.1315,77.55,-0.2363,0.0268,0.2632,0.168343,36.542,-440.279053,-440.268906,-440.267961,-440.314122,9
59088,CC(O)C1C(C=O)N1C,2.6536,77.49,-0.2322,-0.0408,0.1914,0.167946,36.772,-440.256141,-440.245961,-440.245017,-440.291114,9
59089,CC(O)C1C(O)C1C=O,3.8013,73.69,-0.2391,-0.0139,0.2252,0.156344,36.268,-460.14852,-460.138542,-460.137598,-460.183741,9
59090,CC(C)C1C(C)CC1=O,2.7048,86.12,-0.2353,-0.0153,0.22,0.203709,38.212,-388.31377,-388.303638,-388.302693,-388.348529,9
59091,CC(C)C1C(C)NC1=O,3.6461,83.1,-0.2414,0.0381,0.2794,0.192867,37.678,-404.386676,-404.376506,-404.375562,-404.421759,9
59092,CC(C)C1C(C)OC1=N,2.6559,83.5,-0.2583,0.03,0.2883,0.193014,37.087,-404.36555,-404.35563,-404.354685,-404.400224,9
59093,CC(C)C1C(C)OC1=O,4.0824,78.35,-0.2659,0.0131,0.279,0.180966,36.091,-424.27057,-424.260773,-424.259829,-424.305211,9
59094,CC(C)C1C(O)CC1=O,3.2943,79.55,-0.2378,-0.0183,0.2195,0.179788,37.153,-424.239055,-424.229028,-424.228084,-424.274057,9
59095,CC(C)C1N(C)CC1=O,2.5299,83.53,-0.2289,-0.0222,0.2066,0.191473,37.405,-404.349658,-404.339469,-404.338525,-404.38471,9
59096,CC(C)N1C(C)CC1=O,3.6635,83.71,-0.2352,0.0381,0.2733,0.192694,37.227,-404.389436,-404.379232,-404.378288,-404.42533,9
59097,CC(O)C1C(C)CC1=O,2.5846,78.59,-0.2447,-0.0249,0.2198,0.180402,36.668,-424.241571,-424.231777,-424.230833,-424.276332,9
59098,CC(O)C1C(C)NC1=O,2.9175,75.49,-0.2504,0.03,0.2804,0.169977,35.894,-440.315433,-440.305816,-440.304871,-440.349789,9
59099,CC(O)C1C(C)OC1=N,2.0338,76.07,-0.2647,0.0222,0.2869,0.170009,35.371,-440.294666,-440.285234,-440.28429,-440.32881,9
59100,CC(O)C1C(C)OC1=O,3.4695,71.05,-0.2733,0.0074,0.2806,0.157818,34.511,-460.198298,-460.188947,-460.188003,-460.232444,9
59101,CC(O)C1C(O)CC1=O,3.5616,72.01,-0.2462,-0.0275,0.2187,0.156382,35.636,-460.161826,-460.152121,-460.151177,-460.197136,9
59102,CC(O)C1N(C)CC1=O,2.5074,76.44,-0.2288,-0.0287,0.2,0.167979,36.038,-440.273888,-440.264001,-440.263057,-440.308874,9
59103,CC1NC(=O)C1N(C)C,3.4274,80.54,-0.2177,0.0319,0.2496,0.1813,36.521,-420.415667,-420.405707,-420.404763,-420.450438,9
59104,CC1OC(=N)C1N(C)C,2.5063,81.0,-0.2219,0.0238,0.2457,0.181403,35.954,-420.394035,-420.384316,-420.383372,-420.428466,9
59105,CC1OC(=O)C1N(C)C,4.0487,75.82,-0.2296,0.0069,0.2365,0.169303,34.991,-440.29852,-440.288896,-440.287952,-440.33297,9
59106,CN(C)C1C(O)CC1=O,2.697,76.54,-0.2348,-0.0284,0.2064,0.168846,35.375,-440.270932,-440.261397,-440.260452,-440.305381,9
59107,CC(C)C1C(C)CC1C,0.0473,95.42,-0.2732,0.0718,0.345,0.250908,41.904,-353.560198,-353.549199,-353.548254,-353.595433,9
59108,CC(C)C1C(C)CC1O,1.5474,88.29,-0.2496,0.0542,0.3038,0.227246,40.694,-389.487569,-389.47686,-389.475916,-389.52262,9
59109,CC(C)C1C(C)OC1C,1.6435,88.31,-0.2382,0.0722,0.3104,0.226977,40.299,-389.490341,-389.479556,-389.478612,-389.525852,9
59110,CC(C)C1C(O)CC1O,2.4618,81.69,-0.2466,0.0594,0.306,0.204409,38.687,-425.418045,-425.407935,-425.406991,-425.45269,9
59111,CC(O)C1C(C)CC1C,1.4747,88.25,-0.2533,0.065,0.3183,0.227544,40.596,-389.48763,-389.476965,-389.476021,-389.522591,9
59112,CC(O)C1C(C)CC1O,2.5204,81.46,-0.2473,0.059,0.3062,0.205134,38.453,-425.42047,-425.410581,-425.409637,-425.454432,9
59113,CC(O)C1C(C)OC1C,2.5411,81.61,-0.2371,0.0664,0.3035,0.203541,39.006,-425.417294,-425.406788,-425.405844,-425.452758,9
59114,CC(O)C1C(O)CC1O,2.9703,74.39,-0.2498,0.0529,0.3027,0.181993,36.415,-461.347273,-461.33789,-461.336945,-461.381189,9
59115,CC(O)C1C(O)CN1C,3.0053,78.88,-0.2304,0.0694,0.2998,0.193648,36.679,-441.463491,-441.453879,-441.452935,-441.49759,9
59116,CC(C)C1C2C3C1CN23,1.8347,84.81,-0.2336,0.0788,0.3125,0.194663,33.448,-367.148703,-367.140224,-367.13928,-367.181689,9
59117,CC(C)C1C2C3CC1C23,0.2479,88.31,-0.2422,0.0838,0.326,0.206425,34.323,-351.111023,-351.102444,-351.1015,-351.144151,9
59118,CC(C)C1C2C3CC1N23,1.828,84.27,-0.2384,0.0696,0.3079,0.195075,33.318,-367.161092,-367.152599,-367.151655,-367.194258,9
59119,CC(C)C1C2C3OC1C23,1.5817,80.8,-0.2294,0.0742,0.3036,0.182075,32.952,-387.02621,-387.017826,-387.016882,-387.059258,9
59120,CC(C)C1C2CC3C2N13,1.5961,84.68,-0.234,0.0805,0.3145,0.194719,33.477,-367.151842,-367.14336,-367.142416,-367.184883,9
59121,CC(O)C1C2C3C1CN23,3.0895,77.89,-0.2282,0.064,0.2922,0.171086,32.182,-403.072774,-403.064561,-403.063617,-403.105488,9
59122,CC(O)C1C2C3CC1C23,1.381,81.43,-0.2386,0.0702,0.3088,0.183054,33.001,-387.03356,-387.02529,-387.024346,-387.066315,9
59123,CC(O)C1C2C3CC1N23,1.417,77.25,-0.2385,0.0628,0.3013,0.171502,32.168,-403.085942,-403.077653,-403.076709,-403.119024,9
59124,CC(O)C1C2C3CN1C23,1.5186,77.9,-0.2183,0.0671,0.2855,0.171392,32.204,-403.06235,-403.054223,-403.053279,-403.094818,9
59125,CC(O)C1C2C3OC1C23,2.9007,73.3,-0.2429,0.0639,0.3068,0.159375,30.956,-422.95439,-422.946658,-422.945714,-422.986592,9
59126,CC(O)C1C2CC3C2N13,1.5195,77.4,-0.2411,0.0819,0.323,0.171519,31.994,-403.076239,-403.068158,-403.067214,-403.109027,9
59127,CC(C)C1C2C3CC2C13,0.06,90.17,-0.2786,0.0856,0.3643,0.205767,34.15,-351.086799,-351.078165,-351.077221,-351.12004,9
59128,CC(C)C1C2C3CC2N13,1.5571,86.75,-0.2264,0.0843,0.3107,0.194082,33.449,-367.120697,-367.112176,-367.111232,-367.15378,9
59129,CC(C)C1C2C3CN2C13,1.7671,86.48,-0.2282,0.0728,0.301,0.194063,33.39,-367.117925,-367.109384,-367.10844,-367.151118,9
59130,CC(C)C1C2C3OC2C13,1.9949,81.75,-0.2295,0.0721,0.3016,0.181367,32.993,-386.998668,-386.990219,-386.989275,-387.031817,9
59131,CC(C)N1C2C3CC2C13,1.0162,87.16,-0.2096,0.0815,0.2911,0.193712,33.591,-367.117991,-367.109509,-367.108565,-367.150958,9
59132,CC(C)N1C2C3NC2C13,1.3838,83.08,-0.2141,0.0671,0.2812,0.182235,32.896,-383.150312,-383.141954,-383.14101,-383.183213,9
59133,CC(C)N1C2C3OC2C13,1.5397,78.83,-0.223,0.0606,0.2836,0.1691,32.456,-403.027216,-403.018916,-403.017972,-403.06009,9
59134,CC(O)C1C2C3CC2C13,1.4102,82.99,-0.2544,0.078,0.3325,0.182304,32.948,-387.011854,-387.003479,-387.002535,-387.044877,9
59135,CC(O)C1C2C3CC2N13,2.6448,79.75,-0.2261,0.0732,0.2994,0.170394,32.289,-403.042506,-403.034197,-403.033253,-403.075521,9
59136,CC(O)C1C2C3CN2C13,1.1462,79.34,-0.2309,0.0687,0.2996,0.170604,32.174,-403.042718,-403.034448,-403.033504,-403.075685,9
59137,CC(O)C1C2C3OC2C13,2.6695,74.9,-0.2304,0.0672,0.2976,0.157897,31.733,-422.923522,-422.915359,-422.914415,-422.956429,9
59138,CC(C)C1C2C3CC3C12,0.3184,88.74,-0.2034,0.0802,0.2836,0.205555,35.672,-351.077603,-351.068641,-351.067697,-351.111111,9
59139,CC(C)C1C2C3CC3N12,1.5057,85.34,-0.2134,0.0649,0.2783,0.193815,34.861,-367.11532,-367.106473,-367.105529,-367.148619,9
59140,CC(C)C1C2C3CN3C12,1.6142,85.44,-0.2175,0.0672,0.2847,0.194006,34.653,-367.116867,-367.108098,-367.107154,-367.150072,9
59141,CC(C)C1C2C3NC3C12,1.9229,85.62,-0.2033,0.0717,0.2751,0.19365,34.951,-367.121246,-367.112331,-367.111386,-367.155556,9
59142,CC(C)C1C2C3OC3C12,1.787,81.46,-0.2272,0.0567,0.284,0.180988,34.16,-387.007887,-386.999091,-386.998146,-387.041994,9
59143,CC(C)N1C2C3CC3C12,0.7692,86.13,-0.2084,0.0709,0.2793,0.193092,35.148,-367.115926,-367.107061,-367.106117,-367.149159,9
59144,CC(C)N1C2C3NC3C12,2.2114,82.71,-0.1994,0.0636,0.263,0.181356,34.344,-383.157933,-383.149186,-383.148242,-383.191419,9
59145,CC(C)N1C2C3OC3C12,1.4723,78.62,-0.2138,0.0481,0.2618,0.168704,33.509,-403.043522,-403.034886,-403.033942,-403.077033,9
59146,CC(O)C1C2C3CC3C12,2.0156,81.27,-0.2137,0.066,0.2798,0.182104,34.432,-387.00452,-386.995758,-386.994813,-387.037886,9
59147,CC(O)C1C2C3CC3N12,1.4905,78.05,-0.223,0.0547,0.2778,0.169909,33.865,-403.041508,-403.032711,-403.031766,-403.074981,9
59148,CC(O)C1C2C3CN3C12,2.0167,78.31,-0.2223,0.06,0.2823,0.170413,33.481,-403.043988,-403.035401,-403.034457,-403.077054,9
59149,CC(O)C1C2C3NC3C12,2.7418,77.96,-0.2085,0.0691,0.2775,0.170277,33.694,-403.04637,-403.03782,-403.036876,-403.079603,9
59150,CC(O)C1C2C3OC3C12,1.1843,73.95,-0.2324,0.0546,0.2871,0.157642,32.875,-422.932864,-422.924441,-422.923497,-422.965881,9
59151,CC(C)C1C2CC(=O)C12,3.2136,83.04,-0.2379,-0.0082,0.2297,0.181351,34.865,-387.090028,-387.080868,-387.079924,-387.124224,9
59152,CC(C)C1C2CC(=O)N12,3.8295,78.72,-0.2436,-0.0089,0.2347,0.169731,34.039,-403.138061,-403.129017,-403.128073,-403.172025,9
59153,CC(C)C1C2N1CC2=O,2.4994,79.56,-0.2415,-0.0236,0.2179,0.169645,34.021,-403.124351,-403.115346,-403.114402,-403.158253,9
59154,CC(C)C1C2NC(=O)C12,3.6944,78.93,-0.2437,0.0088,0.2525,0.170504,33.931,-403.149241,-403.140307,-403.139363,-403.183168,9
59155,CC(C)C1C2OC(=N)C12,2.6097,80.42,-0.2582,0.0189,0.2771,0.170023,33.899,-403.126453,-403.117515,-403.116571,-403.16046,9
59156,CC(C)C1C2OC(=O)C12,4.0844,75.24,-0.2753,0.0007,0.276,0.158005,32.879,-423.030246,-423.021469,-423.020525,-423.064144,9
59157,CC(C)N1C2CC(=O)C12,2.4059,80.03,-0.2284,-0.02,0.2085,0.169166,34.131,-403.124071,-403.115058,-403.114113,-403.158056,9
59158,CC(O)C1C2CC(=O)C12,3.5068,75.99,-0.2367,-0.0057,0.231,0.158133,33.384,-423.014419,-423.005677,-423.004732,-423.04818,9
59159,CC(O)C1C2CC(=O)N12,3.0856,71.64,-0.2436,-0.0081,0.2355,0.146734,32.403,-439.062269,-439.053734,-439.05279,-439.095535,9
59160,CC(O)C1C2N1CC2=O,2.9587,72.59,-0.246,-0.0262,0.2198,0.146127,32.804,-439.048343,-439.039581,-439.038637,-439.082077,9
59161,CC(O)C1C2NC(=O)C12,4.0101,72.18,-0.2453,0.0072,0.2525,0.146749,32.839,-439.071843,-439.06308,-439.062136,-439.105734,9
59162,CC(O)C1C2OC(=N)C12,3.9113,73.6,-0.2581,0.0167,0.2748,0.146307,32.796,-439.048835,-439.040085,-439.039141,-439.082837,9
59163,CC(O)C1C2OC(=O)C12,3.8117,68.39,-0.274,-0.0007,0.2732,0.134251,31.782,-458.953345,-458.944734,-458.943789,-458.987305,9
59164,CC(C)C1C2C(O)CN12,1.9003,81.79,-0.2293,0.0569,0.2861,0.193511,36.356,-404.301054,-404.291505,-404.290561,-404.33526,9
59165,CC(C)C1C2CC(C)C12,0.2701,92.61,-0.2447,0.0813,0.326,0.228524,38.543,-352.335703,-352.325738,-352.324794,-352.370165,9
59166,CC(C)C1C2CC(O)C12,1.5976,85.5,-0.2484,0.0707,0.3192,0.205063,37.196,-388.264645,-388.254986,-388.254041,-388.29898,9
59167,CC(C)C1C2OC(C)C12,1.453,85.66,-0.2303,0.0829,0.3133,0.204164,37.116,-388.256499,-388.246731,-388.245787,-388.290875,9
59168,CC(C)N1C2CC(O)C12,2.3027,82.62,-0.2268,0.0656,0.2924,0.1929,36.478,-404.302272,-404.292774,-404.291829,-404.336292,9
59169,CC(O)C1C2C(C)CN12,1.8271,81.8,-0.2296,0.0661,0.2957,0.193335,36.597,-404.297492,-404.287732,-404.286788,-404.332254,9
59170,CC(O)C1C2C(O)CN12,1.4928,74.77,-0.2349,0.0547,0.2896,0.170109,35.112,-440.225604,-440.216321,-440.215376,-440.259667,9
59171,CC(O)C1C2CC(C)C12,1.6308,85.57,-0.246,0.0769,0.3228,0.205067,37.395,-388.261233,-388.251456,-388.250512,-388.295513,9
59172,CC(O)C1C2CC(C)N12,1.4776,82.03,-0.2271,0.0731,0.3003,0.193031,36.793,-404.298851,-404.289021,-404.288076,-404.333354,9
59173,CC(O)C1C2CC(O)C12,3.3043,78.26,-0.237,0.0608,0.2978,0.182238,35.363,-424.193919,-424.184865,-424.18392,-424.227369,9
59174,CC(O)C1C2OC(C)C12,2.4541,78.66,-0.2337,0.0728,0.3066,0.180926,35.81,-424.182559,-424.173135,-424.172191,-424.216472,9
59175,CC(C)C1C2CC1(C)C2,0.2169,93.57,-0.2816,0.0862,0.3678,0.22862,38.069,-352.320914,-352.311233,-352.310289,-352.354997,9
59176,CC(C)C1C2CC1(C)O2,1.948,85.92,-0.2286,0.0777,0.3063,0.203723,37.245,-388.237209,-388.227497,-388.226553,-388.271637,9
59177,CC(C)C1C2CC1(O)C2,1.3051,86.17,-0.2577,0.0785,0.3362,0.205035,36.932,-388.249663,-388.240229,-388.239285,-388.283646,9
59178,CC(C)C1N2CC1(O)C2,1.6589,82.89,-0.2408,0.0681,0.3089,0.193594,36.083,-404.27772,-404.268399,-404.267455,-404.311592,9
59179,CC(O)C1C2CC1(C)C2,1.229,86.5,-0.2577,0.0762,0.334,0.205015,36.938,-388.247272,-388.237785,-388.236841,-388.28128,9
59180,CC(O)C1C2CC1(C)O2,1.3145,78.9,-0.2304,0.0678,0.2983,0.180277,36.019,-424.162653,-424.153216,-424.152272,-424.196764,9
59181,CC(O)C1C2CC1(O)C2,1.8621,79.35,-0.2551,0.079,0.3341,0.181403,35.756,-424.171863,-424.162642,-424.161698,-424.205788,9
59182,CC(O)C1N2CC1(C)C2,1.1622,82.81,-0.2276,0.069,0.2966,0.193343,36.203,-404.272043,-404.262574,-404.261629,-404.306294,9
59183,CC(O)C1N2CC1(O)C2,2.2245,75.48,-0.2454,0.056,0.3014,0.170312,34.611,-440.201324,-440.192434,-440.19149,-440.23488,9
59184,CC(C)C1C2CC1C2=O,3.2284,83.29,-0.2381,0.0131,0.2512,0.181886,34.27,-387.061636,-387.052684,-387.05174,-387.095476,9
59185,CC(C)C1C2NC1C2=O,2.0363,80.49,-0.2477,0.0022,0.2499,0.170467,33.488,-403.097761,-403.088928,-403.087984,-403.131375,9
59186,CC(C)C1C2OC1C2=O,3.0428,76.36,-0.2576,-0.0118,0.2458,0.157098,33.159,-422.97039,-422.961553,-422.960609,-423.004036,9
59187,CC(C)N1C2CC1C2=O,1.9924,80.81,-0.2458,0.0043,0.2502,0.169505,33.798,-403.096857,-403.087961,-403.087017,-403.130544,9
59188,CC(O)C1C2CC1C2=O,2.5212,76.29,-0.2416,0.01,0.2517,0.158413,33.047,-422.986213,-422.977529,-422.976585,-423.019789,9
59189,CC(O)C1C2NC1C2=O,1.8569,73.5,-0.2506,-0.0006,0.25,0.146859,32.32,-439.022402,-439.013802,-439.012858,-439.055873,9
59190,CC(O)C1C2OC1C2=O,3.2049,69.45,-0.2603,-0.0146,0.2458,0.133465,31.998,-458.894862,-458.886255,-458.88531,-458.928368,9
59191,CN(C)C1C2NC1C2=O,2.1331,77.79,-0.211,-0.0007,0.2104,0.15893,32.535,-419.122754,-419.11411,-419.113166,-419.156155,9
59192,CN(C)C1C2OC1C2=O,3.3297,73.57,-0.2293,-0.0136,0.2157,0.145292,32.061,-438.99632,-438.987651,-438.986707,-439.029828,9
59193,CC(C)C1C2CC1C2C,0.058,93.63,-0.2848,0.0906,0.3755,0.228792,37.821,-352.313261,-352.303552,-352.302608,-352.347651,9
59194,CC(C)C1C2CC1C2O,1.6259,85.82,-0.2511,0.0721,0.3232,0.205183,36.634,-388.241111,-388.23171,-388.230766,-388.275175,9
59195,CC(C)C1C2OC1C2C,1.8125,86.17,-0.2335,0.0855,0.319,0.204084,36.79,-388.229514,-388.219883,-388.218939,-388.263816,9
59196,CC(C)C1C2OC1C2O,1.6944,78.88,-0.2379,0.0629,0.3007,0.180649,35.464,-424.156463,-424.147162,-424.146218,-424.190405,9
59197,CC(C)N1C2CC1C2O,2.0966,83.84,-0.1994,0.0712,0.2706,0.192775,36.237,-404.266621,-404.257269,-404.256325,-404.300789,9
59198,CC(O)C1C2CC1C2C,1.2314,86.81,-0.2596,0.0773,0.3369,0.205311,36.592,-388.237817,-388.228354,-388.22741,-388.272117,9
59199,CC(O)C1C2CC1C2O,2.4093,79.02,-0.2533,0.0766,0.3299,0.181901,35.303,-424.166802,-424.157694,-424.15675,-424.200588,9
59200,CC(O)C1C2NC1C2O,3.2965,75.95,-0.2363,0.0688,0.3051,0.170283,34.608,-440.203606,-440.194565,-440.193621,-440.237343,9
59201,CC(O)C1C2OC1C2C,1.4554,79.22,-0.2337,0.0761,0.3098,0.180531,35.614,-424.154269,-424.144856,-424.143912,-424.188491,9
59202,CC(O)C1C2OC1C2O,3.1684,71.79,-0.2395,0.06,0.2995,0.15717,34.244,-460.081113,-460.07208,-460.071136,-460.114862,9
59203,CC1C2OC1C2N(C)C,1.9661,83.48,-0.2179,0.0723,0.2902,0.192618,35.532,-404.263124,-404.253795,-404.25285,-404.297019,9
59204,CN(C)C1C2NC1C2O,1.7893,80.62,-0.1951,0.0706,0.2656,0.182425,34.764,-420.305561,-420.296487,-420.295543,-420.339253,9
59205,CN(C)C1C2OC1C2O,2.0458,76.15,-0.2096,0.0622,0.2719,0.168969,34.305,-440.18281,-440.173705,-440.17276,-440.216652,9
59206,CC(C)C1C2CC1C=C2,0.2671,89.69,-0.2208,0.0197,0.2405,0.206531,34.796,-351.126383,-351.117715,-351.116771,-351.159564,9
59207,CC(C)C1C2OC1C=C2,1.6934,81.97,-0.2338,0.0026,0.2363,0.182197,33.5,-387.04556,-387.037073,-387.036129,-387.078517,9
59208,CC(O)C1C2CC1C=C2,1.305,82.51,-0.2229,0.0155,0.2384,0.182991,33.615,-387.051789,-387.043352,-387.042408,-387.084807,9
59209,CC(O)C1C2OC1C=C2,1.6367,74.95,-0.2339,0.0015,0.2353,0.15857,32.364,-422.970566,-422.96227,-422.961326,-423.003468,9
59210,CC(C)C1C2CC1CC2,0.1003,92.1,-0.2789,0.0841,0.363,0.230813,35.964,-352.356616,-352.347645,-352.346701,-352.390111,9
59211,CC(C)C1C2CC1OC2,1.7403,84.92,-0.232,0.0823,0.3143,0.206644,34.537,-388.272425,-388.263686,-388.262742,-388.30582,9
59212,CC(C)C1C2CCC1O2,1.815,84.01,-0.2403,0.0751,0.3154,0.206837,34.556,-388.279467,-388.270692,-388.269748,-388.312815,9
59213,CC(O)C1C2CC1CC2,1.378,84.96,-0.2597,0.0766,0.3363,0.207281,34.79,-388.28248,-388.273735,-388.272791,-388.315814,9
59214,CC(O)C1C2CC1OC2,2.0223,77.83,-0.2358,0.0726,0.3084,0.183123,33.343,-424.197978,-424.189488,-424.188544,-424.23113,9
59215,CC(O)C1C2CCC1O2,1.4348,77.01,-0.2414,0.067,0.3085,0.183391,33.331,-424.203945,-424.195426,-424.194482,-424.237177,9
59216,CC(C)C1C2CC2C1=O,3.0893,82.9,-0.2349,-0.0094,0.2255,0.181522,34.82,-387.09052,-387.081358,-387.080414,-387.124434,9
59217,CC(C)C1C2CN2C1=O,3.8066,78.56,-0.2437,-0.0114,0.2322,0.170006,33.873,-403.136888,-403.127868,-403.126924,-403.170698,9
59218,CC(C)C1C2NC2C1=O,3.5445,79.5,-0.2345,-0.0183,0.2162,0.16977,34.191,-403.123803,-403.114707,-403.113762,-403.15774,9
59219,CC(C)C1C2OC2C1=O,2.6623,75.52,-0.242,-0.0302,0.2118,0.157007,33.4,-423.004758,-422.995757,-422.994813,-423.038682,9
59220,CC(C)C1N2CC2C1=O,2.073,79.5,-0.2412,-0.0231,0.2181,0.169796,33.978,-403.126354,-403.117317,-403.116373,-403.160144,9
59221,CC(C)N1C2CC2C1=O,3.5493,79.51,-0.23,0.0156,0.2456,0.170227,33.892,-403.146803,-403.137803,-403.136859,-403.180852,9
59222,CC(O)C1C2CC2C1=O,2.367,75.42,-0.2409,-0.0135,0.2274,0.158337,33.327,-423.016549,-423.007792,-423.006848,-423.050143,9
59223,CC(O)C1C2CN2C1=O,3.0174,71.13,-0.2477,-0.0151,0.2326,0.146787,32.391,-439.063191,-439.054574,-439.05363,-439.096668,9
59224,CC(O)C1C2NC2C1=O,4.9438,72.21,-0.2432,-0.0271,0.2161,0.146873,32.153,-439.05176,-439.043323,-439.042378,-439.084883,9
59225,CC(O)C1C2OC2C1=O,3.8613,68.15,-0.2503,-0.0393,0.211,0.133951,31.658,-458.930857,-458.922431,-458.921487,-458.964009,9
59226,CC(O)C1N2CC2C1=O,2.54,72.68,-0.2434,-0.0252,0.2182,0.145963,32.925,-439.047847,-439.038934,-439.037989,-439.081939,9
59227,CN(C)C1C2CN2C1=O,3.8662,76.09,-0.2224,-0.014,0.2084,0.158428,32.741,-419.166211,-419.157425,-419.156481,-419.199659,9
59228,CN(C)C1C2NC2C1=O,3.1302,76.45,-0.1968,-0.0209,0.1759,0.158216,33.282,-419.149626,-419.140594,-419.13965,-419.183697,9
59229,CN(C)C1C2OC2C1=O,2.2647,72.33,-0.2034,-0.0319,0.1715,0.145451,32.476,-439.031031,-439.022102,-439.021158,-439.065107,9
59230,CC(C)C1C(O)C2CN12,2.0168,81.62,-0.2328,0.0613,0.2942,0.193376,36.425,-404.303364,-404.293807,-404.292863,-404.337357,9
59231,CC(C)C1C2CC2C1C,0.249,91.96,-0.249,0.0818,0.3307,0.228306,38.642,-352.336941,-352.326965,-352.326021,-352.371377,9
59232,CC(C)C1C2CC2C1O,1.2403,85.01,-0.2465,0.0609,0.3074,0.204911,37.289,-388.265178,-388.255478,-388.254534,-388.299437,9
59233,CC(C)C1C2NC2C1O,2.5977,81.4,-0.2371,0.0719,0.309,0.194152,35.906,-404.308519,-404.299273,-404.298329,-404.342264,9
59234,CC(C)C1C2OC2C1C,1.7604,84.71,-0.2474,0.0787,0.3261,0.204358,36.92,-388.257557,-388.247864,-388.24692,-388.291971,9
59235,CC(C)C1C2OC2C1O,1.7422,77.55,-0.2503,0.0743,0.3247,0.181176,35.288,-424.190685,-424.181463,-424.180519,-424.224513,9
59236,CC(O)C1C(C)C2CN12,0.2883,81.08,-0.2276,0.0707,0.2983,0.193652,36.371,-404.299811,-404.290295,-404.289351,-404.333825,9
59237,CC(O)C1C(O)C2CN12,2.2613,74.29,-0.2423,0.0481,0.2904,0.169951,35.094,-440.229088,-440.219796,-440.218852,-440.263044,9
59238,CC(O)C1C2CC2C1C,1.1607,85.05,-0.2496,0.0755,0.3251,0.20488,37.4,-388.263821,-388.254127,-388.253183,-388.297959,9
59239,CC(O)C1C2CC2C1O,2.5567,77.82,-0.2431,0.0577,0.3008,0.182654,35.188,-424.194205,-424.185326,-424.184382,-424.227207,9
59240,CC(O)C1C2CN2C1C,1.747,81.06,-0.2262,0.0659,0.2921,0.193409,36.491,-404.302182,-404.292639,-404.291695,-404.336219,9
59241,CC(O)C1C2NC2C1C,1.4458,81.85,-0.2248,0.0781,0.3029,0.193475,36.615,-404.303907,-404.29434,-404.293396,-404.337996,9
59242,CC(O)C1C2NC2C1O,3.8873,74.14,-0.2392,0.0653,0.3045,0.172019,33.082,-440.240599,-440.232342,-440.231398,-440.272992,9
59243,CC(O)C1C2OC2C1C,1.0077,77.96,-0.249,0.0735,0.3225,0.180649,35.84,-424.188261,-424.178783,-424.177839,-424.222359,9
59244,CC(O)C1C2OC2C1O,3.1204,70.17,-0.251,0.074,0.3249,0.159011,32.68,-460.121794,-460.113533,-460.112589,-460.154245,9
59245,CC(C)C1C2CC=CC12,0.1752,89.73,-0.2222,0.0222,0.2444,0.206375,35.344,-351.161204,-351.152194,-351.15125,-351.194775,9
59246,CC(C)C1C2OC=NC12,1.421,77.58,-0.24,0.0146,0.2547,0.171362,32.448,-403.149067,-403.140511,-403.139567,-403.182798,9
59247,CC(O)C1C2C=CCN12,1.4132,79.45,-0.2155,0.01,0.2254,0.171255,33.2,-403.122597,-403.11406,-403.113116,-403.155647,9
59248,CC(O)C1C2CC=CC12,1.5781,82.75,-0.2261,0.0215,0.2476,0.182851,34.169,-387.0856,-387.076803,-387.075859,-387.119128,9
59249,CC(O)C1C2OC=NC12,2.7994,70.68,-0.2455,0.0117,0.2571,0.147716,31.316,-439.071762,-439.063426,-439.062482,-439.105317,9
59250,CN(C)C1C2OC=NC12,1.7551,75.17,-0.2173,0.0201,0.2374,0.159736,31.306,-419.180592,-419.172257,-419.171313,-419.213601,9
59251,CC(C)C1C2CCC12C,0.2559,93.01,-0.2377,0.0841,0.3218,0.22815,38.887,-352.342487,-352.33239,-352.331445,-352.377102,9
59252,CC(C)C1C2CCC12O,1.3893,85.71,-0.2266,0.0765,0.3031,0.204662,37.602,-388.266441,-388.256717,-388.255772,-388.300773,9
59253,CC(C)C1C2COC12C,1.4588,85.93,-0.2272,0.0797,0.3069,0.203948,37.426,-388.262223,-388.252307,-388.251362,-388.296875,9
59254,CC(C)C1C2OCC12C,1.6908,85.75,-0.2276,0.077,0.3045,0.20393,37.358,-388.257956,-388.24803,-388.247086,-388.292722,9
59255,CC(C)C1C2OCC12O,1.1439,78.55,-0.2242,0.0621,0.2863,0.18048,36.048,-424.179431,-424.169927,-424.168983,-424.213685,9
59256,CC(O)C1C2CCC12C,1.5281,85.97,-0.2373,0.0766,0.3139,0.204491,37.791,-388.267314,-388.257359,-388.256415,-388.302198,9
59257,CC(O)C1C2CCC12O,1.1249,78.43,-0.2402,0.0693,0.3095,0.181043,36.535,-424.19034,-424.180782,-424.179838,-424.224596,9
59258,CC(O)C1C2COC12C,1.6596,79.1,-0.2288,0.0764,0.3052,0.18046,36.212,-424.186036,-424.176375,-424.17543,-424.22049,9
59259,CC(O)C1C2OCC12C,2.5575,78.68,-0.2296,0.0704,0.3,0.180567,36.143,-424.182788,-424.173115,-424.172171,-424.217403,9
59260,CC(O)C1C2OCC12O,2.1419,71.41,-0.2268,0.0601,0.2869,0.157089,34.831,-460.104268,-460.095031,-460.094086,-460.138319,9
59261,CC(O)C1N2CCC12C,0.3435,82.09,-0.225,0.0715,0.2966,0.192843,36.994,-404.305828,-404.296039,-404.295095,-404.340397,9
59262,CC(C)C1C2CCCC12,0.2362,91.67,-0.2552,0.0754,0.3306,0.230258,36.928,-352.366737,-352.357144,-352.3562,-352.401356,9
59263,CC(C)C1C2CCOC12,1.397,84.97,-0.2321,0.0826,0.3147,0.206265,35.256,-388.284966,-388.275727,-388.274783,-388.319159,9
59264,CC(C)C1C2COCC12,1.4178,84.91,-0.2435,0.0781,0.3216,0.206546,35.14,-388.28934,-388.280182,-388.279238,-388.323156,9
59265,CC(C)C1C2OCOC12,1.0231,77.92,-0.2453,0.0862,0.3315,0.182151,33.637,-424.205862,-424.196899,-424.195955,-424.240082,9
59266,CC(C)N1C2COCC12,0.6901,82.15,-0.2205,0.0811,0.3016,0.194429,34.384,-404.326686,-404.317709,-404.316765,-404.360184,9
59267,CC(O)C1C2CCCC12,1.4064,84.7,-0.2488,0.0746,0.3235,0.207194,35.577,-388.291824,-388.282623,-388.281679,-388.326077,9
59268,CC(O)C1C2CCCN12,1.4576,81.21,-0.222,0.0726,0.2946,0.195243,34.824,-404.329279,-404.320151,-404.319206,-404.363277,9
59269,CC(O)C1C2CCOC12,2.0545,77.68,-0.2415,0.075,0.3165,0.183827,33.243,-424.210918,-424.202419,-424.201474,-424.244055,9
59270,CC(O)C1C2COCC12,2.724,77.94,-0.244,0.0711,0.3151,0.183084,33.929,-424.214335,-424.205409,-424.204465,-424.248218,9
59271,CC(O)C1C2OCOC12,2.2738,70.83,-0.2451,0.0725,0.3176,0.158686,32.429,-460.128943,-460.120284,-460.11934,-460.162678,9
59272,CN(C)C1C2OCOC12,1.391,75.11,-0.2094,0.0788,0.2882,0.170506,32.608,-440.235319,-440.226478,-440.225534,-440.269065,9
59273,CC(C)C1C=CC2CC12,0.2016,90.38,-0.2243,0.0219,0.2462,0.20637,35.43,-351.15954,-351.150573,-351.149629,-351.193087,9
59274,CC(C)C1C=CC2NC12,1.3862,86.9,-0.2299,0.0143,0.2442,0.194961,34.62,-367.19859,-367.189734,-367.18879,-367.23216,9
59275,CC(C)C1C=CC2OC12,1.6535,82.77,-0.2436,0.0005,0.2441,0.182228,33.853,-387.082291,-387.073529,-387.072584,-387.1159,9
59276,CC(O)C1C=CC2CC12,1.2987,83.35,-0.2264,0.0172,0.2436,0.182813,34.252,-387.085375,-387.076659,-387.075714,-387.118636,9
59277,CC(O)C1C=CC2CN12,2.4069,79.75,-0.2273,0.0034,0.2307,0.171459,33.014,-403.124843,-403.116453,-403.115509,-403.157671,9
59278,CC(O)C1C=CC2NC12,2.0655,79.87,-0.232,0.0102,0.2422,0.171491,33.389,-403.124834,-403.116282,-403.115337,-403.157958,9
59279,CC(O)C1C=CC2OC12,3.012,75.74,-0.244,-0.0037,0.2404,0.15867,32.657,-423.008019,-422.999544,-422.9986,-423.041157,9
59280,CC(C)C1C=CCC1=O,2.434,84.46,-0.2368,-0.0172,0.2196,0.181632,34.994,-387.130253,-387.120992,-387.120048,-387.164696,9
59281,CC(C)C1C=CNC1=O,3.0752,80.85,-0.2155,-0.0033,0.2122,0.170877,34.586,-403.202889,-403.193763,-403.192819,-403.236841,9
59282,CC(C)C1N=CNC1=N,3.4658,82.23,-0.2315,-0.0055,0.226,0.171634,34.401,-399.36184,-399.352687,-399.351743,-399.39582,9
59283,CC(C)C1N=CNC1=O,2.4507,76.89,-0.2449,-0.0179,0.227,0.159645,33.219,-419.266507,-419.257601,-419.256657,-419.300273,9
59284,CC(C)C1N=COC1=O,1.7271,72.36,-0.2714,-0.0292,0.2422,0.147258,31.877,-439.142437,-439.133794,-439.13285,-439.176041,9
59285,CC(C)N1C=CCC1=O,3.0754,81.71,-0.2067,0.0013,0.2081,0.170472,34.318,-403.205346,-403.19616,-403.195216,-403.239604,9
59286,CC(C)N1C=NCC1=N,1.2792,82.13,-0.2182,-0.002,0.2162,0.17178,33.824,-399.363603,-399.354461,-399.353517,-399.398214,9
59287,CC(C)N1C=NCC1=O,2.8327,77.12,-0.242,-0.014,0.228,0.159471,32.884,-419.266238,-419.257271,-419.256327,-419.300431,9
59288,CC(O)C1C=CCC1=O,2.1601,76.46,-0.246,-0.0249,0.2211,0.158222,33.554,-423.057633,-423.048719,-423.047775,-423.091708,9
59289,CC(O)C1C=CNC1=O,2.6457,72.86,-0.2203,-0.0081,0.2123,0.147712,32.926,-439.130166,-439.121488,-439.120544,-439.163619,9
59290,CC(O)C1N=CNC1=N,5.1758,75.02,-0.2386,-0.0163,0.2222,0.148641,32.414,-435.294383,-435.285831,-435.284887,-435.327576,9
59291,CC(O)C1N=CNC1=O,2.0684,68.83,-0.2506,-0.0214,0.2292,0.136372,31.717,-455.192568,-455.184038,-455.183094,-455.225989,9
59292,CC(O)C1N=COC1=O,1.1,64.5,-0.2751,-0.0322,0.2429,0.123931,30.429,-475.068106,-475.059833,-475.058889,-475.101262,9
59293,CN(C)C1C=CCC1=O,2.5545,81.95,-0.2102,-0.0193,0.1909,0.17013,33.86,-403.156007,-403.146954,-403.14601,-403.190089,9
59294,CN(C)C1C=CNC1=O,3.1213,78.32,-0.2079,-0.0112,0.1967,0.159262,33.445,-419.227427,-419.218522,-419.217578,-419.261091,9
59295,CC(C)C1C=CCC1C,0.1383,93.84,-0.2321,0.0278,0.2599,0.229008,38.542,-352.377955,-352.368107,-352.367163,-352.412057,9
59296,CC(C)C1C=CCC1O,1.3455,86.93,-0.2443,0.0181,0.2624,0.20546,37.247,-388.307536,-388.297928,-388.296984,-388.341607,9
59297,CC(C)C1N=COC1C,1.5977,82.04,-0.244,0.0226,0.2667,0.193989,35.94,-404.376114,-404.366558,-404.365614,-404.410272,9
59298,CC(O)C1C=CCC1C,1.3046,86.87,-0.2337,0.023,0.2567,0.205425,37.419,-388.305409,-388.295706,-388.294762,-388.339613,9
59299,CC(O)C1C=CCC1O,2.5272,79.92,-0.2393,0.0234,0.2626,0.182652,35.309,-424.237176,-424.228056,-424.227112,-424.270955,9
59300,CC(O)C1N=COC1C,0.9936,75.05,-0.243,0.0206,0.2636,0.170488,34.725,-440.304588,-440.295259,-440.294315,-440.338747,9
59301,CC(C)C1CC(=O)C1C,2.8312,85.56,-0.235,-0.0124,0.2226,0.203521,38.376,-388.309691,-388.299403,-388.298459,-388.344753,9
59302,CC(C)C1CC(=O)C1O,2.0806,78.86,-0.251,-0.0275,0.2235,0.180127,36.999,-424.23664,-424.226667,-424.225723,-424.271448,9
59303,CC(C)C1CC(=O)N1C,3.799,83.49,-0.238,0.0385,0.2765,0.192816,37.163,-404.383939,-404.373701,-404.372756,-404.419213,9
59304,CC(C)C1NC(=O)C1C,3.7394,82.83,-0.2414,0.0381,0.2795,0.192681,37.771,-404.38265,-404.372291,-404.371347,-404.418356,9
59305,CC(C)C1NC(=O)C1O,2.6599,76.03,-0.2494,0.0214,0.2707,0.169195,36.493,-440.309665,-440.299624,-440.29868,-440.344668,9
59306,CC(C)C1OC(=N)C1C,2.7381,83.91,-0.257,0.0311,0.2881,0.192892,37.212,-404.365838,-404.355786,-404.354842,-404.400813,9
59307,CC(C)C1OC(=N)C1N,1.5024,80.59,-0.2473,0.0211,0.2685,0.182201,36.76,-420.410293,-420.400347,-420.399403,-420.445091,9
59308,CC(C)C1OC(=N)C1O,1.3092,76.84,-0.2685,0.0134,0.2819,0.169166,36.044,-440.28929,-440.279359,-440.278415,-440.324295,9
59309,CC(C)C1OC(=O)C1C,4.1349,78.74,-0.2673,0.0138,0.281,0.180906,36.18,-424.270554,-424.260658,-424.259714,-424.3054,9
59310,CC(C)C1OC(=O)C1N,3.0831,75.44,-0.2459,0.004,0.2499,0.170189,35.76,-440.314163,-440.304387,-440.303443,-440.348809,9
59311,CC(C)C1OC(=O)C1O,2.8382,71.86,-0.2664,-0.0031,0.2634,0.157115,35.037,-460.191694,-460.181918,-460.180974,-460.22655,9
59312,CC(C)N1CC(=O)C1C,2.645,84.16,-0.2283,-0.0207,0.2076,0.191291,37.568,-404.353156,-404.343015,-404.342071,-404.388053,9
59313,CC(O)C1CC(=O)C1C,3.6489,79.28,-0.2342,-0.0158,0.2183,0.179771,37.238,-424.239157,-424.229059,-424.228115,-424.274471,9
59314,CC(O)C1CC(=O)C1O,1.9803,72.42,-0.2354,-0.0312,0.2042,0.156172,36.049,-460.157548,-460.147654,-460.14671,-460.192627,9
59315,CC(O)C1CC(=O)N1C,5.1908,77.08,-0.2347,0.0458,0.2805,0.169187,35.934,-440.30939,-440.299346,-440.298401,-440.344849,9
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59318,CC(O)C1NC(=O)C1O,1.3529,68.41,-0.251,0.0169,0.2679,0.145506,35.388,-476.231783,-476.221887,-476.220943,-476.266949,9
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59320,CC(O)C1OC(=N)C1N,3.8623,73.33,-0.2425,0.0194,0.2619,0.158389,35.601,-456.332903,-456.323214,-456.32227,-456.367489,9
59321,CC(O)C1OC(=N)C1O,0.374,68.91,-0.2671,0.008,0.2751,0.1458,34.652,-476.211639,-476.202074,-476.20113,-476.246423,9
59322,CC(O)C1OC(=O)C1C,3.8681,71.65,-0.2701,0.0111,0.2812,0.157219,35.053,-460.195542,-460.185827,-460.184883,-460.23029,9
59323,CC(O)C1OC(=O)C1N,4.679,68.23,-0.2532,0.0015,0.2547,0.146403,34.593,-476.237283,-476.227744,-476.2268,-476.271788,9
59324,CC(O)C1OC(=O)C1O,1.9457,64.12,-0.2702,-0.0088,0.2614,0.133809,33.618,-496.114238,-496.104861,-496.103917,-496.148793,9
59325,CC(C)C1CC(=O)C=C1,3.7175,85.89,-0.2348,-0.0431,0.1917,0.182139,34.798,-387.137274,-387.128052,-387.127108,-387.171624,9
59326,CC(C)C1NC(=O)C=C1,4.405,82.21,-0.2405,-0.0269,0.2136,0.170962,34.478,-403.206229,-403.197056,-403.196112,-403.240347,9
59327,CC(C)C1OC(=O)C=C1,4.7192,78.4,-0.2668,-0.0435,0.2233,0.158785,32.901,-423.086667,-423.077862,-423.076918,-423.12037,9
59328,CC(O)C1CC(=O)C=C1,4.9695,78.56,-0.2306,-0.0382,0.1925,0.158527,33.601,-423.063121,-423.054113,-423.053168,-423.097262,9
59329,CC(O)C1NC(=O)C=C1,4.5134,74.98,-0.2422,-0.0256,0.2166,0.147414,33.254,-439.132487,-439.123592,-439.122648,-439.166203,9
59330,CC(O)C1OC(=N)C=C1,3.2028,77.13,-0.2422,-0.0326,0.2096,0.147262,32.762,-439.106873,-439.098132,-439.097187,-439.140463,9
59331,CC(C)C1CC(C1)(C)C,0.0276,96.56,-0.2741,0.0819,0.3561,0.250342,42.158,-353.569145,-353.558217,-353.557273,-353.604494,9
59332,CC(C)C1CC(C)(C)O1,1.4297,89.0,-0.2378,0.0778,0.3156,0.22642,40.664,-389.500094,-389.489376,-389.488431,-389.535407,9
59333,CC(C)C1CC(C)(O)C1,1.3109,89.46,-0.251,0.0746,0.3256,0.226674,41.057,-389.497908,-389.487227,-389.486283,-389.533063,9
59334,CC(O)C1CC(C)(C)C1,1.461,89.34,-0.2543,0.0741,0.3284,0.226625,41.063,-389.494728,-389.483975,-389.483031,-389.530147,9
59335,CC(O)C1CC(C)(C)O1,1.6335,82.0,-0.249,0.0734,0.3224,0.203447,38.939,-425.43085,-425.42064,-425.419696,-425.465614,9
59336,CC(O)C1CC(C)(O)C1,2.0658,82.27,-0.2509,0.071,0.3219,0.203022,39.94,-425.423327,-425.41283,-425.411886,-425.458485,9
59337,CC(C)C1CC(C)C1=O,2.524,86.85,-0.2329,-0.0154,0.2175,0.203491,38.333,-388.317567,-388.307161,-388.306217,-388.353067,9
59338,CC(C)C1CC(O)C1=O,2.1987,79.46,-0.2466,-0.0268,0.2198,0.179956,37.117,-424.239074,-424.228897,-424.227953,-424.274286,9
59339,CC(C)C1CN(C)C1=O,3.3967,84.95,-0.2405,0.0379,0.2784,0.192979,37.044,-404.385125,-404.374789,-404.373845,-404.420573,9
59340,CC(C)C1NC(C)C1=O,2.4244,83.73,-0.2392,-0.023,0.2161,0.192189,37.626,-404.358783,-404.348562,-404.347618,-404.394038,9
59341,CC(C)C1OC(C)C1=O,0.996,79.86,-0.2492,-0.0296,0.2197,0.179427,36.799,-424.241087,-424.230919,-424.229975,-424.276418,9
59342,CC(C)N1CC(C)C1=O,3.3888,83.92,-0.2352,0.037,0.2722,0.192959,37.07,-404.386732,-404.376438,-404.375494,-404.422843,9
59343,CC(C)N1CC(O)C1=O,2.5771,76.65,-0.2401,0.0228,0.2629,0.169297,35.877,-440.306986,-440.29688,-440.295936,-440.343138,9
59344,CC(O)C1CC(C)C1=O,2.339,79.0,-0.2407,-0.0222,0.2185,0.180478,36.7,-424.244962,-424.235023,-424.234079,-424.279997,9
59345,CC(O)C1CC(O)C1=O,2.1181,71.85,-0.2507,-0.0341,0.2166,0.156974,35.42,-460.166634,-460.156959,-460.156015,-460.201344,9
59346,CC(O)C1CN(C)C1=O,2.5338,77.03,-0.2442,0.0305,0.2747,0.169921,35.473,-440.312554,-440.302669,-440.301725,-440.347568,9
59347,CC(O)C1NC(C)C1=O,2.451,75.69,-0.238,-0.0288,0.2092,0.168748,36.235,-440.28265,-440.272785,-440.271841,-440.317753,9
59348,CC(O)C1OC(C)C1=O,1.8445,72.06,-0.2519,-0.0361,0.2158,0.156261,35.291,-460.164312,-460.154562,-460.153618,-460.199279,9
59349,CC1CC(N(C)C)C1=O,2.6339,84.23,-0.2116,-0.0191,0.1925,0.191956,37.194,-404.345496,-404.335344,-404.3344,-404.380573,9
59350,CN(C)C1CC(O)C1=O,1.9428,76.41,-0.2061,-0.0286,0.1775,0.168651,36.047,-440.265429,-440.255456,-440.254512,-440.30047,9
59351,CN(C)C1CN(C)C1=O,2.8161,81.39,-0.2026,0.0331,0.2357,0.181669,35.974,-420.411378,-420.40123,-420.400285,-420.446683,9
59352,CC(C)C1CC(C)C1C,0.1114,96.03,-0.2731,0.0759,0.349,0.25096,41.796,-353.56426,-353.553351,-353.552407,-353.59955,9
59353,CC(C)C1CC(C)C1O,1.3329,89.04,-0.2497,0.0575,0.3072,0.227052,40.757,-389.491657,-389.480787,-389.479842,-389.527339,9
59354,CC(C)C1CC(O)C1C,1.2438,88.79,-0.2507,0.0719,0.3226,0.227155,40.761,-389.490191,-389.479381,-389.478437,-389.525561,9
59355,CC(C)C1CC(O)C1O,1.0067,81.64,-0.2475,0.0541,0.3016,0.204173,38.974,-425.419999,-425.409631,-425.408687,-425.455153,9
59356,CC(C)C1OC(C)C1C,1.5539,89.1,-0.2374,0.0778,0.3151,0.227001,40.247,-389.493536,-389.482755,-389.481811,-389.529203,9
59357,CC(C)C1OC(C)C1O,0.3876,81.87,-0.2475,0.0521,0.2996,0.203508,38.964,-425.42084,-425.410304,-425.40936,-425.456555,9
59358,CC(O)C1CC(C)C1C,1.4389,88.84,-0.2529,0.0697,0.3226,0.227361,40.665,-389.491,-389.480275,-389.47933,-389.526257,9
59359,CC(O)C1CC(C)C1O,2.8291,81.94,-0.2449,0.054,0.2988,0.204414,38.816,-425.421152,-425.410891,-425.409947,-425.456334,9
59360,CC(O)C1CC(O)C1C,2.6571,81.74,-0.2473,0.0668,0.3141,0.203771,39.516,-425.416421,-425.405881,-425.404937,-425.451584,9
59361,CC(O)C1CC(O)C1O,0.9971,74.23,-0.251,0.0502,0.3011,0.180961,37.668,-461.341653,-461.331591,-461.330646,-461.376691,9
59362,CC(O)C1OC(C)C1C,1.0439,81.74,-0.2384,0.0697,0.3081,0.203421,39.074,-425.419406,-425.40882,-425.407876,-425.455281,9
59363,CC(O)C1OC(C)C1O,3.3952,74.48,-0.2449,0.0541,0.299,0.180141,37.612,-461.343429,-461.3332,-461.332256,-461.378798,9
59364,CC(C)C1CC(C)C=C1,0.1341,95.31,-0.2339,0.0272,0.2611,0.228664,38.734,-352.383226,-352.373126,-352.372182,-352.418152,9
59365,CC(C)C1CC(O)C=C1,1.7093,87.66,-0.2443,0.0136,0.258,0.205373,37.408,-388.307916,-388.298127,-388.297183,-388.342675,9
59366,CC(C)C1OC(C)C=C1,1.3159,88.41,-0.2292,0.0165,0.2457,0.204316,37.366,-388.31069,-388.300764,-388.29982,-388.345663,9
59367,CC(O)C1CC(C)C=C1,1.448,87.29,-0.2424,0.016,0.2584,0.205859,37.133,-388.311037,-388.3014,-388.300456,-388.345212,9
59368,CC(O)C1CC(O)C=C1,2.4119,79.71,-0.2441,0.002,0.2461,0.182765,35.242,-424.238472,-424.229445,-424.228501,-424.271786,9
59369,CC(O)C1OC(C)C=C1,0.8846,81.03,-0.2288,0.0165,0.2452,0.180803,36.158,-424.236764,-424.227117,-424.226172,-424.271359,9
59370,CC(C)C1CC(C1)C#C,0.8463,92.38,-0.2529,0.0533,0.3062,0.203826,38.574,-351.122685,-351.112483,-351.111539,-351.157905,9
59371,CC(C)C1CC(C1)C#N,4.2623,86.98,-0.2986,0.0342,0.3328,0.193657,36.436,-367.231761,-367.221922,-367.220978,-367.266843,9
59372,CC(C)C1CC(N1)C#N,5.1372,83.87,-0.246,0.0183,0.2643,0.182373,35.817,-383.269392,-383.259671,-383.258727,-383.304238,9
59373,CC(C)C1CC(O1)C#C,1.6756,85.37,-0.2512,0.0244,0.2756,0.180075,36.811,-387.044742,-387.034777,-387.033833,-387.08018,9
59374,CC(C)C1CC(O1)C#N,4.4839,79.85,-0.2757,0.003,0.2787,0.169764,34.775,-403.150758,-403.141131,-403.140187,-403.186093,9
59375,CC(C)N1CC(C1)C#N,3.7642,85.09,-0.2335,0.0249,0.2583,0.182098,35.401,-383.269331,-383.259739,-383.258795,-383.303942,9
59376,CC(O)C1CC(C1)C#C,1.6307,85.91,-0.2533,0.0492,0.3025,0.180388,37.418,-387.048128,-387.038169,-387.037225,-387.083076,9
59377,CC(O)C1CC(C1)C#N,4.4649,80.33,-0.2772,0.0287,0.3058,0.170299,35.216,-403.15676,-403.147194,-403.14625,-403.191546,9
59378,CC(O)C1CC(N1)C#N,6.525,76.68,-0.2445,0.0225,0.267,0.158891,34.514,-419.197072,-419.187617,-419.186672,-419.231652,9
59379,CC(O)C1CC(O1)C#C,1.2779,78.24,-0.2596,0.0176,0.2773,0.157097,35.136,-422.974569,-422.965105,-422.964161,-423.009265,9
59380,CC(O)C1CC(O1)C#N,3.2503,72.78,-0.2778,-0.0031,0.2747,0.14668,33.194,-439.079951,-439.070797,-439.069853,-439.114557,9
59381,CC(C)C1CC(C1)C=O,3.139,87.27,-0.2439,-0.0177,0.2263,0.203694,37.466,-388.300637,-388.290387,-388.289443,-388.336539,9
59382,CC(C)C1CC(O1)C=O,3.0406,79.54,-0.2452,-0.0326,0.2125,0.179844,35.793,-424.224042,-424.21402,-424.213076,-424.260033,9
59383,CC(C)C1CN(C1)C=O,4.4122,85.4,-0.2378,0.0282,0.266,0.19319,36.143,-404.368889,-404.358767,-404.357823,-404.405126,9
59384,CC(O)C1CC(C1)C=O,3.6549,80.41,-0.246,-0.0225,0.2235,0.180391,36.156,-424.2258,-424.215874,-424.21493,-424.261388,9
59385,CC(O)C1CC(O1)C=O,1.4092,72.04,-0.2494,-0.0353,0.2141,0.15668,34.137,-460.153348,-460.143801,-460.142857,-460.188801,9
59386,CC(O)C1CN(C1)C=O,5.1623,78.33,-0.2396,0.0265,0.2662,0.169603,34.958,-440.293725,-440.283814,-440.28287,-440.329944,9
59387,CC(C)C1CC1(C)C#C,0.9108,93.38,-0.2356,0.0575,0.2931,0.202495,40.688,-351.123396,-351.112617,-351.111673,-351.158677,9
59388,CC(C)C1CC1(C)C#N,4.3975,87.71,-0.2764,0.0388,0.3153,0.192318,38.497,-367.232486,-367.222043,-367.221099,-367.267746,9
59389,CC(C)C1CC1(N)C#N,5.0861,84.22,-0.2468,0.0301,0.2768,0.181097,38.27,-383.271613,-383.261213,-383.260268,-383.306783,9
59390,CC(C)C1CC1(O)C#C,1.073,86.59,-0.2385,0.0353,0.2738,0.178747,39.421,-387.047099,-387.036614,-387.03567,-387.082187,9
59391,CC(C)C1CC1(O)C#N,3.7594,81.02,-0.2765,0.0157,0.2922,0.168607,37.207,-403.153879,-403.143802,-403.142857,-403.188747,9
59392,CC(C)C1NC1(C)C#C,0.9425,90.2,-0.2351,0.0391,0.2742,0.191064,39.862,-367.16811,-367.157388,-367.156444,-367.203605,9
59393,CC(C)C1NC1(C)C#N,3.2817,84.65,-0.2657,0.0184,0.2841,0.180804,37.734,-383.275166,-383.26479,-383.263846,-383.310556,9
59394,CC(C)C1OC1(C)C#C,1.8112,86.15,-0.2564,0.0291,0.2855,0.178171,39.161,-387.049644,-387.038992,-387.038048,-387.085195,9
59395,CC(C)C1OC1(C)C#N,4.372,80.71,-0.2909,0.0079,0.2988,0.167867,37.1,-403.155412,-403.145114,-403.14417,-403.190732,9
59396,CC(C)N1CC1(C)C#C,1.4517,90.43,-0.2291,0.0461,0.2752,0.190295,39.877,-367.157932,-367.147326,-367.146382,-367.192981,9
59397,CC(C)N1CC1(C)C#N,4.8244,84.79,-0.2511,0.0264,0.2775,0.180076,37.768,-383.265701,-383.255432,-383.254488,-383.300618,9
59398,CC(O)C1CC1(C)C#C,1.351,86.15,-0.2386,0.0539,0.2925,0.178894,39.527,-387.048634,-387.03802,-387.037076,-387.083938,9
59399,CC(O)C1CC1(C)C#N,4.006,80.58,-0.274,0.036,0.3099,0.168854,37.255,-403.157319,-403.147129,-403.146185,-403.192378,9
59400,CC(O)C1CC1(N)C#N,5.1751,76.63,-0.2537,0.0336,0.2873,0.158024,36.839,-419.198959,-419.189038,-419.188093,-419.233546,9
59401,CC(O)C1CC1(O)C#C,2.6003,79.3,-0.2454,0.0255,0.2709,0.155688,37.759,-422.974452,-422.96443,-422.963486,-423.009081,9
59402,CC(O)C1CC1(O)C#N,3.9292,73.82,-0.2717,0.006,0.2778,0.145384,35.662,-439.080194,-439.070523,-439.069579,-439.114712,9
59403,CC(O)C1NC1(C)C#C,1.915,83.01,-0.2378,0.0366,0.2744,0.167477,38.696,-403.091919,-403.08137,-403.080426,-403.127521,9
59404,CC(O)C1NC1(C)C#N,3.1226,77.55,-0.2668,0.0162,0.2829,0.157221,36.566,-419.198679,-419.188489,-419.187545,-419.234115,9
59405,CC(O)C1OC1(C)C#C,1.0937,79.1,-0.2569,0.0258,0.2828,0.154511,38.001,-422.972702,-422.962257,-422.961313,-423.008253,9
59406,CC(O)C1OC1(C)C#N,3.7882,73.7,-0.2815,0.005,0.2865,0.144174,35.953,-439.078074,-439.067951,-439.067007,-439.113572,9
59407,CN(C)C1CC1(C)C#N,4.3965,85.25,-0.2316,0.0367,0.2683,0.180871,37.313,-383.264868,-383.254702,-383.253758,-383.299596,9
59408,CN(C)C1CC1(N)C#N,5.1385,81.71,-0.2305,0.0312,0.2616,0.170112,36.726,-399.306175,-399.296299,-399.295355,-399.34054,9
59409,CN(C)C1CC1(O)C#N,5.7111,78.16,-0.2452,0.0215,0.2666,0.157417,35.559,-419.185425,-419.175817,-419.174873,-419.219694,9
59410,CC(C)C1CC1(C)C=O,2.7962,87.49,-0.2465,-0.0194,0.2271,0.202506,39.408,-388.30651,-388.295693,-388.294749,-388.342336,9
59411,CC(C)C1CC1(O)C=O,2.5919,80.55,-0.2464,-0.0254,0.221,0.178923,38.108,-424.230942,-424.220577,-424.219633,-424.266093,9
59412,CC(C)C1NC1(C)C=O,2.2635,84.47,-0.2543,-0.0323,0.222,0.191449,38.393,-404.351766,-404.341152,-404.340207,-404.38746,9
59413,CC(C)C1OC1(C)C=O,2.7781,80.75,-0.2529,-0.0331,0.2199,0.178228,37.955,-424.23245,-424.221788,-424.220844,-424.268621,9
59414,CC(C)N1CC1(C)C=O,3.1056,84.58,-0.237,-0.0204,0.2165,0.190572,38.605,-404.342641,-404.332083,-404.331139,-404.378075,9
59415,CC(O)C1CC1(C)C=O,1.7079,80.3,-0.2498,-0.0224,0.2275,0.179191,38.102,-424.231804,-424.221266,-424.220322,-424.26741,9
59416,CC(O)C1CC1(O)C=O,3.2983,73.41,-0.254,-0.0312,0.2227,0.155857,36.488,-460.15787,-460.147951,-460.147006,-460.192608,9
59417,CC(O)C1NC1(C)C=O,1.2128,77.29,-0.2561,-0.035,0.2212,0.167836,37.243,-440.275788,-440.265343,-440.264399,-440.311616,9
59418,CC(O)C1OC1(C)C=O,2.9539,73.83,-0.256,-0.0357,0.2203,0.154641,36.772,-460.155014,-460.144581,-460.143637,-460.191138,9
59419,CC(C)C1CC11CCC1,0.1452,93.63,-0.2504,0.0848,0.3352,0.228538,38.277,-352.338048,-352.328109,-352.327164,-352.372928,9
59420,CC(C)C1CC11CCO1,1.6438,86.25,-0.2194,0.077,0.2963,0.204628,36.715,-388.260212,-388.250507,-388.249563,-388.294893,9
59421,CC(C)C1CC11COC1,1.9778,85.89,-0.2387,0.0669,0.3056,0.204808,36.461,-388.255681,-388.245984,-388.24504,-388.290398,9
59422,CC(C)C1NC11COC1,1.9979,82.57,-0.2417,0.0581,0.2998,0.193301,35.722,-404.301573,-404.291943,-404.290998,-404.336482,9
59423,CC(C)C1OC11CCC1,1.7124,86.29,-0.2533,0.0769,0.3302,0.204171,36.956,-388.274882,-388.265073,-388.264129,-388.309753,9
59424,CC(C)C1OC11COC1,2.14,78.79,-0.2518,0.0676,0.3194,0.180535,35.045,-424.186716,-424.177177,-424.176233,-424.221498,9
59425,CC(C)N1CC12COC2,1.9566,82.93,-0.2283,0.0682,0.2966,0.192649,35.845,-404.293368,-404.283811,-404.282866,-404.327916,9
59426,CC(O)C1CC11CCC1,1.353,86.55,-0.2524,0.0741,0.3266,0.204679,37.294,-388.268055,-388.258184,-388.257239,-388.303102,9
59427,CC(O)C1CC11CCO1,0.6697,79.3,-0.2223,0.0696,0.2919,0.180753,35.733,-424.190306,-424.180693,-424.179748,-424.225053,9
59428,CC(O)C1CC11COC1,2.9064,79.07,-0.2376,0.068,0.3056,0.180954,35.466,-424.185096,-424.175504,-424.17456,-424.21983,9
59429,CC(O)C1NC11CCC1,2.2045,83.03,-0.2377,0.0713,0.309,0.193362,36.48,-404.313202,-404.303497,-404.302553,-404.348187,9
59430,CC(O)C1NC11COC1,3.174,75.64,-0.2419,0.0602,0.3021,0.169526,34.683,-440.228685,-440.219212,-440.218268,-440.263535,9
59431,CC(O)C1OC11CCC1,1.2396,79.26,-0.2534,0.0663,0.3197,0.180488,35.849,-424.198476,-424.188816,-424.187872,-424.233553,9
59432,CC(O)C1OC11COC1,2.5197,71.92,-0.2525,0.0597,0.3122,0.156654,34.043,-460.112754,-460.103323,-460.102379,-460.147768,9
59433,CC(C)C1CC1C(C)=O,2.4691,87.38,-0.2398,-0.0105,0.2293,0.203136,38.996,-388.315371,-388.304703,-388.303758,-388.35135,9
59434,CC(C)C1CC1C(N)=O,3.2398,82.25,-0.2394,0.0282,0.2676,0.193031,38.502,-404.375307,-404.364923,-404.363978,-404.411132,9
59435,CC(C)C1CN1C(C)=O,3.2372,83.65,-0.24,0.0167,0.2567,0.191942,37.875,-404.36175,-404.351308,-404.350364,-404.397295,9
59436,CC(C)C1CN1C(N)=O,3.2492,79.72,-0.2418,0.0444,0.2862,0.18214,37.076,-420.426615,-420.416763,-420.415819,-420.461027,9
59437,CC(C)C1NC1C(C)=O,3.6531,84.03,-0.2387,-0.0166,0.2221,0.19157,38.225,-404.351749,-404.341177,-404.340233,-404.387803,9
59438,CC(C)C1NC1C(N)=O,4.4896,80.32,-0.2411,0.022,0.2631,0.181095,38.013,-420.422708,-420.412105,-420.41116,-420.459145,9
59439,CC(C)C1OC1C(C)=O,3.2308,80.11,-0.2491,-0.028,0.2211,0.178659,37.527,-424.233979,-424.223452,-424.222508,-424.27011,9
59440,CC(C)C1OC1C(N)=O,3.995,76.59,-0.2513,0.0074,0.2588,0.168488,37.169,-440.305113,-440.294756,-440.293812,-440.341057,9
59441,CC(C)N1CC1C(C)=O,1.6201,84.95,-0.2261,-0.0235,0.2025,0.191124,38.18,-404.348307,-404.33782,-404.336876,-404.38399,9
59442,CC(C)N1CC1C(N)=O,2.6743,80.92,-0.2235,0.0151,0.2386,0.180911,37.833,-420.420072,-420.40974,-420.408796,-420.455435,9
59443,CC([NH3+])C1CC1C([O-])=O,6.5574,75.88,-0.2409,0.0289,0.2698,0.171153,34.768,-440.310973,-440.301749,-440.300804,-440.345248,9
59444,CC([NH3+])C1NC1C([O-])=O,7.0473,72.57,-0.2375,0.0208,0.2583,0.159787,33.962,-456.349681,-456.340582,-456.339638,-456.383835,9
59445,CC([NH3+])C1OC1C([O-])=O,7.0632,68.83,-0.2505,0.0102,0.2607,0.14684,33.281,-476.228938,-476.219894,-476.21895,-476.263152,9
59446,CC(O)C1CC1C(C)=O,3.4171,80.57,-0.2444,-0.024,0.2204,0.180187,37.248,-424.241406,-424.231225,-424.230281,-424.277203,9
59447,CC(O)C1CC1C(N)=O,4.2852,75.78,-0.2339,0.0316,0.2655,0.170241,36.418,-440.309159,-440.29947,-440.298526,-440.344044,9
59448,CC(O)C1CN1C(C)=O,2.5074,76.7,-0.2469,0.0032,0.2501,0.169172,35.823,-440.295364,-440.285584,-440.28464,-440.330066,9
59449,CC(O)C1CN1C(N)=O,3.0914,72.94,-0.2446,0.0321,0.2767,0.159108,35.154,-456.361709,-456.352413,-456.351469,-456.395531,9
59450,CC(O)C1NC1C(C)=O,4.4839,76.83,-0.2388,-0.0147,0.2241,0.167945,37.07,-440.275642,-440.265269,-440.264325,-440.311816,9
59451,CC(O)C1NC1C(N)=O,4.9889,72.52,-0.2299,0.028,0.2579,0.158896,35.664,-456.347879,-456.338295,-456.337351,-456.382597,9
59452,CC(O)C1OC1C(C)=O,3.3444,73.0,-0.2503,-0.0276,0.2227,0.15505,36.358,-460.157298,-460.14698,-460.146036,-460.193444,9
59453,CC(O)C1OC1C(N)=O,5.2064,68.7,-0.2423,0.0189,0.2612,0.145875,35.042,-476.227739,-476.218184,-476.21724,-476.262487,9
59454,C[NH+](C)C1CC1C([O-])=O,6.0348,76.59,-0.2485,0.0238,0.2723,0.170369,34.498,-440.300795,-440.291533,-440.290589,-440.334751,9
59455,CC(C)C1CC1C(C)C,0.0266,96.92,-0.2636,0.0818,0.3454,0.249973,42.827,-353.561507,-353.55012,-353.549176,-353.598003,9
59456,CC(C)C1CC1C(C)O,1.4538,89.6,-0.2571,0.0746,0.3318,0.226901,41.359,-389.487417,-389.476417,-389.475472,-389.523392,9
59457,CC(C)C1OC1C(C)C,1.6914,89.64,-0.2555,0.0747,0.3302,0.225869,41.281,-389.491077,-389.479822,-389.478877,-389.527747,9
59458,CC(C)C1OC1C(C)O,1.7104,82.37,-0.2604,0.0831,0.3435,0.203134,39.396,-425.417778,-425.407128,-425.406184,-425.453656,9
59459,CC(O)C1CN1C(C)C,1.541,87.04,-0.2248,0.0703,0.2952,0.214758,40.654,-405.525238,-405.514404,-405.51346,-405.560667,9
59460,CC(O)C1CC1C(C)O,2.4946,82.49,-0.254,0.0764,0.3304,0.203434,40.173,-425.413359,-425.402611,-425.401667,-425.449144,9
59461,CC(O)C1NC1C(C)O,3.7526,79.08,-0.249,0.0636,0.3126,0.192481,38.792,-441.459665,-441.44926,-441.448316,-441.495235,9
59462,CC(O)C1OC1C(C)O,2.0823,75.33,-0.262,0.0675,0.3296,0.179594,38.226,-461.34073,-461.330355,-461.329411,-461.376369,9
59463,CC(C)C1CC1C1CC1,0.0614,94.01,-0.2433,0.0868,0.3302,0.228091,39.015,-352.337709,-352.327452,-352.326508,-352.373209,9
59464,CC(C)C1CC1C1CO1,1.5964,86.07,-0.2611,0.0825,0.3437,0.204422,37.06,-388.262014,-388.252113,-388.251168,-388.297017,9
59465,CC(C)C1CC1N1CC1,1.0976,91.2,-0.232,0.0855,0.3174,0.216245,37.949,-368.373373,-368.363329,-368.362385,-368.408576,9
59466,CC(C)C1CN1C1CC1,1.1775,91.07,-0.2234,0.0853,0.3087,0.216159,38.137,-368.372863,-368.362813,-368.361869,-368.407928,9
59467,CC(C)C1NC1C1CN1,2.659,85.99,-0.2324,0.0696,0.302,0.206245,36.781,-384.425098,-384.415282,-384.414338,-384.460032,9
59468,CC(C)C1NC1C1CO1,2.4747,83.04,-0.2464,0.0722,0.3186,0.192856,36.408,-404.303844,-404.293957,-404.293013,-404.339297,9
59469,CC(C)C1OC1C1CC1,1.8,86.97,-0.2525,0.0842,0.3367,0.204096,37.39,-388.2662,-388.256143,-388.255199,-388.301832,9
59470,CC(C)C1OC1C1CN1,1.6939,82.19,-0.244,0.0865,0.3305,0.193346,36.112,-404.307413,-404.297635,-404.296691,-404.342499,9
59471,CC(C)C1OC1C1CO1,3.2008,79.38,-0.2651,0.0666,0.3317,0.180029,35.685,-424.186452,-424.176634,-424.175689,-424.22198,9
59472,CC(C)N1CC1C1CN1,0.5934,87.65,-0.2211,0.0757,0.2968,0.205054,37.124,-384.414656,-384.404748,-384.403803,-384.449708,9
59473,CC(C)N1CC1C1CO1,1.4948,83.17,-0.2243,0.0835,0.3078,0.19249,36.204,-404.297042,-404.287323,-404.286379,-404.33177,9
59474,CC(O)C1CC1C1CC1,1.3926,86.89,-0.2435,0.0759,0.3194,0.204411,37.911,-388.262394,-388.252248,-388.251304,-388.29827,9
59475,CC(O)C1CC1C1CO1,2.4794,78.99,-0.2554,0.0748,0.3302,0.180935,35.872,-424.187541,-424.177875,-424.17693,-424.222398,9
59476,CC(O)C1CC1N1CC1,1.8086,84.09,-0.231,0.076,0.307,0.192675,36.804,-404.298278,-404.288454,-404.287509,-404.333347,9
59477,CC(O)C1CN1C1CC1,1.5347,83.19,-0.2116,0.0709,0.2825,0.192575,37.002,-404.294538,-404.284718,-404.283773,-404.329644,9
59478,CC(O)C1NC1C1CC1,2.1873,82.69,-0.2451,0.0699,0.315,0.193533,36.826,-404.30419,-404.29439,-404.293446,-404.339355,9
59479,CC(O)C1NC1C1CN1,1.9725,78.99,-0.2332,0.0676,0.3008,0.182602,35.646,-420.34907,-420.339448,-420.338504,-420.384076,9
59480,CC(O)C1NC1C1CO1,2.8209,75.13,-0.2513,0.0633,0.3146,0.169521,35.104,-440.226944,-440.217391,-440.216446,-440.261816,9
59481,CC(O)C1OC1C1CC1,0.9927,80.05,-0.2542,0.0711,0.3253,0.180489,36.246,-424.189196,-424.179361,-424.178417,-424.224663,9
59482,CC(O)C1OC1C1CN1,0.8052,75.22,-0.2453,0.0673,0.3126,0.169812,34.933,-440.230226,-440.220689,-440.219745,-440.265164,9
59483,CC(O)C1OC1C1CO1,1.9346,72.08,-0.2597,0.0706,0.3303,0.156674,34.304,-460.109846,-460.100339,-460.099395,-460.144968,9
59484,CC(C)C1CC1CC#C,0.5812,91.69,-0.2589,0.0549,0.3139,0.203382,39.467,-351.117798,-351.107311,-351.106367,-351.153304,9
59485,CC(C)C1CC1CC#N,3.8824,86.49,-0.2868,0.0353,0.3221,0.193232,37.314,-367.226719,-367.216623,-367.215678,-367.262047,9
59486,CC(C)C1CN1CC#C,1.4166,88.7,-0.2296,0.044,0.2736,0.191345,38.581,-367.147936,-367.137597,-367.136653,-367.183283,9
59487,CC(C)C1CN1CC#N,4.3853,83.51,-0.2485,0.0236,0.2721,0.181104,36.491,-383.255614,-383.245642,-383.244698,-383.290808,9
59488,CC(C)C1NC1CC#N,3.4898,82.94,-0.264,0.0333,0.2974,0.181831,36.503,-383.270857,-383.260849,-383.259905,-383.3064,9
59489,CC(C)C1OC1CC#C,1.3043,84.05,-0.2609,0.0459,0.3068,0.179246,37.875,-387.045414,-387.035085,-387.034141,-387.081262,9
59490,CC(C)C1OC1CC#N,2.3266,79.12,-0.2806,0.0246,0.3052,0.168913,35.833,-403.152885,-403.142896,-403.141952,-403.188704,9
59491,CC(C)N1CC1CC#C,1.1858,88.98,-0.2265,0.0499,0.2764,0.19127,38.664,-367.153551,-367.143228,-367.142284,-367.188808,9
59492,CC(C)N1CC1CC#N,3.989,83.49,-0.233,0.029,0.2621,0.181113,36.519,-383.255155,-383.245179,-383.244235,-383.291265,9
59493,CC(O)C1CC1CC#C,1.9094,85.37,-0.2544,0.0582,0.3126,0.179646,38.397,-387.043057,-387.032645,-387.031701,-387.078873,9
59494,CC(O)C1CC1CC#N,4.974,80.13,-0.2752,0.0391,0.3143,0.169525,36.213,-403.152347,-403.142358,-403.141414,-403.187908,9
59495,CC(O)C1CN1CC#C,1.4153,80.97,-0.2302,0.0407,0.2709,0.167998,37.386,-403.073742,-403.063647,-403.062703,-403.108739,9
59496,CC(O)C1CN1CC#N,5.4412,77.31,-0.2534,0.0278,0.2812,0.157547,35.292,-419.181328,-419.171521,-419.170577,-419.216616,9
59497,CC(O)C1NC1CC#C,2.6299,82.07,-0.2469,0.0577,0.3046,0.168311,37.542,-403.085512,-403.075204,-403.07426,-403.12163,9
59498,CC(O)C1NC1CC#N,5.4281,76.89,-0.2649,0.038,0.3029,0.158008,35.433,-419.19455,-419.184599,-419.183655,-419.230805,9
59499,CC(O)C1OC1CC#C,1.7505,78.34,-0.2592,0.0508,0.31,0.155296,36.872,-422.967302,-422.956986,-422.956042,-423.004416,9
59500,CC(O)C1OC1CC#N,5.3125,73.2,-0.2764,0.0296,0.306,0.145091,34.768,-439.07486,-439.064954,-439.06401,-439.111072,9
59501,CC(C)C1CC1CC=O,2.5351,86.8,-0.247,-0.0218,0.2252,0.203233,38.285,-388.295781,-388.28525,-388.284306,-388.332178,9
59502,CC(C)C1CC1NC=O,3.5083,83.64,-0.2477,0.024,0.2717,0.193158,37.365,-404.369291,-404.35917,-404.358225,-404.404469,9
59503,CC(C)C1CC1OC=O,3.7882,80.6,-0.271,0.0022,0.2732,0.179791,36.5,-424.23977,-424.229539,-424.228595,-424.276248,9
59504,CC(C)C1CN1CC=O,2.6988,83.46,-0.2383,-0.0239,0.2144,0.191184,37.497,-404.328386,-404.317998,-404.317054,-404.364473,9
59505,CC(C)C1OC1CC=O,0.9855,79.44,-0.2559,-0.0345,0.2213,0.179213,36.683,-424.221847,-424.211518,-424.210574,-424.258272,9
59506,CC(C)N1CC1CC=O,2.3506,83.9,-0.2315,-0.0262,0.2054,0.191059,37.528,-404.331393,-404.321013,-404.320069,-404.367512,9
59507,CC(O)C1CC1CC=O,3.7958,80.16,-0.244,-0.0168,0.2271,0.17948,37.186,-424.221107,-424.210676,-424.209732,-424.25787,9
59508,CC(O)C1CC1NC=O,4.3812,77.27,-0.2419,0.0343,0.2762,0.169872,35.821,-440.296593,-440.286783,-440.285839,-440.331966,9
59509,CC(O)C1CC1OC=N,4.5346,77.94,-0.2539,0.027,0.2809,0.168728,36.239,-440.262619,-440.252575,-440.251631,-440.298196,9
59510,CC(O)C1CC1OC=O,5.3223,73.05,-0.2691,0.0108,0.2799,0.156443,35.271,-460.165512,-460.155643,-460.154699,-460.200896,9
59511,CC(O)C1CN1CC=O,4.0657,77.14,-0.2404,-0.0195,0.2209,0.167526,36.312,-440.254388,-440.244178,-440.243233,-440.290509,9
59512,CC(O)C1NC1CC=O,4.2253,77.22,-0.2407,-0.0188,0.2218,0.168256,36.353,-440.263796,-440.253483,-440.252539,-440.300478,9
59513,CC(O)C1OC1CC=O,3.5004,73.5,-0.252,-0.0267,0.2253,0.155291,35.677,-460.145502,-460.135235,-460.134291,-460.182424,9
59514,CC(C)C1CC2(C)CC12,0.2903,93.37,-0.2402,0.0857,0.3259,0.228002,38.918,-352.343917,-352.333882,-352.332938,-352.378365,9
59515,CC(C)C1CC2(C)OC12,1.7006,86.21,-0.2426,0.0806,0.3231,0.20365,37.567,-388.271492,-388.261609,-388.260665,-388.305937,9
59516,CC(C)C1CC2(O)CC12,1.1722,85.71,-0.2452,0.0812,0.3264,0.204364,37.793,-388.266169,-388.256427,-388.255483,-388.300306,9
59517,CC(C)C1OC2(C)CC12,1.4682,86.3,-0.2276,0.0834,0.3111,0.203683,37.637,-388.267268,-388.257397,-388.256453,-388.30167,9
59518,CC(C)N1CC2(O)CC12,1.9151,83.22,-0.2031,0.0778,0.2808,0.192384,37.021,-404.3002,-404.290625,-404.289681,-404.334092,9
59519,CC(O)C1CC2(C)CC12,1.6216,86.22,-0.2387,0.0739,0.3126,0.204352,37.816,-388.268879,-388.259009,-388.258065,-388.30329,9
59520,CC(O)C1CC2(C)CN12,1.7601,82.3,-0.2249,0.0717,0.2966,0.192994,36.883,-404.30285,-404.293191,-404.292247,-404.337098,9
59521,CC(O)C1CC2(C)NC12,2.5944,83.03,-0.2194,0.0743,0.2937,0.193013,37.036,-404.310232,-404.300528,-404.299583,-404.344459,9
59522,CC(O)C1CC2(C)OC12,3.0702,79.07,-0.2438,0.0698,0.3136,0.180124,36.387,-424.19645,-424.186805,-424.185861,-424.230692,9
59523,CC(O)C1CC2(O)CC12,1.3554,78.63,-0.2442,0.072,0.3162,0.18073,36.679,-424.19115,-424.181576,-424.180632,-424.225246,9
59524,CC(O)C1OC2(C)CC12,1.2589,79.16,-0.2318,0.0691,0.3009,0.180156,36.436,-424.191046,-424.181427,-424.180483,-424.225239,9
59525,CC(C)C1CC2(C1)CC2,0.1557,94.15,-0.2593,0.085,0.3443,0.228065,38.535,-352.342929,-352.33297,-352.332026,-352.377764,9
59526,CC(C)C1CC2(CC2)O1,1.4489,86.21,-0.2231,0.0795,0.3026,0.204285,36.945,-388.268322,-388.258667,-388.257722,-388.303054,9
59527,CC(C)C1CC2(CO2)C1,1.8747,86.63,-0.2565,0.0765,0.333,0.204316,36.805,-388.269589,-388.259957,-388.259013,-388.30409,9
59528,CC(C)N1CC2(C1)CO2,2.2693,84.33,-0.2151,0.0779,0.293,0.192332,35.898,-404.303477,-404.294002,-404.293058,-404.337683,9
59529,CC(O)C1CC2(CC2)C1,1.443,86.88,-0.2526,0.0723,0.325,0.204525,37.372,-388.268367,-388.258606,-388.257662,-388.303228,9
59530,CC(O)C1CC2(CC2)O1,1.4441,79.27,-0.2339,0.0732,0.3072,0.181017,35.416,-424.198402,-424.189165,-424.188221,-424.232658,9
59531,CC(O)C1CC2(CN2)C1,2.8212,83.28,-0.2388,0.0685,0.3073,0.193492,36.384,-404.310755,-404.301219,-404.300275,-404.345288,9
59532,CC(O)C1CC2(CO2)C1,2.1524,79.68,-0.2564,0.0704,0.3268,0.18065,35.659,-424.194822,-424.185387,-424.184443,-424.229304,9
59533,CC(C)C1CC2C(C)C12,0.197,92.46,-0.2448,0.0785,0.3233,0.228601,38.484,-352.335558,-352.325644,-352.3247,-352.369921,9
59534,CC(C)C1CC2C(O)C12,1.536,85.31,-0.244,0.0751,0.3191,0.205081,37.158,-388.263272,-388.253656,-388.252712,-388.297362,9
59535,CC(C)C1OC2C(C)C12,1.4863,85.44,-0.2316,0.0789,0.3105,0.20436,37.044,-388.256991,-388.24725,-388.246306,-388.291368,9
59536,CC(C)C1OC2C(O)C12,1.5493,77.77,-0.2331,0.0669,0.3,0.181256,35.33,-424.182778,-424.173586,-424.172642,-424.216534,9
59537,CC(O)C1CC2C(C)C12,1.4677,85.39,-0.2416,0.0709,0.3125,0.205088,37.28,-388.260385,-388.250692,-388.249747,-388.294724,9
59538,CC(O)C1CC2C(C)N12,2.6432,81.83,-0.2326,0.0706,0.3033,0.193742,36.232,-404.300339,-404.290919,-404.289975,-404.334352,9
59539,CC(O)C1CC2C(O)C12,2.4864,78.22,-0.2405,0.0729,0.3134,0.18147,36.022,-424.188126,-424.178715,-424.177771,-424.222099,9
59540,CC(O)C1CC2C1N2C,2.121,82.52,-0.2305,0.0732,0.3037,0.192988,36.384,-404.29808,-404.288522,-404.287578,-404.332205,9
59541,CC(O)C1CN2C(C)C12,1.4117,81.59,-0.2222,0.0627,0.2848,0.193447,36.438,-404.297938,-404.288345,-404.287401,-404.332292,9
59542,CC(O)C1OC2C(C)C12,1.0399,78.39,-0.2356,0.0661,0.3016,0.180927,35.771,-424.180628,-424.171209,-424.170265,-424.214684,9
59543,CC(O)C1OC2C(O)C12,2.236,70.74,-0.236,0.0549,0.2909,0.157619,34.204,-460.105973,-460.097004,-460.09606,-460.139536,9
59544,CC(C)C1CC2CC12C,0.2517,92.6,-0.2396,0.0824,0.322,0.228048,38.919,-352.343181,-352.333148,-352.332204,-352.377596,9
59545,CC(C)C1CC2CC12O,1.1654,85.3,-0.2423,0.0674,0.3097,0.204165,37.912,-388.266852,-388.256996,-388.256051,-388.301229,9
59546,CC(C)C1CC2OC12C,1.7136,85.5,-0.2429,0.0801,0.323,0.203687,37.57,-388.270589,-388.260712,-388.259768,-388.305016,9
59547,CC(C)C1OC2CC12C,1.6914,85.48,-0.2278,0.0745,0.3023,0.20376,37.569,-388.262695,-388.252814,-388.251869,-388.297135,9
59548,CC(C)C1OC2CC12O,2.1602,78.32,-0.229,0.0608,0.2897,0.18008,36.455,-424.184138,-424.174533,-424.173589,-424.218301,9
59549,CC(O)C1CC2CC12C,1.4613,85.62,-0.237,0.0716,0.3086,0.204474,37.768,-388.269337,-388.259505,-388.258561,-388.303628,9
59550,CC(O)C1CC2CC12O,1.4494,78.26,-0.2405,0.068,0.3085,0.180996,36.451,-424.193836,-424.184377,-424.183433,-424.227773,9
59551,CC(O)C1CC2NC12C,2.3829,82.43,-0.2187,0.0698,0.2884,0.193102,37.003,-404.310842,-404.301185,-404.300241,-404.344908,9
59552,CC(O)C1CC2OC12C,2.9371,78.5,-0.2427,0.0682,0.3109,0.180212,36.358,-424.197063,-424.187466,-424.186521,-424.231135,9
59553,CC(O)C1CN2CC12C,2.6134,81.94,-0.2254,0.0674,0.2928,0.192804,36.89,-404.308592,-404.298852,-404.297908,-404.342956,9
59554,CC(O)C1OC2CC12C,1.1878,78.5,-0.2322,0.0649,0.2971,0.180186,36.388,-424.187284,-424.177636,-424.176692,-424.221533,9
59555,CC(O)C1OC2CC12O,0.988,71.25,-0.2356,0.0599,0.2955,0.156626,35.166,-460.109195,-460.09989,-460.098946,-460.14311,9
59556,CC(C)C1CC2CC1C2,0.0848,92.11,-0.288,0.0864,0.3744,0.231096,35.704,-352.357306,-352.348488,-352.347544,-352.39052,9
59557,CC(C)C1CC2CC1O2,1.5468,84.76,-0.242,0.0854,0.3273,0.206814,34.46,-388.278992,-388.270295,-388.269351,-388.312225,9
59558,CC(C)C1OC2CC1C2,1.4959,85.26,-0.2346,0.0894,0.3239,0.206739,34.466,-388.279194,-388.270542,-388.269598,-388.312324,9
59559,CC(O)C1CC2CC1C2,1.3922,84.97,-0.258,0.0771,0.3352,0.207438,34.594,-388.284226,-388.275607,-388.274662,-388.317268,9
59560,CC(O)C1CC2CC1O2,1.5322,77.8,-0.2418,0.0759,0.3177,0.183216,33.314,-424.206284,-424.197819,-424.196875,-424.239253,9
59561,CC(O)C1OC2CC1C2,1.0278,78.07,-0.2362,0.0749,0.3111,0.183173,33.277,-424.204715,-424.196314,-424.195369,-424.237648,9
59562,CC(C)C1CC2CC2C1,0.1913,91.91,-0.2575,0.0785,0.3359,0.230124,36.949,-352.365513,-352.356168,-352.355224,-352.399487,9
59563,CC(C)C1CC2CC2O1,1.3219,84.85,-0.2326,0.0819,0.3145,0.205943,35.496,-388.288256,-388.279101,-388.278157,-388.322222,9
59564,CC(C)C1CC2OC2C1,1.8075,84.61,-0.2534,0.0814,0.3348,0.205915,35.402,-388.293036,-388.283872,-388.282928,-388.327225,9
59565,CC(C)C1OC2CC2O1,0.8982,78.58,-0.244,0.0928,0.3368,0.181437,34.177,-424.214087,-424.205125,-424.204181,-424.247831,9
59566,CC(O)C1CC2CC2C1,1.5534,84.4,-0.2579,0.0719,0.3299,0.206757,35.764,-388.292295,-388.283188,-388.282244,-388.326089,9
59567,CC(O)C1CC2CC2O1,1.7922,77.65,-0.2416,0.0824,0.324,0.182921,33.814,-424.218617,-424.20991,-424.208966,-424.252373,9
59568,CC(O)C1CC2CN2C1,3.0215,81.0,-0.2152,0.0604,0.2756,0.195406,34.638,-404.329877,-404.320924,-404.319979,-404.363444,9
59569,CC(O)C1CC2NC2C1,2.3782,81.25,-0.2343,0.0729,0.3071,0.195523,34.854,-404.337609,-404.328736,-404.327792,-404.371104,9
59570,CC(O)C1CC2OC2C1,1.1388,77.44,-0.2511,0.0777,0.3288,0.182632,34.155,-424.223112,-424.214267,-424.213323,-424.256696,9
59571,CC(O)C1OC2CC2O1,2.094,71.4,-0.2448,0.0748,0.3196,0.157644,33.07,-460.135483,-460.126706,-460.125762,-460.169204,9
59572,CC(C)C1CC2CCC12,0.1023,92.04,-0.2586,0.0771,0.3357,0.229372,36.953,-352.339172,-352.329676,-352.328732,-352.373604,9
59573,CC(C)C1CC2COC12,1.5929,85.01,-0.2391,0.0682,0.3073,0.20568,35.141,-388.263985,-388.254792,-388.253848,-388.298127,9
59574,CC(C)C1CC2OCC12,1.7613,84.72,-0.2376,0.0722,0.3098,0.205653,35.207,-388.261739,-388.25255,-388.251605,-388.295887,9
59575,CC(C)C1OC2CCC12,1.5893,85.04,-0.2359,0.0746,0.3105,0.205594,35.351,-388.267579,-388.258382,-388.257438,-388.301639,9
59576,CC(C)C1OC2COC12,1.0079,78.08,-0.2456,0.0571,0.3026,0.181763,33.592,-424.189298,-424.180392,-424.179448,-424.223118,9
59577,CC(C)N1CC2OCC12,2.0847,83.14,-0.2117,0.0717,0.2834,0.193477,34.505,-404.299491,-404.290447,-404.289502,-404.333215,9
59578,CC(O)C1CC2CCC12,1.4483,84.94,-0.2502,0.0683,0.3185,0.20583,35.786,-388.264441,-388.255134,-388.25419,-388.298995,9
59579,CC(O)C1CC2COC12,3.0325,78.05,-0.2404,0.0629,0.3033,0.182123,33.969,-424.188138,-424.179193,-424.178249,-424.222028,9
59580,CC(O)C1CC2OCC12,2.6457,77.7,-0.2376,0.0644,0.302,0.182164,34.001,-424.187457,-424.178493,-424.177549,-424.221617,9
59581,CC(O)C1NC2COC12,3.5497,74.82,-0.2287,0.0628,0.2915,0.170712,33.443,-440.228852,-440.220056,-440.219112,-440.262448,9
59582,CC(O)C1OC2CCC12,1.0665,77.94,-0.2376,0.064,0.3016,0.181977,34.196,-424.191783,-424.182778,-424.181834,-424.225883,9
59583,CC(O)C1OC2CNC12,2.0447,74.92,-0.2238,0.0655,0.2893,0.170714,33.509,-440.230555,-440.22176,-440.220816,-440.264109,9
59584,CC(O)C1OC2COC12,1.9622,71.09,-0.2491,0.053,0.3021,0.158252,32.378,-460.112533,-460.103906,-460.102962,-460.146033,9
59585,CC(C)C1CC=C(C)C1,0.2375,95.32,-0.2238,0.0359,0.2598,0.22843,38.931,-352.389552,-352.379355,-352.37841,-352.424386,9
59586,CC(C)C1CN=C(C)O1,1.4539,83.41,-0.2379,0.0331,0.271,0.193409,36.317,-404.390217,-404.380304,-404.37936,-404.425342,9
59587,CC(O)C1CC=C(C)C1,1.2606,88.15,-0.2258,0.0344,0.2602,0.204818,37.797,-388.316231,-388.306208,-388.305264,-388.35112,9
59588,CC(O)C1CN=C(C)O1,2.0333,75.87,-0.245,0.0273,0.2722,0.170308,34.769,-440.316909,-440.307456,-440.306512,-440.351369,9
59589,CC(C)C1CC=CC1=O,3.3386,84.89,-0.2332,-0.0437,0.1895,0.182324,34.638,-387.137187,-387.128024,-387.12708,-387.171452,9
59590,CC(C)N1CC=CC1=O,3.9372,81.18,-0.2345,-0.0244,0.2101,0.17108,33.824,-403.203969,-403.194922,-403.193978,-403.237981,9
59591,CC(O)C1CC=CC1=O,2.8991,77.14,-0.2419,-0.0491,0.1928,0.159173,33.079,-423.066588,-423.057831,-423.056887,-423.100255,9
59592,CC(C)C1CC=CC1C,0.1186,93.27,-0.2348,0.0287,0.2635,0.228959,38.623,-352.379173,-352.369279,-352.368335,-352.413243,9
59593,CC(C)C1CC=CC1O,1.4804,85.61,-0.2415,0.0135,0.255,0.205675,37.29,-388.303209,-388.293534,-388.29259,-388.337343,9
59594,CC(C)C1OC=NC1C,1.6813,81.31,-0.2422,0.0236,0.2658,0.194168,35.862,-404.374583,-404.365036,-404.364091,-404.408745,9
59595,CC(O)C1CC=CC1C,1.3351,86.25,-0.2365,0.0277,0.2642,0.205526,37.387,-388.307159,-388.297491,-388.296546,-388.341166,9
59596,CC(O)C1CC=CC1O,2.886,79.28,-0.2503,0.0036,0.254,0.182881,35.226,-424.238649,-424.229568,-424.228624,-424.27229,9
59597,CC(O)C1OC=NC1C,2.1626,74.99,-0.2456,0.0226,0.2682,0.170442,34.759,-440.302879,-440.293519,-440.292574,-440.337092,9
59598,CC(C)C1CC(=O)CO1,2.0187,78.33,-0.2433,-0.0237,0.2196,0.181032,35.224,-424.258147,-424.248655,-424.247711,-424.292934,9
59599,CC(C)C1CCC(=N)O1,3.213,82.86,-0.2515,0.0316,0.2831,0.194751,35.463,-404.386756,-404.377364,-404.37642,-404.421083,9
59600,CC(C)C1CCC(=O)C1,2.945,85.81,-0.2339,-0.0116,0.2223,0.205043,36.794,-388.339851,-388.330161,-388.329217,-388.374531,9
59601,CC(C)C1CCC(=O)N1,3.9309,81.97,-0.2363,0.037,0.2733,0.195077,35.813,-404.411015,-404.401548,-404.400604,-404.445402,9
59602,CC(C)C1CCC(=O)O1,4.2497,77.87,-0.2622,0.0166,0.2788,0.182557,34.519,-424.28971,-424.28044,-424.279496,-424.324053,9
59603,CC(C)C1CNC(=O)C1,3.9171,82.54,-0.2354,0.0384,0.2738,0.194929,35.868,-404.410151,-404.400643,-404.399699,-404.444513,9
59604,CC(C)C1CNC(=O)N1,4.0832,78.14,-0.2398,0.0584,0.2982,0.18393,35.308,-420.468565,-420.459208,-420.458263,-420.502609,9
59605,CC(C)C1CNC(=O)O1,4.7909,75.01,-0.2594,0.0556,0.3149,0.171679,33.819,-440.349762,-440.340633,-440.339689,-440.383963,9
59606,CC(C)C1COC(=N)C1,3.3645,83.75,-0.2532,0.0332,0.2864,0.194626,35.521,-404.384135,-404.37471,-404.373766,-404.418456,9
59607,CC(C)C1COC(=N)O1,4.364,76.96,-0.2516,0.0573,0.3089,0.170866,33.814,-440.318831,-440.309665,-440.30872,-440.353053,9
59608,CC(C)C1COC(=O)C1,4.6176,78.41,-0.2617,0.0168,0.2785,0.182503,34.557,-424.286562,-424.277303,-424.276359,-424.320777,9
59609,CC(C)C1COC(=O)N1,5.0787,74.26,-0.2574,0.0496,0.307,0.171637,33.879,-440.347037,-440.337938,-440.336994,-440.38104,9
59610,CC(C)C1COC(=O)O1,5.1194,70.86,-0.2896,0.044,0.3336,0.15923,32.434,-460.225919,-460.217009,-460.216064,-460.260102,9
59611,CC(C)C1OCC(=N)O1,2.11,76.67,-0.2675,0.0221,0.2896,0.170414,33.998,-440.313035,-440.303789,-440.302844,-440.34735,9
59612,CC(C)C1OCC(=O)O1,2.8862,71.87,-0.2726,0.004,0.2765,0.158202,33.044,-460.214515,-460.205422,-460.204478,-460.248751,9
59613,CC(C)N1CCC(=O)C1,2.8628,83.41,-0.2218,-0.0158,0.206,0.193479,35.705,-404.374208,-404.364767,-404.363823,-404.408548,9
59614,CC(O)C1CC(=O)CO1,2.0696,72.01,-0.2467,-0.0259,0.2208,0.158022,33.571,-460.188758,-460.179772,-460.178827,-460.222701,9
59615,CC(O)C1CCC(=N)O1,2.5371,76.55,-0.2607,0.0263,0.2871,0.171352,34.052,-440.317193,-440.308177,-440.307233,-440.351136,9
59616,CC(O)C1CCC(=O)C1,4.1718,78.87,-0.2304,-0.0067,0.2236,0.181642,35.542,-424.266894,-424.257446,-424.256502,-424.301335,9
59617,CC(O)C1CCC(=O)N1,3.1404,75.84,-0.245,0.0252,0.2702,0.17174,34.286,-440.340261,-440.331205,-440.330261,-440.374184,9
59618,CC(O)C1CCC(=O)O1,3.4392,71.62,-0.2683,0.0104,0.2787,0.159183,33.11,-460.219976,-460.211101,-460.210156,-460.253855,9
59619,CC(O)C1CNC(=O)C1,4.4655,75.44,-0.2371,0.0363,0.2734,0.171209,34.768,-440.335744,-440.3264,-440.325455,-440.370116,9
59620,CC(O)C1CNC(=O)N1,3.22,71.98,-0.2509,0.0548,0.3057,0.161068,33.399,-456.398866,-456.390057,-456.389113,-456.432432,9
59621,CC(O)C1CNC(=O)O1,3.8539,67.98,-0.263,0.0503,0.3134,0.148409,32.34,-476.278951,-476.270211,-476.269267,-476.31275,9
59622,CC(O)C1COC(=N)C1,4.3609,76.27,-0.2534,0.0328,0.2862,0.17118,34.201,-440.308394,-440.299266,-440.298322,-440.342678,9
59623,CC(O)C1COC(=N)O1,3.3678,69.4,-0.2566,0.0531,0.3097,0.147753,32.199,-476.246298,-476.237538,-476.236594,-476.280323,9
59624,CC(O)C1COC(=O)C1,5.447,71.15,-0.2624,0.0168,0.2792,0.159088,33.22,-460.211049,-460.202104,-460.20116,-460.245143,9
59625,CC(O)C1COC(=O)N1,4.4973,68.17,-0.2702,0.0436,0.3138,0.148513,32.188,-476.275822,-476.267155,-476.266211,-476.309491,9
59626,CC(O)C1COC(=O)O1,4.5469,64.34,-0.2889,0.0397,0.3287,0.135826,31.056,-496.154254,-496.14565,-496.144706,-496.188356,9
59627,CC(O)C1OCC(=N)O1,2.4525,68.97,-0.2585,0.0197,0.2781,0.147167,32.555,-476.23688,-476.228068,-476.227124,-476.270663,9
59628,CC(O)C1OCC(=O)O1,2.5155,64.24,-0.2654,0.0027,0.2682,0.135025,31.542,-496.139197,-496.13057,-496.129626,-496.172829,9
59629,CC(C)C1CCC(C)=C1,0.3092,96.56,-0.224,0.0336,0.2575,0.228488,38.968,-352.389272,-352.37902,-352.378076,-352.424275,9
59630,CC(C)C1COC(C)=N1,1.0242,84.21,-0.2389,0.0301,0.269,0.193548,36.274,-404.387781,-404.377884,-404.376939,-404.422761,9
59631,CC(C)C1COC(N)=N1,1.4718,80.62,-0.2195,0.0589,0.2784,0.183191,35.831,-420.443649,-420.434085,-420.433141,-420.478175,9
59632,CC(C)C1OCC(C)=C1,1.703,89.7,-0.2242,0.0226,0.2468,0.204199,37.533,-388.312253,-388.302114,-388.30117,-388.347392,9
59633,CC(O)C1CCC(C)=C1,1.5963,88.3,-0.2321,0.0215,0.2536,0.205349,37.528,-388.3175,-388.307614,-388.30667,-388.352009,9
59634,CC(O)C1COC(C)=N1,1.223,76.53,-0.2461,0.0207,0.2667,0.170466,34.678,-440.317214,-440.307742,-440.306798,-440.351758,9
59635,CC(O)C1COC(N)=N1,2.5398,73.01,-0.2282,0.0501,0.2783,0.160208,34.164,-456.373948,-456.364868,-456.363924,-456.407896,9
59636,CC(O)C1OCC(C)=C1,1.1542,82.31,-0.2238,0.0227,0.2465,0.180662,36.347,-424.238328,-424.22845,-424.227506,-424.273148,9
59637,CC(C)C1CC(C)CO1,1.5294,88.93,-0.2371,0.0818,0.319,0.228552,38.711,-389.51474,-389.50438,-389.503436,-389.550279,9
59638,CC(C)C1CC(O)CO1,1.7584,81.54,-0.2437,0.072,0.3157,0.205122,37.275,-425.438099,-425.428147,-425.427203,-425.472967,9
59639,CC(C)C1CCC(C)C1,0.0885,96.12,-0.2956,0.0798,0.3754,0.252384,40.331,-353.590691,-353.580114,-353.57917,-353.626317,9
59640,CC(C)C1CCC(C)O1,1.1739,89.5,-0.246,0.0841,0.3301,0.228383,38.801,-389.520439,-389.510024,-389.50908,-389.556431,9
59641,CC(C)C1CCC(O)C1,1.3218,88.64,-0.2593,0.0744,0.3337,0.229278,38.772,-389.515218,-389.505163,-389.504219,-389.550329,9
59642,CC(C)C1COC(C)C1,1.5634,89.25,-0.2372,0.0809,0.3181,0.228397,38.753,-389.51485,-389.504475,-389.503531,-389.550456,9
59643,CC(C)C1COC(C)O1,1.0734,82.42,-0.2515,0.0837,0.3352,0.204361,37.211,-425.447096,-425.43692,-425.435976,-425.482645,9
59644,CC(C)C1OCC(C)O1,1.209,82.72,-0.2481,0.0901,0.3382,0.20443,37.204,-425.447695,-425.437529,-425.436585,-425.48319,9
59645,CC(O)C1CC(C)CO1,1.9409,81.81,-0.2484,0.08,0.3284,0.205534,37.071,-425.444954,-425.435096,-425.434152,-425.479799,9
59646,CC(O)C1CC(O)CO1,3.4235,74.74,-0.2434,0.0598,0.3032,0.182274,35.468,-461.368537,-461.359268,-461.358324,-461.402357,9
59647,CC(O)C1CCC(C)C1,1.2731,89.25,-0.2608,0.0766,0.3374,0.22879,39.162,-389.517269,-389.506911,-389.505967,-389.552742,9
59648,CC(O)C1CCC(C)O1,1.9402,81.67,-0.2509,0.0776,0.3285,0.205576,37.004,-425.44892,-425.439155,-425.438211,-425.483923,9
59649,CC(O)C1CCC(O)C1,2.505,81.26,-0.2546,0.0686,0.3232,0.205845,37.555,-425.442163,-425.432386,-425.431442,-425.476883,9
59650,CC(O)C1COC(C)C1,1.6122,82.17,-0.2409,0.0692,0.3101,0.20468,37.658,-425.44095,-425.430735,-425.429791,-425.476613,9
59651,CC(O)C1COC(C)O1,1.7878,74.95,-0.2621,0.079,0.3411,0.181579,35.444,-461.375191,-461.365583,-461.364639,-461.410044,9
59652,CC(O)C1OCC(C)O1,2.8324,74.58,-0.2487,0.0823,0.331,0.181408,35.654,-461.372911,-461.363209,-461.362265,-461.407858,9
59653,CC(C)C1CCC1(C)C,0.0617,95.72,-0.2735,0.0759,0.3495,0.25051,42.178,-353.566089,-353.555228,-353.554284,-353.601004,9
59654,CC(C)C1CCC1(C)O,1.3454,88.83,-0.2507,0.0739,0.3246,0.226808,41.088,-389.496104,-389.485445,-389.484501,-389.530927,9
59655,CC(C)C1COC1(C)C,1.7101,88.18,-0.2372,0.0769,0.3141,0.226627,40.561,-389.48734,-389.476588,-389.475644,-389.522822,9
59656,CC(C)C1OCC1(C)C,1.6514,88.73,-0.2395,0.0701,0.3096,0.226557,40.569,-389.490765,-389.479966,-389.479022,-389.526054,9
59657,CC(C)C1OCC1(C)O,2.2816,81.91,-0.242,0.0639,0.3059,0.202857,39.483,-425.418162,-425.407602,-425.406657,-425.453213,9
59658,CC(O)C1CCC1(C)C,1.3367,88.64,-0.2535,0.0703,0.3238,0.226997,40.992,-389.493494,-389.482827,-389.481883,-389.528393,9
59659,CC(O)C1CCC1(C)O,2.5829,81.62,-0.2545,0.0669,0.3213,0.203656,39.656,-425.42359,-425.413231,-425.412287,-425.458316,9
59660,CC(O)C1COC1(C)C,2.0636,81.32,-0.2403,0.0653,0.3056,0.202881,39.491,-425.419873,-425.409316,-425.408372,-425.455053,9
59661,CC(O)C1OCC1(C)C,1.136,81.62,-0.2408,0.0639,0.3047,0.203157,39.281,-425.416564,-425.406026,-425.405082,-425.451877,9
59662,CC(O)C1OCC1(C)O,1.2334,74.6,-0.2449,0.0593,0.3042,0.17949,38.173,-461.344432,-461.334174,-461.33323,-461.37932,9
59663,CC(C)C1CCC11CC1,0.1424,92.98,-0.2599,0.0848,0.3446,0.228348,38.484,-352.340959,-352.331083,-352.330139,-352.375284,9
59664,CC(C)C1CCC11CO1,1.7811,85.57,-0.2547,0.0749,0.3296,0.204605,36.755,-388.268622,-388.259033,-388.258089,-388.302712,9
59665,CC(C)C1COC11CC1,1.7107,85.28,-0.2232,0.0791,0.3024,0.204388,36.881,-388.261087,-388.251389,-388.250445,-388.295639,9
59666,CC(C)C1OCC11CC1,1.6499,85.48,-0.2387,0.074,0.3127,0.204494,36.757,-388.263686,-388.253963,-388.253019,-388.298148,9
59667,CC(C)C1OCC11CN1,1.9251,81.86,-0.2431,0.0636,0.3066,0.193279,35.836,-404.305546,-404.295985,-404.295041,-404.339905,9
59668,CC(C)C1OCC11CO1,1.7627,78.16,-0.2517,0.069,0.3206,0.180508,35.106,-424.188389,-424.178933,-424.177988,-424.222719,9
59669,CC(O)C1CCC11CC1,1.4792,85.93,-0.2529,0.0693,0.3221,0.204862,37.276,-388.268901,-388.259218,-388.258274,-388.30322,9
59670,CC(O)C1CCC11CN1,2.4063,82.28,-0.232,0.0607,0.2927,0.193764,36.322,-404.312463,-404.302949,-404.302005,-404.346678,9
59671,CC(O)C1CCC11CO1,2.0158,78.59,-0.2524,0.0645,0.317,0.180906,35.665,-424.196013,-424.186544,-424.1856,-424.23026,9
59672,CC(O)C1COC11CC1,2.3836,78.63,-0.2235,0.0642,0.2877,0.180726,35.753,-424.18982,-424.180348,-424.179404,-424.224192,9
59673,CC(O)C1OCC11CC1,0.9342,78.8,-0.238,0.0609,0.2989,0.180935,35.623,-424.191149,-424.181667,-424.180723,-424.225449,9
59674,CC(O)C1OCC11CN1,1.5226,75.19,-0.2401,0.0534,0.2935,0.169802,34.692,-440.233054,-440.223736,-440.222792,-440.267237,9
59675,CC(O)C1OCC11CO1,0.7698,71.59,-0.251,0.0575,0.3085,0.156987,33.96,-460.115258,-460.106071,-460.105127,-460.149315,9
59676,CC(C)C1CCC1C#C,0.6001,91.43,-0.2527,0.05,0.3027,0.204068,38.527,-351.122349,-351.112209,-351.111264,-351.157143,9
59677,CC(C)C1CCC1C#N,3.9211,86.09,-0.2973,0.0317,0.329,0.193859,36.408,-367.231502,-367.221701,-367.220757,-367.266197,9
59678,CC(C)C1CNC1C#N,4.4523,82.83,-0.2478,0.0152,0.263,0.182587,35.651,-383.265723,-383.256044,-383.2551,-383.300416,9
59679,CC(C)C1COC1C#C,1.8854,83.93,-0.2531,0.0217,0.2748,0.180237,36.734,-387.039958,-387.030037,-387.029092,-387.074833,9
59680,CC(C)C1COC1C#N,4.2098,78.6,-0.2779,0.0005,0.2784,0.169919,34.728,-403.146072,-403.13649,-403.135545,-403.180771,9
59681,CC(C)C1OCC1C#C,1.2374,84.41,-0.2494,0.0379,0.2873,0.180156,36.855,-387.045323,-387.035308,-387.034364,-387.080459,9
59682,CC(C)C1OCC1C#N,2.8905,79.22,-0.2667,0.0171,0.2838,0.169915,34.751,-403.152458,-403.142801,-403.141856,-403.187492,9
59683,CC(C)N1CCC1C#N,4.3333,84.25,-0.2375,0.0176,0.2551,0.181915,35.551,-383.268495,-383.258861,-383.257917,-383.303057,9
59684,CC(O)C1CCC1C#C,2.0267,84.41,-0.2483,0.0491,0.2974,0.180418,37.389,-387.046549,-387.036585,-387.035641,-387.081352,9
59685,CC(O)C1CCC1C#N,3.63,79.14,-0.2724,0.0345,0.3068,0.17012,35.346,-403.156979,-403.147279,-403.146334,-403.191829,9
59686,CC(O)C1CNC1C#N,5.9288,76.08,-0.251,0.0197,0.2707,0.158877,34.489,-419.189965,-419.180511,-419.179566,-419.224499,9
59687,CC(O)C1COC1C#C,2.4118,77.01,-0.2535,0.0235,0.277,0.15656,35.58,-422.963575,-422.953829,-422.952885,-422.998521,9
59688,CC(O)C1COC1C#N,5.5454,71.79,-0.2793,0.0028,0.2821,0.146201,33.582,-439.069355,-439.059947,-439.059003,-439.104124,9
59689,CC(O)C1NCC1C#N,5.9434,76.07,-0.2448,0.0288,0.2736,0.159047,34.413,-419.194806,-419.185354,-419.18441,-419.229394,9
59690,CC(O)C1OCC1C#C,1.0307,77.34,-0.2468,0.0405,0.2873,0.156611,35.639,-422.968471,-422.958698,-422.957753,-423.003513,9
59691,CC(O)C1OCC1C#N,2.595,72.03,-0.2609,0.0065,0.2674,0.146562,33.392,-439.078491,-439.069209,-439.068265,-439.112982,9
59692,CN(C)C1CCC1C#N,4.3448,83.76,-0.2226,0.0329,0.2555,0.182372,35.207,-383.261166,-383.251638,-383.250694,-383.295516,9
59693,CN(C)C1CNC1C#N,5.0486,80.33,-0.2249,0.0166,0.2414,0.170877,34.627,-399.29321,-399.283643,-399.282699,-399.328434,9
59694,CN(C)C1COC1C#C,2.2011,81.67,-0.2203,0.0215,0.2418,0.168697,35.56,-403.068362,-403.05871,-403.057766,-403.102788,9
59695,CN(C)C1COC1C#N,4.6811,76.4,-0.2347,0.0003,0.2351,0.158327,33.608,-419.174586,-419.165242,-419.164297,-419.2089,9
59696,CC(C)C1CCC1C=O,2.7805,86.04,-0.2449,-0.0226,0.2223,0.204106,37.345,-388.298683,-388.288576,-388.287632,-388.333967,9
59697,CC(C)C1CCN1C=O,4.1768,84.03,-0.2394,0.0237,0.263,0.193567,36.027,-404.369144,-404.359242,-404.358298,-404.404365,9
59698,CC(C)C1COC1C=O,3.5752,78.68,-0.242,-0.0322,0.2098,0.180123,35.52,-424.215623,-424.205714,-424.20477,-424.251033,9
59699,CC(C)C1OCC1C=O,1.288,79.17,-0.248,-0.0344,0.2136,0.180225,35.647,-424.221202,-424.211249,-424.210305,-424.256825,9
59700,CC(O)C1CCC1C=O,3.8708,79.74,-0.2354,-0.0117,0.2236,0.180815,36.008,-424.224214,-424.214472,-424.213527,-424.259062,9
59701,CC(O)C1CCN1C=O,3.0482,77.03,-0.2489,0.0142,0.2631,0.170268,34.583,-440.297915,-440.288428,-440.287484,-440.332563,9
59702,CC(O)C1COC1C=O,4.7284,71.85,-0.2397,-0.0235,0.2161,0.156546,34.279,-460.141978,-460.132255,-460.131311,-460.178044,9
59703,CC(O)C1OCC1C=O,0.9578,71.9,-0.2452,-0.0213,0.2239,0.156819,34.278,-460.146926,-460.137393,-460.136449,-460.181492,9
59704,CN(C)C1COC1C=O,2.9813,75.89,-0.2291,-0.0331,0.196,0.168732,34.488,-440.249089,-440.239529,-440.238585,-440.283593,9
59705,CC(C)C1CCC2CC12,0.1456,91.83,-0.2592,0.0824,0.3416,0.230433,36.869,-352.369968,-352.360705,-352.359761,-352.403646,9
59706,CC(C)C1CCC2OC12,1.695,84.79,-0.2545,0.082,0.3365,0.206265,35.298,-388.297737,-388.288661,-388.287717,-388.331434,9
59707,CC(C)C1COC2CC12,1.4778,84.24,-0.2266,0.0798,0.3064,0.206298,35.395,-388.285079,-388.276046,-388.275102,-388.318593,9
59708,CC(C)C1OCC2CC12,1.4008,85.4,-0.2466,0.086,0.3326,0.206372,35.278,-388.295042,-388.286002,-388.285058,-388.328589,9
59709,CC(C)C1OCC2NC12,2.6551,82.29,-0.237,0.072,0.309,0.194816,34.524,-404.333893,-404.324919,-404.323975,-404.367522,9
59710,CC(C)C1OCC2OC12,1.9392,78.48,-0.2528,0.0809,0.3337,0.181983,33.752,-424.217419,-424.208521,-424.207576,-424.251078,9
59711,CC(O)C1CCC2CC12,1.5385,84.67,-0.2535,0.0732,0.3267,0.20678,35.759,-388.296362,-388.28729,-388.286346,-388.329897,9
59712,CC(O)C1CCC2CN12,0.7981,80.91,-0.2303,0.0783,0.3085,0.195533,34.616,-404.335197,-404.326408,-404.325464,-404.368414,9
59713,CC(O)C1CCC2NC12,2.0141,81.42,-0.2306,0.0718,0.3024,0.195474,34.933,-404.340012,-404.331078,-404.330134,-404.373472,9
59714,CC(O)C1CCC2OC12,3.0254,77.58,-0.254,0.0705,0.3245,0.182602,34.184,-424.224327,-424.215464,-424.214519,-424.25781,9
59715,CC(O)C1CCN2CC12,2.1575,80.98,-0.2262,0.0688,0.2951,0.195111,34.831,-404.332498,-404.323556,-404.322612,-404.365992,9
59716,CC(O)C1COC2CC12,1.3295,77.23,-0.2292,0.0684,0.2976,0.182583,34.301,-424.210685,-424.201827,-424.200883,-424.244113,9
59717,CC(O)C1OCC2CC12,1.4536,78.22,-0.2474,0.0754,0.3228,0.182619,34.202,-424.220266,-424.211395,-424.210451,-424.253737,9
59718,CC(O)C1OCC2NC12,1.4435,75.2,-0.2366,0.0784,0.3151,0.171165,33.442,-440.259836,-440.251031,-440.250087,-440.293336,9
59719,CC(O)C1OCC2OC12,2.6935,71.26,-0.2528,0.0695,0.3223,0.158379,32.599,-460.142899,-460.134244,-460.1333,-460.176307,9
59720,CC(C)C1CCC=C1C,0.2637,94.32,-0.2236,0.0349,0.2585,0.228673,38.902,-352.387025,-352.376765,-352.375821,-352.421996,9
59721,CC(C)C1OCC=C1C,1.6341,87.88,-0.2244,0.0243,0.2487,0.204423,37.37,-388.311686,-388.301638,-388.300694,-388.346446,9
59722,CC(O)C1CCC=C1C,1.3841,88.32,-0.2231,0.0338,0.257,0.205225,37.648,-388.31446,-388.304567,-388.303623,-388.348963,9
59723,CC(O)C1OCC=C1C,0.8751,81.51,-0.223,0.0242,0.2471,0.180921,36.217,-424.237764,-424.227991,-424.227047,-424.272362,9
59724,CC(C)C1CC=CCO1,1.0257,87.17,-0.2416,0.0255,0.2671,0.205831,36.153,-388.307215,-388.297754,-388.29681,-388.341321,9
59725,CC(C)C1CCC=CC1,0.2397,94.17,-0.2341,0.0341,0.2682,0.229975,37.646,-352.385418,-352.375736,-352.374792,-352.419895,9
59726,CC(C)C1CCN=CO1,2.2797,82.83,-0.2442,0.0284,0.2726,0.195043,34.94,-404.376356,-404.367083,-404.366139,-404.41043,9
59727,CC(C)C1COC=NC1,2.3571,82.38,-0.2424,0.0296,0.272,0.195147,34.947,-404.370056,-404.360742,-404.359798,-404.404317,9
59728,CC(O)C1CC=CCO1,2.0646,80.04,-0.2451,0.0216,0.2666,0.182736,34.596,-424.236832,-424.227839,-424.226895,-424.270356,9
59729,CC(O)C1CCC=CC1,1.2841,86.91,-0.2365,0.0301,0.2667,0.206689,36.348,-388.312701,-388.30333,-388.302386,-388.346618,9
59730,CC(O)C1CCN=CO1,1.6441,75.79,-0.2498,0.0222,0.272,0.171786,33.468,-440.304487,-440.295647,-440.294702,-440.338043,9
59731,CC(O)C1COC=NC1,2.7137,75.27,-0.2429,0.0274,0.2704,0.17157,33.754,-440.296371,-440.287325,-440.286381,-440.330318,9
59732,CC(C)C1CCCC1=O,2.6413,85.72,-0.2324,-0.0138,0.2186,0.205451,36.572,-388.339458,-388.329839,-388.328895,-388.374167,9
59733,CC(C)C1CCNC1=O,3.5782,82.73,-0.2354,0.0352,0.2706,0.195242,35.691,-404.410268,-404.400831,-404.399887,-404.444495,9
59734,CC(C)C1CCOC1=N,2.8654,83.34,-0.2558,0.03,0.2858,0.195003,35.308,-404.383353,-404.374067,-404.373123,-404.417406,9
59735,CC(C)C1CCOC1=O,4.0679,78.31,-0.2605,0.014,0.2745,0.182791,34.392,-424.286494,-424.277318,-424.276374,-424.320529,9
59736,CC(C)C1COCC1=O,1.7492,78.54,-0.2401,-0.0253,0.2148,0.181538,34.935,-424.254516,-424.245147,-424.244203,-424.28884,9
59737,CC(C)C1OCCC1=O,1.8133,78.7,-0.2394,-0.025,0.2144,0.181505,35.045,-424.258791,-424.249367,-424.248423,-424.293286,9
59738,CC(C)C1OCOC1=N,1.7893,76.1,-0.2671,0.0188,0.2859,0.170833,33.845,-440.307026,-440.297835,-440.296891,-440.341219,9
59739,CC(C)C1OCOC1=O,2.7574,71.28,-0.2697,0.0012,0.2709,0.158536,32.949,-460.208737,-460.199615,-460.198671,-460.243087,9
59740,CC(C)N1CCCC1=O,3.5171,82.59,-0.2303,0.0361,0.2664,0.195018,35.443,-404.40938,-404.399853,-404.398908,-404.443856,9
59741,CC(C)N1CCNC1=O,3.6917,79.18,-0.2298,0.0614,0.2911,0.184147,34.673,-420.466117,-420.456832,-420.455888,-420.500133,9
59742,CC(C)N1CCOC1=O,4.6373,75.03,-0.2441,0.0536,0.2977,0.171573,33.506,-440.344051,-440.334873,-440.333929,-440.378183,9
59743,CC(O)C1CCCC1=O,2.5683,78.0,-0.2423,-0.0236,0.2187,0.182467,34.907,-424.268548,-424.259385,-424.258441,-424.302616,9
59744,CC(O)C1CCNC1=O,3.5627,75.18,-0.2458,0.0277,0.2735,0.172466,33.878,-440.340358,-440.331444,-440.330499,-440.373941,9
59745,CC(O)C1CCOC1=N,2.8247,75.93,-0.2607,0.0191,0.2798,0.172176,33.465,-440.31432,-440.305548,-440.304603,-440.347783,9
59746,CC(O)C1CCOC1=O,3.5928,70.88,-0.2691,0.0057,0.2749,0.159936,32.634,-460.215822,-460.207146,-460.206202,-460.249253,9
59747,CC(O)C1COCC1=O,1.3351,70.84,-0.248,-0.0343,0.2137,0.158506,33.312,-460.182417,-460.173486,-460.172541,-460.216262,9
59748,CC(O)C1OCCC1=O,0.7061,70.92,-0.2413,-0.0298,0.2115,0.158257,33.62,-460.185244,-460.176202,-460.175258,-460.2192,9
59749,CC(O)C1OCOC1=N,2.7189,68.69,-0.2681,0.014,0.2821,0.147314,32.53,-476.233926,-476.225003,-476.224059,-476.26801,9
59750,CC(O)C1OCOC1=O,1.6923,63.69,-0.2637,-0.0021,0.2616,0.13528,31.544,-496.135594,-496.126881,-496.125937,-496.169256,9
59751,CN(C)C1CCOC1=O,4.0592,75.33,-0.2274,0.0062,0.2336,0.171392,33.221,-440.31087,-440.301827,-440.300883,-440.345249,9
59752,CN(C)C1CNCC1=O,2.4262,79.3,-0.2118,-0.0222,0.1897,0.182888,34.691,-420.401686,-420.392444,-420.3915,-420.435809,9
59753,CN(C)C1COCC1=O,1.8063,75.94,-0.2196,-0.0287,0.1909,0.170098,33.764,-440.280429,-440.271335,-440.270391,-440.314361,9
59754,CC(C)C1CCCC1C,0.1559,94.35,-0.2882,0.0687,0.3569,0.253006,40.135,-353.581871,-353.571434,-353.57049,-353.616927,9
59755,CC(C)C1CCCC1O,1.4666,87.94,-0.2554,0.0607,0.3161,0.22909,39.049,-389.514058,-389.503739,-389.502795,-389.549582,9
59756,CC(C)C1CCOC1C,1.2843,87.85,-0.2407,0.0737,0.3145,0.229124,38.457,-389.509003,-389.498878,-389.497934,-389.543743,9
59757,CC(C)C1COCC1C,1.6621,87.56,-0.2384,0.0699,0.3083,0.229042,38.496,-389.503471,-389.493281,-389.492337,-389.53816,9
59758,CC(C)C1COCC1O,1.6754,81.32,-0.2402,0.0643,0.3045,0.205109,37.352,-425.433348,-425.423245,-425.422301,-425.468496,9
59759,CC(C)C1OCCC1C,1.3481,88.45,-0.241,0.0756,0.3166,0.228668,38.641,-389.512374,-389.502057,-389.501113,-389.547649,9
59760,CC(C)C1OCCC1O,2.6593,81.91,-0.2378,0.0622,0.3,0.205223,37.365,-425.438399,-425.428475,-425.427531,-425.472999,9
59761,CC(C)C1OCOC1C,1.2385,81.48,-0.2479,0.0782,0.3261,0.20487,37.006,-425.439632,-425.429673,-425.428729,-425.474364,9
59762,CC(O)C1CCCC1C,1.2989,88.02,-0.2622,0.071,0.3332,0.229415,38.916,-389.513516,-389.503359,-389.502414,-389.548285,9
59763,CC(O)C1CCCC1O,2.6275,81.1,-0.2472,0.0584,0.3056,0.206645,36.842,-425.444994,-425.435512,-425.434567,-425.479276,9
59764,CC(O)C1CCOC1C,2.2806,81.2,-0.238,0.0654,0.3034,0.205212,37.452,-425.437822,-425.427845,-425.426901,-425.47279,9
59765,CC(O)C1COCC1C,2.1114,81.16,-0.2393,0.0686,0.3079,0.205461,37.216,-425.433382,-425.423451,-425.422507,-425.46811,9
59766,CC(O)C1COCC1O,2.7279,73.84,-0.2508,0.0525,0.3034,0.182795,35.195,-461.362904,-461.353614,-461.35267,-461.397222,9
59767,CC(O)C1OCCC1C,0.8999,81.5,-0.2368,0.0738,0.3107,0.205164,37.514,-425.43753,-425.42753,-425.426586,-425.472483,9
59768,CC(O)C1OCCC1O,2.2227,74.52,-0.2484,0.0574,0.3057,0.182534,35.336,-461.36758,-461.358262,-461.357318,-461.401836,9
59769,CC(O)C1OCOC1C,1.6695,74.46,-0.251,0.0647,0.3156,0.181301,35.791,-461.365459,-461.355699,-461.354754,-461.400431,9
59770,CC(C)C1CCCC=C1,0.2362,95.24,-0.2339,0.0303,0.2643,0.230184,37.56,-352.384693,-352.375044,-352.3741,-352.419222,9
59771,CC(C)C1CCOC=N1,1.9805,83.28,-0.245,0.0246,0.2695,0.195192,34.867,-404.373936,-404.364717,-404.363773,-404.407924,9
59772,CC(C)C1COCC=C1,1.2625,88.15,-0.2414,0.0226,0.264,0.20614,36.034,-388.300453,-388.29105,-388.290106,-388.334671,9
59773,CC(C)C1OCCC=C1,1.0199,88.68,-0.2414,0.0218,0.2632,0.205891,36.138,-388.306804,-388.29736,-388.296416,-388.341145,9
59774,CC(O)C1CCCC=C1,1.3941,87.95,-0.2306,0.0337,0.2643,0.206597,36.356,-388.311554,-388.302151,-388.301207,-388.345624,9
59775,CC(O)C1CCOC=N1,2.1611,76.26,-0.2494,0.0155,0.2649,0.172139,33.218,-440.304574,-440.295833,-440.294889,-440.338038,9
59776,CC(O)C1COCC=C1,1.7052,80.6,-0.243,0.0087,0.2517,0.182769,34.738,-424.22847,-424.219375,-424.218431,-424.26219,9
59777,CC(O)C1OCCC=C1,1.4732,81.3,-0.2405,0.0231,0.2636,0.182465,34.879,-424.233831,-424.224713,-424.223769,-424.267638,9
59778,CC(C)C1CCCCC1,0.0472,95.96,-0.2824,0.0837,0.3661,0.253898,39.085,-353.593685,-353.583727,-353.582783,-353.628461,9
59779,CC(C)C1CCCCO1,1.1962,89.07,-0.2419,0.0841,0.326,0.230098,37.459,-389.517452,-389.507801,-389.506857,-389.551626,9
59780,CC(C)C1CCCOC1,1.3483,88.95,-0.2402,0.0824,0.3226,0.230044,37.493,-389.51103,-389.501327,-389.500383,-389.545582,9
59781,CC(C)C1CCOCC1,1.3404,88.95,-0.2428,0.0834,0.3263,0.230067,37.428,-389.511622,-389.501965,-389.501021,-389.546037,9
59782,CC(C)C1CCOCO1,1.6783,81.73,-0.258,0.0843,0.3423,0.206489,35.651,-425.4405,-425.431167,-425.430223,-425.474492,9
59783,CC(C)C1COCCO1,0.2138,82.08,-0.2321,0.0844,0.3164,0.206209,35.878,-425.431948,-425.422537,-425.421593,-425.466007,9
59784,CC(C)C1COCOC1,1.9877,81.39,-0.2546,0.0777,0.3324,0.206535,35.673,-425.434145,-425.424773,-425.423829,-425.468396,9
59785,CC(C)C1OCCCO1,1.6384,82.5,-0.2563,0.0932,0.3495,0.206172,35.839,-425.445591,-425.436252,-425.435308,-425.479526,9
59786,CC(O)C1CCCCC1,1.4321,88.66,-0.2578,0.0748,0.3325,0.230438,37.862,-389.521822,-389.512191,-389.511247,-389.555978,9
59787,CC(O)C1CCCCO1,2.2417,81.91,-0.2499,0.0815,0.3314,0.206865,35.973,-425.446944,-425.437724,-425.43678,-425.480635,9
59788,CC(O)C1CCCOC1,0.4773,81.54,-0.2412,0.0677,0.3089,0.206681,36.248,-425.437557,-425.428143,-425.427199,-425.471614,9
59789,CC(O)C1CCOCC1,1.966,81.75,-0.2439,0.0711,0.3151,0.206596,36.209,-425.439207,-425.429857,-425.428913,-425.473155,9
59790,CC(O)C1CCOCO1,2.077,74.65,-0.2594,0.0836,0.343,0.183286,34.154,-461.369641,-461.36075,-461.359806,-461.403106,9
59791,CC(O)C1COCCO1,1.5888,74.93,-0.2371,0.0799,0.317,0.18298,34.39,-461.361005,-461.352029,-461.351085,-461.394551,9
59792,CC(O)C1COCOC1,1.623,74.25,-0.2586,0.066,0.3246,0.183035,34.449,-461.361228,-461.352163,-461.351219,-461.39503,9
59793,CC(O)C1OCCCO1,3.0028,74.81,-0.2585,0.0852,0.3437,0.183047,34.381,-461.37165,-461.362682,-461.361738,-461.405176,9
59794,CC(C)N=C(C(=O)C)N,1.8413,83.98,-0.239,-0.0485,0.1905,0.179433,39.49,-420.447479,-420.436487,-420.435543,-420.483958,9
59795,CC(C)N=C(C(=O)N)N,1.7388,79.69,-0.2347,-0.0187,0.216,0.169599,38.795,-436.523714,-436.513148,-436.512204,-436.559296,9
59796,CC(C)N=C(C)NC=O,1.7819,87.98,-0.2461,-0.012,0.2341,0.180174,38.043,-420.452411,-420.441611,-420.440667,-420.489693,9
59797,CC(C)N=C(C)OC=O,4.3537,80.97,-0.2568,-0.0165,0.2403,0.166808,37.469,-440.325677,-440.314774,-440.31383,-440.363158,9
59798,CC(C)N=C(N)NC=O,0.774,82.84,-0.2254,-0.0085,0.2169,0.169993,37.363,-436.516262,-436.505987,-436.505043,-436.551814,9
59799,CC(C)N=C1CC(C)O1,2.3916,85.82,-0.24,0.0303,0.2703,0.192542,37.116,-404.360931,-404.350857,-404.349913,-404.396211,9
59800,CC(C)N=C1OC2CC12,2.1454,82.43,-0.2448,0.0196,0.2644,0.169834,33.903,-403.118606,-403.109641,-403.108697,-403.152512,9
59801,CC(C)N=C1CN=CN1,3.0331,84.63,-0.2237,-0.0025,0.2212,0.170722,34.546,-399.358257,-399.348767,-399.347823,-399.393411,9
59802,CC(C)N=C1NCC1O,2.2965,83.58,-0.2306,0.0272,0.2578,0.180941,37.202,-420.397858,-420.387556,-420.386612,-420.433915,9
59803,CC(C)N=C1OCC1C,2.0705,85.49,-0.2414,0.0286,0.2699,0.192808,36.98,-404.355907,-404.345743,-404.344799,-404.391316,9
59804,CC(C)N=C1OCC1N,2.8734,82.23,-0.2417,0.0203,0.262,0.181851,36.649,-420.396,-420.385983,-420.385039,-420.431224,9
59805,CC(C)N=C1OCC1O,0.6905,78.16,-0.2497,0.0138,0.2635,0.169092,35.811,-440.276408,-440.266388,-440.265444,-440.311916,9
59806,CC(C)N=C1C=CCO1,2.8114,88.45,-0.2321,-0.0256,0.2065,0.170427,33.769,-403.177779,-403.168584,-403.16764,-403.213506,9
59807,CC(C)N=C1CCCO1,2.7481,86.9,-0.2389,0.0344,0.2733,0.194178,35.499,-404.381671,-404.371971,-404.371027,-404.417964,9
59808,CC(C)N=C1COCO1,1.2997,79.3,-0.2518,0.0232,0.275,0.170199,33.854,-440.300227,-440.290746,-440.289802,-440.335918,9
59809,CC(C)N=C1NCCO1,3.3625,84.09,-0.2179,0.0623,0.2802,0.183229,34.808,-420.433397,-420.423874,-420.42293,-420.469032,9
59810,CC(C)N=CN(C)C=O,2.6102,88.65,-0.2475,-0.0121,0.2354,0.180287,37.592,-420.448873,-420.438167,-420.437223,-420.485269,9
59811,CC(C)N=CNC(=O)C,1.9014,86.6,-0.2414,-0.0128,0.2286,0.179964,38.343,-420.456799,-420.445725,-420.444781,-420.496914,9
59812,CC(C)N=CNC(=O)N,2.6375,83.65,-0.2394,0.0097,0.2491,0.169868,37.832,-436.521462,-436.51103,-436.510086,-436.557493,9
59813,CC(C)N=COC(=O)C,0.4846,82.79,-0.2598,-0.0176,0.2422,0.166931,37.299,-440.333789,-440.322977,-440.322033,-440.371056,9
59814,CC(C)N=COC(=O)N,1.7575,78.72,-0.2566,0.0075,0.2642,0.156527,37.075,-456.400093,-456.389467,-456.388522,-456.436758,9
59815,CN(C)C=[NH+]CC([O-])=O,7.4702,79.8,-0.2283,0.0088,0.237,0.157688,35.171,-456.382117,-456.37184,-456.370895,-456.418749,9
59816,CC(C)N=COC1CC1,2.6656,87.98,-0.2431,0.0265,0.2696,0.191688,37.482,-404.331742,-404.321427,-404.320483,-404.368211,9
59817,CC(C)N=COCC#C,2.6937,88.72,-0.2525,0.0142,0.2667,0.166389,36.056,-403.109166,-403.099138,-403.098194,-403.144659,9
59818,CC(C)N=COCC#N,3.1849,81.83,-0.2675,-0.0028,0.2647,0.156353,35.948,-419.214751,-419.204337,-419.203393,-419.251916,9
59819,CC(C)N=COCC=O,2.54,82.83,-0.2594,-0.0403,0.2191,0.166125,37.054,-440.290031,-440.279064,-440.27812,-440.328654,9
59820,CC(C)CC#CC(=O)C,3.4138,91.23,-0.252,-0.0436,0.2084,0.178613,38.876,-387.097307,-387.086038,-387.085094,-387.136362,9
59821,CC(C)CC#CC(=O)N,3.7808,87.05,-0.2488,-0.0148,0.2341,0.168221,38.674,-403.167322,-403.156106,-403.155162,-403.206017,9
59822,CC([NH3+])CC#CC([O-])=O,6.9031,79.36,-0.2559,-0.0308,0.2251,0.145877,36.014,-439.086345,-439.076005,-439.075061,-439.123666,9
59823,CC(O)CC#CC(C)=O,3.9545,83.93,-0.2508,-0.0426,0.2082,0.154965,37.727,-423.020802,-423.009767,-423.008822,-423.059703,9
59824,CC(O)CC#CC(N)=O,4.1378,79.76,-0.2478,-0.0143,0.2335,0.144677,37.469,-439.091143,-439.080246,-439.079302,-439.12913,9
59825,CC(=O)C#CCN(C)C,3.5474,88.43,-0.2244,-0.0463,0.1781,0.16708,37.65,-403.122501,-403.111485,-403.110541,-403.160439,9
59826,C[NH+](C)CC#CC([O-])=O,13.0411,83.92,-0.2119,-0.0249,0.187,0.139657,34.715,-438.981629,-438.97269,-438.971745,-439.014675,9
59827,CC(C)CC#CC(C)C,0.1384,99.35,-0.2396,0.0586,0.2981,0.225984,42.595,-352.352808,-352.340901,-352.339957,-352.393149,9
59828,CC(C)CC#CC(C)O,1.7382,92.4,-0.2478,0.0422,0.29,0.202392,41.418,-388.275405,-388.263738,-388.262794,-388.314299,9
59829,CC(O)CC#CC(C)C,1.489,91.7,-0.2422,0.0584,0.3006,0.202453,41.399,-388.277981,-388.266325,-388.265381,-388.317103,9
59830,CC(O)CC#CC(C)O,2.4902,84.89,-0.2461,0.0394,0.2855,0.178788,40.251,-424.19941,-424.187989,-424.187045,-424.237649,9
59831,CC(C)CC#CC1CC1,0.3028,97.8,-0.2263,0.0555,0.2819,0.204022,38.803,-351.129496,-351.118767,-351.117823,-351.167479,9
59832,CC(C)CC#CC1CN1,1.8756,94.38,-0.2281,0.0376,0.2657,0.192869,37.801,-367.168457,-367.157831,-367.156887,-367.207619,9
59833,CC(C)CC#CC1CO1,2.0667,89.97,-0.2459,0.028,0.2739,0.179932,37.051,-387.047393,-387.036905,-387.035961,-387.085361,9
59834,CC(O)CC#CC1CC1,1.5497,90.12,-0.2297,0.0546,0.2843,0.180548,37.591,-387.054673,-387.044215,-387.043271,-387.091883,9
59835,CC(O)CC#CC1CN1,2.4942,86.48,-0.2314,0.0367,0.2681,0.169365,36.591,-403.093629,-403.083298,-403.082354,-403.13107,9
59836,CC(O)CC#CC1CO1,2.8196,83.41,-0.2449,0.0295,0.2744,0.156186,35.969,-422.971038,-422.960725,-422.959781,-423.008498,9
59837,CC(C)CC#CCC#C,0.5949,92.95,-0.2467,0.0406,0.2874,0.178828,39.469,-349.903116,-349.891993,-349.891049,-349.941732,9
59838,CC(C)CC#CCC#N,3.8896,88.23,-0.2664,0.0201,0.2865,0.16855,37.381,-366.010604,-365.999844,-365.9989,-366.049455,9
59839,CC(O)CC#CCC#C,1.6272,86.69,-0.245,0.0413,0.2864,0.155135,38.362,-385.826731,-385.815794,-385.81485,-385.865266,9
59840,CC(O)CC#CCC#N,4.5245,81.75,-0.2624,0.0216,0.284,0.144917,36.238,-401.9343,-401.923768,-401.922824,-401.972296,9
59841,CC(C)CC#CCC=O,2.8776,89.69,-0.2453,-0.0267,0.2186,0.178584,38.37,-387.08521,-387.07404,-387.073096,-387.124629,9
59842,CC(O)CC#CCC=O,3.4895,82.46,-0.2439,-0.0245,0.2194,0.154925,37.249,-423.009059,-422.998085,-422.997141,-423.048336,9
59843,CC(C)CC(=O)C(=O)C,0.2842,79.88,-0.2384,-0.0813,0.1571,0.177832,38.72,-424.273346,-424.26222,-424.261276,-424.311088,9
59844,CC(C)CC(=O)C(=N)N,1.9161,81.37,-0.2472,-0.051,0.1962,0.180375,38.886,-420.447315,-420.436616,-420.435672,-420.483768,9
59845,CC(C)CC(=O)C(=O)N,1.2528,76.31,-0.2395,-0.0618,0.1777,0.168139,37.959,-440.349503,-440.338883,-440.337939,-440.386065,9
59846,CC(C)NC(=N)C(=O)C,0.5719,82.53,-0.2249,-0.0555,0.1694,0.180088,38.863,-420.445735,-420.434893,-420.433949,-420.482302,9
59847,CC(C)NC(=N)C(=O)N,1.8285,78.81,-0.2248,-0.0238,0.2011,0.170245,38.104,-436.516872,-436.506444,-436.5055,-436.552739,9
59848,CC(C)NC(=[NH2+])C([O-])=O,9.1228,74.99,-0.2279,-0.0288,0.1991,0.157851,36.171,-456.399811,-456.389728,-456.388783,-456.435829,9
59849,CC(C)NC(=O)C(=O)C,1.4056,78.41,-0.2374,-0.0586,0.1788,0.167782,37.684,-440.351117,-440.340256,-440.339312,-440.38888,9
59850,CC(C)NC(=O)C(=N)N,1.276,79.47,-0.2368,-0.016,0.2208,0.170183,37.905,-436.525542,-436.515027,-436.514082,-436.562325,9
59851,CC(C)NC(=O)C(=O)N,0.4289,74.75,-0.2382,-0.0271,0.2111,0.158303,36.741,-456.428565,-456.418291,-456.417346,-456.465065,9
59852,CC(C)OC(=O)C(=O)C,1.4846,73.81,-0.2484,-0.0669,0.1815,0.154854,36.767,-460.221831,-460.211161,-460.210217,-460.258843,9
59853,CC(C)OC(=O)C(=N)N,1.1241,75.15,-0.2441,-0.0315,0.2126,0.157308,36.896,-456.393496,-456.383245,-456.382301,-456.429347,9
59854,CC(C)OC(=O)C(=O)N,1.9258,70.2,-0.2471,-0.0411,0.2059,0.145114,36.06,-476.297093,-476.286881,-476.285937,-476.333019,9
59855,CC(O)CC(=O)C(C)=O,1.4127,73.16,-0.2438,-0.0877,0.1561,0.155252,36.958,-460.200132,-460.189622,-460.188678,-460.236566,9
59856,CC(O)CC(=O)C(N)=N,2.9166,75.2,-0.2467,-0.0623,0.1845,0.157942,36.679,-456.376711,-456.366749,-456.365805,-456.412176,9
59857,CC(O)CC(=O)C(N)=O,1.9204,69.96,-0.2482,-0.0708,0.1774,0.145884,35.794,-476.277658,-476.267833,-476.266889,-476.312743,9
59858,CC(=O)C(=O)CN(C)C,1.1852,78.59,-0.2184,-0.0749,0.1435,0.166916,37.433,-440.298227,-440.287308,-440.286364,-440.335641,9
59859,CN(C)CC(=O)C(=N)N,1.4959,79.72,-0.2091,-0.0503,0.1588,0.169498,37.482,-436.471333,-436.460894,-436.45995,-436.507505,9
59860,CN(C)CC(=O)C(=O)N,0.9074,75.41,-0.2137,-0.0573,0.1564,0.157153,36.733,-456.373933,-456.363472,-456.362527,-456.410352,9
59861,CC(C)CC(=O)C(C)C,2.3078,89.57,-0.2377,-0.0078,0.2298,0.225277,42.235,-389.532345,-389.520582,-389.519638,-389.570178,9
59862,CC(C)CC(=O)C(C)O,2.8167,82.7,-0.2603,-0.0244,0.2359,0.202158,40.41,-425.460986,-425.449842,-425.448898,-425.497882,9
59863,CC(C)CC(=O)N(C)C,3.2793,88.47,-0.2347,0.0342,0.269,0.214782,40.973,-405.590426,-405.578766,-405.577822,-405.628155,9
59864,CC(C)C(=O)NC(C)C,3.2641,87.82,-0.2375,0.0394,0.2769,0.214894,41.545,-405.604624,-405.592966,-405.592022,-405.643435,9
59865,CC(C)NC(=O)C(C)O,4.2345,80.4,-0.2525,0.0235,0.276,0.191635,39.793,-441.53331,-441.522225,-441.521281,-441.570784,9
59866,CC(C)NC(=O)N(C)C,3.4871,85.19,-0.2255,0.0657,0.2912,0.203682,40.631,-421.651807,-421.640234,-421.63929,-421.688993,9
59867,CC(C)C(=O)OC(C)C,1.7791,83.08,-0.261,0.0202,0.2812,0.202253,40.328,-425.486526,-425.475127,-425.474183,-425.52469,9
59868,CC(C)OC(=O)C(C)N,2.1684,79.63,-0.2339,0.0163,0.2501,0.191752,39.697,-441.529174,-441.518084,-441.517139,-441.565871,9
59869,CC(C)OC(=O)C(C)O,3.1131,76.06,-0.2638,0.0067,0.2705,0.178959,38.782,-461.413518,-461.402613,-461.401669,-461.45024,9
59870,CC(C)OC(=O)N(C)C,2.2029,81.58,-0.2344,0.0654,0.2998,0.191243,39.306,-441.539018,-441.52761,-441.526666,-441.57648,9
59871,CC(O)C(=O)CN(C)C,3.4429,79.69,-0.2305,-0.0276,0.2029,0.190911,39.215,-441.487371,-441.476476,-441.475531,-441.523762,9
59872,CC(O)CC(=O)C(C)C,3.4449,82.91,-0.2484,-0.0229,0.2256,0.202508,40.241,-425.462338,-425.451196,-425.450251,-425.499407,9
59873,CC(O)CC(=O)C(C)O,2.758,75.7,-0.2604,-0.0296,0.2307,0.178592,39.263,-461.385177,-461.374269,-461.373324,-461.422054,9
59874,CC(O)CC(=O)N(C)C,4.6368,81.68,-0.2454,0.0213,0.2667,0.192042,38.932,-441.522253,-441.511237,-441.510293,-441.559051,9
59875,CC(C)CC(=O)C1CC1,2.4167,87.73,-0.2414,-0.0084,0.233,0.203652,38.186,-388.313664,-388.303213,-388.302269,-388.350099,9
59876,CC(C)CC(=O)C1CN1,2.3123,84.23,-0.2554,-0.023,0.2324,0.192673,37.069,-404.353321,-404.343061,-404.342117,-404.389489,9
59877,CC(C)CC(=O)C1CO1,3.1435,80.14,-0.2492,-0.029,0.2203,0.179415,36.534,-424.226108,-424.215874,-424.21493,-424.262375,9
59878,CC(C)CC(=O)N1CC1,2.8945,84.55,-0.2451,0.0086,0.2537,0.192239,37.139,-404.35939,-404.349069,-404.348124,-404.395804,9
59879,CC(C)NC(=O)C1CC1,3.2728,85.74,-0.2412,0.0361,0.2772,0.193066,37.645,-404.384586,-404.374176,-404.373232,-404.423116,9
59880,CC(C)NC(=O)C1CN1,3.5963,82.16,-0.2493,0.0214,0.2707,0.182187,36.464,-420.425273,-420.415109,-420.414165,-420.462475,9
59881,CC(C)NC(=O)C1CO1,2.4559,77.03,-0.2455,0.0181,0.2636,0.169254,35.711,-440.303306,-440.29331,-440.292366,-440.339659,9
59882,CC(C)NC(=O)N1CC1,2.893,81.39,-0.2413,0.0415,0.2828,0.181327,36.651,-420.426017,-420.415739,-420.414795,-420.462934,9
59883,CC(C)OC(=O)C1CC1,1.6208,81.3,-0.265,0.0187,0.2837,0.1808,36.231,-424.266233,-424.256257,-424.255312,-424.301747,9
59884,CC(C)OC(=O)C1CN1,2.3355,77.71,-0.2563,0.004,0.2604,0.169735,35.156,-440.305479,-440.295672,-440.294728,-440.34089,9
59885,CC(C)OC(=O)C1CO1,1.9929,73.0,-0.2665,-0.004,0.2624,0.156485,34.625,-460.179114,-460.169302,-460.168358,-460.214809,9
59886,CC(C)OC(=O)N1CC1,2.2601,77.46,-0.2545,0.0354,0.2899,0.169118,35.232,-440.305579,-440.295713,-440.294769,-440.34102,9
59887,CC(O)CC(=O)C1CC1,3.6031,81.06,-0.2496,-0.023,0.2266,0.180854,36.22,-424.243788,-424.23394,-424.232995,-424.27939,9
59888,CC(O)CC(=O)C1CN1,2.8319,77.56,-0.2582,-0.0367,0.2216,0.169764,35.169,-440.283007,-440.273348,-440.272403,-440.318324,9
59889,CC(O)CC(=O)C1CO1,1.7622,72.44,-0.2512,-0.0315,0.2197,0.15591,35.455,-460.153076,-460.143117,-460.142172,-460.189059,9
59890,CC(O)CC(=O)N1CC1,2.3701,77.64,-0.256,-0.0083,0.2477,0.16951,35.248,-440.286811,-440.277109,-440.276165,-440.322069,9
59891,CN(C)CC(=O)C1CN1,2.712,81.48,-0.2259,-0.0279,0.198,0.181472,35.805,-420.379919,-420.369914,-420.36897,-420.415694,9
59892,CN(C)CC(=O)C1CO1,3.7548,77.21,-0.2276,-0.0334,0.1943,0.168127,35.343,-440.25306,-440.242995,-440.24205,-440.289311,9
59893,CC(C)CC(=O)CC#C,2.0448,84.72,-0.2445,-0.0181,0.2264,0.178111,39.066,-387.086124,-387.075235,-387.074291,-387.123321,9
59894,CC(C)CC(=O)CC#N,5.5838,80.62,-0.2702,-0.0345,0.2357,0.167621,37.094,-403.19175,-403.181126,-403.180182,-403.228891,9
59895,CC(C)NC(=O)CC#C,3.1149,82.62,-0.2429,0.033,0.2758,0.167822,38.273,-403.161134,-403.150391,-403.149446,-403.198708,9
59896,CC(C)NC(=O)CC#N,1.4109,77.89,-0.2648,0.0143,0.2791,0.157483,36.264,-419.267949,-419.257549,-419.256605,-419.305591,9
59897,CC(C)OC(=O)CC#C,1.7057,77.85,-0.2571,0.0113,0.2684,0.155191,37.08,-423.037352,-423.026842,-423.025898,-423.074489,9
59898,CC(C)OC(=O)CC#N,5.6639,73.83,-0.2914,-0.0051,0.2863,0.144666,35.163,-439.144217,-439.134016,-439.133072,-439.18093,9
59899,CC(O)CC(=O)CC#C,3.9295,79.02,-0.2432,-0.015,0.2282,0.154756,37.787,-423.009661,-422.999063,-422.998119,-423.046253,9
59900,CC(O)CC(=O)CC#N,5.1437,73.86,-0.2702,-0.0484,0.2217,0.144699,35.23,-439.120401,-439.110369,-439.109425,-439.156612,9
59901,CN(C)CC(=O)CC#N,6.3147,77.95,-0.2413,-0.0386,0.2027,0.156444,35.812,-419.21948,-419.209136,-419.208192,-419.256352,9
59902,CC(C)CC(=N)NC=O,4.5158,81.8,-0.2495,-0.0228,0.2267,0.181429,37.16,-420.451587,-420.441132,-420.440188,-420.48857,9
59903,CC(C)CC(=O)CC=O,2.5427,81.07,-0.2493,-0.0396,0.2097,0.178161,37.806,-424.264849,-424.253999,-424.253055,-424.302702,9
59904,CC(C)CC(=O)NC=N,1.5425,84.48,-0.2572,-0.0161,0.2412,0.181333,37.44,-420.460451,-420.449934,-420.448989,-420.497044,9
59905,CC(C)CC(=O)NC=O,5.3524,78.43,-0.2495,-0.0292,0.2203,0.168321,36.66,-440.347077,-440.336573,-440.335629,-440.383928,9
59906,CC(C)CC(=O)OC=N,1.1724,79.33,-0.275,-0.0222,0.2527,0.16817,36.499,-440.33191,-440.321452,-440.320508,-440.368675,9
59907,CC(C)NC(=O)CC=O,3.8354,78.64,-0.2463,-0.0256,0.2207,0.167706,37.216,-440.337505,-440.326703,-440.325759,-440.376237,9
59908,CC(C)NC(=O)NC=N,3.0682,79.39,-0.2412,0.0001,0.2413,0.17073,36.577,-436.527747,-436.517571,-436.516627,-436.563789,9
59909,CC(C)NC(=O)NC=O,6.2301,76.02,-0.2493,-0.0065,0.2427,0.157313,36.42,-456.410195,-456.399747,-456.398803,-456.44672,9
59910,CC(C)NC(=O)OC=N,2.4584,77.17,-0.2639,0.0064,0.2703,0.157489,35.974,-456.399001,-456.388635,-456.387691,-456.435906,9
59911,CC(C)OC(=N)NC=O,3.8111,75.5,-0.2572,-0.0126,0.2446,0.157796,35.571,-456.394931,-456.384924,-456.38398,-456.430456,9
59912,CC(C)OC(=O)CC=O,3.2332,74.38,-0.2563,-0.0298,0.2265,0.155147,35.93,-460.217748,-460.207296,-460.206352,-460.254855,9
59913,CC(C)OC(=O)NC=N,4.001,76.81,-0.2523,0.0013,0.2535,0.157589,35.848,-456.3953,-456.385034,-456.38409,-456.431489,9
59914,CC(C)OC(=O)NC=O,4.9841,72.02,-0.2616,-0.0162,0.2454,0.1452,34.764,-476.295793,-476.285734,-476.28479,-476.331812,9
59915,CC(O)CC(=N)NC=O,5.4677,75.19,-0.2438,-0.015,0.2288,0.158694,35.309,-456.38352,-456.373764,-456.37282,-456.418547,9
59916,CC(O)CC(=O)CC=O,5.0064,73.59,-0.2418,-0.0282,0.2136,0.154767,36.559,-460.189074,-460.178469,-460.177525,-460.226532,9
59917,CC(O)CC(=O)NC=N,3.1985,77.26,-0.2485,-0.0115,0.237,0.158549,35.631,-456.388161,-456.378262,-456.377318,-456.423456,9
59918,CC(O)CC(=O)NC=O,6.699,71.56,-0.2407,-0.0244,0.2162,0.145586,34.813,-476.276319,-476.266434,-476.26549,-476.311894,9
59919,CC(O)CC(=O)OC=N,1.6943,72.08,-0.2731,-0.024,0.249,0.144873,35.162,-476.256187,-476.246014,-476.24507,-476.292881,9
59920,CN(C)CC(=N)NC=O,5.0156,79.48,-0.2397,-0.019,0.2207,0.170609,35.558,-436.486351,-436.476403,-436.475459,-436.521629,9
59921,CN(C)CC(=O)CC=O,4.5511,77.82,-0.2338,-0.0315,0.2023,0.166563,36.74,-440.29104,-440.280293,-440.279349,-440.328713,9
59922,CN(C)CC(=O)OC=N,1.3338,76.75,-0.2248,-0.0281,0.1967,0.156992,35.189,-456.354731,-456.344451,-456.343507,-456.391797,9
59923,CC(C)CC(C#C)C#C,0.7201,90.54,-0.2593,0.035,0.2943,0.178377,40.08,-349.891868,-349.880973,-349.880029,-349.928077,9
59924,CC(C)CC(C#C)C#N,3.6916,85.49,-0.2825,0.0147,0.2972,0.168108,37.979,-365.99911,-365.988564,-365.98762,-366.03516,9
59925,CC(C)CC(C#N)C#N,4.6267,80.44,-0.3324,-0.0084,0.3239,0.157714,35.996,-382.102821,-382.092619,-382.091675,-382.138685,9
59926,CC(C)NC(C#C)C#N,4.5412,82.63,-0.2472,0.0034,0.2506,0.156408,37.608,-382.033586,-382.023138,-382.022194,-382.069575,9
59927,CC(C)NC(C#N)C#N,4.6263,77.73,-0.2684,-0.0186,0.2499,0.14586,35.73,-398.137151,-398.126986,-398.126042,-398.173277,9
59928,CC(C)OC(C#C)C#C,1.2342,84.32,-0.2626,0.0103,0.273,0.153863,38.666,-385.807257,-385.796562,-385.795617,-385.843506,9
59929,CC(C)OC(C#C)C#N,3.7015,79.46,-0.2834,-0.01,0.2733,0.143412,36.64,-401.911678,-401.901332,-401.900387,-401.947919,9
59930,CC(C)OC(C#N)C#N,4.845,74.23,-0.3082,-0.0342,0.2739,0.132948,34.768,-418.014025,-418.003971,-418.003027,-418.05005,9
59931,CC([NH3+])C[C-](C#N)C#N,5.9607,77.55,-0.2676,-0.0021,0.2656,0.147016,35.448,-398.151155,-398.141159,-398.140215,-398.186625,9
59932,CC(O)CC(C#C)C#C,1.6069,83.24,-0.2616,0.0331,0.2947,0.15473,38.939,-385.816063,-385.805377,-385.804433,-385.852171,9
59933,CC(O)CC(C#C)C#N,4.8236,78.57,-0.2762,0.0154,0.2915,0.144573,36.731,-401.926513,-401.91629,-401.915346,-401.962071,9
59934,CN(C)CC(C#C)C#N,4.0062,83.02,-0.2237,0.0146,0.2383,0.156473,36.974,-382.026621,-382.0161,-382.015156,-382.06316,9
59935,CC(C)CC(C)(C)C#C,0.5692,94.68,-0.2546,0.0596,0.3141,0.224927,43.747,-352.337483,-352.325843,-352.324899,-352.374006,9
59936,CC(C)CC(C)(C)C#N,3.871,89.31,-0.3026,0.0431,0.3457,0.214864,41.604,-368.447403,-368.436157,-368.435213,-368.483432,9
59937,CC(C)CC(C)(N)C#N,2.9252,86.75,-0.2643,0.0354,0.2998,0.204046,41.118,-384.492053,-384.48095,-384.480006,-384.528067,9
59938,CC(C)CC(C)(O)C#C,1.0602,88.2,-0.261,0.039,0.3,0.201304,42.512,-388.264868,-388.253505,-388.252561,-388.301104,9
59939,CC(C)CC(C)(O)C#N,3.4956,82.88,-0.2926,0.0208,0.3134,0.191038,40.451,-404.372393,-404.361397,-404.360453,-404.408275,9
59940,CC(C)NC(C)(C)C#N,4.2672,86.43,-0.2316,0.0365,0.2681,0.202913,41.466,-384.486423,-384.475206,-384.474261,-384.522523,9
59941,CC(C)OC(C)(C)C#C,1.4267,88.62,-0.2456,0.0472,0.2928,0.200133,42.665,-388.258666,-388.247144,-388.2462,-388.295241,9
59942,CC(C)OC(C)(C)C#N,4.773,83.27,-0.2666,0.0285,0.2951,0.189829,40.637,-404.366524,-404.355327,-404.354382,-404.403024,9
59943,CC(O)CC(C)(C)C#C,1.3779,87.71,-0.2546,0.0594,0.314,0.201578,42.431,-388.262258,-388.250943,-388.249999,-388.298265,9
59944,CC(O)CC(C)(C)C#N,3.9319,82.43,-0.2705,0.0415,0.312,0.191246,40.411,-404.37157,-404.360537,-404.359592,-404.407578,9
59945,CC(O)CC(C)(N)C#N,5.8217,79.39,-0.2464,0.0397,0.2861,0.180662,39.796,-420.418703,-420.407957,-420.407013,-420.454136,9
59946,CC(O)CC(C)(O)C#C,3.0268,81.27,-0.2527,0.05,0.3027,0.178094,40.924,-424.193703,-424.18281,-424.181866,-424.229344,9
59947,CC(O)CC(C)(O)C#N,6.258,76.03,-0.2824,0.033,0.3155,0.167892,38.746,-440.302489,-440.291991,-440.291047,-440.337976,9
59948,CN(C)CC(C)(N)C#N,4.886,83.47,-0.2277,0.0379,0.2656,0.192419,40.037,-400.522516,-400.51153,-400.510586,-400.558373,9
59949,CN(C)CC(C)(O)C#N,3.534,80.44,-0.2261,0.0196,0.2458,0.17957,39.279,-420.402951,-420.392136,-420.391191,-420.438573,9
59950,CC(C)CC(C)(C)C=O,2.5324,89.21,-0.2454,-0.0169,0.2285,0.225015,42.461,-389.518305,-389.506767,-389.505823,-389.554751,9
59951,CC(C)CC(C)(O)C=O,2.9628,82.29,-0.2496,-0.0237,0.2259,0.201076,41.539,-425.444062,-425.432614,-425.43167,-425.480532,9
59952,CC(C)OC(C)(C)C=O,2.8197,82.63,-0.2492,-0.0234,0.2258,0.199975,41.558,-425.44243,-425.430768,-425.429824,-425.480359,9
59953,CC(O)CC(C)(C)C=O,2.9619,82.29,-0.2545,-0.0292,0.2253,0.202311,40.645,-425.449283,-425.438376,-425.437431,-425.484696,9
59954,CC(O)CC(C)(O)C=O,2.7762,75.25,-0.2454,-0.0214,0.224,0.178365,39.446,-461.378075,-461.367286,-461.366342,-461.414074,9
59955,CC(C)CC(C)C(C)=O,2.5133,89.58,-0.2375,-0.0077,0.2298,0.225269,42.279,-389.528741,-389.51693,-389.515986,-389.566683,9
59956,CC(C)CC(C)C(N)=O,3.3613,86.13,-0.2394,0.0381,0.2775,0.214752,42.049,-405.6015,-405.589592,-405.588648,-405.640143,9
59957,CC(C)CC([NH3+])C([O-])=O,5.1791,78.43,-0.2484,0.0187,0.2671,0.193222,38.509,-441.530683,-441.520132,-441.519188,-441.567006,9
59958,CC(C)CC(O)C(C)=O,2.7065,83.22,-0.2631,-0.0245,0.2386,0.202016,40.461,-425.460345,-425.449076,-425.448132,-425.497602,9
59959,CC(C)CC(O)C(N)=O,3.8351,79.34,-0.2581,0.0203,0.2785,0.191666,40.198,-441.532334,-441.521166,-441.520222,-441.56954,9
59960,CC(C)CN(C)C(=O)C,3.4287,87.13,-0.2318,0.0349,0.2667,0.214783,41.014,-405.591668,-405.580057,-405.579112,-405.629335,9
59961,CC(C)CN(C)C(=O)N,3.6086,83.28,-0.2281,0.0627,0.2908,0.204586,40.364,-421.654422,-421.643241,-421.642297,-421.691047,9
59962,CC(C)[NH2+]C(C)C([O-])=O,5.2678,78.77,-0.2416,0.0239,0.2655,0.192662,38.356,-441.528596,-441.518064,-441.51712,-441.564773,9
59963,CC(C)OC(C)C(C)=O,2.9107,83.0,-0.2374,-0.0105,0.2269,0.200586,41.086,-425.453566,-425.441951,-425.441007,-425.49185,9
59964,CC(C)OC(C)C(N)=O,3.9867,79.71,-0.2345,0.0301,0.2646,0.190276,40.733,-441.521947,-441.510389,-441.509445,-441.559555,9
59965,CC(C[NH+](C)C)C([O-])=O,15.4536,82.5,-0.1631,-0.0042,0.1589,0.192533,38.552,-441.448746,-441.437845,-441.4369,-441.486336,9
59966,CC([NH3+])CC(C)C([O-])=O,6.5533,78.63,-0.2386,0.0369,0.2756,0.193878,37.871,-441.531706,-441.521517,-441.520573,-441.567016,9
59967,CC([NH3+])CC(O)C([O-])=O,6.5709,71.99,-0.2479,0.0268,0.2747,0.170454,36.125,-477.464665,-477.45488,-477.453936,-477.499905,9
59968,CC(O)CC(C)C(C)=O,2.5295,82.24,-0.238,-0.008,0.23,0.201756,41.085,-425.45837,-425.446833,-425.445889,-425.495879,9
59969,CC(O)CC(C)C(N)=O,3.7674,78.78,-0.2355,0.0361,0.2716,0.19264,39.83,-441.532607,-441.521833,-441.520889,-441.568253,9
59970,CC(O)CC([NH3+])C([O-])=O,4.7784,71.63,-0.2445,0.0251,0.2697,0.170311,36.739,-477.460276,-477.450295,-477.449351,-477.495605,9
59971,CC(O)CC(O)C(C)=O,3.7268,76.42,-0.2511,-0.0353,0.2158,0.179191,38.483,-461.391097,-461.380521,-461.379577,-461.427141,9
59972,CC(O)CC(O)C(N)=O,4.9978,72.55,-0.2488,0.0098,0.2585,0.168963,38.109,-477.4632,-477.452787,-477.451843,-477.499044,9
59973,CC(O)CN(C)C(C)=O,2.5067,80.32,-0.2275,0.0389,0.2664,0.191452,39.824,-441.519064,-441.507779,-441.506834,-441.556108,9
59974,CC(O)CN(C)C(N)=O,3.4838,76.47,-0.2235,0.0638,0.2873,0.181146,39.125,-457.580732,-457.569842,-457.568897,-457.617318,9
59975,C[NH+](C)CC(N)C([O-])=O,4.9462,75.29,-0.2292,0.0213,0.2505,0.182598,36.781,-457.562925,-457.552901,-457.551956,-457.598082,9
59976,C[NH+](C)CC(O)C([O-])=O,10.4332,70.78,-0.196,0.0232,0.2192,0.170864,34.484,-477.412763,-477.403326,-477.402382,-477.447288,9
59977,CC(C)CC(C)C(C)C,0.0549,99.66,-0.2921,0.0799,0.372,0.27259,45.786,-354.778376,-354.766043,-354.765099,-354.816873,9
59978,CC(C)CC(C)C(C)O,1.4514,92.39,-0.2591,0.0674,0.3265,0.249079,44.678,-390.70719,-390.695083,-390.694138,-390.744568,9
59979,CC(C)CC(O)C(C)C,1.3372,92.63,-0.2597,0.0672,0.3268,0.249189,44.556,-390.709023,-390.696948,-390.696004,-390.746603,9
59980,CC(C)CC(O)C(C)O,2.25,85.78,-0.2562,0.0615,0.3177,0.225988,43.001,-426.639045,-426.627393,-426.626449,-426.675977,9
59981,CC(C)OC(C)C(C)C,0.9438,93.21,-0.2426,0.0795,0.3221,0.24814,44.599,-390.707835,-390.695699,-390.694755,-390.745379,9
59982,CC(C)OC(C)C(C)O,1.9647,85.9,-0.2438,0.0716,0.3154,0.224446,43.531,-426.6344,-426.622416,-426.621472,-426.67196,9
59983,CC(O)CC(C)C(C)C,1.5095,93.02,-0.2635,0.0698,0.3333,0.249291,44.476,-390.704424,-390.692476,-390.691532,-390.74184,9
59984,CC(O)CC(C)C(C)O,1.7262,85.34,-0.2584,0.0671,0.3255,0.225705,43.404,-426.634836,-426.623041,-426.622097,-426.672066,9
59985,CC(O)CC(O)C(C)C,2.5858,85.75,-0.249,0.0582,0.3073,0.226354,42.558,-426.640341,-426.628903,-426.627959,-426.67683,9
59986,CC(O)CC(O)C(C)O,4.2378,78.95,-0.2424,0.0536,0.296,0.203169,40.954,-462.570385,-462.559403,-462.558459,-462.606248,9
59987,CC(C)CC(C)C1CC1,0.1304,96.1,-0.2702,0.0825,0.3527,0.250434,42.17,-353.558447,-353.547225,-353.546281,-353.594806,9
59988,CC(C)CC(C)C1CO1,1.6677,89.36,-0.2608,0.0788,0.3396,0.226817,40.236,-389.480055,-389.469099,-389.468155,-389.516759,9
59989,CC(C)CC(C)N1CC1,0.9443,93.34,-0.2289,0.0793,0.3082,0.238717,41.142,-369.594136,-369.583138,-369.582194,-369.630167,9
59990,CC(C)CC(O)C1CC1,1.3947,89.52,-0.2582,0.0745,0.3327,0.226774,41.013,-389.485837,-389.474715,-389.473771,-389.522766,9
59991,CC(C)CC(O)C1CN1,1.6639,85.94,-0.245,0.0687,0.3136,0.215757,39.923,-405.525819,-405.514884,-405.513939,-405.562674,9
59992,CC(C)CC(O)C1CO1,1.3851,82.44,-0.2633,0.0789,0.3422,0.203725,38.52,-425.411352,-425.400912,-425.399968,-425.447347,9
59993,CC(C)OC(C)C1CC1,0.9021,90.02,-0.241,0.0795,0.3204,0.225988,40.883,-389.483701,-389.472581,-389.471637,-389.52072,9
59994,CC(C)OC(C)C1CN1,2.2217,85.95,-0.2361,0.0718,0.308,0.215356,39.619,-405.525049,-405.514236,-405.513292,-405.561481,9
59995,CC(C)OC(C)C1CO1,1.1979,82.3,-0.2427,0.0808,0.3235,0.202632,38.884,-425.407384,-425.396727,-425.395783,-425.44339,9
59996,CC(O)CC(C)C1CC1,1.3591,89.16,-0.2606,0.0718,0.3324,0.227104,40.897,-389.486596,-389.475714,-389.47477,-389.522416,9
59997,CC(O)CC(C)C1CO1,1.7504,82.03,-0.2583,0.0688,0.3271,0.203401,38.996,-425.407446,-425.396767,-425.395823,-425.444151,9
59998,CC(O)CC(C)N1CC1,1.3622,86.28,-0.226,0.0707,0.2968,0.215461,39.856,-405.522733,-405.512093,-405.511149,-405.558149,9
59999,CC(O)CC(O)C1CC1,2.8609,82.8,-0.2465,0.0657,0.3123,0.204217,38.877,-425.417055,-425.406679,-425.405734,-425.452735,9
60000,CC(O)CC(O)C1CN1,3.1383,79.01,-0.2326,0.056,0.2886,0.193651,37.438,-441.459626,-441.449657,-441.448713,-441.494718,9
60001,CC(O)CC(O)C1CO1,3.2341,75.58,-0.2496,0.0722,0.3218,0.180954,36.478,-461.341931,-461.33218,-461.331236,-461.376822,9
60002,CC(C)CC(C)CC#C,0.7459,95.53,-0.2581,0.055,0.3131,0.225592,42.672,-352.33971,-352.328124,-352.32718,-352.376814,9
60003,CC(C)CC(C)CC#N,4.142,90.32,-0.3102,0.0353,0.3455,0.215473,40.524,-368.448932,-368.43774,-368.436796,-368.485752,9
60004,CC(C)CC(O)CC#C,1.6499,88.64,-0.2541,0.0488,0.303,0.201926,41.505,-388.265151,-388.253772,-388.252828,-388.302129,9
60005,CC(C)CC(O)CC#N,4.9904,83.58,-0.2849,0.0296,0.3145,0.191821,39.32,-404.37372,-404.362762,-404.361818,-404.410448,9
60006,CC(C)CN(C)CC#N,4.1034,87.68,-0.2353,0.0227,0.258,0.203667,39.527,-384.476441,-384.465373,-384.464429,-384.513286,9
60007,CC(C)OC(C)CC#C,1.3195,87.89,-0.2456,0.0571,0.3027,0.20109,41.456,-388.264391,-388.252971,-388.252027,-388.301547,9
60008,CC(C)OC(C)CC#N,4.168,83.07,-0.2607,0.0376,0.2983,0.19088,39.332,-404.373884,-404.362828,-404.361884,-404.411006,9
60009,CC(O)CC(C)CC#C,1.9357,88.53,-0.2564,0.0575,0.3139,0.201946,41.531,-388.266604,-388.255241,-388.254297,-388.30381,9
60010,CC(O)CC(C)CC#N,5.189,83.27,-0.2778,0.0386,0.3165,0.191819,39.383,-404.375921,-404.364916,-404.363972,-404.413093,9
60011,CC(O)CC(O)CC#C,2.2091,81.75,-0.2528,0.0398,0.2926,0.179118,39.49,-424.195861,-424.185129,-424.184185,-424.231855,9
60012,CC(O)CC(O)CC#N,3.8931,75.79,-0.2718,0.0351,0.3069,0.16927,37.122,-440.307697,-440.29754,-440.296596,-440.343229,9
60013,CC(O)CN(C)CC#N,4.0957,80.83,-0.2494,0.0162,0.2657,0.180773,37.724,-420.404911,-420.394403,-420.393459,-420.440983,9
60014,CC(C)CC(C)CC=O,2.8432,90.46,-0.2469,-0.019,0.2279,0.225236,41.558,-389.516998,-389.505316,-389.504372,-389.555004,9
60015,CC(C)CC(C)NC=O,3.5086,86.98,-0.2507,0.0312,0.282,0.215603,40.55,-405.593794,-405.582604,-405.58166,-405.630516,9
60016,CC(C)CC(C)OC=O,3.9684,83.85,-0.2742,0.0094,0.2837,0.202268,39.674,-425.467665,-425.456421,-425.455477,-425.505392,9
60017,CC(C)CC(O)CC=O,3.3404,83.56,-0.2425,-0.0199,0.2226,0.201828,40.311,-425.443567,-425.432165,-425.431221,-425.481531,9
60018,CC(C)OC(C)CC=O,3.2172,83.69,-0.2391,-0.0173,0.2218,0.201138,40.231,-425.442523,-425.431117,-425.430173,-425.480422,9
60019,CC(O)CC(C)CC=O,3.6564,83.51,-0.2455,-0.0166,0.2289,0.201813,40.313,-425.444362,-425.432966,-425.432021,-425.482261,9
60020,CC(O)CC(C)NC=O,4.8103,80.03,-0.2443,0.0151,0.2594,0.192975,38.464,-441.526787,-441.516371,-441.515427,-441.561968,9
60021,CC(O)CC(C)OC=O,5.0754,76.8,-0.2705,0.0146,0.2851,0.178865,38.443,-461.395213,-461.384277,-461.383333,-461.432507,9
60022,CC(O)CC(O)CC=O,5.3132,76.92,-0.2357,-0.0106,0.2252,0.179041,38.415,-461.375483,-461.364694,-461.36375,-461.412451,9
60023,CC(O)CN(C)CC=O,2.3286,80.94,-0.2412,-0.0321,0.2091,0.190831,38.671,-441.477384,-441.466513,-441.465568,-441.514149,9
60024,CC(C)CC(C=O)C#C,2.1925,86.0,-0.2522,-0.032,0.2202,0.178294,38.976,-387.07329,-387.062364,-387.06142,-387.110047,9
60025,CC(C)CC(C=O)C#N,2.8859,80.83,-0.276,-0.0505,0.2254,0.16787,36.97,-403.180003,-403.169335,-403.168391,-403.217062,9
60026,CC(C)NC(C=O)C#N,3.4263,77.84,-0.2567,-0.055,0.2018,0.156293,36.49,-419.214843,-419.2043,-419.203356,-419.251814,9
60027,CC(C)OC(C=O)C#C,2.701,79.65,-0.25,-0.0357,0.2143,0.153643,37.671,-422.989583,-422.97878,-422.977836,-423.026737,9
60028,CC(C)OC(C=O)C#N,3.979,74.0,-0.28,-0.0583,0.2216,0.143203,35.742,-439.094855,-439.084328,-439.083384,-439.132141,9
60029,CC(O)CC(C=O)C#C,3.124,79.7,-0.2401,-0.0149,0.2251,0.154691,37.84,-423.000784,-422.990138,-422.989194,-423.036982,9
60030,CC(O)CC(C=O)C#N,3.1717,73.47,-0.2789,-0.0487,0.2303,0.144466,35.514,-439.108602,-439.09841,-439.097466,-439.144766,9
60031,CN(C)CC(C=O)C#N,2.4519,77.91,-0.2297,-0.0525,0.1772,0.156455,35.66,-419.20827,-419.197944,-419.197,-419.244652,9
60032,CC(C)CC(C=O)C=O,2.185,80.59,-0.2573,-0.0544,0.2029,0.178019,37.722,-424.251977,-424.241105,-424.24016,-424.289379,9
60033,CC(C)CN(C=N)C=O,5.3867,82.81,-0.2405,-0.0179,0.2227,0.180586,37.235,-420.432239,-420.421657,-420.420712,-420.468703,9
60034,CC(C)CN(C=O)C=O,5.8746,77.83,-0.2508,-0.036,0.2148,0.168213,36.294,-440.332015,-440.321665,-440.320721,-440.368045,9
60035,CC(C)NC(C=O)C=O,2.1352,77.97,-0.2378,-0.0547,0.1831,0.166898,36.884,-440.296053,-440.285559,-440.284615,-440.332439,9
60036,CC(C)OC(C=O)C=O,2.432,74.01,-0.2494,-0.0516,0.1978,0.153662,36.44,-460.172392,-460.161814,-460.16087,-460.209026,9
60037,CC(O)CC(C=O)C=O,1.3456,73.31,-0.2661,-0.056,0.2101,0.155151,35.97,-460.181623,-460.171442,-460.170497,-460.217444,9
60038,CC(O)CN(C=N)C=O,2.1747,76.13,-0.2541,-0.035,0.219,0.158412,35.071,-456.3757,-456.365965,-456.365021,-456.411189,9
60039,CC(O)CN(C=O)C=O,7.0821,71.28,-0.2481,-0.0317,0.2164,0.144563,35.13,-476.2571,-476.246992,-476.246048,-476.292894,9
60040,CC(C)CC1(C)CC1C,0.1499,96.43,-0.2526,0.0809,0.3335,0.249927,43.053,-353.562062,-353.550679,-353.549735,-353.598128,9
60041,CC(C)CC1(C)CC1O,1.2773,89.19,-0.2493,0.0817,0.331,0.226265,41.833,-389.485333,-389.474264,-389.47332,-389.521054,9
60042,CC(C)CC1(C)CN1C,1.1115,93.26,-0.218,0.0778,0.2957,0.237957,42.199,-369.596241,-369.584962,-369.584018,-369.63231,9
60043,CC(C)CC1(C)OC1C,1.7012,89.56,-0.2545,0.0828,0.3373,0.225723,41.614,-389.494313,-389.483085,-389.48214,-389.530622,9
60044,CC(C)CC1(O)CC1C,1.2208,89.34,-0.2486,0.0661,0.3147,0.22614,41.963,-389.488574,-389.477423,-389.476479,-389.5245,9
60045,CC(C)CC1(O)CC1O,1.9622,82.2,-0.2434,0.0653,0.3088,0.202406,40.786,-425.41097,-425.400098,-425.399154,-425.446751,9
60046,CC(C)OC1(C)CC1C,0.9799,90.11,-0.2377,0.0816,0.3193,0.225138,41.949,-389.487559,-389.476274,-389.47533,-389.52398,9
60047,CC(C)OC1(C)CC1O,1.7115,82.72,-0.2234,0.0738,0.2972,0.202193,40.334,-425.407945,-425.39728,-425.396336,-425.443248,9
60048,CC(O)CC1(C)CC1C,1.403,89.92,-0.2486,0.0723,0.321,0.226298,41.865,-389.488195,-389.477,-389.476056,-389.524737,9
60049,CC(O)CC1(C)CC1O,1.9096,82.36,-0.2409,0.0745,0.3154,0.202829,40.627,-425.413116,-425.402305,-425.401361,-425.44877,9
60050,CC(O)CC1(C)CN1C,1.9685,86.3,-0.2191,0.0643,0.2833,0.21423,41.096,-405.522481,-405.511357,-405.510412,-405.558654,9
60051,CC(O)CC1(C)NC1C,3.3183,86.22,-0.2377,0.0668,0.3045,0.216201,39.74,-405.540719,-405.530305,-405.52936,-405.576012,9
60052,CC(O)CC1(C)OC1C,2.7722,82.31,-0.2509,0.0803,0.3313,0.203151,39.439,-425.425692,-425.415245,-425.414301,-425.460892,9
60053,CC(O)CC1(O)CC1C,2.3096,82.15,-0.2419,0.0599,0.3018,0.203349,40.013,-425.417506,-425.406937,-425.405993,-425.452851,9
60054,CC(O)CC1(O)CC1O,1.8777,75.37,-0.2321,0.0662,0.2983,0.179926,38.623,-461.344366,-461.334249,-461.333305,-461.379096,9
60055,CC(C)CC1(CCC1)C,0.0927,95.79,-0.2742,0.0741,0.3484,0.250907,41.432,-353.561177,-353.550394,-353.54945,-353.596683,9
60056,CC(C)CC1(C)CCO1,1.6086,88.92,-0.2397,0.0753,0.3149,0.22698,39.846,-389.490364,-389.479651,-389.478707,-389.526465,9
60057,CC(C)CC1(COC1)C,2.0071,88.24,-0.2418,0.0644,0.3061,0.227269,39.544,-389.480721,-389.470154,-389.46921,-389.516242,9
60058,CC(C)CC1(CCC1)O,1.3054,88.78,-0.2524,0.0684,0.3208,0.227518,40.179,-389.490782,-389.480378,-389.479434,-389.525817,9
60059,CC(C)CC1(COC1)O,0.8233,81.55,-0.2504,0.0578,0.3082,0.203569,38.372,-425.409394,-425.399085,-425.398141,-425.444878,9
60060,CC(C)OC1(CCC1)C,0.9984,89.47,-0.2363,0.078,0.3143,0.226497,40.233,-389.489114,-389.478522,-389.477578,-389.524663,9
60061,CC(C)OC1(COC1)C,2.179,82.09,-0.2443,0.0669,0.3113,0.202688,38.412,-425.406169,-425.395714,-425.39477,-425.442011,9
60062,CC(O)CC1(C)CCC1,1.2889,88.77,-0.256,0.0646,0.3206,0.227367,40.258,-389.489031,-389.478478,-389.477533,-389.524344,9
60063,CC(O)CC1(C)CCO1,0.9935,82.14,-0.2387,0.0698,0.3085,0.203488,38.647,-425.417361,-425.406934,-425.405989,-425.453119,9
60064,CC(O)CC1(C)COC1,2.4548,81.4,-0.2403,0.0573,0.2976,0.203759,38.333,-425.408931,-425.398574,-425.39763,-425.444503,9
60065,CC(O)CC1(O)CCC1,2.3653,81.51,-0.2467,0.051,0.2978,0.204464,38.402,-425.420139,-425.410163,-425.409219,-425.454883,9
60066,CC(O)CC1(O)COC1,2.1216,74.85,-0.2429,0.0624,0.3053,0.17989,37.323,-461.33791,-461.327739,-461.326794,-461.373435,9
60067,CC(C)CC1(CC1)C#C,0.5678,91.99,-0.2396,0.0551,0.2947,0.203065,39.864,-351.120792,-351.110271,-351.109327,-351.156222,9
60068,CC(C)CC1(CC1)C#N,3.9489,86.59,-0.2816,0.0365,0.3181,0.192946,37.652,-367.229561,-367.219402,-367.218457,-367.264878,9
60069,CC(C)CC1(CN1)C#C,1.7431,88.43,-0.2431,0.043,0.286,0.191905,38.788,-367.159088,-367.148815,-367.147871,-367.194158,9
60070,CC(C)CC1(CN1)C#N,4.7263,83.12,-0.2713,0.0229,0.2942,0.181662,36.688,-383.266297,-383.256372,-383.255427,-383.301223,9
60071,CC(C)CC1(CO1)C#C,1.6356,84.87,-0.26,0.0249,0.285,0.178958,38.122,-387.042328,-387.032067,-387.031123,-387.077669,9
60072,CC(C)CC1(CO1)C#N,3.6695,79.72,-0.2967,0.0034,0.3001,0.168633,36.079,-403.147567,-403.137641,-403.136697,-403.182774,9
60073,CC(C)NC1(CC1)C#N,4.4127,83.84,-0.2288,0.0299,0.2586,0.180838,37.595,-383.265187,-383.255052,-383.254108,-383.300766,9
60074,CC(C)OC1(CC1)C#C,1.0209,85.77,-0.2391,0.038,0.277,0.178412,38.626,-387.040181,-387.029823,-387.028879,-387.076056,9
60075,CC(C)OC1(CC1)C#N,3.6954,80.5,-0.272,0.0201,0.2921,0.168179,36.49,-403.147608,-403.137608,-403.136664,-403.183573,9
60076,CC(O)CC1(CC1)C#C,1.1528,85.4,-0.236,0.0571,0.2931,0.17943,38.747,-387.047406,-387.037088,-387.036143,-387.08271,9
60077,CC(O)CC1(CC1)C#N,4.903,79.81,-0.2697,0.0368,0.3065,0.169342,36.48,-403.155219,-403.145322,-403.144378,-403.190376,9
60078,CC(O)CC1(CN1)C#C,1.0077,81.28,-0.2451,0.0403,0.2854,0.168338,37.614,-403.084022,-403.073976,-403.073032,-403.118987,9
60079,CC(O)CC1(CN1)C#N,5.7614,76.64,-0.268,0.0298,0.2978,0.157689,35.679,-419.189846,-419.179997,-419.179053,-419.225185,9
60080,CC(O)CC1(CO1)C#C,1.4597,77.58,-0.258,0.0211,0.2791,0.155409,36.958,-422.967365,-422.957334,-422.95639,-423.002599,9
60081,CC(O)CC1(CO1)C#N,4.4541,73.07,-0.2768,0.0107,0.2876,0.14491,34.975,-439.072024,-439.062253,-439.061309,-439.107256,9
60082,CN(C)CC1(CC1)C#N,4.4653,84.29,-0.222,0.0389,0.2608,0.181516,36.415,-383.257988,-383.248058,-383.247113,-383.292945,9
60083,CN(C)CC1(CN1)C#N,5.2489,80.87,-0.2288,0.0246,0.2534,0.170147,35.484,-399.294577,-399.284841,-399.283896,-399.329284,9
60084,CN(C)CC1(CO1)C#N,4.1803,77.33,-0.2271,0.0053,0.2324,0.157145,34.92,-419.175787,-419.166016,-419.165072,-419.21098,9
60085,CC(C)CC1(CC1)C=O,2.7153,86.78,-0.2474,-0.0154,0.2321,0.203475,38.433,-388.303388,-388.29306,-388.292115,-388.338811,9
60086,CC(C)CC1(CN1)C=O,2.7632,82.94,-0.247,-0.024,0.223,0.192157,37.568,-404.342529,-404.332344,-404.3314,-404.377795,9
60087,CC(C)CC1(CO1)C=O,2.0515,79.6,-0.2577,-0.0376,0.2201,0.179194,36.901,-424.223992,-424.213838,-424.212894,-424.259479,9
60088,CC(C)OC1(CC1)C=O,2.6352,80.28,-0.2426,-0.0243,0.2182,0.178905,37.173,-424.223787,-424.213704,-424.212759,-424.259125,9
60089,CC(O)CC1(CC1)C=O,1.7779,80.13,-0.2455,-0.0123,0.2333,0.179897,37.294,-424.231635,-424.221514,-424.22057,-424.266956,9
60090,CC(O)CC1(CN1)C=O,3.6693,76.33,-0.2531,-0.0322,0.2209,0.168954,36.03,-440.27088,-440.261131,-440.260187,-440.305569,9
60091,CC(O)CC1(CO1)C=O,3.0216,72.83,-0.2614,-0.0395,0.2219,0.155951,35.438,-460.152128,-460.14237,-460.141426,-460.186979,9
60092,CC(C)CC12CC(C1)C2,0.1469,93.59,-0.2825,0.0823,0.3649,0.229152,37.054,-352.319079,-352.309574,-352.30863,-352.353944,9
60093,CC(C)CC12CC(C1)O2,1.7845,86.51,-0.2324,0.0844,0.3169,0.204562,36.112,-388.236058,-388.22672,-388.225776,-388.270447,9
60094,CC(C)CC12CN(C1)C2,1.9925,89.48,-0.2237,0.0715,0.2952,0.217614,36.207,-368.342667,-368.333261,-368.332316,-368.377559,9
60095,CC(C)OC12CC(C1)C2,1.0216,86.9,-0.2431,0.0872,0.3303,0.204964,35.766,-388.24708,-388.237828,-388.236884,-388.28174,9
60096,CC(C)OC12CN(C1)C2,1.9267,83.18,-0.2413,0.0747,0.3161,0.193433,34.88,-404.272988,-404.263821,-404.262877,-404.307752,9
60097,CC(O)CC12CC(C1)C2,1.4338,86.53,-0.2591,0.0706,0.3297,0.20559,35.881,-388.246679,-388.237435,-388.236491,-388.281099,9
60098,CC(O)CC12CC(C1)O2,2.508,79.35,-0.2293,0.0685,0.2978,0.180908,34.985,-424.1619,-424.152766,-424.151822,-424.196116,9
60099,CC(O)CC12CN(C1)C2,3.0475,82.52,-0.2213,0.0632,0.2846,0.194017,35.045,-404.27036,-404.261207,-404.260263,-404.304898,9
60100,CC(C)CC12CC1CC2,0.2443,93.11,-0.2407,0.0806,0.3213,0.228664,38.025,-352.340062,-352.330206,-352.329262,-352.374864,9
60101,CC(C)CC12CC1CO2,1.4285,86.28,-0.2288,0.0765,0.3053,0.204495,36.577,-388.2582,-388.248546,-388.247602,-388.293131,9
60102,CC(C)CC12CC1OC2,1.8812,85.43,-0.2281,0.0697,0.2978,0.204548,36.495,-388.253326,-388.243714,-388.242769,-388.288032,9
60103,CC(C)CC12CCC1O2,1.7524,86.13,-0.2443,0.0791,0.3234,0.204272,36.717,-388.267313,-388.257621,-388.256677,-388.302188,9
60104,CC(C)OC12CC1CC2,0.8759,86.69,-0.2303,0.0893,0.3195,0.204175,36.835,-388.261781,-388.252116,-388.251172,-388.296822,9
60105,CC(C)OC12CC1OC2,2.2166,79.14,-0.2326,0.0696,0.3022,0.180026,35.328,-424.172858,-424.163433,-424.162489,-424.207781,9
60106,CC(O)CC12CC1CC2,1.5857,86.25,-0.2375,0.0672,0.3046,0.20502,36.89,-388.266915,-388.257292,-388.256348,-388.301506,9
60107,CC(O)CC12CC1CO2,3.117,79.53,-0.243,0.065,0.308,0.181571,34.894,-424.18792,-424.178815,-424.177871,-424.221984,9
60108,CC(O)CC12CC1OC2,3.3201,78.88,-0.2228,0.0629,0.2858,0.180959,35.34,-424.181224,-424.171849,-424.170905,-424.215704,9
60109,CC(O)CC12CCC1N2,3.3264,83.03,-0.2426,0.0731,0.3157,0.194451,35.213,-404.315168,-404.30605,-404.305106,-404.349281,9
60110,CC(O)CC12CCC1O2,3.1772,79.3,-0.2501,0.0747,0.3248,0.181182,35.104,-424.196112,-424.186914,-424.18597,-424.23038,9
60111,CC(O)CC12CN1CC2,1.2701,82.26,-0.2262,0.0618,0.2881,0.193449,35.988,-404.306155,-404.29668,-404.295736,-404.340719,9
60112,CC(C)CC1=CCCC1,0.2359,95.91,-0.224,0.0338,0.2578,0.229211,38.052,-352.38779,-352.377671,-352.376726,-352.42329,9
60113,CC(C)CC1=CCOC1,1.9023,88.69,-0.2231,0.02,0.2432,0.204932,36.503,-388.302679,-388.292684,-388.29174,-388.338412,9
60114,CC(C)CC1=NCCO1,1.2016,84.11,-0.2382,0.0283,0.2665,0.194328,35.319,-404.382006,-404.372164,-404.371219,-404.418106,9
60115,CC(C)NC1=NCCO1,1.3134,81.65,-0.2113,0.0674,0.2787,0.183032,35.111,-420.439225,-420.429474,-420.42853,-420.474687,9
60116,CC(C)OC1=NCCN1,1.4738,81.14,-0.2115,0.0638,0.2753,0.183356,34.779,-420.436693,-420.427272,-420.426328,-420.471239,9
60117,CC(O)CC1=CCCC1,1.2445,88.68,-0.2254,0.0336,0.259,0.205348,37.07,-388.313541,-388.303477,-388.302533,-388.349252,9
60118,CC(O)CC1=CCOC1,0.8577,81.43,-0.2269,0.0155,0.2424,0.181444,35.32,-424.228084,-424.218349,-424.217405,-424.263572,9
60119,CC(O)CC1=NCCO1,1.9103,77.47,-0.2508,0.0196,0.2704,0.171221,33.708,-440.311139,-440.301855,-440.300911,-440.346105,9
60120,CC(C)CC1C(C)C1C,0.1095,96.37,-0.2552,0.0797,0.3348,0.250197,42.75,-353.55924,-353.547714,-353.54677,-353.595936,9
60121,CC(C)CC1C(C)C1O,1.4174,89.33,-0.2429,0.0649,0.3078,0.226879,41.258,-389.484743,-389.473658,-389.472713,-389.520814,9
60122,CC(C)CC1C(C)N1C,1.2894,92.99,-0.21,0.0762,0.2862,0.238436,41.833,-369.591975,-369.580642,-369.579698,-369.628405,9
60123,CC(C)CC1C(O)C1O,1.905,81.96,-0.2286,0.0525,0.2812,0.203411,39.694,-425.406414,-425.395707,-425.394763,-425.442563,9
60124,CC(C)OC1C(C)C1C,0.9837,89.97,-0.2256,0.08,0.3056,0.225855,41.328,-389.482876,-389.47156,-389.470616,-389.519465,9
60125,CC(C)OC1C(C)C1O,2.2405,82.82,-0.2264,0.0695,0.2959,0.202395,39.804,-425.406569,-425.395629,-425.394685,-425.443332,9
60126,CC(C)OC1C(O)C1O,2.0814,75.19,-0.2236,0.0604,0.284,0.179495,37.84,-461.329538,-461.319303,-461.318359,-461.365334,9
60127,CC(O)CC1C(C)C1C,1.3274,89.37,-0.25,0.0686,0.3186,0.226706,41.539,-389.485785,-389.474562,-389.473617,-389.522119,9
60128,CC(O)CC1C(C)C1O,1.8569,82.53,-0.2434,0.0688,0.3122,0.20324,40.166,-425.411543,-425.400574,-425.39963,-425.448056,9
60129,CC(O)CC1C(C)N1C,2.1731,86.0,-0.2101,0.0631,0.2732,0.214811,40.683,-405.518242,-405.507146,-405.506202,-405.554468,9
60130,CC(O)CC1C(O)C1O,2.0281,74.98,-0.2379,0.0406,0.2784,0.180561,38.09,-461.335823,-461.32573,-461.324786,-461.370705,9
60131,CC(O)CN1C(C)C1C,0.8677,86.43,-0.2139,0.0769,0.2908,0.214567,40.841,-405.520677,-405.509506,-405.508562,-405.557426,9
60132,CC(C)CC1C2CC1C2,0.0836,93.72,-0.2843,0.0835,0.3678,0.229588,36.6,-352.312196,-352.302793,-352.301849,-352.347114,9
60133,CC(C)CC1C2CC1O2,2.0179,85.89,-0.2326,0.076,0.3086,0.204792,35.687,-388.224342,-388.215037,-388.214093,-388.258974,9
60134,CC(C)OC1C2CC1C2,1.0128,87.26,-0.2437,0.0874,0.3311,0.205219,35.3,-388.240938,-388.231729,-388.230785,-388.275803,9
60135,CC(C)OC1C2CC1O2,2.0109,79.67,-0.2362,0.0766,0.3128,0.180503,34.311,-424.152409,-424.143319,-424.142374,-424.186985,9
60136,CC(O)CC1C2CC1C2,1.3886,86.61,-0.2594,0.0714,0.3309,0.205933,35.469,-388.239571,-388.230429,-388.229484,-388.274003,9
60137,CC(O)CC1C2CC1O2,3.0948,79.15,-0.2266,0.0649,0.2915,0.181251,34.477,-424.152017,-424.142956,-424.142012,-424.186537,9
60138,CC(C)CC1C2CCC12,0.2702,92.49,-0.2462,0.0832,0.3294,0.229075,37.596,-352.334573,-352.324835,-352.323891,-352.369389,9
60139,CC(C)CC1C2COC12,1.5192,85.74,-0.2321,0.0756,0.3076,0.204944,36.027,-388.250291,-388.240717,-388.239772,-388.28572,9
60140,CC(C)OC1C2CCC12,1.0187,86.11,-0.2321,0.0853,0.3174,0.204739,36.209,-388.259343,-388.24979,-388.248846,-388.294262,9
60141,CC(C)OC1C2COC12,2.6422,79.05,-0.2277,0.0732,0.3009,0.180504,34.635,-424.169768,-424.160463,-424.159519,-424.204597,9
60142,CC(O)CC1C2CCC12,1.2194,85.47,-0.243,0.0653,0.3083,0.205424,36.443,-388.260718,-388.25118,-388.250236,-388.29559,9
60143,CC(O)CC1C2CCN12,1.9139,82.1,-0.2213,0.0682,0.2895,0.193844,35.607,-404.29894,-404.289546,-404.288602,-404.333563,9
60144,CC(O)CC1C2COC12,1.9475,78.7,-0.2325,0.0711,0.3037,0.181464,34.79,-424.177903,-424.168668,-424.167724,-424.212464,9
60145,CC(O)CN1C2CCC12,1.9275,82.6,-0.2305,0.0643,0.2948,0.193545,35.541,-404.297491,-404.288219,-404.287275,-404.331727,9
60146,CC(C)CC1CC(=N)O1,2.8139,84.78,-0.2594,0.0302,0.2896,0.193115,36.422,-404.363872,-404.354043,-404.353098,-404.399286,9
60147,CC(C)CC1CC(=O)C1,3.0164,86.91,-0.2384,-0.0158,0.2227,0.203318,37.837,-388.311231,-388.301025,-388.300081,-388.347199,9
60148,CC(C)CC1CC(=O)N1,3.9521,83.93,-0.2457,0.0383,0.284,0.193088,36.976,-404.385055,-404.375004,-404.37406,-404.42086,9
60149,CC(C)CC1CC(=O)O1,4.0822,79.66,-0.2733,0.0124,0.2858,0.18111,35.407,-424.268817,-424.259163,-424.258218,-424.3041,9
60150,CC(C)CN1CC(=O)C1,2.5633,84.38,-0.2297,-0.0232,0.2065,0.191679,36.707,-404.345997,-404.335981,-404.335037,-404.381481,9
60151,CC(C)OC1CC(=O)C1,3.1672,80.57,-0.2402,-0.0193,0.2209,0.178985,36.549,-424.235826,-424.225821,-424.224877,-424.271771,9
60152,CC(O)CC1CC(=N)O1,3.6248,77.67,-0.2573,0.0313,0.2887,0.169612,35.22,-440.290707,-440.281153,-440.280209,-440.32579,9
60153,CC(O)CC1CC(=O)C1,4.4965,80.1,-0.232,-0.0094,0.2226,0.179859,36.601,-424.239112,-424.229186,-424.228242,-424.274719,9
60154,CC(O)CC1CC(=O)N1,4.4314,76.81,-0.245,0.0366,0.2815,0.169644,35.71,-440.312098,-440.302381,-440.301437,-440.347387,9
60155,CC(O)CC1CC(=O)O1,3.9699,72.65,-0.2705,0.0153,0.2858,0.157569,34.27,-460.196556,-460.18713,-460.186186,-460.231524,9
60156,CC(O)CN1CC(=O)C1,1.8431,77.48,-0.2453,-0.0322,0.2131,0.168709,34.974,-440.274407,-440.264898,-440.263954,-440.30936,9
60157,CC(C)CC1CC(C)C1,0.1936,97.2,-0.276,0.0823,0.3583,0.250948,41.154,-353.564539,-353.553606,-353.552662,-353.601053,9
60158,CC(C)CC1CC(C)O1,1.5725,90.13,-0.241,0.0873,0.3284,0.227241,39.451,-389.494236,-389.483598,-389.482654,-389.530649,9
60159,CC(C)CC1CC(O)C1,1.4367,89.87,-0.2524,0.077,0.3294,0.227467,39.954,-389.488952,-389.478288,-389.477344,-389.525226,9
60160,CC(C)OC1CC(C)C1,0.9783,91.0,-0.2396,0.0814,0.321,0.226797,39.779,-389.490399,-389.479721,-389.478776,-389.526809,9
60161,CC(C)OC1CC(O)C1,2.5208,82.78,-0.2469,0.0736,0.3205,0.203732,38.065,-425.413386,-425.403293,-425.402349,-425.448917,9
60162,CC(C)OC1CN(C1)C,1.5041,88.16,-0.206,0.0819,0.2879,0.214994,38.7,-405.5205,-405.509913,-405.508969,-405.556678,9
60163,CC(O)CC1CC(C)C1,1.2578,90.07,-0.2558,0.0717,0.3275,0.227436,39.958,-389.492057,-389.481408,-389.480464,-389.52807,9
60164,CC(O)CC1CC(C)O1,2.5513,82.98,-0.2378,0.0723,0.3101,0.20365,38.312,-425.420661,-425.41024,-425.409295,-425.456851,9
60165,CC(O)CC1CC(O)C1,1.8569,82.76,-0.2501,0.0702,0.3203,0.203992,38.733,-425.416568,-425.406209,-425.405265,-425.452283,9
60166,CC(O)CN1CC(O)C1,1.8436,80.0,-0.2348,0.0696,0.3043,0.193039,36.963,-441.454873,-441.444951,-441.444007,-441.490133,9
60167,CC(C)CC1CC1(C)C,0.0518,97.49,-0.2541,0.0826,0.3367,0.249799,43.043,-353.564133,-353.552704,-353.55176,-353.600657,9
60168,CC(C)CC1CC1(C)O,1.2085,89.95,-0.2448,0.0784,0.3232,0.226015,41.932,-389.489101,-389.477971,-389.477026,-389.525182,9
60169,CC(C)CC1OC1(C)C,1.5902,90.4,-0.254,0.0823,0.3362,0.225489,41.642,-389.495811,-389.484476,-389.483532,-389.532703,9
60170,CC(C)OC1CC1(C)C,0.9308,90.97,-0.231,0.0898,0.3208,0.225353,41.751,-389.486879,-389.475674,-389.474729,-389.523109,9
60171,CC(C)OC1CC1(C)O,0.5602,83.28,-0.2293,0.0794,0.3088,0.201705,40.579,-425.411362,-425.400512,-425.399568,-425.447111,9
60172,CC(O)CC1CC1(C)C,1.4017,90.11,-0.2474,0.0718,0.3191,0.225976,41.976,-389.489886,-389.478593,-389.477648,-389.526553,9
60173,CC(O)CC1CC1(C)O,2.1225,82.83,-0.2422,0.0684,0.3106,0.202194,40.886,-425.414757,-425.403739,-425.402795,-425.451161,9
60174,CC(O)CC1NC1(C)C,3.3209,86.73,-0.2377,0.0654,0.3032,0.216363,39.707,-405.541216,-405.530832,-405.529888,-405.576168,9
60175,CC(O)CC1OC1(C)C,1.5825,82.5,-0.2486,0.0663,0.3149,0.201912,40.472,-425.421981,-425.410931,-425.409986,-425.458552,9
60176,CC(O)CN1CC1(C)C,2.1985,87.21,-0.2276,0.0821,0.3097,0.214632,40.669,-405.52939,-405.518478,-405.517534,-405.565648,9
60177,CC(C)CC1CC1C#C,0.901,92.61,-0.2391,0.0512,0.2902,0.203285,39.462,-351.120582,-351.11006,-351.109116,-351.156434,9
60178,CC(C)CC1CC1C#N,4.2332,87.49,-0.2839,0.0311,0.315,0.193235,37.239,-367.229484,-367.219328,-367.218384,-367.265312,9
60179,CC(C)CC1NC1C#C,1.5444,89.6,-0.2446,0.0375,0.2821,0.192042,38.497,-367.160093,-367.149709,-367.148764,-367.196083,9
60180,CC(C)CC1NC1C#N,4.7051,84.24,-0.2743,0.0165,0.2908,0.181739,36.418,-383.26692,-383.256886,-383.255942,-383.302801,9
60181,CC(C)CC1OC1C#C,1.5742,85.78,-0.2593,0.0209,0.2802,0.17922,37.723,-387.042602,-387.032304,-387.03136,-387.078574,9
60182,CC(C)CC1OC1C#N,3.7479,80.38,-0.2961,-0.0025,0.2936,0.168825,35.709,-403.147655,-403.137739,-403.136795,-403.183208,9
60183,CC(C)CN1CC1C#C,0.8622,90.14,-0.2287,0.0342,0.2629,0.191372,38.499,-367.154494,-367.144101,-367.143157,-367.190262,9
60184,CC(C)CN1CC1C#N,3.2132,84.38,-0.2553,0.0131,0.2685,0.181189,36.381,-383.259999,-383.249999,-383.249055,-383.2955,9
60185,CC(C)OC1CC1C#C,1.3503,85.82,-0.2278,0.0496,0.2775,0.178898,38.139,-387.040529,-387.030282,-387.029338,-387.07606,9
60186,CC(C)OC1CC1C#N,5.214,81.14,-0.2598,0.0345,0.2943,0.168633,35.949,-403.147623,-403.137687,-403.136743,-403.183367,9
60187,CC(O)CC1CC1C#C,2.1195,85.95,-0.2353,0.0546,0.2898,0.179723,38.29,-387.046645,-387.036358,-387.035414,-387.082321,9
60188,CC(O)CC1CC1C#N,3.1684,80.19,-0.2685,0.0317,0.3002,0.169665,36.048,-403.155601,-403.145737,-403.144792,-403.191091,9
60189,CC(O)CC1NC1C#C,3.2011,82.47,-0.2451,0.0258,0.2709,0.16924,36.523,-403.08993,-403.080212,-403.079268,-403.124862,9
60190,CC(O)CC1NC1C#N,5.1974,77.25,-0.2578,0.0043,0.2621,0.158857,34.594,-419.194994,-419.185594,-419.18465,-419.22974,9
60191,CC(O)CC1OC1C#C,1.8313,77.64,-0.256,0.0207,0.2767,0.155675,36.546,-422.969129,-422.959111,-422.958167,-423.00496,9
60192,CC(O)CC1OC1C#N,3.4804,72.59,-0.2777,-0.0023,0.2755,0.145352,34.491,-439.073934,-439.064281,-439.063337,-439.109475,9
60193,CC(O)CN1CC1C#C,1.7782,82.7,-0.2277,0.0345,0.2622,0.16791,37.3,-403.079304,-403.069239,-403.068294,-403.114534,9
60194,CC(O)CN1CC1C#N,2.6679,76.29,-0.2441,0.0079,0.252,0.158216,34.883,-419.183533,-419.174089,-419.173145,-419.217752,9
60195,CN(C)CC1OC1C#N,3.2863,77.8,-0.2252,-0.0045,0.2208,0.157401,34.552,-419.176116,-419.166394,-419.16545,-419.211486,9
60196,CC(C)CC1CC1C=O,3.4092,88.21,-0.2439,-0.0155,0.2284,0.203573,38.19,-388.29993,-388.289491,-388.288546,-388.336022,9
60197,CC(C)CC1CN1C=O,3.6636,84.41,-0.2486,0.0043,0.253,0.192425,36.918,-404.35184,-404.341643,-404.340699,-404.387725,9
60198,CC(C)CC1NC1C=O,3.256,84.62,-0.2474,-0.0256,0.2218,0.192075,37.414,-404.340259,-404.329914,-404.32897,-404.376483,9
60199,CC(C)CC1OC1C=O,2.7841,81.12,-0.2591,-0.0403,0.2189,0.17921,36.674,-424.220847,-424.210559,-424.209615,-424.257452,9
60200,CC(C)CN1CC1C=O,2.9432,86.16,-0.2394,-0.0297,0.2097,0.191524,37.338,-404.332265,-404.32195,-404.321006,-404.368213,9
60201,CC(C)OC1CC1C=O,3.2273,81.12,-0.2375,-0.0138,0.2236,0.179151,36.852,-424.22207,-424.211928,-424.210984,-424.257848,9
60202,CC(O)CC1CC1C=O,4.483,81.53,-0.2402,-0.0118,0.2284,0.179946,37.029,-424.22608,-424.215849,-424.214905,-424.262152,9
60203,CC(O)CC1CN1C=O,4.1784,77.4,-0.2487,0.0037,0.2524,0.16882,35.738,-440.278362,-440.268411,-440.267467,-440.314022,9
60204,CC(O)CC1NC1C=O,3.1396,77.61,-0.2538,-0.0376,0.2162,0.169334,35.47,-440.268932,-440.259215,-440.258271,-440.304481,9
60205,CC(O)CC1OC1C=O,2.1747,72.84,-0.2591,-0.0436,0.2156,0.155903,35.208,-460.146146,-460.13628,-460.135335,-460.181792,9
60206,CC(O)CN1CC1C=O,3.4952,77.86,-0.2311,-0.0267,0.2044,0.168372,36.06,-440.252533,-440.242629,-440.241685,-440.287743,9
60207,CC(C)CC1CC2CC12,0.3216,92.53,-0.2492,0.0828,0.3321,0.228824,37.725,-352.334858,-352.325094,-352.32415,-352.369756,9
60208,CC(C)CC1CC2OC12,1.8172,85.34,-0.2485,0.0809,0.3294,0.204506,36.248,-388.25822,-388.248665,-388.24772,-388.293037,9
60209,CC(C)CC1OC2CC12,1.6222,85.8,-0.2332,0.0843,0.3175,0.204704,36.231,-388.254917,-388.245429,-388.244485,-388.289697,9
60210,CC(C)OC1CC2CC12,1.0137,86.51,-0.2404,0.082,0.3224,0.204573,36.329,-388.262035,-388.252472,-388.251527,-388.296987,9
60211,CC(C)OC1CC2NC12,2.0836,83.41,-0.2246,0.0776,0.3022,0.193013,35.605,-404.296951,-404.287505,-404.286561,-404.331858,9
60212,CC(C)OC1CC2OC12,2.6919,79.44,-0.241,0.0767,0.3177,0.180147,34.874,-424.180711,-424.171349,-424.170405,-424.215604,9
60213,CC(C)OC1CN2CC12,1.8543,82.65,-0.2327,0.0711,0.3037,0.193092,35.341,-404.298454,-404.28905,-404.288106,-404.333223,9
60214,CC(O)CC1CC2CC12,1.2228,85.52,-0.2484,0.0711,0.3195,0.205195,36.599,-388.262413,-388.25286,-388.251916,-388.2971,9
60215,CC(O)CC1CC2CN12,1.2307,82.15,-0.2251,0.0716,0.2966,0.193682,35.74,-404.301273,-404.291856,-404.290911,-404.335865,9
60216,CC(O)CC1CC2NC12,1.6507,82.28,-0.2243,0.0758,0.3002,0.193835,35.793,-404.3019,-404.292503,-404.291559,-404.336544,9
60217,CC(O)CC1CC2OC12,0.9706,78.31,-0.2487,0.0706,0.3193,0.180945,35.075,-424.186149,-424.176829,-424.175884,-424.22082,9
60218,CC(O)CC1CN2CC12,2.7354,81.6,-0.2272,0.0641,0.2913,0.193725,35.599,-404.300031,-404.290638,-404.289693,-404.334612,9
60219,CC(O)CC1OC2CC12,3.281,78.77,-0.2471,0.0712,0.3183,0.181888,34.388,-424.185812,-424.176925,-424.175981,-424.219635,9
60220,CC(C)CC1CC=CC1,0.127,93.95,-0.2335,0.0313,0.2648,0.229081,37.906,-352.381013,-352.37101,-352.370066,-352.416458,9
60221,CC(C)CC1CN=CO1,1.7996,82.62,-0.2459,0.0255,0.2714,0.194309,35.087,-404.375547,-404.365945,-404.365001,-404.411046,9
60222,CC(C)OC1CC=CC1,1.0333,87.57,-0.2356,0.0322,0.2678,0.204666,36.592,-388.30503,-388.295225,-388.29428,-388.340566,9
60223,CC(C)OC1CN=CO1,2.4157,76.34,-0.2549,0.0239,0.2788,0.170299,33.579,-440.307382,-440.298164,-440.29722,-440.342306,9
60224,CC(O)CC1CC=CC1,1.4017,86.98,-0.2319,0.032,0.2639,0.205458,36.766,-388.307651,-388.297913,-388.296968,-388.342781,9
60225,CC(O)CC1CN=CO1,2.4762,75.44,-0.244,0.0267,0.2707,0.170908,33.821,-440.302873,-440.293599,-440.292654,-440.33781,9
60226,CC(C)CC1CCC1=O,2.6348,86.94,-0.2389,-0.0185,0.2204,0.203823,37.608,-388.311975,-388.301763,-388.300819,-388.348215,9
60227,CC(C)CC1CNC1=O,3.3284,83.29,-0.2442,0.0361,0.2802,0.193462,36.775,-404.382944,-404.372837,-404.371893,-404.418693,9
60228,CC(C)CC1COC1=N,2.3956,83.73,-0.2624,0.026,0.2883,0.193508,36.199,-404.357502,-404.347676,-404.346731,-404.392933,9
60229,CC(C)CC1COC1=O,3.797,78.55,-0.2701,0.0102,0.2803,0.181611,35.165,-424.263582,-424.253883,-424.252939,-424.298973,9
60230,CC(C)CC1NCC1=O,2.5617,83.92,-0.2414,-0.0228,0.2186,0.192523,36.847,-404.350662,-404.34057,-404.339626,-404.386568,9
60231,CC(C)CC1OCC1=O,1.0522,80.33,-0.256,-0.0317,0.2243,0.179897,35.892,-424.23125,-424.221341,-424.220397,-424.2668,9
60232,CC(C)CN1CCC1=O,3.4941,84.64,-0.2386,0.0367,0.2752,0.19339,36.355,-404.382728,-404.372668,-404.371724,-404.418759,9
60233,CC(C)NC1COC1=N,2.9223,80.96,-0.2316,0.0235,0.2551,0.182059,35.617,-420.395199,-420.385538,-420.384594,-420.430339,9
60234,CC(C)NC1COC1=O,4.6393,76.17,-0.2353,0.0059,0.2412,0.169756,34.954,-440.301591,-440.291989,-440.291045,-440.336736,9
60235,CC(C)OC1CCC1=O,2.0991,80.39,-0.2245,-0.0235,0.201,0.179551,36.345,-424.232985,-424.222946,-424.222002,-424.268977,9
60236,CC(C)OC1CNC1=O,2.8891,77.4,-0.2324,0.0247,0.257,0.169284,35.334,-440.303193,-440.293439,-440.292495,-440.338369,9
60237,CC(C)OC1COC1=N,1.9558,77.59,-0.2562,0.0151,0.2713,0.169204,34.859,-440.278469,-440.2689,-440.267956,-440.313569,9
60238,CC(C)OC1COC1=O,3.6083,72.59,-0.2541,-0.002,0.2521,0.157231,33.834,-460.182663,-460.173245,-460.172301,-460.21766,9
60239,CC(O)CC1CCC1=O,3.3593,79.82,-0.2362,-0.015,0.2213,0.180309,36.421,-424.240273,-424.230342,-424.229398,-424.275771,9
60240,CC(O)CC1CNC1=O,2.3019,76.38,-0.2425,0.0389,0.2814,0.169871,35.663,-440.310505,-440.300619,-440.299675,-440.345915,9
60241,CC(O)CC1COC1=N,1.5546,76.62,-0.2598,0.0308,0.2906,0.169971,35.11,-440.286561,-440.276914,-440.275969,-440.321689,9
60242,CC(O)CC1COC1=O,3.2816,71.7,-0.2676,0.0134,0.2809,0.157986,34.05,-460.191386,-460.181908,-460.180963,-460.226467,9
60243,CC(O)CC1NCC1=O,2.4945,77.04,-0.2502,-0.0354,0.2148,0.169848,34.74,-440.28069,-440.271289,-440.270345,-440.315518,9
60244,CC(O)CC1OCC1=O,0.9802,73.36,-0.2579,-0.0412,0.2167,0.156925,34.2,-460.160513,-460.151146,-460.150202,-460.195254,9
60245,CC(O)CN1CCC1=O,4.5366,77.74,-0.248,0.0222,0.2701,0.170793,34.036,-440.315244,-440.305965,-440.30502,-440.349891,9
60246,CC(C)CC1CCC1C,0.1661,96.19,-0.2747,0.0792,0.3538,0.25128,41.029,-353.560697,-353.549856,-353.548912,-353.596817,9
60247,CC(C)CC1CCC1O,1.3716,88.79,-0.2529,0.0762,0.3291,0.228086,39.657,-389.487365,-389.476909,-389.475965,-389.522924,9
60248,CC(C)CC1COC1C,1.7891,89.0,-0.239,0.0767,0.3157,0.227333,39.387,-389.485796,-389.475013,-389.474069,-389.522519,9
60249,CC(C)CC1OCC1C,1.6051,89.48,-0.2392,0.0814,0.3206,0.227427,39.335,-389.486352,-389.475541,-389.474597,-389.523672,9
60250,CC(C)CC1OCC1O,2.4744,82.62,-0.2442,0.0619,0.306,0.203606,38.247,-425.410243,-425.399643,-425.398699,-425.446999,9
60251,CC(C)OC1CCC1C,0.962,89.8,-0.2389,0.0788,0.3176,0.227016,39.724,-389.488127,-389.477414,-389.47647,-389.524443,9
60252,CC(C)OC1CCC1O,2.2244,82.79,-0.2485,0.0667,0.3152,0.203729,38.133,-425.415377,-425.405087,-425.404143,-425.451508,9
60253,CC(C)OC1COC1C,2.2821,82.65,-0.2431,0.0727,0.3158,0.202924,38.066,-425.410391,-425.399784,-425.39884,-425.447281,9
60254,CC(O)CC1CCC1C,1.3504,89.1,-0.2556,0.0701,0.3257,0.227657,39.875,-389.488354,-389.477743,-389.476799,-389.524243,9
60255,CC(O)CC1CCC1O,1.6185,82.08,-0.2529,0.0716,0.3244,0.204047,38.768,-425.413911,-425.403475,-425.402531,-425.449871,9
60256,CC(O)CC1COC1C,2.5464,81.74,-0.2367,0.0628,0.2995,0.203962,38.104,-425.412991,-425.402572,-425.401628,-425.449158,9
60257,CC(O)CC1OCC1C,3.453,82.25,-0.2454,0.0698,0.3153,0.204898,37.389,-425.417354,-425.407314,-425.40637,-425.452678,9
60258,CC(O)CC1OCC1O,4.2661,75.45,-0.2438,0.0514,0.2952,0.180991,36.366,-461.340987,-461.331092,-461.330148,-461.376233,9
60259,CC(C)CC1CCC=C1,0.1032,95.25,-0.2335,0.0292,0.2627,0.229082,37.965,-352.380847,-352.370772,-352.369828,-352.416653,9
60260,CC(C)CC1COC=N1,1.4198,83.28,-0.2474,0.0219,0.2693,0.194494,35.016,-404.372671,-404.363088,-404.362144,-404.408062,9
60261,CC(C)CC1OCC=C1,1.5247,88.43,-0.2304,0.0175,0.2479,0.204825,36.446,-388.302982,-388.293123,-388.292179,-388.338588,9
60262,CC(C)OC1CCC=C1,0.9579,88.93,-0.2384,0.0242,0.2626,0.204933,36.589,-388.304695,-388.294852,-388.293908,-388.340284,9
60263,CC(C)OC1OCC=C1,0.8902,81.55,-0.2504,0.0107,0.2611,0.181117,34.825,-424.234814,-424.225366,-424.224422,-424.269831,9
60264,CC(O)CC1CCC=C1,1.4135,88.09,-0.2323,0.0297,0.262,0.205606,36.759,-388.307964,-388.298179,-388.297235,-388.343232,9
60265,CC(O)CC1COC=N1,2.4956,75.96,-0.2442,0.0238,0.2681,0.170985,33.835,-440.30039,-440.291076,-440.290132,-440.335383,9
60266,CC(O)CC1OCC=C1,3.2288,81.26,-0.2408,0.0084,0.2492,0.182102,34.589,-424.234452,-424.225245,-424.224301,-424.268908,9
60267,CC(C)CC1CCCC1,0.089,95.95,-0.294,0.0771,0.371,0.253107,39.436,-353.588002,-353.577483,-353.576539,-353.624575,9
60268,CC(C)CC1CCCO1,1.5895,89.84,-0.2418,0.0838,0.3256,0.228946,37.896,-389.512666,-389.502278,-389.501333,-389.550562,9
60269,CC(C)CC1CCOC1,1.6927,88.91,-0.2376,0.0738,0.3115,0.229155,37.818,-389.507344,-389.497026,-389.496082,-389.543633,9
60270,CC(C)CC1COCO1,1.2194,82.02,-0.2523,0.0851,0.3374,0.205241,36.161,-425.434602,-425.4246,-425.423656,-425.470883,9
60271,CC(C)CC1OCCO1,1.0556,82.69,-0.2516,0.0873,0.3389,0.205157,36.235,-425.438541,-425.428465,-425.427521,-425.474924,9
60272,CC(C)OC1CCCC1,0.9593,89.74,-0.2376,0.0778,0.3153,0.228574,38.252,-389.51151,-389.501089,-389.500145,-389.54882,9
60273,CC(C)OC1CCCO1,0.7114,82.6,-0.2523,0.0884,0.3407,0.205408,36.219,-425.446156,-425.436329,-425.435385,-425.481927,9
60274,CC(C)OC1CCOC1,1.8362,82.4,-0.2446,0.0769,0.3215,0.204904,36.395,-425.4301,-425.42015,-425.419205,-425.466497,9
60275,CC(O)CC1CCCC1,1.3224,89.02,-0.2587,0.0724,0.3311,0.229449,38.314,-389.514893,-389.504611,-389.503666,-389.551104,9
60276,CC(O)CC1CCCO1,2.0473,82.44,-0.2438,0.0738,0.3176,0.205538,36.721,-425.439679,-425.429598,-425.428654,-425.475868,9
60277,CC(O)CC1CCOC1,2.859,81.92,-0.2369,0.0663,0.3032,0.205515,36.66,-425.434345,-425.424266,-425.423322,-425.470475,9
60278,CC(O)CC1COCO1,2.5984,74.9,-0.2506,0.0685,0.3191,0.181779,34.927,-461.361323,-461.351606,-461.350661,-461.397422,9
60279,CC(O)CC1OCCO1,2.0059,75.56,-0.2549,0.0788,0.3336,0.181666,35.009,-461.363097,-461.353295,-461.352351,-461.399434,9
60280,CC(C)CN=C(C#N)N,4.9975,85.31,-0.2561,-0.0396,0.2165,0.169167,38.113,-399.348715,-399.338074,-399.337129,-399.385035,9
60281,CC(O)CN=C(N)C#N,5.0008,78.91,-0.2574,-0.0486,0.2088,0.145822,36.515,-435.280234,-435.270034,-435.26909,-435.315976,9
60282,CC(C)CN=C(C=O)N,2.6756,85.36,-0.2427,-0.0605,0.1822,0.18025,38.484,-420.432051,-420.421342,-420.420397,-420.468611,9
60283,CC(O)CN=C(N)C=O,2.0538,77.14,-0.2391,-0.0634,0.1757,0.15772,36.42,-456.361454,-456.351472,-456.350527,-456.396609,9
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60390,CC(C)CCC1OC1C,1.7493,90.43,-0.2563,0.084,0.3403,0.226428,40.482,-389.488265,-389.477097,-389.476153,-389.525506,9
60391,CC(C)CCN1CC1C,1.182,94.33,-0.2194,0.0849,0.3043,0.238636,41.147,-369.594637,-369.583419,-369.582474,-369.631851,9
60392,CC(C)COC1CC1C,0.8112,90.59,-0.2404,0.0862,0.3265,0.226344,40.531,-389.481094,-389.469994,-389.46905,-389.518036,9
60393,CC(C)COC1CC1O,2.4579,82.92,-0.2366,0.0757,0.3123,0.202857,39.207,-425.402418,-425.391674,-425.39073,-425.439147,9
60394,CC(C)OCC1CC1C,0.9468,91.07,-0.2438,0.0854,0.3292,0.226484,40.545,-389.481001,-389.469855,-389.468911,-389.518227,9
60395,CC(C)OCC1CC1O,0.9878,83.66,-0.2406,0.0797,0.3202,0.202891,39.282,-425.403896,-425.393057,-425.392113,-425.440912,9
60396,CC(C)OCC1CN1C,2.1039,87.51,-0.2227,0.0775,0.3002,0.214715,39.505,-405.512955,-405.502025,-405.501081,-405.549864,9
60397,CC(C)OCC1NC1C,1.1788,87.39,-0.2347,0.0762,0.3109,0.215354,39.68,-405.52348,-405.512593,-405.511649,-405.560168,9
60398,CC(C)OCC1OC1C,1.604,83.61,-0.2448,0.0888,0.3336,0.202461,38.978,-425.407031,-425.396217,-425.395273,-425.443946,9
60399,CC(O)CCC1CC1C,1.3545,90.22,-0.2536,0.0743,0.3279,0.227057,40.854,-389.48699,-389.475902,-389.474958,-389.523884,9
60400,CC(O)CCC1CC1O,2.4395,82.99,-0.2503,0.0754,0.3257,0.203506,39.55,-425.409466,-425.398727,-425.397783,-425.445982,9
60401,CC(O)CCC1CN1C,0.8563,86.54,-0.2203,0.0671,0.2874,0.215241,39.865,-405.518626,-405.50774,-405.506795,-405.555363,9
60402,CC(O)CCC1OC1C,1.0505,83.42,-0.2564,0.0723,0.3287,0.202968,39.251,-425.415452,-425.404603,-425.403658,-425.452241,9
60403,CC(O)CCN1CC1C,0.8922,87.22,-0.2201,0.0747,0.2948,0.215052,39.979,-405.521905,-405.510946,-405.510002,-405.558764,9
60404,CC(O)COC1CC1C,1.5998,83.12,-0.2403,0.0753,0.3157,0.202953,39.291,-425.404809,-425.394027,-425.393083,-425.441431,9
60405,CC(O)COC1CC1O,1.7105,75.8,-0.2317,0.0679,0.2996,0.180663,36.778,-461.32947,-461.319773,-461.318828,-461.363987,9
60406,CC(C)CCC1CCC1,0.1221,97.1,-0.2804,0.0849,0.3653,0.251602,40.371,-353.561493,-353.550651,-353.549707,-353.598288,9
60407,CC(C)CCC1CCO1,1.5637,90.14,-0.2406,0.0848,0.3254,0.227838,38.649,-389.485585,-389.474931,-389.473987,-389.52242,9
60408,CC(C)CCC1COC1,1.9693,89.34,-0.2412,0.0757,0.3168,0.227789,38.554,-389.479692,-389.468944,-389.468,-389.517081,9
60409,CC(C)COC1CCC1,0.8539,90.7,-0.2434,0.0864,0.3298,0.227581,38.846,-389.485258,-389.474677,-389.473733,-389.521874,9
60410,CC(C)COC1COC1,2.1823,82.93,-0.2462,0.0722,0.3184,0.203781,37.026,-425.400965,-425.390552,-425.389608,-425.437734,9
60411,CC(C)OCC1CCC1,0.8691,90.81,-0.2455,0.0866,0.3321,0.227524,38.875,-389.483335,-389.472697,-389.471753,-389.520219,9
60412,CC(C)OCC1CCO1,1.4779,83.07,-0.2429,0.076,0.3188,0.203684,37.18,-425.405217,-425.394712,-425.393768,-425.442513,9
60413,CC(C)OCC1COC1,2.2226,82.97,-0.2425,0.0809,0.3235,0.203752,37.036,-425.401452,-425.390939,-425.389995,-425.438891,9
60414,CC(O)CCC1CCC1,1.4159,90.07,-0.2602,0.0734,0.3337,0.228065,39.181,-389.488423,-389.477865,-389.476921,-389.524827,9
60415,CC(O)CCC1CCO1,1.126,82.84,-0.2416,0.0771,0.3187,0.204413,37.398,-425.412681,-425.402323,-425.401379,-425.449232,9
60416,CC(O)CCC1COC1,2.5008,82.29,-0.2414,0.0669,0.3083,0.204382,37.303,-425.406415,-425.395998,-425.395054,-425.443245,9
60417,CC(O)COC1CCC1,2.1883,83.71,-0.2551,0.0805,0.3355,0.204584,37.215,-425.412969,-425.40285,-425.401906,-425.449033,9
60418,CC(O)COC1COC1,2.3678,75.47,-0.2531,0.0629,0.316,0.180646,35.509,-461.327076,-461.317063,-461.316119,-461.363596,9
60419,CC(C)CCCC(=O)C,2.4814,90.59,-0.2411,-0.0069,0.2342,0.225324,41.702,-389.531255,-389.519406,-389.518462,-389.56999,9
60420,CC(C)CCCC(=O)N,3.3615,87.01,-0.2427,0.0361,0.2788,0.215054,41.398,-405.602269,-405.590499,-405.589555,-405.64121,9
60421,CC(C)CCNC(=O)C,3.4553,88.07,-0.2399,0.0391,0.279,0.215,40.99,-405.600134,-405.588342,-405.587398,-405.639945,9
60422,CC(C)CCNC(=O)N,3.4908,84.27,-0.241,0.061,0.3019,0.20488,40.435,-421.660765,-421.649503,-421.648559,-421.698797,9
60423,CC(C)CCOC(=O)C,1.9737,83.9,-0.2645,0.0203,0.2847,0.202449,39.667,-425.479961,-425.468449,-425.467505,-425.518729,9
60424,CC(C)CCOC(=O)N,2.386,80.0,-0.2638,0.0594,0.3232,0.192434,39.188,-441.543773,-441.53272,-441.531775,-441.581363,9
60425,CC(C)C[NH2+]CC([O-])=O,5.3741,79.28,-0.2475,0.0215,0.269,0.193204,37.665,-441.523465,-441.513011,-441.512067,-441.560049,9
60426,CC(C)COCC(=O)C,3.3245,84.42,-0.2443,-0.0098,0.2345,0.200915,40.149,-425.444829,-425.433108,-425.432164,-425.483803,9
60427,CC(C)COCC(=O)N,3.6721,80.29,-0.2426,0.0383,0.2809,0.191421,39.57,-441.522444,-441.511135,-441.510191,-441.560366,9
60428,CC(C)[NH2+]CCC([O-])=O,6.3035,79.94,-0.2466,0.0297,0.2763,0.19344,37.3,-441.52871,-441.518423,-441.517478,-441.564913,9
60429,CC(C)OCCC(=O)C,1.6398,84.09,-0.2445,-0.0106,0.2338,0.201034,40.311,-425.452885,-425.441162,-425.440217,-425.491973,9
60430,CC(C)OCCC(=O)N,2.5491,80.45,-0.2427,0.0328,0.2755,0.19082,40.002,-441.524025,-441.512388,-441.511444,-441.563561,9
60431,CC([NH3+])CCCC([O-])=O,6.416,79.48,-0.2401,0.037,0.2771,0.193818,37.644,-441.528017,-441.517805,-441.516861,-441.563764,9
60432,CC([NH3+])COCC([O-])=O,6.5976,72.05,-0.2395,0.0307,0.2702,0.170015,35.715,-477.445016,-477.435259,-477.434315,-477.479993,9
60433,CC(O)CCCC(C)=O,3.9088,83.51,-0.2403,-0.0065,0.2338,0.201559,40.589,-425.457727,-425.446086,-425.445141,-425.496545,9
60434,CC(O)CCCC(N)=O,4.5716,79.96,-0.2417,0.0365,0.2782,0.19147,40.225,-441.528609,-441.517074,-441.516129,-441.567207,9
60435,CC(O)CCNC(C)=O,3.6674,80.33,-0.2394,0.0373,0.2767,0.191478,39.922,-441.527019,-441.515531,-441.514587,-441.565663,9
60436,CC(O)CCNC(N)=O,2.4221,76.51,-0.2419,0.0611,0.303,0.18135,39.348,-457.588351,-457.577369,-457.576425,-457.625391,9
60437,CC(O)CCOC(C)=N,2.5016,81.21,-0.2556,0.0373,0.2929,0.191253,39.359,-441.501553,-441.490298,-441.489354,-441.539512,9
60438,CC(O)CCOC(C)=O,2.8441,77.03,-0.2616,0.0232,0.2848,0.178849,38.499,-461.406574,-461.39531,-461.394366,-461.445062,9
60439,CC(O)CCOC(N)=O,3.8058,72.87,-0.2618,0.0594,0.3212,0.168667,38.066,-477.470281,-477.459425,-477.458481,-477.508228,9
60440,CC(O)C[NH2+]CC([O-])=O,6.0088,72.52,-0.2441,0.0249,0.269,0.169758,36.375,-477.451727,-477.441533,-477.440589,-477.487998,9
60441,CC(O)COCC(C)=O,4.6389,76.93,-0.2418,-0.0287,0.213,0.178636,38.127,-461.37479,-461.363972,-461.363028,-461.411878,9
60442,CC(O)COCC(N)=O,2.9347,72.96,-0.2453,0.035,0.2803,0.167948,38.378,-477.445842,-477.434805,-477.433861,-477.483448,9
60443,C[NH+](C)CCCC([O-])=O,6.3626,79.59,-0.2358,0.0353,0.2712,0.193459,36.729,-441.517325,-441.50721,-441.506266,-441.552867,9
60444,CC(C)CCCC(C)C,0.0789,100.81,-0.2928,0.0849,0.3778,0.272735,45.237,-354.783043,-354.770624,-354.76968,-354.821904,9
60445,CC(C)CCCC(C)O,1.3906,93.97,-0.2614,0.0736,0.335,0.249235,44.053,-390.709722,-390.697574,-390.69663,-390.747946,9
60446,CC(C)CCOC(C)C,0.9602,94.42,-0.245,0.0833,0.3283,0.248692,43.769,-390.704454,-390.692245,-390.691301,-390.74305,9
60447,CC(C)COCC(C)C,0.7613,94.28,-0.2494,0.0853,0.3347,0.248793,43.611,-390.705202,-390.693026,-390.692081,-390.743558,9
60448,CC(C)COCC(C)O,1.6089,86.91,-0.2548,0.0754,0.3302,0.225299,42.431,-426.628942,-426.617022,-426.616078,-426.667066,9
60449,CC(O)CCCC(C)O,2.7691,86.55,-0.2565,0.0715,0.328,0.225536,42.93,-426.636721,-426.6248,-426.623856,-426.67483,9
60450,CC(O)CCOC(C)C,0.4703,87.2,-0.2434,0.0723,0.3157,0.225114,42.597,-426.631599,-426.619643,-426.618699,-426.670053,9
60451,CC(O)COCC(C)O,2.5155,79.56,-0.2372,0.064,0.3013,0.203276,40.004,-462.556301,-462.545371,-462.544427,-462.592724,9
60452,CC(C)CCCC1CC1,0.16,97.39,-0.2696,0.0861,0.3557,0.25094,41.406,-353.559055,-353.547819,-353.546875,-353.596498,9
60453,CC(C)CCCC1CO1,1.6875,90.49,-0.2619,0.0848,0.3467,0.227131,39.603,-389.481978,-389.471034,-389.47009,-389.519141,9
60454,CC(C)CCCN1CC1,1.0303,94.54,-0.2293,0.0851,0.3144,0.239123,40.351,-369.59293,-369.581866,-369.580922,-369.630218,9
60455,CC(C)CCOC1CC1,0.9976,90.97,-0.2415,0.0828,0.3244,0.226726,39.931,-389.47612,-389.465138,-389.464193,-389.51339,9
60456,CC(C)COCC1CC1,0.7579,91.15,-0.2483,0.088,0.3363,0.22703,39.702,-389.478722,-389.467757,-389.466813,-389.515866,9
60457,CC(C)COCC1CN1,2.346,87.75,-0.2444,0.0781,0.3225,0.215847,38.69,-405.518116,-405.507307,-405.506363,-405.555194,9
60458,CC(C)COCC1CO1,2.3208,84.15,-0.256,0.0837,0.3396,0.202894,38.027,-425.399498,-425.388739,-425.387795,-425.43663,9
60459,CC(C)OCCC1CC1,0.9599,90.97,-0.2455,0.088,0.3335,0.226845,39.933,-389.480752,-389.469706,-389.468761,-389.5183,9
60460,CC(C)OCCC1CO1,1.2321,84.03,-0.2492,0.0869,0.3361,0.202773,38.223,-425.403483,-425.392618,-425.391674,-425.441481,9
60461,CC(C)OCCN1CC1,0.9642,87.94,-0.2326,0.0864,0.319,0.215154,38.848,-405.513659,-405.502804,-405.501859,-405.550962,9
60462,CC(O)CCCC1CC1,1.3503,90.25,-0.2598,0.0736,0.3334,0.227289,40.264,-389.485924,-389.474928,-389.473984,-389.523159,9
60463,CC(O)CCCC1CO1,2.8268,83.4,-0.26,0.0714,0.3314,0.2034,38.493,-425.40887,-425.398141,-425.397196,-425.445862,9
60464,CC(O)CCCN1CC1,1.3215,87.6,-0.2265,0.0725,0.299,0.215625,39.163,-405.519598,-405.508793,-405.507849,-405.556529,9
60465,CC(O)CCOC1CC1,0.5357,83.69,-0.2412,0.0709,0.3121,0.203179,38.74,-425.40304,-425.392327,-425.391382,-425.440015,9
60466,CC(O)COCC1CC1,0.5638,82.25,-0.24,0.0773,0.3173,0.203745,38.562,-425.399107,-425.388512,-425.387568,-425.435793,9
60467,CC(O)COCC1CN1,2.4896,80.23,-0.2474,0.073,0.3204,0.192431,37.464,-441.441915,-441.431398,-441.430453,-441.47866,9
60468,CC(O)COCC1CO1,3.603,76.55,-0.2588,0.071,0.3298,0.179971,36.392,-461.325868,-461.315601,-461.314657,-461.362581,9
60469,CC(C)CCCCC#C,0.8764,96.54,-0.2572,0.0592,0.3164,0.22586,42.11,-352.339947,-352.32825,-352.327306,-352.37795,9
60470,CC(C)CCCCC#N,4.2926,91.43,-0.3098,0.0382,0.348,0.215743,39.954,-368.449021,-368.437715,-368.436771,-368.486806,9
60471,CC(C)CCNCC#N,4.3929,88.51,-0.246,0.0237,0.2697,0.204391,39.181,-384.481357,-384.470177,-384.469233,-384.51907,9
60472,CC(C)CCOCC#C,1.3067,90.17,-0.2539,0.0348,0.2887,0.201759,40.386,-388.251084,-388.239631,-388.238686,-388.288988,9
60473,CC(C)CCOCC#N,4.728,85.06,-0.2808,0.0116,0.2924,0.191518,38.319,-404.357245,-404.34616,-404.345216,-404.395002,9
60474,CC(C)COCCC#C,0.9494,89.88,-0.2566,0.055,0.3117,0.20207,40.363,-388.259811,-388.248413,-388.247469,-388.297407,9
60475,CC(C)COCCC#N,3.9433,84.86,-0.272,0.0332,0.3053,0.191806,38.301,-404.367912,-404.356864,-404.35592,-404.405393,9
60476,CC(C)OCCCC#C,1.4872,90.0,-0.2506,0.0578,0.3085,0.201689,40.649,-388.260891,-388.249375,-388.248431,-388.298997,9
60477,CC(C)OCCCC#N,4.8377,84.94,-0.2621,0.0368,0.2989,0.191541,38.493,-404.36952,-404.358396,-404.357452,-404.407432,9
60478,CC(O)CCCCC#C,1.4679,89.33,-0.2561,0.0593,0.3155,0.202341,40.909,-388.266889,-388.255491,-388.254547,-388.304407,9
60479,CC(O)CCCCC#N,5.4388,84.53,-0.2726,0.0407,0.3133,0.192175,38.769,-404.376113,-404.365066,-404.364121,-404.413565,9
60480,CC(O)CCNCC#N,4.0185,81.24,-0.2444,0.0239,0.2683,0.180885,37.979,-420.40816,-420.39727800000003,-420.396334,-420.445401,9
60481,CC(O)CCOCC#C,0.6604,82.88,-0.253,0.0348,0.2878,0.178236,39.201,-424.178166,-424.166996,-424.166052,-424.215647,9
60482,CC(O)CCOCC#N,4.0342,77.85,-0.2746,0.0119,0.2865,0.168013,37.111,-440.284391,-440.273606,-440.272662,-440.321686,9
60483,CC(O)COCCC#C,1.6616,82.2,-0.2617,0.0491,0.3108,0.179024,38.805,-424.185956,-424.174991,-424.174047,-424.223223,9
60484,CC(O)COCCC#N,3.3151,77.39,-0.276,0.0299,0.3059,0.168383,37.134,-440.289507,-440.278746,-440.277802,-440.32716,9
60485,CC(C)CCCCC=O,2.866,91.74,-0.2474,-0.0185,0.2289,0.225942,40.809,-389.517425,-389.505789,-389.504845,-389.555842,9
60486,CC(C)CCCNC=O,3.734,88.16,-0.2489,0.0345,0.2833,0.215874,39.959,-405.589995,-405.578598,-405.577653,-405.628966,9
60487,CC(C)CCCOC=O,4.2585,84.73,-0.2762,0.0102,0.2863,0.203102,38.801,-425.461774,-425.450582,-425.449638,-425.500025,9
60488,CC(C)CCOCC=O,3.047,84.53,-0.2556,-0.0264,0.2292,0.201408,39.398,-425.43224,-425.420677,-425.419733,-425.470984,9
60489,CC(C)COCCC=O,2.8235,85.14,-0.2537,-0.0254,0.2284,0.201743,39.253,-425.436047,-425.424564,-425.423619,-425.474592,9
60490,CC(C)OCCCC=O,3.1233,85.34,-0.2504,-0.0205,0.2299,0.201609,39.411,-425.438908,-425.427388,-425.426444,-425.477751,9
60491,CC(C)OCCNC=O,4.1687,81.89,-0.2469,0.036,0.2829,0.192105,38.182,-441.514038,-441.503089,-441.502144,-441.55203,9
60492,CC(C)OCCOC=O,4.4485,77.0,-0.2677,0.0163,0.284,0.179222,37.156,-461.384526,-461.373825,-461.372881,-461.421833,9
60493,CC(O)CCCCC=O,3.2006,84.6,-0.2472,-0.0184,0.2288,0.202383,39.614,-425.444318,-425.432954,-425.43201,-425.482472,9
60494,CC(O)CCCNC=O,3.545,81.23,-0.2485,0.035,0.2834,0.192361,38.741,-441.516929,-441.505834,-441.50489,-441.555192,9
60495,CC(O)CCCOC=O,5.3043,77.65,-0.2739,0.0108,0.2847,0.179614,37.561,-461.388251,-461.377388,-461.376444,-461.425968,9
60496,CC(O)CCOCC=O,3.0979,77.36,-0.2555,-0.0264,0.2291,0.177906,38.191,-461.359195,-461.347935,-461.346991,-461.397485,9
60497,CC(O)COCCC=O,1.7044,77.76,-0.2559,-0.0278,0.2281,0.178227,38.069,-461.359784,-461.348558,-461.347613,-461.39818,9
60498,CC(C1CC1)C(=O)C#C,2.7901,82.38,-0.2556,-0.0557,0.1999,0.15635,35.676,-385.857977,-385.848111,-385.847166,-385.893607,9
60499,CC(C1CC1)C(=O)C#N,3.7523,77.26,-0.2831,-0.0825,0.2006,0.145747,33.878,-401.959471,-401.949925,-401.94898,-401.994762,9
60500,CC(C1CN1)C(=O)C#C,3.4893,79.07,-0.2447,-0.0624,0.1823,0.145149,34.662,-401.89658,-401.886856,-401.885912,-401.932203,9
60501,CC(C1CN1)C(=O)C#N,2.3703,73.8,-0.26,-0.0907,0.1693,0.134507,32.891,-417.996714,-417.98729,-417.986346,-418.032057,9
60502,CC(C1CO1)C(=O)C#C,2.3463,75.42,-0.2618,-0.0639,0.1979,0.132361,33.903,-421.779638,-421.770005,-421.769061,-421.815259,9
60503,CC(C1CO1)C(=O)C#N,2.1026,70.15,-0.2826,-0.0925,0.19,0.121719,32.128,-437.87939,-437.870051,-437.869107,-437.914784,9
60504,CC(N1CC1)C(=O)C#C,2.0896,80.66,-0.2239,-0.0639,0.16,0.144675,34.661,-401.887935,-401.878341,-401.877397,-401.922917,9
60505,CC(N1CC1)C(=O)C#N,4.499,74.31,-0.2621,-0.0851,0.1769,0.133779,32.917,-417.991773,-417.98233,-417.981386,-418.027257,9
60506,CN(C1CC1)C(=N)C#N,3.2133,80.57,-0.2432,-0.042,0.2012,0.147312,33.556,-398.119756,-398.110406,-398.109461,-398.154348,9
60507,CN(C1CC1)C(=O)C#C,3.6449,83.03,-0.2315,-0.0245,0.207,0.145672,34.54,-401.915441,-401.905911,-401.904967,-401.950462,9
60508,CN(C1CC1)C(=O)C#N,5.3227,77.35,-0.2543,-0.0487,0.2056,0.135244,32.622,-418.018317,-418.009098,-418.008154,-418.053429,9
60509,OC(C1CC1)C(=O)C#C,3.1935,75.76,-0.2678,-0.0717,0.1962,0.133037,33.92,-421.785492,-421.776179,-421.775235,-421.820248,9
60510,OC(C1CC1)C(=O)C#N,1.9715,70.94,-0.2881,-0.0997,0.1884,0.122252,32.322,-437.884165,-437.875053,-437.874108,-437.918853,9
60511,OC(C1CN1)C(=O)C#C,2.8547,72.46,-0.2473,-0.0791,0.1682,0.122459,32.412,-437.827612,-437.818677,-437.817733,-437.861888,9
60512,OC(C1CN1)C(=O)C#N,2.4911,67.35,-0.2619,-0.1081,0.1538,0.111576,30.889,-453.924318,-453.915579,-453.914635,-453.958526,9
60513,OC(C1CO1)C(=O)C#C,3.5955,69.06,-0.2668,-0.0765,0.1902,0.109282,31.941,-457.70681,-457.697861,-457.696917,-457.74121,9
60514,OC(C1CO1)C(=O)C#N,2.673,63.96,-0.284,-0.1053,0.1787,0.098394,30.443,-473.803992,-473.795199,-473.794254,-473.83841,9
60515,CC(C1CC1)C(=O)C=O,1.1546,76.35,-0.2465,-0.0943,0.1523,0.156362,34.629,-423.033618,-423.023797,-423.022853,-423.069456,9
60516,CC(C1CN1)C(=O)C=O,1.018,72.88,-0.2441,-0.101,0.1431,0.145228,33.625,-439.07247,-439.06279,-439.061846,-439.10844,9
60517,CC(C1CO1)C(=O)C=O,0.6581,69.28,-0.2536,-0.102,0.1516,0.132417,32.878,-458.955111,-458.94552,-458.944576,-458.99103,9
60518,CC(N1CC1)C(=O)C=O,2.0998,73.7,-0.2362,-0.0879,0.1483,0.14454,33.808,-439.060878,-439.051274,-439.05033,-439.095958,9
60519,CN(C1CC1)C(=N)C=O,3.6628,80.84,-0.2206,-0.0668,0.1539,0.158045,34.232,-419.185351,-419.175786,-419.174841,-419.220665,9
60520,CN(C1CC1)C(=O)C=O,2.7843,76.67,-0.2399,-0.0728,0.1671,0.145936,33.363,-439.090378,-439.080866,-439.079922,-439.126333,9
60521,OC(C1CC1)C(=O)C=O,1.3413,70.22,-0.2627,-0.1063,0.1564,0.1331,33.081,-458.958999,-458.949671,-458.948727,-458.993874,9
60522,OC(C1CN1)C(=O)C=O,1.2928,66.19,-0.2498,-0.1157,0.1342,0.122391,31.627,-475.00065,-474.991706,-474.990762,-475.035094,9
60523,OC(C1CO1)C(=O)C=O,1.0486,62.9,-0.2697,-0.1135,0.1562,0.109288,31.117,-494.880936,-494.871986,-494.871042,-494.915482,9
60524,CC(C)(C)C(O)C1CC1,1.5543,88.53,-0.2585,0.0824,0.3409,0.226441,41.872,-389.486189,-389.475301,-389.474356,-389.521385,9
60525,CC(C)(C)C(O)C1CN1,1.5349,84.79,-0.2457,0.0688,0.3145,0.215208,40.971,-405.524965,-405.514109,-405.513165,-405.560478,9
60526,CC(C)(C)C(O)C1CO1,1.588,81.36,-0.2608,0.0733,0.3341,0.203227,39.485,-425.410682,-425.40035,-425.399406,-425.445383,9
60527,CC(C)(O)C(O)C1CC1,2.1994,81.5,-0.2525,0.075,0.3275,0.203173,40.34,-425.420128,-425.40965,-425.408706,-425.454862,9
60528,CC(C)(O)C(O)C1CN1,2.1138,77.85,-0.2402,0.0475,0.2876,0.191733,39.683,-441.454429,-441.443912,-441.442968,-441.4894,9
60529,CC(C)(O)C(O)C1CO1,2.127,74.36,-0.2521,0.0697,0.3218,0.179695,37.998,-461.340634,-461.330572,-461.329627,-461.375414,9
60530,CC(C1CC1)C(C)(C)C,0.0814,95.37,-0.2684,0.0794,0.3478,0.249974,43.077,-353.554865,-353.543731,-353.542787,-353.590709,9
60531,CC(C1CC1)C(C)(C)O,1.357,88.41,-0.2591,0.0711,0.3302,0.226218,42.053,-389.486532,-389.475628,-389.474684,-389.521755,9
60532,CC(C1CO1)C(C)(C)C,1.7665,88.06,-0.2601,0.0724,0.3325,0.22601,41.384,-389.478767,-389.467835,-389.466891,-389.514468,9
60533,CC(C1CO1)C(C)(C)O,0.9209,81.27,-0.2623,0.0709,0.3333,0.202683,40.091,-425.408954,-425.398409,-425.397464,-425.443901,9
60534,CC(N1CC1)C(C)(C)C,0.966,92.64,-0.2291,0.0792,0.3083,0.238119,42.075,-369.592231,-369.581326,-369.580382,-369.627451,9
60535,CC(N1CC1)C(C)(C)O,2.5002,85.75,-0.2425,0.079,0.3215,0.215005,40.442,-405.526635,-405.51619,-405.515246,-405.561242,9
60536,CC(C1CC1)C1(C)CC1,0.134,92.31,-0.2586,0.0894,0.348,0.2281,39.204,-352.334696,-352.324644,-352.3237,-352.369521,9
60537,CC(C1CC1)C1(C)CO1,1.7117,85.07,-0.2545,0.0846,0.3391,0.203797,37.765,-388.264898,-388.254865,-388.253921,-388.299917,9
60538,CC(C1CC1)C1(O)CC1,1.5576,85.39,-0.2442,0.0891,0.3333,0.204526,38.016,-388.262821,-388.253084,-388.25214,-388.29719,9
60539,CC(C1CO1)C1(C)CC1,1.6903,84.97,-0.2577,0.0848,0.3425,0.204196,37.462,-388.258732,-388.248894,-388.24795,-388.293539,9
60540,CC(C1CO1)C1(C)CO1,2.1252,77.98,-0.2617,0.0825,0.3443,0.180241,35.833,-424.187134,-424.177477,-424.176533,-424.221705,9
60541,CC(C1CO1)C1(O)CC1,1.233,77.71,-0.2576,0.0753,0.3329,0.18086,36.057,-424.182062,-424.172623,-424.171679,-424.216722,9
60542,CC(N1CC1)C1(C)CC1,1.0058,89.57,-0.2286,0.0856,0.3142,0.216372,38.112,-368.369608,-368.359791,-368.358847,-368.40427,9
60543,CC(N1CC1)C1(C)CO1,1.6586,82.13,-0.2362,0.077,0.3132,0.192168,36.617,-404.298046,-404.288383,-404.287439,-404.332636,9
60544,CC(N1CC1)C1(O)CC1,2.3336,82.63,-0.2358,0.0768,0.3126,0.192684,36.844,-404.303554,-404.294018,-404.293073,-404.337582,9
60545,CC1(CC1)C(O)C1CC1,1.4985,85.37,-0.2589,0.0842,0.3431,0.204522,38.013,-388.26486,-388.254956,-388.254012,-388.299588,9
60546,CC1(CC1)C(O)C1CN1,2.589,81.85,-0.2359,0.0655,0.3014,0.193827,36.786,-404.307597,-404.297982,-404.297038,-404.341745,9
60547,CC1(CC1)C(O)C1CO1,1.5813,78.3,-0.261,0.0797,0.3407,0.181306,35.631,-424.189918,-424.18059,-424.179646,-424.223954,9
60548,CC1(CN1)C(O)C1CC1,2.6269,82.07,-0.2441,0.0743,0.3185,0.193925,36.46,-404.310775,-404.301337,-404.300393,-404.344987,9
60549,CC1(CN1)C(O)C1CN1,2.9276,78.13,-0.2363,0.0682,0.3044,0.183293,34.907,-420.352189,-420.343105,-420.342161,-420.386185,9
60550,CC1(CN1)C(O)C1CO1,2.7061,74.83,-0.2451,0.0734,0.3184,0.170097,34.469,-440.233046,-440.223959,-440.223014,-440.267134,9
60551,CC1(CO1)C(O)C1CC1,1.6741,78.24,-0.2586,0.0835,0.3421,0.181004,35.91,-424.193211,-424.183782,-424.182838,-424.22752,9
60552,CC1(CO1)C(O)C1CN1,2.5822,74.41,-0.2411,0.0717,0.3128,0.170362,34.393,-440.233506,-440.224447,-440.223503,-440.267532,9
60553,CC1(CO1)C(O)C1CO1,2.6751,71.1,-0.2599,0.0826,0.3425,0.15706,34.088,-460.115155,-460.105983,-460.105039,-460.149661,9
60554,OC(C1CC1)C1(O)CC1,2.561,78.53,-0.2437,0.0683,0.312,0.180771,36.994,-424.18985,-424.180158,-424.179213,-424.224281,9
60555,OC(C1CN1)C1(O)CC1,1.8047,75.13,-0.2487,0.0644,0.3131,0.16944,35.979,-440.229455,-440.21994,-440.218996,-440.263795,9
60556,OC(C1CO1)C1(O)CC1,1.6644,70.96,-0.2524,0.0668,0.3192,0.157459,34.539,-460.114151,-460.105087,-460.104142,-460.148083,9
60557,CC(C1CC1)C1CC1C,0.1634,92.86,-0.2619,0.0888,0.3507,0.228438,38.899,-352.336181,-352.326034,-352.32509,-352.371201,9
60558,CC(C1CC1)C1CC1O,1.536,85.88,-0.2524,0.0792,0.3316,0.204823,37.637,-388.260878,-388.25103,-388.250086,-388.295544,9
60559,CC(C1CC1)C1CN1C,1.1608,89.7,-0.2194,0.0864,0.3058,0.216514,37.96,-368.367449,-368.35742,-368.356476,-368.4025,9
60560,CC(C1CC1)C1OC1C,1.7834,85.57,-0.2543,0.0829,0.3372,0.204057,37.454,-388.265214,-388.255137,-388.254193,-388.300614,9
60561,CC(C1CC1O)N1CC1,1.843,82.85,-0.2261,0.0767,0.3028,0.1929,36.67,-404.295981,-404.286299,-404.285355,-404.330561,9
60562,CC(C1CN1C)N1CC1,1.5438,87.08,-0.2181,0.0808,0.2989,0.204497,37.101,-384.397885,-384.387913,-384.386969,-384.433522,9
60563,CC(C1CO1)C1CC1C,1.9125,85.46,-0.2575,0.0847,0.3422,0.204336,37.231,-388.259905,-388.249897,-388.248953,-388.295221,9
60564,CC(C1CO1)C1CC1O,2.3123,78.85,-0.2532,0.0758,0.329,0.180961,35.837,-424.18281,-424.173181,-424.172237,-424.217704,9
60565,CC(C1CO1)C1CN1C,1.0096,82.33,-0.227,0.081,0.308,0.192557,36.23,-404.290813,-404.280992,-404.280048,-404.325863,9
60566,CC(C1CO1)C1OC1C,2.2732,78.83,-0.2586,0.0833,0.3418,0.180328,35.577,-424.186504,-424.176713,-424.175769,-424.221889,9
60567,CC(C1CO1)N1CC1C,2.1743,82.62,-0.229,0.0811,0.3101,0.192394,36.359,-404.295718,-404.285938,-404.284994,-404.330602,9
60568,CC(C1OC1C)N1CC1,1.6797,82.93,-0.2266,0.0822,0.3088,0.192633,36.246,-404.292341,-404.282603,-404.281659,-404.327385,9
60569,CC1CC1C(O)C1CC1,1.4609,85.88,-0.2527,0.0735,0.3262,0.204371,37.993,-388.261937,-388.251687,-388.250743,-388.297736,9
60570,CC1CC1C(O)C1CN1,2.9017,82.64,-0.2341,0.0617,0.2959,0.19393,36.582,-404.305282,-404.295467,-404.294523,-404.34026,9
60571,CC1CC1C(O)C1CO1,1.4058,79.12,-0.2586,0.0833,0.342,0.181351,35.464,-424.188204,-424.17868,-424.177736,-424.223026,9
60572,CC1NC1C(O)C1CC1,2.2573,82.65,-0.2401,0.0718,0.312,0.193117,37.134,-404.305011,-404.294888,-404.293944,-404.340756,9
60573,CC1NC1C(O)C1CN1,3.0481,79.35,-0.2348,0.0584,0.2933,0.182556,35.791,-420.348221,-420.33848,-420.337536,-420.383307,9
60574,CC1NC1C(O)C1CO1,0.8699,75.71,-0.247,0.0755,0.3225,0.170095,34.588,-440.231677,-440.222282,-440.221338,-440.266642,9
60575,CC1OC1C(O)C1CC1,1.1845,78.97,-0.2529,0.0672,0.32,0.180187,36.459,-424.18829,-424.178205,-424.17726,-424.224212,9
60576,CC1OC1C(O)C1CN1,3.6798,75.74,-0.2387,0.0494,0.2881,0.169625,35.083,-440.230013,-440.220359,-440.219415,-440.265158,9
60577,CC1OC1C(O)C1CO1,1.0465,72.03,-0.2599,0.0763,0.3362,0.15733,33.79,-460.114267,-460.105017,-460.104072,-460.149013,9
60578,CN1CC1C(O)C1CC1,1.5159,82.8,-0.2233,0.0711,0.2944,0.192681,36.928,-404.29345,-404.283431,-404.282487,-404.328875,9
60579,CN1CC1C(O)C1CN1,2.5921,79.54,-0.2326,0.0547,0.2873,0.182008,35.662,-420.335232,-420.325533,-420.324589,-420.3701,9
60580,CN1CC1C(O)C1CO1,2.3238,75.98,-0.2267,0.0785,0.3052,0.169605,34.435,-440.218802,-440.209488,-440.208544,-440.253315,9
60581,OC(C1CC1)C1CC1O,3.1804,78.97,-0.2252,0.0608,0.286,0.181828,35.761,-424.187875,-424.178542,-424.177598,-424.222379,9
60582,OC(C1CN1)C1CC1O,1.9671,75.43,-0.2303,0.0545,0.2848,0.170681,34.731,-440.227387,-440.218221,-440.217277,-440.261847,9
60583,OC(C1CO1)C1CC1O,3.1476,71.27,-0.2283,0.0684,0.2967,0.158609,33.248,-460.112212,-460.103532,-460.102588,-460.145907,9
60584,CC(C1CC1)C1CCC1,0.1185,92.8,-0.2644,0.0865,0.3509,0.2293,37.319,-352.3382,-352.328503,-352.327559,-352.372901,9
60585,CC(C1CC1)C1CCO1,1.5781,85.79,-0.2382,0.0866,0.3248,0.205378,35.684,-388.262053,-388.252456,-388.251512,-388.29706,9
60586,CC(C1CC1)C1COC1,2.019,85.04,-0.2403,0.0802,0.3205,0.205521,35.541,-388.256359,-388.246785,-388.24584,-388.291323,9
60587,CC(C1CCO1)N1CC1,1.9004,82.64,-0.2352,0.0822,0.3174,0.193742,34.613,-404.297166,-404.287823,-404.286878,-404.331799,9
60588,CC(C1CO1)C1CCC1,1.8116,85.5,-0.2597,0.0858,0.3455,0.205314,35.603,-388.261604,-388.252091,-388.251147,-388.296423,9
60589,CC(C1CO1)C1CCO1,2.4912,78.59,-0.2445,0.0769,0.3214,0.181726,33.806,-424.184089,-424.17476,-424.173816,-424.21914,9
60590,CC(C1CO1)C1COC1,2.1062,78.01,-0.2451,0.0733,0.3184,0.18188,33.593,-424.17768,-424.168406,-424.167462,-424.212656,9
60591,CC(C1COC1)N1CC1,1.9056,82.22,-0.2374,0.0779,0.3153,0.19376,34.504,-404.291866,-404.282514,-404.28157,-404.326536,9
60592,OC(C1CC1)C1CCC1,1.5078,86.03,-0.2576,0.0724,0.33,0.205794,36.151,-388.264198,-388.254579,-388.253635,-388.2992,9
60593,OC(C1CC1)C1CCO1,0.9934,78.62,-0.2377,0.0654,0.303,0.181772,34.573,-424.18629,-424.176789,-424.175845,-424.221494,9
60594,OC(C1CC1)C1COC1,2.5415,78.28,-0.2425,0.0628,0.3053,0.182116,34.23,-424.181546,-424.172183,-424.171239,-424.216568,9
60595,OC(C1CN1)C1CCC1,1.6806,81.94,-0.2393,0.049,0.2883,0.194925,34.896,-404.303423,-404.294158,-404.293214,-404.337961,9
60596,OC(C1CN1)C1CCO1,2.7511,75.15,-0.2402,0.0436,0.2838,0.170992,33.268,-440.22593,-440.216742,-440.215798,-440.260902,9
60597,OC(C1CN1)C1COC1,2.4061,74.1,-0.2407,0.061,0.3017,0.172078,32.35,-440.223055,-440.214453,-440.213509,-440.256801,9
60598,OC(C1CO1)C1CCC1,1.6271,78.51,-0.2617,0.0787,0.3405,0.182658,33.615,-424.189524,-424.180656,-424.179711,-424.223544,9
60599,OC(C1CO1)C1CCO1,1.0491,71.44,-0.2436,0.069,0.3126,0.1588,31.969,-460.112815,-460.104046,-460.103102,-460.147192,9
60600,OC(C1CO1)C1COC1,3.2872,70.78,-0.2419,0.0704,0.3122,0.158923,31.783,-460.106493,-460.097789,-460.096845,-460.140731,9
60601,CC(=O)C(O)C1CC1O,2.4512,72.23,-0.2604,-0.0291,0.2313,0.156361,35.725,-460.162993,-460.153097,-460.152153,-460.199076,9
60602,CC(C1CC1C)C(C)=O,2.6842,86.48,-0.2345,-0.0062,0.2283,0.202751,39.268,-388.307911,-388.297032,-388.296088,-388.344522,9
60603,CC(C1CC1C)C(N)=O,3.7126,82.6,-0.2343,0.0374,0.2717,0.192719,38.774,-404.379925,-404.369321,-404.368376,-404.416255,9
60604,CC(C1CC1[NH3+])C([O-])=O,6.3139,74.97,-0.2404,0.0356,0.276,0.171608,34.595,-440.309191,-440.300119,-440.299175,-440.342905,9
60605,CC(C1CC1O)C(C)=O,2.7285,79.07,-0.235,-0.0054,0.2296,0.179413,37.836,-424.23095,-424.220464,-424.21952,-424.267182,9
60606,CC(C1CC1O)C(N)=O,3.7577,75.61,-0.2368,0.038,0.2748,0.168992,37.569,-440.303434,-440.292941,-440.291996,-440.340221,9
60607,CC(C1CN1C)C(C)=O,2.3837,82.77,-0.2211,-0.0179,0.2032,0.191316,38.082,-404.334038,-404.323494,-404.32255,-404.369882,9
60608,CC(C1CN1C)C(N)=O,3.9211,79.78,-0.2258,0.0297,0.2554,0.180944,37.802,-420.410471,-420.399996,-420.399052,-420.446383,9
60609,CC(C1NC1C)C(C)=O,2.581,83.42,-0.2323,-0.0046,0.2276,0.191796,38.261,-404.353613,-404.342996,-404.342052,-404.38969,9
60610,CC(C1NC1C)C(N)=O,3.8878,79.56,-0.2334,0.0365,0.2699,0.182112,37.268,-420.428304,-420.418189,-420.417245,-420.463706,9
60611,CC(C1[NH2+]C1C)C([O-])=O,6.0375,75.16,-0.2482,0.029,0.2772,0.170327,34.802,-440.30738,-440.297867,-440.296923,-440.342168,9
60612,CC(C1OC1C)C(C)=O,3.0411,79.59,-0.2401,-0.0109,0.2292,0.178718,37.655,-424.236819,-424.226168,-424.225224,-424.273278,9
60613,CC(C1OC1C)C(N)=O,3.3645,75.78,-0.2406,0.0301,0.2707,0.169107,36.744,-440.311232,-440.301135,-440.300191,-440.346778,9
60614,CC(N1CC1C)C(C)=O,2.7345,83.15,-0.2319,-0.0083,0.2235,0.190764,38.415,-404.342844,-404.332143,-404.331199,-404.379123,9
60615,CC(N1CC1C)C(N)=O,3.4855,79.7,-0.2316,0.0388,0.2703,0.181119,37.652,-420.418705,-420.40845,-420.407506,-420.454076,9
60616,CC1CC1C([NH3+])C([O-])=O,5.1373,75.05,-0.2463,0.0193,0.2655,0.170799,35.429,-440.306916,-440.297307,-440.296363,-440.34206,9
60617,CC1CC1C(O)C(C)=O,2.8673,79.59,-0.2555,-0.0239,0.2316,0.179647,37.373,-424.237387,-424.227065,-424.22612,-424.273315,9
60618,CC1CC1C(O)C(N)=O,3.9394,75.81,-0.253,0.0203,0.2733,0.169754,36.779,-440.310011,-440.300064,-440.29912,-440.345229,9
60619,CC1CC1N(C)C(C)=O,3.6722,83.19,-0.2297,0.0344,0.2641,0.192278,37.919,-404.36814,-404.357614,-404.35667,-404.403936,9
60620,CC1CC1N(C)C(N)=O,3.4902,79.66,-0.2278,0.0567,0.2845,0.181949,37.324,-420.43008,-420.419987,-420.419043,-420.465008,9
60621,CC1NC1C([NH3+])C([O-])=O,5.4118,71.82,-0.2482,0.0158,0.264,0.159413,34.669,-456.349564,-456.34007,-456.339125,-456.384547,9
60622,CC1NC1C(O)C(C)=O,2.5343,76.78,-0.2504,-0.0224,0.2281,0.168507,36.471,-440.281811,-440.271702,-440.270757,-440.31746,9
60623,CC1NC1C(O)C(N)=O,3.9595,72.66,-0.2548,0.0238,0.2786,0.159131,35.273,-456.357847,-456.348402,-456.347457,-456.392407,9
60624,CC1OC1C([NH3+])C([O-])=O,6.2257,68.19,-0.2573,0.0091,0.2664,0.146503,33.976,-476.230338,-476.22093,-476.219986,-476.265358,9
60625,CC1OC1C(O)C(C)=O,1.9266,72.87,-0.2651,-0.0286,0.2365,0.155575,35.743,-460.16492,-460.15485,-460.153906,-460.200804,9
60626,CC1OC1C(O)C(N)=O,3.0361,68.95,-0.2613,0.0162,0.2775,0.146157,34.689,-476.240215,-476.23081,-476.229866,-476.274818,9
60627,CN(C1CC1O)C(C)=O,3.1373,76.09,-0.2384,0.0223,0.2606,0.168896,36.455,-440.290434,-440.280439,-440.279495,-440.325474,9
60628,CN(C1CC1O)C(N)=O,3.9502,74.0,-0.2162,0.0616,0.2777,0.158849,35.834,-456.347608,-456.337952,-456.337008,-456.382444,9
60629,CN1CC1C([NH3+])C([O-])=O,4.484,72.25,-0.2395,0.0154,0.2549,0.158962,34.481,-456.337856,-456.32838,-456.327436,-456.372833,9
60630,CN1CC1C(O)C(C)=O,3.0906,76.78,-0.2321,-0.0306,0.2015,0.16786,36.349,-440.267829,-440.257722,-440.256778,-440.303428,9
60631,CN1CC1C(O)C(N)=O,4.0718,72.86,-0.2324,0.0138,0.2463,0.157891,35.845,-456.340195,-456.330413,-456.329468,-456.375202,9
60632,NC(=O)C(O)C1CC1O,3.6471,68.38,-0.2599,0.0158,0.2757,0.146473,35.18,-476.235515,-476.226043,-476.225099,-476.270337,9
60633,[NH3+]C(C1CC1O)C([O-])=O,5.6144,67.85,-0.2273,0.0012,0.2286,0.148129,32.923,-476.233515,-476.22482,-476.223876,-476.267355,9
60634,[NH3+]C1CC1C(O)C([O-])=O,4.8709,67.48,-0.245,0.0222,0.2672,0.148653,32.551,-476.239872,-476.231272,-476.230327,-476.27371,9
60635,CC(=O)C(O)C1CCC1,2.8925,79.5,-0.2598,-0.025,0.2348,0.180789,35.701,-424.237492,-424.227714,-424.226769,-424.272951,9
60636,CC(=O)C(O)C1CCO1,1.7771,70.97,-0.2494,-0.0289,0.2205,0.157474,33.764,-460.161052,-460.151694,-460.15075,-460.195845,9
60637,CC(=O)C(O)C1COC1,2.2987,71.69,-0.2518,-0.0343,0.2175,0.156927,33.907,-460.15477,-460.145092,-460.144148,-460.190663,9
60638,CC(C1CCC1)C(C)=O,2.423,86.02,-0.2374,-0.0084,0.229,0.203954,37.504,-388.3091,-388.298739,-388.297795,-388.345559,9
60639,CC(C1CCC1)C(N)=O,3.297,82.57,-0.2396,0.0353,0.2749,0.193653,37.194,-404.381859,-404.371559,-404.370614,-404.418249,9
60640,CC(C1CC[NH2+]1)C([O-])=O,6.0603,74.65,-0.2467,0.0288,0.2755,0.171767,33.046,-440.310822,-440.301929,-440.300985,-440.344844,9
60641,CC(C1CCO1)C(C)=O,2.165,78.71,-0.2347,-0.0142,0.2206,0.180032,35.868,-424.232703,-424.222441,-424.221496,-424.269524,9
60642,CC(C1CCO1)C(N)=O,3.7335,75.36,-0.2373,0.0262,0.2634,0.170096,35.343,-440.304986,-440.29501,-440.294066,-440.341251,9
60643,CC(C1C[NH2+]C1)C([O-])=O,5.2234,74.78,-0.2523,0.0187,0.271,0.171869,34.08,-440.331075,-440.321764,-440.32082,-440.365424,9
60644,CC(C1COC1)C(C)=O,2.9646,78.22,-0.243,-0.0173,0.2257,0.18003,35.723,-424.226992,-424.216709,-424.215764,-424.263975,9
60645,CC(C1COC1)C(N)=O,2.8907,74.86,-0.2447,0.0259,0.2707,0.169992,35.276,-440.299397,-440.289295,-440.288351,-440.33621,9
60646,CC([NH+]1CCC1)C([O-])=O,5.1448,75.73,-0.2444,0.0202,0.2646,0.171009,33.435,-440.30147,-440.292377,-440.291433,-440.335753,9
60647,CC(=O)N(C)C1CCC1,3.4527,84.45,-0.2296,0.0339,0.2635,0.193722,36.197,-404.369985,-404.360044,-404.3591,-404.405365,9
60648,CN(C1CCC1)C(=O)N,3.6071,80.57,-0.2262,0.0614,0.2876,0.183493,35.555,-420.433292,-420.423736,-420.422792,-420.468034,9
60649,CC(=O)N(C)C1COC1,2.6741,76.3,-0.2385,0.0275,0.266,0.169756,34.413,-440.286748,-440.276931,-440.275987,-440.322622,9
60650,CN(C1COC1)C(=O)N,5.2944,72.41,-0.2322,0.0491,0.2814,0.159737,33.778,-456.34696,-456.337581,-456.336636,-456.381688,9
60651,NC(=O)C(O)C1CCC1,4.002,75.74,-0.2551,0.0196,0.2747,0.170657,35.311,-440.310289,-440.300732,-440.299788,-440.345296,9
60652,NC(=O)C(O)C1CCO1,3.2499,67.17,-0.2565,0.0166,0.273,0.147758,32.73,-476.237801,-476.228951,-476.228007,-476.271909,9
60653,NC(=O)C(O)C1COC1,3.2515,68.13,-0.2515,0.0086,0.26,0.146864,33.441,-476.227293,-476.217886,-476.216942,-476.262761,9
60654,[NH3+]C(C1CCC1)C([O-])=O,4.8846,74.59,-0.2495,0.0162,0.2657,0.172208,33.601,-440.307942,-440.298946,-440.298002,-440.34241,9
60655,NC(C1CC[NH2+]1)C([O-])=O,5.211,70.87,-0.2414,0.0247,0.2661,0.161104,32.542,-456.355452,-456.34663,-456.345686,-456.3894,9
60656,[NH3+]C(C1CCO1)C([O-])=O,3.5332,67.56,-0.2541,0.0124,0.2665,0.14846,31.849,-476.233783,-476.224952,-476.224008,-476.268313,9
60657,[NH3+]C(C1COC1)C([O-])=O,5.8807,66.89,-0.2466,0.0101,0.2567,0.148441,31.801,-476.223443,-476.214626,-476.213682,-476.257886,9
60658,OC(C1CC[NH2+]1)C([O-])=O,4.8244,68.21,-0.2461,0.0123,0.2584,0.14838200000000001,31.786,-476.228822,-476.220151,-476.219206,-476.262842,9
60659,OC(C1C[NH2+]C1)C([O-])=O,14.0654,69.44,-0.1814,-0.0263,0.1551,0.14875,31.111,-476.176938,-476.168537,-476.167593,-476.210783,9
60660,CC(N=C(N)C#C)C#N,6.2978,81.41,-0.2571,-0.0357,0.2214,0.121802,35.441,-396.906743,-396.896888,-396.895944,-396.941753,9
60661,CC(N=C(N)C#N)C#C,4.9536,81.02,-0.2625,-0.0447,0.2178,0.121558,35.626,-396.901231,-396.891285,-396.890341,-396.936537,9
60662,CC(N=C(N)C#N)C#N,6.5776,75.46,-0.2833,-0.0599,0.2234,0.111242,33.648,-413.007729,-412.998125,-412.997181,-413.042718,9
60663,CC([NH+]=C(C)N)C([O-])=O,7.2138,75.39,-0.2407,0.0084,0.2491,0.157512,36.78,-456.402162,-456.391922,-456.390978,-456.437719,9
60664,CC([NH+]=C(N)N)C([O-])=O,7.2728,71.91,-0.2368,0.0229,0.2597,0.147481,35.834,-472.459299,-472.449556,-472.448612,-472.494262,9
60665,CC(N=C(N)C=O)C#C,2.25,79.59,-0.252,-0.065,0.187,0.133128,35.619,-417.989843,-417.980043,-417.979099,-418.024646,9
60666,CC(N=C(N)C=O)C#N,5.0173,75.12,-0.2676,-0.0786,0.189,0.122096,34.3,-434.093123,-434.083218,-434.082273,-434.128627,9
60667,CC(C=O)(C#C)C1CC1,2.5675,81.04,-0.2516,-0.0326,0.219,0.155364,36.388,-385.845602,-385.83564,-385.834696,-385.880814,9
60668,CC(C=O)(C#C)C1CN1,2.7954,77.69,-0.2443,-0.0364,0.2079,0.144438,35.267,-401.89076,-401.880999,-401.880055,-401.925611,9
60669,CC(C=O)(C#C)C1CO1,1.3999,74.15,-0.2566,-0.0355,0.221,0.131513,34.512,-421.76849,-421.758848,-421.757903,-421.803288,9
60670,CC(C=O)(C#C)N1CC1,2.5184,78.32,-0.2514,-0.0269,0.2245,0.143544,35.397,-401.88428,-401.874544,-401.873599,-401.918999,9
60671,CC(C=O)(C#N)C1CC1,2.7365,75.94,-0.2777,-0.0552,0.2225,0.145305,34.301,-401.955067,-401.9455,-401.944556,-401.989786,9
60672,CC(C=O)(C#N)C1CN1,1.328,73.35,-0.2662,-0.0559,0.2103,0.134017,33.323,-417.997191,-417.987734,-417.986789,-418.031938,9
60673,CC(C=O)(C#N)C1CO1,2.1837,69.01,-0.2765,-0.0579,0.2186,0.121182,32.557,-437.876879,-437.867488,-437.866544,-437.911803,9
60674,CC(C=O)(C#N)N1CC1,2.9882,73.71,-0.245,-0.0569,0.1881,0.133138,33.518,-417.98474,-417.975352,-417.974408,-418.019088,9
60675,OC(C=O)(C#C)C1CC1,3.0236,74.15,-0.2526,-0.0305,0.2221,0.131639,35.157,-421.773076,-421.763374,-421.76243,-421.807884,9
60676,OC(C=O)(C#C)C1CN1,4.2389,71.67,-0.2494,-0.0462,0.2032,0.120465,34.221,-437.813819,-437.804168,-437.803223,-437.848684,9
60677,OC(C=O)(C#C)C1CO1,2.3683,67.66,-0.2529,-0.0444,0.2084,0.108378,32.718,-457.696906,-457.68781,-457.686866,-457.731097,9
60678,OC(C=O)(C#N)C1CC1,3.3727,69.61,-0.2903,-0.0673,0.223,0.121906,32.564,-437.882391,-437.873378,-437.872434,-437.916424,9
60679,OC(C=O)(C#N)C1CN1,1.7443,66.49,-0.2708,-0.0757,0.1951,0.111068,31.267,-453.922864,-453.914146,-453.913202,-453.95664,9
60680,OC(C=O)(C#N)C1CO1,2.091,62.81,-0.2937,-0.0731,0.2207,0.097947,30.706,-473.801385,-473.792671,-473.791727,-473.835298,9
60681,CC(C=O)(C=O)C1CC1,2.3784,76.35,-0.2492,-0.0525,0.1968,0.15565,35.135,-423.028252,-423.018402,-423.017457,-423.063316,9
60682,CC(C=O)(C=O)C1CN1,1.6492,72.97,-0.2491,-0.0599,0.1892,0.144415,34.138,-439.064898,-439.055265,-439.05432,-439.099856,9
60683,CC(C=O)(C=O)C1CO1,1.2557,68.63,-0.2544,-0.047,0.2074,0.131706,33.374,-458.948911,-458.939244,-458.9383,-458.984405,9
60684,CC(C=O)(C=O)N1CC1,1.6665,73.27,-0.2315,-0.0508,0.1806,0.143722,34.286,-439.061454,-439.05181,-439.050866,-439.096154,9
60685,C1CC1C(C=O)(C=O)O,1.411,69.06,-0.2557,-0.0648,0.1909,0.132152,33.54,-458.956131,-458.94674,-458.945796,-458.990946,9
60686,OC(C=O)(C=O)C1CN1,1.3994,67.12,-0.256,-0.0701,0.1859,0.121595,32.012,-475.002244,-474.993295,-474.992351,-475.03635,9
60687,OC(C=O)(C=O)C1CO1,1.2313,63.01,-0.2641,-0.0708,0.1934,0.108558,31.468,-494.881145,-494.872213,-494.871268,-494.915289,9
60688,CC(C)(C)N=C(C=O)N,2.6345,84.39,-0.2426,-0.0578,0.1848,0.179206,39.866,-420.431819,-420.421039,-420.420095,-420.467139,9
60689,CC1(CC1)N=C(C=O)N,2.5352,81.28,-0.2379,-0.0624,0.1756,0.157511,35.698,-419.212393,-419.202851,-419.201907,-419.246693,9
60690,C1CC(C1)N=C(C=O)N,2.6612,82.8,-0.2415,-0.0613,0.1803,0.158917,33.743,-419.213506,-419.204336,-419.203392,-419.248072,9
60691,C1C(CO1)N=C(C=O)N,2.1193,74.64,-0.2497,-0.0696,0.1801,0.134891,32.118,-455.129901,-455.120763,-455.119818,-455.164918,9
60692,C1CC1CN=C(C=O)N,2.894,81.0,-0.242,-0.0598,0.1821,0.158614,34.458,-419.205551,-419.196122,-419.195178,-419.240588,9
60693,NC(C=O)=NCC1CN1,2.903,77.4,-0.2426,-0.0578,0.1849,0.147853,33.047,-435.246723,-435.237666,-435.236722,-435.281159,9
60694,NC(C=O)=NCC1CO1,3.3522,73.71,-0.2406,-0.0603,0.1803,0.135214,32.18,-455.134037,-455.125169,-455.124225,-455.168146,9
60695,C#CCCN=C(C=O)N,2.0504,81.13,-0.2491,-0.0661,0.183,0.133411,35.225,-417.987386,-417.977451,-417.976507,-418.023313,9
60696,C(CN=C(C=O)N)C#N,2.3877,75.61,-0.2651,-0.077,0.1881,0.123073,33.163,-434.095339,-434.085729,-434.084785,-434.131474,9
60697,C(CN=C(C=O)N)C=O,5.2015,75.62,-0.2502,-0.0697,0.1806,0.132011,34.676,-455.152963,-455.14268,-455.141735,-455.190148,9
60698,CC(=O)C#CC(O)C=O,4.2193,74.44,-0.267,-0.0699,0.1971,0.107967,33.421,-457.749481,-457.739445,-457.738501,-457.786743,9
60699,CC(C=O)C#CC(C)=O,2.4607,81.81,-0.2612,-0.0579,0.2033,0.131217,35.262,-421.827633,-421.81694,-421.815996,-421.866526,9
60700,CC(C=O)C#CC(N)=O,3.4616,78.02,-0.2576,-0.0454,0.2122,0.120973,35.001,-437.898047,-437.8875,-437.886556,-437.936411,9
60701,NC(=O)C#CC(O)C=O,1.8062,70.14,-0.2655,-0.0581,0.2074,0.097704,33.128,-473.821186,-473.811264,-473.81032,-473.858133,9
60702,CC(C=O)C#CC1CC1,2.8805,88.8,-0.2352,-0.025,0.2102,0.156769,35.133,-385.862321,-385.852217,-385.851273,-385.899661,9
60703,CC(C=O)C#CC1CN1,2.3435,85.38,-0.2379,-0.0325,0.2054,0.145615,34.128,-401.900622,-401.890661,-401.889717,-401.937921,9
60704,CC(C=O)C#CC1CO1,1.0451,80.82,-0.2492,-0.0347,0.2145,0.132619,33.4,-421.779104,-421.769213,-421.768269,-421.81677,9
60705,OC(C=O)C#CC1CC1,2.9886,81.43,-0.249,-0.0409,0.2081,0.133542,33.289,-421.78588,-421.776372,-421.775428,-421.822231,9
60706,OC(C=O)C#CC1CN1,1.09,77.64,-0.2475,-0.0479,0.1995,0.122373,32.265,-437.823871,-437.81451,-437.813566,-437.860347,9
60707,OC(C=O)C#CC1CO1,1.1455,73.47,-0.2658,-0.0498,0.216,0.109454,31.505,-457.701964,-457.692728,-457.691784,-457.738029,9
60708,CC(C=O)C#CCC#C,2.2806,84.0,-0.2478,-0.0297,0.2181,0.131479,35.817,-384.635211,-384.62468,-384.623736,-384.67388,9
60709,CC(C=O)C#CCC#N,1.8114,79.12,-0.2599,-0.0395,0.2204,0.12119,33.742,-400.741679,-400.731521,-400.730577,-400.779958,9
60710,OC(C=O)C#CCC#C,2.3409,76.13,-0.2619,-0.0456,0.2164,0.108338,33.913,-420.558232,-420.548352,-420.547408,-420.595493,9
60711,OC(C=O)C#CCC#N,1.5419,71.62,-0.276,-0.0558,0.2202,0.098058,31.808,-436.664127,-436.654625,-436.653681,-436.701433,9
60712,CC(C=O)C#CCC=O,2.799,80.41,-0.2502,-0.039,0.2112,0.13124,34.744,-421.816841,-421.806261,-421.805317,-421.855816,9
60713,OC(C=O)C#CCC=O,0.5934,73.0,-0.2597,-0.0515,0.2083,0.108025,32.866,-457.739954,-457.730002,-457.729058,-457.777914,9
60714,CC(C=O)C(=O)C(N)=N,4.6282,71.59,-0.2522,-0.0676,0.1846,0.133274,35.08,-455.179832,-455.169786,-455.168842,-455.215672,9
60715,CC(=O)C(=N)N(C)C=N,2.65,78.75,-0.2356,-0.0578,0.1778,0.145773,35.223,-435.284983,-435.2747,-435.273755,-435.321637,9
60716,CN(C=N)C(=N)C(=O)N,3.707,75.24,-0.2336,-0.0369,0.1966,0.135922,34.636,-451.35887,-451.348978,-451.348034,-451.394431,9
60717,CN(C=[NH2+])C(=N)C([O-])=O,13.1541,71.19,-0.1989,-0.0746,0.1243,0.123369,33.249,-471.210465,-471.201103,-471.200159,-471.245507,9
60718,CC(=O)C(=O)N(C)C=N,1.2819,74.42,-0.2489,-0.0727,0.1762,0.133684,34.209,-455.189101,-455.179076,-455.178131,-455.225213,9
60719,CN(C=N)C(=O)C(=N)N,2.4775,75.86,-0.2495,-0.0471,0.2024,0.136496,33.996,-451.360647,-451.351208,-451.350264,-451.395481,9
60720,CN(C=N)C(=O)C(=O)N,1.9402,71.06,-0.2491,-0.0583,0.1908,0.124107,33.254,-471.265589,-471.256085,-471.255141,-471.302818,9
60721,CC(=O)C(=N)N(C)C=O,4.4134,73.17,-0.2528,-0.081,0.1718,0.133633,34.116,-455.183509,-455.173611,-455.172667,-455.219244,9
60722,CN(C=O)C(=N)C(=O)N,5.2665,69.5,-0.2501,-0.0506,0.1995,0.123544,33.625,-471.257328,-471.247686,-471.246742,-471.29248,9
60723,CC(=O)C(=O)N(C)C=O,2.52,68.62,-0.2546,-0.0866,0.168,0.121173,33.309,-475.085827,-475.075978,-475.075034,-475.121981,9
60724,CN(C=O)C(=O)C(=N)N,4.295,70.09,-0.2589,-0.0608,0.1982,0.123911,33.182,-471.258163,-471.248854,-471.24791,-471.293011,9
60725,CN(C=O)C(=O)C(=O)N,3.0571,65.23,-0.2553,-0.0717,0.1835,0.111576,32.387,-491.162568,-491.153245,-491.152301,-491.198267,9
60726,NC(=N)C(=O)C(O)C=O,4.6456,65.62,-0.2581,-0.0729,0.1853,0.110192,33.328,-491.10522,-491.095853,-491.094909,-491.139862,9
60727,CC(C=O)C(=O)C1CC1,0.884,78.35,-0.2508,-0.0486,0.2021,0.156434,34.554,-423.047252,-423.037411,-423.036466,-423.083111,9
60728,CC(C=O)C(=O)C1CN1,0.9344,75.23,-0.2556,-0.0549,0.2006,0.145634,33.307,-439.08445,-439.074794,-439.073849,-439.121075,9
60729,CC(C=O)C(=O)C1CO1,3.3837,70.54,-0.2511,-0.0554,0.1957,0.132482,32.826,-458.959183,-458.949622,-458.948678,-458.995038,9
60730,CC(C=O)C(=O)N1CC1,3.2142,75.33,-0.2481,-0.039,0.2091,0.144926,33.505,-439.091919,-439.082105,-439.08116,-439.129542,9
60731,CN(C=N)C(=O)C1CC1,2.163,82.05,-0.246,-0.0147,0.2313,0.159678,33.613,-419.230895,-419.221583,-419.220639,-419.265792,9
60732,CN(C=N)C(=O)C1CN1,1.6006,78.39,-0.2557,-0.0257,0.2301,0.148592,32.535,-435.271024,-435.261915,-435.260971,-435.305523,9
60733,CN(C=N)C(=O)C1CO1,2.5764,74.46,-0.2556,-0.0317,0.2239,0.135301,32.024,-455.142808,-455.133652,-455.132707,-455.177994,9
60734,CN(C=N)C(=O)N1CC1,2.4348,77.73,-0.2459,-0.0058,0.2401,0.147764,32.714,-435.275139,-435.265852,-435.264908,-435.309925,9
60735,CN(C=O)C(=N)C1CC1,4.9301,79.3,-0.245,-0.0153,0.2297,0.159086,33.796,-419.221905,-419.212499,-419.211555,-419.25714,9
60736,CN(C=O)C(=N)C1CN1,3.4147,76.07,-0.2532,-0.0245,0.2287,0.147647,32.909,-435.260217,-435.250936,-435.249992,-435.295315,9
60737,CN(C=O)C(=N)C1CO1,4.2504,72.12,-0.2538,-0.0257,0.228,0.135143,31.982,-455.14337,-455.13424,-455.133296,-455.178162,9
60738,CN(C=O)C(=N)N1CC1,5.1753,76.35,-0.2431,-0.0073,0.2358,0.147457,32.802,-435.265286,-435.256083,-435.255138,-435.299877,9
60739,CN(C=O)C(=O)C1CC1,4.0981,76.23,-0.2548,-0.0302,0.2246,0.147157,32.712,-439.128739,-439.119578,-439.118634,-439.163591,9
60740,CN(C=O)C(=O)C1CN1,2.7495,72.7,-0.2662,-0.0413,0.2249,0.136045,31.647,-455.168276,-455.159314,-455.15837,-455.202702,9
60741,CN(C=O)C(=O)C1CO1,3.8284,68.7,-0.2633,-0.0462,0.2171,0.122697,31.147,-475.039999,-475.030954,-475.03001,-475.07556,9
60742,CN(C=O)C(=O)N1CC1,4.3204,72.23,-0.2589,-0.0214,0.2375,0.135366,31.783,-455.17315,-455.164085,-455.163141,-455.207546,9
60743,OC(C=O)C(=O)C1CC1,4.8168,71.95,-0.2533,-0.0527,0.2006,0.133117,32.652,-458.9696,-458.960394,-458.95945,-459.004782,9
60744,OC(C=O)C(=O)C1CN1,2.8368,68.28,-0.2613,-0.0639,0.1974,0.122022,31.629,-475.007389,-474.998368,-474.997424,-475.04222,9
60745,OC(C=O)C(=O)C1CO1,3.743,63.6,-0.2589,-0.063,0.1959,0.10918,31.09,-494.883784,-494.874896,-494.873952,-494.918202,9
60746,OC(C=O)C(=O)N1CC1,4.4977,68.46,-0.2593,-0.0506,0.2087,0.121786,31.673,-475.015785,-475.006688,-475.005744,-475.050758,9
60747,CC(C=O)C(=O)CC#C,2.7448,74.68,-0.2516,-0.0401,0.2116,0.130922,35.26,-421.819633,-421.809424,-421.80848,-421.856313,9
60748,CC(C=O)C(=O)CC#N,2.3821,69.76,-0.2734,-0.0536,0.2198,0.120569,33.219,-437.926379,-437.916545,-437.9156,-437.962725,9
60749,CN(C=N)C(=O)CC#C,1.9221,79.17,-0.2541,-0.0184,0.2357,0.133643,34.67,-418.002013,-417.992103,-417.991159,-418.03784,9
60750,CN(C=N)C(=O)CC#N,4.7073,74.08,-0.2693,-0.0341,0.2352,0.123379,32.591,-434.108157,-434.098634,-434.097689,-434.143715,9
60751,CN(C=O)C(=N)CC#C,4.2978,77.78,-0.2511,-0.0181,0.233,0.133897,34.401,-417.999902,-417.990164,-417.98922,-418.035401,9
60752,CN(C=O)C(=N)CC#N,3.4562,72.83,-0.2658,-0.034,0.2318,0.12342,32.441,-434.104421,-434.095014,-434.09407,-434.139846,9
60753,CN(C=O)C(=O)CC#C,3.4533,73.57,-0.2618,-0.035,0.2268,0.121195,33.737,-437.89933,-437.88962,-437.888676,-437.934768,9
60754,CN(C=O)C(=O)CC#N,4.5814,68.59,-0.2793,-0.0512,0.2281,0.110894,31.692,-454.00456,-453.995223,-453.994279,-454.039786,9
60755,OC(C=O)C(=O)CC#C,3.7559,68.65,-0.2566,-0.0616,0.195,0.107798,33.516,-457.740735,-457.731126,-457.730182,-457.776238,9
60756,OC(C=O)C(=O)CC#N,4.0717,64.31,-0.2809,-0.0754,0.2055,0.097467,31.273,-473.851909,-473.84278,-473.841835,-473.887155,9
60757,CC(C=O)C(=N)NC=O,3.3158,71.99,-0.2556,-0.0563,0.1994,0.134366,33.149,-455.19005,-455.180566,-455.179622,-455.22502,9
60758,CC(C=O)C(=O)CC=O,0.5967,70.45,-0.254,-0.0398,0.2141,0.130806,34.005,-458.999646,-458.989517,-458.988573,-459.036389,9
60759,CC(C=O)C(=O)NC=N,3.196,74.1,-0.2456,-0.0541,0.1914,0.13387,33.61,-455.184359,-455.174596,-455.173652,-455.21986,9
60760,CC(C=O)C(=O)NC=O,4.636,68.99,-0.2542,-0.062,0.1921,0.121373,32.608,-475.08375,-475.07417,-475.073225,-475.119118,9
60761,CC(C=O)C(=O)OC=N,2.4119,70.11,-0.2637,-0.048,0.2158,0.120979,32.773,-475.061457,-475.051593,-475.050648,-475.098526,9
60762,CN(C=N)C(=O)CC=O,2.3597,74.16,-0.2544,-0.0314,0.223,0.133736,33.457,-455.182291,-455.172366,-455.171422,-455.219278,9
60763,CN(C=N)C(=O)NC=N,0.5277,78.83,-0.2538,-0.0202,0.2336,0.136712,33.151,-451.372987,-451.36354,-451.362596,-451.407831,9
60764,CN(C=N)C(=O)NC=O,4.4831,72.59,-0.2592,-0.0323,0.2269,0.123808,32.298,-471.258764,-471.249355,-471.24841,-471.294155,9
60765,CN(C=N)C(=O)OC=N,1.0637,73.52,-0.262,-0.0252,0.2368,0.123651,32.146,-471.246177,-471.236704,-471.23576,-471.281428,9
60766,CN(C=O)C(=N)CC=O,4.0268,72.96,-0.2557,-0.0585,0.1972,0.134319,33.071,-455.175698,-455.16611,-455.165166,-455.211493,9
60767,CN(C=O)C(=N)NC=O,5.0007,70.31,-0.2571,-0.0377,0.2193,0.123936,32.128,-471.25669,-471.247448,-471.246504,-471.291548,9
60768,CN(C=O)C(=O)CC=O,2.8195,68.3,-0.2606,-0.0444,0.2163,0.12108,32.598,-475.079257,-475.069468,-475.068523,-475.116108,9
60769,CN(C=O)C(=O)NC=N,5.8456,71.92,-0.2542,-0.0294,0.2248,0.123737,32.441,-471.256664,-471.247211,-471.246267,-471.292085,9
60770,CN(C=O)C(=O)NC=O,5.3714,66.9,-0.2638,-0.0449,0.2189,0.111307,31.38,-491.156194,-491.146946,-491.146001,-491.191436,9
60771,CN(C=O)C(=O)OC=N,1.9723,67.87,-0.2783,-0.0397,0.2385,0.111161,31.228,-491.143581,-491.134299,-491.133355,-491.17856,9
60772,OC(C=O)C(=N)NC=O,2.4079,65.06,-0.2624,-0.0553,0.2071,0.111593,30.948,-491.119221,-491.110431,-491.109487,-491.153683,9
60773,OC(C=O)C(=O)CC=O,3.0038,64.64,-0.2635,-0.075,0.1886,0.108079,32.135,-494.917883,-494.908409,-494.907465,-494.953645,9
60774,OC(C=O)C(=O)NC=N,0.7204,67.96,-0.2666,-0.0588,0.2078,0.111439,31.333,-491.123993,-491.115059,-491.114115,-491.158533,9
60775,OC(C=O)C(=O)NC=O,3.489,62.1,-0.2614,-0.0649,0.1965,0.098649,30.392,-511.011907,-511.003058,-511.002114,-511.046546,9
60776,OC(C=O)C(=O)OC=N,1.6732,62.81,-0.284,-0.0641,0.2198,0.097681,30.975,-510.985841,-510.976691,-510.975747,-511.021019,9
60777,CC(C=O)C(C#C)C#C,2.351,80.84,-0.2522,-0.0283,0.2239,0.130702,36.495,-384.624982,-384.614704,-384.613759,-384.660681,9
60778,CC(C=O)C(C#C)C#N,4.9418,75.75,-0.267,-0.0445,0.2225,0.120341,34.442,-400.729476,-400.719526,-400.718582,-400.765182,9
60779,CN(C=[NH2+])[C-](C#N)C#N,10.5897,86.49,-0.1834,-0.049,0.1343,0.112026,33.76,-412.978993,-412.969264,-412.968319,-413.014417,9
60780,CN(C=O)C(C#C)C#C,3.3757,78.5,-0.256,0.0056,0.2615,0.120491,34.971,-400.688011,-400.678075,-400.677131,-400.723387,9
60781,CN(C=O)C(C#C)C#N,3.401,73.54,-0.2747,-0.0154,0.2593,0.110036,32.993,-416.791609,-416.78201,-416.781066,-416.826788,9
60782,CN(C=O)C(C#N)C#N,1.2131,68.72,-0.2938,-0.0385,0.2553,0.099406,31.159,-432.891607,-432.882309,-432.881365,-432.926634,9
60783,OC(C=O)C(C#C)C#C,2.0026,73.3,-0.2643,-0.048,0.2162,0.107521,34.613,-420.551118,-420.541415,-420.540471,-420.585962,9
60784,OC(C=O)C(C#C)C#N,1.6942,68.82,-0.2854,-0.0646,0.2209,0.097351,32.481,-436.656592,-436.647322,-436.646378,-436.691258,9
60785,CC(C)(C#C)C(O)C=O,2.2372,78.18,-0.2606,-0.046,0.2147,0.154484,38.179,-423.000913,-422.99056,-422.989616,-423.035822,9
60786,CC(C)(C#N)C(O)C=O,4.4051,72.67,-0.2916,-0.0608,0.2308,0.144254,36.103,-439.108518,-439.098508,-439.097564,-439.143276,9
60787,CC(C=O)C(C)(C)C#C,2.3219,85.08,-0.2488,-0.0291,0.2197,0.177506,40.157,-387.072052,-387.060975,-387.06003,-387.108838,9
60788,CC(C=O)C(C)(C)C#N,2.4444,79.31,-0.2658,-0.0462,0.2196,0.167333,38.071,-403.180187,-403.169519,-403.168575,-403.216078,9
60789,CC(C=O)C(C)(O)C#C,3.1488,77.96,-0.2447,-0.0241,0.2206,0.153756,39.008,-423.000408,-422.989619,-422.988675,-423.036061,9
60790,CC(C=O)C(C)(O)C#N,1.7731,72.67,-0.2614,-0.0405,0.2209,0.143345,36.984,-439.105962,-439.095503,-439.094559,-439.141565,9
60791,CC(O)(C#C)C(O)C=O,2.5128,71.08,-0.2665,-0.0413,0.2253,0.130615,37.115,-458.929484,-458.919251,-458.918307,-458.964376,9
60792,CC(O)(C#N)C(O)C=O,3.0945,65.8,-0.2876,-0.0596,0.2281,0.120323,34.991,-475.034123,-475.02434,-475.023395,-475.068621,9
60793,CC(C)(C#C)N(C)C=O,3.8603,82.57,-0.2432,0.0262,0.2694,0.167773,38.472,-403.135217,-403.124779,-403.123835,-403.170491,9
60794,CC(C)(C#N)N(C)C=O,3.9104,77.4,-0.2611,0.009,0.2701,0.157185,36.602,-419.241723,-419.231523,-419.230579,-419.276996,9
60795,CC(C)(C=O)C(O)C=O,1.9376,72.54,-0.2507,-0.0526,0.1981,0.15446,37.039,-460.18186,-460.171425,-460.170481,-460.217641,9
60796,CC(C=O)C(C)(C)C=O,3.0488,79.2,-0.2479,-0.0301,0.2178,0.177584,38.881,-424.251039,-424.240084,-424.239139,-424.287479,9
60797,CC(C=O)C(C)(O)C=O,2.6949,72.3,-0.2464,-0.044,0.2024,0.153704,37.781,-460.179178,-460.168428,-460.167484,-460.215439,9
60798,CC(O)(C=O)C(O)C=O,2.2946,65.91,-0.2594,-0.0477,0.2117,0.131223,35.191,-496.114014,-496.104278,-496.103334,-496.148532,9
60799,CC(C)(C=O)N(C)C=O,2.2527,77.38,-0.2448,-0.0402,0.2046,0.167478,37.457,-440.316306,-440.305764,-440.30482,-440.352379,9
60800,CC(=O)C(O)C(O)C=O,0.971,66.7,-0.2671,-0.0479,0.2192,0.131967,34.583,-496.125208,-496.115435,-496.114491,-496.160612,9
60801,CC(C(O)C=O)C(C)=O,2.247,73.57,-0.2465,-0.05,0.1965,0.15492,36.7,-460.193415,-460.182956,-460.182011,-460.229629,9
60802,CC(C(O)C=O)C(N)=O,1.5773,69.8,-0.2467,-0.0519,0.1947,0.145658,35.374,-476.267235,-476.257487,-476.256543,-476.302555,9
60803,CC(C=O)C(C)C(C)=O,3.0006,79.25,-0.2394,-0.026,0.2134,0.1782,38.388,-424.267982,-424.257109,-424.256165,-424.304093,9
60804,CC(C=O)C(C)C(N)=O,2.4308,75.67,-0.2419,-0.0356,0.2063,0.168891,37.21,-440.339683,-440.329383,-440.328439,-440.375407,9
60805,CC(C=O)C(O)C(C)=O,2.5642,72.89,-0.2487,-0.0425,0.2062,0.154502,36.862,-460.194102,-460.183353,-460.182409,-460.231594,9
60806,CC(C=O)C(O)C(N)=O,3.4046,69.09,-0.2465,-0.0263,0.2202,0.144438,36.418,-476.266603,-476.256134,-476.25519,-476.303415,9
60807,CC(C=O)N(C)C(C)=O,3.5102,77.52,-0.2424,-0.0302,0.2122,0.167087,37.412,-440.327037,-440.31613,-440.315186,-440.363865,9
60808,CC(C=O)N(C)C(N)=O,3.9469,73.64,-0.2398,-0.0284,0.2114,0.156752,36.888,-456.390007,-456.379434,-456.378489,-456.42636,9
60809,CC(N(C)C=[NH2+])C([O-])=O,3.444,71.77,-0.2246,0.0137,0.2383,0.15908,34.338,-456.379665,-456.370305,-456.369361,-456.413721,9
60810,CC(N(C)C=O)C(C)=O,1.3603,77.09,-0.241,-0.0304,0.2105,0.167431,37.348,-440.331515,-440.320693,-440.319749,-440.368289,9
60811,CC(N(C)C=O)C(N)=O,0.9851,73.47,-0.2422,0.0134,0.2555,0.157582,36.816,-456.405071,-456.39462,-456.393675,-456.441099,9
60812,NC(=O)C(O)C(O)C=O,1.9811,62.63,-0.271,-0.0469,0.2241,0.122518,33.418,-512.201583,-512.192451,-512.191507,-512.235871,9
60813,CC(C(O)C=O)C1CC1,2.2645,79.97,-0.2626,-0.0379,0.2246,0.180067,36.578,-424.221444,-424.211481,-424.210537,-424.256972,9
60814,CC(C(O)C=O)C1CN1,1.6884,74.93,-0.2441,-0.0427,0.2014,0.169005,35.878,-440.260013,-440.250065,-440.24912,-440.295266,9
60815,CC(C(O)C=O)C1CO1,3.8677,72.9,-0.2637,-0.0411,0.2226,0.155842,35.016,-460.141681,-460.131843,-460.130898,-460.177303,9
60816,CC(C(O)C=O)N1CC1,2.5567,76.33,-0.2356,-0.024,0.2116,0.168576,35.438,-440.257161,-440.247496,-440.246552,-440.29203,9
60817,CC(C1CC1)N(C)C=O,4.0078,83.86,-0.2373,0.0345,0.2718,0.193098,37.011,-404.362913,-404.352662,-404.351718,-404.39893,9
60818,CC(C1CN1)N(C)C=O,2.4898,80.18,-0.24,0.0278,0.2679,0.181846,36.066,-420.401085,-420.390921,-420.389977,-420.437383,9
60819,CC(C1CO1)N(C)C=O,4.1132,77.07,-0.242,0.0294,0.2714,0.169205,35.265,-440.283965,-440.273975,-440.273031,-440.319628,9
60820,CC(C=O)C(C)C1CC1,2.6674,86.22,-0.2414,-0.0136,0.2279,0.20314,38.489,-388.293375,-388.282813,-388.281868,-388.329441,9
60821,CC(C=O)C(C)C1CO1,2.0298,78.93,-0.2507,-0.0239,0.2268,0.17913,36.787,-424.216167,-424.205785,-424.204841,-424.25239,9
60822,CC(C=O)C(C)N1CC1,1.8443,83.03,-0.2354,-0.0209,0.2145,0.191471,37.32,-404.331329,-404.321053,-404.320109,-404.366763,9
60823,CC(C=O)C(O)C1CC1,3.712,79.43,-0.2385,-0.0167,0.2218,0.17949,37.445,-424.218635,-424.208025,-424.207081,-424.255649,9
60824,CC(C=O)C(O)C1CN1,2.0316,75.95,-0.243,-0.0232,0.2199,0.168463,36.336,-440.25772,-440.247363,-440.246418,-440.294451,9
60825,CC(C=O)C(O)C1CO1,2.9568,72.07,-0.2433,-0.0207,0.2225,0.156365,34.876,-460.144251,-460.134422,-460.133478,-460.180032,9
60826,OC(C=O)C(O)C1CC1,2.0556,72.65,-0.266,-0.0396,0.2265,0.157131,34.73,-460.152593,-460.143122,-460.142178,-460.187405,9
60827,OC(C=O)C(O)C1CN1,2.5469,69.14,-0.2502,-0.0456,0.2046,0.145894,33.741,-476.191356,-476.182013,-476.181069,-476.226229,9
60828,OC(C=O)C(O)C1CO1,3.1632,65.46,-0.2677,-0.0402,0.2275,0.132982,33.019,-496.073868,-496.064624,-496.063679,-496.108619,9
60829,CC(C=O)C(C=O)C#C,0.701,76.4,-0.2545,-0.0476,0.2069,0.130635,35.403,-421.805953,-421.795595,-421.794651,-421.842541,9
60830,CC(C=O)C(C=O)C#N,3.0188,71.46,-0.2716,-0.0669,0.2047,0.120209,33.446,-437.909377,-437.899356,-437.898412,-437.945821,9
60831,CN(C=O)C(C=O)C#C,3.5265,74.32,-0.25,-0.0522,0.1978,0.120169,34.1,-437.867229,-437.857089,-437.856145,-437.903923,9
60832,CN(C=O)C(C=O)C#N,2.7767,68.64,-0.2778,-0.0687,0.2091,0.109694,32.019,-453.971922,-453.962296,-453.961352,-454.007535,9
60833,OC(C=O)C(C=O)C#C,3.2899,69.02,-0.2684,-0.0515,0.217,0.10755,33.268,-457.734669,-457.725126,-457.724182,-457.769601,9
60834,CC(C=O)C(C=O)C=O,2.7388,70.91,-0.2534,-0.0678,0.1856,0.130809,33.995,-458.983659,-458.973631,-458.972687,-459.019655,9
60835,CC(C=O)N(C=N)C=O,1.7246,73.55,-0.2626,-0.0474,0.2152,0.133775,33.252,-455.179318,-455.169699,-455.168755,-455.214566,9
60836,CC(C=O)N(C=O)C=O,3.9508,68.61,-0.264,-0.0631,0.2009,0.120287,32.792,-475.063025,-475.053312,-475.052368,-475.098457,9
60837,OC(C=O)C(C=O)C=O,2.9742,63.68,-0.2636,-0.0546,0.209,0.107576,32.047,-494.914116,-494.90466,-494.903715,-494.949388,9
60838,CC(C=O)C1(C)CC1C,2.3936,86.05,-0.2408,-0.0228,0.218,0.202512,39.474,-388.296428,-388.285606,-388.284662,-388.332689,9
60839,CC(C=O)C1(C)CC1O,3.9832,78.95,-0.2372,-0.0124,0.2249,0.178902,38.166,-424.22349,-424.213018,-424.212074,-424.258916,9
60840,CC(C=O)C1(C)CN1C,3.1343,82.87,-0.2218,-0.0265,0.1953,0.1906,38.457,-404.330943,-404.320406,-404.319461,-404.366156,9
60841,CC(C=O)C1(C)NC1C,1.3388,82.47,-0.2425,-0.0215,0.221,0.191263,38.503,-404.344733,-404.334162,-404.333218,-404.38023,9
60842,CC(C=O)C1(C)OC1C,1.315,78.68,-0.2513,-0.0274,0.2239,0.178126,38.012,-424.229652,-424.219013,-424.218068,-424.265509,9
60843,CC(C=O)C1(O)CC1C,3.1645,79.13,-0.2355,-0.0176,0.2179,0.178813,38.309,-424.223861,-424.213307,-424.212363,-424.259743,9
60844,CC(C=O)C1(O)CC1O,4.2972,72.0,-0.2386,-0.0116,0.227,0.155172,36.992,-460.149113,-460.138956,-460.138011,-460.184175,9
60845,CC1(CC1O)C(O)C=O,1.7442,72.15,-0.2535,-0.0376,0.2159,0.15594,36.175,-460.15065,-460.140822,-460.139878,-460.185481,9
60846,CC1CC1(C)C(O)C=O,2.2463,79.73,-0.2555,-0.0363,0.2192,0.179535,37.443,-424.227602,-424.217441,-424.216497,-424.262757,9
60847,CC1CC1(C)N(C)C=O,3.9224,83.77,-0.2365,0.0297,0.2661,0.192097,38.188,-404.367127,-404.356621,-404.355677,-404.402468,9
60848,CC1CC1(O)C(O)C=O,2.2809,72.7,-0.2516,-0.0354,0.2163,0.155842,36.218,-460.155612,-460.145795,-460.144851,-460.190226,9
60849,CC1NC1(C)C(O)C=O,2.0882,76.22,-0.2437,-0.0449,0.1989,0.16839,36.47,-440.273214,-440.26323,-440.262286,-440.308319,9
60850,CC1OC1(C)C(O)C=O,2.9894,72.49,-0.258,-0.038,0.22,0.154991,36.169,-460.15677,-460.14668,-460.145736,-460.192083,9
60851,CN(C=O)C1(C)CC1O,3.7799,76.26,-0.2428,0.0196,0.2624,0.168243,37.057,-440.288438,-440.278197,-440.277253,-440.323567,9
60852,CN1CC1(C)C(O)C=O,2.4343,76.25,-0.2344,-0.0359,0.1985,0.167653,36.585,-440.262698,-440.252679,-440.251735,-440.2976,9
60853,OC(C=O)C1(O)CC1O,2.7223,65.2,-0.233,-0.051,0.182,0.132563,34.622,-496.075803,-496.066555,-496.065611,-496.109801,9
60854,CC(C=O)C1(C)CCC1,2.5991,85.49,-0.242,-0.022,0.22,0.20379,37.751,-388.296477,-388.286336,-388.285392,-388.331721,9
60855,CC(C=O)C1(C)CCO1,3.5037,78.28,-0.241,-0.0193,0.2217,0.1797,36.188,-424.226371,-424.216353,-424.215409,-424.261673,9
60856,CC(C=O)C1(C)COC1,3.3252,78.12,-0.2449,-0.0323,0.2125,0.17986,36.0,-424.214903,-424.204867,-424.203923,-424.250438,9
60857,CC(C=O)C1(O)CCC1,3.2935,78.39,-0.2393,-0.0202,0.2191,0.179782,36.782,-424.226921,-424.216872,-424.215928,-424.262696,9
60858,CC(C=O)C1(O)COC1,2.7884,71.25,-0.247,-0.0274,0.2196,0.156035,34.897,-460.145004,-460.135269,-460.134325,-460.179972,9
60859,CC1(CCC1)C(O)C=O,2.2821,78.72,-0.2671,-0.0365,0.2306,0.18054,35.936,-424.227598,-424.218052,-424.217108,-424.261818,9
60860,CC1(CCO1)C(O)C=O,1.5211,71.12,-0.2505,-0.0411,0.2094,0.15655,34.306,-460.155401,-460.145999,-460.145055,-460.189966,9
60861,CC1(COC1)C(O)C=O,1.4532,71.41,-0.2533,-0.0451,0.2082,0.156775,34.087,-460.145845,-460.136452,-460.135508,-460.180293,9
60862,CC1(CCC1)N(C)C=O,4.0336,83.16,-0.2331,0.0319,0.265,0.193423,36.481,-404.365972,-404.356167,-404.355223,-404.400595,9
60863,CC1(COC1)N(C)C=O,2.7585,75.92,-0.2445,0.0212,0.2656,0.169457,34.741,-440.282154,-440.27252,-440.271576,-440.316817,9
60864,OC(C=O)C1(O)CCC1,2.5126,71.3,-0.2601,-0.0356,0.2245,0.15693,34.758,-460.158266,-460.14902,-460.148076,-460.192203,9
60865,OC(C=O)C1(O)COC1,2.4911,64.33,-0.2577,-0.0449,0.2129,0.133009,32.923,-496.073882,-496.064761,-496.063816,-496.108261,9
60866,CC(C=O)C1(CC1)C#C,2.5382,82.12,-0.2383,-0.0208,0.2174,0.155558,36.295,-385.855446,-385.845462,-385.844517,-385.890865,9
60867,CC(C=O)C1(CC1)C#N,3.4278,76.77,-0.2571,-0.0348,0.2223,0.145429,34.089,-401.962464,-401.952867,-401.951923,-401.997679,9
60868,CC(C=O)C1(CN1)C#C,1.6623,78.8,-0.2525,-0.0483,0.2042,0.144239,35.263,-401.888954,-401.879246,-401.878302,-401.923941,9
60869,CC(C=O)C1(CN1)C#N,4.1473,72.94,-0.2651,-0.0546,0.2105,0.134574,32.85,-417.999163,-417.989955,-417.989011,-418.033502,9
60870,CC(C=O)C1(CO1)C#C,2.1655,75.22,-0.2527,-0.0324,0.2203,0.131584,34.472,-421.773707,-421.764073,-421.763129,-421.808793,9
60871,CC(C=O)C1(CO1)C#N,1.8855,69.49,-0.2749,-0.0516,0.2233,0.121232,32.434,-437.877855,-437.868599,-437.867654,-437.912557,9
60872,CN(C=O)C1(CC1)C#C,3.652,79.66,-0.2463,0.0185,0.2647,0.145237,34.877,-401.920468,-401.910928,-401.909984,-401.954927,9
60873,CN(C=O)C1(CC1)C#N,4.3637,74.48,-0.2634,0.0011,0.2645,0.134948,32.79,-418.025974,-418.016787,-418.015843,-418.060258,9
60874,OC(C=O)C1(CC1)C#C,1.6394,75.34,-0.2498,-0.0402,0.2096,0.132812,34.123,-421.785855,-421.7767,-421.775756,-421.819888,9
60875,OC(C=O)C1(CC1)C#N,2.1202,69.94,-0.2812,-0.0548,0.2264,0.122716,31.878,-437.892236,-437.883483,-437.882539,-437.926057,9
60876,OC(C=O)C1(CN1)C#C,1.4221,72.01,-0.253,-0.0477,0.2054,0.121777,32.966,-437.824968,-437.816031,-437.815087,-437.858856,9
60877,OC(C=O)C1(CN1)C#N,2.7668,66.62,-0.2784,-0.0629,0.2156,0.111384,30.914,-453.929642,-453.921035,-453.920091,-453.963444,9
60878,OC(C=O)C1(CO1)C#C,1.2747,67.66,-0.2687,-0.0467,0.222,0.108441,32.56,-457.702094,-457.69304,-457.692096,-457.736333,9
60879,OC(C=O)C1(CO1)C#N,4.0316,62.72,-0.2927,-0.0631,0.2296,0.09801,30.544,-473.804669,-473.795951,-473.795007,-473.83878,9
60880,CC(C=O)C1(CC1)C=O,3.8898,76.47,-0.2486,-0.021,0.2276,0.155852,34.785,-423.038742,-423.02905,-423.028106,-423.073494,9
60881,CC(C=O)C1(CN1)C=O,1.6342,72.65,-0.2468,-0.0428,0.204,0.145246,33.612,-439.077418,-439.068046,-439.067101,-439.111848,9
60882,CC(C=O)C1(CO1)C=O,0.3938,69.5,-0.2621,-0.0435,0.2186,0.131969,32.99,-458.95645,-458.947024,-458.94608,-458.991651,9
60883,CN(C=O)C1(CC1)C=O,5.1943,74.35,-0.2442,-0.0343,0.21,0.145532,33.513,-439.103314,-439.093902,-439.092957,-439.13794,9
60884,OC(C=O)C1(CC1)C=O,2.3037,69.69,-0.2606,-0.0404,0.2202,0.13334,32.646,-458.9692,-458.96024,-458.959295,-459.003189,9
60885,OC(C=O)C1(CN1)C=O,3.5988,67.0,-0.262,-0.0415,0.2205,0.121463,31.989,-475.002464,-474.993509,-474.992565,-475.036606,9
60886,OC(C=O)C1(CO1)C=O,3.0916,63.33,-0.2695,-0.0555,0.214,0.108615,31.298,-494.8829,-494.873979,-494.873035,-494.91727,9
60887,CC(C=O)C12CC(C1)C2,2.6698,83.43,-0.2445,-0.0204,0.2241,0.181776,33.468,-387.054735,-387.045812,-387.044868,-387.089342,9
60888,CC(C=O)C12CC(C1)O2,2.8683,76.14,-0.2412,-0.024,0.2172,0.157022,32.585,-422.969171,-422.960281,-422.959336,-423.004304,9
60889,CC(C=O)C12CN(C1)C2,2.4783,79.73,-0.2328,-0.0278,0.205,0.170254,32.613,-403.077405,-403.068581,-403.067636,-403.112016,9
60890,CN(C=O)C12CC(C1)C2,3.7744,81.4,-0.2386,0.031,0.2696,0.17164,32.116,-403.125541,-403.117025,-403.116081,-403.159274,9
60891,CN(C=O)C12CN(C1)C2,2.1966,77.53,-0.2468,0.0234,0.2701,0.159852,31.346,-419.149353,-419.14086,-419.139915,-419.183303,9
60892,OC(C=O)C12CC(C1)C2,2.2419,76.58,-0.2676,-0.0378,0.2298,0.158807,31.506,-422.982447,-422.974189,-422.973245,-423.015893,9
60893,OC(C=O)C12CC(C1)O2,1.6725,69.05,-0.2484,-0.0423,0.2061,0.134111,30.563,-458.895474,-458.887311,-458.886367,-458.9289,9
60894,OC(C=O)C12CN(C1)C2,1.7966,73.11,-0.2334,-0.0445,0.1889,0.147206,30.684,-439.004644,-438.996475,-438.995531,-439.038146,9
60895,CC(C=O)C12CC1CC2,2.3924,82.76,-0.2473,-0.025,0.2223,0.181208,34.455,-387.073261,-387.063971,-387.063027,-387.108123,9
60896,CC(C=O)C12CC1CO2,1.6006,75.97,-0.2405,-0.0309,0.2096,0.157139,32.934,-422.990428,-422.98139,-422.980446,-423.025356,9
60897,CC(C=O)C12CC1OC2,2.8704,75.17,-0.2391,-0.0336,0.2055,0.156879,32.983,-422.98544,-422.976285,-422.975341,-423.02122,9
60898,CC(C=O)C12CCC1N2,3.158,79.35,-0.2461,-0.0231,0.223,0.169906,33.565,-403.117929,-403.108765,-403.107821,-403.152962,9
60899,CC(C=O)C12CCC1O2,1.928,75.88,-0.2469,-0.0296,0.2173,0.156841,33.129,-422.999197,-422.990061,-422.989116,-423.034175,9
60900,CC(C=O)C12CN1CC2,3.3206,78.8,-0.2378,-0.0221,0.2156,0.169746,33.45,-403.114272,-403.105208,-403.104263,-403.1486,9
60901,CN(C=O)C12CC1CC2,3.6345,80.57,-0.2379,0.0287,0.2665,0.170903,33.14,-403.143877,-403.134929,-403.133985,-403.177959,9
60902,CN(C=O)C12CC1OC2,2.7379,73.25,-0.2411,0.019,0.2601,0.146581,31.686,-439.055115,-439.046377,-439.045433,-439.089166,9
60903,OC(C=O)C12CC1CC2,2.1562,76.5,-0.2517,-0.037,0.2147,0.158357,32.434,-423.004783,-422.996204,-422.995259,-423.038388,9
60904,OC(C=O)C12CC1CO2,1.5871,68.68,-0.2411,-0.0401,0.201,0.134145,30.952,-458.91968,-458.911344,-458.9104,-458.953226,9
60905,OC(C=O)C12CC1OC2,2.4391,69.12,-0.24,-0.0452,0.1948,0.134181,30.9,-458.916187,-458.907849,-458.906905,-458.949737,9
60906,OC(C=O)C12CCC1N2,3.5897,72.83,-0.253,-0.0335,0.2195,0.146817,31.728,-439.045282,-439.036741,-439.035797,-439.079031,9
60907,OC(C=O)C12CCC1O2,1.1779,68.52,-0.2588,-0.0434,0.2154,0.133854,31.183,-458.927259,-458.918802,-458.917858,-458.961066,9
60908,OC(C=O)C12CN1CC2,2.1934,71.88,-0.2453,-0.0405,0.2049,0.146629,31.643,-439.039973,-439.031463,-439.030518,-439.07378,9
60909,CC(C=O)C1=CCCC1,2.8252,86.39,-0.2283,-0.0234,0.2049,0.181836,34.498,-387.120587,-387.111056,-387.110111,-387.155935,9
60910,CC(C=O)C1=CCOC1,1.9061,79.46,-0.2318,-0.0319,0.1999,0.157575,32.913,-423.036193,-423.026779,-423.025835,-423.071865,9
60911,CC(C=O)C1=NCCO1,3.8781,74.02,-0.2463,-0.0195,0.2269,0.146898,31.746,-439.114881,-439.10565,-439.104706,-439.150662,9
60912,CN(C=O)C1=CCCC1,3.1046,86.22,-0.2131,0.0008,0.2138,0.172314,32.904,-403.194956,-403.186056,-403.185112,-403.228855,9
60913,CN(C=O)C1=CCOC1,2.4707,79.23,-0.2234,-0.0096,0.2138,0.147789,31.476,-439.109862,-439.101042,-439.100098,-439.14389,9
60914,CN(C=O)C1=NCCN1,3.402,77.33,-0.228,-0.0084,0.2196,0.149648,31.343,-435.307444,-435.298631,-435.297687,-435.34151,9
60915,CN(C=O)C1=NCCO1,3.4649,73.67,-0.2416,-0.0071,0.2345,0.136863,30.358,-455.190783,-455.181917,-455.180973,-455.22567,9
60916,OC(C=O)C1=CCCC1,2.3171,78.92,-0.2409,-0.0411,0.1998,0.158767,32.51,-423.050124,-423.041237,-423.040293,-423.084606,9
60917,OC(C=O)C1=CCOC1,2.6874,72.0,-0.2375,-0.0498,0.1877,0.134427,30.95,-458.965187,-458.956401,-458.955457,-459.000011,9
60918,OC(C=O)C1=NCCN1,1.8024,70.58,-0.2219,-0.0388,0.1831,0.136579,30.733,-455.162955,-455.154492,-455.153548,-455.196921,9
60919,OC(C=O)C1=NCCO1,3.0887,66.72,-0.2573,-0.0371,0.2202,0.123797,29.796,-475.037979,-475.029428,-475.028484,-475.072549,9
60920,CC(C=O)C1C(C)C1C,2.6935,86.52,-0.2396,-0.0163,0.2233,0.202691,39.197,-388.295447,-388.284407,-388.283463,-388.332437,9
60921,CC(C=O)C1C(C)C1O,3.0326,79.11,-0.2417,-0.0403,0.2014,0.179989,36.927,-424.224918,-424.214795,-424.213851,-424.260106,9
60922,CC(C=O)C1C(C)N1C,2.7103,83.19,-0.2209,-0.0227,0.1982,0.190907,38.31,-404.326848,-404.316017,-404.315073,-404.363373,9
60923,CC(C=O)C1C(O)C1O,4.5415,72.06,-0.2349,-0.0084,0.2265,0.156212,35.929,-460.140856,-460.130883,-460.129939,-460.176469,9
60924,CC(C=O)N1C(C)C1C,2.7847,83.34,-0.2285,-0.0205,0.208,0.19066,38.455,-404.331662,-404.320883,-404.319939,-404.367969,9
60925,CC1C(C(O)C=O)N1C,2.8061,77.42,-0.2267,-0.0404,0.1863,0.167717,36.475,-440.254456,-440.244247,-440.243303,-440.29003,9
60926,CC1C(C)C1C(O)C=O,2.5737,80.11,-0.2596,-0.0338,0.2258,0.179845,37.228,-424.2233,-424.21299,-424.212046,-424.258967,9
60927,CC1C(C)C1N(C)C=O,3.8198,83.67,-0.2355,0.0266,0.2621,0.19296,37.503,-404.361853,-404.351515,-404.350571,-404.397071,9
60928,CC1C(O)C1C(O)C=O,3.6078,72.75,-0.2537,-0.0289,0.2248,0.156392,35.816,-460.148776,-460.138819,-460.137875,-460.184277,9
60929,CC1C(O)C1N(C)C=O,2.7378,76.47,-0.2366,0.0146,0.2512,0.169221,36.28,-440.283741,-440.273658,-440.272714,-440.318785,9
60930,CN(C=O)C1C(O)C1O,5.2258,69.63,-0.2348,0.0303,0.2652,0.145871,34.642,-476.207335,-476.19769,-476.196746,-476.241914,9
60931,OC(C=O)C1C(O)C1O,3.8282,65.29,-0.2448,-0.0294,0.2154,0.133216,34.043,-496.069766,-496.06044,-496.059496,-496.104282,9
60932,CC(C=O)C1C2CC1C2,2.6951,83.75,-0.2442,-0.0191,0.2252,0.182149,33.028,-387.04801,-387.039202,-387.038258,-387.082565,9
60933,CC(C=O)C1C2CC1O2,2.2525,76.22,-0.2426,-0.0274,0.2152,0.157461,32.053,-422.958848,-422.950131,-422.949186,-422.993368,9
60934,CC(C=O)C1C2CN1C2,3.9145,80.17,-0.2342,-0.0192,0.2151,0.170525,32.251,-403.071824,-403.063118,-403.062174,-403.106281,9
60935,CC(C=O)N1C2CC1C2,2.9726,80.77,-0.2291,-0.0207,0.2084,0.169601,32.681,-403.076226,-403.067492,-403.066548,-403.110563,9
60936,CN(C=O)C1C2CC1C2,3.8529,80.87,-0.2397,0.0306,0.2703,0.171917,31.629,-403.118177,-403.109734,-403.10879,-403.15189,9
60937,CN(C=O)C1C2CC1O2,2.0913,73.32,-0.2436,0.0209,0.2645,0.147074,30.689,-439.027833,-439.019461,-439.018517,-439.061524,9
60938,OC(C=O)C1C2CC1C2,2.4426,77.13,-0.268,-0.0363,0.2317,0.159196,31.092,-422.97578,-422.96765,-422.966706,-423.009143,9
60939,OC(C=O)C1C2CC1O2,2.2577,69.63,-0.246,-0.0446,0.2014,0.134382,30.149,-458.885779,-458.877714,-458.87677,-458.919236,9
60940,OC(C=O)C1C2CN1C2,2.3211,73.35,-0.2405,-0.0388,0.2017,0.147599,30.292,-438.999891,-438.991865,-438.990921,-439.033297,9
60941,CC(C=O)C1C2CCC12,2.7257,82.74,-0.2404,-0.0169,0.2235,0.181764,33.949,-387.070656,-387.061509,-387.060565,-387.105478,9
60942,CC(C=O)C1C2CCN12,3.1197,78.82,-0.2321,-0.0244,0.2077,0.170222,33.089,-403.107158,-403.098178,-403.097234,-403.141542,9
60943,CC(C=O)C1C2COC12,3.184,75.62,-0.2446,-0.0179,0.2267,0.157601,32.268,-422.987145,-422.97828,-422.977336,-423.021603,9
60944,CC(C=O)N1C2CCC12,2.8493,79.48,-0.2457,-0.0218,0.2239,0.169407,33.277,-403.108018,-403.098985,-403.098041,-403.142719,9
60945,CN(C=O)C1C2CCC12,3.9554,79.67,-0.2364,0.0276,0.2641,0.171565,32.497,-403.139681,-403.130963,-403.130019,-403.173302,9
60946,CN(C=O)C1C2COC12,4.0934,72.61,-0.2376,0.0256,0.2632,0.147385,30.897,-439.052939,-439.044464,-439.043519,-439.08654,9
60947,OC(C=O)C1C2CCC12,2.6849,76.32,-0.2549,-0.0337,0.2212,0.158692,32.064,-422.99804,-422.989521,-422.988577,-423.031878,9
60948,OC(C=O)C1C2CCN12,2.2626,72.29,-0.2388,-0.0413,0.1976,0.146978,31.255,-439.033155,-439.024773,-439.023829,-439.066806,9
60949,OC(C=O)C1C2COC12,2.2747,69.1,-0.2442,-0.0359,0.2082,0.134588,30.457,-458.913401,-458.90512,-458.904176,-458.947212,9
60950,CC(C=O)C1CC(=N)O1,3.8287,73.48,-0.2581,-0.0381,0.22,0.145653,32.807,-439.096303,-439.087122,-439.086178,-439.131119,9
60951,CC(C=O)C1CC(=O)C1,3.3147,77.02,-0.248,-0.0318,0.2162,0.155916,34.237,-423.046949,-423.03734,-423.036396,-423.082804,9
60952,CC(C=O)C1CC(=O)N1,5.0598,72.72,-0.253,-0.0354,0.2175,0.145715,33.243,-439.117403,-439.108134,-439.10719,-439.152195,9
60953,CC(C=O)C1CC(=O)O1,4.5567,68.42,-0.2661,-0.0435,0.2226,0.133672,31.773,-459.001263,-458.992278,-458.991334,-459.035844,9
60954,CC(C=O)N1CC(=O)C1,2.0982,74.36,-0.247,-0.0357,0.2112,0.144241,33.155,-439.079225,-439.069892,-439.068948,-439.114312,9
60955,CN(C=O)C1CC(=O)C1,2.9285,74.29,-0.2422,-0.0344,0.2078,0.145673,32.919,-439.108969,-439.099674,-439.09873,-439.144665,9
60956,OC(C=O)C1CC(=N)O1,0.6835,67.66,-0.2727,-0.0517,0.221,0.12265,30.895,-475.024504,-475.015933,-475.014989,-475.058623,9
60957,OC(C=O)C1CC(=O)C1,3.3064,69.87,-0.2455,-0.0499,0.1956,0.133287,32.022,-458.976848,-458.968075,-458.967131,-459.011086,9
60958,OC(C=O)C1CC(=O)N1,2.0564,67.14,-0.2601,-0.0534,0.2067,0.122566,31.445,-475.045994,-475.03725,-475.036306,-475.080262,9
60959,OC(C=O)C1CC(=O)O1,1.6692,62.58,-0.2876,-0.0555,0.2321,0.110639,29.867,-494.929178,-494.920787,-494.919843,-494.963154,9
60960,CC(C=O)C1CC(C)C1,2.8058,87.28,-0.2427,-0.0177,0.2249,0.203625,37.543,-388.30133,-388.291002,-388.290058,-388.337553,9
60961,CC(C=O)C1CC(C)O1,1.8246,78.6,-0.2424,-0.0249,0.2175,0.180091,35.763,-424.228852,-424.218947,-424.218003,-424.264125,9
60962,CC(C=O)C1CC(O)C1,2.26,79.68,-0.2472,-0.0223,0.2249,0.180311,36.239,-424.225863,-424.215899,-424.214955,-424.261655,9
60963,CC(C=O)N1CC(C)C1,2.8776,84.1,-0.2247,-0.0224,0.2024,0.191942,36.485,-404.337042,-404.326934,-404.32599,-404.372724,9
60964,CC(C=O)N1CC(O)C1,1.9336,76.79,-0.2362,-0.0279,0.2083,0.168532,35.132,-440.260285,-440.250539,-440.249595,-440.29569,9
60965,CC1CC(C1)C(O)C=O,2.4594,80.18,-0.2675,-0.0358,0.2317,0.180616,35.624,-424.227807,-424.218133,-424.217189,-424.262855,9
60966,CC1CC(C1)N(C)C=O,3.9729,84.24,-0.2344,0.0288,0.2633,0.193683,36.113,-404.364327,-404.354363,-404.353419,-404.399943,9
60967,CC1CC(O1)C(O)C=O,2.5163,72.95,-0.2532,-0.0379,0.2153,0.156921,33.899,-460.156853,-460.147434,-460.14649,-460.191986,9
60968,CN(C=O)C1CC(O)C1,2.651,77.08,-0.2397,0.0276,0.2673,0.170264,34.81,-440.291385,-440.281833,-440.280889,-440.326278,9
60969,CN1CC(C1)N(C)C=O,4.5297,81.91,-0.2255,0.03,0.2555,0.181929,35.01,-420.398336,-420.388499,-420.387555,-420.434015,9
60970,CN1CC(C1)C(O)C=O,2.2226,77.41,-0.2194,-0.0404,0.179,0.168963,34.518,-440.261831,-440.252281,-440.251337,-440.296877,9
60971,OC(C=O)C1CC(O)C1,4.3244,71.79,-0.2381,-0.0193,0.2187,0.157551,34.072,-460.149703,-460.140598,-460.139654,-460.183754,9
60972,CC(C=O)C1CC1(C)C,2.5852,87.0,-0.2411,-0.0171,0.224,0.202336,39.456,-388.300136,-388.289286,-388.288342,-388.336522,9
60973,CC(C=O)C1CC1(C)O,2.9198,79.9,-0.2422,-0.0181,0.2241,0.178624,38.327,-424.224734,-424.214189,-424.213245,-424.26075,9
60974,CC(C=O)C1NC1(C)C,2.9218,83.56,-0.2458,-0.0209,0.2249,0.190906,38.66,-404.344858,-404.334102,-404.333158,-404.381512,9
60975,CC(C=O)C1OC1(C)C,1.4719,79.89,-0.2486,-0.028,0.2207,0.17801,38.068,-424.229592,-424.218853,-424.217908,-424.266329,9
60976,CC(C=O)N1CC1(C)C,2.5755,83.83,-0.2364,-0.0217,0.2147,0.190019,38.821,-404.337802,-404.327039,-404.326095,-404.374048,9
60977,CC1(C)CC1C(O)C=O,2.3951,80.85,-0.259,-0.0345,0.2245,0.17937,37.492,-424.228816,-424.218633,-424.217689,-424.264122,9
60978,CC1(C)NC1C(O)C=O,2.4948,77.34,-0.2486,-0.0345,0.2141,0.168011,36.679,-440.273952,-440.26389,-440.262946,-440.309271,9
60979,CC1(C)OC1C(O)C=O,1.9599,73.47,-0.2688,-0.0409,0.2278,0.155057,36.071,-460.157868,-460.147848,-460.146904,-460.193216,9
60980,CC1(O)CC1C(O)C=O,3.4102,73.57,-0.2545,-0.0363,0.2182,0.155539,36.404,-460.152612,-460.142704,-460.14176,-460.18766,9
60981,CN(C=O)C1CC1(C)C,3.8928,84.44,-0.2341,0.0288,0.2629,0.192231,37.992,-404.367768,-404.357395,-404.356451,-404.402911,9
60982,CN(C=O)C1CC1(C)O,3.9387,77.16,-0.2353,0.0272,0.2625,0.168541,36.858,-440.291725,-440.281648,-440.280703,-440.326589,9
60983,CC(C=O)C1CC1C#C,3.0534,82.26,-0.243,-0.0193,0.2237,0.155816,35.831,-385.854791,-385.844822,-385.843878,-385.890719,9
60984,CC(C=O)C1CC1C#N,4.3244,77.1,-0.2566,-0.0296,0.227,0.145844,33.539,-401.964108,-401.954646,-401.953702,-401.999174,9
60985,CC(C=O)C1NC1C#C,2.5264,78.97,-0.2486,-0.0222,0.2264,0.14469,34.753,-401.895845,-401.886178,-401.885234,-401.930991,9
60986,CC(C=O)C1NC1C#N,4.512,73.72,-0.2608,-0.0338,0.227,0.134285,32.732,-418.000931,-417.991588,-417.990644,-418.036018,9
60987,CC(C=O)C1OC1C#C,1.3405,75.31,-0.2524,-0.0308,0.2216,0.131712,34.118,-421.774765,-421.765076,-421.764132,-421.810514,9
60988,CC(C=O)C1OC1C#N,4.5789,70.26,-0.2657,-0.0428,0.223,0.121321,32.109,-437.877317,-437.867971,-437.867027,-437.912939,9
60989,CC(C=O)N1CC1C#C,2.8513,79.09,-0.2416,-0.0242,0.2174,0.143674,34.964,-401.889215,-401.879415,-401.878471,-401.924993,9
60990,CC(C=O)N1CC1C#N,4.117,73.99,-0.259,-0.0353,0.2236,0.133383,32.889,-417.993848,-417.98444,-417.983495,-418.029078,9
60991,CN(C=O)C1CC1C#C,3.6471,79.93,-0.236,0.0236,0.2596,0.145866,34.293,-401.921064,-401.911646,-401.910701,-401.955585,9
60992,CN(C=O)C1CC1C#N,5.4676,74.79,-0.2553,0.0079,0.2632,0.135509,32.217,-418.027212,-418.018112,-418.017168,-418.061653,9
60993,OC(C=O)C1CC1C#C,2.1195,75.52,-0.2537,-0.0373,0.2164,0.133013,33.855,-421.783787,-421.774552,-421.773608,-421.818308,9
60994,OC(C=O)C1CC1C#N,3.3369,70.27,-0.2796,-0.0487,0.2309,0.122732,31.709,-437.890446,-437.881573,-437.880629,-437.924853,9
60995,OC(C=O)C1NC1C#C,4.1534,72.91,-0.2411,-0.0276,0.2136,0.121153,33.187,-437.816402,-437.807161,-437.806217,-437.851176,9
60996,OC(C=O)C1NC1C#N,6.2641,67.48,-0.2748,-0.051,0.2237,0.111014,31.005,-453.922559,-453.913767,-453.912823,-453.956837,9
60997,OC(C=O)C1OC1C#C,2.8682,69.16,-0.2605,-0.046,0.2146,0.108494,32.213,-457.697873,-457.688847,-457.687903,-457.732327,9
60998,OC(C=O)C1OC1C#N,3.4293,62.23,-0.2848,-0.056,0.2288,0.098331,30.074,-473.80152,-473.792924,-473.791979,-473.835701,9
60999,CC(C=O)C1CC1C=O,5.2027,77.92,-0.2489,-0.0291,0.2198,0.156049,34.618,-423.033378,-423.023501,-423.022557,-423.06956,9
61000,CC(C=O)C1CN1C=O,4.7218,73.5,-0.2557,-0.0493,0.2064,0.144693,33.438,-439.080887,-439.071225,-439.070281,-439.116433,9
61001,CC(C=O)C1NC1C=O,5.0139,74.22,-0.2549,-0.0335,0.2214,0.144568,33.811,-439.072578,-439.062808,-439.061864,-439.109022,9
61002,CC(C=O)C1OC1C=O,1.5391,69.61,-0.2596,-0.0483,0.2112,0.131938,32.746,-458.955358,-458.945818,-458.944874,-458.991059,9
61003,CC(C=O)N1CC1C=O,2.215,74.32,-0.2414,-0.0382,0.2033,0.144233,33.461,-439.069073,-439.059611,-439.058667,-439.103658,9
61004,CN(C=O)C1CC1C=O,3.3779,75.44,-0.2505,-0.0323,0.2183,0.145919,33.126,-439.100574,-439.09119,-439.090246,-439.135444,9
61005,OC(C=O)C1CC1C=O,3.6417,71.22,-0.2423,-0.0529,0.1894,0.133309,32.495,-458.96243,-458.953342,-458.952398,-458.997121,9
61006,OC(C=O)C1CN1C=O,2.9669,67.49,-0.2639,-0.05,0.2139,0.121667,31.511,-475.011872,-475.002837,-475.001893,-475.046728,9
61007,OC(C=O)C1NC1C=O,4.4221,67.45,-0.2461,-0.0491,0.197,0.121729,31.707,-475.000009,-474.991001,-474.990057,-475.035008,9
61008,OC(C=O)C1OC1C=O,3.107,62.56,-0.2686,-0.0565,0.2121,0.109016,30.677,-494.876357,-494.867572,-494.866628,-494.910961,9
61009,CC(C=O)C1CC2CC12,2.807,82.62,-0.2413,-0.0177,0.2236,0.181444,34.113,-387.071401,-387.062218,-387.061274,-387.106133,9
61010,CC(C=O)C1CC2CN12,3.6244,78.89,-0.2376,-0.0197,0.2179,0.16985,33.272,-403.108916,-403.099872,-403.098928,-403.143401,9
61011,CC(C=O)C1CC2NC12,3.6258,79.31,-0.2374,-0.015,0.2224,0.17006,33.257,-403.112063,-403.103067,-403.102122,-403.146405,9
61012,CC(C=O)C1CC2OC12,2.9925,75.33,-0.2472,-0.0211,0.2261,0.157241,32.505,-422.995425,-422.986531,-422.985587,-423.029707,9
61013,CC(C=O)C1CN2CC12,2.1939,79.03,-0.2363,-0.0252,0.2111,0.169935,33.136,-403.107888,-403.098847,-403.097902,-403.142601,9
61014,CC(C=O)C1OC2CC12,1.9098,75.63,-0.242,-0.0276,0.2145,0.157233,32.656,-422.988875,-422.979961,-422.979017,-423.023471,9
61015,CC(C=O)N1CC2CC12,2.8222,79.74,-0.2212,-0.0228,0.1983,0.169389,33.361,-403.105279,-403.096287,-403.095343,-403.139618,9
61016,CN(C=O)C1CC2CC12,4.0323,80.81,-0.2376,0.0326,0.2702,0.171634,32.591,-403.139223,-403.130574,-403.12963,-403.17288,9
61017,CN(C=O)C1CC2NC12,5.4144,76.89,-0.2255,0.0367,0.2622,0.159851,32.0,-419.175644,-419.166909,-419.165965,-419.210148,9
61018,CN(C=O)C1CC2OC12,5.0605,73.25,-0.2392,0.0324,0.2717,0.146874,31.278,-439.06005,-439.051428,-439.050484,-439.094085,9
61019,CN(C=O)C1CN2CC12,2.3532,77.05,-0.2432,0.0242,0.2673,0.160085,31.614,-419.175133,-419.166633,-419.165689,-419.208667,9
61020,OC(C=O)C1CC2CC12,2.5972,76.0,-0.2546,-0.0352,0.2194,0.158492,32.224,-422.999721,-422.991187,-422.990243,-423.033423,9
61021,OC(C=O)C1CC2CN12,2.3932,72.11,-0.2431,-0.0386,0.2045,0.146912,31.356,-439.036456,-439.02806,-439.027116,-439.070025,9
61022,OC(C=O)C1CC2NC12,3.6618,72.75,-0.2356,-0.0326,0.203,0.147006,31.49,-439.039122,-439.030697,-439.029753,-439.072775,9
61023,OC(C=O)C1CC2OC12,2.563,68.72,-0.2581,-0.0388,0.2193,0.134152,30.743,-458.922495,-458.914163,-458.913219,-458.956104,9
61024,OC(C=O)C1CN2CC12,1.7242,72.34,-0.2411,-0.043,0.1981,0.146915,31.259,-439.035665,-439.027252,-439.026308,-439.069412,9
61025,OC(C=O)C1OC2CC12,2.9184,68.87,-0.2436,-0.0385,0.2051,0.134315,30.537,-458.916299,-458.908169,-458.907225,-458.949433,9
61026,CC(C=O)C1CC=CC1,2.6559,83.89,-0.2423,-0.019,0.2233,0.181836,34.249,-387.116252,-387.10692,-387.105975,-387.151225,9
61027,CC(C=O)C1CN=CO1,3.2586,71.44,-0.2482,-0.0333,0.2149,0.146989,31.418,-439.108269,-439.099332,-439.098388,-439.143274,9
61028,CN(C=O)C1CC=CC1,4.0369,81.05,-0.2341,0.0138,0.2479,0.171569,32.858,-403.180948,-403.171931,-403.170987,-403.215802,9
61029,OC(C=O)C1CC=CC1,2.2441,77.14,-0.2447,-0.0378,0.2069,0.158741,32.371,-423.045125,-423.036406,-423.035462,-423.079192,9
61030,OC(C=O)C1CN=CO1,1.3129,65.67,-0.2585,-0.0474,0.2111,0.123946,29.527,-475.037791,-475.029513,-475.028568,-475.071673,9
61031,CC(C=O)C1CCC1=O,3.9854,76.57,-0.2447,-0.0313,0.2134,0.156549,33.912,-423.048115,-423.038599,-423.037655,-423.083266,9
61032,CC(C=O)C1CNC1=O,5.009,72.99,-0.245,-0.022,0.223,0.146039,33.105,-439.117966,-439.108548,-439.107604,-439.152978,9
61033,CC(C=O)C1COC1=N,3.3705,73.36,-0.2495,-0.0245,0.225,0.146089,32.579,-439.093488,-439.084291,-439.083347,-439.128256,9
61034,CC(C=O)C1COC1=O,3.8331,68.42,-0.259,-0.0335,0.2254,0.134067,31.542,-458.997347,-458.988301,-458.987357,-459.032065,9
61035,CC(C=O)C1NCC1=O,3.7853,73.26,-0.2473,-0.0394,0.2079,0.145221,33.155,-439.085634,-439.076269,-439.075325,-439.120629,9
61036,CC(C=O)C1OCC1=O,3.2016,70.23,-0.2556,-0.0453,0.2103,0.132458,32.315,-458.962879,-458.953562,-458.952618,-458.998192,9
61037,CC(C=O)N1CCC1=O,5.1882,74.58,-0.2494,-0.0252,0.2242,0.145778,32.698,-439.116451,-439.107109,-439.106165,-439.151801,9
61038,CN(C=O)C1CCC1=O,4.3376,75.43,-0.2392,-0.0371,0.2021,0.146292,32.597,-439.113579,-439.104417,-439.103473,-439.148284,9
61039,CN(C=O)C1CNC1=O,5.6935,71.29,-0.2491,0.0104,0.2596,0.135615,31.859,-455.180007,-455.170862,-455.169918,-455.214949,9
61040,CN(C=O)C1COC1=N,4.2949,71.6,-0.2514,0.001,0.2524,0.135506,31.402,-455.154412,-455.145425,-455.144481,-455.189452,9
61041,CN(C=O)C1COC1=O,4.9004,66.85,-0.2618,-0.0156,0.2462,0.123481,30.376,-475.05818,-475.049354,-475.048409,-475.093007,9
61042,OC(C=O)C1CCC1=O,2.5056,69.8,-0.2536,-0.0415,0.2121,0.133457,32.058,-458.975836,-458.966912,-458.965967,-459.010332,9
61043,OC(C=O)C1CNC1=O,3.3602,66.2,-0.2597,-0.0408,0.219,0.123139,31.146,-475.046308,-475.03755,-475.036606,-475.080502,9
61044,OC(C=O)C1COC1=N,1.69,66.54,-0.2739,-0.0437,0.2302,0.123181,30.618,-475.021959,-475.013414,-475.01247,-475.055934,9
61045,OC(C=O)C1COC1=O,2.0033,61.69,-0.2819,-0.0527,0.2292,0.111095,29.62,-494.925107,-494.916699,-494.915755,-494.959054,9
61046,OC(C=O)C1NCC1=O,3.3862,67.15,-0.2502,-0.0474,0.2029,0.12183,31.444,-475.012319,-475.003426,-475.002481,-475.046885,9
61047,OC(C=O)C1OCC1=O,1.7855,63.52,-0.2645,-0.0544,0.2101,0.109468,30.218,-494.892737,-494.884168,-494.883224,-494.926755,9
61048,CC(C=O)C1CCC1C,2.5839,86.18,-0.245,-0.0203,0.2247,0.204188,37.308,-388.298129,-388.288033,-388.287089,-388.333389,9
61049,CC(C=O)C1CCC1O,3.8245,79.26,-0.2377,-0.0117,0.2261,0.180485,36.105,-424.224815,-424.214874,-424.21393,-424.260093,9
61050,CC(C=O)C1COC1C,2.4167,78.7,-0.2487,-0.0291,0.2196,0.18014,35.715,-424.220402,-424.210387,-424.209443,-424.256152,9
61051,CC(C=O)C1OCC1C,1.4422,79.1,-0.2455,-0.0298,0.2157,0.180313,35.625,-424.221077,-424.211084,-424.210139,-424.256869,9
61052,CC(C=O)C1OCC1O,4.299,72.26,-0.2418,-0.0193,0.2225,0.156488,34.517,-460.146113,-460.136246,-460.135302,-460.181898,9
61053,CC1CCC1C(O)C=O,2.2985,79.67,-0.2659,-0.035,0.2308,0.180978,35.492,-424.226374,-424.216796,-424.215851,-424.261099,9
61054,CC1CCC1N(C)C=O,3.8539,84.09,-0.2346,0.0307,0.2653,0.194124,35.903,-404.364265,-404.354491,-404.353547,-404.399355,9
61055,CC1COC1C(O)C=O,2.3739,72.3,-0.2542,-0.0378,0.2164,0.157173,33.768,-460.150065,-460.140604,-460.139659,-460.185382,9
61056,CC1OCC1C(O)C=O,0.9824,72.5,-0.2512,-0.0444,0.2068,0.156998,33.819,-460.148982,-460.139541,-460.138597,-460.184088,9
61057,CC1OCC1N(C)C=O,2.5788,76.73,-0.243,0.0244,0.2674,0.169962,34.342,-440.286394,-440.276748,-440.275803,-440.321578,9
61058,CN(C=O)C1CCC1O,5.1083,77.73,-0.232,0.0345,0.2665,0.17041,34.769,-440.290141,-440.280573,-440.279629,-440.324955,9
61059,OC(C=O)C1CCC1O,1.7618,72.06,-0.2557,-0.0429,0.2128,0.158189,33.526,-460.158388,-460.149452,-460.148508,-460.192314,9
61060,OC(C=O)C1OCC1O,1.5864,65.13,-0.258,-0.0455,0.2125,0.134412,31.64,-496.079986,-496.071342,-496.070398,-496.113736,9
61061,CC(C=O)C1CCC=C1,2.8764,85.0,-0.2414,-0.0198,0.2217,0.181927,34.248,-387.116239,-387.106913,-387.105969,-387.151156,9
61062,CC(C=O)C1COC=N1,2.0118,71.67,-0.2441,-0.0291,0.215,0.147232,31.373,-439.107822,-439.098936,-439.097992,-439.142423,9
61063,CC(C=O)C1OCC=C1,1.9687,78.42,-0.2363,-0.0264,0.2099,0.157542,32.804,-423.037619,-423.028419,-423.027475,-423.072944,9
61064,CN(C=O)C1CCC=C1,4.1562,82.72,-0.2317,0.0069,0.2386,0.171578,32.914,-403.183549,-403.17446,-403.173516,-403.218326,9
61065,OC(C=O)C1CCC=C1,2.4146,77.95,-0.2455,-0.0369,0.2086,0.15892,32.349,-423.044948,-423.036232,-423.035288,-423.079047,9
61066,OC(C=O)C1COC=N1,1.7044,65.78,-0.2574,-0.0401,0.2173,0.124151,29.46,-475.038189,-475.029872,-475.028928,-475.072254,9
61067,OC(C=O)C1OCC=C1,2.2559,69.74,-0.2413,-0.0367,0.2046,0.13467,30.756,-458.966591,-458.958109,-458.957165,-459.000448,9
61068,CC(C=O)C1CCCC1,2.8078,86.02,-0.243,-0.0166,0.2264,0.205703,35.874,-388.32343,-388.313563,-388.312619,-388.359388,9
61069,CC(C=O)C1CCCO1,2.1065,78.34,-0.2403,-0.0209,0.2194,0.181717,34.285,-424.247824,-424.238204,-424.23726,-424.283678,9
61070,CC(C=O)C1CCOC1,3.1478,78.81,-0.2493,-0.0243,0.225,0.181843,34.186,-424.241522,-424.231833,-424.230889,-424.27781,9
61071,CC(C=O)C1COCO1,2.8316,71.29,-0.2439,-0.0225,0.2214,0.158192,32.34,-460.168975,-460.159781,-460.158836,-460.204095,9
61072,CC(C=O)C1OCCO1,3.6894,72.74,-0.2459,-0.0194,0.2265,0.157626,32.685,-460.172241,-460.16277,-460.161826,-460.208219,9
61073,CN(C=O)C1CCCC1,4.0556,83.14,-0.233,0.0293,0.2623,0.195625,34.472,-404.387748,-404.378238,-404.377294,-404.423544,9
61074,CN(C=O)C1CCOC1,4.602,75.88,-0.2351,0.0267,0.2618,0.171866,32.647,-440.306738,-440.297569,-440.296625,-440.342,9
61075,OC(C=O)C1CCCC1,2.1159,78.69,-0.2701,-0.0362,0.234,0.182975,33.673,-424.253567,-424.244542,-424.243597,-424.288224,9
61076,OC(C=O)C1CCCO1,2.8099,72.22,-0.253,-0.0337,0.2193,0.158853,32.288,-460.177239,-460.168373,-460.167429,-460.211743,9
61077,OC(C=O)C1CCOC1,1.6924,71.9,-0.2556,-0.0407,0.215,0.159037,32.127,-460.170022,-460.161104,-460.16016,-460.205005,9
61078,OC(C=O)C1COCO1,1.7665,65.16,-0.2643,-0.0397,0.2246,0.135139,30.492,-496.099257,-496.090708,-496.089763,-496.133341,9
61079,OC(C=O)C1OCCO1,1.6734,65.29,-0.2505,-0.0383,0.2123,0.134982,30.52,-496.099656,-496.091097,-496.090153,-496.133672,9
61080,CC(C=O)N=C(N)C#N,3.4323,75.79,-0.2541,-0.0608,0.1933,0.122323,33.848,-434.088914,-434.0794,-434.078456,-434.123328,9
61081,CC(C=O)N=C(N)C=O,2.2133,75.78,-0.2455,-0.0716,0.1739,0.132535,35.032,-455.168244,-455.158115,-455.157171,-455.204517,9
61082,CC(C=O)N=C1CCO1,5.0226,76.43,-0.2416,-0.0155,0.2261,0.145402,32.636,-439.089419,-439.079968,-439.079024,-439.12561,9
61083,CN(C=NC1CC1)C=O,2.7072,88.04,-0.2331,-0.0125,0.2206,0.158388,33.808,-419.223899,-419.214422,-419.213478,-419.258897,9
61084,CN(C=NCC#C)C=O,2.4581,81.53,-0.2501,-0.0146,0.2355,0.133616,34.262,-417.998572,-417.988717,-417.987773,-418.034062,9
61085,CN(C=NCC#N)C=O,2.9612,76.78,-0.2658,-0.0294,0.2364,0.123307,32.224,-434.105324,-434.095825,-434.094881,-434.140635,9
61086,CC(C=O)N=CNC=O,2.9568,77.35,-0.2478,-0.0353,0.2125,0.133468,33.491,-455.181141,-455.171408,-455.170464,-455.217034,9
61087,CC(C=O)N=COC=O,2.8341,70.64,-0.2626,-0.0433,0.2193,0.120213,32.766,-475.04717,-475.037383,-475.036438,-475.08336,9
61088,CN(C=NCC=O)C=O,1.3255,78.52,-0.2485,-0.033,0.2155,0.133186,33.218,-455.177129,-455.167215,-455.166271,-455.213527,9
61089,CC(N=C1CCO1)C#C,2.5193,80.1,-0.245,0.0197,0.2648,0.145791,33.728,-401.904912,-401.895606,-401.894662,-401.939516,9
61090,CC(N=C1CCO1)C#N,4.6507,75.14,-0.2694,0.0031,0.2725,0.135588,31.602,-418.014106,-418.005181,-418.004237,-418.04846,9
61091,CC(N=CNC=O)C#C,2.0861,81.78,-0.255,-0.0223,0.2328,0.133631,34.609,-418.003246,-417.993446,-417.992502,-418.038676,9
61092,CC(N=CNC=O)C#N,5.2978,76.92,-0.2715,-0.0364,0.2352,0.123258,32.615,-434.109927,-434.10045,-434.099506,-434.145257,9
61093,CC(N=COC=O)C#C,3.8136,75.59,-0.2737,-0.0301,0.2436,0.120421,33.839,-437.870033,-437.860196,-437.859252,-437.905804,9
61094,CC(N=COC=O)C#N,3.2262,70.72,-0.2896,-0.0448,0.2448,0.110047,31.859,-453.975911,-453.966404,-453.965459,-454.011489,9
61095,CC(CC#C)(C#C)C#C,0.3484,85.65,-0.2587,0.0244,0.2831,0.130536,38.061,-347.44767,-347.437427,-347.436482,-347.482349,9
61096,CC(CC#C)(C#C)C#N,3.7753,80.62,-0.2775,0.0048,0.2823,0.120282,35.913,-363.554175,-363.544286,-363.543342,-363.588718,9
61097,CC(CC#C)(C#N)C#N,4.3136,75.27,-0.2939,-0.0171,0.2768,0.10984,33.946,-379.657196,-379.647622,-379.646678,-379.691603,9
61098,CC(CC#N)(C#C)C#C,3.4935,80.47,-0.2774,0.0083,0.2858,0.120298,35.909,-363.554936,-363.545066,-363.544122,-363.589477,9
61099,CC(CC#N)(C#C)C#N,5.5734,75.44,-0.3036,-0.0118,0.2918,0.10991,33.885,-379.658823,-379.649276,-379.648331,-379.693242,9
61100,CC(CC#N)(C#N)C#N,3.1603,70.2,-0.3495,-0.0343,0.3151,0.099416,31.971,-395.759801,-395.750565,-395.74962,-395.794074,9
61101,NC(CC#C)(C#C)C#N,4.2998,77.5,-0.2676,-0.0021,0.2656,0.10906,35.593,-379.593345,-379.583479,-379.582535,-379.627967,9
61102,C#CCC(C#N)(C#N)N,3.7568,72.22,-0.2854,-0.0235,0.2619,0.098551,33.674,-395.695993,-395.686457,-395.685513,-395.730443,9
61103,C#CC(CC#N)(C#C)N,3.1408,77.03,-0.2676,0.0016,0.2693,0.109155,35.466,-379.595367,-379.585634,-379.584689,-379.62977,9
61104,NC(CC#N)(C#C)C#N,6.6505,72.4,-0.2862,-0.018,0.2682,0.09875,33.542,-395.698317,-395.688818,-395.687874,-395.732738,9
61105,C(C#N)C(C#N)(C#N)N,3.7198,67.24,-0.3138,-0.0402,0.2736,0.088189,31.675,-411.798864,-411.789692,-411.788747,-411.8331,9
61106,C#CCC(C#C)(C#C)O,1.6415,78.81,-0.2618,0.0037,0.2655,0.10645,36.924,-383.36644,-383.356342,-383.355398,-383.401139,9
61107,OC(CC#C)(C#C)C#N,4.7462,73.92,-0.2766,-0.0179,0.2587,0.09591,34.963,-399.470832,-399.460953,-399.460009,-399.505627,9
61108,C#CCC(C#N)(C#N)O,4.7755,68.63,-0.308,-0.0373,0.2707,0.085934,32.548,-415.575089,-415.565879,-415.564935,-415.609183,9
61109,C#CC(CC#N)(C#C)O,4.8326,73.76,-0.2856,-0.0115,0.2741,0.096215,34.773,-399.47347,-399.463751,-399.462807,-399.508008,9
61110,OC(CC#N)(C#C)C#N,6.0749,68.83,-0.3144,-0.0319,0.2825,0.085971,32.683,-415.577899,-415.568582,-415.567638,-415.612201,9
61111,C(C#N)C(C#N)(C#N)O,3.9516,63.72,-0.3486,-0.0576,0.291,0.075049,30.991,-431.673117,-431.664012,-431.663067,-431.707386,9
61112,CC(CC#C)(C=O)C#C,2.5179,80.68,-0.2494,-0.028,0.2214,0.130485,36.889,-384.627975,-384.617711,-384.616767,-384.663273,9
61113,CC(CC#C)(C=O)C#N,2.8684,74.96,-0.2753,-0.0567,0.2186,0.120235,34.785,-400.736273,-400.726366,-400.725422,-400.771437,9
61114,CC(CC#N)(C=O)C#C,5.0449,75.74,-0.269,-0.0484,0.2206,0.120342,34.745,-400.737593,-400.727756,-400.726811,-400.772459,9
61115,CC(CC#N)(C=O)C#N,3.9437,70.1,-0.2977,-0.0714,0.2263,0.109896,32.757,-416.841349,-416.831798,-416.830853,-416.876367,9
61116,OC(CC#C)(C=O)C#C,2.9096,73.86,-0.257,-0.043,0.214,0.106382,35.89,-420.55169,-420.541535,-420.54059,-420.586945,9
61117,OC(CC#C)(C=O)C#N,3.1955,68.51,-0.2803,-0.077,0.2034,0.09665,33.177,-436.657647,-436.648223,-436.647279,-436.692243,9
61118,OC(CC#N)(C=O)C#C,5.7917,68.86,-0.2746,-0.0583,0.2163,0.096166,33.758,-436.658574,-436.648831,-436.647887,-436.693591,9
61119,OC(CC#N)(C=O)C#N,5.2764,63.58,-0.3196,-0.0925,0.2272,0.086265,31.173,-452.761177,-452.752102,-452.751158,-452.79563,9
61120,CC(CC#C)(C=O)C=O,1.4111,75.11,-0.2611,-0.0658,0.1953,0.130513,35.653,-421.810481,-421.800214,-421.79927,-421.846563,9
61121,CC(CC#N)(C=O)C=O,2.3088,70.12,-0.2753,-0.0784,0.197,0.120108,33.657,-437.916812,-437.906877,-437.905933,-437.952718,9
61122,C#CCC(C=O)(C=O)O,0.769,68.52,-0.2636,-0.0734,0.1903,0.107208,33.961,-457.737267,-457.727607,-457.726662,-457.772228,9
61123,C(C#N)C(C=O)(C=O)O,3.7616,63.53,-0.2814,-0.0907,0.1907,0.0969,31.886,-473.842915,-473.833634,-473.832689,-473.877706,9
61124,C#CCN=C(CC#N)N,2.5477,76.92,-0.2543,0.0042,0.2585,0.122656,34.344,-396.911384,-396.90177,-396.900826,-396.946723,9
61125,C(C#N)C(=NCC#N)N,3.911,72.17,-0.2701,-0.0101,0.26,0.112163,32.437,-413.018234,-413.008892,-413.007948,-413.053661,9
61126,CC(CC#C)C#CC#C,0.5649,98.61,-0.2444,-0.0149,0.2295,0.132048,36.777,-347.472758,-347.462595,-347.46165,-347.508213,9
61127,CC(CC#C)C#CC#N,4.8437,90.89,-0.2782,-0.0419,0.2362,0.12197,34.406,-363.573084,-363.563325,-363.56238,-363.608406,9
61128,CC(CC#N)C#CC#C,3.1539,92.68,-0.2566,-0.0272,0.2294,0.121827,34.639,-363.580055,-363.570272,-363.569328,-363.615338,9
61129,CC(CC#N)C#CC#N,1.3913,84.97,-0.3001,-0.0549,0.2452,0.111661,32.363,-379.678901,-379.669499,-379.668555,-379.714057,9
61130,NC(CC#N)C#CC#C,3.0109,88.96,-0.2574,-0.0315,0.2259,0.110891,34.16,-379.621093,-379.611467,-379.610522,-379.656205,9
61131,NC(CC#N)C#CC#N,1.6592,81.18,-0.2818,-0.0589,0.2229,0.100666,31.941,-395.71934,-395.710078,-395.709134,-395.754332,9
61132,OC(CC#C)C#CC#C,1.4561,91.17,-0.2523,-0.0294,0.2229,0.108196,35.637,-383.392296,-383.382313,-383.381369,-383.427698,9
61133,OC(CC#C)C#CC#N,3.7349,83.52,-0.2789,-0.0561,0.2228,0.098096,33.262,-399.490963,-399.481396,-399.480452,-399.526211,9
61134,OC(CC#N)C#CC#C,4.8302,85.4,-0.2669,-0.0425,0.2244,0.097972,33.498,-399.499227,-399.489635,-399.48869,-399.534438,9
61135,OC(CC#N)C#CC#N,0.9287,77.76,-0.3088,-0.0699,0.2389,0.087826,31.186,-415.596187,-415.587009,-415.586065,-415.631218,9
61136,CC(CC#C)C#CC=O,3.3768,87.63,-0.2666,-0.0624,0.2042,0.131963,35.495,-384.638605,-384.628194,-384.62725,-384.675883,9
61137,CC(CC#N)C#CC=O,2.347,81.84,-0.2771,-0.0734,0.2038,0.121696,33.43,-400.745348,-400.73531,-400.734366,-400.782325,9
61138,OC(CC#C)C#CC=O,2.3748,80.54,-0.2719,-0.0714,0.2005,0.108161,34.337,-420.557501,-420.547314,-420.54637,-420.594295,9
61139,OC(CC#N)C#CC=O,2.9147,74.76,-0.2863,-0.0837,0.2026,0.097905,32.254,-436.663623,-436.653823,-436.652879,-436.700238,9
61140,CC(CC#C)C(=O)C#C,2.6621,81.62,-0.2612,-0.0626,0.1986,0.131408,36.183,-384.638874,-384.628722,-384.627777,-384.674567,9
61141,CC(CC#C)C(=O)C#N,3.0879,76.13,-0.2778,-0.0909,0.1869,0.120812,34.359,-400.738782,-400.728927,-400.727983,-400.774306,9
61142,CC(CC#N)C(=O)C#C,3.9712,76.44,-0.2817,-0.0754,0.2063,0.121175,34.049,-400.747072,-400.737294,-400.736349,-400.782609,9
61143,CC(CC#N)C(=O)C#N,0.9312,70.97,-0.3132,-0.1047,0.2085,0.110515,32.292,-416.84519,-416.835695,-416.834751,-416.880568,9
61144,CN(CC#C)C(=N)C#N,2.8846,79.05,-0.2466,-0.0452,0.2014,0.122409,34.082,-396.897834,-396.887989,-396.887044,-396.933802,9
61145,CN(CC#C)C(=O)C#C,3.4859,80.19,-0.2537,-0.0304,0.2233,0.120703,34.976,-400.696613,-400.686656,-400.685712,-400.732155,9
61146,CN(CC#C)C(=O)C#N,4.834,74.54,-0.2777,-0.0549,0.2228,0.110275,33.077,-416.798443,-416.788812,-416.787868,-416.833816,9
61147,CN(CC#N)C(=N)C#N,3.3429,73.79,-0.2658,-0.0604,0.2054,0.1121,32.019,-413.003185,-412.993731,-412.992787,-413.038775,9
61148,CN(CC#N)C(=O)C#C,4.4788,75.06,-0.2723,-0.0455,0.2268,0.110365,32.901,-416.802501,-416.792925,-416.79198,-416.837803,9
61149,CN(CC#N)C(=O)C#N,3.8287,69.5,-0.2973,-0.0711,0.2263,0.099877,31.07,-432.902238,-432.892973,-432.892029,-432.937373,9
61150,OC(CC#C)C(=O)C#C,3.149,75.55,-0.2606,-0.0805,0.1801,0.107973,34.512,-420.563804,-420.554122,-420.553177,-420.599004,9
61151,OC(CC#C)C(=O)C#N,1.2686,70.49,-0.2751,-0.1095,0.1656,0.097123,32.919,-436.660646,-436.651148,-436.650204,-436.695863,9
61152,OC(CC#N)C(=O)C#C,5.2405,70.26,-0.2941,-0.0943,0.1998,0.097741,32.361,-436.670932,-436.661637,-436.660693,-436.705959,9
61153,OC(CC#N)C(=O)C#N,2.5043,65.1,-0.3154,-0.1242,0.1911,0.086829,30.838,-452.765906,-452.756779,-452.755835,-452.800944,9
61154,CC(CC#C)C(=O)C=O,0.6038,75.35,-0.253,-0.1002,0.1528,0.131516,35.13,-421.814034,-421.803948,-421.803004,-421.849856,9
61155,CC(CC#N)C(=O)C=O,3.0268,70.16,-0.2685,-0.1128,0.1557,0.121239,33.051,-437.921616,-437.911888,-437.910943,-437.957306,9
61156,CN(CC#C)C(=N)C=O,3.3459,77.59,-0.2395,-0.0719,0.1677,0.133291,34.605,-417.966665,-417.956772,-417.955828,-418.002215,9
61157,CN(CC#C)C(=O)C=O,2.308,73.81,-0.2549,-0.0788,0.1762,0.12094,33.852,-437.871165,-437.861213,-437.860269,-437.907568,9
61158,CN(CC#N)C(=N)C=O,4.8299,72.43,-0.2588,-0.085,0.1738,0.12296,32.566,-434.073312,-434.063785,-434.062841,-434.108649,9
61159,CN(CC#N)C(=O)C=O,3.0366,68.74,-0.2708,-0.0926,0.1782,0.110596,31.814,-453.976444,-453.966884,-453.96594,-454.01249,9
61160,OC(CC#C)C(=O)C=O,1.3352,67.46,-0.2623,-0.1055,0.1569,0.108051,33.614,-457.73674,-457.72703,-457.726086,-457.772262,9
61161,OC(CC#N)C(=O)C=O,4.8085,64.17,-0.289,-0.1313,0.1578,0.097697,31.563,-473.843357,-473.83404,-473.833096,-473.878582,9
61162,CC(C)(C)C(O)CC#C,1.6415,87.85,-0.2555,0.0492,0.3047,0.201108,42.72,-388.263742,-388.252267,-388.251323,-388.299984,9
61163,CC(C)(C)C(O)CC#N,5.0198,82.71,-0.2822,0.0313,0.3134,0.191118,40.434,-404.372266,-404.361326,-404.360381,-404.408021,9
61164,CC(C)(O)C(O)CC#C,1.691,81.05,-0.2579,0.0404,0.2983,0.178555,40.538,-424.201646,-424.190999,-424.190054,-424.236595,9
61165,CC(C)(O)C(O)CC#N,5.9062,75.79,-0.2841,0.0326,0.3167,0.167131,39.531,-440.303478,-440.292612,-440.291668,-440.339215,9
61166,CC(CC#C)C(C)(C)C,0.7977,94.81,-0.2569,0.0555,0.3124,0.225106,43.665,-352.335723,-352.324239,-352.323294,-352.371752,9
61167,CC(CC#C)C(C)(C)O,1.8503,87.69,-0.2583,0.05,0.3083,0.20108,42.747,-388.266764,-388.255351,-388.254407,-388.303025,9
61168,CC(CC#N)C(C)(C)C,4.2271,89.53,-0.3085,0.037,0.3455,0.214831,41.564,-368.445236,-368.434077,-368.433133,-368.48137,9
61169,CC(CC#N)C(C)(C)O,4.1042,82.54,-0.2789,0.0389,0.3178,0.191179,40.425,-404.37823,-404.367336,-404.366392,-404.413813,9
61170,CC(C)(C)N(C)CC#N,4.4655,86.61,-0.2276,0.0289,0.2564,0.203103,40.649,-384.472393,-384.461436,-384.460492,-384.508137,9
61171,CC(C#C)C(O)CC#C,1.8748,83.84,-0.2531,0.0359,0.289,0.154517,39.117,-385.818391,-385.807571,-385.806627,-385.854532,9
61172,CC(C#C)C(O)CC#N,4.7952,78.7,-0.2702,0.0185,0.2887,0.144491,36.833,-401.926006,-401.915678,-401.914734,-401.961805,9
61173,CC(C#C)N(C)CC#N,4.2414,82.5,-0.2362,0.0111,0.2473,0.156345,37.119,-382.02833,-382.018,-382.017056,-382.063747,9
61174,CC(C#N)C(N)CC#N,4.3823,76.77,-0.2705,0.0064,0.2768,0.147186,35.532,-398.154776,-398.144738,-398.143794,-398.190146,9
61175,CC(C#N)C(O)CC#C,4.9496,78.5,-0.274,0.0198,0.2938,0.144347,36.969,-401.926471,-401.916027,-401.915083,-401.962407,9
61176,CC(C#N)C(O)CC#N,5.4802,73.4,-0.306,0.0024,0.3084,0.134173,34.806,-418.032542,-418.022547,-418.021603,-418.06819,9
61177,CC(C#N)N(C)CC#C,4.0013,82.4,-0.2356,0.0124,0.2481,0.156308,37.181,-382.028568,-382.018185,-382.017241,-382.064071,9
61178,CC(C#N)N(C)CC#N,4.7818,77.14,-0.255,-0.0054,0.2496,0.14601,35.132,-398.134472,-398.124446,-398.123502,-398.16983,9
61179,CC(CC#C)C(C)C#C,0.8262,90.81,-0.255,0.0471,0.3021,0.178384,40.153,-349.896702,-349.885856,-349.884911,-349.932531,9
61180,CC(CC#C)C(C)C#N,3.8182,85.42,-0.268,0.03,0.298,0.168165,38.057,-366.005196,-365.994687,-365.993743,-366.040912,9
61181,CC(CC#C)C(N)C#N,2.5008,82.03,-0.264,0.0219,0.2859,0.157611,37.482,-382.04842,-382.038073,-382.037128,-382.083856,9
61182,CC(CC#C)C(O)C#C,1.3621,83.49,-0.2585,0.026,0.2845,0.15487,38.88,-385.820299,-385.809665,-385.808721,-385.855896,9
61183,CC(CC#C)C(O)C#N,2.7359,78.18,-0.272,0.0056,0.2776,0.144613,36.752,-401.926107,-401.915865,-401.914921,-401.96152,9
61184,CC(CC#N)C(C)C#C,4.0566,85.57,-0.2758,0.0309,0.3068,0.168221,37.98,-366.005795,-365.995329,-365.994385,-366.041476,9
61185,CC(CC#N)C(C)C#N,4.794,80.19,-0.3237,0.015,0.3387,0.157913,35.965,-382.112889,-382.102734,-382.10179,-382.148485,9
61186,CC(CC#N)C(N)C#N,3.5426,76.59,-0.2781,0.002,0.28,0.146862,35.644,-398.151592,-398.141523,-398.140579,-398.187004,9
61187,CC(CC#N)C(O)C#C,4.0314,78.29,-0.2811,0.0143,0.2954,0.144669,36.72,-401.929125,-401.918868,-401.917924,-401.964557,9
61188,CC(CC#N)C(O)C#N,2.2463,73.02,-0.3167,-0.0069,0.3098,0.134355,34.655,-418.033336,-418.023462,-418.022518,-418.068585,9
61189,NC(C#N)C(O)CC#C,5.577,75.12,-0.2644,0.015,0.2794,0.133884,36.085,-417.972226,-417.9622,-417.961256,-418.007389,9
61190,NC(C#N)C(O)CC#N,5.1434,70.26,-0.2927,0.0008,0.2935,0.123838,33.918,-434.078832,-434.06911,-434.068165,-434.114135,9
61191,NC(CC#C)C(N)C#N,3.6081,78.65,-0.2479,0.0115,0.2595,0.146305,37.226,-398.088085,-398.07782,-398.076876,-398.123464,9
61192,NC(CC#C)C(O)C#N,3.991,74.83,-0.2743,0.0159,0.2901,0.134569,35.318,-417.976586,-417.966867,-417.965923,-418.011431,9
61193,NC(CC#N)C(N)C#N,4.8245,73.71,-0.2662,0.0035,0.2697,0.136267,35.066,-414.199874,-414.189942,-414.188998,-414.235269,9
61194,NC(CC#N)C(O)C#C,6.2868,75.18,-0.253,0.0107,0.2637,0.133912,36.181,-417.973753,-417.963631,-417.962687,-418.009058,9
61195,NC(CC#N)C(O)C#N,3.2526,70.03,-0.2729,-0.0122,0.2607,0.123219,34.389,-434.076559,-434.066722,-434.065777,-434.111871,9
61196,OC(CC#C)C(O)C#C,1.9863,76.65,-0.2653,0.0282,0.2935,0.131865,36.918,-421.748496,-421.738458,-421.737514,-421.783489,9
61197,OC(CC#C)C(O)C#N,4.7663,71.43,-0.2854,0.0131,0.2985,0.121569,34.79,-437.854937,-437.845274,-437.84433,-437.889763,9
61198,OC(CC#N)C(O)C#C,6.1613,71.79,-0.2798,0.0077,0.2876,0.121282,35.138,-437.853598,-437.843733,-437.842789,-437.88873,9
61199,OC(CC#N)C(O)C#N,2.5714,66.3,-0.3164,-0.0037,0.3127,0.110959,33.041,-453.960205,-453.950755,-453.949811,-453.995046,9
61200,CC(C=O)C(O)CC#C,3.1423,78.44,-0.2443,-0.0238,0.2205,0.154439,37.987,-422.996873,-422.985991,-422.985047,-423.033931,9
61201,CC(C=O)C(O)CC#N,4.0371,73.33,-0.2578,-0.0364,0.2214,0.144232,35.827,-439.103983,-439.093517,-439.092573,-439.140885,9
61202,CC(C=O)N(C)CC#C,2.2389,82.17,-0.2271,-0.0281,0.199,0.16652,38.013,-403.10245,-403.091763,-403.090818,-403.138515,9
61203,CC(C=O)N(C)CC#N,2.6944,76.91,-0.2457,-0.0402,0.2055,0.156294,35.935,-419.209239,-419.198924,-419.19798,-419.245133,9
61204,CC(CC#C)C(C)C=O,2.5584,85.53,-0.2503,-0.0249,0.2254,0.178184,39.054,-387.07372,-387.062761,-387.061817,-387.110639,9
61205,CC(CC#C)C(O)C=O,1.7707,78.57,-0.2634,-0.0426,0.2208,0.155218,37.055,-423.00492,-422.994643,-422.993699,-423.040443,9
61206,CC(CC#C)N(C)C=O,3.9313,81.68,-0.2406,0.0322,0.2728,0.168006,37.625,-403.142766,-403.132148,-403.131203,-403.179255,9
61207,CC(CC#N)C(C)C=O,4.4174,80.16,-0.2634,-0.0389,0.2245,0.168046,36.911,-403.181981,-403.171422,-403.170478,-403.218854,9
61208,CC(CC#N)C(O)C=O,3.0542,73.2,-0.2888,-0.0541,0.2347,0.144997,34.928,-439.11323,-439.103329,-439.102385,-439.148586,9
61209,CC(CC#N)N(C)C=O,6.2233,77.09,-0.2545,0.0173,0.2717,0.157652,35.608,-419.249403,-419.239132,-419.238188,-419.285737,9
61210,OC(CC#C)C(O)C=O,1.8658,71.59,-0.2591,-0.0465,0.2126,0.132029,35.306,-458.931376,-458.921554,-458.92061,-458.966571,9
61211,OC(CC#N)C(O)C=O,4.351,66.38,-0.2909,-0.0585,0.2324,0.12187,33.114,-475.039132,-475.029727,-475.028783,-475.074084,9
61212,CC(CC#C)C1(C)CC1,0.7042,91.67,-0.2538,0.0565,0.3103,0.203318,39.72,-351.116031,-351.105666,-351.104722,-351.151085,9
61213,CC(CC#C)C1(C)CO1,1.8826,84.3,-0.2587,0.0531,0.3118,0.178873,38.325,-387.045524,-387.035149,-387.034205,-387.08101,9
61214,CC(CC#C)C1(O)CC1,1.4061,84.63,-0.2488,0.058,0.3069,0.179314,38.69,-387.043836,-387.033671,-387.032727,-387.078818,9
61215,CC(CC#N)C1(C)CC1,4.1272,86.4,-0.2808,0.0371,0.3178,0.193101,37.599,-367.225396,-367.215386,-367.214442,-367.260357,9
61216,CC(CC#N)C1(C)CN1,3.15,82.74,-0.2547,0.0322,0.2869,0.181615,36.836,-383.269662,-383.259647,-383.258703,-383.304747,9
61217,CC(CC#N)C1(C)CO1,4.4194,79.12,-0.2773,0.0333,0.3106,0.168633,36.211,-403.154421,-403.144406,-403.143462,-403.189789,9
61218,CC(CC#N)C1(O)CC1,5.2614,79.37,-0.2558,0.0397,0.2955,0.168588,36.932,-403.150665,-403.140561,-403.139617,-403.186033,9
61219,CC1(CC1)C(O)CC#C,1.7871,84.67,-0.2531,0.0503,0.3034,0.179216,38.836,-387.043151,-387.032719,-387.031774,-387.078575,9
61220,CC1(CC1)C(O)CC#N,5.1876,79.61,-0.2807,0.032,0.3127,0.169159,36.611,-403.151708,-403.141737,-403.140793,-403.186806,9
61221,CC1(CN1)C(N)CC#N,6.2832,79.77,-0.2473,0.0423,0.2896,0.171094,36.169,-399.314445,-399.304687,-399.303742,-399.349437,9
61222,CC1(CN1)C(O)CC#C,2.5012,81.24,-0.2448,0.0544,0.2992,0.168164,37.788,-403.08577,-403.075594,-403.074649,-403.121071,9
61223,CC1(CN1)C(O)CC#N,6.0517,76.14,-0.2643,0.0359,0.3002,0.15804,35.58,-419.194883,-419.185139,-419.184195,-419.229899,9
61224,CC1(CO1)C(O)CC#C,2.1116,77.44,-0.2534,0.0536,0.307,0.156029,36.47,-422.971744,-422.961987,-422.961043,-423.006416,9
61225,CC1(CO1)C(O)CC#N,5.2535,72.36,-0.2829,0.0331,0.3161,0.145864,34.277,-439.080152,-439.070803,-439.069859,-439.114603,9
61226,CC1(CC1)N(C)CC#N,4.3122,83.41,-0.2321,0.0277,0.2598,0.180893,36.931,-383.257457,-383.247478,-383.246533,-383.292262,9
61227,OC(CC#C)C1(O)CC1,1.327,78.06,-0.253,0.0447,0.2977,0.155996,37.161,-422.973329,-422.963526,-422.962582,-423.007864,9
61228,OC(CC#N)C1(O)CC1,4.3369,72.66,-0.2705,0.0308,0.3013,0.145369,35.44,-439.078025,-439.068396,-439.067451,-439.112758,9
61229,CC(CC#C)C1CC1C,0.8193,92.05,-0.2545,0.0562,0.3108,0.20328,39.582,-351.118413,-351.107817,-351.106873,-351.154147,9
61230,CC(CC#C)C1CC1O,2.1759,84.99,-0.2498,0.0587,0.3085,0.179704,38.319,-387.041897,-387.031608,-387.030664,-387.077274,9
61231,CC(CC#C)C1CN1C,0.888,88.78,-0.2254,0.0526,0.278,0.191469,38.597,-367.149381,-367.13893,-367.137986,-367.184957,9
61232,CC(CC#C)C1OC1C,1.4827,84.8,-0.257,0.052,0.3091,0.179037,38.039,-387.045736,-387.03528,-387.034335,-387.081701,9
61233,CC(CC#C)N1CC1C,1.1415,88.22,-0.223,0.0532,0.2762,0.19124,38.773,-367.153498,-367.143137,-367.142193,-367.188692,9
61234,CC(CC#N)C1CC1C,4.2187,86.88,-0.281,0.0368,0.3178,0.193108,37.438,-367.227726,-367.217511,-367.216567,-367.263309,9
61235,CC(CC#N)C1CC1O,5.481,79.79,-0.2702,0.0407,0.3109,0.169584,36.136,-403.151775,-403.141886,-403.140942,-403.186937,9
61236,CC(CC#N)C1CN1C,3.2182,83.65,-0.2368,0.0326,0.2694,0.181239,36.485,-383.258146,-383.248059,-383.247114,-383.293618,9
61237,CC(CC#N)C1NC1C,4.8354,83.51,-0.2578,0.0361,0.2939,0.181684,36.631,-383.271347,-383.261198,-383.260254,-383.307117,9
61238,CC(CC#N)C1OC1C,3.5778,79.76,-0.2742,0.0317,0.3059,0.168793,35.933,-403.154136,-403.144035,-403.143091,-403.189995,9
61239,CC(CC#N)N1CC1C,3.6898,83.24,-0.2353,0.0345,0.2697,0.181173,36.577,-383.263672,-383.253725,-383.25278,-383.298593,9
61240,CC1CC1C(O)CC#C,1.8837,85.18,-0.2505,0.0513,0.3018,0.1794,38.538,-387.042313,-387.031789,-387.030845,-387.078203,9
61241,CC1CC1C(O)CC#N,5.3151,80.14,-0.2776,0.0326,0.3102,0.16929,36.356,-403.151138,-403.141039,-403.140095,-403.186774,9
61242,CC1CC1N(C)CC#N,4.1404,84.28,-0.2364,0.0257,0.2621,0.181366,36.354,-383.25719,-383.247244,-383.2463,-383.292256,9
61243,CC1NC1C(N)CC#N,6.425,80.41,-0.2504,0.0408,0.2912,0.170872,36.221,-399.314102,-399.304049,-399.303105,-399.34971,9
61244,CC1NC1C(O)CC#C,2.6146,81.95,-0.245,0.0506,0.2957,0.168003,37.737,-403.08526,-403.074803,-403.073859,-403.121443,9
61245,CC1NC1C(O)CC#N,5.9838,76.96,-0.2635,0.0325,0.2959,0.157942,35.511,-419.193896,-419.183906,-419.182962,-419.229728,9
61246,CC1OC1C(N)CC#N,3.3643,76.57,-0.2582,0.0283,0.2864,0.158034,35.44,-419.198791,-419.188849,-419.187905,-419.234487,9
61247,CC1OC1C(O)CC#C,1.2903,78.11,-0.2576,0.0461,0.3037,0.155308,36.94,-422.968171,-422.957862,-422.956918,-423.004106,9
61248,CC1OC1C(O)CC#N,4.6594,73.15,-0.2784,0.0272,0.3056,0.145123,34.758,-439.076239,-439.06636,-439.065416,-439.111976,9
61249,CN(CC#N)C1CC1O,5.4969,76.56,-0.2166,0.0321,0.2487,0.157842,35.214,-419.1713,-419.161588,-419.160643,-419.206255,9
61250,CN1CC1C(N)CC#N,4.2814,80.43,-0.2413,0.0357,0.277,0.1703,36.097,-399.300464,-399.290452,-399.289508,-399.335906,9
61251,CN1CC1C(O)CC#C,1.1783,82.02,-0.2298,0.0474,0.2771,0.167711,37.458,-403.073083,-403.062783,-403.061839,-403.108684,9
61252,CN1CC1C(O)CC#N,4.1161,77.09,-0.2426,0.028,0.2705,0.15753,35.314,-419.181291,-419.171397,-419.170452,-419.216664,9
61253,OC(CC#C)C1CC1O,2.6536,77.72,-0.2318,0.038,0.2698,0.156711,36.378,-422.966669,-422.956979,-422.956035,-423.001507,9
61254,OC(CC#N)C1CC1O,4.1752,72.75,-0.245,0.0188,0.2638,0.146539,34.225,-439.073889,-439.064629,-439.063685,-439.108464,9
61255,CC(CC#C)C1CCC1,0.7963,92.15,-0.2565,0.057,0.3135,0.204316,37.916,-351.11975,-351.10967,-351.108726,-351.154967,9
61256,CC(CC#C)C1CCO1,2.0043,84.82,-0.2467,0.0573,0.3041,0.180474,36.235,-387.044054,-387.034101,-387.033157,-387.079574,9
61257,CC(CC#C)C1COC1,1.4756,84.2,-0.2465,0.0481,0.2946,0.180529,36.077,-387.037217,-387.027282,-387.026338,-387.072772,9
61258,CC(CC#N)C1CCC1,4.2141,86.93,-0.3005,0.0374,0.3379,0.194172,35.767,-367.229041,-367.219339,-367.218395,-367.264105,9
61259,CC(CC#N)C1CCO1,4.8409,79.63,-0.2597,0.0379,0.2975,0.17034,34.071,-403.153356,-403.143789,-403.142845,-403.188715,9
61260,CC(CC#N)C1COC1,3.0337,79.09,-0.2568,0.0283,0.2852,0.170356,33.948,-403.145553,-403.13599,-403.135046,-403.180966,9
61261,CC(CC#N)N1CCC1,3.761,83.61,-0.2244,0.0338,0.2583,0.182452,34.806,-383.265562,-383.25606,-383.255116,-383.30033,9
61262,CN(CC#C)C1COC1,1.4908,81.41,-0.2198,0.036,0.2558,0.168944,35.119,-403.062798,-403.053025,-403.052081,-403.098478,9
61263,CN(CC#N)C1CCC1,4.2243,84.04,-0.2276,0.0242,0.2518,0.182595,34.822,-383.254409,-383.244877,-383.243933,-383.289489,9
61264,CN(CC#N)C1COC1,2.5291,76.25,-0.2383,0.0155,0.2538,0.158683,33.05,-419.169876,-419.160455,-419.15951,-419.205476,9
61265,OC(CC#C)C1CCC1,1.6352,85.08,-0.255,0.0495,0.3045,0.180782,36.694,-387.043538,-387.033656,-387.032711,-387.078699,9
61266,OC(CC#C)C1CCO1,1.6685,77.68,-0.2451,0.0482,0.2933,0.156741,35.122,-422.96676,-422.956937,-422.955993,-423.002394,9
61267,OC(CC#C)C1COC1,1.9617,77.22,-0.2491,0.0417,0.2908,0.156952,34.854,-422.960436,-422.950693,-422.949749,-422.995938,9
61268,OC(CC#N)C1CCC1,5.0109,80.0,-0.2835,0.0311,0.3146,0.170636,34.513,-403.152037,-403.142584,-403.14164,-403.186947,9
61269,OC(CC#N)C1CCO1,5.1996,72.69,-0.2616,0.0295,0.2911,0.146676,32.89,-439.075161,-439.065804,-439.06486,-439.110467,9
61270,OC(CC#N)C1COC1,4.0243,72.2,-0.262,0.0236,0.2856,0.146861,32.629,-439.068029,-439.058756,-439.057812,-439.103263,9
61271,CC(=O)CC(O)CC#C,3.3399,78.4,-0.2495,-0.0206,0.2289,0.154169,38.17,-423.012098,-423.001188,-423.000244,-423.049334,9
61272,CC(=O)CC(O)CC#N,6.652,73.45,-0.2651,-0.0333,0.2317,0.144158,35.895,-439.120666,-439.110271,-439.109326,-439.157335,9
61273,CC(CC#C)CC(C)=O,2.7305,85.35,-0.2469,-0.0133,0.2336,0.177976,39.183,-387.088318,-387.077296,-387.076352,-387.12538,9
61274,CC(CC#C)CC(N)=O,3.7575,81.69,-0.2485,0.0282,0.2767,0.167714,38.885,-403.159824,-403.148837,-403.147893,-403.197109,9
61275,CC(CC#C)NC(C)=O,3.0845,82.0,-0.2411,0.0308,0.2719,0.167524,38.542,-403.159159,-403.148238,-403.147294,-403.196283,9
61276,CC(CC#C)NC(N)=O,3.1549,78.05,-0.2442,0.0476,0.2918,0.157125,38.097,-419.220376,-419.209833,-419.208889,-419.256898,9
61277,CC(CC#C)OC(C)=N,1.1744,82.06,-0.2562,0.0325,0.2887,0.167346,38.136,-403.135399,-403.124714,-403.123769,-403.171836,9
61278,CC(CC#C)OC(C)=O,1.7374,77.64,-0.265,0.0169,0.2819,0.15487,37.251,-423.040582,-423.029864,-423.02892,-423.077844,9
61279,CC(CC#C)OC(N)=O,2.0104,73.97,-0.2642,0.0502,0.3144,0.144831,36.723,-439.104987,-439.094769,-439.093825,-439.140929,9
61280,CC(CC#N)CC(C)=O,5.6088,80.19,-0.2579,-0.0236,0.2343,0.167803,37.05,-403.196935,-403.186291,-403.185347,-403.233811,9
61281,CC(CC#N)CC(N)=O,6.7695,76.53,-0.2591,0.0168,0.2759,0.157598,36.726,-419.26854,-419.257978,-419.257034,-419.305439,9
61282,CC(CC#N)NC(C)=O,5.2631,76.95,-0.2522,0.0238,0.276,0.157035,36.595,-419.266532,-419.255872,-419.254928,-419.304149,9
61283,CC(CC#N)NC(N)=O,4.1807,73.26,-0.2561,0.0291,0.2853,0.147101,35.82,-435.328701,-435.318633,-435.317688,-435.364866,9
61284,CC(CC#N)OC(C)=N,3.6291,77.28,-0.271,0.0219,0.2929,0.157251,35.949,-419.244183,-419.233943,-419.232999,-419.280254,9
61285,CC(CC#N)OC(C)=O,3.8603,72.92,-0.2795,0.0056,0.2851,0.14476,35.1,-439.148497,-439.138257,-439.137313,-439.184988,9
61286,CC(CC#N)OC(N)=O,3.1704,69.24,-0.2778,0.0304,0.3082,0.134639,34.593,-455.213348,-455.203535,-455.202591,-455.248975,9
61287,CC(=O)CN(C)CC#C,2.3746,82.43,-0.2289,-0.0173,0.2116,0.166364,38.072,-403.113131,-403.102258,-403.101314,-403.150301,9
61288,CN(CC#C)CC(=O)N,3.3275,78.8,-0.2305,0.0223,0.2528,0.156851,37.302,-419.189,-419.178662,-419.177717,-419.224815,9
61289,C[NH+](CC#C)CC([O-])=O,4.7996,74.91,-0.2498,0.0085,0.2583,0.145269,34.943,-439.068628,-439.058883,-439.057939,-439.103942,9
61290,CC(=O)CN(C)CC#N,1.8257,77.26,-0.2457,-0.0294,0.2163,0.156069,36.029,-419.21981,-419.20927,-419.208326,-419.257011,9
61291,CN(CC#N)CC(=O)N,0.4194,73.71,-0.2457,0.004,0.2496,0.146559,35.28,-435.295491,-435.285502,-435.284558,-435.331171,9
61292,NC(=O)CC(O)CC#C,3.9721,75.09,-0.2369,0.0273,0.2642,0.145374,36.641,-439.089989,-439.079917,-439.078973,-439.125831,9
61293,NC(=O)CC(O)CC#N,2.5604,69.92,-0.2515,0.0094,0.2609,0.134919,34.707,-455.192923,-455.183162,-455.182218,-455.228582,9
61294,[NH3+]C(CC#C)CC([O-])=O,5.9592,74.71,-0.2504,0.0193,0.2697,0.146558,34.837,-439.091247,-439.081732,-439.080788,-439.126131,9
61295,NC(CC#N)CC(N)=O,2.1949,73.76,-0.2435,0.0132,0.2567,0.147884,35.217,-435.316493,-435.306693,-435.305749,-435.352166,9
61296,[NH3+]C(CC#N)CC([O-])=O,3.6479,69.76,-0.2621,0.0015,0.2636,0.136214,32.866,-455.197428,-455.188245,-455.187301,-455.232206,9
61297,CC(CC#C)CC1CC1,0.7332,92.31,-0.2569,0.0551,0.312,0.203645,38.888,-351.116087,-351.105632,-351.104688,-351.152142,9
61298,CC(CC#C)CC1CO1,1.868,85.34,-0.26,0.0515,0.3115,0.179666,37.138,-387.039068,-387.028857,-387.027913,-387.074962,9
61299,CC(CC#C)CN1CC1,1.3772,89.49,-0.2348,0.0553,0.2901,0.191807,37.838,-367.150664,-367.140363,-367.139419,-367.186525,9
61300,CC(CC#C)OC1CC1,1.0414,85.56,-0.2487,0.0533,0.302,0.179315,37.498,-387.036972,-387.026777,-387.025833,-387.072981,9
61301,CC(CC#N)CC1CC1,4.127,87.13,-0.285,0.0352,0.3203,0.193507,36.735,-367.225293,-367.215217,-367.214273,-367.261171,9
61302,CC(CC#N)CC1CO1,4.6846,80.14,-0.2766,0.0316,0.3081,0.16952,34.99,-403.14784,-403.138014,-403.13707,-403.183552,9
61303,CC(CC#N)CN1CC1,4.4998,84.39,-0.2452,0.0354,0.2806,0.181676,35.679,-383.259657,-383.24975,-383.248806,-383.295309,9
61304,CC(CC#N)OC1CC1,4.1482,79.57,-0.2579,0.036,0.2939,0.168952,35.449,-403.1457,-403.135829,-403.134885,-403.181745,9
61305,CN(CC#N)CC1CC1,4.2441,84.61,-0.2349,0.0236,0.2585,0.181823,35.66,-383.251677,-383.241842,-383.240898,-383.287064,9
61306,CN(CC#N)CC1CN1,4.4321,81.14,-0.2417,0.0184,0.2601,0.170781,34.579,-399.291182,-399.281567,-399.280623,-399.326289,9
61307,CN(CC#N)CC1CO1,4.5956,77.53,-0.2405,0.0189,0.2594,0.1578,33.982,-419.173945,-419.164307,-419.163363,-419.209351,9
61308,NC(CC#N)CN1CC1,5.8411,81.09,-0.2468,0.0376,0.2844,0.17103,35.111,-399.303106,-399.293373,-399.292429,-399.33852,9
61309,OC(CC#C)CC1CC1,1.6418,85.44,-0.253,0.0487,0.3017,0.179868,37.769,-387.041076,-387.030802,-387.029858,-387.077,9
61310,OC(CC#C)CC1CO1,3.5783,78.45,-0.2519,0.0535,0.3054,0.156575,35.498,-422.965971,-422.956267,-422.955323,-423.001172,9
61311,OC(CC#C)CN1CC1,2.4318,81.44,-0.2471,0.0537,0.3008,0.169065,35.953,-403.080243,-403.070528,-403.069584,-403.115502,9
61312,OC(CC#N)CC1CC1,4.9491,80.4,-0.2788,0.0294,0.3081,0.169765,35.574,-403.149578,-403.139731,-403.138787,-403.185235,9
61313,OC(CC#N)CC1CO1,6.8075,73.32,-0.276,0.0339,0.3098,0.146439,33.309,-439.074836,-439.065538,-439.064593,-439.109828,9
61314,OC(CC#N)CN1CC1,3.2812,76.7,-0.2584,0.0331,0.2915,0.158805,33.854,-419.188875,-419.179527,-419.178582,-419.223962,9
61315,CC(CC#CC#C)C#C,0.4991,98.21,-0.2453,-0.0169,0.2283,0.132038,36.732,-347.472768,-347.462618,-347.461674,-347.508265,9
61316,CC(CC#CC#C)C#N,3.3031,92.12,-0.2571,-0.0293,0.2278,0.121811,34.626,-363.580054,-363.570265,-363.56932,-363.615388,9
61317,CC(CC#CC#N)C#C,4.7281,90.57,-0.2779,-0.0442,0.2338,0.121919,34.388,-363.573008,-363.563264,-363.562319,-363.608369,9
61318,CC(CC#CC#N)C#N,1.2699,84.49,-0.301,-0.0571,0.2439,0.111612,32.37,-379.67881,-379.669403,-379.668459,-379.714012,9
61319,NC(CC#CC#C)C#N,2.0682,88.83,-0.2508,-0.0243,0.2265,0.110877,34.239,-379.620585,-379.610867,-379.609923,-379.655898,9
61320,NC(CC#CC#N)C#N,1.0347,81.16,-0.283,-0.0615,0.2215,0.100574,31.993,-395.718785,-395.709507,-395.708563,-395.753816,9
61321,OC(CC#CC#C)C#C,1.9487,91.07,-0.2436,-0.0162,0.2274,0.108355,35.485,-383.392711,-383.382776,-383.381831,-383.428114,9
61322,OC(CC#CC#C)C#N,2.6062,85.19,-0.257,-0.0304,0.2266,0.09799,33.441,-399.497413,-399.487847,-399.486902,-399.53262,9
61323,OC(CC#CC#N)C#C,6.0937,83.48,-0.2808,-0.0429,0.2379,0.098217,33.158,-399.493054,-399.483519,-399.482575,-399.52831,9
61324,OC(CC#CC#N)C#N,2.2764,77.61,-0.3005,-0.0575,0.2429,0.08782,31.166,-415.596016,-415.586851,-415.585907,-415.631053,9
61325,CC(CC#CC#C)C=O,2.0121,92.44,-0.247,-0.0347,0.2124,0.131849,35.602,-384.649594,-384.63937,-384.638426,-384.686069,9
61326,CC(CC#CC#N)C=O,4.174,84.35,-0.272,-0.0462,0.2258,0.121786,33.174,-400.753032,-400.743328,-400.742384,-400.788877,9
61327,CN(CC#CC#C)C=O,3.2997,88.9,-0.2529,-0.0311,0.2218,0.121732,34.094,-400.713063,-400.703246,-400.702302,-400.748868,9
61328,CN(CC#CC#N)C=O,3.9405,81.64,-0.2702,-0.0589,0.2113,0.111442,31.891,-416.811485,-416.802021,-416.801076,-416.847211,9
61329,OC(CC#CC#C)C=O,1.5414,83.99,-0.2525,-0.0471,0.2053,0.109051,33.533,-420.578449,-420.568991,-420.568047,-420.613667,9
61330,OC(CC#CC#N)C=O,5.23,77.96,-0.2845,-0.0652,0.2193,0.098475,31.499,-436.675874,-436.666658,-436.665714,-436.711134,9
61331,CC(CC#CC=O)C#C,3.4192,87.48,-0.2675,-0.0626,0.2049,0.131891,35.479,-384.638523,-384.628118,-384.627174,-384.675813,9
61332,CC(CC#CC=O)C#N,2.2724,81.62,-0.2775,-0.0735,0.2041,0.121613,33.448,-400.745065,-400.735008,-400.734064,-400.782104,9
61333,OC(CC#CC=O)C#C,4.1762,80.31,-0.2654,-0.0606,0.2048,0.10823,34.237,-420.558816,-420.548631,-420.547686,-420.595972,9
61334,OC(CC#CC=O)C#N,0.8137,74.62,-0.2767,-0.073,0.2037,0.097832,32.251,-436.662642,-436.652821,-436.651877,-436.699546,9
61335,CC(CC#CC=O)C=O,1.6304,80.99,-0.2642,-0.063,0.2012,0.131774,34.261,-421.818824,-421.808471,-421.807527,-421.856619,9
61336,CN(CC#CC=O)C=O,1.8472,78.79,-0.2633,-0.0736,0.1897,0.121553,32.922,-437.878435,-437.868382,-437.867438,-437.915582,9
61337,OC(CC#CC=O)C=O,3.3769,74.85,-0.2681,-0.064,0.2041,0.10849,32.572,-457.741822,-457.731954,-457.731009,-457.778968,9
61338,CC(CC(=O)C#C)C#C,2.4734,82.22,-0.2602,-0.063,0.1972,0.131281,36.218,-384.638646,-384.628494,-384.62755,-384.674461,9
61339,CC(CC(=O)C#C)C#N,3.8355,77.0,-0.2848,-0.0757,0.2091,0.121091,34.081,-400.746848,-400.737071,-400.736127,-400.782446,9
61340,CC(CC(=O)C#N)C#C,3.0038,76.63,-0.2762,-0.0919,0.1843,0.120656,34.4,-400.738086,-400.728234,-400.72729,-400.773727,9
61341,CC(CC(=O)C#N)C#N,1.7247,71.39,-0.3162,-0.1056,0.2106,0.110406,32.33,-416.844443,-416.83495,-416.834006,-416.879874,9
61342,CC(NC(=N)C#N)C#C,2.7943,79.56,-0.2552,-0.0452,0.21,0.122146,35.056,-396.90842,-396.898434,-396.89749,-396.944068,9
61343,CC(NC(=N)C#N)C#N,2.6291,74.22,-0.2748,-0.0602,0.2146,0.111829,32.98,-413.013014,-413.003423,-413.002479,-413.04849,9
61344,CC(NC(=O)C#C)C#C,3.3399,80.23,-0.259,-0.03,0.2289,0.120556,35.676,-400.706542,-400.696492,-400.695547,-400.742466,9
61345,CC(OC(=N)C#C)C#C,0.9678,80.89,-0.2649,-0.0322,0.2327,0.120431,35.153,-400.680487,-400.670761,-400.669816,-400.715449,9
61346,CC(OC(=N)C#C)C#N,4.2943,75.6,-0.2852,-0.0469,0.2383,0.110068,33.089,-416.785998,-416.776624,-416.77568,-416.820814,9
61347,CC(OC(=N)C#N)C#C,3.0251,75.42,-0.2815,-0.0581,0.2234,0.109904,33.242,-416.781034,-416.771618,-416.770674,-416.8159,9
61348,CC(OC(=N)C#N)C#N,4.0089,70.1,-0.317,-0.0739,0.243,0.099484,31.241,-432.884408,-432.875332,-432.874388,-432.919129,9
61349,CC(OC(=O)C#C)C#C,1.6218,76.25,-0.2747,-0.0459,0.2288,0.108166,34.121,-420.581062,-420.571419,-420.570475,-420.616257,9
61350,CC(OC(=O)C#C)C#N,4.3652,70.6,-0.2979,-0.0601,0.2378,0.097704,32.119,-436.685343,-436.675988,-436.675044,-436.720771,9
61351,CC(OC(=O)C#N)C#C,4.2615,70.87,-0.2915,-0.0728,0.2187,0.097588,32.287,-436.679707,-436.670359,-436.669415,-436.714862,9
61352,CC(OC(=O)C#N)C#N,3.4362,65.7,-0.3367,-0.0901,0.2466,0.087126,30.316,-452.781638,-452.772617,-452.771673,-452.816733,9
61353,OC(CC(=O)C#C)C#C,3.9027,75.31,-0.2639,-0.0641,0.1998,0.107648,34.934,-420.558271,-420.548327,-420.547382,-420.59423,9
61354,OC(CC(=O)C#C)C#N,4.356,70.2,-0.2858,-0.0781,0.2076,0.097325,32.854,-436.663679,-436.65413,-436.653186,-436.699296,9
61355,OC(CC(=O)C#N)C#C,4.4047,69.84,-0.287,-0.0929,0.194,0.097331,32.949,-436.657452,-436.647859,-436.646915,-436.693154,9
61356,OC(CC(=O)C#N)C#N,0.7176,64.62,-0.3156,-0.1075,0.2081,0.086603,31.121,-452.761109,-452.751835,-452.75089,-452.796604,9
61357,CC(CC(=O)C#C)C=O,1.4565,76.71,-0.2581,-0.0625,0.1956,0.131129,34.933,-421.819231,-421.809124,-421.80818,-421.855594,9
61358,CC(CC(=O)C#N)C=O,3.5468,71.25,-0.2721,-0.0915,0.1807,0.120481,33.152,-437.918642,-437.908828,-437.907884,-437.954858,9
61359,CC(NC(=N)C#N)C=O,1.3399,74.55,-0.2518,-0.0541,0.1977,0.122049,33.852,-434.088153,-434.078173,-434.077229,-434.124847,9
61360,CC(NC(=O)C#C)C=O,3.2553,75.4,-0.2556,-0.0432,0.2124,0.120504,34.41,-437.886947,-437.876938,-437.875994,-437.923303,9
61361,CC(OC(=N)C#C)C=O,3.268,75.07,-0.2602,-0.0396,0.2206,0.120197,34.055,-437.861771,-437.851999,-437.851054,-437.897335,9
61362,CC(OC(=N)C#N)C=O,1.7374,69.57,-0.2747,-0.0661,0.2085,0.109631,32.2,-453.961502,-453.952031,-453.951086,-453.99696,9
61363,CC(OC(=O)C#C)C=O,2.3206,70.64,-0.2687,-0.0542,0.2145,0.107899,33.054,-457.761854,-457.75215,-457.751206,-457.797732,9
61364,CC(OC(=O)C#N)C=O,1.8725,65.19,-0.2843,-0.0819,0.2024,0.097283,31.285,-473.859499,-473.850086,-473.849141,-473.895244,9
61365,CN(CC(=O)C#C)C=O,5.3859,75.04,-0.2483,-0.0742,0.1741,0.121023,33.565,-437.880806,-437.870991,-437.870047,-437.916754,9
61366,CN(CC(=O)C#N)C=O,2.3653,69.62,-0.2667,-0.1041,0.1626,0.110221,31.888,-453.978617,-453.969057,-453.968113,-454.014444,9
61367,OC(CC(=O)C#C)C=O,3.089,69.6,-0.2691,-0.0735,0.1956,0.108149,33.148,-457.744458,-457.73494,-457.733996,-457.77991,9
61368,OC(CC(=O)C#N)C=O,4.2007,65.19,-0.2941,-0.0981,0.196,0.097549,31.312,-473.84073,-473.831397,-473.830453,-473.876868,9
61369,CC(CC(=O)C=O)C#C,0.4033,75.55,-0.2543,-0.1007,0.1536,0.131281,35.179,-421.814054,-421.803966,-421.803022,-421.850147,9
61370,CC(CC(=O)C=O)C#N,3.2123,70.38,-0.2706,-0.1131,0.1575,0.121038,33.101,-437.92167,-437.911941,-437.910997,-437.957583,9
61371,CC(NC(=N)C=O)C#C,3.2918,78.89,-0.2416,-0.072,0.1696,0.132712,35.753,-417.983035,-417.972807,-417.971863,-418.019013,9
61372,CC(NC(=N)C=O)C#N,2.2697,73.4,-0.2612,-0.0851,0.1761,0.122459,33.646,-434.088624,-434.07885,-434.077906,-434.124207,9
61373,CC(NC(=O)C=O)C#C,1.9545,73.78,-0.2546,-0.0801,0.1745,0.121067,34.194,-437.887191,-437.877368,-437.876424,-437.923515,9
61374,CC(OC(=N)C=O)C#C,2.0451,74.21,-0.2701,-0.0798,0.1903,0.12067,33.923,-437.859622,-437.849997,-437.849053,-437.894737,9
61375,CC(OC(=N)C=O)C#N,2.3147,68.9,-0.2875,-0.0934,0.1941,0.110265,31.922,-453.964211,-453.954927,-453.953982,-453.99918,9
61376,CC(OC(=O)C=O)C#C,1.7993,69.79,-0.2673,-0.0881,0.1793,0.10805,33.171,-457.755616,-457.745925,-457.74498,-457.79146,9
61377,CC(OC(=O)C=O)C#N,3.4288,64.65,-0.284,-0.1029,0.1811,0.097642,31.174,-473.859046,-473.849685,-473.848741,-473.894946,9
61378,OC(CC(=O)C=O)C#C,1.7746,68.99,-0.2571,-0.1031,0.154,0.108296,33.577,-457.735414,-457.725755,-457.724811,-457.770768,9
61379,OC(CC(=O)C=O)C#N,3.0692,62.72,-0.2711,-0.1143,0.1568,0.097327,31.881,-473.839064,-473.829573,-473.828629,-473.875017,9
61380,CC(CC(=O)C=O)C=O,2.138,70.25,-0.2575,-0.1,0.1575,0.131069,33.919,-458.99448,-458.984413,-458.983468,-459.031293,9
61381,CC(NC(=N)C=O)C=O,2.7523,73.93,-0.2406,-0.0794,0.1612,0.132602,34.544,-455.162852,-455.152644,-455.1517,-455.199945,9
61382,CC(NC(=O)C=O)C=O,1.1888,68.9,-0.2607,-0.0885,0.1722,0.120945,33.028,-475.067503,-475.057715,-475.05677,-475.103814,9
61383,CC(OC(=N)C=O)C=O,0.92,68.4,-0.2686,-0.0873,0.1814,0.120329,32.903,-475.040083,-475.03038,-475.029436,-475.075845,9
61384,CC(OC(=O)C=O)C=O,1.2754,64.08,-0.2723,-0.0965,0.1758,0.107851,32.12,-494.936108,-494.926386,-494.925442,-494.9724,9
61385,CN(CC(=O)C=O)C=O,3.1115,68.35,-0.2475,-0.1133,0.1343,0.120832,32.674,-475.055364,-475.045559,-475.044614,-475.091735,9
61386,OC(CC(=O)C=O)C=O,1.5191,63.0,-0.2639,-0.1106,0.1533,0.108057,32.178,-494.919342,-494.909852,-494.908908,-494.95523,9
61387,CC(C)(C)CC(N)C#N,4.5241,85.64,-0.2591,0.0244,0.2835,0.203774,41.149,-384.486629,-384.475501,-384.474557,-384.523104,9
61388,CC(C)(C)CC(O)C#C,1.2217,88.25,-0.262,0.0331,0.2951,0.201513,42.312,-388.261501,-388.250244,-388.249299,-388.297565,9
61389,CC(C)(C)CC(O)C#N,3.5937,82.97,-0.2953,0.0132,0.3085,0.191213,40.245,-404.36838,-404.357498,-404.356554,-404.404308,9
61390,CC(C)(O)CC(N)C#N,5.9195,79.41,-0.2474,0.0322,0.2796,0.180401,39.848,-420.42014,-420.409356,-420.408412,-420.456086,9
61391,CC(C)(O)CC(O)C#C,3.8624,81.17,-0.2457,0.0443,0.29,0.178177,40.688,-424.194173,-424.183374,-424.18243,-424.230164,9
61392,CC(C)(O)CC(O)C#N,6.676,75.85,-0.2811,0.0271,0.3082,0.167861,38.645,-440.302194,-440.291767,-440.290822,-440.337865,9
61393,CC(CC(C)(C)C)C#C,0.5787,94.53,-0.2556,0.0558,0.3114,0.224945,43.625,-352.337917,-352.32636,-352.325416,-352.374681,9
61394,CC(CC(C)(C)C)C#N,3.8756,89.29,-0.3048,0.0378,0.3425,0.214747,41.533,-368.447664,-368.436452,-368.435508,-368.484223,9
61395,CC(CC(C)(C)O)C#C,2.0685,88.32,-0.2537,0.0572,0.3108,0.201292,42.611,-388.267849,-388.256481,-388.255537,-388.304124,9
61396,CC(CC(C)(C)O)C#N,5.025,82.93,-0.2805,0.043,0.3235,0.191012,40.516,-404.377823,-404.36677,-404.365825,-404.414191,9
61397,CC(NC(C)(C)C)C#N,4.4775,86.21,-0.2389,0.0368,0.2757,0.203015,41.239,-384.486254,-384.475155,-384.47421,-384.522208,9
61398,CC(OC(C)(C)C)C#C,1.0534,88.15,-0.2521,0.0439,0.296,0.200414,42.451,-388.261503,-388.25013,-388.249185,-388.297613,9
61399,CC(OC(C)(C)C)C#N,3.8594,83.01,-0.2755,0.0258,0.3012,0.1901,40.428,-404.36973,-404.358699,-404.357754,-404.405691,9
61400,CC(C)(C)CC(O)C=O,2.1608,83.44,-0.2724,-0.0367,0.2357,0.201692,40.599,-425.446799,-425.435814,-425.43487,-425.483286,9
61401,CC(C)(O)CC(O)C=O,2.7828,76.46,-0.2547,-0.0455,0.2092,0.17886,38.822,-461.380895,-461.370541,-461.369597,-461.415987,9
61402,CC(CC(C)(C)C)C=O,2.6184,89.31,-0.2457,-0.0183,0.2274,0.224838,42.476,-389.517042,-389.505479,-389.504535,-389.55407,9
61403,CC(CC(C)(C)O)C=O,3.4147,83.08,-0.2413,-0.0145,0.2268,0.20122,41.407,-425.446214,-425.434812,-425.433868,-425.48339,9
61404,CC(OC(C)(C)C)C=O,2.2823,82.85,-0.2385,-0.0242,0.2143,0.200239,41.388,-425.442325,-425.430924,-425.42998,-425.479072,9
61405,CC(C)(C)CN(C)C=O,3.8259,87.01,-0.2387,0.0285,0.2672,0.214748,41.008,-405.585171,-405.573907,-405.572963,-405.621851,9
61406,CC(C)(CN(C)C=O)O,4.8868,80.09,-0.2339,0.0368,0.2707,0.190922,40.112,-441.514983,-441.503891,-441.502947,-441.551036,9
61407,CC(=O)C(O)CC(N)=O,2.0236,69.89,-0.2419,-0.0398,0.202,0.145286,35.715,-476.281394,-476.271377,-476.270433,-476.317411,9
61408,CC(=O)CC(O)C(C)=O,3.1188,72.45,-0.2529,-0.0306,0.2223,0.154559,36.893,-460.206958,-460.196354,-460.19541,-460.243905,9
61409,CC(=O)CC(O)C(N)=O,3.6914,69.17,-0.2558,-0.0346,0.2212,0.145172,35.602,-476.285445,-476.275539,-476.274595,-476.32103,9
61410,CC(CC(C)=O)C(C)=O,1.3462,79.69,-0.244,-0.013,0.231,0.177669,38.706,-424.279335,-424.268148,-424.267204,-424.317176,9
61411,CC(CC(C)=O)C(N)=O,1.1528,75.71,-0.2433,-0.0113,0.232,0.167143,38.561,-440.351406,-440.340087,-440.339143,-440.390158,9
61412,CC(CC(N)=[NH2+])C([O-])=O,7.8331,73.46,-0.2378,0.0069,0.2447,0.158547,35.77,-456.405998,-456.396248,-456.395304,-456.44105,9
61413,CC(CC(N)=O)C(C)=O,1.7109,76.01,-0.2411,-0.0093,0.2318,0.167536,38.345,-440.350942,-440.339947,-440.339003,-440.388557,9
61414,CC(CC(N)=O)C(N)=O,0.6067,72.13,-0.2413,0.0303,0.2716,0.157042,38.193,-456.423133,-456.411938,-456.410993,-456.461654,9
61415,CC(CC([O-])=O)C(N)=[NH2+],7.3482,73.38,-0.2391,0.0034,0.2424,0.158911,35.681,-456.402498,-456.392787,-456.391843,-456.437568,9
61416,CC(NC(C)=[NH2+])C([O-])=O,7.2145,75.39,-0.2407,0.0084,0.2491,0.15751,36.782,-456.402164,-456.391923,-456.390979,-456.437721,9
61417,CC(NC(C)=O)C(C)=O,2.0725,77.38,-0.2422,-0.0272,0.2151,0.167406,37.788,-440.352319,-440.341369,-440.340424,-440.389851,9
61418,CC(NC(C)=O)C(N)=O,3.004,73.63,-0.2361,0.0127,0.2488,0.157837,36.927,-456.426195,-456.415771,-456.414827,-456.462561,9
61419,CC(NC(N)=[NH2+])C([O-])=O,7.2725,71.9,-0.2368,0.0229,0.2598,0.147484,35.834,-472.459295,-472.44955,-472.448606,-472.494267,9
61420,CC(NC(N)=O)C(C)=O,1.8568,73.47,-0.2449,-0.025,0.2199,0.157055,37.482,-456.413812,-456.403291,-456.402347,-456.449903,9
61421,CC(NC(N)=O)C(N)=O,3.8703,69.66,-0.2314,0.0276,0.259,0.147724,36.345,-472.488055,-472.47816,-472.477216,-472.523062,9
61422,CC(OC(C)=O)C(C)=O,1.2693,73.12,-0.2497,-0.0194,0.2303,0.154284,36.867,-460.224954,-460.213934,-460.21299,-460.263398,9
61423,CC(OC(C)=O)C(N)=O,2.5356,69.73,-0.2482,-0.0028,0.2454,0.144996,35.839,-476.303116,-476.292848,-476.291904,-476.339527,9
61424,CC(OC(N)=[NH2+])C([O-])=O,6.405,66.92,-0.2499,0.0148,0.2647,0.134889,34.02,-492.340622,-492.331361,-492.330417,-492.374848,9
61425,CC(OC(N)=O)C(C)=O,1.9542,69.09,-0.2419,-0.0119,0.23,0.144606,36.199,-476.292978,-476.282692,-476.281748,-476.328909,9
61426,CC(OC(N)=O)C(N)=O,5.0956,65.67,-0.2473,0.0307,0.278,0.134382,35.832,-492.366859,-492.356722,-492.355778,-492.403192,9
61427,CC(=O)CN(C)C(=O)C,3.2895,76.99,-0.2301,-0.0144,0.2157,0.16731,37.407,-440.338709,-440.327784,-440.326839,-440.376344,9
61428,CC(=O)CN(C)C(=O)N,3.4303,72.94,-0.2266,-0.0107,0.216,0.156785,37.034,-456.400859,-456.390176,-456.389232,-456.437956,9
61429,CC(=O)N(C)CC(=O)N,3.067,73.46,-0.2317,0.0135,0.2452,0.158352,36.095,-456.4133,-456.403088,-456.402144,-456.449108,9
61430,CN(CC(=O)N)C(=O)N,4.0722,69.56,-0.227,0.0288,0.2557,0.148123,35.422,-472.476644,-472.4668,-472.465856,-472.511906,9
61431,CN(CC([O-])=O)C(C)=[NH2+],6.5248,74.52,-0.23,0.0066,0.2366,0.158561,34.711,-456.391607,-456.381825,-456.38088,-456.426992,9
61432,CN(CC([O-])=O)C(N)=[NH2+],7.5986,70.81,-0.2275,0.028,0.2555,0.147731,34.452,-472.449725,-472.440212,-472.439268,-472.484553,9
61433,NC(=[NH2+])C(O)CC([O-])=O,6.788,66.59,-0.2548,0.0072,0.2621,0.135354,34.198,-492.330684,-492.321331,-492.320387,-492.365406,9
61434,NC(=[NH2+])CC(O)C([O-])=O,14.6307,68.8,-0.1802,-0.0554,0.1248,0.134084,33.018,-492.30444,-492.295467,-492.294522,-492.3389,9
61435,NC(=O)CC(O)C(N)=O,4.823,65.76,-0.2546,0.0077,0.2624,0.135407,34.815,-492.358862,-492.349308,-492.348364,-492.394063,9
61436,NC(CC(N)=[NH2+])C([O-])=O,5.5568,69.81,-0.2419,0.0122,0.2541,0.148523,34.815,-472.447926,-472.438384,-472.43744,-472.483372,9
61437,NC(CC(N)=O)C(N)=O,4.0336,69.14,-0.2343,0.0132,0.2475,0.147836,36.394,-472.473449,-472.463351,-472.462407,-472.509302,9
61438,NC(=O)CC([NH3+])C([O-])=O,4.1093,65.21,-0.2472,0.0067,0.2539,0.136335,33.881,-492.353202,-492.343728,-492.342783,-492.38865,9
61439,NC(CC([O-])=O)C(N)=[NH2+],14.8144,79.12,-0.1732,-0.0481,0.1251,0.146677,34.949,-472.41025,-472.400888,-472.399944,-472.445002,9
61440,NC(=O)C([NH3+])CC([O-])=O,5.3923,65.76,-0.2507,0.0034,0.2541,0.13612,33.97,-492.353844,-492.344369,-492.343425,-492.388943,9
61441,CC(=O)CC(O)C1CC1,3.7068,79.9,-0.236,-0.0063,0.2297,0.179629,37.354,-424.232321,-424.221895,-424.220951,-424.268861,9
61442,CC(=O)CC(O)C1CN1,3.2774,76.15,-0.2373,-0.0316,0.2057,0.169479,35.24,-440.280322,-440.270604,-440.26966,-440.315722,9
61443,CC(=O)CC(O)C1CO1,1.4271,71.92,-0.2493,-0.0187,0.2306,0.156263,34.99,-460.159223,-460.149407,-460.148463,-460.195052,9
61444,CC(CC(C)=O)C1CC1,2.5207,86.43,-0.2414,-0.0081,0.2333,0.202899,38.635,-388.308608,-388.297925,-388.296981,-388.34525,9
61445,CC(CC(C)=O)C1CO1,2.0974,79.36,-0.2453,-0.0111,0.2341,0.178984,36.892,-424.23165,-424.221172,-424.220228,-424.268371,9
61446,CC(CC(C)=O)N1CC1,3.1478,83.16,-0.2321,-0.0023,0.2298,0.191508,37.506,-404.338555,-404.328164,-404.32722,-404.37512,9
61447,CC(CC(N)=O)C1CC1,3.3895,82.86,-0.2434,0.0352,0.2786,0.192749,38.276,-404.380013,-404.369425,-404.368481,-404.416831,9
61448,CC(CC(N)=O)C1CO1,2.6995,75.73,-0.2477,0.0309,0.2786,0.168963,36.461,-440.302899,-440.292676,-440.291732,-440.339242,9
61449,CC(CC(N)=O)N1CC1,4.7962,80.15,-0.2279,0.0466,0.2745,0.182023,36.442,-420.413977,-420.404143,-420.403199,-420.449586,9
61450,CC(CC([O-])=O)C1C[NH2+]1,18.4383,88.22,-0.1484,-0.0325,0.1159,0.168641,36.059,-440.214131,-440.204251,-440.203307,-440.249794,9
61451,CC(NC(C)=O)C1CC1,3.4755,83.95,-0.2359,0.0388,0.2747,0.192698,37.909,-404.377282,-404.366656,-404.365712,-404.414793,9
61452,CC(NC(C)=O)C1CN1,3.957,80.07,-0.2318,0.027,0.2588,0.181632,36.901,-420.421709,-420.41136,-420.410415,-420.457946,9
61453,CC(NC(C)=O)C1CO1,2.0574,76.56,-0.243,0.0337,0.2767,0.168796,35.929,-440.303438,-440.293176,-440.292231,-440.340525,9
61454,CC(NC(N)=O)C1CC1,3.4912,79.88,-0.24,0.0611,0.3011,0.182218,37.437,-420.440605,-420.430436,-420.429492,-420.476696,9
61455,CC(NC(N)=O)C1CN1,2.1096,76.33,-0.2467,0.0559,0.3026,0.171174,36.381,-436.48077,-436.470768,-436.469824,-436.516908,9
61456,CC(NC(N)=O)C1CO1,2.4415,72.58,-0.2458,0.0566,0.3024,0.15866,35.374,-456.36502,-456.355326,-456.354382,-456.400208,9
61457,CC(OC(C)=O)C1CC1,1.9797,79.8,-0.2629,0.0214,0.2843,0.179924,36.646,-424.261379,-424.251017,-424.250073,-424.298172,9
61458,CC(OC(C)=O)C1CN1,1.0836,75.66,-0.2451,0.0086,0.2537,0.16907,35.474,-440.300512,-440.290402,-440.289458,-440.336937,9
61459,CC(OC(C)=O)C1CO1,1.1638,72.38,-0.2684,0.0126,0.281,0.156099,34.746,-460.180775,-460.170757,-460.169813,-460.21705,9
61460,CC(OC(N)=O)C1CC1,2.3926,76.01,-0.2633,0.0607,0.3239,0.169794,36.188,-440.32566,-440.315742,-440.314798,-440.361333,9
61461,CC(OC(N)=O)C1CN1,2.1283,71.9,-0.2436,0.05,0.2936,0.158934,35.073,-456.364812,-456.355123,-456.354178,-456.400047,9
61462,CC(OC(N)=O)C1CO1,1.8618,68.59,-0.2659,0.0552,0.3211,0.145707,34.485,-476.245464,-476.235693,-476.234749,-476.281311,9
61463,C[NH+](CC([O-])=O)C1CC1,5.1239,76.0,-0.2454,0.0213,0.2667,0.170192,34.47,-440.294407,-440.285035,-440.28409,-440.329222,9
61464,NC(=O)CC(O)C1CC1,3.8737,76.05,-0.2334,0.0374,0.2708,0.170128,36.276,-440.307372,-440.29753,-440.296586,-440.343034,9
61465,NC(=O)CC(O)C1CN1,4.7101,72.7,-0.2349,0.0116,0.2465,0.159631,34.565,-456.35366,-456.344235,-456.343291,-456.388658,9
61466,NC(=O)CC(O)C1CO1,3.6657,68.8,-0.2377,0.0358,0.2736,0.147037,33.747,-476.232252,-476.223085,-476.222141,-476.266962,9
61467,[NH3+]C(CC([O-])=O)C1CC1,6.4493,75.68,-0.2452,0.0321,0.2773,0.17176,34.23,-440.308122,-440.299016,-440.298072,-440.342558,9
61468,[NH3+]C(CC([O-])=O)C1CN1,5.9918,72.36,-0.2505,0.0256,0.2761,0.160224,33.431,-456.349089,-456.340006,-456.339062,-456.3837,9
61469,[NH3+]C(CC([O-])=O)C1CO1,7.0753,68.93,-0.2501,0.0259,0.276,0.147377,32.753,-476.230494,-476.221468,-476.220524,-476.265147,9
61470,CC(CC(C)C#C)C#C,0.7685,90.71,-0.254,0.0482,0.3021,0.178518,40.105,-349.897041,-349.886118,-349.885174,-349.9333,9
61471,CC(CC(C)C#N)C#C,3.6679,85.41,-0.2673,0.0304,0.2976,0.168327,38.0,-366.005333,-365.994754,-365.99381,-366.041417,9
61472,CC(CC(C)C#N)C#N,4.4306,80.07,-0.3218,0.0156,0.3374,0.158125,35.908,-382.113028,-382.102816,-382.101871,-382.148895,9
61473,CC(CC(N)C#N)C#C,2.8922,82.28,-0.267,0.027,0.294,0.157567,37.479,-382.050106,-382.039697,-382.038752,-382.08588,9
61474,CC(CC(N)C#N)C#N,4.081,77.0,-0.2828,0.0142,0.2969,0.147352,35.4,-398.157748,-398.147694,-398.14675,-398.193368,9
61475,CC(CC(O)C#C)C#C,1.6724,83.83,-0.2585,0.0308,0.2893,0.154941,38.817,-385.820574,-385.809925,-385.808981,-385.856443,9
61476,CC(CC(O)C#C)C#N,4.8432,78.59,-0.2766,0.0191,0.2957,0.144693,36.728,-401.928992,-401.91868,-401.917736,-401.964747,9
61477,CC(CC(O)C#N)C#C,3.4089,78.6,-0.2747,0.0101,0.2849,0.144629,36.728,-401.926853,-401.91658,-401.915635,-401.962537,9
61478,CC(CC(O)C#N)C#N,4.6908,73.38,-0.3151,-0.0023,0.3128,0.13437,34.673,-418.033592,-418.023664,-418.02272,-418.069129,9
61479,CC(NC(C)C#N)C#C,4.4682,82.47,-0.2487,0.0198,0.2685,0.156672,37.446,-382.039689,-382.029274,-382.02833,-382.075645,9
61480,CC(NC(C)C#N)C#N,5.1363,77.22,-0.2685,0.0023,0.2708,0.146235,35.522,-398.145524,-398.135414,-398.134469,-398.181388,9
61481,CC(OC(C)C#C)C#C,1.2153,84.34,-0.258,0.0245,0.2825,0.154032,38.651,-385.811934,-385.80124,-385.800296,-385.848265,9
61482,CC(OC(C)C#N)C#C,3.8008,78.26,-0.2754,0.0111,0.2865,0.143689,36.576,-401.919248,-401.908906,-401.907962,-401.955367,9
61483,CC(OC(C)C#N)C#N,4.8908,74.03,-0.3081,-0.0118,0.2962,0.133322,34.643,-418.02321,-418.0132,-418.012256,-418.059207,9
61484,NC(CC(N)C#N)C#N,4.573,73.18,-0.2693,0.0016,0.2709,0.136047,35.226,-414.191445,-414.181442,-414.180498,-414.227105,9
61485,NC(CC(O)C#C)C#N,1.5692,75.94,-0.2611,0.0106,0.2717,0.13468,35.228,-417.971897,-417.962206,-417.961262,-418.006806,9
61486,NC(CC(O)C#N)C#N,4.6847,70.68,-0.2914,-0.003,0.2885,0.12432,33.152,-434.077656,-434.068327,-434.067383,-434.112414,9
61487,OC(CC(O)C#C)C#C,2.7355,77.14,-0.2539,0.0147,0.2687,0.131965,36.77,-421.742793,-421.732806,-421.731862,-421.777855,9
61488,OC(CC(O)C#N)C#C,5.4087,71.96,-0.2836,0.0016,0.2853,0.121634,34.691,-437.849451,-437.839831,-437.838887,-437.884342,9
61489,OC(CC(O)C#N)C#N,2.577,65.75,-0.3129,-0.0181,0.2948,0.111578,32.62,-453.952893,-453.943661,-453.942717,-453.987491,9
61490,CC(CC(C)C#C)C=O,2.8902,85.32,-0.246,-0.0197,0.2263,0.1784,38.938,-387.074245,-387.063246,-387.062302,-387.111522,9
61491,CC(CC(C)C#N)C=O,5.034,80.15,-0.2561,-0.0298,0.2262,0.16802,36.934,-403.182017,-403.171322,-403.170378,-403.219267,9
61492,CC(CC(O)C#C)C=O,3.1504,78.67,-0.25,-0.0217,0.2282,0.15466,37.671,-422.996982,-422.986248,-422.985304,-423.033897,9
61493,CC(CC(O)C#N)C=O,5.0661,73.15,-0.2668,-0.0372,0.2296,0.144661,35.488,-439.105994,-439.09581,-439.094866,-439.141893,9
61494,CC(CC(O)C=O)C#C,2.0576,79.1,-0.2661,-0.0381,0.228,0.155335,37.027,-423.005413,-422.995118,-422.994174,-423.041222,9
61495,CC(CC(O)C=O)C#N,3.393,73.64,-0.2852,-0.049,0.2362,0.145073,34.963,-439.113584,-439.103627,-439.102683,-439.149269,9
61496,CC(CN(C)C=O)C#C,3.3043,83.47,-0.2438,0.0208,0.2646,0.168296,37.502,-403.1403,-403.129696,-403.128751,-403.176576,9
61497,CC(CN(C)C=O)C#N,2.1165,78.16,-0.2591,0.0069,0.266,0.157928,35.509,-419.247323,-419.237031,-419.236087,-419.283539,9
61498,CC(NC(C)C#N)C=O,3.6886,77.51,-0.2463,-0.0344,0.2119,0.156259,36.611,-419.217717,-419.207157,-419.206213,-419.254781,9
61499,CC(OC(C)C#C)C=O,2.8607,78.57,-0.2536,-0.0268,0.2268,0.153888,37.516,-422.994537,-422.983843,-422.982898,-423.031278,9
61500,CC(OC(C)C#N)C=O,3.4977,73.46,-0.2657,-0.039,0.2267,0.143461,35.588,-439.100222,-439.089835,-439.088891,-439.136844,9
61501,CN(CC(N)C#N)C=O,1.6728,74.87,-0.2597,0.0052,0.2649,0.147015,35.005,-435.289958,-435.279844,-435.2789,-435.325899,9
61502,CN(CC(O)C#C)C=O,4.4037,76.81,-0.2412,0.017,0.2582,0.144499,36.245,-439.064024,-439.053601,-439.052656,-439.10041,9
61503,CN(CC(O)C#N)C=O,1.415,71.7,-0.2585,-0.0046,0.2539,0.134055,34.272,-455.16826,-455.158186,-455.157242,-455.204514,9
61504,OC(CC(O)C#C)C=O,2.9744,72.55,-0.2577,-0.0529,0.2049,0.132261,35.094,-458.927429,-458.917773,-458.916829,-458.962413,9
61505,OC(CC(O)C#N)C=O,4.6828,67.05,-0.2883,-0.0653,0.2231,0.121905,33.038,-475.033761,-475.024468,-475.023524,-475.068557,9
61506,CC(CC(C)C=O)C=O,1.9193,79.7,-0.2525,-0.0283,0.2242,0.178125,37.757,-424.25418,-424.243188,-424.242244,-424.29257,9
61507,CC(CC(O)C=O)C=O,1.7162,73.57,-0.2513,-0.0497,0.2016,0.155131,35.872,-460.181182,-460.170779,-460.169834,-460.218365,9
61508,CC(CN(C)C=O)C=O,3.1357,77.49,-0.2419,-0.0352,0.2067,0.167982,36.367,-440.318902,-440.308257,-440.307312,-440.356083,9
61509,CC(NC(C)C=O)C=O,1.5224,77.4,-0.2402,-0.0376,0.2026,0.166391,37.459,-440.292503,-440.281551,-440.280607,-440.3309,9
61510,CC(OC(C)C=O)C=O,1.4638,73.42,-0.258,-0.0418,0.2162,0.153372,36.568,-460.171572,-460.160783,-460.159839,-460.209295,9
61511,CN(CC(O)C=O)C=O,4.4916,72.11,-0.2442,-0.0537,0.1905,0.144885,34.519,-476.246773,-476.236746,-476.235801,-476.282935,9
61512,OC(CC(O)C=O)C=O,1.661,66.73,-0.2791,-0.0566,0.2225,0.131769,34.185,-496.103016,-496.093204,-496.09226,-496.139139,9
61513,CC(CC1(C)CC1)C#C,0.7358,91.98,-0.2535,0.058,0.3116,0.203258,39.769,-351.115106,-351.1046,-351.103656,-351.150764,9
61514,CC(CC1(C)CC1)C#N,4.2082,86.62,-0.2792,0.0391,0.3182,0.193071,37.614,-367.22478,-367.214652,-367.213707,-367.26028,9
61515,CC(CC1(C)CN1)C#N,4.6111,82.59,-0.245,0.0317,0.2767,0.181618,36.783,-383.269689,-383.25965,-383.258705,-383.305064,9
61516,CC(CC1(C)CO1)C#C,2.1545,83.95,-0.2537,0.0548,0.3085,0.178965,38.183,-387.043404,-387.033088,-387.032143,-387.078865,9
61517,CC(CC1(C)CO1)C#N,3.22,78.89,-0.2739,0.035,0.3089,0.168941,36.058,-403.154305,-403.144386,-403.143442,-403.189413,9
61518,CC(CC1(O)CC1)C#C,1.3436,84.81,-0.2548,0.0451,0.2999,0.179291,38.732,-387.042856,-387.03258,-387.031636,-387.078107,9
61519,CC(CC1(O)CC1)C#N,5.3574,79.53,-0.2541,0.0413,0.2953,0.168741,36.893,-403.151001,-403.14088,-403.139936,-403.18645,9
61520,CC(NC1(C)CC1)C#N,4.6409,83.58,-0.2384,0.0352,0.2736,0.18102,37.502,-383.264276,-383.254159,-383.253215,-383.299852,9
61521,CC(OC1(C)CC1)C#C,0.9042,84.45,-0.2452,0.0399,0.2852,0.178602,38.479,-387.037143,-387.026887,-387.025943,-387.072556,9
61522,CC(OC1(C)CC1)C#N,3.318,79.62,-0.2651,0.0216,0.2867,0.16822,36.501,-403.14508,-403.1351,-403.134156,-403.180875,9
61523,CC1(CC(N)C#N)CC1,4.8558,82.96,-0.2565,0.0243,0.2808,0.181987,37.291,-383.267523,-383.257471,-383.256527,-383.302667,9
61524,CC1(CC(N)C#N)CN1,5.4654,79.35,-0.2588,0.0216,0.2804,0.170807,36.323,-399.308853,-399.298984,-399.29804,-399.343866,9
61525,CC1(CC(N)C#N)CO1,4.1306,75.27,-0.2615,0.0204,0.2819,0.158023,35.643,-419.192975,-419.18318,-419.182236,-419.227965,9
61526,CC1(CC(O)C#C)CC1,1.1835,84.94,-0.2557,0.0326,0.2883,0.179387,38.586,-387.040617,-387.030262,-387.029318,-387.076474,9
61527,CC1(CC(O)C#C)CN1,4.0436,81.56,-0.2437,0.0495,0.2932,0.169084,36.625,-403.087089,-403.077459,-403.076514,-403.121582,9
61528,CC1(CC(O)C#C)CO1,2.781,77.91,-0.262,0.03,0.292,0.155651,36.81,-422.967527,-422.957547,-422.956602,-423.002654,9
61529,CC1(CC(O)C#N)CC1,3.6555,79.7,-0.2796,0.0121,0.2918,0.169253,36.465,-403.147333,-403.137407,-403.136463,-403.182619,9
61530,CC1(CC(O)C#N)CN1,6.9271,76.33,-0.272,0.0293,0.3014,0.158714,34.536,-419.195048,-419.185769,-419.184825,-419.22943,9
61531,CC1(CC(O)C#N)CO1,4.0163,72.71,-0.2789,0.0091,0.288,0.145317,34.759,-439.073686,-439.06408,-439.063135,-439.108592,9
61532,NC(CC1(O)CC1)C#N,2.4066,76.55,-0.2592,0.0165,0.2757,0.15929,35.209,-419.197354,-419.187989,-419.187044,-419.231697,9
61533,OC(CC1(O)CC1)C#C,2.1451,77.75,-0.2529,0.0217,0.2746,0.156481,36.755,-422.967752,-422.95805,-422.957105,-423.00235,9
61534,OC(CC1(O)CC1)C#N,3.0015,72.62,-0.2707,0.0017,0.2725,0.146024,34.823,-439.07367,-439.064282,-439.063338,-439.108164,9
61535,CC(CC1(C)CC1)C=O,2.794,86.67,-0.2435,-0.0184,0.2251,0.203015,38.654,-388.292913,-388.282316,-388.281372,-388.329647,9
61536,CC(CC1(C)CO1)C=O,3.959,79.02,-0.2423,-0.0143,0.2281,0.178887,37.052,-424.223503,-424.213145,-424.2122,-424.25994,9
61537,CC(CC1(O)CC1)C=O,3.121,79.7,-0.2481,-0.0221,0.226,0.17911,37.598,-424.220456,-424.210085,-424.209141,-424.256799,9
61538,CC(OC1(C)CC1)C=O,2.839,79.72,-0.2454,-0.0278,0.2177,0.178172,37.49,-424.217476,-424.207123,-424.206179,-424.253654,9
61539,CC1(CC(O)C=O)CC1,2.1758,80.33,-0.2598,-0.0367,0.2231,0.179953,36.7,-424.225596,-424.215693,-424.214749,-424.260943,9
61540,CC1(CC(O)C=O)CN1,4.2292,75.88,-0.2442,-0.0202,0.224,0.168836,35.527,-440.270608,-440.260948,-440.260004,-440.305676,9
61541,CC1(CC(O)C=O)CO1,2.3862,73.08,-0.2687,-0.0401,0.2286,0.155928,35.084,-460.152791,-460.143105,-460.142161,-460.188019,9
61542,CC1(CC1)CN(C)C=O,3.8451,83.96,-0.2385,0.0299,0.2684,0.192952,37.168,-404.363166,-404.352971,-404.352027,-404.398879,9
61543,CN(CC1(C)CN1)C=O,3.6118,80.81,-0.2465,0.0262,0.2726,0.181716,36.198,-420.407202,-420.397208,-420.396264,-420.442497,9
61544,CN(CC1(C)CO1)C=O,3.9948,77.14,-0.2432,0.0278,0.2709,0.168718,35.617,-440.291655,-440.281608,-440.280664,-440.327374,9
61545,CN(CC1(CC1)O)C=O,2.7699,76.89,-0.2409,0.0255,0.2665,0.169189,36.054,-440.289225,-440.27928,-440.278336,-440.324682,9
61546,OC(CC1(O)CC1)C=O,1.2617,73.25,-0.2579,-0.0403,0.2176,0.156553,35.22,-460.151926,-460.142427,-460.141483,-460.186865,9
61547,CC(=O)C(O)CC1CC1,2.7881,79.99,-0.2582,-0.0258,0.2324,0.180064,36.673,-424.234879,-424.224794,-424.22385,-424.270803,9
61548,CC(=O)C(O)CC1CN1,3.5839,76.36,-0.2446,-0.031,0.2136,0.168864,35.699,-440.27493,-440.264973,-440.264029,-440.310836,9
61549,CC(=O)C(O)CC1CO1,2.9163,72.88,-0.2648,-0.0294,0.2354,0.156156,34.925,-460.158728,-460.14887,-460.147926,-460.194596,9
61550,CC(=O)C(O)CN1CC1,3.0937,76.98,-0.2464,-0.0202,0.2262,0.168693,35.43,-440.270265,-440.260488,-440.259543,-440.305678,9
61551,CC(CC1CC1)C(C)=O,2.5891,86.31,-0.2371,-0.0075,0.2296,0.203315,38.48,-388.304984,-388.294303,-388.293359,-388.341814,9
61552,CC(CC1CC1)C(N)=O,3.4444,82.9,-0.2392,0.0374,0.2766,0.192998,38.155,-404.377372,-404.366719,-404.365775,-404.414548,9
61553,CC(CC1C[NH2+]1)C([O-])=O,6.7593,75.67,-0.2409,0.0361,0.277,0.171063,33.982,-440.304579,-440.295409,-440.294465,-440.33899,9
61554,CC(CC1CO1)C(C)=O,1.19,79.42,-0.2416,-0.0114,0.2302,0.179299,36.769,-424.228434,-424.217933,-424.216989,-424.265576,9
61555,CC(CC1CO1)C(N)=O,1.8922,75.97,-0.2432,0.033,0.2762,0.169132,36.372,-440.30094,-440.290546,-440.289601,-440.338264,9
61556,CC(CN1CC1)C(C)=O,1.6709,83.35,-0.2287,-0.0096,0.2191,0.191628,37.408,-404.338784,-404.328299,-404.327355,-404.375343,9
61557,CC(CN1CC1)C(N)=O,2.3835,79.9,-0.2303,0.0346,0.2649,0.181371,37.05,-420.411253,-420.400825,-420.399881,-420.448185,9
61558,CC([NH2+]C1CC1)C([O-])=O,5.221,75.84,-0.2389,0.0225,0.2615,0.170323,34.875,-440.30012,-440.290583,-440.289638,-440.335812,9
61559,CC(OC1CC1)C(C)=O,2.6509,79.79,-0.2404,-0.0123,0.228,0.17866,37.198,-424.224369,-424.213984,-424.213039,-424.26119,9
61560,CC(OC1CC1)C(N)=O,2.9046,75.91,-0.2335,0.0322,0.2657,0.16916,36.449,-440.300318,-440.290343,-440.289399,-440.33594,9
61561,CC(=O)N(C)CC1CC1,3.4344,83.61,-0.231,0.034,0.2649,0.193095,37.069,-404.367228,-404.35683,-404.355886,-404.40378,9
61562,CN(CC1CC1)C(=O)N,3.6053,79.91,-0.2278,0.0619,0.2897,0.182779,36.475,-420.429861,-420.419821,-420.418876,-420.465564,9
61563,CN(CC1CN1)C(C)=O,2.8891,81.02,-0.2386,0.0295,0.2681,0.18178,36.139,-420.406485,-420.396228,-420.395283,-420.44337,9
61564,CN(CC1CN1)C(N)=O,3.7719,76.5,-0.234,0.056,0.29,0.171335,35.673,-436.468338,-436.458337,-436.457393,-436.504522,9
61565,CN(CC1CO1)C(C)=O,2.0986,77.37,-0.2349,0.032,0.2669,0.168969,35.454,-440.290412,-440.280226,-440.279282,-440.327055,9
61566,CN(CC1CO1)C(N)=O,2.4088,73.47,-0.2315,0.0616,0.2931,0.158721,34.854,-456.35347,-456.343656,-456.342712,-456.38931,9
61567,NC(=O)C(O)CC1CC1,3.9515,76.06,-0.2526,0.0187,0.2713,0.169757,36.38,-440.306896,-440.296916,-440.295972,-440.342774,9
61568,NC(=O)C(O)CC1CN1,3.1843,72.06,-0.2585,0.017,0.2755,0.159761,34.53,-456.3492,-456.339985,-456.339041,-456.383569,9
61569,NC(=O)C(O)CC1CO1,3.5238,69.0,-0.2609,0.0145,0.2754,0.146039,34.506,-476.231023,-476.221403,-476.220458,-476.266555,9
61570,NC(=O)C(O)CN1CC1,4.4401,73.22,-0.2528,0.0273,0.2801,0.159335,34.135,-456.347572,-456.33846,-456.337516,-456.381863,9
61571,[NH3+]C(CC1CC1)C([O-])=O,5.0737,74.96,-0.2487,0.0188,0.2674,0.171161,34.8,-440.30673,-440.297265,-440.296321,-440.342002,9
61572,[NH3+]C(CC1CN1)C([O-])=O,3.9034,71.68,-0.2518,0.0142,0.2661,0.160079,33.735,-456.347035,-456.337748,-456.336804,-456.382317,9
61573,[NH3+]C(CC1CO1)C([O-])=O,3.8892,67.47,-0.2547,0.0157,0.2704,0.147781,32.664,-476.230008,-476.221067,-476.220123,-476.264501,9
61574,[NH3+]C(CN1CC1)C([O-])=O,4.7809,72.68,-0.2497,0.023,0.2726,0.160006,33.301,-456.343083,-456.333985,-456.333041,-456.377816,9
61575,OC(CC1C[NH2+]1)C([O-])=O,6.2963,68.44,-0.2605,0.0222,0.2826,0.147831,31.956,-476.235742,-476.227197,-476.226253,-476.269393,9
61576,CC(CC1CC1)C1CC1,0.0508,93.28,-0.2619,0.0938,0.3557,0.2285,38.347,-352.335083,-352.324972,-352.324028,-352.370665,9
61577,CC(CC1CC1)C1CO1,1.6759,86.17,-0.2609,0.0924,0.3533,0.204582,36.621,-388.258143,-388.248236,-388.247292,-388.293731,9
61578,CC(CC1CC1)N1CC1,1.1486,90.4,-0.2232,0.0862,0.3095,0.216833,37.345,-368.367325,-368.35741,-368.356466,-368.403016,9
61579,CC(CC1CO1)C1CC1,1.6887,86.22,-0.2618,0.0889,0.3507,0.204589,36.583,-388.258499,-388.248606,-388.247662,-388.29428,9
61580,CC(CC1CO1)C1CO1,2.2298,79.18,-0.2629,0.0816,0.3445,0.180667,34.851,-424.181034,-424.17136,-424.170416,-424.21671,9
61581,CC(CC1CO1)N1CC1,2.7057,82.85,-0.2291,0.0804,0.3095,0.193068,35.552,-404.289812,-404.280185,-404.279241,-404.325185,9
61582,CC(CN1CC1)C1CC1,1.0173,90.37,-0.2292,0.0927,0.3219,0.21686,37.237,-368.369056,-368.359157,-368.358213,-368.40437,9
61583,CC(CN1CC1)C1CO1,1.9241,83.27,-0.2329,0.0877,0.3206,0.192898,35.52,-404.291767,-404.282064,-404.28112,-404.327133,9
61584,CC(CN1CC1)N1CC1,1.4026,87.0,-0.2232,0.0862,0.3095,0.205293,36.199,-384.399398,-384.389752,-384.388807,-384.434518,9
61585,CC(OC1CC1)C1CC1,1.0829,86.46,-0.2372,0.0858,0.3231,0.204339,36.857,-388.255362,-388.245584,-388.24464,-388.290721,9
61586,CC(OC1CC1)C1CN1,2.5836,82.69,-0.2356,0.0803,0.316,0.193456,35.742,-404.296342,-404.28675,-404.285806,-404.331574,9
61587,CC(OC1CC1)C1CO1,2.325,79.35,-0.2402,0.0826,0.3229,0.180415,35.032,-424.175516,-424.165993,-424.165049,-424.21086,9
61588,OC(CC1CC1)C1CC1,1.3536,85.94,-0.2588,0.0663,0.3251,0.205025,37.078,-388.260802,-388.250914,-388.24997,-388.296372,9
61589,OC(CC1CC1)C1CN1,3.1953,82.25,-0.2334,0.076,0.3094,0.194446,35.79,-404.3043,-404.294757,-404.293813,-404.339212,9
61590,OC(CC1CC1)C1CO1,1.727,78.32,-0.2574,0.0776,0.335,0.18148,35.085,-424.181739,-424.172224,-424.17128,-424.217133,9
61591,OC(CC1CO1)C1CC1,2.7716,79.33,-0.2613,0.0636,0.3249,0.18122,35.219,-424.184255,-424.174725,-424.173781,-424.219494,9
61592,OC(CC1CO1)C1CN1,2.0718,75.61,-0.2477,0.0603,0.308,0.169854,34.414,-440.223509,-440.213976,-440.213032,-440.259014,9
61593,OC(CC1CO1)C1CO1,2.8452,72.17,-0.2617,0.0592,0.3209,0.157051,33.649,-460.104916,-460.095492,-460.094547,-460.140382,9
61594,OC(CN1CC1)C1CC1,2.052,83.17,-0.2311,0.0629,0.294,0.193438,35.873,-404.294078,-404.284512,-404.283568,-404.329151,9
61595,OC(CN1CC1)C1CN1,1.8503,79.63,-0.2343,0.0674,0.3017,0.182201,35.051,-420.33318,-420.323628,-420.322684,-420.36843,9
61596,OC(CN1CC1)C1CO1,1.9608,75.49,-0.2388,0.0766,0.3154,0.169742,33.981,-440.21534,-440.206007,-440.205062,-440.250775,9
61597,CC(CC1CC1C)C#C,0.8321,92.34,-0.2534,0.0588,0.3122,0.203339,39.545,-351.116536,-351.105879,-351.104935,-351.152606,9
61598,CC(CC1CC1C)C#N,4.261,87.02,-0.2791,0.04,0.3191,0.193192,37.421,-367.225824,-367.215537,-367.214593,-367.261717,9
61599,CC(CC1CC1O)C#C,2.0469,85.12,-0.2526,0.0595,0.3121,0.179763,38.252,-387.038796,-387.028484,-387.027539,-387.074507,9
61600,CC(CC1CC1O)C#N,5.4551,79.81,-0.2666,0.0411,0.3077,0.169572,36.134,-403.14814,-403.13819,-403.137246,-403.183705,9
61601,CC(CC1CN1C)C#C,0.6795,89.06,-0.225,0.053,0.278,0.191708,38.467,-367.14754,-367.137135,-367.136191,-367.1834,9
61602,CC(CC1CN1C)C#N,3.1048,83.8,-0.2361,0.0338,0.2699,0.181513,36.366,-383.256312,-383.246261,-383.245316,-383.292084,9
61603,CC(CC1NC1C)C#N,4.827,83.95,-0.2579,0.0406,0.2985,0.181866,36.591,-383.269841,-383.259648,-383.258704,-383.306067,9
61604,CC(CC1OC1C)C#C,1.5977,85.49,-0.2591,0.0565,0.3156,0.179269,37.942,-387.044907,-387.034489,-387.033545,-387.080867,9
61605,CC(CC1OC1C)C#N,3.8288,80.22,-0.2759,0.0374,0.3133,0.169063,35.84,-403.153767,-403.143699,-403.142755,-403.189651,9
61606,CC(CN1CC1C)C#C,1.3918,89.36,-0.2272,0.0597,0.2869,0.191537,38.574,-367.151917,-367.141475,-367.140531,-367.187658,9
61607,CC(CN1CC1C)C#N,4.2595,84.12,-0.241,0.0407,0.2817,0.18131,36.485,-383.261048,-383.250955,-383.25001,-383.29668,9
61608,CC(NC1CC1C)C#N,4.4645,84.12,-0.2257,0.0304,0.256,0.181324,37.185,-383.259834,-383.249624,-383.24868,-383.295743,9
61609,CC(NC1CC1O)C#N,5.8104,77.05,-0.2235,0.0324,0.2559,0.157931,35.764,-419.182899,-419.173118,-419.172174,-419.21819,9
61610,CC(OC1CC1C)C#C,1.1968,85.97,-0.2399,0.0382,0.2781,0.178917,38.058,-387.03232,-387.021971,-387.021027,-387.068257,9
61611,CC(OC1CC1C)C#N,3.4056,80.49,-0.2672,0.02,0.2871,0.168672,36.015,-403.143717,-403.133676,-403.132732,-403.179402,9
61612,CC(OC1CC1O)C#C,2.4661,77.93,-0.2377,0.0223,0.26,0.155661,36.428,-422.957897,-422.94811,-422.947166,-422.992574,9
61613,CC(OC1CC1O)C#N,4.3447,72.88,-0.2432,0.0086,0.2518,0.144691,34.949,-439.061504,-439.051698,-439.050754,-439.097019,9
61614,CC1CC1CC(N)C#N,4.9302,83.41,-0.2565,0.0273,0.2837,0.182392,36.93,-383.266208,-383.256095,-383.255151,-383.301726,9
61615,CC1CC1CC(O)C#C,1.3182,85.27,-0.2559,0.0348,0.2907,0.179763,38.26,-387.038675,-387.02826,-387.027316,-387.074702,9
61616,CC1CC1CC(O)C#N,3.7061,80.08,-0.278,0.0144,0.2923,0.169444,36.214,-403.145525,-403.135465,-403.134521,-403.181449,9
61617,CC1CN1CC(N)C#N,5.1518,80.54,-0.2434,0.0275,0.2709,0.170523,35.928,-399.301571,-399.291662,-399.290718,-399.337055,9
61618,CC1CN1CC(O)C#C,2.2758,82.44,-0.2254,0.0332,0.2586,0.167926,37.309,-403.073666,-403.063476,-403.062532,-403.109142,9
61619,CC1CN1CC(O)C#N,3.9287,77.33,-0.241,0.0125,0.2536,0.157573,35.263,-419.180009,-419.170189,-419.169245,-419.215341,9
61620,CC1NC1CC(N)C#N,5.6435,80.34,-0.2441,0.0332,0.2772,0.171456,35.82,-399.31131,-399.301468,-399.300523,-399.346659,9
61621,CC1NC1CC(O)C#C,3.7289,81.74,-0.2426,0.0498,0.2923,0.169785,36.093,-403.0859,-403.076318,-403.075374,-403.120632,9
61622,CC1NC1CC(O)C#N,6.7209,76.52,-0.2682,0.0297,0.2979,0.159393,34.023,-419.193772,-419.184531,-419.183587,-419.228475,9
61623,CC1OC1CC(N)C#N,2.7692,76.94,-0.2662,0.0266,0.2928,0.158032,35.473,-419.194851,-419.184844,-419.1839,-419.230638,9
61624,CC1OC1CC(O)C#C,1.4312,77.87,-0.2561,0.0256,0.2818,0.155641,36.67,-422.966612,-422.956434,-422.955489,-423.002665,9
61625,CC1OC1CC(O)C#N,5.4802,72.73,-0.2841,0.0205,0.3047,0.146495,33.579,-439.074946,-439.065744,-439.0648,-439.109493,9
61626,CN1CC1CC(N)C#N,1.9344,80.62,-0.2317,0.0243,0.256,0.170745,35.864,-399.299624,-399.289735,-399.288791,-399.335017,9
61627,CN1CC1CC(O)C#C,2.3735,82.1,-0.2242,0.0287,0.2529,0.168115,37.184,-403.070482,-403.060353,-403.059408,-403.10598,9
61628,CN1CC1CC(O)C#N,2.8165,76.96,-0.2367,0.0077,0.2444,0.1578,35.126,-419.176556,-419.166803,-419.165858,-419.211867,9
61629,NC(CC1CC1O)C#N,4.1184,76.67,-0.2641,0.0342,0.2983,0.159018,35.561,-419.193548,-419.183771,-419.182827,-419.228959,9
61630,OC(CC1CC1O)C#C,2.0172,78.24,-0.2526,0.0375,0.2901,0.156344,36.926,-422.963682,-422.953658,-422.952714,-422.999175,9
61631,OC(CC1CC1O)C#N,4.8278,72.98,-0.2694,0.0174,0.2868,0.146107,34.811,-439.070786,-439.061156,-439.060211,-439.106086,9
61632,CC(CC1CC1C)C=O,2.8832,87.27,-0.243,-0.0175,0.2255,0.203249,38.373,-388.294309,-388.283593,-388.282648,-388.331297,9
61633,CC(CC1CC1O)C=O,4.1362,80.03,-0.2414,-0.0157,0.2257,0.179746,37.051,-424.216759,-424.20642,-424.205476,-424.253219,9
61634,CC(CC1CN1C)C=O,1.4238,83.36,-0.225,-0.0231,0.2019,0.191505,37.226,-404.327196,-404.316805,-404.315861,-404.363614,9
61635,CC(CC1OC1C)C=O,1.3218,79.96,-0.251,-0.0215,0.2295,0.179078,36.697,-424.224988,-424.214582,-424.213638,-424.261692,9
61636,CC(CN1CC1C)C=O,2.0249,83.63,-0.2257,-0.0191,0.2066,0.191331,37.35,-404.330976,-404.320539,-404.319595,-404.367317,9
61637,CC(OC1CC1C)C=O,2.7016,80.11,-0.2494,-0.0277,0.2218,0.178652,37.002,-424.214707,-424.204297,-424.203352,-424.251226,9
61638,CC(OC1CC1O)C=O,2.4408,72.71,-0.2394,-0.0353,0.2042,0.155173,35.643,-460.134832,-460.124841,-460.123896,-460.170805,9
61639,CC1CC1CC(O)C=O,2.2345,80.61,-0.2596,-0.0366,0.223,0.18016,36.46,-424.223526,-424.213502,-424.212558,-424.259299,9
61640,CC1CC1CN(C)C=O,4.124,85.08,-0.2374,0.034,0.2715,0.193188,36.893,-404.362763,-404.352446,-404.351502,-404.398954,9
61641,CC1CN1CC(O)C=O,3.0634,77.01,-0.2353,-0.0312,0.2041,0.168534,35.456,-440.259352,-440.249532,-440.248588,-440.294831,9
61642,CC1NC1CC(O)C=O,1.7513,77.02,-0.249,-0.0381,0.211,0.168923,35.614,-440.268221,-440.25833,-440.257386,-440.303967,9
61643,CC1NC1CN(C)C=O,4.2851,81.94,-0.2347,0.0336,0.2683,0.181814,36.108,-420.406849,-420.396579,-420.395634,-420.443418,9
61644,CC1OC1CC(O)C=O,2.4134,73.18,-0.2616,-0.0435,0.2181,0.155999,34.926,-460.151063,-460.141218,-460.140273,-460.187009,9
61645,CC1OC1CN(C)C=O,4.4358,78.41,-0.2423,0.0294,0.2716,0.168898,35.412,-440.289923,-440.279745,-440.278801,-440.326292,9
61646,CN(CC1CC1O)C=O,4.2401,77.22,-0.237,0.0357,0.2727,0.169707,35.505,-440.285748,-440.275788,-440.274843,-440.321774,9
61647,CN(CC1CN1C)C=O,3.8498,81.88,-0.2364,0.0293,0.2657,0.181494,35.832,-420.392836,-420.38283,-420.381886,-420.428435,9
61648,CN1CC1CC(O)C=O,2.6134,77.29,-0.228,-0.0411,0.1868,0.168413,35.452,-440.254675,-440.244851,-440.243907,-440.290238,9
61649,OC(CC1CC1O)C=O,3.3142,73.34,-0.257,-0.0321,0.2249,0.156789,35.137,-460.14856,-460.138875,-460.137931,-460.183984,9
61650,CC(CC1CCC1)C#C,0.7745,92.46,-0.2553,0.0576,0.3129,0.204425,37.86,-351.116946,-351.106823,-351.105879,-351.152603,9
61651,CC(CC1CCC1)C#N,4.2336,87.11,-0.2991,0.0388,0.3379,0.194282,35.738,-367.226248,-367.216495,-367.215551,-367.261689,9
61652,CC(CC1CCO1)C#C,1.8718,85.24,-0.2459,0.0567,0.3026,0.180774,36.08,-387.041613,-387.031662,-387.030718,-387.077498,9
61653,CC(CC1CCO1)C#N,4.6913,79.9,-0.2593,0.0382,0.2975,0.170623,33.948,-403.150928,-403.141336,-403.140392,-403.186714,9
61654,CC(CC1COC1)C#C,1.4398,84.43,-0.2456,0.0504,0.2961,0.180774,35.969,-387.034834,-387.024928,-387.023984,-387.070411,9
61655,CC(CC1COC1)C#N,2.8474,79.19,-0.2557,0.0311,0.2868,0.170578,33.877,-403.143229,-403.133679,-403.132735,-403.178654,9
61656,CC(CN1CCC1)C#N,4.3651,84.5,-0.2298,0.0397,0.2695,0.182717,34.629,-383.264794,-383.255214,-383.254269,-383.299963,9
61657,CC(NC1CCC1)C#N,4.4302,84.39,-0.2347,0.0301,0.2648,0.182631,35.391,-383.264945,-383.255324,-383.25438,-383.300204,9
61658,CC(NC1COC1)C#N,2.9607,76.51,-0.2476,0.0213,0.2688,0.158718,33.603,-419.181203,-419.171724,-419.170779,-419.216654,9
61659,CC(OC1CCC1)C#C,1.2663,86.24,-0.248,0.0396,0.2876,0.180082,36.398,-387.036813,-387.026979,-387.026034,-387.072439,9
61660,CC(OC1CCC1)C#N,3.4091,80.24,-0.273,0.0209,0.2939,0.16993,34.366,-403.147732,-403.138213,-403.137269,-403.183081,9
61661,CC(OC1COC1)C#C,2.1988,78.35,-0.2489,0.031,0.2799,0.156247,34.585,-422.952498,-422.942848,-422.941904,-422.988031,9
61662,CC(OC1COC1)C#N,3.6012,73.15,-0.2603,0.0099,0.2702,0.145881,32.589,-439.058325,-439.048988,-439.048044,-439.093892,9
61663,NC(CC1CCC1)C#N,2.9417,83.99,-0.267,0.0293,0.2963,0.183506,35.217,-383.269789,-383.260194,-383.25925,-383.305003,9
61664,NC(CC1CCO1)C#N,3.5842,76.7,-0.2525,0.028,0.2805,0.159817,33.481,-419.194503,-419.185071,-419.184127,-419.22992,9
61665,NC(CC1COC1)C#N,1.7175,76.19,-0.2482,0.0209,0.2692,0.159864,33.353,-419.1877,-419.178323,-419.177379,-419.222831,9
61666,NC(CN1CCC1)C#N,5.0461,81.02,-0.2368,0.0262,0.263,0.171898,34.083,-399.305917,-399.296492,-399.295548,-399.3409,9
61667,OC(CC1CCC1)C#C,1.2191,85.43,-0.2614,0.0336,0.295,0.180877,36.54,-387.04095,-387.031126,-387.030182,-387.076195,9
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61774,CC(NC=O)C(C)C#N,5.687,76.79,-0.2672,0.0097,0.2769,0.157949,36.119,-419.257449,-419.247206,-419.246262,-419.29303,9
61775,CC(NC=O)C(N)C#N,5.8244,73.59,-0.2567,0.0109,0.2676,0.146605,35.856,-435.295242,-435.284974,-435.284029,-435.331781,9
61776,CC(NC=O)C(O)C#C,3.5385,75.75,-0.2503,0.0146,0.2649,0.144739,36.649,-439.073694,-439.063386,-439.062441,-439.109939,9
61777,CC(NC=O)C(O)C#N,4.0872,70.66,-0.2648,-0.0058,0.2591,0.134282,34.699,-455.177982,-455.168004,-455.16706,-455.214105,9
61778,CC(OC=N)C(C)C#C,3.4954,83.64,-0.2579,0.0235,0.2814,0.167334,38.029,-403.118519,-403.107843,-403.106899,-403.154828,9
61779,CC(OC=N)C(C)C#N,6.2109,78.53,-0.273,0.0121,0.2851,0.157038,35.978,-419.226161,-419.215825,-419.214881,-419.26233,9
61780,CC(OC=N)C(N)C#N,4.3434,75.14,-0.2662,0.0161,0.2823,0.146102,35.689,-435.26884,-435.258553,-435.257609,-435.305149,9
61781,CC(OC=N)C(O)C#C,3.7053,76.18,-0.2544,0.0182,0.2726,0.143604,36.982,-439.040811,-439.03031,-439.029365,-439.076988,9
61782,CC(OC=N)C(O)C#N,4.2141,71.41,-0.2707,-0.0024,0.2683,0.133188,34.964,-455.145474,-455.135326,-455.134382,-455.181593,9
61783,CC(OC=O)C(C)C#C,3.957,78.77,-0.2701,0.007,0.277,0.15509,37.02,-423.022295,-423.011792,-423.010848,-423.058609,9
61784,CC(OC=O)C(C)C#N,5.7469,73.73,-0.2903,-0.0053,0.285,0.144765,34.992,-439.129277,-439.119109,-439.118164,-439.165449,9
61785,CC(OC=O)C(N)C#N,6.4928,70.22,-0.2748,-0.0021,0.2728,0.13381,34.726,-455.16838,-455.158361,-455.157417,-455.204159,9
61786,CC(OC=O)C(O)C#C,3.6348,71.48,-0.2756,0.0061,0.2817,0.131443,35.922,-458.9448,-458.934515,-458.933571,-458.980693,9
61787,CC(OC=O)C(O)C#N,5.0866,66.81,-0.2911,-0.0107,0.2803,0.120978,33.932,-475.048242,-475.038289,-475.037345,-475.08421,9
61788,OC(CC=O)C(O)C#C,4.3658,71.86,-0.2425,-0.019,0.2235,0.131436,36.1,-458.924025,-458.913752,-458.912808,-458.960088,9
61789,OC(CC=O)C(O)C#N,3.4548,66.68,-0.26,-0.031,0.2289,0.120876,34.204,-475.028232,-475.01828,-475.017336,-475.064014,9
61790,CC(C=O)C(O)CC=O,1.675,73.31,-0.2482,-0.0348,0.2134,0.154575,36.625,-460.175784,-460.165028,-460.164084,-460.213242,9
61791,CC(C=O)N(C)CC=O,0.612,76.89,-0.2362,-0.0412,0.195,0.166139,37.001,-440.282252,-440.271496,-440.270551,-440.319043,9
61792,CC(CC=O)C(C)C=O,3.4083,80.36,-0.2526,-0.0334,0.2192,0.178029,37.834,-424.250308,-424.239309,-424.238365,-424.288348,9
61793,CC(CC=O)C(O)C=O,3.0649,73.45,-0.2542,-0.0503,0.2039,0.154882,35.914,-460.181146,-460.170783,-460.169839,-460.217692,9
61794,CC(CC=O)N(C)C=O,3.918,77.58,-0.2472,-0.0333,0.2139,0.167839,36.504,-440.318105,-440.307406,-440.306462,-440.355736,9
61795,CC(NC=O)C(C)C=O,3.833,76.69,-0.249,-0.0248,0.2242,0.168031,36.965,-440.327489,-440.316884,-440.31594,-440.363909,9
61796,CC(NC=O)C(O)C=O,1.5356,70.78,-0.2567,-0.0498,0.2069,0.145114,34.884,-476.25768,-476.247705,-476.246761,-476.293934,9
61797,CC(OC=N)C(C)C=O,4.1942,78.44,-0.2508,-0.0271,0.2238,0.16712,37.026,-440.296658,-440.28584,-440.284896,-440.334403,9
61798,CC(OC=N)C(O)C=O,2.2535,71.71,-0.2678,-0.0456,0.2223,0.144215,35.049,-476.225847,-476.215783,-476.214839,-476.261927,9
61799,CC(OC=O)C(C)C=O,3.6924,73.64,-0.2571,-0.0333,0.2239,0.154796,36.045,-460.199903,-460.189214,-460.18827,-460.238253,9
61800,CC(OC=O)C(O)C=O,1.9836,66.97,-0.2834,-0.0525,0.2309,0.131975,34.054,-496.128492,-496.118618,-496.117674,-496.164357,9
61801,OC(CC=O)C(O)C=O,2.1459,66.48,-0.249,-0.0533,0.1957,0.132004,34.062,-496.109745,-496.099933,-496.098989,-496.14566,9
61802,CC(CC=O)C1(C)CC1,2.7992,86.51,-0.2462,-0.0189,0.2273,0.203053,38.542,-388.293213,-388.282775,-388.281831,-388.329213,9
61803,CC(CC=O)C1(C)CO1,2.953,79.29,-0.2499,-0.0215,0.2284,0.178781,37.072,-424.222966,-424.212587,-424.211643,-424.259142,9
61804,CC(CC=O)C1(O)CC1,2.0297,79.55,-0.2488,-0.0216,0.2272,0.179198,37.535,-424.219383,-424.209123,-424.208179,-424.255328,9
61805,CC(NC=O)C1(C)CC1,3.5766,82.92,-0.2479,0.0314,0.2793,0.192898,37.836,-404.372355,-404.362141,-404.361197,-404.407609,9
61806,CC(NC=O)C1(C)CN1,2.9454,79.32,-0.2423,0.0197,0.262,0.181792,36.769,-420.411344,-420.401349,-420.400405,-420.446689,9
61807,CC(NC=O)C1(C)CO1,2.6116,76.27,-0.2503,0.0305,0.2808,0.169122,35.87,-440.298901,-440.289072,-440.288128,-440.334251,9
61808,CC(NC=O)C1(O)CC1,3.5196,76.38,-0.2457,0.0358,0.2815,0.169144,36.524,-440.299431,-440.289503,-440.288559,-440.335038,9
61809,CC(OC=N)C1(C)CO1,4.1751,77.91,-0.257,0.0212,0.2782,0.167916,36.164,-440.26523,-440.255097,-440.254153,-440.301178,9
61810,CC(OC=N)C1(O)CC1,2.6381,77.82,-0.258,0.0222,0.2802,0.168282,36.659,-440.26641,-440.256373,-440.255428,-440.302069,9
61811,CC(OC=O)C1(C)CC1,4.0766,80.03,-0.2731,0.0115,0.2846,0.179859,36.791,-424.24649,-424.236372,-424.235428,-424.282056,9
61812,CC(OC=O)C1(C)CN1,3.546,76.51,-0.2491,-0.0005,0.2487,0.168731,35.774,-440.287408,-440.277441,-440.276497,-440.323166,9
61813,CC(OC=O)C1(C)CO1,4.203,73.03,-0.2707,0.0037,0.2743,0.155608,35.173,-460.168969,-460.15899,-460.158046,-460.205084,9
61814,CC(OC=O)C1(O)CC1,3.5504,72.99,-0.2728,0.0047,0.2775,0.156014,35.686,-460.169965,-460.160099,-460.159155,-460.205505,9
61815,CC1(CC1)C(O)CC=O,3.4329,79.59,-0.2424,-0.0193,0.2231,0.179242,37.571,-424.221535,-424.211179,-424.210235,-424.257485,9
61816,CC1(CN1)C(O)CC=O,4.0231,76.1,-0.2468,-0.015,0.2318,0.168116,36.493,-440.265414,-440.255282,-440.254337,-440.301244,9
61817,CC1(CO1)C(O)CC=O,3.2385,72.29,-0.2449,-0.0212,0.2237,0.156016,35.192,-460.150698,-460.140943,-460.139999,-460.186143,9
61818,OC(CC=O)C1(O)CC1,2.7747,72.69,-0.2495,-0.0209,0.2286,0.155478,36.358,-460.148405,-460.138383,-460.137439,-460.183962,9
61819,CC(CC=O)C1CC1C,2.9266,87.04,-0.2458,-0.0186,0.2272,0.203041,38.394,-388.295479,-388.284847,-388.283903,-388.332022,9
61820,CC(CC=O)C1CC1O,4.2886,79.92,-0.2407,-0.0135,0.2273,0.179526,37.098,-424.219483,-424.209167,-424.208223,-424.255658,9
61821,CC(CC=O)C1CN1C,2.4514,83.8,-0.2308,-0.0231,0.2076,0.191156,37.444,-404.326179,-404.315653,-404.314709,-404.362748,9
61822,CC(CC=O)C1OC1C,2.4181,79.95,-0.2529,-0.025,0.2279,0.178828,36.871,-424.222852,-424.212347,-424.211403,-424.259631,9
61823,CC(CC=O)N1CC1C,3.7774,83.82,-0.2228,-0.0118,0.211,0.191322,37.504,-404.326401,-404.315999,-404.315054,-404.36314,9
61824,CC(NC=O)C1CC1C,3.5325,83.57,-0.2481,0.0337,0.2818,0.192918,37.614,-404.370729,-404.360315,-404.359371,-404.406984,9
61825,CC(NC=O)C1CC1O,4.2725,76.5,-0.2498,0.0273,0.2771,0.169357,36.229,-440.293265,-440.283214,-440.28227,-440.329361,9
61826,CC(NC=O)C1CN1C,2.922,80.36,-0.2276,0.0287,0.2562,0.181148,36.616,-420.401496,-420.391276,-420.390331,-420.43752,9
61827,CC(NC=O)C1NC1C,4.0155,80.2,-0.2449,0.0313,0.2762,0.181759,36.718,-420.414229,-420.404035,-420.40309,-420.450047,9
61828,CC(NC=O)C1OC1C,3.0634,76.24,-0.2542,0.0245,0.2787,0.168847,36.048,-440.297981,-440.287841,-440.286897,-440.333847,9
61829,CC(OC=N)C1CC1O,2.6703,78.05,-0.2606,0.0222,0.2828,0.168904,36.004,-440.265117,-440.25512,-440.254175,-440.30113,9
61830,CC(OC=N)C1OC1C,2.4842,78.39,-0.2612,0.0212,0.2823,0.167978,36.003,-440.265963,-440.255677,-440.254732,-440.302746,9
61831,CC(OC=O)C1CC1C,4.1672,80.47,-0.2709,0.0122,0.283,0.179978,36.53,-424.244565,-424.234299,-424.233355,-424.280985,9
61832,CC(OC=O)C1CC1O,5.6371,73.31,-0.2605,0.0194,0.2799,0.15674,35.221,-460.168526,-460.158705,-460.157761,-460.203793,9
61833,CC(OC=O)C1CN1C,4.3831,77.41,-0.239,0.0061,0.245,0.168143,35.554,-440.274279,-440.264184,-440.26324,-440.310332,9
61834,CC(OC=O)C1NC1C,3.6607,77.09,-0.2612,0.0104,0.2716,0.168647,35.694,-440.287856,-440.277689,-440.276744,-440.324535,9
61835,CC(OC=O)C1OC1C,2.6035,73.47,-0.2766,0.004,0.2807,0.155723,35.002,-460.169736,-460.159623,-460.158679,-460.206624,9
61836,CC1CC1C(O)CC=O,3.6427,80.12,-0.2404,-0.0183,0.222,0.179314,37.36,-424.220807,-424.210244,-424.2093,-424.257628,9
61837,CC1NC1C(O)CC=O,3.6311,77.0,-0.2452,-0.0175,0.2277,0.168113,36.399,-440.264654,-440.254282,-440.253338,-440.301278,9
61838,CC1OC1C(O)CC=O,2.6889,73.24,-0.2528,-0.023,0.2298,0.155309,35.651,-460.147106,-460.136859,-460.135915,-460.183583,9
61839,CN(CC=O)C1CC1O,3.8935,77.36,-0.2102,-0.0229,0.1873,0.167913,36.188,-440.240625,-440.230602,-440.229658,-440.27641,9
61840,CN1CC1C(O)CC=O,2.2529,77.27,-0.2341,-0.0232,0.211,0.167737,36.238,-440.251386,-440.241121,-440.240177,-440.287631,9
61841,OC(CC=O)C1CC1O,2.4875,72.61,-0.236,-0.0296,0.2064,0.156755,35.071,-460.145084,-460.135475,-460.134531,-460.180453,9
61842,CC(CC=O)C1CCC1,2.8689,87.15,-0.2462,-0.0182,0.228,0.20413,36.72,-388.297095,-388.286957,-388.286013,-388.333167,9
61843,CC(CC=O)C1CCO1,3.7155,80.0,-0.2456,-0.0173,0.2283,0.180418,34.98,-424.221444,-424.21148,-424.210536,-424.257684,9
61844,CC(CC=O)C1COC1,1.0597,79.32,-0.2516,-0.0257,0.2259,0.180347,34.891,-424.214227,-424.204231,-424.203287,-424.250667,9
61845,CC(NC=O)C1CCC1,3.5722,83.53,-0.2465,0.0334,0.2799,0.194063,35.944,-404.372184,-404.362296,-404.361352,-404.407943,9
61846,CC(NC=O)C1CCO1,2.9197,76.37,-0.2496,0.0319,0.2815,0.170593,33.882,-440.29743,-440.287893,-440.286949,-440.333283,9
61847,CC(NC=O)C1COC1,4.7913,75.88,-0.2426,0.0246,0.2672,0.170353,34.086,-440.289155,-440.279444,-440.2785,-440.325066,9
61848,CC(OC=N)C1CCO1,3.5355,77.73,-0.2472,0.0225,0.2698,0.169762,33.936,-440.264175,-440.254575,-440.253631,-440.29977,9
61849,CC(OC=N)C1COC1,2.8307,77.82,-0.252,0.0198,0.2718,0.169495,34.031,-440.259307,-440.249512,-440.248568,-440.295679,9
61850,CC(OC=O)C1CCC1,4.176,80.62,-0.2727,0.0124,0.2852,0.18101,34.896,-424.246221,-424.23641,-424.235466,-424.282725,9
61851,CC(OC=O)C1CCO1,3.7837,72.96,-0.255,0.0048,0.2598,0.157517,32.941,-460.167734,-460.158284,-460.157339,-460.203398,9
61852,CC(OC=O)C1COC1,3.4084,72.98,-0.2578,0.0029,0.2607,0.157236,33.039,-460.16276,-460.153117,-460.152173,-460.199353,9
61853,CN(CC=O)C1COC1,1.0052,76.28,-0.2284,-0.031,0.1975,0.168762,34.01,-440.242651,-440.232897,-440.231953,-440.278846,9
61854,OC(CC=O)C1CCC1,3.2963,80.14,-0.2426,-0.0198,0.2227,0.180742,35.447,-424.221883,-424.21206,-424.211115,-424.257645,9
61855,OC(CC=O)C1CCO1,3.2773,72.84,-0.248,-0.0196,0.2284,0.156816,33.793,-460.145894,-460.136159,-460.135215,-460.181972,9
61856,OC(CC=O)C1COC1,3.3243,72.16,-0.2449,-0.0194,0.2255,0.157589,33.154,-460.139177,-460.12983,-460.128886,-460.174592,9
61857,CC(=O)CC(O)CC=O,2.698,73.59,-0.2459,-0.0326,0.2134,0.154619,36.593,-460.189701,-460.179035,-460.178091,-460.227036,9
61858,CC(CC(C)=O)NC=O,4.1614,77.32,-0.2453,-0.0332,0.2121,0.168535,36.595,-440.340563,-440.330183,-440.329239,-440.376951,9
61859,CC(CC(C)=O)OC=N,3.7933,78.36,-0.2516,-0.0209,0.2307,0.167072,37.154,-440.312057,-440.301285,-440.30034,-440.349344,9
61860,CC(CC(C)=O)OC=O,5.2948,73.66,-0.259,-0.0253,0.2337,0.154808,36.157,-460.215985,-460.205409,-460.204465,-460.252975,9
61861,CC(CC(N)=O)NC=O,5.3736,73.91,-0.2398,0.0104,0.2502,0.158614,36.004,-456.414087,-456.403973,-456.403029,-456.449998,9
61862,CC(CC(N)=O)OC=N,3.5565,74.65,-0.2516,0.0195,0.2711,0.157223,36.603,-456.384021,-456.373536,-456.372592,-456.420963,9
61863,CC(CC(N)=O)OC=O,5.2453,70.01,-0.2606,0.0147,0.2753,0.144966,35.631,-476.287906,-476.277633,-476.276689,-476.324376,9
61864,CC(CC([O-])=O)NC=[NH2+],8.0512,77.0,-0.2374,0.0062,0.2436,0.158527,35.687,-456.395329,-456.385528,-456.384584,-456.430398,9
61865,CC(CC=O)CC(C)=O,3.596,80.31,-0.246,-0.0244,0.2216,0.177807,38.002,-424.265706,-424.254652,-424.253707,-424.303447,9
61866,CC(CC=O)CC(N)=O,4.654,76.67,-0.2463,-0.0206,0.2257,0.167577,37.685,-440.337401,-440.32641,-440.325466,-440.375245,9
61867,CC(CC=O)NC(C)=O,4.2129,77.04,-0.243,-0.014,0.229,0.167488,37.369,-440.337526,-440.32662,-440.325676,-440.375262,9
61868,CC(CC=O)NC(N)=O,1.6514,73.51,-0.2502,-0.0233,0.2269,0.157286,36.713,-456.399418,-456.389013,-456.388069,-456.436037,9
61869,CC(CC=O)OC(C)=N,3.4023,77.83,-0.2457,-0.0207,0.2249,0.167306,36.953,-440.313054,-440.302371,-440.301426,-440.350132,9
61870,CC(CC=O)OC(C)=O,2.875,73.44,-0.2524,-0.0268,0.2256,0.154802,36.114,-460.217684,-460.207002,-460.206058,-460.255183,9
61871,CC(CC=O)OC(N)=O,3.8906,69.63,-0.2493,-0.0239,0.2254,0.144546,35.757,-476.282373,-476.27204,-476.271096,-476.319064,9
61872,CC(=O)CN(C)CC=O,1.191,77.26,-0.2379,-0.038,0.1999,0.166254,36.976,-440.292126,-440.281285,-440.280341,-440.32963,9
61873,CN(CC=O)CC(=O)N,1.811,73.75,-0.2393,-0.0378,0.2015,0.156554,36.285,-456.367783,-456.357399,-456.356455,-456.404248,9
61874,NC(=O)CC(O)CC=O,1.1552,69.97,-0.2433,-0.0318,0.2115,0.145049,35.612,-476.264592,-476.254454,-476.25351,-476.301061,9
61875,CC(CC1CC1)NC=O,3.5531,83.86,-0.2471,0.0344,0.2815,0.193408,36.844,-404.368816,-404.358612,-404.357668,-404.405609,9
61876,CC(CC1CC1)OC=O,3.9921,80.49,-0.2738,0.0113,0.2851,0.180441,35.838,-424.244019,-424.233929,-424.232985,-424.280621,9
61877,CC(CC1CO1)NC=O,4.6112,76.94,-0.2433,0.0348,0.2781,0.169938,34.835,-440.293771,-440.284102,-440.283158,-440.32899,9
61878,CC(CC1CO1)OC=N,4.0501,78.05,-0.2604,0.02,0.2804,0.168673,35.111,-440.261362,-440.25135,-440.250405,-440.297771,9
61879,CC(CC1CO1)OC=O,3.8711,73.18,-0.2718,0.0029,0.2747,0.156447,34.11,-460.164731,-460.154881,-460.153937,-460.201161,9
61880,CC(CC=O)CC1CC1,2.8235,87.29,-0.2468,-0.0191,0.2276,0.203445,37.692,-388.293268,-388.28275,-388.281806,-388.330231,9
61881,CC(CC=O)CC1CO1,3.5829,80.29,-0.2494,-0.0217,0.2276,0.179462,35.962,-424.216152,-424.205899,-424.204955,-424.252792,9
61882,CC(CC=O)CN1CC1,3.3448,84.64,-0.24,-0.0197,0.2204,0.191599,36.64,-404.328168,-404.317838,-404.316894,-404.364778,9
61883,CC(CC=O)OC1CC1,3.254,80.56,-0.2386,-0.0176,0.221,0.179029,36.447,-424.213709,-424.203456,-424.202512,-424.250436,9
61884,CC(CN1CC1)NC=O,4.35,81.58,-0.2414,0.0337,0.2752,0.182133,35.452,-420.404511,-420.394733,-420.393789,-420.439914,9
61885,CC(CN1CC1)OC=O,5.2267,77.84,-0.249,0.0214,0.2704,0.168927,34.681,-440.277113,-440.267374,-440.26643,-440.312627,9
61886,CN(CC=O)CC1CN1,2.5698,81.12,-0.2315,-0.0278,0.2037,0.1808,35.591,-420.363651,-420.353646,-420.352702,-420.399546,9
61887,CN(CC=O)CC1CO1,3.1531,77.53,-0.2304,-0.0268,0.2036,0.16784,34.984,-440.246371,-440.236349,-440.235405,-440.282524,9
61888,OC(CC=O)CC1CC1,3.3036,80.39,-0.2424,-0.02,0.2223,0.179934,36.491,-424.219444,-424.209223,-424.208279,-424.256008,9
61889,OC(CC=O)CC1CN1,3.173,76.73,-0.2441,-0.0198,0.2243,0.169341,35.149,-440.261736,-440.251861,-440.250917,-440.297721,9
61890,OC(CC=O)CC1CO1,4.7745,73.31,-0.2406,-0.0156,0.225,0.156645,34.235,-460.145412,-460.135693,-460.134748,-460.181487,9
61891,OC(CC=O)CN1CC1,4.3845,77.77,-0.2415,-0.0155,0.226,0.168796,34.886,-440.257266,-440.24742,-440.246476,-440.293511,9
61892,CC(=O)C(O)CCC#C,2.6302,78.92,-0.2592,-0.0315,0.2277,0.155073,37.322,-423.016744,-423.00622,-423.005276,-423.053229,9
61893,CC(=O)C(O)CCC#N,3.9708,73.71,-0.2811,-0.0424,0.2387,0.144917,35.142,-439.12528,-439.11517,-439.114226,-439.161484,9
61894,CC(CCC#C)C(C)=O,2.8206,85.47,-0.2423,-0.0127,0.2296,0.178319,39.146,-387.084943,-387.07382,-387.072876,-387.122438,9
61895,CC(CCC#C)C(N)=O,3.4257,82.02,-0.2441,0.029,0.2731,0.167952,38.865,-403.157554,-403.146435,-403.145491,-403.195348,9
61896,CC(CCC#N)C(C)=O,5.691,80.34,-0.2535,-0.0229,0.2306,0.168137,37.012,-403.19345,-403.182718,-403.181773,-403.230649,9
61897,CC(CCC#N)C(N)=O,5.8427,76.9,-0.2552,0.0176,0.2728,0.157856,36.667,-419.265921,-419.25525,-419.254305,-419.303605,9
61898,CC([NH2+]CC#C)C([O-])=O,4.7746,74.82,-0.2505,0.01,0.2604,0.145564,35.253,-439.077849,-439.067929,-439.066985,-439.113765,9
61899,CC(NCC#N)C(C)=O,5.9411,77.42,-0.2427,-0.028,0.2147,0.156599,36.392,-419.228073,-419.217549,-419.216605,-419.264687,9
61900,CC(NCC#N)C(N)=O,6.5211,73.84,-0.2411,0.013,0.2541,0.146623,35.846,-435.300193,-435.289949,-435.289005,-435.336507,9
61901,CC(OCC#C)C(C)=O,2.3797,78.87,-0.2452,-0.0165,0.2287,0.15377,37.636,-422.999467,-422.988624,-422.98768,-423.036896,9
61902,CC(OCC#C)C(N)=O,2.7941,73.93,-0.2373,0.0221,0.2594,0.144545,36.765,-439.075608,-439.06532,-439.064376,-439.111738,9
61903,CC(OCC#N)C(C)=O,3.3441,73.14,-0.2549,-0.0262,0.2287,0.143716,35.505,-439.104901,-439.094526,-439.093582,-439.142647,9
61904,CC(OCC#N)C(N)=O,4.7921,69.15,-0.252,0.0004,0.2524,0.134185,34.745,-455.180582,-455.170664,-455.16972,-455.216503,9
61905,CC(=O)N(C)CCC#C,3.7106,83.26,-0.237,0.0284,0.2654,0.167948,37.843,-403.147336,-403.136498,-403.135553,-403.184234,9
61906,CN(CCC#C)C(=O)N,3.9779,79.39,-0.2336,0.052,0.2856,0.157664,37.207,-419.210183,-419.199689,-419.198745,-419.246515,9
61907,CC(=O)N(C)CCC#N,6.1395,78.06,-0.2531,0.0151,0.2682,0.157657,35.771,-419.255707,-419.245222,-419.244277,-419.292467,9
61908,CN(CCC#N)C(=O)N,6.6478,74.27,-0.2498,0.0347,0.2844,0.147414,35.127,-435.318824,-435.308683,-435.307738,-435.355021,9
61909,NC(=O)C(O)CCC#C,3.8763,75.03,-0.2563,0.012,0.2683,0.144875,36.974,-439.08874,-439.078399,-439.077455,-439.12493,9
61910,NC(=O)C(O)CCC#N,4.9998,69.97,-0.2792,0.0,0.2792,0.134773,34.751,-455.197443,-455.187553,-455.186608,-455.23331,9
61911,[NH3+]C(CCC#C)C([O-])=O,4.8735,74.25,-0.2533,0.0115,0.2648,0.146211,35.397,-439.086106,-439.076281,-439.075337,-439.121777,9
61912,[NH3+]C(CCC#N)C([O-])=O,5.7041,69.28,-0.2654,-0.0015,0.2639,0.135967,33.334,-455.193323,-455.183872,-455.182927,-455.228811,9
61913,CC(CCC#C)C1CC1,0.872,92.45,-0.2554,0.0591,0.3145,0.203524,39.019,-351.115932,-351.105384,-351.10444,-351.152141,9
61914,CC(CCC#C)C1CO1,2.1886,85.33,-0.2581,0.0566,0.3146,0.179604,37.281,-387.038517,-387.02817,-387.027225,-387.074763,9
61915,CC(CCC#C)N1CC1,1.9289,89.56,-0.2282,0.064,0.2922,0.191822,38.035,-367.148683,-367.138353,-367.137408,-367.184784,9
61916,CC(CCC#N)C1CC1,4.2844,87.33,-0.2864,0.0388,0.3253,0.193355,36.878,-367.225126,-367.21496,-367.214016,-367.261153,9
61917,CC(CCC#N)C1CO1,5.3232,80.18,-0.2755,0.0361,0.3115,0.169438,35.141,-403.147226,-403.137264,-403.13632,-403.18328,9
61918,CC(CCC#N)N1CC1,5.2015,84.47,-0.2413,0.0446,0.2858,0.181681,35.872,-383.258596,-383.248656,-383.247712,-383.294521,9
61919,CC(NCC#N)C1CC1,4.4297,84.15,-0.2419,0.0261,0.268,0.182244,36.13,-383.256687,-383.246738,-383.245794,-383.292566,9
61920,CC(NCC#N)C1CN1,4.9958,80.82,-0.2486,0.0209,0.2695,0.170769,35.251,-399.297998,-399.288094,-399.28715,-399.333993,9
61921,CC(NCC#N)C1CO1,4.606,76.6,-0.2457,0.0224,0.2681,0.158279,34.292,-419.182403,-419.172754,-419.17181,-419.217813,9
61922,CC(OCC#C)C1CC1,1.2829,86.06,-0.2512,0.0364,0.2876,0.179232,37.447,-387.030107,-387.019774,-387.01883,-387.066401,9
61923,CC(OCC#C)C1CN1,2.5558,81.62,-0.2376,0.0249,0.2625,0.168559,36.193,-403.071552,-403.061477,-403.060533,-403.107565,9
61924,CC(OCC#C)C1CO1,2.4052,78.28,-0.253,0.0291,0.2821,0.155396,35.531,-422.950504,-422.940436,-422.939492,-422.986964,9
61925,CC(OCC#N)C1CC1,3.2777,79.41,-0.2794,0.0133,0.2926,0.1692,35.349,-403.138817,-403.128935,-403.127991,-403.175022,9
61926,CC(OCC#N)C1CN1,2.8163,75.71,-0.2459,0.0021,0.248,0.158516,34.097,-419.178426,-419.168835,-419.16789,-419.214182,9
61927,CC(OCC#N)C1CO1,2.8628,72.48,-0.2757,0.0048,0.2806,0.145435,33.466,-439.056754,-439.047157,-439.046213,-439.093676,9
61928,CN(CCC#N)C1CC1,4.2031,84.32,-0.2162,0.0365,0.2527,0.1817,35.993,-383.250793,-383.240732,-383.239788,-383.287083,9
61929,OC(CCC#C)C1CC1,1.2661,85.29,-0.2547,0.0573,0.3121,0.180212,37.607,-387.042659,-387.032481,-387.031537,-387.078495,9
61930,OC(CCC#C)C1CN1,1.7069,81.4,-0.2441,0.0489,0.2929,0.1694,36.393,-403.083514,-403.073581,-403.072637,-403.11908,9
61931,OC(CCC#C)C1CO1,1.5878,78.2,-0.2565,0.0549,0.3114,0.15601,36.058,-422.963383,-422.953306,-422.952362,-422.999371,9
61932,OC(CCC#N)C1CC1,3.838,80.29,-0.2826,0.0385,0.3211,0.170109,35.397,-403.151682,-403.141926,-403.140982,-403.187292,9
61933,OC(CCC#N)C1CN1,2.2134,76.46,-0.2545,0.0315,0.2859,0.15921,34.243,-419.19185,-419.182313,-419.181369,-419.227199,9
61934,OC(CCC#N)C1CO1,4.5285,73.2,-0.2771,0.0359,0.313,0.145888,33.871,-439.07203,-439.062371,-439.061427,-439.107763,9
61935,CC(CC#C)NCC#N,4.3699,82.57,-0.2484,0.0238,0.2722,0.15718,36.578,-382.04117,-382.030869,-382.029925,-382.077375,9
61936,CC(CC#C)OCC#C,1.5908,83.73,-0.2528,0.0331,0.2859,0.154192,38.074,-385.809975,-385.799261,-385.798317,-385.846902,9
61937,CC(CC#C)OCC#N,3.1968,77.96,-0.2668,0.012,0.2788,0.144258,35.956,-401.918814,-401.908583,-401.907639,-401.955247,9
61938,CC(CC#N)NCC#C,3.5254,81.22,-0.2452,0.0269,0.2721,0.157532,36.534,-382.043219,-382.032991,-382.032047,-382.079445,9
61939,CC(CC#N)NCC#N,6.0743,77.6,-0.2633,0.0116,0.275,0.146882,34.564,-398.147477,-398.137509,-398.136565,-398.18361,9
61940,CC(CC#N)OCC#C,4.4428,78.98,-0.2653,0.0231,0.2884,0.144045,35.931,-401.918535,-401.908209,-401.907265,-401.955237,9
61941,CC(CC#N)OCC#N,3.6067,72.86,-0.2956,0.0012,0.2967,0.134046,33.839,-418.026413,-418.016559,-418.015615,-418.062602,9
61942,CC(CCC#C)CC#C,0.195,91.55,-0.2582,0.0502,0.3084,0.178613,39.563,-349.896387,-349.885482,-349.884538,-349.932954,9
61943,CC(CCC#C)CC#N,3.3272,86.23,-0.2691,0.0306,0.2997,0.168462,37.409,-366.005049,-365.994524,-365.993579,-366.041451,9
61944,CC(CCC#N)CC#C,3.6393,86.28,-0.2703,0.0342,0.3045,0.168468,37.402,-366.005017,-365.994502,-365.993557,-366.041386,9
61945,CC(CCC#N)CC#N,0.8871,80.99,-0.3242,0.0203,0.3444,0.158272,35.294,-382.112746,-382.1026,-382.101655,-382.148953,9
61946,CN(CCC#C)CC#N,3.4921,83.49,-0.2423,0.0179,0.2602,0.156815,36.337,-382.030897,-382.020556,-382.019612,-382.067238,9
61947,CN(CCC#N)CC#C,3.7944,83.65,-0.2373,0.0271,0.2644,0.156789,36.331,-382.031961,-382.021615,-382.020671,-382.068339,9
61948,CN(CCC#N)CC#N,1.5673,78.31,-0.2567,0.0072,0.2639,0.14654,34.285,-398.138214,-398.12822,-398.127276,-398.174466,9
61949,NC(CCC#N)CC#N,1.4222,77.92,-0.2685,0.0212,0.2897,0.147207,35.043,-398.155423,-398.145351,-398.144406,-398.191482,9
61950,OC(CCC#C)CC#C,1.31,84.51,-0.2551,0.0436,0.2987,0.154948,38.371,-385.821836,-385.811178,-385.810234,-385.858145,9
61951,OC(CCC#C)CC#N,4.1849,79.33,-0.2684,0.0241,0.2925,0.144779,36.199,-401.92976,-401.919506,-401.918562,-401.965868,9
61952,OC(CCC#N)CC#C,3.4857,79.35,-0.2711,0.0324,0.3035,0.144814,36.19,-401.93058,-401.920327,-401.919382,-401.966658,9
61953,OC(CCC#N)CC#N,1.2055,74.21,-0.306,0.0131,0.3191,0.134632,34.041,-418.037389,-418.027548,-418.026604,-418.073242,9
61954,CC(CC=O)NCC#N,5.8827,77.66,-0.247,-0.0379,0.2091,0.157148,35.327,-419.220054,-419.209857,-419.208913,-419.256325,9
61955,CC(CC=O)OCC#C,3.1488,79.5,-0.2438,-0.0199,0.2239,0.154138,36.895,-422.988608,-422.977883,-422.976938,-423.026195,9
61956,CC(CC=O)OCC#N,0.7896,73.83,-0.2552,-0.0305,0.2248,0.144044,34.777,-439.094589,-439.084318,-439.083373,-439.132068,9
61957,CC(CCC#C)CC=O,2.076,86.45,-0.2505,-0.0236,0.2269,0.178415,38.366,-387.073289,-387.062335,-387.061391,-387.110749,9
61958,CC(CCC#C)NC=O,3.571,82.84,-0.2535,0.0272,0.2807,0.168357,37.57,-403.14967,-403.139035,-403.13809,-403.186679,9
61959,CC(CCC#C)OC=O,3.8315,79.79,-0.2659,0.0039,0.2698,0.155426,36.484,-423.023568,-423.013085,-423.012141,-423.060421,9
61960,CC(CCC#N)CC=O,2.3342,81.27,-0.26,-0.0321,0.2279,0.168249,36.235,-403.181496,-403.170922,-403.169978,-403.218802,9
61961,CC(CCC#N)NC=O,5.4981,77.56,-0.2659,0.0144,0.2803,0.158162,35.441,-419.258685,-419.248434,-419.24749,-419.295434,9
61962,CC(CCC#N)OC=N,5.518,79.6,-0.2737,0.0108,0.2845,0.157469,35.362,-419.228601,-419.21834,-419.217396,-419.26523,9
61963,CC(CCC#N)OC=O,4.6477,74.71,-0.2903,-0.0073,0.283,0.145246,34.368,-439.131343,-439.121264,-439.12032,-439.167814,9
61964,CN(CCC#C)CC=O,2.0824,83.53,-0.2324,-0.0286,0.2038,0.166821,37.346,-403.103278,-403.09255,-403.091606,-403.140442,9
61965,CN(CCC#N)CC=O,2.1164,78.44,-0.2463,-0.0374,0.2089,0.156581,35.279,-419.211057,-419.200691,-419.199747,-419.248036,9
61966,OC(CCC#C)CC=O,2.537,79.4,-0.2469,-0.025,0.2219,0.154982,37.102,-422.999834,-422.989228,-422.988283,-423.036788,9
61967,OC(CCC#N)CC=O,2.0729,74.35,-0.2578,-0.0343,0.2235,0.144825,34.942,-439.107966,-439.097762,-439.096818,-439.144708,9
61968,CC(=N)OCC(N)C#N,5.7199,74.49,-0.2645,0.0149,0.2794,0.14652,35.384,-435.280233,-435.269991,-435.269047,-435.3167,9
61969,CC(=N)OCC(O)C#C,2.152,75.38,-0.2649,0.0254,0.2904,0.144076,36.692,-439.051779,-439.041265,-439.040321,-439.088523,9
61970,CC(=N)OCC(O)C#N,2.2521,70.65,-0.2798,-0.0029,0.2769,0.133681,34.631,-455.15315,-455.143087,-455.142143,-455.189333,9
61971,CC(=O)CCC(O)C#C,1.2732,78.68,-0.2453,-0.0099,0.2354,0.154464,37.897,-423.011188,-423.000319,-422.999374,-423.048752,9
61972,CC(=O)CCC(O)C#N,4.5126,73.58,-0.2574,-0.0214,0.2361,0.144156,35.833,-439.117071,-439.106573,-439.105629,-439.154479,9
61973,CC(=O)NCC(N)C#N,5.6131,74.17,-0.245,0.0048,0.2497,0.146784,35.845,-435.305699,-435.295254,-435.294309,-435.342853,9
61974,CC(=O)NCC(O)C#C,3.1494,76.84,-0.2438,0.0175,0.2612,0.144373,36.91,-439.081096,-439.070435,-439.069491,-439.118924,9
61975,CC(=O)NCC(O)C#N,4.5865,71.55,-0.2578,-0.0027,0.2551,0.133887,34.98,-455.185445,-455.175107,-455.174163,-455.223231,9
61976,CC(=O)OCC(N)C#N,4.7565,70.17,-0.2715,-0.0029,0.2686,0.133969,34.585,-455.183841,-455.173562,-455.172618,-455.221161,9
61977,CC(=O)OCC(O)C#C,2.2038,71.51,-0.2708,0.0012,0.272,0.132365,35.285,-458.959747,-458.949675,-458.948731,-458.995792,9
61978,CC(=O)OCC(O)C#N,2.8395,65.7,-0.2883,-0.0037,0.2846,0.12155,33.684,-475.061837,-475.051865,-475.05092,-475.098247,9
61979,CC(CCC(C)=O)C#C,2.9248,85.74,-0.2457,-0.0115,0.2342,0.178083,39.188,-387.086817,-387.075668,-387.074724,-387.124733,9
61980,CC(CCC(C)=O)C#N,5.9284,80.48,-0.2564,-0.0213,0.2351,0.167905,37.08,-403.195407,-403.184614,-403.18367,-403.233178,9
61981,CC(CCC(N)=O)C#C,3.905,82.22,-0.2474,0.0293,0.2766,0.167957,38.821,-403.157781,-403.146761,-403.145817,-403.195468,9
61982,CC(CCC(N)=O)C#N,7.0567,76.94,-0.258,0.0182,0.2762,0.157766,36.723,-419.266489,-419.255833,-419.254889,-419.303927,9
61983,CC(CNC(C)=O)C#C,3.4318,82.99,-0.2467,0.03,0.2767,0.167748,38.47,-403.156942,-403.14591,-403.144966,-403.194888,9
61984,CC(CNC(C)=O)C#N,6.0934,77.43,-0.2599,0.0139,0.2738,0.157532,36.483,-419.265796,-419.255128,-419.254184,-419.303251,9
61985,CC(CNC(N)=O)C#C,3.9285,78.82,-0.2467,0.0482,0.2949,0.157631,37.994,-419.218713,-419.208205,-419.207261,-419.254878,9
61986,CC(CNC(N)=O)C#N,6.7995,73.48,-0.2665,0.0348,0.3013,0.147477,35.867,-435.327402,-435.317309,-435.316365,-435.363127,9
61987,CC(COC(C)=N)C#C,1.8282,83.36,-0.2621,0.0306,0.2927,0.167719,37.929,-403.132252,-403.121532,-403.120588,-403.168961,9
61988,CC(COC(C)=N)C#N,5.2794,78.14,-0.2765,0.0192,0.2958,0.157458,35.86,-419.240084,-419.229716,-419.228772,-419.276643,9
61989,CC(COC(C)=O)C#C,2.0245,78.93,-0.2681,0.0135,0.2816,0.155255,37.082,-423.036717,-423.025974,-423.02503,-423.07417,9
61990,CC(COC(C)=O)C#N,4.433,73.46,-0.287,-0.0003,0.2867,0.145053,34.954,-439.143175,-439.13282,-439.131875,-439.180571,9
61991,CC(COC(N)=O)C#C,2.6874,74.97,-0.2664,0.0496,0.316,0.145067,36.672,-439.100714,-439.090351,-439.089407,-439.137514,9
61992,CC(COC(N)=O)C#N,5.5392,69.81,-0.2816,0.0296,0.3112,0.134714,34.66,-455.208097,-455.19804,-455.197096,-455.245206,9
61993,CC(NCC(C)=O)C#N,5.8775,76.98,-0.2427,-0.0295,0.2133,0.156502,36.467,-419.230587,-419.220027,-419.219082,-419.267539,9
61994,CC(NCC(N)=O)C#N,7.1263,73.19,-0.2425,0.0134,0.256,0.146495,36.046,-435.301949,-435.291668,-435.290724,-435.338374,9
61995,CC([NH2+]CC([O-])=O)C#C,5.1655,74.28,-0.2523,0.0163,0.2686,0.145826,35.184,-439.079713,-439.069934,-439.06899,-439.115343,9
61996,CC(OCC(C)=O)C#C,1.6422,78.45,-0.2379,-0.0196,0.2183,0.154032,37.542,-422.996733,-422.98599,-422.985046,-423.034077,9
61997,CC(OCC(C)=O)C#N,2.0469,73.22,-0.2526,-0.033,0.2196,0.143698,35.544,-439.102372,-439.091964,-439.09102,-439.139515,9
61998,CC(OCC(N)=O)C#C,2.9698,74.82,-0.2379,0.0253,0.2631,0.144317,36.88,-439.072493,-439.06218,-439.061236,-439.108886,9
61999,CC(OCC(N)=O)C#N,1.4577,69.61,-0.2521,0.0045,0.2566,0.133915,34.911,-455.177949,-455.167967,-455.167023,-455.214211,9
62000,NC(=O)CCC(O)C#C,2.3968,75.08,-0.2474,0.0305,0.2779,0.14457,37.42,-439.082111,-439.071501,-439.070557,-439.119091,9
62001,NC(=O)CCC(O)C#N,5.6835,69.97,-0.2594,0.011,0.2704,0.134268,35.35,-455.188225,-455.177976,-455.177032,-455.224989,9
62002,NC(=O)NCC(O)C#C,2.7392,72.57,-0.2453,0.021,0.2663,0.13413,36.423,-455.14233,-455.132147,-455.131203,-455.178723,9
62003,NC(=O)NCC(O)C#N,4.9569,67.55,-0.2608,0.0007,0.2615,0.12359,34.575,-471.246956,-471.237065,-471.236121,-471.283332,9
62004,NC(=O)OCC(O)C#C,2.0598,66.52,-0.265,0.0257,0.2907,0.121523,35.409,-475.02053,-475.010438,-475.009494,-475.056851,9
62005,NC(=O)OCC(O)C#N,4.4812,61.7,-0.2861,0.0229,0.309,0.112004,32.327,-491.132907,-491.123794,-491.12285,-491.167598,9
62006,NC(CCC(N)=O)C#N,6.9102,73.55,-0.2603,0.0143,0.2746,0.146711,36.346,-435.306544,-435.29598,-435.295036,-435.343871,9
62007,[NH3+]C(CCC([O-])=O)C#C,6.3915,75.29,-0.243,0.0202,0.2632,0.146875,34.721,-439.086396,-439.076874,-439.07593,-439.121404,9
62008,NC(CNC(N)=O)C#N,6.4077,70.24,-0.2434,0.0274,0.2708,0.136532,35.434,-451.367797,-451.357796,-451.356852,-451.403468,9
62009,NC(COC(N)=O)C#N,2.6344,65.75,-0.2775,0.0193,0.2968,0.124193,33.959,-471.24981,-471.240027,-471.239083,-471.28643,9
62010,CC(=N)OCC(O)C=O,1.5129,70.72,-0.2758,-0.0483,0.2275,0.144503,34.873,-476.233627,-476.223577,-476.222633,-476.26986,9
62011,CC(=O)CCC(O)C=O,2.3847,73.76,-0.2482,-0.0397,0.2085,0.154797,36.166,-460.196008,-460.185454,-460.18451,-460.233444,9
62012,CC(=O)NCC(O)C=O,1.4157,71.52,-0.2487,-0.0481,0.2006,0.144667,35.253,-476.264968,-476.254587,-476.253643,-476.302967,9
62013,CC(=O)OCC(O)C=O,2.9334,66.42,-0.2793,-0.0459,0.2334,0.132007,34.1,-496.140806,-496.130677,-496.129733,-496.177896,9
62014,CC(CCC(C)=O)C=O,4.021,80.7,-0.2449,-0.0203,0.2246,0.177779,38.128,-424.26498,-424.253661,-424.252716,-424.304224,9
62015,CC(CCC(N)=O)C=O,4.373,77.08,-0.245,-0.0188,0.2261,0.167602,37.8,-440.336043,-440.324789,-440.323845,-440.375103,9
62016,CC(CNC(C)=O)C=O,4.1028,77.15,-0.2445,-0.0249,0.2196,0.167596,37.287,-440.335761,-440.324763,-440.323819,-440.374015,9
62017,CC(CNC(N)=O)C=O,5.9771,73.61,-0.2442,-0.021,0.2232,0.157388,36.856,-456.394433,-456.383847,-456.382902,-456.431736,9
62018,CC(COC(C)=N)C=O,3.6322,78.29,-0.2514,-0.0262,0.2252,0.167585,36.798,-440.308715,-440.297929,-440.296985,-440.346362,9
62019,CC(COC(C)=O)C=O,2.9739,73.9,-0.2568,-0.0322,0.2246,0.155075,35.979,-460.212878,-460.202064,-460.201119,-460.251215,9
62020,CC(COC(N)=O)C=O,3.4213,69.97,-0.2552,-0.0302,0.225,0.144883,35.546,-476.277066,-476.266613,-476.265669,-476.315347,9
62021,CC(NCC(C)=O)C=O,2.1053,76.61,-0.2344,-0.0255,0.2089,0.16678,37.331,-440.305921,-440.294976,-440.294032,-440.343992,9
62022,CC(NCC(N)=O)C=O,2.4812,72.97,-0.2351,-0.0212,0.2139,0.156733,36.941,-456.377473,-456.366732,-456.365787,-456.415255,9
62023,CC([NH2+]CC([O-])=O)C=O,2.8753,69.11,-0.2588,-0.0465,0.2123,0.145649,34.154,-476.254329,-476.244533,-476.243589,-476.290542,9
62024,CC(OCC(C)=O)C=O,4.4446,73.85,-0.2507,-0.0308,0.2199,0.153326,36.603,-460.178149,-460.167186,-460.166242,-460.216317,9
62025,CC(OCC(N)=O)C=O,1.338,69.07,-0.2445,-0.0388,0.2057,0.143912,35.956,-476.253932,-476.243488,-476.242543,-476.291099,9
62026,CC(=O)CCN(C)C=O,3.9537,78.2,-0.2406,-0.0233,0.2173,0.167741,36.623,-440.333177,-440.322303,-440.321359,-440.371428,9
62027,CN(CCC(=O)N)C=O,5.3954,74.56,-0.241,0.0192,0.2602,0.157634,36.238,-456.404478,-456.39378,-456.392836,-456.442867,9
62028,CN(CCC([O-])=O)C=[NH2+],8.6177,76.33,-0.223,0.0148,0.2378,0.157829,35.13,-456.353703,-456.343776,-456.342831,-456.389657,9
62029,NC(=O)CCC(O)C=O,2.6307,70.07,-0.25,-0.0383,0.2117,0.14467,35.812,-476.267279,-476.256828,-476.255884,-476.304672,9
62030,NC(=O)NCC(O)C=O,2.1212,67.37,-0.2497,-0.0465,0.2031,0.134335,34.841,-492.326268,-492.316325,-492.315381,-492.363032,9
62031,NC(=O)OCC(O)C=O,3.9364,62.55,-0.2758,-0.0438,0.232,0.121803,33.711,-512.204942,-512.195179,-512.194235,-512.24135,9
62032,CC(CCC1CC1)C#C,0.7234,92.65,-0.2553,0.0586,0.3139,0.203808,38.879,-351.115181,-351.104678,-351.103733,-351.151444,9
62033,CC(CCC1CC1)C#N,4.1454,87.38,-0.2844,0.0394,0.3237,0.193629,36.765,-367.224468,-367.214315,-367.21337,-367.26064,9
62034,CC(CCC1CO1)C#C,1.9606,85.63,-0.2589,0.0555,0.3144,0.179707,37.171,-387.037958,-387.027642,-387.026698,-387.07437,9
62035,CC(CCC1CO1)C#N,4.8867,80.32,-0.2752,0.0361,0.3112,0.169565,35.045,-403.146723,-403.136774,-403.13583,-403.18297,9
62036,CC(CCN1CC1)C#C,1.3271,89.69,-0.2337,0.0571,0.2909,0.192086,37.785,-367.148559,-367.138253,-367.137309,-367.184585,9
62037,CC(CCN1CC1)C#N,4.4569,84.46,-0.2438,0.0377,0.2815,0.181885,35.684,-383.257565,-383.247608,-383.246664,-383.293457,9
62038,CC(COC1CC1)C#C,0.9174,85.86,-0.2495,0.0559,0.3054,0.179568,37.355,-387.034241,-387.024,-387.023056,-387.070352,9
62039,CC(COC1CC1)C#N,3.8047,80.64,-0.2628,0.0359,0.2987,0.169322,35.28,-403.142567,-403.132669,-403.131725,-403.178568,9
62040,CC(NCC1CC1)C#N,4.8965,84.15,-0.2361,0.0334,0.2696,0.182092,36.374,-383.25738,-383.247325,-383.246381,-383.293746,9
62041,CC(NCC1CN1)C#N,4.9934,80.98,-0.2476,0.0256,0.2732,0.170907,35.213,-399.299019,-399.289155,-399.288211,-399.334925,9
62042,CC(NCC1CO1)C#N,5.0508,77.38,-0.2472,0.0265,0.2738,0.158172,34.426,-419.182189,-419.172406,-419.171461,-419.218137,9
62043,CC(OCC1CC1)C#C,1.2271,86.33,-0.2507,0.0411,0.2919,0.179411,37.34,-387.030239,-387.019896,-387.018952,-387.067165,9
62044,CC(OCC1CC1)C#N,4.5725,81.22,-0.2742,0.0207,0.2949,0.169118,35.323,-403.137317,-403.127312,-403.126368,-403.173995,9
62045,CC(OCC1CN1)C#C,2.7085,83.05,-0.2466,0.0355,0.2821,0.168243,36.293,-403.069488,-403.059353,-403.058409,-403.105891,9
62046,CC(OCC1CN1)C#N,5.3793,77.88,-0.2563,0.0146,0.2709,0.157921,34.285,-419.175817,-419.166008,-419.165064,-419.2122,9
62047,CC(OCC1CO1)C#C,1.3527,77.8,-0.2555,0.0393,0.2948,0.155884,35.508,-422.954954,-422.945039,-422.944095,-422.990868,9
62048,CC(OCC1CO1)C#N,4.9615,74.2,-0.2788,0.0141,0.2928,0.14508,33.574,-439.057244,-439.047502,-439.046557,-439.093742,9
62049,NC(CCC1CC1)C#N,4.8388,83.85,-0.2606,0.0249,0.2855,0.182696,36.332,-383.264563,-383.254569,-383.253625,-383.300393,9
62050,NC(CCC1CO1)C#N,3.7552,77.05,-0.2704,0.027,0.2974,0.158832,34.513,-419.19061,-419.180831,-419.179887,-419.226619,9
62051,NC(CCN1CC1)C#N,3.2474,81.23,-0.2401,0.0276,0.2676,0.171089,35.176,-399.301401,-399.291591,-399.290647,-399.33711,9
62052,NC(CNC1CC1)C#N,4.7858,81.0,-0.2355,0.0268,0.2623,0.171337,35.64,-399.303218,-399.293361,-399.292417,-399.339049,9
62053,NC(COC1CC1)C#N,3.3575,76.02,-0.2537,0.0238,0.2775,0.158748,34.74,-419.181738,-419.172092,-419.171147,-419.217107,9
62054,OC(CCC1CC1)C#C,1.3414,85.55,-0.261,0.0336,0.2947,0.180177,37.606,-387.038715,-387.028464,-387.02752,-387.074778,9
62055,OC(CCC1CC1)C#N,3.5093,80.4,-0.2833,0.0128,0.296,0.169905,35.53,-403.145368,-403.135493,-403.134549,-403.181259,9
62056,OC(CCC1CO1)C#C,1.0927,78.47,-0.2651,0.0316,0.2967,0.156375,35.768,-422.961587,-422.951639,-422.950695,-422.997424,9
62057,OC(CCC1CO1)C#N,4.0393,73.3,-0.2765,0.0106,0.2871,0.146028,33.73,-439.067804,-439.058208,-439.057264,-439.103504,9
62058,OC(CCN1CC1)C#C,0.9426,82.61,-0.2335,0.0321,0.2656,0.168464,36.505,-403.072274,-403.062224,-403.06128,-403.108088,9
62059,OC(CCN1CC1)C#N,3.6647,77.5,-0.245,0.0112,0.2561,0.15817,34.436,-419.178642,-419.168967,-419.168023,-419.21427,9
62060,OC(CNC1CC1)C#N,5.7269,77.67,-0.2471,0.0208,0.2679,0.158922,34.313,-419.183561,-419.174066,-419.173122,-419.219078,9
62061,OC(COC1CC1)C#C,2.135,78.8,-0.2437,0.0283,0.272,0.156051,36.036,-422.953146,-422.943207,-422.942263,-422.988953,9
62062,OC(COC1CC1)C#N,3.2941,73.67,-0.2607,0.0075,0.2683,0.145592,34.063,-439.058651,-439.049026,-439.048082,-439.094587,9
62063,CC(CCC1CC1)C=O,2.8369,87.67,-0.2436,-0.0174,0.2262,0.203598,37.766,-388.293215,-388.282594,-388.28165,-388.330578,9
62064,CC(CCC1CO1)C=O,2.8921,80.55,-0.2467,-0.0202,0.2265,0.179705,35.989,-424.215825,-424.205467,-424.204523,-424.253022,9
62065,CC(CCN1CC1)C=O,2.5746,84.65,-0.2385,-0.019,0.2195,0.19178,36.722,-404.326829,-404.316361,-404.315417,-404.364197,9
62066,CC(COC1CC1)C=O,1.6483,80.42,-0.2487,-0.0226,0.2262,0.179407,36.145,-424.213054,-424.202829,-424.201885,-424.249564,9
62067,CC(OCC1CC1)C=O,2.8976,80.56,-0.2521,-0.0259,0.2262,0.179282,36.229,-424.212717,-424.202381,-424.201437,-424.249674,9
62068,CC(OCC1CN1)C=O,3.2648,77.24,-0.2522,-0.0299,0.2223,0.168109,35.203,-440.251866,-440.241727,-440.240783,-440.288548,9
62069,CC(OCC1CO1)C=O,3.9893,72.93,-0.247,-0.0253,0.2217,0.155569,34.423,-460.133662,-460.123746,-460.122802,-460.170025,9
62070,CN(CCC1CC1)C=O,3.9724,85.01,-0.2379,0.0334,0.2713,0.19363,36.226,-404.361699,-404.351502,-404.350557,-404.398244,9
62071,CN(CCC1CO1)C=O,4.3891,77.98,-0.242,0.0306,0.2726,0.169594,34.508,-440.283984,-440.273999,-440.273055,-440.320548,9
62072,CN(CCN1CC1)C=O,4.1765,82.02,-0.2384,0.0311,0.2694,0.181883,35.168,-420.394681,-420.384668,-420.383724,-420.430992,9
62073,OC(CCC1CC1)C=O,2.176,80.93,-0.2684,-0.0364,0.232,0.18048,35.865,-424.223581,-424.213637,-424.212693,-424.259711,9
62074,OC(CCC1CO1)C=O,3.0607,73.78,-0.2671,-0.039,0.228,0.15663,34.065,-460.145914,-460.136263,-460.135319,-460.181794,9
62075,OC(CCN1CC1)C=O,2.7333,78.07,-0.2367,-0.0377,0.199,0.168759,34.765,-440.257017,-440.247279,-440.246335,-440.292866,9
62076,OC(COC1CC1)C=O,2.4215,73.03,-0.2477,-0.0378,0.2099,0.156556,34.318,-460.13663,-460.127056,-460.126112,-460.172443,9
62077,CC(=O)C(O)CCC=O,2.6515,74.18,-0.251,-0.0386,0.2124,0.154999,36.059,-460.194189,-460.183664,-460.18272,-460.23146,9
62078,CC(=O)C(O)CNC=O,1.2881,70.8,-0.2544,-0.0384,0.216,0.145204,34.977,-476.268253,-476.258135,-476.257191,-476.304909,9
62079,CC(=O)C(O)COC=N,1.7393,71.35,-0.2659,-0.033,0.2329,0.14463,34.897,-476.234134,-476.224053,-476.223109,-476.270663,9
62080,CC(=O)C(O)COC=O,5.1904,67.28,-0.2741,-0.0474,0.2267,0.132192,34.065,-496.135973,-496.126028,-496.125084,-496.17207,9
62081,CC(CCC=O)C(C)=O,3.5091,80.72,-0.2452,-0.0227,0.2225,0.178249,37.911,-424.262902,-424.251778,-424.250834,-424.301056,9
62082,CC(CCC=O)C(N)=O,3.5978,77.28,-0.2464,-0.0214,0.2251,0.167975,37.569,-440.33539,-440.324327,-440.323383,-440.373842,9
62083,CC(CNC=[NH2+])C([O-])=O,8.1756,76.87,-0.2273,0.0121,0.2394,0.15793,35.557,-456.361515,-456.351721,-456.350777,-456.396483,9
62084,CC(CNC=O)C(C)=O,2.8378,76.4,-0.2432,-0.0146,0.2286,0.168214,37.116,-440.337344,-440.326537,-440.325593,-440.374902,9
62085,CC(CNC=O)C(N)=O,5.5515,73.13,-0.245,0.0249,0.2699,0.157932,36.718,-456.407806,-456.397178,-456.396234,-456.445534,9
62086,CC(COC=N)C(C)=O,1.7135,78.79,-0.2522,-0.021,0.2311,0.167383,37.025,-440.305539,-440.294532,-440.293588,-440.343602,9
62087,CC(COC=N)C(N)=O,2.7049,75.21,-0.2532,0.022,0.2752,0.157166,36.674,-456.377903,-456.367013,-456.366069,-456.416057,9
62088,CC(COC=O)C(C)=O,3.5856,73.8,-0.2576,-0.0269,0.2307,0.155319,35.927,-460.208644,-460.197956,-460.197012,-460.24628,9
62089,CC(COC=O)C(N)=O,4.6886,70.23,-0.2594,0.008,0.2674,0.145101,35.552,-476.281206,-476.270647,-476.269703,-476.318896,9
62090,CC(NCC=O)C(C)=O,4.2528,77.51,-0.2332,-0.0243,0.2089,0.166608,37.431,-440.301537,-440.290588,-440.289644,-440.339009,9
62091,CC(NCC=O)C(N)=O,5.2172,73.93,-0.231,-0.0221,0.2089,0.15652,36.961,-456.37368,-456.362957,-456.362013,-456.410948,9
62092,CC([NH2+]CC=O)C([O-])=O,2.4187,69.77,-0.2598,-0.0471,0.2127,0.145336,34.277,-476.255953,-476.246002,-476.245058,-476.292431,9
62093,CC(OCC=O)C(C)=O,1.8821,73.1,-0.2485,-0.0369,0.2116,0.153731,36.525,-460.178647,-460.167966,-460.167022,-460.216325,9
62094,CC(OCC=O)C(N)=O,2.9301,69.49,-0.2474,-0.0385,0.2089,0.143982,35.899,-476.253485,-476.243128,-476.242183,-476.290497,9
62095,CC(=O)N(C)CCC=O,4.0046,78.19,-0.2404,-0.0234,0.217,0.167831,36.634,-440.324416,-440.313538,-440.312594,-440.362258,9
62096,CN(CCC=O)C(=O)N,4.6557,74.35,-0.2366,-0.0214,0.2152,0.157523,36.028,-456.387213,-456.376661,-456.375717,-456.424513,9
62097,NC(=O)C(O)CCC=O,3.6642,70.44,-0.2493,-0.022,0.2272,0.144937,35.628,-476.26639,-476.256132,-476.255187,-476.303124,9
62098,NC(=O)C(O)CNC=O,3.8216,65.92,-0.259,0.0029,0.2619,0.136127,33.551,-492.344177,-492.334971,-492.334027,-492.37876,9
62099,NC(=O)C(O)COC=N,2.3032,67.61,-0.2658,0.0027,0.2684,0.134962,33.958,-492.310088,-492.300536,-492.299592,-492.34577,9
62100,NC(=O)C(O)COC=O,0.8594,63.29,-0.2745,-0.012,0.2625,0.12255,33.106,-512.212385,-512.202907,-512.201963,-512.248248,9
62101,NC(CNC=[NH2+])C([O-])=O,3.5703,71.77,-0.2359,0.0194,0.2553,0.148372,34.639,-472.441663,-472.43212,-472.431175,-472.476835,9
62102,[NH3+]C(CNC=O)C([O-])=O,4.8604,65.42,-0.2459,0.002,0.2479,0.136668,32.836,-492.341475,-492.332244,-492.3313,-492.376477,9
62103,[NH3+]C(COC=N)C([O-])=O,5.9284,65.86,-0.2441,0.0001,0.2442,0.136526,32.459,-492.313936,-492.304861,-492.303916,-492.348825,9
62104,[NH3+]C(COC=O)C([O-])=O,2.0716,62.91,-0.2687,-0.0128,0.2559,0.123415,32.037,-512.207773,-512.198439,-512.197495,-512.243566,9
62105,OC(CNC=[NH2+])C([O-])=O,1.7438,64.93,-0.2524,0.0061,0.2585,0.137491,32.032,-492.305998,-492.297435,-492.296491,-492.339778,9
62106,CC(CCC=O)C1CC1,2.8688,87.61,-0.247,-0.0185,0.2285,0.203437,37.763,-388.293814,-388.283275,-388.282331,-388.330675,9
62107,CC(CCC=O)C1CO1,3.2583,80.45,-0.2492,-0.0206,0.2287,0.179564,36.018,-424.216504,-424.20619,-424.205246,-424.253304,9
62108,CC(CCC=O)N1CC1,3.9676,85.01,-0.2358,-0.012,0.2238,0.191851,36.712,-404.326589,-404.316334,-404.31539,-404.363129,9
62109,CC(CNC=O)C1CC1,3.4867,83.25,-0.2477,0.0317,0.2794,0.193559,36.903,-404.367523,-404.357291,-404.356347,-404.404018,9
62110,CC(CNC=O)C1CO1,3.0949,76.71,-0.2526,0.03,0.2826,0.169529,35.17,-440.28999,-440.279941,-440.278996,-440.326525,9
62111,CC(CNC=O)N1CC1,4.5878,81.71,-0.2395,0.0413,0.2808,0.182055,35.632,-420.401953,-420.392079,-420.391135,-420.43789,9
62112,CC(COC=N)C1CO1,2.5757,78.76,-0.2617,0.0219,0.2836,0.16876,35.099,-440.25815,-440.247935,-440.246991,-440.295595,9
62113,CC(COC=O)C1CC1,4.1858,80.87,-0.2754,0.0102,0.2856,0.180604,35.756,-424.239542,-424.229426,-424.228482,-424.276111,9
62114,CC(COC=O)C1CO1,3.9963,73.54,-0.2779,0.0071,0.285,0.156796,33.962,-460.161765,-460.151952,-460.151008,-460.198037,9
62115,CC(COC=O)N1CC1,5.0543,77.02,-0.2495,0.017,0.2665,0.169104,34.535,-440.27505,-440.265386,-440.264442,-440.31037,9
62116,CC(OCC=O)C1CC1,3.0673,80.42,-0.2536,-0.0254,0.2282,0.178865,36.435,-424.211688,-424.201265,-424.20032,-424.24878,9
62117,CC(OCC=O)C1CN1,2.2116,76.31,-0.2447,-0.0348,0.2099,0.168105,35.243,-440.252145,-440.241945,-440.241001,-440.289078,9
62118,CC(OCC=O)C1CO1,2.9025,72.95,-0.2597,-0.0309,0.2288,0.155036,34.546,-460.131576,-460.12142,-460.120476,-460.168692,9
62119,OC(CCC=O)C1CC1,3.0173,80.78,-0.2481,-0.0187,0.2294,0.180157,36.313,-424.220132,-424.20998,-424.209035,-424.256609,9
62120,OC(CCC=O)C1CN1,2.288,76.87,-0.248,-0.0248,0.2232,0.169237,35.155,-440.260675,-440.250742,-440.249798,-440.296959,9
62121,OC(CCC=O)C1CO1,2.5493,73.46,-0.2509,-0.0226,0.2284,0.155916,34.825,-460.14059,-460.130484,-460.12954,-460.177433,9
62122,OC(CNC=O)C1CC1,3.4133,77.46,-0.2483,0.034,0.2823,0.170529,35.113,-440.293946,-440.284253,-440.283308,-440.329725,9
62123,OC(CNC=O)C1CN1,3.4203,73.66,-0.2516,0.0273,0.2789,0.159503,34.025,-456.333912,-456.3244,-456.323456,-456.369563,9
62124,OC(CNC=O)C1CO1,4.8194,70.42,-0.25,0.0306,0.2806,0.146075,33.689,-476.213685,-476.204017,-476.203072,-476.249915,9
62125,OC(COC=N)C1CC1,2.9266,78.48,-0.2648,0.0187,0.2835,0.169439,35.429,-440.258781,-440.248741,-440.247797,-440.29557,9
62126,OC(COC=N)C1CN1,3.298,74.14,-0.2467,0.0163,0.2629,0.158017,34.622,-456.297129,-456.287204,-456.286259,-456.333609,9
62127,OC(COC=N)C1CO1,1.9378,70.69,-0.2614,0.0204,0.2818,0.145864,33.379,-476.180639,-476.171099,-476.170155,-476.216669,9
62128,OC(COC=O)C1CC1,5.1973,73.38,-0.2735,0.0117,0.2852,0.157521,34.209,-460.162788,-460.153243,-460.152298,-460.198154,9
62129,OC(COC=O)C1CN1,4.0384,70.2,-0.264,0.0105,0.2744,0.146047,33.487,-476.201508,-476.19193,-476.190985,-476.237059,9
62130,OC(COC=O)C1CO1,2.0611,65.8,-0.2784,-0.0003,0.2781,0.133816,32.384,-496.084437,-496.075103,-496.074159,-496.120065,9
62131,CC(CC#C)OCC=O,2.9739,78.36,-0.2555,-0.0273,0.2281,0.153886,37.04,-422.991531,-422.980754,-422.97981,-423.02908,9
62132,CC(CC#N)NCC=O,2.081,77.14,-0.247,-0.0305,0.2165,0.157199,35.484,-419.221119,-419.210961,-419.210017,-419.257364,9
62133,CC(CC#N)OCC=O,5.1141,73.59,-0.263,-0.034,0.2289,0.143693,34.944,-439.099718,-439.089323,-439.088379,-439.137014,9
62134,CC(CCC=O)CC#C,2.1967,86.57,-0.2511,-0.0228,0.2283,0.178573,38.288,-387.073947,-387.063053,-387.062109,-387.111199,9
62135,CC(CCC=O)CC#N,1.7814,81.32,-0.2602,-0.0313,0.2289,0.168376,36.174,-403.182231,-403.171704,-403.170759,-403.219346,9
62136,CC(CNC=O)CC#C,3.3461,82.89,-0.2537,0.0267,0.2804,0.168493,37.442,-403.147199,-403.136582,-403.135637,-403.184342,9
62137,CC(CNC=O)CC#N,4.0368,77.61,-0.2636,0.0147,0.2783,0.15833,35.318,-419.255457,-419.245245,-419.244301,-419.29212,9
62138,CC(COC=N)CC#N,4.9489,79.56,-0.2736,0.0109,0.2845,0.157559,35.246,-419.222898,-419.212546,-419.211602,-419.259905,9
62139,CC(COC=O)CC#C,3.627,79.54,-0.2717,0.0051,0.2768,0.155651,36.291,-423.018549,-423.008102,-423.007158,-423.055454,9
62140,CC(COC=O)CC#N,3.6833,74.48,-0.2909,-0.0048,0.2861,0.145398,34.199,-439.12583,-439.115746,-439.114802,-439.162586,9
62141,CN(CCC=O)CC#N,1.8105,78.57,-0.2483,-0.0346,0.2137,0.15676,35.086,-419.207425,-419.197129,-419.196185,-419.244209,9
62142,NC(CNC=O)CC#N,5.8752,73.96,-0.2478,0.0078,0.2556,0.147522,34.987,-435.299723,-435.289607,-435.288663,-435.335839,9
62143,NC(COC=N)CC#N,6.0837,76.27,-0.2599,0.0062,0.266,0.146642,34.833,-435.266029,-435.255749,-435.254805,-435.30317,9
62144,NC(COC=O)CC#N,4.2995,71.06,-0.2723,0.0065,0.2789,0.134948,33.625,-455.170689,-455.160989,-455.160045,-455.206269,9
62145,OC(CCC=O)CC#C,2.848,79.92,-0.2504,-0.0212,0.2292,0.154762,37.156,-422.999322,-422.988648,-422.987704,-423.036356,9
62146,OC(CCC=O)CC#N,3.2607,74.78,-0.2606,-0.0308,0.2298,0.144621,34.982,-439.106664,-439.096417,-439.095473,-439.143456,9
62147,OC(CNC=O)CC#C,3.2888,76.49,-0.2515,0.0267,0.2782,0.144995,36.047,-439.073189,-439.062915,-439.06197,-439.109731,9
62148,OC(CNC=O)CC#N,3.2983,71.47,-0.2624,0.0115,0.2739,0.134816,33.889,-455.180125,-455.170278,-455.169334,-455.216432,9
62149,OC(COC=N)CC#C,2.276,76.77,-0.2588,0.0177,0.2765,0.144117,36.24,-439.038577,-439.028121,-439.027177,-439.075524,9
62150,OC(COC=N)CC#N,4.7271,71.86,-0.2753,0.0072,0.2826,0.13403,34.006,-455.14601,-455.136046,-455.135102,-455.182633,9
62151,OC(COC=O)CC#C,4.7844,72.32,-0.2718,0.013,0.2848,0.132472,34.816,-458.945999,-458.93605,-458.935106,-458.981781,9
62152,OC(COC=O)CC#N,4.5858,67.53,-0.2966,-0.0112,0.2854,0.121808,33.011,-475.048612,-475.038845,-475.037901,-475.084934,9
62153,CC(CC=O)OCC=O,2.7396,74.11,-0.2512,-0.0356,0.2156,0.153741,35.919,-460.16927,-460.158442,-460.157497,-460.207592,9
62154,CC(CCC=O)CC=O,0.6584,81.72,-0.2519,-0.0292,0.2227,0.178386,37.117,-424.250631,-424.239678,-424.238734,-424.288853,9
62155,CC(CCC=O)NC=O,4.0564,77.88,-0.2495,-0.0213,0.2281,0.168202,36.348,-440.326941,-440.316258,-440.315314,-440.36506,9
62156,CC(CCC=O)OC=N,3.6443,79.92,-0.2522,-0.0222,0.23,0.167674,36.206,-440.297819,-440.287215,-440.286271,-440.335295,9
62157,CC(CCC=O)OC=O,3.5213,75.01,-0.2573,-0.0274,0.2299,0.155459,35.212,-460.200916,-460.190483,-460.189539,-460.238313,9
62158,CC(CNC=O)CC=O,4.6246,77.99,-0.2523,-0.0263,0.226,0.168264,36.274,-440.324143,-440.313496,-440.312551,-440.361927,9
62159,CC(CNC=O)NC=O,5.2655,74.47,-0.2399,0.0066,0.2466,0.15868,35.023,-456.403453,-456.393398,-456.392454,-456.440064,9
62160,CC(CNC=O)OC=N,0.4518,75.32,-0.2557,0.0195,0.2752,0.157615,35.333,-456.371889,-456.36149,-456.360546,-456.410047,9
62161,CC(CNC=O)OC=O,2.5064,70.41,-0.2646,0.0047,0.2693,0.145336,34.416,-476.275393,-476.265171,-476.264227,-476.313071,9
62162,CC(COC=N)CC=O,2.8526,79.87,-0.2576,-0.0284,0.2292,0.167481,36.222,-440.292626,-440.281817,-440.280873,-440.330961,9
62163,CC(COC=N)NC=O,2.9808,76.61,-0.2536,0.0096,0.2632,0.157744,35.157,-456.369232,-456.358827,-456.357883,-456.407205,9
62164,CC(COC=N)OC=N,4.8024,76.71,-0.2602,0.0144,0.2746,0.157098,35.136,-456.336737,-456.326488,-456.325544,-456.373459,9
62165,CC(COC=N)OC=O,4.1749,72.21,-0.2672,-0.0031,0.2641,0.144772,34.14,-476.239876,-476.229762,-476.228818,-476.276842,9
62166,CC(COC=O)CC=O,2.3694,74.78,-0.262,-0.0331,0.2288,0.155489,35.112,-460.195688,-460.185217,-460.184273,-460.233266,9
62167,CC(COC=O)NC=O,3.0642,70.11,-0.2652,0.0044,0.2696,0.145739,34.135,-476.272588,-476.262601,-476.261657,-476.308962,9
62168,CC(COC=O)OC=N,6.2256,72.19,-0.2718,0.0083,0.2802,0.144851,34.137,-476.239704,-476.229656,-476.228712,-476.276177,9
62169,CC(COC=O)OC=O,5.7689,67.7,-0.2835,-0.0072,0.2763,0.132512,33.148,-496.142701,-496.132764,-496.13182,-496.179543,9
62170,CN(CCC=O)CC=O,0.6813,78.63,-0.2385,-0.0338,0.2047,0.166766,36.089,-440.279951,-440.269271,-440.268327,-440.31751,9
62171,OC(CCC=O)CC=O,1.0601,74.82,-0.2529,-0.0294,0.2235,0.154893,35.83,-460.178154,-460.167571,-460.166627,-460.215625,9
62172,OC(CNC=O)CC=O,1.4717,71.47,-0.2558,-0.0314,0.2244,0.14509,34.738,-476.251986,-476.241793,-476.240849,-476.289023,9
62173,OC(COC=N)CC=O,3.6564,72.79,-0.2516,-0.0252,0.2264,0.144328,34.746,-476.219485,-476.209082,-476.208138,-476.257202,9
62174,OC(COC=O)CC=O,1.7023,67.67,-0.2571,-0.0317,0.2253,0.132144,33.784,-496.121937,-496.1118,-496.110856,-496.159264,9
62175,CC(CCCC#C)C#C,0.2195,91.68,-0.2574,0.051,0.3085,0.178783,39.533,-349.895839,-349.884894,-349.88395,-349.932596,9
62176,CC(CCCC#C)C#N,3.4466,86.26,-0.2691,0.0351,0.3041,0.168604,37.416,-366.004596,-365.994007,-365.993063,-366.041208,9
62177,CC(CCCC#N)C#C,3.5394,86.48,-0.2693,0.0322,0.3015,0.168631,37.378,-366.004451,-365.993895,-365.992951,-366.041011,9
62178,CC(CCCC#N)C#N,0.8528,81.08,-0.3235,0.0209,0.3444,0.158421,35.298,-382.1123,-382.102091,-382.101147,-382.148717,9
62179,CC(CNCC#C)C#N,3.5883,83.37,-0.247,0.0278,0.2748,0.157334,36.571,-382.039662,-382.02924,-382.028296,-382.076045,9
62180,CC(CNCC#N)C#C,3.5003,83.52,-0.2539,0.0175,0.2714,0.157289,36.575,-382.038151,-382.027745,-382.026801,-382.074521,9
62181,CC(CNCC#N)C#N,0.3375,78.18,-0.2684,0.0068,0.2752,0.147056,34.523,-398.145624,-398.135561,-398.134617,-398.181865,9
62182,CC(COCC#C)C#C,0.9003,85.13,-0.2605,0.0275,0.288,0.154643,37.794,-385.808979,-385.798286,-385.797342,-385.845569,9
62183,CC(COCC#C)C#N,3.5016,79.82,-0.2721,0.0158,0.2878,0.144409,35.714,-401.916935,-401.906591,-401.905647,-401.953381,9
62184,CC(COCC#N)C#C,3.8965,79.98,-0.2734,0.0049,0.2783,0.144377,35.722,-401.914465,-401.90414,-401.903196,-401.950902,9
62185,CC(COCC#N)C#N,1.2244,74.69,-0.3034,-0.0066,0.2968,0.134104,33.684,-418.021348,-418.011363,-418.010419,-418.057641,9
62186,CC(NCCC#C)C#N,3.8194,83.25,-0.2486,0.0251,0.2737,0.157106,36.845,-382.039735,-382.029267,-382.028323,-382.076276,9
62187,CC(NCCC#N)C#C,3.784,83.52,-0.2432,0.0303,0.2735,0.157136,36.795,-382.040409,-382.029982,-382.029037,-382.076847,9
62188,CC(NCCC#N)C#N,1.9798,78.15,-0.2636,0.0139,0.2776,0.146867,34.76,-398.147108,-398.137015,-398.136071,-398.183458,9
62189,CC(OCCC#C)C#C,1.1477,85.07,-0.2582,0.0343,0.2925,0.154513,37.924,-385.811265,-385.800539,-385.799595,-385.84834,9
62190,CC(OCCC#C)C#N,4.0688,79.73,-0.273,0.0141,0.2871,0.144166,35.908,-401.917644,-401.907227,-401.906283,-401.954864,9
62191,CC(OCCC#N)C#C,3.6514,79.99,-0.2706,0.0215,0.2921,0.144272,35.827,-401.919077,-401.90873,-401.907786,-401.955888,9
62192,CC(OCCC#N)C#N,2.3933,74.69,-0.2994,0.0022,0.3016,0.133854,33.859,-418.024415,-418.014349,-418.013404,-418.061554,9
62193,NC(CCCC#C)C#N,2.2395,83.02,-0.2653,0.0248,0.2901,0.157795,36.922,-382.048037,-382.037592,-382.036648,-382.084478,9
62194,NC(CCCC#N)C#N,0.9646,77.59,-0.2745,0.0099,0.2844,0.147419,34.912,-398.152062,-398.142001,-398.141057,-398.18821,9
62195,NC(CNCC#C)C#N,4.3038,79.87,-0.2537,0.0191,0.2727,0.146585,35.974,-398.080743,-398.070523,-398.069579,-398.116865,9
62196,NC(CNCC#N)C#N,1.8458,74.69,-0.2686,0.0009,0.2695,0.136257,33.97,-414.186233,-414.176364,-414.17542,-414.222207,9
62197,NC(COCC#C)C#N,3.6857,73.86,-0.2701,0.0122,0.2823,0.134065,35.106,-417.956725,-417.946664,-417.94572,-417.993341,9
62198,NC(COCC#N)C#N,4.2861,69.19,-0.2786,-0.0086,0.27,0.123649,33.183,-434.06175,-434.052004,-434.05106,-434.098029,9
62199,OC(CCCC#C)C#C,1.6599,84.58,-0.2592,0.0289,0.2882,0.155155,38.264,-385.819077,-385.808395,-385.807451,-385.855581,9
62200,OC(CCCC#C)C#N,2.7158,79.3,-0.2691,0.0079,0.277,0.144869,36.181,-401.925147,-401.914839,-401.913895,-401.961477,9
62201,OC(CCCC#N)C#C,4.9115,79.43,-0.2773,0.0196,0.2969,0.145005,36.109,-401.927683,-401.917386,-401.916442,-401.963989,9
62202,OC(CCCC#N)C#N,1.478,74.17,-0.315,-0.0017,0.3133,0.134704,34.053,-418.032671,-418.022752,-418.021808,-418.068786,9
62203,OC(CNCC#C)C#N,5.3107,76.53,-0.2657,0.0107,0.2764,0.134195,34.654,-417.960824,-417.950968,-417.950024,-417.996652,9
62204,OC(CNCC#N)C#C,5.0411,76.73,-0.2457,0.0101,0.2558,0.133853,35.286,-417.960586,-417.950496,-417.949552,-417.996774,9
62205,OC(CNCC#N)C#N,2.968,71.33,-0.2858,-0.0072,0.2787,0.123797,32.747,-434.065516,-434.055979,-434.055035,-434.101216,9
62206,OC(COCC#C)C#C,0.5906,75.3,-0.2513,0.0202,0.2715,0.131372,36.498,-421.726946,-421.716586,-421.715642,-421.76419,9
62207,OC(COCC#C)C#N,3.9353,70.43,-0.2764,0.0031,0.2795,0.121103,34.41,-437.833168,-437.823208,-437.822264,-437.869893,9
62208,OC(COCC#N)C#C,3.7222,70.61,-0.265,0.0005,0.2656,0.121013,34.498,-437.832499,-437.82248,-437.821536,-437.869294,9
62209,OC(COCC#N)C#N,1.6316,66.48,-0.3117,-0.0145,0.2972,0.110675,32.409,-453.939712,-453.930076,-453.929131,-453.975871,9
62210,CC(CCCC#C)C=O,2.2464,86.59,-0.2479,-0.0219,0.2259,0.178579,38.425,-387.073571,-387.062517,-387.061573,-387.111427,9
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62227,CC(CCNC=O)C#C,3.2334,83.45,-0.2525,0.0285,0.281,0.168758,37.378,-403.14554,-403.134913,-403.133969,-403.18283,9
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62229,CC(CCOC=N)C#N,5.5698,79.82,-0.2724,0.0118,0.2842,0.157635,35.285,-419.220342,-419.209834,-419.208889,-419.258264,9
62230,CC(CCOC=O)C#C,3.9676,79.89,-0.2704,0.0062,0.2765,0.155905,36.23,-423.016309,-423.005863,-423.004919,-423.053379,9
62231,CC(CCOC=O)C#N,4.5851,74.76,-0.2898,-0.0032,0.2866,0.145619,34.175,-439.123543,-439.113433,-439.112489,-439.160507,9
62232,CC(CNCC=O)C#N,1.9986,78.24,-0.2575,-0.0371,0.2204,0.157131,35.535,-419.218564,-419.208109,-419.207165,-419.255606,9
62233,CC(COCC=O)C#C,2.1804,79.55,-0.2599,-0.0313,0.2285,0.154287,36.803,-422.98975,-422.978958,-422.978014,-423.027178,9
62234,CC(COCC=O)C#N,1.6102,74.37,-0.2695,-0.0399,0.2296,0.144022,34.761,-439.097107,-439.086655,-439.08571,-439.13441,9
62235,CC(NCCC=O)C#N,2.6055,78.46,-0.2542,-0.0336,0.2206,0.156959,35.652,-419.216131,-419.205645,-419.2047,-419.253435,9
62236,CC(OCCC=O)C#C,2.6578,80.33,-0.2558,-0.028,0.2278,0.154286,36.772,-422.987234,-422.976473,-422.975529,-423.025045,9
62237,CC(OCCC=O)C#N,2.7601,74.62,-0.2622,-0.034,0.2283,0.144094,34.756,-439.097486,-439.087101,-439.086157,-439.134806,9
62238,NC(CCNC=O)C#N,6.3715,73.58,-0.249,0.0028,0.2518,0.148181,34.464,-435.295827,-435.286105,-435.285161,-435.331208,9
62239,NC(CCOC=N)C#N,4.7008,76.54,-0.2676,0.0158,0.2834,0.14695,34.733,-435.264888,-435.254578,-435.253634,-435.302385,9
62240,NC(CCOC=O)C#N,4.1443,71.5,-0.285,0.0008,0.2858,0.134897,33.638,-455.168252,-455.158289,-455.157344,-455.205119,9
62241,OC(CCCC=O)C#C,3.2324,79.76,-0.2495,-0.0212,0.2283,0.155062,37.04,-422.996801,-422.986106,-422.985162,-423.034031,9
62242,OC(CCCC=O)C#N,1.9054,74.54,-0.2594,-0.0307,0.2287,0.14477,34.973,-439.102328,-439.092015,-439.091071,-439.139376,9
62243,OC(CCNC=O)C#C,3.8288,75.62,-0.2517,0.0264,0.2781,0.145059,36.266,-439.069005,-439.05859,-439.057645,-439.105941,9
62244,OC(CCNC=O)C#N,5.3705,70.44,-0.2629,0.0064,0.2693,0.134788,34.198,-455.174582,-455.164574,-455.16363,-455.211094,9
62245,OC(CCOC=N)C#C,2.5582,77.89,-0.2613,0.0207,0.282,0.14433,36.076,-439.036589,-439.026032,-439.025088,-439.074187,9
62246,OC(CCOC=N)C#N,3.8855,72.74,-0.2726,0.0001,0.2727,0.133984,34.026,-455.141447,-455.131259,-455.130315,-455.178843,9
62247,OC(CCOC=O)C#C,3.7641,72.82,-0.2766,0.0072,0.2838,0.132268,34.986,-458.940237,-458.930031,-458.929086,-458.977115,9
62248,OC(CCOC=O)C#N,2.7708,67.85,-0.29,-0.0052,0.2848,0.121898,32.943,-475.04449,-475.034648,-475.033704,-475.081256,9
62249,OC(CNCC=O)C#N,3.0252,71.41,-0.2719,-0.0467,0.2251,0.133926,33.695,-455.139018,-455.129111,-455.128167,-455.175493,9
62250,OC(COCC=O)C#C,3.3905,72.17,-0.2387,-0.0152,0.2235,0.131489,35.191,-458.90936,-458.899344,-458.8984,-458.945297,9
62251,OC(COCC=O)C#N,3.604,66.71,-0.2678,-0.0384,0.2294,0.120301,33.57,-475.013775,-475.00357,-475.002626,-475.050978,9
62252,CC(CCCC=O)C=O,0.7687,81.84,-0.2499,-0.0309,0.219,0.178413,37.234,-424.250868,-424.23977,-424.238826,-424.289637,9
62253,CC(CCNC=O)C=O,1.9293,78.29,-0.2496,-0.0252,0.2244,0.168591,36.28,-440.323444,-440.312705,-440.311761,-440.362102,9
62254,CC(CCOC=N)C=O,3.8219,79.94,-0.2549,-0.0278,0.2271,0.167656,36.29,-440.290384,-440.27941,-440.278466,-440.329451,9
62255,CC(CCOC=O)C=O,3.496,75.0,-0.2593,-0.0329,0.2264,0.155599,35.2,-460.193868,-460.183268,-460.182324,-460.232155,9
62256,CC(COCC=O)C=O,2.5604,73.94,-0.2589,-0.0316,0.2274,0.154141,35.6,-460.168563,-460.157794,-460.15685,-460.206448,9
62257,CC(OCCC=O)C=O,1.5331,74.56,-0.2596,-0.0358,0.2237,0.154031,35.732,-460.169183,-460.158376,-460.157432,-460.207435,9
62258,CN(CCCC=O)C=O,1.8305,79.52,-0.2474,-0.0307,0.2167,0.168393,35.722,-440.31877,-440.308096,-440.307152,-440.356648,9
62259,CN(CCNC=O)C=O,6.1208,74.95,-0.2422,0.0161,0.2582,0.158325,35.001,-456.391154,-456.380761,-456.379817,-456.428422,9
62260,CN(CCOC=N)C=O,5.128,75.28,-0.2482,0.0196,0.2678,0.157785,34.599,-456.358665,-456.348461,-456.347517,-456.395735,9
62261,CN(CCOC=O)C=O,6.0503,71.0,-0.2558,0.0001,0.2559,0.14553,33.599,-476.261852,-476.251805,-476.250861,-476.298864,9
62262,OC(CCCC=O)C=O,1.9385,75.02,-0.252,-0.0452,0.2069,0.155447,35.262,-460.181354,-460.171019,-460.170074,-460.218509,9
62263,OC(CCNC=O)C=O,2.2024,71.03,-0.2564,-0.0407,0.2156,0.145557,34.441,-476.254537,-476.244527,-476.243583,-476.29102,9
62264,OC(CCOC=N)C=O,1.9757,73.27,-0.2638,-0.0471,0.2167,0.144722,34.279,-476.221412,-476.211248,-476.210304,-476.259072,9
62265,OC(CCOC=O)C=O,3.2315,68.18,-0.2809,-0.0517,0.2293,0.132677,33.203,-496.124986,-496.115154,-496.114209,-496.161696,9
62266,OC(CNCC=O)C=O,2.8422,70.97,-0.2402,-0.0449,0.1953,0.143512,35.261,-476.211116,-476.200603,-476.199659,-476.248822,9
62267,OC(COCC=O)C=O,3.8341,66.79,-0.241,-0.0546,0.1863,0.131475,33.725,-496.092186,-496.082329,-496.081385,-496.128542,9
62268,CC1(C#C)C2C3C1CN23,1.7552,80.46,-0.2405,0.0382,0.2787,0.147082,31.348,-364.708452,-364.700674,-364.69973,-364.740198,9
62269,CC1(C#C)C2C3CC1C23,0.7291,84.47,-0.2456,0.0585,0.3041,0.158703,32.36,-348.669097,-348.661134,-348.66019,-348.701013,9
62270,CC1(C#C)C2C3CC1N23,1.9493,80.66,-0.2442,0.0487,0.2929,0.147283,31.354,-364.717099,-364.709234,-364.70829,-364.749007,9
62271,CC1(C#C)C2C3CN1C23,1.8375,81.09,-0.2294,0.0454,0.2748,0.14679,31.58,-364.695351,-364.687524,-364.68658,-364.727153,9
62272,CC1(C#C)C2C3OC1C23,1.3364,76.78,-0.232,0.0486,0.2806,0.134298,30.989,-384.584366,-384.576615,-384.575671,-384.616165,9
62273,CC1(C#C)C2CC3C2N13,1.835,80.89,-0.2393,0.0428,0.2821,0.14683,31.496,-364.707805,-364.699968,-364.699024,-364.739633,9
62274,CC1(C#N)C2C3C1CN23,4.2238,74.96,-0.2579,0.018,0.2759,0.136824,29.264,-380.81624,-380.808796,-380.807852,-380.847853,9
62275,CC1(C#N)C2C3CC1C23,4.1356,78.91,-0.2698,0.0406,0.3103,0.148509,30.224,-364.778548,-364.770938,-364.769994,-364.810313,9
62276,CC1(C#N)C2C3CC1N23,4.9805,75.19,-0.2641,0.0294,0.2936,0.137007,29.275,-380.824872,-380.817351,-380.816407,-380.856625,9
62277,CC1(C#N)C2C3CN1C23,4.8627,75.52,-0.2498,0.0263,0.2761,0.136543,29.484,-380.803264,-380.795795,-380.794851,-380.834886,9
62278,CC1(C#N)C2C3OC1C23,3.205,71.43,-0.2552,0.0296,0.2849,0.124097,28.848,-400.692583,-400.685197,-400.684253,-400.724205,9
62279,CC1(C#N)C2CC3C2N13,4.6753,75.39,-0.2609,0.0237,0.2846,0.136532,29.442,-380.815391,-380.807892,-380.806948,-380.84707,9
62280,NC1(C#N)C2C3C1CN23,4.7887,71.45,-0.2507,0.0151,0.2659,0.125743,28.92,-396.856583,-396.849269,-396.848325,-396.888045,9
62281,NC1(C#N)C2C3CC1C23,4.6068,75.46,-0.2524,0.0291,0.2815,0.137497,29.877,-380.823994,-380.816548,-380.815603,-380.855533,9
62282,NC1(C#N)C2C3CC1N23,5.2828,71.77,-0.2588,0.0163,0.2751,0.125967,28.933,-396.869319,-396.861967,-396.861023,-396.900839,9
62283,NC1(C#N)C2C3NC1C23,4.4193,71.9,-0.2411,0.0273,0.2684,0.126314,28.922,-396.85837,-396.851162,-396.850218,-396.889705,9
62284,NC1(C#N)C2C3OC1C23,3.2288,68.09,-0.2503,0.0184,0.2687,0.113355,28.272,-416.739156,-416.732014,-416.73107,-416.770495,9
62285,OC1(C#C)C2C3C1CN23,2.2868,73.41,-0.2393,0.0248,0.2641,0.123326,30.164,-400.630787,-400.623238,-400.622294,-400.662395,9
62286,OC1(C#C)C2C3CC1C23,1.1434,77.58,-0.249,0.037,0.286,0.135141,31.077,-384.599104,-384.591424,-384.59048,-384.630777,9
62287,OC1(C#C)C2C3CC1N23,1.4738,73.92,-0.2501,0.0243,0.2743,0.123617,30.127,-400.645965,-400.638346,-400.637402,-400.677684,9
62288,OC1(C#C)C2C3OC1C23,2.3845,69.3,-0.2398,0.0319,0.2717,0.111239,29.123,-420.513612,-420.506416,-420.505472,-420.544927,9
62289,OC1(C#N)C2C3C1CN23,3.5997,68.04,-0.2592,0.0044,0.2636,0.112964,28.115,-416.736236,-416.729049,-416.728105,-416.767658,9
62290,OC1(C#N)C2C3CC1C23,3.2602,72.15,-0.2725,0.0179,0.2903,0.124855,28.976,-400.706102,-400.698799,-400.697855,-400.737571,9
62291,OC1(C#N)C2C3CC1N23,3.7749,68.59,-0.2703,0.0033,0.2737,0.113295,28.053,-416.750895,-416.743667,-416.742723,-416.782369,9
62292,OC1(C#N)C2C3NC1C23,5.5532,67.94,-0.25,0.0217,0.2717,0.113867,27.638,-416.740505,-416.733618,-416.732674,-416.771629,9
62293,OC1(C#N)C2C3OC1C23,4.3915,64.13,-0.2656,0.011,0.2766,0.100824,27.125,-436.619509,-436.612641,-436.611697,-436.65067,9
62294,CC1(C#C)C2C3CC2C13,0.6248,86.02,-0.2507,0.0503,0.301,0.158261,32.122,-348.646802,-348.638852,-348.637908,-348.678763,9
62295,CC1(C#C)C2C3CC2N13,1.7014,82.73,-0.2309,0.0338,0.2647,0.146362,31.456,-364.679143,-364.671285,-364.67034,-364.71102,9
62296,CC1(C#C)C2C3CN2C13,2.0327,82.84,-0.2328,0.0447,0.2775,0.146472,31.354,-364.675332,-364.667479,-364.666535,-364.707231,9
62297,CC1(C#C)C2C3OC2C13,1.6115,77.57,-0.2343,0.0425,0.2768,0.133712,30.979,-384.557954,-384.550165,-384.549221,-384.58988,9
62298,CC1(C#N)C2C3CC2C13,4.1172,80.4,-0.2984,0.0312,0.3296,0.148118,29.974,-364.755891,-364.748306,-364.747362,-364.787683,9
62299,CC1(C#N)C2C3CC2N13,4.4216,77.11,-0.2528,0.0136,0.2664,0.136058,29.406,-380.786363,-380.778841,-380.777897,-380.818093,9
62300,CC1(C#N)C2C3CN2C13,5.3928,77.21,-0.2509,0.0246,0.2755,0.136318,29.225,-380.783291,-380.775805,-380.774861,-380.815002,9
62301,CC1(C#N)C2C3OC2C13,3.293,72.18,-0.2527,0.0226,0.2753,0.123521,28.842,-400.665673,-400.65825,-400.657306,-400.697424,9
62302,NC1(C#N)C2C3CC2C13,3.0511,77.03,-0.266,0.0286,0.2947,0.137307,29.462,-380.800984,-380.79354,-380.792596,-380.832659,9
62303,NC1(C#N)C2C3CN2C13,4.3863,73.78,-0.2505,0.0219,0.2724,0.125503,28.721,-396.827767,-396.82042,-396.819476,-396.859362,9
62304,NC1(C#N)C2C3OC2C13,2.4867,68.89,-0.2511,0.02,0.2711,0.112753,28.293,-416.710869,-416.703611,-416.702667,-416.742475,9
62305,OC1(C#C)C2C3CC2C13,1.114,78.86,-0.2529,0.0351,0.288,0.134677,30.858,-384.573132,-384.565441,-384.564497,-384.604925,9
62306,OC1(C#C)C2C3CN2C13,1.1971,75.69,-0.2368,0.0272,0.264,0.12281,30.136,-400.600252,-400.592627,-400.591683,-400.632019,9
62307,OC1(C#C)C2C3OC2C13,2.3404,70.55,-0.2341,0.0255,0.2595,0.11017,29.682,-420.483565,-420.476058,-420.475114,-420.515291,9
62308,OC1(C#N)C2C3CC2C13,3.3741,73.32,-0.2869,0.0158,0.3027,0.124426,28.758,-400.679838,-400.672525,-400.671581,-400.711429,9
62309,OC1(C#N)C2C3CN2C13,4.3831,70.15,-0.2549,0.0068,0.2617,0.112555,28.048,-416.705551,-416.698318,-416.697374,-416.737082,9
62310,OC1(C#N)C2C3NC2C13,3.2575,69.5,-0.2446,0.0105,0.2551,0.112949,28.053,-416.712112,-416.704925,-416.703981,-416.743646,9
62311,OC1(C#N)C2C3OC2C13,2.3218,65.27,-0.2542,0.005,0.2592,0.09985,27.597,-436.588818,-436.581691,-436.580747,-436.620337,9
62312,CC1(C#C)C2C3CC3C12,0.88,85.7,-0.2151,0.0399,0.2551,0.157789,33.58,-348.635838,-348.627453,-348.626509,-348.668412,9
62313,CC1(C#C)C2C3CC3N12,1.8494,82.71,-0.2224,0.0273,0.2497,0.145871,32.724,-364.672135,-364.66391,-364.662966,-364.704528,9
62314,CC1(C#C)C2C3CN3C12,1.3859,82.86,-0.2251,0.0305,0.2556,0.146219,32.562,-364.674325,-364.666134,-364.66519,-364.706624,9
62315,CC1(C#C)C2C3NC3C12,2.266,82.26,-0.2133,0.0372,0.2505,0.145946,32.866,-364.677503,-364.669201,-364.668257,-364.710013,9
62316,CC1(C#C)C2C3OC3C12,1.6689,78.02,-0.2382,0.0258,0.264,0.133266,32.046,-384.563747,-384.555555,-384.554611,-384.59622,9
62317,CC1(C#N)C2C3CC3C12,4.3721,79.87,-0.2338,0.021,0.2548,0.147647,31.372,-364.744547,-364.736536,-364.735592,-364.776959,9
62318,CC1(C#N)C2C3CC3N12,5.2055,76.82,-0.2434,0.0072,0.2506,0.13564,30.592,-380.77917,-380.771302,-380.770358,-380.811408,9
62319,CC1(C#N)C2C3CN3C12,3.9863,77.07,-0.2461,0.011,0.2571,0.136083,30.355,-380.781811,-380.77401,-380.773066,-380.813917,9
62320,CC1(C#N)C2C3NC3C12,5.3448,76.46,-0.231,0.0185,0.2495,0.135841,30.624,-380.786433,-380.778527,-380.777583,-380.818729,9
62321,CC1(C#N)C2C3OC3C12,3.8974,72.31,-0.2593,0.0068,0.2661,0.123152,29.821,-400.671769,-400.663978,-400.663034,-400.703992,9
62322,NC1(C#N)C2C3CC3C12,3.1321,77.05,-0.2263,0.023,0.2492,0.13662,30.974,-380.794015,-380.786184,-380.78524,-380.825983,9
62323,NC1(C#N)C2C3CN3C12,2.9602,74.19,-0.2422,0.0112,0.2534,0.12496,29.989,-396.831324,-396.82364,-396.822696,-396.863215,9
62324,NC1(C#N)C2C3NC3C12,5.9218,73.21,-0.2241,0.0192,0.2432,0.125245,29.935,-396.833248,-396.82575,-396.824805,-396.864845,9
62325,NC1(C#N)C2C3OC3C12,4.3818,69.06,-0.2403,0.0072,0.2475,0.112407,29.29,-416.716849,-416.70941,-416.708466,-416.748438,9
62326,OC1(C#C)C2C3CC3C12,1.2936,78.9,-0.2152,0.0319,0.2471,0.134021,32.313,-384.566327,-384.558287,-384.557343,-384.59835,9
62327,OC1(C#C)C2C3CN3C12,1.1735,76.07,-0.2276,0.0219,0.2495,0.122432,31.285,-400.604163,-400.596286,-400.595342,-400.636091,9
62328,OC1(C#C)C2C3NC3C12,4.0261,74.84,-0.2271,0.0342,0.2613,0.122987,30.535,-400.611533,-400.60408,-400.603136,-400.643007,9
62329,OC1(C#C)C2C3OC3C12,3.2492,70.66,-0.2396,0.0205,0.2602,0.110209,30.028,-420.493594,-420.486181,-420.485237,-420.525056,9
62330,OC1(C#N)C2C3CC3C12,3.8758,73.14,-0.2344,0.0127,0.2471,0.123805,30.149,-400.67265,-400.664999,-400.664055,-400.704473,9
62331,OC1(C#N)C2C3CN3C12,2.7972,70.37,-0.249,0.0015,0.2505,0.112157,29.151,-416.709199,-416.701708,-416.700763,-416.740933,9
62332,OC1(C#N)C2C3NC3C12,6.94,69.14,-0.2459,0.0152,0.2611,0.112664,28.409,-416.718298,-416.711205,-416.710261,-416.749607,9
62333,OC1(C#N)C2C3OC3C12,5.4099,65.07,-0.2692,0.0013,0.2706,0.099866,27.953,-436.599188,-436.592122,-436.591178,-436.63049,9
62334,CC1(C#C)C2CC(=O)C12,2.7567,80.84,-0.2438,-0.0225,0.2213,0.13363,32.813,-384.64699,-384.638432,-384.637488,-384.679893,9
62335,CC1(C#C)C2CC(=O)N12,3.7137,76.83,-0.2512,-0.0233,0.2279,0.121785,32.016,-400.693018,-400.684591,-400.683647,-400.725758,9
62336,CC1(C#C)C2N1CC2=O,2.0295,77.53,-0.2468,-0.0365,0.2102,0.121686,31.983,-400.679409,-400.671008,-400.670064,-400.712168,9
62337,CC1(C#C)C2NC(=O)C12,3.3013,77.24,-0.2448,-0.0118,0.233,0.122692,31.963,-400.70725,-400.698893,-400.697949,-400.739906,9
62338,CC1(C#C)C2OC(=N)C12,2.1391,78.67,-0.2521,-0.004,0.2481,0.122195,31.924,-400.684115,-400.675746,-400.674802,-400.716822,9
62339,CC1(C#C)C2OC(=O)C12,3.7273,72.96,-0.2666,-0.0207,0.2458,0.110188,30.873,-420.587254,-420.579065,-420.578121,-420.61986,9
62340,CC1(C#N)C2CC(=N)N12,5.7723,76.2,-0.2655,-0.0224,0.2431,0.123827,30.727,-396.897075,-396.888895,-396.887951,-396.929678,9
62341,CC1(C#N)C2CC(=O)C12,2.7685,74.92,-0.2633,-0.0399,0.2234,0.123328,30.708,-400.753047,-400.744826,-400.743881,-400.785828,9
62342,CC1(C#N)C2CC(=O)N12,4.5078,71.0,-0.2716,-0.0418,0.2298,0.111442,29.958,-416.797097,-416.789017,-416.788073,-416.829673,9
62343,CC1(C#N)C2N1CC2=O,2.946,71.6,-0.2696,-0.0547,0.2149,0.111366,29.924,-416.783806,-416.775752,-416.774807,-416.816394,9
62344,CC1(C#N)C2NC(=O)C12,2.6809,71.37,-0.2678,-0.0303,0.2375,0.112378,29.883,-416.812591,-416.804572,-416.803628,-416.845114,9
62345,CC1(C#N)C2OC(=N)C12,2.285,72.76,-0.2806,-0.023,0.2576,0.111892,29.817,-416.789109,-416.781089,-416.780145,-416.82167,9
62346,CC1(C#N)C2OC(=O)C12,0.7059,67.19,-0.2994,-0.0404,0.2589,0.099854,28.796,-436.691179,-436.683331,-436.682387,-436.723637,9
62347,NC1(C#C)C2OC(=N)C12,2.8183,75.23,-0.2364,-0.0052,0.2312,0.111009,31.546,-416.724968,-416.716649,-416.715704,-416.757746,9
62348,NC1(C#C)C2OC(=O)C12,4.1131,69.61,-0.2464,-0.022,0.2245,0.099086,30.453,-436.628314,-436.620237,-436.619293,-436.660826,9
62349,NC1(C#N)C2NC(=O)C12,2.1375,68.16,-0.2646,-0.0275,0.2371,0.101671,29.277,-432.858203,-432.85042,-432.849476,-432.890438,9
62350,NC1(C#N)C2OC(=N)C12,1.5067,69.58,-0.276,-0.0194,0.2566,0.100954,29.377,-432.831591,-432.82376,-432.822816,-432.863902,9
62351,NC1(C#N)C2OC(=O)C12,1.1305,64.01,-0.2918,-0.0357,0.256,0.088897,28.355,-452.733858,-452.726186,-452.725242,-452.766104,9
62352,OC1(C#C)C2CC(=O)C12,2.8554,73.85,-0.2437,-0.021,0.2227,0.109972,31.467,-420.572298,-420.564088,-420.563144,-420.60489,9
62353,OC1(C#C)C2NC(=O)C12,3.3652,70.3,-0.2476,-0.0144,0.2332,0.09907,30.564,-436.630919,-436.62289,-436.621945,-436.66331,9
62354,OC1(C#C)C2OC(=N)C12,2.4207,71.75,-0.2502,-0.0116,0.2387,0.098481,30.49,-436.604309,-436.596387,-436.595442,-436.636556,9
62355,OC1(C#C)C2OC(=O)C12,3.615,66.2,-0.2636,-0.0293,0.2343,0.086487,29.421,-456.507752,-456.500005,-456.499061,-456.539921,9
62356,OC1(C#N)C2CC(=O)C12,1.6344,68.06,-0.2644,-0.04,0.2244,0.099608,29.385,-436.676211,-436.668359,-436.667415,-436.708639,9
62357,OC1(C#N)C2OC(=N)C12,3.4327,65.88,-0.2797,-0.0311,0.2486,0.087993,28.537,-452.706929,-452.699303,-452.698359,-452.739056,9
62358,CC1(C#C)C2CC1C2=O,3.1108,79.03,-0.2432,0.0052,0.2485,0.134064,32.265,-384.618333,-384.610045,-384.609101,-384.650801,9
62359,CC1(C#C)C2NC1C2=O,1.8827,76.03,-0.2523,-0.0042,0.2482,0.122646,31.448,-400.65546,-400.647308,-400.646364,-400.687839,9
62360,CC1(C#C)C2OC1C2=O,2.7831,71.78,-0.2622,-0.018,0.2441,0.109341,31.111,-420.528125,-420.519963,-420.519019,-420.560581,9
62361,CC1(C#N)C2CC1C2=O,5.6314,73.66,-0.2604,-0.0137,0.2467,0.123654,30.266,-400.72409,-400.716101,-400.715157,-400.756481,9
62362,CC1(C#N)C2NC1C2=O,4.4529,70.78,-0.2696,-0.0233,0.2464,0.112245,29.462,-416.760366,-416.752539,-416.751595,-416.792596,9
62363,CC1(C#N)C2OC1C2=O,3.8648,66.66,-0.2803,-0.0378,0.2425,0.098902,29.142,-436.631875,-436.624034,-436.62309,-436.664184,9
62364,OC1(C#C)C2CC1C2=O,2.723,71.84,-0.2433,-0.0053,0.238,0.110515,30.931,-420.545329,-420.537393,-420.536449,-420.577471,9
62365,OC1(C#C)C2NC1C2=O,1.2633,68.62,-0.2512,-0.0199,0.2313,0.099202,29.756,-436.580573,-436.572937,-436.571993,-436.612512,9
62366,OC1(C#C)C2OC1C2=O,3.3485,64.7,-0.2601,-0.0286,0.2315,0.085448,29.969,-456.446422,-456.43847,-456.437526,-456.478742,9
62367,OC1(C#N)C2CC1C2=O,4.6243,66.6,-0.2626,-0.026,0.2365,0.100111,28.907,-436.648709,-436.641131,-436.640187,-436.680659,9
62368,OC1(C#N)C2NC1C2=O,4.8375,63.5,-0.2717,-0.0401,0.2316,0.088703,27.85,-452.682927,-452.675605,-452.674661,-452.714707,9
62369,OC1(C#N)C2OC1C2=O,2.9967,59.68,-0.2814,-0.0502,0.2311,0.074913,28.052,-472.547804,-472.540181,-472.539237,-472.579951,9
62370,CC1(C#C)C2CC1C=C2,0.5845,85.3,-0.2272,0.0107,0.2379,0.15879,32.85,-348.683322,-348.675291,-348.674347,-348.715203,9
62371,CC1(C#C)C2OC1C=C2,1.3056,77.47,-0.2377,-0.0064,0.2314,0.134358,31.529,-384.603466,-384.595624,-384.59468,-384.635244,9
62372,CC1(C#N)C2CC1C=C2,4.0494,79.84,-0.2445,-0.0053,0.2391,0.148655,30.699,-364.79318,-364.785515,-364.784571,-364.824874,9
62373,CC1(C#N)C2NC1C=C2,3.3904,76.12,-0.2359,-0.0184,0.2175,0.137289,29.922,-380.833626,-380.826102,-380.825157,-380.865207,9
62374,CC1(C#N)C2OC1C=C2,2.1671,72.23,-0.2572,-0.0234,0.2338,0.124159,29.407,-400.711399,-400.703929,-400.702985,-400.742976,9
62375,NC1(C#N)C2CC1C=C2,2.9901,76.56,-0.2421,-0.0059,0.2362,0.13776,30.223,-380.840606,-380.833079,-380.832135,-380.872154,9
62376,NC1(C#N)C2NC1C=C2,3.7327,73.62,-0.2361,-0.0174,0.2188,0.126481,29.411,-396.880697,-396.873413,-396.872469,-396.911995,9
62377,NC1(C#N)C2OC1C=C2,2.5201,69.69,-0.2543,-0.0232,0.2311,0.113326,28.935,-416.757501,-416.750247,-416.749303,-416.788831,9
62378,OC1(C#C)C2CC1C=C2,1.0756,78.59,-0.2292,0.0084,0.2376,0.135128,31.637,-384.613205,-384.605424,-384.60448,-384.644871,9
62379,OC1(C#C)C2NC1C=C2,2.3003,74.71,-0.2299,-0.0068,0.2232,0.124391,30.124,-400.655451,-400.648126,-400.647181,-400.686753,9
62380,OC1(C#C)C2OC1C=C2,3.0613,71.13,-0.2406,-0.0069,0.2337,0.110336,30.474,-420.527322,-420.519459,-420.518515,-420.559596,9
62381,OC1(C#N)C2CC1C=C2,3.162,73.18,-0.2483,-0.0088,0.2395,0.124872,29.52,-400.720542,-400.71315,-400.712206,-400.75198,9
62382,OC1(C#N)C2NC1C=C2,4.7173,69.48,-0.2487,-0.0238,0.2249,0.113987,28.145,-416.761944,-416.754943,-416.753998,-416.793088,9
62383,OC1(C#N)C2OC1C=C2,1.226,65.83,-0.2607,-0.0254,0.2354,0.10015,28.357,-436.632387,-436.62506,-436.624116,-436.663917,9
62384,CC1(C#C)C2CC1CC2,0.5264,87.65,-0.2521,0.0484,0.3005,0.183505,33.831,-349.915819,-349.907579,-349.906635,-349.947885,9
62385,CC1(C#C)C2CC1OC2,1.7849,80.78,-0.2362,0.0426,0.2788,0.159126,32.462,-385.830806,-385.82272,-385.821776,-385.862888,9
62386,CC1(C#C)C2CCC1O2,1.9415,80.73,-0.251,0.0532,0.3042,0.159023,32.596,-385.835866,-385.827748,-385.826804,-385.867967,9
62387,CC1(C#N)C2CC1CC2,3.9596,82.04,-0.295,0.0297,0.3247,0.173327,31.726,-366.025219,-366.01731,-366.016366,-366.057168,9
62388,CC1(C#N)C2CC1OC2,4.7123,75.25,-0.2562,0.0227,0.279,0.148887,30.389,-401.93914,-401.931399,-401.930454,-401.971053,9
62389,CC1(C#N)C2CCC1N2,3.662,78.91,-0.2475,0.033,0.2806,0.161826,31.07,-382.06263,-382.054811,-382.053867,-382.094576,9
62390,CC1(C#N)C2CCC1O2,4.9771,75.24,-0.2695,0.0342,0.3037,0.148769,30.51,-401.94448,-401.936701,-401.935757,-401.976434,9
62391,CC1(C#N)C2CN1CC2,3.9025,78.53,-0.2468,0.0126,0.2594,0.161589,30.91,-382.050184,-382.04243,-382.041486,-382.082014,9
62392,NC1(C#N)C2CC1CC2,2.8887,78.74,-0.2648,0.0265,0.2914,0.162424,31.253,-382.071559,-382.063824,-382.06288,-382.103302,9
62393,NC1(C#N)C2CC1OC2,3.7719,71.95,-0.2552,0.0196,0.2747,0.138064,29.871,-417.985579,-417.978038,-417.977093,-418.017238,9
62394,NC1(C#N)C2CCC1N2,2.7575,75.93,-0.2466,0.0248,0.2714,0.150764,30.688,-398.110111,-398.102364,-398.10142,-398.141983,9
62395,NC1(C#N)C2CCC1O2,4.0431,72.14,-0.2662,0.0257,0.292,0.137792,30.084,-417.991594,-417.983896,-417.982951,-418.023477,9
62396,OC1(C#C)C2CC1CC2,1.1754,80.48,-0.2512,0.0351,0.2863,0.159763,32.652,-385.842433,-385.834452,-385.833508,-385.874286,9
62397,OC1(C#C)C2CC1OC2,0.7512,73.74,-0.2325,0.0311,0.2636,0.135475,31.222,-421.756999,-421.749223,-421.748278,-421.788769,9
62398,OC1(C#C)C2CCC1O2,1.5772,74.05,-0.2529,0.0288,0.2818,0.135083,31.546,-421.766323,-421.758252,-421.757308,-421.798595,9
62399,OC1(C#N)C2CC1CC2,3.3988,75.0,-0.2852,0.0164,0.3017,0.149451,30.591,-401.949561,-401.941931,-401.940987,-401.981254,9
62400,OC1(C#N)C2CC1OC2,3.6027,68.32,-0.2552,0.0114,0.2666,0.125136,29.172,-437.862897,-437.855478,-437.854534,-437.894487,9
62401,OC1(C#N)C2CCC1N2,2.6,72.38,-0.253,0.0086,0.2616,0.137897,29.985,-417.990609,-417.982996,-417.982052,-418.022364,9
62402,OC1(C#N)C2CCC1O2,3.7287,68.67,-0.2735,0.0086,0.2821,0.124892,29.41,-437.871699,-437.864108,-437.863164,-437.9035,9
62403,CC1(C#C)C2CC2C1=O,3.1028,79.24,-0.2364,-0.0205,0.2159,0.133703,32.9,-384.645631,-384.636984,-384.63604,-384.678575,9
62404,CC1(C#C)C2CN2C1=O,3.6937,75.08,-0.2441,-0.0221,0.222,0.122092,31.963,-400.690357,-400.681835,-400.680891,-400.723239,9
62405,CC1(C#C)C2NC2C1=O,3.5268,75.75,-0.2373,-0.0288,0.2085,0.121991,32.239,-400.679754,-400.671198,-400.670254,-400.71267,9
62406,CC1(C#C)C2OC2C1=O,2.4888,71.77,-0.2435,-0.0406,0.2029,0.109264,31.426,-420.560745,-420.552292,-420.551348,-420.593637,9
62407,CC1(C#C)N2CC2C1=O,2.0104,76.06,-0.2432,-0.0331,0.2101,0.121726,32.092,-400.67937,-400.670861,-400.669917,-400.712192,9
62408,CC1(C#N)C2CC2C1=O,5.2889,73.8,-0.2615,-0.04,0.2215,0.123443,30.799,-400.752064,-400.743772,-400.742828,-400.784844,9
62409,CC1(C#N)C2CN2C1=N,5.0749,74.49,-0.2701,-0.0211,0.2491,0.12413,30.693,-396.898006,-396.889785,-396.888841,-396.93063,9
62410,CC1(C#N)C2CN2C1=O,5.4426,69.78,-0.2689,-0.0424,0.2265,0.111804,29.886,-416.794966,-416.786806,-416.785862,-416.827655,9
62411,CC1(C#N)C2NC2C1=O,5.0048,70.37,-0.2612,-0.0483,0.2129,0.1117,30.15,-416.785754,-416.777556,-416.776612,-416.818493,9
62412,CC1(C#N)C2OC2C1=O,3.3748,66.47,-0.269,-0.0608,0.2082,0.098944,29.357,-436.665577,-436.657477,-436.656533,-436.698293,9
62413,CC1(C#N)N2CC2C1=O,5.1483,70.6,-0.2675,-0.0535,0.214,0.111359,30.069,-416.783846,-416.775671,-416.774727,-416.816519,9
62414,NC1(C#C)C2CN2C1=O,3.6693,71.9,-0.2459,-0.0245,0.2214,0.111337,31.398,-416.734713,-416.72634,-416.725396,-416.767473,9
62415,NC1(C#N)C2CN2C1=N,4.5584,71.03,-0.254,-0.0303,0.2236,0.112941,30.424,-412.936519,-412.928352,-412.927408,-412.969143,9
62416,NC1(C#N)C2CN2C1=O,4.9494,66.4,-0.2557,-0.0488,0.207,0.10067,29.611,-432.835848,-432.827719,-432.826775,-432.868553,9
62417,OC1(C#C)C2CC2C1=O,2.1445,72.38,-0.2333,-0.027,0.2063,0.110019,31.654,-420.569962,-420.561539,-420.560595,-420.602808,9
62418,OC1(C#C)C2CN2C1=N,4.0966,73.1,-0.2494,-0.0165,0.2328,0.110673,31.488,-416.713914,-416.705582,-416.704637,-416.74662,9
62419,OC1(C#C)C2CN2C1=O,2.8052,68.33,-0.2437,-0.0312,0.2125,0.098417,30.696,-436.613243,-436.604962,-436.604018,-436.645995,9
62420,OC1(C#C)C2NC2C1=O,3.1776,68.84,-0.2323,-0.036,0.1962,0.098034,31.122,-436.598394,-436.589967,-436.589023,-436.631341,9
62421,OC1(C#C)C2OC2C1=O,2.8311,64.94,-0.2391,-0.047,0.192,0.085351,30.275,-456.479047,-456.470737,-456.469793,-456.511951,9
62422,OC1(C#N)C2CC2C1=O,4.2166,67.01,-0.2588,-0.0486,0.2102,0.099639,29.597,-436.674083,-436.666031,-436.665087,-436.706726,9
62423,OC1(C#N)C2CN2C1=N,4.2946,67.94,-0.2705,-0.0378,0.2327,0.100212,29.489,-432.816728,-432.80876,-432.807816,-432.849218,9
62424,OC1(C#N)C2CN2C1=O,3.9833,63.08,-0.2683,-0.0537,0.2146,0.087969,28.696,-452.715302,-452.707376,-452.706432,-452.747856,9
62425,OC1(C#N)C2NC2C1=O,3.8898,63.44,-0.2595,-0.0585,0.201,0.08755,29.141,-452.702152,-452.694054,-452.693109,-452.734967,9
62426,OC1(C#N)C2OC2C1=O,2.1684,59.64,-0.2672,-0.0701,0.1971,0.074849,28.303,-472.581497,-472.573522,-472.572577,-472.614245,9
62427,CC1(C#C)C2C=CCN12,1.9209,84.78,-0.2172,-0.0006,0.2167,0.146669,32.474,-364.75641,-364.748183,-364.747238,-364.788652,9
62428,CC1(C#C)C2CC=CC12,0.9416,88.24,-0.2219,0.0085,0.2304,0.158796,33.271,-348.72204,-348.713671,-348.712727,-348.754403,9
62429,CC1(C#C)C2CN=CN12,1.6766,80.22,-0.239,-0.0133,0.2258,0.13553,31.321,-380.817548,-380.809443,-380.808499,-380.849786,9
62430,CC1(C#C)C2OC=NC12,1.0451,75.32,-0.2336,0.0019,0.2355,0.123586,30.466,-400.708245,-400.700233,-400.699289,-400.740634,9
62431,CC1(C#N)C2C=CCN12,5.3371,78.76,-0.2404,-0.0173,0.2231,0.136489,30.317,-380.863911,-380.856048,-380.855104,-380.895988,9
62432,CC1(C#N)C2CC=CC12,4.5073,82.17,-0.2466,-0.0074,0.2392,0.148707,31.035,-364.830791,-364.822802,-364.821858,-364.862995,9
62433,CC1(C#N)C2CN=CN12,3.0639,74.26,-0.2629,-0.0311,0.2318,0.125244,29.218,-396.923036,-396.91529,-396.914346,-396.955109,9
62434,CC1(C#N)C2OC=NC12,3.4643,69.71,-0.263,-0.0157,0.2473,0.113376,28.274,-416.814694,-416.80704,-416.806096,-416.846984,9
62435,NC1(C#C)C2OC=NC12,1.7405,72.27,-0.2312,0.0109,0.2421,0.112822,29.936,-416.752834,-416.745088,-416.744144,-416.784771,9
62436,NC1(C#N)C2CC=CC12,4.7406,79.03,-0.2334,-0.0112,0.2222,0.137543,30.663,-380.872444,-380.864553,-380.863609,-380.904556,9
62437,NC1(C#N)C2OC=NC12,2.674,66.68,-0.2594,-0.0072,0.2522,0.102579,27.78,-432.859081,-432.851727,-432.850783,-432.890809,9
62438,OC1(C#C)C2CC=CC12,0.9458,81.43,-0.2201,0.0111,0.2312,0.134956,32.066,-384.645573,-384.637449,-384.636505,-384.677751,9
62439,OC1(C#C)C2NC=NC12,1.7497,73.02,-0.2126,0.0101,0.2227,0.111993,30.769,-416.755384,-416.747292,-416.746348,-416.78779,9
62440,OC1(C#C)C2OC=NC12,2.4598,68.61,-0.2355,0.0042,0.2397,0.099831,29.167,-436.628519,-436.620865,-436.61992,-436.660451,9
62441,OC1(C#N)C2CC=CC12,5.3974,75.12,-0.2503,-0.0199,0.2304,0.124689,29.841,-400.751656,-400.743943,-400.742999,-400.7836,9
62442,OC1(C#N)C2NC=NC12,4.6562,67.4,-0.237,-0.007,0.2299,0.101845,28.568,-432.861498,-432.85386,-432.852916,-432.893495,9
62443,OC1(C#N)C2OC=NC12,3.674,63.09,-0.2653,-0.0153,0.2501,0.089586,26.99,-452.732903,-452.725656,-452.724712,-452.7646,9
62444,CC1(C#C)C2CCCC12,1.1333,89.06,-0.2332,0.0595,0.2927,0.18273,34.896,-349.927284,-349.918273,-349.917329,-349.960622,9
62445,CC1(C#C)C2CCCN12,2.0306,85.6,-0.2233,0.0477,0.271,0.170704,34.112,-365.962721,-365.95385,-365.952905,-365.995937,9
62446,CC1(C#C)C2CCOC12,1.6483,82.47,-0.2278,0.0481,0.2758,0.158495,33.332,-385.845866,-385.837164,-385.83622,-385.878967,9
62447,CC1(C#C)C2COCC12,0.9367,82.07,-0.2425,0.0517,0.2941,0.158968,33.055,-385.849375,-385.840857,-385.839913,-385.882027,9
62448,CC1(C#C)C2OCOC12,0.7728,75.32,-0.2365,0.0393,0.2758,0.134212,31.817,-421.766032,-421.7575,-421.756556,-421.799168,9
62449,CC1(C#N)C2CCCC12,4.64,83.28,-0.2726,0.0412,0.3138,0.172683,32.65,-366.036527,-366.027907,-366.026963,-366.069694,9
62450,CC1(C#N)C2CCCN12,5.4212,79.84,-0.2473,0.0282,0.2754,0.160543,31.952,-382.070736,-382.062231,-382.061287,-382.103802,9
62451,CC1(C#N)C2CCOC12,4.5829,76.7,-0.2548,0.0289,0.2838,0.148385,31.117,-401.954055,-401.945716,-401.944771,-401.987049,9
62452,CC1(C#N)C2COCC12,3.2291,76.45,-0.2679,0.0327,0.3006,0.148876,30.831,-401.95768,-401.949552,-401.948608,-401.990143,9
62453,CC1(C#N)C2OCOC12,3.6541,69.7,-0.268,0.0193,0.2873,0.124012,29.65,-437.872866,-437.86467,-437.863726,-437.905992,9
62454,NC1(C#N)C2CCCC12,3.4624,80.28,-0.2647,0.0313,0.296,0.161936,32.08,-382.084451,-382.076149,-382.075205,-382.117052,9
62455,NC1(C#N)C2CCOC12,3.5475,73.53,-0.2457,0.0226,0.2683,0.137782,30.579,-418.000013,-417.991922,-417.990978,-418.032542,9
62456,NC1(C#N)C2COCC12,1.8459,73.4,-0.2503,0.0245,0.2749,0.137459,30.604,-417.999836,-417.991624,-417.99068,-418.032569,9
62457,NC1(C#N)C2OCOC12,2.6591,66.62,-0.2506,0.0113,0.2619,0.113396,29.163,-453.915654,-453.907752,-453.906808,-453.948104,9
62458,OC1(C#C)C2CCCC12,1.1205,82.34,-0.2353,0.0351,0.2704,0.159127,33.533,-385.854113,-385.845542,-385.844598,-385.88685,9
62459,OC1(C#C)C2CCOC12,2.1273,75.27,-0.2304,0.0327,0.2631,0.135089,31.719,-421.770076,-421.761897,-421.760953,-421.802588,9
62460,OC1(C#C)C2COCC12,2.0896,75.36,-0.2412,0.0292,0.2703,0.134769,31.966,-421.770444,-421.761999,-421.761055,-421.803245,9
62461,OC1(C#C)C2OCOC12,1.474,68.41,-0.2355,0.0167,0.2523,0.110668,30.526,-457.68473,-457.676555,-457.67561,-457.717341,9
62462,OC1(C#N)C2CCCC12,4.0144,76.6,-0.2712,0.0157,0.2869,0.148979,31.321,-401.961118,-401.952954,-401.95201,-401.993641,9
62463,OC1(C#N)C2CCOC12,5.0438,69.63,-0.261,0.0121,0.2731,0.124823,29.621,-437.876222,-437.868363,-437.867419,-437.908655,9
62464,OC1(C#N)C2COCC12,2.8548,69.79,-0.2599,0.0098,0.2697,0.12454,29.819,-437.876555,-437.868509,-437.867565,-437.909114,9
62465,OC1(C#N)C2OCOC12,3.3439,62.93,-0.2592,-0.0043,0.2548,0.1004,28.377,-473.789638,-473.781835,-473.780891,-473.822088,9
62466,CC1(C(=O)C=CC1=O)C,1.3389,75.16,-0.2459,-0.0935,0.1524,0.134615,32.234,-421.887454,-421.878673,-421.877729,-421.92088,9
62467,CC1(O)C(=O)C=CC1=O,2.6542,68.45,-0.2522,-0.1007,0.1515,0.11088,30.978,-457.806952,-457.798507,-457.797563,-457.8401,9
62468,CC1(C)C(=N)OC11CC1,2.5225,80.57,-0.2479,0.0325,0.2804,0.169145,35.23,-403.143348,-403.134131,-403.133187,-403.176795,9
62469,CC1(C(=O)CC12CC2)C,2.6023,82.72,-0.2342,-0.018,0.2162,0.17995,36.297,-387.0937,-387.084146,-387.083201,-387.128096,9
62470,CC1(C)C(=O)CC11CN1,2.5713,79.13,-0.2367,-0.0232,0.2135,0.168618,35.444,-403.134886,-403.12545,-403.124506,-403.169265,9
62471,CC1(C)C(=O)CC11CO1,2.1206,75.52,-0.2398,-0.0269,0.2129,0.155812,34.774,-423.017971,-423.008593,-423.007649,-423.052133,9
62472,CC1(C(=O)NC12CC2)C,3.5219,80.01,-0.2381,0.0398,0.2778,0.168952,35.892,-403.164192,-403.15469,-403.153746,-403.198026,9
62473,CC1(C(=O)OC12CC2)C,4.0115,75.4,-0.2664,0.0144,0.2808,0.157138,34.199,-423.047498,-423.038406,-423.037462,-423.080898,9
62474,CC1(N)C(=O)OC11CC1,3.0105,72.17,-0.243,0.0081,0.2511,0.146465,33.671,-439.092687,-439.083789,-439.082845,-439.125857,9
62475,CC1(O)C(=N)NC11CC1,2.5526,77.96,-0.229,0.0272,0.2562,0.157409,35.589,-419.183959,-419.174598,-419.173653,-419.217588,9
62476,CC1(O)C(=N)OC11CC1,1.5738,73.75,-0.255,0.0198,0.2749,0.145214,34.19,-439.067691,-439.058587,-439.057643,-439.101185,9
62477,CC1(O)C(=O)CC11CC1,1.9283,76.03,-0.2337,-0.027,0.2067,0.156005,35.272,-423.019162,-423.009637,-423.008693,-423.053989,9
62478,CC1(O)C(=O)CC11CN1,2.0597,72.53,-0.2466,-0.0358,0.2108,0.14533,34.096,-439.061339,-439.052198,-439.051254,-439.09499,9
62479,CC1(O)C(=O)CC11CO1,2.1524,68.87,-0.2384,-0.0387,0.1997,0.132062,33.56,-458.937639,-458.928532,-458.927587,-458.971816,9
62480,CC1(O)C(=O)NC11CC1,2.5772,73.11,-0.2399,0.0263,0.2661,0.145186,34.742,-439.088458,-439.079148,-439.078204,-439.122151,9
62481,CC1(O)C(=O)OC11CC1,3.4635,68.67,-0.2591,0.0029,0.262,0.133318,33.086,-458.970199,-458.961322,-458.960378,-459.003454,9
62482,CC1(C)C(=N)OCC1=O,1.0352,72.9,-0.2573,-0.0392,0.2181,0.146223,33.248,-439.129904,-439.12078,-439.119836,-439.164644,9
62483,CC1(C(=O)CCC1=O)C,1.4929,74.9,-0.2374,-0.0398,0.1976,0.156993,34.443,-423.08781,-423.078336,-423.077392,-423.123115,9
62484,CC1(C(=O)CNC1=O)C,2.0838,72.07,-0.2437,-0.0345,0.2091,0.146601,33.593,-439.15811,-439.148879,-439.147935,-439.192533,9
62485,CC1(C(=O)COC1=O)C,1.5286,67.92,-0.2578,-0.0466,0.2113,0.134116,32.295,-459.031269,-459.022287,-459.021343,-459.065779,9
62486,CC1(O)C(=N)NCC1=O,4.6516,70.16,-0.244,-0.0347,0.2093,0.135093,33.26,-455.175343,-455.166454,-455.16551,-455.208836,9
62487,CC1(O)C(=N)OCC1=O,2.7756,66.15,-0.2567,-0.0465,0.2102,0.122578,31.995,-475.050596,-475.041907,-475.040963,-475.084017,9
62488,CC1(C(=O)CCC1=O)O,3.6236,68.39,-0.2426,-0.0546,0.1879,0.133504,33.04,-459.009484,-459.000497,-458.999553,-459.04342,9
62489,CC1(O)C(=O)CNC1=O,3.4983,65.29,-0.252,-0.042,0.2099,0.123075,32.189,-475.078662,-475.069922,-475.068978,-475.112102,9
62490,CC1(O)C(=O)COC1=O,2.0489,61.27,-0.264,-0.0557,0.2083,0.11036,31.08,-494.95007,-494.941487,-494.940543,-494.98345,9
62491,CC1(C(C1(C)C)C#C)C,0.9469,93.71,-0.2328,0.0531,0.2858,0.201381,41.923,-351.126773,-351.115572,-351.114628,-351.162026,9
62492,CC1(C)C(C#C)C1(C)O,0.8072,86.67,-0.227,0.0508,0.2778,0.177979,40.639,-387.05488,-387.04416,-387.043216,-387.089399,9
62493,CC1(C(C1(C)C)C#N)C,4.3963,87.89,-0.2723,0.0348,0.3071,0.191285,39.71,-367.236042,-367.225251,-367.224307,-367.271072,9
62494,CC1(C)C(C#N)C1(C)O,3.4242,81.05,-0.2589,0.0326,0.2915,0.167867,38.399,-403.16387,-403.153571,-403.152626,-403.198172,9
62495,CC1(N)C(C#N)C1(C)N,4.022,81.7,-0.2271,0.0354,0.2624,0.169932,38.56,-399.330308,-399.320105,-399.319161,-399.36447,9
62496,CC1(N)C(C#N)C1(C)O,3.2348,78.19,-0.232,0.0325,0.2645,0.156898,38.092,-419.2092,-419.199079,-419.198135,-419.243253,9
62497,CC1(O)C(C#C)C1(C)O,1.3515,79.69,-0.222,0.0491,0.2711,0.154001,39.612,-422.975919,-422.965418,-422.964474,-423.010246,9
62498,CC1(O)C(C#N)C1(C)O,2.3051,74.3,-0.2518,0.0311,0.2829,0.143888,37.342,-439.084647,-439.074591,-439.073647,-439.118733,9
62499,CC1(C)C(C#C)C1C#C,1.0212,89.33,-0.2371,0.0293,0.2664,0.155022,38.104,-348.684795,-348.674693,-348.673749,-348.719089,9
62500,CC1(C)C(C#C)C1C#N,4.2211,83.8,-0.2599,0.0111,0.271,0.144917,35.858,-364.792137,-364.782433,-364.781489,-364.826251,9
62501,CC1(C)C(C#N)C1C#N,6.3995,78.4,-0.3028,-0.0086,0.2942,0.13461,33.791,-380.89655,-380.887204,-380.88626,-380.930495,9
62502,CC1(N)C(C#N)C1C#N,6.4963,75.47,-0.2645,-0.0086,0.2559,0.123473,33.559,-396.938789,-396.92954,-396.928596,-396.97263,9
62503,CC1(O)C(C#C)C1C#C,1.4218,81.78,-0.2366,0.0255,0.2621,0.131288,36.943,-384.609388,-384.599584,-384.59864,-384.643421,9
62504,CC1(O)C(C#C)C1C#N,3.2816,76.44,-0.2654,0.0075,0.2729,0.121093,34.718,-400.716391,-400.706974,-400.70603,-400.750275,9
62505,CC1(O)C(C#N)C1C#N,5.8112,71.24,-0.291,-0.0124,0.2787,0.110745,32.665,-416.820055,-416.811002,-416.810058,-416.853741,9
62506,CC1(C(C1(C)C)(C)C)C,0.0008,96.53,-0.2449,0.0731,0.318,0.2479,45.568,-353.559996,-353.547793,-353.546849,-353.596303,9
62507,CC1(C(C1(C)O)(C)C)C,1.2596,89.43,-0.233,0.0664,0.2994,0.22425,44.42,-389.490756,-389.478877,-389.477933,-389.526423,9
62508,CC1(C)C(C)(O)C1(C)O,2.0342,82.35,-0.2218,0.0611,0.2829,0.200906,43.103,-425.419371,-425.40796,-425.407016,-425.454259,9
62509,CC1(O)C(C)(O)C1(C)O,1.4553,74.82,-0.2186,0.0543,0.273,0.177322,41.737,-461.349112,-461.338028,-461.337084,-461.383752,9
62510,CC1(C(C1(C)C)C=O)C,3.549,88.63,-0.2374,-0.0145,0.2229,0.202244,40.381,-388.302849,-388.292009,-388.291065,-388.337906,9
62511,CC1(C)C(C=O)C1(C)O,2.8461,82.0,-0.2389,-0.0168,0.2221,0.178418,39.257,-424.231323,-424.220783,-424.219839,-424.266037,9
62512,CC1(C(N1C=O)(C)C)C,3.7383,84.63,-0.2429,0.0113,0.2542,0.190212,39.678,-404.36401,-404.35307,-404.352125,-404.39935,9
62513,CC1(O)C(C=O)C1(C)O,2.3115,75.44,-0.2402,-0.0186,0.2216,0.154267,38.28,-460.152399,-460.142052,-460.141108,-460.186959,9
62514,CC1(C)C(C#C)N1C=O,3.803,80.81,-0.2501,0.0009,0.251,0.143765,35.794,-401.915592,-401.905746,-401.904802,-401.949941,9
62515,CC1(C)C(C#N)N1C=O,5.8946,75.35,-0.2697,-0.017,0.2527,0.133394,33.759,-418.020024,-418.010529,-418.009585,-418.054213,9
62516,CC1(C)C(C=O)C1C#C,3.1644,84.48,-0.2421,-0.0238,0.2183,0.1555,36.765,-385.863026,-385.853065,-385.852121,-385.897559,9
62517,CC1(C)C(C=O)C1C#N,4.5297,78.84,-0.2613,-0.04,0.2214,0.145127,34.696,-401.969398,-401.959764,-401.95882,-402.003848,9
62518,CC1(O)C(C=O)C1C#C,3.9583,77.12,-0.2418,-0.0276,0.2141,0.131415,35.755,-421.787038,-421.77728,-421.776336,-421.821471,9
62519,CC1(O)C(C=O)C1C#N,4.2298,71.72,-0.2631,-0.0437,0.2194,0.121147,33.613,-437.892959,-437.883582,-437.882638,-437.927226,9
62520,CC1(C)C(C=O)C1C=O,3.5936,79.92,-0.2519,-0.0411,0.2108,0.155731,35.577,-423.038351,-423.028466,-423.027522,-423.073242,9
62521,CC1(C)C(C=O)N1C=O,5.0431,76.06,-0.2539,-0.0408,0.2131,0.144034,34.604,-439.094018,-439.08428,-439.083336,-439.128703,9
62522,CC1(O)C(C=O)C1C=O,4.6434,72.33,-0.2426,-0.0491,0.1935,0.132024,34.333,-458.965642,-458.956079,-458.955135,-459.000084,9
62523,CC1(C)C(CC1=O)C#C,2.0821,82.17,-0.2399,-0.0222,0.2177,0.155556,36.431,-385.874594,-385.864794,-385.86385,-385.909015,9
62524,CC1(C)C(CC1=O)C#N,2.1156,76.86,-0.2573,-0.0381,0.2192,0.145359,34.291,-401.982036,-401.97262,-401.971675,-402.016263,9
62525,CC1(C)C(NC1=O)C#C,3.1883,79.03,-0.2455,0.0223,0.2678,0.14492,35.638,-401.944123,-401.93444,-401.933495,-401.978469,9
62526,CC1(C)C(OC1=N)C#C,2.3683,79.88,-0.2658,0.0094,0.2752,0.145008,35.03,-401.920683,-401.911259,-401.910314,-401.954627,9
62527,CC1(C)C(OC1=N)C#N,2.9485,74.47,-0.2879,-0.0119,0.276,0.134562,33.064,-418.024311,-418.01523,-418.014286,-418.058071,9
62528,CC1(C)C(OC1=O)C#C,3.9901,74.64,-0.2689,0.0047,0.2736,0.133035,33.985,-421.824702,-421.815418,-421.814473,-421.85857,9
62529,CC1(C)C(OC1=O)C#N,3.9627,69.39,-0.2915,-0.0171,0.2744,0.122587,32.025,-437.927472,-437.91853,-437.91758600000003,-437.961153,9
62530,CC1(N)C(NC1=N)C#N,2.8861,75.15,-0.2488,0.0031,0.2519,0.135862,34.083,-414.188904,-414.179671,-414.178727,-414.222632,9
62531,CC1(N)C(OC1=N)C#C,1.3429,76.47,-0.2464,0.0097,0.2561,0.134129,34.59,-417.96549,-417.956199,-417.955255,-417.999293,9
62532,CC1(N)C(OC1=N)C#N,3.1137,71.1,-0.2638,-0.0099,0.2539,0.123613,32.698,-434.06896,-434.05999,-434.059046,-434.102597,9
62533,CC1(N)C(OC1=O)C#C,4.6449,71.42,-0.2557,0.0019,0.2576,0.122066,33.607,-437.868959,-437.859847,-437.858903,-437.902621,9
62534,CC1(N)C(OC1=O)C#N,3.8026,66.12,-0.2644,-0.0177,0.2467,0.111622,31.681,-453.971639,-453.962828,-453.961883,-454.005168,9
62535,CC1(O)C(CC1=O)C#C,1.237,75.52,-0.2379,-0.0328,0.2051,0.131779,35.282,-421.796178,-421.786603,-421.785658,-421.830505,9
62536,CC1(O)C(CC1=O)C#N,3.307,70.26,-0.2551,-0.049,0.2061,0.121507,33.187,-437.903458,-437.894244,-437.8933,-437.937632,9
62537,CC1(O)C(NC1=N)C#C,3.2388,76.89,-0.2452,0.0136,0.2588,0.133445,35.229,-417.963963,-417.954548,-417.953604,-417.997798,9
62538,CC1(O)C(NC1=N)C#N,3.3364,71.66,-0.265,-0.004,0.261,0.123008,33.289,-434.069281,-434.060173,-434.059228,-434.10301,9
62539,CC1(O)C(NC1=O)C#C,3.672,72.11,-0.2427,0.0095,0.2522,0.12132,34.309,-437.869262,-437.859946,-437.859002,-437.903187,9
62540,CC1(O)C(OC1=N)C#C,2.3421,73.01,-0.2706,0.0029,0.2735,0.121269,33.766,-437.84583,-437.836712,-437.835767,-437.879512,9
62541,CC1(O)C(OC1=N)C#N,2.685,67.72,-0.2941,-0.0169,0.2772,0.110735,31.874,-453.948527,-453.939714,-453.93877,-453.982084,9
62542,CC1(O)C(OC1=O)C#C,3.1525,68.0,-0.2652,-0.0051,0.2601,0.108885,33.033,-457.745657,-457.736422,-457.735478,-457.779704,9
62543,CC1(O)C(OC1=O)C#N,4.6057,62.8,-0.2856,-0.0257,0.2599,0.098397,31.088,-473.847936,-473.839038,-473.838094,-473.881796,9
62544,CC1(C)C(CC1=O)C=O,0.6019,77.32,-0.2501,-0.0345,0.2156,0.15564,35.178,-423.050471,-423.040723,-423.039778,-423.085514,9
62545,CC1(C)C(NC1=O)C=O,3.7274,73.29,-0.2514,-0.0409,0.2106,0.145048,34.282,-439.122157,-439.11262,-439.111676,-439.156566,9
62546,CC1(C)C(OC1=N)C=O,3.4203,73.99,-0.2617,-0.0425,0.2192,0.144935,33.8,-439.095974,-439.086603,-439.085659,-439.13028,9
62547,CC1(C)C(OC1=O)C=O,5.0168,69.04,-0.2712,-0.0488,0.2223,0.133009,32.748,-458.999505,-458.990279,-458.989335,-459.033715,9
62548,CC1(C(=O)CN1C=O)C,2.8013,74.63,-0.2536,-0.0427,0.2108,0.144574,34.134,-439.118971,-439.109263,-439.108319,-439.154971,9
62549,CC1(O)C(CC1=O)C=O,1.3995,70.42,-0.2474,-0.0423,0.2051,0.131885,34.062,-458.975208,-458.965648,-458.964704,-459.010358,9
62550,CC1(O)C(NC1=N)C=O,2.8279,71.68,-0.245,-0.0375,0.2075,0.133248,34.366,-455.141925,-455.132405,-455.131461,-455.176438,9
62551,CC1(O)C(NC1=O)C=O,3.0582,65.95,-0.2563,-0.0363,0.22,0.121306,33.094,-475.047672,-475.038307,-475.037362,-475.082001,9
62552,CC1(O)C(OC1=N)C=O,3.1433,67.39,-0.2672,-0.0641,0.2032,0.121524,32.351,-475.022169,-475.01319,-475.012245,-475.056225,9
62553,CC1(C)C2(C)CCC12C,0.2538,93.59,-0.2303,0.0817,0.312,0.22712,40.461,-352.345265,-352.334817,-352.333872,-352.379432,9
62554,CC1(C)C2(C)CCC12O,1.0667,86.15,-0.2334,0.0708,0.3042,0.203625,39.246,-388.270921,-388.260781,-388.259837,-388.304719,9
62555,CC1(C)C2(C)COC12C,1.6902,86.33,-0.2205,0.0798,0.3004,0.203147,38.903,-388.266775,-388.256565,-388.255621,-388.30079,9
62556,CC1(C)C2(O)COC12C,1.2975,79.15,-0.2168,0.0614,0.2782,0.179383,37.765,-424.190379,-424.180457,-424.179513,-424.224072,9
62557,CC1(C)C2(O)CCC12O,2.3756,78.81,-0.2168,0.0595,0.2763,0.179413,38.33,-424.193901,-424.183729,-424.182785,-424.228235,9
62558,CC1(O)C2(C)CCC12C,1.1591,86.53,-0.2274,0.0685,0.2959,0.203342,39.356,-388.274553,-388.264393,-388.263448,-388.308322,9
62559,CC1(O)C2(C)CCC12O,1.9468,79.01,-0.2258,0.0609,0.2867,0.180204,37.682,-424.199366,-424.189675,-424.188731,-424.232732,9
62560,CC1(O)C2(C)COC12C,0.818,79.23,-0.2149,0.0655,0.2804,0.179313,37.837,-424.193994,-424.184023,-424.183078,-424.227737,9
62561,CC1(O)C2(O)COC12C,2.3845,71.91,-0.2174,0.0469,0.2642,0.156114,36.221,-460.115515,-460.106016,-460.105071,-460.148804,9
62562,CC1(O)C2(O)CCC12O,2.7289,71.72,-0.2183,0.0524,0.2707,0.157153,35.786,-460.124896,-460.115824,-460.11488,-460.157637,9
62563,CC1(C)C2C(=N)OC12C,3.1626,81.97,-0.2505,0.0233,0.2739,0.168887,35.654,-403.138849,-403.129541,-403.128596,-403.172145,9
62564,CC1(C)C2C(=O)CC12C,3.6164,84.3,-0.2338,-0.0049,0.2289,0.180222,36.501,-387.096063,-387.086568,-387.085624,-387.129625,9
62565,CC1(C)C2C(=O)CC12O,2.6218,77.3,-0.2364,-0.0077,0.2287,0.156552,35.324,-423.020569,-423.011397,-423.010453,-423.053784,9
62566,CC1(C)C2C(=O)NC12C,4.1024,80.35,-0.2371,0.0135,0.2506,0.169322,35.668,-403.158316,-403.149044,-403.1481,-403.191537,9
62567,CC1(C)C2C(=O)OC12C,4.5832,76.43,-0.2655,0.0059,0.2714,0.156867,34.63,-423.042863,-423.033725,-423.032781,-423.076069,9
62568,CC1(C)N2C(=O)CC12C,4.1944,80.04,-0.2389,-0.004,0.2349,0.168462,35.782,-403.148547,-403.139151,-403.138207,-403.182004,9
62569,CC1(O)C2C(=N)OC12C,2.3374,74.96,-0.2503,0.0211,0.2714,0.145081,34.56,-439.064137,-439.055087,-439.054143,-439.097196,9
62570,CC1(O)C2C(=O)CC12C,2.8011,77.48,-0.2349,-0.0071,0.2278,0.156503,35.371,-423.023119,-423.013939,-423.012995,-423.056325,9
62571,CC1(O)C2C(=O)CC12O,3.6412,70.25,-0.2374,-0.0081,0.2293,0.133035,33.95,-458.948267,-458.939489,-458.938545,-458.981089,9
62572,CC1(O)C2C(=O)NC12C,3.3675,73.46,-0.2385,0.0123,0.2508,0.145524,34.597,-439.084889,-439.075868,-439.074924,-439.117863,9
62573,CC1(O)C2C(=O)OC12C,3.994,69.66,-0.2654,0.0038,0.2692,0.133099,33.513,-458.968334,-458.959472,-458.958528,-459.001274,9
62574,CC1(C)C2C1C1CC2C1,0.021,89.4,-0.2441,0.0926,0.3367,0.208132,33.405,-351.113289,-351.105356,-351.104412,-351.145087,9
62575,CC1(C)C2C1C1CC2O1,1.6496,82.35,-0.2428,0.0822,0.325,0.183293,32.356,-387.043311,-387.035431,-387.034487,-387.075082,9
62576,CC1(C)C2C3CC(C3)N12,1.3358,86.16,-0.2157,0.0901,0.3057,0.196177,32.715,-367.153476,-367.145679,-367.144735,-367.185106,9
62577,CC1(O)C2C1C1CC2C1,1.3319,82.59,-0.2369,0.0722,0.3091,0.184103,32.425,-387.046265,-387.038523,-387.037579,-387.077805,9
62578,CC1(O)C2C1C1CC2O1,2.9187,74.5,-0.2307,0.0681,0.2988,0.160329,30.34,-422.977918,-422.970706,-422.969762,-423.009012,9
62579,CC1(C)C2C1C1CCC21,0.1946,89.33,-0.2269,0.0822,0.3091,0.206535,34.723,-351.097344,-351.088908,-351.087964,-351.129603,9
62580,CC1(C)C2C1C1OCC21,1.7606,81.81,-0.2409,0.0609,0.3017,0.182752,32.932,-387.023763,-387.015654,-387.01471,-387.055726,9
62581,CC1(C)C2C3OCC3N12,0.184,78.42,-0.2255,0.0455,0.271,0.170904,32.218,-403.061134,-403.05317,-403.052226,-403.092935,9
62582,CC1(O)C2C1C1CCC21,1.4037,81.99,-0.2271,0.0687,0.2958,0.182658,33.592,-387.031593,-387.023437,-387.022493,-387.063476,9
62583,CC1(O)C2C1C1OCC21,2.5149,74.1,-0.2362,0.0497,0.2859,0.159788,30.932,-422.960089,-422.952596,-422.951652,-422.99146,9
62584,CC1(C)C2C3C(N13)C2=O,2.4948,75.13,-0.2331,-0.0045,0.2287,0.146464,31.322,-401.906872,-401.898954,-401.89801,-401.938762,9
62585,CC1(C)C2C3C1C(=O)N23,4.3537,74.61,-0.2454,0.0046,0.25,0.146684,31.247,-401.913902,-401.905982,-401.905038,-401.945817,9
62586,CC1(C)C2C3C2C(=O)C13,3.4985,78.68,-0.2334,0.0105,0.2439,0.158385,32.117,-385.868748,-385.860736,-385.859792,-385.90069,9
62587,CC1(C)C2C3C2C(=O)N13,4.1631,75.06,-0.2423,0.0046,0.2469,0.146539,31.307,-401.908939,-401.901028,-401.900083,-401.940832,9
62588,CC1(C)C2C3N2C1C3=O,3.1942,75.25,-0.247,-0.0135,0.2335,0.146904,31.135,-401.913828,-401.905908,-401.904963,-401.945773,9
62589,CC1(O)C2C3C1C(=O)N23,5.2985,67.79,-0.2451,0.005,0.25,0.122918,30.092,-437.842436,-437.834753,-437.833809,-437.874172,9
62590,CC1(O)C2C3C2C(=O)C13,2.4005,71.65,-0.2355,0.0059,0.2414,0.134684,30.99,-421.795007,-421.787228,-421.786283,-421.82679,9
62591,CC1(O)C2C3N2C1C3=O,2.7594,68.42,-0.2502,-0.0173,0.2329,0.123067,30.041,-437.838207,-437.830521,-437.829577,-437.869972,9
62592,CC1(C)C2C3C2C2C3C12,0.0839,83.37,-0.2154,0.0893,0.3047,0.183334,31.967,-349.918409,-349.910849,-349.909905,-349.949659,9
62593,CC1(C)C2C3C2C2C3N12,1.4382,79.73,-0.2215,0.0749,0.2964,0.171521,31.104,-365.963617,-365.956186,-365.955242,-365.994774,9
62594,CC1(C)C2C3C2N2C3C12,1.8008,79.5,-0.2214,0.0756,0.297,0.171809,30.968,-365.960896,-365.953459,-365.952514,-365.992097,9
62595,CC1(O)C2C3C2C2C3C12,1.3249,76.3,-0.2166,0.0729,0.2895,0.159675,30.839,-385.843682,-385.836333,-385.835388,-385.874799,9
62596,CC1(O)C2C3C2N2C3C12,2.3199,72.48,-0.2238,0.0609,0.2846,0.148088,29.849,-401.885187,-401.877953,-401.877009,-401.916262,9
62597,CC1(C)C2C3C4C1C2N34,2.0143,79.72,-0.2266,0.0694,0.2959,0.17183,30.583,-365.933061,-365.925731,-365.924787,-365.964154,9
62598,CC1(C)C2C3C4C2C1N34,1.7366,80.32,-0.225,0.0785,0.3035,0.171526,30.767,-365.929875,-365.922472,-365.921527,-365.961044,9
62599,CC1(C)C2C3C4C3C1C24,0.0815,84.17,-0.2352,0.0857,0.3208,0.183161,31.657,-349.887605,-349.880135,-349.879191,-349.918752,9
62600,CC1(C)C2C3C4C3N1C24,1.4604,80.44,-0.2147,0.08,0.2947,0.171461,30.86,-365.923849,-365.916478,-365.915534,-365.954956,9
62601,CC1(C)C2C3C4C3N2C14,1.7149,80.46,-0.2186,0.0812,0.2998,0.171734,30.669,-365.927206,-365.919851,-365.918907,-365.958311,9
62602,CC1(O)C2C3N4C3C1C24,2.5482,72.63,-0.2271,0.0603,0.2873,0.148116,29.466,-401.859753,-401.85265,-401.851706,-401.890692,9
62603,CC1(O)C2C3C4C2C1N34,2.008,72.84,-0.2331,0.0744,0.3075,0.148316,29.313,-401.86114,-401.854131,-401.853186,-401.891975,9
62604,CC1(O)C2C3C4C3C1C24,1.3282,76.97,-0.2348,0.0732,0.308,0.159476,30.54,-385.814652,-385.80741,-385.806466,-385.845638,9
62605,CC1(O)C2C3C4C3N2C14,2.1603,72.97,-0.228,0.0679,0.2959,0.148277,29.353,-401.854493,-401.84746,-401.846516,-401.88539,9
62606,CC1(C)C2C3C=CC1C23,0.3636,85.72,-0.2158,0.0165,0.2323,0.183355,32.586,-349.932276,-349.924531,-349.923586,-349.963645,9
62607,CC1(C)C2C3C=CC1N23,1.6942,81.64,-0.2102,0.0013,0.2115,0.171886,31.638,-365.97659,-365.968936,-365.967992,-366.007952,9
62608,CC1(O)C2C3C1N=CN23,2.4057,70.43,-0.2403,-0.0072,0.2331,0.136306,29.521,-417.961761,-417.954404,-417.953459,-417.993005,9
62609,CC1(O)C2C3C=CC1C23,0.9931,78.55,-0.2154,0.0122,0.2276,0.159536,31.536,-385.858757,-385.85122,-385.850276,-385.889976,9
62610,CC1(O)C2C3C=CC1N23,2.7399,74.54,-0.21,-0.0039,0.2061,0.147867,30.677,-401.900952,-401.893461,-401.892517,-401.932215,9
62611,CC1(C)C2C3C=CC2C13,0.2302,86.65,-0.2159,0.0096,0.2254,0.183051,32.547,-349.900888,-349.893047,-349.892103,-349.932547,9
62612,CC1(C)C2C3C=CC2N13,1.5065,83.04,-0.2111,-0.004,0.207,0.171258,31.926,-365.931241,-365.923397,-365.922453,-365.963118,9
62613,CC1(O)C2C3C=CC2C13,1.4065,79.3,-0.2151,0.01,0.2251,0.159395,31.349,-385.832772,-385.825264,-385.82432,-385.86401,9
62614,CC1(C)C2C3CC1(C)C23,0.2525,88.41,-0.2409,0.0832,0.3242,0.205047,36.164,-351.118897,-351.110054,-351.10911,-351.15127,9
62615,CC1(C)C2C3CC1(C)N23,1.635,84.53,-0.2359,0.0782,0.314,0.193732,35.177,-367.171372,-367.162639,-367.161695,-367.203726,9
62616,CC1(C)C2C3CC1(O)C23,1.4337,81.06,-0.2427,0.0685,0.3113,0.18169,34.83,-387.046907,-387.03843,-387.037486,-387.078933,9
62617,CC1(C)C2C3N2CC13C,1.9341,84.48,-0.23,0.073,0.303,0.193445,35.254,-367.156688,-367.147933,-367.146988,-367.189081,9
62618,CC1(C)C2C3N2CC13O,2.512,77.37,-0.2326,0.0575,0.2901,0.169965,33.951,-403.084129,-403.075716,-403.074772,-403.116205,9
62619,CC1(C)C2C3OC1(C)C23,1.5667,80.85,-0.2243,0.0814,0.3057,0.1806,34.911,-387.039193,-387.03052,-387.029576,-387.071476,9
62620,CC1(C)N2C3CC1(O)C23,2.2518,77.62,-0.2313,0.0644,0.2957,0.169782,34.104,-403.088518,-403.080039,-403.079095,-403.120664,9
62621,CC1(O)C2C3CC1(C)C23,1.1335,81.48,-0.2437,0.0738,0.3174,0.181319,35.105,-387.047165,-387.038498,-387.037554,-387.07942,9
62622,CC1(O)C2C3CC1(C)N23,1.5246,77.41,-0.2417,0.077,0.3187,0.170093,33.939,-403.101252,-403.092771,-403.091827,-403.133477,9
62623,CC1(O)C2C3CC1(O)C23,1.7856,73.91,-0.2467,0.0703,0.317,0.158586,33.092,-422.978794,-422.970794,-422.96985,-423.010448,9
62624,CC1(O)C2C3N2CC13C,1.4951,77.57,-0.2301,0.0628,0.2929,0.169646,34.212,-403.084103,-403.075535,-403.074591,-403.116342,9
62625,CC1(O)C2C3N2CC13O,1.3857,70.37,-0.2381,0.0543,0.2924,0.146751,32.265,-439.014529,-439.006584,-439.005639,-439.046229,9
62626,CC1(O)C2C3OC1(C)C23,0.7228,73.8,-0.2224,0.0681,0.2905,0.156953,33.768,-422.96572,-422.957276,-422.956332,-422.99783,9
62627,CC12CC3C1N3C2(C)C,1.7078,84.62,-0.2289,0.0793,0.3082,0.193339,35.321,-367.161416,-367.152669,-367.151725,-367.193776,9
62628,CC1(C)C2C3CC1CC23,0.0667,87.03,-0.2575,0.0869,0.3444,0.208615,33.142,-351.175686,-351.167889,-351.166945,-351.20717,9
62629,CC1(C)C2C3CC1CN23,1.6893,83.27,-0.2329,0.0839,0.3167,0.197025,32.213,-367.21516,-367.207473,-367.206529,-367.246624,9
62630,CC1(C)C2C3CC1OC23,1.4023,79.6,-0.2279,0.089,0.3168,0.184324,31.779,-387.096014,-387.088439,-387.087495,-387.127323,9
62631,CC1(C)C2C3OC1OC23,1.7938,71.97,-0.2377,0.0878,0.3255,0.160157,30.266,-423.019099,-423.011742,-423.010798,-423.050313,9
62632,CC1(C)C2CC3C(C2)N13,1.4868,83.48,-0.2337,0.0862,0.3199,0.196831,32.3,-367.219308,-367.211603,-367.210658,-367.250825,9
62633,CC1(O)C2C3CC1CC23,1.2659,80.08,-0.2543,0.0758,0.3301,0.184908,32.008,-387.106231,-387.098717,-387.097773,-387.137391,9
62634,CC1(O)C2C3CC1CN23,2.95,76.34,-0.2349,0.0695,0.3043,0.173227,31.115,-403.145055,-403.137648,-403.136704,-403.176176,9
62635,CC1(O)C2C3CC1OC23,1.8461,72.22,-0.2344,0.0881,0.3225,0.161103,30.227,-423.027285,-423.020138,-423.019194,-423.05824,9
62636,CC1(O)C2C3OC1OC23,1.5866,65.05,-0.2357,0.0699,0.3056,0.136284,29.188,-458.942367,-458.935218,-458.934274,-458.973415,9
62637,CC1(C)C2C3CC2(C)C13,0.1949,90.65,-0.2751,0.0958,0.3709,0.20441,36.159,-351.092482,-351.083401,-351.082457,-351.125493,9
62638,CC1(C)C2C3CC2(C)N13,1.5351,87.11,-0.2208,0.0945,0.3153,0.192544,35.559,-367.128036,-367.118939,-367.117994,-367.161359,9
62639,CC1(C)C2C3CC2(O)C13,1.3151,82.98,-0.2515,0.078,0.3295,0.181196,34.769,-387.023355,-387.014785,-387.013841,-387.055571,9
62640,CC1(C)C2C3OC2(C)C13,1.8662,82.27,-0.2238,0.081,0.3048,0.179982,35.015,-387.010994,-387.002121,-387.001177,-387.04377,9
62641,CC1(C)C2N3CC2(C)C13,1.828,87.08,-0.2245,0.0833,0.3077,0.192697,35.42,-367.125978,-367.116999,-367.116055,-367.158892,9
62642,CC1(C)C2N3CC2(O)C13,1.6723,79.7,-0.2415,0.0697,0.3111,0.169479,33.996,-403.058557,-403.050059,-403.049114,-403.090769,9
62643,CC1(O)C2C3CC2(C)C13,1.2866,83.35,-0.2506,0.077,0.3276,0.181094,34.794,-387.026282,-387.017679,-387.016735,-387.058532,9
62644,CC1(O)C2C3CC2(O)C13,2.5546,75.45,-0.2405,0.0667,0.3072,0.158153,33.005,-422.957745,-422.949738,-422.948794,-422.989437,9
62645,CC1(O)C2C3OC2(C)C13,2.5315,75.08,-0.2241,0.0679,0.292,0.156553,33.701,-422.942492,-422.934032,-422.933088,-422.974721,9
62646,CC1(O)C2N3CC2(C)C13,1.3686,79.77,-0.2287,0.0673,0.296,0.169313,34.09,-403.057452,-403.048915,-403.047971,-403.0897,9
62647,CC1(O)C2N3CC2(O)C13,2.2018,72.1,-0.2467,0.0557,0.3024,0.146368,32.311,-438.990153,-438.98218,-438.981236,-439.02189,9
62648,CC1(C)C2C3CC2C13C,0.2279,89.84,-0.2732,0.0859,0.3591,0.204582,36.054,-351.096291,-351.087326,-351.086382,-351.128902,9
62649,CC1(C)C2C3CC2C13O,1.3546,82.39,-0.2493,0.0702,0.3195,0.181122,34.854,-387.023377,-387.014672,-387.013728,-387.055778,9
62650,CC1(C)C2C3CN2C13C,1.5869,86.41,-0.2233,0.084,0.3074,0.192866,35.318,-367.130801,-367.121942,-367.120998,-367.163323,9
62651,CC1(C)C2C3OC2C13C,2.0312,81.6,-0.226,0.0732,0.2992,0.180116,34.891,-387.009666,-387.000837,-386.999892,-387.042272,9
62652,CC1(C)C2C3OC2C13O,2.9539,74.25,-0.2251,0.0599,0.285,0.15653,33.721,-422.93363,-422.925038,-422.924094,-422.966056,9
62653,CC1(C)N2C3CC2C13C,1.8249,86.13,-0.2216,0.0834,0.305,0.192745,35.474,-367.131411,-367.122463,-367.121519,-367.164117,9
62654,CC1(C)N2C3CC2C13O,1.7263,79.02,-0.2382,0.0687,0.3068,0.16938,34.172,-403.061096,-403.052449,-403.051504,-403.093539,9
62655,CC1(O)C2C3CC2C13C,1.2056,82.77,-0.2508,0.076,0.3268,0.181024,34.857,-387.026471,-387.017761,-387.016817,-387.058868,9
62656,CC1(O)C2C3CC2C13O,1.7838,75.27,-0.25,0.069,0.319,0.157675,33.557,-422.953841,-422.945456,-422.944512,-422.985946,9
62657,CC1(O)C2C3CN2C13C,2.056,78.96,-0.236,0.0839,0.3199,0.169787,33.658,-403.06282,-403.054395,-403.05345,-403.095028,9
62658,CC1(O)C2C3NC2C13O,3.2675,71.4,-0.2203,0.0642,0.2846,0.146159,32.883,-438.985373,-438.977078,-438.976133,-439.017463,9
62659,CC1(O)C2C3OC2C13C,2.6114,74.63,-0.2259,0.0661,0.2919,0.156602,33.664,-422.938902,-422.930353,-422.929409,-422.971268,9
62660,CC1(O)C2C3OC2C13O,3.4745,67.22,-0.225,0.059,0.284,0.133116,32.399,-458.863286,-458.855041,-458.854097,-458.895384,9
62661,CC1(C)C2C1C1(C)CN21,1.6429,86.57,-0.2124,0.0707,0.2831,0.192692,36.223,-367.127015,-367.117888,-367.116944,-367.160079,9
62662,CC1(C)C2C3CC3(C)C12,0.1549,90.24,-0.2499,0.0934,0.3432,0.205063,36.572,-351.123851,-351.114761,-351.113816,-351.156616,9
62663,CC1(C)C2C3CC3(C)N12,1.4842,86.72,-0.2196,0.0863,0.3059,0.19309,35.92,-367.163206,-367.154215,-367.153271,-367.195887,9
62664,CC1(C)C2C3CC3(O)C12,1.2407,82.98,-0.243,0.0772,0.3201,0.181209,35.542,-387.047491,-387.038555,-387.037611,-387.080201,9
62665,CC1(C)C2C3NC3(C)C12,1.6759,85.96,-0.2466,0.0901,0.3367,0.193666,35.794,-367.166579,-367.157582,-367.156638,-367.199347,9
62666,CC1(C)C2C3OC3(C)C12,2.0453,82.07,-0.2396,0.0816,0.3212,0.18045,35.378,-387.046484,-387.037486,-387.036542,-387.079329,9
62667,CC1(C)C2N1C1CC21O,2.6097,79.14,-0.214,0.0629,0.2768,0.168935,35.133,-403.047974,-403.039162,-403.038218,-403.080665,9
62668,CC1(O)C2C1C1(C)CN21,1.5219,79.66,-0.2156,0.0621,0.2777,0.168844,35.108,-403.060181,-403.051334,-403.05039,-403.092815,9
62669,CC1(O)C2C3CC3(C)C12,1.317,82.83,-0.2411,0.0772,0.3183,0.181294,35.492,-387.048424,-387.039591,-387.038646,-387.080971,9
62670,CC1(O)C2C3CC3(O)C12,0.7364,75.57,-0.2368,0.0742,0.311,0.157488,34.435,-422.971991,-422.963323,-422.962379,-423.00447,9
62671,CC1(O)C2C3NC3(C)C12,1.7069,78.72,-0.2445,0.0713,0.3159,0.169897,34.695,-403.091318,-403.082589,-403.081645,-403.123851,9
62672,CC1(O)C2C3OC3(C)C12,2.5608,74.9,-0.2432,0.0687,0.3119,0.156702,34.251,-422.970801,-422.962097,-422.961153,-423.003367,9
62673,CC12CC1N1C2C1(C)C,1.4467,86.67,-0.21,0.067,0.277,0.192689,36.229,-367.126983,-367.117889,-367.116945,-367.159938,9
62674,CC1(C)C2C3CC3C12C,0.2688,89.67,-0.1991,0.0814,0.2805,0.204816,36.957,-351.082557,-351.073416,-351.072472,-351.115354,9
62675,CC1(C)C2C3CC3C12O,1.1106,82.03,-0.2036,0.0754,0.279,0.180752,36.032,-387.007079,-386.998056,-386.997111,-387.039916,9
62676,CC1(C)C2C3CN3C12C,1.5194,86.41,-0.2121,0.0695,0.2816,0.193079,36.09,-367.122779,-367.113735,-367.112791,-367.155637,9
62677,CC1(C)C2C3NC3C12C,1.7465,86.72,-0.1985,0.0748,0.2732,0.192741,36.444,-367.125029,-367.115852,-367.114908,-367.158007,9
62678,CC1(C)C2C3NC3C12O,1.0852,79.13,-0.2036,0.0688,0.2723,0.168764,35.497,-403.049378,-403.040373,-403.039429,-403.082199,9
62679,CC1(C)C2C3OC3C12C,1.8884,82.41,-0.2207,0.0607,0.2814,0.180017,35.703,-387.012017,-387.002915,-387.001971,-387.045,9
62680,CC1(C)C2C3OC3C12O,1.0753,74.87,-0.226,0.0575,0.2834,0.15611,34.709,-422.93548,-422.926588,-422.925644,-422.968246,9
62681,CC1(C)C2N3CC3C12C,1.7069,86.27,-0.2136,0.0684,0.2821,0.193171,35.993,-367.122121,-367.113133,-367.112189,-367.154783,9
62682,CC1(C)C2N3CC3C12O,2.7522,78.82,-0.2167,0.066,0.2827,0.169135,35.067,-403.045303,-403.036447,-403.035503,-403.077918,9
62683,CC1(C)N2C3CC3C12C,1.361,86.32,-0.2091,0.0703,0.2793,0.19267,36.375,-367.125797,-367.116728,-367.115784,-367.15857,9
62684,CC1(O)C2C3CC3C12C,1.1594,82.6,-0.2019,0.0734,0.2753,0.180547,36.099,-387.010699,-387.001599,-387.000655,-387.04368,9
62685,CC1(O)C2C3CC3C12O,2.2058,74.69,-0.1926,0.0624,0.2551,0.157043,34.626,-422.935978,-422.92731,-422.926366,-422.96868,9
62686,CC1(O)C2C3CN3C12C,2.4554,79.22,-0.2141,0.0619,0.276,0.168791,35.211,-403.049711,-403.04074,-403.039796,-403.082685,9
62687,CC1(O)C2C3NC3C12C,1.701,79.75,-0.2026,0.07,0.2726,0.168765,35.47,-403.054202,-403.045266,-403.044322,-403.086842,9
62688,CC1(O)C2C3NC3C12O,1.8871,71.95,-0.1975,0.0608,0.2583,0.145304,34.065,-438.979209,-438.97071,-438.969766,-439.011399,9
62689,CC1(O)C2C3OC3C12C,1.2661,75.47,-0.2231,0.0567,0.2798,0.15605,34.724,-422.940523,-422.931673,-422.930729,-422.973138,9
62690,CC1(O)C2C3OC3C12O,2.1694,67.73,-0.2115,0.0503,0.2618,0.132545,33.353,-458.864381,-458.855957,-458.855013,-458.896548,9
62691,CC1(O)C2N3CC3C12C,1.4811,79.2,-0.2172,0.0645,0.2817,0.168968,35.104,-403.04944,-403.040544,-403.0396,-403.082123,9
62692,CC1(O)C2N3CC3C12O,2.4754,71.61,-0.2078,0.0533,0.2611,0.145268,33.785,-438.973149,-438.964581,-438.963636,-439.005681,9
62693,CC1(C)C2C3CC=C1C23,0.8636,89.13,-0.2055,-0.0268,0.1786,0.182068,33.171,-349.862257,-349.854266,-349.853322,-349.893886,9
62694,CC1(C)C2C3N2CC=C13,1.2239,84.97,-0.2081,-0.041,0.1671,0.170129,32.523,-365.892701,-365.884782,-365.883838,-365.924292,9
62695,CC1(C)N2C3CC=C1C23,0.6305,85.68,-0.205,-0.0321,0.1729,0.170251,32.563,-365.900342,-365.892399,-365.891454,-365.931955,9
62696,CC1(O)C2C3CC=C1C23,1.5568,81.79,-0.215,-0.035,0.18,0.158643,31.841,-385.79306,-385.785395,-385.784451,-385.824457,9
62697,CC1(O)C2C3CN=C1N23,2.2124,73.3,-0.2379,-0.0466,0.1913,0.135233,30.163,-417.902978,-417.8954,-417.894455,-417.934442,9
62698,CC1(O)C2C3N2CC=C13,0.5433,77.82,-0.2172,-0.0493,0.168,0.146684,31.19,-401.823654,-401.816064,-401.81512,-401.855006,9
62699,CC1(C)C2C3C1CCN23,1.4399,84.21,-0.2311,0.0839,0.315,0.195879,32.962,-367.184473,-367.176528,-367.175584,-367.216104,9
62700,CC1(C)C2C3CCC1C23,0.2182,87.82,-0.2482,0.0869,0.335,0.207656,33.844,-351.146908,-351.138837,-351.137893,-351.178607,9
62701,CC1(C)C2C3CCC1N23,1.672,83.88,-0.2273,0.0793,0.3066,0.196132,32.976,-367.192986,-367.184975,-367.184031,-367.224722,9
62702,CC1(C)C2C3COC1C23,1.5769,80.76,-0.2332,0.0883,0.3215,0.183283,32.491,-387.068438,-387.060426,-387.059481,-387.100326,9
62703,CC1(C)C2C3OCC1C23,1.4956,80.52,-0.2247,0.0893,0.314,0.183534,32.25,-387.066064,-387.058299,-387.057355,-387.097538,9
62704,CC1(C)C2OCC3C2N13,0.4861,77.2,-0.2275,0.0829,0.3103,0.171435,31.734,-403.106534,-403.0986,-403.097656,-403.138508,9
62705,CC1(O)C2C3C1CCN23,2.6275,77.28,-0.2308,0.0688,0.2997,0.172189,31.795,-403.118261,-403.110545,-403.109601,-403.14972,9
62706,CC1(O)C2C3CCC1C23,1.2864,80.69,-0.2417,0.078,0.3197,0.183662,32.892,-387.074579,-387.066662,-387.065718,-387.106203,9
62707,CC1(O)C2C3CCC1N23,2.8033,76.79,-0.2279,0.071,0.2989,0.171956,32.092,-403.118717,-403.110823,-403.109879,-403.150422,9
62708,CC1(O)C2C3COC1C23,0.5611,73.6,-0.2293,0.0763,0.3057,0.159607,31.36,-422.995657,-422.987936,-422.986992,-423.027229,9
62709,CC1(O)C2C3OCC1C23,1.3594,73.46,-0.2314,0.0766,0.308,0.159658,31.234,-422.993018,-422.985444,-422.9845,-423.024369,9
62710,CC1(C)C2C3CCC2C13,0.0404,89.65,-0.2796,0.0943,0.3739,0.207415,33.673,-351.12754,-351.119346,-351.118402,-351.159638,9
62711,CC1(C)C2C3COC2C13,1.5857,81.88,-0.2331,0.0891,0.3222,0.183425,32.142,-387.048499,-387.040623,-387.039678,-387.080293,9
62712,CC1(O)C2C3CCC2C13,1.3111,82.26,-0.2523,0.0788,0.3311,0.183747,32.474,-387.059968,-387.052118,-387.051174,-387.091613,9
62713,CC1(O)C2C3CCN2C13,2.3649,78.64,-0.2432,0.0899,0.3331,0.172468,31.119,-403.096937,-403.089438,-403.088494,-403.128341,9
62714,CC1(O)C2C3COC2C13,2.6509,74.58,-0.2336,0.073,0.3066,0.159716,30.942,-422.98028,-422.972734,-422.97179,-423.011683,9
62715,CC1(C)C2C=CC(=O)C12,3.6874,82.39,-0.2343,-0.0502,0.184,0.159029,32.605,-385.917882,-385.909562,-385.908618,-385.950277,9
62716,CC1(C)C2C=CC(=O)N12,4.3411,78.54,-0.2446,-0.0495,0.1951,0.147272,31.672,-401.969702,-401.961531,-401.960587,-402.001974,9
62717,CC1(O)C2C=CC(=O)C12,4.4648,75.65,-0.2333,-0.0515,0.1818,0.135197,31.525,-421.842872,-421.834816,-421.833871,-421.875026,9
62718,CC1(C)C2C=CC1C2=O,2.5356,80.21,-0.2437,0.0035,0.2472,0.158478,32.692,-385.884411,-385.876281,-385.875337,-385.916318,9
62719,CC1(O)C2C=CC1C2=O,3.5396,73.28,-0.2437,0.0018,0.2455,0.134705,31.586,-421.813097,-421.805199,-421.804254,-421.844817,9
62720,CC1(C)C2C=CC1C=C2,0.0056,85.29,-0.2149,-0.0032,0.2117,0.183366,33.169,-349.944801,-349.93701,-349.936066,-349.976103,9
62721,CC1(O)C2C=CC1C=C2,1.4178,78.48,-0.2156,0.0004,0.2161,0.159569,32.105,-385.875081,-385.86745,-385.866506,-385.906265,9
62722,CC1(C)C2C=CCC12C,0.2188,90.82,-0.2184,0.0239,0.2423,0.205103,36.999,-351.165244,-351.155914,-351.15497,-351.198272,9
62723,CC1(C)C2C=CCC12O,1.1449,83.73,-0.2188,0.0192,0.238,0.181477,35.843,-387.091368,-387.082387,-387.081442,-387.123964,9
62724,CC1(C)C2N=COC12C,1.8192,78.56,-0.2321,0.0186,0.2506,0.169849,34.377,-403.158267,-403.1492,-403.148256,-403.191452,9
62725,CC1(O)C2C=CCC12C,1.1534,83.72,-0.2139,0.0213,0.2352,0.181407,35.886,-387.092991,-387.083966,-387.083021,-387.125657,9
62726,CC1(O)C2C=CCC12O,2.297,76.27,-0.2147,0.0176,0.2322,0.157961,34.465,-423.018977,-423.010372,-423.009428,-423.051239,9
62727,CC1(O)C2N=COC12C,0.859,71.52,-0.2313,0.0138,0.2451,0.14618,33.219,-439.083481,-439.074762,-439.073818,-439.116202,9
62728,CC1(C)C2CC(=O)C12C,3.2292,83.94,-0.2334,-0.0059,0.2275,0.180241,36.501,-387.096473,-387.086812,-387.085868,-387.130459,9
62729,CC1(C)C2CC(=O)C12O,2.5949,77.44,-0.2379,-0.0107,0.2271,0.156901,35.126,-423.021432,-423.012239,-423.011295,-423.054762,9
62730,CC1(C)C2NC(=N)C12O,2.3812,78.41,-0.2315,0.0122,0.2437,0.157757,35.416,-419.175316,-419.166053,-419.165109,-419.208572,9
62731,CC1(C)C2NC(=O)C12C,3.7357,80.02,-0.2368,0.0124,0.2493,0.169355,35.656,-403.156609,-403.147189,-403.146245,-403.190095,9
62732,CC1(C)C2NC(=O)C12N,2.6857,76.33,-0.2215,0.0088,0.2303,0.158553,35.286,-419.201768,-419.192531,-419.191587,-419.234958,9
62733,CC1(C)C2NC(=O)C12O,3.1822,72.88,-0.2331,-0.0003,0.2329,0.145709,34.448,-439.077735,-439.068663,-439.067719,-439.110824,9
62734,CC1(C)C2OC(=N)C12C,2.7404,81.21,-0.2512,0.023,0.2742,0.168957,35.609,-403.134157,-403.124744,-403.1238,-403.16768,9
62735,CC1(C)C2OC(=N)C12N,1.7017,77.69,-0.2397,0.0195,0.2592,0.158082,35.257,-419.17988,-419.170645,-419.1697,-419.213098,9
62736,CC1(C)C2OC(=N)C12O,1.9879,74.31,-0.2436,0.0112,0.2548,0.145199,34.462,-439.055583,-439.04649,-439.045546,-439.088729,9
62737,CC1(C)C2OC(=O)C12C,4.3539,75.88,-0.267,0.0053,0.2722,0.15695,34.58,-423.037915,-423.028651,-423.027706,-423.071403,9
62738,CC1(C)C2OC(=O)C12N,3.4899,72.33,-0.2436,0.0019,0.2455,0.146039,34.274,-439.083295,-439.074218,-439.073274,-439.116436,9
62739,CC1(C)C2OC(=O)C12O,3.5117,68.89,-0.2551,-0.0071,0.248,0.133208,33.408,-458.958151,-458.949242,-458.948298,-458.991191,9
62740,CC1(C)N2CC(=O)C12C,2.387,80.55,-0.2355,-0.0203,0.2152,0.168415,35.733,-403.13601,-403.126508,-403.125564,-403.169812,9
62741,CC1(N)C2NC(=N)C12O,3.1302,74.85,-0.217,0.0103,0.2273,0.146671,35.17,-435.218113,-435.208922,-435.207978,-435.251304,9
62742,CC1(O)C2CC(=O)C12C,3.6648,76.94,-0.2379,-0.0103,0.2276,0.156148,35.596,-423.02225,-423.012742,-423.011797,-423.056052,9
62743,CC1(O)C2CC(=O)C12O,1.5463,69.99,-0.2478,-0.0192,0.2287,0.13284,34.202,-458.946617,-458.937536,-458.936592,-458.979995,9
62744,CC1(O)C2NC(=N)C12O,2.6922,70.87,-0.2248,0.0068,0.2315,0.133479,34.741,-455.093355,-455.084223,-455.083279,-455.126517,9
62745,CC1(O)C2NC(=O)C12C,4.1826,73.02,-0.2347,0.0105,0.2451,0.145458,34.64,-439.082119,-439.072905,-439.071961,-439.11541,9
62746,CC1(O)C2NC(=O)C12N,4.3578,69.66,-0.2218,0.0066,0.2284,0.134296,34.372,-455.123587,-455.114389,-455.113444,-455.156952,9
62747,CC1(O)C2NC(=O)C12O,2.4115,65.67,-0.2356,-0.0036,0.232,0.122266,32.989,-475.003604,-474.99498,-474.994036,-475.036242,9
62748,CC1(O)C2OC(=N)C12C,2.9507,74.07,-0.246,0.0197,0.2657,0.145125,34.537,-439.05879,-439.049634,-439.04869,-439.092026,9
62749,CC1(O)C2OC(=N)C12N,2.207,70.63,-0.225,0.0158,0.2409,0.133738,34.495,-455.100342,-455.091091,-455.090147,-455.133991,9
62750,CC1(O)C2OC(=N)C12O,1.6608,66.92,-0.2482,0.0056,0.2538,0.121567,33.177,-474.979754,-474.971019,-474.970075,-475.012542,9
62751,CC1(O)C2OC(=O)C12C,3.9241,69.15,-0.2634,0.0028,0.2662,0.133234,33.42,-458.963663,-458.954734,-458.953789,-458.996732,9
62752,CC1(O)C2OC(=O)C12N,3.3474,65.41,-0.2346,-0.0012,0.2334,0.121784,33.486,-475.003739,-474.994727,-474.993783,-475.036957,9
62753,CC1(O)C2OC(=O)C12O,2.9959,61.73,-0.2596,-0.0128,0.2468,0.109611,32.06,-494.882537,-494.874018,-494.873074,-494.915184,9
62754,CC1(C)C2CC(=N)OC12,3.023,80.27,-0.2437,0.0274,0.2712,0.171133,33.422,-403.163831,-403.155226,-403.154282,-403.196707,9
62755,CC1(C)C2CC(=O)CC12,2.7851,82.1,-0.2386,-0.0147,0.2239,0.181879,34.571,-387.122116,-387.113241,-387.112296,-387.155323,9
62756,CC1(C)C2CC(=O)CN12,2.2131,78.66,-0.2242,-0.0225,0.2017,0.169918,33.852,-403.159506,-403.150763,-403.149819,-403.192591,9
62757,CC1(C)C2CC(=O)NC12,3.6954,79.25,-0.2329,0.0309,0.2638,0.171419,33.811,-403.191548,-403.182856,-403.181912,-403.224476,9
62758,CC1(C)C2CC(=O)OC12,4.2131,75.19,-0.2644,0.0113,0.2756,0.15888,32.502,-423.066775,-423.058308,-423.057364,-423.099581,9
62759,CC1(C)C2NC(=O)NC12,3.9697,75.18,-0.2248,0.055,0.2797,0.160063,33.535,-419.248322,-419.239614,-419.23867,-419.281175,9
62760,CC1(C)C2NC(=O)OC12,4.8385,71.63,-0.2452,0.0499,0.2951,0.147627,32.114,-439.124838,-439.116399,-439.115455,-439.15757,9
62761,CC1(C)C2OC(=N)OC12,4.2206,73.15,-0.2464,0.0543,0.3007,0.147109,31.79,-439.090784,-439.082433,-439.081489,-439.123519,9
62762,CC1(C)C2OC(=O)OC12,5.0577,68.04,-0.2765,0.0384,0.3149,0.135228,30.583,-458.999421,-458.99127,-458.990326,-459.032043,9
62763,CC1(O)C2CC(=N)OC12,2.4306,72.79,-0.2399,0.024,0.2639,0.147277,32.317,-439.087495,-439.07918,-439.078236,-439.120124,9
62764,CC1(O)C2CC(=O)CC12,2.2957,74.75,-0.242,-0.0181,0.2239,0.158154,33.433,-423.046527,-423.03796,-423.037015,-423.079451,9
62765,CC1(O)C2CC(=O)NC12,3.3486,71.83,-0.2296,0.0278,0.2574,0.147619,32.701,-439.115442,-439.107034,-439.106089,-439.148123,9
62766,CC1(O)C2CC(=O)OC12,3.2102,67.82,-0.2545,0.0075,0.262,0.135033,31.394,-458.990248,-458.982071,-458.981127,-459.022795,9
62767,CC1(O)C2NC(=N)OC12,2.9977,69.31,-0.227,0.0536,0.2806,0.135875,32.036,-455.139703,-455.131447,-455.130503,-455.172146,9
62768,CC1(O)C2NC(=O)NC12,3.5644,67.72,-0.225,0.0509,0.2759,0.13629,32.399,-455.171478,-455.163078,-455.162134,-455.204043,9
62769,CC1(O)C2NC(=O)OC12,3.8401,64.25,-0.248,0.0451,0.2931,0.123835,30.976,-475.047596,-475.039463,-475.038519,-475.08005,9
62770,CC1(O)C2OC(=N)OC12,3.3082,65.73,-0.2494,0.0489,0.2983,0.123277,30.647,-475.012925,-475.004882,-475.003938,-475.045373,9
62771,CC1(O)C2OC(=O)OC12,4.4984,60.75,-0.2697,0.0329,0.3027,0.111406,29.438,-494.921143,-494.913317,-494.912373,-494.953427,9
62772,CC1(C)C2C(CN12)C#N,4.4418,80.82,-0.2468,0.0248,0.2717,0.158773,33.413,-382.044184,-382.035382,-382.034438,-382.077337,9
62773,CC1(C)C2CC(C#C)C12,0.7728,88.78,-0.2487,0.0488,0.2975,0.180879,36.298,-349.89712,-349.88786,-349.886916,-349.930425,9
62774,CC1(C)C2CC(C#C)N12,1.5554,85.4,-0.2272,0.0318,0.259,0.169068,35.545,-365.935438,-365.926327,-365.925382,-365.968544,9
62775,CC1(C)C2CC(C#N)C12,4.181,83.27,-0.2734,0.0289,0.3023,0.170652,34.195,-366.006315,-365.997395,-365.996451,-366.039515,9
62776,CC1(C)C2CC(C#N)N12,3.9549,79.89,-0.2475,0.0108,0.2583,0.158782,33.475,-382.042821,-382.034067,-382.033123,-382.075753,9
62777,CC1(C)C2NC(C#N)C12,4.8052,79.86,-0.235,0.0154,0.2504,0.158985,33.662,-382.037661,-382.028868,-382.027923,-382.070726,9
62778,CC1(C)C2OC(C#C)C12,1.7338,81.6,-0.2347,0.0194,0.2541,0.156636,34.739,-385.811985,-385.802986,-385.802041,-385.845111,9
62779,CC1(C)C2OC(C#N)C12,4.3883,76.18,-0.2574,-0.0021,0.2553,0.146304,32.719,-401.917645,-401.908988,-401.908044,-401.950617,9
62780,CC1(O)C2CC(C#C)C12,1.4943,81.33,-0.2433,0.0456,0.2889,0.157092,35.204,-385.821001,-385.812019,-385.811075,-385.854048,9
62781,CC1(O)C2CC(C#N)C12,4.2644,75.93,-0.2608,0.0254,0.2862,0.146886,33.078,-401.929643,-401.921027,-401.920083,-401.962527,9
62782,CC1(O)C2NC(C#N)C12,4.6044,72.44,-0.2329,0.0115,0.2443,0.135187,32.561,-417.9604,-417.951884,-417.95094,-417.993223,9
62783,CC1(O)C2OC(C#C)C12,0.7512,74.12,-0.23,0.0153,0.2452,0.132823,33.638,-421.734764,-421.726032,-421.725088,-421.767669,9
62784,CC1(O)C2OC(C#N)C12,3.8559,68.81,-0.2506,-0.0066,0.2441,0.122454,31.621,-437.839858,-437.831468,-437.830524,-437.872608,9
62785,CC1(C)C2CC(C)(C)C12,0.1356,93.36,-0.2452,0.0847,0.3298,0.227294,39.942,-352.340202,-352.33019,-352.329246,-352.373771,9
62786,CC1(C)C2CC(C)(O)C12,1.4201,86.38,-0.2462,0.0736,0.3197,0.203624,38.784,-388.272469,-388.262708,-388.261764,-388.305824,9
62787,CC1(C)C2N1CC2(C)C,1.5353,89.73,-0.2208,0.0769,0.2977,0.215663,39.152,-368.380154,-368.370191,-368.369247,-368.413825,9
62788,CC1(C)C2N1CC2(C)O,1.7115,82.79,-0.2259,0.064,0.2899,0.192013,37.954,-404.311983,-404.302329,-404.301385,-404.345301,9
62789,CC1(C)C2OC(C)(C)C12,1.5046,86.2,-0.2274,0.089,0.3165,0.20303,38.606,-388.26506,-388.255226,-388.254282,-388.298557,9
62790,CC1(O)C2CC(C)(C)C12,1.2928,86.01,-0.2393,0.0785,0.3178,0.203548,38.846,-388.264605,-388.254867,-388.253923,-388.297919,9
62791,CC1(O)C2CC(C)(O)C12,2.1293,78.99,-0.2385,0.0706,0.3091,0.179784,37.748,-424.19674,-424.187217,-424.186272,-424.229884,9
62792,CC1(O)C2OC(C)(C)C12,0.359,78.79,-0.2228,0.0731,0.2959,0.179209,37.526,-424.18843,-424.178856,-424.177912,-424.221707,9
62793,CC1(C)C2CC(C2)C1=O,2.9019,81.68,-0.228,-0.0036,0.2244,0.183287,33.423,-387.106648,-387.098254,-387.09731,-387.139041,9
62794,CC1(C)C2CC(O2)C1=O,2.7411,74.37,-0.2282,-0.0185,0.2097,0.158719,32.268,-423.023875,-423.015588,-423.014644,-423.05623,9
62795,CC1(C)N2CC(C2)C1=O,1.7633,78.11,-0.2154,-0.0106,0.2047,0.171499,32.676,-403.132846,-403.124486,-403.123542,-403.165472,9
62796,CC1(O)C2CC(C2)C1=O,2.1506,74.7,-0.2305,-0.0129,0.2176,0.15967,32.176,-423.035397,-423.027333,-423.026389,-423.067441,9
62797,CC1(O)C2CC(O2)C1=O,1.4171,67.48,-0.2326,-0.0275,0.2051,0.135072,31.061,-458.950819,-458.942814,-458.94187,-458.982933,9
62798,CC1(C)C2C(CN12)C=O,2.4733,80.9,-0.2402,-0.0267,0.2135,0.169262,34.22,-403.115122,-403.10602,-403.105076,-403.148905,9
62799,CC1(C)C2CC(C=O)C12,2.5464,82.87,-0.2398,-0.0195,0.2203,0.180755,35.026,-387.073973,-387.064742,-387.063798,-387.107717,9
62800,CC1(C)C2CC(C=O)N12,3.1058,79.47,-0.2317,-0.026,0.2058,0.168975,34.266,-403.111783,-403.102761,-403.101816,-403.145095,9
62801,CC1(C)C2CN(C=O)C12,4.1915,81.53,-0.2307,0.0257,0.2564,0.17001,33.968,-403.141331,-403.132311,-403.131367,-403.174998,9
62802,CC1(C)C2OC(C=O)C12,3.7114,76.29,-0.2444,-0.0276,0.2167,0.156588,33.502,-422.98904,-422.980145,-422.979201,-423.022306,9
62803,CC1(O)C2CC(C=O)C12,3.2466,75.66,-0.2414,-0.0225,0.2189,0.15695,33.963,-422.997484,-422.988519,-422.987574,-423.030954,9
62804,CC1(O)C2CN(C=O)C12,3.3112,74.0,-0.2296,0.021,0.2506,0.146218,32.849,-439.064291,-439.055566,-439.054622,-439.097677,9
62805,CC1(O)C2OC(C=O)C12,2.5462,68.93,-0.2391,-0.0314,0.2076,0.132801,32.377,-458.911899,-458.90329,-458.902346,-458.944911,9
62806,CC1(C)C2CC1(C2)C#C,0.6459,90.25,-0.2526,0.0451,0.2977,0.181164,35.98,-349.875385,-349.86618,-349.865236,-349.909082,9
62807,CC1(C)C2CC1(C2)C#N,4.2304,84.46,-0.2972,0.0252,0.3224,0.171146,33.804,-365.982742,-365.973996,-365.973052,-366.015915,9
62808,CC1(C)C2CC1(N2)C#N,4.4975,80.84,-0.2571,0.0097,0.2667,0.15918,33.345,-382.014909,-382.006151,-382.005207,-382.04824,9
62809,CC1(C)C2CC1(O2)C#C,1.9465,82.86,-0.2393,0.015,0.2543,0.156322,34.962,-385.791016,-385.782048,-385.781104,-385.824109,9
62810,CC1(C)C2CC1(O2)C#N,4.5396,77.18,-0.2625,-0.0065,0.256,0.145988,32.936,-401.894642,-401.886026,-401.885082,-401.927558,9
62811,CC1(C)N2CC1(C2)C#C,1.257,86.09,-0.2355,0.0367,0.2722,0.169488,35.207,-365.899915,-365.890747,-365.889802,-365.933757,9
62812,CC1(C)N2CC1(C2)C#N,2.522,80.52,-0.2536,0.0162,0.2699,0.15924,33.173,-382.006224,-381.99744,-381.996496,-382.039723,9
62813,CC1(N)C2CC1(N2)C#N,5.1513,77.26,-0.2533,0.0123,0.2656,0.148702,32.669,-398.065934,-398.057485,-398.056541,-398.098651,9
62814,CC1(N)C2CC1(O2)C#N,5.3011,74.01,-0.2486,-0.0063,0.2422,0.135291,32.413,-417.9434,-417.935045,-417.934101,-417.975956,9
62815,CC1(O)C2CC1(C2)C#C,1.838,83.2,-0.2486,0.0466,0.2952,0.15755,34.819,-385.80799,-385.799198,-385.798253,-385.840792,9
62816,CC1(O)C2CC1(C2)C#N,3.5771,77.57,-0.2741,0.0217,0.2958,0.14759,32.524,-401.916881,-401.908571,-401.907627,-401.949373,9
62817,CC1(O)C2CC1(N2)C#C,2.534,79.47,-0.2366,0.0284,0.265,0.146184,34.049,-401.84372,-401.835066,-401.834122,-401.876462,9
62818,CC1(O)C2CC1(N2)C#N,4.1947,73.92,-0.2581,0.0082,0.2663,0.13596,31.929,-417.949159,-417.940901,-417.939957,-417.981653,9
62819,CC1(O)C2CC1(O2)C#C,1.7895,76.02,-0.2495,0.0074,0.2569,0.133262,33.112,-421.725719,-421.717304,-421.71636,-421.75831,9
62820,CC1(O)C2CC1(O2)C#N,4.3816,70.43,-0.2769,-0.0143,0.2626,0.122922,31.075,-437.82839,-437.820338,-437.819394,-437.860774,9
62821,CC1(C)C2CC1(C2)C=O,2.8562,84.08,-0.2419,-0.0273,0.2145,0.181118,34.828,-387.04919,-387.039972,-387.039028,-387.083345,9
62822,CC1(C)C2CC1(O2)C=O,2.236,76.45,-0.25,-0.0414,0.2086,0.155998,33.973,-422.966554,-422.957395,-422.956451,-423.000881,9
62823,CC1(C)N2CC1(C2)C=O,1.9558,80.08,-0.223,-0.0363,0.1867,0.169324,34.159,-403.072482,-403.063254,-403.062309,-403.106999,9
62824,CC1(O)C2CC1(C2)C=O,3.449,76.88,-0.2395,-0.0263,0.2132,0.157483,33.669,-422.982857,-422.973985,-422.973041,-423.016422,9
62825,CC1(O)C2CC1(N2)C=O,1.4708,72.63,-0.2492,-0.0425,0.2067,0.146299,32.798,-439.019234,-439.010544,-439.0096,-439.052754,9
62826,CC1(O)C2CC1(O2)C=O,2.2796,69.92,-0.2534,-0.0452,0.2082,0.132999,32.11,-458.900878,-458.892342,-458.891398,-458.934219,9
62827,CC1(C)C2CC11CCC21,0.2206,90.89,-0.2275,0.082,0.3095,0.20614,34.725,-351.03301,-351.02476,-351.023816,-351.064887,9
62828,CC1(C)C2CC11CCN21,1.3016,87.65,-0.2018,0.0803,0.2822,0.193767,34.342,-367.071245,-367.063017,-367.062073,-367.103128,9
62829,CC1(C)C2CC11COC21,1.7084,83.24,-0.2378,0.0547,0.2925,0.181708,33.338,-386.949614,-386.941457,-386.940513,-386.981592,9
62830,CC1(C)C2CC11OCC21,1.6003,82.9,-0.2397,0.0617,0.3014,0.182055,33.334,-386.945517,-386.937462,-386.936518,-386.977309,9
62831,CC1(C)C2NC11COC21,0.6522,80.18,-0.2304,0.0354,0.2658,0.169642,33.05,-402.979153,-402.971012,-402.970068,-403.011051,9
62832,CC1(C)C2OC11CCC21,2.0622,83.29,-0.223,0.0586,0.2816,0.180968,34.169,-386.942848,-386.934576,-386.933632,-386.974734,9
62833,CC1(C)C2OC11CNC21,1.5693,80.08,-0.2243,0.038,0.2622,0.169207,33.582,-402.975768,-402.967518,-402.966574,-403.007722,9
62834,CC1(C)C2OC11COC21,0.8714,76.0,-0.2422,0.0227,0.2649,0.156442,32.824,-422.852165,-422.843991,-422.843047,-422.884106,9
62835,CC1(C)N2CC11CCC21,1.8173,87.33,-0.2036,0.0532,0.2569,0.194198,34.29,-367.053399,-367.045214,-367.04427,-367.085186,9
62836,CC1(C)N2CC11OCC21,0.282,79.69,-0.2232,0.0284,0.2516,0.169827,33.044,-402.967257,-402.959188,-402.958243,-402.999055,9
62837,CC1(O)C2CC11CCC21,1.2652,84.08,-0.2244,0.0751,0.2994,0.182133,33.813,-386.968582,-386.96041,-386.959466,-387.000446,9
62838,CC1(O)C2CC11CCN21,2.1436,80.94,-0.2017,0.0694,0.2711,0.169703,33.435,-403.006731,-402.998561,-402.997617,-403.038635,9
62839,CC1(O)C2CC11COC21,2.4684,75.74,-0.2356,0.0445,0.2801,0.158801,31.412,-422.889345,-422.881808,-422.880864,-422.920715,9
62840,CC1(O)C2CC11OCC21,2.6152,76.1,-0.2356,0.0638,0.2994,0.158042,32.398,-422.878811,-422.870841,-422.869897,-422.910581,9
62841,CC1(O)C2NC11CNC21,0.7932,77.62,-0.2085,0.0525,0.261,0.158348,32.885,-419.027556,-419.019445,-419.0185,-419.059407,9
62842,CC1(O)C2NC11COC21,1.5256,73.44,-0.2288,0.0393,0.2681,0.145747,31.998,-438.906254,-438.898277,-438.897333,-438.938013,9
62843,CC1(O)C2OC11CCC21,1.7195,76.52,-0.2236,0.0573,0.2809,0.156946,33.223,-422.876422,-422.868191,-422.867247,-422.908418,9
62844,CC1(O)C2OC11CNC21,0.5536,73.47,-0.2189,0.0373,0.2562,0.145176,32.599,-438.901652,-438.893524,-438.89258,-438.933541,9
62845,CC1(O)C2OC11COC21,1.9207,69.4,-0.2408,0.0225,0.2632,0.132467,31.778,-458.778523,-458.77051,-458.769566,-458.810333,9
62846,CC1(C)C2CC(=O)C1O2,3.073,74.72,-0.2309,-0.0179,0.213,0.158532,32.332,-423.024479,-423.016302,-423.015357,-423.056699,9
62847,CC1(C)C2CC1C(=N)O2,3.0868,80.08,-0.2518,0.0323,0.2841,0.171708,32.713,-403.146822,-403.138652,-403.137708,-403.178995,9
62848,CC1(C)C2CC1C(=O)C2,3.1181,82.06,-0.2298,-0.0032,0.2266,0.183054,33.549,-387.104669,-387.096364,-387.09542,-387.136934,9
62849,CC1(C)C2CC1C(=O)N2,3.8166,78.46,-0.2339,0.0224,0.2563,0.171798,33.13,-403.163752,-403.155485,-403.154541,-403.195966,9
62850,CC1(C)C2CC1C(=O)O2,4.4051,74.69,-0.2593,0.0146,0.2738,0.15959,31.729,-423.048505,-423.040493,-423.039549,-423.08059,9
62851,CC1(C)C2CN1CC2=O,2.1948,78.33,-0.2149,-0.0108,0.2041,0.17139,32.738,-403.131694,-403.123503,-403.122559,-403.163931,9
62852,CC1(O)C2CC(=O)C1N2,3.3139,71.35,-0.2294,-0.0134,0.216,0.147912,31.735,-439.069355,-439.061445,-439.060501,-439.101255,9
62853,CC1(O)C2CC(=O)C1O2,2.8642,67.88,-0.2323,-0.0221,0.2102,0.134593,31.293,-458.947477,-458.939523,-458.938579,-458.979494,9
62854,CC1(O)C2CC1C(=N)O2,2.821,72.93,-0.254,0.022,0.2761,0.148223,31.345,-439.079296,-439.071536,-439.070592,-439.111039,9
62855,CC1(O)C2CC1C(=O)C2,3.5575,75.05,-0.2278,0.0007,0.2285,0.159256,32.46,-423.038137,-423.030074,-423.02913,-423.070135,9
62856,CC1(O)C2CC1C(=O)N2,4.1529,71.5,-0.2329,0.0225,0.2554,0.148185,31.848,-439.095514,-439.087554,-439.08661,-439.127392,9
62857,CC1(O)C2CC1C(=O)O2,3.9822,67.58,-0.2636,0.0037,0.2673,0.136173,30.273,-458.980805,-458.973242,-458.972298,-459.012433,9
62858,CC1(C)C2CC1C1CC21,0.1436,88.45,-0.246,0.0975,0.3435,0.20814,33.647,-351.102454,-351.094563,-351.093619,-351.134192,9
62859,CC1(C)C2CC1C1OC21,1.7991,80.67,-0.2468,0.0904,0.3372,0.183341,32.302,-387.034261,-387.026481,-387.025537,-387.065982,9
62860,CC1(C)C2CC1N1CC21,1.4999,85.2,-0.2203,0.0944,0.3147,0.196238,32.873,-367.139846,-367.132049,-367.131105,-367.171505,9
62861,CC1(C)C2OC1C1CC21,1.6156,80.65,-0.2379,0.0819,0.3197,0.183602,32.507,-387.027922,-387.020173,-387.019229,-387.059487,9
62862,CC1(C)C2OC1C1NC21,1.5037,77.23,-0.2317,0.0754,0.3072,0.171519,31.911,-403.070793,-403.063039,-403.062094,-403.102493,9
62863,CC1(C)C2OC1C1OC21,0.1563,72.97,-0.2403,0.0653,0.3056,0.158736,31.169,-422.955089,-422.947418,-422.946473,-422.986777,9
62864,CC1(O)C2CC1C1CC21,1.49,81.7,-0.2401,0.0752,0.3153,0.183996,32.741,-387.042711,-387.034957,-387.034013,-387.074164,9
62865,CC1(O)C2CC1C1NC21,3.3382,77.66,-0.2333,0.0729,0.3061,0.173086,30.93,-403.095296,-403.088072,-403.087128,-403.126382,9
62866,CC1(O)C2CC1C1OC21,2.9062,73.36,-0.2464,0.0762,0.3226,0.160367,30.411,-422.977726,-422.97054,-422.969596,-423.008815,9
62867,CC1(O)C2CC1N1CC21,2.198,78.37,-0.2141,0.0693,0.2835,0.17218,31.938,-403.079778,-403.072118,-403.071174,-403.11121,9
62868,CC1(O)C2NC1C1NC21,4.0557,74.25,-0.2398,0.0645,0.3044,0.161506,30.269,-419.134972,-419.127865,-419.126921,-419.165911,9
62869,CC1(O)C2NC1C1OC21,2.9243,69.94,-0.2422,0.0571,0.2993,0.14878,29.756,-439.015927,-439.008868,-439.007924,-439.046844,9
62870,CC1(O)C2OC1C1CC21,1.5416,73.99,-0.2428,0.07,0.3128,0.159545,31.576,-422.966683,-422.959028,-422.958084,-422.998137,9
62871,CC1(O)C2OC1C1NC21,3.0027,70.11,-0.2415,0.0621,0.3036,0.148608,29.723,-439.016358,-439.00931,-439.008365,-439.047265,9
62872,CC1(O)C2OC1C1OC21,1.5753,65.91,-0.2497,0.0528,0.3025,0.135871,29.187,-458.896384,-458.889389,-458.888445,-458.927266,9
62873,CC1(C)C2CC1C2(C)C,0.1005,93.69,-0.2731,0.0957,0.3688,0.228323,39.044,-352.289541,-352.279902,-352.278958,-352.322871,9
62874,CC1(C)C2CC1C2(C)O,1.418,86.24,-0.2521,0.0815,0.3336,0.204256,38.116,-388.22554,-388.215974,-388.21503,-388.259004,9
62875,CC1(C)C2OC1C2(C)C,1.8223,86.26,-0.2344,0.0798,0.3142,0.20308,38.219,-388.218345,-388.208647,-388.207702,-388.251891,9
62876,CC1(C)C2OC1C2(C)O,2.0071,78.64,-0.2496,0.0694,0.319,0.179907,36.388,-424.155298,-424.146013,-424.145069,-424.18886,9
62877,CC1(O)C2CC1C2(C)O,1.9255,79.53,-0.2481,0.0733,0.3214,0.180337,37.153,-424.166828,-424.15751,-424.156565,-424.199835,9
62878,CC1(O)C2NC1C2(C)O,1.3841,76.05,-0.2307,0.0742,0.305,0.168927,36.401,-440.207653,-440.198472,-440.197528,-440.240493,9
62879,CC1(O)C2OC1C2(C)O,2.7007,72.02,-0.2498,0.0572,0.307,0.15613,35.415,-460.091976,-460.083025,-460.082081,-460.124713,9
62880,CC1(C)C2CC1C21CC1,0.0735,90.98,-0.2616,0.098,0.3596,0.205313,35.785,-351.084402,-351.075593,-351.074649,-351.117112,9
62881,CC1(C)C2CC1C21CO1,1.8452,82.94,-0.2529,0.0835,0.3365,0.181494,34.122,-387.01268,-387.004156,-387.003212,-387.045154,9
62882,CC1(C)C2NC1C21CO1,2.0693,79.67,-0.2362,0.0769,0.3131,0.170004,33.428,-403.049672,-403.04127,-403.040326,-403.081983,9
62883,CC1(C)C2OC1C21CC1,1.8246,83.66,-0.2318,0.0834,0.3152,0.180637,34.747,-387.000347,-386.991678,-386.990734,-387.032862,9
62884,CC1(C)C2OC1C21CN1,2.6774,79.8,-0.2353,0.077,0.3124,0.169388,33.839,-403.042015,-403.033512,-403.032567,-403.074415,9
62885,CC1(C)C2OC1C21CO1,3.2566,75.8,-0.2437,0.0702,0.3138,0.156731,33.046,-422.924695,-422.91631,-422.915365,-422.957031,9
62886,CC1(O)C2CC1C21CC1,1.4966,83.46,-0.245,0.0896,0.3347,0.181876,34.46,-387.01972,-387.011316,-387.010372,-387.051933,9
62887,CC1(O)C2CC1C21CN1,2.7603,79.91,-0.2322,0.0738,0.3061,0.170502,33.729,-403.059786,-403.051462,-403.050518,-403.091901,9
62888,CC1(O)C2CC1C21CO1,2.6853,75.87,-0.2497,0.0711,0.3207,0.157862,32.958,-422.944739,-422.936534,-422.93559,-422.976785,9
62889,CC1(O)C2NC1C21CN1,2.2871,76.54,-0.2277,0.0704,0.2981,0.159024,33.045,-419.095955,-419.08771,-419.086766,-419.128043,9
62890,CC1(O)C2NC1C21CO1,2.185,72.59,-0.2388,0.0685,0.3073,0.146383,32.265,-438.980331,-438.97221,-438.971265,-439.012346,9
62891,CC1(O)C2OC1C21CC1,1.7819,76.69,-0.2328,0.069,0.3018,0.156937,33.607,-422.930503,-422.922069,-422.921125,-422.962798,9
62892,CC1(O)C2OC1C21CN1,2.5175,72.83,-0.235,0.0635,0.2985,0.145748,32.668,-438.972015,-438.963768,-438.962823,-439.00417,9
62893,CC1(O)C2OC1C21CO1,3.4979,68.83,-0.2457,0.0575,0.3033,0.133112,31.863,-458.854812,-458.846694,-458.84575,-458.886886,9
62894,C#CC1C2CC1C2(C)C,0.8846,90.57,-0.2508,0.0475,0.2983,0.181228,35.743,-349.868663,-349.859611,-349.858667,-349.901895,9
62895,N#CC1C2CC1C2(C)C,4.484,84.68,-0.301,0.0277,0.3288,0.171056,33.593,-365.977655,-365.968972,-365.968028,-366.010724,9
62896,CC1(C)C2CN1C2C#C,1.6419,87.01,-0.2276,0.0251,0.2526,0.169417,34.969,-365.887165,-365.878197,-365.877252,-365.920494,9
62897,CC1(C)C2CN1C2C#N,4.3572,80.97,-0.2484,0.0043,0.2527,0.159093,32.916,-381.994538,-381.985909,-381.984965,-382.027799,9
62898,N#CC1C2NC1C2(C)C,5.973,81.39,-0.2534,0.0286,0.282,0.159381,32.998,-382.010821,-382.002223,-382.001279,-382.043748,9
62899,C#CC1C2OC1C2(C)C,2.1001,83.2,-0.2433,0.0403,0.2836,0.156277,34.726,-385.784945,-385.776036,-385.775091,-385.817926,9
62900,N#CC1C2OC1C2(C)C,5.323,77.5,-0.2636,0.019,0.2826,0.146049,32.613,-401.892726,-401.884185,-401.883241,-401.925517,9
62901,CC1(O)C2CC1C2C#C,1.4531,83.02,-0.2482,0.0315,0.2797,0.157663,34.246,-385.803321,-385.794787,-385.793843,-385.835848,9
62902,CC1(O)C2CC1C2C#N,5.1902,77.4,-0.2707,0.0317,0.3024,0.147268,32.382,-401.908442,-401.900155,-401.899211,-401.940832,9
62903,CC1(O)C2NC1C2C#C,0.9682,79.64,-0.2359,0.0432,0.2791,0.145766,33.88,-401.834163,-401.825571,-401.824627,-401.866721,9
62904,CC1(O)C2NC1C2C#N,3.8423,74.03,-0.2598,0.0228,0.2826,0.135622,31.717,-417.943537,-417.935357,-417.934413,-417.975844,9
62905,CC1(O)C2OC1C2C#C,1.8132,75.37,-0.239,0.0396,0.2786,0.132599,33.491,-421.713472,-421.704888,-421.703944,-421.746069,9
62906,CC1(O)C2OC1C2C#N,3.8339,69.93,-0.2634,0.0183,0.2817,0.122393,31.357,-437.821958,-437.813776,-437.812832,-437.85431,9
62907,O=CC1C2CC1C2(C)C,2.7405,84.16,-0.2449,-0.0224,0.2225,0.181219,34.48,-387.043307,-387.034263,-387.033319,-387.076996,9
62908,CC1(C)C2CC1N2C=O,4.3524,81.96,-0.2299,0.0287,0.2586,0.169752,33.774,-403.098806,-403.089956,-403.089012,-403.132099,9
62909,CC1(C)C2CN1C2C=O,3.7363,80.25,-0.2345,-0.0248,0.2097,0.168994,33.789,-403.061948,-403.053073,-403.052129,-403.095334,9
62910,O=CC1C2OC1C2(C)C,3.2254,77.27,-0.2359,-0.0274,0.2085,0.156636,33.487,-422.964092,-422.955244,-422.9543,-422.997457,9
62911,CC1(O)C2CC1C2C=O,3.0135,76.64,-0.2338,0.0005,0.2342,0.157502,33.117,-422.979896,-422.97137,-422.970426,-423.012707,9
62912,CC1(O)C2CC1N2C=O,3.5829,74.08,-0.2443,0.006,0.2503,0.146558,32.093,-439.034073,-439.025818,-439.024874,-439.066538,9
62913,CC1(O)C2NC1C2C=O,1.7481,73.36,-0.2278,-0.0079,0.2199,0.145964,32.448,-439.014584,-439.006152,-439.005207,-439.047375,9
62914,CC1(O)C2OC1C2C=O,2.0308,69.27,-0.2372,-0.013,0.2242,0.132745,32.118,-458.892834,-458.884373,-458.883429,-458.925714,9
62915,CC1(C)C2CC1C=CC2,0.1558,89.3,-0.2286,0.0218,0.2504,0.207502,34.527,-351.158664,-351.150424,-351.149479,-351.190459,9
62916,CC1(C)C2CC1N=CO2,1.964,77.34,-0.2414,0.0164,0.2577,0.172462,31.879,-403.147348,-403.139434,-403.13849,-403.179126,9
62917,CC1(C)C2CC=CC1O2,1.6725,81.9,-0.2319,0.0055,0.2374,0.183103,33.232,-387.083002,-387.07491,-387.073966,-387.114738,9
62918,CC1(O)C2CC1C=CC2,1.4712,82.07,-0.2355,0.009,0.2445,0.184054,33.107,-387.094956,-387.087073,-387.086129,-387.126452,9
62919,CC1(O)C2CC1N=CO2,1.6774,70.23,-0.2405,0.0042,0.2447,0.148914,30.544,-439.079685,-439.07214,-439.071196,-439.111062,9
62920,CC1(O)C2CC=CC1O2,2.7113,74.93,-0.2319,0.0026,0.2345,0.159117,32.257,-423.007675,-422.99973,-422.998786,-423.039338,9
62921,CC1(C)C2CC1CCC2,0.1167,90.92,-0.2631,0.0761,0.3392,0.231805,35.89,-352.364465,-352.355858,-352.354914,-352.396703,9
62922,CC1(C)C2CC1COC2,1.432,84.37,-0.2405,0.078,0.3185,0.20736,34.401,-388.283384,-388.274845,-388.273901,-388.31602,9
62923,CC1(C)C2CC1OCC2,1.3474,84.14,-0.2311,0.079,0.3101,0.207257,34.673,-388.283747,-388.275241,-388.274297,-388.31599,9
62924,CC1(C)C2CC1OCO2,1.4854,77.11,-0.2413,0.0829,0.3242,0.183162,33.226,-424.206428,-424.198108,-424.197164,-424.238675,9
62925,CC1(C)C2CCCC1O2,1.6396,83.68,-0.2356,0.0778,0.3134,0.207451,34.573,-388.293072,-388.284536,-388.283592,-388.325491,9
62926,CC1(C)C2CN1CCO2,0.1437,80.75,-0.2063,0.0798,0.2861,0.19556,33.871,-404.311929,-404.303598,-404.302654,-404.344007,9
62927,CC1(C)C2COCC1O2,1.4141,77.31,-0.2353,0.0812,0.3165,0.18307,33.097,-424.210911,-424.202632,-424.201688,-424.242973,9
62928,CC1(O)C2CC1CCC2,1.2426,84.13,-0.2481,0.0696,0.3177,0.207844,34.923,-388.299251,-388.290791,-388.289847,-388.331367,9
62929,CC1(O)C2CC1COC2,2.5367,77.49,-0.238,0.0655,0.3035,0.183774,33.264,-424.217093,-424.208926,-424.207981,-424.248994,9
62930,CC1(O)C2CC1OCC2,1.8003,76.83,-0.2378,0.0763,0.3141,0.184322,32.863,-424.219798,-424.211889,-424.210944,-424.251426,9
62931,CC1(O)C2CC1OCO2,2.1849,69.86,-0.2369,0.0776,0.3144,0.159798,31.819,-460.139371,-460.131469,-460.130525,-460.171152,9
62932,CC1(O)C2CCCC1O2,2.6501,76.61,-0.2378,0.0699,0.3077,0.1833,33.686,-424.217993,-424.209586,-424.208642,-424.250327,9
62933,CC1(O)C2COCC1N2,2.1084,73.88,-0.227,0.067,0.294,0.172251,32.716,-440.252963,-440.24483,-440.243885,-440.284877,9
62934,CC1(O)C2COCC1O2,2.0935,70.34,-0.2381,0.0689,0.307,0.159041,32.141,-460.135203,-460.127086,-460.126142,-460.167156,9
62935,CC1(C)C2CC2C1(C)C,0.2285,91.65,-0.2464,0.0815,0.3278,0.227261,40.115,-352.338159,-352.328247,-352.327303,-352.371438,9
62936,CC1(C)C2CC2C1(C)O,1.0545,84.69,-0.2396,0.0665,0.3061,0.20353,39.002,-388.269104,-388.259421,-388.258476,-388.30217,9
62937,CC1(C)C2CN2C1(C)C,1.5009,88.07,-0.224,0.078,0.302,0.215606,39.308,-368.379021,-368.36917,-368.368226,-368.412347,9
62938,CC1(C)C2NC2C1(C)C,1.5361,88.46,-0.2244,0.0852,0.3096,0.215755,39.407,-368.379106,-368.369255,-368.368311,-368.41242,9
62939,CC1(C)C2NC2C1(C)O,1.5341,81.59,-0.2269,0.0736,0.3005,0.191859,38.394,-404.308995,-404.299326,-404.298382,-404.342147,9
62940,CC1(C)C2OC2C1(C)C,1.785,84.3,-0.2475,0.0786,0.3261,0.202895,38.73,-388.263775,-388.25394,-388.252995,-388.297209,9
62941,CC1(C)C2OC2C1(C)O,1.1995,77.47,-0.2446,0.0675,0.3121,0.179096,37.664,-424.193023,-424.183394,-424.18245,-424.226257,9
62942,CC1(O)C2CC2C1(C)O,1.5048,77.55,-0.2406,0.0631,0.3038,0.180362,37.288,-424.202633,-424.193346,-424.192402,-424.235449,9
62943,CC1(O)C2CN2C1(C)C,2.495,81.36,-0.2271,0.0677,0.2948,0.191569,38.337,-404.308436,-404.298758,-404.297814,-404.341591,9
62944,CC1(O)C2NC2C1(C)O,1.4077,74.26,-0.2331,0.0596,0.2928,0.168753,36.616,-440.242471,-440.233268,-440.232323,-440.275274,9
62945,CC1(O)C2OC2C1(C)O,0.3812,70.63,-0.243,0.0608,0.3038,0.15504,36.691,-460.114137,-460.104636,-460.103691,-460.147342,9
62946,CC1(C)C2CC2C11CC1,0.2713,89.24,-0.2405,0.0889,0.3294,0.204991,36.426,-351.119023,-351.110056,-351.109112,-351.151686,9
62947,CC1(C)C2CC2C11CO1,1.6302,81.9,-0.2479,0.0872,0.3351,0.181004,34.81,-387.044734,-387.035952,-387.035008,-387.07739,9
62948,CC1(C)C2CN2C11CC1,1.5405,85.46,-0.2278,0.0849,0.3127,0.193222,35.616,-367.158917,-367.150054,-367.14911,-367.191511,9
62949,CC1(C)C2NC2C11CC1,1.5754,86.07,-0.2232,0.0861,0.3093,0.193474,35.701,-367.156999,-367.148134,-367.14719,-367.18962,9
62950,CC1(C)C2NC2C11CN1,1.4494,82.25,-0.2252,0.0704,0.2956,0.182286,34.781,-383.198566,-383.189853,-383.188909,-383.231105,9
62951,CC1(C)C2NC2C11CO1,1.5139,78.58,-0.2342,0.0712,0.3053,0.169468,34.103,-403.081907,-403.073228,-403.072284,-403.114514,9
62952,CC1(C)C2OC2C11CC1,1.7938,81.91,-0.2472,0.0834,0.3307,0.180733,34.961,-387.041252,-387.032455,-387.031511,-387.073902,9
62953,CC1(C)C2OC2C11CN1,1.9763,78.13,-0.2412,0.065,0.3062,0.16954,34.03,-403.081982,-403.073339,-403.072395,-403.114543,9
62954,CC1(C)C2OC2C11CO1,0.6603,74.5,-0.2513,0.071,0.3222,0.156678,33.372,-422.96481,-422.956182,-422.955238,-422.997472,9
62955,CC1(C)N2CC2C11CC1,1.4448,85.67,-0.2226,0.085,0.3076,0.193254,35.652,-367.159199,-367.150328,-367.149384,-367.191824,9
62956,CC1(C)N2CC2C11NC1,1.4003,82.32,-0.2342,0.072,0.3062,0.182011,34.761,-383.20252,-383.193718,-383.192774,-383.235234,9
62957,CC1(C)N2CC2C11OC1,0.8575,78.46,-0.2418,0.0777,0.3195,0.169328,33.97,-403.085526,-403.076833,-403.075889,-403.1182,9
62958,CC1(O)C2CC2C11CC1,1.2697,82.47,-0.243,0.0762,0.3192,0.181157,35.365,-387.046207,-387.037418,-387.036474,-387.078798,9
62959,CC1(O)C2CC2C11CN1,2.6707,78.81,-0.2344,0.0659,0.3003,0.170152,34.332,-403.088333,-403.07975,-403.078806,-403.120757,9
62960,CC1(O)C2CC2C11CO1,2.9273,75.16,-0.2496,0.0687,0.3183,0.157143,33.705,-422.966689,-422.958128,-422.957184,-422.999199,9
62961,CC1(O)C2CN2C11CC1,2.594,78.78,-0.2309,0.0696,0.3004,0.16951,34.461,-403.084674,-403.076054,-403.07511,-403.117092,9
62962,CC1(O)C2NC2C11CC1,1.4662,79.24,-0.225,0.0729,0.2979,0.169795,34.557,-403.083777,-403.075137,-403.074193,-403.116267,9
62963,CC1(O)C2NC2C11CN1,2.2639,75.45,-0.2266,0.0626,0.2892,0.158697,33.582,-419.125763,-419.117296,-419.116351,-419.158129,9
62964,CC1(O)C2NC2C11CO1,2.5524,71.81,-0.2362,0.0592,0.2955,0.145638,32.987,-439.003519,-438.995065,-438.99412,-439.035983,9
62965,CC1(O)C2OC2C11CC1,1.2047,75.1,-0.2445,0.0688,0.3132,0.157067,33.801,-422.967608,-422.959062,-422.958118,-423.000079,9
62966,CC1(O)C2OC2C11CN1,2.3732,71.36,-0.2415,0.058,0.2995,0.145929,32.829,-439.008874,-439.000477,-438.999533,-439.041257,9
62967,CC1(O)C2OC2C11CO1,1.7111,67.79,-0.2494,0.0571,0.3065,0.132904,32.22,-458.88615,-458.877775,-458.876831,-458.918619,9
62968,CC1(C)C(C#N)C2CN12,2.6544,79.11,-0.2536,0.0191,0.2727,0.158684,33.52,-382.047926,-382.039182,-382.038238,-382.080874,9
62969,CC1(C)C2CC2C1C#C,0.8242,88.03,-0.2507,0.0483,0.2991,0.180647,36.463,-349.899975,-349.890738,-349.889794,-349.933154,9
62970,CC1(C)C2CC2C1C#N,4.2518,82.56,-0.2777,0.0286,0.3064,0.170523,34.282,-366.009042,-366.000203,-365.999259,-366.042017,9
62971,CC1(C)C2CN2C1C#C,1.7498,84.48,-0.2319,0.0299,0.2617,0.168995,35.549,-365.936568,-365.927469,-365.926525,-365.969621,9
62972,CC1(C)C2CN2C1C#N,4.018,79.0,-0.2535,0.0089,0.2624,0.158681,33.492,-382.043406,-382.034651,-382.033707,-382.076323,9
62973,CC1(C)C2NC2C1C#C,2.0618,85.07,-0.2307,0.0494,0.2801,0.169091,35.738,-365.937896,-365.928765,-365.927821,-365.971029,9
62974,CC1(C)C2NC2C1C#N,5.4347,79.58,-0.2482,0.0293,0.2775,0.158919,33.589,-382.046892,-382.038146,-382.037202,-382.079832,9
62975,CC1(C)C2OC2C1C#C,2.0055,81.04,-0.2478,0.042,0.2898,0.156253,35.007,-385.82213,-385.813064,-385.81212,-385.855297,9
62976,CC1(C)C2OC2C1C#N,5.088,75.62,-0.274,0.0211,0.2951,0.146046,32.875,-401.930009,-401.92132,-401.920375,-401.962995,9
62977,CC1(N)C2CN2C1C#N,4.6762,75.7,-0.2509,0.0087,0.2596,0.147813,33.047,-398.088317,-398.079708,-398.078764,-398.121102,9
62978,CC1(N)C2NC2C1C#N,5.0364,76.04,-0.2472,0.0291,0.2763,0.14803,33.132,-398.0918,-398.083184,-398.08224,-398.124625,9
62979,CC1(N)C2OC2C1C#N,4.7822,72.1,-0.2633,0.0209,0.2843,0.135172,32.411,-417.974734,-417.966181,-417.965237,-418.007593,9
62980,CC1(O)C2CC2C1C#C,0.6757,80.96,-0.2421,0.0452,0.2872,0.15688,35.34,-385.827796,-385.81882,-385.817876,-385.860779,9
62981,CC1(O)C2CC2C1C#N,3.0788,75.69,-0.268,0.0254,0.2935,0.146678,33.199,-401.936566,-401.927965,-401.927021,-401.969384,9
62982,CC1(O)C2CN2C1C#C,2.5762,77.46,-0.2296,0.0264,0.256,0.14517,34.46,-401.863064,-401.854206,-401.853261,-401.895937,9
62983,CC1(O)C2CN2C1C#N,3.3724,72.18,-0.2516,0.0054,0.257,0.134833,32.398,-417.969527,-417.961027,-417.960083,-418.002239,9
62984,CC1(O)C2NC2C1C#C,0.7334,77.92,-0.2345,0.0466,0.281,0.145399,34.605,-401.865428,-401.856564,-401.85562,-401.898346,9
62985,CC1(O)C2NC2C1C#N,4.171,72.65,-0.2525,0.0264,0.2789,0.135152,32.483,-417.974175,-417.965682,-417.964738,-418.006923,9
62986,CC1(O)C2OC2C1C#C,1.5934,73.97,-0.2453,0.0391,0.2844,0.132533,33.878,-421.748871,-421.740068,-421.739123,-421.781824,9
62987,CC1(O)C2OC2C1C#N,3.9561,68.77,-0.2746,0.0182,0.2928,0.122273,31.76,-437.856496,-437.848061,-437.847116,-437.889283,9
62988,CC1(C)C(C=O)C2CN12,1.6505,79.1,-0.2346,-0.0261,0.2086,0.168725,34.417,-403.115796,-403.106661,-403.105716,-403.149815,9
62989,CC1(C)C2CC2C1C=O,2.6794,82.19,-0.2399,-0.0197,0.2202,0.180283,35.288,-387.075587,-387.066245,-387.065301,-387.110671,9
62990,CC1(C)C2CC2N1C=O,3.9761,80.73,-0.2308,0.0305,0.2613,0.169616,34.325,-403.145351,-403.13633,-403.135386,-403.178868,9
62991,CC1(C)C2CN2C1C=O,3.3371,78.75,-0.2384,-0.0293,0.2092,0.169086,34.283,-403.111158,-403.102156,-403.101212,-403.144427,9
62992,CC1(C)C2NC2C1C=O,4.0115,79.38,-0.2265,-0.0198,0.2067,0.169295,34.508,-403.115582,-403.106469,-403.105525,-403.149503,9
62993,CC1(C)C2OC2C1C=O,3.1645,75.41,-0.2417,-0.0276,0.214,0.156421,33.808,-422.998956,-422.989907,-422.988963,-423.032817,9
62994,CC1(O)C2CC2C1C=O,1.6171,75.26,-0.239,-0.0292,0.2098,0.156595,34.23,-423.003349,-422.994291,-422.993347,-423.037255,9
62995,CC1(O)C2CN2C1C=O,1.4101,71.29,-0.2422,-0.0369,0.2053,0.144918,33.349,-439.038763,-439.029884,-439.02894,-439.072194,9
62996,CC1(O)C2NC2C1C=O,2.8024,72.44,-0.2297,-0.0232,0.2065,0.145393,33.434,-439.043138,-439.034229,-439.033285,-439.077128,9
62997,CC1(O)C2OC2C1C=O,1.9188,68.68,-0.244,-0.0309,0.213,0.132594,32.692,-458.925607,-458.916799,-458.915854,-458.959331,9
62998,CC1(C)C2CC2C2CC12,0.3115,87.4,-0.2404,0.083,0.3235,0.206923,34.941,-351.141789,-351.133457,-351.132512,-351.173749,9
62999,CC1(C)C2CC2C2OC12,1.8164,80.3,-0.2535,0.0818,0.3353,0.182793,33.31,-387.073661,-387.065516,-387.064571,-387.105572,9
63000,CC1(C)C2CC2N2CC12,1.4486,83.93,-0.2251,0.085,0.3101,0.195116,34.054,-367.176955,-367.168754,-367.16781,-367.208823,9
63001,CC1(C)C2NC2C2CN12,2.1469,81.08,-0.2184,0.0734,0.2918,0.183532,33.306,-383.22751,-383.219424,-383.21848,-383.259295,9
63002,CC1(C)C2NC2C2NC12,2.4195,81.15,-0.221,0.0694,0.2904,0.18392,33.311,-383.22427,-383.216162,-383.215218,-383.256129,9
63003,CC1(C)C2NC2C2OC12,3.0818,77.14,-0.238,0.0698,0.3078,0.171183,32.528,-403.109742,-403.1017,-403.100756,-403.141616,9
63004,CC1(C)C2OC2C2CN12,1.044,77.18,-0.2233,0.0711,0.2944,0.170842,32.496,-403.112345,-403.104336,-403.103391,-403.144138,9
63005,CC1(C)C2OC2C2OC12,3.1384,73.14,-0.2582,0.0571,0.3154,0.158437,31.749,-422.99379,-422.98583,-422.984886,-423.025655,9
63006,CC1(O)C2CC2C2CC12,1.1417,80.32,-0.2429,0.0787,0.3216,0.183131,33.877,-387.068911,-387.060788,-387.059843,-387.100716,9
63007,CC1(O)C2CC2C2NC12,1.6831,77.17,-0.2328,0.072,0.3048,0.171714,33.023,-403.114604,-403.106597,-403.105653,-403.146363,9
63008,CC1(O)C2CC2C2OC12,0.8941,73.26,-0.2508,0.0709,0.3216,0.158974,32.246,-422.999825,-422.99189,-422.990946,-423.031593,9
63009,CC1(O)C2CC2N2CC12,2.1191,76.9,-0.2287,0.0709,0.2996,0.171183,33.036,-403.103487,-403.095469,-403.094525,-403.135239,9
63010,CC1(O)C2NC2C2NC12,1.5721,73.95,-0.2238,0.0647,0.2884,0.160029,32.318,-419.150876,-419.142941,-419.141996,-419.182631,9
63011,CC1(O)C2NC2C2OC12,1.8299,69.99,-0.2416,0.0644,0.306,0.147324,31.501,-439.035807,-439.027955,-439.027011,-439.067559,9
63012,CC1(O)C2OC2C2OC12,2.3614,66.06,-0.256,0.0546,0.3105,0.134524,30.746,-458.919009,-458.911217,-458.910273,-458.950778,9
63013,CC1(C)C2CC2CC1=O,2.6951,81.23,-0.2361,-0.0149,0.2211,0.182089,34.612,-387.121809,-387.113004,-387.11206,-387.154744,9
63014,CC1(C)C2CC2NC1=O,3.443,78.26,-0.2359,0.0294,0.2652,0.171514,33.835,-403.190159,-403.181572,-403.180628,-403.222772,9
63015,CC1(C)C2CC2OC1=N,2.7272,78.93,-0.2472,0.0278,0.2749,0.171019,33.578,-403.162383,-403.153871,-403.152927,-403.194994,9
63016,CC1(C)C2CC2OC1=O,4.0372,74.04,-0.2652,0.0116,0.2768,0.158922,32.593,-423.064867,-423.056502,-423.055558,-423.097366,9
63017,CC1(C)C2CN2CC1=O,1.8202,77.75,-0.2275,-0.0236,0.2039,0.170348,33.7,-403.155806,-403.147125,-403.14618,-403.188665,9
63018,CC1(C)C2NC2CC1=O,3.8412,78.05,-0.2356,-0.0117,0.224,0.170751,33.783,-403.165042,-403.156382,-403.155437,-403.197877,9
63019,CC1(C)C2OC2CC1=O,2.8409,74.13,-0.2443,-0.0198,0.2244,0.157898,33.056,-423.048645,-423.040021,-423.039077,-423.081604,9
63020,CC1(C)N2CC2CC1=O,1.6985,77.96,-0.2249,-0.0223,0.2026,0.170128,33.838,-403.159613,-403.150934,-403.14999,-403.192405,9
63021,CC1(O)C2CC2CC1=O,1.7026,74.42,-0.235,-0.0237,0.2113,0.158544,33.349,-423.04768,-423.039189,-423.038245,-423.080378,9
63022,CC1(O)C2CC2NC1=O,2.9083,71.4,-0.2393,0.0201,0.2594,0.147797,32.686,-439.116132,-439.107808,-439.106864,-439.148571,9
63023,CC1(O)C2CC2OC1=N,1.916,72.01,-0.2545,0.0155,0.2701,0.14744,32.299,-439.089011,-439.080811,-439.079867,-439.121391,9
63024,CC1(O)C2CC2OC1=O,3.1391,67.18,-0.2634,-0.0004,0.2629,0.135232,31.356,-458.989831,-458.981762,-458.980818,-459.022107,9
63025,CC1(O)C2CN2CC1=O,1.5621,71.0,-0.2314,-0.0333,0.1981,0.146721,32.446,-439.080804,-439.072441,-439.071497,-439.113408,9
63026,CC1(O)C2NC2CC1=O,2.6467,71.09,-0.2352,-0.0209,0.2143,0.147147,32.553,-439.090599,-439.082221,-439.081277,-439.123298,9
63027,CC1(O)C2OC2CC1=O,1.4082,67.25,-0.2445,-0.03,0.2146,0.134252,31.826,-458.973384,-458.965038,-458.964093,-459.006251,9
63028,CC1(C)C2CC3(CC3)C12,0.1916,90.64,-0.2366,0.0954,0.332,0.205102,36.28,-351.118159,-351.109133,-351.108189,-351.151064,9
63029,CC1(C)C2CC3(OC3)C12,1.8426,83.01,-0.2462,0.0854,0.3317,0.181112,34.632,-387.043686,-387.034929,-387.033985,-387.076451,9
63030,CC1(C)C2N1CC21CC1,1.5486,87.07,-0.2183,0.0793,0.2976,0.193461,35.452,-367.157934,-367.149024,-367.148079,-367.190783,9
63031,CC1(C)C2N1CC21CN1,2.3437,83.41,-0.2183,0.072,0.2904,0.182191,34.556,-383.199186,-383.190426,-383.189482,-383.231961,9
63032,CC1(C)C2N1CC21CO1,2.5635,79.56,-0.2289,0.0733,0.3022,0.16932,33.863,-403.081982,-403.073311,-403.072367,-403.114735,9
63033,CC1(C)C2OC3(CC3)C12,1.5165,83.57,-0.2208,0.08,0.3008,0.180624,35.015,-387.036401,-387.027556,-387.026612,-387.069206,9
63034,CC1(O)C2CC3(CC3)C12,1.2845,83.16,-0.2386,0.076,0.3146,0.181333,35.198,-387.042129,-387.033369,-387.032424,-387.074804,9
63035,CC1(O)C2CC3(CN3)C12,2.5451,79.59,-0.2345,0.0734,0.3078,0.170132,34.263,-403.084175,-403.075552,-403.074608,-403.116801,9
63036,CC1(O)C2CC3(CO3)C12,2.04,75.96,-0.25,0.0684,0.3184,0.157443,33.488,-422.969363,-422.960873,-422.959929,-423.001909,9
63037,CC1(O)C2OC3(CC3)C12,0.5523,76.04,-0.2184,0.0684,0.2868,0.156849,33.909,-422.959254,-422.950688,-422.949744,-422.991817,9
63038,CC1(C)C2CC3C2CC13,0.0501,88.31,-0.269,0.0949,0.3639,0.208166,32.948,-351.124696,-351.117051,-351.116107,-351.155936,9
63039,CC1(C)C2CC3C2OC13,1.566,80.53,-0.2355,0.0816,0.3171,0.18366,31.821,-387.050454,-387.042849,-387.041905,-387.081813,9
63040,CC1(C)C2NC3C2OC13,1.2009,77.14,-0.2268,0.0686,0.2954,0.172114,31.188,-403.088084,-403.080577,-403.079633,-403.119391,9
63041,CC1(C)C2OC3C2OC13,0.2803,73.09,-0.2385,0.0621,0.3007,0.159337,30.493,-422.973742,-422.966306,-422.965362,-423.005046,9
63042,CC1(O)C2CC3C2CC13,1.2841,81.31,-0.2524,0.0784,0.3308,0.184186,31.996,-387.056547,-387.049037,-387.048093,-387.087713,9
63043,CC1(O)C2CC3C2OC13,2.2762,73.1,-0.239,0.069,0.308,0.160665,29.999,-422.984315,-422.977243,-422.976299,-423.015246,9
63044,CC1(O)C2CN3C2CC13,1.4878,77.48,-0.2212,0.0687,0.2899,0.172591,31.164,-403.089996,-403.082615,-403.08167,-403.121087,9
63045,CC1(O)C2NC3C2NC13,1.875,73.83,-0.2131,0.0652,0.2783,0.161493,30.605,-419.138673,-419.131361,-419.130416,-419.169741,9
63046,CC1(O)C2NC3C2OC13,2.4957,69.73,-0.228,0.0528,0.2808,0.149016,29.411,-439.020639,-439.013678,-439.012734,-439.051452,9
63047,CC1(O)C2OC3C2OC13,1.5035,66.12,-0.2306,0.0537,0.2843,0.135397,29.455,-458.8962,-458.888952,-458.888007,-458.927347,9
63048,CC1(C)C2CC3CC1C23,0.1477,88.17,-0.2555,0.0857,0.3413,0.206997,33.75,-351.124656,-351.116602,-351.115657,-351.156352,9
63049,CC1(C)C2CC3CC1N23,1.6998,84.16,-0.2177,0.08,0.2978,0.195611,32.839,-367.167091,-367.159118,-367.158174,-367.198797,9
63050,CC1(C)C2CC3OC1C23,1.6807,80.9,-0.2337,0.081,0.3147,0.183016,32.211,-387.049663,-387.041822,-387.040878,-387.081278,9
63051,CC1(C)C2OC3CN1C23,0.5271,77.58,-0.2101,0.069,0.2791,0.171418,31.327,-403.081927,-403.074309,-403.073365,-403.113296,9
63052,CC1(O)C2CC3CC1C23,1.2486,81.07,-0.2477,0.0782,0.3258,0.183184,32.7,-387.05244,-387.044594,-387.04365,-387.083991,9
63053,CC1(O)C2CC3CC1N23,2.7172,77.06,-0.2185,0.0721,0.2907,0.171621,31.86,-403.09273,-403.084945,-403.084001,-403.124301,9
63054,CC1(O)C2CC3OC1C23,0.3845,73.83,-0.231,0.0669,0.298,0.159203,31.126,-422.976519,-422.968923,-422.967979,-423.007941,9
63055,CC1(O)C2CN3CC1C23,1.9389,77.37,-0.2075,0.0694,0.2769,0.17174,31.665,-403.083755,-403.076099,-403.075155,-403.11517,9
63056,CC1(C)C2CC3CC2C13,0.0845,88.6,-0.2662,0.0889,0.3551,0.207891,33.134,-351.129518,-351.1217,-351.120756,-351.161053,9
63057,CC1(C)C2CC3CN2C13,1.4906,85.14,-0.2225,0.0873,0.3098,0.196206,32.308,-367.165491,-367.157785,-367.156841,-367.196958,9
63058,CC1(C)C2CC3OC2C13,1.7499,80.55,-0.236,0.0811,0.3171,0.183705,31.814,-387.051414,-387.04379,-387.042846,-387.082858,9
63059,CC1(C)C2OC3CC2C13,1.5138,81.43,-0.2356,0.0875,0.3231,0.183405,31.936,-387.053824,-387.046138,-387.045194,-387.085302,9
63060,CC1(O)C2CC3CC2C13,1.2557,81.38,-0.2501,0.0762,0.3264,0.18417,32.03,-387.057857,-387.050286,-387.049342,-387.089169,9
63061,CC1(O)C2CC3CN2C13,2.2307,77.63,-0.235,0.0845,0.3195,0.173028,30.738,-403.095475,-403.088211,-403.087267,-403.126581,9
63062,CC1(O)C2CC3OC2C13,2.4362,73.45,-0.2383,0.0689,0.3072,0.159999,30.681,-422.979422,-422.972065,-422.971121,-423.01062,9
63063,CC1(O)C2OC3CC2C13,0.5005,74.19,-0.2308,0.07,0.3008,0.159733,30.769,-422.98055,-422.973151,-422.972207,-423.011753,9
63064,CC1(C)C2C3NC3CN12,2.086,82.34,-0.2104,0.0697,0.2801,0.183609,33.256,-383.22235,-383.214103,-383.213159,-383.254484,9
63065,CC1(C)C2C3OC3CN12,0.7432,78.35,-0.2177,0.0634,0.2811,0.170792,32.493,-403.108212,-403.100055,-403.099111,-403.140324,9
63066,CC1(C)C2CC3CC3C12,0.1865,88.55,-0.2343,0.0797,0.314,0.207216,34.727,-351.136054,-351.127606,-351.126662,-351.16832,9
63067,CC1(C)C2CC3CN3C12,1.5561,85.22,-0.22,0.0818,0.3018,0.195553,33.762,-367.170959,-367.16271,-367.161766,-367.203014,9
63068,CC1(C)C2CC3OC3C12,1.7699,81.59,-0.2504,0.0757,0.3261,0.182861,33.186,-387.070069,-387.061821,-387.060877,-387.10225,9
63069,CC1(C)C2OC3CC3C12,1.3212,81.59,-0.2306,0.0854,0.316,0.182883,33.26,-387.054408,-387.046234,-387.04529,-387.086436,9
63070,CC1(O)C2CC3CC3C12,1.365,81.26,-0.2374,0.0795,0.3169,0.18332,33.677,-387.062262,-387.054048,-387.053103,-387.094353,9
63071,CC1(O)C2CC3CN3C12,2.7851,77.88,-0.2223,0.0771,0.2994,0.171535,32.76,-403.096485,-403.088442,-403.087498,-403.128392,9
63072,CC1(O)C2CC3NC3C12,1.7535,78.34,-0.2315,0.0706,0.302,0.171806,32.874,-403.109919,-403.101862,-403.100917,-403.141839,9
63073,CC1(O)C2CC3OC3C12,1.8311,74.31,-0.2433,0.0746,0.3179,0.158976,32.134,-422.996336,-422.988347,-422.987403,-423.028259,9
63074,CC1(O)C2CN3CC3C12,1.8391,77.76,-0.2185,0.0744,0.2929,0.171516,32.782,-403.098798,-403.090682,-403.089737,-403.130906,9
63075,CC1(O)C2OC3CC3C12,0.2791,74.23,-0.2275,0.0794,0.3069,0.159036,32.17,-422.97956,-422.971647,-422.970702,-423.01138,9
63076,CC1(C)C2CC=CC12C,0.1424,91.14,-0.2195,0.0242,0.2437,0.205025,37.085,-351.165657,-351.156265,-351.155321,-351.198768,9
63077,CC1(C)C2CC=CC12O,1.401,83.79,-0.2234,0.0146,0.238,0.181615,35.784,-387.09178,-387.082817,-387.081873,-387.124365,9
63078,CC1(C)C2OC=NC12C,1.4473,78.6,-0.2334,0.0182,0.2516,0.169938,34.362,-403.156171,-403.147157,-403.146213,-403.189216,9
63079,CC1(O)C2CC=CC12C,1.3683,83.87,-0.223,0.0209,0.2439,0.181331,35.972,-387.093183,-387.084075,-387.083131,-387.125973,9
63080,CC1(O)C2CC=CC12O,1.7704,76.18,-0.2178,0.0121,0.2299,0.158095,34.352,-423.016922,-423.008294,-423.00735,-423.04928,9
63081,CC1(O)C2OC=NC12C,2.065,71.53,-0.2334,0.0133,0.2468,0.146226,33.217,-439.081072,-439.072377,-439.071433,-439.113745,9
63082,CC1(C)C2CC=CCC12,0.1347,90.43,-0.2331,0.036,0.2692,0.206824,35.466,-351.168319,-351.159393,-351.158449,-351.201203,9
63083,CC1(C)C2CN=COC12,2.0797,78.89,-0.2425,0.0307,0.2732,0.171814,32.773,-403.152134,-403.143642,-403.142697,-403.18479,9
63084,CC1(O)C2CC=CCC12,1.2696,83.07,-0.235,0.0324,0.2675,0.183153,34.329,-387.093661,-387.085043,-387.084099,-387.126245,9
63085,CC1(O)C2CN=COC12,1.749,71.59,-0.2385,0.027,0.2654,0.148041,31.633,-439.076149,-439.067963,-439.067019,-439.108529,9
63086,CC1(C)C2CCC(=O)C12,3.2413,83.0,-0.2319,-0.0098,0.2221,0.182469,34.412,-387.122069,-387.113192,-387.112248,-387.15524,9
63087,CC1(C)C2CCC(=O)N12,3.8154,79.04,-0.2407,-0.0008,0.2399,0.170514,33.588,-403.172817,-403.163998,-403.163053,-403.206125,9
63088,CC1(C)C2CNC(=O)C12,3.8621,79.4,-0.2353,0.0318,0.2671,0.171809,33.656,-403.192054,-403.183357,-403.182412,-403.224913,9
63089,CC1(C)C2CNC(=O)N12,4.6967,75.65,-0.2445,0.038,0.2825,0.159725,32.954,-419.237144,-419.228465,-419.22752,-419.270086,9
63090,CC1(C)C2COC(=N)C12,3.2379,80.83,-0.2495,0.027,0.2765,0.171651,33.209,-403.167092,-403.15856,-403.157616,-403.199752,9
63091,CC1(C)C2COC(=N)N12,4.0553,76.93,-0.246,0.0324,0.2784,0.159499,32.486,-419.208967,-419.200468,-419.199523,-419.241722,9
63092,CC1(C)C2COC(=O)C12,4.5677,75.42,-0.2594,0.0108,0.2702,0.159552,32.213,-423.069122,-423.060767,-423.059823,-423.101657,9
63093,CC1(C)C2COC(=O)N12,5.0417,71.71,-0.2637,0.0171,0.2809,0.147506,31.438,-439.113553,-439.105246,-439.104302,-439.146147,9
63094,CC1(C)C2N1CCC2=O,2.4813,79.64,-0.2333,-0.0226,0.2107,0.170399,33.698,-403.158196,-403.149455,-403.148511,-403.191219,9
63095,CC1(C)C2OCC(=O)C12,2.4008,76.4,-0.2413,-0.0222,0.219,0.157815,33.089,-423.036642,-423.027865,-423.026921,-423.069871,9
63096,CC1(O)C2CCC(=O)C12,2.3328,75.91,-0.2339,-0.013,0.2209,0.158591,33.339,-423.047268,-423.038667,-423.037722,-423.080202,9
63097,CC1(O)C2CNC(=O)C12,2.8132,72.18,-0.2376,0.0279,0.2655,0.148002,32.548,-439.116863,-439.108446,-439.107502,-439.149476,9
63098,CC1(O)C2COC(=N)C12,2.1319,73.61,-0.2495,0.0238,0.2732,0.147824,32.109,-439.091629,-439.083375,-439.082431,-439.124051,9
63099,CC1(O)C2COC(=O)C12,3.4683,68.38,-0.261,0.0075,0.2685,0.135713,31.11,-458.993581,-458.98551,-458.984566,-459.02587,9
63100,CC1(O)C2NCC(=O)C12,3.703,72.15,-0.2137,-0.0177,0.196,0.14678,33.032,-439.08028,-439.071607,-439.070662,-439.113376,9
63101,CC1(O)C2OCC(=O)C12,2.8692,68.91,-0.2412,-0.0262,0.215,0.133868,32.052,-458.959514,-458.950971,-458.950026,-458.99255,9
63102,CC1(C)C2CCC12C#C,0.8255,91.0,-0.2253,0.0398,0.2651,0.180752,36.76,-349.904484,-349.89513,-349.894186,-349.937698,9
63103,CC1(C)C2CCC12C#N,4.3865,84.89,-0.2619,0.0201,0.282,0.170709,34.505,-366.01302,-366.004055,-366.00311,-366.046072,9
63104,CC1(C)C2CNC12C#N,3.8209,81.69,-0.2332,0.0067,0.2399,0.15911,33.923,-382.044722,-382.035815,-382.034871,-382.077785,9
63105,CC1(C)C2COC12C#C,1.8761,83.91,-0.2266,0.0164,0.243,0.156512,35.18,-385.818997,-385.809856,-385.808912,-385.85215,9
63106,CC1(C)C2COC12C#N,4.6956,77.9,-0.2553,-0.0056,0.2497,0.14634,33.03,-401.923848,-401.915079,-401.914135,-401.956834,9
63107,CC1(C)C2NCC12C#N,3.5129,81.58,-0.2348,0.016,0.2508,0.159272,33.887,-382.046571,-382.037678,-382.036734,-382.079618,9
63108,CC1(C)C2OCC12C#C,1.1172,83.39,-0.2309,0.0308,0.2617,0.15666,35.176,-385.819662,-385.810526,-385.809582,-385.852803,9
63109,CC1(C)C2OCC12C#N,3.1347,77.59,-0.2593,0.0093,0.2686,0.146549,32.954,-401.926508,-401.917758,-401.916814,-401.959476,9
63110,CC1(C)N2CCC12C#C,1.6252,87.27,-0.2254,0.0204,0.2458,0.169036,35.895,-365.942504,-365.933317,-365.932372,-365.975591,9
63111,CC1(C)N2CCC12C#N,4.5965,81.25,-0.2511,0.0001,0.2512,0.158835,33.754,-382.04873,-382.039904,-382.03896,-382.081665,9
63112,CC1(N)C2CNC12C#N,4.378,78.34,-0.2301,0.012,0.2421,0.148187,33.532,-398.089144,-398.080387,-398.079443,-398.122025,9
63113,CC1(N)C2COC12C#N,5.3878,74.61,-0.2493,-0.0004,0.2489,0.135396,32.654,-417.968098,-417.959482,-417.958538,-418.000893,9
63114,CC1(N)C2NCC12C#N,4.0128,78.25,-0.2256,0.0117,0.2372,0.148134,33.661,-398.087982,-398.079146,-398.078202,-398.120963,9
63115,CC1(N)C2OCC12C#N,3.186,74.27,-0.2375,0.0052,0.2427,0.135343,32.77,-417.968025,-417.959295,-417.958351,-418.000995,9
63116,CC1(O)C2CCC12C#C,2.137,84.1,-0.2251,0.0398,0.2649,0.156892,35.687,-385.826514,-385.817394,-385.81645,-385.859519,9
63117,CC1(O)C2CCC12C#N,5.7066,78.0,-0.2621,0.0198,0.2819,0.146761,33.482,-401.934876,-401.926117,-401.925172,-401.967747,9
63118,CC1(O)C2CNC12C#N,3.5012,74.7,-0.2325,0.0054,0.2379,0.13532,32.78,-417.968907,-417.960268,-417.959324,-418.001753,9
63119,CC1(O)C2COC12C#C,0.5606,76.85,-0.2264,0.0121,0.2385,0.132662,34.105,-421.74314,-421.734175,-421.733231,-421.776239,9
63120,CC1(O)C2COC12C#N,4.1564,70.97,-0.2505,-0.0076,0.2429,0.122585,31.852,-437.847355,-437.838866,-437.837922,-437.880114,9
63121,CC1(O)C2NCC12C#N,3.3051,74.64,-0.2393,0.0131,0.2524,0.135361,32.819,-417.970965,-417.962305,-417.961361,-418.003833,9
63122,CC1(O)C2OCC12C#C,1.0418,76.45,-0.2281,0.0314,0.2595,0.132798,34.079,-421.740412,-421.731525,-421.730581,-421.773335,9
63123,CC1(O)C2OCC12C#N,2.9861,70.7,-0.2638,0.0059,0.2697,0.122652,31.848,-437.849875,-437.84136,-437.840416,-437.882684,9
63124,CC1(C)C2CCC12C=O,3.36,85.22,-0.2388,-0.0173,0.2215,0.18135,35.275,-387.083703,-387.074532,-387.073588,-387.11704,9
63125,CC1(C)C2COC12C=O,4.4623,78.38,-0.2393,-0.0274,0.2119,0.157008,33.754,-422.996108,-422.98714,-422.986196,-423.029375,9
63126,CC1(C)C2OCC12C=O,3.0073,77.91,-0.2435,-0.0271,0.2165,0.15718,33.747,-422.998398,-422.989422,-422.988477,-423.031673,9
63127,CC1(C)N2CCC12C=O,3.0063,81.27,-0.2372,-0.0318,0.2054,0.169385,34.616,-403.120797,-403.111701,-403.110757,-403.154128,9
63128,CC1(O)C2CCC12C=O,4.4219,77.87,-0.2354,-0.0158,0.2196,0.15739,34.296,-423.009132,-423.000133,-422.999189,-423.042326,9
63129,CC1(O)C2COC12C=O,5.3886,71.08,-0.2382,-0.0265,0.2117,0.133026,32.781,-458.920044,-458.911241,-458.910296,-458.953192,9
63130,CC1(O)C2OCC12C=O,3.6472,70.54,-0.2397,-0.0251,0.2146,0.13331,32.697,-458.922232,-458.913466,-458.912522,-458.955328,9
63131,CC1(C)C2CCC1C2=O,2.9592,81.72,-0.2291,-0.0006,0.2285,0.183079,33.756,-387.103398,-387.094975,-387.094031,-387.13567,9
63132,CC1(C)C2COC1C2=O,2.8472,74.86,-0.2255,-0.0182,0.2073,0.15871,32.415,-423.015077,-423.006807,-423.005863,-423.047318,9
63133,CC1(O)C2CCC1C2=O,3.8466,74.64,-0.2291,0.0018,0.2309,0.159212,32.693,-423.030726,-423.022541,-423.021597,-423.062777,9
63134,CC1(O)C2COC1C2=O,3.3179,67.87,-0.2253,-0.0168,0.2085,0.134909,31.268,-458.941198,-458.93321,-458.932266,-458.973165,9
63135,CC1(C)C2CCC1C=C2,0.2287,88.35,-0.2306,0.0243,0.2549,0.207932,34.217,-351.170428,-351.162336,-351.161391,-351.20207,9
63136,CC1(C)C2COC1C=C2,1.4392,81.29,-0.2355,0.0094,0.2448,0.183797,32.759,-387.090089,-387.082196,-387.081251,-387.121634,9
63137,CC1(O)C2CCC1C=C2,1.429,81.16,-0.2284,0.0278,0.2563,0.184066,33.228,-387.09815,-387.090206,-387.089262,-387.129675,9
63138,CC1(O)C2COC1C=C2,0.9811,74.18,-0.2307,0.0121,0.2427,0.159862,31.754,-423.016689,-423.008965,-423.008021,-423.048084,9
63139,CC1(C)C2CCC1CC2,0.0326,90.19,-0.279,0.0713,0.3503,0.232471,35.314,-352.386642,-352.378263,-352.377319,-352.418664,9
63140,CC1(C)C2CCC1OC2,1.5512,83.38,-0.2352,0.0749,0.31,0.208123,33.976,-388.309561,-388.301334,-388.30039,-388.341498,9
63141,CC1(C)C2COC1CO2,1.3486,76.5,-0.2424,0.0819,0.3243,0.183824,32.581,-424.230112,-424.222082,-424.221138,-424.261914,9
63142,CC1(C)C2COC1OC2,2.4325,76.14,-0.2475,0.0783,0.3257,0.184136,32.379,-424.23715,-424.229111,-424.228167,-424.26911,9
63143,CC1(O)C2CCC1CC2,1.3051,83.19,-0.2547,0.0654,0.3201,0.208546,34.368,-388.318881,-388.310685,-388.309741,-388.350663,9
63144,CC1(O)C2CCC1OC2,1.5715,75.97,-0.2407,0.0706,0.3113,0.184737,32.562,-424.241408,-424.233556,-424.232612,-424.273026,9
63145,CC1(O)C2COC1CO2,0.5376,69.21,-0.2395,0.0789,0.3184,0.160545,31.083,-460.160238,-460.152626,-460.151682,-460.191666,9
63146,CC1(O)C2COC1OC2,1.6012,68.9,-0.2482,0.0761,0.3243,0.160777,30.955,-460.167631,-460.160017,-460.159073,-460.199136,9
63147,CC1(C)C2CCC2C1=O,2.7554,82.29,-0.2296,-0.0162,0.2135,0.181571,34.566,-387.092067,-387.082971,-387.082027,-387.125911,9
63148,CC1(C)C2CCN2C1=O,3.4929,78.96,-0.2336,0.0024,0.2361,0.170733,33.33,-403.147632,-403.138834,-403.13789,-403.180789,9
63149,CC1(C)C2COC2C1=O,3.6909,75.29,-0.2295,-0.0323,0.1973,0.157881,32.797,-423.006933,-422.998161,-422.997217,-423.04033,9
63150,CC1(C)C2OCC2C1=O,1.9803,75.25,-0.2404,-0.0268,0.2135,0.157743,32.868,-423.0145,-423.00571,-423.004766,-423.047788,9
63151,CC1(C)N2CCC2C1=O,1.8578,78.98,-0.2252,-0.0244,0.2007,0.169709,33.802,-403.127068,-403.118088,-403.117144,-403.16089,9
63152,CC1(O)C2CCC2C1=O,2.0123,75.24,-0.2301,-0.0268,0.2034,0.157946,33.363,-423.016232,-423.007426,-423.006482,-423.049944,9
63153,CC1(O)C2CCN2C1=O,2.9419,71.9,-0.2309,-0.011,0.2198,0.14679,32.329,-439.070194,-439.061565,-439.060621,-439.103283,9
63154,CC1(O)C2COC2C1=O,2.5698,68.38,-0.2321,-0.042,0.1901,0.134157,31.629,-458.931238,-458.922735,-458.921791,-458.964446,9
63155,CC1(O)C2OCC2C1=O,0.6585,68.2,-0.2407,-0.0378,0.2028,0.134112,31.676,-458.937696,-458.929191,-458.928247,-458.970739,9
63156,CC1(C)C2CCC=CC12,0.2399,91.67,-0.2235,0.0239,0.2473,0.206984,35.465,-351.167343,-351.158466,-351.157522,-351.200199,9
63157,CC1(C)C2COC=NC12,2.1156,79.52,-0.2295,0.0235,0.253,0.171752,32.854,-403.152917,-403.144303,-403.143359,-403.185828,9
63158,CC1(C)C2OCC=CC12,1.1054,84.9,-0.2268,0.0138,0.2406,0.182395,34.176,-387.084449,-387.075672,-387.074727,-387.117308,9
63159,CC1(O)C2CCC=CC12,1.1057,84.25,-0.2186,0.021,0.2396,0.183331,34.318,-387.092574,-387.083999,-387.083055,-387.12516,9
63160,CC1(O)C2COC=NC12,1.004,72.24,-0.2281,0.0188,0.2469,0.148013,31.725,-439.077993,-439.069698,-439.068753,-439.11055,9
63161,CC1(O)C2OCC=CC12,0.6564,77.21,-0.2285,0.0114,0.2399,0.15866,33.055,-423.009058,-423.000564,-422.99962,-423.041662,9
63162,CC1(C)C2CCCC12C,0.1104,92.38,-0.2455,0.0794,0.3249,0.229273,38.474,-352.369823,-352.359957,-352.359012,-352.403636,9
63163,CC1(C)C2CCCC12O,1.4402,85.15,-0.2326,0.0736,0.3061,0.205557,37.372,-388.296206,-388.286637,-388.285693,-388.329669,9
63164,CC1(C)C2CCOC12C,1.3058,85.63,-0.2259,0.0804,0.3064,0.204849,37.085,-388.29384,-388.284213,-388.283269,-388.327456,9
63165,CC1(C)C2COCC12C,1.5604,85.52,-0.241,0.0833,0.3243,0.205553,36.683,-388.293542,-388.284112,-388.283168,-388.326771,9
63166,CC1(C)C2COCC12O,1.4184,78.38,-0.2415,0.0691,0.3105,0.181747,35.597,-424.217902,-424.208768,-424.207824,-424.250783,9
63167,CC1(C)C2OCCC12C,1.4728,85.4,-0.2269,0.0826,0.3095,0.205067,36.939,-388.289026,-388.279426,-388.278482,-388.322655,9
63168,CC1(C)C2OCCC12O,1.3548,78.28,-0.2266,0.0693,0.2959,0.18125,35.877,-424.213535,-424.204226,-424.203281,-424.246814,9
63169,CC1(C)C2OCOC12C,1.2951,78.42,-0.2387,0.084,0.3227,0.180741,35.56,-424.215094,-424.205676,-424.204732,-424.248602,9
63170,CC1(O)C2CCCC12C,1.3509,85.28,-0.2378,0.0717,0.3094,0.205435,37.445,-388.297924,-388.288331,-388.287387,-388.331381,9
63171,CC1(O)C2CCCC12O,2.3737,77.81,-0.2196,0.0633,0.2828,0.182114,35.899,-424.224953,-424.215851,-424.214907,-424.257919,9
63172,CC1(O)C2CCOC12C,2.3071,78.5,-0.2296,0.0748,0.3044,0.181098,36.006,-424.220154,-424.210801,-424.209856,-424.253465,9
63173,CC1(O)C2COCC12C,1.2943,78.42,-0.2418,0.0737,0.3155,0.181657,35.666,-424.220909,-424.211729,-424.210785,-424.253861,9
63174,CC1(O)C2COCC12O,2.5885,70.98,-0.2316,0.0595,0.2911,0.158218,34.238,-460.145545,-460.136805,-460.135861,-460.178058,9
63175,CC1(O)C2OCCC12C,0.4233,78.2,-0.2224,0.071,0.2934,0.181349,35.835,-424.215995,-424.206716,-424.205772,-424.24921,9
63176,CC1(O)C2OCCC12O,1.2082,70.81,-0.2224,0.0582,0.2806,0.157849,34.437,-460.140878,-460.132003,-460.131059,-460.173717,9
63177,CC1(O)C2OCOC12C,1.0035,71.28,-0.2346,0.07,0.3045,0.156959,34.464,-460.140738,-460.13159,-460.130646,-460.173972,9
63178,CC1(C)C2CCCCC12,0.1422,92.33,-0.2471,0.0773,0.3243,0.230905,36.958,-352.37048,-352.361258,-352.360314,-352.403634,9
63179,CC1(C)C2CCCOC12,1.2291,85.92,-0.237,0.0838,0.3209,0.206575,35.531,-388.287959,-388.278827,-388.277883,-388.321339,9
63180,CC1(C)C2CCOCC12,1.2194,85.45,-0.2396,0.0805,0.3201,0.207115,35.211,-388.29185,-388.282997,-388.282053,-388.32461,9
63181,CC1(C)C2COCCN12,0.2654,82.26,-0.2141,0.0862,0.3003,0.195048,34.497,-404.32762,-404.31888,-404.317936,-404.360304,9
63182,CC1(C)C2COCOC12,1.7427,78.38,-0.2425,0.083,0.3256,0.183186,33.585,-424.216224,-424.207621,-424.206676,-424.248851,9
63183,CC1(C)C2OCCOC12,0.7474,78.92,-0.2218,0.0834,0.3052,0.182088,34.184,-424.203092,-424.194055,-424.193111,-424.236673,9
63184,CC1(O)C2CCCCC12,1.3718,84.89,-0.2368,0.076,0.3128,0.207116,35.883,-388.296186,-388.287229,-388.286285,-388.329095,9
63185,CC1(O)C2CCCOC12,0.9942,78.0,-0.216,0.0736,0.2897,0.1827,34.509,-424.210953,-424.202041,-424.201097,-424.244393,9
63186,CC1(O)C2CCOCC12,0.7226,78.02,-0.2375,0.0772,0.3147,0.183365,34.106,-424.216947,-424.208372,-424.207428,-424.249471,9
63187,CC1(O)C2COCOC12,0.6548,71.0,-0.2353,0.077,0.3123,0.159472,32.441,-460.140851,-460.13256,-460.131616,-460.173187,9
63188,CC1(O)C2OCCOC12,1.5867,71.47,-0.2243,0.0749,0.2992,0.158409,33.013,-460.126752,-460.118053,-460.117109,-460.159952,9
63189,CC1(C)C=C2CC3C2C13,0.9176,89.17,-0.2066,-0.0278,0.1787,0.18214,33.101,-349.859691,-349.851691,-349.850746,-349.891424,9
63190,CC1(C)C=C2CC3C2N13,0.7729,85.11,-0.2071,-0.0415,0.1656,0.170034,32.549,-365.894233,-365.886285,-365.88534,-365.925932,9
63191,CC1(C)C=C2CN3C2C13,1.0318,85.59,-0.2086,-0.0348,0.1737,0.170438,32.404,-365.893757,-365.885804,-365.88486,-365.92551,9
63192,CC1(C)N=C2CC3C1N23,2.0223,80.27,-0.2344,-0.0403,0.1941,0.158954,31.354,-381.978767,-381.970997,-381.970053,-382.010369,9
63193,CC1(C)N=C2NC3C2C13,3.4101,81.02,-0.221,-0.0498,0.1713,0.15802,32.11,-381.938988,-381.931118,-381.930174,-381.970638,9
63194,CC1(C)N=C2OC3C2C13,3.5262,76.46,-0.2154,-0.0534,0.1619,0.144942,31.783,-401.817725,-401.809843,-401.808899,-401.849439,9
63195,CC1(O)C=C2CC3C2C13,1.7142,81.66,-0.2183,-0.0387,0.1796,0.158587,31.937,-385.789347,-385.7816,-385.780655,-385.820901,9
63196,CC1(O)C=C2CN3C2C13,1.5896,78.62,-0.2164,-0.0454,0.171,0.146214,31.53,-401.820461,-401.812383,-401.811439,-401.853138,9
63197,CC1(C=CC(=O)C1=O)C,5.0158,75.68,-0.2299,-0.0921,0.1377,0.134417,32.383,-421.873669,-421.864924,-421.86398,-421.907041,9
63198,CC1(O)C=CC(=O)C1=O,3.791,68.44,-0.2374,-0.0989,0.1385,0.110553,31.256,-457.797196,-457.788679,-457.787735,-457.830438,9
63199,CC1(C)C=CC2CC1C2,0.1826,89.82,-0.2308,0.0227,0.2535,0.207417,34.558,-351.159715,-351.151468,-351.150523,-351.191553,9
63200,CC1(C)C=CC2CC1O2,1.6191,82.29,-0.2326,0.0067,0.2393,0.183277,33.158,-387.082205,-387.074128,-387.073184,-387.113991,9
63201,CC1(O)C=CC2CC1C2,1.1694,82.82,-0.2376,0.013,0.2506,0.183619,33.521,-387.088031,-387.079919,-387.078975,-387.119836,9
63202,CC1(O)C=CC2CC1O2,1.5863,75.29,-0.2344,0.001,0.2355,0.159403,32.167,-423.009042,-423.001095,-423.000151,-423.040812,9
63203,CC1(C)C=CC2CCC12,0.1207,90.32,-0.2338,0.0258,0.2596,0.206714,34.999,-351.164581,-351.155938,-351.154994,-351.197159,9
63204,CC1(C)C=CC2COC12,1.5237,83.35,-0.2415,0.0185,0.26,0.182957,33.243,-387.089638,-387.081226,-387.080282,-387.122126,9
63205,CC1(C)C=CC2OCC12,1.9956,82.52,-0.2391,0.0114,0.2505,0.183048,33.229,-387.085745,-387.077353,-387.076409,-387.118304,9
63206,CC1(O)C=CC2CCC12,1.1834,83.33,-0.2421,0.015,0.2571,0.182828,34.019,-387.092647,-387.084128,-387.083184,-387.125213,9
63207,CC1(O)C=CC2COC12,1.9695,76.25,-0.2477,0.0079,0.2556,0.159044,32.283,-423.016685,-423.008364,-423.007419,-423.049222,9
63208,CC1(O)C=CC2OCC12,2.1827,75.59,-0.2421,0.0014,0.2436,0.159166,32.222,-423.013212,-423.004971,-423.004027,-423.04571,9
63209,CC1(C=CC=CC=C1)C,0.2077,93.04,-0.2117,-0.0328,0.179,0.183286,34.494,-349.979721,-349.971208,-349.970263,-350.011931,9
63210,CC1(O)C=CC=CC=C1,1.2484,85.58,-0.2159,-0.0359,0.18,0.159374,33.465,-385.908119,-385.899806,-385.898862,-385.940209,9
63211,CC1(C=CCC12CC2)C,0.086,89.95,-0.2341,0.029,0.2632,0.205641,36.335,-351.16017,-351.151201,-351.150257,-351.193172,9
63212,CC1(C)C=CCC11CO1,1.6842,82.79,-0.2437,0.0228,0.2666,0.181455,34.859,-387.08859,-387.07975,-387.078806,-387.121538,9
63213,CC1(C2(CC2)OC=N1)C,1.5222,78.7,-0.2345,0.0254,0.2599,0.170292,33.834,-403.157241,-403.148596,-403.147652,-403.190579,9
63214,CC1(O)C=CCC11CC1,1.3947,83.17,-0.2417,0.0232,0.2649,0.18181,35.329,-387.089069,-387.080212,-387.079267,-387.122057,9
63215,CC1(O)C=CCC11CN1,1.4445,79.59,-0.2397,0.0086,0.2483,0.171337,33.916,-403.136109,-403.127641,-403.126697,-403.168714,9
63216,CC1(O)C=CCC11CO1,2.246,75.53,-0.251,0.0143,0.2653,0.158223,33.325,-423.019893,-423.0115,-423.010556,-423.052271,9
63217,CC1(C)C=CCC1C#C,0.5731,89.33,-0.2425,0.0214,0.2639,0.180967,36.698,-349.941834,-349.932434,-349.93149,-349.975332,9
63218,CC1(C)C=CCC1C#N,3.9855,83.96,-0.2579,0.007,0.2649,0.170818,34.553,-366.050993,-366.041966,-366.041022,-366.084332,9
63219,CC1(C)N=CNC1C#C,2.1653,81.74,-0.2278,0.0181,0.2459,0.158448,35.011,-382.053687,-382.044597,-382.043653,-382.08704,9
63220,CC1(C)N=CNC1C#N,2.8465,76.53,-0.2461,-0.0003,0.2458,0.148006,33.066,-398.160506,-398.151731,-398.150787,-398.193724,9
63221,CC1(C)N=COC1C#C,1.2829,77.95,-0.2521,0.0169,0.2691,0.145889,33.856,-401.93326,-401.924282,-401.923338,-401.967118,9
63222,CC1(C)N=COC1C#N,2.9253,72.73,-0.275,-0.0045,0.2704,0.135425,31.873,-418.038166,-418.029511,-418.028567,-418.072143,9
63223,CC1(O)C=CCC1C#C,1.6101,82.26,-0.2465,0.0167,0.2632,0.157151,35.64,-385.868794,-385.85955,-385.858605,-385.902318,9
63224,CC1(O)C=CCC1C#N,4.2911,76.97,-0.2637,0.0023,0.266,0.146881,33.546,-401.977898,-401.968964,-401.96802,-402.01139,9
63225,CC1(C)C=CCC1C=O,2.7978,83.84,-0.238,-0.0191,0.2189,0.181129,35.345,-387.117126,-387.107803,-387.106859,-387.151298,9
63226,CC1(C=CCN1C=O)C,4.1238,81.5,-0.2348,0.0074,0.2421,0.170318,34.339,-403.192455,-403.183362,-403.182418,-403.226023,9
63227,CC1(C)N=COC1C=O,2.6604,72.54,-0.2522,-0.0347,0.2175,0.145858,32.584,-439.110317,-439.101404,-439.10046,-439.144661,9
63228,CC1(O)C=CCC1C=O,3.4344,77.06,-0.2452,-0.0211,0.2241,0.156991,34.44,-423.044704,-423.035453,-423.034509,-423.07894,9
63229,CC1(C)C=CCC2CC12,0.2685,90.51,-0.2353,0.0293,0.2646,0.206726,35.592,-351.167963,-351.159194,-351.15825,-351.200609,9
63230,CC1(C)C=CCC2OC12,1.7102,83.56,-0.2425,0.0258,0.2683,0.182611,34.001,-387.09661,-387.088038,-387.087094,-387.129247,9
63231,CC1(C)C=CCN2CC12,1.2417,87.04,-0.2206,0.0216,0.2423,0.194798,34.778,-367.201143,-367.192471,-367.191527,-367.233765,9
63232,CC1(C)N=COC2CC12,1.8564,78.93,-0.2426,0.0278,0.2703,0.171266,33.068,-403.153201,-403.144859,-403.143914,-403.185721,9
63233,CC1(O)C=CCC2CC12,1.6873,83.25,-0.2406,0.0163,0.2568,0.183166,34.45,-387.096639,-387.088108,-387.087164,-387.129124,9
63234,CC1(O)C=CCC2NC12,2.0612,80.17,-0.2363,0.0185,0.2548,0.171937,33.535,-403.139916,-403.131551,-403.130606,-403.172316,9
63235,CC1(O)C=CCC2OC12,2.284,76.4,-0.2493,0.0098,0.259,0.159073,32.814,-423.024093,-423.01579,-423.014846,-423.056513,9
63236,CC1(O)C=CCN2CC12,2.4463,80.14,-0.2243,0.0064,0.2307,0.170888,33.773,-403.127452,-403.118927,-403.117983,-403.16009,9
63237,CC1(C=CCCC1=O)C,2.5486,84.16,-0.2342,-0.0113,0.2229,0.182184,35.137,-387.13479,-387.12564,-387.124695,-387.168441,9
63238,CC1(C=CCNC1=O)C,3.3958,81.53,-0.2382,0.0149,0.2531,0.171571,34.33,-403.204072,-403.195033,-403.194089,-403.237873,9
63239,CC1(C)C=CCOC1=N,2.744,82.28,-0.2509,0.0132,0.2642,0.170742,34.288,-403.171404,-403.162315,-403.161371,-403.205586,9
63240,CC1(C=CCOC1=O)C,3.9525,77.59,-0.2596,0.0052,0.2648,0.158546,33.396,-423.074158,-423.065179,-423.064235,-423.108469,9
63241,CC1(C(=O)COC=N1)C,1.3365,72.89,-0.2364,-0.0339,0.2025,0.146526,32.734,-439.11649,-439.107556,-439.106611,-439.150722,9
63242,CC1(N)C=CCOC1=O,3.9812,73.36,-0.2417,0.0026,0.2444,0.147651,32.939,-439.117635,-439.108882,-439.107938,-439.151112,9
63243,CC1(O)C=CCCC1=O,3.4987,76.74,-0.2328,-0.024,0.2088,0.157851,34.414,-423.056235,-423.047065,-423.046121,-423.090329,9
63244,CC1(O)C=CCNC1=O,3.9712,73.61,-0.2456,0.0073,0.253,0.148114,32.813,-439.13345,-439.124916,-439.123972,-439.16647,9
63245,CC1(O)C=CCOC1=N,3.196,74.3,-0.2587,-0.0003,0.2585,0.147245,32.85,-439.102806,-439.094246,-439.093301,-439.135827,9
63246,CC1(O)C=CCOC1=O,3.7447,69.43,-0.2624,-0.0088,0.2536,0.135095,31.921,-459.003269,-458.994858,-458.993914,-459.036139,9
63247,CC1(C=CCCC=C1)C,0.0773,93.99,-0.2339,0.0254,0.2593,0.206531,36.36,-351.169054,-351.159795,-351.15885,-351.203187,9
63248,CC1(C=CCOC=N1)C,1.7992,82.39,-0.2385,0.0025,0.2409,0.170712,34.075,-403.151877,-403.142935,-403.141991,-403.18572,9
63249,CC1(O)C=CCCC=C1,1.5685,85.56,-0.2391,0.0143,0.2534,0.182469,35.452,-387.095253,-387.086273,-387.085329,-387.128442,9
63250,CC1(C)NC(=N)C(=O)C1,4.4473,78.72,-0.2338,-0.0569,0.1769,0.158917,34.392,-419.255924,-419.246971,-419.246027,-419.289435,9
63251,CC1(C)OC(=N)C(=O)C1,4.9252,74.75,-0.2548,-0.0655,0.1894,0.146006,33.293,-439.13032,-439.121506,-439.120562,-439.163938,9
63252,CC1(CC(=O)C(=O)C1)C,4.6677,75.8,-0.2302,-0.0857,0.1445,0.157097,34.253,-423.075412,-423.066417,-423.065472,-423.108911,9
63253,CC1(CC(=O)C(=O)N1)C,6.0373,73.71,-0.2331,-0.0611,0.172,0.146542,33.509,-439.151863,-439.142981,-439.142037,-439.185786,9
63254,CC1(CC(=O)C(=O)O1)C,5.4837,69.32,-0.2524,-0.0802,0.1721,0.133829,32.39,-459.028801,-459.020108,-459.019164,-459.062445,9
63255,CC1(C)OC(=N)C(=N)O1,2.0176,72.38,-0.2782,-0.0454,0.2328,0.134789,32.367,-455.184707,-455.176106,-455.175162,-455.218124,9
63256,CC1(C)OC(=N)C(=O)O1,3.6815,67.63,-0.2801,-0.0571,0.223,0.122853,31.308,-475.088158,-475.079735,-475.078791,-475.121283,9
63257,CC1(OC(=O)C(=O)O1)C,5.2476,62.9,-0.2808,-0.0705,0.2103,0.110507,30.484,-494.984052,-494.975764,-494.97482,-495.017031,9
63258,CC1(CC(=O)C(=O)C1)O,4.4433,68.81,-0.2361,-0.0899,0.1462,0.133294,33.164,-459.002773,-458.99401,-458.993065,-459.036154,9
63259,CC1(CC(=O)C1(C)C)C,2.807,85.37,-0.2316,-0.0122,0.2193,0.202506,39.826,-388.315351,-388.304984,-388.304039,-388.349674,9
63260,CC1(C)CC(=O)C1(C)O,2.2062,78.44,-0.2443,-0.025,0.2193,0.17865,38.811,-424.244139,-424.233851,-424.232907,-424.27842,9
63261,CC1(C(=O)NC1(C)C)C,3.7456,82.39,-0.2365,0.0435,0.2801,0.191268,39.521,-404.390784,-404.380225,-404.379281,-404.425949,9
63262,CC1(C)NC(=O)C1(C)O,2.7307,75.51,-0.2411,0.0263,0.2674,0.167616,38.297,-440.318696,-440.308428,-440.307484,-440.353153,9
63263,CC1(C)OC(=N)C1(C)C,2.8423,83.03,-0.2545,0.037,0.2915,0.191413,38.943,-404.37231,-404.36197,-404.361026,-404.406983,9
63264,CC1(C)OC(=N)C1(C)O,1.6703,76.28,-0.264,0.0222,0.2863,0.167566,37.89,-440.300511,-440.290363,-440.289418,-440.334918,9
63265,CC1(C(=O)OC1(C)C)C,4.2603,77.87,-0.2601,0.0195,0.2796,0.179267,37.992,-424.276829,-424.266558,-424.265614,-424.311515,9
63266,CC1(C)OC(=O)C1(C)N,4.1653,74.71,-0.2547,0.0134,0.2681,0.168389,37.559,-440.321516,-440.311381,-440.310437,-440.356046,9
63267,CC1(C)OC(=O)C1(C)O,3.3878,71.21,-0.257,0.0063,0.2633,0.155556,36.858,-460.203025,-460.193024,-460.19208,-460.237326,9
63268,CC1(O)CC(=O)C1(C)C,3.0271,78.54,-0.2322,-0.0154,0.2168,0.178558,38.872,-424.244659,-424.234418,-424.233474,-424.278975,9
63269,CC1(O)CC(=O)C1(C)O,4.2189,71.65,-0.227,-0.0214,0.2057,0.155116,37.478,-460.173343,-460.16349,-460.162546,-460.207142,9
63270,CC1(CC(=O)C12CC2)C,2.978,83.54,-0.2341,-0.0162,0.2179,0.180207,36.116,-387.0996,-387.090152,-387.089207,-387.13378,9
63271,CC1(C)CC(=O)C11CN1,4.2307,79.98,-0.2325,-0.0262,0.2063,0.168969,35.173,-403.134904,-403.12568,-403.124735,-403.168733,9
63272,CC1(C)CC(=O)C11CO1,3.4296,76.23,-0.2415,-0.0382,0.2033,0.156205,34.47,-423.016768,-423.007586,-423.006641,-423.05052,9
63273,CC1(C)NC(=N)C11CO1,4.0,78.06,-0.2354,0.0147,0.25,0.157369,34.927,-419.183326,-419.174128,-419.173184,-419.216714,9
63274,CC1(C2(CC2)C(=O)N1)C,3.847,80.12,-0.2417,0.0371,0.2788,0.169125,35.726,-403.170622,-403.161078,-403.160134,-403.205973,9
63275,CC1(C)NC(=O)C11CN1,5.1921,76.56,-0.2368,0.024,0.2608,0.157973,34.758,-419.206331,-419.197128,-419.196184,-419.239921,9
63276,CC1(C)NC(=O)C11CO1,4.3438,72.9,-0.2449,0.0124,0.2573,0.145247,34.037,-439.088941,-439.079768,-439.078824,-439.122623,9
63277,CC1(C)OC(=N)C11CC1,2.959,80.84,-0.2512,0.0301,0.2813,0.169305,35.148,-403.152283,-403.14311,-403.142166,-403.185688,9
63278,CC1(C)OC(=N)C11CN1,4.0981,77.48,-0.2533,0.0183,0.2716,0.157992,34.219,-419.187836,-419.178856,-419.177912,-419.221075,9
63279,CC1(C)OC(=N)C11CO1,3.1855,73.91,-0.2653,0.0049,0.2702,0.145228,33.5,-439.070499,-439.061554,-439.06061,-439.103809,9
63280,CC1(C2(CC2)C(=O)O1)C,4.4453,75.68,-0.2646,0.0134,0.278,0.157447,34.026,-423.057007,-423.048021,-423.047077,-423.090263,9
63281,CC1(C)OC(=O)C11CN1,5.3272,72.23,-0.2577,0.0009,0.2587,0.146049,33.154,-439.092094,-439.083265,-439.082321,-439.125254,9
63282,CC1(C)OC(=O)C11CO1,4.3231,68.68,-0.2688,-0.0126,0.2562,0.133259,32.449,-458.973563,-458.96477,-458.963826,-459.006791,9
63283,CC1(O)CC(=O)C11CC1,3.3548,76.93,-0.2344,-0.0175,0.2169,0.156639,34.913,-423.026798,-423.017671,-423.016727,-423.060438,9
63284,CC1(O)CC(=O)C11CN1,4.8455,73.32,-0.2332,-0.0296,0.2036,0.145243,34.055,-439.06262,-439.053614,-439.05267,-439.096252,9
63285,CC1(O)CC(=O)C11CO1,4.4773,69.61,-0.2431,-0.0391,0.204,0.132333,33.365,-458.939145,-458.930213,-458.929269,-458.972702,9
63286,CC1(C)CC(=O)C1C#C,2.9572,82.44,-0.2386,-0.0228,0.2158,0.155506,36.284,-385.873307,-385.863705,-385.862761,-385.907452,9
63287,CC1(C)CC(=O)C1C#N,5.3076,77.11,-0.2651,-0.0421,0.2229,0.145241,34.193,-401.979766,-401.970523,-401.969579,-402.013778,9
63288,CC1(C)NC(=O)C1C#C,3.9907,79.3,-0.2419,0.0265,0.2684,0.144692,35.757,-401.947158,-401.937596,-401.936652,-401.981367,9
63289,CC1(C)OC(=N)C1C#C,2.9054,79.56,-0.2636,0.0211,0.2847,0.144696,35.194,-401.926718,-401.917351,-401.916406,-401.960591,9
63290,CC1(C)OC(=N)C1C#N,4.6663,74.47,-0.2822,0.0011,0.2833,0.134456,33.096,-418.032172,-418.023198,-418.022254,-418.065803,9
63291,CC1(C)OC(=O)C1C#C,4.1248,74.59,-0.2621,0.0047,0.2669,0.132712,34.159,-421.831442,-421.822238,-421.821294,-421.865196,9
63292,CC1(C)OC(=O)C1C#N,4.9215,69.59,-0.2929,-0.016,0.2768,0.122437,32.081,-437.935702,-437.926883,-437.925939,-437.969224,9
63293,CC1(O)CC(=O)C1C#C,3.3109,75.3,-0.2395,-0.0258,0.2137,0.131672,35.226,-421.799933,-421.790558,-421.789614,-421.833872,9
63294,CC1(O)CC(=O)C1C#N,5.5693,70.12,-0.265,-0.0452,0.2198,0.121324,33.162,-437.906033,-437.896994,-437.896049,-437.939882,9
63295,CC1(C)CC(=N)N1C=O,5.0138,79.0,-0.2532,-0.0234,0.2298,0.15792,34.436,-419.243111,-419.233796,-419.232851,-419.277074,9
63296,CC1(C)CC(=O)C1C=O,2.7598,76.91,-0.2463,-0.0347,0.2117,0.155443,35.043,-423.050284,-423.040732,-423.039788,-423.08484,9
63297,CC1(C)CC(=O)N1C=N,5.5668,80.14,-0.2469,-0.0183,0.2287,0.157693,34.683,-419.241666,-419.232228,-419.231284,-419.275828,9
63298,CC1(CC(=O)N1C=O)C,6.0813,74.76,-0.2543,-0.0354,0.2189,0.145284,33.739,-439.140234,-439.130969,-439.130025,-439.174233,9
63299,CC1(C)NC(=O)C1C=O,3.3712,73.61,-0.2535,-0.032,0.2215,0.14474,34.468,-439.123859,-439.11436,-439.113415,-439.158563,9
63300,CC1(C)OC(=N)C1C=O,2.1666,74.02,-0.2609,-0.0369,0.224,0.144643,34.028,-439.104691,-439.095349,-439.094405,-439.138943,9
63301,CC1(C)OC(=O)C1C=O,3.0417,69.21,-0.2691,-0.0445,0.2246,0.132745,32.932,-459.008331,-458.999199,-458.998254,-459.042396,9
63302,CC1(O)CC(=O)C1C=O,1.8093,69.85,-0.2498,-0.0384,0.2114,0.131737,33.904,-458.977946,-458.968647,-458.967703,-459.012371,9
63303,CC1(C)CC(=O)C2CC12,3.2406,81.99,-0.2334,-0.0076,0.2258,0.18233,34.463,-387.123508,-387.114885,-387.113941,-387.156175,9
63304,CC1(C)CC(=O)C2CN12,2.5314,78.76,-0.2394,-0.0211,0.2183,0.170355,33.679,-403.160214,-403.151748,-403.150804,-403.192702,9
63305,CC1(C)CC(=O)C2NC12,3.4103,78.56,-0.231,-0.0155,0.2155,0.170821,33.737,-403.162463,-403.153916,-403.152972,-403.195132,9
63306,CC1(C)CC(=O)C2OC12,3.0463,74.65,-0.2418,-0.0293,0.2126,0.158012,32.986,-423.04423,-423.035734,-423.03479,-423.076973,9
63307,CC1(C)CC(=O)N2CC12,4.1633,78.12,-0.2475,-0.0075,0.24,0.170589,33.528,-403.165939,-403.157411,-403.156467,-403.19872,9
63308,CC1(C)NC(=O)C2CC12,3.9798,78.99,-0.2349,0.0311,0.266,0.171432,33.9,-403.194966,-403.186433,-403.185489,-403.227559,9
63309,CC1(C)NC(=O)C2NC12,4.3305,75.77,-0.2309,0.0237,0.2546,0.159912,33.203,-419.232284,-419.22384,-419.222896,-419.264847,9
63310,CC1(C)NC(=O)C2OC12,4.2726,71.86,-0.2423,0.0089,0.2512,0.147112,32.465,-439.113859,-439.105485,-439.104541,-439.146418,9
63311,CC1(C)NC(=O)N2CC12,4.9934,75.36,-0.2517,0.0358,0.2875,0.15957,33.05,-419.235754,-419.227276,-419.226332,-419.268455,9
63312,CC1(C)OC(=N)C2CC12,3.3901,80.33,-0.2487,0.0294,0.2782,0.171057,33.615,-403.173506,-403.165032,-403.164088,-403.206038,9
63313,CC1(C)OC(=N)C2NC12,3.7942,77.18,-0.2456,0.0199,0.2655,0.159563,32.831,-419.211205,-419.202865,-419.201921,-419.243641,9
63314,CC1(C)OC(=N)C2OC12,3.5645,73.3,-0.2613,0.0057,0.267,0.146772,32.073,-439.093134,-439.084867,-439.083923,-439.125571,9
63315,CC1(C)OC(=N)N2CC12,4.3374,76.57,-0.2519,0.032,0.2839,0.15915,32.685,-419.210756,-419.202383,-419.201439,-419.243346,9
63316,CC1(C)OC(=O)C2CC12,4.5506,75.02,-0.2586,0.0137,0.2723,0.158908,32.63,-423.075572,-423.067253,-423.066309,-423.108004,9
63317,CC1(C)OC(=O)C2NC12,5.121,71.79,-0.2494,0.0035,0.2529,0.147371,31.884,-439.11188,-439.10368,-439.102736,-439.144237,9
63318,CC1(C)OC(=O)C2OC12,4.451,67.93,-0.2627,-0.0116,0.2511,0.134551,31.144,-458.992588,-458.984455,-458.983511,-459.024951,9
63319,CC1(C)OC(=O)N2CC12,5.127,71.34,-0.2727,0.0175,0.2903,0.147101,31.662,-439.115389,-439.107166,-439.106222,-439.147879,9
63320,CC1(O)CC(=O)C2CC12,3.4749,75.11,-0.2349,-0.008,0.2269,0.158516,33.394,-423.050876,-423.042464,-423.041519,-423.083402,9
63321,CC1(O)CC(=O)C2NC12,3.18,71.6,-0.2331,-0.0157,0.2174,0.146953,32.718,-439.089606,-439.081244,-439.0803,-439.122165,9
63322,CC1(O)CC(=O)C2OC12,3.1471,67.76,-0.244,-0.0299,0.2141,0.134084,31.985,-458.970487,-458.962158,-458.961214,-459.003168,9
63323,CC1(O)CC(=O)N2CC12,4.7135,71.21,-0.2497,-0.0093,0.2404,0.146583,32.551,-439.092434,-439.084062,-439.083118,-439.125228,9
63324,CC1(C)CC(=N)NC1=O,0.4541,78.2,-0.2542,-0.0053,0.2489,0.159723,33.842,-419.280895,-419.271957,-419.271012,-419.314795,9
63325,CC1(C)CC(=N)OC1=O,2.5687,73.3,-0.2746,-0.0128,0.2617,0.146987,32.787,-439.155743,-439.146996,-439.146052,-439.189207,9
63326,CC1(CC(=O)CC1=O)C,1.7016,75.09,-0.2398,-0.0399,0.1998,0.15665,34.52,-423.08703,-423.077772,-423.076828,-423.12141,9
63327,CC1(C)CC(=O)NC1=N,0.9405,77.84,-0.254,-0.005,0.249,0.159717,33.809,-419.280885,-419.271993,-419.271049,-419.314996,9
63328,CC1(CC(=O)NC1=O)C,1.9533,72.7,-0.2555,-0.0176,0.2378,0.147523,32.83,-439.18391,-439.175114,-439.17417,-439.218314,9
63329,CC1(C)CC(=O)OC1=N,2.6416,73.01,-0.2748,-0.0132,0.2616,0.146979,32.767,-439.155821,-439.147118,-439.146174,-439.189288,9
63330,CC1(C)NC(=N)NC1=O,0.9322,75.13,-0.2352,0.0008,0.236,0.148007,33.996,-435.338977,-435.330038,-435.329094,-435.372233,9
63331,CC1(C(=O)CC(=O)N1)C,2.7425,72.6,-0.244,-0.0369,0.2071,0.146015,33.876,-439.161981,-439.152854,-439.15191,-439.196146,9
63332,CC1(C)NC(=O)NC1=N,1.4705,74.34,-0.2506,0.009,0.2596,0.148011,34.012,-435.345273,-435.336257,-435.335313,-435.378829,9
63333,CC1(C(=O)NC(=O)N1)C,2.5993,69.44,-0.2605,-0.0053,0.2552,0.135826,32.982,-455.248324,-455.23941,-455.238466,-455.282019,9
63334,CC1(C)NC(=O)OC1=N,3.5107,70.08,-0.2728,0.0,0.2727,0.135466,32.659,-455.221676,-455.212823,-455.211879,-455.255932,9
63335,CC1(C)OC(=N)CC1=O,1.906,73.61,-0.2565,-0.0402,0.2163,0.145507,33.589,-439.137888,-439.128795,-439.127851,-439.172232,9
63336,CC1(C)OC(=N)NC1=N,2.7588,76.29,-0.2472,0.0067,0.2539,0.147509,33.706,-435.31398,-435.305082,-435.304138,-435.347368,9
63337,CC1(C)OC(=N)NC1=O,1.1388,71.29,-0.2608,-0.0083,0.2525,0.135468,32.583,-455.21694,-455.208227,-455.207283,-455.250159,9
63338,CC1(C(=O)CC(=O)O1)C,2.0939,68.51,-0.2572,-0.0474,0.2098,0.133361,32.648,-459.039509,-459.030594,-459.029649,-459.073567,9
63339,CC1(C)OC(=O)NC1=N,2.4061,70.63,-0.2711,-0.0022,0.2688,0.13581,32.349,-455.225422,-455.216804,-455.21586,-455.258533,9
63340,CC1(C)OC(=O)OC1=N,3.0491,66.34,-0.2935,-0.0121,0.2813,0.123208,31.04,-475.099749,-475.091344,-475.0904,-475.132812,9
63341,CC1(N)CC(=N)OC1=O,2.8794,69.9,-0.2593,-0.0162,0.2432,0.136121,32.297,-455.199279,-455.190713,-455.189769,-455.232442,9
63342,CC1(N)CC(=O)NC1=O,2.45,69.3,-0.2497,-0.0208,0.2289,0.136714,32.329,-455.227852,-455.219279,-455.218335,-455.261228,9
63343,CC1(O)CC(=N)NC1=O,1.3963,71.21,-0.2593,-0.0146,0.2447,0.1361,32.544,-455.207447,-455.198888,-455.197943,-455.24068,9
63344,CC1(O)CC(=N)OC1=O,1.5804,66.33,-0.2783,-0.0224,0.2559,0.123224,31.578,-475.081162,-475.072722,-475.071777,-475.114289,9
63345,CC1(O)CC(=O)CC1=O,1.2422,68.11,-0.2509,-0.0517,0.1992,0.13318,33.084,-459.014804,-459.00602,-459.005076,-459.048386,9
63346,CC1(O)CC(=O)NC1=N,1.8733,70.87,-0.2603,-0.0143,0.246,0.136152,32.485,-455.209057,-455.200582,-455.199638,-455.242174,9
63347,CC1(O)CC(=O)NC1=O,1.3141,65.81,-0.2613,-0.0273,0.234,0.123867,31.564,-475.110014,-475.101602,-475.100658,-475.143245,9
63348,CC1(O)CC(=O)OC1=N,1.6471,66.06,-0.2801,-0.0217,0.2583,0.123258,31.538,-475.082786,-475.074405,-475.073461,-475.115899,9
63349,CC1(CC(=O)CC=C1)C,2.7393,84.35,-0.2354,-0.0113,0.2241,0.181854,35.154,-387.135348,-387.126305,-387.125361,-387.168803,9
63350,CC1(CC(=O)NC=C1)C,3.0495,81.57,-0.217,-0.0034,0.2136,0.171391,34.528,-403.210257,-403.201435,-403.200491,-403.24327,9
63351,CC1(CC(=O)NC=N1)C,1.3762,77.44,-0.2535,-0.0196,0.2339,0.159863,33.362,-419.271695,-419.263076,-419.262131,-419.304558,9
63352,CC1(CC(=O)OC=N1)C,2.3598,72.86,-0.2756,-0.027,0.2485,0.14702,32.316,-439.143753,-439.135277,-439.134333,-439.176607,9
63353,CC1(C=CCC(=O)N1)C,3.7811,82.21,-0.2367,0.0133,0.25,0.171029,34.599,-403.208218,-403.199211,-403.198267,-403.242058,9
63354,CC1(C=CNC(=O)N1)C,3.3472,78.54,-0.2114,0.0143,0.2257,0.159852,34.451,-419.274646,-419.265634,-419.26469,-419.308744,9
63355,CC1(C)OC(=N)CC=C1,3.3065,82.71,-0.2472,0.0098,0.257,0.170084,34.623,-403.18007,-403.170937,-403.169993,-403.214781,9
63356,CC1(C=CCC(=O)O1)C,4.2117,78.23,-0.2576,0.0058,0.2634,0.157907,33.7,-423.082796,-423.073796,-423.072851,-423.117526,9
63357,CC1(C=CNC(=O)O1)C,4.307,74.42,-0.2252,0.002,0.2272,0.147279,33.103,-439.14998,-439.14133,-439.140386,-439.183114,9
63358,CC1(O)CC(=O)CC=C1,3.9691,77.48,-0.2363,-0.0109,0.2254,0.157782,34.248,-423.062265,-423.053319,-423.052375,-423.095817,9
63359,CC1(O)CC(=O)NC=C1,4.1602,75.05,-0.2237,-0.0127,0.211,0.147496,33.53,-439.138344,-439.129649,-439.128704,-439.171337,9
63360,CC1(C)CC(C#C)C1=O,2.7368,83.23,-0.2346,-0.0238,0.2107,0.155774,36.268,-385.873088,-385.863279,-385.862334,-385.907776,9
63361,CC1(C)CC(C#N)C1=O,5.4121,77.86,-0.2606,-0.0435,0.2172,0.145528,34.148,-401.979659,-401.970218,-401.969274,-402.01428,9
63362,CC1(C)NC(C#C)C1=O,2.6092,79.81,-0.2392,-0.0295,0.2097,0.144157,35.682,-401.912,-401.902318,-401.901373,-401.94646,9
63363,CC1(C)NC(C#N)C1=O,5.6334,74.46,-0.2653,-0.0491,0.2162,0.133844,33.638,-418.017535,-418.008217,-418.007273,-418.051795,9
63364,CC1(C)OC(C#C)C1=O,1.1097,75.97,-0.2482,-0.0367,0.2114,0.131406,34.801,-421.795489,-421.785876,-421.784932,-421.830052,9
63365,CC1(C)OC(C#N)C1=O,4.2116,70.73,-0.2767,-0.0575,0.2192,0.121027,32.788,-437.899012,-437.889762,-437.888818,-437.933353,9
63366,CC1(O)CC(C#C)C1=O,1.7959,75.28,-0.2338,-0.0359,0.1979,0.13196,35.173,-421.797184,-421.787569,-421.786625,-421.831647,9
63367,CC1(CC(C1=O)(C)C)C,2.4777,86.0,-0.2265,-0.0148,0.2117,0.202213,39.954,-388.320551,-388.309701,-388.308757,-388.356859,9
63368,CC1(C)CC(C)(O)C1=O,1.5097,79.12,-0.2252,-0.0248,0.2004,0.178663,38.742,-424.245471,-424.235002,-424.234057,-424.280508,9
63369,CC1(C(=O)C(N1)(C)C)C,2.2731,82.8,-0.2339,-0.0185,0.2154,0.190734,39.479,-404.36502,-404.354367,-404.353422,-404.399878,9
63370,CC1(C(=O)C(O1)(C)C)C,1.0508,79.32,-0.2417,-0.0237,0.218,0.177723,38.821,-424.252245,-424.241575,-424.240631,-424.287295,9
63371,CC1(O)CC(C)(O)C1=O,0.8805,72.11,-0.2244,-0.0328,0.1916,0.154994,37.629,-460.170182,-460.159969,-460.159025,-460.204753,9
63372,CC1(CC(C=C1)(C)C)C,0.0764,94.54,-0.2366,0.0291,0.2656,0.227371,40.32,-352.386081,-352.375844,-352.374899,-352.420482,9
63373,CC1(C)CC(C)(O)C=C1,1.2129,87.49,-0.2438,0.0156,0.2595,0.203693,39.269,-388.315055,-388.305077,-388.304133,-388.348833,9
63374,CC1(C=CC(O1)(C)C)C,1.2083,87.77,-0.2297,0.0197,0.2494,0.202538,39.403,-388.319809,-388.309623,-388.308679,-388.354048,9
63375,CC1(O)CC(C)(O)C=C1,1.7824,80.21,-0.248,0.0101,0.2581,0.179962,38.172,-424.242161,-424.232405,-424.231461,-424.275817,9
63376,CC1(CC(C1)(C)C#C)C,0.635,91.95,-0.2527,0.0563,0.309,0.202811,40.025,-351.127469,-351.117218,-351.116274,-351.161714,9
63377,CC1(CC(C1)(C)C#N)C,4.0336,86.42,-0.2947,0.0383,0.333,0.192526,37.943,-367.236952,-367.227004,-367.22606,-367.271175,9
63378,CC1(C)CC(C)(N1)C#N,4.9832,83.22,-0.2425,0.0302,0.2727,0.180737,37.618,-383.279217,-383.269334,-383.268389,-383.313371,9
63379,CC1(C)CC(C)(O1)C#C,1.598,84.91,-0.2485,0.0345,0.2829,0.178335,38.751,-387.059134,-387.048982,-387.048037,-387.093593,9
63380,CC1(C)CC(C)(O1)C#N,4.2891,79.52,-0.2714,0.0155,0.2869,0.167989,36.731,-403.166357,-403.156523,-403.155579,-403.200727,9
63381,CC1(CC(C1)(C#N)N)C,3.0651,83.65,-0.265,0.0322,0.2972,0.181728,37.451,-383.2819,-383.272124,-383.27118,-383.315889,9
63382,CC1(CC(C1)(C#C)O)C,1.1167,84.79,-0.2551,0.032,0.2871,0.17903,38.878,-387.052881,-387.042866,-387.041922,-387.086935,9
63383,CC1(CC(C1)(C#N)O)C,3.5637,79.92,-0.2884,0.0166,0.3051,0.168724,36.783,-403.15999,-403.150346,-403.149402,-403.193882,9
63384,CC1(O)CC(C)(C1)C#C,1.8129,85.23,-0.2489,0.0567,0.3056,0.178827,39.098,-387.054665,-387.044575,-387.04363,-387.088856,9
63385,CC1(O)CC(C)(C1)C#N,5.1237,79.73,-0.2722,0.0378,0.31,0.168646,36.943,-403.163699,-403.15396,-403.153016,-403.197772,9
63386,CC1(O)CC(N)(C1)C#N,4.0399,76.74,-0.2666,0.0317,0.2983,0.158132,36.285,-419.210052,-419.200584,-419.19964,-419.243663,9
63387,CC1(O)CC(O)(C1)C#C,0.4826,78.38,-0.2556,0.0352,0.2909,0.155326,37.761,-422.981183,-422.971459,-422.970515,-423.014916,9
63388,CC1(O)CC(O)(C1)C#N,4.1339,73.0,-0.2746,0.0156,0.2902,0.145037,35.662,-439.087871,-439.078508,-439.077564,-439.121438,9
63389,CC1(CC(C1)(C)C=O)C,2.8784,86.61,-0.2446,-0.0176,0.227,0.202602,38.849,-388.306991,-388.296656,-388.295712,-388.342349,9
63390,CC1(C)CC(C)(O1)C=O,2.0921,79.2,-0.2388,-0.0266,0.2122,0.178271,37.629,-424.239789,-424.229595,-424.228651,-424.274838,9
63391,CC1(CC(C1)(C=O)O)C,2.5139,79.88,-0.2624,-0.0348,0.2275,0.179335,37.239,-424.237654,-424.227875,-424.22693,-424.272046,9
63392,CC1(O)CC(C)(C1)C=O,3.765,79.4,-0.24,-0.0126,0.2274,0.17905,37.759,-424.235584,-424.225567,-424.224623,-424.270099,9
63393,CC1(O)CC(O)(C1)C=O,3.1684,72.68,-0.2628,-0.0301,0.2327,0.156135,35.875,-460.167655,-460.158336,-460.157392,-460.201205,9
63394,CC1(CC(C1)C2CC2)C,0.0391,93.88,-0.263,0.0823,0.3453,0.228375,38.398,-352.34443,-352.334602,-352.333658,-352.379025,9
63395,CC1(C)CC(C1)C1CO1,1.6399,85.78,-0.2625,0.0795,0.342,0.204583,36.526,-388.267818,-388.258302,-388.257358,-388.302132,9
63396,CC1(CC(C1)N2CC2)C,0.9825,91.01,-0.2285,0.0822,0.3107,0.216427,37.442,-368.38014,-368.37048,-368.369536,-368.414575,9
63397,CC1(C)CC(O1)C1CC1,1.4716,86.84,-0.2376,0.0836,0.3212,0.20421,36.996,-388.27688,-388.267174,-388.26623,-388.311758,9
63398,CC1(C)CC(O1)C1CN1,2.2107,82.04,-0.2384,0.0706,0.309,0.193514,35.71,-404.318317,-404.308924,-404.30798,-404.352577,9
63399,CC1(C)CC(O1)C1CO1,1.4568,78.52,-0.2456,0.0799,0.3255,0.180841,34.865,-424.200291,-424.19112,-424.190176,-424.234053,9
63400,CC1(O)CC(C1)C1CC1,1.3029,86.71,-0.2502,0.0733,0.3234,0.204649,37.337,-388.273176,-388.263583,-388.262639,-388.307559,9
63401,CC1(O)CC(C1)C1CO1,2.6259,78.84,-0.2538,0.0707,0.3245,0.180881,35.415,-424.195958,-424.186708,-424.185764,-424.229956,9
63402,CC1(O)CC(C1)N1CC1,2.1297,83.9,-0.2299,0.0729,0.3028,0.19273,36.338,-404.3083,-404.298909,-404.297965,-404.342425,9
63403,CC1(C)CN(C=N)C1=O,5.0463,80.97,-0.2445,-0.0182,0.2263,0.15805,34.508,-419.238234,-419.228627,-419.227683,-419.272772,9
63404,CC1(C)CN(C=O)C1=N,4.4595,79.51,-0.2534,-0.0241,0.2292,0.158143,34.336,-419.239787,-419.230316,-419.229371,-419.274086,9
63405,CC1(CN(C1=O)C=O)C,5.698,75.59,-0.2523,-0.0355,0.2168,0.14565,33.57,-439.136854,-439.127419,-439.126475,-439.171255,9
63406,CC1(C)OC(C=O)C1=O,3.5373,71.33,-0.2558,-0.0582,0.1975,0.131151,33.774,-458.97538,-458.965776,-458.964832,-459.010302,9
63407,CC1(N)CN(C=O)C1=O,4.6296,72.25,-0.24,-0.0391,0.2009,0.134843,33.124,-455.180946,-455.171651,-455.170707,-455.215204,9
63408,CC1(O)CN(C=N)C1=O,3.9777,73.74,-0.245,-0.0266,0.2184,0.134289,33.404,-455.162021,-455.152614,-455.15167,-455.196443,9
63409,CC1(O)CN(C=O)C1=N,3.2469,72.36,-0.2565,-0.0323,0.2241,0.134335,33.261,-455.164735,-455.155439,-455.154495,-455.19896,9
63410,CC1(O)CN(C=O)C1=O,4.7558,68.47,-0.2522,-0.0437,0.2086,0.12186,32.47,-475.060133,-475.050907,-475.049963,-475.094393,9
63411,CC1(C)CC(C=O)C=C1,3.0527,85.67,-0.2417,-0.0249,0.2167,0.181078,35.373,-387.120406,-387.11099,-387.110046,-387.155023,9
63412,CC1(CN(C=C1)C=O)C,3.9372,85.17,-0.2119,-0.003,0.2089,0.170484,34.34,-403.193166,-403.184,-403.183056,-403.227334,9
63413,CC1(CN(C=N1)C=O)C,3.6109,80.17,-0.2439,-0.0218,0.2222,0.159062,33.212,-419.257202,-419.248143,-419.247199,-419.291838,9
63414,CC1(C)OC(C=O)C=C1,3.2247,78.45,-0.2356,-0.0328,0.2028,0.156151,34.341,-423.047417,-423.038084,-423.03714,-423.081887,9
63415,CC1(O)CC(C=O)C=C1,3.3579,78.54,-0.2442,-0.029,0.2151,0.157187,34.325,-423.047362,-423.03807,-423.037126,-423.082627,9
63416,CC1(O)CN(C=O)C=C1,2.2739,78.02,-0.225,-0.0143,0.2107,0.146869,33.185,-439.122675,-439.113794,-439.112849,-439.156415,9
63417,CC1(C)CC(C=C1)C#C,0.8724,90.67,-0.2442,0.0177,0.262,0.181011,36.649,-349.940836,-349.931422,-349.930478,-349.97467,9
63418,CC1(C)CC(C=C1)C#N,4.1141,84.35,-0.2649,-0.0016,0.2633,0.170999,34.41,-366.049515,-366.040507,-366.039563,-366.083095,9
63419,CC1(C)NC(C=C1)C#N,3.4257,81.32,-0.2389,-0.0059,0.233,0.159128,34.161,-382.090289,-382.0813,-382.080356,-382.12385,9
63420,CC1(C)OC(C=C1)C#C,1.5675,83.2,-0.2452,0.0081,0.2533,0.156419,35.368,-385.864895,-385.855619,-385.854675,-385.898819,9
63421,CC1(C)OC(C=C1)C#N,4.4886,77.82,-0.2655,-0.0115,0.2541,0.146146,33.309,-401.971932,-401.963017,-401.962072,-402.005642,9
63422,CC1(O)CC(C=C1)C#C,1.3971,82.46,-0.2536,0.0046,0.2582,0.157615,35.285,-385.869943,-385.860866,-385.859921,-385.903476,9
63423,CC1(O)CC(C=C1)C#N,5.348,77.97,-0.2714,-0.0059,0.2655,0.147028,33.43,-401.976192,-401.967345,-401.966401,-402.009767,9
63424,CC1(CC(C1)CC#C)C,0.7623,91.94,-0.2557,0.0562,0.3119,0.203404,38.973,-351.124838,-351.114656,-351.113711,-351.159903,9
63425,CC1(C)CC(CC#C)O1,2.0781,85.01,-0.2416,0.0527,0.2943,0.179146,37.597,-387.055417,-387.045358,-387.044414,-387.090631,9
63426,CC1(CC(C1)CC#N)C,4.1309,86.83,-0.2957,0.0359,0.3317,0.193243,36.838,-367.233925,-367.224132,-367.223187,-367.268805,9
63427,CC1(C)CC(CC#N)O1,5.4583,79.89,-0.26,0.0315,0.2915,0.169016,35.441,-403.163679,-403.154018,-403.153074,-403.198715,9
63428,CC1(CN(C1)CC#N)C,4.4185,84.24,-0.2362,0.0236,0.2597,0.181336,35.851,-383.265883,-383.256206,-383.255261,-383.300596,9
63429,CC1(O)CC(CC#C)C1,1.6759,84.55,-0.2525,0.0529,0.3054,0.179528,37.893,-387.051543,-387.041523,-387.040579,-387.087195,9
63430,CC1(O)CC(CC#N)C1,5.2213,79.9,-0.2682,0.0357,0.3039,0.169407,35.795,-403.161288,-403.151713,-403.150769,-403.196006,9
63431,CC1(CN(C1)CC#C)O,1.5151,82.17,-0.2209,0.0428,0.2637,0.167844,36.841,-403.085437,-403.075634,-403.074689,-403.12009,9
63432,CC1(CN(C1)CC#N)O,3.8821,77.08,-0.2401,0.0217,0.2618,0.157756,34.698,-419.193093,-419.183689,-419.182745,-419.227539,9
63433,CC1(CC(C1)NC=O)C,3.7091,85.07,-0.2471,0.0326,0.2797,0.193177,36.991,-404.377448,-404.36754,-404.366596,-404.412754,9
63434,CC1(CC(C1)OC=O)C,4.2093,81.43,-0.2747,0.0115,0.2862,0.180253,35.918,-424.250264,-424.2405,-424.239555,-424.285516,9
63435,CC1(CC(C1)CC=O)C,2.7936,87.09,-0.246,-0.0188,0.2272,0.20319,37.81,-388.302462,-388.292227,-388.291283,-388.338411,9
63436,CC1(C)CC(CC=O)O1,3.795,79.95,-0.2434,-0.0206,0.2228,0.179222,36.358,-424.233667,-424.223608,-424.222663,-424.269672,9
63437,CC1(CN(C1)CC=O)C,3.0207,84.27,-0.2261,-0.0234,0.2027,0.191406,36.835,-404.337976,-404.327905,-404.32696,-404.37351,9
63438,CC1(O)CC(C1)NC=O,3.158,77.85,-0.247,0.0317,0.2787,0.16956,35.836,-440.305877,-440.296248,-440.295304,-440.340955,9
63439,CC1(O)CC(C1)OC=N,4.2862,78.97,-0.2557,0.0249,0.2806,0.168676,35.822,-440.273979,-440.264251,-440.263307,-440.30939,9
63440,CC1(O)CC(C1)OC=O,4.9622,74.32,-0.2696,0.0101,0.2797,0.156461,34.829,-460.177824,-460.168303,-460.167359,-460.212889,9
63441,CC1(O)CC(CC=O)C1,3.1052,79.51,-0.2477,-0.0215,0.2262,0.179418,36.713,-424.229063,-424.219043,-424.218099,-424.264981,9
63442,CC1(CN(C1)CC=O)O,3.858,77.2,-0.23,-0.0242,0.2058,0.167713,35.743,-440.265125,-440.255303,-440.254359,-440.300432,9
63443,CC1(CC1(C#C)C#C)C,1.1512,89.8,-0.2329,0.0295,0.2625,0.154697,38.57,-348.68177,-348.671645,-348.670701,-348.715875,9
63444,CC1(C)CC1(C#C)C#N,4.2934,84.19,-0.2592,0.01,0.2692,0.144548,36.338,-364.789245,-364.779504,-364.77856,-364.823183,9
63445,CC1(CC1(C#N)C#N)C,5.2518,78.72,-0.2964,-0.0115,0.285,0.134267,34.231,-380.893545,-380.884169,-380.883225,-380.92731,9
63446,CC1(C(N1)(C#C)C#C)C,1.6333,86.55,-0.2366,0.0131,0.2496,0.14321,37.691,-364.723365,-364.713387,-364.712443,-364.757394,9
63447,CC1(C)NC1(C#C)C#N,3.2846,81.03,-0.2625,-0.0076,0.2549,0.132976,35.504,-380.828885,-380.819268,-380.818324,-380.862783,9
63448,CC1(C(N1)(C#N)C#N)C,4.9693,75.58,-0.2906,-0.0296,0.261,0.122538,33.51,-396.931419,-396.922146,-396.921202,-396.965143,9
63449,CC1(C(O1)(C#C)C#C)C,1.8099,82.54,-0.2568,-0.0024,0.2545,0.130192,37.054,-384.60654,-384.59658,-384.595636,-384.640697,9
63450,CC1(C)OC1(C#C)C#N,4.1234,77.11,-0.282,-0.0237,0.2584,0.119895,34.929,-400.710693,-400.701093,-400.700149,-400.744686,9
63451,CC1(C(O1)(C#N)C#N)C,4.7205,71.76,-0.3215,-0.0471,0.2744,0.109424,32.963,-416.811158,-416.801883,-416.800938,-416.845009,9
63452,CC1(N)CC1(C#N)C#N,6.134,75.5,-0.2735,-0.0082,0.2653,0.123243,33.915,-396.937545,-396.928278,-396.927334,-396.971174,9
63453,CC1(O)CC1(C#C)C#C,2.264,82.59,-0.2344,0.0296,0.264,0.130564,37.629,-384.603639,-384.593621,-384.592677,-384.637743,9
63454,CC1(O)CC1(C#C)C#N,4.5521,77.34,-0.2537,0.0081,0.2618,0.120744,35.173,-400.714333,-400.70488,-400.703936,-400.748034,9
63455,CC1(O)CC1(C#N)C#N,4.7673,72.17,-0.2846,-0.0131,0.2715,0.110547,32.99,-416.818245,-416.809203,-416.808259,-416.851713,9
63456,CC1(C)CC1(C)C1CC1,0.1426,93.01,-0.2439,0.0877,0.3315,0.22709,40.37,-352.339331,-352.32888,-352.327936,-352.374009,9
63457,CC1(C)CC1(C)C1CO1,1.7923,85.73,-0.2542,0.0806,0.3348,0.203249,38.582,-388.262395,-388.252204,-388.251259,-388.296991,9
63458,CC1(C)CC1(C)N1CC1,1.0842,90.81,-0.2221,0.0829,0.305,0.21506,39.509,-368.373655,-368.363328,-368.362384,-368.408486,9
63459,CC1(C)CC1(O)C1CC1,1.4059,86.08,-0.2392,0.0835,0.3227,0.203493,39.182,-388.268147,-388.258016,-388.257072,-388.302445,9
63460,CC1(C)CC1(O)C1CN1,2.2626,83.13,-0.2328,0.063,0.2958,0.19258,38.022,-404.309679,-404.299748,-404.298804,-404.344018,9
63461,CC1(C)CC1(O)C1CO1,1.305,79.75,-0.238,0.0825,0.3205,0.180016,37.004,-424.19399,-424.184327,-424.183383,-424.227928,9
63462,CC1(C)NC1(C)C1CN1,1.5992,85.74,-0.2389,0.0703,0.3092,0.20437,38.723,-384.425538,-384.415242,-384.414298,-384.460353,9
63463,CC1(C)NC1(C)C1CO1,2.4842,82.29,-0.239,0.0735,0.3125,0.191415,38.0,-404.307789,-404.297567,-404.296622,-404.342734,9
63464,CC1(C)OC1(C)C1CC1,1.6938,85.93,-0.2555,0.0875,0.343,0.202607,39.1,-388.275487,-388.265075,-388.264131,-388.310446,9
63465,CC1(C)OC1(C)C1CN1,2.1939,82.09,-0.2408,0.086,0.3269,0.191586,38.068,-404.315516,-404.305249,-404.304305,-404.350385,9
63466,CC1(C)OC1(C)C1CO1,0.4309,79.34,-0.2584,0.0757,0.3341,0.178857,37.321,-424.194634,-424.184467,-424.183523,-424.229874,9
63467,CC1(O)CC1(C)C1CC1,1.2466,86.08,-0.2406,0.0759,0.3165,0.2032,39.313,-388.265426,-388.255215,-388.254271,-388.29997,9
63468,CC1(O)CC1(C)C1CN1,2.9984,82.29,-0.2302,0.0698,0.3,0.192241,38.258,-404.30592,-404.295879,-404.294935,-404.340396,9
63469,CC1(O)CC1(C)C1CO1,2.6623,78.76,-0.2474,0.0696,0.317,0.179375,37.508,-424.188849,-424.178877,-424.177933,-424.223452,9
63470,CC1(O)CC1(C)N1CC1,2.7969,83.42,-0.2186,0.0774,0.296,0.191845,37.793,-404.303738,-404.293998,-404.293053,-404.337736,9
63471,CC1(O)CC1(O)C1CC1,1.9345,79.88,-0.2402,0.0713,0.3115,0.17959,38.126,-424.194603,-424.184709,-424.183764,-424.228827,9
63472,CC1(O)CC1(O)C1CN1,3.514,76.25,-0.231,0.0608,0.2918,0.1687,36.969,-440.235426,-440.22577,-440.224826,-440.269372,9
63473,CC1(O)CC1(O)C1CO1,2.0313,72.65,-0.2397,0.073,0.3127,0.156205,35.913,-460.120775,-460.111371,-460.110427,-460.154432,9
63474,CC1(C)CC1(C)CC#C,0.7797,92.3,-0.2541,0.0557,0.3098,0.202089,40.976,-351.119716,-351.10886,-351.107916,-351.155083,9
63475,CC1(C)CC1(C)CC#N,4.2059,87.06,-0.2746,0.037,0.3116,0.191911,38.834,-367.229133,-367.218655,-367.21771,-367.264349,9
63476,CC1(C)CC1(O)CC#C,0.9904,85.39,-0.246,0.0448,0.2908,0.178604,39.574,-387.049323,-387.038914,-387.03797,-387.084061,9
63477,CC1(C)CC1(O)CC#N,3.3782,80.17,-0.2683,0.0278,0.2961,0.168327,37.522,-403.157522,-403.147459,-403.146515,-403.192154,9
63478,CC1(C)NC1(C)CC#C,1.6436,88.81,-0.235,0.0488,0.2838,0.190452,40.292,-367.165607,-367.154769,-367.153825,-367.201259,9
63479,CC1(C)NC1(C)CC#N,4.584,83.69,-0.2496,0.0289,0.2784,0.180151,38.218,-383.273901,-383.263404,-383.26246,-383.309474,9
63480,CC1(C)OC1(C)CC#C,2.0569,85.16,-0.2529,0.0515,0.3044,0.177435,39.79,-387.053072,-387.042159,-387.041215,-387.0891,9
63481,CC1(C)OC1(C)CC#N,5.1741,80.01,-0.2742,0.0316,0.3058,0.167217,37.663,-403.161372,-403.150845,-403.149901,-403.19725,9
63482,CC1(O)CC1(C)CC#C,1.785,85.05,-0.2503,0.0593,0.3095,0.178296,39.88,-387.048658,-387.038099,-387.037155,-387.083611,9
63483,CC1(O)CC1(C)CC#N,4.7372,79.9,-0.2673,0.0407,0.308,0.16815,37.697,-403.158481,-403.148319,-403.147375,-403.193264,9
63484,CC1(O)CC1(N)CC#N,4.8611,76.48,-0.2369,0.0377,0.2746,0.157019,37.43,-419.201397,-419.191264,-419.19032,-419.236206,9
63485,CC1(O)CC1(O)CC#C,1.5875,78.18,-0.2447,0.0482,0.2929,0.154775,38.504,-422.976591,-422.966419,-422.965475,-423.011145,9
63486,CC1(O)CC1(O)CC#N,3.9793,73.05,-0.2632,0.031,0.2942,0.144493,36.434,-439.085214,-439.075394,-439.07445,-439.119655,9
63487,CC1(C)CC1(C)CC=O,2.9313,87.25,-0.2406,-0.0177,0.2229,0.20181,39.869,-388.297883,-388.286966,-388.286021,-388.333951,9
63488,CC1(C)CC1(C)NC=O,3.5775,83.87,-0.2424,0.0312,0.2736,0.191666,38.965,-404.373066,-404.362537,-404.361593,-404.40828,9
63489,CC1(C)CC1(C)OC=O,4.0723,80.42,-0.2648,0.0067,0.2715,0.178757,37.994,-424.247152,-424.236783,-424.235839,-424.282072,9
63490,CC1(C)CC1(O)CC=O,1.9967,80.1,-0.2409,-0.0233,0.2175,0.178097,38.739,-424.224522,-424.213855,-424.212911,-424.260538,9
63491,CC1(C)NC1(C)CC=O,2.8014,83.78,-0.2397,-0.0243,0.2154,0.190231,39.186,-404.343093,-404.332204,-404.33126,-404.379369,9
63492,CC1(C)OC1(C)CC=O,3.3642,80.04,-0.2455,-0.0221,0.2234,0.177515,38.534,-424.231727,-424.220875,-424.21993,-424.268283,9
63493,CC1(O)CC1(C)CC=O,4.0334,80.2,-0.2385,-0.0143,0.2242,0.178192,38.663,-424.226395,-424.215823,-424.214879,-424.262034,9
63494,CC1(O)CC1(C)NC=O,4.0057,77.04,-0.2377,0.0328,0.2705,0.168023,37.806,-440.300926,-440.290713,-440.289769,-440.335672,9
63495,CC1(O)CC1(C)OC=N,4.6818,78.68,-0.2468,0.0273,0.2741,0.167065,37.903,-440.263995,-440.253698,-440.252754,-440.298921,9
63496,CC1(O)CC1(C)OC=O,5.32,73.62,-0.2589,0.0094,0.2684,0.154877,36.888,-460.167501,-460.157402,-460.156458,-460.202185,9
63497,CC1(O)CC1(O)CC=O,2.3521,72.76,-0.2441,-0.0305,0.2135,0.155044,36.836,-460.158546,-460.148702,-460.147758,-460.192875,9
63498,CC1(C)CC1(C=O)C#C,2.3233,84.45,-0.2478,-0.031,0.2168,0.155223,37.116,-385.866161,-385.856252,-385.855308,-385.900184,9
63499,CC1(C)CC1(C=O)C#N,3.0992,78.83,-0.2734,-0.0495,0.2239,0.145057,34.941,-401.972801,-401.963278,-401.962334,-402.006621,9
63500,CC1(C)NC1(C=O)C#C,3.3272,80.63,-0.2439,-0.0305,0.2134,0.143581,36.344,-401.904302,-401.894406,-401.893462,-401.938706,9
63501,CC1(C)NC1(C=O)C#N,5.0696,75.16,-0.2697,-0.05,0.2197,0.133126,34.344,-418.009353,-417.999771,-417.998827,-418.043636,9
63502,CC1(C)OC1(C=O)C#C,3.2866,77.08,-0.2583,-0.0478,0.2105,0.130466,35.738,-421.786195,-421.776366,-421.775421,-421.820423,9
63503,CC1(C)OC1(C=O)C#N,3.3538,71.67,-0.2826,-0.0687,0.2139,0.12005,33.744,-437.88944,-437.879947,-437.879003,-437.923502,9
63504,CC1(O)CC1(C=O)C#C,2.0358,77.98,-0.2422,-0.0323,0.2099,0.131348,36.051,-421.792311,-421.782644,-421.7817,-421.826125,9
63505,CC1(O)CC1(C=O)C#N,3.2331,72.62,-0.2701,-0.0501,0.22,0.121228,33.805,-437.898937,-437.889714,-437.88877,-437.932472,9
63506,CC1(CC1(C=O)C=O)C,1.485,79.1,-0.2506,-0.0478,0.2028,0.155746,35.679,-423.045939,-423.036312,-423.035368,-423.07971,9
63507,CC1(C(N1)(C=O)C=O)C,2.6284,75.22,-0.2529,-0.0509,0.202,0.144239,34.837,-439.088316,-439.078712,-439.077768,-439.122411,9
63508,CC1(C(O1)(C=O)C=O)C,3.2205,71.86,-0.2573,-0.0698,0.1874,0.130799,34.416,-458.961237,-458.951626,-458.950682,-458.99532,9
63509,CC1(O)CC1(C=O)C=O,1.9128,74.65,-0.2389,-0.0441,0.1948,0.133416,32.916,-459.012549,-459.003175,-459.002231,-459.048232,9
63510,CC1(C)CC11C2CC1C2,0.0945,90.84,-0.2505,0.086,0.3365,0.205577,35.273,-351.094133,-351.085368,-351.084424,-351.126877,9
63511,CC1(C)CC11C2CC1O2,2.0398,83.25,-0.2286,0.079,0.3077,0.180869,34.292,-387.003388,-386.994684,-386.993739,-387.036218,9
63512,CC1(C)NC11C2CC1O2,2.8451,79.7,-0.231,0.0743,0.3052,0.169404,33.554,-403.04968,-403.041129,-403.040185,-403.08237,9
63513,CC1(C)OC11C2CC1C2,1.7241,83.25,-0.2487,0.0899,0.3386,0.181422,33.945,-387.030773,-387.022173,-387.021228,-387.063471,9
63514,CC1(C)OC11C2CC1O2,3.3842,75.84,-0.24,0.0751,0.3151,0.156583,32.952,-422.936732,-422.928214,-422.92727,-422.969466,9
63515,CC1(O)CC11C2CC1C2,1.1998,84.01,-0.2434,0.0761,0.3196,0.181802,34.161,-387.018499,-387.009992,-387.009048,-387.051051,9
63516,CC1(O)CC11C2CC1O2,2.5299,76.42,-0.2283,0.0693,0.2976,0.157114,33.165,-422.927324,-422.918899,-422.917955,-422.959918,9
63517,CC1(O)CC11C2CN1C2,2.4807,80.04,-0.2317,0.074,0.3058,0.1704,33.175,-403.045571,-403.037288,-403.036343,-403.077906,9
63518,CC1(C)CC11CC(=N)O1,2.7959,82.03,-0.245,0.0289,0.2738,0.169267,34.978,-403.143601,-403.134475,-403.133531,-403.177097,9
63519,CC1(CC12CC(=O)C2)C,2.9434,83.89,-0.24,-0.0191,0.221,0.179758,36.166,-387.094867,-387.085433,-387.084489,-387.129013,9
63520,CC1(C)CC11CC(=O)N1,3.8825,81.13,-0.2349,0.0374,0.2723,0.169012,35.714,-403.16432,-403.154892,-403.153947,-403.198299,9
63521,CC1(C)CC11CC(=O)O1,4.1065,76.74,-0.2661,0.0112,0.2774,0.157268,33.949,-423.04819,-423.039245,-423.038301,-423.081546,9
63522,CC1(C2(N1)CC(=O)C2)C,2.8863,80.36,-0.2382,-0.0238,0.2144,0.168117,35.539,-403.140578,-403.131228,-403.130284,-403.174728,9
63523,CC1(C2(O1)CC(=O)C2)C,2.693,76.56,-0.2439,-0.0277,0.2162,0.15504,35.079,-423.027749,-423.018392,-423.017448,-423.061948,9
63524,CC1(O)CC11CC(=N)O1,3.955,75.18,-0.2462,0.0291,0.2753,0.145312,33.908,-439.063599,-439.054719,-439.053775,-439.096889,9
63525,CC1(O)CC11CC(=O)C1,4.0063,76.9,-0.2391,-0.0179,0.2212,0.155935,35.099,-423.020118,-423.01092,-423.009976,-423.054144,9
63526,CC1(O)CC11CC(=O)N1,4.9083,74.08,-0.2362,0.0327,0.2689,0.145518,34.34,-439.088959,-439.079985,-439.079041,-439.122309,9
63527,CC1(O)CC11CC(=O)O1,5.3299,69.91,-0.2682,0.0114,0.2796,0.13329,32.888,-458.967921,-458.959215,-458.958271,-459.001081,9
63528,CC1(C)CC11CC2CC12,0.201,89.94,-0.2326,0.088,0.3205,0.204972,36.232,-351.120067,-351.110948,-351.110004,-351.153247,9
63529,CC1(C)CC11CC2CN12,1.464,86.18,-0.2273,0.0846,0.3119,0.193411,35.319,-367.15973,-367.1508,-367.149856,-367.192648,9
63530,CC1(C)CC11CC2NC12,1.4695,86.74,-0.2207,0.0832,0.3039,0.193546,35.473,-367.157243,-367.148251,-367.147307,-367.190359,9
63531,CC1(C)CC11CC2OC12,1.7058,82.73,-0.2443,0.0826,0.3269,0.180796,34.725,-387.04118,-387.032289,-387.031345,-387.074267,9
63532,CC1(C)CC11CN2CC12,1.7352,86.1,-0.2212,0.0743,0.2955,0.193434,35.267,-367.157023,-367.148045,-367.147101,-367.19013,9
63533,CC1(C)CC11OC2CC12,1.4957,82.95,-0.2223,0.082,0.3043,0.180638,34.914,-387.036678,-387.027789,-387.026844,-387.069665,9
63534,CC1(C)NC11CC2NC12,1.9688,83.27,-0.2246,0.0762,0.3008,0.182104,34.727,-383.203059,-383.19418,-383.193236,-383.236149,9
63535,CC1(C)NC11CC2OC12,0.9784,79.31,-0.2357,0.0764,0.312,0.169329,33.977,-403.086463,-403.077692,-403.076748,-403.119486,9
63536,CC1(C)NC11CN2CC12,2.4267,82.74,-0.2185,0.0691,0.2876,0.181953,34.528,-383.202929,-383.194061,-383.193117,-383.236015,9
63537,CC1(C)OC11CC2CC12,1.6465,82.69,-0.244,0.0853,0.3292,0.180667,34.912,-387.054608,-387.045649,-387.044705,-387.087775,9
63538,CC1(C)OC11CC2NC12,1.2791,79.35,-0.2322,0.0714,0.3036,0.169198,34.18,-403.09065,-403.081815,-403.080871,-403.123745,9
63539,CC1(C)OC11CC2OC12,0.4602,75.41,-0.2505,0.0731,0.3236,0.156389,33.438,-422.973387,-422.964645,-422.9637,-423.006454,9
63540,CC1(C)OC11CN2CC12,2.6569,78.98,-0.2319,0.0731,0.3051,0.169015,33.981,-403.090123,-403.081288,-403.080344,-403.123245,9
63541,CC1(O)CC11CC2CC12,1.1985,83.14,-0.2327,0.0768,0.3095,0.181309,35.054,-387.044223,-387.035399,-387.034455,-387.077145,9
63542,CC1(O)CC11CC2CN12,2.1259,78.92,-0.2285,0.0708,0.2993,0.169589,34.242,-403.084317,-403.075602,-403.074658,-403.117131,9
63543,CC1(O)CC11CC2NC12,1.8226,79.98,-0.2186,0.0776,0.2962,0.169843,34.304,-403.080852,-403.072163,-403.071219,-403.113685,9
63544,CC1(O)CC11CC2OC12,2.8363,75.93,-0.2416,0.0732,0.3148,0.157081,33.556,-422.964989,-422.956395,-422.95545,-422.997793,9
63545,CC1(O)CC11CN2CC12,2.5648,79.3,-0.2214,0.0693,0.2908,0.169725,34.112,-403.08108,-403.072385,-403.071441,-403.113956,9
63546,CC1(O)CC11OC2CC12,1.2327,76.19,-0.2246,0.0701,0.2947,0.156877,33.773,-422.960179,-422.951564,-422.95062,-422.992944,9
63547,CC1(C)CC11CC=CC1,0.166,90.75,-0.2309,0.033,0.2638,0.205619,36.129,-351.164279,-351.155138,-351.154194,-351.197674,9
63548,CC1(C)CC11CN=CO1,1.8633,79.55,-0.2321,0.0249,0.257,0.170463,33.567,-403.157004,-403.148169,-403.147224,-403.190345,9
63549,CC1(C)OC11CC=CC1,1.7191,83.57,-0.2413,0.0266,0.2679,0.181089,34.976,-387.099852,-387.090804,-387.089859,-387.13329,9
63550,CC1(O)CC11CC=CC1,1.3157,83.83,-0.2294,0.035,0.2645,0.181695,35.112,-387.090731,-387.081743,-387.080799,-387.124395,9
63551,CC1(O)CC11CN=CO1,2.9231,72.7,-0.2333,0.0251,0.2584,0.146519,32.496,-439.077537,-439.068959,-439.068014,-439.110624,9
63552,CC1(C)CC11CCC1=O,2.8363,84.99,-0.233,-0.0167,0.2164,0.180555,35.867,-387.102108,-387.092678,-387.091733,-387.135992,9
63553,CC1(C)CC11CNC1=O,3.5014,80.97,-0.2433,0.0335,0.2768,0.169807,35.215,-403.167742,-403.158306,-403.157362,-403.20167,9
63554,CC1(C)CC11COC1=N,2.597,81.39,-0.2534,0.0256,0.279,0.170022,34.575,-403.144247,-403.135178,-403.134234,-403.177584,9
63555,CC1(C)CC11COC1=O,4.2958,76.29,-0.2664,0.0089,0.2753,0.158094,33.493,-423.049489,-423.040571,-423.039627,-423.08279,9
63556,CC1(C)CC11NCC1=O,2.3387,81.57,-0.2289,-0.0224,0.2065,0.169177,35.198,-403.13789,-403.128563,-403.127618,-403.171643,9
63557,CC1(C)CC11OCC1=O,1.401,78.13,-0.2419,-0.0292,0.2127,0.156389,34.362,-423.017387,-423.008202,-423.007258,-423.051004,9
63558,CC1(C)NC11CCC1=O,2.0454,81.81,-0.2427,-0.0288,0.2139,0.16914,35.06,-403.147315,-403.138025,-403.13708,-403.181067,9
63559,CC1(C)NC11CNC1=O,2.609,77.54,-0.2476,0.0211,0.2686,0.158407,34.435,-419.213463,-419.204178,-419.203234,-419.247222,9
63560,CC1(C)NC11COC1=N,1.6162,78.06,-0.2506,0.0126,0.2632,0.158518,33.841,-419.190053,-419.181097,-419.180153,-419.223329,9
63561,CC1(C)NC11COC1=O,3.2547,73.05,-0.2657,-0.0047,0.261,0.146541,32.767,-439.094044,-439.085239,-439.084294,-439.127278,9
63562,CC1(C)OC11CCC1=O,3.2874,77.6,-0.2407,-0.0369,0.2038,0.155979,34.597,-423.028666,-423.019372,-423.018427,-423.062532,9
63563,CC1(C)OC11CNC1=N,3.7676,78.76,-0.2359,0.0157,0.2516,0.157507,34.829,-419.188876,-419.179627,-419.178683,-419.222353,9
63564,CC1(C)OC11CNC1=O,4.0001,73.67,-0.2464,0.0128,0.2592,0.145375,33.898,-439.095279,-439.086036,-439.085091,-439.129019,9
63565,CC1(C)OC11COC1=N,2.8377,74.31,-0.2679,0.0034,0.2713,0.145429,33.302,-439.071626,-439.062684,-439.06174,-439.104985,9
63566,CC1(C)OC11COC1=O,4.1747,69.21,-0.2713,-0.0143,0.2571,0.133453,32.252,-458.975161,-458.966361,-458.965417,-459.008492,9
63567,CC1(O)CC11CCC1=O,3.2415,78.06,-0.2344,-0.0265,0.2079,0.157083,34.293,-423.028958,-423.020003,-423.019059,-423.062331,9
63568,CC1(O)CC11CNC1=O,4.0393,73.76,-0.2398,0.019,0.2587,0.146548,33.526,-439.093677,-439.084848,-439.083904,-439.1268,9
63569,CC1(O)CC11COC1=N,2.6758,74.26,-0.2427,0.0155,0.2583,0.146523,33.023,-439.071077,-439.062469,-439.061525,-439.103996,9
63570,CC1(O)CC11COC1=O,3.9921,69.22,-0.2541,-0.0009,0.2532,0.134462,32.12,-458.973809,-458.965262,-458.964318,-459.006809,9
63571,CC1(O)CC11NCC1=O,3.3374,74.61,-0.2314,-0.0201,0.2113,0.145056,34.253,-439.058725,-439.049511,-439.048566,-439.092557,9
63572,CC1(O)CC11OCC1=O,2.4549,71.29,-0.2443,-0.0279,0.2163,0.132299,33.39,-458.938224,-458.929187,-458.928243,-458.97183,9
63573,CC1(C)CC11CCC=C1,0.1964,93.06,-0.2141,0.0299,0.244,0.205777,36.289,-351.165924,-351.156685,-351.155741,-351.199442,9
63574,CC1(C)CC11COC=N1,1.3651,80.75,-0.2255,0.0221,0.2476,0.170736,33.476,-403.158381,-403.149594,-403.14865,-403.19159,9
63575,CC1(C)CC11OCC=C1,1.2835,86.92,-0.2054,0.0169,0.2223,0.181174,34.987,-387.08692,-387.077834,-387.07689,-387.120379,9
63576,CC1(C)NC11CCC=C1,1.3652,90.03,-0.2149,0.0184,0.2333,0.194333,35.563,-367.213675,-367.20453,-367.203586,-367.247201,9
63577,CC1(C)OC11CCC=C1,1.827,85.64,-0.2347,0.0137,0.2484,0.181218,35.071,-387.10124,-387.092001,-387.091057,-387.135464,9
63578,CC1(O)CC11CCC=C1,1.4234,85.89,-0.2152,0.0317,0.2469,0.182009,35.167,-387.092142,-387.08318,-387.082236,-387.125345,9
63579,CC1(O)CC11COC=N1,2.0385,73.42,-0.2295,0.0075,0.237,0.147171,32.109,-439.084954,-439.076557,-439.075613,-439.117794,9
63580,CC1(O)CC11OCC=C1,0.772,79.73,-0.2084,0.0189,0.2272,0.157415,33.866,-423.012356,-423.003539,-423.002594,-423.045564,9
63581,CC1(CC12CCCC2)C,0.1378,92.85,-0.2488,0.0837,0.3325,0.229541,37.727,-352.371171,-352.361556,-352.360612,-352.405639,9
63582,CC1(C)CC11CCCO1,1.4082,86.21,-0.2197,0.0825,0.3022,0.205519,36.258,-388.29448,-388.285118,-388.284174,-388.328383,9
63583,CC1(C)CC11CCOC1,1.5374,85.7,-0.2434,0.0828,0.3262,0.205744,36.027,-388.289622,-388.28024,-388.279296,-388.323921,9
63584,CC1(C)CC11COCO1,1.2882,78.88,-0.2405,0.082,0.3225,0.18158,34.582,-424.215617,-424.206396,-424.205452,-424.249713,9
63585,CC1(C)NC11CCOC1,1.1139,82.25,-0.2364,0.0747,0.3111,0.194259,35.333,-404.336295,-404.327022,-404.326078,-404.370354,9
63586,CC1(C2(O1)CCCC2)C,1.7232,85.63,-0.2478,0.0791,0.327,0.205085,36.549,-388.307211,-388.297712,-388.296768,-388.341457,9
63587,CC1(C)OC11CCOC1,1.7152,78.45,-0.2519,0.0776,0.3295,0.18123,34.87,-424.224367,-424.215111,-424.214166,-424.258373,9
63588,CC1(O)CC11CCCC1,1.1865,85.86,-0.2462,0.0745,0.3207,0.205907,36.589,-388.297923,-388.288652,-388.287707,-388.331659,9
63589,CC1(O)CC11CCCO1,2.6798,78.71,-0.2209,0.0723,0.2933,0.18207,34.798,-424.220972,-424.212023,-424.211079,-424.2546,9
63590,CC1(O)CC11CCOC1,2.7832,78.75,-0.2435,0.0699,0.3134,0.182076,34.896,-424.216018,-424.206962,-424.206018,-424.249652,9
63591,CC1(O)CC11COCO1,0.9022,71.33,-0.2339,0.0723,0.3061,0.158032,33.195,-460.140771,-460.13196,-460.131016,-460.174512,9
63592,CC1(C)CC1C#CC#C,1.6882,102.6,-0.2259,-0.0103,0.2155,0.156218,37.188,-348.702209,-348.692275,-348.691331,-348.736893,9
63593,CC1(C)CC1C#CC#N,5.9729,94.9,-0.2604,-0.0364,0.2239,0.146171,34.801,-364.803752,-364.794237,-364.793292,-364.838292,9
63594,CC1(C)NC1C#CC#C,2.2419,98.62,-0.2324,-0.0166,0.2158,0.144732,36.333,-364.742374,-364.732572,-364.731628,-364.777022,9
63595,CC1(C)NC1C#CC#N,6.3037,90.79,-0.2636,-0.0428,0.2208,0.134606,34.013,-380.842902,-380.8335,-380.832555,-380.877413,9
63596,CC1(C)OC1C#CC#C,1.8835,94.31,-0.2429,-0.029,0.214,0.131631,35.83,-384.626441,-384.616594,-384.61565,-384.661259,9
63597,CC1(C)OC1C#CC#N,5.0761,86.55,-0.2786,-0.0559,0.2228,0.121536,33.472,-400.725495,-400.71606,-400.715116,-400.760169,9
63598,CC1(O)CC1C#CC#C,2.2714,94.49,-0.2297,-0.0123,0.2174,0.132364,36.098,-384.625919,-384.616232,-384.615288,-384.6604,9
63599,CC1(O)CC1C#CC#N,6.0724,86.94,-0.265,-0.0388,0.2262,0.122238,33.759,-400.727088,-400.717799,-400.716854,-400.761444,9
63600,CC1(C)CC1C#CC=O,4.766,92.96,-0.2571,-0.0537,0.2034,0.156278,35.835,-385.869185,-385.859081,-385.858136,-385.904956,9
63601,CC1(C)NC1C#CC=O,4.5584,88.71,-0.258,-0.0604,0.1976,0.144766,35.028,-401.908807,-401.898812,-401.897868,-401.944646,9
63602,CC1(C)OC1C#CC=O,3.3954,84.27,-0.2702,-0.0693,0.2009,0.131713,34.472,-421.792049,-421.782056,-421.781112,-421.827988,9
63603,CC1(O)CC1C#CC=O,5.3682,84.9,-0.2598,-0.0566,0.2032,0.13231,34.811,-421.792559,-421.782676,-421.781732,-421.828196,9
63604,CC1(C)CC1C(=O)C#C,2.7982,86.06,-0.2582,-0.0558,0.2024,0.155925,36.409,-385.869113,-385.859296,-385.858352,-385.90375,9
63605,CC1(C)CC1C(=O)C#N,4.5564,80.65,-0.286,-0.0821,0.2039,0.145366,34.607,-401.970581,-401.961059,-401.960115,-402.005081,9
63606,CC1(C)CN1C(=N)C#N,3.2431,80.49,-0.2587,-0.0523,0.2064,0.146122,34.48,-398.125903,-398.116434,-398.11549,-398.160216,9
63607,CC1(CN1C(=O)C#C)C,3.4672,81.67,-0.2544,-0.038,0.2165,0.144231,35.54,-401.919506,-401.909756,-401.908812,-401.954047,9
63608,CC1(CN1C(=O)C#N)C,5.1809,76.36,-0.2801,-0.0623,0.2178,0.133664,33.748,-418.02143,-418.011957,-418.011013,-418.055882,9
63609,CC1(C)NC1C(=O)C#C,4.1157,82.31,-0.2514,-0.0605,0.1908,0.144374,35.622,-401.906923,-401.8972,-401.896256,-401.941608,9
63610,CC1(C)NC1C(=O)C#N,4.8019,77.0,-0.273,-0.0878,0.1852,0.133748,33.849,-418.007877,-417.998445,-417.9975,-418.042407,9
63611,CC1(C)OC1C(=O)C#C,3.8061,78.1,-0.2657,-0.0697,0.1961,0.131398,34.985,-421.790668,-421.780958,-421.780014,-421.825434,9
63612,CC1(C)OC1C(=O)C#N,3.8332,72.88,-0.2932,-0.098,0.1952,0.120709,33.248,-437.890136,-437.880706,-437.879762,-437.924762,9
63613,CC1(O)CC1C(=O)C#C,2.0021,78.63,-0.26,-0.0588,0.2012,0.132014,35.368,-421.793001,-421.783393,-421.782449,-421.827487,9
63614,CC1(O)CC1C(=O)C#N,3.9046,74.51,-0.2731,-0.0825,0.1906,0.121686,33.409,-437.896014,-437.88684,-437.885896,-437.930151,9
63615,CC1(C)CC1C(=O)C=O,1.904,79.3,-0.2458,-0.0899,0.1559,0.156141,35.286,-423.046259,-423.036548,-423.035604,-423.081013,9
63616,CC1(C)CN1C(=N)C=O,3.4514,80.11,-0.2451,-0.0718,0.1733,0.156747,35.23,-419.198578,-419.188873,-419.187929,-419.233194,9
63617,CC1(CN1C(=O)C=O)C,2.6229,75.31,-0.2464,-0.0773,0.1691,0.144253,34.568,-439.096788,-439.087052,-439.086108,-439.131568,9
63618,CC1(C)NC1C(=O)C=O,2.4604,75.8,-0.2443,-0.0951,0.1492,0.144599,34.509,-439.083624,-439.074015,-439.073071,-439.1184,9
63619,CC1(C)OC1C(=O)C=O,2.0438,71.6,-0.2535,-0.1038,0.1497,0.131462,33.981,-458.966042,-458.956398,-458.955453,-459.001,9
63620,CC1(O)CC1C(=O)C=O,1.5019,72.95,-0.2461,-0.091,0.1551,0.132374,34.137,-458.971755,-458.962353,-458.961409,-459.006238,9
63621,CC1(C)CC1C1(C)CC1,0.05,92.86,-0.2383,0.0814,0.3197,0.227289,40.176,-352.339306,-352.329007,-352.328062,-352.373975,9
63622,CC1(C)CC1C1(C)CO1,1.8722,85.52,-0.2485,0.0762,0.3247,0.202919,38.705,-388.26689,-388.256709,-388.255765,-388.301812,9
63623,CC1(C)CC1C1(O)CC1,1.237,86.48,-0.2356,0.076,0.3116,0.203632,38.948,-388.268788,-388.258828,-388.257884,-388.303103,9
63624,CC1(CN1C2(CC2)C)C,1.1346,90.21,-0.2088,0.0828,0.2916,0.214918,39.644,-368.376481,-368.366247,-368.365303,-368.411124,9
63625,CC1(C)NC1C1(C)CN1,2.4905,85.86,-0.2329,0.0663,0.2992,0.204601,38.469,-384.427885,-384.417781,-384.416837,-384.463198,9
63626,CC1(C)NC1C1(C)CO1,2.7166,82.87,-0.24,0.0718,0.3118,0.191851,37.714,-404.315118,-404.305172,-404.304228,-404.349507,9
63627,CC1(C)NC1C1(O)CC1,2.6286,83.41,-0.2248,0.0674,0.2923,0.192555,37.75,-404.318019,-404.308358,-404.307414,-404.35195,9
63628,CC1(CN1)C1OC1(C)C,2.7856,82.99,-0.239,0.0743,0.3134,0.19181,37.77,-404.315875,-404.305896,-404.304952,-404.350302,9
63629,CC1(C)OC1C1(C)CO1,2.2733,78.26,-0.2607,0.0783,0.3391,0.178424,37.374,-424.198443,-424.188295,-424.187351,-424.233936,9
63630,CC1(C)OC1C1(O)CC1,1.6948,79.62,-0.2375,0.0843,0.3218,0.179607,37.288,-424.202095,-424.192395,-424.191451,-424.236171,9
63631,CC1(CC1)C1OC1(C)C,1.7358,85.92,-0.2541,0.088,0.342,0.202962,38.796,-388.27602,-388.26582,-388.264876,-388.31054,9
63632,CC1(O)CC1C1(C)CC1,1.3361,85.8,-0.2386,0.0771,0.3158,0.203519,39.086,-388.264564,-388.254542,-388.253598,-388.298906,9
63633,CC1(O)CC1C1(C)CO1,2.9229,78.53,-0.2475,0.0698,0.3173,0.179205,37.576,-424.191377,-424.181498,-424.180553,-424.225998,9
63634,CC1(O)CC1C1(O)CC1,1.1727,79.69,-0.2438,0.067,0.3109,0.179932,37.811,-424.192052,-424.182341,-424.181396,-424.226246,9
63635,CC1(C)CC1C1CCC1,0.1108,94.17,-0.251,0.084,0.335,0.22841,38.323,-352.343499,-352.333517,-352.332573,-352.378467,9
63636,CC1(C)CC1C1CCO1,1.6155,86.69,-0.2456,0.0779,0.3235,0.204855,36.43,-388.267066,-388.257361,-388.256417,-388.30181,9
63637,CC1(C)CC1C1COC1,2.0438,86.22,-0.2409,0.0781,0.319,0.204676,36.492,-388.261483,-388.251625,-388.250681,-388.296871,9
63638,CC1(CN1C2CCC2)C,1.0718,91.03,-0.2186,0.0807,0.2993,0.216312,37.593,-368.382057,-368.372199,-368.371255,-368.416892,9
63639,CC1(CN1C2COC2)C,2.7686,83.19,-0.2298,0.073,0.3027,0.192587,35.74,-404.298669,-404.288978,-404.288033,-404.333791,9
63640,CC1(C)NC1C1CCO1,2.2436,83.16,-0.2363,0.0703,0.3066,0.193763,35.45,-404.310079,-404.300617,-404.299673,-404.344509,9
63641,CC1(C)OC1C1CCC1,1.7633,86.97,-0.2525,0.0846,0.3372,0.204211,36.889,-388.274278,-388.264424,-388.263479,-388.309397,9
63642,CC1(C)OC1C1CCO1,1.6058,79.37,-0.2462,0.0743,0.3205,0.180708,34.91,-424.19606,-424.186553,-424.185608,-424.230756,9
63643,CC1(C)OC1C1COC1,2.2018,79.08,-0.2479,0.0788,0.3267,0.180383,35.074,-424.19158,-424.181827,-424.180882,-424.227301,9
63644,CC1(O)CC1C1CCC1,1.3247,86.98,-0.2443,0.0758,0.3201,0.204668,37.21,-388.268324,-388.258624,-388.25768,-388.303036,9
63645,CC1(O)CC1C1CCO1,1.1667,79.33,-0.2438,0.0775,0.3214,0.181186,35.286,-424.192292,-424.18291,-424.181966,-424.226683,9
63646,CC1(O)CC1C1COC1,3.0106,79.11,-0.2416,0.0697,0.3114,0.18094,35.367,-424.186081,-424.176512,-424.175568,-424.221195,9
63647,CC1(C)CC1CC1CC1,0.1545,93.76,-0.2519,0.0888,0.3407,0.227731,39.305,-352.339426,-352.329071,-352.328127,-352.375139,9
63648,CC1(C)CC1CC1CO1,1.7083,87.35,-0.2551,0.0864,0.3415,0.20394,37.49,-388.263206,-388.253153,-388.252209,-388.298638,9
63649,CC1(C)CC1CN1CC1,1.0068,90.98,-0.2289,0.0856,0.3145,0.216064,38.202,-368.37327,-368.363151,-368.362207,-368.408514,9
63650,CC1(C)CC1OC1CC1,0.9016,87.26,-0.2331,0.0867,0.3198,0.203298,37.959,-388.257321,-388.247257,-388.246313,-388.292641,9
63651,CC1(C)CN1CC1CN1,2.8571,86.69,-0.2303,0.0795,0.3098,0.204927,37.282,-384.417364,-384.407404,-384.40646,-384.452813,9
63652,CC1(C)CN1CC1CO1,2.0937,83.34,-0.2291,0.0806,0.3097,0.19181,36.737,-404.298657,-404.288688,-404.287744,-404.334029,9
63653,CC1(C)NC1CN1CC1,0.9299,87.6,-0.2279,0.0793,0.3071,0.204754,37.405,-384.41959,-384.409575,-384.408631,-384.454844,9
63654,CC1(C)OC1CC1CC1,1.6924,86.7,-0.2521,0.0931,0.3452,0.203507,37.877,-388.271114,-388.260905,-388.259961,-388.306861,9
63655,CC1(C)OC1CC1CO1,2.4001,80.19,-0.2585,0.0857,0.3441,0.179492,36.168,-424.194356,-424.18436,-424.183416,-424.23015,9
63656,CC1(C)OC1CN1CC1,1.7506,83.84,-0.2331,0.0907,0.3238,0.191863,36.775,-404.30462,-404.294667,-404.293723,-404.339871,9
63657,CC1(O)CC1CC1CC1,1.1911,86.41,-0.2439,0.0776,0.3215,0.204051,38.16,-388.264301,-388.254265,-388.253321,-388.299634,9
63658,CC1(O)CC1CC1CO1,2.8955,80.1,-0.2491,0.074,0.3231,0.18016,36.387,-424.187723,-424.177959,-424.177015,-424.222828,9
63659,CC1(O)CC1CN1CC1,2.2718,83.68,-0.2305,0.0757,0.3062,0.192343,37.06,-404.29782,-404.288011,-404.287067,-404.332753,9
63660,CC1(O)CC1OC1CC1,0.791,79.69,-0.2301,0.0781,0.3081,0.179615,36.802,-424.181129,-424.171418,-424.170474,-424.216002,9
63661,CC1(C)CC1CCC#C,0.8949,93.3,-0.2518,0.0592,0.311,0.202799,39.939,-351.121245,-351.110495,-351.10955,-351.157307,9
63662,CC1(C)CC1CCC#N,4.3138,88.16,-0.2735,0.0388,0.3124,0.192677,37.785,-367.230367,-367.220014,-367.21907,-367.266182,9
63663,CC1(C)CC1NCC#N,4.3803,85.01,-0.2331,0.0249,0.258,0.180991,37.313,-383.262465,-383.252193,-383.251249,-383.298211,9
63664,CC1(C)CC1OCC#C,1.1419,86.73,-0.2476,0.0342,0.2818,0.178459,38.379,-387.03389,-387.023416,-387.022472,-387.069651,9
63665,CC1(C)CC1OCC#N,3.1966,80.22,-0.2642,0.0118,0.276,0.168457,36.247,-403.140542,-403.130535,-403.129591,-403.175998,9
63666,CC1(CN1CCC#C)C,1.392,90.13,-0.2269,0.0582,0.2851,0.190842,39.105,-367.15817,-367.147581,-367.146637,-367.193992,9
63667,CC1(CN1CCC#N)C,4.3169,85.04,-0.2407,0.0375,0.2782,0.180639,36.988,-383.267049,-383.256837,-383.255893,-383.302711,9
63668,CC1(C)NC1CCC#N,5.2696,84.88,-0.2548,0.0406,0.2954,0.181394,36.929,-383.276125,-383.265917,-383.264973,-383.311933,9
63669,CC1(C)OC1CCC#C,1.88,86.13,-0.2577,0.057,0.3147,0.178524,38.519,-387.052398,-387.041778,-387.040834,-387.088595,9
63670,CC1(C)OC1CCC#N,4.4587,80.98,-0.2736,0.0365,0.3101,0.16841,36.349,-403.161053,-403.150849,-403.149905,-403.196982,9
63671,CC1(O)CC1CCC#C,1.6132,85.89,-0.2486,0.0581,0.3067,0.179011,38.84,-387.046095,-387.035624,-387.03468,-387.081901,9
63672,CC1(O)CC1CCC#N,4.5034,80.81,-0.261,0.0376,0.2985,0.168854,36.692,-403.155069,-403.14499,-403.144045,-403.190658,9
63673,CC1(O)CC1NCC#N,4.7704,77.78,-0.2356,0.0228,0.2584,0.157235,36.195,-419.186371,-419.17641,-419.175465,-419.221807,9
63674,CC1(O)CC1OCC#C,0.6275,77.09,-0.2393,0.0307,0.27,0.154909,37.204,-422.957513,-422.947435,-422.946491,-422.992738,9
63675,CC1(O)CC1OCC#N,3.0739,72.42,-0.2535,0.0091,0.2626,0.144699,35.125,-439.063999,-439.054333,-439.053389,-439.09883,9
63676,CC1(C)CC1CCC=O,2.9284,88.47,-0.2455,-0.0185,0.227,0.20271,38.701,-388.298652,-388.287911,-388.286967,-388.335386,9
63677,CC1(C)CC1CNC=O,3.8223,85.55,-0.2445,0.0353,0.2798,0.192833,37.769,-404.37138,-404.360968,-404.360023,-404.407868,9
63678,CC1(C)CC1COC=O,4.4417,81.16,-0.2722,0.0115,0.2837,0.18006,36.613,-424.242518,-424.232331,-424.231387,-424.2785,9
63679,CC1(C)CC1OCC=O,2.7645,80.46,-0.2479,-0.0286,0.2193,0.178202,37.305,-424.214376,-424.203866,-424.202921,-424.250995,9
63680,CC1(CN1CCC=O)C,2.8841,85.25,-0.2318,-0.0209,0.2109,0.190617,37.934,-404.334918,-404.324268,-404.323324,-404.371645,9
63681,CC1(C)NC1CNC=O,3.732,82.12,-0.2423,0.0362,0.2785,0.181664,36.803,-420.417834,-420.407599,-420.406655,-420.454297,9
63682,CC1(C)NC1COC=O,5.0874,77.56,-0.2576,0.0145,0.2721,0.16873,35.848,-440.288511,-440.278445,-440.277501,-440.324353,9
63683,CC1(C)OC1CCC=O,3.2512,81.37,-0.2496,-0.0209,0.2287,0.178525,37.244,-424.229812,-424.219224,-424.218279,-424.266621,9
63684,CC1(C)OC1CNC=O,2.9652,78.39,-0.2521,0.0301,0.2822,0.168583,36.294,-440.30257,-440.292312,-440.291368,-440.33913,9
63685,CC1(C)OC1COC=N,4.3524,78.56,-0.2559,0.026,0.2819,0.167919,36.301,-440.268704,-440.258446,-440.257502,-440.304792,9
63686,CC1(C)OC1COC=O,5.4419,73.8,-0.2705,0.0085,0.279,0.155632,35.324,-460.171909,-460.161813,-460.160869,-460.207947,9
63687,CC1(O)CC1CCC=O,2.6789,80.99,-0.2463,-0.0199,0.2265,0.178998,37.571,-424.223328,-424.212882,-424.211938,-424.259765,9
63688,CC1(O)CC1CNC=O,4.7719,78.38,-0.2459,0.0338,0.2797,0.16894,36.701,-440.295787,-440.285616,-440.284672,-440.332268,9
63689,CC1(O)CC1COC=N,3.6458,79.81,-0.2575,0.025,0.2825,0.16822,36.639,-440.262619,-440.25233,-440.251386,-440.299136,9
63690,CC1(O)CC1COC=O,2.6234,73.56,-0.2573,0.0039,0.2612,0.156353,35.394,-460.166668,-460.156799,-460.155855,-460.202443,9
63691,CC1(O)CC1OCC=O,3.2837,73.36,-0.2498,-0.0292,0.2206,0.154294,36.281,-460.138442,-460.128142,-460.127198,-460.174994,9
63692,CC1(C)CC2(C)CCC12,0.0756,92.38,-0.2542,0.0795,0.3337,0.228,38.593,-352.347472,-352.337757,-352.336813,-352.381515,9
63693,CC1(C)CC2(C)COC12,1.7232,85.24,-0.2373,0.0726,0.3099,0.204352,36.856,-388.27268,-388.263242,-388.262298,-388.30616,9
63694,CC1(C)CC2(C)OCC12,1.6574,85.18,-0.2358,0.0815,0.3173,0.204121,36.987,-388.274311,-388.264857,-388.263912,-388.30823,9
63695,CC1(C)CC2(O)CCC12,1.2125,85.31,-0.2427,0.0793,0.322,0.204434,37.533,-388.274344,-388.264904,-388.26396,-388.307703,9
63696,CC1(C)CC2(O)COC12,2.3278,77.95,-0.2399,0.0567,0.2966,0.180689,35.729,-424.197891,-424.188731,-424.187787,-424.231217,9
63697,CC1(C)OC2(C)CCC12,1.4502,85.29,-0.2332,0.0825,0.3157,0.203887,37.314,-388.282841,-388.273362,-388.272418,-388.316346,9
63698,CC1(C)OC2(C)COC12,1.3298,78.23,-0.2401,0.0654,0.3055,0.180035,35.656,-424.205311,-424.196042,-424.195098,-424.238588,9
63699,CC1(O)CC2(C)CCC12,1.2304,85.43,-0.2464,0.0745,0.3209,0.204143,37.602,-388.275965,-388.266478,-388.265533,-388.309627,9
63700,CC1(O)CC2(C)COC12,2.198,78.16,-0.2419,0.0692,0.311,0.180443,35.884,-424.199819,-424.190543,-424.189599,-424.233282,9
63701,CC1(O)CC2(C)OCC12,1.4957,78.2,-0.2376,0.071,0.3086,0.180334,35.934,-424.202102,-424.192867,-424.191923,-424.235877,9
63702,CC1(O)CC2(O)CCC12,2.0921,78.07,-0.2381,0.0672,0.3053,0.181006,36.116,-424.203613,-424.194625,-424.19368,-424.236558,9
63703,CC1(O)CC2(O)COC12,1.3474,70.9,-0.2375,0.0603,0.2978,0.15707,34.523,-460.126187,-460.117321,-460.116377,-460.159305,9
63704,CC1(C)CC2(CC12)C#C,0.9018,91.0,-0.2288,0.0424,0.2712,0.180469,36.817,-349.905923,-349.896645,-349.895701,-349.939146,9
63705,CC1(C)CC2(CC12)C#N,4.4943,84.94,-0.2671,0.0219,0.2889,0.170486,34.515,-366.013987,-366.005118,-366.004174,-366.047006,9
63706,CC1(C)CC2(CN12)C#C,1.6024,87.31,-0.2308,0.0236,0.2544,0.168659,36.009,-365.94446,-365.935313,-365.934368,-365.977573,9
63707,CC1(C)CC2(CN12)C#N,4.7659,81.31,-0.2573,0.0024,0.2597,0.158488,33.834,-382.05025,-382.04148,-382.040536,-382.083184,9
63708,CC1(C)CC2(NC12)C#C,1.2966,88.02,-0.222,0.0325,0.2545,0.169005,36.043,-365.945606,-365.93645,-365.935506,-365.978751,9
63709,CC1(C)CC2(NC12)C#N,3.6284,82.06,-0.2515,0.0111,0.2626,0.158853,33.838,-382.051347,-382.042577,-382.041633,-382.084311,9
63710,CC1(C)CC2(OC12)C#C,1.9079,83.71,-0.2424,0.0204,0.2628,0.15606,35.342,-385.827371,-385.818291,-385.817347,-385.860521,9
63711,CC1(C)CC2(OC12)C#N,4.5031,77.85,-0.2761,-0.0024,0.2738,0.145819,33.232,-401.931412,-401.922694,-401.92175,-401.964391,9
63712,CC1(C)NC2(CC12)C#N,4.0885,81.68,-0.2345,0.0096,0.2441,0.158722,34.032,-382.049175,-382.040397,-382.039453,-382.082122,9
63713,CC1(C)OC2(CC12)C#C,1.8384,83.84,-0.228,0.0215,0.2495,0.155892,35.542,-385.826854,-385.817743,-385.816799,-385.859993,9
63714,CC1(C)OC2(CC12)C#N,4.8165,77.89,-0.2572,-0.0007,0.2564,0.14567,33.393,-401.931752,-401.923009,-401.922065,-401.964728,9
63715,CC1(O)CC2(CC12)C#C,1.7091,84.02,-0.2299,0.0408,0.2707,0.156665,35.732,-385.832237,-385.823191,-385.822247,-385.865275,9
63716,CC1(O)CC2(CC12)C#N,5.1853,78.01,-0.2645,0.0201,0.2846,0.146636,33.445,-401.93993,-401.931285,-401.930341,-401.972786,9
63717,CC1(O)CC2(NC12)C#C,0.5546,80.91,-0.2248,0.031,0.2558,0.145183,34.987,-401.871759,-401.862815,-401.861871,-401.904748,9
63718,CC1(O)CC2(NC12)C#N,4.0445,75.02,-0.2547,0.0095,0.2643,0.134953,32.815,-417.97713,-417.968562,-417.967617,-418.009948,9
63719,CC1(O)CC2(OC12)C#C,1.9744,76.64,-0.2456,0.0191,0.2647,0.132195,34.3,-421.752845,-421.743961,-421.743016,-421.785861,9
63720,CC1(O)CC2(OC12)C#N,4.991,70.87,-0.2804,-0.0039,0.2764,0.121891,32.211,-437.856455,-437.847928,-437.846984,-437.889306,9
63721,CC1(C)CC2(CC12)C=O,3.2109,85.04,-0.2426,-0.0162,0.2265,0.180816,35.378,-387.088129,-387.07897,-387.078026,-387.121566,9
63722,CC1(C)CC2(CN12)C=O,2.9664,81.03,-0.2436,-0.0301,0.2136,0.168873,34.727,-403.12577,-403.116682,-403.115737,-403.159188,9
63723,CC1(C)CC2(NC12)C=O,2.8474,82.52,-0.2448,-0.0273,0.2175,0.169245,34.622,-403.126589,-403.117568,-403.116623,-403.159917,9
63724,CC1(C)CC2(OC12)C=O,2.7952,77.78,-0.258,-0.0377,0.2204,0.15632,34.06,-423.008393,-422.999385,-422.998441,-423.04179,9
63725,CC1(C)OC2(CC12)C=O,4.2378,78.04,-0.2441,-0.0253,0.2188,0.156214,34.159,-423.00674,-422.99775,-422.996806,-423.040092,9
63726,CC1(O)CC2(CC12)C=O,3.4392,78.07,-0.2426,-0.0169,0.2256,0.156929,34.345,-423.014392,-423.005438,-423.004494,-423.047677,9
63727,CC1(O)CC2(NC12)C=O,2.6363,75.45,-0.247,-0.0286,0.2184,0.14528,33.644,-439.052582,-439.04373,-439.042785,-439.085831,9
63728,CC1(O)CC2(OC12)C=O,2.9162,70.73,-0.2577,-0.0393,0.2184,0.132386,33.055,-458.933618,-458.924793,-458.923849,-458.966916,9
63729,CC1(CC2(C1=O)CC2)C,2.6916,84.63,-0.2289,-0.015,0.2139,0.180546,35.988,-387.099993,-387.090392,-387.089448,-387.134565,9
63730,CC1(C)CC2(CN2)C1=O,3.9606,80.95,-0.2288,-0.0254,0.2034,0.169246,35.102,-403.135299,-403.125898,-403.124953,-403.169465,9
63731,CC1(C)CC2(CO2)C1=O,3.2859,77.0,-0.2379,-0.0374,0.2005,0.156437,34.379,-423.016568,-423.007264,-423.00632,-423.05065,9
63732,CC1(C(=O)C2(N1)CC2)C,2.361,81.24,-0.2289,-0.0196,0.2094,0.16889,35.511,-403.140305,-403.130858,-403.129914,-403.174361,9
63733,CC1(C(=O)C2(O1)CC2)C,1.2419,77.82,-0.2429,-0.0255,0.2175,0.155895,34.855,-423.024192,-423.014817,-423.013873,-423.058143,9
63734,CC1(O)CC2(CC2)C1=O,1.9732,77.5,-0.2279,-0.0255,0.2023,0.156703,34.935,-423.024349,-423.014952,-423.014007,-423.05872,9
63735,CC1(O)CC2(CN2)C1=O,2.7614,73.97,-0.2282,-0.0364,0.1919,0.145375,34.032,-439.059374,-439.050156,-439.049212,-439.093723,9
63736,CC1(O)CC2(CO2)C1=O,2.0619,70.16,-0.2359,-0.0473,0.1885,0.13265,33.26,-458.940361,-458.931301,-458.930357,-458.974343,9
63737,CC1(CC2(CC2)C=C1)C,0.1087,92.78,-0.2193,0.0275,0.2469,0.205422,36.541,-351.164797,-351.155662,-351.154718,-351.19829,9
63738,CC1(C)CC2(CN2)C=C1,1.6758,88.72,-0.2249,0.0204,0.2454,0.194366,35.543,-367.206338,-367.197413,-367.196469,-367.239535,9
63739,CC1(C)CC2(CO2)C=C1,1.9537,85.19,-0.2403,0.0103,0.2506,0.181538,34.832,-387.090861,-387.081982,-387.081038,-387.124408,9
63740,CC1(C=CC2(O1)CC2)C,1.2038,86.46,-0.2088,0.0178,0.2266,0.180575,35.562,-387.092527,-387.0835,-387.082556,-387.125988,9
63741,CC1(O)CC2(CC2)C=C1,1.1507,86.06,-0.227,0.0176,0.2445,0.181633,35.508,-387.092306,-387.083327,-387.082383,-387.125853,9
63742,CC1(O)CC2(CN2)C=C1,1.3304,81.92,-0.2315,0.0097,0.2412,0.170433,34.58,-403.133598,-403.124794,-403.12385,-403.166855,9
63743,CC1(O)CC2(CO2)C=C1,2.0206,78.27,-0.2464,0.0005,0.2469,0.157707,33.789,-423.017699,-423.009018,-423.008074,-423.051094,9
63744,CC1(CC2(C1)CCC2)C,0.0261,92.98,-0.2613,0.0798,0.3411,0.22837,37.911,-352.347871,-352.338308,-352.337364,-352.38185,9
63745,CC1(CC2(O1)CCC2)C,1.3944,85.86,-0.2347,0.0763,0.311,0.204361,36.542,-388.28547,-388.276098,-388.275154,-388.319595,9
63746,CC1(CC2(C1)CCO2)C,1.5492,85.74,-0.2354,0.0753,0.3107,0.204427,36.371,-388.275948,-388.266515,-388.265571,-388.310192,9
63747,CC1(CC2(C1)COC2)C,2.0352,85.26,-0.2412,0.0603,0.3015,0.204568,36.095,-388.266742,-388.257308,-388.256364,-388.301175,9
63748,CC1(CC2(O1)COC2)C,2.6241,78.3,-0.2463,0.0591,0.3054,0.180466,34.791,-424.20192,-424.192708,-424.191764,-424.236172,9
63749,CC1(CC2(C1)CCC2)O,1.3226,85.82,-0.248,0.0746,0.3227,0.204735,36.811,-388.276404,-388.267109,-388.266165,-388.310054,9
63750,CC1(O)CC2(CCO2)C1,1.0653,78.86,-0.2362,0.0768,0.313,0.18086,35.26,-424.203723,-424.194607,-424.193663,-424.237439,9
63751,CC1(CC2(C1)COC2)O,2.2759,78.18,-0.2425,0.0592,0.3017,0.180877,35.019,-424.195052,-424.185869,-424.184924,-424.229208,9
63752,CC1(C)CC2=CCCC12,0.4825,92.55,-0.2196,0.0274,0.247,0.206301,35.316,-351.152418,-351.14366,-351.142716,-351.185134,9
63753,CC1(C)CC2=CCOC12,1.3393,85.27,-0.224,0.0108,0.2348,0.182165,33.816,-387.070426,-387.061824,-387.06088,-387.103039,9
63754,CC1(C)OC2=NCCC12,3.9051,79.84,-0.2412,0.0252,0.2664,0.171083,32.904,-403.144621,-403.136246,-403.135302,-403.177072,9
63755,CC1(O)CC2=CCCC12,1.499,85.11,-0.2222,0.0238,0.246,0.182603,34.212,-387.08053,-387.072025,-387.071081,-387.11303,9
63756,CC1(O)CC2=CCOC12,2.4232,77.73,-0.2281,0.0062,0.2344,0.158373,32.759,-422.997601,-422.989223,-422.988278,-423.030042,9
63757,CC1(C)CC2C(C#C)C12,0.8079,88.71,-0.2423,0.0488,0.2912,0.18089,36.231,-349.898857,-349.889753,-349.888809,-349.931828,9
63758,CC1(C)CC2C(C#C)N12,1.3801,85.54,-0.2275,0.0291,0.2566,0.168877,35.587,-365.93695,-365.927901,-365.926957,-365.969906,9
63759,CC1(C)CC2C(C#N)C12,4.1801,83.02,-0.2822,0.0303,0.3125,0.170754,34.06,-366.007774,-365.999044,-365.9981,-366.040584,9
63760,CC1(C)CC2C(C#N)N12,3.252,79.86,-0.2525,0.0086,0.2611,0.15864,33.477,-382.043935,-382.035255,-382.034311,-382.076714,9
63761,CC1(C)CN2C(C#C)C12,1.5086,85.09,-0.2294,0.0296,0.259,0.169168,35.373,-365.935168,-365.926165,-365.92522,-365.968085,9
63762,CC1(C)CN2C(C#N)C12,3.4033,79.44,-0.2545,0.0081,0.2627,0.158895,33.293,-382.041663,-382.03301,-382.032066,-382.074431,9
63763,CC1(C)OC2C(C#C)C12,1.7797,81.96,-0.2306,0.0459,0.2765,0.156337,34.996,-385.820052,-385.81106,-385.810116,-385.853083,9
63764,CC1(C)OC2C(C#N)C12,4.823,76.36,-0.2565,0.0261,0.2826,0.146117,32.862,-401.928321,-401.919695,-401.918751,-401.961192,9
63765,CC1(O)CC2C(C#C)C12,0.8744,81.4,-0.2473,0.046,0.2933,0.156968,35.23,-385.826281,-385.817368,-385.816424,-385.859127,9
63766,CC1(O)CC2C(C#N)C12,3.0911,75.81,-0.2657,0.0269,0.2926,0.146838,33.046,-401.934848,-401.926316,-401.925372,-401.967521,9
63767,CC1(O)CN2C(C#C)C12,2.3896,77.84,-0.2298,0.0257,0.2556,0.145207,34.38,-401.861089,-401.852283,-401.851339,-401.893852,9
63768,CC1(O)CN2C(C#N)C12,2.5554,72.31,-0.2529,0.0042,0.257,0.13496,32.275,-417.967231,-417.958794,-417.957849,-417.999815,9
63769,CC1(C)CC2C(C=O)C12,3.4597,84.07,-0.2373,-0.02,0.2173,0.181123,35.055,-387.074575,-387.065488,-387.064544,-387.108092,9
63770,CC1(C)CC2C(C=O)N12,3.4739,81.26,-0.2456,-0.0348,0.2108,0.169144,34.377,-403.111296,-403.102288,-403.101344,-403.144787,9
63771,CC1(C)CC2C1N2C=O,3.7137,82.21,-0.2398,0.0043,0.244,0.169182,34.298,-403.131814,-403.122771,-403.121827,-403.165293,9
63772,CC1(C)CN2C(C=O)C12,2.251,80.27,-0.2406,-0.0381,0.2025,0.169317,34.193,-403.109987,-403.10093,-403.099985,-403.143485,9
63773,CC1(C)OC2C(C=O)C12,3.5647,77.03,-0.2333,-0.0226,0.2108,0.156682,33.736,-422.998388,-422.989473,-422.988529,-423.031839,9
63774,CC1(O)CC2C(C=O)C12,3.2035,76.83,-0.2407,-0.0238,0.2169,0.157356,33.969,-423.001187,-422.992345,-422.991401,-423.034492,9
63775,CC1(O)CC2C1N2C=O,4.101,72.55,-0.244,0.0128,0.2567,0.145975,32.761,-439.062482,-439.053867,-439.052923,-439.095406,9
63776,CC1(O)CN2C(C=O)C12,1.4783,73.11,-0.2399,-0.0425,0.1975,0.145373,33.199,-439.035998,-439.027132,-439.026188,-439.069389,9
63777,CC1(C)CC2C1CC2=O,3.0158,82.59,-0.236,-0.0167,0.2193,0.181225,34.59,-387.093093,-387.084242,-387.083298,-387.126719,9
63778,CC1(C)CC2C1NC2=O,3.8022,79.05,-0.2419,0.0305,0.2724,0.170806,33.703,-403.1663,-403.157675,-403.156731,-403.199213,9
63779,CC1(C)CC2C1OC2=N,2.81,80.21,-0.2573,0.0271,0.2844,0.170571,33.409,-403.143715,-403.135144,-403.134199,-403.176605,9
63780,CC1(C)CC2C1OC2=O,4.2052,74.9,-0.2706,0.0092,0.2798,0.158633,32.351,-423.048331,-423.039933,-423.038988,-423.081099,9
63781,CC1(C)CC2C(=O)CN12,2.3379,79.08,-0.2273,-0.027,0.2003,0.169359,33.813,-403.127948,-403.119243,-403.118298,-403.161384,9
63782,CC1(C)CN2C1CC2=O,3.8175,78.94,-0.2371,0.0008,0.2378,0.170513,33.28,-403.148063,-403.139503,-403.138558,-403.180967,9
63783,CC1(C)NC2C1OC2=N,3.5713,76.93,-0.2353,0.02,0.2552,0.158916,32.969,-419.181102,-419.172635,-419.171691,-419.213785,9
63784,CC1(C)NC2C1OC2=O,5.0078,71.52,-0.2394,0.0027,0.242,0.146935,31.944,-439.085192,-439.076884,-439.075939,-439.117784,9
63785,CC1(C)OC2C1CC2=O,3.7864,75.66,-0.2315,-0.0319,0.1996,0.157087,33.22,-423.01706,-423.008414,-423.00747,-423.050219,9
63786,CC1(C)OC2C1NC2=N,4.1157,77.49,-0.2327,0.0207,0.2533,0.15857,33.351,-419.183046,-419.174467,-419.173523,-419.215819,9
63787,CC1(C)OC2C1NC2=O,4.516,72.2,-0.2377,0.0115,0.2492,0.146561,32.319,-439.088658,-439.080238,-439.079294,-439.121348,9
63788,CC1(C)OC2C1OC2=N,3.2165,73.4,-0.2582,0.0063,0.2646,0.146313,32.02,-439.065641,-439.057285,-439.056341,-439.098315,9
63789,CC1(C)OC2C1OC2=O,4.224,68.07,-0.2595,-0.0116,0.2478,0.134332,30.992,-458.968789,-458.960592,-458.959648,-459.001369,9
63790,CC1(O)CC2C1CC2=O,2.7128,75.44,-0.2383,-0.0198,0.2185,0.157507,33.467,-423.02041,-423.011827,-423.010883,-423.05379,9
63791,CC1(O)CC2C1NC2=O,3.4803,71.85,-0.2452,0.0272,0.2724,0.14689,32.702,-439.093121,-439.084682,-439.083738,-439.125959,9
63792,CC1(O)CC2C1OC2=N,2.6364,72.94,-0.2614,0.0233,0.2847,0.146681,32.392,-439.069977,-439.061606,-439.060661,-439.102757,9
63793,CC1(O)CC2C1OC2=O,3.9841,67.76,-0.2724,0.0053,0.2777,0.134719,31.341,-458.974426,-458.966225,-458.965281,-459.00709,9
63794,CC1(O)CN2C1CC2=O,3.6031,71.9,-0.2391,-0.0014,0.2377,0.146613,32.259,-439.074971,-439.066634,-439.06569,-439.107682,9
63795,CC1(C)CC2C3CC1C23,0.2157,87.31,-0.2485,0.0833,0.3318,0.207536,33.831,-351.146423,-351.138398,-351.137453,-351.178091,9
63796,CC1(C)CC2C3CC1N23,1.6072,83.51,-0.2286,0.0791,0.3078,0.196024,32.949,-367.192487,-367.184536,-367.183591,-367.22416,9
63797,CC1(C)CC2C3OC1C23,1.6351,79.92,-0.224,0.0836,0.3077,0.18339,32.357,-387.065148,-387.057358,-387.056414,-387.0967,9
63798,CC1(C)CN2C3CC1C23,1.4706,83.71,-0.2322,0.0811,0.3133,0.195759,32.931,-367.1846,-367.176697,-367.175753,-367.216202,9
63799,CC1(C)OC2C3CC1C23,1.4419,80.42,-0.2228,0.0832,0.3059,0.183163,32.556,-387.070773,-387.062901,-387.061956,-387.102411,9
63800,CC1(C)OC2C3OC1C23,1.987,73.15,-0.2158,0.0727,0.2885,0.158764,31.136,-422.985071,-422.977433,-422.976489,-423.016557,9
63801,CC1(O)CC2C3C1CN23,2.5576,76.43,-0.2238,0.0672,0.2909,0.172118,31.899,-403.112153,-403.104431,-403.103487,-403.143676,9
63802,CC1(O)CC2C3CC1C23,1.1155,80.4,-0.2507,0.0737,0.3244,0.18369,32.785,-387.075158,-387.067319,-387.066374,-387.106715,9
63803,CC1(O)CC2C3CC1N23,2.9243,76.64,-0.2276,0.0672,0.2948,0.172037,31.942,-403.118491,-403.110708,-403.109764,-403.150095,9
63804,CC1(O)CC2C3OC1C23,1.5601,73.05,-0.2277,0.0728,0.3005,0.159396,31.399,-422.993021,-422.985351,-422.984407,-423.02456,9
63805,CC1(O)CN2C3CC1C23,1.7869,76.83,-0.2329,0.0687,0.3016,0.171955,31.847,-403.113185,-403.105489,-403.104545,-403.144647,9
63806,CC1(C)CC2C3CC2C13,0.1106,88.93,-0.286,0.0868,0.3728,0.207381,33.356,-351.131099,-351.123116,-351.122172,-351.162881,9
63807,CC1(C)CC2C3OC2C13,2.1518,80.81,-0.2252,0.0686,0.2939,0.182791,32.331,-387.04046,-387.032586,-387.031642,-387.072279,9
63808,CC1(C)OC2C3CC2C13,1.3126,81.67,-0.2333,0.0903,0.3236,0.183072,32.156,-387.059424,-387.051619,-387.050675,-387.091072,9
63809,CC1(C)OC2C3OC2C13,1.7335,73.75,-0.234,0.0645,0.2985,0.158283,31.167,-422.966494,-422.958791,-422.957847,-422.998174,9
63810,CC1(O)CC2C3CC2C13,1.3533,81.96,-0.2564,0.0764,0.3328,0.18361,32.282,-387.059384,-387.051612,-387.050667,-387.09105,9
63811,CC1(O)CC2C3OC2C13,3.0869,73.96,-0.2271,0.0641,0.2912,0.159144,31.172,-422.968258,-422.960642,-422.959698,-422.999894,9
63812,CC1(C)CC2C3CC3C12,0.2535,88.21,-0.2295,0.0816,0.3111,0.206141,34.842,-351.106117,-351.097713,-351.096769,-351.138245,9
63813,CC1(C)CC2C3CN3C12,1.6199,84.64,-0.2193,0.0755,0.2947,0.19457,33.986,-367.141993,-367.133685,-367.13274,-367.174105,9
63814,CC1(C)CC2C3OC3C12,1.6362,81.03,-0.2489,0.0715,0.3204,0.181959,33.216,-387.03408,-387.025954,-387.02501,-387.066009,9
63815,CC1(C)OC2C3CC3C12,1.645,81.14,-0.2402,0.074,0.3142,0.18211,33.394,-387.037703,-387.029496,-387.028552,-387.069757,9
63816,CC1(C)OC2C3CN3C12,0.7132,77.64,-0.2277,0.0584,0.2861,0.17038,32.59,-403.072102,-403.063965,-403.06302,-403.1042,9
63817,CC1(C)OC2C3NC3C12,2.8438,78.18,-0.2268,0.0688,0.2957,0.170464,32.595,-403.074301,-403.066268,-403.065324,-403.10617,9
63818,CC1(C)OC2C3OC3C12,2.6478,74.08,-0.2445,0.0565,0.3009,0.157699,31.822,-422.959277,-422.951334,-422.95039,-422.991121,9
63819,CC1(O)CC2C1C1CN21,2.6272,77.53,-0.2178,0.0639,0.2817,0.170876,32.79,-403.073822,-403.065843,-403.064898,-403.105574,9
63820,CC1(O)CC2C3CC3C12,1.1253,81.04,-0.2331,0.0772,0.3103,0.182389,33.769,-387.034064,-387.02591,-387.024966,-387.065975,9
63821,CC1(O)CC2C3CN3C12,2.5966,77.54,-0.2222,0.0703,0.2925,0.170685,32.967,-403.069254,-403.061165,-403.060221,-403.101178,9
63822,CC1(O)CC2C3NC3C12,1.3818,77.9,-0.2241,0.0749,0.299,0.170898,32.965,-403.076787,-403.068779,-403.067834,-403.108597,9
63823,CC1(O)CC2C3OC3C12,0.658,73.84,-0.2484,0.0707,0.3191,0.15811,32.202,-422.961959,-422.954037,-422.953093,-422.993755,9
63824,CC1(O)CN2C3CC3C12,2.2525,77.75,-0.2125,0.0667,0.2792,0.170719,32.822,-403.069912,-403.061861,-403.060917,-403.101791,9
63825,CC1(C)CC2C=CCC12,0.1112,89.73,-0.2312,0.0278,0.259,0.206793,34.728,-351.167164,-351.158627,-351.157683,-351.199778,9
63826,CC1(C)CC2N=COC12,1.7162,77.76,-0.2413,0.0199,0.2612,0.171702,32.078,-403.161981,-403.153762,-403.152818,-403.194756,9
63827,CC1(C)OC2C=CCC12,1.7546,82.32,-0.2364,0.0138,0.2501,0.182772,33.326,-387.097918,-387.089569,-387.088624,-387.130369,9
63828,CC1(O)CC2C=CCC12,1.2041,82.69,-0.234,0.0252,0.2592,0.183087,33.645,-387.096011,-387.087729,-387.086785,-387.128343,9
63829,CC1(O)CC2N=COC12,1.7468,70.67,-0.2454,0.0168,0.2622,0.147885,31.026,-439.089026,-439.081034,-439.08009,-439.121608,9
63830,CC1(C)CC2CC(=O)C12,2.8029,82.55,-0.2354,-0.0197,0.2157,0.181116,34.604,-387.093787,-387.084904,-387.08396,-387.127322,9
63831,CC1(C)CC2CC(=O)N12,3.5327,79.23,-0.2347,-0.0005,0.2342,0.170132,33.561,-403.152657,-403.144048,-403.143103,-403.18547,9
63832,CC1(C)CC2NC(=O)C12,3.6129,78.98,-0.2418,0.0279,0.2697,0.170767,33.694,-403.165572,-403.156939,-403.155995,-403.198479,9
63833,CC1(C)CC2OC(=N)C12,2.6996,79.89,-0.2572,0.0256,0.2828,0.170533,33.388,-403.142957,-403.134411,-403.133467,-403.175826,9
63834,CC1(C)CC2OC(=O)C12,4.1889,74.67,-0.2689,0.0083,0.2772,0.158575,32.336,-423.047577,-423.039197,-423.038253,-423.080349,9
63835,CC1(C)CN2CC(=O)C12,2.0559,78.96,-0.2312,-0.0302,0.201,0.169515,33.638,-403.125899,-403.117141,-403.116197,-403.159253,9
63836,CC1(C)OC2CC(=O)C12,1.9666,75.62,-0.2451,-0.0284,0.2167,0.156911,33.267,-423.022961,-423.014298,-423.013354,-423.056036,9
63837,CC1(O)CC2CC(=O)C12,3.083,75.33,-0.2396,-0.0231,0.2165,0.157103,33.652,-423.020581,-423.011845,-423.010901,-423.054212,9
63838,CC1(O)CC2NC(=O)C12,3.973,71.83,-0.2461,0.0249,0.271,0.146871,32.684,-439.092335,-439.083898,-439.082954,-439.12515,9
63839,CC1(O)CC2OC(=N)C12,1.5146,72.84,-0.2565,0.0218,0.2783,0.146815,32.249,-439.070712,-439.062429,-439.061485,-439.103419,9
63840,CC1(O)CC2OC(=O)C12,4.1326,67.59,-0.2704,0.0051,0.2755,0.134634,31.334,-458.974077,-458.965884,-458.96494,-459.006769,9
63841,CC1(O)CN2CC(=O)C12,2.9633,71.82,-0.2313,-0.0334,0.1979,0.145438,32.705,-439.051407,-439.042796,-439.041852,-439.084792,9
63842,CC1(C)CC2CC(C1)O2,1.6005,83.93,-0.2354,0.0797,0.3151,0.207349,34.35,-388.290587,-388.282233,-388.281289,-388.322969,9
63843,CC1(C)CC2CC(C2)C1,0.0497,91.16,-0.2707,0.0762,0.3468,0.23189,35.474,-352.363117,-352.3546,-352.353656,-352.396111,9
63844,CC1(C)CC2CC(C2)O1,1.235,84.63,-0.2324,0.079,0.3114,0.206854,34.656,-388.289517,-388.281061,-388.280117,-388.322313,9
63845,CC1(C)CN2CC(C2)O1,0.2142,81.15,-0.2094,0.076,0.2854,0.195144,33.862,-404.315588,-404.307272,-404.306328,-404.348027,9
63846,CC1(C)OC2CC(C2)O1,1.0307,77.91,-0.2318,0.088,0.3197,0.181885,33.749,-424.21625,-424.207823,-424.206879,-424.249157,9
63847,CC1(O)CC2CC(C1)O2,2.6232,77.0,-0.2377,0.0739,0.3115,0.183555,33.301,-424.219147,-424.211036,-424.210092,-424.251192,9
63848,CC1(O)CC2CC(C2)C1,1.2696,84.41,-0.2537,0.0688,0.3226,0.20783,34.568,-388.296572,-388.288351,-388.287407,-388.328505,9
63849,CC1(C)CC2CC12C#C,0.7081,89.89,-0.2291,0.0403,0.2695,0.180559,36.784,-349.905902,-349.896638,-349.895694,-349.938999,9
63850,CC1(C)CC2CC12C#N,4.2427,83.98,-0.2667,0.02,0.2867,0.170502,34.531,-366.01415,-366.005266,-366.004322,-366.047104,9
63851,CC1(C)CC2NC12C#C,1.2653,86.84,-0.2221,0.0312,0.2533,0.169078,36.018,-365.945878,-365.936724,-365.93578,-365.97894,9
63852,CC1(C)CC2NC12C#N,3.3833,81.06,-0.2512,0.0102,0.2614,0.158853,33.853,-382.051751,-382.04296,-382.042016,-382.084672,9
63853,CC1(C)CC2OC12C#C,1.864,82.55,-0.2425,0.02,0.2626,0.156162,35.298,-385.827799,-385.818728,-385.817784,-385.860853,9
63854,CC1(C)CC2OC12C#N,4.2548,76.87,-0.276,-0.0023,0.2736,0.14589,33.206,-401.931979,-401.923254,-401.92231,-401.964898,9
63855,CC1(C)CN2CC12C#C,1.7377,86.04,-0.2305,0.02,0.2505,0.168904,35.821,-365.941103,-365.931966,-365.931022,-365.974157,9
63856,CC1(C)CN2CC12C#N,4.5505,80.17,-0.2574,-0.0011,0.2563,0.158633,33.716,-382.046893,-382.038101,-382.037157,-382.07982,9
63857,CC1(C)NC2CC12C#N,3.3984,80.74,-0.2344,0.017,0.2515,0.158858,34.034,-382.051185,-382.0424,-382.041455,-382.084055,9
63858,CC1(C)OC2CC12C#C,0.8656,82.53,-0.2304,0.0336,0.264,0.156081,35.527,-385.827696,-385.818587,-385.817643,-385.860748,9
63859,CC1(C)OC2CC12C#N,2.8778,76.93,-0.2586,0.0119,0.2706,0.145904,33.324,-401.934535,-401.925808,-401.924864,-401.96742,9
63860,CC1(N)CC2NC12C#N,4.3667,77.81,-0.248,0.0115,0.2595,0.147849,33.52,-398.095233,-398.086541,-398.085597,-398.128056,9
63861,CC1(N)CC2OC12C#N,5.1934,73.66,-0.2537,-0.0021,0.2516,0.134823,32.915,-417.975088,-417.966442,-417.965498,-418.007935,9
63862,CC1(N)CN2CC12C#N,5.1342,76.93,-0.2444,0.0,0.2444,0.147619,33.38,-398.090563,-398.081881,-398.080937,-398.12338,9
63863,CC1(O)CC2CC12C#C,1.9158,83.2,-0.2273,0.0427,0.27,0.156646,35.743,-385.831085,-385.822005,-385.821061,-385.86408,9
63864,CC1(O)CC2CC12C#N,3.8676,77.18,-0.2704,0.0142,0.2846,0.146668,33.399,-401.942152,-401.933487,-401.932543,-401.974995,9
63865,CC1(O)CC2NC12C#C,1.2583,79.96,-0.2261,0.0252,0.2512,0.145317,34.899,-401.873696,-401.864736,-401.863792,-401.906685,9
63866,CC1(O)CC2NC12C#N,2.7207,74.23,-0.254,0.0058,0.2598,0.135179,32.653,-417.978942,-417.970409,-417.969464,-418.011704,9
63867,CC1(O)CC2OC12C#C,1.063,75.67,-0.2442,0.0154,0.2596,0.132439,34.159,-421.755023,-421.746154,-421.74521,-421.788004,9
63868,CC1(O)CC2OC12C#N,3.4023,70.07,-0.2733,-0.0053,0.268,0.122193,32.019,-437.858586,-437.850114,-437.84917,-437.89135,9
63869,CC1(O)CN2CC12C#C,2.8298,79.46,-0.2286,0.0221,0.2506,0.144953,34.8,-401.86511,-401.856155,-401.85521,-401.898042,9
63870,CC1(O)CN2CC12C#N,4.5603,73.47,-0.2616,-0.0052,0.2563,0.134854,32.549,-417.973513,-417.964976,-417.964032,-418.006262,9
63871,CC1(C)CC2CC12C=O,3.0458,83.79,-0.2407,-0.0224,0.2183,0.180977,35.363,-387.084445,-387.075296,-387.074352,-387.117728,9
63872,CC1(C)CC2NC12C=O,2.6869,80.98,-0.2384,-0.034,0.2044,0.16962,34.51,-403.126175,-403.117204,-403.11626,-403.159228,9
63873,CC1(C)CC2OC12C=O,2.5534,76.68,-0.256,-0.039,0.217,0.156472,34.01,-423.007438,-422.998474,-422.99753,-423.040646,9
63874,CC1(C)CN2CC12C=O,2.6526,79.82,-0.245,-0.0301,0.2149,0.169249,34.503,-403.12051,-403.111507,-403.110563,-403.153653,9
63875,CC1(C)OC2CC12C=O,2.1168,76.85,-0.2455,-0.0294,0.216,0.156386,34.156,-423.006607,-422.997629,-422.996685,-423.039776,9
63876,CC1(O)CC2CC12C=O,4.1632,76.87,-0.2361,-0.0191,0.2171,0.157004,34.393,-423.0127,-423.003689,-423.002745,-423.045934,9
63877,CC1(O)CC2NC12C=O,3.3585,73.95,-0.2399,-0.0314,0.2085,0.145685,33.543,-439.053689,-439.044845,-439.0439,-439.08673,9
63878,CC1(O)CC2OC12C=O,4.6295,69.74,-0.2489,-0.0379,0.211,0.132394,33.057,-458.928843,-458.919939,-458.918995,-458.962201,9
63879,CC1(O)CN2CC12C=O,5.0271,73.04,-0.2416,-0.0354,0.2062,0.145088,33.606,-439.043931,-439.034984,-439.03404,-439.077203,9
63880,CC1(C)CC2CC1C2=O,2.9004,81.73,-0.2316,-0.0005,0.2311,0.183,33.608,-387.105188,-387.096853,-387.095909,-387.137419,9
63881,CC1(C)CC2NC1C2=O,3.4917,78.03,-0.2408,-0.0088,0.232,0.171327,32.996,-403.141147,-403.132889,-403.131945,-403.173346,9
63882,CC1(C)CC2OC1C2=O,2.6348,74.58,-0.2488,-0.0138,0.235,0.158558,32.353,-423.023131,-423.014903,-423.013959,-423.055424,9
63883,CC1(C)OC2CC1C2=O,2.6372,75.09,-0.2258,-0.0166,0.2092,0.158081,32.667,-423.023137,-423.014841,-423.013897,-423.055455,9
63884,CC1(O)CC2CC1C2=O,2.8691,74.82,-0.2371,-0.0037,0.2334,0.159139,32.545,-423.034967,-423.026827,-423.025883,-423.067099,9
63885,CC1(O)CC2NC1C2=O,3.8254,71.07,-0.2465,-0.013,0.2334,0.147536,31.885,-439.071249,-439.063172,-439.062228,-439.103396,9
63886,CC1(O)CC2OC1C2=O,3.3076,67.67,-0.2542,-0.0173,0.2369,0.134483,31.405,-458.947642,-458.939553,-458.938609,-458.979885,9
63887,CC1(C)CC2CC1C=C2,0.1516,88.4,-0.2305,0.0225,0.253,0.208108,33.962,-351.172726,-351.164742,-351.163798,-351.204282,9
63888,CC1(C)CC2OC1C=C2,1.5674,80.87,-0.2429,0.0111,0.254,0.183914,32.58,-387.096126,-387.088318,-387.087374,-387.127627,9
63889,CC1(C)OC2CC1C=C2,1.3237,81.51,-0.233,0.0098,0.2428,0.183601,32.822,-387.097527,-387.089663,-387.088718,-387.129071,9
63890,CC1(C)OC2OC1C=C2,1.6304,73.9,-0.2414,-0.0008,0.2406,0.159381,31.39,-423.024522,-423.016876,-423.015932,-423.055922,9
63891,CC1(O)CC2CC1C=C2,1.399,81.31,-0.2331,0.0191,0.2522,0.184294,32.901,-387.103265,-387.095484,-387.09454,-387.134682,9
63892,CC1(O)CC2OC1C=C2,2.8476,73.75,-0.2455,0.0074,0.2529,0.159774,31.681,-423.021856,-423.014159,-423.013215,-423.053341,9
63893,CC1(C)CC2CC2C1=O,2.9365,81.65,-0.2323,-0.0097,0.2226,0.18263,34.384,-387.121027,-387.112266,-387.111322,-387.153974,9
63894,CC1(C)CC2CN2C1=O,3.6308,77.98,-0.2429,-0.0049,0.238,0.170934,33.364,-403.166535,-403.157899,-403.156955,-403.199533,9
63895,CC1(C)CC2NC2C1=O,3.2432,78.31,-0.2291,-0.0178,0.2113,0.171193,33.608,-403.160502,-403.151903,-403.150959,-403.193215,9
63896,CC1(C)CC2OC2C1=O,2.8199,74.38,-0.2392,-0.0308,0.2084,0.158384,32.832,-423.043072,-423.034564,-423.03362,-423.075762,9
63897,CC1(C)CN2CC2C1=O,2.1245,78.3,-0.2381,-0.0226,0.2154,0.170805,33.493,-403.15403,-403.145392,-403.144448,-403.186889,9
63898,CC1(C)OC2CC2C1=O,1.91,75.19,-0.2394,-0.021,0.2185,0.157622,33.347,-423.042789,-423.034096,-423.033152,-423.075882,9
63899,CC1(O)CC2CC2C1=O,2.9026,74.81,-0.2432,-0.0229,0.2203,0.159239,32.924,-423.049825,-423.041497,-423.040553,-423.082286,9
63900,CC1(O)CC2CN2C1=O,2.8899,71.33,-0.2414,-0.0163,0.2251,0.147249,32.163,-439.092044,-439.08368,-439.082736,-439.124892,9
63901,CC1(O)CC2NC2C1=O,3.2479,71.37,-0.2406,-0.0307,0.2099,0.147668,32.213,-439.089153,-439.080948,-439.080004,-439.121473,9
63902,CC1(O)CC2OC2C1=O,1.8892,67.45,-0.2495,-0.0438,0.2057,0.134837,31.452,-458.971026,-458.962906,-458.961961,-459.003329,9
63903,CC1(O)CN2CC2C1=O,2.2666,71.6,-0.2483,-0.0363,0.2119,0.147184,32.163,-439.081175,-439.072893,-439.071948,-439.113722,9
63904,CC1(C)CC2CC2C=C1,0.263,90.79,-0.228,0.0242,0.2521,0.206878,35.52,-351.164713,-351.15601,-351.155066,-351.197291,9
63905,CC1(C)CC2NC2C=C1,1.4919,87.2,-0.2331,0.0161,0.2492,0.195503,34.697,-367.205216,-367.196645,-367.195701,-367.237749,9
63906,CC1(C)CC2OC2C=C1,2.053,82.89,-0.2443,0.0032,0.2475,0.182721,33.958,-387.088748,-387.080249,-387.079304,-387.121358,9
63907,CC1(C)CN2CC2C=C1,1.1437,87.64,-0.2146,0.0163,0.2308,0.194937,34.656,-367.198799,-367.190197,-367.189253,-367.2313,9
63908,CC1(C)OC2CC2C=C1,1.1196,84.26,-0.2305,0.0163,0.2468,0.182085,34.421,-387.087794,-387.079223,-387.078279,-387.120334,9
63909,CC1(O)CC2CC2C=C1,1.5607,83.43,-0.2375,0.0108,0.2484,0.183106,34.53,-387.093494,-387.084905,-387.083961,-387.126146,9
63910,CC1(O)CC2NC2C=C1,1.1645,80.21,-0.2383,0.0015,0.2398,0.171543,33.786,-403.13309,-403.124593,-403.123649,-403.165704,9
63911,CC1(O)CC2OC2C=C1,2.185,76.01,-0.2487,-0.0109,0.2378,0.158793,33.009,-423.016206,-423.007811,-423.006867,-423.048848,9
63912,CC1(O)CN2CC2C=C1,1.3515,80.58,-0.2224,0.0033,0.2258,0.171496,33.542,-403.128099,-403.11979,-403.118846,-403.160271,9
63913,CC1(C)CC2CC3C1N23,1.6441,83.67,-0.2289,0.0828,0.3117,0.196061,32.92,-367.190911,-367.182932,-367.181988,-367.222689,9
63914,CC1(C)CC2CC3C2C13,0.2598,87.6,-0.2476,0.0875,0.335,0.207564,33.781,-351.144986,-351.136947,-351.136002,-351.176728,9
63915,CC1(C)CC2CN3C2C13,1.7848,83.84,-0.2221,0.0805,0.3026,0.19584,32.992,-367.181061,-367.173099,-367.172155,-367.212773,9
63916,CC1(C)CC2OC3C2C13,1.629,80.15,-0.2226,0.0859,0.3086,0.183209,32.379,-387.064063,-387.056263,-387.055319,-387.095659,9
63917,CC1(C)OC2CC3C2C13,1.4595,80.83,-0.2338,0.0872,0.321,0.183071,32.602,-387.073368,-387.065453,-387.064509,-387.105094,9
63918,CC1(C)OC2CN3C2C13,0.8003,77.06,-0.229,0.078,0.3071,0.171318,31.806,-403.107356,-403.099527,-403.098583,-403.139044,9
63919,CC1(O)CC2CC3C1N23,2.8884,76.66,-0.2324,0.0733,0.3057,0.172117,31.91,-403.118132,-403.110355,-403.109411,-403.149752,9
63920,CC1(O)CC2CC3C2C13,1.1386,80.51,-0.2501,0.0809,0.3309,0.183663,32.78,-387.073333,-387.065469,-387.064525,-387.104988,9
63921,CC1(O)CC2CN3C2C13,2.456,76.86,-0.2265,0.0735,0.3,0.171819,32.037,-403.108662,-403.10084,-403.099896,-403.140328,9
63922,CC1(O)CC2OC3C2C13,0.7639,73.1,-0.2294,0.0788,0.3083,0.159376,31.349,-422.991958,-422.984333,-422.983389,-423.023483,9
63923,CC1(C)CC2CC=CC12,0.1193,90.46,-0.2319,0.0267,0.2587,0.206542,34.868,-351.1693,-351.160678,-351.159734,-351.201977,9
63924,CC1(C)CC2OC=NC12,1.5167,78.05,-0.2418,0.0187,0.2606,0.171551,32.173,-403.162174,-403.153961,-403.153017,-403.194713,9
63925,CC1(C)OC2CC=CC12,1.4309,83.35,-0.24,0.019,0.259,0.182607,33.378,-387.100781,-387.092404,-387.09146,-387.133238,9
63926,CC1(O)CC2CC=CC12,1.2871,83.2,-0.2349,0.0246,0.2595,0.182791,33.799,-387.09725,-387.088839,-387.087895,-387.129856,9
63927,CC1(O)CC2OC=NC12,2.1124,70.97,-0.2453,0.0164,0.2617,0.147835,31.065,-439.089485,-439.081527,-439.080583,-439.121851,9
63928,CC1(O)CN2CC=CC12,2.2684,79.92,-0.2076,0.0181,0.2257,0.171055,32.84,-403.131428,-403.123127,-403.122183,-403.164049,9
63929,CC1(C)CC2CCC12C,0.1264,91.88,-0.254,0.0778,0.3318,0.228326,38.498,-352.344501,-352.334926,-352.333982,-352.377931,9
63930,CC1(C)CC2CCC12O,1.2323,84.81,-0.2356,0.0711,0.3066,0.204659,37.376,-388.273843,-388.264464,-388.26352,-388.307336,9
63931,CC1(C)CC2COC12C,1.5555,84.84,-0.2366,0.0775,0.3141,0.204469,36.875,-388.274367,-388.265021,-388.264077,-388.307635,9
63932,CC1(C)CC2OCC12C,1.8797,84.57,-0.2366,0.069,0.3056,0.204544,36.739,-388.266935,-388.257561,-388.256617,-388.300784,9
63933,CC1(C)CC2OCC12O,0.8289,77.76,-0.242,0.0595,0.3014,0.18081,35.622,-424.195421,-424.186324,-424.18538,-424.228824,9
63934,CC1(C)OC2CCC12C,1.6386,84.86,-0.2342,0.0761,0.3103,0.20419,37.127,-388.276165,-388.266722,-388.265778,-388.309726,9
63935,CC1(C)OC2CCC12O,2.1768,77.91,-0.2361,0.0629,0.299,0.18041,36.063,-424.20425,-424.19504,-424.194096,-424.237517,9
63936,CC1(C)OC2COC12C,1.4354,77.91,-0.2408,0.0678,0.3086,0.180167,35.594,-424.203757,-424.194563,-424.193619,-424.236891,9
63937,CC1(O)CC2CCC12C,1.2209,84.99,-0.2458,0.0709,0.3168,0.204524,37.483,-388.274197,-388.264792,-388.263847,-388.307525,9
63938,CC1(O)CC2CCC12O,2.4437,77.73,-0.2301,0.0622,0.2922,0.181236,35.97,-424.207094,-424.198032,-424.197088,-424.24028,9
63939,CC1(O)CC2COC12C,1.8798,77.96,-0.2399,0.0728,0.3127,0.180446,35.987,-424.203391,-424.194129,-424.193185,-424.236709,9
63940,CC1(O)CC2OCC12C,1.6024,77.81,-0.2399,0.066,0.3059,0.180628,35.792,-424.19697,-424.187777,-424.186833,-424.230457,9
63941,CC1(O)CC2OCC12O,1.8312,70.45,-0.2456,0.0494,0.2949,0.156813,34.685,-460.125473,-460.116428,-460.115484,-460.159036,9
63942,CC1(C)CC2CC1CO2,1.5731,83.65,-0.235,0.0787,0.3137,0.208067,33.794,-388.310165,-388.302074,-388.30113,-388.342031,9
63943,CC1(C)CC2CCC1C2,0.0743,90.53,-0.2806,0.0755,0.3561,0.232304,35.212,-352.389348,-352.381043,-352.380099,-352.421334,9
63944,CC1(C)CC2CCC1O2,1.3972,83.24,-0.2484,0.0759,0.3243,0.208247,33.841,-388.317694,-388.309521,-388.308577,-388.349751,9
63945,CC1(C)CC2COC1C2,1.525,83.68,-0.2356,0.0785,0.3141,0.20785,33.944,-388.313263,-388.305054,-388.30411,-388.345241,9
63946,CC1(C)CC2COC1O2,1.6789,76.21,-0.25,0.0812,0.3312,0.184044,32.34,-424.244694,-424.236726,-424.235782,-424.276577,9
63947,CC1(C)CC2OCC1O2,1.7737,76.2,-0.2496,0.0819,0.3314,0.184187,32.241,-424.242204,-424.234303,-424.233359,-424.274047,9
63948,CC1(C)OC2CC1CO2,2.3553,76.47,-0.2453,0.0827,0.328,0.183935,32.417,-424.244565,-424.236674,-424.23573,-424.276324,9
63949,CC1(C)OC2CCC1C2,1.4003,83.8,-0.2332,0.0799,0.3131,0.207728,34.141,-388.317973,-388.309777,-388.308833,-388.349912,9
63950,CC1(C)OC2CCC1O2,1.6212,76.38,-0.2455,0.0827,0.3282,0.183781,32.606,-424.250744,-424.242735,-424.241791,-424.282654,9
63951,CC1(C)OC2COC1C2,1.1986,76.93,-0.2394,0.0857,0.3251,0.183437,32.751,-424.239083,-424.231029,-424.230085,-424.271002,9
63952,CC1(O)CC2CC1CO2,1.4059,76.72,-0.2376,0.0721,0.3097,0.184147,32.813,-424.240925,-424.233,-424.232055,-424.272714,9
63953,CC1(O)CC2CCC1C2,1.2504,83.57,-0.2554,0.0722,0.3276,0.208453,34.199,-388.320245,-388.312121,-388.311177,-388.352139,9
63954,CC1(O)CC2CCC1O2,2.6392,76.21,-0.246,0.07,0.316,0.184234,32.886,-424.243813,-424.2358,-424.234856,-424.275774,9
63955,CC1(O)CC2COC1C2,1.9385,76.75,-0.2396,0.0747,0.3143,0.184043,32.908,-424.243281,-424.235267,-424.234323,-424.275122,9
63956,CC1(O)CC2COC1O2,1.4805,69.23,-0.2437,0.0704,0.3142,0.160071,31.346,-460.171282,-460.163478,-460.162534,-460.203074,9
63957,CC1(O)CC2OCC1O2,2.3948,69.24,-0.2521,0.0695,0.3216,0.160095,31.32,-460.168093,-460.160322,-460.159378,-460.199895,9
63958,CC1(C)CC2CCC2=C1,0.417,92.89,-0.2215,0.024,0.2455,0.206196,35.428,-351.149752,-351.140987,-351.140043,-351.182525,9
63959,CC1(C)CC2COC2=N1,3.4301,79.82,-0.2458,0.0194,0.2652,0.17114,32.837,-403.136734,-403.128442,-403.127498,-403.169061,9
63960,CC1(C)CC2OCC2=C1,1.5711,84.97,-0.236,0.0063,0.2423,0.182347,33.793,-387.062592,-387.054084,-387.05314,-387.095165,9
63961,CC1(C)OC2CCC2=C1,1.2735,85.91,-0.2257,0.011,0.2366,0.181771,34.181,-387.074992,-387.066382,-387.065438,-387.107732,9
63962,CC1(O)CC2CCC2=C1,1.4019,85.75,-0.2284,0.0121,0.2405,0.182283,34.493,-387.078213,-387.069542,-387.068598,-387.111025,9
63963,CC1(O)CC2OCC2=C1,2.3255,77.92,-0.2412,-0.0045,0.2367,0.158483,32.787,-422.990501,-422.982144,-422.9812,-423.02303,9
63964,CC1(C)CC2CCC2C1,0.1509,90.97,-0.2787,0.0751,0.3538,0.230877,36.258,-352.369216,-352.360422,-352.359478,-352.4018,9
63965,CC1(C)CC2CCC2O1,1.298,84.32,-0.2358,0.0762,0.312,0.206333,35.077,-388.30073,-388.292002,-388.291058,-388.333569,9
63966,CC1(C)CC2COC2C1,1.658,83.99,-0.2425,0.0787,0.3212,0.206859,34.624,-388.296775,-388.288187,-388.287243,-388.329275,9
63967,CC1(C)CC2OCC2O1,0.9701,77.44,-0.2466,0.0818,0.3285,0.182477,33.358,-424.226037,-424.217628,-424.216684,-424.258509,9
63968,CC1(C)OC2CCC2O1,0.8264,77.63,-0.2447,0.0768,0.3215,0.18164,33.901,-424.233194,-424.224487,-424.223543,-424.266461,9
63969,CC1(O)CC2CCC2C1,1.2491,83.77,-0.2554,0.0748,0.3301,0.206815,35.333,-388.298567,-388.289895,-388.288951,-388.3312,9
63970,CC1(O)CC2COC2C1,0.3379,76.83,-0.243,0.0768,0.3198,0.18329,33.451,-424.22563,-424.217321,-424.216377,-424.257902,9
63971,CC1(C)CC2CCC=C12,0.3543,92.64,-0.2202,0.0254,0.2456,0.206298,35.384,-351.1524,-351.143558,-351.142614,-351.185248,9
63972,CC1(C)CC2OCC=C12,1.6205,85.4,-0.2248,0.0093,0.2341,0.182238,33.845,-387.068655,-387.060038,-387.059094,-387.101351,9
63973,CC1(C)OC2CCC=C12,1.3769,85.08,-0.2332,0.0093,0.2425,0.182055,34.087,-387.074552,-387.065869,-387.064924,-387.107336,9
63974,CC1(O)CC2CCC=C12,1.5988,85.45,-0.2265,0.0156,0.242,0.182451,34.312,-387.077029,-387.068402,-387.067457,-387.109772,9
63975,CC1(O)CC2OCC=C12,2.1266,78.3,-0.2282,0.0003,0.2285,0.158332,32.77,-422.993546,-422.985148,-422.984203,-423.026121,9
63976,CC1(O)CN2CCN=C12,1.6275,77.15,-0.2189,0.0165,0.2354,0.159924,32.275,-419.190104,-419.181677,-419.180733,-419.222777,9
63977,CC1(C)CC2CCCC12,0.0759,91.73,-0.2687,0.0771,0.3458,0.230678,36.29,-352.37101,-352.36205,-352.361106,-352.404492,9
63978,CC1(C)CC2CCOC12,1.3775,84.51,-0.2367,0.0766,0.3133,0.206705,34.797,-388.298886,-388.290137,-388.289193,-388.331766,9
63979,CC1(C)CC2COCC12,1.4195,84.52,-0.2475,0.0795,0.3271,0.207009,34.453,-388.295973,-388.287391,-388.286447,-388.328848,9
63980,CC1(C)CC2OCCC12,1.4772,84.08,-0.2402,0.074,0.3142,0.206798,34.729,-388.296936,-388.288302,-388.287358,-388.329683,9
63981,CC1(C)CC2OCOC12,1.3367,77.09,-0.2485,0.0754,0.3238,0.182743,33.215,-424.223589,-424.215071,-424.214127,-424.256396,9
63982,CC1(C)OC2CCCC12,1.5509,84.51,-0.2383,0.0802,0.3185,0.206647,34.918,-388.308539,-388.299852,-388.298908,-388.341182,9
63983,CC1(C)OC2CCOC12,0.7313,77.61,-0.2432,0.0836,0.3268,0.182597,33.433,-424.230507,-424.221931,-424.220987,-424.263245,9
63984,CC1(C)OC2COCC12,2.0559,77.63,-0.2443,0.0837,0.328,0.182944,33.04,-424.227668,-424.219338,-424.218394,-424.260055,9
63985,CC1(O)CC2CCCC12,1.2264,84.54,-0.2477,0.0763,0.324,0.20685,35.293,-388.299788,-388.291062,-388.290118,-388.332819,9
63986,CC1(O)CC2CCOC12,2.2166,77.33,-0.2405,0.0726,0.3131,0.182775,33.809,-424.226008,-424.217441,-424.216496,-424.258823,9
63987,CC1(O)CC2COCC12,1.0928,77.38,-0.2445,0.0775,0.322,0.183306,33.372,-424.224064,-424.215734,-424.21479,-424.256671,9
63988,CC1(O)CC2OCCC12,1.7732,77.02,-0.2399,0.0687,0.3085,0.182969,33.672,-424.22486,-424.216445,-424.215501,-424.257569,9
63989,CC1(O)CC2OCOC12,2.0897,69.99,-0.2493,0.0655,0.3148,0.158821,32.213,-460.150488,-460.142162,-460.141217,-460.183202,9
63990,CC1(CC=C(C1)C#C)C,0.772,94.3,-0.2236,-0.0139,0.2096,0.181046,36.616,-349.952498,-349.943136,-349.942191,-349.986119,9
63991,CC1(CC=C(C1)C#N)C,4.6159,87.54,-0.259,-0.0385,0.2205,0.171022,34.378,-366.058645,-366.049682,-366.048738,-366.09208,9
63992,CC1(C)CN=C(N1)C#N,5.2101,79.29,-0.2451,-0.0456,0.1996,0.147734,33.225,-398.162392,-398.153552,-398.152607,-398.195709,9
63993,CC1(CN=C(O1)C#C)C,1.7773,81.52,-0.2438,-0.026,0.2177,0.14558,34.012,-401.943235,-401.934141,-401.933197,-401.977307,9
63994,CC1(CN=C(O1)C#N)C,5.3546,75.42,-0.2718,-0.0522,0.2195,0.135143,32.09,-418.043824,-418.035071,-418.034127,-418.077628,9
63995,CC1(O)CC=C(C1)C#C,1.6589,87.11,-0.226,-0.0165,0.2095,0.157311,35.528,-385.879848,-385.870696,-385.869752,-385.913436,9
63996,CC1(O)CC=C(C1)C#N,5.166,80.43,-0.2617,-0.0412,0.2204,0.147167,33.328,-401.985678,-401.976912,-401.975967,-402.019089,9
63997,CC1(CC(=CN1)C=O)C,5.4148,86.98,-0.2061,-0.0264,0.1796,0.170353,34.86,-403.188913,-403.179758,-403.178814,-403.222589,9
63998,CC1(CC=C(C1)C=O)C,3.4095,87.13,-0.2467,-0.0526,0.1941,0.181384,35.196,-387.131639,-387.122405,-387.121461,-387.165466,9
63999,CC1(C)CN=C(N1)C=O,2.7937,78.64,-0.2314,-0.0666,0.1648,0.158555,33.9,-419.241745,-419.232702,-419.231758,-419.275344,9
64000,CC1(CN=C(O1)C=O)C,3.4652,74.83,-0.2611,-0.0698,0.1914,0.145897,32.792,-439.120918,-439.111914,-439.11097,-439.155142,9
64001,CC1(O)CC=C(C1)C=O,4.2803,80.11,-0.2487,-0.0549,0.1938,0.157636,34.101,-423.058852,-423.049839,-423.048895,-423.092631,9
64002,CC1(C)CC=C2CCC12,0.3866,91.6,-0.2207,0.0253,0.2461,0.206335,35.296,-351.148562,-351.139901,-351.138957,-351.181106,9
64003,CC1(C)CC=C2COC12,1.3936,83.87,-0.2347,0.0068,0.2415,0.182308,33.774,-387.063328,-387.054823,-387.053879,-387.095773,9
64004,CC1(C)CN=C2OCC12,3.7649,78.4,-0.246,0.0194,0.2654,0.171446,32.627,-403.131691,-403.123465,-403.122521,-403.163865,9
64005,CC1(O)CC=C2CCC12,1.2768,84.5,-0.2235,0.0223,0.2458,0.18255,34.245,-387.07654,-387.068091,-387.067147,-387.108936,9
64006,CC1(O)CC=C2COC12,2.2494,76.75,-0.2382,0.0035,0.2418,0.158504,32.747,-422.990757,-422.982441,-422.981497,-423.023072,9
64007,CC1(O)CN=C2NCC12,2.5364,75.81,-0.2268,0.0253,0.2521,0.160191,32.526,-419.183531,-419.175365,-419.174421,-419.215652,9
64008,CC1(O)CN=C2OCC12,3.3386,71.39,-0.2491,0.0164,0.2655,0.147632,31.571,-439.058519,-439.050498,-439.049554,-439.090562,9
64009,CC1(CC(=O)C=CN1)C,5.2715,82.96,-0.2126,-0.0242,0.1884,0.171287,34.634,-403.198783,-403.189989,-403.189045,-403.231592,9
64010,CC1(CC=CC(=O)C1)C,3.6465,84.76,-0.2343,-0.0466,0.1877,0.182243,34.937,-387.140616,-387.131715,-387.130771,-387.173627,9
64011,CC1(CC=CC(=O)N1)C,4.2931,81.37,-0.2368,-0.03,0.2068,0.171441,34.364,-403.209093,-403.200348,-403.199404,-403.241927,9
64012,CC1(CC=CC(=O)O1)C,4.8437,77.62,-0.2586,-0.043,0.2156,0.158567,33.356,-423.086287,-423.077657,-423.076713,-423.119113,9
64013,CC1(O)CC=CC(=O)C1,4.8608,78.12,-0.2336,-0.0447,0.1889,0.158411,33.881,-423.068604,-423.059898,-423.058954,-423.101498,9
64014,CC1(CC=CC1(C)C)C,0.094,92.61,-0.2342,0.0284,0.2625,0.228122,39.908,-352.379154,-352.36941,-352.368466,-352.412201,9
64015,CC1(C)CC=CC1(C)O,1.2011,85.93,-0.2422,0.0153,0.2575,0.204142,39.011,-388.309776,-388.300063,-388.299119,-388.342944,9
64016,CC1(C)OC=NC1(C)C,1.717,81.03,-0.2423,0.0269,0.2692,0.192769,37.465,-404.382372,-404.37289,-404.371946,-404.415582,9
64017,CC1(O)CC=CC1(C)C,1.2638,85.85,-0.2362,0.0258,0.262,0.204132,38.999,-388.309388,-388.29971,-388.298766,-388.34254,9
64018,CC1(O)CC=CC1(C)O,2.0128,79.1,-0.2429,0.0112,0.2542,0.179794,38.266,-424.233682,-424.223948,-424.223003,-424.266993,9
64019,CC1(CC=CC12CC2)C,0.1252,90.81,-0.2191,0.0287,0.2478,0.205837,36.278,-351.162568,-351.1537,-351.152756,-351.195236,9
64020,CC1(C)CC=CC11CN1,1.7029,86.9,-0.2239,0.0219,0.2458,0.194705,35.323,-367.204189,-367.195478,-367.194534,-367.236739,9
64021,CC1(C)CC=CC11CO1,1.7431,83.28,-0.2416,0.01,0.2516,0.18175,34.709,-387.090118,-387.081363,-387.080418,-387.122922,9
64022,CC1(C2(CC2)N=CO1)C,1.7438,79.06,-0.2265,0.0263,0.2528,0.17041,33.808,-403.162918,-403.154285,-403.153341,-403.196197,9
64023,CC1(O)CC=CC11CC1,1.2393,84.17,-0.22,0.026,0.2461,0.181966,35.298,-387.091935,-387.08318,-387.082235,-387.124602,9
64024,CC1(O)CC=CC11CN1,2.8754,80.12,-0.2268,0.0183,0.2451,0.170885,34.304,-403.134772,-403.126146,-403.125202,-403.167369,9
64025,CC1(O)CC=CC11CO1,3.0304,76.69,-0.2422,0.0064,0.2486,0.157899,33.635,-423.013099,-423.00456,-423.003616,-423.045664,9
64026,CC1(C)CC=CC1C#C,0.7163,89.0,-0.2414,0.0188,0.2601,0.1811,36.501,-349.939944,-349.930685,-349.929741,-349.973245,9
64027,CC1(C)CC=CC1C#N,4.1908,83.51,-0.2618,0.0014,0.2632,0.170891,34.379,-366.049156,-366.040254,-366.039309,-366.082336,9
64028,CC1(C)NC=NC1C#C,3.0916,81.34,-0.2265,0.0233,0.2498,0.158413,34.939,-382.052599,-382.043571,-382.042626,-382.08582,9
64029,CC1(C)NC=NC1C#N,5.6766,76.03,-0.2438,0.0055,0.2493,0.148101,32.902,-398.160537,-398.151845,-398.150901,-398.193656,9
64030,CC1(C)OC=NC1C#C,2.0096,77.32,-0.2544,0.016,0.2704,0.145887,33.837,-401.936045,-401.927084,-401.92614,-401.970027,9
64031,CC1(C)OC=NC1C#N,4.3758,72.11,-0.2745,-0.0036,0.2709,0.135564,31.782,-418.042992,-418.034385,-418.033441,-418.076682,9
64032,CC1(O)CC=CC1C#C,1.6412,82.01,-0.2438,0.0165,0.2604,0.157183,35.507,-385.867289,-385.858179,-385.857235,-385.900593,9
64033,CC1(O)CC=CC1C#N,4.5377,76.61,-0.2647,-0.0009,0.2638,0.146914,33.399,-401.976351,-401.967569,-401.966625,-402.009613,9
64034,CC1(C)CC=CC1C=O,2.9216,83.86,-0.237,-0.0272,0.2097,0.1812,35.242,-387.117643,-387.108391,-387.107447,-387.151645,9
64035,CC1(CC=CN1C=O)C,4.0096,83.22,-0.2096,0.0007,0.2102,0.170606,34.175,-403.196049,-403.187008,-403.186063,-403.230284,9
64036,CC1(CN=CN1C=O)C,3.9382,78.27,-0.2432,-0.0202,0.223,0.1592,33.084,-419.256023,-419.247083,-419.246139,-419.289931,9
64037,CC1(C)OC=NC1C=O,1.7634,71.51,-0.2472,-0.0347,0.2125,0.145677,32.769,-439.116259,-439.107283,-439.106339,-439.150428,9
64038,CC1(O)CC=CC1C=O,3.6203,77.14,-0.2408,-0.0294,0.2114,0.15716,34.275,-423.044795,-423.035673,-423.034729,-423.078846,9
64039,CC1(C)CC=CC2CC12,0.2782,89.68,-0.2211,0.0242,0.2453,0.206754,35.617,-351.168243,-351.159558,-351.158613,-351.200611,9
64040,CC1(C)CC=CC2NC12,1.2868,86.26,-0.2242,0.0166,0.2408,0.195423,34.774,-367.21023,-367.201684,-367.20074,-367.242516,9
64041,CC1(C)CC=CC2OC12,1.7055,82.26,-0.2382,0.0019,0.2401,0.182643,34.039,-387.094455,-387.085975,-387.085031,-387.126761,9
64042,CC1(C)OC=NC2CC12,2.2925,78.67,-0.2305,0.0225,0.253,0.171224,33.106,-403.159531,-403.151182,-403.150237,-403.191934,9
64043,CC1(O)CC=CC2CC12,1.4474,82.62,-0.2292,0.0143,0.2435,0.183258,34.383,-387.099135,-387.090724,-387.089779,-387.131319,9
64044,CC1(O)CC=CC2NC12,1.5051,79.22,-0.2318,0.0066,0.2383,0.171933,33.521,-403.140357,-403.132097,-403.131153,-403.172446,9
64045,CC1(O)CC=CC2OC12,1.8308,75.46,-0.2395,0.0024,0.2419,0.158667,33.072,-423.020698,-423.012341,-423.011397,-423.053008,9
64046,CC1(CC=CC=CC1)C,0.5228,93.57,-0.2104,-0.0209,0.1896,0.206565,36.239,-351.178169,-351.169003,-351.168059,-351.211755,9
64047,CC1(O)CC=CC=CC1,1.0901,86.4,-0.2138,-0.0244,0.1894,0.182819,35.149,-387.107794,-387.098834,-387.09789,-387.141461,9
64048,CC1(CC=CCC1=O)C,2.5913,83.08,-0.2339,-0.0102,0.2237,0.181955,35.182,-387.134835,-387.12576,-387.124816,-387.168114,9
64049,CC1(CC=CNC1=O)C,2.8332,80.61,-0.2163,-0.0022,0.2141,0.171583,34.46,-403.210069,-403.201224,-403.20028,-403.242969,9
64050,CC1(CN=COC1=O)C,2.103,71.76,-0.2738,-0.0261,0.2477,0.147316,32.248,-439.139308,-439.130737,-439.129793,-439.172173,9
64051,CC1(C(=O)CN=CO1)C,1.8924,72.18,-0.2353,-0.0324,0.2029,0.146236,32.855,-439.121399,-439.112489,-439.111544,-439.155242,9
64052,CC1(N)CN=COC1=O,2.6595,68.51,-0.2576,-0.0253,0.2324,0.136333,31.823,-455.182436,-455.174016,-455.173072,-455.215132,9
64053,CC1(O)CC=CCC1=O,1.329,76.39,-0.233,-0.0188,0.2141,0.158228,34.053,-423.061444,-423.052585,-423.051641,-423.094671,9
64054,CC1(O)CC=CNC1=O,3.4797,73.46,-0.2268,-0.0136,0.2132,0.148213,32.863,-439.141378,-439.133022,-439.132078,-439.173766,9
64055,CC1(O)CN=CNC1=N,3.918,74.5,-0.2449,-0.0171,0.2279,0.148807,32.837,-435.294882,-435.286479,-435.285535,-435.327335,9
64056,CC1(O)CN=CNC1=O,2.5494,69.27,-0.2569,-0.0306,0.2263,0.136647,31.797,-455.197128,-455.188853,-455.187909,-455.229566,9
64057,CC1(O)CN=COC1=O,1.4328,64.77,-0.2733,-0.0379,0.2354,0.12369,30.908,-475.06711,-475.058916,-475.057972,-475.099583,9
64058,CC1(CC=CCC=C1)C,0.2059,93.06,-0.2321,0.0234,0.2555,0.206116,36.501,-351.170099,-351.160809,-351.159865,-351.203956,9
64059,CC1(C=CCN=CO1)C,2.0875,82.43,-0.2416,0.0151,0.2566,0.170301,34.191,-403.157074,-403.148129,-403.147185,-403.190615,9
64060,CC1(O)CC=CCC=C1,1.4355,85.56,-0.2374,0.0215,0.2589,0.182262,35.492,-387.098638,-387.089539,-387.088595,-387.132331,9
64061,CC1(CCC(=O)C1=O)C,4.4635,75.38,-0.2282,-0.0866,0.1417,0.157529,34.237,-423.075112,-423.065969,-423.065025,-423.108856,9
64062,CC1(C)CNC(=N)C1=O,5.4385,78.24,-0.2374,-0.0514,0.186,0.15921,34.338,-419.244819,-419.235699,-419.234755,-419.278407,9
64063,CC1(CNC(=O)C1=O)C,5.6591,72.67,-0.2316,-0.0616,0.17,0.147261,33.269,-439.147661,-439.138687,-439.137743,-439.181373,9
64064,CC1(C)COC(=N)C1=O,4.4069,74.18,-0.2534,-0.0674,0.186,0.146764,33.034,-439.122205,-439.113301,-439.112357,-439.155693,9
64065,CC1(COC(=O)C1=O)C,5.1823,68.5,-0.2514,-0.0819,0.1696,0.134625,32.145,-459.020254,-459.011467,-459.010523,-459.053741,9
64066,CC1(C(=O)C(=O)CN1)C,4.5059,72.28,-0.2336,-0.0917,0.142,0.145742,33.844,-439.112818,-439.103715,-439.102771,-439.146494,9
64067,CC1(C(=O)C(=O)CO1)C,3.1137,68.98,-0.2337,-0.0998,0.1339,0.132887,32.995,-458.992797,-458.983746,-458.982802,-459.026611,9
64068,CC1(O)CCC(=O)C1=O,3.1822,68.35,-0.2393,-0.0989,0.1404,0.133869,32.959,-459.001737,-458.992924,-458.99198,-459.035134,9
64069,CC1(O)CNC(=N)C1=O,4.3503,71.18,-0.2451,-0.0642,0.1809,0.135556,33.069,-455.171406,-455.162633,-455.161689,-455.204599,9
64070,CC1(O)CNC(=O)C1=O,4.2526,65.64,-0.2413,-0.0745,0.1668,0.123583,32.021,-475.073375,-475.064746,-475.063802,-475.106594,9
64071,CC1(O)COC(=N)C1=O,2.9612,67.2,-0.2646,-0.0806,0.184,0.123054,31.77,-475.047493,-475.038933,-475.037989,-475.08062,9
64072,CC1(O)COC(=O)C1=O,3.6628,61.57,-0.2615,-0.0949,0.1665,0.110817,30.963,-494.944523,-494.936026,-494.935082,-494.977723,9
64073,CC1(CCC(=O)C=C1)C,3.7393,86.03,-0.2345,-0.047,0.1875,0.182635,34.858,-387.13994,-387.131053,-387.130109,-387.173056,9
64074,CC1(CNC(=O)C=C1)C,4.2018,81.98,-0.2386,-0.031,0.2077,0.171774,34.264,-403.205775,-403.196984,-403.19604,-403.238695,9
64075,CC1(COC(=O)C=C1)C,4.9455,78.28,-0.262,-0.0452,0.2168,0.159059,33.149,-423.080042,-423.0714,-423.070456,-423.112946,9
64076,CC1(C=CC(=O)CN1)C,4.0021,82.95,-0.2238,-0.0485,0.1753,0.170948,34.44,-403.17729,-403.168474,-403.16753,-403.210327,9
64077,CC1(C=CC(=O)CO1)C,3.5691,79.3,-0.2329,-0.0556,0.1773,0.158065,33.668,-423.058345,-423.04958,-423.048636,-423.091479,9
64078,CC1(O)CCC(=O)C=C1,3.8695,78.89,-0.2378,-0.0553,0.1825,0.158652,33.912,-423.067027,-423.058267,-423.057323,-423.100104,9
64079,CC1(O)CNC(=O)C=C1,4.2395,75.17,-0.2409,-0.0398,0.2011,0.147663,33.46,-439.130807,-439.122012,-439.121068,-439.163978,9
64080,CC1(O)COC(=N)C=C1,3.6252,77.93,-0.2493,-0.0406,0.2087,0.147374,33.067,-439.105061,-439.096381,-439.095437,-439.138131,9
64081,CC1(O)COC(=O)C=C1,5.5207,71.54,-0.2645,-0.0542,0.2103,0.135123,32.161,-459.003666,-458.995142,-458.994198,-459.036621,9
64082,CC1(C)CCC(=N)OC1,3.1963,83.51,-0.2537,0.0217,0.2754,0.194892,35.63,-404.381292,-404.372166,-404.371221,-404.414655,9
64083,CC1(CCC(=O)CC1)C,3.0475,85.21,-0.2327,-0.0096,0.2231,0.205904,36.573,-388.341759,-388.332475,-388.331531,-388.375285,9
64084,CC1(CCC(=O)CN1)C,2.7027,81.98,-0.2099,-0.0137,0.1962,0.194529,36.083,-404.379513,-404.370315,-404.36937,-404.413001,9
64085,CC1(CCC(=O)CO1)C,3.0507,78.46,-0.2294,-0.0187,0.2107,0.181374,35.42,-424.260398,-424.251248,-424.250304,-424.293903,9
64086,CC1(CCC(=O)NC1)C,3.8768,82.11,-0.2339,0.0325,0.2664,0.195427,35.807,-404.410587,-404.401418,-404.400474,-404.443974,9
64087,CC1(CCC(=O)OC1)C,4.5158,78.25,-0.2568,0.013,0.2698,0.182545,34.825,-424.282555,-424.273487,-424.272543,-424.316028,9
64088,CC1(CNC(=O)CN1)C,3.8598,78.59,-0.2136,0.0324,0.2459,0.184031,35.338,-420.449197,-420.440113,-420.439169,-420.482499,9
64089,CC1(CNC(=O)CO1)C,3.7995,75.33,-0.2345,0.0293,0.2638,0.170963,34.639,-440.33074,-440.321714,-440.32077,-440.364024,9
64090,CC1(CNC(=O)NC1)C,4.1651,78.56,-0.2346,0.0543,0.2888,0.184258,35.458,-420.470984,-420.461774,-420.46083,-420.504413,9
64091,CC1(CNC(=O)OC1)C,5.2825,74.97,-0.2499,0.0523,0.3022,0.171677,34.206,-440.345351,-440.336322,-440.335378,-440.378819,9
64092,CC1(C)COC(=N)CN1,3.0535,80.19,-0.2271,0.0201,0.2472,0.183535,35.094,-420.419588,-420.41056,-420.409616,-420.45291,9
64093,CC1(C)COC(=N)CO1,3.052,76.77,-0.2508,0.0183,0.2691,0.170518,34.397,-440.300777,-440.29179,-440.290845,-440.33415,9
64094,CC1(C)COC(=N)OC1,4.8361,76.83,-0.2442,0.041,0.2852,0.170909,34.064,-440.308124,-440.299118,-440.298174,-440.341711,9
64095,CC1(COC(=O)CN1)C,4.1569,74.8,-0.2263,0.0123,0.2386,0.171206,34.289,-440.321045,-440.312092,-440.311148,-440.35437,9
64096,CC1(COC(=O)CO1)C,3.8895,71.55,-0.2526,0.0081,0.2607,0.15815,33.562,-460.202664,-460.193763,-460.192819,-460.236,9
64097,CC1(COC(=O)OC1)C,5.8474,71.56,-0.2779,0.0394,0.3172,0.158818,33.036,-460.216736,-460.207856,-460.206912,-460.250256,9
64098,CC1(OCC(=O)CO1)C,2.2529,71.24,-0.2361,-0.03,0.2061,0.156937,34.063,-460.184062,-460.175043,-460.174099,-460.217771,9
64099,CC1(O)CCC(=N)OC1,3.9147,76.73,-0.253,0.0238,0.2768,0.171033,34.589,-440.309725,-440.300759,-440.299815,-440.343024,9
64100,CC1(CCC(=O)CC1)O,3.6598,78.35,-0.231,-0.0073,0.2236,0.182247,35.448,-424.2736,-424.264551,-424.263607,-424.306882,9
64101,CC1(O)CCC(=O)NC1,4.8119,75.38,-0.2324,0.0367,0.2691,0.171488,34.814,-440.339441,-440.330414,-440.32947,-440.372835,9
64102,CC1(O)CCC(=O)OC1,4.9331,71.57,-0.2556,0.0168,0.2724,0.158623,33.783,-460.211432,-460.202526,-460.201582,-460.244894,9
64103,CC1(CNC(=O)NC1)O,3.7983,71.41,-0.2377,0.0541,0.2918,0.160463,34.44,-456.397909,-456.388869,-456.387925,-456.431262,9
64104,CC1(O)CNC(=O)OC1,4.3182,68.04,-0.2581,0.048,0.3061,0.148211,32.842,-476.274133,-476.265466,-476.264522,-476.307292,9
64105,CC1(O)COC(=N)OC1,4.7133,69.42,-0.2515,0.0427,0.2941,0.147427,32.718,-476.233096,-476.224493,-476.223549,-476.266608,9
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64260,CC1(C)COC2CN1C2,0.3566,80.95,-0.2086,0.0774,0.2859,0.195387,33.787,-404.310641,-404.302448,-404.301504,-404.34257,9
64261,CC1(C)OCC2CC1C2,1.2224,84.52,-0.241,0.0794,0.3205,0.206854,34.667,-388.291057,-388.282601,-388.281657,-388.323327,9
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64266,CC1(C)CC2CC2CO1,1.2584,84.42,-0.2411,0.0786,0.3197,0.206663,35.498,-388.294171,-388.285418,-388.284474,-388.326907,9
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64268,CC1(C)CC2OC2CO1,1.0199,77.42,-0.2473,0.0816,0.3289,0.182434,33.991,-424.221627,-424.213149,-424.212205,-424.253905,9
64269,CC1(C)CCC2CC2C1,0.1392,91.09,-0.2575,0.0743,0.3318,0.23077,36.935,-352.370282,-352.361318,-352.360374,-352.403023,9
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64294,CC1(O)COC2COC12,1.0882,70.02,-0.248,0.0673,0.3154,0.158776,32.281,-460.146567,-460.138159,-460.137215,-460.179212,9
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64306,CC1(CCC=CC1=O)C,3.4186,84.62,-0.2336,-0.0468,0.1868,0.182652,34.859,-387.140518,-387.131559,-387.130614,-387.173634,9
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64308,CC1(C(=O)C=CCN1)C,2.9568,81.16,-0.2125,-0.0499,0.1626,0.171165,34.403,-403.178798,-403.169914,-403.16897,-403.211884,9
64309,CC1(C(=O)C=CCO1)C,3.0542,78.03,-0.2317,-0.055,0.1768,0.158077,33.621,-423.059323,-423.050531,-423.049586,-423.092354,9
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64312,CC1(CCC=CC=C1)C,0.5465,94.76,-0.2108,-0.0187,0.1921,0.20692,36.092,-351.178125,-351.169078,-351.168134,-351.21156,9
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64315,CC1(CCC=CCC1)C,0.2189,93.33,-0.2334,0.0254,0.2588,0.23018,37.907,-352.378213,-352.368741,-352.367797,-352.411917,9
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64318,CC1(OCC=CCO1)C,1.9432,80.2,-0.2421,0.0214,0.2635,0.181638,35.041,-424.228399,-424.219493,-424.218549,-424.261225,9
64319,CC1(O)CCC=CCC1,1.3457,86.48,-0.2302,0.027,0.2572,0.206543,36.8,-388.310719,-388.301528,-388.300584,-388.343831,9
64320,CC1(O)CCN=COC1,1.5237,75.37,-0.2507,0.0043,0.255,0.171316,34.061,-440.29316,-440.284377,-440.283433,-440.326143,9
64321,CC1(C)CC(=N)OCO1,2.2543,76.29,-0.259,0.0177,0.2767,0.170864,34.121,-440.309464,-440.300604,-440.29966,-440.342671,9
64322,CC1(CC(=O)CCO1)C,1.8676,78.69,-0.2393,-0.015,0.2243,0.181749,35.18,-424.265156,-424.256093,-424.255149,-424.298504,9
64323,CC1(CC(=O)OCO1)C,3.8459,71.28,-0.2639,0.0092,0.2732,0.158427,33.333,-460.210454,-460.201651,-460.200707,-460.243807,9
64324,CC1(C)CCCC(=N)O1,3.308,83.52,-0.2498,0.0271,0.2769,0.194512,35.843,-404.388305,-404.379132,-404.378187,-404.421846,9
64325,CC1(CCCC(=O)C1)C,2.9764,85.19,-0.2325,-0.0088,0.2237,0.205852,36.56,-388.342983,-388.333689,-388.332745,-388.37648,9
64326,CC1(CCCC(=O)N1)C,3.9904,82.82,-0.2325,0.037,0.2695,0.195244,35.883,-404.414555,-404.405406,-404.404461,-404.448133,9
64327,CC1(CCCC(=O)O1)C,4.4529,78.83,-0.253,0.0193,0.2723,0.182139,35.036,-424.289843,-424.280728,-424.279783,-424.323609,9
64328,CC1(CCNC(=O)C1)C,3.8529,82.09,-0.2333,0.0345,0.2678,0.195427,35.768,-404.410931,-404.401786,-404.400842,-404.444304,9
64329,CC1(CCNC(=O)N1)C,4.265,79.1,-0.2336,0.0602,0.2937,0.184097,35.563,-420.474399,-420.465218,-420.464274,-420.508073,9
64330,CC1(CCNC(=O)O1)C,5.1567,75.35,-0.2475,0.0606,0.308,0.171384,34.398,-440.352073,-440.343063,-440.342118,-440.385541,9
64331,CC1(C)CCOC(=N)C1,3.2035,83.38,-0.2527,0.0245,0.2773,0.194861,35.6,-404.381324,-404.3722,-404.371255,-404.414702,9
64332,CC1(C)CCOC(=N)O1,4.7883,76.99,-0.239,0.0507,0.2897,0.17048,34.294,-440.314345,-440.305296,-440.304352,-440.348294,9
64333,CC1(CCOC(=O)C1)C,4.5435,78.25,-0.2557,0.0158,0.2715,0.182519,34.779,-424.282531,-424.273496,-424.272552,-424.316004,9
64334,CC1(CCOC(=O)N1)C,5.3684,75.59,-0.2475,0.0575,0.305,0.171546,34.201,-440.348771,-440.33987,-440.338926,-440.382297,9
64335,CC1(CCOC(=O)O1)C,5.8353,72.06,-0.2734,0.0486,0.322,0.158561,33.147,-460.223458,-460.21461,-460.213666,-460.257787,9
64336,CC1(C)CNCC(=N)O1,3.172,80.06,-0.2268,0.0243,0.2511,0.183184,35.281,-420.424754,-420.415644,-420.4147,-420.458283,9
64337,CC1(CC(=O)CNC1)C,2.5509,81.8,-0.2112,-0.0136,0.1976,0.194495,36.045,-404.378873,-404.369612,-404.368667,-404.412433,9
64338,CC1(CNCC(=O)N1)C,3.9083,79.13,-0.214,0.0347,0.2488,0.183923,35.361,-420.45118,-420.442102,-420.441158,-420.484664,9
64339,CC1(CNCC(=O)O1)C,4.024,75.15,-0.2253,0.017,0.2422,0.170896,34.453,-440.326312,-440.317299,-440.316355,-440.359907,9
64340,CC1(C)COCC(=N)O1,3.0983,76.85,-0.253,0.0213,0.2743,0.170408,34.339,-440.304109,-440.295138,-440.294194,-440.337516,9
64341,CC1(CC(=O)COC1)C,2.8656,78.42,-0.2321,-0.0205,0.2116,0.181625,35.127,-424.257237,-424.248112,-424.247168,-424.290666,9
64342,CC1(COCC(=O)N1)C,3.7566,75.9,-0.2354,0.0298,0.2653,0.171125,34.425,-440.330607,-440.321677,-440.320733,-440.363892,9
64343,CC1(COCC(=O)O1)C,3.7428,71.99,-0.2517,0.0115,0.2633,0.158156,33.459,-460.205845,-460.197011,-460.196067,-460.239166,9
64344,CC1(C)OCCC(=N)O1,2.3008,76.58,-0.2559,0.0206,0.2765,0.170345,34.41,-440.314856,-440.30591,-440.304966,-440.348284,9
64345,CC1(OCCC(=O)O1)C,3.5298,72.02,-0.2617,0.0133,0.275,0.157896,33.637,-460.216355,-460.207448,-460.206504,-460.250056,9
64346,CC1(O)CCCC(=O)C1,2.9032,78.42,-0.2344,-0.0084,0.226,0.182092,35.495,-424.274098,-424.265014,-424.26407,-424.307423,9
64347,CC1(O)CCNC(=O)C1,3.2333,75.27,-0.2339,0.0327,0.2666,0.17174,34.66,-440.341446,-440.332524,-440.33158,-440.374639,9
64348,CC1(O)CCOC(=N)C1,2.7029,76.45,-0.2534,0.0243,0.2777,0.171161,34.523,-440.312251,-440.303346,-440.302402,-440.345438,9
64349,CC1(O)CCOC(=O)C1,4.4183,71.44,-0.2564,0.0152,0.2715,0.158798,33.696,-460.21312,-460.20431,-460.203365,-460.246395,9
64350,CC1(O)CNCC(=O)C1,3.8316,75.19,-0.2121,-0.0111,0.201,0.171026,34.719,-440.309306,-440.300385,-440.299441,-440.342488,9
64351,CC1(O)COCC(=O)C1,2.9593,71.42,-0.2409,-0.0278,0.2131,0.158216,33.72,-460.187097,-460.178345,-460.177401,-460.220286,9
64352,CC1(CCCC1(C)C)C,0.0506,93.81,-0.2866,0.068,0.3546,0.251724,41.632,-353.585713,-353.575252,-353.574308,-353.620097,9
64353,CC1(C)CCCC1(C)O,1.3265,86.96,-0.2555,0.0651,0.3206,0.228045,40.57,-389.516478,-389.506236,-389.505291,-389.550517,9
64354,CC1(CCOC1(C)C)C,1.3564,87.15,-0.2381,0.0692,0.3074,0.227711,40.132,-389.51426,-389.504102,-389.503157,-389.548128,9
64355,CC1(COCC1(C)C)C,1.6695,86.95,-0.2376,0.0667,0.3043,0.227834,39.97,-389.506351,-389.496081,-389.495137,-389.540639,9
64356,CC1(C)COCC1(C)O,1.81,80.34,-0.24,0.0607,0.3007,0.204109,38.917,-425.437981,-425.427999,-425.427054,-425.471654,9
64357,CC1(C(OCO1)(C)C)C,1.2074,80.4,-0.243,0.0737,0.3167,0.203312,38.789,-425.446614,-425.436548,-425.435604,-425.48065,9
64358,CC1(O)CCCC1(C)O,2.2535,79.92,-0.252,0.0587,0.3106,0.204521,39.225,-425.45222,-425.442245,-425.441301,-425.486121,9
64359,CC1(O)CCOC1(C)C,1.9805,80.38,-0.241,0.0661,0.3072,0.203962,39.074,-425.443336,-425.433357,-425.432413,-425.477074,9
64360,CC1(O)COCC1(C)O,1.7885,73.22,-0.2427,0.0573,0.3,0.181003,37.113,-461.369287,-461.359754,-461.35881,-461.40303,9
64361,CC1(CCCC12CC2)C,0.1829,91.13,-0.2611,0.0775,0.3387,0.229674,37.864,-352.366936,-352.357524,-352.35658,-352.400403,9
64362,CC1(C)CCCC11CO1,1.6865,83.96,-0.2538,0.0751,0.3289,0.205479,36.346,-388.295838,-388.286564,-388.285619,-388.329731,9
64363,CC1(CCOC12CC2)C,1.4328,84.55,-0.226,0.0765,0.3024,0.20522,36.533,-388.290484,-388.281163,-388.280219,-388.324175,9
64364,CC1(COCC12CC2)C,1.4757,84.27,-0.2422,0.0767,0.3189,0.205568,36.226,-388.286994,-388.277744,-388.2768,-388.321032,9
64365,CC1(C)COCC11CN1,2.2641,80.65,-0.2432,0.0656,0.3089,0.194515,35.281,-404.329414,-404.320403,-404.319459,-404.362721,9
64366,CC1(C)COCC11CO1,1.5923,77.04,-0.2527,0.0776,0.3303,0.181454,34.736,-424.214244,-424.205184,-424.20424,-424.247722,9
64367,CC1(C2(CC2)CCO1)C,1.3746,84.7,-0.2374,0.0812,0.3186,0.205432,36.402,-388.293655,-388.284503,-388.283559,-388.326963,9
64368,CC1(C)OCCC11CN1,1.5967,80.82,-0.2386,0.0722,0.3108,0.194138,35.555,-404.335291,-404.326107,-404.325163,-404.369303,9
64369,CC1(C)OCCC11CO1,1.6689,77.49,-0.2472,0.0811,0.3283,0.181087,34.965,-424.22084,-424.211775,-424.210831,-424.254456,9
64370,CC1(C2(CC2)OCO1)C,1.2272,77.66,-0.2456,0.0809,0.3265,0.181151,34.999,-424.220275,-424.211275,-424.210331,-424.253612,9
64371,CC1(O)CCCC11CC1,1.4353,84.41,-0.2522,0.0689,0.3211,0.205742,36.905,-388.297579,-388.288247,-388.287303,-388.331117,9
64372,CC1(O)CCCC11CN1,2.7459,80.8,-0.2332,0.0623,0.2955,0.19478,35.885,-404.342299,-404.333141,-404.332197,-404.375751,9
64373,CC1(O)CCCC11CO1,2.8954,77.26,-0.2548,0.063,0.3177,0.181873,35.152,-424.221134,-424.212128,-424.211184,-424.254516,9
64374,CC1(O)CCOC11CC1,2.0312,77.8,-0.2316,0.0697,0.3013,0.181603,35.401,-424.218761,-424.209654,-424.20871,-424.252386,9
64375,CC1(O)COCC11CC1,1.4347,77.57,-0.242,0.0647,0.3067,0.181859,35.185,-424.215259,-424.206173,-424.205228,-424.248791,9
64376,CC1(O)COCC11CN1,2.9488,73.96,-0.243,0.0572,0.3002,0.170749,34.248,-440.259401,-440.250458,-440.249514,-440.292747,9
64377,CC1(O)COCC11CO1,1.8358,70.11,-0.2504,0.0725,0.3229,0.158314,33.088,-460.144577,-460.136054,-460.13511,-460.177341,9
64378,CC1(C)CCCC1C#C,0.7104,90.58,-0.2545,0.0533,0.3078,0.205043,38.171,-351.148883,-351.139052,-351.138107,-351.182952,9
64379,CC1(C)CCCC1C#N,4.1403,85.16,-0.3034,0.035,0.3383,0.194873,36.04,-367.258263,-367.248776,-367.247832,-367.292279,9
64380,CC1(C)CCNC1C#N,4.8883,81.37,-0.2365,0.0302,0.2667,0.183192,35.691,-383.293043,-383.283603,-383.282659,-383.327154,9
64381,CC1(C)CCOC1C#C,1.5842,82.99,-0.253,0.0392,0.2922,0.180897,36.522,-387.06696,-387.057296,-387.056352,-387.10134,9
64382,CC1(C)CCOC1C#N,4.1236,77.84,-0.2753,0.0206,0.2959,0.170617,34.533,-403.174603,-403.165306,-403.164361,-403.208556,9
64383,CC1(C)COCC1C#C,1.2853,83.57,-0.2471,0.0444,0.2914,0.181011,36.531,-387.067739,-387.058075,-387.057131,-387.101906,9
64384,CC1(C)COCC1C#N,3.0717,78.35,-0.2721,0.027,0.2991,0.171177,34.158,-403.174913,-403.165839,-403.164895,-403.209057,9
64385,CC1(C)OCCC1C#C,0.8953,83.75,-0.2448,0.0471,0.2918,0.180803,36.736,-387.074704,-387.065022,-387.064078,-387.10885,9
64386,CC1(C)OCCC1C#N,2.9354,78.49,-0.2641,0.0277,0.2918,0.170611,34.628,-403.18288,-403.173566,-403.172622,-403.216851,9
64387,CC1(C)OCOC1C#C,1.0539,76.41,-0.2499,0.03,0.2798,0.156724,35.014,-422.99618,-422.986779,-422.985835,-423.030368,9
64388,CC1(C)OCOC1C#N,3.8931,71.42,-0.2724,0.0137,0.2862,0.146349,33.073,-439.102313,-439.093226,-439.092282,-439.136163,9
64389,CC1(O)CCCC1C#C,1.5195,83.79,-0.2553,0.0548,0.3102,0.181279,36.936,-387.077117,-387.067627,-387.066683,-387.111747,9
64390,CC1(O)CCCC1C#N,4.2425,78.52,-0.2811,0.036,0.3171,0.171096,34.803,-403.186609,-403.177488,-403.176544,-403.22093,9
64391,CC1(O)CCNC1C#N,3.988,74.31,-0.2468,0.0229,0.2697,0.159935,34.113,-419.222641,-419.213619,-419.212675,-419.256181,9
64392,CC1(O)CCOC1C#C,1.0414,76.69,-0.2461,0.0276,0.2737,0.157196,35.329,-422.994245,-422.984844,-422.9839,-423.028557,9
64393,CC1(O)CCOC1C#N,3.6184,71.37,-0.2723,0.018,0.2903,0.146695,33.459,-439.101971,-439.092936,-439.091992,-439.13573,9
64394,CC1(O)COCC1C#C,1.9151,76.65,-0.248,0.0472,0.2952,0.157593,35.137,-422.993592,-422.984393,-422.983449,-423.027582,9
64395,CC1(O)COCC1C#N,3.4014,71.53,-0.2669,0.0269,0.2938,0.147289,33.077,-439.101496,-439.092635,-439.091691,-439.13538,9
64396,CC1(C)CCCC1C=O,2.8784,85.54,-0.2433,-0.0188,0.2245,0.205189,36.688,-388.32398,-388.314318,-388.313374,-388.359817,9
64397,CC1(CCCN1C=O)C,4.2701,82.91,-0.2339,0.0329,0.2668,0.194543,35.687,-404.400302,-404.390929,-404.389985,-404.434208,9
64398,CC1(C)CCOC1C=O,3.0386,77.82,-0.236,-0.0262,0.2098,0.181092,35.183,-424.244358,-424.234921,-424.233977,-424.278379,9
64399,CC1(C)COCC1C=O,1.6485,78.5,-0.2531,-0.0285,0.2246,0.181297,35.116,-424.243909,-424.234433,-424.233488,-424.278576,9
64400,CC1(C)OCCC1C=O,1.8497,79.01,-0.2508,-0.0268,0.224,0.180821,35.395,-424.251152,-424.241601,-424.240657,-424.2866,9
64401,CC1(C)OCOC1C=O,3.085,71.3,-0.2462,-0.0314,0.2149,0.156735,33.784,-460.173364,-460.16405,-460.163106,-460.207557,9
64402,CC1(O)CCCC1C=O,3.4988,78.74,-0.2468,-0.0201,0.2267,0.181334,35.657,-424.253824,-424.244418,-424.243474,-424.288311,9
64403,CC1(O)CCOC1C=O,3.657,71.34,-0.2469,-0.0311,0.2158,0.157004,34.267,-460.173935,-460.164702,-460.163758,-460.208148,9
64404,CC1(O)COCC1C=O,1.5794,71.6,-0.2459,-0.0284,0.2176,0.157355,34.045,-460.171638,-460.162358,-460.161414,-460.206272,9
64405,CC1(C)CCCC2CC12,0.1775,91.3,-0.2603,0.078,0.3383,0.230852,36.975,-352.370178,-352.361177,-352.360233,-352.40299,9
64406,CC1(C)CCCC2OC12,1.706,84.28,-0.2559,0.0782,0.3341,0.206625,35.478,-388.30199,-388.293135,-388.292191,-388.334797,9
64407,CC1(C)CCCN2CC12,1.4024,88.08,-0.2134,0.0772,0.2905,0.218982,36.086,-368.40319,-368.394315,-368.393371,-368.435957,9
64408,CC1(C)CCOC2CC12,1.3759,84.63,-0.2371,0.08,0.3171,0.206507,35.539,-388.287817,-388.279066,-388.278121,-388.320426,9
64409,CC1(C)COCC2CC12,1.2226,84.36,-0.2438,0.0761,0.3199,0.206846,35.367,-388.289108,-388.280346,-388.279401,-388.321718,9
64410,CC1(C)COCC2CN12,1.2469,81.34,-0.2173,0.077,0.2943,0.194727,34.651,-404.324491,-404.315834,-404.31489,-404.357024,9
64411,CC1(C)COCC2NC12,1.9591,81.21,-0.2409,0.0681,0.309,0.195472,34.595,-404.334715,-404.326042,-404.325098,-404.367308,9
64412,CC1(C)COCC2OC12,1.0563,77.41,-0.2509,0.0798,0.3307,0.182509,33.933,-424.219285,-424.210641,-424.209697,-424.251929,9
64413,CC1(C)OCCC2CC12,1.2456,84.68,-0.2415,0.0803,0.3218,0.206547,35.66,-388.294709,-388.285859,-388.284915,-388.327563,9
64414,CC1(C)OCCC2NC12,2.4711,81.58,-0.2399,0.0698,0.3097,0.195162,34.819,-404.337798,-404.329112,-404.328168,-404.370439,9
64415,CC1(C)OCCC2OC12,2.2402,77.72,-0.2514,0.08,0.3314,0.182297,34.115,-424.222654,-424.214014,-424.21307,-424.25532,9
64416,CC1(C)OCCN2CC12,0.5201,81.47,-0.2185,0.0852,0.3037,0.194664,34.761,-404.326985,-404.318256,-404.317312,-404.359806,9
64417,CC1(C)OCOC2CC12,1.9162,77.59,-0.2482,0.0815,0.3297,0.182506,34.047,-424.218684,-424.210171,-424.209227,-424.25116,9
64418,CC1(O)CCCC2CC12,1.1717,84.41,-0.2564,0.0708,0.3272,0.207131,35.843,-388.30084,-388.2921,-388.291156,-388.333381,9
64419,CC1(O)CCCC2NC12,0.3133,81.16,-0.2412,0.0738,0.315,0.195764,35.064,-404.346674,-404.338014,-404.33707,-404.379223,9
64420,CC1(O)CCCC2OC12,1.6094,77.38,-0.2597,0.0684,0.3281,0.182803,34.409,-424.231143,-424.222504,-424.221559,-424.263756,9
64421,CC1(O)CCCN2CC12,2.6371,81.25,-0.2157,0.0649,0.2807,0.19518,34.985,-404.333427,-404.324805,-404.323861,-404.365906,9
64422,CC1(O)CCOC2CC12,1.9671,77.7,-0.2374,0.0671,0.3045,0.182821,34.414,-424.217724,-424.209223,-424.208279,-424.2501,9
64423,CC1(O)COCC2CC12,1.9465,77.2,-0.2448,0.0755,0.3203,0.18347,33.972,-424.220626,-424.212221,-424.211277,-424.252948,9
64424,CC1(O)COCC2NC12,2.1343,74.03,-0.2465,0.0663,0.3127,0.17216,33.129,-440.265637,-440.25736,-440.256416,-440.297899,9
64425,CC1(O)COCC2OC12,1.0235,70.25,-0.2554,0.0753,0.3306,0.159226,32.431,-460.148975,-460.140753,-460.139809,-460.181256,9
64426,CC1(CC=CCCO1)C,0.9016,86.98,-0.2282,0.0173,0.2455,0.205693,36.703,-388.302874,-388.293618,-388.292674,-388.336098,9
64427,CC1(CCCC=CC1)C,0.2348,93.48,-0.2332,0.022,0.2552,0.230042,37.939,-352.379438,-352.369984,-352.36904,-352.412816,9
64428,CC1(CCCN=CO1)C,2.404,83.15,-0.2371,0.0205,0.2577,0.194463,35.528,-404.368237,-404.359088,-404.358144,-404.401712,9
64429,CC1(CCOC=NC1)C,2.1824,82.71,-0.239,0.0154,0.2544,0.19476,35.363,-404.361485,-404.352341,-404.351396,-404.394941,9
64430,CC1(CN=COCO1)C,1.588,75.64,-0.2446,0.0088,0.2534,0.170857,33.852,-440.291981,-440.283137,-440.282193,-440.325118,9
64431,CC1(CC=CCOC1)C,1.2085,86.99,-0.2415,0.0165,0.258,0.205912,36.361,-388.29741,-388.288092,-388.287148,-388.331166,9
64432,CC1(OCCN=CO1)C,1.7914,76.29,-0.2409,0.0158,0.2568,0.17036,34.049,-440.296991,-440.288135,-440.28719,-440.330197,9
64433,CC1(O)CCCC=CC1,1.6091,86.49,-0.2416,0.0098,0.2514,0.206717,36.568,-388.311313,-388.302192,-388.301248,-388.344439,9
64434,CC1(O)CCOC=NC1,1.8301,76.08,-0.2378,0.0194,0.2572,0.170842,34.411,-440.292295,-440.283222,-440.282278,-440.325898,9
64435,CC1(O)COCC=CC1,0.2795,79.8,-0.2427,0.0157,0.2584,0.182207,35.286,-424.226157,-424.217062,-424.216118,-424.25965,9
64436,CC1(CCCCC1=O)C,2.8057,84.9,-0.2312,-0.0087,0.2225,0.206282,36.479,-388.341999,-388.332696,-388.331751,-388.375427,9
64437,CC1(CCCNC1=O)C,3.5945,82.16,-0.234,0.0343,0.2683,0.195686,35.698,-404.410401,-404.401198,-404.400254,-404.443961,9
64438,CC1(C)CCCOC1=N,2.8905,82.92,-0.2542,0.0233,0.2774,0.195099,35.542,-404.379682,-404.370558,-404.369614,-404.41309,9
64439,CC1(CCCOC1=O)C,4.1837,78.1,-0.255,0.0147,0.2697,0.182819,34.682,-424.281462,-424.272406,-424.271462,-424.315069,9
64440,CC1(CCNCC1=O)C,3.1398,81.72,-0.2207,-0.0114,0.2093,0.194748,35.87,-404.376812,-404.367548,-404.366604,-404.41034,9
64441,CC1(CCOCC1=O)C,2.7411,77.98,-0.2293,-0.0205,0.2089,0.181935,35.087,-424.254914,-424.245729,-424.244784,-424.288507,9
64442,CC1(COCCC1=O)C,1.5253,78.18,-0.2392,-0.0163,0.2229,0.182304,34.902,-424.260417,-424.25133,-424.250385,-424.293737,9
64443,CC1(C)COCOC1=N,1.693,75.64,-0.264,0.0144,0.2784,0.171331,33.836,-440.304248,-440.295394,-440.29445,-440.337417,9
64444,CC1(COCOC1=O)C,3.2177,70.92,-0.2653,0.0047,0.27,0.159013,32.996,-460.205446,-460.196641,-460.195697,-460.238773,9
64445,CC1(C(=O)CCCN1)C,3.1117,81.91,-0.2201,-0.0104,0.2096,0.194513,36.126,-404.380908,-404.371631,-404.370686,-404.414394,9
64446,CC1(C(=O)NCCN1)C,3.604,79.19,-0.2259,0.0345,0.2604,0.184178,35.215,-420.450148,-420.441084,-420.440139,-420.483463,9
64447,CC1(C)NCCOC1=N,3.0367,79.92,-0.2292,0.0249,0.2542,0.183572,35.045,-420.418849,-420.409817,-420.408872,-420.452284,9
64448,CC1(C(=O)OCCN1)C,4.2754,75.14,-0.2368,0.0145,0.2513,0.171304,34.17,-440.321289,-440.312365,-440.311421,-440.354665,9
64449,CC1(C(=O)CCCO1)C,2.565,78.36,-0.2286,-0.0178,0.2108,0.181634,35.35,-424.262017,-424.252782,-424.251838,-424.295688,9
64450,CC1(C(=O)NCCO1)C,3.2138,75.56,-0.2342,0.0297,0.2639,0.171235,34.502,-440.33172,-440.322693,-440.321749,-440.365087,9
64451,CC1(C)OCCOC1=N,2.5086,76.47,-0.2506,0.0218,0.2724,0.170544,34.341,-440.300339,-440.29131,-440.290366,-440.334172,9
64452,CC1(C(=O)OCCO1)C,3.2876,71.57,-0.2515,0.009,0.2605,0.158396,33.417,-460.202752,-460.193883,-460.192939,-460.236125,9
64453,CC1(C(=O)COCO1)C,1.7071,70.94,-0.2367,-0.0313,0.2054,0.157634,33.691,-460.181888,-460.172877,-460.171933,-460.215743,9
64454,CC1(N)COCOC1=O,2.534,67.86,-0.2443,0.0016,0.2459,0.148378,32.395,-476.251719,-476.243142,-476.242198,-476.28477,9
64455,CC1(O)CCCCC1=O,1.5302,78.17,-0.23,-0.0163,0.2137,0.182527,35.382,-424.271445,-424.262365,-424.261421,-424.304752,9
64456,CC1(O)CCCNC1=O,3.2223,75.31,-0.2395,0.0251,0.2646,0.172342,34.216,-440.340582,-440.331782,-440.330838,-440.373844,9
64457,CC1(O)CCCOC1=N,3.2408,75.65,-0.2565,0.0206,0.2771,0.171602,34.073,-440.309977,-440.301243,-440.300299,-440.343102,9
64458,CC1(O)CCCOC1=O,3.8267,70.73,-0.2626,0.0047,0.2673,0.159454,33.137,-460.210581,-460.201968,-460.201024,-460.243677,9
64459,CC1(O)CCNCC1=O,1.84,74.91,-0.2199,-0.0192,0.2007,0.171254,34.638,-440.30556,-440.296599,-440.295655,-440.338859,9
64460,CC1(O)CCOCC1=O,1.7359,71.27,-0.2297,-0.0279,0.2018,0.158471,33.817,-460.183534,-460.174682,-460.173737,-460.216823,9
64461,CC1(O)COCCC1=O,3.0489,70.64,-0.2554,-0.0297,0.2257,0.158518,33.468,-460.183454,-460.174659,-460.173715,-460.216976,9
64462,CC1(O)COCOC1=N,2.5441,68.42,-0.2637,0.013,0.2767,0.147718,32.406,-476.230974,-476.222482,-476.221537,-476.264046,9
64463,CC1(O)COCOC1=O,3.2795,63.61,-0.2728,-0.0037,0.269,0.135537,31.473,-496.130851,-496.122463,-496.121519,-496.164017,9
64464,CC1(CCCCC=C1)C,0.2887,94.26,-0.2347,0.0253,0.26,0.230196,37.876,-352.378212,-352.36872,-352.367775,-352.412061,9
64465,CC1(CCCOC=N1)C,2.0516,83.91,-0.2356,0.0258,0.2614,0.194715,35.421,-404.364731,-404.355627,-404.354683,-404.398304,9
64466,CC1(CCOCC=C1)C,1.194,88.14,-0.2397,0.024,0.2636,0.206124,36.278,-388.295473,-388.286235,-388.285291,-388.329027,9
64467,CC1(COCCC=C1)C,0.9551,87.77,-0.2334,0.0217,0.2551,0.206447,36.18,-388.299393,-388.290236,-388.289291,-388.332644,9
64468,CC1(COCOC=N1)C,1.3041,76.52,-0.2439,0.0158,0.2597,0.171233,33.543,-440.292579,-440.283861,-440.282917,-440.325612,9
64469,CC1(C=CCCCO1)C,1.089,88.55,-0.2369,0.0274,0.2644,0.205804,36.6,-388.301647,-388.292323,-388.291379,-388.335268,9
64470,CC1(C=CCOCO1)C,2.0442,81.47,-0.2445,0.0192,0.2637,0.181972,34.865,-424.226334,-424.217301,-424.216357,-424.259753,9
64471,CC1(O)CCCCC=C1,1.0566,86.97,-0.2395,0.0094,0.2489,0.206564,36.829,-388.308546,-388.29934,-388.298396,-388.341678,9
64472,CC1(O)CCOCC=C1,1.7125,81.11,-0.2449,0.0062,0.251,0.182281,35.301,-424.224645,-424.215535,-424.214591,-424.258267,9
64473,CC1(O)COCCC=C1,2.3239,80.78,-0.2365,0.0042,0.2407,0.182102,35.41,-424.224446,-424.215222,-424.214278,-424.258517,9
64474,CC1(CCCCCC1)C,0.1127,94.66,-0.2892,0.0694,0.3586,0.254168,39.31,-353.582704,-353.572978,-353.572034,-353.616245,9
64475,CC1(CCCCCO1)C,1.0774,88.58,-0.2393,0.0783,0.3176,0.229579,38.092,-389.512944,-389.503442,-389.502498,-389.546295,9
64476,CC1(CCCCOC1)C,1.154,88.2,-0.2421,0.0737,0.3158,0.230175,37.699,-389.504072,-389.494495,-389.493551,-389.538007,9
64477,CC1(CCCOCC1)C,1.1872,88.27,-0.241,0.0742,0.3152,0.230072,37.775,-389.503818,-389.49435,-389.493406,-389.537223,9
64478,CC1(CCCOCO1)C,2.1412,81.43,-0.2511,0.0757,0.3268,0.205956,36.286,-425.438092,-425.428902,-425.427958,-425.47135,9
64479,CC1(CCOCCO1)C,0.7141,81.62,-0.238,0.0767,0.3147,0.205737,36.515,-425.42758,-425.418336,-425.417392,-425.460682,9
64480,CC1(CCOCOC1)C,2.1264,80.95,-0.2526,0.0697,0.3223,0.206477,36.011,-425.431101,-425.421914,-425.42097,-425.464303,9
64481,CC1(COCCCO1)C,1.5394,82.06,-0.2424,0.0789,0.3213,0.20574,36.386,-425.430504,-425.421277,-425.420333,-425.463778,9
64482,CC1(COCCOC1)C,1.6016,81.72,-0.2446,0.0746,0.3193,0.205983,36.198,-425.423334,-425.414026,-425.413082,-425.456739,9
64483,CC1(OCCCCO1)C,0.6673,82.0,-0.2404,0.0921,0.3325,0.205253,36.824,-425.446028,-425.436647,-425.435702,-425.479382,9
64484,CC1(CCCCCC1)O,1.2244,87.88,-0.2577,0.0593,0.317,0.230304,38.302,-389.514466,-389.504842,-389.503898,-389.548106,9
64485,CC1(O)CCCCOC1,1.9302,81.1,-0.2484,0.0689,0.3173,0.206959,36.242,-425.436283,-425.427091,-425.426147,-425.469813,9
64486,CC1(O)CCCOCC1,1.3675,81.5,-0.2402,0.0648,0.305,0.20628,36.744,-425.436522,-425.427218,-425.426274,-425.469821,9
64487,CC1(O)CCOCOC1,2.5367,73.85,-0.2557,0.0694,0.3251,0.183112,34.599,-461.363747,-461.35488,-461.353936,-461.396738,9
64488,CC1(COCCOC1)O,2.6669,74.6,-0.2443,0.0697,0.314,0.182728,34.787,-461.355094,-461.346184,-461.34524,-461.388064,9
64489,CC1(C2CC1C2)N1CC1,1.0705,87.15,-0.2209,0.0898,0.3107,0.194987,33.178,-367.119858,-367.111689,-367.110744,-367.152434,9
64490,CC1(C2CC1O2)N1CC1,1.8115,79.33,-0.2243,0.0836,0.3079,0.170066,32.365,-403.03534,-403.027164,-403.02622,-403.067891,9
64491,CC1(C2CC2)C2CC1C2,0.1858,89.27,-0.268,0.0917,0.3596,0.206932,34.073,-351.082492,-351.074141,-351.073196,-351.115153,9
64492,CC1(C2CC2)C2CC1O2,1.7687,82.77,-0.2352,0.0854,0.3206,0.182331,33.093,-386.99982,-386.991534,-386.99059,-387.032821,9
64493,CC1(C2CO2)C2CC1C2,1.6678,82.35,-0.2604,0.0906,0.351,0.182783,32.414,-387.007569,-386.999373,-386.998429,-387.040343,9
64494,CC1(C2CO2)C2CC1O2,2.2953,75.36,-0.2403,0.0812,0.3215,0.158486,31.3,-422.924199,-422.91623,-422.915286,-422.956691,9
64495,CC1(C2CO2)C2CN1C2,2.1154,78.82,-0.2268,0.0781,0.3049,0.171114,31.67,-403.033392,-403.02527,-403.024326,-403.066138,9
64496,OC1(C2CC2)C2CC1C2,1.2685,83.03,-0.2559,0.0718,0.3277,0.183449,32.804,-387.0184,-387.010371,-387.009427,-387.050988,9
64497,OC1(C2CC2)C2CC1O2,1.6733,75.9,-0.2359,0.0573,0.2932,0.158518,31.897,-422.934459,-422.926473,-422.925529,-422.966943,9
64498,OC1(C2CN2)C2CC1C2,1.2698,78.59,-0.2382,0.0668,0.305,0.172517,31.575,-403.058184,-403.050338,-403.049394,-403.091119,9
64499,OC1(C2CN2)C2CC1O2,2.4434,72.05,-0.2378,0.0407,0.2785,0.147409,30.931,-438.972973,-438.965059,-438.964115,-439.005524,9
64500,OC1(C2CO2)C2CC1C2,1.5494,75.17,-0.2588,0.068,0.3268,0.159357,31.119,-422.940009,-422.932194,-422.93125,-422.972333,9
64501,OC1(C2CO2)C2CC1O2,0.8638,68.42,-0.2439,0.0691,0.313,0.135274,29.491,-458.861099,-458.853683,-458.852739,-458.892953,9
64502,CC1(C2CC2)C2CCC12,0.214,89.91,-0.2393,0.0887,0.3281,0.206491,34.949,-351.111026,-351.102254,-351.10131,-351.144455,9
64503,CC1(C2CC2)C2COC12,1.7138,81.93,-0.2303,0.0784,0.3088,0.182366,33.375,-387.028121,-387.019621,-387.018677,-387.061072,9
64504,CC1(C2CCC12)N1CC1,1.1295,86.33,-0.2155,0.0943,0.3097,0.19444,34.129,-367.144382,-367.135828,-367.134884,-367.177137,9
64505,CC1(C2CO2)C2CCC12,1.4816,82.2,-0.25,0.0874,0.3374,0.182384,33.235,-387.036701,-387.028166,-387.027222,-387.069685,9
64506,CC1(C2CO2)C2CCN12,2.6797,78.73,-0.23,0.0801,0.3101,0.170815,32.326,-403.07547,-403.067098,-403.066154,-403.10838,9
64507,CC1(C2CO2)C2COC12,2.6986,74.84,-0.2394,0.0718,0.3113,0.158238,31.671,-422.949699,-422.94132,-422.940376,-422.983294,9
64508,CC1(C2COC12)N1CC1,2.3386,78.99,-0.218,0.0777,0.2957,0.170242,32.613,-403.059214,-403.050843,-403.049899,-403.092006,9
64509,OC1(C2CC2)C2CCC12,1.2963,82.93,-0.2411,0.0672,0.3083,0.182699,33.777,-387.042869,-387.034353,-387.033409,-387.07587,9
64510,OC1(C2CC2)C2COC12,1.5369,75.55,-0.2258,0.0604,0.2861,0.159031,31.768,-422.95797,-422.949909,-422.948965,-422.990579,9
64511,OC1(C2CN2)C2CCC12,2.4272,79.2,-0.2336,0.0571,0.2907,0.171818,32.623,-403.084342,-403.076048,-403.075104,-403.117103,9
64512,OC1(C2CN2)C2COC12,1.7517,71.79,-0.2285,0.0508,0.2793,0.147945,30.767,-438.998783,-438.990864,-438.98992,-439.031303,9
64513,OC1(C2CO2)C2CCC12,1.7173,75.08,-0.2477,0.0641,0.3117,0.158762,32.014,-422.964188,-422.955925,-422.954981,-422.996958,9
64514,OC1(C2CO2)C2COC12,2.0572,68.66,-0.2345,0.0601,0.2946,0.135053,30.059,-458.877482,-458.869668,-458.868724,-458.909854,9
64515,CC1(C=O)C2C3C1CN23,2.7414,74.54,-0.2399,-0.0274,0.2126,0.147018,30.207,-401.884044,-401.876247,-401.875303,-401.916215,9
64516,CC1(C=O)C2C3CC1C23,3.0692,79.03,-0.2383,-0.0144,0.2239,0.159046,30.99,-385.850566,-385.842702,-385.841758,-385.882799,9
64517,CC1(C=O)C2C3CC1N23,2.9469,75.09,-0.2438,-0.0232,0.2207,0.147632,30.031,-401.898765,-401.890992,-401.890048,-401.930971,9
64518,CC1(C=O)C2C3CN1C23,3.4093,75.26,-0.2353,-0.0223,0.213,0.146988,30.332,-401.877582,-401.869809,-401.868865,-401.909813,9
64519,CC1(C=O)C2C3OC1C23,2.0517,71.18,-0.2411,-0.0271,0.214,0.134212,29.802,-421.762736,-421.754963,-421.754018,-421.794974,9
64520,CC1(C=O)C2CC3C2N13,2.3792,74.7,-0.246,-0.0266,0.2194,0.146819,30.303,-401.887488,-401.879612,-401.878668,-401.920024,9
64521,OC1(C=O)C2C3C1CN23,1.5099,68.2,-0.2417,-0.0513,0.1904,0.123936,28.505,-437.810933,-437.803683,-437.802738,-437.842615,9
64522,OC1(C=O)C2C3CC1C23,2.6435,72.5,-0.2563,-0.0328,0.2236,0.136092,29.079,-421.786242,-421.779029,-421.778085,-421.817695,9
64523,OC1(C=O)C2C3CC1N23,1.4638,68.64,-0.2602,-0.0415,0.2187,0.124646,28.086,-437.8335,-437.826387,-437.825443,-437.864926,9
64524,OC1(C=O)C2C3OC1C23,3.2773,65.67,-0.246,-0.0405,0.2055,0.111581,27.723,-457.695146,-457.688146,-457.687202,-457.726476,9
64525,CC1(C=O)C2C3CC2C13,2.5168,80.0,-0.2414,-0.022,0.2193,0.158217,30.925,-385.823357,-385.815408,-385.814463,-385.855718,9
64526,CC1(C=O)C2C3CC2N13,2.2377,76.44,-0.2414,-0.0314,0.21,0.146229,30.372,-401.855573,-401.847637,-401.846693,-401.888099,9
64527,CC1(C=O)C2C3CN2C13,3.5082,76.8,-0.2316,-0.0249,0.2067,0.146756,30.13,-401.855223,-401.847412,-401.846468,-401.887482,9
64528,CC1(C=O)C2C3OC2C13,3.1306,71.97,-0.2391,-0.0354,0.2037,0.133569,29.826,-421.735676,-421.727801,-421.726857,-421.768559,9
64529,OC1(C=O)C2C3CC2C13,2.4541,73.75,-0.2609,-0.0388,0.2221,0.135536,28.991,-421.756825,-421.749556,-421.748612,-421.788422,9
64530,OC1(C=O)C2C3CN2C13,2.1938,70.12,-0.244,-0.043,0.201,0.123768,28.214,-437.786175,-437.779008,-437.778064,-437.817703,9
64531,OC1(C=O)C2C3OC2C13,1.0088,66.05,-0.2447,-0.0474,0.1973,0.110892,27.894,-457.667592,-457.660477,-457.659533,-457.699137,9
64532,CC1(C=O)C2C3CC3C12,3.195,80.01,-0.2237,-0.0205,0.2032,0.158662,31.843,-385.820717,-385.812723,-385.811779,-385.852949,9
64533,CC1(C=O)C2C3CC3N12,3.3812,76.41,-0.2311,-0.0284,0.2028,0.146623,31.143,-401.858147,-401.850219,-401.849275,-401.890394,9
64534,CC1(C=O)C2C3CN3C12,2.3057,77.44,-0.2392,-0.0284,0.2108,0.146936,30.926,-401.858556,-401.850692,-401.849748,-401.890709,9
64535,CC1(C=O)C2C3NC3C12,4.5719,76.55,-0.2209,-0.0196,0.2013,0.146667,31.209,-401.861087,-401.853115,-401.852171,-401.893399,9
64536,CC1(C=O)C2C3OC3C12,3.6614,72.36,-0.2452,-0.027,0.2183,0.133914,30.443,-421.746874,-421.738978,-421.738034,-421.779192,9
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64646,OC1(C=CNC1=O)C#N,5.8185,64.62,-0.2492,-0.0522,0.1969,0.08858,29.632,-452.778005,-452.769823,-452.768879,-452.810874,9
64647,CC1(CC#C)C2CC1C2,0.636,88.19,-0.2568,0.057,0.3138,0.181965,34.634,-349.865504,-349.856774,-349.85583,-349.898892,9
64648,CC1(CC#C)C2CC1O2,1.8933,80.94,-0.2397,0.0535,0.2931,0.157182,33.667,-385.783748,-385.775121,-385.774177,-385.81693,9
64649,CC1(CC#N)C2CC1C2,3.9936,83.11,-0.3044,0.0376,0.342,0.171852,32.468,-365.974778,-365.966432,-365.965487,-366.008039,9
64650,CC1(CC#N)C2CC1O2,4.2062,75.89,-0.256,0.0336,0.2896,0.146955,31.53,-401.892963,-401.884713,-401.883768,-401.926001,9
64651,CC1(CC#N)C2CN1C2,5.2909,79.84,-0.2406,0.0334,0.274,0.16003,31.766,-381.997,-381.988653,-381.987709,-382.030672,9
64652,NC1(CC#N)C2CC1O2,3.367,72.49,-0.2466,0.027,0.2736,0.135987,31.066,-417.941351,-417.933256,-417.932312,-417.974156,9
64653,OC1(CC#C)C2CC1C2,1.0923,81.36,-0.2553,0.044,0.2993,0.158584,33.15,-385.801075,-385.792819,-385.791875,-385.833793,9
64654,OC1(CC#C)C2CC1O2,1.2504,74.15,-0.2403,0.0395,0.2799,0.133781,32.124,-421.717233,-421.709063,-421.708118,-421.749902,9
64655,OC1(CC#N)C2CC1C2,4.4988,75.72,-0.2734,0.0398,0.3132,0.147768,31.523,-401.906377,-401.898116,-401.897172,-401.939676,9
64656,OC1(CC#N)C2CC1N2,2.0523,72.82,-0.2499,0.0183,0.2681,0.136421,30.652,-417.941807,-417.933884,-417.93294,-417.97449,9
64657,OC1(CC#N)C2CC1O2,2.4973,69.03,-0.2564,0.0207,0.2771,0.123349,30.171,-437.824512,-437.816645,-437.815701,-437.857105,9
64658,CC1(CC#C)C2CCC12,0.7172,88.05,-0.2534,0.0542,0.3076,0.181365,35.535,-349.894178,-349.885054,-349.88411,-349.927774,9
64659,CC1(CC#C)C2COC12,1.7322,80.8,-0.2352,0.0494,0.2847,0.157266,33.955,-385.809433,-385.800544,-385.799599,-385.842916,9
64660,CC1(CC#N)C2CCC12,4.0825,82.95,-0.2674,0.035,0.3024,0.171163,33.413,-366.003308,-365.994557,-365.993612,-366.036749,9
64661,CC1(CC#N)C2CCN12,5.0152,79.36,-0.2434,0.0349,0.2783,0.159475,32.597,-382.042245,-382.033629,-382.032685,-382.075608,9
64662,CC1(CC#N)C2COC12,4.5821,75.75,-0.2488,0.0294,0.2782,0.147047,31.839,-401.917563,-401.909048,-401.908104,-401.950884,9
64663,NC1(CC#N)C2COC12,3.8866,72.14,-0.2317,0.0238,0.2555,0.136167,31.331,-417.962123,-417.95374,-417.952795,-417.995325,9
64664,OC1(CC#C)C2CCC12,1.0888,80.92,-0.2452,0.0443,0.2895,0.157853,34.136,-385.824117,-385.815335,-385.81439,-385.857421,9
64665,OC1(CC#C)C2COC12,1.2807,72.5,-0.2366,0.044,0.2805,0.13397,32.328,-421.73682,-421.728426,-421.727482,-421.769794,9
64666,OC1(CC#N)C2CCC12,3.269,75.83,-0.2637,0.0264,0.2901,0.147535,32.129,-401.932189,-401.923733,-401.922788,-401.965394,9
64667,OC1(CC#N)C2COC12,4.8358,68.37,-0.2541,0.0298,0.2839,0.123502,30.412,-437.84393,-437.83578,-437.834836,-437.876978,9
64668,CC1(CC#C)CC(=N)O1,2.6828,79.35,-0.2596,0.0259,0.2855,0.145166,34.446,-401.925001,-401.91585,-401.914905,-401.959029,9
64669,CC1(CC(=O)C1)CC#C,2.6434,81.33,-0.2425,-0.0216,0.2209,0.155676,35.674,-385.8714,-385.861945,-385.861001,-385.906051,9
64670,CC1(CC#C)CC(=O)N1,3.6193,78.26,-0.2483,0.0322,0.2806,0.145217,34.938,-401.946219,-401.9369,-401.935956,-401.980566,9
64671,CC1(CC#C)CC(=O)O1,4.1047,74.15,-0.2728,0.0091,0.2819,0.133185,33.404,-421.829334,-421.820372,-421.819428,-421.863197,9
64672,CC1(CC#N)CC(=N)O1,3.6075,74.3,-0.2759,0.0118,0.2877,0.134911,32.355,-418.031824,-418.023046,-418.022101,-418.065691,9
64673,CC1(CC(=O)C1)CC#N,3.2531,76.19,-0.2548,-0.0341,0.2207,0.145413,33.593,-401.978983,-401.969875,-401.968931,-402.013607,9
64674,CC1(CC#N)CC(=O)N1,3.3767,73.27,-0.2617,0.0152,0.2768,0.134939,32.858,-418.053307,-418.044358,-418.043414,-418.087482,9
64675,CC1(CC#N)CC(=O)O1,5.1757,69.15,-0.2883,-0.0048,0.2835,0.12293,31.322,-437.935444,-437.926855,-437.925911,-437.969132,9
64676,C#CCC1(CC(=O)C1)O,2.8289,74.34,-0.2435,-0.024,0.2195,0.132229,34.263,-421.800088,-421.791031,-421.790087,-421.834189,9
64677,C1C(=O)CC1(CC#N)O,1.7699,69.23,-0.2572,-0.0372,0.22,0.121792,32.315,-437.906293,-437.897542,-437.896598,-437.940349,9
64678,CC1(CC#C)CC1C#C,0.3097,89.09,-0.2428,0.0327,0.2755,0.155579,37.329,-348.680591,-348.67067,-348.669726,-348.715179,9
64679,CC1(CC#C)CC1C#N,3.8715,83.23,-0.2757,0.0158,0.2915,0.145439,35.108,-364.788643,-364.779117,-364.778173,-364.823041,9
64680,CC1(CC#C)NC1C#C,1.5819,85.58,-0.2469,0.0253,0.2722,0.144127,36.426,-364.72057,-364.710777,-364.709833,-364.755202,9
64681,CC1(CC#C)NC1C#N,4.6153,79.78,-0.2752,0.0076,0.2828,0.133816,34.332,-380.826909,-380.817477,-380.816533,-380.861384,9
64682,CC1(CC#C)OC1C#C,1.8607,81.81,-0.258,0.0152,0.2733,0.131261,35.76,-384.604269,-384.594538,-384.593593,-384.638881,9
64683,CC1(CC#C)OC1C#N,3.7029,76.13,-0.2784,-0.0073,0.2711,0.120919,33.691,-400.708452,-400.699077,-400.698133,-400.742898,9
64684,CC1(CC#N)CC1C#C,3.2504,83.74,-0.2559,0.0158,0.2717,0.145374,35.193,-364.788753,-364.779206,-364.778262,-364.823189,9
64685,CC1(CC#N)CC1C#N,2.2539,77.96,-0.3023,-0.0012,0.3011,0.135171,33.039,-380.895373,-380.886206,-380.885262,-380.929624,9
64686,CC1(CC#N)NC1C#C,3.8123,80.36,-0.2603,0.0076,0.268,0.133822,34.35,-380.827592,-380.818166,-380.817222,-380.862046,9
64687,CC1(CC#N)NC1C#N,3.4565,74.62,-0.2916,-0.0098,0.2817,0.123449,32.319,-396.932428,-396.923349,-396.922405,-396.966727,9
64688,CC1(CC#N)OC1C#C,4.6001,76.58,-0.2757,0.0012,0.2769,0.120979,33.661,-400.711411,-400.702047,-400.701103,-400.745881,9
64689,CC1(CC#N)OC1C#N,3.2718,70.96,-0.3138,-0.0216,0.2922,0.110589,31.648,-416.813972,-416.804954,-416.804009,-416.848273,9
64690,NC1(CC#N)CC1C#N,2.955,74.8,-0.2733,-0.0015,0.2718,0.124233,32.627,-396.939799,-396.9308,-396.929856,-396.973848,9
64691,OC1(CC#C)CC1C#C,1.7832,82.19,-0.2427,0.0286,0.2712,0.131939,35.979,-384.60373,-384.594162,-384.593218,-384.638001,9
64692,OC1(CC#C)CC1C#N,5.3318,76.43,-0.2769,0.0129,0.2898,0.121726,33.802,-400.711488,-400.702295,-400.701351,-400.7456,9
64693,OC1(CC#N)CC1C#C,2.5561,76.91,-0.2552,0.0114,0.2666,0.121574,33.974,-400.71095,-400.701696,-400.700752,-400.745142,9
64694,OC1(CC#N)CC1C#N,3.4358,71.2,-0.2998,-0.0048,0.295,0.111301,31.858,-416.817213,-416.808324,-416.80738,-416.851235,9
64695,CC1(CC#C)CC1C=O,2.8266,83.81,-0.2477,-0.0213,0.2264,0.155896,36.009,-385.859208,-385.849399,-385.848455,-385.894087,9
64696,CC1(CC#C)CN1C=O,3.4019,79.22,-0.2519,0.001,0.2529,0.14457,34.859,-401.913421,-401.903821,-401.902876,-401.948165,9
64697,CC1(CC#C)NC1C=O,2.8652,79.99,-0.2501,-0.031,0.2192,0.144326,35.229,-401.900407,-401.890699,-401.889755,-401.935339,9
64698,CC1(CC#C)OC1C=O,3.2108,76.35,-0.2619,-0.0467,0.2152,0.131453,34.419,-421.780763,-421.771177,-421.770232,-421.815432,9
64699,CC1(CC#N)CC1C=O,0.7952,78.46,-0.2596,-0.0337,0.2259,0.145633,33.929,-401.966682,-401.957232,-401.956287,-402.001428,9
64700,CC1(CC#N)CN1C=O,4.1249,74.26,-0.2649,-0.0111,0.2538,0.134254,32.804,-418.020461,-418.011213,-418.010269,-418.055077,9
64701,CC1(CC#N)NC1C=O,1.4062,74.73,-0.2622,-0.0435,0.2187,0.133995,33.189,-418.006774,-417.997418,-417.996474,-418.041556,9
64702,CC1(CC#N)OC1C=O,2.0583,71.16,-0.2743,-0.0572,0.2172,0.120995,32.578,-437.888881,-437.879563,-437.878619,-437.923731,9
64703,OC1(CC#C)CC1C=O,4.0729,76.58,-0.2449,-0.0183,0.2266,0.132191,34.691,-421.785662,-421.77619,-421.775246,-421.82026,9
64704,OC1(CC#N)CC1C=O,1.5533,71.34,-0.2573,-0.0312,0.226,0.12181,32.708,-437.892088,-437.882934,-437.88199,-437.926607,9
64705,CC1(CC#C)CC2CC12,0.6782,87.63,-0.2558,0.0525,0.3083,0.181181,35.64,-349.896232,-349.887189,-349.886245,-349.929549,9
64706,CC1(CC#C)CC2NC12,1.7678,84.26,-0.23,0.0527,0.2827,0.169612,34.946,-365.935325,-365.926374,-365.92543,-365.968639,9
64707,CC1(CC#C)CC2OC12,1.4479,80.01,-0.2535,0.0492,0.3026,0.156749,34.239,-385.819151,-385.810263,-385.809319,-385.852503,9
64708,CC1(CC#C)CN2CC12,1.533,83.74,-0.2339,0.0464,0.2803,0.169666,34.656,-365.932863,-365.92395,-365.923006,-365.966154,9
64709,CC1(CC#C)OC2CC12,1.9534,80.75,-0.2353,0.0498,0.2852,0.156615,34.397,-385.816792,-385.807908,-385.806964,-385.850096,9
64710,CC1(CC#N)CC2CC12,4.0648,82.46,-0.2691,0.0328,0.3019,0.170991,33.506,-366.005242,-365.996572,-365.995627,-366.038418,9
64711,CC1(CC#N)CC2CN12,3.5415,78.88,-0.2485,0.0306,0.2791,0.15923,32.734,-382.045748,-382.037186,-382.036241,-382.078876,9
64712,CC1(CC#N)CC2NC12,4.6687,79.17,-0.2423,0.033,0.2753,0.159435,32.802,-382.044061,-382.035493,-382.034549,-382.07722,9
64713,CC1(CC#N)CC2OC12,3.1625,75.03,-0.2682,0.0289,0.2971,0.146556,32.102,-401.927297,-401.918791,-401.917847,-401.960492,9
64714,CC1(CC#N)CN2CC12,3.7557,78.63,-0.2468,0.0261,0.2729,0.159438,32.548,-382.041063,-382.032516,-382.031572,-382.074222,9
64715,CC1(CC#N)OC2CC12,5.2192,75.64,-0.2518,0.0297,0.2814,0.146405,32.264,-401.925162,-401.916655,-401.915711,-401.958318,9
64716,NC1(CC#N)CC2NC12,5.7908,75.8,-0.2367,0.0345,0.2712,0.148589,32.305,-398.090442,-398.082025,-398.081081,-398.123503,9
64717,NC1(CC#N)CC2OC12,3.0652,71.84,-0.2537,0.0224,0.2761,0.135329,31.816,-417.96932,-417.960849,-417.959904,-418.002531,9
64718,NC1(CC#N)CN2CC12,3.1763,75.5,-0.2415,0.02,0.2615,0.148338,32.162,-398.087633,-398.079158,-398.078214,-398.120802,9
64719,OC1(CC#C)CC2CC12,1.2166,80.74,-0.2514,0.0415,0.2929,0.15764,34.241,-385.827618,-385.818891,-385.817947,-385.860788,9
64720,OC1(CC#C)CC2NC12,2.4278,77.43,-0.2307,0.0402,0.2709,0.146088,33.534,-401.861662,-401.853058,-401.852113,-401.894724,9
64721,OC1(CC#C)CC2OC12,2.8932,73.28,-0.2531,0.036,0.2891,0.13324,32.805,-421.745082,-421.736552,-421.735607,-421.778167,9
64722,OC1(CC#C)CN2CC12,1.3906,77.01,-0.2368,0.0344,0.2713,0.146105,33.25,-401.863539,-401.854957,-401.854012,-401.896662,9
64723,OC1(CC#N)CC2CC12,3.3627,75.56,-0.2688,0.0229,0.2917,0.147252,32.263,-401.935307,-401.926895,-401.925951,-401.968377,9
64724,OC1(CC#N)CC2NC12,5.999,71.95,-0.2549,0.0347,0.2896,0.136117,31.176,-417.974764,-417.96661,-417.965665,-418.007698,9
64725,OC1(CC#N)CC2OC12,3.0692,68.22,-0.2694,0.0172,0.2866,0.122742,30.897,-437.851913,-437.843659,-437.842715,-437.884967,9
64726,OC1(CC#N)CN2CC12,2.3232,71.91,-0.2505,0.0149,0.2654,0.135631,31.326,-417.970298,-417.962013,-417.961068,-418.00334,9
64727,CC1(CC#C)CC=CC1,0.5936,88.55,-0.2374,0.0263,0.2636,0.181474,35.773,-349.940384,-349.931226,-349.930281,-349.97395,9
64728,CC1(CC#C)CN=CO1,1.5263,77.09,-0.2485,0.0224,0.271,0.146357,33.077,-401.936405,-401.927527,-401.926582,-401.97034,9
64729,CC1(CC#N)CC=CC1,3.9711,83.31,-0.2509,0.0138,0.2647,0.171278,33.653,-366.049601,-366.040806,-366.039862,-366.083023,9
64730,CC1(CC#N)CN=CO1,2.9509,72.06,-0.2648,0.0088,0.2736,0.136062,31.006,-418.043932,-418.035408,-418.034464,-418.077732,9
64731,OC1(CC#C)CC=CC1,1.0702,81.56,-0.2408,0.0234,0.2642,0.157962,34.396,-385.870023,-385.861182,-385.860238,-385.903447,9
64732,OC1(CC#N)CC=CC1,3.233,76.35,-0.2546,0.0104,0.265,0.147649,32.388,-401.977836,-401.969324,-401.968379,-402.011146,9
64733,CC1(CC#C)CCC1=O,2.8047,81.25,-0.2353,-0.0205,0.2148,0.155971,35.657,-385.86953,-385.859854,-385.85891,-385.90429,9
64734,CC1(CC#C)CNC1=O,3.7313,77.89,-0.2419,0.0332,0.2751,0.145575,34.763,-401.939608,-401.9301,-401.929156,-401.974026,9
64735,CC1(CC#C)COC1=N,2.5173,78.07,-0.2597,0.025,0.2846,0.145637,34.206,-401.915283,-401.906015,-401.905071,-401.949425,9
64736,CC1(CC#C)COC1=O,3.9467,73.19,-0.2635,0.0078,0.2713,0.133724,33.132,-421.819905,-421.810788,-421.809844,-421.853975,9
64737,CC1(CC#C)NCC1=O,2.1532,78.42,-0.2401,-0.0288,0.2113,0.144687,34.881,-401.91107,-401.901565,-401.90062,-401.945574,9
64738,CC1(CC#C)OCC1=O,0.6655,74.96,-0.255,-0.0367,0.2183,0.131942,34.029,-421.791982,-421.782571,-421.781627,-421.826506,9
64739,CC1(CC#N)CCC1=O,5.8785,76.25,-0.2508,-0.0338,0.2171,0.145767,33.534,-401.977019,-401.96772,-401.966776,-402.011716,9
64740,CC1(CC#N)CNC1=O,6.8009,72.92,-0.2585,0.018,0.2764,0.135386,32.641,-418.046904,-418.037784,-418.03684,-418.081127,9
64741,CC1(CC#N)COC1=N,5.1828,73.15,-0.2776,0.0098,0.2873,0.135392,32.122,-418.022301,-418.013399,-418.012455,-418.056302,9
64742,CC1(CC#N)COC1=O,5.8584,68.29,-0.2847,-0.0074,0.2773,0.123452,31.067,-437.925866,-437.917117,-437.916173,-437.959772,9
64743,CC1(CC#N)NCC1=O,2.0458,73.24,-0.2553,-0.044,0.2113,0.134299,32.892,-418.017739,-418.008571,-418.007626,-418.052161,9
64744,CC1(CC#N)OCC1=O,3.0145,69.79,-0.2741,-0.0516,0.2225,0.121674,31.942,-437.898952,-437.889906,-437.888962,-437.933345,9
64745,NC1(CC#C)COC1=N,1.404,74.73,-0.2468,0.018,0.2648,0.134895,33.691,-417.961372,-417.952282,-417.951337,-417.995284,9
64746,NC1(CC#C)COC1=O,2.8958,69.91,-0.2456,0.0013,0.2469,0.122954,32.635,-437.865428,-437.856502,-437.855558,-437.899252,9
64747,NC1(CC#N)CNC1=O,6.1495,69.55,-0.2406,0.0102,0.2508,0.124594,32.159,-434.09195,-434.082985,-434.082041,-434.12599,9
64748,NC1(CC#N)COC1=N,4.4891,69.8,-0.2624,0.0026,0.265,0.124561,31.658,-434.06774,-434.058989,-434.058045,-434.101553,9
64749,NC1(CC#N)COC1=O,4.8842,65.01,-0.2615,-0.014,0.2474,0.112584,30.632,-453.97079,-453.962195,-453.961251,-454.004512,9
64750,OC1(CC#C)CCC1=O,2.3209,74.31,-0.231,-0.028,0.203,0.132442,34.314,-421.796354,-421.787053,-421.786109,-421.830638,9
64751,OC1(CC#C)CNC1=O,2.8519,70.95,-0.2376,0.0215,0.2591,0.122039,33.403,-437.865663,-437.856505,-437.85556,-437.899727,9
64752,OC1(CC#C)COC1=N,1.8541,71.17,-0.2607,0.0136,0.2743,0.122003,32.887,-437.84153,-437.832582,-437.831638,-437.875393,9
64753,OC1(CC#C)COC1=O,3.5246,66.41,-0.2594,-0.003,0.2564,0.110144,31.749,-457.744879,-457.73613,-457.735186,-457.778607,9
64754,OC1(CC#N)CCC1=O,4.9811,69.18,-0.2512,-0.0451,0.2062,0.12197,32.396,-437.902511,-437.893455,-437.892511,-437.936901,9
64755,OC1(CC#N)CNC1=O,5.8781,65.94,-0.2579,0.0043,0.2622,0.111666,31.413,-453.971805,-453.962963,-453.962019,-454.005783,9
64756,OC1(CC#N)COC1=N,4.2059,66.2,-0.2828,-0.0032,0.2795,0.111566,30.96,-453.947382,-453.938718,-453.937774,-453.981217,9
64757,OC1(CC#N)COC1=O,4.7307,61.48,-0.28,-0.0202,0.2598,0.099645,29.866,-473.849378,-473.840906,-473.839962,-473.883062,9
64758,CC1(CC#C)CCC=C1,0.7289,89.41,-0.2375,0.0245,0.2619,0.181421,35.923,-349.94009,-349.930777,-349.929833,-349.974063,9
64759,CC1(CC#C)COC=N1,1.653,77.69,-0.2486,0.0192,0.2678,0.146474,33.09,-401.931914,-401.922987,-401.922043,-401.966061,9
64760,CC1(CC#C)OCC=C1,1.9469,83.04,-0.2324,0.0114,0.2438,0.156892,34.619,-385.863384,-385.854209,-385.853265,-385.897354,9
64761,CC1(CC#N)CCC=C1,4.1326,84.18,-0.2529,0.0103,0.2632,0.171253,33.778,-366.049352,-366.040425,-366.03948,-366.08313,9
64762,CC1(CC#N)COC=N1,4.7733,72.57,-0.2666,0.0049,0.2716,0.136252,30.975,-418.040109,-418.031548,-418.030604,-418.07411,9
64763,CC1(CC#N)OCC=C1,5.3399,77.82,-0.2506,-0.0025,0.2481,0.146684,32.495,-401.9724,-401.963593,-401.962649,-402.006238,9
64764,OC1(CC#C)CCC=C1,1.0671,82.77,-0.2457,0.0175,0.2632,0.157935,34.573,-385.869917,-385.86091,-385.859966,-385.903666,9
64765,OC1(CC#N)CCC=C1,3.6526,77.46,-0.2609,0.0013,0.2622,0.147576,32.58,-401.978095,-401.969405,-401.968461,-402.011734,9
64766,CC1(CCCC1)CC#C,0.6577,90.16,-0.2583,0.0511,0.3093,0.205494,37.408,-351.146289,-351.136602,-351.135658,-351.18059,9
64767,CC1(CC#C)CCCO1,2.0089,83.99,-0.2396,0.0524,0.2919,0.181105,35.957,-387.072181,-387.062695,-387.061751,-387.106732,9
64768,CC1(CC#C)CCOC1,1.6101,83.41,-0.25,0.0471,0.2971,0.18165,35.636,-387.066652,-387.05719,-387.056246,-387.101311,9
64769,CC1(CC#C)COCO1,1.3627,76.6,-0.2504,0.0496,0.3,0.15734,34.222,-422.995305,-422.986042,-422.985098,-423.02966,9
64770,CC1(OCCO1)CC#C,0.9377,75.98,-0.2455,0.0514,0.2969,0.157032,34.489,-423.000864,-422.991596,-422.990652,-423.034953,9
64771,CC1(CCCC1)CC#N,4.0304,84.93,-0.3105,0.0321,0.3426,0.195305,35.282,-367.255612,-367.246307,-367.245363,-367.289729,9
64772,CC1(CC#N)CCCO1,5.4011,78.83,-0.2583,0.0332,0.2914,0.17093,33.827,-403.181371,-403.172257,-403.171313,-403.215761,9
64773,CC1(CC#N)CCOC1,4.4124,78.18,-0.2634,0.0277,0.2911,0.171462,33.521,-403.175329,-403.166259,-403.165314,-403.209645,9
64774,CC1(CC#N)COCO1,4.3788,71.57,-0.2701,0.0297,0.2998,0.147138,32.108,-439.103825,-439.094948,-439.094003,-439.13793,9
64775,CC1(OCCO1)CC#N,3.6104,71.08,-0.2662,0.032,0.2982,0.146859,32.368,-439.110287,-439.101397,-439.100453,-439.144184,9
64776,C#CCC1(CCCC1)O,1.0666,83.53,-0.2565,0.0422,0.2987,0.181971,35.961,-387.078176,-387.068855,-387.067911,-387.112442,9
64777,OC1(CC#C)CCOC1,0.8486,76.47,-0.2488,0.0358,0.2846,0.158276,34.172,-422.995449,-422.986423,-422.985479,-423.029544,9
64778,C1CCC(C1)(CC#N)O,3.3542,78.38,-0.2804,0.0244,0.3048,0.171691,33.906,-403.186355,-403.177371,-403.176426,-403.220549,9
64779,OC1(CC#N)CCOC1,3.0906,71.4,-0.2582,0.018,0.2763,0.147512,32.358,-439.102439,-439.093563,-439.092619,-439.136984,9
64780,CC1(CC1)CC#CC#C,1.1511,97.64,-0.2404,-0.0101,0.2303,0.156617,36.471,-348.695372,-348.685599,-348.684654,-348.730347,9
64781,CC1(CC#CC#C)CN1,2.1885,94.29,-0.2384,-0.0102,0.2282,0.145355,35.565,-364.737126,-364.727485,-364.72654,-364.772101,9
64782,CC1(CC#CC#C)CO1,2.2149,90.49,-0.2437,-0.0144,0.2293,0.132451,34.865,-384.619839,-384.61026,-384.609316,-384.654872,9
64783,CC1(CC1)CC#CC#N,5.3088,90.24,-0.2823,-0.0372,0.2451,0.146539,34.11,-364.796401,-364.787039,-364.786095,-364.831231,9
64784,CC1(CC#CC#N)CN1,5.9203,86.91,-0.2612,-0.0373,0.2239,0.135269,33.204,-380.838118,-380.828888,-380.827944,-380.872962,9
64785,CC1(CC#CC#N)CO1,5.9755,83.13,-0.2792,-0.0419,0.2373,0.122318,32.549,-400.720176,-400.710996,-400.710051,-400.755085,9
64786,C#CC#CCC1(CC1)O,0.9364,90.44,-0.2468,-0.0183,0.2285,0.133005,35.184,-384.620503,-384.611082,-384.610138,-384.65513,9
64787,C1CC1(CC#CC#N)O,4.3214,83.12,-0.2752,-0.0447,0.2305,0.122804,32.917,-400.720645,-400.711591,-400.710647,-400.755202,9
64788,CC1(CC1)CC#CC=O,3.9716,87.54,-0.2629,-0.0575,0.2054,0.156524,35.177,-385.861507,-385.85149,-385.850545,-385.898286,9
64789,CC1(CC#CC=O)CN1,4.7507,84.12,-0.2556,-0.0573,0.1982,0.145275,34.268,-401.903239,-401.893363,-401.892418,-401.939958,9
64790,CC1(CC#CC=O)CO1,4.294,80.29,-0.2658,-0.0609,0.2049,0.132316,33.627,-421.785844,-421.776008,-421.775064,-421.822606,9
64791,C1CC1(CC#CC=O)O,2.7428,80.42,-0.2664,-0.0643,0.2021,0.132816,33.976,-421.786087,-421.776394,-421.775449,-421.822435,9
64792,CC1(CC1)CC(=O)C#C,2.7438,82.09,-0.2546,-0.0586,0.196,0.15629,35.726,-385.85925,-385.849501,-385.848556,-385.894894,9
64793,CC1(CC(=O)C#C)CN1,2.3351,79.14,-0.2441,-0.0579,0.1862,0.145082,34.763,-401.90093,-401.891339,-401.890395,-401.936611,9
64794,CC1(CC(=O)C#C)CO1,2.5618,75.31,-0.2617,-0.0625,0.1992,0.132167,34.088,-421.783965,-421.774423,-421.773479,-421.819557,9
64795,CC1(CC1)CC(=O)C#N,3.6457,76.81,-0.2811,-0.0857,0.1954,0.145617,33.987,-401.960298,-401.95083,-401.949886,-401.995582,9
64796,CC1(CC(=O)C#N)CN1,4.7584,73.93,-0.2607,-0.0854,0.1753,0.134463,32.987,-418.001392,-417.99209,-417.991146,-418.036789,9
64797,CC1(CC(=O)C#N)CO1,4.8584,70.13,-0.2871,-0.0911,0.196,0.121507,32.341,-437.88358,-437.874325,-437.873381,-437.918917,9
64798,CC1(CC1)NC(=N)C#N,3.0398,79.92,-0.251,-0.0412,0.2099,0.147025,34.567,-398.132701,-398.12331,-398.122366,-398.167104,9
64799,CC1(CC1)NC(=O)C#C,3.4603,80.62,-0.2531,-0.0252,0.228,0.145178,35.421,-401.930529,-401.920921,-401.919976,-401.965278,9
64800,CC1(CC1)OC(=N)C#C,0.7982,81.16,-0.2626,-0.0275,0.235,0.144843,35.037,-401.904547,-401.895186,-401.894241,-401.938721,9
64801,CC1(CC1)OC(=N)C#N,3.1454,75.65,-0.2868,-0.0535,0.2332,0.134306,33.14,-418.006025,-417.996971,-417.996026,-418.040088,9
64802,CC1(CC1)OC(=O)C#C,1.7166,76.6,-0.273,-0.0412,0.2318,0.132514,34.072,-421.805767,-421.796484,-421.79554,-421.840028,9
64803,CC1(CC1)OC(=O)C#N,4.3833,71.2,-0.2993,-0.0683,0.231,0.121936,32.251,-437.905393,-437.896403,-437.895459,-437.939564,9
64804,C#CC(=O)CC1(CC1)O,3.3164,76.25,-0.2492,-0.0692,0.18,0.132709,34.148,-421.789297,-421.780115,-421.779171,-421.823757,9
64805,C1CC1(CC(=O)C#N)O,2.62,69.73,-0.2807,-0.093,0.1877,0.121755,32.797,-437.884717,-437.875601,-437.874657,-437.919524,9
64806,CC1(CC(=N)O1)C1CC1,2.9113,80.13,-0.2598,0.0305,0.2903,0.170312,33.831,-403.147111,-403.13834,-403.137396,-403.180637,9
64807,CC1(CC(=N)O1)C1CN1,1.6487,76.39,-0.2512,0.022,0.2732,0.159279,32.768,-419.186755,-419.178154,-419.17721,-419.220174,9
64808,CC1(CC(=N)O1)C1CO1,2.1608,73.07,-0.2619,0.0236,0.2854,0.146269,32.094,-439.066422,-439.057862,-439.056917,-439.099937,9
64809,CC1(CC(=O)C1)C2CC2,2.9393,82.87,-0.2369,-0.0161,0.2208,0.180879,35.051,-387.088393,-387.079306,-387.078362,-387.122857,9
64810,CC1(CC(=O)C1)C1CO1,3.7229,75.45,-0.2413,-0.0165,0.2248,0.15697,33.27,-423.014545,-423.005749,-423.004805,-423.048207,9
64811,CC1(CC(=O)C1)N2CC2,2.6569,79.55,-0.233,-0.0193,0.2137,0.16876,34.254,-403.124817,-403.115946,-403.115002,-403.158486,9
64812,CC1(CC(=O)N1)C1CC1,3.8633,79.26,-0.2452,0.0336,0.2788,0.17028,34.35,-403.165483,-403.156564,-403.15562,-403.199185,9
64813,CC1(CC(=O)N1)C1CN1,3.8783,76.32,-0.2465,0.0335,0.28,0.158965,33.518,-419.202501,-419.19358,-419.192636,-419.236911,9
64814,CC1(CC(=O)N1)C1CO1,3.5105,72.77,-0.2515,0.0318,0.2834,0.146387,32.646,-439.086002,-439.077273,-439.076329,-439.119878,9
64815,CC1(CC(=O)O1)C1CC1,4.1556,75.02,-0.2701,0.0131,0.2832,0.158297,32.817,-423.051984,-423.043387,-423.042443,-423.08537,9
64816,CC1(CC(=O)O1)C1CN1,3.1886,71.36,-0.2546,0.004,0.2586,0.147266,31.749,-439.091364,-439.082942,-439.081998,-439.124622,9
64817,CC1(CC(=O)O1)C1CO1,3.8028,68.03,-0.2762,0.0057,0.2819,0.134234,31.086,-458.970864,-458.962472,-458.961528,-459.004262,9
64818,C1CC1C2(CC(=O)C2)O,1.8447,75.93,-0.2394,-0.0245,0.2149,0.156881,34.105,-423.016937,-423.008048,-423.007104,-423.050831,9
64819,OC1(CC(=O)C1)C1CN1,2.6805,72.18,-0.2427,-0.031,0.2117,0.145798,33.09,-439.057653,-439.048883,-439.047939,-439.091625,9
64820,OC1(CC(=O)C1)C1CO1,2.3147,68.39,-0.2474,-0.0271,0.2203,0.13283,32.404,-458.937722,-458.929038,-458.928093,-458.971466,9
64821,CC1(CC1)CC(=O)C=O,1.0975,76.55,-0.2464,-0.0964,0.1501,0.156511,34.646,-423.036014,-423.026424,-423.02548,-423.071137,9
64822,CC1(CC(=O)C=O)CN1,3.185,73.45,-0.2367,-0.076,0.1607,0.145171,33.763,-439.077272,-439.067894,-439.06695,-439.111831,9
64823,CC1(CC(=O)C=O)CO1,2.5288,69.21,-0.2484,-0.0886,0.1598,0.132255,33.116,-458.959862,-458.950502,-458.949558,-458.99465,9
64824,CC1(CC1)NC(=N)C=O,3.4836,79.2,-0.238,-0.0685,0.1695,0.15752,35.265,-419.206541,-419.196928,-419.195984,-419.241289,9
64825,CC1(CC1)NC(=O)C=O,2.1808,74.13,-0.2476,-0.0759,0.1717,0.145602,34.008,-439.111563,-439.102153,-439.101209,-439.146556,9
64826,CC1(CC1)OC(=N)C=O,2.278,74.51,-0.2668,-0.0758,0.1911,0.145021,33.833,-439.083823,-439.07455,-439.073606,-439.118204,9
64827,CC1(CC1)OC(=O)C=O,1.9421,70.07,-0.2616,-0.0842,0.1774,0.132508,33.075,-458.980568,-458.971266,-458.970322,-459.015353,9
64828,C1CC1(CC(=O)C=O)O,0.8502,69.81,-0.2512,-0.1086,0.1426,0.132878,33.112,-458.962231,-458.953144,-458.9522,-458.996843,9
64829,CC1(CC(=O)C=C1)C#C,3.1987,81.36,-0.2419,-0.0516,0.1903,0.134323,32.818,-384.693547,-384.684911,-384.683967,-384.726992,9
64830,CC1(CC(=O)C=C1)C#N,3.3119,75.86,-0.2592,-0.0688,0.1904,0.124057,30.735,-400.800269,-400.791993,-400.791049,-400.83349,9
64831,CC1(NC(=O)C=C1)C#C,3.9211,77.53,-0.2487,-0.0355,0.2132,0.123185,32.426,-400.76012,-400.751617,-400.750673,-400.793053,9
64832,CC1(OC(=N)C=C1)C#C,4.103,79.86,-0.2526,-0.0392,0.2134,0.12289,31.955,-400.733936,-400.725583,-400.724639,-400.766706,9
64833,CC1(OC(=N)C=C1)C#N,3.6649,74.54,-0.2726,-0.0552,0.2174,0.112446,29.965,-416.842659,-416.834642,-416.833698,-416.875241,9
64834,CC1(OC(=O)C=C1)C#C,4.6001,73.76,-0.272,-0.0505,0.2216,0.110792,30.923,-420.639182,-420.631002,-420.630058,-420.67182,9
64835,CC1(OC(=O)C=C1)C#N,4.8447,68.53,-0.2926,-0.0706,0.2219,0.100323,28.966,-436.74268,-436.734824,-436.73388,-436.775161,9
64836,OC1(CC(=O)C=C1)C#C,3.9334,74.5,-0.2462,-0.0573,0.1888,0.110478,31.67,-420.616406,-420.607974,-420.60703,-420.649761,9
64837,OC1(CC(=O)C=C1)C#N,3.2905,69.09,-0.2645,-0.0769,0.1875,0.100121,29.622,-436.720715,-436.712663,-436.711719,-436.753814,9
64838,CC1(CC(=O)C=C1)C=O,3.0738,75.52,-0.2477,-0.0541,0.1936,0.13428,31.585,-421.872624,-421.863981,-421.863036,-421.906641,9
64839,CC1(NC(=O)C=C1)C=O,2.1774,72.95,-0.2537,-0.0565,0.1972,0.12319,31.272,-437.943419,-437.934859,-437.933915,-437.977124,9
64840,CC1(OC(=N)C=C1)C=O,3.4148,74.83,-0.2493,-0.0607,0.1887,0.122822,30.853,-437.917157,-437.908768,-437.907823,-437.950453,9
64841,CC1(OC(=O)C=C1)C=O,3.129,68.93,-0.2691,-0.07,0.1991,0.110758,29.814,-457.822193,-457.813986,-457.813042,-457.855331,9
64842,OC1(CC(=O)C=C1)C=O,1.7969,69.26,-0.2531,-0.0724,0.1806,0.111155,29.838,-457.80276,-457.794765,-457.793821,-457.83572,9
64843,CC1(CC(C1)C#C)C#C,0.655,89.02,-0.2539,0.0328,0.2868,0.156407,36.474,-348.681674,-348.672184,-348.67124,-348.715663,9
64844,CC1(CC(C1)C#C)C#N,3.8107,83.39,-0.2706,0.0155,0.2861,0.146325,34.266,-364.78976,-364.780649,-364.779705,-364.823555,9
64845,CC1(CC(C1)C#N)C#C,4.0626,83.38,-0.2713,0.0144,0.2857,0.146281,34.269,-364.789595,-364.780494,-364.77955,-364.823415,9
64846,CC1(CC(C1)C#N)C#N,4.7327,77.81,-0.3207,-0.0033,0.3174,0.136094,32.159,-380.895964,-380.887218,-380.886274,-380.929602,9
64847,CC1(CC(N1)C#C)C#N,4.623,79.87,-0.2593,0.0035,0.2628,0.134655,33.666,-380.826636,-380.817644,-380.8167,-380.860329,9
64848,CC1(CC(N1)C#N)C#C,4.822,79.79,-0.2601,0.0019,0.262,0.13461,33.672,-380.82623,-380.817246,-380.816301,-380.859929,9
64849,CC1(CC(N1)C#N)C#N,5.9002,74.26,-0.2798,-0.0161,0.2636,0.124321,31.644,-396.931747,-396.923096,-396.922152,-396.965295,9
64850,CC1(CC(O1)C#C)C#C,1.7958,80.84,-0.2596,0.0078,0.2675,0.132141,34.828,-384.602332,-384.593025,-384.592081,-384.636718,9
64851,CC1(CC(O1)C#C)C#N,4.1334,75.47,-0.2775,-0.0095,0.268,0.121793,32.778,-400.708167,-400.699192,-400.698248,-400.74242,9
64852,CC1(CC(O1)C#N)C#C,4.4329,75.34,-0.28,-0.0112,0.2688,0.12182,32.759,-400.707617,-400.698663,-400.697719,-400.741828,9
64853,CC1(CC(O1)C#N)C#N,6.1356,70.22,-0.3098,-0.0309,0.2788,0.111436,30.777,-416.81095,-416.802328,-416.801384,-416.844925,9
64854,NC1(CC(C1)C#C)C#N,2.7337,80.22,-0.2643,0.0136,0.2779,0.135528,33.726,-380.834964,-380.826035,-380.825091,-380.868569,9
64855,NC1(CC(C1)C#N)C#N,4.2145,74.68,-0.2877,-0.0047,0.283,0.125331,31.596,-396.941472,-396.932919,-396.931974,-396.974885,9
64856,OC1(CC(C1)C#C)C#C,1.3195,81.96,-0.2555,0.0258,0.2813,0.132637,35.247,-384.606506,-384.597286,-384.596342,-384.640317,9
64857,OC1(CC(C1)C#C)C#N,3.0503,76.45,-0.2713,0.0068,0.2781,0.122408,33.094,-400.712336,-400.703502,-400.702557,-400.745946,9
64858,OC1(CC(C1)C#N)C#C,4.2605,76.41,-0.2767,0.009,0.2857,0.122477,33.057,-400.714365,-400.705525,-400.704581,-400.74801,9
64859,OC1(CC(C1)C#N)C#N,3.6692,70.98,-0.313,-0.0104,0.3026,0.112165,30.989,-416.818346,-416.809875,-416.808931,-416.851789,9
64860,CC1(CC(C1)C#C)C=O,2.113,83.46,-0.2504,-0.0279,0.2224,0.156477,35.159,-385.861232,-385.851765,-385.850821,-385.895691,9
64861,CC1(CC(C1)C#N)C=O,2.5589,77.76,-0.2643,-0.0416,0.2227,0.146278,33.033,-401.968405,-401.959304,-401.95836,-402.002719,9
64862,CC1(CC(N1)C#N)C=O,3.7044,73.88,-0.2551,-0.0445,0.2106,0.134717,32.495,-418.007205,-417.998199,-417.997255,-418.041489,9
64863,CC1(CC(O1)C#C)C=O,1.9253,74.99,-0.2465,-0.0311,0.2154,0.132035,33.721,-421.782941,-421.773587,-421.772643,-421.817817,9
64864,CC1(CC(O1)C#N)C=O,4.9535,69.7,-0.2632,-0.0459,0.2173,0.121655,31.724,-437.887268,-437.878252,-437.877308,-437.92197,9
64865,OC1(CC(C1)C#C)C=O,1.9738,74.95,-0.2659,-0.0375,0.2284,0.133351,33.367,-421.791816,-421.782985,-421.78204,-421.825362,9
64866,OC1(CC(C1)C#N)C=O,2.7432,69.73,-0.284,-0.0504,0.2336,0.123126,31.221,-437.898776,-437.890321,-437.889377,-437.932184,9
64867,CC1(CC(C1)C=O)C#C,2.4841,83.55,-0.2493,-0.0275,0.2219,0.156392,35.233,-385.859599,-385.850125,-385.849181,-385.89416,9
64868,CC1(CC(C1)C=O)C#N,2.5893,77.89,-0.2626,-0.0405,0.2221,0.146242,33.095,-401.967017,-401.957903,-401.956959,-402.001431,9
64869,CC1(CC(N1)C=O)C#N,3.7562,74.07,-0.2554,-0.0434,0.212,0.134565,32.615,-418.00639,-417.997364,-417.99642,-418.040691,9
64870,CC1(CC(O1)C=O)C#C,2.1056,74.55,-0.2472,-0.0321,0.215,0.131841,33.738,-421.781973,-421.772595,-421.771651,-421.81711,9
64871,CC1(CC(O1)C=O)C#N,4.5142,69.38,-0.2633,-0.0459,0.2173,0.121503,31.737,-437.886784,-437.877747,-437.876803,-437.921677,9
64872,CC1(CN(C1)C=O)C#C,3.9243,81.15,-0.2449,0.0221,0.2671,0.145648,33.952,-401.925812,-401.916378,-401.915434,-401.960946,9
64873,CC1(CN(C1)C=O)C#N,3.7859,75.75,-0.2593,0.0079,0.2672,0.135374,31.874,-418.031757,-418.02266,-418.021716,-418.066812,9
64874,C1C(CN1C=O)(C#N)N,3.433,72.59,-0.2583,0.0042,0.2626,0.124421,31.424,-434.075021,-434.066039,-434.065095,-434.110112,9
64875,OC1(CC(C1)C=O)C#C,2.9769,75.17,-0.2476,-0.0212,0.2264,0.132538,34.113,-421.783573,-421.774285,-421.773341,-421.817986,9
64876,OC1(CC(C1)C=O)C#N,1.7141,71.11,-0.2642,-0.0423,0.2219,0.122191,32.0,-437.889043,-437.880163,-437.879219,-437.923352,9
64877,C#CC1(CN(C1)C=O)O,4.915,74.1,-0.2457,0.0094,0.2551,0.121696,32.828,-437.849061,-437.83981,-437.838866,-437.884481,9
64878,C1C(CN1C=O)(C#N)O,3.7641,68.89,-0.2612,-0.0111,0.2501,0.111335,30.793,-453.952366,-453.9435,-453.942556,-453.987272,9
64879,CC1(CC(C1)C=O)C=O,0.3037,77.77,-0.2501,-0.0451,0.205,0.156364,33.986,-423.038066,-423.0286,-423.027656,-423.073151,9
64880,CC1(CC(N1)C=O)C=O,3.9426,73.59,-0.2425,-0.0331,0.2094,0.144687,33.552,-439.079906,-439.070453,-439.069509,-439.115176,9
64881,CC1(CC(O1)C=O)C=O,3.2563,69.66,-0.2534,-0.0435,0.2099,0.131841,32.726,-458.961479,-458.952083,-458.951139,-458.996903,9
64882,CC1(CN(C1)C=O)C=O,4.2014,75.36,-0.2479,-0.0394,0.2084,0.145574,32.743,-439.104685,-439.09527,-439.094325,-439.140329,9
64883,OC1(CC(C1)C=O)C=O,0.6355,70.74,-0.2588,-0.0519,0.2069,0.132818,32.459,-458.967245,-458.958231,-458.957287,-459.001995,9
64884,C1C(CN1C=O)(C=O)O,2.6104,68.85,-0.2539,-0.0568,0.1971,0.122391,31.042,-475.033877,-475.025073,-475.024129,-475.068477,9
64885,CC1(CC1(C)C#C)C#C,1.0365,88.87,-0.2359,0.0388,0.2747,0.154784,38.55,-348.680528,-348.670344,-348.6694,-348.71477,9
64886,CC1(CC1(C)C#N)C#C,4.2925,83.42,-0.2577,0.0216,0.2794,0.144569,36.364,-364.788509,-364.778649,-364.777705,-364.822708,9
64887,CC1(CC1(C)C#N)C#N,6.758,78.08,-0.2975,0.0029,0.3004,0.134336,34.257,-380.893131,-380.883656,-380.882712,-380.927091,9
64888,CC1(CC1(N)C#C)C#N,4.2843,80.31,-0.2584,0.0176,0.276,0.133902,35.756,-380.835277,-380.825695,-380.824751,-380.869082,9
64889,CC1(CC1(N)C#N)C#C,4.986,80.39,-0.2395,0.0149,0.2545,0.133315,36.236,-380.829453,-380.819677,-380.818732,-380.863501,9
64890,CC1(CC1(N)C#N)C#N,6.105,75.02,-0.2863,-0.0013,0.285,0.123568,33.709,-396.939561,-396.930331,-396.929387,-396.973199,9
64891,CC1(CC1(O)C#C)C#C,1.3689,81.77,-0.2399,0.0277,0.2676,0.130938,37.358,-384.603972,-384.594067,-384.593122,-384.637966,9
64892,CC1(CC1(O)C#C)C#N,3.2201,76.76,-0.2575,0.0077,0.2652,0.12105,34.941,-400.713083,-400.703666,-400.702722,-400.746793,9
64893,CC1(CC1(O)C#N)C#C,3.7442,76.42,-0.2628,0.009,0.2719,0.120793,35.123,-400.709571,-400.700085,-400.699141,-400.743335,9
64894,CC1(CC1(O)C#N)C#N,6.2533,71.24,-0.3011,-0.0084,0.2927,0.110382,33.1,-416.813772,-416.804598,-416.803654,-416.847434,9
64895,CC1(NC1(C)C#C)C#C,0.8252,85.73,-0.2344,0.0242,0.2586,0.143254,37.746,-364.725278,-364.715175,-364.714231,-364.759572,9
64896,CC1(NC1(C)C#N)C#C,3.0482,80.39,-0.2579,0.0058,0.2637,0.133021,35.582,-380.831373,-380.821627,-380.820683,-380.865528,9
64897,CC1(NC1(C)C#N)C#N,5.2116,75.19,-0.2887,-0.0138,0.2749,0.122539,33.609,-396.934137,-396.924721,-396.923777,-396.968132,9
64898,CC1(OC1(C)C#C)C#C,1.792,81.47,-0.2535,0.0144,0.2679,0.130241,37.046,-384.605533,-384.595497,-384.594553,-384.639887,9
64899,CC1(OC1(C)C#N)C#C,4.0277,76.29,-0.2771,-0.005,0.2722,0.119849,34.998,-400.710577,-400.700861,-400.699917,-400.74483,9
64900,CC1(OC1(C)C#N)C#N,6.2056,71.18,-0.3179,-0.0259,0.292,0.109409,33.038,-416.811966,-416.802583,-416.801638,-416.846041,9
64901,NC1(CC1(N)C#N)C#C,5.2266,76.63,-0.2452,0.0132,0.2584,0.122937,35.214,-396.876498,-396.867144,-396.866199,-396.910053,9
64902,NC1(CC1(N)C#N)C#N,6.7891,71.43,-0.2617,-0.0059,0.2558,0.112544,33.207,-412.980125,-412.971106,-412.970162,-413.01353,9
64903,NC1(CC1(O)C#C)C#N,4.6554,73.75,-0.2409,0.0048,0.2457,0.109748,34.74,-416.752425,-416.743016,-416.742072,-416.786139,9
64904,NC1(CC1(O)C#N)C#C,3.0897,73.73,-0.242,0.0035,0.2454,0.109865,34.628,-416.75217,-416.742863,-416.741919,-416.78574,9
64905,NC1(CC1(O)C#N)C#N,6.1323,68.62,-0.2663,-0.0149,0.2514,0.099391,32.669,-432.854882,-432.845867,-432.844923,-432.888366,9
64906,OC1(CC1(O)C#C)C#C,2.1917,74.57,-0.2454,0.0152,0.2606,0.106783,36.302,-420.520601,-420.510838,-420.509893,-420.554563,9
64907,OC1(CC1(O)C#N)C#C,3.337,69.24,-0.2591,-0.0067,0.2525,0.096891,33.771,-436.629661,-436.620545,-436.619601,-436.6631,9
64908,OC1(CC1(O)C#N)C#N,6.0902,64.31,-0.3044,-0.0227,0.2817,0.08622,32.045,-452.727649,-452.718704,-452.71776,-452.761095,9
64909,CC1(CC1(C)C#C)C=O,2.9147,83.73,-0.2431,-0.0191,0.224,0.155138,37.165,-385.863884,-385.853768,-385.852824,-385.898577,9
64910,CC1(CC1(C)C#N)C=O,4.6954,78.18,-0.2626,-0.0349,0.2277,0.144887,35.049,-401.970557,-401.960805,-401.959861,-402.005042,9
64911,CC1(CC1(O)C#C)C=O,3.6666,76.81,-0.2457,-0.0226,0.2231,0.131256,35.986,-421.786095,-421.776272,-421.775328,-421.820448,9
64912,CC1(CC1(O)C#N)C=O,5.0602,70.99,-0.2688,-0.0457,0.2231,0.120776,33.939,-437.889303,-437.879821,-437.878877,-437.923386,9
64913,CC1(CC1(O)C=O)C#C,2.5977,76.59,-0.2414,-0.0313,0.2101,0.131155,36.049,-421.785808,-421.776057,-421.775113,-421.819808,9
64914,CC1(CC1(O)C=O)C#N,3.1156,72.25,-0.2688,-0.0542,0.2146,0.121556,33.348,-437.899571,-437.890416,-437.889472,-437.933309,9
64915,CC1(NC1(C)C#C)C=O,2.2648,81.03,-0.2537,-0.0335,0.2202,0.143612,36.322,-401.907158,-401.897171,-401.896227,-401.941848,9
64916,CC1(NC1(C)C#N)C=O,3.1306,75.58,-0.2722,-0.05,0.2223,0.133095,34.354,-418.012021,-418.002349,-418.001404,-418.046549,9
64917,CC1(OC1(C)C#C)C=O,2.4555,76.28,-0.254,-0.0387,0.2152,0.130399,35.85,-421.787849,-421.777812,-421.776868,-421.822858,9
64918,CC1(OC1(C)C#N)C=O,3.9812,71.01,-0.2725,-0.0562,0.2163,0.120008,33.866,-437.891303,-437.88162,-437.880676,-437.926026,9
64919,OC1(CC1(O)C#C)C=O,3.3413,70.82,-0.2425,-0.0402,0.2023,0.107685,34.464,-457.70904,-457.699715,-457.698771,-457.742794,9
64920,OC1(CC1(O)C#N)C=O,3.41,65.44,-0.271,-0.0572,0.2138,0.097344,32.365,-473.813305,-473.804365,-473.80342,-473.846824,9
64921,CC1(CC1(C)C=O)C=O,3.9764,78.07,-0.2442,-0.0439,0.2004,0.155241,35.968,-423.043095,-423.032982,-423.032038,-423.078173,9
64922,CC1(CC1(O)C=O)C=O,3.0565,71.42,-0.2475,-0.0519,0.1956,0.131519,34.759,-458.968123,-458.958431,-458.957487,-459.002594,9
64923,CC1(NC1(C)C=O)C=O,3.0214,75.36,-0.2561,-0.0556,0.2005,0.143835,35.056,-439.087258,-439.077341,-439.076397,-439.122131,9
64924,CC1(OC1(C)C=O)C=O,3.8997,70.73,-0.257,-0.0583,0.1987,0.130361,34.736,-458.963216,-458.953137,-458.952193,-458.998829,9
64925,OC1(CC1(O)C=O)C=O,1.4438,65.71,-0.2591,-0.0619,0.1972,0.10869,32.416,-494.899627,-494.890862,-494.889918,-494.932886,9
64926,CC1(CC1)C#CC2CC2,0.1706,95.7,-0.2247,0.0535,0.2781,0.18153,36.004,-349.90879,-349.899069,-349.898125,-349.945044,9
64927,CC1(CC1)C#CC1CN1,1.9402,92.22,-0.2272,0.038,0.2651,0.170426,34.984,-365.947948,-365.938389,-365.937445,-365.983787,9
64928,CC1(CC1)C#CC1CO1,2.1246,88.29,-0.2373,0.0268,0.2641,0.157426,34.269,-385.826773,-385.817296,-385.816352,-385.86268,9
64929,CC1(CN1)C#CC1CC1,1.3784,92.04,-0.2292,0.0441,0.2733,0.170218,35.024,-365.947211,-365.937661,-365.936717,-365.983607,9
64930,CC1(CN1)C#CC1CN1,2.2893,88.4,-0.2285,0.0309,0.2595,0.159143,34.003,-381.986154,-381.976766,-381.975822,-382.022121,9
64931,CC1(CN1)C#CC1CO1,2.6157,84.58,-0.2407,0.0201,0.2608,0.146128,33.286,-401.864628,-401.855329,-401.854385,-401.90041,9
64932,CC1(CO1)C#CC1CC1,2.1209,88.15,-0.2349,0.0311,0.266,0.157322,34.378,-385.83096,-385.821475,-385.820531,-385.866843,9
64933,CC1(CO1)C#CC1CN1,1.0942,84.57,-0.2401,0.0205,0.2606,0.146154,33.37,-401.869424,-401.860073,-401.859129,-401.905441,9
64934,CC1(CO1)C#CC1CO1,1.6505,80.54,-0.2558,0.0118,0.2677,0.133192,32.634,-421.747731,-421.738473,-421.737529,-421.783628,9
64935,C1CC1C#CC2(CC2)O,1.843,88.61,-0.2275,0.0381,0.2656,0.157805,34.779,-385.830917,-385.821529,-385.820585,-385.866595,9
64936,OC1(CC1)C#CC1CN1,1.5337,85.13,-0.2372,0.0243,0.2615,0.146648,33.763,-401.869502,-401.86026,-401.859316,-401.905171,9
64937,OC1(CC1)C#CC1CO1,0.5253,81.33,-0.2415,0.0186,0.2602,0.13369,33.005,-421.748304,-421.739167,-421.738223,-421.783938,9
64938,CC1(CC1)C#CCC#C,0.7096,91.16,-0.2316,0.0399,0.2714,0.156341,36.658,-348.682077,-348.671964,-348.67102,-348.718891,9
64939,CC1(CC1)C#CCC#N,4.0562,86.37,-0.2473,0.0193,0.2666,0.146105,34.541,-364.789636,-364.779901,-364.778956,-364.826332,9
64940,CC1(CN1)C#CCC#C,1.4374,87.71,-0.238,0.0337,0.2716,0.14505,35.673,-364.720401,-364.710474,-364.70953,-364.757207,9
64941,CC1(CN1)C#CCC#N,3.8886,82.79,-0.2525,0.0138,0.2664,0.134731,33.6,-380.82778,-380.818209,-380.817265,-380.864628,9
64942,CC1(CO1)C#CCC#C,1.5395,83.64,-0.2534,0.022,0.2754,0.132062,35.045,-384.603823,-384.59393,-384.592986,-384.640687,9
64943,CC1(CO1)C#CCC#N,2.7539,78.78,-0.27,0.0028,0.2728,0.121828,32.942,-400.710403,-400.700904,-400.69996,-400.746831,9
64944,C#CCC#CC1(CC1)O,0.9148,84.22,-0.2366,0.0333,0.2699,0.132607,35.408,-384.603933,-384.594174,-384.59323,-384.640215,9
64945,C1CC1(C#CCC#N)O,2.654,79.45,-0.2517,0.014,0.2657,0.122313,33.309,-400.711013,-400.701624,-400.70068,-400.747297,9
64946,CC1(CC1)C#CCC=O,2.8369,87.67,-0.2364,-0.026,0.2103,0.156082,35.557,-385.864551,-385.854398,-385.853454,-385.902124,9
64947,CC1(CN1)C#CCC=O,3.9826,83.78,-0.2448,-0.027,0.2178,0.144808,34.585,-401.902528,-401.892551,-401.891607,-401.93997,9
64948,CC1(CO1)C#CCC=O,1.4196,79.93,-0.2504,-0.0338,0.2166,0.131807,33.957,-421.785736,-421.775787,-421.774842,-421.823636,9
64949,C1CC1(C#CCC=O)O,2.3523,80.57,-0.2395,-0.0304,0.2092,0.132353,34.316,-421.785992,-421.776188,-421.775244,-421.822992,9
64950,CC1(CC1)C(=O)C2CC2,2.5357,85.0,-0.2403,-0.0124,0.228,0.181914,34.986,-387.093598,-387.084399,-387.083455,-387.128135,9
64951,CC1(CC1)C(=O)C1CN1,2.7777,81.48,-0.2529,-0.0249,0.228,0.17081,33.922,-403.134163,-403.125139,-403.124194,-403.168421,9
64952,CC1(CC1)C(=O)C1CO1,3.5978,77.42,-0.2474,-0.0309,0.2165,0.157515,33.409,-423.006066,-422.996999,-422.996055,-423.040953,9
64953,CC1(CC1)C(=O)N2CC2,2.5643,80.51,-0.2425,0.0016,0.2441,0.169986,34.204,-403.138725,-403.129531,-403.128587,-403.173062,9
64954,CC1(CN1)C(=O)C1CC1,2.3374,80.88,-0.2358,-0.0137,0.222,0.170337,34.321,-403.134858,-403.125659,-403.124714,-403.169309,9
64955,CC1(CN1)C(=O)C1CN1,3.0398,77.53,-0.2474,-0.0271,0.2203,0.159301,33.231,-419.174322,-419.16533,-419.164386,-419.208449,9
64956,CC1(CN1)C(=O)C1CO1,3.4232,73.47,-0.2424,-0.0341,0.2083,0.146107,32.705,-439.047497,-439.038498,-439.037553,-439.081933,9
64957,CC1(CN1)C(=O)N1CC1,3.1893,76.73,-0.24,0.0022,0.2421,0.158631,33.348,-419.176843,-419.1677,-419.166756,-419.211394,9
64958,CC1(CO1)C(=O)C1CC1,1.7878,77.12,-0.2452,-0.0247,0.2205,0.157385,33.682,-423.017212,-423.00805,-423.007106,-423.051691,9
64959,CC1(CO1)C(=O)C1CN1,1.6159,73.94,-0.2562,-0.0379,0.2183,0.146293,32.602,-439.05632,-439.047351,-439.046407,-439.090545,9
64960,CC1(CO1)C(=O)C1CO1,2.0363,69.85,-0.2519,-0.0455,0.2064,0.133095,32.077,-458.929271,-458.920293,-458.919349,-458.963804,9
64961,CC1(CO1)C(=O)N1CC1,2.0732,73.12,-0.2451,-0.0085,0.2366,0.145755,32.709,-439.058871,-439.049772,-439.048828,-439.093494,9
64962,C1CC1C(=O)C2(CC2)O,2.1959,78.11,-0.2376,-0.0165,0.2211,0.157978,33.944,-423.019021,-423.010041,-423.009097,-423.053287,9
64963,OC1(CC1)C(=O)C1CN1,2.8839,74.75,-0.2507,-0.0295,0.2212,0.146955,32.826,-439.058924,-439.050159,-439.049215,-439.092811,9
64964,OC1(CC1)C(=O)C1CO1,3.694,70.53,-0.2441,-0.0343,0.2098,0.133645,32.346,-458.931075,-458.922272,-458.921328,-458.965309,9
64965,C1CC1(C(=O)N2CC2)O,2.1349,74.46,-0.2424,-0.0003,0.2421,0.146392,32.972,-439.065906,-439.05707,-439.056126,-439.099661,9
64966,CC1(CC1)C(=O)CC#C,2.4339,81.76,-0.242,-0.021,0.221,0.156268,35.923,-385.866208,-385.856534,-385.855589,-385.901254,9
64967,CC1(CC1)C(=O)CC#N,6.1513,77.71,-0.2671,-0.0327,0.2345,0.145549,34.043,-401.973043,-401.963612,-401.962668,-402.008264,9
64968,CC1(CN1)C(=O)CC#C,3.1587,78.79,-0.2412,-0.019,0.2222,0.144428,35.355,-401.906204,-401.896477,-401.895533,-401.941513,9
64969,CC1(CN1)C(=O)CC#N,6.6374,73.76,-0.2622,-0.0376,0.2246,0.134186,33.255,-418.013903,-418.004555,-418.003611,-418.049051,9
64970,CC1(CO1)C(=O)CC#C,2.0239,74.93,-0.2502,-0.0298,0.2205,0.131471,34.692,-421.788065,-421.778394,-421.77745,-421.823284,9
64971,CC1(CO1)C(=O)CC#N,5.2593,69.97,-0.2732,-0.0488,0.2244,0.121179,32.632,-437.894827,-437.885524,-437.884579,-437.929892,9
64972,C#CCC(=O)C1(CC1)O,2.673,75.75,-0.2427,-0.019,0.2238,0.131963,35.019,-421.790914,-421.7814,-421.780455,-421.825785,9
64973,C1CC1(C(=O)CC#N)O,5.958,70.77,-0.2639,-0.0372,0.2267,0.121704,32.927,-437.898142,-437.889006,-437.888061,-437.932846,9
64974,CC1(CC1)C(=N)NC=O,4.6756,78.93,-0.2494,-0.022,0.2275,0.159233,34.099,-419.23156,-419.222394,-419.221449,-419.266353,9
64975,CC1(CC1)C(=N)OC=O,2.1493,75.47,-0.2757,-0.0262,0.2495,0.145629,33.559,-439.102779,-439.093487,-439.092543,-439.138157,9
64976,CC1(CC1)C(=O)CC=O,4.154,77.26,-0.2454,-0.0276,0.2178,0.15587,34.882,-423.04536,-423.035563,-423.034619,-423.081585,9
64977,CC1(CC1)C(=O)NC=N,2.0163,81.89,-0.2551,-0.016,0.2391,0.159245,34.382,-419.24183,-419.232534,-419.23159,-419.276266,9
64978,CC1(CC1)C(=O)NC=O,5.7646,75.73,-0.2468,-0.029,0.2179,0.146346,33.53,-439.127791,-439.11855,-439.117606,-439.162491,9
64979,CC1(CC1)C(=O)OC=N,1.3329,76.76,-0.2731,-0.0225,0.2506,0.14601,33.495,-439.113809,-439.104491,-439.103547,-439.14862,9
64980,CC1(CN1)C(=N)NC=O,4.6634,75.27,-0.2471,-0.0194,0.2277,0.148141,32.96,-435.280301,-435.27133,-435.270386,-435.314275,9
64981,CC1(CN1)C(=N)OC=O,3.3042,70.94,-0.2687,-0.0208,0.2479,0.134087,32.876,-455.140763,-455.131412,-455.130467,-455.175935,9
64982,CC1(CN1)C(=O)CC=O,4.1515,74.23,-0.2432,-0.0352,0.208,0.144719,34.005,-439.08586,-439.076239,-439.075295,-439.121637,9
64983,CC1(CN1)C(=O)NC=N,4.7584,76.76,-0.2342,-0.0122,0.222,0.147621,33.453,-435.273478,-435.2642,-435.263256,-435.308002,9
64984,CC1(CN1)C(=O)NC=O,5.9839,71.67,-0.245,-0.0294,0.2155,0.135122,32.466,-455.173414,-455.164304,-455.16336,-455.207837,9
64985,CC1(CN1)C(=O)OC=N,1.7788,72.94,-0.2611,-0.0287,0.2324,0.134554,32.645,-455.148632,-455.139433,-455.138489,-455.183527,9
64986,CC1(CO1)C(=N)NC=O,3.4223,71.32,-0.2559,-0.0283,0.2275,0.13512,32.422,-455.161303,-455.152347,-455.151403,-455.195338,9
64987,CC1(CO1)C(=N)OC=O,2.7961,67.38,-0.2856,-0.0322,0.2534,0.121174,32.251,-475.021979,-475.012676,-475.011732,-475.057144,9
64988,CC1(CO1)C(=O)CC=O,0.6317,70.21,-0.2569,-0.0571,0.1998,0.132259,33.139,-458.968549,-458.959085,-458.958141,-459.003693,9
64989,CC1(CO1)C(=O)NC=N,3.6814,72.71,-0.2425,-0.0212,0.2213,0.134656,32.889,-455.154448,-455.145198,-455.144253,-455.189009,9
64990,CC1(CO1)C(=O)NC=O,4.6161,67.73,-0.2536,-0.0388,0.2147,0.122136,31.906,-475.05383,-475.044745,-475.043801,-475.088295,9
64991,CC1(CO1)C(=O)OC=N,1.4769,69.18,-0.2773,-0.0386,0.2387,0.121612,31.976,-475.030077,-475.020936,-475.019992,-475.065045,9
64992,C1CC1(C(=O)NC=O)N,4.8192,71.73,-0.2469,-0.0305,0.2164,0.135253,33.314,-455.171287,-455.161983,-455.161039,-455.206215,9
64993,NC1(CC1)C(=O)OC=N,0.4823,73.11,-0.2488,-0.0251,0.2238,0.13521,33.033,-455.158749,-455.149582,-455.148637,-455.193403,9
64994,C1CC1(C(=N)NC=O)O,4.0803,71.82,-0.2503,-0.0231,0.2273,0.135687,32.662,-455.161242,-455.152459,-455.151515,-455.195153,9
64995,OC1(CC1)C(=N)OC=O,1.4981,68.57,-0.2662,-0.0301,0.2361,0.121706,32.471,-475.025977,-475.016964,-475.01601900000003,-475.060603,9
64996,C1CC1(C(=O)CC=O)O,3.6812,70.42,-0.2467,-0.0319,0.2148,0.13192,33.822,-458.970222,-458.960694,-458.95975,-459.00591,9
64997,C1CC1(C(=O)NC=N)O,4.4845,73.69,-0.2364,-0.0142,0.2222,0.135303,33.103,-455.155973,-455.146928,-455.145984,-455.190238,9
64998,C1CC1(C(=O)NC=O)O,5.3629,68.68,-0.247,-0.0315,0.2155,0.122813,32.105,-475.055816,-475.046949,-475.046004,-475.089957,9
64999,OC1(CC1)C(=O)OC=N,1.1676,70.01,-0.2601,-0.03,0.2301,0.121979,32.502,-475.035656,-475.02657,-475.025625,-475.070113,9
65000,CC1(CC1)C(C#C)C#C,0.4598,86.3,-0.2617,0.0316,0.2933,0.155686,37.219,-348.670145,-348.66037,-348.659426,-348.704402,9
65001,CC1(CC1)C(C#C)C#N,3.7249,81.15,-0.2838,0.0115,0.2953,0.145299,35.173,-364.777142,-364.767676,-364.766732,-364.811357,9
65002,CC1(CC1)C(C#N)C#N,4.3918,76.18,-0.3089,-0.0106,0.2983,0.134942,33.163,-380.881041,-380.871926,-380.870982,-380.915091,9
65003,CC1(CN1)C(C#C)C#C,1.678,82.83,-0.2485,0.0339,0.2824,0.144362,36.367,-364.71306,-364.70335,-364.702405,-364.74743,9
65004,CC1(CN1)C(C#C)C#N,3.5294,77.8,-0.2642,0.0136,0.2778,0.133963,34.317,-380.820053,-380.810661,-380.809717,-380.854397,9
65005,CC1(CO1)C(C#C)C#C,1.5743,79.1,-0.2612,0.0296,0.2908,0.131465,35.674,-384.595602,-384.585938,-384.584994,-384.630068,9
65006,CC1(CO1)C(C#C)C#N,2.1312,74.18,-0.2826,0.0087,0.2914,0.121113,33.609,-400.701592,-400.692273,-400.691329,-400.735933,9
65007,C#CC(C#C)C1(CC1)O,1.0322,79.23,-0.2539,0.0251,0.279,0.132085,35.872,-384.596536,-384.587125,-384.586181,-384.630441,9
65008,OC1(CC1)C(C#C)C#N,3.1974,74.21,-0.2746,0.005,0.2796,0.121704,33.838,-400.702477,-400.693385,-400.692441,-400.736305,9
65009,CC1(CC1)C(C=O)C#C,2.3302,81.77,-0.2479,-0.0313,0.2166,0.155623,36.129,-385.852169,-385.842304,-385.841359,-385.887371,9
65010,CC1(CC1)C(C=O)C#N,3.0316,76.53,-0.2703,-0.0517,0.2186,0.145286,34.112,-401.957898,-401.94839,-401.947446,-401.992858,9
65011,CC1(CN1)C(C=O)C#C,3.1803,77.86,-0.2433,-0.0254,0.2179,0.14426,35.175,-401.894077,-401.884359,-401.883414,-401.928996,9
65012,CC1(CN1)C(C=O)C#N,5.113,72.81,-0.2634,-0.0447,0.2187,0.133967,33.143,-418.000501,-417.991134,-417.99019,-418.035241,9
65013,CC1(CO1)C(C=O)C#C,3.7181,74.8,-0.2534,-0.0372,0.2162,0.131381,34.57,-421.774879,-421.765151,-421.764207,-421.810393,9
65014,CC1(CO1)C(C=O)C#N,4.0273,69.16,-0.2778,-0.0512,0.2266,0.120997,32.509,-437.881807,-437.872479,-437.871535,-437.916627,9
65015,OC1(CC1)C(C=O)C#C,2.3409,74.07,-0.2543,-0.0441,0.2102,0.132372,34.286,-421.780946,-421.77178,-421.770836,-421.814892,9
65016,OC1(CC1)C(C=O)C#N,4.564,68.98,-0.2697,-0.0496,0.2201,0.121289,32.969,-437.879686,-437.870443,-437.869499,-437.914374,9
65017,CC1(CC1)C(C=O)C=O,3.84,75.82,-0.2478,-0.0358,0.212,0.155451,34.975,-423.025035,-423.015169,-423.014225,-423.060861,9
65018,CC1(CC1)N(C=N)C=O,1.9379,78.52,-0.2537,-0.021,0.2327,0.158568,34.216,-419.223863,-419.214648,-419.213704,-419.257675,9
65019,CC1(CC1)N(C=O)C=O,5.9775,73.82,-0.2483,-0.0344,0.214,0.145257,33.65,-439.11137,-439.102056,-439.101112,-439.145623,9
65020,CC1(CN1)C(C=O)C=O,2.5548,72.21,-0.2493,-0.0397,0.2096,0.144303,33.947,-439.072854,-439.063176,-439.062232,-439.108334,9
65021,CC1(CO1)C(C=O)C=O,1.4257,68.66,-0.2566,-0.0453,0.2112,0.131164,33.429,-458.95524,-458.945555,-458.94461,-458.990973,9
65022,C1CC1(C(C=O)C=O)O,1.9142,68.69,-0.2581,-0.0515,0.2066,0.132483,33.023,-458.956071,-458.946932,-458.945988,-458.990618,9
65023,CC1(CCC1)C2(CC2)C,0.0752,91.78,-0.254,0.0806,0.3347,0.228906,38.374,-352.336064,-352.326543,-352.325599,-352.369881,9
65024,CC1(CC1)C1(C)CCO1,1.5858,84.51,-0.2429,0.0833,0.3262,0.204619,36.964,-388.271203,-388.261676,-388.260732,-388.305107,9
65025,CC1(CC1)C2(COC2)C,1.774,84.22,-0.2422,0.078,0.3203,0.20502,36.594,-388.25581,-388.246352,-388.245408,-388.290081,9
65026,CC1(CC1)C2(CCC2)O,1.4349,84.85,-0.2446,0.0699,0.3145,0.205082,37.333,-388.269398,-388.260107,-388.259163,-388.302738,9
65027,CC1(CC1)C2(COC2)O,0.6832,77.79,-0.2518,0.0622,0.314,0.181055,35.573,-424.188112,-424.178869,-424.177924,-424.222077,9
65028,CC1(CCC1)C2(CC2)O,1.3053,85.14,-0.2339,0.0696,0.3035,0.204282,37.776,-388.263621,-388.253879,-388.252935,-388.298295,9
65029,CC1(CCO1)C1(O)CC1,1.2342,77.49,-0.2385,0.0704,0.309,0.179961,36.392,-424.194423,-424.184672,-424.183728,-424.229178,9
65030,CC1(CN1)C1(C)CCO1,1.5519,81.14,-0.2327,0.0775,0.3101,0.193364,36.072,-404.31286,-404.303405,-404.302461,-404.347037,9
65031,CC1(CN1)C1(O)CCC1,0.7055,81.14,-0.2397,0.072,0.3117,0.193513,36.62,-404.313813,-404.304488,-404.303544,-404.347355,9
65032,CC1(CN1)C1(O)COC1,2.0841,74.01,-0.2449,0.064,0.3089,0.169573,34.809,-440.231147,-440.221881,-440.220937,-440.265355,9
65033,CC1(CO1)C1(C)CCC1,1.6617,84.46,-0.2584,0.0821,0.3405,0.204338,37.067,-388.269932,-388.260361,-388.259416,-388.303876,9
65034,CC1(CO1)C1(C)CCO1,3.0556,77.34,-0.2409,0.0795,0.3204,0.180315,35.482,-424.194952,-424.185507,-424.184563,-424.229155,9
65035,CC1(CO1)C1(C)COC1,3.0903,77.11,-0.2429,0.0673,0.3102,0.180618,35.201,-424.187289,-424.177918,-424.176974,-424.22133,9
65036,CC1(CO1)C1(O)CCC1,1.5055,77.55,-0.2573,0.0621,0.3194,0.180281,36.179,-424.196799,-424.187292,-424.186348,-424.230878,9
65037,CC1(CO1)C1(O)COC1,2.0448,70.3,-0.2532,0.0593,0.3125,0.156652,34.18,-460.114181,-460.104951,-460.104007,-460.148395,9
65038,CC1(COC1)C2(CC2)O,3.2162,77.69,-0.2352,0.0636,0.2988,0.180569,35.908,-424.182133,-424.172571,-424.171627,-424.217059,9
65039,C1CC(C1)(C2(CC2)O)O,0.1104,78.34,-0.2312,0.0672,0.2984,0.179909,37.031,-424.193947,-424.184069,-424.183125,-424.229496,9
65040,C1CC1(C2(COC2)O)O,1.5434,70.99,-0.2528,0.0574,0.3102,0.157038,34.568,-460.114546,-460.105473,-460.104529,-460.148419,9
65041,CC1(CC1)C2(CC2)C#C,0.6965,88.45,-0.2333,0.0524,0.2857,0.180595,36.954,-349.896294,-349.88688,-349.885935,-349.931255,9
65042,CC1(CC1)C2(CC2)C#N,4.07,83.04,-0.2621,0.0348,0.2969,0.170473,34.767,-366.005084,-365.996053,-365.995109,-366.039102,9
65043,CC1(CC1)C1(CN1)C#C,1.9155,84.68,-0.2432,0.0431,0.2863,0.168973,36.164,-365.936818,-365.927469,-365.926525,-365.970787,9
65044,CC1(CC1)C1(CN1)C#N,4.9748,79.34,-0.2701,0.0234,0.2934,0.158824,34.003,-382.044276,-382.035305,-382.034361,-382.077942,9
65045,CC1(CC1)C1(CO1)C#C,1.6558,81.17,-0.2596,0.0249,0.2845,0.156332,35.337,-385.822311,-385.813079,-385.812135,-385.855993,9
65046,CC1(CC1)C1(CO1)C#N,3.8754,75.98,-0.2884,0.0035,0.2919,0.146085,33.246,-401.927664,-401.918792,-401.917847,-401.961158,9
65047,CC1(CN1)C1(CC1)C#N,3.7059,79.58,-0.2606,0.0343,0.2949,0.159179,33.848,-382.053141,-382.044232,-382.043288,-382.086641,9
65048,CC1(CN1)C1(CN1)C#C,2.6118,81.23,-0.2391,0.0399,0.279,0.158207,35.02,-381.982728,-381.973628,-381.972684,-382.016246,9
65049,CC1(CN1)C1(CN1)C#N,4.8162,75.88,-0.2625,0.02,0.2826,0.147927,32.907,-398.089999,-398.081243,-398.080299,-398.123405,9
65050,CC1(CN1)C1(CO1)C#C,2.2427,77.67,-0.2476,0.0251,0.2727,0.145122,34.404,-401.863514,-401.854428,-401.853484,-401.897167,9
65051,CC1(CN1)C1(CO1)C#N,3.6672,72.5,-0.2657,0.0036,0.2694,0.134811,32.335,-417.968812,-417.960061,-417.959117,-418.002326,9
65052,CC1(CO1)C1(CC1)C#C,0.9947,81.21,-0.2454,0.0454,0.2909,0.156336,35.463,-385.827937,-385.818673,-385.817729,-385.861648,9
65053,CC1(CO1)C1(CC1)C#N,2.5069,75.89,-0.2833,0.0263,0.3097,0.146216,33.23,-401.935754,-401.926864,-401.92592,-401.969341,9
65054,CC1(CO1)C1(CN1)C#C,2.7778,77.56,-0.2497,0.034,0.2837,0.144968,34.429,-401.859978,-401.850931,-401.849987,-401.893802,9
65055,CC1(CO1)C1(CN1)C#N,5.3548,72.25,-0.2779,0.0127,0.2906,0.134738,32.313,-417.966318,-417.957631,-417.956687,-417.99992,9
65056,CC1(CO1)C1(CO1)C#C,2.523,73.97,-0.262,0.0181,0.2801,0.132144,33.773,-421.745993,-421.736936,-421.735992,-421.779716,9
65057,CC1(CO1)C1(CO1)C#N,2.6084,68.88,-0.2861,-0.0041,0.282,0.121801,31.717,-437.850183,-437.841458,-437.840513,-437.883813,9
65058,NC1(CC1)C1(CN1)C#N,5.6575,76.1,-0.2558,0.027,0.2827,0.148189,33.548,-398.091447,-398.082658,-398.081714,-398.124808,9
65059,NC1(CC1)C1(CO1)C#N,3.9653,72.3,-0.2462,0.0052,0.2515,0.134772,33.125,-417.969366,-417.960406,-417.959462,-418.003123,9
65060,C#CC1(CC1)C2(CC2)O,1.1359,81.65,-0.2362,0.0456,0.2818,0.156787,35.841,-385.824612,-385.815523,-385.814578,-385.857994,9
65061,C1CC1(C#N)C2(CC2)O,3.6104,76.35,-0.2656,0.0278,0.2934,0.146608,33.639,-401.932796,-401.924056,-401.923112,-401.966113,9
65062,OC1(CC1)C1(CN1)C#C,1.6968,77.92,-0.238,0.0352,0.2732,0.145639,34.807,-401.86317,-401.854239,-401.853294,-401.896493,9
65063,OC1(CC1)C1(CN1)C#N,4.3544,72.68,-0.2627,0.016,0.2787,0.135326,32.709,-417.969953,-417.961348,-417.960403,-418.003225,9
65064,OC1(CC1)C1(CO1)C#C,1.2064,74.22,-0.2549,0.0167,0.2716,0.132634,34.11,-421.746295,-421.737366,-421.736421,-421.779724,9
65065,OC1(CC1)C1(CO1)C#N,2.6738,69.03,-0.2791,-0.003,0.2762,0.122254,32.09,-437.850771,-437.84216,-437.841216,-437.884108,9
65066,CC1(CC1)C2(CC2)C=O,2.8249,82.87,-0.2484,-0.0227,0.2257,0.181089,35.503,-387.075178,-387.065979,-387.065035,-387.10928,9
65067,CC1(CC1)C1(CN1)C=O,2.9155,78.95,-0.2453,-0.0232,0.2222,0.169331,34.857,-403.120135,-403.110918,-403.109974,-403.154043,9
65068,CC1(CC1)C1(CO1)C=O,2.23,75.69,-0.2539,-0.0375,0.2164,0.156646,34.048,-423.003366,-422.994267,-422.993323,-423.037114,9
65069,CC1(CN1)C1(CC1)C=O,3.295,79.37,-0.2478,-0.0214,0.2264,0.169512,34.706,-403.125453,-403.116222,-403.115278,-403.159428,9
65070,CC1(CN1)C1(CN1)C=O,3.736,75.62,-0.2414,-0.0234,0.218,0.158126,33.872,-419.161028,-419.151973,-419.151028,-419.194968,9
65071,CC1(CN1)C1(CO1)C=O,3.2561,72.27,-0.2436,-0.0365,0.2071,0.14534,33.131,-439.043339,-439.03439,-439.033446,-439.076962,9
65072,CC1(CO1)C1(CC1)C=O,2.0166,75.59,-0.2537,-0.0278,0.2259,0.156539,34.088,-423.008561,-422.999347,-422.998403,-423.042643,9
65073,CC1(CO1)C1(CN1)C=O,4.2262,72.03,-0.2523,-0.029,0.2233,0.145094,33.275,-439.042371,-439.033307,-439.032363,-439.076603,9
65074,CC1(CO1)C1(CO1)C=O,3.8137,68.62,-0.2599,-0.0429,0.217,0.132395,32.489,-458.925112,-458.916184,-458.91524,-458.958888,9
65075,C1CC1(C=O)C2(CC2)O,3.5231,76.41,-0.2425,-0.0231,0.2195,0.156388,34.893,-423.001338,-422.991955,-422.99101,-423.035917,9
65076,OC1(CC1)C1(CN1)C=O,2.3026,72.49,-0.246,-0.0273,0.2186,0.146071,33.473,-439.045688,-439.036924,-439.03598,-439.078939,9
65077,OC1(CC1)C1(CO1)C=O,2.6239,68.53,-0.253,-0.0456,0.2074,0.132286,33.202,-458.921782,-458.912633,-458.911689,-458.956173,9
65078,CC1(CC1)C12CC(C1)C2,0.1385,89.55,-0.258,0.0876,0.3456,0.206579,34.313,-351.100083,-351.091622,-351.090678,-351.133089,9
65079,CC1(CC1)C12CC(C1)O2,1.7337,82.55,-0.2326,0.0922,0.3248,0.181831,33.423,-387.0162,-387.007795,-387.006851,-387.049108,9
65080,CC1(CC1)C12CN(C1)C2,1.9668,85.51,-0.2248,0.0752,0.3001,0.194976,33.492,-367.123481,-367.115081,-367.114137,-367.156583,9
65081,CC1(CN1)C12CC(C1)O2,1.1431,78.92,-0.2321,0.0768,0.3089,0.170548,32.528,-403.055812,-403.047505,-403.04656,-403.088961,9
65082,CC1(CO1)C12CC(C1)C2,1.6954,82.35,-0.257,0.0901,0.3471,0.182492,32.712,-387.025223,-387.016924,-387.01598,-387.058342,9
65083,CC1(CO1)C12CC(C1)O2,2.6715,75.24,-0.2383,0.0867,0.325,0.157716,31.792,-422.937795,-422.929577,-422.928633,-422.970848,9
65084,CC1(CO1)C12CN(C1)C2,2.1829,78.31,-0.2283,0.0761,0.3043,0.170904,31.89,-403.047695,-403.039469,-403.038525,-403.080885,9
65085,OC1(CC1)C12CC(C1)C2,1.2728,82.64,-0.2349,0.0703,0.3051,0.182224,33.565,-387.020941,-387.012427,-387.011483,-387.054337,9
65086,OC1(CC1)C12CC(C1)O2,1.1229,75.5,-0.2335,0.0682,0.3017,0.157531,32.617,-422.93521,-422.926713,-422.925769,-422.96887,9
65087,OC1(CC1)C12CN(C1)C2,2.9373,78.63,-0.2253,0.062,0.2874,0.170655,32.724,-403.044049,-403.035616,-403.034672,-403.077544,9
65088,CC1(CC1)C12CC1CC2,0.2644,89.34,-0.2368,0.0882,0.325,0.206126,35.241,-351.118586,-351.109781,-351.108837,-351.15198,9
65089,CC1(CC1)C12CC1CO2,1.5359,82.66,-0.2241,0.0838,0.3079,0.182002,33.76,-387.037849,-387.029323,-387.028379,-387.070803,9
65090,CC1(CC1)C12CC1OC2,1.8595,81.76,-0.2257,0.0821,0.3077,0.181995,33.708,-387.032084,-387.023519,-387.022574,-387.065402,9
65091,CC1(CC1)C12CCC1N2,1.3276,85.97,-0.2375,0.0821,0.3196,0.194836,34.353,-367.163334,-367.154683,-367.153739,-367.196668,9
65092,CC1(CC1)C12CCC1O2,1.739,82.31,-0.2378,0.0852,0.323,0.181809,33.921,-387.04607,-387.037442,-387.036497,-387.079324,9
65093,CC1(CC1)C12CN1CC2,1.518,85.54,-0.2279,0.0874,0.3152,0.194609,34.326,-367.157835,-367.149185,-367.148241,-367.191009,9
65094,CC1(CN1)C12CC1CO2,0.9404,78.58,-0.2257,0.0799,0.3056,0.170687,32.883,-403.07943,-403.070943,-403.069999,-403.11252,9
65095,CC1(CN1)C12CCC1N2,1.0554,82.03,-0.2402,0.0818,0.322,0.183503,33.463,-383.205928,-383.197348,-383.196404,-383.239206,9
65096,CC1(CN1)C12CCC1O2,1.3172,78.47,-0.243,0.0782,0.3212,0.170446,33.019,-403.086956,-403.078398,-403.077453,-403.120301,9
65097,CC1(CN1)C12CN1CC2,1.7972,82.26,-0.2261,0.0766,0.3026,0.183474,33.361,-383.200724,-383.192284,-383.19134,-383.233635,9
65098,CC1(CO1)C12CC1CC2,1.5579,82.32,-0.2432,0.0865,0.3297,0.182082,33.648,-387.046312,-387.037753,-387.036809,-387.079377,9
65099,CC1(CO1)C12CC1CO2,1.0295,74.81,-0.2351,0.0727,0.3077,0.157722,32.253,-422.96176,-422.953305,-422.952361,-422.994947,9
65100,CC1(CO1)C12CC1OC2,2.7081,74.78,-0.2336,0.0673,0.301,0.15789,32.13,-422.958438,-422.950098,-422.949154,-422.991522,9
65101,CC1(CO1)C12CCC1N2,1.2126,78.24,-0.2523,0.0827,0.335,0.170557,32.831,-403.0892,-403.080641,-403.079697,-403.122664,9
65102,CC1(CO1)C12CCC1O2,2.3061,75.16,-0.2481,0.0685,0.3167,0.157649,32.275,-422.969748,-422.961356,-422.960412,-423.0028,9
65103,CC1(CO1)C12CN1CC2,2.4372,78.55,-0.2327,0.0747,0.3075,0.170555,32.726,-403.084947,-403.076558,-403.075613,-403.117814,9
65104,OC1(CC1)C12CC1CC2,1.2687,82.55,-0.2387,0.0785,0.3172,0.182498,34.047,-387.045141,-387.036652,-387.035708,-387.078064,9
65105,OC1(CC1)C12CC1CO2,2.0785,75.67,-0.2273,0.0695,0.2968,0.158195,32.651,-422.961544,-422.953252,-422.952308,-422.994346,9
65106,OC1(CC1)C12CC1OC2,2.0204,74.98,-0.2278,0.0737,0.3015,0.158268,32.505,-422.955885,-422.947648,-422.946704,-422.98886,9
65107,OC1(CC1)C12CCC1N2,2.5713,79.09,-0.2281,0.0751,0.3032,0.171292,32.924,-403.091848,-403.083634,-403.082689,-403.124512,9
65108,OC1(CC1)C12CCC1O2,1.8807,75.54,-0.2424,0.0737,0.3161,0.158018,32.741,-422.971004,-422.962659,-422.961715,-423.003909,9
65109,OC1(CC1)C12CN1CC2,2.1372,78.04,-0.2332,0.063,0.2962,0.170717,33.265,-403.083145,-403.074674,-403.07373,-403.116205,9
65110,CC1(CC1)C2=CCCC2,0.2067,92.1,-0.2217,0.0326,0.2543,0.206613,35.3,-351.165996,-351.156896,-351.155951,-351.199989,9
65111,CC1(CC1)C2=CCOC2,1.8352,85.08,-0.2236,0.0217,0.2453,0.182305,33.764,-387.08274,-387.073714,-387.07277,-387.117214,9
65112,CC1(CC1)C2=NCCO2,1.1253,81.05,-0.2301,0.0284,0.2585,0.171711,32.506,-403.162881,-403.154061,-403.153116,-403.197643,9
65113,CC1(CN1)C1=CCCC1,1.6116,88.85,-0.2179,0.0329,0.2508,0.195412,34.325,-367.208234,-367.199311,-367.198367,-367.24203,9
65114,CC1(CN1)C1=CCOC1,2.3897,81.85,-0.2219,0.0212,0.2431,0.171215,32.728,-403.124822,-403.116049,-403.115104,-403.158718,9
65115,CC1(CN1)C1=NCCO1,1.8464,77.06,-0.2402,0.0223,0.2625,0.160372,31.638,-419.199666,-419.19102,-419.190075,-419.233784,9
65116,CC1(CO1)C1=CCCC1,1.7851,84.99,-0.2276,0.0243,0.2519,0.182542,33.676,-387.092486,-387.083618,-387.082674,-387.126266,9
65117,CC1(CO1)C1=CCOC1,1.3253,78.06,-0.2296,0.012,0.2416,0.15827,32.096,-423.008463,-422.999733,-422.998788,-423.042381,9
65118,CC1(CO1)C1=NCCN1,1.7771,77.03,-0.2112,0.0253,0.2364,0.159852,32.321,-419.204632,-419.195956,-419.195011,-419.238235,9
65119,CC1(CO1)C1=NCCO1,2.1764,73.31,-0.2465,0.008,0.2545,0.147427,31.01,-439.082064,-439.073449,-439.072505,-439.116376,9
65120,C1CC=C(C1)C2(CC2)O,1.3662,86.1,-0.2167,0.0292,0.2459,0.183094,34.061,-387.092511,-387.083838,-387.082894,-387.125783,9
65121,C1CC1(C2=CCOC2)O,1.4509,79.19,-0.223,0.0185,0.2415,0.158775,32.512,-423.008545,-422.999952,-422.999008,-423.042128,9
65122,C1CC1(C2=NCCO2)O,2.2565,73.85,-0.2356,0.0213,0.2569,0.147879,31.449,-439.085161,-439.076642,-439.075698,-439.119004,9
65123,CC1(CC1)C1C2CC1C2,0.1093,89.36,-0.2602,0.0958,0.356,0.206938,33.832,-351.090347,-351.082044,-351.0811,-351.123042,9
65124,CC1(CC1)C1C2CC1O2,2.0406,81.59,-0.2323,0.079,0.3113,0.182159,32.904,-387.001991,-386.993731,-386.992787,-387.034824,9
65125,CC1(CN1)C1C2CN1C2,1.4454,82.78,-0.2229,0.078,0.3009,0.184043,32.154,-383.1596,-383.151501,-383.150556,-383.192319,9
65126,CC1(CO1)C1C2CC1C2,1.6316,82.37,-0.2582,0.0943,0.3525,0.182758,32.26,-387.017936,-387.009779,-387.008835,-387.050908,9
65127,CC1(CO1)C1C2CC1O2,1.9442,74.7,-0.2365,0.08,0.3165,0.15806,31.292,-422.929413,-422.921334,-422.92039,-422.962415,9
65128,CC1(CO1)C1C2CN1C2,1.934,78.93,-0.229,0.0814,0.3104,0.171159,31.488,-403.043517,-403.035465,-403.034521,-403.076252,9
65129,OC1(CC1)C1C2CC1C2,1.2447,82.35,-0.2351,0.0743,0.3094,0.182522,33.095,-387.012119,-387.003716,-387.002772,-387.045446,9
65130,OC1(CC1)C1C2CC1O2,1.5553,74.59,-0.2324,0.0686,0.301,0.158436,31.74,-422.925917,-422.917909,-422.916965,-422.958677,9
65131,CC1(CC1)C1C2CCC12,0.2911,88.46,-0.2405,0.0903,0.3307,0.206516,34.83,-351.110009,-351.101296,-351.100352,-351.143219,9
65132,CC1(CC1)C1C2CCN12,1.5522,84.77,-0.2241,0.0875,0.3116,0.194946,33.976,-367.147952,-367.139399,-367.138454,-367.180855,9
65133,CC1(CC1)C1C2COC12,1.5343,81.25,-0.231,0.0797,0.3107,0.182523,33.12,-387.027086,-387.018734,-387.017789,-387.059857,9
65134,CC1(CN1)C1C2CCN12,1.9593,81.53,-0.2217,0.0739,0.2956,0.183717,32.992,-383.192307,-383.183914,-383.18297,-383.225172,9
65135,CC1(CO1)C1C2CCC12,1.6839,81.48,-0.2427,0.0863,0.3289,0.182328,33.227,-387.03947,-387.030936,-387.029992,-387.072855,9
65136,CC1(CO1)C1C2CCN12,1.5652,77.71,-0.2281,0.0841,0.3122,0.170775,32.355,-403.07677,-403.06841,-403.067466,-403.109683,9
65137,CC1(CO1)C1C2COC12,2.57,74.29,-0.2341,0.0789,0.313,0.158339,31.546,-422.954417,-422.946223,-422.945278,-422.987422,9
65138,OC1(CC1)C1C2CCC12,1.2975,82.89,-0.2262,0.0648,0.291,0.182233,34.013,-387.032264,-387.023523,-387.022579,-387.066144,9
65139,OC1(CC1)C1C2CCN12,0.9047,78.5,-0.2254,0.0612,0.2866,0.171251,32.684,-403.07193,-403.063704,-403.06276,-403.105085,9
65140,OC1(CC1)C1C2COC12,0.8136,74.31,-0.2336,0.0732,0.3068,0.158192,32.352,-422.949937,-422.941504,-422.940559,-422.983427,9
65141,CC1(CC1)C1CC(=N)O1,2.7843,80.45,-0.2614,0.0285,0.2899,0.170588,33.577,-403.143781,-403.135017,-403.134073,-403.177382,9
65142,CC1(CC1)C2CC(=O)C2,2.9832,83.13,-0.2377,-0.016,0.2218,0.180985,34.975,-387.090073,-387.080954,-387.08001,-387.124409,9
65143,CC1(CC1)C1CC(=O)N1,3.7517,79.61,-0.247,0.0326,0.2796,0.170553,34.079,-403.164592,-403.155709,-403.154765,-403.198267,9
65144,CC1(CC1)C1CC(=O)O1,4.0848,75.34,-0.2732,0.0106,0.2838,0.158577,32.561,-423.048738,-423.040152,-423.039208,-423.082195,9
65145,CC1(CC1)N2CC(=O)C2,2.6379,80.01,-0.218,-0.0226,0.1953,0.168974,34.07,-403.12254,-403.113645,-403.112701,-403.156225,9
65146,CC1(CN1)C1CC(=N)O1,2.9019,77.25,-0.2555,0.0282,0.2836,0.159382,32.694,-419.184081,-419.175415,-419.174471,-419.21796,9
65147,CC1(CN1)C1CC(=O)N1,3.8396,76.38,-0.2468,0.0338,0.2807,0.15945,33.162,-419.205807,-419.19702,-419.196076,-419.239704,9
65148,CC1(CN1)C1CC(=O)O1,3.8321,72.06,-0.2604,0.0105,0.2708,0.147371,31.679,-439.089056,-439.08057,-439.079625,-439.122788,9
65149,CC1(CO1)C1CC(=N)O1,2.6123,73.13,-0.2621,0.0224,0.2845,0.146331,32.034,-439.065966,-439.057368,-439.056424,-439.099634,9
65150,CC1(CO1)C1CC(=O)C1,3.7285,75.76,-0.2414,-0.0157,0.2257,0.156968,33.266,-423.019024,-423.010198,-423.009254,-423.052823,9
65151,CC1(CO1)C1CC(=O)N1,4.9073,72.5,-0.2488,0.0349,0.2837,0.146403,32.517,-439.088768,-439.080047,-439.079103,-439.122538,9
65152,CC1(CO1)C1CC(=O)O1,4.2863,68.08,-0.2732,0.0041,0.2773,0.134326,31.011,-458.970428,-458.962009,-458.961065,-459.003951,9
65153,OC1(CC1)C1CC(=N)O1,2.9077,73.25,-0.2607,0.0264,0.2871,0.146715,32.491,-439.0667,-439.058181,-439.057237,-439.100174,9
65154,C1CC1(C2CC(=O)C2)O,4.3188,76.29,-0.2332,-0.01,0.2232,0.156642,34.186,-423.015626,-423.006436,-423.005492,-423.050351,9
65155,OC1(CC1)C1CC(=O)N1,4.1272,72.96,-0.2464,0.0335,0.28,0.146768,32.992,-439.088442,-439.079745,-439.0788,-439.122194,9
65156,OC1(CC1)C1CC(=O)O1,3.8275,68.22,-0.2743,0.0082,0.2825,0.134665,31.499,-458.971706,-458.963346,-458.962402,-459.005077,9
65157,CC1(CC1)C1CC1C#C,0.7458,88.94,-0.2329,0.0485,0.2814,0.180961,36.557,-349.896567,-349.887216,-349.886272,-349.930524,9
65158,CC1(CC1)C1CC1C#N,4.0736,83.6,-0.2614,0.0301,0.2914,0.170729,34.383,-366.005637,-365.996628,-365.995684,-366.039653,9
65159,CC1(CC1)C1NC1C#C,1.538,85.94,-0.2374,0.0356,0.2731,0.16944,35.716,-365.936654,-365.927356,-365.926412,-365.970884,9
65160,CC1(CC1)C1NC1C#N,4.5928,80.59,-0.2629,0.0153,0.2782,0.159197,33.599,-382.043863,-382.034944,-382.034,-382.077797,9
65161,CC1(CC1)C1OC1C#C,1.7108,82.32,-0.2478,0.0199,0.2677,0.156621,34.954,-385.819305,-385.810062,-385.809118,-385.853815,9
65162,CC1(CC1)C1OC1C#N,3.7144,77.0,-0.2753,-0.003,0.2723,0.146361,32.875,-401.924441,-401.915585,-401.91464,-401.958415,9
65163,CC1(CC1)N1CC1C#C,0.8463,86.15,-0.2215,0.0347,0.2563,0.168681,35.831,-365.929535,-365.920319,-365.919375,-365.963271,9
65164,CC1(CC1)N1CC1C#N,3.0111,80.8,-0.2457,0.0137,0.2594,0.158471,33.683,-382.03667,-382.02783,-382.026885,-382.070198,9
65165,CC1(CN1)C1CC1C#N,2.7922,79.84,-0.2514,0.0279,0.2793,0.15951,33.434,-382.048297,-382.039471,-382.038527,-382.082064,9
65166,CC1(CN1)C1NC1C#C,2.721,81.9,-0.229,0.0402,0.2692,0.158035,34.757,-381.977065,-381.967911,-381.966967,-382.011043,9
65167,CC1(CN1)C1NC1C#N,3.1285,76.61,-0.2547,0.0124,0.2671,0.14796,32.663,-398.086861,-398.078088,-398.077144,-398.120759,9
65168,CC1(CN1)C1OC1C#C,3.016,78.08,-0.2376,0.0242,0.2617,0.145168,34.023,-401.859771,-401.850672,-401.849727,-401.893818,9
65169,CC1(CN1)C1OC1C#N,4.8592,72.96,-0.2546,0.0022,0.2567,0.134997,31.892,-417.965521,-417.956833,-417.955889,-417.999169,9
65170,CC1(CO1)C1CC1C#C,2.1661,81.39,-0.2394,0.0502,0.2895,0.156741,34.908,-385.826203,-385.817036,-385.816092,-385.859962,9
65171,CC1(CO1)C1CC1C#N,5.412,76.09,-0.2787,0.0308,0.3095,0.146559,32.726,-401.934063,-401.925268,-401.924324,-401.967715,9
65172,CC1(CO1)C1NC1C#C,1.9571,78.13,-0.2482,0.0275,0.2756,0.145245,34.128,-401.863359,-401.854264,-401.85332,-401.897541,9
65173,CC1(CO1)C1NC1C#N,3.3773,72.94,-0.2707,0.0064,0.2771,0.134951,32.039,-417.969443,-417.960718,-417.959774,-418.003395,9
65174,CC1(CO1)C1OC1C#C,2.4355,74.37,-0.256,0.0189,0.2749,0.132366,33.294,-421.74362,-421.734604,-421.73366,-421.77757,9
65175,CC1(CO1)C1OC1C#N,5.1859,69.32,-0.2816,-0.0044,0.2772,0.122065,31.234,-437.847825,-437.839181,-437.838237,-437.881587,9
65176,OC1(CC1)C1CC1C#C,1.3756,82.53,-0.2383,0.0385,0.2768,0.157413,35.027,-385.827586,-385.818702,-385.817758,-385.860898,9
65177,OC1(CC1)C1CC1C#N,3.8969,76.89,-0.2623,0.023,0.2853,0.147203,32.885,-401.93589,-401.927351,-401.926407,-401.969101,9
65178,OC1(CC1)C1NC1C#C,2.6249,79.3,-0.2263,0.0316,0.2579,0.145826,34.254,-401.864773,-401.855918,-401.854974,-401.898323,9
65179,OC1(CC1)C1NC1C#N,5.6437,74.2,-0.2486,0.0124,0.261,0.135542,32.188,-417.971057,-417.962561,-417.961617,-418.004382,9
65180,OC1(CC1)C1OC1C#C,1.4286,74.2,-0.2537,0.0188,0.2725,0.132717,33.831,-421.74373,-421.73476,-421.733816,-421.777505,9
65181,OC1(CC1)C1OC1C#N,2.2865,68.82,-0.2763,-0.0101,0.2661,0.122455,31.668,-437.85023,-437.841643,-437.840699,-437.884076,9
65182,CC1(CC1)C1CC1C=O,3.3102,83.89,-0.2421,-0.0147,0.2274,0.181067,35.319,-387.079233,-387.069913,-387.068969,-387.113517,9
65183,CC1(CC1)C1CN1C=O,3.7358,80.84,-0.2476,0.008,0.2556,0.169881,34.135,-403.129962,-403.120819,-403.119875,-403.164108,9
65184,CC1(CC1)C1NC1C=O,3.1635,80.08,-0.2476,-0.0259,0.2217,0.169555,34.503,-403.116471,-403.107237,-403.106293,-403.151355,9
65185,CC1(CC1)C1OC1C=O,2.9574,76.36,-0.2595,-0.0425,0.217,0.156502,33.725,-422.995472,-422.986291,-422.985347,-423.029988,9
65186,CC1(CC1)N1CC1C=O,2.8615,81.55,-0.228,-0.0279,0.2001,0.168631,34.718,-403.109645,-403.100452,-403.099507,-403.143697,9
65187,CC1(CN1)C1CN1C=O,3.0317,77.06,-0.2514,0.0037,0.2551,0.158672,33.174,-419.171441,-419.162475,-419.161531,-419.20547,9
65188,CC1(CN1)C1NC1C=O,4.2235,77.17,-0.235,-0.0168,0.2182,0.158428,33.543,-419.160904,-419.151812,-419.150868,-419.19543,9
65189,CC1(CN1)C1OC1C=O,1.7505,72.66,-0.2521,-0.046,0.2062,0.145405,32.745,-439.038704,-439.029729,-439.028785,-439.072865,9
65190,CC1(CO1)C1CC1C=O,4.3147,76.71,-0.2409,-0.0152,0.2257,0.157041,33.684,-423.007605,-422.998507,-422.997563,-423.041725,9
65191,CC1(CO1)C1CN1C=O,4.9952,73.23,-0.2482,0.0081,0.2563,0.145659,32.487,-439.055619,-439.046691,-439.045747,-439.089626,9
65192,CC1(CO1)C1NC1C=O,4.6533,73.23,-0.242,-0.0224,0.2196,0.145539,32.89,-439.044984,-439.03597,-439.035026,-439.079311,9
65193,CC1(CO1)C1OC1C=O,3.358,68.82,-0.2558,-0.0314,0.2245,0.132641,31.956,-458.919992,-458.911215,-458.91027,-458.953554,9
65194,OC1(CC1)C1CC1C=O,2.6924,78.14,-0.2433,-0.0201,0.2232,0.157353,34.108,-423.003278,-422.994233,-422.993289,-423.037587,9
65195,OC1(CC1)C1CN1C=O,4.4175,74.32,-0.2448,0.014,0.2588,0.146133,32.853,-439.056234,-439.047443,-439.046499,-439.090016,9
65196,OC1(CC1)C1NC1C=O,3.9792,74.41,-0.246,-0.025,0.2209,0.146172,33.072,-439.047158,-439.038365,-439.037421,-439.08103,9
65197,OC1(CC1)C1OC1C=O,3.3693,70.99,-0.2512,-0.0428,0.2085,0.133123,32.137,-458.924015,-458.915319,-458.914375,-458.957822,9
65198,CC1(CC1)C1CC2CC12,0.2243,88.96,-0.2467,0.082,0.3286,0.206532,34.828,-351.112423,-351.103791,-351.102847,-351.145499,9
65199,CC1(CC1)C1CC2CN12,1.4336,84.63,-0.2271,0.0861,0.3132,0.194783,34.049,-367.152277,-367.14372,-367.142776,-367.185181,9
65200,CC1(CC1)C1CC2OC12,1.6899,81.81,-0.2437,0.0824,0.326,0.182081,33.397,-387.037477,-387.028994,-387.02805,-387.070663,9
65201,CC1(CC1)C1OC2CC12,1.4716,81.5,-0.2331,0.0842,0.3173,0.182184,33.449,-387.032392,-387.023961,-387.023017,-387.065272,9
65202,CC1(CN1)C1CC2CN12,1.5246,81.3,-0.2244,0.0765,0.3009,0.183585,33.103,-383.19742,-383.189007,-383.188062,-383.230247,9
65203,CC1(CN1)C1OC2CC12,2.3254,78.16,-0.2264,0.0752,0.3016,0.170958,32.45,-403.075127,-403.066865,-403.065921,-403.107884,9
65204,CC1(CO1)C1CC2CC12,1.7996,81.14,-0.2448,0.0873,0.3322,0.182412,33.221,-387.042913,-387.034476,-387.033532,-387.075827,9
65205,CC1(CO1)C1CC2CN12,1.6127,77.51,-0.2309,0.0853,0.3162,0.170749,32.403,-403.081496,-403.073168,-403.072224,-403.114274,9
65206,CC1(CO1)C1CC2NC12,2.88,78.48,-0.2305,0.075,0.3055,0.170817,32.554,-403.079117,-403.07075,-403.069806,-403.112271,9
65207,CC1(CO1)C1CC2OC12,3.2836,74.2,-0.2471,0.0798,0.3269,0.157814,31.8,-422.962786,-422.954485,-422.953541,-422.995913,9
65208,CC1(CO1)C1OC2CC12,1.9865,74.28,-0.2367,0.0766,0.3133,0.158099,31.777,-422.959935,-422.951726,-422.950782,-422.992714,9
65209,OC1(CC1)C1CC2CC12,1.4524,82.02,-0.2401,0.0796,0.3197,0.182825,33.653,-387.04069,-387.032316,-387.031372,-387.073562,9
65210,OC1(CC1)C1CC2CN12,0.2881,78.45,-0.2271,0.0743,0.3014,0.171309,32.74,-403.077718,-403.069478,-403.068534,-403.110606,9
65211,OC1(CC1)C1CC2NC12,3.4765,78.91,-0.222,0.0694,0.2914,0.171745,32.274,-403.085225,-403.077285,-403.076341,-403.117542,9
65212,OC1(CC1)C1CC2OC12,1.6951,74.16,-0.2469,0.0745,0.3215,0.158325,32.291,-422.96263,-422.954417,-422.953473,-422.995471,9
65213,OC1(CC1)C1CN2CC12,2.992,78.37,-0.2255,0.0599,0.2854,0.170558,33.132,-403.07508,-403.066396,-403.065452,-403.109141,9
65214,OC1(CC1)C1OC2CC12,2.171,74.08,-0.2381,0.0614,0.2995,0.158395,32.312,-422.957558,-422.949376,-422.948432,-422.990282,9
65215,CC1(CC1)C1CC=CC1,0.0956,89.57,-0.2338,0.0318,0.2655,0.206739,34.958,-351.159259,-351.150432,-351.149488,-351.192636,9
65216,CC1(CC1)C1CN=CO1,1.7781,78.14,-0.2475,0.0238,0.2713,0.171858,32.213,-403.154872,-403.146406,-403.145462,-403.188274,9
65217,CC1(CN1)C1CN=CO1,2.2956,74.68,-0.2454,0.0242,0.2696,0.160632,31.323,-419.19654,-419.188184,-419.18724,-419.230026,9
65218,CC1(CO1)C1CC=CC1,1.6633,82.56,-0.2356,0.0292,0.2648,0.182725,33.382,-387.086627,-387.078019,-387.077075,-387.119914,9
65219,CC1(CO1)C1CN=CO1,1.9587,71.1,-0.2515,0.0187,0.2702,0.147662,30.686,-439.078986,-439.070651,-439.069707,-439.112645,9
65220,OC1(CC1)C1CC=CC1,1.4513,83.2,-0.2285,0.037,0.2654,0.182391,34.298,-387.083977,-387.075038,-387.074094,-387.117885,9
65221,OC1(CC1)C1CN=CO1,0.6842,70.97,-0.25,0.0176,0.2676,0.148029,31.127,-439.078377,-439.070154,-439.06921,-439.111601,9
65222,CC1(CC1)C1CCC1=O,2.5961,82.55,-0.2399,-0.0201,0.2198,0.181153,34.816,-387.092288,-387.083136,-387.082192,-387.126444,9
65223,CC1(CC1)C1CNC1=O,3.4637,79.11,-0.2475,0.0344,0.282,0.170927,33.882,-403.162636,-403.153656,-403.152712,-403.196408,9
65224,CC1(CC1)C1COC1=N,2.3994,79.44,-0.2634,0.0256,0.2889,0.171007,33.322,-403.138419,-403.129677,-403.128733,-403.171912,9
65225,CC1(CC1)C1COC1=O,3.9235,74.47,-0.2731,0.0081,0.2812,0.158992,32.302,-423.043144,-423.034542,-423.033598,-423.076623,9
65226,CC1(CC1)C1NCC1=O,2.4873,79.89,-0.2406,-0.0244,0.2162,0.169913,34.067,-403.130157,-403.12114,-403.120196,-403.164155,9
65227,CC1(CC1)C1OCC1=O,1.0617,76.24,-0.2504,-0.0317,0.2187,0.157309,33.118,-423.010747,-423.001842,-423.000898,-423.044732,9
65228,CC1(CC1)N2CCC2=O,3.4514,80.8,-0.2363,0.0374,0.2737,0.170532,33.615,-403.162775,-403.153767,-403.152823,-403.197158,9
65229,CC1(CN1)C1CCC1=O,1.8466,79.39,-0.238,-0.0187,0.2193,0.170083,33.855,-403.13297,-403.123963,-403.123019,-403.167288,9
65230,CC1(CN1)C1CNC1=O,2.9026,75.91,-0.2458,0.0344,0.2802,0.159721,32.973,-419.203089,-419.194215,-419.193271,-419.237167,9
65231,CC1(CN1)C1COC1=N,2.0736,76.2,-0.2506,0.025,0.2756,0.159764,32.438,-419.179035,-419.170375,-419.169431,-419.212946,9
65232,CC1(CN1)C1COC1=O,3.4386,71.29,-0.2579,0.0076,0.2655,0.147777,31.399,-439.08365,-439.075152,-439.074207,-439.117474,9
65233,CC1(CN1)C1NCC1=O,1.4691,76.18,-0.2415,-0.0262,0.2152,0.158784,33.088,-419.172368,-419.163515,-419.162571,-419.206328,9
65234,CC1(CN1)C1OCC1=O,1.9389,72.2,-0.2416,-0.0267,0.2149,0.146263,32.064,-439.053468,-439.04483,-439.043885,-439.087004,9
65235,CC1(CO1)C1CCC1=O,1.3326,75.67,-0.2434,-0.025,0.2183,0.157099,33.233,-423.016447,-423.007457,-423.006513,-423.050969,9
65236,CC1(CO1)C1CNC1=O,2.1966,72.24,-0.2507,0.0283,0.2791,0.146782,32.335,-439.086623,-439.077788,-439.076843,-439.120787,9
65237,CC1(CO1)C1COC1=N,0.7706,72.51,-0.2664,0.0187,0.2852,0.146832,31.795,-439.062212,-439.053598,-439.052653,-439.096173,9
65238,CC1(CO1)C1COC1=O,2.2075,67.69,-0.273,0.0012,0.2742,0.134829,30.761,-458.96647,-458.958015,-458.957071,-459.000343,9
65239,CC1(CO1)C1NCC1=O,3.5205,72.27,-0.2454,-0.0274,0.2179,0.145841,32.415,-439.055616,-439.046826,-439.045882,-439.089592,9
65240,CC1(CO1)C1OCC1=O,1.9917,68.52,-0.2573,-0.0339,0.2234,0.133334,31.404,-458.936514,-458.927928,-458.926984,-458.970087,9
65241,OC1(CC1)C1CCC1=O,1.8525,75.38,-0.2408,-0.022,0.2188,0.156866,34.047,-423.014193,-423.005045,-423.004101,-423.048537,9
65242,OC1(CC1)C1CNC1=O,2.7986,71.93,-0.243,0.0333,0.2762,0.14655,33.161,-439.084916,-439.075923,-439.074979,-439.118959,9
65243,OC1(CC1)C1COC1=N,2.0277,72.22,-0.2469,0.0244,0.2712,0.146629,32.608,-439.060686,-439.051919,-439.050974,-439.094477,9
65244,OC1(CC1)C1COC1=O,3.565,67.35,-0.2544,0.0065,0.2609,0.13457,31.594,-458.965066,-458.956431,-458.955487,-458.998876,9
65245,OC1(CC1)C1NCC1=O,3.692,73.12,-0.2361,-0.0289,0.2072,0.14658,32.451,-439.057545,-439.049019,-439.048075,-439.091042,9
65246,OC1(CC1)C1OCC1=O,0.9807,69.33,-0.2574,-0.0362,0.2212,0.133686,31.767,-458.934276,-458.925727,-458.924783,-458.967974,9
65247,CC1(CC1)C1CCC=C1,0.2988,90.82,-0.2354,0.0263,0.2618,0.206587,35.102,-351.15958,-351.150666,-351.149722,-351.193228,9
65248,CC1(CC1)C1COC=N1,1.4177,78.7,-0.248,0.0202,0.2682,0.17195,32.174,-403.153074,-403.144619,-403.143675,-403.186426,9
65249,CC1(CC1)C1OCC=C1,1.3997,84.35,-0.2313,0.0169,0.2482,0.182213,33.671,-387.083292,-387.074475,-387.073531,-387.117003,9
65250,CC1(CN1)C1COC=N1,1.4026,75.06,-0.2428,0.0212,0.264,0.160798,31.262,-419.194864,-419.186504,-419.18556,-419.228445,9
65251,CC1(CN1)C1OCC=C1,1.8704,80.11,-0.2264,0.0205,0.2469,0.171379,32.545,-403.123519,-403.115039,-403.114095,-403.1567,9
65252,CC1(CO1)C1CCC=C1,1.7596,83.1,-0.2391,0.0207,0.2597,0.182685,33.463,-387.086449,-387.077688,-387.076744,-387.120239,9
65253,CC1(CO1)C1COC=N1,2.1597,71.6,-0.2502,0.0197,0.2699,0.148015,30.517,-439.078251,-439.070049,-439.069105,-439.111479,9
65254,CC1(CO1)C1OCC=C1,1.4659,76.3,-0.2332,0.0146,0.2478,0.158457,31.89,-423.007728,-422.999271,-422.998327,-423.041068,9
65255,OC1(CC1)C1CCC=C1,1.1628,82.79,-0.235,0.024,0.259,0.182544,34.223,-387.082285,-387.073385,-387.07244,-387.116103,9
65256,OC1(CC1)C1COC=N1,0.9187,72.0,-0.2516,0.0155,0.2671,0.148489,30.798,-439.080977,-439.072875,-439.071931,-439.114032,9
65257,OC1(CC1)C1OCC=C1,1.574,77.28,-0.2378,0.0143,0.2521,0.158882,32.218,-423.00941,-423.001069,-423.000125,-423.042515,9
65258,CC1(CC1)C2CCCC2,0.0977,92.01,-0.2574,0.0795,0.3369,0.230481,36.728,-352.366208,-352.35667,-352.355726,-352.401254,9
65259,CC1(CC1)C1CCCO1,1.5624,85.32,-0.2394,0.0837,0.3231,0.206618,35.011,-388.292614,-388.283509,-388.282565,-388.326783,9
65260,CC1(CC1)C1CCOC1,1.6902,85.0,-0.2382,0.0766,0.3148,0.206571,35.045,-388.285091,-388.275796,-388.274851,-388.320332,9
65261,CC1(CC1)C1COCO1,1.2393,77.68,-0.252,0.0853,0.3373,0.18286,33.295,-424.214325,-424.205489,-424.204545,-424.248175,9
65262,CC1(CC1)C2OCCO2,1.0159,78.88,-0.2516,0.0873,0.339,0.182516,33.465,-424.21888,-424.209867,-424.208923,-424.253249,9
65263,CC1(CN1)C1CCCO1,1.3795,81.7,-0.2391,0.0737,0.3128,0.195597,34.023,-404.333493,-404.324575,-404.323631,-404.367567,9
65264,CC1(CN1)C1COCO1,0.8223,74.36,-0.2448,0.0754,0.3202,0.17173,32.317,-440.256753,-440.248065,-440.247121,-440.290646,9
65265,CC1(CN1)C1OCCO1,1.3299,73.99,-0.2356,0.0764,0.312,0.171692,32.368,-440.259313,-440.25059,-440.249645,-440.293172,9
65266,CC1(CO1)C1CCCC1,1.6727,84.63,-0.2585,0.0812,0.3396,0.20668,34.957,-388.293771,-388.284653,-388.283709,-388.328062,9
65267,CC1(CO1)C1CCCO1,1.4602,77.95,-0.248,0.0758,0.3238,0.182576,33.422,-424.216918,-424.208002,-424.207058,-424.251156,9
65268,CC1(CO1)C1CCOC1,1.0286,77.39,-0.252,0.0705,0.3225,0.182808,33.275,-424.210577,-424.201658,-424.200714,-424.245288,9
65269,CC1(CO1)C1COCO1,0.9883,70.72,-0.2575,0.0827,0.3402,0.158865,31.633,-460.139674,-460.131071,-460.130127,-460.173486,9
65270,CC1(CO1)C1OCCO1,0.2888,70.18,-0.2475,0.0894,0.3369,0.158823,31.687,-460.142761,-460.134107,-460.133163,-460.176693,9
65271,C1CCC(C1)C2(CC2)O,1.302,85.07,-0.2511,0.0711,0.3222,0.206797,35.533,-388.293467,-388.284295,-388.283351,-388.327988,9
65272,OC1(CC1)C1CCCO1,1.163,77.89,-0.2426,0.0772,0.3198,0.183001,33.817,-424.216824,-424.208064,-424.20712,-424.250521,9
65273,OC1(CC1)C1CCOC1,2.6466,77.74,-0.2344,0.059,0.2933,0.18274,34.07,-424.209518,-424.200402,-424.199458,-424.244292,9
65274,OC1(CC1)C1COCO1,1.0497,70.51,-0.251,0.0691,0.3202,0.159077,32.195,-460.138599,-460.130018,-460.129074,-460.17227,9
65275,C1CC1(C2OCCO2)O,1.6277,71.71,-0.2409,0.0788,0.3196,0.159205,32.014,-460.143368,-460.134941,-460.133996,-460.17672,9
65276,CC1(CC1)N=C2CCO2,1.9,85.42,-0.2239,0.0311,0.255,0.170315,33.54,-403.132089,-403.123193,-403.122249,-403.166349,9
65277,CC1(CC1)N=CNC=O,1.9065,84.43,-0.2392,-0.0223,0.2169,0.158065,34.5,-419.226065,-419.216601,-419.215657,-419.261019,9
65278,CC1(CC1)N=COC=O,3.8785,77.58,-0.2539,-0.029,0.2249,0.14492,33.697,-439.092988,-439.0835,-439.082556,-439.128242,9
65279,CC1(CC11CCC1)C#C,0.8577,89.92,-0.2323,0.0529,0.2852,0.180646,36.341,-349.903796,-349.894311,-349.893366,-349.937902,9
65280,CC1(CC11CCC1)C#N,4.2798,84.28,-0.2685,0.0346,0.3031,0.170488,34.165,-366.012779,-366.00364,-366.002695,-366.046792,9
65281,CC1(CC11CCO1)C#C,2.2332,83.05,-0.2223,0.053,0.2753,0.156736,34.719,-385.82318,-385.813971,-385.813027,-385.857018,9
65282,CC1(CC11CCO1)C#N,5.6276,77.48,-0.2455,0.034,0.2794,0.146556,32.558,-401.931594,-401.922745,-401.921801,-401.965254,9
65283,CC1(CC11COC1)C#C,1.7359,82.25,-0.2419,0.0449,0.2868,0.157046,34.422,-385.820287,-385.811135,-385.810191,-385.854018,9
65284,CC1(CC11COC1)C#N,3.9672,76.76,-0.2585,0.0256,0.2841,0.146846,32.275,-401.927745,-401.91894,-401.917996,-401.961357,9
65285,CC1(NC11CCC1)C#C,1.2091,86.58,-0.2317,0.036,0.2677,0.169296,35.507,-365.95008,-365.94081,-365.939866,-365.983839,9
65286,CC1(NC11CCC1)C#N,3.1721,81.01,-0.2598,0.016,0.2758,0.158997,33.406,-382.057145,-382.048213,-382.04726900000003,-382.09079,9
65287,CC1(NC11COC1)C#C,1.5374,78.97,-0.2416,0.027,0.2686,0.145426,33.705,-401.865404,-401.856349,-401.855405,-401.8991,9
65288,CC1(NC11COC1)C#N,2.3859,73.6,-0.2628,0.0058,0.2686,0.135079,31.64,-417.970853,-417.962131,-417.961187,-418.004436,9
65289,CC1(OC11CCC1)C#C,1.7895,82.5,-0.2543,0.0256,0.2799,0.156332,34.873,-385.834198,-385.825013,-385.824069,-385.867909,9
65290,CC1(OC11CCC1)C#N,4.1053,77.07,-0.2854,0.005,0.2904,0.145983,32.829,-401.939923,-401.931062,-401.930118,-401.973531,9
65291,CC1(OC11COC1)C#C,1.779,75.03,-0.2548,0.0156,0.2704,0.13249,33.059,-421.748331,-421.739366,-421.738422,-421.781984,9
65292,CC1(OC11COC1)C#N,3.243,69.77,-0.2707,-0.0062,0.2645,0.12213,31.028,-437.852299,-437.843665,-437.842721,-437.88582,9
65293,NC1(CC11CCC1)C#N,3.1775,81.02,-0.2663,0.0293,0.2957,0.159791,33.596,-382.057317,-382.048469,-382.047525,-382.090861,9
65294,NC1(CC11CCN1)C#N,3.1856,77.72,-0.2246,0.0232,0.2478,0.148501,32.905,-398.097406,-398.088749,-398.087805,-398.130556,9
65295,NC1(CC11CCO1)C#N,4.6287,74.22,-0.2427,0.0253,0.2679,0.135843,32.006,-417.976325,-417.96772,-417.966776,-418.009665,9
65296,NC1(CC11COC1)C#N,3.2049,73.58,-0.2562,0.0184,0.2746,0.136098,31.739,-417.972547,-417.963961,-417.963017,-418.005919,9
65297,OC1(CC11CCC1)C#C,0.9756,83.01,-0.2359,0.0347,0.2706,0.156947,35.091,-385.825999,-385.816869,-385.815925,-385.859674,9
65298,OC1(CC11CCC1)C#N,3.6458,77.45,-0.2711,0.0155,0.2865,0.14675,32.921,-401.932873,-401.924135,-401.923191,-401.966347,9
65299,OC1(CC11CCN1)C#N,3.3426,74.16,-0.23,0.0093,0.2393,0.135483,32.199,-417.972664,-417.964114,-417.96317,-418.005787,9
65300,OC1(CC11CCO1)C#C,1.3914,76.18,-0.2262,0.0296,0.2558,0.132983,33.492,-421.745097,-421.736203,-421.735259,-421.778609,9
65301,OC1(CC11CCO1)C#N,4.8471,70.72,-0.2498,0.0098,0.2596,0.12277,31.333,-437.851314,-437.842821,-437.841876,-437.884589,9
65302,OC1(CC11COC1)C#C,2.8011,75.44,-0.2425,0.0243,0.2668,0.133294,33.185,-421.741815,-421.732964,-421.732019,-421.775303,9
65303,OC1(CC11COC1)C#N,3.8889,70.06,-0.2586,0.0038,0.2624,0.123025,31.063,-437.847127,-437.838646,-437.837702,-437.880459,9
65304,CC1(CC11CCC1)C=O,3.2566,84.7,-0.2423,-0.0139,0.2284,0.181049,34.936,-387.086052,-387.076724,-387.07578,-387.120186,9
65305,CC1(CC11CCO1)C=O,3.9827,77.47,-0.2335,-0.0133,0.2202,0.157029,33.421,-423.007251,-422.998115,-422.99717,-423.041362,9
65306,CC1(CC11COC1)C=O,2.4968,77.03,-0.2502,-0.0246,0.2256,0.157255,33.115,-423.001631,-422.992558,-422.991614,-423.035632,9
65307,CC1(NC11CCC1)C=O,2.7448,81.65,-0.2536,-0.03,0.2236,0.169502,34.15,-403.130495,-403.121314,-403.12037,-403.164648,9
65308,CC1(NC11COC1)C=O,2.1984,73.4,-0.2523,-0.0446,0.2077,0.145791,32.298,-439.047957,-439.039031,-439.038087,-439.081731,9
65309,CC1(OC11CCC1)C=O,2.7469,77.14,-0.2535,-0.0362,0.2173,0.156511,33.667,-423.015057,-423.005879,-423.004934,-423.049297,9
65310,CC1(OC11COC1)C=O,1.1436,69.84,-0.2627,-0.0465,0.2162,0.132642,31.879,-458.92878,-458.919825,-458.918881,-458.962871,9
65311,OC1(CC11CCC1)C=O,2.6468,78.71,-0.2402,-0.0303,0.2099,0.15756,33.382,-423.012275,-423.003396,-423.002452,-423.046187,9
65312,OC1(CC11CCO1)C=O,2.6263,71.57,-0.2297,-0.0304,0.1993,0.133683,31.772,-458.933643,-458.92507,-458.924126,-458.967124,9
65313,OC1(CC11COC1)C=O,2.1905,71.07,-0.25,-0.0412,0.2088,0.133778,31.557,-458.927552,-458.91896,-458.918016,-458.961138,9
65314,CC1(CC1C#C)C1CC1,0.9212,90.5,-0.2331,0.0511,0.2842,0.180729,36.752,-349.898518,-349.888994,-349.88805,-349.932796,9
65315,CC1(CC1C#C)C1CO1,1.9471,83.23,-0.24,0.0459,0.2859,0.156792,34.939,-385.825035,-385.81577,-385.814826,-385.858881,9
65316,CC1(CC1C#C)N1CC1,1.5623,87.33,-0.2253,0.0499,0.2753,0.168692,35.866,-365.932461,-365.923134,-365.92219,-365.966254,9
65317,CC1(CC1C#N)C1CC1,4.4028,84.76,-0.2656,0.0322,0.2979,0.170612,34.527,-366.00733,-365.998201,-365.997257,-366.041389,9
65318,CC1(CC1C#N)C1CN1,3.903,80.97,-0.2571,0.0242,0.2813,0.159266,33.582,-382.047828,-382.03882,-382.037876,-382.081725,9
65319,CC1(CC1C#N)C1CO1,4.4934,77.42,-0.2805,0.0261,0.3066,0.146626,32.746,-401.93335,-401.924473,-401.923528,-401.967013,9
65320,CC1(CC1C#N)N1CC1,4.9065,81.63,-0.2429,0.0304,0.2733,0.158486,33.686,-382.040819,-382.03185,-382.030905,-382.07457,9
65321,CC1(NC1C#C)C1CC1,2.0051,85.96,-0.2399,0.0378,0.2777,0.169292,35.862,-365.940661,-365.931233,-365.930289,-365.974922,9
65322,CC1(NC1C#C)C1CN1,0.6547,83.29,-0.2427,0.0262,0.2689,0.157889,34.922,-381.979895,-381.97067,-381.969726,-382.013692,9
65323,CC1(NC1C#C)C1CO1,2.1186,79.52,-0.2432,0.034,0.2772,0.145483,34.004,-401.86656,-401.85743,-401.856486,-401.900341,9
65324,CC1(NC1C#N)C1CC1,5.1829,80.35,-0.2668,0.0169,0.2838,0.15894,33.789,-382.047765,-382.038685,-382.037741,-382.081923,9
65325,CC1(NC1C#N)C1CN1,4.0972,77.59,-0.265,0.0061,0.2711,0.147556,32.853,-398.086111,-398.077242,-398.076298,-398.119744,9
65326,CC1(NC1C#N)C1CO1,5.0381,73.79,-0.2737,0.0127,0.2864,0.135185,31.906,-417.973172,-417.964407,-417.963463,-418.006778,9
65327,CC1(OC1C#C)C1CC1,1.9022,82.17,-0.2572,0.0223,0.2795,0.156287,35.213,-385.823825,-385.814398,-385.813454,-385.858519,9
65328,CC1(OC1C#C)C1CN1,1.9127,79.39,-0.2464,0.0121,0.2586,0.145448,34.039,-401.868001,-401.858867,-401.857922,-401.901771,9
65329,CC1(OC1C#C)C1CO1,2.2221,75.93,-0.2581,0.0155,0.2735,0.132532,33.314,-421.748125,-421.73909,-421.738146,-421.781895,9
65330,CC1(OC1C#N)C1CC1,4.3106,76.69,-0.2893,-0.0003,0.289,0.145988,33.144,-401.928886,-401.919841,-401.918897,-401.963207,9
65331,CC1(OC1C#N)C1CN1,3.0445,73.83,-0.2623,-0.0107,0.2516,0.135036,32.019,-417.97191,-417.963115,-417.96217,-418.005541,9
65332,CC1(OC1C#N)C1CO1,4.2589,70.32,-0.2864,-0.0073,0.279,0.122145,31.28,-437.852547,-437.843859,-437.842915,-437.886151,9
65333,NC1(CC1C#N)C1CN1,4.0475,77.67,-0.2469,0.0193,0.2663,0.148052,33.361,-398.090275,-398.081336,-398.080392,-398.124072,9
65334,NC1(CC1C#N)C1CO1,5.3318,74.16,-0.2593,0.0279,0.2873,0.135664,32.39,-417.97662,-417.967869,-417.966925,-418.010163,9
65335,OC1(CC1C#C)C1CC1,1.0168,83.76,-0.238,0.0364,0.2744,0.156743,35.566,-385.827405,-385.818103,-385.817159,-385.861391,9
65336,OC1(CC1C#C)C1CN1,2.2249,79.91,-0.2346,0.0302,0.2649,0.14583,34.413,-401.868371,-401.859278,-401.858334,-401.902185,9
65337,OC1(CC1C#C)C1CO1,0.667,76.19,-0.2487,0.0308,0.2795,0.13282,33.758,-421.749294,-421.740268,-421.739324,-421.783042,9
65338,OC1(CC1C#N)C1CC1,4.2054,78.17,-0.267,0.0242,0.2912,0.146677,33.398,-401.934429,-401.925524,-401.92458,-401.968215,9
65339,OC1(CC1C#N)C1CN1,2.3101,74.47,-0.2537,0.0158,0.2695,0.13567,32.287,-417.974567,-417.965853,-417.964909,-418.008228,9
65340,OC1(CC1C#N)C1CO1,3.8234,70.46,-0.2792,0.017,0.2962,0.122565,31.731,-437.855575,-437.846828,-437.845884,-437.889317,9
65341,CC1(CC1C1CC1)C#C,0.9474,90.86,-0.2316,0.0576,0.2892,0.180522,36.915,-349.898421,-349.888734,-349.88779,-349.933017,9
65342,CC1(CC1C1CC1)C#N,4.4284,85.19,-0.2641,0.0391,0.3032,0.170425,34.676,-366.007438,-365.99813,-365.997186,-366.041873,9
65343,CC1(CC1C1CN1)C#N,3.4881,81.01,-0.2573,0.0303,0.2877,0.159542,33.498,-382.045947,-382.036918,-382.035974,-382.079879,9
65344,CC1(CC1C1CO1)C#C,1.5595,83.27,-0.2392,0.0512,0.2903,0.156891,34.909,-385.822515,-385.813254,-385.81231,-385.856372,9
65345,CC1(CC1C1CO1)C#N,3.9818,77.53,-0.2785,0.0322,0.3107,0.146778,32.687,-401.931019,-401.922142,-401.921198,-401.964687,9
65346,CC1(CC1N1CC1)C#C,1.305,88.06,-0.2319,0.0555,0.2874,0.168556,35.922,-365.934244,-365.924745,-365.923801,-365.968523,9
65347,CC1(CC1N1CC1)C#N,4.2114,82.47,-0.2538,0.0368,0.2906,0.158618,33.621,-382.042937,-382.033877,-382.032933,-382.076912,9
65348,CC1(CN1C1CC1)C#C,1.4406,87.74,-0.2305,0.0452,0.2756,0.16828,36.071,-365.931722,-365.92223,-365.921286,-365.966064,9
65349,CC1(CN1C1CC1)C#N,4.7557,82.11,-0.2527,0.0254,0.2781,0.158122,33.919,-382.039293,-382.030169,-382.029224,-382.073455,9
65350,CC1(NC1C1CC1)C#C,1.0336,87.63,-0.2322,0.0395,0.2717,0.169076,36.085,-365.942615,-365.933026,-365.932081,-365.977257,9
65351,CC1(NC1C1CC1)C#N,3.3618,82.13,-0.2612,0.0189,0.2801,0.158839,33.935,-382.049684,-382.040455,-382.039511,-382.084166,9
65352,CC1(NC1C1CN1)C#C,2.2652,83.55,-0.2356,0.0311,0.2666,0.158617,34.634,-381.985208,-381.976023,-381.975079,-382.018951,9
65353,CC1(NC1C1CN1)C#N,2.1701,77.99,-0.2532,0.0101,0.2633,0.148308,32.537,-398.091253,-398.082422,-398.081478,-398.12484,9
65354,CC1(NC1C1CO1)C#C,2.1033,79.88,-0.2416,0.0307,0.2723,0.145126,34.306,-401.863584,-401.854274,-401.85333,-401.898017,9
65355,CC1(NC1C1CO1)C#N,2.6375,74.46,-0.2695,0.0095,0.2791,0.134839,32.19,-417.969482,-417.960531,-417.959586,-418.003739,9
65356,CC1(OC1C1CC1)C#C,1.9387,83.77,-0.2519,0.0293,0.2812,0.156238,35.339,-385.824754,-385.81527,-385.814325,-385.859318,9
65357,CC1(OC1C1CC1)C#N,4.4921,78.37,-0.2827,0.0082,0.2909,0.145923,33.276,-401.930561,-401.92142,-401.920476,-401.964972,9
65358,CC1(OC1C1CN1)C#C,1.5557,79.47,-0.2479,0.0202,0.2681,0.145616,33.953,-401.865526,-401.856419,-401.855475,-401.899264,9
65359,CC1(OC1C1CN1)C#N,2.8258,74.01,-0.2637,-0.0014,0.2622,0.135254,31.914,-417.970215,-417.961451,-417.960507,-418.00379,9
65360,CC1(OC1C1CO1)C#C,1.8866,76.24,-0.2606,0.021,0.2815,0.132608,33.258,-421.745004,-421.735975,-421.73503,-421.778798,9
65361,CC1(OC1C1CO1)C#N,3.8334,70.71,-0.2906,-0.0007,0.29,0.122262,31.215,-437.850048,-437.841362,-437.840418,-437.88367,9
65362,NC1(CC1C1CC1)C#N,3.3605,82.11,-0.2616,0.0306,0.2923,0.159674,34.122,-382.053091,-382.044017,-382.043073,-382.087235,9
65363,NC1(CC1C1CN1)C#N,1.6244,78.6,-0.2453,0.024,0.2694,0.148543,33.106,-398.092068,-398.083162,-398.082218,-398.126102,9
65364,NC1(CC1C1CO1)C#N,2.6701,74.55,-0.2666,0.0216,0.2883,0.135715,32.352,-417.973864,-417.965051,-417.964107,-418.007889,9
65365,NC1(CC1N1CC1)C#N,4.9444,79.06,-0.2378,0.0267,0.2645,0.147525,33.209,-398.082967,-398.074025,-398.07308,-398.116835,9
65366,OC1(CC1C1CC1)C#C,1.0546,84.18,-0.2363,0.0355,0.2718,0.15681,35.624,-385.821025,-385.811691,-385.810747,-385.855191,9
65367,OC1(CC1C1CC1)C#N,3.8027,78.63,-0.2688,0.0158,0.2846,0.146648,33.409,-401.927816,-401.918885,-401.917941,-401.96178,9
65368,OC1(CC1C1CN1)C#C,2.1894,80.53,-0.2332,0.0291,0.2623,0.145697,34.597,-401.86077,-401.851592,-401.850648,-401.894882,9
65369,OC1(CC1C1CN1)C#N,2.2268,75.1,-0.2492,0.0091,0.2584,0.135505,32.407,-417.966766,-417.957986,-417.957042,-418.000671,9
65370,OC1(CC1C1CO1)C#C,2.0458,76.49,-0.2464,0.0269,0.2733,0.132841,33.851,-421.743082,-421.73399,-421.733046,-421.777234,9
65371,OC1(CC1C1CO1)C#N,3.399,70.68,-0.2816,0.0144,0.296,0.122669,31.557,-437.849197,-437.840546,-437.839602,-437.882782,9
65372,OC1(CC1N1CC1)C#C,3.3352,81.05,-0.2253,0.041,0.2663,0.145155,34.229,-401.855953,-401.847007,-401.846063,-401.889662,9
65373,OC1(CC1N1CC1)C#N,5.9245,75.56,-0.2546,0.0209,0.2756,0.134863,32.082,-417.96289,-417.954291,-417.953347,-417.996556,9
65374,CC1(CC1C1CC1)C=O,3.176,85.57,-0.2429,-0.0119,0.231,0.180825,35.475,-387.082379,-387.0728,-387.071856,-387.117294,9
65375,CC1(CC1C1CO1)C=O,3.5506,77.84,-0.2486,-0.0168,0.2318,0.157153,33.505,-423.005744,-422.996601,-422.995657,-423.039839,9
65376,CC1(CC1N1CC1)C=O,2.2657,82.4,-0.2433,-0.0205,0.2228,0.168755,34.555,-403.117287,-403.107849,-403.106905,-403.151844,9
65377,CC1(CN1C1CC1)C=O,3.0229,81.98,-0.2395,-0.0214,0.2181,0.168425,34.854,-403.116289,-403.106807,-403.105863,-403.151099,9
65378,CC1(NC1C1CC1)C=O,2.3867,82.3,-0.2499,-0.0319,0.218,0.169502,34.575,-403.126561,-403.117101,-403.116157,-403.161396,9
65379,CC1(NC1C1CN1)C=O,1.0317,77.9,-0.2442,-0.0405,0.2037,0.159124,33.098,-419.168966,-419.159968,-419.159024,-419.202728,9
65380,CC1(NC1C1CO1)C=O,0.8964,75.11,-0.2619,-0.0353,0.2265,0.145333,32.88,-439.046203,-439.037027,-439.036083,-439.080897,9
65381,CC1(OC1C1CC1)C=O,2.9179,78.45,-0.251,-0.0329,0.218,0.15636,34.096,-423.007399,-422.997926,-422.996981,-423.042552,9
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65383,CC1(OC1C1CO1)C=O,3.1745,70.76,-0.2573,-0.0391,0.2182,0.132649,32.092,-458.926752,-458.917742,-458.91679800000003,-458.960956,9
65384,OC1(CC1C1CC1)C=O,2.4153,79.85,-0.2416,-0.0289,0.2127,0.157373,33.91,-423.009352,-423.000296,-422.999352,-423.04372,9
65385,OC1(CC1C1CN1)C=O,2.3097,76.37,-0.2381,-0.0362,0.2019,0.146274,32.882,-439.048585,-439.03971,-439.038766,-439.082762,9
65386,OC1(CC1C1CO1)C=O,0.95,72.01,-0.2532,-0.0386,0.2145,0.133443,32.132,-458.930777,-458.921992,-458.921047,-458.964946,9
65387,OC1(CC1N1CC1)C=O,3.6782,75.54,-0.242,-0.0228,0.2192,0.145339,32.937,-439.042494,-439.033629,-439.032685,-439.07645,9
65388,CC1(CC1C=O)C1CC1,3.3885,85.46,-0.2404,-0.0156,0.2247,0.181033,35.426,-387.077111,-387.067687,-387.066743,-387.111819,9
65389,CC1(CC1C=O)C1CO1,4.235,77.98,-0.2459,-0.0197,0.2262,0.156967,33.679,-423.003125,-422.993948,-422.993004,-423.03733,9
65390,CC1(CC1C=O)N1CC1,3.9156,82.07,-0.2334,-0.0178,0.2156,0.16891,34.587,-403.111112,-403.101887,-403.100943,-403.145227,9
65391,CC1(CN1C=O)C1CC1,3.848,80.55,-0.2477,0.0094,0.2571,0.169596,34.378,-403.131442,-403.12222,-403.121276,-403.165441,9
65392,CC1(CN1C=O)C1CN1,3.0355,77.97,-0.2521,-0.0022,0.25,0.158305,33.418,-419.170937,-419.16178,-419.160836,-419.205446,9
65393,CC1(CN1C=O)C1CO1,3.2074,73.72,-0.2535,-0.0024,0.2511,0.145632,32.534,-439.055091,-439.046082,-439.045138,-439.089232,9
65394,CC1(NC1C=O)C1CC1,3.4556,81.68,-0.2407,-0.0252,0.2155,0.16958,34.646,-403.119761,-403.110473,-403.109529,-403.154241,9
65395,CC1(NC1C=O)C1CN1,3.1851,77.76,-0.2494,-0.0314,0.218,0.158047,33.74,-419.159306,-419.150148,-419.149204,-419.193516,9
65396,CC1(NC1C=O)C1CO1,3.9787,74.01,-0.248,-0.0288,0.2192,0.145591,32.839,-439.045974,-439.036914,-439.03597,-439.080113,9
65397,CC1(OC1C=O)C1CC1,3.5509,76.87,-0.2554,-0.0403,0.215,0.156612,33.801,-423.000577,-422.991378,-422.990434,-423.034884,9
65398,CC1(OC1C=O)C1CN1,1.8789,74.0,-0.254,-0.0484,0.2056,0.145684,32.689,-439.044595,-439.035614,-439.03467,-439.078376,9
65399,CC1(OC1C=O)C1CO1,2.8279,70.54,-0.2592,-0.0452,0.214,0.132703,31.992,-458.924968,-458.916071,-458.915127,-458.958781,9
65400,OC1(CC1C=O)C1CC1,4.3969,78.35,-0.2388,-0.0131,0.2257,0.157247,34.228,-423.005174,-422.996057,-422.995113,-423.039312,9
65401,OC1(CC1C=O)C1CN1,3.0361,74.72,-0.2422,-0.0211,0.2212,0.146064,33.249,-439.044843,-439.035824,-439.03488,-439.079048,9
65402,OC1(CC1C=O)C1CO1,5.0365,70.71,-0.2441,-0.0176,0.2265,0.133213,32.514,-458.926642,-458.91773,-458.916786,-458.960671,9
65403,CC1(CC1CC#C)C#C,0.5513,89.42,-0.2408,0.0426,0.2834,0.155552,37.457,-348.677243,-348.667204,-348.66626,-348.712261,9
65404,CC1(CC1CC#C)C#N,3.9022,83.63,-0.2711,0.0263,0.2974,0.14545,35.221,-364.78541,-364.775746,-364.774802,-364.820267,9
65405,CC1(CC1CC#N)C#C,3.688,84.08,-0.2549,0.0251,0.2799,0.145365,35.3,-364.785442,-364.775793,-364.774849,-364.820298,9
65406,CC1(CC1CC#N)C#N,3.6689,78.35,-0.2991,0.009,0.3082,0.135194,33.133,-380.892165,-380.882876,-380.881932,-380.926868,9
65407,CC1(CN1CC#C)C#C,1.3359,85.38,-0.2347,0.0282,0.2629,0.143587,36.528,-364.706274,-364.696492,-364.695548,-364.740593,9
65408,CC1(CN1CC#C)C#N,4.7867,79.54,-0.258,0.0126,0.2705,0.133408,34.364,-380.813663,-380.804252,-380.803308,-380.847796,9
65409,CC1(CN1CC#N)C#C,4.5257,81.07,-0.2558,0.0123,0.2681,0.133199,34.411,-380.812651,-380.803175,-380.802231,-380.847314,9
65410,CC1(CN1CC#N)C#N,1.805,74.34,-0.2782,-0.0063,0.2719,0.123025,32.377,-396.919387,-396.910299,-396.909355,-396.953413,9
65411,CC1(NC1CC#C)C#C,1.1637,86.25,-0.2398,0.0311,0.2709,0.144203,36.592,-364.72119,-364.711275,-364.71033,-364.756182,9
65412,CC1(NC1CC#C)C#N,2.6981,80.62,-0.2661,0.0109,0.277,0.133961,34.437,-380.827336,-380.817792,-380.816848,-380.862129,9
65413,CC1(NC1CC#N)C#C,4.2438,80.93,-0.2559,0.0165,0.2724,0.133983,34.445,-380.829165,-380.819634,-380.81869,-380.864003,9
65414,CC1(NC1CC#N)C#N,3.1539,75.34,-0.2887,-0.0034,0.2852,0.123678,32.358,-396.933791,-396.924618,-396.923674,-396.968429,9
65415,CC1(OC1CC#C)C#C,1.945,82.23,-0.2581,0.0207,0.2787,0.1312,35.891,-384.601724,-384.59189,-384.590946,-384.636719,9
65416,CC1(OC1CC#C)C#N,3.917,76.69,-0.2779,-0.0005,0.2774,0.120867,33.821,-400.706511,-400.697018,-400.696074,-400.741355,9
65417,CC1(OC1CC#N)C#C,4.9107,76.99,-0.2764,0.0062,0.2826,0.120944,33.775,-400.708558,-400.699098,-400.698154,-400.743412,9
65418,CC1(OC1CC#N)C#N,4.5575,71.48,-0.3159,-0.0152,0.3006,0.110565,31.762,-416.811698,-416.802573,-416.801629,-416.846383,9
65419,NC1(CC1CC#C)C#N,2.8191,80.43,-0.2632,0.0228,0.2861,0.134756,34.615,-380.831672,-380.822274,-380.821329,-380.866186,9
65420,NC1(CC1CC#N)C#N,3.3113,75.23,-0.2875,0.0084,0.2959,0.124538,32.475,-396.939294,-396.930297,-396.929352,-396.973585,9
65421,OC1(CC1CC#C)C#C,1.4201,82.31,-0.244,0.028,0.272,0.13186,36.153,-384.600834,-384.591132,-384.590188,-384.635516,9
65422,OC1(CC1CC#C)C#N,3.3083,76.61,-0.2704,0.0083,0.2787,0.121672,33.949,-400.706771,-400.697464,-400.69652,-400.74127,9
65423,OC1(CC1CC#N)C#C,4.3547,77.03,-0.2588,0.0149,0.2738,0.121656,33.987,-400.709557,-400.700247,-400.699303,-400.744062,9
65424,OC1(CC1CC#N)C#N,2.8499,71.39,-0.2996,-0.0051,0.2945,0.111413,31.842,-416.813979,-416.805054,-416.80411,-416.848304,9
65425,CC1(CC1CC#C)C=O,2.4451,83.93,-0.2506,-0.0186,0.232,0.155894,36.017,-385.860914,-385.850985,-385.850041,-385.896193,9
65426,CC1(CC1CC#N)C=O,1.747,78.54,-0.2625,-0.0309,0.2316,0.14567,33.907,-401.968398,-401.958861,-401.957917,-402.003465,9
65427,CC1(CN1CC#C)C=O,2.9807,79.18,-0.2413,-0.0231,0.2183,0.143775,35.28,-401.890669,-401.880896,-401.879952,-401.925475,9
65428,CC1(CN1CC#N)C=O,2.8705,75.08,-0.26,-0.0394,0.2206,0.133457,33.175,-417.996366,-417.986945,-417.986001,-418.031319,9
65429,CC1(NC1CC#C)C=O,1.7875,81.39,-0.2596,-0.0336,0.2261,0.144402,35.154,-401.903831,-401.894037,-401.893093,-401.939085,9
65430,CC1(NC1CC#N)C=O,1.804,75.92,-0.2714,-0.046,0.2254,0.134123,33.075,-418.010992,-418.001571,-418.000627,-418.046076,9
65431,CC1(OC1CC#C)C=O,2.14,76.84,-0.2594,-0.04,0.2194,0.13125,34.7,-421.784198,-421.774341,-421.773397,-421.819807,9
65432,CC1(OC1CC#N)C=O,2.7997,71.45,-0.2718,-0.0527,0.2191,0.120956,32.631,-437.890271,-437.880785,-437.879841,-437.925714,9
65433,OC1(CC1CC#C)C=O,1.8152,77.86,-0.2522,-0.0363,0.2159,0.132535,34.354,-421.788732,-421.779362,-421.778418,-421.823424,9
65434,OC1(CC1CC#N)C=O,2.3715,72.41,-0.2706,-0.0489,0.2216,0.122275,32.236,-437.896699,-437.887717,-437.886773,-437.931189,9
65435,CC1(CC1CC=O)C#C,1.9618,84.37,-0.2418,-0.0249,0.217,0.155358,36.285,-385.855556,-385.84546,-385.844516,-385.891487,9
65436,CC1(CC1CC=O)C#N,1.9505,78.6,-0.2619,-0.0364,0.2255,0.145239,34.085,-401.963234,-401.953518,-401.952574,-401.998995,9
65437,CC1(CC1NC=O)C#C,3.8139,80.2,-0.2366,0.02,0.2567,0.145112,35.428,-401.927904,-401.918147,-401.917203,-401.963201,9
65438,CC1(CC1NC=O)C#N,6.5841,74.42,-0.2649,0.0061,0.2709,0.13498,33.237,-418.035205,-418.025841,-418.024897,-418.070024,9
65439,CC1(CC1OC=N)C#C,2.4769,82.0,-0.2426,0.0138,0.2564,0.144517,35.34,-401.897152,-401.887392,-401.886448,-401.932217,9
65440,CC1(CC1OC=N)C#N,1.2241,76.61,-0.2702,0.001,0.2712,0.134224,33.201,-418.004408,-417.994963,-417.994019,-418.039531,9
65441,CC1(CC1OC=O)C#C,3.2001,77.06,-0.2532,-0.0047,0.2485,0.132235,34.35,-421.799562,-421.789946,-421.789002,-421.834771,9
65442,CC1(CC1OC=O)C#N,1.9614,71.86,-0.2893,-0.0179,0.2715,0.121904,32.25,-437.906016,-437.896716,-437.895771,-437.941293,9
65443,CC1(CN1CC=O)C#C,2.5725,80.8,-0.2437,-0.0275,0.2162,0.143177,35.457,-401.886871,-401.876969,-401.876025,-401.922366,9
65444,CC1(CN1CC=O)C#N,3.0894,75.23,-0.2628,-0.0393,0.2236,0.132983,33.344,-417.993044,-417.983514,-417.98257,-418.028313,9
65445,CC1(NC1CC=O)C#C,2.6825,81.58,-0.2395,-0.0254,0.2141,0.144186,35.365,-401.899739,-401.889829,-401.888885,-401.935409,9
65446,CC1(NC1CC=O)C#N,2.2398,75.94,-0.2586,-0.0378,0.2207,0.133851,33.28,-418.005178,-417.995604,-417.99466,-418.040756,9
65447,CC1(OC1CC=O)C#C,2.8919,77.49,-0.252,-0.0314,0.2206,0.131114,34.717,-421.780232,-421.77037,-421.769426,-421.81599,9
65448,CC1(OC1CC=O)C#N,3.2498,71.98,-0.2679,-0.0445,0.2234,0.120721,32.704,-437.884309,-437.87477,-437.873826,-437.919983,9
65449,NC1(CC1NC=O)C#N,5.2887,73.72,-0.254,0.0074,0.2613,0.12448,32.45,-434.081954,-434.072957,-434.072013,-434.116445,9
65450,NC1(CC1OC=N)C#N,5.8129,71.89,-0.2373,-0.0083,0.2289,0.12426,32.31,-434.043169,-434.034337,-434.033393,-434.076751,9
65451,NC1(CC1OC=O)C#N,2.3536,68.53,-0.264,-0.0209,0.2431,0.110621,31.971,-453.944209,-453.934926,-453.933982,-453.979241,9
65452,OC1(CC1CC=O)C#C,3.6516,77.69,-0.2412,-0.0215,0.2197,0.131777,34.938,-421.779,-421.769312,-421.768368,-421.81423,9
65453,OC1(CC1CC=O)C#N,3.5854,72.05,-0.2592,-0.0339,0.2253,0.121523,32.786,-437.884206,-437.874904,-437.87396,-437.919278,9
65454,OC1(CC1NC=O)C#C,4.1917,75.41,-0.2418,0.0167,0.2586,0.1215,34.063,-437.851085,-437.841742,-437.840798,-437.885866,9
65455,OC1(CC1NC=O)C#N,5.1662,69.91,-0.261,-0.0033,0.2577,0.111236,31.923,-453.95548,-453.946535,-453.94559,-453.990043,9
65456,OC1(CC1OC=N)C#C,3.806,75.01,-0.2476,0.0169,0.2645,0.120708,34.098,-437.816113,-437.806694,-437.805749,-437.850608,9
65457,OC1(CC1OC=N)C#N,5.1682,67.44,-0.2739,-0.0136,0.2603,0.111586,30.855,-453.930965,-453.922511,-453.921567,-453.964341,9
65458,OC1(CC1OC=O)C#C,4.8019,69.89,-0.2596,0.0057,0.2652,0.108498,33.083,-457.719045,-457.709842,-457.708898,-457.753243,9
65459,OC1(CC1OC=O)C#N,3.049,64.64,-0.2904,-0.0104,0.28,0.0981,31.019,-473.822911,-473.814057,-473.813113,-473.85699,9
65460,CC1(CC1CC=O)C=O,0.8045,78.94,-0.2526,-0.0346,0.218,0.155655,34.869,-423.038787,-423.028815,-423.027871,-423.074911,9
65461,CC1(CC1NC=O)C=O,5.6419,75.03,-0.2492,-0.0215,0.2276,0.145332,34.134,-439.110407,-439.100719,-439.099775,-439.145919,9
65462,CC1(CC1OC=N)C=O,1.5591,76.91,-0.2539,-0.0329,0.221,0.14453,34.075,-439.079999,-439.070231,-439.069287,-439.115609,9
65463,CC1(CC1OC=O)C=O,2.1634,71.93,-0.2638,-0.0397,0.2241,0.132246,33.119,-458.982115,-458.972522,-458.971578,-459.017545,9
65464,CC1(CN1CC=O)C=O,1.1348,75.04,-0.2524,-0.0368,0.2156,0.143379,34.233,-439.07073,-439.060859,-439.059915,-439.106592,9
65465,CC1(NC1CC=O)C=O,3.1588,75.97,-0.2499,-0.0477,0.2022,0.144516,33.936,-439.082975,-439.073159,-439.072215,-439.118891,9
65466,CC1(OC1CC=O)C=O,1.0264,72.16,-0.2612,-0.0502,0.211,0.131165,33.538,-458.9622,-458.95233,-458.951386,-458.998558,9
65467,OC1(CC1CC=O)C=O,2.1625,73.52,-0.2499,-0.0448,0.2051,0.132363,33.197,-458.966912,-458.957541,-458.956597,-459.002205,9
65468,OC1(CC1NC=O)C=O,2.0001,71.02,-0.2491,-0.0454,0.2037,0.122202,32.195,-475.038729,-475.029784,-475.02884,-475.073362,9
65469,OC1(CC1OC=N)C=O,3.0252,70.65,-0.2543,-0.0476,0.2067,0.121399,32.298,-475.002164,-474.993159,-474.992215,-475.036486,9
65470,OC1(CC1OC=O)C=O,4.2374,65.44,-0.2682,-0.0536,0.2146,0.109185,31.28,-494.90486,-494.896086,-494.895142,-494.938844,9
65471,CC1(CC1)OC2(CC2)C,1.0546,85.75,-0.2354,0.0877,0.323,0.203145,38.329,-388.258817,-388.249036,-388.248092,-388.292994,9
65472,CC1(CC1)CC2(CC2)C,0.0617,92.51,-0.2587,0.0794,0.3381,0.227825,39.42,-352.34037,-352.330323,-352.329379,-352.374828,9
65473,CC1(CC2(C)CO2)CC1,1.7311,85.29,-0.2536,0.0813,0.3349,0.203839,37.788,-388.265088,-388.255247,-388.254302,-388.299749,9
65474,CC1(CC2(C)CO2)CO1,2.1199,78.19,-0.2585,0.0831,0.3417,0.179777,36.216,-424.193924,-424.184295,-424.183351,-424.228494,9
65475,CC1(CC1)CC2(CC2)O,1.389,85.72,-0.2349,0.0673,0.3022,0.203592,38.617,-388.262861,-388.252813,-388.251868,-388.2977,9
65476,CC1(CC2(O)CC2)CO1,2.9396,77.99,-0.2422,0.0588,0.301,0.179461,37.063,-424.189625,-424.179741,-424.178797,-424.22477,9
65477,C1CC1(CC2(CC2)O)O,2.3331,78.21,-0.236,0.0596,0.2956,0.180829,36.596,-424.192739,-424.183424,-424.18248,-424.226894,9
65478,CC1(CC2(C1)CC2)C#C,0.6655,89.82,-0.252,0.0542,0.3062,0.180738,36.326,-349.901477,-349.89224,-349.891295,-349.935125,9
65479,CC1(CC2(C1)CC2)C#N,4.1758,84.2,-0.2831,0.0352,0.3182,0.170593,34.165,-366.010559,-366.001681,-366.000737,-366.044059,9
65480,CC1(CC2(CC2)N1)C#N,4.8257,80.67,-0.2336,0.0253,0.2589,0.158747,33.781,-382.049646,-382.040865,-382.039921,-382.083043,9
65481,CC1(CC2(CC2)O1)C#C,1.5896,82.46,-0.2313,0.0297,0.2609,0.156187,35.046,-385.826537,-385.817458,-385.816514,-385.860415,9
65482,CC1(CC2(CC2)O1)C#N,4.1958,77.03,-0.2514,0.0106,0.262,0.145886,32.998,-401.933068,-401.924333,-401.923388,-401.966727,9
65483,CC1(CC2(CN2)C1)C#N,3.3736,80.21,-0.254,0.0341,0.2881,0.159264,33.298,-382.052167,-382.043423,-382.042479,-382.085695,9
65484,CC1(CC2(CO2)C1)C#C,1.2444,81.5,-0.2567,0.0485,0.3052,0.156634,34.727,-385.827217,-385.818219,-385.817274,-385.860813,9
65485,CC1(CC2(CO2)C1)C#N,2.3516,76.33,-0.2753,0.0297,0.305,0.146438,32.59,-401.935545,-401.9269,-401.925956,-401.969053,9
65486,C1CC12CC(C2)(C#N)N,2.8966,80.5,-0.2643,0.0285,0.2928,0.159506,33.785,-382.054287,-382.045455,-382.04451,-382.088071,9
65487,NC1(CC2(CN2)C1)C#N,2.3852,76.9,-0.2532,0.0238,0.277,0.148412,32.816,-398.096167,-398.087561,-398.086617,-398.129539,9
65488,NC1(CC2(CO2)C1)C#N,1.3445,73.03,-0.2734,0.0192,0.2926,0.13558,32.106,-417.979375,-417.970874,-417.96993,-418.012694,9
65489,C#CC1(CC2(C1)CC2)O,1.1168,81.92,-0.2551,0.0326,0.2878,0.156863,35.209,-385.826104,-385.817062,-385.816117,-385.859737,9
65490,C1CC12CC(C2)(C#N)O,3.2001,76.7,-0.2821,0.0128,0.2949,0.146648,33.075,-401.932863,-401.92421,-401.923265,-401.966302,9
65491,OC1(CC2(CN2)C1)C#C,2.5482,78.26,-0.2426,0.0281,0.2707,0.145724,34.25,-401.868167,-401.85933,-401.858386,-401.901556,9
65492,OC1(CC2(CN2)C1)C#N,3.0132,73.14,-0.2564,0.0079,0.2643,0.135458,32.138,-417.974441,-417.965989,-417.965045,-418.007625,9
65493,OC1(CC2(CO2)C1)C#C,2.5131,74.33,-0.2577,0.0239,0.2816,0.132909,33.525,-421.751631,-421.742907,-421.741963,-421.784938,9
65494,OC1(CC2(CO2)C1)C#N,1.594,69.27,-0.2773,0.0034,0.2807,0.122606,31.435,-437.85749,-437.849138,-437.848194,-437.890635,9
65495,CC1(CC2(C1)CC2)C=O,2.7433,84.08,-0.2446,-0.0197,0.2248,0.18071,35.072,-387.081275,-387.072044,-387.0711,-387.115471,9
65496,CC1(CC2(CC2)O1)C=O,1.9923,76.71,-0.2323,-0.0287,0.2036,0.156184,33.89,-423.007025,-422.997932,-422.996988,-423.041345,9
65497,CC1(CC2(CN2)C1)C=O,2.2278,80.33,-0.2467,-0.0199,0.2268,0.169464,34.216,-403.123498,-403.114429,-403.113485,-403.157501,9
65498,CC1(CC2(CO2)C1)C=O,1.1784,76.47,-0.2535,-0.0237,0.2297,0.156632,33.516,-423.006943,-422.997974,-422.99703,-423.040889,9
65499,C1CC12CC(C2)(C=O)O,2.4158,77.05,-0.2626,-0.0339,0.2287,0.15756,33.388,-423.012385,-423.003741,-423.002797,-423.045726,9
65500,OC1(CC2(CN2)C1)C=O,2.307,73.54,-0.2511,-0.038,0.2131,0.146325,32.485,-439.054138,-439.04567,-439.044726,-439.087317,9
65501,OC1(CC2(CO2)C1)C=O,2.0717,69.7,-0.2673,-0.0419,0.2253,0.133438,31.808,-458.937107,-458.928726,-458.927782,-458.970269,9
65502,CC1(CC2CC12)C1CC1,0.2374,89.09,-0.2474,0.0905,0.3379,0.206161,35.116,-351.112543,-351.103803,-351.102858,-351.145871,9
65503,CC1(CC2CC12)C1CO1,1.4373,81.54,-0.2543,0.0885,0.3428,0.182125,33.406,-387.037746,-387.029266,-387.028321,-387.070538,9
65504,CC1(CC2CC12)N1CC1,0.839,86.22,-0.2231,0.0869,0.31,0.19408,34.275,-367.14687,-367.138281,-367.137337,-367.180051,9
65505,CC1(CC2CN12)C1CO1,2.7887,78.12,-0.2356,0.0862,0.3218,0.170511,32.5,-403.077025,-403.068702,-403.067758,-403.10969,9
65506,CC1(CC2NC12)C1CC1,1.5863,85.78,-0.2253,0.0853,0.3106,0.194844,34.314,-367.152268,-367.143692,-367.142748,-367.185354,9
65507,CC1(CC2NC12)C1CO1,0.5867,78.17,-0.2282,0.0848,0.313,0.170693,32.66,-403.077381,-403.069026,-403.068082,-403.110115,9
65508,CC1(CC2NC12)N1CC1,0.9212,82.8,-0.2238,0.087,0.3108,0.182713,33.495,-383.186796,-383.178345,-383.177401,-383.219939,9
65509,CC1(CC2OC12)C1CC1,1.8109,81.6,-0.2473,0.086,0.3333,0.181985,33.612,-387.036542,-387.02803,-387.027086,-387.069666,9
65510,CC1(CC2OC12)C1CO1,1.7075,74.06,-0.2523,0.0793,0.3316,0.157893,31.931,-422.96122,-422.95295,-422.952005,-422.99394,9
65511,CC1(CC2OC12)N1CC1,1.7076,78.67,-0.2326,0.084,0.3166,0.169849,32.82,-403.070919,-403.062512,-403.061568,-403.10406,9
65512,CC1(CN2CC12)C1CC1,1.5987,85.26,-0.2281,0.0813,0.3093,0.194764,34.093,-367.149543,-367.140964,-367.14002,-367.182719,9
65513,CC1(CN2CC12)C1CO1,3.1807,77.85,-0.2316,0.0748,0.3065,0.170504,32.46,-403.073406,-403.065047,-403.064103,-403.106174,9
65514,CC1(OC2CC12)C1CC1,1.5629,82.02,-0.2293,0.0842,0.3134,0.181883,33.769,-387.034958,-387.026481,-387.025537,-387.067907,9
65515,CC1(OC2CC12)C1CN1,1.7661,77.75,-0.2408,0.0736,0.3144,0.170774,32.702,-403.079251,-403.070917,-403.069973,-403.111961,9
65516,CC1(OC2CC12)C1CO1,1.6279,74.52,-0.236,0.0787,0.3147,0.1578,31.999,-422.959602,-422.951366,-422.950422,-422.99219,9
65517,OC1(CC2CC12)C1CC1,1.3268,82.26,-0.248,0.0703,0.3183,0.182599,33.838,-387.045005,-387.036566,-387.035622,-387.077845,9
65518,OC1(CC2CC12)C1CN1,2.9768,78.42,-0.2341,0.0637,0.2977,0.17156,32.877,-403.087381,-403.079024,-403.07808,-403.120186,9
65519,OC1(CC2CC12)C1CO1,1.4367,74.65,-0.254,0.0671,0.3211,0.158582,32.148,-422.966305,-422.958099,-422.957155,-422.998946,9
65520,OC1(CC2NC12)C1CC1,2.5747,78.86,-0.2364,0.0763,0.3127,0.171681,32.57,-403.088124,-403.080039,-403.079095,-403.120641,9
65521,OC1(CC2NC12)C1CN1,3.4156,75.02,-0.2349,0.0712,0.3061,0.160697,31.506,-419.129124,-419.121202,-419.120257,-419.161547,9
65522,OC1(CC2NC12)C1CO1,1.4173,70.9,-0.2418,0.0709,0.3127,0.147643,30.858,-439.008246,-439.000395,-438.999451,-439.040636,9
65523,OC1(CC2OC12)C1CC1,1.845,74.82,-0.245,0.0772,0.3221,0.158727,31.971,-422.970057,-422.962007,-422.961063,-423.002619,9
65524,OC1(CC2OC12)C1CN1,1.84,71.05,-0.2401,0.067,0.3071,0.147672,30.945,-439.010649,-439.002742,-439.001798,-439.043164,9
65525,OC1(CC2OC12)C1CO1,2.7549,67.18,-0.253,0.0555,0.3085,0.13416,30.753,-458.884061,-458.876022,-458.875078,-458.916657,9
65526,OC1(CN2CC12)C1CC1,1.6286,78.64,-0.2313,0.0589,0.2902,0.170922,32.941,-403.081246,-403.072913,-403.071969,-403.114042,9
65527,OC1(CN2CC12)C1CN1,2.9176,74.87,-0.2389,0.0513,0.2902,0.159826,31.97,-419.122875,-419.114627,-419.113682,-419.155691,9
65528,OC1(CN2CC12)C1CO1,2.9403,71.13,-0.2354,0.0541,0.2895,0.146947,31.217,-439.001254,-438.993177,-438.992233,-439.03383,9
65529,CC1(CC2CC1C2)C#C,0.6965,87.65,-0.2525,0.0593,0.3118,0.183354,33.76,-349.916322,-349.908125,-349.90718,-349.948384,9
65530,CC1(CC2CC1C2)C#N,4.1251,82.15,-0.3008,0.0413,0.3421,0.173246,31.593,-366.026015,-366.018175,-366.017231,-366.057922,9
65531,CC1(CC2CC1O2)C#C,1.1584,80.22,-0.2426,0.05,0.2926,0.159156,32.426,-385.838973,-385.83095,-385.830005,-385.870971,9
65532,CC1(CC2CC1O2)C#N,2.7727,74.91,-0.2663,0.0307,0.297,0.148938,30.306,-401.947487,-401.939819,-401.938875,-401.979328,9
65533,CC1(CC2CN1C2)C#N,4.5523,78.71,-0.249,0.029,0.278,0.161483,30.794,-382.051054,-382.043383,-382.042439,-382.082789,9
65534,CC1(CN2CC1C2)C#N,3.6262,78.58,-0.2437,0.0342,0.2779,0.161675,30.709,-382.052319,-382.044609,-382.043665,-382.084165,9
65535,CC1(NC2CC1C2)C#N,3.4632,79.01,-0.2426,0.0267,0.2692,0.161513,31.141,-382.063338,-382.055572,-382.054628,-382.095192,9
65536,CC1(OC2CC1C2)C#C,1.6484,80.71,-0.2433,0.0395,0.2828,0.158795,32.514,-385.835161,-385.827149,-385.826205,-385.867123,9
65537,CC1(OC2CC1C2)C#N,4.4403,75.31,-0.266,0.021,0.287,0.148451,30.483,-401.942828,-401.935146,-401.934201,-401.974647,9
65538,NC1(CC2CC1C2)C#N,3.0619,79.04,-0.2653,0.0344,0.2998,0.162452,31.046,-382.071806,-382.064134,-382.06319,-382.103562,9
65539,NC1(CC2CC1N2)C#N,4.4104,75.31,-0.2484,0.0317,0.2801,0.151044,30.283,-398.107498,-398.099998,-398.099054,-398.139119,9
65540,NC1(CC2CC1O2)C#N,1.6956,71.75,-0.2624,0.0261,0.2884,0.137832,29.939,-417.988223,-417.980624,-417.979679,-418.020024,9
65541,NC1(CN2CC1C2)C#N,2.6459,75.47,-0.2423,0.0278,0.2701,0.150855,30.182,-398.098142,-398.0906,-398.089656,-398.129828,9
65542,OC1(CC2CC1C2)C#C,1.0614,80.74,-0.2541,0.0367,0.2908,0.1596,32.588,-385.843239,-385.835253,-385.834308,-385.875199,9
65543,OC1(CC2CC1C2)C#N,3.4786,75.36,-0.2886,0.0178,0.3065,0.149355,30.47,-401.950612,-401.943005,-401.942061,-401.982373,9
65544,OC1(CC2CC1N2)C#N,5.288,71.59,-0.26,0.0229,0.2829,0.138365,29.226,-417.988373,-417.981133,-417.980189,-418.019843,9
65545,OC1(CC2CC1O2)C#C,2.6643,73.3,-0.2404,0.0288,0.2692,0.13511,31.385,-421.760603,-421.752704,-421.75176,-421.792612,9
65546,OC1(CC2CC1O2)C#N,2.5918,68.07,-0.2649,0.0098,0.2747,0.12478,29.317,-437.866843,-437.859324,-437.85838,-437.898629,9
65547,OC1(CN2CC1C2)C#C,1.421,77.17,-0.2221,0.0299,0.2521,0.14802,31.722,-401.869993,-401.862119,-401.861174,-401.901914,9
65548,OC1(CN2CC1C2)C#N,2.4247,71.87,-0.2427,0.0104,0.2531,0.137738,29.611,-417.976438,-417.968954,-417.96801,-418.008137,9
65549,CC1(CC2CC1C2)C=O,2.5106,81.86,-0.2463,-0.02,0.2263,0.183605,32.363,-387.095452,-387.08734,-387.086396,-387.127928,9
65550,CC1(CC2CC1O2)C=O,1.8796,74.33,-0.2485,-0.0257,0.2228,0.159111,31.2,-423.015878,-423.007844,-423.0069,-423.048386,9
65551,CC1(CC2CN1C2)C=O,2.3844,78.22,-0.2391,-0.0239,0.2151,0.171722,31.643,-403.123338,-403.115315,-403.114371,-403.155781,9
65552,CC1(OC2CC1C2)C=O,2.488,74.66,-0.2394,-0.0287,0.2107,0.158646,31.405,-423.014771,-423.006672,-423.005727,-423.047708,9
65553,OC1(CC2CC1C2)C=O,2.5054,75.68,-0.2612,-0.0355,0.2257,0.160383,30.703,-423.027509,-423.019935,-423.018991,-423.05934,9
65554,OC1(CC2CC1O2)C=O,3.162,68.85,-0.2491,-0.0442,0.2049,0.135911,29.484,-458.944016,-458.936589,-458.935645,-458.975776,9
65555,OC1(CN2CC1C2)C=O,1.8371,72.76,-0.2339,-0.0406,0.1933,0.148913,29.757,-439.054199,-439.046799,-439.045854,-439.085872,9
65556,CC1(CCC1)CC2CC2,0.1119,92.47,-0.2626,0.0813,0.3439,0.229092,37.594,-352.338003,-352.328359,-352.327415,-352.372615,9
65557,CC1(CC2CC2)CCO1,1.4691,85.7,-0.2384,0.0791,0.3176,0.205081,36.033,-388.266992,-388.257451,-388.256507,-388.301874,9
65558,CC1(COC1)CC2CC2,1.9944,85.07,-0.2415,0.076,0.3175,0.205219,35.792,-388.257386,-388.24779,-388.246846,-388.292855,9
65559,CC1(CC2CO2)CCC1,1.6509,85.8,-0.261,0.0806,0.3416,0.205086,35.867,-388.262061,-388.252633,-388.251689,-388.296596,9
65560,CC1(CC2CO2)CCO1,2.5256,78.15,-0.246,0.0691,0.315,0.180984,34.376,-424.189481,-424.180107,-424.179163,-424.224512,9
65561,CC1(CC2CO2)COC1,1.4097,78.37,-0.246,0.0744,0.3205,0.181298,34.04,-424.180966,-424.171667,-424.170722,-424.215872,9
65562,CC1(CCC1)OC2CC2,0.9969,86.29,-0.2325,0.0868,0.3193,0.20454,36.386,-388.261612,-388.252221,-388.251277,-388.295963,9
65563,CC1(CCC1)CN2CC2,0.9913,89.78,-0.2299,0.081,0.3109,0.217354,36.509,-368.372964,-368.363498,-368.362554,-368.407318,9
65564,CC1(CN2CC2)CCO1,1.9071,82.4,-0.2335,0.0782,0.3117,0.193226,35.029,-404.30013,-404.290702,-404.289758,-404.335066,9
65565,CC1(COC1)CN2CC2,1.6653,82.43,-0.2371,0.0787,0.3158,0.193418,34.756,-404.292137,-404.282686,-404.281742,-404.327498,9
65566,CC1(COC1)OC2CC2,2.147,78.58,-0.2446,0.077,0.3216,0.180899,34.495,-424.177846,-424.16866,-424.167716,-424.212481,9
65567,C1CC(C1)(CC2CC2)O,1.2929,85.31,-0.2526,0.0713,0.3239,0.205366,36.516,-388.268541,-388.259155,-388.258211,-388.302835,9
65568,C1CC1CC2(COC2)O,0.8448,78.25,-0.2497,0.0626,0.3123,0.181615,34.629,-424.186209,-424.177023,-424.176079,-424.220598,9
65569,OC1(CC2CO2)CCC1,3.1002,77.81,-0.2541,0.0631,0.3172,0.181332,34.808,-424.191319,-424.182135,-424.181191,-424.22569,9
65570,OC1(CC2CO2)COC1,2.1011,70.82,-0.2575,0.0534,0.3108,0.157578,32.904,-460.108225,-460.099249,-460.098305,-460.142686,9
65571,C1CC(C1)(CN2CC2)O,2.5543,82.79,-0.241,0.0782,0.3191,0.194206,34.905,-404.306113,-404.297131,-404.296187,-404.339955,9
65572,C1CN1CC2(COC2)O,3.1983,75.55,-0.2427,0.0729,0.3156,0.170465,33.041,-440.223621,-440.214819,-440.213875,-440.257619,9
65573,CC1(CC2CC2C1)C#C,0.6495,87.41,-0.255,0.06,0.315,0.18259,34.978,-349.92377,-349.915033,-349.914089,-349.956548,9
65574,CC1(CC2CC2C1)C#N,4.0756,81.92,-0.2836,0.0421,0.3257,0.172473,32.808,-366.033344,-366.024972,-366.024028,-366.065968,9
65575,CC1(CC2CC2N1)C#N,4.6902,78.72,-0.231,0.0376,0.2687,0.160602,32.474,-382.071794,-382.063452,-382.062508,-382.104587,9
65576,CC1(CC2CC2O1)C#C,1.3962,80.33,-0.2422,0.0426,0.2848,0.158015,33.487,-385.845578,-385.837101,-385.836157,-385.878321,9
65577,CC1(CC2CC2O1)C#N,3.8563,75.13,-0.2636,0.0248,0.2885,0.147661,31.479,-401.953378,-401.94522,-401.944276,-401.986003,9
65578,CC1(CC2CN2C1)C#N,4.0252,78.58,-0.2452,0.0345,0.2797,0.160721,31.914,-382.068318,-382.060066,-382.059122,-382.100882,9
65579,CC1(CC2NC2C1)C#N,3.0973,78.39,-0.2537,0.0369,0.2905,0.160959,31.904,-382.075755,-382.067525,-382.066581,-382.108643,9
65580,CC1(CC2OC2C1)C#C,1.3697,80.05,-0.2577,0.0548,0.3125,0.158549,33.234,-385.854803,-385.84643,-385.845486,-385.887221,9
65581,CC1(CC2OC2C1)C#N,2.9745,74.69,-0.2786,0.0361,0.3148,0.148368,31.097,-401.963693,-401.955678,-401.954734,-401.995945,9
65582,CC1(OC2CC2O1)C#C,0.9541,73.45,-0.2495,0.0343,0.2838,0.133496,32.101,-421.768222,-421.759981,-421.759037,-421.800711,9
65583,CC1(OC2CC2O1)C#N,3.4607,68.36,-0.2754,0.0173,0.2927,0.123074,30.145,-437.874266,-437.86634,-437.865396,-437.906617,9
65584,NC1(CC2CC2C1)C#N,2.7622,78.38,-0.2665,0.0299,0.2964,0.161431,32.282,-382.077793,-382.069548,-382.068604,-382.110506,9
65585,NC1(CC2CN2C1)C#N,4.3402,75.14,-0.2375,0.0265,0.264,0.14948,31.656,-398.109721,-398.101535,-398.100591,-398.142265,9
65586,NC1(CC2NC2C1)C#N,1.9706,75.18,-0.2527,0.0275,0.2802,0.150031,31.472,-398.119293,-398.11119,-398.110246,-398.15196,9
65587,NC1(CC2OC2C1)C#N,1.1877,71.25,-0.2691,0.0214,0.2904,0.137203,30.684,-418.00269,-417.994648,-417.993704,-418.035691,9
65588,OC1(CC2CC2C1)C#C,1.2014,80.66,-0.2614,0.0391,0.3005,0.159073,33.56,-385.853721,-385.845399,-385.844454,-385.886007,9
65589,OC1(CC2CC2C1)C#N,3.4658,75.31,-0.2838,0.0203,0.3041,0.148795,31.452,-401.960977,-401.953027,-401.952083,-401.993079,9
65590,OC1(CC2CN2C1)C#C,2.2554,77.41,-0.2296,0.0324,0.262,0.14731,32.684,-401.889739,-401.881526,-401.880581,-401.921979,9
65591,OC1(CC2CN2C1)C#N,2.7023,72.14,-0.2443,0.0128,0.2572,0.137027,30.574,-417.995856,-417.988025,-417.987081,-418.027889,9
65592,OC1(CC2NC2C1)C#C,2.4062,76.56,-0.2419,0.0319,0.2739,0.147384,32.887,-401.890663,-401.882323,-401.881379,-401.923402,9
65593,OC1(CC2NC2C1)C#N,2.6898,71.43,-0.2564,0.0125,0.2689,0.137108,30.78,-417.997961,-417.989995,-417.989051,-418.030556,9
65594,OC1(CC2OC2C1)C#C,2.5814,73.22,-0.2564,0.0353,0.2917,0.134405,32.178,-421.777233,-421.768982,-421.768038,-421.80974,9
65595,OC1(CC2OC2C1)C#N,2.676,68.02,-0.2735,0.0167,0.2902,0.124107,30.091,-437.883974,-437.876102,-437.875158,-437.916256,9
65596,CC1(CC2CC2C1)C=O,2.7412,81.7,-0.2406,-0.0132,0.2274,0.182343,33.68,-387.103438,-387.094626,-387.093682,-387.137608,9
65597,CC1(CC2CC2O1)C=O,1.7027,74.87,-0.2341,-0.027,0.2071,0.157958,32.335,-423.027793,-423.019275,-423.018331,-423.0613,9
65598,CC1(CC2CN2C1)C=O,2.0912,78.57,-0.236,-0.0229,0.2131,0.17105,32.623,-403.141002,-403.1325,-403.131556,-403.174102,9
65599,CC1(CC2NC2C1)C=O,3.9477,78.86,-0.2452,-0.0158,0.2293,0.171429,32.643,-403.150091,-403.141692,-403.140748,-403.182988,9
65600,CC1(CC2OC2C1)C=O,2.7469,74.77,-0.2521,-0.0229,0.2292,0.158591,31.884,-423.034862,-423.026554,-423.02561,-423.067727,9
65601,CC1(OC2CC2O1)C=O,3.0702,68.61,-0.2346,-0.0326,0.202,0.133284,31.201,-458.948687,-458.940299,-458.939355,-458.981973,9
65602,OC1(CC2CC2C1)C=O,2.3463,75.51,-0.2652,-0.0367,0.2285,0.159593,31.782,-423.039627,-423.031609,-423.030665,-423.072016,9
65603,OC1(CC2CN2C1)C=O,1.4926,72.5,-0.2339,-0.0434,0.1905,0.147922,30.861,-439.075484,-439.067616,-439.066672,-439.107737,9
65604,OC1(CC2NC2C1)C=O,3.4951,71.77,-0.2498,-0.0335,0.2164,0.147805,31.16,-439.076096,-439.068032,-439.067088,-439.109198,9
65605,OC1(CC2OC2C1)C=O,3.4188,68.34,-0.2656,-0.0416,0.224,0.135029,30.333,-458.962663,-458.954783,-458.953839,-458.995167,9
65606,CC1(CC2CCC12)C#C,0.7004,88.21,-0.2501,0.0545,0.3046,0.181804,34.89,-349.89764,-349.888779,-349.887835,-349.931142,9
65607,CC1(CC2CCC12)C#N,4.1591,82.62,-0.2851,0.0362,0.3213,0.171702,32.718,-366.006938,-365.998449,-365.997505,-366.040204,9
65608,CC1(CC2CCN12)C#N,5.1341,79.23,-0.2302,0.026,0.2562,0.159903,31.877,-382.039448,-382.031155,-382.03021,-382.072446,9
65609,CC1(CC2COC12)C#C,1.5541,81.17,-0.2414,0.0426,0.2841,0.158053,33.137,-385.822847,-385.814268,-385.813323,-385.855869,9
65610,CC1(CC2COC12)C#N,3.8581,75.69,-0.2639,0.0236,0.2875,0.147914,30.985,-401.931017,-401.922802,-401.921858,-401.963883,9
65611,CC1(CC2OCC12)C#C,1.1168,80.94,-0.2444,0.0476,0.292,0.158046,33.111,-385.81999,-385.811453,-385.810508,-385.85316,9
65612,CC1(CC2OCC12)C#N,2.5755,75.46,-0.2613,0.0286,0.2898,0.147881,30.969,-401.928258,-401.920092,-401.919148,-401.961177,9
65613,CC1(CN2CCC12)C#N,4.6082,79.18,-0.2294,0.0293,0.2587,0.160112,31.695,-382.039997,-382.031665,-382.030721,-382.07315,9
65614,CC1(NC2CCC12)C#N,3.2148,79.76,-0.2446,0.0237,0.2683,0.159964,32.353,-382.049533,-382.041136,-382.040192,-382.0824,9
65615,CC1(NC2CNC12)C#N,3.5223,76.63,-0.2365,0.0222,0.2587,0.148693,31.68,-398.089813,-398.081595,-398.080651,-398.122359,9
65616,CC1(NC2COC12)C#C,2.0004,78.1,-0.2322,0.0341,0.2663,0.146541,32.594,-401.864071,-401.855638,-401.854693,-401.896825,9
65617,CC1(NC2COC12)C#N,2.8541,72.69,-0.2537,0.014,0.2677,0.136236,30.559,-417.970817,-417.962732,-417.961788,-418.003383,9
65618,CC1(OC2CCC12)C#C,1.733,81.28,-0.2483,0.0307,0.279,0.157735,33.344,-385.824335,-385.815769,-385.814825,-385.857356,9
65619,CC1(OC2CCC12)C#N,4.4176,75.78,-0.2709,0.0116,0.2825,0.147413,31.323,-401.931244,-401.923014,-401.92207,-401.96407,9
65620,CC1(OC2CNC12)C#C,2.4521,78.15,-0.2294,0.0306,0.26,0.14627,32.776,-401.864362,-401.85592,-401.854976,-401.897067,9
65621,CC1(OC2CNC12)C#N,4.6264,72.72,-0.2473,0.0113,0.2586,0.136,30.716,-417.971166,-417.963079,-417.962135,-418.003679,9
65622,CC1(OC2COC12)C#C,1.0528,74.29,-0.2523,0.0222,0.2744,0.133818,31.642,-421.746432,-421.738143,-421.737198,-421.779096,9
65623,CC1(OC2COC12)C#N,3.4562,68.9,-0.2752,0.0022,0.2774,0.123511,29.604,-437.851912,-437.843972,-437.843028,-437.884386,9
65624,NC1(CC2CCC12)C#N,3.0399,79.52,-0.2652,0.0256,0.2908,0.160833,32.244,-382.052959,-382.044595,-382.043651,-382.086003,9
65625,NC1(CC2COC12)C#N,3.8302,72.36,-0.2506,0.0113,0.2618,0.137018,30.466,-417.974989,-417.966971,-417.966027,-418.00759,9
65626,NC1(CC2OCC12)C#N,1.6724,72.24,-0.2555,0.017,0.2724,0.136852,30.598,-417.973359,-417.96527,-417.964325,-418.006161,9
65627,NC1(CN2CCC12)C#N,3.6038,76.08,-0.2271,0.0178,0.2449,0.149247,31.193,-398.085381,-398.077161,-398.076217,-398.118574,9
65628,OC1(CC2CCC12)C#C,1.0092,81.32,-0.2532,0.0301,0.2833,0.158064,33.742,-385.825003,-385.816361,-385.815417,-385.858134,9
65629,OC1(CC2CCC12)C#N,3.352,75.82,-0.2834,0.0104,0.2938,0.147876,31.591,-401.931851,-401.923614,-401.922669,-401.964769,9
65630,OC1(CC2CNC12)C#N,3.2128,72.64,-0.2345,0.0088,0.2432,0.136351,31.089,-417.968564,-417.960415,-417.959471,-418.001187,9
65631,OC1(CC2COC12)C#C,2.6899,74.38,-0.2406,0.0182,0.2589,0.134103,32.018,-421.743281,-421.734825,-421.733881,-421.776449,9
65632,OC1(CC2COC12)C#N,3.5135,68.98,-0.2629,-0.0021,0.2608,0.123843,29.908,-437.848827,-437.840773,-437.839829,-437.881855,9
65633,OC1(CC2OCC12)C#C,2.2091,73.92,-0.243,0.0221,0.2651,0.134113,32.06,-421.746174,-421.737798,-421.736854,-421.779163,9
65634,OC1(CC2OCC12)C#N,1.6764,68.58,-0.2593,0.0018,0.2611,0.123895,29.93,-437.851987,-437.844011,-437.843067,-437.884722,9
65635,OC1(CN2CCC12)C#C,1.6467,77.9,-0.2164,0.0222,0.2386,0.146615,32.558,-401.858924,-401.850488,-401.849544,-401.892155,9
65636,OC1(CN2CCC12)C#N,3.5401,72.53,-0.232,0.0017,0.2337,0.136132,30.615,-417.963678,-417.955512,-417.954568,-417.997111,9
65637,CC1(CC2CCC12)C=O,2.8737,82.56,-0.2422,-0.0163,0.2259,0.181972,33.561,-387.077524,-387.068722,-387.067778,-387.111328,9
65638,CC1(CC2CCN12)C=O,3.2468,79.34,-0.2187,-0.0164,0.2023,0.170112,32.763,-403.114974,-403.106305,-403.105361,-403.148753,9
65639,CC1(CC2COC12)C=O,1.4768,75.81,-0.2459,-0.0269,0.219,0.158337,31.688,-423.002794,-422.99436,-422.993416,-423.036063,9
65640,CC1(CC2OCC12)C=O,1.4547,75.39,-0.2477,-0.0256,0.222,0.158034,31.868,-422.999219,-422.990675,-422.989731,-423.032992,9
65641,CC1(NC2COC12)C=O,2.1513,72.53,-0.2349,-0.0337,0.2012,0.14629,31.453,-439.041478,-439.033026,-439.032082,-439.074794,9
65642,CC1(OC2CCC12)C=O,2.1101,75.3,-0.2387,-0.0275,0.2113,0.157597,32.238,-423.005576,-422.996961,-422.996017,-423.039184,9
65643,CC1(OC2CNC12)C=O,2.1787,72.09,-0.2336,-0.0281,0.2055,0.14619,31.621,-439.044725,-439.036215,-439.03527,-439.078191,9
65644,CC1(OC2COC12)C=O,1.8847,68.33,-0.2457,-0.0362,0.2095,0.133695,30.536,-458.92605,-458.917694,-458.91675,-458.959489,9
65645,OC1(CC2CCC12)C=O,2.3415,76.12,-0.2591,-0.0348,0.2244,0.158825,31.791,-423.011098,-423.002873,-423.001929,-423.044185,9
65646,OC1(CC2COC12)C=O,2.7215,68.43,-0.2515,-0.0324,0.2191,0.134986,30.041,-458.931883,-458.923942,-458.922998,-458.964726,9
65647,OC1(CC2OCC12)C=O,1.9866,68.88,-0.2507,-0.0439,0.2068,0.134874,30.146,-458.931418,-458.92347,-458.922525,-458.964195,9
65648,OC1(CN2CCC12)C=O,1.2596,72.48,-0.2268,-0.042,0.1849,0.147398,30.686,-439.044265,-439.036228,-439.035284,-439.077242,9
65649,CC1(CC1)OC2CCC2,0.9686,86.72,-0.2408,0.085,0.3258,0.204582,36.289,-388.263919,-388.254438,-388.253494,-388.298764,9
65650,CC1(CC1)OC2COC2,2.3126,78.97,-0.2455,0.0701,0.3156,0.180777,34.464,-424.180012,-424.170722,-424.169778,-424.214881,9
65651,CC1(CC1)CC2CCC2,0.1662,92.87,-0.2583,0.0828,0.3412,0.229055,37.494,-352.339804,-352.330088,-352.329143,-352.374906,9
65652,CC1(CC2CCC2)CO1,1.645,86.06,-0.2581,0.0829,0.3411,0.205067,35.874,-388.266295,-388.256788,-388.255844,-388.30131,9
65653,CC1(CC2CCO2)CC1,1.6072,86.29,-0.2403,0.0818,0.3221,0.205379,35.733,-388.264403,-388.254898,-388.253954,-388.299386,9
65654,CC1(CC2CCO2)CO1,2.454,78.74,-0.2494,0.0753,0.3247,0.181196,34.182,-424.191053,-424.181706,-424.180762,-424.226256,9
65655,CC1(CC1)CC2COC2,2.0007,85.15,-0.2409,0.0753,0.3161,0.205341,35.676,-388.257801,-388.248224,-388.247279,-388.293137,9
65656,CC1(CC2COC2)CO1,2.1727,78.2,-0.2447,0.0686,0.3132,0.181348,34.015,-424.184223,-424.174889,-424.173945,-424.219361,9
65657,C1CC(C1)CC2(CC2)O,1.3523,85.7,-0.2522,0.0661,0.3183,0.205337,36.382,-388.26516,-388.255702,-388.254758,-388.300023,9
65658,OC1(CC2CCO2)CC1,2.8268,78.26,-0.2307,0.0633,0.294,0.181113,35.009,-424.185687,-424.176157,-424.175212,-424.220979,9
65659,C1CC1(CC2COC2)O,2.5282,78.08,-0.2385,0.0618,0.3003,0.180971,34.947,-424.181392,-424.171702,-424.170758,-424.217336,9
65660,CC1(CC=O)C2CC1C2,2.6549,83.36,-0.2459,-0.0212,0.2246,0.182091,33.34,-387.042334,-387.033631,-387.032687,-387.076397,9
65661,CC1(CC=O)C2CC1O2,3.0143,76.28,-0.2475,-0.0203,0.2272,0.156913,32.527,-422.960619,-422.95191,-422.950966,-422.994666,9
65662,CC1(CC=O)C2CN1C2,3.6022,79.78,-0.2314,-0.0216,0.2098,0.17049,32.571,-403.067171,-403.058575,-403.057631,-403.10108,9
65663,CC1(NC=O)C2CC1C2,3.4467,79.83,-0.2475,0.0314,0.2789,0.171576,32.662,-403.12168,-403.113275,-403.112331,-403.15472,9
65664,CC1(NC=O)C2CC1O2,2.7239,73.88,-0.2453,0.0246,0.2699,0.147041,31.421,-439.035698,-439.027446,-439.026502,-439.069263,9
65665,CC1(OC=N)C2CC1C2,3.4776,81.68,-0.2568,0.0258,0.2826,0.170968,32.622,-403.09452,-403.08609,-403.085146,-403.127673,9
65666,CC1(OC=N)C2CC1O2,1.5581,72.77,-0.2395,0.0255,0.2649,0.146484,31.443,-439.009837,-439.001653,-439.000709,-439.042496,9
65667,CC1(OC=O)C2CC1C2,4.1854,76.6,-0.2708,0.0085,0.2793,0.158737,31.643,-422.997794,-422.989545,-422.988601,-423.030706,9
65668,CC1(OC=O)C2CC1O2,5.2335,69.92,-0.2619,0.0167,0.2786,0.133887,30.715,-458.906945,-458.898782,-458.897838,-458.93988,9
65669,OC1(CC=O)C2CC1C2,2.7329,76.42,-0.2486,-0.0188,0.2298,0.158124,32.278,-422.976953,-422.968522,-422.967578,-423.010516,9
65670,OC1(CC=O)C2CC1O2,4.1474,69.17,-0.246,-0.0152,0.2308,0.133024,31.447,-458.890326,-458.881922,-458.880978,-458.923813,9
65671,CC1(CC=O)C2CCC12,2.9478,83.22,-0.2431,-0.0197,0.2234,0.181213,34.37,-387.071869,-387.062728,-387.061784,-387.106141,9
65672,CC1(CC=O)C2CCN12,3.6085,79.64,-0.2295,-0.0179,0.2116,0.169598,33.546,-403.112416,-403.103396,-403.102452,-403.14663,9
65673,CC1(CC=O)C2COC12,2.7076,75.98,-0.2428,-0.0256,0.2172,0.15707,32.818,-422.987001,-422.978082,-422.977138,-423.021142,9
65674,CC1(NC=O)C2CCC12,3.4674,79.82,-0.2432,0.0295,0.2727,0.170976,33.545,-403.144401,-403.135595,-403.134651,-403.177954,9
65675,CC1(NC=O)C2COC12,2.3321,72.48,-0.2379,0.0217,0.2597,0.14675,31.998,-439.059225,-439.050605,-439.04966,-439.092951,9
65676,CC1(OC=N)C2CCC12,3.5461,81.66,-0.2536,0.0247,0.2782,0.170246,33.599,-403.113954,-403.105113,-403.104168,-403.14749,9
65677,CC1(OC=N)C2COC12,3.4481,74.21,-0.2453,0.0173,0.2626,0.146054,32.053,-439.027623,-439.018984,-439.01804,-439.061134,9
65678,CC1(OC=O)C2CCC12,4.2318,76.57,-0.2648,0.0063,0.2711,0.158007,32.614,-423.017183,-423.008526,-423.007582,-423.050468,9
65679,CC1(OC=O)C2COC12,3.3229,69.22,-0.2509,-0.0018,0.2491,0.133811,31.069,-458.930411,-458.921957,-458.921013,-458.963669,9
65680,OC1(CC=O)C2CCC12,2.0087,75.88,-0.2439,-0.0239,0.22,0.157352,33.331,-422.999497,-422.990475,-422.989531,-423.033909,9
65681,OC1(CC=O)C2COC12,2.9267,68.48,-0.2364,-0.0233,0.2131,0.133699,31.265,-458.915105,-458.906605,-458.905661,-458.949051,9
65682,CC1(CC(=O)C1)NC=O,3.9263,73.0,-0.2482,-0.0269,0.2214,0.145182,33.865,-439.121823,-439.11263,-439.111686,-439.156288,9
65683,CC1(CC(=O)C1)OC=N,2.7669,75.1,-0.2539,-0.0323,0.2216,0.144576,33.765,-439.092115,-439.082941,-439.081997,-439.126557,9
65684,CC1(CC(=O)C1)OC=O,2.4746,70.1,-0.2602,-0.0384,0.2217,0.132324,32.785,-458.994537,-458.985547,-458.984603,-459.02871,9
65685,CC1(CC=O)CC(=N)O1,1.4528,74.38,-0.2574,-0.0337,0.2238,0.145083,33.317,-439.102295,-439.09309,-439.092146,-439.137134,9
65686,CC1(CC(=O)C1)CC=O,0.5769,76.51,-0.2508,-0.0342,0.2166,0.155445,34.564,-423.046957,-423.037424,-423.03648,-423.082407,9
65687,CC1(CC=O)CC(=O)N1,1.4432,73.59,-0.2566,-0.0367,0.2199,0.145052,33.815,-439.121013,-439.111639,-439.110695,-439.156124,9
65688,CC1(CC=O)CC(=O)O1,3.013,69.22,-0.262,-0.0373,0.2247,0.133012,32.329,-459.006709,-458.997664,-458.99672,-459.04145,9
65689,C1C(=O)CC1(CC=O)O,3.2638,68.95,-0.2479,-0.0332,0.2147,0.13184,33.449,-458.973486,-458.964229,-458.963284,-459.00855,9
65690,CC1(CC1C#C)NC=O,3.796,79.94,-0.2399,0.022,0.2619,0.145127,35.384,-401.93001,-401.920409,-401.919465,-401.964527,9
65691,CC1(CC1C#C)OC=N,2.7602,81.73,-0.2485,0.0156,0.264,0.144526,35.317,-401.900565,-401.89097,-401.890025,-401.935091,9
65692,CC1(CC1C#C)OC=O,3.5517,76.57,-0.2581,-0.0024,0.2557,0.132232,34.344,-421.803063,-421.793626,-421.792682,-421.837405,9
65693,CC1(CC1C#N)NC=O,6.5524,74.25,-0.2646,0.0079,0.2725,0.134873,33.248,-418.037225,-418.027986,-418.027042,-418.0716,9
65694,CC1(CC1C#N)OC=N,0.9098,76.31,-0.2769,0.0013,0.2783,0.134213,33.202,-418.007316,-417.998069,-417.997125,-418.041742,9
65695,CC1(CC1C#N)OC=O,2.1115,71.25,-0.2918,-0.0169,0.275,0.121909,32.248,-437.908952,-437.899877,-437.898933,-437.94313,9
65696,CC1(CC=O)CC1C#C,2.1441,84.11,-0.2415,-0.0272,0.2143,0.155366,36.201,-385.857914,-385.84795,-385.847006,-385.893223,9
65697,CC1(CC=O)CC1C#N,2.9565,78.29,-0.2619,-0.0394,0.2225,0.145188,34.027,-401.96524,-401.955655,-401.954711,-402.000396,9
65698,CC1(CC=O)NC1C#C,2.8096,80.59,-0.2453,-0.0389,0.2064,0.144135,35.22,-401.897246,-401.887424,-401.88648,-401.932704,9
65699,CC1(CC=O)NC1C#N,4.5747,74.68,-0.2704,-0.0547,0.2156,0.133868,33.128,-418.003265,-417.99383,-417.992885,-418.038303,9
65700,CC1(CC=O)OC1C#C,2.6282,76.96,-0.2512,-0.0316,0.2196,0.131158,34.602,-421.782281,-421.772526,-421.771582,-421.817622,9
65701,CC1(CC=O)OC1C#N,2.0378,71.36,-0.2676,-0.0454,0.2222,0.120759,32.588,-437.885719,-437.876304,-437.87536,-437.920943,9
65702,OC1(CC=O)CC1C#C,3.1141,76.88,-0.2429,-0.0232,0.2197,0.131382,35.08,-421.783533,-421.773728,-421.772783,-421.81898,9
65703,OC1(CC=O)CC1C#N,1.2471,71.25,-0.2577,-0.036,0.2217,0.12094,33.099,-437.888733,-437.879156,-437.878212,-437.924422,9
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65705,CC1(CC1C=O)OC=N,2.1348,76.79,-0.2582,-0.0324,0.2258,0.144588,34.105,-439.078629,-439.069097,-439.068153,-439.11354,9
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65707,CC1(CC=O)CC1C=O,2.2059,78.93,-0.2515,-0.0385,0.2129,0.155668,34.896,-423.035973,-423.02612,-423.025176,-423.071648,9
65708,CC1(CC=O)CN1C=O,2.0483,74.74,-0.2549,-0.036,0.219,0.144373,33.748,-439.0904,-439.080736,-439.079792,-439.125985,9
65709,CC1(CC=O)NC1C=O,3.1175,74.9,-0.2503,-0.0528,0.1976,0.144303,34.052,-439.076613,-439.066876,-439.065932,-439.112223,9
65710,CC1(CC=O)OC1C=O,2.9335,71.68,-0.2587,-0.0556,0.2031,0.13128,33.315,-458.958632,-458.94899,-458.948046,-458.994115,9
65711,OC1(CC=O)CC1C=O,2.4138,71.76,-0.2483,-0.0398,0.2085,0.131691,33.877,-458.960012,-458.950301,-458.949357,-458.995762,9
65712,CC1(CC2CC12)NC=O,3.6527,79.28,-0.2453,0.0298,0.2752,0.170709,33.82,-403.146766,-403.137962,-403.137018,-403.180041,9
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65714,CC1(CC2CC12)OC=O,4.1553,76.22,-0.2683,0.0072,0.2755,0.157897,32.717,-423.02032,-423.011741,-423.010796,-423.053411,9
65715,CC1(CC2NC12)NC=O,4.4961,76.01,-0.2373,0.0277,0.265,0.159179,33.096,-419.185111,-419.176422,-419.175478,-419.218352,9
65716,CC1(CC2NC12)OC=N,2.5464,77.9,-0.2409,0.0232,0.2641,0.158611,32.993,-419.156418,-419.147745,-419.146801,-419.189762,9
65717,CC1(CC2NC12)OC=O,3.5891,72.84,-0.2472,0.0052,0.2524,0.146372,32.01,-439.05932,-439.050835,-439.049891,-439.092396,9
65718,CC1(CC2OC12)NC=O,3.3636,71.89,-0.2537,0.0212,0.275,0.146277,32.401,-439.068596,-439.059966,-439.059022,-439.101873,9
65719,CC1(CC2OC12)OC=N,2.5464,73.77,-0.2628,0.0174,0.2801,0.145723,32.284,-439.039218,-439.030607,-439.029663,-439.072604,9
65720,CC1(CC2OC12)OC=O,2.6354,68.8,-0.2729,-0.0012,0.2718,0.133488,31.299,-458.941851,-458.933432,-458.932488,-458.974953,9
65721,CC1(CC=O)CC2CC12,2.8699,82.64,-0.2449,-0.0198,0.225,0.180867,34.573,-387.072178,-387.063062,-387.062117,-387.10626,9
65722,CC1(CC=O)CC2CN12,3.2888,79.12,-0.2398,-0.0233,0.2165,0.16912,33.777,-403.111952,-403.102938,-403.101993,-403.146084,9
65723,CC1(CC=O)CC2NC12,3.369,79.42,-0.2371,-0.0205,0.2166,0.169507,33.781,-403.111491,-403.10253,-403.101586,-403.145439,9
65724,CC1(CC=O)CC2OC12,2.2348,75.33,-0.2518,-0.0256,0.2262,0.156651,33.067,-422.995171,-422.986266,-422.985322,-423.029229,9
65725,CC1(CC=O)CN2CC12,2.1707,78.81,-0.2417,-0.0257,0.216,0.169421,33.564,-403.108455,-403.09948,-403.098536,-403.142489,9
65726,CC1(CC=O)OC2CC12,3.4675,75.65,-0.2403,-0.0212,0.2191,0.156563,33.236,-422.995015,-422.986116,-422.985171,-423.028977,9
65727,CC1(CN2CC12)NC=O,3.4373,75.48,-0.2371,0.0228,0.2599,0.15915,32.871,-419.182811,-419.174128,-419.173184,-419.216057,9
65728,CC1(CN2CC12)OC=N,3.8806,77.67,-0.2422,0.0185,0.2607,0.158434,32.784,-419.152274,-419.143636,-419.142692,-419.185578,9
65729,CC1(CN2CC12)OC=O,4.4323,72.61,-0.2508,0.0002,0.251,0.146199,31.798,-439.055007,-439.046557,-439.045613,-439.088045,9
65730,OC1(CC=O)CC2CC12,3.2899,75.27,-0.2427,-0.0192,0.2235,0.157514,33.267,-423.003528,-422.994668,-422.993724,-423.037626,9
65731,OC1(CC=O)CC2NC12,3.776,71.85,-0.2425,-0.0199,0.2226,0.146436,32.027,-439.04526,-439.036703,-439.035759,-439.079512,9
65732,OC1(CC=O)CC2OC12,2.0678,67.93,-0.2484,-0.0259,0.2225,0.133518,31.397,-458.926686,-458.918175,-458.917231,-458.960951,9
65733,OC1(CC=O)CN2CC12,1.812,72.01,-0.2484,-0.026,0.2224,0.145693,32.365,-439.038547,-439.029823,-439.028878,-439.072421,9
65734,CC1(CC=CC1)NC=O,3.4767,80.03,-0.2417,0.0167,0.2584,0.17116,33.893,-403.190895,-403.182018,-403.181074,-403.224365,9
65735,CC1(CC=CC1)OC=O,4.2149,77.1,-0.2557,0.0037,0.2594,0.158266,32.806,-423.064989,-423.05626,-423.055316,-423.098493,9
65736,CC1(CC=O)CC=CC1,2.7766,83.42,-0.2449,-0.0207,0.2241,0.181338,34.581,-387.115749,-387.106538,-387.105594,-387.150202,9
65737,CC1(CC=O)CN=CO1,1.1162,72.14,-0.2509,-0.0299,0.221,0.146269,31.945,-439.11368,-439.104738,-439.103794,-439.148514,9
65738,CC1(CN=CO1)OC=N,3.3433,70.57,-0.2684,0.0092,0.2776,0.135445,31.066,-455.16309,-455.154574,-455.15363,-455.196691,9
65739,CC1(CN=CO1)OC=O,3.6327,65.66,-0.2732,-0.0032,0.27,0.123053,30.162,-475.064859,-475.056486,-475.055541,-475.09828,9
65740,OC1(CC=O)CC=CC1,3.376,76.39,-0.2415,-0.0172,0.2243,0.157678,33.416,-423.046267,-423.037304,-423.03636,-423.080795,9
65741,CC1(CC=O)CCC1=O,3.977,76.2,-0.2449,-0.0321,0.2128,0.156034,34.453,-423.047953,-423.03829,-423.037346,-423.083346,9
65742,CC1(CC=O)CNC1=O,4.9337,72.86,-0.2455,-0.023,0.2224,0.145645,33.568,-439.118741,-439.109259,-439.108315,-439.15365,9
65743,CC1(CC=O)COC1=N,3.2984,73.16,-0.2495,-0.0257,0.2237,0.145664,33.05,-439.094344,-439.085065,-439.084121,-439.129095,9
65744,CC1(CC=O)COC1=O,3.694,68.26,-0.2589,-0.0345,0.2244,0.133666,32.015,-458.997997,-458.988857,-458.987912,-459.032702,9
65745,CC1(CC=O)NCC1=O,1.0672,73.55,-0.2435,-0.0489,0.1946,0.144891,33.616,-439.087872,-439.078418,-439.077474,-439.122655,9
65746,CC1(CC=O)OCC1=O,2.1914,70.08,-0.2512,-0.0445,0.2067,0.131819,32.912,-458.969476,-458.959976,-458.959032,-459.005044,9
65747,CC1(CCC1=O)NC=O,1.4074,73.14,-0.2495,-0.0346,0.2149,0.14586,33.555,-439.122137,-439.11289,-439.111946,-439.156463,9
65748,CC1(CCC1=O)OC=N,3.5344,74.97,-0.2432,-0.0418,0.2014,0.145128,33.633,-439.090323,-439.081001,-439.080057,-439.124866,9
65749,CC1(CCC1=O)OC=O,5.0323,70.12,-0.256,-0.0478,0.2082,0.132843,32.671,-458.992722,-458.983581,-458.982637,-459.027001,9
65750,CC1(CNC1=O)NC=O,1.3176,69.81,-0.2541,0.0123,0.2664,0.13554,32.622,-455.192807,-455.183731,-455.182787,-455.226825,9
65751,CC1(CNC1=O)OC=N,3.6265,71.57,-0.2493,0.0117,0.2611,0.134836,32.686,-455.160555,-455.151428,-455.150484,-455.19471,9
65752,CC1(CNC1=O)OC=O,5.3126,66.77,-0.2609,0.0031,0.264,0.122473,31.758,-475.062724,-475.053739,-475.052794,-475.096752,9
65753,CC1(COC1=N)NC=O,1.1058,70.26,-0.2622,0.0069,0.2691,0.135444,32.198,-455.168934,-455.160021,-455.159077,-455.202801,9
65754,CC1(COC1=N)OC=N,2.6849,71.81,-0.2636,0.0029,0.2664,0.134756,32.208,-455.136083,-455.127149,-455.126205,-455.170072,9
65755,CC1(COC1=N)OC=O,4.0824,67.05,-0.275,-0.0044,0.2706,0.122386,31.286,-475.038079,-475.02929,-475.028346,-475.071921,9
65756,CC1(COC1=O)NC=O,1.5614,65.25,-0.2686,-0.0083,0.2603,0.123403,31.202,-475.071348,-475.062552,-475.061608,-475.105219,9
65757,CC1(COC1=O)OC=N,2.8614,66.96,-0.2679,-0.0152,0.2527,0.122687,31.206,-475.03841,-475.029593,-475.028649,-475.072397,9
65758,CC1(COC1=O)OC=O,4.2604,62.29,-0.2832,-0.0224,0.2608,0.110304,30.289,-494.939984,-494.931306,-494.930362,-494.973832,9
65759,OC1(CC=O)CCC1=O,3.5482,69.33,-0.2319,-0.0423,0.1896,0.132994,32.455,-458.977056,-458.968074,-458.96713,-459.011309,9
65760,OC1(CC=O)CNC1=O,4.6982,65.93,-0.2378,-0.0412,0.1966,0.122417,31.657,-475.04689,-475.038045,-475.037101,-475.080902,9
65761,OC1(CC=O)COC1=N,3.7041,66.08,-0.2645,-0.0444,0.22,0.122423,31.113,-475.02267,-475.014049,-475.013105,-475.056449,9
65762,OC1(CC=O)COC1=O,4.7746,61.27,-0.2611,-0.053,0.2081,0.11047,30.069,-494.925987,-494.917531,-494.916587,-494.959648,9
65763,CC1(CC=O)CCC=C1,2.9202,84.58,-0.2399,-0.0202,0.2198,0.181449,34.676,-387.115928,-387.106584,-387.10564,-387.150869,9
65764,CC1(CC=O)COC=N1,2.9708,72.55,-0.2443,-0.0224,0.222,0.146526,31.89,-439.110409,-439.101459,-439.100515,-439.145267,9
65765,CC1(CC=O)OCC=C1,3.7617,77.98,-0.2366,-0.0187,0.2178,0.156911,33.42,-423.041811,-423.032613,-423.031669,-423.076513,9
65766,CC1(CCC=C1)NC=O,3.6993,81.08,-0.2453,0.019,0.2642,0.171264,33.951,-403.191072,-403.182089,-403.181145,-403.224727,9
65767,CC1(CCC=C1)OC=O,4.4387,78.24,-0.2592,-0.0054,0.2538,0.158176,33.003,-423.066007,-423.057101,-423.056157,-423.099932,9
65768,CC1(OC=N)OCC=C1,3.5815,75.84,-0.2555,-0.0012,0.2543,0.146326,32.421,-439.092802,-439.084015,-439.083071,-439.126579,9
65769,CC1(OC=O)OCC=C1,4.7667,70.99,-0.2592,-0.008,0.2513,0.134021,31.495,-458.99562,-458.986997,-458.986052,-459.029186,9
65770,OC1(CC=O)CCC=C1,2.8473,76.77,-0.2465,-0.035,0.2114,0.158244,32.879,-423.050015,-423.04128,-423.040336,-423.083932,9
65771,CC1(CCCC1)CC=O,2.9305,85.5,-0.2443,-0.0192,0.2251,0.205501,36.021,-388.321709,-388.312077,-388.311133,-388.357308,9
65772,CC1(CC=O)CCCO1,3.8812,78.87,-0.2387,-0.016,0.2227,0.181132,34.768,-424.250774,-424.241263,-424.240319,-424.286035,9
65773,CC1(CC=O)CCOC1,2.6936,78.39,-0.2485,-0.0224,0.2261,0.181363,34.559,-424.241554,-424.232003,-424.231059,-424.276991,9
65774,CC1(CC=O)COCO1,2.7613,71.67,-0.2449,-0.0213,0.2236,0.157405,32.996,-460.173395,-460.164141,-460.163197,-460.208479,9
65775,CC1(OCCO1)CC=O,3.6535,71.45,-0.2422,-0.0168,0.2253,0.156929,33.324,-460.178474,-460.169152,-460.168207,-460.213453,9
65776,CC1(CCCC1)NC=O,3.5517,81.9,-0.2462,0.0305,0.2767,0.19518,35.465,-404.398929,-404.389528,-404.388584,-404.433215,9
65777,CC1(CCCC1)OC=O,4.229,78.83,-0.267,0.0103,0.2772,0.182094,34.555,-424.273304,-424.263901,-424.262957,-424.308278,9
65778,CC1(CCCO1)OC=N,3.179,76.85,-0.2576,0.0289,0.2865,0.170802,33.692,-440.304647,-440.295531,-440.294587,-440.339106,9
65779,CC1(CCCO1)OC=O,4.4008,71.9,-0.2622,0.0124,0.2746,0.15846,32.79,-460.207047,-460.198086,-460.197142,-460.241271,9
65780,CC1(CCOC1)NC=O,4.021,75.09,-0.2495,0.0257,0.2752,0.171282,33.768,-440.316796,-440.307598,-440.306653,-440.351201,9
65781,CC1(CCOC1)OC=N,2.2799,77.02,-0.2563,0.0198,0.2761,0.170705,33.602,-440.286395,-440.277256,-440.276312,-440.321397,9
65782,CC1(CCOC1)OC=O,3.1568,72.08,-0.2684,0.0019,0.2703,0.158459,32.628,-460.189416,-460.180462,-460.179517,-460.223948,9
65783,C1CCC(C1)(CC=O)O,3.5905,78.31,-0.2389,-0.015,0.2239,0.181396,35.191,-424.252316,-424.242773,-424.241828,-424.287802,9
65784,OC1(CC=O)CCOC1,3.0288,71.08,-0.246,-0.0401,0.2058,0.158221,32.71,-460.175981,-460.167102,-460.166158,-460.210474,9
65785,CC1(CC=CC1)C1CC1,0.0874,89.66,-0.234,0.0311,0.2651,0.20645,35.237,-351.156339,-351.147468,-351.146524,-351.189864,9
65786,CC1(CC=CC1)C1CO1,1.5979,82.28,-0.2367,0.029,0.2657,0.182752,33.364,-387.081962,-387.073444,-387.0725,-387.1149,9
65787,CC1(CN=CO1)C1CC1,1.8667,77.84,-0.2469,0.026,0.2729,0.171551,32.468,-403.157367,-403.148888,-403.147943,-403.190686,9
65788,CC1(CN=CO1)C1CN1,0.7093,74.06,-0.2456,0.0169,0.2624,0.16045,31.453,-419.197511,-419.189176,-419.188232,-419.23077,9
65789,CC1(CN=CO1)C1CO1,3.1261,70.85,-0.2485,0.026,0.2745,0.147501,30.792,-439.077819,-439.069572,-439.068627,-439.11097,9
65790,OC1(CC=CC1)C1CC1,1.43,83.07,-0.2457,0.0201,0.2658,0.182996,33.929,-387.088583,-387.080108,-387.079164,-387.121424,9
65791,OC1(CC=CC1)C1CO1,2.4869,76.0,-0.2508,0.0153,0.2661,0.158802,32.296,-423.008921,-423.00057,-422.999626,-423.041988,9
65792,CC1(CC=CC1=O)C#C,3.4697,80.29,-0.2368,-0.0512,0.1856,0.134421,32.706,-384.693877,-384.685192,-384.684248,-384.72742,9
65793,CC1(CC=CC1=O)C#N,5.6808,75.08,-0.261,-0.0684,0.1926,0.124215,30.578,-400.801124,-400.792813,-400.791869,-400.834402,9
65794,CC1(NC=CC1=O)C#C,4.3065,77.9,-0.2229,-0.0354,0.1875,0.123145,32.394,-400.748143,-400.739618,-400.738674,-400.780965,9
65795,CC1(NC=CC1=O)C#N,6.46,72.61,-0.2407,-0.0518,0.189,0.112413,30.743,-416.852789,-416.844426,-416.843481,-416.885647,9
65796,OC1(CC=CC1=O)C#C,2.9404,73.14,-0.2451,-0.0611,0.1841,0.111014,31.169,-420.617497,-420.609228,-420.608284,-420.650442,9
65797,OC1(CC=CC1=O)C#N,4.7986,68.02,-0.2716,-0.0801,0.1915,0.100641,29.109,-436.722749,-436.714844,-436.7139,-436.755484,9
65798,CC1(CC=CC1=O)C=O,3.0302,74.8,-0.2458,-0.0597,0.1862,0.134746,31.331,-421.877069,-421.868514,-421.86757,-421.91059,9
65799,CC1(NC=CC1=O)C=O,2.923,72.3,-0.2327,-0.0506,0.1821,0.123624,30.821,-437.933672,-437.925318,-437.924374,-437.966617,9
65800,OC1(CC=CC1=O)C=O,4.6619,68.81,-0.2429,-0.0666,0.1764,0.111129,29.907,-457.799821,-457.791689,-457.790745,-457.832923,9
65801,CC1(CCC1)CCC#C,0.8899,91.97,-0.2548,0.0598,0.3146,0.204006,38.308,-351.119381,-351.109256,-351.108312,-351.154674,9
65802,CC1(CCC#C)CCO1,1.9534,84.76,-0.245,0.0593,0.3043,0.180146,36.695,-387.047687,-387.037717,-387.036773,-387.08315,9
65803,CC1(COC1)CCC#C,1.6437,84.42,-0.2467,0.0518,0.2985,0.180261,36.435,-387.037921,-387.02791,-387.026966,-387.073864,9
65804,CC1(CCC1)CCC#N,4.3304,86.79,-0.2957,0.0399,0.3357,0.193862,36.157,-367.228585,-367.218848,-367.217903,-367.263684,9
65805,CC1(CCC#N)CCO1,4.7834,79.63,-0.2591,0.0397,0.2988,0.169961,34.551,-403.15698,-403.147389,-403.146445,-403.192298,9
65806,CC1(COC1)CCC#N,3.8265,79.33,-0.2576,0.0318,0.2895,0.170078,34.319,-403.146222,-403.136608,-403.135664,-403.181806,9
65807,CC1(CCC1)NCC#N,3.0024,82.19,-0.2396,0.0274,0.267,0.182735,35.516,-383.26626,-383.256828,-383.255884,-383.300873,9
65808,CC1(CCC1)OCC#C,0.9644,83.49,-0.2516,0.0355,0.287,0.180003,36.69,-387.03679,-387.027113,-387.026169,-387.071618,9
65809,CC1(CCC1)OCC#N,3.1569,78.75,-0.272,0.015,0.287,0.169791,34.629,-403.143866,-403.134562,-403.133618,-403.178464,9
65810,CC1(COC1)NCC#N,3.0956,76.3,-0.2516,0.0171,0.2687,0.158636,33.681,-419.18159,-419.172191,-419.171247,-419.2167,9
65811,CC1(COC1)OCC#C,2.2804,76.06,-0.2444,0.0247,0.2691,0.156382,34.786,-422.954188,-422.944752,-422.943808,-422.988764,9
65812,CC1(COC1)OCC#N,3.7118,71.37,-0.255,0.0033,0.2583,0.145945,32.83,-439.059853,-439.050701,-439.049757,-439.094577,9
65813,C#CCCC1(CCC1)O,1.0846,84.65,-0.2545,0.0515,0.306,0.180296,37.24,-387.048294,-387.038399,-387.037455,-387.083305,9
65814,C#CCCC1(COC1)O,1.1957,77.45,-0.2544,0.0514,0.3058,0.156518,35.312,-422.967051,-422.957422,-422.956478,-423.002089,9
65815,C1CC(C1)(CCC#N)O,5.4443,79.56,-0.2726,0.0417,0.3142,0.170237,35.002,-403.159606,-403.150205,-403.149261,-403.194258,9
65816,C1C(CO1)(CCC#N)O,4.4938,72.41,-0.2675,0.0341,0.3016,0.146397,33.139,-439.075692,-439.066473,-439.065529,-439.110478,9
65817,CC1(CC(=O)CN1)C#C,2.4093,76.99,-0.2263,-0.0205,0.2058,0.146128,33.973,-401.933182,-401.924324,-401.92338,-401.966595,9
65818,CC1(CC(=O)CN1)C#N,4.6141,71.94,-0.2432,-0.0354,0.2079,0.135668,32.059,-418.039998,-418.031419,-418.030475,-418.073373,9
65819,CC1(CC(=O)CO1)C#C,1.9483,73.81,-0.246,-0.0268,0.2192,0.133203,33.138,-421.815804,-421.807037,-421.806092,-421.849187,9
65820,CC1(CC(=O)CO1)C#N,3.4341,68.86,-0.2631,-0.0426,0.2205,0.122741,31.204,-437.921284,-437.912812,-437.911868,-437.954581,9
65821,CC1(CCC(=N)O1)C#C,3.0918,79.15,-0.2582,0.0253,0.2835,0.146601,33.514,-401.944669,-401.935928,-401.934984,-401.977905,9
65822,CC1(CCC(=N)O1)C#N,3.87,74.06,-0.2781,0.0084,0.2865,0.136127,31.566,-418.050016,-418.041589,-418.040644,-418.083125,9
65823,CC1(CCC(=O)C1)C#C,2.7804,80.61,-0.2386,-0.0166,0.222,0.157381,34.694,-385.897431,-385.888406,-385.887462,-385.931031,9
65824,CC1(CCC(=O)C1)C#N,4.2625,75.48,-0.2533,-0.031,0.2224,0.147086,32.642,-402.004943,-401.996246,-401.995302,-402.038421,9
65825,CC1(CCC(=O)N1)C#C,3.6045,78.05,-0.2419,0.0229,0.2649,0.146985,33.845,-401.968731,-401.959895,-401.958951,-402.00208,9
65826,CC1(CCC(=O)O1)C#C,4.2442,73.98,-0.266,0.0104,0.2764,0.134415,32.56,-421.846762,-421.838169,-421.837225,-421.879907,9
65827,CC1(CCC(=O)O1)C#N,4.7203,68.97,-0.2844,-0.0074,0.277,0.123969,30.603,-437.951306,-437.943039,-437.942095,-437.984298,9
65828,CC1(CNC(=O)C1)C#C,3.3881,78.04,-0.242,0.0297,0.2718,0.147178,33.811,-401.966783,-401.957926,-401.956982,-402.000092,9
65829,CC1(CNC(=O)C1)C#N,3.1418,72.81,-0.2587,0.0144,0.2731,0.137008,31.682,-418.0737,-418.065219,-418.064275,-418.106792,9
65830,CC1(CNC(=O)N1)C#C,3.7572,74.6,-0.2497,0.0316,0.2813,0.136093,33.158,-418.025085,-418.016452,-418.015508,-418.058008,9
65831,CC1(CNC(=O)N1)C#N,3.3882,69.46,-0.2672,0.0116,0.2788,0.125673,31.184,-434.130717,-434.12239,-434.121446,-434.163531,9
65832,CC1(CNC(=O)O1)C#C,4.7911,70.97,-0.2651,0.0162,0.2813,0.12347,31.905,-437.904519,-437.896034,-437.89509,-437.937545,9
65833,CC1(CNC(=O)O1)C#N,4.9832,65.87,-0.283,-0.0046,0.2784,0.113005,29.963,-454.008169,-453.999982,-453.999038,-454.041126,9
65834,CC1(COC(=N)C1)C#C,2.6616,79.31,-0.2611,0.0225,0.2835,0.147021,33.375,-401.940687,-401.931958,-401.931014,-401.97386,9
65835,CC1(COC(=N)C1)C#N,4.5908,73.68,-0.2731,0.0063,0.2793,0.136574,31.358,-418.046025,-418.037596,-418.036652,-418.079164,9
65836,CC1(COC(=N)N1)C#C,3.4531,75.89,-0.2346,0.0268,0.2614,0.13572,32.852,-417.995838,-417.987227,-417.986283,-418.028903,9
65837,CC1(COC(=N)N1)C#N,4.0525,70.96,-0.2528,0.0078,0.2606,0.125228,30.936,-434.10104,-434.092738,-434.091794,-434.133962,9
65838,CC1(COC(=N)O1)C#C,4.2292,72.14,-0.2556,0.016,0.2716,0.122872,31.705,-437.872173,-437.863688,-437.862743,-437.90536,9
65839,CC1(COC(=N)O1)C#N,4.8772,67.17,-0.275,-0.0039,0.2712,0.112355,29.792,-453.97546,-453.967281,-453.966337,-454.008506,9
65840,CC1(COC(=O)C1)C#C,3.8807,73.97,-0.265,0.0071,0.272,0.134804,32.434,-421.84285,-421.834272,-421.833327,-421.875939,9
65841,CC1(COC(=O)C1)C#N,1.9298,68.83,-0.2861,-0.0089,0.2772,0.124538,30.363,-437.948519,-437.940292,-437.939348,-437.981449,9
65842,CC1(COC(=O)N1)C#C,4.8055,70.56,-0.269,0.0191,0.2882,0.123747,31.722,-437.903046,-437.894603,-437.893659,-437.936071,9
65843,CC1(COC(=O)O1)C#C,5.1598,67.02,-0.291,0.0079,0.299,0.11099,30.509,-457.780271,-457.77197,-457.771026,-457.813434,9
65844,CC1(COC(=O)O1)C#N,5.2252,62.13,-0.3124,-0.0131,0.2993,0.100464,28.608,-473.88259,-473.874592,-473.873648,-473.91562,9
65845,CC1(OCC(=N)O1)C#C,2.0729,71.97,-0.2686,0.0145,0.2831,0.122232,32.032,-437.866273,-437.857726,-437.856782,-437.899437,9
65846,CC1(OCC(=N)O1)C#N,2.9076,67.08,-0.2909,-0.0038,0.2871,0.111681,30.158,-453.969851,-453.961604,-453.96066,-454.002879,9
65847,CC1(OCC(=O)O1)C#C,2.9568,67.02,-0.2769,-0.0019,0.275,0.110009,31.066,-457.767248,-457.75886,-457.757916,-457.800307,9
65848,CC1(OCC(=O)O1)C#N,3.3902,62.21,-0.2978,-0.0215,0.2763,0.099435,29.211,-473.869848,-473.861758,-473.860813,-473.902767,9
65849,NC1(CNC(=O)C1)C#N,4.3203,69.41,-0.2575,0.0084,0.266,0.125955,31.283,-434.116769,-434.108352,-434.107408,-434.149963,9
65850,NC1(COC(=N)C1)C#N,3.8112,70.46,-0.2739,0.0016,0.2755,0.125687,30.892,-434.089511,-434.081212,-434.080268,-434.122558,9
65851,NC1(COC(=O)C1)C#N,4.7261,65.41,-0.2849,-0.0116,0.2733,0.113464,29.959,-453.990893,-453.982729,-453.981785,-454.023928,9
65852,OC1(CCC(=O)C1)C#C,2.2946,73.5,-0.2408,-0.0214,0.2194,0.13372,33.479,-421.82193,-421.813162,-421.812218,-421.855355,9
65853,OC1(CCC(=O)C1)C#N,2.8572,68.53,-0.2575,-0.0372,0.2203,0.123338,31.451,-437.927087,-437.918676,-437.917731,-437.960334,9
65854,OC1(CNC(=O)C1)C#C,4.7203,71.33,-0.2432,0.022,0.2652,0.123246,32.677,-437.890783,-437.882132,-437.881188,-437.924034,9
65855,OC1(CNC(=O)C1)C#N,3.5371,66.26,-0.2603,0.0021,0.2624,0.112846,30.651,-453.995433,-453.987139,-453.986195,-454.028491,9
65856,OC1(COC(=N)C1)C#C,3.391,71.83,-0.2594,0.0102,0.2695,0.123024,32.297,-437.863156,-437.854578,-437.853633,-437.896369,9
65857,OC1(COC(=N)C1)C#N,3.7491,66.9,-0.2775,-0.0104,0.2671,0.112617,30.262,-453.96676,-453.958565,-453.957621,-453.999768,9
65858,OC1(COC(=O)C1)C#C,5.0476,67.3,-0.2674,0.0064,0.2738,0.110892,31.24,-457.766642,-457.758305,-457.757361,-457.799604,9
65859,OC1(COC(=O)C1)C#N,2.168,62.33,-0.288,-0.0117,0.2763,0.100449,29.244,-473.869958,-473.861968,-473.861024,-473.902745,9
65860,CC1(CC(=O)CN1)C=O,3.953,71.87,-0.2317,-0.0335,0.1982,0.146107,32.805,-439.115704,-439.106816,-439.105872,-439.149902,9
65861,CC1(CC(=O)CO1)C=O,2.8036,68.69,-0.2511,-0.0432,0.2079,0.133005,32.059,-458.996259,-458.987418,-458.986474,-459.030468,9
65862,CC1(CCC(=N)O1)C=O,2.4248,73.61,-0.2554,-0.0417,0.2137,0.146491,32.428,-439.125332,-439.116543,-439.115599,-439.159237,9
65863,CC1(CCC(=O)C1)C=O,2.1802,75.86,-0.245,-0.0299,0.2151,0.157407,33.454,-423.075537,-423.066474,-423.06553,-423.109898,9
65864,CC1(CCC(=O)N1)C=O,3.4341,72.96,-0.2457,-0.0371,0.2085,0.14666,32.896,-439.148699,-439.139752,-439.138808,-439.182898,9
65865,CC1(CCC(=O)O1)C=O,2.9658,68.52,-0.2664,-0.0461,0.2204,0.134236,31.512,-459.027584,-459.018911,-459.017967,-459.061499,9
65866,CC1(CNC(=O)C1)C=O,3.8015,72.39,-0.2455,-0.0342,0.2113,0.147246,32.469,-439.146514,-439.137695,-439.136751,-439.180434,9
65867,CC1(CNC(=O)N1)C=O,2.9538,69.1,-0.2506,-0.0385,0.2121,0.135962,32.078,-455.204587,-455.195844,-455.1949,-455.238388,9
65868,CC1(CNC(=O)O1)C=O,3.6404,65.12,-0.2676,-0.0463,0.2213,0.123384,30.833,-475.086696,-475.078165,-475.07722,-475.120307,9
65869,CC1(COC(=N)C1)C=O,3.6159,73.42,-0.2612,-0.0373,0.2239,0.146836,32.165,-439.119412,-439.110645,-439.1097,-439.153334,9
65870,CC1(COC(=N)N1)C=O,3.6151,70.85,-0.2336,-0.0384,0.1952,0.134893,32.412,-455.17466,-455.165662,-455.164718,-455.209044,9
65871,CC1(COC(=N)O1)C=O,3.1413,66.55,-0.2589,-0.051,0.2078,0.122832,30.614,-475.053503,-475.045002,-475.044058,-475.087201,9
65872,CC1(COC(=O)C1)C=O,3.5798,68.63,-0.267,-0.0434,0.2235,0.134796,31.21,-459.020979,-459.012353,-459.011408,-459.054879,9
65873,CC1(COC(=O)N1)C=O,4.8397,65.43,-0.2601,-0.0489,0.2112,0.123346,30.877,-475.082292,-475.073743,-475.072799,-475.115985,9
65874,CC1(COC(=O)O1)C=O,4.2386,61.53,-0.2789,-0.0573,0.2216,0.110947,29.431,-494.961127,-494.95282,-494.951876,-494.994749,9
65875,CC1(OCC(=N)O1)C=O,0.8937,67.45,-0.257,-0.0471,0.2098,0.121965,31.141,-475.045916,-475.037186,-475.036241,-475.08003,9
65876,CC1(OCC(=O)O1)C=O,2.0396,62.59,-0.265,-0.0527,0.2122,0.109604,30.222,-494.947007,-494.938368,-494.937424,-494.98133,9
65877,OC1(CCC(=O)C1)C=O,1.6096,68.67,-0.2499,-0.0477,0.2021,0.134058,31.888,-459.005173,-458.996658,-458.995714,-459.038733,9
65878,OC1(CNC(=O)C1)C=O,2.4637,65.82,-0.2524,-0.0497,0.2027,0.123866,30.906,-475.075561,-475.067252,-475.066308,-475.108764,9
65879,OC1(COC(=N)C1)C=O,1.426,66.96,-0.2722,-0.053,0.2192,0.123549,30.565,-475.048312,-475.040083,-475.039139,-475.081477,9
65880,OC1(COC(=O)C1)C=O,2.0076,61.78,-0.2759,-0.0593,0.2166,0.111332,29.633,-494.949891,-494.941806,-494.940862,-494.983028,9
65881,CC1(CCC1)C#CC#C,1.3621,99.91,-0.2363,-0.01,0.2263,0.157423,35.701,-348.697924,-348.688456,-348.687512,-348.732238,9
65882,CC1(CCC1)C#CC#N,5.6201,92.25,-0.2755,-0.0363,0.2392,0.147443,33.269,-364.799214,-364.790161,-364.789217,-364.833406,9
65883,CC1(CCO1)C#CC#C,1.8526,91.71,-0.2449,-0.0236,0.2212,0.133264,34.028,-384.619415,-384.610081,-384.609137,-384.654086,9
65884,CC1(CCO1)C#CC#N,5.3023,84.04,-0.2738,-0.0502,0.2237,0.123157,31.723,-400.71917,-400.710233,-400.709288,-400.753648,9
65885,CC1(COC1)C#CC#C,1.1925,91.65,-0.2465,-0.0198,0.2267,0.133532,33.856,-384.615018,-384.605712,-384.604768,-384.649584,9
65886,CC1(COC1)C#CC#N,4.1119,84.22,-0.2724,-0.0469,0.2255,0.123463,31.494,-400.714935,-400.706029,-400.705085,-400.749378,9
65887,C1C(CO1)(C#CC#N)N,3.2102,81.22,-0.2684,-0.05,0.2184,0.112442,31.054,-416.757708,-416.748862,-416.747918,-416.792255,9
65888,C#CC#CC1(CCC1)O,0.9673,91.58,-0.2433,-0.0241,0.2192,0.133737,34.397,-384.62277,-384.613583,-384.612639,-384.656915,9
65889,C1CC(C1)(C#CC#N)O,4.2838,84.06,-0.279,-0.0503,0.2287,0.123587,32.092,-400.722513,-400.713726,-400.712782,-400.756514,9
65890,C#CC#CC1(COC1)O,2.146,84.26,-0.2537,-0.0331,0.2206,0.10972,32.621,-420.5377,-420.528611,-420.527667,-420.572317,9
65891,C1C(CO1)(C#CC#N)O,3.12,76.9,-0.2735,-0.06,0.2136,0.099482,30.374,-436.636063,-436.627355,-436.626411,-436.670583,9
65892,CC1(CCC1)C#CC=O,3.9577,89.11,-0.2606,-0.0575,0.203,0.157365,34.322,-385.863968,-385.854207,-385.853263,-385.902135,9
65893,CC1(CCO1)C#CC=O,3.2414,81.25,-0.2649,-0.0633,0.2016,0.133194,32.766,-421.785491,-421.775934,-421.77499,-421.82151,9
65894,CC1(COC1)C#CC=O,2.7549,81.14,-0.2646,-0.065,0.1997,0.13349,32.525,-421.780443,-421.770895,-421.769951,-421.817061,9
65895,C1CC(C1)(C#CC=O)O,2.6785,81.33,-0.2688,-0.0644,0.2044,0.133602,33.187,-421.788824,-421.779416,-421.778472,-421.824201,9
65896,C1C(CO1)(C#CC=O)O,3.1425,74.03,-0.2653,-0.0743,0.191,0.10956,31.444,-457.702613,-457.693273,-457.692329,-457.738679,9
65897,CC1(CCC1)C(=O)C#C,2.8216,82.3,-0.2566,-0.0548,0.2018,0.156769,35.034,-385.863047,-385.853519,-385.852575,-385.89787,9
65898,CC1(CCC1)C(=O)C#N,3.8576,77.07,-0.2858,-0.0819,0.2039,0.14622,33.241,-401.964361,-401.955126,-401.954182,-401.999011,9
65899,CC1(CCN1)C(=O)C#N,4.7099,73.79,-0.2475,-0.0793,0.1682,0.134748,32.667,-418.005288,-417.996108,-417.995164,-418.03988,9
65900,CC1(CCO1)C(=O)C#C,1.733,75.3,-0.2454,-0.0616,0.1838,0.132687,33.474,-421.786065,-421.776704,-421.77576,-421.821018,9
65901,CC1(CCO1)C(=O)C#N,4.4244,70.11,-0.2694,-0.0894,0.18,0.122113,31.703,-437.886047,-437.876986,-437.876042,-437.920765,9
65902,CC1(COC1)C(=O)C#C,3.337,74.85,-0.2538,-0.0659,0.1879,0.132969,33.149,-421.779721,-421.770353,-421.769409,-421.81498,9
65903,CC1(COC1)C(=O)C#N,2.995,69.79,-0.2702,-0.0936,0.1765,0.122326,31.415,-437.87936,-437.870279,-437.869335,-437.914392,9
65904,C#CC(=O)C1(CCC1)O,2.5453,75.6,-0.2525,-0.0673,0.1852,0.133043,33.872,-421.790044,-421.780884,-421.77994,-421.824283,9
65905,C1CC(C1)(C(=O)C#N)O,3.2162,70.04,-0.2772,-0.0922,0.1849,0.122304,32.213,-437.889885,-437.880926,-437.879982,-437.924156,9
65906,C1C(CN1)(C(=O)C#N)O,4.4974,67.02,-0.2546,-0.0953,0.1593,0.111315,31.126,-453.924424,-453.915649,-453.914704,-453.959099,9
65907,C#CC(=O)C1(COC1)O,3.9344,68.6,-0.2565,-0.0792,0.1772,0.109108,32.047,-457.704189,-457.695162,-457.694217,-457.738943,9
65908,C1C(CO1)(C(=O)C#N)O,1.6565,63.21,-0.2753,-0.1055,0.1698,0.09835,30.381,-473.802347,-473.79353,-473.79258600000003,-473.837244,9
65909,CC1(CCC1)C(=O)C=O,1.2775,76.06,-0.2452,-0.0927,0.1525,0.156923,33.986,-423.037742,-423.028343,-423.027399,-423.072269,9
65910,CC1(CCO1)C(=O)C=O,2.0966,69.4,-0.2431,-0.0932,0.1499,0.132734,32.498,-458.959657,-458.950387,-458.949443,-458.994355,9
65911,CC1(COC1)C(=O)C=O,1.5328,68.72,-0.2565,-0.1042,0.1523,0.133023,32.177,-458.954713,-458.945427,-458.944483,-458.989807,9
65912,C1CC(C1)(C(=O)C=O)O,1.0525,69.03,-0.2467,-0.1065,0.1403,0.133541,32.384,-458.966212,-458.95735,-458.956405,-459.000275,9
65913,C1C(CO1)(C(=O)C=O)O,1.541,61.97,-0.2547,-0.1001,0.1546,0.108679,31.365,-494.876416,-494.867206,-494.866262,-494.911258,9
65914,CC1(CCC1)C2CCC2,0.0328,92.27,-0.2692,0.0766,0.3458,0.229721,36.703,-352.339839,-352.330474,-352.32953,-352.374003,9
65915,CC1(CCC1)C1CCO1,1.5469,84.97,-0.2411,0.0826,0.3237,0.206016,34.929,-388.26756,-388.258421,-388.257477,-388.301528,9
65916,CC1(CCC1)C2COC2,1.8783,84.4,-0.242,0.0735,0.3155,0.20589,34.864,-388.257907,-388.248682,-388.247738,-388.292407,9
65917,CC1(CCO1)C1CCC1,1.5333,84.98,-0.2402,0.0808,0.321,0.205875,35.038,-388.271245,-388.262085,-388.261141,-388.305305,9
65918,CC1(CCO1)C1CCO1,0.0967,77.82,-0.2347,0.0681,0.3028,0.182057,33.339,-424.191458,-424.182394,-424.18145,-424.226171,9
65919,CC1(CCO1)C1COC1,3.122,77.26,-0.2396,0.0676,0.3072,0.182101,33.223,-424.188027,-424.179049,-424.178104,-424.222191,9
65920,CC1(COC1)C2CCC2,1.8705,84.89,-0.2417,0.0738,0.3156,0.206151,34.785,-388.259129,-388.24994,-388.248996,-388.293558,9
65921,CC1(COC1)C1CCO1,3.1758,77.56,-0.24,0.0694,0.3094,0.182289,33.06,-424.185095,-424.176128,-424.175184,-424.219308,9
65922,CC1(COC1)C2COC2,0.374,77.14,-0.2473,0.0628,0.3101,0.182198,32.982,-424.176526,-424.167471,-424.166527,-424.211317,9
65923,C1CC(C1)C2(CCC2)O,1.4131,85.41,-0.2516,0.0679,0.3196,0.206114,35.539,-388.272368,-388.263292,-388.262348,-388.306124,9
65924,OC1(CCC1)C1CCO1,1.2161,77.46,-0.2437,0.0714,0.3151,0.182182,33.903,-424.19475,-424.185842,-424.184897,-424.228484,9
65925,C1CC(C1)(C2COC2)O,3.3749,77.67,-0.2348,0.061,0.2958,0.182547,33.612,-424.18949,-424.180641,-424.179697,-424.223338,9
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65927,OC1(COC1)C1CCO1,2.0536,70.42,-0.25,0.062,0.312,0.158355,32.039,-460.11104,-460.102249,-460.101305,-460.145268,9
65928,C1C(CO1)C2(COC2)O,1.846,70.6,-0.2424,0.0507,0.2931,0.15862,31.796,-460.106286,-460.097586,-460.096641,-460.140397,9
65929,CC1(CCC11CC1)C#C,0.6036,88.51,-0.252,0.0496,0.3016,0.180814,36.362,-349.901801,-349.892536,-349.891592,-349.93527,9
65930,CC1(CCC11CC1)C#N,4.017,82.99,-0.2833,0.0309,0.3142,0.170605,34.239,-366.010966,-366.002025,-366.001081,-366.044399,9
65931,CC1(CCC11CN1)C#C,1.5047,84.94,-0.2394,0.0398,0.2792,0.169584,35.42,-365.944909,-365.935783,-365.934839,-365.978331,9
65932,CC1(CCC11CN1)C#N,3.9219,79.48,-0.2543,0.0205,0.2748,0.15939,33.303,-382.052562,-382.043776,-382.042832,-382.085913,9
65933,CC1(CCC11CO1)C#C,2.0661,81.22,-0.2511,0.0494,0.3005,0.156753,34.732,-385.825733,-385.816678,-385.815734,-385.859186,9
65934,CC1(CCC11CO1)C#N,5.2515,75.9,-0.2766,0.03,0.3066,0.146514,32.629,-401.933707,-401.924998,-401.924054,-401.967025,9
65935,CC1(CNC11CC1)C#N,3.0273,79.49,-0.2307,0.0263,0.257,0.159164,33.59,-382.049215,-382.040392,-382.039447,-382.082494,9
65936,CC1(COC11CC1)C#C,1.2799,81.13,-0.2322,0.0411,0.2733,0.156546,34.873,-385.822253,-385.813145,-385.8122,-385.855861,9
65937,CC1(COC11CC1)C#N,2.9903,75.9,-0.2485,0.0209,0.2694,0.146335,32.759,-401.929521,-401.920758,-401.919814,-401.963006,9
65938,CC1(NCC11CC1)C#N,3.1218,79.81,-0.246,0.0206,0.2666,0.159064,33.641,-382.049979,-382.041123,-382.040179,-382.083281,9
65939,CC1(NCC11CN1)C#N,3.0825,76.33,-0.2533,0.0104,0.2637,0.147806,32.728,-398.09106,-398.082355,-398.081411,-398.124313,9
65940,CC1(NCC11CO1)C#C,0.7808,78.01,-0.2368,0.0344,0.2712,0.145396,33.995,-401.865574,-401.856628,-401.855684,-401.898934,9
65941,CC1(NCC11CO1)C#N,4.1161,72.77,-0.2596,0.0144,0.274,0.135088,31.963,-417.972277,-417.963681,-417.962737,-418.005418,9
65942,CC1(OCC11CC1)C#C,1.8219,81.23,-0.2498,0.0262,0.2761,0.15651,34.83,-385.822656,-385.813529,-385.812585,-385.856256,9
65943,CC1(OCC11CC1)C#N,4.341,75.88,-0.2723,0.007,0.2793,0.146268,32.773,-401.929393,-401.920621,-401.919677,-401.962795,9
65944,CC1(OCC11CN1)C#C,1.9748,77.74,-0.251,0.0174,0.2685,0.145347,33.848,-401.864897,-401.855947,-401.855002,-401.898385,9
65945,CC1(OCC11CN1)C#N,4.1747,72.45,-0.2677,-0.0025,0.2652,0.134993,31.856,-417.970229,-417.961611,-417.960667,-418.003548,9
65946,CC1(OCC11CO1)C#C,1.8403,74.27,-0.2599,0.0215,0.2815,0.13252,33.151,-421.745155,-421.736277,-421.735333,-421.778638,9
65947,CC1(OCC11CO1)C#N,5.1312,69.02,-0.2851,0.0008,0.2859,0.12222,31.129,-437.850371,-437.841848,-437.840903,-437.883617,9
65948,NC1(CCC11CC1)C#N,2.9623,79.8,-0.2647,0.0267,0.2914,0.159727,33.79,-382.054987,-382.046187,-382.045242,-382.08818,9
65949,NC1(CCC11CN1)C#N,2.9877,76.3,-0.2551,0.0162,0.2713,0.148486,32.867,-398.095992,-398.087343,-398.086398,-398.129132,9
65950,NC1(CCC11CO1)C#N,4.224,72.58,-0.2665,0.0192,0.2857,0.135648,32.175,-417.977471,-417.96886,-417.967916,-418.010674,9
65951,NC1(CNC11CC1)C#N,3.5237,76.05,-0.2329,0.0216,0.2545,0.148038,33.235,-398.091264,-398.082481,-398.081537,-398.124807,9
65952,NC1(COC11CC1)C#N,2.1699,72.78,-0.2484,0.0177,0.2661,0.135244,32.397,-417.971593,-417.962873,-417.961929,-418.005102,9
65953,OC1(CCC11CC1)C#C,1.0097,81.77,-0.2519,0.0311,0.283,0.156891,35.288,-385.827628,-385.81847,-385.817526,-385.861233,9
65954,OC1(CCC11CC1)C#N,3.0654,76.47,-0.2794,0.0118,0.2912,0.1467,33.144,-401.934406,-401.925665,-401.924721,-401.967753,9
65955,OC1(CCC11CN1)C#C,1.9596,78.15,-0.2429,0.0235,0.2664,0.145785,34.289,-401.870114,-401.861154,-401.86021,-401.903568,9
65956,OC1(CCC11CN1)C#N,3.3574,72.95,-0.2586,0.0038,0.2623,0.135454,32.226,-417.975603,-417.96703,-417.966086,-418.008823,9
65957,OC1(CCC11CO1)C#C,1.7643,74.51,-0.2519,0.0223,0.2742,0.132986,33.606,-421.751662,-421.742766,-421.741822,-421.785,9
65958,OC1(CCC11CO1)C#N,4.3261,69.31,-0.2776,0.0016,0.2792,0.12268,31.519,-437.856802,-437.848319,-437.847375,-437.889867,9
65959,OC1(CNC11CC1)C#N,1.6632,72.87,-0.2333,0.0061,0.2394,0.135183,32.511,-417.970367,-417.96167,-417.960726,-418.004008,9
65960,OC1(COC11CC1)C#C,2.1971,74.58,-0.2331,0.021,0.2541,0.132697,33.735,-421.745838,-421.736897,-421.735953,-421.779425,9
65961,OC1(COC11CC1)C#N,2.2062,69.52,-0.2509,0.0001,0.2511,0.122354,31.664,-437.850536,-437.84198,-437.841035,-437.883927,9
65962,CC1(CCC11CC1)C=O,2.7686,82.8,-0.2414,-0.0165,0.2249,0.180752,35.163,-387.08088,-387.071571,-387.070627,-387.115139,9
65963,CC1(CCC11CN1)C=O,2.4577,79.19,-0.2465,-0.026,0.2205,0.169591,34.238,-403.122719,-403.113564,-403.11262,-403.156926,9
65964,CC1(CCC11CO1)C=O,3.4174,75.6,-0.2486,-0.0249,0.2238,0.156805,33.498,-423.006245,-422.997227,-422.996283,-423.040137,9
65965,CC1(COC11CC1)C=O,1.397,75.65,-0.2372,-0.0288,0.2084,0.156659,33.626,-423.001306,-422.992204,-422.99126,-423.035478,9
65966,CC1(NCC11CN1)C=O,1.4082,76.01,-0.2351,-0.0372,0.1979,0.158024,33.609,-419.162383,-419.153303,-419.152359,-419.196821,9
65967,CC1(NCC11CO1)C=O,2.7628,72.76,-0.2379,-0.0341,0.2038,0.145293,32.883,-439.044883,-439.035943,-439.034999,-439.078721,9
65968,CC1(OCC11CC1)C=O,2.5298,75.44,-0.24,-0.0302,0.2098,0.156431,33.749,-423.003674,-422.994486,-422.993542,-423.037891,9
65969,CC1(OCC11CN1)C=O,2.0203,71.76,-0.2482,-0.0396,0.2086,0.145326,32.767,-439.045859,-439.036905,-439.03596,-439.079623,9
65970,CC1(OCC11CO1)C=O,3.2068,68.47,-0.2481,-0.0372,0.2109,0.132462,32.095,-458.925806,-458.916889,-458.915945,-458.95983,9
65971,OC1(CCC11CC1)C=O,2.2865,76.47,-0.2596,-0.0344,0.2252,0.15779,33.304,-423.013606,-423.004941,-423.003997,-423.046862,9
65972,OC1(CCC11CN1)C=O,1.3189,72.84,-0.2486,-0.0432,0.2053,0.146673,32.35,-439.055038,-439.046571,-439.045626,-439.088081,9
65973,OC1(CCC11CO1)C=O,2.5961,69.17,-0.2588,-0.0401,0.2187,0.133801,31.669,-458.938058,-458.929663,-458.928719,-458.971093,9
65974,OC1(COC11CC1)C=O,0.6606,69.28,-0.2414,-0.0461,0.1953,0.133642,31.769,-458.931597,-458.923154,-458.92221,-458.964769,9
65975,CC1(CCC1=O)C1CC1,2.5197,81.99,-0.2361,-0.0197,0.2164,0.181224,34.974,-387.090981,-387.081732,-387.080788,-387.125208,9
65976,CC1(CCC1=O)C1CO1,1.3839,75.54,-0.242,-0.0265,0.2154,0.157307,33.211,-423.011309,-423.002241,-423.001297,-423.046017,9
65977,CC1(CCC1=O)N1CC1,3.3745,79.49,-0.2349,-0.0196,0.2153,0.169265,34.103,-403.12199,-403.112968,-403.112024,-403.155809,9
65978,CC1(CNC1=O)C1CC1,3.3849,78.76,-0.2439,0.0367,0.2806,0.170804,34.123,-403.162318,-403.15322,-403.152276,-403.196112,9
65979,CC1(CNC1=O)C1CN1,3.0191,75.88,-0.2402,0.0318,0.2719,0.159717,33.112,-419.198568,-419.189581,-419.188637,-419.232839,9
65980,CC1(CNC1=O)C1CO1,2.2425,72.3,-0.2496,0.0287,0.2782,0.146991,32.304,-439.082553,-439.073712,-439.072768,-439.116492,9
65981,CC1(CNC1=O)N1CC1,2.5693,75.93,-0.2201,0.0292,0.2493,0.158923,33.251,-419.19681,-419.18789,-419.186946,-419.230347,9
65982,CC1(COC1=N)C1CC1,2.3251,79.08,-0.2631,0.0287,0.2918,0.170884,33.562,-403.138371,-403.129517,-403.128573,-403.171873,9
65983,CC1(COC1=N)C1CN1,2.7135,75.57,-0.2418,0.019,0.2608,0.15989,32.479,-419.179453,-419.17079,-419.169845,-419.212746,9
65984,CC1(COC1=N)C1CO1,0.7813,72.49,-0.2675,0.0216,0.289,0.147045,31.773,-439.058181,-439.049558,-439.048614,-439.091896,9
65985,CC1(COC1=N)N1CC1,3.1079,76.75,-0.2414,0.0249,0.2663,0.158695,32.778,-419.167848,-419.159145,-419.158201,-419.201229,9
65986,CC1(COC1=O)C1CC1,3.8729,74.14,-0.269,0.0108,0.2797,0.158842,32.559,-423.042855,-423.034114,-423.03317,-423.076412,9
65987,CC1(COC1=O)C1CN1,3.3381,71.22,-0.256,0.0057,0.2616,0.147774,31.54,-439.078373,-439.069755,-439.068811,-439.112349,9
65988,CC1(COC1=O)C1CO1,4.0904,67.51,-0.2689,0.0056,0.2745,0.134764,30.833,-458.961506,-458.952962,-458.952018,-458.995172,9
65989,CC1(COC1=O)N1CC1,2.7391,71.38,-0.2385,0.0029,0.2413,0.146887,31.727,-439.077005,-439.068419,-439.067475,-439.110324,9
65990,CC1(NCC1=O)C1CC1,2.5168,79.58,-0.2344,-0.0206,0.2138,0.169961,34.268,-403.1288,-403.119678,-403.118734,-403.162947,9
65991,CC1(NCC1=O)C1CN1,2.7518,75.37,-0.2435,-0.027,0.2165,0.158593,33.368,-419.168267,-419.159376,-419.158432,-419.201815,9
65992,CC1(NCC1=O)C1CO1,2.4721,71.92,-0.2441,-0.0266,0.2175,0.145883,32.532,-439.053654,-439.044707,-439.043762,-439.087764,9
65993,CC1(OCC1=O)C1CC1,1.0062,75.07,-0.2536,-0.0315,0.2221,0.157001,33.471,-423.01298,-423.003942,-423.002997,-423.046897,9
65994,CC1(OCC1=O)C1CN1,2.233,71.97,-0.2473,-0.0357,0.2116,0.146122,32.335,-439.054462,-439.045641,-439.044697,-439.088173,9
65995,CC1(OCC1=O)C1CO1,2.2986,68.58,-0.254,-0.0311,0.2229,0.133216,31.617,-458.935862,-458.927146,-458.926201,-458.969468,9
65996,NC1(CNC1=O)C1CN1,5.0454,71.95,-0.2387,0.0208,0.2595,0.148698,32.718,-435.244166,-435.235384,-435.23444,-435.277726,9
65997,NC1(CNC1=O)C1CO1,3.2728,69.1,-0.2391,0.0215,0.2606,0.136102,31.884,-455.12734,-455.11874,-455.117796,-455.160799,9
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65999,NC1(COC1=N)C1CO1,1.787,69.37,-0.2505,0.0143,0.2648,0.136055,31.371,-455.102824,-455.094433,-455.093489,-455.136052,9
66000,NC1(COC1=O)C1CC1,4.5354,70.89,-0.2512,0.0047,0.2559,0.147676,32.302,-439.083506,-439.074856,-439.073912,-439.117015,9
66001,NC1(COC1=O)C1CN1,4.2869,67.56,-0.2514,-0.0036,0.2478,0.136609,31.243,-455.123594,-455.115123,-455.114178,-455.157003,9
66002,NC1(COC1=O)C1CO1,2.9256,64.49,-0.257,-0.004,0.253,0.124131,30.309,-475.006842,-474.998627,-474.997683,-475.039947,9
66003,OC1(CCC1=O)C1CC1,1.988,76.04,-0.2417,-0.0284,0.2134,0.157648,33.744,-423.017016,-423.008043,-423.007098,-423.05093,9
66004,OC1(CCC1=O)C1CN1,1.5146,72.43,-0.2404,-0.0367,0.2036,0.146712,32.612,-439.057692,-439.048938,-439.047994,-439.091386,9
66005,OC1(CCC1=O)C1CO1,1.6736,68.42,-0.2507,-0.0326,0.2181,0.133752,31.974,-458.937758,-458.929096,-458.928152,-458.971268,9
66006,OC1(CNC1=N)C1CO1,2.2517,69.96,-0.2402,0.0239,0.2641,0.135146,32.265,-455.101345,-455.092607,-455.091663,-455.13487,9
66007,OC1(CNC1=O)C1CC1,3.4235,71.78,-0.2436,0.0165,0.2601,0.146848,33.107,-439.084576,-439.07563,-439.074686,-439.118436,9
66008,OC1(CNC1=O)C1CN1,2.2543,68.98,-0.2423,0.0129,0.2553,0.136285,31.704,-455.127097,-455.118489,-455.117545,-455.160664,9
66009,OC1(CNC1=O)C1CO1,2.5638,65.04,-0.2523,0.0149,0.2672,0.123066,31.289,-475.005851,-474.997156,-474.996211,-475.039544,9
66010,OC1(COC1=N)C1CC1,1.8174,72.05,-0.2641,0.0174,0.2815,0.147151,32.432,-439.063507,-439.054864,-439.053919,-439.096929,9
66011,OC1(COC1=N)C1CN1,1.0631,69.24,-0.2504,0.0062,0.2566,0.136088,31.358,-455.103122,-455.09463,-455.093686,-455.136622,9
66012,OC1(COC1=N)C1CO1,1.6694,65.6,-0.2717,0.0066,0.2783,0.122882,30.887,-474.982313,-474.973757,-474.972813,-475.015923,9
66013,OC1(COC1=O)C1CC1,3.0255,67.36,-0.2675,-0.0091,0.2585,0.134999,31.453,-458.963892,-458.955385,-458.954441,-458.997308,9
66014,OC1(COC1=O)C1CN1,2.3407,64.81,-0.2536,-0.0172,0.2365,0.123791,30.513,-475.004837,-474.996319,-474.995375,-475.038619,9
66015,OC1(COC1=O)C1CO1,3.7139,60.87,-0.2752,-0.0159,0.2593,0.110857,29.843,-494.883883,-494.875485,-494.874541,-494.917428,9
66016,CC1(CCC1C#C)C#C,0.7156,88.33,-0.2487,0.0306,0.2792,0.156399,36.524,-348.681915,-348.672384,-348.671439,-348.715778,9
66017,CC1(CCC1C#C)C#N,3.9862,82.63,-0.2727,0.0133,0.286,0.146241,34.345,-364.789907,-364.780735,-364.779791,-364.823627,9
66018,CC1(CCC1C#N)C#C,3.9015,82.71,-0.2721,0.0118,0.2839,0.146238,34.342,-364.789699,-364.780546,-364.779602,-364.8234,9
66019,CC1(CCC1C#N)C#N,4.4273,77.1,-0.3176,-0.0063,0.3113,0.135991,32.256,-380.895665,-380.886852,-380.885908,-380.929231,9
66020,CC1(CNC1C#C)C#N,3.1362,79.21,-0.2544,0.0063,0.2607,0.134961,33.461,-380.826234,-380.817228,-380.816284,-380.859785,9
66021,CC1(CNC1C#N)C#C,4.3115,79.1,-0.2567,0.003,0.2596,0.1349,33.53,-380.8255,-380.816488,-380.815544,-380.859066,9
66022,CC1(CNC1C#N)C#N,3.9663,73.66,-0.2744,-0.0148,0.2596,0.124607,31.473,-396.930732,-396.92206,-396.921115,-396.96414,9
66023,CC1(COC1C#C)C#C,1.4985,80.93,-0.255,0.01,0.265,0.132405,34.684,-384.598157,-384.588828,-384.587884,-384.632194,9
66024,CC1(COC1C#C)C#N,2.9886,75.49,-0.2747,-0.0068,0.2678,0.122145,32.573,-400.704425,-400.695437,-400.694492,-400.738337,9
66025,CC1(COC1C#N)C#C,4.087,75.31,-0.2812,-0.012,0.2692,0.122084,32.637,-400.702673,-400.693675,-400.692731,-400.736693,9
66026,CC1(COC1C#N)C#N,2.7654,69.94,-0.3019,-0.0298,0.2721,0.111768,30.598,-416.806771,-416.798097,-416.797153,-416.840685,9
66027,CC1(NCC1C#C)C#N,2.7601,79.43,-0.2532,0.0057,0.2589,0.134732,33.659,-380.828303,-380.819207,-380.818263,-380.862039,9
66028,CC1(NCC1C#N)C#C,4.4536,79.39,-0.249,0.0052,0.2542,0.134805,33.581,-380.828505,-380.819438,-380.818494,-380.862237,9
66029,CC1(NCC1C#N)C#N,2.1458,73.9,-0.2716,-0.0134,0.2582,0.124433,31.586,-396.933639,-396.924907,-396.923963,-396.967176,9
66030,CC1(OCC1C#C)C#C,1.3375,81.01,-0.2549,0.0137,0.2686,0.132231,34.837,-384.602162,-384.592783,-384.591839,-384.636399,9
66031,CC1(OCC1C#C)C#N,4.0627,75.4,-0.2805,-0.0055,0.275,0.121846,32.807,-400.70763,-400.698555,-400.697611,-400.741913,9
66032,CC1(OCC1C#N)C#C,2.661,75.6,-0.2741,-0.005,0.2691,0.12194,32.723,-400.708272,-400.69925,-400.698306,-400.742421,9
66033,CC1(OCC1C#N)C#N,1.8963,70.08,-0.3005,-0.0247,0.2758,0.111496,30.769,-416.81164,-416.80292,-416.801976,-416.845705,9
66034,NC1(CCC1C#C)C#N,2.9768,79.49,-0.264,0.0105,0.2745,0.135469,33.814,-380.834746,-380.825769,-380.824824,-380.868197,9
66035,NC1(CCC1C#N)C#C,4.1659,79.46,-0.2591,0.0099,0.269,0.135501,33.776,-380.834942,-380.825966,-380.825022,-380.86843,9
66036,NC1(CCC1C#N)C#N,3.9995,73.97,-0.2836,-0.0083,0.2753,0.125183,31.741,-396.940448,-396.931827,-396.930883,-396.973749,9
66037,NC1(CNC1C#C)C#N,3.6713,75.81,-0.257,0.0031,0.2601,0.12393,33.04,-396.869557,-396.86066,-396.859715,-396.903066,9
66038,NC1(CNC1C#N)C#C,4.9053,75.82,-0.251,0.0017,0.2527,0.123845,33.157,-396.867524,-396.858566,-396.857622,-396.901088,9
66039,NC1(CNC1C#N)C#N,3.5216,70.5,-0.2681,-0.0163,0.2517,0.113411,31.197,-412.972455,-412.963822,-412.962877,-413.005866,9
66040,NC1(COC1C#C)C#N,2.2576,72.42,-0.2731,-0.0092,0.2639,0.111124,32.19,-416.746608,-416.737713,-416.736769,-416.780369,9
66041,NC1(COC1C#N)C#C,4.9809,72.17,-0.2683,-0.0127,0.2557,0.11109,32.215,-416.745439,-416.736524,-416.73558,-416.779301,9
66042,NC1(COC1C#N)C#N,2.7926,66.92,-0.2932,-0.0309,0.2623,0.100668,30.252,-432.849098,-432.840519,-432.839575,-432.882785,9
66043,OC1(CCC1C#C)C#C,1.7163,81.6,-0.2502,0.0219,0.2721,0.132518,35.362,-384.604184,-384.594847,-384.593903,-384.637957,9
66044,OC1(CCC1C#C)C#N,3.4312,76.11,-0.2688,0.003,0.2718,0.122295,33.204,-400.709872,-400.700938,-400.699994,-400.743417,9
66045,OC1(CCC1C#N)C#C,3.6261,75.78,-0.2773,0.0038,0.2811,0.122528,33.012,-400.715289,-400.706425,-400.705481,-400.748818,9
66046,OC1(CCC1C#N)C#N,5.1034,70.6,-0.3124,-0.0158,0.2966,0.111963,31.17,-416.815481,-416.806875,-416.805931,-416.848911,9
66047,OC1(CNC1C#C)C#C,2.4024,78.08,-0.2351,0.0159,0.2511,0.121044,34.59,-400.638792,-400.629498,-400.628554,-400.672655,9
66048,OC1(CNC1C#C)C#N,2.4698,72.74,-0.2534,-0.0032,0.2502,0.110732,32.484,-416.743725,-416.734843,-416.733899,-416.777312,9
66049,OC1(CNC1C#N)C#C,4.5866,72.15,-0.2565,-0.0036,0.2528,0.110965,32.358,-416.748375,-416.739558,-416.738613,-416.78193,9
66050,OC1(CNC1C#N)C#N,4.6334,67.16,-0.2736,-0.0233,0.2503,0.100311,30.548,-432.848139,-432.839562,-432.838618,-432.881621,9
66051,OC1(COC1C#C)C#C,2.1081,73.93,-0.2601,0.0022,0.2623,0.108513,33.498,-420.521898,-420.51272,-420.511776,-420.555993,9
66052,OC1(COC1C#C)C#N,2.3694,69.06,-0.2761,-0.0169,0.2593,0.097953,31.556,-436.622749,-436.613843,-436.612898,-436.65724,9
66053,OC1(COC1C#N)C#C,4.5496,68.52,-0.2849,-0.0177,0.2672,0.098257,31.393,-436.626136,-436.617365,-436.616421,-436.660161,9
66054,OC1(COC1C#N)C#N,3.1591,63.47,-0.3061,-0.0384,0.2677,0.087508,29.656,-452.725187,-452.716601,-452.715657,-452.759193,9
66055,CC1(CCC1C#C)C=O,2.2278,82.63,-0.2475,-0.0274,0.2201,0.156323,35.285,-385.861027,-385.851435,-385.850491,-385.895658,9
66056,CC1(CCC1C#N)C=O,2.2409,76.94,-0.2652,-0.0423,0.2228,0.146118,33.156,-401.968127,-401.958902,-401.957958,-402.00265,9
66057,CC1(CNC1C#N)C=O,4.4664,73.22,-0.2599,-0.0464,0.2135,0.134736,32.384,-418.00426,-417.995138,-417.994194,-418.038657,9
66058,CC1(COC1C#C)C=O,3.132,74.89,-0.2593,-0.0358,0.2234,0.132319,33.461,-421.776439,-421.767055,-421.76611,-421.811232,9
66059,CC1(COC1C#N)C=O,4.3877,69.51,-0.2797,-0.0507,0.229,0.122067,31.427,-437.881369,-437.872391,-437.871447,-437.915668,9
66060,CC1(NCC1C#N)C=O,3.8881,73.92,-0.25,-0.0486,0.2014,0.13467,32.419,-418.008049,-417.99902,-417.998076,-418.042076,9
66061,CC1(OCC1C#C)C=O,1.7219,74.75,-0.2488,-0.0358,0.213,0.132227,33.708,-421.782518,-421.773137,-421.772193,-421.817091,9
66062,CC1(OCC1C#N)C=O,2.5108,69.6,-0.2653,-0.0511,0.2143,0.121897,31.636,-437.888819,-437.879804,-437.87886,-437.923152,9
66063,OC1(CCC1C#C)C=O,2.257,76.33,-0.253,-0.0452,0.2077,0.132985,33.701,-421.789214,-421.78015,-421.779206,-421.823155,9
66064,OC1(CCC1C#N)C=O,5.0084,70.67,-0.2812,-0.0609,0.2203,0.122718,31.577,-437.895973,-437.887275,-437.886331,-437.929772,9
66065,OC1(CNC1C#C)C=O,2.7017,72.89,-0.2435,-0.0508,0.1927,0.121691,32.763,-437.823602,-437.814703,-437.813759,-437.857505,9
66066,OC1(CNC1C#N)C=O,5.5653,67.18,-0.2631,-0.0665,0.1965,0.111353,30.752,-453.929279,-453.920726,-453.919781,-453.963008,9
66067,OC1(COC1C#C)C=O,0.4,68.79,-0.2669,-0.054,0.2129,0.109327,31.634,-457.705107,-457.696416,-457.695472,-457.738813,9
66068,OC1(COC1C#N)C=O,3.9748,63.22,-0.2916,-0.0708,0.2208,0.098913,29.664,-473.808676,-473.800327,-473.799382,-473.842186,9
66069,CC1(CCC1C=O)C#C,2.9031,82.84,-0.2456,-0.0322,0.2134,0.156447,35.273,-385.856275,-385.846769,-385.845825,-385.890906,9
66070,CC1(CCC1C=O)C#N,4.8772,76.71,-0.2635,-0.0381,0.2254,0.146167,33.095,-401.964834,-401.955719,-401.954774,-401.998925,9
66071,CC1(CCN1C=O)C#C,4.0417,79.89,-0.2449,0.0197,0.2646,0.145454,34.153,-401.927081,-401.917651,-401.916707,-401.961763,9
66072,CC1(CCN1C=O)C#N,4.7087,74.82,-0.2615,0.0021,0.2635,0.135084,32.159,-418.032193,-418.023077,-418.022133,-418.066831,9
66073,CC1(CNC1C=O)C#N,4.4024,73.05,-0.2537,-0.0461,0.2076,0.134631,32.437,-418.003106,-417.993988,-417.993044,-418.037586,9
66074,CC1(COC1C=O)C#C,3.3602,75.49,-0.2513,-0.0382,0.2131,0.132327,33.453,-421.773929,-421.764634,-421.76369,-421.808364,9
66075,CC1(COC1C=O)C#N,1.2054,69.99,-0.268,-0.0544,0.2136,0.122059,31.377,-437.879323,-437.870364,-437.86942,-437.913681,9
66076,CC1(NCC1C=O)C#N,2.9223,73.78,-0.2637,-0.0475,0.2162,0.134782,32.476,-418.00368,-417.994611,-417.993667,-418.037972,9
66077,CC1(OCC1C=O)C#C,1.9374,74.99,-0.2601,-0.0365,0.2237,0.131951,33.665,-421.77635,-421.766942,-421.765998,-421.811269,9
66078,CC1(OCC1C=O)C#N,3.8742,69.63,-0.2765,-0.0509,0.2256,0.12162,31.647,-437.88161,-437.872537,-437.871592,-437.916447,9
66079,OC1(CCC1C=O)C#C,3.908,75.67,-0.2444,-0.0246,0.2198,0.132389,34.275,-421.781995,-421.772527,-421.771583,-421.816615,9
66080,OC1(CCC1C=O)C#N,2.3322,70.21,-0.2621,-0.0374,0.2247,0.122122,32.014,-437.888999,-437.880026,-437.879082,-437.923258,9
66081,OC1(CNC1C=O)C#C,3.1851,71.24,-0.2397,-0.038,0.2017,0.121505,32.947,-437.82247,-437.813512,-437.812568,-437.856318,9
66082,OC1(CNC1C=O)C#N,4.2876,66.76,-0.2526,-0.0483,0.2043,0.110707,31.442,-453.92331,-453.91439,-453.913445,-453.957612,9
66083,OC1(COC1C=O)C#C,1.649,67.53,-0.2573,-0.0469,0.2104,0.108669,32.126,-457.701735,-457.692809,-457.691865,-457.735753,9
66084,OC1(COC1C=O)C#N,3.5728,63.16,-0.2657,-0.058,0.2077,0.097823,30.564,-473.801354,-473.792461,-473.791517,-473.835972,9
66085,CC1(CCC1C=O)C=O,2.4019,76.41,-0.2519,-0.034,0.2178,0.156172,34.05,-423.036567,-423.027005,-423.026061,-423.07168,9
66086,CC1(CCN1C=O)C=O,3.3236,74.97,-0.2482,-0.045,0.2032,0.145356,33.054,-439.10689,-439.097418,-439.096474,-439.142278,9
66087,CC1(COC1C=O)C=O,3.4575,69.58,-0.2523,-0.0441,0.2082,0.132233,32.223,-458.952425,-458.943105,-458.942161,-458.987518,9
66088,CC1(OCC1C=O)C=O,1.0382,69.43,-0.2539,-0.0432,0.2107,0.132283,32.407,-458.959677,-458.950353,-458.949409,-458.994753,9
66089,OC1(CCC1C=O)C=O,3.7391,70.46,-0.2525,-0.0546,0.1978,0.133279,32.302,-458.967428,-458.958506,-458.957561,-459.001666,9
66090,OC1(CNC1C=O)C=O,4.0811,66.96,-0.2427,-0.0604,0.1822,0.121674,31.656,-475.004752,-474.995841,-474.994897,-475.039289,9
66091,OC1(COC1C=O)C=O,2.7795,63.17,-0.256,-0.0665,0.1895,0.109038,30.675,-494.884469,-494.875686,-494.874742,-494.918965,9
66092,CC1(CCC2CC12)C#C,0.5402,87.13,-0.2541,0.0601,0.3142,0.182682,34.887,-349.928387,-349.919726,-349.918782,-349.961002,9
66093,CC1(CCC2CC12)C#N,3.9456,81.74,-0.285,0.0423,0.3273,0.172542,32.742,-366.0379,-366.029594,-366.02865,-366.070365,9
66094,CC1(CCC2CN12)C#C,1.6936,83.69,-0.2341,0.054,0.2881,0.17079,34.02,-365.964694,-365.956209,-365.955265,-365.997123,9
66095,CC1(CCC2CN12)C#N,4.7136,78.36,-0.2524,0.036,0.2884,0.160558,31.941,-382.07324,-382.065099,-382.064154,-382.105519,9
66096,CC1(CCC2NC12)C#C,1.2097,83.73,-0.238,0.0554,0.2934,0.171372,34.056,-365.972096,-365.963559,-365.962615,-366.00468,9
66097,CC1(CCC2NC12)C#N,3.4467,78.4,-0.2545,0.0373,0.2919,0.161164,31.938,-382.081332,-382.07315,-382.072206,-382.113755,9
66098,CC1(CCC2OC12)C#C,1.2922,79.77,-0.2549,0.0479,0.3028,0.158563,33.285,-385.856451,-385.847981,-385.847037,-385.889073,9
66099,CC1(CCC2OC12)C#N,2.4678,74.54,-0.2786,0.0285,0.3072,0.148318,31.195,-401.964568,-401.956447,-401.955502,-401.997037,9
66100,CC1(CCN2CC12)C#N,4.3358,78.18,-0.2472,0.0347,0.2818,0.160836,31.823,-382.071668,-382.063507,-382.062562,-382.104037,9
66101,CC1(COC2CC12)C#C,1.3885,80.01,-0.2325,0.0534,0.2859,0.158448,33.411,-385.841912,-385.833456,-385.832512,-385.874462,9
66102,CC1(COC2CC12)C#N,4.1014,74.71,-0.2506,0.0347,0.2853,0.148242,31.3,-401.950137,-401.942039,-401.941095,-401.982512,9
66103,CC1(NCC2CC12)C#N,3.1722,78.95,-0.245,0.0336,0.2786,0.160934,32.22,-382.079421,-382.071209,-382.070265,-382.111787,9
66104,CC1(NCC2NC12)C#N,2.8402,75.76,-0.2351,0.029,0.264,0.14926,31.584,-398.117591,-398.109427,-398.108483,-398.150015,9
66105,CC1(NCC2OC12)C#N,1.8224,71.82,-0.247,0.0205,0.2674,0.136387,30.851,-418.000511,-417.99241,-417.991466,-418.03297,9
66106,CC1(OCC2CC12)C#C,1.4668,80.4,-0.2542,0.0428,0.2969,0.158367,33.371,-385.851574,-385.843133,-385.842188,-385.884081,9
66107,CC1(OCC2CC12)C#N,3.9505,75.16,-0.2791,0.0244,0.3035,0.148059,31.346,-401.959287,-401.951173,-401.950229,-401.991659,9
66108,CC1(OCC2NC12)C#C,2.6809,77.22,-0.2435,0.0405,0.284,0.146934,32.543,-401.890771,-401.882448,-401.881504,-401.92327,9
66109,CC1(OCC2NC12)C#N,4.0204,72.03,-0.2623,0.022,0.2843,0.136574,30.546,-417.998201,-417.990201,-417.989257,-418.030563,9
66110,CC1(OCC2OC12)C#C,1.9477,73.27,-0.2609,0.0335,0.2944,0.134101,31.766,-421.774044,-421.765795,-421.764851,-421.806568,9
66111,CC1(OCC2OC12)C#N,2.5484,68.17,-0.2855,0.0139,0.2994,0.123729,29.782,-437.88022,-437.872295,-437.871351,-437.912594,9
66112,NC1(CCC2CC12)C#N,2.9104,78.65,-0.2646,0.0306,0.2952,0.161642,32.275,-382.081812,-382.073612,-382.072668,-382.114248,9
66113,NC1(CCC2NC12)C#N,4.1921,74.84,-0.2449,0.0257,0.2706,0.150293,31.426,-398.123201,-398.115179,-398.114235,-398.155506,9
66114,NC1(CCC2OC12)C#N,1.3937,71.36,-0.2697,0.019,0.2886,0.137331,30.773,-418.005811,-417.997799,-417.996855,-418.038161,9
66115,NC1(CCN2CC12)C#N,3.3589,75.06,-0.2467,0.021,0.2677,0.149845,31.393,-398.114937,-398.10686,-398.105916,-398.147318,9
66116,NC1(COC2CC12)C#N,3.1495,71.68,-0.251,0.0215,0.2725,0.137346,30.826,-417.993711,-417.985712,-417.984767,-418.02608,9
66117,OC1(CCC2CC12)C#C,1.2299,80.24,-0.2577,0.0342,0.2919,0.158974,33.702,-385.85288,-385.844421,-385.843476,-385.885446,9
66118,OC1(CCC2CC12)C#N,3.3457,74.96,-0.2876,0.015,0.3027,0.14869,31.602,-401.960203,-401.952126,-401.951182,-401.992576,9
66119,OC1(CCC2NC12)C#C,1.8278,76.69,-0.2378,0.0315,0.2693,0.147509,32.929,-401.894145,-401.885802,-401.884858,-401.926626,9
66120,OC1(CCC2NC12)C#N,2.7443,71.47,-0.2564,0.0126,0.269,0.137186,30.868,-418.001252,-417.993276,-417.992332,-418.03354,9
66121,OC1(CCC2OC12)C#C,2.8385,72.74,-0.2561,0.0227,0.2788,0.134672,32.168,-421.778127,-421.769848,-421.768904,-421.810643,9
66122,OC1(CCC2OC12)C#N,2.3921,67.6,-0.2809,0.003,0.2839,0.124379,30.097,-437.883972,-437.876079,-437.875135,-437.916256,9
66123,OC1(CCN2CC12)C#C,1.9075,76.67,-0.2341,0.0247,0.2588,0.147226,32.794,-401.886804,-401.878471,-401.877527,-401.919313,9
66124,OC1(CCN2CC12)C#N,3.5974,71.46,-0.2505,0.0043,0.2548,0.136834,30.749,-417.992679,-417.984714,-417.98377,-418.025013,9
66125,OC1(COC2CC12)C#C,2.0104,73.36,-0.235,0.0264,0.2614,0.134752,32.187,-421.766671,-421.75844,-421.757496,-421.799166,9
66126,OC1(COC2CC12)C#N,2.8641,68.13,-0.2554,0.0043,0.2597,0.124417,30.135,-437.871256,-437.863388,-437.862443,-437.903527,9
66127,CC1(CCC2CC12)C=O,2.7796,81.69,-0.2424,-0.0169,0.2255,0.182802,33.624,-387.107485,-387.098836,-387.097892,-387.140629,9
66128,CC1(CCC2CN12)C=O,2.5233,78.08,-0.2411,-0.0215,0.2196,0.171018,32.703,-403.147742,-403.139288,-403.138343,-403.180722,9
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66130,CC1(CCC2OC12)C=O,0.9178,74.31,-0.2531,-0.0307,0.2224,0.158599,32.011,-423.034572,-423.026122,-423.025178,-423.067779,9
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66228,CC1(COCC#N)CO1,5.2335,74.04,-0.2753,0.0056,0.2809,0.144776,33.842,-439.060759,-439.051012,-439.050068,-439.096682,9
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66234,CC1(CCCC1)C2CC2,0.1328,91.29,-0.2657,0.0785,0.3442,0.230709,36.751,-352.361832,-352.352505,-352.351561,-352.395987,9
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66289,CC1(CCCC1=O)C=O,2.6729,75.71,-0.2448,-0.0438,0.2009,0.157988,33.251,-423.077056,-423.068008,-423.067064,-423.111212,9
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66321,CC1(CCCC=C1)C#C,0.7034,90.24,-0.2407,0.0179,0.2586,0.182576,35.488,-349.944464,-349.9355,-349.934555,-349.977545,9
66322,CC1(CCCC=C1)C#N,4.1097,84.71,-0.2612,-0.0003,0.2609,0.172335,33.398,-366.053953,-366.045323,-366.044379,-366.086912,9
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66324,CC1(CCOC=N1)C#N,4.0614,73.03,-0.2709,-0.0026,0.2683,0.137095,30.733,-418.037716,-418.029533,-418.028589,-418.070388,9
66325,CC1(COCC=C1)C#C,1.5042,83.49,-0.2421,0.0104,0.2525,0.158352,33.985,-385.858976,-385.850192,-385.849248,-385.892003,9
66326,CC1(COCC=C1)C#N,4.7501,78.03,-0.2655,-0.0083,0.2571,0.148157,31.867,-401.967595,-401.959175,-401.958231,-402.000446,9
66327,CC1(NCCC=C1)C#N,3.3822,81.78,-0.2463,-0.0021,0.2442,0.160877,32.871,-382.092894,-382.084371,-382.083427,-382.125732,9
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66330,NC1(CCCC=C1)C#N,4.5575,81.45,-0.2523,-0.0061,0.2462,0.161352,32.965,-382.095509,-382.087008,-382.086064,-382.128348,9
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66335,OC1(CNCC=C1)C#N,3.2656,74.17,-0.2382,-0.013,0.2253,0.137026,31.805,-418.013064,-418.004695,-418.003751,-418.045909,9
66336,OC1(COCC=C1)C#C,1.5373,76.5,-0.2487,0.0026,0.2514,0.134465,32.945,-421.782832,-421.774173,-421.773229,-421.815875,9
66337,OC1(COCC=C1)C#N,4.1044,71.08,-0.2731,-0.0176,0.2556,0.124184,30.844,-437.888997,-437.880754,-437.879809,-437.921758,9
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66344,CC1(CCCCC1)C#C,0.5099,90.53,-0.2571,0.0603,0.3173,0.206497,36.887,-351.154768,-351.145597,-351.144652,-351.187795,9
66345,CC1(CCCCC1)C#N,3.8617,85.18,-0.3019,0.043,0.3449,0.196226,34.83,-367.264505,-367.255646,-367.254702,-367.297458,9
66346,CC1(CCCCN1)C#N,4.4219,81.87,-0.2352,0.0365,0.2717,0.184684,34.364,-383.300538,-383.291791,-383.290846,-383.33337,9
66347,CC1(CCCCO1)C#C,1.1711,83.77,-0.2512,0.0433,0.2946,0.182347,35.427,-387.074442,-387.065513,-387.064568,-387.107317,9
66348,CC1(CCCCO1)C#N,3.5065,78.57,-0.2717,0.0258,0.2975,0.17188,33.511,-403.182633,-403.173971,-403.173027,-403.21547,9
66349,CC1(CCCOC1)C#C,1.5158,83.81,-0.2429,0.0585,0.3014,0.18251,35.286,-387.070818,-387.061865,-387.060921,-387.103778,9
66350,CC1(CCCOC1)C#N,4.5292,78.55,-0.2631,0.0404,0.3035,0.172268,33.217,-403.179846,-403.171225,-403.170281,-403.21267,9
66351,CC1(CCOCC1)C#C,1.0936,83.61,-0.2432,0.0543,0.2975,0.18263,35.265,-387.071409,-387.062502,-387.061558,-387.104285,9
66352,CC1(CCOCC1)C#N,3.2456,78.38,-0.2597,0.0363,0.296,0.172371,33.199,-403.180279,-403.171699,-403.170755,-403.213048,9
66353,CC1(CCOCO1)C#C,1.6988,76.44,-0.2574,0.0357,0.2931,0.158703,33.628,-422.996874,-422.988259,-422.987315,-423.029564,9
66354,CC1(CCOCO1)C#N,2.7869,71.37,-0.2783,0.0176,0.2959,0.148248,31.699,-439.103889,-439.095561,-439.094617,-439.1365,9
66355,CC1(CNCCN1)C#N,3.7189,78.62,-0.2125,0.0327,0.2452,0.173395,33.744,-399.33791,-399.329244,-399.3283,-399.370714,9
66356,CC1(CNCCO1)C#N,2.6588,75.29,-0.2286,0.0217,0.2503,0.160625,32.876,-419.219444,-419.210875,-419.209931,-419.252237,9
66357,CC1(COCCN1)C#N,4.8658,75.37,-0.2339,0.0335,0.2673,0.160672,32.747,-419.214764,-419.20625,-419.205305,-419.247487,9
66358,CC1(COCCO1)C#C,0.2597,77.11,-0.2396,0.0397,0.2792,0.158308,33.836,-422.988613,-422.979897,-422.978953,-423.021413,9
66359,CC1(COCCO1)C#N,3.7507,72.0,-0.2587,0.0212,0.28,0.147866,31.91,-439.095822,-439.08739,-439.086445,-439.128543,9
66360,CC1(COCOC1)C#C,1.9928,76.61,-0.2502,0.0556,0.3058,0.158828,33.487,-422.99235,-422.983682,-422.982738,-423.025167,9
66361,CC1(COCOC1)C#N,5.0141,71.48,-0.2779,0.0366,0.3145,0.148568,31.43,-439.10036,-439.092025,-439.091081,-439.133041,9
66362,CC1(OCCCO1)C#C,1.5759,76.67,-0.2578,0.0402,0.298,0.158209,33.903,-422.998957,-422.990283,-422.989339,-423.031658,9
66363,CC1(OCCCO1)C#N,3.2143,71.65,-0.2831,0.023,0.3061,0.147729,32.028,-439.106012,-439.097605,-439.096661,-439.138654,9
66364,C1CCC(CC1)(C#N)N,2.7946,81.93,-0.2647,0.0333,0.298,0.185434,34.329,-383.309346,-383.300644,-383.2997,-383.342148,9
66365,NC1(CCCOC1)C#N,4.7216,75.04,-0.2509,0.0262,0.2771,0.1612,32.855,-419.221261,-419.212753,-419.211809,-419.253975,9
66366,C1COCCC1(C#N)N,2.2593,75.21,-0.2616,0.0264,0.288,0.161486,32.721,-419.224857,-419.21642,-419.215476,-419.257499,9
66367,C1C(COCO1)(C#N)N,4.0046,68.14,-0.2801,0.0231,0.3032,0.137714,30.981,-455.144021,-455.135821,-455.134876,-455.176566,9
66368,C#CC1(CCCCC1)O,1.2578,83.31,-0.2594,0.0365,0.2959,0.182703,35.764,-387.080669,-387.071704,-387.07076,-387.113606,9
66369,C1CCC(CC1)(C#N)O,3.3576,78.14,-0.2917,0.0184,0.3101,0.172417,33.7,-403.188304,-403.179698,-403.178754,-403.221082,9
66370,OC1(CCCNC1)C#N,2.4739,74.8,-0.231,0.0133,0.2443,0.16114,33.118,-419.225936,-419.217407,-419.216463,-419.258683,9
66371,OC1(CCCOC1)C#C,0.4265,76.69,-0.2427,0.031,0.2737,0.158792,34.141,-422.995967,-422.987219,-422.986274,-423.028845,9
66372,OC1(CCCOC1)C#N,3.4077,71.58,-0.2648,0.0117,0.2765,0.148488,32.074,-439.102498,-439.094129,-439.093185,-439.135162,9
66373,C#CC1(CCOCC1)O,1.713,76.48,-0.2519,0.0301,0.2821,0.158818,34.125,-422.996922,-422.988226,-422.987282,-423.029708,9
66374,C1COCCC1(C#N)O,2.4815,71.43,-0.2671,0.0114,0.2785,0.148487,32.081,-439.103638,-439.095299,-439.094355,-439.136255,9
66375,C#CC1(COCOC1)O,1.2199,69.62,-0.2495,0.0238,0.2733,0.135003,32.441,-458.916761,-458.90821,-458.907265,-458.949625,9
66376,C1C(COCO1)(C#N)O,3.8653,64.59,-0.2767,0.0038,0.2805,0.124703,30.359,-475.021897,-475.013776,-475.012832,-475.054439,9
66377,CC1(CCCCC1)C=O,2.8006,85.15,-0.2412,-0.0187,0.2224,0.206483,35.743,-388.329474,-388.32024,-388.319296,-388.36346,9
66378,CC1(CCCCO1)C=O,1.703,78.34,-0.2399,-0.0286,0.2113,0.182067,34.384,-424.254183,-424.245206,-424.244262,-424.287622,9
66379,CC1(CCCOC1)C=O,2.6434,78.23,-0.2474,-0.0212,0.2262,0.182425,34.108,-424.250984,-424.242053,-424.241109,-424.284309,9
66380,CC1(CCOCC1)C=O,1.4343,78.28,-0.2461,-0.0249,0.2212,0.182507,34.172,-424.245761,-424.236761,-424.235817,-424.279647,9
66381,CC1(CCOCO1)C=O,0.8694,71.14,-0.2494,-0.0361,0.2133,0.158544,32.536,-460.176461,-460.167835,-460.166891,-460.209636,9
66382,CC1(COCCN1)C=O,3.5402,75.18,-0.2224,-0.0247,0.1977,0.170833,33.659,-440.288326,-440.279451,-440.278506,-440.321702,9
66383,CC1(COCCO1)C=O,2.4682,71.66,-0.2393,-0.0318,0.2075,0.158027,32.819,-460.168376,-460.159607,-460.158663,-460.201697,9
66384,CC1(COCOC1)C=O,2.9119,71.12,-0.2448,-0.0245,0.2203,0.158736,32.432,-460.172174,-460.163387,-460.162443,-460.206004,9
66385,CC1(OCCCO1)C=O,1.9325,71.43,-0.2402,-0.0345,0.2056,0.158077,32.876,-460.176296,-460.167571,-460.166627,-460.209546,9
66386,C1CCC(CC1)(C=O)O,2.2472,78.88,-0.2653,-0.0347,0.2307,0.183274,34.011,-424.265395,-424.256716,-424.255772,-424.298469,9
66387,OC1(CCCOC1)C=O,2.4243,71.59,-0.2497,-0.0383,0.2114,0.15951100000000001,32.352,-460.179787,-460.171412,-460.170468,-460.212578,9
66388,C1COCCC1(C=O)O,1.2419,71.92,-0.2506,-0.0411,0.2095,0.159449,32.365,-460.181489,-460.173097,-460.172153,-460.214357,9
66389,C1C(COCO1)(C=O)O,2.9679,65.42,-0.2563,-0.0543,0.202,0.135533,30.625,-496.096786,-496.08865,-496.087706,-496.129535,9
66390,CC12C(C#C)N1CC2=O,1.8069,76.54,-0.2424,-0.0277,0.2147,0.121738,32.021,-400.68899,-400.680398,-400.679454,-400.722152,9
66391,CC12C(C#N)N1CC2=O,3.5801,71.2,-0.2652,-0.0457,0.2196,0.111329,30.013,-416.792607,-416.784363,-416.783419,-416.82558,9
66392,CC12C(CC1=O)C2C#C,2.9577,79.71,-0.2402,-0.0133,0.2268,0.133631,32.823,-384.653083,-384.644366,-384.643422,-384.686339,9
66393,CC12C(CC1=O)C2C#N,5.2359,74.33,-0.2579,-0.0301,0.2277,0.123324,30.743,-400.758962,-400.750599,-400.749655,-400.792058,9
66394,CC12C(NC1=O)C2C#C,3.3334,75.89,-0.2439,-0.0028,0.2411,0.122705,31.938,-400.711205,-400.702682,-400.701738,-400.744217,9
66395,CC12C(NC1=O)C2C#N,5.2871,70.64,-0.2641,-0.0204,0.2436,0.112362,29.893,-416.816513,-416.808353,-416.807409,-416.849337,9
66396,CC12C(OC1=N)C2C#C,2.3989,77.07,-0.2503,0.0067,0.257,0.122199,31.923,-400.686144,-400.677631,-400.676686,-400.719185,9
66397,CC12C(OC1=N)C2C#N,5.0539,71.74,-0.2798,-0.012,0.2678,0.111894,29.846,-416.791554,-416.783413,-416.782469,-416.824394,9
66398,CC12C(OC1=O)C2C#C,4.0046,71.98,-0.2615,-0.0099,0.2516,0.110189,30.873,-420.588914,-420.58055,-420.579605,-420.621913,9
66399,CC12C(OC1=O)C2C#N,6.2999,66.71,-0.2959,-0.0294,0.2665,0.099847,28.832,-436.692831,-436.684829,-436.683885,-436.725634,9
66400,NC12C(NC1=O)C2C#C,2.2673,72.08,-0.2303,-0.0053,0.225,0.112013,31.477,-416.755655,-416.747377,-416.746433,-416.788321,9
66401,NC12C(OC1=N)C2C#C,1.3953,73.34,-0.2462,0.0046,0.2508,0.111525,31.429,-416.730904,-416.722654,-416.72171,-416.763575,9
66402,NC12C(OC1=N)C2C#N,4.48,68.14,-0.2688,-0.014,0.2548,0.101155,29.381,-432.836367,-432.828471,-432.827526,-432.868864,9
66403,NC12C(OC1=O)C2C#C,3.1639,68.26,-0.251,-0.0121,0.2389,0.099474,30.425,-436.633401,-436.625305,-436.624361,-436.666005,9
66404,NC12C(OC1=O)C2C#N,5.6476,63.12,-0.2721,-0.0314,0.2407,0.089094,28.399,-452.737406,-452.729666,-452.728722,-452.769821,9
66405,OC12C(CC1=O)C2C#C,2.3425,72.47,-0.2363,-0.0202,0.2161,0.109795,31.762,-420.573132,-420.564664,-420.56372,-420.606137,9
66406,OC12C(CC1=O)C2C#N,4.5536,67.42,-0.2685,-0.0366,0.232,0.099787,29.419,-436.68064,-436.672661,-436.671717,-436.713365,9
66407,OC12C(NC1=N)C2C#C,2.0685,73.63,-0.2417,0.001,0.2427,0.111163,31.638,-416.728951,-416.72059,-416.719646,-416.761802,9
66408,OC12C(NC1=N)C2C#N,3.8409,68.5,-0.2619,-0.0158,0.2462,0.100686,29.642,-432.835156,-432.827068,-432.826124,-432.868028,9
66409,OC12C(NC1=O)C2C#C,2.8728,68.67,-0.2399,-0.0096,0.2303,0.098985,30.791,-436.630162,-436.621968,-436.621024,-436.662801,9
66410,OC12C(OC1=N)C2C#C,1.6616,69.87,-0.249,0.001,0.25,0.09844,30.789,-436.604731,-436.596536,-436.595591,-436.637414,9
66411,OC12C(OC1=N)C2C#N,3.6602,64.8,-0.2809,-0.0177,0.2632,0.088069,28.726,-452.709931,-452.702088,-452.701143,-452.742452,9
66412,OC12C(OC1=O)C2C#C,3.5883,64.8,-0.258,-0.0167,0.2413,0.086522,29.666,-456.506754,-456.498779,-456.497835,-456.539283,9
66413,OC12C(OC1=O)C2C#N,5.0978,59.8,-0.2892,-0.0361,0.2531,0.07612,27.639,-472.610326,-472.6027,-472.601756,-472.642675,9
66414,CC12C(C=O)N1CC2=O,3.445,71.49,-0.2488,-0.0604,0.1884,0.121869,30.839,-437.863952,-437.85543,-437.854486,-437.897187,9
66415,CC12C(CC1=O)C2C=O,3.399,75.2,-0.2511,-0.0368,0.2143,0.133815,31.688,-421.830149,-421.821461,-421.820517,-421.863799,9
66416,CC12C(CC1=O)N2C=O,1.9536,72.45,-0.2454,-0.0345,0.2109,0.122066,30.831,-437.877911,-437.869374,-437.868429,-437.91136,9
66417,CC12C(NC1=O)C2C=O,3.3878,71.15,-0.2486,-0.0388,0.2098,0.122838,30.868,-437.888045,-437.879553,-437.878609,-437.921429,9
66418,CC12C(OC1=N)C2C=O,3.1565,72.19,-0.2511,-0.035,0.2161,0.122348,30.844,-437.865424,-437.856936,-437.855992,-437.898842,9
66419,CC12C(OC1=O)C2C=O,4.0174,66.99,-0.2588,-0.0436,0.2152,0.11033,29.821,-457.767845,-457.759504,-457.75856,-457.801214,9
66420,OC12C(CC1=O)C2C=O,2.1769,68.46,-0.2534,-0.04,0.2134,0.109935,30.634,-457.749683,-457.741244,-457.7403,-457.783062,9
66421,OC12C(NC1=[NH2+])[C-]2C=O,2.8194,71.12,-0.2332,-0.0743,0.1589,0.109494,33.676,-453.90064,-453.891162,-453.890218,-453.935982,9
66422,CC12C3C1C1(C)C2C31C,0.1018,87.61,-0.2105,0.0896,0.3001,0.180168,35.12,-349.865669,-349.85668,-349.855736,-349.898514,9
66423,CC12C3C1C1(C)N2C31C,1.5932,83.53,-0.2036,0.0795,0.2831,0.168506,34.355,-365.917672,-365.908812,-365.907867,-365.950411,9
66424,CC12C3C1C1(O)C2C31C,1.2882,80.08,-0.2124,0.0759,0.2882,0.156717,33.837,-385.787391,-385.778791,-385.777847,-385.819843,9
66425,CC12C3C1C1(O)C2C31O,2.2719,72.54,-0.2084,0.0529,0.2613,0.133179,32.584,-421.705718,-421.697481,-421.696537,-421.737814,9
66426,CC12C3C4C3(O)C1C24C,1.4135,79.79,-0.2127,0.0782,0.2909,0.156637,33.893,-385.78694,-385.778349,-385.777405,-385.819365,9
66427,CC12C3C4C3(O)C1C24O,1.2643,72.39,-0.2174,0.0715,0.2889,0.133171,32.621,-421.708972,-421.700766,-421.699822,-421.741005,9
66428,CC12C3N1C1(C)C2C31C,1.826,83.56,-0.202,0.0789,0.2809,0.16871,34.177,-365.914724,-365.905894,-365.90495,-365.947449,9
66429,CC12C3N1C1(C)C2C31O,2.5141,76.06,-0.202,0.0661,0.2682,0.145147,32.923,-401.83528,-401.826814,-401.82587,-401.86766,9
66430,OC12C3C1C1(O)C2C31O,1.9395,65.08,-0.2126,0.0636,0.2763,0.108759,31.905,-457.625041,-457.616748,-457.615804,-457.657811,9
66431,CC12C3C1C1(C)C3C21C,0.296,87.03,-0.2071,0.0916,0.2987,0.180164,35.108,-349.865173,-349.856155,-349.855211,-349.898063,9
66432,CC12C3C1C1(C)C3C21O,1.4166,79.72,-0.2078,0.0683,0.2761,0.156767,33.763,-385.786598,-385.777942,-385.776998,-385.819176,9
66433,CC12C3C1C1(C)N3C21C,1.905,82.98,-0.2009,0.0787,0.2796,0.168686,34.198,-365.914228,-365.905372,-365.904428,-365.946976,9
66434,CC12C3C1C1(O)C3C21C,1.5932,79.39,-0.2081,0.0709,0.2789,0.156719,33.809,-385.786445,-385.77781,-385.776866,-385.818969,9
66435,CC12C3C1C1(O)C3C21O,1.7034,72.03,-0.2131,0.0579,0.271,0.133192,32.57,-421.706769,-421.698455,-421.697511,-421.738998,9
66436,CC12C3C4C(C)(N13)C24C,1.8685,83.01,-0.2015,0.0776,0.2791,0.168667,34.19,-365.914353,-365.905487,-365.904543,-365.947132,9
66437,CC12C3C4C(C)(N13)C24O,2.4092,75.87,-0.2014,0.0645,0.2658,0.145189,32.876,-401.835101,-401.826593,-401.825649,-401.867573,9
66438,CC12C3C4C(C14O)C23O,1.1406,72.13,-0.2158,0.0669,0.2827,0.133232,32.544,-421.70868,-421.700437,-421.699493,-421.740806,9
66439,CC12C3C4C1C2(C)C34O,1.5135,79.43,-0.2097,0.0725,0.2822,0.156702,33.838,-385.786412,-385.777776,-385.776832,-385.818926,9
66440,CC12C3C4C1C2(O)C34O,0.2479,72.13,-0.2126,0.0637,0.2762,0.133403,32.417,-421.707882,-421.69968,-421.698736,-421.739958,9
66441,CC12C3C4N1C2(C)C34O,2.7204,75.45,-0.2016,0.0653,0.2669,0.145135,32.949,-401.834398,-401.825906,-401.824962,-401.866804,9
66442,CC12C3N1C1C3(O)C21C,2.9345,75.33,-0.1992,0.0603,0.2596,0.145222,32.797,-401.831386,-401.822885,-401.821941,-401.863861,9
66443,CC12C3N1C1C3(O)C21O,1.9327,68.14,-0.2029,0.0508,0.2537,0.121753,31.474,-437.751315,-437.743167,-437.742223,-437.783478,9
66444,CC12C3N4C1C2(C)C34C,2.1153,82.91,-0.1992,0.0762,0.2754,0.16871,34.106,-365.911259,-365.902365,-365.901421,-365.944121,9
66445,CC12C3N4C1C2(O)C34C,1.1848,75.69,-0.2019,0.0638,0.2657,0.145384,32.696,-401.832069,-401.823596,-401.822652,-401.864519,9
66446,OC12C3C1C1(O)C3C21O,1.458,64.59,-0.2117,0.045,0.2567,0.109761,31.235,-457.62635,-457.618474,-457.61753,-457.658104,9
66447,CC12C3C1C1(C)C2CN31,1.647,82.11,-0.2095,0.0858,0.2952,0.171207,31.385,-365.932762,-365.925064,-365.92412,-365.964273,9
66448,CC12C3C1C1(C)C3CC21,0.2019,86.1,-0.2283,0.1,0.3284,0.18287,32.206,-349.897506,-349.889695,-349.888751,-349.929078,9
66449,CC12C3C1C1(C)C3CN21,1.3425,82.17,-0.213,0.0922,0.3053,0.171131,31.448,-365.935357,-365.927661,-365.926717,-365.966855,9
66450,CC12C3C1C1(C)C3OC21,1.7883,78.26,-0.2378,0.0858,0.3236,0.158926,30.705,-385.819404,-385.811806,-385.810861,-385.850926,9
66451,CC12C3C1C1(O)C3CC21,1.123,78.47,-0.2176,0.07,0.2876,0.159129,31.153,-385.820645,-385.813077,-385.812132,-385.852011,9
66452,CC12C3C1C1(O)C3OC21,0.5604,70.67,-0.2321,0.0688,0.3009,0.135381,29.473,-421.742691,-421.735447,-421.734503,-421.773863,9
66453,CC12C3C4C1CC2C34O,1.1805,78.43,-0.2325,0.0774,0.3099,0.159242,31.046,-385.818435,-385.810965,-385.810021,-385.849659,9
66454,CC12C3C4C1OC2C34O,0.9205,70.63,-0.2323,0.0767,0.309,0.135338,29.487,-421.739732,-421.732525,-421.731581,-421.770829,9
66455,CC12C3C4CC1C4(C)N23,1.643,81.88,-0.2214,0.0907,0.3122,0.171353,31.322,-365.948511,-365.940792,-365.939848,-365.980082,9
66456,CC12C3C4N1CC2C34O,1.0077,74.38,-0.2095,0.0703,0.2798,0.147575,30.21,-401.852687,-401.845337,-401.844393,-401.883837,9
66457,CC12C3C4OC1C4(C)N23,0.2703,74.22,-0.2392,0.0668,0.3061,0.14727,29.847,-401.867671,-401.860167,-401.859222,-401.89918,9
66458,CC12C3N1C1CC2C31C,1.8168,82.18,-0.2177,0.0885,0.3062,0.171131,31.409,-365.942248,-365.93452,-365.933576,-365.973803,9
66459,CC12C3N1C1CC2C31O,2.1782,74.67,-0.2112,0.0623,0.2735,0.147406,30.331,-401.864745,-401.857257,-401.856313,-401.896107,9
66460,OC12C3C1C1(O)C3CC21,2.322,70.95,-0.2272,0.0625,0.2897,0.13548,29.991,-421.741274,-421.734056,-421.733112,-421.772275,9
66461,OC12C3C1C1(O)C3NC21,1.885,67.18,-0.2228,0.0575,0.2803,0.124318,29.111,-437.777402,-437.770386,-437.769442,-437.808262,9
66462,OC12C3C1C1(O)C3OC21,0.8695,63.19,-0.2411,0.0624,0.3035,0.111728,28.274,-457.662711,-457.655853,-457.654909,-457.693463,9
66463,CC12C3C1C1(C)CC2C31,0.1387,85.97,-0.2307,0.0922,0.3229,0.182774,32.229,-349.896362,-349.888578,-349.887634,-349.927886,9
66464,CC12C3C1C1(C)CC2N31,1.8262,82.0,-0.2143,0.0849,0.2992,0.171203,31.377,-365.938016,-365.930326,-365.929382,-365.969516,9
66465,CC12C3C1C1(C)CN2C31,1.5911,81.96,-0.2126,0.0819,0.2944,0.171123,31.397,-365.93153,-365.923857,-365.922912,-365.963002,9
66466,CC12C3C1C1(C)OC2C31,1.5926,78.16,-0.2373,0.0883,0.3256,0.15869,30.833,-385.821951,-385.814361,-385.813416,-385.85343,9
66467,CC12C3C1C1(O)CC2C31,1.249,78.36,-0.2251,0.0771,0.3022,0.159333,30.968,-385.821361,-385.813929,-385.812985,-385.852556,9
66468,CC12C3C1C1(O)CN2C31,0.5245,74.48,-0.2154,0.0678,0.2832,0.147703,30.084,-401.856053,-401.848756,-401.847812,-401.88717,9
66469,CC12C3C4C1CC4(C)N23,1.5081,82.17,-0.2207,0.0828,0.3035,0.171028,31.455,-365.943635,-365.935946,-365.935002,-365.975113,9
66470,CC12C3N1C1C2CC31C,1.7944,81.66,-0.222,0.0799,0.3018,0.171276,31.315,-365.944042,-365.936348,-365.935404,-365.975565,9
66471,CC12C3N1C1C2CC31O,2.6469,74.16,-0.2225,0.0661,0.2887,0.147765,30.07,-401.867845,-401.86051,-401.859565,-401.89902,9
66472,CC12C3N1C1C2OC31C,0.3192,74.09,-0.2395,0.0672,0.3067,0.14712,29.905,-401.86732,-401.859844,-401.8589,-401.898759,9
66473,CC12CC3C1C1C2C31O,1.2995,78.33,-0.2287,0.0779,0.3065,0.159379,30.913,-385.81795,-385.810589,-385.809645,-385.849034,9
66474,CC12CC3N1C1C2C31O,0.7883,74.45,-0.2163,0.0703,0.2867,0.147836,30.0,-401.859237,-401.851991,-401.851047,-401.890272,9
66475,CC12OC3C1C1C2C31O,1.0449,70.47,-0.232,0.0761,0.3081,0.13512,29.599,-421.742337,-421.735147,-421.734202,-421.773381,9
66476,OC12C3C1C1(O)CC2C31,1.7467,70.8,-0.2304,0.0715,0.3019,0.135755,29.762,-421.742423,-421.735361,-421.734417,-421.773231,9
66477,CC12C3C1C1(C)CC3C21,0.285,86.16,-0.2265,0.0974,0.3239,0.182889,32.198,-349.897022,-349.889231,-349.888287,-349.928597,9
66478,CC12C3C1C1(C)CC3N21,1.5866,82.3,-0.2164,0.0952,0.3115,0.171246,31.411,-365.941366,-365.93367,-365.932725,-365.972894,9
66479,CC12C3C1C1(C)CN3C21,1.7731,82.07,-0.2113,0.0831,0.2944,0.171342,31.295,-365.929748,-365.922076,-365.921132,-365.961282,9
66480,CC12C3C1C1(C)OC3C21,1.8468,78.12,-0.2383,0.0899,0.3283,0.158763,30.811,-385.822313,-385.814743,-385.813799,-385.853792,9
66481,CC12C3C1C1(O)CC3C21,1.1813,78.71,-0.2217,0.0774,0.2991,0.159444,30.942,-385.82199,-385.814553,-385.813608,-385.85323,9
66482,CC12C3C1C1(O)CN3C21,0.7757,74.73,-0.2142,0.0682,0.2824,0.147892,29.997,-401.854143,-401.846841,-401.845897,-401.885324,9
66483,CC12C3C4CC(C)(C14)N23,1.5753,82.3,-0.219,0.0884,0.3075,0.17114,31.425,-365.944341,-365.936648,-365.935704,-365.975858,9
66484,CC12C3N1C1CC3(C)C21,1.8209,82.27,-0.2184,0.0828,0.3013,0.171195,31.372,-365.94187,-365.934176,-365.933232,-365.973403,9
66485,CC12C3N1C1CC3(O)C21,2.2798,74.85,-0.2166,0.0679,0.2845,0.147755,30.096,-401.865757,-401.858424,-401.85748,-401.896946,9
66486,CC12CC3C4C1C4(O)C23,1.1817,78.46,-0.2265,0.079,0.3056,0.159437,30.937,-385.818046,-385.810658,-385.809714,-385.849197,9
66487,CC12CN3C4C1C4(O)C23,0.4188,74.38,-0.215,0.0723,0.2873,0.147832,30.039,-401.850316,-401.84305,-401.842105,-401.881418,9
66488,CC12OC3C4C1C4(O)C23,1.6613,70.57,-0.2359,0.0712,0.3072,0.135211,29.587,-421.741687,-421.73451,-421.733566,-421.772744,9
66489,OC12C3C1C1(O)CC3C21,2.4799,71.02,-0.2233,0.074,0.2973,0.135948,29.683,-421.742545,-421.735504,-421.734559,-421.773376,9
66490,OC12C3C1C1(O)CN3C21,1.0679,67.05,-0.2183,0.0651,0.2834,0.124396,28.71,-437.774131,-437.767239,-437.766295,-437.804882,9
66491,CC12C3C1C1=CC2C3C1,1.3489,83.93,-0.188,-0.0703,0.1177,0.159997,29.151,-348.612144,-348.605353,-348.604408,-348.642645,9
66492,CC12C3C1C1=CC2N3C1,0.8411,80.08,-0.1926,-0.0872,0.1054,0.148111,28.766,-364.64323,-364.636346,-364.635402,-364.673865,9
66493,CC12C3C1C1=NC2C3O1,3.3233,73.34,-0.2362,-0.0184,0.2179,0.123315,28.945,-400.656523,-400.64899,-400.648045,-400.688433,9
66494,CC12C3C4OC(=NC14)N23,4.1588,67.33,-0.2177,-0.0692,0.1485,0.110718,27.146,-416.633424,-416.626837,-416.625892,-416.663833,9
66495,CC12C3N1C1CC3=CC21,1.3652,80.32,-0.2317,-0.0071,0.2246,0.147639,30.083,-364.735743,-364.728066,-364.727122,-364.767643,9
66496,OC12C3C1C1=CC2C3C1,0.6357,76.34,-0.1915,-0.0751,0.1164,0.136427,27.988,-384.533482,-384.527042,-384.526098,-384.563604,9
66497,OC12C3C1C1=CC2N3C1,1.6432,72.57,-0.1958,-0.093,0.1027,0.124445,27.646,-400.563576,-400.557012,-400.556068,-400.593874,9
66498,OC12C3C1C1=NC2C3O1,2.6592,63.28,-0.2087,-0.0709,0.1377,0.098599,27.174,-436.503053,-436.496631,-436.495687,-436.533187,9
66499,CC12C3C1C1=CC3C2C1,1.4394,83.85,-0.1882,-0.0696,0.1186,0.159999,29.12,-348.612179,-348.6054,-348.604456,-348.642662,9
66500,CC12C3C1C1=CC3N2C1,0.7006,80.17,-0.193,-0.0865,0.1065,0.14808,28.759,-364.645205,-364.638367,-364.637423,-364.675755,9
66501,CC12C3C1C1=NC3C2O1,3.3684,72.56,-0.2381,-0.0177,0.2203,0.123125,29.286,-400.649498,-400.642054,-400.64111,-400.680898,9
66502,CC12C3C4N=C(OC14)N23,4.3329,67.4,-0.2174,-0.0711,0.1463,0.110773,27.112,-416.632426,-416.625846,-416.624902,-416.662827,9
66503,CC12C3N1C1C=C3CC21,2.259,79.74,-0.202,-0.0833,0.1188,0.148324,28.232,-364.655532,-364.648866,-364.647921,-364.685972,9
66504,OC12C3C1C1=CC3C2C1,0.7913,76.23,-0.1917,-0.0743,0.1174,0.13624,28.073,-384.533327,-384.526791,-384.525847,-384.563606,9
66505,OC12C3C1C1=NC3C2O1,3.0811,63.12,-0.2069,-0.0703,0.1366,0.098595,27.154,-436.500513,-436.494081,-436.493137,-436.530668,9
66506,CC12C3C1C1=CCC2C31,1.4005,85.78,-0.1893,-0.0286,0.1607,0.15963,29.54,-348.636765,-348.629769,-348.628825,-348.667531,9
66507,CC12C3C1C1=CCN2C31,1.1962,82.22,-0.1956,-0.0388,0.1568,0.147611,29.106,-364.668457,-364.661455,-364.66051,-364.699235,9
66508,CC12C3C4C1CN=C4N23,3.8878,76.4,-0.2032,-0.0463,0.1569,0.136169,27.838,-380.734271,-380.727532,-380.726588,-380.764895,9
66509,CC12C3N1C1C2CC=C31,2.1577,81.12,-0.2032,-0.0445,0.1587,0.148101,28.525,-364.684252,-364.677374,-364.67643,-364.715002,9
66510,NC12C3C1C1=NCC2N31,4.199,79.85,-0.2012,-0.0295,0.1717,0.124802,28.818,-396.819581,-396.81202,-396.811076,-396.851949,9
66511,OC12C3C1C1=CCC2C31,1.1007,78.53,-0.1878,-0.0298,0.158,0.136164,28.289,-384.559846,-384.553247,-384.552303,-384.59018,9
66512,OC12C3C1C1=NCC2N31,2.7804,70.16,-0.2156,-0.0323,0.1833,0.113467,26.143,-416.672896,-416.666655,-416.665711,-416.70303,9
66513,CC12C3C1C1=CCC3C21,1.265,86.17,-0.1911,-0.0293,0.1618,0.159696,29.553,-348.637429,-348.630428,-348.629484,-348.668184,9
66514,CC12C3C1C1=CCN3C21,1.019,82.41,-0.1987,-0.0406,0.1581,0.147697,29.114,-364.667148,-364.660172,-364.659228,-364.697866,9
66515,CC12C3C4CN=C(C14)N23,4.0292,76.71,-0.2033,-0.0484,0.1549,0.136202,27.851,-380.733682,-380.726953,-380.726009,-380.764262,9
66516,CC12C3N1C1CC=C3C21,0.8832,82.44,-0.2062,-0.0448,0.1614,0.147811,28.954,-364.677975,-364.671004,-364.67006,-364.708718,9
66517,OC12C3C1C1=CCC3C21,0.3235,78.32,-0.1924,-0.0331,0.1593,0.136114,28.416,-384.557517,-384.550861,-384.549917,-384.5879,9
66518,OC12C3C1C1=CCN3C21,2.69,81.09,-0.2311,-0.052,0.1791,0.123145,30.457,-400.68443,-400.676492,-400.675548,-400.716809,9
66519,CC12C3C1C1C2C3C1=O,3.4226,75.63,-0.2201,-0.0048,0.2152,0.136495,28.064,-384.636271,-384.629308,-384.628364,-384.667431,9
66520,CC12C3C1C1N2C3C1=O,3.5692,72.27,-0.2351,-0.0242,0.2109,0.124703,27.264,-400.672474,-400.665609,-400.664664,-400.703566,9
66521,CC12C3C1N1C2C3C1=O,4.2017,71.51,-0.2389,-0.0106,0.2283,0.124805,27.158,-400.676631,-400.669804,-400.66886,-400.707698,9
66522,CC12C3C4C1C(N23)C4=O,3.5897,72.09,-0.2316,-0.021,0.2105,0.124604,27.308,-400.67647,-400.669603,-400.668659,-400.707562,9
66523,OC12C3C1C1C2C3C1=O,3.1643,68.18,-0.2227,-0.005,0.2177,0.113008,26.79,-420.557536,-420.551001,-420.550057,-420.588224,9
66524,OC12C3C1N1C2C3C1=O,3.2013,64.05,-0.2401,-0.0118,0.2284,0.101296,25.87,-436.597187,-436.590796,-436.589852,-436.627776,9
66525,CC12C3C1C1C3C21C#C,0.9071,84.33,-0.2117,0.0326,0.2443,0.133929,31.232,-347.418425,-347.410596,-347.409651,-347.450358,9
66526,CC12C3C1C1C3C21C#N,4.5305,78.1,-0.2412,0.0108,0.252,0.12386,28.946,-363.525631,-363.5182,-363.517256,-363.557394,9
66527,CC12C3C1N1C3C21C#C,2.2526,80.12,-0.2137,0.0159,0.2297,0.122379,30.17,-363.459101,-363.451422,-363.450478,-363.490962,9
66528,CC12C3C1N1C3C21C#N,5.0411,73.99,-0.2384,-0.007,0.2314,0.112138,28.02,-379.563524,-379.556213,-379.555269,-379.595221,9
66529,CC12C3C4C(N13)C24C#C,1.3263,80.4,-0.2107,0.0225,0.2332,0.122353,30.257,-363.463734,-363.456033,-363.455089,-363.495618,9
66530,CC12C3C4C(N13)C24C#N,3.3278,74.36,-0.2374,-0.0003,0.2371,0.112226,28.007,-379.569462,-379.562161,-379.561217,-379.601155,9
66531,NC12C3C1N1C3C21C#N,6.1166,70.56,-0.237,-0.0027,0.2343,0.100697,28.35,-395.606334,-395.598945,-395.598001,-395.638087,9
66532,OC12C3C1C1C3C21C#C,1.3458,77.16,-0.2146,0.0293,0.2439,0.110422,29.938,-383.339423,-383.332002,-383.331058,-383.370942,9
66533,OC12C3C1C1C3C21C#N,4.4037,71.03,-0.2438,0.0071,0.2509,0.10041,27.573,-399.44614,-399.439153,-399.438209,-399.477453,9
66534,OC12C3C1N1C3C21C#C,1.2413,72.98,-0.217,0.0119,0.2289,0.098915,28.814,-399.379165,-399.371921,-399.370977,-399.410582,9
66535,OC12C3C1N1C3C21C#N,4.3336,66.95,-0.2421,-0.0114,0.2307,0.088723,26.594,-415.483078,-415.476233,-415.475289,-415.514303,9
66536,CC12C3C1C1C3C21C=O,3.4391,78.07,-0.2319,-0.0219,0.21,0.133973,29.975,-384.596994,-384.589137,-384.588192,-384.629354,9
66537,CC12C3C1N1C3C21C=O,4.5565,73.92,-0.225,-0.0386,0.1864,0.12229,29.02,-400.634105,-400.626354,-400.62541,-400.666507,9
66538,CC12C3C4C(N13)C24C=O,2.5876,74.45,-0.2286,-0.0314,0.1972,0.122412,29.012,-400.641785,-400.634054,-400.63311,-400.67408,9
66539,OC12C3C1C1C3C21C=O,4.3561,70.88,-0.2221,-0.0216,0.2005,0.109793,29.102,-420.514744,-420.506823,-420.505879,-420.547987,9
66540,OC12C3C1N1C3C21C=O,4.5184,66.55,-0.225,-0.042,0.183,0.09879,27.705,-436.55356,-436.546213,-436.545269,-436.585563,9
66541,CC12C3C1C1C3C2C1=O,3.1743,74.98,-0.2221,-0.0069,0.2152,0.136421,28.077,-384.635117,-384.628188,-384.627244,-384.666264,9
66542,CC12C3C1C1C3N2C1=O,3.811,70.94,-0.2392,-0.0121,0.2271,0.124705,27.194,-400.678091,-400.671294,-400.67035,-400.709143,9
66543,CC12C3C1N1C3C(=O)C21,3.4247,71.44,-0.2372,-0.0271,0.2101,0.124753,27.192,-400.668396,-400.661576,-400.660632,-400.699482,9
66544,CC12C3C1N1C3C2C1=O,4.066,70.91,-0.2365,-0.0122,0.2243,0.124807,27.118,-400.675488,-400.668694,-400.667749,-400.706555,9
66545,CC12C3C4C(C1C4=O)N23,1.2544,70.76,-0.2419,-0.0209,0.221,0.124862,27.11,-400.680994,-400.674173,-400.673229,-400.712145,9
66546,CC12C3C4C(N13)C(=O)C24,3.2466,71.46,-0.2334,-0.0234,0.21,0.124559,27.314,-400.675132,-400.66829,-400.667346,-400.706238,9
66547,OC12C3C1C1C3C2C1=O,2.1255,67.56,-0.2258,-0.0112,0.2146,0.112845,26.831,-420.555913,-420.549374,-420.54843,-420.586652,9
66548,OC12C3C1N1C3C(=O)C21,2.6604,64.18,-0.2362,-0.0321,0.2041,0.1012,25.891,-436.588783,-436.582374,-436.581429,-436.619441,9
66549,OC12C3C1N1C3C2C1=O,2.7367,63.47,-0.2341,-0.0162,0.218,0.101242,25.847,-436.595391,-436.589007,-436.588063,-436.626022,9
66550,CC12C3C1C1C3C=CC21,0.375,81.96,-0.2294,0.0166,0.246,0.161481,28.526,-348.712016,-348.705358,-348.704414,-348.74252,9
66551,CC12C3C1N1C3C=CC21,1.9457,78.09,-0.211,0.006,0.217,0.149799,27.696,-364.746028,-364.739463,-364.738519,-364.776504,9
66552,CC12C3C4C(C=CC14)N23,1.5256,78.44,-0.2274,0.0024,0.2299,0.149703,27.763,-364.755812,-364.749242,-364.748298,-364.786275,9
66553,CC12C3C4C=CC1C4N23,1.7445,77.61,-0.2366,0.0052,0.2418,0.150031,27.551,-364.761335,-364.754797,-364.753853,-364.791802,9
66554,OC12C3C1C1C3C=CC21,1.1414,74.3,-0.2261,0.0117,0.2378,0.137994,27.27,-384.633015,-384.626737,-384.625793,-384.663126,9
66555,OC12C3C1N1C3C=CC21,2.4687,70.61,-0.2105,0.0008,0.2113,0.126306,26.411,-400.666579,-400.660405,-400.65946,-400.696645,9
66556,OC12C3C1N1C=NC2C31,1.0626,65.7,-0.2243,-0.0128,0.2114,0.114725,25.336,-416.724638,-416.718631,-416.717687,-416.754603,9
66557,CC12C3C1C1C3CC21C,0.2404,85.32,-0.2301,0.0903,0.3204,0.182758,32.237,-349.895984,-349.888186,-349.887242,-349.927513,9
66558,CC12C3C1C1C3CC21O,1.067,78.04,-0.2234,0.0758,0.2991,0.159402,30.951,-385.821583,-385.814126,-385.813182,-385.8528,9
66559,CC12C3C1C1C3OC21C,1.6383,77.52,-0.237,0.0882,0.3252,0.158707,30.824,-385.821587,-385.813999,-385.813055,-385.853053,9
66560,CC12C3C1N1C3CC21C,1.8487,81.4,-0.2141,0.0861,0.3002,0.171302,31.327,-365.937651,-365.929984,-365.929039,-365.969106,9
66561,CC12C3C1N1CC2(C)C31,1.8993,81.28,-0.2094,0.0763,0.2858,0.171283,31.282,-365.928637,-365.920977,-365.920033,-365.960101,9
66562,CC12C3C1N1CC2(O)C31,0.9557,74.14,-0.2119,0.0656,0.2776,0.147849,29.997,-401.853818,-401.846481,-401.845536,-401.885008,9
66563,CC12C3C4C(CC14C)N23,1.8006,81.47,-0.2196,0.0797,0.2993,0.171211,31.34,-365.940663,-365.933002,-365.932057,-365.972101,9
66564,CC12C3C4C(CC14O)N23,1.1772,74.07,-0.2232,0.0637,0.2869,0.147426,30.3,-401.863972,-401.856472,-401.855528,-401.895346,9
66565,CC12C3C4CC1(C)C4N23,1.8317,81.03,-0.2215,0.0833,0.3048,0.17136,31.275,-365.943653,-365.935973,-365.935029,-365.975147,9
66566,CC12C3C4CC1(O)C4N23,2.5332,73.88,-0.2211,0.066,0.2871,0.147826,30.054,-401.868238,-401.860866,-401.859922,-401.899463,9
66567,CC12C3C4OC1(C)C4N23,0.6231,73.46,-0.2393,0.0683,0.3076,0.147131,29.899,-401.867053,-401.859577,-401.858633,-401.898486,9
66568,CC12CC3C4C(C13)C24O,1.163,77.92,-0.2329,0.0717,0.3046,0.159232,31.025,-385.817374,-385.809913,-385.808969,-385.848574,9
66569,CC12CC3C4C(N13)C24O,2.4169,74.14,-0.2133,0.0666,0.2799,0.147671,30.13,-401.858593,-401.851241,-401.850297,-401.889762,9
66570,CC12CN3C4C(C13)C24O,1.3402,73.82,-0.2099,0.0649,0.2748,0.147637,30.119,-401.849036,-401.841677,-401.840733,-401.880228,9
66571,CC12OC3C4C(C13)C24O,0.5986,70.15,-0.2315,0.071,0.3025,0.135175,29.573,-421.742398,-421.735178,-421.734234,-421.773493,9
66572,OC12C3C1C1C3CC21O,1.8972,70.51,-0.2225,0.0662,0.2886,0.135959,29.656,-421.743231,-421.73615,-421.735206,-421.774076,9
66573,OC12C3C1N1CC2(O)C31,2.1165,66.65,-0.2127,0.0567,0.2694,0.124412,28.679,-437.774728,-437.767793,-437.766849,-437.805505,9
66574,CC12C3C1C1C3CC=C21,1.1481,85.63,-0.1912,-0.0298,0.1614,0.159792,29.487,-348.637208,-348.630265,-348.62932,-348.6679,9
66575,CC12C3C1N1CC=C2C31,1.1957,82.05,-0.1987,-0.041,0.1577,0.147752,29.001,-364.666867,-364.659935,-364.658991,-364.697555,9
66576,CC12C3C4C(CC=C14)N23,0.6165,81.94,-0.206,-0.0446,0.1614,0.147864,28.901,-364.677553,-364.67062,-364.669676,-364.708266,9
66577,CC12C3C4CC=C1C4N23,1.9497,81.11,-0.2052,-0.0452,0.16,0.148257,28.476,-364.684996,-364.678158,-364.677214,-364.715686,9
66578,OC12C3C1C1C3CC=C21,1.6326,78.46,-0.1959,-0.0348,0.1611,0.136216,28.219,-384.559851,-384.553284,-384.55234,-384.59017,9
66579,OC12C3C1N1C3CN=C21,2.8368,69.98,-0.2248,-0.0433,0.1815,0.113524,26.049,-416.67022,-416.664011,-416.663067,-416.700336,9
66580,OC12C3C1N1CC=C2C31,1.3908,75.26,-0.1976,-0.0438,0.1538,0.124192,27.783,-400.589718,-400.583137,-400.582193,-400.620059,9
66581,CC12C3C1C1C3CCC21,0.1424,84.41,-0.2297,0.0951,0.3248,0.185254,30.077,-349.927007,-349.919853,-349.918909,-349.958117,9
66582,CC12C3C1C1C3COC21,1.5435,77.28,-0.2309,0.1018,0.3328,0.16141,28.441,-385.849386,-385.842532,-385.841588,-385.880252,9
66583,CC12C3C1C1C3OCC21,1.715,77.08,-0.2331,0.0959,0.3291,0.161408,28.427,-385.849224,-385.842397,-385.841453,-385.880052,9
66584,CC12C3C1N1C3CCC21,1.7947,80.57,-0.215,0.0871,0.302,0.173644,29.245,-365.962271,-365.955204,-365.95426,-365.993375,9
66585,CC12C3C4C(CCC14)N23,1.5925,80.71,-0.2251,0.0908,0.3159,0.17356,29.247,-365.97105,-365.964011,-365.963067,-366.002081,9
66586,CC12C3C4C(COC14)N23,1.4455,73.6,-0.2332,0.0857,0.3189,0.149653,27.602,-401.892138,-401.885401,-401.884457,-401.92293,9
66587,CC12C3C4CCC1C4N23,1.9053,80.26,-0.2342,0.0802,0.3144,0.173867,29.102,-365.977081,-365.970036,-365.969091,-366.008183,9
66588,CC12C3C4COC1C4N23,1.105,73.27,-0.2457,0.0775,0.3233,0.14991,27.498,-401.897441,-401.890697,-401.889752,-401.928283,9
66589,CC12C3C4OCC1C4N23,1.3995,73.08,-0.2477,0.0754,0.323,0.149926,27.47,-401.897358,-401.890649,-401.889705,-401.928148,9
66590,OC12C3C1C1C3CCC21,1.3003,76.74,-0.2316,0.0717,0.3033,0.161677,28.912,-385.848287,-385.841452,-385.840508,-385.879085,9
66591,OC12C3C1C1C3COC21,1.5637,69.6,-0.2274,0.0779,0.3053,0.137836,27.238,-421.770153,-421.763657,-421.762712,-421.800644,9
66592,OC12C3C1C1C3OCC21,0.3574,69.54,-0.237,0.0675,0.3045,0.137808,27.244,-421.770225,-421.763734,-421.762789,-421.800719,9
66593,OC12C3C1N1C3CCC21,2.4287,73.06,-0.2145,0.0667,0.2812,0.150097,28.022,-401.882942,-401.876229,-401.875285,-401.913691,9
66594,OC12C3C1N1CCC2C31,1.4128,72.92,-0.2059,0.0652,0.271,0.149967,28.052,-401.881704,-401.875015,-401.874071,-401.912377,9
66595,CC12C3C1C1C=C2CC31,1.2093,84.06,-0.1897,-0.0704,0.1193,0.159875,29.189,-348.611548,-348.604769,-348.603825,-348.642018,9
66596,CC12C3C1C1N=C2OC31,3.2098,73.5,-0.2295,-0.0158,0.2137,0.12326,29.114,-400.651939,-400.644374,-400.64343,-400.683637,9
66597,CC12C3C1N1CC2=CC31,0.8691,80.25,-0.1931,-0.0867,0.1064,0.147999,28.812,-364.642535,-364.635645,-364.634701,-364.673175,9
66598,CC12C3C4C=C1CC4N23,1.5639,80.7,-0.2011,-0.0789,0.1222,0.148271,28.276,-364.658406,-364.65176,-364.650816,-364.688797,9
66599,CC12C3C4CC1=CC4N23,2.0585,80.04,-0.2035,-0.084,0.1195,0.14818,28.313,-364.655087,-364.648433,-364.647489,-364.685483,9
66600,OC12C3C1C1C=C2CC31,1.704,76.72,-0.1967,-0.0752,0.1215,0.136335,27.995,-384.533214,-384.526788,-384.525844,-384.563307,9
66601,OC12C3C1C1N=C2NC31,3.1397,67.17,-0.1913,-0.0775,0.1138,0.111621,27.483,-416.614885,-416.608281,-416.607337,-416.645319,9
66602,OC12C3C1C1N=C2OC31,3.84,63.57,-0.213,-0.0355,0.1775,0.100823,25.397,-436.548703,-436.542674,-436.54173,-436.578644,9
66603,OC12C3C1N1CC2=CC31,2.0394,78.52,-0.1941,-0.0356,0.1585,0.12447,27.514,-400.597062,-400.590637,-400.589693,-400.627159,9
66604,CC12C3C1C1C=CC3C21,0.4948,82.58,-0.2296,0.0188,0.2484,0.161623,28.462,-348.712502,-348.705823,-348.704879,-348.743051,9
66605,CC12C3C1C1C=CC3N21,1.6998,78.84,-0.2125,0.0087,0.2212,0.149812,27.711,-364.74917,-364.742575,-364.741631,-364.779677,9
66606,CC12C3C4C=CC(C14)N23,1.6043,78.99,-0.2261,0.0046,0.2307,0.14977,27.756,-364.756533,-364.749929,-364.748985,-364.78704,9
66607,OC12C3C1C1C=CC3C21,1.2196,74.67,-0.2275,0.0166,0.2441,0.138066,27.269,-384.631536,-384.625231,-384.624287,-384.661683,9
66608,OC12C3C1N1C=NC3C21,2.026,66.21,-0.2331,-0.0082,0.2249,0.114834,25.294,-416.724396,-416.718394,-416.71745,-416.754362,9
66609,CC12C3C1C1CC2CC31,0.1105,84.11,-0.2463,0.1026,0.3489,0.186144,29.175,-349.947121,-349.940475,-349.93953,-349.977564,9
66610,CC12C3C1C1OC2CC31,1.5551,76.49,-0.244,0.1,0.344,0.162261,27.66,-385.872434,-385.866019,-385.865075,-385.902775,9
66611,CC12C3C1C1OC2OC31,2.2371,68.68,-0.2625,0.0935,0.356,0.138303,26.082,-421.800032,-421.793853,-421.792909,-421.830285,9
66612,CC12C3C4CC1CC4N23,1.6791,80.09,-0.2219,0.0996,0.3215,0.174618,28.287,-365.993738,-365.987204,-365.98626,-366.024127,9
66613,CC12C3C4OC1CC4N23,0.3701,72.59,-0.2355,0.0877,0.3232,0.150546,26.842,-401.916838,-401.910524,-401.90958,-401.947129,9
66614,OC12C3C1C1CC2CC31,1.2971,76.55,-0.2383,0.0787,0.317,0.162558,27.992,-385.867086,-385.860804,-385.859859,-385.89715,9
66615,OC12C3C1C1OC2CC31,2.4285,68.95,-0.2398,0.0683,0.3081,0.138569,26.515,-421.790802,-421.78474,-421.783796,-421.820768,9
66616,OC12C3C1C1OC2OC31,2.1488,61.21,-0.2549,0.0625,0.3174,0.114669,24.873,-457.717695,-457.71191,-457.710966,-457.747517,9
66617,OC12C3C1N1CC2CC31,2.3212,72.82,-0.2207,0.0725,0.2931,0.15098,27.056,-401.90096,-401.89482,-401.893876,-401.930943,9
66618,CC12C3C1C1CC3C21C,0.3853,85.97,-0.2241,0.094,0.3181,0.182923,32.206,-349.897897,-349.89003,-349.889086,-349.929573,9
66619,CC12C3C1C1CC3C21O,1.3856,78.63,-0.2245,0.071,0.2955,0.159455,30.973,-385.822208,-385.814634,-385.81369,-385.853646,9
66620,CC12C3C1C1OC3C21C,2.0417,77.87,-0.2388,0.0831,0.3219,0.158998,30.676,-385.819588,-385.811981,-385.811037,-385.851138,9
66621,CC12C3C1C1OC3C21O,2.76,70.6,-0.2357,0.059,0.2947,0.135401,29.48,-421.74206,-421.734724,-421.733779,-421.773397,9
66622,CC12C3C1N1CC3C21C,1.5752,81.98,-0.2112,0.0904,0.3016,0.17126,31.396,-365.9334,-365.92566,-365.924716,-365.964993,9
66623,CC12C3C4CC(N13)C24C,1.8858,82.06,-0.2158,0.0895,0.3052,0.171266,31.366,-365.942815,-365.93506,-365.934116,-365.974429,9
66624,CC12C3C4CC(N13)C24O,2.0346,74.88,-0.2087,0.062,0.2707,0.147491,30.31,-401.865683,-401.858114,-401.85717,-401.897197,9
66625,CC12C3CC1C1C3C21O,1.3133,78.35,-0.2257,0.0721,0.2978,0.159482,30.948,-385.81909,-385.811599,-385.810655,-385.850388,9
66626,CC12C3CN1C1C3C21O,2.6549,74.44,-0.2124,0.0666,0.2789,0.147826,30.123,-401.853818,-401.846466,-401.845522,-401.885015,9
66627,CC12C3OC1C1C3C21O,2.0317,70.44,-0.2361,0.0654,0.3015,0.135447,29.463,-421.739138,-421.731887,-421.730943,-421.770329,9
66628,OC12C3C1C1CC3C21O,0.312,70.88,-0.2227,0.062,0.2847,0.136073,29.659,-421.742905,-421.735753,-421.734809,-421.773896,9
66629,OC12C3C1C1NC3C21O,1.5002,67.1,-0.2226,0.064,0.2866,0.12475,28.885,-437.784539,-437.777537,-437.776593,-437.815421,9
66630,OC12C3C1C1OC3C21O,2.1047,63.03,-0.2293,0.0519,0.2812,0.111849,28.251,-457.661266,-457.654305,-457.653361,-457.692215,9
66631,CC12C3C1C1CC2C3O1,1.7289,76.54,-0.2447,0.0959,0.3407,0.162242,27.701,-385.873884,-385.867446,-385.866502,-385.904268,9
66632,CC12C3C1C1CC3C2C1,0.2039,84.35,-0.2435,0.099,0.3425,0.186214,29.181,-349.948816,-349.942138,-349.941194,-349.979326,9
66633,CC12C3C1C1CC3C2O1,1.5234,76.86,-0.2426,0.0974,0.34,0.162297,27.676,-385.874326,-385.867877,-385.866932,-385.904734,9
66634,CC12C3C1C1OC3C2O1,2.3667,68.85,-0.2622,0.0905,0.3527,0.138358,26.083,-421.801537,-421.795351,-421.794407,-421.831812,9
66635,CC12C3C4CC(C1C4)N23,1.7087,80.3,-0.2206,0.0967,0.3173,0.174612,28.332,-365.995307,-365.988719,-365.987775,-366.025796,9
66636,CC12C3C4CC(C1O4)N23,0.2457,72.93,-0.234,0.0915,0.3255,0.150577,26.861,-401.918473,-401.912105,-401.911161,-401.948871,9
66637,CC12C3C4CC(CC14)N23,1.5229,80.75,-0.2319,0.0994,0.3313,0.174389,28.401,-365.992966,-365.986379,-365.985435,-366.023433,9
66638,OC12C3C1C1CC2C3O1,1.7706,68.97,-0.2447,0.069,0.3137,0.13854,26.591,-421.794545,-421.788426,-421.787482,-421.824598,9
66639,OC12C3C1C1CC3C2C1,1.2696,76.63,-0.2359,0.0746,0.3105,0.162618,28.042,-385.870455,-385.864105,-385.863161,-385.900624,9
66640,OC12C3C1C1CC3C2O1,0.9353,69.14,-0.2359,0.0784,0.3143,0.138706,26.499,-421.795561,-421.789471,-421.788527,-421.825581,9
66641,OC12C3C1C1OC3C2O1,1.4756,61.31,-0.2527,0.0706,0.3233,0.114682,24.923,-457.722052,-457.716217,-457.715273,-457.751949,9
66642,OC12C3C1N1CC3CC21,0.1794,73.05,-0.222,0.0753,0.2973,0.151107,27.024,-401.904897,-401.898743,-401.897799,-401.934921,9
66643,CC12C3C1C1CCC3C21,0.2546,85.1,-0.2253,0.0959,0.3212,0.18549,29.971,-349.927406,-349.920238,-349.919293,-349.958553,9
66644,CC12C3C1C1CCC3N21,1.5416,81.34,-0.2163,0.0883,0.3046,0.173753,29.226,-365.965293,-365.958199,-365.957254,-365.996429,9
66645,CC12C3C1C1OCC3C21,1.8199,77.67,-0.2295,0.0991,0.3286,0.161585,28.353,-385.849439,-385.842583,-385.841639,-385.880323,9
66646,CC12C3C4CCC(C14)N23,1.6448,81.36,-0.2238,0.0897,0.3135,0.173702,29.201,-365.971847,-365.964783,-365.963839,-366.002913,9
66647,CC12C3C4OCC(C14)N23,1.8519,73.95,-0.2325,0.0863,0.3188,0.149792,27.548,-401.892412,-401.885671,-401.884727,-401.923209,9
66648,OC12C3C1C1CCC3C21,1.289,77.15,-0.225,0.0785,0.3035,0.162005,28.735,-385.84656,-385.839786,-385.838842,-385.877286,9
66649,OC12C3C1C1OCC3C21,1.0245,69.84,-0.2297,0.073,0.3027,0.138002,27.164,-421.767599,-421.761115,-421.760171,-421.798088,9
66650,OC12C3C1N1CCC3C21,0.4525,73.47,-0.2116,0.0754,0.287,0.150306,27.864,-401.881164,-401.874562,-401.873618,-401.91173,9
66651,CC12C3C4C(C13)N4C2=O,4.2168,70.27,-0.2371,-0.0135,0.2237,0.124912,27.392,-400.711785,-400.704925,-400.703981,-400.74286,9
66652,CC12C3C4C(C4C1=O)C23,3.227,74.24,-0.218,-0.0092,0.2087,0.136766,28.306,-384.667014,-384.660026,-384.659082,-384.698142,9
66653,CC12C3C4C(C4C1=O)N23,2.6317,70.72,-0.2347,-0.0253,0.2095,0.124888,27.475,-400.708134,-400.701226,-400.700282,-400.739292,9
66654,CC12C3C4C(N4C13)C2=O,2.8181,70.59,-0.2349,-0.0263,0.2087,0.125015,27.377,-400.705486,-400.698596,-400.697652,-400.736599,9
66655,OC12C3C4C(C13)N4C2=N,2.0445,68.57,-0.2464,-0.0059,0.2405,0.113676,26.956,-416.738157,-416.731621,-416.730677,-416.768716,9
66656,OC12C3C4C(C13)N4C2=O,3.0653,63.29,-0.2499,-0.0264,0.2236,0.101177,26.177,-436.630803,-436.624331,-436.623387,-436.661411,9
66657,OC12C3C4C(C4C1=O)C23,2.8539,67.16,-0.2304,-0.0224,0.208,0.113122,27.002,-420.58727,-420.580727,-420.579783,-420.617853,9
66658,OC12C3C4C(N4C13)C2=O,1.8755,63.5,-0.2363,-0.0399,0.1964,0.101254,26.17,-436.623669,-436.617167,-436.616223,-436.654306,9
66659,CC12C3C1C1(C#C)C2N31,2.2962,80.96,-0.2148,0.0159,0.2307,0.122351,30.189,-363.458563,-363.450892,-363.449948,-363.490381,9
66660,CC12C3C1C1(C#N)C2N31,5.3448,74.63,-0.2393,-0.007,0.2323,0.112126,28.037,-379.562873,-379.555572,-379.554628,-379.594524,9
66661,CC12C3C4C1C4(C#C)C23,1.1375,85.19,-0.214,0.0341,0.2481,0.133936,31.24,-347.41794,-347.410127,-347.409183,-347.449824,9
66662,CC12C3C4C1C4(C#C)N23,2.1053,81.17,-0.2215,0.0152,0.2366,0.122295,30.27,-363.462447,-363.45478,-363.453836,-363.494246,9
66663,CC12C3C4C1C4(C#N)C23,4.8343,78.77,-0.2444,0.0124,0.2568,0.1239,28.938,-363.525023,-363.517616,-363.516672,-363.556728,9
66664,CC12C3C4C1C4(C#N)N23,5.2469,74.8,-0.2438,-0.0076,0.2362,0.112087,28.085,-379.5669,-379.55961,-379.558666,-379.598533,9
66665,CC12C3C4N1C2C34C#C,1.5487,81.28,-0.2116,0.024,0.2357,0.12239,30.241,-363.463193,-363.455517,-363.454573,-363.495001,9
66666,CC12C3C4N1C2C34C#N,3.8625,75.06,-0.2383,0.0013,0.2396,0.112245,28.002,-379.568784,-379.561499,-379.560554,-379.60042,9
66667,CC12C3C4N1C4(C#C)C23,1.996,81.01,-0.2165,0.0184,0.2349,0.122239,30.303,-363.461723,-363.454035,-363.453091,-363.493555,9
66668,CC12C3C4N1C4(C#N)C23,5.1873,74.74,-0.2416,-0.0042,0.2373,0.112016,28.144,-379.566147,-379.558831,-379.557887,-379.597811,9
66669,OC12C3C1C1(C#C)C2N31,1.4803,73.12,-0.2186,0.0126,0.2311,0.098884,28.828,-399.378212,-399.370982,-399.370038,-399.409577,9
66670,OC12C3C1C1(C#N)C2N31,5.1922,66.97,-0.2429,-0.0107,0.2322,0.088618,26.678,-415.482028,-415.475171,-415.474226,-415.513222,9
66671,OC12C3C4C1C4(C#C)C23,0.7512,77.08,-0.2193,0.0304,0.2498,0.110389,29.97,-383.338546,-383.331139,-383.330195,-383.370012,9
66672,OC12C3C4C1C4(C#N)C23,3.5662,70.92,-0.2471,0.0088,0.2559,0.100336,27.65,-399.445236,-399.438245,-399.437301,-399.476512,9
66673,CC12C3C1C1(C=O)C2N31,4.5568,74.42,-0.2248,-0.0394,0.1854,0.122291,29.03,-400.6343,-400.626546,-400.625602,-400.666681,9
66674,CC12C3C4C1C4(C=O)C23,3.4732,78.68,-0.2306,-0.0227,0.2079,0.133967,29.979,-384.59721,-384.58934,-384.588395,-384.629586,9
66675,CC12C3C4C1C4(C=O)N23,4.7871,74.72,-0.229,-0.0262,0.2028,0.122441,28.941,-400.640484,-400.632872,-400.631928,-400.672636,9
66676,CC12C3C4N1C2C34C=O,3.2551,75.58,-0.2315,-0.0257,0.2058,0.122608,28.888,-400.643215,-400.635587,-400.634642,-400.675407,9
66677,CC12C3C4N1C4(C=O)C23,4.4006,74.51,-0.2272,-0.0389,0.1883,0.122147,29.153,-400.637447,-400.629668,-400.628724,-400.669862,9
66678,OC12C3C1C1(C=O)C2N31,3.8268,66.65,-0.2278,-0.0426,0.1853,0.098742,27.705,-436.553942,-436.546616,-436.545672,-436.585896,9
66679,OC12C3C4C1C4(C=O)C23,2.3688,71.1,-0.2344,-0.0207,0.2138,0.110715,28.522,-420.519263,-420.511936,-420.510991,-420.551082,9
66680,CC12C3C4C(CN14)C23O,2.3012,74.45,-0.2105,0.0693,0.2798,0.147928,29.895,-401.852295,-401.844984,-401.84404,-401.883485,9
66681,CC12C3C4C1CC4C23C,0.2318,85.72,-0.2288,0.0934,0.3222,0.182904,32.134,-349.895262,-349.887423,-349.886479,-349.926908,9
66682,CC12C3C4C1CC4C23O,1.2449,78.37,-0.2273,0.0772,0.3045,0.159525,30.796,-385.818066,-385.81061,-385.809665,-385.849346,9
66683,CC12C3C4C1CN4C23C,1.6323,81.84,-0.2096,0.0862,0.2958,0.171207,31.306,-365.930552,-365.922801,-365.921856,-365.962196,9
66684,CC12C3C4C1OC4C23C,1.7571,77.84,-0.2361,0.0884,0.3245,0.15897,30.625,-385.81685,-385.809221,-385.808277,-385.84846,9
66685,CC12C3C4C1OC4C23O,0.9773,70.37,-0.2301,0.0678,0.2979,0.135421,29.352,-421.738261,-421.730996,-421.730052,-421.769503,9
66686,CC12C3CC4C3N1C24C,1.7245,81.51,-0.22,0.0861,0.3061,0.171443,31.241,-365.9458,-365.938066,-365.937122,-365.977425,9
66687,CC12C3N4C1CC4C23C,2.0318,81.71,-0.2108,0.0796,0.2903,0.171475,31.193,-365.934535,-365.926791,-365.925847,-365.966185,9
66688,CC12C3N4C1CC4C23O,1.1165,74.43,-0.2129,0.0697,0.2826,0.148095,29.818,-401.857013,-401.849674,-401.84873,-401.888264,9
66689,CC12C3OC4C3N1C24C,0.4509,73.84,-0.2379,0.0648,0.3027,0.147314,29.783,-401.864748,-401.857225,-401.856281,-401.896313,9
66690,OC12C3C4C1CC4C23O,2.2695,71.08,-0.2247,0.0692,0.2939,0.13602,29.541,-421.736773,-421.729707,-421.728763,-421.76761,9
66691,OC12C3C4C1OC4C23O,0.5405,63.03,-0.2253,0.0416,0.2669,0.111287,28.424,-457.656229,-457.648984,-457.648039,-457.687916,9
66692,OC12C3N4C1CC4C23O,0.8253,67.26,-0.2144,0.0652,0.2796,0.124658,28.482,-437.776068,-437.769154,-437.76821,-437.806835,9
66693,CC12C3C4C(N14)C(=O)C23,3.0853,71.6,-0.2336,-0.0251,0.2085,0.124957,27.418,-400.709592,-400.702759,-400.701815,-400.740628,9
66694,CC12C3C4C1N2C(=O)N34,4.827,67.18,-0.2459,-0.0176,0.2283,0.112947,26.484,-416.758892,-416.752208,-416.751264,-416.78986,9
66695,CC12C3C4C1N4C(=O)C23,4.568,71.16,-0.2348,-0.0131,0.2217,0.124923,27.339,-400.712753,-400.705944,-400.705,-400.743787,9
66696,CC12C3C4C3C(=O)C1C24,3.5901,75.1,-0.2167,-0.0087,0.208,0.136799,28.248,-384.668122,-384.661202,-384.660258,-384.699177,9
66697,CC12C3C4C3C(=O)C1N24,3.1284,71.44,-0.2336,-0.0252,0.2084,0.124942,27.429,-400.709416,-400.702603,-400.701659,-400.740402,9
66698,CC12C3C4C3C(=O)N1C24,4.3807,71.2,-0.2351,-0.0126,0.2225,0.124813,27.437,-400.715723,-400.708914,-400.70797,-400.746733,9
66699,CC12C3C4N3C1C2C4=O,3.2364,71.39,-0.2336,-0.0254,0.2081,0.125039,27.338,-400.706586,-400.699772,-400.698828,-400.737609,9
66700,OC12C3C4C1N4C(=O)C23,3.3378,63.81,-0.2393,-0.017,0.2223,0.101302,26.104,-436.631583,-436.625176,-436.624232,-436.662176,9
66701,OC12C3C4C3C(=O)C1C24,2.5032,67.73,-0.2208,-0.0123,0.2084,0.113178,27.03,-420.588302,-420.581762,-420.580817,-420.618954,9
66702,OC12C3C4N3C1C2C4=O,2.4186,64.08,-0.2371,-0.0296,0.2075,0.101405,26.101,-436.625775,-436.619353,-436.618409,-436.656379,9
66703,CC12C3C4C(N14)C23C#C,1.3276,80.67,-0.2109,0.0231,0.234,0.122343,30.268,-363.464015,-363.456302,-363.455358,-363.495919,9
66704,CC12C3C4C(N14)C23C#N,3.373,74.54,-0.2381,0.0008,0.2389,0.112242,27.994,-379.569778,-379.562475,-379.561531,-379.601483,9
66705,CC12C3C4C1C2(C#C)N34,2.3613,80.57,-0.2193,0.013,0.2323,0.122379,30.168,-363.460166,-363.45248,-363.451536,-363.492048,9
66706,CC12C3C4C1C2(C#N)N34,5.1569,74.26,-0.2419,-0.0096,0.2323,0.112201,27.969,-379.564635,-379.557339,-379.556395,-379.596328,9
66707,CC12C3C4C3C1(C#C)C24,0.9894,84.46,-0.2117,0.0334,0.2451,0.133899,31.273,-347.418703,-347.41086,-347.409916,-347.450658,9
66708,CC12C3C4C3C1(C#C)N24,1.9648,80.32,-0.2147,0.0168,0.2315,0.122244,30.311,-363.462265,-363.454583,-363.453639,-363.494094,9
66709,CC12C3C4C3C1(C#N)C24,4.5984,78.17,-0.2424,0.0119,0.2543,0.123906,28.933,-363.525902,-363.518488,-363.517544,-363.557647,9
66710,CC12C3C4C3C1(C#N)N24,4.9372,74.13,-0.2399,-0.0054,0.2344,0.112031,28.134,-379.566813,-379.559512,-379.558568,-379.598462,9
66711,CC12C3C4N3C1C24C#C,1.7997,80.46,-0.2091,0.0222,0.2313,0.122401,30.18,-363.460981,-363.453275,-363.45233,-363.492905,9
66712,CC12C3C4N3C1C24C#N,3.6023,74.33,-0.2357,-0.0002,0.2355,0.112303,27.922,-379.566661,-379.559364,-379.55842,-379.598381,9
66713,NC12C3C4C1C2(C#N)N34,4.5517,71.19,-0.235,-0.0093,0.2257,0.101078,27.842,-395.608378,-395.601139,-395.600195,-395.640048,9
66714,NC12C3C4N3C1C24C#N,4.5595,71.14,-0.2328,0.0037,0.2365,0.101458,27.57,-395.611708,-395.604652,-395.603708,-395.643094,9
66715,OC12C3C4C1C2(C#C)N34,1.2703,73.44,-0.2221,0.0091,0.2312,0.098866,28.843,-399.38064,-399.373358,-399.372414,-399.412138,9
66716,OC12C3C4C1C2(C#N)N34,4.3525,67.3,-0.2452,-0.0136,0.2316,0.088739,26.561,-415.484632,-415.47778,-415.476835,-415.5159,9
66717,OC12C3C4C3C1(C#C)C24,2.1064,77.35,-0.2159,0.0324,0.2483,0.110326,30.005,-383.338545,-383.331083,-383.330139,-383.370099,9
66718,OC12C3C4C3C1(C#N)C24,5.6649,71.1,-0.2483,0.0109,0.2592,0.100239,27.716,-399.445247,-399.438179,-399.437235,-399.476633,9
66719,OC12C3C4N3C1C24C#C,1.3612,73.31,-0.2116,0.022,0.2335,0.098855,28.866,-399.379757,-399.372458,-399.371513,-399.411247,9
66720,OC12C3C4N3C1C24C#N,4.3807,67.26,-0.2386,-0.0008,0.2378,0.088663,26.653,-415.484971,-415.478044,-415.4771,-415.516304,9
66721,CC12C3C4C3C1(C)C24C,0.3033,86.74,-0.2091,0.0811,0.2902,0.18026,35.049,-349.864523,-349.855498,-349.854554,-349.897457,9
66722,CC12C3C4C3C1(O)C24C,1.2185,79.45,-0.2083,0.0678,0.2761,0.156838,33.702,-385.786361,-385.777702,-385.776758,-385.818984,9
66723,CC12C3C4C3C1(O)C24O,2.1477,72.19,-0.2066,0.0497,0.2563,0.133324,32.434,-421.705456,-421.697132,-421.696188,-421.737761,9
66724,CC12C3C4N3C1(C)C24C,2.1039,82.76,-0.1995,0.0732,0.2727,0.168741,34.073,-365.910869,-365.901945,-365.901001,-365.943805,9
66725,CC12C3C4N3C1(C)C24O,1.286,75.48,-0.2021,0.061,0.2632,0.145382,32.652,-401.831637,-401.823122,-401.822178,-401.864205,9
66726,CC12N3C4C3C1(O)C24O,3.3561,68.38,-0.1969,0.0393,0.2362,0.121745,31.444,-437.749454,-437.741255,-437.740311,-437.781725,9
66727,OC12C3C4C3C1(O)C24O,2.8741,64.76,-0.2078,0.0391,0.2469,0.109674,31.213,-457.622914,-457.614919,-457.613974,-457.654912,9
66728,CC12C3C4C(N14)C23C=O,3.2182,75.13,-0.232,-0.0256,0.2063,0.122656,28.868,-400.64333,-400.635708,-400.634764,-400.675511,9
66729,CC12C3C4C1C2(C=O)N34,2.8895,73.57,-0.2283,-0.0345,0.1938,0.122496,28.94,-400.640245,-400.632575,-400.631631,-400.672375,9
66730,CC12C3C4C3C1(C=O)C24,3.7385,78.6,-0.2303,-0.0162,0.2141,0.134275,29.817,-384.598678,-384.590947,-384.590003,-384.630892,9
66731,CC12C3C4C3C1(C=O)N24,3.4286,74.25,-0.2282,-0.0328,0.1954,0.122511,29.006,-400.641476,-400.633857,-400.632913,-400.673595,9
66732,CC12C3C4N3C1C24C=O,2.3245,74.38,-0.2265,-0.0322,0.1943,0.122684,28.841,-400.640653,-400.633043,-400.632099,-400.672646,9
66733,OC12C3C4C1C2(C=O)N34,2.008,66.23,-0.2221,-0.044,0.1781,0.09896,27.352,-436.560054,-436.552938,-436.551994,-436.591575,9
66734,OC12C3C4C3C1(C=O)C24,4.7245,71.25,-0.2323,-0.0173,0.215,0.110679,28.569,-420.519235,-420.511854,-420.51091,-420.551107,9
66735,OC12C3C4N3C1C24C=O,1.9268,67.62,-0.2207,-0.0378,0.1829,0.099187,26.986,-436.563591,-436.556672,-436.555728,-436.594765,9
66736,CC12C3C4C1CN=C2N34,3.9769,75.52,-0.2022,-0.0504,0.1518,0.13626,27.832,-380.730313,-380.723581,-380.722637,-380.760907,9
66737,CC12C3C4C3C1=CCC24,1.0644,85.02,-0.1922,-0.0304,0.1618,0.159594,29.651,-348.637118,-348.630137,-348.629193,-348.667806,9
66738,CC12C3C4C3C1=CCN24,0.7157,81.24,-0.1989,-0.0411,0.1578,0.147623,29.202,-364.668476,-364.661557,-364.660613,-364.699062,9
66739,CC12C3C4N3C1CC=C24,1.0955,81.33,-0.2075,-0.046,0.1615,0.147783,28.977,-364.675269,-364.668331,-364.667387,-364.705954,9
66740,CC12C3CC=C1C1C3N21,1.9128,80.57,-0.206,-0.0458,0.1602,0.148101,28.588,-364.685258,-364.678404,-364.67746,-364.715921,9
66741,OC12C3C4C1CN=C2N34,2.8902,68.36,-0.2053,-0.0604,0.1449,0.112768,26.553,-416.652927,-416.64657,-416.645626,-416.683126,9
66742,OC12C3C4C3C1=CCC24,1.1274,77.79,-0.2004,-0.0419,0.1585,0.136089,28.426,-384.562515,-384.55584,-384.554896,-384.592918,9
66743,OC12C3C4N3C1CC=C24,1.2882,74.49,-0.214,-0.0548,0.1593,0.124323,27.688,-400.601759,-400.595148,-400.594204,-400.632134,9
66744,CC12C3C4C(C1C3=O)N24,1.2241,70.62,-0.2416,-0.021,0.2206,0.124823,27.194,-400.682496,-400.675681,-400.674737,-400.713606,9
66745,CC12C3C4C1C(=O)C2N34,3.45,71.17,-0.2322,-0.0238,0.2083,0.124591,27.337,-400.673566,-400.666729,-400.665784,-400.704655,9
66746,CC12C3C4C3C1C(=O)C24,3.1961,74.8,-0.2218,-0.007,0.2148,0.136406,28.166,-384.636323,-384.629395,-384.628451,-384.667441,9
66747,CC12C3C4C3N1C(=O)C24,3.9099,70.82,-0.2395,-0.0117,0.2278,0.124638,27.309,-400.679608,-400.672832,-400.671888,-400.710586,9
66748,OC12C3C4C1C(=O)C2N34,2.3097,63.89,-0.2284,-0.0318,0.1966,0.100663,26.341,-436.594792,-436.588142,-436.587198,-436.62577,9
66749,OC12C3C4C3C1C(=O)C24,1.9226,67.35,-0.2218,-0.0148,0.2069,0.112532,27.166,-420.558078,-420.551369,-420.550425,-420.589027,9
66750,CC12C3C4C(C1N34)C2=O,0.9768,70.23,-0.2401,-0.0207,0.2194,0.124817,27.172,-400.678406,-400.671508,-400.670563,-400.709627,9
66751,CC12C3C4C(C3C1=O)N24,3.0256,71.13,-0.2324,-0.0219,0.2105,0.124504,27.379,-400.67557,-400.668686,-400.667742,-400.706665,9
66752,CC12C3C4C1C(N34)C2=O,3.2581,70.95,-0.2328,-0.0231,0.2097,0.124606,27.314,-400.672662,-400.665765,-400.664821,-400.703799,9
66753,CC12C3C4C3C1C4C2=O,3.0356,74.55,-0.2208,-0.0059,0.2149,0.136367,28.179,-384.635468,-384.628476,-384.627532,-384.666644,9
66754,CC12C3C4C3N(C14)C2=O,3.9389,70.38,-0.237,-0.0117,0.2254,0.124721,27.249,-400.675712,-400.668868,-400.667924,-400.706786,9
66755,CC12C3C4C3N1C4C2=O,3.1032,71.2,-0.2354,-0.0255,0.2098,0.124557,27.375,-400.671438,-400.664547,-400.663603,-400.702549,9
66756,OC12C3C4C(C1N34)C2=O,2.2916,63.09,-0.243,-0.0265,0.2165,0.101183,25.948,-436.597948,-436.591451,-436.590507,-436.628683,9
66757,OC12C3C4C1C(N34)C2=O,2.2516,63.82,-0.2333,-0.0307,0.2026,0.101163,25.973,-436.595608,-436.589109,-436.588165,-436.626334,9
66758,OC12C3C4C3C1C4C2=O,4.3599,67.37,-0.2232,-0.0114,0.2118,0.112776,26.974,-420.555904,-420.549279,-420.548335,-420.586654,9
66759,OC12C3C4C3N(C14)C2=N,3.8513,68.81,-0.2347,0.003,0.2377,0.113425,26.831,-416.699326,-416.692767,-416.691823,-416.729959,9
66760,OC12C3C4C3N(C14)C2=O,5.0602,63.34,-0.2405,-0.0176,0.2229,0.101097,26.038,-436.595985,-436.589499,-436.588555,-436.626651,9
66761,CC12C3C4C1C=CC2N34,1.8247,77.99,-0.2269,0.0025,0.2295,0.149602,27.848,-364.754998,-364.748451,-364.747507,-364.785367,9
66762,CC12C3C4C3C1C=CC24,0.2797,81.67,-0.2309,0.0174,0.2483,0.161394,28.637,-348.71368,-348.707058,-348.706113,-348.744061,9
66763,CC12C3C=CC1C1C3N21,1.6677,77.4,-0.2375,0.0062,0.2437,0.149862,27.676,-364.763362,-364.756841,-364.755896,-364.793732,9
66764,OC12C3C4C1C=CC2N34,2.0442,70.93,-0.223,-0.0023,0.2207,0.126016,26.628,-400.680377,-400.674139,-400.673195,-400.710465,9
66765,OC12C3C4C3C1C=CC24,1.0062,74.34,-0.2281,0.013,0.2411,0.137836,27.414,-384.63971,-384.633407,-384.632463,-384.669798,9
66766,CC12C3C4C1CCC2N34,1.8545,80.23,-0.2241,0.0797,0.3037,0.173503,29.325,-365.969109,-365.962076,-365.961132,-366.000073,9
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66770,CC12C3CCC1C1C3N21,1.8701,79.98,-0.2365,0.0783,0.3148,0.173724,29.234,-365.977907,-365.970849,-365.969904,-366.008964,9
66771,CC12C3COC1C1C3N21,1.2162,72.95,-0.245,0.0785,0.3236,0.14972,27.636,-401.898303,-401.891545,-401.890601,-401.929099,9
66772,OC12C3C4C1CCC2N34,2.3232,72.81,-0.2185,0.0588,0.2772,0.149501,28.36,-401.89226,-401.885238,-401.884294,-401.923646,9
66773,OC12C3C4C1OCC2N34,1.955,65.98,-0.2305,0.0618,0.2923,0.126078,26.41,-437.813874,-437.807489,-437.806545,-437.844259,9
66774,OC12C3C4C3C1CCC24,1.2402,76.48,-0.2239,0.0655,0.2894,0.16135,29.195,-385.851158,-385.844143,-385.843199,-385.882205,9
66775,OC12C3C4C3C1OCC24,0.706,69.34,-0.2266,0.0705,0.2971,0.137475,27.54,-421.773083,-421.766404,-421.76546,-421.803807,9
66776,CC12C3C1C1C3C3C2N13,1.9457,75.93,-0.2172,0.0677,0.2849,0.150057,26.719,-364.742538,-364.736353,-364.735409,-364.772638,9
66777,CC12C3C1C1C4C(C31)N24,1.4368,76.44,-0.2364,0.0699,0.3064,0.149852,26.678,-364.743319,-364.737162,-364.736217,-364.773384,9
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66780,CC12C3C4C3N3C1C2C43,1.6815,76.27,-0.2229,0.0721,0.295,0.150103,26.579,-364.738355,-364.732208,-364.731264,-364.768427,9
66781,CC12C3C4C5C(C1N25)N34,0.3874,72.14,-0.2099,0.0493,0.2592,0.138357,25.911,-380.785593,-380.779511,-380.778567,-380.815632,9
66782,OC12C3C1C1C3C3C2N13,2.6176,68.42,-0.2224,0.0577,0.2801,0.126421,25.521,-400.661331,-400.65552,-400.654576,-400.691035,9
66783,OC12C3C4C3C3C1C2C43,1.3632,72.42,-0.2325,0.0737,0.3062,0.138028,26.421,-384.619224,-384.613314,-384.61237,-384.648965,9
66784,OC12C3C4C3N3C1C2C43,1.1918,68.69,-0.2248,0.0658,0.2905,0.126486,25.372,-400.65705,-400.651279,-400.650335,-400.686727,9
66785,CC12C3C4C3C1C1C4N21,1.7535,76.08,-0.2163,0.0717,0.288,0.149962,26.824,-364.747323,-364.741166,-364.740222,-364.777328,9
66786,CC12C3C4C3C1N1C4C21,1.9556,75.95,-0.2164,0.0703,0.2867,0.14998,26.796,-364.744634,-364.738466,-364.737522,-364.774669,9
66787,CC12C3C4C3N3C(C13)C24,1.7139,76.21,-0.2356,0.0726,0.3082,0.149884,26.687,-364.743608,-364.737467,-364.736523,-364.773626,9
66788,CC12C3C4C5C(C15)C2C34,0.0742,80.07,-0.2369,0.0863,0.3232,0.161576,27.674,-348.702079,-348.695826,-348.694882,-348.732125,9
66789,CC12C3C4C5C(C15)N2C34,1.4508,76.34,-0.2256,0.0781,0.3037,0.14992,26.752,-364.743557,-364.737444,-364.7365,-364.773512,9
66790,CC12C3C4C5C(C1N34)N25,0.2275,72.21,-0.2097,0.0525,0.2623,0.13826,25.981,-380.787885,-380.78181,-380.780866,-380.817878,9
66791,OC12C3C4C3C1N1C4C21,0.6209,68.5,-0.2185,0.0636,0.2821,0.126381,25.584,-400.666717,-400.660887,-400.659943,-400.696429,9
66792,OC12C3C4C3N3C(C13)C24,1.5449,68.79,-0.2296,0.0624,0.292,0.126265,25.514,-400.665022,-400.659201,-400.658256,-400.694736,9
66793,OC12C3C4C5C(C15)C2C34,1.3789,72.54,-0.2412,0.0732,0.3144,0.137877,26.581,-384.624046,-384.618045,-384.617101,-384.653881,9
66794,CC12C3C4C1C1C2C3N41,1.995,76.79,-0.2067,0.047,0.2537,0.149605,26.115,-364.685406,-364.679346,-364.678402,-364.715401,9
66795,CC12C3C4C5C(C1N35)N24,0.3462,73.19,-0.197,0.029,0.2261,0.13813,25.187,-380.726366,-380.720423,-380.719479,-380.756302,9
66796,CC12C3C4C5C3C1C5C24,0.1159,80.83,-0.2515,0.0699,0.3215,0.160819,27.195,-348.645191,-348.639,-348.638056,-348.675235,9
66797,CC12C3C4C5C3C1N5C24,1.872,76.74,-0.2054,0.0521,0.2575,0.149601,26.137,-364.685254,-364.679178,-364.678234,-364.715275,9
66798,CC12C3C4C5C3N1C5C24,1.6737,76.86,-0.2057,0.0543,0.26,0.149566,26.189,-364.688247,-364.68219,-364.681246,-364.718217,9
66799,OC12C3C4C1C1C2C3N41,1.9401,69.27,-0.2157,0.0404,0.2562,0.126004,24.967,-400.609445,-400.603686,-400.602742,-400.639161,9
66800,OC12C3C4C5C3C1C5C24,1.2768,73.17,-0.231,0.0603,0.2913,0.137241,26.069,-384.569788,-384.563892,-384.562947,-384.59956,9
66801,OC12C3C4C5C3C1N5C24,0.5183,69.22,-0.2106,0.0476,0.2582,0.126101,24.9,-400.609762,-400.604035,-400.603091,-400.639443,9
66802,CC12C3C1N1C4C1C2C34,1.6955,76.56,-0.2357,0.072,0.3076,0.149971,26.64,-364.743549,-364.73734,-364.736396,-364.773724,9
66803,CC12C3C4C5C(C13)C2N45,1.922,76.25,-0.2163,0.0707,0.287,0.150184,26.682,-364.744555,-364.738336,-364.737392,-364.774729,9
66804,CC12C3C4C5C(C1N45)N23,0.3826,72.39,-0.2091,0.0535,0.2626,0.138368,25.938,-380.787578,-380.781429,-380.780485,-380.817735,9
66805,CC12C3C4C5C(C5N13)C24,1.4695,76.64,-0.2348,0.0729,0.3077,0.149908,26.7,-364.74602,-364.739825,-364.738881,-364.776158,9
66806,CC12C3C4C5C1C(C23)N45,2.126,76.21,-0.2172,0.0692,0.2864,0.150127,26.71,-364.744627,-364.738411,-364.737467,-364.774791,9
66807,CC12C3C4C5C4C1C5C23,0.152,80.38,-0.2358,0.0853,0.3211,0.161679,27.617,-348.701738,-348.695417,-348.694473,-348.731943,9
66808,CC12C3C4C5C4C1C5N23,1.823,76.29,-0.2146,0.0718,0.2864,0.150006,26.815,-364.746947,-364.740695,-364.739751,-364.777156,9
66809,CC12C3C4C5C4N(C13)C25,1.644,76.58,-0.2237,0.0737,0.2974,0.150062,26.634,-364.740529,-364.734324,-364.73338,-364.770703,9
66810,CC12C3C4C5C4N1C5C23,1.4131,76.73,-0.2245,0.0754,0.2999,0.150034,26.673,-364.742834,-364.736639,-364.735695,-364.772974,9
66811,OC12C3C1N1C4C1C2C34,0.8239,68.89,-0.2386,0.0694,0.308,0.126355,25.465,-400.664924,-400.659065,-400.658121,-400.694726,9
66812,OC12C3C4C5C(C13)C2N45,1.1534,68.6,-0.2197,0.0677,0.2874,0.126509,25.535,-400.66591,-400.66005,-400.659106,-400.695696,9
66813,OC12C3C4C5C1C(C23)N45,1.9667,68.63,-0.2252,0.067,0.2922,0.12651,25.522,-400.66619,-400.660326,-400.659381,-400.69599,9
66814,OC12C3C4C5C4C1C5C23,1.3404,72.62,-0.2302,0.0812,0.3114,0.138088,26.45,-384.623523,-384.617546,-384.616602,-384.653369,9
66815,OC12C3C4C5C4N(C13)C25,0.2784,68.97,-0.2263,0.066,0.2923,0.126624,25.325,-400.661877,-400.656095,-400.655151,-400.691595,9
66816,CC12C3C4C=C1CC2C34,1.315,84.31,-0.1922,-0.0161,0.1762,0.160377,29.119,-348.659883,-348.653144,-348.6522,-348.690311,9
66817,CC12C3C4C=C1CC2N34,0.9518,80.96,-0.209,-0.0322,0.1768,0.148506,28.451,-364.698999,-364.692303,-364.691359,-364.729427,9
66818,CC12C3C4C=C1CN2C34,1.1552,81.23,-0.1939,-0.0129,0.1809,0.148469,28.801,-364.702826,-364.69603,-364.695085,-364.733283,9
66819,CC12C3C4N=C1NC2C34,3.8618,75.76,-0.2084,-0.0454,0.163,0.13675,27.709,-380.742568,-380.736048,-380.735104,-380.772887,9
66820,CC12C3C4N=C1OC2C34,3.8567,71.24,-0.2075,-0.0544,0.1531,0.123813,27.303,-400.620122,-400.613603,-400.612659,-400.650468,9
66821,CC12C3CC1=CC1C3N21,1.8699,80.45,-0.205,-0.0299,0.1751,0.148735,28.156,-364.705608,-364.698984,-364.698039,-364.736006,9
66822,NC12C3C4N=C1OC2C34,2.8916,67.58,-0.2032,-0.0578,0.1454,0.112852,26.948,-416.662091,-416.655673,-416.654729,-416.692336,9
66823,OC12C3C4C=C1CC2C34,1.1373,77.18,-0.2023,-0.0259,0.1764,0.136731,28.012,-384.585372,-384.578844,-384.5779,-384.615662,9
66824,OC12C3C4C=C1CC2N34,1.212,73.68,-0.215,-0.0369,0.1781,0.125118,27.064,-400.621444,-400.615152,-400.614208,-400.651482,9
66825,OC12C3C4N=C1NC2C34,2.9393,68.54,-0.2147,-0.0542,0.1605,0.113151,26.546,-416.665052,-416.658808,-416.657864,-416.69512,9
66826,OC12C3C4N=C1OC2C34,2.6558,64.27,-0.2116,-0.0665,0.1451,0.099973,26.199,-436.540773,-436.534539,-436.533595,-436.570843,9
66827,CC12C3C4CC(C14)C23O,1.0316,78.88,-0.2284,0.0763,0.3048,0.1595,30.861,-385.818057,-385.810544,-385.8096,-385.84943,9
66828,CC12C3C4CC(N14)C23O,2.2551,75.11,-0.2121,0.0698,0.2819,0.147971,29.974,-401.859484,-401.852084,-401.85114,-401.890807,9
66829,CC12C3C4CC1C4C23C,0.3201,86.27,-0.2244,0.0955,0.3199,0.182952,32.12,-349.896545,-349.888658,-349.887714,-349.928304,9
66830,CC12C3C4CC1C4C23O,1.131,78.66,-0.2262,0.0778,0.304,0.159622,30.806,-385.817913,-385.81043,-385.809486,-385.849251,9
66831,CC12C3C4CC1N4C23C,1.7881,82.37,-0.213,0.0914,0.3044,0.171488,31.236,-365.938449,-365.930678,-365.929734,-365.970148,9
66832,CC12C3C4CN(C14)C23C,1.5191,82.37,-0.212,0.0902,0.3021,0.171303,31.293,-365.931905,-365.924133,-365.923189,-365.963608,9
66833,CC12C3C4CN1C4C23O,2.505,74.84,-0.2127,0.0703,0.2829,0.147864,30.01,-401.852456,-401.845081,-401.844137,-401.883748,9
66834,CC12C3C4OC(C14)C23O,1.0962,70.73,-0.2319,0.0737,0.3056,0.135494,29.354,-421.738615,-421.731371,-421.730427,-421.769836,9
66835,CC12C3C4OC1C4C23C,1.9857,78.08,-0.2376,0.0843,0.3219,0.158978,30.628,-385.817622,-385.809975,-385.80903,-385.84928,9
66836,CC12C3C4OC1C4C23O,1.8452,70.66,-0.2376,0.0694,0.3069,0.135509,29.371,-421.737372,-421.730104,-421.72916,-421.768642,9
66837,CC12C3CC4C3C1(C)N24,1.6193,82.43,-0.2178,0.0914,0.3091,0.171207,31.372,-365.944034,-365.936256,-365.935312,-365.975711,9
66838,CC12C3N4CC(C14)C23O,1.0564,74.81,-0.2086,0.0692,0.2778,0.147906,29.952,-401.849598,-401.842202,-401.841257,-401.880932,9
66839,CC12C3N4CC1C4C23C,1.8012,82.26,-0.2083,0.0804,0.2887,0.171367,31.221,-365.929198,-365.921418,-365.920473,-365.960937,9
66840,CC12C3N4CC1C4C23O,0.4739,74.67,-0.2113,0.0703,0.2816,0.148013,29.891,-401.850038,-401.842679,-401.841734,-401.881331,9
66841,OC12C3C4CC1C4C23O,2.3234,71.31,-0.2239,0.0702,0.2941,0.135937,29.657,-421.736813,-421.729672,-421.728728,-421.767772,9
66842,OC12C3C4OC1C4C23O,1.8483,63.38,-0.2345,0.0638,0.2983,0.111857,28.178,-457.655878,-457.649003,-457.648059,-457.686682,9
66843,OC12C3N4CC1C4C23O,1.1725,67.23,-0.2107,0.0634,0.2741,0.124331,28.733,-437.76791,-437.7609,-437.759955,-437.798807,9
66844,CC12C3C4C1CC2CN34,1.5198,80.68,-0.2276,0.0866,0.3142,0.173629,29.038,-365.966013,-365.959194,-365.95825,-365.996649,9
66845,CC12C3C4C1OC2CN34,1.9717,73.2,-0.2211,0.0651,0.2862,0.149582,27.505,-401.889555,-401.882993,-401.882049,-401.920047,9
66846,CC12C3C4CC1CC2C34,0.2677,84.45,-0.2342,0.0948,0.329,0.185422,29.925,-349.928395,-349.921468,-349.920524,-349.959066,9
66847,CC12C3C4CC1CC2N34,1.871,80.72,-0.2157,0.0841,0.2999,0.173659,29.145,-365.966137,-365.959296,-365.958351,-365.996776,9
66848,CC12C3C4CC1OC2C34,1.9022,76.87,-0.233,0.0768,0.3098,0.161421,28.391,-385.85412,-385.847447,-385.846503,-385.884654,9
66849,CC12C3C4CN1CC2N34,0.6925,77.34,-0.2051,0.0719,0.277,0.16181,28.358,-381.998548,-381.991831,-381.990886,-382.029112,9
66850,CC12C3C4OC1CC2C34,1.5245,76.9,-0.2225,0.0907,0.3133,0.161205,28.538,-385.84745,-385.840752,-385.839807,-385.877991,9
66851,CC12C3C4OC1CN2C34,0.8798,73.21,-0.203,0.0766,0.2796,0.149487,27.671,-401.881906,-401.875357,-401.874413,-401.912335,9
66852,CC12C3CC1C1C(C3)N21,1.5292,80.52,-0.2218,0.0843,0.3062,0.173839,29.073,-365.975803,-365.968978,-365.968034,-366.006429,9
66853,CC12C3CC4C(C1O3)N24,0.4624,73.11,-0.2364,0.0595,0.2959,0.149728,27.561,-401.899144,-401.892559,-401.891615,-401.929654,9
66854,OC12C3C4C1CC2CN34,2.1817,73.21,-0.2253,0.0656,0.2909,0.149964,27.933,-401.88793,-401.881398,-401.880453,-401.918295,9
66855,OC12C3C4C1NC2CN34,1.1199,69.54,-0.2167,0.0716,0.2883,0.138895,26.977,-417.931302,-417.924997,-417.924053,-417.961481,9
66856,OC12C3C4C1OC2CN34,1.3907,65.8,-0.2239,0.0598,0.2837,0.125953,26.324,-437.811069,-437.804849,-437.803905,-437.841216,9
66857,OC12C3C4CC1CC2C34,1.0322,76.92,-0.225,0.0727,0.2978,0.161701,28.862,-385.851326,-385.844656,-385.843712,-385.881766,9
66858,OC12C3C4CC1CC2N34,2.2542,73.36,-0.2132,0.066,0.2792,0.1499,28.081,-401.888598,-401.882003,-401.881059,-401.919023,9
66859,OC12C3C4CC1OC2C34,0.6005,69.42,-0.2359,0.0674,0.3033,0.137815,27.208,-421.776629,-421.770294,-421.769349,-421.806829,9
66860,OC12C3C4OC1CC2C34,1.5289,69.46,-0.2264,0.0616,0.288,0.137471,27.457,-421.768513,-421.762074,-421.761129,-421.798822,9
66861,CC12C3C=C4CC(C13)C24,1.4351,84.8,-0.1914,-0.0153,0.1761,0.160523,29.0,-348.659454,-348.652683,-348.651739,-348.689993,9
66862,CC12C3C=C4CC(C14)N23,0.859,81.57,-0.2077,-0.0311,0.1767,0.148522,28.433,-364.701266,-364.694526,-364.693582,-364.731793,9
66863,CC12C3C=C4CN(C13)C24,1.4456,81.83,-0.1932,-0.0127,0.1805,0.148604,28.717,-364.700206,-364.693328,-364.692383,-364.730835,9
66864,CC12C3N=C4NC(C13)C24,3.9437,76.26,-0.2093,-0.0446,0.1647,0.136758,27.695,-380.741629,-380.735049,-380.734105,-380.772079,9
66865,CC12C3N=C4OC(C13)C24,4.0338,71.44,-0.2078,-0.0541,0.1537,0.123794,27.302,-400.618675,-400.612107,-400.611163,-400.649133,9
66866,OC12C3C=C4CC(C13)C24,0.3496,77.18,-0.1932,-0.0207,0.1725,0.136843,27.91,-384.579429,-384.572961,-384.572017,-384.609651,9
66867,OC12C3C=C4CN(C13)C24,2.7523,79.96,-0.2323,-0.0466,0.1857,0.124574,29.439,-400.727019,-400.719591,-400.718646,-400.758549,9
66868,OC12C3N=C4NC(C13)C24,2.9777,68.6,-0.21,-0.0503,0.1597,0.112976,26.627,-416.659754,-416.653467,-416.652523,-416.6899,9
66869,OC12C3N=C4OC(C13)C24,2.9801,63.84,-0.2096,-0.0601,0.1494,0.1,26.224,-436.536276,-436.530004,-436.52906,-436.566426,9
66870,CC12C3C=C4CC1C4C23,1.5565,84.83,-0.1897,-0.0165,0.1731,0.160597,28.912,-348.658342,-348.651576,-348.650632,-348.688902,9
66871,CC12C3C=C4CC1C4N23,2.2125,80.79,-0.2022,-0.0306,0.1717,0.148915,28.022,-364.703478,-364.696817,-364.695873,-364.734003,9
66872,CC12C3C=C4CN1C4C23,1.6009,82.17,-0.1909,-0.014,0.1769,0.14872,28.493,-364.700562,-364.693697,-364.692753,-364.731264,9
66873,CC12C3N=C4NC1C4C23,3.7071,76.39,-0.208,-0.0457,0.1623,0.136809,27.636,-380.741559,-380.734991,-380.734047,-380.772007,9
66874,CC12C3N=C4OC1C4C23,3.7936,71.63,-0.2071,-0.0552,0.152,0.123821,27.243,-400.618537,-400.61197,-400.611026,-400.649014,9
66875,NC12C3N=C4CC1N4C23,2.7479,71.72,-0.2145,-0.033,0.1815,0.126024,27.208,-396.806903,-396.800405,-396.799461,-396.8373,9
66876,NC12C3N=C4NC1C4C23,3.86,72.97,-0.2047,-0.0432,0.1615,0.125489,27.743,-396.784376,-396.777789,-396.776845,-396.814858,9
66877,OC12C3C=C4CC1C4C23,1.3223,77.3,-0.1903,-0.0201,0.1702,0.137048,27.702,-384.579551,-384.573173,-384.572229,-384.609681,9
66878,OC12C3N=C4CC1N4C23,2.0809,67.98,-0.2148,-0.0385,0.1763,0.113676,25.955,-416.684139,-416.678021,-416.677077,-416.714131,9
66879,OC12C3N=C4NC1C4C23,2.3925,68.94,-0.2094,-0.049,0.1605,0.113313,26.345,-416.662853,-416.656718,-416.655774,-416.692829,9
66880,OC12C3N=C4OC1C4C23,2.4139,64.19,-0.209,-0.0581,0.1509,0.100321,25.952,-436.539114,-436.532978,-436.532034,-436.569119,9
66881,CC12C3C(N=CN13)C2=O,2.9229,68.72,-0.2344,-0.0356,0.1988,0.112896,27.241,-416.781443,-416.774375,-416.77343,-416.812814,9
66882,CC12C3C=CC(C13)C2=O,3.141,76.59,-0.2158,-0.0099,0.2059,0.136449,29.091,-384.688574,-384.681236,-384.680292,-384.720114,9
66883,CC12C3C=CC(N13)C2=O,2.6351,73.09,-0.2212,-0.0301,0.191,0.124684,28.266,-400.731074,-400.723806,-400.722862,-400.762646,9
66884,CC12C3C=CN(C13)C2=O,3.8756,72.5,-0.2191,-0.0197,0.1994,0.124573,28.287,-400.727503,-400.720276,-400.719332,-400.758981,9
66885,CC12C3N=CN(C13)C2=N,1.9249,73.59,-0.2428,-0.0298,0.213,0.12549,27.975,-396.887462,-396.880333,-396.879389,-396.918786,9
66886,CC12C3N=CN(C13)C2=O,3.1831,68.46,-0.2465,-0.0402,0.2062,0.11319,27.139,-416.787261,-416.780191,-416.779247,-416.818683,9
66887,NC12C3N=CN(C13)C2=N,0.9494,69.95,-0.2434,-0.0301,0.2133,0.114783,27.523,-412.932954,-412.926074,-412.92513,-412.963921,9
66888,NC12C3N=CN(C13)C2=O,2.3898,64.95,-0.2434,-0.0394,0.204,0.10247,26.729,-432.832913,-432.82612,-432.825175,-432.863901,9
66889,OC12C3C=CC(C13)C2=O,3.4716,69.15,-0.2142,-0.0156,0.1986,0.112602,28.055,-420.607233,-420.60015,-420.599206,-420.638503,9
66890,OC12C3C=CN(C13)C2=N,1.6232,70.46,-0.2228,-0.0116,0.2112,0.113297,27.846,-416.749076,-416.742191,-416.741246,-416.780031,9
66891,OC12C3C=CN(C13)C2=O,4.0219,65.13,-0.2174,-0.0255,0.1919,0.100848,27.155,-436.646036,-436.639143,-436.638199,-436.677101,9
66892,OC12C3N=CN(C13)C2=N,1.9711,66.41,-0.2454,-0.0337,0.2116,0.101908,26.681,-432.808409,-432.8017,-432.800756,-432.839268,9
66893,OC12C3N=CN(C13)C2=O,2.7418,61.24,-0.2446,-0.0466,0.198,0.089464,25.966,-452.705624,-452.698911,-452.697967,-452.736604,9
66894,CC12C3C=CC1C(=O)C23,3.5304,76.79,-0.2162,-0.0116,0.2046,0.136518,29.075,-384.688696,-384.68144,-384.680496,-384.72012,9
66895,CC12C3C=CC1C(=O)N23,4.2672,72.85,-0.2362,-0.0274,0.2088,0.124703,28.347,-400.734662,-400.727512,-400.726568,-400.76598,9
66896,CC12C3C=CN1C(=O)C23,4.062,72.72,-0.221,-0.0205,0.2005,0.124636,28.291,-400.730552,-400.723441,-400.722497,-400.761819,9
66897,CC12C3N1C=NC2C3=O,3.3211,68.86,-0.2348,-0.037,0.1978,0.113063,27.178,-416.781098,-416.774124,-416.77318,-416.81234,9
66898,CC12C3N=CN1C(=N)C23,2.5165,74.06,-0.2451,-0.0296,0.2155,0.125542,27.979,-396.89008,-396.883012,-396.882068,-396.921323,9
66899,CC12C3N=CN1C(=O)C23,3.5004,68.77,-0.249,-0.0405,0.2085,0.113255,27.138,-416.790218,-416.783251,-416.782306,-416.821459,9
66900,OC12C3C=CC1C(=O)C23,4.0347,69.51,-0.2215,-0.0161,0.2054,0.112938,27.81,-420.608276,-420.601424,-420.60048,-420.639254,9
66901,CC12C3C=CC1C=CC23,0.2206,84.06,-0.2183,0.016,0.2342,0.161373,29.644,-348.758036,-348.751015,-348.750071,-348.788816,9
66902,CC12C3C=CC1N=CN23,2.0536,75.72,-0.2384,-0.0118,0.2266,0.137979,27.962,-380.857497,-380.850646,-380.849702,-380.888211,9
66903,CC12C3N=CN1C=NC23,1.7543,70.76,-0.2306,-0.0276,0.203,0.126399,26.748,-396.905215,-396.898587,-396.897643,-396.935835,9
66904,OC12C3C=CC1C=CC23,1.2805,77.06,-0.2231,0.0135,0.2367,0.137743,28.529,-384.680858,-384.67417,-384.673226,-384.711277,9
66905,CC12C3CC(=CC1=O)C23,3.8318,80.92,-0.2322,-0.0715,0.1607,0.135473,29.398,-384.621443,-384.614045,-384.613101,-384.652992,9
66906,CC12C3CC(=CC1=O)N23,3.6195,77.11,-0.2427,-0.073,0.1697,0.124147,28.299,-400.678879,-400.67167,-400.670726,-400.710301,9
66907,CC12C3N1CC3=CC2=O,2.937,77.86,-0.2352,-0.0814,0.1538,0.123501,28.829,-400.654607,-400.647236,-400.646292,-400.686181,9
66908,CC12C3NC(=CC1=O)C23,4.231,77.32,-0.2363,-0.083,0.1533,0.123391,29.032,-400.640456,-400.633094,-400.63215,-400.671998,9
66909,OC12C3CC(=CC1=O)C23,3.1544,74.34,-0.2404,-0.0783,0.1621,0.112033,27.888,-420.548434,-420.54154,-420.540596,-420.579396,9
66910,OC12C3NC(=CC1=O)C23,3.1834,70.93,-0.2424,-0.0887,0.1538,0.099995,27.488,-436.568042,-436.56119,-436.560246,-436.598985,9
66911,CC12C3CC(C)(C13)C2=O,3.2226,79.79,-0.2282,0.0149,0.2431,0.158176,32.722,-385.876959,-385.868421,-385.867477,-385.909643,9
66912,CC12C3CC(C)(N13)C2=O,2.6645,76.53,-0.2396,-0.0067,0.2329,0.146531,31.851,-401.92774,-401.919284,-401.91834,-401.960454,9
66913,CC12C3CC(O)(C13)C2=O,4.4823,72.67,-0.2319,0.0092,0.2411,0.134655,31.441,-421.798401,-421.790288,-421.789344,-421.830582,9
66914,CC12C3N1CC3(C)C2=O,2.1501,76.19,-0.2287,-0.0024,0.2263,0.146325,31.891,-401.913113,-401.904678,-401.903734,-401.94577,9
66915,CC12C3N1CC3(O)C2=O,3.2561,69.2,-0.231,-0.008,0.223,0.12288,30.535,-437.834537,-437.826562,-437.825618,-437.866656,9
66916,CC12C3OC(C)(C13)C2=O,3.256,72.42,-0.2224,0.0023,0.2248,0.133548,31.533,-421.788583,-421.780204,-421.77926,-421.821231,9
66917,CC12CC3C1C3(O)C2=O,3.411,72.39,-0.2281,0.0077,0.2359,0.134461,31.577,-421.794821,-421.78661,-421.785666,-421.827134,9
66918,CC12NC3C1C3(O)C2=O,3.7725,68.8,-0.2175,0.005,0.2226,0.122875,30.96,-437.824701,-437.816618,-437.815674,-437.856893,9
66919,CC12OC3C1C3(O)C2=O,2.9516,64.97,-0.22,-0.0046,0.2154,0.109833,30.397,-457.705545,-457.697499,-457.696555,-457.737785,9
66920,OC12C3CC(O)(C13)C2=O,4.6089,65.31,-0.2322,0.0015,0.2336,0.110843,30.352,-457.715614,-457.707798,-457.706853,-457.747462,9
66921,CC1(C)C2CC3C2C13O,1.0992,81.27,-0.2362,0.073,0.3092,0.181572,34.919,-387.041507,-387.03288,-387.031936,-387.073758,9
66922,CC1(C)C2OC3C2C13O,0.8616,73.52,-0.2175,0.0655,0.283,0.157192,33.59,-422.956038,-422.947584,-422.94664,-422.98823,9
66923,CC1(C)N2CC3C2C13O,2.1133,77.9,-0.216,0.0683,0.2843,0.169892,34.085,-403.07106,-403.062591,-403.061647,-403.103185,9
66924,CC1(O)C2CC3C2C13O,1.8393,74.13,-0.2273,0.0676,0.2948,0.158107,33.601,-422.969856,-422.961556,-422.960612,-423.001832,9
66925,CC1(O)C2OC3C2C13O,1.986,66.54,-0.2245,0.0576,0.2821,0.133759,32.229,-458.883481,-458.875383,-458.874439,-458.915355,9
66926,CC12C3C(CN13)C2(C)C,1.6562,84.9,-0.2302,0.0819,0.312,0.193466,35.235,-367.158875,-367.150061,-367.149117,-367.191367,9
66927,CC12C3C(CN13)C2(C)O,2.8996,78.05,-0.2303,0.0675,0.2978,0.169814,34.075,-403.091107,-403.082537,-403.081593,-403.12337,9
66928,CC12C3CC(C13)C2(C)C,0.2798,88.68,-0.2386,0.0881,0.3266,0.205167,36.067,-351.119174,-351.110277,-351.109333,-351.151657,9
66929,CC12C3CC(C13)C2(C)O,1.0177,81.74,-0.237,0.0774,0.3144,0.18138,35.024,-387.046738,-387.038015,-387.037071,-387.079108,9
66930,CC12C3CC(N13)C2(C)C,1.6559,84.74,-0.2345,0.0834,0.3179,0.193825,35.12,-367.171625,-367.162823,-367.161879,-367.204107,9
66931,CC12C3CC(N13)C2(C)O,2.6347,77.9,-0.2351,0.0711,0.3062,0.169847,34.147,-403.097041,-403.088376,-403.087432,-403.129451,9
66932,CC12C3CN(C13)C2(C)C,1.6821,85.09,-0.2172,0.087,0.3041,0.193491,35.274,-367.14942,-367.140658,-367.139714,-367.181803,9
66933,CC12C3OC(C13)C2(C)C,1.7973,80.95,-0.2226,0.0785,0.3012,0.18071,34.814,-387.034864,-387.026096,-387.025152,-387.067339,9
66934,CC12C3OC(C13)C2(C)O,0.7852,74.01,-0.2218,0.0697,0.2916,0.157085,33.658,-422.961159,-422.952623,-422.951679,-422.993463,9
66935,CC12C3C(CN13)C21CC1,1.5746,82.62,-0.2277,0.0908,0.3185,0.171359,31.485,-365.932748,-365.925005,-365.92406,-365.964437,9
66936,CC12C3C(CN13)C21CN1,1.7437,78.94,-0.2349,0.0722,0.3071,0.16028,30.51,-381.976482,-381.968896,-381.967952,-382.008091,9
66937,CC12C3C(CN13)C21CO1,2.3951,75.22,-0.2395,0.0876,0.3271,0.147581,29.744,-401.860542,-401.85305,-401.852106,-401.89213,9
66938,CC12C3CC(C13)C21CC1,0.3818,86.36,-0.2321,0.094,0.3261,0.183027,32.353,-349.892734,-349.884885,-349.883941,-349.924456,9
66939,CC12C3CC(C13)C21CO1,1.7081,78.89,-0.242,0.098,0.34,0.159144,30.69,-385.818038,-385.810413,-385.809468,-385.849687,9
66940,CC12C3CC(N13)C21CC1,1.6248,82.5,-0.2278,0.0856,0.3134,0.171597,31.43,-365.944617,-365.936856,-365.935911,-365.976348,9
66941,CC12C3CC(N13)C21CN1,2.5632,78.9,-0.226,0.0691,0.2951,0.160406,30.499,-381.985208,-381.977599,-381.976655,-382.016855,9
66942,CC12C3CC(N13)C21CO1,2.8781,75.25,-0.2406,0.0795,0.3201,0.147634,29.779,-401.867938,-401.86041,-401.859466,-401.899571,9
66943,CC12C3CN(C13)C21CC1,1.7803,82.68,-0.218,0.0902,0.3082,0.17124,31.582,-365.923145,-365.915426,-365.914482,-365.954752,9
66944,CC12C3OC(C13)C21CC1,1.8512,78.81,-0.2232,0.0803,0.3035,0.158668,31.016,-385.804335,-385.796645,-385.795701,-385.836056,9
66945,CC12C3OC(C13)C21CN1,2.4581,75.04,-0.2217,0.0669,0.2885,0.14758,30.048,-401.844836,-401.837325,-401.836381,-401.876428,9
66946,CC12C3OC(C13)C21CO1,1.3263,71.27,-0.2279,0.0693,0.2972,0.134769,29.356,-421.727417,-421.719962,-421.719018,-421.759047,9
66947,OC12C3CC(C13)C21CC1,1.3857,79.0,-0.2272,0.0692,0.2964,0.159556,31.062,-385.814935,-385.807454,-385.80651,-385.846306,9
66948,OC12C3CC(C13)C21CN1,0.9354,75.23,-0.2289,0.0523,0.2812,0.148436,30.132,-401.855806,-401.848461,-401.847517,-401.887105,9
66949,OC12C3CC(C13)C21CO1,0.9487,71.44,-0.234,0.0739,0.3079,0.135731,29.335,-421.739962,-421.732749,-421.731805,-421.771205,9
66950,OC12C3CN(C13)C21CC1,0.9975,75.41,-0.2208,0.0641,0.2849,0.147756,30.259,-401.844484,-401.837147,-401.836202,-401.875726,9
66951,OC12C3OC(C13)C21CC1,2.6349,71.56,-0.2251,0.0588,0.2839,0.135219,29.672,-421.725527,-421.718244,-421.7173,-421.75684,9
66952,OC12C3OC(C13)C21CN1,2.3587,67.8,-0.2241,0.0424,0.2665,0.12407,28.75,-437.765287,-437.758148,-437.757204,-437.796511,9
66953,OC12C3OC(C13)C21CO1,0.9392,63.94,-0.2315,0.0552,0.2867,0.111354,27.973,-457.648561,-457.641544,-457.6406,-457.679736,9
66954,CC12C3C(CN13)C2C#C,1.0525,81.61,-0.2347,0.0463,0.281,0.147005,31.456,-364.71433,-364.706375,-364.705431,-364.746429,9
66955,CC12C3C(CN13)C2C#N,2.8499,76.26,-0.2553,0.0262,0.2814,0.136757,29.338,-380.822107,-380.814519,-380.813574,-380.85404,9
66956,CC12C3CC(C13)C2C#C,0.834,84.9,-0.2423,0.0462,0.2885,0.15884,32.272,-348.676136,-348.668081,-348.667137,-348.708298,9
66957,CC12C3CC(C13)C2C#N,4.2712,79.4,-0.2643,0.0258,0.2901,0.148615,30.162,-364.784971,-364.777277,-364.776333,-364.816974,9
66958,CC12C3CC(C1C#C)N23,1.2397,80.82,-0.246,0.0372,0.2832,0.147357,31.34,-364.727605,-364.719627,-364.718683,-364.759811,9
66959,CC12C3CC(C1C#N)N23,2.3842,75.56,-0.2634,0.0157,0.2791,0.137084,29.259,-380.834996,-380.82738,-380.826436,-380.867028,9
66960,CC12C3CN(C13)C2C#C,1.9692,81.33,-0.2248,0.0278,0.2527,0.147025,31.479,-364.702143,-364.694197,-364.693253,-364.73423,9
66961,CC12C3CN(C13)C2C#N,4.3969,75.82,-0.246,0.0062,0.2522,0.136754,29.404,-380.808823,-380.801234,-380.80029,-380.84074,9
66962,CC12C3NC(C13)C2C#N,5.5272,75.99,-0.2303,0.025,0.2553,0.137119,29.503,-380.814086,-380.806503,-380.805559,-380.846021,9
66963,CC12C3OC(C13)C2C#C,2.0857,77.49,-0.2302,0.0381,0.2683,0.134416,30.917,-384.587647,-384.579762,-384.578818,-384.619794,9
66964,CC12C3OC(C13)C2C#N,5.2129,72.06,-0.2506,0.0165,0.2672,0.124201,28.805,-400.695545,-400.688036,-400.687092,-400.727493,9
66965,NC12C3CN(C13)C2C#N,5.4609,72.16,-0.2393,0.01,0.2493,0.125385,29.483,-396.850974,-396.843276,-396.842332,-396.883244,9
66966,NC12C3NC(C13)C2C#N,6.6072,72.45,-0.2223,0.0287,0.251,0.125805,29.549,-396.855907,-396.848269,-396.847325,-396.888006,9
66967,NC12C3OC(C13)C2C#N,6.2244,68.54,-0.2404,0.0201,0.2605,0.112904,28.852,-416.737493,-416.729946,-416.729002,-416.769554,9
66968,OC12C3CC(C13)C2C#C,0.9082,77.38,-0.2394,0.0423,0.2817,0.135294,31.044,-384.597963,-384.590267,-384.589323,-384.629766,9
66969,OC12C3CC(C13)C2C#N,3.3455,72.02,-0.2629,0.0219,0.2848,0.1251,28.88,-400.706386,-400.699082,-400.698137,-400.737993,9
66970,OC12C3CN(C13)C2C#C,2.2095,74.04,-0.2236,0.0228,0.2464,0.123489,30.212,-400.623288,-400.615723,-400.614779,-400.654983,9
66971,OC12C3CN(C13)C2C#N,3.5567,68.65,-0.2453,0.0012,0.2465,0.113179,28.119,-416.729567,-416.722373,-416.721429,-416.761081,9
66972,OC12C3NC(C13)C2C#N,4.5272,68.65,-0.2323,0.0212,0.2535,0.113576,28.213,-416.73528,-416.728096,-416.727152,-416.766815,9
66973,OC12C3OC(C13)C2C#C,0.8546,70.01,-0.2247,0.0342,0.2589,0.110877,29.664,-420.508526,-420.501022,-420.500078,-420.540285,9
66974,OC12C3OC(C13)C2C#N,3.9951,64.74,-0.2462,0.0126,0.2588,0.10065,27.512,-436.616021,-436.608914,-436.60797,-436.647559,9
66975,CC12C3C(CN13)C2C=O,2.0598,76.84,-0.2493,-0.0245,0.2247,0.147099,30.248,-401.892784,-401.884872,-401.883928,-401.925319,9
66976,CC12C3CC(C13)C2C=O,2.8356,79.1,-0.2349,-0.0209,0.214,0.158739,31.083,-385.850507,-385.842462,-385.841518,-385.88311,9
66977,CC12C3CC(C13)N2C=O,4.1385,77.05,-0.228,0.0201,0.2481,0.147774,30.064,-401.913129,-401.90536,-401.904416,-401.945326,9
66978,CC12C3CC(C1C=O)N23,1.6973,75.3,-0.2376,-0.0302,0.2074,0.147315,30.147,-401.902231,-401.89427,-401.893326,-401.934841,9
66979,CC12C3CN(C13)C2C=O,3.6724,75.72,-0.2296,-0.0284,0.2012,0.147009,30.267,-401.875927,-401.868042,-401.867098,-401.908298,9
66980,CC12C3OC(C13)C2C=O,3.4025,71.85,-0.2343,-0.0282,0.2061,0.134441,29.832,-421.764536,-421.756611,-421.755667,-421.797449,9
66981,OC12C3CC(C13)C2C=O,3.0414,72.33,-0.2383,-0.0295,0.2089,0.135224,29.959,-421.771148,-421.763387,-421.762443,-421.803884,9
66982,OC12C3CN(C13)C2C=O,2.9633,68.69,-0.2309,-0.0328,0.1981,0.123476,29.01,-437.796794,-437.789268,-437.788324,-437.828858,9
66983,OC12C3OC(C13)C2C=O,2.5595,64.77,-0.2357,-0.0316,0.2042,0.110883,28.559,-457.684834,-457.6773,-457.676355,-457.717346,9
66984,CC12C3CC(CC13)C2=O,3.0616,78.05,-0.2289,-0.0033,0.2256,0.161658,29.634,-385.929448,-385.92208,-385.921136,-385.960976,9
66985,CC12C3CC(CN13)C2=O,2.2924,74.5,-0.2369,-0.0187,0.2182,0.149795,28.844,-401.967408,-401.960148,-401.959204,-401.998901,9
66986,CC12C3CC(OC13)C2=O,2.9546,70.61,-0.2231,-0.0176,0.2056,0.137226,28.352,-421.840218,-421.833018,-421.832073,-421.871724,9
66987,CC12C3OC(OC13)C2=O,2.8797,62.91,-0.2298,-0.0302,0.1996,0.112934,26.914,-457.754354,-457.747369,-457.746425,-457.785777,9
66988,OC12C3CC(CC13)C2=O,2.4595,70.81,-0.2414,-0.0157,0.2257,0.137925,28.471,-421.848602,-421.84157,-421.840626,-421.879759,9
66989,OC12C3CC(OC13)C2=O,2.1681,63.45,-0.2325,-0.0297,0.2028,0.113397,27.235,-457.757679,-457.750784,-457.74984,-457.788842,9
66990,OC12C3OC(OC13)C2=O,1.2596,55.71,-0.241,-0.0432,0.1978,0.088996,25.84,-493.669405,-493.662717,-493.661773,-493.700475,9
66991,CC12C3C(CN13)CC2=O,3.0826,75.65,-0.2378,-0.0235,0.2143,0.148529,29.582,-401.937368,-401.929919,-401.928975,-401.969005,9
66992,CC12C3C(CN13)NC2=O,3.5917,71.98,-0.2417,0.007,0.2488,0.137838,28.749,-418.002133,-417.994929,-417.993985,-418.033445,9
66993,CC12C3C(CN13)OC2=N,2.7087,73.17,-0.2456,0.0099,0.2555,0.137537,28.519,-417.979604,-417.972468,-417.971523,-418.010871,9
66994,CC12C3C(CN13)OC2=O,3.6003,67.95,-0.2614,-0.0076,0.2537,0.125305,27.597,-437.880452,-437.873425,-437.87248,-437.911711,9
66995,CC12C3CC(CC1=O)C23,3.168,78.8,-0.2296,-0.0068,0.2227,0.16041,30.347,-385.901491,-385.893936,-385.892992,-385.933199,9
66996,CC12C3CC(CC1=O)N23,2.351,75.34,-0.2427,-0.0205,0.2223,0.148609,29.593,-401.946196,-401.938704,-401.937759,-401.977919,9
66997,CC12C3CC(NC1=O)C23,3.7392,75.13,-0.2334,0.0256,0.259,0.149767,29.502,-401.966911,-401.959603,-401.958658,-401.99829,9
66998,CC12C3CC(OC1=N)C23,3.068,76.4,-0.248,0.0283,0.2762,0.149472,29.259,-401.944567,-401.937326,-401.936382,-401.975908,9
66999,CC12C3CC(OC1=O)C23,4.463,71.11,-0.2567,0.0114,0.2682,0.137302,28.306,-421.846434,-421.839309,-421.838364,-421.877761,9
67000,CC12C3CN(CC1=O)C23,2.4692,75.28,-0.219,-0.0139,0.2051,0.148688,29.46,-401.930352,-401.922915,-401.921971,-401.96201,9
67001,CC12C3OC(CC1=O)C23,3.2123,71.42,-0.2357,-0.0129,0.2228,0.135912,29.066,-421.817365,-421.809982,-421.809037,-421.849025,9
67002,NC12C3CC(OC1=O)C23,3.4006,67.42,-0.2456,0.0092,0.2548,0.126504,27.877,-437.890628,-437.883662,-437.882718,-437.921752,9
67003,OC12C3CC(CC1=O)C23,2.8114,71.96,-0.2411,-0.0203,0.2208,0.136808,29.007,-421.824007,-421.81687,-421.815926,-421.855292,9
67004,OC12C3CC(NC1=O)C23,3.5808,68.07,-0.2456,0.016,0.2616,0.126068,28.302,-437.889161,-437.88224,-437.881295,-437.920093,9
67005,OC12C3CC(OC1=N)C23,2.5093,69.39,-0.243,0.0174,0.2604,0.125749,28.057,-437.867045,-437.860182,-437.859238,-437.897966,9
67006,OC12C3CC(OC1=O)C23,3.4667,64.11,-0.2573,-0.0001,0.2572,0.113522,27.127,-457.767208,-457.760436,-457.759492,-457.798141,9
67007,OC12C3CN(CC1=O)C23,1.6489,68.53,-0.224,-0.0272,0.1968,0.125033,28.146,-437.851458,-437.84444,-437.843495,-437.882661,9
67008,OC12C3OC(CC1=O)C23,2.4205,64.51,-0.2326,-0.0269,0.2057,0.112278,27.752,-457.738377,-457.731413,-457.730469,-457.769565,9
67009,CC12C3CC1(C)C(=O)C23,3.5811,79.8,-0.2285,0.0137,0.2422,0.158316,32.587,-385.877105,-385.868585,-385.867641,-385.909882,9
67010,CC12C3CC1(C)C(=O)N23,4.4178,75.66,-0.2396,0.0081,0.2477,0.146595,31.773,-401.92527,-401.916891,-401.915947,-401.957907,9
67011,CC12C3CC1(O)C(=N)N23,2.0341,74.03,-0.2539,0.0183,0.2721,0.135637,31.136,-417.95418,-417.946133,-417.945189,-417.986386,9
67012,CC12C3CC1(O)C(=O)C23,3.0026,72.8,-0.2396,0.0071,0.2466,0.135181,30.981,-421.804275,-421.796257,-421.795313,-421.836507,9
67013,CC12C3CC1(O)C(=O)N23,3.23,68.76,-0.2478,0.0013,0.2491,0.123248,30.325,-437.85112,-437.843151,-437.842207,-437.883355,9
67014,CC12C3N1CC2(C)C3=O,2.7665,76.11,-0.2288,-0.0033,0.2255,0.146501,31.763,-401.913476,-401.905081,-401.904137,-401.946161,9
67015,CC12C3N1CC2(O)C3=O,1.7557,69.38,-0.2382,-0.0106,0.2275,0.123362,30.126,-437.840352,-437.832477,-437.831533,-437.872466,9
67016,CC12C3NC1(C)C(=O)C23,2.7528,76.18,-0.2162,0.0055,0.2217,0.14688,31.876,-401.914551,-401.906159,-401.905215,-401.947261,9
67017,CC12C3OC1(C)C(=O)C23,3.726,72.41,-0.2232,0.0016,0.2249,0.13377,31.381,-421.788974,-421.780632,-421.779687,-421.82168,9
67018,CC12CC3C(C1=O)C23O,2.2339,72.37,-0.2331,0.0066,0.2397,0.134565,31.489,-421.794304,-421.786083,-421.785139,-421.826795,9
67019,CC12NC3C(C1=O)C23O,4.8823,68.88,-0.2224,0.0051,0.2275,0.12325,30.681,-437.82452,-437.81653,-437.815585,-437.856758,9
67020,OC12C3CC1(O)C(=O)C23,3.1809,65.34,-0.2417,0.0007,0.2424,0.111517,29.796,-457.720146,-457.712501,-457.711557,-457.751946,9
67021,CC12C3C=CC1(C)CN23,1.6163,82.87,-0.2213,0.0073,0.2286,0.171147,32.509,-365.980422,-365.972405,-365.971461,-366.012166,9
67022,CC12C3C=CC1(O)CN23,2.2974,75.89,-0.225,-0.0027,0.2223,0.147593,31.257,-401.906537,-401.898825,-401.897881,-401.938033,9
67023,CC12C3CC1(C)C=CC23,0.5323,86.51,-0.2157,0.0226,0.2384,0.182884,33.256,-349.94067,-349.932549,-349.931604,-349.972481,9
67024,CC12C3CC1(C)N=CN23,2.0068,78.23,-0.2393,-0.0014,0.238,0.159589,31.393,-382.045456,-382.037604,-382.03666,-382.07713,9
67025,CC12C3CC1(O)C=CC23,0.8746,79.33,-0.2226,0.0178,0.2404,0.159079,32.214,-385.865744,-385.857749,-385.856805,-385.897585,9
67026,CC12C3OC1(C)C=CC23,1.6444,79.31,-0.2205,0.0075,0.2279,0.158447,32.086,-385.860525,-385.852581,-385.851636,-385.892244,9
67027,CC12CC3C(C=C1)C23O,0.873,79.33,-0.2195,0.02,0.2395,0.15948,31.982,-385.863854,-385.856097,-385.855153,-385.895308,9
67028,CC12NC3C(C=C1)C23O,1.4042,75.72,-0.2115,0.0138,0.2253,0.14785,31.435,-401.894545,-401.886887,-401.885942,-401.925926,9
67029,CC12OC3C(C=C1)C23O,2.0729,72.41,-0.2266,0.0026,0.2292,0.134876,30.915,-421.78261,-421.774988,-421.774044,-421.814012,9
67030,OC12C3CC1(O)C=CC23,0.209,72.01,-0.2304,0.0104,0.2408,0.135991,30.698,-421.789681,-421.782217,-421.781273,-421.8209,9
67031,CC12C3CC1(C)CCC23,0.3265,88.42,-0.238,0.0834,0.3214,0.207132,34.472,-351.155251,-351.146823,-351.145879,-351.187362,9
67032,CC12C3CC1(C)CCN23,1.425,84.81,-0.2288,0.08,0.3088,0.19523,33.684,-367.196047,-367.187731,-367.186787,-367.228106,9
67033,CC12C3CC1(C)COC23,1.7944,81.1,-0.221,0.0805,0.3015,0.182925,33.026,-387.072655,-387.064394,-387.06345,-387.104749,9
67034,CC12C3CC1(C)OCC23,1.5227,81.5,-0.2305,0.0876,0.3181,0.182891,33.08,-387.078883,-387.070638,-387.069694,-387.110941,9
67035,CC12C3CC1(O)CCC23,0.9758,81.31,-0.235,0.0751,0.3102,0.183303,33.483,-387.081491,-387.073192,-387.072247,-387.113592,9
67036,CC12C3CC1(O)CCN23,1.9588,77.71,-0.2298,0.0695,0.2993,0.171552,32.606,-403.121017,-403.112898,-403.111953,-403.152957,9
67037,CC12C3CC1(O)COC23,2.3702,74.02,-0.226,0.0617,0.2876,0.159298,31.872,-422.997431,-422.989416,-422.988472,-423.029361,9
67038,CC12C3CCC1(C)CN23,1.8042,84.63,-0.2166,0.0786,0.2952,0.195344,33.742,-367.195147,-367.186793,-367.185849,-367.227258,9
67039,CC12C3CCC1(C)OC23,1.7369,81.02,-0.2175,0.0859,0.3033,0.182705,33.245,-387.076824,-387.068511,-387.067567,-387.108981,9
67040,CC12C3CCC1(O)CN23,2.3049,77.63,-0.2155,0.0673,0.2828,0.171525,32.732,-403.120553,-403.112352,-403.111408,-403.152604,9
67041,CC12C3COC1(C)CN23,0.9187,77.69,-0.2263,0.0834,0.3097,0.171149,32.301,-403.116863,-403.108731,-403.107787,-403.148859,9
67042,CC12C3OC1(C)COC23,2.4793,73.85,-0.2119,0.076,0.2879,0.158448,31.735,-422.989073,-422.980979,-422.980035,-423.021136,9
67043,CC12CC3C(CC1)C23O,1.2865,80.99,-0.2354,0.0693,0.3047,0.183488,33.365,-387.076529,-387.068377,-387.067433,-387.108387,9
67044,CC12CC3C(CO1)C23O,1.0152,74.07,-0.2249,0.0685,0.2934,0.159275,31.939,-422.999196,-422.99125,-422.990305,-423.030959,9
67045,CC12CC3C(OC1)C23O,1.0976,73.78,-0.2205,0.0637,0.2842,0.159306,31.887,-422.993234,-422.985273,-422.984329,-423.025029,9
67046,CC12CCC3C(O1)C23O,0.9608,73.69,-0.2188,0.0635,0.2823,0.159187,32.005,-422.9975,-422.989549,-422.988604,-423.029296,9
67047,CC12COC3C(N1)C23O,1.5922,70.27,-0.2067,0.0617,0.2684,0.147956,31.109,-439.032634,-439.024821,-439.023877,-439.064345,9
67048,CC12COC3C(O1)C23O,2.2183,66.72,-0.2161,0.0592,0.2753,0.134824,30.572,-458.908755,-458.900983,-458.900039,-458.940489,9
67049,OC12C3CC1(O)CCC23,1.9779,73.77,-0.226,0.0644,0.2904,0.159831,32.226,-423.003015,-422.995059,-422.994115,-423.034781,9
67050,OC12C3CC1(O)COC23,2.5918,66.72,-0.2311,0.0532,0.2843,0.135729,30.67,-458.917321,-458.909618,-458.908674,-458.948937,9
67051,CC12C3CC1(C3)CC2=O,2.613,81.07,-0.235,-0.0204,0.2147,0.158525,31.342,-385.792976,-385.78522,-385.784276,-385.824773,9
67052,CC12C3CC1(C3)NC2=O,3.1916,77.28,-0.2402,0.0018,0.2421,0.147827,30.331,-401.849028,-401.841569,-401.840625,-401.880478,9
67053,CC12C3CC1(C3)OC2=N,2.4964,78.21,-0.2535,0.009,0.2625,0.147259,30.446,-401.820777,-401.813323,-401.812379,-401.852178,9
67054,CC12C3CC1(C3)OC2=O,4.0999,72.92,-0.2574,-0.0089,0.2485,0.135188,29.497,-421.724011,-421.716668,-421.715724,-421.755404,9
67055,CC12C3CC1(CC2=O)O3,3.6027,77.35,-0.2487,-0.0589,0.1898,0.135046,31.258,-421.891143,-421.882695,-421.881751,-421.924568,9
67056,CC12N3CC1(C3)CC2=O,2.9104,77.66,-0.2209,-0.0338,0.1871,0.146495,30.892,-401.811127,-401.803355,-401.802411,-401.843019,9
67057,CC12N3CC1(C3)NC2=O,3.215,74.34,-0.2276,-0.0153,0.2123,0.135523,30.031,-417.867613,-417.860057,-417.859113,-417.899284,9
67058,CC12N3CC1(C3)OC2=N,2.2309,75.34,-0.2351,-0.0112,0.2239,0.134906,30.285,-417.840422,-417.832816,-417.831872,-417.872069,9
67059,CC12N3CC1(C3)OC2=O,3.3041,70.07,-0.2427,-0.0274,0.2153,0.122848,29.319,-437.743153,-437.735667,-437.734723,-437.774789,9
67060,NC12C3CC1(C3)OC2=N,2.0641,82.12,-0.2083,-0.0238,0.1845,0.137063,31.786,-418.033036,-418.02492,-418.023975,-418.065634,9
67061,NC12C3CC1(C3)OC2=O,3.3348,73.16,-0.2242,-0.0433,0.1809,0.121914,32.512,-437.881862,-437.872593,-437.871649,-437.917299,9
67062,OC12C3CC1(C3)CC2=O,3.6409,73.88,-0.233,-0.0263,0.2067,0.134858,30.193,-421.719397,-421.711895,-421.710951,-421.750938,9
67063,OC12C3CC1(C3)NC2=N,2.7661,75.61,-0.2287,0.0017,0.2304,0.136263,30.119,-417.873651,-417.866272,-417.865328,-417.905033,9
67064,OC12C3CC1(C3)NC2=O,2.9209,70.35,-0.2334,-0.0103,0.2231,0.124235,29.147,-437.777861,-437.770646,-437.769702,-437.809126,9
67065,OC12C3CC1(C3)OC2=N,1.4086,71.32,-0.2388,-0.0033,0.2355,0.12333,29.426,-437.749043,-437.741561,-437.740617,-437.780945,9
67066,OC12C3CC1(C3)OC2=O,3.5776,65.97,-0.2623,-0.012,0.2503,0.111523,28.372,-457.651152,-457.643992,-457.643048,-457.682422,9
67067,OC12C3CC1(CC2=O)N3,0.9172,70.42,-0.2299,-0.0345,0.1955,0.123558,29.583,-437.748399,-437.740997,-437.740053,-437.779847,9
67068,OC12C3CC1(CC2=O)O3,2.1196,66.58,-0.2467,-0.0444,0.2023,0.110415,28.742,-457.622349,-457.61521,-457.614266,-457.653567,9
67069,CC12C3CC1(CC23)C#C,0.8769,86.78,-0.2373,0.0391,0.2764,0.158694,32.7,-348.680993,-348.67279,-348.671846,-348.713278,9
67070,CC12C3CC1(CC23)C#N,4.274,80.93,-0.2598,0.0181,0.2779,0.14858,30.514,-364.788722,-364.780904,-364.779959,-364.820812,9
67071,CC12C3CC1(CN23)C#C,1.2915,82.99,-0.2322,0.0297,0.2619,0.146928,31.865,-364.721579,-364.713484,-364.71254,-364.753834,9
67072,CC12C3CC1(CN23)C#N,2.9762,77.31,-0.2559,0.0078,0.2637,0.136729,29.728,-380.828122,-380.8204,-380.819456,-380.860185,9
67073,CC12C3CC1(NC23)C#N,4.6368,77.27,-0.2456,0.0066,0.2522,0.136994,29.797,-380.823255,-380.815565,-380.814621,-380.85528,9
67074,CC12C3CC1(OC23)C#C,2.0962,79.19,-0.2331,0.0163,0.2494,0.134229,31.315,-384.591892,-384.583903,-384.582958,-384.624095,9
67075,CC12C3CC1(OC23)C#N,4.7398,73.45,-0.2544,-0.0066,0.2479,0.123898,29.273,-400.695871,-400.688234,-400.68729,-400.727894,9
67076,NC12C3CC1(NC23)C#N,3.8823,74.78,-0.2399,0.0066,0.2465,0.126324,29.369,-396.869731,-396.862327,-396.861383,-396.901397,9
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67098,CC12C3CC11CCC2C31,0.2464,86.28,-0.2568,0.0905,0.3473,0.184619,30.378,-349.886639,-349.879456,-349.878511,-349.917612,9
67099,CC12C3CC11CCC2N31,1.8307,82.43,-0.2244,0.088,0.3124,0.172688,29.835,-365.927256,-365.920085,-365.91914,-365.958299,9
67100,CC12C3CC11CCN2C31,1.456,82.23,-0.213,0.086,0.2989,0.172759,29.743,-365.917363,-365.910258,-365.909314,-365.948299,9
67101,CC12C3CC11COC2C31,1.607,78.86,-0.2351,0.0931,0.3281,0.160734,28.83,-385.802514,-385.795596,-385.794652,-385.833319,9
67102,CC12C3CC11OCC2C31,1.465,78.62,-0.2251,0.0906,0.3158,0.160271,29.062,-385.797778,-385.790812,-385.789868,-385.828623,9
67103,CC12C3CCC11CN2C31,1.9351,82.31,-0.2172,0.0842,0.3014,0.172744,29.782,-365.915846,-365.908709,-365.907765,-365.946839,9
67104,CC12C3CCC11OC2C31,2.0938,78.15,-0.2265,0.0794,0.306,0.160101,29.353,-385.792565,-385.785527,-385.784583,-385.823469,9
67105,CC12C3COC11CN2C31,1.0328,74.89,-0.2349,0.0815,0.3164,0.148332,28.456,-401.827476,-401.820549,-401.819605,-401.858355,9
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67110,OC12C3CC11CCC2C31,1.2022,78.92,-0.2562,0.0796,0.3358,0.161283,29.116,-385.81397,-385.807085,-385.806141,-385.844674,9
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67114,OC12C3CCC11OC2C31,2.9672,70.89,-0.2267,0.0709,0.2977,0.136668,28.087,-421.716279,-421.709529,-421.708585,-421.746936,9
67115,OC12C3NC11COC2C31,2.332,67.69,-0.2348,0.0636,0.2984,0.125804,26.815,-437.756282,-437.749866,-437.748922,-437.786638,9
67116,OC12C3OC11COC2C31,1.4869,63.57,-0.2283,0.061,0.2893,0.112404,26.692,-457.626555,-457.620034,-457.61909,-457.657064,9
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67127,NC12C3CCN=C1OC23,3.2107,71.91,-0.2203,-0.0291,0.1912,0.137469,29.206,-417.913762,-417.906615,-417.905671,-417.944809,9
67128,OC12C3CC1=CCCC23,0.8694,81.39,-0.2256,-0.0109,0.2147,0.160727,30.595,-385.822856,-385.815529,-385.814585,-385.853975,9
67129,OC12C3CC1=CCOC23,1.8532,74.1,-0.2342,-0.0263,0.2079,0.13668,29.12,-421.735726,-421.728647,-421.727703,-421.766667,9
67130,OC12C3CCN=C1NC23,2.7373,72.96,-0.2244,-0.0337,0.1907,0.137329,29.08,-417.904363,-417.897317,-417.896372,-417.935284,9
67131,OC12C3CCN=C1OC23,2.7221,68.51,-0.2282,-0.0348,0.1933,0.124801,28.307,-437.789771,-437.782831,-437.781887,-437.820647,9
67132,CC12C3CC(C1=O)C23O,4.2148,72.78,-0.2324,0.0078,0.2402,0.134978,31.186,-421.793156,-421.785016,-421.784072,-421.825567,9
67133,CC12C3CC1C(=O)C23C,3.6014,80.2,-0.2287,0.0148,0.2435,0.158608,32.419,-385.876319,-385.867822,-385.866878,-385.909074,9
67134,CC12C3CC1C(=O)C23O,3.7293,73.11,-0.2283,0.008,0.2363,0.134885,31.265,-421.79502,-421.786839,-421.785895,-421.827432,9
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67143,CC12C3OC1C(=O)C23C,3.9011,72.6,-0.2229,0.0013,0.2242,0.13407,31.194,-421.783601,-421.775219,-421.774275,-421.816441,9
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67145,OC12C3CC1C(=O)C23O,2.4427,65.56,-0.2335,0.0008,0.2344,0.110989,30.249,-457.710934,-457.702962,-457.702018,-457.7432,9
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67147,OC12C3OC1C(=O)C23O,3.4618,58.36,-0.2316,-0.0088,0.2229,0.087013,28.57,-493.619391,-493.611861,-493.610917,-493.651244,9
67148,CC12C3CC1C(=O)C2C3,3.2988,79.07,-0.2325,-0.0136,0.2189,0.159987,30.392,-385.876904,-385.869286,-385.868342,-385.908689,9
67149,CC12C3CC1C(=O)C2O3,3.7133,71.95,-0.2295,-0.0297,0.1997,0.135898,28.877,-421.792854,-421.785459,-421.784515,-421.824552,9
67150,CC12C3CC1C(=O)N2C3,4.153,75.36,-0.2298,-0.0045,0.2253,0.148787,29.222,-401.927229,-401.919895,-401.918951,-401.958667,9
67151,CC12C3CN1C(=N)C2O3,3.2109,73.77,-0.2318,-0.0091,0.2227,0.136738,28.671,-417.941476,-417.934228,-417.933284,-417.97288,9
67152,CC12C3CN1C(=O)C2N3,4.8346,71.81,-0.2301,-0.0138,0.2163,0.137045,28.816,-417.956142,-417.948868,-417.947924,-417.987549,9
67153,CC12C3CN1C(=O)C2O3,4.0392,68.55,-0.2341,-0.0257,0.2084,0.124482,27.792,-437.839206,-437.832085,-437.831141,-437.870546,9
67154,CC12C3CN1CC2C3=O,1.9335,75.3,-0.2258,-0.0227,0.2031,0.148286,29.538,-401.909274,-401.901825,-401.900881,-401.940904,9
67155,OC12C3CC1C(=O)C2C3,2.0187,71.63,-0.2344,-0.0189,0.2154,0.136258,29.316,-421.798442,-421.791096,-421.790152,-421.829969,9
67156,OC12C3CC1C(=O)C2N3,4.3246,68.18,-0.222,-0.0221,0.1999,0.124852,28.673,-437.830556,-437.823372,-437.822427,-437.86193,9
67157,OC12C3CC1C(=O)C2O3,3.4693,64.72,-0.2334,-0.0334,0.2,0.112328,27.623,-457.714151,-457.707129,-457.706185,-457.745457,9
67158,CC12C3CC(=O)C1CN23,1.649,74.86,-0.2346,-0.0174,0.2172,0.148521,29.677,-401.936706,-401.929205,-401.92826,-401.968484,9
67159,CC12C3CC(=O)C1OC23,3.7311,71.38,-0.2364,-0.0244,0.212,0.136208,28.932,-421.810359,-421.802981,-421.802037,-421.842108,9
67160,CC12C3CC1C(=N)OC23,3.2118,76.67,-0.2416,0.0269,0.2685,0.149441,29.29,-401.939577,-401.932261,-401.931316,-401.971081,9
67161,CC12C3CC1C(=O)CC23,3.1285,78.68,-0.2316,-0.0081,0.2234,0.16042,30.391,-385.898805,-385.891215,-385.890271,-385.930618,9
67162,CC12C3CC1C(=O)CN23,2.5803,75.18,-0.2324,-0.0158,0.2166,0.148517,29.585,-401.93736,-401.929924,-401.92898,-401.969022,9
67163,CC12C3CC1C(=O)NC23,3.9417,75.34,-0.2278,0.0299,0.2577,0.149559,29.827,-401.963115,-401.955677,-401.954733,-401.994642,9
67164,CC12C3CC1C(=O)OC23,4.5714,71.25,-0.2589,0.0105,0.2694,0.137313,28.315,-421.841266,-421.83411,-421.833166,-421.872676,9
67165,CC12C3CN1C(=N)OC23,3.915,72.87,-0.244,0.0245,0.2685,0.137395,28.476,-417.97131,-417.964136,-417.963192,-418.002714,9
67166,CC12C3CN1C(=O)CC23,3.9629,75.06,-0.2404,-0.0082,0.2323,0.148569,29.53,-401.937122,-401.929677,-401.928733,-401.968842,9
67167,CC12C3CN1C(=O)NC23,4.8026,71.55,-0.2276,0.0271,0.2547,0.137464,29.129,-417.997209,-417.989845,-417.988901,-418.028706,9
67168,CC12C3CN1C(=O)OC23,4.9643,67.53,-0.2562,0.0091,0.2652,0.125272,27.51,-437.874515,-437.867495,-437.866551,-437.905824,9
67169,CC12C3NC(=O)C1OC23,4.5578,68.22,-0.227,0.0063,0.2333,0.12531,28.291,-437.872165,-437.864998,-437.864054,-437.903532,9
67170,CC12C3NC1C(=N)OC23,2.9125,73.45,-0.2264,0.0138,0.2402,0.138177,28.423,-417.976408,-417.969256,-417.968311,-418.007809,9
67171,CC12C3NC1C(=O)OC23,3.926,68.09,-0.2392,-0.0028,0.2365,0.125984,27.47,-437.877169,-437.870168,-437.869223,-437.908489,9
67172,CC12C3OC1C(=N)OC23,3.8055,69.56,-0.2373,0.0031,0.2404,0.125092,27.847,-437.847541,-437.840461,-437.839517,-437.878911,9
67173,CC12C3OC1C(=O)OC23,4.9824,64.14,-0.2509,-0.0132,0.2377,0.112921,26.891,-457.747443,-457.74051,-457.739566,-457.778744,9
67174,NC12C3NC(=O)C1OC23,5.4521,64.77,-0.2243,0.0074,0.2317,0.114214,28.157,-453.914292,-453.907222,-453.906278,-453.945509,9
67175,NC12C3NC1C(=N)OC23,2.2159,70.08,-0.2221,0.0132,0.2353,0.127449,27.983,-434.020806,-434.013921,-434.012977,-434.05185,9
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67177,NC12C3NC1C(=O)OC23,3.505,64.75,-0.2366,-0.0032,0.2334,0.115272,27.025,-453.921634,-453.914911,-453.913966,-453.952583,9
67178,NC12C3OC1C(=N)OC23,3.3602,66.22,-0.2344,0.0024,0.2367,0.114346,27.426,-453.892003,-453.885198,-453.884254,-453.922996,9
67179,NC12C3OC1C(=O)OC23,4.6609,60.81,-0.2506,-0.0138,0.2368,0.102157,26.48,-473.791965,-473.785313,-473.784368,-473.822877,9
67180,OC12C3CC(=O)C1NC23,2.7812,68.21,-0.2306,-0.0214,0.2093,0.125617,28.248,-437.856528,-437.849518,-437.848574,-437.887806,9
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67182,OC12C3CC1C(=N)OC23,2.2345,69.25,-0.2382,0.0228,0.261,0.125777,28.116,-437.859073,-437.85212,-437.851176,-437.890178,9
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67185,OC12C3CC1C(=O)OC23,3.3125,63.92,-0.2571,0.0062,0.2633,0.113653,27.128,-457.760697,-457.753907,-457.752963,-457.791707,9
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67187,OC12C3NC(=O)C1OC23,4.1595,60.98,-0.2334,0.0004,0.2338,0.101607,27.137,-473.791114,-473.784311,-473.783366,-473.822071,9
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67189,OC12C3NC1C(=O)NC23,3.5897,64.88,-0.2213,0.0129,0.2342,0.114604,27.794,-453.919797,-453.912896,-453.911952,-453.95082,9
67190,OC12C3NC1C(=O)OC23,2.9789,60.9,-0.2426,-0.008,0.2345,0.102335,26.273,-473.795617,-473.788999,-473.788055,-473.826512,9
67191,OC12C3OC1C(=N)OC23,3.413,62.35,-0.2418,-0.0029,0.2389,0.101405,26.664,-473.765957,-473.759252,-473.758308,-473.796905,9
67192,OC12C3OC1C(=O)OC23,4.077,57.01,-0.2589,-0.0194,0.2394,0.089229,25.697,-493.665687,-493.659137,-493.658192,-493.696558,9
67193,CC12C3C(C#C)C1CN23,1.2781,81.7,-0.2338,0.0473,0.2812,0.14712,31.416,-364.715116,-364.707124,-364.70618,-364.747372,9
67194,CC12C3C(C#N)C1CN23,2.9636,76.4,-0.2545,0.0272,0.2817,0.136897,29.286,-380.82296,-380.815343,-380.814399,-380.855031,9
67195,CC12C3CC1C(C#C)C23,0.9394,85.41,-0.2387,0.0554,0.2941,0.158826,32.262,-348.67506,-348.666941,-348.665997,-348.707403,9
67196,CC12C3CC1C(C#C)N23,1.9642,81.86,-0.2362,0.0397,0.2759,0.146976,31.447,-364.714741,-364.706762,-364.705818,-364.746938,9
67197,CC12C3CC1C(C#N)C23,4.18,79.96,-0.2586,0.0359,0.2945,0.148672,30.104,-364.784085,-364.776347,-364.775403,-364.816238,9
67198,CC12C3CC1C(C#N)N23,4.7331,76.43,-0.2575,0.0191,0.2766,0.13669,29.371,-380.821799,-380.814179,-380.813235,-380.853826,9
67199,CC12C3CN1C(C#C)C23,1.8777,81.96,-0.2286,0.0382,0.2668,0.14695,31.505,-364.703236,-364.695241,-364.694297,-364.735462,9
67200,CC12C3CN1C(C#N)C23,4.8331,76.48,-0.2494,0.0176,0.267,0.136678,29.424,-380.810512,-380.802879,-380.801934,-380.842565,9
67201,CC12C3NC1C(C#N)C23,3.5402,76.6,-0.2401,0.0308,0.2709,0.13725300000000001,29.353,-380.821442,-380.813831,-380.812887,-380.853534,9
67202,CC12C3OC1C(C#C)C23,1.7291,77.46,-0.2299,0.0486,0.2785,0.13456,30.862,-384.587762,-384.579856,-384.578912,-384.620024,9
67203,CC12C3OC1C(C#N)C23,3.3517,72.25,-0.2521,0.0284,0.2804,0.124309,28.755,-400.695678,-400.688141,-400.687197,-400.727757,9
67204,OC12C3CC1C(C#C)C23,1.962,78.23,-0.2366,0.0527,0.2893,0.135307,31.016,-384.59321,-384.585485,-384.584541,-384.625131,9
67205,OC12C3CC1C(C#N)C23,5.3351,72.8,-0.2568,0.0332,0.29,0.125125,28.861,-400.701598,-400.694258,-400.693314,-400.733322,9
67206,OC12C3NC1C(C#N)C23,4.5787,69.48,-0.2426,0.0281,0.2707,0.113716,28.084,-416.739381,-416.732193,-416.731249,-416.771013,9
67207,OC12C3OC1C(C#C)C23,1.2509,70.42,-0.2326,0.0449,0.2775,0.111102,29.53,-420.506401,-420.498937,-420.497993,-420.538187,9
67208,OC12C3OC1C(C#N)C23,4.1857,65.25,-0.255,0.0248,0.2798,0.100817,27.429,-436.613628,-436.606536,-436.605592,-436.645221,9
67209,CC1(C)C2C3CC1C23O,1.2245,81.91,-0.231,0.0734,0.3044,0.181867,34.718,-387.039499,-387.030975,-387.030031,-387.071692,9
67210,CC1(C)C2C3OC1C23O,0.9064,74.32,-0.2272,0.0675,0.2947,0.157553,33.331,-422.955843,-422.947528,-422.946584,-422.987932,9
67211,CC1(O)C2C3CC1C23O,2.3333,74.88,-0.2315,0.0755,0.307,0.15802,33.663,-422.965209,-422.95689,-422.955946,-422.997256,9
67212,CC1(O)C2C3NC1C23O,2.255,71.32,-0.2131,0.0694,0.2825,0.146673,32.926,-438.998336,-438.990164,-438.989219,-439.030272,9
67213,CC1(O)C2C3OC1C23O,0.9575,67.3,-0.2289,0.0694,0.2983,0.133851,32.174,-458.880406,-458.872353,-458.871409,-458.912278,9
67214,CC12C3CC1C(C)(C)C23,0.4495,89.5,-0.2334,0.0912,0.3245,0.205306,35.976,-351.120037,-351.111109,-351.110165,-351.152656,9
67215,CC12C3CC1C(C)(C)N23,1.5518,85.73,-0.2283,0.0904,0.3187,0.193436,35.275,-367.164675,-367.155825,-367.154881,-367.197266,9
67216,CC12C3CC1C(C)(O)C23,1.0389,82.46,-0.2328,0.0795,0.3122,0.181621,34.85,-387.04746,-387.038782,-387.037838,-387.079886,9
67217,CC12C3N1CC2C3(C)C,1.7437,85.57,-0.2298,0.0849,0.3147,0.193559,35.199,-367.16022,-367.151372,-367.150427,-367.192833,9
67218,CC12C3N1CC2C3(C)O,3.065,78.46,-0.2303,0.0691,0.2994,0.169973,33.99,-403.09186,-403.083305,-403.082361,-403.124179,9
67219,CC12C3OC1C(C)(C)C23,1.8599,81.78,-0.2237,0.0836,0.3073,0.180923,34.693,-387.035766,-387.026996,-387.026052,-387.068333,9
67220,CC12C3OC1C(C)(O)C23,0.7498,74.72,-0.2241,0.0733,0.2974,0.157344,33.487,-422.962025,-422.953538,-422.952593,-422.994374,9
67221,CC12C3CC(C1O3)C2=O,1.502,71.1,-0.2335,-0.0161,0.2174,0.136654,28.422,-421.801841,-421.794687,-421.793742,-421.833206,9
67222,CC12C3CC1C(C3)C2=O,3.0694,78.78,-0.229,-0.0008,0.2282,0.160989,29.714,-385.883575,-385.876225,-385.875281,-385.915039,9
67223,CC12C3CC1C(O3)C2=O,3.265,71.64,-0.2245,-0.0154,0.2091,0.136516,28.495,-421.796781,-421.789587,-421.788643,-421.828204,9
67224,CC12C3CN1C(C3)C2=O,3.3061,75.22,-0.24,-0.0184,0.2216,0.149004,29.048,-401.913594,-401.906345,-401.905401,-401.94498,9
67225,CC12C3CN1CC3C2=O,2.7616,75.23,-0.2352,-0.0152,0.22,0.149147,28.991,-401.908659,-401.901434,-401.90049,-401.940026,9
67226,OC12C3CC(C1N3)C2=O,2.3364,68.15,-0.2356,-0.0153,0.2203,0.126062,27.713,-437.846846,-437.839992,-437.839048,-437.87785,9
67227,OC12C3CC(C1O3)C2=O,0.9099,64.0,-0.2366,-0.0239,0.2128,0.113081,27.168,-457.72421,-457.717405,-457.716461,-457.755227,9
67228,OC12C3CC1C(C3)C2=O,2.2442,71.76,-0.234,-0.0059,0.2281,0.137602,28.382,-421.808776,-421.801818,-421.800874,-421.839837,9
67229,OC12C3CC1C(O3)C2=O,2.4408,64.77,-0.2299,-0.0209,0.209,0.113091,27.158,-457.720622,-457.713824,-457.712879,-457.751623,9
67230,CC12C3C(C=O)C1CN23,2.5031,77.24,-0.2494,-0.0239,0.2255,0.147301,30.169,-401.893982,-401.886062,-401.885118,-401.926574,9
67231,CC12C3CC1C(C=O)C23,3.4206,80.59,-0.2384,-0.0157,0.2227,0.159109,30.978,-385.853985,-385.845952,-385.845008,-385.886632,9
67232,CC12C3CC1C(C=O)N23,2.2269,75.74,-0.2443,-0.0288,0.2155,0.146983,30.213,-401.893268,-401.885275,-401.884331,-401.926094,9
67233,CC12C3CC1N(C=O)C23,4.2158,77.76,-0.2285,0.0206,0.2491,0.147843,30.032,-401.912444,-401.904612,-401.903668,-401.944806,9
67234,CC12C3CN1C(C=O)C23,3.7684,76.7,-0.235,-0.0237,0.2113,0.146972,30.395,-401.882413,-401.874399,-401.873455,-401.915189,9
67235,CC12C3OC1C(C=O)C23,1.7934,72.23,-0.2385,-0.0289,0.2097,0.134597,29.61,-421.765881,-421.758003,-421.757059,-421.798454,9
67236,OC12C3CC1C(C=O)C23,4.2479,73.04,-0.2371,-0.0157,0.2214,0.135521,29.773,-421.772932,-421.765267,-421.764323,-421.805235,9
67237,OC12C3CC1N(C=O)C23,3.322,70.09,-0.2319,0.0162,0.2481,0.124256,28.809,-437.831292,-437.823865,-437.822921,-437.863221,9
67238,OC12C3[NH2+]C1[C-](C=O)C23,2.2456,74.59,-0.2229,-0.0775,0.1454,0.122396,32.31,-437.819324,-437.810696,-437.809752,-437.85251,9
67239,OC12C3OC1C(C=O)C23,2.0667,65.09,-0.2404,-0.0261,0.2143,0.111011,28.325,-457.68378,-457.676327,-457.675383,-457.715925,9
67240,CC12C3CC1C1(CC1)C23,0.5649,87.25,-0.2289,0.0999,0.3287,0.183155,32.297,-349.893409,-349.885516,-349.884572,-349.925302,9
67241,CC12C3CC1C1(CC1)N23,1.6587,83.44,-0.2321,0.0938,0.3259,0.171238,31.575,-365.937407,-365.929628,-365.928683,-365.969192,9
67242,CC12C3CC1C1(CO1)C23,1.755,79.71,-0.2399,0.0978,0.3377,0.159284,30.617,-385.818223,-385.810603,-385.809659,-385.849974,9
67243,CC12C3CN1C1(CC1)C23,1.5973,83.55,-0.2189,0.0914,0.3103,0.171278,31.585,-365.926307,-365.918549,-365.917604,-365.958048,9
67244,CC12C3N1CC2C31CC1,1.7127,83.43,-0.227,0.0908,0.3178,0.171484,31.448,-365.933794,-365.926024,-365.92508,-365.965599,9
67245,CC12C3N1CC2C31CN1,1.8651,79.74,-0.2342,0.079,0.3132,0.160432,30.451,-381.977561,-381.969978,-381.969034,-382.009241,9
67246,CC12C3N1CC2C31CO1,2.7789,75.75,-0.2395,0.0856,0.325,0.147746,29.67,-401.86124,-401.853773,-401.852829,-401.89286,9
67247,CC12C3OC1C1(CC1)C23,1.9277,79.63,-0.2243,0.0799,0.3043,0.158853,30.945,-385.805051,-385.797337,-385.796392,-385.836916,9
67248,CC12C3OC1C1(CN1)C23,1.1876,75.85,-0.2239,0.0688,0.2927,0.147719,29.987,-401.844819,-401.837285,-401.836341,-401.876557,9
67249,CC12C3OC1C1(CO1)C23,1.3392,72.05,-0.2291,0.0699,0.299,0.134966,29.272,-421.727811,-421.720374,-421.71943,-421.759518,9
67250,OC12C3CC1C1(CC1)C23,1.3053,79.66,-0.2296,0.0747,0.3043,0.159661,31.058,-385.812245,-385.804745,-385.803801,-385.843717,9
67251,OC12C3CC1C1(CN1)C23,2.8034,75.87,-0.2285,0.0709,0.2994,0.148486,30.108,-401.852826,-401.845498,-401.844554,-401.884191,9
67252,OC12C3CC1C1(CO1)C23,2.9497,72.1,-0.2419,0.0683,0.3101,0.135715,29.387,-421.736061,-421.72883,-421.727885,-421.767394,9
67253,OC12C3NC1C1(CN1)C23,1.7401,72.12,-0.2187,0.0712,0.29,0.137254,29.238,-417.890076,-417.882908,-417.881964,-417.921353,9
67254,OC12C3NC1C1(CO1)C23,2.1576,68.34,-0.2227,0.0684,0.291,0.124466,28.529,-437.772518,-437.765446,-437.764501,-437.803759,9
67255,OC12C3OC1C1(CC1)C23,0.911,72.2,-0.2275,0.0671,0.2946,0.13546,29.606,-421.724501,-421.717235,-421.716291,-421.75588,9
67256,OC12C3OC1C1(CN1)C23,1.6037,68.42,-0.2258,0.0624,0.2882,0.124253,28.657,-437.763676,-437.756583,-437.755639,-437.794938,9
67257,OC12C3OC1C1(CO1)C23,1.7031,64.6,-0.2335,0.06,0.2935,0.111497,27.934,-457.646156,-457.639165,-457.63822,-457.677375,9
67258,CC12C3CC1C1C3CC21,0.1347,85.05,-0.2517,0.1014,0.3532,0.185524,29.336,-349.918157,-349.911414,-349.91047,-349.948677,9
67259,CC12C3CC1C1C3OC21,1.7275,77.11,-0.2338,0.0818,0.3156,0.161569,27.847,-385.838197,-385.831681,-385.830737,-385.868629,9
67260,CC12C3CC1N1C3CC21,1.7818,81.15,-0.2185,0.0956,0.3141,0.173891,28.565,-365.955877,-365.949216,-365.948272,-365.986373,9
67261,CC12C3CC4C3C1OC24,1.733,77.15,-0.2356,0.0814,0.317,0.161578,27.835,-385.838804,-385.832291,-385.831347,-385.869232,9
67262,CC12C3CN1C1C3OC21,1.0676,73.22,-0.2275,0.0646,0.2921,0.149874,27.022,-401.874521,-401.868141,-401.867196,-401.904851,9
67263,CC12C3OC1C1C3CN21,0.9754,73.33,-0.2278,0.0648,0.2926,0.149836,27.017,-401.875255,-401.868858,-401.867914,-401.905616,9
67264,CC12C3OC1C1C3OC21,1.4053,69.23,-0.2261,0.0709,0.297,0.137588,26.357,-421.755218,-421.748937,-421.747993,-421.785545,9
67265,OC12C3CC1C1C3CC21,1.2467,77.54,-0.2411,0.0772,0.3184,0.161905,28.217,-385.842388,-385.835909,-385.834965,-385.872672,9
67266,OC12C3CC1C1C3OC21,0.7823,69.6,-0.2274,0.0717,0.2992,0.138012,26.665,-421.761615,-421.755412,-421.754467,-421.791743,9
67267,OC12C3CC1N1C3CC21,0.9631,73.84,-0.2222,0.0728,0.295,0.15049,27.249,-401.88101,-401.874722,-401.873777,-401.911142,9
67268,OC12C3CC1N1CC2C31,1.2773,73.78,-0.21,0.0696,0.2795,0.1502,27.439,-401.872084,-401.865722,-401.864778,-401.902289,9
67269,OC12C3CC4C3C1OC24,0.6055,69.66,-0.2412,0.0727,0.3139,0.138091,26.583,-421.762549,-421.756394,-421.75545,-421.792626,9
67270,OC12C3NC1C1C3OC21,2.2742,65.74,-0.2243,0.0634,0.2877,0.126877,25.741,-437.800692,-437.794697,-437.793753,-437.830675,9
67271,OC12C3OC1C1C3OC21,1.0925,61.81,-0.224,0.0597,0.2836,0.113848,25.239,-457.676348,-457.670347,-457.669403,-457.706409,9
67272,CC12C3CC1C1CC3C21,0.2534,84.81,-0.2414,0.0845,0.326,0.185079,29.635,-349.89756,-349.890741,-349.889797,-349.928138,9
67273,CC12C3CC1C1CC3N21,1.592,80.63,-0.2088,0.0714,0.2802,0.173703,28.72,-365.942773,-365.93607,-365.935126,-365.973294,9
67274,CC12C3CC1C1OC3C21,1.7881,77.12,-0.2358,0.0594,0.2952,0.161081,28.128,-385.821215,-385.814635,-385.813691,-385.851669,9
67275,CC12C3CC1N1CC3C21,1.6605,81.2,-0.2023,0.0789,0.2811,0.173475,28.738,-365.930364,-365.923669,-365.922725,-365.960881,9
67276,CC12C3CN1C1CN3C21,0.2619,77.77,-0.1948,0.0672,0.2619,0.161728,27.913,-381.964639,-381.958088,-381.957144,-381.995041,9
67277,CC12C3OC1C1CC3C21,1.704,77.35,-0.2357,0.0589,0.2945,0.161136,28.11,-385.821769,-385.815172,-385.814228,-385.852257,9
67278,CC12C3OC1C1CC3N21,0.4013,73.41,-0.2198,0.0434,0.2632,0.149584,27.236,-401.864743,-401.858257,-401.857312,-401.895176,9
67279,CC12C3OC1C1OC3C21,2.9874,69.81,-0.2237,0.0346,0.2583,0.137031,26.526,-421.736555,-421.73022,-421.729276,-421.766912,9
67280,OC12C3CC1C1CC3C21,1.13,77.21,-0.2247,0.0724,0.2971,0.161432,28.536,-385.821778,-385.815237,-385.814293,-385.852096,9
67281,OC12C3CC1C1OC3C21,1.6013,69.63,-0.2366,0.0539,0.2906,0.137485,26.987,-421.744694,-421.738426,-421.737482,-421.774847,9
67282,OC12C3CC1N1CC3C21,2.3316,73.72,-0.2035,0.0642,0.2676,0.149784,27.649,-401.853529,-401.847098,-401.846154,-401.883808,9
67283,OC12C3NC1C1OC3C21,0.6149,66.03,-0.2207,0.0406,0.2613,0.126534,25.916,-437.788609,-437.782577,-437.781633,-437.818597,9
67284,OC12C3OC1C1CC3C21,0.4072,69.83,-0.2389,0.0513,0.2902,0.137633,26.872,-421.745692,-421.73946,-421.738516,-421.775815,9
67285,OC12C3OC1C1NC3C21,1.3347,66.16,-0.2221,0.039,0.2611,0.126562,25.906,-437.788291,-437.782249,-437.781305,-437.818295,9
67286,OC12C3OC1C1OC3C21,1.997,62.41,-0.2299,0.029,0.259,0.113518,25.277,-457.659877,-457.653921,-457.652977,-457.689848,9
67287,CC12C3CC1C3C21CC1,0.225,87.8,-0.2528,0.0917,0.3445,0.182571,32.259,-349.867457,-349.859595,-349.858651,-349.89926,9
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67395,OC12C3CC1OC(=N)C23,2.3248,69.9,-0.2423,0.0234,0.2657,0.125907,28.04,-437.865439,-437.858538,-437.857593,-437.896495,9
67396,OC12C3CC1OC(=O)C23,3.5635,64.54,-0.2564,0.0068,0.2631,0.11378,27.044,-457.767493,-457.76076,-457.759815,-457.798453,9
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67398,OC12C3OC1CC(=O)C23,3.9351,64.61,-0.2368,-0.0161,0.2207,0.11246,27.766,-457.737301,-457.730349,-457.729405,-457.768529,9
67399,CC12C3CC1CC23C#C,1.1064,87.91,-0.2244,0.0437,0.2682,0.158752,32.662,-348.682509,-348.674286,-348.673342,-348.714842,9
67400,CC12C3CC1CC23C#N,4.5896,81.85,-0.2581,0.0232,0.2813,0.148741,30.377,-364.790526,-364.78272,-364.781776,-364.822644,9
67401,CC12C3CC1NC23C#N,4.8076,78.29,-0.2441,0.0089,0.253,0.13721,29.643,-380.825521,-380.817852,-380.816908,-380.857558,9
67402,CC12C3CC1OC23C#C,2.2351,80.48,-0.2237,0.0179,0.2416,0.134356,31.26,-384.593767,-384.585769,-384.584825,-384.625993,9
67403,CC12C3CC1OC23C#N,5.0417,74.54,-0.2514,-0.0049,0.2465,0.124148,29.103,-400.698048,-400.690437,-400.689493,-400.730075,9
67404,CC12C3CN1C2(C3)C#C,2.0715,84.21,-0.23,0.0359,0.2659,0.146901,31.825,-364.720684,-364.712612,-364.711667,-364.752883,9
67405,CC12C3CN1C2(C3)C#N,5.2775,78.21,-0.2583,0.0147,0.273,0.136748,29.65,-380.826822,-380.819136,-380.818192,-380.858827,9
67406,CC12C3CN1CC23C#C,1.1091,84.19,-0.2225,0.0355,0.2581,0.147067,31.811,-364.711506,-364.703419,-364.702475,-364.743758,9
67407,CC12C3CN1CC23C#N,3.3174,78.28,-0.2464,0.0142,0.2606,0.136959,29.586,-380.818323,-380.810636,-380.809692,-380.85037,9
67408,CC12C3NC1CC23C#N,3.8568,78.81,-0.2389,0.0196,0.2586,0.137362,29.648,-380.829083,-380.821401,-380.820457,-380.861141,9
67409,CC12C3OC1CC23C#C,1.7165,80.3,-0.2249,0.0343,0.2592,0.134423,31.341,-384.595558,-384.587527,-384.586583,-384.627835,9
67410,CC12C3OC1CC23C#N,3.9108,74.44,-0.2532,0.0131,0.2663,0.124342,29.088,-400.702446,-400.694826,-400.693882,-400.734506,9
67411,NC12C3CC1NC23C#N,5.5871,75.09,-0.2379,0.0123,0.2502,0.126387,29.302,-396.869283,-396.861852,-396.860907,-396.900975,9
67412,NC12C3CC1OC23C#N,5.8686,71.46,-0.2486,-0.0012,0.2474,0.113345,28.757,-416.742404,-416.735046,-416.734101,-416.774068,9
67413,NC12C3NC1CC23C#N,3.0782,75.05,-0.2326,0.0153,0.2479,0.12602,29.636,-396.87083,-396.863045,-396.862101,-396.903289,9
67414,NC12C3OC1CC23C#N,3.0728,70.66,-0.2437,0.0089,0.2525,0.113011,29.099,-416.744838,-416.737139,-416.736195,-416.777196,9
67415,OC12C3CC1CC23C#C,2.0789,80.61,-0.2262,0.0451,0.2712,0.135198,31.443,-384.600182,-384.592328,-384.591383,-384.632103,9
67416,OC12C3CC1CC23C#N,5.5242,74.63,-0.2611,0.024,0.2851,0.125092,29.205,-400.707803,-400.700327,-400.699383,-400.739563,9
67417,OC12C3CC1NC23C#C,0.6891,77.17,-0.2182,0.0272,0.2454,0.123836,30.603,-400.638861,-400.631192,-400.630247,-400.670681,9
67418,OC12C3CC1NC23C#N,4.3902,71.32,-0.2448,0.0054,0.2503,0.113762,28.307,-416.744691,-416.737455,-416.736511,-416.776276,9
67419,OC12C3CC1OC23C#C,1.1576,73.49,-0.2245,0.0143,0.2388,0.11094,29.929,-420.513538,-420.505971,-420.505027,-420.545305,9
67420,OC12C3CC1OC23C#N,4.3902,67.69,-0.253,-0.0088,0.2443,0.100759,27.702,-436.617332,-436.610179,-436.609235,-436.648883,9
67421,OC12C3NC1CC23C#C,1.136,77.55,-0.2137,0.041,0.2546,0.123896,30.668,-400.639484,-400.631789,-400.630845,-400.671296,9
67422,OC12C3NC1CC23C#N,4.7178,71.69,-0.2412,0.0201,0.2613,0.113759,28.443,-416.746782,-416.739473,-416.738529,-416.778416,9
67423,OC12C3OC1CC23C#C,1.2985,73.08,-0.2273,0.0353,0.2626,0.110949,30.037,-420.513679,-420.506075,-420.505131,-420.545464,9
67424,OC12C3OC1CC23C#N,4.5275,67.33,-0.2568,0.0136,0.2704,0.100791,27.814,-436.62005,-436.612834,-436.611889,-436.65165,9
67425,CC12C3CC1CC23C=O,3.6329,81.96,-0.2387,-0.0152,0.2236,0.159141,31.239,-385.861795,-385.853698,-385.852754,-385.89431,9
67426,CC12C3CC1OC23C=O,4.8624,74.97,-0.2424,-0.0249,0.2175,0.134605,29.946,-421.772012,-421.764115,-421.763171,-421.804437,9
67427,CC12C3CN1C2(C3)C=O,3.573,77.98,-0.245,-0.0269,0.2181,0.147239,30.51,-401.900902,-401.892897,-401.891953,-401.93338,9
67428,CC12C3CN1CC23C=O,3.0941,78.26,-0.2331,-0.0235,0.2095,0.147353,30.469,-401.889491,-401.881481,-401.880537,-401.922007,9
67429,CC12C3OC1CC23C=O,3.3115,74.51,-0.2397,-0.023,0.2167,0.13463,30.034,-421.773305,-421.765336,-421.764392,-421.805878,9
67430,OC12C3CC1CC23C=O,4.6343,74.56,-0.2396,-0.0149,0.2247,0.135508,30.054,-421.78023,-421.772463,-421.771518,-421.812426,9
67431,OC12C3CC1NC23C=O,5.2654,71.56,-0.2331,-0.0195,0.2137,0.123955,29.409,-437.816909,-437.809276,-437.808332,-437.848998,9
67432,OC12C3CC1OC23C=O,3.8484,68.12,-0.2448,-0.0271,0.2177,0.111273,28.527,-457.692319,-457.684886,-457.683941,-457.724264,9
67433,OC12C3NC1CC23C=O,3.6124,71.9,-0.2346,-0.0174,0.2172,0.124175,29.341,-437.819027,-437.811388,-437.810444,-437.851149,9
67434,OC12C3OC1CC23C=O,3.8251,67.24,-0.2428,-0.0237,0.2191,0.111162,28.733,-457.692087,-457.684526,-457.683581,-457.724213,9
67435,CC12C3CC1=CCC2O3,1.2127,80.96,-0.2199,-0.0091,0.2108,0.16011,29.754,-385.833082,-385.825859,-385.824914,-385.864137,9
67436,CC12C3CC1CC=C2C3,0.6416,87.91,-0.2129,0.0032,0.2161,0.184222,31.297,-349.9144,-349.906942,-349.905998,-349.945572,9
67437,CC12C3CC1OC2=NC3,3.7858,74.77,-0.2312,-0.0166,0.2146,0.148749,28.895,-401.888359,-401.881266,-401.880321,-401.919354,9
67438,NC12C3CC1OC2=NC3,4.1142,71.43,-0.2269,-0.021,0.2059,0.13792,28.502,-417.93143,-417.924531,-417.923586,-417.962174,9
67439,OC12C3CC1=CCC2O3,1.687,73.77,-0.2309,-0.0237,0.2072,0.136376,28.717,-421.756053,-421.748951,-421.748007,-421.78717,9
67440,OC12C3CC1CC=C2C3,1.1303,80.56,-0.2221,-0.0079,0.2142,0.160606,30.195,-385.838805,-385.831562,-385.830618,-385.869825,9
67441,OC12C3CC1NC2=NC3,2.5504,72.18,-0.2299,-0.0361,0.1938,0.137232,28.774,-417.923247,-417.916245,-417.915301,-417.954109,9
67442,OC12C3CC1OC2=NC3,2.6434,67.65,-0.2323,-0.0303,0.202,0.125126,27.721,-437.808859,-437.802086,-437.801141,-437.83953,9
67443,CC12C3CC1CC=CC23,0.4711,86.92,-0.2195,0.026,0.2455,0.184994,31.388,-349.950749,-349.943189,-349.942245,-349.982143,9
67444,CC12C3CC1OC=NC23,2.1959,74.67,-0.2321,0.0192,0.2512,0.149986,28.633,-401.937479,-401.930375,-401.92943,-401.968608,9
67445,CC12C3OC1CC=CC23,1.729,79.78,-0.2153,0.0222,0.2374,0.160738,29.932,-385.868866,-385.86152,-385.860576,-385.900178,9
67446,OC12C3CC1CC=CC23,1.0638,79.39,-0.2186,0.0206,0.2392,0.161334,30.3,-385.872788,-385.865514,-385.86457,-385.903898,9
67447,OC12C3CC1OC=NC23,0.8851,67.03,-0.2298,0.0128,0.2426,0.126257,27.546,-437.85757,-437.850747,-437.849803,-437.888417,9
67448,OC12C3OC1CC=CC23,2.1583,72.4,-0.2171,0.0165,0.2336,0.137095,28.811,-421.789583,-421.782556,-421.781612,-421.820554,9
67449,CC12C3CC1CCC2C3,0.2285,87.57,-0.2567,0.0769,0.3336,0.208494,32.489,-351.155192,-351.147318,-351.146374,-351.187163,9
67450,CC12C3CC1COC2C3,1.6649,80.96,-0.2354,0.0805,0.3159,0.184369,31.005,-387.079213,-387.071555,-387.070611,-387.111001,9
67451,CC12C3CC1OC2CC3,1.8126,80.65,-0.2375,0.0756,0.3131,0.184476,30.958,-387.082999,-387.075279,-387.074335,-387.11517,9
67452,CC12C3CC1OCC2O3,2.0911,73.9,-0.2424,0.0698,0.3121,0.160363,29.467,-423.003871,-422.996424,-422.995479,-423.035603,9
67453,CC12C3CN1CC2OC3,1.2864,77.22,-0.213,0.0781,0.2911,0.172752,30.1,-403.113459,-403.105959,-403.105015,-403.145144,9
67454,CC12C3CN1CCC2O3,0.8538,77.28,-0.2139,0.0618,0.2757,0.172876,30.066,-403.119151,-403.111674,-403.11073,-403.150875,9
67455,OC12C3CC1CCC2C3,1.3108,80.15,-0.2348,0.0718,0.3066,0.184775,31.47,-387.079735,-387.072071,-387.071127,-387.111546,9
67456,OC12C3CC1COC2C3,0.9962,73.65,-0.2351,0.0692,0.3043,0.16066,29.944,-423.002621,-422.995187,-422.994243,-423.034249,9
67457,OC12C3CC1OC2CC3,0.8417,73.49,-0.2404,0.0619,0.3024,0.161105,29.646,-423.007067,-422.99976,-422.998815,-423.038718,9
67458,OC12C3CC1OCC2O3,1.7522,66.68,-0.2424,0.0544,0.2968,0.136453,28.49,-458.925343,-458.918061,-458.917117,-458.957003,9
67459,CC12C3CC1CCCC23,0.2533,88.45,-0.2346,0.0828,0.3174,0.209079,32.806,-351.152155,-351.144234,-351.14329,-351.183955,9
67460,CC12C3CC1CCOC23,1.4768,81.28,-0.2213,0.0832,0.3044,0.184962,31.348,-387.068044,-387.060338,-387.059394,-387.099752,9
67461,CC12C3CC1COCC23,1.5373,81.75,-0.2295,0.0855,0.315,0.184932,31.227,-387.07134,-387.06368,-387.062735,-387.102931,9
67462,CC12C3CC1OCCC23,1.262,81.32,-0.2356,0.0838,0.3194,0.185182,31.276,-387.070995,-387.063326,-387.062382,-387.10265,9
67463,CC12C3CC1OCCN23,0.8028,78.11,-0.2172,0.0896,0.3068,0.173069,30.598,-403.106852,-403.099288,-403.098344,-403.138429,9
67464,CC12C3CC1OCOC23,1.6601,73.94,-0.2337,0.0852,0.319,0.161274,29.663,-422.991223,-422.983828,-422.982883,-423.022727,9
67465,CC12C3CCCC1OC23,1.6876,81.08,-0.2206,0.085,0.3056,0.184868,31.34,-387.072969,-387.065278,-387.064334,-387.104621,9
67466,CC12C3CCOC1CN23,0.886,77.41,-0.2305,0.0797,0.3102,0.173291,30.604,-403.109439,-403.101802,-403.100858,-403.141148,9
67467,CC12C3COCC1CN23,1.7933,77.88,-0.2271,0.0824,0.3095,0.173084,30.532,-403.110145,-403.102551,-403.101607,-403.141729,9
67468,CC12C3COCC1OC23,2.731,74.46,-0.2245,0.0815,0.306,0.160436,29.862,-422.985017,-422.977479,-422.976535,-423.016665,9
67469,CC12C3OC1CCOC23,1.7344,73.93,-0.2134,0.0711,0.2845,0.16067,29.929,-422.985879,-422.978395,-422.977451,-423.017427,9
67470,OC12C3CC1CCCC23,1.376,80.78,-0.2388,0.074,0.3128,0.185403,31.744,-387.074035,-387.066359,-387.065415,-387.105621,9
67471,OC12C3CC1CCOC23,1.0213,73.6,-0.2222,0.0738,0.296,0.161138,30.353,-422.989619,-422.982049,-422.981105,-423.021367,9
67472,OC12C3CC1COCC23,1.1827,74.2,-0.2335,0.071,0.3045,0.161228,30.154,-422.992656,-422.985255,-422.98431,-423.024014,9
67473,OC12C3CC1OCCC23,1.4604,73.63,-0.2298,0.0782,0.308,0.161538,30.164,-422.992263,-422.984889,-422.983944,-423.023622,9
67474,OC12C3CC1OCOC23,0.3548,66.25,-0.23,0.0742,0.3043,0.137474,28.626,-458.911994,-458.90484,-458.903896,-458.943289,9
67475,OC12C3CCCC1OC23,0.8358,73.77,-0.2192,0.0699,0.2891,0.161348,30.069,-422.994418,-422.98713,-422.986186,-423.025643,9
67476,OC12C3COCC1OC23,2.1512,67.22,-0.2233,0.0646,0.288,0.13705,28.514,-458.905974,-458.898892,-458.897948,-458.937115,9
67477,OC12C3NC1CCOC23,1.8145,69.98,-0.2041,0.0682,0.2723,0.149721,29.622,-439.027134,-439.019701,-439.018757,-439.05875,9
67478,OC12C3OC1CCOC23,1.6988,66.41,-0.2169,0.0652,0.2821,0.136844,28.92,-458.90637,-458.899092,-458.898148,-458.937772,9
67479,CC12C(C#C)C1C1CN21,1.1253,83.13,-0.2242,0.0345,0.2586,0.146024,32.667,-364.687918,-364.679671,-364.678727,-364.720219,9
67480,CC12C(C#N)C1C1CN21,3.7385,77.36,-0.2431,0.0141,0.2572,0.135792,30.54,-380.795995,-380.788114,-380.78717,-380.828135,9
67481,CC12C3CC3C1C2C#C,1.0869,86.27,-0.2096,0.043,0.2526,0.15772,33.571,-348.647164,-348.638793,-348.637849,-348.679519,9
67482,CC12C3CC3C1C2C#N,4.5585,80.38,-0.2296,0.0233,0.2529,0.147559,31.402,-364.756349,-364.748354,-364.74741,-364.788533,9
67483,CC12C3CC3N1C2C#C,1.5103,83.03,-0.217,0.0245,0.2415,0.14576,32.83,-364.685941,-364.677676,-364.676732,-364.718217,9
67484,CC12C3CC3N1C2C#N,3.8787,77.17,-0.2395,0.0032,0.2427,0.135453,30.74,-380.79291,-380.784996,-380.784052,-380.825037,9
67485,CC12C(C#C)C1N1CC21,1.4829,82.94,-0.2235,0.0338,0.2573,0.146064,32.611,-364.6858,-364.677551,-364.676607,-364.718122,9
67486,CC12C(C#N)C1N1CC21,3.8009,77.17,-0.2432,0.0136,0.2568,0.135873,30.461,-380.793827,-380.785953,-380.785009,-380.825977,9
67487,CC12C3NC3C1C2C#C,2.6296,83.11,-0.2023,0.048,0.2503,0.145939,32.847,-364.684026,-364.675759,-364.674815,-364.716312,9
67488,CC12C3NC3C1C2C#N,5.9369,77.28,-0.225,0.0298,0.2548,0.135878,30.61,-380.795215,-380.787366,-380.786422,-380.827265,9
67489,CC12C3OC3C1C2C#C,2.6557,78.83,-0.225,0.0376,0.2626,0.133337,31.997,-384.570289,-384.562134,-384.561189,-384.602528,9
67490,CC12C3OC3C1C2C#N,6.1291,73.11,-0.2528,0.0184,0.2712,0.123228,29.804,-400.679739,-400.671983,-400.671039,-400.71176,9
67491,NC12C(C#N)C1N1CC21,3.6013,74.17,-0.2342,0.0142,0.2483,0.124696,30.289,-396.835732,-396.827907,-396.826963,-396.867857,9
67492,NC12C3NC3C1C2C#N,6.2954,73.68,-0.227,0.0289,0.2559,0.12502,30.208,-396.839521,-396.831867,-396.830922,-396.87134,9
67493,NC12C3OC3C1C2C#N,6.2651,69.49,-0.255,0.0175,0.2725,0.112387,29.404,-416.723854,-416.716303,-416.715359,-416.755621,9
67494,OC12C3CC3C1C2C#C,0.8471,78.74,-0.2149,0.0399,0.2548,0.134015,32.435,-384.569578,-384.561516,-384.560572,-384.60164,9
67495,OC12C3CC3C1C2C#N,3.5451,73.1,-0.2351,0.0203,0.2554,0.123805,30.263,-400.678406,-400.670726,-400.669782,-400.710288,9
67496,OC12C(C#C)C1N1CC21,2.1793,75.5,-0.2257,0.0299,0.2556,0.122362,31.457,-400.607199,-400.599276,-400.598332,-400.639199,9
67497,OC12C(C#N)C1N1CC21,2.8554,69.99,-0.2462,0.0096,0.2559,0.112112,29.302,-416.714774,-416.707235,-416.70629,-416.746592,9
67498,OC12C3NC3C1C2C#C,1.8419,75.46,-0.2079,0.0441,0.2519,0.122299,31.658,-400.605968,-400.598041,-400.597096,-400.637922,9
67499,OC12C3NC3C1C2C#N,4.8603,69.88,-0.2308,0.0257,0.2565,0.112181,29.422,-416.7166,-416.709095,-416.708151,-416.748316,9
67500,OC12C3OC3C1C2C#C,1.4907,71.22,-0.2299,0.0336,0.2635,0.109688,30.813,-420.49144,-420.483626,-420.482681,-420.523346,9
67501,OC12C3OC3C1C2C#N,4.8927,65.76,-0.2583,0.0143,0.2726,0.099561,28.583,-436.600323,-436.59293,-436.591986,-436.631986,9
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67503,CC12C3CC3C1C2C=O,3.0494,80.3,-0.215,-0.0227,0.1923,0.157511,32.336,-385.82233,-385.813909,-385.812965,-385.855611,9
67504,CC12C3CC3C1N2C=O,3.9361,78.36,-0.2252,0.0069,0.2321,0.146358,31.285,-401.887575,-401.879459,-401.878514,-401.920143,9
67505,CC12C3CC3N1C2C=O,3.2447,76.84,-0.2269,-0.0305,0.1964,0.145348,31.709,-401.859587,-401.851161,-401.850217,-401.892873,9
67506,CC12C(C=O)C1N1CC21,2.9056,77.75,-0.2303,-0.032,0.1983,0.146217,31.303,-401.861089,-401.852882,-401.851938,-401.894057,9
67507,CC12C3NC3C1C2C=O,4.4323,77.02,-0.2147,0.0116,0.2263,0.146412,31.252,-401.868691,-401.86066,-401.859716,-401.901094,9
67508,CC12C3NC3C1N2C=O,5.2798,73.82,-0.2305,0.0309,0.2614,0.134871,30.387,-417.927046,-417.919185,-417.918241,-417.959154,9
67509,CC12C3OC3C1C2C=O,4.4011,72.61,-0.2281,-0.0019,0.2262,0.133643,30.56,-421.752534,-421.744524,-421.74358,-421.785073,9
67510,CC12C3OC3C1N2C=O,4.6333,70.9,-0.2387,0.0057,0.2443,0.121939,29.797,-437.801893,-437.79397,-437.793026,-437.834417,9
67511,OC12C3CC3C1C2C=O,2.3245,73.32,-0.2211,-0.0271,0.194,0.133942,31.14,-421.744911,-421.736837,-421.735893,-421.777872,9
67512,OC12C(C=O)C1N1CC21,2.5751,70.73,-0.2351,-0.0379,0.1972,0.122436,30.22,-437.781406,-437.773485,-437.77254,-437.814122,9
67513,OC12C3NC3C1C2C=O,3.3144,69.54,-0.2201,0.0056,0.2257,0.122824,30.025,-437.790435,-437.782748,-437.781804,-437.82254,9
67514,OC12C3OC3C1C2C=O,3.0209,65.21,-0.2331,-0.0081,0.225,0.11007,29.317,-457.673573,-457.665922,-457.664977,-457.705803,9
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67516,CC12C(NC1=O)C1CN21,3.7446,72.13,-0.241,0.0116,0.2526,0.136354,29.872,-417.970127,-417.962526,-417.961582,-418.001821,9
67517,CC12C(OC1=N)C1CN21,2.3569,72.96,-0.2467,0.0078,0.2545,0.136153,29.554,-417.946854,-417.939359,-417.938415,-417.978468,9
67518,CC12C(OC1=O)C1CN21,3.3379,67.85,-0.257,-0.01,0.247,0.124169,28.53,-437.850216,-437.842852,-437.841908,-437.881809,9
67519,CC12C3CC3C1CC2=O,2.8655,78.56,-0.2259,-0.0199,0.206,0.158672,31.593,-385.860248,-385.852284,-385.85134,-385.892401,9
67520,CC12C3CC3C1NC2=O,3.6452,75.06,-0.2318,0.0288,0.2606,0.148284,30.622,-401.932734,-401.925025,-401.924081,-401.96452,9
67521,CC12C3CC3C1OC2=N,2.7306,75.88,-0.2555,0.0262,0.2817,0.148097,30.283,-401.909907,-401.902307,-401.901363,-401.941612,9
67522,CC12C3CC3C1OC2=O,4.2423,70.7,-0.2537,0.0081,0.2619,0.136115,29.258,-421.8139,-421.806435,-421.805491,-421.845575,9
67523,CC12C3CC3N1CC2=O,2.1229,75.24,-0.2354,-0.0295,0.2059,0.146915,30.705,-401.89703,-401.889249,-401.888305,-401.928996,9
67524,CC12C3CN3C1CC2=O,1.2086,74.99,-0.23,-0.0295,0.2005,0.146969,30.766,-401.896055,-401.888209,-401.887264,-401.928116,9
67525,CC12C3NC3C1CC2=O,4.0208,75.35,-0.219,-0.0127,0.2063,0.147182,30.83,-401.9005,-401.892658,-401.891714,-401.93258,9
67526,CC12C3NC3C1NC2=O,4.7199,71.79,-0.2264,0.0292,0.2555,0.136694,29.869,-417.969542,-417.961964,-417.96102,-418.001219,9
67527,CC12C3NC3C1OC2=N,3.9758,72.71,-0.2403,0.0302,0.2705,0.136403,29.575,-417.944234,-417.936756,-417.935812,-417.975842,9
67528,CC12C3NC3C1OC2=O,5.5632,67.54,-0.2439,0.0132,0.257,0.124405,28.555,-437.848596,-437.841253,-437.840309,-437.88017,9
67529,CC12C3OC3C1CC2=O,3.76,71.39,-0.2333,-0.0213,0.2119,0.134367,30.094,-421.78416,-421.776383,-421.775439,-421.816292,9
67530,CC12C3OC3C1NC2=O,4.362,67.88,-0.2413,0.0201,0.2614,0.123909,29.109,-437.852753,-437.845253,-437.844309,-437.884439,9
67531,CC12C3OC3C1OC2=N,3.6368,68.75,-0.262,0.0206,0.2826,0.123641,28.794,-437.827311,-437.819912,-437.818968,-437.858928,9
67532,CC12C3OC3C1OC2=O,5.224,63.62,-0.2657,0.0028,0.2685,0.111669,27.757,-457.730984,-457.72373,-457.722786,-457.762556,9
67533,NC12C3CC3C1OC2=N,3.3904,72.73,-0.2335,0.0205,0.2541,0.137108,29.93,-417.95234,-417.944928,-417.943984,-417.983825,9
67534,NC12C3CC3C1OC2=O,4.7766,67.48,-0.2388,0.0022,0.2411,0.1252,28.874,-437.856186,-437.848936,-437.847992,-437.887593,9
67535,NC12C3NC3C1NC2=O,5.3743,68.52,-0.2234,0.022,0.2454,0.125776,29.509,-434.011917,-434.004525,-434.00358,-434.043369,9
67536,NC12C3NC3C1OC2=N,4.4954,69.56,-0.2378,0.0232,0.261,0.125375,29.256,-433.986185,-433.978863,-433.977919,-434.017618,9
67537,NC12C3NC3C1OC2=O,6.0289,64.32,-0.2414,0.0059,0.2473,0.113396,28.237,-453.890322,-453.883148,-453.882204,-453.921696,9
67538,NC12C3OC3C1NC2=O,5.1875,64.66,-0.2335,0.0127,0.2463,0.112941,28.791,-453.894732,-453.887409,-453.886465,-453.926193,9
67539,NC12C3OC3C1OC2=N,4.38,65.63,-0.2421,0.0137,0.2558,0.112583,28.506,-453.868901,-453.861654,-453.86071,-453.90034,9
67540,NC12C3OC3C1OC2=O,5.8509,60.44,-0.2502,-0.0045,0.2457,0.100616,27.474,-473.772397,-473.765303,-473.764359,-473.803769,9
67541,OC12C3CC3C1CC2=O,4.0579,71.5,-0.2281,-0.0276,0.2004,0.134887,30.481,-421.780323,-421.772638,-421.771694,-421.812235,9
67542,OC12C3CC3C1NC2=O,4.883,68.0,-0.2327,0.018,0.2507,0.124492,29.479,-437.851977,-437.844576,-437.843632,-437.883465,9
67543,OC12C3CC3C1OC2=N,1.817,68.93,-0.2494,0.0101,0.2595,0.124236,29.218,-437.832267,-437.824852,-437.823908,-437.863924,9
67544,OC12C3CC3C1OC2=O,3.2287,63.72,-0.2501,-0.0093,0.2409,0.112408,28.081,-457.734529,-457.727369,-457.726425,-457.765944,9
67545,OC12C3CN3C1CC2=O,2.2798,67.99,-0.2326,-0.0372,0.1954,0.123216,29.584,-437.815536,-437.808017,-437.807073,-437.847278,9
67546,OC12C3NC3C1CC2=O,3.0191,68.33,-0.227,-0.0268,0.2002,0.123479,29.662,-437.822952,-437.815313,-437.814369,-437.855082,9
67547,OC12C3NC3C1NC2=N,4.9741,69.94,-0.2283,0.0242,0.2525,0.124943,29.719,-433.982239,-433.974824,-433.97388,-434.013659,9
67548,OC12C3NC3C1NC2=O,5.9944,64.79,-0.2306,0.016,0.2466,0.11291,28.724,-453.887705,-453.880426,-453.879482,-453.919095,9
67549,OC12C3NC3C1OC2=N,2.6796,65.64,-0.245,0.0129,0.2579,0.112452,28.557,-453.866423,-453.859052,-453.858107,-453.898157,9
67550,OC12C3NC3C1OC2=O,6.6465,60.64,-0.2497,-0.0011,0.2485,0.100503,27.475,-473.765658,-473.758578,-473.757634,-473.796992,9
67551,OC12C3OC3C1CC2=O,2.5564,64.55,-0.2434,-0.0348,0.2086,0.110652,28.914,-457.706005,-457.698465,-457.69752,-457.738085,9
67552,OC12C3OC3C1NC2=N,2.6077,65.81,-0.2423,0.0128,0.2551,0.111991,29.149,-453.8699,-453.862322,-453.861377,-453.901826,9
67553,OC12C3OC3C1NC2=O,5.3462,60.92,-0.2442,0.0061,0.2503,0.100114,27.975,-473.770008,-473.7628,-473.761856,-473.801407,9
67554,OC12C3OC3C1OC2=N,2.5103,61.75,-0.2626,0.0031,0.2657,0.09968,27.768,-473.748695,-473.741386,-473.740441,-473.780521,9
67555,OC12C3OC3C1OC2=O,6.0271,56.76,-0.2697,-0.0121,0.2576,0.087723,26.705,-493.647241,-493.640224,-493.639279,-493.678609,9
67556,CC12C3CC1C3C1CN21,1.2324,81.73,-0.2272,0.0964,0.3235,0.173343,29.397,-365.942503,-365.935671,-365.934727,-365.973115,9
67557,CC12C3CC3C3C1CC23,0.2298,85.29,-0.2475,0.1007,0.3482,0.18498,30.329,-349.900203,-349.893219,-349.892275,-349.930925,9
67558,CC12C3CC3C3C1CN23,1.5124,81.63,-0.2174,0.0917,0.3091,0.173253,29.646,-365.931559,-365.924647,-365.923703,-365.962261,9
67559,CC12C3CC3C3C1OC23,2.0296,77.5,-0.2301,0.0897,0.3198,0.160438,29.226,-385.81331,-385.806464,-385.80552,-385.843969,9
67560,CC12C3CC3N3C1CC23,1.6139,81.63,-0.2213,0.0944,0.3157,0.172903,29.778,-365.929376,-365.922456,-365.921511,-365.960059,9
67561,CC12C3CN3C3C1CC23,1.5115,81.64,-0.2277,0.0905,0.3182,0.173291,29.423,-365.940868,-365.934007,-365.933063,-365.971525,9
67562,CC12C3CN3C3C1OC23,1.7658,73.94,-0.2288,0.0755,0.3044,0.148749,28.29,-401.851616,-401.844908,-401.843964,-401.882192,9
67563,CC12C3NC3C3C1CC23,1.5072,81.82,-0.2256,0.0879,0.3135,0.173499,29.549,-365.939567,-365.932696,-365.931752,-365.970243,9
67564,CC12C3NC3C3C1CN23,1.0567,78.12,-0.2185,0.0791,0.2977,0.161761,28.873,-381.969464,-381.962666,-381.961722,-382.00012,9
67565,CC12C3NC3C3C1OC23,2.9361,74.06,-0.2306,0.079,0.3096,0.149044,28.394,-401.852568,-401.845861,-401.844917,-401.883153,9
67566,CC12C3OC1C3C1CN21,1.5406,74.05,-0.2275,0.0787,0.3062,0.148632,28.355,-401.853433,-401.846718,-401.845774,-401.884005,9
67567,CC12C3OC3C3C1CC23,1.8591,77.48,-0.2485,0.0766,0.3251,0.160744,28.825,-385.822005,-385.815216,-385.814272,-385.852669,9
67568,CC12C3OC3C3C1CN23,0.7295,73.87,-0.2287,0.0631,0.2918,0.148958,28.147,-401.850691,-401.843977,-401.843033,-401.881329,9
67569,CC12C3OC3C3C1OC23,1.9116,69.84,-0.2396,0.0628,0.3024,0.1362,27.689,-421.733865,-421.727237,-421.726293,-421.764433,9
67570,OC12C3CC3C3C1CC23,1.5317,77.85,-0.2493,0.0771,0.3264,0.161421,29.148,-385.826947,-385.820222,-385.819278,-385.857437,9
67571,OC12C3CC3C3C1OC23,1.6092,69.98,-0.2406,0.0759,0.3165,0.137243,27.585,-421.740871,-421.734499,-421.733555,-421.771124,9
67572,OC12C3CC3N3C1CC23,0.8722,74.26,-0.2256,0.0629,0.2885,0.149224,28.572,-401.855822,-401.849198,-401.848254,-401.886227,9
67573,OC12C3CN3C3C1CC23,0.7821,74.24,-0.2317,0.0679,0.2996,0.149751,28.214,-401.866077,-401.859495,-401.85855,-401.896478,9
67574,OC12C3CN3C3C1NC23,1.4989,70.53,-0.2282,0.0702,0.2984,0.138614,27.088,-417.902583,-417.896313,-417.895369,-417.932746,9
67575,OC12C3CN3C3C1OC23,0.8162,66.54,-0.2351,0.061,0.296,0.125453,26.728,-437.777315,-437.771051,-437.770107,-437.807513,9
67576,OC12C3NC3C3C1CC23,2.8354,74.36,-0.2284,0.0743,0.3027,0.149892,28.393,-401.8651,-401.858473,-401.857529,-401.895566,9
67577,OC12C3NC3C3C1OC23,2.4653,66.57,-0.2409,0.0715,0.3124,0.125773,26.787,-437.779634,-437.773394,-437.77245,-437.809817,9
67578,OC12C3OC3C3C1CC23,2.6986,70.04,-0.2458,0.0665,0.3123,0.137101,27.677,-421.747204,-421.740655,-421.739711,-421.777659,9
67579,OC12C3OC3C3C1NC23,2.7521,66.38,-0.2463,0.0631,0.3094,0.126097,26.435,-437.784773,-437.778607,-437.777663,-437.814903,9
67580,OC12C3OC3C3C1OC23,3.2929,62.56,-0.2363,0.0564,0.2927,0.112226,26.709,-457.653164,-457.646643,-457.645699,-457.683748,9
67581,CC12C3C4C(CN13)C24O,1.3583,74.03,-0.2188,0.0683,0.2872,0.147982,30.324,-401.889876,-401.882401,-401.881457,-401.921243,9
67582,CC12C3CC4C(C13)C24C,0.2635,85.28,-0.2076,0.0948,0.3024,0.183355,32.312,-349.927263,-349.919368,-349.918424,-349.95897,9
67583,CC12C3CC4C(C13)C24O,1.2873,77.89,-0.2133,0.0751,0.2885,0.159738,31.148,-385.848031,-385.840444,-385.8395,-385.879447,9
67584,CC12C3CC4C(N13)C24O,2.7304,74.06,-0.2176,0.07,0.2876,0.148093,30.26,-401.89268,-401.885231,-401.884286,-401.924004,9
67585,CC12C3CC4N(C13)C24C,1.8438,81.36,-0.2139,0.0851,0.2989,0.171628,31.494,-365.97271,-365.964905,-365.96396,-366.004398,9
67586,CC12C3CN4C(C13)C24C,1.6081,81.45,-0.2147,0.0842,0.2988,0.171599,31.488,-365.970393,-365.962605,-365.96166,-366.002058,9
67587,CC12C3OC4C(C13)C24C,1.5111,77.23,-0.2214,0.0906,0.312,0.159282,30.78,-385.843701,-385.836062,-385.835117,-385.875294,9
67588,CC12C3OC4C(C13)C24O,0.791,69.85,-0.22,0.0684,0.2884,0.135629,29.625,-421.763452,-421.756118,-421.755174,-421.79476,9
67589,OC12C3CC4C(C13)C24O,0.5913,70.3,-0.2122,0.0629,0.2751,0.136264,29.867,-421.768806,-421.761608,-421.760664,-421.79982,9
67590,OC12C3OC4C(C13)C24O,1.5686,62.42,-0.2156,0.053,0.2686,0.111909,28.511,-457.680499,-457.673461,-457.672517,-457.711519,9
67591,CC12C3CC4C(CC13)C24,0.1385,84.09,-0.2374,0.0902,0.3276,0.186205,29.829,-349.969093,-349.962125,-349.961181,-349.999877,9
67592,CC12C3CC4C(CC13)N24,1.4869,80.51,-0.2296,0.0904,0.32,0.174338,29.026,-366.011162,-366.004295,-366.003351,-366.041894,9
67593,CC12C3C4CC1N2CC34,1.5402,80.47,-0.2173,0.0929,0.3101,0.174383,29.017,-366.01001,-366.003179,-366.002235,-366.040692,9
67594,CC12C3CC4C(OC13)C24,1.4381,76.45,-0.2152,0.0915,0.3067,0.162046,28.352,-385.883786,-385.877072,-385.876128,-385.91443,9
67595,CC12C3CC4C1N4CC23,1.6623,80.37,-0.2187,0.0932,0.3119,0.17444,28.943,-366.007601,-366.000766,-365.999822,-366.038298,9
67596,CC12C3CN4C(CN13)C24,0.4022,76.9,-0.2084,0.0921,0.3005,0.162625,28.088,-382.047661,-382.040959,-382.040015,-382.078282,9
67597,CC12C3OC4C(OC13)C24,2.0241,68.93,-0.2017,0.0836,0.2853,0.13772,26.932,-421.792121,-421.785641,-421.784697,-421.822645,9
67598,OC12C3CC4C(CC13)C24,1.3492,76.48,-0.2342,0.0834,0.3176,0.162596,28.644,-385.889713,-385.883115,-385.882171,-385.920102,9
67599,OC12C3CC4C(OC13)C24,2.4075,68.9,-0.2154,0.074,0.2894,0.13841,27.165,-421.803242,-421.796901,-421.795957,-421.833486,9
67600,OC12C3CC4C1N4CC23,0.9373,72.84,-0.2234,0.0774,0.3008,0.150787,27.778,-401.927608,-401.921132,-401.920188,-401.957925,9
67601,OC12C3OC4C(OC13)C24,2.109,61.42,-0.2023,0.0617,0.264,0.114009,25.753,-457.709995,-457.703902,-457.702958,-457.740087,9
67602,CC12C3C4CC1C4CN23,1.5499,80.66,-0.2312,0.1017,0.3328,0.174547,28.366,-365.993773,-365.987163,-365.986219,-366.024274,9
67603,CC12C3C4OC1C4CN23,0.9955,72.86,-0.2229,0.0771,0.3,0.150295,27.065,-401.90832,-401.90189,-401.900945,-401.938765,9
67604,CC12C3CC4C(CC14)C23,0.088,84.59,-0.2446,0.1007,0.3453,0.18626,29.211,-349.95284,-349.946121,-349.945177,-349.983382,9
67605,CC12C3CC4C(CC14)N23,1.6319,80.88,-0.2294,0.1025,0.332,0.174519,28.426,-365.997622,-365.991019,-365.990074,-366.028082,9
67606,CC12C3CC4C(OC14)C23,1.8267,76.69,-0.2353,0.0903,0.3256,0.162187,27.84,-385.870974,-385.864441,-385.863496,-385.901466,9
67607,CC12C3OC4C(CC14)C23,1.4008,76.54,-0.2325,0.0973,0.3297,0.162323,27.692,-385.874546,-385.868089,-385.867145,-385.904951,9
67608,CC12C3OC4C(OC14)C23,1.2262,68.86,-0.2463,0.0828,0.3291,0.138137,26.296,-421.791937,-421.785678,-421.784734,-421.822283,9
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67610,OC12C3CC4C(OC14)C23,2.9398,69.21,-0.2337,0.0729,0.3065,0.138484,26.708,-421.78928,-421.783081,-421.782137,-421.819413,9
67611,OC12C3CC4C1CN4C23,2.4266,73.25,-0.2158,0.0768,0.2926,0.150981,27.208,-401.900765,-401.894525,-401.893581,-401.930859,9
67612,OC12C3CN4C(CC14)C23,1.2606,73.18,-0.2276,0.0765,0.3041,0.151107,27.203,-401.910188,-401.903931,-401.902987,-401.940303,9
67613,OC12C3OC4C(CC14)C23,0.7259,69.07,-0.2259,0.0755,0.3014,0.138689,26.523,-421.793555,-421.787451,-421.786507,-421.823591,9
67614,OC12C3OC4C(NC14)C23,1.2598,65.2,-0.2308,0.0699,0.3007,0.127413,25.727,-437.832461,-437.826485,-437.825541,-437.862443,9
67615,OC12C3OC4C(OC14)C23,1.6867,61.4,-0.2377,0.066,0.3037,0.114364,25.185,-457.7091,-457.703171,-457.702226,-457.73909,9
67616,CC12C3C4CN1C2C34O,1.1487,74.42,-0.2199,0.0738,0.2937,0.147956,30.325,-401.88972,-401.882301,-401.881357,-401.921007,9
67617,CC12C3CC4C1C4(C)C23,0.1514,85.92,-0.208,0.1,0.308,0.183293,32.341,-349.927879,-349.919996,-349.919052,-349.959583,9
67618,CC12C3CC4C1C4(O)C23,1.4632,78.14,-0.2095,0.0807,0.2901,0.159807,31.088,-385.848315,-385.840831,-385.839887,-385.879601,9
67619,CC12C3CC4N1C4(C)C23,1.5766,82.06,-0.2151,0.0891,0.3042,0.171557,31.559,-365.975864,-365.968079,-365.967135,-366.007523,9
67620,CC12C3CN4C1C4(C)C23,1.579,82.05,-0.2152,0.086,0.3012,0.171557,31.506,-365.970914,-365.963135,-365.962191,-366.002584,9
67621,CC12C3OC4C1C4(C)C23,1.4712,77.85,-0.2193,0.0962,0.3155,0.159301,30.773,-385.844079,-385.836459,-385.835514,-385.875664,9
67622,CC12C3OC4C1C4(O)C23,2.6069,70.15,-0.2228,0.0724,0.2952,0.135778,29.499,-421.763778,-421.756577,-421.755633,-421.79492,9
67623,OC12C3CC4C1C4(O)C23,2.3063,70.66,-0.22,0.0744,0.2944,0.13605,30.005,-421.76753,-421.760344,-421.7594,-421.798508,9
67624,OC12C3OC4C1C4(O)C23,1.0766,62.62,-0.2163,0.0667,0.2829,0.111899,28.486,-457.681709,-457.674784,-457.67384,-457.712555,9
67625,CC12C3C4CC1C2(C)N34,1.727,81.79,-0.2145,0.0871,0.3016,0.171701,31.433,-365.972717,-365.964907,-365.963963,-366.004442,9
67626,CC12C3C4CC1C2(O)C34,1.1667,78.11,-0.2134,0.0795,0.2929,0.159747,31.135,-385.847738,-385.840152,-385.839208,-385.87918,9
67627,CC12C3C4CN1C2(C)C34,1.3673,81.83,-0.2153,0.0875,0.3027,0.171448,31.617,-365.973191,-365.965374,-365.96443,-366.0049,9
67628,CC12C3C4N3CC1C24O,1.4365,74.13,-0.2182,0.0713,0.2895,0.14809,30.198,-401.886834,-401.879356,-401.878411,-401.918258,9
67629,CC12C3C4OC1C2(O)C34,0.4464,70.06,-0.2181,0.0725,0.2905,0.135701,29.572,-421.76296,-421.755641,-421.754697,-421.79428,9
67630,CC12C3CC4C(N14)C23O,2.5524,74.44,-0.2182,0.0732,0.2914,0.148129,30.212,-401.892353,-401.884888,-401.883943,-401.923739,9
67631,CC12C3C4CC1C2(C)C34,0.176,85.53,-0.2073,0.098,0.3053,0.183228,32.377,-349.927342,-349.919391,-349.918447,-349.959161,9
67632,CC12C3C4N3CC1C24C,1.8074,81.55,-0.214,0.0852,0.2992,0.171585,31.437,-365.967673,-365.959814,-365.95887,-365.999512,9
67633,CC12C3C4OC1C2(C)C34,1.4771,77.46,-0.221,0.0936,0.3146,0.159221,30.809,-385.843569,-385.835864,-385.834919,-385.875314,9
67634,OC12C3C4CC1C2(O)C34,2.4683,70.71,-0.2202,0.0706,0.2908,0.136006,30.018,-421.765331,-421.758065,-421.75712,-421.796417,9
67635,OC12C3C4N3CC1C24O,2.0061,66.75,-0.2226,0.0627,0.2854,0.124368,29.063,-437.803298,-437.79616,-437.795216,-437.834325,9
67636,OC12C3C4OC1C2(O)C34,1.2973,62.68,-0.2156,0.0634,0.279,0.111933,28.459,-457.679725,-457.67273,-457.671786,-457.710682,9
67637,CC12C3C4CC(CN13)C24,1.3334,81.35,-0.2277,0.0868,0.3145,0.173702,28.999,-365.968478,-365.961625,-365.960681,-365.999224,9
67638,CC12C3C4OC(CN13)C24,1.9798,73.61,-0.2216,0.067,0.2886,0.149639,27.469,-401.891788,-401.885212,-401.884268,-401.922355,9
67639,CC12C3CC4CC(C13)C24,0.3506,85.02,-0.2299,0.0928,0.3227,0.18555,29.807,-349.928192,-349.921226,-349.920282,-349.958997,9
67640,CC12C3CC4CC(C14)N23,1.7808,81.28,-0.2149,0.0872,0.3021,0.173638,29.157,-365.968497,-365.961594,-365.960649,-365.999273,9
67641,CC12C3CC4CN(C13)C24,1.5575,81.27,-0.2031,0.0818,0.2848,0.173956,28.857,-365.962457,-365.955625,-365.954681,-365.993197,9
67642,CC12C3CC4OC(C13)C24,2.0464,77.18,-0.2321,0.0778,0.3099,0.161574,28.271,-385.853539,-385.846853,-385.845908,-385.884163,9
67643,CC12C3CN4CC(C14)N23,0.7365,77.77,-0.205,0.0737,0.2786,0.162001,28.228,-381.99853,-381.991768,-381.990824,-382.029226,9
67644,CC12C3OC4CC(C13)C24,1.5327,77.59,-0.2202,0.0887,0.3089,0.161352,28.431,-385.847374,-385.840625,-385.83968,-385.878062,9
67645,CC12C3OC4CN(C13)C24,0.9851,73.91,-0.2018,0.071,0.2728,0.149635,27.523,-401.879225,-401.872594,-401.87165,-401.909867,9
67646,OC12C3CC4CC(C13)C24,1.3319,77.26,-0.2335,0.0787,0.3122,0.16191,28.681,-385.848734,-385.842068,-385.841124,-385.879241,9
67647,OC12C3CC4CN(C13)C24,2.7896,73.55,-0.2038,0.0725,0.2763,0.150307,27.728,-401.881876,-401.875365,-401.874421,-401.912277,9
67648,OC12C3CC4OC(C13)C24,2.1722,69.55,-0.236,0.0726,0.3086,0.137861,27.159,-421.773322,-421.766931,-421.765987,-421.803655,9
67649,OC12C3OC4CC(C13)C24,0.5643,69.8,-0.2181,0.0737,0.2917,0.137654,27.317,-421.76703,-421.76058,-421.759636,-421.797417,9
67650,OC12C3OC4CN(C13)C24,1.5815,66.16,-0.2023,0.0656,0.2679,0.125948,26.397,-437.797696,-437.791384,-437.79044,-437.827998,9
67651,CC12C3C4C(CC14)CN23,1.2677,81.27,-0.2278,0.0844,0.3122,0.173652,28.991,-365.968546,-365.961724,-365.96078,-365.999241,9
67652,CC12C3C4C(CN13)OC24,1.6135,73.74,-0.2216,0.067,0.2886,0.149598,27.475,-401.892121,-401.885547,-401.884603,-401.922679,9
67653,CC12C3CC4CC1C4C23,0.1953,84.95,-0.2315,0.0933,0.3248,0.185528,29.788,-349.928374,-349.92145,-349.920506,-349.959112,9
67654,CC12C3CC4CC1C4N23,1.6425,80.82,-0.2194,0.0826,0.302,0.173926,28.976,-365.975384,-365.968534,-365.96759,-366.006117,9
67655,CC12C3CC4CC1N4C23,1.6605,81.1,-0.2158,0.0843,0.3001,0.173992,28.871,-365.96762,-365.9608,-365.959856,-365.998332,9
67656,CC12C3CC4OC1C4C23,1.7897,77.32,-0.2316,0.0778,0.3094,0.161541,28.268,-385.853935,-385.847245,-385.846301,-385.884564,9
67657,CC12C3CC4OC1C4N23,0.4107,73.38,-0.2339,0.0611,0.295,0.149811,27.484,-401.898659,-401.892045,-401.8911,-401.929276,9
67658,CC12C3OC4CC1C4C23,1.4712,77.47,-0.2218,0.0859,0.3077,0.161259,28.449,-385.847907,-385.841189,-385.840245,-385.87854,9
67659,CC12C3OC4CN1C4C23,0.6406,73.85,-0.2036,0.0732,0.2768,0.149516,27.595,-401.882292,-401.875705,-401.874761,-401.912835,9
67660,OC12C3CC4CC1C4C23,1.2217,77.25,-0.2377,0.0803,0.318,0.161808,28.703,-385.851119,-385.844478,-385.843534,-385.881582,9
67661,OC12C3CC4CC1N4C23,2.5847,73.5,-0.2165,0.074,0.2904,0.150311,27.741,-401.88968,-401.883166,-401.882222,-401.920086,9
67662,OC12C3CC4OC1C4C23,1.3112,69.61,-0.229,0.0728,0.3018,0.137867,27.127,-421.776093,-421.76973,-421.768785,-421.806379,9
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67664,OC12C3OC4CC1C4C23,0.7442,69.78,-0.2213,0.0744,0.2958,0.137555,27.332,-421.770103,-421.763682,-421.762738,-421.800443,9
67665,CC12C3C=CC1=CCN23,1.2726,82.29,-0.1994,-0.0275,0.1719,0.148094,29.702,-364.727959,-364.72067,-364.719725,-364.759081,9
67666,CC12C3CC=C1C=CC23,0.5108,86.36,-0.1895,-0.0146,0.1749,0.160417,30.154,-348.697649,-348.690343,-348.689399,-348.728764,9
67667,OC12C3CC=C1C=CC23,1.2975,79.33,-0.196,-0.0232,0.1729,0.136798,29.012,-384.620734,-384.613747,-384.612803,-384.651518,9
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67669,CC12C3CCC(C13)C2=O,3.3719,79.07,-0.2288,0.0068,0.2355,0.160591,30.438,-385.90609,-385.898321,-385.897377,-385.938172,9
67670,CC12C3CCC(N13)C2=O,2.7661,75.63,-0.2376,-0.0126,0.2251,0.148835,29.618,-401.950599,-401.942906,-401.941962,-401.982717,9
67671,CC12C3CCN(C13)C2=O,3.9205,75.26,-0.2372,0.0047,0.2419,0.149223,29.348,-401.950647,-401.943115,-401.942171,-401.982479,9
67672,CC12C3COC(C13)C2=O,3.9493,71.97,-0.2253,-0.0045,0.2208,0.136405,28.956,-421.820724,-421.813185,-421.812241,-421.852663,9
67673,CC12C3OCC(C13)C2=O,3.1375,72.14,-0.2391,-0.0005,0.2386,0.136288,28.986,-421.821799,-421.814269,-421.813325,-421.853738,9
67674,OC12C3CCC(C13)C2=O,2.7108,72.06,-0.2375,0.004,0.2415,0.137178,29.078,-421.829656,-421.822349,-421.821405,-421.861225,9
67675,OC12C3CCN(C13)C2=N,2.0899,73.17,-0.2388,0.0147,0.2535,0.137806,29.015,-417.971964,-417.964706,-417.963762,-418.003407,9
67676,OC12C3CCN(C13)C2=O,3.9108,68.05,-0.2377,-0.0022,0.2355,0.125542,28.166,-437.870617,-437.86343,-437.862486,-437.902048,9
67677,OC12C3COC(C13)C2=O,2.97,65.17,-0.2322,-0.0062,0.226,0.113012,27.549,-457.7445,-457.737459,-457.736515,-457.775856,9
67678,OC12C3OCC(C13)C2=O,2.7642,64.77,-0.2369,-0.0073,0.2296,0.112508,27.88,-457.741334,-457.734113,-457.733169,-457.7729,9
67679,CC12C3CC=C1COC23,1.1551,80.68,-0.2193,-0.0196,0.1997,0.160744,29.777,-385.838178,-385.830863,-385.829919,-385.869426,9
67680,CC12C3CCC1=CCC23,0.4877,87.99,-0.2196,0.0005,0.2201,0.184831,31.259,-349.928051,-349.920514,-349.919569,-349.959415,9
67681,CC12C3COC1=NCC23,3.3478,75.39,-0.2447,-0.0237,0.221,0.149165,28.827,-401.894724,-401.887558,-401.886614,-401.9259,9
67682,OC12C3CC=C1COC23,0.5713,73.46,-0.2239,-0.0254,0.1985,0.13693,28.755,-421.758908,-421.751846,-421.750902,-421.789901,9
67683,OC12C3CCC1=CCC23,1.1403,80.72,-0.2274,-0.0061,0.2213,0.161289,30.084,-385.850587,-385.843395,-385.842451,-385.881576,9
67684,OC12C3CNC1=NCC23,2.7716,71.91,-0.2324,-0.0276,0.2048,0.138596,28.285,-417.936872,-417.930024,-417.92908,-417.967616,9
67685,OC12C3COC1=NCC23,2.9615,68.16,-0.2431,-0.0307,0.2124,0.125554,27.67,-437.814015,-437.807197,-437.806253,-437.844799,9
67686,CC12C3CCC1C(=O)C23,3.7338,79.28,-0.2288,0.0051,0.234,0.160625,30.414,-385.905518,-385.89784,-385.896896,-385.937466,9
67687,CC12C3CCC1C(=O)N23,4.5221,75.04,-0.2342,0.0013,0.2355,0.148841,29.668,-401.953545,-401.945969,-401.945025,-401.985396,9
67688,CC12C3CCN1C(=O)C23,4.165,75.38,-0.2386,0.0043,0.2429,0.149278,29.331,-401.952344,-401.944912,-401.943968,-401.984005,9
67689,CC12C3COC1C(=N)N23,3.2857,73.36,-0.2358,0.0048,0.2406,0.137077,28.894,-417.965054,-417.957643,-417.956699,-417.996743,9
67690,CC12C3COC1C(=O)C23,4.2202,72.37,-0.2248,-0.0061,0.2187,0.136545,28.893,-421.819972,-421.812514,-421.81157,-421.8518,9
67691,CC12C3COC1C(=O)N23,4.1883,68.24,-0.2381,-0.0128,0.2253,0.124677,28.161,-437.864937,-437.857587,-437.856643,-437.896662,9
67692,CC12C3N1CCC2C3=O,2.8844,75.81,-0.2272,-0.0079,0.2193,0.14876,29.564,-401.941865,-401.93434,-401.933396,-401.973677,9
67693,CC12C3OCC1C(=O)C23,3.6849,72.29,-0.2391,-0.0018,0.2374,0.13634,28.967,-421.821209,-421.813766,-421.812822,-421.852999,9
67694,OC12C3CCC1C(=O)C23,2.474,71.92,-0.2326,0.0006,0.2332,0.136982,29.241,-421.824842,-421.817514,-421.81657,-421.856427,9
67695,OC12C3COC1C(=O)C23,4.3045,64.75,-0.2281,-0.013,0.2151,0.112677,27.825,-457.736813,-457.729629,-457.728684,-457.768371,9
67696,OC12C3OCC1C(=O)C23,3.9083,64.74,-0.2425,-0.009,0.2335,0.112474,27.923,-457.737939,-457.730755,-457.729811,-457.769479,9
67697,CC12C3CCC1C=CC23,0.3271,85.56,-0.2181,0.0205,0.2387,0.185522,30.863,-349.969389,-349.962058,-349.961113,-350.000518,9
67698,CC12C3COC1C=CC23,1.5923,78.09,-0.2269,0.0065,0.2334,0.161643,29.288,-385.887975,-385.880875,-385.879931,-385.918989,9
67699,CC12C3OCC1C=CC23,1.4744,78.58,-0.2128,0.0163,0.2291,0.161286,29.358,-385.885732,-385.878605,-385.877661,-385.916774,9
67700,OC12C3CCC1C=CC23,1.0052,78.28,-0.2203,0.0163,0.2366,0.161983,29.671,-385.891831,-385.884859,-385.883915,-385.92259,9
67701,OC12C3COC1C=CC23,2.193,70.73,-0.2257,0.0007,0.2264,0.138045,28.113,-421.808053,-421.801304,-421.80036,-421.8387,9
67702,OC12C3OCC1C=CC23,1.2229,71.42,-0.2181,0.0123,0.2304,0.137584,28.257,-421.806308,-421.799505,-421.79856,-421.837005,9
67703,CC12C3CCC1CCC23,0.1918,87.36,-0.2474,0.0786,0.326,0.209477,32.292,-351.179524,-351.171736,-351.170792,-351.211313,9
67704,CC12C3CCC1COC23,1.6032,80.4,-0.2275,0.0842,0.3117,0.185359,30.78,-387.098884,-387.091347,-387.090402,-387.130436,9
67705,CC12C3CCC1OCC23,1.6358,80.54,-0.237,0.0814,0.3183,0.185299,30.823,-387.10265,-387.095012,-387.094068,-387.134461,9
67706,CC12C3COC1CCN23,0.4384,77.18,-0.2293,0.0886,0.3179,0.173314,30.078,-403.141284,-403.133788,-403.132844,-403.172945,9
67707,CC12C3COC1COC23,1.8867,73.48,-0.2352,0.0891,0.3243,0.161243,29.27,-423.01997,-423.012624,-423.01168,-423.051459,9
67708,CC12C3COC1OCC23,2.7998,73.16,-0.2496,0.081,0.3306,0.161663,29.065,-423.030803,-423.023463,-423.022519,-423.062435,9
67709,CC12C3OCC1COC23,2.6769,73.46,-0.2199,0.0868,0.3067,0.161048,29.292,-423.012306,-423.00493,-423.003986,-423.043872,9
67710,OC12C3CCC1CCC23,1.2913,79.95,-0.2399,0.077,0.3169,0.185892,31.156,-387.10126,-387.09381,-387.092865,-387.132697,9
67711,OC12C3CCC1COC23,1.2198,73.09,-0.2277,0.0735,0.3012,0.161691,29.663,-423.019513,-423.0123,-423.011356,-423.050736,9
67712,OC12C3CCC1OCC23,0.9086,73.18,-0.2358,0.0776,0.3134,0.161771,29.611,-423.023507,-423.016254,-423.01531,-423.054892,9
67713,OC12C3COC1COC23,1.7174,66.21,-0.239,0.0645,0.3035,0.137499,28.17,-458.939073,-458.932038,-458.931094,-458.970244,9
67714,OC12C3COC1OCC23,2.5384,65.85,-0.2536,0.0684,0.322,0.13797,27.913,-458.9503,-458.943318,-458.942374,-458.981536,9
67715,OC12C3OCC1COC23,2.6237,66.32,-0.2221,0.0658,0.2879,0.137418,28.149,-458.932327,-458.925319,-458.924375,-458.963476,9
67716,CC12C=C3CC4C1C2C34,1.3681,84.72,-0.1922,-0.0154,0.1767,0.160473,29.015,-348.657952,-348.65124,-348.650296,-348.688388,9
67717,CC12C=C3CC4C1N2C34,1.9091,80.77,-0.2051,-0.0292,0.1759,0.148857,28.056,-364.702998,-364.6964,-364.695455,-364.733406,9
67718,CC12C=C3CC4C3C1N24,0.5345,81.54,-0.2081,-0.0307,0.1775,0.148409,28.459,-364.699522,-364.692801,-364.691856,-364.730027,9
67719,CC12C=C3CN4C1C2C34,2.6743,89.07,-0.2134,-0.0274,0.186,0.148181,30.428,-364.807169,-364.79934,-364.798396,-364.83929,9
67720,CC12N=C3NC4C1C2C34,3.5298,76.43,-0.2099,-0.0442,0.1657,0.136573,27.779,-380.743135,-380.736623,-380.735678,-380.773452,9
67721,CC12N=C3OC4C1C2C34,3.6418,71.65,-0.2087,-0.0537,0.155,0.123638,27.361,-400.620403,-400.61391,-400.612966,-400.650718,9
67722,OC12C=C3CC4C1C2C34,1.0115,77.22,-0.1993,-0.0207,0.1786,0.136786,27.83,-384.58027,-384.573882,-384.572938,-384.610393,9
67723,OC12C=C3CN4C1C2C34,3.2174,81.23,-0.2015,-0.0249,0.1766,0.125065,29.106,-400.733842,-400.726426,-400.725482,-400.765497,9
67724,CC12C=CC(C=C1)C2=O,2.3613,77.1,-0.2453,-0.0044,0.2409,0.136318,29.747,-384.709605,-384.702208,-384.701264,-384.741007,9
67725,OC12C=CC(C=C1)C2=O,3.7343,69.97,-0.2515,-0.0077,0.2437,0.112108,28.815,-420.629163,-420.621769,-420.620824,-420.661415,9
67726,CC12C=CC3(C)C1CC23,0.0441,86.92,-0.2155,0.0097,0.2252,0.182418,33.217,-349.90879,-349.900821,-349.899877,-349.940385,9
67727,CC12C=CC3(C)C1CN23,1.5355,83.18,-0.2091,-0.0027,0.2064,0.170768,32.501,-365.939796,-365.931901,-365.930957,-365.971405,9
67728,CC12C=CC3(C)C1OC23,1.6644,79.43,-0.229,-0.0046,0.2245,0.158005,32.012,-385.824019,-385.81624,-385.815296,-385.855443,9
67729,CC12C=CC3(O)C1CC23,1.3319,79.26,-0.2215,0.0046,0.226,0.158957,31.966,-385.835501,-385.827851,-385.826907,-385.866775,9
67730,CC12C=CC3(O)C1NC23,2.0991,75.6,-0.2255,-0.0037,0.2217,0.147705,31.144,-401.870532,-401.863031,-401.862087,-401.901686,9
67731,CC12C=CC3(O)C1OC23,2.7305,71.9,-0.2281,-0.0101,0.218,0.134188,30.939,-421.744939,-421.737352,-421.736408,-421.776242,9
67732,OC12C=CC3(O)C1CC23,1.2755,71.76,-0.227,-0.0008,0.2262,0.135437,30.727,-421.760862,-421.753532,-421.752587,-421.791816,9
67733,OC12C=CC3(O)C1NC23,2.2187,67.91,-0.2314,-0.0086,0.2227,0.124463,29.521,-437.798017,-437.791008,-437.790064,-437.828735,9
67734,OC12C=CC3(O)C1OC23,3.1719,64.5,-0.2265,-0.0156,0.2109,0.110322,29.88,-457.664833,-457.657435,-457.656491,-457.69602,9
67735,CC12C=CC3(C)CC1C23,0.3432,87.11,-0.2163,0.0218,0.2382,0.182702,33.298,-349.938423,-349.930385,-349.929441,-349.970082,9
67736,CC12C=CC3(C)CC1N23,1.4675,83.19,-0.21,0.0081,0.2181,0.17108,32.479,-365.987762,-365.979816,-365.978872,-366.0194,9
67737,CC12C=CC3(C)CN1C23,1.463,83.61,-0.2213,0.0072,0.2285,0.170902,32.564,-365.978087,-365.970105,-365.969161,-366.009769,9
67738,CC12C=CC3(C)OC1C23,1.4826,79.93,-0.2189,0.0065,0.2254,0.158228,32.148,-385.858174,-385.850289,-385.849345,-385.889759,9
67739,CC12C=CC3(O)CC1C23,1.1292,79.55,-0.2238,0.0167,0.2405,0.158878,32.267,-385.862531,-385.854665,-385.85372,-385.894118,9
67740,CC12C=CC3(O)CN1C23,2.2489,76.26,-0.2251,-0.0026,0.2225,0.147377,31.307,-401.903117,-401.895486,-401.894542,-401.934463,9
67741,CC12CC3C1C3(O)C=C2,1.3216,79.35,-0.2199,0.0178,0.2377,0.159014,32.176,-385.859696,-385.851966,-385.851021,-385.89105,9
67742,CC12OC3C1C3(O)C=C2,0.3709,72.2,-0.2169,0.0017,0.2186,0.134541,31.009,-421.778401,-421.770841,-421.769897,-421.809655,9
67743,OC12C=CC3(O)CC1C23,2.4774,71.94,-0.2281,0.0124,0.2405,0.135105,31.171,-421.78365,-421.776064,-421.77512,-421.814987,9
67744,CC12C=CC34CC(C13)C24,0.0816,83.76,-0.2157,0.0055,0.2212,0.159875,29.423,-348.651308,-348.644465,-348.643521,-348.681867,9
67745,CC12C=CC34CC(C13)N24,1.5552,79.84,-0.2168,-0.0062,0.2107,0.148067,28.753,-364.69231,-364.685542,-364.684598,-364.722835,9
67746,CC12C=CC34CN(C13)C24,1.6659,79.8,-0.2238,-0.0032,0.2206,0.147983,28.773,-364.678396,-364.671614,-364.670669,-364.708945,9
67747,CC12C=CC34OC(C13)C24,2.1356,75.35,-0.2245,-0.0079,0.2166,0.135218,28.449,-384.553648,-384.546958,-384.546014,-384.584122,9
67748,OC12C=CC34CC(C13)C24,1.341,76.19,-0.2227,-0.0003,0.2224,0.136372,28.207,-384.577244,-384.570686,-384.569742,-384.607554,9
67749,OC12C=CC34CN(C13)C24,2.7839,72.34,-0.2286,-0.0093,0.2193,0.124333,27.601,-400.602569,-400.596045,-400.5951,-400.63291,9
67750,OC12C=CC34OC(C13)C24,2.2398,67.95,-0.2293,-0.0138,0.2155,0.111596,27.254,-420.478398,-420.471998,-420.471054,-420.508605,9
67751,CC12C=CC3=CCC1C23,0.6614,86.74,-0.1887,-0.0148,0.1739,0.160264,30.152,-348.694468,-348.687213,-348.686269,-348.7255,9
67752,CC12C=CC3=CCN1C23,1.336,82.89,-0.1986,-0.0281,0.1705,0.147921,29.689,-364.725566,-364.718297,-364.717353,-364.756654,9
67753,OC12C=CC3=CCC1C23,1.7588,79.06,-0.193,-0.0174,0.1756,0.136565,29.039,-384.617929,-384.610984,-384.61004,-384.648647,9
67754,CC12C=CC3C(C13)C2=O,3.1585,76.02,-0.2166,-0.0132,0.2034,0.136269,29.24,-384.686935,-384.679651,-384.678707,-384.718301,9
67755,CC12C=CC3C(N13)C2=O,2.5839,72.63,-0.2227,-0.0334,0.1893,0.124559,28.379,-400.72952,-400.722342,-400.721398,-400.760821,9
67756,CC12C=CC3C1N3C2=O,4.0292,72.09,-0.2366,-0.0293,0.2073,0.124473,28.462,-400.730448,-400.723261,-400.722317,-400.761751,9
67757,CC12N=CN3C(C13)C2=O,2.6349,68.23,-0.234,-0.0383,0.1958,0.112736,27.342,-416.779613,-416.772604,-416.77166,-416.810814,9
67758,OC12C=CC3C(C13)C2=O,2.874,68.64,-0.2271,-0.0159,0.2112,0.112995,27.669,-420.612157,-420.605403,-420.604459,-420.642924,9
67759,OC12C=CC3C1N3C2=N,1.8277,70.08,-0.2471,-0.0227,0.2243,0.113353,27.907,-416.75746,-416.750595,-416.74965,-416.788316,9
67760,OC12C=CC3C1N3C2=O,2.8913,64.83,-0.2454,-0.0327,0.2127,0.100933,27.121,-436.653827,-436.647027,-436.646083,-436.684736,9
67761,CC12C=CC3C(C=C1)C23,0.153,84.23,-0.2199,0.0131,0.233,0.161132,29.828,-348.756465,-348.749497,-348.748553,-348.787106,9
67762,CC12C=CC3C(C=C1)N23,1.541,80.51,-0.2083,0.0022,0.2105,0.14932,28.893,-364.800654,-364.793823,-364.792879,-364.831226,9
67763,CC12C=CC3C1N3C=N2,1.9114,75.88,-0.2398,-0.0113,0.2285,0.137695,28.135,-380.855866,-380.849043,-380.848099,-380.886474,9
67764,OC12C=CC3C(C=C1)C23,1.3131,76.94,-0.2299,0.0075,0.2373,0.137053,28.859,-384.680783,-384.673762,-384.672818,-384.712153,9
67765,CC12C=CC3C1C2C3=O,3.4344,76.77,-0.2177,-0.0124,0.2052,0.13632,29.151,-384.686304,-384.679113,-384.678169,-384.717544,9
67766,CC12C=CC3C1N2C3=O,4.0915,72.97,-0.238,-0.0279,0.2101,0.124451,28.431,-400.732684,-400.725579,-400.724635,-400.763857,9
67767,CC12C=CC3N1C2C3=O,2.977,73.31,-0.2237,-0.0323,0.1914,0.124592,28.283,-400.728995,-400.721917,-400.720973,-400.760165,9
67768,CC12C=CN3C1C2C3=O,4.1915,72.75,-0.2213,-0.0209,0.2005,0.124495,28.309,-400.726262,-400.719194,-400.71825,-400.7574,9
67769,CC12N=CN3C1C2C3=N,2.1527,74.25,-0.2441,-0.0301,0.214,0.125309,28.044,-396.887614,-396.880611,-396.879667,-396.918679,9
67770,CC12N=CN3C1C2C3=O,3.3924,68.9,-0.2486,-0.0411,0.2075,0.113038,27.201,-416.788043,-416.781138,-416.780194,-416.819107,9
67771,OC12C=CC3C1C2C3=O,2.4808,69.35,-0.2226,-0.0177,0.205,0.112551,28.025,-420.607892,-420.601025,-420.60008,-420.638806,9
67772,OC12C=CN3C1C2C3=O,3.6495,65.6,-0.2246,-0.0261,0.1985,0.10077,27.197,-436.647431,-436.640689,-436.639745,-436.678228,9
67773,CC12C=CC3C1C=CC23,0.0846,82.93,-0.2172,-0.0208,0.1964,0.160691,29.801,-348.712927,-348.706034,-348.705089,-348.743455,9
67774,OC12C=CC3C1C=CC23,1.3351,75.55,-0.2158,-0.0226,0.1932,0.136959,28.712,-384.638177,-384.631472,-384.630528,-384.668586,9
67775,CC12C=CC3C1CCC23,0.291,85.7,-0.2128,0.0183,0.2312,0.185087,30.839,-349.944023,-349.936823,-349.935879,-349.974932,9
67776,CC12C=CC3C1CCN23,1.3936,81.9,-0.2151,0.0091,0.2242,0.173278,30.13,-365.97486,-365.967805,-365.966861,-366.005638,9
67777,CC12C=CC3C1COC23,1.2118,78.88,-0.2203,0.0119,0.2322,0.160933,29.391,-385.8651,-385.858118,-385.857174,-385.895907,9
67778,OC12C=CC3C1CCC23,1.1461,78.38,-0.2183,0.0126,0.2309,0.161446,29.725,-385.87157,-385.864591,-385.863647,-385.9023,9
67779,OC12C=CC3C1COC23,1.1025,71.23,-0.2233,0.007,0.2302,0.137629,27.969,-421.792504,-421.785935,-421.78499,-421.822904,9
67780,CC12C=CC3C1C1C2N31,1.737,77.93,-0.2295,0.0014,0.2309,0.149581,27.828,-364.751828,-364.745339,-364.744395,-364.782094,9
67781,CC12C=CC3C4C(C13)N24,1.5376,78.08,-0.2295,0.0031,0.2326,0.149447,27.903,-364.754327,-364.747832,-364.746888,-364.784585,9
67782,CC12C=CC3C4C(C14)C23,0.2971,81.63,-0.2313,0.0164,0.2477,0.161342,28.621,-348.710648,-348.704088,-348.703144,-348.740922,9
67783,CC12C=CC3C4C(C14)N23,1.6878,77.95,-0.2149,0.0065,0.2215,0.149541,27.858,-364.747078,-364.74062,-364.739676,-364.77729,9
67784,CC12C=CC3C4C1N4C23,1.7689,77.25,-0.2386,0.0044,0.243,0.149893,27.612,-364.757331,-364.75088,-364.749936,-364.78759,9
67785,OC12C=CC3C1C1C2N31,2.3188,70.66,-0.23,-0.0069,0.2231,0.125993,26.602,-400.674828,-400.668665,-400.667721,-400.704793,9
67786,OC12C=CC3C4C(C14)C23,1.1996,74.25,-0.231,0.0079,0.2389,0.137775,27.389,-384.6347,-384.628464,-384.62752,-384.664685,9
67787,OC12C=CC3C4C1N4C23,2.7691,69.99,-0.2411,-0.0044,0.2367,0.126252,26.397,-400.680062,-400.673932,-400.672988,-400.710028,9
67788,CC12C=CC3C4C1C2N34,1.5982,79.25,-0.2224,0.0127,0.2351,0.149265,28.627,-364.753635,-364.746925,-364.745981,-364.784097,9
67789,CC12C=CC3C4C3C1C24,0.5386,82.61,-0.2126,0.0273,0.2399,0.16105,29.483,-348.71159,-348.704798,-348.703854,-348.742066,9
67790,CC12C=CC3C4C3N1C24,1.3682,79.41,-0.2219,0.0144,0.2364,0.149145,28.712,-364.756188,-364.749459,-364.748515,-364.786676,9
67791,OC12C=CC3C4C1C2N34,0.898,71.86,-0.2269,0.0059,0.2329,0.125401,27.541,-400.675409,-400.669003,-400.668058,-400.705569,9
67792,OC12C=CC3C4C3C1C24,1.3617,75.15,-0.2138,0.0212,0.235,0.13716,28.429,-384.634106,-384.627598,-384.626653,-384.664309,9
67793,CC12C=CC3C=CC1C23,0.245,84.68,-0.2157,0.0143,0.2301,0.161296,29.636,-348.756204,-348.749202,-348.748258,-348.78697,9
67794,CC12C=CC3C=CC1N23,1.6003,80.79,-0.2056,0.0033,0.2089,0.149541,28.709,-364.800399,-364.793516,-364.792572,-364.831135,9
67795,CC12C=CC3N=CN1C23,2.2868,76.65,-0.2355,-0.0109,0.2246,0.137841,28.018,-380.856723,-380.849823,-380.848879,-380.88751,9
67796,CC12N=CN3C=NC1C23,1.3602,71.39,-0.2281,-0.029,0.1991,0.126323,26.712,-396.903725,-396.897157,-396.896212,-396.934248,9
67797,NC12C=CN3C=NC1C23,2.6051,71.68,-0.2088,-0.0101,0.1987,0.12706,27.374,-396.887042,-396.880509,-396.879564,-396.917399,9
67798,OC12C=CC3C=CC1C23,1.3147,76.98,-0.2133,0.0105,0.2238,0.13751,28.597,-384.678246,-384.671518,-384.670574,-384.708731,9
67799,OC12C=CN3C=NC1C23,1.621,67.92,-0.2103,-0.0128,0.1975,0.114064,26.737,-416.76399,-416.757555,-416.756611,-416.794286,9
67800,CC12C3CC1C=CC23O,1.203,79.52,-0.2178,0.0184,0.2362,0.159521,31.919,-385.862175,-385.854369,-385.853425,-385.893706,9
67801,CC12C3OC1C=CC23O,0.7707,72.13,-0.2168,-0.0007,0.216,0.135154,30.667,-421.775935,-421.76831,-421.767366,-421.807388,9
67802,CC12C=CC3CC1C23C,0.5005,86.97,-0.2144,0.0222,0.2366,0.183188,33.063,-349.939502,-349.931416,-349.930472,-349.971291,9
67803,CC12C=CC3CC1C23O,1.4906,79.79,-0.2201,0.0206,0.2407,0.15959,31.887,-385.862195,-385.854408,-385.853464,-385.89371,9
67804,CC12C=CC3CN1C23C,1.3726,83.5,-0.2197,0.0082,0.2278,0.171131,32.504,-365.981742,-365.973663,-365.972718,-366.013617,9
67805,CC12C=CC3NC1C23O,1.9301,75.98,-0.2096,0.0131,0.2228,0.148087,31.277,-401.890227,-401.882555,-401.881611,-401.921667,9
67806,CC12C=CC3OC1C23C,1.7933,79.53,-0.2177,0.0038,0.2215,0.158716,31.879,-385.854624,-385.846648,-385.845704,-385.886453,9
67807,CC12C=CC3OC1C23O,1.0385,72.54,-0.2219,0.0005,0.2223,0.135293,30.597,-421.776322,-421.768735,-421.767791,-421.807737,9
67808,OC12C=CC3CC1C23O,2.0199,71.97,-0.2196,0.0143,0.2339,0.135792,30.764,-421.783273,-421.775741,-421.774797,-421.814536,9
67809,OC12C=CC3NC1C23O,1.2452,68.23,-0.2089,0.0068,0.2157,0.124122,30.304,-437.811285,-437.803739,-437.802795,-437.842666,9
67810,OC12C=CC3OC1C23O,1.925,64.99,-0.2222,-0.0054,0.2168,0.111236,29.714,-457.695821,-457.688319,-457.687375,-457.727264,9
67811,CC12C=CC3CC1C2C3,0.3934,86.01,-0.2188,0.0273,0.2461,0.186048,30.589,-349.982046,-349.97496,-349.974016,-350.012812,9
67812,CC12C=CC3CC1C2O3,1.3563,78.59,-0.2214,0.0155,0.2369,0.161754,29.269,-385.89878,-385.891885,-385.890941,-385.929467,9
67813,CC12C=CC3OC1C2O3,1.6026,71.13,-0.2304,0.0055,0.2358,0.137435,27.862,-421.818525,-421.811837,-421.810893,-421.849133,9
67814,OC12C=CC3CC1C2C3,1.3379,78.38,-0.2211,0.0219,0.243,0.162291,29.48,-385.90454,-385.897781,-385.896837,-385.934976,9
67815,OC12C=CC3CC1C2O3,0.4106,71.01,-0.2184,0.0095,0.228,0.137966,28.157,-421.820325,-421.813771,-421.812826,-421.850654,9
67816,OC12C=CC3OC1C2O3,1.6952,63.72,-0.2312,-0.0006,0.2305,0.113679,26.69,-457.738698,-457.732395,-457.731451,-457.768881,9
67817,CC12C=CC3CC1CC23,0.1621,85.83,-0.2266,0.0203,0.2468,0.185935,30.177,-349.950343,-349.943437,-349.942493,-349.98095,9
67818,CC12C=CC3CC1OC23,1.5471,78.33,-0.2319,0.0088,0.2407,0.161698,28.825,-385.873518,-385.866824,-385.86588,-385.903978,9
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67820,OC12C=CC3CC1CC23,1.4355,78.27,-0.2316,0.0165,0.2481,0.162105,29.154,-385.875797,-385.869095,-385.868151,-385.906225,9
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67865,CC12N=COC1CC2=O,3.0126,69.12,-0.2421,-0.0358,0.2063,0.123909,29.049,-437.909291,-437.901576,-437.900632,-437.941607,9
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67870,OC12C=CCC1NC2=O,3.1529,70.18,-0.2398,-0.0042,0.2356,0.124809,29.856,-437.913568,-437.905668,-437.904724,-437.946003,9
67871,OC12C=CCC1OC2=N,1.9108,71.09,-0.2584,-0.008,0.2504,0.124901,29.272,-437.892019,-437.884426,-437.883482,-437.923953,9
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67880,CC12N=CNC3C1OC23,3.4538,71.9,-0.2237,0.0187,0.2423,0.137034,29.036,-417.953957,-417.946648,-417.945704,-417.985412,9
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67910,OC12CC(=O)C1C1CC21,3.4278,71.29,-0.2281,-0.0246,0.2035,0.134921,30.387,-421.783497,-421.775962,-421.775018,-421.815209,9
67911,OC12CC(=O)C1C1NC21,4.7006,68.17,-0.2241,-0.0171,0.2069,0.123321,29.696,-437.822653,-437.815221,-437.814277,-437.85429800000003,9
67912,OC12CC(=O)C1C1OC21,3.743,64.18,-0.2377,-0.0258,0.2119,0.110446,29.015,-457.705445,-457.698041,-457.697097,-457.73718,9
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67914,CC12CC(=N)N1C2C#N,4.8279,75.67,-0.2619,-0.0171,0.2448,0.123766,30.776,-396.903684,-396.895444,-396.8945,-396.936462,9
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67924,CC12OC(=O)C1C2C#N,6.466,67.16,-0.2959,-0.0294,0.2666,0.099809,28.843,-436.696962,-436.689074,-436.688129,-436.72957,9
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67927,CC12CC(=O)C1C2C=O,3.713,75.46,-0.2515,-0.0386,0.2128,0.133883,31.597,-421.829899,-421.82139,-421.820445,-421.863262,9
67928,CC12CC(=O)C1N2C=O,4.6446,72.63,-0.2469,-0.0306,0.2163,0.121992,30.801,-437.877093,-437.86868,-437.867736,-437.910359,9
67929,CC12CC(=O)N1C2C=O,5.3692,71.21,-0.2493,-0.0547,0.1946,0.122012,30.746,-437.876997,-437.86867,-437.867726,-437.909777,9
67930,CC12NC(=O)C1C2C=O,4.809,70.29,-0.2453,-0.0461,0.1992,0.122899,30.622,-437.888933,-437.880596,-437.879652,-437.922066,9
67931,CC12OC(=N)C1C2C=O,3.5095,72.82,-0.2519,-0.0355,0.2163,0.122347,30.839,-437.869442,-437.861055,-437.86011,-437.90271,9
67932,CC12OC(=O)C1C2C=O,4.2335,67.43,-0.2595,-0.0444,0.2152,0.110298,29.827,-457.772175,-457.76395,-457.763006,-457.805357,9
67933,OC12CC(=O)C1C2C=O,3.1082,68.44,-0.2498,-0.0437,0.2061,0.109866,30.604,-457.749858,-457.74154,-457.740596,-457.783115,9
67934,CC12CC(=O)C1C=CC2,2.9561,80.54,-0.2277,-0.0201,0.2076,0.159217,31.497,-385.918183,-385.910214,-385.90927,-385.950595,9
67935,CC12CC(=O)C1N=CN2,4.9311,72.97,-0.2229,-0.0279,0.195,0.135944,30.535,-418.026426,-418.018499,-418.017555,-418.058876,9
67936,CC12CC(=O)C1N=CO2,3.5343,68.85,-0.2425,-0.0369,0.2056,0.123839,28.984,-437.909185,-437.901594,-437.900649,-437.941364,9
67937,CC12CC(=O)N1C=CC2,3.5165,77.33,-0.2182,-0.0007,0.2175,0.148193,30.47,-401.979074,-401.97131,-401.970365,-402.011214,9
67938,CC12CC(=O)N1C=NC2,3.0597,73.1,-0.2477,-0.0145,0.2332,0.136882,29.288,-418.037184,-418.029564,-418.028619,-418.069317,9
67939,CC12CC=CC1C(=N)O2,2.927,77.91,-0.2504,0.0066,0.257,0.148482,30.394,-401.971391,-401.963708,-401.962764,-402.003317,9
67940,CC12CC=CC1C(=O)N2,3.8607,77.05,-0.2315,0.01,0.2415,0.148434,30.948,-401.991168,-401.983275,-401.98233,-402.0234,9
67941,CC12CC=CC1C(=O)O2,4.2274,72.7,-0.25,-0.0038,0.2461,0.136485,29.36,-421.876224,-421.868703,-421.867759,-421.908056,9
67942,OC12CC(=O)C1C=CC2,3.4256,73.52,-0.2305,-0.0228,0.2077,0.135342,30.484,-421.842452,-421.834682,-421.833738,-421.874772,9
67943,CC12CC(=O)C1CC=C2,2.7704,80.34,-0.2371,-0.0173,0.2197,0.159173,31.557,-385.918233,-385.910223,-385.909279,-385.95067,9
67944,CC12CC(=O)C1NC=N2,2.3519,72.98,-0.2248,-0.029,0.1958,0.135996,30.619,-418.027412,-418.019435,-418.018491,-418.059911,9
67945,CC12CC(=O)C1OC=N2,2.0718,68.68,-0.2469,-0.0457,0.2012,0.123889,28.969,-437.90499,-437.897368,-437.896424,-437.937371,9
67946,CC12CC(=O)N1CC=C2,3.6419,77.0,-0.242,0.0038,0.2458,0.148582,30.255,-401.981457,-401.973792,-401.972848,-402.013326,9
67947,CC12NC(=O)C1CC=C2,3.6489,76.77,-0.2412,0.0037,0.2449,0.148616,30.835,-401.990285,-401.982447,-401.981503,-402.022388,9
67948,CC12OC(=N)C1CC=C2,2.9131,77.84,-0.2523,-0.0012,0.2512,0.148545,30.436,-401.971398,-401.963667,-401.962722,-402.003422,9
67949,CC12OC(=O)C1CC=C2,4.3595,72.62,-0.2655,-0.008,0.2575,0.136547,29.405,-421.875595,-421.868025,-421.867081,-421.907524,9
67950,OC12CC(=O)C1CC=C2,3.1028,73.11,-0.2384,-0.0203,0.2181,0.135735,30.254,-421.844633,-421.836996,-421.836052,-421.876638,9
67951,CC12CC(=O)C1CCC2,2.912,81.81,-0.2347,-0.0165,0.2182,0.182978,33.103,-387.122563,-387.114156,-387.113211,-387.155596,9
67952,CC12CC(=O)C1CCO2,1.862,74.76,-0.2373,-0.0265,0.2108,0.158705,31.769,-423.049419,-423.041222,-423.040278,-423.082283,9
67953,CC12CC(=O)C1COC2,3.1481,74.84,-0.2382,-0.0239,0.2143,0.159139,31.424,-423.044153,-423.035992,-423.035047,-423.077144,9
67954,CC12CC(=O)C1OCC2,3.564,74.53,-0.2274,-0.0324,0.1949,0.159091,31.55,-423.040507,-423.032347,-423.031403,-423.073401,9
67955,CC12CC(=O)C1OCO2,2.4019,67.65,-0.2361,-0.0428,0.1932,0.134841,30.128,-458.967477,-458.959523,-458.958579,-459.000182,9
67956,CC12CC(=O)N1CCC2,3.7104,78.55,-0.2376,0.0151,0.2526,0.172416,31.867,-403.189654,-403.181522,-403.180577,-403.222192,9
67957,CC12CCCC1C(=N)O2,2.9358,79.41,-0.2564,0.0312,0.2876,0.172452,31.966,-403.182591,-403.174559,-403.173615,-403.214825,9
67958,CC12CCCC1C(=O)N2,3.8467,78.47,-0.2395,0.0373,0.2768,0.172485,32.445,-403.201255,-403.193049,-403.192105,-403.233727,9
67959,CC12CCCC1C(=O)O2,4.2935,74.2,-0.2641,0.0142,0.2783,0.160482,30.924,-423.087042,-423.079173,-423.078228,-423.119184,9
67960,CC12CCNC1C(=N)O2,3.8705,76.08,-0.236,0.0226,0.2586,0.16117,31.331,-419.21756,-419.209635,-419.208691,-419.249749,9
67961,CC12CCNC1C(=O)O2,5.1256,70.79,-0.2401,0.006,0.2461,0.149233,30.29,-439.121816,-439.114066,-439.113122,-439.153882,9
67962,CC12CCOC1C(=N)N2,4.3053,76.7,-0.2315,0.0297,0.2613,0.160521,31.912,-419.209794,-419.20166,-419.200716,-419.242154,9
67963,CC12CCOC1C(=N)O2,3.4004,72.55,-0.257,0.0147,0.2717,0.148511,30.376,-439.096828,-439.089026,-439.088082,-439.128972,9
67964,CC12CCOC1C(=O)N2,4.6464,71.51,-0.232,0.0224,0.2544,0.148498,30.897,-439.115869,-439.107879,-439.106935,-439.148277,9
67965,CC12CCOC1C(=O)O2,4.2748,67.27,-0.2539,-0.003,0.2509,0.136504,29.374,-459.000118,-458.992465,-458.991521,-459.032184,9
67966,CC12COCC1C(=N)O2,3.2071,72.6,-0.2616,0.0245,0.2861,0.148585,30.22,-439.097962,-439.090192,-439.089248,-439.130043,9
67967,CC12COCC1C(=O)N2,4.0504,71.6,-0.2457,0.029,0.2747,0.148593,30.711,-439.117551,-439.109607,-439.108663,-439.149818,9
67968,CC12COCC1C(=O)O2,4.5428,67.43,-0.267,0.007,0.274,0.136584,29.184,-459.001897,-458.994287,-458.993343,-459.033896,9
67969,OC12CC(=O)C1CCC2,3.2186,74.46,-0.236,-0.0215,0.2145,0.159167,32.086,-423.051217,-423.043084,-423.04214,-423.083882,9
67970,OC12CC(=O)C1COC2,3.1132,67.65,-0.2417,-0.0279,0.2138,0.135282,30.401,-458.967294,-458.95937,-458.958426,-458.999982,9
67971,OC12CC(=O)C1OCC2,4.0653,67.31,-0.2303,-0.0357,0.1946,0.135318,30.481,-458.964275,-458.956393,-458.955449,-458.996758,9
67972,CC12CC(=O)C3C1CC23,3.2471,79.59,-0.2303,-0.009,0.2213,0.160437,29.931,-385.879459,-385.872145,-385.871201,-385.910881,9
67973,CC12CC(=O)C3C1CN23,3.4946,76.14,-0.2391,-0.023,0.2161,0.148468,29.349,-401.905275,-401.898005,-401.897061,-401.936711,9
67974,CC12CC(=O)C3C1OC23,2.1485,71.81,-0.2334,-0.0227,0.2107,0.135666,28.936,-421.789774,-421.782588,-421.78164400000003,-421.821136,9
67975,CC12NC(=O)C3C1CC23,3.9457,75.92,-0.2356,0.0163,0.2519,0.149312,29.519,-401.943205,-401.93602,-401.935076,-401.974356,9
67976,CC12NC(=O)C3C1NC23,2.4906,72.28,-0.2283,0.0078,0.2361,0.137716,28.916,-417.976078,-417.968971,-417.968027,-418.007196,9
67977,CC12NC(=O)C3C1OC23,2.8704,68.41,-0.2381,0.0022,0.2404,0.124486,28.531,-437.852803,-437.845731,-437.844787,-437.883916,9
67978,CC12OC(=N)C3C1CC23,3.183,77.55,-0.2516,0.0233,0.275,0.149354,28.981,-401.928208,-401.921149,-401.920205,-401.95932,9
67979,CC12OC(=N)C3C1NC23,1.7008,73.97,-0.2445,0.0132,0.2576,0.137744,28.344,-417.95963,-417.95267,-417.951725,-417.990676,9
67980,CC12OC(=N)C3C1OC23,1.8754,70.0,-0.2515,0.0076,0.2591,0.124503,27.964,-437.835634,-437.828708,-437.827764,-437.866676,9
67981,CC12OC(=O)C3C1CC23,4.459,71.85,-0.2605,0.0053,0.2658,0.137203,28.017,-421.828825,-421.821912,-421.820968,-421.859871,9
67982,CC12OC(=O)C3C1NC23,3.2391,68.29,-0.2442,-0.0053,0.2389,0.125552,27.41,-437.859743,-437.852923,-437.851979,-437.890727,9
67983,CC12OC(=O)C3C1OC23,2.5823,64.44,-0.2539,-0.0113,0.2426,0.112301,27.036,-457.735597,-457.728809,-457.727864,-457.766579,9
67984,OC12CC(=O)C3C1CC23,2.553,72.25,-0.2353,-0.0143,0.221,0.136942,28.706,-421.806289,-421.799283,-421.798339,-421.837407,9
67985,OC12CC(=O)C3C1NC23,2.3447,68.32,-0.2345,-0.0227,0.2118,0.125724,27.591,-437.841939,-437.835247,-437.834303,-437.872834,9
67986,OC12CC(=O)C3C1OC23,2.1159,64.61,-0.2382,-0.0283,0.2099,0.111853,27.864,-457.710126,-457.703141,-457.702196,-457.741352,9
67987,CC12CC(=O)C3CC1C23,3.1004,78.53,-0.2319,-0.0081,0.2238,0.16034,30.365,-385.89681,-385.889328,-385.888383,-385.92842,9
67988,CC12CC(=O)C3CC1N23,2.8535,74.99,-0.2404,-0.0219,0.2184,0.148497,29.631,-401.941278,-401.933855,-401.932911,-401.972904,9
67989,CC12CC(=O)C3CN1C23,1.561,74.82,-0.2341,-0.0177,0.2164,0.148429,29.646,-401.934438,-401.927039,-401.926095,-401.966018,9
67990,CC12CC(=O)C3OC1C23,3.6846,71.25,-0.2361,-0.0239,0.2122,0.136028,28.976,-421.80864,-421.801355,-421.800411,-421.840174,9
67991,CC12CC(=O)N3CC1C23,4.0883,74.88,-0.2396,-0.0087,0.2308,0.148557,29.447,-401.932962,-401.925617,-401.924672,-401.964509,9
67992,CC12NC(=O)C3CC1C23,3.9925,75.34,-0.2273,0.0299,0.2573,0.149397,29.859,-401.96281,-401.955464,-401.95452,-401.994147,9
67993,CC12NC(=O)C3OC1C23,4.5967,68.29,-0.2261,0.0072,0.2332,0.125142,28.332,-437.872268,-437.865206,-437.864262,-437.903398,9
67994,CC12NC(=O)N3CC1C23,5.0151,71.51,-0.2269,0.0265,0.2534,0.137434,29.052,-417.994614,-417.987362,-417.986418,-418.025917,9
67995,CC12OC(=N)C3CC1C23,3.2078,76.65,-0.2419,0.0272,0.2692,0.149301,29.307,-401.941245,-401.934037,-401.933093,-401.972523,9
67996,CC12OC(=N)C3NC1C23,3.8748,73.1,-0.2267,0.0179,0.2446,0.137603,28.767,-417.967581,-417.960482,-417.959538,-417.998759,9
67997,CC12OC(=N)C3OC1C23,3.7861,69.64,-0.2364,0.0044,0.2408,0.124843,27.933,-437.849816,-437.842827,-437.841883,-437.880961,9
67998,CC12OC(=O)C3CC1C23,4.4185,71.3,-0.2584,0.0111,0.2695,0.137118,28.358,-421.842956,-421.83589,-421.834945,-421.874168,9
67999,CC12OC(=O)C3NC1C23,5.2285,67.72,-0.2355,0.0026,0.2381,0.125392,27.842,-437.868503,-437.86154,-437.860595,-437.899623,9
68000,CC12OC(=O)C3OC1C23,4.8036,64.28,-0.2494,-0.0118,0.2376,0.112675,26.972,-457.749782,-457.74294,-457.741996,-457.780857,9
68001,CC12OC(=O)N3CC1C23,4.9937,67.54,-0.254,0.009,0.2629,0.125152,27.491,-437.874001,-437.867057,-437.866113,-437.905158,9
68002,OC12CC(=O)C3CC1C23,3.086,71.08,-0.2332,-0.0127,0.2205,0.136634,29.242,-421.817731,-421.810555,-421.809611,-421.849047,9
68003,OC12CC(=O)C3NC1C23,3.3096,67.37,-0.2275,-0.0162,0.2113,0.125087,28.671,-437.84685,-437.839786,-437.838842,-437.878085,9
68004,OC12CC(=O)C3OC1C23,3.0647,63.82,-0.2408,-0.0289,0.2119,0.112378,27.793,-457.728484,-457.721533,-457.720589,-457.759695,9
68005,OC12CC(=O)N3CC1C23,4.1284,67.47,-0.2426,-0.0135,0.2291,0.124869,28.3,-437.853075,-437.846046,-437.845101,-437.884322,9
68006,CC12CC(C)(C1)C(=N)O2,3.02,80.77,-0.2517,0.0355,0.2871,0.171007,33.444,-403.163462,-403.155063,-403.154119,-403.19576,9
68007,CC12CC(C)(C1)C(=O)C2,2.9825,82.88,-0.2303,-0.0025,0.2278,0.182292,34.259,-387.119653,-387.111031,-387.110087,-387.152222,9
68008,CC12CC(C)(C1)C(=O)N2,3.7137,79.45,-0.235,0.024,0.259,0.171049,33.831,-403.179095,-403.170578,-403.169634,-403.211485,9
68009,CC12CC(C)(C1)C(=O)O2,4.3114,75.49,-0.2575,0.0176,0.2752,0.158797,32.51,-423.065098,-423.0568,-423.055856,-423.097409,9
68010,CC12CC(C)(O1)C(=O)C2,2.8861,75.66,-0.2275,-0.0143,0.2132,0.157617,33.244,-423.04235,-423.0338,-423.032856,-423.074991,9
68011,CC12CC(N)(C1)C(=O)O2,3.2087,71.8,-0.2387,0.0157,0.2543,0.147857,32.105,-439.109515,-439.101181,-439.100237,-439.142319,9
68012,CC12CC(O)(C1)C(=N)O2,2.5432,73.48,-0.26,0.0261,0.2861,0.147786,31.913,-439.091663,-439.083768,-439.082823,-439.123413,9
68013,CC12CC(O)(C1)C(=O)C2,2.7312,75.64,-0.247,-0.0158,0.2312,0.159148,32.603,-423.048211,-423.040136,-423.039192,-423.080178,9
68014,CC12CC(O)(C1)C(=O)N2,3.6279,72.16,-0.2492,0.0149,0.2641,0.147901,32.236,-439.107576,-439.099594,-439.09865,-439.139354,9
68015,CC12CC(O)(C1)C(=O)O2,3.3737,68.26,-0.2715,0.0075,0.279,0.135611,30.956,-458.991712,-458.983919,-458.982974,-459.023455,9
68016,CC12CC(O)(C1)CC2=O,2.1624,75.41,-0.2371,-0.008,0.2291,0.158697,33.115,-423.044639,-423.036296,-423.035352,-423.076964,9
68017,OC12CC(O)(C1)C(=O)C2,2.3461,68.19,-0.2537,-0.0211,0.2326,0.135445,31.537,-458.971574,-458.963747,-458.962803,-459.003331,9
68018,CC12CC(C)(C1)C1CC21,0.1313,89.14,-0.2465,0.0965,0.3429,0.206789,34.666,-351.13209,-351.123875,-351.122931,-351.163885,9
68019,CC12CC(C)(C1)C1NC21,1.4273,85.7,-0.2222,0.0879,0.3101,0.19532,33.893,-367.173436,-367.165328,-367.164384,-367.205194,9
68020,CC12CC(C)(C1)C1OC21,1.818,81.45,-0.2486,0.0849,0.3335,0.182508,33.2,-387.057335,-387.049293,-387.048348,-387.089093,9
68021,CC12CC(C)(C1)N1CC21,1.41,85.75,-0.2253,0.093,0.3184,0.195032,33.839,-367.171923,-367.163829,-367.162884,-367.203646,9
68022,CC12CC(C)(O1)C1CC21,1.5197,81.79,-0.2448,0.0935,0.3383,0.182413,33.422,-387.065401,-387.05733,-387.056386,-387.097155,9
68023,CC12CC(C)(O1)C1NC21,2.8775,78.51,-0.2253,0.0799,0.3052,0.170683,32.728,-403.097062,-403.089076,-403.088132,-403.128795,9
68024,CC12CC(C)(O1)C1OC21,2.9054,74.39,-0.2409,0.0804,0.3213,0.1579,31.986,-422.979687,-422.971787,-422.970842,-423.011399,9
68025,CC12CC(O)(C1)C1CC21,1.3689,81.49,-0.2438,0.0782,0.322,0.183334,33.419,-387.057987,-387.050106,-387.049161,-387.089472,9
68026,CC12CC(O)(C1)C1CN21,1.9667,78.16,-0.2275,0.0722,0.2997,0.171519,32.623,-403.096866,-403.0891,-403.088156,-403.128278,9
68027,CC12CC(O)(C1)C1NC21,1.6346,78.05,-0.226,0.0783,0.3043,0.171822,32.664,-403.099088,-403.091309,-403.090365,-403.130536,9
68028,CC12CC(O)(C1)C1OC21,2.6854,73.85,-0.2528,0.0705,0.3233,0.15901,31.96,-422.982582,-422.974877,-422.973933,-423.014017,9
68029,OC12CC(O)(C1)C1CC21,1.8926,74.0,-0.2419,0.073,0.3149,0.159704,32.275,-422.982557,-422.974961,-422.974017,-423.013786,9
68030,OC12CC(O)(C1)C1NC21,1.8256,70.56,-0.2311,0.0731,0.3041,0.148175,31.519,-439.023344,-439.01585,-439.014905,-439.054535,9
68031,OC12CC(O)(C1)C1OC21,3.342,66.41,-0.2555,0.0647,0.3202,0.135369,30.792,-458.906385,-458.898985,-458.898041,-458.937535,9
68032,CC12CC(C)(O1)C2(C)C,1.6498,86.27,-0.2266,0.0811,0.3077,0.202274,39.24,-388.250793,-388.240642,-388.239698,-388.284678,9
68033,CC1(C)C2(C)CC1(O)C2,1.2215,86.02,-0.2515,0.0782,0.3297,0.203606,38.938,-388.252157,-388.242077,-388.241133,-388.286387,9
68034,CC1(C)C2(O)CC1(O)C2,2.2625,78.55,-0.2416,0.0688,0.3105,0.180077,37.777,-424.17605,-424.166222,-424.165278,-424.210083,9
68035,CC1(O)C2(C)CC1(C)C2,1.3315,86.48,-0.2465,0.0695,0.316,0.203354,39.032,-388.259296,-388.249309,-388.248365,-388.292938,9
68036,CC12CC(C)(O1)C2(C)O,1.6446,79.35,-0.2275,0.0684,0.2959,0.178574,38.124,-424.182895,-424.172978,-424.172034,-424.216505,9
68037,CC1(O)C2(O)CC1(O)C2,1.1796,71.22,-0.2465,0.0599,0.3064,0.15662,36.453,-460.110762,-460.101431,-460.100487,-460.143821,9
68038,CC12CC(C)(C1)C2(C)C,0.0853,93.52,-0.2689,0.0805,0.3494,0.226989,40.164,-352.325032,-352.314652,-352.313707,-352.359614,9
68039,CC12CC(O)(C1)C2(C)O,1.149,78.86,-0.2527,0.0699,0.3226,0.179954,37.785,-424.186399,-424.176688,-424.175744,-424.219829,9
68040,CC12CC(C)(C1)C21CC1,0.117,91.05,-0.2603,0.0891,0.3494,0.204764,36.429,-351.104426,-351.095324,-351.09438,-351.137316,9
68041,CC12CC(C)(C1)C21CN1,1.5052,87.31,-0.2336,0.0737,0.3074,0.193705,35.478,-367.147437,-367.138476,-367.137532,-367.180266,9
68042,CC12CC(C)(C1)C21CO1,1.6867,83.54,-0.2484,0.0945,0.3429,0.181071,34.716,-387.031794,-387.022927,-387.021983,-387.064597,9
68043,CC12CC(C)(O1)C21CC1,1.6317,83.81,-0.2243,0.0877,0.312,0.180023,35.555,-387.021534,-387.01246,-387.011516,-387.054527,9
68044,CC12CC(C)(O1)C21CN1,1.4116,80.18,-0.2332,0.0696,0.3029,0.168941,34.586,-403.063813,-403.054904,-403.05396,-403.096701,9
68045,CC12CC(C)(O1)C21CO1,0.0551,76.49,-0.2407,0.086,0.3267,0.156304,33.798,-422.947714,-422.938915,-422.937971,-422.980546,9
68046,CC12CC(O)(C1)C21CC1,1.3946,83.66,-0.2512,0.0797,0.3308,0.181391,35.17,-387.031024,-387.022214,-387.021269,-387.063668,9
68047,CC12CC(O)(C1)C21CN1,1.9629,79.64,-0.2339,0.0658,0.2997,0.170428,34.123,-403.074169,-403.065567,-403.064623,-403.106668,9
68048,CC12CC(O)(C1)C21CO1,2.5487,76.12,-0.2499,0.0757,0.3257,0.157618,33.472,-422.956559,-422.948006,-422.947061,-422.989054,9
68049,OC12CC(O)(C1)C21CC1,2.4522,76.29,-0.2455,0.0682,0.3137,0.157811,34.025,-422.954568,-422.945981,-422.945037,-422.987064,9
68050,OC12CC(O)(C1)C21CN1,1.658,72.26,-0.2357,0.0601,0.2958,0.147004,32.883,-438.998069,-438.989779,-438.988835,-439.030278,9
68051,OC12CC(O)(C1)C21CO1,3.5333,68.75,-0.249,0.0634,0.3124,0.134021,32.308,-458.878265,-458.869995,-458.86905,-458.910495,9
68052,CC12CC(C)(C1)C2C#C,0.6258,90.27,-0.2485,0.0468,0.2953,0.180666,36.305,-349.890518,-349.881285,-349.880341,-349.923741,9
68053,CC12CC(C)(C1)C2C#N,4.1015,84.64,-0.2943,0.0268,0.3212,0.170484,34.17,-365.999392,-365.990533,-365.989589,-366.032434,9
68054,CC12CC(C)(N1)C2C#N,5.3436,81.4,-0.25,0.0272,0.2771,0.158814,33.591,-382.034589,-382.025789,-382.024845,-382.067622,9
68055,CC12CC(C)(O1)C2C#C,1.7443,82.89,-0.2354,0.0413,0.2768,0.155768,35.445,-385.807975,-385.798779,-385.797835,-385.841254,9
68056,CC12CC(C)(O1)C2C#N,4.7904,77.46,-0.2551,0.0202,0.2752,0.145521,33.34,-401.915965,-401.907144,-401.9062,-401.949045,9
68057,CC12CC(O)(C1)C2C#C,1.8638,82.63,-0.2497,0.0475,0.2972,0.157146,35.106,-385.815852,-385.806891,-385.805947,-385.848841,9
68058,CC12CC(O)(C1)C2C#N,4.9684,77.11,-0.277,0.0272,0.3041,0.146887,33.009,-401.924284,-401.915663,-401.914719,-401.957148,9
68059,OC12CC(O)(C1)C2C#C,2.9641,75.08,-0.2475,0.0487,0.2962,0.133482,33.98,-421.737938,-421.72922,-421.728276,-421.770733,9
68060,OC12CC(O)(C1)C2C#N,5.9378,69.67,-0.2672,0.0279,0.2951,0.123153,31.909,-437.845947,-437.837544,-437.8366,-437.878659,9
68061,CC12CC(C)(C1)C2C=O,2.4718,84.42,-0.2433,-0.0258,0.2176,0.180812,34.992,-387.064615,-387.055458,-387.054514,-387.098086,9
68062,CC12CC(C)(C1)N2C=O,3.9124,81.85,-0.2304,0.0167,0.2471,0.169363,34.289,-403.121089,-403.11209,-403.111146,-403.154291,9
68063,CC12CC(C)(O1)C2C=O,2.9478,77.46,-0.2303,-0.0272,0.2032,0.155954,34.296,-422.985441,-422.976291,-422.975347,-423.019132,9
68064,CC12CC(O)(C1)C2C=O,2.6897,76.67,-0.2441,-0.0254,0.2187,0.157293,33.801,-422.991141,-422.982235,-422.981291,-423.024439,9
68065,OC12CC(O)(C1)C2C=O,5.4368,69.91,-0.2427,-0.0227,0.2199,0.133679,32.8,-458.912416,-458.903747,-458.902803,-458.945708,9
68066,CC12CC(C)(C1)C=CC2,0.1687,90.46,-0.2294,0.0256,0.2551,0.206575,35.242,-351.169697,-351.161262,-351.160318,-351.201639,9
68067,CC12CC(C)(C1)N=CO2,2.0141,78.86,-0.2443,0.0224,0.2667,0.171304,32.731,-403.164159,-403.156121,-403.155177,-403.19589,9
68068,CC12CC(C)(O1)C=CC2,1.4946,83.0,-0.2296,0.0137,0.2432,0.182098,34.121,-387.098046,-387.089714,-387.08877,-387.130007,9
68069,CC12CC(O)(C1)C=CC2,1.3979,82.84,-0.2325,0.0192,0.2517,0.182917,34.141,-387.096089,-387.087907,-387.086963,-387.127822,9
68070,CC12CC(O)(C1)CC=C2,1.2757,83.13,-0.2343,0.0204,0.2547,0.183076,34.067,-387.097468,-387.089301,-387.088357,-387.129194,9
68071,OC12CC(O)(C1)C=CC2,1.7853,75.5,-0.2373,0.0143,0.2516,0.159324,32.979,-423.022868,-423.014966,-423.014022,-423.054363,9
68072,CC12CC(C)(C1)CCC2,0.1322,92.16,-0.2702,0.077,0.3472,0.230679,36.649,-352.376178,-352.367357,-352.366413,-352.408555,9
68073,CC12CC(C)(C1)COC2,1.3689,85.39,-0.2437,0.0814,0.3252,0.206363,35.216,-388.294716,-388.28601,-388.285066,-388.327126,9
68074,CC12CC(C)(C1)OCC2,1.2737,85.39,-0.233,0.0799,0.3129,0.206235,35.429,-388.296828,-388.288188,-388.287244,-388.329088,9
68075,CC12CC(C)(C1)OCO2,1.5933,78.29,-0.2393,0.0854,0.3247,0.182158,34.011,-424.221945,-424.213578,-424.212634,-424.253984,9
68076,CC12CC(C)(CCC1)O2,1.4953,84.93,-0.2309,0.082,0.3129,0.206412,35.455,-388.310304,-388.301623,-388.300679,-388.342648,9
68077,CC12CC(C)(COC1)O2,1.3226,78.16,-0.2301,0.0904,0.3205,0.182174,33.993,-424.226567,-424.218041,-424.217097,-424.258881,9
68078,CC12CC(O)(C1)CCC2,1.4185,84.75,-0.249,0.0759,0.3249,0.207052,35.558,-388.304147,-388.29555,-388.294606,-388.336362,9
68079,CC12CC(O)(C1)CCO2,1.1188,78.07,-0.2378,0.0763,0.3141,0.182774,34.238,-424.224087,-424.215726,-424.214781,-424.256114,9
68080,CC12CC(O)(C1)COC2,1.5877,77.99,-0.244,0.0705,0.3145,0.182753,34.106,-424.220573,-424.212099,-424.211155,-424.252811,9
68081,OC12CC(O)(C1)CCC2,2.0553,77.35,-0.2548,0.0684,0.3232,0.183531,34.389,-424.231166,-424.222847,-424.221903,-424.263146,9
68082,OC12CC(O)(C1)COC2,0.584,70.64,-0.2499,0.06,0.3099,0.159202,32.918,-460.145984,-460.137838,-460.136894,-460.177901,9
68083,CC12CC(C)(C=C1)C2=O,2.3182,81.05,-0.2365,0.0053,0.2418,0.157665,33.498,-385.89352,-385.884786,-385.883842,-385.926397,9
68084,CC12CC(O)(C=C1)C2=O,1.8794,73.47,-0.2376,-0.0015,0.2361,0.13412,32.263,-421.817341,-421.808929,-421.807985,-421.849923,9
68085,CC12NC(C)(C=C1)C2=O,1.3395,77.83,-0.2413,0.0008,0.2422,0.146356,32.731,-401.933682,-401.925096,-401.924152,-401.966445,9
68086,CC12OC(C)(C=C1)C2=O,2.0538,74.01,-0.2482,-0.0088,0.2394,0.133361,32.205,-421.816866,-421.808323,-421.807379,-421.849662,9
68087,OC12CC(O)(C=C1)C2=O,1.2737,66.03,-0.2401,-0.0113,0.2288,0.110354,31.121,-457.739744,-457.731566,-457.730621,-457.772232,9
68088,CC12CC(C)(C=C1)C=C2,0.0117,86.53,-0.217,-0.0028,0.2142,0.18267,33.866,-349.955263,-349.94718,-349.946236,-349.986873,9
68089,CC12CC(O)(C=C1)C=C2,1.4082,78.79,-0.2229,-0.0067,0.2163,0.158817,32.874,-385.878861,-385.87095,-385.870006,-385.910383,9
68090,CC12OC(C)(C=C1)C=C2,1.4224,78.7,-0.2144,-0.0158,0.1986,0.157974,32.875,-385.876335,-385.868379,-385.867435,-385.907876,9
68091,OC12CC(O)(C=C1)C=C2,2.7619,71.21,-0.2289,-0.0108,0.2181,0.134884,31.892,-421.802171,-421.794393,-421.793449,-421.833701,9
68092,CC12CC(C)(CC1)C2=O,2.7707,82.51,-0.2246,0.002,0.2266,0.182413,34.457,-387.11597,-387.107079,-387.106134,-387.148872,9
68093,CC12CC(C)(OC1)C2=O,2.4853,75.87,-0.2211,-0.0148,0.2064,0.157792,33.249,-423.029863,-423.021122,-423.020178,-423.062739,9
68094,CC12CC(O)(CC1)C2=O,2.1644,75.03,-0.2307,-0.0066,0.2241,0.15887,33.222,-423.040669,-423.032092,-423.031148,-423.07329,9
68095,CC12CC(O)(CO1)C2=O,1.7105,68.46,-0.2271,-0.0241,0.203,0.134331,31.98,-458.952591,-458.94419,-458.943246,-458.985128,9
68096,CC12CCC(C)(N1)C2=O,3.1787,79.17,-0.2321,-0.0058,0.2264,0.170507,33.98,-403.155508,-403.146652,-403.145708,-403.188467,9
68097,CC12CCC(C)(O1)C2=O,2.3282,75.62,-0.2379,-0.0063,0.2316,0.15778,33.37,-423.040102,-423.031308,-423.030364,-423.073054,9
68098,OC12CC(O)(CC1)C2=O,1.0147,67.64,-0.2343,-0.0155,0.2188,0.135354,31.994,-458.964008,-458.955744,-458.954799,-458.996361,9
68099,CC12CC(C1)(C#C)C2=O,2.9339,82.12,-0.2346,0.0072,0.2418,0.134066,32.595,-384.63471,-384.626144,-384.6252,-384.667608,9
68100,CC12CC(C1)(C#N)C2=O,5.4192,76.34,-0.2619,-0.0122,0.2496,0.123858,30.473,-400.739673,-400.731481,-400.730537,-400.772381,9
68101,CC12CC(N1)(C#C)C2=O,3.4291,78.95,-0.243,-0.0058,0.2372,0.122049,32.077,-400.662845,-400.65435,-400.653406,-400.695697,9
68102,CC12CC(N1)(C#N)C2=O,5.6185,73.18,-0.2712,-0.026,0.2452,0.111726,30.021,-416.765787,-416.757649,-416.756705,-416.798464,9
68103,CC12CC(O1)(C#C)C2=O,2.6658,75.51,-0.2482,-0.0169,0.2313,0.108948,31.714,-420.54288,-420.534363,-420.533419,-420.575818,9
68104,CC12CC(O1)(C#N)C2=O,5.2039,69.78,-0.2772,-0.0387,0.2385,0.098556,29.693,-436.643926,-436.635762,-436.634817,-436.67669,9
68105,OC12CC(C1)(C#C)C2=O,1.5519,74.23,-0.2398,-0.0026,0.2372,0.110176,31.546,-420.558703,-420.550205,-420.549261,-420.592014,9
68106,OC12CC(C1)(C#N)C2=O,4.3735,68.78,-0.2648,-0.0217,0.2431,0.10005,29.37,-436.663115,-436.655085,-436.654141,-436.695876,9
68107,CC12CC(C1)(C2)C1CC1,0.0776,90.92,-0.2616,0.0929,0.3544,0.206247,34.721,-351.104662,-351.095968,-351.095024,-351.137995,9
68108,CC12CC(C1)(C2)C1CO1,1.7877,83.79,-0.2594,0.0928,0.3521,0.182354,32.943,-387.025927,-387.017468,-387.016524,-387.059165,9
68109,CC12CC(C1)(C2)N1CC1,1.1236,87.82,-0.2266,0.0889,0.3154,0.194443,33.8,-367.140822,-367.132332,-367.131387,-367.173829,9
68110,CC12CC(C1)(O2)C1CC1,1.6576,83.73,-0.2259,0.0913,0.3172,0.181564,33.832,-387.023201,-387.014586,-387.013641,-387.056495,9
68111,CC12CC(C1)(O2)C1CN1,2.6338,79.97,-0.2398,0.0843,0.3242,0.17072,32.688,-403.064212,-403.055834,-403.05489,-403.097106,9
68112,CC12CC(C1)(O2)C1CO1,2.5581,76.57,-0.2357,0.0837,0.3195,0.157577,32.046,-422.942157,-422.933782,-422.932838,-422.975376,9
68113,OC12CC(C1)(C2)C1CC1,1.4323,83.07,-0.2487,0.0814,0.3301,0.182839,33.483,-387.03125,-387.022892,-387.021948,-387.064246,9
68114,OC12CC(C1)(C2)C1CO1,0.4703,76.06,-0.2597,0.079,0.3387,0.158971,31.688,-422.952608,-422.94449,-422.943546,-422.985466,9
68115,OC12CC(C1)(C2)N1CC1,0.3595,79.95,-0.2303,0.0776,0.3079,0.171014,32.568,-403.06582,-403.057674,-403.05673,-403.098465,9
68116,CC12CC(C1)(C=O)C2=O,3.7889,75.96,-0.246,-0.0372,0.2088,0.134029,31.428,-421.809385,-421.800769,-421.799825,-421.842891,9
68117,CC12CC(N1)(C=O)C2=O,3.8719,72.79,-0.2535,-0.0466,0.2069,0.121936,31.006,-437.838316,-437.829736,-437.828792,-437.871795,9
68118,CC12CC(O1)(C=O)C2=O,4.3938,69.49,-0.2575,-0.0469,0.2106,0.108832,30.601,-457.716138,-457.70759,-457.706646,-457.749561,9
68119,OC12CC(C1)(C=O)C2=O,3.3406,68.69,-0.2501,-0.0391,0.211,0.110392,30.252,-457.733663,-457.725314,-457.72437,-457.766944,9
68120,CC12CC(C1)(C=O)C=C2,2.8306,81.14,-0.2375,-0.0238,0.2137,0.158374,32.138,-385.871017,-385.862813,-385.861869,-385.903668,9
68121,CC12CC(N1)(C=O)C=C2,3.3612,77.45,-0.2344,-0.0321,0.2024,0.14677,31.443,-401.905135,-401.897081,-401.896136,-401.937546,9
68122,CC12CC(O1)(C=O)C=C2,2.9025,73.3,-0.2461,-0.0389,0.2072,0.133745,31.023,-421.790571,-421.782493,-421.781549,-421.82313,9
68123,OC12CC(C1)(C=O)C=C2,2.7672,73.48,-0.2432,-0.0277,0.2155,0.134694,31.015,-421.796033,-421.788076,-421.787131,-421.828513,9
68124,CC12CC(C1)(C=C2)C#C,0.8951,87.58,-0.2295,0.0088,0.2383,0.158328,33.376,-348.695263,-348.687088,-348.686144,-348.727323,9
68125,CC12CC(C1)(C=C2)C#N,4.5218,81.7,-0.2488,-0.0088,0.24,0.148213,31.197,-364.803235,-364.79544,-364.794496,-364.835106,9
68126,CC12CC(N1)(C=C2)C#N,4.6061,78.05,-0.2505,-0.0149,0.2357,0.136477,30.558,-380.834793,-380.82709,-380.826145,-380.866617,9
68127,CC12CC(O1)(C=C2)C#C,1.8234,79.76,-0.2386,-0.005,0.2336,0.133787,32.141,-384.612892,-384.604885,-384.60394,-384.644873,9
68128,CC12CC(O1)(C=C2)C#N,4.9534,74.03,-0.2593,-0.0243,0.235,0.123477,30.084,-400.717406,-400.70975,-400.708806,-400.749214,9
68129,OC12CC(C1)(C=C2)C#C,1.3963,79.82,-0.2359,0.0031,0.239,0.134753,32.201,-384.620045,-384.612176,-384.611231,-384.651814,9
68130,OC12CC(C1)(C=C2)C#N,4.4702,74.12,-0.2551,-0.0147,0.2404,0.124607,30.016,-400.727496,-400.72001,-400.719066,-400.75907,9
68131,CC12CC(C1)(CC2)C#C,0.8886,89.91,-0.2508,0.0513,0.3021,0.182828,34.473,-349.92732,-349.918871,-349.917927,-349.959652,9
68132,CC12CC(C1)(CC2)C#N,4.5006,84.05,-0.2982,0.0317,0.3298,0.172745,32.3,-366.035758,-366.027685,-366.026741,-366.067907,9
68133,CC12CC(C1)(CO2)C#C,1.1224,82.8,-0.2416,0.0426,0.2842,0.158574,33.098,-385.846173,-385.837952,-385.837008,-385.878361,9
68134,CC12CC(C1)(CO2)C#N,3.4243,77.16,-0.2596,0.022,0.2816,0.148404,30.96,-401.953041,-401.945189,-401.944244,-401.985048,9
68135,CC12CC(C1)(NC2)C#N,4.8035,80.51,-0.2414,0.024,0.2654,0.161191,31.707,-382.068538,-382.060577,-382.059632,-382.100595,9
68136,CC12CC(C1)(OC2)C#C,2.0571,82.78,-0.2376,0.0341,0.2716,0.158451,33.039,-385.840497,-385.832291,-385.831347,-385.872661,9
68137,CC12CC(C1)(OC2)C#N,5.2789,77.05,-0.2624,0.0136,0.276,0.148223,30.973,-401.946004,-401.938154,-401.93721,-401.977991,9
68138,CC12CC(CC1)(N2)C#N,4.8649,80.42,-0.2611,0.0178,0.2789,0.16121,31.636,-382.074617,-382.066663,-382.065718,-382.106692,9
68139,CC12CC(CC1)(O2)C#C,1.7456,82.47,-0.2459,0.0255,0.2714,0.158375,33.244,-385.849356,-385.841065,-385.840121,-385.881629,9
68140,CC12CC(CC1)(O2)C#N,4.8981,76.73,-0.2691,0.0041,0.2731,0.148092,31.197,-401.954415,-401.946473,-401.945529,-401.986518,9
68141,OC12CC(C1)(CC2)C#C,1.5405,82.25,-0.2479,0.0489,0.2969,0.159289,33.305,-385.852609,-385.84444,-385.843496,-385.884701,9
68142,OC12CC(C1)(CC2)C#N,4.6436,76.55,-0.2741,0.0306,0.3047,0.149181,31.126,-401.96057,-401.952779,-401.951834,-401.992476,9
68143,OC12CC(C1)(NC2)C#N,4.8731,73.06,-0.244,0.017,0.261,0.137612,30.518,-417.99207,-417.984408,-417.983464,-418.023852,9
68144,OC12CC(C1)(OC2)C#C,1.5445,75.22,-0.2422,0.025,0.2672,0.134837,31.866,-421.763711,-421.755802,-421.754858,-421.795599,9
68145,OC12CC(C1)(OC2)C#N,4.8808,69.62,-0.2677,0.0042,0.272,0.124577,29.796,-437.868544,-437.860996,-437.860052,-437.900248,9
68146,CC12CC(C1)(CC2)C=O,2.9137,83.51,-0.2435,-0.0199,0.2237,0.182918,33.187,-387.103204,-387.094744,-387.0938,-387.136123,9
68147,CC12CC(C1)(CO2)C=O,1.8108,76.62,-0.2478,-0.0303,0.2175,0.158556,31.872,-423.02108,-423.012815,-423.011871,-423.053908,9
68148,CC12CC(C1)(OC2)C=O,2.965,76.07,-0.2508,-0.0331,0.2177,0.158212,31.984,-423.018848,-423.010418,-423.009474,-423.052886,9
68149,CC12CC(CC1)(O2)C=O,2.9503,75.92,-0.2537,-0.0356,0.2181,0.158215,32.191,-423.026402,-423.018002,-423.017057,-423.059409,9
68150,OC12CC(C1)(CC2)C=O,3.7864,76.12,-0.2463,-0.0232,0.2231,0.159365,32.009,-423.028597,-423.020422,-423.019478,-423.061274,9
68151,OC12CC(C1)(OC2)C=O,3.0721,68.78,-0.2552,-0.0358,0.2194,0.134672,30.785,-458.942271,-458.934189,-458.933245,-458.975419,9
68152,CC12CC(C1)C(=O)C2=O,4.6835,72.89,-0.2254,-0.0717,0.1537,0.135962,30.092,-421.847279,-421.839446,-421.838502,-421.879466,9
68153,CC12CC(N1)C(=O)C2=O,5.1414,69.26,-0.2258,-0.0789,0.1469,0.123963,29.718,-437.877116,-437.869316,-437.868372,-437.909265,9
68154,CC12CC(O1)C(=O)C2=O,4.3085,66.01,-0.2265,-0.0846,0.1418,0.111316,28.987,-457.760871,-457.753138,-457.752194,-457.793066,9
68155,OC12CC(C1)C(=O)C2=O,3.1301,65.9,-0.2391,-0.0847,0.1545,0.11275,28.487,-457.774496,-457.767201,-457.766256,-457.806077,9
68156,CC12CC(C1)C(=O)C=C2,3.7353,81.39,-0.2348,-0.0488,0.1861,0.160708,30.812,-385.915487,-385.90791,-385.906966,-385.947047,9
68157,CC12CC(O1)C(=O)C=C2,3.8155,73.85,-0.2304,-0.06,0.1703,0.136218,29.614,-421.83418,-421.826731,-421.825787,-421.865723,9
68158,OC12CC(C1)C(=O)C=C2,3.1918,73.86,-0.2401,-0.0541,0.186,0.136947,29.716,-421.841516,-421.834198,-421.833254,-421.872855,9
68159,CC12CC(C1)C(=N)OC2,3.5312,80.62,-0.2508,0.0361,0.287,0.172951,31.566,-403.164107,-403.156205,-403.155261,-403.196168,9
68160,CC12CC(C1)C(=O)CC2,3.1645,81.94,-0.2317,-0.0044,0.2272,0.183866,32.64,-387.121822,-387.113665,-387.112721,-387.154278,9
68161,CC12CC(C1)C(=O)CN2,2.9038,78.59,-0.2159,-0.0083,0.2075,0.172231,32.281,-403.158883,-403.150747,-403.149803,-403.191504,9
68162,CC12CC(C1)C(=O)CO2,2.6741,75.37,-0.2417,-0.0144,0.2273,0.159102,31.544,-423.039811,-423.031722,-423.030778,-423.072538,9
68163,CC12CC(C1)C(=O)NC2,4.0242,78.92,-0.235,0.0381,0.2731,0.173445,31.772,-403.192211,-403.18431,-403.183366,-403.224182,9
68164,CC12CC(C1)C(=O)OC2,4.7166,75.14,-0.2572,0.019,0.2762,0.160817,30.617,-423.065488,-423.057761,-423.056816,-423.097376,9
68165,CC12CC(N1)C(=N)OC2,3.9978,77.07,-0.2376,0.0298,0.2674,0.161498,30.911,-419.200451,-419.192687,-419.191743,-419.232353,9
68166,CC12CC(N1)C(=O)OC2,5.3095,71.58,-0.2402,0.0128,0.253,0.149302,29.988,-439.100862,-439.09325,-439.092306,-439.132652,9
68167,CC12CC(O1)C(=N)OC2,3.6853,73.38,-0.2514,0.0179,0.2692,0.148646,30.275,-439.08658,-439.078855,-439.077911,-439.118527,9
68168,CC12CC(O1)C(=O)CC2,3.1799,74.52,-0.2268,-0.0171,0.2097,0.159596,31.345,-423.046085,-423.038106,-423.037162,-423.078413,9
68169,CC12CC(O1)C(=O)NC2,4.3026,71.57,-0.2309,0.0197,0.2506,0.149111,30.524,-439.113762,-439.10601,-439.105065,-439.14568,9
68170,CC12CC(O1)C(=O)OC2,4.7016,67.86,-0.247,0.0009,0.248,0.136446,29.356,-458.9861,-458.978526,-458.977582,-459.017937,9
68171,OC12CC(C1)C(=N)OC2,2.9866,73.23,-0.2565,0.0309,0.2873,0.149259,30.44,-439.089706,-439.082078,-439.081134,-439.121527,9
68172,OC12CC(C1)C(=O)CC2,2.6809,74.63,-0.2367,-0.0088,0.2279,0.160235,31.513,-423.049503,-423.041578,-423.040634,-423.081884,9
68173,OC12CC(C1)C(=O)NC2,3.6213,71.65,-0.24,0.0329,0.2729,0.149772,30.639,-439.118496,-439.110873,-439.109929,-439.150217,9
68174,OC12CC(C1)C(=O)OC2,3.948,67.88,-0.2635,0.0134,0.2769,0.137114,29.484,-458.990848,-458.983397,-458.982453,-459.022489,9
68175,CC12CC(C1)C(=C2)C#C,0.9578,92.39,-0.2132,-0.0225,0.1908,0.158837,32.891,-348.703385,-348.695234,-348.69429,-348.73561,9
68176,CC12CC(C1)C(=C2)C#N,4.8771,85.21,-0.2465,-0.0473,0.1992,0.148827,30.598,-364.809269,-364.801521,-364.800577,-364.841319,9
68177,CC12CC(N1)C(=C2)C#N,5.3026,81.36,-0.2473,-0.0523,0.1951,0.137226,29.927,-380.842431,-380.834784,-380.83384,-380.874422,9
68178,CC12CC(O1)C(=C2)C#C,1.679,84.52,-0.2246,-0.0342,0.1904,0.134461,31.664,-384.622544,-384.614538,-384.613594,-384.65473,9
68179,CC12CC(O1)C(=C2)C#N,4.5794,77.52,-0.2574,-0.06,0.1974,0.124374,29.403,-400.726845,-400.719239,-400.718295,-400.758847,9
68180,OC12CC(C1)C(=C2)C#C,1.0242,84.34,-0.2188,-0.0276,0.1912,0.135241,31.72,-384.628471,-384.620608,-384.619664,-384.660442,9
68181,OC12CC(C1)C(=C2)C#N,4.0167,77.4,-0.2523,-0.0525,0.1997,0.12519,29.433,-400.733704,-400.726249,-400.725305,-400.765485,9
68182,CC1(C)CC2(O)CC1C2,1.3158,84.7,-0.2535,0.0785,0.332,0.206275,36.297,-388.290794,-388.282078,-388.281134,-388.323047,9
68183,CC1(C)CC2(O)CN1C2,0.6334,81.17,-0.2254,0.0684,0.2938,0.194607,35.515,-404.319037,-404.310384,-404.30944,-404.351393,9
68184,CC1(O)CC2(O)CC1C2,2.4958,77.74,-0.2474,0.0722,0.3196,0.182284,35.333,-424.220541,-424.211964,-424.21102,-424.25272,9
68185,CC12CC(C1)C(C)(C)C2,0.1024,92.28,-0.2862,0.0839,0.3701,0.229625,37.576,-352.364022,-352.354937,-352.353992,-352.39663,9
68186,CC12CC(C1)C(C)(C)O2,1.2779,85.45,-0.2319,0.0894,0.3212,0.204915,36.601,-388.290974,-388.281921,-388.280977,-388.323761,9
68187,CC12CC(C1)C(C)(O)C2,1.2971,85.26,-0.2537,0.0766,0.3303,0.205815,36.502,-388.294695,-388.285832,-388.284888,-388.327121,9
68188,CC12CC(O1)C(C)(C)C2,1.5525,84.89,-0.2385,0.0867,0.3252,0.205095,36.473,-388.291157,-388.282151,-388.281207,-388.323799,9
68189,CC12CC(O1)C(C)(O)C2,2.8225,77.91,-0.2349,0.0739,0.3088,0.181153,35.482,-424.215881,-424.207014,-424.20607,-424.248479,9
68190,CC12CC(C1)C(C2)C#C,0.8632,88.57,-0.2528,0.0555,0.3083,0.183115,33.915,-349.922751,-349.91441,-349.913466,-349.955147,9
68191,CC12CC(C1)C(C2)C#N,4.3127,83.08,-0.304,0.0362,0.3403,0.172986,31.75,-366.031952,-366.02399,-366.023046,-366.06417,9
68192,CC12CC(C1)C(N2)C#N,4.9978,79.66,-0.2448,0.029,0.2738,0.161297,31.266,-382.067308,-382.059451,-382.058507,-382.099423,9
68193,CC12CC(C1)C(O2)C#C,1.6623,81.61,-0.2431,0.0354,0.2785,0.158621,32.624,-385.841447,-385.833318,-385.832374,-385.873691,9
68194,CC12CC(C1)C(O2)C#N,4.627,76.17,-0.2656,0.0152,0.2809,0.148324,30.568,-401.948203,-401.940426,-401.939482,-401.98028,9
68195,CC12CC(O1)C(C2)C#C,1.289,81.05,-0.2418,0.0499,0.2918,0.158847,32.678,-385.84701,-385.838813,-385.837869,-385.879382,9
68196,CC12CC(O1)C(C2)C#N,3.2469,75.76,-0.265,0.0298,0.2948,0.148589,30.585,-401.955236,-401.947397,-401.946453,-401.987449,9
68197,CC12CN(C1)C(C2)C#N,4.9198,79.36,-0.2483,0.0203,0.2686,0.161319,30.913,-382.055693,-382.047878,-382.046934,-382.087772,9
68198,OC12CC(C1)C(C2)C#C,0.6966,80.82,-0.2528,0.0512,0.3039,0.159617,32.718,-385.848227,-385.84018,-385.839236,-385.880371,9
68199,OC12CC(C1)C(C2)C#N,2.9318,75.47,-0.2716,0.032,0.3036,0.149451,30.564,-401.956906,-401.949236,-401.948292,-401.98887,9
68200,OC12CN(C1)C(C2)C#C,2.0045,77.28,-0.231,0.0358,0.2668,0.147971,31.836,-401.872997,-401.865103,-401.864158,-401.904995,9
68201,OC12CN(C1)C(C2)C#N,3.8031,71.91,-0.2504,0.0149,0.2652,0.137708,29.746,-417.979949,-417.972423,-417.971479,-418.011767,9
68202,CC12CC(C1)C(C2)C=O,2.4781,82.67,-0.2479,-0.0204,0.2275,0.18322,32.556,-387.10124,-387.092961,-387.092017,-387.134061,9
68203,CC12CC(C1)C(O2)C=O,3.3189,75.96,-0.2408,-0.0258,0.2149,0.158595,31.338,-423.018729,-423.010661,-423.009717,-423.051291,9
68204,CC12CC(C1)N(C2)C=O,4.4629,81.51,-0.231,0.0398,0.2708,0.17224,31.689,-403.165814,-403.157637,-403.156693,-403.199354,9
68205,CC12CC(O1)C(C2)C=O,2.0162,75.27,-0.246,-0.0255,0.2205,0.158796,31.43,-423.023316,-423.015109,-423.014165,-423.056229,9
68206,CC12CN(C1)C(C2)C=O,2.5268,78.59,-0.2383,-0.0267,0.2116,0.171489,31.756,-403.127544,-403.119372,-403.118428,-403.1604,9
68207,OC12CC(C1)C(C2)C=O,2.2258,75.81,-0.246,-0.0233,0.2227,0.159602,31.569,-423.02463,-423.01655,-423.015606,-423.057447,9
68208,OC12CC(C1)N(C2)C=O,3.4529,73.94,-0.2365,0.0337,0.2702,0.14869,30.476,-439.08996,-439.082127,-439.081183,-439.122861,9
68209,OC12CN(C1)C(C2)C=O,1.2383,71.19,-0.2411,-0.0318,0.2092,0.147895,30.61,-439.052803,-439.044901,-439.043957,-439.085381,9
68210,CC12CC(C1)C(C=O)=C2,3.7489,84.93,-0.2448,-0.0576,0.1872,0.159452,31.305,-385.882176,-385.874168,-385.873224,-385.914603,9
68211,CC12CC(O1)C(C=O)=C2,3.8139,76.79,-0.2495,-0.0692,0.1803,0.134948,30.154,-421.799351,-421.791455,-421.790511,-421.831791,9
68212,OC12CC(C1)C(C=O)=C2,3.1875,77.11,-0.2486,-0.0626,0.1861,0.135797,30.162,-421.807053,-421.799327,-421.798383,-421.839225,9
68213,CC12CC(C1)C1(CC1)C2,0.2535,89.87,-0.2568,0.0908,0.3475,0.207419,33.842,-351.142529,-351.134448,-351.133504,-351.174471,9
68214,CC12CC(C1)C1(CC1)O2,1.3612,83.12,-0.2197,0.0879,0.3076,0.182703,32.813,-387.064652,-387.056743,-387.055799,-387.096453,9
68215,CC12CC(C1)C1(CO1)C2,1.8797,82.43,-0.2529,0.0855,0.3384,0.183483,32.2,-387.068753,-387.060932,-387.059988,-387.100558,9
68216,CC12CC(O1)C1(CC1)C2,1.5662,82.46,-0.2384,0.091,0.3294,0.182984,32.704,-387.065527,-387.057543,-387.056598,-387.097507,9
68217,CC12CC(O1)C1(CN1)C2,2.2806,79.02,-0.2369,0.0805,0.3174,0.171824,31.751,-403.106832,-403.099028,-403.098084,-403.138681,9
68218,CC12CC(O1)C1(CO1)C2,3.1183,75.08,-0.2406,0.0811,0.3218,0.159004,31.053,-422.989358,-422.981646,-422.980702,-423.021164,9
68219,OC12CC(C1)C1(CC1)C2,1.3355,82.22,-0.2514,0.0777,0.3291,0.184008,32.592,-387.06917,-387.061437,-387.060493,-387.100786,9
68220,OC12CC(C1)C1(CO1)C2,2.3101,74.9,-0.2577,0.0731,0.3308,0.160021,30.953,-422.995062,-422.987589,-422.986645,-423.026542,9
68221,CC12CC(C1)C1CC1C2,0.1519,88.06,-0.2505,0.0836,0.3341,0.208733,32.871,-351.149432,-351.141789,-351.140844,-351.180727,9
68222,CC12CC(C1)C1CC1O2,1.2259,81.29,-0.2282,0.0823,0.3105,0.184065,31.767,-387.067758,-387.060285,-387.059341,-387.098951,9
68223,CC12CC(C1)C1CN1C2,1.3897,84.86,-0.2149,0.0851,0.3,0.196843,32.039,-367.183714,-367.176157,-367.175213,-367.214983,9
68224,CC12CC(C1)C1OC1C2,1.7861,80.67,-0.2597,0.0853,0.345,0.184676,31.204,-387.079289,-387.07192,-387.070975,-387.110417,9
68225,CC12CC(O1)C1CC1C2,1.6281,80.86,-0.2364,0.0839,0.3202,0.184592,31.476,-387.081985,-387.074516,-387.073572,-387.113232,9
68226,CC12CC(O1)C1CN1C2,1.1779,77.65,-0.2154,0.0857,0.3011,0.172738,30.589,-403.115406,-403.108055,-403.107111,-403.146587,9
68227,CC12CC(O1)C1NC1C2,2.8818,77.62,-0.2325,0.0732,0.3057,0.173009,30.699,-403.118659,-403.111304,-403.11036,-403.149861,9
68228,CC12CC(O1)C1OC1C2,3.1278,73.53,-0.2437,0.0766,0.3203,0.160225,29.929,-423.002429,-422.995173,-422.994228,-423.033587,9
68229,CC12CN(C1)C1CC1O2,0.4098,77.81,-0.206,0.0873,0.2934,0.172301,30.949,-403.09172,-403.08439,-403.083446,-403.122806,9
68230,OC12CC(C1)C1CC1C2,1.3337,80.56,-0.2525,0.0771,0.3296,0.185206,31.683,-387.078083,-387.070748,-387.069804,-387.109105,9
68231,OC12CC(C1)C1CN1C2,0.444,77.47,-0.2183,0.0745,0.2928,0.173256,30.879,-403.111242,-403.103972,-403.103028,-403.142252,9
68232,OC12CC(C1)C1OC1C2,2.4369,73.4,-0.2537,0.0749,0.3286,0.161044,30.08,-423.006951,-422.999833,-422.998888,-423.037878,9
68233,OC12CC(C1)N1CC1C2,1.1865,77.51,-0.223,0.0738,0.2968,0.173246,30.912,-403.112789,-403.105541,-403.104597,-403.143764,9
68234,CC12CC(C1)C1CC2C1,0.0382,88.14,-0.2705,0.0919,0.3625,0.210137,31.35,-351.109036,-351.101981,-351.101037,-351.139808,9
68235,CC12CC(C1)C1CC2O1,1.5056,80.65,-0.2354,0.0799,0.3153,0.18563,30.118,-387.038712,-387.031808,-387.030864,-387.069407,9
68236,CC12CC(O1)C1CC2C1,1.4342,80.72,-0.234,0.0829,0.3169,0.185656,30.102,-387.042691,-387.035814,-387.03487,-387.073347,9
68237,CC12CC(O1)C1CC2O1,2.7996,73.49,-0.2328,0.0568,0.2897,0.161156,28.847,-422.958017,-422.951261,-422.950317,-422.988661,9
68238,OC12CC(C1)C1CC2C1,1.2772,80.71,-0.249,0.0797,0.3287,0.186772,30.05,-387.037655,-387.030955,-387.030011,-387.068108,9
68239,OC12CC(C1)C1CC2O1,2.2895,73.28,-0.24,0.076,0.3159,0.162114,28.882,-422.966718,-422.960151,-422.959207,-422.997098,9
68240,CC12CC(C1)C1CCC21,0.1212,88.24,-0.2709,0.0871,0.358,0.208821,32.232,-351.141048,-351.133532,-351.132588,-351.172333,9
68241,CC12CC(C1)C1COC21,1.6594,81.1,-0.2413,0.0846,0.3259,0.185112,30.477,-387.065143,-387.057884,-387.05694,-387.096299,9
68242,CC12CC(C1)C1OCC21,1.8553,80.88,-0.2426,0.0785,0.3211,0.185025,30.507,-387.064898,-387.057642,-387.056698,-387.09605,9
68243,CC12CC(O1)C1CCC21,1.5686,81.03,-0.2409,0.0867,0.3277,0.184297,31.098,-387.069132,-387.061662,-387.060718,-387.100538,9
68244,CC12CC(O1)C1COC21,2.5342,73.93,-0.2376,0.0805,0.318,0.160652,29.262,-422.989121,-422.981987,-422.981043,-423.020248,9
68245,CC12CC(O1)C1OCC21,2.8727,73.73,-0.2382,0.0752,0.3135,0.160647,29.253,-422.988464,-422.981348,-422.980404,-423.01957,9
68246,CC12CN(C1)C1COC21,1.22,77.28,-0.2273,0.0749,0.3023,0.173546,29.618,-403.091195,-403.084093,-403.083149,-403.122236,9
68247,OC12CC(C1)C1CCC21,1.2591,80.82,-0.2512,0.0757,0.3269,0.185318,31.024,-387.067561,-387.060355,-387.059411,-387.098576,9
68248,OC12CC(C1)C1COC21,2.7791,73.64,-0.2423,0.0698,0.3121,0.161617,29.259,-422.989929,-422.982997,-422.982053,-423.020773,9
68249,OC12CC(C1)C1OCC21,1.9757,73.52,-0.2449,0.0686,0.3136,0.161634,29.226,-422.99119,-422.984287,-422.983343,-423.022011,9
68250,OC12CN(C1)C1COC21,1.6677,69.94,-0.231,0.0578,0.2888,0.15002,28.378,-439.015291,-439.008531,-439.007587,-439.045997,9
68251,CC1(C#C)C2CC1(O)C2,1.607,82.02,-0.2506,0.0503,0.301,0.157188,35.052,-385.805939,-385.797021,-385.796077,-385.838838,9
68252,CC1(C#C)N2CC1(O)C2,1.7908,78.83,-0.2433,0.0301,0.2734,0.145529,34.226,-401.832055,-401.823237,-401.822293,-401.864948,9
68253,CC1(C#N)C2CC1(O)C2,4.7605,76.47,-0.279,0.0315,0.3105,0.14695,32.952,-401.915214,-401.906614,-401.90567,-401.948033,9
68254,CC1(C#N)N2CC1(N)C2,4.2369,76.83,-0.2518,0.0106,0.2624,0.147913,32.989,-398.058633,-398.050013,-398.049068,-398.091526,9
68255,CC1(C#N)N2CC1(O)C2,2.965,73.25,-0.2657,0.0053,0.271,0.135454,31.991,-417.940853,-417.932487,-417.931543,-417.973499,9
68256,CC12CC(C1)C2(C)C#C,0.6165,89.41,-0.2488,0.0494,0.2982,0.18087,36.173,-349.879649,-349.870504,-349.86956,-349.91272,9
68257,CC12CC(C1)C2(C)C#N,4.0504,83.76,-0.2926,0.0308,0.3235,0.170673,34.059,-365.989298,-365.980509,-365.979565,-366.022197,9
68258,CC12CC(C1)C2(N)C#N,2.9902,80.42,-0.2649,0.0276,0.2925,0.15984,33.547,-382.036825,-382.028201,-382.027257,-382.069516,9
68259,CC12CC(C1)C2(O)C#C,0.8931,82.32,-0.2497,0.0369,0.2866,0.157232,34.948,-385.80957,-385.800701,-385.799756,-385.84236,9
68260,CC12CC(C1)C2(O)C#N,3.1931,76.81,-0.2855,0.0184,0.3038,0.147,32.825,-401.916651,-401.908177,-401.907233,-401.949207,9
68261,CC12CC(N1)C2(C)C#N,3.5034,80.43,-0.2515,0.0254,0.2769,0.159013,33.397,-382.026787,-382.018128,-382.017184,-382.059539,9
68262,CC12CC(N1)C2(N)C#N,3.867,76.99,-0.2486,0.0232,0.2717,0.148314,32.789,-398.072832,-398.064435,-398.063491,-398.105277,9
68263,CC12CC(N1)C2(O)C#C,2.6439,78.46,-0.2435,0.0405,0.284,0.146091,33.584,-401.848049,-401.839593,-401.838648,-401.880514,9
68264,CC12CC(N1)C2(O)C#N,4.8997,73.13,-0.2702,0.0201,0.2903,0.135677,31.61,-417.954376,-417.946245,-417.9453,-417.986685,9
68265,CC12CC(O1)C2(C)C#C,1.2886,82.01,-0.2365,0.0387,0.2752,0.156064,35.191,-385.799318,-385.790305,-385.789361,-385.832267,9
68266,CC12CC(O1)C2(C)C#N,2.3958,76.6,-0.2585,0.0187,0.2772,0.145765,33.125,-401.907207,-401.898532,-401.897588,-401.940009,9
68267,CC12CC(O1)C2(N)C#N,2.6119,73.24,-0.256,0.0161,0.2722,0.135031,32.54,-417.952552,-417.944127,-417.943182,-417.985066,9
68268,CC12CC(O1)C2(O)C#C,2.7273,75.08,-0.2373,0.0259,0.2632,0.132112,34.125,-421.720947,-421.712007,-421.711063,-421.754016,9
68269,CC12CC(O1)C2(O)C#N,3.5248,69.46,-0.277,0.0125,0.2896,0.122459,31.338,-437.832886,-437.824731,-437.823787,-437.865257,9
68270,CC12CN(C1)C2(C)C#C,1.9665,85.86,-0.2264,0.0311,0.2576,0.169061,35.456,-365.903202,-365.894111,-365.893167,-365.936348,9
68271,CC12CN(C1)C2(C)C#N,4.3872,80.23,-0.2475,0.0114,0.2589,0.158732,33.414,-382.010909,-382.002152,-382.001208,-382.043909,9
68272,NC1(C#N)C2CC1(O)C2,3.9206,73.24,-0.2648,0.0266,0.2913,0.13648,32.222,-417.963199,-417.954936,-417.953992,-417.995544,9
68273,NC12CC(C1)C2(N)C#N,3.2233,76.82,-0.2509,0.029,0.2798,0.149052,33.142,-398.08354,-398.075071,-398.074126,-398.116072,9
68274,NC12CC(C1)C2(O)C#N,4.1688,73.28,-0.248,0.0204,0.2683,0.136095,32.483,-417.961839,-417.953486,-417.952542,-417.994254,9
68275,OC12CC(C1)C2(O)C#C,1.5621,74.98,-0.2444,0.0338,0.2782,0.133862,33.627,-421.736666,-421.728167,-421.727223,-421.769089,9
68276,OC12CC(C1)C2(O)C#N,3.7749,69.61,-0.2747,0.015,0.2897,0.12362,31.483,-437.843048,-437.834961,-437.834017,-437.875214,9
68277,CC1(C=O)C2CC1(O)C2,2.8893,75.94,-0.241,-0.0211,0.2199,0.157291,33.769,-422.981521,-422.972613,-422.971669,-423.014926,9
68278,CC1(C=O)N2CC1(O)C2,0.9429,72.17,-0.2545,-0.0396,0.2149,0.145767,32.735,-439.010966,-439.002298,-439.001353,-439.044195,9
68279,CC12CC(C1)C2(C)C=O,2.7133,83.43,-0.2415,-0.0218,0.2197,0.18081,34.95,-387.054091,-387.044921,-387.043977,-387.0877,9
68280,CC12CC(C1)C2(O)C=O,3.0184,76.1,-0.2467,-0.031,0.2157,0.156929,33.961,-422.98375,-422.974687,-422.973743,-423.017493,9
68281,CC12CC(N1)C2(O)C=O,2.4131,72.82,-0.2517,-0.0371,0.2146,0.146247,32.381,-439.026584,-439.018117,-439.017173,-439.059767,9
68282,CC12CC(O1)C2(C)C=O,1.8689,76.38,-0.2397,-0.0324,0.2074,0.156093,33.98,-422.973456,-422.964467,-422.963522,-423.006814,9
68283,CC12CC(O1)C2(O)C=O,1.0823,68.99,-0.2522,-0.0443,0.2079,0.132965,32.178,-458.90574,-458.897222,-458.896278,-458.939116,9
68284,CC12CN(C1)C2(C)C=O,3.867,79.94,-0.2334,-0.0289,0.2045,0.169185,34.132,-403.076406,-403.067383,-403.066439,-403.109915,9
68285,OC12CC(C1)C2(O)C=O,2.7104,69.19,-0.2447,-0.036,0.2087,0.134024,32.343,-458.912114,-458.903712,-458.902768,-458.944872,9
68286,CC12CC(C1)C21CCC1,0.1946,89.99,-0.2703,0.0884,0.3587,0.206622,33.998,-351.104051,-351.095658,-351.094714,-351.136662,9
68287,CC12CC(C1)C21CCO1,1.5124,82.81,-0.2324,0.0896,0.3221,0.182893,32.366,-387.033917,-387.02573,-387.024786,-387.066453,9
68288,CC12CC(C1)C21COC1,1.9542,82.35,-0.241,0.0762,0.3172,0.18271,32.244,-387.022663,-387.014432,-387.013488,-387.05537,9
68289,CC12CC(O1)C21CCC1,1.8188,82.67,-0.2265,0.0841,0.3106,0.181839,33.106,-387.019722,-387.011349,-387.010404,-387.05248,9
68290,CC12CC(O1)C21CCO1,1.1459,75.65,-0.2377,0.0764,0.3141,0.15825,31.367,-422.94845,-422.940347,-422.939403,-422.980989,9
68291,CC12CC(O1)C21COC1,1.9006,75.15,-0.2385,0.0772,0.3156,0.158085,31.272,-422.936936,-422.928782,-422.927838,-422.969687,9
68292,CC12CN(C1)C21COC1,2.7038,78.63,-0.2351,0.0697,0.3048,0.171055,31.509,-403.049452,-403.041366,-403.040422,-403.081956,9
68293,OC12CC(C1)C21CCC1,1.1558,82.61,-0.2559,0.0796,0.3355,0.183078,32.851,-387.031935,-387.023792,-387.022847,-387.064391,9
68294,OC12CC(C1)C21CCO1,1.7743,75.51,-0.234,0.0776,0.3116,0.159463,31.132,-422.960119,-422.952245,-422.951301,-422.99237,9
68295,OC12CC(C1)C21COC1,3.1678,75.08,-0.24,0.0717,0.3116,0.159378,30.984,-422.949722,-422.941842,-422.940898,-422.982003,9
68296,OC12CN(C1)C21CCC1,1.5254,79.17,-0.2404,0.0704,0.3108,0.171548,32.012,-403.062643,-403.054659,-403.053714,-403.094915,9
68297,OC12CN(C1)C21COC1,3.3336,71.72,-0.2468,0.0633,0.3101,0.147617,30.258,-438.978801,-438.971031,-438.970087,-439.010966,9
68298,CC12CC(C1)C2C1CC1,0.2896,90.11,-0.2651,0.0926,0.3577,0.206618,34.257,-351.095289,-351.086705,-351.085761,-351.128551,9
68299,CC12CC(C1)C2C1CO1,1.5989,83.25,-0.2608,0.0875,0.3483,0.182723,32.464,-387.018754,-387.010426,-387.009482,-387.051972,9
68300,CC12CC(C1)C2N1CC1,0.9964,88.01,-0.232,0.0974,0.3294,0.194703,33.303,-367.135973,-367.127575,-367.12663,-367.168943,9
68301,CC12CC(O1)C2C1CC1,1.6659,83.66,-0.231,0.0962,0.3273,0.181861,33.386,-387.016369,-387.007857,-387.006913,-387.049571,9
68302,CC12CC(O1)C2C1CO1,2.4972,76.23,-0.2375,0.0794,0.3169,0.15789,31.666,-422.93784,-422.929568,-422.928624,-422.970943,9
68303,CC12CC(O1)C2N1CC1,1.4792,79.99,-0.2238,0.0886,0.3123,0.170017,32.49,-403.048208,-403.039843,-403.038898,-403.081211,9
68304,CC12CN(C1)C2C1CN1,2.4586,82.84,-0.2312,0.0715,0.3027,0.184071,32.384,-383.162146,-383.153828,-383.152884,-383.195303,9
68305,CC12CN(C1)C2C1CO1,1.9964,79.65,-0.2278,0.0757,0.3035,0.171325,31.625,-403.043537,-403.035377,-403.034433,-403.076458,9
68306,OC12CC(C1)C2C1CC1,1.1743,82.54,-0.2558,0.0794,0.3353,0.183125,33.075,-387.023003,-387.014714,-387.01377,-387.056039,9
68307,OC12CC(C1)C2C1CO1,1.3632,75.59,-0.2549,0.0777,0.3326,0.159204,31.292,-422.946333,-422.938292,-422.937348,-422.979271,9
68308,OC12CC(C1)C2N1CC1,2.0465,79.55,-0.2248,0.0846,0.3094,0.17141,32.08,-403.059282,-403.051196,-403.050251,-403.092118,9
68309,OC12CN(C1)C2C1CC1,1.4905,80.36,-0.2379,0.0704,0.3083,0.171628,32.282,-403.052631,-403.044449,-403.043505,-403.085705,9
68310,OC12CN(C1)C2C1CN1,2.3823,75.68,-0.2396,0.0609,0.3004,0.160547,31.163,-419.091818,-419.083769,-419.082825,-419.125023,9
68311,OC12CN(C1)C2C1CO1,1.4868,72.4,-0.2459,0.0667,0.3126,0.147817,30.399,-438.973098,-438.96523,-438.964286,-439.005742,9
68312,CC12CC(C1)C2CC#C,0.5445,88.69,-0.2571,0.0582,0.3153,0.1816,34.921,-349.877597,-349.868656,-349.867712,-349.911317,9
68313,CC12CC(C1)C2CC#N,3.8395,83.66,-0.3049,0.0382,0.3432,0.171386,32.798,-365.986843,-365.978266,-365.977322,-366.020488,9
68314,CC12CC(C1)N2CC#N,4.9144,81.32,-0.2374,0.0295,0.267,0.15888,32.357,-382.011258,-382.002763,-382.001819,-382.044852,9
68315,CC12CC(O1)C2CC#C,1.8847,82.01,-0.2366,0.057,0.2936,0.156826,33.959,-385.796221,-385.787355,-385.786411,-385.829921,9
68316,CC12CC(O1)C2CC#N,4.4384,76.96,-0.2529,0.0367,0.2896,0.146645,31.804,-401.905232,-401.896768,-401.895823,-401.9387,9
68317,CC12CN(C1)C2CC#C,1.6116,84.92,-0.2298,0.0505,0.2803,0.170089,34.095,-365.902324,-365.893494,-365.89255,-365.936045,9
68318,CC12CN(C1)C2CC#N,3.0506,79.97,-0.2436,0.0298,0.2734,0.159822,32.005,-382.010627,-382.002156,-382.001212,-382.044269,9
68319,OC12CC(C1)C2CC#C,1.7698,81.67,-0.2552,0.0596,0.3148,0.158208,33.671,-385.804909,-385.796284,-385.79534,-385.838412,9
68320,OC12CC(C1)C2CC#N,4.8434,76.63,-0.2755,0.0396,0.3151,0.148024,31.53,-401.914075,-401.905835,-401.904891,-401.947397,9
68321,OC12CN(C1)C2CC#C,1.9401,78.28,-0.2483,0.0526,0.3009,0.146549,32.886,-401.830824,-401.822279,-401.821335,-401.86432,9
68322,OC12CN(C1)C2CC#N,4.6446,73.31,-0.2626,0.032,0.2946,0.13629,30.786,-417.938836,-417.93066,-417.929716,-417.972197,9
68323,CC12CC(C1)C2CC=O,2.4475,83.89,-0.2477,-0.0205,0.2272,0.181563,33.668,-387.055442,-387.046505,-387.045561,-387.089905,9
68324,CC12CC(C1)C2NC=O,3.6311,82.11,-0.2438,0.0304,0.2743,0.171366,32.959,-403.131777,-403.123074,-403.12213,-403.165992,9
68325,CC12CC(C1)C2OC=N,3.1555,83.2,-0.2553,0.0248,0.2801,0.170698,32.809,-403.102997,-403.094232,-403.093288,-403.137322,9
68326,CC12CC(C1)C2OC=O,3.9463,78.53,-0.2766,0.0091,0.2857,0.158475,31.836,-423.006279,-422.997719,-422.996775,-423.040389,9
68327,CC12CC(C1)N2CC=O,2.9672,80.86,-0.2281,-0.0206,0.2076,0.168976,33.355,-403.083755,-403.074863,-403.073919,-403.118022,9
68328,CC12CC(O1)C2CC=O,2.9241,77.46,-0.2454,-0.0203,0.2251,0.156791,32.713,-422.973733,-422.964884,-422.96394,-423.008022,9
68329,CC12CC(O1)C2NC=O,2.3881,75.0,-0.2489,0.0263,0.2752,0.146836,31.73,-439.051452,-439.042982,-439.042038,-439.08503,9
68330,CC12CC(O1)C2OC=N,3.6614,75.1,-0.2441,0.0321,0.2763,0.146113,31.838,-439.013313,-439.004766,-439.003822,-439.046948,9
68331,CC12CC(O1)C2OC=O,4.8731,70.27,-0.257,0.0137,0.2707,0.133849,30.849,-458.916695,-458.908345,-458.907401,-458.949986,9
68332,CC12CN(C1)C2CC=O,1.7317,80.28,-0.2349,-0.0272,0.2078,0.169971,32.874,-403.079783,-403.070914,-403.06997,-403.114649,9
68333,OC12CC(C1)C2CC=O,4.1899,76.9,-0.2413,-0.0146,0.2267,0.158173,32.481,-422.983036,-422.97441,-422.973466,-423.017123,9
68334,OC12CC(C1)C2NC=O,3.9061,73.37,-0.2487,0.0295,0.2782,0.147858,31.615,-439.058731,-439.050372,-439.049428,-439.09252,9
68335,OC12CC(C1)C2OC=N,2.3906,75.42,-0.258,0.0196,0.2776,0.147319,31.508,-439.030096,-439.02172,-439.020776,-439.063898,9
68336,OC12CC(C1)C2OC=O,2.7177,70.85,-0.2707,0.0031,0.2737,0.135034,30.56,-458.93299,-458.924766,-458.923821,-458.966908,9
68337,OC12CN(C1)C2CC=O,3.0219,73.41,-0.2505,-0.023,0.2274,0.146391,31.707,-439.009077,-439.000518,-438.999573,-439.043283,9
68338,CC12CC(C1)C=C2C#C,0.7507,90.82,-0.2132,-0.0224,0.1908,0.158954,32.842,-348.703793,-348.695647,-348.694703,-348.735998,9
68339,CC12CC(C1)C=C2C#N,4.5311,84.01,-0.2461,-0.047,0.1991,0.148931,30.554,-364.809715,-364.80197,-364.801025,-364.841754,9
68340,CC12CC(N1)C=C2C#N,4.851,80.2,-0.2467,-0.0522,0.1945,0.137332,29.877,-380.842952,-380.835317,-380.834373,-380.874925,9
68341,CC12CC(O1)C=C2C#C,1.5397,82.99,-0.2248,-0.0345,0.1903,0.134527,31.623,-384.62302,-384.615024,-384.61408,-384.655192,9
68342,CC12CC(O1)C=C2C#N,3.9552,76.35,-0.2571,-0.06,0.1971,0.124426,29.365,-400.727404,-400.719805,-400.718861,-400.759399,9
68343,OC12CC(C1)C=C2C#C,1.1651,83.9,-0.2225,-0.0324,0.1901,0.135237,31.656,-384.631364,-384.623407,-384.622462,-384.663579,9
68344,OC12CC(C1)C=C2C#N,4.1138,77.02,-0.2527,-0.0543,0.1985,0.125283,29.383,-400.735269,-400.727784,-400.72684,-400.767114,9
68345,CC12CC(C1)C=C2C=O,3.371,83.84,-0.2441,-0.0574,0.1867,0.159514,31.26,-385.881773,-385.873818,-385.872874,-385.914103,9
68346,CC12CC(O1)C=C2C=O,3.0834,75.81,-0.2501,-0.0695,0.1806,0.135055,30.091,-421.799554,-421.791716,-421.790772,-421.831863,9
68347,OC12CC(C1)C=C2C=O,3.7622,76.94,-0.2457,-0.0736,0.1722,0.13652,29.404,-421.813329,-421.806009,-421.805065,-421.844996,9
68348,CC12CC(C1)C=CC2=O,3.3741,80.7,-0.2358,-0.0484,0.1874,0.160819,30.766,-385.916696,-385.909111,-385.908166,-385.948253,9
68349,CC12CC(O1)C=CC2=O,3.2318,73.26,-0.2302,-0.06,0.1703,0.136295,29.575,-421.835425,-421.827942,-421.826998,-421.867044,9
68350,OC12CC(C1)C=CC2=O,3.4352,73.97,-0.2574,-0.0614,0.1961,0.13792,28.78,-421.850509,-421.843588,-421.842644,-421.881395,9
68351,CC12CC(C1)C=CC=C2,0.5031,89.26,-0.2066,-0.0261,0.1806,0.185161,32.058,-349.960897,-349.953257,-349.952313,-349.99225,9
68352,CC12CC(O1)C=CC=C2,1.5324,82.03,-0.2197,-0.0432,0.1764,0.160753,30.735,-385.885486,-385.878038,-385.877094,-385.916728,9
68353,OC12CC(C1)C=CC=C2,1.0894,81.74,-0.2111,-0.0316,0.1796,0.161468,30.938,-385.888482,-385.881105,-385.880161,-385.91962,9
68354,CC12CC(C1)C=CCC2,0.2913,89.94,-0.2291,0.0235,0.2526,0.208304,33.798,-351.160324,-351.152208,-351.151264,-351.192204,9
68355,CC12CC(C1)C=CCO2,1.0645,83.25,-0.2336,0.0157,0.2493,0.18371,32.627,-387.080542,-387.072605,-387.071661,-387.112294,9
68356,CC12CC(C1)N=COC2,2.5344,79.2,-0.2393,0.0292,0.2685,0.172818,31.314,-403.148182,-403.14024,-403.139295,-403.180537,9
68357,CC12CC(O1)C=CCC2,1.7391,82.62,-0.2313,0.0083,0.2395,0.184088,32.449,-387.090473,-387.082539,-387.081595,-387.122271,9
68358,OC12CC(C1)C=CCC2,1.3691,82.65,-0.2333,0.0198,0.2531,0.184617,32.725,-387.089351,-387.081452,-387.080508,-387.121084,9
68359,OC12CC(C1)N=COC2,2.1574,72.03,-0.2445,0.0241,0.2686,0.149187,30.16,-439.074705,-439.067069,-439.066125,-439.106668,9
68360,CC12CC(C1)CC(=N)O2,3.348,80.26,-0.2463,0.0289,0.2752,0.172304,31.854,-403.167604,-403.159736,-403.158792,-403.19974,9
68361,CC12CC(C1)CC(=O)C2,2.8733,81.8,-0.2339,-0.0141,0.2197,0.183218,32.788,-387.12279,-387.114634,-387.11369,-387.155524,9
68362,CC12CC(C1)CC(=O)N2,3.9914,79.11,-0.2347,0.0334,0.2681,0.172691,32.257,-403.192246,-403.184274,-403.18333,-403.224402,9
68363,CC12CC(C1)CC(=O)O2,4.4019,75.21,-0.2572,0.0139,0.2711,0.160144,30.906,-423.070084,-423.062417,-423.061473,-423.101899,9
68364,CC12CC(C1)NC(=O)C2,3.8545,78.86,-0.2354,0.033,0.2684,0.172648,32.284,-403.190664,-403.182661,-403.181717,-403.222894,9
68365,CC12CC(C1)NC(=O)N2,4.2771,75.23,-0.2329,0.0557,0.2886,0.161528,31.932,-419.248984,-419.241151,-419.240207,-419.280695,9
68366,CC12CC(C1)NC(=O)O2,5.1042,71.81,-0.2477,0.053,0.3006,0.148756,30.746,-439.128285,-439.120563,-439.119619,-439.160209,9
68367,CC12CC(C1)OC(=N)C2,3.3146,80.11,-0.2474,0.0281,0.2755,0.172363,31.792,-403.164464,-403.156599,-403.155655,-403.196635,9
68368,CC12CC(C1)OC(=N)O2,4.6859,73.4,-0.2399,0.0536,0.2936,0.14838,30.272,-439.095454,-439.087927,-439.086983,-439.127204,9
68369,CC12CC(C1)OC(=O)C2,4.5316,74.91,-0.2587,0.0128,0.2714,0.160195,30.852,-423.066792,-423.059123,-423.058179,-423.098632,9
68370,CC12CC(C1)OC(=O)N2,5.3959,71.75,-0.2479,0.0541,0.302,0.148775,30.707,-439.126733,-439.118984,-439.11804,-439.158813,9
68371,CC12CC(C1)OC(=O)O2,5.6358,68.22,-0.2811,0.0405,0.3216,0.136483,29.103,-459.004239,-458.996942,-458.995998,-459.035717,9
68372,CC12CC(CC(=O)C1)O2,2.5149,74.7,-0.2406,-0.0175,0.2232,0.159272,31.367,-423.051222,-423.043319,-423.042375,-423.083529,9
68373,CC12CN(C1)CC(=N)O2,3.0742,76.61,-0.2264,0.0231,0.2495,0.160722,30.989,-419.192963,-419.185253,-419.184308,-419.224901,9
68374,CC12CN(C1)CC(=O)C2,2.6762,78.17,-0.2082,-0.02,0.1882,0.171598,31.949,-403.148909,-403.140919,-403.139975,-403.181256,9
68375,CC12CN(C1)CC(=O)N2,3.9451,75.3,-0.2134,0.0273,0.2407,0.160961,31.507,-419.217034,-419.209153,-419.208209,-419.249135,9
68376,CC12CN(C1)CC(=O)O2,3.6485,71.46,-0.2266,0.0072,0.2339,0.148535,30.06,-439.094988,-439.087468,-439.086524,-439.126658,9
68377,OC12CC(C1)CC(=O)C2,1.9584,74.48,-0.2407,-0.0199,0.2208,0.159732,31.59,-423.050143,-423.042297,-423.041353,-423.082521,9
68378,OC12CC(C1)NC(=O)C2,2.9289,71.58,-0.2407,0.0272,0.2679,0.149139,31.073,-439.117842,-439.11015,-439.109205,-439.149756,9
68379,OC12CC(C1)OC(=N)C2,2.3382,72.8,-0.2529,0.0223,0.2751,0.148852,30.575,-439.09127,-439.083716,-439.082772,-439.123139,9
68380,OC12CC(C1)OC(=O)C2,3.5496,67.71,-0.264,0.0068,0.2708,0.136677,29.632,-458.993286,-458.985928,-458.984983,-459.024846,9
68381,OC12CN(C1)CC(=O)C2,1.7669,71.14,-0.2174,-0.0262,0.1911,0.148046,30.775,-439.076034,-439.068321,-439.067377,-439.108141,9
68382,CC12CC(C1)CC1CC21,0.1241,88.05,-0.2519,0.0861,0.338,0.208799,32.865,-351.149227,-351.141579,-351.140635,-351.180519,9
68383,CC12CC(C1)CC1OC21,1.7258,80.79,-0.2593,0.0879,0.3472,0.184613,31.298,-387.079173,-387.071739,-387.070794,-387.110367,9
68384,CC12CC(C1)CN1CC21,1.398,84.82,-0.2153,0.0873,0.3026,0.196918,32.006,-367.183467,-367.175932,-367.174988,-367.214697,9
68385,CC12CC(C1)OC1CC21,1.4327,81.0,-0.2288,0.0873,0.3161,0.18428,31.653,-387.064441,-387.057003,-387.056058,-387.095589,9
68386,CC12CC(CC3CC13)O2,1.4701,80.61,-0.2351,0.085,0.3201,0.184694,31.529,-387.07612,-387.068659,-387.067715,-387.107333,9
68387,CC12CC(CC3NC13)O2,1.3528,77.37,-0.2339,0.0728,0.3068,0.173316,30.665,-403.120929,-403.113619,-403.112674,-403.152042,9
68388,CC12CC(CC3OC13)O2,0.3607,73.39,-0.2421,0.0711,0.3132,0.160467,29.947,-423.004738,-422.99751,-422.996565,-423.035821,9
68389,CC12CC(CN3CC13)O2,2.3221,77.55,-0.219,0.0832,0.3022,0.172664,30.733,-403.108492,-403.101124,-403.10018,-403.139661,9
68390,OC12CC(C1)CC1CC21,1.372,80.61,-0.2465,0.0772,0.3238,0.185212,31.687,-387.07708,-387.069739,-387.068795,-387.108096,9
68391,OC12CC(C1)CC1NC21,1.3472,77.31,-0.2383,0.0761,0.3144,0.173872,30.823,-403.122127,-403.114933,-403.113989,-403.15305,9
68392,OC12CC(C1)CC1OC21,2.6374,73.32,-0.2562,0.0733,0.3294,0.161051,30.083,-423.006445,-422.999339,-422.998394,-423.037337,9
68393,OC12CC(C1)CN1CC21,2.2771,77.45,-0.2196,0.0717,0.2913,0.173172,30.914,-403.110596,-403.103332,-403.102388,-403.14158,9
68394,OC12CC(C1)OC1CC21,1.3973,73.67,-0.233,0.0735,0.3066,0.160728,30.437,-422.991556,-422.984439,-422.983495,-423.022416,9
68395,OC12CN(C1)CC1NC21,1.3356,73.76,-0.21,0.0712,0.2811,0.162189,29.946,-419.148207,-419.141172,-419.140228,-419.179009,9
68396,OC12CN(C1)CC1OC21,1.7481,69.79,-0.219,0.0662,0.2852,0.149333,29.211,-439.031899,-439.024951,-439.024007,-439.062669,9
68397,CC1(C)CC2CC1(O)C2,1.2842,84.24,-0.2534,0.0725,0.326,0.206378,36.313,-388.290939,-388.282169,-388.281225,-388.323196,9
68398,CC1(C)CN2CC1(O)C2,0.9875,80.4,-0.223,0.0623,0.2853,0.19483,35.413,-404.317509,-404.308856,-404.307911,-404.34973,9
68399,CC1(C)OC2CC1(O)C2,2.1338,77.41,-0.2352,0.0678,0.3029,0.181627,35.304,-424.212745,-424.203971,-424.203027,-424.24529,9
68400,CC1(O)CC2CC1(O)C2,1.9435,77.16,-0.2556,0.0656,0.3212,0.182739,35.084,-424.223799,-424.215306,-424.214361,-424.25583,9
68401,CC1(O)CN2CC1(O)C2,2.1681,73.43,-0.2264,0.0555,0.2819,0.17115,34.21,-440.249842,-440.241465,-440.24052,-440.281823,9
68402,CC12CC(C1)CC2(C)C,0.0767,91.46,-0.2796,0.0787,0.3583,0.229896,37.496,-352.362165,-352.353139,-352.352195,-352.394622,9
68403,CC12CC(C1)CC2(C)O,1.2291,84.65,-0.2545,0.0719,0.3265,0.206082,36.431,-388.294044,-388.28521,-388.284265,-388.326355,9
68404,CC12CC(C1)OC2(C)C,1.5416,84.5,-0.2325,0.0792,0.3116,0.205285,36.443,-388.286153,-388.277184,-388.27624,-388.318736,9
68405,CC12CC(CC1(C)C)O2,1.5368,84.08,-0.2381,0.0795,0.3176,0.205227,36.445,-388.289573,-388.280584,-388.27964,-388.322144,9
68406,CC12CC(CC1(C)O)O2,2.7177,77.31,-0.234,0.069,0.303,0.181305,35.443,-424.215731,-424.206886,-424.205942,-424.248226,9
68407,CC12CC(C1)CC21CC1,0.2037,88.93,-0.255,0.0886,0.3436,0.207633,33.758,-351.14144,-351.133425,-351.132481,-351.17324,9
68408,CC12CC(C1)CC21CO1,1.7383,81.65,-0.2525,0.0935,0.346,0.183658,32.145,-387.068848,-387.061046,-387.060101,-387.100579,9
68409,CC12CC(C1)OC21CC1,1.6196,82.05,-0.2204,0.0843,0.3046,0.183012,32.662,-387.060481,-387.052621,-387.051677,-387.092182,9
68410,CC12CC(CC11CC1)O2,1.5244,81.49,-0.2381,0.0866,0.3247,0.183254,32.578,-387.064581,-387.056683,-387.055739,-387.096384,9
68411,CC12CC(CC11CN1)O2,2.4252,77.94,-0.2368,0.0704,0.3072,0.171941,31.704,-403.106036,-403.098253,-403.097309,-403.13783,9
68412,CC12CC(CC11CO1)O2,2.9452,74.28,-0.2406,0.0844,0.3251,0.15917,30.986,-422.989778,-422.982089,-422.981145,-423.021503,9
68413,OC12CC(C1)CC21CC1,1.4666,81.89,-0.2435,0.0746,0.3181,0.184165,32.542,-387.070147,-387.062415,-387.061471,-387.101692,9
68414,OC12CC(C1)CC21CN1,2.5997,78.14,-0.2326,0.0665,0.2991,0.173116,31.575,-403.113511,-403.10593,-403.104986,-403.144976,9
68415,OC12CC(C1)CC21CO1,2.6734,74.58,-0.2497,0.0718,0.3216,0.160071,30.968,-422.994181,-422.986643,-422.985699,-423.025689,9
68416,OC12CC(C1)OC21CC1,2.3442,75.07,-0.2217,0.0681,0.2898,0.159467,31.463,-422.986672,-422.979088,-422.978144,-423.018133,9
68417,OC12CN(C1)CC21CN1,2.4683,74.44,-0.223,0.0551,0.2781,0.161614,30.645,-419.138906,-419.131477,-419.130533,-419.17027,9
68418,OC12CN(C1)CC21CO1,2.0172,70.85,-0.2275,0.0594,0.2869,0.148566,30.039,-439.019336,-439.011952,-439.011007,-439.050737,9
68419,CC12CC(C1)CC2C#C,0.6961,88.01,-0.2533,0.0529,0.3062,0.183143,33.904,-349.923098,-349.914771,-349.913827,-349.955419,9
68420,CC12CC(C1)CC2C#N,4.1098,82.58,-0.3004,0.0339,0.3343,0.172964,31.764,-366.032348,-366.024384,-366.02344,-366.064525,9
68421,CC12CC(C1)NC2C#N,4.8569,79.0,-0.2444,0.0291,0.2735,0.161372,31.239,-382.065787,-382.057923,-382.056979,-382.097875,9
68422,CC12CC(C1)OC2C#C,1.8808,80.82,-0.2443,0.034,0.2783,0.158827,32.514,-385.838158,-385.830055,-385.829111,-385.870329,9
68423,CC12CC(C1)OC2C#N,4.5562,75.43,-0.2673,0.0137,0.2811,0.148515,30.471,-401.944801,-401.937041,-401.936097,-401.976825,9
68424,CC12CC(CC1C#C)O2,1.1063,80.49,-0.2412,0.0483,0.2895,0.158852,32.669,-385.847448,-385.839258,-385.838314,-385.879776,9
68425,CC12CC(CC1C#N)O2,2.7411,75.27,-0.2643,0.0285,0.2928,0.148592,30.571,-401.955718,-401.947882,-401.946938,-401.987897,9
68426,CC12CN(C1)CC2C#N,3.5368,79.01,-0.2436,0.0272,0.2707,0.161589,30.796,-382.058791,-382.050993,-382.050049,-382.090854,9
68427,NC12CC(C1)NC2C#N,4.2845,75.44,-0.2373,0.0234,0.2607,0.150469,30.847,-398.110682,-398.102946,-398.102002,-398.142657,9
68428,NC12CC(C1)OC2C#N,3.7339,71.86,-0.2543,0.0084,0.2626,0.137633,30.06,-417.989139,-417.981524,-417.98058,-418.021016,9
68429,NC12CN(C1)CC2C#N,4.6122,75.57,-0.2389,0.0278,0.2666,0.150609,30.484,-398.102466,-398.094796,-398.093852,-398.134379,9
68430,OC12CC(C1)CC2C#C,1.3571,80.74,-0.2503,0.045,0.2953,0.159258,32.909,-385.8482,-385.839928,-385.838984,-385.880761,9
68431,OC12CC(C1)CC2C#N,4.5923,75.45,-0.2738,0.0273,0.3012,0.149295,30.629,-401.9565,-401.948784,-401.94784,-401.988492,9
68432,OC12CC(C1)NC2C#N,5.3752,71.97,-0.2466,0.0206,0.2672,0.137644,30.12,-417.988926,-417.981306,-417.980362,-418.020832,9
68433,OC12CC(C1)OC2C#C,1.3942,73.74,-0.2496,0.0255,0.2752,0.13506,31.414,-421.761095,-421.753198,-421.752254,-421.793153,9
68434,OC12CC(C1)OC2C#N,4.7759,68.44,-0.2733,0.006,0.2794,0.124793,29.324,-437.866969,-437.859476,-437.858532,-437.898769,9
68435,OC12CN(C1)CC2C#C,1.181,77.05,-0.228,0.0473,0.2753,0.148226,31.696,-401.874458,-401.866609,-401.865664,-401.906402,9
68436,OC12CN(C1)CC2C#N,4.2359,71.81,-0.2486,0.0271,0.2757,0.137983,29.582,-417.982732,-417.975245,-417.974301,-418.014512,9
68437,CC12CC(C1)CC2C=O,2.9446,82.81,-0.2434,-0.0199,0.2235,0.183187,32.71,-387.099199,-387.09084,-387.089896,-387.132318,9
68438,CC12CC(C1)CN2C=O,4.4928,80.92,-0.2292,0.0411,0.2703,0.172575,31.552,-403.165712,-403.157699,-403.156755,-403.198506,9
68439,CC12CC(C1)OC2C=O,3.5512,75.35,-0.2416,-0.0298,0.2118,0.158747,31.274,-423.014163,-423.006099,-423.005155,-423.046714,9
68440,CC12CC(CC1C=O)O2,1.5534,74.76,-0.2466,-0.027,0.2197,0.158848,31.409,-423.023843,-423.015689,-423.014745,-423.056567,9
68441,OC12CC(C1)CC2C=O,3.0037,74.79,-0.2442,-0.0198,0.2244,0.159889,31.303,-423.027735,-423.019772,-423.018828,-423.060286,9
68442,OC12CC(C1)OC2C=O,1.6188,67.53,-0.2506,-0.0466,0.2039,0.135521,29.687,-458.94505,-458.937534,-458.93659,-458.977004,9
68443,OC12CN(C1)CC2C=O,2.8188,71.25,-0.2354,-0.0285,0.2069,0.148477,30.346,-439.053269,-439.045477,-439.044533,-439.085611,9
68444,CC12CC(C1)CC=CC2,0.1616,90.44,-0.2343,0.0374,0.2717,0.208046,33.764,-351.168158,-351.160041,-351.159097,-351.200015,9
68445,CC12CC(C1)CN=CO2,2.2989,79.45,-0.2391,0.0359,0.275,0.172585,31.365,-403.156569,-403.148851,-403.147907,-403.188177,9
68446,CC12CC(C1)OC=NC2,2.2207,79.0,-0.2397,0.034,0.2736,0.172782,31.296,-403.153256,-403.145535,-403.144591,-403.184883,9
68447,CC12CC(CC=CC1)O2,1.4594,83.19,-0.2344,0.0317,0.2661,0.183872,32.407,-387.0997,-387.091764,-387.09082,-387.131491,9
68448,OC12CC(C1)CC=CC2,1.2429,83.07,-0.2397,0.0319,0.2716,0.184439,32.634,-387.096949,-387.089096,-387.088152,-387.128588,9
68449,OC12CC(C1)OC=NC2,1.506,71.76,-0.2418,0.0281,0.2699,0.149116,30.16,-439.080884,-439.073422,-439.072478,-439.112296,9
68450,CC12CC(C1)CCC2=O,2.8714,81.59,-0.2325,-0.0044,0.228,0.183973,32.615,-387.122457,-387.114279,-387.113335,-387.154909,9
68451,CC12CC(C1)CNC2=O,3.6601,78.71,-0.2368,0.0372,0.274,0.17349,31.761,-403.19294,-403.185009,-403.184065,-403.224954,9
68452,CC12CC(C1)COC2=N,3.1395,80.02,-0.2517,0.0352,0.2869,0.173018,31.503,-403.163854,-403.156001,-403.155057,-403.195829,9
68453,CC12CC(C1)COC2=O,4.3202,74.81,-0.258,0.0186,0.2767,0.160828,30.603,-423.065919,-423.058196,-423.057252,-423.097779,9
68454,CC12CC(C1)NCC2=O,2.5623,78.07,-0.2159,-0.0088,0.2072,0.172449,32.187,-403.158107,-403.149951,-403.149007,-403.19067,9
68455,CC12CC(C1)OCC2=O,2.3454,74.78,-0.2433,-0.0153,0.228,0.159401,31.406,-423.037491,-423.029404,-423.02846,-423.070118,9
68456,CC12CC(CCC1=O)O2,2.593,74.27,-0.2261,-0.0169,0.2092,0.15966,31.35,-423.047011,-423.038964,-423.03802,-423.079475,9
68457,CC12CC(CNC1=O)O2,3.6504,71.45,-0.231,0.0191,0.25,0.14916,30.486,-439.114941,-439.107174,-439.10623,-439.146892,9
68458,CC12CC(COC1=N)N2,2.7275,76.59,-0.2384,0.0227,0.261,0.161656,30.792,-419.20565,-419.197911,-419.196967,-419.23757,9
68459,CC12CC(COC1=N)O2,3.0503,72.83,-0.2505,0.0169,0.2674,0.148699,30.214,-439.086718,-439.079045,-439.078101,-439.118573,9
68460,CC12CC(COC1=O)N2,3.5351,71.33,-0.2373,0.0062,0.2435,0.14946,29.893,-439.10663,-439.09902,-439.098076,-439.138445,9
68461,CC12CC(COC1=O)O2,4.0655,67.62,-0.2462,0.0009,0.2471,0.136451,29.334,-458.986905,-458.97934,-458.978395,-459.018718,9
68462,OC12CC(C1)CCC2=O,2.9686,74.52,-0.2538,-0.0202,0.2336,0.160804,30.841,-423.055173,-423.04751,-423.046566,-423.087301,9
68463,OC12CC(C1)CNC2=O,4.1131,71.47,-0.2508,0.0252,0.276,0.150631,29.801,-439.125944,-439.118687,-439.117743,-439.157233,9
68464,OC12CC(C1)COC2=N,3.1671,72.77,-0.2582,0.024,0.2823,0.149839,29.826,-439.096818,-439.089508,-439.088564,-439.12823,9
68465,OC12CC(C1)COC2=O,3.8294,67.64,-0.2694,0.0062,0.2757,0.137789,28.832,-458.997121,-458.989973,-458.989029,-459.028401,9
68466,OC12CC(C1)NCC2=O,2.5189,71.09,-0.227,-0.0241,0.2029,0.149315,30.399,-439.090023,-439.082423,-439.081479,-439.122113,9
68467,OC12CC(C1)OCC2=O,1.4862,67.86,-0.2584,-0.0304,0.228,0.136303,29.592,-458.968591,-458.96109,-458.960146,-459.000622,9
68468,OC12CN(C1)CCC2=O,2.0275,70.92,-0.2265,-0.0275,0.199,0.148937,30.017,-439.081214,-439.073556,-439.072612,-439.115503,9
68469,CC12CC(C1)CCC=C2,0.3027,90.26,-0.2294,0.0236,0.253,0.20824,33.857,-351.160395,-351.15224,-351.151296,-351.192332,9
68470,CC12CC(C1)COC=N2,2.2738,79.79,-0.2396,0.0299,0.2695,0.172653,31.361,-403.150587,-403.142719,-403.141775,-403.182664,9
68471,CC12CC(C1)OCC=C2,1.2303,83.4,-0.2339,0.0149,0.2489,0.183782,32.576,-387.07747,-387.069522,-387.068577,-387.109252,9
68472,CC12CC(CCC=C1)O2,1.3866,83.03,-0.236,0.0141,0.25,0.184121,32.442,-387.09133,-387.083389,-387.082444,-387.123147,9
68473,OC12CC(C1)CCC=C2,1.3508,82.64,-0.2338,0.0184,0.2522,0.184414,32.852,-387.087989,-387.080033,-387.079089,-387.119797,9
68474,OC12CC(C1)OCC=C2,1.8955,75.94,-0.2398,0.0062,0.246,0.160144,31.419,-423.004992,-422.997344,-422.996399,-423.0365,9
68475,CC12CC(C1)CCCC2,0.1037,91.54,-0.2761,0.0788,0.3549,0.232397,35.067,-352.371566,-352.363287,-352.362343,-352.403461,9
68476,CC12CC(C1)CCCO2,1.178,84.9,-0.2356,0.08,0.3155,0.207907,33.9,-388.293127,-388.285028,-388.284084,-388.324906,9
68477,CC12CC(C1)CCOC2,1.1637,84.83,-0.2459,0.0816,0.3275,0.208305,33.541,-388.291189,-388.283122,-388.282178,-388.322978,9
68478,CC12CC(C1)COCC2,1.1597,84.87,-0.2463,0.0794,0.3257,0.208377,33.457,-388.29132,-388.283303,-388.282359,-388.323055,9
68479,CC12CC(C1)COCO2,1.8819,77.82,-0.2487,0.0792,0.3279,0.184274,32.072,-424.219549,-424.211787,-424.210843,-424.251102,9
68480,CC12CC(C1)OCCC2,1.3307,84.69,-0.2363,0.0791,0.3155,0.20809,33.782,-388.290105,-388.282042,-388.281097,-388.321848,9
68481,CC12CC(C1)OCCO2,0.497,78.06,-0.2382,0.0756,0.3139,0.1837,32.527,-424.210615,-424.202775,-424.201831,-424.242185,9
68482,CC12CC(C1)OCOC2,1.9908,77.52,-0.2492,0.0805,0.3297,0.184432,32.01,-424.216221,-424.208457,-424.207512,-424.247782,9
68483,CC12CC(CCCC1)O2,1.4731,84.36,-0.2364,0.0798,0.3161,0.208113,33.789,-388.305471,-388.297316,-388.296372,-388.337376,9
68484,CC12CC(CCOC1)O2,0.8422,77.63,-0.2375,0.0855,0.323,0.184168,32.201,-424.224271,-424.216361,-424.215417,-424.256031,9
68485,CC12CC(COCC1)O2,0.964,77.73,-0.2371,0.0833,0.3204,0.18418,32.115,-424.224264,-424.21641,-424.215466,-424.255956,9
68486,OC12CC(C1)CCCC2,1.435,84.17,-0.2497,0.0793,0.3289,0.208815,33.944,-388.300639,-388.292613,-388.291668,-388.332332,9
68487,OC12CC(C1)CCOC2,0.5375,77.45,-0.2441,0.0736,0.3177,0.184695,32.404,-424.218841,-424.211049,-424.210105,-424.250395,9
68488,OC12CC(C1)COCC2,0.336,77.55,-0.2457,0.0785,0.3242,0.184787,32.332,-424.219915,-424.212151,-424.211207,-424.251448,9
68489,OC12CC(C1)OCCC2,1.9429,77.38,-0.2404,0.0757,0.3161,0.184492,32.653,-424.218531,-424.21072,-424.209776,-424.250074,9
68490,OC12CC(C1)OCOC2,1.0347,70.24,-0.2541,0.0665,0.3206,0.16082,30.854,-460.143168,-460.135687,-460.134743,-460.174484,9
68491,OC12CN(C1)CCOC2,1.1252,74.2,-0.2076,0.0651,0.2726,0.172857,31.621,-440.246355,-440.238675,-440.237731,-440.277826,9
68492,CC12CC(C1C#C)C2=O,2.5384,79.75,-0.2397,0.0062,0.2459,0.134136,32.294,-384.628742,-384.620264,-384.61932,-384.66159,9
68493,CC12CC(C1C#N)C2=O,1.4882,74.26,-0.2597,-0.0114,0.2484,0.123847,30.206,-400.735341,-400.727226,-400.726281,-400.768011,9
68494,CC12NC(C1C#C)C2=O,1.4244,76.91,-0.246,-0.0029,0.2431,0.122509,31.634,-400.662537,-400.654119,-400.653175,-400.695392,9
68495,CC12NC(C1C#N)C2=O,2.3405,71.58,-0.2675,-0.0204,0.2471,0.112231,29.555,-416.769257,-416.761211,-416.760267,-416.801903,9
68496,CC12OC(C1C#C)C2=O,2.3884,72.74,-0.2545,-0.0161,0.2384,0.109124,31.315,-420.536396,-420.527965,-420.527021,-420.569321,9
68497,CC12OC(C1C#N)C2=O,2.1534,67.53,-0.2773,-0.0346,0.2427,0.098784,29.265,-436.641818,-436.633752,-436.632808,-436.674541,9
68498,OC12CC(C1C#C)C2=O,1.3816,72.76,-0.2396,-0.0032,0.2365,0.110409,31.179,-420.552774,-420.544509,-420.543565,-420.5855,9
68499,OC12CC(C1C#N)C2=O,2.2239,67.35,-0.2624,-0.0211,0.2413,0.100183,29.026,-436.658905,-436.651064,-436.650119,-436.69133,9
68500,CC12CC(C1C=O)C2=O,1.8062,74.2,-0.2465,-0.0417,0.2048,0.134264,31.029,-421.803148,-421.794714,-421.79377,-421.836332,9
68501,CC12CC(N1C=O)C2=O,3.326,71.91,-0.2513,-0.0166,0.2347,0.122325,30.413,-437.850485,-437.842165,-437.841221,-437.883569,9
68502,CC12NC(C1C=O)C2=O,2.0266,71.85,-0.2479,-0.0343,0.2137,0.122754,30.484,-437.840582,-437.832183,-437.831238,-437.873956,9
68503,OC12CC(C1C=O)C2=O,1.4182,67.45,-0.2508,-0.0411,0.2096,0.110688,29.824,-457.728529,-457.720395,-457.719451,-457.761399,9
68504,CC12CC(C3CC13)C2=O,2.6552,78.66,-0.2288,0.0057,0.2345,0.160362,30.671,-385.875757,-385.868193,-385.867249,-385.907392,9
68505,CC12CC(C3CN13)C2=O,3.1992,75.64,-0.2311,-0.0065,0.2246,0.148321,29.944,-401.911038,-401.903596,-401.902652,-401.942558,9
68506,CC12CC(C3NC13)C2=O,2.2498,75.03,-0.2347,0.0019,0.2366,0.148838,29.854,-401.917098,-401.909673,-401.908729,-401.948667,9
68507,CC12CC(C3OC13)C2=O,0.9653,71.17,-0.2456,-0.0075,0.2381,0.136071,29.087,-421.801425,-421.794095,-421.793151,-421.832968,9
68508,CC12CC(N3CC13)C2=O,3.3885,75.45,-0.2315,-0.0075,0.224,0.148295,29.946,-401.908806,-401.901337,-401.900393,-401.940381,9
68509,CC12NC(C3CC13)C2=O,1.7066,75.65,-0.2342,0.0058,0.24,0.148951,29.899,-401.918824,-401.911386,-401.910442,-401.950382,9
68510,CC12NC(C3NC13)C2=O,1.6994,72.28,-0.2325,0.0028,0.2353,0.137223,29.191,-417.950758,-417.943436,-417.942492,-417.982238,9
68511,CC12NC(C3OC13)C2=O,0.4329,68.36,-0.2508,-0.0069,0.2439,0.124498,28.393,-437.83453,-437.827304,-437.82636,-437.865994,9
68512,CC12OC(C3CC13)C2=O,2.3889,71.68,-0.2436,-0.0059,0.2377,0.135863,29.352,-421.800697,-421.793279,-421.792335,-421.832342,9
68513,CC12OC(C3NC13)C2=O,2.8263,68.24,-0.2454,-0.0105,0.2349,0.124194,28.611,-437.832326,-437.825029,-437.824085,-437.863887,9
68514,CC12OC(C3OC13)C2=O,1.3932,64.45,-0.2608,-0.0206,0.2402,0.111431,27.815,-457.715016,-457.707815,-457.70687,-457.746565,9
68515,OC12CC(C3CC13)C2=O,1.9804,71.27,-0.2321,-0.0037,0.2283,0.136847,29.412,-421.799756,-421.792488,-421.791544,-421.83117,9
68516,OC12CC(C3NC13)C2=O,1.605,67.69,-0.2371,-0.0069,0.2301,0.125294,28.583,-437.840833,-437.833736,-437.832792,-437.872114,9
68517,OC12CC(C3OC13)C2=O,0.877,63.87,-0.249,-0.0165,0.2324,0.112491,27.822,-457.724714,-457.717717,-457.716772,-457.755952,9
68518,OC12CC(N3CC13)C2=O,2.4812,68.12,-0.2342,-0.0171,0.2171,0.124782,28.674,-437.831779,-437.824637,-437.823693,-437.863052,9
68519,CC12CC(=O)C(O1)C=C2,2.799,72.15,-0.2279,-0.028,0.1999,0.136158,29.461,-421.846879,-421.839572,-421.838627,-421.878272,9
68520,CC12CC(C=C1)C(=N)O2,3.162,77.27,-0.2489,-0.0117,0.2372,0.149361,29.821,-401.970872,-401.963628,-401.962684,-402.00207,9
68521,CC12CC(C=C1)C(=O)C2,2.894,79.46,-0.223,-0.0179,0.2051,0.160516,30.737,-385.925921,-385.918452,-385.917508,-385.957359,9
68522,CC12CC(C=C1)C(=O)N2,3.727,75.61,-0.2296,-0.0133,0.2163,0.149671,30.073,-401.988546,-401.98128,-401.980336,-402.019697,9
68523,CC12CC(C=C1)C(=O)O2,4.3391,71.86,-0.2463,-0.0218,0.2245,0.13716,28.879,-421.871935,-421.864835,-421.863891,-421.903065,9
68524,CC12OC(C=C1)C(=N)O2,2.7829,69.61,-0.2611,-0.0236,0.2375,0.124905,28.548,-437.8937,-437.886632,-437.885687,-437.924822,9
68525,CC12OC(C=C1)C(=O)O2,3.7762,64.27,-0.2582,-0.0352,0.2231,0.112645,27.635,-457.793238,-457.786304,-457.78536,-457.824303,9
68526,OC12CC(C=C1)C(=O)C2,2.2742,71.95,-0.2296,-0.0226,0.207,0.136823,29.645,-421.849689,-421.842452,-421.841508,-421.880951,9
68527,CC12CC(C=C1)C1CC21,0.1793,85.21,-0.2355,0.0199,0.2554,0.185085,31.074,-349.942666,-349.935547,-349.934603,-349.973404,9
68528,CC12CC(C=C1)C1NC21,1.5005,81.77,-0.228,0.0267,0.2547,0.173389,30.422,-365.981276,-365.97422,-365.973275,-366.012015,9
68529,CC12CC(C=C1)C1OC21,1.6697,77.56,-0.2365,0.0175,0.254,0.16073,29.636,-385.865653,-385.858702,-385.857758,-385.896341,9
68530,CC12CC(C=C1)N1CC21,1.4392,82.15,-0.2252,0.0077,0.2328,0.17335,30.208,-365.982464,-365.975464,-365.97452,-366.013144,9
68531,CC12NC(C=C1)C1OC21,1.3172,73.68,-0.2232,0.0134,0.2366,0.149184,29.059,-401.901862,-401.895006,-401.894061,-401.932491,9
68532,CC12OC(C=C1)C1CC21,1.4249,77.45,-0.2324,0.0103,0.2427,0.160774,29.816,-385.864766,-385.857822,-385.856878,-385.895432,9
68533,CC12OC(C=C1)C1NC21,1.5859,74.08,-0.2322,0.0161,0.2483,0.149006,29.19,-401.902538,-401.895656,-401.894711,-401.933191,9
68534,CC12OC(C=C1)C1OC21,0.3012,69.87,-0.2372,0.0056,0.2428,0.136247,28.462,-421.785202,-421.778406,-421.777462,-421.815826,9
68535,OC12CC(C=C1)C1CC21,1.275,77.72,-0.2406,0.0123,0.2529,0.16156,29.849,-385.867458,-385.860661,-385.859717,-385.897902,9
68536,OC12CC(C=C1)C1NC21,1.3098,74.26,-0.2321,0.0186,0.2508,0.149882,29.195,-401.90619,-401.899459,-401.898515,-401.936625,9
68537,OC12CC(C=C1)C1OC21,2.3492,70.11,-0.2422,0.0099,0.2521,0.137099,28.454,-421.790111,-421.78347,-421.782526,-421.82051,9
68538,OC12CC(C=C1)N1CC21,2.0893,74.78,-0.2279,0.0,0.2278,0.149786,29.004,-401.906495,-401.899818,-401.898874,-401.936867,9
68539,CC1(C)C2CC1(O)C=C2,1.1145,82.29,-0.225,0.0113,0.2363,0.18143,35.613,-387.057056,-387.048257,-387.047313,-387.089504,9
68540,CC12CC(C=C1)C2(C)O,1.34,82.79,-0.2197,0.016,0.2357,0.181465,35.578,-387.06456,-387.055836,-387.054892,-387.096777,9
68541,CC1(O)C2CC1(O)C=C2,1.6597,75.11,-0.2236,0.0159,0.2395,0.157702,34.47,-422.988083,-422.979541,-422.978596,-423.020247,9
68542,CC12NC(C=C1)C2(C)O,2.5984,78.95,-0.2188,0.011,0.2297,0.170023,34.907,-403.101722,-403.093063,-403.092119,-403.133958,9
68543,CC12OC(C=C1)C2(C)O,3.234,75.48,-0.2306,0.0032,0.2338,0.156549,34.555,-422.983703,-422.974793,-422.973849,-423.0169,9
68544,CC12CC(C=C1)C2(C)C,0.2011,89.58,-0.2197,0.0165,0.2361,0.205022,36.747,-351.13085,-351.121834,-351.120889,-351.163435,9
68545,CC12OC(C=C1)C2(C)C,1.6872,81.9,-0.2292,0.0022,0.2314,0.180663,35.475,-387.056122,-387.04733,-387.046385,-387.088494,9
68546,CC12CC(C=C1)C21CC1,0.1639,86.85,-0.2194,0.0164,0.2358,0.182847,33.014,-349.908625,-349.9007,-349.899756,-349.940284,9
68547,CC12CC(C=C1)C21CO1,1.4867,79.69,-0.2324,0.0119,0.2443,0.158977,31.36,-385.837398,-385.82966,-385.828716,-385.869054,9
68548,CC12NC(C=C1)C21CN1,1.9851,79.55,-0.2234,0.0084,0.2318,0.16021,31.399,-381.987029,-381.979325,-381.978381,-382.018625,9
68549,CC12NC(C=C1)C21CO1,1.9073,76.0,-0.2297,0.006,0.2357,0.147609,30.615,-401.87232,-401.864712,-401.863767,-401.903894,9
68550,CC12OC(C=C1)C21CC1,1.6914,79.1,-0.2268,0.0027,0.2295,0.158342,31.849,-385.826678,-385.81887,-385.817926,-385.858359,9
68551,CC12OC(C=C1)C21CN1,2.5744,75.81,-0.2319,0.0003,0.2322,0.147157,30.893,-401.86981,-401.862155,-401.861211,-401.901421,9
68552,CC12OC(C=C1)C21CO1,2.8704,72.18,-0.2417,-0.0027,0.239,0.134569,30.074,-421.754273,-421.74671,-421.745766,-421.785885,9
68553,OC12CC(C=C1)C21CC1,1.1911,79.69,-0.2247,0.0115,0.2362,0.159194,31.891,-385.83452,-385.826814,-385.82587,-385.866027,9
68554,OC12CC(C=C1)C21CN1,2.1121,76.15,-0.2322,0.0093,0.2415,0.14813,30.911,-401.87862,-401.871068,-401.870124,-401.910041,9
68555,OC12CC(C=C1)C21CO1,2.5063,72.59,-0.2378,0.0063,0.2441,0.135321,30.209,-421.760283,-421.752816,-421.751872,-421.791678,9
68556,CC12CC(C=C1)C2C#C,0.6663,85.71,-0.2279,0.0078,0.2357,0.158577,32.968,-348.691957,-348.683806,-348.682862,-348.724095,9
68557,CC12CC(C=C1)C2C#N,4.145,80.26,-0.2451,-0.0088,0.2363,0.148424,30.815,-364.800929,-364.793163,-364.792219,-364.832863,9
68558,CC12NC(C=C1)C2C#N,3.0059,76.58,-0.2503,-0.0145,0.2358,0.136782,30.176,-380.834684,-380.827002,-380.826058,-380.866601,9
68559,CC12OC(C=C1)C2C#C,1.2914,77.69,-0.2388,-0.0063,0.2325,0.13416,31.693,-384.611442,-384.603461,-384.602517,-384.643533,9
68560,CC12OC(C=C1)C2C#N,2.3983,72.48,-0.257,-0.0239,0.233,0.123861,29.628,-400.718906,-400.711286,-400.710342,-400.750807,9
68561,OC12CC(C=C1)C2C#C,1.7473,78.29,-0.2338,0.002,0.2358,0.134851,31.881,-384.616448,-384.608517,-384.607573,-384.648416,9
68562,OC12CC(C=C1)C2C#N,3.1088,73.03,-0.2515,-0.0153,0.2362,0.124896,29.576,-400.72669,-400.719268,-400.718323,-400.758294,9
68563,CC12CC(C=C1)C2C=O,2.9594,80.45,-0.2232,-0.0241,0.1991,0.158768,31.774,-385.867671,-385.859521,-385.858577,-385.900497,9
68564,CC12CC(C=C1)N2C=O,4.3123,77.87,-0.2313,-0.0091,0.2222,0.147466,30.766,-401.925255,-401.917393,-401.916449,-401.957488,9
68565,CC12OC(C=C1)C2C=O,1.1482,71.75,-0.2409,-0.0306,0.2104,0.134016,30.516,-421.786095,-421.778117,-421.777173,-421.818598,9
68566,OC12CC(C=C1)C2C=O,2.7935,72.38,-0.2289,-0.0205,0.2084,0.134824,30.588,-421.792708,-421.784843,-421.783899,-421.824969,9
68567,CC12CC(C=C1)C=CC2,0.1556,86.63,-0.223,0.0124,0.2354,0.185083,31.687,-349.977918,-349.970496,-349.969552,-350.008949,9
68568,CC12CC(C=C1)N=CO2,2.1434,74.91,-0.2416,-0.0024,0.2392,0.150126,28.965,-401.969019,-401.96207,-401.961125,-401.999744,9
68569,CC12CC=CC(O1)C=C2,1.4628,79.36,-0.231,0.0032,0.2342,0.160531,30.498,-385.901181,-385.893908,-385.892964,-385.932166,9
68570,OC12CC(C=C1)C=CC2,1.4463,79.17,-0.2286,0.0082,0.2368,0.161467,30.553,-385.903975,-385.896801,-385.895857,-385.934813,9
68571,CC12CC(C=CC1)C2=O,2.753,80.04,-0.2221,-0.0052,0.217,0.160108,31.239,-385.912289,-385.904449,-385.903505,-385.944143,9
68572,CC12CC(N=CN1)C2=O,4.3138,72.94,-0.2144,-0.0183,0.1961,0.136958,30.086,-418.014329,-418.00664,-418.005696,-418.046069,9
68573,CC12CC(N=CO1)C2=O,2.9012,68.78,-0.23,-0.0326,0.1974,0.1246,28.776,-437.892288,-437.884824,-437.88388,-437.923942,9
68574,CC12CC=CC(N1)C2=O,3.1412,76.48,-0.229,-0.0148,0.2142,0.148605,30.566,-401.95187,-401.944148,-401.943204,-401.983648,9
68575,CC12CC=CC(O1)C2=O,2.1164,73.01,-0.2358,-0.0195,0.2163,0.135627,29.982,-421.832712,-421.82501,-421.824066,-421.864587,9
68576,OC12CC(C=CC1)C2=O,2.1429,72.89,-0.2296,-0.0153,0.2144,0.136508,30.031,-421.838825,-421.831243,-421.830299,-421.870525,9
68577,CC12CC(CC#C)(C1)C2,0.713,89.17,-0.2568,0.0566,0.3134,0.181288,35.289,-349.884587,-349.875573,-349.874629,-349.918167,9
68578,CC12CC(CC#C)(C1)O2,1.4654,81.69,-0.2342,0.0482,0.2823,0.15645,34.438,-385.802276,-385.793292,-385.792347,-385.836043,9
68579,CC12CC(CC#N)(C1)C2,4.0332,84.22,-0.3016,0.0363,0.3379,0.171119,33.153,-365.993566,-365.984925,-365.983981,-366.027023,9
68580,CC12CC(CC#N)(C1)O2,4.93,77.06,-0.2471,0.0308,0.2779,0.146236,32.332,-401.909103,-401.900521,-401.899577,-401.94255,9
68581,OC12CC(CC#C)(C1)C2,1.5196,81.31,-0.2574,0.0527,0.3101,0.157863,34.044,-385.810812,-385.802125,-385.801181,-385.844068,9
68582,OC12CC(CC#N)(C1)C2,4.3588,76.42,-0.2711,0.0322,0.3033,0.147663,31.917,-401.919257,-401.910944,-401.91,-401.952379,9
68583,CC1(C)C2CC1(O)CC2,1.2111,84.44,-0.2488,0.0753,0.3241,0.206187,36.559,-388.287301,-388.278278,-388.277334,-388.32003,9
68584,CC1(C)C2CC1(O)CO2,1.2924,77.37,-0.2386,0.0602,0.2988,0.181811,35.215,-424.203588,-424.194719,-424.193775,-424.236266,9
68585,CC12CCC(O1)C2(C)C,1.572,84.43,-0.2393,0.0805,0.3198,0.205315,36.489,-388.290316,-388.281278,-388.280334,-388.322942,9
68586,CC12CC(CC1)C2(C)O,1.2547,84.66,-0.2507,0.0699,0.3205,0.205975,36.626,-388.292242,-388.283288,-388.282344,-388.324685,9
68587,CC1(O)C2CC1(C)OC2,2.8185,78.09,-0.2271,0.0674,0.2944,0.181527,35.321,-424.212914,-424.204086,-424.203142,-424.245376,9
68588,CC1(O)C2CC1(O)CC2,1.0627,77.36,-0.2471,0.0716,0.3186,0.182527,35.431,-424.222056,-424.213326,-424.212382,-424.25435,9
68589,CC1(O)C2CC1(O)CO2,2.2834,70.09,-0.2419,0.055,0.2969,0.158799,33.48,-460.137132,-460.128834,-460.12789,-460.169173,9
68590,CC12CCC(O1)C2(C)O,1.7551,77.63,-0.2409,0.0697,0.3106,0.181589,35.414,-424.223317,-424.21446,-424.213516,-424.255777,9
68591,CC12CC(CC1)C2(C)C,0.0857,91.69,-0.2685,0.0787,0.3472,0.229817,37.654,-352.360549,-352.351359,-352.350415,-352.393301,9
68592,CC12CC(CO1)C2(C)C,1.4359,84.8,-0.2317,0.082,0.3137,0.205599,36.261,-388.282916,-388.27397,-388.273026,-388.315448,9
68593,CC12CC(OC1)C2(C)C,1.6997,84.53,-0.2333,0.0768,0.3101,0.205614,36.252,-388.279231,-388.270233,-388.269289,-388.311873,9
68594,CC12CC(OC1)C2(C)O,1.0722,77.56,-0.2272,0.065,0.2922,0.181842,35.178,-424.209551,-424.200799,-424.199854,-424.241913,9
68595,CC12CC(CC1)C21CC1,0.1086,89.25,-0.2627,0.0874,0.3501,0.207364,34.046,-351.140627,-351.132424,-351.131479,-351.17259,9
68596,CC12CC(CC1)C21CO1,1.6826,81.71,-0.2471,0.0894,0.3365,0.183458,32.447,-387.064785,-387.056786,-387.055841,-387.096696,9
68597,CC12CC(CO1)C21CC1,1.4556,82.5,-0.2308,0.09,0.3208,0.1831,32.666,-387.0596,-387.051602,-387.050658,-387.091475,9
68598,CC12CC(CO1)C21CN1,0.5133,78.68,-0.2296,0.0692,0.2987,0.171942,31.754,-403.099498,-403.091652,-403.090708,-403.131277,9
68599,CC12CC(CO1)C21CO1,0.8877,75.02,-0.2318,0.0844,0.3162,0.159108,31.09,-422.981774,-422.97398,-422.973036,-423.013591,9
68600,CC12CC(OC1)C21CC1,1.7375,82.24,-0.2323,0.0807,0.313,0.183199,32.613,-387.056009,-387.048007,-387.047062,-387.087906,9
68601,CC12CC(OC1)C21CN1,2.4213,78.47,-0.2283,0.0636,0.2918,0.172029,31.698,-403.095784,-403.087929,-403.086985,-403.127591,9
68602,CC12CC(OC1)C21CO1,1.2721,74.74,-0.2339,0.0776,0.3114,0.159171,31.059,-422.978083,-422.970261,-422.969317,-423.009958,9
68603,CC12CCC(O1)C21CC1,1.5643,81.86,-0.2379,0.087,0.3249,0.183021,32.841,-387.063029,-387.054946,-387.054002,-387.09502,9
68604,CC12CCC(O1)C21CN1,1.593,78.2,-0.2467,0.0666,0.3133,0.171863,31.915,-403.105578,-403.097633,-403.096689,-403.137507,9
68605,CC12CCC(O1)C21CO1,0.4547,74.59,-0.2534,0.084,0.3374,0.159209,31.144,-422.989577,-422.98173,-422.980786,-423.021475,9
68606,OC12CC(CC1)C21CC1,1.3087,82.15,-0.2483,0.0755,0.3238,0.183856,32.879,-387.066993,-387.059017,-387.058073,-387.098799,9
68607,OC12CC(CC1)C21CN1,2.4627,78.26,-0.2333,0.0666,0.2999,0.172779,31.946,-403.108586,-403.100739,-403.099795,-403.140343,9
68608,OC12CC(CC1)C21CO1,2.8689,74.63,-0.2473,0.0706,0.3179,0.159821,31.304,-422.987867,-422.980115,-422.979171,-423.019567,9
68609,OC12CC(OC1)C21CC1,1.3075,75.21,-0.2373,0.0593,0.2966,0.159621,31.443,-422.980051,-422.972292,-422.971348,-423.011758,9
68610,OC12CC(OC1)C21CN1,2.3683,71.39,-0.2319,0.0508,0.2827,0.148492,30.521,-439.020306,-439.012681,-439.011737,-439.051945,9
68611,OC12CC(OC1)C21CO1,0.7289,67.49,-0.2387,0.0612,0.2999,0.135911,29.638,-458.902915,-458.895504,-458.89456,-458.934397,9
68612,CC12CC(CC1)C2C#C,0.6226,88.17,-0.2512,0.0462,0.2974,0.183246,33.96,-349.925299,-349.91694,-349.915996,-349.957603,9
68613,CC12CC(CC1)C2C#N,4.0674,82.61,-0.2964,0.0261,0.3225,0.173082,31.826,-366.033996,-366.026004,-366.02506,-366.066138,9
68614,CC12CC(CO1)C2C#C,1.4993,81.46,-0.2354,0.0411,0.2765,0.158861,32.613,-385.84404,-385.835884,-385.834939,-385.876255,9
68615,CC12CC(CO1)C2C#N,4.5618,76.01,-0.2568,0.02,0.2768,0.148618,30.52,-401.95183,-401.944034,-401.94309,-401.983879,9
68616,CC12CC(OC1)C2C#C,1.8444,81.21,-0.237,0.0403,0.2774,0.158954,32.561,-385.84036,-385.832196,-385.831252,-385.872604,9
68617,CC12CC(OC1)C2C#N,4.7361,75.74,-0.2586,0.0192,0.2777,0.148733,30.462,-401.948023,-401.940223,-401.939278,-401.980094,9
68618,CC12CCC(N1)C2C#N,5.2919,79.74,-0.2546,0.0333,0.2878,0.161496,31.193,-382.072872,-382.064973,-382.064029,-382.104954,9
68619,CC12CCC(O1)C2C#C,1.6402,81.28,-0.248,0.0465,0.2945,0.158674,32.823,-385.84627,-385.838023,-385.837078,-385.878565,9
68620,CC12CCC(O1)C2C#N,4.6138,75.82,-0.2676,0.0261,0.2937,0.148445,30.709,-401.95418,-401.946299,-401.945355,-401.986303,9
68621,CC12CN(CC1)C2C#N,4.1894,78.84,-0.2468,0.0079,0.2547,0.161346,31.026,-382.057171,-382.049306,-382.048362,-382.08922,9
68622,NC12CC(OC1)C2C#N,5.7518,72.34,-0.2536,0.0224,0.276,0.137792,30.145,-417.991577,-417.983904,-417.98296,-418.023484,9
68623,NC12CN(CC1)C2C#N,5.194,75.46,-0.2444,0.0111,0.2555,0.150499,30.681,-398.102171,-398.094459,-398.093515,-398.134024,9
68624,OC12CC(CC1)C2C#C,1.6924,80.75,-0.2498,0.047,0.2968,0.159442,32.942,-385.850542,-385.842291,-385.841347,-385.882921,9
68625,OC12CC(CC1)C2C#N,3.1374,75.44,-0.2712,0.0229,0.2942,0.149607,30.575,-401.960399,-401.952741,-401.951796,-401.992239,9
68626,OC12CC(OC1)C2C#C,1.6992,73.9,-0.2416,0.0404,0.282,0.135225,31.451,-421.762876,-421.754948,-421.754004,-421.79492,9
68627,OC12CC(OC1)C2C#N,5.0285,68.55,-0.2642,0.0189,0.2831,0.124934,29.38,-437.870158,-437.862563,-437.861618,-437.902083,9
68628,OC12CN(CC1)C2C#C,2.0529,77.18,-0.2277,0.0253,0.2531,0.14818,31.842,-401.876573,-401.868678,-401.867734,-401.908482,9
68629,OC12CN(CC1)C2C#N,3.3822,71.81,-0.2496,0.0045,0.2541,0.137894,29.757,-417.982943,-417.975411,-417.974467,-418.014682,9
68630,CC12CC(CC1)C2C=O,2.3814,82.22,-0.2445,-0.0235,0.221,0.183092,32.749,-387.099611,-387.091228,-387.090284,-387.13253,9
68631,CC12CC(CC1)N2C=O,3.9816,79.75,-0.2369,0.0171,0.254,0.172154,31.81,-403.163572,-403.155451,-403.154507,-403.196,9
68632,CC12CC(CO1)C2C=O,2.8584,76.03,-0.2387,-0.0297,0.209,0.159007,31.442,-423.018577,-423.010423,-423.009478,-423.051415,9
68633,CC12CC(OC1)C2C=O,2.9187,75.7,-0.2392,-0.0303,0.2089,0.15911,31.384,-423.015182,-423.007018,-423.006074,-423.048045,9
68634,CC12CCC(O1)C2C=O,2.7485,75.89,-0.239,-0.0243,0.2147,0.15885,31.631,-423.024472,-423.016262,-423.015318,-423.057214,9
68635,CC12CN(CC1)C2C=O,3.4292,78.81,-0.2322,-0.0316,0.2006,0.171726,31.788,-403.124288,-403.116151,-403.115206,-403.156796,9
68636,OC12CC(CC1)C2C=O,2.582,75.03,-0.2432,-0.0246,0.2186,0.159475,31.67,-423.025436,-423.017216,-423.016271,-423.058399,9
68637,OC12CC(OC1)C2C=O,3.8715,68.61,-0.2427,-0.0302,0.2125,0.13538,30.274,-458.937475,-458.929555,-458.928611,-458.970141,9
68638,OC12CN(CC1)C2C=O,3.3222,71.51,-0.2368,-0.0324,0.2044,0.147845,30.794,-439.05006,-439.041945,-439.041001,-439.082939,9
68639,CC12CC(CC1=O)C=C2,2.708,79.12,-0.222,-0.0179,0.204,0.160669,30.695,-385.927054,-385.919505,-385.918561,-385.958628,9
68640,CC12CC(NC1=O)C=C2,3.416,75.08,-0.2296,-0.0142,0.2154,0.149783,30.037,-401.987807,-401.980454,-401.97951,-402.01911,9
68641,CC12CC(OC1=N)C=C2,2.7858,76.49,-0.2504,-0.0133,0.2371,0.149572,29.722,-401.967832,-401.960582,-401.959638,-401.999039,9
68642,CC12CC(OC1=O)C=C2,4.1487,71.21,-0.2467,-0.0237,0.223,0.137403,28.775,-421.868876,-421.86174,-421.860796,-421.900074,9
68643,CC12OC(CC1=O)C=C2,2.3973,71.88,-0.2264,-0.0279,0.1985,0.136307,29.408,-421.847725,-421.840352,-421.839408,-421.879234,9
68644,CC12OC(OC1=N)C=C2,2.2721,68.91,-0.2622,-0.0249,0.2373,0.125053,28.474,-437.891393,-437.884288,-437.883343,-437.922588,9
68645,CC12OC(OC1=O)C=C2,3.5272,63.72,-0.2583,-0.0367,0.2216,0.112848,27.545,-457.79069,-457.783704,-457.78276,-457.821856,9
68646,NC12CC(OC1=O)C=C2,3.0969,67.48,-0.2379,-0.0243,0.2135,0.126411,28.396,-437.912815,-437.905684,-437.90474,-437.944187,9
68647,OC12CC(CC1=O)C=C2,2.719,71.75,-0.2351,-0.0277,0.2073,0.137423,29.048,-421.854109,-421.847126,-421.846182,-421.885063,9
68648,OC12CC(NC1=O)C=C2,3.5675,67.74,-0.2415,-0.0182,0.2233,0.126533,28.452,-437.915248,-437.908438,-437.907493,-437.945956,9
68649,OC12CC(OC1=N)C=C2,2.4066,69.22,-0.2569,-0.0178,0.2391,0.12631,28.145,-437.895817,-437.889092,-437.888147,-437.926478,9
68650,OC12CC(OC1=O)C=C2,3.2557,64.01,-0.2576,-0.0292,0.2285,0.114094,27.215,-457.79518,-457.788561,-457.787616,-457.825816,9
68651,CC12CC(C1)(C2)NC=O,3.4575,81.28,-0.2478,0.028,0.2758,0.170811,33.459,-403.136383,-403.127542,-403.126598,-403.17049,9
68652,CC12CC(C1)(C2)OC=N,3.7357,83.09,-0.2566,0.0224,0.279,0.170335,33.271,-403.106635,-403.097774,-403.09683,-403.141015,9
68653,CC12CC(C1)(C2)OC=O,4.4588,77.88,-0.2745,0.0042,0.2787,0.158039,32.304,-423.009329,-423.000586,-422.999642,-423.044859,9
68654,CC12CC(CC=O)(C1)C2,2.8489,84.68,-0.2463,-0.0201,0.2262,0.181174,34.093,-387.061923,-387.052863,-387.051919,-387.096476,9
68655,CC12CC(CC=O)(C1)O2,3.2462,77.25,-0.2392,-0.0236,0.2157,0.156313,33.33,-422.980209,-422.971198,-422.970254,-423.014672,9
68656,OC12CC(C1)(C2)NC=O,4.0449,73.48,-0.2493,0.0242,0.2736,0.147351,32.241,-439.060866,-439.052369,-439.051424,-439.094524,9
68657,OC12CC(C1)(C2)OC=N,2.9367,75.2,-0.2577,0.0181,0.2758,0.146857,32.04,-439.02968,-439.021176,-439.020232,-439.063599,9
68658,OC12CC(C1)(C2)OC=O,3.819,70.15,-0.2736,-0.0007,0.2729,0.134554,31.077,-458.93215,-458.923778,-458.922834,-458.966361,9
68659,OC12CC(CC=O)(C1)C2,2.4101,76.86,-0.249,-0.0234,0.2256,0.157675,32.898,-422.988231,-422.979473,-422.978529,-423.022497,9
68660,CC12CC(CC=C1)C2=O,2.7658,80.36,-0.2212,-0.005,0.2162,0.160091,31.262,-385.912291,-385.904428,-385.903483,-385.944186,9
68661,CC12CC(NC=N1)C2=O,4.0784,73.22,-0.2143,-0.0179,0.1965,0.136928,30.137,-418.014257,-418.006574,-418.00563,-418.045982,9
68662,CC12CC(OC=N1)C2=O,2.6046,68.87,-0.2303,-0.0329,0.1975,0.124614,28.777,-437.890481,-437.88303,-437.882086,-437.922115,9
68663,CC12NC(CC=C1)C2=O,1.6709,77.31,-0.2264,-0.0061,0.2203,0.148682,30.583,-401.950027,-401.942263,-401.941319,-401.981906,9
68664,CC12OC(CC=C1)C2=O,2.1053,73.34,-0.2354,-0.0197,0.2157,0.135653,29.982,-421.832801,-421.825099,-421.824154,-421.864665,9
68665,OC12CC(CC=C1)C2=O,2.295,72.87,-0.2277,-0.0149,0.2129,0.136395,30.087,-421.837673,-421.830065,-421.829121,-421.869401,9
68666,CC12CC(CC=C1)C=C2,0.2126,87.03,-0.222,0.0095,0.2315,0.185053,31.733,-349.977874,-349.970418,-349.969474,-350.008951,9
68667,CC12CC(OC=N1)C=C2,1.8237,75.0,-0.2409,-0.0047,0.2361,0.150154,28.943,-401.967088,-401.960149,-401.959205,-401.997809,9
68668,CC12OC(CC=C1)C=C2,1.4147,79.75,-0.2298,0.0004,0.2302,0.160515,30.547,-385.901225,-385.893914,-385.89297,-385.932263,9
68669,OC12CC(CC=C1)C=C2,1.5213,79.29,-0.2286,0.0052,0.2338,0.161247,30.707,-385.902321,-385.895065,-385.894121,-385.933262,9
68670,CC12CC(CCC1)C2=O,2.8997,81.67,-0.2267,-0.0057,0.221,0.18426,32.683,-387.118771,-387.110528,-387.109584,-387.151096,9
68671,CC12CC(CCO1)C2=O,3.1045,75.22,-0.2214,-0.0169,0.2045,0.159698,31.488,-423.032981,-423.024901,-423.023957,-423.065225,9
68672,CC12CC(COC1)C2=O,1.9923,75.12,-0.2356,-0.0132,0.2224,0.160096,31.106,-423.036205,-423.02818,-423.027236,-423.068441,9
68673,CC12CC(OCC1)C2=O,3.2718,74.9,-0.2222,-0.0188,0.2033,0.15983,31.41,-423.029169,-423.021086,-423.020142,-423.061424,9
68674,CC12CC(OCO1)C2=O,3.1962,68.11,-0.2271,-0.0299,0.1972,0.135527,30.066,-458.948189,-458.940353,-458.939409,-458.980255,9
68675,CC12CCCC(N1)C2=O,3.1859,78.17,-0.236,-0.0127,0.2233,0.17256,32.073,-403.160642,-403.152515,-403.151571,-403.192855,9
68676,CC12CCCC(O1)C2=O,2.1208,74.78,-0.2436,-0.0172,0.2264,0.159668,31.47,-423.044955,-423.036868,-423.035924,-423.077225,9
68677,CC12COCC(N1)C2=O,2.8003,71.65,-0.241,-0.0187,0.2223,0.148323,30.532,-439.074577,-439.066656,-439.065711,-439.106707,9
68678,CC12COCC(O1)C2=O,1.6446,68.16,-0.2536,-0.0224,0.2313,0.135487,29.935,-458.958064,-458.950194,-458.94925,-458.990231,9
68679,OC12CC(CCC1)C2=O,2.4141,74.45,-0.2368,-0.0161,0.2208,0.160667,31.487,-423.045444,-423.037476,-423.036531,-423.077554,9
68680,OC12CC(COC1)C2=O,1.5025,67.93,-0.2463,-0.0242,0.2221,0.136588,29.836,-458.961614,-458.95395,-458.953005,-458.993466,9
68681,OC12CC(OCC1)C2=O,2.0922,67.7,-0.2311,-0.029,0.2021,0.136233,30.186,-458.955458,-458.947672,-458.946728,-458.987461,9
68682,CC12CC(CCC1)C=C2,0.1962,88.92,-0.2313,0.0224,0.2538,0.209239,33.06,-351.187569,-351.179828,-351.178884,-351.218908,9
68683,CC12CC(CCO1)C=C2,1.2944,82.0,-0.2386,0.009,0.2477,0.185066,31.672,-387.10813,-387.100625,-387.099681,-387.139312,9
68684,CC12CC(COC1)C=C2,1.1561,82.08,-0.2296,0.0186,0.2482,0.185106,31.492,-387.103326,-387.095797,-387.094853,-387.134565,9
68685,CC12CC(OCC1)C=C2,1.4356,81.77,-0.2401,0.0069,0.247,0.18524,31.562,-387.104788,-387.097309,-387.096365,-387.135953,9
68686,CC12CC(OCO1)C=C2,1.7445,74.51,-0.253,-0.0072,0.2458,0.161262,30.05,-423.03041,-423.023204,-423.02226,-423.061392,9
68687,CC12CCCC(O1)C=C2,1.4315,81.82,-0.233,0.0143,0.2473,0.184817,31.84,-387.114686,-387.107113,-387.106169,-387.145949,9
68688,CC12CCOC(O1)C=C2,2.23,74.3,-0.2504,0.0011,0.2515,0.161064,30.167,-423.036973,-423.029706,-423.028762,-423.068033,9
68689,CC12COCC(O1)C=C2,0.8029,75.0,-0.2284,0.0097,0.2381,0.160637,30.302,-423.028248,-423.020867,-423.019923,-423.059444,9
68690,CC12OC(CCO1)C=C2,1.9435,74.57,-0.2487,0.0028,0.2515,0.16085,30.271,-423.039541,-423.032256,-423.031311,-423.070612,9
68691,OC12CC(CCC1)C=C2,1.5604,81.41,-0.2378,0.0187,0.2565,0.185627,31.941,-387.113923,-387.106418,-387.105474,-387.145087,9
68692,OC12CC(COC1)C=C2,0.5699,74.6,-0.235,0.0134,0.2484,0.161475,30.364,-423.028194,-423.020924,-423.01998,-423.059216,9
68693,OC12CC(OCC1)C=C2,1.8318,74.4,-0.2449,0.003,0.2479,0.161592,30.44,-423.030538,-423.0233,-423.022356,-423.061516,9
68694,CC12CC(=O)C1(N2)C#C,2.7307,78.56,-0.2463,-0.027,0.2193,0.122086,32.261,-400.696872,-400.688317,-400.687373,-400.729923,9
68695,CC12CC(=O)C1(N2)C#N,5.5801,72.71,-0.2685,-0.0469,0.2216,0.111783,30.168,-416.800413,-416.792217,-416.791273,-416.833292,9
68696,CC12CC(=O)C1(O2)C#C,3.2663,74.71,-0.2456,-0.0348,0.2109,0.108853,31.863,-420.574509,-420.565946,-420.565001,-420.607635,9
68697,CC12CC(=O)C1(O2)C#N,5.1469,68.99,-0.2705,-0.0558,0.2147,0.098517,29.784,-436.67576,-436.667562,-436.666618,-436.708696,9
68698,CC12CC1(C#C)C(=N)O2,3.0523,78.71,-0.2467,0.011,0.2578,0.122073,32.333,-400.69493,-400.686435,-400.68549,-400.727802,9
68699,CC12CC1(C#C)C(=O)C2,3.6148,82.14,-0.241,-0.0132,0.2278,0.133496,33.186,-384.658115,-384.649378,-384.648434,-384.691298,9
68700,CC12CC1(C#C)C(=O)N2,4.0623,77.99,-0.2418,0.0031,0.2449,0.122516,32.38,-400.716868,-400.708366,-400.707422,-400.749711,9
68701,CC12CC1(C#C)C(=O)O2,4.3218,73.48,-0.2559,-0.0057,0.2501,0.110084,31.279,-420.598605,-420.590259,-420.589315,-420.631434,9
68702,CC12CC1(C#N)C(=N)O2,4.9197,73.2,-0.2833,-0.0092,0.2742,0.111851,30.16,-416.799504,-416.791397,-416.790452,-416.832179,9
68703,CC12CC1(C#N)C(=O)C2,5.7237,76.18,-0.265,-0.0327,0.2323,0.12333,30.984,-400.763295,-400.754951,-400.754006,-400.796282,9
68704,CC12CC1(C#N)C(=O)O2,5.0134,68.05,-0.2942,-0.0265,0.2677,0.099844,29.119,-436.701926,-436.693969,-436.693025,-436.734549,9
68705,OC12CC1(C#C)C(=O)C2,4.0344,75.94,-0.2331,-0.0156,0.2175,0.109669,32.145,-420.578155,-420.569649,-420.568705,-420.611158,9
68706,OC12CC1(C#N)C(=O)C2,5.3256,69.98,-0.2649,-0.0363,0.2286,0.099846,29.624,-436.684419,-436.67647,-436.675526,-436.717053,9
68707,CC12CC1(C#C)C1CC21,0.953,86.96,-0.2296,0.0411,0.2707,0.158246,33.408,-348.685564,-348.677174,-348.67623,-348.718025,9
68708,CC12CC1(C#C)C1CN21,0.8589,83.52,-0.2258,0.0338,0.2596,0.146441,32.618,-364.722113,-364.713849,-364.712905,-364.754491,9
68709,CC12CC1(C#C)C1NC21,1.9497,83.77,-0.229,0.04,0.269,0.146742,32.642,-364.721394,-364.713123,-364.712178,-364.753796,9
68710,CC12CC1(C#C)C1OC21,2.0739,79.3,-0.239,0.0333,0.2723,0.133901,31.969,-384.602978,-384.594775,-384.59383,-384.635387,9
68711,CC12CC1(C#C)N1CC21,1.9967,83.44,-0.226,0.0273,0.2532,0.146388,32.572,-364.71957,-364.711291,-364.710347,-364.751981,9
68712,CC12CC1(C#N)C1CC21,4.4869,81.05,-0.2675,0.0207,0.2883,0.148189,31.141,-364.793642,-364.785659,-364.784714,-364.825905,9
68713,CC12CC1(C#N)C1CN21,2.9737,77.78,-0.2542,0.0122,0.2665,0.136367,30.353,-380.82931,-380.821457,-380.820513,-380.861477,9
68714,CC12CC1(C#N)C1NC21,5.4309,77.84,-0.2505,0.0194,0.2699,0.136655,30.387,-380.829087,-380.82122,-380.820276,-380.861289,9
68715,CC12CC1(C#N)C1OC21,4.9425,73.51,-0.2753,0.0119,0.2872,0.123816,29.706,-400.709607,-400.701813,-400.700869,-400.741807,9
68716,CC12CC1(C#N)N1CC21,4.5741,77.6,-0.2526,0.0057,0.2583,0.136191,30.404,-380.825347,-380.817452,-380.816508,-380.857569,9
68717,CC12NC1(C#C)C1CC21,1.9529,82.98,-0.2398,0.034,0.2737,0.146845,32.533,-364.725565,-364.717331,-364.716387,-364.75794,9
68718,CC12NC1(C#C)C1NC21,2.616,79.88,-0.2377,0.0325,0.2702,0.135215,31.813,-380.760172,-380.752047,-380.751103,-380.792496,9
68719,CC12NC1(C#C)C1OC21,1.5256,75.43,-0.25,0.0238,0.2738,0.122345,31.168,-400.640452,-400.632389,-400.631445,-400.672788,9
68720,CC12NC1(C#N)C1CC21,5.2032,77.18,-0.2759,0.0126,0.2885,0.136695,30.345,-380.832186,-380.824346,-380.823401,-380.864355,9
68721,CC12NC1(C#N)C1NC21,6.0339,74.06,-0.2593,0.0109,0.2703,0.12501,29.65,-396.866315,-396.858573,-396.857629,-396.89845,9
68722,CC12NC1(C#N)C1OC21,5.0819,69.75,-0.2763,0.0014,0.2778,0.112119,29.014,-416.745426,-416.737745,-416.736801,-416.777568,9
68723,CC12OC1(C#C)C1CC21,2.0169,79.37,-0.2374,0.0209,0.2584,0.133777,32.007,-384.605893,-384.597717,-384.596773,-384.638254,9
68724,CC12OC1(C#C)C1NC21,1.6717,76.12,-0.2381,0.0189,0.2571,0.122161,31.283,-400.639596,-400.631532,-400.630587,-400.671902,9
68725,CC12OC1(C#C)C1OC21,0.5663,71.88,-0.2465,0.0089,0.2554,0.109261,30.641,-420.519019,-420.511016,-420.510072,-420.551335,9
68726,CC12OC1(C#N)C1CC21,4.5701,73.66,-0.2694,-0.0013,0.2681,0.123487,29.902,-400.710421,-400.702604,-400.701659,-400.742623,9
68727,CC12OC1(C#N)C1NC21,5.0353,70.4,-0.2619,-0.0036,0.2583,0.111873,29.169,-416.743548,-416.73585,-416.734906,-416.775681,9
68728,CC12OC1(C#N)C1OC21,3.9861,66.27,-0.276,-0.0145,0.2615,0.098961,28.53,-436.621737,-436.614102,-436.613158,-436.653872,9
68729,NC12CC1(C#N)C1NC21,4.682,75.57,-0.2281,0.0186,0.2466,0.125875,30.027,-396.875857,-396.868178,-396.867233,-396.907845,9
68730,NC12CC1(C#N)C1OC21,5.3938,76.96,-0.2078,-0.0303,0.1775,0.114459,29.822,-416.83299,-416.825054,-416.82411,-416.865649,9
68731,NC12CC1(C#N)N1CC21,5.5446,79.62,-0.2177,-0.054,0.1637,0.125661,30.741,-396.955221,-396.947001,-396.946057,-396.988332,9
68732,OC12CC1(C#C)C1CC21,1.5599,80.1,-0.2193,0.0399,0.2592,0.134793,32.098,-384.609187,-384.601165,-384.600221,-384.641316,9
68733,OC12CC1(C#C)C1NC21,2.1261,76.75,-0.2205,0.0379,0.2584,0.123372,31.211,-400.645596,-400.637742,-400.636798,-400.677625,9
68734,OC12CC1(C#C)C1OC21,1.1341,72.33,-0.2306,0.0307,0.2612,0.110458,30.577,-420.525813,-420.518023,-420.517078,-420.557846,9
68735,OC12CC1(C#C)N1CC21,1.9921,76.82,-0.2247,0.0272,0.2519,0.122571,31.486,-400.640962,-400.632845,-400.631901,-400.673353,9
68736,OC12CC1(C#N)C1CC21,4.6746,74.34,-0.2505,0.0192,0.2697,0.124809,29.731,-400.71712,-400.709546,-400.708602,-400.749012,9
68737,OC12CC1(C#N)C1NC21,5.485,70.95,-0.2508,0.0168,0.2676,0.113375,28.848,-416.753122,-416.74571,-416.744766,-416.784922,9
68738,OC12CC1(C#N)C1OC21,4.5748,66.69,-0.2638,0.0088,0.2726,0.100451,28.213,-436.632185,-436.62484,-436.623896,-436.663979,9
68739,OC12CC1(C#N)N1CC21,4.7486,71.18,-0.2486,0.0052,0.2538,0.112355,29.306,-416.746459,-416.738698,-416.737754,-416.778754,9
68740,CC12CC1(C)C(=O)C=C2,3.5457,81.56,-0.2346,-0.0485,0.1862,0.158624,33.231,-385.922807,-385.914151,-385.913206,-385.955592,9
68741,CC12CC1(O)C(=O)C=C2,2.9406,74.8,-0.2444,-0.0603,0.1841,0.135064,31.884,-421.845171,-421.836914,-421.83597,-421.877512,9
68742,CC12CC1(O)C=CC2=O,3.9527,74.24,-0.238,-0.0544,0.1837,0.13482,32.127,-421.842843,-421.834439,-421.833494,-421.87542,9
68743,CC12NC1(C)C(=O)C=C2,3.0715,77.64,-0.2411,-0.064,0.1771,0.147089,32.569,-401.963452,-401.954876,-401.953932,-401.996234,9
68744,CC12OC1(C)C(=O)C=C2,3.4939,73.75,-0.2385,-0.0678,0.1708,0.133944,32.114,-421.843404,-421.834849,-421.833905,-421.876224,9
68745,OC12CC1(O)C(=O)C=C2,1.6635,67.07,-0.2465,-0.0678,0.1786,0.111055,30.871,-457.764054,-457.755912,-457.754968,-457.796496,9
68746,CC12CC1(C)C(=N)OC2,3.1412,80.65,-0.2494,0.0308,0.2802,0.17107,33.866,-403.172698,-403.16387,-403.162926,-403.205681,9
68747,CC12CC1(C)C(=O)CC2,3.0995,82.85,-0.2316,-0.0053,0.2264,0.181973,34.986,-387.13071,-387.121614,-387.12067,-387.164075,9
68748,CC12CC1(C)C(=O)CO2,2.3703,75.99,-0.2327,-0.018,0.2147,0.157391,33.732,-423.04605,-423.037082,-423.036137,-423.079387,9
68749,CC12CC1(C)C(=O)NC2,3.7342,79.25,-0.2344,0.0341,0.2685,0.17128,34.266,-403.198244,-403.189264,-403.18832,-403.231398,9
68750,CC12CC1(C)C(=O)OC2,4.514,75.26,-0.2577,0.0149,0.2726,0.158933,32.904,-423.074783,-423.06608,-423.065135,-423.107724,9
68751,CC12CC1(N)C(=O)OC2,3.406,71.85,-0.2438,0.0111,0.2549,0.148289,32.391,-439.120023,-439.111505,-439.11056,-439.152733,9
68752,CC12CC1(O)C(=N)OC2,2.4373,73.89,-0.2422,0.0181,0.2603,0.147448,32.596,-439.096629,-439.088148,-439.087204,-439.12927,9
68753,CC12CC1(O)C(=O)CC2,2.7053,76.41,-0.237,-0.019,0.218,0.15856,33.499,-423.055427,-423.046796,-423.045852,-423.088218,9
68754,CC12CC1(O)C(=O)CN2,1.9206,72.87,-0.2132,-0.0234,0.1898,0.14701,33.066,-439.08874,-439.080151,-439.079206,-439.121533,9
68755,CC12CC1(O)C(=O)CO2,1.4213,69.59,-0.2369,-0.0321,0.2048,0.133732,32.425,-458.967727,-458.959127,-458.958183,-459.000669,9
68756,CC12CC1(O)C(=O)NC2,3.4655,72.4,-0.2419,0.0211,0.2631,0.147788,32.863,-439.121895,-439.113341,-439.112397,-439.154572,9
68757,CC12CC1(O)C(=O)OC2,3.4185,68.51,-0.257,0.0021,0.2591,0.135245,31.664,-458.996768,-458.988382,-458.987437,-459.029419,9
68758,CC12CC1(O)CCC2=O,3.8085,75.73,-0.2341,-0.0086,0.2255,0.158316,33.856,-423.053696,-423.044875,-423.04393,-423.086736,9
68759,CC12CC1(O)CNC2=O,4.2149,72.22,-0.2368,0.0292,0.2661,0.147586,33.123,-439.120154,-439.11144,-439.110496,-439.153087,9
68760,CC12CC1(O)COC2=N,3.5812,73.54,-0.2517,0.0264,0.2781,0.147379,32.73,-439.093986,-439.08543,-439.084486,-439.126721,9
68761,CC12CC1(O)COC2=O,4.8073,68.25,-0.2599,0.0103,0.2702,0.135207,31.781,-458.995832,-458.987381,-458.986437,-459.028575,9
68762,CC12CCC(=O)C1(C)N2,3.4115,79.35,-0.2248,-0.0117,0.2131,0.170411,34.314,-403.172933,-403.163967,-403.163023,-403.206145,9
68763,CC12CCC(=O)C1(C)O2,3.0167,75.53,-0.2351,-0.0236,0.2115,0.157493,33.741,-423.059266,-423.050301,-423.049357,-423.092615,9
68764,CC12CNC(=O)C1(C)N2,4.21,75.87,-0.2262,0.0296,0.2557,0.159672,33.611,-419.238973,-419.230105,-419.229161,-419.27204,9
68765,CC12CNC(=O)C1(C)O2,4.0429,72.12,-0.2371,0.0157,0.2527,0.146726,33.07,-439.124984,-439.116149,-439.115205,-439.158087,9
68766,CC12COC(=N)C1(C)N2,3.7886,77.33,-0.2407,0.024,0.2647,0.159545,33.133,-419.21353,-419.204853,-419.203909,-419.246368,9
68767,CC12COC(=N)C1(C)O2,3.4009,73.59,-0.259,0.0108,0.2698,0.146592,32.578,-439.099772,-439.091122,-439.090178,-439.132667,9
68768,CC12COC(=O)C1(C)N2,5.2703,71.91,-0.2431,0.0079,0.251,0.147341,32.206,-439.114424,-439.105857,-439.104913,-439.14725,9
68769,CC12COC(=O)C1(C)O2,4.594,68.21,-0.2564,-0.0061,0.2504,0.134391,31.654,-458.999613,-458.991079,-458.990134,-459.032487,9
68770,NC12CC1(O)COC2=O,2.5727,64.51,-0.2437,0.0029,0.2466,0.124821,30.873,-475.041463,-475.033423,-475.032479,-475.073702,9
68771,OC12CC1(O)C(=N)OC2,1.0653,66.25,-0.2497,0.0107,0.2604,0.123541,31.523,-475.016221,-475.007941,-475.006996,-475.048732,9
68772,OC12CC1(O)C(=O)CC2,3.6511,69.45,-0.2367,-0.0219,0.2148,0.134598,32.513,-458.974545,-458.966064,-458.96512,-459.007266,9
68773,OC12CC1(O)C(=O)NC2,2.2253,64.87,-0.2485,0.0145,0.263,0.123797,31.849,-475.042146,-475.033696,-475.032752,-475.074964,9
68774,OC12CC1(O)C(=O)OC2,2.0295,61.21,-0.2588,-0.004,0.2548,0.111203,30.662,-494.915926,-494.907633,-494.906689,-494.948785,9
68775,CC1(C)CC2(O)CC12O,2.0522,78.57,-0.2195,0.0634,0.2829,0.179235,38.337,-424.195433,-424.185446,-424.184502,-424.229424,9
68776,CC1(O)CC2(O)CC12O,2.6883,71.85,-0.2213,0.0622,0.2835,0.156123,36.78,-460.12662,-460.117162,-460.116218,-460.159852,9
68777,CC12CC(C)(C)C1(C)N2,1.7492,89.89,-0.2139,0.0722,0.2861,0.215503,39.706,-368.394818,-368.38469,-368.383746,-368.428552,9
68778,CC12CC(C)(C)C1(C)O2,1.7749,85.87,-0.2357,0.0799,0.3157,0.202498,39.231,-388.283574,-388.273423,-388.272479,-388.317436,9
68779,CC12CC(C)(O)C1(C)N2,0.7883,83.03,-0.2162,0.0751,0.2913,0.191606,38.753,-404.32348,-404.31348,-404.312536,-404.357178,9
68780,CC12CC(C)(O)C1(C)O2,1.5717,79.06,-0.2391,0.0726,0.3117,0.178573,38.267,-424.211326,-424.201306,-424.200362,-424.245154,9
68781,CC12CC1(C)C(C)(C)C2,0.2788,93.05,-0.2344,0.0783,0.3127,0.227117,40.326,-352.350679,-352.340479,-352.339535,-352.384436,9
68782,CC12CC1(C)C(C)(C)O2,1.5959,85.91,-0.2212,0.0789,0.3001,0.202435,39.307,-388.277532,-388.267361,-388.266417,-388.311408,9
68783,CC12CC1(C)C(C)(O)C2,1.027,86.32,-0.2323,0.0743,0.3066,0.203176,39.373,-388.279824,-388.269735,-388.268791,-388.313592,9
68784,CC12CC1(O)C(C)(C)C2,1.0367,85.94,-0.2358,0.0725,0.3083,0.203113,39.385,-388.275757,-388.265652,-388.264708,-388.309544,9
68785,CC12CC1(O)C(C)(C)O2,1.9035,78.96,-0.2217,0.0693,0.291,0.178723,38.185,-424.200376,-424.190429,-424.189484,-424.234097,9
68786,CC12CC1(O)C(C)(O)C2,2.1428,79.16,-0.2174,0.0642,0.2816,0.179854,37.881,-424.206521,-424.196801,-424.195857,-424.240005,9
68787,CC12CC1(O)CC2(C)C,1.0185,85.76,-0.239,0.0773,0.3163,0.203428,39.227,-388.273668,-388.2637,-388.262756,-388.307268,9
68788,CC12CC1(O)CC2(C)O,1.2072,78.83,-0.2424,0.0699,0.3123,0.179705,38.117,-424.203185,-424.193423,-424.192478,-424.23668,9
68789,CC12CC(C#C)C1(C)N2,1.8207,86.05,-0.2225,0.0509,0.2735,0.168919,36.111,-365.949626,-365.940233,-365.939289,-365.983209,9
68790,CC12CC(C#C)C1(C)O2,1.5018,82.13,-0.2425,0.0467,0.2892,0.15591,35.597,-385.837625,-385.828236,-385.827292,-385.871314,9
68791,CC12CC(C#N)C1(C)N2,3.887,80.65,-0.2388,0.0313,0.2701,0.158694,33.983,-382.058303,-382.049273,-382.048329,-382.091736,9
68792,CC12CC(C#N)C1(C)O2,2.9261,76.88,-0.2633,0.0264,0.2897,0.145653,33.486,-401.945591,-401.936567,-401.935623,-401.979112,9
68793,CC12CC1(C)C(C2)C#C,0.9961,89.68,-0.2433,0.052,0.2953,0.180373,36.844,-349.907498,-349.897925,-349.896981,-349.941257,9
68794,CC12CC1(C)C(C2)C#N,4.467,84.17,-0.2617,0.0323,0.2939,0.170232,34.683,-366.016604,-366.007409,-366.006465,-366.050187,9
68795,CC12CC1(C)C(N2)C#N,5.266,80.74,-0.2298,0.019,0.2488,0.158579,34.159,-382.048097,-382.038985,-382.038041,-382.081646,9
68796,CC12CC1(C)C(O2)C#C,1.9468,82.53,-0.2296,0.0242,0.2539,0.155994,35.448,-385.824143,-385.814764,-385.81382,-385.857822,9
68797,CC12CC1(C)C(O2)C#N,4.8227,77.09,-0.2517,0.0031,0.2548,0.145672,33.408,-401.930076,-401.921047,-401.920103,-401.963592,9
68798,CC12CC1(N)C(N2)C#N,6.2194,77.44,-0.2173,0.0219,0.2392,0.147524,34.035,-398.09146,-398.082404,-398.08146,-398.124945,9
68799,CC12CC1(N)C(O2)C#N,5.7811,73.66,-0.2316,0.0057,0.2373,0.134479,33.376,-417.973031,-417.96399,-417.963046,-418.006627,9
68800,CC12CC1(O)C(C2)C#C,0.7712,82.48,-0.2418,0.0483,0.2901,0.156812,35.641,-385.831035,-385.821763,-385.820819,-385.864535,9
68801,CC12CC1(O)C(C2)C#N,3.4723,77.12,-0.2635,0.0284,0.2919,0.14668,33.441,-401.939843,-401.930973,-401.930029,-401.973135,9
68802,CC12CC1(O)C(N2)C#C,1.0449,79.28,-0.217,0.0348,0.2517,0.145341,34.967,-401.863299,-401.854181,-401.853237,-401.89666,9
68803,CC12CC1(O)C(N2)C#N,4.2253,73.87,-0.2356,0.0148,0.2504,0.135083,32.862,-417.970828,-417.962089,-417.961145,-418.003995,9
68804,CC12CC1(O)C(O2)C#C,2.0849,75.55,-0.2301,0.0194,0.2495,0.132501,34.182,-421.745769,-421.736756,-421.735812,-421.779071,9
68805,CC12CC1(O)C(O2)C#N,4.0029,70.23,-0.2526,-0.002,0.2506,0.122188,32.096,-437.851325,-437.842687,-437.841743,-437.884432,9
68806,CC12CC1(O)CC2C#C,1.582,82.36,-0.2439,0.0507,0.2946,0.156718,35.672,-385.829529,-385.820263,-385.819319,-385.86299,9
68807,CC12CC1(O)CC2C#N,5.0175,76.94,-0.2622,0.0312,0.2933,0.146572,33.493,-401.937864,-401.928981,-401.928037,-401.971147,9
68808,NC12CC1(O)CC2C#N,3.9741,73.49,-0.2314,0.0279,0.2593,0.135614,33.076,-417.983061,-417.974231,-417.973287,-418.016541,9
68809,OC12CC1(O)C(C2)C#C,1.8333,74.88,-0.2284,0.0466,0.2751,0.132889,34.598,-421.750441,-421.7413,-421.740356,-421.784044,9
68810,OC12CC1(O)C(C2)C#N,3.2266,69.76,-0.2457,0.0277,0.2734,0.122642,32.432,-437.859011,-437.850192,-437.849248,-437.892677,9
68811,CC12CC(C=O)C1(C)N2,3.7126,80.94,-0.2295,-0.0228,0.2067,0.168874,34.904,-403.125614,-403.116222,-403.115278,-403.159824,9
68812,CC12CC(C=O)C1(C)O2,2.9403,77.28,-0.2468,-0.0275,0.2193,0.155877,34.405,-423.013551,-423.004175,-423.00323,-423.047809,9
68813,CC12CC1(C)C(C2)C=O,3.189,84.21,-0.2319,-0.0204,0.2115,0.180389,35.722,-387.0832,-387.073605,-387.072661,-387.117674,9
68814,CC12CC1(C)C(O2)C=O,3.1483,76.81,-0.2417,-0.0337,0.208,0.155882,34.417,-423.001657,-422.99223,-422.991285,-423.035974,9
68815,CC12CC1(C)N(C2)C=O,4.4104,82.04,-0.2285,0.0272,0.2557,0.169474,34.589,-403.149541,-403.140201,-403.139257,-403.183565,9
68816,CC12CC1(O)C(C2)C=O,1.7103,76.42,-0.2372,-0.0237,0.2135,0.156721,34.351,-423.007902,-422.99866,-422.997715,-423.04185,9
68817,CC12CC1(O)C(N2)C=O,2.0225,72.85,-0.2254,-0.0273,0.1981,0.145137,33.81,-439.041599,-439.032443,-439.031498,-439.075642,9
68818,CC12CC1(O)C(O2)C=O,3.2655,70.41,-0.2372,-0.0301,0.2072,0.132456,32.918,-458.922441,-458.913489,-458.912545,-458.956016,9
68819,CC12CC1(O)CC2C=O,1.9703,77.0,-0.2415,-0.0252,0.2164,0.156972,34.202,-423.006942,-422.997827,-422.996883,-423.040864,9
68820,CC12CC1(O)CN2C=O,4.1934,74.74,-0.2306,0.0232,0.2538,0.145866,33.395,-439.070562,-439.061532,-439.060587,-439.104284,9
68821,OC12CC1(O)C(C2)C=O,0.6188,68.87,-0.2267,-0.0275,0.1992,0.13295,33.233,-458.92719,-458.918145,-458.917201,-458.961073,9
68822,CC12CC1(C)C1(CC1)C2,0.3913,90.8,-0.2293,0.0872,0.3165,0.204712,36.786,-351.126242,-351.116945,-351.116001,-351.159488,9
68823,CC12CC1(C)C1(CC1)O2,1.652,83.62,-0.219,0.0819,0.3009,0.180181,35.636,-387.046385,-387.03724,-387.036295,-387.079573,9
68824,CC12CC1(C)C1(CO1)C2,1.6332,83.6,-0.2401,0.0867,0.3268,0.180707,35.178,-387.0527,-387.043603,-387.042658,-387.085935,9
68825,CC12CC1(O)C1(CC1)C2,1.0515,83.89,-0.2292,0.0734,0.3026,0.181152,35.595,-387.049718,-387.040654,-387.03971,-387.082821,9
68826,CC12CC1(O)C1(CC1)O2,1.9286,76.83,-0.2218,0.0688,0.2906,0.156646,34.392,-422.96777,-422.95893,-422.957985,-423.000691,9
68827,CC12CC1(O)C1(CN1)C2,2.5238,80.29,-0.2258,0.0619,0.2877,0.170161,34.544,-403.09224,-403.083398,-403.082454,-403.12516,9
68828,CC12CC1(O)C1(CO1)C2,1.2553,76.76,-0.2246,0.0811,0.3058,0.15763,33.547,-422.976993,-422.968386,-422.967441,-423.009754,9
68829,CC12CC1(O)CC21CC1,1.0418,83.42,-0.233,0.0804,0.3134,0.181112,35.627,-387.048879,-387.039843,-387.038899,-387.081912,9
68830,CC12CC1(O)CC21CN1,1.3034,79.71,-0.2313,0.0713,0.3026,0.169975,34.687,-403.091496,-403.082614,-403.081669,-403.124455,9
68831,CC12CC1(O)CC21CO1,1.4044,76.05,-0.2476,0.0745,0.3221,0.157214,33.934,-422.975046,-422.966264,-422.96532,-423.007983,9
68832,CC12CC3(CC3)C1(C)N2,1.8229,87.52,-0.2124,0.0743,0.2868,0.193285,36.061,-367.166848,-367.157676,-367.156732,-367.200004,9
68833,CC12CC3(CC3)C1(C)O2,1.8113,83.53,-0.2349,0.0855,0.3204,0.180312,35.563,-387.055232,-387.046059,-387.045115,-387.08849,9
68834,CC12CC3(CN3)C1(C)N2,1.4793,83.94,-0.2144,0.0765,0.2909,0.18205,35.179,-383.209542,-383.200478,-383.199534,-383.242702,9
68835,CC12CC3(CN3)C1(C)O2,1.7456,79.97,-0.2326,0.0802,0.3128,0.169082,34.661,-403.097038,-403.087987,-403.087043,-403.130281,9
68836,CC12CC3(CO3)C1(C)N2,1.6298,80.17,-0.2223,0.0728,0.2952,0.169224,34.484,-403.092801,-403.083817,-403.082873,-403.125954,9
68837,CC12CC3(CO3)C1(C)O2,0.6951,76.25,-0.2427,0.0826,0.3253,0.156263,33.953,-422.97986,-422.97089,-422.969946,-423.013103,9
68838,OC12CC1(O)C1(CC1)C2,1.3105,76.43,-0.2256,0.0667,0.2923,0.157754,34.253,-422.97154,-422.962865,-422.961921,-423.004237,9
68839,OC12CC1(O)C1(CN1)C2,1.5869,72.66,-0.2311,0.0535,0.2847,0.146486,33.408,-439.01315,-439.004562,-439.003618,-439.045839,9
68840,OC12CC1(O)C1(CO1)C2,2.4323,69.38,-0.2277,0.0679,0.2956,0.133836,32.487,-458.896664,-458.888281,-458.887336,-458.929221,9
68841,CC12CC1(C)C1CC1C2,0.0175,88.56,-0.244,0.0896,0.3336,0.206624,35.24,-351.157258,-351.148625,-351.147681,-351.189624,9
68842,CC12CC1(C)C1CC1O2,1.3018,81.32,-0.215,0.0894,0.3044,0.181932,34.135,-387.073804,-387.065308,-387.064364,-387.106132,9
68843,CC12CC1(C)C1CN1C2,1.6372,84.99,-0.2251,0.0828,0.3078,0.194911,34.308,-367.192775,-367.184249,-367.183305,-367.22512,9
68844,CC12CC1(C)C1OC1C2,1.7086,81.32,-0.2533,0.0862,0.3394,0.182489,33.672,-387.083413,-387.07499,-387.074046,-387.115708,9
68845,CC12CC1(C)N1CC1C2,1.3976,85.1,-0.2137,0.0848,0.2985,0.194844,34.359,-367.194501,-367.18604,-367.185096,-367.226695,9
68846,CC12CC1(O)C1CC1C2,1.286,81.41,-0.2452,0.0799,0.3251,0.182909,34.142,-387.081332,-387.072914,-387.07197,-387.113542,9
68847,CC12CC1(O)C1CC1O2,2.0174,74.36,-0.2208,0.0748,0.2956,0.158283,32.963,-422.996807,-422.988572,-422.987628,-423.028918,9
68848,CC12CC1(O)C1CN1C2,1.3881,77.84,-0.2278,0.0703,0.2981,0.17119,33.209,-403.115496,-403.107194,-403.10625,-403.147666,9
68849,CC12CC1(O)C1NC1C2,1.8474,77.87,-0.2299,0.079,0.3088,0.171969,32.959,-403.124959,-403.116855,-403.115911,-403.156921,9
68850,CC12CC1(O)C1OC1C2,1.35,73.89,-0.2407,0.0728,0.3136,0.159095,32.275,-423.007899,-422.999871,-422.998927,-423.039824,9
68851,CC12CC1(O)CC1CC21,1.2841,81.47,-0.2424,0.0801,0.3225,0.183,34.095,-387.081609,-387.07324,-387.072296,-387.113745,9
68852,CC12CC1(O)CC1CN21,1.6706,78.06,-0.2161,0.0753,0.2914,0.171215,33.191,-403.117921,-403.109746,-403.108802,-403.149864,9
68853,CC12CC1(O)CC1NC21,2.4098,78.3,-0.2374,0.0806,0.318,0.171677,33.24,-403.12274,-403.114527,-403.113582,-403.154764,9
68854,CC12CC1(O)CC1OC21,2.8379,74.27,-0.2494,0.0747,0.3242,0.158882,32.486,-423.006712,-422.998583,-422.997639,-423.038723,9
68855,CC12CC1(O)CN1CC21,1.3376,77.9,-0.2229,0.0724,0.2953,0.171288,33.164,-403.116056,-403.107794,-403.10685,-403.148171,9
68856,CC12CC3CC3C1(C)O2,1.6835,81.2,-0.2478,0.0904,0.3382,0.182143,34.015,-387.090786,-387.082261,-387.081317,-387.123201,9
68857,CC12CC3NC3C1(C)N2,0.4913,81.83,-0.2266,0.0834,0.31,0.183899,33.652,-383.243942,-383.235584,-383.23464,-383.276135,9
68858,CC12CC3NC3C1(C)O2,1.2771,77.92,-0.2417,0.0798,0.3214,0.170864,33.16,-403.13171,-403.123336,-403.122392,-403.164029,9
68859,CC12CC3OC3C1(C)N2,1.6289,77.84,-0.2344,0.0769,0.3113,0.171091,32.909,-403.127427,-403.119153,-403.118209,-403.159599,9
68860,CC12CC3OC3C1(C)O2,0.5931,73.95,-0.2543,0.0764,0.3307,0.15805,32.424,-423.014365,-423.006077,-423.005133,-423.046659,9
68861,CC12CN3CC3C1(C)N2,3.0331,81.71,-0.2208,0.0731,0.2939,0.18347,33.542,-383.236528,-383.228163,-383.227219,-383.268728,9
68862,CC12CN3CC3C1(C)O2,2.6281,77.78,-0.2307,0.0818,0.3125,0.170409,33.073,-403.124483,-403.116091,-403.115147,-403.156829,9
68863,OC12CC1(O)C1CC1C2,2.3033,73.92,-0.2312,0.0632,0.2944,0.159471,32.736,-423.004477,-422.996487,-422.995543,-423.036247,9
68864,OC12CC1(O)C1CN1C2,2.4532,70.5,-0.2318,0.0545,0.2863,0.147742,31.805,-439.037589,-439.029721,-439.028777,-439.069312,9
68865,OC12CC1(O)C1NC1C2,2.7162,70.52,-0.2243,0.0678,0.292,0.148453,31.532,-439.047017,-439.039303,-439.038359,-439.078614,9
68866,OC12CC1(O)C1OC1C2,1.3293,66.62,-0.232,0.0572,0.2892,0.135527,30.887,-458.929385,-458.921723,-458.920779,-458.960985,9
68867,CC12CC1(C)C1CC2C1,0.158,88.64,-0.2343,0.0887,0.323,0.207197,34.193,-351.128717,-351.120495,-351.119551,-351.160639,9
68868,CC12CC1(C)C1CC2O1,1.7625,81.19,-0.2407,0.0841,0.3248,0.1828,32.953,-387.054115,-387.045974,-387.04503,-387.086112,9
68869,CC12CC1(O)C1CC2C1,1.1243,81.5,-0.2357,0.0814,0.3172,0.183858,32.897,-387.052196,-387.044312,-387.043368,-387.083792,9
68870,CC12CC1(O)C1CC2O1,2.3772,73.79,-0.2292,0.0591,0.2883,0.159262,31.715,-422.97505,-422.967241,-422.966297,-423.006712,9
68871,CC12NC1(C)C1CC2O1,2.1382,77.39,-0.2425,0.0772,0.3196,0.171533,32.073,-403.10143,-403.09338,-403.092436,-403.1335,9
68872,CC12OC1(C)C1CC2C1,1.8045,81.24,-0.2389,0.0903,0.3291,0.182902,32.856,-387.063032,-387.055002,-387.054057,-387.09485,9
68873,CC12OC1(C)C1CC2O1,3.2134,74.0,-0.2354,0.0753,0.3108,0.158415,31.584,-422.977109,-422.969181,-422.968237,-423.008971,9
68874,OC12CC1(O)C1CC2C1,2.2948,73.84,-0.2286,0.0617,0.2902,0.160258,31.617,-422.974387,-422.966866,-422.965922,-423.005591,9
68875,OC12CC1(O)C1CC2O1,2.2849,66.52,-0.2374,0.0545,0.2918,0.135855,30.371,-458.896874,-458.889462,-458.888518,-458.928094,9
68876,CC12CC1(C)C1CCC21,0.2051,89.39,-0.2362,0.0862,0.3225,0.20614,35.123,-351.129752,-351.120951,-351.120007,-351.162565,9
68877,CC12CC1(C)C1OCC21,1.6476,82.26,-0.2392,0.0819,0.3211,0.18239,33.376,-387.052966,-387.044453,-387.043509,-387.085517,9
68878,CC12CC1(O)C1CCC21,1.0719,82.23,-0.2407,0.0789,0.3196,0.182534,33.947,-387.05385,-387.045296,-387.044352,-387.086462,9
68879,CC12CC1(O)C1CCN21,1.2001,78.86,-0.2037,0.0734,0.2771,0.170759,33.203,-403.084112,-403.075678,-403.074734,-403.116671,9
68880,CC12CC1(O)C1COC21,2.6172,75.09,-0.2394,0.0721,0.3115,0.158806,32.186,-422.976123,-422.967877,-422.966933,-423.00844,9
68881,CC12CC1(O)C1OCC21,1.7816,74.91,-0.2295,0.0674,0.2969,0.159178,31.811,-422.977241,-422.969157,-422.968213,-423.009458,9
68882,CC12NC1(C)C1OCC21,1.3971,78.58,-0.2432,0.0733,0.3165,0.170851,32.652,-403.098132,-403.0897,-403.088756,-403.130707,9
68883,CC12OC1(C)C1CCC21,1.8377,81.8,-0.2359,0.0838,0.3197,0.181749,33.865,-387.059444,-387.050799,-387.049855,-387.092204,9
68884,CC12OC1(C)C1OCC21,1.4681,74.68,-0.2418,0.0752,0.317,0.157994,32.105,-422.980175,-422.971841,-422.970897,-423.012645,9
68885,OC12CC1(O)C1CCC21,2.202,75.21,-0.2366,0.076,0.3126,0.158972,32.744,-422.975238,-422.966986,-422.966041,-423.00751,9
68886,OC12CC1(O)C1OCC21,2.6328,67.8,-0.2311,0.0662,0.2973,0.135605,30.596,-458.89844,-458.890669,-458.889725,-458.930318,9
68887,CC12CC1(C)C=CCC2,0.3297,91.06,-0.2182,0.0252,0.2435,0.206613,35.963,-351.171228,-351.162323,-351.161379,-351.203872,9
68888,CC12CC1(C)C=CCO2,0.9431,84.18,-0.2145,0.0175,0.232,0.181975,34.768,-387.087255,-387.078483,-387.077539,-387.119885,9
68889,CC12CC1(C)N=COC2,2.0265,79.65,-0.2281,0.0201,0.2482,0.171107,33.445,-403.157639,-403.149018,-403.148074,-403.190285,9
68890,CC12CC1(O)C=CCC2,1.2444,83.73,-0.2218,0.0211,0.2428,0.182711,34.937,-387.096867,-387.088207,-387.087263,-387.129255,9
68891,CC12CC1(O)C=CCO2,2.1002,76.92,-0.2169,0.0128,0.2297,0.158142,33.682,-423.01141,-423.002926,-423.001982,-423.043723,9
68892,CC12CC1(O)CCC=C2,1.2872,84.08,-0.2278,0.0235,0.2514,0.182773,34.823,-387.094127,-387.085406,-387.084462,-387.126785,9
68893,CC12CC1(O)COC=N2,2.4729,72.65,-0.2311,0.0158,0.247,0.147447,32.295,-439.081475,-439.073152,-439.072207,-439.113806,9
68894,CC12CCC=CC1(C)N2,1.4817,87.58,-0.219,0.02,0.2389,0.195016,35.276,-367.216332,-367.207527,-367.206582,-367.248932,9
68895,CC12CCC=CC1(C)O2,1.6559,83.66,-0.234,0.0075,0.2415,0.182016,34.766,-387.105147,-387.096297,-387.095353,-387.137965,9
68896,OC12CC1(O)C=CCC2,2.1106,76.14,-0.2249,0.0152,0.2401,0.159391,33.364,-423.022542,-423.014391,-423.013447,-423.054413,9
68897,CC12CC(=O)CC1(C)N2,4.2325,79.18,-0.2357,-0.0098,0.2259,0.169949,34.387,-403.17272,-403.163835,-403.162891,-403.205896,9
68898,CC12CC(=O)CC1(C)O2,3.4022,75.3,-0.243,-0.0167,0.2263,0.156895,33.891,-423.060749,-423.051841,-423.050897,-423.094101,9
68899,CC12CC1(C)CC(=O)C2,2.9613,82.49,-0.2369,-0.0141,0.2228,0.18148,35.054,-387.126606,-387.117649,-387.116705,-387.159744,9
68900,CC12CC1(C)NC(=O)C2,3.8677,79.46,-0.2326,0.0302,0.2628,0.170924,34.365,-403.196454,-403.187679,-403.186735,-403.229302,9
68901,CC12CC1(C)NC(=O)N2,4.1259,75.65,-0.2301,0.0543,0.2844,0.159632,34.045,-419.254913,-419.246231,-419.245287,-419.287509,9
68902,CC12CC1(C)OC(=N)C2,3.2324,80.51,-0.2416,0.0285,0.2701,0.170425,34.115,-403.171423,-403.16266,-403.161716,-403.204381,9
68903,CC12CC1(C)OC(=N)O2,4.4724,73.45,-0.2409,0.0563,0.2972,0.146364,32.57,-439.102106,-439.093638,-439.092694,-439.134788,9
68904,CC12CC1(C)OC(=O)C2,4.3834,75.36,-0.2625,0.013,0.2755,0.158297,33.138,-423.074109,-423.065533,-423.064589,-423.106874,9
68905,CC12CC1(C)OC(=O)N2,4.9949,71.98,-0.2469,0.0504,0.2972,0.147012,32.785,-439.133813,-439.125309,-439.124365,-439.166411,9
68906,CC12CC1(C)OC(=O)O2,5.2993,68.31,-0.2725,0.0415,0.314,0.134499,31.362,-459.010897,-459.002645,-459.0017,-459.043398,9
68907,CC12CC1(O)CC(=N)O2,3.0728,73.38,-0.244,0.0246,0.2687,0.146657,32.995,-439.09378,-439.085281,-439.084336,-439.126518,9
68908,CC12CC1(O)CC(=O)C2,2.5425,75.29,-0.2391,-0.0177,0.2214,0.157814,33.914,-423.050507,-423.04182,-423.040876,-423.083407,9
68909,CC12CC1(O)CC(=O)N2,3.643,72.42,-0.2374,0.0267,0.2641,0.147137,33.281,-439.119656,-439.111129,-439.110185,-439.152301,9
68910,CC12CC1(O)CC(=O)O2,4.3835,68.34,-0.2589,0.009,0.2679,0.134504,32.022,-458.996277,-458.98797,-458.987026,-459.028811,9
68911,OC12CC1(O)CC(=O)C2,3.2762,67.7,-0.2391,-0.0226,0.2164,0.134254,32.563,-458.972768,-458.964491,-458.963547,-459.00524,9
68912,CC12CC1(C)CC=CC2,0.2308,90.65,-0.2331,0.0321,0.2652,0.206279,35.958,-351.171536,-351.162583,-351.161639,-351.204312,9
68913,CC12CC1(C)OC=NC2,2.2586,79.17,-0.2377,0.0303,0.268,0.171066,33.395,-403.157753,-403.149178,-403.148234,-403.190396,9
68914,CC12CC1(O)CC=CC2,1.1036,83.54,-0.2374,0.0281,0.2655,0.182552,34.86,-387.09837,-387.089688,-387.088744,-387.130864,9
68915,CC12CC1(O)CN=CO2,2.101,72.15,-0.2376,0.0254,0.2631,0.147238,32.33,-439.082284,-439.073948,-439.073003,-439.114701,9
68916,CC12CC=CCC1(C)O2,1.7491,83.29,-0.2391,0.0311,0.2702,0.181728,34.767,-387.106497,-387.097578,-387.096634,-387.139527,9
68917,OC12CC1(O)CC=CC2,2.2507,75.92,-0.2298,0.0243,0.2541,0.15926,33.327,-423.024267,-423.016055,-423.015111,-423.056303,9
68918,CC12CC1(C)CCCC2,0.1579,92.23,-0.2474,0.0832,0.3305,0.230503,37.288,-352.374083,-352.36488,-352.363936,-352.407109,9
68919,CC12CC1(C)COCC2,1.333,85.33,-0.2414,0.0847,0.3261,0.206576,35.666,-388.293827,-388.284835,-388.28389,-388.326789,9
68920,CC12CC1(C)OCCC2,1.1775,85.21,-0.2191,0.0822,0.3012,0.206115,36.056,-388.292292,-388.283248,-388.282304,-388.325267,9
68921,CC12CC1(C)OCCO2,0.4405,78.61,-0.2241,0.0791,0.3032,0.181523,34.834,-424.21185,-424.202965,-424.202021,-424.244724,9
68922,CC12CC1(C)OCOC2,1.6346,77.87,-0.2329,0.0809,0.3137,0.182474,34.229,-424.215011,-424.206284,-424.20534,-424.247764,9
68923,CC12CC1(O)CCCC2,1.2596,85.12,-0.2429,0.082,0.3249,0.206684,36.241,-388.301568,-388.292596,-388.291652,-388.334387,9
68924,CC12CC1(O)CCCO2,1.9066,78.52,-0.2351,0.0775,0.3126,0.182205,34.994,-424.221717,-424.212916,-424.211972,-424.254427,9
68925,CC12CC1(O)CCOC2,2.0287,78.23,-0.244,0.0767,0.3207,0.182765,34.615,-424.217755,-424.20903,-424.208085,-424.250419,9
68926,CC12CC1(O)COCC2,0.6482,78.15,-0.2361,0.074,0.31,0.182888,34.572,-424.219124,-424.210411,-424.209467,-424.251784,9
68927,CC12CC1(O)COCO2,1.681,71.15,-0.2439,0.0679,0.3118,0.15864,33.165,-460.145001,-460.136511,-460.135567,-460.177503,9
68928,CC12CCCCC1(C)O2,1.6721,85.05,-0.2498,0.0847,0.3345,0.205975,36.129,-388.31275,-388.303581,-388.302637,-388.345972,9
68929,CC12CCOCC1(C)N2,2.1254,82.0,-0.2323,0.0742,0.3065,0.19515,34.99,-404.339727,-404.330875,-404.329931,-404.372518,9
68930,CC12CCOCC1(C)O2,1.3852,78.14,-0.2457,0.0874,0.3332,0.181963,34.575,-424.228856,-424.219934,-424.21899,-424.261863,9
68931,OC12CC1(O)CCCC2,2.3566,77.54,-0.228,0.0658,0.2938,0.183286,34.735,-424.228068,-424.219569,-424.218625,-424.260426,9
68932,OC12CC1(O)COCC2,2.5682,70.67,-0.2345,0.0599,0.2944,0.159398,33.125,-460.144867,-460.136589,-460.135645,-460.177125,9
68933,CC12CC(=O)C1(N2)C=O,4.949,72.09,-0.2446,-0.0429,0.2017,0.122177,31.097,-437.873723,-437.86519,-437.864245,-437.9071,9
68934,CC12CC(=O)C1(O2)C=O,4.8553,68.48,-0.2516,-0.0544,0.1972,0.108895,30.706,-457.749821,-457.741288,-457.740344,-457.783239,9
68935,CC12CC1(C=O)C(=N)O2,2.5026,72.73,-0.2601,-0.041,0.219,0.122351,31.025,-437.876778,-437.868348,-437.867404,-437.909878,9
68936,CC12CC1(C=O)C(=O)C2,3.2095,75.59,-0.245,-0.0406,0.2044,0.133898,31.819,-421.838703,-421.830103,-421.829159,-421.871925,9
68937,CC12CC1(C=O)C(=O)N2,3.4856,71.36,-0.2547,-0.042,0.2127,0.122772,31.097,-437.896961,-437.888526,-437.887582,-437.929979,9
68938,CC12CC1(C=O)C(=O)O2,2.6308,67.35,-0.2688,-0.0503,0.2184,0.110302,30.003,-457.779011,-457.770725,-457.769781,-457.812069,9
68939,OC12CC1(C=O)C(=O)C2,2.8032,69.64,-0.2464,-0.0424,0.204,0.110315,30.471,-457.761452,-457.753143,-457.752199,-457.795003,9
68940,CC12CC1(C=O)C1CC21,2.9961,80.69,-0.2414,-0.0232,0.2181,0.158592,32.017,-385.866519,-385.85827,-385.857326,-385.899008,9
68941,CC12CC1(C=O)C1CN21,1.9312,77.78,-0.2364,-0.0271,0.2093,0.146777,31.227,-401.90324,-401.895118,-401.894173,-401.935671,9
68942,CC12CC1(C=O)C1NC21,3.8737,77.32,-0.2356,-0.0227,0.2129,0.14714,31.242,-401.90312,-401.894985,-401.894041,-401.935571,9
68943,CC12CC1(C=O)C1OC21,2.8278,72.89,-0.2487,-0.0308,0.2178,0.134284,30.58,-421.783776,-421.775709,-421.774765,-421.816223,9
68944,CC12CC1(C=O)N1CC21,2.7588,77.05,-0.2424,-0.0324,0.21,0.146545,31.306,-401.90008,-401.891888,-401.890944,-401.93261,9
68945,CC12NC1(C=O)C1CC21,3.3366,76.92,-0.2468,-0.0267,0.2201,0.147104,31.267,-401.906544,-401.89838,-401.897435,-401.939161,9
68946,CC12NC1(C=O)C1NC21,4.1569,73.72,-0.242,-0.0267,0.2153,0.135528,30.526,-417.940762,-417.932718,-417.931774,-417.973288,9
68947,CC12NC1(C=O)C1OC21,3.8475,69.41,-0.253,-0.035,0.218,0.122617,29.903,-437.820469,-437.812472,-437.811528,-437.853038,9
68948,CC12OC1(C=O)C1CC21,3.9079,73.43,-0.254,-0.0396,0.2144,0.133975,30.68,-421.783149,-421.775069,-421.774125,-421.815665,9
68949,CC12OC1(C=O)C1NC21,4.159,70.01,-0.2487,-0.0393,0.2094,0.122421,29.937,-437.817405,-437.809425,-437.808481,-437.849908,9
68950,CC12OC1(C=O)C1OC21,2.5515,65.8,-0.2609,-0.0485,0.2124,0.109485,29.319,-457.695931,-457.688002,-457.687058,-457.728456,9
68951,OC12CC1(C=O)C1CC21,4.1589,74.75,-0.2358,-0.0211,0.2147,0.135248,30.579,-421.789945,-421.782115,-421.78117,-421.822098,9
68952,OC12CC1(C=O)C1NC21,4.6974,71.15,-0.2364,-0.0215,0.2149,0.123872,29.685,-437.82726,-437.819569,-437.818625,-437.859375,9
68953,OC12CC1(C=O)C1OC21,3.2204,66.72,-0.2464,-0.0301,0.2163,0.110869,29.118,-457.706403,-457.698747,-457.697802,-457.738564,9
68954,OC12CC1(C=O)N1CC21,2.4403,71.14,-0.2334,-0.0307,0.2026,0.122883,30.153,-437.822488,-437.814543,-437.813598,-437.854863,9
68955,CC12CC1(C=O)C=CC2,2.7954,81.76,-0.2362,-0.0232,0.213,0.158764,32.394,-385.909489,-385.901202,-385.900258,-385.941819,9
68956,CC12CC1(C=O)N=CN2,4.0876,74.23,-0.2301,-0.0226,0.2075,0.135692,31.271,-418.022647,-418.014489,-418.013545,-418.054893,9
68957,CC12CC1(C=O)N=CO2,2.2507,69.57,-0.2505,-0.033,0.2174,0.12338,29.771,-437.900673,-437.89279,-437.891846,-437.932844,9
68958,CC12CC=CC1(N2)C=O,3.4292,77.96,-0.2403,-0.0268,0.2136,0.147264,31.643,-401.951442,-401.943206,-401.942262,-401.984018,9
68959,CC12CC=CC1(O2)C=O,3.0601,74.36,-0.2551,-0.04,0.2151,0.13409,31.156,-421.832578,-421.824354,-421.82341,-421.865217,9
68960,OC12CC1(C=O)C=CC2,2.8286,74.79,-0.2349,-0.0306,0.2044,0.135433,30.677,-421.836349,-421.828676,-421.827732,-421.867987,9
68961,CC12CC1(C=CC2)C#C,0.9647,87.74,-0.2224,0.0142,0.2366,0.158351,33.804,-348.727815,-348.719328,-348.718383,-348.760261,9
68962,CC12CC1(C=CC2)C#N,4.4602,81.83,-0.2478,-0.0033,0.2445,0.148289,31.546,-364.836068,-364.827986,-364.827042,-364.868314,9
68963,CC12CC1(N=CN2)C#C,3.4316,79.88,-0.229,0.0185,0.2475,0.135165,32.641,-380.836542,-380.828168,-380.827224,-380.86897,9
68964,CC12CC1(N=CN2)C#N,6.1164,74.16,-0.2474,0.0005,0.2479,0.124998,30.466,-396.943853,-396.93586,-396.934916,-396.976092,9
68965,CC12CC1(N=CO2)C#C,2.0138,75.27,-0.2415,0.0081,0.2496,0.122996,31.096,-400.715783,-400.707727,-400.706783,-400.74804,9
68966,CC12CC1(N=CO2)C#N,4.5451,69.8,-0.2717,-0.0114,0.2603,0.112756,28.941,-416.821448,-416.813772,-416.812828,-416.853516,9
68967,CC12CC=CC1(N2)C#C,1.909,83.97,-0.2276,-0.0017,0.2259,0.146833,32.994,-364.769785,-364.761413,-364.760469,-364.802216,9
68968,CC12CC=CC1(N2)C#N,5.2158,78.15,-0.2512,-0.0202,0.231,0.136643,30.832,-380.876516,-380.868526,-380.867582,-380.908753,9
68969,CC12CC=CC1(O2)C#C,1.9062,80.26,-0.2438,-0.0098,0.234,0.133859,32.408,-384.652632,-384.644338,-384.643394,-384.685008,9
68970,CC12CC=CC1(O2)C#N,4.5177,74.51,-0.2679,-0.0298,0.2381,0.123577,30.301,-400.757446,-400.749513,-400.748569,-400.789651,9
68971,OC12CC1(C=CC2)C#C,1.2393,80.65,-0.2225,0.0089,0.2314,0.134477,32.736,-384.65088,-384.642591,-384.641647,-384.683274,9
68972,OC12CC1(C=CC2)C#N,3.9512,74.97,-0.245,-0.0083,0.2367,0.12418,30.613,-400.757008,-400.749016,-400.748072,-400.789403,9
68973,CC12CC1(CC#C)CC2,0.8749,89.14,-0.2415,0.0551,0.2966,0.180841,36.038,-349.902065,-349.892643,-349.891699,-349.936331,9
68974,CC12CC1(CC#C)CO2,1.3814,81.65,-0.2298,0.0479,0.2778,0.156706,34.559,-385.818812,-385.809621,-385.808677,-385.853043,9
68975,CC12CC1(CC#C)OC2,1.4635,80.6,-0.2305,0.0472,0.2777,0.156779,34.521,-385.819306,-385.810173,-385.809229,-385.853143,9
68976,CC12CC1(CC#N)CC2,4.3027,84.04,-0.2598,0.0354,0.2952,0.170711,33.887,-366.011146,-366.002127,-366.001183,-366.045179,9
68977,CC12CC1(CC#N)CO2,3.4765,76.71,-0.2449,0.0275,0.2724,0.146507,32.439,-401.926925,-401.918125,-401.917181,-401.960902,9
68978,CC12CC1(CC#N)OC2,2.6566,75.71,-0.2451,0.0272,0.2722,0.14656,32.407,-401.927099,-401.918341,-401.917397,-401.960822,9
68979,CC12CCC1(CC#C)N2,1.9686,85.7,-0.2209,0.0484,0.2692,0.169335,35.348,-365.942821,-365.933532,-365.932588,-365.976977,9
68980,CC12CCC1(CC#C)O2,2.1075,81.79,-0.2448,0.0498,0.2946,0.156394,34.807,-385.830715,-385.821471,-385.820526,-385.864849,9
68981,CC12CCC1(CC#N)N2,4.9679,80.69,-0.2356,0.0281,0.2637,0.159126,33.238,-382.050693,-382.041793,-382.040849,-382.084633,9
68982,CC12CCC1(CC#N)O2,5.165,76.8,-0.2604,0.0287,0.2891,0.146157,32.706,-401.938416,-401.929549,-401.928605,-401.97238,9
68983,OC12CC1(CC#C)CC2,1.4226,81.6,-0.2433,0.0565,0.2998,0.157273,34.855,-385.825237,-385.816111,-385.815167,-385.85923,9
68984,OC12CC1(CC#C)OC2,1.5757,73.09,-0.2276,0.0349,0.2625,0.132974,33.411,-421.73892,-421.729988,-421.729044,-421.772824,9
68985,OC12CC1(CC#N)CC2,4.3148,76.63,-0.2621,0.0369,0.299,0.147104,32.705,-401.934392,-401.925655,-401.924711,-401.96821,9
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69029,OC12CC1(NC2=N)C#N,3.3072,71.41,-0.2581,-0.0271,0.231,0.10091,29.712,-432.837054,-432.829164,-432.82822,-432.86951,9
69030,OC12CC1(NC2=O)C#C,3.0327,71.11,-0.2359,-0.0105,0.2254,0.097939,31.893,-436.626687,-436.618135,-436.617191,-436.659668,9
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69032,OC12CC1(OC2=N)C#N,2.389,67.49,-0.2686,-0.0333,0.2353,0.088264,28.756,-452.713858,-452.706133,-452.705189,-452.746225,9
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69069,CC12NC1(CC=C2)C#N,3.2769,78.5,-0.252,-0.007,0.245,0.136676,30.832,-380.87546,-380.867485,-380.866541,-380.907635,9
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69071,CC12OC1(CC=C2)C#N,4.181,74.4,-0.2679,-0.0198,0.2481,0.123581,30.315,-400.757967,-400.750026,-400.749082,-400.790174,9
69072,OC12CC1(CC=C2)C#C,1.4568,80.5,-0.2243,0.0059,0.2301,0.134674,32.62,-384.651405,-384.643197,-384.642253,-384.683649,9
69073,OC12CC1(CC=C2)C#N,4.4652,74.89,-0.2504,-0.0111,0.2393,0.124726,30.247,-400.759429,-400.751699,-400.750755,-400.791368,9
69074,CC12CC1(CC=C2)C=O,2.7197,81.99,-0.2393,-0.0243,0.215,0.158803,32.33,-385.910526,-385.902269,-385.901325,-385.942804,9
69075,CC12CC1(NC=N2)C=O,3.1815,75.11,-0.2321,-0.0294,0.2026,0.135674,31.266,-418.021647,-418.01352,-418.012576,-418.053849,9
69076,CC12CC1(OC=N2)C=O,1.5973,70.56,-0.2556,-0.0388,0.2169,0.123361,29.781,-437.899208,-437.89135,-437.890406,-437.931331,9
69077,CC12NC1(CC=C2)C=O,2.4369,78.75,-0.2408,-0.0357,0.2051,0.147504,31.408,-401.952527,-401.944473,-401.943529,-401.984618,9
69078,CC12OC1(CC=C2)C=O,3.5831,74.6,-0.2512,-0.0406,0.2107,0.134082,31.055,-421.830805,-421.822676,-421.821732,-421.863139,9
69079,OC12CC1(CC=C2)C=O,3.0156,74.94,-0.232,-0.0318,0.2001,0.135492,30.59,-421.836605,-421.828974,-421.82803,-421.868178,9
69080,CC12CC1(CCC2)C#C,0.9315,89.44,-0.232,0.053,0.2849,0.182491,35.243,-349.938176,-349.929348,-349.928404,-349.970948,9
69081,CC12CC1(CCC2)C#N,4.4293,83.61,-0.2697,0.0343,0.304,0.172435,33.003,-366.046991,-366.038552,-366.037608,-366.07959,9
69082,CC12CC1(CCO2)C#C,0.7506,82.24,-0.2243,0.0481,0.2724,0.158244,33.852,-385.855961,-385.847316,-385.846372,-385.888686,9
69083,CC12CC1(CCO2)C#N,3.6224,76.65,-0.2503,0.0287,0.279,0.148167,31.603,-401.963835,-401.955591,-401.954647,-401.996365,9
69084,CC12CC1(COC2)C#C,1.2521,82.33,-0.2412,0.043,0.2843,0.158613,33.52,-385.85706,-385.848464,-385.84752,-385.889746,9
69085,CC12CC1(COC2)C#N,3.3407,76.68,-0.273,0.0232,0.2961,0.148524,31.303,-401.964261,-401.95606,-401.955116,-401.996752,9
69086,CC12CC1(NCC2)C#N,4.4532,80.08,-0.2301,0.0247,0.2548,0.160987,32.412,-382.079449,-382.071122,-382.070178,-382.111968,9
69087,CC12CC1(OCC2)C#C,1.9314,82.19,-0.2228,0.0373,0.2601,0.158182,33.75,-385.850368,-385.841758,-385.840814,-385.883048,9
69088,CC12CC1(OCC2)C#N,5.0915,76.49,-0.2494,0.0168,0.2663,0.147968,31.625,-401.95654,-401.948286,-401.947341,-401.989075,9
69089,CC12CC1(OCO2)C#C,1.2087,75.02,-0.2257,0.0276,0.2533,0.133788,32.375,-421.77104,-421.762598,-421.761654,-421.803694,9
69090,CC12CC1(OCO2)C#N,3.9419,69.57,-0.2515,0.0064,0.2579,0.12356,30.246,-437.875854,-437.867781,-437.866837,-437.908334,9
69091,CC12CCCC1(N2)C#C,2.036,85.65,-0.2375,0.0432,0.2807,0.170937,34.441,-365.980856,-365.972139,-365.971195,-366.013607,9
69092,CC12CCCC1(N2)C#N,5.2035,79.93,-0.2659,0.0237,0.2896,0.160775,32.293,-382.088211,-382.079867,-382.078923,-382.120783,9
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69100,CC12COCC1(O2)C#N,3.266,69.7,-0.2778,-0.0054,0.2724,0.123611,30.121,-437.88439,-437.876258,-437.875314,-437.916972,9
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69102,NC12CC1(NCC2)C#N,3.9709,76.4,-0.2337,0.0172,0.251,0.149756,32.203,-398.120996,-398.112632,-398.111687,-398.153736,9
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69104,OC12CC1(CCC2)C#C,1.1901,82.08,-0.237,0.0386,0.2756,0.158454,34.2,-385.86165,-385.852942,-385.851998,-385.894512,9
69105,OC12CC1(CCC2)C#N,3.8224,76.51,-0.2542,0.0228,0.2771,0.148385,32.029,-401.968525,-401.960203,-401.959259,-402.00121,9
69106,OC12CC1(COC2)C#C,1.467,74.97,-0.2488,0.0284,0.2771,0.13455,32.479,-421.778496,-421.769999,-421.769055,-421.811357,9
69107,OC12CC1(COC2)C#N,2.6109,69.72,-0.264,0.0133,0.2773,0.124321,30.412,-437.883845,-437.875702,-437.874758,-437.916567,9
69108,OC12CC1(NCC2)C#N,3.4576,72.88,-0.227,0.011,0.2379,0.136819,31.509,-417.999585,-417.991308,-417.990364,-418.032349,9
69109,OC12CC1(OCC2)C#C,1.5248,75.12,-0.2301,0.0304,0.2606,0.13398,32.768,-421.771466,-421.76289,-421.761946,-421.804499,9
69110,OC12CC1(OCC2)C#N,4.0151,69.66,-0.254,0.006,0.26,0.123724,30.679,-437.875853,-437.867606,-437.866662,-437.908791,9
69111,CC12CC1(CCC2)C=O,2.9278,83.5,-0.2436,-0.0204,0.2232,0.182873,33.802,-387.119424,-387.110791,-387.109847,-387.152112,9
69112,CC12CC1(CCO2)C=O,2.5861,76.86,-0.2376,-0.023,0.2146,0.158732,32.345,-423.038234,-423.029832,-423.028888,-423.07081,9
69113,CC12CC1(COC2)C=O,1.4582,76.46,-0.2508,-0.0299,0.2209,0.158907,32.132,-423.037115,-423.028691,-423.027747,-423.069733,9
69114,CC12CC1(OCC2)C=O,3.1733,76.39,-0.239,-0.0263,0.2127,0.158482,32.473,-423.034962,-423.026497,-423.025552,-423.067604,9
69115,CC12CC1(OCO2)C=O,2.0419,69.62,-0.2404,-0.032,0.2084,0.134287,30.985,-458.955714,-458.9475,-458.946556,-458.988205,9
69116,CC12CCCC1(N2)C=O,3.2933,79.74,-0.2422,-0.0231,0.2191,0.171345,33.093,-403.162554,-403.153962,-403.153018,-403.195506,9
69117,CC12CCCC1(O2)C=O,2.7436,76.37,-0.2542,-0.0354,0.2188,0.158292,32.584,-423.047379,-423.038804,-423.03786,-423.080366,9
69118,CC12COCC1(N2)C=O,2.5542,72.75,-0.2498,-0.0337,0.2161,0.147453,31.379,-439.080347,-439.071986,-439.071042,-439.113194,9
69119,CC12COCC1(O2)C=O,2.736,69.52,-0.2573,-0.0466,0.2107,0.134118,30.97,-458.959719,-458.951296,-458.950352,-458.99274,9
69120,OC12CC1(CCC2)C=O,3.0576,76.48,-0.2362,-0.0286,0.2077,0.159652,32.031,-423.04679,-423.03879,-423.037846,-423.078768,9
69121,OC12CC1(COC2)C=O,1.5349,69.48,-0.2481,-0.0382,0.2099,0.135672,30.374,-458.962223,-458.954445,-458.953501,-458.994103,9
69122,OC12CC1(OCC2)C=O,2.5507,69.32,-0.2348,-0.0362,0.1985,0.135188,30.743,-458.959549,-458.951693,-458.950749,-458.991524,9
69123,CC12CC(=O)C(=O)C1N2,4.1519,71.06,-0.2391,-0.0907,0.1484,0.123817,30.025,-437.901408,-437.893468,-437.892523,-437.933929,9
69124,CC12CC(=O)C(=O)C1O2,4.9236,66.43,-0.2408,-0.0921,0.1486,0.110777,29.518,-457.781906,-457.773973,-457.773029,-457.814503,9
69125,CC12CC1C(=O)C(=N)N2,4.65,75.92,-0.2349,-0.0567,0.1781,0.136885,31.024,-418.034169,-418.026216,-418.025271,-418.066367,9
69126,CC12CC1C(=O)C(=N)O2,5.0972,72.22,-0.2524,-0.0647,0.1876,0.123863,29.979,-437.905616,-437.897806,-437.896862,-437.93785,9
69127,CC12CC1C(=O)C(=O)C2,5.138,73.75,-0.23,-0.0796,0.1503,0.135155,30.934,-421.86007,-421.851985,-421.851041,-421.89268,9
69128,CC12CC1C(=O)C(=O)N2,6.188,70.84,-0.2355,-0.0629,0.1726,0.124462,30.227,-437.929169,-437.921304,-437.92036,-437.961404,9
69129,CC12CC1C(=O)C(=O)O2,5.5982,66.89,-0.2541,-0.0799,0.1743,0.111706,29.088,-457.804218,-457.796542,-457.795598,-457.836373,9
69130,CC12CN1C(=N)C(=O)C2,3.9373,74.79,-0.2446,-0.0763,0.1683,0.135929,30.645,-418.015155,-418.007181,-418.006236,-418.047601,9
69131,CC12CN1C(=O)C(=O)C2,5.2374,69.8,-0.2418,-0.0869,0.1549,0.123209,30.114,-437.904559,-437.896565,-437.895621,-437.937305,9
69132,OC12CC1C(=O)C(=O)C2,5.1766,66.43,-0.2347,-0.084,0.1507,0.11134,29.849,-457.781286,-457.773465,-457.772521,-457.813635,9
69133,CC12CC1C(=O)C1CC21,3.4237,79.11,-0.2303,-0.0164,0.2138,0.160048,31.247,-385.894319,-385.886571,-385.885627,-385.926202,9
69134,CC12CC1C(=O)C1CN21,2.6165,75.96,-0.24,-0.0286,0.2114,0.147918,30.499,-401.928556,-401.920917,-401.919973,-401.960363,9
69135,CC12CC1C(=O)C1NC21,3.697,75.83,-0.2257,-0.0223,0.2033,0.148634,30.414,-401.934997,-401.927399,-401.926454,-401.966744,9
69136,CC12CC1C(=O)C1OC21,3.4081,71.87,-0.2393,-0.0354,0.2039,0.135902,29.635,-421.81737,-421.809857,-421.808913,-421.849094,9
69137,CC12CC1C(=O)N1CC21,4.3129,75.39,-0.2462,-0.0114,0.2347,0.148497,30.174,-401.940151,-401.932577,-401.931633,-401.971881,9
69138,CC12CN1C(=N)C1OC21,3.1425,73.75,-0.24,-0.0144,0.2256,0.136509,29.467,-417.966191,-417.958732,-417.957788,-417.99782,9
69139,CC12CN1C(=O)C1CC21,4.2441,75.41,-0.2464,-0.0112,0.2352,0.148406,30.241,-401.942445,-401.93488,-401.933936,-401.97414,9
69140,CC12CN1C(=O)C1NC21,4.6742,72.14,-0.2381,-0.017,0.2211,0.136842,29.499,-417.982208,-417.974745,-417.973801,-418.013841,9
69141,CC12CN1C(=O)C1OC21,3.975,68.41,-0.2485,-0.0304,0.2181,0.124092,28.704,-437.863812,-437.856432,-437.855488,-437.895436,9
69142,CC12CN1C(=O)N1CC21,4.9459,71.49,-0.2451,-0.0064,0.2387,0.136726,29.246,-417.985402,-417.977972,-417.977028,-418.017006,9
69143,CC12NC1C(=O)C1CC21,3.7909,75.78,-0.2243,-0.0219,0.2024,0.148677,30.383,-401.937108,-401.929535,-401.928591,-401.96882,9
69144,CC12NC1C(=O)C1NC21,4.2287,72.6,-0.2193,-0.0307,0.1885,0.136728,29.799,-417.967234,-417.959679,-417.958735,-417.999016,9
69145,CC12NC1C(=O)C1OC21,4.309,68.59,-0.2334,-0.0432,0.1902,0.124004,29.003,-437.8495,-437.842032,-437.841087,-437.881264,9
69146,CC12NC1C(=O)N1CC21,4.8318,72.08,-0.2361,-0.0167,0.2194,0.136923,29.437,-417.982031,-417.974568,-417.973624,-418.013677,9
69147,CC12OC1C(=N)N1CC21,3.0241,73.83,-0.2455,-0.0126,0.2329,0.136664,29.467,-417.972498,-417.965047,-417.964103,-418.004103,9
69148,CC12OC1C(=O)C1CC21,3.4646,71.94,-0.2378,-0.0343,0.2034,0.135858,29.711,-421.821766,-421.814251,-421.813306,-421.853486,9
69149,CC12OC1C(=O)C1NC21,4.2272,68.71,-0.2336,-0.0425,0.1911,0.12399,29.071,-437.851718,-437.844243,-437.843298,-437.883486,9
69150,CC12OC1C(=O)C1OC21,3.8878,64.7,-0.2463,-0.0554,0.1909,0.111201,28.307,-457.732541,-457.725143,-457.724199,-457.764304,9
69151,CC12OC1C(=O)N1CC21,4.1367,68.46,-0.2466,-0.0296,0.217,0.124141,28.719,-437.865855,-437.858464,-437.85752,-437.8975,9
69152,OC12CC1C(=O)C1CC21,2.5959,71.91,-0.2318,-0.0203,0.2115,0.136424,30.009,-421.816498,-421.809109,-421.808165,-421.848028,9
69153,OC12CC1C(=O)C1NC21,3.1811,68.61,-0.2298,-0.0263,0.2035,0.124924,29.236,-437.8565,-437.849241,-437.848297,-437.887907,9
69154,OC12CC1C(=O)C1OC21,3.4855,64.59,-0.2431,-0.0394,0.2038,0.112077,28.53,-457.737999,-457.730781,-457.729837,-457.769425,9
69155,OC12CC1C(=O)N1CC21,3.0917,68.14,-0.2475,-0.0168,0.2307,0.124744,28.99,-437.861672,-437.854431,-437.853487,-437.893085,9
69156,CC1(C)C(=O)C2CC12O,2.3745,76.04,-0.2334,-0.0079,0.2255,0.156828,35.209,-423.020977,-423.01179,-423.010846,-423.05417,9
69157,CC1(O)C(=O)C2CC12O,1.6209,69.84,-0.2421,-0.0122,0.2298,0.133577,33.563,-458.950957,-458.942195,-458.941251,-458.983876,9
69158,CC12CC1C(=O)C2(C)C,3.3054,83.03,-0.2306,-0.0048,0.2258,0.180452,36.459,-387.097457,-387.087944,-387.087,-387.130936,9
69159,CC12CC1C(=O)C2(C)O,2.584,76.43,-0.2347,-0.0123,0.2224,0.156728,35.329,-423.024738,-423.015415,-423.014471,-423.058205,9
69160,CC12CN1C(=N)C2(C)O,1.9435,77.22,-0.2442,0.0031,0.2473,0.157171,35.474,-419.174412,-419.165027,-419.164082,-419.207849,9
69161,CC12CN1C(=O)C2(C)C,4.0502,78.7,-0.2376,-0.0054,0.2322,0.16878,35.638,-403.145621,-403.136171,-403.135227,-403.179135,9
69162,CC12CN1C(=O)C2(C)O,3.4278,72.09,-0.2375,-0.0147,0.2228,0.144829,34.66,-439.070576,-439.061259,-439.060314,-439.10407,9
69163,CC12NC1C(=O)C2(C)C,3.8783,79.65,-0.2285,-0.0135,0.215,0.168694,35.84,-403.133806,-403.124355,-403.123411,-403.167291,9
69164,CC12NC1C(=O)C2(C)O,2.7375,72.95,-0.2338,-0.0208,0.213,0.144966,34.719,-439.060263,-439.051,-439.050056,-439.093718,9
69165,CC12OC1C(=O)C2(C)C,3.1842,75.62,-0.2351,-0.0247,0.2103,0.155831,35.194,-423.017387,-423.007972,-423.007028,-423.050934,9
69166,CC12OC1C(=O)C2(C)O,1.8569,68.98,-0.2384,-0.0312,0.2072,0.132081,34.073,-458.943096,-458.933872,-458.932928,-458.976569,9
69167,CC12CC1C(=O)C21CC1,3.4724,81.16,-0.235,-0.0053,0.2297,0.158498,32.573,-385.875558,-385.867157,-385.866212,-385.908232,9
69168,CC12CC1C(=O)C21CN1,4.787,77.46,-0.2315,-0.0139,0.2176,0.147008,31.786,-401.91056,-401.902258,-401.901314,-401.943215,9
69169,CC12CC1C(=O)C21CO1,4.01,73.98,-0.2408,-0.0236,0.2172,0.134303,31.056,-421.793128,-421.784887,-421.783943,-421.825818,9
69170,CC12CN1C(=N)C21CO1,3.4625,75.11,-0.2505,-0.0093,0.2412,0.134881,31.041,-417.943035,-417.934838,-417.933894,-417.975609,9
69171,CC12CN1C(=O)C21CC1,4.2759,76.87,-0.2396,-0.0074,0.2322,0.146834,31.752,-401.923519,-401.915226,-401.914282,-401.956122,9
69172,CC12CN1C(=O)C21CN1,5.3039,73.36,-0.2378,-0.0179,0.2199,0.13531,30.952,-417.958134,-417.949941,-417.948997,-417.990719,9
69173,CC12CN1C(=O)C21CO1,4.5404,69.86,-0.2484,-0.0295,0.2189,0.122553,30.235,-437.839601,-437.831477,-437.830533,-437.872206,9
69174,CC12NC1C(=O)C21CC1,3.9846,77.7,-0.2307,-0.0147,0.216,0.146747,31.937,-401.908544,-401.900204,-401.89926,-401.941245,9
69175,CC12NC1C(=O)C21CN1,5.093,73.96,-0.2315,-0.0232,0.2083,0.135283,31.144,-417.943,-417.934794,-417.93385,-417.975612,9
69176,CC12NC1C(=O)C21CO1,4.0091,70.32,-0.2367,-0.033,0.2037,0.122568,30.427,-437.825366,-437.817224,-437.81628,-437.857996,9
69177,CC12OC1C(=O)C21CC1,3.3621,73.63,-0.2378,-0.0252,0.2126,0.133863,31.312,-421.791706,-421.783393,-421.782449,-421.824486,9
69178,CC12OC1C(=O)C21CN1,4.1759,70.01,-0.235,-0.0331,0.2019,0.122534,30.447,-437.826041,-437.817898,-437.816954,-437.858667,9
69179,CC12OC1C(=O)C21CO1,2.9371,66.44,-0.2425,-0.0428,0.1997,0.109795,29.71,-457.70788,-457.699809,-457.698864,-457.740522,9
69180,OC12CC1C(=O)C21CC1,2.4518,74.3,-0.2379,-0.0093,0.2286,0.134976,31.267,-421.797969,-421.789931,-421.788987,-421.830306,9
69181,OC12CC1C(=O)C21CN1,3.5076,70.52,-0.2366,-0.0193,0.2172,0.12367,30.378,-437.832384,-437.824496,-437.823552,-437.864611,9
69182,OC12CC1C(=O)C21CO1,2.7917,67.44,-0.2439,-0.0275,0.2165,0.11104,29.524,-457.716049,-457.708316,-457.707372,-457.748185,9
69183,CC12CC1C(=O)C2C#C,3.4963,80.14,-0.2355,-0.0141,0.2214,0.133745,32.766,-384.652417,-384.643773,-384.642829,-384.685592,9
69184,CC12CC1C(=O)C2C#N,5.3351,74.91,-0.263,-0.033,0.23,0.12353,30.632,-400.759048,-400.750799,-400.749855,-400.792006,9
69185,CC12CN1C(=N)C2C#N,3.0862,75.36,-0.2649,-0.017,0.2479,0.124032,30.649,-396.904268,-396.896006,-396.895062,-396.937212,9
69186,CC12CN1C(=O)C2C#C,3.8914,75.49,-0.2455,-0.0167,0.2289,0.122087,31.889,-400.6988,-400.690281,-400.689337,-400.7319,9
69187,CC12CN1C(=O)C2C#N,4.3876,70.49,-0.2716,-0.0364,0.2352,0.111749,29.829,-416.803768,-416.79561,-416.794666,-416.836682,9
69188,CC12NC1C(=O)C2C#C,4.1853,76.78,-0.2332,-0.0242,0.2089,0.121938,32.14,-400.684671,-400.676106,-400.675162,-400.717844,9
69189,CC12NC1C(=O)C2C#N,6.5277,71.55,-0.259,-0.0429,0.2161,0.111658,30.051,-416.791274,-416.783079,-416.782134,-416.824251,9
69190,CC12OC1C(=O)C2C#C,3.2781,72.82,-0.2399,-0.036,0.2039,0.109134,31.428,-420.567582,-420.559087,-420.558143,-420.600763,9
69191,OC12CC1C(=O)C2C#C,3.6818,72.68,-0.239,-0.0197,0.2194,0.109912,31.677,-420.572747,-420.564356,-420.563412,-420.605708,9
69192,OC12CC1C(=O)C2C#N,4.6771,67.62,-0.2665,-0.0386,0.2279,0.099662,29.544,-436.679042,-436.671036,-436.670091,-436.711792,9
69193,CC12CC1C(=N)N2C=O,5.0813,76.62,-0.2517,-0.0185,0.2332,0.135438,31.205,-418.007467,-417.999037,-417.998093,-418.040613,9
69194,CC12CC1C(=O)C2C=O,2.863,74.78,-0.2455,-0.0324,0.2131,0.133839,31.5,-421.830693,-421.82213,-421.821186,-421.86411,9
69195,CC12CC1C(=O)N2C=N,5.7222,77.12,-0.2402,-0.016,0.2241,0.135255,31.407,-418.004608,-417.996062,-417.995118,-418.037979,9
69196,CC12CC1C(=O)N2C=O,6.2972,72.09,-0.2563,-0.0316,0.2248,0.122919,30.424,-437.90398,-437.895631,-437.894687,-437.937148,9
69197,CC12CN1C(=O)C2C=O,2.6512,70.39,-0.2534,-0.0431,0.2103,0.122141,30.654,-437.877303,-437.868834,-437.86789,-437.910703,9
69198,CC12NC1C(=O)C2C=O,5.8291,71.71,-0.2416,-0.0405,0.2011,0.122111,30.974,-437.863421,-437.854906,-437.853961,-437.897019,9
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69202,CC12CC=CC(=O)C1O2,4.0694,75.29,-0.2437,-0.0563,0.1874,0.135784,30.232,-421.849877,-421.842033,-421.841089,-421.882065,9
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69205,CC12CC1C(=N)NC2=O,0.79,75.76,-0.2549,-0.015,0.2399,0.137444,30.666,-418.061421,-418.053476,-418.052532,-418.093698,9
69206,CC12CC1C(=N)OC2=O,2.8836,71.28,-0.2749,-0.0228,0.252,0.124812,29.502,-437.937223,-437.929476,-437.928532,-437.969383,9
69207,CC12CC1C(=O)CC2=O,2.8033,73.55,-0.2419,-0.0278,0.2141,0.135188,30.96,-421.873744,-421.865624,-421.86468,-421.906379,9
69208,CC12CC1C(=O)NC2=N,1.1711,75.38,-0.254,-0.0152,0.2388,0.137469,30.643,-418.061269,-418.053358,-418.052414,-418.093495,9
69209,CC12CC1C(=O)NC2=O,2.2619,69.99,-0.2586,-0.0283,0.2303,0.125293,29.64,-437.963356,-437.955574,-437.95463,-437.995559,9
69210,CC12CC1C(=O)OC2=N,2.9978,70.96,-0.2739,-0.0233,0.2506,0.124829,29.485,-437.937242,-437.929523,-437.928579,-437.969368,9
69211,CC12CN1C(=N)NC2=O,1.2695,72.07,-0.2583,-0.0203,0.2381,0.125387,29.846,-434.099446,-434.09162,-434.090676,-434.131664,9
69212,CC12CN1C(=O)CC2=O,2.0371,69.43,-0.2515,-0.0437,0.2079,0.122912,30.274,-437.915201,-437.907052,-437.906108,-437.948292,9
69213,CC12CN1C(=O)NC2=N,2.2372,71.71,-0.2651,-0.0178,0.2473,0.125596,29.748,-434.103461,-434.095686,-434.094742,-434.135603,9
69214,CC12CN1C(=O)NC2=O,1.9876,66.41,-0.2678,-0.0324,0.2355,0.113382,28.745,-454.004925,-453.997274,-453.99633,-454.037057,9
69215,CC12CN1C(=O)OC2=N,2.9051,67.28,-0.2849,-0.0267,0.2583,0.112857,28.608,-453.977714,-453.970113,-453.969169,-454.009791,9
69216,CC12NC1C(=N)NC2=O,1.5344,72.36,-0.2509,-0.0216,0.2293,0.125838,29.95,-434.096879,-434.089062,-434.088118,-434.12904,9
69217,CC12NC1C(=N)OC2=O,3.609,67.84,-0.267,-0.0303,0.2366,0.113118,28.816,-453.971363,-453.963723,-453.962779,-454.003452,9
69218,CC12NC1C(=O)CC2=O,3.1363,70.11,-0.248,-0.0338,0.2142,0.123497,30.307,-437.91031,-437.90229,-437.901346,-437.942865,9
69219,CC12NC1C(=O)NC2=N,1.8056,71.93,-0.2504,-0.0223,0.2281,0.125888,29.911,-434.09653,-434.088756,-434.087812,-434.12863,9
69220,CC12NC1C(=O)NC2=O,2.9616,66.55,-0.2601,-0.0358,0.2243,0.113631,28.956,-453.997365,-453.9897,-453.988756,-454.029473,9
69221,CC12NC1C(=O)OC2=N,3.7139,67.48,-0.2669,-0.0314,0.2355,0.113165,28.783,-453.971164,-453.963563,-453.962619,-454.003197,9
69222,CC12OC1C(=N)NC2=N,2.4136,74.21,-0.2526,-0.0222,0.2304,0.125049,30.367,-434.077238,-434.06932,-434.068376,-434.10946,9
69223,CC12OC1C(=N)NC2=O,1.5047,68.67,-0.2641,-0.0359,0.2282,0.112912,29.327,-453.978339,-453.970562,-453.969618,-454.010543,9
69224,CC12OC1C(=N)OC2=O,2.4887,64.2,-0.2833,-0.0454,0.2379,0.100232,28.151,-473.852158,-473.844579,-473.843634,-473.884264,9
69225,CC12OC1C(=O)CC2=O,1.6584,66.27,-0.2582,-0.0462,0.212,0.1106,29.639,-457.791291,-457.783298,-457.782354,-457.823966,9
69226,CC12OC1C(=O)NC2=N,1.824,68.26,-0.2641,-0.0366,0.2275,0.112944,29.297,-453.977838,-453.970099,-453.969155,-454.009983,9
69227,CC12OC1C(=O)NC2=O,1.9312,62.86,-0.2746,-0.051,0.2236,0.100675,28.353,-473.877395,-473.869763,-473.868819,-473.909554,9
69228,CC12OC1C(=O)OC2=N,2.6634,63.84,-0.2837,-0.0467,0.237,0.100248,28.132,-473.851799,-473.844247,-473.843303,-473.883865,9
69229,NC12CC1C(=N)OC2=O,2.0499,67.82,-0.2618,-0.026,0.2358,0.113994,29.075,-453.981175,-453.97361,-453.972665,-454.013092,9
69230,NC12CC1C(=O)NC2=O,1.6259,66.53,-0.2541,-0.0312,0.2229,0.114518,29.178,-454.007395,-453.999806,-453.998862,-454.039334,9
69231,NC12CC1C(=O)OC2=N,2.517,67.53,-0.2674,-0.0262,0.2412,0.114007,29.051,-453.981746,-453.974179,-453.973235,-454.013688,9
69232,OC12CC1C(=N)NC2=O,1.4789,68.66,-0.2601,-0.0254,0.2347,0.113553,29.508,-453.9815,-453.97386,-453.972916,-454.013484,9
69233,OC12CC1C(=N)OC2=O,1.6901,64.26,-0.2767,-0.0331,0.2435,0.100689,28.477,-473.856114,-473.848549,-473.847605,-473.888252,9
69234,OC12CC1C(=O)CC2=O,1.9979,67.37,-0.2524,-0.0392,0.2131,0.111596,29.542,-457.796701,-457.789041,-457.788097,-457.828804,9
69235,OC12CC1C(=O)NC2=N,1.9071,68.39,-0.2515,-0.0254,0.2261,0.113643,29.437,-453.983222,-453.975668,-453.974724,-454.01508,9
69236,OC12CC1C(=O)NC2=O,1.3115,63.02,-0.2617,-0.0391,0.2226,0.101359,28.501,-473.883184,-473.875703,-473.874758,-473.915099,9
69237,OC12CC1C(=O)OC2=N,1.6505,64.15,-0.2667,-0.0339,0.2329,0.100825,28.406,-473.857959,-473.850497,-473.849553,-473.889878,9
69238,CC12CC1C(=O)CC=C2,3.178,81.64,-0.2256,-0.0106,0.215,0.159684,31.964,-385.920568,-385.912451,-385.911506,-385.953023,9
69239,CC12CC1C(=O)NC=C2,3.2079,78.74,-0.2101,0.0008,0.2109,0.149362,31.183,-401.995801,-401.987937,-401.986993,-402.02783,9
69240,CC12CC1C(=O)NC=N2,1.6027,74.81,-0.2385,-0.014,0.2245,0.137836,29.938,-418.055797,-418.048175,-418.047231,-418.087639,9
69241,CC12CC1C(=O)OC=N2,2.8347,70.5,-0.2611,-0.021,0.24,0.124857,28.997,-437.925911,-437.918394,-437.917449,-437.957798,9
69242,CC12CN1C(=O)CC=C2,3.6661,78.08,-0.2366,-0.0016,0.235,0.148293,30.842,-401.968878,-401.960974,-401.96003,-402.001034,9
69243,CC12CN1C(=O)NC=C2,3.9725,75.13,-0.2179,-0.0068,0.2112,0.137196,30.464,-418.034582,-418.026719,-418.025775,-418.066888,9
69244,CC12NC1C(=O)CC=C2,3.1011,77.9,-0.2277,-0.0182,0.2096,0.14817,31.184,-401.960246,-401.952295,-401.951351,-401.992501,9
69245,CC12NC1C(=O)NC=C2,3.2509,75.3,-0.2164,-0.0083,0.2082,0.137831,30.382,-418.034598,-418.02688,-418.025936,-418.066516,9
69246,CC12OC1C(=O)CC=C2,2.795,74.11,-0.2417,-0.0319,0.2098,0.135275,30.536,-421.844054,-421.83615,-421.835206,-421.87633,9
69247,CC12OC1C(=O)NC=C2,3.6219,71.74,-0.2276,-0.0209,0.2067,0.125,29.672,-437.91951,-437.911865,-437.910921,-437.951422,9
69248,OC12CC1C(=O)CC=C2,4.1362,74.08,-0.2285,-0.0155,0.213,0.135679,30.97,-421.841963,-421.834068,-421.833123,-421.874221,9
69249,OC12CC1C(=O)NC=C2,3.1024,71.74,-0.2158,-0.0052,0.2106,0.125797,29.871,-437.920039,-437.912567,-437.911622,-437.951688,9
69250,CC12CC1C(=N)OCC2,3.3619,80.98,-0.2495,0.0222,0.2717,0.172586,32.349,-403.161783,-403.15353,-403.152586,-403.194591,9
69251,CC12CC1C(=N)OCO2,2.3743,73.78,-0.2583,0.0135,0.2718,0.148385,30.879,-439.088043,-439.080081,-439.079136,-439.120467,9
69252,CC12CC1C(=O)CCC2,3.435,82.9,-0.2292,-0.0047,0.2244,0.18389,33.241,-387.124084,-387.115703,-387.114759,-387.156765,9
69253,CC12CC1C(=O)CCO2,2.1929,76.36,-0.2362,-0.0146,0.2216,0.159252,32.024,-423.043726,-423.035504,-423.034559,-423.076369,9
69254,CC12CC1C(=O)CNC2,3.1322,79.45,-0.2117,-0.0103,0.2014,0.172701,32.608,-403.15912,-403.150829,-403.149885,-403.191758,9
69255,CC12CC1C(=O)COC2,3.4254,75.96,-0.2294,-0.0167,0.2127,0.159625,31.763,-423.036037,-423.027816,-423.026871,-423.068806,9
69256,CC12CC1C(=O)NCC2,4.0732,79.59,-0.2322,0.0319,0.2641,0.173221,32.627,-403.194243,-403.185995,-403.18505,-403.226694,9
69257,CC12CC1C(=O)OCC2,4.6744,75.43,-0.253,0.0086,0.2616,0.16031,31.468,-423.062897,-423.054771,-423.053826,-423.095596,9
69258,CC12CC1C(=O)OCO2,3.9306,68.36,-0.2623,-0.0011,0.2612,0.136142,29.973,-458.988749,-458.980916,-458.979971,-459.021086,9
69259,CC12CCCC(=O)C1N2,3.5137,79.65,-0.2405,-0.0196,0.2209,0.172523,32.403,-403.166155,-403.157912,-403.156968,-403.198735,9
69260,CC12CCCC(=O)C1O2,3.2866,75.71,-0.2415,-0.0248,0.2168,0.159569,31.823,-423.052087,-423.043878,-423.042934,-423.08468,9
69261,CC12CCNC(=O)C1N2,4.4285,76.19,-0.2431,0.0146,0.2578,0.16175,31.844,-419.23579,-419.227634,-419.22669,-419.26824,9
69262,CC12CCNC(=O)C1O2,4.1159,72.39,-0.243,0.0089,0.2519,0.14886,31.24,-439.121657,-439.113578,-439.112634,-439.154027,9
69263,CC12CCOC(=N)C1N2,3.726,77.7,-0.2505,0.0062,0.2567,0.161329,31.478,-419.204477,-419.196377,-419.195433,-419.237045,9
69264,CC12CCOC(=N)C1O2,3.9313,73.87,-0.2643,0.0003,0.2647,0.148266,30.93,-439.088043,-439.07999,-439.079046,-439.120582,9
69265,CC12CCOC(=O)C1N2,4.5785,72.17,-0.2623,-0.009,0.2534,0.148903,30.663,-439.103628,-439.095593,-439.094649,-439.136349,9
69266,CC12CCOC(=O)C1O2,5.0889,68.35,-0.2639,-0.0146,0.2493,0.135946,30.088,-458.986216,-458.978253,-458.977309,-459.018779,9
69267,CC12CN1C(=O)CCC2,4.0415,79.2,-0.2377,0.0066,0.2442,0.172221,32.297,-403.173223,-403.165,-403.164056,-403.205726,9
69268,CC12CN1C(=O)CNC2,3.5647,76.03,-0.2209,0.0011,0.2221,0.161019,31.66,-419.20861,-419.200488,-419.199544,-419.241039,9
69269,CC12CN1C(=O)COC2,3.7783,72.68,-0.2382,-0.0095,0.2287,0.147978,30.821,-439.085498,-439.077441,-439.076497,-439.118054,9
69270,CC12CN1C(=O)NCC2,4.6887,75.81,-0.2392,0.0457,0.2848,0.161363,31.732,-419.237095,-419.228999,-419.228054,-419.269388,9
69271,CC12CN1C(=O)OCC2,5.4398,72.27,-0.2558,0.0113,0.2671,0.148298,30.677,-439.104128,-439.096113,-439.095169,-439.136741,9
69272,CC12CNCC(=O)C1N2,2.7976,76.13,-0.2219,-0.0255,0.1964,0.161274,31.803,-419.200473,-419.192305,-419.191361,-419.233027,9
69273,CC12CNCC(=O)C1O2,3.023,72.41,-0.2235,-0.03,0.1935,0.148326,31.248,-439.085898,-439.07777,-439.076826,-439.11843,9
69274,CC12COCC(=O)C1N2,2.867,72.8,-0.2412,-0.0318,0.2093,0.148275,30.919,-439.076602,-439.068542,-439.067598,-439.109125,9
69275,CC12COCC(=O)C1O2,2.9517,68.91,-0.2428,-0.0369,0.2059,0.135294,30.405,-458.961453,-458.953405,-458.952461,-458.994014,9
69276,OC12CC1C(=N)OCC2,3.8806,73.78,-0.25,0.0185,0.2685,0.148717,31.292,-439.084742,-439.076737,-439.075792,-439.117369,9
69277,OC12CC1C(=O)CCC2,4.2721,75.63,-0.2319,-0.0087,0.2232,0.159974,32.208,-423.047064,-423.038906,-423.037962,-423.079595,9
69278,OC12CC1C(=O)CNC2,2.974,72.49,-0.2149,-0.0133,0.2017,0.14842,31.804,-439.080854,-439.072537,-439.071593,-439.113881,9
69279,OC12CC1C(=O)COC2,3.5539,68.93,-0.2319,-0.0202,0.2117,0.135378,30.936,-458.956365,-458.948153,-458.947209,-458.989391,9
69280,OC12CC1C(=O)NCC2,5.0099,72.34,-0.235,0.0259,0.2609,0.14943,31.523,-439.116862,-439.108889,-439.107945,-439.149055,9
69281,OC12CC1C(=O)OCC2,5.0242,68.34,-0.2552,0.0048,0.26,0.136427,30.397,-458.985676,-458.977801,-458.976857,-459.018224,9
69282,CC12CC1C(=CC2)C#C,0.9015,91.32,-0.2184,-0.0167,0.2017,0.158639,33.48,-348.73261,-348.724153,-348.723209,-348.765186,9
69283,CC12CC1C(=CC2)C#N,4.7495,84.56,-0.2494,-0.0413,0.2081,0.148522,31.259,-364.838744,-364.830681,-364.829737,-364.871135,9
69284,CC12CC=C(C#C)C1N2,1.5595,87.55,-0.2235,-0.0281,0.1954,0.147289,32.66,-364.775956,-364.767617,-364.766673,-364.808489,9
69285,CC12CC=C(C#C)C1O2,1.9438,83.85,-0.2306,-0.0299,0.2007,0.134277,32.098,-384.658414,-384.650128,-384.649184,-384.690936,9
69286,CC12CC=C(C#N)C1N2,4.5564,80.86,-0.2499,-0.0531,0.1967,0.137102,30.465,-380.880938,-380.872989,-380.872045,-380.913284,9
69287,CC12CC=C(C#N)C1O2,4.9882,77.14,-0.266,-0.0552,0.2107,0.124119,29.887,-400.763341,-400.755447,-400.754503,-400.795674,9
69288,CC12CN1C(=NC2)C#C,1.8929,82.42,-0.2424,-0.037,0.2053,0.135455,31.446,-380.825918,-380.817754,-380.816809,-380.858344,9
69289,CC12CN1C(=NC2)C#N,5.5021,76.09,-0.2661,-0.0636,0.2025,0.125089,29.453,-396.92738,-396.91957,-396.918626,-396.959616,9
69290,OC12CC1C(=CC2)C#C,1.7117,83.92,-0.2218,-0.0199,0.2019,0.134882,32.387,-384.654632,-384.646457,-384.645512,-384.686937,9
69291,OC12CC1C(=CC2)C#N,5.1988,77.28,-0.2528,-0.0446,0.2082,0.12472,30.175,-400.760365,-400.752578,-400.751634,-400.792488,9
69292,CC12CC1C(C#C)C2=O,3.146,80.27,-0.2348,-0.0142,0.2206,0.133689,32.832,-384.652269,-384.643498,-384.642553,-384.685659,9
69293,CC12CC1C(C#N)C2=O,5.2847,74.98,-0.2622,-0.0332,0.229,0.123456,30.71,-400.758992,-400.750605,-400.74966,-400.792177,9
69294,CC12CN1C(C#C)C2=O,2.062,77.19,-0.2402,-0.0279,0.2123,0.121858,31.964,-400.689047,-400.680415,-400.679471,-400.722305,9
69295,CC12CN1C(C#N)C2=O,4.0874,71.86,-0.2665,-0.0483,0.2183,0.111504,29.919,-416.793214,-416.784948,-416.784003,-416.826276,9
69296,CC12NC1C(C#C)C2=O,3.8842,77.05,-0.2321,-0.0231,0.209,0.121937,32.188,-400.684802,-400.676134,-400.675189,-400.718112,9
69297,CC12OC1C(C#C)C2=O,2.8842,73.23,-0.2388,-0.0346,0.2042,0.109108,31.482,-420.568164,-420.55956,-420.558616,-420.60151,9
69298,OC12CC1C(C#C)C2=O,3.0992,72.78,-0.2349,-0.0202,0.2148,0.109882,31.723,-420.571469,-420.562995,-420.562051,-420.604522,9
69299,CC1(C)C2CC2(O)C1=O,2.4553,76.61,-0.2385,-0.0106,0.2279,0.156869,35.213,-423.021177,-423.01191,-423.010966,-423.05464,9
69300,CC1(O)C2CC2(O)C1=O,1.8021,69.89,-0.2456,-0.0161,0.2296,0.133374,33.789,-458.947831,-458.938985,-458.938041,-458.980892,9
69301,CC12CC1C(C)(C)C2=O,2.9633,83.43,-0.2295,-0.005,0.2245,0.180239,36.603,-387.098901,-387.089174,-387.08823,-387.132801,9
69302,CC12CC1C(C)(O)C2=O,2.0591,76.35,-0.225,-0.0111,0.2138,0.156608,35.426,-423.026157,-423.016683,-423.015738,-423.059888,9
69303,CC12CN1C(C)(C)C2=O,1.8466,80.11,-0.2339,-0.0176,0.2164,0.168271,35.896,-403.139479,-403.129829,-403.128885,-403.173397,9
69304,CC12NC1C(C)(C)C2=O,3.5234,80.05,-0.2278,-0.0125,0.2153,0.168551,35.955,-403.135031,-403.125418,-403.124474,-403.168826,9
69305,CC12NC1C(C)(O)C2=O,3.0886,72.86,-0.2263,-0.0214,0.2048,0.144363,35.041,-439.056601,-439.046975,-439.046031,-439.090783,9
69306,CC12OC1C(C)(C)C2=O,2.705,76.07,-0.234,-0.0234,0.2106,0.15569,35.308,-423.018825,-423.009255,-423.008311,-423.052667,9
69307,CC12OC1C(C)(O)C2=O,2.6806,68.96,-0.232,-0.0313,0.2007,0.131655,34.308,-458.939932,-458.930427,-458.929483,-458.973966,9
69308,CC1(C)C=CC2(O)CC12,1.2259,83.46,-0.2276,0.0195,0.2471,0.181294,36.079,-387.088893,-387.079894,-387.07895,-387.121582,9
69309,CC1(O)C=CC2(O)CC12,2.4291,76.45,-0.2336,0.0087,0.2423,0.157298,35.116,-423.014604,-423.005721,-423.004777,-423.047285,9
69310,CC12CC1C(C)(C)C=C2,0.1918,91.02,-0.2238,0.0239,0.2476,0.204962,37.204,-351.167314,-351.158027,-351.157082,-351.200281,9
69311,CC12CC1C(C)(O)C=C2,1.2456,83.92,-0.2277,0.0147,0.2424,0.181219,36.101,-387.093192,-387.084119,-387.083175,-387.126048,9
69312,CC12NC1C(C)(C)C=C2,1.5493,87.49,-0.2263,0.0187,0.245,0.193572,36.382,-367.208661,-367.19953,-367.198586,-367.241512,9
69313,CC12NC1C(C)(O)C=C2,2.7082,79.91,-0.2309,0.0076,0.2384,0.170359,34.8,-403.138999,-403.130278,-403.129334,-403.171563,9
69314,CC12OC1C(C)(C)C=C2,1.7559,83.38,-0.2411,0.0061,0.2472,0.180734,35.758,-387.094875,-387.085778,-387.084834,-387.127778,9
69315,CC12OC1C(C)(O)C=C2,3.0655,76.22,-0.2463,-0.0024,0.2439,0.156771,34.764,-423.015456,-423.006491,-423.005547,-423.048341,9
69316,CC1(C)CCC2(O)CC12,1.2124,84.64,-0.2492,0.0815,0.3307,0.205485,37.338,-388.300162,-388.290975,-388.290031,-388.332956,9
69317,CC1(C)OCC2(O)CC12,1.2021,77.89,-0.2467,0.0728,0.3194,0.181013,36.061,-424.225502,-424.216411,-424.215466,-424.258335,9
69318,CC1(O)CCC2(O)CC12,2.3764,77.78,-0.2504,0.0714,0.3218,0.18153,36.333,-424.228167,-424.219151,-424.218207,-424.260894,9
69319,CC12CC1C(C)(C)CC2,0.1519,91.96,-0.2526,0.0804,0.333,0.229096,38.472,-352.377119,-352.367643,-352.366699,-352.410175,9
69320,CC12CC1C(C)(C)CO2,1.2661,84.81,-0.2237,0.0835,0.3072,0.204802,37.125,-388.296149,-388.286808,-388.285864,-388.329242,9
69321,CC12CC1C(C)(C)OC2,1.4773,85.17,-0.2434,0.0846,0.3281,0.204689,37.171,-388.304103,-388.294713,-388.293769,-388.337235,9
69322,CC12CC1C(C)(O)CC2,1.4118,84.92,-0.2516,0.0742,0.3259,0.205349,37.393,-388.304674,-388.295384,-388.29444,-388.337679,9
69323,CC12CC1C(C)(O)CO2,1.2805,77.85,-0.2273,0.0688,0.2961,0.181035,36.038,-424.22223,-424.213096,-424.212152,-424.25524,9
69324,CC12CCC(C)(C)C1O2,1.7398,84.7,-0.2496,0.0821,0.3317,0.204596,37.23,-388.309297,-388.299845,-388.2989,-388.34256,9
69325,CC12CCC(C)(O)C1N2,2.9083,81.19,-0.2389,0.0668,0.3057,0.193895,36.62,-404.349372,-404.34015,-404.339206,-404.382437,9
69326,CC12CCC(C)(O)C1O2,2.9465,77.6,-0.2503,0.0704,0.3207,0.180944,36.079,-424.233868,-424.224665,-424.22372,-424.266923,9
69327,CC12COC(C)(C)C1N2,1.3096,81.41,-0.2419,0.0814,0.3233,0.193433,36.289,-404.349017,-404.339741,-404.338797,-404.382128,9
69328,CC12COC(C)(C)C1O2,2.2804,78.1,-0.2482,0.0864,0.3345,0.180261,35.817,-424.231234,-424.221923,-424.220979,-424.264529,9
69329,CC1(CC2(O)CC12)C#C,1.7312,81.71,-0.2478,0.055,0.3028,0.156541,35.845,-385.823808,-385.814659,-385.813715,-385.856957,9
69330,CC1(CC2(O)CC12)C#N,5.1845,76.26,-0.2706,0.0366,0.3072,0.146439,33.651,-401.932339,-401.923571,-401.922627,-401.965292,9
69331,CC12CC(C)(C#C)C1N2,1.4614,85.6,-0.2466,0.0459,0.2925,0.169033,35.959,-365.949034,-365.939784,-365.93884,-365.982352,9
69332,CC12CC(C)(C#C)C1O2,2.2078,82.11,-0.2431,0.0488,0.2919,0.155921,35.53,-385.828559,-385.819324,-385.81838,-385.861913,9
69333,CC12CC(C)(C#N)C1N2,4.1797,80.12,-0.2666,0.0267,0.2933,0.158809,33.844,-382.057093,-382.048198,-382.047254,-382.090261,9
69334,CC12CC(C)(C#N)C1O2,5.4745,76.64,-0.2672,0.029,0.2962,0.145765,33.375,-401.936886,-401.928023,-401.927078,-401.970057,9
69335,CC12CC(N)(C#N)C1N2,3.2376,76.87,-0.2672,0.0186,0.2859,0.147809,33.44,-398.100675,-398.091874,-398.09093,-398.133797,9
69336,CC12CC(N)(C#N)C1O2,4.4797,73.29,-0.267,0.0235,0.2905,0.134886,32.91,-417.980655,-417.971914,-417.97097,-418.01374,9
69337,CC12CC(O)(C#C)C1N2,2.1146,78.64,-0.2466,0.0228,0.2694,0.145151,34.834,-401.872152,-401.863107,-401.862163,-401.905377,9
69338,CC12CC(O)(C#C)C1O2,1.6734,75.14,-0.2477,0.0268,0.2745,0.132082,34.394,-421.751941,-421.742903,-421.741959,-421.785213,9
69339,CC12CC(O)(C#N)C1N2,3.6402,73.29,-0.2682,0.0025,0.2707,0.134772,32.786,-417.97796,-417.969279,-417.968335,-418.011006,9
69340,CC12CC(O)(C#N)C1O2,4.6506,69.76,-0.2723,0.0063,0.2785,0.121792,32.295,-437.857815,-437.849168,-437.848224,-437.890854,9
69341,CC12CC1C(C)(C2)C#C,0.6926,88.99,-0.2441,0.0572,0.3013,0.180288,36.927,-349.902191,-349.892783,-349.891839,-349.935573,9
69342,CC12CC1C(C)(C2)C#N,4.0506,83.52,-0.2662,0.0389,0.3052,0.17023,34.728,-366.011297,-366.002277,-366.001333,-366.044478,9
69343,CC12CC1C(C)(N2)C#N,4.7861,80.1,-0.2458,0.0297,0.2755,0.158513,34.22,-382.049605,-382.040706,-382.039762,-382.082649,9
69344,CC12CC1C(C)(O2)C#C,1.56,81.8,-0.2357,0.0318,0.2675,0.155821,35.614,-385.823503,-385.8143,-385.813356,-385.85675,9
69345,CC12CC1C(C)(O2)C#N,4.0906,76.47,-0.2571,0.0127,0.2697,0.145537,33.55,-401.930208,-401.921355,-401.92041,-401.963285,9
69346,CC12CC1C(N)(C2)C#N,2.9968,80.41,-0.2634,0.0296,0.293,0.159352,34.24,-382.056753,-382.047852,-382.046908,-382.089876,9
69347,CC12CC1C(O)(C2)C#C,1.2418,82.06,-0.2495,0.0349,0.2844,0.156651,35.67,-385.828723,-385.819574,-385.81863,-385.861976,9
69348,CC12CC1C(O)(C2)C#N,3.4179,76.69,-0.2716,0.0153,0.2869,0.146443,33.527,-401.935607,-401.926847,-401.925903,-401.968654,9
69349,CC12CN1C(C)(C2)C#C,1.8031,85.37,-0.2314,0.0447,0.2761,0.16839,36.203,-365.940615,-365.931322,-365.930378,-365.973899,9
69350,CC12CN1C(C)(C2)C#N,4.8596,79.92,-0.2509,0.0255,0.2764,0.158208,34.082,-382.048371,-382.039437,-382.038493,-382.081486,9
69351,NC1(CC2(O)CC12)C#N,4.1537,73.1,-0.2673,0.0277,0.295,0.135652,33.111,-417.978013,-417.969402,-417.968458,-418.010849,9
69352,OC12CC1C(O)(C2)C#C,1.3912,74.75,-0.2537,0.0328,0.2866,0.132974,34.537,-421.749996,-421.741134,-421.74019,-421.782962,9
69353,OC12CC1C(O)(C2)C#N,4.4697,69.42,-0.2757,0.0129,0.2886,0.122699,32.416,-437.856297,-437.847811,-437.846867,-437.889077,9
69354,CC1(CC2(O)CC12)C=O,3.6093,76.12,-0.2443,-0.0187,0.2256,0.156827,34.461,-423.004562,-422.995491,-422.994547,-423.038074,9
69355,CC12CC(C)(C=O)C1N2,2.9519,79.79,-0.2454,-0.0298,0.2156,0.169077,34.771,-403.128592,-403.119397,-403.118453,-403.162067,9
69356,CC12CC(C)(C=O)C1O2,3.5106,76.33,-0.2377,-0.0219,0.2158,0.15608,34.329,-423.00877,-422.99956,-422.998616,-423.042512,9
69357,CC12CC(O)(C=O)C1N2,2.9794,72.54,-0.2512,-0.0376,0.2136,0.145368,33.63,-439.05278,-439.043893,-439.042948,-439.08591,9
69358,CC12CC(O)(C=O)C1O2,2.2212,69.82,-0.2539,-0.0402,0.2137,0.132897,32.545,-458.938466,-458.929856,-458.928912,-458.971521,9
69359,CC12CC1C(C)(C2)C=O,2.3184,83.4,-0.2477,-0.0204,0.2273,0.180373,35.595,-387.082124,-387.072771,-387.071827,-387.115929,9
69360,CC12CC1C(C)(O2)C=O,2.8756,76.42,-0.2378,-0.0303,0.2075,0.155853,34.445,-423.004729,-422.995496,-422.994552,-423.038673,9
69361,CC12CC1C(O)(C2)C=O,2.6929,76.91,-0.2617,-0.035,0.2268,0.157359,33.829,-423.014695,-423.005891,-423.004947,-423.047958,9
69362,CC12CN1C(C)(C2)C=O,2.6835,79.54,-0.24,-0.0233,0.2167,0.168532,34.914,-403.122811,-403.113551,-403.112606,-403.156615,9
69363,OC12CC1C(O)(C2)C=O,2.5814,69.45,-0.2594,-0.037,0.2224,0.133569,32.763,-458.936153,-458.927586,-458.926641,-458.969242,9
69364,CC12CC(C1N2)N1CC1,1.8107,84.21,-0.2352,0.0872,0.3223,0.182775,33.257,-383.199173,-383.190572,-383.189628,-383.232553,9
69365,CC12CC(C1O2)N1CC1,1.4443,80.37,-0.2374,0.0881,0.3255,0.169764,32.803,-403.080779,-403.072206,-403.071261,-403.114192,9
69366,CC12CC(C3CC3)C1O2,1.7128,83.6,-0.2407,0.0921,0.3328,0.18177,33.753,-387.046946,-387.038198,-387.037254,-387.080476,9
69367,CC12CC(C3CO3)C1N2,2.9073,78.85,-0.2452,0.0906,0.3358,0.171186,32.306,-403.088002,-403.079597,-403.078653,-403.121001,9
69368,CC12CC(C3CO3)C1O2,2.2887,76.27,-0.2465,0.0801,0.3266,0.157836,32.011,-422.968782,-422.96027,-422.959326,-423.002274,9
69369,CC12CC1C(C2)C1CC1,0.3262,90.88,-0.2415,0.0927,0.3342,0.205909,35.153,-351.120134,-351.111186,-351.110242,-351.153878,9
69370,CC12CC1C(C2)C1CO1,1.3212,82.73,-0.2464,0.0943,0.3407,0.182313,33.173,-387.042429,-387.03388,-387.032936,-387.075683,9
69371,CC12CC1C(C2)N1CC1,0.6898,88.02,-0.2284,0.0911,0.3195,0.194131,34.104,-367.155364,-367.146634,-367.14569,-367.18881,9
69372,CC12CC1C(O2)C1CC1,1.5491,83.82,-0.2263,0.088,0.3143,0.181774,33.772,-387.042832,-387.034115,-387.033171,-387.076353,9
69373,CC12CC1C(O2)C1CN1,1.8145,78.99,-0.2394,0.0709,0.3104,0.170852,32.564,-403.083655,-403.075188,-403.074244,-403.116863,9
69374,CC12CC1C(O2)C1CO1,1.1955,75.47,-0.2347,0.0785,0.3132,0.158114,31.736,-422.964573,-422.956295,-422.95535,-422.997454,9
69375,CC12CN1C(C2)C1CN1,2.1523,83.57,-0.2329,0.0762,0.3092,0.183196,33.297,-383.201054,-383.192412,-383.191468,-383.234591,9
69376,CC12CN1C(C2)C1CO1,2.3295,79.09,-0.2323,0.0846,0.317,0.170565,32.388,-403.083931,-403.075499,-403.074554,-403.117112,9
69377,OC12CC1C(C2)C1CC1,1.0831,83.51,-0.2466,0.0836,0.3302,0.182349,33.991,-387.042782,-387.034137,-387.033192,-387.0762,9
69378,OC12CC1C(C2)C1CO1,2.5675,75.59,-0.2506,0.0831,0.3337,0.158495,32.113,-422.964389,-422.956075,-422.955131,-422.997462,9
69379,OC12CC1C(C2)N1CC1,1.3755,79.52,-0.2246,0.0809,0.3054,0.170769,32.936,-403.075066,-403.066723,-403.065779,-403.10789,9
69380,CC12CC1C(C=O)=CC2,3.4898,84.2,-0.2439,-0.0539,0.19,0.15904,32.007,-385.911818,-385.903508,-385.902564,-385.944578,9
69381,CC12CC1C(C=O)=CN2,5.7014,83.42,-0.2019,-0.0257,0.1761,0.147528,32.148,-401.966638,-401.958159,-401.957215,-401.999529,9
69382,CC12CC=C(C=O)C1N2,4.1238,80.4,-0.242,-0.0633,0.1788,0.147646,31.213,-401.954213,-401.946009,-401.945065,-401.986947,9
69383,CC12CC=C(C=O)C1O2,4.128,76.6,-0.2526,-0.0639,0.1887,0.134646,30.662,-421.837084,-421.828923,-421.827979,-421.869812,9
69384,CC12CN1C(C=O)=NC2,3.6432,75.1,-0.2527,-0.0738,0.179,0.135689,30.227,-418.002938,-417.994836,-417.993891,-418.035667,9
69385,OC12CC1C(C=O)=CC2,4.1362,76.93,-0.2472,-0.0565,0.1907,0.135255,30.934,-421.833736,-421.825696,-421.824752,-421.866235,9
69386,CC12CC1N(C=N)C2=O,5.3082,77.6,-0.2394,-0.0157,0.2237,0.135257,31.423,-418.003219,-417.994569,-417.993624,-418.036779,9
69387,CC12CC1N(C=O)C2=N,4.6876,76.82,-0.2517,-0.0185,0.2332,0.135369,31.251,-418.006313,-417.997784,-417.996839,-418.039645,9
69388,CC12CC1N(C=O)C2=O,6.0282,72.56,-0.2562,-0.0315,0.2247,0.122869,30.464,-437.902722,-437.894245,-437.893301,-437.936135,9
69389,NC12CC1N(C=O)C2=N,3.7445,73.39,-0.2436,-0.0197,0.224,0.124656,30.809,-434.051144,-434.042839,-434.041895,-434.084161,9
69390,NC12CC1N(C=O)C2=O,5.2048,69.11,-0.2449,-0.0328,0.2121,0.112156,30.029,-453.947134,-453.938902,-453.937958,-453.980197,9
69391,OC12CC1N(C=N)C2=N,3.7238,74.31,-0.23,-0.0109,0.2191,0.124122,31.01,-434.02682,-434.018508,-434.017563,-434.059799,9
69392,OC12CC1N(C=N)C2=O,4.8878,70.05,-0.2406,-0.0219,0.2186,0.111531,30.269,-453.920939,-453.912627,-453.911683,-453.954089,9
69393,OC12CC1N(C=O)C2=N,3.7159,69.77,-0.2488,-0.0261,0.2227,0.111721,30.021,-453.926047,-453.917886,-453.916942,-453.959015,9
69394,OC12CC1N(C=O)C2=O,5.5775,65.16,-0.2567,-0.0377,0.219,0.099129,29.308,-473.820114,-473.811984,-473.81104,-473.853094,9
69395,CC12CC1C(C=O)C=C2,3.1563,82.16,-0.24,-0.0238,0.2162,0.158784,32.16,-385.89988,-385.891449,-385.890505,-385.933131,9
69396,CC12CC1N(C=O)C=C2,3.7968,81.59,-0.2124,-0.0088,0.2036,0.148024,31.163,-401.973833,-401.965741,-401.964797,-402.006354,9
69397,CC12CC1N(C=O)C=N2,3.5157,76.65,-0.2418,-0.0288,0.2131,0.136434,30.076,-418.033815,-418.025861,-418.024917,-418.066279,9
69398,CC12CN1C(C=O)C=C2,2.3125,77.26,-0.2281,-0.0285,0.1997,0.146334,31.463,-401.937124,-401.92871,-401.927765,-401.97064,9
69399,CC12NC1C(C=O)C=C2,3.947,78.6,-0.2311,-0.0245,0.2066,0.14733,31.361,-401.94108,-401.932807,-401.931863,-401.974145,9
69400,CC12OC1C(C=O)C=C2,3.4112,74.56,-0.2436,-0.0344,0.2093,0.134403,30.744,-421.825891,-421.817654,-421.81671,-421.859009,9
69401,OC12CC1C(C=O)C=C2,1.7569,73.36,-0.2406,-0.0194,0.2212,0.134875,30.997,-421.821044,-421.81287,-421.811926,-421.854038,9
69402,OC12CC1N(C=O)C=C2,2.3908,74.19,-0.2231,-0.0174,0.2058,0.124543,29.814,-437.897077,-437.88942,-437.888476,-437.929137,9
69403,CC12CC1C(C=C2)C#C,0.7791,86.79,-0.2343,0.0126,0.2469,0.158574,33.422,-348.721029,-348.712556,-348.711612,-348.753776,9
69404,CC12CC1C(C=C2)C#N,4.2418,81.28,-0.2521,-0.0062,0.2459,0.148455,31.246,-364.82972,-364.821657,-364.820713,-364.862211,9
69405,CC12CN1C(C=C2)C#C,1.6939,83.43,-0.2278,0.0036,0.2314,0.14651,32.633,-364.75746,-364.749131,-364.748187,-364.790068,9
69406,CC12CN1C(C=C2)C#N,5.0239,77.9,-0.2469,-0.0157,0.2312,0.136309,30.514,-380.865009,-380.857043,-380.856098,-380.897454,9
69407,CC12NC1C(C=C2)C#C,1.529,83.08,-0.2359,0.0076,0.2435,0.147119,32.608,-364.761605,-364.753297,-364.752353,-364.794219,9
69408,CC12NC1C(C=C2)C#N,3.7968,77.65,-0.2529,-0.0112,0.2417,0.136909,30.483,-380.869881,-380.861961,-380.861017,-380.90227,9
69409,CC12OC1C(C=C2)C#C,1.4789,78.96,-0.2473,-0.005,0.2423,0.134275,31.941,-384.646987,-384.638736,-384.637792,-384.679629,9
69410,CC12OC1C(C=C2)C#N,3.0624,73.65,-0.2683,-0.0243,0.2441,0.123993,29.861,-400.754147,-400.746272,-400.745328,-400.786574,9
69411,OC12CC1C(C=C2)C#C,1.8811,79.44,-0.2382,0.0086,0.2467,0.134843,32.301,-384.642022,-384.633846,-384.632902,-384.67446,9
69412,OC12CC1C(C=C2)C#N,5.381,73.98,-0.2561,-0.0104,0.2457,0.124661,30.146,-400.750102,-400.742313,-400.741368,-400.782331,9
69413,CC12CC(CC#C)C1O2,1.9149,81.54,-0.245,0.0576,0.3026,0.156789,34.323,-385.827332,-385.818246,-385.817302,-385.861258,9
69414,CC12CC(CC#N)C1N2,2.8556,80.23,-0.2642,0.0336,0.2977,0.159544,32.719,-382.052523,-382.043766,-382.042822,-382.086311,9
69415,CC12CC(CC#N)C1O2,4.2701,76.53,-0.2634,0.0372,0.3006,0.146613,32.162,-401.936391,-401.9277,-401.926755,-401.970126,9
69416,CC12CC1C(CC#C)C2,1.0019,88.94,-0.2425,0.0598,0.3023,0.181197,35.685,-349.899797,-349.890543,-349.889599,-349.933771,9
69417,CC12CC1C(CC#C)O2,1.4724,81.59,-0.2349,0.0501,0.285,0.156958,34.259,-385.821849,-385.81284,-385.811896,-385.855669,9
69418,CC12CC1C(CC#N)C2,4.3261,83.85,-0.2602,0.0395,0.2998,0.171063,33.527,-366.009047,-366.000183,-365.999238,-366.042835,9
69419,CC12CC1C(CC#N)O2,5.4989,76.94,-0.2489,0.035,0.284,0.146636,32.206,-401.928465,-401.919815,-401.91887,-401.962128,9
69420,CC12CC1N(CC#N)C2,4.6053,80.93,-0.2298,0.0258,0.2556,0.158789,32.815,-382.037377,-382.028582,-382.027638,-382.071153,9
69421,CC12CN1C(CC#N)C2,5.4384,80.13,-0.2428,0.0332,0.276,0.159137,32.833,-382.04658,-382.037803,-382.036858,-382.080348,9
69422,OC12CC1C(CC#C)C2,1.2178,81.25,-0.2468,0.0578,0.3046,0.157458,34.598,-385.821906,-385.812915,-385.811971,-385.855637,9
69423,OC12CC1C(CC#N)C2,4.1044,76.23,-0.2646,0.0373,0.302,0.1473,32.439,-401.930863,-401.922264,-401.92132,-401.964407,9
69424,OC12CC1N(CC#C)C2,2.1506,78.46,-0.2122,0.0448,0.257,0.145344,33.787,-401.850251,-401.841393,-401.840449,-401.883837,9
69425,OC12CC1N(CC#N)C2,3.516,73.33,-0.231,0.0219,0.2529,0.1352,31.543,-417.958636,-417.950238,-417.949294,-417.991997,9
69426,CC12CC1C(CC2)C#C,0.674,87.59,-0.2525,0.056,0.3085,0.182767,34.733,-349.931757,-349.923041,-349.922097,-349.964676,9
69427,CC12CC1C(CC2)C#N,4.0327,82.34,-0.2763,0.0372,0.3135,0.172628,32.592,-366.040991,-366.032656,-366.031711,-366.073718,9
69428,CC12CC1C(CO2)C#C,1.114,80.83,-0.2302,0.0498,0.28,0.158404,33.368,-385.849066,-385.840519,-385.839574,-385.881972,9
69429,CC12CC1C(CO2)C#N,3.9313,75.67,-0.2483,0.0303,0.2786,0.148191,31.245,-401.957074,-401.948908,-401.947964,-401.98977,9
69430,CC12CC1C(NC2)C#N,3.2159,79.25,-0.2456,0.0283,0.2739,0.161048,32.047,-382.08001,-382.07173,-382.070786,-382.112704,9
69431,CC12CC1C(OC2)C#C,1.7348,80.61,-0.2537,0.0377,0.2914,0.15867,33.131,-385.850949,-385.842446,-385.841502,-385.883774,9
69432,CC12CC1C(OC2)C#N,4.1629,75.46,-0.2787,0.0174,0.2962,0.148294,31.142,-401.958003,-401.94983,-401.948886,-401.990692,9
69433,CC12CCC(C#C)C1N2,1.7463,84.85,-0.2434,0.0493,0.2927,0.171166,34.055,-365.976699,-365.968005,-365.967061,-366.009698,9
69434,CC12CCC(C#C)C1O2,2.122,81.42,-0.2488,0.0539,0.3027,0.158268,33.462,-385.862261,-385.853623,-385.852679,-385.895226,9
69435,CC12CCC(C#N)C1N2,4.56,79.51,-0.2586,0.0296,0.2883,0.160963,31.94,-382.084796,-382.076479,-382.075535,-382.117597,9
69436,CC12CCC(C#N)C1O2,5.3152,76.06,-0.2747,0.0337,0.3085,0.148079,31.328,-401.970354,-401.96209,-401.961146,-402.003144,9
69437,CC12CN1C(CC2)C#C,1.7846,84.18,-0.2335,0.0476,0.2811,0.17078,33.959,-365.968579,-365.959983,-365.959039,-366.001429,9
69438,CC12CN1C(CC2)C#N,4.8251,78.96,-0.252,0.0282,0.2801,0.160502,31.897,-382.076747,-382.068504,-382.06756,-382.109429,9
69439,CC12CNC(C#N)C1N2,4.9493,76.36,-0.256,0.0227,0.2787,0.149528,31.24,-398.121741,-398.113566,-398.112622,-398.154355,9
69440,CC12CNC(C#N)C1O2,5.9452,72.87,-0.2465,0.0259,0.2724,0.136197,30.889,-418.001118,-417.992885,-417.991941,-418.033894,9
69441,CC12COC(C#C)C1N2,1.3754,78.08,-0.2501,0.0306,0.2807,0.147175,32.278,-401.893928,-401.885509,-401.884565,-401.926737,9
69442,CC12COC(C#C)C1O2,2.6244,74.67,-0.2531,0.034,0.2871,0.133921,31.832,-421.773884,-421.765436,-421.764492,-421.806838,9
69443,CC12COC(C#N)C1N2,4.7671,72.78,-0.2673,0.0091,0.2764,0.136822,30.274,-417.999159,-417.991087,-417.990143,-418.031795,9
69444,CC12COC(C#N)C1O2,5.9089,69.35,-0.2792,0.0124,0.2916,0.123641,29.782,-437.87943,-437.871333,-437.870389,-437.912235,9
69445,OC12CC1C(CC2)C#C,1.8446,80.48,-0.2497,0.0542,0.3039,0.159014,33.645,-385.853987,-385.845542,-385.844598,-385.886671,9
69446,OC12CC1C(CC2)C#N,5.1838,75.25,-0.2695,0.035,0.3045,0.148844,31.503,-401.962717,-401.954639,-401.953695,-401.995235,9
69447,OC12CC1C(NC2)C#N,4.345,72.16,-0.2495,0.0261,0.2756,0.137352,30.919,-418.000683,-417.992712,-417.991767,-418.03306,9
69448,OC12CC1C(OC2)C#C,1.6817,73.55,-0.2543,0.0354,0.2897,0.134935,32.02,-421.771406,-421.7632,-421.762256,-421.803943,9
69449,OC12CC1C(OC2)C#N,5.0425,68.44,-0.2783,0.0146,0.2929,0.124586,30.005,-437.87775,-437.86988,-437.868936,-437.910137,9
69450,CC12CC1C(CC2)C=O,3.0115,82.76,-0.2424,-0.0176,0.2248,0.182643,33.645,-387.109623,-387.100809,-387.099865,-387.1434,9
69451,CC12CC1C(CO2)C=O,2.3907,76.04,-0.2403,-0.0244,0.2159,0.158322,32.255,-423.027735,-423.019151,-423.018207,-423.061267,9
69452,CC12CC1C(OC2)C=O,3.0496,75.43,-0.2391,-0.0246,0.2145,0.158545,31.922,-423.029343,-423.020894,-423.01995,-423.062454,9
69453,CC12CC1N(CC2)C=O,4.242,81.49,-0.2238,0.0336,0.2574,0.171932,32.569,-403.177546,-403.169005,-403.168061,-403.210883,9
69454,CC12CCC(C=O)C1N2,2.8838,79.17,-0.2442,-0.0251,0.2191,0.171432,32.646,-403.155789,-403.147149,-403.146204,-403.189426,9
69455,CC12CCC(C=O)C1O2,3.3863,76.27,-0.2445,-0.0222,0.2223,0.158353,32.245,-423.041492,-423.032858,-423.031914,-423.075082,9
69456,CC12CN1C(CC2)C=O,2.621,78.6,-0.2402,-0.0231,0.2171,0.170804,32.699,-403.15098,-403.142434,-403.14149,-403.184252,9
69457,CC12CNC(C=O)C1O2,3.9851,72.94,-0.2294,-0.0227,0.2067,0.146524,31.852,-439.076368,-439.06774,-439.066796,-439.11007,9
69458,CC12COC(C=O)C1N2,3.4806,72.63,-0.2506,-0.0301,0.2205,0.147117,31.035,-439.072167,-439.063769,-439.062825,-439.105504,9
69459,CC12COC(C=O)C1O2,3.8514,69.06,-0.2508,-0.0303,0.2205,0.133813,30.805,-458.956049,-458.947536,-458.946592,-458.989748,9
69460,OC12CC1C(CC2)C=O,3.8894,75.52,-0.2429,-0.0189,0.224,0.158878,32.566,-423.032115,-423.023586,-423.022642,-423.065593,9
69461,OC12CC1C(OC2)C=O,3.4345,68.33,-0.242,-0.0255,0.2165,0.13487,30.785,-458.949637,-458.941493,-458.940549,-458.982433,9
69462,OC12CC1N(CC2)C=O,4.4939,74.16,-0.2269,0.0304,0.2573,0.148118,31.496,-439.099516,-439.091233,-439.090289,-439.132647,9
69463,CC12CC(CC=O)C1N2,2.2863,80.46,-0.2514,-0.0246,0.2268,0.169567,33.66,-403.121574,-403.112394,-403.11145,-403.156501,9
69464,CC12CC(CC=O)C1O2,3.3338,77.26,-0.2458,-0.0191,0.2266,0.156692,33.102,-423.004368,-422.995265,-422.994321,-423.039024,9
69465,CC12CC(NC=O)C1N2,2.6438,78.44,-0.2488,0.0263,0.275,0.159466,32.867,-419.195914,-419.186996,-419.186052,-419.230497,9
69466,CC12CC(NC=O)C1O2,3.0198,74.86,-0.2451,0.0294,0.2746,0.146705,32.12,-439.080789,-439.072044,-439.0711,-439.114911,9
69467,CC12CC(OC=N)C1N2,4.0182,79.37,-0.2532,0.0189,0.2721,0.158865,32.671,-419.166365,-419.157425,-419.156481,-419.200955,9
69468,CC12CC(OC=N)C1O2,5.0264,76.08,-0.2511,0.0224,0.2735,0.145618,32.246,-439.043889,-439.034948,-439.034004,-439.078744,9
69469,CC12CC(OC=O)C1N2,4.1297,74.91,-0.2642,0.0056,0.2698,0.146532,31.722,-439.069915,-439.061141,-439.060196,-439.10455,9
69470,CC12CC(OC=O)C1O2,5.3398,71.41,-0.261,0.0065,0.2675,0.133446,31.225,-458.947578,-458.93887,-458.937925,-458.981916,9
69471,CC12CC1C(C2)NC=O,4.048,82.25,-0.2436,0.033,0.2766,0.17086,33.658,-403.151323,-403.142327,-403.141383,-403.185857,9
69472,CC12CC1C(C2)OC=N,3.199,83.18,-0.249,0.0257,0.2747,0.169941,33.641,-403.120798,-403.111684,-403.11074,-403.155861,9
69473,CC12CC1C(C2)OC=O,4.0965,78.6,-0.2648,0.0104,0.2752,0.157771,32.625,-423.024687,-423.015788,-423.014844,-423.059604,9
69474,CC12CC1C(CC=O)C2,2.966,84.07,-0.2435,-0.0185,0.2251,0.181003,34.492,-387.077311,-387.068007,-387.067063,-387.112233,9
69475,CC12CC1C(CC=O)O2,3.8346,77.13,-0.2426,-0.0206,0.2221,0.156802,33.132,-422.998664,-422.989599,-422.988655,-423.03335,9
69476,CC12CC1N(CC=O)C2,3.1619,80.91,-0.2205,-0.0232,0.1974,0.168863,33.791,-403.109409,-403.100219,-403.099275,-403.144041,9
69477,CC12CN1C(CC=O)C2,3.7851,80.25,-0.2346,-0.0203,0.2144,0.169335,33.766,-403.116499,-403.107303,-403.106359,-403.15126,9
69478,OC12CC1C(C2)NC=O,3.5277,74.81,-0.2469,0.0315,0.2784,0.147093,32.576,-439.074161,-439.065419,-439.064475,-439.108467,9
69479,OC12CC1C(C2)OC=N,4.403,75.81,-0.2566,0.0232,0.2799,0.146286,32.511,-439.042775,-439.033977,-439.033033,-439.077115,9
69480,OC12CC1C(C2)OC=O,5.1608,71.29,-0.2682,0.0091,0.2773,0.134071,31.493,-458.94625,-458.937635,-458.93669,-458.980747,9
69481,OC12CC1C(CC=O)C2,2.0733,76.39,-0.2465,-0.0207,0.2259,0.157392,33.346,-422.999362,-422.990361,-422.989416,-423.033944,9
69482,OC12CC1N(CC=O)C2,2.9319,73.36,-0.2213,-0.0254,0.1958,0.145175,32.66,-439.030193,-439.021313,-439.020369,-439.064493,9
69483,CC12CC1C1(C)CC1C2,0.2945,88.73,-0.2334,0.0876,0.321,0.206443,35.347,-351.149576,-351.140945,-351.14,-351.181961,9
69484,CC12CC1C1(C)CC1O2,1.3712,81.72,-0.2263,0.0874,0.3137,0.181974,34.096,-387.069002,-387.060583,-387.059639,-387.10124,9
69485,CC12CC1C1(C)CN1C2,1.4166,85.21,-0.2153,0.0837,0.299,0.194723,34.487,-367.188468,-367.17997,-367.179026,-367.22077,9
69486,CC12CC1C1(C)OC1C2,1.8438,81.63,-0.2472,0.0867,0.3338,0.182325,33.784,-387.084566,-387.076191,-387.075247,-387.116773,9
69487,CC12CC1C1(O)CC1C2,1.0867,81.35,-0.2349,0.0837,0.3186,0.182744,34.224,-387.072235,-387.063909,-387.062964,-387.104324,9
69488,CC12CC1C1(O)CC1O2,1.9227,74.5,-0.2255,0.0753,0.3009,0.158105,33.023,-422.990753,-422.982608,-422.981664,-423.022736,9
69489,CC12CC3CC3(C)C1O2,1.6346,81.62,-0.2517,0.0924,0.3441,0.182343,33.836,-387.088284,-387.079806,-387.078862,-387.120659,9
69490,CC12CC1CC1(O)CC21,1.0576,81.46,-0.2377,0.0804,0.3181,0.1827,34.28,-387.073152,-387.064793,-387.063849,-387.105279,9
69491,CC12CC3CC3(O)C1N2,1.8601,77.89,-0.2376,0.077,0.3146,0.17166,33.224,-403.12585,-403.117638,-403.116694,-403.157914,9
69492,CC12CC3CC3(O)C1O2,1.5686,74.04,-0.2421,0.08,0.3221,0.158833,32.527,-423.011394,-423.003309,-423.002365,-423.043398,9
69493,CC12CC3NC3(C)C1N2,0.9082,81.35,-0.2383,0.082,0.3203,0.184006,33.536,-383.24711,-383.238742,-383.237798,-383.27937,9
69494,CC12CC3NC3(C)C1O2,1.5253,77.89,-0.2459,0.0816,0.3275,0.170997,32.998,-403.131416,-403.123076,-403.122131,-403.163715,9
69495,CC12CC3OC3(C)C1N2,1.386,77.88,-0.2456,0.0798,0.3254,0.171004,32.966,-403.131133,-403.122828,-403.121884,-403.163381,9
69496,CC12CC3OC3(C)C1O2,0.403,74.29,-0.2555,0.0769,0.3324,0.158059,32.41,-423.015418,-423.007147,-423.006203,-423.047696,9
69497,CC12CN1CC1(O)CC21,0.8369,77.89,-0.2209,0.0771,0.2979,0.171087,33.266,-403.111917,-403.103784,-403.10284,-403.143855,9
69498,CC12CN3CC3(C)C1N2,1.2872,81.54,-0.2329,0.0834,0.3164,0.183458,33.564,-383.239663,-383.231258,-383.230314,-383.271965,9
69499,CC12CN3CC3(C)C1O2,2.3549,78.14,-0.2303,0.09,0.3202,0.170483,33.006,-403.123688,-403.115341,-403.114397,-403.155969,9
69500,CC12NC1CC1(O)CC21,0.8656,78.26,-0.2288,0.0769,0.3056,0.171488,33.336,-403.120476,-403.112333,-403.111389,-403.152394,9
69501,CC12OC1CC1(O)CC21,0.8837,74.37,-0.2522,0.073,0.3251,0.158618,32.691,-423.007907,-422.999808,-422.998864,-423.03985,9
69502,OC12CC1C1(O)CC1C2,2.21,74.06,-0.2387,0.0782,0.3169,0.159095,33.095,-422.995229,-422.987197,-422.986253,-423.027033,9
69503,CC12CC1(C)C1(C)NC21,1.3778,86.52,-0.2197,0.0861,0.3058,0.193124,36.413,-367.170439,-367.161113,-367.160169,-367.203557,9
69504,CC12CC1(C)C1(C)OC21,1.7529,82.26,-0.2405,0.0875,0.328,0.180208,35.847,-387.054553,-387.045254,-387.04431,-387.087732,9
69505,CC12CC1(C)C1(O)CC21,1.369,82.52,-0.2377,0.0747,0.3124,0.180943,36.028,-387.053352,-387.044179,-387.043235,-387.08629,9
69506,CC12CC1(O)C1(C)NC21,1.7369,79.13,-0.2215,0.0779,0.2994,0.169904,34.924,-403.094826,-403.085888,-403.084944,-403.127645,9
69507,CC12CC1(O)C1(C)OC21,0.9054,74.97,-0.2344,0.0735,0.3078,0.156858,34.429,-422.977744,-422.968811,-422.967867,-423.010641,9
69508,CC12CC1(O)C1(O)CC21,0.8024,75.32,-0.2294,0.0736,0.303,0.157391,34.849,-422.976257,-422.967327,-422.966383,-423.009014,9
69509,CC12CC1(O)C1CC21O,2.2593,75.14,-0.225,0.0624,0.2873,0.15752,34.68,-422.9761,-422.967283,-422.966339,-423.008739,9
69510,CC12CC1(O)C1NC21C,1.897,78.86,-0.2213,0.0778,0.2991,0.169881,34.914,-403.094614,-403.085703,-403.084759,-403.127398,9
69511,CC12CC1(O)C1OC21C,1.2065,74.7,-0.2341,0.0728,0.307,0.156886,34.396,-422.977512,-422.968622,-422.967677,-423.010346,9
69512,CC12CC1C1(C)CC21C,0.4131,89.8,-0.1955,0.0882,0.2836,0.204075,37.528,-351.102804,-351.093331,-351.092387,-351.136034,9
69513,CC12CC1C1(C)CC21O,0.9411,82.81,-0.2001,0.0756,0.2757,0.180369,36.387,-387.026392,-387.01715,-387.016206,-387.059448,9
69514,CC12CC1C1(C)NC21C,1.8512,86.65,-0.1941,0.0773,0.2714,0.192502,36.794,-367.147964,-367.138632,-367.137687,-367.181056,9
69515,CC12CC1C1(C)OC21C,1.9317,82.69,-0.216,0.0771,0.2931,0.179603,36.295,-387.03807,-387.028733,-387.027789,-387.071247,9
69516,CC12CC1C1(O)CC21C,0.8738,82.58,-0.2007,0.0803,0.281,0.180446,36.355,-387.024751,-387.015565,-387.014621,-387.057734,9
69517,CC12CC1C1(O)CC21O,1.4445,75.3,-0.2019,0.0611,0.263,0.156677,35.217,-422.946123,-422.937161,-422.936217,-422.978945,9
69518,CC12CN1C1(C)CC21C,1.4707,86.3,-0.2078,0.0827,0.2905,0.192415,36.716,-367.14618,-367.136857,-367.135912,-367.179299,9
69519,CC12CN1C1(C)CC21O,2.3234,79.43,-0.2119,0.0705,0.2823,0.168485,35.671,-403.069224,-403.060098,-403.059154,-403.102209,9
69520,CC12NC1(C)C1(C)OC21,1.2677,78.47,-0.2404,0.0742,0.3145,0.168745,35.125,-403.096495,-403.087296,-403.086351,-403.129658,9
69521,CC12NC1(C)C1(O)CC21,2.0083,78.61,-0.2452,0.069,0.3143,0.169591,35.224,-403.097586,-403.088533,-403.087589,-403.130494,9
69522,CC12NC1C1(C)NC21C,3.0876,83.53,-0.1899,0.0744,0.2643,0.180579,36.183,-383.179506,-383.170219,-383.169275,-383.212641,9
69523,CC12NC1C1(C)OC21C,3.3888,79.55,-0.2099,0.0701,0.2801,0.167763,35.638,-403.069535,-403.060261,-403.059316,-403.102737,9
69524,CC12NC1C1(O)CC21O,2.1423,71.94,-0.2048,0.0585,0.2633,0.145204,34.439,-438.987365,-438.978533,-438.977589,-439.020114,9
69525,CC12OC1(C)C1(O)CC21,3.0052,75.01,-0.2338,0.0672,0.301,0.156476,34.76,-422.977482,-422.968463,-422.967519,-423.010395,9
69526,CC12OC1C1(C)OC21C,3.4193,75.55,-0.2355,0.0577,0.2932,0.155088,34.936,-422.955568,-422.946378,-422.945434,-422.988739,9
69527,CC12OC1C1(O)CC21O,2.1229,67.79,-0.2207,0.0544,0.2751,0.132435,33.807,-458.873481,-458.864731,-458.863787,-458.906172,9
69528,OC12CC1C1(O)CC21O,2.4858,67.63,-0.1967,0.0462,0.2429,0.132922,34.088,-458.867473,-458.858765,-458.857821,-458.900078,9
69529,CC12CC(C1)C1(O)CC21,1.1437,81.8,-0.2415,0.0845,0.326,0.183444,33.241,-387.053654,-387.045765,-387.044821,-387.085192,9
69530,CC12CC(O1)C1(O)CC21,0.6237,74.37,-0.2394,0.0779,0.3173,0.15905,32.003,-422.981627,-422.973873,-422.972929,-423.013121,9
69531,CC12CC1C1(C)CC2C1,0.1453,89.07,-0.2399,0.0967,0.3365,0.207044,34.392,-351.130777,-351.122586,-351.121642,-351.162608,9
69532,CC12CC1C1(C)CC2O1,1.4813,81.49,-0.2369,0.0986,0.3355,0.182702,33.236,-387.053701,-387.045618,-387.044674,-387.08555,9
69533,CC12CC1C1(O)CC2C1,1.3443,81.53,-0.2406,0.0778,0.3184,0.18354,33.163,-387.057099,-387.049245,-387.0483,-387.088614,9
69534,CC12CN1C1(C)CC2C1,1.279,85.68,-0.2249,0.0967,0.3216,0.195329,33.611,-367.172545,-367.164492,-367.163548,-367.204278,9
69535,CC12NC1C1(C)CC2C1,1.5282,85.67,-0.218,0.0844,0.3024,0.195661,33.572,-367.174418,-367.166369,-367.165425,-367.206155,9
69536,CC12NC1C1(C)CC2O1,1.3853,78.18,-0.2266,0.0812,0.3077,0.171181,32.468,-403.095998,-403.088047,-403.087103,-403.127756,9
69537,CC12NC1C1(O)CC2C1,1.5769,77.99,-0.2193,0.0774,0.2966,0.172162,32.371,-403.100389,-403.092651,-403.091707,-403.131845,9
69538,CC12OC1C1(C)CC2C1,1.8059,81.53,-0.2437,0.0901,0.3338,0.18272,33.013,-387.060587,-387.052547,-387.051603,-387.092402,9
69539,CC12OC1C1(C)CC2O1,0.2241,74.09,-0.2331,0.0793,0.3124,0.158283,31.881,-422.980216,-422.972292,-422.971348,-423.012028,9
69540,CC12OC1C1(O)CC2C1,2.5948,74.02,-0.2476,0.0718,0.3195,0.159244,31.761,-422.98629,-422.9786,-422.977656,-423.017763,9
69541,OC12CC1C1(O)CC2C1,2.1637,74.33,-0.2429,0.0773,0.3202,0.159951,31.998,-422.979767,-422.972211,-422.971266,-423.010997,9
69542,CC12CC1C1(C)CCC21,0.275,89.28,-0.2244,0.0906,0.315,0.20569,35.401,-351.11702,-351.108345,-351.107401,-351.149431,9
69543,CC12CC1C1(C)COC21,1.8521,81.98,-0.2366,0.0692,0.3058,0.181984,33.667,-387.040372,-387.031927,-387.030982,-387.072709,9
69544,CC12CC1C1(C)OCC21,1.8769,82.02,-0.2364,0.0777,0.3141,0.181852,33.762,-387.044366,-387.035947,-387.035003,-387.07664,9
69545,CC12CC1C1(O)CCC21,1.1956,81.98,-0.2183,0.0777,0.296,0.181985,34.285,-387.042505,-387.034124,-387.03318,-387.074647,9
69546,CC12CC1C1(O)COC21,0.7394,74.87,-0.2319,0.0599,0.2918,0.158297,32.479,-422.964586,-422.956478,-422.955534,-422.996597,9
69547,CC12CCC1C1(O)CC21,1.1101,81.79,-0.2307,0.0809,0.3116,0.182067,34.271,-387.039691,-387.031297,-387.030353,-387.071837,9
69548,CC12CN1C1(C)COC21,0.6121,78.4,-0.2266,0.0568,0.2834,0.170234,32.919,-403.080818,-403.072514,-403.07157,-403.11303,9
69549,CC12COC1C1(O)CC21,0.9557,74.48,-0.2379,0.0657,0.3036,0.158312,32.523,-422.962607,-422.954472,-422.953528,-422.994629,9
69550,CC12NC1C1(C)CCC21,1.6877,86.11,-0.2158,0.0807,0.2965,0.194244,34.65,-367.15967,-367.151097,-367.150152,-367.192047,9
69551,CC12NC1C1(C)COC21,3.0684,78.88,-0.2225,0.0674,0.2899,0.170404,32.912,-403.078123,-403.0698,-403.068856,-403.110386,9
69552,CC12NC1C1(C)OCC21,3.1505,78.86,-0.2219,0.0754,0.2972,0.170335,32.992,-403.082229,-403.073945,-403.073001,-403.114412,9
69553,CC12NC1C1(O)CCC21,1.6461,78.8,-0.219,0.0711,0.2901,0.170453,33.625,-403.084183,-403.07582,-403.074876,-403.116406,9
69554,CC12NC1C1(O)COC21,1.9695,71.65,-0.2263,0.0592,0.2856,0.146753,31.715,-439.001899,-438.993925,-438.992981,-439.033812,9
69555,CC12OC1C1(C)CCC21,1.7449,82.05,-0.2428,0.0811,0.324,0.181328,34.06,-387.046698,-387.038138,-387.037193,-387.079156,9
69556,CC12OC1C1(C)COC21,2.8858,74.88,-0.2382,0.0585,0.2967,0.157555,32.271,-422.964356,-422.956065,-422.955121,-422.996671,9
69557,CC12OC1C1(C)OCC21,3.0287,74.89,-0.2376,0.064,0.3016,0.157471,32.358,-422.968643,-422.960392,-422.959448,-423.000869,9
69558,CC12OC1C1(O)CCC21,0.8957,74.78,-0.2412,0.0695,0.3107,0.157596,32.99,-422.970617,-422.962289,-422.961344,-423.002896,9
69559,CC12OC1C1(O)COC21,2.1919,67.69,-0.2427,0.0523,0.295,0.133916,31.059,-458.887425,-458.87949,-458.878546,-458.919376,9
69560,CC12OCC1C1(O)CC21,1.4612,74.59,-0.2424,0.0731,0.3155,0.158175,32.636,-422.966535,-422.958392,-422.957448,-422.998554,9
69561,OC12CC1C1(O)CCC21,2.2816,74.49,-0.2245,0.0747,0.2992,0.158259,33.185,-422.964737,-422.956615,-422.955671,-422.996649,9
69562,OC12CC1C1(O)COC21,0.7056,67.36,-0.2387,0.057,0.2957,0.13459,31.348,-458.886383,-458.878573,-458.877629,-458.918088,9
69563,CC12CC1C1(CC1)C2=O,3.0779,81.84,-0.2339,-0.0055,0.2284,0.158382,32.678,-385.875761,-385.867204,-385.86626,-385.908758,9
69564,CC12CC1C1(CN1)C2=O,4.3412,78.26,-0.2296,-0.0137,0.216,0.147118,31.784,-401.91349,-401.905097,-401.904153,-401.946371,9
69565,CC12CC1C1(CO1)C2=O,3.5542,74.37,-0.2385,-0.0241,0.2144,0.134427,30.993,-421.795811,-421.787532,-421.786588,-421.82864,9
69566,CC12CN1C1(CC1)C2=O,2.0071,78.32,-0.2397,-0.0191,0.2206,0.146438,31.896,-401.915325,-401.90691,-401.905966,-401.948185,9
69567,CC12NC1C1(CC1)C2=O,3.5806,78.43,-0.2297,-0.0136,0.2161,0.146684,32.023,-401.909014,-401.900569,-401.899625,-401.941916,9
69568,CC12NC1C1(CN1)C2=O,5.061,74.9,-0.2254,-0.0216,0.2038,0.135372,31.136,-417.945678,-417.937402,-417.936458,-417.978453,9
69569,CC12NC1C1(CO1)C2=O,4.6478,70.89,-0.2331,-0.032,0.201,0.122666,30.346,-437.826425,-437.818267,-437.817323,-437.859121,9
69570,CC12OC1C1(CC1)C2=O,2.8531,74.44,-0.2365,-0.0238,0.2127,0.133919,31.333,-421.792461,-421.784084,-421.783139,-421.82537,9
69571,CC12OC1C1(CN1)C2=O,4.2345,71.02,-0.2332,-0.0316,0.2017,0.122578,30.445,-437.828578,-437.820373,-437.819429,-437.86135,9
69572,CC12OC1C1(CO1)C2=O,3.9727,66.99,-0.2402,-0.0419,0.1984,0.109866,29.652,-457.708789,-457.700705,-457.699761,-457.741482,9
69573,OC12CC1C1(CC1)C2=O,2.9533,74.42,-0.2325,-0.0116,0.221,0.134603,31.576,-421.794785,-421.786514,-421.78557,-421.827448,9
69574,OC12CC1C1(CN1)C2=O,3.777,70.81,-0.2287,-0.0195,0.2092,0.123252,30.725,-437.832131,-437.823981,-437.823037,-437.864769,9
69575,OC12CC1C1(CO1)C2=O,2.8703,67.07,-0.2369,-0.0294,0.2075,0.110536,29.941,-457.714171,-457.706122,-457.705178,-457.746801,9
69576,CC12CC1C1(CC1)C=C2,0.2022,89.58,-0.2132,0.0227,0.2359,0.183153,33.32,-349.945848,-349.937703,-349.936759,-349.977954,9
69577,CC12CC1C1(CN1)C=C2,1.7573,85.6,-0.2214,0.0142,0.2356,0.172016,32.36,-365.986793,-365.978811,-365.977867,-366.018796,9
69578,CC12CC1C1(CO1)C=C2,1.9935,81.82,-0.229,0.0031,0.2321,0.159244,31.599,-385.869537,-385.861658,-385.860714,-385.901506,9
69579,CC12NC1C1(CC1)C=C2,1.5568,86.01,-0.2216,0.0174,0.2391,0.171673,32.533,-365.98549,-365.977472,-365.976528,-366.017519,9
69580,CC12NC1C1(CN1)C=C2,2.9846,82.07,-0.2282,0.0089,0.2371,0.160452,31.599,-382.025271,-382.017414,-382.01647,-382.057206,9
69581,CC12NC1C1(CO1)C=C2,3.2853,78.22,-0.2308,-0.0019,0.2289,0.147643,30.859,-401.906621,-401.898869,-401.897925,-401.93849,9
69582,CC12OC1C1(CC1)C=C2,1.848,81.96,-0.2325,0.0052,0.2377,0.158845,31.884,-385.871975,-385.864003,-385.863059,-385.904042,9
69583,CC12OC1C1(CN1)C=C2,2.504,78.09,-0.2383,-0.0037,0.2346,0.147634,30.939,-401.910893,-401.90309,-401.902146,-401.942849,9
69584,CC12OC1C1(CO1)C=C2,3.3489,74.17,-0.2489,-0.0147,0.2342,0.134827,30.202,-421.791219,-421.783518,-421.782574,-421.823121,9
69585,OC12CC1C1(CC1)C=C2,1.2501,81.95,-0.2183,0.0184,0.2367,0.159388,32.247,-385.867495,-385.859604,-385.85866,-385.899365,9
69586,OC12CC1C1(CN1)C=C2,1.419,78.02,-0.2268,0.0093,0.2361,0.14823,31.289,-401.907949,-401.900221,-401.899277,-401.939721,9
69587,OC12CC1C1(CO1)C=C2,1.5046,74.21,-0.2328,-0.0022,0.2306,0.135437,30.528,-421.790201,-421.78258,-421.781636,-421.821935,9
69588,CC12CC1C1(CC1)CC2,0.2147,89.77,-0.238,0.0911,0.3291,0.207118,34.678,-351.153299,-351.144865,-351.14392,-351.185692,9
69589,CC12CC1C1(CC1)CO2,1.2414,82.65,-0.2222,0.0892,0.3114,0.182809,33.303,-387.070563,-387.062294,-387.06135,-387.102931,9
69590,CC12CC1C1(CC1)OC2,1.5161,83.11,-0.2265,0.0903,0.3168,0.182833,33.261,-387.075193,-387.066949,-387.066005,-387.107478,9
69591,CC12CC1C1(CN1)CO2,2.1414,78.98,-0.2243,0.0775,0.3018,0.171578,32.424,-403.11265,-403.104495,-403.10355,-403.14503,9
69592,CC12CC1C1(CO1)CC2,2.0429,82.29,-0.2489,0.0835,0.3324,0.183205,32.998,-387.079423,-387.071246,-387.070302,-387.111703,9
69593,CC12CC1C1(CO1)CO2,1.5909,75.24,-0.2341,0.0769,0.311,0.158721,31.706,-422.995196,-422.987128,-422.986184,-423.027557,9
69594,CC12CCC3(CC3)C1O2,1.791,82.53,-0.2496,0.0943,0.3438,0.182818,33.314,-387.08474,-387.076415,-387.075471,-387.117187,9
69595,CC12CCC3(CN3)C1N2,2.9417,82.44,-0.2318,0.0716,0.3034,0.184598,32.915,-383.239504,-383.231325,-383.230381,-383.271811,9
69596,CC12CCC3(CN3)C1O2,2.9017,78.81,-0.2396,0.08,0.3196,0.171685,32.337,-403.125172,-403.117039,-403.116095,-403.157465,9
69597,CC12CCC3(CO3)C1N2,2.6451,78.69,-0.245,0.077,0.3221,0.17183,32.185,-403.123339,-403.115256,-403.114312,-403.155622,9
69598,CC12CCC3(CO3)C1O2,3.3077,75.03,-0.2505,0.0779,0.3284,0.158884,31.61,-423.007779,-422.999745,-422.9988,-423.040039,9
69599,CC12COC3(CC3)C1N2,1.2504,79.4,-0.2311,0.0912,0.3223,0.171612,32.359,-403.1201,-403.11199,-403.111046,-403.152328,9
69600,CC12COC3(CC3)C1O2,2.3165,76.07,-0.2334,0.0886,0.322,0.158377,31.903,-423.000886,-422.992754,-422.991809,-423.033264,9
69601,OC12CC1C1(CC1)CC2,1.2839,82.38,-0.2398,0.0817,0.3215,0.183409,33.584,-387.076167,-387.068,-387.067056,-387.108327,9
69602,OC12CC1C1(CC1)OC2,1.3674,75.76,-0.2303,0.0704,0.3007,0.159086,32.184,-422.996264,-422.988299,-422.987355,-423.028284,9
69603,OC12CC1C1(CO1)CC2,1.9693,74.97,-0.2521,0.0766,0.3287,0.15948,31.903,-423.002166,-422.994252,-422.993308,-423.034214,9
69604,CC12CC1C1(CC21)C#C,1.0353,87.77,-0.2035,0.0381,0.2417,0.157523,33.982,-348.658283,-348.649821,-348.648876,-348.690765,9
69605,CC12CC1C1(CC21)C#N,4.5751,81.64,-0.2297,0.0174,0.2471,0.147545,31.631,-364.766282,-364.758245,-364.757301,-364.798558,9
69606,CC12CC1C1(CN21)C#C,1.5047,84.08,-0.2179,0.019,0.2369,0.145569,33.152,-364.696599,-364.688271,-364.687326,-364.729,9
69607,CC12CC1C1(CN21)C#N,4.699,78.08,-0.2441,-0.0025,0.2416,0.135388,30.952,-380.802108,-380.794166,-380.793222,-380.834322,9
69608,CC12CC1C1(NC21)C#C,1.4305,84.69,-0.205,0.0265,0.2316,0.146013,33.112,-364.698601,-364.690308,-364.689364,-364.730944,9
69609,CC12CC1C1(NC21)C#N,3.7538,78.68,-0.2304,0.0046,0.2351,0.135896,30.853,-380.804126,-380.796235,-380.795291,-380.836281,9
69610,CC12CC1C1(OC21)C#C,2.0477,80.38,-0.2263,0.0121,0.2385,0.13323,32.336,-384.581099,-384.572901,-384.571957,-384.613429,9
69611,CC12CC1C1(OC21)C#N,4.579,74.46,-0.252,-0.0112,0.2408,0.122981,30.209,-400.684758,-400.676927,-400.675983,-400.716916,9
69612,CC12CN1C1(CC21)C#C,2.017,84.33,-0.2167,0.0259,0.2426,0.145685,33.122,-364.697028,-364.688726,-364.687782,-364.729384,9
69613,CC12CN1C1(CC21)C#N,5.3531,78.21,-0.2434,0.0037,0.2471,0.135525,30.896,-380.803296,-380.795382,-380.794438,-380.835472,9
69614,CC12NC1C1(CC21)C#C,1.934,84.43,-0.2049,0.0366,0.2414,0.145952,33.219,-364.700935,-364.692619,-364.691675,-364.733303,9
69615,CC12NC1C1(CC21)C#N,4.6917,78.36,-0.2288,0.0159,0.2447,0.135942,30.875,-380.808861,-380.800968,-380.800024,-380.841028,9
69616,CC12NC1C1(NC21)C#C,2.7946,81.52,-0.2023,0.0239,0.2263,0.134125,32.481,-380.730502,-380.722294,-380.72135,-380.762817,9
69617,CC12NC1C1(NC21)C#N,4.2741,75.55,-0.2253,0.0021,0.2274,0.123954,30.247,-396.835954,-396.828137,-396.827193,-396.868094,9
69618,CC12NC1C1(OC21)C#C,3.5336,77.2,-0.2227,0.0099,0.2326,0.121434,31.649,-400.612859,-400.604769,-400.603825,-400.645125,9
69619,CC12NC1C1(OC21)C#N,5.3121,71.34,-0.2436,-0.0136,0.2301,0.111129,29.545,-416.716389,-416.708655,-416.707711,-416.748501,9
69620,CC12OC1C1(CC21)C#C,1.6416,80.45,-0.2213,0.029,0.2503,0.133199,32.528,-384.588095,-384.579852,-384.578908,-384.620459,9
69621,CC12OC1C1(CC21)C#N,3.8756,74.5,-0.2522,0.008,0.2602,0.12316,30.202,-400.695161,-400.68733,-400.686386,-400.727334,9
69622,CC12OC1C1(NC21)C#C,3.0126,77.56,-0.219,0.0166,0.2356,0.121462,31.75,-400.617718,-400.609592,-400.608648,-400.65002,9
69623,CC12OC1C1(NC21)C#N,3.7027,71.72,-0.2475,-0.0057,0.2418,0.11128,29.519,-416.722383,-416.714649,-416.713705,-416.754504,9
69624,CC12OC1C1(OC21)C#C,3.29,73.36,-0.2434,0.0021,0.2455,0.108717,30.945,-420.498772,-420.49075,-420.489806,-420.531044,9
69625,CC12OC1C1(OC21)C#N,4.5082,67.61,-0.2763,-0.0218,0.2545,0.098468,28.801,-436.601402,-436.593756,-436.592812,-436.633487,9
69626,OC12CC1C1(CC21)C#C,0.6947,79.93,-0.2066,0.0344,0.241,0.1339,32.739,-384.579567,-384.571476,-384.570532,-384.61167,9
69627,OC12CC1C1(CC21)C#N,5.4151,74.31,-0.2354,0.0155,0.2509,0.123796,30.486,-400.686616,-400.678899,-400.677955,-400.718558,9
69628,OC12CC1C1(NC21)C#C,1.1533,77.18,-0.2101,0.0247,0.2348,0.122304,31.954,-400.619189,-400.611215,-400.610271,-400.651217,9
69629,OC12CC1C1(NC21)C#N,4.3267,71.28,-0.2364,0.0025,0.2389,0.11215,29.701,-416.724312,-416.716743,-416.715798,-416.756141,9
69630,OC12CC1C1(OC21)C#C,1.2647,72.9,-0.2318,0.0099,0.2417,0.109612,31.127,-420.501028,-420.493188,-420.492244,-420.532978,9
69631,OC12CC1C1(OC21)C#N,4.8277,67.1,-0.2583,-0.0138,0.2446,0.099286,29.022,-436.604239,-436.596763,-436.595819,-436.636011,9
69632,CC12CC1C1(CC21)C=O,3.3436,81.93,-0.218,-0.0221,0.1959,0.157806,32.568,-385.840416,-385.832051,-385.831107,-385.873056,9
69633,CC12CC1C1(CN21)C=O,3.7793,77.91,-0.2321,-0.0402,0.1919,0.145809,31.833,-401.874839,-401.866548,-401.865604,-401.907531,9
69634,CC12CC1C1(NC21)C=O,2.981,78.99,-0.2172,-0.0333,0.1838,0.146501,31.596,-401.881678,-401.873538,-401.872594,-401.914063,9
69635,CC12CC1C1(OC21)C=O,4.1263,74.47,-0.2383,-0.0428,0.1955,0.13326,31.103,-421.757455,-421.749251,-421.748307,-421.790159,9
69636,CC12CN1C1(CC21)C=O,3.4517,78.0,-0.2316,-0.0297,0.2019,0.146094,31.709,-401.880954,-401.872758,-401.871813,-401.91345,9
69637,CC12NC1C1(CC21)C=O,3.0754,78.66,-0.2175,-0.016,0.2015,0.146559,31.624,-401.884628,-401.876486,-401.875542,-401.917149,9
69638,CC12NC1C1(NC21)C=O,4.1807,75.59,-0.2134,-0.0352,0.1782,0.134608,30.969,-417.912682,-417.904625,-417.90368,-417.945041,9
69639,CC12NC1C1(OC21)C=O,5.2725,71.12,-0.2316,-0.0449,0.1867,0.121451,30.431,-437.78861,-437.780496,-437.779552,-437.821289,9
69640,CC12OC1C1(CC21)C=O,2.9936,74.54,-0.2405,-0.0228,0.2177,0.133692,30.995,-421.770474,-421.762374,-421.76143,-421.803035,9
69641,CC12OC1C1(NC21)C=O,3.3595,71.93,-0.239,-0.035,0.204,0.121702,30.321,-437.798801,-437.790799,-437.789855,-437.831311,9
69642,CC12OC1C1(OC21)C=O,4.4888,67.29,-0.2562,-0.0503,0.2059,0.108735,29.715,-457.673673,-457.665634,-457.66469,-457.706357,9
69643,OC12CC1C1(CC21)C=O,2.3152,74.51,-0.2212,-0.0196,0.2015,0.134458,31.149,-421.763527,-421.755632,-421.754688,-421.795733,9
69644,OC12CC1C1(NC21)C=O,2.7131,71.46,-0.2231,-0.0355,0.1876,0.12286,30.384,-437.802312,-437.794524,-437.79358,-437.834333,9
69645,OC12CC1C1(OC21)C=O,3.7477,67.0,-0.244,-0.0449,0.1991,0.109641,29.888,-457.677447,-457.669604,-457.66866,-457.709765,9
69646,CC12CC1C1(CCC1)C2,0.2753,90.2,-0.2384,0.0922,0.3305,0.206109,34.69,-351.124437,-351.115788,-351.114844,-351.157354,9
69647,CC12CC1C1(CCC1)O2,1.4384,83.02,-0.226,0.0808,0.3068,0.181895,33.387,-387.051239,-387.042837,-387.041893,-387.083919,9
69648,CC12CC1C1(CCO1)C2,1.7493,83.2,-0.2358,0.0807,0.3165,0.182329,33.026,-387.052668,-387.044155,-387.043211,-387.086001,9
69649,CC12CC1C1(COC1)C2,2.1894,82.53,-0.2412,0.0714,0.3126,0.182347,32.86,-387.042856,-387.03433,-387.033386,-387.076234,9
69650,CC12CC1C1(COC1)O2,2.6293,75.49,-0.238,0.0705,0.3085,0.15803,31.619,-422.966942,-422.95868,-422.957736,-422.999856,9
69651,CC12CC3(CCC3)C1N2,1.4875,86.47,-0.2422,0.0865,0.3287,0.194933,33.786,-367.168832,-367.160342,-367.159398,-367.20162,9
69652,CC12CC3(CCC3)C1O2,1.7844,82.94,-0.2417,0.0856,0.3272,0.181862,33.343,-387.050478,-387.042003,-387.041059,-387.083317,9
69653,CC12CC3(CCO3)C1N2,2.4612,79.47,-0.2365,0.0742,0.3107,0.171081,32.139,-403.096533,-403.088181,-403.087236,-403.129665,9
69654,CC12CC3(CCO3)C1O2,3.3533,75.84,-0.2323,0.0721,0.3044,0.157993,31.659,-422.974272,-422.965966,-422.965022,-423.007374,9
69655,CC12CC3(COC3)C1N2,1.7068,78.89,-0.246,0.0603,0.3063,0.171081,31.985,-403.08619,-403.077826,-403.076882,-403.11937,9
69656,CC12CC3(COC3)C1O2,2.4984,75.32,-0.2435,0.0709,0.3144,0.158066,31.51,-422.96781,-422.959476,-422.958532,-423.001003,9
69657,CC12CN1C1(COC1)C2,2.8085,78.73,-0.2371,0.0644,0.3015,0.170572,32.132,-403.085299,-403.07691,-403.075966,-403.118435,9
69658,OC12CC1C1(CCC1)C2,1.1338,82.71,-0.2436,0.0834,0.3271,0.18251,33.56,-387.046695,-387.038346,-387.037401,-387.079277,9
69659,OC12CC1C1(CCO1)C2,0.6817,75.65,-0.2372,0.0768,0.314,0.158642,31.924,-422.974262,-422.966021,-422.965077,-423.00732,9
69660,OC12CC1C1(COC1)C2,2.5291,75.09,-0.243,0.0726,0.3155,0.158679,31.743,-422.964844,-422.956599,-422.955654,-422.997945,9
69661,CC12CC1C1=CCCC21,0.6029,89.92,-0.2168,0.0236,0.2404,0.183822,32.112,-349.92085,-349.912993,-349.912049,-349.952706,9
69662,CC12CC1C1=CCOC21,1.4121,82.58,-0.2241,0.007,0.2312,0.159757,30.513,-385.836597,-385.828927,-385.827983,-385.868411,9
69663,CC12CN1C1=NCCC21,3.5429,80.29,-0.2316,0.0033,0.2349,0.160731,30.351,-382.019302,-382.011686,-382.010742,-382.051011,9
69664,CC12NC1C1=CCCC21,1.6165,86.55,-0.2185,0.0163,0.2347,0.172302,31.373,-365.957168,-365.949421,-365.948476,-365.988966,9
69665,CC12NC1C1=CCOC21,2.2354,79.36,-0.2222,0.0009,0.2231,0.148046,29.809,-401.869971,-401.862387,-401.861443,-401.901777,9
69666,CC12OC1C1=CCCC21,1.5012,82.26,-0.2318,0.0065,0.2383,0.159524,30.708,-385.842509,-385.83481,-385.833866,-385.874342,9
69667,CC12OC1C1=CCOC21,1.9264,75.13,-0.2338,-0.0086,0.2252,0.13528,29.143,-421.754482,-421.746944,-421.746,-421.786328,9
69668,OC12CC1C1=CCCC21,1.4766,82.28,-0.2166,0.0202,0.2368,0.160077,31.031,-385.843692,-385.836071,-385.835127,-385.875355,9
69669,OC12CC1C1=CCOC21,1.3996,74.95,-0.2222,0.0037,0.2259,0.136093,29.358,-421.759334,-421.751971,-421.751026,-421.790834,9
69670,CC12CC1C1C(C#C)C21,1.0258,86.1,-0.2091,0.0425,0.2516,0.157746,33.468,-348.646911,-348.638568,-348.637623,-348.679335,9
69671,CC12CC1C1C(C#C)N21,1.2953,83.09,-0.2172,0.0243,0.2415,0.145879,32.667,-364.68567,-364.677448,-364.676504,-364.718005,9
69672,CC12CC1C1C(C#N)C21,4.4746,80.28,-0.2285,0.0225,0.251,0.147589,31.306,-364.755843,-364.747876,-364.746932,-364.788091,9
69673,CC12CC1C1C(C#N)N21,3.6789,77.32,-0.2394,0.0026,0.242,0.135587,30.584,-380.792415,-380.784554,-380.78361,-380.82458,9
69674,CC12CC1N1C(C#C)C21,1.5837,82.91,-0.218,0.0241,0.242,0.145921,32.61,-364.683248,-364.67502,-364.674076,-364.715592,9
69675,CC12CC1N1C(C#N)C21,3.7964,77.1,-0.24,0.0022,0.2422,0.135631,30.526,-380.7899,-380.78203,-380.781086,-380.822083,9
69676,CC12CN1C1C(C#C)C21,1.3887,82.74,-0.2233,0.0342,0.2575,0.14601,32.605,-364.687915,-364.679705,-364.678761,-364.720258,9
69677,CC12CN1C1C(C#N)C21,3.7696,77.02,-0.242,0.0136,0.2556,0.135797,30.469,-380.795737,-380.7879,-380.786956,-380.827906,9
69678,CC12NC1C1C(C#C)C21,2.7105,82.98,-0.2007,0.0481,0.2489,0.146045,32.715,-364.686242,-364.678029,-364.677085,-364.718547,9
69679,CC12NC1C1C(C#N)C21,5.9783,77.24,-0.2227,0.0297,0.2525,0.135948,30.506,-380.797346,-380.789537,-380.788592,-380.829432,9
69680,CC12OC1C1C(C#C)C21,2.6071,78.66,-0.2237,0.0387,0.2624,0.133352,31.985,-384.575009,-384.566876,-384.565932,-384.607302,9
69681,CC12OC1C1C(C#N)C21,6.0504,73.08,-0.2511,0.0193,0.2704,0.123204,29.803,-400.684519,-400.676779,-400.675835,-400.716602,9
69682,OC12CC1C1C(C#C)C21,1.9442,78.4,-0.2082,0.0375,0.2457,0.134177,32.199,-384.568088,-384.560125,-384.559181,-384.600133,9
69683,OC12CC1C1C(C#N)C21,5.2077,72.72,-0.2275,0.0171,0.2446,0.12398,30.043,-400.676398,-400.668811,-400.667867,-400.708262,9
69684,OC12CC1N1C(C#C)C21,2.4311,75.19,-0.222,0.0198,0.2417,0.122159,31.476,-400.603858,-400.595937,-400.594993,-400.635914,9
69685,OC12CC1N1C(C#N)C21,2.8249,69.54,-0.2444,-0.0023,0.2421,0.111853,29.383,-416.710189,-416.702633,-416.701689,-416.742072,9
69686,CC12CC1C1C(C=O)C21,3.116,80.35,-0.2162,-0.0244,0.1917,0.157607,32.261,-385.82206,-385.813674,-385.81273,-385.855462,9
69687,CC12CC1C1C(C=O)N21,2.8071,76.97,-0.227,-0.0313,0.1957,0.145452,31.589,-401.859617,-401.851246,-401.850302,-401.892905,9
69688,CC12CC1C1C2N1C=O,3.9043,79.14,-0.2269,0.0049,0.2318,0.14625,31.309,-401.885315,-401.87715,-401.876206,-401.917982,9
69689,CC12CC1N1C(C=O)C21,3.2006,76.87,-0.2279,-0.0313,0.1966,0.145423,31.557,-401.857286,-401.848885,-401.847941,-401.890549,9
69690,CC12CN1C1C(C=O)C21,1.767,76.72,-0.2254,-0.0312,0.1942,0.145673,31.513,-401.86219,-401.8538,-401.852856,-401.895756,9
69691,CC12NC1C1C(C=O)C21,4.5541,77.1,-0.2155,0.0114,0.227,0.146474,31.185,-401.87095,-401.862966,-401.862022,-401.903369,9
69692,CC12NC1C1C2N1C=O,5.465,73.91,-0.2289,0.031,0.2599,0.134989,30.232,-417.927062,-417.919236,-417.918291,-417.959204,9
69693,CC12OC1C1C(C=O)C21,4.3902,72.69,-0.2294,-0.0011,0.2283,0.133591,30.607,-421.757433,-421.749443,-421.748498,-421.790018,9
69694,CC12OC1C1C2N1C=O,4.6887,71.76,-0.2412,0.0054,0.2466,0.121725,29.94,-437.804699,-437.796709,-437.795765,-437.837329,9
69695,OC12CC1C1C(C=O)C21,3.8893,72.82,-0.2166,-0.0279,0.1887,0.134011,31.001,-421.743001,-421.734989,-421.734045,-421.776046,9
69696,OC12CC1C1C2N1C=O,3.4405,71.43,-0.233,0.0021,0.2351,0.122546,30.153,-437.805761,-437.797921,-437.796977,-437.838103,9
69697,OC12CC1N1C(C=O)C21,2.7297,69.35,-0.2296,-0.0348,0.1948,0.12189,30.235,-437.778132,-437.770158,-437.769214,-437.810896,9
69698,CC12CC1C1C2CC1=O,3.1064,79.19,-0.2264,-0.0207,0.2057,0.158698,31.454,-385.860519,-385.852619,-385.851675,-385.892696,9
69699,CC12CC1C1C2NC1=O,3.9512,75.62,-0.2326,0.0273,0.2599,0.148195,30.573,-401.932515,-401.924797,-401.923853,-401.96444,9
69700,CC12CC1C1C2OC1=N,3.0198,76.76,-0.2515,0.0242,0.2758,0.148049,30.209,-401.909492,-401.901879,-401.900935,-401.941334,9
69701,CC12CC1C1C2OC1=O,4.4218,71.4,-0.2524,0.0062,0.2586,0.136049,29.185,-421.813766,-421.806306,-421.805362,-421.845545,9
69702,CC12CC1C1N2CC1=O,2.4754,75.89,-0.2357,-0.0305,0.2052,0.146959,30.56,-401.896807,-401.889069,-401.888125,-401.928824,9
69703,CC12CC1N1C2CC1=O,3.8939,75.79,-0.2368,-0.005,0.2318,0.147642,30.252,-401.915998,-401.908316,-401.907372,-401.947919,9
69704,CC12CN1C1C2CC1=O,3.4171,75.87,-0.2332,-0.0363,0.1969,0.14688,30.715,-401.897369,-401.889564,-401.88862,-401.929449,9
69705,CC12CN1C1C2NC1=O,4.252,72.37,-0.2414,0.0094,0.2507,0.136391,29.792,-417.969064,-417.961459,-417.960515,-418.000892,9
69706,CC12CN1C1C2OC1=N,2.9087,73.55,-0.2452,0.0051,0.2503,0.136172,29.47,-417.94579,-417.938273,-417.937328,-417.977559,9
69707,CC12CN1C1C2OC1=O,3.7565,68.22,-0.2554,-0.013,0.2424,0.124154,28.46,-437.849207,-437.841839,-437.840894,-437.880921,9
69708,CC12NC1C1C2CC1=O,4.3447,76.0,-0.2183,-0.0123,0.206,0.147199,30.696,-401.903113,-401.895342,-401.894398,-401.935198,9
69709,CC12NC1C1C2NC1=O,5.1021,72.36,-0.2257,0.0287,0.2545,0.136791,29.725,-417.97163,-417.964101,-417.963157,-418.003344,9
69710,CC12NC1C1C2OC1=N,4.3189,73.6,-0.2361,0.0294,0.2655,0.136482,29.434,-417.946193,-417.938747,-417.937803,-417.97786,9
69711,CC12NC1C1C2OC1=O,5.8037,68.27,-0.2408,0.0125,0.2532,0.124481,28.411,-437.850907,-437.843619,-437.842675,-437.88251,9
69712,CC12OC1C1C2CC1=O,4.0664,72.12,-0.2338,-0.0203,0.2135,0.134318,30.045,-421.789201,-421.781485,-421.780541,-421.821325,9
69713,CC12OC1C1C2NC1=O,4.7477,68.55,-0.2427,0.0211,0.2638,0.123938,29.052,-437.857365,-437.849891,-437.848947,-437.889113,9
69714,CC12OC1C1C2OC1=N,3.9181,69.73,-0.259,0.0212,0.2802,0.123651,28.737,-437.831898,-437.824512,-437.823568,-437.863591,9
69715,CC12OC1C1C2OC1=O,5.4015,64.47,-0.2648,0.0035,0.2683,0.111637,27.714,-457.736021,-457.728791,-457.727847,-457.767652,9
69716,OC12CC1C1C2CC1=O,2.634,71.71,-0.2307,-0.0238,0.2069,0.134916,30.365,-421.783059,-421.775417,-421.774473,-421.815001,9
69717,OC12CC1C1C2NC1=O,3.5487,68.02,-0.2372,0.0238,0.2609,0.124482,29.447,-437.854082,-437.84666,-437.845716,-437.885713,9
69718,OC12CC1C1C2OC1=N,2.3655,69.08,-0.2536,0.0209,0.2746,0.124368,29.034,-437.831253,-437.823969,-437.823025,-437.862754,9
69719,OC12CC1C1C2OC1=O,3.3925,63.85,-0.2571,0.0025,0.2596,0.11238,27.994,-457.735253,-457.72813,-457.727186,-457.766684,9
69720,OC12CC1N1C2CC1=O,3.3512,68.41,-0.2361,-0.0086,0.2275,0.124149,28.898,-437.838304,-437.83104,-437.830096,-437.869802,9
69721,CC12CC1C1C3CC1C23,0.214,85.6,-0.2417,0.1022,0.3438,0.184946,30.179,-349.900892,-349.893859,-349.892915,-349.931756,9
69722,CC12CC1C1C3CN1C23,1.4566,82.01,-0.2192,0.0923,0.3115,0.173332,29.424,-365.931242,-365.924305,-365.923361,-365.962053,9
69723,CC12CC1C1C3OC1C23,2.1443,77.53,-0.2283,0.0825,0.3107,0.160377,29.132,-385.810901,-385.803995,-385.803051,-385.841739,9
69724,CC12CC1N1C3CC1C23,1.5507,81.95,-0.2195,0.0995,0.3191,0.172892,29.603,-365.929543,-365.922574,-365.92163,-365.960375,9
69725,CC12CN1C1C3CC1C23,1.3706,81.91,-0.2269,0.0991,0.326,0.173228,29.34,-365.943277,-365.936374,-365.935429,-365.974064,9
69726,CC12CN1C1C3OC1C23,1.8514,73.94,-0.2273,0.0728,0.3001,0.148539,28.313,-401.851413,-401.84463,-401.843685,-401.882179,9
69727,CC12NC1C1C3CN1C23,1.0703,78.52,-0.2196,0.0791,0.2986,0.161895,28.619,-381.971191,-381.964392,-381.963448,-382.00192,9
69728,CC12NC1C1C3OC1C23,3.1334,74.12,-0.2285,0.0767,0.3052,0.148941,28.32,-401.852328,-401.845569,-401.844625,-401.88307,9
69729,CC12OC1C1C3CC1C23,1.8494,77.96,-0.2455,0.0806,0.3261,0.160679,28.753,-385.827088,-385.820239,-385.819295,-385.857901,9
69730,CC12OC1C1C3CN1C23,0.4842,74.4,-0.2302,0.066,0.2962,0.148996,28.005,-401.854716,-401.847963,-401.847019,-401.885474,9
69731,CC12OC1C1C3OC1C23,2.1927,70.01,-0.2368,0.0663,0.3031,0.136051,27.706,-421.736082,-421.729367,-421.728422,-421.766858,9
69732,OC12CC1C1C3CC1C23,1.3948,78.1,-0.2292,0.0763,0.3055,0.161338,29.008,-385.822599,-385.815899,-385.814955,-385.853126,9
69733,OC12CC1C1C3CN1C23,1.2672,74.48,-0.2225,0.0792,0.3017,0.149795,28.159,-401.853559,-401.847004,-401.84606,-401.883989,9
69734,OC12CC1C1C3OC1C23,2.1594,70.25,-0.2292,0.0712,0.3004,0.136701,27.991,-421.732337,-421.725743,-421.724799,-421.76286,9
69735,OC12CC1N1C3CC1C23,1.333,74.47,-0.2163,0.0711,0.2874,0.149235,28.452,-401.850132,-401.843494,-401.842549,-401.880618,9
69736,CC12CC1C1C=CCC21,0.3089,86.53,-0.2343,0.0284,0.2626,0.184404,31.526,-349.941808,-349.934159,-349.933215,-349.973431,9
69737,CC12CC1C1N=COC21,1.9937,74.36,-0.245,0.021,0.266,0.149506,28.736,-401.935206,-401.928025,-401.927081,-401.966534,9
69738,CC12NC1C1N=COC21,3.2471,71.26,-0.2321,0.0282,0.2603,0.137864,27.99,-417.972695,-417.965657,-417.964713,-418.003879,9
69739,CC12OC1C1C=CCC21,1.7045,79.41,-0.2347,0.0284,0.2631,0.159977,30.175,-385.868579,-385.86108,-385.860135,-385.900175,9
69740,CC12OC1C1N=COC21,2.9132,67.47,-0.2499,0.02,0.2699,0.125047,27.273,-437.858646,-437.851686,-437.850742,-437.889815,9
69741,OC12CC1C1C=CCC21,1.1816,78.96,-0.2375,0.025,0.2626,0.16068,30.45,-385.86457,-385.857172,-385.856228,-385.895971,9
69742,OC12CC1C1N=COC21,1.7227,66.87,-0.2465,0.0177,0.2642,0.12581,27.583,-437.857362,-437.850492,-437.849548,-437.888378,9
69743,CC12CC1C1CC(=O)C21,2.9213,79.25,-0.2263,-0.021,0.2053,0.15871,31.434,-385.86058,-385.852681,-385.851736,-385.892761,9
69744,CC12CC1C1CC(=O)N21,3.5521,75.88,-0.237,-0.0047,0.2323,0.147689,30.272,-401.918357,-401.910691,-401.909747,-401.950244,9
69745,CC12CC1C1NC(=O)C21,3.7318,75.53,-0.2324,0.0268,0.2592,0.148289,30.501,-401.932714,-401.925043,-401.924098,-401.964586,9
69746,CC12CC1C1OC(=N)C21,2.8832,76.56,-0.2514,0.0238,0.2752,0.148164,30.136,-401.909767,-401.902209,-401.901265,-401.941542,9
69747,CC12CC1C1OC(=O)C21,4.3908,71.28,-0.2524,0.0059,0.2583,0.136186,29.098,-421.81388,-421.806479,-421.805535,-421.845591,9
69748,CC12CC1N1CC(=O)C21,2.3004,75.82,-0.2338,-0.0314,0.2024,0.147071,30.468,-401.894534,-401.886784,-401.88584,-401.926611,9
69749,CC12CN1C1CC(=O)C21,1.2974,75.56,-0.2301,-0.0302,0.1999,0.147,30.653,-401.898651,-401.890885,-401.889941,-401.930696,9
69750,CC12NC1C1CC(=O)C21,4.1466,75.99,-0.2183,-0.0124,0.2059,0.147256,30.664,-401.903073,-401.895322,-401.894378,-401.935128,9
69751,CC12NC1C1NC(=O)C21,4.8712,72.22,-0.2258,0.0289,0.2547,0.136782,29.709,-417.971808,-417.964304,-417.96336,-418.003502,9
69752,CC12NC1C1OC(=N)C21,4.1956,73.33,-0.2362,0.0291,0.2653,0.136497,29.41,-417.946393,-417.938975,-417.938031,-417.978033,9
69753,CC12NC1C1OC(=O)C21,5.781,68.09,-0.2411,0.0123,0.2535,0.124498,28.385,-437.850978,-437.843717,-437.842773,-437.882554,9
69754,CC12OC1C1CC(=O)C21,3.7923,72.11,-0.2334,-0.0205,0.213,0.134364,30.019,-421.789221,-421.781516,-421.780571,-421.821332,9
69755,CC12OC1C1NC(=O)C21,4.4192,68.42,-0.2423,0.0207,0.263,0.123918,29.043,-437.857526,-437.850071,-437.849127,-437.889262,9
69756,CC12OC1C1OC(=N)C21,3.7353,69.45,-0.2596,0.0204,0.2801,0.123666,28.719,-437.831965,-437.824604,-437.82366,-437.863635,9
69757,CC12OC1C1OC(=O)C21,5.3534,64.28,-0.2648,0.003,0.2678,0.111651,27.696,-457.735948,-457.728743,-457.727799,-457.767557,9
69758,OC12CC1C1CC(=O)C21,1.8966,71.86,-0.2289,-0.0244,0.2045,0.135089,30.245,-421.783004,-421.775429,-421.774485,-421.814866,9
69759,OC12CC1C1NC(=O)C21,2.7461,68.01,-0.2357,0.0228,0.2585,0.124635,29.332,-437.854468,-437.847112,-437.846168,-437.886032,9
69760,OC12CC1C1OC(=N)C21,1.8366,69.11,-0.2562,0.0197,0.2759,0.124476,28.962,-437.831547,-437.824302,-437.823358,-437.863018,9
69761,OC12CC1C1OC(=O)C21,3.251,63.92,-0.2554,0.0018,0.2572,0.112481,27.928,-457.735299,-457.728212,-457.727268,-457.766709,9
69762,OC12CC1N1CC(=O)C21,1.9672,68.47,-0.2322,-0.0349,0.1974,0.123428,29.284,-437.815909,-437.808494,-437.80755,-437.847648,9
69763,CC12CC1C1CC(C1)C2,0.1487,88.02,-0.2458,0.0858,0.3316,0.208995,32.601,-351.147658,-351.140059,-351.139115,-351.178972,9
69764,CC12CC1C1CC(C1)O2,1.2558,81.19,-0.2272,0.0831,0.3103,0.184418,31.469,-387.066235,-387.058824,-387.05788,-387.097415,9
69765,CC12CC1C1CC(C2)O1,1.5502,80.49,-0.2366,0.0854,0.322,0.185023,31.161,-387.070908,-387.06352,-387.062576,-387.102127,9
69766,CC12CC1N1CC(C1)O2,0.3401,77.79,-0.2053,0.0876,0.293,0.172604,30.665,-403.089926,-403.082631,-403.081687,-403.121041,9
69767,CC12CC3CC(C3)C1O2,1.7429,80.72,-0.256,0.0865,0.3425,0.184694,31.197,-387.081657,-387.074218,-387.073274,-387.11293,9
69768,CC12CC3CC(O3)C1N2,1.5912,76.71,-0.2358,0.0722,0.308,0.173527,30.42,-403.113882,-403.106595,-403.105651,-403.145055,9
69769,CC12CC3CC(O3)C1O2,0.5738,73.23,-0.2422,0.0643,0.3065,0.160615,29.788,-423.003169,-422.995933,-422.994989,-423.03435,9
69770,OC12CC1C1CC(C1)C2,1.2204,80.87,-0.2473,0.0843,0.3316,0.185207,31.532,-387.072129,-387.064793,-387.063849,-387.103211,9
69771,OC12CC1C1CC(C2)O1,2.7557,73.35,-0.2371,0.0743,0.3114,0.161184,30.094,-422.994324,-422.987202,-422.986258,-423.025298,9
69772,CC12CC1C1CC1(C)C2,0.0932,88.94,-0.2453,0.0924,0.3377,0.206559,35.202,-351.158311,-351.149689,-351.148745,-351.190743,9
69773,CC12CC1C1CC1(C)O2,1.0568,81.94,-0.2138,0.09,0.3038,0.181867,34.124,-387.077932,-387.069482,-387.068538,-387.110244,9
69774,CC12CC1C1CC1(O)C2,1.3408,81.7,-0.2419,0.0831,0.325,0.182793,34.143,-387.081173,-387.072817,-387.071873,-387.113373,9
69775,CC12CC1C1OC1(C)C2,1.7383,81.53,-0.2516,0.0916,0.3432,0.182359,33.767,-387.08791,-387.079495,-387.078551,-387.120244,9
69776,CC12CC1N1CC1(C)C2,1.4439,85.48,-0.2137,0.0889,0.3026,0.194653,34.42,-367.195888,-367.1874,-367.186456,-367.228204,9
69777,CC12CC3(C)NC3C1N2,3.1188,81.67,-0.225,0.0714,0.2965,0.183965,33.474,-383.243978,-383.23569,-383.234746,-383.276127,9
69778,CC12CC3(C)OC3C1N2,2.688,77.65,-0.2333,0.0676,0.3009,0.171076,32.875,-403.129867,-403.121625,-403.120681,-403.162025,9
69779,CC12CC3(C)OC3C1O2,3.3484,74.32,-0.2569,0.0609,0.3178,0.157743,32.435,-423.00743,-422.999185,-422.998241,-423.039662,9
69780,CC12CC3(O)CC3C1N2,1.8915,77.78,-0.2294,0.0686,0.298,0.171326,33.399,-403.117961,-403.109758,-403.108814,-403.149999,9
69781,CC12CC3(O)CC3C1O2,1.0632,74.3,-0.2512,0.0702,0.3213,0.158641,32.67,-423.007539,-422.999446,-422.998502,-423.039491,9
69782,CC12CN1C1CC1(O)C2,1.801,78.29,-0.217,0.0778,0.2948,0.170885,33.341,-403.118189,-403.109979,-403.109035,-403.150252,9
69783,OC12CC1C1CC1(O)C2,1.2265,74.55,-0.2446,0.0804,0.3251,0.159273,32.937,-423.004091,-422.996057,-422.995113,-423.035979,9
69784,CC12CC1C1CC1C2=O,3.0657,78.64,-0.2318,-0.0172,0.2147,0.160083,31.245,-385.894767,-385.886933,-385.885989,-385.926759,9
69785,CC12CC1C1CN1C2=O,3.9389,75.21,-0.2468,-0.0107,0.2361,0.148476,30.225,-401.9413,-401.933634,-401.93269,-401.973121,9
69786,CC12CC1C1NC1C2=O,3.3323,75.27,-0.2265,-0.0236,0.2028,0.148669,30.393,-401.935186,-401.927511,-401.926567,-401.967051,9
69787,CC12CC1C1OC1C2=O,3.0353,71.29,-0.2402,-0.0367,0.2035,0.135956,29.593,-421.817517,-421.809941,-421.808997,-421.849346,9
69788,CC12CC1N1CC1C2=O,2.2557,75.35,-0.2407,-0.0297,0.2109,0.14807,30.428,-401.927246,-401.919513,-401.918569,-401.959187,9
69789,CC12CN1C1CC1C2=O,2.1547,75.36,-0.2385,-0.0288,0.2097,0.147971,30.51,-401.92945,-401.921717,-401.920773,-401.961387,9
69790,CC12NC1C1CC1C2=O,3.3727,75.36,-0.2245,-0.0213,0.2032,0.148628,30.425,-401.938214,-401.930539,-401.929594,-401.970064,9
69791,CC12NC1C1CN1C2=O,4.4053,71.93,-0.2366,-0.0142,0.2225,0.137033,29.406,-417.983712,-417.976213,-417.975269,-418.015375,9
69792,CC12NC1C1NC1C2=O,3.8394,72.07,-0.219,-0.0307,0.1883,0.136769,29.781,-417.968052,-417.960432,-417.959488,-417.999923,9
69793,CC12NC1C1OC1C2=O,3.9885,68.0,-0.2334,-0.0433,0.19,0.124076,28.953,-437.850135,-437.842624,-437.84168,-437.881959,9
69794,CC12OC1C1CC1C2=O,2.9802,71.56,-0.2377,-0.0334,0.2043,0.13582,29.751,-421.823064,-421.815452,-421.814508,-421.854918,9
69795,CC12OC1C1CN1C2=N,2.4619,73.26,-0.2454,-0.0104,0.235,0.136664,29.473,-417.973971,-417.966479,-417.965535,-418.005618,9
69796,CC12OC1C1CN1C2=O,3.596,68.32,-0.2468,-0.0267,0.2201,0.124207,28.71,-437.867897,-437.860462,-437.859518,-437.899571,9
69797,CC12OC1C1NC1C2=O,3.8346,68.22,-0.2331,-0.042,0.1911,0.123974,29.09,-437.852739,-437.845181,-437.844237,-437.884621,9
69798,CC12OC1C1OC1C2=O,3.5629,64.13,-0.2457,-0.0551,0.1906,0.111219,28.3,-457.733293,-457.72583,-457.724886,-457.765147,9
69799,OC12CC1C1CC1C2=O,2.9772,71.71,-0.2352,-0.0315,0.2037,0.136511,29.871,-421.818018,-421.810636,-421.809692,-421.849532,9
69800,OC12CC1C1CN1C2=O,3.3445,68.14,-0.2512,-0.0239,0.2272,0.124597,29.105,-437.862744,-437.855361,-437.854417,-437.89435,9
69801,OC12CC1C1NC1C2=O,3.3762,68.4,-0.2327,-0.038,0.1947,0.124992,29.095,-437.857972,-437.850705,-437.849761,-437.889415,9
69802,OC12CC1C1OC1C2=O,2.1818,64.48,-0.2453,-0.0513,0.194,0.112179,28.347,-457.739686,-457.732489,-457.731545,-457.771123,9
69803,OC12CC1N1CC1C2=O,2.1475,68.55,-0.2382,-0.045,0.1932,0.124314,29.166,-437.849048,-437.841697,-437.840753,-437.880619,9
69804,CC12CC1C1CC1C=C2,0.3849,87.73,-0.2212,0.0248,0.246,0.184627,32.316,-349.949655,-349.941892,-349.940948,-349.981282,9
69805,CC12CC1C1NC1C=C2,1.4596,84.25,-0.2262,0.0164,0.2426,0.173306,31.403,-365.992202,-365.984615,-365.983671,-366.023687,9
69806,CC12CC1C1OC1C=C2,1.9339,80.1,-0.2378,0.0019,0.2398,0.160548,30.638,-385.877261,-385.869769,-385.868825,-385.90871,9
69807,CC12CC1N1CC1C=C2,1.0695,84.67,-0.2242,0.0158,0.24,0.172577,31.505,-365.983589,-365.975948,-365.975004,-366.015115,9
69808,CC12NC1C1CC1C=C2,1.5247,84.27,-0.2257,0.0191,0.2448,0.173264,31.42,-365.994299,-365.986719,-365.985775,-366.025767,9
69809,CC12NC1C1NC1C=C2,2.6327,80.87,-0.2276,0.0105,0.2381,0.161648,30.638,-382.028554,-382.021072,-382.020128,-382.060003,9
69810,CC12NC1C1OC1C=C2,3.2693,76.66,-0.2417,-0.0038,0.2379,0.148884,29.855,-401.912992,-401.905613,-401.904669,-401.944395,9
69811,CC12OC1C1CC1C=C2,1.7945,80.35,-0.2354,0.0053,0.2407,0.160479,30.747,-385.881632,-385.874103,-385.873158,-385.913123,9
69812,CC12OC1C1NC1C=C2,3.0572,76.92,-0.2423,-0.0027,0.2396,0.14882,29.964,-401.915289,-401.907863,-401.906918,-401.946754,9
69813,CC12OC1C1OC1C=C2,3.2768,72.8,-0.2566,-0.017,0.2395,0.135979,29.207,-421.798457,-421.791126,-421.790182,-421.829883,9
69814,OC12CC1C1CC1C=C2,1.1153,80.17,-0.2258,0.0197,0.2454,0.160756,31.285,-385.872399,-385.864867,-385.863923,-385.903834,9
69815,OC12CC1C1NC1C=C2,0.642,76.71,-0.2306,0.0121,0.2427,0.149418,30.374,-401.91512,-401.907762,-401.906818,-401.946413,9
69816,OC12CC1C1OC1C=C2,1.167,72.71,-0.2427,-0.0024,0.2403,0.136649,29.594,-421.799907,-421.792654,-421.79171,-421.83115,9
69817,OC12CC1N1CC1C=C2,2.3375,77.19,-0.2279,0.0105,0.2385,0.148661,30.482,-401.905763,-401.898344,-401.8974,-401.937109,9
69818,CC12CC1C1CC1CC2,0.2742,88.43,-0.2341,0.0801,0.3142,0.208511,33.746,-351.150487,-351.142471,-351.141526,-351.182239,9
69819,CC12CC1C1CC1CO2,1.0379,81.23,-0.2176,0.0739,0.2915,0.18424,32.391,-387.066839,-387.059056,-387.058112,-387.098437,9
69820,CC12CC1C1CC1OC2,1.3931,81.76,-0.2331,0.084,0.3171,0.184175,32.283,-387.069993,-387.062182,-387.061238,-387.101626,9
69821,CC12CC1C1NC1CO2,1.693,77.97,-0.2186,0.0643,0.2829,0.172781,31.558,-403.110304,-403.102641,-403.101696,-403.141869,9
69822,CC12CC1C1OC1CC2,1.9169,81.03,-0.2492,0.0778,0.327,0.184458,32.093,-387.079299,-387.071507,-387.070562,-387.110992,9
69823,CC12CC1C1OC1CO2,1.1072,74.04,-0.2299,0.0691,0.299,0.159865,30.851,-422.994523,-422.986908,-422.985964,-423.02613,9
69824,CC12CC1N1CC1CC2,1.2746,85.44,-0.2143,0.0848,0.2991,0.196518,32.943,-367.184986,-367.177089,-367.176145,-367.216635,9
69825,CC12CC1N1CC1CO2,1.2092,78.38,-0.2167,0.0824,0.2991,0.172169,31.603,-403.099792,-403.09212,-403.091176,-403.131298,9
69826,CC12CCC3CC3C1O2,1.7626,81.37,-0.2493,0.0838,0.3331,0.184117,32.341,-387.086051,-387.078135,-387.077191,-387.117893,9
69827,CC12CCC3NC3C1N2,2.8927,81.45,-0.2251,0.0664,0.2915,0.185759,32.044,-383.240534,-383.232733,-383.231789,-383.272271,9
69828,CC12CCC3NC3C1O2,3.0427,78.07,-0.2383,0.069,0.3073,0.172654,31.493,-403.123722,-403.115947,-403.115003,-403.155488,9
69829,CC12CCC3OC3C1N2,2.7551,77.38,-0.2345,0.0661,0.3007,0.172938,31.323,-403.124209,-403.116471,-403.115527,-403.155962,9
69830,CC12CCC3OC3C1O2,3.279,73.94,-0.2623,0.0632,0.3255,0.159861,30.74,-423.007013,-422.999314,-422.99837,-423.038784,9
69831,CC12CCN3CC3C1N2,1.0181,80.99,-0.2243,0.0683,0.2927,0.185428,31.989,-383.227937,-383.220191,-383.219246,-383.25956,9
69832,CC12CCN3CC3C1O2,1.3279,77.71,-0.2271,0.0686,0.2957,0.172279,31.454,-403.116444,-403.108674,-403.10773,-403.148227,9
69833,CC12CN1C1CC1OC2,1.2039,77.88,-0.2168,0.0818,0.2986,0.172107,31.62,-403.098105,-403.090423,-403.089479,-403.129654,9
69834,CC12COC3CC3C1N2,1.9014,78.07,-0.2295,0.0847,0.3142,0.172772,31.468,-403.115389,-403.107659,-403.106715,-403.14705,9
69835,CC12COC3CC3C1O2,2.5182,74.77,-0.2475,0.0843,0.3317,0.159688,30.888,-422.999792,-422.992077,-422.991133,-423.031531,9
69836,OC12CC1C1CC1CC2,1.2332,80.99,-0.2377,0.0787,0.3164,0.184789,32.638,-387.074995,-387.067261,-387.066317,-387.106493,9
69837,OC12CC1C1CC1OC2,0.4838,74.29,-0.2329,0.0734,0.3063,0.160479,31.164,-422.992803,-422.985292,-422.984348,-423.024148,9
69838,OC12CC1C1CN1CC2,2.2612,77.52,-0.2162,0.0719,0.2882,0.172932,31.741,-403.107785,-403.100177,-403.099232,-403.139244,9
69839,OC12CC1C1OC1CC2,1.7939,73.65,-0.2519,0.0659,0.3179,0.160665,31.014,-423.003511,-422.995976,-422.995031,-423.034994,9
69840,OC12CC1N1CC1CC2,2.567,78.06,-0.2171,0.0728,0.29,0.172741,31.858,-403.108959,-403.101335,-403.100391,-403.140359,9
69841,CC12CC(C1)C1CC21O,1.204,81.43,-0.2416,0.075,0.3166,0.183519,33.207,-387.054048,-387.046167,-387.045223,-387.085545,9
69842,CC12CC(O1)C1CC21O,1.0183,74.05,-0.238,0.0715,0.3095,0.159073,32.005,-422.981946,-422.974169,-422.973225,-423.013453,9
69843,CC12CC1C1CC2(C)C1,0.2228,88.49,-0.2399,0.0866,0.3266,0.207142,34.347,-351.129891,-351.121733,-351.120789,-351.161641,9
69844,CC12CC1C1CC2(C)O1,1.5085,80.9,-0.2369,0.0898,0.3267,0.182879,33.141,-387.052607,-387.044601,-387.043657,-387.084312,9
69845,CC12CC1C1CC2(O)C1,1.2385,81.24,-0.2392,0.074,0.3132,0.183698,33.119,-387.057218,-387.049362,-387.048418,-387.088702,9
69846,CC12CC1N1CC2(O)C1,1.0091,77.53,-0.217,0.0622,0.2791,0.171958,32.303,-403.080275,-403.072519,-403.071575,-403.111739,9
69847,CC12CN1C1CC2(C)C1,1.5387,85.0,-0.2241,0.0841,0.3082,0.195383,33.568,-367.169808,-367.161784,-367.160839,-367.201466,9
69848,CC12CN1C1CC2(O)C1,1.9351,77.82,-0.2254,0.0688,0.2942,0.171832,32.385,-403.096145,-403.088398,-403.087454,-403.127574,9
69849,CC12NC1C1CC2(C)C1,1.554,85.08,-0.2181,0.0786,0.2967,0.195723,33.547,-367.173649,-367.16563,-367.164686,-367.205309,9
69850,CC12NC1C1CC2(C)O1,1.4522,77.58,-0.2265,0.0779,0.3044,0.171288,32.418,-403.095095,-403.087184,-403.086239,-403.126769,9
69851,CC12NC1C1CC2(O)C1,1.3751,77.66,-0.219,0.0719,0.2909,0.172157,32.396,-403.100693,-403.092898,-403.091954,-403.132216,9
69852,CC12OC1C1CC2(C)C1,1.8407,80.94,-0.2438,0.0817,0.3255,0.182859,32.951,-387.059844,-387.051855,-387.050911,-387.091552,9
69853,CC12OC1C1CC2(C)O1,0.5608,73.49,-0.2331,0.0762,0.3093,0.15842,31.82,-422.979404,-422.971531,-422.970587,-423.011113,9
69854,CC12OC1C1CC2(O)C1,2.4798,73.78,-0.2467,0.0685,0.3152,0.159313,31.745,-422.986717,-422.979009,-422.978065,-423.0182,9
69855,OC12CC1C1CC2(O)C1,1.9877,74.0,-0.2324,0.065,0.2974,0.159959,32.038,-422.981347,-422.973693,-422.972749,-423.012695,9
69856,OC12CC1N1CC2(O)C1,2.1228,70.4,-0.2176,0.0542,0.2718,0.148208,31.218,-439.003543,-438.996001,-438.995056,-439.034847,9
69857,CC12CC1C1CC21C#C,0.7976,86.91,-0.2025,0.0382,0.2407,0.15756,33.966,-348.65833,-348.649874,-348.64893,-348.69074,9
69858,CC12CC1C1CC21C#N,4.2966,80.95,-0.2286,0.0177,0.2463,0.147603,31.612,-364.766498,-364.758465,-364.757521,-364.79871,9
69859,CC12CC1C1NC21C#C,1.3307,83.81,-0.2044,0.0271,0.2315,0.146072,33.082,-364.698861,-364.690561,-364.689617,-364.731185,9
69860,CC12CC1C1NC21C#N,3.4019,77.96,-0.2297,0.0055,0.2352,0.135891,30.862,-380.804541,-380.796629,-380.795685,-380.836692,9
69861,CC12CC1C1OC21C#C,2.0037,79.48,-0.2254,0.0127,0.2381,0.133293,32.308,-384.581444,-384.573247,-384.572302,-384.613742,9
69862,CC12CC1C1OC21C#N,4.2747,73.75,-0.2511,-0.0103,0.2407,0.12305,30.178,-400.685191,-400.677362,-400.676418,-400.717318,9
69863,CC12CC1N1CC21C#C,1.6876,83.12,-0.217,0.018,0.235,0.145718,33.04,-364.694184,-364.685877,-364.684933,-364.726506,9
69864,CC12CC1N1CC21C#N,4.5529,77.26,-0.2432,-0.0035,0.2397,0.135504,30.868,-380.799792,-380.791858,-380.790914,-380.831946,9
69865,CC12CN1C1CC21C#C,1.1685,83.21,-0.2137,0.0308,0.2445,0.145883,33.054,-364.698138,-364.689832,-364.688888,-364.730459,9
69866,CC12CN1C1CC21C#N,3.692,77.44,-0.2399,0.0095,0.2493,0.135774,30.796,-380.805149,-380.797241,-380.796297,-380.837286,9
69867,CC12NC1C1CC21C#C,1.7605,83.59,-0.2044,0.0362,0.2405,0.146025,33.188,-364.701308,-364.693003,-364.692059,-364.733608,9
69868,CC12NC1C1CC21C#N,4.327,77.67,-0.2281,0.0157,0.2439,0.135988,30.855,-380.809372,-380.80148,-380.800536,-380.841495,9
69869,CC12NC1C1NC21C#C,2.7153,80.64,-0.2019,0.0244,0.2264,0.134198,32.45,-380.730865,-380.72266,-380.721716,-380.763138,9
69870,CC12NC1C1NC21C#N,3.8709,74.84,-0.2248,0.0029,0.2278,0.123991,30.237,-396.836432,-396.828616,-396.827672,-396.868536,9
69871,CC12NC1C1OC21C#C,3.4987,76.28,-0.2222,0.0106,0.2327,0.121464,31.642,-400.613259,-400.605159,-400.604215,-400.645517,9
69872,CC12NC1C1OC21C#N,4.9797,70.6,-0.2431,-0.0125,0.2305,0.111188,29.525,-416.716881,-416.709145,-416.708201,-416.748975,9
69873,CC12OC1C1CC21C#C,1.4021,79.6,-0.221,0.0289,0.2499,0.133295,32.488,-384.588439,-384.580201,-384.579257,-384.620759,9
69874,CC12OC1C1CC21C#N,3.2941,73.82,-0.2517,0.0081,0.2598,0.123194,30.19,-400.695725,-400.687889,-400.686945,-400.727877,9
69875,CC12OC1C1NC21C#C,2.9261,76.65,-0.2188,0.0175,0.2363,0.121495,31.74,-400.618095,-400.609957,-400.609012,-400.650394,9
69876,CC12OC1C1NC21C#N,3.0884,71.0,-0.2471,-0.0044,0.2427,0.111276,29.528,-416.722943,-416.715193,-416.714249,-416.75507,9
69877,CC12OC1C1OC21C#C,3.2586,72.41,-0.2432,0.0031,0.2463,0.108737,30.942,-420.499135,-420.491102,-420.490158,-420.531413,9
69878,CC12OC1C1OC21C#N,4.0148,66.87,-0.2757,-0.0205,0.2552,0.098471,28.806,-436.601962,-436.594299,-436.593355,-436.634065,9
69879,NC12CC1C1NC21C#N,2.4372,74.65,-0.2328,0.0029,0.2357,0.125133,30.411,-396.849789,-396.842095,-396.841151,-396.881686,9
69880,NC12CC1C1OC21C#N,3.2437,70.38,-0.2513,-0.0128,0.2385,0.112271,29.767,-416.730191,-416.722572,-416.721628,-416.762063,9
69881,NC12CC1N1CC21C#N,3.8326,73.88,-0.2448,-0.0053,0.2395,0.124774,30.374,-396.845469,-396.837766,-396.836822,-396.87736,9
69882,OC12CC1C1CC21C#C,1.3319,79.97,-0.2017,0.0309,0.2326,0.134028,32.655,-384.581481,-384.573389,-384.572445,-384.613555,9
69883,OC12CC1C1CC21C#N,3.9633,73.92,-0.2276,0.0114,0.239,0.123977,30.331,-400.688412,-400.680746,-400.679802,-400.720287,9
69884,OC12CC1C1NC21C#C,0.5705,76.78,-0.2092,0.0252,0.2344,0.12248,31.847,-400.619535,-400.611575,-400.610631,-400.651528,9
69885,OC12CC1C1NC21C#N,3.2854,70.97,-0.2355,0.0034,0.2389,0.112293,29.605,-416.724875,-416.717324,-416.71638,-416.756661,9
69886,OC12CC1C1OC21C#C,1.0109,72.48,-0.2305,0.0103,0.2408,0.109671,31.098,-420.501594,-420.493732,-420.492788,-420.533558,9
69887,OC12CC1C1OC21C#N,3.8847,66.78,-0.2575,-0.013,0.2444,0.099421,28.939,-436.604923,-436.597454,-436.596509,-436.636684,9
69888,OC12CC1N1CC21C#C,0.4679,76.17,-0.2173,0.0112,0.2286,0.122293,31.642,-400.61667,-400.608762,-400.607818,-400.64862,9
69889,OC12CC1N1CC21C#N,3.7059,70.27,-0.2437,-0.0097,0.234,0.111995,29.49,-416.721109,-416.713581,-416.712637,-416.752883,9
69890,CC12CC1C1CC21C=O,3.3274,81.42,-0.2181,-0.0204,0.1977,0.158131,32.417,-385.839339,-385.831089,-385.830144,-385.871751,9
69891,CC12CC1C1NC21C=O,2.9601,78.47,-0.2173,-0.0325,0.1848,0.1467,31.482,-401.881251,-401.873184,-401.872239,-401.913485,9
69892,CC12CC1C1OC21C=O,4.1168,74.03,-0.2385,-0.0419,0.1965,0.133472,30.993,-421.756752,-421.748632,-421.747687,-421.789277,9
69893,CC12CC1N1CC21C=O,3.9559,77.41,-0.2316,-0.0392,0.1924,0.146144,31.624,-401.871204,-401.86303,-401.862086,-401.903664,9
69894,CC12CN1C1CC21C=O,2.7092,77.74,-0.2303,-0.0282,0.2021,0.14623,31.649,-401.878664,-401.870522,-401.869578,-401.911024,9
69895,CC12NC1C1CC21C=O,3.9291,77.9,-0.2175,-0.022,0.1955,0.146412,31.711,-401.8813,-401.873131,-401.872187,-401.913722,9
69896,CC12NC1C1NC21C=O,4.136,75.07,-0.2136,-0.0349,0.1787,0.134811,30.854,-417.912243,-417.904252,-417.903308,-417.944463,9
69897,CC12NC1C1OC21C=O,5.2325,70.65,-0.232,-0.0445,0.1874,0.121586,30.355,-437.787928,-437.779874,-437.77893,-437.820471,9
69898,CC12OC1C1CC21C=O,2.6624,73.75,-0.2392,-0.0288,0.2104,0.133552,31.081,-421.767718,-421.759582,-421.758637,-421.800205,9
69899,CC12OC1C1NC21C=O,3.3406,70.92,-0.2341,-0.041,0.1932,0.122038,30.177,-437.798584,-437.79064,-437.789696,-437.830853,9
69900,CC12OC1C1OC21C=O,4.3967,66.77,-0.2559,-0.0498,0.2061,0.108827,29.663,-457.67322,-457.665219,-457.664275,-457.705821,9
69901,OC12CC1C1CC21C=O,2.8225,74.16,-0.2197,-0.0265,0.1932,0.134301,31.275,-421.761097,-421.753116,-421.752172,-421.79329,9
69902,OC12CC1C1NC21C=O,3.0114,71.13,-0.2222,-0.0383,0.1839,0.12296,30.322,-437.80149,-437.793705,-437.792761,-437.833493,9
69903,OC12CC1C1OC21C=O,3.5398,66.6,-0.2433,-0.0432,0.2001,0.109828,29.809,-457.677471,-457.669656,-457.668712,-457.70971,9
69904,OC12CC1N1CC21C=O,2.8691,70.12,-0.2359,-0.045,0.1909,0.122351,30.458,-437.792424,-437.784536,-437.783592,-437.824636,9
69905,CC12CC1C1CC2C1=O,2.6411,78.52,-0.2324,0.004,0.2364,0.16058,30.401,-385.874076,-385.866637,-385.865693,-385.905602,9
69906,CC12CC1C1NC2C1=O,1.6786,75.61,-0.2383,0.0022,0.2405,0.149165,29.647,-401.91484,-401.907503,-401.906558,-401.946331,9
69907,CC12CC1C1OC2C1=O,2.5181,71.44,-0.2485,-0.0096,0.2389,0.136131,29.073,-421.794626,-421.787316,-421.786371,-421.826183,9
69908,CC12CN1C1CC2C1=O,3.2623,75.35,-0.2333,-0.0083,0.225,0.148403,29.782,-401.909433,-401.90208,-401.901135,-401.940891,9
69909,CC12NC1C1CC2C1=O,2.2877,75.0,-0.2357,0.0006,0.2364,0.149031,29.601,-401.917651,-401.910363,-401.909419,-401.949079,9
69910,CC12NC1C1NC2C1=O,1.7979,72.33,-0.2305,-0.0001,0.2304,0.137393,28.962,-417.949007,-417.941784,-417.94084,-417.980411,9
69911,CC12NC1C1OC2C1=O,3.0926,68.03,-0.242,-0.0136,0.2284,0.124481,28.327,-437.828404,-437.821223,-437.820278,-437.859873,9
69912,CC12OC1C1CC2C1=O,1.0338,71.32,-0.2485,-0.0074,0.2411,0.136177,28.94,-421.804323,-421.797088,-421.796144,-421.835779,9
69913,CC12OC1C1NC2C1=O,0.5584,68.54,-0.2547,-0.0087,0.246,0.124562,28.281,-437.835193,-437.828018,-437.827074,-437.866649,9
69914,CC12OC1C1OC2C1=O,1.8351,64.4,-0.2652,-0.0225,0.2427,0.11164,27.633,-457.713582,-457.706455,-457.705511,-457.745095,9
69915,OC12CC1C1CC2C1=O,3.6449,71.52,-0.2331,0.0024,0.2355,0.136808,29.285,-421.795166,-421.788026,-421.787082,-421.826378,9
69916,OC12CC1C1NC2C1=O,2.69,68.54,-0.2387,0.0008,0.2396,0.125482,28.482,-437.835445,-437.828438,-437.827494,-437.866582,9
69917,OC12CC1C1OC2C1=O,3.034,64.44,-0.2481,-0.0118,0.2363,0.112463,27.897,-457.714381,-457.707416,-457.706471,-457.745551,9
69918,CC12CC1C1CC2C=C1,0.188,85.14,-0.2335,0.0197,0.2531,0.185451,30.742,-349.942716,-349.935613,-349.934669,-349.973526,9
69919,CC12CC1C1OC2C=C1,1.5174,77.36,-0.2325,0.0086,0.2411,0.161125,29.476,-385.86133,-385.85437,-385.853426,-385.89212,9
69920,CC12NC1C1OC2C=C1,1.7355,73.97,-0.2319,0.0154,0.2472,0.149312,28.886,-401.901157,-401.894259,-401.893315,-401.931933,9
69921,CC12OC1C1CC2C=C1,1.6693,77.61,-0.2338,0.019,0.2528,0.160986,29.445,-385.870162,-385.863182,-385.862237,-385.900974,9
69922,CC12OC1C1NC2C=C1,1.5186,73.6,-0.2219,0.0146,0.2365,0.149446,28.858,-401.904075,-401.897167,-401.896223,-401.934872,9
69923,CC12OC1C1OC2C=C1,0.4549,69.88,-0.2365,0.006,0.2425,0.136579,28.216,-421.785899,-421.779075,-421.77813,-421.816659,9
69924,OC12CC1C1CC2C=C1,1.1611,77.8,-0.2317,0.0158,0.2475,0.161705,29.67,-385.865135,-385.858305,-385.857361,-385.895685,9
69925,OC12CC1C1OC2C=C1,2.6538,69.99,-0.2351,0.0042,0.2393,0.137331,28.396,-421.781478,-421.774804,-421.77386,-421.811986,9
69926,CC12CC1C1CC=CC21,0.2612,86.84,-0.2335,0.0276,0.2611,0.184375,31.553,-349.941916,-349.93425,-349.933306,-349.973568,9
69927,CC12CC1C1OC=NC21,1.8051,74.45,-0.2444,0.0208,0.2652,0.149504,28.739,-401.93556,-401.928381,-401.927437,-401.966893,9
69928,CC12NC1C1OC=NC21,3.0766,71.3,-0.2319,0.0276,0.2596,0.137867,27.988,-417.972892,-417.965857,-417.964913,-418.004078,9
69929,CC12OC1C1CC=CC21,1.6585,79.71,-0.2338,0.0278,0.2616,0.15997,30.183,-385.86867,-385.861161,-385.860217,-385.900294,9
69930,CC12OC1C1OC=NC21,2.6767,67.52,-0.2495,0.0195,0.269,0.125059,27.265,-437.858774,-437.851819,-437.850875,-437.889946,9
69931,OC12CC1C1CC=CC21,1.124,79.18,-0.2304,0.0247,0.255,0.160778,30.415,-385.864457,-385.857089,-385.856145,-385.895808,9
69932,OC12CC1C1OC=NC21,1.0857,66.93,-0.244,0.0174,0.2614,0.125848,27.574,-437.857866,-437.850996,-437.850052,-437.888883,9
69933,OC12CC1N1CC=CC21,0.5108,76.08,-0.2054,0.0169,0.2223,0.149044,29.397,-401.899701,-401.892578,-401.891633,-401.930806,9
69934,CC12CC1C1CCC1=C2,0.3579,89.32,-0.2159,0.0202,0.2362,0.184097,32.052,-349.929889,-349.922119,-349.921175,-349.961573,9
69935,CC12CC1C1COC1=N2,3.3735,76.41,-0.2344,0.01,0.2444,0.148842,29.474,-401.911765,-401.904431,-401.903487,-401.943166,9
69936,CC12CC1C1OCC1=C2,1.5751,81.65,-0.2296,0.0008,0.2305,0.160252,30.39,-385.842662,-385.835116,-385.834172,-385.874259,9
69937,CC12NC1C1CCC1=C2,1.1672,85.79,-0.222,0.0159,0.238,0.172667,31.231,-365.971522,-365.96389,-365.962946,-366.003124,9
69938,CC12NC1C1OCC1=C2,2.5531,78.17,-0.2326,-0.0028,0.2298,0.14861,29.648,-401.879719,-401.872277,-401.871333,-401.911265,9
69939,CC12OC1C1CCC1=C2,1.4542,81.8,-0.2329,0.0038,0.2367,0.159816,30.581,-385.858073,-385.850491,-385.849547,-385.889704,9
69940,CC12OC1C1OCC1=C2,2.576,74.24,-0.2465,-0.0153,0.2313,0.135772,28.976,-421.764668,-421.75728,-421.756336,-421.796245,9
69941,OC12CC1C1CCC1=C2,1.6038,81.5,-0.2211,0.0155,0.2366,0.16027,30.999,-385.851884,-385.844341,-385.843396,-385.883388,9
69942,OC12CC1C1OCC1=C2,1.8111,73.95,-0.2338,-0.0047,0.2291,0.136446,29.306,-421.763973,-421.756659,-421.755715,-421.795384,9
69943,CC12CC1C1CCC1C2,0.2496,88.14,-0.2496,0.0782,0.3278,0.20814,33.198,-351.151516,-351.143515,-351.142571,-351.183466,9
69944,CC12CC1C1CCC1O2,1.2475,81.14,-0.2246,0.0744,0.2991,0.183689,31.943,-387.075636,-387.067812,-387.066868,-387.10756,9
69945,CC12CC1C1COC1C2,1.7191,81.17,-0.2432,0.08,0.3232,0.184559,31.325,-387.077509,-387.069859,-387.068915,-387.109146,9
69946,CC12CC1C1OCC1C2,1.9019,80.82,-0.2407,0.0749,0.3155,0.184325,31.444,-387.075471,-387.067673,-387.066729,-387.10751,9
69947,CC12CC1C1OCC1O2,1.3076,74.16,-0.236,0.0665,0.3024,0.159866,30.15,-422.998347,-422.990762,-422.989818,-423.030268,9
69948,CC12CC3CCC3C1O2,1.7478,81.19,-0.2494,0.0845,0.3339,0.183948,31.722,-387.086265,-387.078433,-387.077489,-387.118184,9
69949,CC12CC3COC3C1N2,2.7859,77.29,-0.2381,0.0616,0.2997,0.173097,30.515,-403.120435,-403.112786,-403.111842,-403.152399,9
69950,CC12CC3COC3C1O2,3.1236,73.77,-0.2371,0.0654,0.3025,0.160235,29.911,-423.004601,-422.997089,-422.996145,-423.036272,9
69951,CC12CC3OCC3C1N2,2.1747,77.46,-0.2311,0.0789,0.31,0.173368,30.445,-403.123134,-403.11563,-403.114686,-403.154672,9
69952,CC12CC3OCC3C1O2,2.8683,74.1,-0.2387,0.0816,0.3203,0.160086,29.973,-423.007298,-422.999749,-422.998805,-423.039054,9
69953,CC12CN1C1COC1C2,0.8223,77.73,-0.227,0.0814,0.3084,0.172737,30.513,-403.115713,-403.10822,-403.107276,-403.147204,9
69954,OC12CC1C1CCC1C2,1.1584,80.64,-0.2511,0.0793,0.3304,0.184434,32.11,-387.074981,-387.067258,-387.066314,-387.106667,9
69955,OC12CC1C1COC1C2,0.5806,73.72,-0.2434,0.0777,0.3211,0.160833,30.239,-423.000832,-422.993461,-422.992517,-423.032206,9
69956,OC12CC1C1OCC1C2,1.9099,73.42,-0.2432,0.0702,0.3134,0.160596,30.359,-422.998824,-422.991293,-422.990349,-423.030612,9
69957,CC12CC1C1CCC21C,0.3173,88.72,-0.2246,0.0874,0.312,0.205922,35.289,-351.115252,-351.106665,-351.105721,-351.147505,9
69958,CC12CC1C1CCC21O,1.065,81.7,-0.2176,0.0746,0.2922,0.182173,34.227,-387.042441,-387.034073,-387.033129,-387.074524,9
69959,CC12CC1C1COC21C,1.71,81.59,-0.236,0.0749,0.3109,0.182028,33.701,-387.043133,-387.034746,-387.033802,-387.075336,9
69960,CC12CC1C1OCC21C,2.0605,81.37,-0.2374,0.0681,0.3054,0.182272,33.488,-387.038675,-387.030366,-387.029421,-387.070792,9
69961,CC12CC1C1OCC21O,0.9739,74.53,-0.2315,0.0589,0.2904,0.158445,32.409,-422.964625,-422.956549,-422.955605,-422.996556,9
69962,CC12CCC1C1CC21O,1.4389,81.33,-0.2206,0.0684,0.2889,0.182391,34.029,-387.04029,-387.032032,-387.031087,-387.072245,9
69963,CC12CCN1C1CC21O,2.4227,78.03,-0.209,0.0711,0.2801,0.170497,33.325,-403.078379,-403.07017,-403.069226,-403.110327,9
69964,CC12CN1C1CCC21C,1.6726,84.95,-0.2136,0.0781,0.2918,0.194115,34.582,-367.154993,-367.146472,-367.145528,-367.18726,9
69965,CC12CN1C1CCC21O,2.2118,78.07,-0.211,0.066,0.277,0.170374,33.495,-403.08142,-403.07314,-403.072196,-403.113469,9
69966,CC12CN1C1COC21C,0.8,77.96,-0.225,0.0609,0.2859,0.170221,32.962,-403.081424,-403.073124,-403.07218,-403.113611,9
69967,CC12COC1C1CC21O,1.8042,74.16,-0.2424,0.0682,0.3106,0.158346,32.488,-422.962753,-422.954614,-422.95367,-422.994763,9
69968,CC12NC1C1CCC21C,1.7024,85.64,-0.2158,0.0806,0.2964,0.194391,34.568,-367.158621,-367.150116,-367.149172,-367.19086,9
69969,CC12NC1C1CCC21O,0.9717,78.52,-0.2162,0.0758,0.292,0.170614,33.536,-403.085514,-403.077208,-403.076263,-403.117609,9
69970,CC12NC1C1COC21C,2.9715,78.54,-0.2217,0.0707,0.2924,0.170434,32.959,-403.081382,-403.07312,-403.072176,-403.113491,9
69971,CC12NC1C1OCC21C,3.2885,78.28,-0.223,0.067,0.2899,0.170588,32.802,-403.076976,-403.068744,-403.0678,-403.109077,9
69972,CC12NC1C1OCC21O,2.1538,71.32,-0.2258,0.0588,0.2846,0.146796,31.713,-439.002466,-438.994474,-438.99353,-439.034362,9
69973,CC12OC1C1CCC21C,1.7642,81.62,-0.2426,0.0791,0.3217,0.181483,33.973,-387.045877,-387.037377,-387.036432,-387.078208,9
69974,CC12OC1C1CCC21O,1.8321,74.56,-0.2365,0.0699,0.3064,0.157743,32.894,-422.971827,-422.963555,-422.962611,-423.00398,9
69975,CC12OC1C1COC21C,2.8126,74.6,-0.2368,0.0632,0.3,0.157591,32.312,-422.968078,-422.959844,-422.9589,-423.000246,9
69976,CC12OC1C1OCC21C,3.1624,74.3,-0.2391,0.0562,0.2953,0.157713,32.169,-422.963344,-422.955137,-422.954192,-422.995506,9
69977,CC12OC1C1OCC21O,2.4112,67.4,-0.2435,0.0506,0.2941,0.133936,31.05,-458.887894,-458.87995,-458.879006,-458.919824,9
69978,CC12OCC1C1CC21O,0.7516,74.27,-0.2347,0.0713,0.306,0.158344,32.584,-422.967068,-422.958933,-422.957988,-422.999039,9
69979,OC12CC1C1CCC21O,2.393,74.24,-0.2122,0.0625,0.2747,0.158829,32.788,-422.968315,-422.960359,-422.959414,-423.000005,9
69980,OC12CC1C1OCC21O,2.0637,67.25,-0.225,0.0499,0.2749,0.135049,31.003,-458.889626,-458.881968,-458.881024,-458.921137,9
69981,CC12CC1C1CC2CO1,1.6622,80.43,-0.2407,0.0878,0.3286,0.18551,30.544,-387.082382,-387.075226,-387.074282,-387.113343,9
69982,CC12CC1C1CCC2C1,0.167,87.41,-0.245,0.0864,0.3314,0.209742,32.02,-351.160955,-351.153587,-351.152643,-351.192013,9
69983,CC12CC1C1CCC2O1,1.3558,79.87,-0.2455,0.0855,0.331,0.185619,30.68,-387.086519,-387.079305,-387.07836,-387.117549,9
69984,CC12CC1C1COC2C1,1.5758,80.49,-0.2395,0.0881,0.3276,0.185455,30.615,-387.08286,-387.075665,-387.074721,-387.113856,9
69985,CC12CC1C1COC2O1,1.7192,72.81,-0.2511,0.0866,0.3377,0.161586,29.064,-423.011081,-423.004097,-423.003153,-423.042014,9
69986,CC12CC1C1OCC2O1,1.8576,72.75,-0.2512,0.0891,0.3403,0.16153,29.05,-423.010494,-423.003541,-423.002597,-423.041386,9
69987,CC12CN1C1COC2C1,0.6346,77.15,-0.223,0.0915,0.3146,0.173651,29.824,-403.121946,-403.114886,-403.113942,-403.152844,9
69988,CC12NC1C1CC2CO1,2.9782,77.21,-0.2274,0.0737,0.3011,0.173849,29.829,-403.122837,-403.115781,-403.114837,-403.153753,9
69989,CC12NC1C1CCC2O1,1.7636,76.72,-0.2345,0.0735,0.308,0.174144,29.877,-403.131055,-403.12396,-403.123016,-403.162031,9
69990,CC12NC1C1COC2C1,2.8621,77.31,-0.2269,0.075,0.3019,0.173932,29.821,-403.123128,-403.116068,-403.115124,-403.154038,9
69991,CC12NC1C1COC2O1,2.7191,69.7,-0.2388,0.0707,0.3095,0.149852,28.357,-439.050424,-439.043555,-439.042611,-439.081286,9
69992,CC12NC1C1OCC2O1,2.8823,69.61,-0.2387,0.0707,0.3094,0.149932,28.282,-439.050007,-439.043174,-439.04223,-439.080836,9
69993,CC12OC1C1CC2CO1,2.9327,73.15,-0.2397,0.084,0.3237,0.161128,29.138,-423.008505,-423.001506,-423.000562,-423.039437,9
69994,CC12OC1C1CCC2C1,1.7054,80.07,-0.2509,0.0903,0.3412,0.185265,30.727,-387.093132,-387.085869,-387.084924,-387.124211,9
69995,CC12OC1C1CCC2O1,0.5324,72.68,-0.2413,0.0811,0.3224,0.161261,29.285,-423.015906,-423.00883,-423.007886,-423.046943,9
69996,CC12OC1C1COC2C1,2.7766,73.27,-0.2385,0.0861,0.3246,0.161084,29.192,-423.008986,-423.00196,-423.001016,-423.039942,9
69997,CC12OC1C1COC2O1,1.8627,65.69,-0.2524,0.0683,0.3207,0.137069,27.7,-458.93446,-458.927647,-458.926703,-458.965334,9
69998,CC12OC1C1OCC2O1,2.1542,65.58,-0.2532,0.0687,0.3219,0.137043,27.681,-458.934009,-458.927205,-458.926261,-458.964882,9
69999,OC12CC1C1CC2CO1,1.5113,73.16,-0.2444,0.0791,0.3235,0.161779,29.449,-423.005164,-422.998295,-422.997351,-423.03585,9
70000,OC12CC1C1CCC2C1,1.1981,80.1,-0.2471,0.0834,0.3305,0.185977,30.956,-387.08438,-387.077285,-387.07634,-387.115175,9
70001,OC12CC1C1CCC2O1,2.4938,72.56,-0.2455,0.0764,0.3219,0.161912,29.547,-423.007891,-423.000974,-423.00003,-423.038636,9
70002,OC12CC1C1COC2C1,0.4422,73.19,-0.2374,0.0797,0.3171,0.161855,29.457,-423.005891,-422.999015,-422.998071,-423.036566,9
70003,OC12CC1C1COC2O1,1.9319,65.4,-0.2471,0.0766,0.3237,0.137972,27.842,-458.933496,-458.926888,-458.925944,-458.964038,9
70004,OC12CC1C1OCC2O1,2.4375,65.5,-0.257,0.0713,0.3284,0.137737,27.96,-458.931461,-458.924797,-458.923853,-458.962069,9
70005,CC12CC1C1CCC=C21,0.4881,89.71,-0.218,0.0222,0.2401,0.183877,32.128,-349.920444,-349.912539,-349.911595,-349.952381,9
70006,CC12CC1C1OCC=C21,1.7626,82.3,-0.2251,0.0052,0.2303,0.159872,30.487,-385.836238,-385.828562,-385.827618,-385.868069,9
70007,CC12CN1C1CCC=C21,1.5426,85.66,-0.2243,0.009,0.2333,0.171993,31.455,-365.956076,-365.948245,-365.947301,-365.987974,9
70008,CC12NC1C1CCC=C21,1.6234,86.27,-0.2196,0.0166,0.2362,0.172346,31.375,-365.95694,-365.949162,-365.948218,-365.988794,9
70009,CC12NC1C1OCC=C21,2.5814,78.98,-0.2233,0.0004,0.2237,0.148126,29.792,-401.869771,-401.862179,-401.861235,-401.901598,9
70010,CC12OC1C1CCC=C21,1.4973,82.07,-0.2326,0.008,0.2406,0.159585,30.692,-385.842769,-385.835061,-385.834117,-385.874619,9
70011,CC12OC1C1OCC=C21,2.3724,74.83,-0.2356,-0.0077,0.2278,0.135357,29.108,-421.754729,-421.747213,-421.746269,-421.786539,9
70012,OC12CC1C1CCC=C21,1.3287,82.06,-0.2219,0.0144,0.2363,0.160194,30.953,-385.840747,-385.833132,-385.832188,-385.872413,9
70013,OC12CC1C1OCC=C21,2.0921,74.73,-0.2287,-0.0023,0.2264,0.136133,29.318,-421.755962,-421.748574,-421.747629,-421.787527,9
70014,OC12CC1N1CCN=C21,2.5456,73.69,-0.2201,0.0088,0.2289,0.13751,28.901,-417.950843,-417.94358,-417.942635,-417.98222,9
70015,CC12CC1C1CCCC21,0.2728,88.49,-0.2325,0.0824,0.315,0.208351,33.114,-351.146437,-351.138436,-351.137492,-351.178439,9
70016,CC12CC1C1CCOC21,1.4445,81.2,-0.2316,0.0817,0.3133,0.184351,31.578,-387.069013,-387.061025,-387.060081,-387.101419,9
70017,CC12CC1C1COCC21,1.661,81.46,-0.226,0.0863,0.3123,0.184508,31.401,-387.06809,-387.060306,-387.059362,-387.099976,9
70018,CC12CC1C1OCCC21,1.7144,81.0,-0.2321,0.0815,0.3137,0.184339,31.564,-387.068938,-387.06096,-387.060015,-387.101355,9
70019,CC12CC1C1OCOC21,1.4362,74.35,-0.249,0.0846,0.3336,0.160416,29.877,-422.997493,-422.989904,-422.98896,-423.029354,9
70020,CC12CN1C1CCOC21,0.6774,77.47,-0.2306,0.0747,0.3052,0.172612,30.812,-403.108182,-403.100338,-403.099394,-403.140411,9
70021,CC12CN1C1COCC21,1.5963,77.67,-0.2281,0.0809,0.309,0.172855,30.593,-403.108174,-403.100535,-403.099591,-403.139916,9
70022,CC12NC1C1CCOC21,2.3677,78.07,-0.2149,0.0745,0.2894,0.173051,30.744,-403.111205,-403.103497,-403.102553,-403.143115,9
70023,CC12NC1C1COCC21,3.2777,77.8,-0.2169,0.072,0.2889,0.173189,30.654,-403.105532,-403.097856,-403.096912,-403.137423,9
70024,CC12NC1C1OCCC21,2.6314,77.86,-0.2152,0.0735,0.2888,0.172983,30.766,-403.110984,-403.103276,-403.102332,-403.142894,9
70025,CC12NC1C1OCOC21,2.9235,70.91,-0.2198,0.0706,0.2904,0.14907,29.098,-439.034831,-439.027427,-439.026483,-439.066482,9
70026,CC12OC1C1CCCC21,1.7152,81.4,-0.2418,0.0869,0.3286,0.184053,31.698,-387.076308,-387.068456,-387.067512,-387.108309,9
70027,CC12OC1C1CCOC21,2.0487,74.12,-0.2282,0.0804,0.3086,0.160167,30.09,-422.997569,-422.989916,-422.988972,-423.0295,9
70028,CC12OC1C1COCC21,2.7389,73.93,-0.2362,0.0767,0.313,0.160309,29.986,-422.992166,-422.984543,-422.983598,-423.024084,9
70029,CC12OC1C1OCCC21,2.3912,73.92,-0.2289,0.079,0.3079,0.160165,30.077,-422.997268,-422.989643,-422.988699,-423.029149,9
70030,CC12OC1C1OCOC21,2.4055,66.98,-0.2325,0.0674,0.2999,0.136229,28.402,-458.920162,-458.912832,-458.911888,-458.951804,9
70031,OC12CC1C1CCCC21,1.1535,80.88,-0.2377,0.0817,0.3193,0.184676,32.008,-387.069099,-387.061369,-387.060425,-387.100841,9
70032,OC12CC1C1CCOC21,1.341,73.47,-0.2298,0.0811,0.3108,0.160775,30.417,-422.991496,-422.983859,-422.982915,-423.023468,9
70033,OC12CC1C1COCC21,0.5093,73.9,-0.229,0.077,0.306,0.160897,30.264,-422.990638,-422.983143,-422.982199,-423.022248,9
70034,OC12CC1C1OCCC21,2.1156,73.46,-0.2356,0.0724,0.308,0.160616,30.472,-422.990933,-422.983209,-422.982264,-423.023128,9
70035,OC12CC1C1OCOC21,0.5214,66.75,-0.2489,0.0737,0.3226,0.136738,28.726,-458.919304,-458.912028,-458.911084,-458.950851,9
70036,CC12CC(=CC1N2)C#C,1.0336,88.61,-0.2199,-0.0293,0.1906,0.147353,32.678,-364.776983,-364.768654,-364.76771,-364.809518,9
70037,CC12CC(=CC1N2)C#N,3.2601,81.91,-0.2483,-0.054,0.1943,0.137198,30.465,-380.882144,-380.874204,-380.87326,-380.914493,9
70038,CC12CC(=CC1O2)C#C,1.7484,84.2,-0.2305,-0.0333,0.1972,0.134314,32.12,-384.658815,-384.650537,-384.649592,-384.691358,9
70039,CC12CC(=CC1O2)C#N,4.2369,77.38,-0.2652,-0.0582,0.207,0.124145,29.926,-400.763414,-400.755516,-400.754572,-400.795779,9
70040,CC12CC1C=C(C2)C#C,0.9819,92.35,-0.2147,-0.0162,0.1985,0.158691,33.513,-348.733493,-348.725041,-348.724096,-348.766083,9
70041,CC12CC1C=C(C2)C#N,4.855,85.5,-0.2463,-0.0403,0.206,0.148627,31.257,-364.839907,-364.831852,-364.830907,-364.872312,9
70042,CC12CC1N=C(N2)C#N,5.4423,77.32,-0.2441,-0.0463,0.1978,0.125003,30.351,-396.940122,-396.93216,-396.931215,-396.972402,9
70043,CC12CC1N=C(O2)C#C,1.6561,79.22,-0.2409,-0.0321,0.2088,0.123115,30.816,-400.716494,-400.708499,-400.707555,-400.748777,9
70044,CC12CC1N=C(O2)C#N,5.2409,72.99,-0.2683,-0.0588,0.2095,0.112689,28.854,-416.816463,-416.80881,-416.807866,-416.848565,9
70045,OC12CC1C=C(C2)C#C,1.479,84.97,-0.2182,-0.0197,0.1985,0.134925,32.43,-384.655541,-384.647361,-384.646417,-384.687873,9
70046,OC12CC1C=C(C2)C#N,4.6849,78.24,-0.2499,-0.0441,0.2058,0.124812,30.185,-400.761553,-400.753765,-400.752821,-400.793703,9
70047,CC12CC(C=O)=CC1N2,2.2778,81.96,-0.2419,-0.0642,0.1777,0.147776,31.197,-401.956098,-401.947918,-401.946973,-401.988805,9
70048,CC12CC(C=O)=CC1O2,3.1289,77.04,-0.2529,-0.0678,0.1851,0.134736,30.659,-421.837211,-421.829077,-421.828133,-421.869925,9
70049,CC12CC1C=C(C2)C=O,3.6453,85.55,-0.2417,-0.0523,0.1893,0.159168,32.002,-385.913446,-385.905153,-385.904208,-385.946192,9
70050,CC12CC1N=C(N2)C=O,3.0983,77.28,-0.2282,-0.0647,0.1635,0.13568,31.235,-418.020354,-418.012093,-418.011149,-418.053024,9
70051,CC12CC1N=C(O2)C=O,4.4131,72.56,-0.2569,-0.0758,0.1811,0.123115,29.746,-437.890859,-437.882849,-437.881905,-437.923507,9
70052,CC12CN1C=C(C2)C=O,2.8937,82.09,-0.2362,-0.0534,0.1828,0.147446,31.157,-401.953006,-401.944831,-401.943887,-401.985685,9
70053,OC12CC1C=C(C2)C=O,3.3086,78.2,-0.2464,-0.0558,0.1906,0.135381,30.919,-421.835395,-421.827378,-421.826434,-421.867872,9
70054,CC12CC1C=C1CCC21,0.4948,88.69,-0.2149,0.0201,0.235,0.184023,32.032,-349.929345,-349.921599,-349.920654,-349.96099,9
70055,CC12CC1C=C1COC21,1.3325,81.15,-0.2286,0.0004,0.2291,0.160243,30.351,-385.841941,-385.834415,-385.833471,-385.873496,9
70056,CC12CC1N=C1OCC21,3.6611,75.71,-0.2339,0.0094,0.2432,0.14883,29.392,-401.908681,-401.901379,-401.900435,-401.940038,9
70057,CC12NC1C=C1CCC21,1.2069,85.19,-0.2204,0.0146,0.2349,0.172766,31.137,-365.971031,-365.963452,-365.962507,-366.002557,9
70058,CC12NC1C=C1COC21,2.2795,77.7,-0.2311,-0.0042,0.2269,0.148739,29.546,-401.878931,-401.871542,-401.870598,-401.910398,9
70059,CC12OC1C=C1CCC21,1.5441,81.12,-0.2328,0.0022,0.235,0.159913,30.522,-385.857465,-385.849917,-385.848973,-385.889041,9
70060,CC12OC1C=C1COC21,2.2937,73.73,-0.2454,-0.0169,0.2285,0.135876,28.919,-421.763919,-421.756556,-421.755612,-421.795453,9
70061,OC12CC1C=C1CCC21,1.171,81.33,-0.2147,0.0144,0.2291,0.16027,30.905,-385.851841,-385.844396,-385.843452,-385.883204,9
70062,OC12CC1C=C1COC21,0.9826,73.74,-0.2284,-0.0038,0.2246,0.136509,29.218,-421.763771,-421.756558,-421.755614,-421.79501,9
70063,OC12CC1N=C1NCC21,1.8636,72.66,-0.2135,0.0135,0.227,0.137729,29.15,-417.955737,-417.948615,-417.947671,-417.986844,9
70064,OC12CC1N=C1OCC21,4.0602,68.42,-0.2345,0.0054,0.2399,0.125078,28.267,-437.82967,-437.82267,-437.821726,-437.86073,9
70065,CC12CC(=O)C=CC1N2,2.6432,79.17,-0.24,-0.0619,0.1781,0.1486,30.952,-401.965421,-401.957498,-401.956554,-401.997722,9
70066,CC12CC(=O)C=CC1O2,3.743,74.96,-0.2452,-0.0633,0.1819,0.135547,30.386,-421.848652,-421.840757,-421.839812,-421.881037,9
70067,CC12CC1C=CC(=N)O2,4.0133,81.21,-0.2331,-0.034,0.199,0.148424,31.041,-401.959271,-401.951418,-401.950474,-401.99148,9
70068,CC12CC1C=CC(=O)C2,3.7702,82.81,-0.2338,-0.0481,0.1857,0.160084,31.697,-385.923125,-385.915122,-385.914178,-385.955403,9
70069,CC12CC1C=CC(=O)N2,4.3708,78.98,-0.2338,-0.0306,0.2033,0.149024,31.278,-401.990542,-401.982646,-401.981702,-402.022662,9
70070,CC12CC1C=CC(=O)O2,4.8417,75.39,-0.256,-0.0456,0.2104,0.13618,30.115,-421.864177,-421.856475,-421.855531,-421.896198,9
70071,CC12CN1C=CC(=O)C2,3.6261,80.39,-0.2296,-0.0466,0.183,0.14822,30.887,-401.960548,-401.952615,-401.951671,-401.993071,9
70072,OC12CC1C=CC(=O)C2,2.9898,75.51,-0.2385,-0.053,0.1854,0.136239,30.623,-421.846578,-421.838834,-421.83789,-421.878635,9
70073,CC12CC1C=CC1CC21,0.4235,87.39,-0.2194,0.0248,0.2443,0.184776,32.216,-349.949153,-349.941454,-349.94051,-349.98071,9
70074,CC12CC1C=CC1NC21,1.4799,84.02,-0.2244,0.0167,0.2411,0.173389,31.363,-365.992097,-365.984538,-365.983594,-366.023539,9
70075,CC12CC1C=CC1OC21,1.8785,79.93,-0.2357,0.002,0.2377,0.160619,30.629,-385.877263,-385.869779,-385.868835,-385.908687,9
70076,CC12NC1C=CC1CC21,1.5497,83.98,-0.2235,0.017,0.2405,0.17343,31.337,-365.994023,-365.986497,-365.985553,-366.025412,9
70077,CC12NC1C=CC1NC21,2.6573,80.66,-0.2278,0.0089,0.2367,0.161706,30.616,-382.028334,-382.020878,-382.019934,-382.059737,9
70078,CC12NC1C=CC1OC21,3.2036,76.56,-0.2395,-0.0053,0.2342,0.148923,29.866,-401.913047,-401.905677,-401.904733,-401.94442,9
70079,CC12OC1C=CC1CC21,1.8463,80.0,-0.2345,0.0031,0.2376,0.160615,30.699,-385.881242,-385.873762,-385.872818,-385.912645,9
70080,CC12OC1C=CC1NC21,3.1128,76.64,-0.2419,-0.0046,0.2374,0.148926,29.94,-401.915019,-401.907624,-401.90668,-401.946421,9
70081,CC12OC1C=CC1OC21,3.2157,72.63,-0.2562,-0.0189,0.2374,0.136051,29.222,-421.798509,-421.791181,-421.790237,-421.829908,9
70082,OC12CC1C=CC1CC21,1.2557,79.89,-0.2182,0.0193,0.2375,0.160886,31.172,-385.872194,-385.864741,-385.863797,-385.903552,9
70083,OC12CC1C=CC1NC21,2.1896,76.48,-0.2235,0.0109,0.2343,0.149562,30.295,-401.914511,-401.907222,-401.906278,-401.945709,9
70084,OC12CC1C=CC1OC21,0.6203,72.53,-0.2373,-0.0033,0.2339,0.136784,29.522,-421.799333,-421.792143,-421.791199,-421.830481,9
70085,CC1(C)C=CC2CC12O,1.2325,82.89,-0.2254,0.0199,0.2453,0.181468,35.961,-387.088713,-387.079791,-387.078847,-387.121231,9
70086,CC1(O)C=CC2CC12O,1.2929,75.9,-0.2237,0.0084,0.2321,0.158127,34.416,-423.019593,-423.010999,-423.010054,-423.05197,9
70087,CC12CC1C=CC2(C)C,0.23,89.89,-0.2229,0.0243,0.2472,0.205514,36.88,-351.164066,-351.155026,-351.154082,-351.196615,9
70088,CC12CC1C=CC2(C)O,1.0985,83.13,-0.2293,0.0137,0.243,0.181428,36.019,-387.092862,-387.083833,-387.082889,-387.125552,9
70089,CC12NC1C=CC2(C)C,1.5455,86.44,-0.226,0.0175,0.2435,0.193926,36.181,-367.206091,-367.197111,-367.196167,-367.238663,9
70090,CC12NC1C=CC2(C)O,0.4025,79.57,-0.23,0.0083,0.2383,0.16995,35.27,-403.13447,-403.125535,-403.124591,-403.167139,9
70091,CC12OC1C=CC2(C)C,1.7798,82.28,-0.2406,0.0045,0.245,0.180985,35.635,-387.092552,-387.083572,-387.082627,-387.125205,9
70092,CC12OC1C=CC2(C)O,1.726,75.43,-0.2436,-0.0046,0.2389,0.15698,34.723,-423.019425,-423.010491,-423.009547,-423.052176,9
70093,CC12CC1C=CC21CC1,0.3004,88.19,-0.2122,0.0229,0.2351,0.183379,33.164,-349.944629,-349.936609,-349.935665,-349.976482,9
70094,CC12CC1C=CC21CN1,1.7758,84.23,-0.221,0.0152,0.2362,0.172111,32.249,-365.985886,-365.978,-365.977056,-366.01767,9
70095,CC12CC1C=CC21CO1,1.7688,80.77,-0.2348,0.0038,0.2385,0.159318,31.547,-385.87151,-385.863653,-385.862709,-385.903379,9
70096,CC12NC1C=CC21CC1,1.5959,84.64,-0.2197,0.0162,0.2359,0.17195,32.365,-365.984283,-365.976385,-365.975441,-366.016073,9
70097,CC12NC1C=CC21CN1,2.3018,80.71,-0.2274,0.0083,0.2357,0.16061,31.494,-382.024866,-382.017082,-382.016138,-382.056615,9
70098,CC12NC1C=CC21CO1,1.3655,77.17,-0.2367,-0.0028,0.234,0.147819,30.793,-401.910419,-401.902674,-401.901729,-401.942231,9
70099,CC12OC1C=CC21CC1,1.8956,80.52,-0.2323,0.0037,0.2359,0.159174,31.722,-385.870655,-385.862813,-385.861869,-385.902447,9
70100,CC12OC1C=CC21CN1,1.2237,76.62,-0.2413,-0.0047,0.2366,0.147786,30.867,-401.91048,-401.902746,-401.901802,-401.942243,9
70101,CC12OC1C=CC21CO1,0.5615,73.06,-0.2479,-0.0159,0.232,0.134975,30.167,-421.79453,-421.786821,-421.785877,-421.826405,9
70102,OC12CC1C=CC21CC1,1.1679,81.3,-0.2163,0.0174,0.2338,0.15988,31.884,-385.869661,-385.861971,-385.861027,-385.901221,9
70103,OC12CC1C=CC21CN1,1.2468,77.28,-0.2255,0.0084,0.2339,0.148771,30.87,-401.910892,-401.903368,-401.902424,-401.942346,9
70104,OC12CC1C=CC21CO1,1.6604,73.76,-0.2309,-0.0059,0.225,0.135968,30.104,-421.795974,-421.788581,-421.787637,-421.82733,9
70105,CC12CC1C=CC2C#C,0.7578,85.82,-0.2302,0.0143,0.2445,0.158606,33.354,-348.720785,-348.712358,-348.711414,-348.753395,9
70106,CC12CC1C=CC2C#N,4.1714,80.47,-0.2493,-0.0037,0.2455,0.148461,31.19,-364.829733,-364.821696,-364.820752,-364.862132,9
70107,CC12CN1C=NC2C#C,1.9976,77.8,-0.2494,-0.0057,0.2437,0.135465,31.354,-380.818629,-380.810477,-380.809533,-380.851117,9
70108,CC12CN1C=NC2C#N,3.7825,72.67,-0.2676,-0.0253,0.2423,0.125142,29.289,-396.92509,-396.917293,-396.916349,-396.957407,9
70109,CC12NC1C=CC2C#C,2.0357,82.38,-0.2295,0.0079,0.2374,0.147064,32.607,-364.759565,-364.751243,-364.750298,-364.792139,9
70110,CC12NC1C=CC2C#N,5.2513,77.05,-0.2488,-0.01,0.2388,0.136895,30.459,-380.868319,-380.860386,-380.859442,-380.900677,9
70111,CC12OC1C=CC2C#C,1.9936,78.28,-0.248,-0.0055,0.2425,0.134276,31.939,-384.644934,-384.636675,-384.635731,-384.67751,9
70112,CC12OC1C=CC2C#N,5.071,73.03,-0.2695,-0.0241,0.2455,0.124046,29.819,-400.752455,-400.744572,-400.743628,-400.78484,9
70113,OC12CC1C=CC2C#C,0.8133,78.59,-0.2326,0.0099,0.2426,0.134924,32.191,-384.64364,-384.635528,-384.634584,-384.675959,9
70114,OC12CC1C=CC2C#N,3.0525,73.4,-0.2523,-0.0082,0.2441,0.124743,30.022,-400.752197,-400.744479,-400.743534,-400.7843,9
70115,CC12CC1C=CC2C=O,2.9424,81.18,-0.2401,-0.0246,0.2154,0.15877,32.123,-385.899655,-385.891241,-385.890297,-385.93301,9
70116,CC12CC1C=CN2C=O,3.7889,80.38,-0.2109,-0.0081,0.2028,0.14816,31.075,-401.974007,-401.965992,-401.965048,-402.006373,9
70117,CC12CC1N=CN2C=O,3.7809,75.49,-0.2413,-0.0286,0.2127,0.136662,29.923,-418.032349,-418.024463,-418.023519,-418.064684,9
70118,CC12CN1C=NC2C=O,1.0096,72.23,-0.2452,-0.0354,0.2098,0.135403,30.156,-417.999456,-417.991331,-417.990387,-418.03239,9
70119,CC12NC1C=CC2C=O,3.6968,77.73,-0.2326,-0.0259,0.2067,0.147378,31.32,-401.94102,-401.93276,-401.931816,-401.974129,9
70120,CC12OC1C=CC2C=O,3.1034,73.62,-0.2448,-0.0358,0.209,0.134452,30.725,-421.825692,-421.817469,-421.816525,-421.858838,9
70121,OC12CC1C=CC2C=O,1.8188,72.99,-0.2386,-0.0303,0.2083,0.134933,30.78,-421.823235,-421.815258,-421.814313,-421.855829,9
70122,CC12CC1C=CC=CC2,0.2987,90.46,-0.2131,-0.0177,0.1953,0.184272,32.966,-349.960565,-349.952481,-349.951537,-349.992552,9
70123,CC12CC=CC=CC1N2,1.4296,87.08,-0.2114,-0.0309,0.1805,0.173133,32.128,-366.006141,-365.998163,-365.997219,-366.038099,9
70124,CC12CC=CC=CC1O2,1.8118,82.49,-0.2298,-0.0306,0.1992,0.159985,31.554,-385.889042,-385.881127,-385.880182,-385.921017,9
70125,OC12CC1C=CC=CC2,1.3685,83.35,-0.212,-0.0192,0.1929,0.160442,31.888,-385.884019,-385.876189,-385.875245,-385.915807,9
70126,CC12CC1C=CCC2=O,2.8585,80.8,-0.2264,-0.0111,0.2152,0.159887,31.89,-385.92088,-385.912792,-385.911848,-385.953195,9
70127,CC12CC1C=CNC2=O,2.8858,77.97,-0.2093,0.0015,0.2108,0.149466,31.122,-401.996079,-401.988219,-401.987275,-402.028077,9
70128,CC12CC1N=CNC2=O,1.2259,73.92,-0.2388,-0.0137,0.2252,0.138008,29.863,-418.054629,-418.046966,-418.046022,-418.086506,9
70129,CC12CC1N=COC2=O,2.4644,69.62,-0.2614,-0.0204,0.241,0.124961,28.968,-437.924266,-437.916712,-437.915768,-437.956158,9
70130,CC12CN1C=NCC2=O,2.2965,73.55,-0.2323,-0.0323,0.2,0.136064,30.239,-418.007774,-417.999749,-417.998805,-418.040551,9
70131,CC12NC1C=CCC2=O,2.692,77.16,-0.2272,-0.0183,0.2089,0.148284,31.183,-401.961154,-401.953168,-401.952223,-401.99341,9
70132,CC12NC1C=CNC2=O,2.8376,74.66,-0.2153,-0.008,0.2072,0.138004,30.302,-418.035521,-418.027823,-418.026879,-418.067383,9
70133,CC12OC1C=CCC2=O,2.3196,73.44,-0.2413,-0.0318,0.2095,0.135391,30.532,-421.844918,-421.836972,-421.836028,-421.87723,9
70134,CC12OC1C=CNC2=O,3.222,71.12,-0.2274,-0.021,0.2064,0.125199,29.594,-437.920638,-437.913019,-437.912075,-437.952485,9
70135,NC12CC1N=COC2=O,1.4574,66.27,-0.2522,-0.0214,0.2308,0.11416,28.504,-453.96981,-453.962406,-453.961462,-454.001548,9
70136,OC12CC1C=CCC2=O,2.8076,74.1,-0.2349,-0.0257,0.2092,0.136326,30.335,-421.847944,-421.840361,-421.839417,-421.879732,9
70137,OC12CC1C=CNC2=O,3.2827,70.99,-0.2204,-0.0081,0.2123,0.125872,29.654,-437.92188,-437.91449,-437.913546,-437.953387,9
70138,OC12CC1N=CNC2=N,3.6451,72.46,-0.2228,-0.0097,0.2131,0.12639,29.566,-434.075696,-434.068322,-434.067378,-434.107186,9
70139,OC12CC1N=CNC2=O,2.3868,67.16,-0.2368,-0.0225,0.2143,0.114219,28.538,-453.978833,-453.971571,-453.970627,-454.010322,9
70140,OC12CC1N=COC2=O,1.6698,63.0,-0.2509,-0.0294,0.2215,0.101004,27.768,-473.847125,-473.839868,-473.838924,-473.878834,9
70141,CC12CC1C=CCC=C2,0.1251,91.35,-0.2294,0.0256,0.255,0.184055,33.175,-349.955095,-349.946769,-349.945825,-349.987842,9
70142,CC12CC1N=CNC=N2,2.2954,80.54,-0.213,-0.0089,0.2041,0.150081,30.627,-398.130098,-398.122391,-398.121446,-398.161902,9
70143,CC12NC1C=CCC=C2,1.3989,85.72,-0.215,0.0149,0.2299,0.172844,32.417,-365.995438,-365.987481,-365.986537,-366.02723,9
70144,CC12OC1C=CCC=C2,1.5053,82.04,-0.2296,0.0029,0.2325,0.15998,31.729,-385.883316,-385.875419,-385.874474,-385.915108,9
70145,OC12CC1C=CCC=C2,1.4577,81.78,-0.2189,0.0126,0.2316,0.160069,32.335,-385.875166,-385.867071,-385.866127,-385.907605,9
70146,CC12CC1C=CCCC2,0.4118,92.12,-0.2222,0.0275,0.2497,0.207956,34.608,-351.162753,-351.154214,-351.15327,-351.195418,9
70147,CC12CC1C=CCCO2,1.1452,83.85,-0.2334,0.0181,0.2514,0.183351,33.307,-387.082036,-387.073778,-387.072834,-387.114186,9
70148,CC12CC1C=CCOC2,1.3758,83.21,-0.2404,0.0034,0.2438,0.183885,33.087,-387.076372,-387.068103,-387.067159,-387.10858,9
70149,CC12CC1N=COCC2,2.2599,80.81,-0.227,0.0227,0.2497,0.172553,32.107,-403.145073,-403.136935,-403.135991,-403.177469,9
70150,CC12CC1N=COCO2,1.8379,73.28,-0.2311,0.0172,0.2483,0.148496,30.504,-439.072404,-439.064563,-439.063619,-439.104502,9
70151,CC12CCCC=CC1N2,1.9055,88.31,-0.2198,0.0111,0.2308,0.196651,33.81,-367.206592,-367.198136,-367.197192,-367.239303,9
70152,CC12CCCC=CC1O2,1.5537,83.52,-0.2305,0.0046,0.2351,0.183744,33.222,-387.088608,-387.080245,-387.079301,-387.12101,9
70153,CC12COCC=CC1N2,1.2352,79.39,-0.243,-0.0086,0.2345,0.172564,32.245,-403.118082,-403.109909,-403.108965,-403.150319,9
70154,CC12COCC=CC1O2,1.5723,75.41,-0.246,-0.0107,0.2353,0.159588,31.702,-423.001531,-422.993388,-422.992444,-423.033821,9
70155,OC12CC1C=CCCC2,1.3046,83.46,-0.231,0.0186,0.2496,0.184113,33.531,-387.086732,-387.078528,-387.077584,-387.118812,9
70156,OC12CC1C=CCOC2,0.3708,77.99,-0.2289,0.0163,0.2452,0.16012,31.921,-423.006444,-422.998429,-422.997485,-423.038648,9
70157,OC12CC1N=COCC2,2.8225,73.16,-0.226,0.0251,0.2511,0.148762,30.917,-439.068659,-439.060802,-439.059858,-439.100826,9
70158,CC12CC1CC(=O)C2=O,4.8295,73.17,-0.23,-0.0805,0.1495,0.135225,30.956,-421.860549,-421.852354,-421.85141,-421.893298,9
70159,CC12CC1NC(=N)C2=O,5.5751,75.57,-0.2388,-0.0531,0.1857,0.136641,31.111,-418.025741,-418.017639,-418.016695,-418.058192,9
70160,CC12CC1NC(=O)C2=O,5.8228,70.1,-0.2358,-0.0641,0.1718,0.124541,30.217,-437.927726,-437.919744,-437.9188,-437.960136,9
70161,CC12CC1OC(=N)C2=O,4.6514,71.63,-0.2533,-0.0664,0.1869,0.123962,29.957,-437.902263,-437.894337,-437.893393,-437.934675,9
70162,CC12CC1OC(=O)C2=O,5.3603,66.12,-0.2548,-0.0815,0.1733,0.11181,29.07,-457.800537,-457.792738,-457.791793,-457.832882,9
70163,CC12CN1CC(=O)C2=O,3.6029,70.24,-0.2313,-0.0927,0.1386,0.123234,30.151,-437.893073,-437.885004,-437.88406,-437.925734,9
70164,CC12NC1CC(=O)C2=O,5.5044,69.44,-0.2312,-0.0822,0.149,0.123612,30.27,-437.900021,-437.891937,-437.890993,-437.932698,9
70165,CC12OC1CC(=O)C2=O,4.5511,65.94,-0.2404,-0.0921,0.1482,0.110834,29.535,-457.783443,-457.775417,-457.774473,-457.816181,9
70166,OC12CC1CC(=O)C2=O,3.4282,66.91,-0.2429,-0.0916,0.1513,0.111383,29.75,-457.782211,-457.774337,-457.773393,-457.814665,9
70167,OC12CC1NC(=N)C2=O,4.4742,68.89,-0.2477,-0.0663,0.1814,0.112898,29.824,-453.946853,-453.939129,-453.938185,-453.978911,9
70168,OC12CC1NC(=O)C2=O,4.3683,63.38,-0.2489,-0.0774,0.1714,0.100708,28.998,-473.847813,-473.840161,-473.839217,-473.879921,9
70169,OC12CC1OC(=N)C2=O,3.1969,64.99,-0.2627,-0.0795,0.1832,0.100099,28.762,-473.822027,-473.814434,-473.81349,-473.854106,9
70170,OC12CC1OC(=O)C2=O,3.774,59.57,-0.2663,-0.0945,0.1718,0.087826,27.957,-493.719226,-493.711688,-493.710744,-493.751394,9
70171,CC12CC1CC(=O)C=C2,3.8305,83.05,-0.2337,-0.0485,0.1852,0.159973,31.788,-385.922789,-385.914705,-385.913761,-385.955242,9
70172,CC12CC1NC(=O)C=C2,4.3537,79.08,-0.2339,-0.031,0.2029,0.149115,31.269,-401.988543,-401.980614,-401.97967,-402.020711,9
70173,CC12CC1OC(=N)C=C2,4.2651,81.54,-0.234,-0.0352,0.1988,0.148563,31.007,-401.955778,-401.947884,-401.94694,-401.988049,9
70174,CC12CC1OC(=O)C=C2,5.0335,75.49,-0.2568,-0.0467,0.2101,0.136312,30.079,-421.860556,-421.852815,-421.851871,-421.892649,9
70175,CC12CN1CC(=O)C=C2,3.3554,79.88,-0.2204,-0.0573,0.1631,0.147947,31.063,-401.9567,-401.948717,-401.947773,-401.989073,9
70176,CC12NC1CC(=O)C=C2,4.726,79.2,-0.2364,-0.0513,0.185,0.148443,30.997,-401.963963,-401.956023,-401.955079,-401.996356,9
70177,CC12OC1CC(=O)C=C2,3.8244,75.23,-0.2449,-0.063,0.1819,0.135557,30.36,-421.848787,-421.840895,-421.839951,-421.881192,9
70178,OC12CC1CC(=O)C=C2,3.5289,75.47,-0.2379,-0.0529,0.185,0.136083,30.717,-421.844798,-421.837005,-421.83606,-421.876936,9
70179,OC12CC1NC(=O)C=C2,4.3382,71.81,-0.2373,-0.0351,0.2022,0.12516,30.232,-437.910603,-437.902925,-437.901981,-437.942539,9
70180,OC12CC1OC(=N)C=C2,4.6168,74.02,-0.2362,-0.0395,0.1967,0.124661,29.928,-437.876969,-437.869363,-437.868419,-437.908939,9
70181,OC12CC1OC(=O)C=C2,5.1952,68.16,-0.2592,-0.0513,0.208,0.112415,28.985,-457.78166,-457.774215,-457.77327,-457.813453,9
70182,CC12CC1CC(=N)OC2,3.3697,80.42,-0.251,0.0313,0.2823,0.172424,32.432,-403.163263,-403.155015,-403.15407,-403.195799,9
70183,CC12CC1CC(=O)CC2,2.893,81.97,-0.235,-0.0119,0.2231,0.18311,33.56,-387.121474,-387.112933,-387.111989,-387.155072,9
70184,CC12CC1CC(=O)CN2,2.9992,78.69,-0.2141,-0.014,0.2001,0.171657,33.018,-403.157407,-403.149053,-403.148109,-403.190203,9
70185,CC12CC1CC(=O)CO2,2.492,74.97,-0.2288,-0.0211,0.2077,0.15869,32.267,-423.035973,-423.027691,-423.026747,-423.068731,9
70186,CC12CC1CC(=O)NC2,3.8216,78.63,-0.2303,0.0359,0.2662,0.172788,32.758,-403.187458,-403.179142,-403.178198,-403.22013,9
70187,CC12CC1CC(=O)OC2,4.5043,75.27,-0.2606,0.015,0.2757,0.160107,31.578,-423.064995,-423.056856,-423.055912,-423.097505,9
70188,CC12CC1NC(=O)CC2,3.8333,79.55,-0.2285,0.0311,0.2596,0.172562,32.96,-403.190748,-403.182427,-403.181483,-403.223332,9
70189,CC12CC1NC(=O)CN2,3.9645,76.4,-0.2186,0.0285,0.2471,0.160941,32.491,-419.225395,-419.217172,-419.216228,-419.257852,9
70190,CC12CC1NC(=O)CO2,3.6981,72.65,-0.2308,0.0222,0.253,0.148117,31.641,-439.10316,-439.095053,-439.094108,-439.135557,9
70191,CC12CC1NC(=O)NC2,4.0002,75.88,-0.2292,0.0593,0.2885,0.161825,32.145,-419.250966,-419.242806,-419.241862,-419.283303,9
70192,CC12CC1NC(=O)OC2,5.0256,72.25,-0.2413,0.0465,0.2878,0.149024,31.036,-439.124145,-439.116134,-439.11519,-439.156481,9
70193,CC12CC1OC(=N)CC2,3.244,80.81,-0.24,0.0271,0.267,0.172306,32.532,-403.160753,-403.152552,-403.151608,-403.193286,9
70194,CC12CC1OC(=N)CN2,3.4117,77.56,-0.2227,0.0243,0.2469,0.160564,32.12,-419.195214,-419.187077,-419.186132,-419.227663,9
70195,CC12CC1OC(=N)CO2,2.9606,73.93,-0.2393,0.0182,0.2575,0.147723,31.314,-439.072722,-439.06469,-439.063746,-439.105138,9
70196,CC12CC1OC(=N)OC2,4.6431,73.81,-0.2405,0.0458,0.2863,0.148192,30.991,-439.086858,-439.078829,-439.077885,-439.11941,9
70197,CC12CC1OC(=O)CC2,4.4572,75.47,-0.2554,0.0119,0.2673,0.159962,31.696,-423.062086,-423.054,-423.053056,-423.094512,9
70198,CC12CC1OC(=O)CN2,4.663,72.3,-0.228,0.009,0.237,0.148168,31.303,-439.09638,-439.088334,-439.087389,-439.128785,9
70199,CC12CC1OC(=O)CO2,3.8333,68.66,-0.2425,0.0024,0.245,0.13537,30.462,-458.973426,-458.965501,-458.964557,-459.005761,9
70200,CC12CC1OC(=O)NC2,5.0503,72.17,-0.2534,0.0484,0.3019,0.149118,30.934,-439.123164,-439.115174,-439.114229,-439.155505,9
70201,CC12CC1OC(=O)OC2,5.5344,68.59,-0.2716,0.0332,0.3048,0.136178,29.905,-458.994524,-458.986671,-458.985727,-459.026861,9
70202,CC12CCC(=O)CC1N2,1.5567,78.57,-0.2352,-0.0193,0.2159,0.171822,32.706,-403.165624,-403.157225,-403.156281,-403.19891,9
70203,CC12CCC(=O)CC1O2,2.5935,74.96,-0.2391,-0.0147,0.2244,0.159032,32.04,-423.055282,-423.046967,-423.046023,-423.088321,9
70204,CC12CN1CC(=N)OC2,3.0467,77.22,-0.2369,0.0234,0.2602,0.160529,31.67,-419.198517,-419.190397,-419.189453,-419.230911,9
70205,CC12CN1CC(=O)CC2,2.7361,78.69,-0.2176,-0.0186,0.199,0.171141,32.852,-403.156278,-403.147864,-403.146919,-403.189381,9
70206,CC12CN1CC(=O)NC2,4.2787,75.73,-0.2335,0.0266,0.2601,0.160734,31.979,-419.221649,-419.213471,-419.212526,-419.254151,9
70207,CC12CN1CC(=O)OC2,3.7481,71.98,-0.2368,0.0063,0.2431,0.148199,30.828,-439.099684,-439.091667,-439.090723,-439.132068,9
70208,CC12CNC(=O)CC1N2,3.292,75.64,-0.2435,0.0248,0.2683,0.161484,31.857,-419.237017,-419.22879,-419.227846,-419.269669,9
70209,CC12CNC(=O)CC1O2,4.4022,72.2,-0.2416,0.0335,0.2752,0.148418,31.326,-439.121852,-439.113612,-439.112668,-439.15471,9
70210,CC12COC(=N)CC1N2,2.8473,76.84,-0.2519,0.0213,0.2732,0.160911,31.667,-419.207211,-419.199012,-419.198067,-419.23989,9
70211,CC12COC(=N)CC1O2,2.3939,72.7,-0.2585,0.0241,0.2826,0.148051,31.008,-439.087659,-439.079637,-439.078693,-439.120157,9
70212,CC12COC(=O)CC1N2,3.6941,71.78,-0.2578,0.0044,0.2622,0.148605,30.812,-439.108551,-439.100479,-439.099534,-439.141139,9
70213,CC12COC(=O)CC1O2,3.1437,67.63,-0.2634,0.0079,0.2713,0.13569,30.174,-458.988687,-458.980758,-458.979814,-459.021229,9
70214,OC12CC1CC(=N)OC2,3.003,73.01,-0.2522,0.0278,0.28,0.148644,31.326,-439.085732,-439.077784,-439.076839,-439.117997,9
70215,OC12CC1CC(=O)CC2,2.5441,74.72,-0.2373,-0.0135,0.2238,0.159621,32.268,-423.043371,-423.035105,-423.034161,-423.076498,9
70216,OC12CC1CC(=O)NC2,2.3877,71.32,-0.2356,0.0288,0.2644,0.149047,31.546,-439.110782,-439.102792,-439.101848,-439.143162,9
70217,OC12CC1CC(=O)OC2,3.8132,67.97,-0.2643,0.0112,0.2754,0.136379,30.447,-458.987253,-458.979429,-458.978485,-459.019459,9
70218,OC12CC1NC(=O)CC2,3.784,72.3,-0.2331,0.0258,0.2589,0.14882,31.835,-439.114267,-439.106235,-439.105291,-439.146579,9
70219,OC12CC1NC(=O)NC2,3.976,68.69,-0.2328,0.054,0.2868,0.138129,31.013,-455.173629,-455.165786,-455.164842,-455.205644,9
70220,OC12CC1NC(=O)OC2,4.6026,65.08,-0.2448,0.0413,0.2861,0.125353,29.871,-475.04592,-475.038247,-475.037303,-475.077906,9
70221,OC12CC1OC(=N)CC2,3.5718,73.36,-0.2489,0.0304,0.2792,0.148306,31.394,-439.08394,-439.075985,-439.07504,-439.116357,9
70222,OC12CC1OC(=N)OC2,4.7707,66.5,-0.2436,0.0397,0.2833,0.124487,29.833,-475.00788,-475.000192,-474.999248,-475.040069,9
70223,OC12CC1OC(=O)CC2,4.8558,68.2,-0.2602,0.0067,0.2669,0.136163,30.59,-458.98481,-458.97701,-458.976065,-459.016968,9
70224,OC12CC1OC(=O)NC2,5.2855,64.94,-0.2568,0.043,0.2998,0.125355,29.819,-475.044965,-475.037283,-475.036339,-475.076995,9
70225,OC12CC1OC(=O)OC2,5.4039,61.37,-0.2724,0.0277,0.3001,0.112452,28.752,-494.915322,-494.907803,-494.906859,-494.947311,9
70226,CC12CC1CC(=C2)C#C,0.927,92.65,-0.2154,-0.0163,0.1991,0.158705,33.565,-348.733475,-348.724988,-348.724044,-348.766096,9
70227,CC12CC1CC(=C2)C#N,4.8205,85.75,-0.2465,-0.0404,0.2061,0.148628,31.315,-364.83983,-364.831734,-364.83079,-364.872277,9
70228,CC12CC1NC(=N2)C#N,5.0834,77.47,-0.2438,-0.0463,0.1975,0.124818,30.528,-396.940117,-396.932104,-396.93116,-396.972431,9
70229,CC12CC1OC(=N2)C#C,1.1945,79.41,-0.242,-0.0329,0.2091,0.123071,30.859,-400.714943,-400.706933,-400.705989,-400.74724,9
70230,CC12CC1OC(=N2)C#N,5.021,73.12,-0.2691,-0.0596,0.2094,0.11265,28.893,-416.814728,-416.807059,-416.806115,-416.846849,9
70231,CC12CN1CC(=C2)C#C,1.0678,89.06,-0.2166,-0.0256,0.191,0.146891,32.674,-364.77083,-364.762477,-364.761533,-364.803385,9
70232,CC12CN1CC(=C2)C#N,3.9036,82.3,-0.2413,-0.0505,0.1907,0.136759,30.461,-380.875806,-380.867839,-380.866894,-380.908185,9
70233,CC12NC1CC(=C2)C#C,1.9954,88.71,-0.2218,-0.021,0.2009,0.147175,32.787,-364.773457,-364.76511,-364.764166,-364.805991,9
70234,CC12NC1CC(=C2)C#N,5.5547,81.76,-0.2504,-0.0454,0.205,0.137046,30.572,-380.879191,-380.871229,-380.870285,-380.911547,9
70235,CC12OC1CC(=C2)C#C,1.7212,84.54,-0.2303,-0.0319,0.1984,0.134277,32.151,-384.65914,-384.650846,-384.649902,-384.691693,9
70236,CC12OC1CC(=C2)C#N,4.2561,77.69,-0.2648,-0.0568,0.208,0.124111,29.954,-400.763798,-400.755883,-400.754939,-400.796176,9
70237,OC12CC1CC(=C2)C#C,1.3943,84.78,-0.2198,-0.0204,0.1994,0.134881,32.491,-384.654852,-384.646623,-384.645679,-384.687238,9
70238,OC12CC1CC(=C2)C#N,4.6561,78.08,-0.2509,-0.0449,0.206,0.12477,30.242,-400.760626,-400.752798,-400.751854,-400.792816,9
70239,CC1(C)CC2(O)CC2O1,1.9306,77.96,-0.2316,0.0772,0.3089,0.180678,36.115,-424.220808,-424.211722,-424.210778,-424.253918,9
70240,CC1(C)CC2CC2(O)C1,1.5062,84.36,-0.2368,0.0648,0.3016,0.205164,37.275,-388.295101,-388.285886,-388.284942,-388.328234,9
70241,CC1(O)CC2CC2(O)C1,1.7415,77.51,-0.2372,0.0728,0.31,0.181757,36.122,-424.224404,-424.215482,-424.214538,-424.257124,9
70242,CC12CC(C)(C)CC1O2,1.7547,84.84,-0.2507,0.0846,0.3353,0.204836,36.953,-388.307595,-388.298335,-388.297391,-388.340607,9
70243,CC12CC(C)(O)CC1N2,2.7507,81.52,-0.2274,0.0619,0.2893,0.194304,36.267,-404.352964,-404.343959,-404.343015,-404.385661,9
70244,CC12CC(C)(O)CC1O2,2.7942,77.76,-0.2516,0.084,0.3355,0.181655,35.274,-424.241686,-424.232937,-424.231993,-424.274186,9
70245,CC12CC1CC(C)(C)C2,0.1621,91.98,-0.2528,0.0821,0.3349,0.229132,38.392,-352.372266,-352.362774,-352.36183,-352.40551,9
70246,CC12CC1CC(C)(C)O2,1.244,85.08,-0.2264,0.079,0.3054,0.204346,37.289,-388.301625,-388.292236,-388.291291,-388.335041,9
70247,CC12CC1CC(C)(O)C2,1.3817,85.23,-0.2514,0.0689,0.3203,0.20543,37.236,-388.305515,-388.296332,-388.295388,-388.338343,9
70248,CC12CC1OC(C)(C)C2,1.4318,85.01,-0.2286,0.0807,0.3093,0.204343,37.256,-388.29838,-388.288972,-388.288028,-388.331808,9
70249,CC12CC1OC(C)(C)O2,1.0412,78.11,-0.2345,0.0861,0.3206,0.179677,36.128,-424.228377,-424.219099,-424.218155,-424.261675,9
70250,CC12CN1CC(C)(C)C2,1.4675,88.33,-0.2207,0.079,0.2997,0.217308,37.596,-368.410817,-368.401414,-368.400469,-368.444073,9
70251,CC12CN1CC(C)(O)C2,1.5148,81.62,-0.2178,0.0649,0.2827,0.193689,36.417,-404.343706,-404.334638,-404.333694,-404.376474,9
70252,CC12CC(CC1N2)C#N,2.656,79.7,-0.2572,0.0276,0.2848,0.161146,31.878,-382.084915,-382.076645,-382.075701,-382.117642,9
70253,CC12CC(CC1O2)C#C,1.5975,81.26,-0.2526,0.0543,0.3069,0.158387,33.421,-385.863938,-385.855353,-385.854408,-385.896848,9
70254,CC12CC(CC1O2)C#N,3.658,75.95,-0.275,0.0343,0.3093,0.148191,31.294,-401.972483,-401.964265,-401.963321,-402.005225,9
70255,CC12CC1CC(C2)C#C,0.8268,88.75,-0.2555,0.0576,0.3132,0.182662,34.873,-349.932411,-349.923643,-349.922699,-349.965343,9
70256,CC12CC1CC(C2)C#N,4.2941,83.3,-0.2756,0.0384,0.314,0.172503,32.728,-366.041461,-366.033063,-366.032119,-366.074227,9
70257,CC12CC1CC(N2)C#N,4.5752,79.91,-0.2335,0.028,0.2615,0.160899,32.213,-382.07767,-382.069384,-382.06844,-382.110347,9
70258,CC12CC1CC(O2)C#C,1.4972,81.62,-0.233,0.0353,0.2683,0.158138,33.519,-385.849036,-385.840458,-385.839514,-385.881966,9
70259,CC12CC1CC(O2)C#N,3.8337,75.3,-0.2598,0.0178,0.2776,0.147778,31.378,-401.955111,-401.946862,-401.945918,-401.988083,9
70260,CC12CC1NC(C2)C#N,4.105,79.73,-0.2309,0.0221,0.253,0.161066,32.111,-382.073895,-382.065625,-382.064681,-382.106575,9
70261,CC12CC1OC(C2)C#C,1.7166,81.51,-0.2325,0.0352,0.2678,0.158195,33.472,-385.845279,-385.836685,-385.835741,-385.878258,9
70262,CC12CC1OC(C2)C#N,3.9983,75.13,-0.2631,0.0172,0.2803,0.147894,31.291,-401.951334,-401.943093,-401.942149,-401.984338,9
70263,CC12CC1OC(O2)C#C,1.5098,73.17,-0.25,0.0289,0.2789,0.133796,31.921,-421.766899,-421.758574,-421.757629,-421.799689,9
70264,CC12CC1OC(O2)C#N,3.5778,68.15,-0.2735,0.0102,0.2837,0.123403,29.965,-437.872044,-437.864048,-437.863104,-437.904672,9
70265,CC12CN1CC(C2)C#N,3.8904,80.13,-0.2475,0.0313,0.2788,0.160738,31.892,-382.078693,-382.070428,-382.069484,-382.111378,9
70266,OC12CC1CC(C2)C#C,1.352,81.3,-0.2516,0.0533,0.3049,0.159,33.736,-385.854898,-385.846439,-385.845494,-385.88753,9
70267,OC12CC1CC(C2)C#N,4.4061,75.95,-0.2713,0.0343,0.3056,0.14882,31.587,-401.963501,-401.955415,-401.95447,-401.995964,9
70268,OC12CC1NC(C2)C#N,4.2461,72.43,-0.2334,0.0193,0.2527,0.137317,30.994,-417.995303,-417.987334,-417.98639,-418.027702,9
70269,OC12CC1OC(C2)C#C,2.4786,74.31,-0.2335,0.032,0.2655,0.134467,32.338,-421.766581,-421.758302,-421.757357,-421.799269,9
70270,OC12CC1OC(C2)C#N,5.2077,68.49,-0.2635,0.015,0.2785,0.124148,30.161,-437.871872,-437.863939,-437.862994,-437.904593,9
70271,CC12CC(CC1N2)C=O,1.8417,79.77,-0.2483,-0.0258,0.2224,0.171252,32.77,-403.155417,-403.146786,-403.145841,-403.188976,9
70272,CC12CC(CC1O2)C=O,3.3181,76.12,-0.2514,-0.0235,0.2279,0.158312,32.183,-423.041552,-423.032972,-423.032028,-423.075115,9
70273,CC12CC1CC(C2)C=O,2.9803,83.51,-0.2477,-0.019,0.2287,0.182685,33.565,-387.111247,-387.102507,-387.101563,-387.144821,9
70274,CC12CC1CC(O2)C=O,2.7429,75.41,-0.2338,-0.0244,0.2094,0.158089,32.131,-423.027861,-423.019415,-423.01847,-423.060899,9
70275,CC12CC1CN(C2)C=O,4.2277,80.67,-0.2381,0.0297,0.2677,0.17216,32.322,-403.180818,-403.172347,-403.171403,-403.21401,9
70276,CC12CC1OC(C2)C=O,2.9971,75.09,-0.2338,-0.0238,0.2101,0.158169,32.025,-423.02342,-423.014942,-423.013998,-423.056724,9
70277,CC12CC1OC(O2)C=O,3.6606,69.19,-0.2358,-0.0358,0.2,0.133589,31.056,-458.946165,-458.937726,-458.936782,-458.979696,9
70278,CC12CN(CC1N2)C=O,3.3949,76.99,-0.2444,0.022,0.2665,0.160792,31.46,-419.224988,-419.216637,-419.215693,-419.258154,9
70279,CC12CN(CC1O2)C=O,4.6073,73.39,-0.2445,0.0261,0.2706,0.147698,30.92,-439.108093,-439.099765,-439.098821,-439.141446,9
70280,CC12CN1CC(C2)C=O,2.2939,80.35,-0.2374,-0.0249,0.2125,0.170888,32.768,-403.149155,-403.140534,-403.13959,-403.182621,9
70281,OC12CC1CC(C2)C=O,2.5531,76.24,-0.2485,-0.0213,0.2271,0.158995,32.451,-423.033858,-423.025413,-423.024469,-423.067146,9
70282,OC12CC1CN(C2)C=O,3.9548,73.24,-0.2416,0.0265,0.2681,0.148468,31.2,-439.102289,-439.094119,-439.093175,-439.135173,9
70283,OC12CC1OC(C2)C=O,4.1396,68.33,-0.2363,-0.0233,0.213,0.134408,30.905,-458.944654,-458.936483,-458.935539,-458.977669,9
70284,CC12CC1CC(C=O)=C2,3.7206,85.84,-0.2414,-0.0526,0.1887,0.159195,32.047,-385.913137,-385.904803,-385.903859,-385.945915,9
70285,CC12CC1NC(C=O)=N2,2.7832,77.43,-0.2268,-0.0651,0.1617,0.135347,31.501,-418.02035,-418.011934,-418.010989,-418.053242,9
70286,CC12CC1OC(C=O)=N2,3.968,72.56,-0.2575,-0.0768,0.1807,0.12315,29.755,-437.889222,-437.881235,-437.880291,-437.921835,9
70287,CC12CN1CC(C=O)=C2,3.4719,82.18,-0.232,-0.0624,0.1697,0.147293,31.225,-401.948966,-401.940726,-401.939782,-401.981744,9
70288,CC12NC1CC(C=O)=C2,4.3965,81.53,-0.2442,-0.057,0.1873,0.147592,31.325,-401.952481,-401.944262,-401.943318,-401.985202,9
70289,CC12OC1CC(C=O)=C2,3.3863,77.38,-0.2524,-0.0667,0.1857,0.134701,30.689,-421.837506,-421.829345,-421.828401,-421.870235,9
70290,OC12CC1CC(C=O)=C2,3.7653,78.13,-0.2446,-0.0568,0.1879,0.135341,30.986,-421.834126,-421.82606,-421.825116,-421.866645,9
70291,CC12CC1CC1(CC1)C2,0.187,89.25,-0.2509,0.0932,0.3441,0.207103,34.575,-351.153747,-351.145343,-351.144398,-351.186091,9
70292,CC12CC1CC1(CC1)O2,1.1324,82.41,-0.2159,0.0863,0.3022,0.182442,33.473,-387.074712,-387.066471,-387.065527,-387.107008,9
70293,CC12CC1CC1(CO1)C2,1.8111,82.14,-0.256,0.083,0.3391,0.183018,32.997,-387.080658,-387.072492,-387.071548,-387.112873,9
70294,CC12CC1OC1(CC1)C2,1.3271,82.28,-0.2159,0.0927,0.3086,0.182506,33.419,-387.071097,-387.062861,-387.061917,-387.103384,9
70295,CC12CC3(CC3)CC1O2,1.7383,82.02,-0.249,0.0961,0.3451,0.182643,33.223,-387.084032,-387.075741,-387.074797,-387.116511,9
70296,CC12CC3(CO3)CC1N2,2.7631,78.42,-0.2397,0.0827,0.3224,0.171712,32.141,-403.12603,-403.117978,-403.117034,-403.158226,9
70297,CC12CC3(CO3)CC1O2,3.3993,74.98,-0.2587,0.0828,0.3415,0.158461,31.671,-423.009387,-423.001321,-423.000377,-423.041784,9
70298,CC12CN1CC1(CC1)C2,1.4347,85.72,-0.2238,0.0936,0.3174,0.195222,33.821,-367.191875,-367.183545,-367.1826,-367.22422,9
70299,CC12CN1CC1(CN1)C2,0.8571,82.24,-0.2284,0.0758,0.3042,0.183992,32.909,-383.23411,-383.225938,-383.224994,-383.266359,9
70300,CC12CN1CC1(CO1)C2,1.6803,78.61,-0.2285,0.0822,0.3107,0.171183,32.215,-403.11804,-403.109973,-403.109028,-403.150217,9
70301,OC12CC1CC1(CC1)C2,1.1885,81.73,-0.2495,0.0836,0.3331,0.183394,33.489,-387.07664,-387.068513,-387.067569,-387.108734,9
70302,OC12CC1CC1(CN1)C2,0.6623,78.26,-0.2413,0.0799,0.3212,0.172264,32.53,-403.119196,-403.111244,-403.1103,-403.151172,9
70303,OC12CC1CC1(CO1)C2,0.8476,74.65,-0.2567,0.0784,0.3351,0.159373,31.868,-423.003409,-422.995539,-422.994595,-423.035356,9
70304,OC12CC1OC1(CC1)C2,2.1811,74.89,-0.2192,0.0753,0.2945,0.158844,32.274,-422.992739,-422.984821,-422.983877,-423.024724,9
70305,CC12CC1CC1CC1C2,0.2425,87.96,-0.2528,0.0824,0.3352,0.208142,33.84,-351.147029,-351.138925,-351.137981,-351.179001,9
70306,CC12CC1CC1CC1O2,1.3573,81.37,-0.2453,0.0826,0.3279,0.183591,32.522,-387.069645,-387.061749,-387.060805,-387.101502,9
70307,CC12CC1CC1CN1C2,1.1665,84.88,-0.219,0.0864,0.3055,0.196438,32.851,-367.182761,-367.174832,-367.173888,-367.214563,9
70308,CC12CC1CC1OC1C2,1.916,80.41,-0.2472,0.0802,0.3274,0.183964,32.283,-387.073044,-387.065115,-387.064171,-387.105154,9
70309,CC12CC1OC1CC1C2,1.3963,81.2,-0.2171,0.0803,0.2974,0.183556,32.735,-387.06123,-387.053087,-387.052143,-387.093813,9
70310,CC12CC1OC1CC1O2,1.511,74.86,-0.2371,0.0807,0.3178,0.158954,31.146,-422.98499,-422.977328,-422.976384,-423.016637,9
70311,CC12CC3CC3CC1O2,1.9198,80.53,-0.2458,0.0778,0.3236,0.183827,32.457,-387.077298,-387.069317,-387.068372,-387.109453,9
70312,CC12CC3CN3CC1N2,0.9695,81.59,-0.2212,0.0768,0.298,0.1849,32.319,-383.226462,-383.218487,-383.217543,-383.258392,9
70313,CC12CC3CN3CC1O2,1.74,78.11,-0.2188,0.0891,0.3079,0.172258,31.449,-403.119368,-403.111564,-403.11062,-403.151131,9
70314,CC12CC3OC3CC1O2,3.3175,74.25,-0.2432,0.0869,0.3302,0.159722,30.786,-423.011333,-423.00359,-423.002646,-423.043162,9
70315,CC12CN1CC1NC1C2,1.3055,81.3,-0.2172,0.0721,0.2893,0.184899,32.172,-383.226276,-383.218433,-383.217489,-383.25811,9
70316,CC12CN1CC1OC1C2,1.2135,77.26,-0.2243,0.0767,0.301,0.17199,31.473,-403.108933,-403.101137,-403.100193,-403.140869,9
70317,CC12CN3CC3CC1N2,0.908,81.59,-0.2208,0.078,0.2987,0.184844,32.384,-383.226337,-383.218333,-383.217389,-383.258298,9
70318,CC12CN3CC3CC1O2,1.6505,78.1,-0.2176,0.0904,0.308,0.172251,31.492,-403.119283,-403.111452,-403.110508,-403.15108,9
70319,OC12CC1CC1CC1C2,1.0849,80.86,-0.2446,0.0825,0.3271,0.18439,32.717,-387.071109,-387.063292,-387.062348,-387.102832,9
70320,OC12CC1CC1CN1C2,1.7153,77.5,-0.2268,0.0808,0.3076,0.172829,31.629,-403.106954,-403.099364,-403.09842,-403.138461,9
70321,OC12CC1CC1NC1C2,0.7074,77.44,-0.2369,0.0727,0.3097,0.173028,31.904,-403.114006,-403.1063,-403.105355,-403.145752,9
70322,OC12CC1CC1OC1C2,1.6196,73.38,-0.2473,0.0755,0.3227,0.160084,31.229,-422.997292,-422.989599,-422.988654,-423.02926,9
70323,OC12CC1CN1CC1C2,1.9753,77.94,-0.2179,0.0804,0.2983,0.17264,31.985,-403.105718,-403.097923,-403.096979,-403.137419,9
70324,OC12CC1OC1CC1C2,2.1212,73.99,-0.22,0.0775,0.2975,0.159842,31.633,-422.985274,-422.977453,-422.976509,-423.017304,9
70325,CC12CC1CC1CC21C,0.3316,88.07,-0.2324,0.0859,0.3182,0.206625,35.295,-351.146756,-351.138185,-351.137241,-351.179053,9
70326,CC12CC1CC1CC21O,1.0097,81.03,-0.2349,0.0779,0.3128,0.182872,34.187,-387.07185,-387.063537,-387.062593,-387.103899,9
70327,CC12CC1CC1OC21C,1.8469,81.09,-0.2458,0.0869,0.3327,0.18246,33.759,-387.08295,-387.074609,-387.073665,-387.115059,9
70328,CC12CC1CN1CC21C,1.4221,84.58,-0.2146,0.0807,0.2953,0.195037,34.342,-367.185414,-367.177032,-367.176088,-367.217543,9
70329,CC12CC1OC1CC21C,1.5857,80.8,-0.2254,0.0829,0.3083,0.182143,34.016,-387.062705,-387.054318,-387.053374,-387.094887,9
70330,CC12CC1OC1CC21O,2.1092,73.91,-0.2258,0.0683,0.294,0.158381,32.895,-422.986708,-422.978585,-422.977641,-423.018635,9
70331,CC12CN1CC1CC21O,2.1055,77.62,-0.2184,0.0731,0.2915,0.171003,33.383,-403.110187,-403.10198,-403.101036,-403.142172,9
70332,CC12CN1CC1NC21C,2.3549,81.57,-0.2166,0.0724,0.2889,0.183549,33.53,-383.232969,-383.224725,-383.223781,-383.264965,9
70333,CC12CN1CC1OC21C,1.4189,77.74,-0.2205,0.0743,0.2948,0.170674,32.891,-403.120387,-403.112189,-403.111245,-403.152392,9
70334,CC12NC1CC1CC21O,1.314,77.85,-0.2265,0.0771,0.3036,0.171619,33.287,-403.119132,-403.111014,-403.11007,-403.150975,9
70335,CC12NC1CC1NC21C,2.7118,81.87,-0.216,0.0715,0.2875,0.183667,33.658,-383.23191,-383.223627,-383.222683,-383.263969,9
70336,CC12NC1CC1OC21C,3.2363,77.94,-0.2316,0.0732,0.3047,0.170791,33.025,-403.120033,-403.111791,-403.110847,-403.152113,9
70337,CC12OC1CC1CC21O,0.7123,73.94,-0.245,0.0727,0.3177,0.158672,32.702,-423.006508,-422.998396,-422.997452,-423.038427,9
70338,CC12OC1CC1OC21C,3.2817,74.03,-0.2532,0.0706,0.3238,0.157869,32.417,-423.006787,-422.998582,-422.997638,-423.038889,9
70339,OC12CC1CC1CC21O,1.0076,73.84,-0.226,0.0678,0.2938,0.159486,32.718,-422.997749,-422.98984,-422.988895,-423.029414,9
70340,OC12CC1OC1CC21O,1.7062,66.81,-0.2237,0.0571,0.2808,0.135002,31.403,-458.91093,-458.903249,-458.902305,-458.942413,9
70341,CC12CC1CC1CC2C1,0.1628,87.99,-0.2465,0.0865,0.333,0.208903,32.705,-351.148446,-351.140815,-351.13987,-351.179748,9
70342,CC12CC1CC1CC2O1,1.6792,80.71,-0.2361,0.0882,0.3242,0.184879,31.235,-387.077591,-387.070137,-387.069193,-387.108838,9
70343,CC12CC1OC1CC2C1,1.4253,80.9,-0.2276,0.089,0.3166,0.184647,31.391,-387.06333,-387.055941,-387.054997,-387.09445,9
70344,CC12CC1OC1CN2C1,0.3185,77.62,-0.2078,0.0883,0.2961,0.172717,30.651,-403.088503,-403.081259,-403.080315,-403.119494,9
70345,CC12CN1CC1CC2O1,1.1185,77.44,-0.2159,0.0849,0.3009,0.172995,30.407,-403.112663,-403.10534,-403.104395,-403.143834,9
70346,CC12NC1CC1CC2O1,3.059,77.44,-0.2307,0.0752,0.3059,0.173285,30.469,-403.116239,-403.10891,-403.107965,-403.147419,9
70347,CC12OC1CC1CC2C1,1.7531,80.76,-0.2558,0.0887,0.3445,0.184756,31.176,-387.082339,-387.074921,-387.073976,-387.113555,9
70348,CC12OC1CC1CC2O1,3.1449,73.48,-0.2425,0.0779,0.3204,0.160402,29.835,-423.002061,-422.994771,-422.993827,-423.033286,9
70349,OC12CC1CC1CC2C1,1.2045,80.86,-0.2427,0.0852,0.3279,0.185325,31.504,-387.072764,-387.065434,-387.064489,-387.103805,9
70350,OC12CC1CC1CC2O1,0.5207,73.5,-0.2341,0.0746,0.3088,0.161167,30.116,-423.000589,-422.993425,-422.99248,-423.031562,9
70351,OC12CC1OC1CC2C1,1.6789,73.55,-0.2266,0.0663,0.2929,0.160885,30.282,-422.986532,-422.979411,-422.978466,-423.017421,9
70352,CC12CC1CC1CCC21,0.2503,87.88,-0.2498,0.0797,0.3296,0.208284,33.153,-351.151069,-351.14309,-351.142145,-351.182972,9
70353,CC12CC1CC1COC21,1.7739,80.76,-0.2409,0.0734,0.3143,0.184405,31.456,-387.075195,-387.067373,-387.066429,-387.107252,9
70354,CC12CC1CC1OCC21,1.7582,80.89,-0.2436,0.0838,0.3274,0.184506,31.372,-387.076985,-387.069307,-387.068363,-387.108667,9
70355,CC12CC1OC1CCC21,1.4553,80.67,-0.2247,0.0803,0.305,0.183842,31.872,-387.071622,-387.063811,-387.062867,-387.103507,9
70356,CC12CC1OC1COC21,1.2084,73.86,-0.2359,0.0664,0.3023,0.159983,30.128,-422.994386,-422.986769,-422.985825,-423.026325,9
70357,CC12CN1CC1COC21,1.2559,77.27,-0.227,0.0643,0.2913,0.172587,30.624,-403.111775,-403.104064,-403.10312,-403.143833,9
70358,CC12CN1CC1OCC21,1.6804,77.36,-0.2256,0.0789,0.3045,0.172781,30.506,-403.114335,-403.106791,-403.105847,-403.145932,9
70359,CC12NC1CC1COC21,2.6707,77.58,-0.2257,0.0688,0.2945,0.173073,30.613,-403.118235,-403.110636,-403.109692,-403.149939,9
70360,CC12NC1CC1OCC21,3.2123,77.71,-0.2318,0.0704,0.3022,0.172964,30.624,-403.120031,-403.112431,-403.111487,-403.151777,9
70361,CC12OC1CC1CCC21,1.7444,80.88,-0.2495,0.085,0.3344,0.183956,31.723,-387.086128,-387.078309,-387.077364,-387.118005,9
70362,CC12OC1CC1COC21,2.8729,73.71,-0.2367,0.0683,0.305,0.160273,29.919,-423.00486,-422.997324,-422.996379,-423.036559,9
70363,CC12OC1CC1OCC21,2.9442,73.83,-0.239,0.0826,0.3217,0.160112,29.974,-423.007131,-422.999573,-422.998629,-423.0389,9
70364,OC12CC1CC1CCC21,1.5418,80.53,-0.235,0.0754,0.3104,0.184538,32.022,-387.074245,-387.066553,-387.065608,-387.105903,9
70365,OC12CC1CC1COC21,0.9582,73.27,-0.2409,0.0718,0.3127,0.160767,30.291,-422.998024,-422.990527,-422.989583,-423.029764,9
70366,OC12CC1CC1OCC21,1.1862,73.52,-0.2461,0.0707,0.3168,0.160768,30.277,-422.999637,-422.992241,-422.991297,-423.031057,9
70367,OC12CC1OC1CCC21,1.3708,73.31,-0.2209,0.0734,0.2944,0.160094,30.736,-422.993062,-422.985555,-422.984611,-423.024666,9
70368,OC12CC1OC1COC21,0.6223,66.49,-0.2363,0.0612,0.2975,0.136271,28.977,-458.915911,-458.908637,-458.907693,-458.947486,9
70369,CC1(CC2CC12O)C#C,1.1291,81.2,-0.2315,0.0443,0.2758,0.157043,35.362,-385.828161,-385.819215,-385.818271,-385.860994,9
70370,CC1(CC2CC12O)C#N,4.7986,75.82,-0.2708,0.0383,0.3091,0.146496,33.602,-401.932231,-401.923451,-401.922507,-401.96512,9
70371,CC1(NC2CC12N)C#N,2.461,76.24,-0.23,0.0164,0.2464,0.147847,33.745,-398.091929,-398.083213,-398.082269,-398.124676,9
70372,CC1(NC2CC12O)C#C,0.9928,78.1,-0.2183,0.0393,0.2576,0.145062,35.197,-401.858787,-401.849742,-401.848797,-401.891767,9
70373,CC1(NC2CC12O)C#N,3.9898,72.76,-0.2382,0.0197,0.2579,0.134823,33.074,-417.96601,-417.957344,-417.956399,-417.998781,9
70374,CC1(OC2CC12N)C#N,3.7005,72.3,-0.2431,0.0067,0.2498,0.13491,32.992,-417.971998,-417.963378,-417.962434,-418.004714,9
70375,CC1(OC2CC12O)C#C,2.3366,74.23,-0.2371,0.0279,0.265,0.132193,34.387,-421.739103,-421.730181,-421.729237,-421.772019,9
70376,CC1(OC2CC12O)C#N,5.1398,68.92,-0.2588,0.008,0.2668,0.121898,32.303,-437.845254,-437.836699,-437.835755,-437.877968,9
70377,CC12CC1CC2(C)C#C,0.4845,88.33,-0.2441,0.0554,0.2995,0.180443,36.876,-349.901686,-349.892302,-349.891357,-349.934909,9
70378,CC12CC1CC2(C)C#N,3.8506,82.84,-0.2659,0.0374,0.3034,0.170185,34.773,-366.011034,-366.001972,-366.001028,-366.044168,9
70379,CC12CC1CC2(N)C#N,4.2961,79.41,-0.2515,0.0282,0.2797,0.159209,34.397,-382.053734,-382.044814,-382.04387,-382.086687,9
70380,CC12CC1CC2(O)C#C,1.0997,81.53,-0.2489,0.0337,0.2825,0.156693,35.682,-385.828648,-385.819472,-385.818527,-385.86179,9
70381,CC12CC1CC2(O)C#N,3.0394,76.17,-0.2704,0.0144,0.2848,0.146453,33.558,-401.935517,-401.926715,-401.925771,-401.968479,9
70382,CC12CC1NC2(C)C#N,3.0324,79.63,-0.2321,0.0195,0.2515,0.158532,34.248,-382.04522,-382.036249,-382.035305,-382.078282,9
70383,CC12CC1OC2(C)C#C,1.7736,81.12,-0.2359,0.0287,0.2646,0.155935,35.539,-385.819037,-385.809834,-385.80889,-385.852189,9
70384,CC12CC1OC2(C)C#N,4.1261,75.72,-0.2574,0.0095,0.2669,0.145687,33.454,-401.92567,-401.91682,-401.915876,-401.958655,9
70385,CC12CN1CC2(C)C#N,4.0483,79.15,-0.2492,0.0287,0.2778,0.158539,33.88,-382.048173,-382.039242,-382.038297,-382.081242,9
70386,CC12CN1CC2(N)C#N,4.2502,75.81,-0.2454,0.0175,0.2629,0.147352,33.605,-398.090617,-398.081764,-398.08082,-398.123612,9
70387,CC12CN1CC2(O)C#C,2.0231,77.71,-0.2387,0.0232,0.2619,0.145003,34.792,-401.866866,-401.857791,-401.856847,-401.90001,9
70388,CC12CN1CC2(O)C#N,2.8163,72.67,-0.2536,0.0028,0.2564,0.134587,32.766,-417.972071,-417.963349,-417.962405,-418.005045,9
70389,CC12NC1CC2(C)C#C,1.5275,85.04,-0.227,0.0529,0.2799,0.168935,36.171,-365.944014,-365.934736,-365.933792,-365.977197,9
70390,CC12NC1CC2(C)C#N,3.4966,79.61,-0.2435,0.0348,0.2782,0.158749,34.024,-382.052985,-382.044062,-382.043118,-382.08602,9
70391,CC12NC1CC2(N)C#N,3.9465,76.1,-0.245,0.0258,0.2708,0.147995,33.439,-398.097014,-398.088322,-398.087378,-398.129806,9
70392,CC12NC1CC2(O)C#C,2.2635,78.08,-0.2268,0.0304,0.2573,0.14509,35.005,-401.865435,-401.856335,-401.85539,-401.898564,9
70393,CC12NC1CC2(O)C#N,5.0346,72.45,-0.2579,0.0167,0.2746,0.135354,32.338,-417.977897,-417.969454,-417.96851,-418.010554,9
70394,CC12OC1CC2(C)C#C,1.2879,81.1,-0.2461,0.0468,0.2929,0.156028,35.545,-385.830342,-385.821101,-385.820157,-385.86358,9
70395,CC12OC1CC2(C)C#N,2.4124,75.8,-0.2687,0.0278,0.2966,0.145809,33.413,-401.938469,-401.929585,-401.928641,-401.971557,9
70396,CC12OC1CC2(N)C#N,3.0195,72.33,-0.253,0.0182,0.2712,0.13495,32.903,-417.981423,-417.972736,-417.971792,-418.014305,9
70397,CC12OC1CC2(O)C#C,2.7603,74.24,-0.2452,0.0237,0.2689,0.132143,34.391,-421.751544,-421.742468,-421.741524,-421.784759,9
70398,CC12OC1CC2(O)C#N,1.8648,69.05,-0.2691,0.0038,0.2729,0.121795,32.331,-437.857262,-437.848556,-437.847612,-437.890279,9
70399,NC1(CC2CC12O)C#N,3.8359,72.62,-0.2644,0.0303,0.2947,0.135553,33.148,-417.97733,-417.968652,-417.967708,-418.010184,9
70400,NC12CC1CC2(N)C#N,3.7602,75.9,-0.2428,0.0247,0.2676,0.148528,33.865,-398.100819,-398.092133,-398.091189,-398.133504,9
70401,NC12CC1CC2(O)C#N,3.442,72.83,-0.2303,0.015,0.2453,0.135302,33.437,-417.978667,-417.969919,-417.968975,-418.011558,9
70402,OC12CC1CC2(O)C#C,0.8116,74.36,-0.247,0.0337,0.2807,0.133028,34.487,-421.750554,-421.741683,-421.740738,-421.78343,9
70403,OC12CC1CC2(O)C#N,3.723,69.1,-0.273,0.0141,0.2871,0.122783,32.342,-437.856995,-437.848526,-437.847582,-437.889637,9
70404,CC1(CC2CC12O)C=O,3.5873,75.47,-0.245,-0.0194,0.2256,0.156817,34.409,-423.003584,-422.994521,-422.993576,-423.037009,9
70405,CC1(NC2CC12O)C=O,2.7394,73.04,-0.227,-0.0268,0.2002,0.145242,33.861,-439.040175,-439.031223,-439.030278,-439.07351,9
70406,CC1(OC2CC12O)C=O,3.2594,68.48,-0.2367,-0.0311,0.2056,0.132262,33.225,-458.921355,-458.912414,-458.91147,-458.954918,9
70407,CC12CC1CC2(C)C=O,2.4098,82.69,-0.2477,-0.0222,0.2254,0.180575,35.515,-387.080261,-387.070959,-387.070015,-387.113872,9
70408,CC12CC1CC2(O)C=O,2.936,75.43,-0.2511,-0.0287,0.2224,0.156638,34.531,-423.008882,-422.999706,-422.998762,-423.042488,9
70409,CC12CC1OC2(C)C=O,3.4336,75.52,-0.2352,-0.0293,0.2059,0.155905,34.306,-422.995246,-422.986057,-422.985113,-423.028915,9
70410,CC12CN1CC2(C)C=O,3.4658,78.87,-0.2369,-0.0296,0.2073,0.168851,34.677,-403.117829,-403.108604,-403.10766,-403.151527,9
70411,CC12CN1CC2(O)C=O,2.5314,72.35,-0.239,-0.0421,0.1969,0.145014,33.587,-439.044793,-439.035781,-439.034837,-439.078342,9
70412,CC12NC1CC2(C)C=O,2.179,79.56,-0.2329,-0.0251,0.2077,0.169078,34.787,-403.122162,-403.112974,-403.11203,-403.155736,9
70413,CC12NC1CC2(O)C=O,2.8717,72.19,-0.2447,-0.0319,0.2128,0.145732,33.201,-439.053283,-439.044499,-439.043555,-439.086626,9
70414,CC12OC1CC2(C)C=O,1.1438,75.68,-0.2516,-0.031,0.2206,0.156206,34.176,-423.008303,-422.999165,-422.998221,-423.041885,9
70415,CC12OC1CC2(O)C=O,1.4438,68.41,-0.2563,-0.0378,0.2185,0.13272,32.713,-458.936992,-458.92821,-458.927265,-458.970373,9
70416,OC12CC1CC2(O)C=O,2.5592,68.64,-0.2463,-0.0312,0.215,0.133274,33.136,-458.930774,-458.922032,-458.921088,-458.963916,9
70417,CC12CC1CC21CCC1,0.3094,89.37,-0.2382,0.087,0.3252,0.206327,34.601,-351.123278,-351.114658,-351.113714,-351.156097,9
70418,CC12CC1CC21CCO1,1.3216,82.26,-0.2345,0.0834,0.3179,0.182375,33.065,-387.051798,-387.04328,-387.042336,-387.084872,9
70419,CC12CC1CC21COC1,1.9998,81.75,-0.2416,0.0743,0.3159,0.182498,32.811,-387.041814,-387.033316,-387.032372,-387.07506,9
70420,CC12CC1OC21CCC1,1.6796,81.92,-0.2259,0.077,0.3029,0.181982,33.324,-387.045999,-387.037594,-387.03665,-387.078653,9
70421,CC12CC1OC21COC1,2.5552,74.62,-0.2379,0.0732,0.3111,0.158133,31.544,-422.961924,-422.953655,-422.952711,-422.994818,9
70422,CC12CN1CC21CCC1,1.6882,85.42,-0.223,0.0793,0.3023,0.19466,33.747,-367.162759,-367.154242,-367.153298,-367.195568,9
70423,CC12CN1CC21CCO1,2.7782,78.42,-0.2268,0.0759,0.3027,0.17071,32.199,-403.089978,-403.081601,-403.080657,-403.122938,9
70424,CC12CN1CC21COC1,0.9462,77.92,-0.234,0.0646,0.2985,0.170857,31.94,-403.080679,-403.072313,-403.071369,-403.113778,9
70425,CC12NC1CC21CCC1,1.6633,85.92,-0.2187,0.0766,0.2953,0.194846,33.913,-367.163469,-367.154971,-367.154027,-367.196176,9
70426,CC12NC1CC21CCO1,0.8774,78.84,-0.2233,0.0784,0.3017,0.17089,32.374,-403.091429,-403.083025,-403.082081,-403.124434,9
70427,CC12NC1CC21COC1,2.8436,78.51,-0.2276,0.0736,0.3012,0.171012,32.114,-403.082112,-403.07373,-403.072786,-403.11523,9
70428,CC12OC1CC21CCC1,1.8025,81.88,-0.2414,0.0799,0.3213,0.181965,33.303,-387.049689,-387.041229,-387.040285,-387.082439,9
70429,CC12OC1CC21CCO1,0.7447,74.83,-0.2348,0.0755,0.3102,0.158008,31.743,-422.976361,-422.967995,-422.967051,-423.009426,9
70430,CC12OC1CC21COC1,2.2158,74.55,-0.243,0.0746,0.3176,0.158099,31.504,-422.967478,-422.959138,-422.958193,-423.000616,9
70431,OC12CC1CC21CCC1,1.3382,82.17,-0.2285,0.0726,0.3011,0.182875,33.311,-387.047832,-387.03955,-387.038606,-387.080375,9
70432,OC12CC1CC21CCO1,1.554,75.17,-0.2274,0.0686,0.2961,0.159242,31.435,-422.977558,-422.969557,-422.968613,-423.010131,9
70433,OC12CC1CC21COC1,2.18,74.69,-0.2402,0.0605,0.3007,0.159076,31.473,-422.965458,-422.957355,-422.956411,-422.998196,9
70434,OC12CC1NC21COC1,2.5502,71.18,-0.2176,0.056,0.2736,0.147339,31.033,-438.999946,-438.991944,-438.991,-439.03251,9
70435,OC12CC1OC21CCC1,1.2242,74.84,-0.2237,0.0582,0.282,0.158498,32.009,-422.968302,-422.960276,-422.959332,-423.00057,9
70436,OC12CC1OC21COC1,1.9976,67.6,-0.2352,0.054,0.2892,0.134576,30.262,-458.88311,-458.875225,-458.874281,-458.915553,9
70437,CC12CC1CC2C1CC1,0.2479,89.94,-0.2409,0.0884,0.3293,0.206146,35.126,-351.119124,-351.110202,-351.109258,-351.152701,9
70438,CC12CC1CC2C1CO1,1.8013,82.18,-0.2397,0.0884,0.3281,0.182384,33.239,-387.041951,-387.033362,-387.032418,-387.075122,9
70439,CC12CC1CC2N1CC1,1.3197,85.95,-0.2202,0.0803,0.3005,0.194399,34.156,-367.151002,-367.142261,-367.141317,-367.184384,9
70440,CC12CC1OC2C1CC1,1.6917,81.48,-0.2276,0.0719,0.2994,0.181883,33.69,-387.034324,-387.025616,-387.024672,-387.067786,9
70441,CC12CC1OC2C1CN1,2.3314,78.4,-0.2382,0.0731,0.3113,0.171153,32.454,-403.077484,-403.069032,-403.068088,-403.110537,9
70442,CC12CC1OC2C1CO1,1.9366,75.2,-0.2331,0.0722,0.3054,0.158233,31.7,-422.958737,-422.950424,-422.94948,-422.991657,9
70443,CC12NC1CC2C1CO1,3.172,79.35,-0.225,0.0731,0.2981,0.170799,32.646,-403.082658,-403.0741,-403.073156,-403.116082,9
70444,CC12NC1CC2N1CC1,2.3917,82.72,-0.2091,0.0722,0.2813,0.183023,33.385,-383.191879,-383.18328,-383.182336,-383.225285,9
70445,CC12OC1CC2C1CC1,1.7071,82.72,-0.2409,0.0878,0.3286,0.181815,33.746,-387.046896,-387.038147,-387.037203,-387.08044,9
70446,CC12OC1CC2C1CO1,2.3824,75.42,-0.2469,0.0787,0.3256,0.157911,31.993,-422.968613,-422.960117,-422.959173,-423.002044,9
70447,CC12OC1CC2N1CC1,1.6969,78.76,-0.2181,0.0789,0.297,0.170156,32.759,-403.078172,-403.069657,-403.068713,-403.11134,9
70448,OC12CC1CC2C1CC1,1.3204,82.76,-0.2281,0.0755,0.3036,0.182563,33.861,-387.042671,-387.034083,-387.033139,-387.076055,9
70449,OC12CC1CC2C1CO1,0.995,74.68,-0.2401,0.0776,0.3177,0.158778,32.111,-422.964955,-422.956635,-422.955691,-422.997881,9
70450,OC12CC1CC2N1CC1,1.7123,78.69,-0.2176,0.0635,0.2811,0.170713,33.075,-403.074408,-403.065886,-403.064942,-403.107598,9
70451,OC12CC1OC2C1CC1,1.2404,74.48,-0.2241,0.0603,0.2844,0.158514,32.302,-422.956244,-422.947977,-422.947033,-422.989221,9
70452,OC12CC1OC2C1CN1,2.5585,71.16,-0.2331,0.0569,0.2901,0.147608,31.149,-438.998407,-438.990367,-438.989422,-439.031015,9
70453,OC12CC1OC2C1CO1,1.3482,67.82,-0.2326,0.0661,0.2987,0.134622,30.535,-458.880137,-458.872154,-458.87121,-458.91272,9
70454,CC12CC1CC2CC#C,0.9849,88.59,-0.2426,0.0593,0.3019,0.18117,35.71,-349.899558,-349.890267,-349.889323,-349.933608,9
70455,CC12CC1CC2CC#N,4.3476,83.48,-0.2608,0.0392,0.2999,0.170989,33.575,-366.008779,-365.999866,-365.998922,-366.042671,9
70456,CC12CC1CN2CC#N,4.603,80.6,-0.231,0.0266,0.2575,0.158782,32.862,-382.039145,-382.030362,-382.029418,-382.072901,9
70457,CC12CC1OC2CC#C,1.5531,80.27,-0.2351,0.0472,0.2823,0.157003,34.205,-385.817706,-385.80869,-385.807745,-385.851548,9
70458,CC12CC1OC2CC#N,3.0739,75.42,-0.2495,0.0264,0.2758,0.146684,32.15,-401.925712,-401.917039,-401.916094,-401.959487,9
70459,CC12CN1CC2CC#N,3.7223,79.51,-0.2452,0.0315,0.2767,0.159355,32.697,-382.046676,-382.037888,-382.036944,-382.080532,9
70460,CC12NC1CC2CC#N,5.4696,80.26,-0.2386,0.0426,0.2812,0.159596,32.782,-382.050901,-382.042155,-382.041211,-382.084602,9
70461,CC12OC1CC2CC#C,1.9102,81.18,-0.2452,0.0573,0.3025,0.15679,34.332,-385.827122,-385.818014,-385.81707,-385.861088,9
70462,CC12OC1CC2CC#N,4.3159,76.16,-0.2638,0.0371,0.3009,0.146627,32.168,-401.936145,-401.927434,-401.92649,-401.969905,9
70463,OC12CC1CC2CC#C,1.2561,81.14,-0.2429,0.0554,0.2983,0.157431,34.628,-385.822333,-385.813282,-385.812338,-385.856182,9
70464,OC12CC1CC2CC#N,4.3599,76.16,-0.2601,0.0361,0.2961,0.147165,32.516,-401.931265,-401.922577,-401.921633,-401.964997,9
70465,OC12CC1NC2CC#N,4.709,73.04,-0.2295,0.0361,0.2656,0.135743,31.895,-417.965263,-417.956736,-417.955792,-417.998769,9
70466,OC12CC1OC2CC#C,2.5523,74.35,-0.2356,0.0511,0.2867,0.133155,33.17,-421.736751,-421.72798,-421.727035,-421.770355,9
70467,OC12CC1OC2CC#N,5.7184,69.35,-0.25,0.0305,0.2804,0.122921,31.047,-437.844457,-437.836064,-437.835119,-437.877905,9
70468,CC12CC1CC2CC=O,3.0398,83.74,-0.2441,-0.0186,0.2254,0.180974,34.502,-387.077212,-387.067892,-387.066948,-387.112126,9
70469,CC12CC1CC2NC=O,3.6354,81.34,-0.247,0.0321,0.279,0.170867,33.719,-403.153414,-403.144355,-403.143411,-403.188041,9
70470,CC12CC1CC2OC=N,3.475,82.64,-0.2537,0.0265,0.2801,0.170188,33.605,-403.122654,-403.113539,-403.112595,-403.157394,9
70471,CC12CC1CC2OC=O,4.2442,77.81,-0.2646,0.0116,0.2762,0.157921,32.627,-423.026548,-423.017623,-423.016679,-423.061145,9
70472,CC12CC1CN2CC=O,3.1456,80.59,-0.2216,-0.0228,0.1989,0.168806,33.862,-403.111425,-403.10223,-403.101286,-403.146076,9
70473,CC12CC1OC2CC=O,3.7637,76.62,-0.2429,-0.0217,0.2212,0.156777,33.118,-422.994379,-422.985265,-422.984321,-423.029194,9
70474,CC12CN1CC2CC=O,2.6023,79.8,-0.236,-0.0258,0.2102,0.169428,33.601,-403.115774,-403.106594,-403.10565,-403.150608,9
70475,CC12CN1CC2NC=O,3.4236,77.48,-0.242,0.024,0.266,0.159351,32.778,-419.191392,-419.182498,-419.181554,-419.225696,9
70476,CC12CN1CC2OC=N,2.4693,78.89,-0.2448,0.0207,0.2655,0.158408,32.781,-419.16045,-419.151415,-419.15047,-419.195668,9
70477,CC12CN1CC2OC=O,2.5927,74.02,-0.252,0.0034,0.2554,0.146237,31.767,-439.0639,-439.055102,-439.054158,-439.09836,9
70478,CC12NC1CC2CC=O,4.0291,80.84,-0.2321,-0.0139,0.2182,0.169636,33.735,-403.118529,-403.109371,-403.108427,-403.153176,9
70479,CC12NC1CC2NC=O,4.0054,78.1,-0.2351,0.0355,0.2706,0.159749,32.696,-419.196666,-419.18788,-419.186936,-419.230719,9
70480,CC12NC1CC2OC=N,4.8007,79.49,-0.2316,0.0275,0.2591,0.158576,32.903,-419.158772,-419.149781,-419.148837,-419.193467,9
70481,CC12NC1CC2OC=O,5.7841,73.15,-0.2421,0.0157,0.2578,0.14688,31.86,-439.062597,-439.053933,-439.052988,-439.09625,9
70482,CC12OC1CC2CC=O,3.0432,76.73,-0.2461,-0.0195,0.2266,0.156683,33.119,-423.004252,-422.995127,-422.994183,-423.038964,9
70483,CC12OC1CC2NC=O,2.6559,74.14,-0.2455,0.0289,0.2743,0.146796,32.096,-439.081105,-439.07237,-439.071426,-439.115173,9
70484,CC12OC1CC2OC=N,4.829,75.53,-0.2511,0.0225,0.2736,0.14566,32.257,-439.044115,-439.03518,-439.034235,-439.078841,9
70485,CC12OC1CC2OC=O,5.0629,70.72,-0.2612,0.0056,0.2668,0.133459,31.238,-458.947795,-458.939073,-458.938129,-458.982182,9
70486,OC12CC1CC2CC=O,2.5067,76.52,-0.2431,-0.0205,0.2226,0.157288,33.409,-423.000164,-422.991088,-422.990144,-423.03488,9
70487,OC12CC1CC2NC=O,4.1487,72.39,-0.2369,0.0159,0.2528,0.147971,31.734,-439.080246,-439.071999,-439.071055,-439.113135,9
70488,OC12CC1CC2OC=N,2.1131,75.24,-0.2542,0.0243,0.2786,0.146574,32.433,-439.045621,-439.036833,-439.035889,-439.080029,9
70489,OC12CC1CC2OC=O,3.1839,70.56,-0.2629,0.009,0.2719,0.134323,31.448,-458.949224,-458.940629,-458.939685,-458.983407,9
70490,OC12CC1OC2CC=O,3.7889,69.48,-0.2422,-0.0242,0.218,0.133118,31.955,-458.915176,-458.906385,-458.90544,-458.949664,9
70491,CC12CC1CC=C2C#C,0.6885,90.4,-0.2188,-0.0169,0.2019,0.158592,33.562,-348.732951,-348.724447,-348.723502,-348.765546,9
70492,CC12CC1CC=C2C#N,4.447,83.88,-0.2489,-0.0412,0.2077,0.148489,31.327,-364.839105,-364.830992,-364.830048,-364.87153,9
70493,CC12CN1CC=C2C#C,0.9876,86.85,-0.2192,-0.0255,0.1937,0.146787,32.672,-364.770211,-364.761846,-364.760902,-364.802725,9
70494,CC12CN1CC=C2C#N,3.3087,80.47,-0.2415,-0.0505,0.191,0.136623,30.467,-380.875185,-380.867206,-380.866261,-380.907529,9
70495,CC12NC1CC=C2C#C,1.7757,86.99,-0.2235,-0.0196,0.2038,0.147152,32.754,-364.773534,-364.765182,-364.764238,-364.806025,9
70496,CC12NC1CC=C2C#N,4.8763,80.46,-0.2505,-0.0442,0.2063,0.13702,30.526,-380.879506,-380.871543,-380.870598,-380.911828,9
70497,CC12OC1CC=C2C#C,1.8078,82.95,-0.2306,-0.0291,0.2015,0.134239,32.13,-384.659081,-384.650777,-384.649833,-384.691599,9
70498,CC12OC1CC=C2C#N,4.5057,76.49,-0.2651,-0.0541,0.2109,0.124062,29.925,-400.764116,-400.756196,-400.755252,-400.796468,9
70499,OC12CC1CC=C2C#C,1.0641,83.29,-0.2241,-0.022,0.2021,0.134828,32.433,-384.655305,-384.647056,-384.646112,-384.687691,9
70500,OC12CC1CC=C2C#N,4.0928,76.77,-0.2535,-0.0454,0.2081,0.124786,30.14,-400.76078,-400.752982,-400.752038,-400.792899,9
70501,CC12CC1CC=C2C=O,3.2701,83.61,-0.2426,-0.0546,0.1879,0.159251,31.965,-385.911352,-385.903093,-385.902148,-385.943912,9
70502,CC12CC1NC=C2C=O,5.3196,82.15,-0.2038,-0.0283,0.1756,0.147938,31.919,-401.964563,-401.956264,-401.95532,-401.997087,9
70503,CC12CN1CC=C2C=O,2.8351,80.05,-0.2326,-0.0633,0.1692,0.147336,31.144,-401.948023,-401.939873,-401.938928,-401.980539,9
70504,CC12NC1CC=C2C=O,3.4203,80.11,-0.2369,-0.0562,0.1806,0.14775,31.191,-401.952376,-401.944235,-401.943291,-401.984903,9
70505,CC12OC1CC=C2C=O,3.8049,76.13,-0.2516,-0.064,0.1876,0.13476,30.61,-421.837074,-421.82896,-421.828016,-421.869668,9
70506,OC12CC1CC=C2C=O,3.4438,76.61,-0.2364,-0.0674,0.169,0.135781,30.458,-421.836802,-421.829038,-421.828094,-421.868811,9
70507,OC12CC1NC=C2C=O,5.6045,75.38,-0.2119,-0.0395,0.1724,0.124342,30.4,-437.891754,-437.883885,-437.882941,-437.923879,9
70508,CC12CC1CC=CC2=O,3.6443,81.96,-0.234,-0.0424,0.1917,0.160256,31.647,-385.925504,-385.917451,-385.916507,-385.957765,9
70509,CC12CC1NC=CC2=O,5.2925,79.19,-0.2072,-0.022,0.1852,0.149074,31.516,-401.979015,-401.970995,-401.970051,-402.011133,9
70510,CC12CN1CC=CC2=O,3.1277,78.89,-0.2323,-0.0518,0.1805,0.148191,30.908,-401.958474,-401.950519,-401.949574,-401.990693,9
70511,CC12NC1CC=CC2=O,3.7015,78.55,-0.2336,-0.0459,0.1877,0.148809,30.838,-401.966769,-401.958874,-401.95793,-401.998909,9
70512,CC12OC1CC=CC2=O,3.6519,74.96,-0.2442,-0.0562,0.188,0.135891,30.206,-421.851101,-421.843239,-421.842295,-421.883296,9
70513,OC12CC1CC=CC2=O,3.6038,75.39,-0.2415,-0.0546,0.1869,0.136771,30.072,-421.852625,-421.845109,-421.844165,-421.884283,9
70514,OC12CC1NC=CC2=O,5.2631,72.51,-0.2177,-0.032,0.1857,0.125579,29.847,-437.907747,-437.900287,-437.899343,-437.939259,9
70515,CC12CC1CC=CC=C2,0.5169,90.89,-0.2041,-0.0194,0.1848,0.184311,33.051,-349.959976,-349.951768,-349.950824,-349.992302,9
70516,CC12NC1CC=CC=C2,1.6399,87.42,-0.2061,-0.0207,0.1853,0.172745,32.27,-366.001324,-365.993205,-365.992261,-366.033791,9
70517,CC12OC1CC=CC=C2,1.7666,82.92,-0.2294,-0.0299,0.1995,0.159957,31.622,-385.888606,-385.88064,-385.879695,-385.920673,9
70518,OC12CC1CC=CC=C2,1.1357,83.29,-0.2083,-0.0231,0.1852,0.160493,31.948,-385.884453,-385.876558,-385.875614,-385.916418,9
70519,CC12CC1CC=CCC2,0.2074,90.05,-0.2317,0.0273,0.259,0.207892,34.602,-351.160873,-351.152408,-351.151464,-351.193241,9
70520,CC12CC1CC=CCO2,1.0526,83.3,-0.2344,0.0222,0.2566,0.183508,33.224,-387.080599,-387.072357,-387.071413,-387.112832,9
70521,CC12CC1CN=COC2,2.2947,78.53,-0.2365,0.0218,0.2583,0.172963,31.878,-403.144061,-403.135994,-403.135049,-403.176228,9
70522,CC12CC1OC=NCC2,2.1587,79.36,-0.2358,0.0233,0.2591,0.172151,32.215,-403.142102,-403.133914,-403.13297,-403.174495,9
70523,CC12CCC=CCC1O2,1.6575,83.6,-0.2371,0.0295,0.2666,0.183434,33.249,-387.09201,-387.083537,-387.082593,-387.124893,9
70524,CC12COC=NCC1N2,1.42,74.72,-0.2377,0.0114,0.2491,0.161475,31.111,-419.184593,-419.176606,-419.175662,-419.216796,9
70525,CC12COC=NCC1O2,1.3725,71.2,-0.2455,0.0132,0.2586,0.148458,30.565,-439.069855,-439.061902,-439.060957,-439.102112,9
70526,OC12CC1CC=CCC2,1.3734,83.23,-0.2324,0.027,0.2594,0.18412,33.461,-387.086816,-387.078632,-387.077688,-387.118932,9
70527,OC12CC1CN=COC2,1.0084,71.43,-0.2418,0.0145,0.2563,0.149228,30.687,-439.068187,-439.060437,-439.059493,-439.100075,9
70528,OC12CC1OC=NCC2,2.7277,72.46,-0.2375,0.0221,0.2596,0.148361,31.07,-439.06672,-439.058838,-439.057894,-439.098779,9
70529,CC12CC(=N)OCC1N2,2.7415,76.77,-0.2525,0.0215,0.274,0.160861,31.65,-419.207042,-419.198867,-419.197923,-419.23967,9
70530,CC12CC(=N)OCC1O2,2.1191,72.53,-0.2584,0.0245,0.2829,0.148071,30.989,-439.087829,-439.079811,-439.078866,-439.120357,9
70531,CC12CC(=O)CCC1N2,2.7644,78.55,-0.2418,-0.0207,0.2211,0.172171,32.526,-403.164688,-403.156284,-403.15534,-403.197719,9
70532,CC12CC(=O)CCC1O2,2.1709,74.41,-0.2396,-0.0164,0.2231,0.158687,32.2,-423.048891,-423.040512,-423.039568,-423.082288,9
70533,CC12CC(=O)NCC1N2,3.1883,75.62,-0.2439,0.0253,0.2692,0.161394,31.891,-419.236916,-419.228674,-419.22773,-419.269608,9
70534,CC12CC(=O)NCC1O2,4.2138,72.19,-0.2417,0.0336,0.2753,0.148373,31.332,-439.122014,-439.113783,-439.112839,-439.154835,9
70535,CC12CC(=O)OCC1N2,3.6325,71.71,-0.2584,0.0047,0.263,0.148572,30.786,-439.108314,-439.100267,-439.099323,-439.140862,9
70536,CC12CC(=O)OCC1O2,3.0641,67.5,-0.2629,0.0084,0.2712,0.135738,30.142,-458.988716,-458.980795,-458.979851,-459.021283,9
70537,CC12CC1CCC(=N)O2,3.2664,80.41,-0.2468,0.0332,0.2801,0.172,32.614,-403.164016,-403.155747,-403.154803,-403.196734,9
70538,CC12CC1CCC(=O)C2,2.9894,82.04,-0.2349,-0.0106,0.2243,0.18337,33.419,-387.119876,-387.111301,-387.110356,-387.153174,9
70539,CC12CC1CCC(=O)N2,3.8212,79.44,-0.2317,0.0362,0.2679,0.172687,32.764,-403.192877,-403.184594,-403.183649,-403.225531,9
70540,CC12CC1CCC(=O)O2,4.3218,75.33,-0.2524,0.0168,0.2692,0.159737,31.735,-423.06544,-423.057304,-423.056359,-423.098019,9
70541,CC12CC1CNC(=O)C2,3.7654,78.44,-0.2295,0.036,0.2655,0.172779,32.769,-403.187215,-403.1789,-403.177956,-403.219892,9
70542,CC12CC1CNC(=O)N2,3.984,76.06,-0.2291,0.0609,0.29,0.161788,32.147,-419.252579,-419.244437,-419.243493,-419.284903,9
70543,CC12CC1CNC(=O)O2,4.7859,71.9,-0.2487,0.0526,0.3014,0.148891,31.011,-439.124168,-439.116113,-439.115169,-439.156789,9
70544,CC12CC1COC(=N)C2,3.296,80.37,-0.251,0.032,0.283,0.172343,32.439,-403.163355,-403.155112,-403.154168,-403.195885,9
70545,CC12CC1COC(=N)O2,4.4454,73.79,-0.2401,0.0478,0.288,0.148054,31.007,-439.089962,-439.081966,-439.081022,-439.122472,9
70546,CC12CC1COC(=O)C2,4.4646,75.23,-0.2605,0.0155,0.276,0.160015,31.591,-423.065032,-423.056899,-423.055955,-423.097536,9
70547,CC12CC1COC(=O)N2,5.0595,72.36,-0.2413,0.048,0.2893,0.149042,30.968,-439.125765,-439.117807,-439.116863,-439.158041,9
70548,CC12CC1COC(=O)O2,5.27,68.15,-0.2702,0.0368,0.307,0.136201,29.826,-458.996979,-458.989196,-458.988252,-459.0293,9
70549,CC12CC1NCC(=N)O2,3.4912,77.33,-0.2256,0.0321,0.2576,0.160312,32.199,-419.19927,-419.191102,-419.190158,-419.231761,9
70550,CC12CC1NCC(=O)C2,2.9285,78.78,-0.2205,-0.0093,0.2113,0.171765,32.923,-403.158497,-403.150191,-403.149246,-403.191179,9
70551,CC12CC1NCC(=O)N2,4.0084,76.46,-0.2168,0.0354,0.2522,0.160956,32.404,-419.227931,-419.219733,-419.218789,-419.260398,9
70552,CC12CC1NCC(=O)O2,4.6355,72.31,-0.2313,0.0152,0.2465,0.148044,31.321,-439.100576,-439.092544,-439.0916,-439.132948,9
70553,CC12CC1OCC(=N)O2,3.0917,73.52,-0.245,0.0197,0.2647,0.147693,31.149,-439.07252,-439.064507,-439.063563,-439.10502,9
70554,CC12CC1OCC(=O)C2,2.3236,74.93,-0.2284,-0.0177,0.2107,0.159015,31.999,-423.035732,-423.027546,-423.026602,-423.068373,9
70555,CC12CC1OCC(=O)N2,3.7624,72.69,-0.2309,0.0254,0.2563,0.148269,31.424,-439.105685,-439.097623,-439.096679,-439.138108,9
70556,CC12CC1OCC(=O)O2,3.7589,68.62,-0.2498,0.0046,0.2544,0.135417,30.29,-458.977877,-458.969998,-458.969054,-459.010193,9
70557,CC12CN1CCC(=O)C2,1.7551,78.95,-0.2299,-0.0175,0.2124,0.171198,32.709,-403.154284,-403.14576,-403.144816,-403.187959,9
70558,OC12CC1CCC(=O)C2,1.9406,74.89,-0.2369,-0.0144,0.2226,0.159682,32.28,-423.044341,-423.036073,-423.035129,-423.07732,9
70559,OC12CC1CNC(=O)C2,3.8731,71.54,-0.2306,0.0343,0.2648,0.148906,31.682,-439.110129,-439.102072,-439.101128,-439.142617,9
70560,OC12CC1COC(=N)C2,2.2326,73.07,-0.253,0.0275,0.2805,0.148545,31.351,-439.086986,-439.079027,-439.078083,-439.119274,9
70561,OC12CC1COC(=O)C2,3.472,68.04,-0.2612,0.0111,0.2723,0.136246,30.489,-458.988351,-458.980506,-458.979562,-459.020594,9
70562,OC12CC1NCC(=O)C2,3.0452,71.9,-0.2217,-0.0102,0.2115,0.147946,31.835,-439.081733,-439.073713,-439.072769,-439.114119,9
70563,OC12CC1OCC(=O)C2,2.7769,68.1,-0.2298,-0.0189,0.2109,0.135176,30.904,-458.958367,-458.950463,-458.949519,-458.990733,9
70564,CC12CC1CCC1CC21,0.2626,88.26,-0.2347,0.0827,0.3174,0.208505,33.754,-351.149724,-351.141709,-351.140765,-351.18147,9
70565,CC12CC1CCC1OC21,1.7725,81.01,-0.2488,0.0891,0.3379,0.184259,32.203,-387.081717,-387.073835,-387.072891,-387.113513,9
70566,CC12CC1CCN1CC21,1.3174,84.75,-0.216,0.0838,0.2999,0.196638,32.944,-367.18368,-367.175765,-367.174821,-367.215382,9
70567,CC12CC1COC1CC21,1.3806,81.6,-0.2346,0.0875,0.3222,0.184178,32.232,-387.069099,-387.061335,-387.060391,-387.100679,9
70568,CC12CC1OCC1CC21,1.424,81.38,-0.2338,0.0883,0.3221,0.184225,32.231,-387.06901,-387.061242,-387.060297,-387.100592,9
70569,CC12CC1OCC1CN21,1.287,78.12,-0.2178,0.084,0.3017,0.172055,31.677,-403.097571,-403.089874,-403.08893,-403.129092,9
70570,CC12CC1OCC1NC21,2.7022,78.3,-0.2319,0.0732,0.3051,0.172639,31.473,-403.110759,-403.103049,-403.102105,-403.142379,9
70571,CC12CC1OCC1OC21,2.508,74.41,-0.2487,0.0891,0.3378,0.159799,30.744,-422.995216,-422.98755,-422.986606,-423.026878,9
70572,CC12CN1CCC1NC21,1.9336,81.81,-0.2176,0.0691,0.2867,0.185132,32.211,-383.23004,-383.222212,-383.221268,-383.261753,9
70573,CC12CN1CCC1OC21,1.1566,77.9,-0.2263,0.0711,0.2974,0.172301,31.482,-403.114616,-403.106845,-403.1059,-403.146364,9
70574,CC12NC1CCC1NC21,2.4269,81.67,-0.2238,0.0719,0.2957,0.185574,32.134,-383.236384,-383.228596,-383.227652,-383.268057,9
70575,CC12NC1CCC1OC21,3.1417,77.79,-0.2355,0.0745,0.31,0.172741,31.388,-403.121627,-403.113888,-403.112944,-403.153339,9
70576,CC12NC1CCN1CC21,1.9803,81.59,-0.2178,0.0716,0.2894,0.185178,32.128,-383.229532,-383.221727,-383.220783,-383.261219,9
70577,CC12NC1COC1CC21,2.7553,78.43,-0.2307,0.0735,0.3042,0.172645,31.446,-403.112843,-403.105164,-403.10422,-403.144425,9
70578,CC12OC1CCC1CC21,1.7387,81.14,-0.2512,0.0848,0.336,0.184242,32.286,-387.085727,-387.077844,-387.0769,-387.117509,9
70579,CC12OC1CCC1NC21,2.9126,77.71,-0.2409,0.0717,0.3126,0.17268,31.517,-403.123046,-403.11528,-403.114336,-403.1548,9
70580,CC12OC1CCC1OC21,3.2087,73.88,-0.261,0.0711,0.3321,0.159881,30.75,-423.007295,-422.999591,-422.998647,-423.039071,9
70581,CC12OC1CCN1CC21,1.1872,77.78,-0.2262,0.0723,0.2984,0.172242,31.525,-403.116341,-403.108555,-403.107611,-403.148105,9
70582,CC12OC1COC1CC21,2.5417,74.57,-0.2502,0.0848,0.335,0.159728,30.83,-422.999374,-422.991708,-422.990764,-423.031034,9
70583,OC12CC1CCC1CC21,1.6435,80.77,-0.2311,0.0786,0.3098,0.184609,32.72,-387.073223,-387.065447,-387.064503,-387.104777,9
70584,OC12CC1CCC1NC21,1.2417,77.57,-0.2329,0.0699,0.3028,0.173374,31.801,-403.118018,-403.110402,-403.109458,-403.149498,9
70585,OC12CC1CCC1OC21,0.5804,73.77,-0.2499,0.0771,0.327,0.160466,31.107,-423.004809,-422.9972,-422.996256,-423.036363,9
70586,OC12CC1CCN1CC21,1.8504,77.53,-0.2197,0.0788,0.2985,0.172758,31.873,-403.10736,-403.099707,-403.098763,-403.138835,9
70587,OC12CC1COC1CC21,1.8155,74.2,-0.2341,0.0783,0.3125,0.160215,31.23,-422.991838,-422.984296,-422.983352,-423.023245,9
70588,OC12CC1OCC1CC21,1.3535,73.38,-0.2149,0.0737,0.2887,0.160418,31.33,-422.985656,-422.978106,-422.977162,-423.017062,9
70589,OC12CC1OCC1NC21,3.0762,70.93,-0.2351,0.0658,0.3009,0.148815,30.389,-439.033385,-439.025953,-439.025009,-439.064747,9
70590,OC12CC1OCC1OC21,2.9119,67.11,-0.2486,0.0632,0.3118,0.135985,29.637,-458.917048,-458.909673,-458.908729,-458.948434,9
70591,CC1(C)CCC2CC12O,1.1577,84.04,-0.2502,0.0686,0.3188,0.205457,37.388,-388.299826,-388.29059,-388.289646,-388.33261,9
70592,CC1(C)COC2CC12O,2.2674,76.84,-0.2254,0.0616,0.287,0.181345,35.897,-424.21396,-424.204954,-424.20401,-424.246641,9
70593,CC1(C)OCC2CC12O,1.2678,77.42,-0.2468,0.0664,0.3132,0.181185,35.989,-424.225282,-424.216218,-424.215273,-424.258007,9
70594,CC1(O)CCC2CC12O,2.2014,77.28,-0.2297,0.0614,0.2911,0.182072,35.953,-424.232487,-424.223612,-424.222668,-424.26499,9
70595,CC1(O)COC2CC12O,2.5313,69.96,-0.2165,0.0542,0.2706,0.157645,34.628,-460.14411,-460.135331,-460.134387,-460.1767,9
70596,CC12CC1CCC2(C)C,0.16,91.15,-0.2525,0.078,0.3305,0.229506,38.286,-352.374194,-352.364836,-352.363892,-352.407038,9
70597,CC12CC1CCC2(C)O,1.2273,84.46,-0.2553,0.069,0.3243,0.205461,37.397,-388.305031,-388.295738,-388.294794,-388.337944,9
70598,CC12CC1COC2(C)C,1.4586,84.47,-0.2432,0.0803,0.3236,0.205023,37.006,-388.301898,-388.292648,-388.291704,-388.334746,9
70599,CC12CC1OCC2(C)C,1.4711,83.79,-0.2231,0.0751,0.2983,0.205236,36.916,-388.289762,-388.280529,-388.279585,-388.322649,9
70600,CC12CC1OCC2(C)O,2.6267,76.99,-0.2242,0.0611,0.2853,0.181244,35.947,-424.218451,-424.209349,-424.208405,-424.251301,9
70601,CC12CN1CCC2(C)C,1.451,87.5,-0.2234,0.0739,0.2974,0.217628,37.515,-368.412341,-368.403083,-368.402138,-368.445157,9
70602,CC12CN1CCC2(C)O,2.6651,80.87,-0.2255,0.063,0.2884,0.193542,36.634,-404.342351,-404.333145,-404.332201,-404.375272,9
70603,CC12NC1CCC2(C)O,0.4273,81.11,-0.2285,0.0721,0.3006,0.193943,36.714,-404.350715,-404.341485,-404.340541,-404.383644,9
70604,CC12NC1COC2(C)C,2.8165,81.4,-0.2318,0.0705,0.3023,0.193512,36.24,-404.343501,-404.334341,-404.333397,-404.376371,9
70605,CC12OC1CCC2(C)C,1.739,83.96,-0.2496,0.0783,0.3279,0.204957,37.054,-388.307175,-388.297848,-388.296904,-388.340211,9
70606,CC12OC1CCC2(C)O,1.6868,77.23,-0.2508,0.0683,0.3191,0.181023,36.09,-424.236621,-424.227403,-424.226459,-424.269665,9
70607,CC12OC1COC2(C)C,2.2976,77.5,-0.2486,0.0793,0.3279,0.180447,35.697,-424.229762,-424.220575,-424.219631,-424.262788,9
70608,CC12CC1CCC21CC1,0.18,88.77,-0.2376,0.0871,0.3247,0.207345,34.577,-351.151597,-351.143225,-351.142281,-351.183859,9
70609,CC12CC1CCC21CO1,1.5932,81.59,-0.2527,0.0881,0.3408,0.183222,33.053,-387.07995,-387.07172,-387.070776,-387.112273,9
70610,CC12CC1COC21CC1,1.5054,82.21,-0.2262,0.0851,0.3113,0.182981,33.186,-387.07409,-387.065915,-387.064971,-387.106229,9
70611,CC12CC1OCC21CC1,1.4481,81.44,-0.2221,0.0824,0.3045,0.183108,33.154,-387.065665,-387.057464,-387.056519,-387.097882,9
70612,CC12CC1OCC21CN1,2.5025,77.88,-0.2278,0.0695,0.2973,0.171719,32.337,-403.107867,-403.099742,-403.098798,-403.140119,9
70613,CC12CC1OCC21CO1,2.1016,74.29,-0.2299,0.0797,0.3096,0.158896,31.65,-422.992224,-422.984161,-422.983216,-423.024483,9
70614,CC12CN1CCC21CC1,1.3664,85.13,-0.2219,0.0862,0.3081,0.195566,33.753,-367.189809,-367.181556,-367.180612,-367.222012,9
70615,CC12CN1CCC21CN1,1.5936,81.62,-0.2274,0.0749,0.3023,0.184441,32.802,-383.232246,-383.224154,-383.22321,-383.264346,9
70616,CC12CN1CCC21CO1,2.2763,78.05,-0.2323,0.081,0.3134,0.171441,32.21,-403.116888,-403.108796,-403.107852,-403.149106,9
70617,CC12NC1CCC21CN1,2.3438,81.91,-0.2318,0.0647,0.2964,0.184695,32.932,-383.237876,-383.229721,-383.228777,-383.270124,9
70618,CC12NC1CCC21CO1,1.2732,78.21,-0.2323,0.0756,0.3079,0.171824,32.286,-403.123555,-403.115454,-403.11451,-403.155771,9
70619,CC12NC1COC21CC1,2.8428,79.04,-0.2224,0.0699,0.2924,0.171376,32.467,-403.113737,-403.105633,-403.104689,-403.145934,9
70620,CC12OC1CCC21CC1,1.7727,81.54,-0.2502,0.086,0.3362,0.182979,33.227,-387.083389,-387.075124,-387.07418,-387.115724,9
70621,CC12OC1CCC21CN1,1.3166,78.07,-0.2424,0.0701,0.3125,0.171799,32.303,-403.124855,-403.116731,-403.115787,-403.157149,9
70622,CC12OC1CCC21CO1,0.3524,74.37,-0.2518,0.0798,0.3316,0.158911,31.651,-423.009405,-423.001329,-423.000385,-423.041698,9
70623,CC12OC1COC21CC1,2.3081,75.17,-0.2331,0.0821,0.3151,0.158547,31.799,-422.999995,-422.991941,-422.990997,-423.03221,9
70624,OC12CC1CCC21CC1,1.437,81.75,-0.2347,0.0751,0.3098,0.183813,33.317,-387.076907,-387.068862,-387.067918,-387.108859,9
70625,OC12CC1CCC21CN1,1.341,78.1,-0.2344,0.0613,0.2957,0.172599,32.457,-403.11993,-403.111972,-403.111028,-403.151887,9
70626,OC12CC1CCC21CO1,1.6552,74.58,-0.2346,0.0835,0.3181,0.160021,31.473,-423.006278,-422.998571,-422.997627,-423.037986,9
70627,OC12CC1COC21CC1,1.5518,75.3,-0.2303,0.0699,0.3003,0.159286,32.009,-422.997213,-422.989329,-422.988384,-423.029098,9
70628,OC12CC1OCC21CC1,1.071,74.48,-0.2199,0.0693,0.2892,0.159384,31.985,-422.989538,-422.98161,-422.980666,-423.021542,9
70629,OC12CC1OCC21CN1,1.2043,70.88,-0.2302,0.0546,0.2848,0.148257,31.038,-439.031819,-439.024027,-439.023083,-439.063767,9
70630,OC12CC1OCC21CO1,1.7319,67.34,-0.2247,0.0743,0.2989,0.135433,30.216,-458.916644,-458.909042,-458.908098,-458.948382,9
70631,CC12CC1CCC2C#C,0.7656,87.77,-0.251,0.0572,0.3082,0.182821,34.766,-349.932539,-349.923808,-349.922864,-349.965396,9
70632,CC12CC1CCC2C#N,4.2054,82.44,-0.2776,0.0384,0.3159,0.172679,32.62,-366.041796,-366.033435,-366.032491,-366.07449,9
70633,CC12CC1CNC2C#N,4.5259,79.37,-0.2444,0.0291,0.2735,0.160955,32.071,-382.078253,-382.06996,-382.069015,-382.110898,9
70634,CC12CC1COC2C#C,1.8384,80.95,-0.2558,0.0369,0.2927,0.158463,33.206,-385.850147,-385.841599,-385.840655,-385.882969,9
70635,CC12CC1COC2C#N,4.8621,75.67,-0.2783,0.0163,0.2946,0.14817,31.177,-401.956776,-401.948562,-401.947618,-401.989465,9
70636,CC12CC1OCC2C#C,1.0829,80.2,-0.2316,0.0475,0.2791,0.158585,33.336,-385.846523,-385.83797,-385.837026,-385.879347,9
70637,CC12CC1OCC2C#N,3.1393,75.06,-0.2493,0.0275,0.2768,0.14837,31.223,-401.954283,-401.9461,-401.945155,-401.986925,9
70638,CC12CN1CCC2C#N,2.974,79.04,-0.2469,0.0318,0.2787,0.160768,31.854,-382.078626,-382.070353,-382.069409,-382.111315,9
70639,CC12NC1CCC2C#C,1.9059,84.57,-0.2313,0.0589,0.2902,0.171263,34.068,-365.976623,-365.967979,-365.967035,-366.009457,9
70640,CC12NC1CCC2C#N,5.037,79.25,-0.2489,0.0398,0.2887,0.161098,31.927,-382.085805,-382.07753,-382.076586,-382.118478,9
70641,CC12NC1CNC2C#N,5.6701,76.15,-0.2343,0.0314,0.2657,0.149199,31.503,-398.116812,-398.108557,-398.107613,-398.149496,9
70642,CC12NC1COC2C#C,3.2189,77.82,-0.2393,0.039,0.2782,0.146924,32.446,-401.889316,-401.880864,-401.87992,-401.922137,9
70643,CC12NC1COC2C#N,6.0491,72.54,-0.2581,0.0186,0.2768,0.136634,30.414,-417.996072,-417.987952,-417.987008,-418.028779,9
70644,CC12OC1CCC2C#C,1.9754,80.67,-0.2499,0.0527,0.3026,0.158366,33.41,-385.862785,-385.854183,-385.853239,-385.895666,9
70645,CC12OC1CCC2C#N,4.9642,75.42,-0.2745,0.0328,0.3073,0.148173,31.28,-401.970887,-401.962651,-401.961707,-402.003609,9
70646,CC12OC1CNC2C#N,5.6393,72.25,-0.2463,0.025,0.2713,0.136236,30.874,-418.001718,-417.993496,-417.992551,-418.034467,9
70647,CC12OC1COC2C#C,2.5415,73.93,-0.2536,0.033,0.2865,0.133992,31.79,-421.774504,-421.766089,-421.765145,-421.807392,9
70648,CC12OC1COC2C#N,5.5858,68.72,-0.2789,0.0115,0.2904,0.123678,29.766,-437.880046,-437.871966,-437.871022,-437.912814,9
70649,NC12CC1CNC2C#N,5.141,74.39,-0.237,0.0269,0.2639,0.149808,31.892,-398.112396,-398.103958,-398.103014,-398.145673,9
70650,NC12CC1COC2C#N,5.1262,71.99,-0.2508,0.0155,0.2663,0.137149,30.914,-417.998182,-417.990014,-417.989069,-418.03087,9
70651,NC12CC1OCC2C#N,3.4257,71.47,-0.248,0.0281,0.2762,0.137193,31.027,-417.995901,-417.987714,-417.98677,-418.028643,9
70652,OC12CC1CCC2C#C,0.831,80.5,-0.2508,0.0492,0.3,0.159138,33.604,-385.856319,-385.847884,-385.846939,-385.888936,9
70653,OC12CC1CCC2C#N,3.2565,75.26,-0.2735,0.0309,0.3044,0.148916,31.478,-401.965077,-401.957015,-401.956071,-401.997508,9
70654,OC12CC1CNC2C#N,3.4346,72.18,-0.2486,0.0214,0.2699,0.137311,30.875,-418.000611,-417.992653,-417.991709,-418.032929,9
70655,OC12CC1COC2C#C,1.2934,73.75,-0.2558,0.0284,0.2842,0.134869,32.0,-421.771966,-421.763752,-421.762808,-421.804469,9
70656,OC12CC1COC2C#N,3.7935,68.56,-0.2814,0.0086,0.2899,0.124559,29.958,-437.878112,-437.870251,-437.869307,-437.910448,9
70657,OC12CC1OCC2C#C,1.7918,73.03,-0.234,0.0404,0.2744,0.134907,32.149,-421.76876,-421.760536,-421.759592,-421.801282,9
70658,OC12CC1OCC2C#N,2.0032,68.03,-0.2517,0.0208,0.2725,0.124655,30.032,-437.876078,-437.86823,-437.867285,-437.908405,9
70659,CC12CC1CCC2C=O,2.8929,82.66,-0.2404,-0.0176,0.2228,0.182609,33.678,-387.110884,-387.102075,-387.101131,-387.144637,9
70660,CC12CC1CCN2C=O,4.1644,80.57,-0.2237,0.0328,0.2565,0.172024,32.55,-403.177447,-403.168951,-403.168007,-403.210615,9
70661,CC12CC1COC2C=O,3.8612,75.59,-0.2433,-0.0214,0.2219,0.158452,31.933,-423.027664,-423.019148,-423.018204,-423.060908,9
70662,CC12CC1OCC2C=O,2.7315,74.82,-0.2347,-0.0286,0.2061,0.158681,32.036,-423.024392,-423.015836,-423.014892,-423.057836,9
70663,CC12CN1CCC2C=O,2.0632,79.64,-0.2394,-0.0237,0.2158,0.170993,32.741,-403.14897,-403.140348,-403.139403,-403.182484,9
70664,CC12NC1CCC2C=O,3.4302,79.36,-0.2307,-0.016,0.2147,0.171352,32.853,-403.155857,-403.147195,-403.146251,-403.189454,9
70665,CC12NC1COC2C=O,3.778,71.97,-0.2379,-0.0237,0.2142,0.146884,31.385,-439.072546,-439.064061,-439.063117,-439.105913,9
70666,CC12OC1CCC2C=O,3.042,75.49,-0.2454,-0.0233,0.2221,0.158406,32.219,-423.041422,-423.032788,-423.031844,-423.075101,9
70667,CC12OC1CNC2C=O,3.6923,72.04,-0.2301,-0.0244,0.2057,0.146554,31.827,-439.076867,-439.068258,-439.067314,-439.110496,9
70668,CC12OC1COC2C=O,3.3467,68.27,-0.2517,-0.0316,0.2201,0.133912,30.748,-458.957036,-458.948595,-458.947651,-458.99042,9
70669,OC12CC1CCC2C=O,2.5428,74.63,-0.2495,-0.0309,0.2186,0.159196,32.097,-423.03581,-423.027554,-423.02661,-423.06857,9
70670,OC12CC1COC2C=O,1.7059,67.88,-0.2538,-0.0391,0.2146,0.134844,30.723,-458.9541,-458.945966,-458.945022,-458.986929,9
70671,OC12CC1OCC2C=O,1.5061,67.25,-0.2387,-0.0394,0.1993,0.134824,30.764,-458.946425,-458.938264,-458.93732,-458.979368,9
70672,CC12CC1CCC=CC2,0.209,90.36,-0.2333,0.0263,0.2596,0.207761,34.634,-351.162051,-351.153576,-351.152632,-351.194419,9
70673,CC12CC1CCN=CO2,2.1257,79.71,-0.2348,0.0244,0.2592,0.171886,32.339,-403.146208,-403.137993,-403.137049,-403.178609,9
70674,CC12CC1COC=NC2,2.2472,78.61,-0.2355,0.0212,0.2567,0.172791,31.959,-403.144097,-403.136001,-403.135057,-403.176303,9
70675,CC12CC1OCC=CC2,1.0788,83.56,-0.2335,0.0204,0.2539,0.183409,33.176,-387.079919,-387.071661,-387.070717,-387.112152,9
70676,CC12CC=CCCC1O2,1.6575,83.61,-0.2369,0.0305,0.2674,0.183312,33.315,-387.091393,-387.082858,-387.081914,-387.124382,9
70677,CC12CN=COCC1N2,1.9892,75.83,-0.2432,0.0148,0.258,0.160871,31.402,-419.185869,-419.177639,-419.176694,-419.218541,9
70678,CC12CN=COCC1O2,3.0583,72.64,-0.2427,0.0236,0.2663,0.147903,30.749,-439.069457,-439.061268,-439.060324,-439.102194,9
70679,OC12CC1CCC=CC2,1.1779,83.37,-0.2317,0.0268,0.2585,0.183988,33.517,-387.085965,-387.077737,-387.076792,-387.11817,9
70680,OC12CC1COC=NC2,1.7989,71.52,-0.2425,0.0129,0.2554,0.149226,30.664,-439.06859,-439.060839,-439.059895,-439.100537,9
70681,OC12CC1OCC=CC2,1.1442,76.6,-0.2345,0.0212,0.2557,0.159614,32.077,-423.003104,-422.995104,-422.99416,-423.035145,9
70682,CC12CC1CCCC2=O,3.1227,82.33,-0.2313,-0.0047,0.2266,0.183945,33.294,-387.124828,-387.116383,-387.115439,-387.157536,9
70683,CC12CC1CCNC2=O,3.6242,79.02,-0.2349,0.0262,0.2611,0.173303,32.501,-403.189788,-403.181464,-403.18052,-403.222485,9
70684,CC12CC1CCOC2=N,3.0327,80.28,-0.2515,0.0225,0.274,0.172701,32.365,-403.161567,-403.153291,-403.152347,-403.194328,9
70685,CC12CC1CCOC2=O,4.332,75.07,-0.256,0.0094,0.2654,0.160453,31.473,-423.062891,-423.054721,-423.053777,-423.095591,9
70686,CC12CC1CNCC2=O,2.8222,78.79,-0.2126,-0.0105,0.2021,0.172679,32.675,-403.159877,-403.151516,-403.150572,-403.19256,9
70687,CC12CC1COCC2=O,3.1648,75.38,-0.2305,-0.0161,0.2143,0.159687,31.798,-423.036816,-423.028548,-423.027604,-423.06954,9
70688,CC12CC1OCCC2=O,1.7083,75.66,-0.239,-0.015,0.224,0.159347,32.006,-423.040872,-423.032579,-423.031635,-423.073585,9
70689,CC12CC1OCOC2=N,1.8609,72.91,-0.2596,0.0133,0.2729,0.148615,30.77,-439.084309,-439.076333,-439.075389,-439.116781,9
70690,CC12CC1OCOC2=O,3.4199,67.83,-0.2659,-0.0011,0.2647,0.136343,29.895,-458.985218,-458.97735,-458.976406,-459.017588,9
70691,CC12CN1CCCC2=O,2.662,79.42,-0.2293,-0.0165,0.2127,0.171682,32.617,-403.158105,-403.149725,-403.148781,-403.190851,9
70692,CC12CN1CCNC2=O,3.1463,75.84,-0.229,0.0207,0.2498,0.160967,31.913,-419.224263,-419.215968,-419.215024,-419.257061,9
70693,CC12CN1CCOC2=N,2.3945,77.03,-0.2365,0.0164,0.2529,0.160496,31.607,-419.195734,-419.187548,-419.186604,-419.228651,9
70694,CC12CN1CCOC2=O,3.2498,71.88,-0.2426,0.0018,0.2444,0.148296,30.712,-439.097197,-439.089137,-439.088193,-439.129815,9
70695,CC12NC1CCCC2=O,3.0751,78.91,-0.2315,-0.0108,0.2207,0.172561,32.488,-403.168804,-403.160501,-403.159557,-403.201409,9
70696,CC12NC1CCNC2=O,3.5277,75.77,-0.2324,0.0262,0.2586,0.161921,31.785,-419.238325,-419.230234,-419.22929,-419.270585,9
70697,CC12NC1CCOC2=N,3.3851,76.89,-0.2498,0.0163,0.2661,0.161226,31.574,-419.203656,-419.195538,-419.194594,-419.236217,9
70698,CC12NC1CCOC2=O,4.8811,71.71,-0.2494,0.0034,0.2527,0.148897,30.747,-439.103984,-439.095949,-439.095005,-439.136501,9
70699,CC12NC1CNCC2=O,3.2137,75.51,-0.2149,-0.0164,0.1985,0.16134,31.852,-419.203052,-419.194854,-419.19391,-419.235584,9
70700,CC12NC1COCC2=O,3.3595,71.99,-0.233,-0.0221,0.2109,0.148262,31.056,-439.079503,-439.07137,-439.070425,-439.112079,9
70701,CC12OC1CCCC2=O,2.8439,75.23,-0.2418,-0.0239,0.2179,0.159616,31.865,-423.053403,-423.04513,-423.044186,-423.086074,9
70702,CC12OC1CCNC2=O,4.3448,71.99,-0.2427,0.0075,0.2502,0.148787,31.233,-439.115607,-439.107416,-439.106472,-439.148256,9
70703,CC12OC1CCOC2=N,3.5848,73.28,-0.2651,0.0025,0.2676,0.148353,30.922,-439.088318,-439.080263,-439.079319,-439.120855,9
70704,CC12OC1CCOC2=O,4.6713,68.12,-0.2648,-0.0112,0.2536,0.135978,30.13,-458.987513,-458.979515,-458.97857,-459.02007,9
70705,CC12OC1CNCC2=O,2.6202,71.84,-0.2238,-0.0296,0.1942,0.148345,31.256,-439.087066,-439.078884,-439.07794,-439.119683,9
70706,CC12OC1COCC2=O,2.4519,68.4,-0.2433,-0.0359,0.2074,0.135286,30.436,-458.963032,-458.954924,-458.953979,-458.995682,9
70707,NC12CC1CCOC2=O,4.0835,71.75,-0.2292,0.0051,0.2343,0.14929,31.182,-439.104233,-439.096147,-439.095202,-439.136825,9
70708,NC12CC1OCOC2=N,1.3912,69.37,-0.2513,0.0087,0.26,0.13789,30.265,-455.129637,-455.121844,-455.1209,-455.161836,9
70709,NC12CC1OCOC2=O,3.0115,64.5,-0.2393,-0.0065,0.2329,0.125239,29.58,-475.025797,-475.018002,-475.017058,-475.058122,9
70710,OC12CC1CCCC2=O,3.079,75.8,-0.2409,-0.0195,0.2214,0.160459,31.731,-423.052323,-423.044389,-423.043444,-423.084479,9
70711,OC12CC1CCNC2=O,4.1605,72.15,-0.2362,0.0218,0.258,0.149827,31.055,-439.121718,-439.113976,-439.113032,-439.15358,9
70712,OC12CC1CCOC2=N,2.7702,73.38,-0.2397,0.0108,0.2505,0.149047,31.052,-439.087847,-439.079993,-439.079049,-439.12006,9
70713,OC12CC1CCOC2=O,3.514,68.21,-0.2535,-0.0038,0.2496,0.136801,30.169,-458.987097,-458.979339,-458.978395,-459.01926,9
70714,OC12CC1CNCC2=O,2.1513,72.39,-0.2269,-0.0247,0.2022,0.149225,31.114,-439.086844,-439.079008,-439.078064,-439.118927,9
70715,OC12CC1COCC2=O,2.6973,68.97,-0.2466,-0.0304,0.2162,0.136142,30.324,-458.96248,-458.954699,-458.953754,-458.994603,9
70716,OC12CC1NCCC2=O,2.8167,72.68,-0.2216,-0.0221,0.1995,0.148469,31.555,-439.087468,-439.079495,-439.078551,-439.119722,9
70717,OC12CC1OCCC2=O,1.934,69.22,-0.2475,-0.0295,0.218,0.135768,30.492,-458.966782,-458.958997,-458.958053,-458.998906,9
70718,OC12CC1OCOC2=N,1.3329,66.09,-0.2507,0.001,0.2516,0.124875,29.537,-475.008663,-475.001085,-475.00014,-475.040617,9
70719,OC12CC1OCOC2=O,2.1171,61.06,-0.2645,-0.0142,0.2504,0.112616,28.659,-494.907511,-494.90002,-494.899075,-494.939443,9
70720,CC12CC1CCCC=C2,0.3904,92.15,-0.2235,0.0274,0.2509,0.208074,34.54,-351.161906,-351.153371,-351.152427,-351.194608,9
70721,CC12CC1CCOC=N2,2.1328,80.63,-0.2227,0.0295,0.2522,0.172383,32.158,-403.145852,-403.137681,-403.136736,-403.178335,9
70722,CC12CC1COCC=C2,1.0894,85.31,-0.2272,0.0201,0.2473,0.183738,33.013,-387.081063,-387.072743,-387.071799,-387.113703,9
70723,CC12CC1OCCC=C2,1.1015,85.29,-0.2243,0.0255,0.2497,0.183568,33.201,-387.081717,-387.073399,-387.072455,-387.114118,9
70724,CC12CC1OCOC=N2,1.4292,73.41,-0.2298,0.0136,0.2434,0.14841,30.619,-439.066347,-439.05847,-439.057526,-439.098636,9
70725,CC12NC1CCCC=C2,1.5805,86.98,-0.2319,0.0171,0.249,0.196585,33.841,-367.204248,-367.195916,-367.194972,-367.236472,9
70726,CC12NC1COCC=C2,2.4923,81.81,-0.2384,0.0117,0.2502,0.172272,32.166,-403.120186,-403.111996,-403.111052,-403.152825,9
70727,CC12OC1CCCC=C2,2.0276,82.92,-0.2472,0.0078,0.255,0.183612,33.286,-387.089464,-387.081122,-387.080178,-387.121818,9
70728,CC12OC1COCC=C2,1.7454,75.82,-0.2466,-0.0097,0.2369,0.159562,31.739,-423.00122,-422.993083,-422.992139,-423.033488,9
70729,OC12CC1CCCC=C2,1.2337,84.62,-0.2269,0.0221,0.2489,0.1841,33.56,-387.086052,-387.077728,-387.076784,-387.118589,9
70730,OC12CC1COCC=C2,0.7945,77.76,-0.23,0.016,0.246,0.159894,31.945,-423.004828,-422.996793,-422.995849,-423.037152,9
70731,OC12CC1OCCC=C2,1.3455,77.95,-0.2276,0.0173,0.2449,0.159647,32.187,-423.004552,-422.996459,-422.995515,-423.036771,9
70732,CC12CC1CCCCC2,0.1699,92.05,-0.2504,0.0846,0.335,0.231655,36.088,-352.371491,-352.362717,-352.361773,-352.404106,9
70733,CC12CC1CCCCO2,1.2037,85.48,-0.2343,0.0838,0.318,0.207425,34.714,-388.292869,-388.284318,-388.283374,-388.32534,9
70734,CC12CC1CCCOC2,1.1657,85.33,-0.2424,0.0851,0.3274,0.207878,34.396,-388.290201,-388.281738,-388.280794,-388.322577,9
70735,CC12CC1CCOCC2,1.1848,85.32,-0.2344,0.0859,0.3203,0.207611,34.559,-388.288964,-388.280431,-388.279486,-388.321449,9
70736,CC12CC1CCOCO2,2.007,78.27,-0.2402,0.0825,0.3228,0.183792,32.939,-424.217533,-424.209307,-424.208363,-424.249789,9
70737,CC12CC1COCCC2,1.2347,85.16,-0.2418,0.0852,0.327,0.207864,34.387,-388.289225,-388.280761,-388.279817,-388.321627,9
70738,CC12CC1COCCO2,0.5677,78.55,-0.234,0.0842,0.3182,0.183622,33.014,-424.20979,-424.20156,-424.200616,-424.242026,9
70739,CC12CC1COCOC2,1.8294,77.95,-0.2525,0.0837,0.3362,0.184414,32.495,-424.214646,-424.20655,-424.205606,-424.246786,9
70740,CC12CC1OCCCC2,1.2616,85.42,-0.2306,0.0862,0.3169,0.207408,34.643,-388.291153,-388.282614,-388.28167,-388.323594,9
70741,CC12CC1OCCCO2,1.8189,78.91,-0.2344,0.0834,0.3178,0.183043,33.282,-424.209408,-424.201104,-424.20016,-424.241667,9
70742,CC12CC1OCCOC2,0.3761,78.62,-0.2331,0.0905,0.3236,0.1836,32.966,-424.208498,-424.200253,-424.199309,-424.240741,9
70743,CC12CC1OCOCC2,2.0019,78.11,-0.2382,0.0861,0.3242,0.183777,32.872,-424.215278,-424.207051,-424.206107,-424.247547,9
70744,CC12CCCCCC1O2,1.968,84.42,-0.2512,0.0798,0.331,0.207423,34.69,-388.301767,-388.293155,-388.292211,-388.334374,9
70745,CC12CCCOCC1N2,1.7899,81.22,-0.2335,0.0788,0.3123,0.196341,33.652,-404.33121,-404.322831,-404.321887,-404.363618,9
70746,CC12CCCOCC1O2,1.541,77.56,-0.2472,0.079,0.3262,0.183498,33.051,-424.217163,-424.208832,-424.207888,-424.249611,9
70747,CC12CCOCCC1O2,1.763,77.83,-0.2421,0.0829,0.3249,0.183332,33.153,-424.218312,-424.209945,-424.209001,-424.2508,9
70748,CC12CN1CCCOC2,1.4112,82.31,-0.2237,0.0845,0.3082,0.195902,33.564,-404.326715,-404.318409,-404.317464,-404.358936,9
70749,CC12CN1CCOCC2,0.9945,82.23,-0.2202,0.0893,0.3095,0.195709,33.714,-404.325817,-404.317456,-404.316512,-404.358107,9
70750,CC12COCCCC1N2,1.7948,81.38,-0.2326,0.0788,0.3114,0.196344,33.673,-404.33216,-404.323768,-404.322824,-404.36457,9
70751,CC12COCCCC1O2,1.4458,77.73,-0.2467,0.0798,0.3265,0.183465,33.09,-424.218009,-424.209657,-424.208713,-424.250475,9
70752,CC12COCOCC1N2,1.5264,74.07,-0.2442,0.075,0.3192,0.172812,31.777,-440.254942,-440.246926,-440.245981,-440.287101,9
70753,CC12COCOCC1O2,0.2151,70.45,-0.2628,0.069,0.3318,0.16001,31.164,-460.140154,-460.132195,-460.131251,-460.172336,9
70754,OC12CC1CCCCC2,1.1564,85.11,-0.2438,0.0807,0.3245,0.207897,34.945,-388.29781,-388.289325,-388.288381,-388.330167,9
70755,OC12CC1CCCOC2,1.8831,78.06,-0.2415,0.082,0.3235,0.184307,33.114,-424.215665,-424.207549,-424.206604,-424.247761,9
70756,OC12CC1CCOCC2,1.4711,78.4,-0.2352,0.0793,0.3144,0.183918,33.387,-424.214737,-424.206507,-424.205563,-424.246955,9
70757,OC12CC1COCCC2,2.4072,78.22,-0.2412,0.0768,0.318,0.184094,33.24,-424.214449,-424.206284,-424.20534,-424.246579,9
70758,OC12CC1COCOC2,1.4686,70.73,-0.2525,0.0818,0.3344,0.160833,31.218,-460.139846,-460.132107,-460.131162,-460.171678,9
70759,OC12CC1OCCCC2,1.4104,78.44,-0.2315,0.0784,0.3099,0.183696,33.49,-424.216286,-424.208038,-424.207093,-424.248479,9
70760,OC12CC1OCCOC2,1.2555,71.31,-0.2339,0.0816,0.3155,0.159978,31.708,-460.1326,-460.124694,-460.123749,-460.164569,9
70761,OC12CC1OCOCC2,2.0652,71.19,-0.2389,0.0742,0.3131,0.160071,31.714,-460.139971,-460.132042,-460.131098,-460.171982,9
70762,CC12CC3(C#C)C1CC23,0.9008,88.26,-0.2474,0.0435,0.291,0.158027,32.686,-348.657111,-348.648964,-348.64802,-348.689256,9
70763,CC12CC3(C#C)C1CN23,1.7735,84.67,-0.2315,0.0245,0.256,0.146254,31.958,-364.689102,-364.681069,-364.680125,-364.721143,9
70764,CC12CC3(C#C)C1OC23,1.9063,80.71,-0.2361,0.0324,0.2686,0.133697,31.444,-384.568951,-384.560981,-384.560036,-384.601029,9
70765,CC12CC3(C#N)C1CC23,4.589,82.22,-0.2923,0.0237,0.3159,0.147918,30.512,-364.76449,-364.756718,-364.755774,-364.796464,9
70766,CC12CC3(C#N)C1CN23,4.8252,78.65,-0.2528,0.0035,0.2563,0.136014,29.869,-380.794128,-380.786451,-380.785507,-380.826007,9
70767,CC12CC3(C#N)C1NC23,3.5731,78.69,-0.249,0.0142,0.2632,0.136536,29.798,-380.798967,-380.791309,-380.790364,-380.830894,9
70768,CC12CC3(C#N)C1OC23,4.8511,74.8,-0.2583,0.0107,0.2691,0.123503,29.308,-400.674731,-400.667129,-400.666184,-400.706638,9
70769,CC12NC3(C#C)C1NC23,1.1451,80.95,-0.2277,0.0184,0.2461,0.135206,31.226,-380.726176,-380.718264,-380.717319,-380.758231,9
70770,CC12NC3(C#C)C1OC23,1.4888,77.18,-0.2404,0.0169,0.2573,0.122079,30.765,-400.601773,-400.593915,-400.592971,-400.633807,9
70771,CC12NC3(C#N)C1CC23,4.778,78.5,-0.2491,0.0074,0.2565,0.136431,29.829,-380.797692,-380.790037,-380.789093,-380.829608,9
70772,CC12NC3(C#N)C1NC23,3.5575,75.07,-0.2491,-0.0034,0.2457,0.124873,29.18,-396.8307,-396.823135,-396.822191,-396.862594,9
70773,CC12NC3(C#N)C1OC23,4.5894,71.31,-0.2625,-0.0056,0.2569,0.111768,28.697,-416.705493,-416.697987,-416.697042,-416.737364,9
70774,CC12OC3(C#C)C1CC23,1.9061,80.53,-0.2329,0.017,0.2499,0.133624,31.472,-384.571745,-384.563775,-384.56283,-384.603829,9
70775,CC12OC3(C#C)C1NC23,1.0992,77.09,-0.2404,0.0063,0.2467,0.122084,30.779,-400.604437,-400.596567,-400.595623,-400.636491,9
70776,CC12OC3(C#C)C1OC23,0.5022,73.49,-0.2474,0.0041,0.2515,0.108916,30.303,-420.479465,-420.471653,-420.470709,-420.511501,9
70777,CC12OC3(C#N)C1CC23,4.9851,74.61,-0.2563,-0.0054,0.2509,0.123305,29.422,-400.675299,-400.667675,-400.666731,-400.707228,9
70778,CC12OC3(C#N)C1NC23,3.6074,71.29,-0.2617,-0.0164,0.2454,0.111676,28.775,-416.707101,-416.699571,-416.698627,-416.738999,9
70779,CC12OC3(C#N)C1OC23,4.3906,67.67,-0.2724,-0.0194,0.2529,0.098517,28.29,-436.581243,-436.573769,-436.572825,-436.613122,9
70780,OC12CC3(C#C)C1CC23,1.2862,80.46,-0.2462,0.0408,0.2871,0.134666,31.412,-384.583074,-384.575263,-384.574319,-384.614897,9
70781,OC12CC3(C#C)C1NC23,0.9838,76.62,-0.2351,0.0315,0.2666,0.123413,30.532,-400.619061,-400.611453,-400.610509,-400.650761,9
70782,OC12CC3(C#C)C1OC23,2.7191,72.94,-0.2353,0.0295,0.2648,0.110054,30.286,-420.491807,-420.484107,-420.483162,-420.523655,9
70783,OC12CC3(C#N)C1CC23,4.2149,74.65,-0.2773,0.0206,0.2979,0.124563,29.202,-400.690007,-400.682586,-400.681641,-400.72164,9
70784,OC12CC3(C#N)C1NC23,2.854,70.94,-0.257,0.0103,0.2673,0.113179,28.395,-416.725056,-416.717819,-416.716875,-416.756578,9
70785,OC12CC3(C#N)C1OC23,4.815,67.3,-0.2579,0.0074,0.2653,0.099872,28.109,-436.597152,-436.589836,-436.588892,-436.628806,9
70786,CC12CC3(C)C(C1)OC23,1.6202,81.77,-0.2331,0.0872,0.3203,0.183089,32.487,-387.06393,-387.056039,-387.055095,-387.095574,9
70787,CC12CC3(C)C(CC13)C2,0.0993,89.34,-0.2576,0.0928,0.3503,0.207193,33.849,-351.141256,-351.133189,-351.132245,-351.172953,9
70788,CC12CC3(C)C(CC13)O2,1.5086,82.21,-0.2342,0.095,0.3292,0.182759,32.695,-387.066077,-387.058156,-387.057212,-387.097715,9
70789,CC12CC3(O)C(C1)OC23,2.5967,74.32,-0.2364,0.0719,0.3083,0.159327,31.431,-422.986127,-422.97845,-422.977506,-423.017612,9
70790,CC12CC3(O)C(CC13)C2,1.3488,81.74,-0.239,0.0803,0.3192,0.183808,32.581,-387.06699,-387.059268,-387.058324,-387.098356,9
70791,CC12CC3(O)C(CC13)O2,2.3229,74.69,-0.2365,0.0729,0.3094,0.159348,31.416,-422.990554,-422.98298,-422.982036,-423.021857,9
70792,CC12CC3(O)CC1CC23,1.3208,81.8,-0.2456,0.0804,0.326,0.183597,32.727,-387.066416,-387.058586,-387.057642,-387.097927,9
70793,CC12CC3(O)CC1OC23,2.5676,74.2,-0.2359,0.0721,0.308,0.159394,31.387,-422.987572,-422.979908,-422.978964,-423.019047,9
70794,CC12CC3CC1C3(C)O2,1.3436,81.84,-0.2329,0.0968,0.3297,0.182966,32.622,-387.071961,-387.064058,-387.063114,-387.103607,9
70795,CC12CC3NC1C3(C)O2,1.3561,78.41,-0.227,0.0855,0.3125,0.171585,31.869,-403.113831,-403.106038,-403.105094,-403.14544,9
70796,CC12CC3OC1C3(C)N2,1.5367,78.37,-0.2288,0.0769,0.3057,0.171645,31.825,-403.109798,-403.102033,-403.101088,-403.141373,9
70797,CC12CC3OC1C3(C)O2,0.281,74.57,-0.2374,0.079,0.3163,0.15866,31.298,-422.992655,-422.984916,-422.983972,-423.024267,9
70798,OC12CC3(O)C(C1)OC23,3.7886,66.85,-0.239,0.0649,0.3039,0.135627,30.318,-458.908813,-458.901386,-458.900441,-458.940089,9
70799,OC12CC3(O)C(CC13)C2,1.2176,74.3,-0.2425,0.0768,0.3194,0.160251,31.422,-422.991252,-422.983805,-422.98286,-423.022378,9
70800,CC12CC3(C)C1C2C3=O,3.5367,80.12,-0.23,0.0133,0.2433,0.158076,32.734,-385.876917,-385.868492,-385.867548,-385.909417,9
70801,CC12CC3(C)C1N2C3=O,4.3009,76.05,-0.2408,0.0078,0.2486,0.146304,31.92,-401.924889,-401.916562,-401.915618,-401.957356,9
70802,CC12CC3(C)N1C2C3=O,3.1003,76.85,-0.2419,-0.0086,0.2333,0.14644,31.84,-401.927461,-401.919126,-401.918182,-401.959962,9
70803,CC12CC3(O)C(C13)C2=O,2.473,72.69,-0.2348,0.0076,0.2424,0.13448,31.522,-421.79859,-421.790517,-421.789573,-421.830746,9
70804,CC12CC3(O)C1C2C3=O,4.813,72.92,-0.2339,0.0075,0.2414,0.134566,31.452,-421.798175,-421.79016,-421.789216,-421.830198,9
70805,CC12CC3(O)C1N2C3=N,2.0057,74.2,-0.2549,0.0182,0.2731,0.135349,31.297,-417.952988,-417.945019,-417.944074,-417.984965,9
70806,CC12CC3(O)C1N2C3=O,5.4471,69.0,-0.2458,0.0012,0.247,0.122791,30.61,-437.846163,-437.838246,-437.837302,-437.878163,9
70807,CC12OC3(C)C1C2C3=O,3.5655,72.76,-0.2238,0.0017,0.2255,0.133453,31.565,-421.792689,-421.784433,-421.783489,-421.825132,9
70808,OC12CC3(O)C1C2C3=O,3.8111,65.55,-0.2403,0.0009,0.2412,0.110879,30.284,-457.719086,-457.711409,-457.710465,-457.75077,9
70809,CC12CC3(C)C1C=CC23,0.1347,87.3,-0.2156,0.01,0.2256,0.182665,33.074,-349.918865,-349.910852,-349.909908,-349.950542,9
70810,CC12CC3(O)C1C=CC23,1.4725,79.82,-0.2156,0.011,0.2266,0.159169,31.865,-385.845616,-385.837858,-385.836913,-385.877098,9
70811,CC12OC3(C)C1C=CC23,1.4897,79.68,-0.2221,-0.0008,0.2214,0.157969,32.189,-385.836344,-385.828377,-385.827433,-385.868098,9
70812,OC12CC3(O)C1C=CC23,1.8575,72.35,-0.2142,0.0122,0.2264,0.135629,30.674,-421.769135,-421.761655,-421.76071,-421.800379,9
70813,CC12CC3(C)C1CC23C,0.1814,90.77,-0.2615,0.0872,0.3486,0.204295,36.647,-351.106696,-351.097476,-351.096532,-351.139548,9
70814,CC12CC3(C)C1CC23O,1.2505,83.36,-0.2445,0.0732,0.3177,0.180901,35.421,-387.033747,-387.024787,-387.023843,-387.066398,9
70815,CC12CC3(C)C1OC23C,1.6941,83.16,-0.2235,0.0849,0.3084,0.179973,35.478,-387.025522,-387.016404,-387.01546,-387.058426,9
70816,CC12CC3(C)N1CC23C,1.8176,86.98,-0.2205,0.0849,0.3054,0.192418,36.086,-367.142731,-367.133535,-367.132591,-367.175643,9
70817,CC12CC3(C)N1CC23O,1.5986,79.87,-0.2372,0.0715,0.3087,0.169052,34.803,-403.072369,-403.063473,-403.062529,-403.105008,9
70818,CC12CC3(O)C1CC23C,1.204,83.21,-0.2477,0.0792,0.3269,0.18094,35.38,-387.033285,-387.024358,-387.023414,-387.065885,9
70819,CC12CC3(O)C1CC23O,1.6033,75.7,-0.2482,0.0689,0.3171,0.157591,34.106,-422.960275,-422.951652,-422.950707,-422.992612,9
70820,CC12CC3(O)C1OC23C,2.5013,75.67,-0.2238,0.0725,0.2962,0.15644,34.263,-422.949128,-422.940283,-422.939339,-422.98181,9
70821,CC12OC3(C)C1CC23C,1.5524,83.13,-0.2215,0.0861,0.3076,0.179912,35.546,-387.028793,-387.019675,-387.018731,-387.061685,9
70822,CC12CC3C1(O)CC23O,2.3042,75.7,-0.2414,0.0671,0.3085,0.157489,34.166,-422.956558,-422.947916,-422.946972,-422.98891,9
70823,CC12NC3(C)C1NC23C,1.6596,83.4,-0.2155,0.0736,0.2892,0.181562,35.225,-383.181898,-383.172894,-383.17195,-383.214671,9
70824,CC12NC3(C)C1OC23C,1.6114,79.55,-0.2278,0.0703,0.298,0.1685,34.797,-403.061585,-403.052574,-403.05163,-403.094455,9
70825,CC12OC3(C)C1NC23C,1.2905,79.61,-0.2278,0.0741,0.3018,0.16844,34.842,-403.063514,-403.054507,-403.053563,-403.096357,9
70826,CC12NC3C1(O)CC23O,1.5171,71.8,-0.2233,0.0623,0.2856,0.146237,33.28,-438.99464,-438.986189,-438.985245,-439.026905,9
70827,CC12OC3(C)C1CC23O,2.4865,75.84,-0.2215,0.0685,0.29,0.156336,34.367,-422.952856,-422.943975,-422.94303,-422.985586,9
70828,CC12OC3(C)C1OC23C,0.4438,75.91,-0.2343,0.0727,0.307,0.155314,34.405,-422.942372,-422.933368,-422.932424,-422.975298,9
70829,CC12OC3C1(O)CC23O,3.5095,68.22,-0.2212,0.06,0.2812,0.132768,33.133,-458.869572,-458.860959,-458.860014,-458.902086,9
70830,OC12CC3(O)C1CC23O,2.9673,68.2,-0.241,0.0593,0.3003,0.13405,32.91,-458.881807,-458.873486,-458.872541,-458.913848,9
70831,CC12CC3(C)C1CCC23,0.0821,89.58,-0.2673,0.0839,0.3512,0.206655,34.386,-351.143536,-351.135016,-351.134072,-351.175893,9
70832,CC12CC3(C)C1COC23,1.4738,82.32,-0.2282,0.0938,0.322,0.182748,32.828,-387.064252,-387.056005,-387.05506,-387.096416,9
70833,CC12CC3(O)C1CCC23,1.3113,82.02,-0.2496,0.0792,0.3288,0.18343,33.061,-387.070676,-387.062517,-387.061573,-387.102666,9
70834,CC12CC3(O)C1COC23,0.9752,74.53,-0.2262,0.0713,0.2974,0.15934,31.596,-422.990133,-422.982197,-422.981253,-423.021993,9
70835,CC12OC3(C)C1CCC23,1.825,81.96,-0.2182,0.0804,0.2987,0.182232,33.367,-387.060692,-387.052307,-387.051362,-387.093012,9
70836,CC12OC3(C)C1COC23,1.2586,74.96,-0.2285,0.0851,0.3137,0.158144,31.827,-422.978807,-422.970681,-422.969737,-423.010957,9
70837,OC12CC3(O)C1CCC23,1.0329,74.51,-0.2506,0.0686,0.3192,0.160075,31.776,-422.994703,-422.986885,-422.98594,-423.026374,9
70838,OC12CC3(O)C1COC23,2.3103,67.25,-0.2202,0.0663,0.2865,0.135807,30.42,-458.912017,-458.904344,-458.9034,-458.943646,9
70839,CC12CC3(C)C1C1C2N31,1.7504,81.8,-0.2207,0.0786,0.2993,0.171013,31.46,-365.940947,-365.933324,-365.93238,-365.972286,9
70840,CC12CC3(C)C4C(C14)C23,0.0637,85.62,-0.2321,0.0954,0.3275,0.182721,32.301,-349.896342,-349.888627,-349.887683,-349.927714,9
70841,CC12CC3(C)C4C(C14)N23,1.6161,81.78,-0.2177,0.0896,0.3073,0.17106,31.502,-365.94059,-365.93299,-365.932046,-365.97189,9
70842,CC12CC3(C)C4C1N4C23,1.898,81.26,-0.2238,0.0767,0.3006,0.17126,31.322,-365.941156,-365.933532,-365.932588,-365.972538,9
70843,CC12CC3(O)C4C(C13)N24,1.0087,74.25,-0.2241,0.066,0.2902,0.147315,30.362,-401.86363,-401.856237,-401.855293,-401.894793,9
70844,CC12CC3(O)C4C(C14)C23,1.3489,78.02,-0.2334,0.0781,0.3115,0.159023,31.225,-385.820014,-385.812508,-385.811564,-385.851245,9
70845,CC12CC3(O)C4C1N4C23,2.7339,73.76,-0.2279,0.0651,0.293,0.14751,30.246,-401.863603,-401.856203,-401.855259,-401.894819,9
70846,CC12OC3(C)C4C(C14)C23,1.4475,77.89,-0.2386,0.0927,0.3313,0.158506,30.996,-385.826212,-385.818681,-385.817736,-385.857539,9
70847,CC12OC3(C)C4C1N4C23,0.5561,73.79,-0.241,0.0693,0.3103,0.146901,30.038,-401.869117,-401.861685,-401.860741,-401.900439,9
70848,OC12CC3(O)C4C(C14)C23,1.9029,70.41,-0.2212,0.0717,0.2929,0.135648,29.904,-421.744426,-421.737345,-421.736401,-421.775217,9
70849,OC12CC3(O)C4C1N4C23,3.5078,66.27,-0.2281,0.0572,0.2853,0.124022,28.97,-437.786892,-437.779893,-437.778949,-437.81769,9
70850,CC12CC3(C)C4C1C2C34,0.0578,85.09,-0.2134,0.0868,0.3002,0.183323,32.338,-349.924377,-349.91663,-349.915686,-349.955799,9
70851,CC12CC3(C)C4C1C2N34,1.7761,81.29,-0.2165,0.0746,0.2911,0.171614,31.469,-365.969326,-365.961651,-365.960706,-366.000772,9
70852,CC12CC3(O)C4C1C2C34,1.3882,77.45,-0.2139,0.0727,0.2866,0.159652,31.19,-385.844578,-385.837156,-385.836211,-385.875683,9
70853,CC12CC3(O)C4C3N1C24,1.1574,73.67,-0.2208,0.0638,0.2845,0.147996,30.274,-401.888314,-401.880996,-401.880052,-401.919393,9
70854,CC12OC3(C)C4C1C2C34,0.9554,77.54,-0.2268,0.0863,0.3131,0.159092,30.89,-385.848377,-385.840868,-385.839924,-385.879703,9
70855,OC12CC3(O)C4C1C2C34,2.3975,69.85,-0.2127,0.0673,0.28,0.135978,30.046,-421.764488,-421.757386,-421.756442,-421.795281,9
70856,CC12CC3(C)C=CC1C23,0.4776,87.23,-0.2142,0.0215,0.2357,0.182854,33.23,-349.940084,-349.932048,-349.931104,-349.971789,9
70857,CC12CC3(C)C=CC1N23,1.5849,83.18,-0.2079,0.0073,0.2151,0.171171,32.445,-365.989066,-365.981095,-365.980151,-366.020795,9
70858,CC12CC3(C)N=CN1C23,2.0701,78.95,-0.2394,-0.0023,0.2371,0.159545,31.377,-382.045019,-382.037221,-382.036276,-382.076638,9
70859,CC12CC3(O)C(C=C1)C23,1.006,79.45,-0.2109,0.0176,0.2285,0.159219,32.123,-385.86257,-385.854822,-385.853878,-385.893998,9
70860,CC12CC3(O)C=CC1C23,1.1994,79.75,-0.2213,0.0164,0.2378,0.159013,32.212,-385.864285,-385.856406,-385.855462,-385.89594,9
70861,CC12OC3(C)C=CC1C23,1.336,80.31,-0.2182,0.0079,0.2261,0.158334,32.126,-385.864019,-385.856138,-385.855194,-385.895642,9
70862,OC12CC3(O)C=CC1C23,2.3722,72.05,-0.2177,0.0131,0.2307,0.135311,31.117,-421.786517,-421.778933,-421.777988,-421.817877,9
70863,CC12CC3(C)CC1(C)C23,0.2685,90.66,-0.2318,0.0946,0.3264,0.204508,36.76,-351.127694,-351.118436,-351.117492,-351.160652,9
70864,CC12CC3(C)CC1(C)N23,1.5261,86.75,-0.2314,0.0935,0.3249,0.192875,35.983,-367.184925,-367.175716,-367.174772,-367.217977,9
70865,CC12CC3(C)CC1(O)C23,1.413,83.09,-0.2251,0.0779,0.303,0.181141,35.469,-387.051148,-387.042296,-387.041351,-387.083649,9
70866,CC12CC3(C)OC1(C)C23,1.576,83.22,-0.2177,0.0896,0.3074,0.180256,35.482,-387.049791,-387.040746,-387.039802,-387.08261,9
70867,CC12CC3(O)C1C3(O)C2,2.4062,75.27,-0.219,0.0626,0.2816,0.157782,34.101,-422.974197,-422.965765,-422.964821,-423.006242,9
70868,CC12CC3(O)CC1(C)C23,1.1438,83.0,-0.2303,0.0802,0.3105,0.180782,35.705,-387.05232,-387.043241,-387.042297,-387.085203,9
70869,CC12CC3(O)CC1(O)C23,0.9328,75.55,-0.2285,0.0733,0.3018,0.157448,34.379,-422.975354,-422.966723,-422.965779,-423.007699,9
70870,CC12OC3(C)CC1(O)C23,0.5212,75.57,-0.2123,0.0702,0.2825,0.156733,34.256,-422.97168,-422.962974,-422.96203,-423.004154,9
70871,OC12CC3(O)CC1(O)C23,2.0769,67.74,-0.2233,0.0565,0.2798,0.13401,33.048,-458.897334,-458.889113,-458.888168,-458.929227,9
70872,CC12C3CC1(C)CC23O,0.9116,82.94,-0.2288,0.0801,0.3089,0.181382,35.323,-387.050959,-387.042015,-387.041071,-387.083674,9
70873,CC12C3CC1(O)CC23O,2.0188,75.72,-0.2308,0.0723,0.3031,0.157621,34.269,-422.975701,-422.96692,-422.965975,-423.008371,9
70874,CC12C3OC1(C)CC23O,0.645,75.26,-0.2131,0.0737,0.2868,0.157016,34.085,-422.967698,-422.958912,-422.957968,-423.000393,9
70875,CC12CC3(C)CC1C23C,0.4444,90.46,-0.2262,0.0862,0.3124,0.204829,36.574,-351.128867,-351.119571,-351.118627,-351.161921,9
70876,CC12CC3(C)CC1C23O,1.1414,83.09,-0.2269,0.0683,0.2952,0.181318,35.363,-387.048492,-387.039512,-387.038567,-387.081265,9
70877,CC12CC3(C)CN1C23C,1.7237,86.67,-0.2228,0.0822,0.305,0.192964,35.891,-367.172153,-367.16293,-367.161986,-367.205192,9
70878,CC12CC3(C)OC1C23C,1.8642,82.87,-0.2179,0.0847,0.3026,0.180453,35.357,-387.04653,-387.037373,-387.036429,-387.079599,9
70879,CC12CC3(C)OC1C23O,0.9192,75.62,-0.2203,0.065,0.2853,0.157059,34.033,-422.966523,-422.957746,-422.956802,-422.999229,9
70880,CC12CC3(O)C(N1)C23O,1.7801,71.82,-0.2061,0.065,0.2711,0.146433,33.411,-439.00763,-438.99914,-438.998196,-439.039951,9
70881,CC12CC3(O)C(O1)C23O,0.7204,68.03,-0.215,0.06,0.2749,0.133506,32.819,-458.885166,-458.876759,-458.875815,-458.917459,9
70882,CC12CC3(O)CC1C23C,0.8517,83.13,-0.225,0.0786,0.3036,0.181081,35.526,-387.054179,-387.045025,-387.044081,-387.087233,9
70883,CC12CC3(O)CC1C23O,1.571,75.71,-0.2255,0.0673,0.2928,0.157578,34.287,-422.972528,-422.963728,-422.962783,-423.005219,9
70884,CC12CC3(O)CN1C23C,1.8562,79.45,-0.2198,0.0706,0.2904,0.169143,34.867,-403.096859,-403.087739,-403.086794,-403.129997,9
70885,CC12CC3C(O)(C1)C23O,2.1639,75.59,-0.2243,0.0644,0.2887,0.15777,34.16,-422.96793,-422.959302,-422.958358,-423.00032,9
70886,CC12OC3(C)CC1C23C,1.68,83.05,-0.2182,0.0893,0.3075,0.18041,35.395,-387.050925,-387.041767,-387.040823,-387.083994,9
70887,CC12OC3(C)CC1C23O,2.2755,75.92,-0.2248,0.0656,0.2904,0.156947,34.119,-422.970476,-422.96168,-422.960736,-423.003199,9
70888,OC12CC3(O)CC1C23O,1.0841,68.12,-0.2224,0.058,0.2804,0.134357,32.873,-458.893198,-458.884927,-458.883983,-458.925244,9
70889,CC12CC3(C)CC1C2C3,0.0469,88.38,-0.2493,0.0838,0.3332,0.207976,33.755,-351.18652,-351.178488,-351.177544,-351.21816,9
70890,CC12CC3(C)CC1C2O3,1.3558,81.05,-0.2243,0.087,0.3113,0.183637,32.498,-387.1076,-387.099734,-387.098789,-387.139199,9
70891,CC12CC3(C)CC1N2C3,1.6426,84.62,-0.2286,0.0797,0.3082,0.196115,33.009,-367.228709,-367.220732,-367.219787,-367.260382,9
70892,CC12CC3(C)OC1C2O3,1.6518,73.48,-0.2327,0.088,0.3207,0.15949,31.022,-423.031449,-423.023794,-423.02285,-423.062996,9
70893,CC12CC3(O)C(O1)C3O2,1.8049,65.84,-0.2279,0.0659,0.2938,0.135842,29.84,-458.948965,-458.941687,-458.940742,-458.980109,9
70894,CC12CC3(O)CC1C2C3,1.3166,80.92,-0.2507,0.0736,0.3242,0.184465,32.588,-387.11026,-387.102513,-387.101569,-387.141655,9
70895,CC12CC3(O)CC1N2C3,1.202,77.2,-0.2259,0.0659,0.2918,0.172539,31.862,-403.1508,-403.143121,-403.142177,-403.182192,9
70896,CC12CC3C(C1)C3(O)C2,1.3569,80.68,-0.2369,0.08,0.317,0.184313,32.632,-387.107058,-387.099353,-387.098409,-387.138371,9
70897,CC12CC3C(O1)C3(O)C2,2.4373,73.39,-0.2257,0.0764,0.3021,0.160078,31.298,-423.02688,-423.019381,-423.018437,-423.058097,9
70898,CC12OC3(C)CC1C2C3,1.1512,81.16,-0.2249,0.0879,0.3128,0.183706,32.476,-387.111487,-387.103654,-387.10271,-387.143039,9
70899,CC12OC3(C)CC1C2O3,1.4359,73.65,-0.2322,0.0907,0.3229,0.159464,31.048,-423.035847,-423.028204,-423.02726,-423.067378,9
70900,OC12CC3(O)CC1C2C3,1.6415,73.35,-0.2413,0.0708,0.3121,0.160804,31.447,-423.030864,-423.02345,-423.022506,-423.061925,9
70901,CC12CC3(C)CCC1C23,0.1764,89.09,-0.242,0.0894,0.3313,0.207003,34.51,-351.156009,-351.147622,-351.146678,-351.188091,9
70902,CC12CC3(C)CCN1C23,1.3534,85.5,-0.2298,0.0861,0.3159,0.195131,33.704,-367.196523,-367.18824,-367.187296,-367.228568,9
70903,CC12CC3(C)COC1C23,1.6431,81.85,-0.2212,0.0901,0.3113,0.182902,33.005,-387.073341,-387.065177,-387.064232,-387.10531,9
70904,CC12CC3(C)OCC1C23,1.5909,82.01,-0.2329,0.0929,0.3258,0.182845,33.071,-387.079397,-387.071247,-387.070303,-387.111327,9
70905,CC12CC3(O)C(CC1)C23,1.2074,81.39,-0.2415,0.0822,0.3237,0.183378,33.393,-387.078945,-387.070843,-387.069898,-387.110767,9
70906,CC12CC3(O)C(CO1)C23,1.2515,74.45,-0.2371,0.0783,0.3154,0.159165,31.952,-423.001737,-422.993875,-422.992931,-423.033403,9
70907,CC12CC3(O)C(OC1)C23,0.7592,74.08,-0.2201,0.08,0.3001,0.159277,31.865,-422.995952,-422.988089,-422.987145,-423.027634,9
70908,CC12CC3(O)CCC1C23,1.1576,81.71,-0.2392,0.0773,0.3165,0.183305,33.443,-387.081075,-387.07291,-387.071966,-387.112994,9
70909,CC12CC3(O)CCN1C23,2.0119,78.13,-0.2317,0.0713,0.303,0.171428,32.623,-403.120515,-403.112467,-403.111523,-403.152378,9
70910,CC12CC3(O)COC1C23,2.4062,74.51,-0.2266,0.068,0.2946,0.159206,31.896,-422.997387,-422.98949,-422.988545,-423.029126,9
70911,CC12OC3(C)CCC1C23,1.4619,81.75,-0.2171,0.0898,0.3069,0.182566,33.318,-387.08155,-387.073298,-387.072354,-387.113615,9
70912,CC12OC3(C)COC1C23,2.1271,74.69,-0.2109,0.0838,0.2948,0.158397,31.765,-422.994082,-422.986089,-422.985145,-423.025978,9
70913,OC12CC3(O)CCC1C23,2.4783,74.07,-0.2447,0.0728,0.3175,0.159667,32.303,-423.003535,-422.995681,-422.994737,-423.035148,9
70914,OC12CC3(O)COC1C23,1.3599,66.82,-0.2268,0.0664,0.2932,0.135617,30.727,-458.919665,-458.912096,-458.911152,-458.951075,9
70915,CC12CC3(C1)C=CCC23,0.2611,88.45,-0.2317,0.0168,0.2485,0.184315,31.492,-349.8965,-349.889068,-349.888124,-349.927708,9
70916,CC12CC3(C1)N=COC23,1.9113,75.84,-0.2518,0.0063,0.2581,0.149137,28.762,-401.880507,-401.873522,-401.872578,-401.911439,9
70917,CC12CC3(O1)C=CCC23,1.6234,80.99,-0.2257,0.0008,0.2264,0.159488,30.637,-385.820172,-385.812785,-385.811841,-385.851385,9
70918,OC12CC3(C1)C=CCC23,1.2177,80.81,-0.2316,0.0136,0.2452,0.160831,30.288,-385.823813,-385.816683,-385.815738,-385.854745,9
70919,OC12CC3(C1)N=COC23,1.7036,68.35,-0.2515,0.0019,0.2533,0.125532,27.583,-437.805502,-437.798799,-437.797855,-437.836179,9
70920,CC12CC3(C1)CC=CC23,0.0862,88.63,-0.2364,0.0187,0.2551,0.184199,31.424,-349.899809,-349.892378,-349.891434,-349.931015,9
70921,CC12CC3(C1)OC=NC23,1.7117,75.75,-0.2519,0.0074,0.2593,0.149145,28.76,-401.878674,-401.871695,-401.87075,-401.909597,9
70922,CC12CC3(CC=CC13)O2,1.8341,81.12,-0.2273,0.0067,0.234,0.159269,30.691,-385.808213,-385.800814,-385.79987,-385.839428,9
70923,OC12CC3(C1)CC=CC23,1.3603,80.71,-0.2414,0.0166,0.258,0.160753,30.2,-385.826918,-385.819789,-385.818845,-385.857852,9
70924,OC12CC3(C1)OC=NC23,2.5375,68.17,-0.2547,0.0033,0.258,0.125475,27.611,-437.802093,-437.79538,-437.794436,-437.832788,9
70925,CC12CC3(C1)CCCC23,0.1484,90.05,-0.2584,0.0876,0.3459,0.208112,33.124,-351.11114,-351.103116,-351.102172,-351.143344,9
70926,CC12CC3(C1)CCOC23,1.3405,83.09,-0.2437,0.093,0.3367,0.184026,31.563,-387.03124,-387.023455,-387.02251,-387.063194,9
70927,CC12CC3(C1)COCC23,1.814,83.01,-0.2399,0.0921,0.332,0.184288,31.431,-387.026341,-387.018601,-387.017657,-387.058248,9
70928,CC12CC3(C1)OCCC23,1.6121,82.79,-0.2377,0.0883,0.326,0.184047,31.645,-387.028918,-387.021172,-387.020228,-387.060906,9
70929,CC12CC3(C1)OCOC23,1.1458,75.47,-0.2449,0.079,0.3239,0.159822,30.159,-422.948129,-422.940547,-422.939603,-422.980099,9
70930,CC12CC3(CCCC13)O2,1.9684,82.65,-0.2263,0.0792,0.3055,0.183208,32.383,-387.02199,-387.013993,-387.013049,-387.054259,9
70931,CC12CC3(CCOC13)O2,1.1588,75.82,-0.2348,0.0624,0.2972,0.159034,30.842,-422.937933,-422.930188,-422.929244,-422.969863,9
70932,CC12CC3(COCC13)O2,1.7221,75.74,-0.2398,0.0712,0.311,0.159247,30.743,-422.933886,-422.926166,-422.925222,-422.965816,9
70933,OC12CC3(C1)CCCC23,1.2585,82.27,-0.2517,0.0808,0.3324,0.184748,31.861,-387.038261,-387.030586,-387.029642,-387.070047,9
70934,OC12CC3(C1)CCOC23,2.5918,75.28,-0.2475,0.0779,0.3254,0.160553,30.323,-422.957236,-422.949761,-422.948816,-422.988906,9
70935,OC12CC3(C1)COCC23,2.1813,75.31,-0.2434,0.0748,0.3182,0.160868,30.183,-422.953157,-422.945744,-422.9448,-422.984722,9
70936,OC12CC3(C1)OCCC23,0.8943,75.04,-0.2357,0.0717,0.3074,0.160507,30.46,-422.953075,-422.945604,-422.94466,-422.984897,9
70937,OC12CC3(C1)OCOC23,1.5744,67.81,-0.2459,0.0634,0.3093,0.136193,28.991,-458.871561,-458.864246,-458.863301,-458.903347,9
70938,CC12CC3(C=O)C1CC23,3.1876,81.86,-0.2416,-0.0243,0.2173,0.158305,31.394,-385.832439,-385.824315,-385.823371,-385.865002,9
70939,CC12CC3(C=O)C1CN23,3.2621,78.03,-0.2419,-0.0375,0.2044,0.146276,30.855,-401.863252,-401.855157,-401.854213,-401.895878,9
70940,CC12CC3(C=O)C1OC23,2.6113,74.04,-0.2351,-0.0334,0.2016,0.133862,30.227,-421.744593,-421.736599,-421.735654,-421.777186,9
70941,CC12NC3(C=O)C1NC23,1.9741,74.15,-0.2324,-0.044,0.1884,0.135232,30.114,-417.901522,-417.893552,-417.892608,-417.934072,9
70942,CC12NC3(C=O)C1OC23,2.7642,70.59,-0.2407,-0.0401,0.2006,0.122135,29.622,-437.777066,-437.769184,-437.76824,-437.809571,9
70943,CC12OC3(C=O)C1CC23,4.4126,74.44,-0.2433,-0.0347,0.2086,0.133656,30.305,-421.746419,-421.738457,-421.737513,-421.778873,9
70944,CC12OC3(C=O)C1NC23,3.1037,70.84,-0.2406,-0.043,0.1976,0.122048,29.651,-437.777379,-437.769505,-437.768561,-437.809837,9
70945,CC12OC3(C=O)C1OC23,3.0185,67.03,-0.2464,-0.0455,0.2009,0.108921,29.172,-457.653598,-457.645769,-457.644825,-457.68607,9
70946,OC12CC3(C=O)C1CC23,2.5448,74.43,-0.248,-0.0269,0.2212,0.134914,30.114,-421.75912,-421.751319,-421.750375,-421.791385,9
70947,OC12CC3(C=O)C1NC23,1.5086,70.29,-0.2369,-0.0386,0.1983,0.123532,29.292,-437.793716,-437.786083,-437.785139,-437.825882,9
70948,OC12CC3(C=O)C1OC23,2.4605,66.7,-0.2395,-0.0358,0.2037,0.11029,29.008,-457.668205,-457.660499,-457.659555,-457.700541,9
70949,CC12CC3(C1)NC(=O)C23,3.5133,78.12,-0.2462,0.0028,0.249,0.147728,30.481,-401.856925,-401.849392,-401.848448,-401.888549,9
70950,CC12CC3(C1)OC(=N)C23,2.8774,79.17,-0.261,0.009,0.27,0.147176,30.602,-401.828353,-401.820793,-401.819849,-401.859982,9
70951,CC12CC3(C1)OC(=O)C23,4.5062,73.78,-0.2646,-0.0092,0.2553,0.135097,29.641,-421.73169,-421.724262,-421.723318,-421.763283,9
70952,CC12CC3(CC(=O)C13)C2,2.7758,82.0,-0.2395,-0.0217,0.2177,0.158385,31.429,-385.800441,-385.792637,-385.791692,-385.832386,9
70953,CC12CC3(CC(=O)C13)O2,4.2405,78.47,-0.2447,-0.0575,0.1872,0.135003,31.218,-421.892279,-421.883863,-421.882919,-421.925686,9
70954,OC12CC3(C1)NC(=O)C23,4.334,70.35,-0.2468,-0.0009,0.2459,0.124146,29.297,-437.782226,-437.77493,-437.773985,-437.813693,9
70955,OC12CC3(C1)OC(=N)C23,3.2825,71.61,-0.2629,0.0054,0.2684,0.123397,29.494,-437.752611,-437.745206,-437.744262,-437.784259,9
70956,OC12CC3(C1)OC(=O)C23,4.5207,66.24,-0.2702,-0.0133,0.2569,0.111322,28.512,-457.655691,-457.648394,-457.647449,-457.687403,9
70957,OC12CC3(CC(=O)C13)C2,3.5684,74.19,-0.2408,-0.0252,0.2156,0.134822,30.228,-421.727403,-421.719858,-421.718914,-421.759143,9
70958,CC12CC3(CC1C23)C#C,0.9106,87.37,-0.2414,0.0408,0.2822,0.15851,32.786,-348.679778,-348.671654,-348.67071,-348.711873,9
70959,CC12CC3(CC1C23)C#N,4.5044,81.36,-0.2656,0.02,0.2856,0.148397,30.6,-364.787418,-364.779671,-364.778727,-364.819332,9
70960,CC12CC3(CC1N23)C#C,1.7974,83.66,-0.2434,0.0204,0.2638,0.146954,31.872,-364.730748,-364.722724,-364.72178,-364.762818,9
70961,CC12CC3(CC1N23)C#N,4.9441,77.63,-0.2643,-0.0012,0.2631,0.136732,29.758,-380.835915,-380.828258,-380.827314,-380.867801,9
70962,CC12CC3(CN1C23)C#C,1.2241,83.67,-0.2337,0.0307,0.2644,0.146768,31.916,-364.71985,-364.711827,-364.710883,-364.75193,9
70963,CC12CC3(CN1C23)C#N,3.3531,77.82,-0.2573,0.0089,0.2663,0.13657,29.785,-380.826218,-380.818561,-380.817617,-380.85812,9
70964,CC12CC3(NC1C23)C#N,4.417,77.75,-0.2362,0.0057,0.2419,0.136763,29.987,-380.815403,-380.807759,-380.806815,-380.847252,9
70965,CC12CC3(OC1C23)C#C,2.0181,79.74,-0.2324,0.0166,0.249,0.13402,31.41,-384.590334,-384.582414,-384.58147,-384.622331,9
70966,CC12CC3(OC1C23)C#N,4.9723,73.83,-0.2539,-0.0062,0.2477,0.123677,29.38,-400.694171,-400.686594,-400.68565,-400.726005,9
70967,CC12NC3(CC1C23)C#N,4.4317,77.84,-0.2358,0.0078,0.2436,0.136783,29.971,-380.817768,-380.81014,-380.809196,-380.849609,9
70968,CC12OC3(CC1C23)C#C,1.7785,79.85,-0.2332,0.0191,0.2523,0.134016,31.431,-384.594767,-384.586858,-384.585914,-384.62676,9
70969,CC12OC3(CC1C23)C#N,4.8599,73.98,-0.2544,-0.0035,0.251,0.123689,29.382,-400.69878,-400.691218,-400.690274,-400.730607,9
70970,OC12CC3(CC1C23)C#C,1.4169,79.47,-0.2473,0.0389,0.2862,0.134907,31.608,-384.600636,-384.592851,-384.591907,-384.632392,9
70971,OC12CC3(CC1C23)C#N,4.7018,73.63,-0.2669,0.0179,0.2848,0.124777,29.41,-400.707761,-400.70036,-400.699415,-400.739328,9
70972,OC12CC3(NC1C23)C#N,4.0972,69.99,-0.2379,0.0015,0.2394,0.113156,28.772,-416.735618,-416.728334,-416.72739,-416.767102,9
70973,OC12CC3(OC1C23)C#C,0.9685,71.78,-0.2278,0.0123,0.2401,0.11043,30.209,-420.510452,-420.502887,-420.501943,-420.542083,9
70974,OC12CC3(OC1C23)C#N,4.556,66.06,-0.2489,-0.0109,0.238,0.100073,28.161,-436.613722,-436.606509,-436.605565,-436.645179,9
70975,CC12CC3(CC1C23)C=O,2.9361,80.84,-0.2469,-0.0277,0.2191,0.158578,31.516,-385.855515,-385.847369,-385.846425,-385.888235,9
70976,CC12CC3(CC1N23)C=O,2.9429,76.71,-0.2519,-0.0386,0.2133,0.146961,30.691,-401.90655,-401.898467,-401.897523,-401.939325,9
70977,CC12CC3(CN1C23)C=O,1.2805,76.95,-0.2405,-0.0376,0.2029,0.146781,30.706,-401.894046,-401.885983,-401.885039,-401.926815,9
70978,CC12CC3(OC1C23)C=O,2.7427,73.03,-0.2403,-0.0424,0.1979,0.133802,30.379,-421.767643,-421.759574,-421.75863,-421.800599,9
70979,CC12OC3(CC1C23)C=O,2.8631,73.22,-0.2414,-0.0423,0.1991,0.133778,30.405,-421.771945,-421.763876,-421.762931,-421.804903,9
70980,OC12CC3(CC1C23)C=O,3.2518,73.15,-0.2474,-0.0309,0.2165,0.13497,30.329,-421.776607,-421.768803,-421.767858,-421.808982,9
70981,OC12CC3(NC1C23)C=O,2.6394,69.22,-0.2263,-0.0378,0.1885,0.123275,29.733,-437.806141,-437.798377,-437.797433,-437.838648,9
70982,OC12CC3(OC1C23)C=O,2.742,65.39,-0.2352,-0.0449,0.1903,0.110239,29.153,-457.688009,-457.680322,-457.679378,-457.720464,9
70983,CC12CC3(CCC13)C=C2,0.2108,88.44,-0.2142,0.0134,0.2276,0.183182,32.204,-349.856096,-349.848591,-349.847647,-349.887215,9
70984,CC12CC3(COC13)C=C2,1.8288,80.69,-0.2227,0.0068,0.2295,0.15895,30.814,-385.763501,-385.756142,-385.755197,-385.794598,9
70985,CC12CC3(OCC13)C=C2,2.0395,80.32,-0.2266,0.0045,0.2311,0.159033,30.891,-385.762318,-385.755001,-385.754057,-385.793331,9
70986,CC12NC3(COC13)C=C2,1.5772,76.95,-0.2205,-0.0073,0.2132,0.147268,30.32,-401.79472,-401.787428,-401.786484,-401.825787,9
70987,CC12OC3(CCC13)C=C2,1.8538,80.62,-0.2246,-0.0047,0.2199,0.158419,31.347,-385.764929,-385.757491,-385.756547,-385.796045,9
70988,CC12OC3(CNC13)C=C2,1.6405,77.12,-0.2191,-0.0142,0.2049,0.146784,30.825,-401.792799,-401.785383,-401.784439,-401.82395,9
70989,CC12OC3(COC13)C=C2,0.6112,73.47,-0.2416,-0.016,0.2257,0.133968,30.051,-421.668531,-421.661194,-421.660249,-421.699681,9
70990,OC12CC3(CCC13)C=C2,1.1569,80.74,-0.2183,0.0079,0.2262,0.159503,31.094,-385.782394,-385.775137,-385.774193,-385.813299,9
70991,OC12CC3(COC13)C=C2,2.573,73.1,-0.2272,0.0006,0.2278,0.135146,29.759,-421.689502,-421.682304,-421.68136,-421.720555,9
70992,OC12CC3(OCC13)C=C2,2.1224,72.87,-0.2295,-0.0011,0.2284,0.135307,29.78,-421.687409,-421.680335,-421.679391,-421.718222,9
70993,CC12CC3(CC1)OCC23,2.0493,82.74,-0.2335,0.0604,0.2938,0.183825,31.849,-386.989383,-386.981846,-386.980902,-387.020649,9
70994,CC12CC3(CCC13)CC2,0.102,90.71,-0.227,0.0819,0.3089,0.208121,33.069,-351.083011,-351.075324,-351.07438,-351.114337,9
70995,CC12CC3(CCC13)CO2,1.4507,83.58,-0.2271,0.0701,0.2972,0.183684,31.795,-387.004298,-386.996778,-386.995833,-387.035554,9
70996,CC12CC3(CCC13)OC2,1.6332,83.59,-0.2196,0.0804,0.3,0.183473,31.901,-387.009152,-387.001604,-387.00066,-387.040396,9
70997,CC12CC3(CO1)OCC23,1.3886,75.83,-0.237,0.0443,0.2813,0.159438,30.523,-422.908693,-422.901341,-422.900397,-422.939871,9
70998,CC12CC3(COC13)CC2,1.8504,83.01,-0.24,0.0582,0.2982,0.183842,31.725,-386.991841,-386.984279,-386.983335,-387.023164,9
70999,CC12CC3(COC13)CO2,2.2282,76.0,-0.2326,0.045,0.2776,0.159442,30.381,-422.912272,-422.904905,-422.903961,-422.943493,9
71000,CC12CC3(COC13)OC2,2.5215,76.15,-0.2293,0.0527,0.282,0.159184,30.443,-422.912992,-422.905602,-422.904658,-422.944221,9
71001,CC12CCC3(CCC13)O2,1.6997,83.28,-0.2286,0.0646,0.2931,0.183134,32.362,-386.997281,-386.989593,-386.988649,-387.028676,9
71002,CC12CCC3(COC13)O2,0.6963,76.06,-0.2436,0.0315,0.2751,0.158738,31.063,-422.900427,-422.89285,-422.891906,-422.931832,9
71003,OC12CC3(CC1)OCC23,2.3984,75.39,-0.2317,0.059,0.2908,0.160214,30.653,-422.916174,-422.908917,-422.907972,-422.947205,9
71004,OC12CC3(CCC13)CC2,1.2602,83.12,-0.2319,0.077,0.309,0.184419,31.994,-387.010036,-387.00256,-387.001615,-387.041209,9
71005,OC12CC3(CCC13)OC2,0.9977,76.11,-0.2258,0.0605,0.2862,0.159855,30.734,-422.933622,-422.926352,-422.925408,-422.964616,9
71006,OC12CC3(COC13)CC2,2.5438,75.54,-0.2453,0.0571,0.3024,0.159941,30.732,-422.91891,-422.911409,-422.910464,-422.950434,9
71007,OC12CC3(COC13)OC2,2.5779,68.81,-0.2366,0.0483,0.2848,0.135514,29.284,-458.837165,-458.830037,-458.829093,-458.868164,9
71008,CC12CC3(C1)OCC3C2,1.9723,82.28,-0.2394,0.0813,0.3207,0.184352,31.41,-387.03425,-387.026825,-387.025881,-387.065437,9
71009,CC12CC3(C1)OCC3O2,1.143,75.34,-0.241,0.058,0.299,0.159851,30.214,-422.948632,-422.941403,-422.940459,-422.979689,9
71010,CC12CC3(CCC3C1)C2,0.1106,90.26,-0.2559,0.0889,0.3448,0.208141,32.982,-351.120699,-351.113017,-351.112073,-351.152036,9
71011,CC12CC3(CCC3C1)O2,1.4183,82.81,-0.2326,0.0866,0.3192,0.183672,31.878,-387.052654,-387.045086,-387.044142,-387.083974,9
71012,CC12CC3(CCC3O1)C2,1.4056,83.04,-0.2345,0.0808,0.3153,0.183899,31.702,-387.039308,-387.031843,-387.030899,-387.070501,9
71013,CC12CC3(COC3C1)C2,1.9088,82.71,-0.2436,0.0804,0.324,0.184219,31.358,-387.032775,-387.025317,-387.024373,-387.064024,9
71014,CC12CC3(COC3C1)O2,2.654,75.48,-0.2416,0.0767,0.3183,0.159589,30.254,-422.961476,-422.954133,-422.953189,-422.992701,9
71015,OC12CC3(C1)OCC3C2,2.4222,74.74,-0.2428,0.0663,0.3091,0.160871,30.189,-422.95897,-422.951871,-422.950927,-422.989852,9
71016,OC12CC3(CCC3C1)C2,1.317,82.59,-0.2503,0.0763,0.3266,0.1847,31.772,-387.04682,-387.039443,-387.038499,-387.077887,9
71017,OC12CC3(COC3C1)C2,1.9749,75.14,-0.2442,0.0691,0.3132,0.16077,30.128,-422.958564,-422.951427,-422.950483,-422.989518,9
71018,CC12CC34C=CC(C13)C24,0.3013,84.04,-0.2135,0.0067,0.2202,0.160029,29.347,-348.653147,-348.646284,-348.64534,-348.683754,9
71019,CC12CC34C=CC(C13)N24,1.5645,80.17,-0.2168,-0.0055,0.2113,0.148236,28.681,-364.694176,-364.68739,-364.686446,-364.724745,9
71020,CC12CC34N=CN(C13)C24,2.0121,75.27,-0.2351,-0.0225,0.2126,0.136592,27.639,-380.735241,-380.728597,-380.727653,-380.765751,9
71021,CC12OC34C=CC(C13)C24,1.8329,76.12,-0.2209,-0.005,0.2159,0.135331,28.452,-384.560386,-384.55364,-384.552696,-384.590936,9
71022,NC12CC34N=CN(C13)C24,2.0492,71.41,-0.2355,-0.0237,0.2118,0.125779,27.211,-396.779445,-396.772977,-396.772033,-396.809745,9
71023,OC12CC34C=CC(C13)C24,1.3303,76.16,-0.2146,0.0029,0.2175,0.136634,28.095,-384.578999,-384.572464,-384.57152,-384.609293,9
71024,OC12CC34N=CN(C13)C24,2.1372,67.63,-0.241,-0.0276,0.2134,0.113038,26.397,-416.658273,-416.651949,-416.651004,-416.68848,9
71025,CC12CC34CCC(C13)C24,0.04,87.01,-0.2614,0.1026,0.364,0.184472,30.456,-349.886742,-349.879546,-349.878602,-349.917739,9
71026,CC12CC34CCC(C13)N24,1.5082,83.29,-0.2234,0.0996,0.323,0.172616,29.867,-365.929189,-365.922049,-365.921105,-365.960163,9
71027,CC12CC34CCN(C13)C24,1.392,83.06,-0.2145,0.0874,0.3019,0.172729,29.748,-365.9154,-365.908307,-365.907363,-365.946328,9
71028,CC12CC34COC(C13)C24,1.799,79.32,-0.2361,0.0922,0.3283,0.160554,28.934,-385.801731,-385.794821,-385.793877,-385.832518,9
71029,CC12CC34OCC(C13)C24,1.6166,79.2,-0.2263,0.0919,0.3181,0.160192,29.121,-385.797254,-385.790317,-385.789373,-385.828043,9
71030,CC12NC34CCN(C13)C24,1.195,79.26,-0.2127,0.0644,0.2772,0.161109,29.188,-381.94463,-381.937643,-381.936699,-381.975483,9
71031,CC12OC34CCC(C13)C24,1.9199,78.97,-0.2242,0.0826,0.3068,0.159904,29.535,-385.795815,-385.788745,-385.787801,-385.826746,9
71032,CC12OC34CCN(C13)C24,0.7183,75.24,-0.2248,0.059,0.2838,0.147914,28.886,-401.819788,-401.812813,-401.811869,-401.850652,9
71033,CC12OC34COC(C13)C24,1.4298,71.52,-0.2324,0.0672,0.2996,0.135786,28.113,-421.707193,-421.700381,-421.699437,-421.737935,9
71034,OC12CC34CCC(C13)C24,1.3577,79.17,-0.2483,0.0822,0.3306,0.16108,29.197,-385.813072,-385.806194,-385.805249,-385.843776,9
71035,OC12CC34CCN(C13)C24,1.1916,75.0,-0.2224,0.0828,0.3052,0.1494,28.397,-401.841644,-401.834945,-401.834001,-401.872181,9
71036,OC12CC34COC(C13)C24,2.2963,71.57,-0.24,0.075,0.315,0.137167,27.652,-421.727606,-421.721029,-421.720084,-421.758081,9
71037,OC12CC34OCC(C13)C24,1.392,71.46,-0.2272,0.0693,0.2965,0.136707,27.908,-421.720873,-421.714248,-421.713304,-421.751369,9
71038,CC12CC3=CC(=O)C1C23,4.3008,81.96,-0.2301,-0.0699,0.1602,0.135683,29.313,-384.621774,-384.61444,-384.613496,-384.653231,9
71039,CC12CC3=CC(=O)N1C23,4.6403,77.87,-0.2348,-0.0852,0.1496,0.123176,28.951,-400.655858,-400.648509,-400.647565,-400.687374,9
71040,CC12NC3=CC(=O)C1C23,4.7072,78.38,-0.2362,-0.081,0.1552,0.123621,28.945,-400.642888,-400.635588,-400.634644,-400.674339,9
71041,OC12CC3=CC(=O)C1C23,3.5637,74.72,-0.2334,-0.0735,0.1599,0.1122,28.021,-420.546549,-420.539623,-420.538679,-420.577569,9
71042,CC12CC3=CC4C(C13)N24,0.8184,81.28,-0.2085,-0.0327,0.1758,0.14868,28.349,-364.699032,-364.692402,-364.691458,-364.729358,9
71043,CC12CC3=CC4C(C14)C23,1.5021,84.34,-0.1925,-0.0171,0.1754,0.160578,28.981,-348.65799,-348.651318,-348.650374,-348.68833,9
71044,CC12CC3=CC4C1N4C23,2.1693,80.39,-0.2055,-0.0311,0.1744,0.14897,28.01,-364.700816,-364.694245,-364.6933,-364.731144,9
71045,CC12NC3=NC4C(C14)C23,3.9191,75.92,-0.2099,-0.0447,0.1652,0.136804,27.693,-380.743191,-380.73671,-380.735766,-380.773433,9
71046,CC12OC3=NC4C(C14)C23,3.9768,71.4,-0.2067,-0.0511,0.1556,0.123716,27.434,-400.623187,-400.61666,-400.615716,-400.653494,9
71047,OC12CC3=CC4C(C14)C23,0.3776,76.72,-0.1986,-0.0279,0.1708,0.136916,27.789,-384.580581,-384.574212,-384.573268,-384.61065,9
71048,OC12CC3=CC4C1N4C23,2.0115,72.92,-0.2115,-0.0415,0.17,0.125236,26.854,-400.622798,-400.616511,-400.615566,-400.652873,9
71049,CC12CC3=CCC1(C)C23,1.2146,90.13,-0.2018,-0.0251,0.1767,0.181807,33.676,-349.86258,-349.854246,-349.853302,-349.894668,9
71050,CC12CC3=CCC1(O)C23,0.7043,83.05,-0.2083,-0.0276,0.1806,0.158166,32.47,-385.78984,-385.78184,-385.780896,-385.82153,9
71051,CC12CC3=NCC1(C)N23,2.7311,81.1,-0.2312,-0.0367,0.1945,0.158658,31.867,-381.981855,-381.973733,-381.972788,-382.014021,9
71052,CC12CC=C3CC1(O)C23,1.7474,82.76,-0.2066,-0.0297,0.1768,0.158221,32.467,-385.790081,-385.782133,-385.781189,-385.821674,9
71053,CC12CN=C3NC1(C)C23,3.9761,81.8,-0.2181,-0.0448,0.1733,0.157969,32.548,-381.941346,-381.933141,-381.932197,-381.973357,9
71054,CC12CN=C3OC1(C)C23,4.1062,77.54,-0.2115,-0.0464,0.1651,0.144815,32.3,-401.822943,-401.814655,-401.813711,-401.855093,9
71055,CC12NC3=NCC1(N)C23,3.6459,78.64,-0.22,-0.0436,0.1764,0.14719,32.065,-397.988767,-397.980808,-397.979864,-398.020414,9
71056,CC12NC3=NCC1(O)C23,4.015,74.79,-0.2235,-0.0493,0.1742,0.134307,31.307,-417.866505,-417.858633,-417.857689,-417.898151,9
71057,CC12OC3=NCC1(O)C23,4.0212,70.49,-0.2182,-0.0521,0.1661,0.121194,31.022,-437.747177,-437.739231,-437.738286,-437.778966,9
71058,OC12CC3=CCC1(O)C23,2.0617,74.85,-0.217,-0.0352,0.1818,0.134915,30.885,-421.716432,-421.708981,-421.708037,-421.747515,9
71059,CC12C3CC=C1CC23O,1.5376,82.81,-0.2061,-0.0317,0.1744,0.158536,32.329,-385.791319,-385.78325,-385.782306,-385.823206,9
71060,CC12CC3=CCC1C23C,1.0114,90.25,-0.2023,-0.0265,0.1758,0.181877,33.652,-349.867072,-349.858624,-349.857679,-349.89933,9
71061,CC12CC3=CCC1C23O,1.368,83.03,-0.2078,-0.036,0.1718,0.158382,32.434,-385.786966,-385.778841,-385.777897,-385.818903,9
71062,CC12CC3=CCN1C23C,0.7779,86.3,-0.2034,-0.04,0.1634,0.169754,33.155,-365.902078,-365.893681,-365.892736,-365.934305,9
71063,CC12NC3=NCC1C23O,3.4271,74.67,-0.2141,-0.0527,0.1614,0.134569,31.344,-417.862868,-417.854838,-417.853893,-417.894795,9
71064,CC12OC3=NCC1C23C,4.0594,77.54,-0.2101,-0.0479,0.1622,0.145178,32.128,-401.825338,-401.816991,-401.816047,-401.857654,9
71065,CC12OC3=NCC1C23N,3.3293,74.03,-0.2033,-0.0498,0.1535,0.134396,31.749,-417.868418,-417.860265,-417.859321,-417.900458,9
71066,CC12OC3=NCC1C23O,3.7743,70.62,-0.2131,-0.0538,0.1593,0.121405,31.128,-437.743394,-437.735293,-437.734349,-437.775422,9
71067,OC12CC3=CCC1C23O,2.135,75.58,-0.2109,-0.0406,0.1703,0.134902,31.173,-421.708973,-421.701218,-421.700274,-421.740517,9
71068,CC12CC3=CCCC1C23,0.8414,89.33,-0.2179,0.0016,0.2195,0.184217,31.81,-349.901303,-349.89368,-349.892735,-349.932701,9
71069,CC12CC3=CCOC1C23,1.0358,82.05,-0.2244,-0.0145,0.2099,0.160018,30.384,-385.814436,-385.807027,-385.806083,-385.845713,9
71070,CC12OC3=NCCC1C23,3.744,76.58,-0.2266,-0.022,0.2046,0.148118,29.642,-401.875047,-401.867755,-401.866811,-401.906251,9
71071,OC12CC3=CCCC1C23,1.7195,81.63,-0.2204,-0.003,0.2173,0.160686,30.611,-385.825952,-385.818672,-385.817728,-385.856996,9
71072,OC12CC3=CCOC1C23,0.5945,74.31,-0.2232,-0.0196,0.2037,0.136454,29.188,-421.73871,-421.731648,-421.730704,-421.769627,9
71073,CC12C3C(=O)C1CC23O,2.829,73.36,-0.235,0.0076,0.2425,0.134943,31.213,-421.798755,-421.790716,-421.789772,-421.830995,9
71074,CC12C3C(=O)N1CC23O,3.8501,69.84,-0.2383,0.0011,0.2394,0.123289,30.296,-437.83849,-437.830608,-437.829664,-437.87062,9
71075,CC12CC3C(=O)C1C23C,3.8999,80.52,-0.2305,0.0126,0.2431,0.15841,32.508,-385.876203,-385.867783,-385.866838,-385.90882,9
71076,CC12CC3C(=O)C1C23O,2.6042,73.14,-0.2351,0.0058,0.2409,0.13473,31.364,-421.793808,-421.78572,-421.784776,-421.826073,9
71077,CC12CC3C(=O)N1C23C,4.5057,76.51,-0.2417,0.0077,0.2494,0.146612,31.75,-401.926868,-401.918573,-401.917629,-401.959367,9
71078,CC12CN3C(=O)C1C23C,4.7002,76.67,-0.238,0.0048,0.2428,0.146723,31.634,-401.91541,-401.90711,-401.906166,-401.947984,9
71079,CC12NC3C(=O)C1C23C,4.7731,76.83,-0.2184,0.0094,0.2278,0.146911,31.883,-401.905763,-401.897453,-401.896509,-401.938313,9
71080,CC12NC3C(=O)C1C23O,3.5407,69.64,-0.2229,0.0034,0.2263,0.123218,30.736,-437.824387,-437.816404,-437.81546,-437.856589,9
71081,CC12OC3C(=O)C1C23C,4.1709,73.02,-0.2241,0.0001,0.2242,0.133969,31.265,-421.787668,-421.779423,-421.778479,-421.820226,9
71082,OC12CC3C(=O)C1C23O,1.5069,66.1,-0.2398,0.0009,0.2407,0.11111,30.15,-457.713948,-457.706227,-457.705283,-457.745819,9
71083,CC12CC3C(C1)C(=O)C23,3.2465,79.05,-0.2316,-0.0033,0.2283,0.160819,29.741,-385.883297,-385.876068,-385.875124,-385.914594,9
71084,CC12CC3C(O1)C(=O)C23,3.3239,72.05,-0.2259,-0.0171,0.2088,0.136261,28.592,-421.800427,-421.793363,-421.792419,-421.831642,9
71085,CC12CC3C(O1)C2C3=O,1.8965,71.38,-0.2347,-0.0163,0.2184,0.136358,28.553,-421.805196,-421.79814,-421.797196,-421.836405,9
71086,CC12CN3C(C1)C(=O)C23,3.6098,75.32,-0.2428,-0.021,0.2218,0.148918,29.007,-401.911412,-401.904276,-401.903332,-401.942662,9
71087,OC12CC3C(C1)C(=O)C23,3.8288,71.7,-0.2343,-0.0054,0.2289,0.13698,28.7,-421.80787,-421.800785,-421.799841,-421.839164,9
71088,OC12CN3C(C1)C(=O)C23,2.905,68.37,-0.2475,-0.0247,0.2228,0.125406,27.73,-437.83757,-437.830787,-437.829842,-437.868485,9
71089,CC12CC3C(C1)C23C#C,0.7801,88.28,-0.2215,0.0375,0.259,0.158665,32.735,-348.684551,-348.676391,-348.675447,-348.716779,9
71090,CC12CC3C(C1)C23C#N,4.4268,82.06,-0.2579,0.0163,0.2742,0.148651,30.44,-364.792104,-364.784355,-364.783411,-364.824144,9
71091,CC12CC3C(N1)C23C#N,4.8188,78.41,-0.248,0.0117,0.2597,0.137131,29.72,-380.829867,-380.822251,-380.821307,-380.861828,9
71092,CC12CC3C(O1)C23C#C,1.1834,80.53,-0.2273,0.0269,0.2542,0.134247,31.417,-384.600434,-384.592474,-384.59153,-384.632588,9
71093,CC12CC3C(O1)C23C#N,3.5414,74.57,-0.2567,0.0044,0.2611,0.12412,29.189,-400.706477,-400.698916,-400.697972,-400.738435,9
71094,CC12CC3N(C1)C23C#C,2.083,84.18,-0.2311,0.0235,0.2546,0.146964,31.789,-364.720525,-364.712514,-364.71157,-364.752658,9
71095,CC12CC3N(C1)C23C#N,4.8289,78.09,-0.2601,0.0012,0.2613,0.136779,29.632,-380.825515,-380.817879,-380.816935,-380.857474,9
71096,NC12CC3N(C1)C23C#N,4.2325,75.66,-0.2546,0.0015,0.2561,0.126169,29.139,-396.874468,-396.8671,-396.866156,-396.906124,9
71097,OC12CC3C(C1)C23C#C,1.9886,81.11,-0.2216,0.0384,0.26,0.134751,31.706,-384.607764,-384.599684,-384.59874,-384.640199,9
71098,OC12CC3C(C1)C23C#N,5.6667,74.95,-0.2559,0.0168,0.2727,0.124675,29.435,-400.714759,-400.707067,-400.706123,-400.747064,9
71099,OC12CC3N(C1)C23C#C,2.5393,77.43,-0.2353,0.0207,0.256,0.123519,30.48,-400.646263,-400.638623,-400.637678,-400.678048,9
71100,OC12CC3N(C1)C23C#N,4.9592,71.46,-0.2637,-0.0016,0.2621,0.113381,28.256,-416.750964,-416.743728,-416.742784,-416.78255,9
71101,CC12CC3C(C1)C23C=O,3.2233,81.69,-0.2404,-0.0204,0.22,0.158825,31.392,-385.861808,-385.853636,-385.852692,-385.894484,9
71102,CC12CC3C(O1)C23C=O,2.5678,74.2,-0.2381,-0.0287,0.2094,0.134266,30.18,-421.777167,-421.76916,-421.768216,-421.8098,9
71103,CC12CC3N(C1)C23C=O,4.3772,77.74,-0.2442,-0.0351,0.2092,0.146895,30.592,-401.894603,-401.886516,-401.885572,-401.927336,9
71104,OC12CC3C(C1)C23C=O,3.3138,74.46,-0.248,-0.0316,0.2164,0.135708,29.823,-421.790969,-421.783295,-421.78235,-421.82325,9
71105,OC12CC3N(C1)C23C=O,1.8532,70.29,-0.2458,-0.044,0.2017,0.123516,29.281,-437.825148,-437.817332,-437.816388,-437.858089,9
71106,CC12CC3C(C1)C3C2=O,3.1109,77.54,-0.2299,-0.0039,0.226,0.161448,29.761,-385.92916,-385.921879,-385.920935,-385.960473,9
71107,CC12CC3C(N1)C3C2=O,3.6965,74.05,-0.2199,-0.0081,0.2118,0.149916,29.129,-401.964924,-401.957776,-401.956831,-401.996137,9
71108,CC12CC3C(N3C1)C2=O,2.4637,73.89,-0.2375,-0.0203,0.2172,0.149705,28.875,-401.96461,-401.957431,-401.956487,-401.995894,9
71109,CC12CC3C(O1)C3C2=O,2.8478,70.32,-0.224,-0.0168,0.2072,0.136936,28.515,-421.843995,-421.836898,-421.835953,-421.875254,9
71110,CC12OC3C(O1)C3C2=O,2.4314,62.84,-0.2301,-0.0282,0.202,0.112521,27.148,-457.761882,-457.755013,-457.754069,-457.793022,9
71111,OC12CC3C(C1)C3C2=O,3.018,70.33,-0.2466,-0.0167,0.2299,0.138368,28.086,-421.854828,-421.848116,-421.847172,-421.885506,9
71112,OC12CC3C(N3C1)C2=O,1.7644,66.79,-0.2468,-0.0336,0.2132,0.126473,27.303,-437.888223,-437.881579,-437.880635,-437.918892,9
71113,CC12CC3C(C1)C3C=C2,0.4438,85.43,-0.2203,0.0274,0.2477,0.185929,30.693,-349.98158,-349.97456,-349.973616,-350.012198,9
71114,CC12CC3C(C=C1)N3C2,1.3981,81.94,-0.2238,0.014,0.2378,0.174196,29.84,-366.020806,-366.013881,-366.012937,-366.051399,9
71115,CC12CC3C(O1)C3C=C2,1.2071,78.22,-0.2234,0.0179,0.2413,0.161502,29.435,-385.902272,-385.895455,-385.894511,-385.932779,9
71116,CC12OC3C(O1)C3C=C2,1.0595,70.95,-0.2299,0.0098,0.2397,0.137036,28.11,-421.825404,-421.818781,-421.817837,-421.855834,9
71117,OC12CC3C(C1)C3C=C2,1.3207,78.02,-0.2255,0.0205,0.246,0.162231,29.598,-385.906709,-385.89995,-385.899006,-385.937109,9
71118,OC12CC3C(C=C1)N3C2,1.2636,74.63,-0.228,0.0065,0.2346,0.150468,28.753,-401.944796,-401.938137,-401.937193,-401.975153,9
71119,CC12CC3C(C1)C3CC2,0.0473,87.16,-0.2539,0.0769,0.3308,0.209783,32.144,-351.185446,-351.177862,-351.176918,-351.216874,9
71120,CC12CC3C(C1)C3CO2,1.3807,80.65,-0.2281,0.0815,0.3096,0.185343,30.862,-387.108109,-387.10073,-387.099786,-387.139367,9
71121,CC12CC3C(C1)C3OC2,1.4796,80.08,-0.2172,0.0775,0.2947,0.185489,30.711,-387.10084,-387.093467,-387.092523,-387.132154,9
71122,CC12CC3C(CC1)C3O2,1.26,79.96,-0.2188,0.0798,0.2986,0.185555,30.821,-387.10775,-387.100396,-387.099452,-387.139001,9
71123,CC12CC3C(CC1)N3C2,1.6699,83.5,-0.2175,0.0731,0.2906,0.198148,31.269,-367.22382,-367.216372,-367.215428,-367.255122,9
71124,CC12CC3C(CO1)C3O2,1.8985,73.14,-0.2291,0.0839,0.3129,0.16121,29.368,-423.035023,-423.027902,-423.026958,-423.066147,9
71125,CC12CC3C(CO1)N3C2,0.8263,77.0,-0.22,0.0813,0.3014,0.173613,29.986,-403.145893,-403.138657,-403.137713,-403.177003,9
71126,CC12CC3C(O1)C3OC2,1.3255,72.96,-0.2178,0.0795,0.2973,0.161216,29.384,-423.020164,-423.013047,-423.012103,-423.051228,9
71127,CC12CCC3C(O1)C3O2,1.1846,72.72,-0.221,0.0835,0.3046,0.161156,29.484,-423.031654,-423.024464,-423.02352,-423.062919,9
71128,CC12CNC3C(O1)C3O2,1.088,69.22,-0.2,0.0733,0.2733,0.149678,28.952,-439.064314,-439.057217,-439.056273,-439.095474,9
71129,CC12COC3C(O1)C3O2,0.4504,65.89,-0.2247,0.07,0.2946,0.136763,28.031,-458.940513,-458.933564,-458.93262,-458.97157,9
71130,OC12CC3C(C1)C3CC2,1.3991,79.9,-0.2532,0.0738,0.3271,0.186244,30.983,-387.11224,-387.10495,-387.104006,-387.143376,9
71131,OC12CC3C(C1)C3OC2,1.2073,72.92,-0.2235,0.0681,0.2916,0.161929,29.531,-423.025737,-423.018671,-423.017727,-423.056749,9
71132,OC12CC3C(C1)N3CC2,1.2779,76.67,-0.2253,0.0705,0.2957,0.174325,30.168,-403.148328,-403.141166,-403.140222,-403.179354,9
71133,OC12CC3C(CC1)N3C2,1.8927,76.23,-0.218,0.0672,0.2852,0.174467,30.18,-403.149489,-403.142294,-403.141349,-403.180564,9
71134,CC12CC(=O)C3C(O1)C23,3.5877,71.62,-0.2355,-0.0119,0.2236,0.135711,29.201,-421.82106,-421.813819,-421.812875,-421.85243,9
71135,CC12CC3C(C13)C(=N)O2,3.4818,76.87,-0.2465,0.0287,0.2752,0.149119,29.462,-401.947988,-401.940802,-401.939858,-401.979202,9
71136,CC12CC3C(C13)C(=O)C2,3.4305,78.86,-0.23,-0.0073,0.2227,0.160209,30.439,-385.90109,-385.893644,-385.8927,-385.932604,9
71137,CC12CC3C(C13)C(=O)N2,4.137,75.27,-0.2327,0.0253,0.258,0.149503,29.664,-401.968059,-401.960849,-401.959905,-401.999244,9
71138,CC12CC3C(C13)C(=O)O2,4.706,71.44,-0.2562,0.0118,0.2681,0.136996,28.476,-421.849993,-421.842963,-421.842018,-421.881122,9
71139,CC12CC3C(N13)C(=O)C2,2.7931,75.46,-0.2438,-0.0213,0.2225,0.148417,29.651,-401.946029,-401.938674,-401.93773,-401.977495,9
71140,CC12CC3C1N3C(=N)O2,4.4284,72.94,-0.2578,0.0263,0.2841,0.137102,28.543,-417.98542,-417.978367,-417.977423,-418.016577,9
71141,CC12CC3C1N3C(=O)C2,4.3009,74.8,-0.246,-0.0079,0.2381,0.148507,29.436,-401.944839,-401.937575,-401.936631,-401.976203,9
71142,CC12CC3C1N3C(=O)N2,5.1181,71.34,-0.2447,0.0217,0.2665,0.137558,28.713,-418.008142,-418.001065,-418.000121,-418.039273,9
71143,CC12CC3C1N3C(=O)O2,5.2975,67.63,-0.2742,0.0095,0.2837,0.124955,27.587,-437.888946,-437.882035,-437.881091,-437.920028,9
71144,CC12CN3C(C13)C(=N)O2,3.386,73.45,-0.2463,0.0096,0.2558,0.13725,28.675,-417.980738,-417.973638,-417.972693,-418.011925,9
71145,CC12CN3C(C13)C(=O)C2,3.4877,75.48,-0.2392,-0.025,0.2142,0.148404,29.618,-401.934227,-401.92688,-401.925935,-401.965693,9
71146,CC12CN3C(C13)C(=O)N2,4.1742,71.89,-0.2419,0.0058,0.2476,0.137608,28.875,-418.000767,-417.993636,-417.992692,-418.031937,9
71147,CC12CN3C(C13)C(=O)O2,4.058,68.06,-0.2621,-0.0081,0.254,0.12509,27.704,-437.881511,-437.874564,-437.87362,-437.912614,9
71148,OC12CC3C(C13)C(=O)C2,2.6112,71.54,-0.2335,-0.0131,0.2205,0.136487,29.345,-421.825185,-421.817989,-421.817045,-421.856486,9
71149,OC12CC3C1N3C(=O)C2,3.7529,67.51,-0.2505,-0.014,0.2364,0.124673,28.396,-437.868066,-437.861021,-437.860077,-437.899266,9
71150,OC12CN3C(C13)C(=O)C2,2.8128,68.38,-0.2456,-0.0312,0.2145,0.124558,28.58,-437.857733,-437.850593,-437.849648,-437.88905,9
71151,CC12CC3C(C13)C21CC1,0.3691,86.06,-0.2357,0.0898,0.3254,0.182835,32.494,-349.893151,-349.885328,-349.884383,-349.924787,9
71152,CC12CC3C(C13)C21CO1,1.6725,78.57,-0.2446,0.0923,0.3369,0.159008,30.792,-385.818822,-385.811228,-385.810283,-385.850389,9
71153,CC12CC3C(N13)C21CC1,1.6011,82.28,-0.2294,0.0815,0.3109,0.171433,31.519,-365.945181,-365.937449,-365.936505,-365.976826,9
71154,CC12CC3C(N13)C21CN1,2.5662,78.53,-0.2341,0.0681,0.3022,0.160198,30.603,-381.985492,-381.977908,-381.976963,-382.017061,9
71155,CC12CC3C(N13)C21CO1,2.838,75.02,-0.242,0.0789,0.3209,0.14744,29.885,-401.8688,-401.861293,-401.860349,-401.900362,9
71156,CC12CC3C1N3C21CC1,1.8105,82.32,-0.2329,0.0844,0.3173,0.171064,31.642,-365.934668,-365.926963,-365.926019,-365.96623,9
71157,CC12CN3C(C13)C21CC1,1.8827,82.2,-0.2283,0.0783,0.3066,0.171248,31.542,-365.931129,-365.923422,-365.922477,-365.962729,9
71158,CC12CN3C(C13)C21CN1,2.4893,78.35,-0.2337,0.0626,0.2963,0.160016,30.624,-381.971278,-381.96371,-381.962766,-382.002817,9
71159,CC12CN3C(C13)C21CO1,1.4166,74.72,-0.2336,0.0756,0.3092,0.147298,29.892,-401.854707,-401.847214,-401.846269,-401.886256,9
71160,CC12OC3C(C13)C21CC1,1.6159,78.57,-0.2249,0.0843,0.3092,0.15844,31.194,-385.808866,-385.801219,-385.800275,-385.840462,9
71161,CC12OC3C(C13)C21CN1,1.1213,74.71,-0.2243,0.0679,0.2922,0.147256,30.257,-401.848856,-401.841362,-401.840418,-401.880366,9
71162,CC12OC3C(C13)C21CO1,0.8436,71.1,-0.2287,0.0784,0.3071,0.134525,29.525,-421.732693,-421.725278,-421.724334,-421.764202,9
71163,OC12CC3C(C13)C21CC1,1.3735,78.9,-0.2403,0.0691,0.3094,0.159585,31.058,-385.820521,-385.81311,-385.812166,-385.851766,9
71164,OC12CC3C(C13)C21CN1,0.6823,75.04,-0.2378,0.0493,0.2871,0.148343,30.2,-401.860741,-401.853417,-401.852472,-401.891974,9
71165,OC12CC3C(C13)C21CO1,1.541,71.34,-0.2536,0.079,0.3326,0.13595,29.098,-421.747316,-421.74027,-421.739325,-421.778336,9
71166,OC12CC3C1N3C21CC1,0.9268,75.23,-0.2362,0.0629,0.2991,0.147743,30.216,-401.861302,-401.854,-401.853056,-401.892495,9
71167,OC12CN3C(C13)C21CC1,2.3682,75.28,-0.2312,0.0582,0.2894,0.147902,30.137,-401.857909,-401.850596,-401.849652,-401.889142,9
71168,OC12CN3C(C13)C21CN1,1.7936,71.55,-0.2363,0.0375,0.2738,0.136586,29.302,-417.896967,-417.889734,-417.88879,-417.928193,9
71169,OC12CN3C(C13)C21CO1,1.226,67.77,-0.241,0.0663,0.3073,0.124266,28.152,-437.782812,-437.77588,-437.774935,-437.813798,9
71170,CC12CC3C(C13)C2C#C,0.857,84.72,-0.244,0.0458,0.2899,0.158685,32.388,-348.676657,-348.668629,-348.667685,-348.708738,9
71171,CC12CC3C(C13)C2C#N,4.3159,79.18,-0.2676,0.0254,0.2931,0.148472,30.268,-364.7855,-364.777839,-364.776895,-364.817411,9
71172,CC12CC3C(C1C#C)N23,1.2206,80.69,-0.2479,0.0372,0.2851,0.147219,31.415,-364.72827,-364.720336,-364.719391,-364.760365,9
71173,CC12CC3C(C1C#N)N23,2.4479,75.4,-0.2652,0.0157,0.281,0.136929,29.34,-380.835686,-380.828112,-380.827168,-380.867609,9
71174,CC12CC3C1N3C2C#C,2.0523,80.99,-0.2353,0.029,0.2642,0.146922,31.492,-364.714067,-364.706154,-364.70521,-364.746085,9
71175,CC12CC3C1N3C2C#N,4.6059,75.5,-0.2577,0.0075,0.2652,0.136601,29.447,-380.820755,-380.813193,-380.812249,-380.852607,9
71176,CC12CN3C(C13)C2C#C,1.8586,80.85,-0.2381,0.0372,0.2754,0.147015,31.45,-364.71401,-364.706103,-364.705159,-364.74605,9
71177,CC12CN3C(C13)C2C#N,4.2353,75.42,-0.256,0.016,0.272,0.136733,29.368,-380.82147,-380.813923,-380.812978,-380.85334,9
71178,CC12NC3C(C13)C2C#N,5.5688,75.85,-0.2309,0.0257,0.2566,0.136907,29.628,-380.816913,-380.809368,-380.808424,-380.848746,9
71179,CC12OC3C(C13)C2C#C,1.8668,77.43,-0.2326,0.0398,0.2724,0.134142,31.107,-384.592609,-384.584744,-384.5838,-384.624668,9
71180,CC12OC3C(C13)C2C#N,5.1553,72.0,-0.253,0.0183,0.2713,0.123919,28.985,-400.70069,-400.693208,-400.692263,-400.732539,9
71181,NC12CC3C1N3C2C#N,4.4197,72.01,-0.2455,0.0042,0.2496,0.125514,29.164,-396.865013,-396.857488,-396.856543,-396.896916,9
71182,NC12CN3C(C13)C2C#N,3.5858,71.87,-0.2443,0.0126,0.2569,0.125733,29.041,-396.866376,-396.858921,-396.857977,-396.898177,9
71183,OC12CC3C(C13)C2C#C,0.6505,77.32,-0.2386,0.0401,0.2787,0.134936,31.299,-384.601945,-384.594133,-384.593189,-384.633886,9
71184,OC12CC3C(C13)C2C#N,3.2373,71.96,-0.2618,0.0211,0.2829,0.124682,29.184,-400.710488,-400.703039,-400.702094,-400.742262,9
71185,OC12CC3C1N3C2C#C,2.1485,73.77,-0.2305,0.0236,0.2542,0.123079,30.441,-400.638607,-400.630855,-400.629911,-400.670583,9
71186,OC12CC3C1N3C2C#N,3.7674,68.41,-0.2539,0.003,0.2568,0.112749,28.376,-416.744996,-416.737597,-416.736652,-416.776812,9
71187,OC12CN3C(C13)C2C#C,1.6756,73.64,-0.2324,0.0299,0.2622,0.123213,30.364,-400.638436,-400.630732,-400.629788,-400.670366,9
71188,OC12CN3C(C13)C2C#N,2.8869,68.4,-0.2515,0.0102,0.2617,0.112924,28.269,-416.745449,-416.738126,-416.737182,-416.777162,9
71189,CC12CC3C(C13)C2C=O,2.5883,78.67,-0.2374,-0.0204,0.2169,0.158455,31.254,-385.851895,-385.843859,-385.842915,-385.884445,9
71190,CC12CC3C(C13)N2C=O,4.2012,76.92,-0.2304,0.0181,0.2485,0.147457,30.233,-401.913351,-401.905579,-401.904635,-401.945537,9
71191,CC12CC3C(C1C=O)N23,1.1549,74.96,-0.239,-0.0297,0.2093,0.147048,30.278,-401.903519,-401.895574,-401.89463,-401.936077,9
71192,CC12CC3C1N3C2C=O,3.7786,75.32,-0.2428,-0.0294,0.2135,0.146731,30.33,-401.888687,-401.880766,-401.879821,-401.921136,9
71193,CC12CN3C(C13)C2C=O,2.5705,74.8,-0.2374,-0.0295,0.2079,0.146826,30.323,-401.889107,-401.8812,-401.880256,-401.921561,9
71194,CC12OC3C(C13)C2C=O,3.3951,71.76,-0.2356,-0.0275,0.2081,0.134177,30.015,-421.769699,-421.761793,-421.760848,-421.802543,9
71195,OC12CC3C(C13)C2C=O,2.1936,71.14,-0.2402,-0.03,0.2102,0.134869,29.996,-421.777939,-421.770207,-421.769263,-421.810345,9
71196,OC12CC3C1N3C2C=O,3.8533,68.08,-0.2444,-0.0304,0.214,0.123219,29.07,-437.814473,-437.806873,-437.805929,-437.846653,9
71197,OC12CN3C(C13)C2C=O,1.8036,67.37,-0.235,-0.0395,0.1956,0.123156,29.074,-437.814272,-437.80666,-437.805716,-437.846614,9
71198,CC12CC3C(C=CC1)C23,0.3644,86.39,-0.2223,0.0256,0.2479,0.184845,31.393,-349.948512,-349.941149,-349.940205,-349.979541,9
71199,CC12CC3C(N=CO1)C23,2.2854,74.39,-0.2361,0.0205,0.2566,0.149754,28.681,-401.939563,-401.932668,-401.931723,-401.970301,9
71200,CC12CC=CC3C(O1)C23,1.5384,79.28,-0.2163,0.023,0.2394,0.160449,30.08,-385.870721,-385.863534,-385.86259,-385.901691,9
71201,CC12CN3C(C=CC1)C23,1.885,82.5,-0.2171,0.0074,0.2245,0.173211,30.547,-365.985175,-365.977917,-365.976973,-366.016156,9
71202,OC12CC3C(C=CC1)C23,1.046,79.24,-0.2281,0.0206,0.2487,0.161129,30.294,-385.874974,-385.867855,-385.866911,-385.905808,9
71203,OC12CN3C(C=CC1)C23,2.5959,75.38,-0.2182,0.0021,0.2203,0.149358,29.512,-401.91046,-401.903425,-401.902481,-401.941265,9
71204,CC12CC3C(CC13)C2=O,2.9765,78.63,-0.2279,-0.0021,0.2258,0.160643,29.823,-385.882862,-385.8755,-385.874556,-385.914294,9
71205,CC12CC3C(CN13)C2=O,1.9098,74.95,-0.2196,-0.0133,0.2064,0.148822,29.088,-401.91708,-401.909821,-401.908877,-401.948447,9
71206,CC12CC3C(OC13)C2=O,3.2689,70.93,-0.2267,-0.0183,0.2084,0.136442,28.475,-421.796731,-421.789559,-421.788615,-421.828086,9
71207,CC12CN3C(CC13)C2=O,2.1021,74.85,-0.2193,-0.0142,0.2052,0.148885,29.044,-401.915259,-401.907977,-401.907033,-401.946697,9
71208,CC12NC3C(NC13)C2=O,1.1814,71.62,-0.2176,-0.0222,0.1954,0.137949,28.308,-417.961701,-417.954589,-417.953645,-417.993022,9
71209,CC12NC3C(OC13)C2=O,2.1842,67.64,-0.2224,-0.0283,0.1941,0.124985,27.749,-437.836825,-437.829794,-437.82885,-437.868084,9
71210,CC12OC3C(CC13)C2=O,3.1961,71.07,-0.2259,-0.016,0.2099,0.13633,28.557,-421.801586,-421.794418,-421.793474,-421.832924,9
71211,CC12OC3C(NC13)C2=O,2.257,67.67,-0.2216,-0.0275,0.1941,0.125003,27.742,-437.838856,-437.831815,-437.830871,-437.870141,9
71212,CC12OC3C(OC13)C2=O,2.5559,63.81,-0.2288,-0.035,0.1938,0.111931,27.225,-457.713158,-457.706179,-457.705235,-457.744415,9
71213,OC12CC3C(CC13)C2=O,2.5598,71.37,-0.2418,-0.0147,0.2271,0.137448,28.248,-421.809569,-421.802728,-421.801784,-421.840417,9
71214,OC12CC3C(NC13)C2=O,1.4171,67.71,-0.229,-0.0253,0.2037,0.126137,27.481,-437.846388,-437.839656,-437.838712,-437.8772,9
71215,OC12CC3C(OC13)C2=O,2.6239,63.67,-0.2366,-0.0314,0.2052,0.113084,27.025,-457.721117,-457.714415,-457.713471,-457.751927,9
71216,OC12CN3C(CC13)C2=O,1.1997,67.87,-0.2313,-0.027,0.2043,0.125758,27.396,-437.842311,-437.835588,-437.834644,-437.873094,9
71217,CC12CC3C(CC13)C=C2,0.2056,86.42,-0.2273,0.0218,0.2491,0.184968,30.782,-349.933107,-349.926028,-349.925084,-349.963814,9
71218,CC12CC3C(CN13)C=C2,1.2485,82.79,-0.2129,0.0107,0.2236,0.173175,30.07,-365.969441,-365.962451,-365.961507,-366.0001,9
71219,CC12CC3C(OC13)C=C2,1.6009,78.7,-0.2308,0.004,0.2349,0.160801,29.418,-385.854624,-385.847711,-385.846766,-385.885299,9
71220,CC12CN3C(CC13)C=C2,1.4282,82.6,-0.2119,0.0098,0.2217,0.17325,30.024,-365.967378,-365.960377,-365.959433,-365.998069,9
71221,CC12NC3C(OC13)C=C2,1.4878,75.52,-0.2287,-0.0041,0.2245,0.14949,28.672,-401.901129,-401.894367,-401.893423,-401.931699,9
71222,CC12OC3C(CC13)C=C2,1.4942,78.92,-0.2314,0.0074,0.2388,0.16075,29.472,-385.859355,-385.852462,-385.851518,-385.889977,9
71223,CC12OC3C(NC13)C=C2,1.4969,75.53,-0.2271,-0.0029,0.2242,0.14949,28.68,-401.903157,-401.896383,-401.895439,-401.933739,9
71224,CC12OC3C(OC13)C=C2,0.3884,71.48,-0.2382,-0.0093,0.229,0.136493,28.074,-421.779924,-421.77322,-421.772276,-421.810485,9
71225,OC12CC3C(CC13)C=C2,1.2137,78.89,-0.2311,0.0159,0.247,0.161105,29.786,-385.858644,-385.851754,-385.85081,-385.889225,9
71226,OC12CC3C(OC13)C=C2,2.5831,71.26,-0.2369,-0.0017,0.2351,0.136912,28.397,-421.779026,-421.772309,-421.771365,-421.809572,9
71227,OC12CN3C(CC13)C=C2,2.0559,75.31,-0.2149,0.0028,0.2177,0.149365,29.027,-401.892699,-401.885877,-401.884933,-401.923279,9
71228,CC12CC3C(CC1)OC23,1.5657,80.33,-0.2284,0.0869,0.3154,0.185081,30.618,-387.074515,-387.067319,-387.066375,-387.105449,9
71229,CC12CC3C(CC13)CC2,0.0607,87.97,-0.2585,0.0875,0.346,0.209089,32.053,-351.148992,-351.141612,-351.140668,-351.179977,9
71230,CC12CC3C(CC13)CO2,1.224,81.19,-0.2347,0.0871,0.3218,0.184858,30.645,-387.071193,-387.064042,-387.063097,-387.102043,9
71231,CC12CC3C(CC13)OC2,1.4054,80.96,-0.2358,0.0889,0.3247,0.185036,30.572,-387.067763,-387.060607,-387.059663,-387.098637,9
71232,CC12CC3C(CN13)OC2,0.3228,77.39,-0.2154,0.0844,0.2998,0.173203,29.864,-403.103666,-403.096607,-403.095663,-403.134487,9
71233,CC12CC3C(CO1)OC23,2.0771,73.76,-0.2244,0.0751,0.2995,0.160663,29.217,-422.99166,-422.984683,-422.983739,-423.022473,9
71234,CC12CCC3CC1C3O2,1.4768,80.46,-0.2298,0.0893,0.319,0.185019,30.681,-387.078624,-387.071424,-387.070479,-387.109558,9
71235,CC12CCC3OC1C3O2,0.3264,73.11,-0.2366,0.0694,0.306,0.160799,29.281,-423.002382,-422.995362,-422.994417,-423.033265,9
71236,CC12CN3C(CC13)CO2,0.4045,77.4,-0.2139,0.0855,0.2994,0.173186,29.858,-403.105016,-403.097955,-403.097011,-403.135845,9
71237,CC12COC3CC1C3O2,2.2426,73.63,-0.2249,0.0755,0.3005,0.160734,29.239,-422.992228,-422.985236,-422.984292,-423.023067,9
71238,OC12CC3C(CC1)OC23,2.5305,73.03,-0.2339,0.0744,0.3083,0.161317,29.555,-423.000893,-422.993918,-422.992973,-423.031656,9
71239,OC12CC3C(CC13)CC2,1.3724,80.66,-0.2465,0.0797,0.3262,0.185413,30.964,-387.07657,-387.069428,-387.068484,-387.107365,9
71240,OC12CC3C(CC13)OC2,0.6571,73.7,-0.2378,0.0673,0.3051,0.161323,29.484,-422.993304,-422.986406,-422.985462,-423.023949,9
71241,OC12CN3C(CC13)CC2,2.4002,77.05,-0.2089,0.0729,0.2818,0.173845,30.112,-403.111585,-403.104537,-403.103593,-403.142363,9
71242,CC12CC3C(C1)OC23C,1.5125,81.27,-0.2306,0.0842,0.3148,0.183052,32.546,-387.067313,-387.059406,-387.058462,-387.098966,9
71243,CC12CC3C(CC13C)C2,0.1702,88.86,-0.2572,0.0863,0.3435,0.207254,33.823,-351.140914,-351.132851,-351.131907,-351.172587,9
71244,CC12CC3C(CC13C)O2,1.5353,81.78,-0.2339,0.0861,0.32,0.182755,32.683,-387.065984,-387.058038,-387.057094,-387.097668,9
71245,CC12CC3C(CC13O)C2,1.2947,81.5,-0.246,0.0717,0.3178,0.18369,32.69,-387.06728,-387.059455,-387.058511,-387.098758,9
71246,CC12CC3C(CC13O)O2,2.1292,74.6,-0.2359,0.0709,0.3068,0.159415,31.373,-422.991401,-422.983821,-422.982877,-423.022716,9
71247,CC12CC3CC1(C)C3O2,1.5117,81.38,-0.2347,0.0891,0.3238,0.183102,32.52,-387.067985,-387.060097,-387.059153,-387.099605,9
71248,CC12CC3CC1(O)C3O2,2.1861,74.18,-0.2317,0.0707,0.3024,0.159438,31.383,-422.992492,-422.984869,-422.983925,-423.023883,9
71249,CC12CC3CC1(O)CC23,1.1306,81.56,-0.2452,0.0773,0.3225,0.183536,32.776,-387.066901,-387.058994,-387.058049,-387.098531,9
71250,CC12CC3CC1(O)CN23,1.8648,77.78,-0.2208,0.0707,0.2915,0.17191,32.009,-403.103312,-403.095497,-403.094553,-403.134927,9
71251,CC12CC3N(CC13O)C2,2.2112,77.8,-0.2178,0.0548,0.2726,0.171874,31.979,-403.093202,-403.08539,-403.084446,-403.124807,9
71252,CC12CC3NC1(C)C3O2,0.9801,77.86,-0.2239,0.079,0.3029,0.171498,31.953,-403.106047,-403.09824,-403.097296,-403.137645,9
71253,CC12CC3OC1(C)C3N2,1.3796,77.73,-0.2243,0.0733,0.2977,0.171596,31.905,-403.105503,-403.097688,-403.096744,-403.137134,9
71254,CC12CC3OC1(C)C3O2,0.5261,74.1,-0.2365,0.0792,0.3157,0.158664,31.294,-422.992425,-422.984658,-422.983714,-423.024088,9
71255,CC12CN3C(CC13C)C2,1.6196,84.92,-0.22,0.0828,0.3028,0.195653,33.058,-367.177532,-367.169575,-367.168631,-367.209164,9
71256,CC12CN3CC1(O)CC23,1.2958,77.68,-0.213,0.067,0.28,0.171972,31.95,-403.092646,-403.084849,-403.083905,-403.124232,9
71257,CC12OC3CC1(O)CC23,2.2875,73.97,-0.233,0.0707,0.3036,0.159326,31.471,-422.991774,-422.984022,-422.983078,-423.023402,9
71258,OC12CC3C(CC13O)C2,2.3641,74.03,-0.2457,0.067,0.3127,0.160547,31.221,-422.995664,-422.98828,-422.987335,-423.026725,9
71259,OC12CC3N(CC13O)C2,2.5015,70.35,-0.221,0.0559,0.2769,0.14874,30.456,-439.020646,-439.013212,-439.012268,-439.052003,9
71260,CC12CC3C(CC1=O)C23,2.8736,77.92,-0.2322,-0.0078,0.2244,0.16026,30.488,-385.898714,-385.891171,-385.890227,-385.930356,9
71261,CC12CC3C(CC1=O)N23,2.4806,74.46,-0.2401,-0.0215,0.2186,0.14841,29.73,-401.943124,-401.935636,-401.934692,-401.974799,9
71262,CC12CC3C(NC1=O)C23,3.6434,74.56,-0.2296,0.0298,0.2594,0.149294,29.951,-401.963003,-401.955613,-401.954669,-401.994362,9
71263,CC12CC3C(OC1=N)C23,2.8492,75.62,-0.2448,0.0275,0.2724,0.149306,29.344,-401.939152,-401.931949,-401.931005,-401.970384,9
71264,CC12CC3C(OC1=O)C23,4.2412,70.39,-0.2601,0.0112,0.2712,0.137118,28.398,-421.840948,-421.833872,-421.832928,-421.872135,9
71265,CC12CC3C1N3CC2=O,2.3234,74.37,-0.2335,-0.0162,0.2173,0.148423,29.593,-401.934721,-401.927309,-401.926365,-401.966273,9
71266,CC12CN3C(CC1=O)C23,1.2346,74.08,-0.2346,-0.0178,0.2168,0.148496,29.653,-401.934104,-401.926657,-401.925712,-401.96573,9
71267,CC12NC3C(OC1=N)C23,3.5527,72.15,-0.2263,0.0201,0.2464,0.137572,28.799,-417.968081,-417.960992,-417.960048,-417.999207,9
71268,CC12NC3C(OC1=O)C23,5.0833,66.91,-0.2354,0.0052,0.2405,0.125365,27.874,-437.869245,-437.862288,-437.861344,-437.900309,9
71269,CC12OC3C(CC1=O)C23,3.3724,70.91,-0.235,-0.021,0.214,0.135812,29.169,-421.815504,-421.808149,-421.807204,-421.847085,9
71270,CC12OC3C(NC1=O)C23,4.0737,67.69,-0.2269,0.0103,0.2371,0.124991,28.459,-437.877548,-437.870455,-437.869511,-437.908677,9
71271,CC12OC3C(OC1=N)C23,3.2857,68.78,-0.2372,0.0069,0.2441,0.124733,28.043,-437.852459,-437.845469,-437.844525,-437.883554,9
71272,CC12OC3C(OC1=O)C23,4.5533,63.58,-0.2506,-0.0086,0.242,0.112584,27.071,-457.752825,-457.745973,-457.745029,-457.783865,9
71273,OC12CC3C(CC1=O)C23,2.6558,70.85,-0.2482,-0.0226,0.2256,0.136977,28.852,-421.826689,-421.819678,-421.818734,-421.857774,9
71274,OC12CC3C(NC1=O)C23,3.6395,67.49,-0.2417,0.0198,0.2615,0.125993,28.38,-437.890913,-437.88402,-437.883076,-437.921765,9
71275,OC12CC3C(OC1=N)C23,2.3556,68.58,-0.2537,0.0169,0.2706,0.125896,27.85,-437.867098,-437.860373,-437.859429,-437.897837,9
71276,OC12CC3C(OC1=O)C23,3.2548,63.41,-0.2668,-0.0007,0.2661,0.113711,26.907,-457.76702,-457.760404,-457.75946,-457.797729,9
71277,OC12CC3C1N3CC2=O,1.5199,67.4,-0.2447,-0.0312,0.2136,0.125087,27.996,-437.861166,-437.854278,-437.853334,-437.892157,9
71278,OC12CN3C(CC1=O)C23,1.5648,67.11,-0.2396,-0.0331,0.2066,0.125192,28.005,-437.861284,-437.854379,-437.853435,-437.89233,9
71279,CC12CC3C(CC=C1)C23,0.2983,86.34,-0.2303,0.0268,0.2571,0.184773,31.473,-349.943903,-349.936446,-349.935502,-349.975135,9
71280,CC12CC3C(OC=N1)C23,1.95,74.28,-0.2434,0.0207,0.2641,0.149662,28.716,-401.93375,-401.926813,-401.925869,-401.964582,9
71281,CC12CC3C1N3CC=C2,1.0716,82.96,-0.2316,0.019,0.2507,0.172648,30.757,-365.980251,-365.972888,-365.971944,-366.011405,9
71282,CC12CN3C(CC=C1)C23,1.5767,82.21,-0.2251,0.0165,0.2416,0.173102,30.626,-365.981461,-365.974151,-365.973207,-366.01254,9
71283,CC12OC3C(CC=C1)C23,1.6344,79.02,-0.2179,0.0103,0.2283,0.160318,30.187,-385.865329,-385.858058,-385.857114,-385.896459,9
71284,OC12CC3C(CC=C1)C23,1.2118,78.84,-0.2345,0.0215,0.2561,0.160913,30.452,-385.868862,-385.861617,-385.860673,-385.899939,9
71285,OC12CC3C1N3CC=C2,2.0238,75.56,-0.234,0.0135,0.2475,0.148799,29.721,-401.90446,-401.89732,-401.896376,-401.935436,9
71286,OC12CN3C(CC=C1)C23,2.439,74.78,-0.2241,0.0103,0.2344,0.149101,29.672,-401.905353,-401.89823,-401.897286,-401.936302,9
71287,CC12CC3C(CCC1)C23,0.1398,88.17,-0.2423,0.0871,0.3295,0.208858,32.844,-351.15037,-351.142629,-351.141685,-351.181841,9
71288,CC12CC3C(CCO1)C23,1.1857,81.07,-0.237,0.0878,0.3247,0.184782,31.421,-387.072329,-387.06483,-387.063886,-387.103639,9
71289,CC12CC3C(COC1)C23,1.434,81.41,-0.2324,0.091,0.3234,0.184804,31.286,-387.069607,-387.062094,-387.06115,-387.100904,9
71290,CC12CC3C(COC1)N23,0.5533,77.79,-0.23,0.0891,0.3191,0.173035,30.532,-403.113861,-403.106435,-403.105491,-403.145119,9
71291,CC12CC3C(OCC1)C23,1.4237,80.9,-0.2247,0.0852,0.3099,0.184816,31.324,-387.066259,-387.058757,-387.057813,-387.097615,9
71292,CC12CC3C(OCO1)C23,1.6796,73.59,-0.2357,0.0875,0.3232,0.160781,29.83,-422.992916,-422.985675,-422.984731,-423.024107,9
71293,CC12CC3C1N3CCC2,1.1877,84.82,-0.2225,0.0863,0.3087,0.19682,32.125,-367.185685,-367.178035,-367.177091,-367.217098,9
71294,CC12CC3C1N3CCO2,0.922,77.78,-0.2172,0.0922,0.3094,0.172712,30.685,-403.106236,-403.098826,-403.097882,-403.137501,9
71295,CC12CCCC3C(O1)C23,1.4976,80.9,-0.2229,0.0856,0.3085,0.184558,31.492,-387.075386,-387.067859,-387.066915,-387.106697,9
71296,CC12CCOC3C(O1)C23,1.6597,73.65,-0.215,0.0738,0.2888,0.16042,30.027,-422.988518,-422.981226,-422.980282,-423.019695,9
71297,CC12CN3C(CCC1)C23,1.8469,84.25,-0.2211,0.0792,0.3003,0.197147,32.064,-367.187108,-367.179418,-367.178474,-367.218615,9
71298,CC12CN3C(CCO1)C23,0.9172,77.18,-0.2327,0.0815,0.3141,0.173122,30.588,-403.108374,-403.100946,-403.100002,-403.139711,9
71299,CC12CN3C(COC1)C23,1.6647,77.57,-0.2292,0.0804,0.3096,0.173065,30.488,-403.105853,-403.098413,-403.097469,-403.137155,9
71300,CC12COCC3C(O1)C23,2.5426,74.24,-0.2262,0.0833,0.3096,0.160252,30.011,-422.987586,-422.980212,-422.979267,-423.018873,9
71301,OC12CC3C(CCC1)C23,1.2404,80.9,-0.2362,0.0788,0.315,0.185243,31.709,-387.077123,-387.069643,-387.068699,-387.108377,9
71302,OC12CC3C(COC1)C23,0.3539,74.13,-0.2306,0.0712,0.3019,0.161122,30.161,-422.994645,-422.987403,-422.986459,-423.025708,9
71303,OC12CC3C(OCC1)C23,1.5789,73.77,-0.2316,0.0744,0.306,0.161156,30.193,-422.992555,-422.985319,-422.984375,-423.023681,9
71304,OC12CC3C1N3CCC2,2.1534,77.58,-0.2247,0.0739,0.2986,0.173174,30.994,-403.111643,-403.104254,-403.10331,-403.142837,9
71305,OC12CN3C(CCC1)C23,2.7155,77.04,-0.2195,0.0693,0.2887,0.173321,31.031,-403.112785,-403.105316,-403.104371,-403.144117,9
71306,OC12CN3C(COC1)C23,1.5029,70.33,-0.2272,0.0612,0.2884,0.149224,29.438,-439.029759,-439.022564,-439.02162,-439.060844,9
71307,CC12CC3C1C(C#C)C23,0.6041,86.51,-0.253,0.0478,0.3008,0.158329,32.164,-348.651805,-348.643807,-348.642863,-348.683852,9
71308,CC12CC3C1C(C#C)N23,1.7531,83.3,-0.2311,0.0295,0.2606,0.146394,31.531,-364.684233,-364.676309,-364.675365,-364.716216,9
71309,CC12CC3C1C(C#N)C23,4.0077,80.83,-0.2968,0.0279,0.3247,0.148177,30.01,-364.76084,-364.753218,-364.752274,-364.792713,9
71310,CC12CC3C1C(C#N)N23,4.3458,77.58,-0.2531,0.0081,0.2612,0.136129,29.447,-380.791297,-380.783736,-380.782792,-380.823101,9
71311,CC12CN3C1C(C#C)C23,1.6782,82.45,-0.2358,0.0406,0.2764,0.146591,31.403,-364.68257,-364.674651,-364.673707,-364.714631,9
71312,CC12CN3C1C(C#N)C23,3.0244,76.93,-0.252,0.0197,0.2717,0.136339,29.31,-380.790192,-380.782633,-380.781689,-380.822091,9
71313,CC12OC3C1C(C#C)C23,1.2161,78.18,-0.2326,0.0421,0.2747,0.133796,31.05,-384.568118,-384.560258,-384.559314,-384.600179,9
71314,CC12OC3C1C(C#N)C23,2.643,72.83,-0.2508,0.0215,0.2723,0.123563,28.915,-400.67604,-400.668553,-400.667608,-400.707933,9
71315,OC12CC3C1C(C#C)C23,1.7857,79.12,-0.2445,0.0505,0.295,0.134636,31.03,-384.577451,-384.569663,-384.568719,-384.609409,9
71316,OC12CC3C1C(C#N)C23,4.9337,73.62,-0.2735,0.03,0.3035,0.124519,28.839,-400.686381,-400.679006,-400.678062,-400.718095,9
71317,OC12CN3C1C(C#C)C23,1.8225,75.45,-0.2506,0.0429,0.2935,0.122952,30.197,-400.610395,-400.60271,-400.601766,-400.642333,9
71318,OC12CN3C1C(C#N)C23,3.9303,70.11,-0.2699,0.0214,0.2913,0.112729,28.076,-416.717771,-416.710476,-416.709532,-416.749485,9
71319,CC12CC3C1C(C2)C3=O,3.2783,79.07,-0.2336,-0.0135,0.2201,0.159884,30.331,-385.876068,-385.868545,-385.867601,-385.907711,9
71320,CC12CC3C1C(O2)C3=O,3.6756,72.09,-0.2292,-0.0283,0.201,0.135546,29.003,-421.796173,-421.788817,-421.787873,-421.827763,9
71321,CC12CC3C1N(C2)C3=O,4.1994,75.27,-0.2308,-0.0063,0.2246,0.14875,29.123,-401.923599,-401.91632,-401.915376,-401.954991,9
71322,CC12CC3N1C(C2)C3=O,2.9387,75.37,-0.244,-0.0286,0.2153,0.148196,29.506,-401.918159,-401.910753,-401.909809,-401.949718,9
71323,CC12CN3C1C(N2)C3=O,3.4127,72.41,-0.2219,-0.0142,0.2077,0.137435,28.35,-417.964541,-417.957418,-417.956474,-417.995813,9
71324,CC12CN3C1C(O2)C3=N,3.1853,73.88,-0.2321,-0.0087,0.2234,0.136551,28.704,-417.941681,-417.934473,-417.933529,-417.973012,9
71325,CC12CN3C1C(O2)C3=O,4.0693,68.6,-0.2345,-0.0256,0.2089,0.124359,27.801,-437.839646,-437.832571,-437.831626,-437.870915,9
71326,OC12CC3C1C(C2)C3=O,2.6618,71.7,-0.2372,-0.0169,0.2204,0.136014,29.337,-421.802035,-421.794671,-421.793726,-421.833617,9
71327,OC12CC3C1N(C2)C3=O,3.7027,68.0,-0.2349,-0.0109,0.224,0.124854,28.121,-437.848313,-437.841171,-437.840226,-437.879698,9
71328,CC12CC3C1C(C=O)C23,2.3386,80.69,-0.2454,-0.0245,0.2208,0.158228,30.962,-385.827499,-385.819466,-385.818522,-385.860045,9
71329,CC12CC3C1C(C=O)N23,1.98,76.89,-0.2423,-0.0318,0.2105,0.146144,30.426,-401.859807,-401.851775,-401.850831,-401.892578,9
71330,CC12CC3C1N(C=O)C23,4.0507,78.35,-0.2301,0.022,0.2521,0.147067,30.107,-401.883529,-401.875736,-401.874792,-401.915818,9
71331,CC12CN3C1C(C=O)C23,1.2577,76.77,-0.2384,-0.0339,0.2044,0.146502,30.229,-401.858024,-401.850069,-401.849125,-401.890575,9
71332,CC12NC3C1N(C=O)C23,2.6687,74.34,-0.2359,0.0155,0.2514,0.135484,29.463,-417.917561,-417.90986,-417.908915,-417.949865,9
71333,CC12OC3C1C(C=O)C23,2.3371,73.03,-0.2384,-0.0343,0.204,0.133851,29.807,-421.744867,-421.737015,-421.736071,-421.777332,9
71334,CC12OC3C1N(C=O)C23,2.486,70.22,-0.2423,0.0104,0.2526,0.122346,29.022,-437.795701,-437.788048,-437.787104,-437.828015,9
71335,OC12CC3C1C(C=O)C23,4.0881,73.74,-0.237,-0.0184,0.2186,0.135039,29.746,-421.756086,-421.748428,-421.747484,-421.788311,9
71336,OC12CC3C1N(C=O)C23,3.9978,71.05,-0.2299,0.0213,0.2512,0.123491,28.889,-437.809324,-437.801794,-437.80085,-437.841428,9
71337,OC12CN3C1C(C=O)C23,3.8985,70.19,-0.2474,-0.0277,0.2198,0.12316,29.023,-437.787987,-437.780386,-437.779442,-437.820258,9
71338,CC12CC3C1C1(CC1)C23,0.2271,88.14,-0.2536,0.1013,0.3549,0.182502,32.288,-349.867373,-349.859533,-349.858589,-349.899167,9
71339,CC12CC3C1C1(CC1)N23,1.6229,84.49,-0.2294,0.0951,0.3246,0.17057,31.696,-365.904227,-365.896467,-365.895523,-365.935923,9
71340,CC12CC3C1C1(CO1)C23,1.5857,80.51,-0.254,0.0933,0.3473,0.158854,30.505,-385.795133,-385.787602,-385.786658,-385.826737,9
71341,CC12CN3C1C1(CC1)C23,1.9052,84.53,-0.2224,0.0842,0.3066,0.17076,31.584,-365.897508,-365.889725,-365.888781,-365.92933,9
71342,CC12CN3C1C1(CN1)C23,1.7,80.75,-0.2278,0.0667,0.2945,0.159683,30.606,-381.938968,-381.931375,-381.930431,-381.970651,9
71343,CC12CN3C1C1(CO1)C23,0.8553,76.87,-0.2346,0.0687,0.3034,0.147005,29.83,-401.822374,-401.814897,-401.813953,-401.854007,9
71344,CC12OC3C1C1(CC1)C23,1.7304,79.78,-0.2266,0.0944,0.321,0.158045,31.162,-385.783204,-385.775523,-385.774579,-385.814967,9
71345,CC12OC3C1C1(CN1)C23,1.6896,76.05,-0.2275,0.0776,0.3051,0.146952,30.199,-401.825316,-401.817816,-401.816872,-401.856958,9
71346,CC12OC3C1C1(CO1)C23,1.3569,72.24,-0.2319,0.0852,0.3171,0.134288,29.42,-421.709238,-421.70186,-421.700916,-421.74081,9
71347,OC12CC3C1C1(CC1)C23,1.3485,80.71,-0.2449,0.08,0.325,0.15904,31.051,-385.793686,-385.786152,-385.785207,-385.825228,9
71348,OC12CC3C1C1(CN1)C23,1.7138,76.56,-0.2402,0.0702,0.3105,0.148127,29.98,-401.837893,-401.830595,-401.829651,-401.869305,9
71349,OC12CC3C1C1(CO1)C23,2.0132,72.72,-0.253,0.0755,0.3285,0.13546,29.2,-421.722644,-421.715471,-421.714527,-421.753974,9
71350,OC12CN3C1C1(CC1)C23,1.7,77.47,-0.2381,0.0714,0.3096,0.147306,30.299,-401.826346,-401.818874,-401.81793,-401.857907,9
71351,OC12CN3C1C1(CN1)C23,1.3961,73.29,-0.2433,0.0545,0.2978,0.136314,29.255,-417.868728,-417.861487,-417.860543,-417.900144,9
71352,OC12CN3C1C1(CO1)C23,0.67,69.43,-0.2527,0.0566,0.3094,0.123645,28.452,-437.752177,-437.745077,-437.744133,-437.783501,9
71353,CC12CC3C1C1CC1C23,0.0448,85.52,-0.247,0.0973,0.3443,0.184732,30.519,-349.899651,-349.892438,-349.891494,-349.930891,9
71354,CC12CC3C1C1CN1C23,1.5475,81.9,-0.224,0.0916,0.3156,0.173102,29.571,-365.939528,-365.932451,-365.931507,-365.970729,9
71355,CC12CC3C1C1OC1C23,1.6871,77.72,-0.2492,0.0773,0.3265,0.160685,28.854,-385.825596,-385.818752,-385.817808,-385.856342,9
71356,CC12CN3C1C1CC1C23,1.7263,81.56,-0.2191,0.0825,0.3016,0.173068,29.813,-365.930611,-365.923471,-365.922527,-365.961863,9
71357,CC12CN3C1C1NC1C23,1.1456,78.08,-0.221,0.0743,0.2953,0.161752,28.887,-381.971321,-381.96445,-381.963506,-382.002113,9
71358,CC12CN3C1C1OC1C23,0.6957,73.79,-0.2302,0.0628,0.293,0.148968,28.139,-401.853288,-401.846525,-401.845581,-401.884015,9
71359,CC12OC3C1C1CC1C23,1.8953,77.59,-0.2253,0.0916,0.3169,0.160235,29.442,-385.815901,-385.808853,-385.807909,-385.846998,9
71360,CC12OC3C1C1CN1C23,1.8102,74.11,-0.2244,0.0833,0.3076,0.148525,28.504,-401.853916,-401.847017,-401.846073,-401.884898,9
71361,CC12OC3C1C1NC1C23,2.8456,74.17,-0.226,0.0774,0.3034,0.148877,28.56,-401.857454,-401.850639,-401.849695,-401.888208,9
71362,CC12OC3C1C1OC1C23,1.5881,69.91,-0.2348,0.0644,0.2992,0.136078,27.823,-421.73954,-421.732827,-421.731883,-421.77024,9
71363,OC12CC3C1C1CC1C23,1.324,78.03,-0.243,0.0791,0.3221,0.161462,29.15,-385.831666,-385.824918,-385.823974,-385.862198,9
71364,OC12CC3C1C1CN1C23,1.5554,74.37,-0.2197,0.0732,0.2929,0.14978,28.239,-401.871038,-401.864414,-401.86347,-401.901505,9
71365,OC12CC3C1C1NC1C23,3.0767,74.28,-0.2399,0.0762,0.3161,0.15076,27.548,-401.877876,-401.871626,-401.870682,-401.907985,9
71366,OC12CC3C1C1OC1C23,2.4375,69.97,-0.2529,0.0686,0.3215,0.137849,27.015,-421.758802,-421.75258,-421.751636,-421.788928,9
71367,OC12CN3C1C1CC1C23,1.5209,74.46,-0.2355,0.0701,0.3056,0.149847,28.393,-401.864636,-401.85796,-401.857016,-401.895167,9
71368,OC12CN3C1C1NC1C23,2.554,70.51,-0.2383,0.066,0.3044,0.139028,26.887,-417.907946,-417.901741,-417.900797,-417.938074,9
71369,OC12CN3C1C1OC1C23,0.9794,66.32,-0.2482,0.0542,0.3024,0.126047,26.355,-437.787679,-437.781496,-437.780552,-437.817834,9
71370,CC12C3C(CC13O)C2=O,4.048,72.75,-0.2347,0.0101,0.2448,0.134693,31.384,-421.798258,-421.790138,-421.789193,-421.830545,9
71371,CC12C3N(CC13O)C2=O,4.4658,68.97,-0.2395,0.0017,0.2412,0.123017,30.45,-437.83493,-437.826907,-437.825963,-437.867266,9
71372,CC12CC3C1C2(C)C3=O,3.5859,79.88,-0.23,0.0148,0.2448,0.158217,32.65,-385.87527,-385.866753,-385.865809,-385.908014,9
71373,CC12CC3C1C2(O)C3=O,3.7247,72.74,-0.2293,0.0066,0.2359,0.134598,31.442,-421.79482,-421.786678,-421.785734,-421.827054,9
71374,CC12CC3N1C2(C)C3=O,3.2111,76.55,-0.2416,-0.0075,0.2341,0.146559,31.774,-401.92555,-401.917101,-401.916157,-401.958441,9
71375,CC12CN3C1C2(C)C3=O,4.5873,76.03,-0.2362,0.0057,0.2419,0.146622,31.703,-401.911826,-401.90346,-401.902516,-401.94449,9
71376,CC12CN3C1C2(N)C3=O,5.3898,72.78,-0.2345,0.0092,0.2436,0.135383,31.726,-417.954145,-417.945892,-417.944948,-417.986579,9
71377,CC12CN3C1C2(O)C3=N,2.1207,74.46,-0.2362,0.0183,0.2545,0.135386,31.278,-417.935026,-417.926978,-417.926034,-417.967161,9
71378,CC12CN3C1C2(O)C3=O,4.6002,69.16,-0.236,-0.003,0.233,0.12297,30.472,-437.831762,-437.823758,-437.822814,-437.863977,9
71379,CC12NC3C1C2(O)C3=O,4.1697,69.07,-0.2176,0.0037,0.2213,0.12305,30.821,-437.824353,-437.816345,-437.815401,-437.856459,9
71380,CC12OC3C1C2(C)C3=O,3.7924,72.41,-0.2234,0.0017,0.2251,0.133684,31.418,-421.786954,-421.778612,-421.777668,-421.819617,9
71381,CC12OC3C1C2(O)C3=O,3.5957,65.2,-0.2202,-0.0057,0.2145,0.110059,30.229,-457.704993,-457.697018,-457.696074,-457.737158,9
71382,NC12C3N(CC13O)C2=O,4.3215,65.99,-0.2373,0.0028,0.2401,0.112345,29.935,-453.87925,-453.871597,-453.870653,-453.911012,9
71383,NC12CN3C1C2(O)C3=N,5.2156,71.34,-0.2268,0.0194,0.2462,0.124947,30.334,-433.979725,-433.972172,-433.971228,-434.01123,9
71384,OC12CC3C1C2(O)C3=O,2.0109,65.35,-0.2399,0.0015,0.2414,0.111016,30.227,-457.720008,-457.712207,-457.711263,-457.751926,9
71385,OC12CN3C1C2(O)C3=N,3.8457,67.63,-0.2341,0.0149,0.249,0.111819,29.839,-453.854085,-453.846506,-453.845562,-453.8857,9
71386,OC12CN3C1C2(O)C3=O,4.8572,62.53,-0.245,-0.0053,0.2397,0.099616,28.919,-473.754095,-473.746633,-473.745689,-473.785724,9
71387,CC1(C)C2C3C1CC23O,1.3753,81.83,-0.2292,0.0774,0.3065,0.181594,34.821,-387.04173,-387.033227,-387.032283,-387.073885,9
71388,CC1(C)C2C3N1CC23O,0.8613,78.3,-0.2203,0.0675,0.2878,0.169836,34.037,-403.071235,-403.062857,-403.061913,-403.103302,9
71389,CC1(O)C2C3C1CC23O,1.6214,74.8,-0.243,0.074,0.317,0.158043,33.644,-422.974341,-422.966095,-422.965151,-423.006246,9
71390,CC12CC3C1C2C3(C)C,0.294,89.54,-0.2382,0.0926,0.3308,0.205057,36.097,-351.119725,-351.110829,-351.109885,-351.15227,9
71391,CC12CC3C1C2C3(C)O,1.2916,82.54,-0.2376,0.0774,0.315,0.181538,34.889,-387.05231,-387.043691,-387.042747,-387.084589,9
71392,CC12CC3C1N2C3(C)C,1.4164,85.85,-0.2291,0.0908,0.3199,0.19324,35.344,-367.164145,-367.155308,-367.154363,-367.196728,9
71393,CC12CC3N1C2C3(C)C,1.6341,85.55,-0.2349,0.0841,0.319,0.193657,35.175,-367.172361,-367.163542,-367.162597,-367.204925,9
71394,CC12CC3N1C2C3(C)O,1.4082,78.68,-0.2409,0.0691,0.3099,0.17004,33.992,-403.103742,-403.095198,-403.094254,-403.136036,9
71395,CC12CN3C1C2C3(C)C,1.6918,85.9,-0.2173,0.086,0.3033,0.193334,35.332,-367.149878,-367.141098,-367.140154,-367.182351,9
71396,CC12OC3C1C2C3(C)C,1.5994,81.93,-0.2233,0.0876,0.3108,0.180662,34.826,-387.039484,-387.030747,-387.029803,-387.071961,9
71397,CC12OC3C1C2C3(C)O,2.297,74.42,-0.2327,0.0827,0.3154,0.157694,33.041,-422.974659,-422.966431,-422.965487,-423.006718,9
71398,CC12CC3C1C2C31CC1,0.4151,87.26,-0.2338,0.0969,0.3306,0.182942,32.39,-349.89275,-349.884901,-349.883957,-349.924516,9
71399,CC12CC3C1C2C31CO1,2.0754,79.69,-0.2531,0.0941,0.3472,0.159239,30.623,-385.822356,-385.814799,-385.813855,-385.853953,9
71400,CC12CC3C1N2C31CC1,1.523,83.55,-0.2326,0.0925,0.3252,0.171095,31.609,-365.936329,-365.928594,-365.927649,-365.968009,9
71401,CC12CC3N1C2C31CC1,1.6396,83.42,-0.2281,0.082,0.31,0.171544,31.44,-365.944572,-365.936821,-365.935877,-365.976328,9
71402,CC12CC3N1C2C31CN1,1.3065,79.77,-0.2326,0.0698,0.3024,0.160408,30.473,-381.987341,-381.979771,-381.978827,-382.018968,9
71403,CC12CC3N1C2C31CO1,0.3828,75.95,-0.2469,0.0755,0.3224,0.147708,29.717,-401.872044,-401.864571,-401.863627,-401.903645,9
71404,CC12CN3C1C2C31CC1,1.7987,83.54,-0.2175,0.084,0.3015,0.171104,31.639,-365.923113,-365.915381,-365.914437,-365.954776,9
71405,CC12OC3C1C2C31CC1,1.6302,79.82,-0.2238,0.0855,0.3093,0.158601,31.07,-385.808403,-385.80074,-385.799796,-385.840101,9
71406,CC12OC3C1C2C31CN1,2.1025,76.25,-0.2258,0.0818,0.3076,0.147419,30.111,-401.852052,-401.844558,-401.843613,-401.883654,9
71407,CC12OC3C1C2C31CO1,3.2081,72.27,-0.2324,0.0804,0.3128,0.13482,29.295,-421.735437,-421.728087,-421.727143,-421.766922,9
71408,OC12CC3C1C2C31CC1,1.0356,79.41,-0.2302,0.08,0.3102,0.15933,31.227,-385.814535,-385.807019,-385.806074,-385.845973,9
71409,OC12CC3C1C2C31CN1,0.9529,75.73,-0.2307,0.0785,0.3092,0.148285,30.207,-401.858602,-401.851282,-401.850338,-401.889902,9
71410,OC12CC3C1C2C31CO1,0.955,71.99,-0.2465,0.0756,0.3221,0.135634,29.433,-421.744131,-421.736921,-421.735977,-421.775385,9
71411,OC12CN3C1C2C31CC1,2.1617,75.84,-0.2153,0.0698,0.2851,0.147574,30.397,-401.844197,-401.836838,-401.835894,-401.875481,9
71412,CC12CC3C(C#C)C1N23,1.3029,81.01,-0.2461,0.0379,0.284,0.14734,31.326,-364.727248,-364.719297,-364.718353,-364.759453,9
71413,CC12CC3C(C#N)C1N23,2.5524,75.71,-0.263,0.0164,0.2795,0.137089,29.24,-380.834575,-380.826991,-380.826047,-380.866596,9
71414,CC12CC3C1C2C3C#C,1.016,86.07,-0.2434,0.055,0.2984,0.158667,32.343,-348.674118,-348.666034,-348.66509,-348.706305,9
71415,CC12CC3C1C2C3C#N,4.4581,80.44,-0.2648,0.0353,0.3001,0.148513,30.182,-364.783099,-364.775398,-364.774453,-364.815094,9
71416,CC12CC3C1N2C3C#C,1.8996,82.67,-0.2376,0.0393,0.2769,0.146775,31.531,-364.713435,-364.705457,-364.704513,-364.745565,9
71417,CC12CC3C1N2C3C#N,4.9961,77.04,-0.2592,0.0185,0.2777,0.136512,29.447,-380.820391,-380.812782,-380.811838,-380.852329,9
71418,CC12CN3C1C2C3C#C,2.1535,82.55,-0.2276,0.0368,0.2644,0.14684,31.538,-364.699689,-364.691721,-364.690777,-364.731801,9
71419,CC12CN3C1C2C3C#N,5.266,76.86,-0.2487,0.0158,0.2645,0.136596,29.444,-380.806809,-380.79921,-380.798266,-380.838731,9
71420,CC12NC3C1C2C3C#N,4.4677,76.7,-0.2332,0.0336,0.2667,0.137003,29.531,-380.815765,-380.808185,-380.807241,-380.847682,9
71421,CC12OC3C1C2C3C#C,1.5326,78.42,-0.2291,0.0492,0.2783,0.134332,30.983,-384.590931,-384.583055,-384.582111,-384.623021,9
71422,CC12OC3C1C2C3C#N,3.7702,73.03,-0.2515,0.0287,0.2802,0.124063,28.88,-400.698884,-400.691376,-400.690432,-400.73079,9
71423,OC12CC3C1C2C3C#C,1.0327,78.22,-0.244,0.0519,0.2959,0.135076,31.143,-384.595455,-384.587715,-384.58677,-384.62731,9
71424,OC12CC3C1C2C3C#N,4.1363,72.78,-0.2651,0.0319,0.297,0.124883,28.988,-400.703976,-400.696619,-400.695674,-400.735636,9
71425,OC12CN3C1C2C3C#C,2.2951,74.94,-0.2272,0.0322,0.2594,0.123246,30.306,-400.620471,-400.612861,-400.611917,-400.652232,9
71426,OC12CN3C1C2C3C#N,5.0145,69.44,-0.248,0.0109,0.2589,0.112966,28.214,-416.727073,-416.719836,-416.718892,-416.758638,9
71427,CC12CC3C(C=O)C1N23,1.5402,75.45,-0.2384,-0.0291,0.2092,0.14727,30.154,-401.902355,-401.894415,-401.893471,-401.934966,9
71428,CC12CC3C1C2C3C=O,3.4497,80.82,-0.2362,-0.0155,0.2207,0.158809,31.127,-385.85344,-385.845403,-385.844459,-385.886043,9
71429,CC12CC3C1C2N3C=O,4.1677,77.5,-0.2277,0.0206,0.2483,0.14764,30.109,-401.911519,-401.903735,-401.902791,-401.943803,9
71430,CC12CC3C1N2C3C=O,2.6098,76.28,-0.2444,-0.0266,0.2178,0.146754,30.293,-401.891925,-401.883941,-401.882996,-401.924694,9
71431,CC12CN3C1C2C3C=O,3.9167,76.84,-0.2332,-0.0236,0.2095,0.146853,30.439,-401.879232,-401.871234,-401.87029,-401.91197,9
71432,CC12OC3C1C2C3C=O,2.3085,73.02,-0.2379,-0.0255,0.2124,0.134351,29.708,-421.768604,-421.760766,-421.759822,-421.801025,9
71433,OC12CC3C1C2C3C=O,2.471,73.06,-0.2385,-0.0191,0.2194,0.135226,29.915,-421.774519,-421.766836,-421.765892,-421.806793,9
71434,OC12CC3C1C2N3C=O,3.1136,69.8,-0.2253,0.0166,0.2419,0.12413,28.854,-437.832262,-437.824862,-437.823918,-437.864136,9
71435,OC12CN3C1C2C3C=O,3.1157,69.38,-0.2329,-0.0274,0.2055,0.123257,29.196,-437.799793,-437.792159,-437.791215,-437.832194,9
71436,CC12CC3C1C2CC3=O,3.2252,78.84,-0.2312,-0.0074,0.2238,0.16033,30.409,-385.89896,-385.891403,-385.890459,-385.930692,9
71437,CC12CC3C1C2NC3=O,4.0464,75.52,-0.228,0.0289,0.2569,0.149444,29.863,-401.962742,-401.955332,-401.954388,-401.994196,9
71438,CC12CC3C1C2OC3=N,3.2917,76.95,-0.2424,0.027,0.2694,0.149349,29.3,-401.939499,-401.932233,-401.931289,-401.970888,9
71439,CC12CC3C1C2OC3=O,4.6013,71.44,-0.2595,0.0104,0.27,0.137223,28.325,-421.841111,-421.834002,-421.833058,-421.872416,9
71440,CC12CC3C1N2CC3=O,2.7119,75.36,-0.2323,-0.0153,0.217,0.148398,29.606,-401.937186,-401.929761,-401.928816,-401.968805,9
71441,CC12CC3N1C2CC3=O,3.0747,75.18,-0.2404,-0.0211,0.2193,0.148549,29.641,-401.943221,-401.93573,-401.934786,-401.974963,9
71442,CC12CN3C1C2CC3=O,4.1902,75.14,-0.2396,-0.0081,0.2315,0.148562,29.484,-401.934918,-401.9275,-401.926556,-401.966588,9
71443,CC12CN3C1C2NC3=O,5.0585,71.62,-0.2263,0.0248,0.2511,0.137499,29.048,-417.994224,-417.986904,-417.98596,-418.025655,9
71444,CC12CN3C1C2OC3=O,5.1604,67.61,-0.2541,0.0081,0.2622,0.125286,27.452,-437.87177,-437.864779,-437.863835,-437.903029,9
71445,CC12NC3C1C2OC3=N,3.9814,73.55,-0.2258,0.0183,0.2441,0.137716,28.716,-417.968103,-417.960972,-417.960027,-417.999354,9
71446,CC12NC3C1C2OC3=O,5.4277,68.0,-0.2347,0.0027,0.2374,0.125544,27.776,-437.868951,-437.861964,-437.86102,-437.900137,9
71447,CC12OC3C1C2CC3=O,3.7967,71.82,-0.2354,-0.0217,0.2137,0.136041,29.017,-421.815052,-421.807707,-421.806763,-421.846688,9
71448,CC12OC3C1C2NC3=O,4.6157,68.7,-0.2258,0.0085,0.2343,0.125215,28.344,-437.876419,-437.869297,-437.868352,-437.907667,9
71449,CC12OC3C1C2OC3=N,3.7674,70.16,-0.2361,0.0061,0.2421,0.12495,27.904,-437.852254,-437.845229,-437.844285,-437.883476,9
71450,CC12OC3C1C2OC3=O,4.9512,64.67,-0.2498,-0.0103,0.2395,0.112783,26.948,-457.752236,-457.745355,-457.744411,-457.783398,9
71451,NC12CN3C1C2OC3=N,4.0669,69.33,-0.2361,0.0235,0.2596,0.126569,28.006,-434.013564,-434.006645,-434.005701,-434.044621,9
71452,OC12CC3C1C2CC3=O,2.6841,71.29,-0.2354,-0.0108,0.2246,0.136684,29.264,-421.821692,-421.814444,-421.8135,-421.853118,9
71453,OC12CC3C1C2NC3=O,3.4751,67.79,-0.2281,0.0252,0.2533,0.125724,28.767,-437.884698,-437.87757,-437.876626,-437.915885,9
71454,OC12CC3C1C2OC3=N,2.4899,69.16,-0.242,0.0235,0.2655,0.125644,28.164,-437.861664,-437.854696,-437.853751,-437.892769,9
71455,OC12CC3C1C2OC3=O,3.4587,63.8,-0.2585,0.0064,0.2649,0.113491,27.195,-457.763018,-457.756204,-457.75526,-457.794043,9
71456,OC12CN3C1C2CC3=O,4.0253,67.72,-0.2405,-0.0119,0.2286,0.124941,28.292,-437.85658,-437.849504,-437.84856,-437.88791,9
71457,OC12CN3C1C2NC3=O,4.8403,64.01,-0.2244,0.0202,0.2446,0.113833,27.894,-453.914912,-453.907917,-453.906973,-453.946016,9
71458,OC12CN3C1C2OC3=N,3.8306,65.42,-0.2402,0.0198,0.2601,0.113718,27.248,-453.88967,-453.882865,-453.881921,-453.920671,9
71459,OC12CN3C1C2OC3=O,4.3633,60.12,-0.2513,0.0036,0.2548,0.1016,26.268,-473.792475,-473.785823,-473.784879,-473.823391,9
71460,CC12CC3(C#C)C(O1)C23,1.5078,80.8,-0.2253,0.036,0.2614,0.133941,31.618,-384.598922,-384.590972,-384.590028,-384.630922,9
71461,CC12CC3(C#N)C(N1)C23,4.1961,79.05,-0.2407,0.0207,0.2614,0.136919,29.899,-380.829982,-380.822373,-380.821429,-380.861814,9
71462,CC12CC3(C#N)C(O1)C23,4.24,74.84,-0.2539,0.0149,0.2688,0.123839,29.364,-400.705737,-400.698184,-400.697239,-400.737552,9
71463,CC12CC3C1C3(C2)C#C,1.1421,88.17,-0.2288,0.0447,0.2736,0.158394,32.871,-348.681692,-348.673563,-348.672619,-348.713773,9
71464,CC12CC3C1C3(C2)C#N,4.7802,82.01,-0.2661,0.0242,0.2903,0.148374,30.583,-364.789572,-364.781849,-364.780904,-364.821462,9
71465,CC12CC3C1C3(N2)C#N,5.0181,78.43,-0.2462,0.0106,0.2568,0.136788,29.885,-380.826601,-380.819014,-380.81807,-380.858402,9
71466,CC12CC3C1C3(O2)C#C,1.953,80.75,-0.2258,0.0204,0.2461,0.133891,31.527,-384.59721,-384.589298,-384.588354,-384.629174,9
71467,CC12CC3C1C3(O2)C#N,5.1493,74.74,-0.2537,-0.0023,0.2514,0.123668,29.374,-400.70152,-400.693985,-400.693041,-400.733307,9
71468,CC12CC3N1C3(C2)C#C,1.8821,84.27,-0.238,0.0268,0.2648,0.146848,31.912,-364.73215,-364.724136,-364.723192,-364.76419,9
71469,CC12CC3N1C3(C2)C#N,5.1254,78.19,-0.2671,0.0049,0.272,0.136654,29.756,-380.837583,-380.829945,-380.829001,-380.869443,9
71470,CC12CN3C1C3(C2)C#C,2.2977,84.37,-0.2333,0.0354,0.2686,0.14663,31.945,-364.717283,-364.709284,-364.70834,-364.749297,9
71471,CC12CN3C1C3(C2)C#N,5.594,78.24,-0.2609,0.0139,0.2749,0.136466,29.782,-380.823153,-380.81553,-380.814586,-380.854989,9
71472,OC12CC3C1C3(C2)C#C,1.3186,80.39,-0.2317,0.0423,0.2739,0.134542,31.846,-384.605809,-384.597823,-384.596879,-384.637889,9
71473,OC12CC3C1C3(C2)C#N,4.6761,74.41,-0.2643,0.0217,0.286,0.124481,29.563,-400.71318,-400.705597,-400.704653,-400.745075,9
71474,OC12CN3C1C3(C2)C#C,2.4527,76.74,-0.2382,0.0319,0.2701,0.123195,30.629,-400.642621,-400.635003,-400.634059,-400.674259,9
71475,OC12CN3C1C3(C2)C#N,4.7865,70.84,-0.265,0.0105,0.2755,0.113005,28.457,-416.748003,-416.740768,-416.739824,-416.779456,9
71476,CC12CC3(C=O)C(O1)C23,3.2222,74.76,-0.2405,-0.0223,0.2182,0.134161,30.294,-421.777683,-421.769786,-421.768842,-421.810018,9
71477,CC12CC3C1C3(C2)C=O,3.1908,81.56,-0.2419,-0.0207,0.2213,0.158557,31.545,-385.861238,-385.853119,-385.852175,-385.893685,9
71478,CC12CC3C1C3(O2)C=O,3.1177,74.25,-0.242,-0.0316,0.2104,0.133933,30.365,-421.778149,-421.770208,-421.769264,-421.810499,9
71479,CC12CC3N1C3(C2)C=O,3.9607,77.52,-0.2469,-0.0364,0.2105,0.146848,30.728,-401.909153,-401.901089,-401.900144,-401.941687,9
71480,CC12CN3C1C3(C2)C=O,3.6558,77.84,-0.2467,-0.0267,0.22,0.146959,30.629,-401.898457,-401.890515,-401.889571,-401.930779,9
71481,OC12CC3C1C3(C2)C=O,3.4253,74.0,-0.2432,-0.0239,0.2193,0.134729,30.501,-421.785566,-421.777601,-421.776657,-421.817993,9
71482,OC12CN3C1C3(C2)C=O,2.6785,70.51,-0.2502,-0.0302,0.22,0.123549,29.293,-437.824215,-437.816666,-437.815722,-437.856147,9
71483,CC12C=CC3C1CC23O,1.2775,79.47,-0.2154,0.0112,0.2266,0.15901,31.971,-385.841437,-385.833644,-385.8327,-385.872969,9
71484,CC12C=CC3N1CC23O,1.5383,75.87,-0.2211,-0.0029,0.2182,0.147413,31.183,-401.874075,-401.866368,-401.865424,-401.905611,9
71485,CC12CC3C1C=CC23C,0.2579,86.78,-0.2154,0.0099,0.2252,0.182525,33.151,-349.914062,-349.906024,-349.90508,-349.945785,9
71486,CC12CC3C1C=CC23O,1.0645,79.37,-0.221,0.005,0.2261,0.159119,31.893,-385.840996,-385.833277,-385.832332,-385.872385,9
71487,CC12CN3C1C=CC23C,1.8704,82.75,-0.2095,-0.003,0.2066,0.170941,32.414,-365.943884,-365.935945,-365.935001,-365.97557,9
71488,CC12NC3C1C=CC23O,1.9889,75.54,-0.2229,-0.0025,0.2205,0.147746,31.172,-401.87613,-401.86852,-401.867576,-401.90747,9
71489,CC12OC3C1C=CC23C,1.6463,79.17,-0.2265,-0.0026,0.2239,0.157983,32.089,-385.830287,-385.822389,-385.821444,-385.861916,9
71490,CC12OC3C1C=CC23O,2.4621,71.91,-0.2235,-0.0076,0.2158,0.134146,31.044,-421.751912,-421.744172,-421.743228,-421.783475,9
71491,OC12CC3C1C=CC23O,1.6421,71.88,-0.2203,0.005,0.2253,0.135579,30.69,-421.768193,-421.760733,-421.759789,-421.799379,9
71492,CC12CC3C1C=CC3C2,0.2544,86.03,-0.225,0.02,0.245,0.185734,30.231,-349.954205,-349.947254,-349.94631,-349.984882,9
71493,CC12CC3C1C=CC3O2,1.2324,79.14,-0.2362,0.0082,0.2445,0.161319,29.043,-385.878502,-385.871724,-385.87078,-385.909078,9
71494,CC12CC3C=CC1C3O2,1.5111,78.45,-0.2288,0.0095,0.2384,0.161453,28.994,-385.87856,-385.87177,-385.870826,-385.909183,9
71495,OC12CC3C1C=CC3C2,1.3693,78.36,-0.2277,0.0169,0.2446,0.162169,29.079,-385.878832,-385.872121,-385.871177,-385.909332,9
71496,OC12CN3C1C=CC3C2,2.1928,74.5,-0.2185,0.0075,0.226,0.150486,28.278,-401.909315,-401.902677,-401.901733,-401.939835,9
71497,CC12CC3C1C(=O)CN23,2.4242,76.12,-0.2207,-0.0167,0.2041,0.148335,29.418,-401.914881,-401.907558,-401.906614,-401.946395,9
71498,CC12CC3C1CC(=O)C23,3.1437,79.8,-0.2309,-0.0092,0.2216,0.160296,30.019,-385.88431,-385.876895,-385.875951,-385.915921,9
71499,CC12CC3C1NC(=O)C23,3.7953,75.95,-0.2356,0.0157,0.2513,0.149256,29.568,-401.945623,-401.938325,-401.93738,-401.97699,9
71500,CC12CC3C1OC(=N)C23,3.0075,77.5,-0.2511,0.0218,0.2729,0.149334,28.994,-401.928367,-401.921209,-401.920265,-401.959679,9
71501,CC12CC3C1OC(=O)C23,4.4007,71.91,-0.2622,0.0036,0.2658,0.137185,28.023,-421.829194,-421.822195,-421.821251,-421.860419,9
71502,CC12CN3C1CC(=O)C23,3.5011,76.13,-0.24,-0.0233,0.2167,0.148437,29.374,-401.909319,-401.901966,-401.901021,-401.940932,9
71503,CC12NC3C1NC(=O)C23,2.403,72.15,-0.2278,0.0081,0.2358,0.137667,29.003,-417.978658,-417.971427,-417.970482,-418.01003,9
71504,CC12NC3C1OC(=N)C23,1.6354,73.75,-0.2433,0.0127,0.256,0.137725,28.398,-417.960182,-417.953105,-417.952161,-417.99148,9
71505,CC12NC3C1OC(=O)C23,3.2898,68.16,-0.2439,-0.0059,0.238,0.125546,27.452,-437.860609,-437.853687,-437.852743,-437.891821,9
71506,CC12OC3C1CC(=O)C23,2.0119,71.98,-0.2309,-0.0214,0.2096,0.135585,29.078,-421.795681,-421.788371,-421.787426,-421.827288,9
71507,CC12OC3C1NC(=O)C23,2.7095,68.41,-0.2356,0.0034,0.2389,0.12442,28.651,-437.856612,-437.849406,-437.848461,-437.887994,9
71508,CC12OC3C1OC(=N)C23,1.6005,69.93,-0.2487,0.0079,0.2566,0.124474,28.036,-437.837623,-437.830579,-437.829634,-437.868923,9
71509,CC12OC3C1OC(=O)C23,2.5552,64.44,-0.2519,-0.0111,0.2408,0.112274,27.103,-457.737894,-457.730996,-457.730052,-457.769115,9
71510,OC12CC3C1CC(=O)C23,3.2413,72.6,-0.2317,-0.0096,0.2221,0.136894,28.742,-421.811887,-421.804809,-421.803865,-421.843169,9
71511,OC12CC3C1NC(=O)C23,3.7594,68.71,-0.2374,0.0138,0.2512,0.125842,28.248,-437.872506,-437.865553,-437.864609,-437.903555,9
71512,OC12CC3C1OC(=N)C23,4.1049,70.26,-0.2468,0.0218,0.2686,0.125755,27.787,-437.853058,-437.846201,-437.845257,-437.884082,9
71513,OC12CC3C1OC(=O)C23,5.3162,64.69,-0.2646,0.0032,0.2678,0.113588,26.817,-457.753944,-457.747236,-457.746292,-457.784905,9
71514,OC12CN3C1CC(=O)C23,3.196,69.24,-0.2421,-0.0246,0.2175,0.125085,28.03,-437.839283,-437.832288,-437.831344,-437.870528,9
71515,CC12CC3C1CC23C#C,0.7016,87.58,-0.2466,0.042,0.2886,0.158174,32.614,-348.657717,-348.64957,-348.648626,-348.689924,9
71516,CC12CC3C1CC23C#N,4.2699,81.66,-0.2899,0.0219,0.3118,0.148066,30.442,-364.765018,-364.757256,-364.756312,-364.797027,9
71517,CC12CC3C1NC23C#N,4.3122,78.04,-0.2507,0.0046,0.2553,0.136611,29.721,-380.796758,-380.78913,-380.788186,-380.828672,9
71518,CC12CC3C1OC23C#C,1.9925,79.83,-0.2343,0.0135,0.2477,0.133812,31.331,-384.568975,-384.561026,-384.560082,-384.601083,9
71519,CC12CC3C1OC23C#N,4.6127,74.04,-0.2579,-0.0091,0.2489,0.123498,29.285,-400.672287,-400.664694,-400.66375,-400.704215,9
71520,CC12CC3N1CC23C#C,1.3349,83.45,-0.2398,0.0327,0.2725,0.146439,31.875,-364.690442,-364.682395,-364.681451,-364.722607,9
71521,CC12CC3N1CC23C#N,2.5472,77.73,-0.2583,0.0118,0.2701,0.136181,29.811,-380.796528,-380.788833,-380.787889,-380.828522,9
71522,CC12CN3C1CC23C#C,2.0454,83.78,-0.2317,0.0227,0.2544,0.146358,31.914,-364.687944,-364.679881,-364.678937,-364.720109,9
71523,CC12CN3C1CC23C#N,4.6093,77.9,-0.2531,0.0016,0.2547,0.136125,29.818,-380.792863,-380.785171,-380.784227,-380.824832,9
71524,CC12NC3C1CC23C#N,3.2794,78.01,-0.2463,0.0128,0.2591,0.136576,29.796,-380.801046,-380.793371,-380.792427,-380.83305,9
71525,CC12NC3C1NC23C#C,1.0339,80.23,-0.2275,0.0164,0.2439,0.135273,31.193,-380.726788,-380.718866,-380.717922,-380.75891,9
71526,CC12NC3C1NC23C#N,3.0252,74.5,-0.2487,-0.0054,0.2433,0.124944,29.143,-396.831263,-396.823698,-396.822753,-396.863204,9
71527,CC12NC3C1OC23C#C,1.5618,76.27,-0.2393,0.0036,0.243,0.122245,30.673,-400.603004,-400.595142,-400.594198,-400.635109,9
71528,CC12NC3C1OC23C#N,3.2319,70.62,-0.2601,-0.0191,0.241,0.111832,28.673,-416.705533,-416.698018,-416.697074,-416.737464,9
71529,CC12OC3C1CC23C#C,1.7073,79.94,-0.2338,0.0322,0.266,0.133678,31.495,-384.57304,-384.56503,-384.564086,-384.60523,9
71530,CC12OC3C1CC23C#N,4.4522,74.19,-0.2557,0.0104,0.2661,0.123494,29.347,-400.678934,-400.671305,-400.670361,-400.710923,9
71531,CC12OC3C1NC23C#C,0.9092,76.5,-0.2404,0.0159,0.2563,0.122062,30.79,-400.604414,-400.596523,-400.595579,-400.63654,9
71532,CC12OC3C1NC23C#N,3.9698,70.78,-0.263,-0.0067,0.2563,0.111754,28.717,-416.708195,-416.700669,-416.699725,-416.740132,9
71533,CC12OC3C1OC23C#C,0.6267,72.73,-0.2472,0.0021,0.2493,0.108963,30.274,-420.480057,-420.472225,-420.471281,-420.51217,9
71534,CC12OC3C1OC23C#N,3.8698,67.07,-0.2717,-0.0215,0.2502,0.098566,28.255,-436.581814,-436.574334,-436.57339,-436.613748,9
71535,NC12CC3C1NC23C#N,7.5793,104.09,-0.1378,-0.0659,0.0719,0.122176,32.439,-396.821921,-396.813355,-396.812411,-396.855011,9
71536,NC12CC3C1OC23C#N,3.8134,71.49,-0.2453,-0.0085,0.2368,0.112764,28.848,-416.72025,-416.712861,-416.711916,-416.75196,9
71537,NC12CN3C1CC23C#N,4.1071,75.28,-0.2515,0.0027,0.2542,0.125291,29.44,-396.841634,-396.834114,-396.83317,-396.873406,9
71538,OC12CC3C1CC23C#C,1.8564,80.16,-0.2458,0.0435,0.2893,0.134676,31.408,-384.583293,-384.575431,-384.574486,-384.615226,9
71539,OC12CC3C1CC23C#N,3.3834,74.49,-0.272,0.0179,0.2899,0.124696,29.119,-400.692264,-400.684854,-400.68391,-400.723953,9
71540,OC12CC3C1NC23C#C,1.467,76.63,-0.2361,0.023,0.2591,0.123467,30.454,-400.618985,-400.611386,-400.610442,-400.650715,9
71541,OC12CC3C1NC23C#N,4.3358,70.92,-0.2586,0.0011,0.2598,0.113218,28.315,-416.723784,-416.716565,-416.715621,-416.755328,9
71542,OC12CC3C1OC23C#C,2.8696,72.74,-0.2328,0.0103,0.2431,0.110198,30.148,-420.493246,-420.485571,-420.484627,-420.525138,9
71543,OC12CC3C1OC23C#N,4.4561,67.15,-0.2571,-0.012,0.2451,0.099938,28.028,-436.59634,-436.589064,-436.58812,-436.627997,9
71544,OC12CN3C1CC23C#C,1.6665,76.7,-0.2461,0.0184,0.2646,0.123019,30.557,-400.617758,-400.610049,-400.609105,-400.649593,9
71545,OC12CN3C1CC23C#N,3.4629,71.04,-0.2703,-0.0022,0.2681,0.112765,28.441,-416.72238,-416.715052,-416.714107,-416.754012,9
71546,CC12CC3C1CC23C=O,3.0357,81.5,-0.2414,-0.0259,0.2155,0.158286,31.39,-385.832552,-385.824425,-385.823481,-385.865149,9
71547,CC12CC3C1NC23C=O,3.5942,77.97,-0.2364,-0.0319,0.2046,0.146821,30.681,-401.866491,-401.85849,-401.857546,-401.898987,9
71548,CC12CC3C1OC23C=O,4.3233,74.12,-0.2452,-0.0371,0.208,0.133806,30.174,-421.74313,-421.735198,-421.734254,-421.775574,9
71549,CC12CC3N1CC23C=O,2.2147,77.43,-0.2271,-0.0359,0.1911,0.146357,30.811,-401.863702,-401.855599,-401.854655,-401.896403,9
71550,CC12CN3C1CC23C=O,3.1788,77.51,-0.2423,-0.0388,0.2035,0.146299,30.826,-401.861808,-401.853696,-401.852752,-401.894529,9
71551,CC12NC3C1NC23C=O,1.688,73.9,-0.2311,-0.0452,0.186,0.135252,30.109,-417.902102,-417.894132,-417.893187,-417.93468,9
71552,CC12NC3C1OC23C=O,3.1186,70.45,-0.24,-0.0448,0.1951,0.122073,29.61,-437.775552,-437.767666,-437.766722,-437.808073,9
71553,CC12OC3C1CC23C=O,2.3417,73.62,-0.2332,-0.0341,0.1991,0.133763,30.311,-421.748098,-421.740069,-421.739125,-421.780775,9
71554,CC12OC3C1NC23C=O,2.3326,70.29,-0.2394,-0.0409,0.1985,0.122119,29.632,-437.779147,-437.771261,-437.770317,-437.811676,9
71555,CC12OC3C1OC23C=O,2.8673,66.71,-0.2457,-0.0469,0.1988,0.108906,29.164,-457.653742,-457.645894,-457.64495,-457.686271,9
71556,OC12CC3C1CC23C=O,1.4939,74.31,-0.2424,-0.0323,0.21,0.134881,30.095,-421.759893,-421.752069,-421.751125,-421.79233,9
71557,OC12CC3C1NC23C=O,3.1591,70.92,-0.2447,-0.0332,0.2115,0.12359,29.185,-437.794592,-437.787042,-437.786097,-437.826663,9
71558,OC12CC3C1OC23C=O,3.4554,67.25,-0.2508,-0.0387,0.2121,0.110505,28.723,-457.670134,-457.662625,-457.661681,-457.702193,9
71559,OC12CN3C1CC23C=O,1.0011,69.46,-0.2596,-0.0509,0.2088,0.123087,29.304,-437.791353,-437.783598,-437.782654,-437.823987,9
71560,CC12CC3C1CC2C3=O,3.279,78.94,-0.2289,-0.0011,0.2278,0.160662,29.805,-385.882397,-385.87514,-385.874196,-385.913649,9
71561,CC12CC3C1OC2C3=O,3.5902,71.32,-0.228,-0.0177,0.2102,0.136483,28.443,-421.797176,-421.790108,-421.789164,-421.82836,9
71562,CC12CC3N1CC2C3=O,2.477,75.18,-0.2201,-0.0121,0.208,0.148918,29.05,-401.91651,-401.909375,-401.908431,-401.947669,9
71563,CC12NC3C1NC2C3=O,4.8321,71.5,-0.2218,-0.0122,0.2096,0.137482,28.674,-417.947265,-417.940206,-417.939262,-417.978373,9
71564,CC12NC3C1OC2C3=O,4.0726,67.77,-0.2242,-0.0239,0.2002,0.124751,27.931,-437.829721,-437.822742,-437.821798,-437.860832,9
71565,CC12OC3C1CC2C3=O,3.6229,71.3,-0.2265,-0.0156,0.2109,0.136369,28.538,-421.801214,-421.794126,-421.793182,-421.832415,9
71566,CC12OC3C1NC2C3=O,4.1622,67.71,-0.2233,-0.0226,0.2007,0.124742,27.969,-437.831665,-437.824675,-437.82373,-437.862796,9
71567,CC12OC3C1OC2C3=O,3.1167,64.1,-0.2298,-0.0348,0.195,0.112052,27.167,-457.713422,-457.706537,-457.705593,-457.744527,9
71568,OC12CC3C1CC2C3=O,2.2764,71.71,-0.2335,-0.0053,0.2282,0.137064,28.665,-421.807508,-421.800519,-421.799574,-421.838527,9
71569,OC12CC3C1NC2C3=O,3.431,67.9,-0.2241,-0.0108,0.2134,0.125573,28.044,-437.838876,-437.831988,-437.831043,-437.869837,9
71570,OC12CC3C1OC2C3=O,3.1562,64.17,-0.2326,-0.022,0.2105,0.112678,27.378,-457.71952,-457.712679,-457.711735,-457.750529,9
71571,CC12CC3(C)OC1C3N2,1.6355,78.34,-0.227,0.0792,0.3063,0.171465,31.912,-403.110681,-403.102889,-403.101945,-403.142293,9
71572,CC12CC3(C)OC1C3O2,0.4775,74.58,-0.2358,0.0752,0.311,0.158519,31.356,-422.991531,-422.983793,-422.982849,-423.023133,9
71573,CC12CC3(O)CC1C3O2,1.0053,74.19,-0.2236,0.0768,0.3004,0.159365,31.413,-422.992367,-422.984796,-422.983852,-423.023699,9
71574,CC12CC3C1CC3(C)C2,0.0132,89.44,-0.2637,0.0949,0.3587,0.207079,33.877,-351.141492,-351.133428,-351.132483,-351.173192,9
71575,CC12CC3C1CC3(C)O2,1.2396,82.43,-0.2352,0.0948,0.3301,0.182571,32.77,-387.070125,-387.062201,-387.061257,-387.101775,9
71576,CC12CC3C1CC3(O)C2,1.3143,81.91,-0.2509,0.0803,0.3312,0.183645,32.628,-387.06805,-387.060332,-387.059388,-387.099422,9
71577,CC12CC3C1OC3(C)C2,1.5165,81.85,-0.2321,0.0922,0.3243,0.182844,32.637,-387.067395,-387.05948,-387.058536,-387.099066,9
71578,CC12CC3N1CC3(O)C2,0.5981,78.17,-0.226,0.0718,0.2977,0.171985,31.852,-403.105023,-403.097408,-403.096464,-403.136348,9
71579,CC12CN3C1CC3(C)C2,1.5468,85.58,-0.221,0.0906,0.3116,0.195366,33.162,-367.178548,-367.170553,-367.169608,-367.210247,9
71580,OC12CC3C1CC3(O)C2,0.8761,74.46,-0.2518,0.0749,0.3267,0.1601,31.47,-422.99344,-422.985983,-422.985039,-423.024601,9
71581,CC12CC3C1C=CCN23,1.052,83.95,-0.2106,0.0152,0.2258,0.172589,30.614,-365.959895,-365.952534,-365.95159,-365.991104,9
71582,CC12CC3C1CC=CC23,0.2844,87.42,-0.2273,0.0203,0.2475,0.184953,30.958,-349.931918,-349.924528,-349.923584,-349.963172,9
71583,CC12CC3C1OC=NC23,1.8905,74.83,-0.244,0.0143,0.2583,0.150121,28.168,-401.92472,-401.917792,-401.916848,-401.955696,9
71584,CC12CN3C1CC=CC23,1.8705,83.73,-0.2191,0.0074,0.2265,0.173211,30.298,-365.958839,-365.951513,-365.950569,-365.990092,9
71585,CC12NC3C1OC=NC23,0.6046,71.19,-0.2316,0.0068,0.2385,0.138529,27.513,-417.958574,-417.951731,-417.950787,-417.989536,9
71586,CC12OC3C1CC=CC23,1.9601,79.61,-0.2281,0.0097,0.2379,0.160325,29.981,-385.847191,-385.839889,-385.838945,-385.878473,9
71587,CC12OC3C1OC=NC23,1.2279,67.35,-0.2373,0.0016,0.2389,0.125377,27.143,-437.836258,-437.829431,-437.828487,-437.867251,9
71588,OC12CC3C1CC=CC23,1.0356,80.14,-0.2235,0.0199,0.2434,0.161533,29.728,-385.859061,-385.85198,-385.851036,-385.890026,9
71589,OC12CC3C1OC=NC23,1.8164,67.6,-0.243,0.0119,0.255,0.126574,26.961,-437.849997,-437.843366,-437.842422,-437.880686,9
71590,OC12CN3C1CC=CC23,1.4425,76.78,-0.2314,0.0057,0.2371,0.149773,29.048,-401.888586,-401.881564,-401.88062,-401.91955,9
71591,CC12CC3C1CCC23C,0.2136,89.27,-0.2677,0.0855,0.3533,0.206864,34.244,-351.139872,-351.13148,-351.130536,-351.172033,9
71592,CC12CC3C1CCC23O,1.2369,81.88,-0.2502,0.0761,0.3263,0.18346,33.019,-387.067587,-387.059497,-387.058553,-387.099437,9
71593,CC12CC3C1COC23C,1.3039,82.11,-0.229,0.0929,0.3219,0.182831,32.761,-387.064679,-387.056552,-387.055608,-387.096645,9
71594,CC12CC3C1OCC23C,1.5867,81.81,-0.2309,0.0824,0.3134,0.182983,32.7,-387.061206,-387.053087,-387.052143,-387.093168,9
71595,CC12CC3C1OCC23O,1.254,74.51,-0.2356,0.0629,0.2985,0.159472,31.492,-422.986055,-422.978212,-422.977268,-423.017762,9
71596,CC12CC3N1CCC23O,1.8396,78.36,-0.2253,0.0694,0.2947,0.17151,32.413,-403.100762,-403.092733,-403.091789,-403.132601,9
71597,CC12CCC3C1CC23O,1.1304,81.91,-0.2515,0.0794,0.3309,0.183571,32.976,-387.06771,-387.05964,-387.058696,-387.099557,9
71598,CC12CCC3C1OC23C,1.8978,81.62,-0.2233,0.0799,0.3032,0.182343,33.198,-387.056214,-387.047948,-387.047004,-387.088328,9
71599,CC12CCC3N1CC23O,1.4454,78.49,-0.2364,0.0747,0.3111,0.171845,32.288,-403.10144,-403.093426,-403.092482,-403.133325,9
71600,CC12CN3C1CCC23C,1.8057,85.5,-0.2188,0.0831,0.3019,0.195237,33.562,-367.170823,-367.162501,-367.161557,-367.203005,9
71601,CC12COC3C1CC23O,1.5073,74.47,-0.2267,0.0752,0.3019,0.15949,31.521,-422.987482,-422.979631,-422.978687,-423.019199,9
71602,CC12COC3C1OC23C,1.4639,74.39,-0.2328,0.0794,0.3122,0.158334,31.652,-422.974359,-422.966352,-422.965408,-423.006309,9
71603,CC12NC3C1OCC23O,2.1805,70.84,-0.2283,0.0531,0.2814,0.148079,30.782,-439.018854,-439.011132,-439.010188,-439.05049,9
71604,CC12OC3C1CCC23O,1.5943,74.16,-0.2344,0.0774,0.3117,0.159422,31.424,-422.98484,-422.977099,-422.976155,-423.016491,9
71605,CC12OC3C1COC23C,1.1729,74.71,-0.2313,0.082,0.3133,0.158253,31.697,-422.97773,-422.969735,-422.96879,-423.009648,9
71606,CC12OC3C1OCC23O,0.4935,67.1,-0.2415,0.0605,0.302,0.135164,30.056,-458.899544,-458.89199,-458.891045,-458.931103,9
71607,CC12OCC3C1CC23O,2.4962,74.86,-0.2304,0.0749,0.3053,0.159462,31.486,-422.990746,-422.982958,-422.982014,-423.022363,9
71608,OC12CC3C1CCC23O,1.7982,74.34,-0.2481,0.0683,0.3163,0.160187,31.704,-422.995606,-422.98786,-422.986916,-423.027126,9
71609,OC12CC3C1OCC23O,2.6316,67.09,-0.2374,0.0558,0.2933,0.136061,30.204,-458.912057,-458.904577,-458.903633,-458.943378,9
71610,CC12CC3C1CCC3C2,0.0901,87.96,-0.2716,0.0866,0.3581,0.209645,31.638,-351.170773,-351.163434,-351.16249,-351.201859,9
71611,CC12CC3C1CCC3O2,1.3846,81.1,-0.2298,0.0887,0.3185,0.185324,30.401,-387.096665,-387.089493,-387.088549,-387.127674,9
71612,CC12CC3C1COC3C2,1.6595,80.72,-0.2346,0.0859,0.3206,0.185614,30.117,-387.091255,-387.084155,-387.083211,-387.122214,9
71613,CC12CC3C1COC3O2,2.5016,73.59,-0.2409,0.0879,0.3288,0.161596,28.678,-423.02266,-423.01581,-423.014866,-423.053451,9
71614,CC12CC3C1OCC3C2,1.4241,80.82,-0.2303,0.0929,0.3232,0.185832,30.013,-387.092751,-387.085677,-387.084733,-387.123683,9
71615,CC12CC3C1OCC3O2,1.6492,74.08,-0.2241,0.0905,0.3147,0.161313,28.81,-423.015486,-423.008594,-423.00765,-423.046301,9
71616,CC12CC3CCC1C3O2,1.6963,80.22,-0.2331,0.0869,0.32,0.185526,30.367,-387.094325,-387.087149,-387.086205,-387.125373,9
71617,CC12CC3COC1C3O2,1.0282,73.33,-0.2419,0.0846,0.3265,0.161395,28.852,-423.015069,-423.008129,-423.007185,-423.045976,9
71618,CC12CC3OCC1C3O2,1.4025,73.14,-0.2305,0.0902,0.3207,0.161344,28.889,-423.012868,-423.005933,-423.004989,-423.04377,9
71619,OC12CC3C1CCC3C2,1.2413,80.54,-0.2473,0.079,0.3263,0.186235,30.43,-387.096752,-387.089692,-387.088748,-387.127606,9
71620,OC12CC3C1COC3C2,1.6485,73.39,-0.2389,0.0735,0.3123,0.162133,28.942,-423.01674,-423.009912,-423.008968,-423.047471,9
71621,OC12CC3C1OCC3C2,2.668,73.38,-0.2333,0.0746,0.3079,0.162143,28.919,-423.01734,-423.010502,-423.009558,-423.04808,9
71622,CC12CC3C1CCCC23,0.251,89.14,-0.2749,0.0857,0.3606,0.209032,32.314,-351.136966,-351.12923,-351.128286,-351.168594,9
71623,CC12CC3C1CCOC23,1.2631,82.02,-0.2333,0.0935,0.3268,0.18491,30.912,-387.058746,-387.051223,-387.050279,-387.090249,9
71624,CC12CC3C1COCC23,1.3883,82.27,-0.2415,0.0864,0.3279,0.184877,30.742,-387.054103,-387.04657,-387.045625,-387.085668,9
71625,CC12CC3C1OCCN23,0.1047,78.86,-0.2096,0.0924,0.302,0.172626,30.468,-403.086467,-403.079016,-403.078072,-403.11788,9
71626,CC12CC3C1OCOC23,1.3607,74.46,-0.2463,0.1011,0.3475,0.161156,29.275,-422.98511,-422.977897,-422.976953,-423.016374,9
71627,CC12CN3C1COCC23,2.6226,78.69,-0.227,0.081,0.308,0.17281,30.211,-403.07941,-403.071758,-403.070814,-403.111398,9
71628,CC12NC3C1OCOC23,1.0745,70.96,-0.2399,0.0818,0.3218,0.14954,28.627,-439.019466,-439.012336,-439.011392,-439.050715,9
71629,CC12OC3C1CCCC23,2.0998,81.36,-0.2246,0.0748,0.2993,0.18433,31.405,-387.052722,-387.045044,-387.0441,-387.084414,9
71630,CC12OC3C1CCOC23,1.9914,74.41,-0.2307,0.075,0.3057,0.160284,29.897,-422.972817,-422.965392,-422.964448,-423.004331,9
71631,CC12OC3C1COCC23,1.2651,74.57,-0.2329,0.0758,0.3087,0.16015,29.843,-422.968537,-422.96107,-422.960126,-423.000144,9
71632,CC12OC3C1OCOC23,0.6286,67.05,-0.2406,0.0686,0.3092,0.136388,28.268,-458.897118,-458.890001,-458.889057,-458.928392,9
71633,OC12CC3C1CCCC23,1.1869,81.71,-0.2513,0.0794,0.3307,0.185541,31.131,-387.065192,-387.057748,-387.056804,-387.09655,9
71634,OC12CC3C1CCOC23,1.437,74.32,-0.2343,0.0748,0.3091,0.16148,29.691,-422.985713,-422.978479,-422.977534,-423.01697,9
71635,OC12CC3C1COCC23,2.0067,74.83,-0.2411,0.0747,0.3158,0.161443,29.529,-422.981744,-422.974523,-422.973578,-423.013005,9
71636,OC12CC3C1OCOC23,1.2256,66.76,-0.2376,0.0818,0.3194,0.137715,28.031,-458.911027,-458.904143,-458.903199,-458.941979,9
71637,OC12CN3C1CCCC23,1.5526,78.29,-0.2353,0.0734,0.3087,0.173847,30.46,-403.095044,-403.08763,-403.086686,-403.126465,9
71638,OC12CN3C1COCC23,2.6114,71.6,-0.2408,0.0666,0.3073,0.149476,28.923,-439.009179,-439.001894,-439.00095,-439.040698,9
71639,CC12CC3C1C1C(C2)N31,1.8567,80.59,-0.2177,0.0802,0.2979,0.173476,29.152,-365.964967,-365.958184,-365.95724,-365.995522,9
71640,CC12CC3C4C(C1)C4C23,0.1919,84.28,-0.2361,0.0934,0.3295,0.185308,29.904,-349.926952,-349.920096,-349.919152,-349.957529,9
71641,CC12CC3C4C(C1)N4C23,1.7248,80.15,-0.2229,0.0807,0.3036,0.173777,29.01,-365.971495,-365.964726,-365.963782,-366.00206,9
71642,CC12CC3C4C(C13)N4C2,1.4481,80.53,-0.2301,0.0827,0.3127,0.173637,28.969,-365.964873,-365.95814,-365.957196,-365.995401,9
71643,CC12CC3C4C(O1)C2N34,0.6762,72.76,-0.2369,0.0607,0.2976,0.149629,27.579,-401.898717,-401.892185,-401.89124,-401.929146,9
71644,CC12CC3C4C(O1)C4C23,1.2707,76.97,-0.223,0.0876,0.3106,0.16101,28.59,-385.849806,-385.843171,-385.842227,-385.880249,9
71645,CC12CC3C4C3C1C4O2,1.7238,76.7,-0.2323,0.0802,0.3126,0.161275,28.457,-385.85636,-385.849741,-385.848797,-385.886802,9
71646,CC12CN3C4C(C1)C4C23,1.5569,80.51,-0.2044,0.08,0.2844,0.173666,28.984,-365.961397,-365.954659,-365.953714,-365.991928,9
71647,CC12CN3C4C(O1)C4C23,0.7791,73.22,-0.2031,0.0703,0.2734,0.149322,27.682,-401.881995,-401.875474,-401.874529,-401.9124,9
71648,CC12CN3C4C3C1C4O2,1.8042,73.02,-0.2219,0.0679,0.2898,0.149424,27.589,-401.892275,-401.885755,-401.88481,-401.922694,9
71649,OC12CC3C1C1C(C2)N31,1.5597,73.26,-0.224,0.0701,0.2941,0.149772,28.078,-401.890339,-401.883774,-401.88283,-401.920734,9
71650,OC12CC3C4C(C1)C4C23,1.2246,76.86,-0.2398,0.0788,0.3186,0.161622,28.833,-385.852846,-385.846205,-385.845261,-385.883268,9
71651,OC12CC3C4C(C1)N4C23,2.7197,72.83,-0.2267,0.0693,0.2961,0.150066,27.931,-401.896401,-401.889861,-401.888917,-401.926785,9
71652,OC12CC3C4C(C13)N4C2,1.3226,73.15,-0.2316,0.0706,0.3021,0.149889,27.923,-401.88981,-401.883286,-401.882341,-401.920184,9
71653,OC12CN3C4C(C1)C4C23,2.2862,73.27,-0.208,0.0732,0.2812,0.14991,27.94,-401.886737,-401.880196,-401.879252,-401.917134,9
71654,CC12CC3C(O1)C1C2N31,0.6329,72.27,-0.2364,0.0813,0.3177,0.150351,26.96,-401.917174,-401.910916,-401.909972,-401.947335,9
71655,CC12CC3C4C(C14)C3C2,0.079,83.68,-0.2512,0.0951,0.3463,0.185927,29.345,-349.945983,-349.939381,-349.938437,-349.976308,9
71656,CC12CC3C4C(C14)C3O2,1.399,76.25,-0.2448,0.0949,0.3397,0.161973,27.872,-385.875354,-385.868995,-385.868051,-385.905545,9
71657,CC12CC3C4C(C3C1)N24,1.5267,80.24,-0.2338,0.0928,0.3266,0.174158,28.504,-365.989648,-365.983155,-365.98221,-366.019912,9
71658,CC12CC3C4C1N4C3C2,1.8149,79.56,-0.2239,0.0852,0.3091,0.174395,28.417,-365.990034,-365.983533,-365.982588,-366.020333,9
71659,CC12OC3C4C(C14)C3O2,1.8825,68.59,-0.2612,0.0889,0.3501,0.137891,26.355,-421.80614,-421.8,-421.799056,-421.836267,9
71660,OC12CC3C4C(C14)C3C2,1.2747,76.11,-0.2483,0.0762,0.3245,0.162393,28.177,-385.869468,-385.863157,-385.862213,-385.899533,9
71661,OC12CC3C4C(C14)N3C2,1.1076,72.37,-0.2215,0.0681,0.2896,0.150783,27.28,-401.902522,-401.896319,-401.895375,-401.932549,9
71662,OC12CC3C4C1N4C3C2,2.6471,72.11,-0.228,0.0677,0.2956,0.150792,27.267,-401.912815,-401.906599,-401.905654,-401.942858,9
71663,CC12CC3C1CC1C2N31,1.7916,80.49,-0.2302,0.093,0.3232,0.174398,28.503,-365.995886,-365.989286,-365.988342,-366.026317,9
71664,CC12CC3C4C(CC13)C24,0.1028,84.22,-0.2529,0.0976,0.3504,0.1861,29.37,-349.953382,-349.946686,-349.945742,-349.983844,9
71665,CC12CC3C4C(CC13)N24,1.551,80.64,-0.2308,0.0964,0.3272,0.174343,28.543,-365.998052,-365.991459,-365.990514,-366.028461,9
71666,CC12CC3C4C(OC13)C24,1.3424,76.28,-0.2338,0.0975,0.3314,0.162139,27.827,-385.875164,-385.868716,-385.867772,-385.905523,9
71667,CC12CC3C4C1N4CC23,1.6779,80.19,-0.2344,0.0927,0.3271,0.174491,28.422,-365.992028,-365.985452,-365.984508,-366.022446,9
71668,CC12OC3C4C(CC13)C24,1.7551,76.4,-0.2336,0.0982,0.3317,0.161892,28.07,-385.87532,-385.868803,-385.867859,-385.905732,9
71669,CC12OC3C4C(OC13)C24,1.0328,68.71,-0.2462,0.0913,0.3376,0.137878,26.479,-421.796375,-421.790136,-421.789192,-421.826647,9
71670,CC12OC3C4C1N4CC23,1.2078,72.46,-0.2223,0.0846,0.3069,0.150112,27.197,-401.910467,-401.904067,-401.903123,-401.94082,9
71671,OC12CC3C1CC1C2N31,1.9149,72.99,-0.2302,0.0638,0.294,0.150794,27.368,-401.920194,-401.913873,-401.912929,-401.950369,9
71672,OC12CC3C4C(CC13)C24,1.2355,76.79,-0.2462,0.0784,0.3246,0.162685,28.097,-385.879393,-385.873051,-385.872107,-385.909515,9
71673,OC12CC3C4C(OC13)C24,1.7483,68.83,-0.2328,0.0722,0.305,0.138624,26.602,-421.799318,-421.793208,-421.792264,-421.82934,9
71674,OC12CC3C4C1N4CC23,2.7304,72.84,-0.2378,0.0704,0.3082,0.150979,27.182,-401.917531,-401.91131,-401.910366,-401.947597,9
71675,OC12CN3C4C(CC13)C24,0.7753,72.96,-0.2193,0.0688,0.2882,0.151004,27.251,-401.907593,-401.901375,-401.900431,-401.937648,9
71676,CC12CC3C1C1CC2N31,1.7454,80.97,-0.2196,0.085,0.3046,0.173814,28.563,-365.954797,-365.948168,-365.947224,-365.985248,9
71677,CC12CC3C4C(CC14)C23,0.0224,84.8,-0.2572,0.091,0.3482,0.185486,29.327,-349.916994,-349.910294,-349.90935,-349.947459,9
71678,CC12CC3C4C(OC14)C23,1.6247,76.93,-0.2361,0.0789,0.315,0.161523,27.837,-385.838289,-385.831824,-385.83088,-385.868633,9
71679,CC12CC3C4C1CN4C23,1.6331,80.65,-0.2197,0.0804,0.3,0.173915,28.449,-365.952572,-365.945975,-365.945031,-365.983008,9
71680,CC12CN3C4C(CC14)C23,1.6584,80.66,-0.2196,0.0766,0.2963,0.173995,28.419,-365.953122,-365.946535,-365.945591,-365.98355,9
71681,CC12CN3C4C(OC14)C23,1.1344,72.92,-0.2273,0.0592,0.2864,0.149896,26.952,-401.872034,-401.86568,-401.864736,-401.902342,9
71682,CC12OC3C4C(CC14)C23,1.595,76.93,-0.2344,0.0839,0.3183,0.161373,27.935,-385.841435,-385.834938,-385.833994,-385.871833,9
71683,CC12OC3C4C(OC14)C23,1.0606,69.1,-0.2257,0.0705,0.2963,0.137374,26.448,-421.759013,-421.752762,-421.751818,-421.789268,9
71684,CC12OC3C4C1CN4C23,1.2145,72.99,-0.2265,0.0638,0.2903,0.149703,27.059,-401.875054,-401.868672,-401.867728,-401.9054,9
71685,OC12CC3C1C1CC2N31,1.1264,73.66,-0.2194,0.067,0.2864,0.150177,27.424,-401.879726,-401.873344,-401.8724,-401.909965,9
71686,OC12CC3C4C(CC14)C23,1.4167,77.33,-0.2412,0.0703,0.3115,0.161864,28.187,-385.843584,-385.837159,-385.836215,-385.873795,9
71687,OC12CC3C4C(OC14)C23,1.4954,69.44,-0.2347,0.0699,0.3047,0.138239,26.401,-421.765354,-421.759313,-421.758369,-421.795308,9
71688,OC12CC3C4C1CN4C23,2.5313,73.34,-0.2222,0.0692,0.2915,0.150303,27.294,-401.877955,-401.871625,-401.87068,-401.908145,9
71689,OC12CN3C4C(CC14)C23,2.2961,73.33,-0.2213,0.0591,0.2805,0.150324,27.293,-401.878761,-401.872426,-401.871482,-401.908967,9
71690,OC12CN3C4C(OC14)C23,0.6033,65.59,-0.2275,0.0496,0.2771,0.126525,25.565,-437.797909,-437.791955,-437.791011,-437.827842,9
71691,CC12C3C4C1C4(O)CN23,1.3296,74.08,-0.2246,0.0642,0.2888,0.147926,30.365,-401.888016,-401.880624,-401.879679,-401.919221,9
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71693,CC12C3CC4(O)C(C13)C24,1.2683,77.88,-0.2118,0.0736,0.2855,0.159649,31.197,-385.846364,-385.838864,-385.83792,-385.877619,9
71694,CC12C3CC4(O)C(C14)N23,2.7341,73.97,-0.2168,0.0645,0.2813,0.14801,30.294,-401.890486,-401.883119,-401.882175,-401.921652,9
71695,CC12CC3C4C1C2C34C,0.1102,85.54,-0.2105,0.0929,0.3034,0.183299,32.343,-349.92615,-349.918321,-349.917377,-349.957732,9
71696,CC12CC3C4C1C2C34O,1.395,77.79,-0.2166,0.0803,0.2969,0.159595,31.226,-385.846297,-385.838802,-385.837858,-385.877527,9
71697,CC12CC3C4C1N2C34C,1.5092,81.82,-0.2163,0.0811,0.2973,0.171581,31.531,-365.973744,-365.966008,-365.965064,-366.005304,9
71698,CC12CC3C4N1C2C34O,2.7506,74.02,-0.2187,0.0733,0.292,0.148007,30.286,-401.890378,-401.883003,-401.882059,-401.921566,9
71699,CC12CC3N4C1C2C34C,1.8312,81.63,-0.2158,0.0819,0.2977,0.171654,31.47,-365.971474,-365.963753,-365.962809,-366.003,9
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71701,CC12OC3C4C1C2C34C,1.2256,77.76,-0.2228,0.0904,0.3132,0.159178,30.838,-385.846276,-385.838702,-385.837758,-385.877735,9
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71703,OC12CC3C4C1C2C34O,2.199,70.21,-0.2176,0.0714,0.289,0.135999,30.054,-421.766477,-421.759324,-421.75838,-421.797365,9
71704,CC12C3C4C3C1(O)CC24,1.1141,77.92,-0.2309,0.0757,0.3066,0.159032,31.248,-385.821554,-385.813911,-385.812967,-385.853027,9
71705,CC12C3C4C3C1(O)CN24,2.2017,73.95,-0.2121,0.0664,0.2785,0.147642,30.244,-401.857335,-401.849969,-401.849024,-401.888514,9
71706,CC12C3C4N3C1CC24O,1.2136,74.0,-0.2208,0.0633,0.2841,0.147465,30.293,-401.862558,-401.855049,-401.854105,-401.893951,9
71707,CC12C3CC1(O)C1C3N21,2.3697,73.79,-0.2259,0.0656,0.2915,0.147471,30.314,-401.86853,-401.861,-401.860056,-401.899962,9
71708,CC12C3C4C1CC2(C)N34,1.8119,81.46,-0.2182,0.0849,0.3031,0.171098,31.438,-365.941967,-365.934282,-365.933338,-365.973422,9
71709,CC12CC3C4C(N14)C23O,2.2435,74.33,-0.2178,0.0659,0.2837,0.147569,30.209,-401.866008,-401.858635,-401.857691,-401.897179,9
71710,CC12CC3C4C1C4C23C,0.2217,85.25,-0.2289,0.0884,0.3173,0.182733,32.318,-349.897289,-349.889491,-349.888547,-349.928796,9
71711,CC12CC3C4C1C4C23O,1.1107,77.78,-0.2162,0.0627,0.2789,0.159023,31.24,-385.820566,-385.812969,-385.812024,-385.851954,9
71712,CC12CC3C4C1N4C23C,1.774,81.03,-0.2227,0.0816,0.3043,0.171227,31.386,-365.945478,-365.937775,-365.936831,-365.976976,9
71713,CC12CC3N4C1C4C23C,2.0569,81.3,-0.2173,0.0756,0.2929,0.171139,31.391,-365.939375,-365.931684,-365.93074,-365.970849,9
71714,CC12CC3N4C1C4C23O,1.1857,74.08,-0.2186,0.0641,0.2828,0.147729,30.077,-401.863756,-401.85641,-401.855466,-401.894916,9
71715,CC12CN3C4C1C4C23C,1.6374,81.22,-0.2117,0.0847,0.2964,0.171117,31.479,-365.932746,-365.925081,-365.924137,-365.964166,9
71716,CC12OC3C4C1C4C23C,1.6782,77.55,-0.2386,0.0878,0.3264,0.158661,30.903,-385.823563,-385.815977,-385.815033,-385.855004,9
71717,CC12OC3C4C1C4C23O,0.4518,70.14,-0.2295,0.0634,0.293,0.135134,29.658,-421.746847,-421.739562,-421.738618,-421.778045,9
71718,CC12OC3C4C1N4C23C,0.6548,73.54,-0.2403,0.0713,0.3116,0.147069,29.963,-401.869367,-401.861893,-401.860949,-401.90077,9
71719,OC12CC3C4C1C4C23O,2.0892,70.26,-0.233,0.0618,0.2948,0.135568,29.974,-421.746001,-421.738643,-421.737699,-421.777292,9
71720,OC12CC3N4C1C4C23O,2.4433,66.58,-0.2234,0.0513,0.2747,0.123964,28.985,-437.786929,-437.779703,-437.778758,-437.81816,9
71721,CC12C3C4C(CC13O)N24,1.1247,73.85,-0.221,0.0616,0.2825,0.148132,30.199,-401.89071,-401.88333,-401.882386,-401.921903,9
71722,CC12C3C4C1C2(O)CN34,1.6063,73.83,-0.2233,0.063,0.2863,0.148148,30.194,-401.885941,-401.878557,-401.877613,-401.917145,9
71723,CC12C3C4CC1(O)C2C34,1.2113,77.7,-0.2111,0.0727,0.2837,0.159806,31.12,-385.846844,-385.839365,-385.838421,-385.878051,9
71724,CC12C3C4CC1(O)C2N34,1.1475,73.82,-0.219,0.0636,0.2827,0.148172,30.161,-401.888264,-401.880879,-401.879935,-401.919477,9
71725,CC12CC3C4C1C2(C)N34,1.7488,81.33,-0.2161,0.0809,0.297,0.171701,31.431,-365.970674,-365.962962,-365.962018,-366.002189,9
71726,CC12CC3C4C3C1(C)C24,0.1435,85.08,-0.2102,0.0921,0.3024,0.183315,32.344,-349.925172,-349.917345,-349.916401,-349.956741,9
71727,CC12CC3C4C3C1(C)N24,1.6334,81.26,-0.2156,0.0823,0.2979,0.171532,31.576,-365.972795,-365.965052,-365.964108,-366.004354,9
71728,CC12CC3C4C3C1(O)C24,1.3003,77.54,-0.2159,0.073,0.2889,0.159696,31.156,-385.846432,-385.838921,-385.837977,-385.87769,9
71729,CC12CC3C4N3C1C24C,1.9803,81.15,-0.2151,0.0787,0.2938,0.171714,31.388,-365.967843,-365.960088,-365.959144,-365.999462,9
71730,CC12CC3C4N3C1C24O,2.8521,73.71,-0.2173,0.0649,0.2823,0.148097,30.175,-401.888173,-401.880767,-401.879823,-401.919423,9
71731,CC12CN3C4C3C1(C)C24,1.7983,81.1,-0.2175,0.0785,0.296,0.171705,31.401,-365.96592,-365.958187,-365.957243,-365.997493,9
71732,CC12CN3C4C3C1(O)C24,1.5403,73.57,-0.2219,0.0657,0.2876,0.148058,30.222,-401.88583,-401.878417,-401.877472,-401.917087,9
71733,CC12OC3C4C3C1(C)C24,1.2433,77.3,-0.2224,0.0887,0.3111,0.159213,30.826,-385.845649,-385.838065,-385.837121,-385.877132,9
71734,CC12OC3C4C3C1(O)C24,0.569,69.78,-0.2193,0.0675,0.2868,0.135551,29.656,-421.765695,-421.758433,-421.757488,-421.796859,9
71735,OC12CC3C4C3C1(O)C24,2.1841,69.95,-0.2042,0.0583,0.2625,0.136208,29.858,-421.767345,-421.76023,-421.759286,-421.798179,9
71736,OC12CC3C4N3C1C24O,2.7363,66.27,-0.2153,0.0448,0.2601,0.124669,28.763,-437.806071,-437.799076,-437.798132,-437.836918,9
71737,OC12CN3C4C3C1(O)C24,2.5261,66.16,-0.214,0.0488,0.2628,0.124502,28.979,-437.8051,-437.798062,-437.797118,-437.835939,9
71738,CC12CC3C4C1CC2N34,1.772,80.3,-0.228,0.0909,0.3189,0.174568,28.409,-365.993033,-365.986506,-365.985562,-366.023351,9
71739,CC12CC3C4C3C1CC24,0.0665,84.01,-0.2527,0.0954,0.3481,0.186272,29.277,-349.950599,-349.943983,-349.943039,-349.980938,9
71740,CC12CC3C4C3C1OC24,1.8109,76.22,-0.2373,0.0906,0.3279,0.162132,27.893,-385.870811,-385.864403,-385.863458,-385.90104,9
71741,CC12CN3C4C3C1CC24,1.7036,80.03,-0.2341,0.0892,0.3233,0.174655,28.324,-365.989997,-365.983495,-365.982551,-366.020296,9
71742,CC12CN3C4C3C1OC24,1.2407,72.28,-0.2252,0.0775,0.3027,0.150379,27.009,-401.906109,-401.899802,-401.898858,-401.93631,9
71743,CC12OC3C4C3C1CC24,1.1789,76.26,-0.2349,0.0966,0.3315,0.162168,27.804,-385.876882,-385.870501,-385.869556,-385.907124,9
71744,CC12OC3C4C3C1OC24,0.9158,68.71,-0.2483,0.088,0.3363,0.137993,26.385,-421.795906,-421.789754,-421.78881,-421.826014,9
71745,OC12CC3C4C1CC2N34,1.2974,72.95,-0.2256,0.0662,0.2918,0.150952,27.249,-401.916225,-401.909995,-401.909051,-401.946252,9
71746,OC12CC3C4C3C1CC24,1.3385,76.63,-0.2462,0.074,0.3202,0.162721,28.101,-385.875149,-385.868824,-385.86788,-385.90521,9
71747,OC12CC3C4C3C1OC24,2.7878,68.87,-0.2344,0.0682,0.3026,0.138344,26.823,-421.79053,-421.784327,-421.783383,-421.820615,9
71748,OC12CN3C4C3C1CC24,1.474,72.71,-0.2357,0.0654,0.3011,0.151055,27.173,-401.912687,-401.906473,-401.905528,-401.942712,9
71749,OC12CN3C4C3C1NC24,1.8493,68.95,-0.2255,0.073,0.2986,0.14003,26.064,-417.953155,-417.947235,-417.946291,-417.982972,9
71750,OC12CN3C4C3C1OC24,0.4965,65.05,-0.2332,0.0708,0.304,0.12697,25.588,-437.828942,-437.823053,-437.822109,-437.858774,9
71751,CC12CC3C4CC(C14)C23,0.1407,85.22,-0.2528,0.0902,0.343,0.185468,29.337,-349.917995,-349.911268,-349.910324,-349.948503,9
71752,CC12CC3C4CN(C14)C23,1.4603,81.25,-0.2208,0.0793,0.3001,0.173942,28.45,-365.954038,-365.947421,-365.946477,-365.9845,9
71753,CC12CC3C4OC(C13)C24,1.8532,77.01,-0.2359,0.0718,0.3077,0.161512,27.849,-385.837688,-385.831204,-385.830259,-385.86808,9
71754,CC12OC3C4CC(C14)C23,1.5976,77.37,-0.234,0.0844,0.3185,0.161471,27.912,-385.842357,-385.83585,-385.834906,-385.872771,9
71755,CC12OC3C4CN(C14)C23,0.703,73.55,-0.2274,0.0658,0.2932,0.149807,27.029,-401.876449,-401.870059,-401.869115,-401.906806,9
71756,CC12OC3C4OC(C14)C23,1.5943,69.19,-0.2256,0.0645,0.2901,0.137382,26.47,-421.758724,-421.752455,-421.75151,-421.789018,9
71757,OC12CC3C1C1CN3C21,0.4792,73.94,-0.2205,0.0662,0.2866,0.150239,27.376,-401.872637,-401.866312,-401.865368,-401.902816,9
71758,OC12CC3C4CC(C14)C23,1.3106,77.65,-0.2426,0.0753,0.3179,0.161876,28.214,-385.842253,-385.835774,-385.83483,-385.872558,9
71759,OC12CC3C4CN(C14)C23,1.2311,73.5,-0.2271,0.0702,0.2973,0.150503,27.195,-401.878514,-401.872258,-401.871314,-401.908625,9
71760,OC12CC3C4OC(C13)C24,2.0619,69.58,-0.2397,0.0626,0.3023,0.137891,26.718,-421.761525,-421.755306,-421.754362,-421.791686,9
71761,OC12CN3C4CC(C14)C23,0.7624,73.94,-0.2188,0.0644,0.2833,0.150452,27.225,-401.873178,-401.866945,-401.866001,-401.903258,9
71762,CC12CC3C4C1C2CN34,1.6909,80.37,-0.2198,0.0924,0.3122,0.174471,28.878,-366.007975,-366.001213,-366.000269,-366.038562,9
71763,CC12CC3C4CC1C2C34,0.049,84.04,-0.2387,0.0891,0.3277,0.18613,29.823,-349.969155,-349.962252,-349.961307,-349.999822,9
71764,CC12CC3C4CC1C2N34,1.7086,80.27,-0.2284,0.0904,0.3188,0.174329,28.97,-366.009251,-366.002426,-366.001482,-366.039915,9
71765,CC12CC3C4CC1N2C34,1.5642,80.33,-0.2275,0.09,0.3175,0.174238,29.054,-366.011475,-366.004641,-366.003697,-366.04215,9
71766,CC12CC3C4CN1C2C34,1.5047,80.45,-0.2178,0.0905,0.3083,0.174313,29.021,-366.010045,-366.00325,-366.002306,-366.040662,9
71767,CC12CC3C4OC1C2C34,1.3544,76.45,-0.2163,0.0887,0.305,0.16195,28.366,-385.884262,-385.87759,-385.876646,-385.914824,9
71768,CC12CN3C4CC1C2C34,1.6643,80.35,-0.2191,0.0911,0.3101,0.174432,28.927,-366.007957,-366.001169,-366.000225,-366.038572,9
71769,CC12CN3C4CN1C2C34,0.2666,76.88,-0.2092,0.086,0.2952,0.16256,28.116,-382.047913,-382.041235,-382.040291,-382.078476,9
71770,CC12OC3C4CC1C2C34,1.1991,76.65,-0.2163,0.086,0.3023,0.161892,28.406,-385.887736,-385.881066,-385.880122,-385.918287,9
71771,CC12OC3C4OC1C2C34,1.7186,69.21,-0.2027,0.0794,0.2821,0.137554,27.001,-421.796908,-421.79048,-421.789535,-421.827317,9
71772,OC12CC3C4C1C2CN34,1.4828,72.9,-0.2273,0.0733,0.3005,0.150759,27.785,-401.930122,-401.923662,-401.922718,-401.960411,9
71773,OC12CC3C4CC1C2C34,1.3271,76.48,-0.2424,0.0808,0.3232,0.162437,28.727,-385.891687,-385.885076,-385.884132,-385.922076,9
71774,OC12CC3C4CC1C2N34,2.7595,72.79,-0.2314,0.0745,0.3059,0.150626,27.862,-401.930963,-401.924445,-401.923501,-401.961324,9
71775,OC12CC3C4OC1C2C34,0.6063,68.89,-0.2178,0.0744,0.2921,0.138338,27.194,-421.805711,-421.799387,-421.798443,-421.835916,9
71776,OC12CN3C4CC1C2C34,2.142,72.88,-0.2247,0.0722,0.2969,0.150723,27.835,-401.929529,-401.923035,-401.922091,-401.959854,9
71777,CC12CC3C1C1C2CN31,1.7036,81.17,-0.2046,0.0761,0.2807,0.173454,28.667,-365.929604,-365.922997,-365.922053,-365.959994,9
71778,CC12CC3C4CC1C4C23,0.1161,84.74,-0.2456,0.0874,0.333,0.185133,29.533,-349.89662,-349.889898,-349.888953,-349.927065,9
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71781,CC12CC3C4OC1C4C23,1.6105,77.1,-0.2348,0.0644,0.2992,0.160971,28.136,-385.820727,-385.814179,-385.813235,-385.851125,9
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71784,CC12CN3C4CN1C4C23,0.2713,77.78,-0.1965,0.0612,0.2576,0.161582,27.949,-381.963558,-381.957039,-381.956095,-381.99391,9
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71800,OC12CC3C4OC3C1C24,2.1838,69.27,-0.2404,0.072,0.3125,0.138434,26.746,-421.792364,-421.786209,-421.785265,-421.822429,9
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71803,CC12CC3C4CC4C1C23,0.3533,84.81,-0.2373,0.0869,0.3242,0.185084,30.638,-349.913954,-349.906809,-349.905864,-349.944938,9
71804,CC12CC3C4CC4C1N23,1.5541,80.72,-0.2207,0.0781,0.2988,0.173514,29.833,-365.963406,-365.956319,-365.955375,-365.994421,9
71805,CC12CC3C4CC4N1C23,1.1785,81.38,-0.2325,0.0853,0.3178,0.173021,29.884,-365.952498,-365.945458,-365.944514,-365.98342,9
71806,CC12CC3C4CN4C1C23,1.538,81.36,-0.2134,0.0823,0.2957,0.173418,29.659,-365.951565,-365.94456,-365.943616,-365.982458,9
71807,CC12CC3C4NC4C1N23,1.634,77.51,-0.2217,0.0687,0.2904,0.161994,29.032,-382.005053,-381.998114,-381.99717,-382.035952,9
71808,CC12CC3C4OC4C1C23,1.9528,77.33,-0.2385,0.0737,0.3121,0.160887,29.061,-385.841732,-385.834832,-385.833888,-385.872563,9
71809,CC12CC3C4OC4C1N23,0.1512,73.35,-0.231,0.0561,0.2871,0.1492,28.286,-401.888367,-401.881525,-401.880581,-401.919219,9
71810,CC12OC3C4CC4C1C23,1.5719,77.5,-0.2205,0.0726,0.2931,0.160677,29.308,-385.837903,-385.830972,-385.830027,-385.868725,9
71811,CC12OC3C4CN4C1C23,1.228,74.17,-0.2035,0.0626,0.2661,0.148829,28.385,-401.87351,-401.8667,-401.865756,-401.904269,9
71812,CC12OC3C4NC4C1C23,2.7153,74.33,-0.2156,0.0639,0.2796,0.14895,28.574,-401.871332,-401.864501,-401.863557,-401.902119,9
71813,CC12OC3C4OC4C1C23,3.1137,70.14,-0.2262,0.0525,0.2787,0.13623,27.794,-421.754785,-421.748061,-421.747117,-421.785518,9
71814,OC12CC3C1C2C1CN31,1.1767,74.24,-0.2242,0.0787,0.3029,0.149637,28.639,-401.889904,-401.883152,-401.882208,-401.920504,9
71815,OC12CC3C4CC4C1C23,1.0734,77.14,-0.2351,0.0826,0.3176,0.161449,29.512,-385.837876,-385.831031,-385.830087,-385.868566,9
71816,OC12CC3C4CN4C1C23,1.4066,73.68,-0.2159,0.0767,0.2926,0.149738,28.548,-401.875246,-401.868535,-401.867591,-401.90585,9
71817,OC12CC3C4NC4C1C23,1.8369,73.89,-0.2272,0.0744,0.3016,0.150043,28.657,-401.881045,-401.874371,-401.873427,-401.911596,9
71818,OC12CC3C4OC4C1C23,0.9492,69.78,-0.244,0.0722,0.3162,0.137278,27.898,-421.76564,-421.75907,-421.758125,-421.796139,9
71819,OC12CN3C4CC4C1C23,0.4095,73.81,-0.2244,0.0684,0.2928,0.149556,28.594,-401.865683,-401.859022,-401.858078,-401.89623,9
71820,CC12CC3C=CC(C1)C23,0.2179,86.33,-0.2267,0.0229,0.2496,0.184947,30.755,-349.947261,-349.939996,-349.939051,-349.97833,9
71821,CC12CC3C=CC(O1)C23,1.6551,78.84,-0.2306,0.0043,0.2349,0.160871,29.354,-385.873854,-385.866811,-385.865867,-385.904779,9
71822,OC12CC3C=CC(C1)C23,1.2395,79.1,-0.2318,0.0206,0.2524,0.16125,29.715,-385.874208,-385.867155,-385.86621,-385.905114,9
71823,CC12C=CC3CC1(O)C23,1.0092,79.48,-0.2089,0.0172,0.226,0.159421,31.984,-385.86165,-385.85384,-385.852896,-385.893199,9
71824,CC12CC3C=CC1(C)C23,0.4767,87.1,-0.2133,0.0213,0.2346,0.183051,33.103,-349.936842,-349.928732,-349.927788,-349.968731,9
71825,CC12CC3C=CC1(C)N23,1.5918,83.06,-0.2074,0.0075,0.215,0.171271,32.379,-365.985558,-365.977489,-365.976545,-366.017547,9
71826,CC12CC3C=CC1(O)C23,1.1323,79.83,-0.2172,0.0144,0.2316,0.159543,31.846,-385.861389,-385.853696,-385.852752,-385.892765,9
71827,CC12N=CN3CC1(N)C23,2.4274,74.85,-0.2236,-0.0018,0.2217,0.148768,30.981,-398.071695,-398.063981,-398.063037,-398.103236,9
71828,CC12N=CN3CC1(O)C23,1.4445,71.08,-0.2203,-0.0074,0.2129,0.136099,30.081,-417.951126,-417.94356,-417.942615,-417.982587,9
71829,CC12OC3C=CC1(C)C23,1.5321,80.16,-0.2161,0.0048,0.2209,0.158605,31.92,-385.856991,-385.849043,-385.848098,-385.888806,9
71830,CC12OC3C=CC1(O)C23,2.1811,72.9,-0.2207,-0.0015,0.2192,0.135098,30.608,-421.779711,-421.772208,-421.771264,-421.81098,9
71831,OC12CC3C=CC1(O)C23,1.2733,72.05,-0.2112,0.0112,0.2223,0.136227,30.311,-421.784456,-421.777238,-421.776293,-421.815375,9
71832,CC12C3C=CC1CC23O,0.8068,79.71,-0.2087,0.0183,0.2271,0.159529,31.953,-385.864836,-385.856943,-385.855999,-385.896552,9
71833,CC12C3N=CN1CC23N,2.5693,74.98,-0.2191,-0.0022,0.2169,0.149189,30.733,-398.076916,-398.069208,-398.068264,-398.108526,9
71834,CC12C3N=CN1CC23O,1.3613,71.29,-0.2214,-0.0066,0.2149,0.136317,30.018,-417.954104,-417.94649,-417.945546,-417.98568,9
71835,CC12CC3C=CC1C23C,0.6006,87.31,-0.2124,0.0221,0.2345,0.183182,33.059,-349.941766,-349.933609,-349.932664,-349.97372,9
71836,CC12CC3C=CC1C23O,0.6931,80.18,-0.2154,0.0197,0.2351,0.159759,31.798,-385.864816,-385.857041,-385.856097,-385.896366,9
71837,CC12CC3N=CN1C23C,2.3054,78.9,-0.2387,-0.0014,0.2372,0.159802,31.279,-382.046783,-382.038864,-382.03792,-382.078637,9
71838,CC12NC3C=CC1C23O,1.1839,76.68,-0.2112,0.0114,0.2225,0.148134,31.275,-401.895321,-401.887631,-401.886687,-401.926825,9
71839,CC12OC3C=CC1C23C,1.6472,80.29,-0.2169,0.0054,0.2223,0.158762,31.888,-385.861063,-385.853065,-385.852121,-385.892959,9
71840,CC12OC3C=CC1C23O,1.9466,73.48,-0.2223,0.0006,0.2228,0.135269,30.674,-421.782947,-421.775324,-421.77438,-421.814429,9
71841,OC12CC3C=CC1C23O,1.846,72.68,-0.2104,0.016,0.2264,0.136038,30.711,-421.785097,-421.777604,-421.77666,-421.816354,9
71842,CC12CC3C=CC1CC23,0.2949,86.11,-0.2258,0.0216,0.2474,0.185046,30.786,-349.93384,-349.926709,-349.925765,-349.964626,9
71843,CC12CC3C=CC1CN23,1.3393,82.3,-0.2122,0.0102,0.2223,0.173355,30.026,-365.969687,-365.962687,-365.961743,-366.000372,9
71844,CC12CC3C=CC1OC23,1.6291,78.62,-0.2323,0.0039,0.2361,0.160973,29.351,-385.856153,-385.849234,-385.84829,-385.886843,9
71845,CC12NC3C=CC1OC23,1.3045,74.99,-0.2228,0.0,0.2229,0.149322,28.791,-401.891882,-401.885052,-401.884107,-401.922533,9
71846,CC12OC3C=CC1CC23,1.48,78.66,-0.2304,0.0057,0.2361,0.160883,29.435,-385.859976,-385.853041,-385.852096,-385.890679,9
71847,CC12OC3C=CC1NC23,1.1814,75.49,-0.2283,-0.004,0.2242,0.149642,28.63,-401.904339,-401.897542,-401.896598,-401.93497,9
71848,CC12OC3C=CC1OC23,0.2749,71.42,-0.2397,-0.0105,0.2292,0.136693,27.993,-421.781072,-421.774345,-421.7734,-421.811697,9
71849,OC12CC3C=CC1CC23,1.1034,78.74,-0.224,0.0177,0.2417,0.161416,29.702,-385.860258,-385.85336,-385.852416,-385.890848,9
71850,OC12CC3C=CC1OC23,2.5493,71.37,-0.2371,-0.0001,0.237,0.137081,28.374,-421.780435,-421.773669,-421.772725,-421.811067,9
71851,CC12CC3C=CCC1C23,0.3792,86.69,-0.2293,0.027,0.2563,0.184889,31.448,-349.945839,-349.938224,-349.93728,-349.977374,9
71852,CC12CC3N=COC1C23,2.3003,74.69,-0.2395,0.0208,0.2603,0.149929,28.656,-401.933669,-401.926565,-401.925621,-401.964814,9
71853,CC12OC3C=CCC1C23,1.6273,79.35,-0.2162,0.0092,0.2254,0.160589,30.082,-385.866672,-385.859276,-385.858332,-385.898057,9
71854,OC12CC3C=CCC1C23,1.227,79.09,-0.2324,0.0241,0.2565,0.161282,30.318,-385.868756,-385.861428,-385.860484,-385.900028,9
71855,OC12CC3N=COC1C23,1.806,67.24,-0.2393,0.0178,0.2571,0.126298,27.481,-437.855806,-437.849019,-437.848075,-437.886648,9
71856,CC12CC3CC(=O)C1C23,3.4605,79.64,-0.228,-0.0064,0.2216,0.160437,30.306,-385.902756,-385.895254,-385.89431,-385.934436,9
71857,CC12CC3CC(=O)C1N23,2.7696,76.05,-0.2424,-0.0205,0.2219,0.148635,29.55,-401.947327,-401.939893,-401.938949,-401.978998,9
71858,CC12CC3CC(=O)N1C23,4.1062,75.61,-0.2442,-0.0062,0.2381,0.148474,29.474,-401.949224,-401.941847,-401.940903,-401.980825,9
71859,CC12CC3NC(=O)C1C23,4.059,75.74,-0.232,0.0245,0.2565,0.149834,29.441,-401.967655,-401.960401,-401.959457,-401.999015,9
71860,CC12CC3NC(=O)N1C23,4.8421,71.88,-0.2447,0.0215,0.2662,0.137729,28.617,-418.010258,-418.003113,-418.002169,-418.041574,9
71861,CC12CC3OC(=N)C1C23,3.429,77.33,-0.2471,0.0273,0.2744,0.149438,29.252,-401.94572,-401.93849,-401.937546,-401.9771,9
71862,CC12CC3OC(=N)N1C23,4.1394,73.38,-0.2567,0.0256,0.2823,0.137271,28.453,-417.985641,-417.978523,-417.977578,-418.016974,9
71863,CC12CC3OC(=O)C1C23,4.8443,71.82,-0.2554,0.0103,0.2657,0.137296,28.278,-421.847569,-421.840491,-421.839547,-421.878876,9
71864,CC12CC3OC(=O)N1C23,5.225,68.07,-0.2727,0.0087,0.2813,0.125133,27.487,-437.889006,-437.882035,-437.881091,-437.920262,9
71865,CC12CN3CC(=O)C1C23,2.8852,76.08,-0.2178,-0.013,0.2048,0.148727,29.433,-401.931668,-401.924299,-401.923354,-401.963258,9
71866,CC12OC3CC(=O)C1C23,3.4999,72.41,-0.2341,-0.0111,0.2229,0.135966,29.034,-421.822595,-421.815297,-421.814353,-421.854149,9
71867,OC12CC3CC(=O)C1C23,2.4736,72.23,-0.2313,-0.0097,0.2216,0.136819,29.133,-421.825832,-421.818666,-421.817722,-421.857175,9
71868,OC12CC3NC(=O)C1C23,3.1039,68.17,-0.2359,0.0203,0.2562,0.126112,28.332,-437.890014,-437.883059,-437.882115,-437.921082,9
71869,OC12CC3OC(=N)C1C23,2.3486,69.78,-0.2503,0.0232,0.2735,0.125729,28.114,-437.868091,-437.861172,-437.860227,-437.899169,9
71870,OC12CC3OC(=O)C1C23,3.712,64.45,-0.2596,0.0062,0.2658,0.11357,27.138,-457.769725,-457.762966,-457.762022,-457.800712,9
71871,OC12CN3CC(=O)C1C23,1.9208,68.86,-0.2221,-0.0162,0.2059,0.125136,28.212,-437.853903,-437.846899,-437.845955,-437.885119,9
71872,CC12CC3CC(=CC1)C23,0.7205,87.81,-0.2139,0.0039,0.2178,0.184215,31.191,-349.912446,-349.905143,-349.904199,-349.94339,9
71873,CC12CC3OC(=NC1)C23,3.7911,74.53,-0.2344,-0.0164,0.218,0.148479,28.943,-401.886241,-401.879265,-401.878321,-401.917042,9
71874,CC12CC=C3CC(O1)C23,1.0143,80.9,-0.22,-0.0076,0.2124,0.159899,29.837,-385.834945,-385.827826,-385.826882,-385.865802,9
71875,CC12CN3CC(=CC1)C23,1.0974,84.1,-0.2056,-0.0019,0.2037,0.172769,30.292,-365.943521,-365.936341,-365.935397,-365.974404,9
71876,OC12CC3CC(=CC1)C23,1.5455,80.63,-0.2193,0.0004,0.2197,0.160451,30.154,-385.839191,-385.83209,-385.831146,-385.869987,9
71877,OC12CC3NC(=NC1)C23,2.4061,72.06,-0.2364,-0.0245,0.2118,0.13716,28.677,-417.926127,-417.919286,-417.918342,-417.956756,9
71878,OC12CC3OC(=NC1)C23,3.0881,67.47,-0.2403,-0.0205,0.2198,0.124823,27.796,-437.811377,-437.804669,-437.803724,-437.841944,9
71879,OC12CN3CC(=CC1)C23,2.2922,76.94,-0.2077,-0.006,0.2017,0.148974,29.266,-401.868552,-401.861569,-401.860625,-401.899295,9
71880,CC12CC3(O)CC(O1)C23,1.0521,74.8,-0.2395,0.0689,0.3085,0.158324,32.053,-422.986145,-422.978211,-422.977267,-423.017921,9
71881,CC12CC3CC(C)(C1)C23,0.1506,89.32,-0.2512,0.0896,0.3408,0.206258,34.462,-351.132946,-351.124618,-351.123674,-351.164929,9
71882,CC12CC3CC(C)(O1)C23,1.4874,82.17,-0.2317,0.0822,0.314,0.181975,33.21,-387.064133,-387.055982,-387.055037,-387.096039,9
71883,CC12CC3CC(O)(C1)C23,1.1693,81.9,-0.2408,0.0802,0.321,0.182524,33.432,-387.059394,-387.05124,-387.050295,-387.091295,9
71884,CC12CC3OC(C)(C1)C23,1.6637,82.17,-0.2332,0.0801,0.3133,0.182105,33.075,-387.060178,-387.052074,-387.051129,-387.092031,9
71885,CC12CN3CC(C)(C1)C23,1.6149,85.56,-0.2015,0.0791,0.2806,0.194818,33.483,-367.164445,-367.156259,-367.155315,-367.196363,9
71886,CC12CN3CC(C)(O1)C23,0.8989,78.48,-0.2085,0.0666,0.2751,0.170374,32.312,-403.09354,-403.085511,-403.084567,-403.125403,9
71887,CC12CN3CC(O)(C1)C23,2.3763,78.27,-0.2045,0.0706,0.2751,0.170921,32.525,-403.090086,-403.082022,-403.081078,-403.122016,9
71888,OC12CC3CC(O)(C1)C23,2.4682,74.52,-0.2438,0.0765,0.3203,0.158656,32.455,-422.985251,-422.977255,-422.976311,-423.017083,9
71889,OC12CN3CC(O)(C1)C23,3.4465,71.11,-0.2095,0.0658,0.2754,0.147039,31.534,-439.01522,-439.007307,-439.006363,-439.047104,9
71890,CC12C3CC1(O)CC2O3,1.2697,74.58,-0.2399,0.0676,0.3075,0.158587,31.958,-422.983916,-422.97586,-422.974916,-423.015894,9
71891,CC12C3CC1CC2(O)C3,0.9622,81.75,-0.2372,0.0798,0.317,0.182564,33.516,-387.06092,-387.052583,-387.051639,-387.093083,9
71892,CC12C3CN1CC2(O)C3,2.0998,78.17,-0.2028,0.0727,0.2755,0.170829,32.691,-403.094389,-403.086146,-403.085202,-403.126567,9
71893,CC12CC3CC(C1)C23C,0.3089,88.94,-0.2459,0.0829,0.3288,0.206297,34.542,-351.133734,-351.125255,-351.12431,-351.165915,9
71894,CC12CC3CC(C1)C23O,1.1433,81.62,-0.2286,0.0748,0.3034,0.182848,33.346,-387.057728,-387.049545,-387.048601,-387.089641,9
71895,CC12CC3CC(O1)C23C,1.7568,81.85,-0.2319,0.0829,0.3148,0.182232,33.116,-387.061194,-387.052952,-387.052008,-387.093237,9
71896,CC12CC3CC(O1)C23O,2.2217,74.68,-0.2378,0.063,0.3007,0.158651,31.963,-422.983732,-422.975742,-422.974798,-423.015581,9
71897,CC12CC3CN(C1)C23C,1.4856,85.21,-0.2005,0.0809,0.2814,0.194691,33.666,-367.167997,-367.159671,-367.158727,-367.200067,9
71898,CC12CC3OC(C1)C23C,1.9239,81.74,-0.2337,0.0745,0.3082,0.182281,33.024,-387.057313,-387.049074,-387.04813,-387.089384,9
71899,CC12CC3OC(C1)C23O,0.906,74.54,-0.241,0.0631,0.3041,0.158917,31.722,-422.980619,-422.972752,-422.971808,-423.012312,9
71900,CC12CN3CC(O1)C23C,1.0625,78.22,-0.208,0.0689,0.2769,0.170548,32.273,-403.093299,-403.085197,-403.084253,-403.125251,9
71901,OC12CC3CC(C1)C23O,1.939,74.45,-0.2252,0.0728,0.298,0.158917,32.376,-422.98142,-422.973352,-422.972408,-423.013357,9
71902,OC12CC3OC(C1)C23O,0.4475,67.41,-0.2384,0.0587,0.2972,0.135039,30.717,-458.903922,-458.896203,-458.895259,-458.935573,9
71903,CC12CC3C(CC3O1)O2,1.7948,73.54,-0.2444,0.0894,0.3338,0.161453,28.7,-423.037024,-423.030304,-423.02936,-423.06759,9
71904,CC12CC3C(CN3C1)O2,0.8367,77.26,-0.2059,0.0857,0.2916,0.173883,29.263,-403.134796,-403.127974,-403.12703,-403.165412,9
71905,CC12CC3CC(C1)C3C2,0.1356,87.58,-0.2681,0.081,0.349,0.209806,31.414,-351.180363,-351.17321,-351.172266,-351.211165,9
71906,CC12CC3CC(C1)C3O2,1.2082,80.14,-0.2461,0.0841,0.3302,0.185824,30.028,-387.111252,-387.104291,-387.103346,-387.141995,9
71907,CC12CC3CC(O1)C3C2,1.4093,80.76,-0.2346,0.0833,0.318,0.185538,30.144,-387.106285,-387.099323,-387.098379,-387.136987,9
71908,CC12CC3CC(O1)C3O2,1.4447,73.11,-0.2504,0.0858,0.3362,0.161612,28.601,-423.040164,-423.033432,-423.032487,-423.070786,9
71909,CC12CC3OC(C1)C3C2,1.7608,80.15,-0.2324,0.0805,0.313,0.185762,29.934,-387.10582,-387.098912,-387.097968,-387.136491,9
71910,CC12CC3OC(C1)C3O2,0.7987,72.93,-0.242,0.0777,0.3197,0.161684,28.539,-423.035466,-423.028759,-423.027815,-423.066062,9
71911,OC12CC3CC(C1)C3C2,1.255,80.09,-0.2512,0.076,0.3272,0.186287,30.278,-387.105539,-387.09865,-387.097706,-387.13612,9
71912,OC12CC3OC(C1)C3C2,0.3956,72.75,-0.2403,0.0683,0.3085,0.162276,28.771,-423.030886,-423.024257,-423.023313,-423.061316,9
71913,CC12CC3CC(C13)C2=O,3.0028,78.87,-0.2318,-0.0125,0.2193,0.159924,30.369,-385.876451,-385.868806,-385.867862,-385.908272,9
71914,CC12CC3CC(N13)C2=O,2.4693,75.24,-0.2431,-0.0277,0.2155,0.148306,29.526,-401.9185,-401.910988,-401.910043,-401.950205,9
71915,CC12CC3CN(C13)C2=O,3.9283,75.23,-0.2291,-0.0041,0.225,0.148782,29.17,-401.924313,-401.916926,-401.915982,-401.955861,9
71916,CC12CC3OC(C13)C2=O,3.4081,71.62,-0.2298,-0.029,0.2008,0.135764,28.889,-421.792211,-421.784796,-421.783852,-421.823915,9
71917,CC12CN3CC(C13)C2=O,1.4891,75.09,-0.2255,-0.0224,0.2031,0.148241,29.473,-401.906376,-401.898857,-401.897913,-401.93814,9
71918,CC12NC3CN(C13)C2=O,4.5353,71.76,-0.2304,-0.0114,0.219,0.136985,28.765,-417.955861,-417.948579,-417.947635,-417.987282,9
71919,CC12OC3CC(C13)C2=O,3.2396,71.98,-0.2284,-0.0267,0.2017,0.135629,28.989,-421.797363,-421.789929,-421.788985,-421.82908,9
71920,CC12OC3CN(C13)C2=N,2.63,73.53,-0.2313,-0.0061,0.2252,0.136541,28.738,-417.943057,-417.93579,-417.934846,-417.974465,9
71921,CC12OC3CN(C13)C2=O,3.6415,68.58,-0.2334,-0.0225,0.211,0.124348,27.839,-437.841286,-437.83413,-437.833185,-437.872667,9
71922,OC12CC3CC(C13)C2=O,2.5854,71.85,-0.2447,-0.0206,0.2241,0.136736,28.862,-421.803625,-421.796466,-421.795522,-421.834933,9
71923,OC12CC3CN(C13)C2=N,2.1665,73.31,-0.2307,0.0012,0.2319,0.13748,28.798,-417.951554,-417.944387,-417.943443,-417.982851,9
71924,OC12CC3CN(C13)C2=O,2.9857,68.22,-0.2366,-0.0161,0.2205,0.125397,27.824,-437.8496,-437.842591,-437.841647,-437.880803,9
71925,OC12CC3NC(C13)C2=O,3.1552,68.27,-0.2264,-0.0244,0.202,0.125226,28.258,-437.835958,-437.828946,-437.828001,-437.867133,9
71926,OC12CC3OC(C13)C2=O,2.2607,64.63,-0.2414,-0.0349,0.2065,0.112549,27.35,-457.719275,-457.712372,-457.711428,-457.750423,9
71927,OC12CN3CC(C13)C2=O,1.2413,68.05,-0.2312,-0.0318,0.1994,0.124992,27.971,-437.832422,-437.825382,-437.824438,-437.863679,9
71928,CC12CC3CC(C=C1)C23,0.1626,86.24,-0.2269,0.0224,0.2494,0.184873,30.85,-349.945557,-349.938278,-349.937334,-349.976609,9
71929,CC12CC3OC(C=C1)C23,1.8631,78.57,-0.2322,0.0024,0.2346,0.160892,29.318,-385.868098,-385.86109,-385.860146,-385.898956,9
71930,CC12OC3CC(C=C1)C23,1.6666,78.87,-0.2292,0.0054,0.2345,0.160696,29.475,-385.872684,-385.865632,-385.864688,-385.903576,9
71931,OC12CC3CC(C=C1)C23,1.2637,78.74,-0.2346,0.0176,0.2521,0.160998,29.87,-385.870858,-385.863731,-385.862787,-385.90185,9
71932,OC12CC3OC(C=C1)C23,1.5211,71.17,-0.2381,-0.0024,0.2357,0.137019,28.315,-421.792769,-421.785933,-421.784989,-421.823536,9
71933,OC12CN3CC(C=C1)C23,2.5252,75.2,-0.2077,0.0018,0.2094,0.149826,28.608,-401.905104,-401.898322,-401.897378,-401.935746,9
71934,CC12CC3CC(CC1)C23,0.156,87.59,-0.2622,0.0813,0.3435,0.208667,32.285,-351.152677,-351.144998,-351.144053,-351.18437,9
71935,CC12CC3CC(CO1)C23,1.4693,80.96,-0.2347,0.0796,0.3144,0.184334,30.949,-387.080509,-387.073006,-387.072061,-387.112076,9
71936,CC12CC3CC(OC1)C23,1.613,80.88,-0.2362,0.081,0.3172,0.184531,30.835,-387.076848,-387.069342,-387.068398,-387.10842,9
71937,CC12CC3OC(CC1)C23,1.7241,80.63,-0.2383,0.0765,0.3148,0.184556,30.784,-387.080422,-387.072915,-387.071971,-387.112259,9
71938,CC12CC3OC(CO1)C23,1.9397,73.93,-0.2427,0.0731,0.3158,0.160229,29.431,-423.005114,-422.997846,-422.996902,-423.036563,9
71939,CC12CCC3CC(O1)C23,1.6388,80.69,-0.2371,0.076,0.3131,0.184394,30.967,-387.084426,-387.076816,-387.075872,-387.116569,9
71940,CC12CCN3CC(O1)C23,0.7557,77.2,-0.2137,0.0654,0.279,0.172872,30.006,-403.118526,-403.111173,-403.110229,-403.150044,9
71941,CC12CN3CC(CO1)C23,1.1681,77.26,-0.2132,0.0716,0.2848,0.172817,29.972,-403.112512,-403.105159,-403.104214,-403.143987,9
71942,CC12CN3CC(OC1)C23,1.2864,77.19,-0.2139,0.0713,0.2852,0.17294,29.887,-403.108798,-403.101432,-403.100488,-403.140292,9
71943,CC12COC3CC(O1)C23,1.9475,73.86,-0.2427,0.0742,0.3169,0.16027,29.495,-423.005527,-422.998187,-422.997243,-423.037117,9
71944,OC12CC3CC(CC1)C23,1.1672,80.28,-0.2478,0.075,0.3227,0.184825,31.306,-387.079165,-387.071644,-387.0707,-387.110878,9
71945,OC12CC3CC(OC1)C23,1.3573,73.57,-0.2407,0.0643,0.305,0.160704,29.841,-423.000878,-422.993558,-422.992613,-423.032343,9
71946,OC12CC3OC(CC1)C23,1.3429,73.37,-0.2417,0.0655,0.3072,0.160738,29.783,-423.006698,-422.999365,-422.998421,-423.038529,9
71947,OC12CN3CC(CC1)C23,2.4009,76.6,-0.2075,0.0694,0.2769,0.173279,30.336,-403.111894,-403.104499,-403.103555,-403.143558,9
71948,OC12CN3CC(OC1)C23,1.4981,69.92,-0.2169,0.0571,0.2739,0.149008,28.933,-439.031647,-439.024427,-439.023483,-439.063113,9
71949,CC12CC3CC(C1)OC23,1.3272,80.07,-0.2438,0.0879,0.3317,0.186033,29.88,-387.108401,-387.101449,-387.100505,-387.139161,9
71950,CC12CC3CC(CC13)C2,0.1373,87.63,-0.2668,0.0848,0.3516,0.209775,31.407,-351.181445,-351.174267,-351.173323,-351.212295,9
71951,CC12CC3CC(CC13)O2,1.3761,80.7,-0.2351,0.0869,0.322,0.185563,30.131,-387.107316,-387.100338,-387.099394,-387.138053,9
71952,CC12CC3CC(O1)C2C3,1.6593,80.29,-0.23,0.0889,0.3189,0.185797,29.967,-387.110555,-387.10361,-387.102666,-387.141282,9
71953,CC12CC3CC(O1)C2O3,0.4755,72.95,-0.2404,0.084,0.3244,0.161823,28.505,-423.036292,-423.029562,-423.028618,-423.066927,9
71954,CC12CC3CC(OC13)O2,1.6076,73.03,-0.2517,0.089,0.3407,0.161797,28.482,-423.038207,-423.031484,-423.03054,-423.068829,9
71955,CC12CC3OC(C1)OC23,1.8471,72.88,-0.2535,0.0919,0.3454,0.161888,28.387,-423.034364,-423.027661,-423.026717,-423.06498,9
71956,CC12CC3OC(CC13)C2,1.5408,80.61,-0.2365,0.0877,0.3241,0.185636,30.041,-387.103878,-387.096924,-387.09598,-387.134597,9
71957,CC12CC3OC(CC13)O2,2.0854,73.29,-0.2467,0.091,0.3377,0.161611,28.6,-423.035485,-423.028768,-423.027824,-423.066069,9
71958,CC12CN3CC(CC13)O2,0.8265,77.16,-0.2064,0.0902,0.2966,0.173863,29.29,-403.13597,-403.129115,-403.12817,-403.166645,9
71959,CC12CN3CC(O1)C2C3,1.5124,76.43,-0.2073,0.0851,0.2924,0.17436,29.006,-403.138979,-403.132191,-403.131247,-403.169623,9
71960,OC12CC3CC(C1)OC23,2.4591,72.72,-0.2467,0.0762,0.323,0.162266,28.841,-423.033886,-423.027141,-423.026197,-423.064494,9
71961,OC12CC3CC(CC13)C2,1.2662,80.29,-0.2497,0.0831,0.3329,0.186151,30.328,-387.108426,-387.101458,-387.100514,-387.139131,9
71962,OC12CC3OC(C1)OC23,2.118,65.6,-0.2607,0.0685,0.3292,0.138115,27.336,-458.959255,-458.952768,-458.951824,-458.989706,9
71963,OC12CC3OC(CC13)C2,1.0254,73.33,-0.243,0.0761,0.3191,0.16201,28.946,-423.030247,-423.023516,-423.022572,-423.060802,9
71964,CC12CC3CC1(C#C)C23,0.9104,87.58,-0.2277,0.0425,0.2702,0.158605,32.734,-348.681644,-348.6735,-348.672555,-348.713767,9
71965,CC12CC3CC1(C#C)N23,1.77,83.57,-0.2363,0.024,0.2603,0.147044,31.805,-364.731683,-364.723657,-364.722713,-364.763759,9
71966,CC12CC3CC1(C#N)C23,4.4478,81.51,-0.2636,0.0224,0.286,0.148586,30.463,-364.789584,-364.781845,-364.780901,-364.821514,9
71967,CC12CC3CC1(C#N)N23,4.7154,77.6,-0.2644,0.0025,0.2669,0.136825,29.674,-380.837196,-380.829537,-380.828593,-380.869104,9
71968,CC12CC3NC1(C#N)C23,4.4791,77.88,-0.2356,0.0072,0.2428,0.136974,29.84,-380.817649,-380.810021,-380.809076,-380.849517,9
71969,CC12CC3OC1(C#C)C23,2.119,80.06,-0.2237,0.0174,0.2411,0.134185,31.335,-384.592817,-384.584887,-384.583943,-384.624852,9
71970,CC12CC3OC1(C#N)C23,4.9126,74.13,-0.2506,-0.0053,0.2454,0.123966,29.191,-400.696959,-400.689406,-400.688462,-400.728815,9
71971,CC12CN3CC1(C#C)C23,1.415,83.71,-0.2223,0.0335,0.2558,0.146987,31.827,-364.708241,-364.700219,-364.699275,-364.740334,9
71972,CC12CN3CC1(C#N)C23,3.2904,77.76,-0.2456,0.0124,0.258,0.136862,29.626,-380.814825,-380.807191,-380.806247,-380.846733,9
71973,CC12NC3CC1(C#N)C23,4.5039,77.89,-0.237,0.0167,0.2537,0.137031,29.839,-380.821903,-380.814277,-380.813332,-380.853776,9
71974,CC12OC3CC1(C#C)C23,1.2144,80.19,-0.2237,0.0334,0.2571,0.134216,31.447,-384.598977,-384.59102,-384.590076,-384.631041,9
71975,CC12OC3CC1(C#N)C23,3.536,74.34,-0.2514,0.0126,0.264,0.124113,29.198,-400.705872,-400.698312,-400.697367,-400.737754,9
71976,NC12CC3NC1(C#N)C23,5.0871,74.42,-0.2289,0.012,0.2409,0.126126,29.466,-396.861675,-396.854239,-396.853295,-396.893291,9
71977,NC12CC3OC1(C#N)C23,5.6483,70.68,-0.24,-0.0008,0.2392,0.113116,28.826,-416.740883,-416.733535,-416.732591,-416.772464,9
71978,NC12CN3CC1(C#N)C23,4.2209,74.31,-0.2374,0.0165,0.254,0.125953,29.287,-396.858524,-396.851078,-396.850134,-396.89018,9
71979,OC12CC3CC1(C#C)C23,1.0447,80.27,-0.2336,0.0307,0.2642,0.134894,31.527,-384.604952,-384.597075,-384.596131,-384.63689,9
71980,OC12CC3CC1(C#N)C23,4.2838,74.33,-0.2601,0.0188,0.2789,0.124904,29.287,-400.711432,-400.703977,-400.703033,-400.743136,9
71981,OC12CC3NC1(C#N)C23,4.0154,70.74,-0.2369,0.0039,0.2408,0.113347,28.612,-416.739267,-416.731968,-416.731024,-416.770845,9
71982,OC12CC3OC1(C#C)C23,0.7691,72.67,-0.2243,0.0103,0.2346,0.110282,30.263,-420.514611,-420.506793,-420.505849,-420.546907,9
71983,OC12CC3OC1(C#N)C23,4.2824,67.02,-0.2455,-0.0093,0.2362,0.100339,27.964,-436.617769,-436.610547,-436.609603,-436.649328,9
71984,OC12CN3CC1(C#C)C23,1.3098,76.49,-0.2232,0.032,0.2551,0.123378,30.579,-400.627613,-400.619947,-400.619003,-400.659349,9
71985,OC12CN3CC1(C#N)C23,3.0648,70.76,-0.2462,0.0088,0.255,0.113173,28.423,-416.735876,-416.72855,-416.727606,-416.767519,9
71986,CC12C3CC1(O)C2(O)C3,1.4851,75.57,-0.2121,0.0564,0.2685,0.158258,33.701,-422.972425,-422.963844,-422.9629,-423.004897,9
71987,CC12CC3CC1(C)C23C,0.474,90.37,-0.2229,0.0826,0.3055,0.204936,36.495,-351.126858,-351.117468,-351.116524,-351.160141,9
71988,CC12CC3CC1(C)C23O,1.1872,82.92,-0.2209,0.068,0.2889,0.181518,35.21,-387.046329,-387.037279,-387.036335,-387.079332,9
71989,CC12CC3CC1(O)C23C,0.9275,83.04,-0.2244,0.0722,0.2966,0.18156,35.187,-387.05074,-387.041741,-387.040797,-387.08358,9
71990,CC12CC3CC1(O)C23O,2.266,75.6,-0.2147,0.052,0.2668,0.158003,33.988,-422.967545,-422.958845,-422.957901,-423.000124,9
71991,CC12CC3OC1(C)C23C,1.897,82.84,-0.216,0.0786,0.2946,0.1807,35.194,-387.04508,-387.035893,-387.034949,-387.078258,9
71992,CC12CC3OC1(C)C23O,1.0366,75.52,-0.2175,0.0639,0.2813,0.157382,33.82,-422.964947,-422.956164,-422.955219,-422.997727,9
71993,CC12CN3CC1(C)C23C,1.8849,86.54,-0.2118,0.0772,0.2889,0.193152,35.76,-367.157145,-367.147815,-367.146871,-367.190457,9
71994,CC12CN3CC1(O)C23C,2.1025,79.43,-0.2117,0.0656,0.2773,0.169813,34.422,-403.08032,-403.071409,-403.070465,-403.113144,9
71995,CC12N3CC1(O)C2(O)C3,2.1033,72.32,-0.2142,0.0495,0.2636,0.146429,32.98,-439.001568,-438.993067,-438.992123,-439.034008,9
71996,CC12NC3CC1(O)C23O,0.6623,71.97,-0.2072,0.0558,0.2631,0.146665,33.313,-439.002944,-438.994376,-438.993432,-439.035425,9
71997,CC12OC3CC1(O)C23C,0.874,75.44,-0.2107,0.0659,0.2766,0.15733,33.869,-422.967466,-422.95866,-422.957716,-423.000244,9
71998,CC12OC3CC1(O)C23O,0.8786,68.17,-0.212,0.0553,0.2672,0.133855,32.569,-458.884887,-458.876476,-458.875532,-458.917239,9
71999,OC12CC3CC1(O)C23O,1.3044,68.08,-0.2093,0.0508,0.2601,0.134694,32.487,-458.888675,-458.880457,-458.879513,-458.920726,9
72000,CC12CC3CC1(C=O)C23,3.5351,81.7,-0.2404,-0.016,0.2244,0.158981,31.345,-385.86005,-385.852006,-385.851062,-385.892417,9
72001,CC12CC3CC1(C=O)N23,3.2376,77.45,-0.2467,-0.0311,0.2156,0.147246,30.582,-401.909346,-401.901352,-401.900408,-401.941773,9
72002,CC12CC3OC1(C=O)C23,4.7902,74.67,-0.2394,-0.0261,0.2132,0.134427,30.039,-421.770138,-421.762305,-421.761361,-421.802378,9
72003,CC12CN3CC1(C=O)C23,3.2244,77.95,-0.2342,-0.0252,0.209,0.147293,30.5,-401.88531,-401.877371,-401.876427,-401.917655,9
72004,CC12OC3CC1(C=O)C23,3.0325,74.57,-0.2391,-0.0233,0.2158,0.134442,30.129,-421.776579,-421.768686,-421.767741,-421.808946,9
72005,OC12CC3CC1(C=O)C23,3.1206,74.45,-0.2394,-0.0177,0.2217,0.135506,30.054,-421.783144,-421.775485,-421.774541,-421.815114,9
72006,OC12CC3NC1(C=O)C23,3.2274,71.13,-0.2246,-0.0241,0.2005,0.123934,29.398,-437.813603,-437.806075,-437.80513,-437.845492,9
72007,OC12CC3OC1(C=O)C23,4.0473,67.58,-0.2331,-0.0279,0.2052,0.110945,28.739,-457.692313,-457.684859,-457.683915,-457.724183,9
72008,OC12CN3CC1(C=O)C23,3.854,70.41,-0.2359,-0.0249,0.2109,0.123701,29.265,-437.806798,-437.799208,-437.798264,-437.838789,9
72009,CC12CC3CC1C(=O)C23,3.1663,78.86,-0.2313,-0.0027,0.2286,0.160943,29.715,-385.883282,-385.876028,-385.875084,-385.914622,9
72010,CC12CC3OC1C(=O)C23,3.4007,71.66,-0.2258,-0.0169,0.2089,0.13639,28.549,-421.796564,-421.789453,-421.788509,-421.827866,9
72011,CC12CN3CC1C(=O)C23,3.1156,75.09,-0.2363,-0.0176,0.2187,0.149142,28.968,-401.906054,-401.8989,-401.897956,-401.937343,9
72012,CC12OC3CC1C(=O)C23,1.5855,71.2,-0.2341,-0.016,0.2181,0.136506,28.51,-421.805117,-421.798044,-421.7971,-421.836368,9
72013,OC12CC3CC1C(=O)C23,3.7719,71.57,-0.2344,-0.006,0.2284,0.137163,28.647,-421.806547,-421.79951,-421.798566,-421.837712,9
72014,OC12CC3OC1C(=O)C23,3.5451,64.46,-0.2279,-0.0209,0.207,0.112695,27.404,-457.718339,-457.711513,-457.710569,-457.749352,9
72015,OC12CN3CC1C(=O)C23,3.7415,68.0,-0.2408,-0.022,0.2188,0.125343,27.895,-437.828883,-437.821939,-437.820995,-437.86001,9
72016,CC12CC3CC1C1C2N31,1.7189,80.2,-0.2325,0.0959,0.3283,0.174388,28.374,-365.989056,-365.982558,-365.981614,-366.019351,9
72017,CC12CC3CC1C1C3C21,0.0981,83.88,-0.2497,0.1003,0.35,0.18608,29.26,-349.947548,-349.940957,-349.940013,-349.977865,9
72018,CC12CC3CC1C1C3N21,1.6669,79.89,-0.2231,0.0971,0.3202,0.174552,28.342,-365.993944,-365.98747,-365.986526,-366.024205,9
72019,CC12CC3CC1N1C3C21,1.8026,79.78,-0.2225,0.0915,0.314,0.17455,28.331,-365.991405,-365.984909,-365.983964,-366.021709,9
72020,CC12CC3OC1C1C3C21,1.5801,76.24,-0.2422,0.0996,0.3418,0.162123,27.77,-385.872721,-385.866354,-385.86541,-385.902941,9
72021,CC12CC3OC1C1C3N21,0.3668,72.38,-0.2366,0.0875,0.3241,0.15044,26.912,-401.916872,-401.910608,-401.909664,-401.947045,9
72022,CC12OC3CC1C1C3C21,1.384,76.42,-0.2445,0.0987,0.3432,0.161967,27.869,-385.876845,-385.870464,-385.86952,-385.907069,9
72023,CC12OC3CC1N1C3C21,0.4936,72.46,-0.2354,0.0894,0.3248,0.150327,26.971,-401.918679,-401.912392,-401.911447,-401.948887,9
72024,CC12OC3OC1C1C3C21,2.122,68.62,-0.261,0.0923,0.3533,0.138099,26.238,-421.804339,-421.798211,-421.797267,-421.834453,9
72025,OC12CC3CC1C1C2N31,2.3485,72.76,-0.2313,0.0694,0.3007,0.150753,27.242,-401.911247,-401.905037,-401.904093,-401.94128,9
72026,OC12CC3CC1C1C3C21,1.2558,76.36,-0.2354,0.0766,0.312,0.162418,28.157,-385.87065,-385.864327,-385.863382,-385.900733,9
72027,OC12CC3CC1N1C3C21,2.6702,72.35,-0.2206,0.0682,0.2888,0.150813,27.257,-401.913644,-401.907402,-401.906458,-401.943728,9
72028,OC12CC3OC1C1C3C21,0.6768,68.73,-0.2306,0.07,0.3006,0.138461,26.636,-421.79473,-421.788655,-421.787711,-421.824684,9
72029,CC12CC3CC1(C)C2O3,1.5407,80.93,-0.2216,0.0882,0.3098,0.183958,32.296,-387.103438,-387.095498,-387.094553,-387.135231,9
72030,CC12CC3CC1(O)C2O3,0.627,73.46,-0.2159,0.0723,0.2882,0.160405,31.117,-423.023726,-423.016124,-423.01518,-423.055158,9
72031,CC12CC3CC1C2(C)C3,0.0646,88.54,-0.2433,0.0894,0.3327,0.20815,33.627,-351.186279,-351.178173,-351.177228,-351.218097,9
72032,CC12CC3CC1C2(C)O3,1.3433,81.19,-0.2222,0.0904,0.3126,0.183999,32.284,-387.107831,-387.099945,-387.099,-387.139522,9
72033,CC12CC3CC1C2(O)C3,1.2759,81.09,-0.2348,0.0792,0.314,0.184543,32.495,-387.108113,-387.100316,-387.099372,-387.139607,9
72034,CC12CC3CN1C2(C)C3,1.4859,84.91,-0.2283,0.0874,0.3157,0.196174,32.971,-367.230955,-367.222896,-367.221952,-367.262828,9
72035,CC12CC3OC1C2(C)O3,1.9351,73.41,-0.2308,0.0853,0.3161,0.159985,30.738,-423.0286,-423.020939,-423.019995,-423.060217,9
72036,CC12OC3CC1(O)C2O3,1.8023,66.06,-0.2261,0.0646,0.2907,0.136341,29.551,-458.946972,-458.939645,-458.938701,-458.978267,9
72037,CC12OC3CC1C2(C)O3,1.749,73.73,-0.2305,0.0891,0.3197,0.159879,30.801,-423.033338,-423.025676,-423.024731,-423.064945,9
72038,CC12OC3CC1C2(O)C3,2.299,73.79,-0.2228,0.0744,0.2972,0.160394,31.103,-423.028155,-423.020581,-423.019636,-423.05956,9
72039,OC12CC3CC1(O)C2O3,1.0308,66.06,-0.212,0.065,0.277,0.136628,30.025,-458.939609,-458.932299,-458.931355,-458.97073,9
72040,OC12CC3CC1C2(O)C3,2.42,73.68,-0.2275,0.0744,0.3019,0.160862,31.374,-423.025271,-423.01776,-423.016815,-423.056477,9
72041,OC12CN3CC1C2(O)C3,2.1619,69.57,-0.2268,0.0666,0.2934,0.149558,30.407,-439.05255,-439.045185,-439.04424,-439.083692,9
72042,CC12CC3CC1C23C#C,0.8354,88.73,-0.2188,0.0384,0.2572,0.158885,32.597,-348.684028,-348.675859,-348.674915,-348.716305,9
72043,CC12CC3CC1C23C#N,4.4729,82.43,-0.2542,0.0176,0.2718,0.148909,30.282,-364.791597,-364.783848,-364.782904,-364.823672,9
72044,CC12CC3CN1C23C#C,1.7119,84.82,-0.2291,0.0246,0.2538,0.146996,31.773,-364.72218,-364.714125,-364.71318,-364.754404,9
72045,CC12CC3CN1C23C#N,4.6688,78.65,-0.259,0.0029,0.2619,0.136823,29.611,-380.82726,-380.819584,-380.81864,-380.859302,9
72046,CC12CC3NC1C23C#N,3.22,78.78,-0.2339,0.0096,0.2434,0.137413,29.671,-380.822073,-380.814411,-380.813467,-380.854142,9
72047,CC12CC3OC1C23C#C,1.622,80.72,-0.2259,0.0268,0.2527,0.134511,31.246,-384.595418,-384.587444,-384.586499,-384.627642,9
72048,CC12CC3OC1C23C#N,3.7967,74.7,-0.2549,0.0045,0.2595,0.12438,29.028,-400.701372,-400.693794,-400.692849,-400.733406,9
72049,CC12CN3CC1C23C#C,2.1122,84.88,-0.2278,0.0203,0.2481,0.147192,31.698,-364.709672,-364.701645,-364.700701,-364.74186,9
72050,CC12CN3CC1C23C#N,4.9909,78.6,-0.2493,-0.0014,0.248,0.137051,29.5,-380.814778,-380.807141,-380.806196,-380.846784,9
72051,CC12NC3CC1C23C#N,3.2497,78.94,-0.2334,0.0103,0.2437,0.13742,29.66,-380.82427,-380.816624,-380.81568,-380.856313,9
72052,CC12OC3CC1C23C#C,1.2162,81.01,-0.2253,0.0279,0.2532,0.134494,31.273,-384.599803,-384.591837,-384.590893,-384.632006,9
72053,CC12OC3CC1C23C#N,3.588,74.97,-0.2545,0.0056,0.2601,0.124362,29.043,-400.70586,-400.69829,-400.697345,-400.737879,9
72054,NC12CC3NC1C23C#N,4.0943,75.41,-0.2275,0.0138,0.2413,0.126649,29.248,-396.86654,-396.859102,-396.858158,-396.898318,9
72055,NC12CC3OC1C23C#N,4.7496,71.33,-0.2429,0.0086,0.2515,0.113583,28.631,-416.745743,-416.738388,-416.737444,-416.77748,9
72056,NC12CN3CC1C23C#N,5.7431,75.25,-0.2399,0.0022,0.2421,0.126236,29.104,-396.859152,-396.851734,-396.85079,-396.890868,9
72057,OC12CC3CC1C23C#C,1.9916,81.46,-0.2203,0.0385,0.2588,0.135189,31.454,-384.604222,-384.59634,-384.595396,-384.636222,9
72058,OC12CC3CC1C23C#N,5.5685,75.23,-0.2548,0.0173,0.2721,0.125087,29.2,-400.711314,-400.703783,-400.702839,-400.743235,9
72059,OC12CC3NC1C23C#N,4.3355,71.58,-0.2357,0.0088,0.2445,0.113678,28.521,-416.741443,-416.734063,-416.733119,-416.773244,9
72060,OC12CC3OC1C23C#C,1.1763,73.41,-0.2245,0.0265,0.251,0.110861,30.059,-420.514666,-420.507012,-420.506068,-420.546559,9
72061,OC12CC3OC1C23C#N,4.5524,67.49,-0.252,0.0037,0.2557,0.100628,27.885,-436.620079,-436.612769,-436.611825,-436.651872,9
72062,OC12CN3CC1C23C#C,2.7431,77.77,-0.2259,0.0193,0.2452,0.123499,30.535,-400.629384,-400.621666,-400.620722,-400.661258,9
72063,OC12CN3CC1C23C#N,6.0247,71.56,-0.2497,-0.0028,0.2469,0.113271,28.371,-416.733939,-416.726569,-416.725624,-416.765705,9
72064,CC12CC3CC1C23C=O,2.9514,82.01,-0.2397,-0.0206,0.2191,0.159114,31.235,-385.862925,-385.854804,-385.85386,-385.895412,9
72065,CC12CC3CN1C23C=O,3.9247,78.23,-0.2425,-0.0347,0.2078,0.147139,30.476,-401.897819,-401.889803,-401.888858,-401.930274,9
72066,CC12CC3OC1C23C=O,2.3335,74.28,-0.2386,-0.0298,0.2088,0.134633,29.978,-421.773592,-421.765616,-421.764671,-421.806116,9
72067,CC12CN3CC1C23C=O,2.7786,78.0,-0.2383,-0.03,0.2083,0.147347,30.423,-401.889451,-401.881431,-401.880486,-401.921941,9
72068,CC12OC3CC1C23C=O,1.9754,74.52,-0.2364,-0.0289,0.2075,0.134604,29.987,-421.777943,-421.769977,-421.769033,-421.810474,9
72069,OC12CC3CC1C23C=O,3.1769,74.65,-0.2338,-0.0271,0.2068,0.135943,29.377,-421.786877,-421.779487,-421.778543,-421.818445,9
72070,OC12CC3OC1C23C=O,2.1713,66.8,-0.2386,-0.0402,0.1984,0.111286,28.277,-457.695173,-457.687841,-457.686897,-457.726911,9
72071,OC12CN3CC1C23C=O,1.9995,70.6,-0.2324,-0.0394,0.193,0.12392,28.802,-437.810858,-437.803427,-437.802482,-437.842649,9
72072,CC12CC3CC1C2C3=O,3.3805,78.6,-0.2293,-0.0029,0.2263,0.161615,29.616,-385.929294,-385.922059,-385.921115,-385.9606,9
72073,CC12CC3CN1C2C3=O,2.7093,75.05,-0.2377,-0.0187,0.2191,0.149795,28.796,-401.967109,-401.959996,-401.959052,-401.998338,9
72074,CC12CC3NC1C2C3=O,2.562,74.89,-0.213,-0.011,0.202,0.150189,28.986,-401.963858,-401.956725,-401.955781,-401.995123,9
72075,CC12CC3OC1C2C3=O,3.3596,71.16,-0.2237,-0.0166,0.2071,0.137205,28.323,-421.840134,-421.833091,-421.832147,-421.871352,9
72076,CC12OC3CC1C2C3=O,3.251,71.28,-0.2236,-0.0163,0.2073,0.137136,28.379,-421.844205,-421.837162,-421.836218,-421.875413,9
72077,CC12OC3OC1C2C3=O,3.239,63.65,-0.2302,-0.0285,0.2017,0.112904,26.915,-457.758895,-457.752103,-457.751159,-457.789948,9
72078,OC12CC3CC1C2C3=O,2.3478,71.28,-0.2321,-0.0059,0.2263,0.13805,28.393,-421.850092,-421.843238,-421.842294,-421.881004,9
72079,OC12CC3NC1C2C3=O,1.5523,67.64,-0.2166,-0.0136,0.203,0.126648,27.744,-437.884027,-437.877286,-437.876342,-437.914882,9
72080,OC12CC3OC1C2C3=O,3.5449,63.58,-0.2252,-0.0204,0.2049,0.113372,27.257,-457.758132,-457.751358,-457.750414,-457.789091,9
72081,CC12CC3CC1C2C=C3,0.4889,86.02,-0.2175,0.027,0.2445,0.186131,30.582,-349.98296,-349.975858,-349.974914,-350.01376,9
72082,CC12CC3OC1C2C=C3,1.4341,78.6,-0.2215,0.0154,0.2368,0.161893,29.228,-385.899402,-385.892508,-385.891563,-385.9301,9
72083,CC12OC3CC1C2C=C3,1.2195,78.84,-0.2207,0.0163,0.2371,0.161852,29.255,-385.903264,-385.896381,-385.895437,-385.933941,9
72084,CC12OC3OC1C2C=C3,1.4946,71.42,-0.2285,0.0066,0.2351,0.13753,27.843,-421.823107,-421.816437,-421.815493,-421.85369,9
72085,OC12CC3CC1C2C=C3,0.96,78.35,-0.2143,0.0222,0.2366,0.162511,29.449,-385.904533,-385.89775,-385.896806,-385.935017,9
72086,OC12CC3OC1C2C=C3,0.9548,70.8,-0.2175,0.0086,0.226,0.138194,28.096,-421.818446,-421.811878,-421.810934,-421.848815,9
72087,CC12CC3CC1C2CC3,0.0529,87.79,-0.2453,0.0792,0.3246,0.209922,32.051,-351.187155,-351.179486,-351.178542,-351.21876,9
72088,CC12CC3CC1C2CO3,1.5222,81.06,-0.2284,0.0835,0.312,0.185605,30.677,-387.10667,-387.099236,-387.098292,-387.138075,9
72089,CC12CC3CC1C2OC3,1.4644,80.93,-0.2152,0.0821,0.2973,0.185673,30.597,-387.10251,-387.095067,-387.094123,-387.133981,9
72090,CC12CC3CCC1C2O3,1.41,80.39,-0.2167,0.0824,0.2991,0.185753,30.689,-387.105948,-387.098484,-387.09754,-387.137436,9
72091,CC12CC3CN1C2CO3,0.9127,77.5,-0.2198,0.0851,0.3049,0.173773,29.89,-403.1464,-403.139097,-403.138153,-403.177682,9
72092,CC12CC3COC1C2O3,1.3991,73.57,-0.2173,0.0848,0.3021,0.161424,29.248,-423.01793,-423.010714,-423.00977,-423.049202,9
72093,CC12CC3OC1C2CO3,2.2873,73.33,-0.23,0.0868,0.3169,0.161701,29.096,-423.030602,-423.023432,-423.022488,-423.061868,9
72094,CC12OC3CC1C2CC3,1.2127,80.58,-0.2171,0.0816,0.2987,0.185698,30.734,-387.109774,-387.102321,-387.101377,-387.141238,9
72095,CC12OC3CC1C2CO3,2.1596,73.54,-0.2291,0.0831,0.3121,0.161675,29.126,-423.03462,-423.027463,-423.026519,-423.065854,9
72096,CC12OC3CC1C2OC3,1.2138,73.76,-0.2163,0.0825,0.2989,0.161425,29.264,-423.022147,-423.014963,-423.014019,-423.053359,9
72097,CC12OC3CCC1C2O3,1.4642,73.21,-0.2195,0.0862,0.3057,0.161513,29.264,-423.030873,-423.023625,-423.022681,-423.06228,9
72098,CC12OC3CNC1C2O3,1.251,69.85,-0.1998,0.0758,0.2757,0.149986,28.754,-439.063416,-439.056279,-439.055334,-439.094673,9
72099,CC12OC3COC1C2O3,0.8158,66.53,-0.2249,0.0738,0.2987,0.13715,27.791,-458.93931,-458.932329,-458.931385,-458.970455,9
72100,OC12CC3CC1C2CC3,1.4004,80.17,-0.2382,0.077,0.3152,0.186308,30.93,-387.109616,-387.102255,-387.101311,-387.14092,9
72101,OC12CC3CC1C2CO3,0.8235,73.51,-0.2323,0.0781,0.3103,0.161972,29.552,-423.028518,-423.021396,-423.020452,-423.059619,9
72102,OC12CC3CC1C2OC3,1.2298,73.26,-0.2147,0.0797,0.2944,0.16209,29.445,-423.02436,-423.017249,-423.016305,-423.055491,9
72103,OC12CC3CCC1C2O3,0.8428,72.83,-0.2127,0.0767,0.2893,0.162108,29.538,-423.026955,-423.019836,-423.018892,-423.058086,9
72104,OC12CC3CNC1C2O3,0.8232,69.61,-0.1932,0.0744,0.2675,0.150552,29.065,-439.06079,-439.053763,-439.052819,-439.091816,9
72105,OC12CC3COC1C2O3,1.7752,65.97,-0.219,0.0699,0.289,0.137841,28.056,-458.93829,-458.931444,-458.9305,-458.969168,9
72106,OC12CC3OC1C2CO3,1.5963,65.89,-0.2269,0.0707,0.2976,0.138034,27.946,-458.950805,-458.943984,-458.94304,-458.981704,9
72107,CC12CC3CC1C3C2=O,3.0646,78.8,-0.2292,-0.002,0.2272,0.16085,29.752,-385.883356,-385.875997,-385.875053,-385.914845,9
72108,CC12CC3CN1C3C2=O,3.2641,75.37,-0.2408,-0.0194,0.2214,0.148873,29.064,-401.913648,-401.906399,-401.905455,-401.945037,9
72109,CC12CC3OC1C3C2=O,1.4903,70.95,-0.2336,-0.017,0.2165,0.136516,28.478,-421.800513,-421.793337,-421.792393,-421.831929,9
72110,CC12CN3CC1C3C2=O,2.9911,75.07,-0.2339,-0.0173,0.2166,0.149081,28.984,-401.905819,-401.898563,-401.897619,-401.937259,9
72111,CC12OC3CC1C3C2=O,3.0775,71.87,-0.2245,-0.0153,0.2092,0.13629,28.588,-421.800746,-421.793563,-421.792619,-421.832149,9
72112,OC12CC3CC1C3C2=O,2.4158,71.56,-0.237,-0.01,0.227,0.137445,28.432,-421.808351,-421.801369,-421.800425,-421.839446,9
72113,OC12CC3OC1C3C2=O,1.0313,63.7,-0.2348,-0.0265,0.2083,0.112965,27.239,-457.723514,-457.71668,-457.715736,-457.754569,9
72114,OC12CN3CC1C3C2=O,2.0801,67.95,-0.2382,-0.0254,0.2128,0.125668,27.644,-437.82986,-437.823001,-437.822057,-437.860868,9
72115,CC12CC3CC1C3C=C2,0.1608,85.78,-0.2276,0.0201,0.2477,0.185713,30.233,-349.952499,-349.945581,-349.944636,-349.983109,9
72116,CC12CC3OC1C3C=C2,1.5812,78.16,-0.231,0.0084,0.2394,0.161476,28.928,-385.873042,-385.866301,-385.865357,-385.903578,9
72117,CC12OC3CC1C3C=C2,1.2591,78.83,-0.2372,0.0101,0.2473,0.16113,29.143,-385.877257,-385.870495,-385.86955,-385.907761,9
72118,OC12CC3CC1C3C=C2,1.4091,78.34,-0.2337,0.0157,0.2494,0.161974,29.165,-385.876997,-385.870285,-385.869341,-385.907465,9
72119,OC12CC3OC1C3C=C2,2.6988,70.74,-0.2342,0.0041,0.2383,0.13756,27.93,-421.79587,-421.789282,-421.788338,-421.826352,9
72120,CC12CC3CC1C=CC23,0.1304,85.73,-0.2278,0.02,0.2478,0.185969,30.127,-349.954541,-349.947651,-349.946707,-349.985105,9
72121,CC12CC3OC1C=CC23,1.4933,78.57,-0.2371,0.0073,0.2444,0.16146,28.98,-385.875172,-385.868415,-385.867471,-385.905694,9
72122,CC12OC3CC1C=CC23,1.4433,78.15,-0.2303,0.0099,0.2402,0.161584,28.935,-385.879197,-385.872433,-385.871489,-385.909765,9
72123,OC12CC3CC1C=CC23,1.4159,78.35,-0.2297,0.0196,0.2494,0.162214,29.089,-385.879615,-385.87287,-385.871926,-385.910141,9
72124,OC12CC3OC1C=CC23,0.9499,71.26,-0.2378,0.0061,0.2439,0.137747,27.875,-421.798198,-421.791659,-421.790715,-421.82856,9
72125,OC12CN3CC1C=CC23,1.8703,75.15,-0.2264,-0.0016,0.2247,0.150851,28.071,-401.909597,-401.90315,-401.902206,-401.939811,9
72126,CC12CC3CC1CC23C,0.1778,88.9,-0.2514,0.0882,0.3396,0.207294,33.821,-351.141026,-351.13293,-351.131986,-351.172761,9
72127,CC12CC3CC1CC23O,1.1292,81.56,-0.2476,0.0791,0.3267,0.183778,32.674,-387.066538,-387.058679,-387.057735,-387.098085,9
72128,CC12CC3CC1OC23C,1.4797,81.43,-0.2333,0.0888,0.3222,0.183154,32.503,-387.068631,-387.0607,-387.059756,-387.10033,9
72129,CC12CC3CN1CC23O,1.9497,77.99,-0.2194,0.0726,0.292,0.172146,31.88,-403.095284,-403.087553,-403.086609,-403.126757,9
72130,CC12CC3OC1CC23C,1.7741,81.62,-0.2334,0.0852,0.3186,0.183092,32.531,-387.061847,-387.053925,-387.052981,-387.093521,9
72131,CC12CC3OC1CC23O,0.9617,74.31,-0.2296,0.0689,0.2986,0.159425,31.436,-422.986115,-422.978419,-422.977475,-423.017604,9
72132,CC12NC3CC1OC23C,1.3403,77.87,-0.2244,0.0767,0.3011,0.171716,31.853,-403.106906,-403.099077,-403.098132,-403.138568,9
72133,CC12OC3CC1CC23O,2.2547,74.17,-0.2362,0.0718,0.308,0.159432,31.434,-422.991387,-422.983637,-422.982692,-423.022994,9
72134,CC12OC3CC1OC23C,0.2661,74.26,-0.2388,0.0843,0.3231,0.15882,31.227,-422.993907,-422.986138,-422.985194,-423.025575,9
72135,OC12CC3CC1CC23O,0.6225,73.95,-0.2213,0.0607,0.282,0.160614,31.242,-422.992353,-422.984916,-422.983972,-423.023493,9
72136,OC12CC3OC1CC23O,2.3746,66.86,-0.2319,0.0506,0.2825,0.136188,30.026,-458.910402,-458.903108,-458.902164,-458.941505,9
72137,CC12CC3CC1CC2C3,0.1579,87.47,-0.2643,0.0819,0.3462,0.209932,31.385,-351.180742,-351.173569,-351.172625,-351.211553,9
72138,CC12CC3CC1CC2O3,1.5832,80.39,-0.2346,0.0851,0.3197,0.185828,30.027,-387.102935,-387.095976,-387.095032,-387.133632,9
72139,CC12CC3CC1OC2C3,1.7585,80.21,-0.232,0.0847,0.3167,0.185879,29.925,-387.106865,-387.099914,-387.09897,-387.137574,9
72140,CC12CC3CN1CC2O3,0.8868,76.99,-0.2066,0.0892,0.2957,0.174077,29.205,-403.133237,-403.126421,-403.125477,-403.163838,9
72141,CC12CC3OC1CC2O3,2.2346,72.91,-0.2466,0.0866,0.3332,0.16181,28.542,-423.030649,-423.023921,-423.022977,-423.061234,9
72142,CC12CN3CC1OC2C3,1.5858,76.35,-0.2081,0.0781,0.2862,0.174453,28.947,-403.134934,-403.128142,-403.127198,-403.165561,9
72143,CC12OC3CC1CC2C3,1.1621,80.07,-0.2452,0.0825,0.3277,0.185963,29.986,-387.112129,-387.105154,-387.104209,-387.142874,9
72144,CC12OC3CC1CC2O3,1.7722,72.86,-0.2508,0.0857,0.3365,0.161911,28.459,-423.038167,-423.031442,-423.030498,-423.068774,9
72145,CC12OC3CC1OC2C3,0.4954,73.0,-0.2413,0.0824,0.3237,0.161847,28.505,-423.036764,-423.030023,-423.029078,-423.067391,9
72146,OC12CC3CC1CC2C3,1.3594,80.04,-0.2429,0.0783,0.3212,0.186478,30.202,-387.104578,-387.09769,-387.096746,-387.135144,9
72147,OC12CC3CC1CC2O3,1.0108,73.06,-0.2336,0.0705,0.3041,0.162191,28.893,-423.025496,-423.018819,-423.017875,-423.055935,9
72148,OC12CC3CC1OC2C3,2.664,72.84,-0.2328,0.0704,0.3032,0.16217,28.831,-423.028323,-423.021623,-423.020678,-423.058821,9
72149,OC12CC3OC1CC2O3,2.1685,65.7,-0.247,0.0619,0.3089,0.138237,27.36,-458.951452,-458.945025,-458.944081,-458.981752,9
72150,OC12CN3CC1OC2C3,2.0119,69.03,-0.2085,0.0632,0.2716,0.150678,27.885,-439.054784,-439.048235,-439.047291,-439.085201,9
72151,CC12CC3CC1CC3C2,0.0072,87.33,-0.2742,0.0928,0.367,0.211174,30.504,-351.16414,-351.157321,-351.156377,-351.194692,9
72152,CC12CC3CC1CC3O2,1.335,80.25,-0.2387,0.0946,0.3333,0.186641,29.352,-387.097162,-387.090492,-387.089547,-387.127641,9
72153,CC12CC3CC1OC3C2,1.4822,80.11,-0.2384,0.093,0.3313,0.18667,29.324,-387.093139,-387.086464,-387.085519,-387.123633,9
72154,CC12CC3CC1OC3O2,2.1184,72.83,-0.2519,0.0945,0.3464,0.162474,27.946,-423.026983,-423.020502,-423.019558,-423.05739,9
72155,CC12CC3OC1CC3O2,0.2689,73.17,-0.2328,0.0935,0.3263,0.162181,28.113,-423.024406,-423.017891,-423.016947,-423.054826,9
72156,CC12CC3OC1OC3C2,2.2544,72.64,-0.2534,0.09,0.3434,0.162483,27.935,-423.022769,-423.016273,-423.015329,-423.0532,9
72157,CC12OC3CC1CC3O2,1.9083,72.9,-0.2504,0.0931,0.3436,0.162266,28.054,-423.030035,-423.023523,-423.022579,-423.060483,9
72158,OC12CC3CC1CC3C2,1.3048,79.89,-0.2459,0.0772,0.3231,0.187491,29.422,-387.088623,-387.082046,-387.081102,-387.118977,9
72159,OC12CC3CC1OC3C2,2.3838,72.69,-0.2394,0.0709,0.3103,0.163057,28.195,-423.016429,-423.010007,-423.009063,-423.046716,9
72160,OC12CC3OC1OC3C2,2.0227,65.21,-0.2489,0.0638,0.3127,0.138908,26.747,-458.945527,-458.939354,-458.938409,-458.97565,9
72161,CC12CC3CC1CCC23,0.1301,87.6,-0.2676,0.0826,0.3502,0.20972,31.646,-351.169567,-351.162214,-351.16127,-351.200655,9
72162,CC12CC3CC1COC23,1.5121,80.41,-0.2309,0.0868,0.3177,0.185822,30.047,-387.091671,-387.08457,-387.083625,-387.122622,9
72163,CC12CC3CC1OCC23,1.5245,80.57,-0.2338,0.089,0.3228,0.185845,30.038,-387.091146,-387.084061,-387.083117,-387.122059,9
72164,CC12CC3OC1CCC23,1.6391,80.55,-0.2305,0.0841,0.3146,0.185465,30.359,-387.092016,-387.084826,-387.083881,-387.123048,9
72165,CC12CC3OC1COC23,2.0067,73.45,-0.2259,0.0856,0.3115,0.161389,28.797,-423.010694,-423.003748,-423.002804,-423.041594,9
72166,CC12CC3OC1OCC23,2.5428,73.23,-0.2421,0.0908,0.3329,0.161704,28.655,-423.018843,-423.01196,-423.011016,-423.049661,9
72167,CC12CN3CC1OCC23,1.3824,76.71,-0.2193,0.0846,0.3039,0.1743,29.165,-403.117861,-403.110926,-403.109981,-403.14868,9
72168,CC12OC3CC1CCC23,1.6843,79.92,-0.2326,0.0818,0.3145,0.185479,30.408,-387.09378,-387.086572,-387.085628,-387.124856,9
72169,CC12OC3CC1COC23,1.2124,72.99,-0.2414,0.0854,0.3267,0.161451,28.834,-423.014503,-423.007543,-423.006599,-423.045433,9
72170,CC12OC3CC1OCC23,1.0484,73.07,-0.2291,0.0917,0.3208,0.161491,28.831,-423.013041,-423.006114,-423.00517,-423.043905,9
72171,OC12CC3CC1CCC23,1.2033,80.29,-0.2519,0.0773,0.3292,0.186321,30.425,-387.096495,-387.089439,-387.088495,-387.127298,9
72172,OC12CC3CC1COC23,2.6095,73.17,-0.2331,0.0717,0.3048,0.162236,28.907,-423.017277,-423.010462,-423.009518,-423.047929,9
72173,OC12CC3CC1OCC23,1.1598,73.04,-0.2312,0.0824,0.3137,0.162399,28.773,-423.017564,-423.010852,-423.009908,-423.048111,9
72174,OC12CC3OC1CCC23,0.9756,73.34,-0.2333,0.0673,0.3006,0.161858,29.205,-423.017169,-423.010249,-423.009305,-423.047948,9
72175,OC12CC3OC1COC23,2.3435,66.31,-0.2293,0.0597,0.2891,0.137765,27.637,-458.934321,-458.927683,-458.926739,-458.964888,9
72176,OC12CC3OC1OCC23,1.8289,66.07,-0.2458,0.0655,0.3113,0.137949,27.574,-458.941895,-458.935197,-458.934252,-458.972612,9
72177,OC12CN3CC1OCC23,0.5633,69.37,-0.2209,0.0738,0.2948,0.150905,27.859,-439.043502,-439.036946,-439.036002,-439.073947,9
72178,CC12CC3CC4C(C13)N24,1.6402,81.03,-0.2176,0.0823,0.2999,0.173474,29.188,-365.968889,-365.962093,-365.961149,-365.999452,9
72179,CC12CC3CC4C(C14)C23,0.207,84.59,-0.2352,0.0933,0.3285,0.185367,29.875,-349.928779,-349.921912,-349.920968,-349.959376,9
72180,CC12CC3CC4C1N4C23,1.6616,80.51,-0.2216,0.0791,0.3007,0.173837,28.984,-365.973279,-365.966494,-365.96555,-366.003871,9
72181,CC12CC3CN4C(C14)C23,1.447,80.87,-0.2288,0.0813,0.3101,0.173583,28.989,-365.96672,-365.959963,-365.959019,-365.997276,9
72182,CC12CC3OC4C(C14)C23,1.4922,77.03,-0.2248,0.0832,0.308,0.161146,28.474,-385.848078,-385.841456,-385.840511,-385.878522,9
72183,CC12CN3CC4C(C13)N24,0.3743,77.53,-0.206,0.0675,0.2735,0.161816,28.288,-381.999132,-381.992471,-381.991527,-382.029619,9
72184,CC12OC3CC4C(C14)C23,1.7176,77.04,-0.2315,0.0809,0.3124,0.161286,28.444,-385.858247,-385.85161,-385.850665,-385.888722,9
72185,CC12OC3CC4C1N4C23,0.2124,73.17,-0.236,0.0627,0.2986,0.149655,27.559,-401.900707,-401.894164,-401.89322,-401.931155,9
72186,CC12OC3CN4C(C14)C23,1.7999,73.42,-0.2207,0.0686,0.2893,0.149405,27.58,-401.894269,-401.887738,-401.886794,-401.924705,9
72187,OC12CC3CC4C(C14)C23,1.274,77.12,-0.2261,0.0794,0.3054,0.161789,28.685,-385.85508,-385.848532,-385.847588,-385.885385,9
72188,OC12CC3CC4C1N4C23,2.5517,73.11,-0.2197,0.0698,0.2895,0.150194,27.813,-401.898309,-401.891843,-401.890899,-401.928605,9
72189,OC12CC3CN4C(C14)C23,0.9699,73.46,-0.2319,0.0716,0.3035,0.149837,27.936,-401.891621,-401.885082,-401.884137,-401.922007,9
72190,OC12CC3OC4C(C14)C23,1.4419,69.73,-0.2318,0.072,0.3038,0.137591,27.247,-421.773857,-421.76757,-421.766625,-421.804,9
72191,OC12CN3CC4C(C14)C23,0.2129,73.57,-0.212,0.0707,0.2827,0.150204,27.74,-401.885932,-401.879544,-401.8786,-401.916131,9
72192,CC12CC3CC4C1C2C34,0.2096,84.67,-0.2355,0.0908,0.3263,0.185426,29.817,-349.926789,-349.919923,-349.918978,-349.957413,9
72193,CC12CC3CC4C1C2N34,1.6404,80.89,-0.2166,0.0843,0.3009,0.173915,28.871,-365.965994,-365.959237,-365.958293,-365.996587,9
72194,CC12CC3CC4C1N2C34,1.5783,80.62,-0.2214,0.0762,0.2976,0.173892,28.957,-365.973576,-365.9668,-365.965856,-366.004186,9
72195,CC12CC3CC4C3C1N24,1.669,81.1,-0.2162,0.0811,0.2973,0.17357,29.125,-365.966809,-365.960006,-365.959061,-365.997422,9
72196,CC12CC3CN4C1C2C34,1.5744,80.99,-0.2031,0.0765,0.2796,0.173867,28.846,-365.961083,-365.954355,-365.953411,-365.991635,9
72197,CC12CC3OC4C1C2C34,1.8653,76.98,-0.2336,0.0748,0.3084,0.161423,28.283,-385.852386,-385.845786,-385.844842,-385.882853,9
72198,CC12CC3OC4C1N2C34,0.6038,73.13,-0.2365,0.056,0.2924,0.149725,27.461,-401.896899,-401.890383,-401.889439,-401.927351,9
72199,CC12CN3CC4C3C1N24,0.484,77.55,-0.2058,0.0675,0.2733,0.161993,28.192,-381.996826,-381.990161,-381.989217,-382.027363,9
72200,CC12OC3CC4C1C2C34,1.2819,77.39,-0.2215,0.0839,0.3054,0.161141,28.478,-385.849601,-385.842951,-385.842007,-385.880102,9
72201,CC12OC3CN4C1C2C34,0.8154,73.76,-0.2019,0.0679,0.2698,0.149505,27.535,-401.881774,-401.875253,-401.874309,-401.912213,9
72202,OC12CC3CC4C1C2C34,1.4406,77.17,-0.2303,0.0739,0.3042,0.161807,28.646,-385.848648,-385.84211,-385.841166,-385.878958,9
72203,OC12CC3CC4C1C2N34,1.1092,73.41,-0.2186,0.0675,0.2861,0.150289,27.688,-401.886793,-401.880376,-401.879432,-401.917056,9
72204,OC12CC3CN4C1C2C34,2.4357,73.51,-0.206,0.0629,0.269,0.15024,27.66,-401.882096,-401.875707,-401.874763,-401.912316,9
72205,OC12CC3OC4C1C2C34,2.5792,69.55,-0.2364,0.0629,0.2993,0.137773,27.114,-421.773719,-421.767446,-421.766502,-421.803872,9
72206,CC12CC3=CCC(O1)C23,1.0156,81.51,-0.2194,-0.0078,0.2116,0.159955,29.815,-385.835951,-385.828782,-385.827838,-385.866911,9
72207,CC12CC3CC=C(C1)C23,0.7954,88.49,-0.2132,0.0038,0.2171,0.184212,31.207,-349.913592,-349.906224,-349.90528,-349.944655,9
72208,CC12CC3CN=C(O1)C23,3.8214,75.46,-0.231,-0.0133,0.2177,0.148467,29.01,-401.892048,-401.88501,-401.884065,-401.922937,9
72209,OC12CC3CC=C(C1)C23,1.6051,81.05,-0.2173,-0.0022,0.2151,0.160541,30.1,-385.840122,-385.833009,-385.832065,-385.870966,9
72210,OC12CN3CC=C(C1)C23,2.4687,76.8,-0.205,-0.0133,0.1917,0.148881,29.244,-401.868805,-401.861811,-401.860867,-401.899584,9
72211,CC12CC3CC=CC1C23,0.4443,87.58,-0.2189,0.0259,0.2448,0.185055,31.352,-349.950525,-349.943016,-349.942071,-349.981843,9
72212,CC12CC3OC=NC1C23,2.2075,75.07,-0.2349,0.0193,0.2542,0.150004,28.611,-401.937787,-401.930753,-401.929808,-401.968803,9
72213,CC12OC3CC=CC1C23,1.4508,80.52,-0.2137,0.0229,0.2366,0.160725,29.973,-385.872749,-385.865443,-385.864499,-385.903974,9
72214,OC12CC3CC=CC1C23,0.9518,79.86,-0.2166,0.0231,0.2397,0.161406,30.235,-385.873775,-385.866557,-385.865613,-385.904815,9
72215,OC12CC3OC=NC1C23,1.236,67.53,-0.2349,0.0158,0.2506,0.126339,27.459,-437.860475,-437.853742,-437.852797,-437.891208,9
72216,OC12CN3CC=CC1C23,1.9643,76.38,-0.2014,0.0168,0.2182,0.149561,29.391,-401.903179,-401.896114,-401.89517,-401.934089,9
72217,CC12CC3CCC(C1)C23,0.1541,87.93,-0.2576,0.0793,0.3369,0.208515,32.374,-351.154946,-351.147144,-351.1462,-351.18691,9
72218,CC12CC3CCC(O1)C23,1.5959,81.03,-0.2361,0.0758,0.3119,0.184448,30.947,-387.08654,-387.078899,-387.077954,-387.118645,9
72219,CC12CC3COC(C1)C23,1.6202,81.25,-0.235,0.0817,0.3167,0.184434,30.856,-387.078918,-387.071368,-387.070424,-387.11062,9
72220,CC12CC3OCC(O1)C23,1.9575,74.21,-0.2424,0.0741,0.3165,0.160267,29.463,-423.007515,-423.000178,-422.999233,-423.039072,9
72221,CC12CN3CCC(O1)C23,0.5102,77.74,-0.2134,0.0659,0.2793,0.172857,30.017,-403.120787,-403.113354,-403.11241,-403.152469,9
72222,OC12CC3CCC(C1)C23,1.178,80.47,-0.2409,0.0763,0.3171,0.184765,31.378,-387.081212,-387.073601,-387.072657,-387.11299,9
72223,OC12CC3COC(C1)C23,1.1567,73.87,-0.234,0.0704,0.3044,0.16067,29.842,-423.004863,-422.997509,-422.996565,-423.03639,9
72224,CC12CC3CCC1(C)C23,0.2013,88.99,-0.2404,0.0893,0.3298,0.20718,34.391,-351.153027,-351.144608,-351.143664,-351.185199,9
72225,CC12CC3CCC1(O)C23,1.3399,81.67,-0.2319,0.076,0.3079,0.183484,33.297,-387.077169,-387.06903,-387.068086,-387.109044,9
72226,CC12CC3COC1(C)C23,1.4499,82.09,-0.2186,0.0913,0.3099,0.182904,32.977,-387.074655,-387.066436,-387.065491,-387.106726,9
72227,CC12CC3OCC1(C)C23,1.8097,81.65,-0.2335,0.0848,0.3183,0.183176,32.866,-387.073239,-387.065046,-387.064102,-387.105303,9
72228,CC12CC3OCC1(O)C23,1.2086,74.48,-0.2344,0.0661,0.3005,0.15941,31.758,-422.995772,-422.987892,-422.986948,-423.027484,9
72229,CC12CCC3CC1(O)C23,1.3265,81.57,-0.2291,0.0757,0.3048,0.183649,33.17,-387.078747,-387.070675,-387.069731,-387.110543,9
72230,CC12CCC3OC1(C)C23,1.583,81.73,-0.2158,0.0891,0.3049,0.182843,33.101,-387.075646,-387.067392,-387.066448,-387.107751,9
72231,CC12CCN3CC1(O)C23,0.316,77.89,-0.2147,0.0684,0.2831,0.172042,32.23,-403.109031,-403.101119,-403.100175,-403.140721,9
72232,CC12CN3CCC1(O)C23,1.0727,78.01,-0.2122,0.0696,0.2818,0.171936,32.329,-403.107506,-403.099537,-403.098592,-403.139269,9
72233,CC12COC3CC1(O)C23,1.7756,74.41,-0.2362,0.0696,0.3058,0.159554,31.672,-422.998438,-422.990578,-422.989634,-423.030151,9
72234,CC12OC3CCC1(O)C23,0.725,74.29,-0.2125,0.0665,0.279,0.159333,31.888,-422.997954,-422.99003,-422.989086,-423.029725,9
72235,CC12OC3COC1(C)C23,2.0163,75.01,-0.2099,0.0819,0.2918,0.158538,31.623,-422.992042,-422.984029,-422.983085,-423.024001,9
72236,CC12OCC3CC1(O)C23,0.4396,74.45,-0.2165,0.0726,0.2891,0.159378,31.784,-422.999164,-422.991256,-422.990312,-423.030908,9
72237,OC12CC3CCC1(O)C23,1.7594,73.95,-0.2197,0.0597,0.2794,0.160362,31.664,-423.001301,-422.993666,-422.992722,-423.03269,9
72238,OC12CC3OCC1(O)C23,2.2863,66.94,-0.2293,0.051,0.2802,0.136198,30.193,-458.918906,-458.9115,-458.910555,-458.95016,9
72239,OC12CN3CCC1(O)C23,2.5127,70.4,-0.2183,0.0548,0.2731,0.148564,30.878,-439.031734,-439.024228,-439.023284,-439.063007,9
72240,CC12C3CCC1CC23O,1.0851,81.7,-0.2351,0.0816,0.3167,0.183495,33.34,-387.080414,-387.072098,-387.071154,-387.112622,9
72241,CC12C3CCN1CC23O,2.0854,78.2,-0.2133,0.0755,0.2889,0.17188,32.431,-403.112956,-403.104849,-403.103905,-403.144964,9
72242,CC12C3COC1CC23O,1.4253,74.65,-0.2349,0.0771,0.312,0.15949,31.777,-422.999684,-422.991634,-422.99069,-423.031721,9
72243,CC12C3OCC1CC23O,0.6252,74.53,-0.217,0.0794,0.2964,0.159462,31.765,-422.997332,-422.989282,-422.988338,-423.029369,9
72244,CC12CC3CCC1C23C,0.2933,89.23,-0.2334,0.0862,0.3196,0.20713,34.457,-351.156787,-351.148211,-351.147267,-351.189208,9
72245,CC12CC3CCC1C23O,1.2101,81.78,-0.2331,0.0745,0.3077,0.183594,33.292,-387.077592,-387.069338,-387.068394,-387.109682,9
72246,CC12CC3COC1C23C,1.7046,82.11,-0.2183,0.089,0.3073,0.183003,32.959,-387.074089,-387.065731,-387.064787,-387.106412,9
72247,CC12CC3COC1C23O,0.8538,74.75,-0.2172,0.0698,0.287,0.159396,31.816,-422.994257,-422.986217,-422.985272,-423.026247,9
72248,CC12CC3OCC1C23C,1.7819,82.03,-0.2311,0.0873,0.3184,0.183122,32.926,-387.076702,-387.068368,-387.067424,-387.10899,9
72249,CC12CC3OCC1C23O,1.2486,74.58,-0.225,0.0725,0.2974,0.159605,31.722,-422.996708,-422.988736,-422.987792,-423.028602,9
72250,CC12NC3COC1C23O,1.73,71.53,-0.2138,0.0668,0.2806,0.147873,31.179,-439.02623,-439.01831,-439.017366,-439.058151,9
72251,CC12OC3CCC1C23C,1.6824,81.92,-0.2155,0.0891,0.3046,0.182881,33.117,-387.078366,-387.069962,-387.069018,-387.110762,9
72252,CC12OC3CCC1C23O,2.2837,74.67,-0.2202,0.07,0.2901,0.159327,31.931,-422.998218,-422.990164,-422.98922,-423.030235,9
72253,CC12OC3COC1C23C,2.2749,74.95,-0.2102,0.0818,0.292,0.158629,31.597,-422.990595,-422.982428,-422.981483,-423.022868,9
72254,CC12OC3COC1C23O,1.9077,67.82,-0.2141,0.0629,0.277,0.135045,30.411,-458.909921,-458.902108,-458.901164,-458.941801,9
72255,OC12CC3CCC1C23O,2.4121,74.29,-0.2294,0.0707,0.3001,0.159903,32.186,-422.998371,-422.990383,-422.989438,-423.030208,9
72256,OC12CC3COC1C23O,1.1765,67.22,-0.2162,0.0667,0.2829,0.135728,30.68,-458.914815,-458.907052,-458.906108,-458.946539,9
72257,OC12CC3OCC1C23O,1.8368,67.27,-0.2276,0.0677,0.2953,0.135839,30.631,-458.91701,-458.909305,-458.908361,-458.948641,9
72258,CC12CC3CCC1CC23,0.0519,87.91,-0.2543,0.0849,0.3393,0.209172,32.065,-351.149864,-351.142429,-351.141485,-351.180934,9
72259,CC12CC3CCC1OC23,1.5779,80.44,-0.2302,0.0829,0.3131,0.185178,30.597,-387.075998,-387.068755,-387.06781,-387.107016,9
72260,CC12CC3COC1CC23,1.3749,81.01,-0.2337,0.0866,0.3203,0.18498,30.646,-387.068652,-387.061425,-387.060481,-387.099626,9
72261,CC12CC3COC1CN23,0.3472,77.26,-0.214,0.09,0.3041,0.173329,29.836,-403.104062,-403.096988,-403.096044,-403.134908,9
72262,CC12CC3OCC1CC23,1.4785,80.97,-0.2354,0.0858,0.3213,0.184956,30.629,-387.068752,-387.061543,-387.060599,-387.0997,9
72263,CC12CC3OCC1OC23,2.3418,73.66,-0.226,0.0711,0.2971,0.160902,29.104,-422.989383,-422.982384,-422.98144,-423.020257,9
72264,CC12CN3CCN1CC23,0.2104,80.97,-0.1898,0.0844,0.2742,0.185696,30.46,-383.207956,-383.200808,-383.199864,-383.238828,9
72265,CC12OC3CCC1CC23,1.426,80.43,-0.2281,0.0845,0.3125,0.185055,30.696,-387.079962,-387.072707,-387.071763,-387.11098,9
72266,CC12OC3CCC1OC23,0.2428,73.23,-0.2377,0.069,0.3068,0.160898,29.254,-423.004108,-422.997026,-422.996082,-423.035103,9
72267,CC12OC3COC1CC23,2.1274,73.74,-0.2235,0.077,0.3005,0.160782,29.227,-422.993603,-422.986563,-422.985619,-423.024519,9
72268,OC12CC3CCC1CC23,1.3673,80.5,-0.2448,0.0799,0.3247,0.185528,30.999,-387.076354,-387.069141,-387.068197,-387.107249,9
72269,OC12CC3CCC1OC23,2.5227,73.1,-0.2369,0.0664,0.3033,0.161307,29.613,-423.000305,-422.993223,-422.992279,-423.031245,9
72270,OC12CC3COC1CC23,0.5507,73.6,-0.2301,0.0773,0.3074,0.161382,29.534,-422.994714,-422.987742,-422.986798,-423.025453,9
72271,OC12CC3OCC1CC23,1.5111,73.65,-0.2401,0.0747,0.3148,0.161295,29.551,-422.994598,-422.987616,-422.986672,-423.025364,9
72272,OC12CC3OCC1NC23,0.5429,69.87,-0.2195,0.0779,0.2974,0.150448,28.448,-439.038412,-439.031725,-439.03078,-439.068932,9
72273,OC12CC3OCC1OC23,2.7633,66.41,-0.2311,0.0574,0.2885,0.137034,28.102,-458.913139,-458.906318,-458.905374,-458.943909,9
72274,OC12CN3CCC1CC23,2.2832,77.12,-0.2045,0.0726,0.2771,0.173853,30.155,-403.104364,-403.097287,-403.096343,-403.135174,9
72275,CC12CC3CCCC1C23,0.1124,88.79,-0.2359,0.085,0.3208,0.209207,32.72,-351.151901,-351.14406,-351.143115,-351.183594,9
72276,CC12CC3CCOC1C23,1.3878,81.65,-0.2206,0.0856,0.3062,0.184986,31.313,-387.067768,-387.060099,-387.059155,-387.099447,9
72277,CC12CC3COCC1C23,1.4392,82.08,-0.2294,0.0877,0.3171,0.185,31.175,-387.071093,-387.063489,-387.062545,-387.102617,9
72278,CC12CC3COCC1N23,0.8179,78.26,-0.227,0.0851,0.3122,0.173239,30.442,-403.115219,-403.107687,-403.106742,-403.146735,9
72279,CC12CC3OCCC1C23,1.4614,81.45,-0.237,0.0846,0.3216,0.185266,31.201,-387.0707,-387.063121,-387.062177,-387.102232,9
72280,CC12CC3OCCN1C23,1.1227,78.3,-0.2176,0.0879,0.3055,0.173034,30.575,-403.106511,-403.099003,-403.098059,-403.138009,9
72281,CC12CC3OCOC1C23,1.8242,74.08,-0.2321,0.0857,0.3178,0.161191,29.677,-422.991003,-422.98365,-422.982706,-423.022455,9
72282,CC12CN3CCOC1C23,0.5369,78.32,-0.2003,0.0808,0.2811,0.173067,30.532,-403.097211,-403.089628,-403.088683,-403.128873,9
72283,CC12OC3CCCC1C23,1.4319,81.51,-0.2199,0.0824,0.3023,0.184793,31.415,-387.076845,-387.069182,-387.068238,-387.108435,9
72284,CC12OC3CCOC1C23,1.4185,74.38,-0.2121,0.0747,0.2868,0.160643,29.978,-422.989999,-422.98256,-422.981616,-423.021461,9
72285,CC12OC3COCC1C23,2.5121,74.94,-0.2239,0.0786,0.3024,0.16047,29.877,-422.988911,-422.981443,-422.980499,-423.020432,9
72286,OC12CC3CCCC1C23,1.2721,81.03,-0.2396,0.0788,0.3184,0.185513,31.643,-387.075252,-387.067669,-387.066725,-387.106712,9
72287,OC12CC3CCOC1C23,1.1193,73.79,-0.2199,0.0788,0.2987,0.16131,30.22,-422.990846,-422.983434,-422.98249,-423.0223,9
72288,OC12CC3COCC1C23,0.4742,74.38,-0.2334,0.0786,0.3119,0.161337,30.07,-422.993965,-422.98664,-422.985696,-423.025228,9
72289,OC12CC3OCCC1C23,1.9131,73.82,-0.2408,0.0763,0.3171,0.161582,30.101,-422.993216,-422.985911,-422.984966,-423.024494,9
72290,OC12CC3OCOC1C23,1.4027,66.37,-0.2303,0.0735,0.3037,0.137506,28.563,-458.913248,-458.906169,-458.905224,-458.944446,9
72291,OC12CN3CCOC1C23,1.3866,70.52,-0.1997,0.073,0.2727,0.149415,29.403,-439.018748,-439.011469,-439.010525,-439.050102,9
72292,CC12CC=C3C4C(C13)N24,0.8855,81.08,-0.2072,-0.0454,0.1618,0.147628,29.004,-364.674914,-364.668065,-364.667121,-364.705413,9
72293,CC12CC=C3C4C(C14)C23,1.2436,84.64,-0.1925,-0.0306,0.1619,0.15958,29.594,-348.634802,-348.627959,-348.627015,-348.665256,9
72294,CC12CC=C3C4C1N4C23,2.1089,80.08,-0.2066,-0.0461,0.1605,0.148112,28.519,-364.680069,-364.673339,-364.672394,-364.710511,9
72295,CC12CN=C3C1C1C2N31,4.0628,75.28,-0.2053,-0.0496,0.1557,0.136086,27.889,-380.729174,-380.722546,-380.721602,-380.759551,9
72296,OC12CC=C3C4C(C14)C23,0.4529,77.59,-0.1972,-0.0334,0.1638,0.136083,28.282,-384.561088,-384.554582,-384.553638,-384.591249,9
72297,OC12CC=C3C4C1N4C23,2.4476,73.21,-0.2109,-0.0488,0.1621,0.124563,27.23,-400.604803,-400.59841,-400.597466,-400.634947,9
72298,OC12CN=C3C1C1C2N31,3.8167,68.54,-0.209,-0.053,0.156,0.112647,26.498,-416.654538,-416.648285,-416.64734,-416.684572,9
72299,CC12CC=C3C=CC1C23,0.7282,86.69,-0.1881,-0.0129,0.1752,0.160287,30.16,-348.695478,-348.688259,-348.687314,-348.726439,9
72300,OC12CC=C3C=CC1C23,1.7215,79.7,-0.1894,-0.0148,0.1746,0.136626,29.059,-384.621024,-384.614097,-384.613152,-384.651706,9
72301,CC12C3CC1=CCC23O,1.5372,82.57,-0.2094,-0.0274,0.182,0.158365,32.404,-385.792107,-385.784074,-385.783129,-385.823875,9
72302,CC12C3NC1=NCC23N,3.6329,77.61,-0.2187,-0.0468,0.1719,0.147347,31.982,-397.986913,-397.978863,-397.977919,-398.018757,9
72303,CC12C3NC1=NCC23O,2.9186,74.05,-0.2249,-0.0485,0.1763,0.1346,31.186,-417.866302,-417.858408,-417.857464,-417.898055,9
72304,CC12C3OC1=NCC23O,3.1811,69.74,-0.2196,-0.0503,0.1694,0.121565,30.893,-437.745026,-437.737074,-437.736129,-437.776897,9
72305,CC12CC=C3CC1C23C,0.9636,89.66,-0.2034,-0.0261,0.1773,0.181881,33.629,-349.866493,-349.858165,-349.857221,-349.898505,9
72306,CC12CC=C3CC1C23O,1.222,82.4,-0.2084,-0.0351,0.1733,0.158173,32.553,-385.786847,-385.77877,-385.777825,-385.81862,9
72307,CC12CC=C3CN1C23C,0.8206,86.46,-0.2036,-0.0315,0.172,0.169816,33.21,-365.905547,-365.897195,-365.896251,-365.937635,9
72308,CC12CN=C3NC1C23O,3.396,74.0,-0.2171,-0.0557,0.1614,0.134316,31.421,-417.859917,-417.851958,-417.851013,-417.891677,9
72309,CC12CN=C3OC1C23C,4.0894,76.7,-0.2128,-0.0508,0.162,0.144957,32.195,-401.820508,-401.812178,-401.811234,-401.852761,9
72310,CC12CN=C3OC1C23N,4.7091,73.24,-0.2056,-0.0513,0.1543,0.133909,31.981,-417.860931,-417.852717,-417.851773,-417.892995,9
72311,CC12CN=C3OC1C23O,3.2395,69.83,-0.2147,-0.0572,0.1575,0.121339,31.088,-437.739412,-437.731427,-437.730482,-437.771242,9
72312,NC12C3OC1=NCC23O,3.9044,66.28,-0.2111,-0.0507,0.1604,0.110595,30.629,-453.786055,-453.778239,-453.777295,-453.817707,9
72313,NC12CN=C3NC1C23N,3.177,78.16,-0.1969,0.0051,0.202,0.137363,32.387,-414.130995,-414.122692,-414.121748,-414.163389,9
72314,NC12CN=C3NC1C23O,2.6237,74.58,-0.1903,0.0015,0.1918,0.1242,32.035,-434.008225,-433.999694,-433.99875,-434.041716,9
72315,NC12CN=C3OC1C23N,4.2696,69.76,-0.2077,-0.0513,0.1565,0.123356,31.341,-433.906746,-433.898791,-433.897846,-433.938502,9
72316,NC12CN=C3OC1C23O,6.6813,78.92,-0.1845,-0.0669,0.1175,0.11007,31.209,-453.82323,-453.815317,-453.814372,-453.85508,9
72317,OC12CC=C3CC1C23O,2.8965,75.04,-0.2158,-0.0338,0.182,0.134684,31.289,-421.710422,-421.702657,-421.701713,-421.741922,9
72318,OC12CN=C3NC1C23O,3.2431,79.43,-0.1821,-0.0521,0.13,0.112181,31.308,-453.892695,-453.884725,-453.883781,-453.924558,9
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72412,CC12CC(CO1)C(=O)O2,3.9699,67.24,-0.2656,0.0094,0.275,0.137287,28.65,-459.02117,-459.01398,-459.013036,-459.052514,9
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72426,CC12COC(O1)C(=O)C2,3.4973,67.3,-0.2356,-0.0235,0.2121,0.136293,29.229,-458.990245,-458.982807,-458.981863,-459.021925,9
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72428,OC12COC(C1)C(=O)C2,2.8373,67.36,-0.2342,-0.0246,0.2096,0.136688,29.576,-458.981611,-458.974233,-458.973289,-459.013134,9
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72431,CC12CC(CO1)C1OC21,2.6987,73.16,-0.2397,0.0799,0.3196,0.160812,29.376,-423.007395,-423.000423,-422.999479,-423.038184,9
72432,CC12CC(CO1)N1CC21,0.7348,77.16,-0.2226,0.0885,0.3111,0.173442,29.969,-403.122656,-403.115642,-403.114698,-403.153418,9
72433,CC12CCC(C1)C1CC21,0.1432,87.47,-0.2565,0.0864,0.3429,0.209605,32.275,-351.168774,-351.161341,-351.160397,-351.199863,9
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72438,CC12CCC(O1)C1OC21,2.7395,72.89,-0.25,0.0861,0.3361,0.160923,29.444,-423.020058,-423.012966,-423.012022,-423.051061,9
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72440,CC12COC(C1)C1CN21,1.8894,77.06,-0.2358,0.0858,0.3216,0.173582,30.07,-403.125902,-403.118806,-403.117861,-403.156789,9
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72442,CC12COC(C1)C1OC21,1.2568,72.67,-0.2451,0.0827,0.3279,0.161206,29.334,-423.012356,-423.005333,-423.004388,-423.043251,9
72443,CC12COC(O1)C1CC21,1.858,73.03,-0.2478,0.0843,0.3321,0.161347,29.32,-423.024541,-423.017538,-423.016594,-423.055416,9
72444,CC12COC(O1)C1NC21,2.6524,69.62,-0.2388,0.0735,0.3123,0.149688,28.6,-439.058594,-439.051688,-439.050744,-439.089438,9
72445,CC12COC(O1)C1OC21,2.112,65.53,-0.2555,0.0825,0.338,0.136883,27.857,-458.940729,-458.933904,-458.93296,-458.971555,9
72446,CC12OCC(O1)C1CC21,1.4677,73.32,-0.2465,0.0891,0.3356,0.161113,29.442,-423.026995,-423.01996,-423.019016,-423.057901,9
72447,CC12OCC(O1)C1NC21,2.4064,69.94,-0.238,0.0756,0.3136,0.149508,28.698,-439.061174,-439.054252,-439.053307,-439.092029,9
72448,CC12OCC(O1)C1OC21,1.7992,65.85,-0.2548,0.0863,0.3411,0.136741,27.933,-458.943533,-458.936702,-458.935758,-458.974358,9
72449,OC12CCC(C1)C1CC21,1.43,80.11,-0.2445,0.0747,0.3191,0.186093,31.081,-387.093439,-387.086293,-387.085349,-387.124284,9
72450,OC12CCC(C1)C1NC21,1.7033,76.39,-0.2274,0.0809,0.3083,0.174739,30.247,-403.136832,-403.129842,-403.128898,-403.167577,9
72451,OC12CCC(C1)C1OC21,2.9475,72.49,-0.2533,0.0694,0.3227,0.161686,29.637,-423.019469,-423.01249,-423.011546,-423.050268,9
72452,OC12CCC(C1)N1CC21,1.935,76.77,-0.2276,0.0689,0.2965,0.174206,30.313,-403.130016,-403.122972,-403.122028,-403.160807,9
72453,OC12COC(C1)C1CC21,0.8571,73.08,-0.2427,0.0659,0.3087,0.161763,29.694,-423.010874,-423.003941,-423.002997,-423.041589,9
72454,OC12COC(C1)C1NC21,2.0859,69.34,-0.2378,0.0711,0.3088,0.150621,28.779,-439.053252,-439.046497,-439.045553,-439.083846,9
72455,OC12COC(C1)C1OC21,1.6053,65.45,-0.2515,0.0591,0.3106,0.137441,28.205,-458.934735,-458.92799,-458.927046,-458.965379,9
72456,CC12CC(CO1)C=CC2,1.3001,82.36,-0.2332,0.0236,0.2568,0.184938,31.615,-387.119428,-387.111831,-387.110887,-387.150826,9
72457,CC12CC(CO1)N=CO2,1.9098,70.65,-0.2505,0.0186,0.2691,0.15,28.848,-439.117685,-439.110584,-439.10964,-439.14876,9
72458,CC12CC=CC(CO1)O2,0.9759,75.12,-0.2407,0.0145,0.2552,0.160713,30.222,-423.049221,-423.041822,-423.040878,-423.080527,9
72459,CC12CCC(C1)C=CC2,0.1574,88.98,-0.2325,0.0295,0.262,0.209254,32.961,-351.193073,-351.185287,-351.184343,-351.224594,9
72460,CC12CCC(C1)N=CO2,2.2904,77.6,-0.242,0.0279,0.2699,0.174005,30.464,-403.18798,-403.180571,-403.179627,-403.21932,9
72461,CC12CCC(O1)C=CC2,1.3261,81.85,-0.2367,0.0223,0.259,0.184963,31.666,-387.120881,-387.11327,-387.112326,-387.152341,9
72462,CC12COC(C1)C=CC2,1.7144,81.6,-0.2335,0.0147,0.2481,0.185287,31.423,-387.112774,-387.105213,-387.104269,-387.144182,9
72463,CC12COC(O1)C=CC2,1.8615,74.32,-0.2409,0.0088,0.2498,0.161041,30.035,-423.04401,-423.036658,-423.035714,-423.075299,9
72464,OC12CCC(C1)C=CC2,1.2948,81.69,-0.2374,0.0245,0.2619,0.185588,31.877,-387.120352,-387.112793,-387.111849,-387.151709,9
72465,OC12COC(C1)C=CC2,1.9187,74.4,-0.2381,0.0089,0.247,0.161555,30.349,-423.038027,-423.030696,-423.029752,-423.069246,9
72466,CC12CC(CO1)CC=C2,1.5758,82.32,-0.2321,0.017,0.2491,0.184959,31.613,-387.117211,-387.109586,-387.108642,-387.148683,9
72467,CC12CCC(C1)CC=C2,0.2369,89.36,-0.2322,0.0293,0.2615,0.209153,33.045,-351.193456,-351.185606,-351.184662,-351.225079,9
72468,CC12CCC(C1)OC=N2,2.0272,77.69,-0.2427,0.0268,0.2695,0.173987,30.465,-403.18637,-403.178965,-403.17802,-403.21772,9
72469,CC12CCC(CC=C1)O2,1.2762,82.23,-0.2367,0.0223,0.259,0.184986,31.706,-387.121152,-387.1135,-387.112556,-387.152669,9
72470,CC12COC(C1)CC=C2,1.4272,82.52,-0.2342,0.0225,0.2566,0.185104,31.537,-387.116319,-387.108725,-387.10778,-387.147715,9
72471,CC12COC(C1)OC=N2,1.7601,70.41,-0.2531,0.016,0.2691,0.150195,28.77,-439.11317,-439.106083,-439.105139,-439.144244,9
72472,CC12COC(CC=C1)O2,1.3158,75.34,-0.2415,0.0139,0.2554,0.160931,30.114,-423.047036,-423.039646,-423.038702,-423.078344,9
72473,CC12OCC(CC=C1)O2,1.53,75.01,-0.2394,0.0111,0.2505,0.160834,30.179,-423.047636,-423.040235,-423.039291,-423.078968,9
72474,OC12CCC(C1)CC=C2,1.381,81.75,-0.2369,0.0244,0.2613,0.185391,32.018,-387.118885,-387.111237,-387.110293,-387.150374,9
72475,OC12COC(C1)CC=C2,1.3169,75.02,-0.2389,0.0162,0.2551,0.161308,30.507,-423.039764,-423.032384,-423.03144,-423.070999,9
72476,CC12CC(CO1)CCC2,1.4382,83.93,-0.2364,0.0777,0.314,0.208927,33.063,-388.327697,-388.319792,-388.318848,-388.35934,9
72477,CC12CC(CO1)CCO2,2.0755,76.96,-0.2469,0.08,0.3269,0.185027,31.497,-424.25653,-424.248931,-424.247987,-424.287933,9
72478,CC12CC(CO1)COC2,2.0725,77.28,-0.2369,0.08,0.3169,0.184977,31.42,-424.243572,-424.235906,-424.234962,-424.275089,9
72479,CC12CC(CO1)OCC2,0.8586,77.06,-0.2405,0.0812,0.3217,0.184904,31.59,-424.246034,-424.238407,-424.237462,-424.277465,9
72480,CC12CCC(C1)CCC2,0.0864,90.63,-0.2835,0.0745,0.358,0.233185,34.404,-352.401105,-352.393051,-352.392106,-352.432782,9
72481,CC12CCC(C1)CCO2,1.265,83.91,-0.2367,0.0757,0.3124,0.209042,33.045,-388.323651,-388.315836,-388.314892,-388.355145,9
72482,CC12CCC(C1)COC2,1.2548,83.93,-0.2443,0.0781,0.3224,0.209189,32.821,-388.320217,-388.312345,-388.3114,-388.35187,9
72483,CC12CCC(C1)OCC2,1.3295,83.75,-0.2383,0.0754,0.3137,0.209139,32.952,-388.320916,-388.313122,-388.312178,-388.352403,9
72484,CC12CCC(C1)OCO2,1.8344,76.69,-0.2522,0.0769,0.3291,0.185236,31.441,-424.248882,-424.241377,-424.240433,-424.280142,9
72485,CC12CCC(CCC1)O2,1.3115,83.6,-0.237,0.0762,0.3132,0.209144,33.056,-388.331485,-388.323609,-388.322665,-388.363118,9
72486,CC12CCC(CCO1)O2,1.8698,76.52,-0.2468,0.078,0.3248,0.185122,31.534,-424.258519,-424.250922,-424.249978,-424.289948,9
72487,CC12CCC(COC1)O2,0.6861,76.95,-0.2302,0.084,0.3143,0.185062,31.508,-424.24853,-424.240819,-424.239875,-424.280172,9
72488,CC12CCC(O1)OCC2,2.0932,76.37,-0.2493,0.0772,0.3265,0.185319,31.417,-424.256565,-424.248992,-424.248048,-424.287983,9
72489,CC12CCCC(CO1)O2,1.2712,76.8,-0.2453,0.0832,0.3285,0.184888,31.621,-424.260676,-424.252979,-424.252035,-424.292232,9
72490,CC12COC(C1)CCC2,1.5376,83.69,-0.2377,0.0763,0.314,0.20909,32.98,-388.3243,-388.316395,-388.315451,-388.355952,9
72491,CC12COC(C1)CCO2,0.8362,76.98,-0.2395,0.0817,0.3212,0.184936,31.609,-424.245518,-424.237867,-424.236923,-424.276979,9
72492,CC12COC(C1)COC2,2.157,77.02,-0.2385,0.0778,0.3163,0.185103,31.338,-424.24012,-424.232459,-424.231515,-424.271638,9
72493,CC12COC(C1)OCC2,2.3613,76.53,-0.2491,0.0759,0.325,0.185428,31.285,-424.25098,-424.243417,-424.242473,-424.282364,9
72494,CC12COC(CCC1)O2,1.5679,76.62,-0.2455,0.0808,0.3263,0.185071,31.502,-424.25817,-424.250494,-424.24955,-424.289716,9
72495,CC12COC(COC1)O2,1.3868,69.93,-0.2408,0.0846,0.3254,0.161019,29.897,-460.171794,-460.164341,-460.163397,-460.203228,9
72496,CC12COCC(CO1)O2,0.9879,70.15,-0.2403,0.0885,0.3288,0.160844,30.015,-460.174485,-460.166995,-460.16605,-460.205971,9
72497,OC12CCC(C1)CCC2,1.3965,83.28,-0.253,0.0726,0.3256,0.209547,33.328,-388.328675,-388.320839,-388.319895,-388.360194,9
72498,OC12CCC(C1)COC2,0.6209,76.6,-0.243,0.0706,0.3136,0.18561,31.69,-424.246107,-424.238502,-424.237557,-424.277536,9
72499,OC12CCC(C1)OCC2,1.7377,76.48,-0.2436,0.0727,0.3164,0.185522,31.844,-424.247819,-424.240265,-424.239321,-424.279124,9
72500,OC12COC(C1)CCC2,1.6782,76.42,-0.2422,0.0683,0.3105,0.185412,31.899,-424.249857,-424.242184,-424.24124,-424.28133,9
72501,OC12COC(C1)COC2,1.1074,69.78,-0.2428,0.057,0.2999,0.161457,30.199,-460.163908,-460.156528,-460.155584,-460.195174,9
72502,OC12COC(C1)OCC2,2.2081,69.38,-0.2535,0.0633,0.3168,0.161755,30.18,-460.175809,-460.168491,-460.167546,-460.206999,9
72503,CC12CCC(C=C1)C2=O,2.6544,79.19,-0.2344,0.0004,0.2348,0.160587,30.993,-385.924264,-385.916472,-385.915528,-385.956113,9
72504,CC12COC(C=C1)C2=O,2.5708,72.38,-0.229,-0.0145,0.2145,0.136328,29.537,-421.837559,-421.830001,-421.829057,-421.869247,9
72505,CC12OCC(C=C1)C2=O,2.3684,72.76,-0.228,-0.012,0.216,0.13619,29.599,-421.841499,-421.833949,-421.833004,-421.873161,9
72506,OC12CCC(C=C1)C2=O,2.372,71.71,-0.2472,-0.0114,0.2358,0.137089,29.636,-421.849191,-421.841801,-421.840857,-421.880577,9
72507,OC12CNC(C=C1)C2=O,1.268,68.54,-0.2231,-0.0147,0.2083,0.125701,28.994,-437.882097,-437.874824,-437.873879,-437.913383,9
72508,OC12COC(C=C1)C2=O,1.7121,65.11,-0.2404,-0.0251,0.2153,0.112855,28.161,-457.760985,-457.75385,-457.752906,-457.792162,9
72509,CC12CCC(C=C1)C=C2,0.3212,85.8,-0.2264,0.0119,0.2383,0.185241,31.835,-349.975959,-349.968548,-349.967604,-350.006934,9
72510,CC12COC(C=C1)C=C2,1.3843,78.66,-0.2274,-0.006,0.2214,0.160704,30.589,-385.890369,-385.883128,-385.882184,-385.921243,9
72511,CC12OCC(C=C1)C=C2,1.1708,79.06,-0.2262,-0.0034,0.2227,0.160598,30.633,-385.894397,-385.887178,-385.886234,-385.925222,9
72512,OC12CCC(C=C1)C=C2,1.2076,78.23,-0.232,0.005,0.2371,0.161523,30.724,-385.901355,-385.894219,-385.893275,-385.93209,9
72513,OC12COC(C=C1)C=C2,2.2454,71.27,-0.2326,-0.0123,0.2204,0.136878,29.538,-421.814082,-421.807077,-421.806132,-421.844762,9
72514,CC12CCC(CC1)C2=O,2.7451,80.64,-0.2267,-0.0056,0.2212,0.184784,32.241,-387.137191,-387.129024,-387.12808,-387.169592,9
72515,CC12CCC(CO1)C2=O,2.3667,74.21,-0.2258,-0.0199,0.206,0.160309,30.945,-423.055548,-423.047589,-423.046645,-423.087765,9
72516,CC12CCC(OC1)C2=O,2.5094,73.94,-0.227,-0.0213,0.2058,0.160431,30.877,-423.052103,-423.044138,-423.043194,-423.084329,9
72517,CC12CNC(CO1)C2=O,1.5313,70.99,-0.2153,-0.0224,0.1929,0.148983,30.347,-439.090195,-439.082346,-439.081402,-439.122295,9
72518,CC12COC(CN1)C2=O,2.6359,70.82,-0.228,-0.0261,0.2018,0.148776,30.409,-439.08773,-439.079864,-439.078919,-439.11982,9
72519,CC12COC(CO1)C2=O,1.3528,67.49,-0.2307,-0.0327,0.198,0.135989,29.566,-458.967761,-458.960018,-458.959074,-458.999799,9
72520,CC12COC(OC1)C2=O,2.7278,66.81,-0.2351,-0.0298,0.2053,0.136646,29.183,-458.974732,-458.967069,-458.966125,-459.006735,9
72521,CC12OCC(CO1)C2=O,2.2238,67.39,-0.2339,-0.0274,0.2065,0.136263,29.359,-458.980995,-458.97332,-458.972376,-459.013018,9
72522,OC12CCC(CC1)C2=O,2.5865,73.28,-0.2419,-0.0182,0.2238,0.161478,30.796,-423.063175,-423.055475,-423.054531,-423.095011,9
72523,OC12CCC(NC1)C2=O,1.5264,70.2,-0.2218,-0.0233,0.1986,0.150011,30.259,-439.097924,-439.09029,-439.089346,-439.129736,9
72524,OC12CCC(OC1)C2=O,1.7625,66.71,-0.2401,-0.0341,0.206,0.136995,29.517,-458.975854,-458.968304,-458.96736,-459.007611,9
72525,OC12COC(OC1)C2=O,0.9699,59.75,-0.2483,-0.0427,0.2056,0.113222,27.809,-494.896439,-494.889212,-494.888267,-494.927921,9
72526,CC12CCC(CC1)C=C2,0.1729,88.44,-0.2363,0.028,0.2644,0.20945,33.065,-351.189924,-351.182089,-351.181144,-351.221458,9
72527,CC12CCC(CO1)C=C2,1.3796,81.83,-0.2324,0.0169,0.2493,0.184983,31.76,-387.111954,-387.104319,-387.103375,-387.143345,9
72528,CC12CCC(OC1)C=C2,1.5145,81.52,-0.2334,0.0151,0.2485,0.185156,31.676,-387.108646,-387.101026,-387.100081,-387.140023,9
72529,CC12COC(CO1)C=C2,1.1692,74.93,-0.2425,0.0024,0.2449,0.160718,30.351,-423.027873,-423.020474,-423.01953,-423.059068,9
72530,CC12COC(OC1)C=C2,2.2834,74.26,-0.2383,0.0059,0.2442,0.161064,30.144,-423.032274,-423.024905,-423.023961,-423.06349,9
72531,CC12OCC(CO1)C=C2,1.9252,74.87,-0.2361,0.0088,0.2449,0.160785,30.255,-423.03818,-423.030829,-423.029885,-423.069351,9
72532,OC12CCC(CC1)C=C2,1.412,80.96,-0.2412,0.0221,0.2633,0.1858,31.947,-387.116528,-387.108955,-387.108011,-387.147842,9
72533,OC12CCC(OC1)C=C2,1.1532,74.2,-0.2398,0.0077,0.2475,0.161432,30.557,-423.033682,-423.026346,-423.025402,-423.064801,9
72534,OC12COC(OC1)C=C2,2.3949,67.1,-0.2436,-0.0015,0.242,0.137323,29.047,-458.955281,-458.948179,-458.947235,-458.986255,9
72535,CC12CCC(CC1)CC2,0.1092,90.29,-0.2749,0.0668,0.3417,0.233271,34.444,-352.399813,-352.391446,-352.390502,-352.432686,9
72536,CC12CCC(CC1)CO2,1.4152,83.75,-0.2313,0.07,0.3013,0.208788,33.199,-388.324047,-388.315822,-388.314878,-388.357002,9
72537,CC12CCC(CC1)OC2,1.499,83.48,-0.2323,0.0687,0.301,0.209076,33.071,-388.321263,-388.313125,-388.312181,-388.35366,9
72538,CC12CCC(CO1)CO2,1.9962,76.92,-0.2443,0.0742,0.3185,0.184725,31.646,-424.252894,-424.244953,-424.244009,-424.285461,9
72539,CC12CCC(CO1)OC2,1.1054,76.97,-0.2387,0.0758,0.3145,0.184738,31.749,-424.243558,-424.235635,-424.234691,-424.275678,9
72540,CC12CCC(OC1)OC2,2.2747,76.38,-0.2461,0.069,0.315,0.18505,31.496,-424.248021,-424.240084,-424.23914,-424.280625,9
72541,CC12OCC(NC1)CO2,1.5459,73.47,-0.2191,0.0692,0.2883,0.173632,30.942,-440.289848,-440.28214,-440.281196,-440.321693,9
72542,CC12COC(CN1)OC2,1.9589,73.16,-0.2206,0.0653,0.2859,0.173762,30.901,-440.286452,-440.278714,-440.27777,-440.318463,9
72543,CC12COC(CO1)CO2,0.7094,70.17,-0.2518,0.0842,0.336,0.160581,30.202,-460.170508,-460.162843,-460.161899,-460.202476,9
72544,CC12COC(CO1)OC2,1.2462,69.91,-0.2525,0.0787,0.3312,0.160807,30.112,-460.168288,-460.160633,-460.159689,-460.200239,9
72545,OC12CCC(CC1)CC2,1.4438,82.94,-0.2503,0.0647,0.315,0.209654,33.34,-388.327906,-388.319803,-388.318859,-388.360415,9
72546,OC12CCC(CC1)OC2,1.3609,76.23,-0.2379,0.0671,0.305,0.1856,31.867,-424.247677,-424.239866,-424.238922,-424.279657,9
72547,OC12CCC(OC1)OC2,0.986,69.27,-0.2521,0.0602,0.3123,0.161529,30.267,-460.172636,-460.165049,-460.164105,-460.204755,9
72548,CC12CC(CN1)OC2=N,3.6858,75.6,-0.2332,0.0316,0.2648,0.162089,30.561,-419.225735,-419.218223,-419.217279,-419.257227,9
72549,CC12CC(CN1)OC2=O,5.0088,70.44,-0.2365,0.015,0.2515,0.1499,29.65,-439.127433,-439.120031,-439.119086,-439.158897,9
72550,CC12CC(CO1)CC2=O,3.4214,74.65,-0.2258,-0.016,0.2098,0.160221,30.783,-423.064305,-423.056585,-423.055641,-423.096142,9
72551,CC12CC(CO1)NC2=O,4.0431,71.32,-0.2296,0.0213,0.2509,0.149521,30.038,-439.129841,-439.122352,-439.121408,-439.16134,9
72552,CC12CC(CO1)OC2=N,3.1919,72.44,-0.2511,0.0219,0.273,0.149305,29.684,-439.108325,-439.100938,-439.099993,-439.139762,9
72553,CC12CC(CO1)OC2=O,4.2134,67.28,-0.2493,0.0047,0.2541,0.137136,28.758,-459.009321,-459.002047,-459.001102,-459.040732,9
72554,CC12CCC(C1)NC2=O,3.6653,77.71,-0.2317,0.0341,0.2657,0.173936,31.394,-403.212485,-403.204773,-403.203828,-403.244148,9
72555,CC12CCC(C1)OC2=N,2.973,78.84,-0.2515,0.0361,0.2876,0.173738,31.057,-403.191178,-403.183569,-403.182625,-403.222765,9
72556,CC12CCC(C1)OC2=O,4.2728,73.68,-0.2569,0.019,0.2758,0.161608,30.097,-423.093163,-423.085676,-423.084731,-423.124714,9
72557,CC12CCC(CC1=O)C2,2.8713,80.99,-0.2298,-0.007,0.2228,0.184564,32.146,-387.145034,-387.137094,-387.13615,-387.177051,9
72558,CC12CCC(CC1=O)O2,2.3908,73.86,-0.2305,-0.0165,0.2141,0.160312,30.841,-423.070309,-423.06253,-423.061585,-423.10232,9
72559,CC12CCC(OC1=N)O2,2.3747,71.34,-0.2616,0.0258,0.2874,0.149554,29.635,-439.120606,-439.113183,-439.112239,-439.152158,9
72560,CC12CCC(OC1=O)O2,3.5763,66.33,-0.2599,0.0078,0.2677,0.137316,28.721,-459.021124,-459.01381,-459.012866,-459.052655,9
72561,CC12CCN(CC1=O)C2,2.1563,77.18,-0.2157,-0.0133,0.2024,0.173191,31.162,-403.173526,-403.165774,-403.164829,-403.205382,9
72562,CC12COC(C1)OC2=N,2.2964,71.38,-0.2616,0.0256,0.2872,0.149799,29.435,-439.114938,-439.107592,-439.106648,-439.146385,9
72563,CC12COC(C1)OC2=O,3.8731,66.31,-0.2675,0.0074,0.2748,0.137621,28.503,-459.015765,-459.008535,-459.007591,-459.047182,9
72564,CC12COC(CC1=O)C2,2.217,73.98,-0.2394,-0.0162,0.2233,0.160306,30.746,-423.063592,-423.055846,-423.054902,-423.095502,9
72565,CC12COC(CC1=O)O2,0.9571,66.76,-0.2429,-0.0266,0.2163,0.136203,29.263,-458.992438,-458.984906,-458.983962,-459.024281,9
72566,CC12OCC(CC1=O)O2,2.8046,67.39,-0.2343,-0.0215,0.2128,0.136211,29.296,-458.994553,-458.987031,-458.986087,-459.02635,9
72567,NC12COC(C1)OC2=O,2.884,62.67,-0.2519,0.0045,0.2564,0.126702,28.117,-475.059176,-475.051984,-475.051039,-475.090655,9
72568,OC12CCC(C1)NC2=O,3.7762,70.46,-0.2471,0.0248,0.2719,0.150696,29.878,-439.13992,-439.13269,-439.131746,-439.171081,9
72569,OC12CCC(C1)OC2=N,2.6015,71.61,-0.2598,0.0253,0.2851,0.15043,29.591,-439.118675,-439.111524,-439.11058,-439.149795,9
72570,OC12CCC(C1)OC2=O,3.4212,66.49,-0.2715,0.0073,0.2788,0.138236,28.653,-459.018999,-459.011951,-459.011006,-459.050099,9
72571,OC12CCC(CC1=O)C2,2.7741,73.76,-0.2474,-0.021,0.2264,0.161326,30.576,-423.072564,-423.065125,-423.064181,-423.104048,9
72572,OC12CCN(CC1=O)C2,1.6491,70.08,-0.2256,-0.0273,0.1983,0.149887,29.625,-439.099388,-439.092128,-439.091184,-439.130714,9
72573,OC12COC(C1)OC2=N,1.4059,64.31,-0.2701,0.0148,0.285,0.126464,27.964,-475.040797,-475.03393,-475.032986,-475.071736,9
72574,OC12COC(C1)OC2=O,2.497,59.3,-0.2805,-0.0042,0.2763,0.114227,27.052,-494.93991,-494.933139,-494.932195,-494.970831,9
72575,OC12COC(CC1=O)C2,1.8018,66.88,-0.2567,-0.0306,0.2261,0.13711,29.114,-458.989599,-458.982402,-458.981458,-459.020894,9
72576,CC12CC(=O)C1(C)CO2,2.2428,75.44,-0.2415,-0.025,0.2165,0.156601,33.861,-423.024464,-423.015392,-423.014448,-423.058059,9
72577,CC12CC(=O)C1(O)CO2,1.1353,68.92,-0.2501,-0.0368,0.2133,0.133293,32.434,-458.949237,-458.940554,-458.93961,-458.982431,9
72578,CC12CCC1(C)C(=N)O2,2.8494,80.11,-0.2538,0.0328,0.2866,0.169984,34.251,-403.154148,-403.14521,-403.144266,-403.187286,9
72579,CC12CCC1(C)C(=O)C2,2.8998,82.46,-0.2317,-0.0146,0.2171,0.180709,35.353,-387.099973,-387.090687,-387.089743,-387.133838,9
72580,CC12CCC1(C)C(=O)N2,3.7353,79.26,-0.2354,0.0338,0.2692,0.170221,34.505,-403.174161,-403.165158,-403.164213,-403.207304,9
72581,CC12CCC1(C)C(=O)O2,4.281,74.89,-0.2616,0.0154,0.277,0.158015,33.208,-423.058486,-423.049692,-423.048748,-423.091558,9
72582,CC12CCC1(N)C(=N)O2,1.8706,76.78,-0.2388,0.0268,0.2656,0.158986,33.957,-419.199689,-419.190661,-419.189717,-419.233312,9
72583,CC12CCC1(N)C(=O)O2,3.4496,71.52,-0.2394,0.0094,0.2488,0.147119,32.887,-439.103295,-439.094535,-439.09359,-439.136434,9
72584,CC12CCC1(O)C(=N)N2,2.9721,77.67,-0.2326,0.0275,0.2601,0.158624,34.368,-419.194389,-419.185433,-419.184489,-419.227503,9
72585,CC12CCC1(O)C(=N)O2,1.9465,73.4,-0.2607,0.0178,0.2786,0.146332,33.069,-439.079603,-439.070872,-439.069927,-439.112654,9
72586,CC12CCC1(O)C(=O)C2,2.3812,75.96,-0.2412,-0.0228,0.2184,0.157475,33.911,-423.026512,-423.017582,-423.016638,-423.059957,9
72587,CC12CCC1(O)C(=O)N2,3.2484,72.36,-0.239,0.0167,0.2556,0.146503,33.401,-439.098879,-439.089998,-439.089053,-439.132118,9
72588,CC12CCC1(O)C(=O)O2,3.2077,68.15,-0.2626,-0.0017,0.2608,0.134312,32.056,-458.98207,-458.97346,-458.972516,-459.01511,9
72589,CC12CCC1(O)CC2=O,3.2076,75.48,-0.2341,-0.017,0.2172,0.156936,34.319,-423.02542,-423.016312,-423.015368,-423.059154,9
72590,CC12CNC1(C)C(=N)O2,2.2147,77.11,-0.2325,0.0227,0.2552,0.158727,33.498,-419.19448,-419.185696,-419.184752,-419.227432,9
72591,CC12CNC1(C)C(=O)O2,3.3478,71.94,-0.238,0.0053,0.2432,0.146719,32.483,-439.098113,-439.089475,-439.088531,-439.130992,9
72592,CC12COC1(C)C(=N)N2,3.9145,77.8,-0.2304,0.0232,0.2536,0.158118,33.966,-419.187512,-419.178611,-419.177667,-419.220507,9
72593,CC12COC1(C)C(=N)O2,3.3674,73.43,-0.2547,0.0115,0.2663,0.145863,32.686,-439.072108,-439.063414,-439.062469,-439.105056,9
72594,CC12COC1(C)C(=O)C2,3.677,75.65,-0.23,-0.0291,0.2009,0.156666,33.816,-423.020402,-423.011353,-423.010409,-423.053929,9
72595,CC12COC1(C)C(=O)N2,4.4504,72.51,-0.2334,0.0153,0.2486,0.146156,32.944,-439.092735,-439.083979,-439.083034,-439.125678,9
72596,CC12COC1(C)C(=O)O2,4.4351,68.18,-0.2551,-0.0054,0.2497,0.133883,31.667,-458.975232,-458.966681,-458.965736,-459.008112,9
72597,CC12NCC1(O)CC2=O,3.0281,72.88,-0.2198,-0.0238,0.196,0.145592,33.623,-439.065382,-439.056424,-439.05548,-439.098741,9
72598,CC12OCC1(O)CC2=O,3.7629,68.76,-0.2341,-0.0326,0.2014,0.132825,32.795,-458.943661,-458.934774,-458.933829,-458.977098,9
72599,OC12CCC1(O)C(=O)C2,2.4003,68.89,-0.2366,-0.025,0.2115,0.133843,32.734,-458.951968,-458.94331,-458.942366,-458.985195,9
72600,CC12CCC1(C)C1CC21,0.1234,88.63,-0.2453,0.0911,0.3364,0.205811,35.428,-351.129615,-351.120878,-351.119934,-351.162082,9
72601,CC12CCC1(C)C1NC21,1.4314,85.34,-0.2251,0.0914,0.3165,0.19439,34.668,-367.169103,-367.160484,-367.15954,-367.201514,9
72602,CC12CCC1(C)C1OC21,1.7685,81.18,-0.2484,0.0905,0.3389,0.181497,33.989,-387.053007,-387.044434,-387.04349,-387.085467,9
72603,CC12CCC1(C)N1CC21,1.5377,85.07,-0.2248,0.0869,0.3117,0.194173,34.588,-367.169353,-367.160759,-367.159815,-367.201718,9
72604,CC12CCC1(O)C1CC21,1.4034,81.46,-0.2344,0.0767,0.3112,0.182439,34.112,-387.059733,-387.051282,-387.050338,-387.092036,9
72605,CC12CCC1(O)C1CN21,1.6963,78.16,-0.2329,0.0677,0.3005,0.170258,33.595,-403.096447,-403.087916,-403.086972,-403.128946,9
72606,CC12CCC1(O)C1NC21,2.2132,77.97,-0.2299,0.0832,0.3131,0.171295,33.044,-403.10032,-403.092115,-403.09117,-403.132456,9
72607,CC12CCC1(O)C1OC21,1.4757,73.92,-0.2394,0.0786,0.318,0.158306,32.456,-422.982358,-422.974168,-422.973224,-423.014563,9
72608,CC12COC1(C)C1CC21,1.6186,81.41,-0.2361,0.0817,0.3179,0.18189,33.819,-387.055151,-387.046664,-387.04572,-387.087463,9
72609,CC12COC1(C)C1CN21,1.985,77.89,-0.2327,0.074,0.3067,0.170123,33.038,-403.093725,-403.08535,-403.084406,-403.125978,9
72610,CC12COC1(C)C1NC21,1.6148,78.05,-0.2333,0.0757,0.309,0.170424,33.077,-403.093707,-403.085335,-403.084391,-403.125951,9
72611,CC12COC1(C)C1OC21,1.2305,73.97,-0.2452,0.0777,0.3229,0.157565,32.386,-422.976324,-422.967996,-422.967052,-423.008621,9
72612,CC12OCC1(O)C1CC21,0.5315,74.49,-0.2384,0.0642,0.3026,0.158392,32.519,-422.982455,-422.974269,-422.973324,-423.014542,9
72613,CC12OCC1(O)C1NC21,2.3903,70.79,-0.2373,0.0684,0.3057,0.1473,31.494,-439.022624,-439.014677,-439.013733,-439.054546,9
72614,CC12OCC1(O)C1OC21,0.8108,66.85,-0.245,0.0658,0.3109,0.134394,30.846,-458.903546,-458.895651,-458.894707,-458.935475,9
72615,OC12CCC1(O)C1CC21,2.2373,74.6,-0.2231,0.0591,0.2822,0.15865,33.032,-422.984411,-422.976105,-422.975161,-423.016709,9
72616,OC12CCC1(O)C1NC21,2.9613,70.72,-0.2182,0.0733,0.2916,0.148039,31.602,-439.028206,-439.02039,-439.019446,-439.060036,9
72617,OC12CCC1(O)C1OC21,1.5205,66.79,-0.2273,0.0663,0.2936,0.134958,31.071,-458.908517,-458.900698,-458.899753,-458.940427,9
72618,CC12CCC1(C)C2C#C,0.8674,90.59,-0.235,0.0502,0.2852,0.180321,36.958,-349.908787,-349.899195,-349.898251,-349.942355,9
72619,CC12CCC1(C)C2C#N,4.2436,84.77,-0.266,0.0321,0.2981,0.170215,34.743,-366.017609,-366.008415,-366.007471,-366.050993,9
72620,CC12CCC1(O)C2C#C,0.9329,83.5,-0.2261,0.0377,0.2638,0.156766,35.538,-385.833948,-385.824729,-385.823785,-385.867206,9
72621,CC12CCC1(O)C2C#N,4.0058,77.81,-0.2646,0.0254,0.29,0.146332,33.675,-401.940442,-401.931393,-401.930449,-401.973853,9
72622,CC12COC1(C)C2C#C,1.5065,83.34,-0.2237,0.0424,0.2661,0.156179,35.481,-385.826488,-385.817121,-385.816176,-385.859974,9
72623,CC12COC1(C)C2C#N,3.4533,77.69,-0.2493,0.0234,0.2728,0.145998,33.3,-401.934339,-401.925351,-401.924407,-401.96767,9
72624,CC12NCC1(N)C2C#N,4.5083,78.59,-0.2277,0.0309,0.2586,0.147814,33.755,-398.099952,-398.091011,-398.090067,-398.133129,9
72625,CC12NCC1(O)C2C#N,2.9762,74.96,-0.2397,0.0145,0.2542,0.134916,32.91,-417.978342,-417.969509,-417.968565,-418.011512,9
72626,CC12OCC1(N)C2C#N,4.4364,74.47,-0.2393,0.0265,0.2658,0.135028,32.994,-417.977246,-417.968422,-417.967478,-418.010365,9
72627,CC12OCC1(O)C2C#C,1.422,76.33,-0.225,0.0295,0.2545,0.132564,34.134,-421.748929,-421.739908,-421.738963,-421.782131,9
72628,CC12OCC1(O)C2C#N,2.1222,70.76,-0.247,0.0101,0.2571,0.122096,32.183,-437.854955,-437.846178,-437.845234,-437.888192,9
72629,NC12CCC1(N)C2C#N,4.2353,78.01,-0.2306,0.0325,0.2631,0.148329,34.04,-398.106059,-398.097093,-398.096149,-398.139253,9
72630,NC12CCC1(O)C2C#N,3.3169,74.42,-0.2387,0.0232,0.2619,0.135256,33.43,-417.984254,-417.975253,-417.974309,-418.01768,9
72631,OC12CCC1(O)C2C#C,1.4899,76.32,-0.216,0.026,0.2421,0.133111,34.29,-421.756186,-421.74729,-421.746346,-421.789149,9
72632,OC12CCC1(O)C2C#N,3.8923,70.86,-0.2504,0.0179,0.2683,0.122738,32.344,-437.861665,-437.853039,-437.852095,-437.894596,9
72633,CC12CCC1(C)C2C=O,3.5705,85.46,-0.2408,-0.0159,0.2248,0.180734,35.603,-387.085362,-387.075874,-387.07493,-387.119304,9
72634,CC12CCC1(C)N2C=O,3.9028,82.1,-0.2304,0.0127,0.2431,0.169012,34.835,-403.141396,-403.13201,-403.131066,-403.17515,9
72635,CC12CCC1(O)C2C=O,3.0489,78.35,-0.2408,-0.0176,0.2232,0.157108,34.381,-423.009886,-423.000716,-422.999772,-423.043519,9
72636,CC12COC1(C)C2C=O,3.4926,78.74,-0.2385,-0.022,0.2166,0.156446,34.186,-423.002762,-422.99349,-422.992545,-423.036588,9
72637,CC12[NH2+]CC1(O)[C-]2C=O,2.1351,78.63,-0.2407,-0.0637,0.177,0.143695,36.818,-439.0404,-439.029566,-439.028622,-439.077088,9
72638,OC12CCC1(O)C2C=O,2.8987,71.29,-0.242,-0.0194,0.2226,0.133438,33.18,-458.931441,-458.922579,-458.921635,-458.964786,9
72639,CC12CC=CC1(C)CO2,1.5855,82.68,-0.2381,0.0218,0.2598,0.182249,33.944,-387.09822,-387.089677,-387.088732,-387.130643,9
72640,CC12CC=CC1(O)CO2,2.3106,75.66,-0.2436,0.0055,0.2491,0.158798,32.658,-423.026046,-423.017812,-423.016867,-423.058206,9
72641,CC12CCC1(C)C=CC2,0.1155,89.79,-0.2339,0.0284,0.2623,0.206263,35.479,-351.171054,-351.162332,-351.161388,-351.20351,9
72642,CC12CCC1(C)N=CO2,1.6844,77.76,-0.2398,0.024,0.2638,0.170851,33.03,-403.171177,-403.16272,-403.161776,-403.203908,9
72643,CC12CCC1(O)C=CC2,1.4792,82.65,-0.2404,0.0133,0.2538,0.182746,34.249,-387.101101,-387.092639,-387.091695,-387.133358,9
72644,CC12CCC1(O)CC=C2,1.2639,82.84,-0.2357,0.0257,0.2614,0.182318,34.544,-387.097924,-387.089258,-387.088314,-387.130613,9
72645,CC12COC1(C)C=CC2,1.8265,82.44,-0.2356,0.0158,0.2515,0.182352,33.881,-387.096996,-387.088475,-387.087531,-387.12941,9
72646,CC12OCC1(O)CC=C2,2.4261,75.61,-0.2383,0.0124,0.2507,0.158315,32.962,-423.022204,-423.013735,-423.012791,-423.054782,9
72647,OC12CCC1(O)C=CC2,2.7303,75.1,-0.2424,0.0187,0.2611,0.158849,33.226,-423.026085,-423.017758,-423.016814,-423.058363,9
72648,CC12CCC1(C)CCC2,0.0748,91.16,-0.2666,0.0787,0.3453,0.230171,36.919,-352.378254,-352.369254,-352.36831,-352.411051,9
72649,CC12CCC1(C)COC2,1.5109,84.09,-0.2465,0.0778,0.3243,0.206296,35.275,-388.298451,-388.289547,-388.288603,-388.331679,9
72650,CC12CCC1(C)OCC2,1.2977,84.18,-0.2379,0.0791,0.3171,0.206035,35.53,-388.30436,-388.295498,-388.294554,-388.337217,9
72651,CC12CCC1(C)OCO2,1.2983,77.08,-0.2485,0.0811,0.3296,0.181894,34.06,-424.234062,-424.225395,-424.224451,-424.266894,9
72652,CC12CCC1(O)CCC2,1.2594,84.13,-0.2485,0.0778,0.3263,0.206349,35.969,-388.306499,-388.29759,-388.296645,-388.339316,9
72653,CC12CCC1(O)CCO2,2.301,77.13,-0.2392,0.0727,0.312,0.182236,34.531,-424.230849,-424.222123,-424.221178,-424.263658,9
72654,CC12CCC1(O)COC2,1.3431,77.1,-0.2455,0.0676,0.3131,0.182446,34.365,-424.224947,-424.216135,-424.215191,-424.257933,9
72655,CC12CCCC1(O)CO2,2.2568,77.16,-0.242,0.0672,0.3092,0.182321,34.483,-424.234236,-424.225476,-424.224532,-424.266953,9
72656,CC12COC1(C)CCC2,1.6622,84.09,-0.2391,0.0786,0.3178,0.206198,35.429,-388.307764,-388.298926,-388.297982,-388.340435,9
72657,CC12CCOC1(C)CO2,1.0257,77.18,-0.2431,0.0824,0.3256,0.18214,33.985,-424.232147,-424.223508,-424.222563,-424.264746,9
72658,CC12COC1(C)COC2,2.3452,77.09,-0.2415,0.0743,0.3158,0.182266,33.781,-424.225387,-424.216699,-424.215755,-424.258101,9
72659,CC12COCC1(O)CO2,2.1496,70.22,-0.2465,0.0533,0.2998,0.158388,32.806,-460.149312,-460.140728,-460.139783,-460.182055,9
72660,OC12CCC1(O)CCC2,2.0412,77.16,-0.2408,0.0707,0.3115,0.182087,35.144,-424.228955,-424.22001,-424.219066,-424.262347,9
72661,OC12CCC1(O)COC2,1.1034,69.86,-0.2487,0.0528,0.3015,0.159025,32.759,-460.153506,-460.145068,-460.144124,-460.186915,9
72662,CC12CCC1(CC2)C#C,0.7532,88.9,-0.2391,0.041,0.2802,0.181355,35.472,-349.908461,-349.89933,-349.898386,-349.942543,9
72663,CC12CCC1(CC2)C#N,4.2215,83.15,-0.2759,0.0206,0.2965,0.171346,33.233,-366.01718,-366.008467,-366.007523,-366.050843,9
72664,CC12CCC1(CO2)C#C,1.1981,81.75,-0.244,0.0302,0.2742,0.157389,33.893,-385.834048,-385.82522,-385.824275,-385.867336,9
72665,CC12CCC1(CO2)C#N,3.0837,76.24,-0.2634,0.0083,0.2717,0.147285,31.704,-401.940991,-401.932557,-401.931613,-401.974062,9
72666,CC12CCC1(NC2)C#N,3.4869,80.04,-0.2411,0.0097,0.2508,0.159881,32.67,-382.055032,-382.046497,-382.045553,-382.087963,9
72667,CC12CCC1(OC2)C#C,2.0137,81.79,-0.2432,0.0194,0.2626,0.157354,33.811,-385.82927,-385.820444,-385.8195,-385.862587,9
72668,CC12CCC1(OC2)C#N,4.6298,76.14,-0.2689,-0.002,0.2669,0.147165,31.716,-401.934931,-401.926488,-401.925544,-401.967987,9
72669,CC12CNC1(CN2)C#C,1.2866,82.15,-0.2218,0.0247,0.2465,0.158718,34.114,-381.988402,-381.979581,-381.978637,-382.021555,9
72670,CC12CNC1(CN2)C#N,3.6488,76.59,-0.2395,0.0031,0.2426,0.148478,32.026,-398.094374,-398.085927,-398.084983,-398.127309,9
72671,CC12CNC1(CO2)C#C,2.1749,78.49,-0.2278,0.0186,0.2464,0.14605,33.212,-401.871196,-401.862518,-401.861574,-401.904208,9
72672,CC12CNC1(CO2)C#N,2.4144,73.06,-0.2498,-0.0037,0.2461,0.135757,31.149,-417.976271,-417.967962,-417.967018,-418.009068,9
72673,CC12COC1(CN2)C#C,1.1923,78.49,-0.2265,0.0135,0.24,0.146003,33.117,-401.869754,-401.861081,-401.860137,-401.902842,9
72674,CC12COC1(CN2)C#N,4.5227,72.93,-0.2447,-0.0087,0.236,0.135732,31.069,-417.974346,-417.966039,-417.965095,-418.007216,9
72675,CC12COC1(CO2)C#C,1.5452,74.8,-0.2467,0.0074,0.2541,0.133389,32.198,-421.751998,-421.743472,-421.742528,-421.784944,9
72676,CC12COC1(CO2)C#N,3.1376,69.36,-0.2701,-0.0156,0.2545,0.123082,30.16,-437.855692,-437.847528,-437.846584,-437.888426,9
72677,NC12CCC1(NC2)C#N,4.3122,76.97,-0.2378,0.0123,0.2501,0.148891,32.379,-398.100226,-398.091796,-398.090852,-398.133047,9
72678,NC12CCC1(OC2)C#N,5.378,73.15,-0.2485,0.0006,0.2492,0.136097,31.491,-417.979925,-417.971564,-417.97062,-418.012884,9
72679,OC12CCC1(CC2)C#C,1.9733,82.01,-0.2415,0.0416,0.2831,0.15734,34.522,-385.833083,-385.823974,-385.82303,-385.868066,9
72680,OC12CCC1(CC2)C#N,4.0221,76.49,-0.2586,0.0167,0.2753,0.147944,31.901,-401.945083,-401.936791,-401.935847,-401.977974,9
72681,OC12CCC1(NC2)C#N,3.5644,73.48,-0.2403,0.0059,0.2462,0.1364,31.355,-417.981064,-417.972857,-417.971913,-418.013836,9
72682,OC12CCC1(OC2)C#C,2.5344,75.17,-0.2388,0.0146,0.2534,0.133826,32.568,-421.755152,-421.746658,-421.745713,-421.788176,9
72683,OC12CCC1(OC2)C#N,4.8697,69.66,-0.2666,-0.0067,0.2599,0.123643,30.413,-437.860465,-437.852377,-437.851433,-437.893236,9
72684,CC12CCC1(CC2)C=O,2.8151,83.12,-0.2414,-0.0257,0.2157,0.181471,34.132,-387.086319,-387.077277,-387.076333,-387.120784,9
72685,CC12CCC1(CO2)C=O,1.1703,76.12,-0.249,-0.0365,0.2126,0.157535,32.577,-423.011198,-423.002475,-423.00153,-423.044734,9
72686,CC12CCC1(OC2)C=O,2.7273,75.68,-0.2436,-0.0384,0.2052,0.15738,32.652,-423.008409,-422.999602,-422.998658,-423.042134,9
72687,CC12CNC1(CO2)C=O,1.5479,72.93,-0.2349,-0.0458,0.1892,0.146484,31.738,-439.049895,-439.041425,-439.040481,-439.082893,9
72688,CC12COC1(CN2)C=O,3.0237,72.44,-0.2308,-0.0428,0.188,0.146083,31.962,-439.047836,-439.039208,-439.038263,-439.081212,9
72689,CC12COC1(CO2)C=O,1.9898,68.87,-0.2548,-0.0494,0.2054,0.133477,31.036,-458.930398,-458.921928,-458.920983,-458.963613,9
72690,OC12CCC1(CC2)C=O,2.1741,76.65,-0.2372,-0.027,0.2102,0.158177,32.768,-423.015644,-423.007033,-423.006089,-423.049205,9
72691,OC12CCC1(NC2)C=O,1.7873,73.48,-0.2303,-0.0349,0.1954,0.146566,32.26,-439.052727,-439.044209,-439.043265,-439.086011,9
72692,OC12CCC1(OC2)C=O,2.5228,69.26,-0.2462,-0.0393,0.2069,0.134011,31.3,-458.935533,-458.927143,-458.926198,-458.968743,9
72693,CC12CC3CC1(CO2)C3,1.6918,81.64,-0.2441,0.0877,0.3318,0.184445,31.138,-387.030162,-387.022898,-387.021954,-387.061128,9
72694,CC12CC3CC1(CO2)O3,0.8907,74.23,-0.2453,0.0592,0.3044,0.159765,30.155,-422.939715,-422.932497,-422.931553,-422.970761,9
72695,CC12CCC11CC(C1)C2,0.0648,89.05,-0.2499,0.0899,0.3397,0.208644,32.574,-351.113443,-351.106036,-351.105092,-351.144396,9
72696,CC12CCC11CC(C1)O2,1.4496,81.85,-0.2347,0.0837,0.3184,0.184093,31.458,-387.032876,-387.025602,-387.024658,-387.063793,9
72697,CC12CCC11CC(C2)O1,1.4864,81.62,-0.2314,0.0874,0.3188,0.184162,31.475,-387.043845,-387.036503,-387.035558,-387.074835,9
72698,CC12COC11CC(C1)C2,1.835,81.32,-0.2407,0.0859,0.3266,0.184613,31.053,-387.028504,-387.021325,-387.020381,-387.059343,9
72699,CC12COC11CC(C1)O2,0.7302,74.3,-0.2417,0.0623,0.304,0.159974,29.969,-422.943508,-422.936453,-422.935509,-422.974314,9
72700,CC12COC11CN(C1)C2,1.3803,77.61,-0.2334,0.0795,0.3129,0.173082,30.231,-403.053066,-403.045975,-403.04503,-403.083891,9
72701,OC12CCC11CC(C1)C2,1.2566,82.15,-0.2505,0.0812,0.3317,0.184761,31.6,-387.044951,-387.037668,-387.036724,-387.075841,9
72702,OC12CCC11CC(C2)O1,1.5842,74.68,-0.2322,0.0759,0.3081,0.160288,30.489,-422.972418,-422.965218,-422.964274,-423.003331,9
72703,OC12COC11CC(C1)C2,2.7667,74.54,-0.2434,0.0754,0.3188,0.160632,30.105,-422.956471,-422.949375,-422.948431,-422.987324,9
72704,OC12COC11CN(C1)C2,1.0083,70.72,-0.24,0.0716,0.3116,0.149667,28.829,-438.984577,-438.977838,-438.976894,-439.015107,9
72705,CC12CCC11CC2C=C1,0.2599,87.51,-0.2135,0.0142,0.2277,0.183334,32.015,-349.845681,-349.838382,-349.837437,-349.876479,9
72706,CC12CCC11OC2C=C1,2.0502,79.69,-0.2265,-0.0061,0.2204,0.158534,31.112,-385.753662,-385.746418,-385.745474,-385.784472,9
72707,CC12COC11CC2C=C1,1.8482,79.61,-0.2261,0.0057,0.2318,0.159073,30.687,-385.752957,-385.745838,-385.744894,-385.783658,9
72708,CC12NCC11OC2C=C1,1.8117,76.74,-0.2296,-0.0046,0.2249,0.146889,30.519,-401.786884,-401.779672,-401.778728,-401.817729,9
72709,CC12OCC11CC2C=C1,1.6419,79.97,-0.2237,0.0089,0.2325,0.159045,30.694,-385.758828,-385.751642,-385.750698,-385.789627,9
72710,CC12OCC11NC2C=C1,1.1091,76.62,-0.2247,-0.0014,0.2233,0.147073,30.358,-401.784772,-401.777571,-401.776627,-401.815626,9
72711,CC12OCC11OC2C=C1,0.3189,72.74,-0.2402,-0.0155,0.2247,0.134022,29.946,-421.662245,-421.655021,-421.654077,-421.693194,9
72712,OC12CCC11CC2C=C1,1.3806,80.43,-0.2059,0.0117,0.2177,0.159637,30.911,-385.778266,-385.771162,-385.770218,-385.808904,9
72713,OC12CCC11NC2C=C1,2.6943,76.64,-0.2066,0.0032,0.2097,0.147844,30.464,-401.806362,-401.799239,-401.798295,-401.837096,9
72714,OC12CCC11OC2C=C1,1.6765,72.79,-0.2292,-0.0131,0.2161,0.13566,29.18,-421.690043,-421.683359,-421.682415,-421.720361,9
72715,OC12COC11CC2C=C1,0.9117,72.39,-0.221,0.0008,0.2218,0.13571,29.218,-421.684706,-421.67795,-421.677006,-421.715108,9
72716,CC12CCC11CC2CC1,0.0968,89.74,-0.2203,0.0871,0.3074,0.208127,32.947,-351.070631,-351.063102,-351.062158,-351.101716,9
72717,CC12CCC11CC2CO1,1.5913,82.89,-0.2176,0.0839,0.3015,0.18377,31.605,-387.000119,-386.99279,-386.991846,-387.03105,9
72718,CC12CCC11CC2OC1,1.6178,82.45,-0.2235,0.0722,0.2957,0.183915,31.538,-386.989093,-386.981744,-386.980799,-387.020129,9
72719,CC12CCC11CCC2O1,1.8703,82.29,-0.2304,0.0619,0.2923,0.183415,32.033,-386.984008,-386.976533,-386.975589,-387.015103,9
72720,CC12COC11CC2CC1,1.8966,81.92,-0.2303,0.0627,0.293,0.183957,31.585,-386.977538,-386.970213,-386.969269,-387.0085,9
72721,CC12COC11CC2OC1,1.2488,74.85,-0.2332,0.0447,0.2779,0.159676,30.198,-422.893927,-422.886788,-422.885844,-422.924809,9
72722,CC12COC11CN2CC1,0.749,78.54,-0.2187,0.0425,0.2612,0.171856,31.15,-402.997921,-402.990584,-402.98964,-403.028951,9
72723,CC12OCC11CC2CC1,1.6775,82.26,-0.2347,0.0594,0.2941,0.183787,31.689,-386.985405,-386.977971,-386.977027,-387.016506,9
72724,CC12OCC11CC2CO1,2.4482,75.6,-0.2259,0.0547,0.2806,0.159262,30.313,-422.908847,-422.901611,-422.900667,-422.939824,9
72725,CC12OCC11CC2OC1,2.3446,75.09,-0.2295,0.0451,0.2746,0.159509,30.282,-422.903194,-422.895967,-422.895023,-422.934182,9
72726,CC12OCC11CCC2N1,1.5181,78.95,-0.2366,0.0458,0.2824,0.171945,31.173,-403.017368,-403.009967,-403.009022,-403.048496,9
72727,CC12OCC11CCC2O1,0.3135,75.23,-0.245,0.0316,0.2767,0.158659,31.027,-422.892545,-422.885032,-422.884088,-422.923843,9
72728,OC12CCC11CC2CC1,1.3604,82.39,-0.213,0.0701,0.283,0.184445,31.831,-387.002219,-386.994939,-386.993994,-387.033061,9
72729,OC12CCC11CC2CO1,0.9453,75.6,-0.2079,0.0667,0.2747,0.159898,30.59,-422.928001,-422.920855,-422.919911,-422.958777,9
72730,OC12CCC11CC2OC1,2.4836,75.3,-0.2211,0.0572,0.2783,0.160142,30.415,-422.919203,-422.912128,-422.911184,-422.949945,9
72731,OC12CCC11CCC2O1,1.7493,74.89,-0.2262,0.0513,0.2776,0.16027,30.321,-422.917403,-422.910432,-422.909488,-422.948041,9
72732,OC12COC11CC2CC1,3.0634,74.8,-0.2334,0.0604,0.2938,0.159804,30.751,-422.905909,-422.898553,-422.897609,-422.937123,9
72733,OC12COC11CC2OC1,0.5895,67.7,-0.2377,0.0354,0.2731,0.136268,28.696,-458.824071,-458.817326,-458.816382,-458.854626,9
72734,CC12CC3CCC13CO2,1.7133,81.74,-0.2349,0.0769,0.3117,0.182786,32.358,-387.048953,-387.040863,-387.039919,-387.081217,9
72735,CC12CC3COC13CO2,1.556,74.59,-0.2369,0.0629,0.2998,0.159076,30.684,-422.969715,-422.961921,-422.960977,-423.001709,9
72736,CC12CC3OCC13CO2,1.0414,74.7,-0.2436,0.0655,0.3091,0.159026,30.641,-422.967915,-422.96013,-422.959186,-422.999899,9
72737,CC12CCC11CCC1C2,0.0723,88.93,-0.2438,0.0836,0.3274,0.20664,33.934,-351.124186,-351.115833,-351.114889,-351.156718,9
72738,CC12CCC11CCC1O2,1.5585,81.7,-0.2284,0.0719,0.3003,0.182672,32.529,-387.053173,-387.045082,-387.044138,-387.085371,9
72739,CC12CCC11COC1C2,1.8731,81.78,-0.2354,0.0721,0.3074,0.182985,32.18,-387.044992,-387.036982,-387.036038,-387.077132,9
72740,CC12CCC11OCC1C2,1.5187,81.7,-0.2239,0.0759,0.2998,0.183059,32.209,-387.048872,-387.040848,-387.039904,-387.081003,9
72741,CC12CCC11OCC1O2,0.8706,74.55,-0.2279,0.056,0.2839,0.158954,30.821,-422.973952,-422.966172,-422.965228,-423.005858,9
72742,CC12CN3CCC13CO2,2.3237,78.25,-0.2155,0.0744,0.2899,0.171211,31.421,-403.084305,-403.076383,-403.075438,-403.116428,9
72743,CC12COC11CCC1C2,1.6045,81.57,-0.2261,0.0737,0.2998,0.183014,32.236,-387.048515,-387.040488,-387.039544,-387.080667,9
72744,CC12COC11CCC1O2,1.163,74.41,-0.2283,0.059,0.2872,0.158943,30.846,-422.973475,-422.965718,-422.964774,-423.005337,9
72745,CC12COC11COC1C2,1.8254,74.48,-0.2397,0.0613,0.301,0.15914,30.567,-422.965629,-422.957878,-422.956934,-422.997595,9
72746,OC12CCC11CCC1C2,1.1872,81.93,-0.2379,0.0773,0.3153,0.182851,32.934,-387.050924,-387.042684,-387.041739,-387.083593,9
72747,OC12CCC11CCN1C2,1.8146,78.45,-0.2072,0.0648,0.2721,0.171558,31.792,-403.087769,-403.079836,-403.078892,-403.120065,9
72748,OC12CCC11COC1C2,2.4094,74.76,-0.2357,0.0723,0.3079,0.159128,31.212,-422.971006,-422.963097,-422.962153,-423.003182,9
72749,OC12CCC11OCC1C2,2.795,74.84,-0.2278,0.068,0.2957,0.159272,31.14,-422.972248,-422.964416,-422.963471,-423.004316,9
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72861,OC12CCC1C(C2)C#C,0.4496,81.84,-0.2437,0.0435,0.2872,0.158148,33.715,-385.830755,-385.822174,-385.82123,-385.864036,9
72862,OC12CCC1C(C2)C#N,5.1585,76.5,-0.2679,0.0282,0.2961,0.14765,31.812,-401.937513,-401.929139,-401.928195,-401.97079,9
72863,OC12CNC1C(C2)C#N,3.1694,72.82,-0.2387,0.021,0.2598,0.136529,30.975,-417.978012,-417.969894,-417.968949,-418.011083,9
72864,OC12COC1C(C2)C#C,1.9869,74.48,-0.2438,0.0325,0.2763,0.134299,32.013,-421.751286,-421.742955,-421.742011,-421.784379,9
72865,OC12COC1C(C2)C#N,3.1844,69.24,-0.2667,0.0133,0.28,0.124077,29.881,-437.858764,-437.850814,-437.849869,-437.891665,9
72866,CC12CC(C=O)C1CO2,3.0099,75.71,-0.241,-0.0256,0.2155,0.157722,32.099,-423.006256,-422.997637,-422.996693,-423.039855,9
72867,CC12CCC1C(C2)C=O,3.1438,83.66,-0.2426,-0.0196,0.223,0.18165,33.721,-387.081135,-387.072216,-387.071272,-387.115325,9
72868,CC12CCC1C(O2)C=O,3.3749,76.27,-0.2401,-0.0274,0.2127,0.15742,32.195,-423.007633,-422.999002,-422.998058,-423.041188,9
72869,CC12CCC1N(C2)C=O,4.4103,81.68,-0.236,0.0287,0.2647,0.170798,32.64,-403.152114,-403.143298,-403.142353,-403.186612,9
72870,CC12CCN1C(C2)C=O,3.0794,79.44,-0.2224,-0.0212,0.2012,0.169899,32.792,-403.120375,-403.11166,-403.110716,-403.15435,9
72871,CC12CN(C=O)C1CO2,3.8812,74.68,-0.2444,0.0207,0.2652,0.146851,31.052,-439.074977,-439.066476,-439.065532,-439.109052,9
72872,CC12CNC1C(O2)C=O,3.4417,73.01,-0.232,-0.0297,0.2023,0.146133,31.573,-439.04469,-439.036197,-439.035253,-439.078021,9
72873,CC12COC1C(C2)C=O,1.5369,76.23,-0.2445,-0.0268,0.2177,0.157941,31.88,-423.005075,-422.996472,-422.995528,-423.038937,9
72874,CC12COC1C(N2)C=O,3.4243,72.46,-0.2308,-0.0279,0.2029,0.146026,31.55,-439.04543,-439.036828,-439.035884,-439.07945,9
72875,CC12COC1C(O2)C=O,1.8108,69.26,-0.246,-0.0368,0.2092,0.133668,30.474,-458.926305,-458.917971,-458.917027,-458.959612,9
72876,OC12CCC1C(C2)C=O,3.5177,76.58,-0.243,-0.0209,0.2221,0.157798,32.758,-423.007285,-422.998511,-422.997567,-423.041476,9
72877,OC12CCC1N(C2)C=O,4.234,74.34,-0.2388,0.0244,0.2632,0.146998,31.606,-439.076041,-439.067418,-439.066473,-439.110312,9
72878,OC12COC1C(C2)C=O,0.9107,69.33,-0.2489,-0.0322,0.2167,0.134479,30.608,-458.931235,-458.923004,-458.922059,-458.964711,9
72879,CC12CC3(CC3)C1CO2,1.6028,82.69,-0.2365,0.0755,0.312,0.182021,33.307,-387.05002,-387.041606,-387.040662,-387.082817,9
72880,CC12CC3(CN3)C1CO2,2.0941,79.06,-0.2386,0.0705,0.309,0.170857,32.377,-403.092377,-403.084124,-403.08318,-403.125087,9
72881,CC12CC3(CO3)C1CO2,2.6347,75.33,-0.244,0.0626,0.3066,0.15806,31.66,-422.975217,-422.967064,-422.96612,-423.007874,9
72882,CC12CCC1C1(CC1)C2,0.194,89.8,-0.2515,0.0873,0.3388,0.205909,34.876,-351.12388,-351.115171,-351.114227,-351.15727,9
72883,CC12CCC1C1(CC1)O2,1.4987,82.73,-0.2203,0.0786,0.2989,0.181608,33.663,-387.053082,-387.044604,-387.04366,-387.085968,9
72884,CC12CCC1C1(CO1)C2,1.8287,82.47,-0.2553,0.0712,0.3265,0.181946,33.246,-387.050303,-387.041835,-387.040891,-387.083639,9
72885,CC12COC1C1(CC1)C2,1.7644,82.93,-0.236,0.0676,0.3036,0.182213,33.137,-387.046174,-387.037725,-387.036781,-387.07921,9
72886,CC12COC1C1(CC1)O2,1.3393,75.86,-0.2303,0.061,0.2913,0.15783,31.921,-422.97201,-422.963797,-422.962852,-423.004652,9
72887,CC12COC1C1(CN1)C2,2.1342,79.37,-0.2407,0.0566,0.2973,0.171062,32.18,-403.088022,-403.079742,-403.078798,-403.121078,9
72888,CC12COC1C1(CO1)C2,3.3426,75.56,-0.2412,0.052,0.2931,0.158277,31.453,-422.967868,-422.959708,-422.958763,-423.000648,9
72889,OC12CCC1C1(CC1)C2,1.2375,82.49,-0.2415,0.0743,0.3158,0.182106,33.883,-387.049625,-387.041093,-387.040149,-387.082919,9
72890,OC12CCC1C1(CN1)C2,1.5535,78.83,-0.2366,0.0684,0.3051,0.171158,32.786,-403.092945,-403.084702,-403.083757,-403.126003,9
72891,OC12CCC1C1(CO1)C2,1.5429,75.25,-0.2532,0.0629,0.316,0.158247,32.19,-422.975641,-422.967414,-422.96647,-423.00861,9
72892,OC12COC1C1(CC1)C2,2.4186,75.53,-0.2381,0.0564,0.2945,0.158645,31.943,-422.97132,-422.963203,-422.962259,-423.004005,9
72893,OC12COC1C1(CN1)C2,2.3462,72.01,-0.242,0.0486,0.2906,0.147531,30.962,-439.012849,-439.004931,-439.003986,-439.045387,9
72894,OC12COC1C1(CO1)C2,3.4469,68.39,-0.2427,0.0423,0.285,0.134571,30.323,-458.891851,-458.883974,-458.88303,-458.924446,9
72895,CC12CC3CC3C1CO2,1.6759,80.33,-0.2421,0.0794,0.3214,0.184373,31.556,-387.079753,-387.072126,-387.071181,-387.111292,9
72896,CC12CC3CN3C1CO2,0.8884,76.91,-0.227,0.0813,0.3083,0.172597,30.679,-403.115857,-403.10837,-403.107426,-403.147274,9
72897,CC12CC3NC3C1CO2,3.005,77.31,-0.233,0.0698,0.3028,0.172787,30.799,-403.121108,-403.113543,-403.112599,-403.152769,9
72898,CC12CC3OC3C1CO2,2.8032,73.46,-0.2403,0.0825,0.3228,0.159986,30.03,-423.006196,-422.998718,-422.997773,-423.037815,9
72899,CC12CCC1C1CC1C2,0.2148,87.39,-0.2559,0.082,0.3379,0.208267,33.154,-351.150277,-351.142403,-351.141459,-351.181983,9
72900,CC12CCC1C1CC1O2,1.2684,80.44,-0.2265,0.0781,0.3046,0.183648,31.999,-387.075105,-387.067362,-387.066418,-387.106855,9
72901,CC12CCC1C1CN1C2,1.5451,83.78,-0.2221,0.0804,0.3025,0.196605,32.236,-367.185995,-367.178241,-367.177297,-367.217654,9
72902,CC12CCC1C1OC1C2,1.7176,80.5,-0.2534,0.0881,0.3415,0.184107,31.547,-387.081218,-387.073563,-387.072619,-387.112821,9
72903,CC12CCC1N1CC1C2,1.4968,83.9,-0.2191,0.083,0.3022,0.196455,32.302,-367.187281,-367.179543,-367.178599,-367.218868,9
72904,CC12CN3CC3C1CO2,1.6346,76.8,-0.2261,0.0768,0.3029,0.172775,30.598,-403.11491,-403.107423,-403.106479,-403.146352,9
72905,CC12COC1C1CC1C2,1.8697,80.24,-0.2422,0.0746,0.3168,0.184318,31.473,-387.074568,-387.066824,-387.06588,-387.106539,9
72906,CC12COC1C1CC1O2,1.3262,73.56,-0.2372,0.0647,0.3019,0.159747,30.274,-422.99812,-422.990554,-422.98961,-423.030003,9
72907,CC12COC1C1CN1C2,1.4492,76.76,-0.2288,0.0606,0.2894,0.172557,30.574,-403.108887,-403.101233,-403.100289,-403.14098,9
72908,CC12COC1C1NC1C2,2.7129,77.12,-0.2289,0.0705,0.2994,0.173176,30.529,-403.115288,-403.107824,-403.10688,-403.146749,9
72909,CC12COC1C1OC1C2,3.0379,73.25,-0.2401,0.0635,0.3036,0.160356,29.754,-422.999672,-422.992288,-422.991344,-423.031123,9
72910,OC12CCC1C1CC1C2,1.144,80.23,-0.252,0.078,0.33,0.18431,32.228,-387.076879,-387.069143,-387.068199,-387.108576,9
72911,OC12CCC1C1CN1C2,1.9818,76.64,-0.2239,0.0708,0.2947,0.172596,31.328,-403.111747,-403.104104,-403.10316,-403.143468,9
72912,OC12CCC1C1NC1C2,1.2781,77.2,-0.2363,0.0736,0.3099,0.173089,31.32,-403.122138,-403.11458,-403.113636,-403.153673,9
72913,OC12CCC1C1OC1C2,1.1706,73.38,-0.2542,0.0753,0.3295,0.160252,30.558,-423.007373,-422.999892,-422.998948,-423.038903,9
72914,OC12CCC1N1CC1C2,2.5769,76.78,-0.2225,0.0723,0.2948,0.1726,31.307,-403.112944,-403.105391,-403.104447,-403.14444,9
72915,OC12COC1C1CC1C2,2.5851,73.16,-0.2464,0.0635,0.3098,0.16057,30.378,-423.000116,-422.99262,-422.991676,-423.031931,9
72916,OC12COC1C1CN1C2,1.0255,69.85,-0.235,0.0537,0.2887,0.148827,29.433,-439.034346,-439.026975,-439.026031,-439.066233,9
72917,OC12COC1C1NC1C2,2.8683,70.05,-0.2344,0.0604,0.2947,0.149171,29.597,-439.039782,-439.032453,-439.031509,-439.071225,9
72918,OC12COC1C1OC1C2,3.008,66.25,-0.2465,0.0538,0.3004,0.136349,28.815,-458.923751,-458.916507,-458.915562,-458.955175,9
72919,CC12CCC1C1CC2C1,0.1024,87.92,-0.2658,0.0904,0.3562,0.209087,32.045,-351.138397,-351.131006,-351.130061,-351.169475,9
72920,CC12CCC1C1CC2O1,1.6002,80.35,-0.2416,0.0859,0.3274,0.18478,30.829,-387.058772,-387.051496,-387.050551,-387.089848,9
72921,CC12COC1C1CC2C1,1.8267,80.58,-0.2426,0.0802,0.3228,0.185166,30.391,-387.062473,-387.055272,-387.054328,-387.093525,9
72922,CC12COC1C1CC2O1,1.2744,73.07,-0.243,0.0682,0.3112,0.160935,29.136,-422.980656,-422.973606,-422.972662,-423.011651,9
72923,CC12OCC1C1CC2C1,1.6776,80.69,-0.2407,0.0886,0.3293,0.185059,30.495,-387.066657,-387.059456,-387.058511,-387.097677,9
72924,CC12OCC1C1CC2O1,1.0905,73.16,-0.2407,0.0758,0.3165,0.160821,29.243,-422.984654,-422.97759,-422.976645,-423.015651,9
72925,OC12CCC1C1CC2C1,1.2288,80.82,-0.2523,0.0815,0.3338,0.185271,31.025,-387.066194,-387.058987,-387.058043,-387.097148,9
72926,OC12CCC1C1CC2O1,1.6839,73.07,-0.2363,0.0795,0.3158,0.161448,29.399,-422.987312,-422.980426,-422.979482,-423.018085,9
72927,OC12COC1C1CC2C1,2.5746,73.41,-0.2456,0.0652,0.3108,0.161497,29.282,-422.988616,-422.981676,-422.980731,-423.019431,9
72928,OC12COC1C1CC2O1,1.1743,65.89,-0.2453,0.0564,0.3016,0.137503,27.759,-458.907117,-458.900452,-458.899508,-458.937781,9
72929,CC12CCC1C1CCC21,0.1184,88.08,-0.2415,0.0803,0.3219,0.207435,33.224,-351.113999,-351.105983,-351.105039,-351.146115,9
72930,CC12CCC1C1COC21,1.6314,80.9,-0.2374,0.0716,0.309,0.183573,31.53,-387.039432,-387.031598,-387.030654,-387.071644,9
72931,CC12CCC1C1OCC21,1.7246,80.87,-0.239,0.0669,0.3059,0.183565,31.498,-387.039067,-387.031265,-387.030321,-387.071225,9
72932,CC12CCN1C1COC21,0.2486,77.54,-0.2094,0.0611,0.2704,0.171911,30.664,-403.07713,-403.069482,-403.068538,-403.109095,9
72933,CC12COC1C1CCC21,1.7469,80.91,-0.2394,0.0649,0.3043,0.183619,31.485,-387.03903,-387.031207,-387.030263,-387.071249,9
72934,CC12COC1C1CCN21,0.5085,77.76,-0.2092,0.055,0.2643,0.172007,30.599,-403.076596,-403.068948,-403.068003,-403.10859,9
72935,CC12COC1C1COC21,2.0924,73.78,-0.2416,0.0587,0.3003,0.159989,29.723,-422.963277,-422.955794,-422.95485,-422.994942,9
72936,CC12COC1C1OCC21,3.2744,73.84,-0.2353,0.0443,0.2796,0.159634,29.732,-422.955836,-422.948202,-422.947258,-422.988445,9
72937,CC12OCC1C1CCC21,1.57,80.91,-0.238,0.0708,0.3088,0.183456,31.634,-387.043281,-387.035442,-387.034497,-387.075496,9
72938,CC12OCC1C1COC21,3.0358,74.01,-0.2332,0.0526,0.2858,0.159565,29.86,-422.960712,-422.953084,-422.95214,-422.993111,9
72939,CC12OCC1C1OCC21,2.1336,73.76,-0.2421,0.0626,0.3047,0.159861,29.821,-422.967255,-422.959792,-422.958848,-422.998864,9
72940,CC12OCC1N1CCC21,0.2488,77.66,-0.2082,0.0595,0.2677,0.171882,30.687,-403.078811,-403.07113,-403.070185,-403.110826,9
72941,OC12CCC1C1CCC21,1.2588,80.74,-0.2386,0.0738,0.3124,0.183681,32.212,-387.040639,-387.032837,-387.031893,-387.072496,9
72942,OC12CCC1C1COC21,0.4362,73.57,-0.2317,0.0691,0.3008,0.159733,30.521,-422.965173,-422.957518,-422.956574,-422.997433,9
72943,OC12CCC1C1OCC21,1.9316,73.58,-0.2391,0.0586,0.2977,0.159855,30.446,-422.9651,-422.95754,-422.956596,-422.996964,9
72944,OC12CCC1N1CCC21,2.5323,77.35,-0.2008,0.0649,0.2657,0.17194,31.353,-403.076339,-403.068587,-403.067642,-403.108366,9
72945,OC12COC1C1CCC21,2.3647,73.64,-0.2434,0.0555,0.2989,0.159946,30.349,-422.964556,-422.957032,-422.956088,-422.996457,9
72946,OC12COC1C1COC21,1.5893,66.52,-0.2408,0.0467,0.2875,0.136158,28.696,-458.886714,-458.879441,-458.878497,-458.918205,9
72947,OC12COC1C1OCC21,3.2921,66.69,-0.2401,0.0361,0.2762,0.135939,28.606,-458.880379,-458.873034,-458.87209,-458.912818,9
72948,CC1(C#C)C2CCC12O,0.9769,82.67,-0.2269,0.0411,0.268,0.157084,35.398,-385.82794,-385.818929,-385.817984,-385.860825,9
72949,CC1(C#C)C2OCC12O,1.3737,75.43,-0.2266,0.0362,0.2628,0.132721,34.116,-421.737121,-421.728189,-421.727245,-421.77009,9
72950,CC1(C#N)C2CCC12O,3.5409,76.97,-0.2479,0.0232,0.2711,0.146724,33.4,-401.935116,-401.926374,-401.92543,-401.967972,9
72951,CC1(C#N)C2NCC12N,3.426,77.2,-0.233,0.0283,0.2613,0.14795,33.713,-398.088068,-398.079093,-398.078148,-398.121288,9
72952,CC1(C#N)C2NCC12O,3.2271,73.47,-0.2307,0.0192,0.2499,0.135261,32.814,-417.967518,-417.958836,-417.957891,-418.000381,9
72953,CC1(C#N)C2OCC12N,4.5869,73.62,-0.2425,0.0238,0.2663,0.13527,32.851,-417.968187,-417.959487,-417.958543,-418.001046,9
72954,CC1(C#N)C2OCC12O,4.1371,69.91,-0.2526,0.0167,0.2692,0.122544,31.933,-437.844706,-437.836157,-437.835213,-437.87749,9
72955,CC12CCC1C2(C)C#C,0.7933,89.94,-0.2355,0.0546,0.2901,0.180498,36.882,-349.901792,-349.892327,-349.891383,-349.935132,9
72956,CC12CCC1C2(C)C#N,4.2367,84.16,-0.2696,0.0368,0.3064,0.17038,34.683,-366.010936,-366.001836,-366.000892,-366.04414,9
72957,CC12CCC1C2(N)C#N,5.2586,80.22,-0.2502,0.0311,0.2813,0.158983,34.625,-382.05251,-382.043337,-382.042392,-382.086044,9
72958,CC12CCC1C2(O)C#C,1.0937,82.91,-0.2374,0.034,0.2713,0.156926,35.558,-385.82787,-385.818733,-385.817789,-385.860891,9
72959,CC12CCC1C2(O)C#N,3.6846,77.24,-0.2706,0.0149,0.2855,0.146691,33.418,-401.934833,-401.926063,-401.925118,-401.967691,9
72960,CC12CCN1C2(C)C#C,1.9102,86.2,-0.2269,0.0437,0.2706,0.168604,36.115,-365.939383,-365.930058,-365.929114,-365.972629,9
72961,CC12CCN1C2(C)C#N,5.0425,80.5,-0.2494,0.0245,0.274,0.158354,34.012,-382.047099,-382.038109,-382.037165,-382.080228,9
72962,CC12CNC1C2(N)C#N,4.366,77.25,-0.228,0.0205,0.2485,0.147978,33.547,-398.086675,-398.077788,-398.076844,-398.119732,9
72963,CC12CNC1C2(O)C#N,5.6199,73.39,-0.2469,0.014,0.2609,0.135604,32.26,-417.968208,-417.95976,-417.958816,-418.00083,9
72964,CC12COC1C2(C)C#C,1.4547,82.64,-0.2271,0.0401,0.2673,0.156455,35.29,-385.817783,-385.808533,-385.807588,-385.851075,9
72965,CC12COC1C2(C)C#N,3.5143,76.97,-0.2535,0.0209,0.2744,0.146342,33.08,-401.92568,-401.916819,-401.915875,-401.958781,9
72966,CC12COC1C2(N)C#N,2.5659,73.88,-0.2492,0.0155,0.2647,0.135375,32.696,-417.969287,-417.960568,-417.959624,-418.002208,9
72967,CC12COC1C2(O)C#C,1.9263,75.23,-0.2297,0.0217,0.2514,0.13304,33.711,-421.740927,-421.732143,-421.731198,-421.773764,9
72968,CC12COC1C2(O)C#N,4.1112,69.71,-0.2588,0.0009,0.2597,0.122674,31.7,-437.846632,-437.838148,-437.837204,-437.87937,9
72969,CC12NCC1C2(N)C#N,5.3202,77.09,-0.2386,0.0275,0.2661,0.148219,33.423,-398.090998,-398.082326,-398.081382,-398.123694,9
72970,CC12NCC1C2(O)C#N,5.6617,73.46,-0.2453,0.0159,0.2612,0.135634,32.23,-417.971003,-417.962596,-417.961651,-418.003554,9
72971,CC12OCC1C2(C)C#C,1.1116,82.88,-0.2259,0.0432,0.2691,0.156436,35.33,-385.822291,-385.813068,-385.812124,-385.855502,9
72972,CC12OCC1C2(C)C#N,3.281,77.25,-0.2522,0.0248,0.277,0.146285,33.131,-401.930317,-401.921467,-401.920523,-401.963375,9
72973,CC12OCC1C2(N)C#N,4.2827,73.55,-0.2482,0.017,0.2652,0.135351,32.675,-417.97285,-417.964241,-417.963297,-418.005577,9
72974,CC12OCC1C2(O)C#C,2.545,76.08,-0.2281,0.0237,0.2518,0.132639,34.082,-421.742851,-421.73392,-421.732976,-421.775802,9
72975,CC12OCC1C2(O)C#N,3.2578,70.54,-0.2543,0.0039,0.2582,0.122383,31.939,-437.848695,-437.840144,-437.8392,-437.88146,9
72976,NC1(C#N)C2CCC12O,3.5414,73.82,-0.2641,0.0274,0.2915,0.135707,33.137,-417.980037,-417.971314,-417.97037,-418.012903,9
72977,NC1(C#N)C2NCC12O,3.5837,69.95,-0.2325,0.0077,0.2402,0.124209,32.411,-434.008932,-434.000298,-433.999354,-434.041801,9
72978,NC1(C#N)C2OCC12O,2.6976,66.38,-0.2394,0.0036,0.243,0.111249,31.692,-453.887217,-453.878531,-453.877587,-453.920395,9
72979,NC12CCC1C2(N)C#N,5.8127,77.09,-0.2353,0.0327,0.268,0.147947,34.291,-398.095652,-398.086642,-398.085698,-398.128856,9
72980,NC12CCC1C2(O)C#N,4.3825,73.83,-0.2457,0.0209,0.2667,0.135713,33.11,-417.978466,-417.969844,-417.968899,-418.011135,9
72981,NC12CNC1C2(N)C#N,3.4799,73.6,-0.2232,0.0165,0.2397,0.137013,33.2,-414.12968,-414.120836,-414.119892,-414.162795,9
72982,NC12CNC1C2(O)C#N,6.3684,70.08,-0.2417,0.0187,0.2605,0.124579,32.012,-434.01145,-434.003172,-434.002228,-434.043825,9
72983,NC12COC1C2(N)C#N,3.6318,70.48,-0.2413,0.0196,0.2609,0.124364,32.427,-434.011851,-434.0033,-434.002356,-434.044527,9
72984,NC12COC1C2(O)C#N,5.0532,66.38,-0.2488,0.0046,0.2534,0.111618,31.466,-453.889366,-453.881057,-453.880113,-453.921846,9
72985,OC12CCC1C2(O)C#C,2.0593,75.61,-0.2347,0.0221,0.2568,0.133299,34.254,-421.752689,-421.7439,-421.742956,-421.785404,9
72986,OC12CCC1C2(O)C#N,3.6151,70.08,-0.2667,0.0124,0.279,0.122752,32.388,-437.857077,-437.848467,-437.847523,-437.889905,9
72987,OC12CNC1C2(O)C#C,2.0233,71.56,-0.2272,0.0215,0.2487,0.122315,33.038,-437.785195,-437.776753,-437.775808,-437.81764,9
72988,OC12CNC1C2(O)C#N,4.3862,66.11,-0.2463,0.0011,0.2474,0.111712,31.191,-453.890052,-453.881809,-453.880865,-453.92256,9
72989,OC12COC1C2(O)C#C,1.1403,67.94,-0.2372,0.0098,0.2471,0.109392,32.433,-457.663045,-457.654601,-457.653657,-457.695566,9
72990,OC12COC1C2(O)C#N,2.8036,62.53,-0.2634,-0.0113,0.2521,0.098706,30.655,-473.766819,-473.758528,-473.757583,-473.79947,9
72991,CC1(C=O)C2CCC12O,2.9613,77.04,-0.2433,-0.0159,0.2274,0.157322,34.267,-423.007327,-422.998276,-422.997332,-423.040715,9
72992,CC1(C=O)C2OCC12O,3.793,70.09,-0.2428,-0.0213,0.2215,0.133204,32.653,-458.918987,-458.910226,-458.909282,-458.952144,9
72993,CC12CCC1C2(C)C=O,2.5558,84.07,-0.2457,-0.022,0.2237,0.180735,35.519,-387.082556,-387.073178,-387.072234,-387.116131,9
72994,CC12CCC1C2(O)C=O,2.2046,77.03,-0.2445,-0.0276,0.2169,0.157162,34.268,-423.01027,-423.001294,-423.00035,-423.043259,9
72995,CC12CCN1C2(C)C=O,3.3122,80.3,-0.2386,-0.0244,0.2142,0.168904,34.785,-403.121384,-403.112094,-403.11115,-403.15516,9
72996,CC12COC1C2(C)C=O,2.2121,77.15,-0.2414,-0.0267,0.2148,0.156896,33.847,-422.998805,-422.989763,-422.988818,-423.032026,9
72997,CC12COC1C2(O)C=O,2.0385,69.91,-0.2502,-0.0317,0.2184,0.133406,32.389,-458.925277,-458.916673,-458.915729,-458.95805,9
72998,CC12OCC1C2(C)C=O,1.595,77.42,-0.2401,-0.027,0.2131,0.156798,33.916,-423.00404,-422.994997,-422.994053,-423.037236,9
72999,CC12OCC1C2(O)C=O,1.942,70.04,-0.2468,-0.0322,0.2146,0.133427,32.347,-458.930556,-458.92199,-458.921046,-458.963286,9
73000,OC12CCC1C2(O)C=O,1.9537,71.03,-0.2387,-0.0315,0.2071,0.134123,32.511,-458.93779,-458.929316,-458.928372,-458.970498,9
73001,OC12CNC1C2(O)C=O,2.9303,66.43,-0.2291,-0.0398,0.1893,0.123066,31.126,-474.972835,-474.964874,-474.96393,-475.00487,9
73002,OC12COC1C2(O)C=O,1.5424,63.0,-0.2432,-0.0472,0.1961,0.110247,30.47,-494.850433,-494.842516,-494.841572,-494.882474,9
73003,CC12CCC1C21CCC1,0.2109,90.13,-0.2324,0.09,0.3224,0.206249,34.654,-351.122431,-351.113635,-351.11269,-351.155593,9
73004,CC12CCC1C21CCO1,1.3963,82.96,-0.219,0.079,0.298,0.182404,33.097,-387.044518,-387.035914,-387.03497,-387.077648,9
73005,CC12CCC1C21COC1,2.1132,82.48,-0.239,0.0722,0.3112,0.182585,32.817,-387.03947,-387.030924,-387.02998,-387.072494,9
73006,CC12CCN1C21COC1,2.334,78.76,-0.2325,0.0672,0.2997,0.170807,32.102,-403.081836,-403.07343,-403.072486,-403.114693,9
73007,CC12COC1C21CCC1,1.779,82.99,-0.2229,0.0734,0.2964,0.182334,33.048,-387.036543,-387.027984,-387.02704,-387.069567,9
73008,CC12COC1C21CCO1,1.523,75.67,-0.2133,0.0579,0.2712,0.158434,31.496,-422.956213,-422.947846,-422.946901,-422.989258,9
73009,CC12COC1C21COC1,2.4538,75.29,-0.2327,0.06,0.2926,0.15854,31.254,-422.9519,-422.943549,-422.942605,-422.984923,9
73010,CC12OCC1C21CCC1,1.5453,83.07,-0.2226,0.079,0.3015,0.182224,33.132,-387.04061,-387.032048,-387.031104,-387.073705,9
73011,CC12OCC1C21CCO1,1.1286,75.9,-0.2114,0.0647,0.2761,0.158415,31.551,-422.960929,-422.952602,-422.951658,-422.993815,9
73012,CC12OCC1C21COC1,2.22,75.55,-0.2321,0.0714,0.3035,0.158517,31.301,-422.956528,-422.948207,-422.947263,-422.98948,9
73013,OC12CCC1C21CCC1,1.2323,82.68,-0.2359,0.0703,0.3062,0.182467,33.592,-387.045878,-387.037222,-387.036278,-387.079239,9
73014,OC12CCC1C21CCO1,2.2454,75.72,-0.2159,0.0657,0.2817,0.159336,31.395,-422.97007,-422.962051,-422.961107,-423.002546,9
73015,OC12CCC1C21COC1,1.4001,75.22,-0.2406,0.0652,0.3057,0.158962,31.638,-422.962647,-422.954383,-422.953439,-422.995436,9
73016,OC12COC1C21CCC1,2.3079,75.63,-0.2246,0.0597,0.2842,0.158574,31.964,-422.95779,-422.949445,-422.948501,-422.990733,9
73017,OC12COC1C21CCO1,2.3577,68.4,-0.2196,0.0451,0.2647,0.135185,29.954,-458.878179,-458.870328,-458.869384,-458.910655,9
73018,OC12COC1C21COC1,1.7089,68.13,-0.2362,0.0516,0.2878,0.134917,30.056,-458.872796,-458.86476,-458.863816,-458.905544,9
73019,CC12CCC1C2C1CC1,0.2542,90.72,-0.2379,0.0922,0.3301,0.206217,35.094,-351.117312,-351.108352,-351.107408,-351.151147,9
73020,CC12CCC1C2C1CO1,1.6825,82.76,-0.2378,0.0869,0.3247,0.182416,33.245,-387.038382,-387.029714,-387.02877,-387.071867,9
73021,CC12CCC1C2N1CC1,1.0775,87.89,-0.231,0.0902,0.3213,0.194326,34.074,-367.154101,-367.145328,-367.144384,-367.187504,9
73022,CC12CCN1C2C1CN1,2.047,83.38,-0.2248,0.0795,0.3043,0.18355,33.243,-383.197631,-383.188985,-383.188041,-383.231209,9
73023,CC12CCN1C2C1CO1,1.2987,78.88,-0.2226,0.0869,0.3095,0.170674,32.524,-403.076264,-403.067737,-403.066793,-403.109411,9
73024,CC12COC1C2C1CC1,1.7173,83.27,-0.2261,0.0784,0.3045,0.182139,33.499,-387.032473,-387.023724,-387.02278,-387.066268,9
73025,CC12COC1C2C1CO1,3.1079,75.91,-0.2361,0.071,0.3071,0.158208,31.776,-422.954335,-422.945851,-422.944906,-422.987858,9
73026,CC12COC1C2N1CC1,1.3543,79.69,-0.2105,0.0711,0.2816,0.170308,32.564,-403.063064,-403.054458,-403.053514,-403.09686,9
73027,CC12OCC1C2C1CC1,1.4673,83.54,-0.2253,0.081,0.3063,0.182052,33.6,-387.036828,-387.028082,-387.027137,-387.070594,9
73028,CC12OCC1C2C1CO1,2.3644,74.91,-0.237,0.0747,0.3117,0.158347,31.704,-422.957877,-422.949462,-422.948517,-422.991242,9
73029,CC12OCC1C2N1CC1,1.4229,79.39,-0.2094,0.0741,0.2835,0.170249,32.635,-403.067039,-403.058448,-403.057503,-403.100825,9
73030,OC12CCC1C2C1CC1,1.2053,83.09,-0.2353,0.0833,0.3186,0.182568,33.999,-387.040349,-387.031649,-387.030705,-387.073907,9
73031,OC12CCC1C2C1CO1,1.6804,75.1,-0.2414,0.0781,0.3195,0.158677,32.168,-422.96117,-422.952729,-422.951785,-422.99465,9
73032,OC12CCC1C2N1CC1,1.6568,80.28,-0.2348,0.0816,0.3164,0.170635,32.99,-403.076719,-403.068194,-403.06725,-403.10993,9
73033,OC12COC1C2C1CC1,2.1637,75.79,-0.2272,0.0715,0.2986,0.158507,32.366,-422.953635,-422.945206,-422.944262,-422.987025,9
73034,OC12COC1C2C1CN1,2.3101,71.21,-0.2295,0.0622,0.2917,0.147841,31.118,-438.994374,-438.986277,-438.985333,-439.027017,9
73035,OC12COC1C2C1CO1,3.1007,68.59,-0.2379,0.0639,0.3018,0.134503,30.656,-458.875014,-458.866825,-458.865881,-458.908263,9
73036,OC12COC1C2N1CC1,1.3434,71.98,-0.2118,0.068,0.2798,0.146728,31.431,-438.984639,-438.97635,-438.975406,-439.017983,9
73037,CC12CCC1C2CC#C,1.0286,88.93,-0.2408,0.0613,0.3021,0.181385,35.611,-349.897291,-349.888025,-349.887081,-349.931458,9
73038,CC12CCC1C2CC#N,4.4049,83.79,-0.2603,0.0418,0.302,0.171204,33.472,-366.006645,-365.997765,-365.996821,-366.040634,9
73039,CC12CCC1N2CC#C,1.4143,85.7,-0.2367,0.0497,0.2863,0.169138,34.877,-365.932388,-365.923259,-365.922315,-365.966464,9
73040,CC12CCC1N2CC#N,4.7249,80.67,-0.2571,0.0291,0.2863,0.158888,32.779,-382.040297,-382.031539,-382.030595,-382.074252,9
73041,CC12CCN1C2CC#N,5.0724,79.84,-0.2412,0.0342,0.2755,0.159377,32.731,-382.043864,-382.035099,-382.034155,-382.077757,9
73042,CC12COC1C2CC#C,2.1673,81.86,-0.2357,0.0579,0.2936,0.157214,34.065,-385.812495,-385.803429,-385.802485,-385.846522,9
73043,CC12COC1C2CC#N,5.0707,76.73,-0.2513,0.0383,0.2896,0.147033,31.918,-401.921496,-401.912822,-401.911878,-401.955316,9
73044,CC12OCC1C2CC#C,1.5285,81.42,-0.2326,0.0599,0.2925,0.157232,34.081,-385.817331,-385.8083,-385.807356,-385.851356,9
73045,CC12OCC1C2CC#N,3.9037,76.41,-0.2498,0.0403,0.2902,0.14706,31.918,-401.926658,-401.918028,-401.917083,-401.960444,9
73046,OC12CCC1C2CC#C,1.0974,81.18,-0.2442,0.0581,0.3022,0.15761,34.547,-385.819994,-385.810955,-385.810011,-385.854031,9
73047,OC12CCC1C2CC#N,4.0745,76.22,-0.2647,0.0384,0.3032,0.147432,32.393,-401.928841,-401.920206,-401.919262,-401.96267,9
73048,OC12COC1C2CC#C,2.1847,74.26,-0.237,0.0529,0.29,0.133492,32.951,-421.73333,-421.724551,-421.723606,-421.76711,9
73049,OC12COC1C2CC#N,4.5606,69.3,-0.2529,0.0336,0.2864,0.123281,30.805,-437.841794,-437.833413,-437.832469,-437.87536,9
73050,CC12CCC1C2CC=O,3.1674,84.34,-0.2391,-0.0166,0.2225,0.181259,34.413,-387.075941,-387.066666,-387.065722,-387.110729,9
73051,CC12CCC1C2NC=O,3.2927,79.76,-0.2394,0.0293,0.2686,0.17104,33.548,-403.150325,-403.141348,-403.140404,-403.184347,9
73052,CC12CCC1C2OC=N,3.4676,82.04,-0.2496,0.0233,0.2729,0.170403,33.532,-403.119428,-403.110372,-403.109427,-403.153608,9
73053,CC12CCC1C2OC=O,4.2291,76.93,-0.2605,0.0054,0.2658,0.158144,32.566,-423.022427,-423.013548,-423.012604,-423.056416,9
73054,CC12CCC1N2CC=O,3.1605,80.47,-0.2443,-0.0214,0.2229,0.168844,33.834,-403.113148,-403.103949,-403.103005,-403.147946,9
73055,CC12CCN1C2CC=O,3.1833,79.65,-0.2298,-0.0234,0.2064,0.169645,33.6,-403.114728,-403.105604,-403.10466,-403.149286,9
73056,CC12COC1C2CC=O,3.4429,77.09,-0.2431,-0.0182,0.2249,0.157098,32.859,-422.991321,-422.982214,-422.98127,-423.026258,9
73057,CC12COC1C2NC=O,2.5843,74.01,-0.2373,0.0291,0.2664,0.14695,31.931,-439.065314,-439.056575,-439.05563,-439.099526,9
73058,CC12COC1C2OC=N,3.6797,74.62,-0.2426,0.0273,0.2699,0.146343,31.912,-439.031297,-439.022533,-439.021588,-439.065167,9
73059,CC12COC1C2OC=O,4.8876,69.65,-0.253,0.01,0.263,0.134156,30.906,-458.934483,-458.925941,-458.924997,-458.968,9
73060,CC12OCC1C2CC=O,3.1492,77.24,-0.2358,-0.0179,0.2179,0.157117,32.873,-422.995721,-422.986717,-422.985773,-423.030184,9
73061,CC12OCC1C2NC=O,2.9189,74.71,-0.236,0.0297,0.2657,0.146992,31.946,-439.069433,-439.060738,-439.059794,-439.103507,9
73062,CC12OCC1C2OC=N,4.5774,75.14,-0.244,0.0193,0.2633,0.146067,32.042,-439.033092,-439.024244,-439.0233,-439.067263,9
73063,CC12OCC1C2OC=O,4.8614,69.46,-0.2522,0.0102,0.2625,0.134176,30.929,-458.93879,-458.930301,-458.929357,-458.972209,9
73064,OC12CCC1C2CC=O,2.6657,76.28,-0.2408,-0.0199,0.2209,0.157581,33.299,-422.99828,-422.98925,-422.988306,-423.03305,9
73065,OC12CCC1C2NC=O,3.4119,72.25,-0.2449,0.0203,0.2653,0.147615,32.119,-439.075482,-439.066965,-439.066021,-439.108877,9
73066,OC12CCC1C2OC=N,2.1399,74.36,-0.2542,0.0196,0.2738,0.146622,32.438,-439.041883,-439.033074,-439.03213,-439.075901,9
73067,OC12CCC1C2OC=O,2.8652,69.37,-0.2645,0.0014,0.2659,0.134345,31.472,-458.944638,-458.936007,-458.935063,-458.978482,9
73068,OC12CNC1C2NC=O,2.9392,68.91,-0.2298,0.0244,0.2542,0.136284,31.423,-455.10866,-455.1002,-455.099256,-455.142502,9
73069,OC12CNC1C2OC=N,3.1969,70.85,-0.2277,0.0316,0.2593,0.135322,31.737,-455.072336,-455.063709,-455.062764,-455.105975,9
73070,OC12CNC1C2OC=O,4.1259,65.96,-0.2363,0.0154,0.2517,0.123181,30.696,-474.975804,-474.967437,-474.966493,-475.009038,9
73071,OC12COC1C2CC=O,2.4979,69.65,-0.2457,-0.0221,0.2237,0.133456,31.699,-458.912099,-458.903317,-458.902373,-458.946713,9
73072,OC12COC1C2NC=O,2.1997,64.91,-0.2436,0.0169,0.2605,0.123442,30.579,-474.987614,-474.979271,-474.978327,-475.021176,9
73073,OC12COC1C2OC=N,2.3778,67.05,-0.2459,0.0233,0.2692,0.12259,30.794,-474.951872,-474.943394,-474.94245,-474.98549,9
73074,OC12COC1C2OC=O,3.7095,62.21,-0.2559,0.0055,0.2613,0.11042,29.769,-494.854743,-494.84651,-494.845565,-494.887959,9
73075,CC12CCC1C=CC2=O,3.4384,80.98,-0.2313,-0.0433,0.188,0.160186,31.113,-385.923134,-385.915119,-385.914175,-385.955687,9
73076,CC12CCN1C=CC2=O,3.766,78.58,-0.217,-0.0342,0.1828,0.148852,30.173,-401.969304,-401.961535,-401.96059,-402.001357,9
73077,CC12COC1C=CC2=O,1.9964,73.46,-0.2449,-0.0576,0.1872,0.136382,29.429,-421.841558,-421.833825,-421.832881,-421.873741,9
73078,CC12OCC1C=CC2=O,4.3481,74.23,-0.2317,-0.0554,0.1763,0.1362,29.553,-421.842925,-421.835209,-421.834265,-421.874967,9
73079,OC12CCC1C=CC2=O,3.0244,74.17,-0.2431,-0.0552,0.1879,0.136677,29.708,-421.848996,-421.841389,-421.840445,-421.881115,9
73080,OC12CNC1C=CC2=O,2.408,70.41,-0.2353,-0.0584,0.1769,0.125467,28.979,-437.884849,-437.877399,-437.876455,-437.916727,9
73081,OC12COC1C=CC2=O,1.7689,66.79,-0.2591,-0.0691,0.19,0.112924,27.953,-457.766362,-457.759102,-457.758158,-457.798021,9
73082,CC12CCC1C=CCC2,0.1844,90.26,-0.2325,0.0295,0.2621,0.208018,33.933,-351.171062,-351.162788,-351.161844,-351.203278,9
73083,CC12CCC1C=CCO2,1.0601,83.53,-0.239,0.0223,0.2613,0.183501,32.706,-387.092676,-387.08454,-387.083596,-387.124894,9
73084,CC12CCC1N=COC2,2.0009,78.41,-0.2394,0.0232,0.2627,0.173171,31.169,-403.156846,-403.149032,-403.148088,-403.188727,9
73085,CC12CCC=CC1CO2,1.3567,82.83,-0.2371,0.0208,0.2579,0.184144,32.324,-387.099221,-387.09115,-387.090206,-387.131449,9
73086,CC12COC1C=CCC2,2.0307,82.71,-0.2397,0.0126,0.2523,0.184194,32.202,-387.09144,-387.083357,-387.082413,-387.123764,9
73087,CC12COC1C=CCO2,2.0622,75.97,-0.2466,0.0055,0.2521,0.159603,30.97,-423.011181,-423.003211,-423.002267,-423.043629,9
73088,CC12COC=NC1CN2,1.229,75.02,-0.2243,0.0179,0.2422,0.161614,30.584,-419.197308,-419.189467,-419.188523,-419.229485,9
73089,CC12COC=NC1CO2,0.8357,71.21,-0.2452,0.0128,0.2579,0.148882,29.731,-439.079742,-439.072018,-439.071073,-439.111857,9
73090,OC12CCC1C=CCC2,1.3437,83.37,-0.2339,0.0283,0.2623,0.184398,32.77,-387.100665,-387.092681,-387.091736,-387.132596,9
73091,OC12CCC1N=COC2,2.5587,71.75,-0.2416,0.0234,0.265,0.149219,30.162,-439.082517,-439.074874,-439.07393,-439.114367,9
73092,OC12COC1C=CCC2,2.6397,75.69,-0.2429,0.0052,0.2481,0.160319,31.22,-423.018127,-423.010228,-423.009284,-423.050273,9
73093,CC12CC(=N)OC1CO2,3.0671,72.66,-0.26,0.0245,0.2845,0.147986,30.465,-439.096096,-439.088161,-439.087217,-439.128769,9
73094,CC12CC(=O)CC1CO2,3.3152,74.47,-0.2393,-0.0186,0.2207,0.158829,31.551,-423.05056,-423.042371,-423.041427,-423.083537,9
73095,CC12CC(=O)NC1CO2,3.7811,71.81,-0.2422,0.0308,0.2731,0.148368,30.789,-439.122725,-439.114727,-439.113783,-439.155396,9
73096,CC12CC(=O)OC1CN2,3.1335,70.92,-0.238,0.0094,0.2474,0.148582,30.355,-439.114394,-439.106493,-439.105548,-439.147283,9
73097,CC12CC(=O)OC1CO2,3.824,67.61,-0.2619,0.0081,0.2699,0.135868,29.485,-458.998785,-458.991037,-458.990093,-459.031268,9
73098,CC12CCC1CC(=N)O2,3.2655,79.8,-0.2506,0.0326,0.2833,0.171867,32.165,-403.175636,-403.167441,-403.166496,-403.208446,9
73099,CC12CCC1CC(=O)C2,2.8858,81.4,-0.2353,-0.0128,0.2226,0.182778,33.095,-387.123011,-387.114554,-387.11361,-387.156554,9
73100,CC12CCC1CC(=O)N2,3.8744,78.93,-0.237,0.0382,0.2752,0.172307,32.456,-403.199712,-403.191467,-403.190522,-403.232511,9
73101,CC12CCC1CC(=O)O2,4.3423,74.74,-0.2616,0.0172,0.2789,0.159711,31.202,-423.078604,-423.070578,-423.069633,-423.111265,9
73102,CC12CCC1NC(=O)C2,3.8125,78.74,-0.2376,0.0386,0.2762,0.172604,32.258,-403.197516,-403.18936,-403.188415,-403.230125,9
73103,CC12CCC1NC(=O)N2,4.0368,75.17,-0.2347,0.0673,0.302,0.161055,32.199,-419.257824,-419.249645,-419.2487,-419.290274,9
73104,CC12CCC1NC(=O)O2,4.9021,71.37,-0.2545,0.0606,0.315,0.148573,30.794,-439.140204,-439.132223,-439.131278,-439.172761,9
73105,CC12CCC1OC(=N)C2,3.2237,79.67,-0.2518,0.0323,0.2841,0.172097,31.997,-403.171393,-403.163249,-403.162304,-403.204132,9
73106,CC12CCC1OC(=N)O2,4.3804,72.72,-0.2493,0.0595,0.3088,0.148047,30.433,-439.108557,-439.10059,-439.099646,-439.141867,9
73107,CC12CCC1OC(=O)C2,4.4088,74.53,-0.2625,0.0165,0.279,0.159942,31.041,-423.074284,-423.066297,-423.065352,-423.106932,9
73108,CC12CCC1OC(=O)N2,5.0205,71.28,-0.2565,0.0574,0.3139,0.148792,30.675,-439.138019,-439.130123,-439.129179,-439.170396,9
73109,CC12CCC1OC(=O)O2,5.2643,67.59,-0.2886,0.0449,0.3335,0.136215,29.228,-459.017209,-459.009486,-459.008542,-459.050051,9
73110,CC12CNC1CC(=O)O2,5.1749,71.59,-0.2389,0.0187,0.2575,0.148413,30.475,-439.118055,-439.110193,-439.109249,-439.15043,9
73111,CC12COC1CC(=N)O2,3.2663,72.82,-0.2594,0.0253,0.2847,0.148007,30.423,-439.096589,-439.088669,-439.087725,-439.129194,9
73112,CC12COC1CC(=O)C2,3.366,74.56,-0.2401,-0.0187,0.2213,0.158983,31.391,-423.046953,-423.038776,-423.037832,-423.079967,9
73113,CC12COC1CC(=O)N2,3.9831,72.03,-0.2422,0.0308,0.273,0.14844,30.736,-439.12099,-439.113003,-439.112059,-439.153599,9
73114,CC12COC1CC(=O)O2,3.8515,67.86,-0.2623,0.009,0.2713,0.135869,29.456,-458.999307,-458.991561,-458.990617,-459.031735,9
73115,OC12CCC1CC(=O)C2,2.4123,74.38,-0.238,-0.0164,0.2216,0.159131,32.035,-423.050292,-423.042139,-423.041195,-423.083238,9
73116,OC12CCC1NC(=O)C2,3.4097,71.6,-0.2393,0.0341,0.2734,0.148574,31.337,-439.12255,-439.114501,-439.113557,-439.155502,9
73117,OC12CCC1OC(=N)C2,3.133,72.4,-0.2531,0.0275,0.2806,0.148354,30.931,-439.096296,-439.088391,-439.087446,-439.128946,9
73118,OC12CCC1OC(=O)C2,4.5945,67.31,-0.2619,0.0117,0.2737,0.136207,29.961,-458.999085,-458.991361,-458.990416,-459.03151,9
73119,OC12COC1CC(=O)C2,2.9014,67.58,-0.2446,-0.0225,0.2221,0.135238,30.335,-458.971726,-458.96381,-458.962866,-459.004389,9
73120,CC12CCC1CC1CC21,0.2301,87.5,-0.2566,0.0822,0.3388,0.208049,33.343,-351.150962,-351.14298,-351.142036,-351.182789,9
73121,CC12CCC1CC1OC21,1.7654,80.54,-0.2516,0.0891,0.3407,0.183979,31.722,-387.081969,-387.074219,-387.073275,-387.113654,9
73122,CC12CCC1CN1CC21,1.5279,83.85,-0.2229,0.0807,0.3036,0.196525,32.345,-367.186557,-367.178749,-367.177805,-367.218256,9
73123,CC12CCC1OC1CC21,1.4179,80.35,-0.2266,0.0834,0.31,0.183696,32.003,-387.071393,-387.06362,-387.062676,-387.103147,9
73124,CC12COC1CC1CC21,1.7916,80.52,-0.2431,0.0818,0.3248,0.184466,31.493,-387.077035,-387.069378,-387.068434,-387.108599,9
73125,CC12COC1CC1CN21,0.8032,77.23,-0.2281,0.078,0.3061,0.172542,30.701,-403.1151,-403.107602,-403.106658,-403.146499,9
73126,CC12COC1CC1NC21,3.121,77.4,-0.2329,0.0715,0.3044,0.172876,30.754,-403.117898,-403.110297,-403.109352,-403.14957,9
73127,CC12COC1CC1OC21,2.8976,73.51,-0.24,0.0778,0.3178,0.160084,29.998,-423.00301,-422.995486,-422.994542,-423.034658,9
73128,CC12COC1CN1CC21,1.7253,76.97,-0.227,0.0742,0.3013,0.172734,30.585,-403.112134,-403.104608,-403.103664,-403.143621,9
73129,CC12OCC1CC1CC21,1.7666,80.37,-0.2402,0.0761,0.3164,0.184067,31.728,-387.078804,-387.071023,-387.070079,-387.110659,9
73130,CC12OCC1CC1NC21,2.6715,77.25,-0.2264,0.0721,0.2985,0.172869,30.829,-403.119961,-403.112406,-403.111462,-403.151483,9
73131,CC12OCC1CC1OC21,3.0064,73.39,-0.2371,0.0728,0.31,0.160102,30.042,-423.004659,-422.997186,-422.996242,-423.036162,9
73132,CC12OCC1CN1CC21,1.343,76.82,-0.2278,0.0667,0.2945,0.172358,30.804,-403.113134,-403.105474,-403.10453,-403.144974,9
73133,CC12OCC1OC1CC21,1.2765,73.49,-0.237,0.0704,0.3074,0.159684,30.376,-422.997981,-422.99041,-422.989466,-423.029738,9
73134,OC12CCC1CC1CC21,1.473,80.24,-0.244,0.079,0.3231,0.18448,32.183,-387.078777,-387.071097,-387.070153,-387.110317,9
73135,OC12CCC1CC1NC21,2.4118,77.19,-0.2347,0.0696,0.3043,0.173109,31.374,-403.123142,-403.115575,-403.114631,-403.154631,9
73136,OC12CCC1CC1OC21,0.8651,73.36,-0.2483,0.0728,0.3212,0.160217,30.668,-423.007957,-423.00043,-422.999486,-423.039456,9
73137,OC12CCC1CN1CC21,0.765,76.68,-0.2304,0.0763,0.3067,0.1728,31.243,-403.114003,-403.106467,-403.105522,-403.145467,9
73138,OC12CCC1OC1CC21,1.0408,73.15,-0.2297,0.0762,0.3059,0.160127,30.822,-422.997806,-422.990356,-422.989412,-423.029215,9
73139,OC12COC1CC1CC21,2.3725,73.36,-0.2463,0.0682,0.3144,0.160836,30.356,-423.002718,-422.995353,-422.994409,-423.034001,9
73140,OC12COC1CC1NC21,3.7711,70.25,-0.2358,0.0578,0.2936,0.149093,29.687,-439.042271,-439.034929,-439.033985,-439.073689,9
73141,OC12COC1CC1OC21,3.3065,66.4,-0.2433,0.0522,0.2954,0.136279,28.935,-458.926576,-458.9193,-458.918356,-458.957993,9
73142,OC12COC1CN1CC21,1.0286,69.91,-0.2345,0.0608,0.2953,0.149123,29.415,-439.03734,-439.030124,-439.029179,-439.068522,9
73143,CC12CCC1CC21CC1,0.1738,89.09,-0.2513,0.0888,0.3401,0.20601,34.852,-351.123426,-351.114735,-351.113791,-351.15673,9
73144,CC12CCC1CC21CO1,1.6611,81.72,-0.2527,0.0743,0.327,0.181907,33.319,-387.049963,-387.041445,-387.040501,-387.083167,9
73145,CC12CCC1OC21CC1,1.6583,82.12,-0.2215,0.0773,0.2988,0.181722,33.574,-387.048985,-387.040513,-387.039568,-387.081787,9
73146,CC12CCN1CC21CO1,2.2932,78.21,-0.2166,0.0686,0.2852,0.17028,32.385,-403.085392,-403.077039,-403.076095,-403.11842,9
73147,CC12COC1CC21CC1,1.8058,81.94,-0.2378,0.071,0.3088,0.182212,33.179,-387.045798,-387.037392,-387.036448,-387.07854,9
73148,CC12COC1CC21CN1,2.0032,78.29,-0.2418,0.0612,0.303,0.170994,32.277,-403.087405,-403.079151,-403.078206,-403.120038,9
73149,CC12COC1CC21CO1,0.781,74.67,-0.2482,0.0597,0.3079,0.158104,31.63,-422.971545,-422.963313,-422.962369,-423.004274,9
73150,CC12OCC1CC21CC1,1.5762,82.24,-0.2341,0.0756,0.3096,0.182132,33.255,-387.049843,-387.0414,-387.040456,-387.082755,9
73151,CC12OCC1CC21CN1,1.1736,78.55,-0.2322,0.0677,0.2999,0.170952,32.355,-403.091401,-403.083114,-403.08217,-403.124135,9
73152,CC12OCC1CC21CO1,1.6357,74.89,-0.2391,0.059,0.2981,0.15807,31.706,-422.974855,-422.9666,-422.965656,-423.007654,9
73153,CC12OCC1NC21CC1,2.267,78.8,-0.2167,0.0759,0.2926,0.170563,32.79,-403.088182,-403.079849,-403.078905,-403.120858,9
73154,CC12OCC1OC21CC1,1.2976,75.28,-0.2303,0.0638,0.2941,0.157834,31.934,-422.971944,-422.963741,-422.962797,-423.004464,9
73155,OC12CCC1CC21CC1,1.2891,82.12,-0.2353,0.0808,0.3161,0.182812,33.459,-387.052826,-387.044547,-387.043603,-387.085479,9
73156,OC12CCC1CC21CN1,0.8156,78.36,-0.2396,0.0638,0.3034,0.171666,32.527,-403.094557,-403.086427,-403.085482,-403.127072,9
73157,OC12CCC1CC21CO1,1.8766,74.96,-0.2408,0.0659,0.3067,0.158928,31.631,-422.97966,-422.971705,-422.970761,-423.012116,9
73158,OC12CCC1OC21CC1,0.571,75.22,-0.2296,0.0687,0.2983,0.158438,32.166,-422.976575,-422.968505,-422.96756,-423.008965,9
73159,OC12COC1CC21CC1,2.4167,75.08,-0.2412,0.0614,0.3025,0.158964,31.785,-422.973136,-422.965148,-422.964204,-423.005395,9
73160,OC12COC1CC21CN1,1.1962,71.41,-0.2472,0.0443,0.2915,0.147729,30.895,-439.01387,-439.006004,-439.00506,-439.046071,9
73161,OC12COC1CC21CO1,1.7915,67.86,-0.2483,0.0515,0.2997,0.135118,29.89,-458.899672,-458.89203,-458.891086,-458.931759,9
73162,CC12CCC1CC2C#C,0.7431,88.3,-0.25,0.0474,0.2974,0.18174,34.939,-349.904217,-349.895328,-349.894384,-349.937514,9
73163,CC12CCC1CC2C#N,4.1755,82.75,-0.2822,0.0274,0.3096,0.171606,32.78,-366.013194,-366.004666,-366.003722,-366.04639,9
73164,CC12CCC1NC2C#N,4.7243,79.48,-0.2425,0.0154,0.258,0.159942,32.324,-382.050419,-382.04198,-382.041036,-382.083397,9
73165,CC12CCC1OC2C#C,1.9201,81.05,-0.2437,0.0197,0.2634,0.157672,33.318,-385.825898,-385.817242,-385.816298,-385.859097,9
73166,CC12CCC1OC2C#N,4.4389,75.55,-0.2684,-0.0018,0.2667,0.147387,31.28,-401.931745,-401.923438,-401.922494,-401.964784,9
73167,CC12CCN1CC2C#N,2.7232,79.06,-0.2308,0.0196,0.2504,0.160094,31.761,-382.048397,-382.040066,-382.039122,-382.081512,9
73168,CC12COC1CC2C#C,1.7685,81.0,-0.2425,0.0407,0.2832,0.157823,33.274,-385.825853,-385.817175,-385.816231,-385.859178,9
73169,CC12COC1CC2C#N,4.2192,75.6,-0.2577,0.0202,0.2779,0.147665,31.123,-401.933744,-401.925443,-401.924499,-401.966888,9
73170,CC12NCC1NC2C#N,5.9361,76.31,-0.2326,0.0194,0.252,0.148478,31.803,-398.088848,-398.080521,-398.079577,-398.121639,9
73171,CC12NCC1OC2C#C,2.816,77.89,-0.2255,0.0232,0.2487,0.146166,32.799,-401.863272,-401.854702,-401.853757,-401.896317,9
73172,CC12NCC1OC2C#N,5.7207,72.49,-0.2419,0.0019,0.2438,0.135857,30.79,-417.969699,-417.96149,-417.960546,-418.002513,9
73173,CC12OCC1CC2C#C,2.0415,81.24,-0.2382,0.0449,0.2831,0.157668,33.358,-385.828617,-385.819899,-385.818955,-385.862061,9
73174,CC12OCC1CC2C#N,5.3575,75.84,-0.2597,0.0242,0.2839,0.147573,31.191,-401.937001,-401.928684,-401.92774,-401.970172,9
73175,CC12OCC1NC2C#C,2.6125,77.92,-0.2313,0.0329,0.2642,0.146187,32.781,-401.8649,-401.856329,-401.855384,-401.897988,9
73176,CC12OCC1NC2C#N,5.928,72.51,-0.2516,0.0118,0.2634,0.135903,30.756,-417.972083,-417.963868,-417.962924,-418.004968,9
73177,CC12OCC1OC2C#C,1.5634,74.14,-0.2445,0.0154,0.2599,0.1337,31.7,-421.747928,-421.739521,-421.738577,-421.7809,9
73178,CC12OCC1OC2C#N,4.9926,68.81,-0.2686,-0.0069,0.2618,0.12336,29.69,-437.852946,-437.844895,-437.843951,-437.88571,9
73179,NC12CCC1NC2C#N,4.3346,75.91,-0.2389,0.0128,0.2517,0.148906,31.992,-398.094545,-398.086137,-398.085193,-398.127669,9
73180,NC12CCC1OC2C#N,4.419,72.04,-0.2558,-0.0042,0.2516,0.13629,30.988,-417.975397,-417.967113,-417.966169,-418.008537,9
73181,NC12COC1CC2C#N,3.7196,72.15,-0.2529,0.018,0.2709,0.136725,30.74,-417.978482,-417.970298,-417.969353,-418.011519,9
73182,OC12CCC1CC2C#C,0.7276,81.08,-0.2402,0.0431,0.2833,0.157923,33.931,-385.831176,-385.822447,-385.821503,-385.864546,9
73183,OC12CCC1CC2C#N,3.0919,75.72,-0.266,0.0238,0.2898,0.147841,31.727,-401.939832,-401.931505,-401.93056,-401.972968,9
73184,OC12CCC1NC2C#N,4.894,72.34,-0.2421,0.0135,0.2556,0.136209,31.224,-417.976024,-417.967796,-417.966851,-418.008962,9
73185,OC12CCC1OC2C#C,2.4569,73.92,-0.2408,0.0152,0.256,0.133799,32.342,-421.750848,-421.742326,-421.741382,-421.784062,9
73186,OC12CCC1OC2C#N,3.8321,68.59,-0.2658,-0.0057,0.2601,0.123412,30.33,-437.856534,-437.848308,-437.847364,-437.889718,9
73187,OC12COC1CC2C#C,1.8489,73.84,-0.2475,0.0336,0.2811,0.134008,32.248,-421.7504,-421.741917,-421.740973,-421.78356,9
73188,OC12COC1CC2C#N,2.8641,68.67,-0.2642,0.0143,0.2785,0.123808,30.098,-437.857882,-437.84977,-437.848826,-437.890891,9
73189,CC12CCC1CC2C=O,2.8989,82.77,-0.2392,-0.0252,0.2139,0.181772,33.725,-387.078569,-387.069654,-387.06871,-387.112835,9
73190,CC12CCC1CN2C=O,4.3844,80.77,-0.2352,0.028,0.2632,0.17104,32.58,-403.15286,-403.144155,-403.143211,-403.186697,9
73191,CC12CCC1OC2C=O,3.7166,75.51,-0.2436,-0.0289,0.2147,0.157477,32.121,-423.00209,-422.99341,-422.992465,-423.036016,9
73192,CC12COC1CC2C=O,2.8732,75.3,-0.2427,-0.0267,0.216,0.157807,31.999,-423.00252,-422.993885,-422.992941,-423.036196,9
73193,CC12COC1CN2C=O,3.9648,73.75,-0.2442,0.019,0.2632,0.147091,30.927,-439.071891,-439.063464,-439.06252,-439.105467,9
73194,CC12NCC1OC2C=O,3.8957,71.78,-0.2315,-0.0252,0.2063,0.146211,31.638,-439.043946,-439.035413,-439.034469,-439.077362,9
73195,CC12OCC1CC2C=O,3.3022,75.08,-0.2432,-0.0173,0.2259,0.157865,32.004,-423.008615,-423.000017,-422.999073,-423.042177,9
73196,CC12OCC1NC2C=O,4.2154,72.07,-0.2366,-0.0259,0.2107,0.146127,31.722,-439.045476,-439.036883,-439.035939,-439.079168,9
73197,CC12OCC1OC2C=O,3.347,68.29,-0.2504,-0.0357,0.2147,0.133534,30.68,-458.927153,-458.918729,-458.917785,-458.960605,9
73198,OC12CCC1CC2C=O,1.6338,75.06,-0.2433,-0.0256,0.2177,0.157916,32.617,-423.0072,-422.998538,-422.997594,-423.04083,9
73199,OC12CCC1NC2C=O,1.8426,72.15,-0.2367,-0.03,0.2067,0.146177,32.253,-439.046856,-439.038153,-439.037209,-439.08099,9
73200,OC12CCC1OC2C=O,3.823,68.43,-0.2461,-0.0312,0.2149,0.134007,30.89,-458.927837,-458.919522,-458.918578,-458.961139,9
73201,OC12COC1CC2C=O,2.1048,68.05,-0.2486,-0.0338,0.2148,0.134048,30.934,-458.927407,-458.919009,-458.918064,-458.960822,9
73202,CC12CC=CCC1CO2,1.7132,82.28,-0.2359,0.0233,0.2592,0.183722,32.453,-387.097002,-387.088829,-387.087885,-387.129423,9
73203,CC12CCC1CC=CC2,0.221,89.22,-0.2361,0.0259,0.262,0.207536,34.058,-351.168173,-351.159727,-351.158782,-351.201046,9
73204,CC12CCC1CN=CO2,2.344,78.75,-0.2432,0.0337,0.2769,0.172343,31.539,-403.161287,-403.153238,-403.152294,-403.193749,9
73205,CC12CCC1OC=NC2,2.2664,78.33,-0.2435,0.0314,0.2749,0.172709,31.333,-403.156273,-403.148308,-403.147363,-403.188615,9
73206,CC12CN=COC1CN2,0.9533,74.44,-0.2287,0.0172,0.2459,0.161213,30.696,-419.196627,-419.188656,-419.187712,-419.229472,9
73207,CC12CN=COC1CO2,2.3575,71.26,-0.2434,0.0203,0.2637,0.14852,29.816,-439.080898,-439.073053,-439.072109,-439.113517,9
73208,CC12CNC1CN=CO2,3.2563,75.6,-0.2266,0.0357,0.2622,0.161123,30.678,-419.200131,-419.192248,-419.191303,-419.232428,9
73209,CC12COC1CC=CC2,1.6479,82.09,-0.2392,0.0175,0.2567,0.183865,32.309,-387.089395,-387.081166,-387.080222,-387.122454,9
73210,CC12COC1CN=CO2,2.7224,71.72,-0.2447,0.0234,0.268,0.14845,29.752,-439.081637,-439.073786,-439.072842,-439.11438,9
73211,OC12CCC1CC=CC2,1.085,82.15,-0.2389,0.0223,0.2612,0.183874,32.976,-387.096683,-387.088472,-387.087528,-387.129393,9
73212,OC12CCC1OC=NC2,1.9763,71.34,-0.2411,0.0272,0.2683,0.148794,30.335,-439.082153,-439.074357,-439.073413,-439.114459,9
73213,OC12COC1CC=CC2,2.2027,75.18,-0.2445,0.0072,0.2517,0.160187,31.185,-423.016888,-423.008958,-423.008013,-423.049423,9
73214,CC12CCC1CCC2=O,2.7494,81.24,-0.2313,-0.0144,0.2169,0.183286,33.034,-387.123147,-387.11468,-387.113736,-387.156196,9
73215,CC12CCC1CNC2=O,3.5836,78.34,-0.2341,0.035,0.2691,0.172877,32.154,-403.195052,-403.186759,-403.185815,-403.227763,9
73216,CC12CCC1COC2=N,2.9214,79.15,-0.2531,0.0283,0.2813,0.172596,31.822,-403.168019,-403.159852,-403.158908,-403.200615,9
73217,CC12CCC1COC2=O,4.2257,74.14,-0.2581,0.0131,0.2712,0.160409,30.889,-423.070217,-423.062159,-423.061215,-423.102792,9
73218,CC12CCC1OCC2=O,1.9352,74.35,-0.2371,-0.0271,0.21,0.159055,31.572,-423.041305,-423.033017,-423.032073,-423.07435,9
73219,CC12COC1CCC2=O,1.6391,74.26,-0.2406,-0.0229,0.2177,0.159399,31.36,-423.04727,-423.039038,-423.038093,-423.080042,9
73220,CC12COC1CNC2=O,2.7124,71.3,-0.243,0.0259,0.269,0.149124,30.418,-439.116951,-439.108929,-439.107985,-439.149466,9
73221,CC12COC1COC2=N,2.0803,72.1,-0.2614,0.0182,0.2796,0.148733,30.11,-439.089649,-439.081708,-439.080764,-439.122186,9
73222,CC12COC1COC2=O,3.4344,67.16,-0.2666,0.0028,0.2693,0.136582,29.158,-458.990925,-458.983132,-458.982187,-459.023314,9
73223,CC12NCC1COC2=O,4.8916,70.7,-0.234,0.0122,0.2462,0.149144,30.208,-439.107176,-439.09922,-439.098276,-439.139695,9
73224,CC12NCC1NCC2=O,2.922,74.37,-0.2061,-0.0167,0.1895,0.160548,31.978,-419.199372,-419.191031,-419.190087,-419.232208,9
73225,CC12NCC1OCC2=O,2.7258,71.21,-0.2237,-0.0244,0.1993,0.147638,31.053,-439.079315,-439.07108,-439.070135,-439.11214,9
73226,CC12OCC1CCC2=O,3.6391,74.38,-0.2296,-0.027,0.2026,0.159379,31.458,-423.045394,-423.037173,-423.036229,-423.078102,9
73227,CC12OCC1CNC2=O,4.8235,71.41,-0.2295,0.0185,0.248,0.148931,30.545,-439.115048,-439.106995,-439.106051,-439.147593,9
73228,CC12OCC1COC2=N,3.9087,72.47,-0.2525,0.0107,0.2632,0.14854,30.246,-439.088273,-439.080307,-439.079363,-439.120816,9
73229,CC12OCC1COC2=O,4.9908,67.32,-0.25,-0.0031,0.2469,0.136375,29.334,-458.988968,-458.981114,-458.98017,-459.021463,9
73230,CC12OCC1NCC2=O,3.2162,70.88,-0.218,-0.0314,0.1866,0.148086,30.879,-439.081848,-439.073724,-439.072779,-439.114471,9
73231,CC12OCC1OCC2=O,2.4085,67.71,-0.2365,-0.0391,0.1975,0.135085,30.028,-458.960895,-458.952842,-458.951898,-458.99358,9
73232,NC12CNC1COC2=N,3.0258,72.55,-0.2375,0.0227,0.2602,0.150655,30.526,-435.253305,-435.245537,-435.244593,-435.285381,9
73233,NC12CNC1COC2=O,4.7357,67.55,-0.2441,0.0077,0.2519,0.138439,29.615,-455.154249,-455.1466,-455.145656,-455.18625,9
73234,NC12COC1CNC2=O,1.8539,67.92,-0.2443,0.0204,0.2647,0.138382,29.871,-455.162217,-455.154471,-455.153526,-455.19434,9
73235,NC12COC1COC2=N,1.2925,68.74,-0.2462,0.0134,0.2596,0.137954,29.615,-455.134959,-455.127273,-455.126329,-455.16711,9
73236,NC12COC1COC2=O,3.032,63.82,-0.2566,-0.002,0.2546,0.125757,28.677,-475.035384,-475.027834,-475.02689,-475.067435,9
73237,OC12CCC1CCC2=O,2.5626,74.31,-0.2466,-0.0284,0.2182,0.159942,31.508,-423.050922,-423.042938,-423.041994,-423.083397,9
73238,OC12CCC1CNC2=O,3.1861,71.31,-0.2425,0.0204,0.2629,0.14962,30.621,-439.122138,-439.114305,-439.11336,-439.154395,9
73239,OC12CCC1COC2=N,2.2061,72.11,-0.2639,0.0145,0.2784,0.14915,30.474,-439.095565,-439.087773,-439.086829,-439.127838,9
73240,OC12CCC1COC2=O,3.2178,67.17,-0.2628,-0.0004,0.2625,0.136945,29.55,-458.995591,-458.987913,-458.986969,-459.027795,9
73241,OC12CCC1NCC2=O,1.276,70.68,-0.2238,-0.0339,0.19,0.14875,30.883,-439.08675,-439.07888,-439.077935,-439.119139,9
73242,OC12CCC1OCC2=O,1.6902,67.37,-0.246,-0.0413,0.2046,0.135636,30.154,-458.965508,-458.957663,-458.956719,-458.998013,9
73243,OC12CNC1CNC2=O,3.0788,68.1,-0.2367,0.0193,0.2561,0.138417,29.854,-455.161279,-455.153617,-455.152673,-455.193309,9
73244,OC12CNC1COC2=N,2.2085,68.93,-0.2401,0.0125,0.2526,0.137923,29.684,-455.134612,-455.126985,-455.126041,-455.16669,9
73245,OC12CNC1COC2=O,3.6231,63.98,-0.2472,-0.0027,0.2446,0.125734,28.752,-475.034154,-475.026648,-475.025704,-475.066153,9
73246,OC12COC1CCC2=O,1.3882,67.41,-0.255,-0.0384,0.2166,0.136285,29.665,-458.973711,-458.966083,-458.965139,-459.005731,9
73247,OC12COC1CNC2=O,2.4143,64.38,-0.2542,0.0095,0.2638,0.125838,28.824,-475.042551,-475.035038,-475.034093,-475.074525,9
73248,OC12COC1COC2=N,1.4543,65.22,-0.2658,0.0031,0.2689,0.125303,28.678,-475.015747,-475.00826,-475.007316,-475.047774,9
73249,OC12COC1COC2=O,1.9362,60.33,-0.2724,-0.0128,0.2596,0.113074,27.773,-494.914697,-494.907314,-494.906369,-494.946688,9
73250,CC12CCC1CCC=C2,0.2492,90.63,-0.2345,0.0314,0.266,0.208131,33.901,-351.172098,-351.163826,-351.162882,-351.204304,9
73251,CC12CCC1COC=N2,1.9321,79.19,-0.2395,0.0283,0.2677,0.172725,31.371,-403.160181,-403.152242,-403.151298,-403.192334,9
73252,CC12CCC1OCC=C2,1.1467,83.6,-0.2367,0.0228,0.2596,0.183989,32.48,-387.091143,-387.083074,-387.08213,-387.123225,9
73253,CC12CNC1COC=N2,1.6656,75.15,-0.2211,0.0198,0.2408,0.161711,30.566,-419.193979,-419.186195,-419.18525,-419.226095,9
73254,CC12COC1CCC=C2,1.4512,83.37,-0.2381,0.0221,0.2602,0.184199,32.234,-387.096536,-387.088429,-387.087485,-387.128851,9
73255,CC12COC1COC=N2,1.7231,72.21,-0.2502,0.0197,0.2699,0.148929,29.584,-439.08136,-439.073661,-439.072716,-439.113463,9
73256,CC12OCC1CCC=C2,1.9287,83.17,-0.2376,0.0155,0.2532,0.18411,32.341,-387.094618,-387.086507,-387.085563,-387.127031,9
73257,CC12OCC1OCC=C2,1.9308,76.5,-0.2453,0.006,0.2513,0.159578,31.011,-423.011612,-423.003646,-423.002701,-423.044008,9
73258,OC12CCC1CCC=C2,1.1518,83.47,-0.2412,0.0195,0.2606,0.184135,32.955,-387.095592,-387.087468,-387.086523,-387.127826,9
73259,OC12CCC1OCC=C2,1.6456,76.24,-0.2299,0.0076,0.2376,0.16043,31.291,-423.019143,-423.011388,-423.010444,-423.050913,9
73260,OC12COC1CCC=C2,2.321,76.27,-0.2439,0.0069,0.2508,0.160555,31.109,-423.023584,-423.01576,-423.014816,-423.055594,9
73261,CC12CCC1CCCC2,0.1414,91.43,-0.2687,0.0799,0.3487,0.231966,35.337,-352.375832,-352.367314,-352.36637,-352.408179,9
73262,CC12CCC1CCCO2,1.2159,84.82,-0.2372,0.0803,0.3175,0.207572,34.111,-388.300446,-388.292085,-388.291141,-388.332718,9
73263,CC12CCC1CCOC2,1.273,84.61,-0.2398,0.0819,0.3217,0.208241,33.625,-388.292607,-388.284387,-388.283443,-388.324777,9
73264,CC12CCC1COCC2,1.2603,84.7,-0.241,0.0809,0.3219,0.208139,33.646,-388.294264,-388.286031,-388.285087,-388.326435,9
73265,CC12CCC1COCO2,1.8365,77.66,-0.2534,0.0797,0.3331,0.183987,32.239,-424.225129,-424.217111,-424.216167,-424.257164,9
73266,CC12CCC1OCCC2,1.2384,84.93,-0.2363,0.0835,0.3198,0.20779,33.864,-388.296282,-388.288014,-388.28707,-388.328468,9
73267,CC12CCC1OCCO2,0.2448,77.8,-0.2289,0.0807,0.3096,0.183775,32.551,-424.218853,-424.21079,-424.209846,-424.25087,9
73268,CC12CCC1OCOC2,1.0863,77.28,-0.2364,0.0869,0.3234,0.18379,32.42,-424.21779,-424.209505,-424.208561,-424.250402,9
73269,CC12CCCCC1CO2,1.6316,84.25,-0.2379,0.0792,0.3171,0.207949,33.773,-388.300888,-388.292474,-388.29153,-388.333615,9
73270,CC12CCCOC1CO2,1.6718,77.76,-0.2436,0.084,0.3276,0.183591,32.427,-424.221407,-424.213206,-424.212261,-424.253849,9
73271,CC12CCOCC1CO2,0.9734,77.3,-0.2402,0.0746,0.3147,0.18419,32.085,-424.21801,-424.209897,-424.208953,-424.25048,9
73272,CC12COC1CCCC2,1.6869,84.34,-0.2388,0.0786,0.3174,0.208065,33.668,-388.299077,-388.290696,-388.289752,-388.331618,9
73273,CC12COC1CCCO2,1.7945,77.8,-0.2427,0.0762,0.3189,0.183632,32.419,-424.222351,-424.214128,-424.213184,-424.254791,9
73274,CC12COC1CCOC2,0.9417,77.46,-0.2389,0.0815,0.3204,0.184368,31.962,-424.216331,-424.20825,-424.207306,-424.248654,9
73275,CC12COC1COCC2,2.5919,77.63,-0.2399,0.0747,0.3146,0.184077,32.016,-424.214926,-424.206812,-424.205868,-424.247305,9
73276,CC12COC1COCO2,2.5338,70.65,-0.2515,0.0687,0.3202,0.159913,30.56,-460.14405,-460.136134,-460.135189,-460.176391,9
73277,CC12COCCC1CO2,2.5457,77.45,-0.2357,0.077,0.3127,0.183935,32.173,-424.217147,-424.208919,-424.207975,-424.249974,9
73278,CC12COCOC1CO2,2.3676,70.48,-0.2494,0.0748,0.3242,0.15993,30.613,-460.143229,-460.135278,-460.134333,-460.175707,9
73279,OC12CCC1CCCC2,1.2079,84.44,-0.2494,0.0769,0.3263,0.208334,34.194,-388.305662,-388.297411,-388.296467,-388.337787,9
73280,OC12CCC1CCOC2,1.4252,77.51,-0.2405,0.0774,0.3179,0.184343,32.637,-424.22119,-424.213123,-424.212179,-424.253262,9
73281,OC12CCC1COCC2,1.5309,77.72,-0.2394,0.0758,0.3151,0.184376,32.584,-424.223485,-424.215475,-424.21453,-424.255507,9
73282,OC12CCC1OCCC2,1.9689,77.96,-0.2398,0.0757,0.3155,0.183898,32.886,-424.223805,-424.215716,-424.214771,-424.255869,9
73283,OC12CCC1OCOC2,2.6426,70.09,-0.252,0.0704,0.3224,0.160653,30.954,-460.145558,-460.137817,-460.136873,-460.177372,9
73284,OC12COC1CCCC2,2.1616,77.42,-0.2414,0.0688,0.3101,0.184287,32.607,-424.226491,-424.218337,-424.217393,-424.258837,9
73285,OC12COC1CCOC2,1.0166,70.32,-0.2398,0.0715,0.3114,0.160737,30.795,-460.142903,-460.135118,-460.134173,-460.174948,9
73286,OC12COC1COCC2,2.6848,70.76,-0.2417,0.0622,0.3039,0.16031,30.952,-460.141776,-460.133906,-460.132962,-460.173914,9
73287,CC12CCC3(C)C1CC23,0.1184,89.61,-0.2717,0.0958,0.3675,0.207056,34.114,-351.135607,-351.127404,-351.12646,-351.16747,9
73288,CC12CCC3(C)C1OC23,1.8976,82.04,-0.2288,0.0808,0.3096,0.182644,32.935,-387.051335,-387.043303,-387.042359,-387.083068,9
73289,CC12CCC3(O)C1CC23,1.4097,81.99,-0.251,0.0784,0.3294,0.183557,32.917,-387.063373,-387.055462,-387.054518,-387.09495,9
73290,CC12CCC3(O)C1OC23,1.6137,74.28,-0.2393,0.0711,0.3104,0.159525,31.29,-422.979425,-422.971871,-422.970927,-423.010753,9
73291,CC12COC3(C)C1CC23,1.3675,82.25,-0.2318,0.0911,0.3229,0.182836,32.748,-387.061353,-387.053348,-387.052404,-387.093105,9
73292,CC12COC3(C)C1NC23,0.1903,78.74,-0.2338,0.0824,0.3162,0.1715,31.981,-403.095416,-403.087552,-403.086607,-403.127046,9
73293,CC12COC3(C)C1OC23,1.2341,74.91,-0.2363,0.0756,0.3119,0.158496,31.509,-422.973034,-422.965237,-422.964293,-423.004606,9
73294,CC12OCC3(O)C1CC23,1.2649,74.73,-0.2366,0.0653,0.3019,0.15942,31.483,-422.986092,-422.978412,-422.977468,-423.017521,9
73295,CC12OCC3(O)C1NC23,2.1003,71.23,-0.2305,0.0548,0.2853,0.148112,30.702,-439.018711,-439.01117,-439.010225,-439.050032,9
73296,CC12OCC3(O)C1OC23,0.1807,67.32,-0.2448,0.058,0.3028,0.135202,29.997,-458.897903,-458.890532,-458.889588,-458.929114,9
73297,OC12CCC3(O)C1CC23,1.6987,74.56,-0.252,0.076,0.3281,0.160051,31.698,-422.98982,-422.982217,-422.981273,-423.021098,9
73298,OC12CCC3(O)C1NC23,2.4271,70.62,-0.235,0.0656,0.3006,0.149158,30.46,-439.027559,-439.020278,-439.019334,-439.058615,9
73299,OC12CCC3(O)C1OC23,0.2751,66.65,-0.2452,0.0612,0.3064,0.13616,29.846,-458.905525,-458.898377,-458.897433,-458.936506,9
73300,CC12CC3C1C3(O)CC2,1.1634,81.3,-0.2428,0.0779,0.3206,0.183308,33.398,-387.075829,-387.067759,-387.066815,-387.107557,9
73301,CC12CC3C1C3(O)CO2,1.7805,74.32,-0.2358,0.0644,0.3002,0.159018,32.019,-422.997423,-422.989548,-422.988604,-423.029054,9
73302,CC12CCC3(C)CC1C23,0.1854,88.91,-0.2446,0.0913,0.3358,0.206962,34.508,-351.15409,-351.14574,-351.144796,-351.186067,9
73303,CC12CCC3(C)CN1C23,1.6895,85.22,-0.2183,0.0838,0.3022,0.195255,33.713,-367.193714,-367.185489,-367.184544,-367.225604,9
73304,CC12CCC3(C)OC1C23,1.6163,81.53,-0.2173,0.0909,0.3083,0.182571,33.27,-387.075676,-387.067472,-387.066528,-387.107625,9
73305,CC12CCC3(O)C(O1)C23,0.5389,73.86,-0.2153,0.0702,0.2855,0.158963,32.117,-422.996367,-422.988478,-422.987534,-423.028015,9
73306,CC12CCC3(O)CC1C23,1.1583,81.45,-0.24,0.0754,0.3155,0.18323,33.453,-387.079208,-387.071077,-387.070133,-387.111021,9
73307,CC12CCC3(O)CN1C23,2.3523,77.84,-0.2172,0.0674,0.2846,0.171459,32.689,-403.117966,-403.109929,-403.108985,-403.149736,9
73308,CC12COC3(C)CC1C23,1.5073,81.83,-0.2327,0.0948,0.3275,0.182754,33.103,-387.07756,-387.069399,-387.068455,-387.109465,9
73309,CC12COC3(C)CN1C23,0.6671,78.1,-0.2278,0.0847,0.3125,0.171019,32.324,-403.115302,-403.107264,-403.10632,-403.147119,9
73310,CC12OCC3(C)CC1C23,1.5172,81.77,-0.221,0.0901,0.3111,0.182797,33.034,-387.074914,-387.06679,-387.065846,-387.106766,9
73311,CC12OCC3(C)OC1C23,2.156,74.58,-0.2112,0.0812,0.2924,0.158286,31.784,-422.991779,-422.983816,-422.982872,-423.023578,9
73312,CC12OCC3(O)CC1C23,2.2176,74.46,-0.226,0.0678,0.2938,0.159146,31.889,-422.999171,-422.991345,-422.990401,-423.030753,9
73313,OC12CCC3(O)CC1C23,2.3853,73.97,-0.2427,0.0735,0.3162,0.159505,32.368,-423.000757,-422.992888,-422.991944,-423.032346,9
73314,CC12CCC34CC(C13)C24,0.2024,86.56,-0.2618,0.0882,0.35,0.184387,30.458,-349.884869,-349.877722,-349.876778,-349.915777,9
73315,CC12CCC34CC(C13)N24,1.5474,82.83,-0.2242,0.0832,0.3074,0.172574,29.84,-365.927049,-365.919972,-365.919028,-365.957919,9
73316,CC12CCC34CN(C13)C24,1.9119,82.63,-0.2202,0.0846,0.3047,0.172584,29.811,-365.912136,-365.905049,-365.904105,-365.943041,9
73317,CC12CCC34OC(C13)C24,2.2327,78.13,-0.2261,0.0695,0.2955,0.159861,29.465,-385.789267,-385.782286,-385.781342,-385.820069,9
73318,CC12COC34CC(C13)C24,1.545,78.8,-0.2286,0.0768,0.3055,0.160086,29.171,-385.796175,-385.789263,-385.788318,-385.826913,9
73319,CC12COC34CN(C13)C24,1.117,75.06,-0.2384,0.071,0.3094,0.148207,28.516,-401.823769,-401.81691,-401.815966,-401.854516,9
73320,CC12OCC34CC(C13)C24,1.4126,79.28,-0.2357,0.0831,0.3188,0.160431,28.981,-385.803782,-385.796916,-385.795972,-385.834474,9
73321,CC12OCC34CN(C13)C24,1.2596,75.53,-0.2303,0.0785,0.3089,0.148442,28.388,-401.828127,-401.821317,-401.820373,-401.858808,9
73322,CC12OCC34OC(C13)C24,1.3324,71.08,-0.2335,0.058,0.2915,0.135657,28.097,-421.704675,-421.697938,-421.696994,-421.735296,9
73323,OC12CCC34CC(C13)C24,1.4777,78.97,-0.2446,0.0748,0.3194,0.16096,29.23,-385.810518,-385.803664,-385.80272,-385.841171,9
73324,OC12CCC34CN(C13)C24,1.463,74.78,-0.2279,0.0647,0.2926,0.149336,28.413,-401.83852,-401.83185,-401.830906,-401.869026,9
73325,OC12CCC34OC(C13)C24,2.5079,70.65,-0.2266,0.0641,0.2907,0.136301,28.265,-421.713992,-421.707298,-421.706354,-421.744543,9
73326,OC12COC34CC(C13)C24,2.1844,71.08,-0.2307,0.0598,0.2905,0.136752,27.884,-421.72204,-421.715478,-421.714534,-421.752448,9
73327,OC12COC34CN(C13)C24,0.5661,67.35,-0.2445,0.0516,0.2961,0.124899,27.153,-437.749444,-437.742981,-437.742037,-437.779805,9
73328,CC12CCC3=CCC1C23,0.6343,88.09,-0.2181,0.0004,0.2184,0.184947,31.083,-349.925609,-349.918229,-349.917285,-349.95675,9
73329,CC12COC3=NCC1C23,3.4573,75.49,-0.2449,-0.0238,0.2211,0.149138,28.739,-401.891996,-401.884952,-401.884008,-401.922996,9
73330,CC12COC3=NCC1N23,3.6581,71.66,-0.249,-0.0234,0.2256,0.137756,27.639,-417.945615,-417.938727,-417.937783,-417.97656,9
73331,CC12OCC3=CCC1C23,0.8797,81.03,-0.2169,-0.0181,0.1988,0.160574,29.77,-385.839717,-385.832499,-385.831554,-385.870799,9
73332,OC12CCC3=CCC1C23,1.5771,80.6,-0.222,-0.0022,0.2198,0.161187,30.03,-385.849846,-385.842726,-385.841782,-385.88075,9
73333,OC12COC3=NCC1C23,2.7477,68.16,-0.2472,-0.0297,0.2175,0.125382,27.558,-437.813789,-437.807089,-437.806145,-437.84444,9
73334,CC12CCC3C(C13)C2=O,3.3897,78.5,-0.2288,0.0051,0.2339,0.160441,30.536,-385.904563,-385.896888,-385.895944,-385.936391,9
73335,CC12CCC3C(N13)C2=O,2.754,75.15,-0.2382,-0.0141,0.2241,0.148796,29.642,-401.94884,-401.941299,-401.940355,-401.980566,9
73336,CC12CCC3C1N3C2=O,4.27,74.34,-0.2342,0.001,0.2352,0.148729,29.718,-401.950182,-401.942624,-401.941679,-401.981917,9
73337,CC12CCN3C(C13)C2=O,2.5511,74.93,-0.2272,-0.0087,0.2185,0.148594,29.631,-401.938426,-401.930889,-401.929945,-401.97016,9
73338,CC12COC3C(C13)C2=O,3.25,71.38,-0.2391,-0.0019,0.2372,0.136224,29.04,-421.82028,-421.812863,-421.811919,-421.851931,9
73339,CC12OCC3C(C13)C2=O,3.721,71.77,-0.2249,-0.0052,0.2198,0.136187,29.091,-421.823243,-421.815805,-421.814861,-421.854907,9
73340,CC12OCC3C1N3C2=N,2.7242,72.78,-0.2453,0.0084,0.2537,0.136728,29.068,-417.968799,-417.961423,-417.960479,-418.000306,9
73341,CC12OCC3C1N3C2=O,3.7633,67.69,-0.2384,-0.0116,0.2268,0.124351,28.304,-437.866124,-437.858794,-437.85785,-437.897715,9
73342,OC12CCC3C(C13)C2=O,3.0335,71.22,-0.2413,-0.0013,0.24,0.137054,29.153,-421.829794,-421.822539,-421.821595,-421.861169,9
73343,OC12CCC3C1N3C2=N,2.1186,72.38,-0.2479,0.0101,0.258,0.137453,29.326,-417.976785,-417.969433,-417.968489,-418.008251,9
73344,OC12CCC3C1N3C2=O,3.212,67.23,-0.2432,-0.0083,0.235,0.124996,28.586,-437.873498,-437.86616,-437.865215,-437.905131,9
73345,OC12CCN3C(C13)C2=O,1.586,67.75,-0.2362,-0.0155,0.2208,0.125124,28.29,-437.862589,-437.855445,-437.854501,-437.893903,9
73346,OC12COC3C(C13)C2=O,2.3877,64.26,-0.2517,-0.0094,0.2424,0.112761,27.651,-457.74397,-457.736981,-457.736037,-457.775156,9
73347,CC12CCC3C(C=C1)C23,0.2755,85.35,-0.2198,0.0205,0.2404,0.185287,31.023,-349.967285,-349.960035,-349.959091,-349.998236,9
73348,CC12CCN3C(C=C1)C23,1.5535,81.63,-0.2161,0.0041,0.2202,0.173522,30.14,-366.003619,-365.996497,-365.995553,-366.03449,9
73349,CC12COC3C(C=C1)C23,1.4294,78.24,-0.214,0.0159,0.2299,0.161196,29.45,-385.883626,-385.876611,-385.875667,-385.914453,9
73350,CC12OCC3C(C=C1)C23,1.4146,78.1,-0.2267,0.009,0.2357,0.161298,29.497,-385.88996,-385.882958,-385.882014,-385.920756,9
73351,OC12CCC3C(C=C1)C23,1.2877,77.94,-0.2282,0.0134,0.2416,0.161436,30.014,-385.891883,-385.884762,-385.883817,-385.922836,9
73352,OC12CCN3C(C=C1)C23,2.3876,74.24,-0.2207,-0.0031,0.2177,0.149695,29.11,-401.927046,-401.920084,-401.919139,-401.95786,9
73353,OC12COC3C(C=C1)C23,1.9457,71.15,-0.2229,0.002,0.2249,0.1377,28.195,-421.809238,-421.802568,-421.801624,-421.839745,9
73354,CC12CCC3C(CC1)C23,0.1111,87.0,-0.2581,0.082,0.3401,0.209442,32.299,-351.176936,-351.169302,-351.168358,-351.208501,9
73355,CC12CCC3C(CO1)C23,1.5006,80.31,-0.2365,0.0812,0.3176,0.185022,30.981,-387.103647,-387.096135,-387.095191,-387.135233,9
73356,CC12CCC3C(OC1)C23,1.5396,79.96,-0.2295,0.0851,0.3145,0.185325,30.796,-387.096605,-387.089212,-387.088268,-387.127914,9
73357,CC12CCC3C1N3CC2,1.585,83.49,-0.2193,0.08,0.2993,0.197586,31.452,-367.215016,-367.207487,-367.206543,-367.246562,9
73358,CC12CCN3C(CO1)C23,0.4301,76.89,-0.2301,0.0872,0.3173,0.173088,30.165,-403.140095,-403.132705,-403.131761,-403.171557,9
73359,CC12COC3C(CO1)C23,1.762,73.17,-0.2351,0.0843,0.3194,0.16099,29.418,-423.021252,-423.014021,-423.013077,-423.052521,9
73360,CC12COC3C(OC1)C23,2.6178,72.94,-0.222,0.0818,0.3038,0.161042,29.288,-423.010282,-423.003058,-423.002114,-423.0416,9
73361,CC12OCC3C(CO1)C23,2.521,73.11,-0.245,0.0788,0.3238,0.161101,29.337,-423.034231,-423.02697,-423.026026,-423.065719,9
73362,OC12CCC3C(CC1)C23,1.2083,79.61,-0.2538,0.0752,0.3291,0.185742,31.238,-387.10292,-387.09551,-387.094566,-387.134285,9
73363,OC12CCC3C(OC1)C23,1.3119,72.66,-0.2341,0.0636,0.2977,0.161424,29.821,-423.020642,-423.013415,-423.012471,-423.051866,9
73364,OC12CCC3C1N3CC2,2.438,76.17,-0.2232,0.07,0.2932,0.173855,30.397,-403.140228,-403.132921,-403.131977,-403.171575,9
73365,OC12COC3C(OC1)C23,1.7343,65.78,-0.2284,0.0479,0.2763,0.137243,28.234,-458.932148,-458.925154,-458.92421,-458.963265,9
73366,CC12CC3CC1C3CO2,1.4558,80.71,-0.2335,0.0914,0.3249,0.185561,30.134,-387.092834,-387.085792,-387.084848,-387.123667,9
73367,CC12CC3OC1C3CO2,1.0549,73.12,-0.2302,0.0871,0.3173,0.161402,28.805,-423.010753,-423.003906,-423.002962,-423.041492,9
73368,CC12CCC3C(C1)OC23,1.774,79.93,-0.2341,0.0834,0.3176,0.185584,30.25,-387.088617,-387.081531,-387.080587,-387.119509,9
73369,CC12CCC3C(CC13)C2,0.1233,87.67,-0.2729,0.0853,0.3583,0.209829,31.517,-351.168619,-351.161375,-351.160431,-351.19955,9
73370,CC12CCC3C(CC13)O2,1.4392,80.73,-0.2303,0.0888,0.3192,0.185285,30.42,-387.094237,-387.087101,-387.086157,-387.125163,9
73371,CC12COC3C(C1)OC23,1.2685,72.82,-0.2434,0.077,0.3203,0.161525,28.74,-423.009272,-423.002402,-423.001458,-423.040062,9
73372,CC12COC3C(CC13)C2,1.4992,80.34,-0.2329,0.0831,0.3161,0.185778,30.032,-387.09093,-387.083896,-387.082951,-387.121769,9
73373,CC12COC3C(CC13)O2,1.8963,73.54,-0.2252,0.0848,0.31,0.161284,28.844,-423.013397,-423.00653,-423.005586,-423.04415,9
73374,CC12OCC3C(CC13)O2,2.2476,73.53,-0.239,0.0946,0.3336,0.161365,28.78,-423.023035,-423.016196,-423.015252,-423.053766,9
73375,OC12CCC3C(C1)OC23,2.9244,72.62,-0.2354,0.0713,0.3068,0.16183,29.198,-423.012148,-423.00527,-423.004325,-423.042886,9
73376,OC12CCC3C(CC13)C2,1.3438,80.35,-0.2514,0.0767,0.3282,0.186161,30.444,-387.094166,-387.087139,-387.086195,-387.124937,9
73377,OC12COC3C(C1)OC23,0.7108,65.51,-0.2387,0.0616,0.3003,0.137874,27.586,-458.932831,-458.926265,-458.92532,-458.963342,9
73378,OC12COC3C(CC13)C2,1.2153,73.12,-0.2371,0.0669,0.304,0.162224,28.871,-423.014427,-423.007658,-423.006714,-423.04504,9
73379,CC12CCC3C1C2C3=O,3.6452,79.17,-0.2303,0.0041,0.2344,0.160503,30.422,-385.9037,-385.896118,-385.895174,-385.935436,9
73380,CC12CCC3C1N2C3=O,4.3565,75.07,-0.2356,0.0008,0.2365,0.1488,29.628,-401.952192,-401.944733,-401.943789,-401.983795,9
73381,CC12CCC3N1C2C3=O,3.103,75.77,-0.2398,-0.0152,0.2246,0.148764,29.57,-401.948005,-401.940545,-401.9396,-401.979653,9
73382,CC12CCN3C1C2C3=O,4.2608,75.35,-0.2392,0.0036,0.2428,0.149198,29.291,-401.948911,-401.941561,-401.940616,-401.980403,9
73383,CC12COC3C1C2C3=O,4.1816,72.05,-0.2262,-0.0071,0.2191,0.13637,28.936,-421.817947,-421.810568,-421.809624,-421.849577,9
73384,CC12COC3C1N2C3=N,3.0395,73.23,-0.2371,0.0049,0.242,0.136935,28.92,-417.96351,-417.956177,-417.955233,-417.995011,9
73385,CC12COC3C1N2C3=O,4.046,68.05,-0.2396,-0.0135,0.2261,0.12454,28.189,-437.863361,-437.856094,-437.855149,-437.894885,9
73386,CC12OCC3C1C2C3=O,3.5053,72.38,-0.2397,-0.0024,0.2373,0.136098,29.029,-421.822974,-421.815628,-421.814684,-421.854532,9
73387,OC12CCC3C1C2C3=O,2.7894,71.92,-0.2341,-0.0002,0.234,0.136783,29.305,-421.825734,-421.81845,-421.817506,-421.857194,9
73388,OC12CCN3C1C2C3=O,3.6732,68.2,-0.2422,0.0015,0.2436,0.125577,28.117,-437.870675,-437.863657,-437.862713,-437.901841,9
73389,OC12COC3C1C2C3=O,3.2135,64.9,-0.2308,-0.0132,0.2176,0.112593,27.817,-457.737413,-457.730346,-457.729402,-457.768733,9
73390,CC12CCC3C1C=CC23,0.2711,85.9,-0.2151,0.016,0.2311,0.185112,30.776,-349.945143,-349.937991,-349.937047,-349.975971,9
73391,CC12CCN3C1C=CC23,1.5177,82.0,-0.2168,0.0063,0.2231,0.173376,30.019,-365.974475,-365.967457,-365.966512,-366.0052,9
73392,CC12COC3C1C=CC23,1.341,78.93,-0.2226,0.01,0.2327,0.161096,29.299,-385.866143,-385.859236,-385.858292,-385.89682,9
73393,CC12OCC3C1C=CC23,1.013,79.25,-0.2207,0.0111,0.2318,0.160955,29.379,-385.868817,-385.861905,-385.860961,-385.899485,9
73394,OC12CCC3C1C=CC23,1.5778,78.52,-0.2122,0.0194,0.2317,0.161495,29.661,-385.870836,-385.863869,-385.862925,-385.901556,9
73395,OC12CCN3C1C=CC23,2.1524,74.78,-0.2166,0.0095,0.226,0.149679,28.929,-401.900231,-401.893368,-401.892424,-401.930898,9
73396,OC12COC3C1C=CC23,1.7245,71.8,-0.2306,0.0013,0.2318,0.137891,27.74,-421.794468,-421.787992,-421.787047,-421.824787,9
73397,CC12CCC3C1CCC23,0.0598,88.18,-0.2673,0.0853,0.3525,0.209587,31.829,-351.172018,-351.164546,-351.163602,-351.203222,9
73398,CC12CCC3C1COC23,1.5898,80.87,-0.2275,0.0898,0.3173,0.185511,30.382,-387.089532,-387.082277,-387.081332,-387.120632,9
73399,CC12COC3C1CCC23,1.7336,80.7,-0.2273,0.0738,0.3011,0.185473,30.436,-387.08901,-387.081732,-387.080788,-387.120132,9
73400,CC12COC3C1COC23,1.5955,73.54,-0.2196,0.0749,0.2945,0.161238,29.036,-423.004544,-422.99747,-422.996526,-423.035567,9
73401,CC12OCC3C1CCC23,1.4651,81.02,-0.2256,0.0856,0.3112,0.185309,30.5,-387.092572,-387.085285,-387.084341,-387.123703,9
73402,CC12OCC3C1COC23,1.2947,73.88,-0.2175,0.0931,0.3106,0.161079,29.097,-423.00814,-423.001066,-423.000122,-423.039155,9
73403,OC12CCC3C1CCC23,1.2968,80.87,-0.2477,0.0746,0.3223,0.186097,30.677,-387.100264,-387.093014,-387.09207,-387.131296,9
73404,OC12CCC3C1COC23,1.3293,73.29,-0.2312,0.078,0.3092,0.162339,28.878,-423.018277,-423.011455,-423.01051,-423.048978,9
73405,OC12CCN3C1CCC23,1.9119,77.34,-0.2227,0.0688,0.2915,0.174404,29.937,-403.132241,-403.125102,-403.124158,-403.163208,9
73406,OC12COC3C1CCC23,2.3325,73.27,-0.2315,0.0499,0.2815,0.161851,29.326,-423.014612,-423.00754,-423.006596,-423.045593,9
73407,OC12COC3C1COC23,1.147,66.11,-0.226,0.0553,0.2812,0.1379,27.654,-458.930165,-458.923474,-458.92253,-458.960833,9
73408,CC12CCC3C1C1C2N31,1.7372,80.16,-0.2273,0.0783,0.3057,0.173513,29.247,-365.966807,-365.959885,-365.958941,-365.997587,9
73409,CC12CCC3C4C(C13)N24,1.617,80.29,-0.228,0.0852,0.3131,0.1735,29.26,-365.969016,-365.962123,-365.961179,-365.99974,9
73410,CC12CCC3C4C(C14)C23,0.0988,83.94,-0.2338,0.0897,0.3235,0.185201,30.112,-349.925275,-349.918254,-349.91731,-349.956099,9
73411,CC12CCC3C4C(C14)N23,1.5987,80.29,-0.2192,0.0817,0.3008,0.173466,29.335,-365.962607,-365.955687,-365.954743,-365.993388,9
73412,CC12CCC3C4C1N4C23,1.9223,79.78,-0.2376,0.0735,0.311,0.173829,29.099,-365.972756,-365.965838,-365.964894,-366.003577,9
73413,CC12COC3C4C(C13)N24,1.6527,72.99,-0.2342,0.0776,0.3117,0.149562,27.65,-401.890448,-401.883834,-401.88289,-401.920972,9
73414,CC12COC3C4C(C14)C23,1.6769,76.6,-0.2342,0.09,0.3242,0.161358,28.48,-385.84794,-385.841217,-385.840273,-385.878529,9
73415,CC12COC3C4C1N4C23,1.3466,72.58,-0.2484,0.0707,0.3191,0.149913,27.476,-401.893328,-401.886715,-401.88577,-401.9239,9
73416,CC12OCC3C1C1C2N31,1.6791,73.14,-0.2331,0.0746,0.3077,0.149488,27.681,-401.891245,-401.884619,-401.883675,-401.921781,9
73417,CC12OCC3C4C(C14)C23,1.4932,76.88,-0.2325,0.0924,0.3248,0.161195,28.571,-385.850923,-385.844187,-385.843243,-385.881513,9
73418,CC12OCC3C4C1N4C23,1.0772,72.88,-0.2466,0.0728,0.3194,0.149757,27.554,-401.896849,-401.890231,-401.889287,-401.927409,9
73419,OC12CCC3C1C1C2N31,1.2453,72.78,-0.2297,0.0639,0.2936,0.14989,28.125,-401.889555,-401.882879,-401.881934,-401.920133,9
73420,OC12CCC3C4C(C14)C23,1.3062,76.55,-0.2282,0.0764,0.3046,0.161629,28.92,-385.849415,-385.842682,-385.841737,-385.879998,9
73421,OC12CCC3C4C1N4C23,2.9604,72.49,-0.2362,0.0655,0.3017,0.15013,27.955,-401.895341,-401.888699,-401.887754,-401.925928,9
73422,OC12CCN3C4C(C14)C23,0.935,72.79,-0.2087,0.0713,0.2799,0.149945,28.027,-401.882188,-401.87562,-401.874676,-401.912628,9
73423,OC12COC3C4C(C14)C23,0.9761,69.37,-0.2359,0.068,0.3038,0.137686,27.316,-421.77047,-421.764038,-421.763094,-421.8008,9
73424,OC12COC3C4C1N4C23,1.5608,65.45,-0.2479,0.0589,0.3068,0.126109,26.355,-437.814442,-437.808113,-437.807169,-437.844755,9
73425,CC12CCC3C4C1C2N34,1.7412,80.92,-0.2112,0.0686,0.2797,0.173411,29.9,-365.95098,-365.943804,-365.94286,-365.9821,9
73426,CC12CCC3C4C3C1C24,0.0584,84.48,-0.2011,0.0831,0.2842,0.184938,30.869,-349.909681,-349.90225,-349.901306,-349.941467,9
73427,CC12CCC3C4C3N1C24,1.5917,81.0,-0.2116,0.069,0.2806,0.173273,30.001,-365.953209,-365.946016,-365.945072,-365.984342,9
73428,CC12CCN3C4C3C1C24,1.247,81.03,-0.2103,0.0702,0.2805,0.172927,30.088,-365.945836,-365.938503,-365.937559,-365.977625,9
73429,CC12COC3C4C3C1C24,1.5639,77.35,-0.2106,0.076,0.2865,0.160677,29.405,-385.826691,-385.819543,-385.818599,-385.857972,9
73430,CC12COC3C4C3N1C24,0.8475,73.83,-0.2142,0.0602,0.2744,0.148964,28.523,-401.869039,-401.86207,-401.861126,-401.900027,9
73431,CC12OCC3C4C1C2N34,0.8939,74.01,-0.2133,0.0605,0.2738,0.148912,28.506,-401.869586,-401.862617,-401.861673,-401.900583,9
73432,CC12OCC3C4C3C1C24,1.3891,77.59,-0.2103,0.0774,0.2877,0.160546,29.471,-385.829284,-385.822142,-385.821198,-385.860521,9
73433,OC12CCC3C4C1C2N34,1.5907,73.45,-0.2151,0.0633,0.2784,0.149599,28.812,-401.873656,-401.866746,-401.865802,-401.904564,9
73434,OC12CCC3C4C3C1C24,1.3875,77.06,-0.2026,0.0735,0.2761,0.16122,29.769,-385.833255,-385.826149,-385.825205,-385.864503,9
73435,OC12CCN3C4C3C1C24,1.2656,73.66,-0.2117,0.064,0.2757,0.149179,29.011,-401.869053,-401.862045,-401.861101,-401.900256,9
73436,OC12COC3C4C3C1C24,1.4605,69.99,-0.2116,0.0645,0.2761,0.136966,28.269,-421.748631,-421.741819,-421.740875,-421.779516,9
73437,CC12CCC3C=CC1C23,0.3397,85.83,-0.2168,0.0197,0.2365,0.185445,30.853,-349.968251,-349.96096,-349.960016,-349.999322,9
73438,CC12CCC3C=CC1N23,1.5866,82.15,-0.2081,0.0093,0.2174,0.173745,29.998,-366.013629,-366.006465,-366.005521,-366.044622,9
73439,CC12COC3C=CC1C23,1.6211,78.39,-0.2267,0.0064,0.2331,0.161601,29.27,-385.887076,-385.880021,-385.879077,-385.918027,9
73440,CC12OCC3C=CC1C23,1.2195,78.97,-0.2108,0.0161,0.2269,0.161222,29.366,-385.88801,-385.880949,-385.880005,-385.918947,9
73441,OC12CCC3C=CC1C23,1.1647,78.37,-0.2146,0.0167,0.2314,0.161735,29.774,-385.891411,-385.884395,-385.883451,-385.922233,9
73442,OC12COC3C=CC1C23,2.105,71.0,-0.2275,0.0029,0.2304,0.137809,28.216,-421.808551,-421.801767,-421.800823,-421.839238,9
73443,CC12C3CC1CCC23O,1.018,81.54,-0.2363,0.0777,0.314,0.183553,33.289,-387.077644,-387.069433,-387.068489,-387.109629,9
73444,CC12C3CC1OCC23O,1.9458,74.45,-0.2336,0.0635,0.2971,0.159623,31.711,-422.99558,-422.987618,-422.986674,-423.027423,9
73445,CC12C3OC1CCC23O,0.7923,74.01,-0.2147,0.0689,0.2836,0.159363,31.875,-422.993979,-422.985963,-422.985019,-423.025907,9
73446,CC12CCC3CC1C23C,0.3073,88.87,-0.2356,0.0877,0.3234,0.207052,34.482,-351.154476,-351.145958,-351.145014,-351.186752,9
73447,CC12CCC3CC1C23O,1.1868,81.46,-0.2331,0.0769,0.31,0.183679,33.187,-387.076447,-387.068307,-387.067363,-387.108339,9
73448,CC12CCC3OC1C23C,1.8386,81.37,-0.2162,0.0823,0.2985,0.182953,33.042,-387.071996,-387.063681,-387.062737,-387.104206,9
73449,CC12CCC3OC1C23O,0.9135,74.09,-0.2177,0.0675,0.2852,0.159496,31.76,-422.992957,-422.985027,-422.984083,-423.024766,9
73450,CC12COC3CC1C23C,1.708,81.69,-0.2309,0.0865,0.3175,0.183186,32.887,-387.074517,-387.066235,-387.065291,-387.10669,9
73451,CC12COC3CC1C23O,2.1089,74.3,-0.2281,0.0696,0.2978,0.159748,31.607,-422.994899,-422.987004,-422.98606,-423.026658,9
73452,CC12COC3CN1C23C,0.8696,77.99,-0.2261,0.0838,0.3099,0.171248,32.247,-403.114482,-403.106299,-403.105355,-403.146579,9
73453,CC12OCC3CC1C23C,1.5854,81.85,-0.2182,0.0887,0.3069,0.182957,32.968,-387.075547,-387.067267,-387.066323,-387.107696,9
73454,CC12OCC3CC1C23O,0.975,74.35,-0.2172,0.0646,0.2817,0.15924,31.884,-422.99593,-422.9879,-422.986956,-423.027857,9
73455,CC12OCC3NC1C23O,3.1671,71.1,-0.2115,0.0668,0.2783,0.148127,30.984,-439.025957,-439.018224,-439.017279,-439.057576,9
73456,CC12OCC3OC1C23C,2.3238,74.52,-0.2107,0.0739,0.2847,0.158647,31.556,-422.98804,-422.979976,-422.979032,-423.020088,9
73457,CC12OCC3OC1C23O,2.1147,67.42,-0.2141,0.0592,0.2734,0.135249,30.218,-458.9085,-458.900855,-458.899911,-458.940107,9
73458,OC12CCC3CC1C23O,1.9758,73.86,-0.2193,0.0627,0.282,0.16011,31.976,-422.998507,-422.99068,-422.989736,-423.030087,9
73459,OC12CCC3OC1C23O,0.6258,66.8,-0.2158,0.0604,0.2761,0.135802,30.632,-458.911037,-458.903407,-458.902462,-458.942537,9
73460,OC12COC3CC1C23O,2.8385,66.86,-0.2332,0.049,0.2821,0.135968,30.471,-458.915088,-458.907474,-458.90653,-458.946564,9
73461,CC12CCC3CC1C2C3,0.0837,87.81,-0.2475,0.0807,0.3283,0.209892,32.035,-351.186619,-351.17899,-351.178046,-351.218155,9
73462,CC12CCC3CC1C2O3,1.3593,80.46,-0.218,0.0836,0.3015,0.185783,30.644,-387.105722,-387.098337,-387.097393,-387.137057,9
73463,CC12CCC3OC1C2O3,1.5799,73.08,-0.2221,0.0895,0.3116,0.161448,29.259,-423.026849,-423.019631,-423.018687,-423.058191,9
73464,CC12COC3CC1C2C3,1.5073,81.0,-0.2286,0.0867,0.3153,0.185539,30.705,-387.106301,-387.09887,-387.097925,-387.137679,9
73465,CC12COC3CC1C2O3,2.2143,73.34,-0.2299,0.0884,0.3183,0.161716,29.086,-423.030575,-423.023438,-423.022493,-423.061765,9
73466,CC12COC3CC1N2C3,0.7839,77.44,-0.2201,0.0862,0.3064,0.17376,29.91,-403.146015,-403.138717,-403.137773,-403.177277,9
73467,CC12NCC3OC1C2O3,1.4735,69.86,-0.2013,0.0774,0.2786,0.149966,28.73,-439.061269,-439.054196,-439.053252,-439.092396,9
73468,CC12OCC3CC1C2C3,1.3387,81.04,-0.2154,0.0822,0.2976,0.185532,30.62,-387.105168,-387.097775,-387.09683,-387.13654,9
73469,CC12OCC3CC1C2O3,1.1864,73.74,-0.2167,0.083,0.2998,0.16131,29.273,-423.021356,-423.0142,-423.013256,-423.052511,9
73470,CC12OCC3OC1C2O3,0.7283,66.52,-0.2247,0.0746,0.2993,0.137049,27.808,-458.938882,-458.931948,-458.931004,-458.969934,9
73471,OC12CCC3CC1C2C3,1.4017,80.34,-0.2371,0.0771,0.3141,0.186274,30.89,-387.11064,-387.103352,-387.102408,-387.141792,9
73472,OC12CCC3CC1C2O3,0.9487,72.93,-0.2147,0.0767,0.2914,0.162112,29.512,-423.028563,-423.021505,-423.020561,-423.059558,9
73473,OC12CCC3OC1C2O3,1.8289,65.68,-0.2236,0.0685,0.2921,0.137813,28.071,-458.948244,-458.941394,-458.940449,-458.979177,9
73474,OC12COC3CC1C2C3,1.4933,73.59,-0.2326,0.0707,0.3033,0.161915,29.54,-423.02862,-423.021553,-423.020609,-423.059592,9
73475,OC12COC3CC1C2O3,1.0223,65.9,-0.2279,0.0635,0.2914,0.138058,27.921,-458.951801,-458.945025,-458.944081,-458.982596,9
73476,CC12CCC3CC1CC23,0.0891,87.7,-0.2673,0.0876,0.3549,0.209947,31.477,-351.166421,-351.159202,-351.158258,-351.197325,9
73477,CC12CCC3CC1OC23,1.7354,80.05,-0.2369,0.0848,0.3216,0.185755,30.173,-387.088921,-387.081867,-387.080922,-387.119758,9
73478,CC12CCC3OC1CC23,1.5625,80.7,-0.23,0.0911,0.321,0.185474,30.317,-387.088899,-387.081787,-387.080842,-387.11981,9
73479,CC12COC3CC1CC23,1.6297,80.47,-0.2346,0.0838,0.3184,0.185985,29.949,-387.087743,-387.080747,-387.079802,-387.118539,9
73480,CC12COC3CC1OC23,1.2551,73.0,-0.2328,0.0869,0.3197,0.161711,28.643,-423.007826,-423.00102,-423.000076,-423.038516,9
73481,CC12COC3OC1CC23,2.6002,73.21,-0.2412,0.084,0.3252,0.161869,28.554,-423.01572,-423.008932,-423.007988,-423.046409,9
73482,CC12OCC3CC1CC23,1.3122,80.67,-0.2305,0.0941,0.3246,0.185791,30.043,-387.092918,-387.085905,-387.084961,-387.123714,9
73483,CC12OCC3CC1OC23,1.0271,73.23,-0.2427,0.0843,0.327,0.161549,28.722,-423.013433,-423.0066,-423.005656,-423.044146,9
73484,CC12OCC3OC1CC23,1.8435,73.79,-0.2244,0.0929,0.3173,0.161409,28.767,-423.011781,-423.004945,-423.004001,-423.042498,9
73485,OC12CCC3CC1CC23,1.2915,80.29,-0.2515,0.0763,0.3277,0.186272,30.419,-387.092819,-387.085816,-387.084871,-387.123538,9
73486,OC12CCC3CC1OC23,1.3321,72.58,-0.2437,0.0837,0.3274,0.162397,28.747,-423.015106,-423.008453,-423.007509,-423.045609,9
73487,OC12CCC3OC1CC23,0.972,73.34,-0.2266,0.0687,0.2953,0.161899,29.178,-423.014097,-423.007241,-423.006297,-423.044771,9
73488,OC12COC3CC1CC23,1.9715,73.15,-0.2384,0.0633,0.3017,0.162179,28.933,-423.011878,-423.005083,-423.004139,-423.042502,9
73489,OC12COC3CC1OC23,0.9089,65.69,-0.2392,0.0722,0.3113,0.138172,27.329,-458.931867,-458.92542,-458.924476,-458.962255,9
73490,OC12COC3OC1CC23,2.0343,65.96,-0.2415,0.0546,0.2961,0.138123,27.472,-458.938617,-458.932063,-458.931119,-458.969096,9
73491,CC12CCC3CCC1C23,0.1239,87.62,-0.2505,0.0814,0.3319,0.2096,32.172,-351.178877,-351.171195,-351.170251,-351.21053,9
73492,CC12CCC3COC1C23,1.4986,80.7,-0.2257,0.0872,0.313,0.185313,30.748,-387.098461,-387.090976,-387.090031,-387.129951,9
73493,CC12CCC3OCC1C23,1.6647,80.6,-0.2379,0.0827,0.3206,0.185398,30.698,-387.101867,-387.094362,-387.093418,-387.133477,9
73494,CC12COC3CCC1C23,1.6379,80.73,-0.2376,0.0841,0.3217,0.185346,30.743,-387.101947,-387.094398,-387.093454,-387.133622,9
73495,CC12COC3CCN1C23,0.3094,77.44,-0.2295,0.0898,0.3194,0.173292,30.046,-403.140648,-403.133205,-403.132261,-403.172233,9
73496,CC12COC3COC1C23,1.7833,73.72,-0.2329,0.0905,0.3234,0.161221,29.225,-423.019311,-423.012034,-423.01109,-423.0507,9
73497,CC12COC3OCC1C23,2.8667,73.16,-0.2489,0.0821,0.331,0.161654,28.997,-423.02982,-423.022573,-423.021628,-423.061319,9
73498,CC12OCC3CCC1C23,1.3876,80.77,-0.2257,0.0837,0.3094,0.185259,30.786,-387.101912,-387.094439,-387.093495,-387.133363,9
73499,CC12OCC3COC1C23,2.4114,73.96,-0.2181,0.0849,0.303,0.160957,29.301,-423.015749,-423.008451,-423.007507,-423.047186,9
73500,CC12OCC3OCC1C23,1.7941,73.7,-0.2337,0.0826,0.3163,0.161126,29.281,-423.022944,-423.015675,-423.014731,-423.054309,9
73501,OC12CCC3CCC1C23,1.2296,80.08,-0.2432,0.0786,0.3218,0.18592,31.082,-387.102024,-387.09463,-387.093686,-387.133401,9
73502,OC12CCC3COC1C23,0.5766,73.13,-0.2234,0.0763,0.2997,0.161692,29.607,-423.020709,-423.013533,-423.012588,-423.051907,9
73503,OC12CCC3OCC1C23,1.4936,73.18,-0.2417,0.0756,0.3173,0.161733,29.588,-423.024548,-423.017329,-423.016385,-423.055902,9
73504,OC12COC3CCC1C23,2.0469,73.29,-0.2402,0.0676,0.3078,0.161421,29.765,-423.023406,-423.016062,-423.015118,-423.05497,9
73505,OC12COC3COC1C23,1.1339,66.2,-0.2331,0.0623,0.2954,0.137421,28.156,-458.939653,-458.932651,-458.931706,-458.97079,9
73506,OC12COC3OCC1C23,2.8111,65.83,-0.2539,0.0628,0.3166,0.137771,27.982,-458.950793,-458.943784,-458.94284,-458.982098,9
73507,CC12CCC=C1C1CC21,0.9376,89.1,-0.2024,0.0239,0.2262,0.183994,32.186,-349.918708,-349.910975,-349.910031,-349.950221,9
73508,CC12CCC=C1C1CN21,0.8918,85.9,-0.2044,0.0084,0.2128,0.172398,31.338,-365.956676,-365.949065,-365.948121,-365.988126,9
73509,CC12CCC=C1C1NC21,2.0234,85.48,-0.2083,0.018,0.2263,0.172464,31.396,-365.955418,-365.947836,-365.946892,-365.986813,9
73510,CC12CCC=C1C1OC21,1.91,80.91,-0.2233,0.0073,0.2306,0.159705,30.635,-385.838556,-385.831071,-385.830126,-385.869921,9
73511,CC12CCN=C1N1CC21,3.8931,79.95,-0.2315,0.002,0.2336,0.160812,30.398,-382.013182,-382.005672,-382.004728,-382.044614,9
73512,CC12OCC=C1C1CC21,1.3717,81.86,-0.2104,0.0103,0.2208,0.159646,30.847,-385.836299,-385.828703,-385.827759,-385.867817,9
73513,CC12OCC=C1C1NC21,2.0815,78.25,-0.2166,0.0043,0.2209,0.148123,30.032,-401.872433,-401.865007,-401.864062,-401.903803,9
73514,CC12OCC=C1C1OC21,1.6521,73.78,-0.2319,-0.0065,0.2254,0.135328,29.27,-421.754866,-421.747524,-421.74658,-421.786228,9
73515,OC12CCC=C1C1CC21,1.0299,82.06,-0.2093,0.0174,0.2267,0.160298,31.04,-385.848656,-385.841102,-385.840157,-385.880104,9
73516,OC12CCC=C1C1NC21,2.9688,78.36,-0.2186,0.0118,0.2304,0.149472,29.552,-401.888004,-401.880925,-401.879981,-401.919033,9
73517,OC12CCC=C1C1OC21,2.2662,73.98,-0.2313,-0.0003,0.231,0.136582,28.922,-421.768838,-421.76181,-421.760866,-421.799876,9
73518,OC12CCN=C1N1CC21,2.9874,72.99,-0.2272,-0.0068,0.2204,0.137022,29.299,-417.939166,-417.931863,-417.930919,-417.970435,9
73519,CC12CC=CC1=CCO2,1.3337,84.2,-0.2141,-0.019,0.1951,0.160465,30.59,-385.905049,-385.897498,-385.896554,-385.936548,9
73520,CC12CCC=C1C=CC2,0.3936,91.59,-0.2052,-0.0105,0.1947,0.184846,31.934,-349.986049,-349.978353,-349.977409,-350.017553,9
73521,OC12CCC=C1C=CC2,1.2461,84.79,-0.2155,-0.0172,0.1983,0.161022,30.922,-385.91419,-385.906609,-385.905665,-385.945719,9
73522,CC12CCC=C1CC=C2,0.1839,89.02,-0.2253,0.0244,0.2497,0.184502,32.19,-349.97964,-349.971782,-349.970838,-350.011382,9
73523,CC12CCN=C1NC=N2,1.0822,76.43,-0.2328,-0.0047,0.2281,0.15083,29.467,-398.156546,-398.149195,-398.148251,-398.187855,9
73524,CC12OCC=C1CC=C2,1.5855,81.98,-0.2306,0.015,0.2456,0.160131,30.791,-385.898959,-385.891273,-385.890329,-385.930673,9
73525,OC12CCC=C1CC=C2,1.6071,82.33,-0.2359,0.0086,0.2445,0.160936,30.989,-385.907986,-385.900372,-385.899428,-385.939599,9
73526,OC12CCN=C1NC=C2,1.2647,73.92,-0.2147,-0.0097,0.2051,0.138242,29.677,-418.017049,-418.009661,-418.008717,-418.048395,9
73527,CC12CCC=C3CC1C23,0.7843,88.49,-0.2186,-0.0001,0.2185,0.184216,31.709,-349.898079,-349.890585,-349.889641,-349.929269,9
73528,CC12CCC=C3CN1C23,1.4116,85.18,-0.2235,-0.0091,0.2144,0.172319,31.066,-365.933188,-365.925752,-365.924807,-365.964354,9
73529,CC12CCN=C3OC1C23,3.8066,75.64,-0.2276,-0.0256,0.202,0.148179,29.501,-401.867888,-401.860729,-401.859785,-401.898904,9
73530,CC12OCC=C3CC1C23,0.8942,81.38,-0.2241,-0.0151,0.2089,0.159948,30.348,-385.814749,-385.807442,-385.806498,-385.845846,9
73531,OC12CCC=C3CC1C23,1.5723,81.18,-0.2233,-0.0043,0.219,0.160491,30.611,-385.822621,-385.815393,-385.814449,-385.853579,9
73532,OC12CCN=C3NC1C23,2.3059,72.86,-0.2272,-0.0297,0.1976,0.13688,29.201,-417.905679,-417.898694,-417.897749,-417.936479,9
73533,OC12CCN=C3OC1C23,3.0626,68.43,-0.2304,-0.0299,0.2006,0.124433,28.407,-437.7915,-437.784613,-437.783669,-437.822272,9
73534,CC12CCCC11CC2C1,0.2537,88.95,-0.252,0.0832,0.3352,0.208435,32.866,-351.100853,-351.093077,-351.092132,-351.132561,9
73535,CC12CCCC11CC2O1,1.731,81.67,-0.2301,0.0848,0.3149,0.183482,32.003,-387.025032,-387.017153,-387.016209,-387.057526,9
73536,CC12CCOC11CC2C1,1.4554,81.55,-0.2382,0.0825,0.3206,0.184292,31.41,-387.019138,-387.01155,-387.010606,-387.050918,9
73537,CC12CCOC11CN2C1,1.2582,78.12,-0.2306,0.0638,0.2944,0.17243,30.847,-403.042429,-403.034821,-403.033877,-403.074393,9
73538,CC12COCC11CC2C1,1.6213,82.04,-0.2404,0.0912,0.3316,0.184628,31.152,-387.015987,-387.008429,-387.007485,-387.047666,9
73539,CC12COCC11CC2O1,2.4933,74.79,-0.2388,0.0838,0.3226,0.159733,30.262,-422.938129,-422.930657,-422.929713,-422.969654,9
73540,CC12COCC11CN2C1,1.3076,78.49,-0.223,0.0735,0.2965,0.172658,30.622,-403.036569,-403.029037,-403.028093,-403.068281,9
73541,CC12OCCC11CC2C1,1.3786,82.02,-0.2431,0.0851,0.3282,0.184156,31.435,-387.025729,-387.018164,-387.01722,-387.057216,9
73542,CC12OCCC11CC2O1,2.202,75.14,-0.2353,0.0778,0.3131,0.159293,30.521,-422.944083,-422.936613,-422.935668,-422.975478,9
73543,CC12OCOC11CC2C1,0.9305,74.48,-0.2445,0.0794,0.3238,0.159961,30.026,-422.943638,-422.936291,-422.935347,-422.975005,9
73544,OC12CCCC11CC2C1,1.1081,81.78,-0.2323,0.0743,0.3065,0.184806,31.711,-387.033265,-387.025758,-387.024814,-387.06467,9
73545,OC12CCCC11CC2O1,1.9691,74.66,-0.2294,0.0638,0.2932,0.15989,30.821,-422.954544,-422.947038,-422.946094,-422.986075,9
73546,OC12CCOC11CC2C1,1.4838,74.6,-0.2294,0.0693,0.2987,0.160502,30.341,-422.949666,-422.94231,-422.941366,-422.981203,9
73547,OC12COCC11CC2C1,2.6105,74.94,-0.2412,0.0686,0.3099,0.16082,30.092,-422.947193,-422.939908,-422.938963,-422.978448,9
73548,OC12COCC11CC2N1,1.5702,71.51,-0.2322,0.075,0.3071,0.149518,29.184,-438.985912,-438.978813,-438.977868,-439.017102,9
73549,OC12COCC11CC2O1,1.3596,67.68,-0.2356,0.0647,0.3003,0.136183,28.948,-458.867328,-458.860199,-458.859255,-458.898537,9
73550,CC12CCC=C1CCO2,1.3783,83.96,-0.2359,0.0172,0.2531,0.18408,32.313,-387.112391,-387.104256,-387.103312,-387.144808,9
73551,CC12CCC=C1COC2,1.5037,83.55,-0.2335,0.0155,0.249,0.184394,32.095,-387.105979,-387.097908,-387.096964,-387.138175,9
73552,CC12CCCC1=CCC2,0.3073,90.61,-0.2231,0.0276,0.2507,0.208266,33.794,-351.189391,-351.181036,-351.180092,-351.221889,9
73553,CC12CCCC1=CCO2,1.5924,83.77,-0.2257,0.0182,0.2439,0.184008,32.376,-387.111081,-387.102879,-387.101935,-387.143616,9
73554,CC12CCN=C1OCO2,2.6445,71.42,-0.2529,0.0157,0.2686,0.149483,29.424,-439.099226,-439.091713,-439.090769,-439.130856,9
73555,CC12CCOC1=NCC2,3.8038,78.58,-0.2412,0.0304,0.2716,0.173789,30.853,-403.178099,-403.170351,-403.169407,-403.209895,9
73556,CC12COCC1=CCO2,1.7768,76.72,-0.2377,0.0035,0.2413,0.160121,30.678,-423.02481,-423.016916,-423.015972,-423.056987,9
73557,CC12OCCC1=CCO2,2.7783,77.05,-0.2457,0.0034,0.2492,0.159932,30.755,-423.036282,-423.028354,-423.027409,-423.068688,9
73558,OC12CCC=C1COC2,2.8149,76.71,-0.238,0.0039,0.2419,0.160644,30.987,-423.032464,-423.024513,-423.023569,-423.064804,9
73559,OC12CCCC1=CCC2,1.3133,83.98,-0.232,0.0201,0.2521,0.184624,32.611,-387.117349,-387.109249,-387.108305,-387.149646,9
73560,OC12CCNC1=NCC2,1.7747,76.46,-0.2149,0.0317,0.2466,0.16202,31.438,-419.2308,-419.222821,-419.221877,-419.262878,9
73561,OC12CCOC1=NCC2,3.1772,71.93,-0.2488,0.0127,0.2616,0.149548,30.057,-439.102566,-439.094813,-439.093869,-439.134579,9
73562,CC12CCCC1C1CC21,0.184,87.59,-0.2386,0.0846,0.3232,0.208411,33.077,-351.144172,-351.136365,-351.135421,-351.175751,9
73563,CC12CCCC1C1OC21,1.7048,80.38,-0.2478,0.0861,0.3339,0.183904,31.744,-387.069898,-387.062161,-387.061217,-387.101591,9
73564,CC12CCCC1N1CC21,1.7037,83.78,-0.223,0.0807,0.3038,0.196485,32.487,-367.180936,-367.173014,-367.17207,-367.212843,9
73565,CC12CCOC1C1CC21,1.6042,80.31,-0.2351,0.0872,0.3223,0.184196,31.659,-387.066443,-387.058568,-387.057624,-387.098568,9
73566,CC12CCOC1C1CN21,1.0433,77.06,-0.2302,0.0712,0.3014,0.172529,30.762,-403.106912,-403.099357,-403.098413,-403.138469,9
73567,CC12CCOC1C1NC21,2.424,77.2,-0.2188,0.0793,0.2981,0.17291,30.857,-403.106445,-403.098836,-403.097892,-403.138079,9
73568,CC12CCOC1C1OC21,2.2396,73.2,-0.2313,0.0762,0.3075,0.160085,30.123,-422.990499,-422.982979,-422.982034,-423.022102,9
73569,CC12COCC1C1CC21,1.6463,80.69,-0.229,0.0904,0.3194,0.184378,31.527,-387.065909,-387.058228,-387.057283,-387.097502,9
73570,CC12COCC1C1CN21,1.4502,77.16,-0.231,0.0833,0.3142,0.172648,30.734,-403.105992,-403.098442,-403.097498,-403.137453,9
73571,CC12COCC1C1NC21,3.0823,77.14,-0.2199,0.0781,0.298,0.173147,30.673,-403.101591,-403.09406,-403.093115,-403.133152,9
73572,CC12COCC1C1OC21,2.5422,73.14,-0.2384,0.0744,0.3127,0.160281,29.968,-422.985887,-422.978413,-422.977469,-423.017465,9
73573,CC12COCC1N1CC21,1.566,77.02,-0.2302,0.0799,0.31,0.172672,30.711,-403.103679,-403.096095,-403.09515,-403.135214,9
73574,CC12OCCC1C1CC21,1.4053,80.61,-0.2377,0.0821,0.3198,0.184098,31.721,-387.071923,-387.064194,-387.06325,-387.103621,9
73575,CC12OCCC1C1NC21,2.321,77.41,-0.2173,0.078,0.2953,0.172661,31.017,-403.110382,-403.102739,-403.101794,-403.142033,9
73576,CC12OCCC1C1OC21,2.1626,73.43,-0.2305,0.0787,0.3092,0.159922,30.245,-422.994616,-422.987075,-422.986131,-423.026222,9
73577,CC12OCCC1N1CC21,1.1011,76.95,-0.2288,0.0703,0.2991,0.172342,30.928,-403.108222,-403.100576,-403.099632,-403.13991,9
73578,CC12OCOC1C1CC21,1.4711,73.46,-0.2524,0.0828,0.3352,0.16013,30.082,-422.999189,-422.991691,-422.990747,-423.030765,9
73579,CC12OCOC1C1NC21,2.7449,70.29,-0.2217,0.0741,0.2958,0.14871,29.361,-439.034308,-439.026949,-439.026005,-439.06574,9
73580,CC12OCOC1C1OC21,2.3451,66.33,-0.234,0.065,0.299,0.135907,28.597,-458.917558,-458.910285,-458.90934,-458.948972,9
73581,OC12CCCC1C1CC21,1.3886,80.42,-0.2347,0.0834,0.3181,0.184607,32.01,-387.070983,-387.063389,-387.062445,-387.102454,9
73582,OC12CCCC1C1NC21,1.5581,77.29,-0.2241,0.0744,0.2986,0.173097,31.317,-403.11073,-403.103201,-403.102256,-403.142188,9
73583,OC12CCCC1C1OC21,1.0813,73.26,-0.245,0.0734,0.3184,0.160322,30.557,-422.994815,-422.987363,-422.986419,-423.026277,9
73584,OC12CCCC1N1CC21,0.8235,76.52,-0.2255,0.0737,0.2992,0.172794,31.326,-403.107005,-403.099376,-403.098432,-403.138682,9
73585,OC12CCOC1C1CC21,1.3423,73.43,-0.2389,0.075,0.3139,0.160668,30.376,-422.993808,-422.986419,-422.985475,-423.025214,9
73586,OC12CCOC1C1NC21,2.8673,70.0,-0.2238,0.0624,0.2861,0.149139,29.747,-439.030282,-439.02293,-439.021986,-439.061721,9
73587,OC12CCOC1C1OC21,2.0543,66.03,-0.2325,0.0564,0.2889,0.136241,29.048,-458.913441,-458.906154,-458.90521,-458.944876,9
73588,OC12COCC1C1CC21,2.3572,73.46,-0.2316,0.0754,0.307,0.160785,30.356,-422.99101,-422.983632,-422.982688,-423.022333,9
73589,OC12COCC1C1NC21,4.0859,70.05,-0.2255,0.0649,0.2903,0.149252,29.617,-439.025469,-439.01817,-439.017226,-439.056862,9
73590,OC12COCC1C1OC21,2.0896,66.03,-0.2384,0.0646,0.3029,0.136395,28.925,-458.908816,-458.90154,-458.900596,-458.940262,9
73591,OC12COCC1N1CC21,0.907,69.84,-0.2328,0.0677,0.3005,0.149105,29.491,-439.027927,-439.020688,-439.019744,-439.05913,9
73592,CC12CCCC1C2C#C,0.9316,88.74,-0.2356,0.0498,0.2854,0.182739,34.841,-349.934157,-349.925312,-349.924368,-349.967123,9
73593,CC12CCCC1C2C#N,4.3073,83.04,-0.2762,0.0324,0.3087,0.172599,32.65,-366.043521,-366.035073,-366.034129,-366.076278,9
73594,CC12CCCN1C2C#C,1.3202,85.24,-0.2225,0.0331,0.2556,0.170859,34.049,-365.971738,-365.963009,-365.962064,-366.00462,9
73595,CC12CCCN1C2C#N,3.3978,79.6,-0.2484,0.0125,0.2609,0.160638,31.916,-382.079051,-382.070702,-382.069758,-382.111734,9
73596,CC12CCOC1C2C#C,1.7273,81.62,-0.2223,0.0462,0.2685,0.158548,33.361,-385.849201,-385.840512,-385.839568,-385.882207,9
73597,CC12CCOC1C2C#N,4.5164,76.01,-0.2466,0.0277,0.2743,0.148434,31.17,-401.957721,-401.949436,-401.948492,-401.990506,9
73598,CC12COCC1C2C#C,2.04,81.9,-0.2392,0.0496,0.2889,0.158641,33.162,-385.852176,-385.843543,-385.842599,-385.885041,9
73599,CC12COCC1C2C#N,5.3917,76.41,-0.2624,0.0301,0.2925,0.148482,30.995,-401.960396,-401.95217,-401.951225,-401.993032,9
73600,CC12OCCC1C2C#C,1.4832,81.84,-0.2218,0.0454,0.2671,0.158533,33.381,-385.852799,-385.844141,-385.843197,-385.885727,9
73601,CC12OCCC1C2C#N,4.4687,76.25,-0.2462,0.0271,0.2733,0.148364,31.219,-401.961415,-401.953141,-401.952197,-401.994156,9
73602,CC12OCOC1C2C#C,1.1819,74.88,-0.2295,0.042,0.2716,0.134106,31.962,-421.769458,-421.760916,-421.759972,-421.802505,9
73603,CC12OCOC1C2C#N,4.4664,69.37,-0.2516,0.0227,0.2743,0.123883,29.828,-437.876988,-437.868815,-437.867871,-437.909883,9
73604,NC12CCOC1C2C#N,4.7306,72.41,-0.2402,0.0276,0.2678,0.137599,30.73,-418.001629,-417.993539,-417.992595,-418.034184,9
73605,NC12COCC1C2C#N,5.1999,72.72,-0.2603,0.0286,0.2889,0.13767,30.543,-418.004087,-417.99606,-417.995116,-418.036484,9
73606,OC12CCCC1C2C#C,0.8335,81.22,-0.2317,0.0486,0.2803,0.159163,33.662,-385.857797,-385.849279,-385.848335,-385.890447,9
73607,OC12CCCC1C2C#N,3.2631,75.78,-0.2643,0.0301,0.2944,0.149013,31.45,-401.966764,-401.958657,-401.957712,-401.999197,9
73608,OC12CCOC1C2C#C,2.0894,74.19,-0.2249,0.0434,0.2683,0.134872,32.203,-421.771411,-421.763044,-421.7621,-421.804122,9
73609,OC12CCOC1C2C#N,3.6257,68.84,-0.2507,0.0242,0.275,0.124693,30.02,-437.879439,-437.871472,-437.870528,-437.911936,9
73610,OC12COCC1C2C#C,1.2653,74.36,-0.2393,0.0457,0.285,0.135011,31.998,-421.773719,-421.765423,-421.764479,-421.806254,9
73611,OC12COCC1C2C#N,4.1795,69.13,-0.2673,0.0261,0.2934,0.124848,29.804,-437.881358,-437.873486,-437.872542,-437.91364,9
73612,CC12CCCC1C2C=O,3.621,83.96,-0.2375,-0.0161,0.2214,0.182979,33.648,-387.109669,-387.10081,-387.099865,-387.143177,9
73613,CC12CCCC1N2C=O,3.7884,79.77,-0.2446,0.0109,0.2554,0.171569,32.544,-403.171585,-403.163032,-403.162088,-403.2045,9
73614,CC12CCCN1C2C=O,3.4319,80.91,-0.2389,-0.0302,0.2086,0.171056,32.886,-403.145854,-403.137158,-403.136214,-403.179156,9
73615,CC12CCOC1C2C=O,3.8712,76.93,-0.2356,-0.0189,0.2167,0.158691,32.159,-423.025702,-423.016958,-423.016014,-423.059446,9
73616,CC12COCC1C2C=O,3.8601,76.72,-0.2374,-0.0186,0.2188,0.159246,31.854,-423.030994,-423.022531,-423.021587,-423.063996,9
73617,CC12COCC1N2C=O,4.2407,72.96,-0.2486,0.008,0.2566,0.147575,30.798,-439.088097,-439.079843,-439.078899,-439.120761,9
73618,CC12OCCC1C2C=O,3.8123,77.13,-0.2346,-0.0181,0.2165,0.158483,32.28,-423.02949,-423.020712,-423.019767,-423.063262,9
73619,CC12OCOC1C2C=O,3.9219,69.74,-0.2376,-0.0203,0.2173,0.13442,30.666,-458.948928,-458.940526,-458.939581,-458.982176,9
73620,OC12CCCC1C2C=O,2.9434,76.87,-0.2397,-0.0195,0.2202,0.159338,32.484,-423.033089,-423.02455,-423.023606,-423.06629,9
73621,OC12CCOC1C2C=O,2.5902,69.54,-0.2363,-0.0256,0.2107,0.135159,30.915,-458.950225,-458.941924,-458.94098,-458.983124,9
73622,OC12COCC1C2C=O,2.6727,69.54,-0.2414,-0.023,0.2184,0.135555,30.714,-458.95217,-458.944017,-458.943073,-458.984878,9
73623,CC12CC=CC1CCO2,1.1967,82.42,-0.2389,0.0273,0.2662,0.184526,31.809,-387.119139,-387.111247,-387.110303,-387.151416,9
73624,CC12CC=CC1OCO2,1.5957,74.82,-0.2487,0.0106,0.2594,0.160662,30.177,-423.046232,-423.038573,-423.037629,-423.07839,9
73625,CC12CCCC1C=CC2,0.1551,89.28,-0.2338,0.0327,0.2665,0.208674,33.226,-351.192512,-351.184416,-351.183472,-351.225007,9
73626,CC12CCCC1N=CO2,1.8158,77.36,-0.2443,0.0273,0.2716,0.173428,30.721,-403.195753,-403.188075,-403.18713,-403.227686,9
73627,CC12CCOC1C=CC2,1.6369,81.73,-0.2412,0.0195,0.2607,0.184848,31.615,-387.115377,-387.107541,-387.106597,-387.147567,9
73628,CC12COCC1C=CC2,1.4013,82.13,-0.2368,0.0255,0.2623,0.18488,31.509,-387.112457,-387.104587,-387.103643,-387.144751,9
73629,CC12COCC1N=CO2,2.2611,70.6,-0.2531,0.0211,0.2741,0.149652,28.944,-439.112847,-439.105448,-439.104504,-439.144514,9
73630,CC12OCCC1N=CO2,1.0248,70.38,-0.254,0.0202,0.2742,0.149604,29.103,-439.125891,-439.118477,-439.117533,-439.157615,9
73631,OC12CCCC1C=CC2,1.3311,81.94,-0.237,0.0291,0.2661,0.184765,32.228,-387.120294,-387.112391,-387.111446,-387.152564,9
73632,OC12CCOC1C=CC2,2.6399,74.66,-0.2447,0.0168,0.2615,0.160931,30.632,-423.04055,-423.032884,-423.03194,-423.072697,9
73633,OC12COCC1C=CC2,2.0404,75.02,-0.2423,0.0189,0.2612,0.161115,30.45,-423.038364,-423.030711,-423.029767,-423.070601,9
73634,CC12CCCC1CC2=O,2.7399,81.62,-0.2318,-0.0174,0.2145,0.1831,33.155,-387.126417,-387.11795,-387.117006,-387.159355,9
73635,CC12CCCC1NC2=O,3.6037,78.47,-0.2392,0.0391,0.2782,0.17261,32.388,-403.200422,-403.192134,-403.191189,-403.232956,9
73636,CC12CCCC1OC2=N,2.6589,79.12,-0.2586,0.0331,0.2916,0.172676,31.86,-403.179282,-403.171199,-403.170255,-403.211567,9
73637,CC12CCCC1OC2=O,4.135,74.03,-0.2638,0.0153,0.2791,0.160694,30.829,-423.083718,-423.075776,-423.074832,-423.115946,9
73638,CC12CCCN1CC2=O,2.3518,78.42,-0.2275,-0.0226,0.205,0.171314,32.313,-403.161683,-403.15335,-403.152405,-403.194487,9
73639,CC12CCOC1CC2=O,1.6296,74.6,-0.2364,-0.0259,0.2106,0.159031,31.68,-423.046062,-423.03777,-423.036826,-423.079016,9
73640,CC12COCC1CC2=O,2.9528,74.87,-0.2364,-0.0221,0.2143,0.159233,31.442,-423.045004,-423.036731,-423.035787,-423.078064,9
73641,CC12COCC1NC2=O,3.7496,71.58,-0.2453,0.0301,0.2753,0.148774,30.614,-439.116662,-439.108646,-439.107702,-439.149012,9
73642,CC12COCC1OC2=N,2.8722,72.27,-0.2629,0.0259,0.2888,0.148718,30.15,-439.094657,-439.08682,-439.085876,-439.12682,9
73643,CC12COCC1OC2=O,4.335,67.22,-0.2665,0.0076,0.2741,0.136733,29.109,-458.998535,-458.990837,-458.989893,-459.030656,9
73644,CC12NCCC1OC2=N,3.4999,75.91,-0.2371,0.0278,0.2649,0.16124,31.296,-419.216804,-419.208841,-419.207897,-419.249005,9
73645,CC12NCCC1OC2=O,4.8805,70.77,-0.2414,0.0102,0.2515,0.149246,30.291,-439.121252,-439.113424,-439.11248,-439.153392,9
73646,CC12OCCC1CC2=O,3.3393,74.83,-0.2257,-0.0291,0.1967,0.158886,31.746,-423.046261,-423.037938,-423.036994,-423.07942,9
73647,CC12OCCC1NC2=O,4.2722,71.74,-0.2319,0.0261,0.258,0.148533,30.903,-439.119721,-439.111655,-439.110711,-439.152168,9
73648,CC12OCCC1OC2=N,2.9469,72.49,-0.2575,0.0186,0.2761,0.148478,30.396,-439.098181,-439.090313,-439.089369,-439.130387,9
73649,CC12OCCC1OC2=O,3.989,67.37,-0.2543,0.0003,0.2547,0.136491,29.389,-459.001753,-458.99402,-458.993076,-459.033903,9
73650,CC12OCOC1CC2=O,2.0285,67.77,-0.2348,-0.04,0.1948,0.134825,30.199,-458.969278,-458.96118,-458.960235,-459.002243,9
73651,NC12CCCC1OC2=O,4.3979,70.5,-0.2507,0.0118,0.2625,0.149401,30.638,-439.119041,-439.11096,-439.110015,-439.151823,9
73652,NC12COCC1NC2=O,2.8069,68.07,-0.2297,0.0232,0.2529,0.137944,30.234,-455.15962,-455.151665,-455.15072,-455.191994,9
73653,NC12COCC1OC2=N,1.9314,68.87,-0.2541,0.0178,0.272,0.137763,29.812,-455.138153,-455.130336,-455.129392,-455.17043,9
73654,NC12COCC1OC2=O,2.8561,63.6,-0.251,0.0015,0.2525,0.125492,28.961,-475.033715,-475.025869,-475.024925,-475.066335,9
73655,OC12CCCC1CC2=O,2.3913,75.17,-0.2433,-0.0225,0.2208,0.15955,31.965,-423.048065,-423.039774,-423.03883,-423.080861,9
73656,OC12CCCC1NC2=O,2.8843,71.38,-0.2478,0.0242,0.272,0.148713,31.393,-439.123885,-439.115648,-439.114704,-439.156656,9
73657,OC12CCCC1OC2=N,1.8251,72.27,-0.2684,0.0156,0.284,0.148747,30.87,-439.103258,-439.095236,-439.094291,-439.135764,9
73658,OC12CCCC1OC2=O,3.1998,67.16,-0.2659,-0.004,0.2619,0.136944,29.719,-459.005709,-458.997995,-458.997051,-459.0378,9
73659,OC12CCOC1CC2=O,1.2231,67.7,-0.2437,-0.0384,0.2053,0.135463,30.474,-458.968555,-458.960538,-458.959594,-459.001227,9
73660,OC12COCC1CC2=O,1.9403,68.4,-0.2483,-0.0309,0.2174,0.135985,30.064,-458.969465,-458.961639,-458.960695,-459.001715,9
73661,OC12COCC1NC2=N,2.8743,69.62,-0.2408,0.023,0.2638,0.136826,30.788,-455.134541,-455.126411,-455.125466,-455.167081,9
73662,OC12COCC1NC2=O,3.315,64.66,-0.2511,0.0115,0.2626,0.124958,29.59,-475.03888,-475.030971,-475.030027,-475.071405,9
73663,OC12COCC1OC2=N,1.96,65.5,-0.2648,0.007,0.2718,0.124825,29.127,-475.017434,-475.009715,-475.008771,-475.049666,9
73664,OC12COCC1OC2=O,3.3106,60.47,-0.2713,-0.0131,0.2581,0.112907,28.037,-494.919259,-494.91176,-494.910816,-494.951295,9
73665,CC12CCCC1CC=C2,0.1059,89.35,-0.2348,0.0316,0.2663,0.208593,33.318,-351.193755,-351.185609,-351.184665,-351.226195,9
73666,CC12CCCC1OC=N2,1.5685,77.55,-0.2457,0.0267,0.2725,0.173422,30.743,-403.194263,-403.186568,-403.185623,-403.226223,9
73667,CC12CCOC1CC=C2,1.4036,82.47,-0.2369,0.0233,0.2603,0.184457,31.881,-387.117128,-387.109137,-387.108193,-387.14956,9
73668,CC12CCOC1OC=N2,1.0694,70.32,-0.2581,0.0188,0.277,0.149829,29.018,-439.121591,-439.114177,-439.113233,-439.153329,9
73669,CC12COCC1CC=C2,1.4733,82.22,-0.2424,0.0229,0.2653,0.184907,31.609,-387.112064,-387.10414,-387.103196,-387.144514,9
73670,CC12COCC1OC=N2,1.9912,70.78,-0.2545,0.0205,0.275,0.149713,28.936,-439.111356,-439.10396,-439.103016,-439.143024,9
73671,CC12OCCC1CC=C2,1.4865,82.3,-0.2403,0.022,0.2623,0.184505,31.886,-387.120171,-387.112207,-387.111263,-387.152589,9
73672,CC12OCOC1CC=C2,1.5791,75.25,-0.2488,0.0119,0.2607,0.160609,30.268,-423.046936,-423.039218,-423.038274,-423.079124,9
73673,OC12CCCC1CC=C2,1.4806,82.14,-0.2426,0.0171,0.2597,0.185136,32.065,-387.122329,-387.114514,-387.11357,-387.154422,9
73674,OC12CCOC1CC=C2,1.9479,75.3,-0.238,0.008,0.246,0.160893,30.665,-423.043537,-423.035824,-423.034879,-423.075849,9
73675,OC12COCC1CC=C2,2.2793,75.41,-0.2431,0.011,0.2541,0.161318,30.357,-423.040527,-423.032931,-423.031987,-423.072575,9
73676,CC12CCCC1CCC2,0.0496,90.97,-0.2901,0.0772,0.3673,0.23259,34.743,-352.398029,-352.389663,-352.388719,-352.430572,9
73677,CC12CCCC1CCO2,1.3051,83.94,-0.2417,0.0798,0.3215,0.20857,33.281,-388.327477,-388.319329,-388.318385,-388.359772,9
73678,CC12CCCC1COC2,1.5614,83.68,-0.2459,0.0754,0.3213,0.208858,33.027,-388.31771,-388.309515,-388.30857,-388.350463,9
73679,CC12CCCC1OCC2,1.4968,83.63,-0.238,0.0753,0.3134,0.20856,33.251,-388.322459,-388.314193,-388.313248,-388.355063,9
73680,CC12CCCC1OCO2,1.4012,76.68,-0.2436,0.0765,0.3201,0.184349,31.856,-424.253575,-424.245447,-424.244502,-424.286398,9
73681,CC12CCOC1CCO2,0.6046,77.0,-0.2444,0.0788,0.3232,0.184195,31.976,-424.249802,-424.241652,-424.240708,-424.282365,9
73682,CC12CCOC1COC2,1.672,76.48,-0.2408,0.0773,0.3182,0.18483,31.539,-424.24103,-424.233064,-424.23212,-424.273358,9
73683,CC12CCOC1OCC2,2.7718,76.18,-0.2502,0.0728,0.323,0.185001,31.483,-424.251748,-424.243738,-424.242794,-424.284466,9
73684,CC12COCC1CCO2,1.8173,76.77,-0.2334,0.0762,0.3096,0.184758,31.592,-424.246308,-424.238329,-424.237385,-424.2787,9
73685,CC12COCC1COC2,1.4885,76.6,-0.2457,0.0799,0.3256,0.185139,31.284,-424.239329,-424.231407,-424.230463,-424.271698,9
73686,CC12COCC1OCO2,0.2372,69.39,-0.2447,0.0761,0.3208,0.160761,30.013,-460.169488,-460.161768,-460.160823,-460.201652,9
73687,CC12OCCC1CCO2,2.5579,76.53,-0.2447,0.0688,0.3134,0.184685,31.672,-424.258078,-424.250006,-424.249062,-424.291362,9
73688,OC12CCCC1CCC2,1.1826,84.13,-0.2554,0.0776,0.3329,0.20868,33.732,-388.327857,-388.319636,-388.318691,-388.360619,9
73689,OC12CCCC1COC2,2.0804,76.48,-0.2422,0.0746,0.3168,0.185033,31.989,-424.245552,-424.237617,-424.236673,-424.277714,9
73690,OC12CCCC1OCC2,2.1926,76.98,-0.2459,0.0746,0.3206,0.184954,32.071,-424.251344,-424.243441,-424.242497,-424.283487,9
73691,OC12CCOC1COC2,2.2349,69.58,-0.2376,0.0619,0.2995,0.16101,30.486,-460.166773,-460.158983,-460.158039,-460.199081,9
73692,OC12CCOC1OCC2,3.8524,69.15,-0.2536,0.067,0.3206,0.161041,30.463,-460.176141,-460.168255,-460.167311,-460.210646,9
73693,OC12COCC1COC2,1.0286,69.6,-0.2446,0.0661,0.3107,0.161234,30.294,-460.163184,-460.155424,-460.15448,-460.195432,9
73694,CC12CCCC3C1CC23,0.1939,89.09,-0.275,0.0906,0.3656,0.209018,32.28,-351.1279,-351.120288,-351.119344,-351.159338,9
73695,CC12CCCC3C1OC23,2.0853,81.4,-0.2299,0.0739,0.3039,0.184368,31.242,-387.044756,-387.037278,-387.036334,-387.076097,9
73696,CC12CCOC3C1CC23,1.3911,81.72,-0.2363,0.0929,0.3292,0.185081,30.798,-387.050496,-387.043157,-387.042213,-387.081718,9
73697,CC12CCOC3C1OC23,2.0948,74.17,-0.2361,0.0711,0.3072,0.160348,29.743,-422.965273,-422.958052,-422.957108,-422.99643,9
73698,CC12COCC3C1CC23,1.2961,82.07,-0.2405,0.096,0.3365,0.184991,30.688,-387.046304,-387.038897,-387.037953,-387.077654,9
73699,CC12COCC3C1CN23,2.3754,78.7,-0.2263,0.0855,0.3118,0.172967,30.115,-403.071938,-403.064495,-403.063551,-403.103475,9
73700,CC12COCC3C1OC23,0.9953,74.49,-0.2382,0.074,0.3122,0.160333,29.658,-422.961188,-422.953912,-422.952968,-422.992448,9
73701,CC12OCCC3C1CC23,1.1255,82.08,-0.2347,0.0977,0.3324,0.184873,30.897,-387.053436,-387.046052,-387.045108,-387.084714,9
73702,CC12OCCC3C1OC23,1.8766,74.54,-0.2329,0.0723,0.3052,0.160168,29.857,-422.96783,-422.960576,-422.959632,-422.999012,9
73703,CC12OCCN3C1CC23,0.4337,78.97,-0.2112,0.0943,0.3054,0.172616,30.43,-403.080051,-403.072712,-403.071768,-403.111308,9
73704,CC12OCOC3C1CC23,1.5274,74.26,-0.2464,0.0972,0.3436,0.16113,29.263,-422.980847,-422.973799,-422.972855,-423.011838,9
73705,CC12OCOC3C1NC23,1.0657,70.98,-0.2414,0.0796,0.3211,0.149467,28.583,-439.016006,-439.009054,-439.008109,-439.046925,9
73706,CC12OCOC3C1OC23,0.9652,66.89,-0.2437,0.0651,0.3088,0.136383,28.183,-458.892819,-458.885895,-458.884951,-458.923737,9
73707,OC12CCCC3C1CC23,1.5205,81.7,-0.2505,0.0776,0.3281,0.185504,31.055,-387.060163,-387.052877,-387.051933,-387.091245,9
73708,OC12CCCC3C1OC23,2.0054,73.85,-0.2455,0.0649,0.3105,0.161428,29.394,-422.977822,-422.970904,-422.96996,-423.008672,9
73709,OC12CCCN3C1CC23,2.1651,78.82,-0.2106,0.0722,0.2828,0.173136,30.647,-403.087592,-403.080319,-403.079375,-403.118677,9
73710,OC12CCOC3C1CC23,1.7885,74.43,-0.2414,0.0736,0.315,0.161495,29.592,-422.981391,-422.974361,-422.973417,-423.012287,9
73711,OC12CCOC3C1NC23,1.0221,70.76,-0.2451,0.0735,0.3186,0.150461,28.308,-439.021176,-439.014482,-439.013538,-439.051844,9
73712,OC12CCOC3C1OC23,0.9699,66.72,-0.2487,0.0574,0.3061,0.137283,28.001,-458.896302,-458.889601,-458.888657,-458.927005,9
73713,OC12COCC3C1CC23,0.5391,74.71,-0.2419,0.0732,0.3151,0.161419,29.46,-422.976771,-422.969702,-422.968758,-423.007749,9
73714,OC12COCC3C1OC23,1.4059,66.98,-0.253,0.0605,0.3135,0.137211,27.93,-458.891779,-458.885032,-458.884088,-458.922562,9
73715,CC12CCCC3CC1C23,0.1484,88.41,-0.2415,0.0885,0.3301,0.209093,32.715,-351.149123,-351.141381,-351.140437,-351.180625,9
73716,CC12CCCC3OC1C23,1.5598,81.06,-0.2215,0.0869,0.3084,0.18471,31.364,-387.070587,-387.063033,-387.062089,-387.101976,9
73717,CC12CCOC3CC1C23,1.3288,81.17,-0.2383,0.0892,0.3276,0.185216,31.155,-387.068142,-387.060667,-387.059722,-387.099484,9
73718,CC12CCOC3CN1C23,0.892,77.37,-0.2328,0.0804,0.3132,0.173178,30.545,-403.106258,-403.098763,-403.097819,-403.137758,9
73719,CC12COCC3CC1C23,1.4302,81.64,-0.2321,0.0927,0.3248,0.185007,31.148,-387.068545,-387.061036,-387.060092,-387.099873,9
73720,CC12COCC3CC1N23,0.5576,77.97,-0.2287,0.0873,0.316,0.173177,30.456,-403.112702,-403.105239,-403.104295,-403.144064,9
73721,CC12COCC3CN1C23,1.5643,77.92,-0.2281,0.0834,0.3115,0.173061,30.501,-403.106997,-403.099515,-403.098571,-403.138384,9
73722,CC12COCC3OC1C23,2.5757,74.39,-0.2258,0.0792,0.305,0.160437,29.836,-422.982696,-422.975308,-422.974363,-423.014052,9
73723,CC12OCCC3CC1C23,1.307,81.36,-0.2217,0.0864,0.3081,0.184782,31.354,-387.067922,-387.060351,-387.059407,-387.0994,9
73724,CC12OCCC3OC1C23,1.4987,74.05,-0.2127,0.074,0.2867,0.160428,29.995,-422.986663,-422.979312,-422.978368,-423.017953,9
73725,CC12OCOC3CC1C23,1.8312,73.74,-0.2455,0.0875,0.333,0.160906,29.704,-422.99849,-422.99124,-422.990295,-423.02967,9
73726,OC12CCCC3CC1C23,1.2251,80.99,-0.2381,0.0799,0.318,0.185314,31.65,-387.07356,-387.066081,-387.065137,-387.104824,9
73727,OC12CCCC3OC1C23,0.8289,73.61,-0.2185,0.0715,0.29,0.161112,30.186,-422.993564,-422.986332,-422.985388,-423.024649,9
73728,OC12CCOC3CC1C23,1.9683,73.83,-0.2431,0.0731,0.3162,0.161432,30.076,-422.991886,-422.984683,-422.983739,-423.022981,9
73729,OC12COCC3CC1C23,0.9125,74.22,-0.2313,0.0696,0.3009,0.161318,30.028,-422.991176,-422.983966,-422.983022,-423.022222,9
73730,OC12COCC3OC1C23,1.2819,66.94,-0.2246,0.059,0.2836,0.136831,28.646,-458.904171,-458.897125,-458.896181,-458.93519,9
73731,CC1=C(C#C)C(=N)OC1,3.7873,84.09,-0.2357,-0.0432,0.1925,0.123252,31.778,-400.752195,-400.743595,-400.742651,-400.785395,9
73732,CC1=C(C(=O)CC1)C#C,4.0427,86.72,-0.2373,-0.0488,0.1886,0.134194,32.867,-384.713681,-384.704718,-384.703774,-384.747563,9
73733,CC1=C(C(=O)NC1)C#C,4.6332,82.2,-0.2391,-0.0408,0.1983,0.123081,32.52,-400.778267,-400.769275,-400.76833,-400.812217,9
73734,CC1=C(C(=O)OC1)C#C,5.1666,78.29,-0.252,-0.0551,0.197,0.111117,30.806,-420.654989,-420.646525,-420.645581,-420.688176,9
73735,CC1=C(C#N)C(=N)OC1,6.2365,77.8,-0.2627,-0.0665,0.1962,0.112964,29.68,-416.855869,-416.847634,-416.846689,-416.888897,9
73736,CC1=C(C(=O)CC1)C#N,6.7185,80.06,-0.258,-0.0708,0.1871,0.123986,30.71,-400.818236,-400.809646,-400.808702,-400.851946,9
73737,CC1=C(C(=O)NC1)C#N,7.4948,75.7,-0.2641,-0.0645,0.1996,0.11293,30.317,-416.882373,-416.873813,-416.872869,-416.915941,9
73738,CC1=C(C(=O)OC1)C#N,6.816,71.95,-0.2901,-0.0793,0.2108,0.100842,28.674,-436.757489,-436.749399,-436.748455,-436.7905,9
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73779,CC1=C(N)C(=O)OC1=N,3.6619,75.07,-0.2307,-0.0649,0.1658,0.112728,31.193,-454.021785,-454.013201,-454.012257,-454.055524,9
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73784,CC1=C(C(=O)CCC1)C,3.6679,87.77,-0.2316,-0.039,0.1926,0.182416,34.927,-387.149923,-387.140535,-387.139591,-387.18421,9
73785,CC1=C(NCCC1=O)C,5.1613,85.5,-0.2022,-0.0222,0.1801,0.17128,34.609,-403.203212,-403.193824,-403.19288,-403.237631,9
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74047,CC1=CC(=O)C(=N)OC1,6.3373,77.17,-0.2514,-0.0738,0.1776,0.123833,30.317,-437.919161,-437.910676,-437.909732,-437.953343,9
74048,CC1=CC(=O)C(=O)CC1,6.0402,78.47,-0.2307,-0.081,0.1497,0.135501,31.074,-421.880413,-421.871986,-421.871042,-421.913819,9
74049,CC1=CC(=O)C(=O)NC1,7.2393,75.62,-0.2365,-0.0718,0.1647,0.124641,30.44,-437.949779,-437.941387,-437.940442,-437.983257,9
74050,NC1=CC(=O)C(=N)NC1,7.5529,78.32,-0.2257,-0.0479,0.1777,0.12684,30.971,-434.112073,-434.103933,-434.102988,-434.144773,9
74051,NC1=CC(=O)C(=N)OC1,8.0029,75.11,-0.2356,-0.0537,0.1819,0.113467,30.183,-453.975634,-453.96752,-453.966575,-454.008672,9
74052,C1CC(=O)C(=O)C=C1N,8.1738,77.0,-0.2165,-0.0598,0.1567,0.124959,31.094,-437.94041,-437.932106,-437.931162,-437.973472,9
74053,C1C(=CC(=O)C(=O)N1)N,8.8982,73.43,-0.2257,-0.0516,0.1741,0.114018,30.426,-454.006028,-453.99781,-453.996866,-454.039203,9
74054,CC1(CC(=CC1=O)N)C,5.75,84.27,-0.2142,-0.0087,0.2055,0.170515,36.172,-403.210113,-403.200671,-403.199727,-403.244005,9
74055,CC1(O)CC(N)=CC1=O,5.635,77.31,-0.2226,-0.0179,0.2047,0.147109,34.715,-439.139112,-439.130071,-439.129127,-439.172468,9
74056,CC1=CC(=O)C(C1)(C)C,3.8885,86.47,-0.2286,-0.037,0.1917,0.181053,36.18,-387.150846,-387.141221,-387.140277,-387.185146,9
74057,CC1=CC(=O)C(N1)(C)C,4.9149,83.58,-0.2113,-0.021,0.1903,0.169558,36.114,-403.20829,-403.198698,-403.197754,-403.242152,9
74058,CC1=CC(=O)C(C)(O)C1,3.5703,79.48,-0.2363,-0.0475,0.1888,0.15754,34.799,-423.078247,-423.069013,-423.068069,-423.112037,9
74059,CC1=CC(=O)C(C1)C#C,4.275,83.11,-0.2338,-0.0452,0.1887,0.134309,32.631,-384.701861,-384.693018,-384.692074,-384.735885,9
74060,CC1=CC(=O)C(C1)C#N,6.6186,78.03,-0.2583,-0.0622,0.1961,0.124108,30.497,-400.809131,-400.800677,-400.799733,-400.842907,9
74061,NC1=CC(=O)C(C1)C#C,6.2045,80.94,-0.2204,-0.0163,0.2041,0.123841,32.622,-400.761291,-400.752629,-400.751684,-400.79488,9
74062,NC1=CC(=O)C(C1)C#N,8.3986,75.89,-0.2419,-0.0321,0.2099,0.113602,30.528,-416.869479,-416.861159,-416.860215,-416.9029,9
74063,CC1=CC(=N)N(C1)C=O,6.6839,80.89,-0.239,-0.0369,0.2022,0.136115,31.076,-418.056726,-418.048156,-418.047211,-418.09021,9
74064,CC1=CC(=O)C(C1)C=O,3.7041,77.58,-0.2439,-0.0519,0.192,0.134617,31.188,-421.885342,-421.876688,-421.875744,-421.91932,9
74065,CC1=CC(=O)N(C1)C=N,6.314,80.5,-0.2354,-0.0369,0.1985,0.136101,31.225,-418.059098,-418.050403,-418.049459,-418.092792,9
74066,CC1=CC(=O)N(C1)C=O,7.1223,75.28,-0.2453,-0.0494,0.1959,0.123746,30.245,-437.959547,-437.951063,-437.950119,-437.992992,9
74067,NC1=CC(=N)N(C1)C=O,8.1853,78.43,-0.2227,-0.0152,0.2075,0.125541,30.974,-434.109651,-434.10133,-434.100385,-434.142693,9
74068,NC1=CC(=O)C(C1)C=O,5.4375,75.41,-0.2277,-0.0272,0.2005,0.124232,31.121,-437.945927,-437.937481,-437.936537,-437.979448,9
74069,NC1=CC(=O)N(C1)C=N,7.792,78.26,-0.2257,-0.0153,0.2104,0.125521,31.156,-434.113015,-434.104557,-434.103612,-434.14626,9
74070,C1C(=CC(=O)N1C=O)N,8.8257,73.2,-0.2358,-0.0265,0.2093,0.113143,30.235,-454.014584,-454.00632,-454.005375,-454.04757,9
74071,CC12CC1C(N)=CC2=O,5.711,81.13,-0.2142,-0.0165,0.1977,0.14824,32.934,-401.986881,-401.978442,-401.977498,-402.019368,9
74072,CC12NC1C(N)=CC2=O,5.691,77.73,-0.2162,-0.024,0.1922,0.136707,32.134,-418.02198,-418.013687,-418.012743,-418.05438,9
74073,CC12OC1C(N)=CC2=O,5.5204,73.82,-0.2226,-0.0365,0.186,0.123763,31.627,-437.903853,-437.895561,-437.894617,-437.936323,9
74074,CC1=CC(=O)C2(C)CC12,3.9481,83.27,-0.2315,-0.0425,0.189,0.158718,33.043,-385.928441,-385.919755,-385.918811,-385.961418,9
74075,CC1=CC(=O)C2(C)CN12,3.3257,79.95,-0.2353,-0.0443,0.191,0.146955,32.145,-401.971824,-401.963281,-401.962336,-402.004713,9
74076,CC1=CC(=O)C2(C)NC12,4.2048,79.73,-0.2282,-0.0491,0.179,0.147106,32.356,-401.963706,-401.955121,-401.954177,-401.996618,9
74077,CC1=CC(=O)C2(C)OC12,3.8241,75.63,-0.2374,-0.0623,0.1752,0.134194,31.792,-421.844963,-421.836397,-421.835452,-421.877945,9
74078,CC1=CC(=O)C2(O)CC12,3.5562,76.26,-0.2446,-0.0546,0.19,0.135064,31.724,-421.850147,-421.841888,-421.840944,-421.882639,9
74079,NC1=CC(=O)C2(O)CC12,5.7516,74.16,-0.2198,-0.0266,0.1932,0.124516,31.675,-437.910353,-437.902251,-437.901306,-437.942493,9
74080,CC1=CC(=O)C2(C1)CC2,4.0303,84.7,-0.2321,-0.0358,0.1962,0.1593,32.231,-385.931948,-385.923523,-385.922579,-385.964958,9
74081,CC1=CC(=O)C2(N1)CC2,5.0189,81.97,-0.2106,-0.0232,0.1874,0.14769,32.161,-401.984031,-401.975616,-401.974672,-402.01692,9
74082,CC1=CC(=O)C2(CN2)C1,3.6009,81.43,-0.2409,-0.0462,0.1947,0.148252,31.205,-401.973593,-401.965355,-401.964411,-402.006437,9
74083,CC1=CC(=O)C2(CO2)C1,4.7207,77.52,-0.2357,-0.051,0.1848,0.135004,30.729,-421.847976,-421.839741,-421.838797,-421.880996,9
74084,C1CC12CC(=CC2=O)N,5.8247,82.44,-0.2185,-0.0092,0.2093,0.148794,32.188,-401.990151,-401.981937,-401.980992,-402.02272,9
74085,NC1=CC(=O)C2(CN2)C1,5.5684,79.22,-0.2261,-0.0178,0.2083,0.137765,31.193,-418.033374,-418.025309,-418.024365,-418.065831,9
74086,NC1=CC(=O)C2(CO2)C1,6.5426,75.49,-0.2217,-0.0222,0.1995,0.124522,30.711,-437.907756,-437.899705,-437.898761,-437.940361,9
74087,CC12CC1C(=O)C=C2N,5.9714,80.72,-0.2121,-0.016,0.1961,0.148248,32.953,-401.984732,-401.976345,-401.9754,-402.017096,9
74088,CC12CN1C(=O)C=C2N,6.7125,76.85,-0.2238,-0.0193,0.2046,0.136434,32.099,-418.032349,-418.024077,-418.023133,-418.064641,9
74089,CC12NC1C(=O)C=C2N,6.1011,77.35,-0.2155,-0.0238,0.1917,0.136759,32.1,-418.019691,-418.011465,-418.010521,-418.051977,9
74090,CC12OC1C(=O)C=C2N,5.9894,73.48,-0.2224,-0.0364,0.186,0.123789,31.609,-437.901679,-437.893455,-437.892511,-437.934018,9
74091,CC1=CC(=O)C2CC12C,4.2905,83.05,-0.2303,-0.0418,0.1885,0.158852,32.967,-385.92664,-385.918091,-385.917147,-385.959359,9
74092,CC1=CC(=O)C2CC12O,4.6777,75.82,-0.2347,-0.0481,0.1866,0.134989,31.908,-421.847088,-421.838782,-421.837837,-421.879595,9
74093,CC1=CC(=O)C2NC12C,4.6231,79.49,-0.2276,-0.0485,0.1791,0.147157,32.307,-401.961671,-401.953182,-401.952238,-401.994425,9
74094,CC1=CC(=O)C2OC12C,4.2841,75.43,-0.2376,-0.0621,0.1755,0.134278,31.714,-421.8429,-421.834458,-421.833514,-421.87567,9
74095,CC1=CC(=O)N2CC12C,5.0947,79.33,-0.2448,-0.0447,0.2,0.147115,32.028,-401.975109,-401.966694,-401.96575,-402.007752,9
74096,NC1=CC(=O)C2CC12O,5.7335,73.66,-0.2155,-0.0243,0.1912,0.124783,31.427,-437.906327,-437.898355,-437.897411,-437.93836,9
74097,CC1=CC(=O)C2CC1C2,4.092,82.75,-0.2301,-0.0414,0.1887,0.161198,30.325,-385.919304,-385.911702,-385.910758,-385.951141,9
74098,CC1=CC(=O)C2CC1O2,4.107,75.26,-0.2283,-0.0536,0.1747,0.136768,29.073,-421.834023,-421.826543,-421.825599,-421.865865,9
74099,NC1=CC(=O)C2CC1C2,5.7935,80.64,-0.2124,-0.0151,0.1973,0.150601,30.249,-401.97762,-401.970206,-401.969262,-402.009086,9
74100,NC1=CC(=O)C2CC1N2,5.845,77.14,-0.2128,-0.0197,0.1931,0.139119,29.5,-418.008489,-418.001216,-418.000272,-418.039875,9
74101,NC1=CC(=O)C2CC1O2,5.6737,73.32,-0.2148,-0.0278,0.187,0.126293,28.871,-437.892365,-437.885148,-437.884203,-437.923745,9
74102,CC1=CC(=O)C2CC2C1,4.1959,83.67,-0.2297,-0.0385,0.1912,0.160432,31.422,-385.928439,-385.920377,-385.919433,-385.960936,9
74103,CC1=CC(=O)C2CC2N1,5.6832,80.89,-0.2051,-0.0203,0.1848,0.148954,31.403,-401.982177,-401.974068,-401.973124,-402.014726,9
74104,CC1=CC(=O)C2CN2C1,3.8812,80.56,-0.2314,-0.0481,0.1834,0.148479,30.595,-401.959895,-401.951951,-401.951007,-401.992293,9
74105,CC1=CC(=O)C2NC2C1,4.1855,80.43,-0.2303,-0.0425,0.1878,0.148958,30.619,-401.96761,-401.959669,-401.958725,-402.000066,9
74106,CC1=CC(=O)C2OC2C1,4.3345,76.74,-0.2417,-0.0535,0.1882,0.136075,29.895,-421.84976,-421.841894,-421.84095,-421.8822,9
74107,CC1=CC(=O)N2CC2C1,4.7488,79.88,-0.2388,-0.0362,0.2026,0.148569,30.546,-401.968441,-401.96041,-401.959466,-402.001243,9
74108,NC1=CC(=O)C2CC2C1,5.5226,81.58,-0.2155,-0.0176,0.1979,0.149969,31.225,-401.985458,-401.977642,-401.976698,-402.017535,9
74109,NC1=CC(=O)C2CN2C1,5.4245,78.43,-0.2214,-0.0257,0.1957,0.13801,30.436,-418.017347,-418.009642,-418.008698,-418.049311,9
74110,NC1=CC(=O)C2NC2C1,5.4221,78.42,-0.2132,-0.022,0.1912,0.138464,30.488,-418.02487,-418.017148,-418.016204,-418.056929,9
74111,NC1=CC(=O)C2OC2C1,5.8489,74.71,-0.2214,-0.0324,0.189,0.125545,29.831,-437.907308,-437.899637,-437.898693,-437.939361,9
74112,NC1=CC(=O)N2CC2C1,6.2724,77.88,-0.2194,-0.018,0.2014,0.137957,30.409,-418.024902,-418.01706,-418.016115,-418.057537,9
74113,CC1=CC(=O)C2CCC12,4.1086,82.9,-0.2269,-0.0366,0.1903,0.160232,30.914,-385.92747,-385.919338,-385.918394,-385.960534,9
74114,CC1=CC(=O)C2COC12,2.7265,75.72,-0.2401,-0.0495,0.1906,0.136535,29.175,-421.846726,-421.838934,-421.83799,-421.879233,9
74115,CC1=CC(=O)C2OCC12,5.1754,76.11,-0.2293,-0.0505,0.1788,0.136455,29.187,-421.842188,-421.834393,-421.833449,-421.874675,9
74116,CC1=CC(=O)N2CCC12,4.7745,79.17,-0.2368,-0.0281,0.2087,0.149272,29.759,-401.982538,-401.974712,-401.973768,-402.014903,9
74117,NC1=CC(=O)C2CCC12,5.8875,80.58,-0.2124,-0.0085,0.204,0.149668,30.908,-401.986385,-401.978423,-401.977478,-402.01908,9
74118,NC1=CC(=O)C2COC12,4.3868,73.57,-0.2257,-0.0234,0.2023,0.126185,28.921,-437.905853,-437.898337,-437.897393,-437.937925,9
74119,NC1=CC(=O)C2OCC12,7.1684,73.96,-0.2152,-0.0229,0.1923,0.125865,29.182,-437.901407,-437.893772,-437.892828,-437.933543,9
74120,NC1=CC(=O)N2CCC12,6.1767,76.53,-0.2208,-0.006,0.2149,0.138677,29.674,-418.037611,-418.030029,-418.029085,-418.069515,9
74121,CC1=CC(=O)C=CCC1,4.4086,87.02,-0.2373,-0.0581,0.1792,0.1602,32.094,-385.93096,-385.922486,-385.921542,-385.964338,9
74122,CC1=CC(=O)C=CCN1,5.9216,84.21,-0.2125,-0.0434,0.1691,0.14891,32.03,-401.9835,-401.974976,-401.974032,-402.016713,9
74123,CC1=CC(=O)C=CNC1,5.9851,84.12,-0.2142,-0.0417,0.1726,0.149208,31.821,-401.982788,-401.974386,-401.973442,-402.015779,9
74124,C1CC(=CC(=O)C=C1)N,5.7823,85.23,-0.214,-0.0403,0.1737,0.149719,31.921,-401.988379,-401.980143,-401.979199,-402.021229,9
74125,C1C(=CC(=O)C=CN1)N,6.751,81.97,-0.2095,-0.0278,0.1818,0.138672,31.551,-418.036708,-418.028541,-418.027596,-418.069344,9
74126,CC1=CC(=N)NC(=O)C1,1.9248,81.05,-0.251,-0.0396,0.2115,0.13732,30.998,-418.082589,-418.074336,-418.073392,-418.115741,9
74127,CC1=CC(=N)OC(=O)C1,3.8368,76.85,-0.2632,-0.0476,0.2156,0.124154,30.137,-437.953568,-437.945338,-437.944394,-437.98719,9
74128,CC1=CC(=O)[CH-]C(=[NH2+])N1,7.1271,80.68,-0.2037,-0.002,0.2017,0.137546,32.503,-418.077371,-418.068875,-418.067931,-418.110176,9
74129,CC1=CC(=O)CC(=O)C1,4.2401,78.47,-0.2447,-0.0575,0.1872,0.135003,31.217,-421.892279,-421.883863,-421.882919,-421.925686,9
74130,CC1=CC(=O)NC(=N)C1,2.4128,79.72,-0.2511,-0.047,0.2041,0.137156,31.057,-418.080407,-418.071997,-418.071053,-418.114989,9
74131,CC1=CC(=O)OC(=N)C1,4.1699,75.32,-0.2732,-0.057,0.2162,0.124268,30.074,-437.952102,-437.943943,-437.942999,-437.985284,9
74132,NC1=CC(=N)NC(=O)C1,3.4582,78.83,-0.2185,-0.0239,0.1946,0.126696,30.91,-434.136994,-434.128951,-434.128007,-434.169795,9
74133,NC1=CC(=N)OC(=O)C1,5.4038,74.77,-0.2269,-0.0299,0.197,0.113531,30.075,-454.008615,-454.000592,-453.999648,-454.041866,9
74134,C1C(=O)CC(=O)C=C1N,5.7584,76.64,-0.231,-0.0328,0.1981,0.124565,31.092,-437.950857,-437.942663,-437.941719,-437.983815,9
74135,NC1=CC(=O)NC(=N)C1,4.0419,77.41,-0.2278,-0.0277,0.2001,0.126615,31.016,-434.137184,-434.12906,-434.128116,-434.17025,9
74136,[NH3+]C1=CC(=O)NC(=O)[CH-]1,12.3148,75.53,-0.1729,-0.0275,0.1453,0.114579,30.294,-453.968011,-453.959866,-453.958922,-454.001125,9
74137,NC1=CC(=O)OC(=N)C1,5.9425,73.09,-0.239,-0.0347,0.2043,0.113729,30.053,-454.010409,-454.00244,-454.001495,-454.043149,9
74138,CC1(CC(=O)C=C1N)C,5.9189,83.85,-0.2135,-0.0079,0.2056,0.170466,36.238,-403.207097,-403.197709,-403.196764,-403.240948,9
74139,CC1(C(=CC(=O)N1)N)C,5.867,79.44,-0.2183,0.0023,0.2206,0.159278,35.849,-419.27143,-419.262211,-419.261266,-419.304559,9
74140,CC1(C)OC(=N)C=C1N,6.0919,81.86,-0.2119,0.0015,0.2134,0.158959,35.485,-419.248058,-419.238909,-419.237965,-419.281212,9
74141,CC1(C(=CC(=O)O1)N)C,6.8,75.72,-0.2314,-0.0078,0.2236,0.146806,34.539,-439.15615,-439.147143,-439.146198,-439.18919,9
74142,CC1(O)CC(=O)C=C1N,5.2186,76.98,-0.2181,-0.0148,0.2033,0.147268,34.571,-439.135888,-439.127034,-439.12609,-439.168877,9
74143,CC1=CC(=N)OC1(C)C,4.0277,84.89,-0.2359,-0.0197,0.2162,0.169604,35.567,-403.197837,-403.188464,-403.18752,-403.231405,9
74144,CC1=CC(=O)CC1(C)C,4.1656,86.34,-0.2289,-0.0366,0.1923,0.181057,36.234,-387.147463,-387.137897,-387.136953,-387.18192,9
74145,CC1=CC(=O)CC1(C)O,4.6837,79.22,-0.2334,-0.041,0.1924,0.157135,35.27,-423.074143,-423.064764,-423.063819,-423.108062,9
74146,CC1=CC(=O)NC1(C)C,4.75,82.35,-0.2351,-0.0182,0.2169,0.169634,36.155,-403.217504,-403.207835,-403.206891,-403.252088,9
74147,CC1=CC(=O)OC1(C)C,5.3472,78.53,-0.2589,-0.0334,0.2255,0.157491,34.56,-423.100222,-423.091003,-423.090058,-423.13371,9
74148,CC1=CC(=N)OC11CC1,4.7065,84.1,-0.2236,-0.0256,0.1981,0.147643,31.691,-401.967184,-401.958997,-401.958053,-401.999771,9
74149,CC1=CC(=O)CC12CC2,4.3193,85.02,-0.2284,-0.0364,0.1919,0.159081,32.454,-385.927212,-385.918769,-385.917825,-385.960413,9
74150,CC1=CC(=O)CC11CN1,4.5674,81.62,-0.2325,-0.0452,0.1873,0.14776,31.566,-401.967506,-401.959171,-401.958226,-402.000757,9
74151,CC1=CC(=O)CC11CO1,3.5203,77.43,-0.24,-0.0505,0.1895,0.134977,30.856,-421.850901,-421.842699,-421.841755,-421.883853,9
74152,CC1=CC(=O)NC12CC2,4.889,81.34,-0.2291,-0.0212,0.2078,0.147525,32.421,-401.99247,-401.983891,-401.982947,-402.025958,9
74153,CC1=CC(=O)OC12CC2,5.3923,77.64,-0.252,-0.0365,0.2155,0.135534,30.663,-421.873486,-421.865457,-421.864513,-421.905996,9
74154,NC1=CC(=N)OC11CC1,5.9664,80.9,-0.2087,-0.0042,0.2045,0.136943,31.587,-418.019963,-418.01202,-418.011076,-418.052093,9
74155,C1CC12CC(=O)C=C2N,5.916,82.31,-0.2145,-0.0104,0.204,0.148591,32.346,-401.985333,-401.97714,-401.976196,-402.017947,9
74156,NC1=CC(=O)CC11CN1,6.1805,78.88,-0.221,-0.0219,0.1991,0.137423,31.28,-418.024844,-418.016864,-418.01592,-418.057318,9
74157,NC1=CC(=O)CC11CO1,4.6958,74.98,-0.2266,-0.0255,0.2011,0.125035,30.199,-437.910909,-437.90319,-437.902246,-437.943048,9
74158,C1CC12C(=CC(=O)N2)N,5.8541,78.16,-0.2198,-0.0036,0.2162,0.137168,32.06,-418.045119,-418.037022,-418.036078,-418.077326,9
74159,C1CC12C(=CC(=O)O2)N,6.7173,74.54,-0.2309,-0.014,0.2169,0.124835,30.614,-437.928056,-437.920263,-437.919319,-437.960083,9
74160,CC1=CC(=N)OC1C#C,3.6446,80.97,-0.2484,-0.0297,0.2187,0.123165,31.629,-400.741815,-400.733311,-400.732366,-400.775033,9
74161,CC1=CC(=[NH2+])O[C-]1C#N,6.2051,80.18,-0.2069,-0.0203,0.1866,0.112999,31.229,-416.862318,-416.853766,-416.852822,-416.895499,9
74162,CC1=CC(=O)CC1C#C,3.6646,82.61,-0.2373,-0.0445,0.1928,0.134366,32.631,-384.702336,-384.693528,-384.692584,-384.736206,9
74163,CC1=CC(=O)CC1C#N,3.3601,77.42,-0.2546,-0.0612,0.1934,0.12411,30.54,-400.80905,-400.800614,-400.79967,-400.842691,9
74164,CC1=CC(=O)NC1C#C,4.2884,78.12,-0.2454,-0.029,0.2165,0.123333,32.177,-400.76579,-400.757094,-400.75615,-400.799233,9
74165,CC1=CC(=O)OC1C#C,5.1786,74.49,-0.2692,-0.0441,0.2251,0.111026,30.631,-420.643473,-420.635121,-420.634176,-420.67662,9
74166,NC1=CC(=N)OC1C#C,4.9958,78.38,-0.2205,-0.0078,0.2127,0.112675,31.336,-416.795733,-416.787544,-416.786599,-416.828462,9
74167,NC1=CC(=O)CC1C#C,5.3824,80.56,-0.2229,-0.0175,0.2054,0.12425,32.179,-400.762376,-400.753966,-400.753021,-400.795505,9
74168,NC1=CC(=O)CC1C#N,4.0833,75.43,-0.2394,-0.0342,0.2052,0.113844,30.228,-416.868634,-416.860533,-416.859589,-416.901656,9
74169,NC1=CC(=O)NC1C#C,5.572,75.58,-0.2285,-0.0083,0.2202,0.112982,31.768,-416.82034,-416.812019,-416.811075,-416.853156,9
74170,NC1=CC(=O)OC1C#C,6.6145,72.04,-0.2414,-0.02,0.2214,0.100583,30.354,-436.699916,-436.691885,-436.690941,-436.732545,9
74171,CC1=CC(=[NH2+])O[C-]1C=O,5.3801,81.27,-0.2037,-0.0347,0.169,0.123788,31.876,-437.938676,-437.929954,-437.92901,-437.972135,9
74172,CC1=CC(=O)CC1C=O,2.1127,77.9,-0.245,-0.0595,0.1856,0.134356,31.428,-421.881338,-421.872542,-421.871598,-421.915861,9
74173,NC1=CC(=[NH2+])O[C-]1C=O,6.3229,78.18,-0.1942,-0.0217,0.1725,0.113048,31.785,-453.988312,-453.979898,-453.978954,-454.021048,9
74174,NC1=CC(=O)CC1C=O,3.5471,75.04,-0.227,-0.0545,0.1725,0.124269,30.76,-437.943306,-437.934987,-437.934043,-437.976944,9
74175,[NH3+]C1=CC(=O)O[C-]1C=O,13.0488,79.95,-0.1773,-0.0389,0.1384,0.100611,29.277,-473.805098,-473.797031,-473.796087,-473.837935,9
74176,CC1=CC(=N)OC2CC12,3.8662,82.67,-0.2305,-0.0254,0.2051,0.148736,30.76,-401.964042,-401.956141,-401.955197,-401.996435,9
74177,CC1=CC(=O)CC2CC12,4.1351,84.15,-0.2296,-0.0423,0.1873,0.160255,31.517,-385.927125,-385.919024,-385.91808,-385.959759,9
74178,CC1=CC(=O)CC2CN12,3.803,81.56,-0.23,-0.0429,0.1871,0.148181,30.783,-401.964185,-401.956006,-401.955062,-401.997857,9
74179,CC1=CC(=O)CC2NC12,4.91,80.58,-0.2323,-0.0455,0.1867,0.148715,30.739,-401.966478,-401.958472,-401.957528,-401.999163,9
74180,CC1=CC(=O)CC2OC12,3.9546,76.56,-0.2411,-0.0574,0.1837,0.135851,30.027,-421.848967,-421.84104,-421.840096,-421.881615,9
74181,CC1=CC(=O)CN2CC12,3.7279,80.96,-0.2188,-0.0515,0.1673,0.148258,30.736,-401.959119,-401.951106,-401.950162,-401.991704,9
74182,CC1=CC(=O)NC2CC12,4.5139,79.94,-0.2327,-0.0254,0.2074,0.149313,31.037,-401.992377,-401.984413,-401.983469,-402.024759,9
74183,CC1=CC(=O)OC2CC12,5.3331,76.29,-0.2541,-0.0404,0.2137,0.136495,29.831,-421.864874,-421.857118,-421.856174,-421.897158,9
74184,NC1=CC(=N)OC2CC12,6.0804,79.79,-0.2067,-0.0075,0.1992,0.138212,30.539,-418.01431,-418.006665,-418.005721,-418.046326,9
74185,NC1=CC(=O)CC2CC12,5.5846,82.11,-0.213,-0.019,0.194,0.149834,31.276,-401.985231,-401.977398,-401.976453,-402.017424,9
74186,NC1=CC(=O)CC2NC12,6.0501,78.72,-0.2165,-0.024,0.1925,0.138345,30.438,-418.023733,-418.016015,-418.01507,-418.055958,9
74187,NC1=CC(=O)CC2OC12,5.0973,74.88,-0.2233,-0.0352,0.1881,0.12541,29.784,-437.906766,-437.899113,-437.898169,-437.938952,9
74188,NC1=CC(=O)CN2CC12,5.5304,78.83,-0.2094,-0.0277,0.1817,0.137785,30.559,-418.016917,-418.009163,-418.008219,-418.049029,9
74189,NC1=CC(=O)NC2CC12,5.5132,77.5,-0.2139,-0.0049,0.209,0.138783,30.789,-418.047825,-418.040121,-418.039177,-418.079795,9
74190,NC1=CC(=O)OC2CC12,6.7767,73.96,-0.2245,-0.017,0.2075,0.125959,29.653,-437.922011,-437.914509,-437.913565,-437.95386,9
74191,CC1=CC(=O)CC=CC1,3.8769,85.08,-0.2272,-0.0438,0.1834,0.159573,32.369,-385.926844,-385.918379,-385.917435,-385.959963,9
74192,CC1=CC(=O)NC=CC1,3.6435,82.36,-0.2186,-0.0269,0.1918,0.149115,31.608,-402.000428,-401.992118,-401.991174,-402.033429,9
74193,CC1=CC(=O)NC=NC1,1.7343,78.22,-0.25,-0.0423,0.2076,0.13776,30.304,-418.05669,-418.048621,-418.047677,-418.089431,9
74194,CC1=CC(=O)OC=NC1,3.4374,73.71,-0.2646,-0.0527,0.212,0.124385,29.66,-437.925744,-437.917658,-437.916714,-437.958748,9
74195,C1C=CCC(=O)C=C1N,5.2648,82.99,-0.2126,-0.0235,0.1891,0.14908,32.166,-401.984566,-401.97635,-401.975406,-402.017219,9
74196,C1C=CNC(=O)C=C1N,4.5125,81.52,-0.2069,-0.02,0.1869,0.138615,31.428,-418.056427,-418.048167,-418.047223,-418.090193,9
74197,C1C(=CC(=O)NC=N1)N,3.4597,76.3,-0.2193,-0.0203,0.199,0.127031,30.357,-434.114813,-434.106838,-434.105894,-434.147274,9
74198,C1C(=CC(=O)OC=N1)N,5.331,71.75,-0.2311,-0.0293,0.2018,0.113727,29.653,-453.984821,-453.976889,-453.975945,-454.017436,9
74199,CC1=CC(=[NH2+])O[CH-]C1=O,7.0708,82.87,-0.1745,-0.0584,0.1161,0.123611,31.879,-437.909555,-437.901128,-437.900184,-437.942348,9
74200,CC1=CC(=O)CCC1=O,0.7376,78.36,-0.2526,-0.0885,0.1641,0.135789,30.952,-421.893078,-421.884694,-421.88375,-421.9264,9
74201,CC1=CC(=O)[CH-]OC1=[NH2+],7.7066,82.54,-0.1754,-0.0626,0.1128,0.123743,31.841,-437.902854,-437.894473,-437.893528,-437.935525,9
74202,C1CC(=O)C(=CC1=O)N,2.7109,77.48,-0.2339,-0.0761,0.1578,0.125321,30.686,-437.954839,-437.946777,-437.945833,-437.987499,9
74203,CC1=CC(=N)OCC=C1,3.4971,86.06,-0.2271,-0.0524,0.1748,0.148871,31.261,-401.971202,-401.963021,-401.962077,-402.003963,9
74204,CC1=CC(=O)CCC=C1,3.7512,88.17,-0.2346,-0.0632,0.1713,0.160124,32.135,-385.934233,-385.925766,-385.924822,-385.967497,9
74205,CC1=CC(=O)NCC=C1,4.1726,82.77,-0.2294,-0.0466,0.1828,0.149087,31.777,-401.997889,-401.989511,-401.988567,-402.03088,9
74206,CC1=CC(=O)OCC=C1,5.0088,79.05,-0.245,-0.0608,0.1842,0.13658,30.364,-421.87154,-421.863493,-421.862549,-421.904203,9
74207,NC1=CC(=N)OCC=C1,4.6955,83.86,-0.2059,-0.0447,0.1612,0.138281,30.967,-418.024788,-418.016903,-418.015959,-418.057067,9
74208,C1CC(=O)C=C(C=C1)N,5.021,86.11,-0.2123,-0.0498,0.1625,0.14962,31.881,-401.990993,-401.982816,-401.981872,-402.023733,9
74209,C1C=CC(=CC(=O)N1)N,5.1773,80.63,-0.2108,-0.0403,0.1705,0.138645,31.366,-418.051988,-418.043947,-418.043003,-418.084428,9
74210,C1C=CC(=CC(=O)O1)N,6.4038,76.96,-0.2216,-0.0526,0.169,0.126076,30.086,-437.92676,-437.919009,-437.918065,-437.958936,9
74211,CC1=CC(=N)OCOC1,3.4704,79.72,-0.2414,-0.0308,0.2106,0.148655,31.147,-439.098978,-439.090634,-439.08969,-439.132161,9
74212,CC1=CC(=O)CCCC1,3.9339,88.03,-0.2328,-0.0421,0.1906,0.183603,33.733,-387.134804,-387.12591,-387.124965,-387.168852,9
74213,CC1=CC(=O)CCCN1,3.1468,83.42,-0.2336,-0.0448,0.1888,0.17213,33.288,-403.173415,-403.164682,-403.163738,-403.206889,9
74214,CC1=CC(=O)CCOC1,3.3446,81.43,-0.2378,-0.0491,0.1887,0.159396,32.27,-423.052486,-423.043814,-423.04287,-423.086231,9
74215,CC1=CC(=O)CNCC1,3.9832,84.52,-0.2113,-0.0471,0.1642,0.172087,33.355,-403.172551,-403.163696,-403.162752,-403.206588,9
74216,CC1=CC(=O)COCC1,3.8081,81.42,-0.2332,-0.0503,0.183,0.159462,32.244,-423.052259,-423.043637,-423.042693,-423.085861,9
74217,CC1=CC(=O)NCCC1,4.4982,84.28,-0.2339,-0.0216,0.2123,0.172813,33.265,-403.202272,-403.193463,-403.192519,-403.235978,9
74218,CC1=CC(=O)NCCN1,5.8767,81.79,-0.2052,-0.0023,0.2029,0.161523,33.217,-419.25696,-419.248068,-419.247124,-419.29064,9
74219,CC1=CC(=O)OCCC1,5.3326,80.26,-0.2538,-0.0345,0.2194,0.160135,32.002,-423.075765,-423.067243,-423.066299,-423.109088,9
74220,CC1=CC(=O)OCCN1,4.1093,75.41,-0.2491,-0.0383,0.2107,0.148742,31.43,-439.112873,-439.104536,-439.103592,-439.145851,9
74221,CC1=CC(=O)OCOC1,5.2331,73.13,-0.2624,-0.044,0.2183,0.136334,30.278,-458.99887,-458.990648,-458.989704,-459.031974,9
74222,NC1=CC(=N)OCCC1,4.69,84.81,-0.2026,-0.0065,0.1961,0.161884,32.613,-419.229064,-419.220663,-419.219719,-419.262112,9
74223,NC1=CC(=N)OCOC1,4.2418,77.51,-0.2125,-0.0147,0.1978,0.13804,30.917,-455.151807,-455.143717,-455.142773,-455.18457,9
74224,C1CCC(=O)C=C(C1)N,5.6211,85.13,-0.2103,-0.0163,0.1939,0.173279,33.632,-403.1919,-403.18326,-403.182316,-403.225093,9
74225,C1COCC(=CC1=O)N,4.7711,78.68,-0.2195,-0.0258,0.1937,0.149144,31.917,-439.10736,-439.099061,-439.098117,-439.140257,9
74226,C1CNCC(=O)C=C1N,5.637,82.0,-0.2042,-0.0225,0.1817,0.162085,32.964,-419.230112,-419.22165,-419.220706,-419.263078,9
74227,C1COCC(=O)C=C1N,5.8864,78.61,-0.213,-0.0237,0.1893,0.148935,32.22,-439.107073,-439.09866,-439.097716,-439.14003,9
74228,C1CC(=CC(=O)NC1)N,5.1469,82.13,-0.2122,-0.0066,0.2056,0.162306,32.963,-419.257175,-419.248634,-419.24769,-419.29041,9
74229,C1CC(=CC(=O)OC1)N,6.2561,77.21,-0.2182,-0.0149,0.2033,0.149734,31.777,-439.131424,-439.123197,-439.122252,-439.164163,9
74230,C1C(=CC(=O)OCO1)N,5.9161,70.17,-0.2294,-0.0276,0.2018,0.125682,30.298,-475.050884,-475.042839,-475.041895,-475.083529,9
74231,CC1=CC(C#C)C(=O)C1,3.0291,81.57,-0.2392,-0.0241,0.2151,0.133589,32.965,-384.691669,-384.682749,-384.681805,-384.725933,9
74232,CC1=CC(C#C)C(=O)N1,3.9462,78.0,-0.2202,-0.0044,0.2159,0.12284,32.58,-400.764407,-400.755634,-400.75469,-400.797953,9
74233,CC1=C[C-](C#N)C(=[NH2+])N1,6.291,81.62,-0.1973,0.0108,0.2081,0.125805,32.32,-396.995713,-396.986903,-396.985959,-397.029083,9
74234,CC1=CC(C#N)C(=O)C1,5.673,76.27,-0.2649,-0.0434,0.2215,0.123335,30.857,-400.798635,-400.790096,-400.789152,-400.832669,9
74235,CC1=NC(C#C)C(=N)N1,4.284,78.53,-0.2366,-0.0052,0.2314,0.12345,32.47,-396.922287,-396.913455,-396.91251,-396.956017,9
74236,CC1=NC(C#C)C(=O)N1,3.4822,73.5,-0.2456,-0.0177,0.2278,0.111547,31.222,-416.826663,-416.818135,-416.81719,-416.860045,9
74237,CC1=NC(C#C)C(=O)O1,2.2585,69.11,-0.2679,-0.0287,0.2392,0.099133,29.826,-436.703005,-436.694752,-436.693807,-436.736189,9
74238,NC1=NC(C#C)C(=O)C1,3.8964,73.95,-0.234,-0.0313,0.2027,0.111545,31.729,-416.805974,-416.797484,-416.79654,-416.839576,9
74239,NC1=NC(C#C)C(=O)N1,4.3112,70.16,-0.2407,-0.0045,0.2362,0.101157,30.766,-432.881932,-432.87373,-432.872786,-432.914793,9
74240,NC1=[NH+][C-](C#N)C(=N)N1,11.8653,80.5,-0.16,-0.0103,0.1497,0.102266,31.55,-429.057315,-429.048798,-429.047854,-429.090348,9
74241,NC1=[NH+][C-](C#N)C(=O)C1,11.8322,80.49,-0.179,-0.0477,0.1313,0.101254,30.791,-432.891631,-432.883287,-432.882342,-432.924638,9
74242,NC1=[NH+][C-](C#N)C(=O)N1,11.4032,73.29,-0.1831,-0.0107,0.1724,0.090571,30.219,-448.972918,-448.964645,-448.963701,-449.005803,9
74243,CC1=CC(C#C)C2CC12,1.0954,87.3,-0.225,0.0206,0.2456,0.158771,33.229,-348.723474,-348.714975,-348.714031,-348.756346,9
74244,CC1=CC(C#C)C2NC12,2.1,84.06,-0.2289,0.0144,0.2433,0.147324,32.416,-364.7604,-364.752019,-364.751075,-364.793212,9
74245,CC1=CC(C#C)C2OC12,2.1333,79.96,-0.2424,0.001,0.2434,0.134516,31.674,-384.643551,-384.635244,-384.6343,-384.676378,9
74246,CC1=CC(C#C)N2CC12,1.8835,83.73,-0.2231,0.0114,0.2345,0.14689,32.336,-364.758421,-364.750054,-364.749109,-364.791171,9
74247,CC1=CC(C#N)C2CC12,4.55,81.87,-0.2436,0.0031,0.2467,0.148596,31.075,-364.832869,-364.824752,-364.823808,-364.865546,9
74248,CC1=CC(C#N)C2NC12,5.4939,78.63,-0.249,-0.003,0.246,0.137116,30.279,-380.869552,-380.861552,-380.860608,-380.902165,9
74249,CC1=CC(C#N)C2OC12,5.3885,74.62,-0.2616,-0.0171,0.2445,0.124293,29.548,-400.751339,-400.743413,-400.742469,-400.783964,9
74250,CC1=CC(C#N)N2CC12,4.5716,78.34,-0.2417,-0.0068,0.2349,0.136615,30.255,-380.865899,-380.857894,-380.85695,-380.898471,9
74251,CC1=NC(C#C)C2CN12,1.5397,79.04,-0.2461,0.0028,0.2489,0.13557,31.257,-380.823573,-380.815362,-380.814417,-380.856275,9
74252,CC1=NC(C#N)C2CN12,3.9685,73.84,-0.2641,-0.0161,0.248,0.12528,29.167,-396.930491,-396.92265,-396.921706,-396.963001,9
74253,NC1=NC(C#C)C2OC12,2.6516,72.73,-0.2398,0.0066,0.2464,0.112639,30.158,-416.75661,-416.748827,-416.747883,-416.788783,9
74254,NC1=NC(C#N)C2CN12,5.0655,70.42,-0.2492,0.014,0.2632,0.115044,28.756,-412.990795,-412.983266,-412.982322,-413.02283,9
74255,NC1=NC(C#N)C2NC12,6.7713,71.2,-0.249,0.0042,0.2532,0.115212,28.824,-412.983469,-412.975971,-412.975027,-413.015458,9
74256,NC1=NC(C#N)C2OC12,6.286,67.48,-0.2571,-0.0106,0.2465,0.102351,28.099,-432.864184,-432.856765,-432.85582,-432.896164,9
74257,CC1(C(=O)NC(=N1)N)C,3.6903,74.32,-0.2325,0.0076,0.2401,0.147803,34.561,-435.338194,-435.32909,-435.328146,-435.371415,9
74258,CC1=CC(C(=O)C1)(C)C,2.6652,85.55,-0.2349,-0.0136,0.2214,0.180212,36.718,-387.141858,-387.132064,-387.13112,-387.176202,9
74259,CC1=CC(C(=O)N1)(C)C,3.488,82.08,-0.2102,0.0066,0.2168,0.169577,36.259,-403.215624,-403.205985,-403.205041,-403.249481,9
74260,CC1=CC(C)(O)C(=O)C1,2.6377,78.29,-0.2424,-0.025,0.2174,0.156553,35.44,-423.067399,-423.05791,-423.056966,-423.10163,9
74261,CC1=CC(C)(O)C(=O)N1,3.3332,74.84,-0.222,-0.0095,0.2125,0.145991,34.891,-439.139517,-439.130246,-439.129302,-439.173043,9
74262,CC1=NC(C)(C)C(=N)N1,3.625,82.79,-0.2262,0.0067,0.2328,0.170151,36.227,-399.379331,-399.369659,-399.368715,-399.413263,9
74263,CC1=NC(C(=O)N1)(C)C,2.9074,77.6,-0.2384,-0.0055,0.2329,0.158216,35.035,-419.283375,-419.273933,-419.272989,-419.317117,9
74264,CC1=NC(C(=O)O1)(C)C,2.1755,73.32,-0.263,-0.0155,0.2475,0.145812,33.68,-439.161182,-439.152002,-439.151058,-439.194763,9
74265,CC1(C)N=C(N)C2OC12,1.8656,77.1,-0.2301,0.0157,0.2458,0.159113,34.022,-419.211552,-419.20294,-419.201996,-419.244017,9
74266,CC1=CC(C)(C)C2CC12,0.3238,91.91,-0.2177,0.0298,0.2475,0.205211,36.976,-351.170142,-351.160863,-351.159919,-351.203223,9
74267,CC1=CC(C)(C)C2NC12,1.455,88.5,-0.2239,0.0234,0.2473,0.193774,36.191,-367.209628,-367.200432,-367.199488,-367.242722,9
74268,CC1=CC(C)(C)C2OC12,1.759,84.28,-0.234,0.0104,0.2444,0.180983,35.483,-387.093479,-387.084342,-387.083398,-387.126591,9
74269,CC1=CC(C)(O)C2CC12,1.3496,84.74,-0.2226,0.0206,0.2432,0.181312,35.975,-387.096499,-387.087347,-387.086403,-387.129605,9
74270,CC1=CC(C)(O)C2NC12,2.6997,80.88,-0.228,0.0122,0.2402,0.170526,34.631,-403.140034,-403.131242,-403.130298,-403.172854,9
74271,CC1=CC(C)(O)C2OC12,2.3644,76.77,-0.2412,-0.0019,0.2393,0.1576,34.049,-423.021595,-423.012817,-423.011873,-423.05448,9
74272,CC1(CC(=O)C(=N1)N)C,0.8278,79.24,-0.2378,-0.0529,0.1849,0.158534,35.358,-419.263422,-419.254213,-419.253269,-419.297173,9
74273,CC1=CC(CC1=O)(C)C,3.223,86.64,-0.2338,-0.0375,0.1963,0.180768,36.407,-387.148922,-387.139189,-387.138245,-387.183582,9
74274,CC1=CC(NC1=O)(C)C,3.8966,82.99,-0.2385,-0.0168,0.2216,0.169541,36.219,-403.219315,-403.209585,-403.208641,-403.253816,9
74275,CC1=CC(C)(C)OC1=N,3.1345,84.7,-0.2393,-0.0193,0.22,0.169543,35.619,-403.199174,-403.189752,-403.188808,-403.232905,9
74276,CC1=CC(OC1=O)(C)C,4.4887,78.98,-0.2623,-0.0326,0.2296,0.157386,34.631,-423.101073,-423.091771,-423.090827,-423.134806,9
74277,CC1=CC(C)(O)CC1=O,3.803,79.43,-0.2388,-0.0433,0.1954,0.156997,35.33,-423.074603,-423.065103,-423.064159,-423.108977,9
74278,CC1=CC(CCC1)(C)C,0.31,96.05,-0.2264,0.0346,0.261,0.229072,38.905,-352.394828,-352.385003,-352.384059,-352.428585,9
74279,CC1=CC(COC1)(C)C,1.2304,89.02,-0.2349,0.0265,0.2614,0.20502,37.386,-388.312393,-388.302751,-388.301807,-388.346039,9
74280,CC1=CC(OCC1)(C)C,1.2416,89.27,-0.2332,0.0283,0.2615,0.204724,37.63,-388.317735,-388.308078,-388.307134,-388.351416,9
74281,CC1=CC(C)(O)CCC1,1.4848,88.91,-0.2356,0.0189,0.2545,0.205116,38.013,-388.324371,-388.314596,-388.313652,-388.358223,9
74282,CC1=CC(C)(O)COC1,2.1209,81.56,-0.2383,0.0155,0.2538,0.181554,36.086,-424.242027,-424.232685,-424.231741,-424.275495,9
74283,CC1=NC(CCO1)(C)C,1.559,84.32,-0.2371,0.0355,0.2726,0.193638,36.516,-404.388056,-404.378537,-404.377592,-404.421789,9
74284,CC1(CNC(N)=N1)C#N,6.0281,74.73,-0.2338,0.0259,0.2596,0.137616,32.748,-414.225871,-414.217161,-414.216217,-414.259307,9
74285,CC1(COC(N)=N1)C#C,1.6731,75.92,-0.2298,0.0393,0.2691,0.135211,33.859,-417.998815,-417.989837,-417.988892,-418.032713,9
74286,CC1(COC(N)=N1)C#N,4.2909,70.66,-0.247,0.0206,0.2676,0.124892,31.865,-434.107284,-434.098644,-434.0977,-434.140867,9
74287,CC1=CC(C)(CC1)C#C,1.073,91.85,-0.2337,0.0223,0.256,0.180821,37.011,-349.947328,-349.937659,-349.936715,-349.981339,9
74288,CC1=CC(C)(CC1)C#N,4.2906,86.07,-0.2519,0.0034,0.2553,0.170615,34.868,-366.057217,-366.047904,-366.04696,-366.091121,9
74289,CC1=CC(C)(NC1)C#N,3.6626,83.06,-0.237,-0.0005,0.2365,0.158884,34.488,-382.096508,-382.087228,-382.086284,-382.130337,9
74290,CC1=CC(C)(OC1)C#C,1.932,84.83,-0.2394,0.0124,0.2518,0.156293,35.626,-385.86766,-385.858129,-385.857185,-385.901759,9
74291,CC1=CC(C)(OC1)C#N,4.7661,79.38,-0.2587,-0.0066,0.2522,0.146057,33.56,-401.975658,-401.96649,-401.965546,-402.009524,9
74292,CC1=CC(N)(CC1)C#N,4.7757,82.87,-0.2462,-0.0024,0.2438,0.159659,34.446,-382.099293,-382.09009,-382.089146,-382.13315,9
74293,CC1=CC(O)(CC1)C#C,1.3871,85.24,-0.2389,0.0083,0.2472,0.15704,35.845,-385.872794,-385.863322,-385.862378,-385.906777,9
74294,CC1=CC(O)(CC1)C#N,4.4009,79.67,-0.26,-0.0115,0.2485,0.146753,33.766,-401.980744,-401.971626,-401.970682,-402.014558,9
74295,CC1=NC(C)(CO1)C#C,1.2574,79.48,-0.2501,0.019,0.2691,0.145527,34.314,-401.942641,-401.933283,-401.932339,-401.977228,9
74296,CC1=NC(C)(CO1)C#N,4.2795,74.2,-0.2696,-0.0006,0.269,0.13526,32.225,-418.049975,-418.040984,-418.04004,-418.08422,9
74297,CC1(COC(N)=N1)C=O,3.3064,70.79,-0.2252,-0.0199,0.2053,0.135396,32.649,-455.182908,-455.174025,-455.173081,-455.216721,9
74298,CC1=CC(C)(CC1)C=O,2.5546,86.37,-0.2272,-0.0215,0.2057,0.180831,35.72,-387.128693,-387.119074,-387.118129,-387.163178,9
74299,CC1=CC(C)(OC1)C=O,3.4901,79.79,-0.2292,-0.0304,0.1988,0.156199,34.514,-423.050867,-423.041283,-423.040339,-423.085543,9
74300,CC1=CC(O)(CC1)C=O,3.6405,79.29,-0.2411,-0.0304,0.2106,0.157074,34.622,-423.054889,-423.045456,-423.044512,-423.08939,9
74301,CC1=NC(C)(CO1)C=O,2.1017,74.06,-0.2424,-0.0293,0.2131,0.145753,33.026,-439.126071,-439.116814,-439.11587,-439.160574,9
74302,CC1=CC(=CC=CC1)C,0.5814,96.58,-0.2034,-0.0206,0.1827,0.182964,34.575,-349.990631,-349.981723,-349.980779,-350.023738,9
74303,CC1=CC(=CCCC1)C,0.6243,98.2,-0.1999,-0.0109,0.189,0.20661,36.172,-351.187091,-351.177664,-351.17672,-351.221829,9
74304,CC1=CC(=CCOC1)C,1.1048,91.0,-0.2069,-0.0166,0.1903,0.182308,34.709,-387.102258,-387.09308,-387.092136,-387.136095,9
74305,CC1=CC(C=O)C(=O)C1,2.9187,76.23,-0.2448,-0.0393,0.2055,0.13366,31.66,-421.873576,-421.86477,-421.863826,-421.907791,9
74306,CC1=CC(C=O)C(=O)N1,3.8734,72.51,-0.2233,-0.028,0.1953,0.122902,31.258,-437.946694,-437.938002,-437.937058,-437.980549,9
74307,CC1=CN(C=N)C(=O)C1,4.9975,81.06,-0.2165,-0.0185,0.1981,0.135609,31.599,-418.056189,-418.047516,-418.046572,-418.089696,9
74308,CC1=CN(C=O)C(=N)C1,2.4136,80.75,-0.2239,-0.0262,0.1976,0.13597,31.282,-418.06069,-418.052181,-418.051237,-418.094045,9
74309,CC1=CN(C(=O)C1)C=O,5.8555,75.61,-0.2338,-0.0338,0.2,0.123193,30.642,-437.95577,-437.947287,-437.946343,-437.989071,9
74310,CC1=NC(C=O)C(=N)N1,4.7326,73.47,-0.233,-0.0276,0.2054,0.123518,31.195,-434.103074,-434.094293,-434.093349,-434.137212,9
74311,CC1=NC(C=O)C(=O)N1,4.686,68.33,-0.2494,-0.0358,0.2136,0.111413,30.039,-454.006764,-453.998192,-453.997248,-454.04113,9
74312,NC1=[NH+][C-](C=O)C(=N)N1,9.5787,80.41,-0.1619,-0.0121,0.1498,0.113563,31.641,-450.148358,-450.139947,-450.139003,-450.181199,9
74313,NC1=NC(C=O)C(=O)N1,6.5064,65.6,-0.2432,-0.0348,0.2084,0.100995,29.708,-470.063416,-470.055144,-470.054199,-470.097152,9
74314,CC1=CC(C=O)C2CC12,3.4022,82.89,-0.2332,-0.0205,0.2128,0.158964,31.977,-385.903054,-385.894602,-385.893657,-385.93648,9
74315,CC1=CC(C=O)C2NC12,4.0001,79.51,-0.2308,-0.0214,0.2093,0.147603,31.135,-401.942263,-401.933953,-401.933009,-401.975546,9
74316,CC1=CC(C=O)C2OC12,3.4919,75.4,-0.241,-0.0314,0.2097,0.134731,30.435,-421.824662,-421.816415,-421.815471,-421.857953,9
74317,CC1=CC(C=O)N2CC12,2.4435,77.94,-0.2249,-0.0266,0.1983,0.146631,31.173,-401.937926,-401.929481,-401.928537,-401.971654,9
74318,CC1=CN(C=O)C2CC12,3.915,83.23,-0.2056,-0.004,0.2016,0.148232,30.919,-401.976047,-401.967925,-401.96698,-402.00876,9
74319,NC1=NC(C=O)C2OC12,4.869,67.68,-0.2378,-0.0227,0.2151,0.1126,29.115,-453.938429,-453.93058,-453.929636,-453.971414,9
74320,CC1=CC(CC#C)CC1,0.9939,91.89,-0.2283,0.0299,0.2581,0.181551,35.769,-349.946993,-349.937479,-349.936534,-349.981577,9
74321,CC1=CC(CC#C)OC1,2.4747,85.24,-0.2295,0.0159,0.2454,0.157148,34.349,-385.866427,-385.857019,-385.856075,-385.901146,9
74322,CC1=CC(CC#N)CC1,4.3692,86.64,-0.2416,0.0173,0.2589,0.171374,33.636,-366.056164,-366.047022,-366.046078,-366.090615,9
74323,CC1=CC(CC#N)OC1,5.9455,79.98,-0.2469,0.0025,0.2493,0.147008,32.202,-401.975302,-401.966289,-401.965345,-402.009811,9
74324,CC1=NC(CC#C)CO1,1.6087,79.57,-0.243,0.0248,0.2678,0.146522,33.06,-401.941308,-401.932133,-401.931189,-401.976062,9
74325,CC1=NC(CC#N)CO1,4.9869,74.49,-0.2598,0.0111,0.271,0.136317,30.926,-418.04963,-418.04083,-418.039886,-418.084253,9
74326,NC1=NC(CC#C)CO1,2.1885,76.03,-0.2242,0.0519,0.2761,0.136138,32.636,-417.997467,-417.988608,-417.987664,-418.031937,9
74327,NC1=NC(CC#N)CN1,6.5921,74.82,-0.226,0.0384,0.2644,0.138751,31.347,-414.224669,-414.216198,-414.215254,-414.258421,9
74328,NC1=NC(CC#N)CO1,5.5264,70.99,-0.2386,0.0361,0.2746,0.125952,30.507,-434.106477,-434.098002,-434.097058,-434.140797,9
74329,CC1=CC(CC1)C1CC1,0.3269,93.64,-0.2246,0.0338,0.2584,0.206474,35.21,-351.166272,-351.157083,-351.156138,-351.200526,9
74330,CC1=CC(CC1)C1CO1,2.0253,85.71,-0.2328,0.0243,0.2571,0.182584,33.448,-387.088778,-387.079804,-387.07886,-387.1231,9
74331,CC1=CC(CC1)N1CC1,1.0033,90.64,-0.2238,0.0306,0.2544,0.194624,34.192,-367.200937,-367.191949,-367.191004,-367.234938,9
74332,CC1=CC(OC1)C1CC1,1.6702,86.9,-0.2258,0.0239,0.2496,0.182183,33.739,-387.08755,-387.078517,-387.077573,-387.121827,9
74333,CC1=CC(OC1)C1CN1,2.4707,81.55,-0.2334,0.0169,0.2503,0.171518,32.457,-403.128429,-403.119715,-403.118771,-403.162195,9
74334,CC1=CC(OC1)C1CO1,1.4537,77.89,-0.2305,0.0206,0.2511,0.158589,31.721,-423.00888,-423.000272,-422.999328,-423.042581,9
74335,CC1=NC(CO1)C1CC1,1.0801,80.06,-0.2413,0.0273,0.2686,0.171729,32.346,-403.162868,-403.154119,-403.153175,-403.197016,9
74336,CC1=NC(CO1)C1CN1,1.4869,77.56,-0.2419,0.0226,0.2645,0.160369,31.49,-419.201957,-419.193258,-419.192313,-419.236393,9
74337,CC1=NC(CO1)C1CO1,1.1106,73.68,-0.2464,0.0214,0.2678,0.147539,30.761,-439.084648,-439.076013,-439.075069,-439.11917,9
74338,NC1=NC(CO1)C1CC1,1.64,76.53,-0.2222,0.0568,0.279,0.161379,31.893,-419.21903,-419.210613,-419.209669,-419.252796,9
74339,NC1=NC(CO1)C1CN1,2.7021,73.97,-0.2251,0.0515,0.2766,0.149973,31.064,-435.258274,-435.249886,-435.248942,-435.29248,9
74340,NC1=NC(CO1)C1CO1,2.272,70.05,-0.2275,0.0515,0.279,0.137206,30.309,-455.141104,-455.132815,-455.13187,-455.17516,9
74341,CC1=CC(CC1=O)C#C,2.6595,82.37,-0.2414,-0.0457,0.1957,0.134331,32.718,-384.701265,-384.692336,-384.691392,-384.735388,9
74342,CC1=CC(CC1=O)C#N,3.1433,76.96,-0.259,-0.0627,0.1963,0.124046,30.627,-400.808171,-400.799607,-400.798663,-400.842131,9
74343,CC1=CC(NC1=O)C#C,3.3385,78.28,-0.2481,-0.0265,0.2216,0.123252,32.27,-400.766105,-400.757282,-400.756338,-400.799924,9
74344,CC1=CC(OC1=N)C#C,2.6957,80.33,-0.2519,-0.0289,0.223,0.123181,31.669,-400.741682,-400.733128,-400.732184,-400.775057,9
74345,CC1=C[C-](OC1=[NH2+])C#N,6.3827,81.37,-0.2052,-0.0248,0.1804,0.112827,31.209,-416.859113,-416.850364,-416.84942,-416.893128,9
74346,CC1=CC(OC1=O)C#C,4.2934,74.52,-0.2716,-0.0428,0.2288,0.110996,30.69,-420.642788,-420.634352,-420.633408,-420.676168,9
74347,NC1=NC(CC1=O)C#C,0.4876,74.68,-0.2431,-0.0605,0.1826,0.111978,31.707,-416.810761,-416.80226,-416.801316,-416.844274,9
74348,NC1=NC(CC1=O)C#N,3.8555,69.39,-0.2627,-0.0763,0.1864,0.10157,29.727,-432.917939,-432.909713,-432.908769,-432.951346,9
74349,CC1=CC(CC1=O)C=O,1.6283,77.93,-0.2491,-0.06,0.1891,0.134258,31.522,-421.880854,-421.871913,-421.870969,-421.915764,9
74350,CC1=CC(NC1=O)C=O,4.4295,73.31,-0.2513,-0.0481,0.2033,0.123397,30.805,-437.947226,-437.938622,-437.937678,-437.981034,9
74351,CC1=C[C-](OC1=[NH2+])C=O,5.5872,82.67,-0.2013,-0.0376,0.1638,0.123613,31.786,-437.937447,-437.928588,-437.927644,-437.971566,9
74352,NC1=NC(CC1=O)C=O,2.8658,69.09,-0.2409,-0.0639,0.177,0.111998,30.451,-453.993893,-453.985489,-453.984545,-454.0275,9
74353,CC1=CC(CC1)NC=O,4.0257,85.09,-0.2337,0.0164,0.2501,0.171417,33.721,-403.19945,-403.190195,-403.189251,-403.23443,9
74354,CC1=CC(CC1)OC=O,4.5864,81.3,-0.2514,0.0027,0.2541,0.158456,32.655,-423.072449,-423.063319,-423.062375,-423.107547,9
74355,CC1=CC(CC=O)CC1,2.9954,86.93,-0.2348,-0.0186,0.2162,0.181419,34.556,-387.124157,-387.114625,-387.113681,-387.159534,9
74356,CC1=CC(CC=O)OC1,4.2915,80.13,-0.2345,-0.0167,0.2178,0.157146,33.153,-423.045173,-423.035731,-423.034787,-423.080706,9
74357,CC1=CC(OC=N)OC1,3.58,78.28,-0.2564,0.0032,0.2596,0.146786,32.002,-439.095334,-439.086321,-439.085377,-439.129982,9
74358,CC1=CC(OC=O)OC1,5.0154,73.57,-0.2593,-0.0034,0.2559,0.134532,31.035,-458.998348,-458.989516,-458.988571,-459.032845,9
74359,CC1=NC(CC=O)CO1,3.3921,74.55,-0.2425,-0.0199,0.2225,0.146475,31.887,-439.120359,-439.111118,-439.110174,-439.156078,9
74360,NC1=NC(CC=O)CO1,4.2933,71.05,-0.2309,-0.0148,0.2161,0.136155,31.434,-455.176844,-455.16793,-455.166986,-455.212364,9
74361,CC1=CC(CCC1)C#C,1.075,91.84,-0.2331,0.0232,0.2563,0.182564,35.322,-349.949648,-349.940534,-349.93959,-349.983251,9
74362,CC1=CC(CCC1)C#N,4.5899,86.27,-0.2513,0.0062,0.2575,0.172395,33.201,-366.058876,-366.05013,-366.049186,-366.092315,9
74363,CC1=CC(COC1)C#C,1.6599,84.51,-0.2398,0.0155,0.2553,0.158517,33.695,-385.863766,-385.854859,-385.853915,-385.897309,9
74364,CC1=CC(COC1)C#N,4.9304,79.1,-0.2614,-0.0029,0.2585,0.14836,31.556,-401.972412,-401.963891,-401.962947,-402.005754,9
74365,CC1=CC(NCC1)C#N,4.6907,82.7,-0.2414,0.0023,0.2437,0.160897,32.623,-382.092615,-382.083959,-382.083015,-382.126048,9
74366,CC1=CC(OCC1)C#C,1.7977,85.02,-0.2426,0.0167,0.2593,0.158189,33.807,-385.863082,-385.854192,-385.853248,-385.89661,9
74367,CC1=CC(OCC1)C#N,5.1993,79.52,-0.2606,-0.0013,0.2594,0.147922,31.766,-401.969841,-401.961299,-401.960355,-402.00323,9
74368,CC1=NC(CCO1)C#C,1.8545,79.18,-0.2435,0.0225,0.266,0.14738,32.66,-401.937262,-401.928537,-401.927593,-401.970725,9
74369,CC1=NC(CCO1)C#N,4.2056,74.02,-0.265,0.0036,0.2686,0.137037,30.608,-418.045021,-418.036631,-418.035687,-418.078376,9
74370,NC1=NC(CCO1)C#C,2.1609,75.71,-0.2273,0.0437,0.271,0.137072,32.185,-417.994828,-417.986455,-417.98551,-418.027756,9
74371,NC1=NC(CCO1)C#N,5.187,70.62,-0.2443,0.0258,0.2701,0.126664,30.242,-434.103589,-434.095526,-434.094582,-434.136396,9
74372,NC1=NC(COC1)C#C,2.1134,76.94,-0.2294,0.0189,0.2483,0.136395,32.368,-417.97528,-417.966824,-417.96588,-418.008308,9
74373,NC1=NC(COC1)C#N,5.2427,71.71,-0.2487,0.0021,0.2508,0.126108,30.345,-434.084011,-434.075905,-434.074961,-434.116864,9
74374,CC1=CC(CCC1)C=O,3.308,87.09,-0.2369,-0.0215,0.2155,0.182635,34.047,-387.129006,-387.119874,-387.11893,-387.163494,9
74375,CC1=CC(COC1)C=O,3.295,80.08,-0.2342,-0.0272,0.2071,0.158586,32.534,-423.04466,-423.035779,-423.034834,-423.078653,9
74376,CC1=CC(OCC1)C=O,3.2293,79.67,-0.2374,-0.0284,0.209,0.158035,32.717,-423.046494,-423.037488,-423.036544,-423.081194,9
74377,CC1=CN(CCC1)C=O,3.9937,87.1,-0.2079,0.0022,0.2101,0.172493,32.749,-403.204703,-403.196051,-403.195107,-403.23801,9
74378,CC1=NC(CCO1)C=O,2.601,74.45,-0.242,-0.0237,0.2183,0.147063,31.636,-439.120181,-439.111427,-439.110483,-439.154197,9
74379,NC1=NC(CCO1)C=O,2.8109,70.88,-0.226,-0.0179,0.2082,0.136732,31.172,-455.177967,-455.169545,-455.168601,-455.211508,9
74380,NC1=NC(COC1)C=O,4.0715,71.77,-0.233,-0.0219,0.2111,0.136218,31.363,-455.158749,-455.150294,-455.14935,-455.192224,9
74381,CC12N=C(N)C3OC1C23,1.6552,73.27,-0.2109,0.0142,0.2252,0.13689,30.139,-417.971402,-417.96398,-417.963036,-418.002702,9
74382,CC1=CC2(C)C3CC1C23,0.2589,88.07,-0.2076,0.0269,0.2345,0.183101,32.896,-349.940412,-349.932313,-349.931369,-349.972387,9
74383,CC1=CC2(C)C3CC1N23,1.7197,83.98,-0.2049,0.0131,0.218,0.171545,32.047,-365.987595,-365.979576,-365.978632,-366.019573,9
74384,CC1=CC2(C)C3OC1C23,1.431,80.86,-0.2147,0.0097,0.2243,0.158709,31.639,-385.855118,-385.847182,-385.846238,-385.887046,9
74385,CC1=CC2(O)C3CC1C23,1.3918,80.25,-0.2114,0.023,0.2344,0.159439,31.768,-385.861672,-385.853884,-385.85294,-385.89334,9
74386,CC1=CC2(O)C3OC1C23,0.6216,73.09,-0.2146,0.005,0.2196,0.135099,30.462,-421.77529,-421.767696,-421.766752,-421.806868,9
74387,CC1=CC2(C)C3CC2C13,0.2235,88.56,-0.2075,0.0169,0.2244,0.182764,32.779,-349.913061,-349.905022,-349.904078,-349.944985,9
74388,CC1=CC2(C)C3CN2C13,1.6135,84.78,-0.2068,0.0043,0.2112,0.171112,32.053,-365.943301,-365.935342,-365.934397,-365.975218,9
74389,CC1=CC2(C)C3OC2C13,1.9924,80.75,-0.2207,0.0028,0.2235,0.15812,31.727,-385.825574,-385.817671,-385.816727,-385.857426,9
74390,CC1=CC2(O)C3CC2C13,1.5133,80.88,-0.2132,0.0119,0.2251,0.159262,31.571,-385.839927,-385.832177,-385.831233,-385.871583,9
74391,CC1=CC2(O)C3NC2C13,2.3278,77.05,-0.2172,0.0045,0.2217,0.148113,30.443,-401.876634,-401.869205,-401.86826,-401.908041,9
74392,CC1=CC2(O)C3OC2C13,3.1388,73.19,-0.2237,-0.0027,0.221,0.13435,30.646,-421.746812,-421.739103,-421.738159,-421.778549,9
74393,CC1=CC2(C)CC(C1)O2,1.6549,84.28,-0.2259,0.0149,0.2408,0.182549,33.684,-387.096116,-387.087744,-387.0868,-387.128369,9
74394,CC1=CC2(C)CC(C2)C1,0.2586,91.81,-0.2207,0.0277,0.2483,0.206821,34.96,-351.171124,-351.162591,-351.161647,-351.203418,9
74395,CC1=CC2(O)CC(C2)C1,1.5818,84.07,-0.2246,0.0214,0.246,0.183234,33.821,-387.097885,-387.089631,-387.088687,-387.129938,9
74396,CC1=CC2(O)CN(C2)C1,2.2477,80.52,-0.2095,0.0147,0.2242,0.171554,33.012,-403.123511,-403.115364,-403.114419,-403.155512,9
74397,CC1=NC2(C)CC(C2)O1,1.3841,79.8,-0.2401,0.0256,0.2657,0.171496,32.506,-403.166518,-403.158382,-403.157438,-403.198634,9
74398,CC1=CC2(C)CC1(C)C2,0.2964,91.77,-0.2095,0.026,0.2355,0.204639,37.028,-351.146112,-351.136817,-351.135873,-351.179133,9
74399,CC1=CC2(C)CC1(C)O2,1.668,84.02,-0.2193,0.0144,0.2337,0.180266,35.869,-387.070311,-387.061154,-387.060209,-387.103302,9
74400,CC1=CC2(C)CC1(O)C2,1.3147,84.37,-0.2155,0.0212,0.2368,0.181008,35.917,-387.072576,-387.063484,-387.06254,-387.105485,9
74401,CC1=CC2(O)CC1(C)C2,1.5668,83.93,-0.2155,0.0204,0.2359,0.181089,35.869,-387.071497,-387.062495,-387.061551,-387.104252,9
74402,CC1=CC2(O)CC1(O)C2,1.6309,76.61,-0.2209,0.0157,0.2366,0.157459,34.736,-422.996659,-422.987877,-422.986933,-423.029278,9
74403,CC1=CC2(C)CC1C2=O,2.5132,82.47,-0.2319,0.0086,0.2404,0.158142,33.007,-385.895912,-385.887276,-385.886332,-385.928839,9
74404,CC1=CC2(C)NC1C2=O,3.2093,78.86,-0.2309,0.0022,0.2331,0.146766,32.266,-401.935594,-401.92709,-401.926146,-401.968426,9
74405,CC1=CC2(C)OC1C2=O,2.4941,75.22,-0.2481,-0.0022,0.246,0.133781,31.763,-421.815323,-421.806797,-421.805853,-421.848336,9
74406,CC1=CC2(O)CC1C2=O,2.3599,74.88,-0.2302,0.0022,0.2324,0.134287,31.959,-421.818586,-421.81008,-421.809136,-421.851665,9
74407,CC1=CC2(C)CC1C=C2,0.282,87.56,-0.2104,0.0033,0.2136,0.183156,33.386,-349.959349,-349.951205,-349.95026,-349.991296,9
74408,CC1=CC2(C)OC1C=C2,1.7029,79.64,-0.2099,-0.0104,0.1995,0.158576,32.298,-385.876764,-385.868747,-385.867802,-385.908673,9
74409,CC1=CC2(O)CC1C=C2,1.662,79.9,-0.2167,-0.0015,0.2152,0.159674,32.131,-385.884616,-385.876829,-385.875884,-385.916215,9
74410,CC12CC1(C)N=C(N)O2,1.6253,76.74,-0.2134,0.0562,0.2696,0.158932,34.455,-419.230099,-419.221277,-419.220333,-419.2628,9
74411,CC1=CC2(C)CC2(C)C1,0.2433,92.5,-0.2125,0.0295,0.242,0.204643,37.446,-351.175813,-351.166227,-351.165282,-351.209278,9
74412,CC1=CC2(C)CC2(O)C1,1.4421,85.21,-0.2128,0.0244,0.2373,0.181149,36.161,-387.099736,-387.090513,-387.089569,-387.132837,9
74413,CC1=CC2(C)NC2(C)C1,1.4992,88.98,-0.2159,0.0248,0.2407,0.19319,36.688,-367.218576,-367.209151,-367.208207,-367.251903,9
74414,CC1=CC2(C)OC2(C)C1,1.883,84.87,-0.229,0.0131,0.2421,0.180224,36.201,-387.107021,-387.097595,-387.096651,-387.140446,9
74415,CC1=CC2(O)CC2(C)C1,1.2696,84.98,-0.2163,0.0253,0.2416,0.181042,36.278,-387.098924,-387.089625,-387.088681,-387.132119,9
74416,CC1=CC2(O)CC2(O)C1,1.9707,77.43,-0.2216,0.0187,0.2403,0.157531,34.938,-423.021595,-423.012692,-423.011748,-423.054377,9
74417,CC1=NC2(C)CC2(C)O1,1.2674,80.21,-0.2327,0.0273,0.26,0.169279,34.948,-403.175039,-403.165833,-403.164889,-403.208359,9
74418,CC12CC1C(=O)C(N)=N2,0.9149,75.97,-0.2262,-0.0534,0.1728,0.136431,32.056,-418.040739,-418.032542,-418.031597,-418.072964,9
74419,CC1=CC2(C)CC2C1=O,3.3612,83.04,-0.2331,-0.0435,0.1896,0.158679,33.114,-385.926591,-385.917873,-385.916928,-385.959716,9
74420,CC1=CC2(C)CN2C1=O,4.181,79.37,-0.2461,-0.0453,0.2008,0.146934,32.16,-401.975458,-401.966894,-401.96595,-402.008472,9
74421,CC1=CC2(C)NC2C1=O,3.6788,79.28,-0.2297,-0.0508,0.1789,0.147035,32.441,-401.961616,-401.952992,-401.952047,-401.994685,9
74422,CC1=CC2(C)OC2C1=O,3.3808,75.05,-0.2403,-0.0647,0.1756,0.134126,31.864,-421.842998,-421.834408,-421.833463,-421.876098,9
74423,CC1=CC2(O)CC2C1=O,3.8515,75.38,-0.2372,-0.0498,0.1874,0.1348,32.052,-421.845775,-421.837309,-421.836365,-421.878695,9
74424,CC1=CC2(C)CC2CC1,0.2862,92.68,-0.2122,0.0295,0.2417,0.206646,35.784,-351.176278,-351.16733,-351.166386,-351.209153,9
74425,CC1=CC2(C)CC2OC1,1.1237,85.61,-0.213,0.0213,0.2343,0.182115,34.55,-387.08866,-387.079811,-387.078867,-387.121597,9
74426,CC1=CC2(C)NC2CC1,1.5319,89.09,-0.225,0.0246,0.2495,0.195117,35.019,-367.216273,-367.207375,-367.206431,-367.24934,9
74427,CC1=CC2(C)OC2CC1,1.806,85.12,-0.2273,0.0114,0.2386,0.182328,34.356,-387.107164,-387.09839,-387.097446,-387.140003,9
74428,CC1=CC2(O)CC2CC1,1.1992,85.24,-0.2234,0.0226,0.246,0.182741,34.744,-387.09603,-387.087242,-387.086297,-387.128964,9
74429,CC1=CC2(O)CC2OC1,1.8199,78.4,-0.2284,0.0138,0.2422,0.158292,33.423,-423.010774,-423.002157,-423.001213,-423.043578,9
74430,CC1=NC2(C)CC2CO1,1.5502,81.18,-0.225,0.0261,0.2511,0.170934,33.416,-403.166414,-403.157724,-403.15678,-403.199351,9
74431,CC1=CC2(C)CC3C1C23,0.2917,87.82,-0.2103,0.0273,0.2376,0.182987,33.024,-349.941205,-349.933135,-349.93219,-349.973106,9
74432,CC1=CC2(C)CC3C1N23,1.7149,83.87,-0.2072,0.0134,0.2206,0.171378,32.169,-365.988539,-365.980548,-365.979604,-366.020437,9
74433,CC1=CC2(C)CN3C1C23,1.5666,84.12,-0.2197,0.0122,0.2319,0.171211,32.25,-365.97825,-365.970237,-365.969293,-366.010175,9
74434,CC1=CC2(C)OC3C1C23,1.4956,80.59,-0.2202,0.0114,0.2316,0.158453,31.888,-385.861296,-385.853381,-385.852436,-385.893138,9
74435,CC1=CC2(O)CC3C1C23,1.4968,80.43,-0.2188,0.0183,0.2371,0.159495,31.751,-385.867598,-385.859874,-385.85893,-385.899192,9
74436,CC1=CC2(O)CN3C1C23,2.488,76.8,-0.2239,0.0026,0.2265,0.147674,30.996,-401.903652,-401.895985,-401.895041,-401.935258,9
74437,CC1=CC2(C)CC1CO2,1.6229,83.64,-0.2276,0.0197,0.2473,0.183181,33.201,-387.107102,-387.098866,-387.097921,-387.139226,9
74438,CC1=CC2(C)CCC1C2,0.3095,90.67,-0.2211,0.0315,0.2526,0.207523,34.551,-351.185372,-351.176923,-351.175978,-351.217623,9
74439,CC1=CC2(C)CCC1O2,1.592,83.14,-0.2308,0.0228,0.2536,0.183359,33.221,-387.110522,-387.102248,-387.101304,-387.142723,9
74440,CC1=CC2(C)COC1C2,1.4144,83.59,-0.2304,0.0187,0.2491,0.183326,33.135,-387.103442,-387.095193,-387.094249,-387.135598,9
74441,CC1=CC2(C)COC1O2,1.7897,75.98,-0.236,0.0107,0.2467,0.159146,31.755,-423.032144,-423.024088,-423.023143,-423.064235,9
74442,CC1=CC2(C)OCC1O2,1.8405,75.99,-0.2324,0.011,0.2434,0.159005,31.823,-423.034392,-423.026326,-423.025382,-423.066489,9
74443,CC1=CC2(O)CCC1C2,1.6148,82.9,-0.2267,0.0273,0.254,0.183853,33.478,-387.109608,-387.101374,-387.100429,-387.141716,9
74444,CC1=CC2(O)COC1C2,2.3717,76.14,-0.2345,0.0104,0.245,0.159819,31.934,-423.02737,-423.019435,-423.018491,-423.05924,9
74445,CC12CCC1OC(N)=N2,1.375,76.14,-0.2183,0.0585,0.2769,0.160564,32.414,-419.233128,-419.224877,-419.223933,-419.265814,9
74446,CC1=CC2(C)CCC2C1,0.3198,91.95,-0.2251,0.0325,0.2576,0.206239,35.363,-351.175931,-351.167003,-351.166059,-351.209014,9
74447,CC1=CC2(C)COC2C1,1.7104,84.89,-0.2328,0.0249,0.2578,0.182446,33.644,-387.09927,-387.090601,-387.089656,-387.132183,9
74448,CC1=CC2(C)OCC2C1,2.0613,84.47,-0.2307,0.0199,0.2506,0.182371,33.752,-387.101869,-387.093172,-387.092228,-387.134846,9
74449,CC1=CC2(O)CCC2C1,1.913,84.64,-0.2348,0.0179,0.2528,0.182836,34.107,-387.104661,-387.096089,-387.095144,-387.137373,9
74450,CC1=CC2(O)COC2C1,2.7102,77.69,-0.2416,0.0091,0.2508,0.15896,32.406,-423.02582,-423.017493,-423.016549,-423.058407,9
74451,CC1=NC2(C)CCC2O1,1.0517,79.58,-0.2357,0.0288,0.2645,0.170909,32.881,-403.176836,-403.168226,-403.167282,-403.210019,9
74452,CC1=CC2(CC1C2)C#C,1.0783,88.75,-0.2201,0.0167,0.2367,0.158848,32.879,-348.69787,-348.689666,-348.688722,-348.730185,9
74453,CC1=CC2(CC1C2)C#N,4.7278,82.83,-0.2386,-0.0006,0.238,0.148718,30.718,-364.805993,-364.798162,-364.797218,-364.838129,9
74454,CC1=CC2(CC1N2)C#N,4.7037,79.23,-0.2473,-0.0075,0.2398,0.137022,30.054,-380.835643,-380.827896,-380.826952,-380.867753,9
74455,CC1=CC2(CC1O2)C#C,2.0568,80.9,-0.2315,0.0012,0.2326,0.134328,31.625,-384.6117,-384.603637,-384.602692,-384.643994,9
74456,CC1=CC2(CC1O2)C#N,5.1706,75.13,-0.2511,-0.0181,0.233,0.12399,29.592,-400.716174,-400.708457,-400.707513,-400.748299,9
74457,CC1=CC2(CC1C2)C=O,3.0461,82.24,-0.2251,-0.0253,0.1998,0.158879,31.605,-385.874385,-385.866169,-385.865224,-385.907278,9
74458,CC1=CC2(CC1N2)C=O,2.5134,78.51,-0.237,-0.0329,0.2041,0.14719,31.023,-401.905266,-401.897054,-401.89611,-401.938378,9
74459,CC1=CC2(CC1O2)C=O,2.9322,74.36,-0.2381,-0.0389,0.1991,0.134259,30.525,-421.789199,-421.781063,-421.780119,-421.822095,9
74460,CC1=CC2(CC2)C(=O)C1,2.7666,84.69,-0.2277,-0.0128,0.2148,0.158612,32.697,-385.925018,-385.916502,-385.915558,-385.958028,9
74461,CC1=CC2(CC2)C(=O)N1,3.4286,80.84,-0.2025,0.0029,0.2054,0.147959,32.257,-401.998074,-401.989666,-401.988722,-402.030814,9
74462,CC1=CC2(CN2)C(=O)C1,4.1444,81.6,-0.2269,-0.0217,0.2053,0.147206,31.849,-401.960129,-401.951734,-401.950789,-401.993136,9
74463,CC1=CC2(CN2)C(=O)N1,4.7775,77.82,-0.2081,-0.012,0.1961,0.136454,31.475,-418.032326,-418.024019,-418.023075,-418.065053,9
74464,CC1=CC2(CO2)C(=O)C1,3.7698,77.31,-0.2404,-0.0349,0.2056,0.134443,31.09,-421.841197,-421.832907,-421.831963,-421.874167,9
74465,CC1=CC2(CO2)C(=O)N1,4.4772,73.46,-0.2199,-0.0253,0.1946,0.123635,30.726,-437.912597,-437.904403,-437.903459,-437.945259,9
74466,CC1=NC2(CC2)C(=N)N1,3.4498,81.66,-0.2135,0.0025,0.216,0.148416,32.232,-398.159248,-398.150802,-398.149858,-398.192094,9
74467,CC1=NC2(CC2)C(=O)N1,2.7408,76.55,-0.2346,-0.0092,0.2254,0.136584,30.953,-418.064141,-418.055962,-418.055017,-418.096769,9
74468,CC1=NC2(CC2)C(=O)O1,2.307,72.29,-0.259,-0.0198,0.2392,0.124132,29.599,-437.941374,-437.933464,-437.93252,-437.973834,9
74469,C1CC12C(=O)NC(=N2)N,3.6086,73.08,-0.22,0.0035,0.2235,0.126129,30.525,-434.118041,-434.110191,-434.109247,-434.150139,9
74470,CC1=CC2(CC2)C2CC12,0.2385,90.71,-0.2064,0.0284,0.2348,0.183283,33.157,-349.948665,-349.940468,-349.939524,-349.98097,9
74471,CC1=CC2(CC2)C2NC12,1.4368,87.27,-0.214,0.0219,0.2358,0.171899,32.322,-365.986361,-365.97829,-365.977346,-366.018606,9
74472,CC1=CC2(CC2)C2OC12,1.8223,83.1,-0.2246,0.0093,0.2339,0.159159,31.57,-385.870456,-385.862461,-385.861517,-385.902702,9
74473,CC1=CC2(CN2)C2CC12,1.6439,87.2,-0.2085,0.0161,0.2246,0.172127,32.189,-365.989865,-365.981829,-365.980885,-366.022085,9
74474,CC1=CC2(CN2)C2NC12,2.2729,83.75,-0.214,0.0105,0.2245,0.160675,31.379,-382.026294,-382.018384,-382.01744,-382.058433,9
74475,CC1=CC2(CN2)C2OC12,3.0941,79.62,-0.2257,-0.0024,0.2233,0.147898,30.643,-401.909278,-401.901441,-401.900496,-401.941423,9
74476,CC1=CC2(CO2)C2CC12,2.1592,82.88,-0.223,0.0093,0.2323,0.159353,31.454,-385.873044,-385.865103,-385.864158,-385.905236,9
74477,CC1=CC2(CO2)C2NC12,3.2343,79.44,-0.2282,0.0034,0.2316,0.147852,30.661,-401.908167,-401.900345,-401.899401,-401.940288,9
74478,CC1=CC2(CO2)C2OC12,3.3612,75.3,-0.2412,-0.01,0.2312,0.135075,29.922,-421.790372,-421.78263,-421.781686,-421.822486,9
74479,NC1=NC2(CC2)C2OC12,1.7795,75.75,-0.2197,0.0134,0.2331,0.13724,30.09,-417.986243,-417.978785,-417.97784,-418.017828,9
74480,CC1=CC2(CC2)CC1=O,3.3965,86.03,-0.2329,-0.037,0.1959,0.158862,32.614,-385.92788,-385.919267,-385.918322,-385.961364,9
74481,CC1=CC2(CC2)NC1=O,4.0729,82.66,-0.2295,-0.019,0.2105,0.147378,32.541,-401.993848,-401.985124,-401.98418,-402.027734,9
74482,CC1=CC2(CC2)OC1=N,3.1379,84.57,-0.2253,-0.0219,0.2034,0.147545,31.767,-401.971295,-401.963039,-401.962094,-402.004029,9
74483,CC1=CC2(CC2)OC1=O,4.5244,78.86,-0.2492,-0.0353,0.214,0.135428,30.746,-421.873747,-421.865613,-421.864668,-421.906501,9
74484,CC1=CC2(CN2)CC1=O,3.6628,82.89,-0.2349,-0.0457,0.1892,0.147641,31.672,-401.968869,-401.960428,-401.959484,-402.00223,9
74485,CC1=CC2(CO2)CC1=O,2.6354,77.99,-0.2442,-0.0518,0.1924,0.134766,30.995,-421.850522,-421.842166,-421.841222,-421.883859,9
74486,C1CC12CC(=O)C(=N2)N,0.863,78.58,-0.2247,-0.0537,0.171,0.13655,31.559,-418.039656,-418.031584,-418.030639,-418.072175,9
74487,CC1=CC2(CCC1)CC2,0.2861,94.51,-0.2126,0.0338,0.2464,0.207261,35.029,-351.175529,-351.166802,-351.165858,-351.208476,9
74488,CC1=CC2(CC2)COC1,1.2169,87.63,-0.2217,0.0257,0.2474,0.183138,33.531,-387.090284,-387.081727,-387.080783,-387.123166,9
74489,CC1=CC2(CC2)OCC1,1.1891,88.02,-0.2146,0.0267,0.2413,0.182808,33.739,-387.094015,-387.085487,-387.084543,-387.126841,9
74490,CC1=CC2(CN2)CCC1,1.6384,91.19,-0.2138,0.0224,0.2362,0.196045,34.102,-367.218087,-367.20951,-367.208565,-367.250971,9
74491,CC1=CC2(CN2)COC1,2.1745,84.28,-0.2221,0.0144,0.2366,0.171972,32.592,-403.131995,-403.123605,-403.122661,-403.164775,9
74492,CC1=CC2(CO2)CCC1,2.0693,86.98,-0.2317,0.0147,0.2464,0.183199,33.426,-387.101399,-387.092893,-387.091949,-387.134292,9
74493,CC1=CC2(CO2)COC1,1.6408,79.87,-0.238,0.0083,0.2463,0.159112,31.926,-423.013988,-423.005669,-423.004725,-423.046769,9
74494,CC1=NC2(CC2)CCO1,1.6052,82.59,-0.2256,0.0318,0.2575,0.17181,32.608,-403.166347,-403.157956,-403.157011,-403.199191,9
74495,CC1=CC2(CC2C1)C#C,1.232,89.65,-0.2186,0.0178,0.2364,0.158419,33.728,-348.730407,-348.721848,-348.720904,-348.763128,9
74496,CC1=CC2(CC2C1)C#N,4.8319,83.68,-0.2419,0.0004,0.2423,0.148359,31.463,-364.838934,-364.830776,-364.829832,-364.871467,9
74497,CC1=CC2(CN2C1)C#C,1.9874,85.84,-0.2203,0.0083,0.2286,0.146576,32.768,-364.763775,-364.755369,-364.754425,-364.796411,9
74498,CC1=CC2(CN2C1)C#N,5.3598,79.94,-0.2421,-0.0101,0.232,0.136381,30.615,-380.870411,-380.862378,-380.861433,-380.902868,9
74499,CC1=CC2(NC2C1)C#C,1.2616,86.42,-0.2239,0.0073,0.2312,0.147032,32.848,-364.769947,-364.761547,-364.760603,-364.80257,9
74500,CC1=CC2(NC2C1)C#N,3.9724,80.55,-0.2486,-0.0118,0.2368,0.136803,30.679,-380.87631,-380.868286,-380.867342,-380.90876,9
74501,CC1=CC2(OC2C1)C#C,2.2141,82.24,-0.2392,-0.0073,0.2318,0.134095,32.155,-384.651813,-384.643499,-384.642554,-384.684409,9
74502,CC1=CC2(OC2C1)C#N,5.0885,76.39,-0.2603,-0.0274,0.2329,0.123818,30.043,-400.75669,-400.748741,-400.747797,-400.789113,9
74503,CC1=NC2(CC2N1)C#N,6.2337,75.6,-0.2449,0.0026,0.2475,0.124925,30.493,-396.948103,-396.940044,-396.939099,-396.980587,9
74504,CC1=NC2(CC2O1)C#C,1.5567,76.87,-0.2396,0.0128,0.2524,0.122943,31.072,-400.719948,-400.71184,-400.710896,-400.752421,9
74505,CC1=NC2(CC2O1)C#N,4.8254,71.3,-0.2683,-0.0064,0.2619,0.112721,28.894,-416.825931,-416.818203,-416.817259,-416.858223,9
74506,NC1=NC2(CC2N1)C#N,6.5328,72.14,-0.2372,0.0195,0.2567,0.1149,29.623,-413.003484,-412.99593,-412.994986,-413.035273,9
74507,NC1=NC2(CC2O1)C#C,1.9686,73.32,-0.2225,0.0365,0.2591,0.112541,30.638,-416.77546,-416.767709,-416.766765,-416.807352,9
74508,NC1=NC2(CC2O1)C#N,5.2452,67.84,-0.2443,0.0178,0.2621,0.102307,28.495,-432.882299,-432.874923,-432.873979,-432.914007,9
74509,CC1=CC2(CC2C1)C=O,3.4139,83.67,-0.2295,-0.0132,0.2163,0.15879,32.268,-385.912946,-385.904514,-385.90357,-385.945882,9
74510,CC1=CC2(CN2C1)C=O,3.3149,79.56,-0.2268,-0.0246,0.2022,0.146873,31.462,-401.946082,-401.937755,-401.936811,-401.978983,9
74511,CC1=CC2(NC2C1)C=O,2.9332,80.69,-0.2382,-0.0279,0.2103,0.147266,31.41,-401.951436,-401.943182,-401.942238,-401.984225,9
74512,CC1=CC2(OC2C1)C=O,3.2365,75.92,-0.2486,-0.0374,0.2112,0.134355,30.859,-421.833394,-421.825159,-421.824215,-421.86625,9
74513,CC1=NC2(CC2O1)C=O,2.8965,70.93,-0.2471,-0.0294,0.2177,0.123149,29.797,-437.904554,-437.896498,-437.895554,-437.937255,9
74514,NC1=NC2(CC2O1)C=O,3.7528,67.49,-0.2312,-0.0245,0.2067,0.112782,29.36,-453.960496,-453.952812,-453.951868,-453.99258,9
74515,CC1=CC2(CCC2)CC1,0.3219,93.35,-0.2211,0.0335,0.2546,0.206737,34.733,-351.170366,-351.161477,-351.160532,-351.203902,9
74516,CC1=CC2(CCC2)OC1,1.5836,86.84,-0.2204,0.0236,0.244,0.182408,33.362,-387.096617,-387.087924,-387.08698,-387.130014,9
74517,CC1=CC2(CCO2)CC1,1.8206,86.33,-0.23,0.0197,0.2498,0.182863,33.092,-387.098304,-387.08956,-387.088616,-387.132187,9
74518,CC1=CC2(CC1)COC2,2.3752,85.56,-0.2326,0.0217,0.2543,0.18294,32.87,-387.089868,-387.081096,-387.080151,-387.12407,9
74519,CC1=CC2(COC2)OC1,3.1025,79.01,-0.233,0.0123,0.2453,0.158622,31.551,-423.013729,-423.005205,-423.004261,-423.047302,9
74520,CC1=NC2(CCC2)CO1,0.9567,81.17,-0.2355,0.0287,0.2642,0.17162,32.03,-403.169624,-403.161063,-403.160119,-403.203596,9
74521,CC1=NC2(COC2)CO1,2.3795,73.56,-0.2478,0.0184,0.2662,0.147877,30.204,-439.08736,-439.079024,-439.07808,-439.121133,9
74522,C1CC2(C1)COC(=N2)N,1.4929,77.56,-0.2171,0.0577,0.2748,0.161276,31.588,-419.225725,-419.217537,-419.216593,-419.259119,9
74523,C1C2(CO1)COC(=N2)N,3.2715,69.96,-0.2281,0.049,0.2771,0.137421,29.842,-455.144056,-455.136025,-455.135081,-455.177504,9
74524,CC1=CC23CC(C2)C3C1,0.5462,89.89,-0.2241,0.02,0.2441,0.184564,31.095,-349.896584,-349.889184,-349.88824,-349.927948,9
74525,CC1=CC23CC(O2)C3C1,1.8929,82.38,-0.2255,0.0031,0.2286,0.159695,30.251,-385.817195,-385.809834,-385.808889,-385.848587,9
74526,CC1=NC23CC(C2)C3O1,1.0834,77.07,-0.2473,0.012,0.2593,0.149138,28.521,-401.886551,-401.879542,-401.878598,-401.917722,9
74527,NC1=NC23CC(C2)C3O1,1.5196,73.66,-0.2234,0.0429,0.2663,0.138811,28.074,-417.944266,-417.937628,-417.936684,-417.97484,9
74528,CC1=CC23CC2(C1)OC3,1.8372,80.53,-0.2198,0.0147,0.2345,0.159898,30.664,-385.846368,-385.838768,-385.837824,-385.878015,9
74529,CC1=CC23CC2(CC3)C1,0.5648,88.32,-0.2082,0.0248,0.233,0.183932,32.21,-349.934291,-349.926428,-349.925484,-349.966111,9
74530,CC1=CC23CC2(CO3)C1,2.2827,80.4,-0.2173,0.0119,0.2293,0.159812,30.657,-385.846077,-385.838472,-385.837528,-385.877751,9
74531,CC1=CC23CCC2(C1)N3,2.1444,84.74,-0.2016,0.0117,0.2132,0.172368,31.583,-365.97326,-365.965485,-365.964541,-366.005033,9
74532,CC1=CC23CCC2(C1)O3,2.2155,80.94,-0.2211,0.0077,0.2288,0.159396,30.981,-385.8562,-385.848488,-385.847543,-385.887957,9
74533,CC1=NC23CC2(CC3)O1,0.9415,75.62,-0.2181,0.0163,0.2344,0.148278,29.841,-401.918644,-401.911162,-401.910218,-401.950252,9
74534,NC1=NC23CC2(CC3)O1,1.6987,72.13,-0.2065,0.0482,0.2547,0.137905,29.403,-417.975182,-417.968062,-417.967118,-418.006201,9
74535,CC1=CC23CC4C2C1C34,0.2525,85.44,-0.2068,0.0128,0.2196,0.160282,28.952,-348.653566,-348.646678,-348.645734,-348.68439,9
74536,CC1=CC23CC4C2C1N34,1.6229,81.52,-0.2136,0.0007,0.2143,0.148494,28.273,-364.692784,-364.685978,-364.685034,-364.723569,9
74537,CC1=CC23CN4C2C1C34,1.9674,81.28,-0.2205,0.004,0.2245,0.148371,28.308,-364.680346,-364.673531,-364.672587,-364.711137,9
74538,CC1=CC23OC4C2C1C34,2.3323,76.98,-0.2169,-0.0003,0.2166,0.13562,27.988,-384.556483,-384.549733,-384.548789,-384.587243,9
74539,CC1=CC23CC1C2CO3,2.1541,81.33,-0.2193,0.0114,0.2307,0.159426,30.413,-385.764564,-385.757208,-385.756263,-385.795901,9
74540,CC1=CC23CCC2C1C3,0.2411,89.57,-0.207,0.0203,0.2273,0.183649,31.697,-349.858317,-349.850795,-349.849851,-349.889712,9
74541,CC1=CC23CCC2C1O3,2.0758,81.71,-0.2215,0.0008,0.2223,0.158907,30.826,-385.763902,-385.756418,-385.755474,-385.795358,9
74542,CC1=CC23CNC2C1O3,2.062,78.11,-0.2198,-0.0091,0.2107,0.147324,30.3,-401.791531,-401.784082,-401.783138,-401.823001,9
74543,CC1=CC23COC2C1C3,1.7979,81.75,-0.2154,0.0132,0.2286,0.159384,30.316,-385.765426,-385.75805,-385.757106,-385.796803,9
74544,CC1=CC23COC2C1N3,0.7149,78.67,-0.2226,0.0018,0.2244,0.147431,29.949,-401.791481,-401.784094,-401.78315,-401.822922,9
74545,CC1=CC23COC2C1O3,0.9505,74.52,-0.2349,-0.012,0.2228,0.134445,29.553,-421.666873,-421.659503,-421.658559,-421.698337,9
74546,CC1=CC2=CCC3C1C23,0.882,87.82,-0.1848,-0.0102,0.1747,0.160502,29.9,-348.698455,-348.691159,-348.690215,-348.729743,9
74547,CC1=CC2=CCN3C1C23,1.5833,83.66,-0.1952,-0.0233,0.1719,0.148308,29.345,-364.726641,-364.719367,-364.718423,-364.757947,9
74548,NC1=CC2=NCC3C1N23,4.1482,76.23,-0.1936,-0.007,0.1866,0.126938,27.669,-396.860369,-396.853631,-396.852687,-396.891075,9
74549,CC1=CC2=CCCC2C1,0.874,96.13,-0.1978,-0.0051,0.1927,0.184746,31.882,-349.993638,-349.985672,-349.984728,-350.025845,9
74550,CC1=CC2=CCOC2C1,1.692,88.46,-0.208,-0.0142,0.1938,0.160568,30.375,-385.909012,-385.901243,-385.900299,-385.941147,9
74551,CC1(C)C2OC(N)=NC12,1.408,76.41,-0.2125,0.0535,0.266,0.159614,33.695,-419.220574,-419.211884,-419.21094,-419.253302,9
74552,CC1(O)C2OC(N)=NC12,2.5982,68.93,-0.2159,0.0497,0.2656,0.135803,32.581,-455.143571,-455.135184,-455.13424,-455.176016,9
74553,CC1=CC2C(C1)C2(C)C,0.2818,92.57,-0.2124,0.0275,0.2399,0.205186,36.808,-351.172019,-351.16265,-351.161706,-351.205284,9
74554,CC1=CC2C(C1)C2(C)O,1.3133,85.13,-0.2094,0.0249,0.2342,0.18143,35.721,-387.097176,-387.088077,-387.087133,-387.130209,9
74555,CC1=NC2C(O1)C2(C)C,1.1835,79.9,-0.2284,0.0237,0.2521,0.169993,34.16,-403.165183,-403.156152,-403.155208,-403.19843,9
74556,CC1=NC2C(O1)C2(C)O,0.6806,72.52,-0.228,0.0192,0.2472,0.14613,33.067,-439.088449,-439.079689,-439.078745,-439.121477,9
74557,CC1=CC2C(C#C)N2C1,1.5859,83.35,-0.2142,0.0094,0.2236,0.146941,32.196,-364.763299,-364.754996,-364.754051,-364.795936,9
74558,CC1=CC2C(C#N)N2C1,2.9912,78.07,-0.2362,-0.007,0.2292,0.136652,30.108,-380.870479,-380.862524,-380.86158,-380.902981,9
74559,CC1=CC2C(C1)C2C#C,0.8604,86.72,-0.2179,0.0196,0.2375,0.158773,33.108,-348.728116,-348.719668,-348.718724,-348.76088,9
74560,CC1=CC2C(C1)C2C#N,3.9881,81.42,-0.2367,0.0047,0.2414,0.1486,30.934,-364.837277,-364.829201,-364.828257,-364.869898,9
74561,CC1=NC2C(O1)C2C#C,1.1937,74.57,-0.2317,0.0142,0.2459,0.123471,30.363,-400.718707,-400.710689,-400.709744,-400.751285,9
74562,CC1=NC2C(O1)C2C#N,3.9869,69.48,-0.26,-0.0026,0.2574,0.113218,28.209,-416.825833,-416.818193,-416.817249,-416.858243,9
74563,NC1=NC2C(N1)C2C#N,4.5155,70.29,-0.2281,0.025,0.2531,0.115173,29.197,-413.003374,-412.995797,-412.994853,-413.035371,9
74564,NC1=NC2C(O1)C2C#C,2.014,71.49,-0.2173,0.0403,0.2576,0.113012,30.036,-416.773787,-416.766092,-416.765147,-416.805815,9
74565,NC1=NC2C(O1)C2C#N,3.1311,66.23,-0.2392,0.0192,0.2584,0.102765,27.875,-432.882259,-432.874937,-432.873993,-432.914122,9
74566,CC1=CC2C(C1)C2C=O,3.5899,82.83,-0.2241,-0.0166,0.2075,0.159156,31.881,-385.905803,-385.897422,-385.896477,-385.938885,9
74567,CC1=CC2C(C1)N2C=O,3.7748,78.28,-0.2392,-0.0036,0.2356,0.147623,30.743,-401.959026,-401.950838,-401.949894,-401.991934,9
74568,CC1=CC2C(C=O)N2C1,1.4298,79.53,-0.2242,-0.0301,0.1941,0.14722,30.882,-401.940946,-401.932807,-401.931862,-401.973498,9
74569,CC1=NC2C(O1)C2C=O,3.1887,70.71,-0.2445,-0.0249,0.2196,0.123617,29.25,-437.896401,-437.888365,-437.887421,-437.929485,9
74570,NC1=NC2C(O1)C2C=O,4.4234,67.35,-0.2299,-0.0183,0.2116,0.113214,28.875,-453.952489,-453.944796,-453.943852,-453.984991,9
74571,CC1=CC2C(C1)NC2=O,3.933,78.82,-0.2269,0.0132,0.2401,0.148766,30.626,-401.993812,-401.985826,-401.984882,-402.026425,9
74572,CC1=CC2C(C1)OC2=N,3.0222,79.59,-0.2431,0.0096,0.2526,0.148833,30.049,-401.971464,-401.963715,-401.962771,-402.003748,9
74573,CC1=CC2C(C1)OC2=O,4.3527,74.39,-0.2441,-0.0013,0.2428,0.136863,29.004,-421.876551,-421.868966,-421.868022,-421.908749,9
74574,CC1=CC2C(CC2=O)C1,3.1536,82.52,-0.2226,-0.017,0.2056,0.159376,31.315,-385.922822,-385.914715,-385.913771,-385.955675,9
74575,CC1=CC2N(CC2=O)C1,2.9467,79.07,-0.2265,-0.0235,0.203,0.147721,30.321,-401.955268,-401.947326,-401.946381,-401.987896,9
74576,CC1=CN2C(CC2=O)C1,3.7029,79.79,-0.211,0.002,0.213,0.14847,30.264,-401.980562,-401.972627,-401.971683,-402.013188,9
74577,CC1=NC2C(CC2=O)O1,3.2826,70.5,-0.2389,-0.0344,0.2046,0.12395,28.809,-437.915137,-437.907415,-437.906471,-437.947799,9
74578,NC1=NC2C(CC2=O)O1,4.1705,67.03,-0.2219,-0.0273,0.1947,0.113603,28.394,-453.971776,-453.964389,-453.963444,-454.003917,9
74579,CC12OC3C1C2N=C3N,1.7143,73.7,-0.2095,0.0157,0.2252,0.13705,30.073,-417.975376,-417.967907,-417.966963,-418.006785,9
74580,CC1=CC2C3C1CC23C,0.3603,88.39,-0.2056,0.0265,0.2321,0.183237,32.822,-349.942225,-349.934108,-349.933164,-349.974258,9
74581,CC1=CC2C3C1CC23O,1.1271,80.48,-0.2038,0.0228,0.2266,0.159576,31.724,-385.864899,-385.857066,-385.856122,-385.896659,9
74582,CC1=CC2C3C1OC23C,1.2261,81.48,-0.2131,0.0111,0.2242,0.1588,31.611,-385.861125,-385.853165,-385.852221,-385.893119,9
74583,CC1=CC2N3C1CC23C,1.7908,84.19,-0.2027,0.0123,0.215,0.171637,31.99,-365.989038,-365.980985,-365.980041,-366.021101,9
74584,CC1=NC2C3N1CC23O,1.2086,71.89,-0.218,0.0002,0.2183,0.136319,29.824,-417.956803,-417.949277,-417.948333,-417.988348,9
74585,CC1=CC2C3C1C(=O)N23,4.1436,73.16,-0.2344,-0.0245,0.2098,0.12473,28.089,-400.733199,-400.726049,-400.725105,-400.764679,9
74586,CC1=CC2C3C2C(=O)C13,3.1142,77.09,-0.2137,-0.0091,0.2046,0.136524,28.869,-384.689231,-384.681991,-384.681046,-384.720765,9
74587,CC1=CC2C3C2C(=O)N13,3.5136,73.11,-0.2173,-0.0182,0.1991,0.124711,28.009,-400.731582,-400.724501,-400.723557,-400.762931,9
74588,CC1=CC2C3N2C1C3=O,2.762,73.51,-0.22,-0.0298,0.1903,0.124875,27.953,-400.72985,-400.722712,-400.721768,-400.761341,9
74589,CC1=NC2C3C2C(=N)N13,1.8601,73.86,-0.2416,-0.0239,0.2176,0.125508,27.786,-396.893266,-396.886241,-396.885297,-396.924548,9
74590,CC1=NC2C3C2C(=O)N13,2.581,68.95,-0.2462,-0.036,0.2103,0.113251,26.916,-416.794293,-416.787375,-416.78643,-416.825562,9
74591,NC1=NC2C3C2C(=O)N13,2.4987,66.04,-0.2243,-0.0181,0.2062,0.102628,26.878,-432.854102,-432.847328,-432.846383,-432.885056,9
74592,CC1=CC2C3C2C2C3C12,0.4979,83.59,-0.2099,0.033,0.2429,0.161325,29.147,-348.714204,-348.707356,-348.706412,-348.745001,9
74593,CC1=CC2C3C2N2C3C12,1.4416,80.25,-0.2199,0.0191,0.239,0.149499,28.31,-364.756114,-364.749351,-364.748407,-364.78689,9
74594,CC1=CC2C3C4C(C14)N23,1.7392,80.27,-0.2177,0.0185,0.2362,0.149526,28.3,-364.756633,-364.749871,-364.748927,-364.787412,9
74595,CC1=CC2C3C4C(C13)N24,1.8946,79.21,-0.226,0.0085,0.2344,0.149809,27.5,-364.754907,-364.748326,-364.747381,-364.785557,9
74596,CC1=CC2C3C4C1C2N34,2.0552,78.27,-0.2314,0.0114,0.2428,0.150152,27.271,-364.759948,-364.753411,-364.752467,-364.79058,9
74597,CC1=CC2C3C4C2C1N34,1.4721,79.19,-0.2274,0.009,0.2365,0.149836,27.491,-364.754611,-364.748029,-364.747085,-364.78526,9
74598,CC1=CC2C3C4C3C1C24,0.3065,82.73,-0.2211,0.0232,0.2443,0.161576,28.298,-348.713021,-348.706358,-348.705414,-348.743695,9
74599,CC1=CC2C3C4C3N2C14,1.8395,78.98,-0.2117,0.013,0.2247,0.149847,27.476,-364.747588,-364.741013,-364.740068,-364.778235,9
74600,CC1=CC2C3C4CC13C24,0.3987,84.99,-0.2074,0.0131,0.2204,0.160377,28.889,-348.653623,-348.646745,-348.645801,-348.684469,9
74601,CC1=CC2C3C4CC13N24,1.7269,81.12,-0.2128,0.001,0.2138,0.148592,28.207,-364.692861,-364.686067,-364.685123,-364.723663,9
74602,CC1=CC2C3C4OC13C24,1.6983,76.87,-0.2185,0.0005,0.219,0.135723,27.924,-384.557046,-384.550301,-384.549356,-384.587839,9
74603,CC1=CC2C3N4CC13C24,2.1051,80.89,-0.2207,0.0041,0.2248,0.148485,28.242,-364.680263,-364.673456,-364.672512,-364.711089,9
74604,CC1=CC2C3C1N=CN23,2.0036,76.76,-0.2318,-0.0088,0.223,0.138183,27.652,-380.857579,-380.850726,-380.849782,-380.888469,9
74605,CC1=CC2C3C=CC1C23,0.1941,84.73,-0.2112,0.0187,0.23,0.161576,29.333,-348.758438,-348.75143,-348.750486,-348.789398,9
74606,CC1=CC2C3C=CC1N23,1.8451,80.91,-0.2028,0.0074,0.2102,0.149916,28.327,-364.800952,-364.794064,-364.79312,-364.831883,9
74607,CC1=NC2C3N=CN1C23,1.5188,71.38,-0.2263,-0.0217,0.2045,0.126595,26.453,-396.908334,-396.901744,-396.9008,-396.939098,9
74608,CC1=CC2C3C=CC2C13,0.3527,84.65,-0.209,-0.0151,0.194,0.160951,29.404,-348.715343,-348.708341,-348.707397,-348.746288,9
74609,CC1=CC2C3CC(C1)C23,0.3529,87.89,-0.214,0.0287,0.2428,0.185172,31.051,-349.950693,-349.943243,-349.942299,-349.982126,9
74610,CC1=CC2C3OC(C1)C23,1.5066,80.83,-0.2119,0.0244,0.2363,0.160879,29.581,-385.868885,-385.861678,-385.860734,-385.900185,9
74611,CC1=NC2C3CC(O1)C23,1.6793,75.54,-0.2316,0.0246,0.2562,0.149827,28.525,-401.942783,-401.935721,-401.934777,-401.974045,9
74612,CC12OC3C(N=C1N)C23,2.2038,72.25,-0.2112,0.0173,0.2286,0.136824,30.224,-417.974593,-417.967176,-417.966232,-418.005826,9
74613,CC1=CC2C3CC1(C)C23,0.3598,86.98,-0.2084,0.0274,0.2357,0.18313,32.916,-349.940376,-349.932365,-349.93142,-349.972147,9
74614,CC1=CC2C3CC1(C)N23,1.7411,83.0,-0.2055,0.0133,0.2188,0.171553,32.044,-365.987744,-365.979822,-365.978878,-366.019498,9
74615,CC1=CC2C3CC1(O)C23,1.1981,79.69,-0.2153,0.0227,0.238,0.159204,31.936,-385.865803,-385.857884,-385.85694,-385.897638,9
74616,CC1=CC2C3N2CC13C,1.9884,83.28,-0.2164,0.0117,0.2281,0.17139,32.12,-365.977943,-365.970003,-365.969059,-366.009725,9
74617,CC1=CC2C3N2CC13O,2.5186,76.2,-0.2204,0.0044,0.2248,0.147782,30.911,-401.903811,-401.896142,-401.895198,-401.935408,9
74618,CC1=CC2C3OC1(C)C23,1.321,79.95,-0.2161,0.0124,0.2285,0.158583,31.767,-385.860015,-385.852157,-385.851213,-385.891728,9
74619,CC12C3OC1C(N)=NC23,1.9245,73.07,-0.2114,0.0136,0.2251,0.137198,29.983,-417.971224,-417.963714,-417.96277,-418.002753,9
74620,CC1=CC2C3CC1C23C,0.4404,88.02,-0.2072,0.0276,0.2348,0.183267,32.841,-349.943069,-349.934903,-349.933959,-349.975202,9
74621,CC1=CC2C3CC1C23O,1.0507,80.64,-0.2109,0.0248,0.2357,0.159795,31.61,-385.865412,-385.857636,-385.856692,-385.897118,9
74622,CC1=CC2C3NC1C23O,1.2914,77.09,-0.2117,0.017,0.2287,0.148229,31.041,-401.894019,-401.88632,-401.885376,-401.925704,9
74623,CC1=CC2C3OC1C23C,1.5635,80.76,-0.2157,0.0101,0.2258,0.158936,31.559,-385.85768,-385.849692,-385.848748,-385.889749,9
74624,CC1=CC2C3OC1C23O,0.824,73.59,-0.2214,0.0061,0.2275,0.135451,30.301,-421.778621,-421.771048,-421.770103,-421.810235,9
74625,NC1=NC2C3OC1C23N,1.5247,69.57,-0.2084,0.0142,0.2226,0.126106,29.921,-434.014494,-434.007057,-434.006113,-434.045911,9
74626,NC1=NC2C3OC1C23O,1.6972,65.88,-0.2156,0.0077,0.2233,0.11371,28.7,-453.891823,-453.884742,-453.883798,-453.922873,9
74627,CC1=CC2C3CC1CC23,0.3522,86.67,-0.2107,0.0333,0.244,0.186306,30.276,-349.984876,-349.977761,-349.976817,-350.015883,9
74628,CC1=CC2C3CC1OC23,1.2182,79.4,-0.2177,0.0221,0.2399,0.162025,28.921,-385.901544,-385.894631,-385.893687,-385.932466,9
74629,CC1=CC2C3OC1OC23,1.2623,72.07,-0.2303,0.0129,0.2432,0.137765,27.458,-421.821268,-421.814589,-421.813645,-421.852074,9
74630,NC1=NC2C3OC1OC23,1.1907,65.03,-0.215,0.0173,0.2323,0.11581,26.004,-453.932157,-453.925939,-453.924994,-453.962405,9
74631,CC1=CC2C3CC2(C)C13,0.3516,88.51,-0.2076,0.017,0.2246,0.18286,32.714,-349.917998,-349.909935,-349.908991,-349.949997,9
74632,CC1=CC2C3CC2(O)C13,1.0435,81.21,-0.207,0.0179,0.225,0.159365,31.512,-385.845271,-385.837471,-385.836526,-385.877066,9
74633,CC1=CC2C3OC2(C)C13,1.9548,80.62,-0.2194,0.0046,0.2241,0.158183,31.765,-385.831638,-385.823669,-385.822725,-385.863647,9
74634,CC1=CC2N3CC2(C)C13,1.9394,84.5,-0.2073,0.004,0.2113,0.171165,32.014,-365.946938,-365.938929,-365.937985,-365.978977,9
74635,CC1=CC2N3CC2(O)C13,1.4181,77.62,-0.2162,0.0037,0.2199,0.14774,30.73,-401.876853,-401.86913,-401.868186,-401.908656,9
74636,CC1=CC2C3CC2(C1)O3,2.3552,81.87,-0.2281,0.0103,0.2384,0.159557,30.225,-385.804538,-385.797194,-385.79625,-385.835892,9
74637,CC1=CC2C3CC2(C3)C1,0.6274,89.71,-0.229,0.0231,0.2521,0.184483,31.0,-349.89985,-349.892462,-349.891518,-349.93119,9
74638,CC1=CC2N3CC2(C3)C1,2.5129,86.02,-0.2136,0.0095,0.2231,0.172724,30.355,-365.920776,-365.913457,-365.912513,-365.952093,9
74639,CC1=NC2C3CC2(C3)O1,1.1289,76.82,-0.248,0.0138,0.2617,0.149089,28.539,-401.884932,-401.877937,-401.876993,-401.916066,9
74640,NC1=NC2C3CC2(C3)O1,1.5073,73.43,-0.2281,0.0461,0.2743,0.138655,28.211,-417.942209,-417.935524,-417.93458,-417.972819,9
74641,CC1=CC2C3CC2C13C,0.3951,87.77,-0.2071,0.017,0.2241,0.182849,32.719,-349.91245,-349.904454,-349.90351,-349.944293,9
74642,CC1=CC2C3CC2C13O,1.3313,80.49,-0.2129,0.0127,0.2257,0.159212,31.585,-385.840374,-385.832567,-385.831622,-385.87212,9
74643,CC1=CC2C3CN2C13C,1.7019,84.02,-0.2067,0.0041,0.2108,0.171175,32.0,-365.942768,-365.934858,-365.933914,-365.974583,9
74644,CC1=CC2C3NC2C13O,2.4841,76.5,-0.22,0.0041,0.2241,0.147889,30.823,-401.873308,-401.865628,-401.864684,-401.904987,9
74645,CC1=CC2C3OC2C13C,2.0133,79.95,-0.2204,0.0029,0.2233,0.158196,31.675,-385.825244,-385.817367,-385.816423,-385.857044,9
74646,CC1=CC2C3OC2C13O,2.9133,72.74,-0.2241,-0.0017,0.2224,0.134264,30.686,-421.747353,-421.739543,-421.738599,-421.779268,9
74647,NC1=NC2C3NC2C13O,3.6484,68.87,-0.2217,0.013,0.2347,0.126447,29.135,-433.99436,-433.987242,-433.986298,-434.02535,9
74648,NC1=NC2C3OC2C13O,2.4346,65.31,-0.2216,0.0113,0.2329,0.112984,28.992,-453.874223,-453.867072,-453.866127,-453.905249,9
74649,CC1=CC2C3CC1C2O3,1.8495,79.36,-0.2254,0.0152,0.2406,0.161791,28.566,-385.876838,-385.870021,-385.869077,-385.907715,9
74650,CC1=CC2C3CC2C1C3,0.2852,87.24,-0.2176,0.0267,0.2443,0.186068,29.848,-349.956214,-349.949221,-349.948277,-349.987157,9
74651,CC1=CC2C3CC2C1O3,1.2222,80.33,-0.23,0.0154,0.2454,0.161605,28.662,-385.876966,-385.870119,-385.869175,-385.907862,9
74652,CC1=CC2C3CC2C3C1,0.3976,89.22,-0.2203,0.023,0.2432,0.185082,30.567,-349.931007,-349.923675,-349.922731,-349.962366,9
74653,CC1=CC2C3OC2C3C1,2.3426,80.97,-0.2301,0.0114,0.2415,0.160533,29.532,-385.842203,-385.834992,-385.834048,-385.873534,9
74654,CC1=NC2C3CC2C3O1,1.4503,76.46,-0.2422,0.0195,0.2617,0.149968,27.993,-401.928823,-401.921899,-401.920955,-401.959982,9
74655,CC1=NC2C3NC2C3O1,2.1837,72.83,-0.2403,0.0126,0.2529,0.138472,27.269,-417.96083,-417.954009,-417.953065,-417.991955,9
74656,CC1=NC2C3OC2C3O1,1.6426,68.56,-0.2349,0.0059,0.2408,0.125321,26.907,-437.836117,-437.829318,-437.828373,-437.867254,9
74657,NC1=NC2C3NC2C3O1,2.7528,69.53,-0.2251,0.0393,0.2644,0.128107,26.849,-434.018126,-434.011667,-434.010723,-434.048649,9
74658,NC1=NC2C3OC2C3O1,2.6422,65.27,-0.2303,0.0329,0.2631,0.114958,26.5,-453.893663,-453.887219,-453.886275,-453.9242,9
74659,CC1=CC2C3CC3C2C1,0.215,87.3,-0.2261,0.0321,0.2582,0.18444,31.411,-349.943269,-349.93562,-349.934676,-349.975052,9
74660,CC1=CC2C3OC3C2C1,1.4998,80.29,-0.2273,0.0308,0.2581,0.160133,29.899,-385.866164,-385.858707,-385.857762,-385.897897,9
74661,CC1=NC2C3CC3C2O1,1.3137,74.83,-0.2397,0.0271,0.2669,0.149394,28.712,-401.942109,-401.934879,-401.933935,-401.973681,9
74662,CC1=NC2C3NC3C2O1,2.4246,71.74,-0.2343,0.0329,0.2672,0.137718,27.953,-417.97783,-417.97075,-417.969806,-418.009279,9
74663,CC1=NC2C3OC3C2O1,2.0782,68.01,-0.246,0.0244,0.2703,0.124935,27.154,-437.861528,-437.854547,-437.853603,-437.892937,9
74664,NC1=NC2C3CC3C2O1,1.319,71.46,-0.2204,0.0577,0.2782,0.139052,28.256,-417.999023,-417.992146,-417.991202,-418.030044,9
74665,NC1=NC2C3NC3C2O1,2.2984,68.3,-0.2164,0.0618,0.2782,0.12745,27.452,-434.034576,-434.027865,-434.026921,-434.06544,9
74666,NC1=NC2C3OC3C2O1,1.4295,64.55,-0.2242,0.0543,0.2785,0.114625,26.705,-453.918517,-453.911891,-453.910946,-453.949354,9
74667,CC1=CC2C3CC=C1C23,0.3955,87.56,-0.1854,-0.0137,0.1717,0.160568,29.848,-348.699112,-348.691831,-348.690887,-348.730381,9
74668,CC1=CC2C3N2CC=C13,1.8435,83.46,-0.1959,-0.0272,0.1687,0.148385,29.288,-364.728103,-364.720857,-364.719913,-364.75938,9
74669,CC1=CC2C3CCC1C23,0.3024,86.17,-0.2106,0.0246,0.2352,0.185653,30.629,-349.970765,-349.963422,-349.962477,-350.002109,9
74670,CC1=CC2C3COC1C23,1.2711,78.85,-0.2206,0.0129,0.2336,0.161789,29.028,-385.890308,-385.883223,-385.882279,-385.921469,9
74671,CC1=CC2C3OCC1C23,1.4581,79.32,-0.2083,0.0202,0.2285,0.161483,29.04,-385.887121,-385.880047,-385.879103,-385.918275,9
74672,CC1=CC2C3CCC2C13,0.2736,87.63,-0.205,0.0254,0.2304,0.185344,30.451,-349.947366,-349.940067,-349.939122,-349.978662,9
74673,CC1=CC2C3COC2C13,1.4126,80.66,-0.2127,0.0187,0.2314,0.161216,29.002,-385.867314,-385.860278,-385.859334,-385.898429,9
74674,CC1=CC2C=CC1C2=O,2.6374,78.53,-0.2377,0.0012,0.2389,0.1368,29.263,-384.712696,-384.70537,-384.704426,-384.744205,9
74675,CC1=CC2C=CC3C1N23,1.9005,80.99,-0.2058,0.0067,0.2125,0.149863,28.37,-364.801065,-364.794161,-364.793217,-364.832034,9
74676,CC1=CC2C=CC3C2C13,0.3781,84.82,-0.2147,0.0182,0.2329,0.161556,29.355,-348.758909,-348.751889,-348.750945,-348.789907,9
74677,CC1=CC2N=CN3C2C13,2.2517,76.4,-0.2361,-0.0061,0.23,0.138233,27.586,-380.856146,-380.849303,-380.848359,-380.887091,9
74678,CC1=CC2C=CCC2C1,0.3441,89.24,-0.2242,0.0232,0.2474,0.184715,31.638,-349.990614,-349.982587,-349.981643,-350.023506,9
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74783,CC1=CC2OC1OC2=N,3.0742,70.43,-0.2539,-0.0177,0.2361,0.125569,27.973,-437.890218,-437.883088,-437.882144,-437.921725,9
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74787,CC1=CC2CC1CC=C2,0.4201,87.28,-0.2149,0.0149,0.2297,0.185548,31.318,-349.981276,-349.973713,-349.972769,-350.01277,9
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74792,CC1=CC2CC1COC2,1.1352,82.96,-0.2223,0.0254,0.2477,0.185578,31.047,-387.10724,-387.099636,-387.098692,-387.138857,9
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74799,CC12CC1N=C(N)C2=O,0.5565,75.18,-0.2252,-0.0542,0.171,0.136488,32.033,-418.038732,-418.03039,-418.029446,-418.071196,9
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74802,CC1=CC2NC2(C)C1=O,3.2854,78.72,-0.2297,-0.0512,0.1784,0.147043,32.454,-401.962907,-401.954207,-401.953263,-401.99606,9
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74804,CC1=CN2CC2(C)C1=O,2.4282,79.38,-0.2369,-0.046,0.1909,0.146958,32.202,-401.968458,-401.959769,-401.958825,-402.001706,9
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74806,CC1=CC2CC2(C)CC1,0.3086,92.7,-0.2113,0.0285,0.2398,0.206651,35.757,-351.176672,-351.167746,-351.166802,-351.209526,9
74807,CC1=CC2CC2(C)OC1,0.9333,85.71,-0.2127,0.0214,0.2341,0.18225,34.447,-387.091787,-387.083045,-387.082101,-387.124556,9
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74809,CC1=CC2NC2(C)CC1,1.2683,89.21,-0.2144,0.0221,0.2364,0.195295,34.942,-367.22061,-367.211833,-367.210889,-367.253353,9
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74814,CC1=CC2CC2(C1)C#C,0.9869,89.3,-0.2224,0.0179,0.2403,0.158418,33.683,-348.730643,-348.722097,-348.721152,-348.763356,9
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74826,CC1=CC2CC2(C1)C=O,3.1956,83.38,-0.2335,-0.0214,0.2121,0.158778,32.196,-385.913175,-385.904758,-385.903814,-385.946021,9
74827,CC1=CC2NC2(C1)C=O,2.8616,80.29,-0.2385,-0.0337,0.2048,0.147519,31.268,-401.953807,-401.945601,-401.944657,-401.986406,9
74828,CC1=CC2OC2(C1)C=O,4.2651,75.98,-0.2477,-0.0385,0.2092,0.134116,30.873,-421.829255,-421.820961,-421.820017,-421.862208,9
74829,CC1=NC2CC2(O1)C=O,2.5767,71.96,-0.2525,-0.0355,0.217,0.12317,29.759,-437.904824,-437.896802,-437.895858,-437.93745,9
74830,NC1=NC2CC2(O1)C=O,3.5085,68.97,-0.2354,-0.0303,0.2051,0.112772,29.354,-453.960828,-453.953167,-453.952223,-453.992839,9
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74837,CC1=CC2OC2C(=O)C1,2.8202,74.83,-0.2398,-0.0325,0.2073,0.13564,30.17,-421.842898,-421.83502,-421.834076,-421.875307,9
74838,CC1=CC2OC2C(=O)N1,3.8993,72.43,-0.2252,-0.0188,0.2063,0.125242,29.359,-437.91961,-437.911958,-437.911013,-437.951713,9
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74881,CC1=CC2CC2C=CC1,0.2022,90.19,-0.2108,0.0178,0.2286,0.184287,33.093,-349.953095,-349.944759,-349.943815,-349.986038,9
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74896,CC1=CC2CC2CC=C1,0.3577,91.84,-0.2013,-0.0143,0.187,0.184536,32.868,-349.96138,-349.95314,-349.952196,-349.993902,9
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74898,CC1=CC2OC2CC=C1,1.7523,84.35,-0.2154,-0.0256,0.1897,0.160198,31.29,-385.886337,-385.878326,-385.877382,-385.918706,9
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74908,NC1=NC2CC2OCO1,1.8228,70.79,-0.222,0.039,0.261,0.137646,29.993,-455.130263,-455.122585,-455.121641,-455.162354,9
74909,CC1=CC2CC3(C)C1N23,1.8424,84.03,-0.2042,0.0125,0.2167,0.17161,32.028,-365.989062,-365.98101,-365.980065,-366.021154,9
74910,CC1=CC2CC3(C)C2C13,0.4596,88.15,-0.2074,0.0267,0.2341,0.183202,32.863,-349.942279,-349.934163,-349.933219,-349.974334,9
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74913,CC1=CC2CC3C(C1)C23,0.2665,87.43,-0.2222,0.0287,0.2509,0.185052,31.156,-349.946362,-349.938806,-349.937862,-349.978001,9
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74943,CC1=CC2CC=CC2C1,0.264,89.42,-0.2258,0.0309,0.2567,0.184807,31.578,-349.992593,-349.984658,-349.983713,-350.025044,9
74944,CC1=CC2OC=NC2C1,1.9283,77.22,-0.2439,0.0105,0.2544,0.14998,28.817,-401.988425,-401.980969,-401.980025,-402.020519,9
74945,CC1=NC2CC=CC2O1,1.1796,77.15,-0.2406,0.0095,0.2501,0.149808,28.939,-401.993037,-401.985536,-401.984592,-402.025172,9
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74947,CC1=CC2CC(CO2)C1,1.8626,83.01,-0.2282,0.0179,0.2461,0.185482,31.127,-387.116852,-387.109177,-387.108233,-387.148705,9
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74999,CC1=NC2COC2CO1,1.3832,73.36,-0.2453,0.0231,0.2684,0.148945,29.426,-439.086539,-439.078694,-439.07775,-439.119155,9
75000,NC1=NC2COC2CO1,0.9672,69.79,-0.2257,0.049,0.2747,0.138621,28.972,-455.144746,-455.137232,-455.136288,-455.17689,9
75001,CC1=CC2CCC3C2C13,0.2518,86.44,-0.2124,0.0265,0.2389,0.185731,30.587,-349.971212,-349.963891,-349.962947,-350.002545,9
75002,CC1=CC2COC3C2C13,1.2238,79.56,-0.2096,0.0217,0.2314,0.161496,29.041,-385.88775,-385.880673,-385.879728,-385.918948,9
75003,CC1=CC2OCC3C2C13,1.8466,78.78,-0.2221,0.0127,0.2347,0.161837,29.0,-385.890038,-385.882967,-385.882022,-385.92124,9
75004,CC1=CC2CCC=C2C1,0.5076,91.72,-0.2213,0.0271,0.2484,0.184487,31.992,-349.986468,-349.978467,-349.977523,-350.01871,9
75005,CC1=CC2OCC=C2C1,1.9638,84.36,-0.2285,0.0187,0.2472,0.160318,30.454,-385.902019,-385.894206,-385.893262,-385.934242,9
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75007,CC1=CC2CCCC2C1,0.2133,91.48,-0.2239,0.0367,0.2606,0.208741,33.129,-351.198865,-351.190556,-351.189612,-351.231827,9
75008,CC1=CC2CCOC2C1,1.4108,84.14,-0.2314,0.0278,0.2592,0.184784,31.539,-387.122657,-387.114596,-387.113652,-387.155433,9
75009,CC1=CC2COCC2C1,1.4943,84.21,-0.229,0.0302,0.2592,0.184981,31.319,-387.118285,-387.110205,-387.10926,-387.151391,9
75010,CC1=CC2OCCC2C1,1.8632,83.5,-0.2371,0.0242,0.2613,0.184968,31.484,-387.121667,-387.11361,-387.112666,-387.154495,9
75011,CC1=CC2OCOC2C1,2.0329,76.49,-0.2477,0.0147,0.2624,0.160989,29.882,-423.048449,-423.040645,-423.039701,-423.081075,9
75012,CC1=NC2CCCC2O1,1.2817,78.9,-0.2389,0.0314,0.2703,0.173602,30.523,-403.202313,-403.194457,-403.193512,-403.23482,9
75013,CC1=NC2CCOC2O1,0.4649,71.73,-0.252,0.0238,0.2758,0.149954,28.794,-439.130113,-439.122558,-439.121614,-439.162371,9
75014,CC1=NC2COCC2O1,1.6617,72.3,-0.2481,0.0251,0.2732,0.149862,28.692,-439.119652,-439.112122,-439.111177,-439.151841,9
75015,NC1=NC2CCCC2O1,1.4191,75.43,-0.219,0.06,0.2791,0.16323,30.068,-419.258231,-419.250719,-419.249775,-419.290224,9
75016,NC1=NC2CCOC2O1,1.15,68.31,-0.2282,0.0544,0.2826,0.139587,28.364,-455.18673,-455.179518,-455.178574,-455.218447,9
75017,NC1=NC2COCC2O1,2.411,68.86,-0.2255,0.0548,0.2803,0.139458,28.29,-455.175529,-455.168335,-455.167391,-455.207177,9
75018,CC1=CC=C(C=CC1)C,0.3987,97.29,-0.2023,-0.0206,0.1817,0.18295,34.571,-349.990728,-349.981808,-349.980864,-350.023862,9
75019,CC1=CC=C(CCC1)C,0.7174,100.47,-0.1962,-0.0127,0.1835,0.206582,36.148,-351.189123,-351.179678,-351.178734,-351.223839,9
75020,CC1=CC=C(COC1)C,1.0453,93.17,-0.2036,-0.0195,0.1841,0.182332,34.694,-387.104041,-387.094813,-387.093869,-387.138142,9
75021,CC1=CC=CC(=O)CC1,3.97,89.73,-0.231,-0.0652,0.1658,0.160183,32.042,-385.935892,-385.927489,-385.926545,-385.96904,9
75022,CC1=CC=CC(=O)NC1,4.4316,84.08,-0.2282,-0.0488,0.1794,0.149264,31.596,-401.999571,-401.99129,-401.990346,-402.032403,9
75023,CC1=CC=CC(=O)OC1,4.9431,80.6,-0.2414,-0.0629,0.1785,0.136738,30.206,-421.873087,-421.865118,-421.864174,-421.905643,9
75024,CC1=CC=CC(=CC1)C,0.4938,96.22,-0.2057,-0.0229,0.1827,0.183041,34.566,-349.990507,-349.981602,-349.980658,-350.023602,9
75025,CC1=CC=CC2CC1C2,0.7124,91.2,-0.1991,-0.0216,0.1775,0.185506,31.668,-349.962641,-349.954937,-349.953993,-349.994328,9
75026,CC1=CC=CC2CC1O2,1.6568,83.91,-0.212,-0.0402,0.1717,0.161225,30.259,-385.883404,-385.875895,-385.874951,-385.91499,9
75027,CC1=CC=CC2CC2C1,0.699,91.99,-0.1984,-0.0134,0.185,0.184633,32.727,-349.962945,-349.954785,-349.953841,-349.995339,9
75028,CC1=CC=CC2NC2C1,1.5937,88.83,-0.2119,-0.0171,0.1948,0.173039,31.966,-366.003941,-365.995922,-365.994978,-366.036173,9
75029,CC1=CC=CC2OC2C1,1.6647,84.76,-0.2113,-0.0259,0.1854,0.160219,31.172,-385.887579,-385.879635,-385.87869,-385.919862,9
75030,CC1=CC=CC=C(C1)C,0.8885,96.39,-0.2013,-0.022,0.1793,0.183096,34.386,-349.992597,-349.983763,-349.982819,-350.025637,9
75031,CC1=CC=CC=CC=C1,0.2953,93.37,-0.2023,-0.0413,0.161,0.159998,32.33,-348.768427,-348.760149,-348.759205,-348.800842,9
75032,CC1=CC=CC=CCC1,0.6524,97.15,-0.2044,-0.0282,0.1762,0.184241,33.417,-349.972509,-349.964006,-349.963062,-350.005375,9
75033,CC1=CC=CCC(=O)C1,2.3485,85.9,-0.2278,-0.0267,0.2012,0.159298,32.453,-385.93298,-385.924523,-385.923579,-385.966227,9
75034,CC1=CC=CCC(=O)N1,3.1834,83.88,-0.2099,-0.0203,0.1896,0.149273,31.466,-402.011195,-402.003034,-402.00209,-402.043782,9
75035,CC1=CC=CNC(=O)C1,2.6739,83.7,-0.2082,-0.0189,0.1892,0.149403,31.351,-402.011222,-402.003113,-402.002169,-402.043777,9
75036,CC1=CC=CNC(=O)N1,2.1257,80.23,-0.1915,-0.0242,0.1673,0.138262,31.061,-418.070782,-418.06263,-418.061686,-418.103558,9
75037,CC1=CC=CCC2CC12,0.6977,92.55,-0.1984,-0.015,0.1834,0.184589,32.804,-349.962323,-349.95408,-349.953135,-349.994955,9
75038,CC1=CC=CCC2NC12,1.777,89.33,-0.2,-0.017,0.183,0.173041,32.012,-366.001774,-365.993611,-365.992667,-366.034541,9
75039,CC1=CC=CCC2OC12,1.7546,84.98,-0.2111,-0.0257,0.1853,0.160207,31.267,-385.886306,-385.878274,-385.87733,-385.918767,9
75040,CC1=CC=CCC=CC1,0.44,94.53,-0.2035,-0.0187,0.1848,0.18393,33.683,-349.962321,-349.953647,-349.952703,-349.995671,9
75041,CC1=CC=CCCC1=O,2.961,88.53,-0.2306,-0.0662,0.1644,0.16024,32.088,-385.934143,-385.925687,-385.924743,-385.967428,9
75042,CC1=CC=CCNC1=O,3.5075,83.0,-0.2306,-0.0446,0.186,0.149156,31.731,-401.998861,-401.990525,-401.989581,-402.031723,9
75043,CC1=CC=CCOC1=N,2.8218,85.68,-0.2275,-0.0522,0.1754,0.148963,31.175,-401.97084,-401.962729,-401.961785,-402.003506,9
75044,CC1=CC=CCOC1=O,4.2044,79.31,-0.2433,-0.0598,0.1835,0.136677,30.302,-421.87177,-421.863766,-421.862822,-421.904322,9
75045,CC1=CC=CCCC=C1,0.3732,96.74,-0.2055,-0.0232,0.1823,0.184205,33.477,-349.972618,-349.96408,-349.963135,-350.005437,9
75046,CC1=CC=CCCCC1,0.5781,96.06,-0.2098,-0.0074,0.2023,0.207727,35.12,-351.176298,-351.167456,-351.166512,-351.209343,9
75047,CC1=CC=CCCOC1,1.2307,89.45,-0.2127,-0.0111,0.2016,0.183571,33.55,-387.094256,-387.085648,-387.084704,-387.127161,9
75048,CC1=CC=CCOCC1,1.4715,88.83,-0.2204,-0.0208,0.1996,0.183884,33.543,-387.091278,-387.082699,-387.081755,-387.124122,9
75049,CC1=CCC(=O)C(=N)N1,3.9365,79.32,-0.2113,-0.0637,0.1476,0.136705,31.553,-418.057913,-418.049469,-418.048524,-418.091467,9
75050,CC1=CCC(=O)C(=O)C1,4.4935,75.56,-0.2364,-0.0759,0.1605,0.134463,31.532,-421.870938,-421.862277,-421.861333,-421.905198,9
75051,CC1=CNC(=N)C(=O)C1,5.327,81.18,-0.2106,-0.0579,0.1527,0.136137,31.853,-418.044804,-418.036188,-418.035244,-418.079779,9
75052,NC1=[NH+][CH-]C(=O)C(=N)N1,8.4459,79.98,-0.1742,-0.0304,0.1438,0.115171,30.381,-450.144451,-450.136465,-450.13552,-450.176945,9
75053,CC1(O)C(=O)CN=C1N,1.689,69.71,-0.2398,-0.0342,0.2056,0.135048,33.817,-455.18205,-455.17306,-455.172115,-455.215387,9
75054,CC1=CCC(=O)C1(C)C,2.6322,84.27,-0.2353,-0.0139,0.2214,0.180401,36.625,-387.140656,-387.130913,-387.129969,-387.174962,9
75055,CC1=CCC(=O)C1(C)O,2.2797,77.36,-0.2459,-0.0256,0.2203,0.156844,35.305,-423.067413,-423.058002,-423.057058,-423.101249,9
75056,CC1=CNC(=O)C1(C)C,3.2388,81.15,-0.2067,0.0059,0.2126,0.169691,36.209,-403.211988,-403.202322,-403.201378,-403.245838,9
75057,CC1=CNC(=O)C1(C)O,2.835,74.16,-0.2173,-0.0097,0.2075,0.146169,34.815,-439.13653,-439.127235,-439.126291,-439.170007,9
75058,CC1=CCC(=O)C12CC2,2.8406,82.76,-0.2298,-0.0129,0.2168,0.158848,32.573,-385.924524,-385.916081,-385.915136,-385.957408,9
75059,CC1=CCC(=O)C11CN1,4.1612,79.49,-0.2298,-0.0221,0.2076,0.147442,31.726,-401.958921,-401.950566,-401.949622,-401.99191,9
75060,CC1=CCC(=O)C11CO1,3.4901,75.6,-0.2417,-0.0362,0.2055,0.134647,31.004,-421.84086,-421.832572,-421.831628,-421.873805,9
75061,CC1=CNC(=O)C12CC2,3.2697,79.27,-0.2007,0.0012,0.2019,0.148161,32.141,-401.994921,-401.986529,-401.985585,-402.027605,9
75062,CC1=CNC(=O)C11CN1,4.6162,76.19,-0.2073,-0.0131,0.1942,0.136637,31.348,-418.028456,-418.020138,-418.019193,-418.061207,9
75063,CC1=CNC(=O)C11CO1,4.0444,72.18,-0.2167,-0.0268,0.19,0.123773,30.662,-437.909282,-437.90102,-437.900076,-437.942029,9
75064,NC1=NCC(=O)C11CN1,4.404,71.67,-0.2306,-0.0339,0.1967,0.125626,30.209,-434.07141,-434.063493,-434.062549,-434.103834,9
75065,NC1=NCC(=O)C11CO1,2.8788,67.74,-0.2358,-0.0476,0.1882,0.11303,29.373,-453.952876,-453.945115,-453.944171,-453.985133,9
75066,CC1=CCC(=O)C1C#C,2.84,80.76,-0.2402,-0.0239,0.2163,0.13367,32.906,-384.692033,-384.683155,-384.682211,-384.726135,9
75067,CC1=CCC(=O)C1C#N,5.2308,75.63,-0.2651,-0.0431,0.2221,0.123434,30.789,-400.798723,-400.790233,-400.789289,-400.832538,9
75068,CC1=CNC(=O)C1C#C,3.5865,77.52,-0.2165,-0.0065,0.21,0.122988,32.488,-400.761794,-400.753029,-400.752084,-400.795278,9
75069,NC1=NCC(=O)C1C#C,2.8943,73.57,-0.2359,-0.0299,0.2061,0.111893,31.403,-416.807641,-416.799278,-416.798334,-416.840911,9
75070,NC1=NCC(=O)C1C#N,3.5518,68.64,-0.258,-0.0495,0.2085,0.10147,29.439,-432.912509,-432.904475,-432.903531,-432.945625,9
75071,CC1=CCC(=N)N1C=O,4.9239,78.37,-0.2267,-0.023,0.2036,0.136642,30.897,-418.062192,-418.053989,-418.053045,-418.094874,9
75072,CC1=CCC(=O)C1C=O,2.4733,75.62,-0.2436,-0.0431,0.2005,0.133821,31.594,-421.873629,-421.864892,-421.863948,-421.907574,9
75073,CC1=CCC(=O)N1C=N,5.156,79.34,-0.2196,-0.0153,0.2043,0.13591,31.414,-418.056154,-418.047646,-418.046702,-418.089529,9
75074,CC1=CCC(=O)N1C=O,5.7883,74.07,-0.237,-0.0315,0.2055,0.123594,30.422,-437.955506,-437.94723,-437.946286,-437.988496,9
75075,CC1=CNC(=O)C1C=O,3.3166,72.18,-0.2184,-0.0326,0.1857,0.12312,31.175,-437.943986,-437.935348,-437.934404,-437.977595,9
75076,CC1=NCC(=N)N1C=N,1.0234,79.23,-0.2341,-0.0175,0.2166,0.137492,30.902,-414.227883,-414.219551,-414.218607,-414.260858,9
75077,CC1=NCC(=N)N1C=O,3.319,74.21,-0.2529,-0.0302,0.2227,0.124673,30.074,-434.115499,-434.107279,-434.106335,-434.148498,9
75078,CC1=NCC(=O)N1C=N,4.1439,74.33,-0.2454,-0.0267,0.2187,0.124538,30.271,-434.118582,-434.110212,-434.109268,-434.151981,9
75079,CC1=NCC(=O)N1C=O,4.0793,69.19,-0.2588,-0.0448,0.214,0.1121,29.367,-454.01634,-454.008171,-454.007226,-454.04932,9
75080,NC1=NCC(=N)N1C=O,1.4035,70.52,-0.2327,-0.0372,0.1955,0.114375,29.666,-450.187219,-450.179245,-450.178301,-450.219777,9
75081,NC1=NCC(=O)N1C=N,4.6213,70.99,-0.2418,-0.0266,0.2152,0.114237,29.627,-450.174114,-450.166084,-450.16514,-450.206895,9
75082,C1C(=O)N(C(=N1)N)C=O,4.661,65.93,-0.2564,-0.0443,0.2121,0.101675,28.813,-470.07164,-470.06373,-470.062786,-470.104324,9
75083,CC1=CCC(=O)C2CC12,3.3419,82.08,-0.2233,-0.0099,0.2134,0.159918,31.742,-385.922475,-385.914317,-385.913373,-385.955164,9
75084,CC1=CCC(=O)C2NC12,3.2188,78.5,-0.2257,-0.0177,0.2079,0.148444,30.959,-401.960172,-401.952158,-401.951214,-401.992684,9
75085,CC1=CCC(=O)C2OC12,2.9429,74.62,-0.2392,-0.0321,0.2071,0.135572,30.24,-421.841752,-421.83381,-421.832866,-421.874252,9
75086,CC1=CCC(=O)N2CC12,3.8253,78.79,-0.2341,0.0023,0.2364,0.14845,30.619,-401.969397,-401.961416,-401.960472,-402.001822,9
75087,CC1=CNC(=O)C2CC12,3.3979,80.05,-0.2042,0.004,0.2082,0.149659,30.915,-401.996909,-401.989005,-401.988061,-402.029157,9
75088,CC1=CNC(=O)C2NC12,3.3792,76.82,-0.21,-0.0063,0.2037,0.138182,30.096,-418.033808,-418.026031,-418.025087,-418.065983,9
75089,CC1=CNC(=O)C2OC12,3.8279,73.16,-0.2211,-0.0187,0.2024,0.125366,29.328,-437.916273,-437.908585,-437.907641,-437.94842,9
75090,CC1=CNC(=O)N2CC12,4.2497,76.49,-0.2118,-0.0042,0.2076,0.137504,30.17,-418.033862,-418.025955,-418.025011,-418.066387,9
75091,CC1=NCC(=O)C2CN12,2.6364,74.75,-0.2273,-0.0316,0.1957,0.136031,30.148,-418.011493,-418.003445,-418.002501,-418.044544,9
75092,NC1=NCC(=O)C2OC12,3.8871,67.73,-0.2324,-0.0367,0.1957,0.113595,28.842,-453.950833,-453.943329,-453.942384,-453.982843,9
75093,CC1=CCC(=O)C=CC1,3.7976,84.64,-0.225,-0.048,0.177,0.15951100000000001,32.446,-385.926332,-385.917828,-385.916884,-385.959513,9
75094,CC1=CNC(=O)C=CC1,3.8006,82.71,-0.2141,-0.0306,0.1835,0.149152,31.621,-401.9985,-401.990212,-401.989268,-402.031355,9
75095,CC1=CCC(=N)NC1=O,1.68,78.96,-0.2498,-0.046,0.2038,0.137294,31.019,-418.07939,-418.071012,-418.070068,-418.113347,9
75096,CC1=CCC(=N)OC1=O,3.4129,74.48,-0.2736,-0.0566,0.217,0.124302,30.101,-437.95026,-437.942065,-437.941121,-437.983572,9
75097,CC1=CCC(=O)CC1=O,3.6029,77.35,-0.2487,-0.0589,0.1898,0.135046,31.258,-421.891144,-421.882695,-421.881751,-421.924568,9
75098,CC1=CCC(=O)NC1=N,1.5158,79.53,-0.2553,-0.0395,0.2158,0.137491,30.911,-418.081166,-418.072955,-418.07201,-418.11422,9
75099,CC1=CCC(=O)NC1=O,3.2223,73.7,-0.2632,-0.0541,0.2092,0.125122,30.029,-437.983474,-437.975339,-437.974394,-438.016553,9
75100,CC1=CCC(=O)OC1=N,3.2859,75.28,-0.2659,-0.0474,0.2185,0.124316,30.085,-437.951935,-437.943749,-437.942804,-437.985421,9
75101,CC1=CNC(=[NH2+])[CH-]C1=O,6.5953,80.59,-0.206,-0.0003,0.2056,0.137708,32.473,-418.076795,-418.068293,-418.067349,-418.109552,9
75102,CC1=CNC(=O)CC1=O,3.8709,75.38,-0.2378,-0.0595,0.1783,0.124616,30.521,-437.968233,-437.959917,-437.958973,-438.001655,9
75103,NC1=NCC(=N)NC1=O,1.391,71.85,-0.2383,-0.0514,0.1869,0.115033,29.981,-450.188073,-450.180107,-450.179163,-450.221068,9
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75433,CC1=CCCC(C)(O)C1,1.3592,87.95,-0.2249,0.0369,0.2618,0.205092,37.881,-388.324395,-388.31477,-388.313826,-388.357937,9
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75438,CC1=CCNC(C1)C#N,4.5515,82.49,-0.2433,0.0097,0.2529,0.16089,32.642,-382.094171,-382.085514,-382.084569,-382.127481,9
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75470,CC1=CCOC1C1CC1,1.6067,85.64,-0.2249,0.0248,0.2497,0.182388,33.645,-387.086992,-387.078025,-387.077081,-387.121046,9
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75475,CC1=CCOC1CC#C,2.3232,84.46,-0.2289,0.0164,0.2453,0.157246,34.293,-385.865609,-385.856236,-385.855292,-385.900254,9
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75481,CC1=CCOC1OC=N,3.2083,77.58,-0.255,0.0057,0.2607,0.146776,31.992,-439.09569,-439.086663,-439.085719,-439.130372,9
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75483,CC1=CCCC2(C)CC12,0.3065,92.07,-0.2131,0.0302,0.2433,0.20677,35.728,-351.176571,-351.16766,-351.166716,-351.209376,9
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75485,CC1=CCCC2(C)OC12,1.6843,84.67,-0.2269,0.0115,0.2384,0.182365,34.389,-387.106283,-387.097486,-387.096542,-387.139131,9
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75490,CC1=CCOC2(C1)CC2,1.2838,85.0,-0.233,0.0292,0.2622,0.182633,33.7,-387.091411,-387.082879,-387.081935,-387.124224,9
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75501,CC1=CCCC2CC2C1,0.0932,91.56,-0.2217,0.0332,0.2549,0.208009,34.406,-351.162678,-351.154176,-351.153232,-351.195324,9
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75510,CC1=CCCC=C(C1)C,0.2615,94.07,-0.2219,0.0264,0.2483,0.206155,36.397,-351.179357,-351.169975,-351.169031,-351.2132,9
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75512,CC1=CCNC=CC1=O,5.3754,83.3,-0.2143,-0.0422,0.1721,0.149107,32.0,-401.982828,-401.974353,-401.973409,-402.015825,9
75513,CC1=CNCC=CC1=O,5.4635,83.93,-0.2076,-0.0454,0.1622,0.149142,31.95,-401.979887,-401.971431,-401.970487,-402.012848,9
75514,C1CN=C(C(=O)C=C1)N,1.9127,79.12,-0.2286,-0.0741,0.1545,0.138049,30.75,-418.041547,-418.033589,-418.032644,-418.074074,9
75515,CC1=CCCC=CC=C1,0.2814,95.9,-0.2085,-0.0257,0.1828,0.184146,33.526,-349.972985,-349.96443,-349.963486,-350.005839,9
75516,CC1=CCCC=CCC1,0.1703,93.65,-0.2262,0.0266,0.2528,0.207684,35.269,-351.168223,-351.159272,-351.158328,-351.201601,9
75517,CC1=CCCN=COC1,1.9142,82.85,-0.2344,0.0129,0.2473,0.1718,32.793,-403.14984,-403.141286,-403.140342,-403.182825,9
75518,CC1=CCOC=NCC1,2.3061,82.09,-0.2371,0.0013,0.2384,0.17261,32.581,-403.150705,-403.142152,-403.141208,-403.183951,9
75519,CC1=NCCC=CCO1,1.4653,82.48,-0.235,0.016,0.251,0.171544,32.983,-403.153881,-403.145262,-403.144318,-403.187118,9
75520,CC1=CCCCC(=O)C1,2.6538,85.11,-0.2227,-0.0106,0.212,0.183428,33.864,-387.131474,-387.122667,-387.121723,-387.164915,9
75521,CC1=CCCCC(=O)N1,3.1096,83.92,-0.2129,0.0038,0.2167,0.172935,33.086,-403.208148,-403.199488,-403.198544,-403.241545,9
75522,CC1=CCCNC(=O)C1,3.6236,82.03,-0.2289,0.0187,0.2476,0.172632,33.328,-403.200898,-403.192221,-403.191276,-403.234269,9
75523,CC1=CCCNC(=O)N1,3.0654,79.96,-0.2089,0.0206,0.2295,0.162107,32.569,-419.268729,-419.260185,-419.25924,-419.301941,9
75524,CC1=CCCOC(=N)C1,2.7755,82.93,-0.2381,0.0108,0.2488,0.17188,33.175,-403.166655,-403.157913,-403.156968,-403.200222,9
75525,CC1=CCCOC(=O)C1,4.2037,78.21,-0.2384,0.0025,0.241,0.159418,32.418,-423.066258,-423.057529,-423.056585,-423.100151,9
75526,CC1=CCCOC(=O)N1,4.2604,76.24,-0.22,0.0106,0.2306,0.149303,31.349,-439.141723,-439.13341,-439.132466,-439.174775,9
75527,CC1=CCNCC(=O)C1,3.0815,81.77,-0.2187,-0.014,0.2048,0.171852,33.303,-403.162255,-403.153494,-403.15255,-403.195773,9
75528,CC1=CCOCC(=O)C1,3.0014,78.16,-0.225,-0.0222,0.2028,0.15899,32.517,-423.040698,-423.031996,-423.031052,-423.074392,9
75529,CC1=CCOCC(=O)N1,3.5913,77.12,-0.2197,-0.007,0.2127,0.148652,31.628,-439.12165,-439.1132,-439.112256,-439.154981,9
75530,CC1=NCCCC(=O)O1,2.6792,75.3,-0.253,-0.0133,0.2397,0.147675,31.565,-439.136331,-439.127753,-439.126809,-439.170001,9
75531,CC1=NCCNC(=O)N1,1.7482,75.79,-0.2376,0.0049,0.2424,0.150162,31.772,-435.328104,-435.319548,-435.318604,-435.361715,9
75532,CC1=NCCNC(=O)O1,3.3665,71.67,-0.2491,0.0064,0.2555,0.136685,31.075,-455.198455,-455.189954,-455.18901,-455.232158,9
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75534,CC1=NCCOC(=O)N1,2.7752,72.05,-0.2523,-0.0057,0.2466,0.137521,30.41,-455.200585,-455.192353,-455.191408,-455.233747,9
75535,CC1=NCCOC(=O)O1,3.4368,67.8,-0.2658,-0.0053,0.2605,0.124033,29.696,-475.07009,-475.061914,-475.060969,-475.103387,9
75536,C1COC(=O)NC(=N1)N,3.5217,68.57,-0.2437,0.0072,0.2509,0.127172,29.768,-471.256601,-471.248669,-471.247725,-471.289514,9
75537,CC1=CCCCC1(C)C,0.1471,94.75,-0.2255,0.0352,0.2608,0.229461,38.745,-352.390623,-352.380914,-352.37997,-352.424154,9
75538,CC1=CCCCC1(C)O,1.2807,87.81,-0.2327,0.0255,0.2582,0.205413,37.843,-388.320113,-388.310473,-388.309529,-388.35372,9
75539,CC1=CCCOC1(C)C,1.0616,88.14,-0.2333,0.029,0.2624,0.204957,37.556,-388.314224,-388.304588,-388.303644,-388.347932,9
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75579,CC1=CCCCOC1=O,4.6208,79.48,-0.2573,-0.0307,0.2266,0.160161,31.998,-423.073828,-423.065311,-423.064367,-423.107155,9
75580,CC1=CCCNCC1=O,3.296,83.44,-0.2137,-0.0479,0.1658,0.172161,33.326,-403.170408,-403.161546,-403.160602,-403.204973,9
75581,CC1=CCCOCC1=O,3.04,80.19,-0.2371,-0.0503,0.1869,0.159531,32.23,-423.050098,-423.041484,-423.04054,-423.083742,9
75582,CC1=CCOCCC1=O,2.5705,80.36,-0.2422,-0.0499,0.1924,0.159479,32.213,-423.050636,-423.042019,-423.041074,-423.08433,9
75583,CC1=CCOCOC1=N,2.8549,78.18,-0.2454,-0.0293,0.2161,0.148753,31.046,-439.096453,-439.088177,-439.087233,-439.129622,9
75584,CC1=CCOCOC1=O,4.4692,72.36,-0.2673,-0.0414,0.2259,0.136365,30.23,-458.997192,-458.989011,-458.988066,-459.030221,9
75585,CC1=CNCCCC1=O,5.4608,85.78,-0.2011,-0.0216,0.1795,0.172835,33.507,-403.187971,-403.179097,-403.178153,-403.221648,9
75586,CC1=CNCCNC1=O,5.5621,81.56,-0.1988,-0.0018,0.197,0.161772,33.129,-419.252889,-419.244051,-419.243106,-419.286457,9
75587,CC1=CNCCOC1=O,6.3671,77.88,-0.2082,-0.0138,0.1944,0.14898,31.964,-439.127346,-439.11871,-439.117766,-439.160704,9
75588,C1CCN=C(C(=O)C1)N,1.2907,78.78,-0.2256,-0.0489,0.1768,0.161367,32.523,-419.242106,-419.233612,-419.232667,-419.275495,9
75589,C1CNC(=O)C(=NC1)N,2.7685,76.51,-0.2218,-0.022,0.1998,0.150797,31.837,-435.311437,-435.303171,-435.302227,-435.344473,9
75590,NC1=NCCCOC1=N,2.007,77.81,-0.2248,-0.0217,0.2031,0.150222,31.513,-435.282169,-435.273992,-435.273048,-435.315083,9
75591,C1CN=C(C(=O)OC1)N,2.6295,72.46,-0.2346,-0.0361,0.1985,0.137972,30.71,-455.182342,-455.174286,-455.173342,-455.215083,9
75592,C1CN=C(C(=O)CN1)N,0.7933,75.94,-0.2211,-0.057,0.1642,0.149971,32.027,-435.278561,-435.270162,-435.269217,-435.311903,9
75593,C1COCC(=O)C(=N1)N,0.868,72.92,-0.2321,-0.0649,0.1672,0.137079,31.129,-455.156682,-455.148445,-455.147501,-455.189944,9
75594,CC1=CCCCCC=C1,0.2124,95.33,-0.2202,-0.0002,0.22,0.207651,35.273,-351.177873,-351.168952,-351.168007,-351.210941,9
75595,CC1=CCCOCC=C1,1.3219,88.38,-0.2299,-0.0136,0.2162,0.18377,33.648,-387.094234,-387.085608,-387.084664,-387.127091,9
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75601,CC1=CCCOCOC1,2.0154,81.03,-0.2399,0.0096,0.2495,0.183883,33.427,-424.223028,-424.21439,-424.213446,-424.255946,9
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75603,CC1=CCOCCOC1,0.9432,80.61,-0.2341,0.002,0.236,0.183399,33.693,-424.20921,-424.200475,-424.199531,-424.242249,9
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75605,CC1=NCCCCCO1,2.085,83.51,-0.2405,0.0173,0.2578,0.19561,34.374,-404.365978,-404.357063,-404.356119,-404.399259,9
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75612,CC1C(=O)C(O)C1(C)C,2.3558,78.57,-0.2447,-0.0212,0.2235,0.179198,38.281,-424.242973,-424.232609,-424.231665,-424.277579,9
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75622,CC1C(=O)N(C)C11CC1,3.5276,81.26,-0.2271,0.0381,0.2652,0.169632,34.802,-403.161239,-403.151721,-403.150777,-403.195534,9
75623,CN1C(=O)C(O)C11CC1,2.6544,74.2,-0.2333,0.0243,0.2576,0.145849,33.672,-439.081286,-439.071851,-439.070906,-439.115755,9
75624,OC1C(=O)C(O)C11CC1,1.1702,69.5,-0.2536,-0.038,0.2156,0.133741,33.073,-458.939116,-458.93013,-458.929186,-458.972703,9
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75626,OC1C(=O)C(O)C11CO1,1.0195,61.55,-0.2492,-0.0556,0.1936,0.109251,31.751,-494.857156,-494.848183,-494.847239,-494.891064,9
75627,CC12CC1(C)C(=O)C2O,3.0293,77.19,-0.2428,-0.0073,0.2355,0.156994,35.062,-423.026589,-423.017131,-423.016187,-423.060471,9
75628,CC12CC1(O)C(=O)C2O,3.7275,70.46,-0.2438,-0.0119,0.2319,0.133276,33.889,-458.946379,-458.937236,-458.936292,-458.979902,9
75629,CC12CC1(O)C(O)C2=O,1.8629,71.05,-0.2346,-0.0057,0.2289,0.133957,33.161,-458.951557,-458.942692,-458.941748,-458.984888,9
75630,CC12NC1(C)C(=O)C2O,1.4968,73.72,-0.2435,-0.0221,0.2214,0.145385,34.371,-439.069234,-439.059835,-439.058891,-439.10317,9
75631,CC12OC1(C)C(=O)C2O,1.984,69.65,-0.2444,-0.0297,0.2147,0.132108,34.041,-458.94686,-458.937406,-458.936462,-458.981044,9
75632,CC1C(=O)C2(C)CC12C,3.2654,84.12,-0.2296,-0.0033,0.2263,0.180194,36.616,-387.102418,-387.092536,-387.091592,-387.136715,9
75633,CC1C(=O)C2(C)CC12O,3.598,76.8,-0.2326,-0.0081,0.2245,0.156438,35.541,-423.023252,-423.01357,-423.012626,-423.057401,9
75634,CC1C(=O)C2(C)NC12C,3.8456,80.71,-0.2256,-0.0109,0.2147,0.168562,35.936,-403.140089,-403.130365,-403.129421,-403.17419,9
75635,CC1C(=O)C2(C)OC12C,3.0959,76.75,-0.2325,-0.0211,0.2114,0.155622,35.373,-423.025837,-423.016127,-423.015183,-423.060026,9
75636,CC1C(=O)C2(O)CC12C,3.2127,76.94,-0.2288,-0.0091,0.2197,0.156532,35.452,-423.022371,-423.012812,-423.011868,-423.05627,9
75637,CC1C(=O)C2(O)CC12O,3.63,70.12,-0.2302,-0.0114,0.2188,0.132644,34.394,-458.941513,-458.932158,-458.931214,-458.975271,9
75638,CN1C(=N)C2(O)CC12C,2.877,78.79,-0.2202,0.0173,0.2375,0.157382,35.321,-419.173664,-419.164129,-419.163185,-419.20754,9
75639,CN1C(=O)C2(C)CC12C,3.6916,80.83,-0.2269,0.0188,0.2457,0.168997,35.601,-403.158227,-403.148472,-403.147528,-403.192372,9
75640,CN1C(=O)C2(O)CC12C,3.4343,73.59,-0.2275,0.0118,0.2393,0.145357,34.413,-439.077158,-439.067738,-439.066794,-439.110914,9
75641,OC1C(=O)C2(O)CC12O,3.0329,63.44,-0.2288,-0.0181,0.2107,0.109135,33.133,-494.863766,-494.854642,-494.853698,-494.897398,9
75642,CC1C(=O)C2C3CC12C3,2.6971,81.29,-0.2379,-0.0212,0.2167,0.158951,30.749,-385.796144,-385.788384,-385.78744,-385.828224,9
75643,CC1C(=O)C2C3CC12O3,3.5348,75.78,-0.2453,-0.0635,0.1818,0.135675,30.891,-421.88338,-421.875032,-421.874088,-421.916719,9
75644,CC1C(=O)C2N3CC12C3,3.2656,77.74,-0.2251,-0.0364,0.1887,0.146949,30.262,-401.811404,-401.803669,-401.802724,-401.843497,9
75645,CN1C(=O)C2C3CC12C3,3.4087,78.5,-0.2424,0.0061,0.2485,0.147979,29.661,-401.848353,-401.840752,-401.839808,-401.880332,9
75646,CN1C(=O)C2N3CC12C3,3.7321,75.49,-0.2334,-0.0133,0.2202,0.135848,29.253,-417.863659,-417.856038,-417.855093,-417.895731,9
75647,OC1C(=O)C2C3CC12C3,2.6141,73.8,-0.2374,-0.0312,0.2061,0.13561,29.442,-421.719351,-421.711826,-421.710882,-421.751371,9
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75649,OC1C(=O)C2N3CC12C3,2.2444,70.38,-0.2271,-0.0464,0.1806,0.12352,28.992,-437.733683,-437.726179,-437.725234,-437.765713,9
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75667,CN1C(=O)C2CC12C#N,2.7049,72.19,-0.2596,-0.0241,0.2355,0.112269,29.656,-416.810068,-416.801851,-416.800907,-416.843087,9
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75675,OC1C(=O)C2NC12C#N,2.4189,65.35,-0.258,-0.0601,0.1979,0.088685,28.393,-452.711465,-452.703719,-452.702775,-452.744035,9
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75685,OC1C(=N)N2CC12C=O,4.4934,69.09,-0.2631,-0.0595,0.2036,0.110834,30.302,-453.894843,-453.886437,-453.885493,-453.928166,9
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75688,OC1C(=O)C2OC12C=O,2.5335,60.83,-0.2545,-0.0737,0.1807,0.086138,28.651,-493.664155,-493.656107,-493.655163,-493.697295,9
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75692,CC1C(=O)C2NC2C1=O,2.6261,69.09,-0.2454,-0.0387,0.2068,0.124152,29.758,-437.901531,-437.893535,-437.89259,-437.934305,9
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75695,CN1C(=N)C2CN2C1=O,2.0865,71.75,-0.2607,-0.0182,0.2425,0.126141,28.825,-434.09571,-434.088022,-434.087078,-434.12789,9
75696,CN1C(=N)C2NC2C1=O,1.1932,71.97,-0.2525,-0.0226,0.2299,0.126292,29.073,-434.088468,-434.08074,-434.079796,-434.120688,9
75697,CN1C(=N)C2OC2C1=N,2.8057,73.41,-0.2472,-0.0241,0.2231,0.125573,29.251,-434.064339,-434.05652,-434.055576,-434.096804,9
75698,CN1C(=N)C2OC2C1=O,1.7297,68.08,-0.2639,-0.0381,0.2258,0.113483,28.327,-453.967231,-453.959584,-453.958639,-453.999436,9
75699,CN1C(=N)N2CC2C1=O,1.5927,71.76,-0.2569,-0.021,0.2359,0.125963,28.894,-434.09168,-434.083979,-434.083035,-434.123886,9
75700,CN1C(=O)C2CC2C1=O,1.8264,70.23,-0.2597,-0.0277,0.232,0.125445,28.993,-437.957874,-437.949946,-437.949002,-437.990985,9
75701,CN1C(=O)C2CN2C1=O,1.5776,66.65,-0.2688,-0.0324,0.2364,0.113636,28.023,-453.997554,-453.989736,-453.988791,-454.03094,9
75702,CN1C(=O)C2NC2C1=O,2.365,66.8,-0.2631,-0.036,0.2271,0.113779,28.304,-453.989505,-453.981653,-453.980709,-454.022792,9
75703,CN1C(=O)C2OC2C1=O,1.3213,62.92,-0.2768,-0.0524,0.2244,0.100913,27.589,-473.866891,-473.859091,-473.858146,-473.900447,9
75704,OC1C(=O)C2CN2C1=N,1.8315,66.79,-0.2549,-0.0533,0.2016,0.112706,28.829,-453.931328,-453.923699,-453.922755,-453.963548,9
75705,OC1C(=O)C2CC2C1=O,2.4123,65.96,-0.2427,-0.0509,0.1917,0.112373,29.071,-457.782745,-457.775009,-457.774065,-457.815203,9
75706,OC1C(=O)C2CN2C1=O,2.4117,62.22,-0.259,-0.0561,0.2029,0.100246,28.013,-473.826817,-473.819317,-473.818373,-473.858975,9
75707,OC1C(=O)C2NC2C1=O,4.67,62.38,-0.2384,-0.0615,0.1768,0.101107,28.031,-473.816195,-473.808761,-473.807817,-473.848234,9
75708,OC1C(=O)C2OC2C1=O,3.5344,58.96,-0.2634,-0.06,0.2035,0.087454,27.576,-493.693793,-493.686262,-493.685318,-493.726157,9
75709,CC12CCC1C(=O)C2O,2.13,75.31,-0.241,-0.0301,0.2109,0.157727,33.485,-423.018888,-423.009981,-423.009037,-423.052334,9
75710,CC12CCN1C(=N)C2O,4.0568,76.79,-0.2271,0.0048,0.2319,0.159173,33.131,-419.171631,-419.163003,-419.162059,-419.204504,9
75711,CC12CCN1C(=O)C2O,2.4917,71.58,-0.241,-0.0143,0.2267,0.146934,32.222,-439.074301,-439.065727,-439.064783,-439.107259,9
75712,CC12COC1C(=O)C2O,2.7684,68.38,-0.2361,-0.0448,0.1913,0.133774,31.888,-458.932081,-458.923329,-458.922384,-458.96558,9
75713,CC12OCC1C(=O)C2O,3.3812,68.16,-0.235,-0.0383,0.1967,0.134363,31.429,-458.943028,-458.934665,-458.933721,-458.975971,9
75714,CC1C(=O)C2CCC12C,2.913,82.41,-0.2309,-0.0156,0.2153,0.181227,34.766,-387.095438,-387.08625,-387.085305,-387.129425,9
75715,CC1C(=O)C2CCC12O,3.1927,75.19,-0.2334,-0.0184,0.215,0.157414,33.754,-423.020751,-423.011768,-423.010823,-423.054536,9
75716,CC1C(=O)C2COC12C,2.3456,75.41,-0.2406,-0.0255,0.215,0.157352,33.143,-423.021275,-423.012396,-423.011452,-423.054718,9
75717,CC1C(=O)C2NCC12O,3.4911,71.78,-0.2209,-0.0203,0.2006,0.146162,33.113,-439.053973,-439.045135,-439.044191,-439.087369,9
75718,CC1C(=O)C2OCC12C,3.8903,75.4,-0.2293,-0.0314,0.1979,0.157477,33.051,-423.010075,-423.001158,-423.000214,-423.043736,9
75719,CC1C(=O)C2OCC12O,3.5296,68.47,-0.2324,-0.034,0.1984,0.133912,31.766,-458.935227,-458.926697,-458.925753,-458.968434,9
75720,CC1C(=O)N2CCC12C,3.6931,78.71,-0.2347,0.0019,0.2365,0.170478,33.506,-403.152449,-403.143623,-403.142679,-403.185629,9
75721,CN1C(=N)C2OCC12C,4.5174,78.08,-0.2232,0.0221,0.2452,0.158346,33.038,-419.174394,-419.16536,-419.164416,-419.208237,9
75722,CN1C(=O)C2CCC12C,3.8396,80.02,-0.2327,0.0347,0.2674,0.170578,33.614,-403.167823,-403.158794,-403.15785,-403.201372,9
75723,CN1C(=O)C2OCC12C,4.74,73.0,-0.2347,0.0131,0.2478,0.146682,31.938,-439.08099,-439.072218,-439.071274,-439.114362,9
75724,OC1C(=O)C2CCC12O,1.8992,68.16,-0.2447,-0.0333,0.2114,0.134019,32.382,-458.944061,-458.935415,-458.934471,-458.977256,9
75725,OC1C(=O)C2NCC12O,3.4049,64.8,-0.2273,-0.0343,0.193,0.123053,31.567,-474.975252,-474.966856,-474.965912,-475.008351,9
75726,OC1C(=O)C2OCC12O,2.616,61.36,-0.242,-0.0488,0.1932,0.109944,30.83,-494.855191,-494.846674,-494.84573,-494.888444,9
75727,CC1=CC(=O)C(O)C1=O,3.5963,70.64,-0.2533,-0.0925,0.1608,0.110868,30.757,-457.812157,-457.803558,-457.802614,-457.8458,9
75728,CC1C(=O)C=C(C)C1=O,2.0488,77.54,-0.2434,-0.0854,0.158,0.134492,32.167,-421.896264,-421.887238,-421.886294,-421.93056,9
75729,CC1C(=O)C=C(N)C1=O,3.8612,76.19,-0.2334,-0.0699,0.1635,0.124107,31.978,-437.958336,-437.949612,-437.948668,-437.991838,9
75730,CN1C(=N)C=C(C)C1=O,2.6492,80.44,-0.2508,-0.071,0.1798,0.136257,31.951,-418.079857,-418.070873,-418.069929,-418.113805,9
75731,CN1C(=N)C=C(N)C1=O,3.282,78.36,-0.2221,-0.0522,0.1699,0.125644,31.943,-434.13742,-434.1287,-434.127756,-434.170719,9
75732,CN1C(=O)C=C(C)C1=N,1.3608,79.54,-0.2542,-0.0705,0.1837,0.136279,31.859,-418.078487,-418.069644,-418.0687,-418.112047,9
75733,CC1=CC(=O)N(C1=O)C,1.6324,73.9,-0.2641,-0.0838,0.1804,0.123713,31.167,-437.977066,-437.968097,-437.967153,-438.011386,9
75734,CN1C(=O)C=C(N)C1=N,4.6417,77.09,-0.2302,-0.0582,0.172,0.125559,31.909,-434.131945,-434.123323,-434.122378,-434.165031,9
75735,CN1C(=O)C=C(C1=O)N,3.2912,72.04,-0.2298,-0.0634,0.1664,0.11276,31.324,-454.037092,-454.028103,-454.027159,-454.07153,9
75736,NC1=CC(=O)C(O)C1=O,4.8284,69.24,-0.2467,-0.0771,0.1697,0.100802,30.273,-473.875468,-473.867331,-473.866387,-473.908212,9
75737,CC1(C)C=CC(=O)C1O,3.0773,77.74,-0.2488,-0.0543,0.1945,0.15808,34.39,-423.065389,-423.056426,-423.055482,-423.098556,9
75738,CC1(O)C=CC(=O)C1O,2.161,70.36,-0.2526,-0.0588,0.1938,0.134319,33.293,-458.992347,-458.983645,-458.982701,-459.025245,9
75739,CC1C(=O)C=CC1(C)C,3.484,84.66,-0.2341,-0.0423,0.1917,0.181523,35.899,-387.139104,-387.129788,-387.128843,-387.172733,9
75740,CC1C(=O)C=CC1(C)O,3.9276,77.61,-0.2387,-0.0473,0.1914,0.157576,34.911,-423.065579,-423.05644,-423.055495,-423.099036,9
75741,CC1(C=CC(=O)N1C)C,4.2214,81.69,-0.233,-0.024,0.2091,0.170246,35.111,-403.20731,-403.197993,-403.197049,-403.240848,9
75742,CC1C(=O)C=CC11CC1,3.6986,83.65,-0.2329,-0.042,0.1909,0.159612,32.04,-385.920186,-385.91196,-385.911016,-385.953022,9
75743,CC1C(=O)C=CC11CN1,2.5395,79.36,-0.2398,-0.0495,0.1904,0.148329,31.149,-401.959833,-401.951753,-401.950809,-401.99253,9
75744,CC1C(=O)C=CC11CO1,2.676,75.71,-0.2447,-0.0571,0.1876,0.135491,30.447,-421.84251,-421.834519,-421.833574,-421.875165,9
75745,CN1C(=O)C=CC12CC2,4.3656,80.95,-0.2238,-0.0261,0.1977,0.148169,31.32,-401.982921,-401.974713,-401.973769,-402.015623,9
75746,OC1C(=O)C=CC11CC1,3.1795,76.91,-0.2448,-0.0534,0.1914,0.136151,30.542,-421.844339,-421.836474,-421.83553,-421.876722,9
75747,OC1C(=O)C=CC11CN1,1.5447,72.53,-0.2501,-0.0606,0.1895,0.124894,29.636,-437.884241,-437.876538,-437.875593,-437.91647,9
75748,OC1C(=O)C=CC11CO1,2.3967,68.99,-0.2575,-0.0676,0.1899,0.112012,28.964,-457.765174,-457.757552,-457.756607,-457.797393,9
75749,CC1=C(C)C(O)C(=O)C1,2.752,79.3,-0.2402,-0.0243,0.2159,0.157013,35.005,-423.068439,-423.058921,-423.057977,-423.102639,9
75750,CC1=C(C)C(O)C(=O)N1,3.4397,75.92,-0.2139,-0.0081,0.2058,0.146291,34.548,-439.139123,-439.129673,-439.128728,-439.173119,9
75751,CC1C(=O)CC(C)=C1C,2.8972,86.24,-0.2329,-0.0124,0.2204,0.180327,36.512,-387.145103,-387.135178,-387.134234,-387.17994,9
75752,CC1C(=O)NC(C)=C1C,3.6381,83.11,-0.2019,0.008,0.2099,0.169743,36.052,-403.218381,-403.208572,-403.207628,-403.252708,9
75753,CC1=C(N(C(=O)C1)C)C,3.6162,84.1,-0.1955,0.0083,0.2037,0.169574,35.571,-403.214864,-403.205058,-403.204114,-403.24923,9
75754,CC1(CC(=O)C1O)C#C,1.6754,75.38,-0.2489,-0.0349,0.214,0.132057,35.187,-421.79627,-421.786736,-421.785792,-421.830304,9
75755,CC1(CC(=O)C1O)C#N,2.7534,70.06,-0.2717,-0.052,0.2197,0.121828,33.052,-437.903058,-437.893883,-437.892939,-437.936932,9
75756,CC1(NC(=N)C1N)C#N,3.1465,75.78,-0.2547,0.0104,0.2651,0.13572,34.363,-414.1897,-414.180333,-414.179389,-414.223681,9
75757,CC1(NC(=N)C1O)C#C,2.8038,77.39,-0.2458,0.0206,0.2664,0.133364,35.433,-417.961643,-417.952147,-417.951202,-417.995577,9
75758,CC1(NC(=N)C1O)C#N,4.1882,72.02,-0.2649,0.0034,0.2683,0.123022,33.386,-434.067623,-434.058461,-434.057517,-434.101407,9
75759,CC1(NC(=O)C1O)C#C,3.1692,72.44,-0.2495,0.0069,0.2564,0.121011,34.696,-437.866084,-437.856499,-437.855555,-437.900588,9
75760,CC1(OC(=N)C1N)C#C,1.5712,77.08,-0.2472,0.0134,0.2606,0.133885,34.985,-417.967398,-417.957899,-417.956955,-418.00157,9
75761,CC1(OC(=N)C1N)C#N,3.3547,71.75,-0.2675,-0.0058,0.2616,0.123262,33.097,-434.072163,-434.062883,-434.061939,-434.106591,9
75762,CC1(OC(=N)C1O)C#C,1.5445,73.4,-0.2687,0.0054,0.2741,0.120942,34.159,-437.845524,-437.836114,-437.83517,-437.879707,9
75763,CC1(OC(=N)C1O)C#N,3.3275,68.09,-0.2945,-0.0143,0.2802,0.110461,32.185,-453.948897,-453.939791,-453.938847,-453.983015,9
75764,CC1(OC(=O)C1N)C#C,3.2758,71.74,-0.2482,-0.0022,0.2461,0.121888,33.965,-437.870688,-437.861385,-437.860441,-437.904634,9
75765,CC1(OC(=O)C1N)C#N,4.0929,66.58,-0.2704,-0.0215,0.2489,0.111429,32.018,-453.974433,-453.965465,-453.964521,-454.008198,9
75766,CC1(OC(=O)C1O)C#C,3.193,68.19,-0.2684,-0.0156,0.2528,0.109132,33.029,-457.747232,-457.73812,-457.737176,-457.781022,9
75767,CC1(OC(=O)C1O)C#N,3.4558,62.89,-0.2848,-0.0261,0.2586,0.098397,31.166,-473.849642,-473.840716,-473.839772,-473.88362,9
75768,CC1C(=N)OC1(C)C#C,2.6182,80.18,-0.2633,0.0151,0.2784,0.144823,35.226,-401.923162,-401.913726,-401.912782,-401.957134,9
75769,CC1C(=N)OC1(C)C#N,3.3893,74.79,-0.2847,-0.0047,0.28,0.134425,33.224,-418.027437,-418.018346,-418.017401,-418.061222,9
75770,CC1C(=O)CC1(C)C#C,2.2155,82.26,-0.2405,-0.0211,0.2194,0.155593,36.419,-385.873292,-385.863571,-385.862627,-385.907541,9
75771,CC1C(=O)CC1(C)C#N,2.2094,76.91,-0.2591,-0.0373,0.2218,0.145403,34.275,-401.980835,-401.971483,-401.970539,-402.01491,9
75772,CC1C(=O)CC1(O)C#C,3.1634,75.61,-0.2417,-0.0217,0.22,0.131742,35.252,-421.798054,-421.788524,-421.787579,-421.832297,9
75773,CC1C(=O)CC1(O)C#N,1.3645,70.42,-0.2609,-0.039,0.2219,0.121432,33.163,-437.903237,-437.894093,-437.893148,-437.937245,9
75774,CC1C(=O)NC1(C)C#C,3.4044,79.18,-0.2462,0.0235,0.2696,0.14482,35.771,-401.944101,-401.934468,-401.933524,-401.978352,9
75775,CC1C(=O)OC1(C)C#C,4.1203,74.86,-0.2683,0.0069,0.2753,0.132844,34.172,-421.827262,-421.817984,-421.81704,-421.861133,9
75776,CC1C(=O)OC1(C)C#N,4.2873,69.63,-0.2915,-0.0129,0.2786,0.122374,32.21,-437.930729,-437.921774,-437.92083,-437.96444,9
75777,CN1C(=O)CC1(C)C#C,3.5364,79.67,-0.2472,0.0268,0.274,0.144865,35.207,-401.943375,-401.933695,-401.932751,-401.977819,9
75778,CN1C(=O)CC1(C)C#N,3.4055,74.53,-0.2658,0.008,0.2738,0.134532,33.19,-418.049036,-418.039702,-418.038758,-418.083296,9
75779,OC1C(=O)CC1(O)C#C,1.5339,68.19,-0.2562,-0.0402,0.216,0.108604,33.563,-457.721556,-457.71246,-457.711516,-457.755221,9
75780,OC1C(=O)CC1(O)C#N,2.6273,63.66,-0.2585,-0.0504,0.2081,0.098197,31.702,-473.824488,-473.81578,-473.814836,-473.857852,9
75781,CC1(CC(=O)C1O)C=O,2.1297,70.44,-0.2584,-0.0421,0.2163,0.132212,33.796,-458.977178,-458.967707,-458.966763,-459.011677,9
75782,CC1(NC(=N)C1O)C=O,4.176,70.93,-0.247,-0.035,0.212,0.133203,34.217,-455.138867,-455.129261,-455.128317,-455.174309,9
75783,CC1(NC(=O)C1O)C=O,2.9986,66.0,-0.2551,-0.0406,0.2145,0.120822,33.506,-475.042521,-475.032925,-475.031981,-475.077535,9
75784,CC1(OC(=N)C1O)C=O,2.0105,66.85,-0.2662,-0.047,0.2193,0.120782,33.056,-475.022803,-475.013335,-475.012391,-475.057787,9
75785,CC1(OC(=O)C1O)C=O,2.1001,61.84,-0.2715,-0.0527,0.2187,0.108831,32.035,-494.924684,-494.915421,-494.914477,-494.959315,9
75786,CC1C(=N)OC1(C)C=O,2.6164,73.81,-0.2598,-0.0438,0.216,0.144698,34.121,-439.101738,-439.092237,-439.091293,-439.136449,9
75787,CC1C(=O)CC1(C)C=O,2.9918,76.9,-0.246,-0.0349,0.2111,0.155635,35.128,-423.052814,-423.043087,-423.042143,-423.087693,9
75788,CC1C(=O)CC1(O)C=O,2.5779,70.2,-0.2498,-0.0452,0.2045,0.131706,34.088,-458.978279,-458.968761,-458.967817,-459.012935,9
75789,CC1C(=O)NC1(C)C=O,4.1948,73.28,-0.2495,-0.0385,0.211,0.144963,34.449,-439.123142,-439.113587,-439.112643,-439.157611,9
75790,CC1C(=O)OC1(C)C=O,3.4152,68.61,-0.2714,-0.0499,0.2215,0.132726,33.081,-459.005689,-458.996348,-458.995404,-459.040262,9
75791,CN1C(=O)CC1(C)C=O,1.5874,74.56,-0.2489,-0.0411,0.2079,0.144893,34.061,-439.123008,-439.113339,-439.112395,-439.157882,9
75792,OC1C(=O)CC1(O)C=O,1.0013,63.07,-0.2624,-0.0458,0.2166,0.108956,32.002,-494.904063,-494.895233,-494.894289,-494.937811,9
75793,CC1C(=N)OC11CCC1,2.8318,80.49,-0.2552,0.0313,0.2865,0.171042,32.942,-403.150108,-403.141513,-403.140569,-403.183438,9
75794,CC1C(=N)OC11COC1,1.0124,73.09,-0.2613,0.0202,0.2815,0.14704,31.218,-439.065056,-439.05659,-439.055646,-439.098609,9
75795,CC1C(=O)CC11CCC1,2.8558,82.81,-0.2348,-0.0149,0.22,0.18144,34.192,-387.094556,-387.085558,-387.084614,-387.128502,9
75796,CC1C(=O)CC11CCO1,2.7849,75.57,-0.2329,-0.0208,0.2121,0.157389,32.683,-423.020756,-423.011906,-423.010962,-423.054841,9
75797,CC1C(=O)CC11COC1,1.1903,75.32,-0.2426,-0.0256,0.217,0.157527,32.413,-423.011702,-423.002819,-423.001874,-423.046257,9
75798,CC1C(=O)NC11CCC1,3.7451,79.76,-0.2418,0.0375,0.2793,0.170998,33.473,-403.169893,-403.161122,-403.160177,-403.203414,9
75799,CC1C(=O)NC11COC1,1.7192,72.43,-0.2504,0.0269,0.2773,0.147024,31.729,-439.086204,-439.077552,-439.076608,-439.120013,9
75800,CC1C(=O)OC11CCC1,4.2275,75.2,-0.2663,0.014,0.2802,0.159029,31.927,-423.054485,-423.046029,-423.045085,-423.087743,9
75801,CC1C(=O)OC11COC1,2.7877,67.96,-0.265,0.0018,0.2668,0.135042,30.186,-458.968882,-458.960564,-458.959619,-459.002363,9
75802,CN1C(=O)CC12CCC2,3.8139,80.82,-0.2365,0.0404,0.2768,0.171004,32.97,-403.168091,-403.159237,-403.158293,-403.201867,9
75803,CN1C(=O)CC12COC2,1.8672,73.31,-0.2483,0.0295,0.2778,0.146969,31.266,-439.083821,-439.075056,-439.074112,-439.118023,9
75804,NC1C(=N)OC11CCC1,1.6863,77.15,-0.2462,0.0226,0.2687,0.160341,32.52,-419.193987,-419.185444,-419.1845,-419.227337,9
75805,NC1C(=N)OC11COC1,0.8145,69.76,-0.2544,0.0111,0.2655,0.136322,30.81,-455.108206,-455.099818,-455.098873,-455.14166,9
75806,NC1C(=O)OC11CCC1,4.945,71.97,-0.2521,0.0047,0.2568,0.148093,31.598,-439.095765,-439.087455,-439.086511,-439.128845,9
75807,NC1C(=O)OC11COC1,2.2334,64.67,-0.2542,-0.0069,0.2473,0.12431,29.809,-475.011296,-475.003071,-475.002127,-475.044629,9
75808,OC1C(=N)NC11COC1,2.6294,70.41,-0.2477,0.0184,0.2661,0.135573,31.391,-455.103029,-455.094518,-455.093574,-455.136526,9
75809,OC1C(=N)OC11CCC1,1.7374,73.6,-0.2661,0.0136,0.2798,0.147152,31.905,-439.07239,-439.063805,-439.06286,-439.105993,9
75810,OC1C(=N)OC11COC1,0.7897,66.18,-0.2613,0.0044,0.2657,0.123195,30.116,-474.985796,-474.977394,-474.97645,-475.019538,9
75811,OC1C(=O)CC11CCC1,2.2319,75.87,-0.2487,-0.0269,0.2218,0.158146,32.814,-423.018131,-423.009455,-423.008511,-423.051615,9
75812,OC1C(=O)CC11CCO1,1.9454,68.5,-0.2402,-0.0362,0.2041,0.13412,31.29,-458.943125,-458.934641,-458.933697,-458.976557,9
75813,OC1C(=O)CC11COC1,1.7014,68.53,-0.2517,-0.0385,0.2132,0.134196,31.064,-458.934186,-458.925649,-458.924705,-458.967886,9
75814,OC1C(=O)NC11CCC1,2.8643,72.78,-0.2511,0.0195,0.2706,0.147322,32.258,-439.09205,-439.083396,-439.082452,-439.125598,9
75815,OC1C(=O)NC11COC1,1.2085,65.45,-0.2537,0.0107,0.2645,0.123335,30.503,-475.007079,-474.99858,-474.997636,-475.040827,9
75816,OC1C(=O)OC11CCC1,3.0106,68.4,-0.2653,-0.0014,0.2639,0.135072,30.876,-458.974432,-458.965978,-458.965034,-459.008101,9
75817,OC1C(=O)OC11COC1,2.2384,61.18,-0.264,-0.0129,0.2511,0.11126,29.06,-494.887508,-494.879338,-494.878393,-494.92092,9
75818,CC12CC1CC(=O)C2O,2.6591,74.85,-0.2522,-0.0297,0.2224,0.158828,32.928,-423.049424,-423.040989,-423.040045,-423.082088,9
75819,CC12CC1NC(=O)C2O,3.3094,71.63,-0.2435,0.0112,0.2547,0.148305,32.127,-439.116481,-439.108221,-439.107277,-439.149029,9
75820,CC12CC1OC(=N)C2O,2.3068,72.48,-0.2577,0.0112,0.2689,0.147646,32.085,-439.089458,-439.08116,-439.080216,-439.122155,9
75821,CC12CC1OC(=O)C2N,3.3466,70.84,-0.2437,0.0028,0.2466,0.14818,32.114,-439.110151,-439.101759,-439.100815,-439.142855,9
75822,CC12CC1OC(=O)C2O,3.2413,67.54,-0.2692,-0.0054,0.2638,0.135456,31.147,-458.989558,-458.981394,-458.98045,-459.022155,9
75823,CC12CN1CC(=O)C2O,1.0728,71.46,-0.2394,-0.039,0.2004,0.146826,32.219,-439.083407,-439.075027,-439.074083,-439.116125,9
75824,CC12NC1CC(=O)C2O,4.3962,71.43,-0.2351,-0.0204,0.2146,0.147028,32.613,-439.090985,-439.082331,-439.081387,-439.124622,9
75825,CC12OC1CC(=O)C2O,3.4145,67.76,-0.2609,-0.032,0.2289,0.134353,31.619,-458.976797,-458.968483,-458.967538,-459.009423,9
75826,CC1C(=N)OC2CC12C,2.8982,79.48,-0.2456,0.0257,0.2713,0.170936,33.621,-403.165494,-403.156822,-403.155878,-403.198457,9
75827,CC1C(=N)OC2CC12O,2.7534,72.26,-0.2486,0.0222,0.2707,0.14719,32.512,-439.087025,-439.078653,-439.077709,-439.119677,9
75828,CC1C(=O)CC2CC12C,2.769,81.81,-0.2377,-0.015,0.2228,0.181915,34.635,-387.125313,-387.116395,-387.115451,-387.15852,9
75829,CC1C(=O)CC2CC12O,2.2245,74.52,-0.2408,-0.0186,0.2223,0.158196,33.545,-423.0482,-423.039549,-423.038605,-423.081156,9
75830,CC1C(=O)CC2NC12C,4.0111,78.6,-0.2368,-0.0109,0.2259,0.170683,33.765,-403.170034,-403.161299,-403.160355,-403.203099,9
75831,CC1C(=O)CC2OC12C,3.1369,74.71,-0.2447,-0.0185,0.2262,0.157745,33.146,-423.055516,-423.046799,-423.045855,-423.088693,9
75832,CC1C(=O)CN2CC12C,2.0007,78.34,-0.2273,-0.0235,0.2038,0.170058,33.824,-403.161627,-403.152809,-403.151864,-403.194804,9
75833,CC1C(=O)NC2CC12C,3.5447,78.6,-0.2357,0.0266,0.2622,0.171477,33.827,-403.192853,-403.184162,-403.183218,-403.225725,9
75834,CC1C(=O)NC2CC12O,3.2697,71.46,-0.2417,0.0231,0.2647,0.147706,32.745,-439.115036,-439.106628,-439.105684,-439.147632,9
75835,CC1C(=O)OC2CC12C,4.2279,74.42,-0.266,0.0096,0.2757,0.158857,32.619,-423.067895,-423.059398,-423.058454,-423.100696,9
75836,CC1C(=O)OC2CC12O,4.2252,67.28,-0.2623,0.0057,0.268,0.13511,31.498,-458.989169,-458.980981,-458.980037,-459.021659,9
75837,CN1C(=O)CC2CC12C,3.6931,79.65,-0.2258,0.0321,0.2579,0.171342,33.475,-403.190971,-403.182233,-403.181289,-403.223964,9
75838,CN1C(=O)NC2CC12C,3.8464,75.67,-0.222,0.0571,0.2791,0.159989,33.101,-419.246657,-419.237969,-419.237025,-419.279582,9
75839,CN1C(=O)OC2CC12C,4.8987,71.84,-0.2375,0.0537,0.2912,0.147442,31.8,-439.123267,-439.114771,-439.113827,-439.156194,9
75840,NC1C(=O)OC2CC12O,3.7959,63.89,-0.2532,-0.0009,0.2523,0.124385,30.896,-475.030738,-475.022705,-475.021761,-475.063121,9
75841,OC1C(=N)OC2CC12O,1.6175,65.16,-0.2612,0.0071,0.2683,0.123964,30.904,-475.011017,-475.003076,-475.002131,-475.043309,9
75842,OC1C(=O)CC2CC12O,1.5518,67.51,-0.2579,-0.0339,0.224,0.135103,31.803,-458.972506,-458.964372,-458.963427,-459.004892,9
75843,OC1C(=O)NC2CC12O,2.5723,64.41,-0.2506,0.0071,0.2577,0.124604,30.973,-475.038746,-475.030822,-475.029878,-475.070922,9
75844,OC1C(=O)OC2CC12O,2.8059,60.34,-0.2719,-0.0099,0.2621,0.111769,29.958,-494.910877,-494.903073,-494.902129,-494.943069,9
75845,CC1C(=O)CC=C1C#C,2.1687,83.87,-0.2395,-0.0311,0.2084,0.134053,32.791,-384.699451,-384.690653,-384.689708,-384.733204,9
75846,CC1C(=O)CC=C1C#N,2.5824,77.38,-0.262,-0.0556,0.2065,0.123817,30.659,-400.80389,-400.79546,-400.794516,-400.837458,9
75847,CC1C(=O)NC=C1C#C,2.5255,82.32,-0.2104,-0.0288,0.1816,0.123548,32.281,-400.773185,-400.764549,-400.763605,-400.806418,9
75848,CC1C(=O)NC=C1C#N,3.4371,75.71,-0.2412,-0.0517,0.1895,0.113536,29.905,-416.878862,-416.870668,-416.869724,-416.911874,9
75849,CN1C(=N)CN=C1C#C,1.3388,81.6,-0.2238,-0.0412,0.1826,0.124067,31.493,-396.921982,-396.913198,-396.912254,-396.956196,9
75850,CN1C(=N)CN=C1C#N,2.9608,75.52,-0.245,-0.0659,0.1791,0.113568,29.592,-413.02201,-413.013538,-413.012594,-413.056088,9
75851,CN1C(=O)CC=C1C#C,3.019,81.39,-0.2122,-0.0349,0.1774,0.123071,31.904,-400.76706,-400.758364,-400.75742,-400.800436,9
75852,CN1C(=O)CC=C1C#N,1.8047,75.28,-0.2364,-0.0593,0.177,0.112687,29.855,-416.869188,-416.860829,-416.859885,-416.90244,9
75853,CN1C(=O)CN=C1C#C,3.001,76.08,-0.2457,-0.0503,0.1954,0.111875,30.519,-416.824262,-416.815774,-416.81483,-416.857562,9
75854,CN1C(=O)CN=C1C#N,1.5348,70.22,-0.2694,-0.0761,0.1933,0.101297,28.664,-432.923352,-432.915155,-432.914211,-432.956569,9
75855,NC1C(=O)NC=C1C#C,3.6187,79.24,-0.2135,-0.0351,0.1784,0.11253,31.958,-416.811233,-416.802632,-416.801688,-416.844516,9
75856,NC1C(=O)NC=C1C#N,3.5072,72.7,-0.2427,-0.0575,0.1853,0.102559,29.578,-432.91672,-432.908598,-432.907654,-432.949713,9
75857,OC1C(=N)NC=C1C#C,3.7742,81.27,-0.2079,-0.0294,0.1785,0.11211,31.918,-416.788188,-416.779712,-416.778768,-416.821265,9
75858,OC1C(=N)NC=C1C#N,6.6658,74.59,-0.2377,-0.0522,0.1855,0.102036,29.617,-432.893914,-432.885827,-432.884882,-432.926858,9
75859,OC1C(=O)CC=C1C#C,2.3832,77.29,-0.2444,-0.0372,0.2072,0.110577,31.339,-420.618865,-420.610451,-420.609506,-420.652098,9
75860,OC1C(=O)CC=C1C#N,2.7682,70.85,-0.2649,-0.0611,0.2038,0.09999,29.559,-436.719322,-436.711039,-436.710094,-436.752916,9
75861,OC1C(=O)NC=C1C#C,2.7934,75.36,-0.2192,-0.0407,0.1785,0.099969,30.858,-436.690054,-436.681746,-436.680802,-436.723018,9
75862,OC1C(=O)NC=C1C#N,4.7808,68.81,-0.2517,-0.064,0.1877,0.089823,28.604,-452.794832,-452.786896,-452.785951,-452.827674,9
75863,CC1C(=O)CC=C1C=O,3.1691,76.88,-0.2495,-0.0684,0.1811,0.134463,31.372,-421.877631,-421.869013,-421.868069,-421.911406,9
75864,CC1C(=O)NC=C1C=O,4.1218,76.03,-0.2399,-0.0587,0.1811,0.12427,30.516,-437.954982,-437.94663,-437.945686,-437.988152,9
75865,CN1C(=N)CN=C1C=O,1.5581,74.69,-0.2329,-0.0814,0.1515,0.124504,30.263,-434.100244,-434.091647,-434.090703,-434.134216,9
75866,CN1C(=O)CC=C1C=O,3.0387,75.13,-0.2286,-0.0732,0.1555,0.123563,30.489,-437.94575,-437.937247,-437.936303,-437.979215,9
75867,CN1C(=O)CN=C1C=O,0.813,69.49,-0.2582,-0.0891,0.1691,0.112324,29.289,-454.002734,-453.994424,-453.993479,-454.036014,9
75868,OC1C(=N)NC=C1C=O,6.4584,74.97,-0.2352,-0.0554,0.1798,0.11265,30.324,-453.967995,-453.95967,-453.958726,-454.001252,9
75869,OC1C(=O)CC=C1C=O,2.516,69.27,-0.2574,-0.074,0.1834,0.110784,30.087,-457.794666,-457.786267,-457.785322,-457.828219,9
75870,OC1C(=O)NC=C1C=O,4.874,68.95,-0.249,-0.0658,0.1832,0.100462,29.285,-473.869398,-473.861239,-473.860294,-473.902549,9
75871,C[C-]1C(=[NH2+])NC=CC1=O,6.7339,79.79,-0.2025,-0.0028,0.1997,0.137711,32.423,-418.074966,-418.066455,-418.065511,-418.107767,9
75872,CC1C(=O)CC=CC1=O,3.5349,75.78,-0.2453,-0.0635,0.1818,0.135675,30.891,-421.88338,-421.875032,-421.874088,-421.916718,9
75873,CC1C(=O)NC=CC1=O,3.8811,73.41,-0.2457,-0.06,0.1857,0.125114,30.073,-437.963764,-437.955705,-437.954761,-437.996724,9
75874,CN1C(=O)CC=CC1=N,3.4378,78.79,-0.2487,-0.0436,0.2051,0.137788,30.338,-418.071572,-418.063413,-418.062469,-418.104683,9
75875,CN1C(=N)CC=CC1=O,3.9191,77.98,-0.2439,-0.0483,0.1956,0.137762,30.334,-418.068722,-418.060528,-418.059584,-418.102167,9
75876,O[C-]1C(=[NH2+])NC=CC1=O,5.7398,73.54,-0.1955,-0.0133,0.1822,0.115173,30.049,-454.010701,-454.002974,-454.002029,-454.042563,9
75877,OC1C(=O)CC=CC1=O,3.072,69.17,-0.2482,-0.0744,0.1738,0.11218,29.574,-457.80036,-457.792347,-457.791402,-457.833278,9
75878,OC1C(=O)NC=CC1=O,5.5524,66.55,-0.2482,-0.0682,0.18,0.101675,28.466,-473.882398,-473.87489,-473.873946,-473.914481,9
75879,CC1(C)CCC(=O)C1O,2.5858,77.76,-0.2518,-0.0258,0.226,0.18108,36.303,-424.26947,-424.260073,-424.259129,-424.302972,9
75880,CC1(C)CNC(=O)C1O,3.6407,74.63,-0.2521,0.0248,0.2769,0.170909,35.42,-440.339733,-440.330538,-440.329594,-440.372988,9
75881,CC1(C)COC(=N)C1O,2.4832,75.64,-0.2674,0.0202,0.2876,0.170491,35.194,-440.314408,-440.305249,-440.304304,-440.347649,9
75882,CC1(C)COC(=O)C1N,3.2016,73.95,-0.2428,0.0108,0.2536,0.171118,35.208,-440.333441,-440.324145,-440.323201,-440.366926,9
75883,CC1(C)COC(=O)C1O,3.3185,70.56,-0.2743,0.0024,0.2767,0.158349,34.21,-460.214741,-460.205735,-460.204791,-460.247896,9
75884,CC1(C)NCC(=O)C1O,2.1038,74.51,-0.231,-0.0308,0.2002,0.169711,35.72,-440.308264,-440.298982,-440.298038,-440.341659,9
75885,CC1(C)OCC(=O)C1O,1.0297,71.26,-0.2568,-0.0371,0.2197,0.156685,34.981,-460.189667,-460.180422,-460.179477,-460.223119,9
75886,CC1(O)CCC(=O)C1O,1.4758,70.61,-0.252,-0.0306,0.2214,0.157456,35.14,-460.197619,-460.18848,-460.187536,-460.230974,9
75887,CC1(O)CNC(=O)C1O,2.6159,67.54,-0.254,0.0204,0.2744,0.147245,34.277,-476.267467,-476.258532,-476.257588,-476.300545,9
75888,CC1(O)COC(=N)C1O,1.574,68.49,-0.2655,0.0154,0.2809,0.146809,34.062,-476.241142,-476.23224,-476.231296,-476.274207,9
75889,CC1(O)COC(=O)C1N,2.6903,66.9,-0.2457,0.0056,0.2513,0.147373,34.087,-476.260966,-476.251888,-476.250944,-476.294379,9
75890,CC1(O)COC(=O)C1O,2.632,63.54,-0.2722,-0.0024,0.2698,0.134644,33.09,-496.14134,-496.132585,-496.131641,-496.17433,9
75891,CC1C(=N)OCC1(C)C,3.0494,82.61,-0.253,0.031,0.284,0.194094,36.526,-404.384947,-404.375504,-404.37456,-404.418517,9
75892,CC1C(=N)OCC1(C)O,4.121,75.91,-0.2523,0.0323,0.2847,0.170134,35.468,-440.312273,-440.303031,-440.302087,-440.345735,9
75893,CC1C(=O)CCC1(C)C,2.7536,84.71,-0.2331,-0.0109,0.2222,0.204433,37.856,-388.34213,-388.332339,-388.331395,-388.376122,9
75894,CC1C(=O)CCC1(C)O,3.2579,77.83,-0.2367,-0.0136,0.2231,0.180599,36.823,-424.270536,-424.260915,-424.259971,-424.304478,9
75895,CC1C(=O)COC1(C)C,2.0447,78.0,-0.24,-0.0211,0.2189,0.180144,36.474,-424.265159,-424.255545,-424.2546,-424.299041,9
75896,CC1C(=O)NCC1(C)C,3.6435,81.63,-0.2356,0.037,0.2727,0.19417,36.989,-404.412514,-404.402906,-404.40196100000003,-404.446228,9
75897,CC1C(=O)NCC1(C)O,4.178,74.87,-0.2396,0.0349,0.2745,0.170328,35.945,-440.340023,-440.330618,-440.329674,-440.373605,9
75898,CC1C(=O)OCC1(C)C,4.3388,77.42,-0.2591,0.015,0.2741,0.182028,35.532,-424.287191,-424.277904,-424.27696,-424.320669,9
75899,CC1C(=O)OCC1(C)O,5.1904,70.75,-0.2601,0.0161,0.2762,0.158045,34.478,-460.214704,-460.205617,-460.204673,-460.248079,9
75900,CC1(CCC(=O)N1C)C,3.8108,82.58,-0.2315,0.0389,0.2705,0.194044,36.609,-404.413186,-404.403574,-404.402629,-404.447017,9
75901,CC1(CNC(=O)N1C)C,3.954,78.88,-0.2281,0.0669,0.2949,0.183033,35.952,-420.470447,-420.460959,-420.460015,-420.504094,9
75902,CC1(COC(=O)N1C)C,5.021,74.91,-0.2428,0.059,0.3018,0.170468,34.773,-440.348795,-440.339406,-440.338462,-440.382635,9
75903,CC1C(=N)OCC11CC1,3.0436,80.02,-0.2536,0.0301,0.2838,0.171899,32.784,-403.161327,-403.152827,-403.151883,-403.194433,9
75904,CC1C(=N)OCC11CN1,2.7631,76.41,-0.2531,0.0251,0.2782,0.160723,31.852,-419.202485,-419.19414,-419.193196,-419.235525,9
75905,CC1C(=N)OCC11CO1,3.3538,72.8,-0.259,0.0217,0.2807,0.147647,31.252,-439.084973,-439.076655,-439.075711,-439.118191,9
75906,CC1C(=O)CCC11CC1,2.6751,81.95,-0.2331,-0.0147,0.2183,0.182558,33.97,-387.11803,-387.109276,-387.108332,-387.151575,9
75907,CC1C(=O)CCC11CN1,2.2018,78.37,-0.2387,-0.0198,0.2189,0.171426,33.025,-403.159645,-403.151052,-403.150107,-403.193052,9
75908,CC1C(=O)CCC11CO1,2.8272,74.73,-0.2404,-0.0219,0.2186,0.158456,32.39,-423.043262,-423.034715,-423.033771,-423.076756,9
75909,CC1C(=O)COC11CC1,1.882,75.34,-0.24,-0.0245,0.2155,0.158183,32.61,-423.035992,-423.027438,-423.026493,-423.069266,9
75910,CC1C(=O)NCC11CC1,3.6381,78.89,-0.2352,0.035,0.2702,0.172184,33.12,-403.18776,-403.179149,-403.178205,-403.221057,9
75911,CC1C(=O)NCC11CN1,2.2283,75.31,-0.2401,0.0302,0.2703,0.160964,32.231,-419.230334,-419.221913,-419.220969,-419.263436,9
75912,CC1C(=O)NCC11CO1,3.7961,71.75,-0.2432,0.0278,0.271,0.147949,31.589,-439.112435,-439.103997,-439.103053,-439.145934,9
75913,CC1C(=O)OCC11CC1,4.3131,74.81,-0.2595,0.014,0.2736,0.15976,31.829,-423.063625,-423.055255,-423.054311,-423.096717,9
75914,CC1C(=O)OCC11CN1,3.4355,71.2,-0.2569,0.0088,0.2656,0.148529,30.92,-439.105595,-439.097439,-439.096495,-439.138453,9
75915,CC1C(=O)OCC11CO1,4.4138,67.66,-0.266,0.0053,0.2713,0.135474,30.305,-458.98698,-458.978784,-458.97784,-459.020279,9
75916,CN1C(=O)CCC12CC2,3.5572,80.23,-0.2224,0.0364,0.2587,0.171834,32.9,-403.186073,-403.177481,-403.176537,-403.219215,9
75917,CN1C(=O)NCC12CC2,3.7703,76.42,-0.2177,0.0639,0.2816,0.160819,32.252,-419.241757,-419.233282,-419.232338,-419.274766,9
75918,CN1C(=O)OCC12CC2,4.845,72.52,-0.2317,0.0566,0.2883,0.148225,31.069,-439.119709,-439.111322,-439.110378,-439.153005,9
75919,NC1C(=N)OCC11CN1,0.5683,73.01,-0.2469,0.0198,0.2667,0.150287,31.279,-435.249541,-435.241353,-435.240409,-435.282303,9
75920,NC1C(=O)OCC11CC1,4.4042,71.48,-0.2521,0.0101,0.2622,0.149088,31.262,-439.105171,-439.096994,-439.09605,-439.137909,9
75921,NC1C(=O)OCC11CN1,2.2257,67.89,-0.2468,0.0031,0.2498,0.13807,30.361,-455.150636,-455.142594,-455.14165,-455.183327,9
75922,NC1C(=O)OCC11CO1,2.0457,64.27,-0.249,-0.0018,0.2472,0.12488,29.819,-475.029915,-475.021855,-475.020911,-475.062855,9
75923,OC1C(=N)OCC11CC1,2.4828,73.13,-0.269,0.0189,0.288,0.14857,31.289,-439.08872,-439.080681,-439.079737,-439.121176,9
75924,OC1C(=N)OCC11CN1,1.0254,69.49,-0.2566,0.0126,0.2693,0.13733,30.413,-455.1297,-455.121788,-455.120844,-455.162112,9
75925,OC1C(=N)OCC11CO1,2.293,65.76,-0.2676,0.0081,0.2757,0.124326,29.785,-475.009161,-475.001291,-475.000347,-475.041697,9
75926,OC1C(=O)CCC11CC1,2.559,75.19,-0.2488,-0.027,0.2217,0.159227,32.398,-423.045434,-423.037124,-423.036179,-423.078256,9
75927,OC1C(=O)CCC11CN1,1.3501,71.75,-0.2435,-0.0327,0.2108,0.148063,31.468,-439.087266,-439.079093,-439.078148,-439.120058,9
75928,OC1C(=O)CCC11CO1,2.6135,67.85,-0.2563,-0.0376,0.2187,0.135102,30.813,-458.967508,-458.959406,-458.958461,-459.000351,9
75929,OC1C(=O)CNC11CC1,2.0897,71.85,-0.2337,-0.0323,0.2014,0.147879,31.783,-439.08269,-439.074529,-439.073585,-439.115298,9
75930,OC1C(=O)COC11CC1,0.9837,68.55,-0.254,-0.0391,0.2149,0.134731,31.121,-458.959887,-458.951779,-458.950835,-458.992489,9
75931,OC1C(=O)NCC11CC1,3.6158,72.04,-0.2495,0.0238,0.2733,0.148866,31.605,-439.114582,-439.106434,-439.10549,-439.147175,9
75932,OC1C(=O)NCC11CN1,2.1859,68.43,-0.2496,0.0175,0.2671,0.137669,30.695,-455.156329,-455.148329,-455.147385,-455.18885,9
75933,OC1C(=O)NCC11CO1,3.2931,64.81,-0.2604,0.0138,0.2742,0.124709,30.041,-475.03656,-475.028617,-475.027673,-475.069176,9
75934,OC1C(=O)OCC11CC1,3.2628,68.02,-0.2708,0.0014,0.2722,0.13639,30.344,-458.988978,-458.98106,-458.980116,-459.021396,9
75935,OC1C(=O)OCC11CN1,1.9261,64.46,-0.2619,-0.0051,0.2568,0.125125,29.479,-475.029626,-475.021833,-475.020889,-475.062003,9
75936,OC1C(=O)OCC11CO1,1.9818,60.81,-0.2765,-0.0097,0.2668,0.112129,28.844,-494.909178,-494.901433,-494.900489,-494.941671,9
75937,CC1=CCCC(=O)C1O,2.7381,77.63,-0.2367,-0.0244,0.2123,0.158704,33.289,-423.066027,-423.057293,-423.056349,-423.099433,9
75938,CC1=CCNC(=O)C1O,3.8725,74.74,-0.2404,0.0126,0.253,0.148489,32.375,-439.135723,-439.127171,-439.126226,-439.169061,9
75939,CC1=CCOC(=N)C1O,2.9077,75.37,-0.2487,0.0027,0.2514,0.147678,32.353,-439.106422,-439.097916,-439.096972,-439.139545,9
75940,CC1=CCOC(=O)C1N,3.3448,74.25,-0.2446,0.0016,0.2462,0.148072,32.619,-439.123362,-439.114497,-439.113553,-439.157585,9
75941,CC1=CCOC(=O)C1O,3.6339,70.48,-0.2538,-0.0064,0.2474,0.13551,31.423,-459.006782,-458.998407,-458.997463,-459.039851,9
75942,CC1C(=N)OCC=C1C,3.1447,82.71,-0.2442,0.0111,0.2553,0.170991,34.11,-403.177014,-403.167775,-403.166831,-403.211318,9
75943,CC1C(=O)CCC=C1C,2.6569,85.04,-0.234,-0.0101,0.2239,0.182417,34.799,-387.138663,-387.129498,-387.128554,-387.172675,9
75944,CC1C(=O)NCC=C1C,3.5202,82.17,-0.2353,0.0186,0.2539,0.171812,34.098,-403.207844,-403.198689,-403.197745,-403.242184,9
75945,CC1C(=O)OCC=C1C,4.3363,77.82,-0.2484,0.0073,0.2557,0.158891,33.146,-423.078806,-423.069747,-423.068803,-423.113029,9
75946,CC1=CCCC(=O)N1C,3.0899,82.92,-0.2068,0.0031,0.2099,0.171906,33.69,-403.207617,-403.198739,-403.197795,-403.240943,9
75947,CN1C(=O)CCN=C1N,2.5029,75.14,-0.2278,-0.0008,0.227,0.149888,32.107,-435.327072,-435.318583,-435.317639,-435.360043,9
75948,CC1=CCNC(=O)N1C,3.1386,79.42,-0.1992,0.019,0.2182,0.160674,33.229,-419.266595,-419.257525,-419.256581,-419.300803,9
75949,CC1=CCOC(=O)N1C,4.4861,75.3,-0.2158,0.0048,0.2206,0.147988,32.083,-439.138861,-439.130116,-439.129171,-439.172416,9
75950,NC1=NCCC(=O)C1O,3.0768,70.96,-0.2422,-0.0265,0.2157,0.136956,32.043,-455.169236,-455.16075,-455.159806,-455.202454,9
75951,CC1C(=N)OCCC1=O,3.4717,73.41,-0.2526,-0.0278,0.2248,0.147752,31.731,-439.127171,-439.118705,-439.117761,-439.160577,9
75952,CC1C(=N)OCOC1=N,2.5435,71.14,-0.2768,-0.0055,0.2713,0.137013,30.589,-455.164869,-455.15651,-455.155566,-455.198786,9
75953,CC1C(=N)OCOC1=O,3.4358,66.0,-0.2793,-0.0116,0.2676,0.124851,29.595,-475.072662,-475.064684,-475.06374,-475.105407,9
75954,CC1C(=O)CCCC1=O,3.5601,76.23,-0.2466,-0.0357,0.2109,0.159126,32.555,-423.09011,-423.081395,-423.08045,-423.123728,9
75955,CC1C(=O)CCNC1=O,3.6312,72.95,-0.2462,-0.0243,0.2219,0.148616,31.772,-439.155241,-439.146631,-439.145687,-439.188961,9
75956,CC1C(=O)CCOC1=O,3.7499,68.63,-0.2609,-0.0355,0.2254,0.135444,30.867,-459.02922,-459.02085,-459.019906,-459.06259,9
75957,CC1C(=O)CNCC1=O,3.4054,72.24,-0.2411,-0.0375,0.2035,0.147594,32.043,-439.120089,-439.111445,-439.110501,-439.153765,9
75958,CC1C(=O)OCOC1=O,3.2174,61.28,-0.2871,-0.0238,0.2633,0.112518,28.742,-494.973578,-494.965694,-494.96475,-495.006294,9
75959,CN1C(=N)CCCC1=O,0.9874,78.57,-0.2519,-0.0099,0.242,0.161749,31.71,-419.271581,-419.263226,-419.262282,-419.304788,9
75960,CN1C(=N)CCNC1=O,1.842,75.04,-0.2463,0.0052,0.2515,0.150864,31.198,-435.332278,-435.324015,-435.323071,-435.365192,9
75961,CN1C(=N)CCOC1=O,1.8904,71.18,-0.2593,-0.0064,0.2529,0.138043,30.025,-455.204908,-455.196835,-455.195891,-455.237809,9
75962,CN1C(=N)CNCC1=O,2.5765,75.04,-0.2322,-0.0127,0.2195,0.150501,31.196,-435.308969,-435.300594,-435.29965,-435.342245,9
75963,CN1C(=N)COCC1=N,2.5432,77.38,-0.2318,-0.0045,0.2273,0.149675,31.244,-435.2822,-435.273642,-435.272697,-435.3166,9
75964,CN1C(=N)COCC1=O,2.4888,72.01,-0.2534,-0.0179,0.2355,0.137493,30.362,-455.185472,-455.177207,-455.176263,-455.218635,9
75965,CN1C(=N)NCCC1=O,4.1599,75.74,-0.2347,0.0005,0.2352,0.150424,31.513,-435.326081,-435.317687,-435.316742,-435.35917,9
75966,CN1C(=N)OCCC1=O,2.7847,72.02,-0.2502,-0.0088,0.2414,0.137733,30.301,-455.203762,-455.195554,-455.19461,-455.236837,9
75967,CN1C(=N)OCOC1=N,2.8195,69.21,-0.2422,0.0119,0.2541,0.1263,29.438,-471.234848,-471.226813,-471.225869,-471.267873,9
75968,CN1C(=N)OCOC1=O,2.8579,63.94,-0.2639,-0.0021,0.2619,0.114274,28.372,-491.140616,-491.132772,-491.131828,-491.173389,9
75969,CN1C(=O)CCCC1=O,2.5657,73.73,-0.257,-0.0219,0.2352,0.149044,31.098,-439.176195,-439.167716,-439.166772,-439.209843,9
75970,CN1C(=O)CCNC1=O,3.3329,70.28,-0.2568,-0.0086,0.2482,0.138152,30.56,-455.236516,-455.228107,-455.227163,-455.270051,9
75971,CN1C(=O)CCOC1=O,2.6141,66.51,-0.2713,-0.0207,0.2506,0.125462,29.355,-475.108913,-475.100766,-475.099821,-475.142126,9
75972,CN1C(=O)CNCC1=O,2.7715,70.49,-0.2464,-0.0237,0.2227,0.137536,30.454,-455.209611,-455.201216,-455.200272,-455.243201,9
75973,CN1C(=O)COCC1=O,1.2049,66.79,-0.2636,-0.0321,0.2314,0.124756,29.689,-475.086741,-475.07841,-475.077466,-475.120394,9
75974,CN1C(=O)OCOC1=O,2.0317,58.75,-0.2938,-0.0154,0.2784,0.101983,27.41,-511.045377,-511.037555,-511.036611,-511.07859,9
75975,NC1C(=N)OCOC1=N,2.4655,67.79,-0.2662,-0.0106,0.2556,0.126967,29.721,-471.212696,-471.204785,-471.203841,-471.245293,9
75976,NC1C(=N)OCOC1=O,2.8432,63.29,-0.2571,-0.0278,0.2293,0.113864,29.267,-491.102416,-491.094289,-491.093345,-491.135821,9
75977,C1OC(=O)C(C(=O)O1)N,2.8643,57.84,-0.2828,-0.0377,0.2451,0.102274,28.052,-511.010028,-511.002314,-511.00137,-511.04256,9
75978,OC1C(=N)OCCC1=O,4.7408,66.59,-0.2476,-0.0308,0.2168,0.12433,30.161,-475.049681,-475.041712,-475.040768,-475.082457,9
75979,OC1C(=N)OCOC1=N,4.3598,64.17,-0.2764,-0.0076,0.2689,0.11351,29.044,-491.091306,-491.083638,-491.082694,-491.123606,9
75980,OC1C(=N)OCOC1=O,4.6926,59.34,-0.2761,-0.0205,0.2556,0.101339,28.095,-510.992981,-510.98548,-510.984536,-511.02512,9
75981,C1CC(=O)C(C(=O)C1)O,4.6773,69.56,-0.2477,-0.0473,0.2004,0.135927,30.802,-459.012772,-459.004651,-459.003707,-459.045607,9
75982,OC1C(=O)CCNC1=O,5.1874,66.11,-0.2497,-0.0283,0.2214,0.125463,29.931,-475.076562,-475.068576,-475.067632,-475.109361,9
75983,OC1C(=O)CCOC1=O,3.0113,61.65,-0.2604,-0.0589,0.2014,0.112197,29.578,-494.940792,-494.932658,-494.931714,-494.974057,9
75984,C1C(=O)C(C(=O)CN1)O,4.98,66.52,-0.2423,-0.0454,0.1969,0.124194,30.331,-475.042799,-475.034721,-475.033777,-475.075561,9
75985,CC1C(C#C)C(C)C1=O,2.4083,81.56,-0.2392,-0.0202,0.219,0.156033,35.913,-385.874144,-385.864267,-385.863323,-385.909018,9
75986,CC1C(C#C)C(O)C1=O,2.7586,74.26,-0.238,-0.0297,0.2082,0.132868,34.414,-421.796586,-421.787159,-421.786215,-421.830795,9
75987,CC1C(C#C)N(C)C1=O,3.2506,79.9,-0.2459,0.0234,0.2693,0.145476,34.627,-401.941436,-401.931683,-401.930738,-401.976285,9
75988,CC1C(C#N)C(C)C1=O,3.7079,76.37,-0.2553,-0.037,0.2183,0.145772,33.807,-401.981453,-401.971954,-401.97101,-402.016216,9
75989,CC1C(C#N)C(O)C1=O,3.7923,69.19,-0.2589,-0.0483,0.2106,0.122406,32.461,-437.902572,-437.893414,-437.89247,-437.936791,9
75990,CC1C(C#N)N(C)C1=O,2.6634,74.78,-0.2652,0.0028,0.2679,0.135072,32.646,-418.046775,-418.037366,-418.036422,-418.081455,9
75991,CN1C(C#C)C(O)C1=N,3.7056,77.04,-0.2326,0.0165,0.2492,0.133783,34.397,-417.955322,-417.945656,-417.944712,-417.990169,9
75992,CN1C(C#C)C(O)C1=O,3.8899,72.7,-0.2445,0.0103,0.2548,0.122005,33.289,-437.862175,-437.852752,-437.851808,-437.896723,9
75993,CN1C(C#N)C(N)C1=N,3.1314,75.63,-0.2429,0.0063,0.2492,0.136078,33.323,-414.182391,-414.172864,-414.17192,-414.217258,9
75994,CN1C(C#N)C(N)C1=O,2.6664,71.28,-0.244,0.0019,0.246,0.124231,32.303,-434.088851,-434.079523,-434.078579,-434.123435,9
75995,CN1C(C#N)C(O)C1=N,3.7624,71.97,-0.2516,-0.0012,0.2504,0.12329,32.49,-434.060681,-434.051295,-434.05035,-434.095467,9
75996,CN1C(C#N)C(O)C1=O,3.2099,67.72,-0.2664,-0.009,0.2574,0.111609,31.322,-453.966435,-453.957358,-453.956414,-454.000796,9
75997,OC1C(C#C)C(O)C1=O,2.061,66.95,-0.2402,-0.0399,0.2004,0.109279,33.185,-457.717987,-457.708753,-457.707809,-457.752164,9
75998,OC1C(C#N)C(O)C1=O,3.2156,62.08,-0.2667,-0.0589,0.2078,0.098809,31.218,-473.823005,-473.814041,-473.813097,-473.857159,9
75999,CC1(C#C)C(N)C1C#N,3.5175,81.71,-0.238,0.0031,0.241,0.13379,35.797,-380.834,-380.824187,-380.823243,-380.868329,9
76000,CC1(C#C)C(O)C1C#C,1.2036,83.69,-0.2366,0.0154,0.252,0.131458,36.846,-384.607298,-384.597365,-384.596421,-384.641592,9
76001,CC1(C#C)C(O)C1C#N,3.3677,77.72,-0.2628,0.0005,0.2633,0.121148,34.803,-400.713068,-400.703459,-400.702514,-400.74724,9
76002,CC1(C#N)C(N)C1C#C,4.1846,81.55,-0.2434,0.0047,0.2481,0.134062,35.605,-380.834884,-380.825159,-380.824215,-380.869143,9
76003,CC1(C#N)C(N)C1C#N,2.6133,75.88,-0.2612,-0.0151,0.2461,0.123451,33.728,-396.939579,-396.930097,-396.929153,-396.973832,9
76004,CC1(C#N)C(O)C1C#C,4.2982,77.57,-0.2669,-0.0025,0.2645,0.121324,34.586,-400.714083,-400.70454,-400.703596,-400.748224,9
76005,CC1(C#N)C(O)C1C#N,2.4576,71.9,-0.2973,-0.0181,0.2791,0.110884,32.676,-416.817796,-416.808549,-416.807604,-416.851797,9
76006,CC1C(C#C)C1(C)C#C,0.6941,90.81,-0.2351,0.0255,0.2605,0.155011,38.281,-348.683665,-348.673369,-348.672424,-348.718311,9
76007,CC1C(C#C)C1(C)C#N,4.0515,84.65,-0.2617,0.0076,0.2693,0.144882,36.039,-364.791344,-364.781416,-364.780472,-364.825867,9
76008,CC1C(C#C)C1(N)C#N,4.3948,81.35,-0.2437,0.0052,0.2489,0.133709,35.74,-380.832234,-380.822314,-380.82137,-380.866998,9
76009,CC1C(C#C)C1(O)C#C,0.8608,83.93,-0.2385,0.0182,0.2568,0.131241,36.999,-384.606946,-384.596895,-384.59595,-384.641506,9
76010,CC1C(C#C)C1(O)C#N,4.0197,77.83,-0.2685,-0.0024,0.2661,0.121043,34.774,-400.712724,-400.703085,-400.702141,-400.747017,9
76011,CC1C(C#N)C1(C)C#C,3.6806,84.77,-0.2599,0.0066,0.2665,0.144898,36.05,-364.791112,-364.781241,-364.780297,-364.825493,9
76012,CC1C(C#N)C1(C)C#N,2.8364,78.82,-0.2999,-0.0125,0.2874,0.134666,33.916,-380.896698,-380.88717,-380.886226,-380.930962,9
76013,CC1C(C#N)C1(N)C#C,3.038,81.57,-0.2407,0.0036,0.2443,0.133788,35.701,-380.833315,-380.823533,-380.822589,-380.867639,9
76014,CC1C(C#N)C1(N)C#N,2.7341,75.58,-0.2672,-0.0144,0.2528,0.1234,33.706,-396.937881,-396.928402,-396.927458,-396.972129,9
76015,CC1C(C#N)C1(O)C#C,3.8275,78.15,-0.2621,0.0009,0.263,0.121271,34.663,-400.713872,-400.704371,-400.703427,-400.747904,9
76016,CC1C(C#N)C1(O)C#N,1.98,72.27,-0.2986,-0.0197,0.2789,0.110916,32.592,-416.817182,-416.808036,-416.807092,-416.851038,9
76017,CN1C(C#C)C1(C)C#C,1.3539,87.57,-0.2278,0.0143,0.2421,0.142884,37.423,-364.712162,-364.702017,-364.701073,-364.746662,9
76018,CN1C(C#C)C1(C)C#N,4.7937,81.43,-0.2501,-0.0042,0.2459,0.132671,35.278,-380.818698,-380.808917,-380.807972,-380.853017,9
76019,CN1C(C#N)C1(C)C#C,2.7927,81.63,-0.2523,-0.0056,0.2467,0.13264,35.295,-380.817912,-380.808157,-380.807213,-380.852173,9
76020,CN1C(C#N)C1(C)C#N,2.4623,75.66,-0.276,-0.0252,0.2508,0.122327,33.249,-396.922255,-396.912833,-396.911888,-396.956376,9
76021,NC1(C#C)C(O)C1C#N,4.6761,74.55,-0.2572,-0.0022,0.255,0.110983,33.505,-416.76022,-416.751191,-416.750247,-416.793748,9
76022,NC1(C#N)C(O)C1C#C,2.9432,74.52,-0.2543,-0.002,0.2523,0.110887,33.618,-416.7593,-416.750206,-416.749262,-416.792909,9
76023,NC1(C#N)C(O)C1C#N,1.6606,68.82,-0.281,-0.0217,0.2593,0.100613,31.5,-432.863811,-432.855117,-432.854173,-432.89718,9
76024,NC1C(C#C)C1(N)C#N,5.4423,77.93,-0.2412,0.0038,0.245,0.123226,34.992,-396.879101,-396.869629,-396.868685,-396.913038,9
76025,NC1C(C#C)C1(O)C#N,3.5213,75.07,-0.2468,-0.0032,0.2436,0.110258,34.289,-416.755904,-416.746434,-416.74549,-416.789996,9
76026,NC1C(C#N)C1(N)C#C,4.9363,78.94,-0.2353,0.0051,0.2404,0.123417,34.959,-396.879298,-396.869866,-396.868922,-396.913124,9
76027,NC1C(C#N)C1(N)C#N,3.8963,72.36,-0.2585,-0.0154,0.2431,0.112955,32.87,-412.984272,-412.975229,-412.974285,-413.017901,9
76028,NC1C(C#N)C1(O)C#C,4.0226,75.36,-0.2412,-0.0014,0.2398,0.110371,34.235,-416.756588,-416.747203,-416.746259,-416.790514,9
76029,NC1C(C#N)C1(O)C#N,1.6943,69.57,-0.2647,-0.0216,0.2431,0.100036,32.139,-432.859867,-432.850866,-432.849921,-432.893585,9
76030,OC1C(C#C)C1(O)C#C,1.9038,76.7,-0.2351,0.0116,0.2467,0.108212,34.902,-420.528613,-420.519358,-420.518414,-420.56215,9
76031,OC1C(C#C)C1(O)C#N,4.8485,70.69,-0.2646,-0.007,0.2576,0.097938,32.749,-436.633214,-436.62432,-436.623376,-436.666596,9
76032,OC1C(C#N)C1(O)C#C,5.1945,71.11,-0.2608,-0.0094,0.2514,0.097795,33.085,-436.632591,-436.623547,-436.622603,-436.666182,9
76033,OC1C(C#N)C1(O)C#N,3.5978,64.99,-0.2908,-0.027,0.2638,0.087176,31.057,-452.736241,-452.727501,-452.726557,-452.769741,9
76034,CC1(C=O)C(O)C1C#C,3.1296,77.68,-0.2515,-0.0306,0.2209,0.13177,35.358,-421.788371,-421.77854,-421.777596,-421.823191,9
76035,CC1(C=O)C(O)C1C#N,3.5041,71.85,-0.2714,-0.0471,0.2243,0.12125,33.511,-437.892831,-437.883235,-437.882291,-437.927522,9
76036,CC1C(C#C)C1(C)C=O,2.5315,84.76,-0.2474,-0.0328,0.2146,0.155447,36.765,-385.86671,-385.856563,-385.855619,-385.901519,9
76037,CC1C(C#C)C1(O)C=O,2.5202,77.72,-0.25,-0.0377,0.2123,0.131583,35.478,-421.792676,-421.782882,-421.781937,-421.827112,9
76038,CC1C(C#N)C1(C)C=O,3.1966,78.51,-0.2705,-0.0493,0.2211,0.145093,34.688,-401.973632,-401.963787,-401.962843,-402.008468,9
76039,CC1C(C#N)C1(O)C=O,1.8504,71.8,-0.2689,-0.0548,0.2142,0.121209,33.524,-437.897765,-437.888265,-437.88732,-437.932115,9
76040,CN1C(C#C)C1(C)C=O,2.876,81.35,-0.2359,-0.0326,0.2032,0.143332,36.027,-401.895864,-401.885843,-401.884899,-401.930629,9
76041,CN1C(C#N)C1(C)C=O,2.2622,75.41,-0.2588,-0.0497,0.2091,0.132936,34.015,-418.000582,-417.990887,-417.989943,-418.035231,9
76042,OC1C(C#C)C1(O)C=O,1.1624,71.95,-0.249,-0.0487,0.2004,0.10862,33.533,-457.712753,-457.703642,-457.702698,-457.74653,9
76043,OC1C(C#N)C1(O)C=O,4.0898,66.0,-0.2786,-0.0668,0.2118,0.098262,31.445,-473.818034,-473.809289,-473.808345,-473.851639,9
76044,CC1C(C#C)C11CCC1,0.8662,90.02,-0.2343,0.0485,0.2828,0.180979,35.957,-349.904196,-349.894718,-349.893774,-349.938411,9
76045,CC1C(C#C)C11CCO1,1.498,82.74,-0.2221,0.0466,0.2687,0.15696,34.45,-385.826198,-385.81692,-385.815976,-385.860297,9
76046,CC1C(C#C)C11COC1,1.7703,82.34,-0.242,0.0395,0.2815,0.157229,34.107,-385.82041,-385.811194,-385.81025,-385.85445,9
76047,CC1C(C#N)C11CCC1,4.2504,84.33,-0.2731,0.0297,0.3028,0.170817,33.762,-366.013068,-366.003975,-366.003031,-366.047137,9
76048,CC1C(C#N)C11CCO1,3.4618,77.31,-0.2461,0.028,0.2741,0.146872,32.226,-401.934546,-401.92569,-401.924745,-401.968398,9
76049,CC1C(C#N)C11COC1,3.9667,76.85,-0.2589,0.0204,0.2793,0.146996,31.969,-401.927861,-401.919001,-401.918056,-401.961806,9
76050,CN1C(C#C)C11CCC1,1.0804,86.85,-0.2223,0.0329,0.2552,0.16911,35.091,-365.938243,-365.928962,-365.928017,-365.97214,9
76051,CN1C(C#C)C11COC1,1.5524,79.17,-0.2346,0.0238,0.2584,0.145378,33.23,-401.853309,-401.844302,-401.843358,-401.887039,9
76052,CN1C(C#N)C11CCC1,3.3018,81.22,-0.2469,0.0125,0.2594,0.158906,32.965,-382.045198,-382.03629,-382.035346,-382.078918,9
76053,CN1C(C#N)C11COC1,2.5894,73.74,-0.2584,0.0023,0.2607,0.13502,31.192,-417.958808,-417.95012,-417.949176,-417.992463,9
76054,NC1C(C#N)C11CCN1,4.5817,77.42,-0.22,0.0251,0.2452,0.148482,32.793,-398.093675,-398.084727,-398.083783,-398.127625,9
76055,NC1C(C#N)C11CCO1,3.6272,73.63,-0.2305,0.0208,0.2513,0.135899,31.856,-417.9748,-417.965983,-417.965039,-418.008692,9
76056,NC1C(C#N)C11COC1,3.2397,73.36,-0.2485,0.0146,0.2631,0.13605,31.581,-417.968723,-417.959932,-417.958988,-418.00262,9
76057,OC1C(C#C)C11CCC1,1.1199,83.0,-0.2427,0.0374,0.28,0.157257,34.667,-385.827323,-385.818115,-385.81717,-385.861339,9
76058,OC1C(C#C)C11CCO1,1.4157,75.66,-0.2243,0.0344,0.2586,0.133254,33.177,-421.74749,-421.738435,-421.737491,-421.781514,9
76059,OC1C(C#C)C11COC1,2.2384,75.26,-0.2453,0.0277,0.273,0.133454,32.845,-421.742264,-421.733235,-421.732291,-421.776299,9
76060,OC1C(C#N)C11CCC1,3.9989,77.64,-0.2662,0.025,0.2912,0.147182,32.51,-401.934592,-401.925781,-401.924837,-401.968431,9
76061,OC1C(C#N)C11CCN1,4.2669,74.33,-0.2322,0.0251,0.2573,0.135831,31.873,-417.973707,-417.965032,-417.964088,-418.007327,9
76062,OC1C(C#N)C11CCO1,2.7975,70.48,-0.2499,0.0219,0.2718,0.123262,30.916,-437.854666,-437.84613,-437.845186,-437.888256,9
76063,OC1C(C#N)C11COC1,4.1009,70.08,-0.2599,0.0156,0.2755,0.12342,30.644,-437.848488,-437.839959,-437.839015,-437.882127,9
76064,CC(=O)C1C(O)C1C#C,3.3864,76.47,-0.2393,-0.0308,0.2085,0.13265,34.334,-421.798109,-421.788802,-421.787858,-421.832331,9
76065,CC(=O)C1C(O)C1C#N,6.0418,71.01,-0.2652,-0.0479,0.2173,0.122372,32.176,-437.903953,-437.895022,-437.894078,-437.938027,9
76066,CC1C(C#C)C1C(C)=O,2.7346,83.63,-0.2368,-0.0167,0.2201,0.155866,36.39,-385.869994,-385.85999,-385.859046,-385.90507,9
76067,CC1C(C#C)C1C(N)=O,3.2936,79.35,-0.2392,0.0133,0.2525,0.14605,35.61,-401.940747,-401.93122,-401.930275,-401.975076,9
76068,CC1C(C#C)N1C(C)=O,2.9444,79.66,-0.2452,0.0041,0.2493,0.144132,35.474,-401.922718,-401.912845,-401.9119,-401.957544,9
76069,CC1C(C#C)N1C(N)=O,3.0638,75.53,-0.2438,0.0173,0.2611,0.133614,35.284,-417.987765,-417.978052,-417.977108,-418.022329,9
76070,CC1C(C#N)C1C(C)=O,6.036,78.07,-0.256,-0.0328,0.2233,0.14562,34.27,-401.976976,-401.967354,-401.96641,-402.011827,9
76071,CC1C(C#N)C1C(N)=O,2.1489,73.63,-0.2552,-0.0025,0.2526,0.135709,33.575,-418.047859,-418.038644,-418.0377,-418.082163,9
76072,CC1C(C#N)N1C(C)=O,2.9677,74.28,-0.2625,-0.0142,0.2483,0.133707,33.456,-418.027139,-418.017609,-418.016664,-418.061792,9
76073,CC1C(C#N)N1C(N)=O,2.9305,70.33,-0.2636,-0.0038,0.2598,0.123141,33.3,-434.09267,-434.08325,-434.082305,-434.127164,9
76074,CN1C(C#C)C1C(C)=O,1.7043,80.83,-0.2286,-0.0282,0.2005,0.1438,35.582,-401.897982,-401.888078,-401.887134,-401.932973,9
76075,CN1C(C#C)C1C(N)=O,2.8828,77.0,-0.2255,0.0046,0.2301,0.133545,35.272,-417.968597,-417.958843,-417.957899,-418.003323,9
76076,CN1C(C#N)C1C(C)=O,4.8174,75.31,-0.2486,-0.0459,0.2028,0.13347,33.538,-418.002923,-417.993385,-417.992441,-418.03771,9
76077,CN1C(C#N)C1C(N)=O,2.0245,69.83,-0.2578,-0.0102,0.2476,0.123396,32.851,-434.072511,-434.06331,-434.062366,-434.107363,9
76078,NC(=O)C1C(O)C1C#C,3.7125,71.58,-0.2403,0.0125,0.2528,0.122539,34.071,-437.864828,-437.855614,-437.85467,-437.899113,9
76079,NC(=O)C1C(O)C1C#N,4.4852,66.64,-0.2535,-0.003,0.2504,0.112143,32.178,-453.970585,-453.961697,-453.960753,-454.004664,9
76080,[NH3+]C1C(C#C)C1C([O-])=O,6.3144,71.7,-0.249,0.0092,0.2582,0.12384,32.322,-437.869552,-437.860929,-437.859984,-437.90295,9
76081,NC1C(C#N)C1C(N)=O,7.1449,71.44,-0.2371,-0.0017,0.2354,0.124791,33.208,-434.092647,-434.08358,-434.082636,-434.126527,9
76082,[NH3+]C1C(C#N)C1C([O-])=O,7.3182,66.58,-0.2666,-0.0102,0.2564,0.113482,30.291,-453.97417,-453.965898,-453.964954,-454.007392,9
76083,CC1C(C#C)C1C1CC1,0.7823,89.75,-0.235,0.0502,0.2852,0.180811,36.477,-349.898166,-349.888464,-349.88752,-349.933075,9
76084,CC1C(C#C)C1C1CO1,1.8868,81.47,-0.2392,0.0491,0.2883,0.157345,34.41,-385.8175,-385.808314,-385.807369,-385.851272,9
76085,CC1C(C#C)C1N1CC1,0.3534,86.22,-0.2108,0.0439,0.2546,0.169223,35.478,-365.925347,-365.915884,-365.91494,-365.959702,9
76086,CC1C(C#C)N1C1CC1,1.0456,86.81,-0.2237,0.0357,0.2594,0.16868,35.675,-365.932865,-365.923378,-365.922433,-365.967379,9
76087,CC1C(C#N)C1C1CC1,4.1116,84.32,-0.2655,0.0322,0.2977,0.170705,34.262,-366.007152,-365.99786,-365.996916,-366.041825,9
76088,CC1C(C#N)C1C1CN1,4.4813,79.66,-0.2452,0.02,0.2653,0.159899,33.078,-382.044373,-382.035386,-382.034442,-382.078252,9
76089,CC1C(C#N)C1C1CO1,5.0218,76.15,-0.2738,0.031,0.3048,0.147097,32.276,-401.926242,-401.917397,-401.916453,-401.959967,9
76090,CC1C(C#N)C1N1CC1,4.9459,81.66,-0.2496,0.0363,0.2859,0.15877,33.223,-382.040974,-382.031878,-382.030933,-382.075291,9
76091,CC1C(C#N)N1C1CC1,3.1525,81.4,-0.2479,0.0156,0.2635,0.158453,33.542,-382.039904,-382.03079,-382.029845,-382.074252,9
76092,CN1C(C#C)C1C1CC1,1.2162,86.56,-0.2191,0.0355,0.2546,0.169103,35.483,-365.929413,-365.919936,-365.918991,-365.9639,9
76093,CN1C(C#C)C1C1CN1,0.7304,83.17,-0.2232,0.0305,0.2537,0.157932,34.468,-381.96816,-381.958837,-381.957893,-382.002553,9
76094,CN1C(C#C)C1C1CO1,1.7283,79.26,-0.2295,0.0279,0.2574,0.145051,33.756,-401.849653,-401.840409,-401.839465,-401.884081,9
76095,CN1C(C#N)C1C1CC1,3.1774,81.17,-0.2431,0.015,0.2581,0.158781,33.405,-382.036606,-382.027464,-382.02652,-382.071007,9
76096,CN1C(C#N)C1C1CN1,3.9541,77.84,-0.2442,0.0095,0.2537,0.147604,32.403,-398.074132,-398.065167,-398.064223,-398.108348,9
76097,CN1C(C#N)C1C1CO1,3.5069,73.88,-0.2536,0.0068,0.2604,0.134754,31.676,-417.955418,-417.946535,-417.945591,-417.989658,9
76098,NC1C(C#N)C1N1CC1,5.5363,78.06,-0.2356,0.0337,0.2692,0.147891,32.762,-398.082446,-398.073474,-398.07253,-398.116634,9
76099,OC1C(C#C)C1C1CC1,1.042,82.61,-0.2382,0.0382,0.2764,0.157143,35.118,-385.821558,-385.812152,-385.811208,-385.85623,9
76100,OC1C(C#C)C1C1CO1,2.2231,73.91,-0.2532,0.0265,0.2797,0.13349,33.143,-421.741393,-421.732405,-421.731461,-421.775577,9
76101,OC1C(C#C)C1N1CC1,2.9259,79.5,-0.2249,0.0502,0.275,0.145691,33.722,-401.855195,-401.846244,-401.8453,-401.88918,9
76102,OC1C(C#N)C1C1CC1,3.7815,77.52,-0.2632,0.0264,0.2896,0.147098,32.912,-401.929206,-401.920259,-401.919315,-401.963524,9
76103,OC1C(C#N)C1C1CN1,5.1889,74.21,-0.2465,0.0211,0.2676,0.135934,31.914,-417.967194,-417.958414,-417.95747,-418.001339,9
76104,OC1C(C#N)C1C1CO1,4.6853,70.35,-0.2729,0.0194,0.2923,0.123132,31.148,-437.849635,-437.840958,-437.840014,-437.883763,9
76105,OC1C(C#N)C1N1CC1,5.4055,74.29,-0.2515,0.0316,0.2831,0.135521,31.491,-417.96379,-417.955244,-417.954299,-417.997574,9
76106,CC12CC1C(C#C)C2O,1.4464,81.44,-0.2518,0.0375,0.2893,0.157164,35.191,-385.831304,-385.822067,-385.821123,-385.864859,9
76107,CC12CC1C(C#N)C2O,4.21,76.47,-0.2708,0.0233,0.2941,0.146972,33.049,-401.938369,-401.929536,-401.928592,-401.971706,9
76108,CC12CN1C(C#C)C2O,0.8658,78.02,-0.2405,0.0215,0.262,0.145522,34.313,-401.869019,-401.859945,-401.859001,-401.902398,9
76109,CC12CN1C(C#N)C2N,3.216,76.36,-0.2432,0.0089,0.2521,0.147977,33.137,-398.095943,-398.087116,-398.086172,-398.129158,9
76110,CC12CN1C(C#N)C2O,4.0373,73.08,-0.2535,0.006,0.2595,0.135072,32.309,-417.974082,-417.965354,-417.96441,-418.007304,9
76111,CC12NC1C(C#C)C2O,2.9776,78.45,-0.2349,0.0472,0.2821,0.146203,33.999,-401.871991,-401.863131,-401.862187,-401.905184,9
76112,CC12NC1C(C#N)C2N,4.9234,76.87,-0.2401,0.029,0.2691,0.14849,32.991,-398.100384,-398.09166,-398.090715,-398.133527,9
76113,CC12NC1C(C#N)C2O,6.0559,73.06,-0.2551,0.0269,0.282,0.136036,31.808,-417.980412,-417.971953,-417.971008,-418.013396,9
76114,CC12OC1C(C#C)C2O,2.0836,74.61,-0.2454,0.0398,0.2852,0.133169,33.46,-421.756459,-421.74759,-421.746646,-421.78977,9
76115,CC12OC1C(C#N)C2N,4.5906,73.1,-0.2481,0.0218,0.2699,0.135471,32.398,-417.984866,-417.976162,-417.975218,-418.01809,9
76116,CC12OC1C(C#N)C2O,5.3192,69.32,-0.2705,0.0188,0.2893,0.123004,31.257,-437.863655,-437.8552,-437.854255,-437.896738,9
76117,CC1C(C#C)C2CC12C,0.9495,88.58,-0.2482,0.05,0.2983,0.180631,36.531,-349.903157,-349.893677,-349.892733,-349.936829,9
76118,CC1C(C#C)C2CC12O,1.1687,80.86,-0.2503,0.0492,0.2995,0.156949,35.425,-385.8258,-385.816595,-385.815651,-385.859204,9
76119,CC1C(C#C)C2NC12C,2.2626,85.62,-0.2253,0.0516,0.2769,0.169226,35.727,-365.942663,-365.933347,-365.932403,-365.97619,9
76120,CC1C(C#C)C2OC12C,2.0937,81.71,-0.2447,0.0455,0.2901,0.15631,35.077,-385.829166,-385.819895,-385.818951,-385.862749,9
76121,CC1C(C#C)N2CC12C,1.7991,85.01,-0.2302,0.033,0.2631,0.168952,35.677,-365.942202,-365.932856,-365.931912,-365.975747,9
76122,CC1C(C#N)C2CC12C,4.3817,83.1,-0.2687,0.0306,0.2992,0.170464,34.384,-366.01234,-366.003237,-366.002292,-366.04584,9
76123,CC1C(C#N)C2CC12O,3.6503,75.56,-0.268,0.0299,0.2979,0.146733,33.291,-401.934709,-401.925864,-401.92492,-401.967968,9
76124,CC1C(C#N)C2NC12C,5.6675,80.13,-0.2423,0.0318,0.2741,0.159028,33.598,-382.051822,-382.042877,-382.041933,-382.08518,9
76125,CC1C(C#N)C2OC12C,5.3153,76.3,-0.2683,0.0247,0.293,0.146108,32.94,-401.937277,-401.928381,-401.927437,-401.970685,9
76126,CC1C(C#N)N2CC12C,4.2375,79.53,-0.2511,0.0121,0.2632,0.158651,33.615,-382.049226,-382.040233,-382.039289,-382.082612,9
76127,CN1C(C#N)C2CC12C,3.761,80.12,-0.2278,0.0153,0.2431,0.158332,33.711,-382.042303,-382.033289,-382.032345,-382.075678,9
76128,OC1C(C#C)C2CC12O,1.4415,73.69,-0.2436,0.0352,0.2789,0.133616,33.975,-421.753682,-421.744808,-421.743863,-421.786817,9
76129,OC1C(C#N)C2CC12O,3.2843,68.9,-0.2752,0.0231,0.2983,0.123321,31.872,-437.860555,-437.852062,-437.851118,-437.893534,9
76130,CC(=O)C1C(O)C1(C)C,3.356,81.2,-0.2371,-0.0237,0.2135,0.179301,38.012,-424.246573,-424.23635,-424.235406,-424.281306,9
76131,CC(=O)C1C(O)C1(C)O,2.1278,73.65,-0.2329,-0.0279,0.205,0.15529,37.063,-460.170578,-460.160532,-460.159588,-460.205199,9
76132,CC1(C)C([NH3+])C1C([O-])=O,6.4186,76.11,-0.2443,0.0266,0.2709,0.170633,35.899,-440.316364,-440.306887,-440.305943,-440.350148,9
76133,CC1(C)C(O)C1C(N)=O,4.5399,77.25,-0.2311,0.0147,0.2458,0.169083,37.598,-440.318127,-440.308038,-440.307093,-440.352639,9
76134,CC1([NH3+])C(N)C1C([O-])=O,13.9049,75.49,-0.1742,-0.0295,0.1447,0.159181,35.683,-456.286637,-456.27707,-456.276126,-456.320739,9
76135,CC1([NH3+])C(O)C1C([O-])=O,13.997,70.66,-0.1896,-0.0334,0.1562,0.145981,33.758,-476.177957,-476.168787,-476.167843,-476.211846,9
76136,CC1(O)C([NH3+])C1C([O-])=O,5.2064,69.03,-0.2475,0.0222,0.2697,0.146811,34.803,-476.24169,-476.23249,-476.231546,-476.275233,9
76137,CC1(O)C(O)C1C(N)=O,4.9291,70.3,-0.2362,0.0113,0.2475,0.145395,36.438,-476.242578,-476.232874,-476.23193,-476.276612,9
76138,CC1C(C(C)=O)C1(C)C,2.4951,88.31,-0.2358,-0.0093,0.2265,0.202608,39.999,-388.317475,-388.306667,-388.305723,-388.35278,9
76139,CC1C(C(C)=O)C1(C)O,1.8801,80.86,-0.2378,-0.0129,0.225,0.178729,38.971,-424.242569,-424.231974,-424.23103,-424.27773,9
76140,CC1C(C(N)=O)C1(C)C,3.1672,84.52,-0.241,0.0285,0.2695,0.192216,39.733,-404.388143,-404.377411,-404.376466,-404.423313,9
76141,CC1C(C(N)=O)C1(C)O,2.8202,77.47,-0.2422,0.025,0.2672,0.16879,38.395,-440.314201,-440.303961,-440.303017,-440.348757,9
76142,CC1C(C([O-])=O)C1(C)[NH3+],14.6247,79.44,-0.168,-0.0288,0.1392,0.169611,36.666,-440.237448,-440.227524,-440.22658,-440.272023,9
76143,CC1N(C(C)=O)C1(C)C,3.4236,84.35,-0.2355,0.0198,0.2552,0.190615,39.312,-404.371741,-404.360863,-404.359919,-404.40738,9
76144,CC1N(C(N)=O)C1(C)C,3.1835,80.25,-0.2367,0.0458,0.2825,0.180509,38.645,-420.437605,-420.427178,-420.426234,-420.472464,9
76145,CN1C(C(C)=O)C1(C)C,1.7284,85.63,-0.2211,-0.0204,0.2007,0.190471,39.323,-404.349396,-404.338673,-404.337729,-404.384609,9
76146,CN1C(C(N)=O)C1(C)C,2.5894,81.63,-0.2177,0.0162,0.2339,0.180015,39.108,-420.420565,-420.409852,-420.408908,-420.455798,9
76147,CC1(C)C(N)C1(N)C#N,4.7404,81.04,-0.2253,0.0301,0.2553,0.169696,38.733,-399.322398,-399.311862,-399.310918,-399.357149,9
76148,CC1(C)C(N)C1(O)C#N,6.0143,77.21,-0.2459,0.0251,0.2709,0.157434,37.275,-419.20467,-419.194658,-419.193713,-419.23881,9
76149,CC1(C)C(O)C1(C)C#C,0.6824,86.26,-0.2265,0.0535,0.28,0.178169,40.587,-387.050008,-387.039196,-387.038252,-387.084709,9
76150,CC1(C)C(O)C1(C)C#N,3.4577,80.67,-0.2579,0.036,0.2938,0.168091,38.339,-403.159376,-403.148959,-403.148014,-403.193893,9
76151,CC1(C)C(O)C1(N)C#N,4.3145,77.07,-0.2423,0.0267,0.269,0.157144,37.866,-419.201251,-419.191012,-419.190068,-419.235604,9
76152,CC1(C)C(O)C1(O)C#C,1.5972,79.42,-0.2305,0.02,0.2505,0.154732,38.924,-422.973864,-422.96349,-422.962546,-423.008238,9
76153,CC1(C)C(O)C1(O)C#N,2.4565,73.88,-0.2551,0.0,0.2551,0.144413,36.854,-439.079416,-439.06937,-439.068426,-439.113688,9
76154,CC1(N)C(N)C1(C)C#N,4.7042,80.81,-0.2344,0.0357,0.2702,0.169677,38.915,-399.323855,-399.313363,-399.312418,-399.358339,9
76155,CC1(N)C(N)C1(N)C#N,5.2029,77.64,-0.2296,0.023,0.2525,0.158464,38.532,-415.36486,-415.354367,-415.353423,-415.399546,9
76156,CC1(N)C(N)C1(O)C#N,6.5864,73.99,-0.2396,0.0306,0.2702,0.146474,36.885,-435.248817,-435.238991,-435.238047,-435.282675,9
76157,CC1(N)C(O)C1(C)C#N,3.6213,77.28,-0.2375,0.0305,0.2681,0.15695,38.074,-419.202409,-419.192065,-419.191121,-419.236825,9
76158,CC1(N)C(O)C1(N)C#N,4.1745,74.09,-0.2323,0.014,0.2462,0.145533,37.832,-435.24147,-435.231027,-435.230083,-435.276294,9
76159,CC1(N)C(O)C1(O)C#N,3.3124,70.66,-0.2464,0.0059,0.2522,0.133495,36.446,-455.12405,-455.114205,-455.113261,-455.157999,9
76160,CC1(O)C(N)C1(C)C#N,4.2681,77.2,-0.2502,0.0342,0.2844,0.1569,38.111,-419.206462,-419.196088,-419.195144,-419.240935,9
76161,CC1(O)C(N)C1(N)C#N,4.3711,73.98,-0.2254,0.0272,0.2526,0.1459,37.604,-435.247783,-435.237513,-435.236568,-435.282275,9
76162,CC1(O)C(N)C1(O)C#N,5.3799,70.27,-0.2436,0.0211,0.2647,0.133631,36.17,-455.129461,-455.119715,-455.118771,-455.163334,9
76163,CC1(O)C(O)C1(C)C#C,2.8316,79.01,-0.2347,0.0527,0.2874,0.154122,39.613,-422.971039,-422.960386,-422.959442,-423.005602,9
76164,CC1(O)C(O)C1(C)C#N,4.7209,73.79,-0.2588,0.0361,0.2949,0.144153,37.274,-439.081895,-439.07172,-439.070776,-439.116164,9
76165,CC1(O)C(O)C1(N)C#N,3.0487,70.66,-0.2563,0.0225,0.2788,0.132965,37.027,-455.126985,-455.116785,-455.115841,-455.161411,9
76166,CC1(O)C(O)C1(O)C#C,0.6145,72.49,-0.2287,0.0198,0.2485,0.130805,37.889,-458.896078,-458.885922,-458.884978,-458.930235,9
76167,CC1(O)C(O)C1(O)C#N,3.0614,67.04,-0.2599,-0.0034,0.2564,0.120482,35.755,-475.003206,-474.993415,-474.992471,-475.037262,9
76168,CC1C(C)(C)C1(C)C#C,0.9497,93.56,-0.2312,0.0579,0.2891,0.2016,41.949,-351.124815,-351.113622,-351.112678,-351.159955,9
76169,CC1C(C)(C)C1(C)C#N,4.4111,87.74,-0.2683,0.0405,0.3088,0.191514,39.733,-367.234589,-367.223766,-367.222822,-367.26959,9
76170,CC1C(C)(C)C1(N)C#N,3.3641,84.6,-0.2626,0.0334,0.296,0.180641,39.233,-383.281675,-383.27105,-383.270106,-383.316401,9
76171,CC1C(C)(C)C1(O)C#C,1.0841,86.71,-0.2323,0.0357,0.268,0.177822,40.703,-387.050623,-387.039703,-387.038759,-387.08553,9
76172,CC1C(C)(C)C1(O)C#N,3.8402,80.96,-0.2672,0.0172,0.2844,0.167716,38.483,-403.15796,-403.147454,-403.14651,-403.192638,9
76173,CC1C(C)(N)C1(N)C#N,4.9697,81.24,-0.2262,0.0311,0.2573,0.169847,38.634,-399.324309,-399.313861,-399.312917,-399.35889,9
76174,CC1C(C)(N)C1(O)C#N,6.1114,77.4,-0.2454,0.0257,0.271,0.157434,37.21,-419.206877,-419.19689,-419.195946,-419.240994,9
76175,CC1C(C)(O)C1(C)C#C,1.7141,86.29,-0.2348,0.0515,0.2863,0.177874,40.785,-387.053059,-387.042147,-387.041203,-387.08787,9
76176,CC1C(C)(O)C1(C)C#N,4.6102,80.65,-0.2684,0.0344,0.3028,0.167775,38.559,-403.162219,-403.151683,-403.150739,-403.19687,9
76177,CC1C(C)(O)C1(N)C#N,2.9738,77.47,-0.2486,0.02,0.2686,0.157573,37.261,-419.210754,-419.200722,-419.199777,-419.244963,9
76178,CC1C(C)(O)C1(O)C#C,2.09,79.16,-0.2377,0.0246,0.2623,0.154356,39.192,-422.978588,-422.968072,-422.967127,-423.013227,9
76179,CC1C(C)(O)C1(O)C#N,3.5249,73.67,-0.2611,0.0051,0.2662,0.144117,37.043,-439.084903,-439.074781,-439.073837,-439.119293,9
76180,CN1C(C)(C)C1(C)C#C,1.5755,90.28,-0.2195,0.0474,0.2669,0.189321,41.266,-367.157691,-367.146552,-367.145608,-367.192913,9
76181,CN1C(C)(C)C1(C)C#N,4.9198,84.53,-0.2403,0.029,0.2693,0.179116,39.159,-383.266259,-383.255457,-383.254513,-383.301367,9
76182,CC1(C)C(O)C1(C)C=O,2.1539,80.93,-0.2419,-0.0206,0.2213,0.178613,39.102,-424.231068,-424.2205,-424.219555,-424.26565,9
76183,CC1(C)C(O)C1(O)C=O,2.5574,73.98,-0.2397,-0.0239,0.2158,0.154998,37.661,-460.156729,-460.14653,-460.145585,-460.191082,9
76184,CC1(O)C(O)C1(C)C=O,3.3784,74.13,-0.2411,-0.0325,0.2086,0.155311,37.226,-460.162381,-460.152435,-460.151491,-460.196306,9
76185,CC1(O)C(O)C1(O)C=O,2.0797,67.52,-0.2462,-0.0349,0.2114,0.131764,35.826,-496.086187,-496.076537,-496.075593,-496.120081,9
76186,CC1C(C)(C)C1(C)C=O,3.2943,88.02,-0.24,-0.0119,0.2281,0.202116,40.448,-388.305247,-388.29417,-388.293226,-388.340873,9
76187,CC1C(C)(C)C1(O)C=O,2.5799,82.1,-0.2403,-0.0286,0.2117,0.178805,38.741,-424.236761,-424.226265,-424.22532,-424.271598,9
76188,CC1C(C)(O)C1(C)C=O,4.1058,81.01,-0.2422,-0.0155,0.2268,0.178246,39.318,-424.233206,-424.222404,-424.221459,-424.268437,9
76189,CC1C(C)(O)C1(O)C=O,1.6665,74.96,-0.2441,-0.0365,0.2076,0.155293,37.098,-460.165442,-460.155422,-460.154478,-460.199828,9
76190,CN1C(C)(C)C1(C)C=O,3.2038,84.46,-0.2275,-0.0208,0.2067,0.18978,39.878,-404.339301,-404.328227,-404.327283,-404.375149,9
76191,CC1(C)C(O)C11CCC1,1.3257,86.38,-0.2377,0.069,0.3068,0.203721,38.433,-388.269362,-388.259175,-388.258231,-388.303952,9
76192,CC1(C)C(O)C11CCO1,1.4334,79.21,-0.2192,0.064,0.2832,0.180024,36.783,-424.191085,-424.181161,-424.180217,-424.22543,9
76193,CC1(C)C(O)C11COC1,3.159,78.81,-0.2374,0.0643,0.3018,0.180362,36.408,-424.186336,-424.176564,-424.17562,-424.220464,9
76194,CC1(O)C(O)C11CCC1,1.9977,79.33,-0.2266,0.0669,0.2935,0.180067,37.28,-424.193726,-424.183809,-424.182865,-424.228204,9
76195,CC1(O)C(O)C11CCO1,2.5728,72.28,-0.2213,0.0579,0.2792,0.156142,35.677,-460.110313,-460.10066,-460.099716,-460.144449,9
76196,CC1(O)C(O)C11COC1,4.0435,71.84,-0.2377,0.0585,0.2963,0.15655,35.331,-460.110131,-460.100581,-460.099637,-460.144133,9
76197,CC1C(C)(C)C11CCC1,0.0542,93.57,-0.2411,0.0831,0.3242,0.227398,39.629,-352.345422,-352.334962,-352.334018,-352.380347,9
76198,CC1C(C)(C)C11CCO1,1.5664,86.46,-0.2161,0.0785,0.2946,0.203537,38.066,-388.268247,-388.258003,-388.257059,-388.302955,9
76199,CC1C(C)(C)C11COC1,2.0546,85.99,-0.237,0.0684,0.3054,0.203836,37.737,-388.263067,-388.252954,-388.25201,-388.297545,9
76200,CC1C(C)(O)C11CCC1,1.2309,86.6,-0.2345,0.0696,0.3041,0.20384,38.413,-388.272571,-388.262441,-388.261497,-388.30709,9
76201,CC1C(C)(O)C11CCO1,1.2546,79.46,-0.2194,0.0648,0.2842,0.179843,36.897,-424.194829,-424.184848,-424.183904,-424.229291,9
76202,CC1C(C)(O)C11COC1,3.1277,79.07,-0.2372,0.0603,0.2975,0.180139,36.562,-424.189808,-424.17996,-424.179015,-424.224074,9
76203,CC1(C2(N1C)COC2)C,2.0736,82.9,-0.2252,0.0672,0.2924,0.191644,37.13,-404.300636,-404.290614,-404.289669,-404.335016,9
76204,CC1(CC(C1O)(C)C)C,1.4001,88.26,-0.2443,0.0636,0.3079,0.226097,42.168,-389.496989,-389.486111,-389.485167,-389.531569,9
76205,CC1(C)CC(C)(O)C1O,2.6022,81.48,-0.2405,0.0595,0.2999,0.202321,40.987,-425.430372,-425.419724,-425.41878,-425.464769,9
76206,CC1(C(C(O1)(C)C)O)C,0.4475,81.35,-0.2439,0.0568,0.3008,0.201787,40.913,-425.432338,-425.421593,-425.420649,-425.466981,9
76207,CC1(O)CC(C)(O)C1O,1.8752,74.88,-0.2456,0.0631,0.3087,0.178268,40.168,-461.352086,-461.341582,-461.340638,-461.38625,9
76208,CC1C(CC1(C)C)(C)C,0.0728,95.46,-0.2673,0.0717,0.339,0.24955,43.359,-353.569017,-353.557961,-353.557016,-353.603694,9
76209,CC1C(C)(C)CC1(C)O,1.2443,88.5,-0.2493,0.0715,0.3208,0.225665,42.386,-389.498661,-389.487753,-389.486809,-389.533223,9
76210,CC1C(OC1(C)C)(C)C,1.5474,88.39,-0.2359,0.0722,0.3081,0.225293,42.133,-389.505744,-389.494775,-389.493831,-389.54056,9
76211,CC1C(C)(O)CC1(C)O,1.8252,81.82,-0.2464,0.0677,0.314,0.202135,41.191,-425.429869,-425.419279,-425.418335,-425.464046,9
76212,CC1=CC(=O)C(=O)C1O,4.1968,70.97,-0.2382,-0.0933,0.1449,0.110872,30.827,-457.802747,-457.794213,-457.793269,-457.836129,9
76213,CC1C(C)=CC(=O)C1=O,5.7403,77.74,-0.2271,-0.0864,0.1408,0.134516,32.165,-421.881508,-421.872661,-421.871717,-421.915297,9
76214,CC1C(N)=CC(=O)C1=O,8.0122,76.43,-0.2141,-0.0617,0.1524,0.123786,32.294,-437.944339,-437.935476,-437.934532,-437.978044,9
76215,CN1C(C)=CC(=O)C1=N,5.1237,80.25,-0.2196,-0.0723,0.1473,0.135811,32.097,-418.059731,-418.050785,-418.049841,-418.093683,9
76216,CC1=CC(=O)C(=O)N1C,6.5462,75.02,-0.2339,-0.085,0.1489,0.123361,31.389,-437.949774,-437.94103,-437.940086,-437.983206,9
76217,NC1=CC(=O)C(=O)C1O,6.1766,69.56,-0.2266,-0.0697,0.157,0.100737,30.4,-473.867101,-473.85892,-473.857976,-473.899902,9
76218,CC1=CC2CC2(C)C1O,1.3403,84.28,-0.2229,0.0168,0.2396,0.181794,35.7,-387.097526,-387.088333,-387.087389,-387.130735,9
76219,CC1=CC2CC2(O)C1O,1.8058,76.99,-0.2204,0.0118,0.2321,0.157995,34.632,-423.018724,-423.009781,-423.008837,-423.051702,9
76220,CC1=CC2NC2(C)C1O,2.264,80.64,-0.2275,0.0103,0.2378,0.170865,34.395,-403.141552,-403.132715,-403.131771,-403.174468,9
76221,CC1=CC2OC2(C)C1O,1.9517,76.5,-0.2411,-0.0036,0.2375,0.157932,33.901,-423.025299,-423.016459,-423.015514,-423.058296,9
76222,CC1C(C)=CC2CC12C,0.3021,91.52,-0.2139,0.029,0.2429,0.205238,36.911,-351.171957,-351.162562,-351.161618,-351.205257,9
76223,CC1C(C)=CC2CC12O,1.3819,84.31,-0.2174,0.0252,0.2426,0.181533,35.824,-387.094811,-387.085683,-387.084738,-387.127862,9
76224,CC1C(C)=CC2NC12C,1.4408,88.03,-0.2189,0.0221,0.241,0.193805,36.128,-367.213618,-367.204346,-367.203402,-367.246863,9
76225,CC1C(C)=CC2OC12C,1.9368,83.76,-0.2313,0.0092,0.2406,0.180964,35.532,-387.099732,-387.090483,-387.089539,-387.133049,9
76226,NC1=NC2CC2(O)C1O,1.0228,69.08,-0.2132,0.0163,0.2295,0.136288,33.053,-455.133999,-455.12562,-455.124676,-455.166316,9
76227,CC1(O)CN=C(N)C1O,3.4509,72.38,-0.2231,0.0257,0.2489,0.158779,36.339,-456.361018,-456.351583,-456.350639,-456.394456,9
76228,CC1=CCC(C)(C)C1O,1.4084,87.16,-0.2392,0.0202,0.2594,0.20438,38.739,-388.317398,-388.307385,-388.306441,-388.351471,9
76229,CC1=CCC(C)(O)C1O,0.7323,80.36,-0.2383,0.0217,0.26,0.181059,37.113,-424.249691,-424.239954,-424.23901,-424.284042,9
76230,CC1C(C)=CCC1(C)C,0.2902,94.19,-0.2229,0.0344,0.2573,0.227768,39.983,-352.389054,-352.378892,-352.377947,-352.423067,9
76231,CC1C(C)=CCC1(C)O,1.0849,87.35,-0.2263,0.0347,0.2611,0.203951,38.936,-388.317911,-388.307906,-388.306961,-388.351909,9
76232,CC1=CCC2(CC2)C1O,1.4067,84.81,-0.2377,0.0229,0.2606,0.18244,34.836,-387.095997,-387.087001,-387.086057,-387.129948,9
76233,CC1=CCC2(CN2)C1O,2.7363,80.89,-0.2368,0.0254,0.2622,0.171526,33.471,-403.140856,-403.132296,-403.131352,-403.173766,9
76234,CC1=CCC2(CO2)C1O,1.9688,77.29,-0.2418,0.0205,0.2623,0.158648,32.977,-423.023361,-423.014833,-423.013889,-423.056224,9
76235,CC1C(C)=CCC11CC1,0.2963,91.56,-0.2253,0.0343,0.2596,0.205686,36.243,-351.167474,-351.158208,-351.157264,-351.201124,9
76236,CC1C(C)=CCC11CO1,1.8158,84.38,-0.234,0.028,0.262,0.181558,34.698,-387.094259,-387.085183,-387.084238,-387.127958,9
76237,NC1=NCC2(CO2)C1O,1.2345,69.46,-0.2316,0.0242,0.2558,0.137104,31.32,-455.139235,-455.131252,-455.130308,-455.171461,9
76238,CC1C(C#C)C(=O)N1C,3.8143,80.61,-0.2416,0.0275,0.2692,0.145322,34.745,-401.942861,-401.933136,-401.932192,-401.97758,9
76239,CC1C(C#N)C(=O)N1C,5.8698,75.34,-0.2642,0.0075,0.2717,0.135106,32.635,-418.049145,-418.039811,-418.038867,-418.083633,9
76240,CC1C(C)C(=O)C1C#C,2.828,82.38,-0.2366,-0.0216,0.215,0.156247,35.805,-385.871541,-385.861833,-385.860889,-385.906051,9
76241,CC1C(C)C(=O)C1C#N,5.3629,77.09,-0.2626,-0.0408,0.2218,0.146006,33.696,-401.978143,-401.968813,-401.967868,-402.012478,9
76242,CC1C(O)C(=O)C1C#C,1.9285,74.93,-0.2481,-0.0336,0.2145,0.132587,34.619,-421.794401,-421.784841,-421.783896,-421.828765,9
76243,CC1C(O)C(=O)C1C#N,3.8576,69.83,-0.2717,-0.0527,0.2191,0.122271,32.574,-437.9002,-437.890979,-437.890035,-437.934498,9
76244,CC1C(O)C(C#C)C1=O,1.3187,74.66,-0.2428,-0.0362,0.2066,0.132699,34.43,-421.796033,-421.786593,-421.785649,-421.830605,9
76245,CC1N(C)C(C#C)C1=O,2.6195,80.69,-0.2374,-0.0283,0.2092,0.143846,35.085,-401.905868,-401.896166,-401.895222,-401.940498,9
76246,CC1N(C)C(C#N)C1=O,5.3314,75.33,-0.2566,-0.0481,0.2086,0.133586,33.029,-418.011046,-418.001708,-418.000763,-418.045492,9
76247,OC1C(O)C(=O)C1C#C,1.8233,68.22,-0.2521,-0.042,0.2101,0.109487,32.697,-457.71767,-457.70874,-457.707796,-457.751364,9
76248,CC1C(C)C(=N)N1C=O,4.7901,79.25,-0.2526,-0.0238,0.2288,0.158537,33.995,-419.239853,-419.230424,-419.22948,-419.274291,9
76249,CC1C(C)C(=O)C1C=O,2.9076,76.99,-0.2435,-0.0335,0.2099,0.156158,34.589,-423.048453,-423.038787,-423.037842,-423.083435,9
76250,CC1C(C)C(=O)N1C=N,5.3403,80.62,-0.2446,-0.0183,0.2263,0.158409,34.181,-419.238289,-419.228743,-419.227799,-419.272915,9
76251,CC1C(C)C(=O)N1C=O,5.9451,75.18,-0.2525,-0.0354,0.2171,0.145989,33.246,-439.136906,-439.127525,-439.126581,-439.171403,9
76252,CC1C(C=O)C(=O)N1C,3.4086,75.23,-0.2492,-0.0303,0.2188,0.145365,33.487,-439.119725,-439.110009,-439.109065,-439.155196,9
76253,CC1C(N)C(=O)N1C=O,4.9316,71.75,-0.2417,-0.0395,0.2022,0.135126,32.919,-455.180106,-455.170753,-455.169809,-455.214616,9
76254,CC1C(O)C(=N)N1C=N,3.5267,77.21,-0.2379,-0.0186,0.2193,0.147261,33.778,-435.264543,-435.255098,-435.254153,-435.299049,9
76255,CC1C(O)C(=N)N1C=O,3.2135,72.1,-0.2589,-0.0349,0.224,0.13476,32.845,-455.162663,-455.153341,-455.152397,-455.197173,9
76256,CC1C(O)C(=O)N1C=N,4.0477,73.35,-0.2497,-0.0297,0.22,0.134613,33.031,-455.1598,-455.150361,-455.149417,-455.194499,9
76257,CC1C(O)C(=O)N1C=O,4.5106,68.06,-0.2557,-0.0465,0.2092,0.122149,32.116,-475.057702,-475.048412,-475.047468,-475.092312,9
76258,CC1=CC(=O)C(O)C1O,2.4784,72.21,-0.2535,-0.056,0.1976,0.135219,32.35,-458.998516,-458.98987,-458.988926,-459.031842,9
76259,CC1C(C)C(C)=CC1=O,4.0031,86.29,-0.2288,-0.0358,0.193,0.181739,35.72,-387.14635,-387.136818,-387.135873,-387.180612,9
76260,CC1C(C)C(=O)C=C1N,5.7949,83.9,-0.214,-0.0077,0.2063,0.171182,35.72,-403.205672,-403.196319,-403.195375,-403.239492,9
76261,CC1C(O)C(=O)C=C1C,3.7384,79.26,-0.2433,-0.0476,0.1957,0.158348,34.141,-423.072977,-423.063835,-423.062891,-423.106689,9
76262,CC1C(O)C(=O)C=C1N,5.8009,76.96,-0.2273,-0.0183,0.209,0.147977,33.997,-439.134023,-439.1251,-439.124156,-439.167288,9
76263,CC1C(O)C(C)=CC1=O,4.5843,79.4,-0.2318,-0.0411,0.1907,0.157805,34.763,-423.069449,-423.059893,-423.058949,-423.104149,9
76264,CC1C(O)C(N)=CC1=O,4.618,76.98,-0.2203,-0.017,0.2033,0.148186,33.95,-439.132699,-439.123834,-439.122889,-439.166177,9
76265,CC1N(C)C(=O)C=C1C,4.5194,83.42,-0.2309,-0.0198,0.2111,0.170328,34.937,-403.213265,-403.203695,-403.202751,-403.247413,9
76266,CC1N(C)C(=O)C=C1N,5.698,80.61,-0.2132,0.0016,0.2148,0.159571,34.886,-419.266731,-419.25736,-419.256416,-419.30054,9
76267,NC1=CC(=O)C(O)C1O,4.0471,70.22,-0.236,-0.028,0.2079,0.125109,31.848,-475.060761,-475.052449,-475.051505,-475.093816,9
76268,CC1C(C)C(=O)CC1=O,1.7915,74.99,-0.2396,-0.0404,0.1992,0.157299,34.019,-423.085012,-423.075782,-423.074838,-423.119518,9
76269,CC1C(C)C(=O)NC1=N,0.6454,77.9,-0.2544,-0.0052,0.2492,0.160506,33.303,-419.278264,-419.269469,-419.268525,-419.311823,9
76270,CC1C(C)C(=O)NC1=O,1.9528,72.49,-0.2551,-0.0175,0.2376,0.148236,32.344,-439.181033,-439.17233,-439.171386,-439.214784,9
76271,CC1C(C)C(=O)OC1=N,2.5987,73.1,-0.2752,-0.0128,0.2624,0.147654,32.283,-439.153645,-439.144986,-439.144042,-439.187098,9
76272,CC1C(N)C(=N)OC1=O,2.6475,69.7,-0.2539,-0.0154,0.2385,0.136695,31.891,-455.196912,-455.188275,-455.187331,-455.230385,9
76273,CC1C(N)C(=O)NC1=O,2.1012,69.22,-0.2502,-0.0215,0.2287,0.137343,31.87,-455.223962,-455.215369,-455.214425,-455.257402,9
76274,CC1C(N)C(=O)OC1=N,2.5285,69.84,-0.2598,-0.0173,0.2425,0.136635,31.886,-455.196205,-455.187593,-455.186649,-455.229575,9
76275,CC1C(O)C(=N)NC1=O,1.7443,70.81,-0.2601,-0.0149,0.2452,0.136945,31.887,-455.204186,-455.195717,-455.194773,-455.237348,9
76276,CC1C(O)C(=N)OC1=O,1.1507,66.02,-0.2806,-0.0225,0.2581,0.124091,30.928,-475.077999,-475.069635,-475.068691,-475.111141,9
76277,CC1C(O)C(=O)CC1=O,0.7043,68.24,-0.252,-0.0519,0.2002,0.134086,32.359,-459.01101,-459.002287,-459.001343,-459.044674,9
76278,CC1C(O)C(=O)NC1=N,1.5027,70.9,-0.2629,-0.016,0.2469,0.136915,31.912,-455.202327,-455.193852,-455.192907,-455.235458,9
76279,CC1C(O)C(=O)NC1=O,0.5191,65.64,-0.2637,-0.0286,0.2351,0.124717,30.918,-475.104617,-475.096268,-475.095324,-475.137768,9
76280,CC1C(O)C(=O)OC1=N,0.9851,66.15,-0.2828,-0.0242,0.2586,0.123998,30.966,-475.076294,-475.067918,-475.066974,-475.109402,9
76281,CC1N(C)C(=N)NC1=O,0.9022,75.75,-0.2271,-0.0006,0.2265,0.148214,33.14,-435.332303,-435.323162,-435.322218,-435.366359,9
76282,CC1N(C)C(=O)CC1=O,2.5893,73.32,-0.2444,-0.0371,0.2073,0.146524,32.893,-439.156383,-439.147247,-439.146303,-439.190708,9
76283,CC1N(C)C(=O)NC1=N,1.1852,75.39,-0.2404,0.007,0.2473,0.148561,32.933,-435.339135,-435.330069,-435.329124,-435.37309,9
76284,CC1N(C)C(=O)NC1=O,2.54,70.18,-0.253,-0.0072,0.2458,0.136435,31.861,-455.241998,-455.233112,-455.232167,-455.275794,9
76285,CC1N(C)C(=O)OC1=N,3.3929,70.92,-0.2601,-0.0025,0.2576,0.136185,31.504,-455.215518,-455.206749,-455.205805,-455.249247,9
76286,NC1C(N)C(=O)NC1=O,1.356,65.74,-0.2419,-0.0234,0.2186,0.127045,31.041,-471.267878,-471.259542,-471.258598,-471.301118,9
76287,NC1C(N)C(=O)OC1=N,2.1967,66.07,-0.2572,-0.018,0.2392,0.126344,31.102,-471.239992,-471.231584,-471.23064,-471.273296,9
76288,NC1C(O)C(=N)NC1=N,3.2901,73.05,-0.2382,-0.0049,0.2334,0.138353,32.503,-451.3424,-451.333867,-451.332923,-451.375459,9
76289,NC1C(O)C(=N)OC1=O,1.463,62.94,-0.2542,-0.0226,0.2316,0.11337,30.485,-491.119282,-491.111037,-491.110092,-491.152197,9
76290,NC1C(O)C(=O)NC1=N,1.5813,67.61,-0.244,-0.0188,0.2251,0.126184,31.493,-471.243726,-471.235326,-471.234382,-471.276782,9
76291,NC1C(O)C(=O)NC1=O,0.7118,62.42,-0.2452,-0.0313,0.2139,0.113918,30.537,-491.145313,-491.137033,-491.136089,-491.178379,9
76292,NC1C(O)C(=O)OC1=N,0.8855,62.75,-0.256,-0.0286,0.2274,0.113343,30.518,-491.117131,-491.108864,-491.10792,-491.150083,9
76293,OC1C(O)C(=N)NC1=N,3.9734,69.65,-0.2586,-0.0103,0.2483,0.125307,31.74,-471.218753,-471.210379,-471.209435,-471.251633,9
76294,OC1C(O)C(=O)CC1=O,1.8488,61.52,-0.2486,-0.0558,0.1927,0.110282,31.455,-494.928284,-494.919586,-494.918642,-494.962198,9
76295,OC1C(O)C(=O)NC1=N,2.0818,64.16,-0.2689,-0.0239,0.245,0.113744,30.047,-491.123916,-491.116025,-491.115081,-491.156328,9
76296,OC1C(O)C(=O)NC1=O,1.2684,59.13,-0.2656,-0.0377,0.2279,0.100854,29.768,-511.020082,-511.011947,-511.011003,-511.052993,9
76297,OC1C(O)C(=O)OC1=N,1.7746,59.52,-0.2795,-0.033,0.2466,0.100382,29.8,-510.993571,-510.98542,-510.984476,-511.026515,9
76298,CC1C(C#N)C(C)N1C,4.3312,84.33,-0.2301,0.0305,0.2606,0.18103,36.509,-383.276619,-383.266598,-383.265654,-383.311322,9
76299,CC1C(C)C(C#C)C1C,0.7748,90.98,-0.2503,0.0523,0.3026,0.203618,39.387,-351.122243,-351.111902,-351.110958,-351.156827,9
76300,CC1C(C)C(C#C)C1O,1.4574,83.46,-0.2489,0.0382,0.2871,0.180357,37.872,-387.052575,-387.042612,-387.041668,-387.08675,9
76301,CC1C(C)C(C#N)C1C,3.9709,85.44,-0.2918,0.0316,0.3235,0.193791,37.027,-367.23307,-367.223247,-367.222302,-367.267188,9
76302,CC1C(C)C(C#N)C1O,3.5594,79.22,-0.2724,0.0226,0.295,0.170064,35.777,-403.160012,-403.150418,-403.149474,-403.194008,9
76303,CC1C(C)N(C)C1C#N,4.3692,84.06,-0.2364,0.019,0.2554,0.181196,36.48,-383.271706,-383.261739,-383.260795,-383.306316,9
76304,CC1C(N)C(C#N)N1C,5.0781,80.79,-0.2361,0.0205,0.2566,0.170316,36.069,-399.315278,-399.305412,-399.304468,-399.34986,9
76305,CC1C(O)C(C#C)C1O,0.8866,76.12,-0.2551,0.0277,0.2828,0.157137,36.383,-422.979447,-422.96986,-422.968915,-423.013329,9
76306,CC1C(O)C(C#C)N1C,1.4632,82.66,-0.2262,0.032,0.2582,0.167777,37.317,-403.089977,-403.079818,-403.078874,-403.124915,9
76307,CC1C(O)C(C#N)C1O,4.1477,72.63,-0.2727,0.0177,0.2904,0.146985,33.938,-439.08697,-439.077881,-439.076936,-439.120538,9
76308,CC1C(O)C(C#N)N1C,4.5277,77.23,-0.2457,0.0125,0.2582,0.157725,35.111,-419.196316,-419.186624,-419.18568,-419.230871,9
76309,CC1C(O)C(C)C1C#C,0.7839,83.38,-0.255,0.049,0.3041,0.180164,38.121,-387.049609,-387.039473,-387.038528,-387.084158,9
76310,CC1C(O)C(C)C1C#N,2.6121,78.15,-0.271,0.0294,0.3003,0.170012,35.946,-403.158563,-403.148825,-403.147881,-403.19293,9
76311,CC1C(O)C(N)C1C#N,2.6989,75.04,-0.2521,0.0206,0.2727,0.159711,34.674,-419.207815,-419.198402,-419.197458,-419.242173,9
76312,CC1C(O)C(O)C1C#C,1.9466,76.81,-0.2491,0.0333,0.2824,0.157209,36.092,-422.979135,-422.969699,-422.968755,-423.012741,9
76313,CC1C(O)C(O)C1C#N,2.1976,71.61,-0.2653,0.0167,0.282,0.146851,34.212,-439.087858,-439.078651,-439.077707,-439.121581,9
76314,NC1C(O)C(N)C1C#N,4.9034,71.82,-0.2357,0.0243,0.26,0.148771,34.102,-435.253745,-435.244485,-435.243541,-435.288035,9
76315,NC1C(O)C(O)C1C#N,3.7766,68.01,-0.2458,0.0146,0.2604,0.135995,33.512,-455.132686,-455.123609,-455.122665,-455.16644,9
76316,OC1C(O)C(C#C)C1O,3.3088,69.61,-0.2414,0.0335,0.2749,0.133905,34.463,-458.903503,-458.89445,-458.893505,-458.93699,9
76317,OC1C(O)C(C#N)C1O,3.5634,64.21,-0.2712,0.0065,0.2777,0.123648,32.114,-475.014325,-475.00565,-475.004706,-475.047926,9
76318,CC1(C)C(O)C(O)C1=O,1.7189,71.5,-0.2495,-0.0328,0.2168,0.156307,36.371,-460.168082,-460.158252,-460.157308,-460.202217,9
76319,CC1(O)C(O)C(O)C1=O,0.9976,64.53,-0.2441,-0.0424,0.2017,0.132505,35.298,-496.09152,-496.081929,-496.080985,-496.125462,9
76320,CC1C(C)C(C)(C)C1=O,2.6977,85.65,-0.2286,-0.0119,0.2168,0.202952,39.494,-388.316785,-388.306162,-388.305218,-388.351858,9
76321,CC1C(C)C(C)(O)C1=O,2.2599,78.56,-0.2428,-0.0234,0.2194,0.179087,38.409,-424.245292,-424.23483,-424.233886,-424.280127,9
76322,CC1C(O)C(=O)C1(C)C,2.3571,78.39,-0.2433,-0.0239,0.2194,0.179535,38.19,-424.240331,-424.230014,-424.22907,-424.274874,9
76323,CC1C(O)C(=O)C1(C)O,1.895,71.48,-0.2381,-0.0332,0.2049,0.155535,37.187,-460.164937,-460.154782,-460.153838,-460.199454,9
76324,CC1C(O)C(C)(C)C1=O,1.3305,78.73,-0.234,-0.0226,0.2114,0.178873,38.567,-424.24177,-424.23108,-424.230135,-424.277375,9
76325,CC1C(O)C(C)(O)C1=O,1.8525,71.71,-0.2493,-0.0321,0.2172,0.156205,36.387,-460.173362,-460.163536,-460.162591,-460.207547,9
76326,CC1N(C)C(=O)C1(C)C,3.5855,84.06,-0.2349,0.0425,0.2775,0.191884,38.496,-404.390227,-404.379549,-404.378605,-404.425496,9
76327,CC1N(C)C(=O)C1(C)O,2.7365,76.97,-0.2364,0.0299,0.2663,0.168102,37.426,-440.315421,-440.304938,-440.303993,-440.350555,9
76328,CC1N(C)C(C)(C)C1=O,2.4984,82.75,-0.2123,-0.0182,0.1941,0.190562,39.02,-404.352062,-404.34141,-404.340466,-404.386958,9
76329,CC1(C)C(O)C(O)C1O,3.3114,73.73,-0.2395,0.0424,0.282,0.180808,37.904,-461.351298,-461.341519,-461.340575,-461.385126,9
76330,CC1(O)C(O)C(O)C1O,2.2349,66.58,-0.2324,0.0407,0.2731,0.156946,36.955,-497.279999,-497.270402,-497.269458,-497.313624,9
76331,CC1C(C)C(C)(C)C1C,0.0758,94.96,-0.2667,0.0688,0.3356,0.250282,42.968,-353.564923,-353.553889,-353.552945,-353.599543,9
76332,CC1C(C)C(C)(C)C1O,1.4838,87.63,-0.246,0.0592,0.3052,0.226874,41.747,-389.492688,-389.481843,-389.480899,-389.527242,9
76333,CC1C(C)C(C)(O)C1C,1.318,88.38,-0.2479,0.0603,0.3081,0.226352,41.959,-389.498143,-389.487219,-389.486275,-389.532786,9
76334,CC1C(C)C(C)(O)C1O,1.5437,80.99,-0.2422,0.0526,0.2948,0.20338,40.226,-425.42717,-425.416622,-425.415678,-425.461677,9
76335,CC1C(O)C(C)(C)C1O,2.4426,81.51,-0.2408,0.0583,0.2991,0.202797,40.604,-425.418485,-425.407753,-425.406809,-425.453401,9
76336,CC1C(O)C(C)(O)C1O,2.413,73.66,-0.2438,0.0397,0.2835,0.179691,38.858,-461.35562,-461.345089,-461.344145,-461.392232,9
76337,CC1C(O)C(C)C1(C)C,1.4771,87.39,-0.2483,0.0575,0.3058,0.226801,41.723,-389.491082,-389.480309,-389.479365,-389.52556,9
76338,CC1C(O)C(C)C1(C)O,0.5736,81.36,-0.2444,0.0632,0.3076,0.202946,40.673,-425.424491,-425.413881,-425.412937,-425.458808,9
76339,CC1C(O)C(O)C1(C)C,1.3281,80.97,-0.2419,0.0518,0.2936,0.203373,40.22,-425.423058,-425.41248,-425.411535,-425.457593,9
76340,CC1C(O)C(O)C1(C)O,1.3718,73.84,-0.2308,0.0485,0.2793,0.179762,39.07,-461.352413,-461.3421,-461.341156,-461.386744,9
76341,CC1C(C)C(C=O)C1C,3.0812,85.78,-0.2409,-0.0204,0.2205,0.203733,38.191,-388.296798,-388.286468,-388.285524,-388.332138,9
76342,CC1C(C)C(C=O)C1O,2.5839,78.65,-0.2421,-0.0219,0.2202,0.180166,36.925,-424.223724,-424.213593,-424.212649,-424.25928,9
76343,CC1C(C)N(C)C1C=O,2.8857,83.75,-0.2242,-0.0269,0.1973,0.191284,37.472,-404.341756,-404.33135,-404.330406,-404.37747,9
76344,CC1C(C)N(C=O)C1C,4.1257,84.06,-0.2367,0.0241,0.2608,0.192901,37.005,-404.375543,-404.36537,-404.364426,-404.41116,9
76345,CC1C(O)C(C)C1C=O,3.8322,79.02,-0.2369,-0.0163,0.2206,0.180353,36.837,-424.226034,-424.21603,-424.215086,-424.260878,9
76346,CC1C(O)C(C)N1C=O,4.8656,77.4,-0.2391,0.0211,0.2602,0.169201,35.806,-440.301362,-440.291411,-440.290467,-440.336571,9
76347,CC1C(O)C(C=O)C1O,4.1061,71.09,-0.2501,-0.0378,0.2123,0.157464,34.818,-460.155027,-460.14563,-460.144685,-460.18901,9
76348,CC1C(O)C(C=O)N1C,2.9361,76.66,-0.2234,-0.0342,0.1892,0.168114,35.696,-440.268729,-440.25892,-440.257975,-440.303417,9
76349,CC1C(O)C(O)C1C=O,4.4758,71.33,-0.241,-0.0143,0.2267,0.157037,34.939,-460.152774,-460.143266,-460.142322,-460.187169,9
76350,OC1C(O)C(C=O)C1O,5.3436,64.25,-0.2422,-0.0204,0.2218,0.133797,33.677,-496.078146,-496.068833,-496.067889,-496.11273,9
76351,CC1C(C)C1(C#C)C#C,1.2663,89.73,-0.2311,0.0313,0.2624,0.155054,38.331,-348.680497,-348.670187,-348.669242,-348.715095,9
76352,CC1C(C)C1(C#C)C#N,4.571,84.03,-0.2589,0.0112,0.27,0.14489,36.086,-364.787992,-364.778058,-364.777114,-364.822461,9
76353,CC1C(C)C1(C#N)C#N,5.2513,78.73,-0.2949,-0.0098,0.285,0.134661,33.967,-380.892325,-380.882793,-380.881849,-380.926518,9
76354,CC1C(N)C1(C#C)C#N,4.3734,81.54,-0.237,0.0097,0.2467,0.134048,35.778,-380.832987,-380.823204,-380.82226,-380.867201,9
76355,CC1C(N)C1(C#N)C#N,5.7566,75.27,-0.264,-0.0123,0.2517,0.123316,33.781,-396.933093,-396.923475,-396.922531,-396.967646,9
76356,CC1C(O)C1(C#C)C#C,0.6872,82.44,-0.2392,0.0209,0.2601,0.130977,37.153,-384.604474,-384.594234,-384.593289,-384.639407,9
76357,CC1C(O)C1(C#C)C#N,3.5271,77.16,-0.256,0.0083,0.2644,0.121295,34.766,-400.710767,-400.701177,-400.700233,-400.744873,9
76358,CC1C(O)C1(C#N)C#N,4.3737,72.09,-0.2856,-0.0121,0.2735,0.111069,32.606,-416.814698,-416.805542,-416.804598,-416.848517,9
76359,CC1N(C)C1(C#C)C#C,1.5705,86.7,-0.227,0.0154,0.2424,0.142973,37.462,-364.709775,-364.699632,-364.698688,-364.744201,9
76360,CC1N(C)C1(C#C)C#N,5.1553,80.94,-0.2492,-0.0048,0.2444,0.132784,35.272,-380.815858,-380.806092,-380.805147,-380.850116,9
76361,CC1N(C)C1(C#N)C#N,5.0115,75.71,-0.2744,-0.0268,0.2476,0.122449,33.238,-396.918375,-396.908983,-396.908039,-396.952388,9
76362,NC1C(N)C1(C#C)C#N,4.3447,78.34,-0.236,0.0059,0.2419,0.12295,35.456,-396.87678,-396.867006,-396.866062,-396.911129,9
76363,NC1C(N)C1(C#N)C#N,5.1307,73.14,-0.2515,-0.0065,0.245,0.113003,33.03,-412.983181,-412.97405,-412.973106,-413.016894,9
76364,NC1C(O)C1(C#C)C#N,4.9883,73.63,-0.2472,0.0083,0.2555,0.110838,33.644,-416.755779,-416.746637,-416.745692,-416.789429,9
76365,NC1C(O)C1(C#N)C#N,3.6501,69.88,-0.2575,-0.0127,0.2448,0.100171,32.326,-432.860628,-432.851646,-432.850702,-432.894218,9
76366,OC1C(O)C1(C#C)C#C,1.4803,75.42,-0.2313,0.0185,0.2498,0.108193,35.138,-420.527212,-420.517823,-420.516879,-420.560897,9
76367,OC1C(O)C1(C#C)C#N,4.6976,70.06,-0.2539,0.0067,0.2606,0.097564,33.368,-436.628187,-436.618915,-436.617971,-436.6621,9
76368,OC1C(O)C1(C#N)C#N,4.4027,65.08,-0.2819,-0.0186,0.2634,0.087525,31.094,-452.735698,-452.72698,-452.726035,-452.769111,9
76369,CC(=O)C1(C)C(O)C1O,2.9326,72.14,-0.2308,-0.0098,0.221,0.155517,37.057,-460.15314,-460.143042,-460.142097,-460.187975,9
76370,CC(=O)C1(O)C(O)C1O,3.3128,66.57,-0.2355,-0.0374,0.1981,0.131936,35.515,-496.091707,-496.082196,-496.081252,-496.125589,9
76371,CC1(C(N)C1[NH3+])C([O-])=O,13.7132,74.48,-0.1722,-0.0022,0.1701,0.159001,34.924,-456.297347,-456.287981,-456.287037,-456.331593,9
76372,CC1(C([NH3+])C1O)C([O-])=O,13.2651,70.8,-0.1778,-0.0166,0.1612,0.146399,34.797,-476.169941,-476.160528,-476.159584,-476.203994,9
76373,CC1(C(O)C1O)C(N)=O,2.244,69.16,-0.236,0.0318,0.2678,0.145296,36.899,-476.234089,-476.224009,-476.223065,-476.268833,9
76374,CC1C(C)C1(C)C(C)=O,2.6948,87.48,-0.2359,-0.0047,0.2312,0.20261,40.071,-388.315069,-388.30409,-388.303146,-388.350968,9
76375,CC1C(C)C1(C)C(N)=O,3.3207,83.62,-0.2394,0.0366,0.276,0.192346,39.759,-404.386454,-404.37561,-404.374666,-404.421981,9
76376,CC1C(C)C1([NH3+])C([O-])=O,5.5291,75.63,-0.2436,0.0256,0.2692,0.169965,36.663,-440.318436,-440.30851,-440.307566,-440.353036,9
76377,CC1C(C)C1(O)C(C)=O,2.5751,80.72,-0.2334,-0.009,0.2244,0.178558,39.049,-424.243785,-424.232963,-424.232019,-424.279432,9
76378,CC1C(C)C1(O)C(N)=O,2.9123,76.61,-0.2356,0.032,0.2675,0.168885,38.179,-440.3172,-440.306834,-440.30589,-440.352132,9
76379,CC1C([NH3+])C1(C)C([O-])=O,14.5344,78.41,-0.1677,-0.031,0.1367,0.169,37.012,-440.234295,-440.223683,-440.222739,-440.270928,9
76380,CC1C([NH3+])C1(N)C([O-])=O,5.4338,72.27,-0.2426,0.0265,0.2691,0.15977,35.691,-456.366458,-456.356941,-456.355997,-456.400446,9
76381,CC1C([NH3+])C1(O)C([O-])=O,5.2663,68.91,-0.2486,0.019,0.2676,0.146818,34.786,-476.245723,-476.236346,-476.235402,-476.279807,9
76382,CC1C(O)C1(C)C(C)=O,2.1385,80.08,-0.2385,-0.0076,0.2309,0.178847,38.888,-424.239573,-424.228843,-424.227899,-424.275114,9
76383,CC1C(O)C1(C)C(N)=O,2.4925,76.22,-0.2416,0.0341,0.2757,0.168434,38.635,-440.311296,-440.300595,-440.29965,-440.346821,9
76384,CC1C(O)C1([NH3+])C([O-])=O,5.4983,68.36,-0.2461,0.0211,0.2672,0.146634,35.159,-476.243469,-476.233915,-476.23297,-476.277628,9
76385,CC1C(O)C1(O)C(C)=O,2.723,73.39,-0.2356,-0.0104,0.2252,0.155284,37.3,-460.168958,-460.158671,-460.157727,-460.204034,9
76386,CC1C(O)C1(O)C(N)=O,2.6122,69.17,-0.2366,0.0324,0.2689,0.145411,36.695,-476.242733,-476.232736,-476.231792,-476.27729,9
76387,CC1N(C)C1(C)C(C)=O,3.0018,83.84,-0.2197,-0.0075,0.2122,0.1901,39.608,-404.347017,-404.335875,-404.334931,-404.383444,9
76388,CC1N(C)C1(C)C(N)=O,3.4004,79.91,-0.2222,0.0337,0.2559,0.180559,38.677,-420.422801,-420.412272,-420.411328,-420.457874,9
76389,NC(=O)C1(N)C(O)C1O,4.7138,65.76,-0.2197,0.012,0.2317,0.135536,35.011,-492.28941,-492.28034,-492.279396,-492.322563,9
76390,NC(=O)C1(O)C(O)C1O,4.4849,62.33,-0.2292,0.0031,0.2323,0.122585,34.397,-512.166363,-512.157424,-512.15648,-512.199381,9
76391,[NH3+]C1(C(O)C1O)C([O-])=O,5.2391,61.4,-0.2478,0.0196,0.2675,0.123598,33.322,-512.166218,-512.157314,-512.15637,-512.199611,9
76392,NC1C(N)C1(N)C(N)=O,1.4153,73.24,-0.2108,0.0248,0.2356,0.159966,38.145,-452.519871,-452.509474,-452.50853,-452.555275,9
76393,NC1C([NH3+])C1(N)C([O-])=O,11.817,69.72,-0.1829,0.0164,0.1993,0.148076,33.465,-472.362553,-472.353727,-472.352783,-472.395943,9
76394,NC1C([NH3+])C1(O)C([O-])=O,11.9633,65.99,-0.1915,0.0085,0.2,0.136001,32.113,-492.248184,-492.239639,-492.238694,-492.281401,9
76395,NC1(C([NH3+])C1O)C([O-])=O,4.8775,65.49,-0.2414,0.0268,0.2682,0.136038,34.628,-492.288747,-492.279428,-492.278484,-492.322554,9
76396,[NH3+]C1C(O)C1(O)C([O-])=O,11.1229,61.96,-0.2019,-0.0059,0.196,0.122607,31.499,-512.122082,-512.113479,-512.112534,-512.15557,9
76397,OC1C(O)C1(C)C1CC1,2.0274,78.91,-0.2233,0.0549,0.2782,0.180813,37.083,-424.183422,-424.17364,-424.172696,-424.218001,9
76398,CC1(C2CN2)C(O)C1O,1.6111,74.81,-0.2347,0.0487,0.2834,0.169417,36.195,-440.224842,-440.215118,-440.214174,-440.259451,9
76399,CC1(C2CO2)C(O)C1O,1.2059,71.34,-0.2326,0.0515,0.2841,0.156617,35.419,-460.110494,-460.100834,-460.09989,-460.145092,9
76400,CC1(C(O)C1O)N1CC1,1.4578,75.95,-0.2234,0.0545,0.2779,0.168715,36.264,-440.218324,-440.208695,-440.207751,-440.252666,9
76401,CC1C(C)C1(C)C1CC1,0.1825,93.58,-0.2342,0.0814,0.3156,0.227332,40.235,-352.336788,-352.326031,-352.325087,-352.3728,9
76402,CC1C(C)C1(C)C1CO1,1.6438,85.97,-0.2508,0.079,0.3298,0.203488,38.389,-388.264084,-388.253675,-388.252731,-388.299139,9
76403,CC1C(C)C1(C)N1CC1,0.9978,90.76,-0.222,0.0786,0.3006,0.215247,39.379,-368.371728,-368.361169,-368.360225,-368.407435,9
76404,CC1C(C)C1(O)C1CC1,1.2242,86.74,-0.2358,0.065,0.3008,0.20374,38.921,-388.267755,-388.257401,-388.256457,-388.302788,9
76405,CC1C(C)C1(O)C1CN1,1.8319,82.94,-0.2293,0.0529,0.2822,0.192828,37.834,-404.308291,-404.298128,-404.297184,-404.343121,9
76406,CC1C(C)C1(O)C1CO1,1.8985,78.94,-0.2463,0.0612,0.3075,0.17979,37.149,-424.19061,-424.180503,-424.179558,-424.225421,9
76407,CC1C(O)C1(C)C1CC1,1.2803,85.86,-0.2375,0.0738,0.3113,0.203817,38.875,-388.262856,-388.252499,-388.251554,-388.297933,9
76408,CC1C(O)C1(C)C1CN1,0.7493,82.01,-0.2364,0.0605,0.2969,0.192732,37.876,-404.302786,-404.292574,-404.29163,-404.337829,9
76409,CC1C(O)C1(C)C1CO1,0.8722,78.65,-0.2499,0.0711,0.321,0.179988,37.037,-424.185754,-424.175655,-424.174711,-424.220862,9
76410,CC1C(O)C1(C)N1CC1,0.6618,83.34,-0.2221,0.0722,0.2943,0.191936,37.979,-404.29618,-404.286072,-404.285128,-404.33093,9
76411,CC1C(O)C1(O)C1CC1,2.2147,79.38,-0.2253,0.0554,0.2808,0.180445,37.239,-424.19276,-424.182852,-424.181908,-424.227491,9
76412,CC1C(O)C1(O)C1CN1,3.2932,75.65,-0.2269,0.0479,0.2748,0.169504,36.156,-440.234013,-440.224309,-440.223365,-440.268491,9
76413,CC1C(O)C1(O)C1CO1,2.566,71.61,-0.2312,0.0445,0.2757,0.156551,35.46,-460.111538,-460.101878,-460.100934,-460.146056,9
76414,CC1N(C)C1(C)C1CC1,1.3229,89.89,-0.2123,0.0817,0.2939,0.215499,39.316,-368.375691,-368.365211,-368.364267,-368.410682,9
76415,CC1N(C)C1(C)C1CO1,2.3858,82.75,-0.2174,0.0786,0.296,0.19154,37.581,-404.297144,-404.286857,-404.285913,-404.332215,9
76416,OC1C(O)C1(O)C1CC1,0.7227,71.57,-0.2366,0.0516,0.2882,0.158162,34.546,-460.118669,-460.109787,-460.108843,-460.15212,9
76417,OC1C(O)C1(O)C1CN1,3.5672,68.52,-0.2282,0.0356,0.2638,0.146601,34.053,-476.152393,-476.143442,-476.142497,-476.185931,9
76418,OC1C(O)C1(O)C1CO1,1.2214,63.85,-0.2501,0.044,0.2941,0.134136,32.833,-496.040105,-496.031447,-496.030503,-496.073413,9
76419,CC1(CC#C)C(O)C1O,2.3589,77.24,-0.2328,0.0437,0.2765,0.155557,37.734,-422.96581,-422.955603,-422.954659,-423.00079,9
76420,CC1(CC#N)C(O)C1O,5.5886,72.26,-0.2472,0.0265,0.2736,0.145318,35.634,-439.074041,-439.064203,-439.063259,-439.108857,9
76421,CC1C(C)C1(C)CC#C,0.725,91.77,-0.2538,0.0525,0.3063,0.202378,40.75,-351.120123,-351.109117,-351.108172,-351.155801,9
76422,CC1C(C)C1(C)CC#N,4.0725,86.67,-0.2744,0.0336,0.308,0.192272,38.586,-367.229455,-367.21885,-367.217905,-367.264922,9
76423,CC1C(C)C1(O)CC#C,0.9378,84.8,-0.242,0.0426,0.2847,0.178879,39.289,-387.049512,-387.038866,-387.037922,-387.084903,9
76424,CC1C(C)C1(O)CC#N,3.1818,79.72,-0.2628,0.025,0.2878,0.168593,37.267,-403.157757,-403.147452,-403.146507,-403.193024,9
76425,CC1C(O)C1(C)CC#C,1.7946,84.78,-0.2464,0.052,0.2984,0.178948,39.376,-387.043905,-387.033267,-387.032322,-387.079162,9
76426,CC1C(O)C1(C)CC#N,5.0366,79.69,-0.2611,0.0327,0.2938,0.168712,37.266,-403.152779,-403.142502,-403.141558,-403.187906,9
76427,CC1C(O)C1(N)CC#N,4.7139,76.18,-0.2322,0.0275,0.2597,0.157781,36.764,-419.19722,-419.187027,-419.186082,-419.232399,9
76428,CC1C(O)C1(O)CC#C,1.9908,77.74,-0.2316,0.033,0.2647,0.155736,37.42,-422.972486,-422.962387,-422.961443,-423.007424,9
76429,CC1C(O)C1(O)CC#N,5.5025,72.45,-0.2546,0.0322,0.2868,0.14513,35.804,-439.079841,-439.069929,-439.068985,-439.114716,9
76430,CC1N(C)C1(C)CC#C,1.634,88.66,-0.2155,0.0557,0.2712,0.19033,40.014,-367.154583,-367.143702,-367.142757,-367.190173,9
76431,CC1N(C)C1(C)CC#N,4.6526,83.57,-0.2302,0.0365,0.2666,0.180109,37.9,-383.264054,-383.253531,-383.252586,-383.299538,9
76432,NC1(CC#N)C(O)C1O,2.9993,68.49,-0.2531,0.0206,0.2737,0.13505,34.194,-455.12551,-455.116235,-455.115291,-455.159718,9
76433,OC1C(O)C1(O)CC#C,0.4626,68.9,-0.2502,0.0398,0.2901,0.133129,35.085,-458.898077,-458.888878,-458.887934,-458.931813,9
76434,OC1C(O)C1(O)CC#N,3.0889,64.16,-0.2668,0.02,0.2868,0.122637,33.149,-475.005116,-474.996196,-474.995251,-475.038879,9
76435,CC1(CC=O)C(O)C1O,4.0312,72.37,-0.2409,-0.0225,0.2184,0.155416,36.586,-460.143478,-460.133251,-460.132307,-460.179109,9
76436,CC1(NC=O)C(O)C1O,1.5445,68.63,-0.2427,0.021,0.2637,0.145125,35.842,-476.220729,-476.210807,-476.209862,-476.255586,9
76437,CC1(OC=N)C(O)C1O,4.3351,70.7,-0.2452,0.0194,0.2646,0.144271,35.883,-476.185206,-476.175229,-476.174285,-476.220189,9
76438,CC1(OC=O)C(O)C1O,4.436,65.76,-0.2509,0.0008,0.2517,0.13203,34.893,-496.087957,-496.078161,-496.077216,-496.122705,9
76439,CC1C(C)C1(C)CC=O,2.9511,86.92,-0.2404,-0.0185,0.2218,0.202236,39.568,-388.29759,-388.286535,-388.285591,-388.334126,9
76440,CC1C(C)C1(C)NC=O,3.4487,83.48,-0.2406,0.0322,0.2729,0.191922,38.796,-404.37192,-404.36119,-404.360246,-404.40761,9
76441,CC1C(C)C1(C)OC=O,4.3508,80.24,-0.2641,0.0091,0.2732,0.179299,37.682,-424.244881,-424.234452,-424.233508,-424.280013,9
76442,CC1C(C)C1(O)CC=O,1.991,79.82,-0.2412,-0.0238,0.2174,0.178417,38.444,-424.224429,-424.213544,-424.2126,-424.26104,9
76443,CC1C(O)C1(C)CC=O,3.896,79.75,-0.2391,-0.0193,0.2198,0.17874,38.219,-424.22159,-424.210896,-424.209952,-424.257681,9
76444,CC1C(O)C1(C)NC=O,2.5038,76.63,-0.2294,0.027,0.2564,0.168523,37.586,-440.29258,-440.282215,-440.281271,-440.327658,9
76445,CC1C(O)C1(C)OC=N,3.5907,78.19,-0.2515,0.0251,0.2767,0.167702,37.463,-440.265239,-440.254837,-440.253893,-440.30051,9
76446,CC1C(O)C1(C)OC=O,4.5541,73.15,-0.2607,0.0068,0.2674,0.155474,36.464,-460.16819,-460.157984,-460.15704,-460.203199,9
76447,CC1C(O)C1(O)CC=O,3.9028,72.46,-0.2308,-0.0173,0.2135,0.155213,36.686,-460.15023,-460.13992,-460.138976,-460.186133,9
76448,CC1N(C)C1(C)CC=O,3.3678,83.91,-0.2205,-0.0171,0.2034,0.19013,38.874,-404.332909,-404.321904,-404.32096,-404.369559,9
76449,OC1C(O)C1(O)CC=O,2.1559,64.78,-0.2457,-0.0272,0.2185,0.132798,34.063,-496.075017,-496.065667,-496.064723,-496.109963,9
76450,CC1C(C)C1(C=O)C#C,2.0865,84.51,-0.248,-0.0294,0.2186,0.155566,36.991,-385.862894,-385.852852,-385.851908,-385.897167,9
76451,CC1C(C)C1(C=O)C#N,3.1663,78.87,-0.2715,-0.048,0.2235,0.145434,34.784,-401.96962,-401.959974,-401.95903,-402.003683,9
76452,CC1C(O)C1(C=O)C#C,2.3694,77.74,-0.2409,-0.0418,0.1992,0.132362,34.997,-421.791296,-421.781931,-421.780987,-421.82486,9
76453,CC1C(O)C1(C=O)C#N,2.6872,72.26,-0.2701,-0.0598,0.2103,0.122162,32.841,-437.896966,-437.887981,-437.887036,-437.930334,9
76454,CC1N(C)C1(C=O)C#C,1.26,81.83,-0.2362,-0.0415,0.1947,0.143348,36.203,-401.890809,-401.880884,-401.87994,-401.925007,9
76455,CC1N(C)C1(C=O)C#N,3.4294,76.17,-0.2579,-0.0607,0.1973,0.1331,34.099,-417.996277,-417.986718,-417.985774,-418.03029,9
76456,OC1C(O)C1(C=O)C#C,2.0406,71.02,-0.2494,-0.0518,0.1976,0.108875,33.498,-457.715007,-457.706092,-457.705148,-457.748097,9
76457,OC1C(O)C1(C=O)C#N,1.7096,65.61,-0.279,-0.0704,0.2086,0.098605,31.383,-473.819681,-473.811109,-473.810165,-473.852638,9
76458,CC1C(C)C1(C=O)C=O,3.4082,78.53,-0.2445,-0.0333,0.2112,0.15594,35.519,-423.044653,-423.034747,-423.033803,-423.079179,9
76459,CC1C(O)C1(C=O)C=O,2.9699,71.63,-0.2454,-0.0322,0.2132,0.132564,34.121,-458.968207,-458.958619,-458.957675,-459.002645,9
76460,CC1N(C)C1(C=O)C=O,2.8,75.52,-0.2386,-0.0469,0.1917,0.143848,34.803,-439.0735,-439.063722,-439.062778,-439.107864,9
76461,OC1C(O)C1(C=O)C=O,1.5392,65.48,-0.2635,-0.0581,0.2054,0.108885,32.273,-494.898321,-494.889396,-494.888452,-494.931827,9
76462,CC1C(C)C11C2CC1C2,0.054,90.72,-0.2512,0.0823,0.3335,0.205892,35.006,-351.091095,-351.082198,-351.081254,-351.124245,9
76463,CC1C(C)C11C2CC1O2,1.9197,83.32,-0.2277,0.0784,0.3061,0.181122,34.064,-387.000875,-386.991978,-386.991034,-387.034259,9
76464,CC1C(O)C11C2CC1C2,1.4133,83.44,-0.2404,0.0655,0.3059,0.182293,33.755,-387.013209,-387.004537,-387.003593,-387.046245,9
76465,CC1C(O)C11C2CC1O2,1.3443,76.0,-0.2345,0.0679,0.3024,0.157856,32.591,-422.923625,-422.915135,-422.914191,-422.956578,9
76466,CC1C(O)C11C2CN1C2,1.6524,79.86,-0.2344,0.0564,0.2908,0.170603,32.974,-403.039067,-403.030535,-403.029591,-403.071958,9
76467,CC1N(C)C11C2CC1O2,2.4699,79.98,-0.2204,0.0794,0.2998,0.169304,33.248,-403.036423,-403.027721,-403.026776,-403.069501,9
76468,OC1C(O)C11C2CC1C2,1.6244,76.46,-0.2246,0.0509,0.2756,0.159274,31.934,-422.934483,-422.926416,-422.925472,-422.966899,9
76469,OC1C(O)C11C2CC1O2,1.8665,69.08,-0.2225,0.0431,0.2656,0.134613,30.885,-458.842495,-458.834538,-458.833594,-458.874926,9
76470,OC1C(O)C11C2CN1C2,1.6755,72.82,-0.2322,0.0396,0.2718,0.147489,31.214,-438.959598,-438.951625,-438.950681,-438.991951,9
76471,CC1C(C)C11CC(=N)O1,2.9893,81.86,-0.2429,0.0305,0.2734,0.16947,34.784,-403.141147,-403.131817,-403.130873,-403.175204,9
76472,CC1C(C)C11CC(=O)C1,2.9905,83.93,-0.2396,-0.0183,0.2213,0.179939,35.978,-387.092631,-387.082996,-387.082052,-387.127405,9
76473,CC1C(C)C11CC(=O)N1,3.9524,81.09,-0.2327,0.0391,0.2717,0.169359,35.455,-403.161991,-403.152427,-403.151483,-403.196414,9
76474,CC1C(C)C11CC(=O)O1,4.3381,76.53,-0.2645,0.0129,0.2774,0.157452,33.767,-423.045823,-423.036673,-423.035729,-423.079737,9
76475,CC1C(O)C11CC(=N)O1,3.8456,74.76,-0.2459,0.03,0.2758,0.146032,33.382,-439.062808,-439.053893,-439.052949,-439.096374,9
76476,CC1C(O)C11CC(=O)C1,4.0641,76.88,-0.2393,-0.0174,0.222,0.156519,34.596,-423.016248,-423.006988,-423.006044,-423.050513,9
76477,CC1C(O)C11CC(=O)N1,4.9593,74.02,-0.2358,0.038,0.2738,0.145818,34.088,-439.084211,-439.075,-439.074056,-439.118292,9
76478,CC1C(O)C11CC(=O)O1,4.931,69.48,-0.2666,0.0119,0.2785,0.134021,32.356,-458.967541,-458.958805,-458.957861,-459.00097,9
76479,CC1N(C)C11CC(=O)C1,2.8781,80.8,-0.227,-0.0222,0.2048,0.167948,35.218,-403.127086,-403.117618,-403.116674,-403.161541,9
76480,OC1C(O)C11CC(=N)O1,3.7505,67.43,-0.2404,0.026,0.2663,0.122655,31.778,-474.981544,-474.973084,-474.97214,-475.014715,9
76481,OC1C(O)C11CC(=O)C1,4.0794,69.78,-0.2398,-0.0205,0.2193,0.1333,32.885,-458.937709,-458.928969,-458.928025,-458.971487,9
76482,OC1C(O)C11CC(=O)N1,4.7888,66.68,-0.232,0.0307,0.2627,0.122544,32.443,-475.003583,-474.994874,-474.99393,-475.037071,9
76483,OC1C(O)C11CC(=O)O1,4.7379,62.24,-0.2526,0.0074,0.26,0.110643,30.747,-494.886223,-494.877943,-494.876999,-494.91926,9
76484,CC1C(C)C11CC(C)C1,0.1028,94.18,-0.2456,0.085,0.3306,0.227473,39.353,-352.345858,-352.335419,-352.334475,-352.381226,9
76485,CC1C(C)C11CC(C)O1,1.5101,86.8,-0.2157,0.078,0.2937,0.20359,37.839,-388.272952,-388.262799,-388.261855,-388.308019,9
76486,CC1C(C)C11CC(O)C1,1.5244,86.55,-0.2515,0.0772,0.3287,0.204132,38.077,-388.27058,-388.260524,-388.25958,-388.305315,9
76487,CC1C(O)C11CC(C)C1,1.4283,86.98,-0.2397,0.0676,0.3073,0.204093,37.975,-388.26938,-388.259309,-388.258365,-388.304262,9
76488,CC1C(O)C11CC(C)O1,1.3315,79.67,-0.2194,0.0635,0.2829,0.180113,36.492,-424.195605,-424.185802,-424.184858,-424.230282,9
76489,CC1C(O)C11CC(O)C1,2.6754,79.49,-0.2434,0.069,0.3124,0.180756,36.681,-424.194379,-424.184697,-424.183753,-424.228686,9
76490,CC1CC2(C1)C(O)C2O,1.6174,79.79,-0.225,0.0543,0.2793,0.181156,36.121,-424.191076,-424.181622,-424.180678,-424.225334,9
76491,CC1CC2(O1)C(O)C2O,1.6241,72.26,-0.2149,0.041,0.2559,0.156796,34.89,-460.115071,-460.10573,-460.104786,-460.149357,9
76492,CC1N(C)C11CC(O)C1,1.9783,83.33,-0.2173,0.0749,0.2922,0.192151,37.324,-404.304986,-404.295077,-404.294132,-404.339596,9
76493,CN1CC2(C1)C(O)C2O,1.494,77.02,-0.2064,0.0503,0.2567,0.169338,35.129,-440.222034,-440.212658,-440.211714,-440.256129,9
76494,OC1C(O)C11CC(O)C1,3.0465,72.29,-0.2312,0.0507,0.2819,0.157628,34.928,-460.115791,-460.106648,-460.105704,-460.149612,9
76495,CC1C(C)C11CC2CC12,0.2406,90.14,-0.2331,0.0876,0.3207,0.205403,35.919,-351.11731,-351.108104,-351.10716,-351.150796,9
76496,CC1C(C)C11CC2NC12,1.556,86.9,-0.2198,0.0862,0.306,0.193935,35.186,-367.154342,-367.145249,-367.144305,-367.187801,9
76497,CC1C(C)C11CC2OC12,1.9139,82.75,-0.2433,0.0831,0.3263,0.181181,34.442,-387.038373,-387.029374,-387.02843,-387.071807,9
76498,CC1C(C)C11CN2CC12,1.7477,86.34,-0.2209,0.0789,0.2998,0.193832,34.981,-367.154264,-367.145184,-367.14424,-367.187718,9
76499,CC1C(C)C11OC2CC12,1.4198,83.17,-0.2214,0.075,0.2964,0.181001,34.595,-387.034224,-387.025117,-387.024173,-387.067871,9
76500,CC1C(O)C11CC2CC12,1.4992,82.9,-0.2315,0.0686,0.3002,0.181993,34.534,-387.040559,-387.031696,-387.030751,-387.073716,9
76501,CC1C(O)C11CC2CN12,1.6128,79.18,-0.2285,0.0654,0.2939,0.170261,33.711,-403.08047,-403.07175,-403.070805,-403.113467,9
76502,CC1C(O)C11CC2NC12,1.5078,79.75,-0.2201,0.0721,0.2922,0.170531,33.795,-403.07785,-403.069121,-403.068176,-403.110926,9
76503,CC1C(O)C11CC2OC12,2.1374,75.65,-0.2416,0.0668,0.3084,0.157752,33.05,-422.961699,-422.953061,-422.952117,-422.994762,9
76504,CC1C(O)C11CN2CC12,2.9258,79.27,-0.221,0.0657,0.2867,0.170395,33.6,-403.07754,-403.06881,-403.067866,-403.110648,9
76505,CC1C(O)C11OC2CC12,2.6195,75.73,-0.2324,0.0593,0.2917,0.157933,32.855,-422.957255,-422.948735,-422.947791,-422.990204,9
76506,CC1N(C)C11CC2NC12,1.1631,83.57,-0.2127,0.0813,0.294,0.181914,34.441,-383.189245,-383.180273,-383.179329,-383.222588,9
76507,CC1N(C)C11CC2OC12,1.9142,79.44,-0.2218,0.082,0.3038,0.169145,33.694,-403.07251,-403.063627,-403.062682,-403.105839,9
76508,OC1C(O)C11CC2CC12,1.9221,75.68,-0.2176,0.0528,0.2703,0.158734,32.901,-422.961836,-422.953459,-422.952514,-422.99455,9
76509,OC1C(O)C11CC2CN12,1.0847,71.91,-0.2259,0.0443,0.2702,0.146958,32.095,-439.000779,-438.992505,-438.991561,-439.03341,9
76510,OC1C(O)C11CC2NC12,1.4008,72.56,-0.2241,0.0529,0.277,0.14729,32.065,-438.998754,-438.990538,-438.989594,-439.031381,9
76511,OC1C(O)C11CC2OC12,0.6523,68.01,-0.2402,0.0511,0.2913,0.134486,31.397,-458.884509,-458.876358,-458.875414,-458.917133,9
76512,OC1C(O)C11CN2CC12,2.5451,72.01,-0.2161,0.0454,0.2615,0.147182,31.931,-438.997807,-438.989574,-438.98863,-439.030458,9
76513,OC1C(O)C11OC2CC12,3.0274,68.39,-0.2243,0.0437,0.268,0.134665,31.114,-458.876034,-458.868072,-458.867128,-458.908357,9
76514,CC1C(C)C11CC=CC1,0.1861,90.85,-0.229,0.034,0.2631,0.205908,35.897,-351.162129,-351.152798,-351.151853,-351.196413,9
76515,CC1C(C)C11CN=CO1,2.0157,79.34,-0.2302,0.0267,0.2568,0.17084,33.311,-403.154669,-403.145719,-403.144775,-403.188348,9
76516,CC1C(O)C11CC=CC1,1.3981,83.68,-0.2297,0.0345,0.2642,0.182374,34.602,-387.087033,-387.078017,-387.077073,-387.120715,9
76517,CC1C(O)C11CN=CO1,3.0767,72.25,-0.2327,0.0258,0.2586,0.147383,31.941,-439.077355,-439.068795,-439.067851,-439.110554,9
76518,OC1C(O)C11CC=CC1,1.9062,76.44,-0.227,0.0318,0.2588,0.159369,32.761,-423.009551,-423.001144,-423.0002,-423.042546,9
76519,OC1C(O)C11CN=CO1,3.2432,65.1,-0.2311,0.022,0.2531,0.124069,30.29,-474.997239,-474.989168,-474.988224,-475.029978,9
76520,CC1C(C)C11CCC1=O,3.0545,85.28,-0.2303,-0.013,0.2173,0.180818,35.621,-387.099492,-387.089842,-387.088898,-387.134033,9
76521,CC1C(C)C11CNC1=O,3.6755,81.07,-0.2412,0.0377,0.2789,0.16999,34.978,-403.164593,-403.154837,-403.153893,-403.200287,9
76522,CC1C(C)C11COC1=N,2.8568,81.64,-0.2511,0.0292,0.2803,0.170265,34.357,-403.141309,-403.132035,-403.131091,-403.175241,9
76523,CC1C(C)C11COC1=O,4.5773,76.49,-0.2641,0.0122,0.2762,0.158404,33.233,-423.046464,-423.037365,-423.036421,-423.080321,9
76524,CC1C(C)C11NCC1=O,2.6974,81.81,-0.2281,-0.019,0.2091,0.169408,34.927,-403.135071,-403.125479,-403.124535,-403.169649,9
76525,CC1C(C)C11OCC1=O,1.6586,78.51,-0.2424,-0.0265,0.2159,0.156633,34.089,-423.014765,-423.005284,-423.00434,-423.049273,9
76526,CC1C(O)C11CCC1=O,2.9702,78.0,-0.2321,-0.0155,0.2165,0.157237,34.316,-423.021782,-423.012447,-423.011502,-423.056001,9
76527,CC1C(O)C11CNC1=O,3.3211,73.9,-0.2417,0.0339,0.2755,0.146652,33.577,-439.086914,-439.077655,-439.076711,-439.121003,9
76528,CC1C(O)C11COC1=N,3.047,74.43,-0.2532,0.0266,0.2799,0.14667,33.046,-439.06373,-439.054752,-439.053808,-439.097419,9
76529,CC1C(O)C11COC1=O,4.9045,69.36,-0.2631,0.0095,0.2726,0.134854,31.89,-458.968338,-458.959571,-458.958627,-459.001869,9
76530,CC1C(O)C11NCC1=O,2.7936,74.56,-0.2268,-0.0212,0.2056,0.145799,33.616,-439.057706,-439.048437,-439.047493,-439.09187,9
76531,CC1C(O)C11OCC1=O,1.3971,71.32,-0.2475,-0.0353,0.2122,0.133356,32.449,-458.936426,-458.927511,-458.926567,-458.970222,9
76532,CC1N(C)C11CCC1=O,3.9709,82.13,-0.2212,-0.0229,0.1984,0.168687,34.894,-403.12834,-403.118845,-403.117901,-403.162661,9
76533,CC1N(C)C11CNC1=O,4.716,77.9,-0.2247,0.0257,0.2504,0.157904,34.259,-419.194061,-419.184579,-419.183635,-419.228312,9
76534,CC1N(C)C11COC1=N,3.6584,78.66,-0.2359,0.0181,0.2541,0.157987,33.666,-419.170778,-419.161582,-419.160638,-419.204667,9
76535,CC1N(C)C11COC1=O,5.175,73.4,-0.2425,0.0006,0.2431,0.146216,32.528,-439.075358,-439.066378,-439.065434,-439.109069,9
76536,OC1C(O)C11CCC1=O,2.9136,71.24,-0.2298,-0.0178,0.212,0.134124,32.506,-458.943027,-458.934259,-458.933315,-458.976719,9
76537,OC1C(O)C11CNC1=O,3.2374,66.82,-0.2382,0.0306,0.2688,0.123306,31.9,-475.007209,-474.9984,-474.997456,-475.041063,9
76538,OC1C(O)C11COC1=N,3.0335,67.35,-0.2465,0.0234,0.2699,0.123495,31.286,-474.983653,-474.975219,-474.974275,-475.01685,9
76539,OC1C(O)C11COC1=O,4.7952,62.4,-0.255,0.006,0.2609,0.111548,30.189,-494.887994,-494.879718,-494.878774,-494.921144,9
76540,OC1C(O)C11NCC1=O,2.3717,67.77,-0.2252,-0.0239,0.2013,0.122826,31.615,-474.975592,-474.967069,-474.966125,-475.008906,9
76541,OC1C(O)C11OCC1=O,1.8598,64.39,-0.2422,-0.0389,0.2033,0.110194,30.624,-494.855392,-494.847074,-494.84613,-494.888539,9
76542,CC1C(C)C11CCC1C,0.0532,93.41,-0.2459,0.085,0.3309,0.227719,39.288,-352.345339,-352.334931,-352.333986,-352.380378,9
76543,CC1C(C)C11CCC1O,1.4983,86.19,-0.2427,0.0757,0.3184,0.204399,37.97,-388.272493,-388.262395,-388.261451,-388.307196,9
76544,CC1C(C)C11COC1C,1.899,86.0,-0.2364,0.0751,0.3115,0.203888,37.581,-388.268111,-388.257951,-388.257007,-388.302984,9
76545,CC1C(C)C11OCC1C,1.5746,86.29,-0.2188,0.0759,0.2947,0.203765,37.678,-388.268234,-388.257921,-388.256977,-388.303612,9
76546,CC1C(C)C11OCC1O,2.2279,79.7,-0.2218,0.0631,0.2849,0.180179,36.52,-424.190872,-424.180807,-424.179863,-424.225885,9
76547,CC1C(O)C11CCC1C,1.3634,85.98,-0.2401,0.0673,0.3074,0.204128,37.944,-388.26826,-388.258105,-388.25716,-388.303765,9
76548,CC1C(O)C11CCC1O,1.2794,78.92,-0.2415,0.0634,0.305,0.180946,36.611,-424.195179,-424.185424,-424.18448,-424.229559,9
76549,CC1C(O)C11COC1C,3.0152,78.85,-0.2367,0.0638,0.3005,0.180465,36.195,-424.190953,-424.181165,-424.180221,-424.225432,9
76550,CC1C(O)C11OCC1C,2.8285,78.82,-0.2305,0.0601,0.2906,0.180713,35.94,-424.191247,-424.181502,-424.180558,-424.225926,9
76551,CC1C(O)C11OCC1O,3.5067,72.29,-0.2341,0.053,0.2871,0.156856,34.92,-460.113249,-460.103646,-460.102702,-460.147945,9
76552,CC1CCC11C(O)C1O,1.6477,78.91,-0.2236,0.0503,0.2739,0.181155,36.202,-424.18883,-424.179329,-424.178385,-424.222988,9
76553,CC1COC11C(O)C1O,1.8268,71.37,-0.2167,0.0361,0.2528,0.157184,34.681,-460.108406,-460.099085,-460.098141,-460.142548,9
76554,CC1N(C)C11CCC1O,1.2235,83.15,-0.2139,0.0715,0.2855,0.192444,37.231,-404.307021,-404.297059,-404.296115,-404.341494,9
76555,CC1N(C)C11COC1C,1.8923,82.89,-0.2246,0.074,0.2986,0.191857,36.848,-404.303384,-404.293348,-404.292404,-404.338097,9
76556,CC1OCC11C(O)C1O,2.9722,71.6,-0.2324,0.0416,0.274,0.157281,34.487,-460.110504,-460.101237,-460.100292,-460.144526,9
76557,OC1C(O)C11CCC1O,2.0839,71.74,-0.2254,0.0492,0.2746,0.157753,34.915,-460.116695,-460.107445,-460.106501,-460.150691,9
76558,OC1C(O)C11NCC1O,1.4969,67.97,-0.2286,0.0519,0.2805,0.147244,33.145,-476.160602,-476.151895,-476.150951,-476.194054,9
76559,OC1C(O)C11OCC1O,2.2737,64.51,-0.2329,0.0355,0.2684,0.134246,32.704,-496.034537,-496.025812,-496.024868,-496.067955,9
76560,CC1C(C)C11CCC=C1,0.2904,93.04,-0.2112,0.0329,0.244,0.205955,36.085,-351.164339,-351.154855,-351.153911,-351.198762,9
76561,CC1C(C)C11COC=N1,1.551,80.48,-0.2234,0.0248,0.2482,0.171106,33.228,-403.155792,-403.146875,-403.145931,-403.189395,9
76562,CC1C(C)C11OCC=C1,1.2039,86.72,-0.2042,0.0186,0.2229,0.181561,34.673,-387.085206,-387.075942,-387.074998,-387.119185,9
76563,CC1C(O)C11CCC=C1,1.3073,85.66,-0.2142,0.0301,0.2444,0.18256,34.709,-387.088264,-387.079178,-387.078234,-387.122058,9
76564,CC1C(O)C11COC=N1,1.9632,73.18,-0.2259,0.0229,0.2488,0.147677,31.849,-439.079647,-439.071105,-439.07016,-439.112797,9
76565,CC1C(O)C11OCC=C1,2.6334,79.07,-0.2144,0.0094,0.2238,0.158389,33.013,-423.008666,-422.999904,-422.99896,-423.042125,9
76566,OC1C(O)C11CCC=C1,1.7921,78.36,-0.2102,0.0269,0.2371,0.15945,32.935,-423.010381,-423.001836,-423.000892,-423.043679,9
76567,OC1C(O)C11COC=N1,2.2318,65.94,-0.223,0.0192,0.2423,0.124449,30.139,-475.000685,-474.992667,-474.991723,-475.033317,9
76568,OC1C(O)C11OCC=C1,3.0028,71.9,-0.21,0.0052,0.2152,0.135276,31.163,-458.92866,-458.92055,-458.919606,-458.961283,9
76569,CC1C(C)C11CCCC1,0.0368,92.87,-0.2469,0.0845,0.3314,0.229976,37.437,-352.369342,-352.359655,-352.358711,-352.403825,9
76570,CC1C(C)C11CCCO1,1.3293,86.12,-0.2184,0.0845,0.3029,0.205723,36.079,-388.291667,-388.282087,-388.281143,-388.326408,9
76571,CC1C(C)C11CCOC1,1.5987,85.61,-0.2444,0.0831,0.3275,0.20613,35.757,-388.287628,-388.278125,-388.277181,-388.322146,9
76572,CC1C(C)C11COCO1,1.533,78.65,-0.2357,0.0751,0.3109,0.181865,34.355,-424.212839,-424.203486,-424.202542,-424.247431,9
76573,CC1C(O)C11CCCC1,1.2162,85.77,-0.2436,0.0745,0.3181,0.206396,36.157,-388.294471,-388.285062,-388.284117,-388.328683,9
76574,CC1C(O)C11CCCO1,0.8897,78.85,-0.2247,0.0709,0.2956,0.18239,34.681,-424.215847,-424.206658,-424.205714,-424.249842,9
76575,CC1C(O)C11CCOC1,2.356,78.54,-0.2431,0.0674,0.3105,0.182619,34.418,-424.212079,-424.20292,-424.201976,-424.246224,9
76576,CC1C(O)C11COCO1,2.3062,71.53,-0.2395,0.0614,0.3009,0.158436,33.0,-460.136616,-460.127624,-460.12668,-460.170628,9
76577,CC1N(C)C11CCOC1,2.4017,82.46,-0.2182,0.0811,0.2993,0.194088,35.042,-404.322371,-404.313034,-404.312089,-404.356475,9
76578,OC1C(O)C11CCCC1,1.7905,78.44,-0.2258,0.0564,0.2822,0.183339,34.356,-424.216826,-424.208022,-424.207078,-424.25033,9
76579,OC1C(O)C11CCCO1,1.0966,71.44,-0.2143,0.0495,0.2638,0.1592,32.992,-460.1365,-460.127849,-460.126905,-460.169949,9
76580,OC1C(O)C11CCOC1,2.1814,71.32,-0.2349,0.0497,0.2846,0.159408,32.705,-460.134029,-460.125401,-460.124456,-460.167556,9
76581,OC1C(O)C11COCO1,2.2991,64.22,-0.2284,0.0392,0.2676,0.135273,31.283,-496.056453,-496.048029,-496.047085,-496.089806,9
76582,CC1C(C#CC#C)N1C,1.1024,97.5,-0.2213,-0.0209,0.2003,0.144573,36.04,-364.729581,-364.719656,-364.718712,-364.764565,9
76583,CC1C(C#CC#N)N1C,4.5077,90.05,-0.2441,-0.0472,0.1968,0.134475,33.696,-380.829776,-380.820263,-380.819319,-380.86461,9
76584,CC1C(C)C1C#CC#C,1.6042,100.71,-0.2256,-0.0103,0.2153,0.156558,36.9,-348.699275,-348.68919,-348.688246,-348.734443,9
76585,CC1C(C)C1C#CC#N,5.8385,93.15,-0.2597,-0.0363,0.2234,0.146485,34.537,-364.800875,-364.791208,-364.790263,-364.835901,9
76586,CC1C(O)C1C#CC#C,1.1318,93.65,-0.2302,-0.0161,0.2141,0.132716,35.699,-384.62258,-384.612656,-384.611712,-384.65781,9
76587,CC1C(O)C1C#CC#N,5.5306,86.37,-0.2576,-0.0387,0.2189,0.122917,33.171,-400.723371,-400.714055,-400.713111,-400.758031,9
76588,OC1C(O)C1C#CC#C,1.849,86.42,-0.2298,-0.0226,0.2071,0.109656,33.777,-420.544896,-420.535724,-420.53478,-420.579132,9
76589,OC1C(O)C1C#CC#N,6.8117,79.12,-0.2533,-0.0389,0.2143,0.099401,31.611,-436.6417,-436.63282,-436.631876,-436.675984,9
76590,CC1C(C#CC=O)N1C,2.791,87.87,-0.2367,-0.0631,0.1736,0.144741,34.666,-401.89623,-401.886199,-401.885254,-401.93212,9
76591,CC1C(C)C1C#CC=O,4.7144,91.34,-0.2565,-0.0537,0.2029,0.156595,35.558,-385.866243,-385.856011,-385.855067,-385.902413,9
76592,CC1C(O)C1C#CC=O,3.917,84.54,-0.2544,-0.0569,0.1975,0.133004,34.23,-421.789058,-421.779138,-421.778194,-421.82497,9
76593,OC1C(O)C1C#CC=O,5.6477,77.19,-0.2485,-0.0551,0.1934,0.109571,32.632,-457.707478,-457.69803,-457.697086,-457.742898,9
76594,CC1C(C)C1C(=O)C#C,2.5928,86.07,-0.256,-0.0548,0.2013,0.156497,36.095,-385.86447,-385.8546,-385.853656,-385.899269,9
76595,CC1C(C)C1C(=O)C#N,4.564,80.38,-0.2847,-0.0808,0.2038,0.145897,34.304,-401.966273,-401.956695,-401.955751,-402.000941,9
76596,CC1C(C)N1C(=N)C#N,3.4332,80.3,-0.2501,-0.048,0.2021,0.146541,34.22,-398.121051,-398.111517,-398.110573,-398.155521,9
76597,CC1C(C)N1C(=O)C#C,3.7102,80.85,-0.25,-0.0343,0.2157,0.144646,35.222,-401.916315,-401.906521,-401.905577,-401.950995,9
76598,CC1C(C)N1C(=O)C#N,5.2023,75.58,-0.2748,-0.0583,0.2165,0.134106,33.403,-418.018792,-418.009285,-418.008341,-418.053378,9
76599,CC1C(N1C)C(=O)C#C,3.315,81.3,-0.2368,-0.0546,0.1822,0.144088,35.435,-401.896641,-401.886704,-401.88576,-401.931767,9
76600,CC1C(N1C)C(=O)C#N,5.2144,76.46,-0.2568,-0.0813,0.1755,0.133549,33.655,-417.998031,-417.98842,-417.987476,-418.03291,9
76601,CC1C(O)C1C(=O)C#C,3.3249,79.64,-0.2473,-0.0669,0.1804,0.133155,34.099,-421.792499,-421.783274,-421.782329,-421.826571,9
76602,CC1C(O)C1C(=O)C#N,3.9158,74.03,-0.2688,-0.0914,0.1774,0.122409,32.525,-437.892581,-437.883603,-437.882659,-437.926507,9
76603,OC1C(O)C1C(=O)C#C,3.4687,73.32,-0.247,-0.0757,0.1714,0.109563,32.618,-457.715888,-457.707156,-457.706212,-457.749354,9
76604,OC1C(O)C1C(=O)C#N,3.0168,67.58,-0.2704,-0.1002,0.1702,0.098685,31.112,-473.814737,-473.806151,-473.805207,-473.848316,9
76605,CC1C(C)C1C(=O)C=O,1.8957,78.88,-0.244,-0.0887,0.1553,0.156698,34.954,-423.042095,-423.032349,-423.031405,-423.076969,9
76606,CC1C(C)N1C(=N)C=O,3.6484,79.4,-0.2394,-0.0703,0.1691,0.157216,34.88,-419.195026,-419.185292,-419.184348,-419.229812,9
76607,CC1C(C)N1C(=O)C=O,2.753,75.04,-0.2468,-0.0757,0.1711,0.144807,34.171,-439.094657,-439.084968,-439.084024,-439.129353,9
76608,CC1C(N1C)C(=O)C=O,2.6123,75.77,-0.2367,-0.0854,0.1513,0.144021,34.537,-439.070423,-439.060537,-439.059593,-439.105656,9
76609,CC1C(O)C1C(=O)C=O,1.6604,72.38,-0.252,-0.0987,0.1533,0.133245,33.13,-458.969322,-458.960171,-458.959227,-459.003508,9
76610,OC1C(O)C1C(=O)C=O,1.154,65.57,-0.2578,-0.1024,0.1554,0.109887,31.291,-494.892554,-494.883916,-494.882972,-494.926285,9
76611,CC(C)(C)C1C(O)C1O,1.9296,81.58,-0.228,0.0479,0.2758,0.203214,40.445,-425.402539,-425.392069,-425.391125,-425.437279,9
76612,CC(C)(O)C1C(O)C1O,1.6966,73.98,-0.2461,0.0557,0.3017,0.180685,37.805,-461.346505,-461.336846,-461.335901,-461.380247,9
76613,CC1C(C)C1C(C)(C)C,0.1065,95.99,-0.2554,0.0674,0.3227,0.250107,43.491,-353.550893,-353.539554,-353.53861,-353.586657,9
76614,CC1C(C)C1C(C)(C)O,1.5135,89.41,-0.248,0.0597,0.3077,0.22575,42.766,-389.487599,-389.476265,-389.475321,-389.523146,9
76615,CC1C(N1C)C(C)(C)C,1.0913,93.44,-0.2187,0.0834,0.3021,0.237291,43.081,-369.600204,-369.588731,-369.587787,-369.636072,9
76616,CC1C(N1C)C(C)(C)O,2.554,86.44,-0.2305,0.0825,0.3129,0.214206,41.354,-405.534947,-405.523963,-405.523019,-405.570202,9
76617,CC1C(O)C1C(C)(C)C,1.4505,88.88,-0.2452,0.0617,0.3069,0.226642,42.082,-389.478023,-389.467123,-389.466178,-389.513065,9
76618,CC1C(O)C1C(C)(C)O,3.0993,81.93,-0.2204,0.0495,0.27,0.202811,40.761,-425.415756,-425.405062,-425.404118,-425.450837,9
76619,CC1(CC1)C1C(O)C1O,1.9966,78.28,-0.2287,0.0515,0.2802,0.181259,36.59,-424.183254,-424.173815,-424.172871,-424.217265,9
76620,CC1(CN1)C1C(O)C1O,3.0747,74.48,-0.2272,0.0693,0.2965,0.170818,34.334,-440.2384,-440.229671,-440.228727,-440.271535,9
76621,CC1(CO1)C1C(O)C1O,3.0327,70.74,-0.2368,0.0702,0.307,0.157754,34.107,-460.118897,-460.1101,-460.109156,-460.152186,9
76622,CC1C(C)C1C1(C)CC1,0.1895,92.45,-0.2438,0.0789,0.3227,0.228016,39.755,-352.333521,-352.323203,-352.322259,-352.368347,9
76623,CC1C(C)C1C1(C)CO1,1.9613,85.16,-0.2523,0.075,0.3273,0.203925,38.104,-388.260559,-388.250491,-388.249547,-388.295634,9
76624,CC1C(C)C1C1(O)CC1,1.2633,86.34,-0.2359,0.0685,0.3044,0.204411,38.482,-388.261619,-388.251652,-388.250708,-388.296226,9
76625,CC1C(C)N1C1(C)CC1,1.0863,89.8,-0.1996,0.0794,0.279,0.21548,39.315,-368.368195,-368.35801,-368.357066,-368.402651,9
76626,CC1C(N1C)C1(C)CC1,1.0498,90.93,-0.2164,0.0917,0.3081,0.215451,39.214,-368.377623,-368.367226,-368.366281,-368.412801,9
76627,CC1C(N1C)C1(C)CN1,2.7142,86.7,-0.2222,0.0845,0.3067,0.204534,38.134,-384.424245,-384.414011,-384.413067,-384.459091,9
76628,CC1C(N1C)C1(C)CO1,2.4058,83.36,-0.2229,0.0875,0.3104,0.191394,37.55,-404.304236,-404.294063,-404.293119,-404.3392,9
76629,CC1C(N1C)C1(O)CC1,2.4781,84.16,-0.2208,0.0861,0.3068,0.192198,37.584,-404.3071,-404.297197,-404.296253,-404.341593,9
76630,CC1C(O)C1C1(C)CC1,1.3203,85.28,-0.2434,0.0631,0.3065,0.204176,38.578,-388.257838,-388.247663,-388.246719,-388.292898,9
76631,CC1C(O)C1C1(C)CO1,2.8365,78.2,-0.2484,0.0614,0.3098,0.180435,36.732,-424.185691,-424.176019,-424.175075,-424.220007,9
76632,CC1C(O)C1C1(O)CC1,2.5625,78.25,-0.2371,0.0619,0.2989,0.181394,36.426,-424.188443,-424.179173,-424.178229,-424.222222,9
76633,OC1C(O)C1C1(O)CC1,2.653,70.85,-0.2339,0.0419,0.2757,0.157746,35.299,-460.110978,-460.101911,-460.100967,-460.144444,9
76634,CC1C(C)C1C1CCC1,0.1521,93.54,-0.2514,0.0795,0.3309,0.228945,37.982,-352.338622,-352.328518,-352.327574,-352.3741,9
76635,CC1C(C)C1C1CCO1,1.6047,86.58,-0.2366,0.0817,0.3184,0.205173,36.271,-388.261657,-388.251729,-388.250785,-388.297251,9
76636,CC1C(C)C1C1COC1,2.124,85.66,-0.2404,0.0746,0.3149,0.205191,36.168,-388.256702,-388.246751,-388.245807,-388.292339,9
76637,CC1C(C)N1C1CCC1,1.2642,90.48,-0.2104,0.0767,0.2872,0.216598,37.372,-368.376192,-368.366167,-368.365222,-368.411663,9
76638,CC1C(C)N1C1COC1,2.9832,82.68,-0.2217,0.0712,0.2928,0.19276,35.574,-404.29304,-404.283109,-404.282164,-404.32906,9
76639,CC1C(C2CCC2)N1C,1.3349,90.3,-0.21,0.0759,0.2859,0.216982,37.155,-368.371055,-368.361061,-368.360116,-368.406475,9
76640,CC1C(C2CCO2)N1C,1.4883,83.26,-0.2151,0.0715,0.2866,0.19314,35.473,-404.292509,-404.282682,-404.281738,-404.328142,9
76641,CC1C(C2COC2)N1C,2.0072,82.45,-0.2192,0.0712,0.2903,0.193092,35.388,-404.288579,-404.278677,-404.277733,-404.32446,9
76642,CC1C(O)C1C1CCC1,1.1832,86.3,-0.2412,0.0675,0.3087,0.205521,36.564,-388.263036,-388.253314,-388.25237,-388.298058,9
76643,CC1C(O)C1C1CCO1,2.9003,78.35,-0.2233,0.0609,0.2842,0.182652,34.025,-424.188124,-424.179009,-424.178065,-424.222538,9
76644,CC1C(O)C1C1COC1,3.2899,78.59,-0.2377,0.0647,0.3023,0.181625,34.791,-424.181247,-424.171592,-424.170648,-424.217022,9
76645,OC1C(O)C1C1CCC1,1.9897,79.26,-0.2287,0.053,0.2818,0.182322,34.81,-424.184981,-424.175802,-424.174858,-424.219634,9
76646,OC1C(O)C1C1CCO1,1.5204,72.07,-0.2285,0.0498,0.2782,0.158469,33.118,-460.1069,-460.097895,-460.096951,-460.141588,9
76647,OC1C(O)C1C1COC1,3.5156,71.44,-0.2378,0.0457,0.2836,0.158468,33.01,-460.103184,-460.094103,-460.093159,-460.138471,9
76648,CC(=O)CC1C(O)C1O,3.0162,72.61,-0.2372,-0.0057,0.2315,0.156012,35.968,-460.155299,-460.145237,-460.144292,-460.191791,9
76649,CC(=O)NC1C(O)C1O,2.9071,68.88,-0.2393,0.0111,0.2504,0.146572,34.004,-476.23218,-476.222865,-476.22192,-476.267119,9
76650,CC(=O)OC1C(O)C1O,2.6057,65.0,-0.244,0.0074,0.2514,0.132915,33.895,-496.099812,-496.090239,-496.089295,-496.135196,9
76651,CC1C(C)C1CC(C)=O,2.4932,86.34,-0.2393,-0.0064,0.2329,0.20247,39.317,-388.307324,-388.296227,-388.295283,-388.345208,9
76652,CC1C(C)C1CC(N)=O,3.8747,82.6,-0.2339,0.039,0.2728,0.192703,38.831,-404.378144,-404.367366,-404.366421,-404.414817,9
76653,CC1C(C)C1NC(C)=O,3.3972,83.51,-0.2358,0.0331,0.2688,0.192122,38.545,-404.377767,-404.366884,-404.36594,-404.414683,9
76654,CC1C(C)C1NC(N)=O,3.6725,79.64,-0.2329,0.054,0.287,0.181641,38.278,-420.43911,-420.428537,-420.427593,-420.474943,9
76655,CC1C(C)C1OC(C)=O,1.9331,79.96,-0.2585,0.0167,0.2752,0.179527,37.221,-424.256732,-424.246083,-424.245139,-424.293677,9
76656,CC1C(C)C1OC(N)=O,2.3452,75.68,-0.2548,0.0559,0.3107,0.169335,36.762,-440.320905,-440.310671,-440.309727,-440.356804,9
76657,CC1C(C)N1CC(C)=O,2.9232,83.36,-0.2232,-0.0061,0.2171,0.190597,38.493,-404.341108,-404.330241,-404.329297,-404.378227,9
76658,CC1C(C)N1CC(N)=O,3.8476,79.98,-0.2236,0.0436,0.2672,0.181048,37.7,-420.417132,-420.406732,-420.405787,-420.45335,9
76659,CC1C(CC(C)=O)N1C,2.6784,83.32,-0.2238,-0.0113,0.2124,0.190929,38.324,-404.336538,-404.325766,-404.324822,-404.373244,9
76660,CC1C(CC(N)=O)N1C,2.857,79.31,-0.2267,0.034,0.2607,0.180984,37.86,-420.410491,-420.399994,-420.39905,-420.446576,9
76661,CC1C([NH3+])C1CC([O-])=O,6.4649,75.09,-0.2381,0.0345,0.2726,0.171718,34.565,-440.304862,-440.295622,-440.294678,-440.338962,9
76662,CC1C(O)C1CC(C)=O,3.7567,79.53,-0.2293,-0.0019,0.2275,0.179739,37.621,-424.231523,-424.22106,-424.220116,-424.267724,9
76663,CC1C(O)C1CC(N)=O,5.1135,75.68,-0.2272,0.0422,0.2694,0.170127,36.749,-440.306528,-440.296534,-440.295589,-440.34177,9
76664,CC1C(O)C1NC(C)=O,3.8438,77.52,-0.2285,0.0387,0.2671,0.168679,37.126,-440.303083,-440.292567,-440.291623,-440.339701,9
76665,CC1C(O)C1NC(N)=O,2.8409,73.88,-0.2221,0.0537,0.2758,0.158564,36.441,-456.362523,-456.352518,-456.351574,-456.398268,9
76666,CC1C(O)C1OC(C)=O,1.3356,72.3,-0.2488,0.0062,0.255,0.155739,35.98,-460.178684,-460.168274,-460.16733,-460.215525,9
76667,CC1C(O)C1OC(N)=O,2.2075,68.27,-0.246,0.0459,0.292,0.145587,35.599,-476.24257,-476.232548,-476.231604,-476.278537,9
76668,NC(=O)CC1C(O)C1O,5.4201,68.37,-0.2293,0.0313,0.2606,0.146861,35.081,-476.227524,-476.218069,-476.217124,-476.262259,9
76669,NC(=O)NC1C(O)C1O,2.3117,65.46,-0.231,0.044,0.275,0.13533,34.63,-492.283872,-492.27448,-492.273535,-492.318591,9
76670,NC(=O)OC1C(O)C1O,3.5196,61.12,-0.2392,0.0484,0.2876,0.122395,33.756,-512.163509,-512.154143,-512.153199,-512.198319,9
76671,NC1C([NH3+])C1CC([O-])=O,7.6459,72.03,-0.2346,0.0401,0.2747,0.161033,33.935,-456.355853,-456.346939,-456.345995,-456.38946,9
76672,[NH3+]C1C(O)C1CC([O-])=O,7.0898,67.95,-0.2468,0.0287,0.2755,0.148526,32.872,-476.234922,-476.226246,-476.225302,-476.268424,9
76673,CC1C(C)C1CC1CC1,0.1499,93.59,-0.2541,0.0819,0.336,0.228248,38.971,-352.335397,-352.324944,-352.324,-352.371569,9
76674,CC1C(C)C1CC1CO1,1.6254,86.04,-0.2541,0.0876,0.3417,0.204507,37.125,-388.258341,-388.248239,-388.247295,-388.293888,9
76675,CC1C(C)C1CN1CC1,1.0449,90.13,-0.2283,0.0805,0.3088,0.216592,37.864,-368.368181,-368.357998,-368.357054,-368.403728,9
76676,CC1C(C)C1OC1CC1,0.9215,86.46,-0.2273,0.0838,0.3111,0.203787,37.554,-388.253097,-388.242929,-388.241985,-388.288777,9
76677,CC1C(C)N1CC1CN1,3.2944,86.26,-0.2258,0.0779,0.3037,0.205502,36.936,-384.412914,-384.402913,-384.401969,-384.448407,9
76678,CC1C(C)N1CC1CO1,2.2996,82.67,-0.2208,0.0761,0.2969,0.192277,36.455,-404.292728,-404.282699,-404.281755,-404.328359,9
76679,CC1C(CC2CC2)N1C,1.2615,90.4,-0.2106,0.0803,0.2909,0.216298,38.144,-368.367731,-368.357434,-368.35649,-368.403578,9
76680,CC1C(CC2CO2)N1C,2.7025,82.92,-0.2107,0.0842,0.2949,0.192434,36.353,-404.290572,-404.280563,-404.279619,-404.326074,9
76681,CC1C(CN2CC2)N1C,1.9576,87.72,-0.2102,0.0834,0.2936,0.204739,36.969,-384.400891,-384.390836,-384.389892,-384.436268,9
76682,CC1C(O)C1CC1CC1,1.5455,85.93,-0.2445,0.0708,0.3153,0.204934,37.532,-388.260367,-388.250334,-388.24939,-388.295674,9
76683,CC1C(O)C1CC1CO1,2.3188,79.47,-0.248,0.0684,0.3164,0.180859,35.827,-424.18374,-424.173885,-424.17294,-424.219423,9
76684,CC1C(O)C1CN1CC1,2.0527,83.01,-0.2223,0.0681,0.2904,0.193281,36.446,-404.294355,-404.284544,-404.2836,-404.329344,9
76685,CC1C(O)C1OC1CC1,1.8682,79.21,-0.2283,0.0742,0.3025,0.180671,35.857,-424.176523,-424.166885,-424.16594,-424.211432,9
76686,OC1C(O)C1CC1CC1,1.9795,79.06,-0.2303,0.0534,0.2837,0.181737,35.788,-424.182443,-424.172949,-424.172005,-424.217408,9
76687,OC1C(O)C1CC1CN1,3.6043,74.9,-0.2251,0.0464,0.2716,0.171065,34.484,-440.224606,-440.215531,-440.214587,-440.258576,9
76688,OC1C(O)C1CC1CO1,2.6562,72.0,-0.2355,0.0495,0.285,0.157745,34.036,-460.105832,-460.096578,-460.095633,-460.140811,9
76689,OC1C(O)C1CN1CC1,2.3366,75.57,-0.2239,0.0502,0.2741,0.170228,34.602,-440.21652,-440.207353,-440.206408,-440.250714,9
76690,OC1C(O)C1OC1CC1,1.7882,71.48,-0.2285,0.0614,0.2899,0.157885,33.791,-460.100585,-460.091724,-460.09078,-460.134338,9
76691,CC1C(C)C1CCC#C,0.9251,92.29,-0.2528,0.0565,0.3092,0.203409,39.575,-351.116306,-351.105513,-351.104569,-351.15257,9
76692,CC1C(C)C1CCC#N,4.3349,87.16,-0.2746,0.0368,0.3114,0.193214,37.45,-367.225509,-367.215084,-367.21414,-367.261637,9
76693,CC1C(C)C1NCC#N,2.9362,82.72,-0.2253,0.0246,0.2499,0.181825,36.929,-383.259127,-383.248884,-383.247939,-383.294785,9
76694,CC1C(C)C1OCC#C,0.8948,84.09,-0.2365,0.0307,0.2672,0.179294,37.856,-387.029386,-387.018944,-387.018,-387.065185,9
76695,CC1C(C)C1OCC#N,2.9615,79.35,-0.2538,0.0096,0.2633,0.169055,35.802,-403.1363,-403.126249,-403.125305,-403.171812,9
76696,CC1C(C)N1CCC#C,1.6048,89.27,-0.2186,0.0564,0.275,0.191358,38.8,-367.152097,-367.141434,-367.140489,-367.188345,9
76697,CC1C(C)N1CCC#N,4.4179,84.24,-0.2324,0.0365,0.2689,0.181091,36.709,-383.261169,-383.250858,-383.249913,-383.297342,9
76698,CC1C(CCC#C)N1C,1.0435,89.02,-0.2166,0.0538,0.2704,0.191399,38.756,-367.148422,-367.137759,-367.136815,-367.184567,9
76699,CC1C(CCC#N)N1C,3.4039,83.93,-0.2278,0.0335,0.2613,0.181215,36.628,-383.257063,-383.246788,-383.245844,-383.293003,9
76700,CC1C(O)C1CCC#C,2.2785,85.27,-0.2466,0.0568,0.3033,0.17993,38.199,-387.041239,-387.030775,-387.029831,-387.077229,9
76701,CC1C(O)C1CCC#N,5.6196,80.11,-0.2626,0.0397,0.3023,0.169791,36.033,-403.150993,-403.140925,-403.13998,-403.186748,9
76702,CC1C(O)C1NCC#N,5.6494,76.88,-0.2302,0.0262,0.2564,0.158281,35.419,-419.182718,-419.172778,-419.171834,-419.218349,9
76703,CC1C(O)C1OCC#C,2.3538,77.49,-0.2366,0.0156,0.2522,0.156051,36.179,-422.954444,-422.944549,-422.943605,-422.989329,9
76704,CC1C(O)C1OCC#N,5.3844,73.47,-0.2608,0.0129,0.2737,0.145161,34.596,-439.057922,-439.048048,-439.047104,-439.093449,9
76705,OC1C(O)C1CCC#C,2.7891,77.79,-0.2367,0.0449,0.2815,0.156713,36.457,-422.963389,-422.953487,-422.952543,-422.998811,9
76706,OC1C(O)C1CCC#N,6.0694,72.67,-0.2496,0.0315,0.281,0.146572,34.284,-439.072944,-439.063465,-439.062521,-439.108027,9
76707,OC1C(O)C1NCC#N,5.9925,69.4,-0.2228,0.0191,0.2419,0.135034,33.766,-455.104312,-455.094941,-455.093997,-455.139168,9
76708,OC1C(O)C1OCC#C,1.3755,70.79,-0.2358,0.0197,0.2555,0.132988,34.24,-458.876537,-458.86723,-458.866286,-458.911151,9
76709,OC1C(O)C1OCC#N,3.9775,65.72,-0.2519,-0.002,0.2499,0.122615,32.271,-474.981839,-474.972872,-474.971927,-475.01625,9
76710,CC1C(C)C1CCC=O,2.8589,87.33,-0.2449,-0.0185,0.2264,0.20328,38.349,-388.293719,-388.282898,-388.281954,-388.330887,9
76711,CC1C(C)C1CNC=O,3.4995,83.28,-0.2479,0.0332,0.2811,0.193488,37.363,-404.366527,-404.356107,-404.355163,-404.402782,9
76712,CC1C(C)C1COC=O,4.3605,80.3,-0.2713,0.0115,0.2828,0.180491,36.3,-424.237584,-424.227252,-424.226308,-424.274345,9
76713,CC1C(C)C1OCC=O,2.7272,80.08,-0.2486,-0.0285,0.2201,0.178716,36.927,-424.210475,-424.199845,-424.198901,-424.247409,9
76714,CC1C(C)N1CCC=O,2.8936,84.35,-0.2235,-0.0202,0.2033,0.191147,37.625,-404.328914,-404.318216,-404.317272,-404.365963,9
76715,CC1C(CCC=O)N1C,2.4962,84.14,-0.2202,-0.0225,0.1977,0.191227,37.555,-404.325758,-404.315072,-404.314127,-404.362676,9
76716,CC1C(CNC=O)N1C,2.8224,80.13,-0.2184,0.0283,0.2467,0.181425,36.591,-420.398535,-420.388263,-420.387319,-420.434517,9
76717,CC1C(COC=O)N1C,4.6423,77.36,-0.2312,0.0064,0.2376,0.168465,35.494,-440.268242,-440.258055,-440.257111,-440.304645,9
76718,CC1C(O)C1CCC=O,4.2996,80.36,-0.2405,-0.0138,0.2267,0.17982,36.961,-424.219066,-424.208582,-424.207638,-424.255883,9
76719,CC1C(O)C1CNC=O,5.1239,77.53,-0.2405,0.0426,0.283,0.170266,35.775,-440.292866,-440.282892,-440.281948,-440.328715,9
76720,CC1C(O)C1COC=N,5.2662,77.89,-0.2476,0.0352,0.2828,0.169653,35.85,-440.259984,-440.250007,-440.249063,-440.295395,9
76721,CC1C(O)C1COC=O,5.7679,73.08,-0.2616,0.0177,0.2792,0.157244,34.933,-460.163753,-460.153876,-460.152932,-460.199281,9
76722,CC1C(O)C1OCC=O,2.0209,72.59,-0.2443,-0.0365,0.2078,0.155144,35.598,-460.132669,-460.12234,-460.121396,-460.16942,9
76723,OC1C(O)C1CCC=O,4.7211,72.92,-0.2421,-0.0147,0.2274,0.156651,35.191,-460.14111,-460.131221,-460.130277,-460.177198,9
76724,OC1C(O)C1CNC=O,5.302,69.92,-0.2409,0.0381,0.279,0.147051,33.94,-476.215001,-476.205623,-476.204679,-476.250168,9
76725,OC1C(O)C1COC=N,4.7591,70.39,-0.244,0.0297,0.2736,0.146245,34.193,-476.181139,-476.171637,-476.170693,-476.216224,9
76726,OC1C(O)C1COC=O,4.619,65.64,-0.253,0.0135,0.2666,0.133793,33.27,-496.085053,-496.075615,-496.074671,-496.120657,9
76727,OC1C(O)C1NCC=O,1.8422,69.62,-0.2435,-0.0367,0.2068,0.1457,33.675,-476.182562,-476.17314,-476.172196,-476.218198,9
76728,OC1C(O)C1OCC=O,2.6464,65.27,-0.2441,-0.033,0.2111,0.132457,33.403,-496.056172,-496.046677,-496.045733,-496.091807,9
76729,CC12CC1(C)C(O)C2O,1.4864,79.13,-0.2404,0.0592,0.2996,0.180823,36.991,-424.204834,-424.19521,-424.194265,-424.238502,9
76730,CC12CC1(O)C(O)C2O,2.6123,72.08,-0.2224,0.0494,0.2717,0.157791,35.116,-460.130313,-460.121274,-460.12033,-460.163447,9
76731,CC12NC1(C)C(O)C2O,2.0023,75.58,-0.2384,0.052,0.2903,0.16926,36.284,-440.250322,-440.240763,-440.239819,-440.284026,9
76732,CC12OC1(C)C(O)C2O,1.813,71.62,-0.2386,0.0493,0.2878,0.156318,35.843,-460.13323,-460.123703,-460.122759,-460.166941,9
76733,CC1C(C)C2(C)CC12C,0.305,93.07,-0.2335,0.0778,0.3114,0.227084,40.324,-352.349867,-352.339384,-352.33844,-352.384188,9
76734,CC1C(C)C2(C)OC12C,1.7609,85.89,-0.2357,0.0819,0.3176,0.202623,39.059,-388.282869,-388.272464,-388.27152,-388.317322,9
76735,CC1C(C)C2(O)CC12C,1.0105,85.71,-0.2359,0.0749,0.3108,0.203514,39.169,-388.273191,-388.262926,-388.261981,-388.307388,9
76736,CC1C(C)C2(O)CC12O,1.3565,78.34,-0.2256,0.0671,0.2927,0.179942,37.918,-424.195036,-424.18511,-424.184165,-424.228898,9
76737,CC1C(O)C2(C)CC12C,1.3298,86.23,-0.2365,0.0703,0.3068,0.20362,39.032,-388.27732,-388.267022,-388.266078,-388.311641,9
76738,CC1C(O)C2(C)CC12O,1.2882,78.88,-0.2399,0.0657,0.3056,0.179893,37.945,-424.200298,-424.190241,-424.189296,-424.234431,9
76739,CC1C(O)C2(C)NC12C,2.8618,82.47,-0.2264,0.0675,0.2939,0.192822,37.705,-404.324337,-404.314467,-404.313523,-404.358241,9
76740,CC1C(O)C2(C)OC12C,2.1887,78.59,-0.2411,0.0794,0.3205,0.179742,37.281,-424.21098,-424.201064,-424.200119,-424.245055,9
76741,CC1C(O)C2(O)CC12C,0.9402,78.83,-0.2423,0.0693,0.3116,0.179991,37.883,-424.20067,-424.190674,-424.18973,-424.234695,9
76742,CC1C(O)C2(O)CC12O,1.0491,71.6,-0.2245,0.064,0.2884,0.15606,36.85,-460.120773,-460.110896,-460.109951,-460.154953,9
76743,CC1N(C)C2(C)CC12O,1.8381,82.78,-0.1967,0.0738,0.2705,0.191642,38.366,-404.305935,-404.295871,-404.294927,-404.339862,9
76744,OC1C(O)C2(O)CC12O,1.9667,64.26,-0.2379,0.0546,0.2925,0.133322,34.946,-496.048839,-496.039627,-496.038682,-496.082229,9
76745,CC12CCC1C(O)C2O,1.774,77.54,-0.2429,0.0502,0.2931,0.182355,35.061,-424.200639,-424.191682,-424.190738,-424.23408,9
76746,CC12COC1C(O)C2O,2.5742,70.66,-0.2416,0.0429,0.2844,0.15836,33.39,-460.11943,-460.1107,-460.109756,-460.152598,9
76747,CC12OCC1C(O)C2O,2.5821,70.62,-0.2406,0.0447,0.2853,0.158311,33.451,-460.123383,-460.114682,-460.113738,-460.156532,9
76748,CC1C(C)C2(C)CCC12,0.1651,91.8,-0.2526,0.0762,0.3288,0.228719,38.209,-352.343239,-352.33355,-352.332605,-352.377098,9
76749,CC1C(C)C2(C)COC12,1.7958,84.79,-0.237,0.0737,0.3108,0.204904,36.473,-388.268612,-388.259099,-388.258155,-388.302637,9
76750,CC1C(C)C2(C)OCC12,1.6278,84.72,-0.2356,0.0718,0.3074,0.204913,36.546,-388.27238,-388.262902,-388.261957,-388.306236,9
76751,CC1C(C)C2(O)CCC12,1.2633,84.44,-0.2396,0.0749,0.3145,0.204837,37.259,-388.27002,-388.260451,-388.259506,-388.303963,9
76752,CC1C(C)C2(O)COC12,0.7377,77.7,-0.2413,0.0616,0.3029,0.181359,35.224,-424.195141,-424.185983,-424.185039,-424.228733,9
76753,CC1C(O)C2(C)CCC12,1.4426,84.45,-0.2472,0.0585,0.3057,0.205154,37.023,-388.271188,-388.261682,-388.260738,-388.304954,9
76754,CC1C(O)C2(C)COC12,1.3302,77.74,-0.2449,0.0601,0.305,0.181528,35.14,-424.195879,-424.186651,-424.185707,-424.229708,9
76755,CC1C(O)C2(C)OCC12,2.4173,77.58,-0.2431,0.0614,0.3045,0.182075,34.603,-424.202656,-424.193741,-424.192797,-424.235917,9
76756,CC1C(O)C2(O)CCC12,1.3615,77.05,-0.2347,0.055,0.2896,0.181545,35.949,-424.197259,-424.187997,-424.187053,-424.230704,9
76757,CC1C(O)C2(O)COC12,0.8977,70.38,-0.2429,0.0518,0.2948,0.157553,34.216,-460.120079,-460.110918,-460.109974,-460.154425,9
76758,CC1C(O)C2CCC12C,1.5374,84.32,-0.2498,0.0581,0.3079,0.205126,37.043,-388.270753,-388.261264,-388.260319,-388.304459,9
76759,CC1C(O)C2CCC12O,2.0979,77.05,-0.2448,0.0553,0.3001,0.181316,36.066,-424.196999,-424.18766,-424.186716,-424.230572,9
76760,CC1C(O)C2COC12C,1.4205,77.41,-0.2446,0.0594,0.3039,0.181479,35.218,-424.199283,-424.190076,-424.189132,-424.233047,9
76761,CC1C(O)C2OCC12C,2.5755,77.31,-0.2443,0.0558,0.3002,0.182147,34.5,-424.197804,-424.188884,-424.18794,-424.231138,9
76762,CC1C(O)C2OCC12O,2.323,70.33,-0.2487,0.0471,0.2958,0.158478,33.305,-460.12372,-460.115142,-460.114198,-460.15672,9
76763,CC1C2OCC2(C)N1C,2.2696,82.15,-0.1996,0.0642,0.2638,0.192397,36.109,-404.303239,-404.293703,-404.292759,-404.336976,9
76764,CC1N(C)C2COC12C,1.9594,83.04,-0.2091,0.0768,0.2859,0.192396,36.011,-404.311294,-404.301787,-404.300843,-404.345022,9
76765,OC1C(O)C2(O)CCC12,2.3208,70.24,-0.2445,0.0479,0.2924,0.158421,34.119,-460.126574,-460.117762,-460.116818,-460.160032,9
76766,OC1C(O)C2(O)CNC12,2.0927,66.47,-0.2404,0.0494,0.2898,0.148012,32.075,-476.173455,-476.165291,-476.164347,-476.205968,9
76767,OC1C(O)C2(O)COC12,1.015,62.76,-0.2526,0.0384,0.2911,0.13522,31.466,-496.052354,-496.044152,-496.043207,-496.085135,9
76768,CC1C(C)C2(CC2)C1=O,2.8581,84.05,-0.2306,-0.0155,0.2151,0.180974,35.606,-387.097362,-387.087823,-387.086879,-387.131855,9
76769,CC1C(C)C2(CN2)C1=O,4.1391,80.53,-0.2306,-0.0249,0.2057,0.169609,34.731,-403.132945,-403.12358,-403.122635,-403.167182,9
76770,CC1C(C)C2(CO2)C1=O,3.3854,76.7,-0.2396,-0.0364,0.2032,0.156861,33.999,-423.014808,-423.005501,-423.004557,-423.049032,9
76771,CC1C(O)C(=O)C11CC1,2.3472,76.8,-0.2415,-0.0294,0.2121,0.15716,34.512,-423.019584,-423.010121,-423.009177,-423.054001,9
76772,CC1C(O)C(=O)C11CN1,2.9911,73.12,-0.2393,-0.0403,0.199,0.145818,33.626,-439.054512,-439.045231,-439.044286,-439.088816,9
76773,CC1C(O)C(=O)C11CO1,2.1095,69.47,-0.2382,-0.051,0.1871,0.133264,32.761,-458.934241,-458.92517,-458.924226,-458.968603,9
76774,CC1C(O)C2(CC2)C1=O,3.2491,77.52,-0.2317,-0.0186,0.2131,0.157422,34.323,-423.022727,-423.013437,-423.012493,-423.057078,9
76775,CC1C(O)C2(CN2)C1=O,2.6028,73.73,-0.2364,-0.0373,0.1992,0.146238,33.353,-439.058151,-439.049027,-439.048083,-439.092585,9
76776,CC1C(O)C2(CO2)C1=O,3.1105,69.86,-0.247,-0.0448,0.2021,0.133316,32.633,-458.938881,-458.929842,-458.928898,-458.97301,9
76777,CC1N(C)C(=N)C11CO1,3.9814,79.6,-0.2249,0.0212,0.2461,0.157561,34.089,-419.176886,-419.16738,-419.166435,-419.211469,9
76778,CC1N(C)C(=O)C11CC1,3.6779,82.27,-0.2369,0.0369,0.2737,0.169977,34.583,-403.165981,-403.156452,-403.155508,-403.200353,9
76779,CC1N(C)C(=O)C11CN1,5.0492,78.58,-0.236,0.026,0.262,0.158668,33.688,-419.201695,-419.192355,-419.19141,-419.235884,9
76780,CC1N(C)C(=O)C11CO1,4.3063,74.76,-0.2448,0.0137,0.2584,0.146001,32.925,-439.083833,-439.074613,-439.073669,-439.117913,9
76781,CC1N(C)C2(CC2)C1=O,2.6561,80.82,-0.2105,-0.0198,0.1907,0.16886,34.965,-403.127744,-403.118382,-403.117438,-403.161716,9
76782,OC1C(O)C2(CC2)C1=O,1.2177,70.04,-0.2485,-0.039,0.2095,0.134116,32.667,-458.945422,-458.936528,-458.935583,-458.979567,9
76783,OC1C(O)C2(CN2)C1=O,2.3004,66.55,-0.247,-0.0506,0.1965,0.122764,31.707,-474.980998,-474.972282,-474.971338,-475.01527,9
76784,OC1C(O)C2(CO2)C1=O,3.0253,62.76,-0.2575,-0.0561,0.2014,0.110161,30.88,-494.857827,-494.849343,-494.848399,-494.891086,9
76785,CC1C(C)C2(CC2)C1C,0.2275,92.28,-0.2556,0.0776,0.3332,0.227844,39.309,-352.343387,-352.333312,-352.332368,-352.377656,9
76786,CC1C(C)C2(CC2)C1O,1.5202,85.03,-0.2478,0.0659,0.3136,0.204657,37.928,-388.271519,-388.261742,-388.260797,-388.305561,9
76787,CC1C(C)C2(CN2)C1O,2.8918,81.43,-0.2421,0.0604,0.3024,0.194082,36.383,-404.316311,-404.306942,-404.305998,-404.349938,9
76788,CC1C(C)C2(CO2)C1C,1.6203,85.15,-0.2534,0.0705,0.3239,0.203988,37.637,-388.27023,-388.260306,-388.259362,-388.304535,9
76789,CC1C(C)C2(CO2)C1O,2.0282,77.88,-0.2535,0.0633,0.3168,0.18094,35.99,-424.198428,-424.18897,-424.188026,-424.232205,9
76790,CC1C(O)C(C)C11CC1,1.3263,85.6,-0.2461,0.0656,0.3117,0.204393,37.994,-388.270284,-388.260443,-388.259499,-388.304451,9
76791,CC1C(O)C(C)C11CN1,1.1419,81.99,-0.2349,0.0621,0.2971,0.193364,37.013,-404.313422,-404.303748,-404.302803,-404.347403,9
76792,CC1C(O)C(C)C11CO1,2.0871,78.25,-0.251,0.0578,0.3088,0.180471,36.349,-424.197514,-424.187893,-424.186949,-424.231555,9
76793,CC1C(O)C(O)C11CC1,1.0736,78.37,-0.2442,0.0554,0.2996,0.181463,36.238,-424.199664,-424.190205,-424.189261,-424.2336,9
76794,CC1C(O)C(O)C11CN1,2.3332,74.72,-0.2339,0.0503,0.2842,0.170086,35.431,-440.240713,-440.231325,-440.230381,-440.274726,9
76795,CC1C(O)C(O)C11CO1,2.5492,70.95,-0.2422,0.0429,0.2851,0.157298,34.733,-460.124189,-460.114901,-460.113957,-460.15808,9
76796,CC1C(O)C2(CC2)C1O,1.0352,77.9,-0.2541,0.0504,0.3045,0.181306,36.629,-424.198368,-424.188818,-424.187873,-424.232285,9
76797,CC1C(O)C2(CN2)C1O,2.4306,75.59,-0.2452,0.0506,0.2958,0.17041,35.153,-440.237382,-440.228227,-440.227283,-440.270787,9
76798,CC1C(O)C2(CO2)C1O,1.409,70.64,-0.254,0.0471,0.3011,0.157795,34.458,-460.124711,-460.115658,-460.114714,-460.158091,9
76799,CC1N(C)C(C)C11CO1,2.3703,82.22,-0.2012,0.0666,0.2679,0.191946,36.936,-404.302941,-404.29314,-404.292195,-404.337017,9
76800,OC1C(O)C2(CC2)C1O,2.0563,70.98,-0.2482,0.0459,0.2942,0.158778,33.902,-460.127823,-460.119101,-460.118157,-460.161554,9
76801,OC1C(O)C2(CN2)C1O,1.7897,67.17,-0.261,0.0463,0.3073,0.148586,31.783,-476.176788,-476.168755,-476.167811,-476.209266,9
76802,OC1C(O)C2(CO2)C1O,3.9857,64.34,-0.2462,0.0317,0.2778,0.134312,32.734,-496.045198,-496.036591,-496.035647,-496.078269,9
76803,CC1C(C)C23CC(C2)C13,0.4406,91.26,-0.2258,0.0789,0.3046,0.206325,34.395,-351.041396,-351.032964,-351.03202,-351.073749,9
76804,CC1C(C)C23CC(C2)N13,1.2574,87.93,-0.2021,0.0793,0.2813,0.193866,34.098,-367.080711,-367.072312,-367.071368,-367.113021,9
76805,CC1C(C)C23CC(O2)C13,1.677,83.79,-0.2255,0.0717,0.2972,0.181587,33.341,-386.969255,-386.961001,-386.960057,-387.001383,9
76806,CC1C(C)C23CN(C2)C13,2.1663,87.45,-0.2028,0.0589,0.2616,0.194444,33.865,-367.058636,-367.050216,-367.049272,-367.091061,9
76807,CC1C(O)C23CC(C2)C13,1.4587,84.24,-0.2285,0.0659,0.2944,0.182911,33.064,-386.967194,-386.958978,-386.958034,-386.999516,9
76808,CC1C(O)C23CC(C2)N13,1.206,80.92,-0.2051,0.0636,0.2687,0.170501,32.734,-403.005808,-402.997656,-402.996712,-403.038005,9
76809,CC1C(O)C23CC(O2)C13,2.1676,76.26,-0.2369,0.0588,0.2957,0.158603,31.65,-422.897815,-422.889999,-422.889055,-422.929622,9
76810,CC1C(O)C23CN(C2)C13,2.8512,80.52,-0.2058,0.0519,0.2577,0.171015,32.528,-402.984121,-402.975951,-402.975006,-403.016431,9
76811,CC1C(O)C2C3CC12C3,1.6132,84.2,-0.2256,0.0619,0.2875,0.182748,33.084,-386.969701,-386.961558,-386.960613,-387.001749,9
76812,CC1C(O)C2C3CC12O3,2.9819,76.31,-0.2212,0.0489,0.2701,0.157604,32.556,-422.872094,-422.863916,-422.862972,-422.904225,9
76813,CC1C(O)C2N3CC12C3,3.3056,80.44,-0.2038,0.0454,0.2492,0.170734,32.628,-402.985694,-402.97753,-402.976585,-403.017852,9
76814,CC1C2N3CC2(C3)N1C,1.7214,84.34,-0.2029,0.0465,0.2495,0.182441,33.212,-383.089828,-383.081559,-383.080614,-383.122018,9
76815,CC1N(C)C2C3CC12O3,1.957,81.37,-0.2179,0.0491,0.267,0.168933,32.989,-402.980847,-402.972532,-402.971588,-403.013142,9
76816,OC1C(O)C23CC(C2)C13,2.4312,76.59,-0.23,0.0507,0.2807,0.15966,31.571,-422.898839,-422.891054,-422.89011,-422.930629,9
76817,OC1C(O)C23CC(O2)C13,2.951,68.92,-0.2464,0.047,0.2933,0.135684,29.495,-458.827902,-458.820744,-458.8198,-458.859073,9
76818,OC1C(O)C23CN(C2)C13,1.472,72.93,-0.2071,0.0337,0.2408,0.147724,31.042,-438.914516,-438.906775,-438.905831,-438.946311,9
76819,CC1C(C)C2=CCCC12,0.4904,91.96,-0.219,0.0281,0.2471,0.206782,34.944,-351.150625,-351.141782,-351.140838,-351.183702,9
76820,CC1C(C)C2=CCOC12,1.5094,84.53,-0.2245,0.012,0.2365,0.182759,33.35,-387.068642,-387.060019,-387.059075,-387.101527,9
76821,CC1C(O)C2=CCCC12,1.4907,84.46,-0.2277,0.0162,0.2438,0.18371,33.424,-387.077143,-387.068706,-387.067761,-387.10985,9
76822,CC1C(O)C2=CCOC12,0.7741,77.15,-0.2341,-0.0003,0.2338,0.159392,31.97,-422.994389,-422.986071,-422.985127,-423.027084,9
76823,CC1C(O)C2=NCCN12,2.6185,76.06,-0.2237,0.0159,0.2396,0.160712,31.721,-419.190456,-419.18208,-419.181136,-419.223313,9
76824,CC1C(O)C2CCC=C12,1.0866,84.96,-0.2299,0.0184,0.2483,0.183511,33.433,-387.076778,-387.068298,-387.067354,-387.109569,9
76825,CC1C(O)C2OCC=C12,1.6367,77.41,-0.2377,0.0016,0.2393,0.159488,31.761,-422.995235,-422.987041,-422.986096,-423.027702,9
76826,OC1C(O)C2=CCCC12,0.3142,77.65,-0.2306,0.0091,0.2397,0.160184,31.917,-423.003574,-422.995322,-422.994377,-423.036379,9
76827,OC1C(O)C2=CCOC12,1.8087,69.83,-0.246,-0.0091,0.2369,0.136698,29.767,-458.922023,-458.914454,-458.91351,-458.953875,9
76828,CC1C(C)C2C1CC2=O,2.927,81.73,-0.2346,-0.0179,0.2166,0.181854,34.197,-387.090079,-387.081207,-387.080263,-387.123869,9
76829,CC1C(C)C2C1NC2=O,3.6945,78.31,-0.241,0.0295,0.2705,0.171384,33.305,-403.163599,-403.154928,-403.153984,-403.196763,9
76830,CC1C(C)C2C1OC2=N,2.704,79.36,-0.2572,0.0261,0.2833,0.171156,32.974,-403.141255,-403.132658,-403.131714,-403.174406,9
76831,CC1C(C)C2C1OC2=O,4.1082,74.23,-0.269,0.0087,0.2777,0.15922,31.915,-423.046036,-423.037617,-423.036673,-423.079053,9
76832,CC1C(C)N2C1CC2=O,3.6712,78.34,-0.2332,0.0021,0.2353,0.171035,32.955,-403.147331,-403.138779,-403.137835,-403.180347,9
76833,CC1C(C)N2CC(=O)C12,2.3795,78.19,-0.2248,-0.0274,0.1974,0.170202,33.273,-403.123048,-403.114367,-403.113423,-403.156517,9
76834,CC1C(O)C2C1CC2=O,4.1467,75.29,-0.2335,-0.0132,0.2203,0.157989,33.051,-423.015806,-423.007084,-423.00614,-423.049602,9
76835,CC1C(O)C2C1NC2=O,4.8404,71.81,-0.24,0.0305,0.2705,0.14753,32.195,-439.087454,-439.078937,-439.077993,-439.12057,9
76836,CC1C(O)C2C1OC2=N,2.5201,72.08,-0.2629,0.0101,0.273,0.147783,31.494,-439.068665,-439.060374,-439.05943,-439.101609,9
76837,CC1C(O)C2C1OC2=O,4.1886,67.58,-0.2684,0.0065,0.2749,0.13543,30.729,-458.971396,-458.963154,-458.96221,-459.00432,9
76838,CC1C(O)C2CC(=O)C12,1.5384,74.55,-0.2421,-0.0244,0.2177,0.158125,33.089,-423.017021,-423.008292,-423.007348,-423.050698,9
76839,CC1C(O)C2CC(=O)N12,4.1011,71.76,-0.2334,0.0032,0.2367,0.147242,31.735,-439.074013,-439.06567,-439.064726,-439.106898,9
76840,CC1C(O)C2N1CC2=O,3.7423,71.94,-0.2266,-0.0241,0.2025,0.146367,32.105,-439.048101,-439.039617,-439.038672,-439.081378,9
76841,CC1C(O)C2NC(=O)C12,4.1923,71.29,-0.2403,0.0267,0.2669,0.147799,31.992,-439.089122,-439.080651,-439.079706,-439.12223,9
76842,CC1C(O)C2OC(=N)C12,1.6773,72.16,-0.2624,0.0154,0.2778,0.147944,31.374,-439.068063,-439.059908,-439.058964,-439.100784,9
76843,CC1C(O)C2OC(=O)C12,3.2162,67.09,-0.2707,-0.0029,0.2678,0.135946,30.359,-458.972563,-458.964562,-458.963617,-459.005197,9
76844,CC1C2CC(=O)C2N1C,2.5286,79.46,-0.1985,-0.0223,0.1762,0.169913,33.43,-403.124206,-403.115397,-403.114453,-403.157619,9
76845,CC1C2NC(=O)C2N1C,3.3945,75.66,-0.2058,0.0204,0.2262,0.159432,32.48,-419.196774,-419.188174,-419.18723,-419.22986,9
76846,CC1C2OC(=N)C2N1C,3.0664,77.89,-0.222,0.0215,0.2434,0.158771,32.356,-419.173505,-419.164924,-419.16398,-419.206629,9
76847,CC1C2OC(=O)C2N1C,4.5457,72.56,-0.2275,0.004,0.2315,0.146817,31.32,-439.077549,-439.069126,-439.068182,-439.110596,9
76848,OC1C(O)C2C1CC2=O,3.1385,68.0,-0.2397,-0.0204,0.2193,0.135139,31.136,-458.944774,-458.936619,-458.935675,-458.977896,9
76849,OC1C(O)C2C1NC2=O,3.7968,64.37,-0.2424,0.0203,0.2626,0.124687,30.247,-475.014921,-475.006966,-475.006022,-475.047571,9
76850,OC1C(O)C2C1OC2=N,2.0727,64.77,-0.2593,0.0046,0.2639,0.124674,29.607,-474.993001,-474.985299,-474.984355,-475.025401,9
76851,OC1C(O)C2C1OC2=O,5.4232,60.6,-0.2692,0.005,0.2742,0.112302,28.971,-494.893124,-494.885377,-494.884433,-494.925748,9
76852,CC1C(C)C2C3CC3C12,0.2426,87.88,-0.2273,0.0741,0.3013,0.20659,34.705,-351.099003,-351.09029,-351.089346,-351.131836,9
76853,CC1C(C)C2C3OC3C12,1.6672,80.6,-0.2478,0.0724,0.3202,0.182523,32.897,-387.030081,-387.02187,-387.020926,-387.062225,9
76854,CC1C(O)C2C1C1CN21,2.6994,77.55,-0.2215,0.054,0.2755,0.171187,32.465,-403.069061,-403.060943,-403.059998,-403.101252,9
76855,CC1C(O)C2C3CC3C12,1.2801,80.91,-0.2267,0.0615,0.2882,0.183287,33.201,-387.027597,-387.019342,-387.018398,-387.059843,9
76856,CC1C(O)C2C3CC3N12,1.5568,77.75,-0.2071,0.0568,0.2638,0.171406,32.403,-403.065152,-403.057001,-403.056057,-403.097346,9
76857,CC1C(O)C2C3CN3C12,2.6024,77.27,-0.2167,0.0538,0.2705,0.171577,32.417,-403.064049,-403.055856,-403.054912,-403.09634,9
76858,CC1C(O)C2C3NC3C12,3.2557,77.24,-0.2279,0.0619,0.2898,0.172545,31.514,-403.077545,-403.069848,-403.068904,-403.109247,9
76859,CC1C(O)C2C3OC3C12,2.7718,73.2,-0.2452,0.0634,0.3086,0.159664,30.98,-422.961206,-422.95355,-422.952606,-422.992892,9
76860,OC1C(O)C2C1C1CN21,1.4479,70.13,-0.2259,0.0399,0.2658,0.148258,30.659,-438.995449,-438.98782,-438.986876,-439.027238,9
76861,OC1C(O)C2C3CC3C12,2.1126,72.98,-0.2337,0.0624,0.2961,0.16045,31.25,-422.957155,-422.949547,-422.948602,-422.988731,9
76862,OC1C(O)C2C3NC3C12,4.2598,69.73,-0.2308,0.0521,0.2829,0.149511,29.906,-439.005862,-438.998657,-438.997713,-439.037081,9
76863,OC1C(O)C2C3OC3C12,3.5124,65.77,-0.2434,0.0554,0.2989,0.136318,29.596,-458.887611,-458.880312,-458.879368,-458.918997,9
76864,CC1C(C)C2C=CCC12,0.1659,89.3,-0.2303,0.0265,0.2568,0.207546,34.251,-351.163946,-351.155444,-351.1545,-351.196627,9
76865,CC1C(C)C2N=COC12,1.5854,77.23,-0.2408,0.0186,0.2593,0.172281,31.651,-403.158862,-403.150605,-403.149661,-403.191967,9
76866,CC1C(O)C2C=CCC12,1.648,81.91,-0.2348,0.0133,0.2481,0.184231,32.848,-387.092219,-387.084027,-387.083083,-387.124766,9
76867,CC1C(O)C2C=CCN12,1.667,78.67,-0.2106,0.007,0.2176,0.172319,32.057,-403.127957,-403.119889,-403.118945,-403.160436,9
76868,CC1C(O)C2CC=CC12,1.5102,82.61,-0.2394,0.0151,0.2546,0.184119,32.842,-387.093145,-387.08494,-387.083996,-387.125593,9
76869,CC1C(O)C2N=COC12,1.9517,70.11,-0.2491,0.0012,0.2503,0.149146,30.025,-439.087112,-439.0793,-439.078356,-439.119557,9
76870,CC1C(O)C2OC=NC12,1.1745,70.12,-0.2546,0.0066,0.2611,0.148834,30.275,-439.084682,-439.076743,-439.075799,-439.11753,9
76871,OC1C(O)C2C=CCC12,2.203,74.89,-0.2492,0.0049,0.2541,0.161283,30.723,-423.021684,-423.014056,-423.013112,-423.054072,9
76872,OC1C(O)C2N=COC12,2.9727,62.95,-0.245,0.0022,0.2472,0.125654,28.505,-475.009615,-475.002246,-475.001301,-475.041717,9
76873,CC1C2CC(C=C2)C1C,0.203,88.15,-0.2314,0.0216,0.253,0.208621,33.573,-351.171491,-351.16347,-351.162526,-351.203279,9
76874,CC1C2OC(C=C2)C1C,1.6154,80.39,-0.2432,0.0105,0.2537,0.184339,32.301,-387.093,-387.085098,-387.084154,-387.124814,9
76875,CC1C2CC(C=C2)C1O,1.4864,81.0,-0.2354,0.0083,0.2437,0.185235,32.208,-387.099995,-387.092265,-387.091321,-387.131603,9
76876,CC1C2OC(C=C2)C1O,1.2044,73.63,-0.2409,0.0117,0.2525,0.160573,31.204,-423.01834,-423.010553,-423.009609,-423.050164,9
76877,OC1C2CC(C=C2)C1O,1.6609,73.69,-0.2446,0.0039,0.2485,0.162188,30.289,-423.029045,-423.021793,-423.020849,-423.060291,9
76878,OC1C2OC(C=C2)C1O,0.6436,66.91,-0.2357,0.0135,0.2492,0.136666,30.137,-458.937259,-458.929547,-458.928603,-458.969201,9
76879,CC1C2CCC(C2)C1C,0.1262,90.3,-0.2746,0.0731,0.3477,0.232662,34.983,-352.386431,-352.378008,-352.377064,-352.418848,9
76880,CC1C2CCC(O2)C1C,1.4546,82.77,-0.2461,0.0723,0.3184,0.208471,33.707,-388.313132,-388.304767,-388.303823,-388.345827,9
76881,CC1C2CC(CO2)C1O,1.0795,76.25,-0.2436,0.0636,0.3072,0.184839,32.385,-424.237251,-424.229223,-424.228279,-424.269389,9
76882,CC1C(O)C2COC1O2,2.406,69.04,-0.2506,0.0575,0.3081,0.160928,30.834,-460.165978,-460.158124,-460.157179,-460.198081,9
76883,CC1C2CCC(C2)C1O,1.3044,83.38,-0.2546,0.0664,0.3209,0.209123,33.753,-388.315202,-388.307027,-388.306083,-388.34738,9
76884,CC1C2CCC(O2)C1O,1.1047,75.97,-0.2425,0.0631,0.3056,0.185172,32.367,-424.240417,-424.232371,-424.231427,-424.272673,9
76885,CC1C2COC(C2)C1C,1.6064,83.5,-0.2352,0.0751,0.3103,0.208534,33.474,-388.309695,-388.301519,-388.300575,-388.34186,9
76886,CC1C2COC(C2)C1O,2.3326,76.32,-0.2441,0.0729,0.317,0.185477,31.718,-424.240125,-424.232403,-424.231459,-424.271941,9
76887,CC1C2COC(O2)C1C,1.8253,75.84,-0.2495,0.0756,0.3251,0.184723,31.927,-424.239876,-424.231905,-424.230961,-424.271978,9
76888,CC1C2COC(O2)C1O,1.8092,68.73,-0.2525,0.0728,0.3253,0.161563,30.222,-460.169057,-460.161524,-460.16058,-460.20084,9
76889,OC1C2CCC(C2)C1O,1.8376,76.07,-0.2486,0.055,0.3036,0.186202,31.913,-424.245371,-424.23764,-424.236696,-424.277231,9
76890,OC1C2CCC(O2)C1O,2.028,68.73,-0.2434,0.0467,0.2901,0.162244,30.466,-460.170121,-460.162596,-460.161652,-460.201923,9
76891,OC1C2COC(C2)C1O,2.4793,69.4,-0.2402,0.0506,0.2908,0.161919,30.388,-460.16321,-460.155735,-460.15479,-460.19488,9
76892,OC1C2COC(O2)C1O,0.6517,61.48,-0.2635,0.065,0.3285,0.138819,28.021,-496.099128,-496.092291,-496.091347,-496.130194,9
76893,CC1C(C)C2CCCC12,0.1387,90.57,-0.2684,0.0689,0.3373,0.231521,35.853,-352.369296,-352.360472,-352.359528,-352.402099,9
76894,CC1C(C)C2COCC12,1.469,83.81,-0.2475,0.0706,0.318,0.20795,33.891,-388.291773,-388.283286,-388.282342,-388.324743,9
76895,CC1C(C)C2OCCC12,1.4575,83.63,-0.237,0.0665,0.3035,0.207386,34.371,-388.29351,-388.284747,-388.283803,-388.326574,9
76896,CC1C(C)C2OCOC12,1.3171,76.59,-0.248,0.0638,0.3118,0.183489,32.735,-424.219719,-424.211154,-424.210209,-424.252728,9
76897,CC1C(O)C2CCCC12,1.5624,83.44,-0.248,0.0525,0.3005,0.207767,34.743,-388.29739,-388.288671,-388.287727,-388.330315,9
76898,CC1C(O)C2CCOC12,0.4879,76.61,-0.245,0.0486,0.2935,0.183588,33.245,-424.220981,-424.212353,-424.211409,-424.254083,9
76899,CC1C(O)C2COCC12,2.3164,76.81,-0.2481,0.0633,0.3114,0.184901,32.103,-424.222126,-424.214127,-424.213183,-424.254434,9
76900,CC1C(O)C2OCCC12,2.0727,76.33,-0.2487,0.064,0.3127,0.1844,32.564,-424.222838,-424.214565,-424.213621,-424.255582,9
76901,CC1C(O)C2OCOC12,1.0815,69.41,-0.2542,0.0592,0.3134,0.160108,31.197,-460.147394,-460.139158,-460.138213,-460.180297,9
76902,CC1C2OCCC2N1C,1.5062,82.42,-0.2127,0.0855,0.2982,0.194988,33.716,-404.338815,-404.330045,-404.3291,-404.371957,9
76903,OC1C(O)C2CCCC12,2.2176,76.14,-0.2474,0.0501,0.2975,0.184627,32.912,-424.226803,-424.218491,-424.217547,-424.259693,9
76904,OC1C(O)C2COCC12,2.5103,69.39,-0.257,0.0565,0.3136,0.162043,30.074,-460.151656,-460.144253,-460.143309,-460.18331,9
76905,OC1C(O)C2OCCC12,1.6976,69.65,-0.2424,0.0399,0.2823,0.160798,31.207,-460.146737,-460.138738,-460.137793,-460.179452,9
76906,OC1C(O)C2OCOC12,1.7154,62.24,-0.2473,0.0458,0.2931,0.137503,28.87,-496.073134,-496.065739,-496.064795,-496.105142,9
76907,CC1(C)C(O)C1C1CC1,1.3548,86.88,-0.2327,0.0732,0.3059,0.203741,38.815,-388.264197,-388.253882,-388.252938,-388.299453,9
76908,CC1(C)C(O)C1C1CO1,2.6907,78.96,-0.2276,0.0766,0.3041,0.180594,36.327,-424.189978,-424.180332,-424.179388,-424.22418,9
76909,CC1(C)C(O)C1N1CC1,2.6878,83.82,-0.2228,0.0823,0.3051,0.192169,37.415,-404.301161,-404.291214,-404.29027,-404.335802,9
76910,CC1(O)C(O)C1C1CC1,2.1416,79.7,-0.2296,0.0675,0.297,0.180097,37.662,-424.188382,-424.178401,-424.177457,-424.223136,9
76911,CC1(O)C(O)C1C1CN1,3.0875,75.17,-0.2265,0.0537,0.2801,0.169444,36.456,-440.228949,-440.219255,-440.218311,-440.263067,9
76912,CC1(O)C(O)C1C1CO1,2.9432,72.37,-0.2424,0.0638,0.3063,0.156114,35.93,-460.111141,-460.101419,-460.100474,-460.145747,9
76913,CC1(O)C(O)C1N1CC1,1.5365,76.49,-0.2192,0.0772,0.2964,0.168419,36.33,-440.225545,-440.215862,-440.214917,-440.259979,9
76914,CC1C(C2CC2)C1(C)C,0.1392,94.23,-0.2362,0.0851,0.3214,0.22735,40.104,-352.33976,-352.329173,-352.328229,-352.375155,9
76915,CC1C(C2CC2)C1(C)O,1.4249,87.01,-0.2379,0.0776,0.3155,0.203501,39.054,-388.265324,-388.254961,-388.254017,-388.300618,9
76916,CC1C(C2CO2)C1(C)C,1.5104,86.38,-0.2511,0.0804,0.3315,0.203778,38.168,-388.262295,-388.252147,-388.251203,-388.296775,9
76917,CC1C(C2CO2)C1(C)O,0.9566,78.95,-0.2419,0.0778,0.3197,0.180148,37.017,-424.187988,-424.178146,-424.177202,-424.22215,9
76918,CC1C(N2CC2)C1(C)C,0.9575,91.38,-0.2284,0.087,0.3154,0.215421,39.09,-368.376558,-368.366142,-368.365198,-368.411572,9
76919,CC1C(N2CC2)C1(C)O,0.5567,84.08,-0.2277,0.0841,0.3118,0.191668,38.018,-404.301784,-404.291621,-404.290677,-404.336582,9
76920,CC1N(C2CC2)C1(C)C,1.2376,91.16,-0.2136,0.0833,0.2969,0.214881,39.605,-368.378854,-368.368306,-368.367362,-368.414193,9
76921,CN1C(C2CC2)C1(C)C,1.2932,91.06,-0.2079,0.082,0.2899,0.215138,39.479,-368.375082,-368.364482,-368.363538,-368.410652,9
76922,CN1C(C2CN2)C1(C)C,1.5029,87.68,-0.2152,0.0821,0.2974,0.204202,38.394,-384.415212,-384.404851,-384.403907,-384.450418,9
76923,CN1C(C2CO2)C1(C)C,1.0371,83.19,-0.2123,0.0859,0.2982,0.191746,37.456,-404.294954,-404.284924,-404.28398,-404.329249,9
76924,CC1C(C=O)C(C)C1=O,1.8829,76.65,-0.2495,-0.0328,0.2167,0.156066,34.815,-423.048333,-423.03846,-423.037516,-423.083749,9
76925,CC1C(C=O)C(O)C1=O,2.674,69.32,-0.2569,-0.0417,0.2152,0.132709,33.413,-458.970389,-458.960877,-458.959933,-459.005225,9
76926,CC1C(C=O)N(C)C1=O,3.6523,74.52,-0.2455,-0.0413,0.2042,0.145544,33.37,-439.118993,-439.109376,-439.108431,-439.153885,9
76927,CC1N(C=O)C(C)C1=O,2.1848,74.88,-0.2556,-0.0424,0.2132,0.145141,33.636,-439.120221,-439.11064,-439.109696,-439.155127,9
76928,CN1C(C=O)C(O)C1=N,2.8424,71.53,-0.231,-0.0343,0.1967,0.133877,33.18,-455.134695,-455.125126,-455.124182,-455.169613,9
76929,CN1C(C=O)C(O)C1=O,3.7376,67.37,-0.2534,-0.0487,0.2047,0.12202,32.083,-475.040315,-475.030903,-475.029959,-475.075635,9
76930,CC1(C#C)C(O)C1C=O,2.5173,78.25,-0.2453,-0.0318,0.2135,0.131918,35.593,-421.782083,-421.772321,-421.771377,-421.81654,9
76931,CC1(C#N)C(O)C1C=O,3.8493,72.2,-0.2642,-0.0482,0.216,0.121652,33.47,-437.887808,-437.878387,-437.877443,-437.922153,9
76932,CC1C(C=O)C1(C)C#C,3.1475,85.49,-0.2429,-0.0287,0.2142,0.155506,36.942,-385.858774,-385.848671,-385.847727,-385.893548,9
76933,CC1C(C=O)C1(C)C#N,4.3177,79.32,-0.2636,-0.0452,0.2184,0.145342,34.777,-401.965143,-401.955405,-401.95446,-401.999778,9
76934,CC1C(C=O)C1(O)C#C,2.6861,78.6,-0.2414,-0.0288,0.2126,0.131801,35.604,-421.783571,-421.773783,-421.772839,-421.818125,9
76935,CC1C(C=O)C1(O)C#N,2.808,72.57,-0.263,-0.0472,0.2158,0.121542,33.459,-437.887503,-437.878098,-437.877154,-437.92188,9
76936,CC1N(C=O)C1(C)C#C,3.285,81.48,-0.2527,-0.0005,0.2522,0.143834,35.895,-401.913654,-401.903701,-401.902757,-401.948228,9
76937,CC1N(C=O)C1(C)C#N,3.3229,75.81,-0.271,-0.0184,0.2525,0.133484,33.863,-418.018656,-418.009043,-418.008099,-418.053064,9
76938,CN1C(C=O)C1(C)C#C,1.1045,82.65,-0.2368,-0.0462,0.1907,0.14346,36.011,-401.889688,-401.879811,-401.878867,-401.923882,9
76939,CN1C(C=O)C1(C)C#N,2.6917,76.29,-0.2564,-0.0639,0.1926,0.133195,33.936,-417.995446,-417.985906,-417.984962,-418.029504,9
76940,OC1C(C=O)C1(O)C#C,2.7356,72.01,-0.2451,-0.0529,0.1923,0.109112,32.83,-457.712232,-457.70348,-457.702536,-457.74531,9
76941,CC1(C=O)C(O)C1C=O,3.2941,72.37,-0.2578,-0.0506,0.2072,0.132208,34.202,-458.963512,-458.953855,-458.952911,-458.998259,9
76942,CC1C(C=O)C1(C)C=O,4.0556,79.05,-0.2534,-0.0497,0.2037,0.155596,35.642,-423.041174,-423.031063,-423.030118,-423.076416,9
76943,CC1C(C=O)C1(O)C=O,3.0791,73.53,-0.2507,-0.0564,0.1943,0.132411,33.9,-458.970501,-458.960999,-458.960055,-459.00511,9
76944,CC1N(C=O)C1(C)C=O,1.6079,75.63,-0.2552,-0.0417,0.2135,0.144013,34.68,-439.096281,-439.086363,-439.085419,-439.131265,9
76945,CN1C(C=O)C1(C)C=O,1.7805,76.44,-0.2439,-0.0609,0.183,0.14371,34.731,-439.07353,-439.063687,-439.062743,-439.10819,9
76946,CC1C(C=O)C11CCC1,3.5923,85.22,-0.239,-0.0154,0.2235,0.181392,34.655,-387.081354,-387.07203,-387.071086,-387.115736,9
76947,CC1C(C=O)C11CCO1,3.743,78.29,-0.2331,-0.0197,0.2135,0.157295,33.152,-423.002566,-422.993393,-422.992449,-423.037024,9
76948,CC1C(C=O)C11COC1,2.8908,77.54,-0.2471,-0.0259,0.2212,0.157561,32.857,-422.996923,-422.987808,-422.986864,-423.031268,9
76949,CC1N(C=O)C11CCC1,3.7928,81.61,-0.2445,0.009,0.2535,0.169908,33.659,-403.139135,-403.129991,-403.129047,-403.173181,9
76950,CC1N(C=O)C11COC1,2.0715,74.04,-0.256,-0.0031,0.253,0.146021,31.874,-439.05338,-439.044456,-439.043512,-439.087388,9
76951,CN1C(C=O)C11CCC1,1.6236,82.08,-0.2302,-0.0336,0.1965,0.16956,33.729,-403.116734,-403.107667,-403.106723,-403.15043,9
76952,CN1C(C=O)C11COC1,1.9662,74.41,-0.2428,-0.0452,0.1976,0.145862,31.876,-439.031953,-439.02317,-439.022226,-439.065452,9
76953,OC1C(C=O)C11CCC1,2.9752,78.27,-0.2389,-0.0176,0.2213,0.157873,33.297,-423.00467,-422.995701,-422.994757,-423.038676,9
76954,OC1C(C=O)C11CCO1,2.7458,71.21,-0.2367,-0.0227,0.214,0.133816,31.757,-458.924223,-458.915425,-458.914481,-458.958342,9
76955,OC1C(C=O)C11COC1,2.8427,70.58,-0.2477,-0.0282,0.2195,0.134084,31.461,-458.919202,-458.910464,-458.90952,-458.953174,9
76956,CC(=O)C1C(O)C1C=O,4.3924,70.89,-0.2479,-0.0402,0.2076,0.132604,33.2,-458.972996,-458.963631,-458.962687,-459.007915,9
76957,CC1C(C=O)C1C(C)=O,4.518,78.48,-0.2378,-0.0376,0.2001,0.156295,35.191,-423.049369,-423.039453,-423.038509,-423.084843,9
76958,CC1C(C=O)C1C(N)=O,5.3887,74.8,-0.2344,-0.0197,0.2147,0.146007,34.897,-439.120835,-439.110999,-439.110055,-439.15614,9
76959,CC1C(C=O)N1C(C)=O,3.9454,74.78,-0.2475,-0.0511,0.1964,0.144457,34.152,-439.101674,-439.09202,-439.091075,-439.136243,9
76960,CC1C(C=O)N1C(N)=O,3.8272,70.91,-0.2486,-0.0517,0.1969,0.134179,33.592,-455.165643,-455.156288,-455.155344,-455.200149,9
76961,CC1C(N1C=[NH2+])C([O-])=O,5.5606,72.88,-0.2508,-0.019,0.2318,0.134997,31.841,-455.161124,-455.152321,-455.151376,-455.195089,9
76962,CC1C(N1C=O)C(C)=O,5.2776,76.23,-0.2487,-0.038,0.2107,0.144338,34.233,-439.106173,-439.09636,-439.095415,-439.141479,9
76963,CC1C(N1C=O)C(N)=O,2.6204,72.02,-0.2495,-0.0138,0.2357,0.134949,33.042,-455.178029,-455.168828,-455.167884,-455.212582,9
76964,CN1C(C=O)C1C(C)=O,3.3503,74.25,-0.236,-0.0545,0.1815,0.143899,34.367,-439.072877,-439.063143,-439.062199,-439.10755,9
76965,CN1C(C=O)C1C(N)=O,4.6998,72.21,-0.2369,-0.0342,0.2028,0.13396,34.108,-455.147758,-455.138093,-455.137149,-455.182801,9
76966,NC(=O)C1C(O)C1C=O,2.6341,65.79,-0.2462,-0.0503,0.1959,0.123453,31.859,-475.046883,-475.038259,-475.037315,-475.080496,9
76967,CC1C(C2CC2)N1C=O,3.8034,81.77,-0.2437,0.0118,0.2555,0.169812,34.085,-403.131974,-403.122586,-403.121642,-403.166734,9
76968,CC1C(C2CN2)N1C=O,3.2233,78.57,-0.2473,0.0055,0.2529,0.158682,33.054,-419.170751,-419.161558,-419.160614,-419.205291,9
76969,CC1C(C2CO2)N1C=O,2.2614,74.74,-0.2536,0.0032,0.2568,0.145805,32.344,-439.052055,-439.042936,-439.041992,-439.086638,9
76970,CC1C(C=O)C1C1CC1,3.4683,85.25,-0.2388,-0.0141,0.2246,0.181289,35.176,-387.074947,-387.065409,-387.064464,-387.109975,9
76971,CC1C(C=O)C1C1CO1,3.8231,76.66,-0.237,-0.0136,0.2234,0.157763,33.143,-422.99739,-422.988253,-422.987309,-423.032065,9
76972,CC1C(C=O)C1N1CC1,3.9963,82.16,-0.2347,-0.0119,0.2228,0.169357,34.151,-403.111433,-403.102067,-403.101123,-403.146158,9
76973,CC1C(C=O)N1C1CC1,3.0943,82.67,-0.2348,-0.0284,0.2065,0.168961,34.505,-403.108272,-403.098869,-403.097925,-403.143118,9
76974,CN1C(C=O)C1C1CC1,1.4964,82.39,-0.2274,-0.0338,0.1936,0.169428,34.2,-403.108332,-403.099015,-403.09807,-403.142675,9
76975,CN1C(C=O)C1C1CN1,2.4332,79.01,-0.2321,-0.039,0.1931,0.158301,33.179,-419.146521,-419.137385,-419.136441,-419.180688,9
76976,CN1C(C=O)C1C1CO1,1.6659,74.98,-0.2377,-0.0421,0.1956,0.145462,32.468,-439.028251,-439.019197,-439.018253,-439.062428,9
76977,OC1C(C=O)C1C1CC1,2.7791,78.14,-0.2395,-0.0171,0.2224,0.15774,33.775,-422.998567,-422.989382,-422.988438,-423.033323,9
76978,OC1C(C=O)C1C1CN1,3.9105,74.68,-0.2392,-0.0223,0.2169,0.146593,32.785,-439.037729,-439.028701,-439.027757,-439.072403,9
76979,OC1C(C=O)C1C1CO1,2.4421,70.5,-0.2496,-0.0434,0.2063,0.134376,31.196,-458.926276,-458.917793,-458.916849,-458.959984,9
76980,OC1C(C=O)C1N1CC1,3.8322,74.98,-0.2387,-0.0273,0.2113,0.146015,32.166,-439.036284,-439.027604,-439.02666,-439.070075,9
76981,CC12CC1C(C=O)C2O,3.1699,75.86,-0.2465,-0.0373,0.2091,0.158008,33.312,-423.01048,-423.001711,-423.000767,-423.043613,9
76982,CC12CN1C(C=O)C2O,1.5011,72.35,-0.2504,-0.0541,0.1963,0.146179,32.646,-439.046201,-439.037467,-439.036523,-439.079435,9
76983,CC12NC1C(C=O)C2O,4.3951,72.8,-0.2299,-0.0287,0.2012,0.146188,32.713,-439.048864,-439.040123,-439.039179,-439.08212,9
76984,CC12OC1C(C=O)C2O,3.9872,69.15,-0.2486,-0.0376,0.2111,0.133476,31.918,-458.93425,-458.925647,-458.924703,-458.967359,9
76985,CC1C(C=O)C2CC12C,2.6714,83.14,-0.2346,-0.0187,0.2159,0.180759,35.236,-387.078988,-387.069551,-387.068607,-387.113116,9
76986,CC1C(C=O)C2CC12O,1.3663,75.61,-0.2383,-0.0232,0.2151,0.157052,34.185,-423.001824,-422.992641,-422.991697,-423.035537,9
76987,CC1C(C=O)C2NC12C,4.2499,79.99,-0.2225,-0.0183,0.2043,0.169362,34.575,-403.120491,-403.11116,-403.110216,-403.154813,9
76988,CC1C(C=O)C2OC12C,3.5047,76.16,-0.2384,-0.0254,0.213,0.15647,33.911,-423.006151,-422.996877,-422.995933,-423.040443,9
76989,CC1C(C=O)N2CC12C,2.2076,78.75,-0.2399,-0.0301,0.2098,0.168828,34.495,-403.118099,-403.108778,-403.107834,-403.152113,9
76990,CC1N(C=O)C2CC12C,4.2754,81.9,-0.2283,0.0324,0.2607,0.16976,34.288,-403.146633,-403.137425,-403.136481,-403.180567,9
76991,CC1N(C=O)C2CC12O,4.267,74.5,-0.2306,0.0293,0.2598,0.146063,33.163,-439.067481,-439.058576,-439.057632,-439.101068,9
76992,CN1C(C=O)C2CC12C,3.123,80.8,-0.2168,-0.031,0.1858,0.168627,34.711,-403.108886,-403.099502,-403.098558,-403.143043,9
76993,OC1C(C=O)C2CC12O,2.1218,68.28,-0.2455,-0.0404,0.2051,0.134448,32.118,-458.933042,-458.924609,-458.923665,-458.965783,9
76994,CC1C(C=O)C=CC1=O,1.8251,75.8,-0.25,-0.0666,0.1834,0.134984,31.031,-421.87025,-421.861686,-421.860742,-421.904287,9
76995,OC1C(C=O)C=CC1=O,3.1409,67.71,-0.2589,-0.0661,0.1927,0.111703,29.303,-457.794662,-457.786566,-457.785621,-457.828138,9
76996,CC1C(C=CC1=O)C#C,2.846,80.91,-0.2417,-0.0518,0.1899,0.134777,32.294,-384.694406,-384.685769,-384.684825,-384.72798,9
76997,CC1C(C=CC1=O)C#N,2.6372,75.51,-0.2594,-0.0692,0.1903,0.124517,30.206,-400.800895,-400.79263,-400.791686,-400.834277,9
76998,CN1C(C=CC1=O)C#C,3.6883,77.4,-0.2442,-0.0341,0.21,0.123626,31.32,-400.7554,-400.746836,-400.745891,-400.788781,9
76999,OC1C(C=CC1=O)C#C,2.7257,74.11,-0.2544,-0.0641,0.1903,0.11137,30.744,-420.61674,-420.60854,-420.607596,-420.649764,9
77000,OC1C(C=CC1=O)C#N,3.235,68.71,-0.272,-0.0818,0.1902,0.101012,28.722,-436.72239,-436.714531,-436.713586,-436.755261,9
77001,CC1(C)C(O)C1CC#C,1.1806,85.05,-0.2492,0.0505,0.2997,0.179354,38.95,-387.045542,-387.035188,-387.034244,-387.080411,9
77002,CC1(C)C(O)C1CC#N,3.4823,79.81,-0.2628,0.035,0.2977,0.168969,36.972,-403.15451,-403.144444,-403.1435,-403.189476,9
77003,CC1(O)C(O)C1CC#C,0.3027,77.54,-0.2437,0.0473,0.2911,0.155461,37.901,-422.970295,-422.960166,-422.959221,-423.005078,9
77004,CC1(O)C(O)C1CC#N,3.1247,72.39,-0.2587,0.0313,0.29,0.14514,35.868,-439.078791,-439.068997,-439.068053,-439.113583,9
77005,CC1C(CC#C)C1(C)C,0.8059,92.31,-0.25,0.0586,0.3087,0.202336,40.726,-351.11952,-351.108549,-351.107604,-351.155383,9
77006,CC1C(CC#C)C1(C)O,1.7438,84.82,-0.243,0.0551,0.298,0.178611,39.609,-387.044717,-387.03403,-387.033086,-387.080277,9
77007,CC1C(CC#N)C1(C)C,4.1932,87.15,-0.2717,0.0396,0.3113,0.192197,38.57,-367.228841,-367.218269,-367.217325,-367.264513,9
77008,CC1C(CC#N)C1(C)O,4.5948,79.74,-0.258,0.0363,0.2943,0.168437,37.461,-403.153725,-403.143433,-403.142489,-403.189104,9
77009,CC1N(CC#C)C1(C)C,1.5913,89.2,-0.2188,0.0504,0.2692,0.190099,40.075,-367.153536,-367.14267,-367.141726,-367.189226,9
77010,CC1N(CC#N)C1(C)C,4.7291,84.06,-0.2376,0.0303,0.2678,0.17984,37.971,-383.261804,-383.251302,-383.250358,-383.297512,9
77011,CN1C(CC#C)C1(C)C,1.3868,89.08,-0.2161,0.0536,0.2697,0.190123,40.066,-367.153543,-367.142603,-367.141659,-367.189462,9
77012,CN1C(CC#N)C1(C)C,4.431,83.97,-0.2301,0.0337,0.2637,0.179871,37.962,-383.261928,-383.251351,-383.250407,-383.297762,9
77013,CC1C(C#C)N1CC#C,1.5744,84.43,-0.2294,0.0296,0.259,0.143861,36.138,-364.707233,-364.697407,-364.696463,-364.74216,9
77014,CC1C(C#C)N1CC#N,4.9335,79.43,-0.2474,0.0142,0.2616,0.133675,33.963,-380.814886,-380.805462,-380.804518,-380.849715,9
77015,CC1C(C#N)N1CC#C,3.1526,79.1,-0.2538,0.0095,0.2633,0.133643,33.984,-380.813274,-380.803829,-380.802885,-380.847998,9
77016,CC1C(C#N)N1CC#N,5.6552,74.16,-0.2743,-0.007,0.2673,0.12331,31.928,-396.918984,-396.909894,-396.908949,-396.953632,9
77017,CC1C(CC#C)C1C#C,1.1186,87.44,-0.2422,0.0454,0.2876,0.156001,36.967,-348.6773,-348.66731,-348.666366,-348.712446,9
77018,CC1C(CC#C)C1C#N,4.1667,82.03,-0.2675,0.0271,0.2947,0.145885,34.733,-364.785215,-364.775627,-364.774682,-364.820141,9
77019,CC1C(CC#N)C1C#C,4.3263,82.36,-0.2558,0.033,0.2888,0.14583,34.782,-364.786048,-364.776449,-364.775505,-364.821062,9
77020,CC1C(CC#N)C1C#N,5.9626,77.02,-0.3004,0.0138,0.3143,0.135637,32.633,-380.892238,-380.883029,-380.882084,-380.926992,9
77021,CN1C(CC#C)C1C#C,0.9701,84.66,-0.2279,0.0271,0.255,0.144045,36.051,-364.708075,-364.698254,-364.69731,-364.742936,9
77022,CN1C(CC#C)C1C#N,2.7295,79.08,-0.2525,0.0066,0.2591,0.133771,33.943,-380.814183,-380.804717,-380.803773,-380.848922,9
77023,CN1C(CC#N)C1C#C,3.809,79.46,-0.2421,0.0122,0.2543,0.133863,33.89,-380.815815,-380.806401,-380.805457,-380.85042,9
77024,CN1C(CC#N)C1C#N,2.5373,73.93,-0.2673,-0.0084,0.259,0.123448,31.884,-396.920441,-396.911337,-396.910393,-396.955062,9
77025,NC1C(CC#N)C1C#N,5.4368,73.74,-0.2589,0.0087,0.2676,0.124671,32.258,-396.935095,-396.925986,-396.925042,-396.969814,9
77026,OC1C(CC#C)C1C#C,1.6536,81.17,-0.2502,0.0298,0.28,0.132284,35.622,-384.601271,-384.591539,-384.590595,-384.636349,9
77027,OC1C(CC#C)C1C#N,3.9324,74.83,-0.2656,0.0215,0.2872,0.12215,33.435,-400.707906,-400.698608,-400.697664,-400.742665,9
77028,OC1C(CC#N)C1C#C,5.0153,75.89,-0.266,0.0164,0.2824,0.121963,33.522,-400.710022,-400.700581,-400.699637,-400.745274,9
77029,OC1C(CC#N)C1C#N,6.0234,69.95,-0.2934,0.009,0.3023,0.111898,31.332,-416.815019,-416.806111,-416.805167,-416.849552,9
77030,CC1C(C=O)N1CC#C,1.8676,79.95,-0.2365,-0.0386,0.1978,0.144396,34.737,-401.88618,-401.8766,-401.875656,-401.92086,9
77031,CC1C(C=O)N1CC#N,4.9962,74.84,-0.2555,-0.053,0.2025,0.134233,32.59,-417.993482,-417.984315,-417.983371,-418.027944,9
77032,CC1C(CC#C)C1C=O,3.5141,82.62,-0.2434,-0.0183,0.2251,0.156408,35.674,-385.853219,-385.84337,-385.842425,-385.888581,9
77033,CC1C(CC#C)N1C=O,3.4891,79.48,-0.2472,0.0066,0.2538,0.144894,34.596,-401.909608,-401.899904,-401.89896,-401.944656,9
77034,CC1C(CC#N)C1C=O,5.8678,77.74,-0.2561,-0.0314,0.2247,0.146113,33.603,-401.960169,-401.950676,-401.949732,-401.995409,9
77035,CC1C(CC#N)N1C=O,4.7305,74.51,-0.2611,-0.0071,0.2539,0.134554,32.544,-418.015784,-418.006434,-418.00549,-418.050754,9
77036,CN1C(CC#C)C1C=O,1.502,80.07,-0.2353,-0.0422,0.193,0.144516,34.72,-401.886195,-401.876576,-401.875632,-401.920857,9
77037,CN1C(CC#N)C1C=O,4.1959,74.86,-0.2497,-0.0563,0.1934,0.134293,32.591,-417.993821,-417.984607,-417.983663,-418.028234,9
77038,OC1C(CC#C)C1C=O,2.4506,76.73,-0.2472,-0.0265,0.2207,0.132863,34.299,-421.777074,-421.767575,-421.766631,-421.812056,9
77039,OC1C(CC#N)C1C=O,2.8292,71.4,-0.2599,-0.0395,0.2204,0.122597,32.192,-437.884689,-437.87556,-437.874616,-437.919533,9
77040,CC1C(CC#C)CC1=O,2.4626,81.73,-0.2404,-0.0201,0.2203,0.156415,35.186,-385.869519,-385.85993,-385.858986,-385.904438,9
77041,CC1C(CC#C)NC1=O,3.2811,78.82,-0.2469,0.0325,0.2794,0.145853,34.443,-401.942563,-401.933072,-401.932127,-401.977463,9
77042,CC1C(CC#C)OC1=N,2.4063,79.56,-0.2601,0.0245,0.2846,0.145804,33.966,-401.919158,-401.90985,-401.908906,-401.953772,9
77043,CC1C(CC#C)OC1=O,4.0041,74.46,-0.2706,0.0071,0.2777,0.133798,32.934,-421.823353,-421.814196,-421.813252,-421.857878,9
77044,CC1C(CC#N)CC1=O,3.4531,76.59,-0.2528,-0.0327,0.2202,0.146172,33.089,-401.977259,-401.968037,-401.967093,-402.012044,9
77045,CC1C(CC#N)NC1=O,3.356,73.8,-0.2597,0.0175,0.2773,0.135612,32.33,-418.049659,-418.040578,-418.039634,-418.084257,9
77046,CC1C(CC#N)OC1=N,3.883,74.48,-0.2777,0.0111,0.2887,0.135545,31.875,-418.025889,-418.016965,-418.016021,-418.060316,9
77047,CC1C(CC#N)OC1=O,5.4278,69.44,-0.2873,-0.0068,0.2805,0.123511,30.863,-437.929397,-437.920617,-437.919673,-437.963745,9
77048,CC1N(CC#C)CC1=O,2.2626,79.6,-0.2376,-0.026,0.2116,0.144165,34.358,-401.903281,-401.893778,-401.892834,-401.938086,9
77049,CC1N(CC#N)CC1=O,3.345,74.53,-0.2572,-0.0388,0.2184,0.133915,32.295,-418.009542,-418.000411,-417.999467,-418.044186,9
77050,CN1C(CC#C)CC1=O,3.3554,79.41,-0.2418,0.034,0.2757,0.14586,33.967,-401.941375,-401.931889,-401.930945,-401.976159,9
77051,CN1C(CC#N)CC1=O,2.6405,74.46,-0.2561,0.0171,0.2733,0.135565,31.9,-418.048563,-418.039434,-418.03849,-418.083219,9
77052,NC1C(CC#C)OC1=N,1.4143,76.11,-0.2511,0.0141,0.2651,0.13507,33.557,-417.963157,-417.953926,-417.952982,-417.997764,9
77053,NC1C(CC#C)OC1=O,3.1771,71.04,-0.252,-0.0031,0.2489,0.123059,32.549,-437.86655,-437.857494,-437.85655,-437.900993,9
77054,NC1C(CC#N)NC1=O,4.0675,70.42,-0.2618,0.0096,0.2713,0.124813,31.87,-434.094533,-434.085556,-434.084612,-434.129099,9
77055,NC1C(CC#N)OC1=N,4.624,71.09,-0.2677,0.0013,0.269,0.124505,31.56,-434.070802,-434.061803,-434.060859,-434.105714,9
77056,NC1C(CC#N)OC1=O,5.4071,66.1,-0.269,-0.0173,0.2517,0.112577,30.583,-453.973299,-453.964504,-453.96356,-454.007868,9
77057,OC1C(CC#C)CC1=O,1.6847,74.31,-0.2551,-0.0337,0.2214,0.133017,33.796,-421.793116,-421.783838,-421.782894,-421.827673,9
77058,OC1C(CC#C)NC1=O,2.18,71.41,-0.2542,0.0143,0.2685,0.122359,33.061,-437.865014,-437.855805,-437.854861,-437.899647,9
77059,OC1C(CC#C)OC1=N,0.8761,72.26,-0.2651,0.0072,0.2723,0.122112,32.748,-437.841687,-437.832552,-437.831608,-437.876292,9
77060,OC1C(CC#C)OC1=O,2.8711,67.31,-0.2699,-0.0094,0.2606,0.11003,31.75,-457.743614,-457.734621,-457.733677,-457.778131,9
77061,OC1C(CC#N)CC1=O,2.8633,69.24,-0.2675,-0.047,0.2205,0.122712,31.719,-437.900845,-437.891927,-437.890983,-437.935298,9
77062,OC1C(CC#N)NC1=O,2.6116,66.52,-0.2665,0.002,0.2685,0.111993,31.035,-453.972336,-453.963477,-453.962533,-454.006837,9
77063,OC1C(CC#N)OC1=N,3.4263,67.29,-0.289,-0.0057,0.2833,0.111833,30.655,-453.948606,-453.939858,-453.938914,-453.983018,9
77064,OC1C(CC#N)OC1=O,5.1324,62.4,-0.2844,-0.0229,0.2615,0.099717,29.691,-473.849887,-473.841264,-473.84032,-473.88424,9
77065,CC1(C)CC(C#C)C1O,1.3201,84.31,-0.2474,0.0385,0.2859,0.179756,38.287,-387.055455,-387.045494,-387.04455,-387.089498,9
77066,CC1(C)CC(C#N)C1O,3.7217,79.91,-0.2761,0.0218,0.2979,0.169369,36.303,-403.161657,-403.151985,-403.151041,-403.195744,9
77067,CC1(C)NC(C#N)C1N,4.046,79.82,-0.247,0.0185,0.2655,0.170665,36.542,-399.322204,-399.312491,-399.311546,-399.356485,9
77068,CC1(C)NC(C#N)C1O,4.5286,76.36,-0.248,0.0124,0.2604,0.157558,35.88,-419.200757,-419.191088,-419.190144,-419.23493,9
77069,CC1(C)OC(C#C)C1O,0.5607,77.25,-0.2564,0.0159,0.2722,0.155541,36.793,-422.980905,-422.971097,-422.970153,-423.015122,9
77070,CC1(C)OC(C#N)C1N,3.5361,75.56,-0.2552,0.0042,0.2594,0.157817,35.817,-419.20671,-419.197035,-419.196091,-419.240924,9
77071,CC1(C)OC(C#N)C1O,4.3989,72.43,-0.2766,0.0006,0.2772,0.144716,35.083,-439.083751,-439.074044,-439.073099,-439.118793,9
77072,CC1(O)CC(C#C)C1O,2.4546,77.1,-0.251,0.0366,0.2875,0.156249,37.07,-422.983597,-422.973964,-422.97302,-423.017261,9
77073,CC1(O)CC(C#N)C1O,3.4564,72.11,-0.2704,0.0272,0.2976,0.145639,35.255,-439.089498,-439.080033,-439.079089,-439.123353,9
77074,CC1C(CC1(C)C)C#C,0.9197,92.71,-0.25,0.053,0.3031,0.203064,39.812,-351.12814,-351.117804,-351.116859,-351.162661,9
77075,CC1C(CC1(C)C)C#N,4.4157,87.11,-0.2958,0.0328,0.3286,0.192982,37.615,-367.23722,-367.227278,-367.226334,-367.271552,9
77076,CC1C(CC1(C)O)C#C,1.7503,85.7,-0.2496,0.0523,0.302,0.179375,38.697,-387.056907,-387.046825,-387.045881,-387.091191,9
77077,CC1C(CC1(C)O)C#N,5.1194,80.21,-0.2736,0.0329,0.3065,0.169258,36.508,-403.165677,-403.155984,-403.15504,-403.199771,9
77078,CC1C(NC1(C)C)C#N,3.4263,83.18,-0.2451,0.0191,0.2642,0.181503,36.983,-383.27744,-383.26762,-383.266676,-383.311636,9
77079,CC1C(OC1(C)C)C#C,1.9305,85.18,-0.2472,0.0274,0.2746,0.178764,38.339,-387.05379,-387.043555,-387.04261,-387.088846,9
77080,CC1C(OC1(C)C)C#N,4.7414,79.66,-0.272,0.0062,0.2782,0.168473,36.28,-403.160172,-403.150281,-403.149337,-403.195187,9
77081,CN1C(CC1(C)C)C#N,3.4286,82.94,-0.2282,0.0219,0.2501,0.181019,36.882,-383.27145,-383.261603,-383.260659,-383.305507,9
77082,CC1(C)CC(C=O)C1O,3.0129,78.69,-0.2483,-0.0376,0.2107,0.180419,36.49,-424.234385,-424.224708,-424.223764,-424.268485,9
77083,CC1(C)NC(C=O)C1O,4.3287,75.92,-0.2288,-0.0202,0.2087,0.168008,36.799,-440.271713,-440.26171,-440.260765,-440.306592,9
77084,CC1(C)OC(C=O)C1O,4.2562,72.18,-0.2422,-0.0289,0.2133,0.15499,36.067,-460.156064,-460.146027,-460.145083,-460.191325,9
77085,CC1(O)CC(C=O)C1O,1.7738,71.4,-0.2391,-0.041,0.1981,0.156838,35.34,-460.163389,-460.154017,-460.153073,-460.197108,9
77086,CC1C(CC1(C)C)C=O,3.0616,87.16,-0.2427,-0.0201,0.2226,0.203004,38.568,-388.305959,-388.295643,-388.294699,-388.341128,9
77087,CC1C(CC1(C)O)C=O,3.4104,80.35,-0.2441,-0.0204,0.2238,0.179397,37.441,-424.235379,-424.225325,-424.224381,-424.27021,9
77088,CC1C(OC1(C)C)C=O,3.6365,79.56,-0.2412,-0.0248,0.2164,0.178716,37.039,-424.231469,-424.221294,-424.220349,-424.266733,9
77089,CC1N(CC1(C)C)C=O,4.3773,84.69,-0.2374,0.0277,0.265,0.192473,37.266,-404.37485,-404.364695,-404.363751,-404.410338,9
77090,CC1N(CC1(C)O)C=O,4.3812,77.74,-0.2385,0.0257,0.2642,0.168491,36.31,-440.302163,-440.292197,-440.291253,-440.3373,9
77091,CC1C(CC11CC1)C#C,0.7328,90.22,-0.2504,0.0512,0.3016,0.180986,36.049,-349.902969,-349.893666,-349.892722,-349.936851,9
77092,CC1C(CC11CC1)C#N,4.2545,84.62,-0.2822,0.0308,0.313,0.170878,33.863,-366.011769,-366.002855,-366.001911,-366.045466,9
77093,CC1C(CC11CN1)C#N,4.3048,81.02,-0.2564,0.0286,0.285,0.1597,32.92,-382.05363,-382.044893,-382.043949,-382.087188,9
77094,CC1C(CC11CO1)C#C,1.6369,82.67,-0.2547,0.047,0.3018,0.157019,34.386,-385.829076,-385.820028,-385.819084,-385.862803,9
77095,CC1C(CC11CO1)C#N,4.2102,77.22,-0.2761,0.0262,0.3023,0.146864,32.224,-401.936906,-401.928242,-401.927297,-401.970443,9
77096,CC1C(NC11CC1)C#N,3.292,80.48,-0.2344,0.0165,0.2509,0.159182,33.338,-382.048603,-382.039747,-382.038803,-382.082471,9
77097,CC1C(OC11CC1)C#C,1.8445,82.7,-0.2325,0.023,0.2555,0.156691,34.559,-385.822876,-385.813773,-385.812829,-385.856922,9
77098,CC1C(OC11CC1)C#N,4.4898,77.11,-0.2532,0.0018,0.255,0.146378,32.501,-401.928603,-401.919849,-401.918904,-401.962564,9
77099,CN1C(CC11CC1)C#N,3.2351,80.1,-0.2219,0.0194,0.2413,0.158731,33.213,-382.041806,-382.032965,-382.032021,-382.075355,9
77100,NC1C(CC11CN1)C#N,5.1252,77.91,-0.2445,0.0318,0.2763,0.148831,32.619,-398.097983,-398.089351,-398.088407,-398.131371,9
77101,NC1C(CC11CO1)C#N,4.9806,74.0,-0.2489,0.0296,0.2784,0.136126,31.846,-417.980726,-417.972213,-417.971268,-418.014019,9
77102,NC1C(NC11CC1)C#N,4.5384,77.79,-0.2356,0.0139,0.2495,0.148322,32.993,-398.092874,-398.08408,-398.083136,-398.127054,9
77103,NC1C(OC11CC1)C#N,5.3339,74.1,-0.2535,0.0023,0.2558,0.135555,32.166,-417.972847,-417.964215,-417.963271,-418.00649,9
77104,OC1C(CC11CC1)C#C,0.6694,83.58,-0.2436,0.0473,0.2909,0.157557,34.792,-385.828857,-385.819821,-385.818877,-385.862473,9
77105,OC1C(CC11CC1)C#N,3.2102,78.16,-0.2714,0.0273,0.2986,0.147419,32.604,-401.9374,-401.928762,-401.927817,-401.970806,9
77106,OC1C(CC11CN1)C#C,1.753,79.87,-0.242,0.0448,0.2868,0.146398,33.834,-401.870983,-401.862132,-401.861188,-401.904428,9
77107,OC1C(CC11CN1)C#N,3.1844,74.57,-0.2584,0.0248,0.2832,0.136229,31.655,-417.97901,-417.970559,-417.969615,-418.012238,9
77108,OC1C(CC11CO1)C#C,1.5303,75.95,-0.2494,0.043,0.2924,0.133489,33.188,-421.753519,-421.74472,-421.743776,-421.786986,9
77109,OC1C(CC11CO1)C#N,2.9415,70.68,-0.2747,0.0228,0.2975,0.123323,31.016,-437.861096,-437.852695,-437.85175,-437.894346,9
77110,OC1C(NC11CC1)C#N,2.9849,74.68,-0.2371,0.0083,0.2453,0.135647,32.081,-417.971907,-417.9633,-417.962355,-418.005635,9
77111,OC1C(OC11CC1)C#C,2.299,76.25,-0.2342,0.0188,0.253,0.133108,33.353,-421.74614,-421.737295,-421.736351,-421.779861,9
77112,OC1C(OC11CC1)C#N,3.7982,70.84,-0.2554,-0.0027,0.2527,0.122776,31.297,-437.851398,-437.842914,-437.841969,-437.884947,9
77113,CC1C(CC11CC1)C=O,2.8833,84.6,-0.2429,-0.0215,0.2214,0.180881,34.85,-387.080551,-387.071225,-387.070281,-387.115173,9
77114,CC1C(CC11CO1)C=O,2.0447,77.42,-0.2525,-0.0271,0.2254,0.157023,33.153,-423.00704,-422.998014,-422.997069,-423.04131,9
77115,CC1C(OC11CC1)C=O,2.8794,76.81,-0.238,-0.0332,0.2048,0.156361,33.57,-423.002341,-422.993128,-422.992184,-423.037208,9
77116,CC1N(CC11CC1)C=O,4.2698,82.18,-0.2389,0.0254,0.2643,0.170307,33.583,-403.148681,-403.139597,-403.138653,-403.182962,9
77117,CC1N(CC11CN1)C=O,4.7673,78.63,-0.2434,0.0205,0.2639,0.158973,32.718,-419.189441,-419.180494,-419.17955,-419.223666,9
77118,CC1N(CC11CO1)C=O,3.9778,74.77,-0.2469,0.0163,0.2632,0.146174,32.006,-439.072175,-439.063321,-439.062376,-439.106345,9
77119,CN1C(CC11CC1)C=O,1.6476,79.9,-0.2039,-0.0313,0.1726,0.168868,34.037,-403.109196,-403.100033,-403.099088,-403.143685,9
77120,OC1C(CC11CC1)C=O,1.5003,77.35,-0.2447,-0.0242,0.2204,0.157416,33.537,-423.00637,-422.99728,-422.996336,-423.040818,9
77121,OC1C(CC11CN1)C=O,1.4766,73.75,-0.2461,-0.0281,0.218,0.146355,32.547,-439.048824,-439.039933,-439.038989,-439.083075,9
77122,OC1C(CC11CO1)C=O,2.4671,69.9,-0.256,-0.0312,0.2249,0.133389,31.94,-458.931171,-458.922285,-458.921341,-458.965604,9
77123,OC1C(NC11CC1)C=O,1.6522,74.05,-0.2258,-0.0319,0.1939,0.146396,32.547,-439.048563,-439.039833,-439.038889,-439.082515,9
77124,OC1C(OC11CC1)C=O,3.615,70.93,-0.2392,-0.0295,0.2097,0.132881,32.166,-458.922311,-458.913447,-458.912503,-458.956544,9
77125,CC(=O)C1CC(=O)C1O,5.015,69.51,-0.24,-0.0362,0.2039,0.133306,32.787,-458.986492,-458.977457,-458.976513,-459.020903,9
77126,CC(=O)C1NC(=N)C1O,1.9995,70.29,-0.2475,-0.0252,0.2224,0.134256,33.405,-455.151327,-455.14201,-455.141065,-455.185829,9
77127,CC(=O)C1NC(=O)C1O,3.7878,65.73,-0.2555,-0.0321,0.2234,0.121836,32.742,-475.054132,-475.044724,-475.04378,-475.089789,9
77128,CC(=O)C1OC(=N)C1O,4.2037,67.57,-0.2605,-0.0535,0.207,0.122322,31.72,-475.028965,-475.020133,-475.019189,-475.063522,9
77129,CC(=O)C1OC(=O)C1O,5.0094,62.52,-0.272,-0.0607,0.2113,0.11041,30.579,-494.932869,-494.924242,-494.923298,-494.967236,9
77130,CC1C(CC1=O)C(C)=O,3.5222,77.59,-0.2437,-0.0241,0.2196,0.155991,34.775,-423.064027,-423.054221,-423.053277,-423.099958,9
77131,CC1C(CC1=O)C(N)=O,4.7684,73.87,-0.24,-0.0144,0.2256,0.1458,34.433,-439.13648,-439.126783,-439.125838,-439.172062,9
77132,CC1C(NC1=[NH2+])C([O-])=O,6.2049,70.29,-0.2399,0.0088,0.2487,0.135687,33.074,-455.178765,-455.169678,-455.168734,-455.213018,9
77133,CC1C(NC1=O)C(C)=O,4.5595,73.47,-0.2483,-0.0281,0.2202,0.145189,34.126,-439.132488,-439.122756,-439.121812,-439.168013,9
77134,CC1C(NC1=O)C(N)=O,5.727,69.74,-0.2468,0.0125,0.2593,0.134821,33.879,-455.203795,-455.194094,-455.19315,-455.239904,9
77135,CC1C(OC1=N)C(C)=O,0.5868,74.04,-0.2534,-0.0302,0.2233,0.145162,33.676,-439.109324,-439.099821,-439.098877,-439.144667,9
77136,CC1C(OC1=N)C(N)=O,1.9155,70.34,-0.2527,0.0157,0.2685,0.135384,33.032,-455.184225,-455.1751,-455.174155,-455.218781,9
77137,CC1C(OC1=O)C(C)=O,1.2907,69.06,-0.2618,-0.0351,0.2267,0.133183,32.635,-459.013454,-459.004112,-459.003167,-459.04868,9
77138,CC1C(OC1=O)C(N)=O,0.9176,65.32,-0.2607,-0.0029,0.2578,0.123461,31.941,-475.088536,-475.079595,-475.078651,-475.12298,9
77139,CC1N(CC1=O)C(C)=O,2.2723,74.62,-0.2492,-0.0394,0.2098,0.144805,33.83,-439.124764,-439.115089,-439.114145,-439.160002,9
77140,CC1N(CC1=O)C(N)=O,3.1065,70.58,-0.2513,-0.0345,0.2168,0.134808,33.092,-455.188352,-455.17922,-455.178276,-455.222564,9
77141,CN1C(CC1=[NH2+])C([O-])=O,12.1153,72.91,-0.1813,-0.0365,0.1447,0.134828,33.319,-455.144466,-455.135219,-455.134275,-455.179081,9
77142,CN1C(CC1=O)C(C)=O,4.5611,74.6,-0.2413,-0.0287,0.2126,0.145296,33.623,-439.129761,-439.120026,-439.119082,-439.165336,9
77143,CN1C(CC1=O)C(N)=O,5.8552,71.09,-0.2414,0.0107,0.2521,0.135208,33.217,-455.201204,-455.191681,-455.190737,-455.236564,9
77144,NC(=O)C1CC(=O)C1O,6.3046,66.04,-0.234,-0.0234,0.2106,0.123199,32.302,-475.059865,-475.051048,-475.050103,-475.093919,9
77145,NC(=O)C1NC(=N)C1O,1.1619,66.5,-0.2469,0.0055,0.2525,0.125047,32.049,-471.222968,-471.214377,-471.213433,-471.256589,9
77146,NC(=O)C1NC(=O)C1O,2.667,61.85,-0.2542,-0.001,0.2532,0.112571,31.455,-491.125619,-491.116932,-491.115987,-491.159604,9
77147,NC(=O)C1OC(=N)C1O,2.7047,63.16,-0.2547,-0.003,0.2517,0.112278,31.166,-491.098355,-491.089745,-491.088801,-491.13268,9
77148,NC(=O)C1OC(=O)C1O,5.5943,58.46,-0.2606,-0.0153,0.2454,0.099971,30.355,-510.998808,-510.99021,-510.989266,-511.03311,9
77149,NC1C(NC1=O)C(N)=O,4.316,66.27,-0.2317,0.0153,0.247,0.124543,33.221,-471.247575,-471.238282,-471.237338,-471.282392,9
77150,[NH3+]C1C(NC1=O)C([O-])=O,3.6559,62.54,-0.2448,-0.0025,0.2424,0.112639,31.3,-491.122658,-491.113856,-491.112912,-491.157075,9
77151,NC1C(OC1=N)C(N)=O,4.1238,67.91,-0.251,-0.0021,0.2488,0.124358,32.821,-471.221436,-471.212178,-471.211234,-471.256898,9
77152,NC1C(OC1=O)C(N)=O,4.4806,62.66,-0.2505,-0.0095,0.241,0.112422,31.744,-491.125299,-491.116262,-491.115318,-491.160846,9
77153,CC1C(CC1=O)C1CC1,2.8934,83.67,-0.2338,-0.0136,0.2202,0.181169,34.768,-387.092083,-387.082766,-387.081822,-387.126715,9
77154,CC1C(CC1=O)C1CO1,3.4283,76.21,-0.2386,-0.0147,0.2239,0.157447,32.812,-423.015218,-423.006251,-423.005306,-423.049491,9
77155,CC1C(CC1=O)N1CC1,3.2797,80.83,-0.2358,-0.015,0.2208,0.16927,33.78,-403.127405,-403.118288,-403.117344,-403.161764,9
77156,CC1C(NC1=O)C1CC1,3.841,80.62,-0.2398,0.0392,0.279,0.170756,33.962,-403.164949,-403.155784,-403.15484,-403.199431,9
77157,CC1C(NC1=O)C1CN1,3.3009,76.37,-0.2468,0.0209,0.2678,0.159826,32.655,-419.204209,-419.195364,-419.19442,-419.238184,9
77158,CC1C(NC1=O)C1CO1,4.4693,72.98,-0.2464,0.0312,0.2776,0.146833,32.043,-439.084435,-439.075592,-439.074648,-439.118645,9
77159,CC1C(OC1=N)C1CC1,2.9688,81.61,-0.2565,0.0328,0.2892,0.170873,33.405,-403.1435,-403.134549,-403.133605,-403.177659,9
77160,CC1C(OC1=N)C1CN1,2.2881,77.04,-0.252,0.0209,0.2729,0.15979,32.271,-419.182968,-419.174239,-419.173295,-419.21684,9
77161,CC1C(OC1=N)C1CO1,3.2955,73.6,-0.2634,0.0275,0.2909,0.14693,31.496,-439.063537,-439.054921,-439.053976,-439.097383,9
77162,CC1C(OC1=O)C1CC1,4.3517,76.31,-0.2641,0.0151,0.2792,0.158873,32.381,-423.048005,-423.039208,-423.038264,-423.08207,9
77163,CC1C(OC1=O)C1CN1,3.4239,72.0,-0.2557,0.0024,0.2581,0.147801,31.241,-439.087238,-439.078659,-439.077715,-439.121034,9
77164,CC1C(OC1=O)C1CO1,4.3387,68.53,-0.2723,0.0092,0.2815,0.134978,30.444,-458.968078,-458.959624,-458.95868,-459.001826,9
77165,CC1N(CC1=O)C1CC1,2.5275,81.12,-0.2312,-0.0214,0.2097,0.169193,33.874,-403.128588,-403.119479,-403.118535,-403.162816,9
77166,CN1C(CC1=O)C1CC1,3.9075,81.45,-0.2379,0.0415,0.2794,0.170766,33.443,-403.162458,-403.153264,-403.15232,-403.197049,9
77167,CN1C(CC1=O)C1CN1,3.4479,78.0,-0.2432,0.0347,0.2779,0.159596,32.43,-419.201192,-419.192169,-419.191225,-419.235654,9
77168,CN1C(CC1=O)C1CO1,3.3617,74.19,-0.2472,0.0326,0.2798,0.146739,31.721,-439.082549,-439.073591,-439.072646,-439.117088,9
77169,NC1C(OC1=N)C1CC1,1.8455,78.26,-0.2433,0.0244,0.2677,0.16008,33.001,-419.18613,-419.177252,-419.176308,-419.220279,9
77170,NC1C(OC1=N)C1CN1,1.6506,73.65,-0.2472,0.0132,0.2604,0.149001,31.879,-435.225643,-435.216992,-435.216048,-435.259473,9
77171,NC1C(OC1=N)C1CO1,2.333,70.18,-0.2489,0.0192,0.2681,0.136212,31.077,-455.106427,-455.097906,-455.096962,-455.140199,9
77172,NC1C(OC1=O)C1CC1,3.2853,72.95,-0.2411,0.0068,0.2479,0.148057,32.009,-439.089747,-439.081031,-439.080087,-439.123779,9
77173,NC1C(OC1=O)C1CN1,2.5025,68.6,-0.2483,-0.0054,0.2429,0.137015,30.873,-455.129049,-455.120568,-455.119624,-455.162736,9
77174,NC1C(OC1=O)C1CO1,3.2391,65.1,-0.248,0.001,0.249,0.124206,30.075,-475.01014,-475.001781,-475.000837,-475.043805,9
77175,OC1C(CC1=O)C1CC1,2.374,76.92,-0.2456,-0.0255,0.2201,0.157705,33.514,-423.013618,-423.004541,-423.003597,-423.047978,9
77176,OC1C(CC1=O)C1CN1,0.9204,73.5,-0.2442,-0.0315,0.2128,0.146479,32.541,-439.053183,-439.044237,-439.043292,-439.087527,9
77177,OC1C(CC1=O)C1CO1,2.9154,69.26,-0.2515,-0.027,0.2245,0.133938,31.578,-458.936863,-458.928145,-458.9272,-458.970808,9
77178,OC1C(CC1=O)N1CC1,2.548,73.93,-0.2471,-0.0283,0.2187,0.1457,32.579,-439.048948,-439.040044,-439.039099,-439.08309,9
77179,OC1C(NC1=N)C1CN1,3.3011,74.25,-0.2483,0.0147,0.2631,0.148334,32.336,-435.220102,-435.211359,-435.210415,-435.253983,9
77180,OC1C(NC1=N)C1CO1,3.8969,70.8,-0.2456,0.0216,0.2672,0.135434,31.676,-455.099987,-455.091298,-455.090353,-455.133929,9
77181,OC1C(NC1=O)C1CC1,2.9614,73.56,-0.2439,0.0228,0.2667,0.147089,32.735,-439.084969,-439.076005,-439.075061,-439.119283,9
77182,OC1C(NC1=O)C1CN1,2.2795,69.16,-0.2501,0.0071,0.2572,0.136075,31.487,-455.123814,-455.11512,-455.114176,-455.157822,9
77183,OC1C(NC1=O)C1CO1,4.4708,65.86,-0.2525,0.0096,0.2621,0.123104,30.941,-475.003852,-474.995081,-474.994137,-475.038327,9
77184,OC1C(OC1=N)C1CC1,1.8641,74.66,-0.2665,0.0173,0.2837,0.146988,32.344,-439.06386,-439.054987,-439.054043,-439.098205,9
77185,OC1C(OC1=N)C1CN1,1.0659,69.88,-0.2549,0.0061,0.2611,0.135988,31.161,-455.102696,-455.094092,-455.093148,-455.136614,9
77186,OC1C(OC1=N)C1CO1,2.0519,66.38,-0.2711,0.0122,0.2833,0.123153,30.379,-474.983487,-474.974993,-474.974049,-475.017387,9
77187,OC1C(OC1=O)C1CC1,3.399,69.42,-0.2609,0.0002,0.2611,0.134991,31.31,-458.966224,-458.957545,-458.956601,-459.000345,9
77188,OC1C(OC1=O)C1CN1,2.1666,64.92,-0.2583,-0.0118,0.2465,0.124033,30.12,-475.004936,-474.99654,-474.995596,-475.038616,9
77189,OC1C(OC1=O)C1CO1,3.127,61.39,-0.2662,-0.0055,0.2607,0.111208,29.329,-494.886009,-494.877723,-494.876779,-494.9197,9
77190,CC1C(CC1C#C)C#C,0.4026,88.93,-0.252,0.035,0.287,0.156749,36.038,-348.682846,-348.673323,-348.672379,-348.717041,9
77191,CC1C(CC1C#N)C#C,3.5714,83.32,-0.2692,0.0176,0.2868,0.146551,33.88,-364.791051,-364.781897,-364.780953,-364.825108,9
77192,CC1C(CC1C#N)C#N,2.1447,77.68,-0.3179,-0.0015,0.3163,0.136342,31.765,-380.897542,-380.888757,-380.887812,-380.931431,9
77193,CC1C(NC1C#N)C#C,4.2169,79.77,-0.2562,-0.0004,0.2558,0.135146,33.14,-380.826693,-380.817646,-380.816702,-380.860698,9
77194,CC1C(NC1C#N)C#N,1.6237,74.27,-0.2806,-0.0198,0.2608,0.124765,31.145,-396.931792,-396.923088,-396.922144,-396.965609,9
77195,CC1C(OC1C#C)C#C,2.0178,81.99,-0.2559,0.0014,0.2574,0.132596,34.337,-384.599189,-384.589826,-384.588882,-384.633843,9
77196,CC1C(OC1C#N)C#C,4.2242,76.38,-0.277,-0.0184,0.2586,0.122256,32.308,-400.704586,-400.695576,-400.694632,-400.738953,9
77197,CC1C(OC1C#N)C#N,2.7261,70.72,-0.3105,-0.0399,0.2706,0.111882,30.301,-416.807609,-416.798931,-416.797987,-416.841952,9
77198,CN1C(CC1C#C)C#C,0.6396,85.71,-0.2256,0.0194,0.245,0.144882,35.093,-364.714459,-364.705046,-364.704102,-364.748545,9
77199,CN1C(CC1C#N)C#C,4.1502,79.94,-0.2443,-0.0001,0.2442,0.134651,32.994,-380.821318,-380.812257,-380.811313,-380.855274,9
77200,CN1C(CC1C#N)C#N,1.5123,74.55,-0.2648,-0.0186,0.2462,0.12428,31.026,-396.926626,-396.917883,-396.916939,-396.960447,9
77201,NC1C(CC1C#N)C#N,3.0438,74.59,-0.2677,-0.0021,0.2656,0.125532,31.361,-396.94378,-396.93517,-396.934226,-396.97743,9
77202,NC1C(NC1C#N)C#C,3.4643,76.5,-0.2552,-0.0026,0.2526,0.124305,32.7,-396.871967,-396.863045,-396.862101,-396.90596,9
77203,NC1C(NC1C#N)C#N,0.6414,71.09,-0.2732,-0.0217,0.2515,0.113861,30.762,-412.976849,-412.968241,-412.967297,-413.010726,9
77204,NC1C(OC1C#N)C#C,3.4863,73.22,-0.2606,-0.0191,0.2415,0.111514,31.855,-416.75046,-416.741673,-416.740729,-416.78439,9
77205,NC1C(OC1C#N)C#N,3.0763,67.6,-0.2811,-0.0403,0.2408,0.101129,29.877,-432.853405,-432.844959,-432.844015,-432.887176,9
77206,OC1C(CC1C#C)C#C,1.2891,82.02,-0.2469,0.0323,0.2792,0.133078,34.856,-384.605585,-384.596284,-384.59534,-384.639616,9
77207,OC1C(CC1C#N)C#C,3.0242,76.03,-0.2748,0.0091,0.2839,0.123028,32.467,-400.713957,-400.705143,-400.704199,-400.747723,9
77208,OC1C(CC1C#N)C#N,2.5613,71.06,-0.2978,-0.004,0.2938,0.112562,30.636,-416.819569,-416.810984,-416.81004,-416.8533,9
77209,OC1C(NC1C#C)C#C,1.417,78.68,-0.24,0.0116,0.2516,0.12167,34.041,-400.644409,-400.635155,-400.634211,-400.678983,9
77210,OC1C(NC1C#N)C#C,4.2386,72.93,-0.2611,-0.0068,0.2543,0.111608,31.795,-416.74977,-416.741016,-416.740072,-416.783769,9
77211,OC1C(NC1C#N)C#N,2.564,67.84,-0.2776,-0.0219,0.2557,0.10079,30.135,-432.851113,-432.842519,-432.841575,-432.88506,9
77212,OC1C(OC1C#C)C#C,2.566,75.35,-0.2524,-0.0005,0.2519,0.108846,33.214,-420.520282,-420.511115,-420.51017,-420.554621,9
77213,OC1C(OC1C#N)C#C,4.5339,69.65,-0.2793,-0.0225,0.2568,0.098497,31.089,-436.626311,-436.617524,-436.61658,-436.660761,9
77214,OC1C(OC1C#N)C#N,3.2178,64.11,-0.3126,-0.0437,0.2689,0.088088,29.11,-452.728729,-452.720283,-452.719338,-452.762945,9
77215,CC1C(CC1C#C)C=O,2.5581,83.18,-0.248,-0.0283,0.2197,0.156682,34.809,-385.859632,-385.850112,-385.849168,-385.894517,9
77216,CC1C(CC1C#N)C=O,3.5756,77.67,-0.2616,-0.0415,0.2201,0.146428,32.714,-401.967018,-401.957844,-401.9569,-402.0018,9
77217,CC1C(CN1C=O)C#C,3.8382,81.26,-0.245,0.0203,0.2653,0.145826,33.723,-401.928958,-401.919554,-401.91861,-401.963933,9
77218,CC1C(CN1C=O)C#N,3.8451,75.87,-0.2595,0.0053,0.2648,0.135573,31.629,-418.034668,-418.025634,-418.02469,-418.069435,9
77219,CC1C(NC1C#N)C=O,4.1611,73.79,-0.2589,-0.0466,0.2123,0.135278,31.757,-418.007185,-417.998262,-417.997318,-418.041375,9
77220,CC1C(OC1C#C)C=O,3.7552,75.97,-0.2501,-0.032,0.218,0.132512,33.029,-421.775911,-421.766599,-421.765654,-421.811034,9
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77295,CC1C(CC=O)OC1=O,3.0553,69.6,-0.2622,-0.0365,0.2257,0.133769,31.77,-459.001138,-458.991976,-458.991031,-459.036407,9
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77309,CN1C(CN=C1N)C#N,4.6613,74.08,-0.2208,0.0155,0.2363,0.137652,32.067,-414.214054,-414.205213,-414.204269,-414.247809,9
77310,CC1=CCC(C=O)C1O,2.6489,77.74,-0.2452,-0.018,0.2273,0.158129,33.677,-423.052697,-423.043502,-423.042558,-423.087104,9
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77325,CN1C(CCC1=O)C#C,3.3483,78.31,-0.2413,0.0262,0.2675,0.147543,32.857,-401.963997,-401.955054,-401.95411,-401.997833,9
77326,CN1C(CCC1=O)C#N,3.5699,73.31,-0.2585,0.0083,0.2668,0.137109,30.902,-418.069893,-418.061263,-418.060318,-418.103624,9
77327,CN1C(CNC1=O)C#C,3.6113,74.56,-0.2408,0.0307,0.2715,0.136578,32.177,-418.01927,-418.010519,-418.009574,-418.052734,9
77328,CN1C(CNC1=O)C#N,4.2767,69.6,-0.2595,0.0106,0.2702,0.126123,30.244,-434.124762,-434.116325,-434.115381,-434.158097,9
77329,CN1C(COC1=N)C#C,3.1679,75.71,-0.2265,0.0261,0.2526,0.135964,32.094,-417.988896,-417.980119,-417.979175,-418.022545,9
77330,CN1C(COC1=N)C#N,3.6882,70.8,-0.2446,0.0058,0.2504,0.12547,30.175,-434.093792,-434.085316,-434.084372,-434.127341,9
77331,CN1C(COC1=O)C#C,4.5628,70.67,-0.256,0.0191,0.2751,0.124059,30.921,-437.896867,-437.888238,-437.887294,-437.930546,9
77332,CN1C(COC1=O)C#N,4.2411,65.82,-0.2754,-0.0022,0.2732,0.113572,29.009,-454.000821,-453.992499,-453.991554,-454.034382,9
77333,NC1C(CNC1=O)C#N,3.6077,69.77,-0.2466,0.008,0.2546,0.126462,30.953,-434.117367,-434.108799,-434.107855,-434.150927,9
77334,NC1C(COC1=N)C#N,4.3201,70.25,-0.2624,-0.0018,0.2606,0.126249,30.392,-434.086944,-434.078564,-434.07762,-434.120471,9
77335,NC1C(COC1=O)C#C,2.6521,70.61,-0.2472,0.0009,0.2482,0.124417,31.617,-437.885655,-437.87706,-437.876116,-437.919068,9
77336,NC1C(COC1=O)C#N,1.492,65.63,-0.2643,-0.0154,0.2489,0.114036,29.644,-453.990922,-453.98263,-453.981685,-454.02427,9
77337,OC1C(CCC1=O)C#C,2.5594,74.67,-0.2554,-0.0355,0.2199,0.134517,32.707,-421.822043,-421.813371,-421.812426,-421.855492,9
77338,OC1C(CCC1=O)C#N,4.2051,69.36,-0.2746,-0.0508,0.2238,0.124244,30.636,-437.928795,-437.92047,-437.919526,-437.962096,9
77339,OC1C(CNC1=O)C#C,3.5085,71.37,-0.2567,0.0152,0.272,0.124224,31.875,-437.891955,-437.883449,-437.882504,-437.92517,9
77340,OC1C(CNC1=O)C#N,4.2446,66.26,-0.2741,-0.0009,0.2732,0.113895,29.828,-453.997907,-453.989746,-453.988802,-454.030968,9
77341,OC1C(COC1=N)C#C,2.3261,72.45,-0.2674,0.0092,0.2766,0.123922,31.561,-437.865626,-437.857226,-437.856282,-437.898732,9
77342,OC1C(COC1=N)C#N,3.6952,67.28,-0.2922,-0.0072,0.285,0.113575,29.514,-453.970979,-453.962925,-453.961981,-454.003932,9
77343,OC1C(COC1=O)C#C,2.8534,67.19,-0.2743,-0.0079,0.2663,0.111742,30.602,-457.765585,-457.757311,-457.756367,-457.798646,9
77344,OC1C(COC1=O)C#N,1.8355,62.19,-0.297,-0.0245,0.2724,0.10136,28.591,-473.870114,-473.862171,-473.861227,-473.90304,9
77345,OC1C(NCC1=O)C#C,2.0334,71.24,-0.2385,-0.0405,0.198,0.123146,32.05,-437.85593,-437.847359,-437.846415,-437.889279,9
77346,OC1C(NCC1=O)C#N,3.5481,65.97,-0.2592,-0.0566,0.2026,0.112759,30.064,-453.960682,-453.952442,-453.951498,-453.99389,9
77347,OC1C(OCC1=O)C#C,1.1725,66.54,-0.2487,-0.044,0.2046,0.110417,31.119,-457.729548,-457.721018,-457.720073,-457.763355,9
77348,OC1C(OCC1=O)C#N,2.4026,61.72,-0.2676,-0.0609,0.2066,0.099883,29.212,-473.833897,-473.82566,-473.824716,-473.86771,9
77349,CC1C(CCC1=O)C=O,1.7621,76.72,-0.2457,-0.0302,0.2155,0.157775,33.069,-423.077238,-423.068112,-423.067168,-423.111914,9
77350,CC1C(CNC1=O)C=O,2.5715,73.49,-0.2475,-0.0355,0.212,0.147508,32.221,-439.146008,-439.13704,-439.136096,-439.180461,9
77351,CC1C(COC1=N)C=O,2.1519,73.82,-0.26,-0.0343,0.2257,0.147234,31.823,-439.116491,-439.107568,-439.106624,-439.1512,9
77352,CC1C(COC1=O)C=O,1.7749,69.35,-0.2675,-0.0451,0.2224,0.135102,30.874,-459.021195,-459.012509,-459.011565,-459.0554,9
77353,CC1C(NCC1=O)C=O,1.4101,73.08,-0.2308,-0.0378,0.193,0.146745,32.204,-439.115048,-439.106136,-439.105192,-439.149245,9
77354,CC1C(OCC1=O)C=O,2.1375,68.27,-0.2512,-0.0461,0.2051,0.133721,31.389,-458.990264,-458.981392,-458.980448,-459.024928,9
77355,CC1N(CCC1=O)C=O,1.3908,73.71,-0.2491,-0.0384,0.2107,0.147277,31.847,-439.144074,-439.135227,-439.134282,-439.178466,9
77356,CN1C(CCC1=O)C=O,4.5367,73.27,-0.2385,-0.038,0.2005,0.147465,31.625,-439.143037,-439.134172,-439.133228,-439.17716,9
77357,CN1C(CNC1=O)C=O,2.3109,69.9,-0.2364,-0.0414,0.1951,0.136114,31.315,-455.19797,-455.188981,-455.188037,-455.232725,9
77358,CN1C(COC1=N)C=O,1.024,71.52,-0.2364,-0.0474,0.189,0.135663,31.118,-455.168243,-455.159383,-455.158439,-455.202587,9
77359,CN1C(COC1=O)C=O,2.0544,66.42,-0.26,-0.053,0.2071,0.123813,29.94,-475.075709,-475.067039,-475.066094,-475.109954,9
77360,OC1C(CCC1=O)C=O,1.7091,69.25,-0.256,-0.039,0.217,0.134564,31.414,-459.00132,-458.99263,-458.991685,-459.035452,9
77361,OC1C(CNC1=O)C=O,2.0426,65.89,-0.2574,-0.0354,0.222,0.124336,30.559,-475.071273,-475.062787,-475.061843,-475.105061,9
77362,OC1C(COC1=N)C=O,1.4058,66.64,-0.2681,-0.0391,0.229,0.123914,30.313,-475.044302,-475.035873,-475.034929,-475.07811,9
77363,OC1C(COC1=O)C=O,1.5437,61.76,-0.2729,-0.0456,0.2273,0.111731,29.366,-494.944069,-494.935765,-494.934821,-494.97785,9
77364,OC1C(NCC1=O)C=O,0.6404,66.27,-0.242,-0.0451,0.197,0.123391,30.664,-475.038492,-475.030046,-475.029102,-475.072036,9
77365,OC1C(OCC1=O)C=O,1.5038,61.56,-0.258,-0.0513,0.2067,0.109977,30.113,-494.90891,-494.900245,-494.8993,-494.944193,9
77366,CC12C3CC(C)(C13)C2O,1.5525,82.2,-0.2449,0.078,0.3229,0.181569,35.089,-387.054693,-387.045811,-387.044866,-387.087376,9
77367,CC12C3CC(C)(C1O)N23,1.6295,78.91,-0.2401,0.0656,0.3056,0.169902,34.278,-403.107034,-403.098182,-403.097238,-403.139776,9
77368,CC12C3CC(O)(C13)C2O,1.3979,75.2,-0.2426,0.0735,0.3161,0.158227,33.705,-422.980717,-422.972246,-422.971302,-423.012957,9
77369,CC12C3N1CC3(C)C2O,2.9262,78.85,-0.2291,0.0657,0.2948,0.169849,34.21,-403.093104,-403.084324,-403.08338,-403.125736,9
77370,CC12C3N1CC3(O)C2O,2.0758,71.47,-0.2329,0.0647,0.2976,0.146526,32.805,-439.019642,-439.011297,-439.010353,-439.051829,9
77371,CC12C3OC(C)(C13)C2O,2.0634,74.66,-0.2311,0.0817,0.3128,0.157747,33.221,-422.976106,-422.967646,-422.966702,-423.008494,9
77372,CC12CC3C1C3(O)C2O,1.3127,74.97,-0.2404,0.07,0.3105,0.158016,33.867,-422.975256,-422.966737,-422.965793,-423.007515,9
77373,CC12OC3C1C3(O)C2O,1.0475,66.88,-0.2225,0.0718,0.2943,0.134151,32.021,-458.895805,-458.887695,-458.886751,-458.927821,9
77374,CC1C2(C)C3CC1(C)C23,0.261,89.56,-0.2357,0.0909,0.3266,0.204921,36.366,-351.124309,-351.115168,-351.114224,-351.157193,9
77375,CC1C2(C)C3CC1(C)N23,1.6464,85.66,-0.2339,0.0848,0.3187,0.193451,35.47,-367.179618,-367.170554,-367.16961,-367.212526,9
77376,CC1C2(C)C3CC1(O)C23,1.1427,82.02,-0.2327,0.0728,0.3055,0.181117,35.345,-387.049306,-387.040302,-387.039358,-387.08219,9
77377,CC1C2(C)C3N2CC13C,1.7923,85.71,-0.2271,0.0833,0.3104,0.193253,35.514,-367.164405,-367.155346,-367.154402,-367.197305,9
77378,CC1C2(C)C3N2CC13O,2.1581,78.28,-0.2236,0.0629,0.2865,0.169286,34.547,-403.088832,-403.079829,-403.078884,-403.121957,9
77379,CC1C2(C)C3OC1(C)C23,1.6492,82.01,-0.2213,0.0879,0.3092,0.180515,35.101,-387.044052,-387.035068,-387.034124,-387.07688,9
77380,CC1C2(O)C3CC1(C)C23,1.1137,81.9,-0.2358,0.0761,0.312,0.18135,35.203,-387.046,-387.037172,-387.036228,-387.078585,9
77381,CC1C2(O)C3CC1(O)C23,2.3362,74.46,-0.2401,0.0638,0.3039,0.15754,34.172,-422.970432,-422.961771,-422.960827,-423.002951,9
77382,CC1C2(O)C3OC1(C)C23,0.5541,74.28,-0.2164,0.0706,0.287,0.156957,33.911,-422.964785,-422.956129,-422.955185,-422.997294,9
77383,OC1C2(O)C3CC1(O)C23,1.5125,67.58,-0.2431,0.0684,0.3115,0.134624,32.524,-458.901698,-458.893582,-458.892638,-458.933558,9
77384,CC12C(O)C3(C)C1CC23,1.3971,82.97,-0.2456,0.0723,0.318,0.181292,34.905,-387.028253,-387.019382,-387.018438,-387.060945,9
77385,CC12C(O)C3(C)C1CN23,1.3819,79.74,-0.2258,0.0659,0.2917,0.169331,34.298,-403.0616,-403.052761,-403.051817,-403.094305,9
77386,CC12C(O)C3(C)C1OC23,2.4709,75.52,-0.2262,0.0696,0.2958,0.156887,33.682,-422.941343,-422.93261,-422.931666,-422.974019,9
77387,CC12C(O)C3(O)C1CC23,2.6023,75.38,-0.2469,0.0628,0.3097,0.157658,33.777,-422.952999,-422.944377,-422.943433,-422.985472,9
77388,CC12C(O)C3(O)C1NC23,1.1957,71.45,-0.2212,0.0562,0.2775,0.146543,32.923,-438.987365,-438.978893,-438.977949,-439.019774,9
77389,CC12C(O)C3(O)C1OC23,1.1152,67.76,-0.233,0.0674,0.3003,0.133586,32.26,-458.867167,-458.858843,-458.857899,-458.899455,9
77390,CC1C2(C)C3CC2C13C,0.1554,90.44,-0.2706,0.0897,0.3602,0.204588,36.196,-351.101702,-351.092576,-351.091632,-351.134562,9
77391,CC1C2(C)C3CC2C13O,1.471,82.78,-0.249,0.0717,0.3207,0.181202,34.955,-387.028078,-387.019241,-387.018297,-387.060688,9
77392,CC1C2(C)C3CN2C13C,1.6177,86.81,-0.222,0.0848,0.3068,0.192847,35.511,-367.137449,-367.128404,-367.12746,-367.17028,9
77393,CC1C2(C)C3NC2C13O,1.7044,78.92,-0.2267,0.0778,0.3044,0.169995,34.042,-403.064342,-403.055725,-403.054781,-403.096798,9
77394,CC1C2(C)C3OC2C13C,1.9417,82.57,-0.2255,0.0826,0.3081,0.180328,34.951,-387.015876,-387.006906,-387.005961,-387.048716,9
77395,CC1C2(C)C3OC2C13O,2.9606,74.97,-0.2252,0.0633,0.2884,0.156674,33.803,-422.939271,-422.930523,-422.929579,-422.971964,9
77396,CC1C2(O)C3CC2C13O,2.6078,75.18,-0.2423,0.057,0.2993,0.157685,33.781,-422.951187,-422.94261,-422.941666,-422.983586,9
77397,CC1C2(O)C3NC2C13O,1.7161,71.3,-0.2234,0.0588,0.2822,0.146559,32.813,-438.987264,-438.978933,-438.977989,-439.019483,9
77398,CC1C2(O)C3OC2C13O,4.0606,67.42,-0.2223,0.0477,0.27,0.133024,32.672,-458.859381,-458.85087,-458.849925,-458.891889,9
77399,CN1C2(C)C3CC2C13C,0.9441,86.96,-0.2048,0.0887,0.2935,0.19264,35.542,-367.132765,-367.123776,-367.122832,-367.165451,9
77400,CN1C2(C)C3NC2C13C,1.3446,83.2,-0.2088,0.0818,0.2905,0.181263,34.787,-383.166467,-383.157599,-383.156655,-383.199098,9
77401,CN1C2(C)C3OC2C13C,1.4249,79.21,-0.2172,0.0748,0.292,0.168197,34.317,-403.044123,-403.035291,-403.034346,-403.07678,9
77402,OC1C2(O)C3CC2C13O,2.0499,67.74,-0.2421,0.0526,0.2947,0.134128,32.587,-458.876092,-458.867753,-458.866809,-458.908316,9
77403,OC1C2(O)C3NC2C13O,0.8104,64.01,-0.226,0.0576,0.2836,0.123229,31.427,-474.913142,-474.905121,-474.904177,-474.945104,9
77404,OC1C2(O)C3OC2C13O,2.1019,60.21,-0.2317,0.0542,0.2859,0.110037,31.017,-494.788153,-494.78015,-494.779205,-494.820149,9
77405,CC12C3CC3C1(C)C2O,1.2616,82.73,-0.2338,0.0733,0.3071,0.181348,35.593,-387.050468,-387.041366,-387.040422,-387.083396,9
77406,CC12C3NC3C1(C)C2O,0.858,79.27,-0.2288,0.0586,0.2875,0.169253,35.2,-403.084585,-403.075115,-403.074171,-403.118971,9
77407,CC12C3OC3C1(C)C2O,0.8044,74.89,-0.2487,0.0521,0.3008,0.156481,34.514,-422.966709,-422.957378,-422.956433,-423.000603,9
77408,CC12C3CC3C1(O)C2O,2.0411,75.46,-0.2302,0.0605,0.2907,0.158288,33.867,-422.974263,-422.965681,-422.964737,-423.006711,9
77409,CC12C(O)C1(O)C1CN21,2.527,72.08,-0.2305,0.0506,0.2811,0.146385,33.12,-439.009288,-439.000811,-438.999867,-439.041654,9
77410,CC12C3NC3C1(O)C2O,2.0287,71.7,-0.2286,0.0626,0.2912,0.146921,33.069,-439.013082,-439.004637,-439.003693,-439.045467,9
77411,CC12C3OC3C1(O)C2O,0.5131,67.36,-0.2405,0.0542,0.2947,0.134016,32.426,-458.893847,-458.885471,-458.884527,-458.926222,9
77412,CC12C3CN3C1(C)C2O,0.6911,79.12,-0.2222,0.0682,0.2904,0.16956,34.8,-403.087121,-403.078134,-403.07719,-403.11997,9
77413,CC1C2(C)C3CC3C12C,0.281,89.9,-0.1955,0.0869,0.2824,0.204333,37.349,-351.089945,-351.080367,-351.079423,-351.123445,9
77414,CC1C2(C)C3CC3C12O,1.0458,82.56,-0.2008,0.0806,0.2814,0.180608,36.234,-387.012809,-387.003498,-387.002554,-387.046081,9
77415,CC1C2(C)C3CN3C12C,1.5476,86.67,-0.2101,0.0745,0.2845,0.192625,36.468,-367.131243,-367.121806,-367.120862,-367.164632,9
77416,CC1C2(C)C3NC3C12C,1.6877,86.53,-0.197,0.0806,0.2776,0.192313,36.734,-367.131432,-367.121835,-367.120891,-367.165187,9
77417,CC1C2(C)C3NC3C12O,0.9535,79.14,-0.2028,0.0735,0.2762,0.168725,35.542,-403.053894,-403.044557,-403.043613,-403.08765,9
77418,CC1C2(C)C3OC3C12C,1.9174,82.26,-0.2167,0.065,0.2817,0.179651,35.961,-387.017916,-387.008363,-387.007419,-387.05191,9
77419,CC1C2(C)C3OC3C12O,0.9439,74.9,-0.2222,0.0607,0.2829,0.155999,34.779,-422.939653,-422.930392,-422.929448,-422.973512,9
77420,CC1C2(O)C3CN3C12C,2.5396,79.39,-0.2143,0.069,0.2833,0.169,35.308,-403.053016,-403.043869,-403.042925,-403.086148,9
77421,CC1C2(O)C3CC3C12O,2.2768,75.28,-0.2066,0.073,0.2796,0.15668,35.214,-422.932602,-422.923503,-422.922559,-422.965731,9
77422,CC1C2(O)C3NC3C12O,1.2623,72.19,-0.1988,0.0654,0.2641,0.144788,34.564,-438.973127,-438.963961,-438.963016,-439.006715,9
77423,CC1C2(O)C3OC3C12O,1.732,67.8,-0.2199,0.0536,0.2736,0.132449,33.635,-458.85953,-458.850658,-458.849714,-458.892583,9
77424,CN1C2(C)C3CC3C12C,0.6937,87.09,-0.2033,0.0787,0.282,0.192035,36.802,-367.127916,-367.118486,-367.117542,-367.161132,9
77425,CN1C2(C)C3NC3C12C,2.0325,83.67,-0.1959,0.0732,0.2691,0.180126,36.157,-383.169075,-383.159672,-383.158727,-383.202396,9
77426,CN1C2(C)C3OC3C12C,1.6168,79.49,-0.211,0.0573,0.2683,0.167532,35.338,-403.05473,-403.045424,-403.04448,-403.088031,9
77427,OC1C2(O)C3CC3C12O,0.5117,68.16,-0.2016,0.0651,0.2668,0.13327,33.801,-458.863779,-458.85509,-458.854146,-458.89638,9
77428,OC1C2(O)C3NC3C12O,1.9782,64.21,-0.2188,0.0574,0.2762,0.122307,32.217,-474.907934,-474.899714,-474.89877,-474.940122,9
77429,OC1C2(O)C3OC3C12O,0.4141,60.05,-0.2339,0.042,0.2759,0.109592,31.704,-494.78926,-494.78109,-494.780146,-494.821406,9
77430,CC12C(O)C1(O)CC2=O,3.7604,70.35,-0.2401,-0.0127,0.2273,0.13333,33.764,-458.945552,-458.936553,-458.935609,-458.97886,9
77431,CC12CC(=O)C1(C)C2O,4.0009,77.34,-0.2363,-0.0062,0.2301,0.156457,35.46,-423.023932,-423.014329,-423.013385,-423.057957,9
77432,CC12CC(=O)C1(O)C2O,1.7807,70.82,-0.2395,-0.0134,0.226,0.13289,34.148,-458.948837,-458.939486,-458.938541,-458.982816,9
77433,CC12NC(=N)C1(O)C2N,2.2627,75.89,-0.2172,0.0173,0.2345,0.146589,35.39,-435.21545,-435.205916,-435.204972,-435.249332,9
77434,CC12NC(=N)C1(O)C2O,2.7845,71.5,-0.2211,0.0101,0.2313,0.133863,34.489,-455.096286,-455.087026,-455.086082,-455.129826,9
77435,CC12NC(=O)C1(C)C2O,4.4554,73.48,-0.2325,0.0147,0.2472,0.145653,34.598,-439.084833,-439.075516,-439.074571,-439.118342,9
77436,CC12NC(=O)C1(N)C2O,2.1545,69.91,-0.2273,0.0103,0.2376,0.135573,33.328,-455.133711,-455.124975,-455.124031,-455.16655,9
77437,CC12NC(=O)C1(O)C2O,1.8179,66.5,-0.2369,0.0034,0.2402,0.12235,32.947,-475.005535,-474.996742,-474.995798,-475.038497,9
77438,CC12OC(=N)C1(C)C2O,3.3648,74.57,-0.2436,0.0238,0.2674,0.145237,34.566,-439.063095,-439.053777,-439.052833,-439.096652,9
77439,CC12OC(=N)C1(N)C2O,1.9875,71.12,-0.2401,0.0189,0.259,0.1351,33.368,-455.111389,-455.102639,-455.101695,-455.144261,9
77440,CC12OC(=N)C1(O)C2O,0.8805,67.68,-0.25,0.0126,0.2626,0.121728,33.091,-474.983107,-474.974208,-474.973264,-475.016252,9
77441,CC12OC(=O)C1(C)C2O,4.4914,69.24,-0.2559,0.0064,0.2623,0.133185,33.563,-458.967101,-458.957892,-458.956948,-459.000677,9
77442,CC12OC(=O)C1(N)C2N,3.9351,70.28,-0.233,0.0103,0.2434,0.135332,33.918,-455.134552,-455.125419,-455.124475,-455.167953,9
77443,CC12OC(=O)C1(N)C2O,3.4464,65.79,-0.2488,0.0012,0.25,0.123015,32.382,-475.014851,-475.006231,-475.005287,-475.047701,9
77444,CC12OC(=O)C1(O)C2O,2.9407,62.41,-0.2593,-0.0053,0.2539,0.109792,31.979,-494.885607,-494.876921,-494.875977,-494.918603,9
77445,CC1C2(C)CC(=O)C12C,3.398,84.4,-0.2323,-0.0024,0.2299,0.18011,36.677,-387.101829,-387.09197,-387.091025,-387.136043,9
77446,CC1C2(C)CC(=O)C12O,3.6693,77.31,-0.2312,-0.0079,0.2233,0.156497,35.496,-423.021959,-423.012412,-423.011468,-423.055806,9
77447,CC1C2(C)NC(=N)C12O,2.5828,78.87,-0.2295,0.0147,0.2442,0.15793,35.366,-419.180225,-419.170839,-419.169895,-419.213793,9
77448,CC1C2(C)NC(=O)C12C,3.8006,80.33,-0.2353,0.0143,0.2496,0.169204,35.829,-403.162544,-403.15292,-403.151976,-403.196371,9
77449,CC1C2(C)NC(=O)C12O,3.7899,73.16,-0.2324,0.0071,0.2395,0.145536,34.68,-439.081567,-439.072226,-439.071282,-439.115097,9
77450,CC1C2(C)OC(=N)C12C,2.8926,81.62,-0.2504,0.0259,0.2762,0.168862,35.781,-403.142722,-403.133097,-403.132152,-403.176594,9
77451,CC1C2(C)OC(=N)C12N,1.8458,78.16,-0.2344,0.0227,0.2571,0.1582,35.279,-419.187862,-419.178467,-419.177523,-419.221432,9
77452,CC1C2(C)OC(=N)C12O,2.5928,74.57,-0.2526,0.0191,0.2717,0.145166,34.623,-439.061502,-439.052181,-439.051237,-439.095033,9
77453,CC1C2(C)OC(=O)C12C,4.3616,76.32,-0.2617,0.0081,0.2698,0.156884,34.733,-423.046332,-423.036877,-423.035932,-423.080114,9
77454,CC1C2(C)OC(=O)C12N,3.4926,72.84,-0.2388,0.005,0.2438,0.146182,34.271,-439.091185,-439.081968,-439.081024,-439.124639,9
77455,CC1C2(C)OC(=O)C12O,4.2513,69.29,-0.2575,0.0007,0.2582,0.133206,33.549,-458.9646,-458.955483,-458.954539,-458.997989,9
77456,CC1C2(O)CC(=O)C12C,4.037,77.46,-0.2316,-0.0044,0.2272,0.156239,35.657,-423.02277,-423.013038,-423.012094,-423.057021,9
77457,CC1C2(O)CC(=O)C12O,4.1786,70.38,-0.2305,-0.0099,0.2206,0.13268,34.407,-458.941388,-458.932059,-458.931115,-458.975083,9
77458,CN1C2(C)CC(=O)C12C,2.526,81.16,-0.2242,-0.0141,0.2101,0.167955,36.001,-403.135213,-403.125439,-403.124495,-403.169388,9
77459,OC1C2(O)CC(=O)C12O,3.3375,70.13,-0.1963,-0.0337,0.1626,0.110164,32.094,-494.872419,-494.863659,-494.862715,-494.905968,9
77460,CC12C(O)C1(O)CC2O,2.4049,71.97,-0.2361,0.0534,0.2896,0.156775,36.139,-460.121022,-460.111532,-460.110588,-460.154603,9
77461,CC12CC(O)C1(C)C2O,0.7929,79.21,-0.2344,0.0628,0.2972,0.179977,37.77,-424.197847,-424.187861,-424.186917,-424.23189,9
77462,CC12CC(O)C1(O)C2O,1.8351,71.98,-0.2248,0.052,0.2767,0.156805,36.166,-460.122803,-460.11326,-460.112315,-460.156397,9
77463,CC1C2(C)CC(C)C12C,0.2296,93.75,-0.2307,0.0812,0.3119,0.227232,40.294,-352.346647,-352.336121,-352.335177,-352.381003,9
77464,CC1C2(C)CC(C)C12O,1.149,86.39,-0.2298,0.0772,0.307,0.203546,39.225,-388.271076,-388.260731,-388.259787,-388.305351,9
77465,CC1C2(C)CC(O)C12C,1.3486,86.79,-0.2356,0.0738,0.3094,0.203737,39.021,-388.275107,-388.264847,-388.263903,-388.309251,9
77466,CC1C2(C)CC(O)C12O,0.8498,79.37,-0.2376,0.0735,0.3111,0.180213,37.849,-424.199181,-424.189204,-424.18826,-424.233067,9
77467,CC1C2(C)OC(C)C12C,1.5576,86.66,-0.2219,0.0821,0.304,0.203129,38.819,-388.271627,-388.261348,-388.260403,-388.305816,9
77468,CC1C2(C)OC(C)C12O,1.9119,79.43,-0.221,0.074,0.295,0.179578,37.638,-424.193851,-424.183874,-424.18293,-424.227755,9
77469,CC1C2(O)CC(C)C12C,1.1415,86.24,-0.2344,0.0763,0.3107,0.203626,39.179,-388.269689,-388.259388,-388.258444,-388.303881,9
77470,CC1C2(O)CC(C)C12O,2.2052,79.05,-0.2169,0.0723,0.2892,0.179814,38.114,-424.191142,-424.18101,-424.180066,-424.225292,9
77471,CC1C2(O)CC(O)C12C,1.24,79.3,-0.2392,0.0697,0.309,0.180026,37.932,-424.197813,-424.187772,-424.186828,-424.231808,9
77472,CC1C2(O)CC(O)C12O,1.07,71.99,-0.2205,0.0678,0.2883,0.156435,36.736,-460.119116,-460.109336,-460.108391,-460.152966,9
77473,CC1C2(O)CN(C)C12C,1.8756,83.44,-0.1941,0.0738,0.268,0.191498,38.447,-404.301939,-404.291669,-404.290725,-404.336185,9
77474,CC1CC2(C)C(O)C12C,1.4943,86.47,-0.2305,0.076,0.3064,0.203678,39.059,-388.274466,-388.264219,-388.263275,-388.308523,9
77475,CC1CC2(C)C(O)C12O,1.7221,79.04,-0.2332,0.0629,0.2962,0.180044,37.935,-424.197411,-424.187369,-424.186425,-424.231388,9
77476,CC1CC2(O)C(O)C12C,1.8195,79.0,-0.2326,0.0642,0.2968,0.179964,37.988,-424.196284,-424.186237,-424.185293,-424.230214,9
77477,CC1CC2(O)C(O)C12O,0.4289,71.72,-0.2234,0.0649,0.2883,0.156526,36.649,-460.120348,-460.110647,-460.109703,-460.15403,9
77478,CC1OC2(C)C(O)C12C,1.8522,78.95,-0.2257,0.0774,0.3031,0.179904,37.22,-424.198302,-424.188486,-424.187542,-424.232044,9
77479,CC1OC2(C)C(O)C12O,0.9794,71.71,-0.2248,0.0715,0.2963,0.156379,36.013,-460.119823,-460.110311,-460.109367,-460.153284,9
77480,CN1C2(C)CC(O)C12C,2.0421,83.57,-0.2235,0.0702,0.2937,0.191605,38.351,-404.311583,-404.301391,-404.300447,-404.345753,9
77481,CN1CC2(O)C(O)C12C,2.4523,76.21,-0.1967,0.0604,0.2571,0.167899,37.211,-440.227297,-440.217304,-440.21636,-440.261252,9
77482,OC1C2(O)CC(O)C12O,1.561,64.09,-0.2339,0.0579,0.2918,0.133685,34.746,-496.049966,-496.040914,-496.03997,-496.082941,9
77483,CC12CC(C)(C1O)C2=O,2.7683,76.38,-0.2295,0.0004,0.23,0.156645,35.345,-423.002089,-422.992533,-422.991589,-423.035908,9
77484,CC12CC(O)(C1O)C2=O,1.3551,68.84,-0.2361,-0.0006,0.2355,0.133229,33.943,-458.92856,-458.919261,-458.918317,-458.962462,9
77485,CC12NC(C)(C1O)C2=O,1.4188,73.55,-0.2359,-0.0054,0.2304,0.14594,33.863,-439.045891,-439.036837,-439.035893,-439.07919,9
77486,CC12OC(C)(C1O)C2=O,1.403,69.8,-0.2445,-0.0197,0.2248,0.132546,33.571,-458.920679,-458.911609,-458.910665,-458.954033,9
77487,CC1C2(C)CC1(C)C2=O,3.0449,83.78,-0.2269,0.0172,0.2441,0.180465,36.377,-387.077752,-387.067997,-387.067053,-387.111745,9
77488,CC1C2(C)CC1(O)C2=O,1.9234,76.2,-0.234,0.0083,0.2424,0.156676,35.296,-423.002395,-422.992729,-422.991784,-423.036691,9
77489,CC1C2(C)NC1(C)C2=O,1.973,80.87,-0.2341,0.0107,0.2449,0.168948,35.658,-403.118418,-403.108834,-403.10789,-403.15218,9
77490,CC1C2(C)OC1(C)C2=O,2.848,76.96,-0.242,-0.001,0.241,0.15561,35.339,-422.995237,-422.98565,-422.984706,-423.029048,9
77491,CC1C2(O)CC1(O)C2=O,0.7516,68.73,-0.2339,0.0003,0.2343,0.132889,34.225,-458.923569,-458.914042,-458.913097,-458.958018,9
77492,CN1C2(C)CC1(C)C2=O,2.0216,81.15,-0.2344,0.0115,0.246,0.168311,35.726,-403.11233,-403.102755,-403.101811,-403.145976,9
77493,OC1C2(O)CC1(O)C2=O,1.4994,61.37,-0.2368,-0.0088,0.228,0.109465,32.829,-494.847991,-494.838915,-494.837971,-494.881764,9
77494,CC12CC(C)(C1O)C2O,2.3982,79.18,-0.2427,0.0684,0.3111,0.180205,37.572,-424.184851,-424.175048,-424.174104,-424.218477,9
77495,CC12CC(O)(C1O)C2O,2.1287,71.59,-0.2414,0.0678,0.3092,0.156838,36.245,-460.111973,-460.102454,-460.101509,-460.145385,9
77496,CC12NC(C)(C1O)C2O,3.0613,76.0,-0.2418,0.0675,0.3094,0.169322,36.161,-440.229586,-440.220199,-440.219255,-440.262856,9
77497,CC12OC(C)(C1O)C2O,2.2951,72.19,-0.245,0.0604,0.3055,0.156269,35.8,-460.109457,-460.100071,-460.099127,-460.142766,9
77498,CC1C2(C)CC1(C)C2C,0.1274,94.0,-0.2755,0.0879,0.3634,0.2272,40.042,-352.328345,-352.317958,-352.317014,-352.362595,9
77499,CC1C2(C)CC1(C)C2O,1.5427,86.45,-0.2426,0.0725,0.315,0.203657,38.835,-388.256694,-388.246572,-388.245627,-388.290678,9
77500,CC1C2(C)CC1(O)C2C,1.2612,86.48,-0.2471,0.0799,0.327,0.203854,38.769,-388.255517,-388.245429,-388.244485,-388.289533,9
77501,CC1C2(C)CC1(O)C2O,1.6368,78.98,-0.245,0.0713,0.3163,0.180417,37.439,-424.184017,-424.174256,-424.173312,-424.217663,9
77502,CC1C2(C)OC1(C)C2C,1.7383,86.68,-0.2263,0.0882,0.3145,0.202482,39.052,-388.252636,-388.242366,-388.241422,-388.286798,9
77503,CC1C2(C)OC1(C)C2O,1.6315,79.52,-0.2305,0.0694,0.2999,0.179033,37.734,-424.180468,-424.170508,-424.169564,-424.214299,9
77504,CC1C2(O)CC1(O)C2C,2.3125,79.0,-0.2369,0.0683,0.3053,0.18039,37.556,-424.17938,-424.169563,-424.168618,-424.213224,9
77505,CC1C2(O)CC1(O)C2O,1.6909,71.34,-0.2416,0.0596,0.3012,0.156954,36.181,-460.108035,-460.098586,-460.097642,-460.141443,9
77506,CN1C2(C)CC1(C)C2O,1.9585,83.91,-0.1938,0.0697,0.2635,0.191236,38.4,-404.281474,-404.271343,-404.270399,-404.315514,9
77507,OC1C2(O)CC1(O)C2O,2.8283,63.94,-0.2398,0.0573,0.2971,0.133437,34.934,-496.03422,-496.025078,-496.024133,-496.067241,9
77508,CC12CC(C)(C=C1)C2O,1.4187,83.04,-0.2331,0.0037,0.2367,0.181753,35.279,-387.07194,-387.063216,-387.062272,-387.104339,9
77509,CC12CC(O)(C=C1)C2O,2.7511,75.58,-0.2383,-0.0018,0.2366,0.158082,34.175,-422.995939,-422.987496,-422.986552,-423.028047,9
77510,CC12NC(C)(C=C1)C2O,0.447,79.35,-0.2286,-0.0012,0.2274,0.170135,34.636,-403.110314,-403.101666,-403.100721,-403.142712,9
77511,CC12OC(C)(C=C1)C2O,1.7367,75.68,-0.2316,0.0063,0.2379,0.156599,34.737,-422.990953,-422.981996,-422.981051,-423.023769,9
77512,CC1C2(C)CC1(C)C=C2,0.2553,90.26,-0.2189,0.0201,0.239,0.20479,37.025,-351.138143,-351.128994,-351.128049,-351.170841,9
77513,CC1C2(C)CC1(O)C=C2,1.1063,82.8,-0.2246,0.0149,0.2394,0.181131,35.926,-387.064053,-387.055105,-387.054161,-387.096641,9
77514,CC1C2(C)OC1(C)C=C2,1.5643,82.61,-0.2287,0.0075,0.2362,0.180311,35.845,-387.065251,-387.056253,-387.055309,-387.09789,9
77515,CC1C2(O)CC1(O)C=C2,2.3082,75.47,-0.2304,0.0097,0.2401,0.157454,34.812,-422.988534,-422.979816,-422.978872,-423.020966,9
77516,OC1C2(O)CC1(O)C=C2,3.6842,68.76,-0.2378,0.0047,0.2425,0.133789,33.609,-458.914097,-458.905588,-458.904643,-458.946418,9
77517,CC12CC(C)(CC1)C2O,1.4452,84.98,-0.2442,0.0659,0.3102,0.205812,36.845,-388.29944,-388.290242,-388.289297,-388.33226,9
77518,CC12CC(C)(OC1)C2O,1.4716,78.02,-0.2383,0.0813,0.3195,0.182044,35.0,-424.222218,-424.213452,-424.212507,-424.254714,9
77519,CC12CC(O)(CC1)C2O,1.2227,77.8,-0.2491,0.074,0.3231,0.182371,35.584,-424.226079,-424.217204,-424.21626,-424.258577,9
77520,CC12CC(O)(CO1)C2O,2.1684,71.05,-0.2361,0.0624,0.2985,0.157998,34.214,-460.141456,-460.132795,-460.131851,-460.173835,9
77521,CC12CCC(C)(O1)C2O,1.2799,77.96,-0.2492,0.0831,0.3323,0.181905,35.152,-424.22684,-424.218053,-424.217108,-424.259342,9
77522,CC1C2(C)CC1(C)CC2,0.1153,92.42,-0.2692,0.0818,0.351,0.229374,37.965,-352.368798,-352.359454,-352.358509,-352.401651,9
77523,CC1C2(C)CC1(C)OC2,1.6263,85.4,-0.2293,0.0797,0.309,0.204938,36.732,-388.288999,-388.27976,-388.278816,-388.321922,9
77524,CC1C2(C)CC1(O)CC2,1.1982,85.05,-0.2477,0.0764,0.3241,0.205802,36.845,-388.295235,-388.28609,-388.285146,-388.327988,9
77525,CC1C2(O)CC1(C)OC2,1.2406,78.09,-0.2345,0.0628,0.2973,0.18129,35.618,-424.213251,-424.204225,-424.203281,-424.246051,9
77526,CC1C2(C)CCC1(C)O2,1.5664,85.07,-0.2362,0.0834,0.3196,0.204866,36.885,-388.299756,-388.290449,-388.289505,-388.332787,9
77527,CC1C2(O)CC1(O)CC2,2.4399,77.79,-0.2417,0.0728,0.3145,0.182188,35.719,-424.220529,-424.211614,-424.21067,-424.253138,9
77528,OC1C2(O)CC1(O)CC2,3.3964,70.43,-0.2474,0.0637,0.3111,0.158728,34.34,-460.145066,-460.136468,-460.135523,-460.17738,9
77529,CC12CC(C1)(C#C)C2O,1.5805,84.2,-0.2421,0.0426,0.2847,0.157288,35.084,-385.814034,-385.805037,-385.804093,-385.847121,9
77530,CC12CC(C1)(C#N)C2O,3.6835,78.56,-0.2774,0.0239,0.3013,0.147371,32.754,-401.923376,-401.914849,-401.913905,-401.956145,9
77531,CC12CC(N1)(C#C)C2O,2.3095,80.92,-0.2435,0.0276,0.2711,0.146367,33.682,-401.854629,-401.846059,-401.845115,-401.887326,9
77532,CC12CC(N1)(C#N)C2N,3.7526,79.3,-0.2439,0.012,0.2559,0.148578,32.841,-398.07861,-398.070114,-398.06917,-398.111328,9
77533,CC12CC(N1)(C#N)C2O,4.9695,75.16,-0.2702,0.0066,0.2767,0.13611,31.592,-417.959554,-417.95134,-417.950396,-417.992089,9
77534,CC12CC(O1)(C#C)C2O,1.6744,77.11,-0.2491,0.0123,0.2613,0.133123,33.376,-421.733071,-421.724492,-421.723547,-421.765795,9
77535,CC12CC(O1)(C#N)C2N,3.9431,75.44,-0.2497,-0.0024,0.2472,0.135278,32.561,-417.956175,-417.947671,-417.946727,-417.98891,9
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77537,CC1C2(C)CC1(C2)C#C,0.9182,91.38,-0.2515,0.0483,0.2997,0.180948,36.225,-349.886872,-349.877634,-349.87669,-349.920183,9
77538,CC1C2(C)CC1(C2)C#N,4.5669,85.48,-0.2974,0.0286,0.326,0.17084,34.07,-365.994635,-365.98577,-365.984826,-366.027763,9
77539,CC1C2(C)CC1(N2)C#N,4.8433,81.98,-0.2563,0.012,0.2683,0.159113,33.511,-382.027644,-382.01884,-382.017896,-382.060765,9
77540,CC1C2(C)CC1(O2)C#C,2.0587,83.97,-0.2352,0.0194,0.2546,0.156097,35.284,-385.800996,-385.791835,-385.790891,-385.834318,9
77541,CC1C2(C)CC1(O2)C#N,5.0304,78.18,-0.2582,-0.002,0.2561,0.145794,33.242,-401.905155,-401.896343,-401.895399,-401.938305,9
77542,CC1C2(O)CC1(C2)C#C,1.0869,83.7,-0.2488,0.0457,0.2945,0.1575,35.002,-385.813561,-385.804641,-385.803697,-385.846578,9
77543,CC1C2(O)CC1(C2)C#N,4.1056,78.04,-0.2786,0.0257,0.3043,0.147377,32.823,-401.920838,-401.912302,-401.911358,-401.953659,9
77544,CN1C2(C)CC1(C2)C#N,4.5814,82.35,-0.2344,0.0122,0.2466,0.158477,33.58,-382.017478,-382.008709,-382.007765,-382.050448,9
77545,NC1C2(O)CC1(C2)C#N,5.2347,74.58,-0.2449,0.0291,0.274,0.136383,32.588,-417.965559,-417.957054,-417.95611,-417.998381,9
77546,OC1C2(O)CC1(C2)C#C,2.6228,76.54,-0.2424,0.0429,0.2853,0.133753,33.907,-421.739247,-421.730537,-421.729593,-421.772087,9
77547,OC1C2(O)CC1(C2)C#N,5.0762,70.97,-0.2738,0.0231,0.2969,0.123642,31.702,-437.845878,-437.837561,-437.836616,-437.878512,9
77548,CC12CC(C1)(C=O)C2O,2.3178,77.38,-0.2504,-0.0342,0.2162,0.157735,33.503,-422.991497,-422.982605,-422.981661,-423.025079,9
77549,CC12CC(N1)(C=O)C2O,3.0693,74.63,-0.2466,-0.0379,0.2087,0.146321,32.557,-439.029961,-439.021331,-439.020387,-439.063247,9
77550,CC12CC(O1)(C=O)C2O,2.7986,70.71,-0.2537,-0.0433,0.2104,0.132892,32.353,-458.908313,-458.899605,-458.898661,-458.941845,9
77551,CC1C2(C)CC1(C2)C=O,3.0281,84.93,-0.242,-0.0245,0.2175,0.180941,35.03,-387.061702,-387.052402,-387.051458,-387.095713,9
77552,CC1C2(C)CC1(O2)C=O,2.7902,77.37,-0.2455,-0.0373,0.2082,0.155798,34.306,-422.977083,-422.967725,-422.966781,-423.011488,9
77553,CC1C2(O)CC1(C2)C=O,2.2373,77.57,-0.2493,-0.0273,0.222,0.157468,33.818,-422.989032,-422.980024,-422.97908,-423.022775,9
77554,CN1C2(C)CC1(C2)C=O,3.3559,81.66,-0.2192,-0.0302,0.189,0.168654,34.518,-403.086898,-403.077757,-403.076812,-403.120441,9
77555,OC1C2(O)CC1(C2)C=O,3.0263,70.59,-0.2497,-0.0294,0.2203,0.133843,32.643,-458.915407,-458.906679,-458.905735,-458.948794,9
77556,CC1(C)C2CC2(O)C1O,2.6287,78.36,-0.2341,0.0657,0.2998,0.17999,37.761,-424.196664,-424.186991,-424.186047,-424.23008600000003,9
77557,CC1(O)C2CC2(O)C1O,2.3321,71.31,-0.238,0.0691,0.3071,0.156342,36.613,-460.12514,-460.115696,-460.114751,-460.158432,9
77558,CC12CC1C(C)(C)C2O,1.2226,85.75,-0.2411,0.0708,0.3119,0.203517,39.028,-388.274646,-388.264586,-388.263642,-388.308472,9
77559,CC12CC1C(C)(O)C2O,1.8844,78.43,-0.2461,0.0636,0.3097,0.180363,37.35,-424.207851,-424.198241,-424.197297,-424.24141,9
77560,CC12CN1C(C)(C)C2O,1.7309,82.16,-0.2251,0.0651,0.2903,0.191728,38.304,-404.316743,-404.30677,-404.305826,-404.350561,9
77561,CC12NC1C(C)(C)C2O,2.661,82.1,-0.2314,0.0751,0.3066,0.19271,37.729,-404.319689,-404.310019,-404.309074,-404.353165,9
77562,CC12NC1C(C)(O)C2O,3.2301,74.77,-0.2371,0.0692,0.3063,0.169572,35.825,-440.251052,-440.241911,-440.240967,-440.284058,9
77563,CC12OC1C(C)(C)C2O,1.9152,78.14,-0.243,0.0832,0.3262,0.179718,37.221,-424.204118,-424.194423,-424.193479,-424.23774,9
77564,CC12OC1C(C)(O)C2O,2.5572,70.67,-0.2468,0.0729,0.3197,0.156475,35.458,-460.13293,-460.123742,-460.122798,-460.166057,9
77565,CC1C2(C)CC2C1(C)C,0.2644,92.64,-0.2409,0.0816,0.3225,0.227042,40.255,-352.347041,-352.336769,-352.335825,-352.380977,9
77566,CC1C2(C)CC2C1(C)O,1.1725,85.6,-0.2367,0.0737,0.3104,0.20334,39.148,-388.274753,-388.264745,-388.2638,-388.308455,9
77567,CC1C2(C)NC2C1(C)O,0.7997,82.32,-0.2224,0.078,0.3004,0.191845,38.435,-404.316896,-404.306989,-404.306045,-404.350557,9
77568,CC1C2(C)OC2C1(C)C,1.7422,85.35,-0.2418,0.0851,0.3269,0.20272,38.886,-388.275992,-388.265891,-388.264947,-388.309885,9
77569,CC1C2(C)OC2C1(C)O,1.7122,78.28,-0.2457,0.0712,0.317,0.178974,37.796,-424.202609,-424.192736,-424.191791,-424.23634,9
77570,CC1C2(O)CC2C1(C)C,1.1419,85.23,-0.245,0.0768,0.3218,0.203394,39.156,-388.269891,-388.259896,-388.258951,-388.303553,9
77571,CC1C2(O)CC2C1(C)O,2.3965,78.18,-0.2419,0.0699,0.3118,0.179459,38.147,-424.197053,-424.18724,-424.186296,-424.230613,9
77572,CC12CC1C1(CC1)C2O,1.5346,83.29,-0.2425,0.0728,0.3153,0.181706,35.142,-387.050769,-387.041832,-387.040888,-387.083786,9
77573,CC12CC1C1(CN1)C2O,2.7959,79.59,-0.2418,0.0776,0.3194,0.170895,33.773,-403.095282,-403.086699,-403.085755,-403.128031,9
77574,CC12CC1C1(CO1)C2O,2.2924,75.78,-0.2523,0.0763,0.3286,0.158004,33.196,-422.976785,-422.968218,-422.967274,-423.009614,9
77575,CC12CN1C1(CC1)C2O,2.0933,79.91,-0.2342,0.064,0.2982,0.16965,34.474,-403.090065,-403.081181,-403.080237,-403.12308,9
77576,CC12NC1C1(CC1)C2O,2.6267,80.0,-0.2288,0.0741,0.3028,0.170654,33.925,-403.092273,-403.083654,-403.08271,-403.125066,9
77577,CC12NC1C1(CN1)C2O,3.9289,76.42,-0.225,0.0688,0.2937,0.159191,33.246,-419.132136,-419.123532,-419.122588,-419.165103,9
77578,CC12NC1C1(CO1)C2O,3.9014,72.52,-0.2339,0.0615,0.2954,0.146654,32.278,-439.013917,-439.005532,-439.004588,-439.046631,9
77579,CC12OC1C1(CC1)C2O,1.9208,76.05,-0.2439,0.0857,0.3296,0.157745,33.352,-422.976593,-422.967996,-422.967052,-423.009447,9
77580,CC12OC1C1(CN1)C2O,3.1046,72.55,-0.2363,0.0716,0.3079,0.146194,32.721,-439.016047,-439.007408,-439.006464,-439.049227,9
77581,CC12OC1C1(CO1)C2O,3.3135,68.64,-0.2441,0.0642,0.3083,0.133676,31.735,-458.897076,-458.888695,-458.887751,-458.929885,9
77582,CC1C2(C)CC2C11CC1,0.3853,90.39,-0.2349,0.0891,0.324,0.204986,36.478,-351.122689,-351.113492,-351.112548,-351.155882,9
77583,CC1C2(C)CC2C11CO1,1.7895,82.95,-0.2455,0.079,0.3245,0.181012,34.842,-387.048256,-387.039294,-387.038349,-387.081365,9
77584,CC1C2(CC2)C2NC12C,1.7078,87.21,-0.2175,0.0797,0.2971,0.193522,35.719,-367.162348,-367.153277,-367.152333,-367.19546,9
77585,CC1C2(C)NC2C11CN1,1.6372,83.39,-0.2201,0.0738,0.2939,0.182388,34.767,-383.204027,-383.195118,-383.194174,-383.237051,9
77586,CC1C2(C)NC2C11CO1,1.7576,79.61,-0.2285,0.069,0.2975,0.169545,34.094,-403.087088,-403.078249,-403.077304,-403.120121,9
77587,CC1C2(CC2)C2OC12C,1.7791,83.15,-0.2411,0.0906,0.3316,0.180699,35.07,-387.048711,-387.039685,-387.038741,-387.08187,9
77588,CC1C2(CN2)C2OC12C,2.9845,79.33,-0.2374,0.0727,0.31,0.169475,34.117,-403.089306,-403.080439,-403.079494,-403.122378,9
77589,CC1C2(C)OC2C11CO1,0.9113,75.62,-0.2472,0.0751,0.3223,0.156735,33.418,-422.972017,-422.963238,-422.962294,-423.005073,9
77590,CC1C2(O)CC2C11CC1,1.1771,82.88,-0.2378,0.0781,0.316,0.181307,35.381,-387.04519,-387.036252,-387.035308,-387.078142,9
77591,CC1C2(O)CC2C11CN1,2.62,79.19,-0.235,0.072,0.307,0.170136,34.432,-403.086819,-403.078048,-403.077104,-403.119664,9
77592,CC1C2(O)CC2C11CO1,2.9449,75.45,-0.2509,0.0707,0.3216,0.157269,33.761,-422.970079,-422.961366,-422.960422,-423.002952,9
77593,OC1C2(O)CC2C11CC1,1.3233,76.13,-0.2295,0.071,0.3005,0.15771,34.203,-422.971111,-422.962316,-422.961372,-423.004088,9
77594,OC1C2(O)CC2C11CN1,2.6373,72.47,-0.23,0.0643,0.2943,0.146544,33.238,-439.012409,-439.003793,-439.002849,-439.04525,9
77595,OC1C2(O)CC2C11CO1,2.8189,68.69,-0.2439,0.0612,0.3051,0.133639,32.617,-458.894875,-458.886283,-458.885339,-458.927791,9
77596,CC12C=CCC1(O)C2O,2.0101,76.74,-0.2152,0.0177,0.2329,0.158451,34.141,-423.016907,-423.008231,-423.007286,-423.049461,9
77597,CC12CC=CC1(C)C2O,1.35,83.61,-0.2218,0.0235,0.2453,0.18142,35.968,-387.092737,-387.08347,-387.082526,-387.12585,9
77598,CC12CC=CC1(O)C2O,1.8486,76.28,-0.2188,0.0133,0.2321,0.158103,34.385,-423.015199,-423.006399,-423.005455,-423.047917,9
77599,CC12NC=NC1(C)C2O,1.5741,75.96,-0.2118,0.0284,0.2401,0.158489,34.743,-419.204897,-419.195815,-419.194871,-419.23789,9
77600,CC12OC=NC1(C)C2O,2.4013,71.52,-0.2326,0.0173,0.2498,0.146334,33.247,-439.084072,-439.075287,-439.074343,-439.116897,9
77601,CC1C2(C)CC=CC12C,0.1737,90.84,-0.2193,0.0244,0.2437,0.205053,37.152,-351.168982,-351.159526,-351.158582,-351.202136,9
77602,CC1C2(C)CC=CC12O,1.335,83.31,-0.223,0.0203,0.2433,0.181317,36.073,-387.092595,-387.083349,-387.082405,-387.125598,9
77603,CC1C2(C)OC=NC12C,1.6356,78.71,-0.235,0.0203,0.2553,0.169777,34.546,-403.163758,-403.154573,-403.153629,-403.19705,9
77604,CC1C2(O)CC=CC12C,1.3309,83.62,-0.222,0.0211,0.2431,0.181296,36.098,-387.093197,-387.08394,-387.082996,-387.12622,9
77605,CC1C2(O)CC=CC12O,2.0247,75.79,-0.2271,0.0137,0.2407,0.157807,34.744,-423.015797,-423.00693,-423.005986,-423.048416,9
77606,OC1C2(O)CC=CC12O,3.0034,68.52,-0.2207,-0.0054,0.2152,0.134212,33.447,-458.937329,-458.928718,-458.927774,-458.969817,9
77607,CC12CCC1(C#C)C2O,1.0511,84.27,-0.2281,0.0318,0.2599,0.156853,35.663,-385.833573,-385.824222,-385.823278,-385.867054,9
77608,CC12CCC1(C#N)C2O,3.8573,78.29,-0.2567,0.0164,0.273,0.146852,33.409,-401.940649,-401.931726,-401.930781,-401.9739,9
77609,CC12CNC1(C#N)C2N,3.9626,78.17,-0.2219,0.0068,0.2287,0.147951,33.687,-398.094072,-398.084925,-398.08398,-398.127797,9
77610,CC12CNC1(C#N)C2O,4.2651,74.69,-0.2406,0.0041,0.2447,0.135379,32.67,-417.974142,-417.965359,-417.964414,-418.007303,9
77611,CC12COC1(C#C)C2O,0.9284,76.93,-0.224,0.0105,0.2345,0.132766,34.057,-421.743726,-421.734636,-421.733691,-421.777111,9
77612,CC12COC1(C#N)C2N,3.8473,74.65,-0.2303,-0.0078,0.2225,0.135139,32.916,-417.967941,-417.95889,-417.957945,-418.001694,9
77613,CC12COC1(C#N)C2O,3.9199,71.09,-0.2485,-0.0092,0.2392,0.122677,31.849,-437.847694,-437.839049,-437.838105,-437.88078,9
77614,CC12NCC1(C#N)C2N,3.4644,78.46,-0.2301,0.0157,0.2458,0.147931,33.738,-398.097824,-398.088685,-398.087741,-398.131501,9
77615,CC12NCC1(C#N)C2O,3.905,74.96,-0.2434,0.0121,0.2555,0.135412,32.676,-417.977673,-417.968913,-417.967969,-418.010788,9
77616,CC12OCC1(C#C)C2O,1.6687,76.86,-0.2291,0.0248,0.2539,0.132819,34.093,-421.74918,-421.740127,-421.739183,-421.782449,9
77617,CC12OCC1(C#N)C2N,2.0211,74.74,-0.2439,0.0101,0.2539,0.135172,32.967,-417.975422,-417.966406,-417.965461,-418.009005,9
77618,CC12OCC1(C#N)C2O,2.4193,71.18,-0.2575,0.0071,0.2646,0.122706,31.875,-437.854961,-437.846322,-437.845378,-437.888015,9
77619,CC1C2(C)CCC12C#C,0.9873,91.55,-0.2221,0.0408,0.2629,0.180676,36.918,-349.90877,-349.899181,-349.898237,-349.942448,9
77620,CC1C2(C)CCC12C#N,4.5276,85.43,-0.2573,0.0206,0.2779,0.170704,34.609,-366.017299,-366.00813,-366.007186,-366.050763,9
77621,CC1C2(C)CNC12C#N,4.0753,82.22,-0.2307,0.0071,0.2378,0.15908,34.009,-382.048348,-382.039229,-382.038285,-382.08186,9
77622,CC1C2(C)COC12C#C,2.0908,84.41,-0.224,0.017,0.2411,0.156504,35.272,-385.822296,-385.812935,-385.81199,-385.855922,9
77623,CC1C2(C)COC12C#N,4.8853,78.4,-0.2532,-0.0053,0.248,0.146321,33.114,-401.927253,-401.918279,-401.917335,-401.960678,9
77624,CC1C2(C)NCC12C#N,3.7544,82.29,-0.2323,0.0171,0.2493,0.159233,33.998,-382.052886,-382.043799,-382.042855,-382.086331,9
77625,CC1C2(C)OCC12C#C,0.9294,84.21,-0.2268,0.0334,0.2602,0.156553,35.377,-385.827558,-385.818198,-385.817254,-385.861137,9
77626,CC1C2(C)OCC12C#N,3.2449,78.41,-0.2562,0.0116,0.2677,0.146501,33.102,-401.934586,-401.925643,-401.924699,-401.967947,9
77627,CC1C2(N)CNC12C#N,5.1373,79.29,-0.225,0.0101,0.2351,0.148202,33.684,-398.093378,-398.084469,-398.083525,-398.12659,9
77628,CC1C2(N)COC12C#N,5.804,75.39,-0.2391,-0.0028,0.2363,0.135373,32.813,-417.971828,-417.96306,-417.962116,-418.00495,9
77629,CC1C2(O)CCC12C#C,1.3908,84.76,-0.2115,0.041,0.2524,0.156683,35.999,-385.831416,-385.821964,-385.821019,-385.865042,9
77630,CC1C2(O)CCC12C#N,4.4882,78.78,-0.2407,0.0204,0.2611,0.146813,33.575,-401.939791,-401.930826,-401.929882,-401.973114,9
77631,CC1C2(O)CNC12C#C,1.2635,81.54,-0.2045,0.0283,0.2328,0.145262,35.262,-401.864148,-401.854709,-401.853765,-401.89805,9
77632,CC1C2(O)CNC12C#N,4.1724,75.65,-0.2268,0.0067,0.2335,0.135259,32.962,-417.970228,-417.961277,-417.960333,-418.003691,9
77633,CC1C2(O)COC12C#C,2.6988,77.55,-0.2206,0.0161,0.2367,0.132542,34.311,-421.743009,-421.733782,-421.732837,-421.776636,9
77634,CC1C2(O)COC12C#N,5.4316,71.76,-0.2457,-0.0064,0.2393,0.12235,32.133,-437.847624,-437.838767,-437.837823,-437.88111,9
77635,CN1C2(C)CCC12C#C,1.3974,88.18,-0.2343,0.0336,0.2679,0.168585,36.081,-365.942019,-365.932605,-365.93166,-365.975538,9
77636,CN1C2(C)CCC12C#N,4.8894,82.16,-0.2591,0.0127,0.2718,0.158456,33.911,-382.049155,-382.04012,-382.039175,-382.082489,9
77637,NC12CCC1(C#N)C2O,5.9336,74.61,-0.2457,0.0181,0.2638,0.136563,32.384,-417.986169,-417.977706,-417.976762,-418.018913,9
77638,NC12CNC1(C#N)C2O,3.4721,72.69,-0.2244,-0.0018,0.2226,0.12511,31.975,-434.019587,-434.011205,-434.010261,-434.052315,9
77639,NC12COC1(C#N)C2O,6.2543,67.63,-0.2418,-0.0109,0.2309,0.112204,30.933,-453.892403,-453.884179,-453.883235,-453.925014,9
77640,NC1C2(N)CCC12C#N,5.2187,79.25,-0.2279,0.0224,0.2502,0.148808,34.017,-398.10623,-398.097301,-398.096357,-398.139377,9
77641,NC1C2(N)CNC12C#N,4.2603,76.23,-0.221,0.008,0.229,0.137667,33.057,-414.138388,-414.12972,-414.128776,-414.171295,9
77642,NC1C2(N)COC12C#N,4.8258,72.35,-0.2298,-0.0056,0.2242,0.12473,32.273,-434.015593,-434.007009,-434.006065,-434.048496,9
77643,NC1C2(O)CCC12C#N,4.1901,75.58,-0.2368,0.0189,0.2557,0.136067,33.168,-417.983914,-417.975092,-417.974148,-418.017049,9
77644,NC1C2(O)CNC12C#N,3.4607,72.49,-0.227,0.0043,0.2313,0.124719,32.341,-434.015027,-434.006307,-434.005363,-434.048199,9
77645,NC1C2(O)COC12C#N,4.6006,68.63,-0.2378,-0.0095,0.2283,0.111738,31.569,-453.891281,-453.882614,-453.88167,-453.924548,9
77646,OC1C2(O)CCC12C#C,1.8782,77.3,-0.2202,0.0342,0.2544,0.133605,34.372,-421.757098,-421.74815,-421.747206,-421.790183,9
77647,OC1C2(O)CCC12C#N,3.4057,71.79,-0.2479,0.0137,0.2616,0.123733,31.94,-437.86605,-437.857609,-437.856665,-437.898827,9
77648,OC1C2(O)CNC12C#C,1.1222,73.79,-0.218,0.0189,0.2368,0.122367,33.325,-437.789898,-437.781116,-437.780172,-437.823033,9
77649,OC1C2(O)CNC12C#N,3.5585,68.14,-0.2423,-0.0035,0.2388,0.112149,31.155,-453.894872,-453.886484,-453.88554,-453.927782,9
77650,OC1C2(O)COC12C#C,1.4228,69.9,-0.2298,0.0048,0.2346,0.109328,32.709,-457.666306,-457.657565,-457.656621,-457.699418,9
77651,OC1C2(O)COC12C#N,4.3554,64.32,-0.2579,-0.0183,0.2396,0.099008,30.618,-473.769673,-473.761268,-473.760324,-473.802678,9
77652,CC12CCC1(C=O)C2O,2.8899,78.65,-0.2375,-0.0199,0.2176,0.157547,34.155,-423.011576,-423.0025,-423.001555,-423.044973,9
77653,CC12CNC1(C=O)C2O,2.8695,74.4,-0.2259,-0.0412,0.1847,0.146352,32.82,-439.053724,-439.045033,-439.044089,-439.086709,9
77654,CC12COC1(C=O)C2O,3.8911,71.67,-0.2343,-0.0287,0.2056,0.133337,32.597,-458.920725,-458.911895,-458.91095,-458.954013,9
77655,CC12OCC1(C=O)C2O,3.7229,71.04,-0.2371,-0.0248,0.2123,0.133336,32.736,-458.926409,-458.917516,-458.916572,-458.959757,9
77656,CC1C2(C)CCC12C=O,3.5025,85.76,-0.2372,-0.0156,0.2217,0.181073,35.46,-387.089849,-387.08042,-387.079476,-387.123649,9
77657,CC1C2(C)COC12C=O,4.6223,78.83,-0.2417,-0.0256,0.2161,0.156806,33.908,-423.001145,-422.991925,-422.990981,-423.034906,9
77658,CC1C2(C)OCC12C=O,2.9453,78.64,-0.242,-0.0241,0.2179,0.156889,33.98,-423.008067,-422.998823,-422.997879,-423.041842,9
77659,CC1C2(O)CCC12C=O,3.0569,79.26,-0.2313,-0.0155,0.2158,0.157718,34.04,-423.015023,-423.006013,-423.005069,-423.048436,9
77660,CC1C2(O)CNC12C=O,4.0106,76.47,-0.2164,-0.0234,0.193,0.145876,33.673,-439.04789,-439.03876,-439.037815,-439.081525,9
77661,CC1C2(O)COC12C=O,5.4127,72.07,-0.242,-0.0255,0.2165,0.132879,32.907,-458.922555,-458.913456,-458.912512,-458.956383,9
77662,CN1C2(C)CCC12C=O,3.3311,82.2,-0.2409,-0.025,0.2158,0.168835,34.822,-403.124191,-403.114848,-403.113904,-403.157939,9
77663,OC1C2(O)CCC12C=O,3.8703,72.05,-0.2346,-0.0221,0.2126,0.134035,32.859,-458.938227,-458.929451,-458.928507,-458.971437,9
77664,OC1C2(O)CNC12C=O,2.8489,68.81,-0.2324,-0.0339,0.1985,0.123197,31.523,-474.973322,-474.964973,-474.964029,-475.006155,9
77665,OC1C2(O)COC12C=O,4.0652,64.39,-0.2485,-0.0339,0.2146,0.109643,31.307,-494.844872,-494.836252,-494.835308,-494.878207,9
77666,CC12CCCC1(C)C2O,1.2903,85.27,-0.2334,0.0729,0.3063,0.205573,37.382,-388.301029,-388.291473,-388.290528,-388.334357,9
77667,CC12CCCC1(O)C2O,2.1961,77.97,-0.2259,0.0569,0.2828,0.18237,35.71,-424.225642,-424.216546,-424.215601,-424.258663,9
77668,CC12CCOC1(C)C2O,0.2892,78.03,-0.2129,0.0698,0.2827,0.181305,36.034,-424.219334,-424.20989,-424.208946,-424.252737,9
77669,CC12COCC1(C)C2O,1.5738,78.25,-0.2382,0.066,0.3043,0.181619,35.714,-424.221023,-424.211649,-424.210705,-424.254346,9
77670,CC12COCC1(O)C2O,1.7552,71.0,-0.2359,0.0424,0.2783,0.158362,34.113,-460.142253,-460.133312,-460.132368,-460.175318,9
77671,CC12OCCC1(O)C2O,1.3674,70.6,-0.2107,0.0529,0.2636,0.157916,34.54,-460.142914,-460.133876,-460.132932,-460.176021,9
77672,CC12OCOC1(C)C2O,1.4996,71.04,-0.2325,0.063,0.2955,0.15705,34.529,-460.142062,-460.13288,-460.131936,-460.17528,9
77673,CC1C2(C)CCCC12C,0.062,92.52,-0.2426,0.0809,0.3235,0.228726,38.819,-352.37427,-352.364124,-352.36318,-352.408607,9
77674,CC1C2(C)CCCC12O,1.2877,85.21,-0.2407,0.0788,0.3195,0.205273,37.645,-388.299258,-388.289417,-388.288473,-388.333245,9
77675,CC1C2(C)CCOC12C,1.3623,85.44,-0.2255,0.0812,0.3067,0.204765,37.185,-388.296,-388.286256,-388.285312,-388.329793,9
77676,CC1C2(C)COCC12C,1.5806,85.58,-0.2407,0.0813,0.322,0.205244,36.948,-388.2976,-388.287973,-388.287029,-388.33106,9
77677,CC1C2(C)COCC12O,1.5951,78.26,-0.2448,0.0709,0.3157,0.181694,35.795,-424.220617,-424.211262,-424.210317,-424.25384,9
77678,CC1C2(O)CCOC12C,1.8862,78.31,-0.2275,0.0764,0.3039,0.181112,36.058,-424.219639,-424.210152,-424.209208,-424.253225,9
77679,CC1C2(C)OCOC12C,1.3633,78.33,-0.2348,0.0814,0.3162,0.180517,35.744,-424.221133,-424.211546,-424.210602,-424.254931,9
77680,CC1C2(O)CCCC12O,2.3074,77.55,-0.2263,0.0676,0.2939,0.181937,36.232,-424.223305,-424.213925,-424.212981,-424.25673,9
77681,CC1C2(O)COCC12O,2.488,70.74,-0.2392,0.0554,0.2946,0.158156,34.475,-460.142499,-460.133538,-460.132594,-460.175302,9
77682,CN1C2(C)COCC12C,0.8684,82.42,-0.217,0.0839,0.3009,0.193018,36.36,-404.334329,-404.324719,-404.323775,-404.367883,9
77683,OC1C2(O)CCCC12O,2.4046,70.82,-0.2316,0.0613,0.2928,0.158126,35.212,-460.144252,-460.135139,-460.134195,-460.177197,9
77684,OC1C2(O)COCC12O,2.1994,62.98,-0.2294,0.0454,0.2748,0.135146,32.745,-496.065175,-496.056759,-496.055815,-496.097452,9
77685,CC1(C)CC2(CC2)C1O,1.4233,85.88,-0.2458,0.0721,0.3179,0.204192,38.28,-388.274671,-388.26492,-388.263976,-388.308468,9
77686,CC1(C)CC2(CN2)C1O,2.3061,82.56,-0.2379,0.065,0.3029,0.192808,37.373,-404.310689,-404.301093,-404.300149,-404.344398,9
77687,CC1(C)CC2(CO2)C1O,1.9191,78.69,-0.2515,0.0716,0.3231,0.180333,36.418,-424.200831,-424.191443,-424.190499,-424.234315,9
77688,CC1(C)OC2(CC2)C1O,0.4784,78.91,-0.2293,0.0663,0.2956,0.179538,37.202,-424.203441,-424.193732,-424.192787,-424.237588,9
77689,CC1(O)CC2(CC2)C1O,1.1637,79.01,-0.248,0.071,0.3191,0.180369,37.266,-424.20225,-424.192691,-424.191747,-424.23583,9
77690,CC1(O)CC2(CN2)C1O,3.5559,75.1,-0.2424,0.0664,0.3087,0.169449,35.886,-440.246837,-440.237635,-440.236691,-440.280187,9
77691,CC1(O)CC2(CO2)C1O,2.0985,71.88,-0.2521,0.0605,0.3127,0.156155,35.704,-460.12304,-460.113689,-460.112745,-460.15656,9
77692,CC1C2(CC2)CC1(C)C,0.1803,92.94,-0.2565,0.0813,0.3378,0.227387,39.644,-352.346149,-352.336109,-352.335165,-352.38025,9
77693,CC1C2(CC2)CC1(C)O,1.2642,85.83,-0.2489,0.0761,0.3251,0.203827,38.487,-388.274976,-388.265212,-388.264268,-388.308759,9
77694,CC1C2(CC2)OC1(C)C,1.6056,85.82,-0.2201,0.0814,0.3015,0.203006,38.43,-388.276641,-388.266707,-388.265763,-388.311078,9
77695,CC1C2(CN2)CC1(C)O,0.7468,82.19,-0.2356,0.0684,0.304,0.192582,37.607,-404.316957,-404.30732,-404.306376,-404.350681,9
77696,CC1C2(CO2)CC1(C)C,1.7492,85.45,-0.2547,0.0744,0.3291,0.203273,38.079,-388.271961,-388.262077,-388.261133,-388.306278,9
77697,CC1C2(CO2)CC1(C)O,1.1305,78.61,-0.2542,0.0726,0.3268,0.179538,37.021,-424.200963,-424.191311,-424.190366,-424.23487,9
77698,CC1C2(CC2)CC13CC3,0.0711,90.4,-0.2541,0.086,0.34,0.205223,35.926,-351.120934,-351.111875,-351.110931,-351.154794,9
77699,CC1C2(CC2)CC11CO1,1.7494,82.87,-0.2549,0.0737,0.3286,0.181391,34.24,-387.047259,-387.03849,-387.037546,-387.080593,9
77700,CC1C2(CC2)OC13CC3,1.5471,83.36,-0.2133,0.0787,0.292,0.18078,34.75,-387.045546,-387.03668,-387.035736,-387.079025,9
77701,CC1C2(CO2)CC11CO1,0.6313,75.62,-0.2574,0.0573,0.3147,0.157223,32.697,-422.972187,-422.963589,-422.962645,-423.005631,9
77702,C1CC12CC3(C2O)CC3,1.4331,83.59,-0.2483,0.0777,0.326,0.182237,34.426,-387.049633,-387.040953,-387.040009,-387.082802,9
77703,OC1C2(CC2)CC11CN1,1.3635,79.9,-0.24,0.0687,0.3087,0.171119,33.466,-403.091496,-403.083001,-403.082057,-403.124452,9
77704,OC1C2(CC2)CC11CO1,0.8041,76.2,-0.2444,0.0548,0.2992,0.157878,33.08,-422.972094,-422.963475,-422.962531,-423.005259,9
77705,C1CC12C(C3(O2)CC3)O,0.4241,76.52,-0.2233,0.0747,0.298,0.157584,33.319,-422.971685,-422.963159,-422.962215,-423.004763,9
77706,OC1C2(CN2)CC11CN1,1.041,76.36,-0.2439,0.0533,0.2971,0.159873,32.518,-419.132634,-419.124294,-419.12335,-419.165582,9
77707,OC1C2(CN2)CC11CO1,0.9738,72.44,-0.2502,0.0451,0.2953,0.147009,31.861,-439.014434,-439.006174,-439.00523,-439.047292,9
77708,OC1C2(CO2)CC11CO1,2.2522,68.63,-0.2492,0.0473,0.2965,0.134295,31.003,-458.897646,-458.889579,-458.888635,-458.930244,9
77709,CC1C23CC=CC12CO3,1.6227,79.18,-0.2208,0.0092,0.2299,0.160261,30.388,-385.840119,-385.832618,-385.831674,-385.871505,9
77710,CC1C23CCC12C=CC3,0.1754,87.08,-0.2117,0.022,0.2338,0.184289,31.998,-349.928173,-349.920395,-349.919451,-349.959765,9
77711,CC1C23CCC12N=CO3,1.4057,74.31,-0.2217,0.0104,0.2321,0.148854,29.477,-401.907356,-401.900011,-401.899067,-401.938652,9
77712,CC1C23COC12C=CC3,1.8335,79.52,-0.2205,0.0082,0.2286,0.160303,30.344,-385.841491,-385.83398,-385.833036,-385.872928,9
77713,OC1C23CC=CC12CO3,2.4129,71.82,-0.2212,-0.0049,0.2163,0.136558,29.167,-421.761337,-421.754111,-421.753167,-421.792484,9
77714,OC1C23CCC12C=CC3,1.167,79.79,-0.2116,0.0181,0.2298,0.160862,30.685,-385.8531,-385.845648,-385.844704,-385.88437,9
77715,OC1C23CCC12N=CN3,1.689,71.39,-0.2108,0.0219,0.2327,0.137209,30.075,-417.95498,-417.947328,-417.946384,-417.986602,9
77716,OC1C23CCC12N=CO3,2.0785,67.01,-0.2243,0.0046,0.2289,0.125308,28.223,-437.829544,-437.8225,-437.821556,-437.860549,9
77717,OC1C23COC12C=CC3,2.0781,71.77,-0.2293,0.0,0.2293,0.137089,28.751,-421.765041,-421.757993,-421.757048,-421.796041,9
77718,CC1C23CCC12CCC3,0.3176,88.66,-0.2172,0.0851,0.3024,0.208353,33.486,-351.137876,-351.129776,-351.128832,-351.16976,9
77719,CC1C23CCC12COC3,1.497,81.53,-0.2285,0.0803,0.3088,0.184546,31.749,-387.057158,-387.049299,-387.048355,-387.088943,9
77720,CC1C23CCC12OCC3,1.2868,81.28,-0.2085,0.0826,0.291,0.183972,32.18,-387.052218,-387.044234,-387.04329,-387.084147,9
77721,CC1C23CCC12OCO3,1.1605,73.89,-0.2231,0.0716,0.2948,0.159413,30.842,-422.96934,-422.961549,-422.960605,-423.001166,9
77722,CC1C23COC12CCC3,1.7323,81.21,-0.2211,0.0678,0.2889,0.184331,31.914,-387.052812,-387.044947,-387.044003,-387.084585,9
77723,CC1C23CCOC12CO3,1.0566,73.83,-0.2244,0.0513,0.2757,0.159668,30.639,-422.96324,-422.955446,-422.954502,-422.995193,9
77724,CC1C23COC12COC3,1.2286,74.18,-0.2342,0.0508,0.285,0.160507,30.177,-422.96966,-422.962035,-422.96109,-423.00134,9
77725,CN1C23CCC12COC3,2.5029,78.72,-0.2262,0.0698,0.296,0.172242,31.11,-403.088523,-403.08072,-403.079776,-403.120294,9
77726,OC1C23CCC12CCC3,1.4714,81.16,-0.2169,0.0728,0.2897,0.184702,32.31,-387.061777,-387.05392,-387.052976,-387.09345,9
77727,OC1C23CCC12COC3,1.4904,74.13,-0.2278,0.0661,0.294,0.160907,30.563,-422.980548,-422.972938,-422.971994,-423.012116,9
77728,OC1C23CCC12OCC3,0.613,73.9,-0.2165,0.0664,0.2829,0.160283,30.949,-422.976135,-422.968413,-422.967469,-423.00789,9
77729,OC1C23CCC12OCO3,1.3518,66.57,-0.2254,0.0609,0.2863,0.13611,29.462,-458.892341,-458.884908,-458.883964,-458.923805,9
77730,OC1C23CCOC12CN3,0.8994,70.28,-0.2179,0.0558,0.2738,0.1492,29.862,-439.012038,-439.004628,-439.003684,-439.043501,9
77731,OC1C23COC12CCC3,2.1416,73.37,-0.2327,0.0507,0.2834,0.160991,30.392,-422.97575,-422.968315,-422.967371,-423.007128,9
77732,OC1C23CCOC12CO3,1.8819,66.33,-0.2265,0.0404,0.2669,0.136385,29.105,-458.885247,-458.877914,-458.87697,-458.916711,9
77733,OC1C23COC12COC3,1.3552,66.49,-0.2455,0.0358,0.2813,0.137073,28.733,-458.891493,-458.884258,-458.883314,-458.92282,9
77734,CC12C3CC=C(C13)C2O,1.7578,82.55,-0.2124,-0.0338,0.1786,0.159009,31.665,-385.796476,-385.788673,-385.787729,-385.828166,9
77735,CC12C3CN=C(C1O)N23,2.4498,73.68,-0.2494,-0.0493,0.2001,0.136382,29.292,-417.915106,-417.907724,-417.90678,-417.946564,9
77736,CC12C3N1CC=C3C2O,1.9427,79.14,-0.2058,-0.0381,0.1677,0.146573,31.426,-401.825888,-401.817867,-401.816923,-401.857905,9
77737,CC1C2=CCC3C2C13C,1.0846,89.5,-0.2029,-0.0246,0.1783,0.182096,33.265,-349.864989,-349.856754,-349.85581,-349.89704,9
77738,CC1C2=CCC3C2C13O,1.709,82.02,-0.2071,-0.0297,0.1773,0.158611,32.028,-385.789266,-385.781404,-385.780459,-385.820928,9
77739,CC1C2=CCN3C2C13C,1.1863,85.53,-0.205,-0.0384,0.1666,0.17004,32.686,-365.89753,-365.889342,-365.888398,-365.929582,9
77740,OC1C2=CCC3C2C13O,1.1858,75.38,-0.2075,-0.0301,0.1775,0.135047,30.864,-421.717765,-421.709963,-421.709018,-421.749629,9
77741,CC12C(O)C1C(=O)C2O,4.0804,69.27,-0.2306,-0.0175,0.2131,0.134327,32.931,-458.948773,-458.940104,-458.93916,-458.981698,9
77742,CC1C(=O)C2C(O)C12C,3.0677,76.68,-0.2339,-0.0071,0.2268,0.156988,34.945,-423.021834,-423.012505,-423.011561,-423.055418,9
77743,CC1C(=O)C2C(O)C12O,3.7022,70.03,-0.2365,-0.0092,0.2273,0.133215,33.882,-458.943452,-458.934378,-458.933433,-458.976795,9
77744,CC1C(=O)C2N(C)C12C,2.5976,80.3,-0.2234,-0.0179,0.2055,0.168456,35.467,-403.124809,-403.115246,-403.114302,-403.1587,9
77745,CC1C2C(=O)C(C)C12C,3.3539,83.75,-0.2317,-0.0066,0.2252,0.180598,36.191,-387.094657,-387.085024,-387.08408,-387.128558,9
77746,CC1C2C(=O)C(C)C12O,3.8882,76.79,-0.2318,-0.0081,0.2237,0.156728,35.21,-423.016578,-423.007124,-423.00618,-423.050368,9
77747,CC1C2C(=O)C(O)C12C,2.4023,76.92,-0.2288,-0.0145,0.2143,0.157014,34.955,-423.020226,-423.010822,-423.009878,-423.053957,9
77748,CC1C2C(=O)C(O)C12O,2.5831,69.39,-0.2325,-0.0182,0.2143,0.133153,33.94,-458.941877,-458.932644,-458.9317,-458.97551,9
77749,CC1C2C(=O)N(C)C12C,3.9033,80.4,-0.2278,0.0199,0.2477,0.169314,35.209,-403.154245,-403.144683,-403.143739,-403.188137,9
77750,CC1N2C(=N)C(O)C12C,3.3028,77.24,-0.2387,0.001,0.2397,0.157798,34.931,-419.168276,-419.158946,-419.158001,-419.201826,9
77751,CC1N2C(=O)C(C)C12C,4.0908,79.34,-0.2371,-0.0047,0.2324,0.16893,35.413,-403.145543,-403.136018,-403.135074,-403.17932,9
77752,CC1N2C(=O)C(O)C12C,3.0384,72.5,-0.2362,-0.0136,0.2226,0.145297,34.21,-439.069102,-439.059803,-439.058859,-439.102691,9
77753,CN1C(=O)C2C(O)C12C,3.3285,73.16,-0.2318,0.0145,0.2462,0.14584,33.871,-439.078808,-439.069565,-439.06862,-439.112388,9
77754,CN1C2C(=O)C(O)C12C,1.6757,73.5,-0.2248,-0.0263,0.1985,0.1448,34.273,-439.049458,-439.040081,-439.039136,-439.083274,9
77755,CC1(C)C2C(O)C1C2=O,2.6543,76.2,-0.2369,0.0027,0.2396,0.157181,34.614,-422.983124,-422.974186,-422.973242,-423.016016,9
77756,CC1(O)C2C(O)C1C2=O,3.5231,69.14,-0.2358,0.0062,0.242,0.133548,33.404,-458.914396,-458.905823,-458.904879,-458.946832,9
77757,CC1C2C(=O)C1C2(C)C,3.0555,83.45,-0.2361,0.0157,0.2519,0.180717,35.819,-387.065974,-387.056748,-387.055804,-387.099141,9
77758,CC1C2C(=O)C1C2(C)O,4.0913,76.25,-0.2354,0.019,0.2544,0.157074,34.626,-422.99549,-422.986591,-422.985647,-423.028274,9
77759,CN1C2C(=O)C1C2(C)C,3.6582,81.07,-0.2177,0.0118,0.2295,0.167835,35.607,-403.072236,-403.062693,-403.061749,-403.106497,9
77760,CN1C2C(=O)C1C2(C)O,4.6149,74.18,-0.2233,0.0113,0.2346,0.144078,34.471,-439.002808,-438.993589,-438.992645,-439.036567,9
77761,CC1C2C(=O)C1C21CC1,3.0114,81.13,-0.2383,0.0144,0.2527,0.158583,32.01,-385.840266,-385.832147,-385.831203,-385.872601,9
77762,CC1C2C(=O)C1C21CN1,3.6824,77.29,-0.2429,0.0088,0.2517,0.147416,31.089,-401.881589,-401.873653,-401.872709,-401.913777,9
77763,CC1C2C(=O)C1C21CO1,4.1975,73.28,-0.2474,0.0037,0.2511,0.134749,30.32,-421.764393,-421.756582,-421.755637,-421.79649,9
77764,CN1C2C(=O)C1C21CC1,3.6575,77.77,-0.2261,0.0023,0.2284,0.146294,31.499,-401.853671,-401.845603,-401.844659,-401.885964,9
77765,CN1C2C(=O)C1C21CN1,4.0263,74.06,-0.2368,-0.005,0.2318,0.134993,30.622,-417.895257,-417.887331,-417.886387,-417.927479,9
77766,CN1C2C(=O)C1C21CO1,4.356,70.12,-0.2458,-0.0116,0.2342,0.122258,29.871,-437.778012,-437.770192,-437.769248,-437.810181,9
77767,OC1C2C(=O)C1C21CC1,3.9453,73.65,-0.2391,0.0151,0.2542,0.135024,30.768,-421.764594,-421.756765,-421.755821,-421.796664,9
77768,OC1C2C(=O)C1C21CN1,4.7635,69.88,-0.2438,0.0094,0.2532,0.123818,29.852,-437.804917,-437.797274,-437.79633,-437.836836,9
77769,OC1C2C(=O)C1C21CO1,4.8928,65.94,-0.2483,0.0042,0.2525,0.111096,29.103,-457.686907,-457.679384,-457.67844,-457.71874,9
77770,CC12C=CC(=O)C1C2O,3.715,75.05,-0.24,-0.0601,0.1799,0.13536,31.474,-421.841146,-421.833011,-421.832067,-421.873469,9
77771,CC1C2C(=O)C=CC12C,3.7313,82.01,-0.2341,-0.0501,0.184,0.158966,32.802,-385.918431,-385.909946,-385.909002,-385.951072,9
77772,CC1C2C(=O)C=CC12O,4.2145,74.31,-0.2386,-0.0562,0.1824,0.135161,31.729,-421.838093,-421.829869,-421.828925,-421.870489,9
77773,CC1N2C(=O)C=CC12C,4.4499,78.22,-0.2449,-0.05,0.1949,0.147193,31.868,-401.969587,-401.961263,-401.960319,-402.002078,9
77774,CN1C2C(=O)C=CC12C,3.2113,78.4,-0.2306,-0.0645,0.166,0.146747,32.151,-401.946878,-401.938459,-401.937515,-401.979479,9
77775,OC1C2C(=O)C=CC12O,3.1304,67.05,-0.2436,-0.0575,0.1861,0.111436,30.468,-457.760387,-457.752427,-457.751483,-457.792616,9
77776,CC1C2C(=N)OC12C#C,2.5531,79.82,-0.253,-0.0049,0.2481,0.122287,31.915,-400.688381,-400.679948,-400.679004,-400.721323,9
77777,CC1C2C(=N)OC12C#N,3.1498,73.8,-0.2841,-0.0269,0.2572,0.111973,29.815,-416.790473,-416.782419,-416.781474,-416.823204,9
77778,CC1C2C(=O)CC12C#C,2.8291,82.13,-0.2452,-0.023,0.2223,0.133868,32.832,-384.652528,-384.643945,-384.643,-384.685577,9
77779,CC1C2C(=O)CC12C#N,2.9609,75.9,-0.2651,-0.0421,0.223,0.123741,30.598,-400.757893,-400.749713,-400.748769,-400.790719,9
77780,CC1C2C(=O)NC12C#C,3.4934,77.86,-0.2428,-0.0082,0.2346,0.122697,32.034,-400.710553,-400.702144,-400.7012,-400.743355,9
77781,CC1C2C(=O)OC12C#C,4.133,74.16,-0.2613,-0.017,0.2443,0.110327,30.837,-420.591295,-420.58307,-420.582126,-420.624069,9
77782,CC1C2C(=O)OC12C#N,4.0984,68.34,-0.2981,-0.0394,0.2586,0.099938,28.787,-436.692422,-436.684537,-436.683593,-436.725056,9
77783,CC1N2C(=N)CC12C#N,4.5254,77.07,-0.2649,-0.0259,0.239,0.124009,30.735,-396.902252,-396.894002,-396.893057,-396.935087,9
77784,CC1N2C(=O)CC12C#C,3.7357,77.78,-0.2491,-0.0221,0.227,0.12186,32.116,-400.699124,-400.690604,-400.68966,-400.732099,9
77785,CC1N2C(=O)CC12C#N,3.8237,71.77,-0.2713,-0.042,0.2293,0.111592,29.978,-416.802144,-416.794005,-416.793061,-416.834913,9
77786,CN1C2C(=O)CC12C#C,2.0889,78.6,-0.2375,-0.0336,0.2039,0.1217,32.003,-400.678875,-400.670398,-400.669454,-400.711878,9
77787,CN1C2C(=O)CC12C#N,2.8179,72.44,-0.2571,-0.053,0.204,0.111401,29.922,-416.782755,-416.774626,-416.773682,-416.815599,9
77788,NC1C2C(=N)OC12C#N,2.5397,71.03,-0.2577,-0.0284,0.2293,0.101109,29.405,-432.833345,-432.825416,-432.824472,-432.86595,9
77789,NC1C2C(=O)OC12C#N,3.3543,65.66,-0.2683,-0.041,0.2273,0.089028,28.389,-452.735356,-452.727596,-452.726652,-452.767858,9
77790,OC1C2C(=N)NC12C#N,3.4781,70.15,-0.2665,-0.0244,0.2421,0.101022,29.473,-432.834744,-432.826799,-432.825855,-432.867335,9
77791,OC1C2C(=N)OC12C#C,2.2333,72.52,-0.2579,-0.0141,0.2438,0.098865,30.454,-436.609826,-436.601856,-436.600911,-436.64225,9
77792,OC1C2C(=N)OC12C#N,1.8702,66.68,-0.2835,-0.0366,0.2469,0.08844,28.422,-452.710693,-452.703063,-452.702119,-452.742962,9
77793,OC1C2C(=O)CC12C#C,2.6261,74.9,-0.2481,-0.0247,0.2234,0.110157,31.585,-420.576747,-420.56844,-420.567496,-420.609552,9
77794,OC1C2C(=O)CC12C#N,3.1302,68.74,-0.2667,-0.0438,0.2229,0.099931,29.398,-436.681239,-436.673319,-436.672375,-436.713838,9
77795,OC1C2C(=O)NC12C#C,3.1268,70.54,-0.2493,-0.0134,0.2359,0.099112,30.701,-436.63322,-436.625095,-436.624151,-436.66578,9
77796,OC1C2C(=O)OC12C#C,4.5138,67.06,-0.2663,-0.0217,0.2446,0.086569,29.584,-456.509926,-456.501979,-456.501035,-456.542434,9
77797,CC1C2C(=N)OC12C=O,3.527,73.59,-0.2627,-0.0458,0.217,0.122576,30.55,-437.866473,-437.85817,-437.857226,-437.899574,9
77798,CC1C2C(=O)CC12C=O,3.4784,75.72,-0.2546,-0.0481,0.2065,0.134067,31.466,-421.83299,-421.824483,-421.823539,-421.86633,9
77799,CC1C2C(=O)NC12C=O,3.9271,71.95,-0.2564,-0.0415,0.2149,0.122914,30.793,-437.890551,-437.882198,-437.881253,-437.923633,9
77800,CC1C2C(=O)OC12C=O,5.1382,68.17,-0.2728,-0.0537,0.2191,0.110532,29.522,-457.768592,-457.760461,-457.759517,-457.801598,9
77801,CC1N2C(=O)CC12C=O,3.5336,71.21,-0.259,-0.0544,0.2045,0.122192,30.763,-437.878461,-437.870052,-437.869108,-437.911658,9
77802,CN1C2C(=O)CC12C=O,2.5562,72.07,-0.246,-0.0571,0.1888,0.121856,30.804,-437.860789,-437.852334,-437.85139,-437.894137,9
77803,OC1C2C(=N)OC12C=O,1.999,66.25,-0.2635,-0.0538,0.2097,0.099021,29.164,-473.786888,-473.778974,-473.778029,-473.819631,9
77804,OC1C2C(=O)CC12C=O,3.7614,68.41,-0.256,-0.0532,0.2028,0.110388,30.216,-457.755762,-457.747546,-457.746602,-457.788823,9
77805,OC1C2C(=O)NC12C=O,4.0047,64.56,-0.2616,-0.0479,0.2137,0.099259,29.486,-473.811881,-473.80378,-473.802835,-473.844779,9
77806,OC1C2C(=O)OC12C=O,5.7365,61.03,-0.2766,-0.0599,0.2167,0.086688,28.327,-493.686316,-493.678417,-493.677473,-493.719129,9
77807,CC12CCC(=O)C1C2O,2.7198,75.97,-0.233,-0.0079,0.2251,0.158924,33.176,-423.050186,-423.041608,-423.040664,-423.083054,9
77808,CC12CNC(=O)C1C2O,3.8119,72.03,-0.2404,0.0156,0.256,0.148636,32.013,-439.116243,-439.108005,-439.107061,-439.148657,9
77809,CC12COC(=N)C1C2O,3.1388,73.53,-0.2501,0.0165,0.2666,0.148053,32.049,-439.090434,-439.082112,-439.081167,-439.122975,9
77810,CC12COC(=O)C1C2O,4.2617,68.16,-0.2574,0.0001,0.2576,0.136028,30.982,-458.992167,-458.984056,-458.983112,-459.024559,9
77811,CC12NCC(=O)C1C2O,2.5496,72.69,-0.2121,-0.0119,0.2002,0.147466,32.631,-439.083632,-439.075196,-439.074252,-439.116307,9
77812,CC12OCC(=O)C1C2O,2.4943,69.32,-0.237,-0.0209,0.2162,0.134429,31.775,-458.963739,-458.955395,-458.954451,-458.996407,9
77813,CC1C2C(=N)OCC12C,3.3588,80.9,-0.2486,0.0284,0.277,0.171557,33.385,-403.16861,-403.159921,-403.158977,-403.201514,9
77814,CC1C2C(=N)OCC12O,3.8861,73.52,-0.2511,0.024,0.2751,0.14783,32.3,-439.089502,-439.081087,-439.080143,-439.12214,9
77815,CC1C2C(=O)CCC12C,3.3506,83.01,-0.2309,-0.008,0.2229,0.182415,34.558,-387.123816,-387.114832,-387.113888,-387.157162,9
77816,CC1C2C(=O)CCC12O,4.0605,75.61,-0.2341,-0.0119,0.2222,0.15852,33.56,-423.046543,-423.037752,-423.036808,-423.079759,9
77817,CC1C2C(=O)COC12C,2.5286,76.3,-0.2389,-0.0204,0.2184,0.157843,33.221,-423.041545,-423.032706,-423.031762,-423.074869,9
77818,CC1C2C(=O)NCC12C,3.9631,79.36,-0.2344,0.0325,0.2669,0.171637,33.857,-403.193569,-403.184714,-403.18377,-403.226668,9
77819,CC1C2C(=O)NCC12O,4.5215,72.06,-0.2372,0.0271,0.2644,0.147977,32.733,-439.115124,-439.106565,-439.105621,-439.147919,9
77820,CC1C2C(=O)OCC12C,4.665,75.43,-0.2579,0.0122,0.2701,0.159411,32.42,-423.070826,-423.062299,-423.061355,-423.103624,9
77821,CC1C2C(=O)OCC12O,3.4935,68.33,-0.2577,0.0069,0.2646,0.135831,31.158,-458.992165,-458.98404,-458.983095,-459.024543,9
77822,CC1N2C(=N)OCC12C,4.1879,76.97,-0.2469,0.0327,0.2796,0.159522,32.578,-419.210266,-419.201689,-419.200745,-419.243143,9
77823,CC1N2C(=O)CCC12C,3.943,78.76,-0.241,-0.0016,0.2394,0.170516,33.665,-403.173169,-403.1643,-403.163356,-403.206564,9
77824,CC1N2C(=O)NCC12C,4.8456,75.55,-0.2452,0.0382,0.2834,0.159704,33.053,-419.238344,-419.229584,-419.22864,-419.271417,9
77825,CC1N2C(=O)OCC12C,5.1558,71.66,-0.2632,0.0174,0.2806,0.147491,31.547,-439.114857,-439.106454,-439.10551,-439.147599,9
77826,CN1C2C(=N)OCC12C,3.0308,77.88,-0.2384,0.0154,0.2539,0.15949,32.639,-419.201051,-419.19247,-419.191526,-419.233853,9
77827,CN1C2C(=O)CCC12C,3.09,80.15,-0.2263,-0.0197,0.2066,0.170268,33.825,-403.156171,-403.147283,-403.146338,-403.189469,9
77828,CN1C2C(=O)NCC12C,3.9261,76.25,-0.2316,0.0195,0.2511,0.159525,33.151,-419.225561,-419.216798,-419.215854,-419.258588,9
77829,CN1C2C(=O)OCC12C,3.9925,72.38,-0.2468,-0.002,0.2448,0.14734,31.68,-439.101815,-439.093404,-439.09246,-439.134498,9
77830,OC1C2C(=N)OCC12O,3.0707,66.15,-0.2518,0.0124,0.2642,0.124069,31.112,-475.010633,-475.002479,-475.001535,-475.043074,9
77831,OC1C2C(=O)CCC12O,3.2507,68.62,-0.237,-0.0123,0.2248,0.135111,32.113,-458.972248,-458.963911,-458.962967,-459.004905,9
77832,OC1C2C(=O)NCC12O,3.8622,64.73,-0.2432,0.0115,0.2546,0.124799,30.987,-475.037164,-475.029156,-475.028212,-475.069379,9
77833,OC1C2C(=O)OCC12O,4.1863,60.88,-0.26,-0.0045,0.2555,0.112032,30.053,-494.912148,-494.90421,-494.903266,-494.94442,9
77834,CC1C2C(C#C)C1C2=O,2.6277,80.03,-0.2429,0.0041,0.247,0.134398,32.013,-384.613854,-384.605528,-384.604584,-384.646485,9
77835,CC1C2C(C#N)C1C2=O,1.8668,74.46,-0.2629,-0.0134,0.2494,0.124176,29.904,-400.721043,-400.713088,-400.712144,-400.753478,9
77836,CN1C2C(C#C)C1C2=O,1.5296,77.48,-0.2491,-0.0055,0.2436,0.122103,31.329,-400.647018,-400.638756,-400.637812,-400.679668,9
77837,CN1C2C(C#N)C1C2=O,2.2439,72.13,-0.2704,-0.023,0.2474,0.111857,29.247,-416.753867,-416.745972,-416.745028,-416.786321,9
77838,OC1C2C(C#C)C1C2=O,2.6956,72.54,-0.2447,-0.0092,0.2355,0.110964,30.508,-420.543792,-420.53598,-420.535036,-420.57582,9
77839,OC1C2C(C#N)C1C2=O,2.7221,67.21,-0.2668,-0.0253,0.2415,0.100442,28.614,-436.646451,-436.638832,-436.637888,-436.678501,9
77840,CC1C2C(C#C)C2C1=O,3.003,78.77,-0.2398,-0.0183,0.2215,0.134079,32.317,-384.645775,-384.637243,-384.636299,-384.67882,9
77841,CC1C2C(C#C)N2C1=O,3.6587,74.53,-0.2478,-0.0209,0.227,0.122402,31.441,-400.691934,-400.68352,-400.682576,-400.724842,9
77842,CC1C2C(C#N)C2C1=O,5.1515,73.4,-0.2567,-0.0356,0.2211,0.123803,30.231,-400.751703,-400.743533,-400.742588,-400.784565,9
77843,CC1C2C(C#N)N2C1=N,3.9668,74.28,-0.269,-0.022,0.247,0.124313,30.275,-396.898117,-396.889948,-396.889004,-396.930867,9
77844,CC1C2C(C#N)N2C1=O,4.9035,69.32,-0.2677,-0.0402,0.2275,0.111998,29.437,-416.794901,-416.786831,-416.785887,-416.827645,9
77845,CC1N2C(C#C)C2C1=O,1.7131,75.6,-0.2417,-0.0323,0.2094,0.122044,31.599,-400.679438,-400.670988,-400.670044,-400.712429,9
77846,CC1N2C(C#N)C2C1=O,3.2695,70.31,-0.2638,-0.051,0.2129,0.111685,29.57,-416.783412,-416.77532,-416.774376,-416.816199,9
77847,CN1C2C(C#C)C2C1=O,3.4715,75.44,-0.2356,0.0003,0.2359,0.122857,31.265,-400.70219,-400.693747,-400.692803,-400.735254,9
77848,CN1C2C(C#N)C2C1=O,5.2041,70.32,-0.2543,-0.0183,0.236,0.112509,29.231,-416.807389,-416.799274,-416.798329,-416.840344,9
77849,NC1C2C(C#N)N2C1=O,3.8393,65.67,-0.2486,-0.0429,0.2057,0.1013,28.971,-432.839499,-432.831625,-432.830681,-432.87196,9
77850,OC1C2C(C#C)C2C1=O,3.442,71.32,-0.2375,-0.0282,0.2093,0.110948,30.652,-420.571725,-420.563713,-420.562769,-420.604198,9
77851,OC1C2C(C#C)N2C1=N,2.65,71.93,-0.2493,-0.0141,0.2352,0.111605,30.546,-416.717211,-416.709239,-416.708295,-416.749546,9
77852,OC1C2C(C#C)N2C1=O,3.3309,67.16,-0.2524,-0.0327,0.2198,0.099198,29.801,-436.615496,-436.607596,-436.606652,-436.647852,9
77853,OC1C2C(C#N)C2C1=O,5.2133,66.02,-0.2558,-0.0465,0.2093,0.100492,28.693,-436.676087,-436.668371,-436.667427,-436.708455,9
77854,OC1C2C(C#N)N2C1=N,5.7939,67.49,-0.2696,-0.0267,0.2429,0.1006,28.984,-432.815264,-432.807349,-432.806405,-432.84786,9
77855,OC1C2C(C#N)N2C1=O,4.2087,62.02,-0.2725,-0.0525,0.22,0.088634,27.906,-452.716987,-452.709374,-452.70843,-452.749252,9
77856,CC1C(O)C2C(C#C)N12,1.9622,77.88,-0.2287,0.0331,0.2618,0.145661,34.061,-401.855303,-401.846271,-401.845327,-401.888638,9
77857,CC1C(O)C2C(C#N)N12,4.0602,72.39,-0.2526,0.0125,0.2651,0.135435,31.932,-417.96299,-417.954373,-417.953429,-417.995997,9
77858,CC1C2C(C#C)C2C1C,0.856,88.24,-0.2405,0.0476,0.288,0.181355,36.01,-349.894654,-349.885402,-349.884458,-349.927923,9
77859,CC1C2C(C#C)C2C1O,1.7531,80.89,-0.2502,0.0346,0.2848,0.158232,34.36,-385.825766,-385.816966,-385.816022,-385.858628,9
77860,CC1C2C(C#C)N2C1C,1.473,84.82,-0.2257,0.03,0.2557,0.169484,35.284,-365.930922,-365.921746,-365.920802,-365.964155,9
77861,CC1C2C(C#N)C2C1C,4.1674,82.58,-0.2809,0.0303,0.3112,0.171193,33.855,-366.004111,-365.995239,-365.994294,-366.037197,9
77862,CC1C2C(C#N)C2C1O,4.2733,75.27,-0.2672,0.0169,0.2841,0.147973,32.285,-401.933287,-401.924832,-401.923888,-401.966,9
77863,CC1C2C(C#N)C2N1C,3.4924,80.02,-0.2153,0.0282,0.2435,0.159082,33.165,-382.037175,-382.028358,-382.027414,-382.070277,9
77864,CC1C2C(C#N)N2C1C,3.2957,79.19,-0.2505,0.0094,0.2598,0.159254,33.167,-382.038393,-382.029586,-382.028642,-382.071446,9
77865,OC1C2C(C#C)C2C1O,2.1042,73.33,-0.2499,0.0311,0.2811,0.134929,32.661,-421.75362,-421.745242,-421.744298,-421.786123,9
77866,OC1C2C(C#N)C2C1O,4.5084,67.92,-0.2708,0.0148,0.2857,0.124494,30.676,-437.860688,-437.852608,-437.851664,-437.893093,9
77867,CC1=CCC2(C)C(O)C12,1.6265,84.3,-0.218,0.0188,0.2368,0.1818,35.451,-387.097656,-387.088592,-387.087648,-387.130669,9
77868,CC1=CCC2(O)C(O)C12,0.8945,76.9,-0.2198,0.0152,0.2351,0.158056,34.397,-423.019846,-423.011041,-423.010097,-423.052618,9
77869,CC1C2C(C)=CCC12C,0.1924,91.74,-0.2142,0.0307,0.2449,0.205202,36.899,-351.173004,-351.163529,-351.162584,-351.206418,9
77870,CC1C2C(C)=CCC12O,1.2807,84.35,-0.2177,0.027,0.2446,0.181494,35.832,-387.095993,-387.086774,-387.08583,-387.129181,9
77871,CC12C(O)C1C(O)C2=O,2.5583,69.4,-0.2347,-0.0214,0.2133,0.134182,32.947,-458.947778,-458.938988,-458.938044,-458.98097,9
77872,CC1C2C(C)C(=O)C12C,2.9967,83.78,-0.2304,-0.0072,0.2232,0.180626,36.216,-387.094649,-387.08487,-387.083926,-387.128841,9
77873,CC1C2C(C)C(=O)C12O,3.0186,76.31,-0.2281,-0.014,0.2142,0.156881,35.141,-423.013868,-423.00436,-423.003416,-423.047762,9
77874,CC1C2C(O)C(=O)C12C,2.0827,76.73,-0.2268,-0.0149,0.2119,0.157013,34.986,-423.02011,-423.010587,-423.009643,-423.054084,9
77875,CC1C2C(O)C(=O)C12O,2.1504,69.51,-0.2266,-0.0206,0.206,0.133288,33.87,-458.9392,-458.929954,-458.92901,-458.972922,9
77876,CC1C2C(O)C2(C)C1=O,2.8666,76.63,-0.2322,-0.0076,0.2246,0.157074,34.923,-423.021557,-423.012104,-423.01116,-423.055414,9
77877,CC1C2C(O)C2(O)C1=O,1.9151,70.18,-0.2404,-0.0163,0.2241,0.133725,33.563,-458.943856,-458.934843,-458.933899,-458.977323,9
77878,CC1C2N(C)C(=O)C12C,3.4925,80.68,-0.227,0.0196,0.2466,0.169465,35.144,-403.152424,-403.142784,-403.14184,-403.186482,9
77879,CC1C2N(C)C(=O)C12O,3.3423,73.16,-0.2273,0.0124,0.2397,0.145668,34.067,-439.070753,-439.061401,-439.060457,-439.104489,9
77880,CC1C2N(C)C2(C)C1=O,2.1247,80.41,-0.2222,-0.0176,0.2046,0.168563,35.455,-403.125298,-403.115621,-403.114677,-403.159422,9
77881,CC1N2C(C)C(=O)C12C,1.9734,80.32,-0.2308,-0.0198,0.2111,0.168822,35.463,-403.132307,-403.122695,-403.121751,-403.166325,9
77882,CN1C2C(N)C2(O)C1=N,3.2002,74.8,-0.2165,0.0207,0.2372,0.146282,34.878,-435.203039,-435.193461,-435.192517,-435.23728,9
77883,CN1C2C(O)C(=O)C12C,1.2222,73.37,-0.2233,-0.0259,0.1974,0.144876,34.252,-439.049779,-439.040332,-439.039388,-439.083735,9
77884,CN1C2C(O)C2(C)C1=O,4.627,73.66,-0.2265,0.0181,0.2445,0.145819,33.807,-439.074722,-439.065404,-439.06446,-439.108521,9
77885,CN1C2C(O)C2(N)C1=O,5.4507,70.43,-0.2127,0.013,0.2256,0.134784,33.622,-455.115177,-455.106074,-455.10513,-455.148563,9
77886,CN1C2C(O)C2(O)C1=N,1.4875,70.85,-0.2211,0.0125,0.2336,0.13428,33.643,-455.092356,-455.083242,-455.082298,-455.12582,9
77887,CN1C2C(O)C2(O)C1=O,2.4568,65.99,-0.2288,0.0021,0.2309,0.122414,32.542,-474.995832,-474.986937,-474.985993,-475.029086,9
77888,OC1C2C(O)C(=O)C12O,3.1164,62.71,-0.2359,-0.0247,0.2112,0.110977,31.553,-494.870514,-494.862193,-494.861248,-494.903249,9
77889,CC12C(O)C1C(O)C2O,1.8755,70.43,-0.2516,0.0742,0.3259,0.159226,33.927,-460.133913,-460.125333,-460.124389,-460.16637,9
77890,CC1C(O)C2C(O)C12C,2.6413,78.21,-0.2302,0.0583,0.2885,0.181528,36.523,-424.199857,-424.190499,-424.189555,-424.233004,9
77891,CC1C(O)C2C(O)C12O,1.7486,70.64,-0.2323,0.0544,0.2867,0.157531,35.581,-460.122855,-460.113548,-460.112604,-460.156295,9
77892,CC1C(O)C2N(C)C12C,2.1573,82.85,-0.2196,0.0645,0.2841,0.192223,37.838,-404.301398,-404.29136,-404.290416,-404.335436,9
77893,CC1C2C(C)C(C)C12C,0.2397,93.3,-0.2368,0.0793,0.3161,0.227675,39.97,-352.337622,-352.327124,-352.32618,-352.372138,9
77894,CC1C2C(C)C(C)C12O,1.1895,85.65,-0.2375,0.0748,0.3123,0.203866,38.992,-388.261352,-388.251043,-388.250098,-388.295737,9
77895,CC1C2C(C)C(O)C12C,1.681,85.93,-0.2448,0.0735,0.3183,0.204229,38.72,-388.266875,-388.256585,-388.255641,-388.301327,9
77896,CC1C2C(C)C(O)C12O,0.9442,78.65,-0.2453,0.0675,0.3128,0.180635,37.474,-424.191353,-424.181506,-424.180562,-424.225143,9
77897,CC1C2C(O)C(C)C12C,1.4258,86.13,-0.2403,0.068,0.3084,0.20438,38.516,-388.267848,-388.25779,-388.256845,-388.301795,9
77898,CC1C2C(O)C(C)C12O,1.2821,78.53,-0.2419,0.0642,0.3061,0.180489,37.561,-424.191227,-424.181289,-424.180345,-424.225202,9
77899,CC1C2C(O)C(O)C12C,1.8775,78.28,-0.2462,0.0679,0.3142,0.181192,36.93,-424.197893,-424.18819,-424.187246,-424.231628,9
77900,CC1C2C(O)C(O)C12O,1.7594,70.92,-0.2454,0.0624,0.3078,0.157285,35.968,-460.120333,-460.110753,-460.109808,-460.154143,9
77901,CC1C2C(O)C2(C)C1C,1.5403,85.78,-0.2356,0.0717,0.3072,0.204408,38.476,-388.268014,-388.25805,-388.257105,-388.301744,9
77902,CC1C2C(O)C2(C)C1O,2.8053,78.45,-0.2429,0.0625,0.3054,0.18166,36.513,-424.20097,-424.191553,-424.190609,-424.234272,9
77903,CC1C2C(O)C2(O)C1C,1.9313,78.53,-0.2271,0.0734,0.3005,0.180896,37.2,-424.192397,-424.182828,-424.181883,-424.225721,9
77904,CC1C2C(O)C2(O)C1O,3.8389,71.05,-0.2331,0.0553,0.2884,0.157928,35.353,-460.121558,-460.112533,-460.111589,-460.154351,9
77905,CC1C2N(C)C(C)C12O,2.0036,82.85,-0.1895,0.0744,0.264,0.191731,38.241,-404.293292,-404.283098,-404.282154,-404.327532,9
77906,CC1C2N(C)C2(C)C1O,2.0802,83.08,-0.2193,0.0653,0.2846,0.192326,37.805,-404.301451,-404.29144,-404.290496,-404.335428,9
77907,CC1N(C)C2C(O)C12O,1.8276,75.32,-0.1922,0.064,0.2562,0.168533,36.688,-440.221684,-440.211998,-440.211054,-440.255254,9
77908,CC1N2C(C)C(O)C12C,1.8117,82.66,-0.2195,0.0613,0.2808,0.192755,37.764,-404.307475,-404.297545,-404.2966,-404.34131,9
77909,CN1C2C(O)C(O)C12C,1.1462,75.17,-0.2294,0.0582,0.2876,0.169052,36.176,-440.23024,-440.220615,-440.21967,-440.264023,9
77910,OC1C2C(O)C(O)C12O,0.6707,62.9,-0.2475,0.0639,0.3113,0.135322,32.94,-496.055416,-496.047027,-496.046083,-496.087754,9
77911,CC12C(O)C(C1O)C2=O,3.1089,68.73,-0.2331,-0.0073,0.2258,0.134457,32.716,-458.923034,-458.914481,-458.913537,-458.955766,9
77912,CC1C2C(C)C1(C)C2=O,3.1955,83.5,-0.2287,0.0173,0.246,0.180563,36.125,-387.06054,-387.050663,-387.049719,-387.095318,9
77913,CC1C2C(C)C1(O)C2=O,2.0047,76.18,-0.2346,0.0083,0.2429,0.15686,34.995,-422.986034,-422.976269,-422.975324,-423.021365,9
77914,CC1C2C(O)C1(C)C2=O,2.7106,76.49,-0.2313,0.0063,0.2376,0.157272,34.77,-422.991451,-422.982192,-422.981248,-423.024857,9
77915,CC1C2C(O)C1(O)C2=O,4.142,69.14,-0.2346,0.0012,0.2358,0.133723,33.54,-458.915084,-458.906179,-458.905234,-458.948082,9
77916,CC1C2N(C)C1(C)C2=O,2.1892,80.97,-0.2384,0.0082,0.2466,0.168557,35.322,-403.103679,-403.094222,-403.093278,-403.137296,9
77917,CN1C2C(O)C1(C)C2=O,1.8368,73.36,-0.2396,-0.0073,0.2323,0.145592,33.484,-439.030868,-439.021984,-439.02104,-439.063959,9
77918,OC1C2C(O)C1(O)C2=O,3.9985,61.37,-0.237,-0.0124,0.2245,0.110981,31.419,-494.845582,-494.83743,-494.836486,-494.877818,9
77919,OC1C2C(O)C1(C)C2O,2.8168,71.58,-0.2357,0.0657,0.3014,0.158171,34.922,-460.107914,-460.099015,-460.098071,-460.140642,9
77920,CC1C2C(C)C1(C)C2C,0.1735,94.02,-0.2743,0.0879,0.3622,0.227431,39.709,-352.312222,-352.301666,-352.300722,-352.347495,9
77921,CC1C2C(C)C1(C)C2O,1.6117,86.25,-0.2434,0.073,0.3164,0.203776,38.569,-388.240291,-388.229971,-388.229026,-388.275268,9
77922,CC1C2C(C)C1(O)C2C,1.3122,86.61,-0.247,0.075,0.322,0.2041,38.439,-388.240197,-388.229945,-388.229,-388.275435,9
77923,CC1C2C(C)C1(O)C2O,1.7749,79.02,-0.2478,0.0723,0.3202,0.180913,37.036,-424.169417,-424.159635,-424.158691,-424.203729,9
77924,CC1C2C(O)C1(C)C2O,1.3161,79.2,-0.2429,0.068,0.3109,0.180367,37.306,-424.17211,-424.162304,-424.16136,-424.205878,9
77925,CC1C2C(O)C1(C)N2C,1.0305,83.54,-0.2118,0.0713,0.2831,0.191866,37.892,-404.270212,-404.26013,-404.259186,-404.304607,9
77926,CC1C2C(O)C1(O)C2O,1.2795,71.54,-0.2372,0.0609,0.298,0.156881,36.06,-460.097812,-460.088251,-460.087307,-460.131461,9
77927,CC1N2C(C)C1(O)C2C,1.6354,83.2,-0.2341,0.072,0.3061,0.192481,37.781,-404.271197,-404.261139,-404.260195,-404.305611,9
77928,CN1C2C(O)C1(C)C2O,2.3702,76.29,-0.2136,0.0666,0.2802,0.16885,35.825,-440.205005,-440.195638,-440.194694,-440.238405,9
77929,OC1C2C(O)C1(O)C2O,4.189,64.14,-0.2391,0.0628,0.3019,0.134662,33.69,-496.032525,-496.023966,-496.023022,-496.064886,9
77930,CC1(C)C2C(O)C1C2O,1.5556,78.5,-0.252,0.0669,0.3189,0.180802,36.918,-424.151018,-424.141399,-424.140455,-424.185008,9
77931,CC1(O)C2C(O)C1C2O,2.2557,71.97,-0.2374,0.0674,0.3047,0.158141,34.703,-460.098957,-460.090398,-460.089454,-460.1312,9
77932,CC1C2C(C)C1C2(C)C,0.0503,94.15,-0.2739,0.0914,0.3653,0.227774,39.517,-352.296163,-352.28582,-352.284876,-352.331,9
77933,CC1C2C(C)C1C2(C)O,1.331,86.76,-0.2511,0.0752,0.3263,0.204197,38.302,-388.231171,-388.221204,-388.22026,-388.265535,9
77934,CC1C2C(O)C1C2(C)C,1.6109,86.39,-0.2464,0.0816,0.328,0.204242,38.374,-388.227711,-388.217601,-388.216657,-388.262644,9
77935,CC1C2C(O)C1C2(C)O,2.4897,78.97,-0.2423,0.0712,0.3135,0.180674,37.134,-424.161922,-424.152291,-424.151347,-424.195718,9
77936,CC1C2N(C)C1C2(C)O,2.066,84.74,-0.1943,0.0711,0.2654,0.191427,37.879,-404.263029,-404.253203,-404.252259,-404.296913,9
77937,CN1C2C(O)C1C2(C)C,2.514,83.47,-0.2154,0.0886,0.304,0.19264,36.794,-404.258619,-404.249235,-404.248291,-404.292098,9
77938,CN1C2C(O)C1C2(C)O,3.5666,76.44,-0.2202,0.0683,0.2885,0.168737,35.717,-440.193252,-440.184059,-440.183115,-440.22702,9
77939,CC1C2C(C)C1C21CC1,0.1574,91.77,-0.264,0.102,0.3659,0.205395,35.732,-351.080316,-351.071155,-351.070211,-351.11405,9
77940,CC1C2C(C)C1C21CO1,1.806,83.85,-0.2514,0.0941,0.3455,0.181707,34.023,-387.006888,-386.998025,-386.997081,-387.040364,9
77941,CC1C2C(O)C1C21CC1,1.5489,83.88,-0.2493,0.0778,0.3271,0.182052,34.484,-387.010938,-387.002186,-387.001241,-387.043867,9
77942,CC1C2C(O)C1C21CN1,0.206,80.44,-0.2373,0.0766,0.3139,0.171033,33.448,-403.055571,-403.047158,-403.046214,-403.087938,9
77943,CC1C2C(O)C1C21CO1,1.2161,76.47,-0.2531,0.0725,0.3256,0.158373,32.7,-422.939286,-422.930979,-422.930035,-422.971605,9
77944,CC1C2N(C)C1C21CN1,1.5301,84.82,-0.208,0.0787,0.2867,0.182254,34.077,-383.157429,-383.14884,-383.147895,-383.189958,9
77945,CC1C2N(C)C1C21CO1,1.5834,81.08,-0.2142,0.091,0.3053,0.169586,33.325,-403.041659,-403.033178,-403.032234,-403.074119,9
77946,CN1C2C(O)C1C21CC1,2.3735,80.5,-0.2221,0.0914,0.3135,0.17053,33.024,-403.046505,-403.038318,-403.037374,-403.078695,9
77947,CN1C2C(O)C1C21CN1,2.8059,76.7,-0.2325,0.0688,0.3014,0.159365,32.107,-419.088728,-419.080695,-419.079751,-419.120831,9
77948,CN1C2C(O)C1C21CO1,3.0872,72.79,-0.2405,0.0733,0.3139,0.146659,31.365,-438.972339,-438.964404,-438.963459,-439.004409,9
77949,OC1C2C(O)C1C21CC1,2.7187,76.29,-0.2416,0.0656,0.3073,0.159548,32.191,-422.947942,-422.940111,-422.939167,-422.979698,9
77950,OC1C2C(O)C1C21CN1,3.7745,72.45,-0.2412,0.0612,0.3024,0.148414,31.26,-438.988803,-438.98115,-438.980206,-439.020426,9
77951,OC1C2C(O)C1C21CO1,3.8868,68.55,-0.2479,0.0573,0.3052,0.135716,30.508,-458.871463,-458.863924,-458.86298,-458.903023,9
77952,CC1C2C(C#C)C1N2C,0.4609,88.23,-0.2184,0.0378,0.2562,0.16901,35.068,-365.893658,-365.884624,-365.88368,-365.92683,9
77953,CC1C2C(C#N)C1N2C,3.3071,82.43,-0.2371,0.0171,0.2542,0.158815,32.936,-382.002494,-381.993831,-381.992887,-382.035473,9
77954,CC1C2C(C)C1C2C#C,0.8128,90.76,-0.2507,0.0481,0.2987,0.181227,35.645,-349.865493,-349.856123,-349.855178,-349.89978,9
77955,CC1C2C(C)C1C2C#N,4.3646,84.92,-0.3006,0.0285,0.3291,0.171078,33.497,-365.97424,-365.96524,-365.964296,-366.008382,9
77956,CC1C2C(C)N1C2C#C,1.6973,87.41,-0.2266,0.0298,0.2564,0.169611,34.91,-365.890604,-365.881459,-365.880515,-365.924506,9
77957,CC1C2C(C)N1C2C#N,4.6147,81.57,-0.2476,0.0089,0.2566,0.159355,32.84,-381.997145,-381.988367,-381.987423,-382.030796,9
77958,CC1C2C(O)C1C2C#C,1.2583,82.74,-0.2491,0.0443,0.2934,0.157768,34.447,-385.795676,-385.786679,-385.785735,-385.829174,9
77959,CC1C2C(O)C1C2C#N,3.186,77.17,-0.2735,0.0248,0.2983,0.147626,32.269,-401.903735,-401.89516,-401.894216,-401.936935,9
77960,CN1C2C(O)C1C2C#C,1.7291,80.01,-0.223,0.0355,0.2585,0.146171,32.987,-401.826759,-401.818368,-401.817424,-401.859314,9
77961,CN1C2C(O)C1C2C#N,1.8402,74.43,-0.2438,0.0146,0.2585,0.135833,30.942,-417.934593,-417.926548,-417.925604,-417.966988,9
77962,OC1C2C(O)C1C2C#C,2.3211,75.32,-0.2442,0.042,0.2863,0.135345,32.117,-421.732826,-421.724831,-421.723886,-421.764887,9
77963,OC1C2C(O)C1C2C#N,2.3547,69.91,-0.2654,0.022,0.2875,0.125079,30.007,-437.8406,-437.832968,-437.832024,-437.872492,9
77964,CC1C2C(C)C1C2C=O,2.5744,84.39,-0.2447,-0.0242,0.2205,0.181253,34.395,-387.03961,-387.030205,-387.029261,-387.074807,9
77965,CC1C2C(C)C1N2C=O,4.1738,82.1,-0.2335,0.0148,0.2483,0.169994,33.555,-403.093592,-403.084488,-403.083543,-403.127756,9
77966,CC1C2C(C)N1C2C=O,2.2439,80.47,-0.2365,-0.0316,0.2049,0.169347,33.775,-403.06477,-403.055492,-403.054548,-403.099741,9
77967,CC1C2C(C=O)C1N2C,2.1336,82.31,-0.2198,-0.0221,0.1977,0.168561,33.906,-403.068828,-403.059685,-403.058741,-403.102794,9
77968,CC1C2C(O)C1C2C=O,0.9957,76.86,-0.2493,-0.0285,0.2208,0.157899,33.158,-422.970526,-422.961577,-422.960632,-423.004332,9
77969,CC1C2C(O)C1N2C=O,2.9399,75.14,-0.2385,0.0104,0.2489,0.146595,32.22,-439.027022,-439.018473,-439.017529,-439.060029,9
77970,CN1C2C(O)C1C2C=O,1.7071,74.24,-0.2376,-0.0307,0.2069,0.145718,31.843,-439.00235,-438.993893,-438.992949,-439.035621,9
77971,OC1C2C(O)C1C2C=O,1.9422,69.74,-0.2514,-0.0343,0.2171,0.135346,30.939,-458.907856,-458.899814,-458.89887,-458.940487,9
77972,OC1C2C(O)C1N2C=O,4.1049,67.31,-0.244,0.0081,0.2521,0.123779,30.115,-474.959437,-474.951614,-474.950669,-474.99174,9
77973,CC12C=CC(O)C1C2O,2.4353,76.2,-0.2213,0.0023,0.2236,0.159176,33.522,-423.014271,-423.005851,-423.004906,-423.046528,9
77974,CC1C2C(C)C=CC12C,0.1666,91.05,-0.2206,0.0214,0.242,0.205679,36.663,-351.163573,-351.154281,-351.153337,-351.196659,9
77975,CC1C2C(C)C=CC12O,1.2812,83.27,-0.225,0.0173,0.2423,0.181919,35.613,-387.085753,-387.076692,-387.075748,-387.118645,9
77976,CC1C2C(O)C=CC12C,1.8422,83.29,-0.228,0.0067,0.2347,0.182263,35.429,-387.088023,-387.078989,-387.078045,-387.120933,9
77977,CC1C2C(O)C=CC12O,1.3701,76.06,-0.2299,0.0057,0.2356,0.158219,34.458,-423.008294,-422.999417,-422.998473,-423.041101,9
77978,CC1C=CC2(C)C(O)C12,1.6155,83.54,-0.2197,0.0082,0.2279,0.182267,35.215,-387.08952,-387.080631,-387.079687,-387.122212,9
77979,CC1C=CC2(O)C(O)C12,2.7413,76.03,-0.2296,-0.0003,0.2293,0.158715,33.999,-423.012109,-423.003587,-423.002643,-423.04442,9
77980,CN1C2C(O)C=CC12C,2.2828,80.48,-0.2185,-0.0001,0.2184,0.169802,34.844,-403.12005,-403.110995,-403.110051,-403.153029,9
77981,OC1C2C(O)C=CC12O,2.7494,67.87,-0.239,-0.0089,0.2301,0.135283,32.521,-458.936305,-458.928064,-458.92712,-458.968463,9
77982,CC1C2C(C)CC12C#C,0.9419,91.69,-0.2254,0.0413,0.2667,0.18105,36.557,-349.901225,-349.891793,-349.890849,-349.934788,9
77983,CC1C2C(C)CC12C#N,4.5708,85.49,-0.263,0.0213,0.2843,0.171079,34.237,-366.009668,-366.000639,-365.999695,-366.04306,9
77984,CC1C2C(C)NC12C#N,3.9657,82.38,-0.2346,0.0095,0.2441,0.159453,33.646,-382.044842,-382.035979,-382.035035,-382.078031,9
77985,CC1C2C(C)OC12C#C,1.8072,84.67,-0.2276,0.0208,0.2484,0.156861,34.938,-385.820272,-385.811155,-385.810211,-385.853562,9
77986,CC1C2C(C)OC12C#N,4.8701,78.58,-0.2573,-0.0014,0.256,0.146672,32.77,-401.9253,-401.91656,-401.915616,-401.95842,9
77987,CC1C2C(O)CC12C#C,1.3067,84.32,-0.2299,0.0367,0.2666,0.157487,35.269,-385.828908,-385.81974,-385.818796,-385.86228,9
77988,CC1C2C(O)CC12C#N,4.3113,78.28,-0.2671,0.0172,0.2842,0.147475,32.968,-401.936912,-401.928153,-401.927209,-401.970086,9
77989,CC1C2N(C)CC12C#N,4.7597,82.94,-0.2232,0.0177,0.2409,0.1589,33.475,-382.039904,-382.030886,-382.029941,-382.073385,9
77990,CC1CC2(C#C)C(O)C12,0.5302,84.46,-0.2269,0.0358,0.2627,0.157584,35.184,-385.828923,-385.819845,-385.8189,-385.862087,9
77991,CC1CC2(C#C)C1N2C,1.5817,87.93,-0.2379,0.0331,0.2711,0.16885,35.605,-365.935697,-365.926425,-365.925481,-365.969252,9
77992,CC1CC2(C#N)C(O)C12,3.3467,78.45,-0.2615,0.0159,0.2774,0.147599,32.85,-401.936723,-401.928073,-401.927129,-401.969673,9
77993,CC1CC2(C#N)C1N2C,5.0361,81.92,-0.2595,0.0119,0.2714,0.158735,33.423,-382.042539,-382.033654,-382.03271,-382.075896,9
77994,CC1N2C(C)CC12C#C,1.7617,88.03,-0.2246,0.0229,0.2475,0.169197,35.787,-365.937599,-365.928326,-365.927381,-365.970961,9
77995,CC1N2C(C)CC12C#N,4.9332,81.87,-0.2498,0.0022,0.252,0.159067,33.578,-382.043721,-382.034836,-382.033892,-382.076901,9
77996,CC1NC2(C#N)C(N)C12,3.1068,79.31,-0.2271,0.0077,0.2348,0.148843,32.977,-398.090429,-398.081797,-398.080852,-398.123372,9
77997,CC1NC2(C#N)C(O)C12,3.8329,74.8,-0.247,0.0001,0.2471,0.136283,31.751,-417.971684,-417.963391,-417.962447,-418.004348,9
77998,CC1OC2(C#C)C(O)C12,1.694,76.98,-0.2343,0.0104,0.2447,0.133607,33.263,-421.745868,-421.737251,-421.736307,-421.778667,9
77999,CC1OC2(C#N)C(N)C12,3.8829,75.5,-0.2378,-0.0039,0.2339,0.136038,32.144,-417.969734,-417.961216,-417.960272,-418.0026,9
78000,CC1OC2(C#N)C(O)C12,4.1778,71.06,-0.2613,-0.0124,0.2489,0.123282,31.183,-437.849577,-437.841304,-437.84036,-437.882234,9
78001,CN1C2C(O)CC12C#C,2.3619,80.82,-0.238,0.0282,0.2662,0.145434,34.376,-401.858542,-401.849545,-401.848601,-401.891751,9
78002,CN1C2C(O)CC12C#N,5.0734,74.87,-0.2577,0.0074,0.2651,0.135287,32.211,-417.965057,-417.956427,-417.955483,-417.998106,9
78003,CN1CC2(C#C)C(O)C12,1.7943,81.59,-0.206,0.0309,0.2369,0.145541,34.33,-401.857346,-401.848337,-401.847393,-401.890512,9
78004,CN1CC2(C#N)C(N)C12,4.83,79.49,-0.2189,0.0177,0.2367,0.148298,32.834,-398.086577,-398.07784,-398.076895,-398.119632,9
78005,CN1CC2(C#N)C(O)C12,5.114,75.62,-0.2242,0.0104,0.2346,0.135458,32.074,-417.964207,-417.955587,-417.954643,-417.997201,9
78006,NC1C2C(O)CC12C#N,3.6296,74.17,-0.2638,0.0141,0.2779,0.13761,31.48,-417.987394,-417.979258,-417.978314,-418.019853,9
78007,OC1C2C(O)CC12C#C,2.7865,76.66,-0.2273,0.0284,0.2557,0.134555,33.318,-421.757621,-421.749135,-421.748191,-421.790222,9
78008,OC1C2C(O)CC12C#N,5.299,70.73,-0.2589,0.0093,0.2682,0.124486,31.018,-437.864731,-437.856659,-437.855715,-437.897127,9
78009,CC1C2C(C)CC12C=O,3.3263,85.72,-0.2406,-0.0152,0.2254,0.181524,35.032,-387.083584,-387.074313,-387.073369,-387.11731,9
78010,CC1C2C(C)OC12C=O,4.3282,78.83,-0.2426,-0.0251,0.2175,0.157097,33.575,-423.000096,-422.991073,-422.990129,-423.033656,9
78011,CC1C2C(O)CC12C=O,2.4169,78.33,-0.2445,-0.0192,0.2252,0.15803,33.709,-423.010913,-423.001937,-423.000993,-423.044392,9
78012,CC1C2N(C)CC12C=O,3.6168,82.86,-0.2142,-0.0192,0.195,0.169327,34.298,-403.113523,-403.104225,-403.103281,-403.147402,9
78013,CC1CC2(C=O)C(O)C12,2.2679,78.59,-0.2451,-0.0216,0.2235,0.157991,33.691,-423.009762,-423.000816,-422.999872,-423.043151,9
78014,CC1CC2(C=O)C1N2C,3.2737,81.74,-0.2428,-0.0248,0.218,0.1694,34.191,-403.118682,-403.109563,-403.108619,-403.152339,9
78015,CC1N2C(C)CC12C=O,3.1773,81.68,-0.2369,-0.0291,0.2077,0.169542,34.411,-403.118911,-403.109735,-403.108791,-403.152542,9
78016,CC1OC2(C=O)C(O)C12,3.3852,71.11,-0.2454,-0.0336,0.2117,0.133848,31.908,-458.924602,-458.91607,-458.915126,-458.957692,9
78017,CN1C2C(O)CC12C=O,2.7836,74.67,-0.2443,-0.0282,0.2161,0.145972,32.971,-439.041669,-439.032798,-439.031854,-439.075059,9
78018,CN1CC2(C=O)C(O)C12,4.2262,75.39,-0.216,-0.0264,0.1896,0.145855,32.919,-439.037379,-439.028457,-439.027513,-439.070827,9
78019,OC1C2C(O)CC12C=O,3.3392,70.72,-0.2449,-0.0249,0.2201,0.134999,31.78,-458.938407,-458.930066,-458.929121,-458.971228,9
78020,CC12CCC(O)C1C2O,2.2527,77.7,-0.2387,0.0634,0.3022,0.183145,34.985,-424.225689,-424.216863,-424.215919,-424.258458,9
78021,CC12OCC(O)C1C2O,2.7433,70.94,-0.2207,0.0522,0.2729,0.158719,33.638,-460.141252,-460.132608,-460.131664,-460.173895,9
78022,CC1C2C(C)CCC12C,0.1241,92.47,-0.2482,0.0795,0.3276,0.229559,38.167,-352.371145,-352.361371,-352.360427,-352.404939,9
78023,CC1C2C(C)CCC12O,1.2502,84.95,-0.2419,0.0778,0.3196,0.205915,37.079,-388.29504,-388.285547,-388.284603,-388.328541,9
78024,CC1C2C(C)COC12C,1.319,85.34,-0.2217,0.0795,0.3012,0.205333,36.75,-388.29139,-388.281753,-388.280809,-388.325221,9
78025,CC1C2C(C)OCC12C,1.4169,85.73,-0.2419,0.0842,0.3261,0.20573,36.457,-388.29822,-388.288866,-388.287921,-388.331444,9
78026,CC1C2C(C)OCC12O,1.3721,78.21,-0.2463,0.0754,0.3217,0.182048,35.382,-424.220272,-424.211192,-424.210248,-424.253222,9
78027,CC1C2C(O)CCC12C,1.3591,85.33,-0.2488,0.074,0.3228,0.205916,36.97,-388.295581,-388.285961,-388.285017,-388.329549,9
78028,CC1C2C(O)CCC12O,1.6169,77.88,-0.2435,0.0717,0.3152,0.182214,35.901,-424.219584,-424.210219,-424.209275,-424.25333,9
78029,CC1C2C(O)COC12C,1.7614,78.52,-0.2299,0.0672,0.2971,0.181455,35.513,-424.215349,-424.205986,-424.205042,-424.24908,9
78030,CC1CCC2(C)C(O)C12,1.3974,85.29,-0.2384,0.0685,0.307,0.206095,36.837,-388.2984,-388.289011,-388.288067,-388.331671,9
78031,CC1CCC2(O)C(O)C12,1.9923,77.81,-0.2339,0.0635,0.2975,0.182349,35.786,-424.221017,-424.211879,-424.210935,-424.254067,9
78032,CC1COC2(C)C(O)C12,1.2033,77.72,-0.2318,0.077,0.3088,0.181931,35.29,-424.217965,-424.208727,-424.207783,-424.251432,9
78033,CC1OCC2(C)C(O)C12,2.1605,78.09,-0.2322,0.0768,0.309,0.182755,34.588,-424.224611,-424.215832,-424.214888,-424.2573,9
78034,CC1OCC2(C)C1N2C,0.801,82.19,-0.2184,0.0862,0.3046,0.193442,35.834,-404.333541,-404.324151,-404.323207,-404.367033,9
78035,CC1OCC2(O)C(O)C12,0.8824,70.54,-0.232,0.0649,0.297,0.159053,33.518,-460.145671,-460.137177,-460.136233,-460.178079,9
78036,CN1C2C(O)CCC12C,2.3859,82.15,-0.2138,0.0676,0.2814,0.193803,36.207,-404.330711,-404.321174,-404.32023,-404.364997,9
78037,OC1C2C(O)CCC12O,1.766,70.27,-0.237,0.0607,0.2977,0.159449,33.902,-460.148954,-460.140401,-460.139457,-460.18146,9
78038,CC1(C)C2C(O)C(=N)N12,3.1575,77.23,-0.2407,0.0,0.2406,0.157883,34.705,-419.165577,-419.156478,-419.155534,-419.198784,9
78039,CC1(C)C2C(O)C(=O)N12,2.7065,72.58,-0.2381,-0.015,0.2231,0.14531,34.03,-439.066549,-439.057446,-439.056501,-439.099838,9
78040,CC1(C)C2C1C(=O)C2O,2.8983,76.87,-0.2387,-0.0171,0.2216,0.157029,34.811,-423.015062,-423.005831,-423.004887,-423.04867,9
78041,CC1(O)C2C1C(=O)C2O,2.7426,69.89,-0.2401,-0.0203,0.2198,0.133241,33.677,-458.938905,-458.930005,-458.929061,-458.972156,9
78042,CC1C2C(C1=O)C2(C)C,3.3034,84.19,-0.2329,-0.0077,0.2252,0.180616,36.048,-387.09452,-387.085066,-387.084121,-387.128147,9
78043,CC1C2C(C1=O)C2(C)O,2.4653,77.12,-0.234,-0.0102,0.2238,0.156774,34.968,-423.019088,-423.009924,-423.00898,-423.052442,9
78044,CC1C2N(C1=O)C2(C)C,3.9172,80.1,-0.237,-0.0071,0.23,0.168803,35.32,-403.145071,-403.135656,-403.134712,-403.178729,9
78045,CC1N2C(C1=O)C2(C)C,2.4726,80.95,-0.2363,-0.0222,0.214,0.168669,35.35,-403.134602,-403.125246,-403.124302,-403.168148,9
78046,CN1C2C(C1=O)C2(C)C,3.7929,80.69,-0.2291,0.0175,0.2466,0.16939,35.03,-403.150304,-403.140931,-403.139987,-403.183918,9
78047,CN1C2C(C1=O)C2(C)O,2.9226,73.54,-0.2322,0.0154,0.2476,0.145561,33.946,-439.074751,-439.065653,-439.064709,-439.108108,9
78048,CC1(C)C2C1C(O)C2O,1.4336,78.9,-0.2426,0.0616,0.3042,0.18119,36.547,-424.193942,-424.184577,-424.183633,-424.227253,9
78049,CC1(O)C2C1C(O)C2O,2.6207,71.64,-0.2451,0.0597,0.3048,0.157289,35.501,-460.117382,-460.108272,-460.107328,-460.15047,9
78050,CC1C(O)C2N1C2(C)C,0.8219,82.68,-0.2239,0.0652,0.2891,0.192259,37.724,-404.309142,-404.299349,-404.298405,-404.342887,9
78051,CC1C2C(C1C)C2(C)C,0.0661,93.58,-0.2423,0.0899,0.3322,0.227526,39.694,-352.341296,-352.331137,-352.330193,-352.375293,9
78052,CC1C2C(C1C)C2(C)O,1.332,86.06,-0.2376,0.076,0.3136,0.203664,38.654,-388.265301,-388.255381,-388.254437,-388.299112,9
78053,CC1C2C(C1O)C2(C)C,1.575,86.18,-0.2409,0.0704,0.3113,0.204146,38.387,-388.266695,-388.256837,-388.255893,-388.300446,9
78054,CC1C2C(C1O)C2(C)O,0.6146,78.78,-0.2372,0.0667,0.3039,0.18032,37.31,-424.190687,-424.181101,-424.180157,-424.224202,9
78055,CC1C2C(C=O)C1C2=O,2.1936,74.02,-0.2492,-0.0376,0.2117,0.134021,30.868,-421.789249,-421.780796,-421.779852,-421.822766,9
78056,CC1C2N(C=O)C1C2=O,3.4845,72.22,-0.2518,-0.0188,0.233,0.122614,30.101,-437.841218,-437.83304,-437.832096,-437.874161,9
78057,CN1C2C(C=O)C1C2=O,2.3728,72.46,-0.2441,-0.0335,0.2106,0.122291,30.189,-437.825862,-437.817588,-437.816644,-437.85908,9
78058,OC1C2N(C=N)C1C2=O,4.1963,69.46,-0.2298,-0.0196,0.2102,0.111215,29.805,-453.8614,-453.853449,-453.852504,-453.89386,9
78059,OC1C2N(C=O)C1C2=O,1.4216,64.21,-0.2641,-0.0335,0.2306,0.099258,28.554,-473.766236,-473.758551,-473.757606,-473.798509,9
78060,CC1C2C(C=O)C2C1=O,3.4157,74.48,-0.2511,-0.0438,0.2073,0.134177,31.172,-421.823608,-421.815101,-421.814157,-421.857133,9
78061,CC1C2C(C=O)N2C1=O,4.9331,70.02,-0.2494,-0.0578,0.1915,0.122482,30.283,-437.868179,-437.859828,-437.858884,-437.901138,9
78062,CC1C2C(N2C=O)C1=O,4.2815,72.67,-0.2491,-0.0333,0.2158,0.122287,30.434,-437.871418,-437.862965,-437.862021,-437.904879,9
78063,CC1N2C(C=O)C2C1=O,3.2347,70.9,-0.2463,-0.0635,0.1828,0.122147,30.434,-437.854728,-437.84632,-437.845376,-437.887814,9
78064,CN1C2C(C=O)C2C1=O,4.4789,70.59,-0.2376,-0.0444,0.1932,0.122952,30.094,-437.878093,-437.869624,-437.86868,-437.911836,9
78065,OC1C2C(C=O)C2C1=O,3.5083,67.58,-0.2477,-0.0412,0.2065,0.110636,29.933,-457.748582,-457.740336,-457.739392,-457.781894,9
78066,OC1C2C(C=O)N2C1=N,2.7926,67.44,-0.2532,-0.0731,0.18,0.112271,28.838,-453.897311,-453.889603,-453.888659,-453.929575,9
78067,OC1C2C(C=O)N2C1=O,4.3153,62.66,-0.2559,-0.0816,0.1743,0.099666,28.259,-473.794796,-473.787066,-473.786122,-473.827313,9
78068,OC1C2C(N2C=O)C1=O,2.548,65.38,-0.2581,-0.0433,0.2148,0.098588,29.204,-473.790802,-473.782537,-473.781592,-473.824329,9
78069,CC1C(O)C2C(C=O)N12,2.4909,72.34,-0.2381,-0.021,0.2171,0.145616,32.807,-439.032266,-439.023282,-439.022338,-439.065913,9
78070,CC1C2C(C1C)N2C=O,3.8062,82.28,-0.2386,0.0053,0.2439,0.169552,34.001,-403.127913,-403.118766,-403.117822,-403.161796,9
78071,CC1C2C(C1O)N2C=O,4.2128,75.11,-0.2429,0.0024,0.2453,0.145866,32.823,-439.052037,-439.043104,-439.04216,-439.085741,9
78072,CC1C2C(C=O)C2C1C,3.5708,84.21,-0.2374,-0.0181,0.2193,0.181417,34.916,-387.070249,-387.0609,-387.059956,-387.104389,9
78073,CC1C2C(C=O)C2C1O,4.6195,76.76,-0.2323,-0.0129,0.2194,0.158074,33.49,-423.000352,-422.991393,-422.990449,-423.034009,9
78074,CC1C2C(C=O)N2C1C,2.2315,80.5,-0.2384,-0.0362,0.2021,0.169795,33.961,-403.104807,-403.095705,-403.094761,-403.138354,9
78075,OC1C2C(C1O)N2C=O,4.1342,67.62,-0.2476,-0.0026,0.245,0.122983,30.924,-474.978135,-474.969764,-474.96882,-475.01131,9
78076,OC1C2C(C=O)C2C1O,3.4566,68.26,-0.2568,-0.0409,0.2159,0.135814,30.48,-458.937667,-458.929768,-458.928823,-458.969891,9
78077,CC12CC(C#C)C1C2O,1.544,81.87,-0.2436,0.0409,0.2845,0.157306,35.137,-385.827906,-385.818749,-385.817805,-385.861177,9
78078,CC12CC(C#N)C1C2O,4.267,76.39,-0.2654,0.0279,0.2933,0.147238,32.918,-401.936772,-401.928054,-401.92711,-401.969795,9
78079,CC12NC(C#N)C1C2O,5.9924,73.01,-0.2429,0.0096,0.2525,0.13579,32.053,-417.9683,-417.959839,-417.958895,-418.001151,9
78080,CC12OC(C#C)C1C2O,1.8197,74.87,-0.2322,0.0128,0.245,0.133203,33.434,-421.743399,-421.734598,-421.733654,-421.776464,9
78081,CC12OC(C#N)C1C2O,4.9257,69.66,-0.2586,-0.001,0.2575,0.122543,31.625,-437.846528,-437.837975,-437.837031,-437.879468,9
78082,CC1C2C(CC12C)C#C,0.9601,89.81,-0.2424,0.0535,0.2959,0.180797,36.429,-349.901076,-349.891643,-349.890699,-349.934779,9
78083,CC1C2C(CC12C)C#N,4.4022,84.26,-0.2649,0.0339,0.2988,0.170657,34.255,-366.009985,-366.000939,-365.999994,-366.043496,9
78084,CC1C2C(CC12O)C#C,1.9817,82.48,-0.2462,0.0515,0.2978,0.156984,35.402,-385.82355,-385.814325,-385.813381,-385.857097,9
78085,CC1C2C(CC12O)C#N,5.4903,76.97,-0.2676,0.032,0.2996,0.14679,33.241,-401.931954,-401.923104,-401.92216,-401.965324,9
78086,CC1C2C(NC12C)C#N,3.509,80.83,-0.2338,0.0144,0.2482,0.159057,33.673,-382.044618,-382.03564,-382.034696,-382.078115,9
78087,CC1C2C(OC12C)C#C,1.6689,82.5,-0.2373,0.0249,0.2622,0.156467,34.971,-385.820014,-385.810757,-385.809813,-385.853675,9
78088,CC1C2C(OC12C)C#N,4.407,77.04,-0.2584,0.0036,0.262,0.146158,32.917,-401.925836,-401.916938,-401.915994,-401.959308,9
78089,CC1N2C(CC12C)C#C,2.0357,86.31,-0.2291,0.0408,0.2699,0.16894,35.702,-365.939877,-365.930583,-365.929639,-365.973426,9
78090,CC1N2C(CC12C)C#N,5.2953,80.71,-0.2487,0.0197,0.2685,0.158708,33.591,-382.047193,-382.038272,-382.037328,-382.080552,9
78091,CN1C2C(CC12C)C#N,3.9379,81.46,-0.2512,0.0298,0.2811,0.15859,33.485,-382.045134,-382.036197,-382.035253,-382.078582,9
78092,OC1C2C(CC12O)C#C,1.6892,75.0,-0.2473,0.0496,0.2969,0.133522,34.037,-421.748763,-421.739889,-421.738945,-421.781982,9
78093,OC1C2C(CC12O)C#N,5.0762,69.68,-0.2659,0.0303,0.2962,0.123375,31.827,-437.857085,-437.848618,-437.847674,-437.890089,9
78094,CC12CC(C=O)C1C2O,3.2875,76.33,-0.2396,-0.038,0.2016,0.158154,33.117,-423.00887,-423.000146,-422.999202,-423.041988,9
78095,CC12CN(C=O)C1C2O,4.5126,74.62,-0.2305,0.0238,0.2544,0.146436,32.739,-439.067319,-439.058476,-439.057532,-439.100795,9
78096,CC12OC(C=O)C1C2O,2.7087,68.94,-0.241,-0.0226,0.2184,0.132967,32.331,-458.921283,-458.912508,-458.911564,-458.954742,9
78097,CC1C2C(CC12C)C=O,3.247,84.46,-0.2435,-0.0183,0.2252,0.18087,35.195,-387.079776,-387.070349,-387.069405,-387.114045,9
78098,CC1C2C(CC12O)C=O,3.8378,76.99,-0.2432,-0.0199,0.2233,0.157139,34.127,-423.002366,-422.993173,-422.992229,-423.036447,9
78099,CC1C2C(OC12C)C=O,3.1144,77.02,-0.2401,-0.0322,0.2079,0.156293,33.929,-422.999754,-422.990447,-422.989503,-423.034126,9
78100,CC1C2N(CC12C)C=O,4.2737,81.81,-0.2298,0.0275,0.2573,0.17001,34.079,-403.144214,-403.135013,-403.134068,-403.178158,9
78101,CC1C2N(CC12O)C=O,4.2288,74.18,-0.2315,0.0238,0.2553,0.146298,32.969,-439.065155,-439.056248,-439.055304,-439.098792,9
78102,CC1N2C(CC12C)C=O,3.0272,80.09,-0.2366,-0.0232,0.2133,0.16885,34.457,-403.120886,-403.111579,-403.110635,-403.15502,9
78103,CN1C2C(CC12C)C=O,2.6973,81.83,-0.2427,-0.0231,0.2196,0.168821,34.428,-403.114896,-403.105595,-403.104651,-403.149062,9
78104,OC1C2C(CC12O)C=O,3.3049,69.76,-0.2448,-0.0212,0.2237,0.133579,32.802,-458.927391,-458.91852,-458.917576,-458.961199,9
78105,OC1C2N(CC12O)C=O,4.1904,67.09,-0.2328,0.02,0.2528,0.122668,31.635,-474.988034,-474.979469,-474.978525,-475.021241,9
78106,CC1(C)CC2(O)C(O)C12,2.0129,78.71,-0.2356,0.0636,0.2992,0.179935,37.796,-424.193094,-424.183387,-424.182442,-424.226531,9
78107,CC1(O)CC2(O)C(O)C12,1.4956,71.63,-0.2326,0.0689,0.3015,0.156563,36.397,-460.123294,-460.114045,-460.1131,-460.156278,9
78108,CC12CC(C)(C)C1C2O,1.6158,86.13,-0.2367,0.0729,0.3096,0.203756,38.796,-388.271429,-388.261536,-388.260592,-388.304982,9
78109,CC12CC(C)(O)C1C2O,2.8181,78.63,-0.2303,0.0609,0.2912,0.180776,36.981,-424.205566,-424.196263,-424.195319,-424.238565,9
78110,CC12OC(C)(C)C1C2O,1.8183,78.59,-0.2292,0.0728,0.302,0.179797,37.147,-424.198744,-424.189211,-424.188267,-424.23204,9
78111,CC1C2C1(C)CC2(C)C,0.233,93.71,-0.2379,0.0897,0.3276,0.226986,40.201,-352.347718,-352.33742,-352.336476,-352.381766,9
78112,CC1C2C1(C)CC2(C)O,1.13,86.7,-0.2355,0.0786,0.3141,0.203344,39.074,-388.27495,-388.264924,-388.263979,-388.308767,9
78113,CC1C2C1(C)OC2(C)C,1.5093,86.59,-0.2217,0.0922,0.3139,0.202614,39.01,-388.274771,-388.264639,-388.263694,-388.308711,9
78114,CC1C2C1(O)CC2(C)C,1.1486,86.35,-0.2411,0.0761,0.3171,0.20337,39.036,-388.271665,-388.261655,-388.26071,-388.305427,9
78115,CC1C2C1(O)CC2(C)O,2.3682,79.3,-0.2394,0.0741,0.3135,0.17957,37.973,-424.198283,-424.1885,-424.187556,-424.231873,9
78116,CN1C2C1(C)CC2(C)C,1.3301,90.92,-0.2055,0.0914,0.2969,0.214998,39.494,-368.380226,-368.370083,-368.369138,-368.414104,9
78117,CN1C2C1(C)CC2(C)O,0.6305,83.77,-0.2087,0.0802,0.289,0.191243,38.436,-404.307052,-404.297127,-404.296183,-404.340776,9
78118,CC1C2C(C#C)C(=O)N12,3.6099,74.75,-0.2468,-0.0175,0.2293,0.122481,31.435,-400.692721,-400.684331,-400.683386,-400.725643,9
78119,CC1C2C(C#N)C(=N)N12,2.3807,74.39,-0.2635,-0.0179,0.2457,0.124397,30.232,-396.898022,-396.889881,-396.888937,-396.930809,9
78120,CC1C2C(C#N)C(=O)N12,3.8623,69.73,-0.2712,-0.037,0.2342,0.112095,29.409,-416.797805,-416.789762,-416.788818,-416.830572,9
78121,CC1C2C1C(=O)C2C#C,3.3537,80.13,-0.2372,-0.0191,0.2181,0.13401,32.43,-384.644918,-384.636319,-384.635375,-384.67817,9
78122,CC1C2C1C(=O)C2C#N,5.8135,74.73,-0.2644,-0.0387,0.2258,0.123741,30.32,-400.751231,-400.743013,-400.742069,-400.784272,9
78123,CC1C2N1C(C#C)C2=O,2.542,76.97,-0.2434,-0.0334,0.21,0.122076,31.624,-400.67833,-400.669881,-400.668937,-400.71141,9
78124,CC1C2N1C(C#N)C2=O,5.8105,71.49,-0.2691,-0.0538,0.2153,0.11172,29.579,-416.782528,-416.774445,-416.773501,-416.815404,9
78125,CN1C2C1C(=O)C2C#C,2.2722,77.08,-0.2312,-0.0317,0.1995,0.121964,31.583,-400.673631,-400.665116,-400.664172,-400.706889,9
78126,OC1C2C1C(=O)C2C#C,3.2432,72.69,-0.2388,-0.0194,0.2194,0.110504,31.034,-420.569759,-420.561532,-420.560588,-420.602662,9
78127,OC1C2C1C(=O)C2C#N,6.0684,67.42,-0.2655,-0.0388,0.2267,0.100233,28.907,-436.67596,-436.668126,-436.667182,-436.708635,9
78128,CC1C2C(C=O)C(=O)N12,2.0613,69.8,-0.2522,-0.0437,0.2086,0.122421,30.262,-437.871106,-437.86271,-437.861766,-437.904437,9
78129,CC1C2C1C(=N)N2C=O,4.707,75.78,-0.2532,-0.0213,0.2318,0.135705,30.766,-418.002588,-417.994233,-417.993289,-418.035833,9
78130,CC1C2C1C(=O)N2C=N,5.4109,76.34,-0.2418,-0.0188,0.223,0.135626,30.924,-417.999698,-417.991265,-417.990321,-418.033066,9
78131,CC1C2C1C(=O)N2C=O,5.982,71.45,-0.2579,-0.0344,0.2235,0.12314,30.013,-437.89911,-437.890815,-437.889871,-437.932439,9
78132,OC1C2C1C(=N)N2C=O,4.4225,68.25,-0.2557,-0.0201,0.2356,0.112179,29.376,-453.925059,-453.917037,-453.916093,-453.957915,9
78133,OC1C2C1C(=O)N2C=N,4.574,68.98,-0.2488,-0.0289,0.2199,0.111847,29.721,-453.921052,-453.912816,-453.911872,-453.954486,9
78134,OC1C2C1C(=O)N2C=O,5.0886,64.45,-0.2667,-0.0442,0.2224,0.099354,28.839,-473.819516,-473.811411,-473.810467,-473.852931,9
78135,CC1=CC(=O)C2C(O)C12,4.0959,76.02,-0.238,-0.0537,0.1842,0.135535,31.159,-421.846211,-421.838085,-421.83714,-421.878769,9
78136,CC1C2C1C(C)=CC2=O,4.2599,84.29,-0.2298,-0.041,0.1888,0.159022,32.66,-385.927073,-385.918503,-385.917559,-385.960041,9
78137,CC1C2C1C(=O)C=C2N,5.9412,81.92,-0.2135,-0.0156,0.1979,0.148479,32.591,-401.985004,-401.976654,-401.97571,-402.01753,9
78138,CC1C2N1C(=O)C=C2C,4.9619,80.57,-0.2442,-0.0436,0.2005,0.147228,31.756,-401.976832,-401.968374,-401.96743,-402.00977,9
78139,CC1C2N1C(=O)C=C2N,6.4774,76.7,-0.2242,-0.0207,0.2035,0.136781,31.599,-418.029027,-418.020865,-418.019921,-418.06136,9
78140,CN1C2C1C(C)=CC2=O,4.2794,81.14,-0.2257,-0.0498,0.1759,0.14686,31.95,-401.951872,-401.943422,-401.942478,-401.984718,9
78141,CN1C2C1C(=O)C=C2N,5.8713,79.0,-0.2149,-0.0249,0.1901,0.136425,31.77,-418.009797,-418.001622,-418.000677,-418.042139,9
78142,NC1=CC(=O)C2C(O)C12,5.798,73.78,-0.2232,-0.0274,0.1958,0.124995,31.113,-437.90561,-437.897682,-437.896738,-437.937727,9
78143,CC1C2C1C(=O)CC2=O,2.6072,73.13,-0.2417,-0.0319,0.2097,0.135382,30.599,-421.866415,-421.858333,-421.857388,-421.899289,9
78144,CC1C2C1C(=O)NC2=N,1.2655,76.54,-0.2534,-0.0149,0.2385,0.137714,30.278,-418.059522,-418.05167,-418.050726,-418.091835,9
78145,CC1C2C1C(=O)NC2=O,2.5731,70.93,-0.2577,-0.0278,0.2299,0.125572,29.247,-437.961594,-437.953913,-437.952969,-437.993821,9
78146,CC1C2C1C(=O)OC2=N,2.9036,70.92,-0.2751,-0.0257,0.2493,0.125191,29.003,-437.93334,-437.92573,-437.924786,-437.965502,9
78147,CC1C2N1C(=N)NC2=O,1.4895,72.87,-0.258,-0.0201,0.2379,0.125686,29.459,-434.098691,-434.090971,-434.090027,-434.13091,9
78148,CC1C2N1C(=O)CC2=O,2.0877,70.52,-0.2512,-0.0444,0.2068,0.123131,29.907,-437.914697,-437.906626,-437.905682,-437.947879,9
78149,CC1C2N1C(=O)NC2=N,2.0633,72.93,-0.2641,-0.0171,0.247,0.125822,29.417,-434.102914,-434.09519,-434.094246,-434.135142,9
78150,CC1C2N1C(=O)NC2=O,2.1349,66.06,-0.267,-0.0332,0.2338,0.113821,28.223,-454.000228,-453.992742,-453.991798,-454.032272,9
78151,CC1C2N1C(=O)OC2=N,2.9892,68.52,-0.2844,-0.0261,0.2584,0.113087,28.262,-453.977134,-453.969592,-453.968648,-454.009283,9
78152,CN1C2C1C(=O)CC2=O,1.3558,70.23,-0.2497,-0.0425,0.2072,0.12327,29.796,-437.892405,-437.884385,-437.883441,-437.925312,9
78153,CN1C2C1C(=O)NC2=N,1.3164,73.5,-0.2455,-0.0235,0.222,0.125628,29.509,-434.084552,-434.07686,-434.075916,-434.11667,9
78154,CN1C2C1C(=O)NC2=O,2.758,67.8,-0.254,-0.0372,0.2167,0.11344,28.508,-453.985096,-453.977564,-453.97662,-454.017147,9
78155,CN1C2C1C(=O)OC2=N,1.4583,67.84,-0.2661,-0.0412,0.2249,0.113186,28.175,-453.959039,-453.951548,-453.950604,-453.991082,9
78156,OC1C2C1C(=O)CC2=O,3.3437,66.22,-0.2428,-0.0296,0.2132,0.111972,29.085,-457.791505,-457.783911,-457.782967,-457.823746,9
78157,OC1C2C1C(=O)NC2=N,1.1837,69.21,-0.2557,-0.018,0.2377,0.114004,29.046,-453.979031,-453.971515,-453.970571,-454.011009,9
78158,OC1C2C1C(=O)NC2=O,2.3311,63.71,-0.2597,-0.031,0.2287,0.101819,28.035,-473.881054,-473.873693,-473.872749,-473.912965,9
78159,OC1C2C1C(=O)OC2=N,3.2891,63.99,-0.2768,-0.027,0.2498,0.101592,27.59,-473.854606,-473.847368,-473.846424,-473.88641,9
78160,CC1C2C(C)CC(=O)N12,4.0722,78.15,-0.241,-0.0046,0.2365,0.171158,33.15,-403.164453,-403.155779,-403.154835,-403.197619,9
78161,CC1C2C(C)NC(=O)N12,4.8744,75.35,-0.247,0.0346,0.2816,0.160255,32.578,-419.23261,-419.224071,-419.223127,-419.265491,9
78162,CC1C2C(C)OC(=N)N12,4.2685,76.52,-0.2468,0.0313,0.2782,0.159948,32.133,-419.206541,-419.198157,-419.197213,-419.239254,9
78163,CC1C2C(C)OC(=O)N12,5.0949,71.28,-0.2636,0.0169,0.2805,0.147976,31.077,-439.111131,-439.102934,-439.10199,-439.143695,9
78164,CC1C2C(O)CC(=O)N12,3.916,71.37,-0.242,-0.0039,0.2381,0.147559,31.814,-439.089037,-439.080641,-439.079697,-439.122163,9
78165,CC1C2C1C(=N)OC2C,3.301,80.56,-0.2481,0.029,0.2771,0.17185,32.965,-403.170135,-403.161625,-403.160681,-403.20302,9
78166,CC1C2C1C(=O)CC2C,3.2805,82.48,-0.2318,-0.0091,0.2227,0.182707,34.064,-387.120075,-387.111219,-387.110274,-387.153623,9
78167,CC1C2C1C(=O)CC2O,3.2324,75.44,-0.2336,-0.012,0.2215,0.15906,32.89,-423.043089,-423.034483,-423.033539,-423.076416,9
78168,CC1C2C1C(=O)CN2C,3.2332,79.71,-0.2092,-0.0155,0.1936,0.1707,33.316,-403.149812,-403.14102,-403.140076,-403.183047,9
78169,CC1C2C1C(=O)NC2C,3.9573,80.0,-0.2336,0.031,0.2646,0.171935,33.474,-403.194945,-403.186243,-403.185299,-403.228022,9
78170,CC1C2C1C(=O)OC2C,4.4964,75.3,-0.2587,0.0128,0.2715,0.159742,31.971,-423.072341,-423.064004,-423.06306,-423.105093,9
78171,CC1C2N1C(C)CC2=O,2.5423,79.28,-0.2352,-0.0222,0.2129,0.170686,33.323,-403.156711,-403.14804,-403.147096,-403.189941,9
78172,CC1CC(=O)C2C(O)C12,2.5759,75.44,-0.2349,-0.0097,0.2252,0.15946,32.63,-423.046131,-423.037761,-423.036817,-423.078823,9
78173,CC1CC(=O)C2C1N2C,3.0501,79.44,-0.2273,-0.0211,0.2061,0.170769,33.183,-403.150135,-403.14142,-403.140476,-403.183503,9
78174,CC1NC(=O)C2C(O)C12,3.7517,71.77,-0.2421,0.0119,0.254,0.149034,31.5,-439.114412,-439.106417,-439.105473,-439.146617,9
78175,CC1NC(=O)C2C1N2C,3.9447,76.15,-0.2323,0.0194,0.2517,0.159909,32.628,-419.222836,-419.214249,-419.213305,-419.255886,9
78176,CC1OC(=N)C2C(O)C12,3.0907,73.18,-0.2526,0.015,0.2676,0.14839,31.578,-439.090786,-439.082707,-439.081762,-439.123109,9
78177,CC1OC(=N)C2C1N2C,3.0796,77.38,-0.2392,0.0156,0.2548,0.159854,32.118,-419.200203,-419.191802,-419.190857,-419.232992,9
78178,CC1OC(=O)C2C(O)C12,4.0902,67.9,-0.2596,-0.0016,0.258,0.136212,30.614,-458.992278,-458.984357,-458.983413,-459.024509,9
78179,CC1OC(=O)C2C1N2C,3.8384,72.1,-0.2469,-0.0017,0.2452,0.147712,31.151,-439.100964,-439.09273,-439.091786,-439.133627,9
78180,CN1C2C1C(=O)CC2O,3.3382,72.44,-0.2309,-0.0241,0.2067,0.146947,32.092,-439.072219,-439.063696,-439.062751,-439.105507,9
78181,CN1CC(=O)C2C(O)C12,2.6406,72.64,-0.2107,-0.0163,0.1944,0.147423,31.779,-439.075307,-439.067008,-439.066064,-439.107963,9
78182,OC1C2C1C(=O)CC2O,2.4416,68.29,-0.236,-0.0119,0.2241,0.135656,31.421,-458.96947,-458.961301,-458.960357,-459.002279,9
78183,CC1C2C(C#N)C(C)N12,2.3161,79.03,-0.2455,0.0181,0.2637,0.159465,33.093,-382.038831,-382.030038,-382.029094,-382.071984,9
78184,CC1C2C(C)C(C#C)N12,1.7251,84.58,-0.2267,0.0303,0.257,0.169554,35.248,-365.928966,-365.919753,-365.918809,-365.962391,9
78185,CC1C2C(C)C(C#N)N12,3.8943,79.15,-0.2471,0.0094,0.2565,0.159309,33.169,-382.036488,-382.027641,-382.026697,-382.069722,9
78186,CC1C2C(C1C#N)N2C,3.7695,80.61,-0.2507,0.0261,0.2768,0.158967,33.007,-382.038401,-382.029581,-382.028637,-382.07173,9
78187,CC1C2C(N)C(C#N)N12,4.9378,75.64,-0.2507,0.0125,0.2633,0.148416,32.833,-398.081369,-398.072582,-398.071637,-398.114684,9
78188,CC1C2C(O)C(C#C)N12,1.6052,77.64,-0.2311,0.0231,0.2542,0.14605,33.869,-401.857054,-401.848162,-401.847217,-401.890163,9
78189,CC1C2C(O)C(C#N)N12,3.658,72.39,-0.2524,0.0034,0.2558,0.135841,31.742,-417.963915,-417.955455,-417.954511,-417.996712,9
78190,CC1C2C(O)C2C1C#C,1.6388,80.44,-0.2459,0.0362,0.2821,0.157897,34.58,-385.822544,-385.813627,-385.812683,-385.855528,9
78191,CC1C2C(O)C2C1C#N,4.0516,75.19,-0.2702,0.024,0.2942,0.147657,32.466,-401.931349,-401.922791,-401.921847,-401.964196,9
78192,CC1C2C1C(C#C)C2C,0.7917,89.16,-0.2452,0.0501,0.2953,0.181127,36.002,-349.896564,-349.887263,-349.886319,-349.93013,9
78193,CC1C2C1C(C#C)C2O,1.6239,81.91,-0.2508,0.0369,0.2877,0.157706,34.643,-385.822411,-385.813439,-385.812494,-385.855652,9
78194,CC1C2C1C(C#N)C2C,4.2351,83.59,-0.2715,0.0307,0.3023,0.170946,33.851,-366.005687,-365.996758,-365.995814,-366.039087,9
78195,CC1C2C1C(C#N)C2O,4.1615,76.66,-0.2671,0.023,0.2901,0.147266,32.628,-401.928916,-401.920233,-401.919289,-401.962115,9
78196,CC1C2C1N(C)C2C#N,3.4115,80.68,-0.2213,0.0152,0.2365,0.158651,33.272,-382.030702,-382.021753,-382.020809,-382.064236,9
78197,CN1C2C(O)C2C1C#C,1.5961,77.81,-0.2032,0.0344,0.2375,0.145775,33.817,-401.847767,-401.838899,-401.837954,-401.880817,9
78198,CN1C2C(O)C2C1C#N,4.6879,72.52,-0.2224,0.0143,0.2366,0.135492,31.74,-417.955757,-417.947253,-417.946309,-417.988615,9
78199,CN1C2C1C(C#C)C2O,1.1688,78.86,-0.2316,0.0317,0.2633,0.145766,33.774,-401.854725,-401.845864,-401.844919,-401.8879,9
78200,CN1C2C1C(C#N)C2N,3.0528,77.23,-0.2418,0.0222,0.2641,0.148126,32.589,-398.083483,-398.074797,-398.073853,-398.116679,9
78201,CN1C2C1C(C#N)C2O,3.8266,73.66,-0.2545,0.018,0.2725,0.135207,31.828,-417.960551,-417.95195,-417.951006,-417.993725,9
78202,OC1C2C1C(C#C)C2O,1.5592,74.3,-0.2478,0.0355,0.2833,0.134227,33.223,-421.747732,-421.739118,-421.738173,-421.780688,9
78203,OC1C2C1C(C#N)C2O,4.6063,69.13,-0.2676,0.0214,0.289,0.123855,31.191,-437.854279,-437.845968,-437.845024,-437.887144,9
78204,CC1(C)C2C(O)C2C1=O,2.7819,75.92,-0.2339,-0.0102,0.2237,0.157181,34.753,-423.01737,-423.008242,-423.007298,-423.050607,9
78205,CC1(O)C2C(O)C2C1=O,2.2895,69.0,-0.2327,-0.0158,0.2169,0.133474,33.6,-458.94273,-458.933865,-458.932921,-458.975757,9
78206,CC1C2C1C(C)(C)C2=O,3.0565,83.07,-0.2317,-0.0096,0.2222,0.180788,36.042,-387.090156,-387.080707,-387.079762,-387.123729,9
78207,CC1C2C1C(C)(O)C2=O,2.4844,76.12,-0.2321,-0.0161,0.216,0.157059,34.898,-423.015712,-423.006523,-423.005578,-423.049074,9
78208,CC1C2N1C(=N)C2(C)O,4.2397,76.91,-0.2401,0.0058,0.2459,0.157592,34.892,-419.166469,-419.157273,-419.156329,-419.19972,9
78209,CC1C2N1C(=O)C2(C)C,3.7517,78.84,-0.2368,-0.0074,0.2294,0.169191,35.191,-403.139032,-403.129684,-403.12874,-403.172509,9
78210,CC1C2N1C(=O)C2(C)O,2.8852,72.02,-0.2354,-0.0136,0.2218,0.145376,34.064,-439.067357,-439.058261,-439.057317,-439.100583,9
78211,CC1C2N1C(C)(C)C2=O,2.0241,79.72,-0.2338,-0.0221,0.2117,0.16885,35.32,-403.127288,-403.117963,-403.117019,-403.160778,9
78212,CN1C2C1C(C)(C)C2=O,2.2621,79.61,-0.2226,-0.0208,0.2018,0.168761,35.22,-403.118128,-403.108773,-403.107829,-403.151656,9
78213,CN1C2C1C(C)(O)C2=O,1.8208,72.79,-0.2256,-0.0267,0.1988,0.145009,34.086,-439.043147,-439.034064,-439.03312,-439.076408,9
78214,CC1(C)C2C(O)C2C1O,2.6251,77.58,-0.2357,0.0575,0.2932,0.181501,36.389,-424.196349,-424.187261,-424.186317,-424.229049,9
78215,CC1(O)C2C(O)C2C1O,1.766,70.51,-0.2396,0.0582,0.2978,0.157713,35.329,-460.124513,-460.115635,-460.114691,-460.157073,9
78216,CC1C2C(N2C)C1(C)C,1.0771,89.4,-0.222,0.0777,0.2997,0.215577,38.95,-368.369473,-368.359474,-368.35853,-368.403216,9
78217,CC1C2C(N2C)C1(C)O,2.3394,82.38,-0.2215,0.0674,0.2889,0.191851,37.838,-404.301388,-404.291601,-404.290657,-404.335013,9
78218,CC1C2C(O)C(C)(C)N12,1.7299,82.11,-0.2235,0.0606,0.2841,0.192728,37.597,-404.303918,-404.294275,-404.293331,-404.337286,9
78219,CC1C2C(O)C2C1(C)C,1.367,85.25,-0.2433,0.0719,0.3152,0.204482,38.238,-388.264787,-388.25515,-388.254206,-388.298003,9
78220,CC1C2C(O)C2C1(C)O,1.6768,78.12,-0.2382,0.068,0.3062,0.180498,37.307,-424.193175,-424.183672,-424.182728,-424.226344,9
78221,CC1C2C1C(C)(C)C2C,0.1665,92.77,-0.243,0.0829,0.3259,0.227537,39.785,-352.336819,-352.326693,-352.325749,-352.370696,9
78222,CC1C2C1C(C)(C)C2O,1.068,85.56,-0.2374,0.066,0.3034,0.203906,38.62,-388.262229,-388.252326,-388.251382,-388.295923,9
78223,CC1C2C1C(C)(O)C2C,1.138,85.77,-0.2389,0.0702,0.3091,0.203923,38.592,-388.266966,-388.25715,-388.256206,-388.300519,9
78224,CC1C2C1C(C)(O)C2O,1.554,78.34,-0.2412,0.0657,0.3069,0.181104,36.689,-424.195318,-424.186022,-424.185078,-424.228432,9
78225,CC1C2N1C(C)C2(C)C,1.5067,89.26,-0.2207,0.0769,0.2975,0.215879,39.015,-368.377996,-368.367973,-368.367029,-368.41183,9
78226,CC1C2N1C(C)C2(C)O,1.7469,82.28,-0.226,0.0654,0.2914,0.192379,37.739,-404.310076,-404.300404,-404.29946,-404.343497,9
78227,CN1C2C1C(C)(C)C2O,1.1596,82.25,-0.2229,0.0716,0.2945,0.191869,37.879,-404.293599,-404.283741,-404.282797,-404.327294,9
78228,CN1C2C1C(C)(O)C2O,2.0484,75.03,-0.2224,0.0595,0.282,0.169016,35.924,-440.226248,-440.217009,-440.216065,-440.259357,9
78229,CC1=CC(O)C2C(O)C12,2.8189,76.02,-0.2322,0.0027,0.2349,0.159449,33.166,-423.018651,-423.010251,-423.009307,-423.051139,9
78230,CC1C2C1C(C)=CC2C,0.2821,92.57,-0.2138,0.0297,0.2435,0.20554,36.593,-351.171429,-351.161996,-351.161051,-351.204994,9
78231,CC1C2C1C(C)=CC2O,2.1021,84.9,-0.223,0.0151,0.238,0.182196,35.317,-387.095731,-387.086573,-387.085629,-387.129106,9
78232,CC1C=C(C)C2C(O)C12,1.6887,84.08,-0.2172,0.0152,0.2324,0.182599,34.831,-387.092235,-387.083405,-387.082461,-387.125069,9
78233,CN1C2C1C(C)=CC2O,2.598,81.7,-0.2259,0.0094,0.2353,0.170704,34.012,-403.128945,-403.120154,-403.11921,-403.161965,9
78234,CC1C2C(O)CC(C)N12,1.9922,81.36,-0.217,0.0659,0.283,0.19477,35.63,-404.328071,-404.318922,-404.317978,-404.361326,9
78235,CC1C2C1C(C)CC2C,0.0628,91.91,-0.2565,0.0815,0.338,0.229847,37.623,-352.367678,-352.357987,-352.357043,-352.401908,9
78236,CC1C2C1C(C)OC2C,1.3927,85.3,-0.2379,0.0844,0.3223,0.205705,36.243,-388.29959,-388.290264,-388.289319,-388.333082,9
78237,CC1C2C1C(O)CC2C,1.2947,85.03,-0.2568,0.0782,0.335,0.206341,36.374,-388.293184,-388.283795,-388.282851,-388.327049,9
78238,CC1C2C1C(O)CC2O,2.6014,78.01,-0.2465,0.0775,0.3241,0.182435,35.361,-424.215324,-424.206065,-424.205121,-424.249231,9
78239,CC1CC(C)C2C(O)C12,1.7901,84.41,-0.2312,0.0623,0.2935,0.205983,36.611,-388.291376,-388.281774,-388.28083,-388.326409,9
78240,CC1CC(O)C2C(O)C12,2.2709,77.11,-0.2425,0.0627,0.3051,0.183863,34.317,-424.222246,-424.2137,-424.212756,-424.254817,9
78241,CC1CC(O)C2C1N2C,2.2505,81.77,-0.2182,0.0721,0.2903,0.194195,35.595,-404.325803,-404.316458,-404.315514,-404.359746,9
78242,CC1OC(C)C2C(O)C12,2.0622,77.79,-0.2349,0.0745,0.3095,0.183227,34.044,-424.225435,-424.216917,-424.215972,-424.257907,9
78243,CC1OC(C)C2C1N2C,0.7069,81.95,-0.2209,0.0864,0.3072,0.193758,35.384,-404.331883,-404.322652,-404.321708,-404.365315,9
78244,CN1C2C1C(O)CC2O,3.4966,74.78,-0.2227,0.0712,0.2939,0.170406,34.535,-440.247207,-440.238044,-440.237099,-440.281052,9
78245,OC1C2C1C(O)CC2O,2.3514,70.69,-0.2455,0.0673,0.3129,0.159157,33.876,-460.141627,-460.132846,-460.131902,-460.174767,9
78246,CC1C2C(C)C(C=O)N12,3.2752,78.95,-0.2311,-0.0268,0.2044,0.16948,34.01,-403.103972,-403.094836,-403.093891,-403.137627,9
78247,CC1C2C(C1C=O)N2C,2.4033,80.56,-0.2421,-0.0263,0.2157,0.169414,33.893,-403.105074,-403.095919,-403.094975,-403.139202,9
78248,CC1C2C(C=O)C(C)N12,1.6069,79.17,-0.2279,-0.0293,0.1987,0.169675,33.949,-403.106126,-403.097,-403.096056,-403.13989,9
78249,CC1C2C(O)C(C=O)N12,2.1941,71.67,-0.2431,-0.0303,0.2128,0.146192,32.616,-439.031696,-439.022902,-439.021958,-439.065047,9
78250,CC1C2C(O)C2C1C=O,3.3189,75.19,-0.2451,-0.0409,0.2042,0.158606,32.646,-423.002983,-422.994465,-422.993521,-423.035889,9
78251,CC1C2C(O)C2N1C=O,3.1682,73.95,-0.238,0.0186,0.2566,0.146838,32.356,-439.064201,-439.055544,-439.0546,-439.097653,9
78252,CC1C2C1C(C=O)C2C,3.0681,83.53,-0.242,-0.0218,0.2203,0.181299,34.764,-387.072685,-387.063398,-387.062454,-387.106906,9
78253,CC1C2C1C(C=O)C2O,2.8956,76.09,-0.2472,-0.0401,0.2071,0.158161,32.937,-423.000836,-422.992046,-422.991102,-423.034538,9
78254,CC1C2C1N(C)C2C=O,1.5751,80.18,-0.207,-0.0319,0.175,0.169054,33.967,-403.098695,-403.089531,-403.088587,-403.132798,9
78255,CC1C2C1N(C=O)C2C,3.9482,81.04,-0.2319,0.025,0.2569,0.170058,33.805,-403.144116,-403.134989,-403.134045,-403.178152,9
78256,CN1C2C(O)C2C1C=O,4.1994,73.08,-0.2109,-0.0246,0.1863,0.145923,32.706,-439.025703,-439.016852,-439.015908,-439.059466,9
78257,CN1C2C1C(C=O)C2O,2.783,73.66,-0.2374,-0.0446,0.1929,0.146344,31.976,-439.03327,-439.024695,-439.02375,-439.066531,9
78258,OC1C2C1C(C=O)C2O,2.5026,68.61,-0.2451,-0.041,0.2041,0.134751,31.486,-458.92597,-458.917537,-458.916593,-458.959468,9
78259,CC12C(O)C1C1C(O)C21,3.0062,75.56,-0.2092,0.0609,0.2701,0.158528,33.212,-422.940954,-422.932665,-422.931721,-422.973253,9
78260,CC1C2C1C1(C)C(C)C21,0.1757,90.27,-0.1977,0.0815,0.2792,0.204479,37.041,-351.087471,-351.077974,-351.07703,-351.121037,9
78261,CC1C2C1C1(C)C(C)N21,1.5944,86.65,-0.2072,0.0696,0.2767,0.192822,36.238,-367.127829,-367.118503,-367.117559,-367.161187,9
78262,CC1C2C1C1(C)C(O)C21,1.3128,83.4,-0.1984,0.0745,0.273,0.180891,35.802,-387.017405,-387.00828,-387.007335,-387.050391,9
78263,CC1C2C1C1(C)C2N1C,1.2824,87.8,-0.1911,0.0815,0.2726,0.192367,36.219,-367.130182,-367.120968,-367.120024,-367.163242,9
78264,CC1C2C1C1(O)C(C)C21,1.263,82.64,-0.203,0.0787,0.2817,0.180756,35.97,-387.009959,-387.000733,-386.999789,-387.04325,9
78265,CC1C2C1C1(O)C(O)C21,0.8825,75.75,-0.2045,0.0717,0.2762,0.157019,34.776,-422.939836,-422.930932,-422.929988,-422.972643,9
78266,CC1C2C3C(C)C3(C)N12,1.5546,86.74,-0.2184,0.0895,0.3079,0.193506,35.598,-367.159712,-367.150628,-367.149684,-367.192705,9
78267,CC1C2C3C(N3C)C12C,1.3892,88.03,-0.194,0.0751,0.269,0.192277,36.267,-367.12239,-367.113064,-367.11212,-367.155694,9
78268,CC1C2C3C(N3C)C12O,0.9446,79.71,-0.2001,0.0695,0.2696,0.168428,35.158,-403.043949,-403.034777,-403.033833,-403.077562,9
78269,CC1C2C3C(O)C3(C)N12,2.2272,79.35,-0.2228,0.0748,0.2976,0.169894,34.391,-403.082234,-403.073453,-403.072509,-403.114905,9
78270,CC1C2C3C(O)C3C12C,1.5115,83.54,-0.2008,0.0676,0.2684,0.180844,35.783,-387.003453,-386.994151,-386.993207,-387.037133,9
78271,CC1C2C3C(O)C3C12O,0.9059,76.01,-0.2052,0.067,0.2722,0.157141,34.691,-422.926291,-422.91729,-422.916346,-422.95961,9
78272,CC1C2N1C1C(C)C21C,1.582,87.08,-0.2122,0.0698,0.282,0.192944,36.091,-367.129663,-367.120357,-367.119413,-367.162972,9
78273,CC1C2N1C1C(C)C21O,2.7092,79.54,-0.2161,0.0657,0.2818,0.169196,35.017,-403.051243,-403.042207,-403.041263,-403.084307,9
78274,CC1C2N1C1C(O)C21C,1.2914,80.12,-0.216,0.0613,0.2773,0.16918,34.911,-403.058524,-403.04952,-403.048576,-403.091466,9
78275,CC1C2N1C1C(O)C21O,2.0297,72.56,-0.2205,0.0574,0.278,0.145354,33.844,-438.980142,-438.971388,-438.970444,-439.012863,9
78276,CC1N2C3C(O)C3C12C,1.0753,80.37,-0.2144,0.059,0.2734,0.169161,34.916,-403.042937,-403.033897,-403.032953,-403.076201,9
78277,CN1C2C1C1(C)C2N1C,2.1548,85.25,-0.1843,0.0718,0.2561,0.179931,35.531,-383.151944,-383.142859,-383.141915,-383.184872,9
78278,CN1C2C3C(O)C3(C)C12,1.4271,79.21,-0.2343,0.0729,0.3072,0.169799,34.264,-403.077093,-403.068276,-403.067332,-403.109883,9
78279,CN1C2C3C(O)C3(O)C12,2.7748,71.88,-0.2316,0.0573,0.2888,0.14636,32.763,-439.002524,-438.994141,-438.993197,-439.034913,9
78280,CN1C2C3C(O)C3C12C,1.6086,80.42,-0.2114,0.0615,0.2728,0.168297,35.299,-403.03868,-403.029264,-403.02832,-403.073057,9
78281,OC1C2C1C1(O)C(O)C21,2.2084,68.24,-0.2063,0.0658,0.2722,0.133318,33.607,-458.860218,-458.8516,-458.850656,-458.892756,9
78282,CC12CC1(C)C1C(O)C21,1.6165,82.04,-0.2344,0.0717,0.3061,0.18146,35.471,-387.049675,-387.040624,-387.03968,-387.082623,9
78283,CC12CC1(O)C1C(O)C21,2.5767,74.68,-0.2362,0.0632,0.2994,0.158274,33.93,-422.975621,-422.96703,-422.966086,-423.008084,9
78284,CC12NC1(C)C1C(O)C21,0.8382,78.17,-0.2474,0.0685,0.3159,0.17,34.711,-403.094029,-403.085091,-403.084147,-403.126942,9
78285,CC12OC1(C)C1C(O)C21,0.6495,74.4,-0.2432,0.0635,0.3068,0.156878,34.273,-422.975509,-422.966591,-422.965647,-423.008468,9
78286,CC1C2C1C1(C)CC21C,0.2654,90.6,-0.1968,0.0923,0.2891,0.204066,37.366,-351.100923,-351.091414,-351.09047,-351.13428,9
78287,CC1C2C1C1(C)NC21C,1.7338,87.37,-0.1943,0.0802,0.2746,0.192699,36.524,-367.145556,-367.136275,-367.135331,-367.17866,9
78288,CC1C2C1C1(C)OC21C,1.7816,83.31,-0.2173,0.0742,0.2915,0.179685,36.068,-387.03563,-387.026325,-387.02538,-387.068865,9
78289,CC1C2C1C1(O)CC21C,1.0651,83.23,-0.2021,0.0804,0.2824,0.180498,36.178,-387.022814,-387.013627,-387.012683,-387.055847,9
78290,CC1C2C1C1(O)CC21O,1.5803,75.69,-0.2021,0.0678,0.27,0.156882,34.937,-422.943049,-422.934196,-422.933252,-422.975781,9
78291,CC1C2N1C1(C)CC21C,1.3201,87.41,-0.2097,0.0795,0.2892,0.192358,36.565,-367.145028,-367.135652,-367.134708,-367.178283,9
78292,CC1C2N1C1(C)CC21O,2.2962,80.14,-0.2141,0.0724,0.2865,0.168687,35.4,-403.066213,-403.057126,-403.056182,-403.09922,9
78293,CN1C2C1C1(C)CC21C,1.289,87.9,-0.1937,0.0837,0.2774,0.192012,36.541,-367.133566,-367.124222,-367.123278,-367.166764,9
78294,CN1C2C1C1(C)NC21C,2.6565,84.82,-0.1877,0.0758,0.2635,0.180258,35.842,-383.167248,-383.158074,-383.15713,-383.200255,9
78295,CN1C2C1C1(C)OC21C,2.8714,80.71,-0.2053,0.0651,0.2704,0.167325,35.356,-403.057042,-403.047855,-403.046911,-403.090169,9
78296,CN1C2C1C1(O)CC21C,0.7379,80.47,-0.199,0.0743,0.2733,0.16853,35.297,-403.05498,-403.046001,-403.045057,-403.087794,9
78297,CN1C2C1C1(O)CC21O,1.9234,72.87,-0.203,0.0621,0.2651,0.144902,34.085,-438.974389,-438.965728,-438.964784,-439.006919,9
78298,OC1C2C1C1(O)CC21O,1.6684,68.28,-0.203,0.0646,0.2675,0.132502,34.247,-458.859331,-458.850352,-458.849407,-458.8927,9
78299,CC12CC(C1)C1C(O)C21,1.4187,82.05,-0.2382,0.0723,0.3105,0.184076,32.608,-387.046241,-387.038404,-387.03746,-387.077934,9
78300,CC12CC(O1)C1C(O)C21,2.9986,74.02,-0.2326,0.0733,0.306,0.160198,30.656,-422.981615,-422.974283,-422.973338,-423.012865,9
78301,CC1C2C1C1(C)CC2C1,0.095,89.65,-0.2437,0.0973,0.3409,0.207345,34.076,-351.129119,-351.120938,-351.119994,-351.161086,9
78302,CC1C2C1C1(C)CC2O1,1.543,82.21,-0.2457,0.0947,0.3404,0.182871,32.845,-387.058198,-387.050155,-387.049211,-387.090136,9
78303,CC1C2C1C1(O)CC2C1,1.2398,82.17,-0.242,0.0771,0.3191,0.183923,32.804,-387.055266,-387.047446,-387.046502,-387.086886,9
78304,CC1C2C3CC(C)(C3)N12,1.3002,85.75,-0.2167,0.084,0.3007,0.195743,33.21,-367.157277,-367.149172,-367.148228,-367.1894,9
78305,CC1C2N1C1CC2(C)C1,1.4479,86.35,-0.2232,0.0926,0.3158,0.195474,33.356,-367.17007,-367.161974,-367.16103,-367.202005,9
78306,CC1C2N1C1CC2(O)C1,1.8579,78.91,-0.2253,0.0711,0.2964,0.171981,32.126,-403.095171,-403.087411,-403.086467,-403.126787,9
78307,CN1C2C1C1(C)CC2C1,1.0798,86.88,-0.2119,0.0951,0.307,0.195312,33.249,-367.163578,-367.15556,-367.154616,-367.195382,9
78308,CN1C2C1C1(C)CC2O1,2.6111,79.51,-0.2147,0.0867,0.3014,0.170623,32.08,-403.08232,-403.074418,-403.073474,-403.114112,9
78309,CN1C2C1C1(O)CC2C1,1.3528,79.4,-0.2153,0.0765,0.2918,0.171842,31.994,-403.089455,-403.081789,-403.080845,-403.120921,9
78310,OC1C2C1C1(O)CC2C1,2.5805,74.53,-0.2413,0.0747,0.316,0.160256,31.642,-422.975168,-422.967634,-422.96669,-423.006519,9
78311,OC1C2C1C1(O)CN2C1,1.3743,70.79,-0.2233,0.0622,0.2856,0.148598,30.765,-438.997683,-438.990296,-438.989352,-439.028936,9
78312,CC12CCC1C1C(O)C21,1.3805,81.66,-0.2266,0.0704,0.297,0.182818,33.606,-387.031837,-387.023643,-387.022699,-387.063765,9
78313,CC12COC1C1C(O)C21,2.7686,73.78,-0.2385,0.0493,0.2878,0.15979,31.082,-422.960018,-422.952417,-422.951472,-422.991527,9
78314,CC12OCC1C1C(O)C21,2.9536,74.69,-0.2342,0.0662,0.3004,0.158769,31.994,-422.955652,-422.947678,-422.946734,-422.987515,9
78315,CC1C2C1C1(C)CCC21,0.1611,89.33,-0.2275,0.0912,0.3187,0.205854,35.113,-351.11368,-351.105044,-351.1041,-351.146122,9
78316,CC1C2C1C1(C)COC21,1.8519,82.0,-0.2407,0.066,0.3068,0.182131,33.348,-387.03705,-387.02867,-387.027726,-387.069385,9
78317,CC1C2C1C1(C)OCC21,1.6767,82.09,-0.2401,0.0743,0.3144,0.182112,33.44,-387.041046,-387.032666,-387.031722,-387.073355,9
78318,CC1C2C1C1(O)CCC21,1.1604,81.91,-0.22,0.0761,0.2962,0.182197,33.982,-387.039086,-387.03074,-387.029796,-387.071269,9
78319,CC1C2C1C1(O)COC21,0.6591,74.78,-0.2342,0.0578,0.292,0.158444,32.169,-422.961227,-422.953175,-422.952231,-422.993253,9
78320,CC1C2C3OCC3(C)N12,2.0532,78.19,-0.2294,0.0704,0.2998,0.170837,32.388,-403.082731,-403.074505,-403.073561,-403.114965,9
78321,CC1C2N1C1CCC21C,1.5389,85.84,-0.2159,0.0764,0.2923,0.194076,34.4,-367.154334,-367.145783,-367.144839,-367.186725,9
78322,CC1C2N1C1CCC21O,2.2256,78.54,-0.2135,0.0667,0.2803,0.170345,33.289,-403.078839,-403.070571,-403.069627,-403.110982,9
78323,CC1C2N1C1COC21C,0.4898,78.71,-0.2271,0.058,0.2852,0.170257,32.725,-403.080021,-403.071732,-403.070788,-403.112283,9
78324,CN1C2C1C1(C)CCC21,1.218,86.76,-0.2107,0.0856,0.2964,0.193925,34.279,-367.146773,-367.13828,-367.137336,-367.179096,9
78325,CN1C2C1C1(C)COC21,2.7411,79.45,-0.2177,0.0634,0.2811,0.170103,32.518,-403.065052,-403.056834,-403.05589,-403.09723,9
78326,CN1C2C1C1(C)OCC21,2.5974,79.55,-0.2167,0.0702,0.2869,0.170002,32.631,-403.069348,-403.061134,-403.06019,-403.101491,9
78327,CN1C2C1C1(O)CCC21,0.7901,79.25,-0.213,0.074,0.287,0.170256,33.159,-403.071849,-403.063642,-403.062697,-403.103918,9
78328,CN1C2C1C1(O)COC21,1.5371,72.08,-0.2213,0.0564,0.2778,0.14648,31.319,-438.988691,-438.980816,-438.979872,-439.020529,9
78329,OC1C2C1C1(O)CCC21,1.8056,74.31,-0.2265,0.0644,0.2908,0.158301,33.044,-422.957089,-422.948863,-422.947919,-422.989249,9
78330,OC1C2C1C1(O)COC21,1.13,67.28,-0.2356,0.054,0.2897,0.134786,30.989,-458.880407,-458.872655,-458.871711,-458.912148,9
78331,CC1C2C1C1(CC1)C2=O,3.3918,82.17,-0.2351,-0.0062,0.2289,0.158604,32.305,-385.872607,-385.86422,-385.863275,-385.905405,9
78332,CC1C2C1C1(CN1)C2=O,4.5815,78.64,-0.2312,-0.0144,0.2167,0.147349,31.403,-401.910151,-401.90193,-401.900985,-401.942832,9
78333,CC1C2C1C1(CO1)C2=O,3.6793,74.88,-0.2401,-0.0248,0.2153,0.13465,30.611,-421.792494,-421.78438,-421.783436,-421.825144,9
78334,CC1C2N1C(=N)C21CO1,3.6379,75.89,-0.2508,-0.0099,0.2408,0.135044,30.725,-417.940071,-417.931964,-417.93102,-417.972626,9
78335,CC1C2N1C(=O)C21CC1,4.067,78.18,-0.2404,-0.0076,0.2328,0.146974,31.467,-401.92193,-401.913652,-401.912707,-401.954674,9
78336,CC1C2N1C(=O)C21CN1,5.1825,74.57,-0.2381,-0.0184,0.2198,0.135482,30.655,-417.956242,-417.9481,-417.947156,-417.988896,9
78337,CC1C2N1C(=O)C21CO1,4.5288,70.81,-0.2492,-0.0303,0.2189,0.122739,29.905,-437.837017,-437.828985,-437.828041,-437.869605,9
78338,CC1C2N1C1(CC1)C2=O,2.4665,78.82,-0.2411,-0.0203,0.2209,0.146648,31.546,-401.912717,-401.904461,-401.903517,-401.945365,9
78339,CN1C2C1C1(CC1)C2=O,3.5619,79.26,-0.228,-0.0162,0.2117,0.14637,31.62,-401.895596,-401.887337,-401.886393,-401.928274,9
78340,CN1C2C1C1(CN1)C2=O,4.9566,75.77,-0.226,-0.0239,0.202,0.135033,30.742,-417.932223,-417.924127,-417.923183,-417.96478,9
78341,CN1C2C1C1(CO1)C2=O,4.3298,71.9,-0.2325,-0.034,0.1985,0.122321,29.954,-437.813124,-437.805142,-437.804198,-437.845617,9
78342,OC1C2C1C1(CC1)C2=O,2.2733,74.76,-0.2372,-0.0112,0.2261,0.134947,31.092,-421.792702,-421.784637,-421.783693,-421.825194,9
78343,OC1C2C1C1(CN1)C2=O,3.3844,71.22,-0.2344,-0.0198,0.2146,0.123666,30.201,-437.829979,-437.822076,-437.821132,-437.862356,9
78344,OC1C2C1C1(CO1)C2=O,2.5865,67.56,-0.2433,-0.0303,0.213,0.110929,29.434,-457.711906,-457.704104,-457.70316,-457.744249,9
78345,CC1C2C(N2C)C11CC1,1.2141,87.94,-0.2117,0.0949,0.3066,0.193244,35.316,-367.149461,-367.140482,-367.139538,-367.182543,9
78346,CC1C2C(N2C)C11CN1,1.2857,84.09,-0.2153,0.0808,0.2961,0.182108,34.364,-383.191008,-383.182201,-383.181256,-383.223978,9
78347,CC1C2C(N2C)C11CO1,1.5716,80.22,-0.2222,0.0817,0.3039,0.169279,33.681,-403.073925,-403.065191,-403.064246,-403.106903,9
78348,CC1C2C(O)C2C11CC1,1.7075,81.96,-0.2373,0.0803,0.3176,0.182038,34.731,-387.041332,-387.032547,-387.031603,-387.074134,9
78349,CC1C2C(O)C2C11CN1,0.2936,78.61,-0.2389,0.0735,0.3124,0.170732,33.801,-403.083756,-403.075119,-403.074175,-403.116509,9
78350,CC1C2C(O)C2C11CO1,1.7234,74.97,-0.2443,0.0683,0.3127,0.157976,33.065,-422.96702,-422.958487,-422.957543,-422.999743,9
78351,CC1C2C(O)C3(CC3)N12,1.5131,78.71,-0.2328,0.0612,0.294,0.170458,33.902,-403.082155,-403.073513,-403.072569,-403.114852,9
78352,CC1C2C1C1(CC1)C2C,0.2563,90.58,-0.2374,0.0964,0.3338,0.205168,36.152,-351.119502,-351.110339,-351.109394,-351.15278,9
78353,CC1C2C1C1(CC1)C2O,1.6849,83.31,-0.2448,0.0736,0.3185,0.181897,34.794,-387.047575,-387.038695,-387.037751,-387.080659,9
78354,CC1C2C1C1(CN1)C2O,2.8877,79.56,-0.2441,0.0759,0.32,0.17111,33.418,-403.091858,-403.083322,-403.082378,-403.1247,9
78355,CC1C2C1C1(CO1)C2C,1.8578,83.27,-0.2545,0.0853,0.3398,0.181372,34.414,-387.046748,-387.037811,-387.036866,-387.079999,9
78356,CC1C2C1C1(CO1)C2O,2.2646,75.84,-0.2539,0.075,0.3289,0.158176,32.861,-422.973464,-422.964926,-422.963982,-423.006409,9
78357,CC1C2N1C(C)C21CC1,1.4172,87.07,-0.2202,0.0877,0.3078,0.1935,35.386,-367.160676,-367.151615,-367.15067,-367.193879,9
78358,CC1C2N1C(C)C21CN1,2.0744,83.5,-0.2189,0.0747,0.2936,0.182306,34.462,-383.201923,-383.193025,-383.192081,-383.235015,9
78359,CC1C2N1C(C)C21CO1,2.361,79.68,-0.2306,0.0805,0.3111,0.169533,33.72,-403.084839,-403.076047,-403.075103,-403.117885,9
78360,CN1C2C1C1(CC1)C2O,2.3566,80.56,-0.2243,0.0883,0.3126,0.170438,33.473,-403.078844,-403.070359,-403.069415,-403.11155,9
78361,CN1C2C1C1(CN1)C2O,3.6748,76.99,-0.2233,0.0795,0.3028,0.15898,32.784,-419.118718,-419.110256,-419.109312,-419.15159,9
78362,CN1C2C1C1(CO1)C2O,3.4661,73.22,-0.2306,0.0734,0.3039,0.146333,31.882,-439.00076,-438.992473,-438.991529,-439.033452,9
78363,OC1C2C1C1(CC1)C2O,2.0799,76.08,-0.2406,0.072,0.3125,0.158056,33.683,-422.965609,-422.956964,-422.95602,-422.998529,9
78364,OC1C2C1C1(CN1)C2O,2.4233,72.64,-0.2358,0.0691,0.3049,0.146868,32.716,-439.005203,-438.996725,-438.99578,-439.038035,9
78365,OC1C2C1C1(CO1)C2O,3.3869,68.9,-0.2528,0.0618,0.3146,0.134117,31.951,-458.888211,-458.879819,-458.878875,-458.921045,9
78366,CC1C2C1C1=CCCC21,0.579,90.18,-0.2168,0.0227,0.2395,0.184161,31.721,-349.917733,-349.909941,-349.908997,-349.949645,9
78367,CC1C2C1C1=CCOC21,1.5559,82.69,-0.2248,0.0059,0.2307,0.160021,30.146,-385.833646,-385.826029,-385.825085,-385.86555,9
78368,CC1C2C3CCN=C3N12,3.2716,79.35,-0.2293,0.0037,0.233,0.161189,29.972,-382.011231,-382.003683,-382.002739,-382.042982,9
78369,CC1C2N1C1CCC=C21,1.4674,86.31,-0.2245,0.0092,0.2337,0.172097,31.149,-365.954073,-365.9463,-365.945356,-365.986027,9
78370,CN1C2C1C1=CCOC21,1.9952,79.93,-0.2209,-0.0008,0.2201,0.147777,29.415,-401.857056,-401.849578,-401.848634,-401.88883,9
78371,OC1C2C1C1=CCCC21,1.0959,82.53,-0.2175,0.0182,0.2358,0.160549,30.489,-385.838553,-385.831087,-385.830143,-385.870167,9
78372,OC1C2C1C1=CCOC21,2.4107,75.17,-0.2254,0.0018,0.2272,0.136452,28.881,-421.754085,-421.746821,-421.745877,-421.785641,9
78373,CC1C2C1C1C(C)CC21,0.1502,88.91,-0.2274,0.0824,0.3098,0.206581,34.54,-351.106532,-351.09799,-351.097046,-351.139081,9
78374,CC1C2C1C1C(C)OC21,1.6388,81.86,-0.2392,0.0716,0.3108,0.182592,32.946,-387.034903,-387.026619,-387.025674,-387.067296,9
78375,CC1C2C1C1C(O)CC21,1.2659,81.88,-0.2272,0.0682,0.2955,0.182993,33.281,-387.032746,-387.024498,-387.023554,-387.065016,9
78376,CC1C2C1N1CC(O)C21,1.4889,78.57,-0.2114,0.0563,0.2677,0.171401,32.289,-403.068741,-403.060631,-403.059686,-403.100932,9
78377,CC1C2C3C(CN3C)N12,1.6647,82.88,-0.2057,0.0622,0.268,0.183016,32.843,-383.171024,-383.162707,-383.161763,-383.203446,9
78378,CC1C2C3C(O)CC3N12,2.4299,78.08,-0.2114,0.0576,0.269,0.171746,32.387,-403.057674,-403.049644,-403.0487,-403.089657,9
78379,CC1C2C3CC(O)C3N12,2.8172,78.44,-0.2117,0.0545,0.2662,0.171371,32.599,-403.05537,-403.047141,-403.046197,-403.087772,9
78380,CC1C2C3OC(C)C3N12,0.3747,78.41,-0.2226,0.0514,0.2741,0.171171,32.07,-403.057109,-403.0491,-403.048156,-403.089099,9
78381,CC1CC2C3C(O)C3C12,1.5585,81.64,-0.2275,0.0708,0.2983,0.183343,33.155,-387.025103,-387.016947,-387.016003,-387.057153,9
78382,CC1OC2C3C(C12)N3C,1.5901,78.5,-0.2303,0.0846,0.3149,0.171027,31.795,-403.078799,-403.07065,-403.069705,-403.111217,9
78383,CC1OC2C3C(O)C3C12,2.6562,73.86,-0.2391,0.0537,0.2928,0.160305,30.554,-422.959089,-422.95165,-422.950706,-422.990515,9
78384,CN1C2C1C1C(O)CC21,2.9621,78.57,-0.2212,0.0728,0.2939,0.171928,31.532,-403.072849,-403.065181,-403.064237,-403.10451,9
78385,OC1C2C1C1C(O)CC21,2.5485,74.34,-0.2262,0.0658,0.292,0.159307,32.134,-422.952551,-422.944581,-422.943637,-422.984566,9
78386,OC1C2C1N1CC(O)C21,2.2644,70.96,-0.213,0.054,0.2671,0.147729,31.123,-438.987952,-438.980136,-438.979192,-439.019857,9
78387,CC1(C)C2C3C(O)C3C12,1.5997,83.31,-0.2037,0.0631,0.2668,0.181144,35.516,-386.998088,-386.989166,-386.988222,-387.031037,9
78388,CC1(C)C2C3C(O)C3N12,1.2465,79.48,-0.2161,0.0531,0.2692,0.169315,34.544,-403.037537,-403.028765,-403.027821,-403.070493,9
78389,CC1(O)C2C3C(O)C3C12,1.1446,75.92,-0.2062,0.0611,0.2673,0.157323,34.414,-422.924169,-422.915541,-422.914596,-422.95682,9
78390,CC1C2C1C1C2C1(C)C,0.0922,89.98,-0.2005,0.0763,0.2768,0.204795,36.726,-351.082362,-351.073183,-351.072238,-351.115444,9
78391,CC1C2C1C1C2C1(C)O,1.3878,83.22,-0.2006,0.0695,0.2702,0.180748,35.754,-387.01648,-387.007518,-387.006574,-387.049194,9
78392,CC1C2C1N1C2C1(C)C,1.4945,86.74,-0.2102,0.0634,0.2736,0.192994,35.905,-367.123331,-367.114293,-367.113348,-367.156255,9
78393,CC1C2C3C(N12)C3(C)C,1.5317,86.87,-0.223,0.0935,0.3165,0.193374,35.498,-367.157431,-367.148426,-367.147482,-367.190326,9
78394,CC1C2C3C(N12)C3(C)O,0.4063,79.48,-0.2231,0.0743,0.2974,0.169604,34.406,-403.081632,-403.0729,-403.071956,-403.11428,9
78395,CN1C2C1C1C2C1(C)C,1.2676,87.15,-0.1959,0.0682,0.264,0.192252,35.992,-367.117234,-367.108037,-367.107093,-367.15089,9
78396,CN1C2C1C1C2C1(C)O,3.1375,79.93,-0.2094,0.0602,0.2696,0.1696,33.731,-403.057798,-403.049493,-403.048548,-403.089874,9
78397,CC1C2C1C1C2CC1=O,2.902,79.03,-0.2278,-0.0209,0.2069,0.158962,31.121,-385.857084,-385.849236,-385.848292,-385.889326,9
78398,CC1C2C1C1C2NC1=O,3.744,75.36,-0.2341,0.0266,0.2607,0.148593,30.154,-401.929119,-401.921514,-401.92057,-401.961017,9
78399,CC1C2C1C1C2OC1=N,2.8112,76.42,-0.2557,0.0236,0.2793,0.148403,29.813,-401.906196,-401.898691,-401.897747,-401.938017,9
78400,CC1C2C1C1C2OC1=O,4.2322,71.18,-0.2555,0.0058,0.2613,0.136425,28.785,-421.810407,-421.803062,-421.802117,-421.842155,9
78401,CC1C2C1N1C2CC1=O,3.6872,75.68,-0.2369,-0.0047,0.2322,0.148085,29.831,-401.912552,-401.90497,-401.904025,-401.944465,9
78402,CC1C2C1N1CC(=O)C21,2.3305,75.67,-0.233,-0.0313,0.2017,0.147372,30.107,-401.890994,-401.883324,-401.88238,-401.923077,9
78403,CC1C2C3C(CC3=O)N12,1.1137,75.11,-0.2281,-0.0307,0.1974,0.147455,30.297,-401.883521,-401.87587,-401.874926,-401.915379,9
78404,CC1C2C3CC(=O)C3N12,3.0196,75.69,-0.2287,-0.0354,0.1933,0.147292,30.412,-401.882347,-401.874567,-401.873623,-401.914488,9
78405,CC1C2C3NC(=O)C3N12,3.8351,71.88,-0.2373,0.0074,0.2447,0.136761,29.498,-417.95357,-417.945941,-417.944997,-417.98565,9
78406,CC1C2C3OC(=N)C3N12,2.4484,72.63,-0.2422,0.0027,0.2449,0.136556,29.124,-417.930876,-417.923355,-417.922411,-417.962941,9
78407,CC1C2C3OC(=O)C3N12,3.1611,67.62,-0.2508,-0.0146,0.2363,0.124528,28.129,-437.834868,-437.827491,-437.826547,-437.866852,9
78408,CN1C2C1C1C2CC1=O,3.7827,76.39,-0.2168,-0.0131,0.2037,0.146975,30.282,-401.889993,-401.882334,-401.88139,-401.922035,9
78409,CN1C2C1C1C2NC1=O,4.5448,72.61,-0.2231,0.0273,0.2505,0.136527,29.316,-417.958522,-417.951113,-417.950169,-417.990182,9
78410,CN1C2C1C1C2OC1=N,3.7407,73.74,-0.2301,0.0279,0.258,0.136225,29.02,-417.933126,-417.925804,-417.92486,-417.964735,9
78411,CN1C2C1C1C2OC1=O,5.2339,68.54,-0.2359,0.0114,0.2473,0.124227,28.008,-437.837827,-437.830657,-437.829713,-437.869379,9
78412,OC1C2C1C1C2CC1=O,1.7893,71.6,-0.2302,-0.0246,0.2056,0.13537,29.862,-421.776856,-421.769349,-421.768404,-421.808756,9
78413,OC1C2C1C1C2NC1=O,4.2412,67.93,-0.237,0.0231,0.2601,0.124773,29.053,-437.847827,-437.840481,-437.839537,-437.879498,9
78414,OC1C2C1C1C2OC1=N,2.9432,69.02,-0.2554,0.0204,0.2757,0.124636,28.668,-437.825128,-437.817912,-437.816968,-437.856683,9
78415,OC1C2C1C1C2OC1=O,3.8962,63.82,-0.2575,0.0022,0.2597,0.112652,27.634,-457.729209,-457.722153,-457.721209,-457.760688,9
78416,OC1C2C1N1C2CC1=O,2.2883,68.28,-0.2382,-0.0077,0.2305,0.12446,28.57,-437.831918,-437.824678,-437.823734,-437.8635,9
78417,OC1C2C1N1CC(=O)C21,2.4862,68.22,-0.2334,-0.0347,0.1987,0.123737,28.879,-437.80958,-437.802231,-437.801286,-437.841346,9
78418,CC1C2C1C1C3CC1C23,0.1893,86.36,-0.2453,0.1065,0.3518,0.185235,29.844,-349.899415,-349.892401,-349.891457,-349.930368,9
78419,CC1C2C1C1C3CN1C23,1.691,82.6,-0.219,0.0922,0.3112,0.173532,29.127,-365.929382,-365.922461,-365.921517,-365.960277,9
78420,CC1C2C1C1C3OC1C23,2.2241,78.18,-0.2279,0.0898,0.3176,0.160646,28.797,-385.809633,-385.80275,-385.801806,-385.840554,9
78421,CC1C2C3C4CC3C4N12,1.409,81.82,-0.2195,0.0836,0.3032,0.173686,28.878,-365.931109,-365.92419,-365.923246,-365.962192,9
78422,CC1C2C3C4OC3C4N12,1.97,73.87,-0.2248,0.0728,0.2977,0.148845,27.883,-401.841536,-401.834645,-401.8337,-401.873098,9
78423,CN1C2C1C1C3CC1C23,1.1381,83.54,-0.2151,0.0932,0.3084,0.173291,28.949,-365.931376,-365.924567,-365.923623,-365.962116,9
78424,CN1C2C1C1C3CN1C23,1.1261,79.7,-0.2187,0.079,0.2977,0.161581,28.249,-381.95961,-381.952888,-381.951944,-381.990297,9
78425,CN1C2C1C1C3OC1C23,2.7793,75.32,-0.2275,0.0799,0.3075,0.148723,27.891,-401.84142,-401.83475,-401.833805,-401.87212,9
78426,OC1C2C1C1C3CC1C23,1.3091,78.57,-0.2386,0.0826,0.3212,0.161603,28.659,-385.820128,-385.813413,-385.812469,-385.850795,9
78427,OC1C2C1C1C3CN1C23,0.2411,74.87,-0.2241,0.0726,0.2968,0.149564,28.217,-401.8479,-401.841103,-401.840159,-401.878759,9
78428,OC1C2C1C1C3OC1C23,1.9639,70.57,-0.231,0.0743,0.3053,0.137007,27.589,-421.730101,-421.723529,-421.722585,-421.760723,9
78429,OC1C2C1N1C3CC1C23,0.5551,74.97,-0.2259,0.0772,0.3032,0.149506,28.089,-401.84872,-401.842083,-401.841139,-401.879309,9
78430,CC1C2C1C1C=CCC21,0.1583,86.51,-0.2343,0.0281,0.2624,0.184712,31.17,-349.938321,-349.93073,-349.929786,-349.969994,9
78431,CC1C2C1C1N=COC21,1.7856,74.23,-0.2455,0.0206,0.266,0.149739,28.389,-401.931879,-401.924763,-401.923819,-401.963245,9
78432,CN1C2C1C1N=COC21,2.6853,71.63,-0.2258,0.0263,0.2522,0.13764,27.55,-417.959546,-417.952632,-417.951687,-417.990664,9
78433,OC1C2C1C1C=CCC21,1.6025,78.89,-0.2307,0.0235,0.2542,0.160775,30.251,-385.856003,-385.848536,-385.847592,-385.887654,9
78434,OC1C2C1C1N=COC21,2.2057,66.76,-0.2489,0.0164,0.2653,0.126076,27.203,-437.850696,-437.843882,-437.842937,-437.881789,9
78435,OC1C2C1N1CC=CC21,1.3899,75.6,-0.2056,0.017,0.2227,0.149171,29.144,-401.892931,-401.885768,-401.884824,-401.924219,9
78436,CC1C2C1C1CC2C1=O,3.0074,79.22,-0.2315,-0.0019,0.2296,0.160385,30.268,-385.872328,-385.864854,-385.86391,-385.903954,9
78437,CC1C2C1C1NC2C1=O,3.6947,75.16,-0.2407,-0.0089,0.2318,0.148886,29.608,-401.906873,-401.899492,-401.898548,-401.938442,9
78438,CC1C2C1C1OC2C1=O,3.122,71.49,-0.247,-0.0074,0.2396,0.136143,28.951,-421.78792,-421.780615,-421.77967,-421.819492,9
78439,CC1C2C3CC(N12)C3=O,3.6069,75.93,-0.2276,-0.0058,0.2218,0.148928,29.334,-401.895149,-401.887813,-401.886868,-401.926796,9
78440,CN1C2C1C1CC2C1=O,4.0693,76.64,-0.2314,0.0054,0.2368,0.148341,29.453,-401.904871,-401.89759,-401.896646,-401.936276,9
78441,CN1C2C1C1NC2C1=O,4.7182,72.73,-0.2397,-0.001,0.2387,0.136636,28.903,-417.938472,-417.931248,-417.930303,-417.969861,9
78442,CN1C2C1C1OC2C1=O,3.9302,68.95,-0.2466,0.0001,0.2466,0.124008,28.168,-437.818823,-437.811697,-437.810753,-437.850195,9
78443,OC1C2C1C1CC2C1=O,2.6773,71.76,-0.2342,-0.0049,0.2293,0.13676,29.055,-421.792689,-421.785541,-421.784597,-421.823987,9
78444,OC1C2C1C1NC2C1=O,3.1252,67.79,-0.243,-0.0128,0.2302,0.12521,28.422,-437.827174,-437.820105,-437.819161,-437.858432,9
78445,OC1C2C1C1OC2C1=O,2.609,64.14,-0.25,-0.0121,0.2379,0.112458,27.759,-457.707527,-457.700539,-457.699595,-457.738778,9
78446,CC1C2C1C1CC2C1C,0.0212,89.71,-0.2436,0.1017,0.3454,0.207756,33.726,-351.121068,-351.1129,-351.111956,-351.153122,9
78447,CC1C2C1C1CC2C1O,1.5905,82.01,-0.244,0.0763,0.3203,0.183997,32.702,-387.045056,-387.037124,-387.03618,-387.076865,9
78448,CC1C2C1C1OC2C1C,1.7751,81.86,-0.2392,0.0918,0.3309,0.183479,32.435,-387.043042,-387.035077,-387.034133,-387.074931,9
78449,CC1C2C1C1OC2C1O,2.0055,74.26,-0.2518,0.0815,0.3334,0.16043,30.724,-422.96948,-422.962028,-422.961084,-423.000921,9
78450,CC1C2C3CC(C3C)N12,1.5184,85.66,-0.2136,0.0883,0.3019,0.196318,32.791,-367.146273,-367.138217,-367.137273,-367.178404,9
78451,CC1C2C3CC(C3O)N12,1.5379,78.25,-0.2142,0.0698,0.284,0.172651,31.635,-403.071664,-403.063896,-403.062952,-403.103468,9
78452,CC1C2CC1C1C(O)C21,1.3353,81.98,-0.2372,0.0752,0.3124,0.184448,32.318,-387.038066,-387.030234,-387.02929,-387.069829,9
78453,CC1C2CC1C1C2N1C,1.0255,86.96,-0.2111,0.0995,0.3106,0.195748,32.838,-367.156274,-367.148302,-367.147358,-367.188126,9
78454,CC1C2OC1C1C(O)C21,2.1949,74.25,-0.2379,0.0686,0.3065,0.160179,30.994,-422.960127,-422.952506,-422.951562,-422.991734,9
78455,CC1C2OC1C1C2N1C,1.4909,79.13,-0.2231,0.0877,0.3107,0.171339,31.617,-403.076244,-403.06844,-403.067495,-403.107991,9
78456,CN1C2C1C1CC2C1O,1.515,79.34,-0.2122,0.0808,0.293,0.172227,31.654,-403.081346,-403.073681,-403.072737,-403.112862,9
78457,CN1C2C1C1NC2C1O,3.4235,75.53,-0.226,0.0801,0.306,0.161296,30.391,-419.123922,-419.116603,-419.115659,-419.155205,9
78458,CN1C2C1C1OC2C1O,2.4607,71.48,-0.2308,0.0778,0.3085,0.148311,29.889,-439.001975,-438.994698,-438.993753,-439.033257,9
78459,OC1C2C1C1CC2C1O,2.734,74.23,-0.2379,0.0707,0.3086,0.160073,31.781,-422.963741,-422.955938,-422.954994,-422.995496,9
78460,OC1C2C1C1OC2C1O,1.6315,66.75,-0.2502,0.065,0.3152,0.13656,29.739,-458.888328,-458.88107,-458.880126,-458.919612,9
78461,CC1C2C1C1CC2C=C1,0.1434,85.68,-0.2348,0.0202,0.255,0.185686,30.477,-349.941488,-349.934378,-349.933434,-349.97245,9
78462,CC1C2C1C1OC2C=C1,1.7079,77.54,-0.2329,0.0092,0.2421,0.161343,29.229,-385.85972,-385.852769,-385.851825,-385.890631,9
78463,CN1C2C1C1OC2C=C1,1.6656,74.7,-0.2255,0.0143,0.2398,0.149071,28.515,-401.890037,-401.883208,-401.882264,-401.920818,9
78464,OC1C2C1C1CC2C=C1,1.3054,77.97,-0.2352,0.0166,0.2518,0.162017,29.331,-385.862094,-385.855267,-385.854323,-385.892784,9
78465,OC1C2C1C1OC2C=C1,2.0991,70.06,-0.2382,0.0052,0.2434,0.137642,28.077,-421.780374,-421.77371,-421.772766,-421.811004,9
78466,CC1C2C1C1CC2CO1,1.5391,81.04,-0.2404,0.091,0.3314,0.185755,30.27,-387.081187,-387.074023,-387.073079,-387.1123,9
78467,CC1C2C1C1CCC2C1,0.0592,88.01,-0.2492,0.0898,0.339,0.209972,31.752,-351.159615,-351.152242,-351.151297,-351.190818,9
78468,CC1C2C1C1CCC2O1,1.5502,80.14,-0.2448,0.0866,0.3313,0.185941,30.357,-387.084774,-387.077578,-387.076634,-387.115935,9
78469,CC1C2C1C1OCC2O1,1.8672,73.05,-0.2517,0.0868,0.3385,0.161779,28.779,-423.009161,-423.002211,-423.001267,-423.040187,9
78470,CC1C2C3CC(CO3)N12,0.39,77.59,-0.2176,0.0894,0.307,0.174388,29.249,-403.106242,-403.09936,-403.098415,-403.136995,9
78471,CN1C2C1C1CC2CO1,2.4697,78.44,-0.2214,0.0851,0.3065,0.17357,29.464,-403.112347,-403.105325,-403.104381,-403.143325,9
78472,CN1C2C1C1CCC2O1,1.6526,77.58,-0.2283,0.0839,0.3122,0.17382,29.535,-403.120022,-403.112971,-403.112027,-403.151045,9
78473,CN1C2C1C1OCC2O1,2.5032,70.5,-0.2328,0.0777,0.3104,0.149603,27.957,-439.039112,-439.032322,-439.031377,-439.069978,9
78474,OC1C2C1C1CC2CO1,0.9078,73.43,-0.2426,0.0801,0.3227,0.162093,29.109,-423.001838,-422.994974,-422.99403,-423.032654,9
78475,OC1C2C1C1CCC2C1,1.585,80.24,-0.236,0.0748,0.3108,0.186101,30.826,-387.078956,-387.071716,-387.070772,-387.110104,9
78476,OC1C2C1C1CCC2O1,0.3015,72.63,-0.2483,0.0695,0.3178,0.16211,29.366,-423.004319,-422.997313,-422.996368,-423.035329,9
78477,OC1C2C1C1OCC2O1,0.9731,65.65,-0.2535,0.0722,0.3257,0.138062,27.625,-458.929933,-458.923272,-458.922328,-458.960675,9
78478,CC1C2C1C1CCCC21,0.1491,88.51,-0.2366,0.0853,0.3219,0.208663,32.727,-351.142954,-351.135013,-351.134069,-351.175028,9
78479,CC1C2C1C1COCC21,1.5229,81.45,-0.2277,0.0896,0.3172,0.184768,31.075,-387.064605,-387.056879,-387.055935,-387.096521,9
78480,CC1C2C1C1OCCC21,1.5609,81.04,-0.2343,0.0863,0.3206,0.184565,31.226,-387.065592,-387.057675,-387.05673,-387.098019,9
78481,CC1C2C1C1OCOC21,1.2693,74.3,-0.2539,0.0806,0.3344,0.1607,29.483,-422.994137,-422.986625,-422.985681,-423.026042,9
78482,CC1C2C3COCC3N12,1.2861,77.53,-0.2241,0.0719,0.296,0.173327,30.249,-403.091825,-403.084252,-403.083307,-403.123585,9
78483,CC1C2C3OCCC3N12,1.0017,77.18,-0.2261,0.0642,0.2903,0.173302,30.299,-403.094355,-403.086825,-403.085881,-403.126007,9
78484,CN1C2C1C1OCCC21,2.1437,78.42,-0.2117,0.0873,0.299,0.17287,30.269,-403.098065,-403.090511,-403.089567,-403.129855,9
78485,CN1C2C1C1OCOC21,2.4689,71.32,-0.217,0.0753,0.2923,0.148793,28.67,-439.021802,-439.014514,-439.01357,-439.053391,9
78486,OC1C2C1C1CCCC21,1.6292,80.68,-0.2335,0.0747,0.3082,0.184556,31.952,-387.060332,-387.052346,-387.051402,-387.092717,9
78487,OC1C2C1C1COCC21,1.7035,73.87,-0.2278,0.0762,0.3039,0.161093,29.906,-422.984629,-422.977208,-422.976264,-423.016248,9
78488,OC1C2C1C1OCCC21,2.0958,73.58,-0.2352,0.0727,0.3079,0.160657,30.294,-422.983335,-422.975578,-422.974634,-423.01566,9
78489,OC1C2C1C1OCOC21,1.462,66.68,-0.2526,0.0685,0.3211,0.13703,28.309,-458.913079,-458.905869,-458.904925,-458.944704,9
78490,CC12C3C(O)C1CC23O,1.0085,75.38,-0.2366,0.0733,0.3099,0.158214,33.665,-422.971387,-422.962812,-422.961868,-423.003909,9
78491,CC12CC3C(O)C1C23C,1.9473,82.5,-0.2365,0.0784,0.3149,0.181908,34.843,-387.054123,-387.045206,-387.044262,-387.087019,9
78492,CC12CC3C(O)C1C23O,1.9152,75.57,-0.2334,0.071,0.3044,0.158377,33.582,-422.971588,-422.963044,-422.9621,-423.004054,9
78493,CC12NC3C(O)C1C23O,2.0997,71.5,-0.2196,0.0647,0.2844,0.147591,32.271,-439.011914,-439.003772,-439.002828,-439.044074,9
78494,CC12OC3C(O)C1C23C,2.5923,75.0,-0.2305,0.0813,0.3117,0.158119,32.987,-422.975529,-422.967039,-422.966095,-423.008128,9
78495,CC12OC3C(O)C1C23O,2.1394,67.68,-0.2369,0.0612,0.2981,0.134596,31.744,-458.893747,-458.885641,-458.884696,-458.925923,9
78496,CC1C2C3(C)CC1C23C,0.441,90.34,-0.2272,0.0931,0.3203,0.205284,36.107,-351.124296,-351.115094,-351.11415,-351.157423,9
78497,CC1C2C3(C)CC1C23O,1.2095,82.68,-0.2286,0.0728,0.3014,0.181795,34.885,-387.043361,-387.034522,-387.033578,-387.076107,9
78498,CC1C2C3(C)CN1C23C,1.6721,86.58,-0.2139,0.09,0.3039,0.193536,35.388,-367.155304,-367.146203,-367.145258,-367.188378,9
78499,CC1C2C3(C)OC1C23C,1.7786,82.86,-0.2205,0.0899,0.3104,0.180963,34.807,-387.044368,-387.035337,-387.034393,-387.077445,9
78500,CC1C2C3(C)OC1C23O,0.9522,75.34,-0.2222,0.0666,0.2888,0.157617,33.443,-422.963749,-422.955158,-422.954214,-422.996355,9
78501,CC1C2C3(O)CC1C23C,0.9854,82.83,-0.2295,0.0815,0.311,0.181851,34.857,-387.046522,-387.037666,-387.036721,-387.079316,9
78502,CC1C2C3(O)CC1C23O,1.339,75.12,-0.2295,0.0648,0.2943,0.158243,33.695,-422.96385,-422.955328,-422.954384,-422.99629,9
78503,CC1C2C3(O)CN1C23C,2.0277,79.25,-0.2134,0.074,0.2874,0.170093,34.115,-403.076838,-403.068097,-403.067153,-403.109559,9
78504,CC1C2CC3(C)N1C23C,1.4693,86.6,-0.2247,0.0931,0.3178,0.19343,35.426,-367.169544,-367.160436,-367.159491,-367.202611,9
78505,CN1C2C3(C)CC1C23C,0.8684,87.2,-0.1981,0.091,0.2891,0.19334,35.332,-367.154922,-367.145836,-367.144892,-367.187953,9
78506,CN1C2C3(C)CC1C23O,0.5807,79.58,-0.2011,0.0746,0.2757,0.169874,34.091,-403.074568,-403.065868,-403.064924,-403.107186,9
78507,CN1C2C3(O)CC1C23C,1.0496,79.54,-0.1962,0.0778,0.274,0.169896,34.084,-403.076329,-403.067588,-403.066644,-403.109027,9
78508,CN1C2C3(O)CC1C23O,1.918,71.93,-0.1981,0.0698,0.2679,0.146348,32.872,-438.993368,-438.985039,-438.984095,-439.025569,9
78509,OC1C2C3(O)CC1C23O,2.5433,68.15,-0.2303,0.0689,0.2992,0.134802,32.373,-458.891467,-458.883279,-458.882334,-458.923552,9
78510,CC12CC3(C)C1C(O)C23,1.6872,83.25,-0.248,0.0649,0.3129,0.180986,35.122,-387.025974,-387.016989,-387.016045,-387.058944,9
78511,CC12CC3(O)C1C(O)C23,0.4558,75.96,-0.2502,0.0794,0.3296,0.157841,33.631,-422.953939,-422.945488,-422.944544,-422.986171,9
78512,CC12OC3(C)C1C(O)C23,2.299,75.71,-0.2228,0.0739,0.2967,0.156774,33.795,-422.947708,-422.939079,-422.938135,-422.980221,9
78513,CC1C2C3(C)CC2(C)C13,0.0328,91.22,-0.2694,0.098,0.3674,0.204494,36.301,-351.098883,-351.089711,-351.088767,-351.131881,9
78514,CC1C2C3(C)CC2(C)N13,1.512,87.68,-0.2198,0.0974,0.3172,0.192569,35.769,-367.135792,-367.126617,-367.125673,-367.168925,9
78515,CC1C2C3(C)CC2(O)C13,1.3507,83.46,-0.2503,0.0824,0.3327,0.181145,35.027,-387.025481,-387.016627,-387.015683,-387.058185,9
78516,CC1C2C3(C)OC2(C)C13,1.6599,83.16,-0.2212,0.0919,0.3131,0.180032,35.209,-387.021137,-387.0121,-387.011156,-387.054115,9
78517,CC1C2C3(O)CC2(O)C13,1.261,75.82,-0.2494,0.0695,0.3189,0.157785,33.668,-422.951764,-422.943341,-422.942397,-422.983954,9
78518,CN1C2C3(C)CC2(C)C13,1.0225,88.08,-0.2029,0.0948,0.2978,0.192484,35.633,-367.126433,-367.117338,-367.116394,-367.159402,9
78519,CN1C2C3(C)CC2(O)C13,1.8024,80.45,-0.2027,0.0758,0.2785,0.169237,34.25,-403.055118,-403.046451,-403.045507,-403.087549,9
78520,CN1C2C3(C)NC2(C)C13,1.3175,84.18,-0.2078,0.0824,0.2903,0.180967,34.968,-383.164517,-383.155534,-383.154589,-383.197423,9
78521,CN1C2C3(C)OC2(C)C13,1.2674,80.13,-0.2157,0.0804,0.2961,0.167898,34.528,-403.046234,-403.037312,-403.036368,-403.07909,9
78522,CN1C2C3(O)CC2(O)C13,1.4939,72.53,-0.2103,0.0679,0.2782,0.145952,32.803,-438.979444,-438.971215,-438.97027,-439.011477,9
78523,OC1C2C3(O)CC2(O)C13,2.8952,67.91,-0.2467,0.0596,0.3062,0.134958,31.865,-458.879656,-458.871776,-458.870832,-458.911384,9
78524,CC12C(O)C1C1(O)CC21,1.8366,75.95,-0.2018,0.0738,0.2756,0.157035,34.862,-422.942059,-422.933248,-422.932303,-422.974693,9
78525,CC12CC1C1(C)C(O)C21,1.4431,83.36,-0.1973,0.0766,0.2739,0.180687,36.019,-387.020662,-387.011525,-387.010581,-387.053628,9
78526,CC12CC1C1(O)C(O)C21,1.6243,75.69,-0.1978,0.0769,0.2747,0.157182,34.783,-422.943439,-422.934658,-422.933713,-422.976044,9
78527,CC12CN1C1(C)C(O)C21,2.4908,79.87,-0.2119,0.0695,0.2814,0.168912,35.246,-403.063475,-403.054444,-403.0535,-403.096399,9
78528,CC12NC1C1(C)C(O)C21,3.6808,79.5,-0.2076,0.0713,0.279,0.169929,34.286,-403.07015,-403.061563,-403.060619,-403.102623,9
78529,CC12NC1C1(O)C(O)C21,2.824,71.84,-0.2131,0.0648,0.2779,0.146226,33.183,-438.991779,-438.983457,-438.982512,-439.024016,9
78530,CC12OC1C1(C)C(O)C21,3.2228,75.39,-0.2271,0.0568,0.2839,0.156989,33.954,-422.955388,-422.946771,-422.945826,-422.987935,9
78531,CC12OC1C1(O)C(O)C21,1.9901,67.76,-0.232,0.0517,0.2837,0.133325,32.828,-458.87636,-458.868027,-458.867083,-458.908633,9
78532,CC1C2C3(O)CC3C12C,1.1317,82.82,-0.2012,0.0802,0.2815,0.180635,36.151,-387.012422,-387.003207,-387.002263,-387.045677,9
78533,CC1C2C3(C)CC3C12C,0.2802,90.34,-0.1963,0.0866,0.2829,0.204357,37.254,-351.090941,-351.081458,-351.080514,-351.124413,9
78534,CC1C2C3(C)CC3C12O,1.0832,82.84,-0.2013,0.0812,0.2824,0.180588,36.197,-387.013302,-387.004071,-387.003127,-387.046562,9
78535,CC1C2C3(C)CN3C12C,1.4562,86.87,-0.2097,0.0771,0.2868,0.192726,36.425,-367.13407,-367.124742,-367.123798,-367.167415,9
78536,CC1C2C3(C)NC3C12C,1.8528,87.52,-0.1956,0.0816,0.2772,0.192577,36.612,-367.135126,-367.125714,-367.12477,-367.16854,9
78537,CC1C2C3(C)NC3C12O,1.1038,79.93,-0.2009,0.0747,0.2756,0.168851,35.522,-403.057259,-403.048116,-403.047172,-403.090445,9
78538,CC1C2C3(C)OC3C12C,1.9039,83.27,-0.2172,0.0688,0.286,0.179829,35.963,-387.023979,-387.014629,-387.013684,-387.05739,9
78539,CC1C2C3(C)OC3C12O,0.7693,75.7,-0.223,0.0642,0.2873,0.156135,34.847,-422.945389,-422.93634,-422.935396,-422.978498,9
78540,CC1C2C3(O)CC3C12O,2.1862,75.3,-0.2066,0.0781,0.2847,0.156716,35.135,-422.934464,-422.92547,-422.924526,-422.967619,9
78541,CC1N2C3(C)CC3C12C,1.328,86.79,-0.2061,0.0753,0.2814,0.19245,36.618,-367.133733,-367.124363,-367.123419,-367.167132,9
78542,CN1C2C3(C)CC3C12C,0.8231,87.39,-0.2021,0.077,0.2791,0.19205,36.675,-367.126204,-367.116793,-367.115849,-367.15954,9
78543,CN1C2C3(C)NC3C12C,2.2265,83.98,-0.1941,0.0721,0.2662,0.180428,35.89,-383.169343,-383.160047,-383.159102,-383.202628,9
78544,CN1C2C3(C)OC3C12C,1.7225,79.82,-0.2085,0.0581,0.2666,0.167664,35.224,-403.057352,-403.04811,-403.047166,-403.090647,9
78545,CN1C2C3(O)CC3C12C,1.2839,79.81,-0.2049,0.0729,0.2779,0.168348,35.547,-403.047112,-403.037996,-403.037051,-403.080182,9
78546,OC1C2C3(O)CC3C12O,2.2693,68.46,-0.2025,0.0721,0.2746,0.133363,33.711,-458.864966,-458.856481,-458.855537,-458.897276,9
78547,CC12CC3(CC3)C1C2O,1.6339,83.24,-0.2347,0.0778,0.3125,0.181176,35.401,-387.046181,-387.036982,-387.036038,-387.079785,9
78548,CC12CC3(CN3)C1C2O,2.0335,79.46,-0.2405,0.0727,0.3132,0.170658,34.032,-403.090563,-403.081879,-403.080934,-403.123383,9
78549,CC12CC3(CO3)C1C2O,2.6301,75.85,-0.2479,0.0793,0.3271,0.157581,33.537,-422.974447,-422.96571,-422.964765,-423.00749,9
78550,CC12OC3(CC3)C1C2O,1.7612,76.13,-0.2235,0.0692,0.2926,0.157373,33.612,-422.967108,-422.958548,-422.957604,-422.999793,9
78551,CC1C2C3(CO3)CC12C,1.997,83.59,-0.2518,0.0836,0.3354,0.181266,34.684,-387.048669,-387.039768,-387.038824,-387.081714,9
78552,CC1C2C1(O)CC21CN1,2.249,80.33,-0.23,0.072,0.302,0.170069,34.422,-403.087092,-403.07827,-403.077326,-403.120062,9
78553,CC1C2C1(O)CC21CO1,3.0073,76.48,-0.2492,0.0691,0.3183,0.157277,33.686,-422.970376,-422.961665,-422.960721,-423.003283,9
78554,CC1C2C3(CC3)CC12C,0.3114,90.91,-0.2326,0.0949,0.3275,0.205078,36.413,-351.121183,-351.111988,-351.111044,-351.15439,9
78555,CC1C2C3(CC3)CC12O,1.257,83.27,-0.2363,0.0807,0.317,0.18127,35.396,-387.043717,-387.034706,-387.033762,-387.076822,9
78556,CC1C2C3(CC3)OC12C,1.4305,83.77,-0.2211,0.0811,0.3022,0.180643,35.164,-387.043197,-387.034183,-387.033238,-387.076313,9
78557,CN1C2C3(CC3)CC12C,0.9654,87.62,-0.2269,0.0911,0.3179,0.193145,35.589,-367.156622,-367.147559,-367.146614,-367.189721,9
78558,CN1C2C3(CN3)CC12C,1.0215,84.11,-0.2323,0.0763,0.3087,0.182115,34.601,-383.19943,-383.190586,-383.189642,-383.232329,9
78559,CN1C2C3(CO3)CC12C,1.8579,80.3,-0.2314,0.0846,0.316,0.169278,33.898,-403.082314,-403.073535,-403.072591,-403.115256,9
78560,OC1C2C3(CN3)CC12O,1.0678,71.94,-0.2308,0.0661,0.2969,0.146854,33.02,-439.01133600000003,-439.002879,-439.001935,-439.043966,9
78561,OC1C2C3(CO3)CC12O,2.9381,68.94,-0.2449,0.0632,0.3081,0.133816,32.361,-458.89169,-458.883291,-458.882347,-458.924325,9
78562,OC1C2C3(CC3)CC12O,2.9898,75.63,-0.2313,0.0729,0.3042,0.157769,34.081,-422.968653,-422.959874,-422.95893,-423.001796,9
78563,CC12C3C(O)C1C(=O)N23,3.8541,69.03,-0.2436,0.0012,0.2449,0.12335,30.055,-437.842451,-437.83456,-437.833616,-437.874707,9
78564,CC12C3C1C(=O)C2C3O,2.587,73.08,-0.2349,0.0066,0.2414,0.135141,30.841,-421.79556,-421.787561,-421.786617,-421.827891,9
78565,CC1C2C(=O)C3N1C23C,2.6912,76.19,-0.2307,-0.0038,0.2269,0.1468,31.349,-401.911782,-401.903611,-401.902667,-401.944216,9
78566,CC1C2C3C(=O)C1C23C,3.6899,79.82,-0.2306,0.0114,0.242,0.158748,32.088,-385.873174,-385.864895,-385.863951,-385.905713,9
78567,CC1C2C3C(=O)C1C23O,2.3034,72.14,-0.2352,0.0045,0.2397,0.135068,30.94,-421.790111,-421.782202,-421.781258,-421.822228,9
78568,CC1C2C3C(=O)N1C23C,4.292,76.04,-0.2388,0.0052,0.2441,0.146938,31.279,-401.913831,-401.905689,-401.904745,-401.946231,9
78569,CC1C2N3C(=O)C1C23C,4.4091,75.76,-0.2429,0.0062,0.2492,0.14692,31.312,-401.921275,-401.913096,-401.912152,-401.953747,9
78570,CN1C2C3C(=O)C1C23C,3.0696,76.58,-0.2102,0.0054,0.2155,0.146776,31.322,-401.901126,-401.892988,-401.892044,-401.933501,9
78571,CN1C2C3C(=O)C1C23O,1.7565,68.96,-0.2153,-0.0021,0.2132,0.123073,30.189,-437.817507,-437.809734,-437.80879,-437.849456,9
78572,OC1C2C3C(=O)C1C23O,2.6557,65.03,-0.2385,0.0027,0.2413,0.111551,29.632,-457.715579,-457.707945,-457.707001,-457.747485,9
78573,CC1C2C3C(C#C)C2C13,0.8533,86.65,-0.2517,0.0481,0.2998,0.158594,31.672,-348.647224,-348.639291,-348.638347,-348.679408,9
78574,CC1C2C3C(C#C)C2N13,1.9816,83.52,-0.2318,0.0428,0.2747,0.146656,31.022,-364.678161,-364.670276,-364.669332,-364.710342,9
78575,CC1C2C3C(C#C)N2C13,1.9025,83.42,-0.2333,0.029,0.2623,0.146631,31.018,-364.678001,-364.670115,-364.669171,-364.710182,9
78576,CC1C2C3C(C#N)C2C13,4.3407,81.03,-0.3011,0.0279,0.3291,0.148441,29.52,-364.75593,-364.748373,-364.747429,-364.787935,9
78577,CC1C2C3C(C#N)C2N13,5.4456,77.89,-0.2495,0.0216,0.2711,0.136469,28.908,-380.785663,-380.778152,-380.777207,-380.817652,9
78578,CC1C2C3C(C#N)N2C13,4.7398,77.74,-0.2564,0.0072,0.2636,0.136366,28.938,-380.784504,-380.776982,-380.776038,-380.816504,9
78579,CN1C2C3C(C#C)C2C13,0.921,83.22,-0.2159,0.045,0.2609,0.146546,30.994,-364.673229,-364.665419,-364.664475,-364.705291,9
78580,CN1C2C3C(C#N)C2C13,3.8592,77.73,-0.231,0.0245,0.2555,0.136376,28.859,-380.78131,-380.773877,-380.772933,-380.813183,9
78581,OC1C2C3C(C#C)C2C13,0.9902,78.71,-0.2567,0.0371,0.2938,0.135238,30.39,-384.572717,-384.565077,-384.564133,-384.604673,9
78582,OC1C2C3C(C#C)N2C13,1.6991,75.95,-0.2369,0.0238,0.2606,0.12323,29.717,-400.6011,-400.593507,-400.592563,-400.633028,9
78583,OC1C2C3C(C#N)C2C13,5.2247,73.58,-0.2741,0.0252,0.2993,0.124982,28.252,-400.68094,-400.673646,-400.672701,-400.712749,9
78584,OC1C2C3C(C#N)N2C13,5.1898,70.34,-0.2605,0.0021,0.2626,0.11292,27.656,-416.707178,-416.69994,-416.698996,-416.738935,9
78585,CC12C3C1C(O)C2C3O,2.6644,74.82,-0.24,0.0634,0.3035,0.158495,33.311,-422.968654,-422.960167,-422.959223,-423.001178,9
78586,CC1C2C(O)C3N1C23C,1.3153,78.39,-0.2365,0.0691,0.3056,0.170438,33.75,-403.088384,-403.079689,-403.078745,-403.121148,9
78587,CC1C2C3C(C)C1C23C,0.4771,90.05,-0.233,0.09,0.323,0.205512,35.866,-351.115072,-351.105823,-351.104879,-351.148608,9
78588,CC1C2C3C(C)C1C23O,1.2543,82.15,-0.2313,0.0708,0.3022,0.18199,34.663,-387.033425,-387.024565,-387.023621,-387.066508,9
78589,CC1C2C3C(O)C1C23C,1.9317,82.22,-0.2418,0.0728,0.3146,0.182268,34.523,-387.047015,-387.038169,-387.037225,-387.079961,9
78590,CC1C2C3C(O)C1C23O,0.6249,74.44,-0.2378,0.0679,0.3058,0.158657,33.352,-422.964609,-422.956132,-422.955188,-422.997136,9
78591,CC1C2C3N(C)C1C23C,0.6679,87.05,-0.1974,0.0856,0.283,0.19348,35.149,-367.14589,-367.136796,-367.135852,-367.179137,9
78592,CC1C2N3C(C)C1C23C,1.6614,86.21,-0.2293,0.0867,0.316,0.193587,35.186,-367.157489,-367.148294,-367.14735,-367.191073,9
78593,CN1C2C3C(O)C1C23C,1.523,79.69,-0.1979,0.0735,0.2714,0.17021,33.764,-403.077955,-403.069277,-403.068333,-403.110605,9
78594,CN1C2C3C(O)C1C23O,1.2652,71.86,-0.2025,0.0678,0.2703,0.146759,32.493,-438.996714,-438.988472,-438.987528,-439.02887,9
78595,OC1C2C3C(O)C1C23O,3.5129,67.08,-0.2436,0.06,0.3036,0.136247,31.025,-458.899908,-458.892281,-458.891337,-458.931441,9
78596,CC12C(O)C3C1C(O)C23,0.5188,75.25,-0.2536,0.0614,0.315,0.158053,33.261,-422.948383,-422.939862,-422.938918,-422.980977,9
78597,CC1C2C3C(C)C2(C)C13,0.2055,90.66,-0.2722,0.094,0.3661,0.204872,35.719,-351.096881,-351.087866,-351.086922,-351.129789,9
78598,CC1C2C3C(C)C2(C)N13,1.4913,87.23,-0.2211,0.0931,0.3141,0.193113,35.07,-367.133016,-367.12408,-367.123136,-367.165864,9
78599,CC1C2C3C(C)C2(O)C13,1.2903,83.16,-0.2498,0.0783,0.3281,0.181492,34.459,-387.023895,-387.015185,-387.014241,-387.056547,9
78600,CC1C2C3C(O)C2(C)C13,1.5787,82.98,-0.2476,0.0734,0.321,0.181576,34.418,-387.023288,-387.014562,-387.013618,-387.055979,9
78601,CC1C2C3C(O)C2(C)N13,2.1229,79.56,-0.2336,0.081,0.3146,0.170167,33.372,-403.060701,-403.052221,-403.051277,-403.093195,9
78602,CC1C2C3C(O)C2(O)C13,1.4002,75.39,-0.2455,0.0627,0.3082,0.158144,33.168,-422.949565,-422.94116,-422.940216,-422.981968,9
78603,CC1C2C3C(O)C2C13C,1.8241,82.73,-0.2496,0.0638,0.3133,0.181255,34.644,-387.021732,-387.012826,-387.011882,-387.054757,9
78604,CC1C2C3C(O)C2C13O,2.6944,75.12,-0.247,0.0609,0.3079,0.158682,32.653,-422.95288,-422.944742,-422.943797,-422.984967,9
78605,CC1C2C3C1C2(C)N3C,1.1319,87.09,-0.206,0.0915,0.2975,0.19294,35.017,-367.125574,-367.116706,-367.115762,-367.158311,9
78606,CC1C2C3N(C)C2C13C,1.2801,87.23,-0.2022,0.089,0.2912,0.192594,35.24,-367.120418,-367.111344,-367.110399,-367.153535,9
78607,CC1C2N3C(C)C2(C)C13,1.7768,87.08,-0.2218,0.0918,0.3135,0.193038,35.096,-367.131541,-367.122565,-367.121621,-367.16448,9
78608,CC1C2N3C(C)C2(O)C13,1.6115,79.89,-0.2379,0.0739,0.3118,0.169711,33.767,-403.060915,-403.05226,-403.051316,-403.093574,9
78609,CC1N2C3C(O)C2C13C,1.4161,79.44,-0.2272,0.0636,0.2908,0.169653,33.808,-403.055152,-403.046476,-403.045532,-403.087781,9
78610,CC1N2C3C(O)C2C13O,1.8272,72.07,-0.2445,0.0519,0.2964,0.146649,32.08,-438.987334,-438.979196,-438.978252,-439.01948,9
78611,CN1C2C3C(O)C2(C)C13,1.2594,79.48,-0.2077,0.0684,0.2761,0.169286,33.975,-403.045758,-403.036962,-403.036018,-403.078642,9
78612,CN1C2C3C(O)C2(O)C13,1.0101,71.97,-0.2075,0.0585,0.266,0.146066,32.543,-438.974468,-438.966146,-438.965202,-439.00675,9
78613,CN1C2C3C(O)C2C13C,2.1221,79.59,-0.2071,0.0765,0.2836,0.169549,33.719,-403.051561,-403.043008,-403.042064,-403.083972,9
78614,CN1C2C3C1C2(C)N3C,1.3702,83.68,-0.2054,0.0845,0.29,0.180667,34.489,-383.148824,-383.13996,-383.139016,-383.181623,9
78615,OC1C2C3C(O)C2(O)C13,0.9193,68.04,-0.2475,0.0626,0.31,0.134704,31.903,-458.875223,-458.867087,-458.866143,-458.907418,9
78616,CC12C3C(C1O)C(=O)N23,3.8406,68.83,-0.2438,0.0011,0.2449,0.123124,30.19,-437.842165,-437.834259,-437.833315,-437.874305,9
78617,CC12C3C1C(=O)C3C2O,3.3471,72.07,-0.2422,-0.0039,0.2384,0.135089,30.922,-421.801002,-421.79301,-421.792066,-421.833258,9
78618,CC12C3N1C(C2O)C3=O,3.4523,69.3,-0.2472,-0.0126,0.2346,0.123294,30.084,-437.845363,-437.837432,-437.836488,-437.87758,9
78619,CC1C2C3C(C2=O)C13C,3.6738,79.27,-0.2321,0.0113,0.2434,0.158356,32.294,-385.872902,-385.86461,-385.863666,-385.905339,9
78620,CC1C2C3C(C2=O)C13O,2.6757,71.96,-0.2367,0.0059,0.2426,0.134784,31.068,-421.79491,-421.786975,-421.786031,-421.826991,9
78621,CC1C2C3N(C2=O)C13C,4.3418,75.29,-0.2441,0.0062,0.2503,0.146636,31.441,-401.920741,-401.912566,-401.911621,-401.953109,9
78622,CC1C2N3C(C2=O)C13C,3.4134,75.92,-0.2449,-0.0119,0.233,0.146851,31.329,-401.920624,-401.912436,-401.911492,-401.953056,9
78623,CC1N2C3C(C2=O)C13C,4.4935,75.48,-0.2383,0.0049,0.2432,0.146705,31.397,-401.91133,-401.903183,-401.902239,-401.943646,9
78624,CC1N2C3C(C2=O)C13O,3.7636,68.49,-0.2386,0.0008,0.2394,0.123213,30.093,-437.8338,-437.826048,-437.825104,-437.865704,9
78625,CN1C2C3C(C2=O)C13C,3.1248,75.94,-0.2109,0.0051,0.216,0.146441,31.515,-401.902555,-401.894427,-401.893483,-401.934787,9
78626,OC1C2C3C(C2=O)C13O,2.8191,65.1,-0.2382,0.0054,0.2436,0.111323,29.746,-457.72145,-457.713799,-457.712855,-457.753287,9
78627,CC1C2C3C(C=O)C2C13,3.31,81.33,-0.2407,-0.0217,0.2191,0.158684,30.53,-385.823899,-385.815977,-385.815033,-385.856526,9
78628,CC1C2C3C(C=O)C2N13,3.7546,77.83,-0.2335,-0.0257,0.2077,0.146794,29.899,-401.85655,-401.848678,-401.847733,-401.889178,9
78629,CC1C2C3C(C=O)N2C13,2.3088,77.04,-0.2446,-0.0344,0.2102,0.146688,29.794,-401.85365,-401.845768,-401.844824,-401.886343,9
78630,CC1C2C3C1C2N3C=O,4.2074,78.55,-0.2311,0.0207,0.2518,0.147251,29.669,-401.877169,-401.869443,-401.868499,-401.909534,9
78631,CN1C2C3C(C=O)C2C13,2.6236,78.27,-0.2247,-0.0257,0.199,0.146659,29.843,-401.850272,-401.842486,-401.841542,-401.882729,9
78632,CN1C2C3C1C2N3C=O,4.0458,75.15,-0.2339,0.0154,0.2493,0.135083,29.018,-417.901408,-417.893807,-417.892863,-417.933614,9
78633,OC1C2C3C(C=O)C2C13,3.8056,73.84,-0.2415,-0.0232,0.2183,0.135254,29.245,-421.749179,-421.74152,-421.740576,-421.781615,9
78634,OC1C2C3C(C=O)N2C13,3.7438,70.37,-0.2494,-0.0357,0.2137,0.123163,28.686,-437.776286,-437.768636,-437.767692,-437.808852,9
78635,OC1C2C3C1C2N3C=O,5.0462,71.09,-0.2326,0.019,0.2516,0.123805,28.375,-437.801508,-437.794069,-437.793125,-437.833632,9
78636,CC12CC=C3C1C2C3O,1.9727,82.63,-0.2162,-0.0352,0.181,0.158764,31.882,-385.792178,-385.78438,-385.783435,-385.823803,9
78637,CC12CN=C3C(O)C1N23,2.5337,73.19,-0.2506,-0.0495,0.2011,0.136309,29.269,-417.914135,-417.906836,-417.905892,-417.945465,9
78638,CC1C2C3C1=CCC23C,0.996,90.19,-0.2044,-0.0272,0.1772,0.182005,33.339,-349.86378,-349.855611,-349.854667,-349.895691,9
78639,CC1C2C3C1=CCC23O,0.6286,82.83,-0.2102,-0.0301,0.1801,0.158443,32.082,-385.787285,-385.77945,-385.778505,-385.818884,9
78640,CC1N2C3C1=CCC23C,0.7081,87.07,-0.2043,-0.0328,0.1714,0.170086,32.773,-365.902707,-365.894562,-365.893618,-365.934637,9
78641,CN1C2C3C1=NCC23N,3.0665,78.83,-0.2186,-0.049,0.1696,0.146788,31.718,-397.975312,-397.967472,-397.966528,-398.006906,9
78642,CN1C2C3C1=NCC23O,4.023,75.03,-0.2261,-0.0524,0.1738,0.133565,31.252,-417.851959,-417.844025,-417.843081,-417.88387,9
78643,OC1C2C3C1=CCC23O,2.2425,75.39,-0.222,-0.0382,0.1839,0.135182,30.623,-421.715302,-421.707844,-421.7069,-421.746603,9
78644,CC12C3C(O)C(N13)C2=O,2.9481,69.1,-0.2449,-0.0111,0.2338,0.123324,30.092,-437.845597,-437.837551,-437.836607,-437.878088,9
78645,CC12C3C1C(C3O)C2=O,3.5702,72.58,-0.2365,0.0051,0.2416,0.135018,30.942,-421.795893,-421.787854,-421.78691,-421.828215,9
78646,CC1C2C3C1C(=O)C23C,3.4114,79.96,-0.2309,0.0134,0.2443,0.15845,32.225,-385.872339,-385.863982,-385.863038,-385.904913,9
78647,CC1C2C3C1C(=O)C23O,3.6248,72.59,-0.2309,0.0059,0.2368,0.134739,31.078,-421.790412,-421.78239,-421.781446,-421.822593,9
78648,CC1C2C3N1C(=N)C23O,1.9778,74.17,-0.2397,0.018,0.2577,0.13554,30.902,-417.933182,-417.92531,-417.924366,-417.965145,9
78649,CC1C2C3N1C(=O)C23C,4.2324,76.26,-0.2392,0.0053,0.2446,0.146775,31.338,-401.911393,-401.90317,-401.902225,-401.943909,9
78650,CC1C2C3N1C(=O)C23O,3.1751,69.04,-0.2446,-0.0012,0.2434,0.123213,30.044,-437.831524,-437.823737,-437.822793,-437.863547,9
78651,CC1C2C3N1C3(C)C2=O,2.3161,76.5,-0.2315,-0.0028,0.2287,0.146558,31.439,-401.911221,-401.902986,-401.902042,-401.943704,9
78652,CC1C2N3C1C(=O)C23C,2.9932,76.57,-0.2431,-0.0092,0.2338,0.146935,31.283,-401.919936,-401.911686,-401.910742,-401.952491,9
78653,CN1C2C3C1C(=O)C23C,2.7793,75.91,-0.2091,0.0061,0.2152,0.146494,31.452,-401.900633,-401.89239,-401.891446,-401.933131,9
78654,CN1C2C3C1C(=O)C23O,1.783,68.85,-0.2145,0.0022,0.2167,0.123062,30.107,-437.821445,-437.813685,-437.812741,-437.853353,9
78655,OC1C2C3C1C(=O)C23O,2.4876,65.53,-0.2367,-0.0007,0.236,0.111115,29.89,-457.713133,-457.70534,-457.704396,-457.745163,9
78656,CC12C3C(O)C(C1O)N23,2.0037,70.85,-0.2539,0.0471,0.301,0.148072,31.487,-439.03154,-439.023589,-439.022645,-439.063494,9
78657,CC12C3C1C(C3O)C2O,2.3455,74.99,-0.2365,0.0736,0.3101,0.158586,33.241,-422.973341,-422.964917,-422.963973,-423.005707,9
78658,CC1C2C(O)C3N2C13C,2.2952,77.81,-0.2471,0.0549,0.302,0.170445,33.768,-403.09758,-403.088765,-403.087821,-403.130653,9
78659,CC1C2C3C(C2O)C13C,1.9171,81.94,-0.2396,0.0828,0.3223,0.181995,34.567,-387.044257,-387.035554,-387.03461,-387.076858,9
78660,CC1C2C3C(C2O)C13O,1.009,74.41,-0.2402,0.0714,0.3115,0.158422,33.373,-422.966342,-422.95797,-422.957026,-422.998619,9
78661,CC1C2C3C(N2C)C13C,0.8425,86.32,-0.1953,0.0866,0.2819,0.193263,35.232,-367.14463,-367.135542,-367.134598,-367.17786,9
78662,CC1C2C3C1C(C)C23C,0.273,89.67,-0.2375,0.0969,0.3344,0.205313,35.862,-351.119996,-351.110965,-351.11002,-351.152873,9
78663,CC1C2C3C1C(C)C23O,1.1584,81.98,-0.2367,0.0772,0.3139,0.181753,34.683,-387.041921,-387.033212,-387.032268,-387.074489,9
78664,CC1C2C3C1C(O)C23C,1.2497,82.65,-0.2395,0.0796,0.3191,0.181948,34.542,-387.049474,-387.040723,-387.039779,-387.08211,9
78665,CC1C2C3C1C(O)C23O,1.2212,74.93,-0.2409,0.075,0.3159,0.158389,33.344,-422.971208,-422.962812,-422.961868,-423.003472,9
78666,CC1C2C3N1C(C)C23C,1.6744,86.11,-0.2164,0.0915,0.308,0.193592,35.126,-367.151175,-367.142266,-367.141322,-367.183952,9
78667,CC1C2C3N1C(C)C23O,2.1456,78.62,-0.2159,0.0708,0.2867,0.169994,33.933,-403.072472,-403.063889,-403.062944,-403.104947,9
78668,CC1C2C3N1C3(C)C2C,1.5604,86.0,-0.2296,0.0891,0.3187,0.193577,35.067,-367.162676,-367.153748,-367.152804,-367.195508,9
78669,CC1C2C3N1C3(C)C2O,2.6751,79.02,-0.2317,0.0707,0.3024,0.17017,33.735,-403.091534,-403.082899,-403.081954,-403.124102,9
78670,CC1C2N3C1C(C)C23C,1.7043,85.66,-0.2342,0.0866,0.3207,0.19396,34.903,-367.172349,-367.163407,-367.162463,-367.205245,9
78671,CC1C2N3C1C(O)C23C,1.5247,78.8,-0.2406,0.0653,0.3059,0.170455,33.658,-403.099692,-403.090998,-403.090054,-403.132397,9
78672,CN1C2C3C1C(O)C23C,1.4223,79.19,-0.1956,0.0728,0.2684,0.169957,33.887,-403.077356,-403.068642,-403.067698,-403.11002,9
78673,CN1C2C3C1C(O)C23O,1.289,71.35,-0.1936,0.0682,0.2617,0.14648,32.657,-438.998068,-438.989733,-438.988789,-439.030313,9
78674,OC1C2C3C1C(O)C23O,2.4153,67.69,-0.2389,0.071,0.3099,0.134836,32.163,-458.893255,-458.885092,-458.884148,-458.92535,9
78675,CC12C3C(O)C1C3C2=O,3.8059,73.24,-0.2364,0.0116,0.248,0.134972,30.659,-421.773806,-421.765829,-421.764884,-421.806032,9
78676,CC1C2C3C1C2(C)C3=O,3.3295,80.55,-0.2346,0.0119,0.2466,0.158456,31.907,-385.8474,-385.839138,-385.838193,-385.87991,9
78677,CC1C2C3C1C2(O)C3=O,2.498,73.15,-0.2372,0.0034,0.2406,0.134827,30.76,-421.771756,-421.763743,-421.762798,-421.804077,9
78678,CC1C2C3N1C2(C)C3=O,3.5244,77.47,-0.2445,-0.0101,0.2344,0.146302,31.408,-401.875081,-401.866854,-401.86591,-401.907572,9
78679,CN1C2C3C1C2(C)C3=O,2.8261,76.79,-0.2135,0.0051,0.2186,0.145867,31.567,-401.868074,-401.859627,-401.858683,-401.901395,9
78680,CN1C2C3C1C2(O)C3=O,1.3101,69.48,-0.2183,-0.0061,0.2122,0.122438,30.276,-437.795293,-437.78728,-437.786336,-437.827674,9
78681,OC1C2C3C1C2(O)C3=O,3.1339,66.01,-0.2412,0.003,0.2442,0.111192,29.593,-457.697669,-457.68984,-457.688896,-457.72993,9
78682,CC1(C)C2C3C(O)C2C13,1.6679,82.48,-0.2505,0.0719,0.3224,0.181525,34.265,-387.017604,-387.009091,-387.008146,-387.049968,9
78683,CC1(C)C2C3C(O)C2N13,2.2506,79.08,-0.2348,0.0778,0.3126,0.170069,33.251,-403.053889,-403.045583,-403.044639,-403.086149,9
78684,CC1(O)C2C3C(O)C2C13,2.3021,75.33,-0.25,0.0696,0.3196,0.157941,33.078,-422.947534,-422.939284,-422.938339,-422.979671,9
78685,CC1C2C3C1C2C3(C)C,0.0089,90.39,-0.2771,0.0888,0.3659,0.204789,35.579,-351.091595,-351.082754,-351.08181,-351.124242,9
78686,CC1C2C3C1C2C3(C)O,1.3228,83.11,-0.251,0.0765,0.3275,0.181241,34.38,-387.021308,-387.012741,-387.011797,-387.053713,9
78687,CC1C2C3C1N2C3(C)C,1.5694,86.86,-0.2235,0.0804,0.3039,0.193057,34.911,-367.126315,-367.117517,-367.116573,-367.159008,9
78688,CC1C2C3N1C2C3(C)C,1.5171,87.07,-0.2239,0.0842,0.3082,0.193099,34.848,-367.126235,-367.117498,-367.116553,-367.158785,9
78689,CC1C2C3N1C2C3(C)O,2.1968,79.43,-0.2366,0.08,0.3167,0.170009,33.204,-403.057817,-403.049539,-403.048595,-403.090003,9
78690,CN1C2C3C1C2C3(C)C,1.1842,86.79,-0.2081,0.0803,0.2884,0.192737,34.9,-367.118227,-367.109515,-367.10857,-367.150731,9
78691,CN1C2C3C1C2C3(C)O,1.4828,79.55,-0.2094,0.0715,0.2809,0.169212,33.685,-403.047478,-403.039048,-403.038104,-403.079737,9
78692,CC1C2C3C1C2C31CC1,0.2186,88.36,-0.2541,0.0966,0.3507,0.182743,31.823,-349.862299,-349.854536,-349.853592,-349.894138,9
78693,CC1C2C3C1C2C31CO1,1.9137,80.52,-0.2538,0.0938,0.3476,0.159059,30.054,-385.78962,-385.782162,-385.781218,-385.821261,9
78694,CC1C2C3C1N2C31CC1,1.6727,84.76,-0.232,0.0809,0.3129,0.170888,31.157,-365.897142,-365.889464,-365.88852,-365.928892,9
78695,CC1C2C3N1C2C31CC1,1.5647,85.1,-0.2223,0.0878,0.3102,0.171008,31.121,-365.894369,-365.886693,-365.885749,-365.926138,9
78696,CC1C2C3N1C2C31CN1,2.668,81.32,-0.2255,0.08,0.3055,0.159827,30.182,-381.935807,-381.928312,-381.927368,-381.967437,9
78697,CC1C2C3N1C2C31CO1,3.269,77.34,-0.2322,0.0743,0.3065,0.1471,29.417,-401.818561,-401.811169,-401.810225,-401.850151,9
78698,CN1C2C3C1C2C31CC1,1.0339,84.75,-0.2101,0.0916,0.3017,0.170745,31.114,-365.888557,-365.880944,-365.88,-365.920222,9
78699,CN1C2C3C1C2C31CN1,0.8324,80.91,-0.2129,0.0824,0.2953,0.159661,30.16,-381.930914,-381.923485,-381.92254,-381.96244,9
78700,CN1C2C3C1C2C31CO1,1.7607,76.91,-0.2175,0.087,0.3046,0.147031,29.36,-401.814884,-401.807582,-401.806637,-401.846336,9
78701,OC1C2C3C1C2C31CC1,1.4481,80.36,-0.2478,0.0705,0.3183,0.159456,30.524,-385.788199,-385.780758,-385.779814,-385.819754,9
78702,OC1C2C3C1C2C31CN1,2.0268,77.0,-0.2356,0.0751,0.3108,0.148262,29.568,-401.831039,-401.823742,-401.822798,-401.862513,9
78703,OC1C2C3C1C2C31CO1,2.9716,73.08,-0.2556,0.0749,0.3305,0.135622,28.77,-421.715355,-421.708177,-421.707233,-421.746767,9
78704,OC1C2C3C1N2C31CC1,1.3859,77.23,-0.2362,0.0624,0.2986,0.147405,29.906,-401.820651,-401.813248,-401.812304,-401.852175,9
78705,CC12C=CC3C(O)C1N23,1.4711,75.63,-0.2123,0.0051,0.2174,0.14824,30.604,-401.907329,-401.899715,-401.898771,-401.938886,9
78706,CC12C=CC3C1C2C3O,0.9801,79.69,-0.2166,0.0151,0.2317,0.159742,31.473,-385.858039,-385.850364,-385.84942,-385.889547,9
78707,CC1C2C3C1C=CC23C,0.3556,87.1,-0.2148,0.0206,0.2355,0.183296,32.675,-349.935563,-349.927638,-349.926694,-349.967259,9
78708,CC1C2C3C1C=CC23O,1.4347,79.34,-0.2185,0.0166,0.2351,0.159625,31.542,-385.856834,-385.84922,-385.848276,-385.888225,9
78709,CC1C2N3C1C=CC23C,1.6074,83.08,-0.2088,0.0064,0.2152,0.171706,31.829,-365.982073,-365.974228,-365.973284,-366.013772,9
78710,CN1C2C3C1C=CC23C,0.6357,84.11,-0.1996,0.0108,0.2104,0.17123,32.064,-365.969148,-365.96127,-365.960326,-366.000833,9
78711,OC1C2C3C1C=CC23O,1.8738,72.05,-0.2207,0.011,0.2317,0.136089,30.31,-421.779156,-421.771806,-421.770862,-421.810344,9
78712,CC1C2C3C1CC23C#C,0.9962,88.02,-0.2301,0.0424,0.2725,0.158838,32.327,-348.677283,-348.669267,-348.668323,-348.709344,9
78713,CC1C2C3C1CC23C#N,4.6441,81.84,-0.2676,0.0216,0.2891,0.148812,30.054,-364.784993,-364.777376,-364.776432,-364.816871,9
78714,CC1C2C3C1NC23C#N,4.6597,78.17,-0.2382,0.006,0.2442,0.137204,29.43,-380.81265,-380.805142,-380.804198,-380.844456,9
78715,CC1C2C3C1OC23C#C,2.0457,80.43,-0.2267,0.0165,0.2433,0.134412,30.922,-384.587843,-384.580044,-384.5791,-384.619792,9
78716,CC1C2C3C1OC23C#N,5.0629,74.35,-0.2543,-0.0066,0.2477,0.124188,28.781,-400.691749,-400.684321,-400.683377,-400.723525,9
78717,CC1C2C3N1CC23C#C,1.1021,84.51,-0.2255,0.0338,0.2592,0.147103,31.507,-364.706621,-364.698722,-364.697777,-364.738618,9
78718,CC1C2C3N1CC23C#N,3.5214,78.47,-0.2494,0.012,0.2614,0.136987,29.29,-380.813047,-380.805535,-380.804591,-380.844863,9
78719,CC1C2CC3(C#C)C2N13,1.9947,83.71,-0.2341,0.034,0.268,0.147133,31.443,-364.714746,-364.706862,-364.705918,-364.746796,9
78720,CC1C2CC3(C#N)C2N13,5.3499,77.66,-0.2625,0.0123,0.2748,0.13697,29.272,-380.820616,-380.813109,-380.812165,-380.852484,9
78721,CC1C2N3C1CC23C#C,1.8637,84.01,-0.2388,0.0234,0.2622,0.14735,31.337,-364.724694,-364.71679,-364.715846,-364.756719,9
78722,CC1C2N3C1CC23C#N,4.9976,77.91,-0.2675,0.0011,0.2687,0.137156,29.192,-380.829846,-380.82231,-380.821366,-380.861698,9
78723,CN1C2C3C1CC23C#C,0.603,84.95,-0.2053,0.0396,0.245,0.146965,31.603,-364.708086,-364.700175,-364.699231,-364.740133,9
78724,CN1C2C3C1CC23C#N,4.2128,78.93,-0.2286,0.0192,0.2477,0.136919,29.34,-380.815678,-380.808162,-380.807218,-380.847545,9
78725,OC1C2C3C1CC23C#C,1.2934,79.99,-0.2383,0.035,0.2733,0.135376,31.06,-384.600411,-384.592692,-384.591748,-384.632242,9
78726,OC1C2C3C1CC23C#N,5.0043,74.27,-0.2674,0.019,0.2864,0.125211,28.841,-400.706417,-400.69905,-400.698106,-400.7381,9
78727,OC1C2C3C1NC23C#N,4.6863,70.57,-0.2425,0.0024,0.245,0.113647,28.192,-416.733893,-416.72665,-416.725706,-416.765486,9
78728,OC1C2C3C1OC23C#C,1.0878,72.7,-0.2298,0.0126,0.2424,0.110909,29.641,-420.508884,-420.501361,-420.500417,-420.540614,9
78729,OC1C2C3C1OC23C#N,4.7998,66.77,-0.2556,-0.0109,0.2447,0.100645,27.517,-436.612174,-436.605018,-436.604074,-436.64373,9
78730,OC1C2N3C1CC23C#C,1.2346,76.04,-0.2479,0.0159,0.2638,0.123959,29.975,-400.647248,-400.639696,-400.638752,-400.678987,9
78731,OC1C2N3C1CC23C#N,3.4761,70.16,-0.2741,-0.0068,0.2673,0.113675,27.886,-416.751354,-416.744156,-416.743212,-416.782929,9
78732,CC1C2C3C1CC23C=O,3.5064,81.86,-0.2424,-0.016,0.2264,0.159173,30.925,-385.857463,-385.849525,-385.848581,-385.8898,9
78733,CC1C2C3C1OC23C=O,4.716,74.74,-0.2438,-0.0262,0.2176,0.134614,29.621,-421.766762,-421.759032,-421.758087,-421.798979,9
78734,CC1C2C3N1CC23C=O,3.0392,78.36,-0.2361,-0.0251,0.211,0.147368,30.174,-401.885081,-401.877243,-401.876298,-401.91737,9
78735,CC1C2CC3(C=O)C2N13,3.4713,77.24,-0.2487,-0.0274,0.2213,0.147332,30.204,-401.895793,-401.887916,-401.886972,-401.92823,9
78736,CC1C2N3C1CC23C=O,3.3535,77.59,-0.2488,-0.0308,0.218,0.14754,30.096,-401.90406,-401.896179,-401.895235,-401.936431,9
78737,CN1C2C3C1CC23C=O,2.8894,79.18,-0.221,-0.0163,0.2047,0.147224,30.269,-401.887636,-401.879774,-401.87883,-401.920009,9
78738,OC1C2C3C1CC23C=O,2.6884,74.01,-0.2486,-0.0236,0.225,0.13569,29.683,-421.7802,-421.772559,-421.771615,-421.812293,9
78739,OC1C2C3C1NC23C=O,3.3263,70.79,-0.2296,-0.0261,0.2035,0.124055,29.057,-437.809361,-437.801817,-437.800873,-437.841376,9
78740,OC1C2C3C1OC23C=O,3.8924,67.08,-0.2449,-0.0295,0.2154,0.111109,28.351,-457.687682,-457.680229,-457.679285,-457.719665,9
78741,OC1C2N3C1CC23C=O,1.6829,69.79,-0.2551,-0.0385,0.2166,0.124078,28.791,-437.826281,-437.818734,-437.81779,-437.858384,9
78742,CC12CCC3C(O)C1N23,1.5749,77.66,-0.2334,0.0625,0.2958,0.172473,31.905,-403.125902,-403.117951,-403.117006,-403.157803,9
78743,CC12CCC3C1C2C3O,1.8006,81.42,-0.2421,0.0894,0.3315,0.183962,32.754,-387.075815,-387.067797,-387.066853,-387.107737,9
78744,CC12COC3C1C2C3O,0.6081,74.35,-0.2294,0.0772,0.3066,0.159848,31.268,-422.993932,-422.986099,-422.985154,-423.025757,9
78745,CC12OCC3C1C2C3O,1.3554,74.69,-0.227,0.0761,0.3031,0.159579,31.332,-422.994847,-422.987037,-422.986093,-423.026636,9
78746,CC1C2C3C1CCC23C,0.1536,89.01,-0.2449,0.0974,0.3424,0.207432,33.962,-351.15184,-351.143559,-351.142615,-351.183933,9
78747,CC1C2C3C1CCC23O,1.215,81.38,-0.2435,0.0774,0.321,0.183779,32.853,-387.073554,-387.065558,-387.064614,-387.105387,9
78748,CC1C2C3C1COC23C,1.4136,81.93,-0.2215,0.0985,0.32,0.183195,32.494,-387.072441,-387.0644,-387.063455,-387.104395,9
78749,CC1C2C3C1OCC23C,1.6497,81.67,-0.2329,0.0936,0.3264,0.183425,32.461,-387.071462,-387.063382,-387.062438,-387.103474,9
78750,CC1C2C3C1OCC23O,1.0559,74.18,-0.2343,0.0676,0.3019,0.159755,31.291,-422.991518,-422.983791,-422.982846,-423.02317,9
78751,CC1C2OCC3(C)C2N13,0.5577,77.8,-0.2257,0.0849,0.3106,0.171538,31.808,-403.109633,-403.101576,-403.100631,-403.141752,9
78752,CN1C2C3C1CCC23C,0.9696,86.07,-0.1959,0.0974,0.2933,0.195395,33.256,-367.178268,-367.170099,-367.169155,-367.210274,9
78753,CN1C2C3C1COC23C,2.1163,79.0,-0.2013,0.0888,0.2901,0.171167,31.736,-403.095034,-403.087141,-403.086197,-403.126835,9
78754,OC1C2C3C1CCC23O,0.8872,73.93,-0.2426,0.0716,0.3142,0.160342,31.611,-422.99757,-422.98985,-422.988906,-423.029221,9
78755,OC1C2C3C1OCC23O,1.4218,66.93,-0.2334,0.06,0.2934,0.13611,30.166,-458.913432,-458.905887,-458.904943,-458.944987,9
78756,CC12CC3(C)C(O)C1N23,1.8218,78.53,-0.2461,0.0662,0.3123,0.170071,34.158,-403.10753,-403.098804,-403.09786,-403.140161,9
78757,CC12CC3(C)C1C2C3O,1.769,82.64,-0.2393,0.0789,0.3182,0.181559,34.987,-387.050288,-387.041532,-387.040588,-387.082789,9
78758,CC12CC3(O)C(C13)C2O,0.906,74.76,-0.2492,0.0691,0.3182,0.157948,33.911,-422.975963,-422.967453,-422.966509,-423.008293,9
78759,CC12CC3(O)C1C2C3O,3.019,75.23,-0.2423,0.0668,0.3091,0.157949,33.842,-422.97425,-422.965745,-422.964801,-423.006537,9
78760,CC12OC3(C)C1C2C3O,0.5409,75.28,-0.2211,0.0682,0.2893,0.157078,33.793,-422.968821,-422.96019,-422.959246,-423.001307,9
78761,CC1C2C3C2(C)CC13C,0.2286,89.9,-0.2354,0.0917,0.3271,0.204816,36.393,-351.124598,-351.115452,-351.114508,-351.157536,9
78762,CC1C2C3C2(C)CC13O,1.132,82.37,-0.2322,0.074,0.3062,0.181037,35.365,-387.049601,-387.040594,-387.03965,-387.082539,9
78763,CC1C2C3C2(C)OC13C,1.448,82.44,-0.2223,0.0896,0.3119,0.180501,35.095,-387.04855,-387.039609,-387.038665,-387.081353,9
78764,CC1C2C3C2(O)CC13C,1.1908,82.14,-0.2384,0.0824,0.3208,0.181274,35.207,-387.046138,-387.037337,-387.036393,-387.078724,9
78765,CC1C2C3C2(O)CC13O,2.3262,74.72,-0.2392,0.0699,0.3091,0.157432,34.2,-422.97068,-422.962001,-422.961057,-423.003306,9
78766,CC1C2N3C2(C)CC13C,1.6307,85.96,-0.234,0.0843,0.3184,0.193421,35.466,-367.179761,-367.170715,-367.169771,-367.212684,9
78767,CC1N2C3C2(C)CC13C,1.6174,86.1,-0.226,0.0865,0.3125,0.1932,35.539,-367.167202,-367.158173,-367.157229,-367.200079,9
78768,CC1N2C3C2(C)CC13O,2.2445,78.76,-0.2299,0.0683,0.2983,0.169724,34.285,-403.093442,-403.084757,-403.083813,-403.12598,9
78769,CN1C2C3C2(C)CC13C,0.7738,86.71,-0.1993,0.0916,0.2909,0.192935,35.61,-367.156853,-367.147847,-367.146903,-367.189647,9
78770,OC1C2C3C2(O)CC13O,0.7598,67.69,-0.2418,0.0715,0.3133,0.134606,32.5,-458.901777,-458.893704,-458.89276,-458.933632,9
78771,CC1(C)C2C3C(C2O)N13,1.21,77.58,-0.2308,0.0677,0.2985,0.170111,33.657,-403.080201,-403.071823,-403.070878,-403.112354,9
78772,CC1(C)C2C3C(O)C1N23,1.5277,77.86,-0.2465,0.0597,0.3061,0.170637,33.494,-403.090963,-403.082504,-403.081559,-403.123259,9
78773,CC1(C)C2C3C2C1C3O,1.7821,81.28,-0.2418,0.0811,0.3229,0.182032,34.393,-387.039844,-387.031422,-387.030478,-387.07196,9
78774,CC1(O)C2C3C(O)C1N23,2.6456,70.8,-0.245,0.0565,0.3015,0.14674,32.446,-439.015785,-439.007552,-439.006608,-439.047884,9
78775,CC1(O)C2C3C2C1C3O,0.6569,74.14,-0.24,0.0714,0.3114,0.158268,33.305,-422.966595,-422.958389,-422.957445,-422.998556,9
78776,CC1C2C3C(N13)C2(C)C,1.6938,84.96,-0.2329,0.0816,0.3145,0.193433,35.036,-367.148115,-367.139184,-367.138239,-367.181402,9
78777,CC1C2C3C(N13)C2(C)O,2.9832,77.95,-0.2336,0.0666,0.3002,0.170082,33.698,-403.084289,-403.075888,-403.074944,-403.11644,9
78778,CC1C2C3C1C(C)(C)N23,1.6097,85.17,-0.2312,0.0885,0.3197,0.193619,34.881,-367.15741,-367.148738,-367.147794,-367.189807,9
78779,CC1C2C3C2C(C)(C)C13,0.2683,88.79,-0.2446,0.0882,0.3329,0.205325,35.806,-351.108918,-351.100009,-351.099065,-351.141766,9
78780,CC1C2C3C2C(C)(O)C13,1.4601,81.73,-0.2449,0.0749,0.3198,0.181881,34.524,-387.045489,-387.037,-387.036056,-387.077665,9
78781,CC1C2C3N2C1C3(C)C,1.6963,84.86,-0.2383,0.0731,0.3114,0.194063,34.777,-367.160231,-367.151416,-367.150471,-367.193077,9
78782,CC1C2C3N2C1C3(C)O,1.5827,77.94,-0.2448,0.0643,0.3091,0.170514,33.548,-403.095234,-403.086801,-403.085857,-403.127471,9
78783,CN1C2C3C2C(C)(C)C13,0.6219,85.7,-0.196,0.0838,0.2798,0.193079,35.168,-367.13892,-367.130073,-367.129129,-367.171713,9
78784,CC12C(O)C3C(N13)C2=O,4.0035,68.8,-0.2443,-0.0103,0.234,0.12316,30.201,-437.845944,-437.837884,-437.83694,-437.878353,9
78785,CC12C3C(C1O)N3C2=O,4.0349,68.07,-0.2432,0.0028,0.246,0.123036,30.263,-437.840298,-437.832288,-437.831344,-437.872581,9
78786,CC12C3C(C3C1=O)C2O,3.4734,72.02,-0.2359,0.0042,0.2401,0.135001,30.939,-421.797163,-421.789181,-421.788237,-421.829354,9
78787,CC1C2C3C2C1(C)C3=O,3.3394,78.66,-0.23,0.0121,0.2421,0.158273,32.383,-385.873583,-385.865202,-385.864258,-385.906151,9
78788,CC1C2C3C2C1(O)C3=O,2.7128,71.54,-0.2413,0.0049,0.2462,0.135091,30.813,-421.800604,-421.792755,-421.791811,-421.832561,9
78789,CC1C2C3N2C(=N)C13O,1.6575,72.77,-0.2554,0.0165,0.272,0.135717,30.81,-417.94754,-417.939673,-417.938729,-417.979494,9
78790,CC1C2C3N2C(=O)C13C,4.2631,74.55,-0.2418,0.0064,0.2482,0.146621,31.483,-401.918829,-401.910583,-401.909639,-401.951296,9
78791,CC1C2C3N2C(=O)C13O,2.9937,67.58,-0.2499,-0.0012,0.2487,0.123285,30.024,-437.844582,-437.836784,-437.83584,-437.876585,9
78792,CC1C2C3N2C1(C)C3=O,2.9521,75.36,-0.2427,-0.0108,0.2319,0.146759,31.422,-401.921526,-401.913243,-401.912298,-401.954092,9
78793,CC1N2C3C2C1(C)C3=O,2.3761,75.01,-0.2296,-0.004,0.2256,0.14647,31.516,-401.909843,-401.901588,-401.900644,-401.942313,9
78794,CC1N2C3C2C1(O)C3=O,1.1476,68.17,-0.2392,-0.0116,0.2276,0.12324,29.929,-437.836736,-437.828997,-437.828053,-437.868642,9
78795,CN1C2C3C2C1(C)C3=O,2.6317,75.38,-0.2104,0.006,0.2164,0.146307,31.627,-401.903355,-401.895153,-401.894208,-401.935681,9
78796,NC12C3C(C1O)N3C2=O,4.2597,64.73,-0.2466,0.0017,0.2483,0.112142,29.995,-453.886857,-453.879051,-453.878106,-453.918793,9
78797,NC1C2C3N2C(=N)C13O,0.9931,69.26,-0.2366,0.0108,0.2474,0.124997,30.355,-433.994042,-433.986317,-433.985373,-434.025864,9
78798,OC1C2C3C2C1(O)C3=O,2.5689,64.47,-0.2438,0.0029,0.2467,0.111711,29.437,-457.72662,-457.719056,-457.718112,-457.758368,9
78799,OC1C2C3N2C(=N)C13O,1.9376,65.73,-0.2546,0.0148,0.2694,0.112135,29.522,-453.872734,-453.865121,-453.864177,-453.904505,9
78800,OC1C2C3N2C(=O)C13O,3.699,60.62,-0.2515,-0.0035,0.2479,0.099774,28.704,-473.769612,-473.762093,-473.761149,-473.801391,9
78801,CC12C(O)C3C(C1O)N23,2.7341,70.52,-0.2544,0.0476,0.302,0.147691,31.778,-439.0315,-439.023444,-439.0225,-439.063492,9
78802,CC12C3C(C3C1O)C2O,2.1175,74.03,-0.2428,0.0712,0.314,0.158643,33.265,-422.974839,-422.966485,-422.965541,-423.00707,9
78803,CC1C2C3C(C)C1(C)N23,1.725,84.98,-0.2371,0.0729,0.31,0.193635,35.187,-367.168363,-367.159212,-367.158268,-367.201721,9
78804,CC1C2C3C(O)C1(C)N23,1.4934,78.11,-0.2452,0.0616,0.3068,0.170348,33.842,-403.098656,-403.089908,-403.088964,-403.13135,9
78805,CC1C2C3C2C1(C)C3C,0.207,88.81,-0.2399,0.0886,0.3285,0.205332,35.904,-351.119602,-351.110659,-351.109715,-351.152282,9
78806,CC1C2C3C2C1(C)C3O,1.6911,81.43,-0.2399,0.0823,0.3222,0.181914,34.62,-387.045352,-387.036685,-387.035741,-387.077844,9
78807,CC1C2C3C2C1(O)C3C,1.3258,81.5,-0.2441,0.0716,0.3157,0.181894,34.617,-387.047567,-387.038954,-387.03801,-387.079953,9
78808,CC1C2C3C2C1(O)C3O,1.7399,74.14,-0.2485,0.0708,0.3193,0.158904,32.806,-422.97504,-422.966935,-422.965991,-423.007025,9
78809,CC1C2C3N2C(C)C13C,1.8451,84.96,-0.2294,0.0771,0.3065,0.193253,35.325,-367.154513,-367.145306,-367.144361,-367.188186,9
78810,CC1C2C3N2C(C)C13O,2.367,77.82,-0.232,0.0623,0.2943,0.169871,33.983,-403.081357,-403.072509,-403.071565,-403.114781,9
78811,CC1N2C3C2C1(C)C3O,1.2406,77.65,-0.2289,0.0662,0.2951,0.170164,33.787,-403.083922,-403.075342,-403.074398,-403.116399,9
78812,CC1N2C3C2C1(O)C3O,1.1299,70.65,-0.2372,0.0553,0.2925,0.147137,31.961,-439.01311,-439.005088,-439.004144,-439.045085,9
78813,OC1C2C3C2C1(O)C3O,1.5247,66.98,-0.2443,0.068,0.3123,0.135635,31.381,-458.903685,-458.89592,-458.894976,-458.935349,9
78814,CC1C2C3C(C#C)C1N23,1.3529,80.3,-0.2497,0.036,0.2857,0.147862,30.857,-364.717989,-364.710175,-364.709231,-364.750038,9
78815,CC1C2C3C(C#N)C1N23,2.42,74.93,-0.2672,0.0146,0.2819,0.137581,28.793,-380.825726,-380.818265,-380.81732,-380.857613,9
78816,CC1C2C3C(C2C#C)N13,1.1978,81.49,-0.2354,0.0488,0.2843,0.147238,31.134,-364.709219,-364.701352,-364.700408,-364.741329,9
78817,CC1C2C3C(C2C#N)N13,3.3646,76.04,-0.2576,0.0284,0.286,0.136988,29.005,-380.817068,-380.809577,-380.808633,-380.848987,9
78818,CC1C2C3C1C(C#C)N23,1.9054,80.96,-0.2378,0.0277,0.2654,0.147325,30.977,-364.7088,-364.701011,-364.700067,-364.740786,9
78819,CC1C2C3C1C(C#N)N23,4.4973,75.45,-0.2604,0.0063,0.2666,0.137012,28.933,-380.815336,-380.807894,-380.80695,-380.847167,9
78820,CC1C2C3C2C1C3C#C,0.9682,85.11,-0.2445,0.0572,0.3017,0.158949,32.01,-348.669647,-348.661649,-348.660704,-348.701861,9
78821,CC1C2C3C2C1C3C#N,4.4179,79.53,-0.2698,0.0376,0.3074,0.148762,29.852,-364.77873,-364.77111,-364.770166,-364.810757,9
78822,CC1C2C3C2N1C3C#C,1.9229,81.79,-0.2297,0.0412,0.2709,0.147013,31.276,-364.696639,-364.68876,-364.687816,-364.728745,9
78823,CC1C2C3C2N1C3C#N,5.1365,76.17,-0.2507,0.0204,0.2711,0.136754,29.17,-380.804001,-380.796499,-380.795555,-380.835902,9
78824,CN1C2C3C2C1C3C#C,0.6601,82.35,-0.2086,0.0544,0.263,0.146983,31.211,-364.699976,-364.69213,-364.691185,-364.732024,9
78825,CN1C2C3C2C1C3C#N,4.0292,76.89,-0.2282,0.0348,0.263,0.136774,29.067,-380.808706,-380.80123,-380.800286,-380.840579,9
78826,OC1C2C3C(C#C)C1N23,1.7781,72.89,-0.2615,0.0237,0.2852,0.124738,29.188,-400.649489,-400.642184,-400.64124,-400.680995,9
78827,OC1C2C3C(C#N)C1N23,3.1676,68.06,-0.2741,0.0181,0.2922,0.11391,27.527,-416.751938,-416.744736,-416.743792,-416.7836,9
78828,OC1C2C3C1C(C#C)N23,2.368,73.66,-0.2369,0.0223,0.2592,0.123726,29.786,-400.629779,-400.622232,-400.621288,-400.661585,9
78829,OC1C2C3C1C(C#N)N23,3.8433,68.29,-0.2584,0.0007,0.2591,0.113372,27.753,-416.735884,-416.728679,-416.727735,-416.76754,9
78830,OC1C2C3C2C1C3C#C,1.6593,77.86,-0.2414,0.056,0.2974,0.135608,30.64,-384.59897,-384.591304,-384.59036,-384.630867,9
78831,OC1C2C3C2C1C3C#N,4.5179,72.41,-0.2686,0.0365,0.3051,0.125462,28.439,-400.708054,-400.700791,-400.699847,-400.739736,9
78832,CC1C2C3C(C2C=O)N13,2.2937,76.55,-0.2503,-0.0238,0.2265,0.147445,29.86,-401.888701,-401.880918,-401.879974,-401.921151,9
78833,CC1C2C3C(C=O)C1N23,1.6754,74.63,-0.2428,-0.0301,0.2128,0.147624,29.737,-401.894084,-401.886219,-401.885275,-401.926638,9
78834,CC1C2C3C1C(C=O)N23,3.5883,75.2,-0.2461,-0.0279,0.2182,0.147101,29.831,-401.88392,-401.876101,-401.875157,-401.916394,9
78835,CC1C2C3C2C1C3C=O,3.3451,79.8,-0.2385,-0.0153,0.2232,0.159163,30.75,-385.849316,-385.841385,-385.840441,-385.881905,9
78836,CC1C2C3C2N(C=O)C13,4.081,76.6,-0.2272,0.0253,0.2525,0.14783,29.827,-401.907349,-401.899624,-401.89868,-401.939603,9
78837,CC1C2C3C2N1C3C=O,3.7388,75.97,-0.2352,-0.0231,0.2121,0.147098,30.133,-401.876524,-401.86865,-401.867705,-401.909182,9
78838,CN1C2C3C2C1C3C=O,2.8893,77.79,-0.2229,-0.0173,0.2056,0.147211,29.964,-401.879912,-401.872145,-401.871201,-401.912283,9
78839,OC1C2C3C(C=O)C1N23,1.6279,67.68,-0.2397,-0.0206,0.2191,0.124187,28.376,-437.823173,-437.815653,-437.814709,-437.855652,9
78840,OC1C2C3C1C(C=O)N23,1.4199,67.48,-0.2474,-0.0349,0.2125,0.123537,28.692,-437.805971,-437.798386,-437.797442,-437.838327,9
78841,OC1C2C3C2C1C3C=O,1.8915,71.89,-0.2446,-0.0186,0.226,0.135638,29.309,-421.776838,-421.769218,-421.768274,-421.809136,9
78842,OC1C2C3C2N(C=O)C13,3.9938,68.54,-0.242,-0.0001,0.2419,0.12482,28.037,-437.838283,-437.831104,-437.83016,-437.869859,9
78843,CC12C3C1N1C(C21)C3O,2.0327,73.17,-0.2263,0.0677,0.294,0.148575,29.71,-401.8883,-401.880953,-401.880009,-401.919707,9
78844,CC12C3C4C(C(O)C13)N24,1.8108,73.53,-0.2273,0.0713,0.2986,0.148561,29.757,-401.891533,-401.884187,-401.883243,-401.922893,9
78845,CC12C3C4C3C(O)C1C24,1.8055,77.03,-0.2158,0.0826,0.2984,0.16022,30.657,-385.847646,-385.840196,-385.839251,-385.879068,9
78846,CC12C3C4C3N1C2C4O,1.9194,73.17,-0.2268,0.0735,0.3002,0.148462,29.817,-401.891158,-401.8838,-401.882856,-401.922552,9
78847,CC1C2C3C2C2(C)C1N32,1.7682,80.71,-0.2178,0.0831,0.3009,0.17193,31.044,-365.968215,-365.960597,-365.959653,-365.999793,9
78848,CC1C2C3C2C2(C)C3C12,0.1639,84.94,-0.2112,0.094,0.3052,0.183474,31.973,-349.923101,-349.915335,-349.914391,-349.954764,9
78849,CC1C2C3C2C2(C)C3N12,1.3799,81.22,-0.2182,0.0804,0.2986,0.17166,31.172,-365.968968,-365.961334,-365.960389,-366.000526,9
78850,CC1C2C3C2C2(O)C3C12,1.3493,77.22,-0.2172,0.0798,0.2969,0.159835,30.815,-385.84317,-385.835751,-385.834807,-385.874468,9
78851,CC1C2C3C4C(N14)C23C,1.6102,80.84,-0.2176,0.0794,0.2969,0.171749,31.081,-365.96607,-365.958425,-365.95748,-365.997695,9
78852,CC1C2C3C4C(N14)C23O,1.693,73.32,-0.2159,0.0708,0.2867,0.148242,29.812,-401.885463,-401.878236,-401.877292,-401.916634,9
78853,CC1C2C3C4C1C4(C)N23,1.6731,81.15,-0.2184,0.0819,0.3003,0.171896,31.052,-365.968345,-365.960679,-365.959735,-365.999985,9
78854,CC1C2C3N2C2C1C32C,1.8829,81.06,-0.2172,0.0799,0.2971,0.171904,31.007,-365.965569,-365.957905,-365.956961,-365.997219,9
78855,CC1C2C3N2C2C1C32O,2.8259,73.41,-0.2205,0.0726,0.2931,0.148277,29.813,-401.884799,-401.877504,-401.876559,-401.916058,9
78856,OC1C2C3C2C2(O)C3C12,0.8018,69.63,-0.2204,0.0736,0.294,0.136534,29.513,-421.768107,-421.760993,-421.760049,-421.799154,9
78857,OC1C2C3N2C2C1C32O,1.8729,65.92,-0.2263,0.0653,0.2916,0.12493,28.5,-437.808818,-437.801844,-437.800899,-437.839804,9
78858,CC1C2C3C(N13)C21CC1,1.6433,82.23,-0.2298,0.0893,0.3191,0.171589,31.133,-365.928077,-365.920484,-365.919539,-365.959647,9
78859,CC1C2C3C(N13)C21CN1,2.602,78.53,-0.2313,0.0741,0.3054,0.160556,30.109,-381.971678,-381.964308,-381.963364,-382.003048,9
78860,CC1C2C3C(N13)C21CO1,2.3081,74.88,-0.2413,0.088,0.3293,0.147855,29.348,-401.856845,-401.849564,-401.84862,-401.888196,9
78861,CC1C2C3C1C1(CC1)N23,1.7029,82.85,-0.2345,0.0824,0.3168,0.171374,31.172,-365.929876,-365.922263,-365.921319,-365.96148,9
78862,CC1C2C3C2C2(CC2)C13,0.3399,85.99,-0.236,0.0946,0.3306,0.183314,31.993,-349.888061,-349.880359,-349.879415,-349.91969,9
78863,CC1C2C3C2C2(CC2)N13,1.5637,82.46,-0.2197,0.0894,0.3092,0.171415,31.278,-365.91926,-365.911714,-365.91077,-365.950692,9
78864,CC1C2C3C2C2(CO2)C13,2.0096,78.61,-0.2547,0.0957,0.3504,0.159657,30.198,-385.818493,-385.811098,-385.810154,-385.849917,9
78865,CC1C2C3N2C1C31CC1,1.7421,82.11,-0.2306,0.0742,0.3048,0.172028,30.955,-365.937776,-365.930163,-365.929218,-365.969447,9
78866,CC1C2C3N2C1C31CN1,1.4008,78.68,-0.2374,0.0629,0.3003,0.160848,30.038,-381.981286,-381.973816,-381.972872,-382.012886,9
78867,CC1C2C3N2C1C31CO1,0.1547,74.84,-0.2507,0.0681,0.3188,0.148256,29.205,-401.865867,-401.858551,-401.857606,-401.897338,9
78868,CN1C2C3C2C2(CC2)C13,0.8009,82.68,-0.2035,0.0884,0.2919,0.171364,31.177,-365.917904,-365.910338,-365.909393,-365.949412,9
78869,CN1C2C3C2C2(CN2)C13,1.9763,79.16,-0.2056,0.0774,0.283,0.160203,30.277,-381.962084,-381.954653,-381.953709,-381.993533,9
78870,CN1C2C3C2C2(CO2)C13,1.8331,75.27,-0.211,0.0895,0.3004,0.147662,29.428,-401.847484,-401.840202,-401.839258,-401.878817,9
78871,OC1C2C3C1C1(CC1)N23,1.12,75.39,-0.2358,0.0669,0.3027,0.147847,29.959,-401.851331,-401.84396,-401.843016,-401.88275,9
78872,OC1C2C3C2C2(CC2)C13,1.7842,78.37,-0.2432,0.0867,0.3299,0.160239,30.491,-385.819483,-385.812179,-385.811235,-385.850762,9
78873,OC1C2C3C2C2(CN2)C13,3.0816,74.77,-0.2406,0.0726,0.3132,0.149515,29.135,-401.865346,-401.858381,-401.857436,-401.896342,9
78874,OC1C2C3C2C2(CO2)C13,3.1026,70.93,-0.2536,0.0825,0.3362,0.136565,28.669,-421.749876,-421.742893,-421.741949,-421.780945,9
78875,OC1C2C3N2C1C31CC1,1.9334,74.6,-0.2416,0.0628,0.3044,0.148813,29.505,-401.866624,-401.859399,-401.858455,-401.897954,9
78876,OC1C2C3N2C1C31CN1,1.8131,71.99,-0.2374,0.0578,0.2952,0.137086,28.885,-417.904937,-417.897644,-417.8967,-417.936465,9
78877,OC1C2C3N2C1C31CO1,1.7846,67.28,-0.2626,0.0554,0.318,0.125048,27.703,-437.794698,-437.787796,-437.786852,-437.82581,9
78878,CC12C3C4C(C1O)N4C23,1.8071,72.78,-0.2274,0.0638,0.2912,0.148577,29.698,-401.887485,-401.880179,-401.879234,-401.918747,9
78879,CC12C3C4C(C4C1O)C23,1.5814,76.56,-0.2184,0.078,0.2964,0.160236,30.653,-385.846835,-385.839441,-385.838497,-385.878083,9
78880,CC12C3C4C(C4N13)C2O,1.6685,72.84,-0.2275,0.0654,0.2928,0.148482,29.793,-401.889914,-401.882602,-401.881658,-401.921167,9
78881,CC1C2C3C2C2C3C12C,0.0573,83.99,-0.2142,0.0873,0.3015,0.183544,31.953,-349.920995,-349.913313,-349.912368,-349.952471,9
78882,CC1C2C3C2C2C3C12O,1.3436,76.61,-0.2152,0.0694,0.2846,0.159847,30.813,-385.842039,-385.834647,-385.833703,-385.87325,9
78883,CC1C2C3C2N2C3C12C,1.7112,80.18,-0.219,0.0747,0.2937,0.171942,31.032,-365.965883,-365.958312,-365.957368,-365.997328,9
78884,CC1C2C3C4C(N23)C14C,1.9024,80.14,-0.2187,0.0737,0.2924,0.171923,30.996,-365.963492,-365.955898,-365.954954,-365.994978,9
78885,CC1C2C3C4C(N23)C14O,1.1785,72.7,-0.2235,0.0612,0.2846,0.148283,29.818,-401.883197,-401.875935,-401.874991,-401.914347,9
78886,CC1N2C3C2C2C3C12C,1.5905,80.17,-0.221,0.0732,0.2942,0.171913,31.022,-365.964182,-365.956643,-365.955699,-365.995558,9
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78930,CC12C3C1N1C3C(O)C21,2.4802,73.36,-0.2245,0.0523,0.2768,0.148517,29.355,-401.856467,-401.84923,-401.848286,-401.887758,9
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78935,CC1C2C3C4C2C1C34C,0.1641,85.44,-0.2313,0.0922,0.3235,0.183181,31.722,-349.891091,-349.883405,-349.882461,-349.922652,9
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78943,CN1C2C3C4C2C1C34O,1.2061,74.11,-0.2151,0.0606,0.2757,0.147747,29.677,-401.849584,-401.842366,-401.841422,-401.880711,9
78944,CN1C2C3N4C2C1C34C,1.6737,77.39,-0.2182,0.0714,0.2896,0.160036,29.841,-381.975633,-381.968205,-381.967261,-382.007079,9
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78946,OC1C2C3C4N2C1C34O,1.9797,66.45,-0.2256,0.0577,0.2833,0.125103,27.985,-437.774381,-437.767611,-437.766667,-437.805166,9
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78960,CC1N2C3C4C3C1(C)C24,1.666,80.73,-0.2127,0.0835,0.2963,0.171496,30.949,-365.927616,-365.920084,-365.91914,-365.958986,9
78961,CC1N2C3C4C3C1(O)C24,0.7913,73.42,-0.2158,0.0687,0.2844,0.148034,29.656,-401.852039,-401.844836,-401.843892,-401.883134,9
78962,CN1C2C3C4N3C2C14C,1.6976,77.13,-0.2188,0.0728,0.2915,0.159758,30.029,-381.975815,-381.968387,-381.967443,-382.007158,9
78963,OC1C2C3C4C(N24)C13O,0.7673,65.67,-0.2339,0.0641,0.298,0.124601,28.351,-437.784436,-437.777438,-437.776494,-437.815457,9
78964,OC1C2C3C4C3C1(O)C24,1.6534,69.44,-0.2284,0.0727,0.3012,0.136153,29.347,-421.743516,-421.736384,-421.73544,-421.774609,9
78965,OC1C2C3C4N3C2C14O,1.3162,65.73,-0.228,0.0659,0.2938,0.124794,28.216,-437.78702,-437.780082,-437.779138,-437.817941,9
78966,CC1C2C3C4C1CC2N34,1.8487,79.27,-0.2243,0.0888,0.3131,0.17508,27.795,-365.987336,-365.980956,-365.980012,-366.017614,9
78967,CC1C2C3C4C2CC1N34,1.6315,79.83,-0.2345,0.0937,0.3281,0.174834,27.888,-365.984894,-365.978479,-365.977535,-366.015209,9
78968,CC1C2C3C4C3C1CC24,0.0719,83.41,-0.2516,0.0954,0.347,0.186563,28.761,-349.943277,-349.936776,-349.935832,-349.973609,9
78969,CC1C2C3C4C3C1OC24,1.5415,75.72,-0.2427,0.0917,0.3343,0.162601,27.27,-385.868506,-385.862218,-385.861274,-385.898761,9
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78971,CC1C2C3OC1C1C3N21,0.4593,71.98,-0.238,0.0788,0.3167,0.150892,26.399,-401.910853,-401.904641,-401.903697,-401.941114,9
78972,CN1C2C3C4C1CC2N34,1.4753,76.14,-0.2124,0.0844,0.2967,0.163306,26.937,-382.022619,-382.016399,-382.015455,-382.05276,9
78973,OC1C2C3C4C1CC2N34,0.2794,71.78,-0.233,0.0689,0.3019,0.151698,26.474,-401.912025,-401.905977,-401.905033,-401.942023,9
78974,OC1C2C3C4C2CC1N34,1.8474,72.19,-0.2432,0.0756,0.3188,0.151391,26.632,-401.909832,-401.903717,-401.902773,-401.939894,9
78975,OC1C2C3C4C3C1CC24,1.7379,75.73,-0.2417,0.0836,0.3253,0.16325,27.433,-385.868962,-385.8628,-385.861856,-385.898995,9
78976,OC1C2C3C4C3C1OC24,0.6921,68.54,-0.2405,0.0679,0.3085,0.139163,25.966,-421.79105,-421.785054,-421.78411,-421.821052,9
78977,OC1C2C3C4C3N2CC14,1.7935,72.02,-0.2283,0.0727,0.301,0.151584,26.536,-401.902166,-401.896134,-401.89519,-401.932121,9
78978,OC1C2C3CC1C1C3N21,2.1161,72.13,-0.2271,0.0641,0.2912,0.151589,26.602,-401.910654,-401.904519,-401.903575,-401.940736,9
78979,OC1C2C3OC1C1C3N21,1.5469,64.4,-0.248,0.0648,0.3128,0.127885,24.718,-437.836573,-437.830874,-437.82993,-437.86635,9
78980,CC12C3C4C(C1C3O)N24,0.234,73.17,-0.2328,0.0648,0.2976,0.148537,29.388,-401.868267,-401.861057,-401.860112,-401.899478,9
78981,CC12C3C4C1C(O)C2N34,0.9159,73.9,-0.2238,0.0628,0.2865,0.148215,29.538,-401.85717,-401.84995,-401.849006,-401.888281,9
78982,CC12C3C4C3C1C(O)C24,1.2623,77.83,-0.2329,0.0754,0.3083,0.159787,30.485,-385.816459,-385.809124,-385.80818,-385.84761,9
78983,CC1C2C3C4C1C2(C)N34,1.8631,80.9,-0.2239,0.084,0.3079,0.171772,30.797,-365.942398,-365.934832,-365.933888,-365.97389,9
78984,CC1C2C3C4C3C2(C)C14,0.1495,85.21,-0.2312,0.0915,0.3227,0.183054,31.914,-349.891002,-349.883274,-349.88233,-349.922551,9
78985,CC1C2C3C4C3C2(C)N14,1.4046,81.43,-0.2132,0.0842,0.2974,0.171359,31.138,-365.928594,-365.920993,-365.920049,-365.960052,9
78986,CC1C2C3C4C3C2(O)C14,1.2835,77.62,-0.2187,0.0589,0.2776,0.159152,30.889,-385.815604,-385.808027,-385.807083,-385.847195,9
78987,CC1C2C3C4N3C1C24C,1.8976,81.31,-0.2196,0.0849,0.3045,0.171501,30.909,-365.936328,-365.928707,-365.927763,-365.967897,9
78988,CC1C2C3C4N3C1C24O,2.3015,73.73,-0.2124,0.0594,0.2718,0.147744,29.842,-401.858431,-401.851033,-401.850088,-401.889835,9
78989,CN1C2C3C4C1C2(C)N34,1.4286,77.87,-0.2183,0.0727,0.291,0.159956,29.929,-381.978441,-381.971029,-381.970085,-382.009798,9
78990,CN1C2C3C4C3C2(C)C14,0.7185,82.01,-0.2155,0.0879,0.3035,0.171455,30.912,-365.931761,-365.924228,-365.923283,-365.963161,9
78991,CN1C2C3C4C3C2(O)C14,1.1341,74.26,-0.2224,0.0735,0.2959,0.147925,29.684,-401.855495,-401.848315,-401.84737,-401.886553,9
78992,OC1C2C3C4C3C2(O)C14,1.9626,70.21,-0.2194,0.0652,0.2846,0.136539,28.947,-421.742317,-421.735458,-421.734514,-421.773061,9
78993,OC1C2C3C4N3C1C24O,1.5231,66.01,-0.2201,0.05,0.2701,0.124475,28.447,-437.784523,-437.777462,-437.776517,-437.815687,9
78994,CC1C2C3C4C(C=C13)N24,0.9047,81.12,-0.2091,-0.0323,0.1768,0.148899,27.976,-364.695296,-364.688707,-364.687763,-364.725739,9
78995,CC1C2C3C4C=C1C2C34,1.3332,83.64,-0.1923,-0.0147,0.1776,0.160852,28.528,-348.656169,-348.64955,-348.648606,-348.686662,9
78996,CC1C2C3C4C=C1C2N34,2.2535,79.6,-0.2056,-0.0292,0.1763,0.14929,27.497,-364.699176,-364.692696,-364.691752,-364.729607,9
78997,CC1N2C3C4C=C1C2C34,1.2226,80.52,-0.1939,-0.012,0.1819,0.148986,28.218,-364.698332,-364.691625,-364.690681,-364.728871,9
78998,OC1C2C3C4C(C=C13)N24,1.5994,73.94,-0.2212,-0.04,0.1812,0.125424,26.688,-400.622613,-400.616298,-400.615354,-400.652865,9
78999,OC1C2C3C4C=C1C2C34,2.0765,76.33,-0.203,-0.0243,0.1787,0.137684,26.982,-384.584803,-384.578627,-384.577683,-384.614888,9
79000,OC1C2C3C4C=C1C2N34,2.9289,73.14,-0.2078,-0.0278,0.18,0.125724,26.284,-400.624889,-400.618612,-400.617668,-400.655188,9
79001,OC1C2C3C4N=C1N2C34,2.5801,67.44,-0.2311,-0.043,0.1881,0.114619,24.745,-416.693172,-416.687377,-416.686432,-416.723029,9
79002,CC1C2C3C4C=CC13C24,0.2406,83.56,-0.2158,0.006,0.2217,0.160408,28.822,-348.648637,-348.641886,-348.640942,-348.679262,9
79003,CC1C2C3C4C=CC13N24,1.6771,79.67,-0.2184,-0.0068,0.2116,0.148728,28.065,-364.687536,-364.680893,-364.679948,-364.718086,9
79004,CC1C2C3N4C=NC13C24,1.8488,74.73,-0.2348,-0.0234,0.2114,0.136951,27.1,-380.730756,-380.724234,-380.72329,-380.761273,9
79005,CC1N2C3C4C=CC13C24,1.659,79.68,-0.2218,-0.0027,0.2191,0.148467,28.226,-364.677738,-364.671059,-364.670115,-364.708308,9
79006,CN1C2C3C4C=CC13C24,1.0995,80.1,-0.2113,-0.0011,0.2102,0.148301,28.211,-364.669768,-364.663146,-364.662201,-364.70023,9
79007,OC1C2C3C4C=CC13C24,1.3901,75.76,-0.2227,-0.0014,0.2213,0.137157,27.444,-384.574627,-384.568209,-384.567264,-384.604978,9
79008,OC1C2C3C4C=CC13N24,1.156,72.38,-0.2212,-0.0084,0.2128,0.125178,26.844,-400.610811,-400.604393,-400.603449,-400.641204,9
79009,OC1C2C3N4C=NC13C24,1.5897,67.42,-0.2347,-0.0263,0.2085,0.113556,25.731,-416.655474,-416.649245,-416.648301,-416.685762,9
79010,CC1C2C3C4C1C2CN34,1.7416,80.13,-0.2345,0.0937,0.3282,0.17499,27.898,-365.988711,-365.982242,-365.981298,-366.019122,9
79011,CC1C2C3C4CC2C1C34,0.0112,84.19,-0.2536,0.0958,0.3495,0.186618,28.837,-349.950101,-349.943505,-349.942561,-349.980569,9
79012,CC1C2C3C4CC2C1N34,1.6177,80.58,-0.2312,0.0981,0.3293,0.174893,27.985,-365.992752,-365.986235,-365.98529,-366.023214,9
79013,CC1C2C3C4OC2C1C34,1.4237,75.97,-0.2365,0.092,0.3285,0.162625,27.285,-385.871801,-385.865481,-385.864537,-385.902123,9
79014,CN1C2C3C4C1C2CN34,0.7661,76.67,-0.2056,0.0875,0.2931,0.163123,27.09,-382.018595,-382.012283,-382.011339,-382.048848,9
79015,CN1C2C3C4OC2C1C34,1.6657,72.66,-0.2236,0.0892,0.3127,0.150814,26.422,-401.904718,-401.898571,-401.897627,-401.934871,9
79016,OC1C2C3C4C1C2CN34,0.8401,72.42,-0.2447,0.0804,0.3251,0.151841,26.4,-401.91697,-401.910913,-401.909969,-401.947023,9
79017,OC1C2C3C4CC2C1C34,1.6986,76.27,-0.2466,0.0867,0.3333,0.163459,27.364,-385.878789,-385.872598,-385.871654,-385.908903,9
79018,OC1C2C3C4CC2C1N34,2.2692,72.66,-0.2416,0.0928,0.3344,0.15185,26.393,-401.921717,-401.915661,-401.914717,-401.951758,9
79019,OC1C2C3C4CN2C1C34,1.0469,73.08,-0.2351,0.0751,0.3102,0.151397,26.815,-401.913383,-401.907118,-401.906174,-401.943633,9
79020,OC1C2C3C4OC2C1C34,1.1552,68.28,-0.2452,0.0814,0.3266,0.139395,25.858,-421.798538,-421.7926,-421.791656,-421.828531,9
79021,CC1C2C3C4CC4C2C13,0.1769,85.65,-0.2476,0.1002,0.3478,0.18523,29.963,-349.897176,-349.890178,-349.889233,-349.928081,9
79022,CC1C2C3C4CC4C2N13,1.5545,82.38,-0.2185,0.0906,0.3091,0.173506,29.247,-365.92843,-365.921529,-365.920585,-365.959267,9
79023,CC1C2C3C4CC4N2C13,1.4246,82.14,-0.2233,0.0953,0.3185,0.173127,29.377,-365.926303,-365.919384,-365.918439,-365.957148,9
79024,CC1C2C3C4CN4C2C13,1.497,82.0,-0.2278,0.0931,0.3209,0.173597,29.01,-365.937333,-365.930484,-365.92954,-365.968133,9
79025,CC1C2C3C4NC4C2N13,2.9387,79.03,-0.21,0.0727,0.2827,0.161767,28.544,-381.960378,-381.953576,-381.952632,-381.991183,9
79026,CC1C2C3C4OC4C2C13,1.9612,77.73,-0.2501,0.0767,0.3267,0.161058,28.405,-385.819029,-385.812261,-385.811317,-385.849833,9
79027,CC1C2C3C4OC4C2N13,3.3062,74.59,-0.2253,0.0665,0.2918,0.149088,27.759,-401.842597,-401.835901,-401.834957,-401.873362,9
79028,CN1C2C3C4CC4C2C13,1.2018,82.38,-0.2074,0.097,0.3044,0.173047,29.38,-365.921402,-365.914497,-365.913553,-365.952212,9
79029,CN1C2C3C4CN4C2C13,0.7321,78.72,-0.2077,0.0894,0.2971,0.161395,28.458,-381.960396,-381.953625,-381.95268,-381.991128,9
79030,CN1C2C3C4NC4C2C13,2.1433,78.88,-0.2079,0.082,0.29,0.161628,28.551,-381.960606,-381.953846,-381.952901,-381.991334,9
79031,CN1C2C3C4OC4C2C13,1.8638,74.51,-0.2157,0.0682,0.2839,0.148842,27.823,-401.842618,-401.835946,-401.835002,-401.873322,9
79032,OC1C2C3C4CC4C2C13,1.6742,77.68,-0.2459,0.0752,0.3211,0.161753,28.756,-385.823394,-385.816677,-385.815733,-385.854048,9
79033,OC1C2C3C4CC4N2C13,1.3073,74.48,-0.226,0.0727,0.2987,0.149667,28.1,-401.851251,-401.844625,-401.843681,-401.881823,9
79034,OC1C2C3C4CN4C2C13,1.0937,74.46,-0.2302,0.0787,0.3089,0.150152,27.713,-401.863402,-401.856867,-401.855923,-401.89391,9
79035,OC1C2C3C4NC4C2C13,2.5642,74.53,-0.2272,0.082,0.3092,0.150365,27.85,-401.863102,-401.856551,-401.855607,-401.893641,9
79036,OC1C2C3C4OC4C2C13,3.0485,70.21,-0.2504,0.0751,0.3255,0.137605,27.108,-421.745648,-421.739192,-421.738248,-421.776156,9
79037,CC1C2C3C4CCC13C24,0.1926,86.43,-0.2606,0.095,0.3556,0.184861,29.931,-349.881826,-349.874739,-349.873795,-349.912845,9
79038,CC1C2C3C4CCC13N24,1.6237,82.71,-0.2258,0.0825,0.3084,0.173089,29.26,-365.922055,-365.915053,-365.914109,-365.953014,9
79039,CC1C2C3C4COC13C24,1.3117,78.79,-0.2282,0.0859,0.3141,0.160481,28.655,-385.793159,-385.786307,-385.785363,-385.823999,9
79040,CC1C2C3C4OCC13C24,1.7917,78.79,-0.2368,0.0832,0.32,0.160952,28.402,-385.797204,-385.790408,-385.789464,-385.828005,9
79041,CC1C2C3N4CCC13C24,1.6803,82.3,-0.2145,0.0811,0.2957,0.173098,29.215,-365.910181,-365.903212,-365.902268,-365.94111,9
79042,CC1N2C3C4CCC13C24,1.9129,82.57,-0.2178,0.0875,0.3053,0.172992,29.347,-365.911087,-365.904072,-365.903128,-365.942054,9
79043,CC1N2C3C4COC13C24,0.6862,75.16,-0.236,0.0796,0.3156,0.148584,28.034,-401.822969,-401.816192,-401.815248,-401.853759,9
79044,CC1N2C3C4OCC13C24,1.7772,75.11,-0.2291,0.0776,0.3068,0.148909,27.866,-401.823501,-401.81677,-401.815826,-401.854253,9
79045,CN1C2C3C4CCC13C24,1.2296,82.84,-0.2089,0.0851,0.2939,0.172826,29.297,-365.903967,-365.897024,-365.89608,-365.934802,9
79046,CN1C2C3C4OCC13C24,1.3266,75.29,-0.2195,0.0706,0.2901,0.148829,27.804,-401.81711,-401.810446,-401.809502,-401.847743,9
79047,CN1C2C3N4CCC13C24,1.3658,78.81,-0.2093,0.0648,0.2741,0.160906,28.628,-381.929482,-381.922639,-381.921695,-381.960248,9
79048,OC1C2C3C4CCC13C24,1.5725,78.63,-0.2505,0.0702,0.3207,0.161629,28.562,-385.808032,-385.801281,-385.800337,-385.838769,9
79049,OC1C2C3C4CCC13N24,1.0034,75.43,-0.2293,0.066,0.2953,0.149558,28.041,-401.845649,-401.838881,-401.837937,-401.876439,9
79050,OC1C2C3C4COC13C24,2.3968,71.12,-0.2368,0.0624,0.2992,0.137203,27.26,-421.718876,-421.712372,-421.711428,-421.749422,9
79051,OC1C2C3C4OCC13C24,0.8208,71.2,-0.2442,0.0611,0.3054,0.137707,27.002,-421.723326,-421.716883,-421.715939,-421.75383,9
79052,OC1C2C3N4CCC13C24,1.8058,75.04,-0.2164,0.0725,0.2889,0.149633,27.942,-401.835231,-401.82851900000003,-401.827575,-401.865964,9
79053,CC1=CC2C3C(O)C1N23,1.7026,75.23,-0.216,0.0001,0.216,0.148986,29.957,-401.912394,-401.904928,-401.903984,-401.943963,9
79054,CC1=CC2C3C2C1C3O,1.2872,80.02,-0.2101,0.0205,0.2306,0.160029,31.164,-385.860554,-385.852841,-385.851897,-385.892316,9
79055,CC1C2C3C=C(C)C1C23,0.3233,86.76,-0.2079,0.0249,0.2328,0.183551,32.449,-349.93792,-349.929929,-349.928984,-349.969879,9
79056,CC1C2C3C=C(C)C1N23,1.8704,82.59,-0.2056,0.0102,0.2157,0.172187,31.453,-365.982548,-365.974677,-365.973732,-366.014473,9
79057,CN1C2C3C=C(C)C1C23,0.4607,84.22,-0.1997,0.0169,0.2166,0.171538,31.714,-365.971254,-365.963375,-365.962431,-366.0031,9
79058,CC1=CC2C3C(O)C2C13,1.6494,80.6,-0.2114,0.0108,0.2221,0.159694,31.113,-385.836157,-385.828435,-385.827491,-385.867923,9
79059,CC1C2C3C=C(C)C2C13,0.2645,88.71,-0.2071,0.017,0.2242,0.183099,32.343,-349.910111,-349.902079,-349.901135,-349.942175,9
79060,CC1C2C3C=C(C)C2N13,1.5629,85.07,-0.2075,0.0039,0.2114,0.171357,31.681,-365.94074,-365.932768,-365.931824,-365.972798,9
79061,CC12C=CC3C(C13)C2O,1.5522,78.48,-0.2262,0.0083,0.2345,0.160158,31.261,-385.867483,-385.859966,-385.859021,-385.898774,9
79062,CC12C=CC3C(C1O)N23,1.6505,75.15,-0.2132,0.0049,0.2181,0.148106,30.721,-401.90798,-401.900364,-401.89942,-401.939458,9
79063,CC12N=CN3C(C13)C2O,1.478,70.28,-0.2414,-0.0183,0.2231,0.136615,29.467,-417.967053,-417.959728,-417.958784,-417.998277,9
79064,CC1C2C3C=CC1(C)C23,0.3834,85.95,-0.2169,0.0192,0.2361,0.183088,32.916,-349.935839,-349.927856,-349.926911,-349.967552,9
79065,CC1C2C3C=CC1(C)N23,1.6293,81.97,-0.2108,0.0045,0.2153,0.171592,31.987,-365.982698,-365.974829,-365.973885,-366.014368,9
79066,CC1C2C3C=CC1(O)C23,1.1255,78.47,-0.2243,0.0139,0.2382,0.159174,31.929,-385.860329,-385.85245,-385.851506,-385.892132,9
79067,CC1C2C3N2C=NC13C,1.8615,77.68,-0.2404,-0.0047,0.2357,0.159803,30.986,-382.037938,-382.03021,-382.029266,-382.069543,9
79068,CC1N2C3C=CC1(C)C23,1.528,82.4,-0.2228,0.0041,0.227,0.171323,32.146,-365.975105,-365.967228,-365.966284,-366.006738,9
79069,CC1N2C3C=CC1(O)C23,2.1986,75.22,-0.2264,-0.0053,0.2211,0.147739,30.912,-401.900822,-401.893268,-401.892324,-401.932161,9
79070,CN1C2C3C=CC1(C)C23,0.3655,83.58,-0.2036,0.013,0.2166,0.171035,32.268,-365.972563,-365.964713,-365.963769,-366.004102,9
79071,OC1C2C3C=CC1(O)C23,1.2525,71.67,-0.2258,0.0109,0.2367,0.136248,30.277,-421.789711,-421.782391,-421.781447,-421.820817,9
79072,CC12C3C(N)C1N=CN23,2.129,74.73,-0.2391,-0.0034,0.2357,0.149465,30.244,-398.082337,-398.074732,-398.073788,-398.113938,9
79073,CC12C3C(O)C1N=CN23,1.1917,71.17,-0.2385,-0.0089,0.2296,0.136657,29.51,-417.961708,-417.954241,-417.953297,-417.993225,9
79074,CC12C3C=CC1C(O)C23,0.9048,79.59,-0.2164,0.0157,0.2321,0.159964,31.391,-385.861034,-385.853316,-385.852372,-385.892677,9
79075,CC1C2C3C=CC1C23C,0.5392,86.61,-0.2152,0.0198,0.2349,0.183442,32.722,-349.937868,-349.929832,-349.928888,-349.969754,9
79076,CC1C2C3C=CC1C23O,0.8435,79.19,-0.2187,0.0174,0.2361,0.159943,31.483,-385.860355,-385.852719,-385.851775,-385.891806,9
79077,CC1C2N3C=NC1C23C,2.0635,78.24,-0.2401,-0.0038,0.2363,0.16007,30.877,-382.040104,-382.032288,-382.031344,-382.071924,9
79078,CN1C2C3C=CC1C23C,0.53,84.16,-0.2013,0.0118,0.2131,0.171393,32.049,-365.972018,-365.964092,-365.963148,-366.003779,9
79079,OC1C2C3C=CC1C23O,2.3261,71.66,-0.2278,0.0066,0.2345,0.136958,29.835,-421.791091,-421.783922,-421.782978,-421.822125,9
79080,CC12C=CC3C1C(O)C23,1.3587,79.54,-0.2163,0.0087,0.225,0.15951,31.432,-385.831402,-385.823815,-385.822871,-385.862723,9
79081,CC1C2C3C=CC2(C)C13,0.2248,86.97,-0.2151,0.0099,0.2249,0.182849,32.785,-349.905516,-349.897562,-349.896618,-349.937276,9
79082,CC1C2C3C=CC2(C)N13,1.5151,83.31,-0.2097,-0.003,0.2066,0.171125,32.133,-365.936825,-365.928945,-365.928001,-365.968555,9
79083,CC1C2C3C=CC2(O)C13,1.2328,79.36,-0.2209,0.0047,0.2256,0.159325,31.548,-385.832665,-385.825033,-385.824089,-385.864098,9
79084,CN1C2C3C=CC2(C)C13,1.0578,83.96,-0.2015,0.0021,0.2036,0.170249,32.402,-365.923392,-365.915248,-365.914303,-365.955833,9
79085,CN1C2C3C=CC2(O)C13,1.9189,76.49,-0.2004,-0.0046,0.1958,0.146927,31.105,-401.854494,-401.846875,-401.845931,-401.885901,9
79086,OC1C2C3C=CC2(O)C13,2.1737,71.79,-0.2208,0.0039,0.2246,0.135899,30.27,-421.75892,-421.751596,-421.750652,-421.790059,9
79087,CC12C(O)C3C1C=CC23,1.3774,79.04,-0.2186,0.0037,0.2223,0.159525,31.475,-385.837336,-385.829606,-385.828662,-385.868919,9
79088,CC1C2C3C=CC2C13C,0.3246,86.86,-0.2152,0.01,0.2253,0.182941,32.692,-349.911065,-349.903074,-349.90213,-349.942874,9
79089,CC1C2C3C=CC2C13O,1.5185,79.51,-0.2146,0.011,0.2256,0.159368,31.543,-385.83831,-385.830534,-385.829589,-385.869984,9
79090,CC1N2C3C=CC2C13C,1.8364,82.96,-0.2103,-0.0033,0.207,0.171254,32.027,-365.941264,-365.933342,-365.932398,-365.973059,9
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79093,CC1C2C3C(CC2=O)N13,1.3518,74.01,-0.2343,-0.0199,0.2144,0.148791,29.282,-401.930297,-401.922944,-401.921999,-401.961936,9
79094,CC1C2C3C1C(=O)CN23,2.578,74.87,-0.2334,-0.016,0.2175,0.148887,29.04,-401.930987,-401.923718,-401.922774,-401.962543,9
79095,CC1C2C3CC(=O)C1C23,3.0198,77.65,-0.2321,-0.0101,0.222,0.160611,30.057,-385.893651,-385.88618,-385.885236,-385.925386,9
79096,CC1C2C3CC(=O)C1N23,2.741,73.95,-0.2397,-0.024,0.2157,0.148904,29.217,-401.935939,-401.928534,-401.92759,-401.967709,9
79097,CC1C2C3CC(=O)N1C23,3.8427,74.09,-0.2384,-0.009,0.2294,0.148857,29.128,-401.931638,-401.924377,-401.923433,-401.963103,9
79098,CC1C2C3NC(=O)C1C23,3.7803,74.16,-0.2287,0.027,0.2557,0.149728,29.458,-401.958632,-401.951327,-401.950382,-401.990078,9
79099,CC1C2C3NC(=O)N1C23,4.6696,70.41,-0.2273,0.0236,0.251,0.137713,28.699,-417.991765,-417.98459,-417.983646,-418.023052,9
79100,CC1C2C3OC(=N)C1C23,2.9925,75.48,-0.2445,0.0243,0.2689,0.149658,28.886,-401.935878,-401.92873,-401.927785,-401.967237,9
79101,CC1C2C3OC(=N)N1C23,3.7785,71.73,-0.2444,0.0217,0.2661,0.137684,28.026,-417.96681,-417.95986,-417.958915,-417.997934,9
79102,CC1C2C3OC(=O)C1C23,4.3042,70.22,-0.2611,0.0079,0.2689,0.137528,27.918,-421.837461,-421.830475,-421.829531,-421.868721,9
79103,CC1C2C3OC(=O)N1C23,4.7304,66.53,-0.2555,0.0064,0.2619,0.125527,27.089,-437.870117,-437.863301,-437.862357,-437.901182,9
79104,CN1C2C3CC(=O)C1C23,2.7987,74.99,-0.2104,-0.0176,0.1928,0.148685,29.227,-401.923214,-401.915863,-401.914919,-401.954846,9
79105,CN1C2C3NC(=O)C1C23,3.6429,71.61,-0.2081,0.0175,0.2256,0.137822,28.559,-417.988503,-417.981338,-417.980393,-418.019848,9
79106,CN1C2C3OC(=N)C1C23,2.6623,72.78,-0.2156,0.014,0.2296,0.137716,28.056,-417.964702,-417.957687,-417.956743,-417.995927,9
79107,CN1C2C3OC(=O)C1C23,3.7216,67.6,-0.2257,-0.0025,0.2232,0.125559,27.104,-437.865501,-437.858621,-437.857677,-437.896682,9
79108,OC1C2C3C1C(=O)CN23,1.515,67.87,-0.2381,-0.0221,0.216,0.12513,27.917,-437.85194,-437.844894,-437.84395,-437.88334,9
79109,OC1C2C3CC(=O)C1C23,2.8029,70.68,-0.2323,-0.01,0.2222,0.137308,28.632,-421.823465,-421.816358,-421.815414,-421.854855,9
79110,OC1C2C3CC(=O)C1N23,2.1498,67.16,-0.2435,-0.0243,0.2192,0.125561,27.806,-437.86377,-437.856738,-437.855793,-437.895153,9
79111,OC1C2C3NC(=O)C1C23,3.2806,67.14,-0.231,0.0224,0.2534,0.126391,27.985,-437.887288,-437.880319,-437.879375,-437.918463,9
79112,OC1C2C3OC(=N)C1C23,3.3917,68.31,-0.2539,0.0146,0.2685,0.126429,27.416,-437.864664,-437.857895,-437.856951,-437.895755,9
79113,OC1C2C3OC(=O)C1C23,4.552,63.47,-0.2594,0.0066,0.266,0.114016,26.588,-457.764317,-457.757629,-457.756684,-457.795326,9
79114,CC1C2C3C1N2CC3=O,2.5318,76.48,-0.2231,-0.0174,0.2057,0.148713,28.918,-401.906297,-401.899075,-401.898131,-401.937788,9
79115,CC1C2C3CC(=O)C2C13,3.3152,80.13,-0.231,-0.008,0.223,0.160737,29.552,-385.877339,-385.87002,-385.869076,-385.908902,9
79116,CC1C2C3CC(=O)C2N13,3.5545,76.73,-0.2394,-0.0217,0.2177,0.148733,29.01,-401.903827,-401.89655,-401.895606,-401.935379,9
79117,CC1C2C3NC(=O)C2C13,3.9126,76.11,-0.2369,0.0157,0.2526,0.149615,29.125,-401.93837,-401.931162,-401.930218,-401.96971,9
79118,CC1C2C3OC(=N)C2C13,3.2006,77.75,-0.2535,0.0224,0.2759,0.149716,28.546,-401.921171,-401.914118,-401.913174,-401.952422,9
79119,CC1C2C3OC(=O)C2C13,4.6303,71.96,-0.2628,0.0042,0.267,0.137558,27.586,-421.821878,-421.814967,-421.814023,-421.85307,9
79120,CN1C2C3CC(=O)C2C13,2.0198,76.65,-0.218,-0.0176,0.2004,0.148417,29.037,-401.900125,-401.892878,-401.891934,-401.931651,9
79121,CN1C2C3NC(=O)C2C13,2.6346,72.68,-0.2208,0.0055,0.2263,0.137343,28.568,-417.960595,-417.953504,-417.952559,-417.991817,9
79122,CN1C2C3OC(=N)C2C13,1.9285,74.24,-0.2298,0.0108,0.2406,0.13737,28.007,-417.942373,-417.935418,-417.934474,-417.973537,9
79123,CN1C2C3OC(=O)C2C13,3.6074,68.48,-0.2339,-0.0078,0.2261,0.125187,27.064,-437.842677,-437.835863,-437.834919,-437.87378,9
79124,OC1C2C3C1N2CC3=O,3.1356,68.94,-0.2245,-0.0178,0.2068,0.125251,27.609,-437.831006,-437.824102,-437.823158,-437.862193,9
79125,OC1C2C3CC(=O)C2C13,3.2459,72.72,-0.234,-0.0083,0.2257,0.137319,28.24,-421.804664,-421.797659,-421.796715,-421.835931,9
79126,OC1C2C3NC(=O)C2C13,3.8341,68.69,-0.2399,0.0156,0.2555,0.126185,27.812,-437.86538,-437.858493,-437.857549,-437.896416,9
79127,OC1C2C3OC(=N)C2C13,3.2104,70.19,-0.2552,0.0223,0.2776,0.126266,27.225,-437.847795,-437.841064,-437.840119,-437.87875,9
79128,OC1C2C3OC(=O)C2C13,4.8238,64.62,-0.2664,0.004,0.2704,0.11409,26.262,-457.748524,-457.741933,-457.740989,-457.77942,9
79129,CC1=C2C3C(C1)C3C2O,1.8028,82.94,-0.2032,-0.0286,0.1746,0.159129,31.381,-385.798164,-385.790453,-385.789509,-385.829811,9
79130,CC1=C2C3C(C2O)N3C1,1.1691,79.7,-0.2103,-0.0451,0.1652,0.146976,30.888,-401.826684,-401.818921,-401.817977,-401.858545,9
79131,CC1C2C3CC(C)=C1C23,0.7012,90.28,-0.1937,-0.0222,0.1715,0.182219,32.921,-349.865347,-349.857275,-349.856331,-349.897237,9
79132,CC1N2C3CC(C)=C1C23,1.378,86.62,-0.1953,-0.0298,0.1656,0.170472,32.278,-365.901212,-365.893218,-365.892274,-365.933032,9
79133,CC1C2C3C(CC2O)N13,2.0363,77.11,-0.2233,0.0752,0.2985,0.172505,31.54,-403.108879,-403.101047,-403.100102,-403.140786,9
79134,CC1C2C3C(CN2C)N13,1.43,81.28,-0.1969,0.08,0.2769,0.18426,31.952,-383.214994,-383.20703,-383.206086,-383.246884,9
79135,CC1C2C3C1C(O)CN23,0.9864,77.32,-0.2279,0.0677,0.2957,0.172514,31.441,-403.109285,-403.101475,-403.100531,-403.141178,9
79136,CC1C2C3CC(C)C1C23,0.2431,87.72,-0.248,0.0821,0.3302,0.208134,33.513,-351.142356,-351.134275,-351.133331,-351.174243,9
79137,CC1C2C3CC(O)C1C23,1.3672,80.57,-0.2474,0.0723,0.3197,0.184472,32.352,-387.068589,-387.060682,-387.059738,-387.100406,9
79138,CC1C2C3CC(O)C1N23,1.9179,76.65,-0.2309,0.0605,0.2914,0.172941,31.484,-403.113283,-403.105395,-403.104451,-403.145241,9
79139,CC1C2C3OC(C)C1C23,1.4432,80.79,-0.222,0.0844,0.3064,0.18389,32.004,-387.064923,-387.057123,-387.056179,-387.096623,9
79140,CC1CC2C3C(O)C1N23,1.6744,76.86,-0.236,0.0565,0.2924,0.173215,31.279,-403.118533,-403.110807,-403.109863,-403.150233,9
79141,CC1CC2C3C2C1C3O,1.7827,80.68,-0.2422,0.0859,0.3282,0.18427,32.34,-387.072004,-387.064101,-387.063157,-387.103953,9
79142,CC1CN2C3C2C1C3O,2.5171,77.08,-0.2324,0.0704,0.3028,0.172323,31.539,-403.107303,-403.099461,-403.098517,-403.139216,9
79143,CC1OC2C3C2C1C3O,1.533,73.89,-0.2292,0.074,0.3032,0.159886,30.949,-422.991401,-422.983709,-422.982765,-423.023201,9
79144,CC1OC2C3C2N(C)C13,0.8123,77.71,-0.1902,0.0803,0.2705,0.171872,31.176,-403.094034,-403.086359,-403.085415,-403.125622,9
79145,OC1C2C3C1C(O)CN23,2.3454,70.01,-0.2293,0.0635,0.2927,0.14889,30.274,-439.031022,-439.023456,-439.022512,-439.062735,9
79146,OC1C2C3CC(O)C1C23,2.7962,72.86,-0.238,0.0598,0.2977,0.161691,30.395,-423.002472,-422.995171,-422.994227,-423.03374,9
79147,OC1C2C3CC(O)C1N23,2.7903,69.01,-0.2399,0.046,0.2859,0.150059,29.567,-439.044506,-439.03726,-439.036316,-439.075828,9
79148,CC1C2C3CC(C)C2C13,0.0706,89.8,-0.2825,0.097,0.3795,0.207607,33.208,-351.130787,-351.122641,-351.121697,-351.162997,9
79149,CC1C2C3CC(O)C2C13,1.3004,82.66,-0.2574,0.0805,0.3379,0.184119,31.957,-387.054923,-387.04704,-387.046096,-387.086952,9
79150,CC1C2C3OC(C)C2C13,1.4502,82.41,-0.2334,0.0985,0.3319,0.183502,31.84,-387.056001,-387.048095,-387.047151,-387.087998,9
79151,CC1CC2C3C(O)C2C13,1.6948,81.81,-0.2494,0.0785,0.3279,0.184263,31.939,-387.057407,-387.049578,-387.048634,-387.089316,9
79152,CC1CC2C3C(O)C2N13,1.0884,78.76,-0.2309,0.0745,0.3054,0.1723,31.255,-403.090063,-403.082348,-403.081404,-403.12183,9
79153,CC1CN2C3C(O)C2C13,2.4526,78.34,-0.2409,0.0871,0.328,0.172821,30.702,-403.093068,-403.085567,-403.084623,-403.124701,9
79154,CC1OC2C3C(O)C2C13,2.4127,74.84,-0.2353,0.0786,0.3139,0.160028,30.54,-422.982632,-422.975037,-422.974092,-423.01434,9
79155,CC1OC2C3C1C2N3C,1.9219,78.93,-0.214,0.0878,0.3019,0.171311,31.22,-403.077925,-403.070148,-403.069204,-403.109795,9
79156,OC1C2C3C1N2CC3O,0.7065,71.41,-0.2276,0.0701,0.2976,0.148755,30.011,-439.011137,-439.00365,-439.002706,-439.042801,9
79157,OC1C2C3CC(O)C2C13,1.9203,75.08,-0.2575,0.0793,0.3368,0.160754,30.629,-422.98198,-422.974424,-422.973479,-423.013696,9
79158,CC1=C2CC3C(C23)C1O,1.3911,83.01,-0.202,-0.0303,0.1717,0.159118,31.417,-385.790181,-385.78238,-385.781436,-385.822101,9
79159,CC1=C2CN3C(C23)C1O,2.3211,79.47,-0.2019,-0.033,0.1689,0.147025,30.933,-401.820805,-401.812965,-401.812021,-401.852779,9
79160,CC1C2C3CC(C23)=C1C,0.8669,90.07,-0.1943,-0.0224,0.1719,0.18232,32.817,-349.862759,-349.854648,-349.853704,-349.894892,9
79161,CC1C2C3N2CC3=C1C,1.6243,86.34,-0.1969,-0.0302,0.1667,0.170579,32.147,-365.89631,-365.888259,-365.887315,-365.928416,9
79162,CC1N2C3CC(C23)=C1C,1.2017,85.88,-0.1974,-0.0363,0.1612,0.170254,32.241,-365.896366,-365.888285,-365.887341,-365.92853,9
79163,CC1C2C3C(CN23)C1=O,1.2151,74.04,-0.237,-0.0197,0.2173,0.149143,29.004,-401.929047,-401.921698,-401.920754,-401.960811,9
79164,CC1C2C3CC(C23)C1=O,2.9919,77.61,-0.2307,-0.0091,0.2216,0.160919,29.825,-385.892974,-385.885545,-385.884601,-385.924678,9
79165,CC1C2C3CC(N23)C1=O,2.6143,73.94,-0.2384,-0.023,0.2154,0.149331,28.941,-401.93511,-401.927778,-401.926834,-401.966777,9
79166,CC1C2C3CN(C23)C1=O,3.8951,73.88,-0.2386,-0.0091,0.2295,0.149167,28.88,-401.929168,-401.92191,-401.920965,-401.960754,9
79167,CC1C2C3OC(C23)C1=O,3.55,70.5,-0.2346,-0.0247,0.2099,0.136601,28.389,-421.805305,-421.798093,-421.797149,-421.836937,9
79168,CC1N2C3CC(C23)C1=O,2.2889,74.14,-0.2293,-0.0161,0.2133,0.148887,29.052,-401.931096,-401.923771,-401.922827,-401.962703,9
79169,CN1C2C3CC(C23)C1=O,3.7416,75.5,-0.221,0.0299,0.2509,0.149894,28.774,-401.954754,-401.947414,-401.94647,-401.986502,9
79170,CN1C2C3CN(C23)C1=O,4.7381,71.71,-0.222,0.0279,0.2498,0.137877,27.972,-417.986021,-417.978767,-417.977822,-418.017806,9
79171,CN1C2C3OC(C23)C1=O,4.3259,68.36,-0.2235,0.0066,0.23,0.125541,27.343,-437.863589,-437.856516,-437.855572,-437.895126,9
79172,OC1C2C3C(CN23)C1=O,1.5744,66.81,-0.2487,-0.0349,0.2139,0.125841,27.482,-437.849723,-437.842795,-437.841851,-437.881062,9
79173,OC1C2C3CC(C23)C1=O,2.3999,70.67,-0.2347,-0.0214,0.2133,0.137525,28.387,-421.815164,-421.808044,-421.8071,-421.846798,9
79174,OC1C2C3CC(N23)C1=O,1.3472,67.17,-0.2433,-0.0357,0.2075,0.125743,27.61,-437.855562,-437.84849,-437.847546,-437.887241,9
79175,OC1C2C3CN(C23)C1=O,2.8939,66.99,-0.2408,-0.0218,0.2191,0.125898,27.333,-437.851613,-437.844713,-437.843769,-437.883053,9
79176,OC1C2C3OC(C23)C1=O,3.3269,63.75,-0.2381,-0.0352,0.2029,0.113007,27.029,-457.724701,-457.717784,-457.71684,-457.75615,9
79177,CC1C(O)C2CC3C2N13,1.0589,76.73,-0.2261,0.0624,0.2885,0.172623,31.413,-403.107556,-403.099798,-403.098854,-403.139322,9
79178,CC1C2C3C(CN23)C1O,2.1818,76.9,-0.2253,0.0629,0.2882,0.172827,31.244,-403.108489,-403.100817,-403.099872,-403.140194,9
79179,CC1C2C3C(CN23)N1C,1.4742,81.23,-0.2046,0.0789,0.2834,0.184232,31.85,-383.218953,-383.211058,-383.210114,-383.250839,9
79180,CC1C2C3CC(C1O)N23,1.9637,76.35,-0.2306,0.0556,0.2862,0.173002,31.356,-403.113156,-403.105331,-403.104387,-403.145099,9
79181,CC1C2C3CC(C23)C1C,0.3014,87.21,-0.2474,0.0809,0.3283,0.208106,33.428,-351.142045,-351.133994,-351.13305,-351.173919,9
79182,CC1C2C3CC(C23)C1O,1.3455,80.22,-0.2469,0.0664,0.3133,0.184582,32.196,-387.068355,-387.060498,-387.059554,-387.100203,9
79183,CC1C2C3OC(C23)C1C,1.6409,79.9,-0.2218,0.0774,0.2992,0.183862,31.943,-387.061697,-387.053894,-387.05295,-387.093481,9
79184,CC1C2C3OC(C23)C1O,2.3486,72.6,-0.2341,0.0625,0.2966,0.160713,30.333,-422.989582,-422.982149,-422.981205,-423.021204,9
79185,CC1C2CC3C(C1O)N23,2.1035,76.56,-0.2304,0.0584,0.2888,0.173099,31.224,-403.115097,-403.107401,-403.106456,-403.146762,9
79186,CC1C2CC3C2C3C1O,1.3502,80.45,-0.2482,0.0682,0.3164,0.18461,32.114,-387.070105,-387.062329,-387.061385,-387.101764,9
79187,CC1C2CN3C2C3C1O,3.0925,76.68,-0.2238,0.059,0.2828,0.172896,31.282,-403.105632,-403.097954,-403.09701,-403.137246,9
79188,CC1C2OC3C2C3C1O,2.3825,72.59,-0.236,0.07,0.306,0.160721,30.29,-422.991481,-422.984071,-422.983127,-423.022995,9
79189,CC1C2OC3C2C3N1C,2.124,78.0,-0.1985,0.0745,0.273,0.171434,31.303,-403.093118,-403.085324,-403.08438,-403.125013,9
79190,OC1C2C3C(CN23)C1O,2.4088,69.18,-0.2374,0.043,0.2805,0.149874,29.426,-439.034907,-439.027722,-439.026778,-439.066237,9
79191,OC1C2C3CC(C1O)N23,2.2192,68.81,-0.244,0.0509,0.2949,0.150044,29.45,-439.042655,-439.035436,-439.034492,-439.074012,9
79192,OC1C2C3CC(C23)C1O,2.737,72.57,-0.2455,0.0657,0.3112,0.16183,30.188,-423.000388,-422.993154,-422.99221,-423.031653,9
79193,OC1C2C3OC(C23)C1O,3.0642,65.21,-0.2421,0.0599,0.302,0.137835,28.318,-458.91889,-458.912088,-458.911144,-458.949775,9
79194,CC12C(O)C1C1CC2C1,1.2702,82.05,-0.2345,0.0778,0.3124,0.184247,32.47,-387.044567,-387.03671,-387.035766,-387.076258,9
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79209,CC1C2C3N2CC13C#C,1.4335,82.09,-0.2356,0.0289,0.2645,0.147158,31.493,-364.713356,-364.705423,-364.704479,-364.745465,9
79210,CC1C2C3N2CC13C#N,3.06,76.39,-0.2603,0.0071,0.2674,0.136955,29.356,-380.819672,-380.81211,-380.811166,-380.851596,9
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79212,CC1C2C3OC1(C#C)C23,1.7758,78.41,-0.237,0.0156,0.2526,0.134324,31.01,-384.58881,-384.580999,-384.580055,-384.620781,9
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79216,CN1C2C3CC1(C#C)C23,1.0049,82.63,-0.213,0.0284,0.2414,0.146788,31.605,-364.704336,-364.696459,-364.695515,-364.736278,9
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79218,NC1C2C3CC1(C#N)N23,4.3569,73.25,-0.2547,-0.0056,0.2492,0.126385,28.882,-396.876945,-396.869585,-396.868641,-396.908594,9
79219,NC1C2C3N2CC13C#N,2.264,73.37,-0.2492,0.006,0.2552,0.126236,28.908,-396.867573,-396.860239,-396.859295,-396.8992,9
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79226,OC1C2C3N2CC13C#C,2.4807,75.13,-0.2367,0.0248,0.2615,0.123865,30.05,-400.641997,-400.634442,-400.633498,-400.673713,9
79227,OC1C2C3N2CC13C#N,2.2935,69.6,-0.2617,0.0036,0.2653,0.113631,27.915,-416.748022,-416.740844,-416.739899,-416.77955,9
79228,OC1C2C3NC1(C#N)C23,4.6934,69.43,-0.2514,-0.0007,0.2506,0.114242,27.646,-416.74509,-416.738134,-416.73719,-416.776387,9
79229,OC1C2C3OC1(C#C)C23,2.1311,71.19,-0.2459,0.0091,0.2549,0.1115,29.142,-420.519504,-420.512244,-420.5113,-420.550968,9
79230,OC1C2C3OC1(C#N)C23,4.8113,65.55,-0.2675,-0.0138,0.2536,0.101088,27.144,-436.622203,-436.615275,-436.614331,-436.653515,9
79231,CC12C3C(O)C1(C)CN23,1.5819,78.37,-0.2276,0.0607,0.2883,0.170078,34.06,-403.089234,-403.080526,-403.079582,-403.121815,9
79232,CC12C3C(O)C1(O)CN23,1.6532,71.42,-0.2359,0.0509,0.2868,0.147011,32.285,-439.018067,-439.009859,-439.008915,-439.050256,9
79233,CC12C3CC1(C)C(O)C23,1.8497,82.19,-0.2357,0.0702,0.3059,0.181751,34.908,-387.050037,-387.041184,-387.04024,-387.082739,9
79234,CC12C3CC1(O)C(O)C23,2.0375,74.96,-0.2418,0.0617,0.3035,0.158824,33.067,-422.979312,-422.971026,-422.970082,-423.0115,9
79235,CC12C3OC1(C)C(O)C23,0.9916,74.74,-0.222,0.0672,0.2892,0.157463,33.556,-422.965376,-422.956742,-422.955798,-422.997968,9
79236,CC12CC3C(C1O)C23O,0.6969,74.54,-0.238,0.0651,0.3031,0.158164,33.799,-422.972914,-422.964319,-422.963375,-423.005417,9
79237,CC12NC3C(C1O)C23O,3.4571,70.97,-0.2197,0.0579,0.2776,0.147513,32.341,-439.012336,-439.004221,-439.003277,-439.044401,9
79238,CC12OC3C(C1O)C23O,2.3085,67.13,-0.235,0.0599,0.2949,0.134457,31.832,-458.894952,-458.886868,-458.885924,-458.92704,9
79239,CC1C2C3CC1(C)C23C,0.4576,89.7,-0.2306,0.0858,0.3164,0.205035,36.283,-351.124767,-351.115543,-351.114599,-351.157855,9
79240,CC1C2C3CC1(C)C23O,1.3377,82.02,-0.2302,0.0672,0.2974,0.181505,35.082,-387.043685,-387.034799,-387.033855,-387.076446,9
79241,CC1C2C3CC1(O)C23C,0.8285,82.42,-0.228,0.0727,0.3007,0.181292,35.239,-387.050188,-387.041082,-387.040138,-387.083325,9
79242,CC1C2C3CC1(O)C23O,1.6992,74.74,-0.2262,0.0626,0.2888,0.157791,33.991,-422.968023,-422.959312,-422.958368,-423.000727,9
79243,CC1C2C3OC1(C)C23C,1.7642,82.21,-0.2224,0.0868,0.3092,0.18073,34.976,-387.044785,-387.035761,-387.034817,-387.077759,9
79244,CC1C2C3OC1(C)C23O,0.9072,74.69,-0.225,0.0644,0.2894,0.157293,33.661,-422.964273,-422.955643,-422.954699,-422.996867,9
79245,CC1C2N3CC1(C)C23C,1.8999,85.77,-0.2263,0.0794,0.3057,0.193288,35.502,-367.165463,-367.156308,-367.155364,-367.198569,9
79246,CC1C2N3CC1(O)C23C,2.0187,78.61,-0.2222,0.0629,0.2851,0.169392,34.5,-403.090166,-403.081052,-403.080108,-403.12358,9
79247,CC1N2C3CC1(C)C23C,1.7416,85.83,-0.2251,0.0822,0.3073,0.193346,35.488,-367.167931,-367.158827,-367.157883,-367.200933,9
79248,CC1N2C3CC1(O)C23C,2.266,78.79,-0.2285,0.067,0.2955,0.169926,34.202,-403.094309,-403.08553,-403.084586,-403.127027,9
79249,CN1C2C3CC1(C)C23C,0.6656,86.6,-0.2013,0.0884,0.2897,0.193119,35.526,-367.157622,-367.14854,-367.147596,-367.190567,9
79250,OC1C2C3CC1(O)C23O,1.3533,67.54,-0.2274,0.0604,0.2877,0.134903,32.348,-458.898281,-458.890125,-458.889181,-458.930298,9
79251,CC12CC3C(C1)C3C2O,1.5753,79.86,-0.249,0.0743,0.3233,0.184953,32.145,-387.108227,-387.100565,-387.099621,-387.139593,9
79252,CC12CC3C(C1O)N3C2,1.3814,76.09,-0.2347,0.0627,0.2974,0.173297,31.238,-403.145779,-403.13821,-403.137266,-403.17714,9
79253,CC12CC3C(O1)C3C2O,1.6566,72.58,-0.2348,0.0825,0.3173,0.160962,30.464,-423.031846,-423.024548,-423.023604,-423.062966,9
79254,CC12OC3C(O1)C3C2O,1.3309,65.08,-0.2361,0.0791,0.3152,0.136683,29.028,-458.953805,-458.946729,-458.945785,-458.984839,9
79255,CC1C2C3CC1(C)CC23,0.0477,87.23,-0.2581,0.0821,0.3402,0.208363,33.369,-351.181159,-351.173256,-351.172311,-351.212707,9
79256,CC1C2C3CC1(C)CN23,1.7737,83.41,-0.2301,0.0752,0.3054,0.1968,32.422,-367.220936,-367.21314,-367.212196,-367.25246,9
79257,CC1C2C3CC1(C)OC23,1.3412,79.85,-0.2257,0.0836,0.3093,0.183996,32.089,-387.102345,-387.094595,-387.093651,-387.133899,9
79258,CC1C2C3CC1(O)CC23,1.2854,79.94,-0.2536,0.0713,0.3249,0.18487,32.197,-387.105592,-387.097941,-387.096997,-387.136943,9
79259,CC1C2C3CC1(O)CN23,1.4189,76.16,-0.2266,0.0624,0.289,0.173224,31.286,-403.143617,-403.136072,-403.135128,-403.174937,9
79260,CC1C2C3OC1(C)OC23,1.5073,72.38,-0.235,0.0833,0.3183,0.159797,30.595,-423.028404,-423.020876,-423.019932,-423.059877,9
79261,CC1N2C3CC1(C)CC23,1.607,83.56,-0.2307,0.0787,0.3094,0.196754,32.452,-367.223394,-367.215616,-367.214672,-367.254878,9
79262,CC1N2C3CC1(O)CC23,2.3189,76.35,-0.234,0.0649,0.2989,0.173068,31.366,-403.146328,-403.138774,-403.137829,-403.177652,9
79263,OC1C2C3CC1(O)CC23,1.991,72.69,-0.253,0.0638,0.3168,0.161537,30.75,-423.032884,-423.025583,-423.024639,-423.063927,9
79264,OC1C2C3CC1(O)CN23,2.2174,68.99,-0.2314,0.0538,0.2852,0.149826,29.884,-439.069093,-439.061881,-439.060937,-439.100122,9
79265,CC1C2C3CC1(C=O)C23,2.9189,79.63,-0.2473,-0.0284,0.219,0.158869,31.158,-385.851388,-385.84333,-385.842386,-385.884133,9
79266,CC1C2C3CC1(C=O)N23,2.898,75.5,-0.2538,-0.0388,0.215,0.147333,30.249,-401.900285,-401.892278,-401.891334,-401.933142,9
79267,CC1C2C3N2CC13C=O,2.69,75.9,-0.2448,-0.0362,0.2086,0.147071,30.321,-401.887613,-401.879611,-401.878667,-401.920435,9
79268,CC1C2C3OC1(C=O)C23,4.0632,72.36,-0.2431,-0.0379,0.2052,0.134247,29.849,-421.762983,-421.755157,-421.754213,-421.795422,9
79269,CC1N2C3CC1(C=O)C23,1.1302,75.73,-0.2412,-0.0378,0.2034,0.147136,30.302,-401.889885,-401.881935,-401.880991,-401.922631,9
79270,CN1C2C3CC1(C=O)C23,2.6563,76.24,-0.223,-0.0378,0.1852,0.146777,30.448,-401.88128,-401.87334,-401.872396,-401.913864,9
79271,OC1C2C3CC1(C=O)C23,2.2146,72.26,-0.2534,-0.0343,0.2191,0.135673,29.661,-421.78108,-421.773377,-421.772432,-421.813556,9
79272,OC1C2C3CC1(C=O)N23,1.3683,68.35,-0.2589,-0.0442,0.2147,0.124028,28.834,-437.827936,-437.820278,-437.819334,-437.860378,9
79273,OC1C2C3N2CC13C=O,2.2968,68.81,-0.2523,-0.0387,0.2136,0.12382,28.911,-437.815777,-437.808177,-437.807233,-437.848065,9
79274,OC1C2C3NC1(C=O)C23,3.4579,68.82,-0.237,-0.0429,0.1941,0.124638,28.436,-437.817343,-437.810064,-437.809119,-437.849215,9
79275,OC1C2C3OC1(C=O)C23,4.0453,65.1,-0.2497,-0.0426,0.2071,0.111409,27.996,-457.693768,-457.686483,-457.685539,-457.725702,9
79276,CC1C2C3CC1C(=O)C23,3.3076,77.8,-0.2297,-0.003,0.2267,0.162007,29.212,-385.924439,-385.917315,-385.916371,-385.955694,9
79277,CC1C2C3N2CC1C3=O,2.6303,73.82,-0.2388,-0.0208,0.2181,0.150168,28.353,-401.960651,-401.953639,-401.952694,-401.991834,9
79278,CC1C2C3NC1C(=O)C23,2.4249,74.2,-0.2135,-0.0116,0.202,0.150524,28.581,-401.960256,-401.953224,-401.952279,-401.991479,9
79279,CC1C2C3OC1C(=O)C23,3.1672,70.45,-0.2252,-0.0175,0.2077,0.137512,27.905,-421.837071,-421.830135,-421.829191,-421.868238,9
79280,CC1C2CC3C(N13)C2=O,2.647,74.3,-0.2377,-0.0189,0.2189,0.150141,28.393,-401.962574,-401.95557,-401.954626,-401.993743,9
79281,CN1C2C3CC1C(=O)C23,3.6985,74.54,-0.211,-0.0075,0.2036,0.149924,28.517,-401.951153,-401.944156,-401.943212,-401.982275,9
79282,OC1C2C3CC1C(=O)C23,2.2667,70.88,-0.2337,-0.0069,0.2268,0.138527,27.932,-421.850182,-421.843351,-421.842407,-421.88117,9
79283,OC1C2C3N2CC1C3=O,3.0951,66.81,-0.2412,-0.0209,0.2203,0.126551,27.122,-437.882524,-437.875778,-437.874834,-437.913483,9
79284,OC1C2C3NC1C(=O)C23,2.7275,66.94,-0.2223,-0.0193,0.2029,0.127547,26.84,-437.887876,-437.881363,-437.880418,-437.918624,9
79285,OC1C2C3OC1C(=O)C23,2.7755,63.25,-0.2325,-0.0257,0.2068,0.114358,26.344,-457.762568,-457.756078,-457.755133,-457.793333,9
79286,CC1C2C3C(C)C1CN23,1.743,83.69,-0.2304,0.083,0.3135,0.197179,32.055,-367.211913,-367.203984,-367.20304,-367.244015,9
79287,CC1C2C3C(O)C1CN23,1.2331,76.25,-0.2371,0.0636,0.3007,0.173622,30.898,-403.1381,-403.130433,-403.129488,-403.16986,9
79288,CC1C2C3CC1C(C)C23,0.0687,87.5,-0.2571,0.0919,0.349,0.208818,32.914,-351.177171,-351.169283,-351.168339,-351.208901,9
79289,CC1C2C3CC1C(C)N23,1.5869,83.82,-0.232,0.0895,0.3215,0.197212,32.01,-367.219083,-367.211329,-367.210385,-367.250727,9
79290,CC1C2C3CC1C(O)C23,1.2362,80.32,-0.2525,0.0778,0.3303,0.185347,31.616,-387.103229,-387.09565,-387.094705,-387.134667,9
79291,CC1C2C3OC1C(C)C23,1.4437,79.99,-0.2269,0.0918,0.3187,0.184708,31.449,-387.096476,-387.08882,-387.087876,-387.128074,9
79292,CC1C2C3OC1C(O)C23,0.6993,72.84,-0.2281,0.0682,0.2962,0.161256,30.143,-423.02059,-423.013231,-423.012287,-423.051932,9
79293,CC1C2CC3C(C2O)N13,2.7578,76.79,-0.2369,0.0702,0.307,0.17361,30.741,-403.14476,-403.137314,-403.13637,-403.176114,9
79294,OC1C2C3C(O)C1CN23,2.6851,68.89,-0.2353,0.0529,0.2882,0.151185,28.585,-439.069232,-439.062471,-439.061527,-439.099894,9
79295,OC1C2C3CC1C(O)C23,2.0331,73.14,-0.2454,0.0736,0.319,0.161907,30.366,-423.028109,-423.020801,-423.019856,-423.059308,9
79296,OC1C2C3OC1C(O)C23,2.0821,64.92,-0.2356,0.0657,0.3013,0.138,28.725,-458.946096,-458.939089,-458.938145,-458.97718,9
79297,CC1C2C3CC1C23C#C,0.8534,88.72,-0.2224,0.0389,0.2613,0.159132,32.271,-348.67917,-348.671102,-348.670158,-348.711419,9
79298,CC1C2C3CC1C23C#N,4.5705,82.31,-0.2593,0.018,0.2772,0.149144,29.961,-364.786582,-364.778923,-364.777979,-364.818648,9
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79323,OC1C2C3CC1C23C=O,2.38,74.83,-0.2448,-0.0185,0.2263,0.13608,29.496,-421.787421,-421.779733,-421.778789,-421.819754,9
79324,OC1C2C3OC1C23C=O,2.5734,66.78,-0.2507,-0.0335,0.2172,0.112097,27.674,-457.701006,-457.693744,-457.6928,-457.73304,9
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79326,CC1C2C3CC1C=CC23,0.44,85.15,-0.2188,0.0268,0.2456,0.186501,30.18,-349.978313,-349.971312,-349.970368,-350.009094,9
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79329,OC1C2C3CC1C=CC23,0.8957,78.01,-0.2213,0.0204,0.2417,0.163066,28.901,-385.903164,-385.896451,-385.895507,-385.933694,9
79330,OC1C2C3OC1C=CC23,1.5113,70.27,-0.2259,0.0046,0.2305,0.138847,27.466,-421.821128,-421.814676,-421.813732,-421.851523,9
79331,CC12CC3CC1C2C3O,1.707,80.5,-0.2482,0.0741,0.3223,0.185028,32.086,-387.108288,-387.100541,-387.099597,-387.13988,9
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79335,CC12OC3OC1C2C3O,1.9352,65.53,-0.235,0.0818,0.3168,0.136974,28.843,-458.950859,-458.943747,-458.942803,-458.982053,9
79336,CC1C2C3CC1CC23C,0.0745,88.32,-0.2484,0.0924,0.3408,0.208528,33.238,-351.182591,-351.174615,-351.17367,-351.214339,9
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79338,CC1C2C3CC1OC23C,1.3182,80.88,-0.224,0.0944,0.3184,0.184152,31.974,-387.10375,-387.095928,-387.094984,-387.135481,9
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79341,CC1C2C3OC1OC23C,1.7866,73.31,-0.2335,0.0953,0.3287,0.160189,30.361,-423.026707,-423.019158,-423.018214,-423.058267,9
79342,CC1C2CC3N1C3(C)C2,1.4577,84.71,-0.2307,0.0913,0.3221,0.196754,32.449,-367.227189,-367.219325,-367.218381,-367.258877,9
79343,CC1C2N3CC1CC23C,1.5991,84.67,-0.2313,0.0893,0.3207,0.196696,32.464,-367.224777,-367.216876,-367.215932,-367.256526,9
79344,OC1C2C3CC1CC23O,2.0656,73.52,-0.2391,0.0754,0.3145,0.161371,30.863,-423.028596,-423.021214,-423.02027,-423.05977,9
79345,OC1C2C3OC1CC23O,2.045,65.62,-0.2274,0.0694,0.2969,0.137443,29.201,-458.947145,-458.940118,-458.939174,-458.978092,9
79346,CC1C2C3CC1CCC23,0.0473,87.11,-0.253,0.0806,0.3336,0.210358,31.617,-351.182996,-351.175451,-351.174506,-351.214567,9
79347,CC1C2C3CC1COC23,1.4605,80.11,-0.2177,0.0807,0.2984,0.186057,30.149,-387.098129,-387.090825,-387.089881,-387.129557,9
79348,CC1C2C3CC1OCC23,1.4995,80.37,-0.2289,0.0836,0.3125,0.185998,30.286,-387.102478,-387.095129,-387.094184,-387.133904,9
79349,CC1C2C3CCC1OC23,1.4011,79.36,-0.2181,0.0779,0.296,0.186371,30.18,-387.099872,-387.092625,-387.091681,-387.131108,9
79350,CC1C2C3COC1CN23,0.8278,76.51,-0.2215,0.0808,0.3023,0.174346,29.354,-403.140025,-403.132848,-403.131904,-403.171239,9
79351,CC1C2C3COC1OC23,2.1493,72.46,-0.2317,0.0809,0.3126,0.162161,28.652,-423.026094,-423.01907,-423.018125,-423.057218,9
79352,CC1C2C3OC1COC23,1.3322,72.94,-0.2193,0.0804,0.2997,0.161762,28.774,-423.014981,-423.007914,-423.006969,-423.0462,9
79353,CC1C2CC3C(CO2)N13,0.7503,76.91,-0.2209,0.0862,0.3071,0.174143,29.477,-403.14251,-403.135309,-403.134364,-403.173773,9
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79355,OC1C2C3CC1CCC23,1.6879,79.67,-0.2513,0.0746,0.3259,0.186866,30.477,-387.109133,-387.101823,-387.100879,-387.140509,9
79356,OC1C2C3CC1CCN23,2.3704,76.65,-0.22,0.0694,0.2894,0.174835,29.634,-403.143512,-403.136322,-403.135378,-403.174793,9
79357,OC1C2C3CC1COC23,1.5289,73.15,-0.2233,0.072,0.2954,0.162541,28.917,-423.023254,-423.016222,-423.015278,-423.054428,9
79358,OC1C2C3CC1OCC23,0.2819,73.31,-0.2313,0.0734,0.3047,0.162608,29.001,-423.027406,-423.020368,-423.019424,-423.058506,9
79359,OC1C2C3CCC1CN23,2.1443,76.2,-0.2208,0.0631,0.284,0.17511,29.569,-403.144153,-403.136949,-403.136004,-403.175572,9
79360,OC1C2C3CCC1OC23,0.9162,72.45,-0.221,0.0638,0.2848,0.1628,28.954,-423.024178,-423.017168,-423.016223,-423.055281,9
79361,OC1C2C3COC1CN23,1.1709,68.99,-0.2311,0.0768,0.3078,0.151435,27.636,-439.065341,-439.058713,-439.057769,-439.096005,9
79362,OC1C2C3COC1OC23,2.022,65.06,-0.2396,0.0775,0.3171,0.139047,27.053,-458.951391,-458.944836,-458.943892,-458.982107,9
79363,OC1C2C3NCC1OC23,0.9031,69.15,-0.1917,0.0643,0.256,0.151281,28.438,-439.056415,-439.049499,-439.048554,-439.087426,9
79364,OC1C2C3OC1COC23,0.5862,65.57,-0.2272,0.0741,0.3013,0.138432,27.436,-458.940174,-458.933436,-458.932492,-458.971134,9
79365,CC1C2C3CC2(C#C)C13,0.6717,87.8,-0.2497,0.0425,0.2923,0.158523,32.123,-348.651936,-348.643928,-348.642984,-348.684101,9
79366,CC1C2C3CC2(C#C)N13,1.6578,84.26,-0.2318,0.0233,0.2551,0.146649,31.456,-364.684054,-364.676141,-364.675197,-364.716122,9
79367,CC1C2C3CC2(C#N)C13,4.3027,81.79,-0.2969,0.0222,0.3191,0.148353,29.98,-364.759154,-364.751504,-364.75056,-364.791168,9
79368,CC1C2C3CC2(C#N)N13,4.4773,78.29,-0.253,0.0023,0.2553,0.136394,29.375,-380.788873,-380.781315,-380.780371,-380.820774,9
79369,CC1C2C3NC2(C#N)C13,4.5235,77.9,-0.2504,0.0034,0.2538,0.136768,29.323,-380.789761,-380.782208,-380.781264,-380.821747,9
79370,CC1C2C3OC2(C#C)C13,2.1611,79.74,-0.2345,0.0125,0.247,0.133955,30.942,-384.561883,-384.554031,-384.553087,-384.594016,9
79371,CC1C2C3OC2(C#N)C13,4.7892,73.85,-0.2584,-0.0103,0.2481,0.123646,28.891,-400.664991,-400.657487,-400.656543,-400.696964,9
79372,CC1C2N3CC2(C#C)C13,1.2428,83.81,-0.2411,0.0323,0.2734,0.146787,31.336,-364.68312,-364.675198,-364.674254,-364.715278,9
79373,CC1C2N3CC2(C#N)C13,2.5971,78.0,-0.2598,0.0115,0.2713,0.1365,29.296,-380.788938,-380.781352,-380.780408,-380.820954,9
79374,CN1C2C3CC2(C#C)C13,0.5813,84.47,-0.2107,0.0312,0.2419,0.146492,31.503,-364.678012,-364.670128,-364.669184,-364.709955,9
79375,CN1C2C3CC2(C#N)C13,3.3313,78.53,-0.2318,0.0104,0.2422,0.136289,29.362,-380.784811,-380.777286,-380.776342,-380.81661,9
79376,CN1C2C3NC2(C#C)C13,1.3274,80.51,-0.2172,0.0187,0.2359,0.134937,30.778,-380.709652,-380.701891,-380.700947,-380.741553,9
79377,CN1C2C3NC2(C#N)C13,3.424,74.66,-0.2381,-0.0028,0.2352,0.124685,28.688,-396.814213,-396.806806,-396.805862,-396.845952,9
79378,CN1C2C3OC2(C#C)C13,1.6015,76.44,-0.2262,0.0057,0.2319,0.121825,30.282,-400.585946,-400.578244,-400.5773,-400.61784,9
79379,CN1C2C3OC2(C#N)C13,3.595,70.67,-0.2469,-0.0169,0.2299,0.111422,28.277,-416.688513,-416.681137,-416.680193,-416.72028,9
79380,OC1C2C3CC2(C#C)C13,1.1126,80.2,-0.2503,0.0401,0.2905,0.135096,30.842,-384.577064,-384.569333,-384.568389,-384.609009,9
79381,OC1C2C3CC2(C#N)C13,3.6048,74.36,-0.275,0.0198,0.2948,0.124942,28.68,-400.683996,-400.676635,-400.675691,-400.715771,9
79382,OC1C2C3NC2(C#C)C13,2.5841,76.28,-0.2281,0.0229,0.251,0.123637,30.097,-400.609161,-400.601562,-400.600618,-400.64104,9
79383,OC1C2C3NC2(C#N)C13,4.2256,70.51,-0.2492,0.0011,0.2503,0.113359,28.016,-416.713961,-416.706715,-416.70577,-416.745676,9
79384,OC1C2C3OC2(C#C)C13,2.6345,72.23,-0.2356,0.0104,0.246,0.110568,29.62,-420.486103,-420.478565,-420.477621,-420.517956,9
79385,OC1C2C3OC2(C#N)C13,4.3584,66.52,-0.2589,-0.0126,0.2463,0.100227,27.578,-436.588915,-436.581723,-436.580779,-436.620604,9
79386,OC1C2N3CC2(C#C)C13,1.7354,75.88,-0.2537,0.0278,0.2815,0.123739,29.681,-400.609174,-400.60173,-400.600786,-400.640925,9
79387,OC1C2N3CC2(C#N)C13,2.6979,70.25,-0.273,0.006,0.279,0.113458,27.622,-416.714069,-416.706975,-416.706031,-416.745651,9
79388,CC12C(O)C3C1CC23O,2.295,75.38,-0.2471,0.0679,0.315,0.157879,33.649,-422.954604,-422.94606,-422.945116,-422.987028,9
79389,CC12C(O)C3N1CC23O,2.3303,71.98,-0.2494,0.0649,0.3142,0.146389,32.595,-438.99256,-438.984235,-438.983291,-439.024852,9
79390,CC12CC3C1C(O)C23C,1.6442,82.85,-0.2466,0.0627,0.3093,0.180927,35.138,-387.026798,-387.017716,-387.016772,-387.059927,9
79391,CC12CC3C1C(O)C23O,1.6585,75.31,-0.2418,0.0554,0.2972,0.157549,33.88,-422.953116,-422.944323,-422.943379,-422.986005,9
79392,CC12CN3C1C(O)C23C,1.3754,79.47,-0.2266,0.064,0.2906,0.169396,34.252,-403.060265,-403.051467,-403.050523,-403.092907,9
79393,CC12NC3C1C(O)C23O,1.5005,71.39,-0.2186,0.0495,0.2681,0.1462,33.155,-438.988504,-438.979815,-438.97887,-439.021375,9
79394,CC12OC3C1C(O)C23C,2.2528,75.33,-0.2245,0.0727,0.2972,0.156872,33.705,-422.945274,-422.936596,-422.935651,-422.977848,9
79395,CC12OC3C1C(O)C23O,3.3333,67.9,-0.224,0.0611,0.2851,0.133371,32.461,-458.869287,-458.860901,-458.859956,-458.901623,9
79396,CC1C2C3CC2(C)C13C,0.2827,90.53,-0.2679,0.092,0.3599,0.204486,36.239,-351.101761,-351.092584,-351.09164,-351.134729,9
79397,CC1C2C3CC2(C)C13O,1.1776,83.07,-0.2495,0.0734,0.3228,0.181126,35.005,-387.028846,-387.019958,-387.019014,-387.061554,9
79398,CC1C2C3CC2(O)C13C,1.4204,82.92,-0.2464,0.0732,0.3196,0.181216,34.934,-387.02853,-387.019698,-387.018754,-387.061171,9
79399,CC1C2C3CC2(O)C13O,1.756,75.37,-0.2519,0.0649,0.3167,0.15782,33.688,-422.955608,-422.947065,-422.946121,-422.988001,9
79400,CC1C2C3OC2(C)C13C,1.8635,82.55,-0.2231,0.0851,0.3082,0.180187,35.047,-387.019255,-387.010236,-387.009292,-387.052192,9
79401,CC1C2C3OC2(C)C13O,2.634,75.21,-0.2227,0.065,0.2877,0.156581,33.892,-422.943361,-422.934574,-422.93363,-422.976128,9
79402,CC1C2N3CC2(C)C13C,1.8254,86.84,-0.2213,0.0892,0.3105,0.192776,35.547,-367.136173,-367.12708,-367.126136,-367.169112,9
79403,CC1C2N3CC2(O)C13C,1.8102,79.53,-0.2376,0.0706,0.3082,0.169439,34.225,-403.065386,-403.056619,-403.055675,-403.098029,9
79404,CC1N2C3CC2(C)C13C,1.8189,86.8,-0.2207,0.0897,0.3104,0.192776,35.613,-367.137732,-367.128635,-367.12769,-367.170653,9
79405,CC1N2C3CC2(C)C13O,1.5156,79.67,-0.2372,0.0716,0.3088,0.169405,34.325,-403.067444,-403.058657,-403.057713,-403.100071,9
79406,CN1C2C3CC2(C)C13C,1.1778,87.23,-0.2009,0.086,0.2869,0.192345,35.725,-367.127624,-367.118439,-367.117495,-367.160716,9
79407,CN1C2C3NC2(C)C13C,1.3184,83.44,-0.2067,0.0834,0.2902,0.180962,34.979,-383.164352,-383.155319,-383.154375,-383.197303,9
79408,CN1C2C3OC2(C)C13C,1.6296,79.33,-0.2149,0.0786,0.2935,0.167923,34.502,-403.044267,-403.035268,-403.034324,-403.077254,9
79409,OC1C2C3CC2(O)C13O,1.8528,67.72,-0.2487,0.0598,0.3085,0.134485,32.362,-458.880796,-458.872565,-458.871621,-458.912948,9
79410,CC1C2C3CC2(C3)C1=O,2.685,82.05,-0.234,-0.0174,0.2166,0.159477,30.645,-385.789533,-385.781782,-385.780838,-385.821666,9
79411,CC1C2C3CC2(O3)C1=O,3.4626,74.4,-0.246,-0.0361,0.2099,0.134247,30.075,-421.688968,-421.681208,-421.680264,-421.721157,9
79412,CC1C2N3CC2(C3)C1=O,0.9656,78.25,-0.2168,-0.0273,0.1895,0.147395,30.18,-401.805237,-401.797456,-401.796511,-401.837553,9
79413,CC1N2C3CC2(C3)C1=O,2.6667,78.84,-0.2158,-0.0247,0.1911,0.146874,30.401,-401.825223,-401.817504,-401.81656,-401.857263,9
79414,CN1C2C3CC2(C3)C1=O,3.3092,79.54,-0.2373,0.0176,0.2549,0.148265,29.525,-401.850364,-401.842726,-401.841781,-401.882498,9
79415,CN1C2C3CC2(N3)C1=O,3.7261,76.13,-0.2384,0.0033,0.2417,0.136262,29.195,-417.873994,-417.866328,-417.865383,-417.906236,9
79416,CN1C2C3CC2(O3)C1=N,3.92,76.72,-0.2387,0.0,0.2387,0.134612,30.071,-417.836895,-417.829049,-417.828105,-417.869252,9
79417,CN1C2C3CC2(O3)C1=O,3.7853,72.08,-0.2498,-0.006,0.2438,0.122897,29.004,-437.744444,-437.736735,-437.735791,-437.77677,9
79418,OC1C2C3CC2(C3)C1=O,1.549,74.88,-0.2312,-0.028,0.2032,0.135895,29.368,-421.712821,-421.705346,-421.704402,-421.744725,9
79419,OC1C2C3CC2(N3)C1=O,2.2668,71.29,-0.2372,-0.037,0.2002,0.123953,29.005,-437.739255,-437.731801,-437.730857,-437.771176,9
79420,OC1C2C3CC2(O3)C1=O,2.6907,67.41,-0.2461,-0.0438,0.2023,0.110576,28.826,-457.612106,-457.604636,-457.603692,-457.644021,9
79421,OC1C2N3CC2(C3)C1=O,0.5818,71.11,-0.2194,-0.0387,0.1807,0.123784,28.912,-437.727063,-437.719569,-437.718624,-437.759141,9
79422,CC1C2C3CC2(C=O)C13,3.1009,81.56,-0.2426,-0.0258,0.2168,0.158651,30.909,-385.827013,-385.818992,-385.818048,-385.859582,9
79423,CC1C2C3CC2(C=O)N13,2.3246,77.27,-0.2421,-0.0429,0.1992,0.146575,30.355,-401.857596,-401.849572,-401.848627,-401.89046,9
79424,CC1C2C3OC2(C=O)C13,4.5334,73.88,-0.2452,-0.0371,0.2082,0.133964,29.783,-421.736297,-421.728448,-421.727504,-421.768752,9
79425,CC1C2N3CC2(C=O)C13,2.2813,77.6,-0.2283,-0.0367,0.1916,0.146705,30.291,-401.856417,-401.848436,-401.847491,-401.889055,9
79426,CN1C2C3CC2(C=O)C13,2.3239,78.23,-0.219,-0.0343,0.1847,0.146367,30.343,-401.851612,-401.843572,-401.842628,-401.884648,9
79427,CN1C2C3NC2(C=O)C13,1.6532,73.94,-0.2244,-0.0486,0.1757,0.1349,29.69,-417.885222,-417.877419,-417.876474,-417.917637,9
79428,CN1C2C3OC2(C=O)C13,3.486,70.53,-0.2347,-0.0462,0.1885,0.121515,29.25,-437.759046,-437.751233,-437.750289,-437.791627,9
79429,OC1C2C3CC2(C=O)C13,2.8207,74.18,-0.2468,-0.0285,0.2182,0.13514,29.658,-421.75231,-421.744552,-421.743608,-421.784678,9
79430,OC1C2C3NC2(C=O)C13,1.9985,69.75,-0.2379,-0.0413,0.1966,0.123576,29.021,-437.785838,-437.77814,-437.777196,-437.818304,9
79431,OC1C2C3OC2(C=O)C13,4.4873,66.63,-0.2467,-0.0396,0.2071,0.110486,28.505,-457.660773,-457.653211,-457.652267,-457.692977,9
79432,OC1C2N3CC2(C=O)C13,0.7091,69.82,-0.2393,-0.0424,0.1969,0.123658,28.621,-437.782603,-437.775093,-437.774149,-437.814856,9
79433,CC1C2C3CC(N13)C2=O,2.2568,75.33,-0.2201,-0.012,0.2081,0.149338,28.552,-401.912046,-401.90499,-401.904046,-401.943255,9
79434,CC1C2C3CC2C(=O)C13,3.1873,78.97,-0.2285,-0.0008,0.2276,0.161126,29.283,-385.877448,-385.870296,-385.869351,-385.908724,9
79435,CC1C2C3CN2C1C3=O,2.1853,74.75,-0.2212,-0.0151,0.2062,0.149435,28.469,-401.910519,-401.903448,-401.902504,-401.941774,9
79436,CC1C2C3OC2C(=O)C13,3.582,71.06,-0.2281,-0.0174,0.2107,0.136897,27.938,-421.791348,-421.784389,-421.783445,-421.822546,9
79437,CN1C2C3CC2C(=O)C13,3.7624,75.7,-0.214,-0.0051,0.2089,0.149038,28.642,-401.902175,-401.895125,-401.894181,-401.933347,9
79438,CN1C2C3NC2C(=O)C13,4.464,71.85,-0.2181,-0.0123,0.2059,0.137396,28.089,-417.932361,-417.925406,-417.924461,-417.963469,9
79439,CN1C2C3OC2C(=O)C13,3.7763,67.98,-0.2207,-0.0236,0.1971,0.124695,27.319,-437.814411,-437.807551,-437.806607,-437.84551,9
79440,OC1C2C3CC2C(=O)C13,2.039,71.72,-0.2324,-0.0067,0.2257,0.137587,28.037,-421.800934,-421.794062,-421.793118,-421.831982,9
79441,OC1C2C3CN2C1C3=O,1.9218,67.6,-0.2243,-0.0149,0.2094,0.125802,27.248,-437.834818,-437.828001,-437.827056,-437.865869,9
79442,OC1C2C3NC2C(=O)C13,2.906,67.84,-0.2263,-0.0125,0.2138,0.126096,27.405,-437.831933,-437.825178,-437.824234,-437.862898,9
79443,OC1C2C3OC2C(=O)C13,2.7398,63.92,-0.2331,-0.0238,0.2093,0.113335,26.684,-457.714097,-457.707429,-457.706485,-457.745059,9
79444,CC1C2C3CC(C2O)N13,1.7867,77.98,-0.2215,0.0748,0.2964,0.17294,30.944,-403.092331,-403.084827,-403.083883,-403.123722,9
79445,CC1C2C3CC2C(C)C13,0.0783,89.03,-0.265,0.096,0.361,0.208195,32.87,-351.128988,-351.121099,-351.120155,-351.160737,9
79446,CC1C2C3CC2C(O)C13,1.3105,81.72,-0.2541,0.0784,0.3325,0.184615,31.652,-387.056177,-387.048568,-387.047624,-387.087638,9
79447,CC1C2C3CN2C1C3O,2.6751,77.89,-0.2251,0.0723,0.2974,0.173081,30.828,-403.089561,-403.082047,-403.081103,-403.121055,9
79448,CC1C2C3OC2C(C)C13,1.6623,81.19,-0.2371,0.0801,0.3172,0.183984,31.509,-387.054257,-387.046565,-387.045621,-387.085895,9
79449,CC1C2C3OC2C(O)C13,2.3785,73.49,-0.2411,0.0668,0.3079,0.161101,29.636,-422.983066,-422.975939,-422.974995,-423.014202,9
79450,CC1C2CC3C2C(O)C13,1.5826,81.27,-0.2432,0.0745,0.3178,0.18462,31.746,-387.05233,-387.044668,-387.043724,-387.083909,9
79451,CC1C2CN3C2C(O)C13,2.2805,77.66,-0.2344,0.0836,0.318,0.173307,30.541,-403.089442,-403.082068,-403.081124,-403.120813,9
79452,CC1C2OC3C2C(O)C13,2.1276,73.9,-0.2401,0.0672,0.3073,0.160458,30.242,-422.977595,-422.9702,-422.969256,-423.008976,9
79453,CC1C2OC3C2N(C)C13,1.6146,78.04,-0.2146,0.0783,0.2929,0.171909,30.874,-403.08751,-403.079858,-403.078913,-403.119217,9
79454,CN1C2C3OC2C(O)C13,2.3967,70.27,-0.219,0.0557,0.2747,0.149016,28.963,-439.009843,-439.002829,-439.001885,-439.040874,9
79455,OC1C2C3CC2C(O)C13,2.335,73.68,-0.2438,0.0643,0.3081,0.161022,30.617,-422.978305,-422.970871,-422.969927,-423.009698,9
79456,OC1C2C3CN2C1C3O,2.2394,70.48,-0.2258,0.0609,0.2867,0.14959,29.622,-439.016485,-439.00921,-439.008266,-439.047756,9
79457,OC1C2C3OC2C(O)C13,1.773,66.16,-0.2451,0.0624,0.3075,0.137629,28.35,-458.906059,-458.899231,-458.898287,-458.936936,9
79458,CC12CC3CC1C3C2O,1.4569,81.17,-0.2495,0.0706,0.3201,0.184315,32.117,-387.064863,-387.057108,-387.056164,-387.096466,9
79459,CC12CC3CN1C3C2O,1.286,78.05,-0.2262,0.0671,0.2933,0.172447,31.399,-403.099837,-403.092134,-403.09119,-403.131434,9
79460,CC12CC3OC1C3C2O,0.6509,73.39,-0.236,0.0636,0.2996,0.159977,30.872,-422.983706,-422.976097,-422.975153,-423.015294,9
79461,CC12CN3CC1C3C2O,1.4787,77.41,-0.2263,0.0649,0.2913,0.172636,31.317,-403.091414,-403.08374,-403.082796,-403.123022,9
79462,CC12OC3CC1C3C2O,1.8939,74.09,-0.2385,0.0803,0.3188,0.160407,30.335,-422.9933,-422.985983,-422.985039,-423.024534,9
79463,CC1C2C3CC1(C)C2O3,1.7813,80.99,-0.2324,0.0853,0.3177,0.183484,32.049,-387.057197,-387.049364,-387.04842,-387.088953,9
79464,CC1C2C3CC1(O)C2O3,2.6428,73.49,-0.2353,0.0686,0.3039,0.159703,31.005,-422.981157,-422.97348,-422.972535,-423.012872,9
79465,CC1C2C3CC2C1(C)C3,0.1423,88.91,-0.2643,0.0896,0.3539,0.207607,33.391,-351.136182,-351.128166,-351.127221,-351.167998,9
79466,CC1C2C3CC2C1(C)O3,1.3714,81.83,-0.2361,0.0885,0.3246,0.183075,32.226,-387.063742,-387.055856,-387.054912,-387.095504,9
79467,CC1C2C3CC2C1(O)C3,1.3271,81.43,-0.245,0.0762,0.3212,0.18397,32.301,-387.061645,-387.053815,-387.052871,-387.093368,9
79468,CC1N2C3CC2C1(C)C3,1.5423,85.01,-0.22,0.0868,0.3068,0.195994,32.628,-367.173009,-367.165059,-367.164115,-367.204859,9
79469,CC1N2C3CC2C1(O)C3,2.0314,77.68,-0.2214,0.0721,0.2935,0.172291,31.556,-403.098296,-403.090529,-403.089585,-403.130037,9
79470,CN1C2C3CC1(C)C2O3,1.2633,77.77,-0.2115,0.075,0.2864,0.171592,31.278,-403.0874,-403.079787,-403.078843,-403.118824,9
79471,OC1C2C3CC1(O)C2O3,1.1663,66.21,-0.2263,0.0695,0.2958,0.136657,29.457,-458.91012,-458.90295,-458.902006,-458.941215,9
79472,OC1C2C3CC2C1(O)C3,1.3203,74.11,-0.248,0.0742,0.3222,0.160794,30.836,-422.991418,-422.984028,-422.983084,-423.022621,9
79473,OC1C2C3CN2CC13O,2.1796,70.41,-0.222,0.0508,0.2728,0.14929,29.844,-439.012976,-439.00578,-439.004836,-439.04404,9
79474,CC1C2C3CC2C13C#C,0.6086,87.31,-0.2499,0.041,0.2909,0.158542,32.112,-348.652449,-348.644425,-348.643481,-348.68462,9
79475,CC1C2C3CC2C13C#N,4.2362,81.4,-0.2964,0.0207,0.3171,0.148369,29.973,-364.75967,-364.752007,-364.751062,-364.791684,9
79476,CC1C2C3CN2C13C#C,1.7717,83.71,-0.2337,0.0203,0.254,0.146749,31.358,-364.682449,-364.674522,-364.673577,-364.714559,9
79477,CC1C2C3CN2C13C#N,4.4523,77.82,-0.2553,-0.0009,0.2543,0.136512,29.269,-380.787152,-380.779597,-380.778653,-380.819063,9
79478,CC1C2C3NC2C13C#N,5.3499,77.63,-0.2475,0.017,0.2645,0.136878,29.278,-380.791162,-380.783613,-380.782669,-380.823113,9
79479,CC1C2C3OC2C13C#C,2.0127,79.33,-0.2355,0.0298,0.2654,0.133973,30.987,-384.56298,-384.555095,-384.554151,-384.595138,9
79480,CC1C2C3OC2C13C#N,4.5735,73.57,-0.258,0.0081,0.2661,0.123796,28.835,-400.668554,-400.661045,-400.660101,-400.700524,9
79481,CC1N2C3CC2C13C#C,1.2344,83.25,-0.2402,0.0315,0.2717,0.146705,31.431,-364.685361,-364.677403,-364.676459,-364.717537,9
79482,CC1N2C3CC2C13C#N,2.4361,77.54,-0.2587,0.0107,0.2694,0.136423,29.38,-380.791316,-380.783709,-380.782765,-380.823317,9
79483,CN1C2C3CC2C13C#C,1.1991,83.79,-0.2157,0.0253,0.2409,0.146545,31.392,-364.677673,-364.669799,-364.668854,-364.709664,9
79484,CN1C2C3CC2C13C#N,4.2254,77.94,-0.2358,0.0036,0.2394,0.136231,29.345,-380.782726,-380.775188,-380.774244,-380.814579,9
79485,CN1C2C3NC2C13C#C,1.5865,80.04,-0.2201,0.0215,0.2417,0.134904,30.751,-380.708792,-380.701011,-380.700067,-380.740746,9
79486,CN1C2C3NC2C13C#N,5.1109,74.23,-0.2398,-0.0004,0.2394,0.124633,28.688,-396.813036,-396.805604,-396.804659,-396.844832,9
79487,CN1C2C3OC2C13C#C,1.4425,76.01,-0.2287,0.0139,0.2427,0.121798,30.288,-400.586011,-400.578276,-400.577332,-400.617977,9
79488,CN1C2C3OC2C13C#N,4.0786,70.28,-0.2497,-0.0088,0.241,0.111461,28.25,-416.689347,-416.681954,-416.681009,-416.721159,9
79489,NC1C2C3CN2C13C#N,4.3809,74.2,-0.2552,-0.0012,0.254,0.125723,28.75,-396.830483,-396.823025,-396.822081,-396.86234,9
79490,OC1C2C3CC2C13C#C,1.6161,79.88,-0.2477,0.0343,0.282,0.135203,30.806,-384.577648,-384.569921,-384.568976,-384.609576,9
79491,OC1C2C3CC2C13C#N,5.2089,74.29,-0.2781,0.0209,0.299,0.124864,28.729,-400.683735,-400.676295,-400.675351,-400.715587,9
79492,OC1C2C3CN2C13C#C,1.2996,76.58,-0.2382,0.0146,0.2528,0.123318,30.043,-400.606284,-400.59864,-400.597696,-400.638172,9
79493,OC1C2C3CN2C13C#N,3.2515,70.83,-0.2597,-0.006,0.2537,0.113068,27.942,-416.710649,-416.703385,-416.70244,-416.742337,9
79494,OC1C2C3NC2C13C#N,6.3385,70.58,-0.2462,0.0171,0.2633,0.113359,28.045,-416.714544,-416.70722,-416.706275,-416.74633,9
79495,OC1C2C3OC2C13C#C,2.7051,72.27,-0.2357,0.03,0.2657,0.110495,29.716,-420.486485,-420.478862,-420.477918,-420.51842,9
79496,OC1C2C3OC2C13C#N,5.5578,66.6,-0.2576,0.008,0.2656,0.100222,27.623,-436.591646,-436.584357,-436.583413,-436.623453,9
79497,CC1C2C3CC2C13C=O,2.7208,80.72,-0.243,-0.03,0.2131,0.158434,30.959,-385.826284,-385.818178,-385.817233,-385.85908,9
79498,CC1C2C3CN2C13C=O,2.4994,76.92,-0.2448,-0.0434,0.2014,0.146652,30.241,-401.855608,-401.84758,-401.846636,-401.888556,9
79499,CC1C2C3OC2C13C=O,2.1655,72.75,-0.2366,-0.0363,0.2003,0.134072,29.792,-421.738318,-421.730399,-421.729455,-421.770953,9
79500,CC1N2C3CC2C13C=O,1.5609,76.82,-0.227,-0.0399,0.1871,0.146528,30.37,-401.857955,-401.849912,-401.848968,-401.890767,9
79501,CN1C2C3CC2C13C=O,2.2275,77.21,-0.2265,-0.0392,0.1874,0.146547,30.238,-401.852692,-401.844782,-401.843838,-401.885142,9
79502,CN1C2C3NC2C13C=O,3.8806,73.65,-0.2281,-0.0399,0.1882,0.134642,29.718,-417.88025,-417.872325,-417.871381,-417.913034,9
79503,CN1C2C3OC2C13C=O,3.0643,69.61,-0.2396,-0.048,0.1915,0.121648,29.199,-437.758894,-437.751077,-437.750133,-437.791454,9
79504,OC1C2C3CC2C13C=O,2.33,73.22,-0.2456,-0.0343,0.2114,0.135247,29.561,-421.751654,-421.743894,-421.74295,-421.784171,9
79505,OC1C2C3CN2C13C=O,3.3586,69.77,-0.2487,-0.045,0.2037,0.12317,29.006,-437.778376,-437.770607,-437.769663,-437.810989,9
79506,OC1C2C3OC2C13C=O,2.6837,65.75,-0.2442,-0.0412,0.203,0.110537,28.503,-457.658874,-457.651212,-457.650268,-457.691504,9
79507,CC1C2C3CC2C3C1=O,2.9923,79.5,-0.2306,-0.0104,0.2202,0.16093,29.322,-385.877815,-385.870491,-385.869547,-385.909478,9
79508,CC1C2C3CN2C3C1=O,3.1962,76.15,-0.2393,-0.0247,0.2146,0.149065,28.662,-401.902554,-401.895306,-401.894361,-401.934185,9
79509,CC1C2C3OC2C3C1=O,1.9206,71.32,-0.2334,-0.0241,0.2093,0.136169,28.374,-421.78481,-421.777596,-421.776652,-421.816477,9
79510,CC1N2C3CC2C3C1=O,2.1619,75.94,-0.2213,-0.0177,0.2035,0.14886,28.774,-401.908441,-401.901223,-401.900279,-401.93996,9
79511,CN1C2C3CC2C3C1=O,3.6868,76.99,-0.2259,0.0217,0.2476,0.149467,28.591,-401.934821,-401.927372,-401.926427,-401.96724,9
79512,CN1C2C3NC2C3C1=O,2.1544,73.01,-0.2291,0.0133,0.2423,0.137839,28.014,-417.965675,-417.958261,-417.957317,-417.998516,9
79513,CN1C2C3OC2C3C1=O,2.7097,69.02,-0.2378,0.0079,0.2456,0.124559,27.668,-437.841528,-437.834128,-437.833184,-437.874583,9
79514,OC1C2C3CC2C3C1=O,2.4341,72.37,-0.2368,-0.0221,0.2147,0.137645,27.842,-421.799636,-421.792679,-421.791735,-421.83103,9
79515,OC1C2C3CN2C3C1=O,3.9663,68.92,-0.2353,-0.0385,0.1968,0.125796,27.228,-437.820868,-437.813978,-437.813034,-437.852297,9
79516,OC1C2C3OC2C3C1=O,1.0589,64.33,-0.2396,-0.0358,0.2038,0.112818,26.908,-457.705878,-457.69902,-457.698076,-457.737302,9
79517,CC1C2C3CC2C3C1C,0.2032,88.84,-0.2834,0.0835,0.3668,0.207859,32.975,-351.128172,-351.120143,-351.119198,-351.160291,9
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79519,CC1C2C3OC2C3C1C,2.2362,80.65,-0.2239,0.0687,0.2926,0.183354,31.929,-387.037094,-387.029186,-387.028242,-387.069238,9
79520,CC1C2C3OC2C3C1O,3.0763,73.84,-0.2267,0.0577,0.2844,0.159834,30.638,-422.963149,-422.955494,-422.95455,-422.995115,9
79521,OC1C2C3CC2C3C1O,1.2775,74.53,-0.2504,0.0612,0.3116,0.161443,29.92,-422.98288,-422.975491,-422.974547,-423.014641,9
79522,OC1C2C3CN2C3C1O,2.823,70.8,-0.2443,0.0615,0.3059,0.15025,28.575,-439.012379,-439.005474,-439.00453,-439.043484,9
79523,OC1C2C3OC2C3C1O,2.4157,66.51,-0.2309,0.0504,0.2813,0.13685,28.871,-458.890243,-458.882999,-458.882055,-458.921966,9
79524,CC1C2C3CC1CC2O3,1.8614,79.75,-0.2311,0.0817,0.3127,0.186435,29.404,-387.100852,-387.093986,-387.093042,-387.131638,9
79525,CC1C2C3CC2CC1C3,0.2012,87.33,-0.2696,0.0813,0.3509,0.210517,30.849,-351.175874,-351.168777,-351.167833,-351.206777,9
79526,CC1C2C3CC2OC1C3,1.5765,80.32,-0.2342,0.0844,0.3186,0.186277,29.53,-387.098182,-387.091284,-387.09034,-387.128986,9
79527,CC1C2C3CC2OC1O3,2.1051,73.01,-0.2478,0.0858,0.3336,0.162111,28.101,-423.027937,-423.021238,-423.020294,-423.058647,9
79528,CC1C2C3CN1CC2O3,1.6397,76.1,-0.2078,0.0773,0.2851,0.174917,28.486,-403.130691,-403.12401,-403.123066,-403.161333,9
79529,CC1C2C3CN2CC1O3,0.8542,76.9,-0.2074,0.0845,0.2919,0.174415,28.721,-403.128436,-403.121621,-403.120677,-403.159213,9
79530,CN1C2C3CC1CC2O3,1.6686,76.7,-0.2178,0.0809,0.2988,0.174602,28.637,-403.13769,-403.130951,-403.130007,-403.16836,9
79531,OC1C2C3CC1CC2O3,2.4598,72.62,-0.2331,0.0673,0.3005,0.162974,28.131,-423.026283,-423.019713,-423.018769,-423.056781,9
79532,OC1C2C3CC2CC1C3,1.4638,79.68,-0.2487,0.0671,0.3158,0.186936,29.765,-387.100923,-387.093991,-387.093047,-387.131738,9
79533,OC1C2C3CC2OC1C3,0.8169,73.13,-0.2343,0.0654,0.2997,0.162809,28.276,-423.022377,-423.01577,-423.014826,-423.05289,9
79534,OC1C2C3CC2OC1O3,1.8302,65.42,-0.2454,0.0764,0.3218,0.139011,26.541,-458.951894,-458.945664,-458.94472,-458.982144,9
79535,OC1C2C3CN2CC1O3,0.9452,69.28,-0.2159,0.0722,0.2881,0.151358,27.124,-439.052518,-439.046191,-439.045247,-439.082814,9
79536,CC1C2C1C1(CN21)C#C,1.8125,84.17,-0.2188,0.017,0.2359,0.146015,32.729,-364.690182,-364.681913,-364.680968,-364.722557,9
79537,CC1C2C1C1(CN21)C#N,4.8979,78.11,-0.2457,-0.0048,0.2409,0.135837,30.539,-380.795554,-380.787664,-380.78672,-380.827753,9
79538,CC1C2C3CC3(C#C)C12,0.7857,86.7,-0.2349,0.0406,0.2755,0.158682,32.938,-348.680625,-348.672372,-348.671427,-348.712991,9
79539,CC1C2C3CC3(C#C)N12,1.7839,83.07,-0.226,0.028,0.254,0.146751,32.168,-364.714978,-364.706878,-364.705934,-364.747138,9
79540,CC1C2C3CC3(C#N)C12,4.3198,80.87,-0.2756,0.0202,0.2958,0.148608,30.686,-364.788599,-364.780725,-364.77978,-364.820826,9
79541,CC1C2C3CC3(C#N)N12,4.2986,77.3,-0.2502,0.0065,0.2568,0.136459,30.041,-380.821007,-380.813235,-380.812291,-380.85309,9
79542,CC1C2C3NC3(C#C)C12,2.0861,82.49,-0.2456,0.0321,0.2777,0.147301,32.032,-364.718548,-364.710447,-364.709502,-364.75085,9
79543,CC1C2C3NC3(C#N)C12,5.1895,76.77,-0.2801,0.0104,0.2905,0.13715,29.85,-380.824913,-380.817185,-380.816241,-380.857055,9
79544,CC1C2C3OC3(C#C)C12,2.1928,78.78,-0.2424,0.0185,0.2609,0.134237,31.491,-384.596588,-384.588548,-384.587604,-384.628895,9
79545,CC1C2C3OC3(C#N)C12,4.5952,73.18,-0.275,-0.0043,0.2707,0.124004,29.364,-400.700731,-400.693056,-400.692112,-400.732875,9
79546,CC1C2N1C1CC21C#C,1.244,84.54,-0.2159,0.0287,0.2446,0.14599,32.839,-364.695082,-364.686777,-364.685833,-364.727491,9
79547,CC1C2N1C1CC21C#N,4.1567,78.58,-0.2426,0.0069,0.2495,0.135931,30.557,-380.801788,-380.793887,-380.792943,-380.834006,9
79548,CN1C2C3CC3(C#C)C12,1.0767,83.02,-0.2368,0.0354,0.2722,0.146805,32.017,-364.711839,-364.703744,-364.7028,-364.744073,9
79549,CN1C2C3CC3(C#N)C12,3.7375,77.33,-0.2543,0.0147,0.269,0.136632,29.811,-380.81909,-380.81136,-380.810416,-380.851194,9
79550,CN1C2C3NC3(C#C)C12,0.82,78.74,-0.2335,0.0251,0.2586,0.135398,31.151,-380.747654,-380.739692,-380.738748,-380.779844,9
79551,CN1C2C3NC3(C#N)C12,4.1901,73.13,-0.2508,0.0031,0.2539,0.125081,29.05,-396.853176,-396.845565,-396.844621,-396.885226,9
79552,CN1C2C3OC3(C#C)C12,1.6915,75.13,-0.2339,0.01,0.2439,0.1222,30.678,-400.624374,-400.61645,-400.615505,-400.656596,9
79553,CN1C2C3OC3(C#N)C12,3.5652,69.61,-0.2542,-0.0132,0.241,0.111879,28.595,-416.727542,-416.719963,-416.719019,-416.759628,9
79554,OC1C2C1C1(CN21)C#C,1.503,76.35,-0.2232,0.0124,0.2356,0.12233,31.533,-400.608185,-400.600212,-400.599268,-400.640281,9
79555,OC1C2C1C1(CN21)C#N,5.1146,70.42,-0.2506,-0.0099,0.2408,0.112139,29.338,-416.712875,-416.705291,-416.704347,-416.744775,9
79556,OC1C2C3CC3(C#C)C12,1.5689,79.26,-0.2433,0.029,0.2722,0.134891,31.772,-384.605057,-384.596917,-384.595973,-384.637539,9
79557,OC1C2C3CC3(C#N)C12,4.068,73.48,-0.2745,0.0196,0.2941,0.125016,29.354,-400.712525,-400.704957,-400.704012,-400.744497,9
79558,OC1C2C3NC3(C#C)C12,1.4409,75.15,-0.2531,0.0188,0.2719,0.123534,30.842,-400.642158,-400.634192,-400.633247,-400.67455,9
79559,OC1C2C3NC3(C#N)C12,6.3772,69.76,-0.2729,0.0142,0.2871,0.113488,28.544,-416.746403,-416.738983,-416.738039,-416.778259,9
79560,OC1C2C3OC3(C#C)C12,0.7031,71.5,-0.252,0.0048,0.2568,0.110398,30.353,-420.519389,-420.51143,-420.510486,-420.55194,9
79561,OC1C2C3OC3(C#N)C12,5.7615,66.17,-0.2714,-0.0006,0.2708,0.100376,28.034,-436.622624,-436.615267,-436.614323,-436.654471,9
79562,CC12C(O)C1C1CC21O,0.9052,75.46,-0.2012,0.0738,0.275,0.15728,34.743,-422.94232,-422.933514,-422.93257,-422.97496,9
79563,CC12CC1C1C(O)C21C,1.3168,82.63,-0.1969,0.0768,0.2737,0.180931,35.904,-387.018587,-387.009474,-387.008529,-387.051556,9
79564,CC12CC1C1C(O)C21O,0.7113,75.4,-0.2022,0.0706,0.2728,0.15717,34.822,-422.942863,-422.934003,-422.933058,-422.975562,9
79565,CC12C(O)C1N1CC21C,1.2854,79.07,-0.2135,0.0648,0.2783,0.16916,35.063,-403.05913,-403.050141,-403.049197,-403.092051,9
79566,CC12CN1C1C(O)C21O,1.9234,71.95,-0.2178,0.0594,0.2771,0.145439,33.943,-438.982653,-438.973956,-438.973012,-439.015236,9
79567,CC12NC1C1C(O)C21C,3.7013,78.89,-0.2076,0.0708,0.2784,0.169899,34.286,-403.069172,-403.06059,-403.059646,-403.101609,9
79568,CC12NC1C1C(O)C21O,2.8502,71.54,-0.2131,0.0645,0.2776,0.146177,33.217,-438.992497,-438.984147,-438.983202,-439.024736,9
79569,CC12OC1C1C(O)C21C,3.2503,74.82,-0.227,0.056,0.283,0.157027,33.931,-422.954595,-422.945994,-422.94505,-422.987081,9
79570,CC12OC1C1C(O)C21O,2.1451,67.44,-0.2323,0.051,0.2833,0.133301,32.854,-458.876927,-458.868557,-458.867613,-458.90923,9
79571,CC1C2C3CC3(C)C12C,0.2464,89.71,-0.2464,0.0912,0.3376,0.205019,36.735,-351.125937,-351.116616,-351.115672,-351.159029,9
79572,CC1C2C3CC3(C)C12O,1.4666,82.37,-0.2394,0.0762,0.3156,0.181374,35.634,-387.048787,-387.039697,-387.038753,-387.081692,9
79573,CC1C2C3CC3(O)C12C,1.325,82.53,-0.2405,0.0756,0.3161,0.181142,35.725,-387.049572,-387.040389,-387.039445,-387.082639,9
79574,CC1C2C3CC3(O)C12O,0.9084,75.12,-0.2303,0.0757,0.306,0.157619,34.563,-422.972216,-422.963299,-422.962354,-423.005064,9
79575,CC1C2C3NC3(C)C12C,1.7064,85.58,-0.2448,0.0842,0.3289,0.193714,35.903,-367.168545,-367.159335,-367.158391,-367.201618,9
79576,CC1C2C3NC3(C)C12O,2.3036,78.25,-0.2475,0.0685,0.3159,0.170005,34.807,-403.091198,-403.082206,-403.081262,-403.124121,9
79577,CC1C2C3OC3(C)C12C,1.9603,81.87,-0.2391,0.0849,0.324,0.180614,35.444,-387.049166,-387.039974,-387.03903,-387.082291,9
79578,CC1C2C3OC3(C)C12O,1.1378,74.49,-0.2387,0.0751,0.3139,0.157234,34.064,-422.972924,-422.96416,-422.963216,-423.005625,9
79579,CC1C2N3CC3(C)C12C,1.6475,86.02,-0.2243,0.0872,0.3115,0.193137,35.999,-367.1634,-367.154143,-367.153199,-367.196529,9
79580,CC1C2N3CC3(C)C12O,1.7052,78.85,-0.2304,0.0712,0.3016,0.169494,34.872,-403.086213,-403.077211,-403.076267,-403.119115,9
79581,CC1N2C3CC3(C)C12C,1.8144,86.01,-0.2197,0.0837,0.3035,0.192944,36.15,-367.164423,-367.155148,-367.154204,-367.197527,9
79582,CC1N2C3CC3(O)C12C,1.7026,79.0,-0.2256,0.0689,0.2945,0.169182,35.047,-403.087623,-403.078554,-403.07761,-403.12061,9
79583,CN1C2C3CC3(C)C12C,1.2163,86.13,-0.2293,0.0864,0.3158,0.193114,35.883,-367.159577,-367.1504,-367.149455,-367.192555,9
79584,CN1C2C3CC3(O)C12C,1.7664,78.97,-0.2287,0.0684,0.2971,0.169302,34.85,-403.082493,-403.07348,-403.072536,-403.115393,9
79585,CN1C2C3NC3(C)C12C,0.6524,81.96,-0.2224,0.0775,0.2998,0.181726,35.116,-383.200351,-383.191266,-383.190321,-383.23333,9
79586,CN1C2C3OC3(C)C12C,1.66,78.34,-0.2233,0.0706,0.2939,0.168547,34.687,-403.079647,-403.070583,-403.069639,-403.112653,9
79587,OC1C2C3CC3(O)C12O,1.9107,67.32,-0.2309,0.0633,0.2942,0.134102,33.241,-458.896813,-458.888142,-458.887198,-458.92963,9
79588,CC1C2C1C1(CN21)C=O,4.0115,77.94,-0.2331,-0.0409,0.1922,0.146082,31.49,-401.868615,-401.860342,-401.859398,-401.901321,9
79589,CC1C2C3CC3(C=O)C12,3.0368,80.52,-0.2431,-0.0255,0.2176,0.158992,31.572,-385.860586,-385.852412,-385.851467,-385.893211,9
79590,CC1C2C3CC3(C=O)N12,2.7071,76.73,-0.2389,-0.0331,0.2058,0.146834,30.947,-401.894781,-401.886679,-401.885735,-401.927331,9
79591,CC1C2C3NC3(C=O)C12,3.0971,76.31,-0.2499,-0.0282,0.2218,0.147524,30.786,-401.900627,-401.892533,-401.891588,-401.93329,9
79592,CC1C2C3OC3(C=O)C12,2.6761,72.84,-0.2595,-0.0394,0.2201,0.134345,30.291,-421.777366,-421.769325,-421.768381,-421.810051,9
79593,CC1C2N1C1CC21C=O,2.8516,78.68,-0.2317,-0.0299,0.2018,0.146201,31.483,-401.876585,-401.868348,-401.867404,-401.909184,9
79594,CN1C2C3CC3(C=O)C12,1.826,76.77,-0.2478,-0.0316,0.2163,0.147011,30.691,-401.891005,-401.882961,-401.882016,-401.923549,9
79595,CN1C2C3NC3(C=O)C12,2.5788,72.57,-0.2392,-0.0351,0.2041,0.135615,29.904,-417.929302,-417.921345,-417.920401,-417.961861,9
79596,CN1C2C3OC3(C=O)C12,2.2554,69.19,-0.2436,-0.0467,0.1969,0.12233,29.466,-437.804671,-437.796744,-437.795799,-437.837274,9
79597,OC1C2C1C1(CN21)C=O,3.5269,70.28,-0.2379,-0.0447,0.1933,0.122472,30.268,-437.786687,-437.778738,-437.777794,-437.819063,9
79598,OC1C2C3CC3(C=O)C12,2.788,72.92,-0.2479,-0.0341,0.2138,0.135087,30.53,-421.78339,-421.775314,-421.77437,-421.816135,9
79599,OC1C2C3NC3(C=O)C12,4.4313,69.34,-0.2454,-0.0213,0.2241,0.124008,29.397,-437.822129,-437.814399,-437.813454,-437.854411,9
79600,OC1C2C3OC3(C=O)C12,5.0259,65.76,-0.253,-0.0358,0.2172,0.110829,28.883,-457.696524,-457.688811,-457.687867,-457.728936,9
79601,CC1C2C1C(=O)C1CN21,2.6782,76.18,-0.2399,-0.0292,0.2107,0.148286,30.103,-401.925078,-401.917405,-401.916461,-401.957072,9
79602,CC1C2C3CC3C(=O)C12,3.2133,78.61,-0.2319,-0.0205,0.2114,0.160804,30.663,-385.882193,-385.874529,-385.873585,-385.914193,9
79603,CC1C2C3CC3C(=O)N12,4.0222,74.95,-0.2408,-0.0103,0.2305,0.148971,29.743,-401.931965,-401.924357,-401.923413,-401.964037,9
79604,CC1C2C3CN3C(=O)C12,4.0682,74.88,-0.2469,-0.0128,0.2341,0.14915,29.637,-401.930346,-401.922822,-401.921878,-401.962198,9
79605,CC1C2C3CN3C(=O)N12,4.8101,70.87,-0.2414,-0.0058,0.2356,0.13738,28.692,-417.975742,-417.968301,-417.967357,-418.007678,9
79606,CC1C2C3NC3C(=O)C12,3.5085,75.69,-0.2275,-0.0269,0.2006,0.149009,30.015,-401.924332,-401.916701,-401.915757,-401.956382,9
79607,CC1C2C3NC3C(=O)N12,4.4156,72.13,-0.2383,-0.0149,0.2234,0.137313,29.033,-417.9737,-417.966262,-417.965317,-418.005475,9
79608,CC1C2C3OC3C(=N)N12,2.8202,73.41,-0.2353,-0.0128,0.2224,0.136916,29.05,-417.958154,-417.950711,-417.949767,-417.989931,9
79609,CC1C2C3OC3C(=O)C12,3.1535,71.76,-0.2414,-0.0391,0.2023,0.136246,29.236,-421.808103,-421.800555,-421.799611,-421.840141,9
79610,CC1C2C3OC3C(=O)N12,3.6983,68.39,-0.2482,-0.0272,0.221,0.124568,28.236,-437.856464,-437.84913,-437.848186,-437.88818,9
79611,CC1C2N1C1CC1C2=O,2.5897,76.34,-0.2397,-0.029,0.2107,0.14814,30.224,-401.928318,-401.920629,-401.919685,-401.960321,9
79612,CN1C2C3CC3C(=O)C12,3.0125,75.38,-0.223,-0.0313,0.1917,0.14856,29.986,-401.91047,-401.902861,-401.901917,-401.942419,9
79613,CN1C2C3CN3C(=O)C12,3.491,71.91,-0.2301,-0.0214,0.2087,0.13704,28.867,-417.958356,-417.950947,-417.950003,-417.990047,9
79614,CN1C2C3NC3C(=O)C12,3.5325,72.17,-0.2221,-0.0382,0.1839,0.136714,29.346,-417.951401,-417.943785,-417.942841,-417.983531,9
79615,CN1C2C3OC3C(=O)C12,2.5745,68.23,-0.2326,-0.0511,0.1815,0.124051,28.504,-437.834024,-437.826535,-437.82559,-437.866068,9
79616,OC1C2C1C(=O)C1CN21,1.9202,68.82,-0.2439,-0.0344,0.2095,0.124601,28.889,-437.844833,-437.837502,-437.836558,-437.876467,9
79617,OC1C2C3CC3C(=O)C12,2.3991,71.59,-0.2353,-0.021,0.2142,0.137113,29.335,-421.811093,-421.803768,-421.802824,-421.842764,9
79618,OC1C2C3CN3C(=O)C12,3.4196,67.84,-0.2487,-0.0131,0.2356,0.125569,28.228,-437.859822,-437.852671,-437.851727,-437.89133,9
79619,OC1C2C3NC3C(=O)C12,4.4284,68.37,-0.233,-0.0332,0.1998,0.126116,27.647,-437.857181,-437.850385,-437.849441,-437.888323,9
79620,OC1C2C3OC3C(=O)C12,3.6453,64.56,-0.2466,-0.0473,0.1993,0.113305,27.192,-457.736825,-457.730039,-457.729095,-457.767982,9
79621,CC1C2C(O)C2C2CN12,2.3128,77.2,-0.2135,0.0588,0.2722,0.172547,32.102,-403.099237,-403.091333,-403.090389,-403.131055,9
79622,CC1C2C(O)C2N2CC12,1.0404,77.25,-0.2211,0.0625,0.2836,0.172657,31.988,-403.095084,-403.087206,-403.086261,-403.1269,9
79623,CC1C2C(O)C3CC3N12,1.9412,77.36,-0.2176,0.055,0.2726,0.172391,32.272,-403.091724,-403.083749,-403.082805,-403.123636,9
79624,CC1C2C1N1CC1C2O,1.1354,77.82,-0.2235,0.0589,0.2824,0.171786,32.475,-403.102297,-403.094131,-403.093187,-403.134567,9
79625,CC1C2C3CC3C(C)C12,0.2651,87.91,-0.235,0.0728,0.3078,0.207473,34.596,-351.130419,-351.121781,-351.120837,-351.163286,9
79626,CC1C2C3CC3C(O)C12,1.4031,80.64,-0.238,0.0626,0.3006,0.184315,33.09,-387.056985,-387.048817,-387.047873,-387.089151,9
79627,CC1C2C3NC3C(C)N12,2.115,81.69,-0.2082,0.0706,0.2788,0.184358,32.799,-383.216507,-383.208383,-383.207439,-383.248526,9
79628,CC1C2C3NC3C(O)C12,2.6092,77.15,-0.2323,0.0607,0.293,0.173091,32.037,-403.10474,-403.096811,-403.095867,-403.136782,9
79629,CC1C2C3OC3C(C)C12,1.7828,80.91,-0.2516,0.0744,0.3261,0.18345,32.832,-387.065812,-387.057555,-387.056611,-387.098134,9
79630,CC1C2C3OC3C(C)N12,0.7862,77.8,-0.2156,0.0678,0.2834,0.171401,32.103,-403.102742,-403.094644,-403.0937,-403.134841,9
79631,CC1C2C3OC3C(O)C12,2.0801,73.31,-0.2507,0.0598,0.3105,0.160212,31.426,-422.989642,-422.981718,-422.980774,-423.021744,9
79632,CC1C2CC2C2C(O)C12,1.4518,80.53,-0.2342,0.064,0.2982,0.184171,33.048,-387.060406,-387.052316,-387.051371,-387.092413,9
79633,CC1C2NC2C2C(O)C12,3.4722,76.94,-0.2181,0.06,0.2781,0.173394,31.168,-403.113911,-403.106367,-403.105423,-403.145464,9
79634,CC1C2NC2C2C1N2C,2.0992,82.67,-0.2119,0.0733,0.2853,0.183666,32.873,-383.218983,-383.210738,-383.209793,-383.251291,9
79635,CC1C2OC2C2C(O)C12,3.081,73.08,-0.2319,0.0658,0.2978,0.160584,30.705,-422.997062,-422.989543,-422.988599,-423.028611,9
79636,CC1C2OC2C2C1N2C,2.6744,78.63,-0.2243,0.0714,0.2956,0.170968,32.067,-403.104161,-403.096017,-403.095073,-403.136426,9
79637,CN1C2C3CC3C(O)C12,0.8601,77.46,-0.2065,0.0539,0.2604,0.17225,32.289,-403.088048,-403.080008,-403.079064,-403.120072,9
79638,CN1C2C3NC3C(O)C12,3.0116,73.96,-0.2075,0.0595,0.267,0.160889,31.308,-419.134664,-419.126755,-419.125811,-419.166781,9
79639,CN1C2C3OC3C(O)C12,1.7664,70.12,-0.2207,0.0479,0.2687,0.147959,30.707,-439.018474,-439.010589,-439.009645,-439.050598,9
79640,OC1C2C1N1CC1C2O,2.5751,70.23,-0.2257,0.0547,0.2804,0.14815,31.261,-439.02259,-439.014744,-439.0138,-439.054544,9
79641,OC1C2C3CC3C(O)C12,2.5703,72.83,-0.229,0.0526,0.2816,0.161432,30.981,-422.989808,-422.982386,-422.981442,-423.02112,9
79642,OC1C2C3NC3C(O)C12,3.8346,69.14,-0.2378,0.0542,0.292,0.150612,29.099,-439.040563,-439.033653,-439.032709,-439.071495,9
79643,OC1C2C3OC3C(O)C12,4.0397,66.38,-0.2296,0.0432,0.2728,0.136729,29.675,-458.915487,-458.908127,-458.907183,-458.946994,9
79644,CC1C2C3CC3C12C#C,0.9318,87.4,-0.2028,0.034,0.2367,0.158067,33.659,-348.644403,-348.635929,-348.634985,-348.677049,9
79645,CC1C2C3CC3C12C#N,4.5373,81.17,-0.2297,0.0134,0.2431,0.148117,31.284,-364.752679,-364.744635,-364.743691,-364.785121,9
79646,CC1C2C3CN3C12C#C,2.151,84.33,-0.2175,0.0211,0.2386,0.146217,32.717,-364.681067,-364.672742,-364.671797,-364.713599,9
79647,CC1C2C3CN3C12C#N,5.4298,78.09,-0.2456,-0.001,0.2447,0.136157,30.44,-380.78756,-380.779645,-380.778701,-380.819881,9
79648,CC1C2C3NC3C12C#C,1.6567,84.01,-0.206,0.0306,0.2365,0.145957,33.029,-364.686244,-364.677682,-364.676738,-364.71969,9
79649,CC1C2C3NC3C12C#N,4.4556,77.84,-0.2303,0.0099,0.2403,0.135988,30.662,-380.794169,-380.786043,-380.785099,-380.827357,9
79650,CC1C2C3OC3C12C#C,1.3066,79.89,-0.2217,0.0213,0.243,0.133355,32.186,-384.572387,-384.563973,-384.563029,-384.605551,9
79651,CC1C2C3OC3C12C#N,3.5171,73.83,-0.2532,0.0004,0.2536,0.123325,29.853,-400.679362,-400.67136,-400.670415,-400.71239,9
79652,CC1C2N3CC3C12C#C,1.5685,83.94,-0.2155,0.0257,0.2411,0.146341,32.69,-364.682297,-364.673966,-364.673021,-364.714849,9
79653,CC1C2N3CC3C12C#N,4.2517,77.89,-0.2425,0.0042,0.2467,0.136313,30.382,-380.789221,-380.781309,-380.780365,-380.821563,9
79654,CC1N2C3CC3C12C#C,1.6627,83.69,-0.2152,0.0148,0.23,0.146073,32.847,-364.680173,-364.671829,-364.670885,-364.712731,9
79655,CC1N2C3CC3C12C#N,4.8002,77.56,-0.2416,-0.0063,0.2353,0.13591,30.624,-380.785931,-380.77798,-380.777036,-380.818295,9
79656,CN1C2C3CC3C12C#C,1.3946,84.24,-0.2148,0.0235,0.2384,0.145625,32.988,-364.67527,-364.6669,-364.665956,-364.707771,9
79657,CN1C2C3CC3C12C#N,4.9289,78.09,-0.2382,0.002,0.2402,0.135534,30.764,-380.782071,-380.77409,-380.773146,-380.814388,9
79658,CN1C2C3NC3C12C#C,2.3109,80.77,-0.2097,0.0204,0.2301,0.133855,32.231,-380.716371,-380.708084,-380.70714,-380.748931,9
79659,CN1C2C3NC3C12C#N,5.0607,74.68,-0.2297,-0.0012,0.2285,0.123736,30.016,-396.822839,-396.814934,-396.813989,-396.855245,9
79660,CN1C2C3OC3C12C#C,1.3393,76.71,-0.2261,0.0105,0.2366,0.121259,31.363,-400.601626,-400.593464,-400.59252,-400.634126,9
79661,CN1C2C3OC3C12C#N,3.9082,70.72,-0.2469,-0.0115,0.2354,0.111103,29.17,-416.707037,-416.699245,-416.698301,-416.739398,9
79662,NC1C2C3CN3C12C#N,5.5775,74.96,-0.2419,-0.0014,0.2405,0.125163,29.998,-396.835458,-396.827693,-396.826749,-396.867522,9
79663,NC1C2N3CC3C12C#N,4.2741,74.79,-0.2392,0.0031,0.2423,0.125232,29.979,-396.837105,-396.82933,-396.828386,-396.869205,9
79664,OC1C2C3CC3C12C#C,1.904,80.46,-0.2055,0.0259,0.2314,0.134258,32.463,-384.573045,-384.564878,-384.563934,-384.605261,9
79665,OC1C2C3CC3C12C#N,4.9631,74.32,-0.2316,0.0056,0.2372,0.124167,30.158,-400.680442,-400.672667,-400.671723,-400.7125,9
79666,OC1C2C3CN3C12C#C,1.531,77.35,-0.2204,0.0142,0.2346,0.122695,31.367,-400.609932,-400.602,-400.601056,-400.64195,9
79667,OC1C2C3CN3C12C#N,4.206,71.24,-0.2495,-0.0076,0.2419,0.112596,29.087,-416.715777,-416.708263,-416.707319,-416.747581,9
79668,OC1C2C3NC3C12C#C,3.4633,76.73,-0.2142,0.0228,0.237,0.123449,30.675,-400.620888,-400.613309,-400.612365,-400.652589,9
79669,OC1C2C3NC3C12C#N,5.3694,70.72,-0.2419,0.0021,0.244,0.113403,28.319,-416.727878,-416.720727,-416.719783,-416.759372,9
79670,OC1C2C3OC3C12C#C,2.6396,72.64,-0.2282,0.012,0.2402,0.11068,30.155,-420.503126,-420.495591,-420.494647,-420.534811,9
79671,OC1C2C3OC3C12C#N,4.0144,66.75,-0.261,-0.009,0.252,0.100583,27.851,-436.608992,-436.601868,-436.600924,-436.640481,9
79672,OC1C2N3CC3C12C#C,1.4816,76.99,-0.2203,0.017,0.2373,0.122585,31.456,-400.609969,-400.601968,-400.601024,-400.642087,9
79673,OC1C2N3CC3C12C#N,4.3281,71.01,-0.2475,-0.0042,0.2433,0.11245,29.204,-416.716067,-416.708456,-416.707512,-416.748006,9
79674,CC1C2C3CC3C12C=O,3.4019,81.87,-0.2194,-0.0157,0.2037,0.158602,32.075,-385.829015,-385.820715,-385.819771,-385.861795,9
79675,CC1C2C3CN3C12C=O,3.3786,77.93,-0.234,-0.0308,0.2033,0.146718,31.251,-401.865691,-401.857519,-401.856575,-401.898259,9
79676,CC1C2C3NC3C12C=O,2.8492,78.25,-0.219,-0.0185,0.2005,0.146584,31.406,-401.870178,-401.861803,-401.860859,-401.903794,9
79677,CC1C2C3OC3C12C=O,2.8392,73.99,-0.242,-0.0259,0.2161,0.133776,30.643,-421.755017,-421.746685,-421.745741,-421.789141,9
79678,CC1C2N3CC3C12C=O,3.5963,78.36,-0.2334,-0.0239,0.2095,0.146847,31.173,-401.865493,-401.857333,-401.856389,-401.898152,9
79679,CC1N2C3CC3C12C=O,3.7324,77.47,-0.228,-0.0412,0.1868,0.146264,31.523,-401.859046,-401.850772,-401.849828,-401.891812,9
79680,CN1C2C3CC3C12C=O,3.3549,78.4,-0.2251,-0.0256,0.1995,0.146176,31.539,-401.860116,-401.85189,-401.850946,-401.892752,9
79681,CN1C2C3NC3C12C=O,3.0279,74.7,-0.2177,-0.0286,0.1891,0.134389,30.798,-417.900714,-417.892567,-417.891623,-417.933401,9
79682,CN1C2C3OC3C12C=O,2.4569,70.57,-0.2343,-0.0363,0.198,0.121664,29.989,-437.784815,-437.776732,-437.775788,-437.817597,9
79683,OC1C2C3CC3C12C=O,4.0852,75.07,-0.2212,-0.0243,0.1969,0.134765,30.907,-421.756575,-421.748591,-421.747647,-421.788885,9
79684,OC1C2C3CN3C12C=O,3.7131,70.82,-0.2359,-0.0371,0.1988,0.122838,30.112,-437.792778,-437.78484,-437.783896,-437.825091,9
79685,OC1C2C3NC3C12C=O,3.4536,71.01,-0.2329,-0.025,0.2079,0.123953,29.068,-437.804194,-437.796787,-437.795843,-437.836053,9
79686,OC1C2C3OC3C12C=O,2.807,66.81,-0.2505,-0.0338,0.2167,0.111089,28.615,-457.684991,-457.677593,-457.676649,-457.716888,9
79687,OC1C2N3CC3C12C=O,3.8876,71.47,-0.2375,-0.0324,0.2051,0.123067,29.953,-437.792221,-437.784397,-437.783452,-437.824432,9
79688,CC1C2C3CC3C1C2=O,2.7832,78.46,-0.2301,0.0077,0.2378,0.160867,30.286,-385.860514,-385.852995,-385.852051,-385.892272,9
79689,CC1C2C3CN3C1C2=O,3.5849,75.42,-0.2295,-0.0049,0.2246,0.148904,29.496,-401.893739,-401.886368,-401.885424,-401.925326,9
79690,CC1C2C3NC3C1C2=O,2.254,74.98,-0.2372,0.0016,0.2389,0.14898,29.511,-401.903594,-401.896006,-401.895061,-401.936785,9
79691,CC1C2C3OC3C1C2=O,1.0547,71.41,-0.2489,-0.0074,0.2415,0.136419,28.741,-421.790284,-421.783029,-421.782084,-421.821823,9
79692,CN1C2C3CC3C1C2=O,3.2936,75.86,-0.224,0.009,0.233,0.148417,29.719,-401.892365,-401.8848,-401.883856,-401.924436,9
79693,CN1C2C3NC3C1C2=O,2.9024,72.76,-0.2164,0.0042,0.2206,0.136884,28.929,-417.935029,-417.927674,-417.92673,-417.966742,9
79694,CN1C2C3OC3C1C2=O,1.4963,68.71,-0.2264,-0.0073,0.219,0.124166,28.093,-437.81946,-437.812234,-437.811289,-437.851091,9
79695,OC1C2C3CC3C1C2=O,2.4337,71.52,-0.2316,-0.0032,0.2285,0.137288,29.014,-421.790459,-421.783322,-421.782377,-421.821669,9
79696,OC1C2C3CN3C1C2=O,3.0859,68.36,-0.227,-0.0174,0.2097,0.125263,28.272,-437.822782,-437.815747,-437.814803,-437.853922,9
79697,OC1C2C3NC3C1C2=O,3.3024,67.47,-0.2367,-0.0129,0.2239,0.126509,27.216,-437.840068,-437.833512,-437.832568,-437.870795,9
79698,OC1C2C3OC3C1C2=O,1.5156,63.57,-0.2498,-0.0231,0.2267,0.113672,26.69,-457.722084,-457.715576,-457.714632,-457.752795,9
79699,CC1C2C3CC3C1C2C,0.3237,88.91,-0.2446,0.0894,0.334,0.207929,33.861,-351.110383,-351.102188,-351.101244,-351.142478,9
79700,CC1C2C3CC3C1C2O,1.3239,81.31,-0.2426,0.0769,0.3196,0.184402,32.619,-387.038633,-387.030725,-387.029781,-387.070462,9
79701,CC1C2C3CN3C1C2C,1.5091,85.67,-0.2222,0.0927,0.315,0.19613,33.023,-367.148628,-367.14055,-367.139606,-367.180655,9
79702,CC1C2C3CN3C1C2O,0.4471,78.05,-0.226,0.0735,0.2995,0.172681,31.73,-403.076237,-403.068491,-403.067547,-403.107917,9
79703,CC1C2C3NC3C1C2O,0.9475,77.64,-0.2258,0.0646,0.2905,0.172447,31.992,-403.080564,-403.072602,-403.071658,-403.11289,9
79704,CC1C2C3NC3C1N2C,1.9814,81.81,-0.2131,0.0772,0.2903,0.184296,32.265,-383.185536,-383.177583,-383.176639,-383.217462,9
79705,CC1C2C3OC3C1C2C,2.0266,81.03,-0.2461,0.0905,0.3367,0.183339,32.36,-387.040346,-387.032194,-387.031249,-387.073049,9
79706,CC1C2C3OC3C1C2O,2.4596,73.66,-0.2496,0.0725,0.3221,0.159711,31.113,-422.967116,-422.959207,-422.958263,-423.000161,9
79707,CC1C2C3OC3C1N2C,1.3745,77.41,-0.2131,0.0731,0.2862,0.17144,31.573,-403.06983,-403.061914,-403.06097,-403.101868,9
79708,CN1C2C3CC3C1C2O,1.9682,78.31,-0.2165,0.0874,0.3039,0.172764,31.349,-403.07798,-403.070436,-403.069492,-403.109469,9
79709,CN1C2C3NC3C1C2O,2.111,74.83,-0.2088,0.0744,0.2832,0.161027,30.553,-419.120468,-419.112925,-419.11198,-419.152453,9
79710,CN1C2C3OC3C1C2O,0.4966,70.7,-0.2198,0.0702,0.29,0.14811,29.797,-439.00518,-438.997608,-438.996664,-439.038858,9
79711,OC1C2C3CC3C1C2O,2.1705,74.32,-0.2361,0.0725,0.3086,0.160842,31.437,-422.971228,-422.963594,-422.96265,-423.002712,9
79712,OC1C2C3CN3C1C2O,1.7359,70.97,-0.2182,0.0654,0.2836,0.149023,30.613,-439.00839,-439.000847,-438.999903,-439.039875,9
79713,OC1C2C3NC3C1C2O,4.2772,70.35,-0.2352,0.0678,0.303,0.150228,29.513,-439.021112,-439.014132,-439.013187,-439.051996,9
79714,OC1C2C3OC3C1C2O,3.7503,66.24,-0.2498,0.066,0.3158,0.137405,28.981,-458.903246,-458.896312,-458.895368,-458.934119,9
79715,CC1C2C(C3CN23)C1=O,1.1757,74.98,-0.2316,-0.0322,0.1993,0.147555,30.127,-401.891132,-401.883374,-401.88243,-401.923366,9
79716,CC1C2C3CC3C2C1=O,2.8625,78.07,-0.2263,-0.0188,0.2075,0.159249,30.969,-385.854516,-385.846647,-385.845703,-385.886713,9
79717,CC1C2C3CC3N2C1=O,3.5556,74.6,-0.2379,-0.0037,0.2343,0.148341,29.683,-401.910279,-401.902662,-401.901718,-401.942222,9
79718,CC1C2C3CN3C2C1=O,3.1704,74.68,-0.2322,-0.0349,0.1972,0.147564,30.119,-401.889342,-401.881598,-401.880654,-401.921435,9
79719,CC1C2C3NC3C2C1=O,4.008,75.04,-0.2194,-0.0103,0.2091,0.147763,30.175,-401.89561,-401.887923,-401.886979,-401.927597,9
79720,CC1C2C3OC3C2C1=O,3.7747,71.07,-0.2336,-0.0192,0.2143,0.134989,29.395,-421.779846,-421.772258,-421.771314,-421.81182,9
79721,CC1N2C3CC3C2C1=O,1.9597,74.73,-0.2301,-0.0278,0.2024,0.147405,30.182,-401.889307,-401.881531,-401.880587,-401.921471,9
79722,CN1C2C3CC3C2C1=O,3.7217,75.68,-0.2337,0.0301,0.2638,0.148618,29.67,-401.926481,-401.918737,-401.917793,-401.958797,9
79723,CN1C2C3CN3C2C1=O,4.0625,72.42,-0.2407,0.0113,0.252,0.136847,28.841,-417.960604,-417.952972,-417.952028,-417.992851,9
79724,CN1C2C3NC3C2C1=O,4.7325,72.41,-0.2277,0.0325,0.2602,0.137074,28.893,-417.963589,-417.956031,-417.955087,-417.995669,9
79725,CN1C2C3OC3C2C1=O,4.3566,68.63,-0.2412,0.0234,0.2646,0.124277,28.124,-437.84686,-437.83938,-437.838436,-437.878972,9
79726,OC1C2C(C3CN23)C1=O,0.7387,67.63,-0.2373,-0.0465,0.1908,0.123964,28.879,-437.809007,-437.801497,-437.800553,-437.841107,9
79727,OC1C2C3CC3C2C1=O,1.8814,70.96,-0.2288,-0.0311,0.1977,0.135544,29.764,-421.776345,-421.768656,-421.767712,-421.808516,9
79728,OC1C2C3CC3N2C1=N,2.9758,72.13,-0.2371,-0.0032,0.2338,0.137255,29.161,-417.929601,-417.922272,-417.921327,-417.961165,9
79729,OC1C2C3CC3N2C1=O,2.2787,67.63,-0.2388,-0.0173,0.2215,0.124758,28.385,-437.830429,-437.82306,-437.822116,-437.862222,9
79730,OC1C2C3CN3C2C1=O,2.2549,67.77,-0.2328,-0.0468,0.186,0.123838,28.947,-437.810415,-437.80285,-437.801906,-437.842462,9
79731,OC1C2C3NC3C2C1=O,4.8288,67.53,-0.2205,-0.0256,0.195,0.125013,28.2,-437.821317,-437.814254,-437.81331,-437.852715,9
79732,OC1C2C3OC3C2C1=O,4.2168,63.64,-0.2337,-0.0346,0.1992,0.111976,27.692,-457.70339,-457.696322,-457.695378,-457.734878,9
79733,CC12CC3CC3C1C2O,1.5397,81.17,-0.2288,0.0715,0.3003,0.183509,33.61,-387.065894,-387.0576,-387.056656,-387.098022,9
79734,CC12CC3CN3C1C2O,1.1013,77.84,-0.2187,0.0667,0.2854,0.171884,32.587,-403.10086,-403.09278,-403.091835,-403.132825,9
79735,CC12CC3NC3C1C2O,3.4665,77.62,-0.2171,0.0631,0.2802,0.172666,31.788,-403.118499,-403.110773,-403.109828,-403.150154,9
79736,CC12CC3OC3C1C2O,3.103,73.66,-0.2303,0.0693,0.2996,0.159823,31.33,-423.001702,-422.993993,-422.993048,-423.033365,9
79737,CC12CN3CC3C1C2O,2.2895,77.81,-0.2133,0.0696,0.2829,0.172001,32.549,-403.103909,-403.095827,-403.094883,-403.135877,9
79738,CC12OC3CC3C1C2O,1.742,73.93,-0.2324,0.0769,0.3092,0.159345,31.949,-422.986375,-422.978472,-422.977528,-423.01818,9
79739,CC1C2C3CC3CC12C,0.2186,88.37,-0.2314,0.0792,0.3106,0.207239,34.841,-351.137621,-351.129068,-351.128124,-351.170012,9
79740,CC1C2C3CC3CC12O,1.2478,80.98,-0.2364,0.0794,0.3158,0.183428,33.826,-387.062147,-387.053816,-387.052872,-387.094362,9
79741,CC1C2C3CC3OC12C,1.2226,81.55,-0.2304,0.0784,0.3089,0.182771,33.497,-387.059463,-387.051136,-387.050192,-387.091682,9
79742,CC1C2C3CN3CC12C,1.6398,84.92,-0.2142,0.0789,0.2931,0.195545,33.907,-367.17472,-367.166293,-367.165349,-367.207057,9
79743,CC1C2C3CN3CC12O,2.5435,77.6,-0.2189,0.0716,0.2905,0.171704,32.894,-403.09848,-403.090264,-403.08932,-403.130662,9
79744,CC1C2C3NC3CC12O,0.785,78.04,-0.228,0.072,0.2999,0.171877,33.022,-403.109074,-403.100839,-403.099895,-403.141288,9
79745,CC1C2C3OC3CC12C,1.8208,81.39,-0.2459,0.0786,0.3245,0.182837,33.304,-387.071234,-387.062852,-387.061908,-387.103621,9
79746,CC1C2C3OC3CC12O,1.1772,74.08,-0.2504,0.0695,0.3199,0.159116,32.235,-422.995552,-422.987432,-422.986488,-423.027689,9
79747,CC1C2N3CC3CC12C,1.6176,85.0,-0.2199,0.0824,0.3023,0.195481,33.934,-367.172964,-367.164562,-367.163618,-367.205227,9
79748,CC1C2N3CC3CC12O,2.7888,77.68,-0.2216,0.0743,0.2959,0.171663,32.9,-403.096826,-403.088669,-403.087725,-403.128874,9
79749,CN1C2C3NC3CC12C,2.2686,82.08,-0.2007,0.072,0.2726,0.183266,33.496,-383.21787,-383.209437,-383.208493,-383.25027,9
79750,CN1C2C3OC3CC12C,1.7917,78.07,-0.2135,0.0658,0.2794,0.170566,32.675,-403.103817,-403.095503,-403.094559,-403.136142,9
79751,OC1C2C3CC3CC12O,1.9928,73.84,-0.2334,0.0641,0.2975,0.159705,32.586,-422.988818,-422.980743,-422.979799,-423.020784,9
79752,OC1C2C3CN3CC12O,3.0467,70.54,-0.2172,0.0582,0.2753,0.148037,31.612,-439.025441,-439.017519,-439.016575,-439.057306,9
79753,OC1C2C3NC3CC12O,2.5443,70.21,-0.2189,0.0609,0.2798,0.149048,30.669,-439.042375,-439.034935,-439.03399,-439.073767,9
79754,OC1C2C3OC3CC12O,1.9209,66.34,-0.2319,0.0626,0.2944,0.136155,30.22,-458.925217,-458.917789,-458.916845,-458.956621,9
79755,OC1C2N3CC3CC12O,3.5735,70.51,-0.2202,0.0562,0.2763,0.14782,31.742,-439.022673,-439.014705,-439.013761,-439.054583,9
79756,CC1C2C3C4C(CN23)N14,0.2121,76.62,-0.2098,0.0873,0.2972,0.162974,27.569,-382.044688,-382.03815,-382.037205,-382.075243,9
79757,CC1C2C3CC4C(C23)C14,0.1192,83.29,-0.2411,0.0837,0.3247,0.186591,29.379,-349.963618,-349.956812,-349.955868,-349.994312,9
79758,CC1C2C3CC4C(C23)N14,1.5211,79.79,-0.2192,0.0856,0.3048,0.174973,28.448,-366.003673,-365.997034,-365.99609,-366.034218,9
79759,CC1C2C3CC4C1N4C23,1.6611,79.52,-0.2293,0.0806,0.3099,0.174928,28.471,-366.003439,-365.996735,-365.995791,-366.034101,9
79760,CC1C2C3CN4C(C23)C14,1.6348,79.71,-0.22,0.0809,0.3009,0.174874,28.487,-366.001683,-365.994997,-365.994053,-366.032309,9
79761,CC1C2C3OC4C(C23)C14,1.3247,75.67,-0.2174,0.0827,0.3001,0.162441,27.834,-385.880056,-385.87355,-385.872606,-385.910552,9
79762,CN1C2C3OC4C(C23)C14,1.9855,72.94,-0.1979,0.0798,0.2777,0.150512,27.078,-401.90665,-401.900274,-401.899329,-401.937081,9
79763,OC1C2C3CC4C(C23)C14,1.8227,75.66,-0.239,0.0681,0.3071,0.16314,28.195,-385.888649,-385.882041,-385.881097,-385.919252,9
79764,OC1C2C3CC4C1N4C23,1.0165,72.4,-0.2313,0.059,0.2903,0.15147,27.152,-401.926588,-401.920176,-401.919232,-401.957002,9
79765,OC1C2C3CN4C(C23)C14,2.0119,72.15,-0.2302,0.0577,0.2879,0.151291,27.348,-401.925639,-401.919116,-401.918172,-401.956237,9
79766,OC1C2C3OC4C(C23)C14,2.1081,67.96,-0.2307,0.078,0.3087,0.139381,26.242,-421.806072,-421.79999,-421.799046,-421.836234,9
79767,CC1C2C3C4C(CN24)N13,0.3894,77.08,-0.194,0.0684,0.2624,0.162112,27.431,-381.950197,-381.9436,-381.942656,-381.981094,9
79768,CC1C2C3CC4C1C2C34,0.1102,83.93,-0.2467,0.0767,0.3234,0.185321,29.218,-349.884946,-349.877976,-349.877032,-349.916688,9
79769,CC1C2C3CC4C1C2N34,1.8448,80.08,-0.2105,0.0667,0.2772,0.1741,28.268,-365.928212,-365.921483,-365.920539,-365.959111,9
79770,CC1C2C3CC4C1N2C34,1.7556,79.63,-0.2107,0.0588,0.2694,0.173998,28.181,-365.927613,-365.920697,-365.919753,-365.960504,9
79771,CC1C2C3OC4C1C2C34,1.6092,76.73,-0.2309,0.0552,0.2861,0.161433,27.663,-385.813458,-385.806975,-385.806031,-385.843928,9
79772,CC1C2C3OC4C1N2C34,0.2309,72.72,-0.2226,0.0367,0.2594,0.15002,26.684,-401.853643,-401.847267,-401.846323,-401.884091,9
79773,CN1C2C3CC4C1C2N34,1.7536,77.37,-0.1948,0.0566,0.2513,0.161872,27.617,-381.964375,-381.957697,-381.956753,-381.995258,9
79774,CN1C2C3OC4C3C2C14,1.2398,73.95,-0.1905,0.0465,0.2369,0.149401,26.916,-401.848431,-401.841997,-401.841053,-401.878962,9
79775,OC1C2C3CC4C1C2C34,1.7656,76.56,-0.2472,0.063,0.3103,0.161893,28.068,-385.815389,-385.808752,-385.807808,-385.846228,9
79776,OC1C2C3CC4C1C2N34,2.3812,72.81,-0.21,0.0611,0.2711,0.150832,26.838,-401.858715,-401.852419,-401.851475,-401.888975,9
79777,OC1C2C3CC4C1N2C34,1.4613,72.93,-0.2144,0.05,0.2645,0.150826,26.879,-401.856737,-401.850405,-401.849461,-401.887054,9
79778,OC1C2C3CN4C1C2C34,1.599,73.53,-0.2033,0.0624,0.2657,0.150481,26.974,-401.849096,-401.842796,-401.841852,-401.879336,9
79779,OC1C2C3NC4C1N2C34,3.1887,68.78,-0.2252,0.0362,0.2614,0.140108,25.209,-417.901391,-417.895642,-417.894698,-417.931182,9
79780,OC1C2C3OC4C1C2C34,2.7438,68.77,-0.2447,0.0423,0.287,0.138868,25.557,-421.747014,-421.741219,-421.740275,-421.776811,9
79781,OC1C2C3OC4C1N2C34,1.8508,64.9,-0.2348,0.0213,0.2561,0.127306,24.622,-437.78449,-437.778794,-437.77785,-437.814266,9
79782,CC1C2C3CC4C3C1C24,0.0941,84.79,-0.2565,0.0909,0.3473,0.185878,28.842,-349.914147,-349.907492,-349.906548,-349.944745,9
79783,CC1C2C3CC4C3C1N24,1.6656,81.04,-0.2215,0.0801,0.3017,0.174277,28.013,-365.951912,-365.94536,-365.944416,-365.982451,9
79784,CC1C2C3CN4C3C1C24,1.6524,80.67,-0.2216,0.0788,0.3004,0.174305,27.95,-365.950048,-365.943507,-365.942563,-365.980601,9
79785,CC1C2C3OC4C3C1C24,1.8507,76.58,-0.2357,0.0785,0.3143,0.161921,27.337,-385.834168,-385.827759,-385.826815,-385.864653,9
79786,CC1C2C3OC4C3N1C24,1.309,72.75,-0.2276,0.065,0.2926,0.150288,26.471,-401.87011,-401.863847,-401.862902,-401.900457,9
79787,CN1C2C3CN4C3C1C24,1.6828,77.37,-0.2211,0.0691,0.2902,0.162568,27.053,-381.983696,-381.977331,-381.976387,-382.014068,9
79788,CN1C2C3OC4C3C1C24,1.4499,73.08,-0.2097,0.0705,0.2802,0.150148,26.485,-401.866356,-401.860109,-401.859164,-401.896667,9
79789,OC1C2C3C4CN(C13)C24,0.7545,73.82,-0.2218,0.0709,0.2927,0.150718,26.789,-401.866377,-401.860152,-401.859207,-401.89658,9
79790,OC1C2C3CC4C2C1N34,1.8297,73.26,-0.232,0.0645,0.2965,0.151043,26.664,-401.879062,-401.872834,-401.871889,-401.909339,9
79791,OC1C2C3CC4C3C1C24,1.6023,76.96,-0.2492,0.0701,0.3193,0.162724,27.46,-385.841411,-385.835102,-385.834158,-385.871705,9
79792,OC1C2C3CC4C3C1N24,1.3215,73.85,-0.2257,0.0627,0.2883,0.150806,26.744,-401.87654,-401.870243,-401.869299,-401.906882,9
79793,OC1C2C3CN4C3C1C24,2.3389,73.47,-0.2238,0.0716,0.2954,0.150926,26.628,-401.876283,-401.870029,-401.869085,-401.906593,9
79794,OC1C2C3OC4C3C1C24,1.9624,69.47,-0.2377,0.0694,0.3072,0.138486,26.041,-421.761034,-421.754899,-421.753955,-421.791291,9
79795,CC12C3C(O)C1=CCN23,0.8065,78.94,-0.2168,-0.0496,0.1673,0.146779,31.302,-401.826748,-401.818905,-401.81796,-401.858537,9
79796,CC12C3CC=C1C(O)C23,1.8872,82.93,-0.2161,-0.036,0.1801,0.158813,31.887,-385.793719,-385.785798,-385.784854,-385.825558,9
79797,CC1C2C3CC=C1C23C,0.8126,89.68,-0.2041,-0.025,0.1791,0.182161,33.212,-349.866492,-349.858248,-349.857304,-349.898604,9
79798,CC1C2C3CC=C1C23O,1.1446,82.08,-0.2084,-0.0316,0.1768,0.158502,32.13,-385.786098,-385.778136,-385.777191,-385.817921,9
79799,CC1C2N3CC=C1C23C,0.9884,85.53,-0.2059,-0.0387,0.1672,0.170175,32.62,-365.89897,-365.89081,-365.889866,-365.931008,9
79800,CC1N2C3CC=C1C23C,0.5709,86.17,-0.2042,-0.0304,0.1738,0.170213,32.744,-365.9055,-365.897285,-365.89634,-365.937586,9
79801,CN1C2C3CN=C1C23O,2.9799,75.08,-0.2155,-0.0561,0.1594,0.134184,30.96,-417.85073,-417.842917,-417.841973,-417.8824,9
79802,OC1C2C3CC=C1C23O,1.8743,75.41,-0.2117,-0.0362,0.1755,0.134837,31.001,-421.713402,-421.705556,-421.704612,-421.745248,9
79803,CC1C2C3CC=CC2C13,0.2866,87.84,-0.227,0.0211,0.2481,0.185341,30.607,-349.923215,-349.915909,-349.914965,-349.954443,9
79804,CC1C2C3OC=NC2C13,2.0977,75.06,-0.2467,0.0146,0.2614,0.150567,27.782,-401.91635,-401.909546,-401.908602,-401.947237,9
79805,CN1C2C3OC=NC2C13,0.9266,71.92,-0.2165,0.0071,0.2236,0.138255,27.245,-417.938202,-417.931467,-417.930523,-417.969023,9
79806,OC1C2C3C=CCN2C13,1.0436,76.73,-0.2155,0.0146,0.23,0.149597,28.842,-401.876188,-401.869262,-401.868318,-401.907045,9
79807,OC1C2C3CC=CC2C13,1.2109,80.11,-0.2275,0.0203,0.2478,0.161891,29.299,-385.850806,-385.843828,-385.842884,-385.881707,9
79808,OC1C2C3OC=NC2C13,2.1481,67.49,-0.2478,0.013,0.2607,0.127078,26.455,-437.842723,-437.836262,-437.835318,-437.873274,9
79809,CC12CCC3C(C13)C2O,1.6812,80.47,-0.245,0.0682,0.3132,0.183975,32.945,-387.080101,-387.072018,-387.071074,-387.11199,9
79810,CC12CCC3C(C1O)N23,1.617,76.71,-0.2391,0.0552,0.2943,0.172351,32.106,-403.126103,-403.118097,-403.117153,-403.158004,9
79811,CC12CCN3C(C13)C2O,1.0009,76.87,-0.2348,0.0574,0.2921,0.172155,32.048,-403.116462,-403.108499,-403.107555,-403.148291,9
79812,CC12COC3C(C13)C2O,2.8823,73.84,-0.2213,0.0675,0.2888,0.159817,31.309,-422.995234,-422.987442,-422.986497,-423.026935,9
79813,CC12OCC3C(C13)C2O,2.2098,73.48,-0.2463,0.0873,0.3336,0.160151,30.989,-423.005774,-422.998154,-422.99721,-423.037301,9
79814,CC1C2C3CCC1(C)C23,0.1842,87.91,-0.2464,0.0857,0.3321,0.207285,34.211,-351.14969,-351.141362,-351.140417,-351.181753,9
79815,CC1C2C3CCC1(O)C23,1.1575,80.5,-0.2398,0.0722,0.3121,0.183649,33.121,-387.07509,-387.066973,-387.066029,-387.107008,9
79816,CC1C2C3COC1(C)C23,1.4477,81.04,-0.2317,0.0901,0.3219,0.183174,32.708,-387.074578,-387.066442,-387.065498,-387.106619,9
79817,CC1C2C3N2CCC13C,1.5375,84.28,-0.2301,0.0809,0.311,0.195645,33.233,-367.187316,-367.179167,-367.178223,-367.219236,9
79818,CC1C2C3N2CCC13O,2.1868,76.88,-0.2311,0.0654,0.2965,0.171914,32.184,-403.111634,-403.103685,-403.102741,-403.143417,9
79819,CC1C2C3OCC1(C)C23,1.6134,80.57,-0.2232,0.0863,0.3095,0.183425,32.514,-387.06867,-387.060693,-387.059749,-387.100437,9
79820,CC1C2C3OCC1(O)C23,1.1655,73.29,-0.229,0.0616,0.2906,0.15954,31.514,-422.991986,-422.984189,-422.983245,-423.023644,9
79821,CC1N2C3CCC1(C)C23,1.7386,84.22,-0.2173,0.0818,0.2991,0.195673,33.371,-367.188064,-367.179871,-367.178927,-367.220019,9
79822,CC1N2C3CCC1(O)C23,2.4432,76.92,-0.2163,0.0677,0.284,0.171854,32.358,-403.112904,-403.104869,-403.103925,-403.144794,9
79823,CC1N2C3COC1(C)C23,0.6647,77.38,-0.2254,0.0879,0.3134,0.171282,31.98,-403.11134500000003,-403.103275,-403.102331,-403.143409,9
79824,CN1C2C3OCC1(C)C23,0.9998,77.53,-0.1932,0.0882,0.2814,0.171356,31.781,-403.100679,-403.092815,-403.091871,-403.132343,9
79825,OC1C2C3CCC1(O)C23,1.3741,73.55,-0.2413,0.0739,0.3152,0.160527,31.585,-423.006157,-422.998477,-422.997533,-423.037642,9
79826,OC1C2C3N2CCC13O,0.3475,70.03,-0.2311,0.0719,0.3031,0.148372,30.913,-439.041077,-439.033331,-439.032387,-439.072777,9
79827,OC1C2C3OCC1(O)C23,0.6681,65.74,-0.2379,0.0645,0.3024,0.136763,29.696,-458.923468,-458.916187,-458.915243,-458.954693,9
79828,CC12C3C(O)C1CCN23,2.2995,78.05,-0.2312,0.0735,0.3047,0.171943,32.058,-403.116042,-403.107992,-403.107048,-403.148121,9
79829,CC12C3CCC1C(O)C23,1.902,81.4,-0.2397,0.0812,0.321,0.183937,32.853,-387.07739,-387.06923,-387.068286,-387.109551,9
79830,CC12C3COC1C(O)C23,0.498,74.51,-0.2272,0.0768,0.304,0.159934,31.27,-422.996051,-422.988122,-422.987177,-423.02809,9
79831,CC12C3OCC1C(O)C23,1.6101,74.52,-0.2266,0.0758,0.3024,0.159712,31.303,-422.993333,-422.985411,-422.984467,-423.025373,9
79832,CC1C2C3CCC1C23C,0.3264,88.61,-0.2375,0.0853,0.3227,0.207635,34.036,-351.150802,-351.142389,-351.141444,-351.183089,9
79833,CC1C2C3CCC1C23O,1.2776,80.89,-0.2337,0.0739,0.3076,0.183939,32.941,-387.070879,-387.062778,-387.061834,-387.102841,9
79834,CC1C2C3COC1C23C,1.654,81.65,-0.2303,0.0898,0.3201,0.183466,32.542,-387.072267,-387.063994,-387.06305,-387.104633,9
79835,CC1C2C3COC1C23O,1.0966,73.96,-0.225,0.0722,0.2972,0.159809,31.402,-422.991453,-422.983525,-422.982581,-423.023431,9
79836,CC1C2C3OCC1C23C,1.6843,81.4,-0.2204,0.0906,0.311,0.183532,32.446,-387.069907,-387.061802,-387.060858,-387.10195,9
79837,CC1C2C3OCC1C23O,0.9868,73.75,-0.2192,0.0699,0.2891,0.159831,31.357,-422.989413,-422.981613,-422.980669,-423.021131,9
79838,CC1C2OCC3N1C23C,0.7959,77.99,-0.2241,0.0918,0.316,0.171639,31.82,-403.111063,-403.102896,-403.101952,-403.143374,9
79839,CN1C2C3CCC1C23C,0.8224,85.52,-0.1912,0.0881,0.2794,0.195639,33.239,-367.182748,-367.174444,-367.1735,-367.21495,9
79840,CN1C2C3OCC1C23C,1.0708,78.4,-0.1919,0.092,0.2839,0.171541,31.62,-403.099835,-403.09184,-403.090896,-403.131803,9
79841,CN1C2C3OCC1C23O,1.2575,70.87,-0.1942,0.0674,0.2616,0.147848,30.519,-439.018442,-439.010784,-439.00984,-439.050022,9
79842,OC1C2C3CCC1C23O,1.5898,73.85,-0.2317,0.0672,0.2989,0.160639,31.554,-423.000468,-422.992687,-422.991743,-423.032151,9
79843,OC1C2C3COC1C23O,2.5233,66.31,-0.2387,0.0656,0.3043,0.136982,29.573,-458.921412,-458.914079,-458.913134,-458.952766,9
79844,OC1C2C3OCC1C23O,2.2107,66.95,-0.2167,0.0636,0.2803,0.136253,30.118,-458.915175,-458.907586,-458.906642,-458.946794,9
79845,CC12CCC3C1C(O)C23,1.3412,82.38,-0.2536,0.081,0.3346,0.183988,32.457,-387.058548,-387.050655,-387.049711,-387.090236,9
79846,CC12CCN3C1C(O)C23,1.1127,78.71,-0.23,0.0711,0.301,0.172077,31.82,-403.089062,-403.08124,-403.080296,-403.120721,9
79847,CC12COC3C1C(O)C23,1.7473,74.64,-0.2333,0.0746,0.3079,0.159959,30.968,-422.978424,-422.970806,-422.969862,-423.009906,9
79848,CC12OCC3C1C(O)C23,2.3808,75.13,-0.2338,0.0758,0.3096,0.159814,31.006,-422.984105,-422.976485,-422.97554,-423.015581,9
79849,CC1C2C3CCC2(C)C13,0.0792,89.85,-0.2752,0.0986,0.3737,0.207248,33.855,-351.132523,-351.124255,-351.123311,-351.164641,9
79850,CC1C2C3CCC2(O)C13,1.3331,82.25,-0.2516,0.077,0.3286,0.183847,32.591,-387.060452,-387.052514,-387.05157,-387.092238,9
79851,CC1C2C3COC2(C)C13,1.3881,82.38,-0.2306,0.1017,0.3323,0.183175,32.36,-387.057162,-387.049188,-387.048243,-387.08904,9
79852,CC1C2C3OCC2(C)C13,1.6607,82.16,-0.2336,0.0888,0.3224,0.183295,32.326,-387.054084,-387.046091,-387.045147,-387.086008,9
79853,CC1C2C3OCC2(O)C13,1.452,74.68,-0.2385,0.063,0.3015,0.159796,31.092,-422.978926,-422.971246,-422.970302,-423.010547,9
79854,CC1C2N3CCC2(O)C13,1.9567,78.93,-0.2263,0.0694,0.2956,0.171968,31.867,-403.093399,-403.08557,-403.084625,-403.125093,9
79855,CN1C2C3CCC2(O)C13,2.214,79.33,-0.1961,0.0703,0.2665,0.171527,32.106,-403.081353,-403.073423,-403.072479,-403.113151,9
79856,CN1C2C3COC2(C)C13,0.385,79.71,-0.2074,0.0936,0.301,0.170577,32.001,-403.074995,-403.066767,-403.065823,-403.107965,9
79857,CN1C2C3OCC2(C)C13,2.0733,79.1,-0.2062,0.0829,0.2891,0.170575,32.016,-403.070143,-403.061857,-403.060912,-403.103492,9
79858,CN1C2C3OCC2(O)C13,2.0587,71.62,-0.206,0.0548,0.2608,0.147464,30.572,-438.998287,-438.990675,-438.98973,-439.029794,9
79859,OC1C2C3CCC2(O)C13,2.1475,74.63,-0.2467,0.0749,0.3216,0.160431,31.31,-422.98711,-422.97948,-422.978535,-423.018606,9
79860,OC1C2C3OCC2(O)C13,2.7227,67.17,-0.2402,0.0604,0.3006,0.136326,29.807,-458.905084,-458.897715,-458.896771,-458.936414,9
79861,OC1C2N3CCC2(O)C13,3.254,70.98,-0.241,0.0627,0.3037,0.149117,30.02,-439.021953,-439.014674,-439.01373,-439.053178,9
79862,CC12C(O)C3C1CCC23,1.6164,81.73,-0.2458,0.0757,0.3215,0.183789,32.638,-387.063916,-387.055798,-387.054854,-387.096001,9
79863,CC12C(O)C3C1CCN23,0.902,78.57,-0.2287,0.0768,0.3056,0.171942,31.897,-403.096593,-403.088636,-403.087692,-403.128482,9
79864,CC12C(O)C3C1COC23,1.6232,74.66,-0.2304,0.0786,0.309,0.159757,31.06,-422.983391,-422.975569,-422.974625,-423.015246,9
79865,CC1C2C3CCC2C13C,0.1745,89.52,-0.2727,0.0883,0.3611,0.207153,33.901,-351.13693,-351.12853,-351.127586,-351.169251,9
79866,CC1C2C3CCC2C13O,1.3032,82.07,-0.2513,0.0747,0.3259,0.183812,32.65,-387.064717,-387.056625,-387.05568,-387.096749,9
79867,CC1C2C3COC2C13C,1.599,81.95,-0.2297,0.0927,0.3224,0.183168,32.358,-387.057278,-387.049161,-387.048216,-387.089395,9
79868,CC1C2C3COC2C13O,0.8375,74.43,-0.2281,0.0714,0.2995,0.159661,31.187,-422.984068,-422.976227,-422.975283,-423.015926,9
79869,CC1N2C3CCC2C13O,1.6317,78.75,-0.2361,0.0722,0.3083,0.172137,31.963,-403.099052,-403.091055,-403.090111,-403.131018,9
79870,CN1C2C3COC2C13C,0.5215,78.79,-0.2121,0.0912,0.3033,0.171021,31.792,-403.081826,-403.073798,-403.072853,-403.113853,9
79871,OC1C2C3CCC2C13O,1.734,74.61,-0.2511,0.0742,0.3253,0.160534,31.253,-422.992331,-422.984601,-422.983657,-423.023996,9
79872,OC1C2C3COC2C13O,1.5446,67.16,-0.2294,0.0701,0.2994,0.136206,29.884,-458.90823,-458.90071,-458.899766,-458.939769,9
79873,CC12C(O)C1C1CCC21,1.2976,82.23,-0.2234,0.0703,0.2936,0.182784,33.678,-387.031971,-387.023631,-387.022687,-387.064131,9
79874,CC12C(O)C1C1COC21,2.9877,75.21,-0.2331,0.0635,0.2966,0.158898,31.918,-422.951827,-422.943745,-422.942801,-422.983882,9
79875,CC12C(O)C1C1OCC21,2.7145,74.33,-0.2338,0.0528,0.2866,0.159874,31.091,-422.960175,-422.9525,-422.951556,-422.99179,9
79876,CC1C2C3CCC3C12C,0.2333,89.59,-0.2216,0.0821,0.3038,0.206508,34.917,-351.101323,-351.092655,-351.091711,-351.13392,9
79877,CC1C2C3CCC3C12O,1.224,81.92,-0.2267,0.0774,0.3041,0.182635,33.929,-387.025372,-387.016869,-387.015925,-387.057904,9
79878,CC1C2C3COC3C12C,1.7108,82.14,-0.2345,0.0665,0.301,0.182719,33.155,-387.027778,-387.019399,-387.018455,-387.060141,9
79879,CC1C2C3COC3C12O,1.0202,74.45,-0.2349,0.0619,0.2968,0.158996,32.064,-422.951097,-422.942988,-422.942044,-422.983203,9
79880,CC1C2C3OCC3C12C,1.9204,82.05,-0.2349,0.0658,0.3006,0.182727,33.129,-387.027603,-387.019273,-387.018328,-387.059885,9
79881,CC1C2C3OCC3C12O,1.7022,74.49,-0.2388,0.0638,0.3026,0.158808,32.15,-422.951191,-422.943017,-422.942072,-422.983417,9
79882,CC1C2N3CCC3C12O,2.6577,78.55,-0.2056,0.0662,0.2718,0.171044,32.941,-403.061837,-403.053506,-403.052561,-403.094192,9
79883,CC1N2C3COC3C12C,0.3214,78.49,-0.2223,0.0522,0.2745,0.170876,32.488,-403.065188,-403.056973,-403.056029,-403.097319,9
79884,CN1C2C3COC3C12C,1.3925,78.93,-0.2156,0.0585,0.2742,0.170483,32.516,-403.060767,-403.05245,-403.051506,-403.093089,9
79885,CN1C2C3OCC3C12C,1.6677,78.83,-0.2162,0.0576,0.2738,0.170421,32.527,-403.060672,-403.05237,-403.051425,-403.092971,9
79886,OC1C2C3CCC3C12O,1.2588,74.59,-0.2291,0.0635,0.2926,0.158917,32.661,-422.955663,-422.947471,-422.946527,-422.987827,9
79887,OC1C2C3COC3C12O,2.4397,67.58,-0.2306,0.058,0.2886,0.13516,30.824,-458.875395,-458.867552,-458.866608,-458.907269,9
79888,OC1C2C3OCC3C12O,1.4719,66.95,-0.2328,0.0495,0.2823,0.135815,30.165,-458.883682,-458.876017,-458.875072,-458.915726,9
79889,OC1C2N3CCC3C12O,2.3779,71.28,-0.205,0.0516,0.2566,0.147367,31.626,-438.991231,-438.983188,-438.982244,-439.023372,9
79890,CC1C2C3CCCC2C13,0.0868,89.63,-0.2781,0.0914,0.3694,0.209224,32.064,-351.128847,-351.121148,-351.120203,-351.160508,9
79891,CC1C2C3CCOC2C13,1.4061,82.22,-0.2348,0.0952,0.33,0.185271,30.557,-387.050029,-387.042613,-387.041668,-387.081455,9
79892,CC1C2C3COCC2C13,1.4112,82.58,-0.2419,0.0962,0.3381,0.185155,30.428,-387.046438,-387.038966,-387.038022,-387.078001,9
79893,CC1C2C3COCC2N13,2.4417,79.33,-0.2264,0.0861,0.3124,0.173115,29.905,-403.073027,-403.065466,-403.064522,-403.104907,9
79894,CC1C2C3OCCN2C13,0.4328,79.25,-0.2117,0.0882,0.2999,0.173017,30.066,-403.076528,-403.069157,-403.068213,-403.107951,9
79895,CC1C2C3OCOC2C13,1.6773,74.44,-0.2462,0.0926,0.3388,0.161544,28.917,-422.975977,-422.968883,-422.967939,-423.007154,9
79896,CN1C2C3CCOC2C13,0.6156,79.3,-0.211,0.0859,0.297,0.17298,30.062,-403.074205,-403.066801,-403.065857,-403.105696,9
79897,CN1C2C3OCOC2C13,1.345,71.4,-0.2208,0.0841,0.3049,0.149185,28.405,-438.998625,-438.991571,-438.990627,-439.029792,9
79898,OC1C2C3CCCC2C13,1.7415,81.6,-0.2482,0.0744,0.3226,0.185659,30.882,-387.055861,-387.048427,-387.047483,-387.087289,9
79899,OC1C2C3CCCN2C13,1.1046,78.66,-0.2091,0.0759,0.2849,0.1736,30.224,-403.082642,-403.075357,-403.074413,-403.113893,9
79900,OC1C2C3CCOC2C13,1.9382,74.25,-0.2365,0.0664,0.3029,0.161652,29.419,-422.974834,-422.967669,-422.966725,-423.006046,9
79901,OC1C2C3COCC2C13,2.2932,74.98,-0.2432,0.0781,0.3214,0.161735,29.096,-422.973935,-422.966806,-422.965862,-423.005153,9
79902,OC1C2C3OCCN2C13,1.1143,71.49,-0.2143,0.0672,0.2815,0.14961,28.719,-439.002451,-438.995437,-438.994493,-439.033496,9
79903,OC1C2C3OCOC2C13,1.7404,66.86,-0.2468,0.0705,0.3173,0.138065,27.594,-458.901498,-458.894757,-458.893812,-458.932316,9
79904,CC1=CC2C(O)C2C1=O,3.3288,75.36,-0.2395,-0.0547,0.1848,0.13549,31.247,-421.845115,-421.836863,-421.835918,-421.877944,9
79905,CC1C2C=C(C)C(=O)C12,3.2386,82.31,-0.2334,-0.0453,0.1881,0.159093,32.619,-385.922663,-385.914027,-385.913083,-385.955839,9
79906,CC1C2C=C(C)C(=O)N12,4.0463,78.58,-0.2424,-0.044,0.1984,0.147391,31.607,-401.972446,-401.963994,-401.96305,-402.005431,9
79907,CC1C2N=C(N)C(=O)C12,0.7528,75.13,-0.2267,-0.0546,0.1722,0.136903,31.537,-418.034816,-418.026635,-418.025691,-418.067223,9
79908,CN1C2C=C(C)C(=O)C12,2.8839,78.35,-0.2297,-0.0606,0.1691,0.147056,31.84,-401.948685,-401.940143,-401.939199,-401.981787,9
79909,NC1=NC2C(O)C2C1=O,1.9407,68.44,-0.2382,-0.0607,0.1775,0.113222,30.196,-453.958503,-453.950665,-453.949721,-453.990599,9
79910,CC1=CC2C(O)C2C1O,2.2999,76.01,-0.2318,0.0029,0.2348,0.159583,33.081,-423.019967,-423.011586,-423.010642,-423.052394,9
79911,CC1C2C(O)C2C=C1C,1.7354,83.68,-0.217,0.0142,0.2312,0.182549,34.892,-387.091863,-387.083035,-387.082091,-387.124637,9
79912,CC1C2C=C(C)C(C)C12,0.2658,91.23,-0.2135,0.027,0.2405,0.206017,36.329,-351.165884,-351.156659,-351.155715,-351.199048,9
79913,CC1C2C=C(C)C(O)C12,1.3823,84.2,-0.2198,0.0176,0.2374,0.182085,35.323,-387.090112,-387.080912,-387.079968,-387.123454,9
79914,CN1C2C=C(C)C(O)C12,2.6631,80.53,-0.2168,0.0052,0.222,0.170214,34.451,-403.120954,-403.111902,-403.110957,-403.154138,9
79915,CC1=CC2C(O)C1C2=O,3.364,75.01,-0.238,0.0068,0.2448,0.135037,31.262,-421.817604,-421.809474,-421.80853,-421.850025,9
79916,CC1C2C=C(C)C1C2=O,2.6803,81.9,-0.2331,0.008,0.2411,0.158731,32.463,-385.891174,-385.882786,-385.881842,-385.923827,9
79917,CN1C2C=C(C)C1C2=O,1.815,79.4,-0.2339,0.0075,0.2414,0.146557,31.928,-401.92071,-401.912291,-401.911347,-401.95353,9
79918,NC1=[NH+]C2C(O)[C-]1C2=O,6.6293,71.95,-0.1732,-0.0185,0.1547,0.11175,31.211,-453.862009,-453.853962,-453.853018,-453.894191,9
79919,CC1=CC2C(O)C1C2O,2.4628,77.5,-0.2225,0.0217,0.2443,0.15957,32.71,-422.99722,-422.989116,-422.988172,-423.02927,9
79920,CC1C2C=C(C)C1C2C,0.2862,91.72,-0.2111,0.0255,0.2365,0.205653,36.114,-351.137211,-351.128094,-351.12715,-351.170265,9
79921,CC1C2C=C(C)C1C2O,1.1434,84.46,-0.2147,0.0233,0.2381,0.182197,34.826,-387.066107,-387.057296,-387.056352,-387.098865,9
79922,CN1C2C=C(C)C1C2O,1.9144,81.79,-0.1923,0.0222,0.2145,0.16966,34.461,-403.085611,-403.076737,-403.075792,-403.118482,9
79923,CC12OC(N)=NC1C2N,2.6693,72.12,-0.2186,0.0481,0.2668,0.148855,33.319,-435.26893,-435.260304,-435.25936,-435.301579,9
79924,CC12OC(N)=NC1C2O,2.234,68.91,-0.2187,0.0466,0.2653,0.136003,32.523,-455.147468,-455.139038,-455.138094,-455.1799,9
79925,CC1=CC2C(O)C2(C)C1,1.6933,84.52,-0.2179,0.016,0.2339,0.181698,35.559,-387.097583,-387.088477,-387.087532,-387.130644,9
79926,CC1=CC2C(O)C2(O)C1,3.0089,77.24,-0.2216,0.0112,0.2328,0.158014,34.418,-423.019938,-423.011155,-423.010211,-423.052686,9
79927,CC1=NC2C(O)C2(C)O1,0.8359,72.42,-0.2332,0.0193,0.2525,0.146036,33.171,-439.092177,-439.083137,-439.082193,-439.125768,9
79928,CC1C2C=C(C)CC12C,0.2764,92.04,-0.2129,0.0282,0.2411,0.205201,36.901,-351.17286,-351.163396,-351.162452,-351.206281,9
79929,CC1C2C=C(C)CC12O,1.4704,84.69,-0.2162,0.0244,0.2406,0.181416,35.878,-387.095869,-387.086636,-387.085692,-387.129102,9
79930,CC1C2N=C(C)OC12C,1.4039,79.71,-0.2305,0.0259,0.2564,0.169886,34.351,-403.170056,-403.160874,-403.15993,-403.203561,9
79931,CC1C2N=C(N)OC12C,1.6435,76.25,-0.2127,0.0553,0.2679,0.159495,33.878,-419.225259,-419.21641,-419.215466,-419.258273,9
79932,CC1C2C=C3CCC3C12,0.4407,88.15,-0.2152,0.0192,0.2344,0.184801,31.468,-349.923096,-349.915473,-349.914529,-349.954706,9
79933,CC1C2C=C3COC3C12,1.3646,80.51,-0.2291,-0.0001,0.2289,0.160709,29.925,-385.837132,-385.829603,-385.828659,-385.868899,9
79934,CC1C2N=C3OCC3C12,3.4229,75.15,-0.2349,0.0092,0.2441,0.149544,28.854,-401.90427,-401.897053,-401.896109,-401.935674,9
79935,CN1C2C=C3COC3C12,1.601,77.1,-0.2262,-0.0114,0.2148,0.14878,29.042,-401.867489,-401.860119,-401.859175,-401.899078,9
79936,OC1C2C=C3CCC3C12,1.3188,80.59,-0.2184,0.0053,0.2238,0.161128,30.202,-385.848796,-385.841479,-385.840535,-385.880101,9
79937,OC1C2C=C3COC3C12,1.8364,72.91,-0.2289,-0.0093,0.2196,0.13789,27.933,-421.764391,-421.757597,-421.75665300000003,-421.79526,9
79938,OC1C2N=C3NCC3C12,1.3513,71.89,-0.2246,0.0079,0.2325,0.138653,28.363,-417.956934,-417.949921,-417.948977,-417.988055,9
79939,OC1C2N=C3OCC3C12,2.7043,67.65,-0.2419,-0.0019,0.24,0.12594,27.48,-437.831235,-437.824342,-437.823398,-437.862323,9
79940,CC12C(O)C1C=CC2=O,3.3333,74.5,-0.2405,-0.0607,0.1798,0.135455,31.418,-421.84207,-421.833892,-421.832948,-421.874438,9
79941,CC1C2C=CC(=O)C12C,3.3977,81.43,-0.235,-0.0507,0.1843,0.158987,32.8,-385.919361,-385.910796,-385.909852,-385.952105,9
79942,CC1C2C=CC(=O)C12O,2.9412,74.48,-0.2454,-0.0632,0.1821,0.135388,31.499,-421.84094,-421.832779,-421.831835,-421.873247,9
79943,CC1N2C=CC(=O)C12C,2.9723,78.47,-0.2361,-0.0504,0.1857,0.147215,31.944,-401.962299,-401.953896,-401.952952,-401.994895,9
79944,CN1C2C=CC(=O)C12C,2.8278,77.8,-0.2298,-0.0651,0.1648,0.146873,32.118,-401.947764,-401.939298,-401.938354,-401.980402,9
79945,OC1C2C=CC(=O)C12O,3.9588,67.57,-0.2486,-0.0623,0.1862,0.111739,30.172,-457.762262,-457.754435,-457.753491,-457.794247,9
79946,CC1C2C(N=CN12)C#C,2.2759,78.58,-0.244,-0.0073,0.2366,0.135873,30.891,-380.813725,-380.80566,-380.804715,-380.846225,9
79947,CC1C2C(N=CN12)C#N,5.2325,73.18,-0.2622,-0.0271,0.2351,0.125546,28.829,-396.919814,-396.912112,-396.911167,-396.952126,9
79948,CC1C2C=CC(C#C)C12,0.7145,85.33,-0.2291,0.0128,0.242,0.15915,32.87,-348.715412,-348.707076,-348.706132,-348.74796,9
79949,CC1C2C=CC(C#C)N12,1.5472,81.96,-0.2208,0.0042,0.2249,0.147167,32.064,-364.750428,-364.742286,-364.741341,-364.782675,9
79950,CC1C2C=CC(C#N)C12,4.0835,80.01,-0.2485,-0.0049,0.2436,0.148985,30.715,-364.824702,-364.816751,-364.815807,-364.857052,9
79951,CC1C2C=CC(C#N)N12,4.0333,76.66,-0.2393,-0.0142,0.2252,0.136916,29.971,-380.858178,-380.850406,-380.849462,-380.890232,9
79952,CN1C2C=CC(C#N)C12,3.8216,76.77,-0.2413,-0.0177,0.2235,0.136975,29.877,-380.85532,-380.847508,-380.846564,-380.887526,9
79953,OC1C2C=CC(C#C)C12,1.6726,78.22,-0.2256,0.0018,0.2274,0.135351,31.679,-384.639079,-384.630896,-384.629952,-384.671749,9
79954,OC1C2C=CC(C#N)C12,4.9622,72.96,-0.2449,-0.0176,0.2272,0.12529,29.39,-400.746877,-400.739251,-400.738306,-400.77897,9
79955,CC1(C)C=CC2C(O)C12,1.5394,82.88,-0.2233,0.009,0.2323,0.182339,35.062,-387.086771,-387.078116,-387.077172,-387.119106,9
79956,CC1(O)C=CC2C(O)C12,1.5487,76.0,-0.2341,0.0002,0.2343,0.158521,33.964,-423.013444,-423.00499,-423.004045,-423.045667,9
79957,CC1C2C=CC(C)(C)C12,0.1624,90.48,-0.2233,0.0222,0.2455,0.20574,36.555,-351.160866,-351.151784,-351.15084,-351.193622,9
79958,CC1C2C=CC(C)(O)C12,1.216,83.47,-0.2279,0.0131,0.241,0.181815,35.538,-387.088386,-387.07944,-387.078496,-387.121127,9
79959,CN1C2C=CC(C)(C)C12,1.2122,86.96,-0.2191,0.0097,0.2289,0.193812,35.682,-367.192561,-367.183614,-367.18267,-367.225195,9
79960,CN1C2C=CC(C)(O)C12,2.3964,79.95,-0.2193,0.0006,0.22,0.169876,34.693,-403.119257,-403.110436,-403.109492,-403.15187,9
79961,CC12C(O)C1C=CC2O,2.4115,75.13,-0.2361,-0.0042,0.2319,0.159257,33.41,-423.016407,-423.007998,-423.007054,-423.048653,9
79962,CC1C2C=CC(C)C12C,0.2003,90.4,-0.2203,0.0219,0.2421,0.205736,36.588,-351.16317,-351.153941,-351.152997,-351.196122,9
79963,CC1C2C=CC(C)C12O,1.3401,83.09,-0.2227,0.0182,0.2409,0.18192,35.575,-387.086876,-387.077856,-387.076912,-387.119669,9
79964,CC1C2C=CC(O)C12C,1.6864,82.91,-0.2276,0.0063,0.2339,0.182417,35.289,-387.088049,-387.079098,-387.078154,-387.12081,9
79965,CC1C2C=CC(O)C12O,1.7833,75.56,-0.2291,0.0011,0.2303,0.158681,34.184,-423.011247,-423.002561,-423.001616,-423.043789,9
79966,CC1C=CC2C(O)C12C,1.5327,82.89,-0.2205,0.0088,0.2292,0.182145,35.219,-387.089545,-387.080659,-387.079715,-387.122199,9
79967,CC1C=CC2C(O)C12O,0.9493,75.57,-0.2217,0.0051,0.2268,0.158428,34.159,-423.012161,-423.003525,-423.002581,-423.044589,9
79968,CN1C2C=CC(O)C12C,2.2643,80.01,-0.2188,-0.0008,0.2181,0.169868,34.815,-403.119916,-403.110854,-403.10991,-403.152876,9
79969,OC1C2C=CC(O)C12O,1.767,67.76,-0.2342,-0.0084,0.2258,0.135552,32.326,-458.938305,-458.930135,-458.929191,-458.970359,9
79970,CC1C2C(C=O)N=CN12,2.9675,72.27,-0.2395,-0.0306,0.209,0.136114,29.556,-417.990434,-417.982496,-417.981552,-418.023007,9
79971,CC1C2C=CC(C=O)C12,3.0574,81.33,-0.2374,-0.0232,0.2142,0.159409,31.606,-385.893554,-385.885268,-385.884324,-385.926765,9
79972,CC1C2C=CC(C=O)N12,2.8974,76.91,-0.221,-0.0276,0.1934,0.14712,30.757,-401.929157,-401.921152,-401.920208,-401.961485,9
79973,CC1C2C=CN(C=O)C12,3.6382,80.46,-0.2114,-0.0101,0.2013,0.148593,30.547,-401.970951,-401.962942,-401.961998,-402.003606,9
79974,CC1C2N=CN(C=O)C12,3.4887,75.4,-0.24,-0.03,0.21,0.137026,29.448,-418.028732,-418.020817,-418.019873,-418.061435,9
79975,CN1C2C=CC(C=O)C12,1.9265,76.58,-0.2317,-0.0252,0.2065,0.147196,30.697,-401.926104,-401.91797,-401.917026,-401.958918,9
79976,OC1C2C=CC(C=O)C12,3.2375,72.54,-0.2338,-0.0171,0.2167,0.135486,30.166,-421.820318,-421.812378,-421.811434,-421.853095,9
79977,OC1C2C=CN(C=O)C12,3.4255,73.22,-0.2158,-0.0203,0.1955,0.124882,29.261,-437.89282,-437.885139,-437.884195,-437.925152,9
79978,OC1C2N=CN(C=N)C12,2.774,73.46,-0.2219,-0.0221,0.1998,0.125693,29.198,-434.051286,-434.043436,-434.042492,-434.083949,9
79979,OC1C2N=CN(C=O)C12,3.3145,68.24,-0.2429,-0.033,0.2099,0.113245,28.215,-453.950659,-453.942912,-453.941967,-453.983379,9
79980,CC12C=CC(C1O)C2=O,2.1525,73.28,-0.245,-0.0081,0.2369,0.135083,31.336,-421.816278,-421.808213,-421.807269,-421.848506,9
79981,CC1C2C=CC1(C)C2=O,2.4971,80.5,-0.24,0.004,0.244,0.158366,32.906,-385.888772,-385.880302,-385.879357,-385.921294,9
79982,CC1C2C=CC1(O)C2=O,2.2474,73.33,-0.2315,-0.0017,0.2298,0.134531,31.867,-421.81172,-421.803415,-421.802471,-421.844202,9
79983,CN1C2C=CC1(C)C2=O,1.6613,77.49,-0.2351,0.002,0.2371,0.146196,32.358,-401.919936,-401.911491,-401.910547,-401.952536,9
79984,CC12C=CC(C1O)C2O,2.5048,75.78,-0.2353,0.0044,0.2397,0.158729,33.612,-422.994878,-422.986494,-422.98555,-423.027039,9
79985,CC1C2C=CC1(C)C2C,0.2924,90.1,-0.2198,0.0179,0.2377,0.205193,36.62,-351.13429,-351.125157,-351.124213,-351.167094,9
79986,CC1C2C=CC1(C)C2O,1.2199,83.14,-0.2233,0.0165,0.2397,0.181786,35.309,-387.064162,-387.055314,-387.05437,-387.096698,9
79987,CC1C2C=CC1(O)C2C,1.2124,82.81,-0.225,0.0119,0.2369,0.181667,35.434,-387.060596,-387.051728,-387.050784,-387.093192,9
79988,CC1C2C=CC1(O)C2O,2.2624,75.61,-0.2259,0.0132,0.2391,0.158442,33.938,-422.991753,-422.983278,-422.982334,-423.023962,9
79989,CN1C2C=CC1(C)C2O,2.0247,79.98,-0.1918,0.0164,0.2082,0.169295,34.934,-403.085205,-403.076349,-403.075405,-403.117759,9
79990,OC1C2C=CC1(O)C2O,2.9007,68.26,-0.2332,0.0012,0.2345,0.13533,32.299,-458.921015,-458.912995,-458.91205,-458.952824,9
79991,CC12C=CC(C=C1)C2O,1.4197,78.96,-0.2311,-0.0095,0.2216,0.160287,31.606,-385.88503,-385.877531,-385.876587,-385.916195,9
79992,CC1C2C=CC1(C)C=C2,0.0678,85.71,-0.2174,-0.0019,0.2156,0.183246,33.391,-349.951952,-349.943984,-349.94304,-349.983471,9
79993,CC1C2C=CC1(O)C=C2,1.2954,78.27,-0.2232,-0.0055,0.2177,0.159345,32.421,-385.876235,-385.868376,-385.867432,-385.907792,9
79994,OC1C2C=CC1(O)C=C2,2.039,71.44,-0.2259,-0.004,0.2218,0.136214,30.882,-421.805348,-421.797916,-421.796972,-421.83645,9
79995,CC1C2C=CC11CCC21,0.2954,86.91,-0.2147,0.0115,0.2261,0.184193,31.507,-349.877989,-349.870638,-349.869693,-349.90903,9
79996,CC1C2C=CC11CCN21,1.2858,83.28,-0.2085,0.0068,0.2153,0.172054,30.895,-365.914187,-365.90692,-365.905975,-365.945181,9
79997,CC1C2C=CC11COC21,1.648,79.27,-0.2266,-0.0003,0.2263,0.160298,29.791,-385.795305,-385.788213,-385.787269,-385.82621,9
79998,CC1C2C=CC11OCC21,1.5164,78.98,-0.2223,-0.0004,0.2219,0.16018,29.981,-385.789333,-385.782234,-385.78129,-385.820225,9
79999,CN1C2C=CC11CCC21,1.0906,83.5,-0.195,0.0108,0.2057,0.171599,31.118,-365.897329,-365.889976,-365.889032,-365.928421,9
80000,CN1C2C=CC11COC21,1.1409,76.03,-0.2043,-0.0019,0.2024,0.147824,29.315,-401.81765,-401.810664,-401.809719,-401.848384,9
80001,OC1C2C=CC11CCC21,1.5377,79.54,-0.228,-0.001,0.227,0.161181,29.782,-385.809456,-385.802594,-385.801649,-385.840069,9
80002,OC1C2C=CC11CCN21,0.6265,75.91,-0.2159,-0.006,0.2099,0.149128,29.126,-401.846127,-401.83937,-401.838426,-401.876661,9
80003,OC1C2C=CC11COC21,2.4692,72.03,-0.2382,-0.0125,0.2256,0.137279,28.067,-421.725458,-421.718856,-421.717912,-421.755935,9
80004,OC1C2C=CC11OCC21,2.3088,71.58,-0.2273,-0.0129,0.2145,0.137117,28.296,-421.718734,-421.712125,-421.711181,-421.74918,9
80005,CC1=CC2C=CC1C2O,1.6681,80.06,-0.2249,-0.0026,0.2224,0.160775,31.128,-385.888503,-385.881003,-385.880059,-385.919915,9
80006,CC1C2C=CC1C(C)=C2,0.282,87.18,-0.2107,0.004,0.2147,0.183665,32.921,-349.956278,-349.948249,-349.947305,-349.988152,9
80007,CC1C2C=CC1C1CC21,0.221,84.89,-0.2305,0.0174,0.2479,0.185865,30.595,-349.940666,-349.933621,-349.932676,-349.971421,9
80008,CC1C2C=CC1C1OC21,1.7772,76.85,-0.2328,0.0033,0.2361,0.161618,29.07,-385.867866,-385.861053,-385.860109,-385.898499,9
80009,CN1C2C=CC1C1CC21,0.7398,81.55,-0.1948,0.02,0.2149,0.173053,30.33,-365.964068,-365.956726,-365.955782,-365.995942,9
80010,CN1C2C=CC1C1NC21,1.9196,78.2,-0.1895,0.0146,0.2041,0.161658,29.512,-382.008673,-382.001622,-382.000678,-382.0397,9
80011,CN1C2C=CC1C1OC21,1.5681,73.87,-0.2009,0.0037,0.2047,0.149042,28.674,-401.893666,-401.886765,-401.885821,-401.92454,9
80012,OC1C2C=CC1C1CC21,1.8444,77.44,-0.2454,0.0047,0.2501,0.162708,29.027,-385.868595,-385.862004,-385.861059,-385.898935,9
80013,OC1C2C=CC1C1NC21,3.1844,73.76,-0.2344,0.0008,0.2352,0.151257,28.199,-401.91092,-401.904482,-401.903538,-401.94117,9
80014,OC1C2C=CC1C1OC21,3.019,69.55,-0.2445,-0.009,0.2355,0.138488,27.452,-421.794657,-421.78831,-421.787366,-421.82488,9
80015,OC1C2C=CC1N1CC21,1.1449,74.01,-0.2215,-0.0044,0.2171,0.150738,28.295,-401.902997,-401.896495,-401.895551,-401.933281,9
80016,CC1(C)C2C=CC1C2O,1.4127,82.78,-0.2283,0.0145,0.2428,0.18209,35.002,-387.049026,-387.040369,-387.039425,-387.081541,9
80017,CC1(O)C2C=CC1C2O,2.6911,75.94,-0.2291,0.0132,0.2422,0.159189,32.998,-422.99271,-422.984821,-422.983877,-423.024197,9
80018,CC1C2C=CC1C2(C)C,0.2109,90.19,-0.2206,0.014,0.2345,0.205403,36.341,-351.126184,-351.117237,-351.116293,-351.158816,9
80019,CC1C2C=CC1C2(C)O,1.3368,82.76,-0.2361,0.0013,0.2374,0.18235,34.603,-387.062837,-387.054416,-387.053471,-387.094958,9
80020,CN1C2C=CC1C2(C)C,0.9827,87.11,-0.1906,0.0136,0.2042,0.192688,35.991,-367.141029,-367.131911,-367.130967,-367.174289,9
80021,CN1C2C=CC1C2(C)O,2.0102,80.55,-0.1963,0.0195,0.2158,0.168776,34.988,-403.073897,-403.064917,-403.063972,-403.10717,9
80022,CC1C2C=CC1C21CC1,0.167,87.38,-0.2202,0.0141,0.2344,0.183291,32.561,-349.904808,-349.896975,-349.896031,-349.936464,9
80023,CC1C2C=CC1C21CO1,1.8196,79.76,-0.2292,0.0103,0.2395,0.159596,30.754,-385.832456,-385.82493,-385.823986,-385.863917,9
80024,CN1C2C=CC1C21CC1,1.1065,83.56,-0.2016,0.012,0.2136,0.171003,32.038,-365.92646,-365.918696,-365.917751,-365.958034,9
80025,CN1C2C=CC1C21CN1,1.4525,79.92,-0.2115,0.0082,0.2197,0.159858,31.067,-381.970857,-381.963254,-381.96231,-382.00234,9
80026,CN1C2C=CC1C21CO1,1.4618,76.12,-0.2194,0.0074,0.2268,0.147232,30.249,-401.855961,-401.848461,-401.847516,-401.887422,9
80027,OC1C2C=CC1C21CC1,1.4817,79.75,-0.2334,0.0024,0.2358,0.160275,30.836,-385.83593,-385.828591,-385.827646,-385.867166,9
80028,OC1C2C=CC1C21CN1,1.3139,76.09,-0.2366,-0.001,0.2356,0.149151,29.867,-401.878101,-401.870944,-401.87,-401.909206,9
80029,OC1C2C=CC1C21CO1,0.2167,72.33,-0.2434,-0.0019,0.2415,0.136486,29.068,-421.761579,-421.754534,-421.75359,-421.792636,9
80030,CC1C2C=CC1C2C#C,0.4808,86.98,-0.2298,-0.0007,0.229,0.159184,32.466,-348.68863,-348.680638,-348.679694,-348.720623,9
80031,CC1C2C=CC1C2C#N,4.0283,80.97,-0.2487,-0.0185,0.2302,0.148969,30.34,-364.796847,-364.789216,-364.788272,-364.828681,9
80032,C#CC1C2C=CC1N2C,0.9451,82.73,-0.2184,-0.0037,0.2147,0.147162,31.638,-364.718834,-364.710953,-364.710009,-364.750728,9
80033,N#CC1C2C=CC1N2C,3.8355,77.18,-0.235,-0.0208,0.2142,0.136935,29.538,-380.827053,-380.819533,-380.818589,-380.858775,9
80034,OC1C2C=CC1C2C#C,1.5683,79.5,-0.2418,-0.0119,0.2299,0.136126,30.744,-384.619292,-384.611791,-384.610846,-384.650866,9
80035,OC1C2C=CC1C2C#N,4.6894,73.61,-0.2623,-0.0299,0.2324,0.125857,28.642,-400.726494,-400.719353,-400.718409,-400.757902,9
80036,CC1C2C=CC1C2C=O,2.3712,80.26,-0.2293,-0.0289,0.2004,0.159116,31.218,-385.863653,-385.855676,-385.854732,-385.896078,9
80037,CC1C2C=CC1N2C=O,4.1811,78.12,-0.2337,-0.0123,0.2214,0.147866,30.322,-401.920593,-401.912809,-401.911865,-401.952878,9
80038,CN1C2C=CC1C2C=O,2.2024,77.61,-0.2171,-0.0248,0.1923,0.146328,30.79,-401.882466,-401.874507,-401.873563,-401.914887,9
80039,OC1C2C=CC1C2C=O,3.4939,72.86,-0.2408,-0.0352,0.2056,0.136025,29.516,-421.79419,-421.786682,-421.785738,-421.826275,9
80040,OC1C2C=CC1N2C=O,3.1874,70.98,-0.2389,-0.0093,0.2295,0.124218,29.141,-437.846912,-437.839326,-437.838382,-437.879046,9
80041,CC1C2C=CC3(CC3)C12,0.2273,88.5,-0.2118,0.0211,0.2329,0.183659,32.785,-349.941928,-349.933864,-349.93292,-349.974079,9
80042,CC1C2C=CC3(CN3)C12,1.277,85.21,-0.2128,0.0084,0.2212,0.172483,31.823,-365.982648,-365.974745,-365.973801,-366.014716,9
80043,CC1C2C=CC3(CO3)C12,1.7424,81.06,-0.2281,0.0013,0.2293,0.159669,31.117,-385.865661,-385.857835,-385.85689,-385.897725,9
80044,CN1C2C=CC3(CC3)C12,1.3672,85.01,-0.2195,0.0083,0.2278,0.171817,31.853,-365.974566,-365.966661,-365.965717,-366.006541,9
80045,CN1C2C=CC3(CN3)C12,2.3557,81.76,-0.2233,-0.0043,0.219,0.160566,30.93,-382.014148,-382.006388,-382.005444,-382.046065,9
80046,CN1C2C=CC3(CO3)C12,1.9201,77.57,-0.229,-0.0119,0.2171,0.147762,30.225,-401.895965,-401.888284,-401.88734,-401.927881,9
80047,OC1C2C=CC3(CC3)C12,1.5251,81.17,-0.213,0.0093,0.2223,0.16013,31.404,-385.866011,-385.858314,-385.85737,-385.897831,9
80048,OC1C2C=CC3(CN3)C12,2.1211,77.33,-0.2173,0.0043,0.2216,0.149343,30.159,-401.907297,-401.899908,-401.898964,-401.938783,9
80049,OC1C2C=CC3(CO3)C12,2.4632,73.24,-0.2299,-0.0038,0.2261,0.13618,29.779,-421.789357,-421.781889,-421.780945,-421.821009,9
80050,CC12C3C(N=CN13)C2O,1.3478,71.3,-0.2379,-0.0089,0.2289,0.136608,29.516,-417.961719,-417.954271,-417.953327,-417.993133,9
80051,CC12C3C=CC(C13)C2O,1.499,78.97,-0.2229,0.0075,0.2303,0.16043,31.07,-385.86861,-385.861048,-385.860103,-385.90005,9
80052,CC12C3C=CC(C1O)N23,1.5563,74.91,-0.218,-0.0079,0.21,0.148691,30.316,-401.912538,-401.905006,-401.904062,-401.944053,9
80053,CC1C2C=CC3C2C13C,0.5139,86.34,-0.2133,0.0185,0.2317,0.183351,32.753,-349.936724,-349.928704,-349.92776,-349.96855,9
80054,CC1C2C=CC3C2C13O,1.0485,78.62,-0.2101,0.0146,0.2247,0.1596,31.719,-385.859567,-385.851783,-385.850839,-385.891191,9
80055,CC1C2C=CC3N2C13C,1.7567,82.18,-0.2075,0.0035,0.211,0.171869,31.841,-365.983094,-365.975162,-365.974218,-366.014942,9
80056,CC1C2N=CN3C2C13C,2.1954,78.01,-0.2395,-0.0048,0.2347,0.160026,30.874,-382.039182,-382.031381,-382.030437,-382.070962,9
80057,CC1N2C=NC3C2C13N,2.7497,73.96,-0.2175,-0.0065,0.211,0.149443,30.384,-398.070625,-398.063108,-398.062164,-398.102004,9
80058,CC1N2C=NC3C2C13O,1.6688,70.25,-0.2206,-0.0107,0.2099,0.136545,29.683,-417.947806,-417.940371,-417.939426,-417.979166,9
80059,CN1C2C=CC3C2C13C,0.6133,83.98,-0.2008,0.0118,0.2126,0.171308,32.084,-365.972583,-365.964669,-365.963725,-366.004291,9
80060,OC1C2C=CC3C2C13O,1.5777,71.29,-0.2161,0.0027,0.2189,0.136723,29.986,-421.790617,-421.783338,-421.782393,-421.821769,9
80061,CC1C2C=CC3CC2C13,0.2513,86.03,-0.2263,0.0204,0.2467,0.185476,30.303,-349.929367,-349.922304,-349.92136,-349.960239,9
80062,CC1C2C=CC3CC2N13,1.2587,82.36,-0.2117,0.0097,0.2214,0.173773,29.539,-365.965032,-365.958104,-365.95716,-365.995761,9
80063,CC1C2C=CC3CN2C13,1.3719,82.29,-0.2135,0.0084,0.2219,0.173841,29.457,-365.963394,-365.956446,-365.955502,-365.994211,9
80064,CC1C2C=CC3OC2C13,1.6682,78.14,-0.2329,0.0028,0.2356,0.161369,28.886,-385.850429,-385.843589,-385.842645,-385.881187,9
80065,CN1C2C=CC3CC2C13,1.0328,82.97,-0.1993,0.0155,0.2147,0.173387,29.606,-365.955758,-365.948829,-365.947885,-365.986474,9
80066,CN1C2C=CC3OC2C13,1.1903,75.24,-0.2102,-0.0008,0.2093,0.149187,28.225,-401.877118,-401.870372,-401.869428,-401.90779,9
80067,OC1C2C=CC3CC2C13,1.6502,78.29,-0.2337,0.0075,0.2412,0.162574,28.61,-385.86022,-385.853659,-385.852714,-385.890618,9
80068,OC1C2C=CC3CN2C13,2.1894,74.67,-0.2231,-0.0051,0.218,0.150804,27.793,-401.89213,-401.885686,-401.884742,-401.922458,9
80069,OC1C2C=CC3OC2C13,0.4281,70.57,-0.241,-0.01,0.231,0.138381,27.208,-421.779391,-421.773044,-421.7721,-421.809692,9
80070,CC1C2C=CC3CC3C12,0.3356,87.05,-0.2215,0.0232,0.2447,0.185528,31.676,-349.941716,-349.934098,-349.933154,-349.973295,9
80071,CC1C2C=CC3NC3C12,1.4785,83.75,-0.224,0.0155,0.2395,0.173938,30.9,-365.985551,-365.977993,-365.977048,-366.017176,9
80072,CC1C2C=CC3OC3C12,1.8086,79.68,-0.2375,0.0012,0.2387,0.161173,30.145,-385.871541,-385.864071,-385.863127,-385.903137,9
80073,CN1C2C=CC3NC3C12,2.2626,80.3,-0.2102,0.0026,0.2128,0.161908,30.1,-382.015697,-382.008271,-382.007327,-382.047163,9
80074,CN1C2C=CC3OC3C12,1.8243,76.34,-0.2221,-0.0119,0.2103,0.149063,29.353,-401.900781,-401.893442,-401.892498,-401.932227,9
80075,OC1C2C=CC3CC3C12,1.4546,79.57,-0.2252,0.0096,0.2347,0.16192,30.297,-385.868066,-385.86079,-385.859846,-385.899324,9
80076,OC1C2C=CC3CN3C12,1.6892,76.72,-0.2212,0.0007,0.2219,0.149761,29.536,-401.900657,-401.893468,-401.892524,-401.931867,9
80077,OC1C2C=CC3NC3C12,3.2037,76.23,-0.2137,0.0093,0.2229,0.151015,28.627,-401.917382,-401.910586,-401.909642,-401.948238,9
80078,OC1C2C=CC3OC3C12,2.8849,72.27,-0.2271,-0.0071,0.22,0.138155,28.186,-421.800311,-421.793529,-421.792585,-421.831173,9
80079,CC1C2C=CCC(=O)C12,3.1234,80.87,-0.2278,-0.0125,0.2153,0.160264,31.443,-385.91619,-385.908123,-385.907178,-385.948796,9
80080,CC1C2C=CCC(=O)N12,3.464,77.56,-0.2354,-0.002,0.2334,0.148754,30.306,-401.968003,-401.960197,-401.959253,-402.000132,9
80081,CC1C2C=CNC(=O)C12,3.1312,77.75,-0.2107,-0.001,0.2096,0.1499,30.671,-401.992718,-401.984866,-401.983922,-402.024952,9
80082,CC1C2C=CNC(=O)N12,3.8523,74.16,-0.216,-0.0074,0.2086,0.137666,29.931,-418.033031,-418.025245,-418.024301,-418.065321,9
80083,CC1C2N1C=NCC2=O,2.6585,74.97,-0.231,-0.0332,0.1978,0.136239,29.94,-418.008317,-418.00027,-417.999326,-418.041478,9
80084,CC1C2N=CNC(=O)C12,1.5788,73.75,-0.2399,-0.0161,0.2238,0.138445,29.425,-418.050459,-418.042815,-418.041871,-418.082559,9
80085,CC1C2N=COC(=O)C12,2.7248,69.51,-0.2629,-0.0229,0.24,0.125425,28.503,-437.920763,-437.913234,-437.91229,-437.952864,9
80086,CN1C2C=CCC(=O)C12,3.0951,77.79,-0.2355,-0.0264,0.2091,0.148204,30.631,-401.944937,-401.937002,-401.936057,-401.977405,9
80087,CN1C2C=CNC(=O)C12,3.5619,74.82,-0.2205,-0.0136,0.2069,0.137973,29.775,-418.02301,-418.01534,-418.014396,-418.055018,9
80088,OC1C2C=CCC(=O)C12,3.7014,73.61,-0.2313,-0.0159,0.2155,0.136682,30.037,-421.84085,-421.833214,-421.832269,-421.872847,9
80089,OC1C2C=CNC(=O)C12,3.9834,70.8,-0.2213,-0.0097,0.2115,0.126304,29.23,-437.915996,-437.908606,-437.907662,-437.947657,9
80090,OC1C2N=CNC(=O)C12,2.393,66.75,-0.2443,-0.0208,0.2235,0.114594,28.195,-453.97365,-453.966221,-453.965277,-454.005613,9
80091,OC1C2N=COC(=O)C12,3.5929,62.62,-0.2628,-0.0248,0.2381,0.101674,27.184,-473.843082,-473.835846,-473.834902,-473.874884,9
80092,CC1C2C=CCC(C)C12,0.2857,90.34,-0.2218,0.0264,0.2482,0.207484,35.054,-351.165416,-351.156609,-351.155665,-351.198333,9
80093,CC1C2C=CCC(O)C12,1.0696,83.32,-0.227,0.0215,0.2485,0.183948,33.817,-387.08992,-387.081327,-387.080383,-387.122849,9
80094,CC1C2N=COC(C)C12,2.1871,78.99,-0.2297,0.0227,0.2524,0.172024,32.529,-403.154681,-403.146226,-403.145282,-403.187453,9
80095,CC1CC=CC2C(O)C12,1.3271,82.93,-0.2326,0.0147,0.2473,0.184067,33.555,-387.092102,-387.083743,-387.082799,-387.124542,9
80096,CC1OC=NC2C(O)C12,2.6893,71.73,-0.2361,0.0095,0.2456,0.148603,31.051,-439.07756,-439.069626,-439.068681,-439.109686,9
80097,CN1C2C=CCC(O)C12,2.5552,79.97,-0.2136,0.0073,0.2208,0.172049,32.946,-403.120867,-403.112476,-403.111532,-403.153443,9
80098,OC1C2C=CCC(O)C12,2.2584,75.39,-0.24,0.0079,0.2479,0.160836,32.087,-423.018319,-423.010274,-423.00933,-423.050813,9
80099,CC1C2C=CCC12C#C,0.8796,87.79,-0.2284,0.0122,0.2406,0.158827,33.377,-348.724262,-348.715839,-348.714895,-348.756725,9
80100,CC1C2C=CCC12C#N,4.4383,81.87,-0.2511,-0.0041,0.247,0.148795,31.088,-364.832875,-364.824854,-364.823909,-364.865154,9
80101,CC1C2N=CNC12C#C,2.2081,80.58,-0.2229,0.0117,0.2346,0.135683,32.219,-380.83386,-380.825443,-380.824499,-380.866571,9
80102,CC1C2N=CNC12C#N,2.9098,74.83,-0.2438,-0.0078,0.236,0.125422,30.11,-396.939539,-396.931464,-396.93052,-396.972112,9
80103,CC1C2N=COC12C#C,1.2824,76.16,-0.2428,0.0021,0.245,0.12353,30.56,-400.709915,-400.701858,-400.700914,-400.742386,9
80104,CC1C2N=COC12C#N,3.3341,70.5,-0.2716,-0.0185,0.2532,0.113251,28.431,-416.813853,-416.806168,-416.805224,-416.846144,9
80105,CC1N2C=NCC12C#C,1.9385,79.64,-0.2404,-0.0074,0.2329,0.135602,31.405,-380.819902,-380.811758,-380.810814,-380.852225,9
80106,CC1N2C=NCC12C#N,3.975,73.97,-0.2629,-0.0256,0.2374,0.12535,29.273,-396.924938,-396.917165,-396.916221,-396.957081,9
80107,CN1C2C=CCC12C#C,1.6639,84.33,-0.2287,-0.0001,0.2286,0.146703,32.529,-364.754175,-364.745906,-364.744961,-364.786502,9
80108,CN1C2C=CCC12C#N,5.0261,78.43,-0.2509,-0.017,0.2339,0.136517,30.379,-380.861421,-380.853506,-380.852562,-380.893605,9
80109,NC1C2N=CNC12C#C,3.06,77.04,-0.2148,0.0069,0.2217,0.124963,31.729,-396.877857,-396.869639,-396.868695,-396.910206,9
80110,NC1C2N=CNC12C#N,4.1249,71.12,-0.2326,-0.0003,0.2324,0.114647,29.581,-412.982849,-412.975003,-412.974059,-413.01503,9
80111,NC1C2N=COC12C#C,1.1571,72.7,-0.2288,-0.0033,0.2255,0.112762,30.108,-416.75313,-416.74527,-416.744326,-416.785255,9
80112,NC1C2N=COC12C#N,3.1588,67.27,-0.2506,-0.0234,0.2272,0.102426,28.03,-432.856712,-432.849218,-432.848274,-432.888655,9
80113,OC1C2C=CCC12C#C,1.7578,80.47,-0.2287,-0.0008,0.2279,0.135359,31.914,-384.648632,-384.640617,-384.639673,-384.680708,9
80114,OC1C2C=CCC12C#N,4.7682,74.69,-0.2547,-0.0174,0.2373,0.125303,29.621,-400.756373,-400.748765,-400.747821,-400.788252,9
80115,OC1C2N=CNC12C#C,3.3306,73.21,-0.2317,0.0006,0.2324,0.112348,30.554,-416.754992,-416.747133,-416.746189,-416.786993,9
80116,OC1C2N=CNC12C#N,3.4254,67.37,-0.2419,-0.0118,0.2301,0.101899,28.724,-432.861789,-432.854115,-432.853171,-432.893788,9
80117,OC1C2N=COC12C#C,0.8104,68.98,-0.2407,-0.0055,0.2352,0.099842,29.283,-436.630799,-436.623055,-436.622111,-436.662863,9
80118,OC1C2N=COC12C#N,3.4595,63.44,-0.2694,-0.0258,0.2436,0.089426,27.221,-452.733808,-452.726361,-452.725416,-452.765841,9
80119,CC1C2C=CCC12C=O,3.0947,81.92,-0.2396,-0.0165,0.2231,0.159285,31.826,-385.907867,-385.899617,-385.898673,-385.940488,9
80120,CC1C2N=CNC12C=O,1.4277,75.34,-0.2355,-0.0316,0.2038,0.136365,30.466,-418.020115,-418.011971,-418.011027,-418.052822,9
80121,CC1C2N=COC12C=O,2.8149,70.67,-0.2519,-0.0328,0.2192,0.123812,29.199,-437.890357,-437.882407,-437.881462,-437.923025,9
80122,CC1N2C=NCC12C=O,3.2911,73.34,-0.2505,-0.0384,0.212,0.135893,30.065,-418.001183,-417.993138,-417.992193,-418.033778,9
80123,CN1C2C=CCC12C=O,3.0768,78.32,-0.2372,-0.0264,0.2108,0.147258,31.075,-401.938842,-401.930731,-401.929787,-401.971286,9
80124,OC1C2C=CCC12C=O,3.1673,74.71,-0.2405,-0.0222,0.2183,0.135804,30.398,-421.831023,-421.823166,-421.822222,-421.863259,9
80125,OC1C2N=CNC12C=O,0.7258,67.95,-0.2423,-0.0405,0.2018,0.112929,28.942,-453.940288,-453.932624,-453.93168,-453.972355,9
80126,OC1C2N=COC12C=O,2.6938,63.55,-0.2533,-0.0379,0.2154,0.100053,27.977,-473.810163,-473.802481,-473.801537,-473.842494,9
80127,CC1C2C=CCC2C1=O,2.5854,80.22,-0.2347,-0.016,0.2187,0.159977,30.847,-385.916952,-385.908974,-385.908029,-385.949561,9
80128,CC1C2C=CCN2C1=O,3.4367,76.89,-0.2409,0.0023,0.2431,0.149361,29.518,-401.977984,-401.970305,-401.969361,-402.01017,9
80129,CC1C2N=COC2C1=O,1.9733,68.41,-0.2452,-0.0433,0.2019,0.124785,28.192,-437.901077,-437.893479,-437.892534,-437.933569,9
80130,CC1N2C=NCC2C1=O,2.0088,72.8,-0.2392,-0.0357,0.2035,0.137097,28.913,-418.013695,-418.005971,-418.005027,-418.046257,9
80131,CN1C2C=CCC2C1=O,3.4935,77.8,-0.2361,0.004,0.2401,0.149238,29.744,-401.984447,-401.976462,-401.975518,-402.017274,9
80132,OC1C2C=CCC2C1=O,2.6304,72.7,-0.2389,-0.0281,0.2108,0.136481,29.627,-421.839402,-421.831617,-421.830673,-421.871945,9
80133,OC1C2C=CCN2C1=N,2.5404,74.16,-0.2362,-0.0033,0.2329,0.138259,28.997,-417.996906,-417.989507,-417.988563,-418.028741,9
80134,OC1C2C=CCN2C1=O,2.4219,69.37,-0.2478,-0.0034,0.2444,0.12561,28.35,-437.897989,-437.890415,-437.889471,-437.930312,9
80135,OC1C2N=CNC2C1=O,3.0363,65.15,-0.2281,-0.0416,0.1865,0.113968,27.893,-453.946167,-453.938811,-453.937867,-453.978214,9
80136,OC1C2N=COC2C1=O,2.6082,61.24,-0.2442,-0.0544,0.1898,0.101464,26.718,-473.8216,-473.814418,-473.813474,-473.853633,9
80137,CC1C2C=CCC=CC12,0.05,90.58,-0.2288,0.0241,0.253,0.184463,32.736,-349.953766,-349.945443,-349.944499,-349.986573,9
80138,CC1C2N=CNC=NC12,2.2439,79.5,-0.2125,-0.0092,0.2033,0.150554,30.126,-398.12725,-398.119487,-398.118543,-398.159375,9
80139,NC1C2N=CNC=NC12,1.8287,75.96,-0.2051,-0.0044,0.2007,0.139884,29.565,-414.171039,-414.163507,-414.162563,-414.202788,9
80140,OC1C2C=CCC=CC12,1.5179,83.37,-0.2213,0.0129,0.2342,0.160812,31.458,-385.877083,-385.869045,-385.8681,-385.909771,9
80141,OC1C2N=CNC=NC12,2.6663,72.31,-0.2153,-0.0158,0.1995,0.12695,28.784,-434.049858,-434.042434,-434.04149,-434.081574,9
80142,CC12CCC=CC1C2O,1.3057,83.53,-0.2309,0.0146,0.2455,0.183678,34.075,-387.094844,-387.086375,-387.085431,-387.127093,9
80143,CC12COC=NC1C2O,2.7104,71.96,-0.2339,0.0084,0.2422,0.148383,31.486,-439.075797,-439.067695,-439.066751,-439.107904,9
80144,CC12OCC=CC1C2O,1.8773,76.8,-0.2141,0.0066,0.2207,0.158883,32.971,-423.007714,-422.999285,-422.998341,-423.040084,9
80145,CC1C2C=CCCC12C,0.3058,90.87,-0.2203,0.0256,0.2459,0.207139,35.474,-351.168004,-351.159087,-351.158143,-351.20087,9
80146,CC1C2C=CCCC12O,1.4934,83.47,-0.2238,0.0209,0.2447,0.183408,34.391,-387.092945,-387.0843,-387.083356,-387.125543,9
80147,CC1C2C=CCOC12C,1.0614,84.1,-0.2287,0.015,0.2437,0.182281,34.31,-387.087834,-387.078976,-387.078032,-387.120834,9
80148,CC1C2N=COCC12C,2.1482,79.19,-0.2276,0.0225,0.2502,0.171728,32.956,-403.153436,-403.144737,-403.143793,-403.18643,9
80149,CC1C2N=COCC12O,1.3304,71.89,-0.2262,0.0159,0.2421,0.147986,31.832,-439.076439,-439.068038,-439.067094,-439.109159,9
80150,OC1C2C=CCCC12O,0.8521,76.06,-0.2306,0.0098,0.2405,0.159821,33.057,-423.018953,-423.010697,-423.009753,-423.051044,9
80151,OC1C2N=COCC12O,2.5994,64.66,-0.2377,0.0028,0.2404,0.12462,30.399,-474.997413,-474.9896,-474.988656,-475.029229,9
80152,CC1C2CC(=O)C(=N)N12,3.9306,73.94,-0.2422,-0.0746,0.1676,0.136386,30.186,-418.011169,-418.003214,-418.002269,-418.043798,9
80153,CC1C2CC(=O)C(=O)C12,4.9793,72.76,-0.2298,-0.0814,0.1484,0.135663,30.468,-421.854923,-421.846851,-421.845907,-421.887703,9
80154,CC1C2CC(=O)C(=O)N12,5.239,69.22,-0.2399,-0.0835,0.1564,0.123781,29.586,-437.901057,-437.893127,-437.892182,-437.93389,9
80155,CC1C2N1CC(=O)C2=O,3.8622,69.73,-0.231,-0.0941,0.137,0.123604,29.693,-437.886076,-437.878148,-437.877203,-437.918698,9
80156,CC1C2NC(=N)C(=O)C12,4.5145,74.93,-0.2347,-0.0582,0.1765,0.1375,30.455,-418.028716,-418.020799,-418.019855,-418.061075,9
80157,CC1C2NC(=O)C(=O)C12,5.98,69.96,-0.2359,-0.0644,0.1715,0.12502,29.666,-437.9238,-437.915962,-437.915018,-437.95624,9
80158,CC1C2OC(=N)C(=O)C12,4.8087,71.41,-0.2538,-0.0668,0.187,0.124476,29.371,-437.897994,-437.890219,-437.889275,-437.930416,9
80159,CC1C2OC(=O)C(=O)C12,5.3519,66.11,-0.2551,-0.0819,0.1733,0.112264,28.508,-457.796606,-457.788938,-457.787994,-457.829016,9
80160,CN1C2CC(=O)C(=O)C12,3.8858,69.72,-0.2356,-0.0916,0.144,0.123614,29.667,-437.883159,-437.87517,-437.874226,-437.915907,9
80161,OC1C2CC(=O)C(=O)C12,4.8282,65.54,-0.2303,-0.0794,0.151,0.112249,28.962,-457.779769,-457.772134,-457.77119,-457.812112,9
80162,OC1C2NC(=N)C(=O)C12,5.3526,67.85,-0.2331,-0.0571,0.176,0.113752,29.147,-453.948954,-453.941357,-453.940412,-453.980982,9
80163,OC1C2NC(=O)C(=O)C12,5.7114,63.24,-0.2428,-0.0712,0.1716,0.101082,28.521,-473.843476,-473.835914,-473.83497,-473.875694,9
80164,OC1C2OC(=N)C(=O)C12,5.6385,64.13,-0.2555,-0.0665,0.189,0.100744,28.042,-473.818025,-473.810577,-473.809633,-473.850098,9
80165,OC1C2OC(=O)C(=O)C12,5.8531,58.81,-0.257,-0.0813,0.1757,0.088637,27.1,-493.716976,-493.709694,-493.70875,-493.74894,9
80166,CC1C2C(C)C(=O)CN12,1.9479,77.79,-0.2218,-0.0211,0.2007,0.170792,33.271,-403.15406,-403.145382,-403.144437,-403.187057,9
80167,CC1C2C(CC1=O)N2C,1.4812,78.37,-0.2326,-0.0221,0.2104,0.170518,33.291,-403.151944,-403.143133,-403.142189,-403.185476,9
80168,CC1C2C(O)C(=O)CN12,0.8464,70.79,-0.2334,-0.0374,0.196,0.147218,31.814,-439.076509,-439.068147,-439.067203,-439.109337,9
80169,CC1C2C(O)C2CC1=O,3.5166,74.41,-0.2334,-0.0053,0.2282,0.159152,32.666,-423.045141,-423.036727,-423.035783,-423.077837,9
80170,CC1C2C(O)C2NC1=O,3.4084,70.93,-0.2418,0.0227,0.2645,0.148274,32.167,-439.110767,-439.102367,-439.101423,-439.143573,9
80171,CC1C2C(O)C2OC1=N,3.0534,71.93,-0.2479,0.0278,0.2757,0.147901,31.79,-439.083634,-439.075283,-439.074339,-439.116424,9
80172,CC1C2C(O)C2OC1=O,3.8693,67.05,-0.2662,0.0123,0.2785,0.135911,30.711,-458.986945,-458.978855,-458.977911,-459.019427,9
80173,CC1C2CC(=O)C(C)C12,2.7151,81.33,-0.2367,-0.0133,0.2234,0.182626,34.096,-387.11915,-387.110336,-387.109392,-387.152265,9
80174,CC1C2CC(=O)C(C)N12,1.8546,77.97,-0.2201,-0.0205,0.1997,0.170625,33.394,-403.155009,-403.14634,-403.145396,-403.187936,9
80175,CC1C2CC(=O)C(O)C12,2.5726,74.21,-0.2481,-0.0291,0.219,0.159221,32.529,-423.043794,-423.035338,-423.034394,-423.076675,9
80176,CC1C2CC(=O)N(C)C12,3.5705,79.3,-0.225,0.0334,0.2584,0.171755,32.992,-403.186592,-403.177804,-403.17686,-403.21998,9
80177,CC1C2NC(=O)C(C)C12,3.5185,78.22,-0.2344,0.0286,0.263,0.172195,33.254,-403.187904,-403.179298,-403.178354,-403.22082,9
80178,CC1C2NC(=O)C(O)C12,3.2887,71.07,-0.2416,0.0132,0.2548,0.149074,31.512,-439.11243,-439.104281,-439.103337,-439.144945,9
80179,CC1C2NC(=O)N(C)C12,3.7419,75.4,-0.2185,0.0617,0.2802,0.160223,32.732,-419.242645,-419.233765,-419.232821,-419.276304,9
80180,CC1C2OC(=N)C(C)C12,2.8047,79.13,-0.2461,0.0269,0.273,0.171781,32.968,-403.160283,-403.151756,-403.150811,-403.193128,9
80181,CC1C2OC(=N)C(O)C12,2.2455,71.99,-0.2567,0.0125,0.2693,0.148452,31.413,-439.085004,-439.076839,-439.075895,-439.117612,9
80182,CC1C2OC(=O)C(C)C12,4.0472,74.19,-0.2661,0.0107,0.2768,0.159568,32.024,-423.062908,-423.054506,-423.053561,-423.095729,9
80183,CC1C2OC(=O)C(N)C12,5.0892,70.69,-0.2446,0.005,0.2496,0.148578,31.698,-439.101212,-439.092853,-439.091909,-439.13408,9
80184,CC1C2OC(=O)C(O)C12,3.0366,67.16,-0.2674,-0.0042,0.2632,0.136196,30.503,-458.985441,-458.977398,-458.976453,-459.018002,9
80185,CC1C2OC(=O)N(C)C12,4.6803,71.68,-0.2352,0.0564,0.2916,0.14793,31.225,-439.119123,-439.110574,-439.109629,-439.152524,9
80186,CN1C2C(O)C2CC1=O,3.3323,71.99,-0.2339,0.025,0.2588,0.147894,31.856,-439.108063,-439.099485,-439.098541,-439.141305,9
80187,CN1C2C(O)C2NC1=O,3.5492,68.36,-0.2231,0.057,0.28,0.136807,31.211,-455.163694,-455.155358,-455.154414,-455.196627,9
80188,CN1C2C(O)C2OC1=O,4.1074,64.31,-0.2387,0.0494,0.2881,0.124397,29.844,-475.040174,-475.031996,-475.031052,-475.073098,9
80189,CN1C2CC(=O)C(O)C12,1.9924,71.11,-0.2351,-0.0355,0.1996,0.147233,31.693,-439.075117,-439.066807,-439.065863,-439.107803,9
80190,NC1C2C(O)C2OC1=O,4.9805,63.53,-0.2412,0.0075,0.2486,0.125155,30.199,-475.026647,-475.018737,-475.017793,-475.058967,9
80191,OC1C2CC(=O)C(O)C12,3.9401,67.33,-0.247,-0.0189,0.2282,0.135776,31.124,-458.96741,-458.959394,-458.95845,-458.999654,9
80192,OC1C2NC(=O)C(O)C12,5.4983,63.94,-0.2358,0.0174,0.2532,0.125422,30.32,-475.032748,-475.024941,-475.023997,-475.064872,9
80193,OC1C2OC(=N)C(O)C12,2.2639,64.69,-0.2498,0.007,0.2568,0.125615,29.252,-475.009985,-475.002594,-475.00165,-475.041679,9
80194,OC1C2OC(=O)C(O)C12,4.6889,59.79,-0.2594,-0.002,0.2574,0.112855,28.985,-494.907861,-494.900297,-494.899352,-494.939877,9
80195,CC1C2CC(=O)C12C#C,3.3639,81.94,-0.2397,-0.0168,0.2229,0.133705,32.934,-384.652551,-384.643845,-384.642901,-384.685767,9
80196,CC1C2CC(=O)C12C#N,5.645,75.92,-0.2654,-0.0364,0.229,0.123607,30.684,-400.757901,-400.749604,-400.74866,-400.790896,9
80197,CC1C2NC(=O)C12C#C,3.8822,77.86,-0.2437,-0.0003,0.2434,0.122918,31.983,-400.711164,-400.702723,-400.701779,-400.743994,9
80198,CC1C2OC(=N)C12C#C,2.669,78.44,-0.2485,0.0076,0.2561,0.122383,31.94,-400.687406,-400.67896,-400.678016,-400.720295,9
80199,CC1C2OC(=N)C12C#N,4.809,72.85,-0.2869,-0.0127,0.2743,0.112182,29.751,-416.791942,-416.783887,-416.782943,-416.824636,9
80200,CC1C2OC(=O)C12C#C,4.0199,73.43,-0.2578,-0.0095,0.2483,0.110407,30.884,-420.591094,-420.582819,-420.581875,-420.623897,9
80201,CC1C2OC(=O)C12C#N,4.8914,67.9,-0.3004,-0.0304,0.2701,0.100188,28.707,-436.694371,-436.686483,-436.685539,-436.72698,9
80202,CC1N2CC(=O)C12C#C,2.4272,78.43,-0.2412,-0.0309,0.2103,0.122014,31.987,-400.685883,-400.677392,-400.676448,-400.71884,9
80203,CC1N2CC(=O)C12C#N,5.21,72.45,-0.2683,-0.0512,0.2172,0.111745,29.853,-416.7886,-416.780487,-416.779543,-416.82136,9
80204,CN1C2CC(=O)C12C#C,2.4556,78.47,-0.2374,-0.0284,0.2091,0.121708,32.017,-400.679452,-400.6709,-400.669956,-400.712546,9
80205,CN1C2CC(=O)C12C#N,5.474,72.51,-0.2586,-0.0483,0.2103,0.111463,29.897,-416.783252,-416.775067,-416.774123,-416.816169,9
80206,NC1C2NC(=N)C12C#N,5.7141,74.27,-0.2473,-0.0086,0.2387,0.113998,30.352,-412.956574,-412.94851,-412.947566,-412.98914,9
80207,[NH3+]C1C2[N-]C(=O)C12C#N,6.3828,76.78,-0.2645,-0.0605,0.204,0.095722,35.593,-432.846334,-432.834822,-432.833878,-432.889269,9
80208,NC1C2OC(=N)C12C#N,4.2637,70.56,-0.2561,-0.0153,0.2408,0.101426,29.348,-432.836948,-432.829127,-432.828183,-432.869313,9
80209,NC1C2OC(=O)C12C#N,5.7869,64.9,-0.2675,-0.0297,0.2378,0.088981,28.537,-452.736024,-452.728145,-452.727201,-452.76868,9
80210,OC1C2CC(=O)C12C#C,4.5089,74.68,-0.2416,-0.0144,0.2271,0.110166,31.572,-420.575321,-420.566962,-420.566018,-420.608155,9
80211,OC1C2CC(=O)C12C#N,4.5905,68.95,-0.2647,-0.0357,0.229,0.100191,29.26,-436.68253,-436.674635,-436.673691,-436.715105,9
80212,OC1C2NC(=N)C12C#N,5.0429,69.8,-0.2613,-0.0103,0.251,0.101355,29.307,-432.836285,-432.828431,-432.827487,-432.868696,9
80213,OC1C2NC(=O)C12C#C,3.4676,70.62,-0.2475,-0.0038,0.2437,0.099441,30.565,-436.634711,-436.626614,-436.62567,-436.667236,9
80214,OC1C2OC(=N)C12C#C,2.3968,71.38,-0.2467,-0.0006,0.2461,0.098952,30.459,-436.608941,-436.600959,-436.600015,-436.641349,9
80215,OC1C2OC(=N)C12C#N,4.7582,65.96,-0.2787,-0.0209,0.2578,0.088677,28.309,-452.712577,-452.704972,-452.704028,-452.744802,9
80216,OC1C2OC(=O)C12C#C,3.4068,66.51,-0.256,-0.0184,0.2376,0.086986,29.379,-456.512884,-456.505073,-456.504128,-456.545227,9
80217,OC1C2OC(=O)C12C#N,4.4246,61.19,-0.292,-0.0394,0.2526,0.076698,27.24,-472.61524,-472.607804,-472.606859,-472.647399,9
80218,CC1C2CC(=O)C12C=O,3.0814,75.3,-0.2454,-0.0393,0.2061,0.134075,31.561,-421.832908,-421.824274,-421.82333,-421.866365,9
80219,CC1C2NC(=O)C12C=O,6.0545,71.63,-0.2529,-0.0331,0.2198,0.123032,30.67,-437.887799,-437.879386,-437.878441,-437.921026,9
80220,CC1C2OC(=N)C12C=O,2.3188,72.39,-0.2608,-0.042,0.2188,0.122662,30.625,-437.868986,-437.860594,-437.85965,-437.902121,9
80221,CC1C2OC(=O)C12C=O,5.584,67.65,-0.2654,-0.0424,0.223,0.110518,29.599,-457.767731,-457.759484,-457.758539,-457.800906,9
80222,CC1N2CC(=O)C12C=O,4.5706,72.02,-0.2518,-0.0426,0.2092,0.121949,30.824,-437.862537,-437.854008,-437.853063,-437.895993,9
80223,CN1C2CC(=O)C12C=O,4.8099,71.86,-0.2391,-0.0408,0.1983,0.121906,30.782,-437.857319,-437.848794,-437.84785,-437.89075,9
80224,OC1C2CC(=O)C12C=O,3.3321,68.54,-0.2512,-0.0411,0.2101,0.110153,30.515,-457.753974,-457.74551,-457.744566,-457.787304,9
80225,OC1C2NC(=O)C12C=O,2.5491,64.31,-0.2571,-0.0454,0.2116,0.099617,29.328,-473.814098,-473.806019,-473.805074,-473.846938,9
80226,OC1C2OC(=N)C12C=O,2.6185,65.56,-0.2606,-0.0451,0.2155,0.09914,29.209,-473.789943,-473.781979,-473.781035,-473.822655,9
80227,OC1C2OC(=O)C12C=O,4.9618,60.83,-0.2686,-0.0468,0.2217,0.087042,28.154,-493.688637,-493.680826,-493.679882,-493.721371,9
80228,CC1C2CC(=O)C1C2=O,3.5039,72.79,-0.2426,-0.0371,0.2055,0.136018,29.896,-421.850769,-421.843057,-421.842113,-421.882892,9
80229,CC1C2NC(=O)C1C2=O,3.6698,69.72,-0.2389,-0.0277,0.2112,0.124862,29.386,-437.909674,-437.902058,-437.901113,-437.941645,9
80230,CC1C2OC(=N)C1C2=O,3.2824,71.03,-0.2461,-0.0355,0.2106,0.124698,28.963,-437.886942,-437.879428,-437.878483,-437.918863,9
80231,CC1C2OC(=O)C1C2=O,4.0917,65.91,-0.2614,-0.0436,0.2178,0.112594,27.964,-457.788793,-457.781448,-457.780504,-457.820612,9
80232,CN1C2CC(=O)C1C2=O,2.9421,70.49,-0.2419,-0.0418,0.2001,0.123754,29.367,-437.878454,-437.870779,-437.869835,-437.910546,9
80233,OC1C2CC(=O)C1C2=O,3.0638,65.59,-0.245,-0.0418,0.2032,0.112396,28.639,-457.775846,-457.768437,-457.767492,-457.807669,9
80234,OC1C2NC(=O)C1C2=O,5.0576,62.67,-0.2446,-0.0344,0.2102,0.100924,28.388,-473.829696,-473.822273,-473.821328,-473.861459,9
80235,OC1C2OC(=N)C1C2=O,2.0795,63.67,-0.2515,-0.0515,0.2,0.101056,27.716,-473.809672,-473.802487,-473.801543,-473.841295,9
80236,OC1C2OC(=O)C1C2=O,2.6245,58.65,-0.2685,-0.0593,0.2092,0.08909,26.597,-493.711384,-493.704433,-493.703489,-493.742833,9
80237,CC1C2C(C)N1CC2=O,2.3219,79.47,-0.2143,-0.0079,0.2064,0.171336,32.785,-403.128216,-403.119579,-403.118635,-403.162194,9
80238,CC1C2CC(=O)C1C2C,3.1893,82.55,-0.2288,-0.0029,0.226,0.18327,33.386,-387.106834,-387.098387,-387.097443,-387.139429,9
80239,CC1C2CC(=O)C1C2O,2.1441,75.29,-0.2324,-0.0089,0.2235,0.159705,32.142,-423.032075,-423.023961,-423.023017,-423.064325,9
80240,CC1C2CC(=O)C1N2C,2.4241,79.12,-0.2131,-0.0121,0.2009,0.171175,32.665,-403.139075,-403.130694,-403.12975,-403.171677,9
80241,CC1C2NC(=O)C1C2C,3.8401,78.97,-0.2349,0.0235,0.2584,0.171989,32.969,-403.165905,-403.15753,-403.156586,-403.198353,9
80242,CC1C2NC(=O)C1C2O,4.1636,71.77,-0.2408,0.0206,0.2614,0.148423,31.764,-439.091529,-439.083466,-439.082522,-439.123638,9
80243,CC1C2OC(=N)C1C2C,3.1707,80.55,-0.2504,0.0335,0.2839,0.171988,32.501,-403.148834,-403.140558,-403.139614,-403.181268,9
80244,CC1C2OC(=N)C1C2O,3.3285,73.18,-0.2485,0.0277,0.2762,0.148432,31.243,-439.073125,-439.065177,-439.064233,-439.105206,9
80245,CC1C2OC(=O)C1C2C,4.4985,75.17,-0.2582,0.0156,0.2738,0.159866,31.518,-423.050528,-423.04241,-423.041466,-423.082882,9
80246,CC1C2OC(=O)C1C2O,4.2214,67.95,-0.2601,0.0103,0.2703,0.136328,30.248,-458.97487,-458.967082,-458.966137,-459.00687,9
80247,CN1C2CC(=O)C1C2O,2.7688,72.74,-0.2097,-0.0112,0.1985,0.147166,31.732,-439.053002,-439.044854,-439.043909,-439.085295,9
80248,OC1C2CC(=O)C1C2O,2.797,68.08,-0.2317,-0.0068,0.2249,0.136111,30.951,-458.959367,-458.951502,-458.950558,-458.99139,9
80249,OC1C2NC(=O)C1C2O,3.9167,64.55,-0.2405,0.0184,0.259,0.124953,30.411,-475.017285,-475.009526,-475.008582,-475.04913,9
80250,OC1C2OC(=N)C1C2O,3.3705,65.81,-0.2536,0.0171,0.2707,0.125078,29.85,-474.999496,-474.991926,-474.990982,-475.031234,9
80251,OC1C2OC(=O)C1C2O,3.319,60.68,-0.2684,-0.0015,0.2669,0.112986,28.82,-494.901448,-494.894065,-494.89312,-494.933081,9
80252,CC1C2CC(=O)C1C=C2,2.8833,78.82,-0.2221,-0.0174,0.2048,0.161109,30.252,-385.921853,-385.914451,-385.913507,-385.953346,9
80253,CC1C2NC(=O)C1C=C2,3.5835,75.04,-0.2297,-0.0129,0.2168,0.150216,29.622,-401.983587,-401.976349,-401.975405,-402.014841,9
80254,CC1C2OC(=N)C1C=C2,2.9838,76.54,-0.2498,-0.0123,0.2375,0.149966,29.288,-401.964503,-401.957316,-401.956372,-401.995764,9
80255,CC1C2OC(=O)C1C=C2,4.2668,71.22,-0.2472,-0.0223,0.2249,0.137816,28.326,-421.865429,-421.858399,-421.857455,-421.896604,9
80256,CN1C2CC(=O)C1C=C2,2.321,75.6,-0.2087,-0.0218,0.1869,0.149073,29.559,-401.950593,-401.943293,-401.942348,-401.981992,9
80257,OC1C2CC(=O)C1C=C2,2.9891,71.76,-0.2229,-0.0178,0.2051,0.137588,28.992,-421.849511,-421.842376,-421.841432,-421.880761,9
80258,OC1C2NC(=O)C1C=C2,4.9118,68.31,-0.2298,-0.0135,0.2163,0.126476,28.489,-437.907869,-437.900837,-437.899893,-437.93896,9
80259,OC1C2OC(=N)C1C=C2,2.5185,69.55,-0.2553,-0.0189,0.2364,0.126558,27.92,-437.89219,-437.885362,-437.884418,-437.923131,9
80260,OC1C2OC(=O)C1C=C2,3.5703,64.32,-0.2559,-0.0293,0.2266,0.114531,26.841,-457.79271,-457.786101,-457.785157,-457.8235,9
80261,CC1C2C=CC(=O)CN12,3.2649,79.26,-0.218,-0.0566,0.1613,0.148467,30.557,-401.952958,-401.945049,-401.944105,-401.985358,9
80262,CC1C2CC(=O)C=CC12,3.7195,82.16,-0.2331,-0.0482,0.1849,0.160455,31.345,-385.919234,-385.911145,-385.910201,-385.951904,9
80263,CC1C2CC(=O)C=CN12,3.9938,80.5,-0.2263,-0.045,0.1814,0.148684,30.45,-401.958507,-401.950605,-401.94966,-401.991105,9
80264,CC1C2NC(=O)C=CC12,4.2328,78.12,-0.2329,-0.0317,0.2011,0.149717,30.721,-401.986193,-401.978279,-401.977334,-402.018585,9
80265,CC1C2OC(=N)C=CC12,4.0818,80.45,-0.2359,-0.0358,0.2001,0.1492,30.445,-401.952569,-401.944695,-401.94375,-401.985058,9
80266,CC1C2OC(=O)C=CC12,4.8301,74.62,-0.2573,-0.0472,0.2101,0.136942,29.52,-421.857561,-421.849862,-421.848917,-421.889807,9
80267,CN1C2CC(=O)C=CC12,2.4842,79.11,-0.232,-0.0589,0.1731,0.148463,30.493,-401.950168,-401.942264,-401.94132,-401.982535,9
80268,OC1C2CC(=O)C=CC12,4.5855,75.25,-0.2299,-0.0439,0.186,0.136955,29.933,-421.843416,-421.835756,-421.834811,-421.875487,9
80269,OC1C2NC(=O)C=CC12,3.7608,71.15,-0.2405,-0.0374,0.203,0.126042,29.325,-437.90817,-437.900655,-437.899711,-437.940137,9
80270,OC1C2OC(=N)C=CC12,3.1337,73.16,-0.2391,-0.0375,0.2016,0.125496,29.086,-437.874801,-437.8673,-437.866356,-437.906914,9
80271,OC1C2OC(=O)C=CC12,4.128,67.52,-0.2584,-0.0486,0.2097,0.113091,28.263,-457.779442,-457.772021,-457.771077,-457.811454,9
80272,CC12CC(=N)OC1C2O,3.2597,72.78,-0.2431,0.0289,0.272,0.147235,32.389,-439.087204,-439.078688,-439.077744,-439.120129,9
80273,CC12CC(=O)CC1C2O,3.5745,75.09,-0.2346,-0.0061,0.2285,0.158361,33.327,-423.048311,-423.039706,-423.038762,-423.081243,9
80274,CC12CC(=O)NC1C2O,3.5338,71.67,-0.2409,0.0251,0.2661,0.147323,32.929,-439.114552,-439.105881,-439.104937,-439.147687,9
80275,CC12CC(=O)OC1C2O,4.1035,67.76,-0.2614,0.0133,0.2747,0.135209,31.331,-458.990741,-458.982483,-458.981539,-459.023374,9
80276,CC12NC(=N)OC1C2O,3.4484,69.51,-0.2243,0.0493,0.2736,0.135758,32.112,-455.140467,-455.131986,-455.131042,-455.173286,9
80277,CC12NC(=O)CC1C2O,3.6927,71.85,-0.2404,0.0246,0.265,0.147511,32.818,-439.11656,-439.107996,-439.107052,-439.149508,9
80278,CC12NC(=O)NC1C2O,3.7842,68.14,-0.2302,0.0547,0.285,0.136246,32.435,-455.172145,-455.163716,-455.162772,-455.204676,9
80279,CC12NC(=O)OC1C2O,5.1321,64.44,-0.2484,0.0431,0.2915,0.123873,30.937,-475.046279,-475.038102,-475.037158,-475.078762,9
80280,CC12OC(=N)CC1C2O,3.3895,72.85,-0.2436,0.029,0.2726,0.147095,32.476,-439.091314,-439.082716,-439.081772,-439.124436,9
80281,CC12OC(=N)NC1C2O,3.576,69.63,-0.2295,0.0513,0.2808,0.135835,32.021,-455.140583,-455.132295,-455.131351,-455.173065,9
80282,CC12OC(=N)OC1C2O,3.8331,65.76,-0.2468,0.0483,0.2952,0.123238,30.724,-475.015055,-475.006834,-475.00589,-475.047769,9
80283,CC12OC(=O)CC1C2O,5.1829,68.24,-0.2626,0.0168,0.2793,0.13522,31.299,-458.992207,-458.984032,-458.983087,-459.024694,9
80284,CC12OC(=O)NC1C2O,5.6465,64.81,-0.2448,0.0428,0.2876,0.124015,30.839,-475.048443,-475.040345,-475.039401,-475.080756,9
80285,CC12OC(=O)OC1C2O,5.4368,60.95,-0.2731,0.0389,0.312,0.111461,29.455,-494.923335,-494.915399,-494.914455,-494.955722,9
80286,CC1C2CC(=N)OC12C,3.0851,80.24,-0.2421,0.0288,0.271,0.170859,33.679,-403.168647,-403.159857,-403.158912,-403.201825,9
80287,CC1C2CC(=O)CC12C,2.8111,82.17,-0.2381,-0.0141,0.224,0.181913,34.661,-387.123112,-387.114167,-387.113223,-387.156361,9
80288,CC1C2CC(=O)CC12O,2.5721,74.73,-0.2398,-0.0176,0.2222,0.15817,33.583,-423.04612,-423.037434,-423.03649,-423.079148,9
80289,CC1C2CC(=O)NC12C,3.7766,79.26,-0.2321,0.0321,0.2643,0.171258,34.012,-403.194242,-403.185415,-403.184471,-403.227369,9
80290,CC1C2CC(=O)OC12C,4.1673,75.26,-0.2626,0.0129,0.2755,0.158707,32.709,-423.071575,-423.062974,-423.06203,-423.104577,9
80291,CC1C2NC(=O)CC12C,3.6903,79.06,-0.2335,0.0309,0.2644,0.171321,33.931,-403.192359,-403.183545,-403.1826,-403.225492,9
80292,CC1C2NC(=O)CC12O,3.5986,71.77,-0.2366,0.0268,0.2634,0.147618,32.828,-439.114603,-439.10609,-439.105145,-439.147431,9
80293,CC1C2NC(=O)NC12C,4.0003,75.21,-0.2275,0.0552,0.2827,0.160004,33.661,-419.251144,-419.24236,-419.241416,-419.284109,9
80294,CC1C2NC(=O)OC12C,4.7413,71.67,-0.2462,0.0507,0.2969,0.147534,32.256,-439.129905,-439.121345,-439.1204,-439.162864,9
80295,CC1C2OC(=N)CC12C,3.0364,80.11,-0.243,0.0278,0.2708,0.171023,33.561,-403.164744,-403.156014,-403.15507,-403.197827,9
80296,CC1C2OC(=N)CC12O,2.0495,72.71,-0.2399,0.0215,0.2615,0.147288,32.401,-439.086036,-439.077639,-439.076695,-439.118797,9
80297,CC1C2OC(=N)OC12C,4.1469,73.14,-0.2432,0.056,0.2993,0.147024,31.946,-439.095873,-439.087411,-439.086467,-439.128779,9
80298,CC1C2OC(=O)CC12C,4.2616,75.02,-0.2646,0.0117,0.2763,0.158801,32.626,-423.067666,-423.059073,-423.058129,-423.100687,9
80299,CC1C2OC(=O)CC12O,3.0806,67.69,-0.2537,0.0053,0.259,0.135022,31.489,-458.988579,-458.980313,-458.979369,-459.021284,9
80300,CC1C2OC(=O)NC12C,4.9399,71.64,-0.2457,0.0514,0.2971,0.147477,32.311,-439.127785,-439.119193,-439.118249,-439.160795,9
80301,CC1C2OC(=O)OC12C,5.0566,68.08,-0.2754,0.0404,0.3159,0.135136,30.748,-459.004587,-458.996321,-458.995377,-459.037386,9
80302,CC1N2CC(=O)CC12C,2.2316,78.64,-0.2236,-0.0218,0.2019,0.169943,33.942,-403.160667,-403.151859,-403.150915,-403.193819,9
80303,CN1C2CC(=O)CC12C,1.7442,79.0,-0.2315,-0.0204,0.2111,0.169743,33.973,-403.15784,-403.14898,-403.148036,-403.19104,9
80304,OC1C2CC(=O)CC12O,2.9503,67.7,-0.2378,-0.0107,0.2271,0.134693,32.174,-458.970611,-458.962323,-458.961379,-459.003228,9
80305,OC1C2NC(=O)CC12O,2.8852,64.43,-0.2394,0.0213,0.2607,0.123571,31.821,-475.036166,-475.027757,-475.026813,-475.069147,9
80306,OC1C2OC(=N)CC12O,2.8421,65.5,-0.2458,0.0243,0.2701,0.123461,31.262,-475.008221,-475.000014,-474.99907,-475.040856,9
80307,OC1C2OC(=O)CC12O,3.8711,60.55,-0.2603,0.0083,0.2686,0.111404,30.219,-494.911522,-494.903559,-494.902614,-494.94389,9
80308,CC1C2C=C(CN12)C#C,1.2896,88.13,-0.2137,-0.0271,0.1865,0.147419,32.088,-364.76597,-364.757764,-364.75682,-364.798469,9
80309,CC1C2C=C(CN12)C#N,3.8559,81.46,-0.2368,-0.052,0.1848,0.137252,29.903,-380.870822,-380.862999,-380.862055,-380.90314,9
80310,CC1C2CC(=CC12)C#C,0.893,91.6,-0.2152,-0.0173,0.1979,0.159135,33.063,-348.729838,-348.721414,-348.72047,-348.762582,9
80311,CC1C2CC(=CC12)C#N,4.7554,84.82,-0.2461,-0.0414,0.2046,0.149083,30.804,-364.836091,-364.828074,-364.82713,-364.868623,9
80312,CC1C2NC(=NC12)C#N,5.0775,76.39,-0.2418,-0.0476,0.1942,0.125449,29.896,-396.935209,-396.927218,-396.926273,-396.967811,9
80313,CC1C2OC(=NC12)C#C,1.3578,78.32,-0.2397,-0.0342,0.2055,0.123632,30.234,-400.709734,-400.701726,-400.700782,-400.742359,9
80314,CC1C2OC(=NC12)C#N,4.9613,72.16,-0.2659,-0.061,0.2049,0.113188,28.287,-416.809387,-416.801722,-416.800778,-416.841824,9
80315,CN1C2CC(=CC12)C#N,3.2903,81.36,-0.2432,-0.053,0.1902,0.13717,29.899,-380.866684,-380.858847,-380.857903,-380.899015,9
80316,NC1C2NC(=NC12)C#C,2.7539,78.86,-0.2199,-0.0281,0.1918,0.125221,31.247,-396.877195,-396.869114,-396.86817,-396.909584,9
80317,NC1C2NC(=NC12)C#N,4.1367,73.03,-0.2372,-0.0531,0.1841,0.114689,29.363,-412.978901,-412.971127,-412.970183,-413.011175,9
80318,OC1C2CC(=CC12)C#C,1.3227,84.09,-0.2219,-0.0284,0.1935,0.13561,31.68,-384.653308,-384.645258,-384.644314,-384.685662,9
80319,OC1C2CC(=CC12)C#N,4.0592,77.49,-0.2476,-0.0529,0.1947,0.12534,29.581,-400.758337,-400.750602,-400.749658,-400.7906,9
80320,OC1C2NC(=NC12)C#C,1.6636,74.45,-0.2184,-0.0301,0.1883,0.112376,30.425,-416.756252,-416.748282,-416.747338,-416.788583,9
80321,OC1C2NC(=NC12)C#N,4.467,68.68,-0.2401,-0.0518,0.1882,0.101945,28.474,-432.857517,-432.849888,-432.848944,-432.889667,9
80322,OC1C2OC(=NC12)C#C,0.8596,71.16,-0.2435,-0.0365,0.2071,0.10002,28.907,-436.630472,-436.622782,-436.621838,-436.662707,9
80323,OC1C2OC(=NC12)C#N,5.3746,65.11,-0.2703,-0.0617,0.2086,0.089524,26.979,-452.728737,-452.721414,-452.72047,-452.76073,9
80324,CC12C(O)C1CC2C#C,1.7329,81.29,-0.2466,0.0387,0.2853,0.157376,35.107,-385.82808,-385.818938,-385.817994,-385.86132,9
80325,CC12C(O)C1CC2C#N,4.1481,75.9,-0.2635,0.0257,0.2893,0.147287,32.899,-401.936889,-401.928172,-401.927227,-401.969904,9
80326,CC12C(O)C1NC2C#N,5.6771,72.52,-0.2438,0.0068,0.2506,0.135832,32.002,-417.966008,-417.957526,-417.956581,-417.998922,9
80327,CC12C(O)C1OC2C#C,1.9129,74.2,-0.2328,0.0094,0.2422,0.133158,33.407,-421.739317,-421.730476,-421.729531,-421.772477,9
80328,CC12C(O)C1OC2C#N,4.7956,68.91,-0.2552,-0.0121,0.2431,0.122761,31.431,-437.843696,-437.835187,-437.834242,-437.876682,9
80329,CC1C2CC(C#C)C12C,0.7891,88.86,-0.246,0.0492,0.2953,0.180903,36.422,-349.900662,-349.891222,-349.890278,-349.934229,9
80330,CC1C2CC(C#C)C12O,0.9388,81.35,-0.2421,0.046,0.2882,0.157242,35.314,-385.824342,-385.815175,-385.81423,-385.857662,9
80331,CC1C2CC(C#N)C12C,4.166,83.4,-0.2663,0.0294,0.2958,0.170769,34.269,-366.00991,-366.00084,-365.999896,-366.043315,9
80332,CC1C2CC(C#N)C12O,3.2509,76.05,-0.2664,0.0261,0.2925,0.147109,33.123,-401.933289,-401.924519,-401.923575,-401.966407,9
80333,CC1C2NC(C#C)C12O,0.8341,77.96,-0.2181,0.0321,0.2502,0.145645,34.679,-401.856317,-401.847253,-401.846309,-401.889591,9
80334,CC1C2NC(C#N)C12C,4.8373,79.9,-0.2322,0.0156,0.2477,0.159044,33.751,-382.040923,-382.031921,-382.030976,-382.074324,9
80335,CC1C2NC(C#N)C12N,5.8312,76.48,-0.2178,0.0189,0.2366,0.147918,33.654,-398.084546,-398.075598,-398.074654,-398.11787,9
80336,CC1C2NC(C#N)C12O,3.8271,72.69,-0.2371,0.0118,0.2489,0.135407,32.564,-417.96378,-417.955105,-417.954161,-417.996857,9
80337,CC1C2OC(C#C)C12C,1.9087,81.57,-0.2332,0.0197,0.2529,0.15656,34.902,-385.81521,-385.805968,-385.805024,-385.848723,9
80338,CC1C2OC(C#C)C12O,2.27,74.25,-0.2323,0.0153,0.2476,0.132979,33.717,-421.736959,-421.72806,-421.727116,-421.770107,9
80339,CC1C2OC(C#N)C12C,4.4349,76.21,-0.2559,-0.0018,0.2541,0.146218,32.882,-401.921019,-401.912122,-401.911178,-401.95437,9
80340,CC1C2OC(C#N)C12N,5.4271,72.7,-0.2331,0.0011,0.2342,0.135069,32.816,-417.964131,-417.955295,-417.954351,-417.997387,9
80341,CC1C2OC(C#N)C12O,3.7574,69.02,-0.2553,-0.0064,0.249,0.122667,31.636,-437.842359,-437.833838,-437.832894,-437.875313,9
80342,CC1N2CC(C#N)C12C,2.4595,79.69,-0.2468,0.0196,0.2664,0.159015,33.501,-382.048423,-382.039475,-382.038531,-382.081747,9
80343,CN1C2CC(C#N)C12C,3.6455,80.42,-0.247,0.0252,0.2723,0.158678,33.516,-382.044958,-382.036014,-382.03507,-382.078256,9
80344,NC12C(O)C1CC2C#N,5.1106,72.67,-0.2345,0.0278,0.2623,0.136288,32.664,-417.980618,-417.972024,-417.97108,-418.013458,9
80345,NC12C(O)C1NC2C#N,6.4964,69.16,-0.2293,0.0101,0.2394,0.124667,31.98,-434.009759,-434.001338,-434.000393,-434.042551,9
80346,NC12C(O)C1OC2C#N,5.6669,65.5,-0.2409,-0.0093,0.2315,0.111586,31.411,-453.887048,-453.878589,-453.877645,-453.919946,9
80347,OC1C2CC(C#C)C12O,1.2724,73.89,-0.2419,0.0341,0.276,0.133666,33.98,-421.750806,-421.741937,-421.740993,-421.783822,9
80348,OC1C2CC(C#N)C12O,2.9159,68.59,-0.267,0.0215,0.2885,0.123483,31.828,-437.859042,-437.850561,-437.849617,-437.89188,9
80349,OC1C2NC(C#C)C12O,1.4182,70.49,-0.227,0.0236,0.2506,0.122469,32.909,-437.782048,-437.773513,-437.772569,-437.814846,9
80350,OC1C2NC(C#N)C12O,4.4095,65.3,-0.2479,0.0027,0.2506,0.112169,30.834,-453.888292,-453.880137,-453.879192,-453.920878,9
80351,OC1C2OC(C#C)C12O,1.3196,66.88,-0.2324,0.0049,0.2372,0.109588,32.196,-457.660573,-457.652081,-457.651137,-457.69337,9
80352,OC1C2OC(C#N)C12O,3.6597,61.75,-0.2556,-0.017,0.2385,0.0992,30.174,-473.764546,-473.756414,-473.75547,-473.79714,9
80353,CC1(CC2C(O)C12)C#C,1.8437,81.28,-0.2453,0.0559,0.3011,0.157387,35.114,-385.820627,-385.811663,-385.810719,-385.853561,9
80354,CC1(CC2C(O)C12)C#N,4.7595,75.81,-0.2687,0.0381,0.3069,0.147259,32.921,-401.929873,-401.921294,-401.92035,-401.962611,9
80355,CC1(NC2C(O)C12)C#N,1.9322,72.19,-0.2488,0.0128,0.2616,0.135971,31.867,-417.965868,-417.957646,-417.956702,-417.998292,9
80356,CC1(OC2C(O)C12)C#C,1.4383,73.79,-0.2436,0.0208,0.2644,0.133265,33.313,-421.738143,-421.72959,-421.728646,-421.770784,9
80357,CC1(OC2C(O)C12)C#N,2.788,68.47,-0.2633,0.0011,0.2644,0.122834,31.357,-437.843898,-437.835648,-437.834704,-437.876412,9
80358,CC1C2CC(C)(C#C)C12,0.7249,88.33,-0.2495,0.0517,0.3012,0.180965,36.319,-349.896542,-349.887316,-349.886372,-349.929722,9
80359,CC1C2CC(C)(C#C)N12,1.4975,84.97,-0.228,0.0354,0.2634,0.169079,35.571,-365.935135,-365.926077,-365.925133,-365.968068,9
80360,CC1C2CC(C)(C#N)C12,4.0993,82.84,-0.2738,0.0332,0.307,0.17075,34.212,-366.006151,-365.99727,-365.996326,-366.039193,9
80361,CC1C2CC(C)(C#N)N12,3.7782,79.51,-0.2477,0.016,0.2638,0.158757,33.538,-382.043207,-382.034458,-382.033514,-382.076037,9
80362,CC1C2CC(N)(C#N)C12,2.9917,79.54,-0.2649,0.0297,0.2946,0.15984,33.762,-382.049668,-382.040902,-382.039958,-382.082615,9
80363,CC1C2CC(O)(C#C)C12,1.0352,81.2,-0.2527,0.0336,0.2863,0.157072,35.209,-385.820666,-385.811631,-385.810687,-385.853781,9
80364,CC1C2CC(O)(C#N)C12,3.3574,75.87,-0.2738,0.0144,0.2882,0.14679,33.13,-401.927897,-401.91924,-401.918296,-401.960798,9
80365,CC1C2N1CC2(C)C#N,2.3036,79.18,-0.2482,0.0227,0.2709,0.159133,33.327,-382.042285,-382.033517,-382.032573,-382.075306,9
80366,CC1C2N1CC2(N)C#N,2.7365,75.67,-0.2449,0.0174,0.2623,0.147888,33.038,-398.082934,-398.074251,-398.073307,-398.115885,9
80367,CC1C2N1CC2(O)C#C,2.4452,77.48,-0.2312,0.024,0.2552,0.14538,34.347,-401.856699,-401.847805,-401.846861,-401.889693,9
80368,CC1C2N1CC2(O)C#N,1.5483,72.26,-0.25,0.004,0.254,0.135045,32.306,-417.962552,-417.954002,-417.953058,-417.995395,9
80369,CC1C2NC(C)(C#N)C12,4.8477,79.46,-0.2338,0.0231,0.2568,0.158922,33.736,-382.040101,-382.031309,-382.030365,-382.073086,9
80370,CC1C2OC(C)(C#C)C12,1.6405,81.25,-0.2361,0.025,0.2611,0.156433,34.95,-385.815831,-385.806792,-385.805848,-385.848924,9
80371,CC1C2OC(C)(C#N)C12,4.2911,75.91,-0.2583,0.0053,0.2637,0.14606,32.943,-401.922481,-401.913758,-401.912814,-401.955462,9
80372,CN1C2CC(C)(C#N)C12,3.6088,79.73,-0.2461,0.0277,0.2738,0.15877,33.372,-382.038745,-382.029988,-382.029044,-382.07169,9
80373,CN1C2CC(N)(C#N)C12,2.5549,76.39,-0.2471,0.0227,0.2697,0.147843,32.933,-398.081958,-398.073307,-398.072363,-398.114835,9
80374,CN1C2CC(O)(C#C)C12,1.932,78.04,-0.2305,0.0262,0.2567,0.145043,34.391,-401.853047,-401.844121,-401.843177,-401.886072,9
80375,CN1C2CC(O)(C#N)C12,3.0379,72.73,-0.2496,0.0063,0.2559,0.134753,32.311,-417.959513,-417.95096,-417.950016,-417.992354,9
80376,NC1(CC2C(O)C12)C#N,5.1936,72.15,-0.248,0.0288,0.2769,0.136592,32.276,-417.975257,-417.96695,-417.966006,-418.00768,9
80377,OC1C2CC(O)(C#C)C12,1.0665,73.68,-0.2531,0.0254,0.2785,0.133547,33.877,-421.747322,-421.738573,-421.737629,-421.780154,9
80378,OC1C2CC(O)(C#N)C12,4.6321,68.82,-0.2692,0.0207,0.2899,0.123252,31.754,-437.851761,-437.843433,-437.842489,-437.884349,9
80379,CC1(C)CC2C(O)C12O,1.2277,78.21,-0.2404,0.0693,0.3097,0.180187,37.687,-424.194697,-424.185035,-424.18409,-424.228,9
80380,CC1(C)OC2C(O)C12O,1.2423,70.67,-0.2281,0.0648,0.2929,0.156227,35.967,-460.115736,-460.106457,-460.105513,-460.148772,9
80381,CC1(O)CC2C(O)C12O,2.1831,71.42,-0.2233,0.0656,0.289,0.156883,36.185,-460.126818,-460.117565,-460.116621,-460.159785,9
80382,CC12C(O)C1CC2(C)C,1.3721,85.51,-0.2394,0.0764,0.3157,0.203984,38.719,-388.269724,-388.259894,-388.258949,-388.303119,9
80383,CC12C(O)C1CC2(C)O,1.5101,78.68,-0.2352,0.0723,0.3076,0.18014,37.717,-424.199207,-424.189536,-424.188592,-424.232513,9
80384,CC12C(O)C1OC2(C)C,1.9019,77.87,-0.2286,0.0713,0.2999,0.180024,36.997,-424.193336,-424.183864,-424.18292,-424.226512,9
80385,CC1C2CC(C)(C)C12C,0.1936,92.82,-0.2391,0.0819,0.321,0.227574,39.955,-352.341321,-352.331213,-352.330269,-352.375016,9
80386,CC1C2CC(C)(C)C12O,1.2377,85.47,-0.2397,0.0735,0.3132,0.203752,38.968,-388.266869,-388.256915,-388.255971,-388.30047,9
80387,CC1C2CC(C)(O)C12C,1.3771,86.0,-0.242,0.0724,0.3145,0.203637,38.94,-388.27412,-388.264168,-388.263223,-388.307749,9
80388,CC1C2CC(C)(O)C12O,0.8455,78.58,-0.2455,0.0729,0.3184,0.180005,37.831,-424.199371,-424.189654,-424.18871,-424.232796,9
80389,CC1C2OC(C)(C)C12C,1.6241,85.67,-0.226,0.083,0.309,0.203327,38.59,-388.266266,-388.256363,-388.255418,-388.299832,9
80390,CC1C2OC(C)(C)C12O,2.0728,78.46,-0.2252,0.0701,0.2953,0.1795,37.57,-424.189617,-424.179885,-424.178941,-424.223082,9
80391,CC1N2CC(C)(C)C12C,1.6585,89.02,-0.2176,0.0764,0.294,0.215811,39.239,-368.381197,-368.371112,-368.370168,-368.415053,9
80392,CC1N2CC(C)(O)C12C,2.1142,82.12,-0.2251,0.0612,0.2863,0.19192,38.215,-404.313686,-404.303789,-404.302845,-404.347337,9
80393,CN1C2CC(C)(C)C12C,0.9155,89.61,-0.2221,0.0802,0.3023,0.215547,39.202,-368.376545,-368.366558,-368.365614,-368.410112,9
80394,CN1C2CC(C)(O)C12C,2.1604,82.76,-0.2218,0.0688,0.2907,0.191688,38.154,-404.308651,-404.298819,-404.297875,-404.342185,9
80395,CC1(C)CC2C(O)C2C1,1.3119,84.24,-0.2473,0.0682,0.3155,0.20606,36.513,-388.293292,-388.284204,-388.28326,-388.326474,9
80396,CC1(C)CC2C(O)C2O1,1.918,77.12,-0.2339,0.0675,0.3014,0.181959,34.852,-424.220794,-424.212065,-424.211121,-424.253643,9
80397,CC1(C)OC2C(O)C2O1,2.1847,70.37,-0.2297,0.0666,0.2963,0.157376,33.621,-460.14291,-460.134312,-460.133368,-460.175677,9
80398,CC1(O)CC2C(O)C2C1,0.4651,77.33,-0.2477,0.0635,0.3112,0.182256,35.483,-424.222538,-424.213636,-424.212692,-424.255569,9
80399,CC1C2CC(C)(C)CC12,0.1162,91.58,-0.2548,0.0735,0.3282,0.229604,37.833,-352.367458,-352.358047,-352.357102,-352.400917,9
80400,CC1C2CC(C)(C)CN12,1.4848,88.09,-0.2148,0.0727,0.2875,0.21778,37.018,-368.40524,-368.395932,-368.394987,-368.438693,9
80401,CC1C2CC(C)(C)OC12,1.2802,84.88,-0.2304,0.0767,0.3071,0.205047,36.645,-388.29529,-388.285973,-388.285029,-388.328716,9
80402,CC1C2CC(C)(O)CC12,1.454,84.62,-0.253,0.069,0.3219,0.20596,36.706,-388.296994,-388.287797,-388.286853,-388.33038,9
80403,CC1C2CC(C)(O)CN12,1.3259,81.03,-0.2131,0.0658,0.2789,0.194219,35.86,-404.334211,-404.325186,-404.324242,-404.367348,9
80404,CC1C2OC(C)(C)OC12,0.8601,78.01,-0.2403,0.0829,0.3232,0.180431,35.397,-424.222252,-424.212978,-424.212033,-424.255944,9
80405,CN1C2CC(C)(O)CC12,2.1738,81.27,-0.2151,0.0675,0.2826,0.194086,35.827,-404.330522,-404.321467,-404.320523,-404.363822,9
80406,CC12CC(C1)C(O)C2=O,2.2265,75.03,-0.2334,-0.0151,0.2183,0.159507,32.291,-423.037858,-423.029585,-423.028641,-423.070354,9
80407,CC12CC(O1)C(O)C2=O,3.2775,67.88,-0.2257,-0.0307,0.195,0.135129,31.025,-458.954185,-458.946105,-458.945161,-458.986634,9
80408,CC1C2CC(C)(C2)C1=O,2.7889,82.27,-0.228,-0.0032,0.2249,0.182897,33.69,-387.114639,-387.106042,-387.105098,-387.147358,9
80409,CC1C2CC(C)(O2)C1=O,2.591,75.1,-0.227,-0.0161,0.2109,0.158398,32.525,-423.034435,-423.025948,-423.025004,-423.067185,9
80410,CC1C2CC(O)(C2)C1=O,2.5796,75.09,-0.2441,-0.0162,0.2279,0.159821,31.993,-423.043569,-423.035538,-423.034594,-423.075679,9
80411,CC1N2CC(C)(C2)C1=O,1.7535,78.58,-0.2144,-0.0107,0.2037,0.171247,32.879,-403.140935,-403.132442,-403.131498,-403.173621,9
80412,CC1N2CC(O)(C2)C1=O,1.1307,71.66,-0.2284,-0.0241,0.2043,0.14818,31.133,-439.069888,-439.061991,-439.061047,-439.101918,9
80413,CN1C2CC(C)(C2)C1=O,3.452,79.86,-0.227,0.0303,0.2573,0.171444,32.852,-403.168631,-403.159939,-403.158995,-403.201883,9
80414,CN1C2CC(O)(C2)C1=O,3.5303,72.65,-0.2394,0.0233,0.2627,0.148371,31.173,-439.097746,-439.089585,-439.088641,-439.130605,9
80415,OC1C2CC(O)(C2)C1=O,1.3825,67.95,-0.245,-0.0272,0.2178,0.13625,30.778,-458.965414,-458.957625,-458.956681,-458.997359,9
80416,CC12CC(C1)C(O)C2O,1.8889,77.32,-0.2569,0.0617,0.3186,0.183481,34.188,-424.220198,-424.211724,-424.21078,-424.252596,9
80417,CC12CC(O1)C(O)C2O,2.4865,70.12,-0.2475,0.0722,0.3197,0.159617,32.394,-460.1456,-460.137546,-460.136602,-460.177635,9
80418,CC1C(C)C2(O)CN1C2,0.7536,80.74,-0.223,0.0672,0.2903,0.19492,35.241,-404.31898,-404.310219,-404.309274,-404.351524,9
80419,CC1C(O)C2(O)CN1C2,2.5769,73.88,-0.2194,0.0567,0.276,0.171624,33.8,-440.247489,-440.239069,-440.238124,-440.279748,9
80420,CC1C(O)C2CC1(C)C2,1.2968,84.77,-0.2544,0.0695,0.3239,0.206453,36.032,-388.290094,-388.281172,-388.280228,-388.322776,9
80421,CC1C(O)C2CC1(C)O2,0.9505,77.29,-0.2346,0.0669,0.3015,0.182096,34.923,-424.213589,-424.204706,-424.203762,-424.246399,9
80422,CC1C(O)C2CC1(O)C2,0.6868,77.44,-0.2562,0.0701,0.3263,0.183011,34.805,-424.218,-424.209402,-424.208458,-424.250368,9
80423,CC1C2CC(C)(C2)C1C,0.0936,91.73,-0.2803,0.0811,0.3614,0.230152,37.186,-352.362231,-352.353134,-352.352189,-352.394983,9
80424,CC1C2CC(C)(C2)C1O,1.2021,85.0,-0.2561,0.0699,0.3261,0.206434,36.07,-388.291104,-388.282145,-388.281201,-388.323813,9
80425,CC1C2CC(C)(O2)C1C,1.5529,84.46,-0.2391,0.083,0.3221,0.205953,35.866,-388.288878,-388.279988,-388.279044,-388.321543,9
80426,CC1C2CC(C)(O2)C1O,1.7688,77.5,-0.2419,0.0801,0.3221,0.182555,34.4,-424.21891,-424.210298,-424.209354,-424.251467,9
80427,CC1C2CC(O)(C2)C1C,1.2421,84.37,-0.2533,0.0763,0.3295,0.206423,36.13,-388.290528,-388.281628,-388.280684,-388.323168,9
80428,CC1C2CC(O)(C2)C1O,2.2038,77.42,-0.2469,0.0607,0.3076,0.183274,34.609,-424.219375,-424.21085,-424.209906,-424.251682,9
80429,OC1C2CC(O)(C2)C1O,2.0086,69.85,-0.2467,0.0576,0.3043,0.160121,32.812,-460.148398,-460.140344,-460.1394,-460.180368,9
80430,CC1(CC2C(O)C12)C=O,2.4292,75.69,-0.2475,-0.0199,0.2276,0.157546,33.726,-423.000882,-422.992007,-422.991063,-423.034195,9
80431,CC1(OC2C(O)C12)C=O,2.0238,68.39,-0.241,-0.0369,0.2041,0.13319,32.234,-458.919619,-458.911022,-458.910077,-458.952932,9
80432,CC1C2CC(C)(C=O)C12,2.6928,82.73,-0.2367,-0.0181,0.2185,0.181,35.096,-387.075621,-387.06642,-387.065476,-387.109198,9
80433,CC1C2CC(C)(C=O)N12,1.7156,79.06,-0.2356,-0.0266,0.209,0.169015,34.433,-403.114647,-403.105559,-403.104615,-403.148045,9
80434,CC1C2CC(O)(C=O)C12,3.2179,75.54,-0.2419,-0.0294,0.2125,0.157182,34.061,-422.998864,-422.989924,-422.98898,-423.03212,9
80435,CC1C2N1CC2(C)C=O,1.8756,79.25,-0.2301,-0.0272,0.203,0.169323,34.266,-403.112416,-403.10331,-403.102366,-403.145971,9
80436,CC1C2N1CC2(O)C=O,1.6468,71.85,-0.2352,-0.0398,0.1955,0.145579,33.15,-439.035205,-439.026415,-439.025471,-439.068396,9
80437,CC1C2OC(C)(C=O)C12,3.6862,75.82,-0.2438,-0.0257,0.2181,0.156454,33.759,-422.992953,-422.983956,-422.983012,-423.026339,9
80438,CN1C2CC(C)(C=O)C12,2.0713,79.5,-0.2363,-0.024,0.2122,0.168948,34.302,-403.108094,-403.098979,-403.098035,-403.141658,9
80439,CN1C2CC(O)(C=O)C12,2.4118,72.53,-0.2347,-0.0352,0.1995,0.145057,33.312,-439.030732,-439.021845,-439.0209,-439.064079,9
80440,OC1C2CC(O)(C=O)C12,3.6658,68.77,-0.2465,-0.0326,0.2139,0.134458,31.999,-458.931478,-458.923192,-458.922248,-458.964136,9
80441,CC1=C(C)C2C(O)C2C1,1.8073,84.89,-0.2136,0.0217,0.2353,0.181895,35.322,-387.098548,-387.089368,-387.088424,-387.131943,9
80442,CC1C2CC(C)=C(C)C12,0.1149,92.39,-0.2072,0.0332,0.2404,0.205281,36.764,-351.174289,-351.164683,-351.163739,-351.208133,9
80443,CC12N=C(N)OC1C2N,2.5333,72.23,-0.2208,0.0478,0.2686,0.148602,33.469,-435.267689,-435.258946,-435.258002,-435.300654,9
80444,CC12N=C(N)OC1C2O,2.2263,68.93,-0.2197,0.0457,0.2654,0.136009,32.557,-455.146126,-455.13772,-455.136775,-455.178515,9
80445,CC1=CC2(C)C(O)C2C1,1.7873,84.77,-0.2174,0.0154,0.2328,0.181723,35.592,-387.097505,-387.088371,-387.087427,-387.130611,9
80446,CC1=CC2(O)C(O)C2C1,3.0051,77.24,-0.2265,0.0071,0.2336,0.158014,34.482,-423.020529,-423.011686,-423.010742,-423.053373,9
80447,CC1=NC2(C)C(O)C2O1,0.8692,72.39,-0.2333,0.0171,0.2504,0.146186,33.135,-439.090506,-439.081575,-439.080631,-439.123779,9
80448,CC1C2CC(C)=CC12C,0.2461,92.32,-0.2134,0.0283,0.2417,0.205159,36.986,-351.17291,-351.163393,-351.162449,-351.206401,9
80449,CC1C2CC(C)=CC12O,1.3699,84.52,-0.2178,0.0244,0.2422,0.181286,35.991,-387.095442,-387.086116,-387.085171,-387.12883,9
80450,CC1C2OC(C)=NC12C,0.9858,79.83,-0.2312,0.0254,0.2566,0.169801,34.411,-403.168611,-403.159401,-403.158457,-403.202184,9
80451,CC1C2OC(N)=NC12C,1.35,76.36,-0.214,0.055,0.269,0.159488,33.905,-419.223888,-419.215064,-419.21412,-419.256844,9
80452,CC1C2CC(C)C(=O)C12,2.9733,81.94,-0.2326,-0.0111,0.2215,0.182741,34.068,-387.118965,-387.110036,-387.109092,-387.1525,9
80453,CC1C2CC(C)C(=O)N12,3.6444,78.21,-0.2404,-0.0014,0.239,0.171048,33.084,-403.169202,-403.16046,-403.159516,-403.20262,9
80454,CC1C2CC(O)C(=O)C12,2.5574,74.81,-0.2411,-0.0251,0.216,0.15978,32.309,-423.044179,-423.035807,-423.034863,-423.077261,9
80455,CC1C2CC(O)C(=O)N12,3.0834,71.08,-0.25,-0.0155,0.2345,0.148055,31.337,-439.094076,-439.085865,-439.08492,-439.126989,9
80456,CC1C2CN(C)C(=O)C12,3.6828,79.7,-0.2332,0.0307,0.2639,0.172159,32.781,-403.187981,-403.179231,-403.178287,-403.221235,9
80457,CC1C2CN(C)C(=O)N12,4.6094,75.97,-0.2387,0.0361,0.2748,0.160166,31.953,-419.230294,-419.221614,-419.220669,-419.263579,9
80458,CC1C2N1CC(C)C2=O,2.4328,79.1,-0.2347,-0.0238,0.2109,0.171029,33.195,-403.154419,-403.145679,-403.144735,-403.187729,9
80459,CC1C2N1CC(O)C2=O,2.6895,72.28,-0.2441,-0.0394,0.2046,0.147587,31.73,-439.07664,-439.068302,-439.067358,-439.109549,9
80460,CC1C2OC(C)C(=O)C12,2.0172,75.75,-0.2424,-0.0225,0.2198,0.15824,32.719,-423.038146,-423.02943,-423.028486,-423.07149,9
80461,CC1CC2C(N2C)C1=O,2.8513,79.52,-0.2272,-0.0222,0.205,0.170971,33.124,-403.15083,-403.142067,-403.141123,-403.18422,9
80462,CC1CC2C(O)C2C1=O,4.2632,74.73,-0.2331,-0.0088,0.2243,0.159523,32.523,-423.043718,-423.03528,-423.034336,-423.076667,9
80463,CC1NC2C(O)C2C1=O,4.2032,71.66,-0.2316,-0.0192,0.2124,0.147984,31.66,-439.083522,-439.07536,-439.074416,-439.116309,9
80464,CC1OC2C(O)C2C1=O,2.6233,68.27,-0.2489,-0.0264,0.2225,0.135033,31.023,-458.962253,-458.954123,-458.953179,-458.994957,9
80465,CN1C2CC(O)C(=O)C12,1.8814,71.83,-0.2333,-0.036,0.1973,0.147775,31.506,-439.073642,-439.065366,-439.064422,-439.106577,9
80466,CN1C2CN(C)C(=O)C12,3.6817,76.34,-0.2334,0.017,0.2504,0.16017,31.947,-419.217525,-419.2089,-419.207955,-419.250674,9
80467,CN1CC2C(O)C2C1=O,3.4882,72.27,-0.2412,0.0165,0.2577,0.148621,31.397,-439.110012,-439.101675,-439.100731,-439.142813,9
80468,OC1C2CC(O)C(=O)C12,2.4101,68.29,-0.2428,-0.0327,0.2101,0.136889,30.313,-458.970739,-458.963058,-458.962113,-459.002786,9
80469,CC1C2C(C)C(O)CN12,1.4838,80.99,-0.2119,0.0617,0.2736,0.194973,35.478,-404.327603,-404.318537,-404.317592,-404.360687,9
80470,CC1C2C(CC1O)N2C,0.7721,81.28,-0.2218,0.0656,0.2875,0.194544,35.533,-404.325364,-404.316148,-404.315204,-404.35906,9
80471,CC1C2C(O)C(C)CN12,2.1147,81.26,-0.2156,0.0556,0.2712,0.194952,35.347,-404.326597,-404.317591,-404.316647,-404.359884,9
80472,CC1C2C(O)C(O)CN12,1.2402,73.37,-0.2268,0.0508,0.2776,0.172048,33.526,-440.256314,-440.247835,-440.24689,-440.28887,9
80473,CC1C2C(O)C2CC1O,3.0307,77.15,-0.2185,0.0533,0.2717,0.183996,33.96,-424.222315,-424.213895,-424.212951,-424.254759,9
80474,CC1C2CC(C)C(C)C12,0.2161,91.11,-0.2545,0.0696,0.324,0.230378,37.48,-352.359314,-352.349858,-352.348913,-352.393239,9
80475,CC1C2CC(C)C(O)C12,1.4131,84.7,-0.2528,0.0614,0.3143,0.206789,36.158,-388.289724,-388.280619,-388.279675,-388.323032,9
80476,CC1C2CC(O)C(C)C12,1.5196,84.66,-0.2523,0.0648,0.3171,0.206758,36.297,-388.290712,-388.281502,-388.280557,-388.32395,9
80477,CC1C2CC(O)C(C)N12,2.355,81.28,-0.213,0.0639,0.2769,0.195013,35.476,-404.329105,-404.320119,-404.319175,-404.361976,9
80478,CC1C2CC(O)C(O)C12,2.9324,77.16,-0.2441,0.0486,0.2926,0.183101,35.05,-424.21813,-424.208971,-424.208026,-424.251938,9
80479,CC1C2OC(C)C(C)C12,1.3162,84.77,-0.2327,0.0757,0.3084,0.206078,36.015,-388.285348,-388.276179,-388.275235,-388.318747,9
80480,CC1C2OC(C)C(O)C12,1.8653,78.11,-0.2337,0.0611,0.2948,0.182244,34.808,-424.213538,-424.204566,-424.203622,-424.246736,9
80481,CC1CC2C(C1O)N2C,2.2533,81.78,-0.218,0.0623,0.2804,0.194234,35.654,-404.325296,-404.31595,-404.315006,-404.359195,9
80482,CC1CC2C(O)C2C1C,1.3959,83.99,-0.2469,0.0662,0.3131,0.206821,36.162,-388.288209,-388.279082,-388.278138,-388.321367,9
80483,CC1CC2C(O)C2C1O,3.1013,76.82,-0.2442,0.0571,0.3013,0.183757,34.341,-424.21983,-424.211199,-424.210255,-424.252882,9
80484,CC1OC2C(O)C2C1C,1.9165,77.04,-0.2323,0.0714,0.3037,0.182842,34.246,-424.212274,-424.203628,-424.202684,-424.245273,9
80485,CC1OC2C(O)C2C1O,2.0373,69.8,-0.2443,0.0678,0.3121,0.159895,32.233,-460.1447,-460.136618,-460.135674,-460.177058,9
80486,CN1C2CC(O)C(O)C12,2.6187,74.2,-0.2171,0.0415,0.2586,0.171866,33.536,-440.251382,-440.242757,-440.241812,-440.284311,9
80487,OC1C2CC(O)C(O)C12,2.0913,69.22,-0.2407,0.0608,0.3015,0.161838,31.32,-460.154531,-460.146929,-460.145985,-460.186186,9
80488,CC1C2CC(C)C12C#C,0.8594,90.99,-0.226,0.0398,0.2657,0.181038,36.583,-349.901529,-349.892084,-349.89114,-349.935081,9
80489,CC1C2CC(C)C12C#N,4.4532,84.9,-0.2633,0.0195,0.2828,0.171028,34.289,-366.010061,-366.001015,-366.000071,-366.04344,9
80490,CC1C2CC(O)C12C#C,1.9875,83.68,-0.2341,0.034,0.2681,0.157571,35.317,-385.828733,-385.819551,-385.818607,-385.862106,9
80491,CC1C2CC(O)C12C#N,3.2065,78.02,-0.2676,0.0136,0.2812,0.147599,32.919,-401.938286,-401.929558,-401.928613,-401.971381,9
80492,CC1C2CN(C)C12C#N,4.6987,81.94,-0.2238,0.0078,0.2316,0.158737,33.577,-382.038468,-382.029427,-382.028482,-382.071932,9
80493,CC1C2NC(C)C12C#N,3.7601,81.8,-0.2355,0.0171,0.2526,0.159487,33.687,-382.047178,-382.038272,-382.037328,-382.080422,9
80494,CC1C2OC(C)C12C#C,0.8526,83.68,-0.2306,0.0327,0.2634,0.156856,35.016,-385.821546,-385.812392,-385.811448,-385.854872,9
80495,CC1C2OC(C)C12C#N,3.1923,77.9,-0.2604,0.0108,0.2712,0.146807,32.736,-401.928455,-401.919709,-401.918765,-401.961583,9
80496,CC1CC2C(O)C12C#C,1.8275,83.66,-0.2313,0.0348,0.2661,0.157495,35.248,-385.828263,-385.819139,-385.818194,-385.86146,9
80497,CC1CC2C(O)C12C#N,4.9247,77.72,-0.2674,0.0143,0.2817,0.147433,32.976,-401.935954,-401.927233,-401.926288,-401.968956,9
80498,CC1CC2N(C)C12C#C,1.5098,87.53,-0.2368,0.0316,0.2684,0.16891,35.725,-365.932101,-365.922784,-365.921839,-365.965572,9
80499,CC1CC2N(C)C12C#N,4.9341,81.53,-0.2571,0.0105,0.2676,0.158781,33.552,-382.039225,-382.030279,-382.029335,-382.072536,9
80500,CC1N2CC(C)C12C#C,1.8607,87.24,-0.2257,0.0191,0.2448,0.169223,35.773,-365.937576,-365.928212,-365.927267,-365.97116,9
80501,CC1N2CC(C)C12C#N,4.8329,81.18,-0.2519,-0.0017,0.2502,0.159088,33.573,-382.043665,-382.034692,-382.033748,-382.077052,9
80502,CC1N2CC(N)C12C#N,5.7058,77.89,-0.2444,-0.0009,0.2435,0.14822,33.208,-398.088276,-398.079463,-398.07851900000003,-398.121456,9
80503,CC1N2CC(O)C12C#C,1.6962,80.35,-0.2334,0.0123,0.2457,0.145796,34.402,-401.865449,-401.85644,-401.855496,-401.898634,9
80504,CC1N2CC(O)C12C#N,3.6776,74.43,-0.2608,-0.0081,0.2527,0.135625,32.204,-417.971077,-417.962462,-417.961518,-418.004065,9
80505,CC1NC2C(N)C12C#N,4.628,78.28,-0.2306,0.017,0.2477,0.148748,33.113,-398.091618,-398.082921,-398.081976,-398.124593,9
80506,CC1NC2C(O)C12C#N,4.5244,74.21,-0.2518,0.0106,0.2624,0.136401,31.76,-417.974281,-417.965973,-417.965029,-418.006947,9
80507,CC1OC2C(N)C12C#N,3.8329,74.47,-0.2397,0.0106,0.2504,0.135862,32.328,-417.972065,-417.963427,-417.962483,-418.005069,9
80508,CC1OC2C(O)C12C#C,1.0533,76.05,-0.236,0.0257,0.2617,0.133635,33.327,-421.747096,-421.738449,-421.737505,-421.779927,9
80509,CC1OC2C(O)C12C#N,3.2399,70.44,-0.2629,0.0034,0.2664,0.123449,31.125,-437.853029,-437.844764,-437.84382,-437.885685,9
80510,CN1C2CC(N)C12C#N,4.1073,78.14,-0.2416,0.008,0.2496,0.148063,33.102,-398.084706,-398.075919,-398.074975,-398.117848,9
80511,CN1C2CC(O)C12C#C,0.9983,80.49,-0.2348,0.0253,0.2601,0.145501,34.371,-401.859911,-401.850892,-401.849947,-401.893163,9
80512,CN1C2CC(O)C12C#N,3.7687,74.65,-0.2542,0.0046,0.2589,0.135304,32.214,-417.96658,-417.957933,-417.956989,-417.999663,9
80513,CN1CC2C(N)C12C#N,4.4503,78.58,-0.2156,0.0052,0.2209,0.147771,33.258,-398.082242,-398.073318,-398.072374,-398.115537,9
80514,CN1CC2C(O)C12C#C,2.0607,80.71,-0.207,0.0244,0.2315,0.14542,34.386,-401.856857,-401.847828,-401.846884,-401.889999,9
80515,CN1CC2C(O)C12C#N,5.252,74.76,-0.2269,0.003,0.2299,0.135263,32.207,-417.963176,-417.954522,-417.953578,-417.996153,9
80516,NC1C2CC(O)C12C#N,4.3613,74.83,-0.235,0.0167,0.2517,0.136881,32.412,-417.98227,-417.973709,-417.972765,-418.015155,9
80517,OC1C2CC(O)C12C#C,3.1951,76.3,-0.2397,0.0298,0.2694,0.134647,33.326,-421.758627,-421.750108,-421.749164,-421.791262,9
80518,OC1C2CC(O)C12C#N,4.0763,70.57,-0.2695,0.0092,0.2788,0.124702,30.972,-437.8652,-437.857112,-437.856168,-437.897661,9
80519,CC1C2CC(C)C12C=O,3.1827,84.94,-0.2407,-0.016,0.2247,0.181296,35.169,-387.083702,-387.074349,-387.073405,-387.117513,9
80520,CC1C2CC(O)C12C=O,2.2776,77.89,-0.2459,-0.0212,0.2247,0.158025,33.742,-423.012242,-423.00323,-423.002285,-423.045754,9
80521,CC1C2CN(C)C12C=O,3.6418,82.11,-0.2084,-0.0181,0.1903,0.169214,34.366,-403.112438,-403.103152,-403.102208,-403.14622,9
80522,CC1C2OC(C)C12C=O,2.52,77.84,-0.2472,-0.0253,0.2219,0.157105,33.652,-423.002615,-422.993531,-422.992587,-423.036212,9
80523,CC1CC2C(O)C12C=O,2.9971,77.4,-0.2449,-0.0274,0.2175,0.15761,33.928,-423.008319,-422.999242,-422.998298,-423.041785,9
80524,CC1CC2N(C)C12C=O,3.1313,81.32,-0.2414,-0.0253,0.2161,0.169281,34.372,-403.115305,-403.106081,-403.105137,-403.149,9
80525,CC1N2CC(C)C12C=O,3.0464,80.89,-0.2387,-0.0308,0.2079,0.169606,34.396,-403.118277,-403.109031,-403.108087,-403.152047,9
80526,CC1N2CC(O)C12C=O,1.7936,73.95,-0.2457,-0.0357,0.21,0.146217,32.985,-439.046337,-439.037443,-439.036499,-439.079753,9
80527,CC1OC2C(O)C12C=O,2.6191,70.1,-0.2477,-0.0356,0.2121,0.133591,32.137,-458.925972,-458.917297,-458.916353,-458.959177,9
80528,CN1C2CC(O)C12C=O,1.9529,74.26,-0.2406,-0.0308,0.2097,0.145877,33.038,-439.042968,-439.034038,-439.033094,-439.076451,9
80529,CN1CC2C(O)C12C=O,3.2393,74.35,-0.2179,-0.0315,0.1864,0.14568,33.09,-439.038685,-439.029725,-439.028781,-439.072037,9
80530,OC1C2CC(O)C12C=O,1.3777,70.1,-0.2486,-0.029,0.2196,0.13516,31.615,-458.939547,-458.931223,-458.930279,-458.972418,9
80531,CC1C2CC(C)C1C2=O,3.0158,82.23,-0.2287,0.0007,0.2294,0.18353,33.414,-387.100096,-387.091619,-387.090675,-387.132665,9
80532,CC1C2CC(O)C1C2=O,2.8778,75.29,-0.2353,-0.0044,0.2309,0.159825,32.22,-423.027659,-423.01944,-423.018495,-423.059989,9
80533,CC1C2CN(C)C1C2=O,2.2158,79.36,-0.2028,-0.009,0.1938,0.171317,32.66,-403.13233,-403.12385,-403.122906,-403.165119,9
80534,CC1C2OC(C)C1C2=O,2.8084,75.64,-0.2262,-0.0167,0.2095,0.158973,32.152,-423.016362,-423.008063,-423.007119,-423.048836,9
80535,CC1CC2C(O)C1C2=O,3.6216,74.86,-0.2321,-0.0018,0.2303,0.159575,32.213,-423.029336,-423.021105,-423.02016,-423.061734,9
80536,CC1CC2N(C)C1C2=O,3.326,78.76,-0.2319,-0.0074,0.2244,0.171281,32.689,-403.132828,-403.124432,-403.123488,-403.165402,9
80537,CC1OC2C(O)C1C2=O,2.866,68.11,-0.2257,-0.0198,0.2059,0.135031,31.016,-458.942626,-458.93456,-458.933616,-458.974915,9
80538,CN1C2CC(O)C1C2=O,1.9048,72.42,-0.2444,-0.0111,0.2334,0.148159,31.061,-439.064368,-439.056423,-439.055479,-439.096592,9
80539,CN1CC2C(O)C1C2=O,3.9592,72.11,-0.209,-0.008,0.201,0.14741,31.583,-439.05244,-439.044232,-439.043288,-439.084864,9
80540,OC1C2CC(O)C1C2=O,2.9434,67.52,-0.2386,-0.0195,0.2191,0.137087,30.219,-458.957511,-458.949963,-458.949019,-458.989174,9
80541,CC1C2CC(C)C1C2C,0.1532,92.6,-0.2769,0.0909,0.3678,0.230438,37.031,-352.354513,-352.345286,-352.344342,-352.387558,9
80542,CC1C2CC(C)C1C2O,1.2749,85.08,-0.2548,0.0792,0.334,0.206906,35.787,-388.280624,-388.271698,-388.270754,-388.313363,9
80543,CC1C2CC(O)C1C2C,1.3248,85.46,-0.2561,0.0799,0.3359,0.206785,35.832,-388.282846,-388.273886,-388.272942,-388.315627,9
80544,CC1C2CC(O)C1C2O,1.4551,77.87,-0.2481,0.0706,0.3187,0.183035,34.775,-424.206926,-424.198176,-424.197231,-424.239537,9
80545,CC1C2OC(C)C1C2C,1.554,85.69,-0.2306,0.0947,0.3254,0.20615,35.705,-388.276392,-388.267361,-388.266417,-388.309337,9
80546,CC1C2OC(C)C1C2O,0.698,78.14,-0.2286,0.0697,0.2983,0.182662,34.43,-424.201447,-424.192745,-424.191801,-424.234035,9
80547,CC1CC2C(O)C1C2O,2.59,77.71,-0.2355,0.0635,0.299,0.184126,33.708,-424.211446,-424.203226,-424.202282,-424.243482,9
80548,CC1OC2C(O)C1C2O,2.2121,70.81,-0.2257,0.0508,0.2765,0.159626,32.52,-460.129167,-460.121105,-460.120161,-460.161113,9
80549,CN1C2CC(O)C1C2O,2.9746,75.08,-0.2113,0.067,0.2782,0.171633,33.311,-440.239413,-440.231106,-440.230162,-440.271634,9
80550,OC1C2CC(O)C1C2O,2.5507,70.22,-0.2439,0.0614,0.3052,0.160707,32.522,-460.141744,-460.133774,-460.13283,-460.173547,9
80551,CC1C2C=CC(O)CN12,1.777,80.54,-0.2113,0.0097,0.221,0.17173,33.147,-403.122022,-403.113568,-403.112624,-403.154822,9
80552,CC1C2CC(C)C=CC12,0.261,91.23,-0.2259,0.022,0.2479,0.207413,35.034,-351.164927,-351.156152,-351.155208,-351.197969,9
80553,CC1C2CC(O)C=CC12,1.297,83.72,-0.2322,0.0169,0.2491,0.183791,33.917,-387.088288,-387.07971,-387.078765,-387.121207,9
80554,CC1C2OC(C)C=CC12,1.0313,84.56,-0.2288,0.0131,0.2419,0.182628,33.842,-387.086248,-387.077524,-387.07658,-387.119422,9
80555,CC1CC2C(O)C2C=C1,1.6103,83.7,-0.2278,0.0085,0.2363,0.183961,33.597,-387.089358,-387.080951,-387.080007,-387.122097,9
80556,CC1OC2C(O)C2C=C1,2.096,77.02,-0.2229,0.0075,0.2304,0.159566,32.105,-423.009673,-423.001558,-423.000614,-423.042124,9
80557,CN1C2CC(O)C=CC12,1.9627,80.02,-0.2191,0.0037,0.2228,0.171901,33.036,-403.11917,-403.110744,-403.1098,-403.151984,9
80558,OC1C2CC(O)C=CC12,2.7181,76.33,-0.2321,0.0036,0.2357,0.160301,32.467,-423.012312,-423.004123,-423.003178,-423.044883,9
80559,CC12CC(O)CC1C2O,2.9414,77.87,-0.2172,0.0588,0.276,0.18333,34.549,-424.227201,-424.218576,-424.217632,-424.259777,9
80560,CC1C2CC(C)CC12C,0.128,92.46,-0.2458,0.0777,0.3235,0.229283,38.161,-352.37097,-352.361218,-352.360274,-352.405051,9
80561,CC1C2CC(C)CC12O,1.2251,85.06,-0.2432,0.0775,0.3206,0.205604,37.073,-388.294525,-388.285038,-388.284093,-388.328365,9
80562,CC1C2CC(C)OC12C,1.1877,85.79,-0.2281,0.081,0.3091,0.204878,36.84,-388.299061,-388.289486,-388.288542,-388.332914,9
80563,CC1C2CC(O)CC12C,1.4345,85.27,-0.2468,0.0715,0.3183,0.206107,36.766,-388.296785,-388.287404,-388.28646,-388.330239,9
80564,CC1C2CC(O)CC12O,0.8964,77.84,-0.2435,0.07,0.3135,0.182444,35.69,-424.220916,-424.211791,-424.210847,-424.254123,9
80565,CC1C2OC(C)CC12C,1.3588,85.75,-0.2306,0.0855,0.3161,0.205226,36.638,-388.295354,-388.285901,-388.284957,-388.328956,9
80566,CC1C2OC(C)CC12O,1.9329,78.45,-0.2327,0.0795,0.3122,0.181444,35.574,-424.218008,-424.208804,-424.207859,-424.251454,9
80567,CC1C2OC(C)OC12C,0.9811,78.81,-0.2388,0.0894,0.3282,0.180596,35.395,-424.224018,-424.214585,-424.21364,-424.257924,9
80568,CC1CC2(C)C(O)C2O1,1.8824,78.02,-0.2323,0.0768,0.3091,0.182021,34.959,-424.220921,-424.211971,-424.211027,-424.25409,9
80569,CC1CC2(O)C(O)C2O1,1.2907,70.72,-0.2319,0.0689,0.3008,0.158342,33.849,-460.142541,-460.133895,-460.132951,-460.175406,9
80570,CC1CC2C(O)C2(C)C1,1.2501,85.21,-0.2429,0.0744,0.3173,0.205881,36.812,-388.296876,-388.287486,-388.286542,-388.330531,9
80571,CC1CC2C(O)C2(C)O1,1.8922,78.11,-0.2322,0.0753,0.3075,0.181912,35.057,-424.224903,-424.215932,-424.214988,-424.258086,9
80572,CC1CC2C(O)C2(O)C1,1.213,77.65,-0.2359,0.0699,0.3058,0.182308,35.622,-424.219682,-424.210631,-424.209686,-424.252983,9
80573,CC1N2CC(O)CC12C,1.1845,81.68,-0.2125,0.0695,0.282,0.19417,36.047,-404.336107,-404.326877,-404.325933,-404.369382,9
80574,CC1OC2C(O)C2(C)O1,2.2329,71.27,-0.2298,0.0759,0.3057,0.157463,33.731,-460.144895,-460.136068,-460.135124,-460.177992,9
80575,CN1C2CC(O)CC12C,2.0425,81.95,-0.213,0.0709,0.2839,0.194093,36.045,-404.332161,-404.322884,-404.32194,-404.365564,9
80576,OC1C2CC(O)CC12O,2.2682,70.36,-0.2176,0.0557,0.2733,0.159631,33.451,-460.150803,-460.142468,-460.141524,-460.183088,9
80577,CC(=O)C1CC2C(O)C12,3.7558,75.37,-0.2394,-0.0286,0.2108,0.158569,32.625,-423.014996,-423.006396,-423.005452,-423.048607,9
80578,CC(=O)C1OC2C(O)C12,4.2494,68.29,-0.2333,-0.035,0.1983,0.133831,31.442,-458.925066,-458.916575,-458.915631,-458.958692,9
80579,CC(=O)N1CC2C(O)C12,2.5943,72.18,-0.235,0.0164,0.2514,0.147021,32.052,-439.072913,-439.064252,-439.063307,-439.106562,9
80580,CC1C2C(CN12)C(C)=O,3.5798,79.58,-0.2316,-0.0148,0.2168,0.169353,34.001,-403.121826,-403.112533,-403.111589,-403.156543,9
80581,CC1C2CC(C12)C(C)=O,2.4879,83.09,-0.2386,-0.0076,0.231,0.181216,34.793,-387.085306,-387.07594,-387.074996,-387.119856,9
80582,CC1C2CC(C12)C(N)=O,3.3606,79.53,-0.2422,0.0322,0.2744,0.170979,34.415,-403.157031,-403.147812,-403.146868,-403.191652,9
80583,CC1C2CC(N12)C(C)=O,2.824,79.59,-0.2335,-0.0129,0.2206,0.169371,34.022,-403.125076,-403.115853,-403.114908,-403.159689,9
80584,CC1C2CC(N12)C(N)=O,3.3113,75.86,-0.2332,0.0356,0.2688,0.159774,33.173,-419.200143,-419.191381,-419.190437,-419.23397,9
80585,CC1C2CN(C12)C(C)=O,3.7203,80.56,-0.225,0.0329,0.2579,0.1698,33.996,-403.146577,-403.137217,-403.136273,-403.181459,9
80586,CC1C2CN(C12)C(N)=O,3.4378,75.99,-0.2265,0.0537,0.2802,0.160107,33.091,-419.20947,-419.20077,-419.199826,-419.242848,9
80587,CC1C2[NH2+]C(C12)C([O-])=O,5.3306,71.92,-0.2449,0.0202,0.2651,0.148431,30.849,-439.081515,-439.07333,-439.072386,-439.114662,9
80588,CC1C2OC(C12)C(C)=O,3.4915,76.16,-0.2339,-0.0165,0.2175,0.156687,33.395,-422.998968,-422.989767,-422.988823,-423.033519,9
80589,CC1C2OC(C12)C(N)=O,2.8201,72.09,-0.2349,0.0308,0.2658,0.147146,32.647,-439.078176,-439.06945,-439.068506,-439.111839,9
80590,CN1C2CC(C12)C(C)=O,3.0914,79.93,-0.2361,-0.0127,0.2234,0.16917,33.949,-403.117921,-403.108635,-403.107691,-403.152802,9
80591,NC(=O)C1CC2C(O)C12,5.0496,71.91,-0.2332,0.0104,0.2436,0.148554,31.983,-439.088285,-439.079974,-439.07903,-439.121588,9
80592,NC(=O)C1OC2C(O)C12,5.5319,65.29,-0.2226,-0.0076,0.215,0.124002,30.654,-474.997809,-474.989733,-474.988788,-475.030885,9
80593,NC(=O)N1CC2C(O)C12,3.555,68.21,-0.2284,0.0411,0.2695,0.136548,31.791,-455.132403,-455.124046,-455.123102,-455.165576,9
80594,[NH3+]C1C2CC(C12)C([O-])=O,16.3637,77.46,-0.1604,-0.0317,0.1287,0.147882,31.433,-438.997483,-438.989119,-438.988174,-439.031035,9
80595,NC1C2[NH2+]C(C12)C([O-])=O,6.175,68.28,-0.2425,0.0247,0.2672,0.137983,30.136,-455.12861,-455.120686,-455.119742,-455.16143,9
80596,[NH3+]C1C2OC(C12)C([O-])=O,15.8169,68.39,-0.1694,-0.0243,0.1452,0.123801,29.484,-474.919168,-474.911284,-474.91034,-474.952344,9
80597,OC1C2[NH2+]C(C12)C([O-])=O,4.6505,64.49,-0.2475,0.0189,0.2664,0.125125,29.377,-475.006418,-474.998618,-474.997674,-475.039184,9
80598,CC1C2CC(C1C)C2=O,3.0094,81.7,-0.2303,-0.0001,0.2303,0.183656,33.216,-387.101534,-387.093177,-387.092233,-387.133989,9
80599,CC1C2CC(C1O)C2=O,3.0455,74.81,-0.2363,-0.0043,0.2321,0.159718,32.158,-423.029027,-423.020781,-423.019837,-423.061495,9
80600,CC1C2CC(N1C)C2=O,3.4422,78.84,-0.2065,-0.0063,0.2002,0.171205,32.726,-403.128136,-403.119763,-403.118818,-403.160706,9
80601,CC1C2NC(C1C)C2=O,1.9885,78.82,-0.2371,-0.0005,0.2366,0.172216,32.487,-403.141668,-403.133395,-403.132451,-403.174141,9
80602,CC1C2NC(C1O)C2=O,1.694,71.75,-0.2452,-0.0124,0.2328,0.148976,30.862,-439.070492,-439.062616,-439.061672,-439.102693,9
80603,CC1C2OC(C1C)C2=O,2.7168,74.74,-0.2478,-0.0134,0.2344,0.159077,31.926,-423.020094,-423.011838,-423.010894,-423.052698,9
80604,CC1C2OC(C1O)C2=O,1.7872,67.82,-0.2551,-0.0253,0.2298,0.135676,30.438,-458.947309,-458.939406,-458.938461,-458.979672,9
80605,OC1C2CC(C1O)C2=O,2.8225,67.63,-0.2404,-0.014,0.2263,0.136873,30.191,-458.957135,-458.949446,-458.948502,-458.989205,9
80606,OC1C2NC(C1O)C2=O,1.7274,64.44,-0.2528,-0.0228,0.23,0.125902,28.897,-474.996617,-474.989313,-474.988368,-475.028263,9
80607,OC1C2OC(C1O)C2=O,1.3697,60.5,-0.2632,-0.0365,0.2267,0.112671,28.467,-494.872405,-494.865062,-494.864118,-494.904208,9
80608,CC1(C)C2CC(C2)C1O,1.2997,84.51,-0.2581,0.0783,0.3364,0.206689,35.842,-388.283277,-388.274504,-388.273559,-388.315712,9
80609,CC1(C)C2CC(O2)C1O,1.8183,76.74,-0.2409,0.0789,0.3197,0.182836,34.186,-424.208022,-424.1996,-424.198656,-424.240235,9
80610,CC1(O)C2CC(C2)C1O,1.466,77.31,-0.2523,0.069,0.3213,0.183056,34.665,-424.215175,-424.206703,-424.205759,-424.247293,9
80611,CC1(O)C2CC(O2)C1O,0.8432,69.75,-0.2366,0.0735,0.3101,0.158971,33.132,-460.137728,-460.129516,-460.128572,-460.16976,9
80612,CC1C2CC(C2)C1(C)C,0.0488,91.28,-0.2827,0.0813,0.364,0.230283,37.012,-352.356047,-352.347086,-352.346142,-352.388567,9
80613,CC1C2CC(C2)C1(C)O,1.2901,84.29,-0.2515,0.0724,0.3239,0.206397,35.991,-388.287053,-388.27832,-388.277376,-388.319356,9
80614,CC1C2CC(O2)C1(C)C,1.5854,83.93,-0.2402,0.0828,0.323,0.205949,35.757,-388.279996,-388.27118,-388.270236,-388.312482,9
80615,CC1C2CC(O2)C1(C)O,1.0532,77.0,-0.2348,0.0721,0.3069,0.182173,34.66,-424.209932,-424.20134,-424.200396,-424.242258,9
80616,CC1C2CC(C2)C11CC1,0.2023,88.88,-0.2571,0.0917,0.3488,0.207979,33.284,-351.13668,-351.128735,-351.127791,-351.168525,9
80617,CC1C2CC(C2)C11CO1,1.8198,81.47,-0.2507,0.0878,0.3385,0.184073,31.643,-387.062933,-387.055215,-387.05427,-387.094711,9
80618,CC1C2CC(O2)C11CC1,1.6541,81.32,-0.2393,0.0822,0.3215,0.183794,32.006,-387.055972,-387.048153,-387.047209,-387.087827,9
80619,CC1C2CC(O2)C11CN1,2.8764,77.6,-0.2313,0.0699,0.3012,0.172659,31.042,-403.096938,-403.089293,-403.088349,-403.128683,9
80620,CC1C2CC(O2)C11CO1,3.1176,73.93,-0.2398,0.0752,0.315,0.159773,30.376,-422.979742,-422.97216,-422.971215,-423.011496,9
80621,OC1C2CC(C2)C11CC1,1.5858,81.73,-0.2516,0.0765,0.3281,0.18468,31.985,-387.064153,-387.056482,-387.055538,-387.095774,9
80622,OC1C2CC(C2)C11CN1,1.3996,78.02,-0.2351,0.0693,0.3044,0.173564,31.034,-403.105577,-403.098063,-403.097119,-403.137122,9
80623,OC1C2CC(C2)C11CO1,2.1442,74.7,-0.2502,0.069,0.3192,0.160635,30.367,-422.988238,-422.980783,-422.979839,-423.019796,9
80624,OC1C2CC(O2)C11CC1,1.1927,74.57,-0.2361,0.0647,0.3007,0.160331,30.736,-422.981083,-422.973519,-422.972574,-423.012751,9
80625,OC1C2CC(O2)C11CN1,2.7081,70.86,-0.23,0.057,0.2869,0.149188,29.767,-439.021493,-439.014104,-439.013159,-439.053049,9
80626,OC1C2CC(O2)C11CO1,2.7174,67.13,-0.2375,0.0541,0.2916,0.136259,29.148,-458.903519,-458.896184,-458.89524,-458.935073,9
80627,CC1C(C#N)C2CN1C2,3.4097,78.92,-0.2447,0.031,0.2757,0.161746,30.437,-382.05454,-382.046812,-382.045868,-382.086598,9
80628,CC1C2CC(C2)C1C#C,0.7227,87.57,-0.2532,0.0563,0.3094,0.183625,33.364,-349.916568,-349.908337,-349.907393,-349.948894,9
80629,CC1C2CC(C2)C1C#N,4.1224,82.15,-0.3024,0.0372,0.3395,0.17344,31.236,-366.026026,-366.01816,-366.017216,-366.058193,9
80630,CC1C2CC(O2)C1C#C,1.8633,80.4,-0.2435,0.0502,0.2937,0.159354,32.029,-385.836837,-385.828791,-385.827846,-385.869092,9
80631,CC1C2CC(O2)C1C#N,4.9592,75.07,-0.2666,0.0301,0.2966,0.149146,29.9,-401.945337,-401.937664,-401.93672,-401.977418,9
80632,CC1C2CN(C2)C1C#N,4.7099,78.47,-0.2481,0.0211,0.2691,0.161758,30.401,-382.049657,-382.04195,-382.041006,-382.081652,9
80633,CN1C2CC(C2)C1C#N,4.652,79.59,-0.2287,0.0295,0.2582,0.161367,30.535,-382.054135,-382.046369,-382.045425,-382.086263,9
80634,NC1C2CC(N2)C1C#N,4.6829,75.49,-0.2375,0.0326,0.2701,0.151395,29.94,-398.109101,-398.101569,-398.100625,-398.140971,9
80635,NC1C2CN(C2)C1C#N,3.7252,74.93,-0.2316,0.0167,0.2483,0.150846,30.069,-398.095034,-398.087394,-398.08645,-398.126992,9
80636,OC1C2CC(C2)C1C#C,1.4382,80.72,-0.2564,0.0383,0.2947,0.159957,32.071,-385.8448,-385.836777,-385.835833,-385.877073,9
80637,OC1C2CC(C2)C1C#N,3.8744,75.39,-0.2809,0.0259,0.3068,0.14983,29.972,-401.952354,-401.944752,-401.943808,-401.984318,9
80638,OC1C2CC(N2)C1C#N,5.8366,71.87,-0.2565,0.033,0.2895,0.138885,28.827,-417.989736,-417.98245,-417.981506,-418.021475,9
80639,OC1C2CC(O2)C1C#C,2.0753,73.29,-0.2453,0.0442,0.2895,0.135923,30.64,-421.76416,-421.75641,-421.755465,-421.796288,9
80640,OC1C2CC(O2)C1C#N,5.1658,68.03,-0.2679,0.0248,0.2927,0.125807,28.388,-437.871472,-437.864168,-437.863224,-437.903318,9
80641,OC1C2CN(C2)C1C#N,4.1734,71.65,-0.2475,0.0112,0.2587,0.138091,29.167,-417.975584,-417.96812,-417.967175,-418.007401,9
80642,CC1C2CC(C2)C1C=O,3.0011,82.26,-0.2424,-0.0204,0.222,0.183733,32.169,-387.091818,-387.083579,-387.082635,-387.12496,9
80643,CC1C2CC(C2)N1C=O,4.1426,80.48,-0.2322,0.0351,0.2673,0.172859,31.121,-403.162966,-403.155022,-403.154078,-403.195518,9
80644,CC1C2CC(O2)C1C=O,3.138,75.01,-0.2426,-0.0232,0.2193,0.159552,30.823,-423.014128,-423.006095,-423.005151,-423.046976,9
80645,OC1C2CC(C2)C1C=O,3.034,74.68,-0.2567,-0.037,0.2197,0.160526,30.213,-423.022341,-423.014734,-423.01379,-423.054491,9
80646,OC1C2CC(O2)C1C=O,3.8006,67.38,-0.2577,-0.0404,0.2173,0.13596,29.074,-458.939594,-458.932035,-458.931091,-458.971948,9
80647,OC1C2CN(C2)C1C=O,2.2332,70.88,-0.239,-0.042,0.197,0.148975,29.378,-439.049875,-439.042472,-439.041528,-439.081659,9
80648,CC1=CC2CC(C2)C1O,1.4201,83.67,-0.2317,0.0149,0.2465,0.18418,33.088,-387.091961,-387.08379,-387.082846,-387.124116,9
80649,CC1=CC2CC(O2)C1O,2.0914,76.11,-0.2388,0.0018,0.2405,0.160473,31.248,-423.015176,-423.007371,-423.006427,-423.047111,9
80650,CC1C2CC(C2)C=C1C,0.2467,90.92,-0.221,0.026,0.247,0.207673,34.28,-351.164864,-351.156464,-351.15552,-351.197184,9
80651,CC1C2CC(O2)C=C1C,1.7555,83.38,-0.2272,0.0106,0.2378,0.183543,32.874,-387.087015,-387.078791,-387.077846,-387.119302,9
80652,CC1C2CC(C2)CC1=O,2.7139,81.32,-0.2336,-0.0154,0.2182,0.18411,32.062,-387.118426,-387.110417,-387.109472,-387.151053,9
80653,CC1C2CC(C2)NC1=O,3.6711,78.42,-0.2358,0.0288,0.2646,0.173477,31.564,-403.186191,-403.178342,-403.177398,-403.218341,9
80654,CC1C2CC(C2)OC1=N,3.0818,79.51,-0.2485,0.0251,0.2736,0.17326,31.063,-403.159715,-403.152038,-403.151094,-403.191737,9
80655,CC1C2CC(C2)OC1=O,4.2917,74.43,-0.2582,0.0098,0.268,0.161063,30.142,-423.062022,-423.054489,-423.053545,-423.093851,9
80656,CC1C2CC(CC1=O)O2,2.1278,74.0,-0.2415,-0.0193,0.2222,0.160149,30.628,-423.043794,-423.035996,-423.035052,-423.076146,9
80657,CC1N2CC(C2)NC1=O,3.4888,74.9,-0.2128,0.0229,0.2357,0.161603,30.873,-419.212281,-419.204538,-419.203594,-419.244318,9
80658,CC1N2CC(C2)OC1=N,2.6187,76.19,-0.2264,0.0193,0.2457,0.16145,30.297,-419.186459,-419.178925,-419.17798,-419.218286,9
80659,CC1N2CC(C2)OC1=O,3.3943,71.0,-0.2264,0.0034,0.2298,0.149273,29.377,-439.088211,-439.080831,-439.079887,-439.119852,9
80660,CN1C2CC(C2)CC1=O,3.7122,79.31,-0.2273,0.0322,0.2595,0.173331,31.045,-403.181671,-403.17373,-403.172786,-403.214146,9
80661,CN1C2CC(C2)NC1=O,4.0016,75.62,-0.2216,0.0583,0.2799,0.161897,30.867,-419.237499,-419.229527,-419.228582,-419.270174,9
80662,CN1C2CC(C2)OC1=O,5.044,72.0,-0.2356,0.0533,0.2889,0.149513,29.363,-439.114994,-439.107306,-439.106362,-439.147631,9
80663,CN1C2CN(C2)CC1=O,3.6171,75.5,-0.2137,0.026,0.2397,0.161613,30.229,-419.20631,-419.198495,-419.197551,-419.238696,9
80664,OC1C2CC(C2)CC1=O,2.88,74.31,-0.2484,-0.0279,0.2205,0.161103,30.224,-423.044831,-423.037383,-423.036438,-423.076649,9
80665,OC1C2CC(C2)NC1=O,3.6448,71.28,-0.2445,0.0132,0.2578,0.150515,29.654,-439.112242,-439.104941,-439.103997,-439.143827,9
80666,OC1C2CC(C2)OC1=N,2.7469,72.36,-0.2616,0.0122,0.2738,0.150035,29.442,-439.08661,-439.079346,-439.078401,-439.118283,9
80667,OC1C2CC(C2)OC1=O,3.5036,67.39,-0.2626,-0.0036,0.259,0.13778,28.558,-458.986609,-458.97947,-458.978526,-459.018143,9
80668,OC1C2CC(CC1=O)O2,2.1531,67.1,-0.2567,-0.0328,0.2239,0.137133,28.783,-458.969499,-458.96227,-458.961326,-459.00112,9
80669,OC1C2CN(C2)CC1=O,1.8307,70.88,-0.2198,-0.0358,0.1841,0.149399,29.411,-439.069862,-439.062538,-439.061594,-439.101599,9
80670,CC1C2CC(C12)N1CC1,0.8641,87.29,-0.2288,0.0886,0.3175,0.194645,33.658,-367.149047,-367.140408,-367.139464,-367.182433,9
80671,CC1C2CC(C3CC3)C12,0.1806,89.93,-0.2458,0.0863,0.3322,0.206696,34.669,-351.111258,-351.102461,-351.101517,-351.14482,9
80672,CC1C2CC(C3CN3)N12,1.3842,82.83,-0.2256,0.075,0.3006,0.183922,32.846,-383.188708,-383.180218,-383.179274,-383.222092,9
80673,CC1C2CC(C3CO3)C12,1.8298,82.12,-0.2443,0.0862,0.3305,0.182847,32.819,-387.034214,-387.025738,-387.024794,-387.067391,9
80674,CC1C2CC(C3CO3)N12,1.456,78.44,-0.2249,0.0818,0.3067,0.171045,32.08,-403.072214,-403.063859,-403.062915,-403.10519,9
80675,CC1C2OC(C3CC3)C12,1.5061,83.01,-0.2297,0.084,0.3137,0.182702,33.059,-387.032164,-387.023679,-387.022735,-387.065441,9
80676,CC1C2OC(C3CN3)C12,2.2529,78.46,-0.2387,0.0694,0.3081,0.171528,32.048,-403.069748,-403.061325,-403.060381,-403.103056,9
80677,CC1C2OC(C3CO3)C12,2.0103,75.39,-0.2379,0.0754,0.3133,0.158627,31.266,-422.951705,-422.943468,-422.942524,-422.984698,9
80678,OC1C2CC(C12)N1CC1,0.8725,79.87,-0.2283,0.0768,0.3051,0.171205,32.296,-403.074434,-403.066126,-403.065182,-403.107519,9
80679,OC1C2CC(C3CC3)C12,1.2923,82.49,-0.2436,0.0737,0.3173,0.183383,33.225,-387.038775,-387.030349,-387.029405,-387.071926,9
80680,OC1C2CC(C3CO3)C12,3.5259,74.38,-0.2309,0.0807,0.3116,0.159897,30.9,-422.964554,-422.95669,-422.955746,-422.997238,9
80681,OC1C2OC(C3CC3)C12,1.5954,75.32,-0.2324,0.065,0.2974,0.159361,31.464,-422.958536,-422.950499,-422.949555,-422.991371,9
80682,OC1C2OC(C3CN3)C12,2.876,71.03,-0.2398,0.0661,0.3059,0.148322,30.453,-438.996888,-438.989016,-438.988072,-439.029273,9
80683,OC1C2OC(C3CO3)C12,3.309,67.69,-0.2251,0.061,0.286,0.135757,29.24,-458.881433,-458.873933,-458.872989,-458.913492,9
80684,CC1C2C=C(CN12)C=O,3.3858,81.45,-0.2279,-0.0634,0.1645,0.147858,30.631,-401.944067,-401.936016,-401.935072,-401.976702,9
80685,CC1C2CC(C=O)=CC12,3.6234,84.94,-0.2416,-0.0534,0.1882,0.159604,31.562,-385.90951,-385.90126,-385.900316,-385.942378,9
80686,CC1C2CC(C=O)=CN12,3.1075,82.05,-0.2301,-0.0533,0.1768,0.147857,30.749,-401.948265,-401.940116,-401.939172,-401.981058,9
80687,CC1C2NC(C=O)=NC12,2.7786,76.35,-0.2261,-0.0663,0.1598,0.136095,30.774,-418.0156,-418.007292,-418.006348,-418.048641,9
80688,CC1C2OC(C=O)=NC12,4.0683,71.7,-0.2546,-0.0779,0.1767,0.123712,29.134,-437.883957,-437.87598,-437.875036,-437.91686,9
80689,CN1C2CC(C=O)=CC12,2.3322,81.36,-0.2351,-0.0634,0.1717,0.147789,30.61,-401.940417,-401.93237,-401.931426,-401.973033,9
80690,OC1C2CC(C=O)=CC12,3.2737,77.7,-0.2416,-0.0633,0.1783,0.135984,30.273,-421.832053,-421.824131,-421.823187,-421.864577,9
80691,OC1C2NC(C=O)=NC12,2.3983,68.67,-0.2275,-0.07,0.1575,0.112645,29.298,-453.937847,-453.929929,-453.928985,-453.970426,9
80692,OC1C2OC(C=O)=NC12,3.5924,64.64,-0.2576,-0.0786,0.179,0.10017,27.764,-473.804952,-473.797361,-473.796416,-473.837354,9
80693,CC12C(O)C1CC2C=O,4.2603,76.43,-0.2286,-0.0156,0.213,0.157463,33.998,-423.003518,-422.994332,-422.993387,-423.037709,9
80694,CC12C(O)C1CN2C=O,3.846,74.08,-0.2362,0.0178,0.254,0.146205,33.026,-439.067588,-439.058491,-439.057547,-439.10218,9
80695,CC12C(O)C1NC2C=O,4.1143,72.05,-0.2366,-0.0229,0.2137,0.145946,32.976,-439.038924,-439.030055,-439.029111,-439.072643,9
80696,CC12C(O)C1OC2C=O,4.1322,68.93,-0.2381,-0.0413,0.1968,0.133343,31.925,-458.917959,-458.909291,-458.908347,-458.951237,9
80697,CC1C2CC(C=O)C12C,2.4298,82.87,-0.2365,-0.0197,0.2167,0.180675,35.203,-387.077582,-387.068125,-387.06718,-387.111671,9
80698,CC1C2CC(C=O)C12O,1.5502,75.33,-0.2409,-0.0251,0.2157,0.157046,34.051,-423.001689,-422.992528,-422.991583,-423.035533,9
80699,CC1C2CN(C=O)C12C,4.239,81.18,-0.2297,0.0273,0.257,0.169994,34.136,-403.145651,-403.136418,-403.135474,-403.179653,9
80700,CC1C2NC(C=O)C12O,1.7643,71.89,-0.228,-0.0278,0.2002,0.145428,33.508,-439.035042,-439.025966,-439.025021,-439.068941,9
80701,CC1C2OC(C=O)C12C,3.8864,76.39,-0.2443,-0.0281,0.2162,0.156501,33.666,-422.991735,-422.982601,-422.981657,-423.025371,9
80702,CC1C2OC(C=O)C12O,3.4695,69.35,-0.2415,-0.0312,0.2104,0.132938,32.482,-458.913348,-458.904552,-458.903608,-458.946623,9
80703,CC1N2CC(C=O)C12C,1.2459,79.44,-0.2285,-0.0276,0.201,0.168967,34.444,-403.116909,-403.107526,-403.106582,-403.151078,9
80704,CN1C2CC(C=O)C12C,2.6376,79.71,-0.2359,-0.025,0.211,0.168644,34.384,-403.112857,-403.103565,-403.102621,-403.146846,9
80705,OC1C2CC(C=O)C12O,3.0032,68.34,-0.2383,-0.0158,0.2225,0.133507,32.681,-458.927568,-458.918747,-458.917803,-458.961139,9
80706,OC1C2NC(C=O)C12O,3.0469,64.91,-0.2414,-0.0261,0.2153,0.122285,31.79,-474.961282,-474.952745,-474.9518,-474.994621,9
80707,OC1C2OC(C=O)C12O,3.1649,62.02,-0.2399,-0.0478,0.1921,0.109809,30.691,-494.839242,-494.830932,-494.829988,-494.872125,9
80708,CC1C2CC(C=C2)C1=O,2.7639,78.79,-0.2214,-0.0173,0.2041,0.161378,29.996,-385.923003,-385.915607,-385.914662,-385.954524,9
80709,CC1C2NC(C=C2)C1=O,2.0563,75.22,-0.2148,-0.0226,0.1923,0.149948,29.321,-401.959029,-401.951711,-401.950767,-401.990555,9
80710,CC1C2OC(C=C2)C1=O,2.5357,71.25,-0.2266,-0.0287,0.1979,0.136986,28.719,-421.840041,-421.832786,-421.831842,-421.871559,9
80711,CN1C2CC(C=C2)C1=O,3.5052,75.62,-0.2303,-0.0117,0.2186,0.150339,28.944,-401.980428,-401.973119,-401.972175,-402.012025,9
80712,OC1C2CC(C=C2)C1=O,2.2784,71.61,-0.2306,-0.0272,0.2035,0.137985,28.541,-421.845906,-421.838877,-421.837933,-421.877081,9
80713,OC1C2NC(C=C2)C1=O,1.1298,68.22,-0.2244,-0.0319,0.1925,0.126499,27.884,-437.881859,-437.874901,-437.873956,-437.91305,9
80714,OC1C2OC(C=C2)C1=O,1.4512,64.23,-0.2362,-0.0376,0.1986,0.113551,27.287,-457.76206,-457.755154,-457.75421,-457.793255,9
80715,CC1C2C(CC#N)CN12,3.7458,79.32,-0.2412,0.0297,0.2709,0.15996,32.253,-382.036883,-382.028239,-382.027294,-382.070725,9
80716,CC1C2CC(CC#C)C12,0.947,88.21,-0.2459,0.0578,0.3038,0.181758,35.26,-349.891512,-349.882379,-349.881435,-349.925473,9
80717,CC1C2CC(CC#N)C12,4.3174,83.08,-0.2657,0.0376,0.3033,0.17159,33.115,-366.000798,-365.99205,-365.991106,-366.034585,9
80718,CC1C2CC(CC#N)N12,5.3732,79.38,-0.2386,0.0331,0.2717,0.159851,32.298,-382.035796,-382.027229,-382.026285,-382.069423,9
80719,CC1C2CN(CC#N)C12,4.6497,80.37,-0.2249,0.0242,0.2491,0.159272,32.395,-382.029897,-382.021188,-382.020244,-382.063823,9
80720,CC1C2OC(CC#C)C12,1.3797,80.64,-0.2388,0.049,0.2879,0.157673,33.642,-385.811285,-385.802449,-385.801504,-385.845044,9
80721,CC1C2OC(CC#N)C12,3.3749,75.69,-0.2537,0.0279,0.2816,0.14741,31.547,-401.919267,-401.910801,-401.909857,-401.95288,9
80722,CN1C2CC(CC#N)C12,3.1158,79.85,-0.2448,0.0334,0.2782,0.159586,32.231,-382.033003,-382.024389,-382.023444,-382.066778,9
80723,OC1C2CC(CC#C)C12,1.8343,80.93,-0.2446,0.0538,0.2984,0.158386,33.82,-385.819052,-385.810287,-385.809342,-385.852587,9
80724,OC1C2CC(CC#N)C12,5.0592,75.74,-0.2645,0.0399,0.3044,0.148139,31.72,-401.929897,-401.921493,-401.920549,-401.963268,9
80725,OC1C2CN(CC#C)C12,1.2964,77.32,-0.2086,0.0295,0.2381,0.14612,33.067,-401.849035,-401.840358,-401.839414,-401.882568,9
80726,OC1C2CN(CC#N)C12,5.3588,73.03,-0.2285,0.0257,0.2542,0.136015,30.901,-417.957358,-417.94907,-417.948125,-417.990704,9
80727,OC1C2NC(CC#N)C12,4.5076,71.89,-0.241,0.0311,0.2721,0.137068,30.518,-417.965922,-417.957925,-417.956981,-417.998933,9
80728,OC1C2OC(CC#C)C12,1.5183,73.01,-0.2405,0.0452,0.2857,0.134306,32.09,-421.736932,-421.728521,-421.727577,-421.770241,9
80729,OC1C2OC(CC#N)C12,3.7917,68.1,-0.2568,0.0248,0.2817,0.123911,30.114,-437.844704,-437.8366,-437.835656,-437.877925,9
80730,CC1C2CC(CC12)C#C,0.8611,88.51,-0.2552,0.0548,0.31,0.182996,34.536,-349.924172,-349.915168,-349.914224,-349.957999,9
80731,CC1C2CC(CC12)C#N,4.3526,82.95,-0.28,0.0359,0.3159,0.172856,32.37,-366.033371,-366.024742,-366.023797,-366.067045,9
80732,CC1C2CC(CN12)C#N,4.271,79.64,-0.2397,0.0297,0.2694,0.160862,31.587,-382.069755,-382.061267,-382.060322,-382.103365,9
80733,CC1C2CC(NC12)C#N,3.1001,79.35,-0.2314,0.0276,0.259,0.161151,31.812,-382.070137,-382.061775,-382.060831,-382.103257,9
80734,CC1C2CC(OC12)C#C,1.5119,80.72,-0.2417,0.0357,0.2775,0.158814,32.748,-385.841323,-385.83279,-385.831846,-385.874569,9
80735,CC1C2CC(OC12)C#N,4.1495,75.44,-0.2626,0.0159,0.2786,0.14844,30.742,-401.948373,-401.940157,-401.939212,-401.981522,9
80736,CC1C2OC(OC12)C#C,1.242,73.67,-0.248,0.0273,0.2752,0.134372,31.267,-421.761011,-421.752652,-421.751708,-421.794187,9
80737,CC1C2OC(OC12)C#N,3.788,68.51,-0.2722,0.0081,0.2803,0.123978,29.316,-437.865781,-437.857764,-437.85682,-437.89875,9
80738,CN1C2CC(CC12)C#N,3.1898,79.67,-0.2364,0.0299,0.2663,0.160659,31.556,-382.066286,-382.057745,-382.0568,-382.100005,9
80739,OC1C2CC(CC12)C#C,1.8403,80.91,-0.2522,0.057,0.3091,0.159702,33.055,-385.851155,-385.842726,-385.841781,-385.88396,9
80740,OC1C2CC(CC12)C#N,4.3983,74.79,-0.2656,0.0352,0.3007,0.149532,30.676,-401.957091,-401.949101,-401.948157,-401.989947,9
80741,OC1C2CC(NC12)C#N,1.5517,71.55,-0.2427,0.0181,0.2607,0.138232,29.739,-417.996576,-417.988907,-417.987963,-418.028928,9
80742,OC1C2CC(OC12)C#C,1.5889,72.94,-0.2421,0.026,0.2681,0.135639,31.029,-421.765977,-421.757998,-421.757054,-421.798604,9
80743,OC1C2CC(OC12)C#N,2.5092,67.77,-0.2611,0.0063,0.2675,0.125138,29.172,-437.872066,-437.864344,-437.8634,-437.904641,9
80744,OC1C2OC(OC12)C#C,2.1786,66.0,-0.2382,0.0181,0.2563,0.111099,29.658,-457.680335,-457.672518,-457.671574,-457.712826,9
80745,OC1C2OC(OC12)C#N,2.2244,60.97,-0.2586,-0.0016,0.257,0.100547,27.826,-473.783925,-473.776383,-473.775438,-473.816316,9
80746,CC1C2CC(CC12)C=O,2.9742,82.51,-0.2463,-0.0181,0.2282,0.183,33.141,-387.102704,-387.093756,-387.092812,-387.137276,9
80747,CC1C2CC(CN12)C=O,2.3841,79.61,-0.2298,-0.0241,0.2057,0.171167,32.399,-403.140407,-403.13166,-403.130715,-403.174412,9
80748,CC1C2CC(OC12)C=O,2.9932,75.17,-0.2343,-0.0234,0.2109,0.158766,31.445,-423.020513,-423.012088,-423.011144,-423.053942,9
80749,CC1C2CN(CC12)C=O,4.1271,79.75,-0.2356,0.0267,0.2623,0.172599,31.909,-403.175087,-403.166565,-403.16562,-403.208573,9
80750,CC1C2OC(OC12)C=O,3.5224,69.01,-0.2376,-0.037,0.2006,0.13415,30.412,-458.940314,-458.931828,-458.930884,-458.974239,9
80751,CN1C2CC(CC12)C=O,1.6881,79.77,-0.226,-0.0233,0.2027,0.170941,32.35,-403.136742,-403.127944,-403.127,-403.170921,9
80752,CN1C2CN(CC12)C=O,3.0823,76.58,-0.2312,0.0218,0.253,0.160535,31.057,-419.207472,-419.199076,-419.198131,-419.240918,9
80753,OC1C2CC(CC12)C=O,3.7045,75.69,-0.2422,-0.0161,0.2261,0.159638,31.764,-423.029545,-423.021132,-423.020188,-423.062991,9
80754,OC1C2CC(OC12)C=O,1.8421,67.44,-0.2425,-0.0299,0.2126,0.135567,29.804,-458.944915,-458.937024,-458.936079,-458.97769,9
80755,OC1C2CN(CC12)C=O,3.67,72.43,-0.247,0.0134,0.2604,0.149045,30.57,-439.09708,-439.088962,-439.088018,-439.130006,9
80756,OC1C2OC(OC12)C=O,2.8484,61.5,-0.2445,-0.0452,0.1993,0.110797,28.874,-494.858892,-494.850936,-494.849991,-494.892125,9
80757,CC1C2C(CC=O)CN12,2.183,79.57,-0.233,-0.0258,0.2072,0.169949,33.202,-403.106132,-403.097063,-403.096119,-403.141002,9
80758,CC1C2C(CN12)NC=O,1.9984,77.71,-0.233,0.0257,0.2587,0.159601,32.377,-419.182784,-419.17401,-419.173066,-419.217084,9
80759,CC1C2C(CN12)OC=N,4.3612,79.08,-0.2345,0.0213,0.2557,0.158596,32.405,-419.14987,-419.14092,-419.139976,-419.185757,9
80760,CC1C2C(CN12)OC=O,4.4287,74.3,-0.2434,0.0031,0.2465,0.146506,31.36,-439.053455,-439.044795,-439.043851,-439.087767,9
80761,CC1C2CC(CC=O)C12,2.9239,83.28,-0.2443,-0.0186,0.2257,0.181636,34.029,-387.069133,-387.05999,-387.059046,-387.103876,9
80762,CC1C2CC(CC=O)N12,3.3151,78.95,-0.2304,-0.0197,0.2107,0.170159,33.114,-403.106587,-403.097686,-403.096742,-403.14096,9
80763,CC1C2CC(NC=O)C12,3.8755,81.13,-0.2464,0.0314,0.2778,0.17164,33.15,-403.14643,-403.137601,-403.136657,-403.180695,9
80764,CC1C2CC(OC=N)C12,3.3821,82.28,-0.2555,0.0259,0.2813,0.170768,33.122,-403.116788,-403.10784,-403.106896,-403.151276,9
80765,CC1C2CC(OC=O)C12,4.1358,77.61,-0.2685,0.0112,0.2797,0.158651,32.076,-423.02046,-423.011752,-423.010807,-423.054646,9
80766,CC1C2CN(CC=O)C12,3.1467,80.44,-0.2155,-0.0219,0.1936,0.169262,33.412,-403.102683,-403.093571,-403.092627,-403.137385,9
80767,CC1C2OC(CC=O)C12,3.9576,76.18,-0.244,-0.0211,0.223,0.157388,32.508,-422.988469,-422.979622,-422.978678,-423.022857,9
80768,CN1C2CC(CC=O)C12,1.981,80.21,-0.2363,-0.0224,0.2139,0.169623,33.151,-403.102005,-403.092999,-403.092055,-403.136698,9
80769,CN1C2CC(NC=O)C12,3.0731,77.94,-0.2382,0.0265,0.2647,0.159683,32.246,-419.178295,-419.169629,-419.168685,-419.212493,9
80770,OC1C2CC(CC=O)C12,3.438,74.86,-0.2313,-0.0428,0.1885,0.159116,31.903,-422.99328,-422.984894,-422.98395,-423.026498,9
80771,OC1C2CC(NC=O)C12,4.8637,73.82,-0.2417,0.0377,0.2793,0.148395,31.517,-439.076869,-439.068506,-439.067562,-439.110377,9
80772,OC1C2CC(OC=N)C12,4.1722,74.41,-0.2516,0.0147,0.2663,0.147377,31.663,-439.044302,-439.03579,-439.034846,-439.078167,9
80773,OC1C2CC(OC=O)C12,4.2613,69.94,-0.2602,0.0005,0.2607,0.135051,30.783,-458.947129,-458.93871,-458.937766,-458.981118,9
80774,OC1C2CN(CC=O)C12,4.0982,73.11,-0.2191,-0.0185,0.2006,0.145891,31.964,-439.028905,-439.020192,-439.019248,-439.063057,9
80775,OC1C2OC(CC=O)C12,4.0244,68.5,-0.2461,-0.0253,0.2207,0.134039,30.917,-458.913972,-458.905572,-458.904628,-458.947924,9
80776,CC1C2CC1(C#C)C2=O,3.0958,81.09,-0.2365,0.0046,0.2411,0.134482,32.213,-384.625792,-384.617385,-384.61644,-384.658596,9
80777,CC1C2CC1(C#N)C2=O,5.1736,75.45,-0.264,-0.0146,0.2494,0.124272,30.095,-400.730625,-400.722583,-400.721639,-400.76325,9
80778,CC1C2NC1(C#C)C2=O,1.8767,78.19,-0.2444,-0.0056,0.2388,0.122868,31.472,-400.661215,-400.652917,-400.651973,-400.693928,9
80779,CC1C2NC1(C#N)C2=O,4.3208,72.63,-0.2726,-0.0263,0.2463,0.112529,29.424,-416.763873,-416.755933,-416.754988,-416.796404,9
80780,CC1C2OC1(C#C)C2=O,2.8975,74.26,-0.2524,-0.0218,0.2306,0.109523,31.107,-420.533454,-420.525164,-420.52422,-420.566202,9
80781,CC1C2OC1(C#N)C2=O,4.7799,68.71,-0.2819,-0.0438,0.2381,0.099098,29.105,-436.634062,-436.626112,-436.625168,-436.666649,9
80782,CN1C2CC1(C#C)C2=O,1.813,78.43,-0.2442,-0.004,0.2402,0.122075,31.625,-400.655355,-400.646994,-400.64605,-400.688091,9
80783,CN1C2CC1(C#N)C2=O,4.2159,72.82,-0.2712,-0.0245,0.2466,0.111748,29.584,-416.758094,-416.750089,-416.749145,-416.790648,9
80784,OC1C2CC1(C#C)C2=O,3.0047,73.78,-0.2374,-0.004,0.2334,0.110921,30.932,-420.550173,-420.542103,-420.541158,-420.582595,9
80785,OC1C2CC1(C#N)C2=O,5.802,68.24,-0.2649,-0.0234,0.2415,0.100639,28.845,-436.654608,-436.646884,-436.64594,-436.686873,9
80786,OC1C2NC1(C#C)C2=O,1.3943,71.02,-0.2446,-0.0209,0.2237,0.099645,29.802,-436.587378,-436.579593,-436.578649,-436.619617,9
80787,OC1C2NC1(C#N)C2=O,4.0712,65.53,-0.2724,-0.0419,0.2305,0.089311,27.73,-452.689036,-452.681613,-452.680669,-452.721093,9
80788,OC1C2OC1(C#C)C2=O,1.4471,67.24,-0.2532,-0.039,0.2141,0.086246,29.478,-456.457376,-456.449564,-456.44862,-456.489702,9
80789,OC1C2OC1(C#N)C2=O,3.9439,61.74,-0.2821,-0.061,0.2211,0.075837,27.447,-472.556791,-472.549336,-472.548392,-472.588932,9
80790,CC1C2CC1(C#C)C2C,0.6583,90.77,-0.2521,0.0461,0.2982,0.181458,35.821,-349.87885,-349.869676,-349.868732,-349.912239,9
80791,CC1C2CC1(C#C)C2O,1.6772,83.36,-0.2432,0.0413,0.2844,0.157792,34.648,-385.806117,-385.79723,-385.796285,-385.839203,9
80792,CC1C2CC1(C#C)N2C,1.0864,87.86,-0.2162,0.03,0.2462,0.169057,35.238,-365.902762,-365.893705,-365.892761,-365.935986,9
80793,CC1C2CC1(C#N)C2C,4.2387,84.99,-0.2985,0.0264,0.3249,0.171324,33.679,-365.986518,-365.97772,-365.976776,-366.019709,9
80794,CC1C2CC1(C#N)C2O,5.2228,77.76,-0.2806,0.0267,0.3073,0.147686,32.478,-401.913632,-401.905095,-401.904151,-401.946543,9
80795,CC1C2CC1(C#N)N2C,4.1825,82.1,-0.2359,0.0091,0.245,0.158859,33.162,-382.008303,-381.999595,-381.99865,-382.041372,9
80796,CC1C2NC1(C#C)C2O,1.7757,80.26,-0.2391,0.025,0.2641,0.146349,33.742,-401.843753,-401.835044,-401.8341,-401.876666,9
80797,CC1C2NC1(C#N)C2C,4.3982,81.61,-0.2565,0.0096,0.2661,0.15953,33.06,-382.020065,-382.011361,-382.010417,-382.053168,9
80798,CC1C2NC1(C#N)C2N,5.4088,78.22,-0.2484,0.0116,0.26,0.148515,32.827,-398.065595,-398.05694,-398.055995,-398.098668,9
80799,CC1C2NC1(C#N)C2O,3.5047,74.72,-0.262,0.0051,0.267,0.136114,31.642,-417.94905,-417.940727,-417.939783,-417.981741,9
80800,CC1C2OC1(C#C)C2C,2.0259,83.28,-0.239,0.0158,0.2548,0.156675,34.699,-385.792933,-385.783926,-385.782982,-385.826155,9
80801,CC1C2OC1(C#C)C2O,1.7811,76.24,-0.2412,0.0111,0.2523,0.133206,33.36,-421.720772,-421.712089,-421.711145,-421.753677,9
80802,CC1C2OC1(C#N)C2C,4.5879,77.62,-0.2622,-0.0057,0.2564,0.146287,32.704,-401.896749,-401.888072,-401.887128,-401.929832,9
80803,CC1C2OC1(C#N)C2N,5.5862,74.28,-0.2544,-0.0037,0.2508,0.135231,32.503,-417.941787,-417.933155,-417.932211,-417.974837,9
80804,CC1C2OC1(C#N)C2O,3.5758,70.74,-0.2655,-0.0099,0.2556,0.122854,31.321,-437.824359,-437.816037,-437.815093,-437.857074,9
80805,CC1N2CC1(C#C)C2C,1.1957,86.71,-0.2349,0.0377,0.2726,0.169718,35.105,-365.904828,-365.895689,-365.894745,-365.938349,9
80806,CC1N2CC1(C#N)C2C,2.5145,81.14,-0.2529,0.0173,0.2702,0.159438,33.074,-382.011348,-382.002555,-382.001611,-382.044692,9
80807,CN1C2CC1(C#C)C2O,1.8534,80.61,-0.2047,0.0281,0.2328,0.14539,34.102,-401.826516,-401.817647,-401.816703,-401.859639,9
80808,CN1C2CC1(C#N)C2N,3.2526,78.47,-0.2284,0.0072,0.2356,0.147972,32.882,-398.04838,-398.039664,-398.03872,-398.081774,9
80809,CN1C2CC1(C#N)C2O,3.6627,75.04,-0.2245,0.0079,0.2324,0.135177,32.003,-417.931898,-417.923404,-417.92246,-417.964819,9
80810,NC1C2CC1(C#N)C2O,4.4056,74.69,-0.2435,0.0248,0.2683,0.136907,32.11,-417.960419,-417.952102,-417.951158,-417.993007,9
80811,NC1C2NC1(C#N)C2N,3.9485,75.27,-0.2386,0.0085,0.2471,0.138112,31.931,-414.115766,-414.10747,-414.106526,-414.148439,9
80812,NC1C2NC1(C#N)C2O,2.6994,71.82,-0.2433,0.0038,0.2471,0.125551,31.067,-433.997471,-433.989411,-433.988467,-434.029866,9
80813,NC1C2OC1(C#N)C2N,4.6008,71.29,-0.2499,-0.006,0.2438,0.124806,31.832,-433.989459,-433.981111,-433.980167,-434.022194,9
80814,NC1C2OC1(C#N)C2O,2.6556,67.87,-0.2492,-0.0121,0.2371,0.112312,30.725,-453.871809,-453.863746,-453.862802,-453.904243,9
80815,OC1C2CC1(C#C)C2O,2.5294,76.15,-0.2464,0.048,0.2944,0.134196,33.489,-421.73285,-421.724131,-421.723187,-421.765812,9
80816,OC1C2CC1(C#N)C2O,4.4013,70.66,-0.2745,0.0234,0.2979,0.124374,31.084,-437.841628,-437.833494,-437.83255,-437.874093,9
80817,OC1C2NC1(C#C)C2O,2.9389,72.99,-0.2457,0.0183,0.264,0.123328,31.93,-437.773455,-437.765293,-437.764349,-437.805879,9
80818,OC1C2NC1(C#N)C2O,4.1576,67.53,-0.2726,-0.0021,0.2705,0.113082,29.815,-453.877862,-453.87009,-453.869146,-453.910065,9
80819,OC1C2OC1(C#C)C2O,2.2502,69.14,-0.2497,0.0021,0.2518,0.110203,31.547,-457.648528,-457.640373,-457.639429,-457.680974,9
80820,OC1C2OC1(C#N)C2O,3.7823,63.97,-0.2634,-0.0117,0.2517,0.099195,30.15,-473.744615,-473.736507,-473.735563,-473.777182,9
80821,CC12CC(CC1=O)C2O,4.1484,75.04,-0.2285,-0.0004,0.2281,0.159174,32.618,-423.042539,-423.034188,-423.033244,-423.075005,9
80822,CC12CC(NC1=O)C2O,4.7867,71.55,-0.233,0.0226,0.2556,0.148012,32.097,-439.09942,-439.091164,-439.09022,-439.131752,9
80823,CC12CC(OC1=N)C2O,2.3533,72.47,-0.2544,0.022,0.2764,0.148311,31.449,-439.084038,-439.076069,-439.075125,-439.116081,9
80824,CC12CC(OC1=O)C2O,3.525,67.34,-0.263,0.0038,0.2668,0.136123,30.477,-458.985321,-458.97748,-458.976536,-459.017356,9
80825,CC12NC(CC1=O)C2O,4.6017,71.67,-0.2268,-0.0069,0.2198,0.147455,32.057,-439.077694,-439.069393,-439.068449,-439.110183,9
80826,CC12OC(CC1=O)C2O,2.9545,67.67,-0.2274,-0.0163,0.2111,0.134556,31.503,-458.960704,-458.952412,-458.951468,-458.993297,9
80827,CC1C2CC(=O)C1(C)O2,2.8152,74.59,-0.2275,-0.0162,0.2112,0.158151,32.721,-423.034234,-423.025695,-423.024751,-423.067052,9
80828,CC1C2CC1(C)C(=N)O2,2.9845,80.08,-0.251,0.035,0.286,0.171645,32.918,-403.153132,-403.144802,-403.143858,-403.185478,9
80829,CC1C2CC1(C)C(=O)C2,3.0042,82.35,-0.2287,-0.0019,0.2268,0.182763,33.839,-387.113106,-387.104526,-387.103581,-387.14574,9
80830,CC1C2CC1(C)C(=O)N2,3.6178,78.72,-0.2347,0.0244,0.2592,0.17151,33.436,-403.170673,-403.162171,-403.161227,-403.203168,9
80831,CC1C2CC1(C)C(=O)O2,4.4193,74.72,-0.2567,0.0171,0.2739,0.159484,31.957,-423.054793,-423.046579,-423.045635,-423.087131,9
80832,CC1C2CC1(N)C(=O)O2,4.202,71.29,-0.2453,0.0141,0.2594,0.148546,31.646,-439.100533,-439.092391,-439.091446,-439.132842,9
80833,CC1C2CC1(O)C(=N)O2,2.1955,73.05,-0.2589,0.0258,0.2847,0.148353,31.415,-439.081974,-439.074079,-439.073135,-439.113915,9
80834,CC1C2CC1(O)C(=O)C2,2.5772,75.44,-0.2448,-0.0149,0.2298,0.159626,32.17,-423.042619,-423.03455,-423.033605,-423.074737,9
80835,CC1C2CC1(O)C(=O)N2,3.353,71.73,-0.2492,0.0159,0.2652,0.148311,31.87,-439.10001,-439.091988,-439.091044,-439.132002,9
80836,CC1C2CC1(O)C(=O)O2,3.2857,67.79,-0.2698,0.007,0.2768,0.136185,30.447,-458.982073,-458.974293,-458.973349,-459.013989,9
80837,CC1N2CC1(C)C(=O)C2,2.1459,78.62,-0.2144,-0.0096,0.2048,0.171167,33.011,-403.140231,-403.131766,-403.130822,-403.172825,9
80838,CC1N2CC1(O)C(=O)C2,1.1478,71.98,-0.2281,-0.023,0.2051,0.148097,31.257,-439.069556,-439.061655,-439.060711,-439.101551,9
80839,CN1C2CC1(C)C(=O)C2,3.2466,79.11,-0.2141,-0.0063,0.2079,0.170403,33.345,-403.139716,-403.131188,-403.130244,-403.172322,9
80840,NC12CC(OC1=O)C2O,3.1469,63.82,-0.2432,0.0011,0.2442,0.125215,30.144,-475.030115,-475.022366,-475.021422,-475.062108,9
80841,OC1C2CC1(O)C(=N)O2,0.745,65.69,-0.26,0.0187,0.2787,0.124808,30.099,-475.00687,-474.999299,-474.998355,-475.038479,9
80842,OC1C2CC1(O)C(=O)C2,1.1906,68.18,-0.2481,-0.0216,0.2266,0.136109,30.842,-458.968169,-458.960432,-458.959487,-458.999965,9
80843,OC1C2CC1(O)C(=O)N2,2.04,64.43,-0.2541,0.0126,0.2666,0.124708,30.682,-475.026105,-475.018322,-475.017378,-475.057885,9
80844,OC1C2CC1(O)C(=O)O2,2.2554,60.6,-0.2693,-0.0002,0.2691,0.112619,29.153,-494.906684,-494.899213,-494.898269,-494.938289,9
80845,CC1=CC2CC1(C)C2O,1.6344,83.51,-0.2235,0.0122,0.2357,0.182259,34.772,-387.074148,-387.065456,-387.064512,-387.106701,9
80846,CC1=CC2CC1(O)C2O,1.3392,76.12,-0.2294,0.0085,0.2379,0.158552,33.669,-423.000474,-422.991946,-422.991002,-423.033008,9
80847,CC1=CC2NC1(C)C2O,0.8796,79.9,-0.2267,0.0068,0.2334,0.170689,34.09,-403.11087,-403.102243,-403.101299,-403.143465,9
80848,CC1=CC2OC1(C)C2O,2.0202,75.87,-0.2368,-0.002,0.2349,0.15784,33.536,-422.994733,-422.986172,-422.985228,-423.027306,9
80849,CC1C2CC1(C)C(C)=C2,0.3802,91.12,-0.2096,0.028,0.2376,0.20523,36.541,-351.140516,-351.131309,-351.130365,-351.173547,9
80850,CC1C2CC1(O)C(C)=C2,1.1148,83.94,-0.2153,0.0235,0.2389,0.18156,35.459,-387.067655,-387.058591,-387.057647,-387.100686,9
80851,CC1C2OC1(C)C(C)=C2,1.8276,83.44,-0.2215,0.0139,0.2353,0.180867,35.293,-387.064012,-387.054991,-387.054047,-387.096921,9
80852,NC1=NC2CC1(O)C2O,2.8202,68.49,-0.2243,0.0237,0.248,0.13683,32.243,-455.121882,-455.11381,-455.112866,-455.153831,9
80853,CC12CC(CC1O)C2O,1.7046,77.81,-0.2541,0.0759,0.33,0.182817,35.031,-424.220209,-424.211399,-424.210455,-424.252808,9
80854,CC12OC(CC1O)C2O,2.8756,70.41,-0.2421,0.0608,0.3029,0.158943,33.267,-460.146549,-460.13812,-460.137175,-460.178956,9
80855,CC1C2CC(C)C1(C)O2,1.6521,84.38,-0.2367,0.0794,0.3161,0.205746,36.178,-388.286739,-388.277632,-388.276688,-388.31964,9
80856,CC1C2CC(O)C1(C)O2,1.6474,77.52,-0.2393,0.0673,0.3066,0.182037,35.027,-424.214661,-424.205749,-424.204804,-424.247406,9
80857,CC1C2CC1(C)C(C)C2,0.0954,91.99,-0.2719,0.0852,0.3571,0.229959,37.379,-352.362946,-352.353715,-352.35277,-352.395836,9
80858,CC1C2CC1(C)C(C)O2,1.6583,84.99,-0.2304,0.0805,0.3109,0.205569,36.16,-388.283838,-388.274747,-388.273803,-388.316705,9
80859,CC1C2CC1(C)C(O)C2,1.1667,85.07,-0.2563,0.0809,0.3372,0.206342,36.231,-388.289907,-388.280863,-388.279919,-388.322693,9
80860,CC1C2CC1(O)C(C)C2,1.2074,84.75,-0.2477,0.0725,0.3202,0.20622,36.332,-388.290511,-388.281416,-388.280472,-388.323388,9
80861,CC1C2CC1(O)C(C)O2,1.2881,77.86,-0.2357,0.0616,0.2973,0.181856,35.074,-424.208855,-424.199933,-424.198988,-424.241667,9
80862,CC1C2CC1(O)C(O)C2,2.1652,77.7,-0.2438,0.068,0.3117,0.1831,34.798,-424.218622,-424.209959,-424.209015,-424.251113,9
80863,CC1CC2CC1(C)C2O,1.4648,84.35,-0.247,0.0678,0.3148,0.206627,36.111,-388.293274,-388.284314,-388.28337,-388.325946,9
80864,CC1CC2CC1(O)C2O,1.2372,77.06,-0.2387,0.068,0.3067,0.183036,34.968,-424.220056,-424.211334,-424.21039,-424.25254,9
80865,CC1CC2OC1(C)C2O,1.7334,77.61,-0.2422,0.0684,0.3106,0.182126,34.897,-424.219184,-424.21032,-424.209376,-424.251908,9
80866,CC1N2CC1(O)C(O)C2,2.4365,74.1,-0.2181,0.0608,0.2788,0.171528,33.94,-440.246848,-440.238298,-440.237354,-440.279337,9
80867,CC1OC2CC1(C)C2O,1.5282,77.42,-0.241,0.0825,0.3235,0.182651,34.413,-424.217169,-424.208576,-424.207632,-424.249586,9
80868,CC1OC2CC1(O)C2O,2.4037,70.16,-0.2452,0.0601,0.3053,0.158921,33.336,-460.140004,-460.131654,-460.13071,-460.172194,9
80869,OC1C2CC1(O)C(O)C2,2.945,70.19,-0.2476,0.0618,0.3094,0.159836,33.25,-460.144983,-460.136753,-460.135809,-460.177046,9
80870,CC12CC(C1O)N1CC21,1.3325,77.88,-0.221,0.0696,0.2905,0.172022,32.258,-403.086018,-403.078196,-403.077252,-403.117568,9
80871,CC12CC(C3CC13)C2O,1.4388,80.93,-0.2442,0.0759,0.3201,0.184351,32.623,-387.057105,-387.049384,-387.04844,-387.088539,9
80872,CC12CC(C3CN13)C2O,2.0227,77.68,-0.2371,0.0878,0.325,0.172583,31.668,-403.098978,-403.091433,-403.090489,-403.130284,9
80873,CC12CC(C3NC13)C2O,1.6463,77.76,-0.2209,0.0757,0.2966,0.172348,32.217,-403.095999,-403.088164,-403.08722,-403.127632,9
80874,CC12CC(C3OC13)C2O,2.6406,73.59,-0.2468,0.0687,0.3156,0.15951100000000001,31.509,-422.979813,-422.972063,-422.971118,-423.011423,9
80875,CC12NC(C3NC13)C2O,2.8894,74.76,-0.2122,0.0698,0.282,0.160486,31.624,-419.128181,-419.120387,-419.119443,-419.15985,9
80876,CC12NC(C3OC13)C2O,3.8036,70.55,-0.2332,0.0624,0.2956,0.147712,30.871,-439.011585,-439.003898,-439.002954,-439.043201,9
80877,CC12OC(C3CC13)C2O,1.755,74.18,-0.2501,0.0673,0.3174,0.159397,31.699,-422.983953,-422.97613,-422.975186,-423.015651,9
80878,CC12OC(C3NC13)C2O,2.9657,70.74,-0.2247,0.0609,0.2856,0.147723,30.987,-439.015435,-439.007686,-439.006742,-439.047146,9
80879,CC12OC(C3OC13)C2O,3.5044,66.64,-0.2429,0.0526,0.2955,0.134865,30.263,-458.897796,-458.890113,-458.889169,-458.929521,9
80880,CC1C2CC1(C)C1CC21,0.1211,88.59,-0.2459,0.0926,0.3386,0.207432,34.209,-351.123617,-351.115469,-351.114525,-351.155417,9
80881,CC1C2CC1(C)C1CN21,1.6353,85.18,-0.2222,0.0852,0.3074,0.195632,33.396,-367.161093,-367.153019,-367.152075,-367.192913,9
80882,CC1C2CC1(C)C1NC21,1.3805,85.14,-0.221,0.0891,0.3101,0.195906,33.415,-367.165703,-367.157686,-367.156742,-367.197431,9
80883,CC1C2CC1(C)C1OC21,1.7681,80.86,-0.2487,0.0842,0.3329,0.183126,32.686,-387.050029,-387.042093,-387.041149,-387.081741,9
80884,CC1C2CC1(C)N1CC21,1.3974,85.32,-0.2223,0.0915,0.3138,0.195475,33.487,-367.163127,-367.155043,-367.154099,-367.194939,9
80885,CC1C2CC1(O)C1CC21,1.3435,81.08,-0.2417,0.0714,0.313,0.183945,32.979,-387.050339,-387.042474,-387.04153,-387.081931,9
80886,CC1C2CC1(O)C1CN21,2.0925,77.78,-0.2243,0.0645,0.2889,0.172073,32.201,-403.086714,-403.078919,-403.077974,-403.118321,9
80887,CC1C2CC1(O)C1NC21,1.5429,77.64,-0.2241,0.0702,0.2944,0.17234,32.22,-403.092169,-403.084425,-403.083481,-403.123692,9
80888,CC1C2CC1(O)C1OC21,2.4149,73.57,-0.2469,0.0679,0.3148,0.159359,31.63,-422.974722,-422.966954,-422.96601,-423.006372,9
80889,CC1C2OC1(C)C1CC21,1.5343,81.01,-0.2374,0.0956,0.333,0.183114,32.954,-387.049375,-387.041419,-387.040475,-387.081036,9
80890,CC1C2OC1(C)C1NC21,1.366,77.65,-0.2306,0.0819,0.3125,0.171516,32.185,-403.08996,-403.082121,-403.081177,-403.121569,9
80891,CC1C2OC1(C)C1OC21,0.4547,73.4,-0.2369,0.0724,0.3093,0.158705,31.474,-422.97221,-422.964451,-422.963507,-423.003804,9
80892,CN1C2CC1(C)C1OC21,1.5529,77.98,-0.2039,0.0837,0.2875,0.170683,32.13,-403.081467,-403.073442,-403.072498,-403.113532,9
80893,OC1C2CC1(O)C1CC21,2.2097,73.76,-0.2441,0.0657,0.3098,0.160479,31.672,-422.977351,-422.969807,-422.968863,-423.00862,9
80894,OC1C2CC1(O)C1CN21,2.367,70.43,-0.2243,0.0572,0.2816,0.148622,30.898,-439.012431,-439.00497,-439.004026,-439.043678,9
80895,OC1C2CC1(O)C1NC21,1.8918,70.24,-0.2274,0.0647,0.2921,0.148973,30.908,-439.019074,-439.011653,-439.010708,-439.050281,9
80896,OC1C2CC1(O)C1OC21,2.3935,66.09,-0.2545,0.06,0.3145,0.136176,30.166,-458.902506,-458.89518,-458.894236,-458.933672,9
80897,CC1(C)C2CC1(C)C2O,1.2413,86.55,-0.2523,0.0783,0.3306,0.203952,38.514,-388.241784,-388.231843,-388.230899,-388.275719,9
80898,CC1(C)C2CC1(O)C2O,1.8473,79.0,-0.2484,0.0676,0.316,0.180356,37.351,-424.169687,-424.159916,-424.158972,-424.203889,9
80899,CC1(C)C2OC1(C)C2O,1.4677,79.22,-0.2374,0.0641,0.3015,0.17929,37.456,-424.165091,-424.155347,-424.154403,-424.198636,9
80900,CC1(O)C2CC1(C)C2O,2.8512,78.92,-0.2357,0.0625,0.2982,0.181247,36.375,-424.184472,-424.175367,-424.174423,-424.217307,9
80901,CC1(O)C2CC1(O)C2O,2.6808,71.37,-0.2347,0.0582,0.2929,0.157833,35.108,-460.111511,-460.102713,-460.101769,-460.144069,9
80902,CC1(O)C2NC1(C)C2O,1.7476,75.62,-0.2382,0.0601,0.2984,0.169612,35.724,-440.223953,-440.214952,-440.214008,-440.256671,9
80903,CC1(O)C2OC1(C)C2O,2.7942,71.7,-0.2411,0.051,0.2922,0.156491,35.363,-460.103493,-460.094492,-460.093547,-460.136252,9
80904,CC1C2CC1(C)C2(C)C,0.2085,93.7,-0.2731,0.0847,0.3578,0.227315,39.875,-352.315332,-352.304964,-352.30402,-352.350187,9
80905,CC1C2CC1(C)C2(C)O,1.2641,86.42,-0.2508,0.0739,0.3247,0.203895,38.612,-388.249543,-388.239659,-388.238715,-388.283188,9
80906,CC1C2CC1(O)C2(C)C,1.2125,86.29,-0.2505,0.0749,0.3253,0.203848,38.708,-388.243122,-388.233027,-388.232083,-388.277538,9
80907,CC1C2CC1(O)C2(C)O,1.7499,78.95,-0.2458,0.0681,0.3139,0.180561,37.306,-424.177889,-424.168339,-424.167395,-424.211246,9
80908,CC1C2OC1(C)C2(C)C,1.7476,86.39,-0.2308,0.0852,0.316,0.202784,38.704,-388.241952,-388.231968,-388.231024,-388.275687,9
80909,CC1C2OC1(C)C2(C)O,1.8838,78.89,-0.2471,0.0817,0.3288,0.179714,36.846,-424.177079,-424.167621,-424.166677,-424.210376,9
80910,CC1N2CC1(O)C2(C)C,1.5011,82.92,-0.2343,0.0717,0.3059,0.192195,37.945,-404.273348,-404.263322,-404.262378,-404.307837,9
80911,CN1C2CC1(C)C2(C)O,1.906,83.89,-0.2006,0.0739,0.2744,0.191245,38.16,-404.269772,-404.259854,-404.25891,-404.303787,9
80912,OC1C2CC1(C)C21CC1,1.4212,83.4,-0.2467,0.0726,0.3192,0.18163,34.832,-387.023711,-387.01495,-387.014006,-387.056419,9
80913,CC12CC(C1O)C21CN1,1.4243,79.47,-0.2357,0.0624,0.2981,0.170479,33.923,-403.0651,-403.056477,-403.055533,-403.097741,9
80914,CC12CC(C1O)C21CO1,0.4421,75.7,-0.2439,0.0639,0.3078,0.157864,33.146,-422.948425,-422.939921,-422.938977,-422.981,9
80915,CC12NC(C1O)C21CN1,2.2399,76.06,-0.2363,0.0598,0.296,0.159714,32.516,-419.106375,-419.098153,-419.097208,-419.138697,9
80916,CC12NC(C1O)C21CO1,1.4723,72.4,-0.2461,0.0754,0.3215,0.147014,31.769,-438.989387,-438.98127,-438.980326,-439.021663,9
80917,OC1C2OC1(C)C21CC1,1.8678,76.25,-0.2446,0.0784,0.323,0.157666,33.065,-422.942691,-422.934325,-422.933381,-422.975137,9
80918,CC12OC(C1O)C21CN1,2.2686,72.49,-0.2441,0.0646,0.3087,0.146436,32.146,-438.982456,-438.974249,-438.973305,-439.014803,9
80919,CC12OC(C1O)C21CO1,2.0283,68.81,-0.2533,0.062,0.3153,0.133696,31.396,-458.864166,-458.856055,-458.85511,-458.896485,9
80920,CC1C2CC1(C)C21CC1,0.2625,91.16,-0.2611,0.0898,0.3509,0.205144,36.05,-351.096347,-351.087314,-351.08637,-351.129285,9
80921,CC1C2CC1(C)C21CN1,1.4023,87.33,-0.2341,0.0851,0.3192,0.194159,35.062,-367.139119,-367.130268,-367.129324,-367.171926,9
80922,CC1C2CC1(C)C21CO1,1.8744,83.33,-0.2493,0.0903,0.3396,0.181525,34.287,-387.02305,-387.014313,-387.013369,-387.055794,9
80923,CC1C2CC1(O)C21CC1,1.3856,83.87,-0.2501,0.0734,0.3235,0.181653,34.871,-387.023659,-387.014868,-387.013923,-387.056415,9
80924,CC1C2CC1(O)C21CN1,1.6721,79.9,-0.2346,0.0747,0.3094,0.170813,33.754,-403.066723,-403.058212,-403.057268,-403.099217,9
80925,CC1C2CC1(O)C21CO1,2.6767,76.05,-0.2494,0.0683,0.3177,0.157951,33.123,-422.948531,-422.940053,-422.939108,-422.981049,9
80926,CC1C2OC1(C)C21CC1,1.7473,83.89,-0.2282,0.0882,0.3165,0.180468,35.018,-387.013229,-387.004302,-387.003358,-387.046132,9
80927,CC1C2OC1(C)C21CN1,2.3526,80.24,-0.2326,0.0804,0.3129,0.169352,34.045,-403.054775,-403.046029,-403.045085,-403.087551,9
80928,CC1C2OC1(C)C21CO1,3.08,76.28,-0.2403,0.081,0.3213,0.156687,33.251,-422.936939,-422.928312,-422.927368,-422.969646,9
80929,CC1N2CC1(C)C21CC1,1.8246,87.48,-0.2248,0.0881,0.3128,0.193399,35.382,-367.125125,-367.116188,-367.115244,-367.158007,9
80930,CC1N2CC1(O)C21CC1,1.7611,80.48,-0.242,0.0698,0.3119,0.169892,34.162,-403.054773,-403.0461,-403.045156,-403.087431,9
80931,CN1C2CC1(C)C21CN1,1.1975,83.89,-0.2139,0.0778,0.2917,0.181827,34.531,-383.165981,-383.157194,-383.15625,-383.198697,9
80932,CN1C2CC1(C)C21CO1,1.4265,79.96,-0.2219,0.0833,0.3052,0.169154,33.759,-403.050432,-403.041739,-403.040795,-403.083127,9
80933,OC1C2CC1(O)C21CC1,1.813,76.29,-0.2522,0.0713,0.3234,0.158396,33.47,-422.951853,-422.943454,-422.94251,-422.984166,9
80934,OC1C2CC1(O)C21CN1,3.3195,72.54,-0.2353,0.0674,0.3027,0.147309,32.49,-438.991693,-438.983504,-438.98256,-439.023826,9
80935,OC1C2CC1(O)C21CO1,3.1399,68.59,-0.2505,0.063,0.3135,0.134644,31.714,-458.8751,-458.867023,-458.866079,-458.907175,9
80936,CC12CC(C1O)C2C#C,0.8437,82.64,-0.2525,0.0448,0.2973,0.157639,34.66,-385.810275,-385.80139,-385.800445,-385.843247,9
80937,CC12CC(C1O)C2C#N,3.306,77.11,-0.2758,0.0248,0.3006,0.147432,32.527,-401.918873,-401.91036,-401.909416,-401.951665,9
80938,CC12NC(C1O)C2C#C,2.0961,78.92,-0.2517,0.0344,0.2861,0.146581,33.329,-401.850534,-401.842024,-401.84108,-401.883261,9
80939,CC12NC(C1O)C2C#N,3.9617,73.55,-0.2687,0.0131,0.2818,0.136239,31.296,-417.957268,-417.949104,-417.94816,-417.989838,9
80940,CC12OC(C1O)C2C#C,1.2984,74.83,-0.2537,0.031,0.2847,0.133435,32.935,-421.729243,-421.720753,-421.719809,-421.761989,9
80941,CC12OC(C1O)C2C#N,2.8501,69.62,-0.2758,0.009,0.2848,0.123024,30.94,-437.835288,-437.827131,-437.826187,-437.867888,9
80942,CC1C2CC1(C)C2C#C,0.7109,90.06,-0.2502,0.0468,0.297,0.181057,35.923,-349.882086,-349.872907,-349.871962,-349.915364,9
80943,CC1C2CC1(C)C2C#N,4.1421,84.38,-0.2983,0.027,0.3252,0.170929,33.769,-365.990889,-365.982096,-365.981151,-366.023963,9
80944,CC1C2CC1(O)C2C#C,1.3449,82.94,-0.2424,0.0455,0.2879,0.157572,34.71,-385.80896,-385.800082,-385.799138,-385.841957,9
80945,CC1C2CC1(O)C2C#N,4.7007,77.38,-0.2761,0.0257,0.3018,0.147427,32.529,-401.917299,-401.908828,-401.907883,-401.95007,9
80946,CC1C2NC1(C)C2C#N,2.985,81.11,-0.2559,0.0184,0.2743,0.159183,33.186,-382.027604,-382.018885,-382.01794,-382.060637,9
80947,CC1C2OC1(C)C2C#C,1.4212,82.43,-0.2393,0.0358,0.2751,0.156352,34.833,-385.800464,-385.791431,-385.790487,-385.833651,9
80948,CC1C2OC1(C)C2C#N,2.5679,77.01,-0.2602,0.0146,0.2748,0.14602,32.792,-401.907589,-401.898907,-401.897963,-401.940606,9
80949,CC1N2CC1(C)C2C#C,2.0074,86.58,-0.227,0.0278,0.2549,0.169296,35.219,-365.906269,-365.897171,-365.896227,-365.93953,9
80950,CC1N2CC1(C)C2C#N,4.5106,80.9,-0.2483,0.0067,0.255,0.159024,33.148,-382.012912,-382.004172,-382.003228,-382.045999,9
80951,CC1N2CC1(N)C2C#N,4.5365,77.44,-0.2504,0.0056,0.2561,0.148152,32.755,-398.060378,-398.051764,-398.05082,-398.09335,9
80952,CC1N2CC1(O)C2C#C,1.6614,79.76,-0.243,0.025,0.268,0.145819,33.96,-401.835721,-401.826928,-401.825984,-401.868697,9
80953,CC1N2CC1(O)C2C#N,4.6991,74.21,-0.2665,0.0038,0.2703,0.135518,31.869,-417.941743,-417.933329,-417.932384,-417.974519,9
80954,CN1C2CC1(C)C2C#N,3.4006,81.45,-0.2241,0.0175,0.2416,0.15839,33.398,-382.011798,-382.002995,-382.002051,-382.044901,9
80955,OC1C2CC1(O)C2C#C,2.0404,75.06,-0.2532,0.0452,0.2984,0.134088,33.449,-421.73647,-421.727892,-421.726948,-421.769145,9
80956,OC1C2CC1(O)C2C#N,4.1019,69.96,-0.2743,0.0232,0.2975,0.12392,31.234,-437.844743,-437.836585,-437.83564,-437.877189,9
80957,CC12CC(C1O)C2C=O,3.677,76.6,-0.2478,-0.0308,0.217,0.157462,33.543,-422.982706,-422.973777,-422.972833,-423.016241,9
80958,CC12CC(C1O)N2C=O,3.6837,74.61,-0.2344,0.0161,0.2504,0.146168,32.621,-439.038254,-439.029583,-439.028639,-439.071352,9
80959,CC12NC(C1O)C2C=O,3.7836,73.31,-0.2414,-0.0389,0.2025,0.146532,32.179,-439.023904,-439.015356,-439.014412,-439.057209,9
80960,CC12OC(C1O)C2C=O,2.6325,69.35,-0.2519,-0.0437,0.2082,0.133366,31.821,-458.902763,-458.894217,-458.893273,-458.936157,9
80961,CC1C2CC1(C)C2C=O,2.2519,83.89,-0.2441,-0.0248,0.2193,0.181136,34.66,-387.056245,-387.04711,-387.046166,-387.089813,9
80962,CC1C2CC1(C)N2C=O,4.3463,81.92,-0.2313,0.0165,0.2477,0.1697,33.877,-403.110796,-403.101831,-403.100886,-403.144188,9
80963,CC1C2CC1(O)C2C=O,2.9661,77.67,-0.2409,-0.0245,0.2163,0.15782,33.524,-422.983116,-422.974238,-422.973294,-423.016727,9
80964,CC1C2OC1(C)C2C=O,0.8433,76.5,-0.2384,-0.0359,0.2025,0.156318,33.677,-422.974382,-422.96534,-422.964396,-423.008021,9
80965,CC1N2CC1(C)C2C=O,3.6651,80.71,-0.2335,-0.0331,0.2004,0.169326,34.013,-403.079107,-403.070033,-403.069089,-403.112704,9
80966,CC1N2CC1(O)C2C=O,3.8935,74.04,-0.2493,-0.0337,0.2156,0.145938,32.694,-439.009336,-439.000631,-438.999686,-439.04253,9
80967,CN1C2CC1(C)C2C=O,1.9696,81.63,-0.2198,-0.0231,0.1966,0.168324,34.191,-403.079402,-403.070301,-403.069357,-403.113024,9
80968,OC1C2CC1(O)C2C=O,1.7014,69.11,-0.2457,-0.0292,0.2165,0.134256,32.17,-458.911932,-458.903372,-458.902428,-458.945053,9
80969,CC1=CC2(C)CC1C2O,1.4926,84.86,-0.2141,0.0254,0.2395,0.18163,35.37,-387.070289,-387.061306,-387.060362,-387.103149,9
80970,CC1=CC2(C)NC1C2O,2.1272,81.04,-0.216,0.0126,0.2286,0.171051,33.938,-403.117313,-403.108743,-403.107799,-403.149886,9
80971,CC1=CC2(C)OC1C2O,1.5654,77.18,-0.2335,0.0076,0.2411,0.157947,33.476,-422.995908,-422.987373,-422.986429,-423.028479,9
80972,CC1=CC2(O)CC1C2O,2.0009,76.76,-0.2201,0.0148,0.2349,0.158275,33.955,-422.996053,-422.98745,-422.986506,-423.028598,9
80973,CC1C2CC1(C)C=C2C,0.2147,91.89,-0.21,0.0275,0.2376,0.205091,36.622,-351.141111,-351.131869,-351.130925,-351.17421,9
80974,CC1C2CC1(O)C=C2C,1.3057,84.33,-0.2157,0.0223,0.238,0.181549,35.465,-387.067232,-387.058239,-387.057295,-387.100146,9
80975,CC1C2OC1(C)C=C2C,1.7402,84.15,-0.2215,0.0139,0.2354,0.180784,35.354,-387.064393,-387.055329,-387.054384,-387.097397,9
80976,CC12CC(CC=C1)C2O,1.5629,82.47,-0.2361,0.0106,0.2467,0.184,33.248,-387.096485,-387.088463,-387.087519,-387.128173,9
80977,CC12CC(OC=N1)C2O,1.5204,70.69,-0.2424,0.0066,0.2489,0.148686,30.764,-439.08411,-439.076444,-439.075499,-439.115615,9
80978,CC12OC(CC=C1)C2O,1.8883,75.55,-0.2302,0.0128,0.2431,0.159036,32.482,-423.015843,-423.007659,-423.006715,-423.047871,9
80979,CC1C2CC1(C)C=CC2,0.2006,90.03,-0.2278,0.0253,0.2531,0.207149,34.819,-351.164302,-351.155894,-351.15495,-351.196294,9
80980,CC1C2CC1(C)N=CO2,1.8921,78.04,-0.2415,0.0204,0.2619,0.171977,32.225,-403.154451,-403.146451,-403.145507,-403.186244,9
80981,CC1C2CC1(O)C=CC2,1.2658,82.62,-0.2313,0.0192,0.2505,0.18327,33.838,-387.091846,-387.083574,-387.08263,-387.123807,9
80982,CC1C2CC=CC1(C)O2,1.6216,82.29,-0.2301,0.0096,0.2398,0.182703,33.616,-387.090438,-387.082111,-387.081167,-387.12251,9
80983,CC1N2CC1(O)C=CC2,1.8595,79.32,-0.2095,0.0119,0.2214,0.17151,33.068,-403.120287,-403.112164,-403.11122,-403.152122,9
80984,OC1C2CC1(O)C=CC2,2.0414,75.04,-0.2361,0.0155,0.2516,0.16002,32.354,-423.019554,-423.011605,-423.010661,-423.051309,9
80985,CC12CC(=O)C(N1)C2O,2.5339,72.17,-0.2314,-0.0208,0.2106,0.148141,31.46,-439.080224,-439.072309,-439.071365,-439.112267,9
80986,CC12CC(=O)C(O1)C2O,2.4766,68.23,-0.2382,-0.0265,0.2117,0.134951,31.076,-458.957924,-458.950005,-458.949061,-458.990012,9
80987,CC12CC(C1O)C(=N)O2,2.4837,73.77,-0.251,0.0306,0.2815,0.147901,31.769,-439.081327,-439.073312,-439.072368,-439.113335,9
80988,CC12CC(C1O)C(=O)C2,2.3246,75.57,-0.2326,-0.0077,0.2248,0.159181,32.607,-423.037394,-423.029193,-423.028249,-423.069597,9
80989,CC12CC(C1O)C(=O)N2,2.9758,72.21,-0.2392,0.0225,0.2617,0.147916,32.276,-439.09785,-439.089701,-439.088757,-439.129909,9
80990,CC12CC(C1O)C(=O)O2,3.9374,68.41,-0.2588,0.0129,0.2718,0.135782,30.786,-458.983005,-458.975139,-458.974195,-459.014945,9
80991,CC1C2CC1(C)CC2=O,3.2851,82.58,-0.2296,-0.0018,0.2278,0.182712,33.85,-387.11168,-387.103188,-387.102244,-387.144162,9
80992,CC1C2CC1(C)NC2=O,4.0256,79.2,-0.235,0.0253,0.2603,0.17159,33.372,-403.171335,-403.162963,-403.162019,-403.203614,9
80993,CC1C2CC1(C)OC2=N,3.4061,80.82,-0.2489,0.0363,0.2852,0.171494,32.99,-403.155885,-403.14759,-403.146645,-403.188173,9
80994,CC1C2CC1(C)OC2=O,4.6383,75.31,-0.2569,0.0186,0.2755,0.159402,31.993,-423.057638,-423.049499,-423.048555,-423.089847,9
80995,CC1C2CC1(O)CC2=O,2.4998,75.43,-0.2364,-0.0072,0.2292,0.159082,32.736,-423.037564,-423.029293,-423.028349,-423.069902,9
80996,CC1C2OC1(C)CC2=O,3.2783,75.36,-0.2293,-0.0155,0.2138,0.158197,32.646,-423.033136,-423.024781,-423.023837,-423.065589,9
80997,CN1C2CC1(C)CC2=O,3.6335,79.33,-0.2146,-0.0062,0.2084,0.170522,33.269,-403.137892,-403.129511,-403.128566,-403.170241,9
80998,OC1C2CC1(O)CC2=O,3.0614,68.09,-0.2401,-0.0131,0.227,0.135769,31.262,-458.964578,-458.956744,-458.9558,-458.996458,9
80999,CC12CC(C1O)C(O)C2,1.27,77.99,-0.2486,0.0752,0.3239,0.182841,34.974,-424.215543,-424.206818,-424.205874,-424.248055,9
81000,CC12CC(O)C(O1)C2O,1.2558,70.37,-0.2497,0.0718,0.3215,0.159182,32.948,-460.14458,-460.136367,-460.135423,-460.176789,9
81001,CC1C2CC1(C)CC2C,0.0676,92.41,-0.273,0.0872,0.3602,0.229731,37.477,-352.363746,-352.35446,-352.353516,-352.396754,9
81002,CC1C2CC1(C)CC2O,1.2688,85.22,-0.2545,0.0824,0.337,0.206196,36.255,-388.289534,-388.280507,-388.279563,-388.322341,9
81003,CC1C2CC1(C)OC2C,1.3978,85.67,-0.2292,0.0907,0.3199,0.205426,36.227,-388.288013,-388.278919,-388.277975,-388.320912,9
81004,CC1C2CC1(O)CC2C,1.2686,85.07,-0.2492,0.0769,0.3262,0.206227,36.317,-388.290359,-388.281303,-388.280359,-388.323217,9
81005,CC1C2CC1(O)CC2O,2.3012,77.98,-0.2465,0.0739,0.3204,0.182669,35.098,-424.215898,-424.207099,-424.206154,-424.248559,9
81006,CC1C2OC1(C)CC2C,1.5471,85.0,-0.2381,0.0904,0.3285,0.205498,36.193,-388.290945,-388.281839,-388.280895,-388.323861,9
81007,CC1C2OC1(C)CC2O,1.7742,77.83,-0.2409,0.0725,0.3134,0.181947,34.991,-424.215455,-424.206591,-424.205647,-424.248193,9
81008,CC1CC2(C)CC1C2O,1.4909,84.92,-0.2417,0.0707,0.3123,0.206076,36.428,-388.288376,-388.279244,-388.278299,-388.321315,9
81009,CC1CC2(C)OC1C2O,1.488,77.59,-0.2502,0.0822,0.3324,0.18236,34.584,-424.217002,-424.20831,-424.207365,-424.249626,9
81010,CC1CC2(O)CC1C2O,2.1948,77.47,-0.2515,0.0636,0.3152,0.183091,34.714,-424.21671,-424.208131,-424.207186,-424.249087,9
81011,CC1OC2(C)CC1C2O,2.0649,78.5,-0.2325,0.0733,0.3059,0.181805,35.055,-424.212921,-424.204083,-424.203138,-424.245571,9
81012,OC1C2CC1(O)CC2O,1.3338,70.41,-0.2501,0.0661,0.3162,0.159472,33.598,-460.143816,-460.135463,-460.134519,-460.176023,9
81013,CC12CC(C=CC1)C2O,1.5399,82.18,-0.2368,0.0109,0.2477,0.183984,33.234,-387.096755,-387.088743,-387.087798,-387.128433,9
81014,CC12CC(N=CO1)C2O,1.7804,70.68,-0.2418,0.0078,0.2495,0.148713,30.748,-439.086138,-439.078476,-439.077532,-439.117632,9
81015,CC12CC=CC(O1)C2O,1.1527,75.13,-0.2359,0.0037,0.2396,0.159556,32.049,-423.016215,-423.008317,-423.007372,-423.047947,9
81016,CC1C2CC1(C)CC=C2,0.2359,89.67,-0.2278,0.0256,0.2535,0.207057,34.849,-351.1643,-351.155887,-351.154943,-351.196292,9
81017,CC1C2CC1(C)OC=N2,2.2696,77.91,-0.2404,0.0215,0.262,0.171989,32.223,-403.15621,-403.148214,-403.14727,-403.187986,9
81018,CC1C2CC1(O)CC=C2,1.1466,82.61,-0.2326,0.0205,0.2531,0.183523,33.682,-387.093214,-387.085019,-387.084075,-387.125077,9
81019,CC1C2OC1(C)CC=C2,1.6333,82.32,-0.2305,0.0108,0.2413,0.182848,33.496,-387.090149,-387.081928,-387.080984,-387.12207,9
81020,OC1C2CC1(O)CC=C2,2.349,75.26,-0.2336,0.0185,0.2521,0.160365,32.143,-423.022284,-423.014521,-423.013577,-423.053734,9
81021,CC12CC(CCC1)C2O,1.5828,83.95,-0.2461,0.0641,0.3103,0.207897,34.98,-388.299986,-388.291433,-388.290489,-388.332255,9
81022,CC12CC(CCO1)C2O,2.4905,77.86,-0.2289,0.064,0.2929,0.183309,33.816,-424.21756,-424.209053,-424.208108,-424.249902,9
81023,CC12CC(COC1)C2O,2.3753,77.67,-0.2383,0.068,0.3063,0.183618,33.472,-424.218086,-424.209691,-424.208747,-424.250327,9
81024,CC12CC(OCC1)C2O,1.8622,77.07,-0.2396,0.0805,0.3201,0.184202,33.014,-424.220643,-424.212606,-424.211662,-424.252442,9
81025,CC12CC(OCO1)C2O,2.1598,70.16,-0.2384,0.0799,0.3183,0.159596,32.059,-460.144582,-460.136462,-460.135518,-460.176733,9
81026,CC12CCCC(O1)C2O,1.1694,77.11,-0.2438,0.0817,0.3255,0.183667,33.531,-424.227761,-424.219437,-424.218493,-424.259968,9
81027,CC12COCC(N1)C2O,1.6446,74.12,-0.2317,0.0743,0.3061,0.172394,32.485,-440.260156,-440.252015,-440.251071,-440.292252,9
81028,CC12COCC(O1)C2O,0.4875,70.44,-0.2418,0.0763,0.3181,0.159525,31.935,-460.143035,-460.134941,-460.133997,-460.17514,9
81029,CC1C2CC1(C)CCC2,0.0735,91.54,-0.2659,0.0806,0.3466,0.231083,36.277,-352.37098,-352.362159,-352.361214,-352.403456,9
81030,CC1C2CC1(C)CCO2,1.4371,84.59,-0.2311,0.0799,0.311,0.206895,34.924,-388.288157,-388.279539,-388.278595,-388.320502,9
81031,CC1C2CC1(C)COC2,1.4348,84.81,-0.2438,0.084,0.3278,0.206956,34.704,-388.289418,-388.280794,-388.279849,-388.32183,9
81032,CC1C2CC1(C)OCC2,1.2369,84.86,-0.2302,0.0835,0.3137,0.206844,34.966,-388.291519,-388.282925,-388.28198,-388.323815,9
81033,CC1C2CC1(C)OCO2,1.6321,77.58,-0.2399,0.0829,0.3228,0.182882,33.476,-424.213148,-424.20482,-424.203876,-424.245257,9
81034,CC1C2CC1(O)CCC2,1.3848,84.39,-0.2487,0.0734,0.3221,0.207468,35.184,-388.300207,-388.291564,-388.29062,-388.332598,9
81035,CC1C2CC1(O)CCO2,1.6612,77.53,-0.2366,0.0701,0.3067,0.183366,33.753,-424.216483,-424.20809,-424.207146,-424.248695,9
81036,CC1C2CC1(O)COC2,0.7254,77.65,-0.2448,0.0703,0.3152,0.183373,33.577,-424.217021,-424.20862,-424.207676,-424.249275,9
81037,CC1C2CCCC1(C)O2,1.6276,83.94,-0.2325,0.0785,0.3111,0.207025,34.927,-388.299822,-388.291092,-388.290148,-388.332502,9
81038,CC1C2COCC1(C)O2,1.4473,77.48,-0.2314,0.0824,0.3139,0.182728,33.478,-424.218164,-424.209635,-424.208691,-424.250599,9
81039,CC1N2CC1(C)OCC2,0.2146,81.44,-0.207,0.0793,0.2863,0.195023,34.254,-404.320149,-404.311609,-404.310665,-404.352492,9
81040,OC1C2CC1(O)CCC2,2.5189,76.93,-0.2459,0.0681,0.314,0.184329,33.616,-424.228569,-424.220399,-424.219455,-424.260479,9
81041,OC1C2CC1(O)CCO2,1.3349,70.04,-0.2363,0.0603,0.2965,0.16012,32.267,-460.144377,-460.136412,-460.135468,-460.176153,9
81042,OC1C2CC1(O)COC2,3.0668,70.29,-0.2517,0.06,0.3117,0.160126,32.089,-460.144639,-460.13666,-460.135716,-460.176474,9
81043,CC(=O)C12CC(C1)C2O,3.0228,76.16,-0.2471,-0.0269,0.2201,0.158289,32.801,-422.996324,-422.987623,-422.986679,-423.030298,9
81044,CC(=O)C12CC(N1)C2O,2.3702,73.28,-0.2416,-0.0251,0.2166,0.146989,31.901,-439.033812,-439.025414,-439.02447,-439.067117,9
81045,CC(=O)C12CC(O1)C2O,1.9293,69.52,-0.2487,-0.0306,0.218,0.133605,31.663,-458.910574,-458.902132,-458.901187,-458.944176,9
81046,CC1C2CC1(C2)C(C)=O,2.8517,83.66,-0.2345,-0.0142,0.2203,0.181433,34.495,-387.065089,-387.055915,-387.054971,-387.099533,9
81047,CC1C2CC1(C2)C(N)=O,3.3197,79.86,-0.2371,0.0262,0.2633,0.171059,34.218,-403.137527,-403.128332,-403.127388,-403.172612,9
81048,CC1C2CC1([NH2+]2)C([O-])=O,10.1068,73.69,-0.1926,0.0256,0.2182,0.148042,31.461,-439.020617,-439.012113,-439.011169,-439.054575,9
81049,CC1C2CC1(O2)C(C)=O,4.4988,76.49,-0.2426,-0.0228,0.2197,0.156464,33.593,-422.975027,-422.965893,-422.964949,-423.009605,9
81050,CC1C2CC1(O2)C(N)=O,1.9972,72.63,-0.2465,0.0209,0.2674,0.146585,33.084,-439.053551,-439.044673,-439.043729,-439.087677,9
81051,CC1N2CC1(C2)C(C)=O,2.4598,79.58,-0.2197,-0.0234,0.1963,0.169766,33.754,-403.088453,-403.079319,-403.078375,-403.123222,9
81052,CC1N2CC1(C2)C(N)=O,3.1581,75.93,-0.2211,0.0172,0.2383,0.159344,33.515,-419.161128,-419.151982,-419.151038,-419.19646,9
81053,CC1[NH+]2CC1(C2)C([O-])=O,12.2227,73.93,-0.1797,-0.0049,0.1748,0.147769,31.067,-438.995664,-438.987302,-438.986358,-439.029841,9
81054,CN1C2CC1(C2)C(C)=O,1.9908,80.44,-0.2257,-0.0239,0.2018,0.168947,34.051,-403.089893,-403.080665,-403.079721,-403.124796,9
81055,CN1C2CC1(C2)C(N)=O,2.7001,76.78,-0.2281,0.0199,0.248,0.1594,33.289,-419.163916,-419.155241,-419.154297,-419.197231,9
81056,C[NH+]1C2CC1(C2)C([O-])=O,10.1356,73.57,-0.1939,0.0352,0.2292,0.148332,31.018,-439.017318,-439.009069,-439.008125,-439.050591,9
81057,NC(=O)C12CC(C1)C2O,4.3847,72.67,-0.2513,0.0146,0.2659,0.148259,32.286,-439.069352,-439.060932,-439.059988,-439.102636,9
81058,NC(=O)C12CC(N1)C2O,3.2106,69.38,-0.2435,0.016,0.2596,0.136963,31.43,-455.106124,-455.097973,-455.097029,-455.139094,9
81059,NC(=O)C12CC(O1)C2O,2.9484,65.51,-0.2512,0.0138,0.265,0.123581,31.234,-474.983615,-474.975391,-474.974447,-475.016807,9
81060,[NH3+]C1C2CC1(C2)C([O-])=O,6.0112,72.3,-0.2458,0.0164,0.2621,0.149607,30.786,-439.066232,-439.058363,-439.057419,-439.098721,9
81061,[NH3+]C1C2CC1(N2)C([O-])=O,6.5874,69.19,-0.2523,0.0078,0.26,0.137764,30.306,-455.097082,-455.089239,-455.088295,-455.129595,9
81062,[NH3+]C1C2CC1(O2)C([O-])=O,6.73,65.42,-0.2569,0.0008,0.2577,0.124419,30.065,-474.972094,-474.96424,-474.963295,-475.004624,9
81063,CC1C2CC1(C2)C1CC1,0.2331,89.98,-0.2598,0.0931,0.3529,0.206844,34.22,-351.096919,-351.088364,-351.08742,-351.130085,9
81064,CC1C2CC1(C2)C1CO1,1.6776,82.86,-0.2603,0.0876,0.3479,0.182982,32.434,-387.017333,-387.009022,-387.008078,-387.05059,9
81065,CC1C2CC1(C2)N1CC1,1.0259,86.85,-0.2278,0.089,0.3167,0.195075,33.302,-367.133342,-367.12499,-367.124046,-367.166204,9
81066,CC1C2CC1(O2)C1CC1,1.9142,82.66,-0.2284,0.083,0.3113,0.182087,33.307,-387.012818,-387.004298,-387.003353,-387.046294,9
81067,CC1C2CC1(O2)C1CN1,3.1484,78.98,-0.2371,0.0635,0.3006,0.170976,32.275,-403.050795,-403.042456,-403.041512,-403.084168,9
81068,CC1C2CC1(O2)C1CO1,0.7179,75.55,-0.2386,0.0641,0.3026,0.158046,31.57,-422.931325,-422.922992,-422.922047,-422.964994,9
81069,CC1N2CC1(C2)C1CC1,1.9494,86.06,-0.2223,0.084,0.3063,0.195235,33.448,-367.122101,-367.113614,-367.112669,-367.155375,9
81070,CC1N2CC1(C2)C1CO1,1.9688,78.9,-0.2273,0.0825,0.3098,0.171365,31.663,-403.04196,-403.033736,-403.032792,-403.07517,9
81071,CC1N2CC1(C2)N1CC1,1.8724,83.15,-0.227,0.0795,0.3065,0.18343,32.536,-383.159897,-383.151596,-383.150652,-383.19287,9
81072,CN1C2CC1(C2)C1CO1,1.4974,79.68,-0.2176,0.0782,0.2959,0.170557,31.968,-403.042755,-403.034485,-403.033541,-403.075882,9
81073,OC1C2CC1(C2)C1CC1,1.4126,82.42,-0.2501,0.0728,0.3229,0.183419,32.965,-387.02541,-387.01721,-387.016266,-387.058092,9
81074,OC1C2CC1(C2)C1CN1,2.5452,79.2,-0.2347,0.0727,0.3074,0.172082,32.031,-403.065162,-403.05696,-403.056015,-403.098498,9
81075,OC1C2CC1(C2)C1CO1,2.6693,75.36,-0.2556,0.0667,0.3223,0.159405,31.242,-422.946393,-422.938396,-422.937451,-422.979077,9
81076,OC1C2CC1(C2)N1CC1,2.2183,79.43,-0.2319,0.0631,0.2951,0.171208,32.269,-403.060271,-403.0521,-403.051156,-403.093152,9
81077,OC1C2CC1(N2)C1CN1,2.4541,76.0,-0.24,0.0644,0.3044,0.160519,31.345,-419.100042,-419.091921,-419.090976,-419.133435,9
81078,OC1C2CC1(N2)C1CO1,1.3792,71.82,-0.2399,0.0655,0.3054,0.147858,30.432,-438.981709,-438.973762,-438.972818,-439.01481,9
81079,OC1C2CC1(O2)C1CC1,1.5318,75.72,-0.2331,0.0662,0.2993,0.158563,32.047,-422.939889,-422.931664,-422.93072,-422.972998,9
81080,OC1C2CC1(O2)C1CN1,2.2534,72.15,-0.2423,0.0547,0.297,0.147435,31.012,-438.977843,-438.969752,-438.968808,-439.011136,9
81081,OC1C2CC1(O2)C1CO1,1.2876,68.12,-0.2415,0.0532,0.2946,0.134498,30.254,-458.85859,-458.850539,-458.849595,-458.892127,9
81082,CC1C2CC1(C=O)C2=O,3.7481,75.13,-0.2481,-0.0394,0.2087,0.134488,31.031,-421.79988,-421.791434,-421.79049,-421.833253,9
81083,CC1C2NC1(C=O)C2=O,3.2187,72.39,-0.2543,-0.0456,0.2087,0.122838,30.33,-437.835377,-437.827069,-437.826124,-437.86853,9
81084,CC1C2OC1(C=O)C2=O,4.2393,68.46,-0.2615,-0.0506,0.2109,0.109384,29.988,-457.706079,-457.697753,-457.696809,-457.739331,9
81085,CN1C2CC1(C=O)C2=O,2.8532,72.57,-0.2527,-0.0459,0.2068,0.122152,30.468,-437.830031,-437.821694,-437.82075,-437.863059,9
81086,OC1C2CC1(C=O)C2=O,2.7487,67.86,-0.254,-0.0439,0.2101,0.1107,29.936,-457.723424,-457.715227,-457.714283,-457.756562,9
81087,OC1C2NC1(C=O)C2=O,2.022,65.14,-0.2609,-0.0502,0.2107,0.099666,28.571,-473.761787,-473.754,-473.753056,-473.794517,9
81088,OC1C2OC1(C=O)C2=O,2.7052,61.32,-0.2687,-0.0558,0.2129,0.086193,28.272,-493.6302,-493.622379,-493.621435,-493.663025,9
81089,CC1C2CC1(C=O)C2C,2.9418,84.6,-0.2414,-0.0264,0.2149,0.181512,34.606,-387.052559,-387.043363,-387.042419,-387.086525,9
81090,CC1C2CC1(C=O)C2O,3.3689,77.3,-0.2415,-0.0288,0.2127,0.157794,33.463,-422.980176,-422.97125,-422.970306,-423.013853,9
81091,CC1C2CC1(C=O)N2C,2.2584,81.53,-0.2271,-0.0359,0.1912,0.168939,34.163,-403.077625,-403.068467,-403.067523,-403.111553,9
81092,CC1C2NC1(C=O)C2O,1.1392,73.56,-0.2508,-0.0458,0.205,0.14636,32.518,-439.019107,-439.010369,-439.009425,-439.052616,9
81093,CC1C2OC1(C=O)C2C,4.274,77.46,-0.2484,-0.036,0.2124,0.156472,33.62,-422.966091,-422.957028,-422.956084,-422.999858,9
81094,CC1C2OC1(C=O)C2O,4.2893,70.21,-0.2496,-0.0359,0.2137,0.132894,32.383,-458.893274,-458.884442,-458.883498,-458.926847,9
81095,CC1N2CC1(C=O)C2C,2.0633,80.72,-0.2224,-0.0354,0.187,0.169462,34.087,-403.077445,-403.068217,-403.067273,-403.111672,9
81096,CN1C2CC1(C=O)C2O,1.1645,73.86,-0.2157,-0.0429,0.1728,0.145442,32.88,-439.001798,-438.992891,-438.991947,-439.035662,9
81097,OC1C2CC1(C=O)C2O,3.8149,70.01,-0.2424,-0.0289,0.2135,0.134342,32.167,-458.908012,-458.899429,-458.898485,-458.941294,9
81098,OC1C2NC1(C=O)C2O,2.3436,66.65,-0.2559,-0.0491,0.2068,0.123435,30.632,-474.949101,-474.94095,-474.940006,-474.982004,9
81099,OC1C2OC1(C=O)C2O,4.3173,63.19,-0.2533,-0.0406,0.2127,0.109981,30.49,-494.821433,-494.813184,-494.81224,-494.854454,9
81100,CC1C2CC1(C=O)C=C2,2.6788,80.51,-0.237,-0.0258,0.2111,0.158885,31.709,-385.865833,-385.857694,-385.856749,-385.898559,9
81101,CC1C2NC1(C=O)C=C2,2.4848,76.65,-0.2291,-0.0357,0.1935,0.147593,30.937,-401.906453,-401.898482,-401.897538,-401.938928,9
81102,CC1C2OC1(C=O)C=C2,4.042,73.14,-0.2484,-0.0356,0.2128,0.134258,30.446,-421.781665,-421.773738,-421.772794,-421.814084,9
81103,CN1C2CC1(C=O)C=C2,2.0936,76.96,-0.2219,-0.0361,0.1858,0.146458,31.17,-401.887703,-401.879625,-401.878681,-401.920462,9
81104,OC1C2CC1(C=O)C=C2,3.2903,73.79,-0.2422,-0.0306,0.2116,0.135405,30.397,-421.793732,-421.785924,-421.78498,-421.826125,9
81105,OC1C2NC1(C=O)C=C2,3.0086,70.28,-0.2411,-0.0393,0.2018,0.124711,29.024,-437.839134,-437.831715,-437.830771,-437.871099,9
81106,OC1C2OC1(C=O)C=C2,3.607,66.76,-0.2575,-0.0429,0.2145,0.111311,28.59,-457.713575,-457.706184,-457.705239,-457.745591,9
81107,CC1C2CC1(C=C2)C#C,0.7295,86.65,-0.229,0.0111,0.2401,0.158878,32.913,-348.690579,-348.682479,-348.681535,-348.722675,9
81108,CC1C2CC1(C=C2)C#N,4.2378,80.92,-0.2483,-0.0064,0.242,0.148737,30.752,-364.798492,-364.790762,-364.789818,-364.830414,9
81109,CC1C2NC1(C=C2)C#N,4.5176,77.15,-0.2412,-0.0184,0.2228,0.137263,30.035,-380.835939,-380.828335,-380.82739,-380.867754,9
81110,CC1C2OC1(C=C2)C#C,1.8611,78.87,-0.2411,-0.0052,0.2359,0.134377,31.575,-384.607336,-384.599446,-384.598502,-384.639267,9
81111,CC1C2OC1(C=C2)C#N,4.6149,73.3,-0.2615,-0.0244,0.2371,0.124039,29.535,-400.711566,-400.704024,-400.70308,-400.74333,9
81112,CN1C2CC1(C=C2)C#C,1.0731,83.32,-0.2112,0.0051,0.2163,0.146609,32.262,-364.713332,-364.705372,-364.704428,-364.745222,9
81113,CN1C2CC1(C=C2)C#N,4.0796,77.62,-0.231,-0.0131,0.2179,0.136372,30.178,-380.81907,-380.811464,-380.810519,-380.850797,9
81114,NC1C2NC1(C=C2)C#N,3.6101,75.23,-0.2385,-0.0155,0.223,0.126625,29.532,-396.887183,-396.879826,-396.878881,-396.918714,9
81115,NC1C2OC1(C=C2)C#N,3.7472,71.27,-0.2517,-0.0225,0.2292,0.113401,29.038,-416.761676,-416.75436,-416.753415,-416.793198,9
81116,OC1C2CC1(C=C2)C#C,1.8923,79.93,-0.2321,0.0097,0.2418,0.13516,31.782,-384.617554,-384.609629,-384.608685,-384.649525,9
81117,OC1C2CC1(C=C2)C#N,3.5613,74.2,-0.2512,-0.0093,0.2419,0.125257,29.412,-400.727613,-400.720206,-400.719261,-400.759235,9
81118,OC1C2NC1(C=C2)C#C,1.8714,76.34,-0.2342,-0.0038,0.2304,0.124553,30.262,-400.662235,-400.654819,-400.653875,-400.693749,9
81119,OC1C2NC1(C=C2)C#N,4.7662,70.78,-0.254,-0.0222,0.2318,0.114279,28.163,-416.767642,-416.760588,-416.759644,-416.798976,9
81120,OC1C2OC1(C=C2)C#C,1.2871,72.43,-0.2547,-0.0105,0.2442,0.111392,29.772,-420.537809,-420.530428,-420.529484,-420.569321,9
81121,OC1C2OC1(C=C2)C#N,4.8145,66.99,-0.2661,-0.0253,0.2408,0.10039,28.298,-436.635084,-436.627775,-436.626831,-436.666695,9
81122,CC1C2CC1(CC#C)C2,0.715,88.73,-0.2559,0.0571,0.313,0.181671,34.877,-349.87693,-349.867962,-349.867018,-349.910683,9
81123,CC1C2CC1(CC#C)O2,1.5702,80.37,-0.2368,0.0461,0.2829,0.156946,33.919,-385.791842,-385.782967,-385.782023,-385.825614,9
81124,CC1C2CC1(CC#N)C2,4.09,83.73,-0.2981,0.037,0.335,0.17152,32.732,-365.98587,-365.977289,-365.976345,-366.019459,9
81125,CC1C2CC1(CC#N)N2,5.3381,80.36,-0.2472,0.0346,0.2818,0.159858,32.156,-382.019307,-382.010778,-382.009834,-382.052907,9
81126,CC1C2CC1(CC#N)O2,2.4332,75.61,-0.251,0.0252,0.2762,0.146695,31.821,-401.899414,-401.890907,-401.889962,-401.93309,9
81127,CC1N2CC1(CC#C)C2,1.534,85.04,-0.2248,0.0506,0.2754,0.170061,34.107,-365.902065,-365.893182,-365.892238,-365.935865,9
81128,CC1N2CC1(CC#N)C2,3.6936,80.23,-0.2403,0.0301,0.2704,0.159843,32.0,-382.010264,-382.001758,-382.000814,-382.043903,9
81129,CN1C2CC1(CC#N)C2,3.4755,80.13,-0.225,0.0303,0.2553,0.159213,32.256,-382.010361,-382.001876,-382.000931,-382.043688,9
81130,OC1C2CC1(CC#C)C2,1.0364,81.04,-0.2489,0.055,0.3039,0.158152,33.653,-385.804627,-385.795963,-385.795019,-385.8381,9
81131,OC1C2CC1(CC#C)O2,2.1696,74.23,-0.2401,0.0527,0.2927,0.133331,32.707,-421.71815,-421.709535,-421.708591,-421.751623,9
81132,OC1C2CC1(CC#N)C2,2.989,76.19,-0.2682,0.035,0.3032,0.147952,31.53,-401.913357,-401.90506,-401.904116,-401.946706,9
81133,OC1C2CC1(CC#N)N2,5.9334,73.3,-0.2527,0.0356,0.2883,0.1363,30.868,-417.948052,-417.93983,-417.938886,-417.981317,9
81134,OC1C2CC1(CC#N)O2,5.4849,69.34,-0.2549,0.0314,0.2863,0.123127,30.571,-437.825788,-437.817562,-437.816618,-437.859085,9
81135,CC1C2CC1(CC2)C#C,0.7288,88.9,-0.2505,0.0485,0.299,0.183494,33.948,-349.921226,-349.912854,-349.91191,-349.953591,9
81136,CC1C2CC1(CC2)C#N,4.2656,83.17,-0.2942,0.0289,0.3231,0.173351,31.812,-366.029614,-366.021595,-366.020651,-366.061833,9
81137,CC1C2CC1(CO2)C#C,1.3562,81.56,-0.2405,0.0395,0.28,0.159132,32.604,-385.836316,-385.828116,-385.827171,-385.868666,9
81138,CC1C2CC1(CO2)C#N,3.0478,76.05,-0.2584,0.0187,0.2771,0.148951,30.478,-401.943009,-401.935172,-401.934228,-401.975184,9
81139,CC1C2CC1(NC2)C#N,4.5273,79.73,-0.2412,0.0216,0.2628,0.161729,31.243,-382.062368,-382.054459,-382.053515,-382.094509,9
81140,CC1C2CC1(OC2)C#C,1.9581,81.87,-0.2351,0.0327,0.2678,0.158947,32.575,-385.834366,-385.826213,-385.825268,-385.866622,9
81141,CC1C2CC1(OC2)C#N,5.0119,76.26,-0.2593,0.0121,0.2714,0.148692,30.53,-401.939793,-401.931987,-401.931042,-401.971886,9
81142,CC1C2CCC1(N2)C#N,4.3358,79.72,-0.2511,0.0132,0.2644,0.161784,31.154,-382.065299,-382.057391,-382.056447,-382.097462,9
81143,CC1C2CCC1(O2)C#C,1.9291,81.42,-0.2462,0.0226,0.2688,0.158986,32.681,-385.841805,-385.833589,-385.832645,-385.874149,9
81144,CC1C2CCC1(O2)C#N,4.7734,75.78,-0.27,0.0008,0.2708,0.148698,30.633,-401.946751,-401.938887,-401.937942,-401.978915,9
81145,CC1N2CC1(CC2)C#N,3.0509,79.66,-0.2476,0.0197,0.2673,0.16171,30.985,-382.057491,-382.049609,-382.048665,-382.089651,9
81146,CN1C2CC1(CC2)C#N,4.0628,80.13,-0.2299,0.0129,0.2428,0.161131,31.232,-382.054718,-382.046823,-382.045878,-382.086743,9
81147,NC1C2CC1(CO2)C#N,2.1847,72.88,-0.2457,0.0157,0.2613,0.137989,30.186,-417.98687,-417.97915,-417.978206,-418.018886,9
81148,NC1C2CC1(NC2)C#N,5.6409,76.34,-0.2367,0.0234,0.2601,0.150547,31.089,-398.103957,-398.096039,-398.095095,-398.136156,9
81149,NC1C2CC1(OC2)C#N,6.1016,72.94,-0.2422,0.0131,0.2553,0.137499,30.375,-417.981133,-417.973324,-417.97238,-418.013259,9
81150,NC1C2CCC1(N2)C#N,3.5723,76.65,-0.2439,0.0124,0.2562,0.151065,30.751,-398.113273,-398.105549,-398.104605,-398.14518,9
81151,NC1C2CCC1(O2)C#N,4.2447,72.77,-0.2537,0.0003,0.2539,0.137921,30.265,-417.994153,-417.986459,-417.985515,-418.026074,9
81152,OC1C2CC1(CC2)C#C,0.9761,81.75,-0.2509,0.0381,0.289,0.160045,32.565,-385.848102,-385.84007,-385.839126,-385.880174,9
81153,OC1C2CC1(CC2)C#N,4.6623,76.02,-0.2667,0.0237,0.2904,0.149483,30.81,-401.951933,-401.944069,-401.943125,-401.984071,9
81154,OC1C2CC1(CO2)C#C,1.8121,74.5,-0.2458,0.0297,0.2754,0.135676,31.23,-421.761777,-421.753928,-421.752984,-421.793794,9
81155,OC1C2CC1(CO2)C#N,1.9298,69.11,-0.2631,0.0106,0.2737,0.125452,29.134,-437.867747,-437.86027,-437.859326,-437.899552,9
81156,OC1C2CC1(NC2)C#N,3.5722,72.67,-0.2438,0.0124,0.2563,0.138222,29.923,-417.988122,-417.98056,-417.979616,-418.019924,9
81157,OC1C2CC1(OC2)C#C,0.7649,74.77,-0.2341,0.023,0.2572,0.1355,31.212,-421.760017,-421.752203,-421.751259,-421.791963,9
81158,OC1C2CC1(OC2)C#N,3.9045,69.27,-0.256,0.0037,0.2597,0.125204,29.183,-437.864799,-437.857345,-437.856401,-437.896544,9
81159,OC1C2CCC1(N2)C#N,3.4095,73.1,-0.2561,0.0091,0.2652,0.138266,29.877,-417.994708,-417.987084,-417.98614,-418.026586,9
81160,OC1C2CCC1(O2)C#C,1.824,74.64,-0.2464,0.0182,0.2646,0.135554,31.385,-421.770176,-421.762238,-421.761294,-421.80224,9
81161,OC1C2CCC1(O2)C#N,3.8141,69.16,-0.2724,-0.003,0.2694,0.125207,29.355,-437.87502,-437.867432,-437.866488,-437.906909,9
81162,CC1C2CC1(CC2)C=O,2.8179,82.73,-0.2432,-0.0217,0.2215,0.183479,32.721,-387.096393,-387.087986,-387.087042,-387.129431,9
81163,CC1C2CC1(CO2)C=O,1.7014,75.62,-0.2464,-0.0327,0.2137,0.159135,31.375,-423.010517,-423.002285,-423.001341,-423.043536,9
81164,CC1C2CC1(OC2)C=O,2.7363,75.52,-0.2464,-0.034,0.2125,0.158821,31.514,-423.012316,-423.004033,-423.003089,-423.045385,9
81165,CC1C2CCC1(O2)C=O,2.6599,75.07,-0.2532,-0.0354,0.2178,0.158795,31.622,-423.018819,-423.010459,-423.009515,-423.052119,9
81166,CN1C2CC1(CC2)C=O,2.1949,79.53,-0.221,-0.0314,0.1896,0.17126,32.167,-403.123196,-403.114879,-403.113935,-403.156084,9
81167,OC1C2CC1(CC2)C=O,2.8838,75.38,-0.2541,-0.0359,0.2182,0.160513,30.91,-423.025743,-423.017945,-423.017001,-423.057859,9
81168,OC1C2CC1(CO2)C=O,3.2505,68.28,-0.2434,-0.0331,0.2103,0.135691,30.138,-458.935116,-458.927212,-458.926267,-458.967638,9
81169,OC1C2CC1(OC2)C=O,2.0819,68.29,-0.25,-0.0489,0.201,0.13591,29.705,-458.93975,-458.93212,-458.931176,-458.971792,9
81170,OC1C2CCC1(N2)C=O,2.6076,72.2,-0.2496,-0.0361,0.2134,0.148362,30.878,-439.062421,-439.054395,-439.053451,-439.095036,9
81171,OC1C2CCC1(O2)C=O,1.2019,68.14,-0.2555,-0.0371,0.2183,0.135349,30.292,-458.947175,-458.939109,-458.938165,-458.980124,9
81172,CC1C2CC1(C2)NC=O,3.3146,80.46,-0.2469,0.0263,0.2732,0.171347,32.971,-403.129313,-403.120621,-403.119677,-403.163049,9
81173,CC1C2CC1(C2)OC=N,3.5547,82.21,-0.2551,0.0224,0.2775,0.170827,32.829,-403.099476,-403.09074,-403.089796,-403.133796,9
81174,CC1C2CC1(C2)OC=O,4.1755,77.47,-0.2749,0.0086,0.2836,0.158581,31.846,-423.002711,-422.994172,-422.993228,-423.03676,9
81175,CC1C2CC1(CC=O)C2,2.8201,84.22,-0.2462,-0.0202,0.2261,0.181559,33.673,-387.054416,-387.04543,-387.044486,-387.089034,9
81176,CC1C2CC1(CC=O)O2,3.1374,76.59,-0.2414,-0.0248,0.2166,0.15685,32.783,-422.969689,-422.960768,-422.959824,-423.004316,9
81177,CC1N2CC1(C2)NC=O,3.5722,76.75,-0.2378,0.019,0.2568,0.159628,32.222,-419.155771,-419.147084,-419.14614,-419.190015,9
81178,CC1N2CC1(C2)OC=N,2.4028,78.67,-0.2537,0.0166,0.2703,0.159124,32.082,-419.126698,-419.118028,-419.117084,-419.161045,9
81179,CC1N2CC1(C2)OC=O,2.5497,73.91,-0.2571,0.0026,0.2598,0.14697,31.068,-439.029501,-439.021056,-439.020112,-439.06343,9
81180,CC1N2CC1(CC=O)C2,2.2273,80.76,-0.232,-0.0268,0.2052,0.169953,32.906,-403.079107,-403.070192,-403.069248,-403.113854,9
81181,CN1C2CC1(CC=O)C2,2.9671,80.54,-0.2193,-0.026,0.1934,0.169235,33.198,-403.079341,-403.070451,-403.069507,-403.113715,9
81182,OC1C2CC1(C2)NC=O,2.1778,73.1,-0.2524,0.0225,0.2749,0.147815,31.719,-439.056829,-439.048454,-439.04751,-439.090368,9
81183,OC1C2CC1(C2)OC=N,4.4558,74.95,-0.2539,0.0267,0.2806,0.147399,31.605,-439.0283,-439.019906,-439.018962,-439.061771,9
81184,OC1C2CC1(C2)OC=O,5.2345,69.93,-0.2699,0.0082,0.2781,0.135064,30.665,-458.930862,-458.922606,-458.921662,-458.9643,9
81185,OC1C2CC1(CC=O)C2,2.5389,76.85,-0.2451,-0.0228,0.2224,0.158052,32.457,-422.981874,-422.973179,-422.972234,-423.016175,9
81186,OC1C2CC1(CC=O)O2,3.9003,69.49,-0.2456,-0.0249,0.2208,0.13326,31.543,-458.896622,-458.887976,-458.887032,-458.930976,9
81187,CC1C2CC11C=CCC21,0.2704,88.17,-0.2309,0.0152,0.2461,0.184808,31.054,-349.888266,-349.880911,-349.879967,-349.919515,9
81188,CC1C2CC11C=CCN21,1.3262,85.0,-0.2038,0.0106,0.2145,0.17222,30.689,-365.921607,-365.914281,-365.913337,-365.95283,9
81189,CC1C2CC11N=COC21,1.533,75.45,-0.2511,0.0047,0.2558,0.149554,28.337,-401.872664,-401.865756,-401.864812,-401.903628,9
81190,CC1C2OC11C=CCC21,2.2361,80.68,-0.2299,-0.0005,0.2295,0.159853,30.145,-385.797377,-385.790122,-385.789178,-385.828536,9
81191,OC1C2CC11C=CCC21,1.3071,80.6,-0.2243,0.0118,0.2361,0.161305,29.87,-385.815292,-385.808212,-385.807267,-385.846272,9
81192,OC1C2CC11C=CCN21,1.9278,77.64,-0.2074,0.0098,0.2172,0.148661,29.498,-401.848596,-401.84151,-401.840566,-401.879576,9
81193,OC1C2CC11N=COC21,0.7093,68.13,-0.2427,0.001,0.2436,0.126059,27.058,-437.800283,-437.793712,-437.792767,-437.830878,9
81194,OC1C2NC11C=CCC21,2.4521,77.21,-0.2294,0.0018,0.2312,0.150137,28.62,-401.851768,-401.845056,-401.844112,-401.882436,9
81195,OC1C2OC11C=CCC21,2.1498,73.32,-0.2353,-0.0054,0.23,0.136982,28.285,-421.726253,-421.719536,-421.718592,-421.756954,9
81196,CC1C2CC11CC(=O)C21,2.7868,81.46,-0.2408,-0.0221,0.2187,0.158838,30.972,-385.792473,-385.784767,-385.783823,-385.824413,9
81197,CC1C2CC11NC(=O)C21,3.5282,77.52,-0.2479,0.0017,0.2496,0.148199,30.014,-401.848821,-401.841377,-401.840432,-401.880468,9
81198,CC1C2CC11OC(=N)C21,2.7674,78.73,-0.2624,0.0083,0.2706,0.147607,30.135,-401.820613,-401.813143,-401.812199,-401.852266,9
81199,CC1C2CC11OC(=O)C21,4.2619,73.3,-0.2665,-0.01,0.2566,0.135531,29.169,-421.723976,-421.71664,-421.715696,-421.755593,9
81200,CC1C2OC11CC(=O)C21,3.7784,76.84,-0.2491,-0.0632,0.1859,0.135388,30.965,-421.885646,-421.877358,-421.876414,-421.918861,9
81201,CC1N2CC11CC(=O)C21,3.1498,78.08,-0.2254,-0.0367,0.1887,0.146689,30.606,-401.809953,-401.802229,-401.801285,-401.841955,9
81202,CC1N2CC11NC(=O)C21,3.6811,74.62,-0.2338,-0.0167,0.2171,0.135857,29.74,-417.866597,-417.859107,-417.858163,-417.89833,9
81203,CC1N2CC11OC(=N)C21,2.6272,75.9,-0.2408,-0.0135,0.2272,0.135211,29.987,-417.839354,-417.831789,-417.830845,-417.871133,9
81204,CC1N2CC11OC(=O)C21,3.5875,70.47,-0.2489,-0.0306,0.2183,0.123148,29.012,-437.742091,-437.734666,-437.733722,-437.773824,9
81205,CN1C2CC11CC(=O)C21,1.9718,77.98,-0.2212,-0.0309,0.1903,0.146191,30.639,-401.816807,-401.809214,-401.80827,-401.848411,9
81206,OC1C2CC11CC(=O)C21,2.2246,74.31,-0.2431,-0.0241,0.219,0.135349,29.705,-421.720254,-421.712865,-421.711921,-421.751848,9
81207,OC1C2CC11NC(=O)C21,3.1733,70.21,-0.2504,-0.0006,0.2498,0.124633,28.767,-437.776046,-437.768914,-437.76797,-437.807349,9
81208,OC1C2CC11OC(=N)C21,1.8039,71.29,-0.2552,0.0047,0.26,0.124041,28.89,-437.747832,-437.740693,-437.739749,-437.779114,9
81209,OC1C2CC11OC(=O)C21,3.0097,65.95,-0.2681,-0.0137,0.2544,0.112007,27.884,-457.651191,-457.644203,-457.643259,-457.682417,9
81210,OC1C2NC11CC(=O)C21,2.8221,70.82,-0.2415,-0.0377,0.2038,0.123921,28.754,-437.750471,-437.743346,-437.742402,-437.781902,9
81211,OC1C2OC11CC(=O)C21,1.394,66.86,-0.2549,-0.0461,0.2088,0.110622,28.493,-457.622606,-457.615464,-457.61452,-457.65406,9
81212,CC1C2CC11CC=CC21,0.2893,87.88,-0.2373,0.0181,0.2554,0.18462,31.013,-349.89155,-349.884189,-349.883244,-349.922806,9
81213,CC1C2CC11OC=NC21,1.6758,75.17,-0.2537,0.0064,0.2602,0.149476,28.372,-401.870955,-401.864041,-401.863097,-401.901923,9
81214,CC1C2OC11CC=CC21,1.9766,80.3,-0.2319,0.0046,0.2365,0.159644,30.16,-385.799936,-385.792657,-385.791713,-385.831116,9
81215,OC1C2CC11CC=CC21,1.5124,80.37,-0.2417,0.0142,0.256,0.16113,29.813,-385.819015,-385.811937,-385.810993,-385.849982,9
81216,OC1C2CC11OC=NC21,1.6033,67.9,-0.2566,0.0047,0.2613,0.125905,27.152,-437.797381,-437.790759,-437.789815,-437.82803,9
81217,OC1C2OC11CC=CC21,2.0382,72.9,-0.247,-0.0004,0.2466,0.13684,28.242,-421.729162,-421.722449,-421.721505,-421.759848,9
81218,CC1C2CC11CCC1C2,0.0803,89.48,-0.2549,0.0883,0.3432,0.208717,32.524,-351.11364,-351.106004,-351.10506,-351.145064,9
81219,CC1C2CC11CCC1O2,1.651,82.1,-0.2343,0.0731,0.3074,0.184428,31.235,-387.028476,-387.021039,-387.020095,-387.059807,9
81220,CC1C2CC11COC1C2,1.817,82.03,-0.2441,0.073,0.3171,0.184758,30.916,-387.025862,-387.018454,-387.01751,-387.057186,9
81221,CC1C2CC11OCC1C2,1.7895,81.74,-0.2374,0.0798,0.3173,0.184921,30.954,-387.027559,-387.02016,-387.019216,-387.058877,9
81222,CC1C2CC11OCC1O2,0.8682,74.59,-0.2396,0.0531,0.2926,0.160381,29.745,-422.937892,-422.93067,-422.929725,-422.96913,9
81223,CC1C2CC3CCC13O2,1.8327,81.56,-0.2326,0.0775,0.3101,0.184579,31.281,-387.028054,-387.020667,-387.019723,-387.059225,9
81224,CC1C2CC3OCC13O2,1.1444,74.26,-0.2455,0.0551,0.3006,0.159966,29.97,-422.9364,-422.929032,-422.928088,-422.967825,9
81225,CN1C2CC11COC1C2,1.3086,78.69,-0.2166,0.0766,0.2932,0.172692,30.217,-403.062593,-403.055327,-403.054383,-403.093736,9
81226,OC1C2CC11CCC1C2,1.4772,82.0,-0.2426,0.0733,0.316,0.185024,31.496,-387.038074,-387.030595,-387.029651,-387.069411,9
81227,OC1C2CC11CCC1O2,0.8385,74.94,-0.2328,0.0599,0.2927,0.161,29.938,-422.953435,-422.946343,-422.945399,-422.984382,9
81228,OC1C2CC11COC1C2,2.0399,74.8,-0.2461,0.0617,0.3078,0.161251,29.694,-422.951372,-422.944254,-422.943309,-422.982401,9
81229,OC1C2CC11OCC1C2,3.1184,74.54,-0.2388,0.0653,0.304,0.161359,29.705,-422.950996,-422.943926,-422.942981,-422.981946,9
81230,OC1C2CC11OCC1O2,0.621,67.22,-0.2421,0.0377,0.2798,0.136835,28.486,-458.862327,-458.855438,-458.854494,-458.893187,9
81231,OC1C2CC3CCC13O2,1.8212,74.87,-0.2369,0.0598,0.2967,0.160804,30.173,-422.958602,-422.951364,-422.95042,-422.989687,9
81232,OC1C2CC3OCC13N2,3.2663,71.86,-0.2404,0.0607,0.301,0.149533,29.074,-438.985076,-438.978025,-438.977081,-439.01605,9
81233,OC1C2CC3OCC13O2,2.2862,67.77,-0.2494,0.0477,0.297,0.136533,28.629,-458.862474,-458.855448,-458.854504,-458.893474,9
81234,CC1C2CC11CCCC21,0.282,89.54,-0.2594,0.0862,0.3456,0.208628,32.684,-351.102731,-351.094809,-351.093864,-351.134863,9
81235,CC1C2CC11CCOC21,1.5071,82.41,-0.246,0.09,0.3359,0.184402,31.162,-387.023081,-387.015381,-387.014437,-387.055078,9
81236,CC1C2CC11COCC21,1.5984,82.6,-0.241,0.0933,0.3342,0.184706,31.032,-387.017955,-387.010292,-387.009347,-387.049874,9
81237,CC1C2CC11OCCC21,1.3884,82.45,-0.237,0.088,0.325,0.184382,31.292,-387.021124,-387.0134,-387.012455,-387.053247,9
81238,CC1C2CC11OCOC21,0.8881,74.98,-0.2449,0.074,0.3189,0.160243,29.739,-422.940413,-422.932905,-422.931961,-422.972438,9
81239,CC1C2OC11CCCC21,2.0972,82.09,-0.2309,0.0756,0.3065,0.183644,31.833,-387.013707,-387.005835,-387.00489,-387.045979,9
81240,CC1C2OC11CCOC21,1.5706,75.05,-0.2393,0.0563,0.2955,0.159529,30.251,-422.929327,-422.921739,-422.920795,-422.961156,9
81241,CC1C2OC11COCC21,1.3874,75.27,-0.2444,0.0659,0.3103,0.159664,30.189,-422.925322,-422.917728,-422.916783,-422.957229,9
81242,CC1N2CC11COCC21,1.2995,79.09,-0.2244,0.0701,0.2944,0.17277,30.502,-403.038854,-403.03126,-403.030316,-403.070694,9
81243,CC1N2CC11OCCC21,1.1674,79.06,-0.2333,0.0634,0.2967,0.172499,30.747,-403.044647,-403.036952,-403.036008,-403.076827,9
81244,CN1C2CC11CCOC21,1.3213,79.26,-0.2022,0.0809,0.2832,0.172046,30.624,-403.046069,-403.038481,-403.037537,-403.077835,9
81245,OC1C2CC11CCCC21,1.443,81.96,-0.2461,0.0745,0.3206,0.185169,31.49,-387.030226,-387.022602,-387.021658,-387.062009,9
81246,OC1C2CC11CCCN21,1.7662,79.25,-0.2083,0.0755,0.2839,0.172846,30.975,-403.066083,-403.058487,-403.057543,-403.097896,9
81247,OC1C2CC11CCOC21,0.4606,75.02,-0.2421,0.078,0.3201,0.161087,29.871,-422.950506,-422.943113,-422.942169,-422.982155,9
81248,OC1C2CC11COCC21,2.0463,75.22,-0.2422,0.0761,0.3183,0.161306,29.769,-422.945448,-422.93808,-422.937136,-422.977039,9
81249,OC1C2CC11OCCC21,2.7222,75.0,-0.2373,0.0785,0.3158,0.160983,29.998,-422.94737,-422.939964,-422.93902,-422.979178,9
81250,OC1C2CC11OCOC21,1.651,67.59,-0.2421,0.0696,0.3116,0.136603,28.56,-458.866458,-458.859213,-458.858269,-458.898258,9
81251,OC1C2NC11CCOC21,2.3277,71.59,-0.2447,0.0599,0.3046,0.14984,28.716,-438.984635,-438.977582,-438.976638,-439.015985,9
81252,OC1C2NC11COCC21,2.4373,71.68,-0.2501,0.0689,0.319,0.149964,28.623,-438.979557,-438.972498,-438.971554,-439.011037,9
81253,OC1C2OC11CCCC21,2.1738,74.68,-0.2473,0.0627,0.31,0.16088,29.901,-422.943117,-422.935812,-422.934868,-422.974874,9
81254,OC1C2OC11CCOC21,1.5723,67.69,-0.2525,0.0419,0.2943,0.136578,28.429,-458.857257,-458.850192,-458.849248,-458.888647,9
81255,OC1C2OC11COCC21,1.4245,67.87,-0.2573,0.0498,0.3071,0.136805,28.304,-458.853533,-458.846481,-458.845537,-458.884995,9
81256,CC1C2CC1C(=O)C2=O,4.8913,73.29,-0.2258,-0.0718,0.154,0.136404,29.673,-421.839771,-421.832074,-421.831129,-421.871864,9
81257,CC1C2NC1C(=O)C2=O,3.818,70.91,-0.2212,-0.0783,0.1429,0.125188,28.742,-437.879344,-437.87181,-437.870866,-437.911316,9
81258,CC1C2OC1C(=O)C2=O,4.5024,66.34,-0.2287,-0.0867,0.142,0.111951,28.338,-457.751793,-457.744258,-457.743313,-457.783827,9
81259,CN1C2CC1C(=O)C2=O,5.1492,70.22,-0.2206,-0.0766,0.144,0.124025,29.179,-437.86036,-437.852691,-437.851747,-437.892453,9
81260,OC1C2CC1C(=O)C2=O,4.3335,66.12,-0.2321,-0.0796,0.1524,0.112829,28.419,-457.763088,-457.755712,-457.754768,-457.794857,9
81261,OC1C2NC1C(=O)C2=O,3.1778,63.69,-0.2324,-0.0907,0.1417,0.101782,27.256,-473.803261,-473.796166,-473.795222,-473.834852,9
81262,OC1C2OC1C(=O)C2=O,3.2513,59.2,-0.2403,-0.0994,0.1409,0.088485,26.906,-493.673899,-493.66677,-493.665826,-493.70559,9
81263,CC1C2CC(C2O)C1=O,2.0036,75.25,-0.2314,-0.009,0.2224,0.159878,31.996,-423.031441,-423.023306,-423.022362,-423.063746,9
81264,CC1C2CC(N2C)C1=O,3.3979,79.41,-0.2154,-0.0074,0.208,0.171162,32.636,-403.132736,-403.12437,-403.123426,-403.165269,9
81265,CC1C2CC1C(=O)C2C,3.0601,82.45,-0.228,-0.0026,0.2254,0.183385,33.252,-387.10668,-387.09821,-387.097266,-387.139334,9
81266,CC1C2CC1C(=O)C2O,2.4273,75.33,-0.2345,-0.015,0.2195,0.160078,31.782,-423.030398,-423.022314,-423.02137,-423.062715,9
81267,CC1C2CC1C(=O)N2C,3.7782,80.07,-0.2267,0.0315,0.2582,0.171958,32.387,-403.161076,-403.152545,-403.151601,-403.194229,9
81268,CC1C2CN1C(C)C2=O,2.0596,78.84,-0.2143,-0.0099,0.2044,0.171673,32.499,-403.134996,-403.126662,-403.125718,-403.167527,9
81269,CC1C2NC(C2O)C1=O,2.4055,71.82,-0.23,-0.0215,0.2084,0.148914,30.808,-439.07238,-439.06453,-439.063585,-439.104526,9
81270,CC1C2OC(C2O)C1=O,2.1354,67.83,-0.2376,-0.0278,0.2098,0.135715,30.397,-458.948269,-458.940409,-458.939465,-458.980489,9
81271,CC1C2OC1C(=O)C2C,2.9095,75.09,-0.2288,-0.0171,0.2118,0.15897,31.951,-423.024544,-423.016236,-423.015291,-423.05714,9
81272,CC1C2OC1C(=O)C2O,1.7212,68.05,-0.2372,-0.0297,0.2075,0.135497,30.581,-458.946618,-458.938609,-458.937665,-458.979024,9
81273,CN1C2CC(C2O)C1=O,2.7573,72.86,-0.2284,0.0293,0.2577,0.148379,31.178,-439.087281,-439.079016,-439.078072,-439.120231,9
81274,CN1C2CC1C(=O)C2O,4.3556,72.15,-0.2189,-0.021,0.1979,0.148123,30.944,-439.054511,-439.046624,-439.04568,-439.086665,9
81275,OC1C2CC1C(=O)C2O,1.7082,68.25,-0.2377,-0.021,0.2167,0.136526,30.541,-458.954844,-458.947068,-458.946124,-458.986884,9
81276,OC1C2NC1C(=O)C2O,2.0857,65.04,-0.2382,-0.0341,0.2041,0.125325,29.451,-474.994878,-474.987331,-474.986387,-475.026845,9
81277,OC1C2OC1C(=O)C2O,1.7009,61.1,-0.2399,-0.036,0.204,0.111663,29.485,-494.865347,-494.857556,-494.856612,-494.897596,9
81278,CC1C2CC1C(=O)C=C2,3.682,81.21,-0.2339,-0.0471,0.1868,0.161244,30.354,-385.91194,-385.904406,-385.903461,-385.943585,9
81279,CC1C2OC1C(=O)C=C2,3.6485,73.86,-0.2319,-0.0603,0.1715,0.136806,29.031,-421.82846,-421.821086,-421.820141,-421.860061,9
81280,CN1C2CC1C(=O)C=C2,3.8432,77.92,-0.2156,-0.0511,0.1645,0.148925,29.781,-401.935666,-401.928194,-401.92725,-401.967263,9
81281,OC1C2CC1C(=O)C=C2,4.3804,74.44,-0.2374,-0.0499,0.1874,0.137713,29.105,-421.837093,-421.829845,-421.8289,-421.868478,9
81282,OC1C2NC1C(=O)C=C2,3.2916,71.05,-0.2307,-0.0614,0.1693,0.126789,27.977,-437.877746,-437.870781,-437.869837,-437.908957,9
81283,OC1C2OC1C(=O)C=C2,4.6816,67.28,-0.2345,-0.0623,0.1722,0.113016,27.912,-457.749342,-457.742177,-457.741232,-457.780787,9
81284,CC1C2CC1C(=N)OC2,3.4147,80.4,-0.2508,0.0358,0.2866,0.17341,31.11,-403.159737,-403.151884,-403.15094,-403.191872,9
81285,CC1C2CC1C(=O)CC2,3.103,81.92,-0.2314,-0.0035,0.2278,0.184418,32.178,-387.117853,-387.109729,-387.108784,-387.150398,9
81286,CC1C2CC1C(=O)CN2,2.8385,78.38,-0.2153,-0.0081,0.2072,0.17285,31.779,-403.153143,-403.145025,-403.14408,-403.185803,9
81287,CC1C2CC1C(=O)CO2,2.6136,75.1,-0.2424,-0.0147,0.2277,0.159894,30.963,-423.032066,-423.024053,-423.023109,-423.064673,9
81288,CC1C2CC1C(=O)NC2,3.902,78.85,-0.2351,0.0372,0.2723,0.173961,31.306,-403.18803,-403.180166,-403.179222,-403.220099,9
81289,CC1C2CC1C(=O)OC2,4.6259,75.0,-0.2569,0.0186,0.2755,0.161279,30.157,-423.061101,-423.05342,-423.052476,-423.093076,9
81290,CC1C2CCC(=O)C1O2,2.9643,73.66,-0.2271,-0.0193,0.2078,0.160225,30.795,-423.03854,-423.030605,-423.029661,-423.070977,9
81291,CC1C2CNC(=O)C1O2,4.0763,70.89,-0.2319,0.0148,0.2468,0.149785,29.934,-439.106332,-439.098666,-439.097722,-439.138296,9
81292,CC1C2COC(=N)C1N2,3.7781,76.29,-0.2373,0.0267,0.2641,0.162229,30.323,-419.1954,-419.187727,-419.186783,-419.227333,9
81293,CC1C2COC(=N)C1O2,3.479,72.43,-0.2524,0.0137,0.266,0.149349,29.643,-439.079409,-439.071799,-439.070855,-439.11134500000003,9
81294,CC1C2COC(=O)C1N2,5.0852,71.0,-0.2403,0.0095,0.2498,0.150048,29.392,-439.095771,-439.08826,-439.087316,-439.127583,9
81295,CC1C2COC(=O)C1O2,4.4251,67.11,-0.2481,-0.0036,0.2445,0.137175,28.711,-458.978861,-458.971412,-458.970468,-459.010677,9
81296,CN1C2CC1C(=N)OC2,3.5857,77.27,-0.2212,0.0289,0.25,0.161379,30.411,-419.186987,-419.179266,-419.178322,-419.218944,9
81297,CN1C2CC1C(=O)CC2,3.2202,78.6,-0.2113,-0.0085,0.2028,0.172286,31.556,-403.146319,-403.138274,-403.13733,-403.178778,9
81298,CN1C2CC1C(=O)NC2,4.0731,75.7,-0.2141,0.0299,0.244,0.16187,30.64,-419.21465,-419.206895,-419.205951,-419.246591,9
81299,CN1C2CC1C(=O)OC2,4.9226,71.81,-0.2257,0.0118,0.2375,0.14921,29.481,-439.08728,-439.079709,-439.078765,-439.119137,9
81300,OC1C2CC1C(=N)OC2,2.1503,73.22,-0.2531,0.0304,0.2836,0.149917,29.833,-439.084038,-439.076496,-439.075551,-439.115899,9
81301,OC1C2CC1C(=O)CC2,1.8086,74.81,-0.2356,-0.0103,0.2253,0.160896,30.924,-423.042067,-423.034268,-423.033324,-423.07427,9
81302,OC1C2CC1C(=O)CN2,3.4544,71.07,-0.2183,-0.0138,0.2045,0.149326,30.538,-439.076334,-439.068539,-439.067594,-439.108574,9
81303,OC1C2CC1C(=O)CO2,2.7927,67.83,-0.2457,-0.0206,0.2252,0.136337,29.724,-458.95451,-458.946811,-458.945867,-458.986743,9
81304,OC1C2CC1C(=O)NC2,2.6974,71.71,-0.2387,0.0324,0.2711,0.150498,30.021,-439.112527,-439.104978,-439.104033,-439.144305,9
81305,OC1C2CC1C(=O)OC2,3.4037,67.95,-0.2602,0.0133,0.2735,0.137778,28.884,-458.985174,-458.977803,-458.976859,-459.016869,9
81306,OC1C2CCC(=O)C1N2,3.0149,70.78,-0.2217,-0.0101,0.2116,0.149429,30.281,-439.082545,-439.074804,-439.073859,-439.11472,9
81307,OC1C2CCC(=O)C1O2,2.365,66.8,-0.2278,-0.0198,0.2081,0.136687,29.523,-458.965461,-458.957813,-458.956869,-458.997605,9
81308,OC1C2CNC(=O)C1N2,3.576,67.56,-0.2351,0.0132,0.2483,0.139607,28.885,-455.15119,-455.143977,-455.143033,-455.182647,9
81309,OC1C2CNC(=O)C1O2,3.4599,64.04,-0.2309,0.0128,0.2437,0.126104,28.753,-475.032034,-475.024577,-475.023633,-475.063845,9
81310,OC1C2COC(=N)C1N2,2.9168,69.02,-0.2448,0.0131,0.2578,0.138833,28.932,-455.123069,-455.115766,-455.114822,-455.154706,9
81311,OC1C2COC(=N)C1O2,2.7244,65.26,-0.2607,-0.0008,0.26,0.12599,28.189,-475.005244,-474.998036,-474.997092,-475.036839,9
81312,OC1C2COC(=O)C1N2,5.1292,64.28,-0.2407,0.008,0.2487,0.126252,28.248,-475.0225,-475.015175,-475.014231,-475.054206,9
81313,OC1C2COC(=O)C1O2,4.3743,60.37,-0.2484,-0.005,0.2433,0.113489,27.504,-494.904123,-494.896908,-494.895964,-494.93576,9
81314,CC1C2CC1C(=C2)C#C,1.0,91.97,-0.2133,-0.021,0.1923,0.159405,32.433,-348.69792,-348.689862,-348.688918,-348.73015,9
81315,CC1C2CC1C(=C2)C#N,4.8634,84.97,-0.2466,-0.0458,0.2008,0.149429,30.117,-364.803918,-364.796273,-364.795329,-364.835959,9
81316,CC1C2NC1C(=C2)C#N,3.8648,81.56,-0.2399,-0.0559,0.184,0.138105,29.365,-380.843641,-380.836114,-380.83517,-380.875602,9
81317,CC1C2OC1C(=C2)C#C,1.7307,84.22,-0.2262,-0.0349,0.1913,0.135083,31.081,-384.616176,-384.608318,-384.607374,-384.648284,9
81318,CC1C2OC1C(=C2)C#N,4.4003,77.39,-0.2598,-0.0607,0.1991,0.124987,28.821,-400.720391,-400.712929,-400.711985,-400.752319,9
81319,CN1C2CC1C(=C2)C#C,1.3809,88.69,-0.2123,-0.0262,0.1861,0.147038,31.845,-364.721696,-364.71372,-364.712776,-364.753847,9
81320,CN1C2CC1C(=C2)C#N,4.9997,81.67,-0.2293,-0.0514,0.1779,0.136992,29.583,-380.826858,-380.819281,-380.818336,-380.858828,9
81321,OC1C2CC1C(=C2)C#C,1.6417,84.83,-0.216,-0.0231,0.193,0.135864,31.195,-384.625739,-384.617959,-384.617015,-384.657704,9
81322,OC1C2CC1C(=C2)C#N,5.1022,78.05,-0.2487,-0.0477,0.201,0.125807,28.925,-400.731444,-400.724056,-400.723112,-400.763243,9
81323,OC1C2NC1C(=C2)C#C,1.5498,81.35,-0.2217,-0.0345,0.1872,0.125214,29.774,-400.670422,-400.663047,-400.662102,-400.702096,9
81324,OC1C2NC1C(=C2)C#N,3.7093,74.76,-0.2517,-0.0595,0.1923,0.115084,27.533,-416.774873,-416.767893,-416.766949,-416.806364,9
81325,OC1C2OC1C(=C2)C#C,0.9756,77.17,-0.2351,-0.0402,0.1949,0.112082,29.279,-420.545765,-420.538431,-420.537487,-420.577436,9
81326,OC1C2OC1C(=C2)C#N,4.9394,70.85,-0.2629,-0.0614,0.2015,0.101093,27.784,-436.642608,-436.635251,-436.634306,-436.674582,9
81327,CC1(C)CC2CC1C2O,1.4851,84.41,-0.2435,0.0735,0.317,0.206264,36.216,-388.280631,-388.271723,-388.270778,-388.313232,9
81328,CC1(C)CC2OC1C2O,1.5243,77.17,-0.2522,0.083,0.3352,0.182493,34.334,-424.208308,-424.199831,-424.198887,-424.240572,9
81329,CC1(C)OC2CC1C2O,0.6705,77.76,-0.2285,0.0698,0.2983,0.181988,34.899,-424.204438,-424.195728,-424.194784,-424.23698,9
81330,CC1(O)CC2CC1C2O,1.492,77.5,-0.2482,0.073,0.3212,0.182541,35.056,-424.21152,-424.202901,-424.201956,-424.243831,9
81331,CC1(O)CC2OC1C2O,2.6042,70.29,-0.2506,0.0687,0.3193,0.158593,33.284,-460.132971,-460.124686,-460.123742,-460.165108,9
81332,CC1C2CC(C)(C)C1O2,1.7169,84.42,-0.2404,0.0827,0.3231,0.206113,35.756,-388.278241,-388.269404,-388.26846,-388.310806,9
81333,CC1C2CC(C)(O)C1O2,1.6271,77.49,-0.2415,0.0718,0.3134,0.182148,34.755,-424.210356,-424.201696,-424.200751,-424.242768,9
81334,CC1C2CC1C(C)(C)C2,0.1164,92.12,-0.2785,0.087,0.3655,0.230122,37.177,-352.356532,-352.347468,-352.346524,-352.389227,9
81335,CC1C2CC1C(C)(C)O2,1.4997,85.23,-0.2308,0.0903,0.3211,0.205463,36.169,-388.279621,-388.270575,-388.269631,-388.312545,9
81336,CC1C2CC1C(C)(O)C2,1.1988,85.14,-0.2531,0.0772,0.3303,0.206356,36.076,-388.287669,-388.278854,-388.27791,-388.320129,9
81337,CC1=C(C)C2CC1C2O,1.3896,85.58,-0.2093,0.0294,0.2387,0.182022,34.927,-387.070503,-387.061525,-387.06058,-387.103579,9
81338,CC1=C(C)C2NC1C2O,2.3526,81.78,-0.2099,0.0185,0.2284,0.171446,33.521,-403.115697,-403.107056,-403.106112,-403.148584,9
81339,CC1=C(C)C2OC1C2O,1.8541,77.95,-0.2253,0.0129,0.2381,0.158329,33.054,-422.992631,-422.984013,-422.983069,-423.025555,9
81340,CC1C2CC1C(C)=C2C,0.153,92.92,-0.2014,0.0337,0.2351,0.205533,36.137,-351.142529,-351.13324,-351.132296,-351.175902,9
81341,CC1C2OC1C(C)=C2C,1.904,85.19,-0.2141,0.0189,0.233,0.181286,34.828,-387.062293,-387.053162,-387.052218,-387.095623,9
81342,CC1=CCC2CC1C2O,1.345,83.94,-0.2211,0.0276,0.2488,0.184005,33.144,-387.092599,-387.084419,-387.083474,-387.124691,9
81343,CC1=CCC2OC1C2O,1.2658,76.42,-0.2302,0.0088,0.239,0.159982,31.583,-423.014154,-423.006226,-423.005282,-423.046165,9
81344,CC1C2CC1C(C)=CC2,0.1915,91.16,-0.2188,0.0315,0.2502,0.207455,34.41,-351.167011,-351.158527,-351.157582,-351.199388,9
81345,CC1C2CC=C(C)C1O2,1.7099,83.0,-0.2258,0.0143,0.2401,0.183285,33.048,-387.088371,-387.080033,-387.079089,-387.120756,9
81346,NC1=NCC2OC1C2O,2.789,69.65,-0.2225,0.0182,0.2408,0.1378,30.328,-455.123722,-455.116125,-455.115181,-455.155335,9
81347,CC1C2CC(C2O)C1C,1.5644,84.17,-0.2418,0.0725,0.3143,0.206756,35.841,-388.279269,-388.270361,-388.269416,-388.312008,9
81348,CC1C2CC(C2O)C1O,1.4551,77.46,-0.2488,0.0665,0.3153,0.183389,34.427,-424.208676,-424.200075,-424.199131,-424.241164,9
81349,CC1C2CC1C(C)C2C,0.0123,91.83,-0.276,0.0877,0.3638,0.230407,36.887,-352.355789,-352.346657,-352.345713,-352.388729,9
81350,CC1C2CC1C(O)C2C,1.2097,84.88,-0.2542,0.0712,0.3253,0.206822,35.688,-388.283699,-388.274763,-388.273819,-388.316539,9
81351,CC1C2CC1C(O)C2O,2.0987,77.27,-0.2552,0.0625,0.3177,0.183986,33.716,-424.213385,-424.205037,-424.204093,-424.245716,9
81352,CC1C2OC(C2O)C1C,1.7105,76.73,-0.2505,0.0701,0.3206,0.183135,33.936,-424.204432,-424.195941,-424.194997,-424.236919,9
81353,CC1C2OC(C2O)C1O,1.5751,69.91,-0.2473,0.056,0.3033,0.159368,32.836,-460.130174,-460.121778,-460.120834,-460.162743,9
81354,CC1C2OC1C(C)C2C,1.668,84.32,-0.239,0.0807,0.3198,0.206221,35.559,-388.279714,-388.270753,-388.269809,-388.312582,9
81355,CC1C2OC1C(O)C2C,1.821,77.42,-0.2417,0.06,0.3017,0.182562,34.396,-424.20639,-424.197589,-424.196645,-424.239221,9
81356,CC1C2OC1C(O)C2O,2.0334,70.12,-0.2396,0.047,0.2866,0.159743,32.454,-460.134458,-460.12622,-460.125276,-460.16684,9
81357,OC1C2CC1C(O)C2O,1.2696,70.17,-0.247,0.0532,0.3002,0.160414,32.569,-460.137631,-460.129515,-460.128571,-460.169809,9
81358,OC1C2NC1C(O)C2O,3.5651,66.61,-0.24,0.0438,0.2838,0.149416,31.429,-476.179388,-476.171545,-476.170601,-476.211422,9
81359,OC1C2OC1C(O)C2O,2.6454,62.68,-0.2492,0.0372,0.2863,0.13642,30.955,-496.05769,-496.049858,-496.048914,-496.089781,9
81360,CC1C2CC1C(C)C=C2,0.1908,90.07,-0.2287,0.0221,0.2508,0.207748,34.238,-351.160314,-351.151975,-351.151031,-351.192462,9
81361,CC1C2CC1C(O)C=C2,1.6976,82.69,-0.2391,0.0081,0.2472,0.18431,33.018,-387.086143,-387.078034,-387.07709,-387.118157,9
81362,CC1C2OC1C(C)C=C2,1.6891,82.53,-0.2313,0.0064,0.2377,0.183423,32.912,-387.082964,-387.074752,-387.073808,-387.11514,9
81363,CC1C2OC1C(O)C=C2,1.7639,75.46,-0.2353,-0.0014,0.2339,0.159766,31.807,-423.005396,-422.997317,-422.996373,-423.037565,9
81364,CC1C=CC2CC1C2O,1.1235,83.01,-0.2293,0.0186,0.2479,0.184216,32.999,-387.085986,-387.077931,-387.076987,-387.117896,9
81365,CC1C=CC2OC1C2O,1.3664,75.26,-0.2364,-0.0006,0.2357,0.160121,31.468,-423.007644,-422.999805,-422.998861,-423.039555,9
81366,OC1C2CC1C(O)C=C2,2.2236,75.92,-0.2361,0.0078,0.2439,0.160557,31.906,-423.009636,-423.0017,-423.000756,-423.041547,9
81367,OC1C2NC1C(O)C=C2,3.3036,72.07,-0.2279,-0.0047,0.2232,0.149608,30.836,-439.051128,-439.043446,-439.042502,-439.082903,9
81368,OC1C2OC1C(O)C=C2,2.9401,68.47,-0.2368,-0.0042,0.2326,0.136073,30.646,-458.926277,-458.918441,-458.917496,-458.958245,9
81369,CC1C2CC1C(C)CC2,0.0886,91.63,-0.2683,0.0829,0.3512,0.231771,35.624,-352.367789,-352.359086,-352.358142,-352.400361,9
81370,CC1C2CC1C(C)CO2,1.4486,84.59,-0.2323,0.0835,0.3157,0.207517,34.324,-388.284635,-388.276116,-388.275172,-388.317088,9
81371,CC1C2CC1C(C)OC2,1.3704,84.98,-0.2393,0.0866,0.3259,0.207142,34.354,-388.288564,-388.279851,-388.278907,-388.321768,9
81372,CC1C2CC1C(O)CC2,1.6209,84.15,-0.2541,0.0707,0.3247,0.208118,34.536,-388.293383,-388.284862,-388.283918,-388.325901,9
81373,CC1C2CC1C(O)CO2,1.5404,77.25,-0.2352,0.0699,0.3051,0.183776,33.221,-424.209453,-424.201094,-424.20015,-424.24189,9
81374,CC1C2CCC(C)C1O2,1.686,83.81,-0.2323,0.0719,0.3043,0.207688,34.342,-388.291263,-388.282643,-388.281698,-388.32391,9
81375,CC1C2CCC(O)C1O2,1.8533,76.71,-0.2375,0.0663,0.3038,0.184002,33.209,-424.216096,-424.207572,-424.206627,-424.248964,9
81376,CC1C2CN1C(C)CO2,0.4327,81.37,-0.2085,0.0794,0.2878,0.195622,33.644,-404.315025,-404.306623,-404.305679,-404.347385,9
81377,CC1C2COC(C)C1O2,1.3441,77.41,-0.2307,0.0766,0.3073,0.183617,32.705,-424.213576,-424.205368,-424.204423,-424.245725,9
81378,CC1CCC2CC1C2O,1.5549,84.13,-0.243,0.0727,0.3157,0.207964,34.675,-388.291076,-388.282523,-388.281579,-388.32356,9
81379,CC1CCC2OC1C2O,1.3607,76.94,-0.2456,0.0785,0.3241,0.184211,32.889,-424.220504,-424.212332,-424.211388,-424.252739,9
81380,CC1COC2CC1C2O,0.7432,77.38,-0.2307,0.0734,0.304,0.183903,33.152,-424.208181,-424.199924,-424.19898,-424.240394,9
81381,CC1OCC2CC1C2O,1.3943,77.75,-0.2449,0.0777,0.3226,0.183682,33.124,-424.213029,-424.204672,-424.203727,-424.245576,9
81382,CC1OCC2NC1C2O,0.9588,73.72,-0.2374,0.0787,0.3161,0.172942,31.954,-440.256013,-440.247954,-440.24701,-440.288362,9
81383,CC1OCC2OC1C2O,0.3372,70.54,-0.2425,0.0817,0.3242,0.159908,31.391,-460.139699,-460.131766,-460.130822,-460.171783,9
81384,OC1C2CC1C(O)CC2,2.1983,77.16,-0.2485,0.0726,0.3211,0.184592,33.238,-424.217341,-424.209148,-424.208204,-424.249505,9
81385,OC1C2CC1C(O)CO2,2.4733,70.33,-0.2368,0.0689,0.3057,0.160299,31.904,-460.133057,-460.125057,-460.124113,-460.165072,9
81386,OC1C2CCC(O)C1O2,2.5001,69.16,-0.2334,0.0458,0.2792,0.161492,31.132,-460.14613,-460.138394,-460.137449,-460.178023,9
81387,CC1C2CC(C#C)C1O2,1.3638,80.14,-0.2439,0.049,0.2929,0.159729,32.002,-385.837151,-385.829133,-385.828189,-385.86933,9
81388,CC1C2CC(C#N)C1O2,2.935,74.88,-0.2668,0.029,0.2958,0.149443,29.926,-401.945664,-401.937995,-401.937051,-401.977695,9
81389,CC1C2CC1C(C2)C#C,0.9025,88.57,-0.252,0.0544,0.3063,0.183559,33.513,-349.91608,-349.907774,-349.90683,-349.948521,9
81390,CC1C2CC1C(C2)C#N,4.381,83.06,-0.3003,0.0353,0.3356,0.173414,31.353,-366.025319,-366.017387,-366.016443,-366.05759,9
81391,CC1C2CC1C(N2)C#N,5.1436,79.53,-0.2428,0.0305,0.2733,0.161782,30.835,-382.058438,-382.050592,-382.049648,-382.090649,9
81392,CC1C2CC1C(O2)C#C,1.9063,81.49,-0.243,0.0354,0.2784,0.159129,32.164,-385.83086,-385.822758,-385.821814,-385.863171,9
81393,CC1C2CC1C(O2)C#N,4.8124,76.0,-0.2655,0.0149,0.2804,0.148838,30.107,-401.937484,-401.929735,-401.928791,-401.969629,9
81394,CC1C2CN1C(C2)C#N,4.8833,79.59,-0.2492,0.0204,0.2696,0.161686,30.572,-382.05148,-382.04371,-382.042766,-382.083567,9
81395,CC1C2CN1CC2C#N,3.5688,79.47,-0.2445,0.0291,0.2735,0.161978,30.452,-382.054086,-382.046349,-382.045405,-382.086221,9
81396,CN1C2CC1C(C2)C#N,4.0468,79.99,-0.2273,0.0345,0.2619,0.161361,30.708,-382.053687,-382.045863,-382.044919,-382.085848,9
81397,OC1C2CC(C#C)C1O2,2.0313,73.32,-0.2434,0.0549,0.2984,0.135816,30.927,-421.76305,-421.755165,-421.75422,-421.795197,9
81398,OC1C2CC(C#N)C1N2,3.9137,71.78,-0.2515,0.0354,0.2869,0.138445,29.378,-417.992489,-417.984927,-417.983982,-418.024441,9
81399,OC1C2CC(C#N)C1O2,2.7614,67.86,-0.2685,0.0304,0.2988,0.125621,28.736,-437.874301,-437.86683,-437.865885,-437.906204,9
81400,OC1C2CC1C(C2)C#C,1.0904,80.7,-0.2478,0.0493,0.2971,0.159761,32.492,-385.839339,-385.831211,-385.830267,-385.871661,9
81401,OC1C2CC1C(C2)C#N,3.146,75.37,-0.2665,0.0301,0.2966,0.149599,30.336,-401.947883,-401.940136,-401.939192,-401.980021,9
81402,OC1C2CC1C(N2)C#N,5.436,72.0,-0.241,0.0255,0.2666,0.138181,29.607,-417.982425,-417.974884,-417.97394,-418.014319,9
81403,OC1C2CC1C(O2)C#C,1.1738,73.82,-0.2407,0.0301,0.2707,0.135621,30.89,-421.754789,-421.747008,-421.746063,-421.786768,9
81404,OC1C2CC1C(O2)C#N,4.749,68.47,-0.2606,0.0095,0.2701,0.125303,28.835,-437.860876,-437.853449,-437.852504,-437.892686,9
81405,CC1C2CC(C=O)C1O2,1.9655,74.18,-0.2462,-0.0267,0.2195,0.159343,30.89,-423.01355,-423.005447,-423.004503,-423.046385,9
81406,CC1C2CC1C(C2)C=O,3.1772,83.35,-0.2424,-0.0183,0.2241,0.183663,32.313,-387.092678,-387.084374,-387.08343,-387.125728,9
81407,CC1C2CC1C(O2)C=O,3.6368,75.88,-0.2399,-0.0267,0.2132,0.159155,30.86,-423.007956,-422.999907,-422.998962,-423.040613,9
81408,CC1C2CC1N(C2)C=O,4.5371,81.41,-0.2298,0.0395,0.2693,0.172684,31.269,-403.158905,-403.150775,-403.14983,-403.192479,9
81409,OC1C2CC(C=O)C1O2,2.6649,68.1,-0.2559,-0.0545,0.2014,0.136919,28.626,-458.947233,-458.939829,-458.938885,-458.979584,9
81410,OC1C2CC1C(C2)C=O,1.0905,75.28,-0.2478,-0.0251,0.2227,0.159989,31.083,-423.018208,-423.010167,-423.009223,-423.050902,9
81411,OC1C2CC1C(O2)C=O,3.2046,67.89,-0.2407,-0.0336,0.2071,0.13534,29.819,-458.933375,-458.925468,-458.924524,-458.966743,9
81412,OC1C2CC1N(C2)C=O,3.8231,74.01,-0.2304,0.0346,0.265,0.14917,29.997,-439.083595,-439.075796,-439.074852,-439.116876,9
81413,CC1C2CC1C(C=O)=C2,3.6131,84.65,-0.2449,-0.0565,0.1884,0.160037,30.82,-385.876822,-385.868933,-385.867989,-385.909236,9
81414,CC1C2OC1C(C=O)=C2,3.5246,76.64,-0.2521,-0.0699,0.1822,0.135498,29.602,-421.793103,-421.785345,-421.784401,-421.82549,9
81415,CN1C2CC1C(C=O)=C2,3.6391,81.01,-0.2202,-0.0618,0.1584,0.147696,30.254,-401.899742,-401.89193,-401.890986,-401.932077,9
81416,OC1C2CC1C(C=O)=C2,4.3416,77.84,-0.2457,-0.058,0.1877,0.136391,29.642,-421.804511,-421.79688,-421.795936,-421.836678,9
81417,OC1C2NC1C(C=O)=C2,3.4142,74.27,-0.2457,-0.0689,0.1768,0.125656,28.273,-437.847652,-437.840398,-437.839454,-437.879562,9
81418,OC1C2OC1C(C=O)=C2,4.5644,70.2,-0.253,-0.0704,0.1825,0.111634,28.559,-457.715311,-457.707665,-457.706721,-457.747724,9
81419,CC12CC1C1CC2C1O,1.3879,80.91,-0.2461,0.0778,0.3239,0.184663,32.327,-387.055099,-387.047496,-387.046551,-387.086392,9
81420,CC12CC1C1OC2C1O,1.9367,74.12,-0.2474,0.0626,0.31,0.159736,31.387,-422.978715,-422.970927,-422.969983,-423.010435,9
81421,CC12CN1C1CC2C1O,2.0052,77.59,-0.2338,0.0879,0.3217,0.172935,31.324,-403.097492,-403.09011,-403.089166,-403.128607,9
81422,CC12NC1C1CC2C1O,1.5619,77.46,-0.2279,0.0695,0.2974,0.173068,31.613,-403.098341,-403.090823,-403.089879,-403.129625,9
81423,CC12NC1C1NC2C1O,3.0823,74.87,-0.2107,0.067,0.2777,0.160798,31.307,-419.127569,-419.119865,-419.11892,-419.159157,9
81424,CC12NC1C1OC2C1O,3.2317,70.66,-0.2209,0.0583,0.2793,0.148029,30.684,-439.012725,-439.005022,-439.004078,-439.04444,9
81425,CC12OC1C1CC2C1O,0.5199,73.37,-0.254,0.0636,0.3176,0.160159,31.029,-422.983923,-422.976425,-422.975481,-423.015274,9
81426,CC12OC1C1NC2C1O,3.8738,70.72,-0.2341,0.0603,0.2944,0.14796,30.665,-439.013356,-439.005702,-439.004758,-439.04498,9
81427,CC12OC1C1OC2C1O,3.6601,66.63,-0.2401,0.05,0.29,0.135176,30.03,-458.897369,-458.889724,-458.888779,-458.929109,9
81428,CC1C2CC1C1(C)CC21,0.1145,88.98,-0.2399,0.0977,0.3377,0.207584,33.973,-351.122572,-351.11444,-351.113496,-351.154427,9
81429,CC1C2CC1C1(C)CN21,1.5071,85.55,-0.222,0.0958,0.3178,0.195708,33.275,-367.161843,-367.153787,-367.152843,-367.193695,9
81430,CC1C2CC1C1(C)OC21,1.7459,81.4,-0.2445,0.0929,0.3374,0.18325,32.547,-387.053555,-387.04561,-387.044666,-387.085345,9
81431,CC1C2CC1C1(O)CC21,1.2609,81.66,-0.2417,0.0843,0.326,0.183893,32.863,-387.045808,-387.037953,-387.037009,-387.077402,9
81432,CC1C2OC1C1(C)CC21,1.5592,81.46,-0.2405,0.0928,0.3332,0.183315,32.679,-387.045344,-387.037372,-387.036428,-387.077124,9
81433,CC1C2OC1C1(C)NC21,1.4872,78.12,-0.2282,0.08,0.3082,0.17164,31.951,-403.087918,-403.080054,-403.07911,-403.119655,9
81434,CC1C2OC1C1(C)OC21,0.2407,73.96,-0.2363,0.0736,0.3099,0.158843,31.307,-422.97209,-422.964293,-422.963349,-423.003822,9
81435,CC1C2OC1C1(O)CC21,2.7584,74.15,-0.2405,0.0764,0.3169,0.15951100000000001,31.583,-422.965724,-422.95803,-422.957086,-422.997235,9
81436,CN1C2CC1C1(C)NC21,2.0965,82.35,-0.1915,0.0819,0.2734,0.183692,32.605,-383.195168,-383.187047,-383.186103,-383.227472,9
81437,CN1C2CC1C1(C)OC21,1.6733,78.17,-0.2015,0.0833,0.2847,0.170887,31.941,-403.082238,-403.074142,-403.073198,-403.114729,9
81438,OC1C2CC1C1(O)CC21,0.873,74.09,-0.247,0.075,0.322,0.160215,31.792,-422.969895,-422.962279,-422.961335,-423.001265,9
81439,OC1C2OC1C1(O)CC21,1.1196,66.5,-0.2481,0.0737,0.3218,0.136697,29.705,-458.894905,-458.887821,-458.886877,-458.925876,9
81440,CC1C2CC1C1(CC1)C2,0.2459,89.62,-0.2543,0.0962,0.3505,0.207868,33.427,-351.135766,-351.12773,-351.126786,-351.167769,9
81441,CC1C2CC1C1(CC1)O2,1.576,82.78,-0.2187,0.0911,0.3098,0.183282,32.321,-387.054033,-387.04617,-387.045226,-387.085915,9
81442,CC1C2CC1C1(CO1)C2,1.7732,82.23,-0.2521,0.0903,0.3424,0.183995,31.764,-387.062006,-387.05424,-387.053296,-387.093868,9
81443,CC1C2CC3(CC3)C1O2,1.7313,81.5,-0.2398,0.0875,0.3273,0.183671,32.102,-387.05718,-387.049312,-387.048368,-387.089124,9
81444,CC1C2CC3(CN3)C1O2,1.8403,77.82,-0.2364,0.0752,0.3116,0.172491,31.2,-403.098324,-403.090593,-403.089649,-403.130205,9
81445,CC1C2CC3(CO3)C1O2,0.6161,74.25,-0.2429,0.0791,0.3221,0.159865,30.403,-422.981931,-422.974359,-422.973415,-423.013658,9
81446,OC1C2CC1C1(CC1)C2,1.4491,81.95,-0.2385,0.0724,0.3109,0.184081,32.415,-387.059579,-387.05173,-387.050786,-387.091453,9
81447,OC1C2CC1C1(CC1)O2,0.8399,75.31,-0.219,0.0672,0.2861,0.159831,31.037,-422.978418,-422.970877,-422.969933,-423.009964,9
81448,OC1C2CC1C1(CO1)C2,2.0344,74.81,-0.2538,0.071,0.3248,0.160465,30.521,-422.986744,-422.979276,-422.978332,-423.018311,9
81449,OC1C2CC3(CC3)C1O2,1.8748,74.74,-0.244,0.0653,0.3093,0.160083,30.89,-422.984,-422.976354,-422.97541,-423.015788,9
81450,OC1C2CC3(CN3)C1O2,2.1242,70.31,-0.2464,0.0642,0.3106,0.149482,29.566,-439.027399,-439.020128,-439.019184,-439.058819,9
81451,OC1C2CC3(CO3)C1O2,1.7508,66.75,-0.253,0.0638,0.3168,0.136401,29.096,-458.910618,-458.903361,-458.902417,-458.942046,9
81452,CC1C2CC1C1CC1C2,0.0942,87.85,-0.2507,0.0891,0.3398,0.209135,32.509,-351.1446,-351.136945,-351.136,-351.176028,9
81453,CC1C2CC1C1CC1O2,1.3894,80.86,-0.2285,0.0869,0.3153,0.184735,31.266,-387.059143,-387.051694,-387.05075,-387.090441,9
81454,CC1C2CC1C1OC1C2,1.702,80.54,-0.2595,0.0888,0.3483,0.185081,30.838,-387.074849,-387.067469,-387.066525,-387.106101,9
81455,CC1C2CC3CC3C1O2,1.6264,79.98,-0.2365,0.0779,0.3144,0.185535,30.974,-387.060759,-387.053324,-387.052379,-387.092135,9
81456,CC1C2CC3NC3C1O2,1.3519,76.88,-0.2349,0.0676,0.3025,0.173947,30.168,-403.107334,-403.100013,-403.099069,-403.138656,9
81457,CC1C2CC3OC3C1O2,0.5749,72.87,-0.2444,0.0593,0.3037,0.161046,29.464,-422.992331,-422.98508,-422.984136,-423.023642,9
81458,CC1C2CN1C1CC1O2,0.2753,77.6,-0.2069,0.0889,0.2959,0.172827,30.543,-403.085343,-403.078033,-403.077089,-403.116522,9
81459,CC1C2CN3CC3C1O2,2.5638,77.04,-0.2187,0.0711,0.2898,0.173515,30.143,-403.092996,-403.085662,-403.084717,-403.124347,9
81460,OC1C2CC1C1CC1C2,1.3513,80.59,-0.2472,0.08,0.3271,0.185635,31.29,-387.06931,-387.061934,-387.06099,-387.100481,9
81461,OC1C2CC1C1CC1O2,0.2066,73.61,-0.2295,0.0711,0.3006,0.161271,30.011,-422.983264,-422.976122,-422.975178,-423.014251,9
81462,OC1C2CC1C1CN1C2,1.5361,77.45,-0.2205,0.0752,0.2957,0.17375,30.423,-403.103183,-403.095934,-403.094989,-403.13427,9
81463,OC1C2CC1C1OC1C2,1.9225,73.25,-0.2531,0.0763,0.3294,0.161506,29.676,-422.999221,-422.992086,-422.991142,-423.030266,9
81464,OC1C2CC1N1CC1C2,2.517,77.37,-0.2195,0.0743,0.2938,0.173644,30.526,-403.103788,-403.096504,-403.09556,-403.134902,9
81465,OC1C2CC3CC3C1O2,1.8205,73.19,-0.2394,0.0593,0.2987,0.161793,29.824,-422.992252,-422.984992,-422.984048,-423.023495,9
81466,OC1C2CC3NC3C1O2,3.0323,69.3,-0.2411,0.0569,0.298,0.151379,27.691,-439.04583,-439.039312,-439.038367,-439.076359,9
81467,OC1C2CC3OC3C1O2,1.8223,65.37,-0.2525,0.0461,0.2986,0.138447,27.254,-458.927252,-458.92074,-458.919796,-458.95781,9
81468,OC1C2CN3CC3C1O2,3.0585,70.32,-0.2169,0.0534,0.2703,0.149824,28.969,-439.02498,-439.01785,-439.016905,-439.056134,9
81469,CC1C2CC1C1CC2C1,0.0911,88.19,-0.2662,0.0914,0.3576,0.210305,31.213,-351.100841,-351.093701,-351.092757,-351.131835,9
81470,CC1C2CC1C1CC2O1,1.3927,80.72,-0.2362,0.0753,0.3116,0.186107,29.76,-387.031485,-387.024606,-387.023662,-387.062257,9
81471,CC1C2OC1C1CC2C1,1.5116,80.84,-0.2369,0.0757,0.3126,0.185984,29.745,-387.034834,-387.027964,-387.027019,-387.065564,9
81472,CC1C2OC1C1CC2O1,0.0597,73.43,-0.2221,0.0555,0.2777,0.161532,28.446,-422.96215,-422.955462,-422.954518,-422.992775,9
81473,CN1C2CC1C1CC2O1,1.4516,77.47,-0.1952,0.0565,0.2517,0.173724,29.125,-403.059224,-403.052217,-403.051273,-403.090661,9
81474,OC1C2CC1C1CC2C1,1.5694,80.45,-0.2427,0.0755,0.3182,0.186662,30.142,-387.026678,-387.019777,-387.018833,-387.057426,9
81475,OC1C2CC1C1CC2O1,1.1935,73.16,-0.2362,0.0716,0.3077,0.162423,28.674,-422.957962,-422.951342,-422.950398,-422.988453,9
81476,OC1C2NC1C1CC2O1,3.078,69.51,-0.2238,0.0528,0.2766,0.151374,27.386,-439.003551,-438.997317,-438.996373,-439.033738,9
81477,OC1C2OC1C1CC2C1,1.6318,73.16,-0.2519,0.0649,0.3168,0.162984,28.064,-422.962032,-422.955667,-422.954723,-422.992309,9
81478,OC1C2OC1C1CC2O1,1.6142,65.85,-0.2341,0.0451,0.2792,0.138447,26.815,-458.887989,-458.881791,-458.880847,-458.918182,9
81479,CC1C2CC1C1CCC21,0.0511,88.23,-0.273,0.0922,0.3651,0.209164,31.89,-351.133764,-351.126269,-351.125325,-351.165146,9
81480,CC1C2CC1C1OCC21,1.7271,80.91,-0.2427,0.0857,0.3283,0.185604,30.047,-387.05784,-387.050658,-387.049714,-387.089017,9
81481,CC1C2OC1C1CCC21,1.6491,80.66,-0.2426,0.0837,0.3262,0.184981,30.54,-387.055684,-387.04837,-387.047425,-387.086975,9
81482,CC1C2OC1C1OCC21,1.2878,73.35,-0.2441,0.0698,0.3139,0.161325,28.735,-422.977479,-422.970464,-422.969519,-423.008581,9
81483,OC1C2CC1C1CCC21,1.5997,80.6,-0.2436,0.0733,0.3169,0.185571,30.812,-387.057311,-387.050038,-387.049094,-387.088501,9
81484,OC1C2CC1C1OCC21,0.6174,73.52,-0.2433,0.0761,0.3193,0.162046,28.857,-422.982611,-422.975718,-422.974774,-423.013496,9
81485,OC1C2OC1C1CCC21,1.737,73.09,-0.2523,0.0741,0.3264,0.162013,28.843,-422.980716,-422.973899,-422.972955,-423.011579,9
81486,OC1C2OC1C1OCC21,1.7551,65.88,-0.2521,0.057,0.3091,0.138153,27.14,-458.901525,-458.894963,-458.894019,-458.93225,9
81487,CC1(C#C)C2CC1C2O,1.8287,82.31,-0.2492,0.034,0.2833,0.158116,34.101,-385.799784,-385.791322,-385.790378,-385.832145,9
81488,CC1(C#C)C2NC1C2O,0.6752,78.88,-0.2461,0.029,0.2752,0.146576,33.282,-401.838059,-401.829747,-401.828803,-401.870275,9
81489,CC1(C#C)C2OC1C2O,2.0629,74.76,-0.2506,0.0222,0.2728,0.133356,32.958,-421.716187,-421.707868,-421.706924,-421.748454,9
81490,CC1(C#N)C2CC1C2O,4.7104,76.8,-0.2708,0.0338,0.3046,0.147276,32.465,-401.904266,-401.895835,-401.894891,-401.936856,9
81491,CC1(C#N)C2NC1C2O,4.3461,73.63,-0.2587,0.0278,0.2866,0.135482,31.801,-417.94106,-417.932702,-417.931757,-417.973623,9
81492,CC1(C#N)C2OC1C2O,3.1941,69.56,-0.2648,0.0211,0.286,0.122515,31.357,-437.818334,-437.810074,-437.80913,-437.850769,9
81493,CC1C2CC1C2(C)C#C,0.7491,90.16,-0.2495,0.0508,0.3002,0.181137,35.878,-349.869778,-349.860701,-349.859757,-349.902841,9
81494,CC1C2CC1C2(C)C#N,4.2805,84.38,-0.2961,0.0325,0.3286,0.170948,33.757,-365.979496,-365.970761,-365.969817,-366.012429,9
81495,CC1C2CC1C2(N)C#N,3.1813,81.05,-0.264,0.0292,0.2932,0.160116,33.233,-382.027493,-382.018957,-382.018013,-382.060147,9
81496,CC1C2CC1C2(O)C#C,0.994,82.92,-0.2512,0.0373,0.2885,0.157586,34.588,-385.800002,-385.791263,-385.790319,-385.832687,9
81497,CC1C2CC1C2(O)C#N,3.5063,77.27,-0.2872,0.0188,0.3059,0.147315,32.486,-401.907132,-401.898771,-401.897827,-401.939616,9
81498,CC1C2CN1C2(C)C#C,1.668,86.94,-0.2258,0.0331,0.2589,0.169361,35.154,-365.894686,-365.885655,-365.884711,-365.927861,9
81499,CC1C2CN1C2(C)C#N,4.5173,81.16,-0.2466,0.0137,0.2603,0.159045,33.109,-382.002443,-381.993746,-381.992801,-382.035476,9
81500,CC1C2NC1C2(C)C#N,3.795,81.07,-0.2529,0.0227,0.2756,0.159283,33.123,-382.016459,-382.007807,-382.006862,-382.049321,9
81501,CC1C2NC1C2(N)C#N,2.9165,77.88,-0.2521,0.02,0.272,0.148425,32.612,-398.064146,-398.055674,-398.054729,-398.096766,9
81502,CC1C2NC1C2(O)C#C,1.8507,79.71,-0.24,0.0271,0.2671,0.146042,33.869,-401.83802,-401.82936,-401.828415,-401.870671,9
81503,CC1C2NC1C2(O)C#N,2.8519,74.21,-0.2586,0.0081,0.2667,0.135655,31.822,-417.943753,-417.935464,-417.93452,-417.976197,9
81504,CC1C2OC1C2(C)C#C,2.1116,82.84,-0.2436,0.0436,0.2872,0.156286,34.816,-385.785298,-385.776332,-385.775388,-385.818283,9
81505,CC1C2OC1C2(C)C#N,5.238,77.23,-0.2631,0.024,0.2871,0.146091,32.704,-401.893831,-401.885219,-401.884275,-401.926651,9
81506,CC1C2OC1C2(N)C#N,4.2941,73.91,-0.2592,0.0209,0.2801,0.135264,32.181,-417.941141,-417.932696,-417.931752,-417.973759,9
81507,CC1C2OC1C2(O)C#C,1.5075,75.85,-0.2461,0.0296,0.2757,0.132703,33.533,-421.714549,-421.705857,-421.704913,-421.74729,9
81508,CC1C2OC1C2(O)C#N,4.1151,70.37,-0.2674,0.0095,0.2769,0.122461,31.417,-437.820216,-437.811937,-437.810993,-437.852683,9
81509,CN1C2CC1C2(C)C#C,0.8091,87.19,-0.2063,0.0401,0.2463,0.168515,35.418,-365.885794,-365.876606,-365.875662,-365.91974,9
81510,CN1C2CC1C2(C)C#N,3.6032,81.35,-0.2245,0.0199,0.2444,0.158196,33.342,-381.994825,-381.9859,-381.984955,-382.02906,9
81511,CN1C2CC1C2(N)C#N,2.4493,78.0,-0.2185,0.0179,0.2364,0.147147,32.951,-398.04412,-398.035336,-398.034392,-398.077899,9
81512,CN1C2CC1C2(O)C#C,1.8079,80.27,-0.2069,0.0287,0.2356,0.144831,34.275,-401.819642,-401.810754,-401.80981,-401.852746,9
81513,CN1C2CC1C2(O)C#N,2.4879,74.62,-0.2247,0.0094,0.2341,0.134522,32.203,-417.925757,-417.917262,-417.916318,-417.95861,9
81514,NC1(C#C)C2OC1C2O,2.0339,71.13,-0.2433,0.0185,0.2617,0.122633,32.375,-437.761555,-437.753481,-437.752537,-437.793544,9
81515,NC1(C#N)C2CC1C2O,3.658,73.42,-0.2641,0.0306,0.2946,0.136431,31.929,-417.952109,-417.943855,-417.942911,-417.98447,9
81516,NC1(C#N)C2NC1C2O,4.5817,70.15,-0.2496,0.0252,0.2747,0.124832,31.184,-433.986622,-433.978584,-433.97764,-434.018761,9
81517,NC1(C#N)C2OC1C2O,3.3288,66.15,-0.2572,0.0175,0.2747,0.111712,30.821,-453.863133,-453.855122,-453.854178,-453.895278,9
81518,NC1C2OC1C2(O)C#N,3.7429,67.04,-0.2507,0.0077,0.2584,0.111861,30.832,-453.866237,-453.858221,-453.857277,-453.898402,9
81519,OC1C2CC1C2(O)C#C,1.8667,75.11,-0.2485,0.035,0.2834,0.134079,33.379,-421.727246,-421.718777,-421.717833,-421.759663,9
81520,OC1C2CC1C2(O)C#N,3.9729,69.68,-0.274,0.0163,0.2903,0.123822,31.248,-437.833914,-437.825844,-437.8249,-437.866098,9
81521,OC1C2NC1C2(O)C#C,3.1587,71.74,-0.2499,0.0197,0.2696,0.123056,31.986,-437.767765,-437.759681,-437.758737,-437.79991,9
81522,OC1C2NC1C2(O)C#N,1.413,66.48,-0.2716,0.0002,0.2719,0.112603,29.97,-453.872761,-453.865039,-453.864095,-453.90471,9
81523,OC1C2OC1C2(O)C#C,2.1921,68.03,-0.2558,0.0201,0.2759,0.10971,31.69,-457.641851,-457.63371,-457.632765,-457.674121,9
81524,OC1C2OC1C2(O)C#N,2.5759,62.79,-0.2809,-0.0004,0.2805,0.0994,29.614,-473.746616,-473.738875,-473.73793,-473.778623,9
81525,CC1(C=O)C2CC1C2O,3.9448,76.48,-0.2313,-0.0002,0.2311,0.157844,33.043,-422.974383,-422.965913,-422.964969,-423.006998,9
81526,CC1(C=O)C2NC1C2O,4.0469,73.28,-0.2381,-0.0071,0.231,0.146103,32.417,-439.010558,-439.002115,-439.001171,-439.043243,9
81527,CC1(C=O)C2OC1C2O,1.117,68.97,-0.2411,-0.0146,0.2266,0.13299,32.062,-458.890107,-458.881616,-458.880672,-458.922926,9
81528,CC1C2CC1C2(C)C=O,2.6693,83.84,-0.2426,-0.0199,0.2227,0.181104,34.63,-387.045011,-387.035896,-387.034952,-387.078694,9
81529,CC1C2CC1C2(O)C=O,2.4268,77.76,-0.2588,-0.0401,0.2188,0.158589,32.658,-422.98202,-422.973706,-422.972762,-423.014632,9
81530,CC1C2CN1C2(C)C=O,3.6978,80.56,-0.2322,-0.0261,0.2061,0.169368,33.869,-403.06871,-403.059707,-403.058763,-403.102379,9
81531,CC1C2NC1C2(O)C=O,2.3254,73.5,-0.2314,-0.0457,0.1857,0.146098,32.72,-439.01327,-439.004634,-439.00369,-439.046382,9
81532,CC1C2OC1C2(C)C=O,3.077,76.92,-0.2335,-0.0254,0.2081,0.156792,33.489,-422.965729,-422.956836,-422.955891,-422.999157,9
81533,CC1C2OC1C2(O)C=O,1.5472,70.38,-0.2501,-0.0445,0.2056,0.133796,31.463,-458.901994,-458.893837,-458.892893,-458.934437,9
81534,CN1C2CC1C2(C)C=O,2.5163,81.26,-0.2093,-0.0239,0.1854,0.168753,34.028,-403.061288,-403.052269,-403.051325,-403.094905,9
81535,CN1C2CC1C2(O)C=O,1.5146,74.62,-0.2134,-0.0498,0.1636,0.145872,32.259,-439.001379,-438.992977,-438.992033,-439.034408,9
81536,OC1C2CC1C2(O)C=O,1.8867,70.35,-0.2615,-0.0403,0.2212,0.135128,31.41,-458.910373,-458.902365,-458.90142,-458.942642,9
81537,OC1C2NC1C2(O)C=O,2.1826,65.99,-0.2444,-0.0512,0.1932,0.123192,30.753,-474.943797,-474.935769,-474.934825,-474.97634,9
81538,OC1C2OC1C2(O)C=O,0.9626,63.15,-0.2621,-0.0489,0.2132,0.110745,29.664,-494.829413,-494.821792,-494.820848,-494.861389,9
81539,CC1C2CC1C21CCC1,0.104,90.39,-0.2758,0.0947,0.3705,0.206955,33.64,-351.095856,-351.087533,-351.086589,-351.128524,9
81540,CC1C2CC1C21CCO1,1.6359,83.12,-0.233,0.0965,0.3295,0.183211,32.002,-387.025058,-387.01695,-387.016006,-387.057675,9
81541,CC1C2CC1C21COC1,2.0484,82.65,-0.241,0.0808,0.3217,0.18311,31.86,-387.01462,-387.006483,-387.005539,-387.047289,9
81542,CC1C2CN1C21COC1,2.6088,79.24,-0.2342,0.0739,0.3081,0.171402,31.16,-403.042848,-403.034855,-403.033911,-403.075293,9
81543,CC1C2OC1C21CCC1,1.8447,83.13,-0.2309,0.0845,0.3155,0.182319,32.544,-387.011271,-387.00308,-387.002136,-387.043836,9
81544,CC1C2OC1C21CCO1,3.3846,75.99,-0.236,0.0758,0.3117,0.158514,30.856,-422.935155,-422.927214,-422.926269,-422.967603,9
81545,CC1C2OC1C21COC1,1.9845,75.49,-0.2429,0.0733,0.3162,0.158552,30.719,-422.928434,-422.920435,-422.919491,-422.961074,9
81546,CN1C2CC1C21CCO1,1.9853,80.09,-0.2119,0.0832,0.2951,0.171097,31.398,-403.046737,-403.038708,-403.037764,-403.079255,9
81547,CN1C2CC1C21COC1,0.8247,79.35,-0.2148,0.075,0.2898,0.170981,31.242,-403.035937,-403.027927,-403.026983,-403.06842,9
81548,OC1C2CC1C21CCC1,1.523,82.42,-0.2489,0.0734,0.3223,0.183429,32.453,-387.022645,-387.014617,-387.013673,-387.055011,9
81549,OC1C2CC1C21CCO1,0.7989,75.18,-0.2326,0.0667,0.2993,0.159676,30.817,-422.950066,-422.942248,-422.941303,-422.982429,9
81550,OC1C2CC1C21COC1,1.9588,74.82,-0.2452,0.0634,0.3086,0.159602,30.662,-422.940751,-422.932902,-422.931958,-422.973151,9
81551,OC1C2NC1C21CCO1,2.6104,71.8,-0.2377,0.0703,0.308,0.148779,29.458,-438.989811,-438.98234,-438.981396,-439.021982,9
81552,OC1C2NC1C21COC1,1.0699,71.42,-0.2519,0.0593,0.3112,0.148651,29.314,-438.979138,-438.971645,-438.9707,-439.01136,9
81553,OC1C2OC1C21CCC1,1.979,75.25,-0.2469,0.0676,0.3146,0.159406,30.687,-422.939502,-422.931856,-422.930912,-422.971607,9
81554,OC1C2OC1C21CCO1,2.8011,68.13,-0.2426,0.0553,0.2979,0.135414,29.093,-458.861627,-458.854183,-458.853239,-458.893728,9
81555,OC1C2OC1C21COC1,0.3362,67.78,-0.2535,0.0565,0.3099,0.135522,28.912,-458.856017,-458.84853,-458.847586,-458.888293,9
81556,CC(=O)C1C2CC1C2O,2.1698,76.29,-0.2361,-0.0109,0.2252,0.158072,32.839,-422.988963,-422.980205,-422.979261,-423.022937,9
81557,CC(=O)C1C2NC1C2O,3.5399,72.84,-0.2321,-0.0036,0.2285,0.146331,32.17,-439.023062,-439.014405,-439.01346,-439.057078,9
81558,CC(=O)C1C2OC1C2O,2.9013,69.13,-0.2371,-0.0136,0.2235,0.133401,31.758,-458.899304,-458.890718,-458.889773,-458.933301,9
81559,CC(=O)N1C2CC1C2O,3.0468,73.24,-0.2371,0.0073,0.2444,0.1467,31.789,-439.04278,-439.034365,-439.033421,-439.076001,9
81560,CC1C2CC1C2C(C)=O,2.4519,83.66,-0.2364,-0.0128,0.2235,0.181527,34.17,-387.059788,-387.050687,-387.049743,-387.094167,9
81561,CC1C2CC1C2C(N)=O,3.2746,79.95,-0.2384,0.0282,0.2666,0.171303,33.836,-403.131542,-403.122619,-403.121675,-403.165727,9
81562,CC1C2CC1N2C(C)=O,3.7146,81.37,-0.2273,0.0196,0.2469,0.169767,33.499,-403.111145,-403.10214,-403.101196,-403.145145,9
81563,CC1C2CC1N2C(N)=O,3.368,77.21,-0.2301,0.044,0.274,0.159881,32.685,-419.176278,-419.167822,-419.166877,-419.209308,9
81564,CC1C2CN1C2C(C)=O,1.6342,79.94,-0.2368,-0.019,0.2178,0.169595,33.525,-403.085375,-403.076328,-403.075384,-403.119803,9
81565,CC1C2CN1C2C(N)=O,4.2221,77.04,-0.2274,0.0163,0.2437,0.159459,33.201,-419.154008,-419.145059,-419.144115,-419.188497,9
81566,CC1C2C[NH+]1C2C([O-])=O,10.5424,73.5,-0.1921,0.02,0.2121,0.148139,30.734,-439.005365,-438.997222,-438.996277,-439.038506,9
81567,CC1C2[NH2+]C1C2C([O-])=O,12.8547,75.79,-0.1812,-0.0033,0.1779,0.147424,31.246,-438.999252,-438.990946,-438.990002,-439.033169,9
81568,CC1C2OC1C2C(C)=O,1.7601,76.34,-0.2363,-0.0251,0.2113,0.15678,33.119,-422.974127,-422.965159,-422.964215,-423.008477,9
81569,CC1C2OC1C2C(N)=O,2.8524,73.08,-0.2377,0.0129,0.2506,0.146678,32.743,-439.046297,-439.037459,-439.036514,-439.080775,9
81570,CN1C2CC1C2C(C)=O,2.4857,80.83,-0.2172,-0.0134,0.2039,0.169026,33.646,-403.080068,-403.0711,-403.070156,-403.113912,9
81571,CN1C2CC1C2C(N)=O,3.3383,76.75,-0.2134,0.0278,0.2412,0.158734,33.426,-419.151622,-419.142685,-419.141741,-419.185431,9
81572,C[NH+]1C2CC1C2C([O-])=O,10.5733,72.39,-0.1825,0.0127,0.1952,0.148396,30.517,-438.99721,-438.988966,-438.988022,-439.03081,9
81573,NC(=O)C1C2CC1C2O,3.8918,72.81,-0.2368,0.0277,0.2645,0.147825,32.535,-439.060499,-439.051815,-439.050871,-439.094588,9
81574,NC(=O)C1C2NC1C2O,5.0744,70.0,-0.2307,0.0305,0.2612,0.136994,31.103,-455.098751,-455.090605,-455.089661,-455.132136,9
81575,NC(=O)C1C2OC1C2O,3.8387,65.74,-0.2363,0.023,0.2593,0.12378,30.887,-474.975483,-474.967309,-474.966365,-475.008873,9
81576,NC(=O)N1C2CC1C2O,3.4035,69.45,-0.2343,0.0278,0.2621,0.136837,30.898,-455.108383,-455.100574,-455.09963,-455.14053,9
81577,[NH3+]C1C2CC1C2C([O-])=O,15.6361,75.09,-0.1584,-0.0322,0.1262,0.148532,30.866,-438.980256,-438.972133,-438.971188,-439.01356,9
81578,[NH3+]C1C2NC1C2C([O-])=O,14.2816,70.49,-0.1634,-0.0124,0.151,0.137193,29.492,-455.03127,-455.023587,-455.022642,-455.064098,9
81579,[NH3+]C1C2OC1C2C([O-])=O,14.3982,66.9,-0.1699,-0.0241,0.1457,0.123955,29.347,-474.903473,-474.895764,-474.89482,-474.936313,9
81580,OC1C2[NH2+]C1C2C([O-])=O,12.0302,67.3,-0.1824,0.0026,0.185,0.124142,29.938,-474.930942,-474.92291,-474.921966,-474.965157,9
81581,CC1C2CC1C2C1CC1,0.1968,90.02,-0.2681,0.0951,0.3632,0.207022,33.881,-351.086942,-351.078427,-351.077482,-351.120391,9
81582,CC1C2CC1C2C1CO1,1.466,83.12,-0.2606,0.0967,0.3573,0.183038,32.161,-387.010282,-387.002003,-387.001059,-387.043562,9
81583,CC1C2CC1C2N1CC1,1.0577,87.13,-0.2208,0.0958,0.3166,0.195199,32.996,-367.122227,-367.113888,-367.112944,-367.15538,9
81584,CC1C2CN1C2C1CN1,2.1579,83.1,-0.2306,0.0776,0.3081,0.184415,32.059,-383.155424,-383.147194,-383.14625,-383.188519,9
81585,CC1C2CN1C2C1CO1,1.639,79.79,-0.2264,0.0856,0.312,0.171558,31.384,-403.036284,-403.02816,-403.027216,-403.069235,9
81586,CC1C2OC1C2C1CC1,2.0375,82.39,-0.2328,0.0815,0.3143,0.182375,32.806,-387.00246,-386.994096,-386.993151,-387.035623,9
81587,CC1C2OC1C2C1CO1,1.6726,75.6,-0.2384,0.0839,0.3223,0.158406,31.055,-422.925742,-422.917611,-422.916667,-422.958972,9
81588,CC1C2OC1C2N1CC1,2.0294,79.6,-0.231,0.0774,0.3084,0.170431,31.931,-403.037471,-403.029227,-403.028283,-403.070609,9
81589,CN1C2CC1C2N1CC1,2.0944,85.33,-0.1938,0.0949,0.2887,0.182712,32.441,-383.146746,-383.138433,-383.137489,-383.17979,9
81590,OC1C2CC1C2C1CC1,1.4043,82.29,-0.2507,0.0759,0.3265,0.183475,32.709,-387.014564,-387.006363,-387.005419,-387.047537,9
81591,OC1C2CC1C2C1CO1,3.0373,75.42,-0.251,0.0745,0.3254,0.15954,30.945,-422.937559,-422.92961,-422.928666,-422.970467,9
81592,OC1C2CC1C2N1CC1,2.1591,79.6,-0.2241,0.0793,0.3034,0.171641,31.794,-403.050037,-403.041953,-403.041009,-403.08303,9
81593,OC1C2CC1N2C1CC1,0.9595,80.01,-0.203,0.0742,0.2773,0.17088,32.332,-403.039334,-403.031189,-403.030244,-403.072159,9
81594,OC1C2NC1C2N1CC1,2.6425,76.0,-0.2325,0.0783,0.3109,0.160742,30.425,-419.089673,-419.082009,-419.081065,-419.122109,9
81595,OC1C2OC1C2C1CC1,2.0261,74.76,-0.2492,0.0685,0.3176,0.1594,30.961,-422.931792,-422.923963,-422.923019,-422.96458,9
81596,OC1C2OC1C2C1CN1,1.8268,71.22,-0.2519,0.0552,0.307,0.148362,29.931,-438.970497,-438.962865,-438.961921,-439.002936,9
81597,OC1C2OC1C2C1CO1,2.8061,67.97,-0.2553,0.0672,0.3225,0.135505,29.167,-458.854837,-458.847295,-458.846351,-458.887442,9
81598,OC1C2OC1C2N1CC1,2.0683,71.97,-0.2379,0.0619,0.2998,0.14756,30.073,-438.965946,-438.958283,-438.957339,-438.998422,9
81599,CC1C2CC1C2CC#C,0.7822,89.29,-0.2563,0.0594,0.3157,0.182049,34.537,-349.868787,-349.859933,-349.858988,-349.902597,9
81600,CC1C2CC1C2CC#N,4.1704,84.19,-0.3046,0.0391,0.3437,0.171894,32.391,-365.977926,-365.96946,-365.968515,-366.011552,9
81601,CC1C2CC1N2CC#C,1.4595,86.61,-0.2195,0.0493,0.2687,0.169576,34.003,-365.893324,-365.884552,-365.883608,-365.926981,9
81602,CC1C2CC1N2CC#N,4.7087,81.55,-0.2393,0.0282,0.2675,0.159361,31.886,-382.001577,-381.993178,-381.992234,-382.035095,9
81603,CC1C2CN1C2CC#N,3.4671,80.85,-0.2425,0.0311,0.2736,0.160151,31.701,-382.003107,-381.994691,-381.993746,-382.036829,9
81604,CC1C2OC1C2CC#C,1.6652,81.68,-0.2389,0.0515,0.2903,0.15735,33.428,-385.783878,-385.77515,-385.774206,-385.817697,9
81605,CC1C2OC1C2CC#N,3.8273,76.75,-0.254,0.0305,0.2845,0.147109,31.326,-401.891853,-401.8835,-401.882556,-401.925502,9
81606,CN1C2CC1C2CC#N,3.5663,80.43,-0.2175,0.0329,0.2504,0.159488,31.853,-381.993583,-381.985094,-381.98415,-382.027539,9
81607,OC1C2CC1C2CC#C,1.4762,81.36,-0.2557,0.0552,0.3109,0.158522,33.349,-385.795784,-385.787219,-385.786274,-385.829324,9
81608,OC1C2CC1C2CC#N,3.9631,76.35,-0.2682,0.0346,0.3028,0.148341,31.22,-401.904357,-401.896176,-401.895232,-401.937707,9
81609,OC1C2CC1N2CC#C,1.5007,78.8,-0.2225,0.0459,0.2684,0.146136,32.724,-401.820108,-401.81165,-401.810706,-401.853397,9
81610,OC1C2CC1N2CC#N,3.8967,73.56,-0.238,0.0215,0.2595,0.135881,30.789,-417.924908,-417.916761,-417.915817,-417.958112,9
81611,OC1C2NC1C2CC#N,3.1882,73.08,-0.265,0.0289,0.2939,0.137393,29.821,-417.943776,-417.935984,-417.935039,-417.9768,9
81612,OC1C2OC1C2CC#C,1.4588,73.85,-0.2546,0.0467,0.3013,0.134395,31.568,-421.712628,-421.704446,-421.703502,-421.74599,9
81613,OC1C2OC1C2CC#N,3.0871,69.01,-0.2708,0.0253,0.2961,0.124147,29.474,-437.819916,-437.812114,-437.81117,-437.85306,9
81614,CC1C2CC1C2CC=O,2.6834,84.35,-0.2472,-0.0192,0.228,0.181948,33.307,-387.046662,-387.037789,-387.036844,-387.081274,9
81615,CC1C2CC1C2NC=O,3.8804,82.52,-0.2455,0.0306,0.2761,0.171722,32.61,-403.12288,-403.114243,-403.113298,-403.157335,9
81616,CC1C2CC1C2OC=N,3.1778,83.1,-0.2565,0.0241,0.2806,0.171118,32.426,-403.094391,-403.085745,-403.084801,-403.128545,9
81617,CC1C2CC1C2OC=O,3.9234,78.72,-0.2774,0.0091,0.2865,0.158835,31.471,-422.997673,-422.989168,-422.988224,-423.032356,9
81618,CC1C2CC1N2CC=O,3.2806,81.57,-0.2299,-0.0206,0.2093,0.169248,32.97,-403.074104,-403.065259,-403.064314,-403.108418,9
81619,CC1C2CN1C2CC=O,3.7597,80.67,-0.2323,-0.0185,0.2137,0.170189,32.637,-403.072596,-403.063797,-403.062852,-403.107217,9
81620,CC1C2OC1C2CC=O,1.9154,77.06,-0.2447,-0.027,0.2176,0.157234,32.234,-422.96174,-422.953009,-422.952064,-422.996224,9
81621,CC1C2OC1C2NC=O,4.4415,75.13,-0.2514,0.0207,0.2721,0.146858,31.534,-439.036439,-439.027943,-439.026999,-439.070468,9
81622,CC1C2OC1C2OC=N,1.5114,75.89,-0.2532,0.0167,0.2699,0.146352,31.333,-439.007847,-438.99932,-438.998376,-439.042121,9
81623,CC1C2OC1C2OC=O,2.0738,71.3,-0.2609,-0.0009,0.2599,0.134054,30.381,-458.910758,-458.902402,-458.901458,-458.944782,9
81624,CN1C2CC1C2CC=O,2.1395,81.61,-0.212,-0.0245,0.1875,0.169322,32.903,-403.063029,-403.054071,-403.053127,-403.098045,9
81625,CN1C2CC1C2NC=O,2.9589,79.06,-0.2162,0.0235,0.2397,0.159344,32.052,-419.141007,-419.132409,-419.131465,-419.175171,9
81626,CN1C2CC1C2OC=N,3.1775,80.45,-0.2125,0.0194,0.232,0.158578,32.02,-419.113739,-419.105071,-419.104127,-419.148148,9
81627,CN1C2CC1C2OC=O,3.2415,75.77,-0.2197,0.0016,0.2213,0.14635,31.027,-439.016883,-439.00842,-439.007476,-439.050848,9
81628,OC1C2CC1C2CC=O,2.5701,76.9,-0.2506,-0.0232,0.2274,0.158462,32.106,-422.973148,-422.96456,-422.963616,-423.007605,9
81629,OC1C2CC1C2NC=O,2.535,74.59,-0.2509,0.0257,0.2767,0.14807,31.475,-439.049441,-439.041046,-439.040102,-439.084399,9
81630,OC1C2CC1C2OC=N,2.7493,75.67,-0.2563,0.0227,0.279,0.147629,31.198,-439.021905,-439.013553,-439.012609,-439.055843,9
81631,OC1C2CC1C2OC=O,3.1029,71.15,-0.2715,0.0068,0.2783,0.135388,30.212,-458.925224,-458.917056,-458.916112,-458.959092,9
81632,OC1C2CC1N2CC=O,3.5837,73.82,-0.2329,-0.0226,0.2103,0.145833,31.675,-439.000713,-438.992196,-438.991252,-439.034644,9
81633,OC1C2NC1C2NC=O,1.4258,71.14,-0.2573,0.0184,0.2757,0.137172,30.059,-455.089267,-455.081304,-455.08036,-455.12287,9
81634,OC1C2NC1C2OC=N,4.3443,72.26,-0.2604,0.0147,0.2751,0.136425,29.924,-455.05965,-455.051643,-455.050699,-455.093364,9
81635,OC1C2NC1C2OC=O,4.0365,67.75,-0.2675,-0.002,0.2656,0.124188,28.941,-474.962525,-474.954709,-474.953765,-474.996056,9
81636,OC1C2OC1C2CC=O,2.2913,69.37,-0.2571,-0.0316,0.2255,0.134313,30.377,-458.890182,-458.882005,-458.881061,-458.924178,9
81637,OC1C2OC1C2NC=O,2.8423,67.31,-0.2629,0.0153,0.2782,0.123926,29.713,-474.96419,-474.956233,-474.955288,-474.99781,9
81638,OC1C2OC1C2OC=N,2.9826,68.26,-0.2662,0.0122,0.2784,0.12323,29.576,-474.93505,-474.927029,-474.926085,-474.969036,9
81639,OC1C2OC1C2OC=O,2.6895,63.7,-0.2759,-0.0061,0.2698,0.111002,28.589,-494.837693,-494.829887,-494.828943,-494.871148,9
81640,CC1=CC2CC(C1)C2O,1.732,83.43,-0.2311,0.0135,0.2446,0.184425,32.843,-387.097959,-387.089952,-387.089008,-387.129887,9
81641,CC1=CC2OC(C1)C2O,1.9166,75.98,-0.2378,-0.003,0.2348,0.160172,31.426,-423.018314,-423.01049,-423.009546,-423.050216,9
81642,CC1=NC2CC(O1)C2O,1.4626,71.54,-0.2386,0.0113,0.2499,0.148907,30.5,-439.08818,-439.080453,-439.079509,-439.120057,9
81643,CC1C2CC(C)=CC1O2,1.8311,83.24,-0.227,0.0102,0.2372,0.183314,33.044,-387.088594,-387.080308,-387.079364,-387.120917,9
81644,CC1C2CC1C=C(C)C2,0.25,91.52,-0.2196,0.0274,0.2469,0.207417,34.463,-351.166659,-351.15818,-351.157236,-351.199019,9
81645,CC1C2CC1N=C(C)O2,1.6028,79.37,-0.2363,0.0244,0.2608,0.172079,32.026,-403.159061,-403.150914,-403.149969,-403.191332,9
81646,NC1=NC2CC(O1)C2O,2.3985,68.22,-0.2252,0.0381,0.2633,0.138548,30.005,-455.145695,-455.138345,-455.137401,-455.17699,9
81647,CC1C2CC1C=CC=C2,0.5546,89.09,-0.2046,-0.0268,0.1779,0.185593,31.663,-349.958248,-349.950591,-349.949647,-349.98976,9
81648,CC1C2OC1C=CC=C2,1.6691,81.99,-0.2188,-0.046,0.1728,0.161249,30.217,-385.880002,-385.872535,-385.871591,-385.911455,9
81649,OC1C2CC1C=CC=C2,1.139,81.77,-0.2074,-0.0308,0.1765,0.162085,30.422,-385.882316,-385.874926,-385.873981,-385.913626,9
81650,OC1C2OC1C=CC=C2,2.4451,74.63,-0.2211,-0.0503,0.1707,0.137549,29.058,-421.800758,-421.793533,-421.792589,-421.832012,9
81651,CC1C2CC1C=CCC2,0.31,90.12,-0.2276,0.0234,0.251,0.208697,33.427,-351.158484,-351.150325,-351.149381,-351.190584,9
81652,CC1C2CC1C=CCO2,1.1506,83.31,-0.2329,0.015,0.248,0.184162,32.213,-387.075334,-387.067329,-387.066385,-387.107366,9
81653,CC1C2CC1N=COC2,2.4471,79.35,-0.2385,0.0293,0.2677,0.173188,30.886,-403.146522,-403.138621,-403.137677,-403.178854,9
81654,CC1C2CCC=CC1O2,1.5915,82.26,-0.2359,0.0099,0.2458,0.18491,31.79,-387.084611,-387.07676,-387.075815,-387.116479,9
81655,OC1C2CC1C=CCC2,0.9946,82.95,-0.2274,0.0196,0.247,0.185192,32.188,-387.083655,-387.075786,-387.074842,-387.115505,9
81656,OC1C2CC1C=CCO2,0.4337,75.83,-0.2337,0.0116,0.2453,0.160679,30.968,-422.999499,-422.991781,-422.990837,-423.031255,9
81657,OC1C2CC1N=COC2,1.2107,72.26,-0.2389,0.0249,0.2638,0.149685,29.632,-439.0709,-439.063302,-439.062358,-439.102893,9
81658,OC1C2CCC=CC1O2,1.3056,75.01,-0.245,-0.0044,0.2406,0.161816,30.081,-423.014688,-423.007321,-423.006377,-423.04613,9
81659,CC1C2CC(=O)CC1O2,2.577,73.85,-0.2408,-0.0178,0.223,0.15989,30.832,-423.043235,-423.035375,-423.034431,-423.075605,9
81660,CC1C2CC1CC(=O)C2,2.8971,81.6,-0.2335,-0.0146,0.2189,0.183905,32.24,-387.118617,-387.110555,-387.109611,-387.151251,9
81661,CC1C2CC1NC(=O)C2,3.9176,78.77,-0.2353,0.0315,0.2669,0.173201,31.822,-403.185967,-403.177997,-403.177053,-403.218286,9
81662,CC1C2CC1NC(=O)N2,4.238,74.96,-0.2317,0.0514,0.2831,0.162024,31.465,-419.241977,-419.23414,-419.233196,-419.273852,9
81663,CC1C2CC1OC(=N)C2,3.369,80.01,-0.2467,0.0268,0.2735,0.172943,31.316,-403.159656,-403.151821,-403.150877,-403.191908,9
81664,CC1C2CC1OC(=N)O2,4.8605,73.13,-0.241,0.05,0.2911,0.149015,29.766,-439.086429,-439.078899,-439.077955,-439.118366,9
81665,CC1C2CC1OC(=O)C2,4.5403,74.82,-0.2584,0.0117,0.2701,0.160782,30.371,-423.061997,-423.054357,-423.053413,-423.093942,9
81666,CC1C2CC1OC(=O)N2,5.2841,71.5,-0.248,0.0491,0.2971,0.149324,30.255,-439.119451,-439.111733,-439.110789,-439.151511,9
81667,CC1C2CC1OC(=O)O2,5.725,67.9,-0.2827,0.037,0.3196,0.137104,28.597,-458.995144,-458.987843,-458.986899,-459.026805,9
81668,CC1C2CN1CC(=N)O2,2.975,76.57,-0.2269,0.0212,0.2481,0.161295,30.489,-419.187429,-419.17978,-419.178836,-419.219419,9
81669,CC1C2CN1CC(=O)N2,3.8069,75.16,-0.2134,0.0255,0.2389,0.161382,31.117,-419.213224,-419.205362,-419.204418,-419.245436,9
81670,CC1C2CN1CC(=O)O2,3.7581,71.3,-0.2272,0.0051,0.2323,0.149112,29.556,-439.089323,-439.081858,-439.080914,-439.121066,9
81671,OC1C2CC(=O)CC1O2,3.5252,67.06,-0.2362,-0.01,0.2263,0.136321,29.579,-458.970219,-458.962627,-458.961683,-459.002385,9
81672,OC1C2CC1CC(=O)C2,2.7254,74.11,-0.2393,-0.0211,0.2182,0.160114,31.253,-423.040888,-423.032979,-423.032035,-423.073446,9
81673,OC1C2CC1NC(=O)C2,3.5637,71.56,-0.2373,0.0274,0.2647,0.149701,30.547,-439.11013,-439.102485,-439.101541,-439.142101,9
81674,OC1C2CC1NC(=O)N2,3.6738,67.64,-0.2333,0.045,0.2783,0.13847,30.277,-455.16591,-455.158359,-455.157415,-455.197485,9
81675,OC1C2CC1OC(=N)C2,2.7584,72.73,-0.2468,0.022,0.2688,0.1494,30.072,-439.082999,-439.075468,-439.074524,-439.11496,9
81676,OC1C2CC1OC(=N)O2,4.6131,65.85,-0.2457,0.0417,0.2874,0.125392,28.558,-475.008616,-475.001379,-475.000435,-475.040235,9
81677,OC1C2CC1OC(=O)C2,3.5465,67.65,-0.2624,0.0069,0.2693,0.137232,29.118,-458.985242,-458.977909,-458.976965,-459.016897,9
81678,OC1C2CC1OC(=O)N2,4.2562,64.23,-0.2525,0.0442,0.2967,0.125672,29.08,-475.042764,-475.035256,-475.034311,-475.074935,9
81679,OC1C2CC1OC(=O)O2,5.1011,60.74,-0.2809,0.0309,0.3118,0.11349,27.375,-494.917105,-494.910104,-494.90916,-494.94845,9
81680,CC1C2CC(C)CC1O2,1.6221,83.89,-0.2343,0.0733,0.3076,0.207566,34.251,-388.292339,-388.283777,-388.282833,-388.325149,9
81681,CC1C2CC(O)CC1O2,1.5095,76.79,-0.2358,0.0704,0.3062,0.184534,32.745,-424.217029,-424.208873,-424.207929,-424.249359,9
81682,CC1C2CC1CC(C)C2,0.0752,91.96,-0.2668,0.0837,0.3506,0.231561,35.667,-352.368334,-352.359614,-352.35867,-352.401021,9
81683,CC1C2CC1CC(O)C2,1.337,84.69,-0.2535,0.0774,0.3309,0.208094,34.479,-388.292037,-388.283558,-388.282614,-388.324572,9
81684,CC1C2CC1OC(C)C2,1.2761,85.27,-0.2309,0.0886,0.3196,0.20727,34.405,-388.289809,-388.28128,-388.280335,-388.322365,9
81685,CC1C2CC1OC(C)O2,1.3335,78.29,-0.2401,0.0917,0.3318,0.183039,33.097,-424.214753,-424.206448,-424.205504,-424.247096,9
81686,CC1C2CN1CC(C)O2,0.1818,81.84,-0.2069,0.0845,0.2914,0.195491,33.654,-404.317857,-404.309434,-404.30849,-404.350397,9
81687,CC1CC2CC(C1)C2O,1.625,84.07,-0.2473,0.0589,0.3062,0.208311,34.433,-388.293726,-388.28522,-388.284276,-388.326297,9
81688,CC1CC2CC(O1)C2O,1.729,76.91,-0.2425,0.0738,0.3164,0.184367,32.722,-424.216811,-424.208738,-424.207793,-424.24901,9
81689,CC1CC2OC(C1)C2O,2.0652,76.74,-0.2354,0.0639,0.2992,0.18421,32.876,-424.218746,-424.210485,-424.209541,-424.251213,9
81690,CC1OC2CC(O1)C2O,1.9325,70.31,-0.2392,0.0755,0.3147,0.159563,31.735,-460.138651,-460.130601,-460.129657,-460.170984,9
81691,CN1CC2OC(C1)C2O,2.3732,74.95,-0.1943,0.0619,0.2562,0.171914,32.078,-440.249107,-440.240832,-440.239887,-440.281711,9
81692,OC1C2CC(O)CC1O2,2.7043,69.6,-0.2432,0.0559,0.2992,0.161821,30.435,-460.152066,-460.144699,-460.143755,-460.183442,9
81693,OC1C2CC1CC(O)C2,2.4281,77.27,-0.2447,0.0731,0.3178,0.184676,33.114,-424.217228,-424.209121,-424.208177,-424.249265,9
81694,CC1C2CC1CC=CC2,0.1507,90.28,-0.2337,0.0372,0.2709,0.208586,33.266,-351.166169,-351.158076,-351.157132,-351.198165,9
81695,CC1C2CC1OC=NC2,2.2586,78.98,-0.2401,0.0344,0.2745,0.173254,30.811,-403.150792,-403.143089,-403.142145,-403.182565,9
81696,CC1C2CC=CCC1O2,1.6077,82.47,-0.2341,0.0309,0.265,0.184648,31.819,-387.091463,-387.083574,-387.08263,-387.1233,9
81697,OC1C2CC1CC=CC2,1.4773,82.84,-0.2388,0.0324,0.2712,0.184904,32.239,-387.089208,-387.081288,-387.080344,-387.121115,9
81698,OC1C2CC1OC=NC2,1.7212,71.87,-0.2444,0.0305,0.2748,0.149626,29.63,-439.073477,-439.066026,-439.065082,-439.105053,9
81699,OC1C2CC=CCC1O2,1.1995,75.42,-0.243,0.016,0.259,0.161503,30.17,-423.021129,-423.013713,-423.012769,-423.052546,9
81700,CC1C2CC1CCCC2,0.1051,91.41,-0.2737,0.0806,0.3543,0.232687,34.733,-352.369448,-352.361123,-352.360178,-352.40154,9
81701,CC1C2CC1COCC2,1.2002,84.7,-0.2466,0.0828,0.3294,0.208673,33.111,-388.288837,-388.280786,-388.279841,-388.320748,9
81702,CC1C2CC1OCCC2,1.3036,84.63,-0.234,0.0816,0.3156,0.208441,33.438,-388.287562,-388.279438,-388.278493,-388.319528,9
81703,CC1C2CC1OCCO2,0.4815,77.81,-0.2363,0.08,0.3163,0.184375,32.014,-424.204175,-424.196309,-424.195365,-424.235937,9
81704,CC1C2CC1OCOC2,2.0126,77.45,-0.2463,0.0849,0.3312,0.184855,31.576,-424.213129,-424.205364,-424.20442,-424.244831,9
81705,CC1C2CCCCC1O2,1.626,83.9,-0.2371,0.0755,0.3126,0.208815,33.313,-388.294405,-388.286193,-388.285249,-388.326587,9
81706,CC1C2CCOCC1O2,0.9509,77.2,-0.2381,0.0814,0.3194,0.184827,31.629,-424.216094,-424.20825,-424.207305,-424.247884,9
81707,OC1C2CC1CCCC2,1.3839,84.12,-0.249,0.0787,0.3277,0.209068,33.586,-388.293604,-388.285506,-388.284562,-388.325529,9
81708,OC1C2CC1COCC2,1.3103,77.53,-0.2493,0.0786,0.3279,0.185057,31.943,-424.212689,-424.204878,-424.203933,-424.24442,9
81709,OC1C2CC1OCCC2,0.6946,77.36,-0.2306,0.0766,0.3072,0.184888,32.236,-424.211357,-424.203489,-424.202545,-424.243117,9
81710,OC1C2CC1OCCO2,1.1676,70.5,-0.2362,0.0612,0.2974,0.160678,30.887,-460.126147,-460.118508,-460.117564,-460.157718,9
81711,OC1C2CC1OCOC2,0.7999,70.28,-0.2412,0.0735,0.3147,0.161359,30.353,-460.137216,-460.129722,-460.128778,-460.168705,9
81712,OC1C2CCCCC1O2,2.0759,77.03,-0.2392,0.0596,0.2989,0.185376,31.986,-424.223465,-424.215569,-424.214625,-424.255291,9
81713,OC1C2CCOCC1O2,1.0326,69.72,-0.2477,0.0773,0.325,0.162188,29.476,-460.148412,-460.141243,-460.140299,-460.179574,9
81714,CC1C2CC2(C#C)C1=O,3.2247,82.04,-0.2389,-0.0173,0.2216,0.133844,32.849,-384.652753,-384.644042,-384.643098,-384.685961,9
81715,CC1C2CC2(C#N)C1=O,5.6019,76.02,-0.2632,-0.0369,0.2263,0.123708,30.618,-400.757933,-400.749614,-400.748669,-400.790955,9
81716,CC1C2NC2(C#C)C1=O,3.5309,78.9,-0.2371,-0.0257,0.2115,0.122167,32.131,-400.687233,-400.678629,-400.677685,-400.72039,9
81717,CC1C2NC2(C#N)C1=O,4.9569,73.02,-0.2622,-0.046,0.2162,0.11192,29.963,-416.790018,-416.781797,-416.780852,-416.822987,9
81718,CC1C2OC2(C#C)C1=O,2.7606,74.82,-0.246,-0.0379,0.2081,0.109351,31.334,-420.566404,-420.557907,-420.556963,-420.599522,9
81719,CC1C2OC2(C#N)C1=O,4.9751,69.02,-0.2708,-0.0593,0.2115,0.099038,29.245,-436.667279,-436.659148,-436.658204,-436.700211,9
81720,CC1N2CC2(C#C)C1=O,2.0565,78.62,-0.2423,-0.0294,0.2129,0.12202,31.962,-400.687356,-400.678808,-400.677864,-400.7204,9
81721,CC1N2CC2(C#N)C1=O,5.1323,72.67,-0.2685,-0.0498,0.2187,0.111737,29.837,-416.789946,-416.781774,-416.780829,-416.822794,9
81722,CN1C2CC2(C#C)C1=O,3.7364,78.95,-0.2369,0.0036,0.2405,0.122614,31.8,-400.706487,-400.697884,-400.69694,-400.739671,9
81723,CN1C2CC2(C#N)C1=O,6.1191,73.19,-0.2606,-0.0158,0.2448,0.112471,29.593,-416.811289,-416.803064,-416.802119,-416.844318,9
81724,OC1C2CC2(C#C)C1=O,2.0432,74.61,-0.2364,-0.0263,0.2101,0.110339,31.534,-420.575102,-420.566656,-420.565711,-420.608135,9
81725,OC1C2CC2(C#N)C1=O,4.5097,68.75,-0.2579,-0.0457,0.2121,0.100114,29.364,-436.679567,-436.671491,-436.670546,-436.71243,9
81726,OC1C2NC2(C#C)C1=O,4.0518,71.17,-0.236,-0.0374,0.1986,0.099111,30.451,-436.609553,-436.60143,-436.600486,-436.642307,9
81727,OC1C2NC2(C#N)C1=O,4.0537,65.53,-0.2591,-0.058,0.2011,0.088787,28.335,-452.711328,-452.703571,-452.702627,-452.743906,9
81728,OC1C2OC2(C#C)C1=O,2.5057,67.43,-0.2459,-0.0467,0.1992,0.085453,30.199,-456.483265,-456.474871,-456.473927,-456.516483,9
81729,OC1C2OC2(C#N)C1=O,4.4092,61.94,-0.2666,-0.0673,0.1994,0.075136,28.126,-472.583444,-472.575444,-472.5745,-472.616387,9
81730,CC1C(C)C2(CN12)C#C,1.8293,86.85,-0.2295,0.0236,0.2531,0.169146,35.729,-365.940765,-365.931467,-365.930523,-365.974232,9
81731,CC1C(C)C2(CN12)C#N,4.9057,80.84,-0.2558,0.0023,0.2581,0.158983,33.548,-382.046664,-382.037753,-382.036809,-382.079935,9
81732,CC1C(N)C2(CN12)C#N,5.7764,77.66,-0.2449,0.0031,0.248,0.148143,33.191,-398.091049,-398.082224,-398.08128,-398.12425,9
81733,CC1C(O)C2(CN12)C#C,2.1874,80.29,-0.2318,0.0216,0.2534,0.145483,34.511,-401.866656,-401.857532,-401.856588,-401.900093,9
81734,CC1C(O)C2(CN12)C#N,5.1681,74.35,-0.2581,0.0001,0.2582,0.135218,32.383,-417.972219,-417.963427,-417.962483,-418.005552,9
81735,CC1C(O)C2CC12C#C,1.3864,83.31,-0.2323,0.0385,0.2708,0.157367,35.279,-385.830799,-385.821608,-385.820664,-385.864251,9
81736,CC1C(O)C2CC12C#N,4.3333,77.41,-0.2687,0.0185,0.2873,0.147315,33.006,-401.938686,-401.929894,-401.92895,-401.971954,9
81737,CC1C(O)C2NC12C#C,2.0239,79.72,-0.2331,0.0255,0.2586,0.146457,33.954,-401.873249,-401.864433,-401.863489,-401.906395,9
81738,CC1C(O)C2NC12C#N,2.0587,74.05,-0.2618,0.004,0.2657,0.136167,31.847,-417.978202,-417.969737,-417.968793,-418.011203,9
81739,CC1C(O)C2OC12C#C,1.6409,75.64,-0.2492,0.0127,0.2619,0.13346,33.282,-421.753118,-421.74436,-421.743415,-421.786299,9
81740,CC1C(O)C2OC12C#N,2.7558,70.07,-0.2758,-0.0102,0.2656,0.123094,31.25,-437.85633,-437.847904,-437.84696,-437.889374,9
81741,CC1C2CC2(C#C)C1C,0.8919,90.62,-0.2283,0.0428,0.2711,0.180821,36.622,-349.904037,-349.89459,-349.893646,-349.937637,9
81742,CC1C2CC2(C#C)C1O,1.8266,83.87,-0.2306,0.0419,0.2725,0.157149,35.419,-385.830664,-385.821375,-385.820431,-385.864263,9
81743,CC1C2CC2(C#N)C1C,4.4845,84.56,-0.2665,0.0224,0.2889,0.170847,34.307,-366.012288,-366.00326,-366.002315,-366.045678,9
81744,CC1C2CC2(C#N)C1O,4.9761,77.89,-0.2689,0.0211,0.29,0.147131,33.12,-401.938565,-401.92968,-401.928736,-401.971976,9
81745,CC1C2CC2(C#N)N1C,4.8637,81.43,-0.2265,0.0121,0.2386,0.158689,33.592,-382.041341,-382.032442,-382.031498,-382.074566,9
81746,CC1C2NC2(C#C)C1C,1.1966,87.6,-0.2213,0.0334,0.2547,0.169474,35.72,-365.944375,-365.935102,-365.934158,-365.97784,9
81747,CC1C2NC2(C#C)C1O,2.3674,80.54,-0.2329,0.0263,0.2592,0.146452,33.947,-401.873464,-401.864636,-401.863692,-401.906623,9
81748,CC1C2NC2(C#N)C1C,3.5597,81.69,-0.2506,0.0122,0.2628,0.159311,33.519,-382.050299,-382.041411,-382.040467,-382.083585,9
81749,CC1C2NC2(C#N)C1N,2.685,78.74,-0.2421,0.01,0.2521,0.148736,32.915,-398.09744,-398.088735,-398.087791,-398.130574,9
81750,CC1C2NC2(C#N)C1O,3.9574,74.74,-0.2623,0.0046,0.2669,0.136202,31.808,-417.978276,-417.96981,-417.968866,-418.011276,9
81751,CC1C2OC2(C#C)C1C,1.82,83.34,-0.2421,0.0214,0.2635,0.156583,34.945,-385.826383,-385.817207,-385.816263,-385.859837,9
81752,CC1C2OC2(C#C)C1O,1.8385,76.42,-0.2491,0.0127,0.2618,0.133432,33.308,-421.753414,-421.744641,-421.743697,-421.786593,9
81753,CC1C2OC2(C#N)C1C,4.4116,77.55,-0.2757,-0.0012,0.2746,0.14632,32.843,-401.930619,-401.9218,-401.920856,-401.963914,9
81754,CC1C2OC2(C#N)C1N,3.3689,74.64,-0.2508,-0.0039,0.2469,0.135618,32.321,-417.976966,-417.968287,-417.967343,-418.010171,9
81755,CC1C2OC2(C#N)C1O,4.3396,70.72,-0.277,-0.0101,0.2668,0.123068,31.272,-437.856518,-437.848074,-437.847129,-437.889567,9
81756,CC1N(C)C2CC12C#N,4.5282,81.85,-0.2252,0.0189,0.2441,0.158906,33.489,-382.042982,-382.034122,-382.033178,-382.076139,9
81757,NC1C(O)C2NC12C#N,1.6203,71.13,-0.2454,0.0025,0.2479,0.125354,31.438,-434.022219,-434.013838,-434.012893,-434.055307,9
81758,NC1C(O)C2OC12C#N,2.4234,66.99,-0.2674,-0.012,0.2554,0.112534,30.392,-453.902015,-453.893921,-453.892977,-453.934634,9
81759,OC1C2CC2(C#C)C1O,2.1048,75.81,-0.2404,0.0295,0.2699,0.133967,33.85,-421.759371,-421.750467,-421.749523,-421.792737,9
81760,OC1C2CC2(C#N)C1O,2.1984,70.2,-0.271,0.0106,0.2816,0.123732,31.686,-437.866471,-437.857888,-437.856944,-437.899781,9
81761,OC1C2NC2(C#C)C1O,3.1276,72.71,-0.2387,0.0188,0.2575,0.123043,32.547,-437.798267,-437.789706,-437.788762,-437.831579,9
81762,OC1C2NC2(C#N)C1O,3.0458,67.16,-0.2616,-0.0032,0.2583,0.112709,30.446,-453.902126,-453.893894,-453.89295,-453.935402,9
81763,OC1C2OC2(C#C)C1O,1.9904,68.78,-0.2482,0.0044,0.2526,0.109696,32.06,-457.676358,-457.667678,-457.666734,-457.711027,9
81764,OC1C2OC2(C#N)C1O,3.9503,63.09,-0.2802,-0.0166,0.2636,0.099878,29.429,-473.779544,-473.771644,-473.7707,-473.812038,9
81765,CC1(C)C(O)C2CC12O,1.4292,77.87,-0.2434,0.062,0.3054,0.18001,37.822,-424.196843,-424.187102,-424.186158,-424.230323,9
81766,CC1(O)C(O)C2CC12O,2.0799,70.96,-0.2329,0.0596,0.2925,0.156685,36.306,-460.127426,-460.118044,-460.1171,-460.160685,9
81767,CC12CC1C(O)C2(C)C,1.3731,85.18,-0.242,0.0683,0.3104,0.203823,38.86,-388.27299,-388.263057,-388.262113,-388.306608,9
81768,CC12CC1C(O)C2(C)O,1.5177,78.22,-0.2441,0.0676,0.3118,0.180106,37.771,-424.202457,-424.192732,-424.191788,-424.235931,9
81769,CC12NC1C(O)C2(C)C,2.8014,81.55,-0.2311,0.0735,0.3046,0.192793,37.667,-404.318655,-404.309052,-404.308107,-404.352003,9
81770,CC12NC1C(O)C2(C)O,3.2179,74.52,-0.2312,0.0684,0.2996,0.168984,36.638,-440.246254,-440.236811,-440.235867,-440.279538,9
81771,CC12OC1C(O)C2(C)C,2.1487,77.61,-0.2427,0.0781,0.3208,0.179723,37.203,-424.203206,-424.193551,-424.192607,-424.236731,9
81772,CC12OC1C(O)C2(C)O,2.4238,71.04,-0.2363,0.0631,0.2994,0.155467,36.528,-460.126126,-460.116453,-460.115509,-460.159719,9
81773,CC1C2CC2(C)C1(C)C,0.2605,92.29,-0.2412,0.0803,0.3215,0.227387,40.085,-352.345321,-352.335191,-352.334247,-352.379002,9
81774,CC1C2CC2(C)C1(C)O,1.0877,85.44,-0.2363,0.071,0.3074,0.203454,39.141,-388.274749,-388.264734,-388.26379,-388.308399,9
81775,CC1C2CC2(O)C1(C)C,1.4514,84.85,-0.2293,0.069,0.2983,0.203798,38.863,-388.270106,-388.260293,-388.259349,-388.30349,9
81776,CC1C2CC2(O)C1(C)O,2.279,77.94,-0.2224,0.0618,0.2842,0.18006,37.708,-424.200922,-424.191299,-424.190355,-424.234231,9
81777,CC1C2NC2(C)C1(C)O,0.6029,82.19,-0.2213,0.0749,0.2962,0.191948,38.43,-404.317446,-404.307519,-404.306575,-404.351077,9
81778,CC1C2OC2(C)C1(C)C,1.7424,85.09,-0.2415,0.0814,0.3228,0.202895,38.786,-388.275303,-388.265283,-388.264339,-388.309032,9
81779,CC1C2OC2(C)C1(C)O,1.666,78.21,-0.2446,0.0691,0.3137,0.17902,37.806,-424.20326,-424.193364,-424.192419,-424.236966,9
81780,CC1N2CC2(C)C1(C)C,1.5949,88.49,-0.221,0.0767,0.2977,0.215558,39.399,-368.386185,-368.3761,-368.375156,-368.419898,9
81781,CC1N2CC2(C)C1(C)O,2.4425,81.7,-0.2199,0.0656,0.2855,0.191579,38.454,-404.314629,-404.304664,-404.303719,-404.348304,9
81782,CN1C2CC2(O)C1(C)C,0.7899,81.92,-0.199,0.0679,0.2669,0.191696,38.221,-404.303429,-404.293701,-404.292757,-404.336718,9
81783,CC12CC1C(O)C21CC1,1.7267,82.51,-0.2421,0.0749,0.317,0.181738,35.117,-387.050665,-387.04175,-387.040806,-387.083613,9
81784,CC12CC1C(O)C21CN1,3.204,78.88,-0.229,0.0704,0.2994,0.170465,34.258,-403.090719,-403.081916,-403.080972,-403.123648,9
81785,CC12CC1C(O)C21CO1,2.6795,75.23,-0.2443,0.0635,0.3078,0.157698,33.545,-422.974365,-422.965612,-422.964668,-423.007359,9
81786,CC12NC1C(O)C21CC1,2.8044,79.15,-0.229,0.0737,0.3027,0.170686,33.896,-403.091928,-403.083348,-403.082404,-403.124626,9
81787,CC12NC1C(O)C21CN1,3.887,75.5,-0.2324,0.0636,0.296,0.159331,33.091,-419.131371,-419.122889,-419.121944,-419.164054,9
81788,CC12NC1C(O)C21CO1,2.8813,71.74,-0.2345,0.0651,0.2996,0.146584,32.379,-439.014952,-439.006527,-439.005583,-439.047686,9
81789,CC12OC1C(O)C21CC1,2.1931,75.21,-0.2442,0.0821,0.3263,0.157707,33.354,-422.976279,-422.967693,-422.966749,-423.009092,9
81790,CC12OC1C(O)C21CN1,2.82,71.64,-0.236,0.0644,0.3004,0.146438,32.497,-439.015094,-439.006638,-439.005694,-439.047841,9
81791,CC12OC1C(O)C21CO1,1.5539,67.93,-0.2424,0.0677,0.31,0.133658,31.782,-458.897854,-458.889459,-458.888514,-458.930648,9
81792,CC1C2CC2(C)C11CC1,0.3065,89.9,-0.2342,0.0907,0.3249,0.204978,36.431,-351.122825,-351.113659,-351.112715,-351.155963,9
81793,CC1C2CC2(C)C11CO1,1.9851,82.58,-0.2526,0.0897,0.3423,0.181261,34.681,-387.049816,-387.040905,-387.039961,-387.082857,9
81794,CC1C2CC2(O)C11CC1,1.0925,82.92,-0.2352,0.0737,0.309,0.181391,35.262,-387.045932,-387.037032,-387.036088,-387.078844,9
81795,CC1C2CC2(O)C11CN1,1.0941,79.17,-0.2318,0.0757,0.3075,0.170335,34.267,-403.088505,-403.079785,-403.078841,-403.121312,9
81796,CC1C2CC2(O)C11CO1,1.0233,75.48,-0.2455,0.0713,0.3168,0.157626,33.534,-422.972611,-422.963974,-422.963029,-423.005402,9
81797,CC1C2NC2(C)C11CC1,1.4728,86.09,-0.2375,0.0857,0.3232,0.193866,35.495,-367.167276,-367.15827,-367.157326,-367.200308,9
81798,CC1C2NC2(C)C11CN1,2.512,82.45,-0.2337,0.0719,0.3056,0.182691,34.554,-383.209216,-383.200341,-383.199396,-383.242228,9
81799,CC1C2NC2(C)C11CO1,2.2411,78.82,-0.247,0.0823,0.3292,0.169958,33.826,-403.093068,-403.084274,-403.08333,-403.126072,9
81800,CC1C2OC2(C)C11CC1,1.8498,82.45,-0.2405,0.0824,0.3229,0.180783,35.036,-387.047543,-387.038554,-387.03761,-387.080634,9
81801,CC1C2OC2(C)C11CN1,2.8459,78.82,-0.2356,0.0715,0.3071,0.169554,34.109,-403.088511,-403.079664,-403.07872,-403.121547,9
81802,CC1C2OC2(C)C11CO1,3.2587,75.17,-0.2442,0.0775,0.3217,0.156769,33.384,-422.971403,-422.962624,-422.96168,-423.004459,9
81803,CC1N2CC2(C)C11CC1,1.4448,86.24,-0.2209,0.0859,0.3068,0.193308,35.625,-367.165126,-367.156091,-367.155147,-367.198154,9
81804,CC1N2CC2(C)C11CN1,1.1452,82.72,-0.2296,0.0728,0.3025,0.182091,34.702,-383.207368,-383.198443,-383.197499,-383.24041,9
81805,CC1N2CC2(C)C11CO1,0.9675,79.05,-0.241,0.0795,0.3204,0.169427,33.935,-403.091138,-403.082321,-403.081377,-403.124127,9
81806,CN1C2CC2(O)C11CC1,0.8357,80.05,-0.2003,0.0714,0.2717,0.169373,34.571,-403.070823,-403.06208,-403.061136,-403.103559,9
81807,OC1C2CC2(O)C11CC1,2.1079,75.76,-0.2415,0.0693,0.3108,0.158113,33.9,-422.971743,-422.963163,-422.962218,-423.00439,9
81808,OC1C2CC2(O)C11CN1,0.6647,72.05,-0.2371,0.0736,0.3106,0.146996,32.929,-439.013717,-439.005308,-439.004364,-439.046259,9
81809,OC1C2CC2(O)C11CO1,2.0871,68.37,-0.2465,0.0656,0.312,0.134204,32.243,-458.89604,-458.887704,-458.88676,-458.928569,9
81810,CC12CC1C(O)C2C#C,1.7319,81.17,-0.2533,0.0389,0.2922,0.157157,35.219,-385.831385,-385.822129,-385.821184,-385.865029,9
81811,CC12CC1C(O)C2C#N,4.0883,76.29,-0.271,0.0223,0.2933,0.147071,32.978,-401.938587,-401.929812,-401.928868,-401.971851,9
81812,CC12NC1C(N)C2C#N,6.1788,76.55,-0.2347,0.0329,0.2676,0.148401,33.017,-398.097321,-398.088585,-398.08764,-398.130481,9
81813,CC12NC1C(O)C2C#C,3.1029,78.01,-0.2351,0.0469,0.282,0.14615,33.998,-401.872136,-401.863304,-401.86236,-401.905309,9
81814,CC12NC1C(O)C2C#N,5.9463,72.72,-0.255,0.0262,0.2813,0.136057,31.774,-417.98046,-417.972041,-417.971096,-418.013407,9
81815,CC12OC1C(N)C2C#N,5.5445,72.79,-0.2445,0.0255,0.2699,0.135396,32.413,-417.98197,-417.973256,-417.972312,-418.01522,9
81816,CC12OC1C(O)C2C#C,2.28,74.16,-0.2456,0.0393,0.2849,0.133167,33.444,-421.75648,-421.747641,-421.746697,-421.789779,9
81817,CC12OC1C(O)C2C#N,5.1647,68.98,-0.2705,0.0182,0.2887,0.122958,31.271,-437.86373,-437.855297,-437.854353,-437.896803,9
81818,CC1C(C#N)C2(C)CN12,2.6204,79.51,-0.2499,0.0206,0.2705,0.158704,33.615,-382.051849,-382.042865,-382.041921,-382.085263,9
81819,CC1C2CC2(C)C1C#C,0.8243,88.55,-0.2482,0.0495,0.2977,0.180678,36.504,-349.903591,-349.894134,-349.89319,-349.937239,9
81820,CC1C2CC2(C)C1C#N,4.2164,83.15,-0.2686,0.0297,0.2982,0.170486,34.378,-366.012742,-366.003649,-366.002705,-366.046226,9
81821,CC1C2CC2(O)C1C#C,1.6949,81.19,-0.2371,0.0459,0.2831,0.157265,35.157,-385.825658,-385.816621,-385.815677,-385.85886,9
81822,CC1C2CC2(O)C1C#N,4.8199,75.89,-0.2578,0.0257,0.2835,0.146994,33.052,-401.934053,-401.925361,-401.924417,-401.96715,9
81823,CC1C2NC2(C)C1C#C,2.1791,85.47,-0.2252,0.0512,0.2764,0.169205,35.737,-365.943115,-365.933792,-365.932848,-365.976671,9
81824,CC1C2NC2(C)C1C#N,5.4604,80.09,-0.2419,0.0311,0.273,0.159021,33.605,-382.052228,-382.043283,-382.042339,-382.0856,9
81825,CC1C2OC2(C)C1C#C,1.9644,81.53,-0.2445,0.0448,0.2893,0.156322,35.07,-385.829661,-385.820397,-385.819453,-385.863247,9
81826,CC1C2OC2(C)C1C#N,5.0354,76.25,-0.2679,0.0239,0.2919,0.146106,32.948,-401.937808,-401.928904,-401.92796,-401.971244,9
81827,CN1C2CC2(C)C1C#C,0.7943,85.49,-0.2066,0.0335,0.2401,0.168653,35.715,-365.933323,-365.923953,-365.923009,-365.966897,9
81828,CN1C2CC2(C)C1C#N,3.5498,80.13,-0.2265,0.0132,0.2396,0.158404,33.648,-382.040708,-382.031699,-382.030755,-382.074098,9
81829,CN1C2CC2(N)C1C#N,4.6111,76.55,-0.218,0.0157,0.2337,0.147398,33.464,-398.083179,-398.074256,-398.073311,-398.116463,9
81830,CN1C2CC2(O)C1C#C,0.6721,78.12,-0.2077,0.0295,0.2373,0.145222,34.366,-401.854444,-401.845515,-401.844571,-401.887531,9
81831,CN1C2CC2(O)C1C#N,3.9663,72.86,-0.228,0.0089,0.2369,0.134881,32.327,-417.961076,-417.952479,-417.951535,-417.994045,9
81832,NC12CC1C(O)C2C#N,4.0055,72.48,-0.2432,0.0236,0.2668,0.135847,32.806,-417.98025,-417.971427,-417.970483,-418.013736,9
81833,OC1C2CC2(O)C1C#C,1.211,73.92,-0.2464,0.0337,0.2802,0.133516,33.958,-421.75277,-421.743828,-421.742884,-421.786222,9
81834,OC1C2CC2(O)C1C#N,4.713,69.14,-0.2645,0.0172,0.2817,0.123453,31.702,-437.859588,-437.851198,-437.850254,-437.892483,9
81835,CC12CC1C(O)C2C=O,3.4281,75.64,-0.2465,-0.0388,0.2077,0.158129,33.291,-423.009998,-423.001274,-423.00033,-423.043042,9
81836,CC12NC1C(O)C2C=O,4.6675,72.55,-0.2304,-0.0302,0.2002,0.146268,32.699,-439.048193,-439.039492,-439.038548,-439.0814,9
81837,CC12OC1C(O)C2C=O,4.3137,68.9,-0.2494,-0.0387,0.2107,0.133448,31.947,-458.93373,-458.925148,-458.924204,-458.966821,9
81838,CC1C(C=O)C2(C)CN12,2.0163,79.6,-0.2317,-0.0246,0.2071,0.168747,34.536,-403.119483,-403.110094,-403.10915,-403.154018,9
81839,CC1C2CC2(C)C1C=O,2.6989,83.17,-0.2347,-0.0218,0.2128,0.18075,35.267,-387.0789,-387.069443,-387.068499,-387.113042,9
81840,CC1C2CC2(C)N1C=O,4.2236,81.54,-0.2282,0.0328,0.2609,0.169808,34.297,-403.148107,-403.138906,-403.137962,-403.182051,9
81841,CC1C2CC2(O)C1C=O,3.3134,76.0,-0.2325,-0.0245,0.208,0.157345,33.91,-423.001461,-422.992432,-422.991488,-423.035149,9
81842,CC1C2NC2(C)C1C=O,4.0536,79.95,-0.223,-0.0192,0.2038,0.169449,34.539,-403.120411,-403.111129,-403.110185,-403.154623,9
81843,CC1C2OC2(C)C1C=O,3.2161,76.1,-0.2388,-0.0261,0.2126,0.156587,33.857,-423.006129,-422.996923,-422.995979,-423.040274,9
81844,CN1C2CC2(C)C1C=O,2.8057,80.63,-0.2155,-0.0321,0.1833,0.168808,34.577,-403.107022,-403.0977,-403.096756,-403.141118,9
81845,CN1C2CC2(O)C1C=O,2.8156,73.63,-0.2186,-0.0356,0.1829,0.145236,33.277,-439.028534,-439.019608,-439.018664,-439.062225,9
81846,OC1C2CC2(O)C1C=O,3.3332,68.68,-0.2444,-0.0415,0.2029,0.134613,31.951,-458.932054,-458.923746,-458.922801,-458.964679,9
81847,CC1=CC2(C)CC2C1O,1.4932,84.72,-0.2232,0.017,0.2402,0.181785,35.764,-387.097351,-387.088134,-387.08719,-387.1306,9
81848,CC1=CC2(C)NC2C1O,2.4586,81.0,-0.2283,0.0121,0.2404,0.170815,34.461,-403.140899,-403.132048,-403.131104,-403.173848,9
81849,CC1=CC2(C)OC2C1O,2.177,76.98,-0.2407,-0.0015,0.2392,0.157865,33.95,-423.024777,-423.015928,-423.014984,-423.057803,9
81850,CC1=CC2(O)CC2C1O,1.5298,77.25,-0.2238,0.0145,0.2382,0.157924,34.699,-423.015779,-423.006804,-423.00586,-423.048824,9
81851,CC1C2CC2(C)C=C1C,0.267,92.21,-0.2143,0.0286,0.2429,0.2053,36.941,-351.171983,-351.162585,-351.161641,-351.205291,9
81852,CC1C2CC2(O)C=C1C,1.7651,84.51,-0.2175,0.0191,0.2366,0.181794,35.664,-387.094866,-387.085849,-387.084904,-387.127808,9
81853,CC1C2NC2(C)C=C1C,1.4272,88.67,-0.2202,0.0235,0.2437,0.193835,36.151,-367.213602,-367.204331,-367.203386,-367.246853,9
81854,CC1C2OC2(C)C=C1C,1.8952,84.53,-0.2306,0.0109,0.2415,0.180965,35.538,-387.099965,-387.090726,-387.089782,-387.133274,9
81855,CC12CC(=O)C(O)C1N2,2.5755,71.6,-0.258,-0.0394,0.2185,0.147273,32.146,-439.092318,-439.083965,-439.083021,-439.125089,9
81856,CC12CC(=O)C(O)C1O2,3.7136,67.92,-0.2604,-0.032,0.2284,0.134269,31.643,-458.976217,-458.967908,-458.966963,-459.008872,9
81857,CC12CC1C(N)C(=O)O2,3.9958,71.72,-0.2481,0.0057,0.2538,0.148066,32.053,-439.113283,-439.104969,-439.104025,-439.145925,9
81858,CC12CC1C(O)C(=N)O2,2.6562,72.86,-0.2565,0.0129,0.2694,0.147657,32.085,-439.09305,-439.084799,-439.083855,-439.125657,9
81859,CC12CC1C(O)C(=O)C2,2.8553,75.01,-0.2511,-0.0296,0.2214,0.158734,32.97,-423.049176,-423.040722,-423.039778,-423.081917,9
81860,CC12CC1C(O)C(=O)N2,3.5932,72.04,-0.2417,0.0128,0.2545,0.148312,32.142,-439.118176,-439.109944,-439.109,-439.150672,9
81861,CC12CC1C(O)C(=O)O2,3.3097,68.02,-0.2666,-0.0037,0.263,0.135453,31.149,-458.993369,-458.985247,-458.984303,-459.025897,9
81862,CC1C2CC2(C)CC1=O,2.7796,82.29,-0.2376,-0.0149,0.2227,0.181952,34.609,-387.125441,-387.116528,-387.115584,-387.158652,9
81863,CC1C2CC2(C)NC1=O,3.6506,79.3,-0.234,0.0278,0.2618,0.171406,33.885,-403.194868,-403.186171,-403.185227,-403.227761,9
81864,CC1C2CC2(C)OC1=N,2.9647,80.13,-0.2447,0.027,0.2717,0.170913,33.653,-403.169315,-403.160667,-403.159722,-403.202234,9
81865,CC1C2CC2(C)OC1=O,4.1389,75.15,-0.2645,0.0111,0.2755,0.158742,32.697,-423.071895,-423.063395,-423.062451,-423.1047,9
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81867,CC1C2NC2(C)CC1=O,4.0273,79.1,-0.2366,-0.0107,0.2259,0.170704,33.752,-403.170097,-403.161366,-403.160422,-403.203161,9
81868,CC1C2OC2(C)CC1=O,3.1448,75.21,-0.2444,-0.0182,0.2262,0.157727,33.153,-423.055712,-423.046982,-423.046037,-423.088926,9
81869,CC1N2CC2(C)CC1=O,1.8937,78.81,-0.2252,-0.023,0.2022,0.169987,33.889,-403.163477,-403.154672,-403.153727,-403.196601,9
81870,CN1C2CC2(C)CC1=O,3.6048,80.2,-0.2257,0.0317,0.2574,0.171217,33.512,-403.189878,-403.181066,-403.180122,-403.223068,9
81871,CN1C2CC2(C)NC1=O,3.822,76.45,-0.2214,0.0579,0.2793,0.159811,33.222,-419.247195,-419.238431,-419.237487,-419.280279,9
81872,CN1C2CC2(C)OC1=O,4.6969,72.67,-0.2365,0.0548,0.2913,0.147303,31.861,-439.125871,-439.117338,-439.116394,-439.1589,9
81873,CN1C2CC2(O)CC1=O,2.8015,72.76,-0.227,0.0258,0.2528,0.147413,32.41,-439.111009,-439.102497,-439.101553,-439.143912,9
81874,OC1C2CC2(O)CC1=O,2.5421,67.7,-0.2521,-0.035,0.2171,0.13499,31.834,-458.970757,-458.962607,-458.961663,-459.003231,9
81875,CC1C2CC2(C=O)C1=O,3.0563,75.26,-0.2439,-0.0403,0.2036,0.13417,31.502,-421.83256,-421.823885,-421.822941,-421.866097,9
81876,CC1C2NC2(C=O)C1=O,2.832,72.32,-0.2498,-0.0529,0.1969,0.122666,30.651,-437.867668,-437.859187,-437.858243,-437.900954,9
81877,CC1C2OC2(C=O)C1=O,3.3357,67.99,-0.252,-0.0598,0.1923,0.109382,30.14,-457.740534,-457.731983,-457.731039,-457.774213,9
81878,CC1N2CC2(C=O)C1=O,2.7915,71.8,-0.2527,-0.0545,0.1982,0.122136,30.752,-437.864419,-437.855848,-437.854904,-437.897889,9
81879,CN1C2CC2(C=O)C1=O,3.5337,72.25,-0.249,-0.0418,0.2072,0.122814,30.517,-437.886201,-437.877568,-437.876624,-437.919853,9
81880,OC1C2CC2(C=O)C1=O,2.0283,67.83,-0.2418,-0.0469,0.1949,0.110546,30.257,-457.754145,-457.745687,-457.744742,-457.787608,9
81881,OC1C2NC2(C=O)C1=O,2.1997,64.56,-0.2464,-0.0616,0.1849,0.099519,29.014,-473.789123,-473.781094,-473.78015,-473.822076,9
81882,OC1C2OC2(C=O)C1=O,3.3901,60.69,-0.2509,-0.0644,0.1865,0.085472,29.024,-493.656799,-493.648341,-493.647397,-493.690614,9
81883,CC1C(C)C2(CN12)C=O,3.9793,80.43,-0.2402,-0.0379,0.2023,0.169308,34.429,-403.118149,-403.10888,-403.107935,-403.151934,9
81884,CC1C(O)C2(CN12)C=O,1.739,73.83,-0.2471,-0.0341,0.213,0.145882,33.115,-439.048484,-439.039488,-439.038544,-439.08212,9
81885,CC1C(O)C2CC12C=O,3.6378,77.12,-0.2445,-0.0258,0.2187,0.157555,33.92,-423.010638,-423.001505,-423.00056,-423.044352,9
81886,CC1C(O)C2NC12C=O,1.3614,73.76,-0.2511,-0.0414,0.2097,0.146859,32.494,-439.054234,-439.045559,-439.044614,-439.08747,9
81887,CC1C(O)C2OC12C=O,1.3478,69.75,-0.263,-0.0454,0.2176,0.133426,32.199,-458.933138,-458.924336,-458.923392,-458.966775,9
81888,CC1C2CC2(C=O)C1C,3.1292,84.39,-0.242,-0.0221,0.2199,0.181201,35.151,-387.084359,-387.075035,-387.074091,-387.118094,9
81889,CC1C2CC2(C=O)C1O,3.9371,77.71,-0.2432,-0.0229,0.2203,0.157653,33.86,-423.01133600000003,-423.002252,-423.001308,-423.04494,9
81890,CC1C2CC2(C=O)N1C,3.2671,81.16,-0.2186,-0.0256,0.193,0.169175,34.426,-403.116681,-403.107512,-403.106568,-403.150188,9
81891,CC1C2NC2(C=O)C1C,2.6494,81.63,-0.2379,-0.033,0.2049,0.169983,34.192,-403.125953,-403.116857,-403.115912,-403.15944,9
81892,CC1C2NC2(C=O)C1O,2.1406,74.25,-0.251,-0.041,0.21,0.146832,32.545,-439.054369,-439.045636,-439.044692,-439.087685,9
81893,CC1C2OC2(C=O)C1C,3.9191,77.37,-0.2546,-0.0396,0.215,0.156599,33.714,-423.002013,-422.992836,-422.991892,-423.035865,9
81894,CC1C2OC2(C=O)C1O,3.3105,70.25,-0.2575,-0.0444,0.2132,0.133429,32.2,-458.932494,-458.923683,-458.922739,-458.966112,9
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81897,OC1C2OC2(C=O)C1O,3.2557,62.51,-0.262,-0.0505,0.2115,0.110365,30.296,-494.85592,-494.847678,-494.846734,-494.888926,9
81898,CC1C2CC2C(=O)C1=O,4.8855,72.7,-0.2298,-0.0799,0.1499,0.135716,30.473,-421.856804,-421.848759,-421.847815,-421.88947,9
81899,CC1C2CN2C(=N)C1=O,3.8402,73.95,-0.2433,-0.0775,0.1659,0.136666,30.071,-418.009172,-418.001249,-418.000304,-418.04173,9
81900,CC1C2CN2C(=O)C1=O,5.0388,68.96,-0.2412,-0.0884,0.1527,0.123942,29.551,-437.898638,-437.890688,-437.889744,-437.931473,9
81901,CC1C2NC2C(=O)C1=O,5.4683,69.1,-0.2317,-0.0825,0.1492,0.124197,29.717,-437.894357,-437.886428,-437.885484,-437.926956,9
81902,CC1C2OC2C(=O)C1=O,4.4475,65.49,-0.2418,-0.094,0.1478,0.111511,28.867,-457.774957,-457.767125,-457.766181,-457.807567,9
81903,CC1N2CC2C(=O)C1=O,3.6407,69.76,-0.2305,-0.0921,0.1384,0.123722,29.654,-437.888799,-437.880904,-437.87996,-437.921285,9
81904,CN1C2CC2C(=O)C1=N,4.3919,75.79,-0.2248,-0.0571,0.1677,0.137014,30.26,-418.025408,-418.017307,-418.016363,-418.058212,9
81905,CN1C2CC2C(=O)C1=O,5.9528,71.07,-0.2363,-0.0632,0.1731,0.124737,29.403,-437.921522,-437.913575,-437.912631,-437.954151,9
81906,OC1C2CC2C(=O)C1=O,3.3397,65.74,-0.2413,-0.0913,0.15,0.112291,28.979,-457.779056,-457.771376,-457.770432,-457.811386,9
81907,OC1C2CN2C(=N)C1=O,2.3841,66.92,-0.2502,-0.0906,0.1596,0.113072,28.724,-453.928345,-453.920697,-453.919753,-453.960894,9
81908,OC1C2CN2C(=O)C1=O,3.3734,61.95,-0.2504,-0.1016,0.1487,0.100407,28.145,-473.817914,-473.810282,-473.809338,-473.850604,9
81909,OC1C2NC2C(=O)C1=O,4.1397,62.11,-0.2442,-0.0917,0.1525,0.100531,28.383,-473.81452,-473.806894,-473.80595,-473.846752,9
81910,OC1C2OC2C(=O)C1=O,3.1807,58.46,-0.2541,-0.1039,0.1503,0.087838,27.524,-493.693766,-493.686244,-493.6853,-493.726009,9
81911,CC1C(C)C(=O)C2CN12,2.4184,78.26,-0.2363,-0.0214,0.2149,0.171131,33.226,-403.15373,-403.145127,-403.144183,-403.186657,9
81912,CC1C(O)C(=O)C2CN12,1.2434,71.97,-0.2398,-0.0338,0.206,0.14771,31.836,-439.079147,-439.070856,-439.069912,-439.111752,9
81913,CC1C(O)C2CC2C1=O,2.694,74.64,-0.2355,-0.0124,0.2231,0.15931,32.723,-423.043675,-423.035112,-423.034168,-423.0784,9
81914,CC1C(O)C2CN2C1=O,3.8776,71.1,-0.2457,-0.0049,0.2409,0.147843,31.622,-439.090586,-439.082308,-439.081363,-439.123394,9
81915,CC1C(O)C2NC2C1=O,2.8039,70.85,-0.2383,-0.0242,0.2141,0.148504,31.627,-439.08475,-439.076526,-439.075581,-439.117645,9
81916,CC1C(O)C2OC2C1=O,1.6427,67.19,-0.2474,-0.0372,0.2102,0.135597,30.971,-458.965221,-458.957053,-458.956109,-458.998024,9
81917,CC1C2CC2C(=O)C1C,3.1062,81.55,-0.2317,-0.0089,0.2228,0.183104,34.024,-387.1182,-387.109479,-387.108535,-387.151255,9
81918,CC1C2CC2C(=O)C1O,2.0476,75.15,-0.2327,-0.0207,0.212,0.159751,32.614,-423.044035,-423.035628,-423.034684,-423.076753,9
81919,CC1C2CC2C(=O)N1C,3.7921,79.68,-0.2322,0.0303,0.2625,0.172056,32.878,-403.189706,-403.181108,-403.180164,-403.222628,9
81920,CC1C2CN2C(=O)C1C,3.8001,77.71,-0.2431,-0.0041,0.239,0.171458,32.933,-403.163482,-403.154922,-403.153978,-403.196665,9
81921,CC1C2CN2C(=O)C1O,3.1046,70.73,-0.2551,-0.0174,0.2376,0.148157,31.345,-439.090314,-439.082154,-439.08121,-439.122966,9
81922,CC1C2CN2C(=O)N1C,4.8121,76.01,-0.2426,0.0338,0.2764,0.160243,31.96,-419.230468,-419.221948,-419.221004,-419.263448,9
81923,CC1C2NC2C(=O)C1C,3.3588,78.27,-0.2287,-0.0165,0.2122,0.171633,33.226,-403.15798,-403.149399,-403.148455,-403.190911,9
81924,CC1C2NC2C(=O)C1O,4.6003,71.55,-0.2289,-0.0292,0.1998,0.148622,31.358,-439.083725,-439.075656,-439.074712,-439.116088,9
81925,CC1C2NC2C(=O)N1C,4.1003,76.34,-0.2302,0.022,0.2521,0.160568,32.108,-419.226786,-419.218306,-419.217362,-419.25966,9
81926,CC1C2OC2C(=O)C1C,2.9763,74.48,-0.2389,-0.0295,0.2093,0.158856,32.427,-423.040401,-423.031906,-423.030962,-423.073341,9
81927,CC1C2OC2C(=O)C1O,2.941,67.82,-0.2513,-0.0407,0.2106,0.135257,30.916,-458.962078,-458.953907,-458.952963,-458.994886,9
81928,CC1C2OC2C(=O)N1C,4.0349,72.35,-0.2401,0.0074,0.2475,0.147713,31.404,-439.10817,-439.09973,-439.098786,-439.141105,9
81929,CC1N(C)C2CC2C1=O,2.9707,79.95,-0.2075,-0.0155,0.192,0.170292,33.557,-403.150885,-403.142029,-403.141085,-403.184644,9
81930,OC1C2CC2C(=O)C1O,0.9316,67.86,-0.2413,-0.0293,0.2119,0.136316,31.349,-458.969931,-458.961785,-458.960841,-459.002449,9
81931,OC1C2CN2C(=N)C1O,3.6551,68.67,-0.2433,0.0016,0.245,0.137192,30.748,-455.116181,-455.108174,-455.107229,-455.148711,9
81932,OC1C2CN2C(=O)C1O,2.0284,63.93,-0.2628,-0.0225,0.2403,0.12535,29.182,-475.020091,-475.01264,-475.011696,-475.051878,9
81933,OC1C2NC2C(=O)C1O,3.5841,64.27,-0.2439,-0.041,0.2029,0.125681,29.413,-475.010157,-475.002677,-475.001733,-475.041943,9
81934,OC1C2OC2C(=O)C1O,1.1763,60.64,-0.2484,-0.0516,0.1968,0.111514,29.96,-494.885467,-494.877326,-494.876381,-494.91856,9
81935,CC1=C(C)C(O)C2CC12,1.7328,85.02,-0.2171,0.0217,0.2389,0.181981,35.549,-387.099076,-387.089801,-387.088857,-387.132579,9
81936,CC1=C(C)C(O)C2NC12,2.4796,81.42,-0.2228,0.0158,0.2386,0.171099,34.229,-403.140502,-403.131574,-403.13063,-403.173735,9
81937,CC1=C(C)C(O)C2OC12,2.2374,77.25,-0.2333,0.0018,0.235,0.158116,33.673,-423.022074,-423.013148,-423.012204,-423.055403,9
81938,CC1C2CC2C(C)=C1C,0.1638,92.55,-0.2079,0.0333,0.2413,0.205354,36.807,-351.173232,-351.163731,-351.162787,-351.206844,9
81939,CC1C2NC2C(C)=C1C,1.3432,89.12,-0.2143,0.027,0.2412,0.194061,35.939,-367.212846,-367.203494,-367.20255,-367.246372,9
81940,CC1C2OC2C(C)=C1C,1.8888,84.83,-0.2234,0.0141,0.2375,0.181262,35.233,-387.096828,-387.087535,-387.086591,-387.130388,9
81941,CC1C2CC2C(C)C1=O,2.6526,81.43,-0.237,-0.0152,0.2217,0.182468,34.167,-387.122619,-387.113767,-387.112823,-387.155896,9
81942,CC1C2CC2C(O)C1=O,2.7146,74.16,-0.2502,-0.0297,0.2205,0.15919,32.565,-423.046526,-423.038092,-423.037148,-423.079394,9
81943,CC1C2CC2N(C)C1=O,3.4362,79.53,-0.2276,0.0298,0.2574,0.171755,33.043,-403.187125,-403.178397,-403.177453,-403.220326,9
81944,CC1C2CN2C(C)C1=O,1.6359,77.99,-0.2253,-0.0238,0.2015,0.170636,33.332,-403.158228,-403.149485,-403.148541,-403.191431,9
81945,CC1C2NC2C(C)C1=O,3.8278,78.32,-0.2364,-0.0114,0.225,0.17128,33.236,-403.165938,-403.157284,-403.156339,-403.199052,9
81946,CC1C2NC2C(O)C1=O,4.3231,70.83,-0.2346,-0.0208,0.2139,0.147646,32.073,-439.086186,-439.077656,-439.076712,-439.119594,9
81947,CC1C2OC2C(C)C1=O,2.8346,74.46,-0.245,-0.0197,0.2253,0.158458,32.474,-423.049241,-423.040638,-423.039694,-423.082455,9
81948,CC1C2OC2C(O)C1=O,3.3704,67.2,-0.2607,-0.0335,0.2272,0.134927,31.023,-458.969855,-458.96162,-458.960676,-459.002612,9
81949,CC1N2CC2C(O)C1=O,1.1098,70.81,-0.2385,-0.039,0.1994,0.147338,31.745,-439.079894,-439.07158,-439.070636,-439.112683,9
81950,CN1C2CC2C(O)C1=O,3.4078,72.23,-0.2368,0.0153,0.2521,0.148582,31.398,-439.110519,-439.102204,-439.10126,-439.143406,9
81951,CN1C2CC2N(C)C1=O,3.5485,77.05,-0.216,0.0635,0.2794,0.160003,32.365,-419.238733,-419.229873,-419.228929,-419.272377,9
81952,OC1C2CC2C(O)C1=O,1.6525,66.99,-0.2631,-0.0446,0.2185,0.135727,31.193,-458.969224,-458.961102,-458.960158,-459.001801,9
81953,OC1C2NC2C(O)C1=O,2.8067,63.65,-0.2574,-0.0392,0.2182,0.124129,30.615,-475.008953,-475.000852,-474.999908,-475.041414,9
81954,OC1C2OC2C(O)C1=O,2.6196,59.96,-0.2753,-0.0485,0.2268,0.111262,29.817,-494.889881,-494.881881,-494.880937,-494.922342,9
81955,CC1C(O)C(O)C2CN12,2.6569,74.01,-0.2243,0.046,0.2703,0.171867,33.55,-440.261369,-440.252921,-440.251977,-440.293827,9
81956,CC1C(O)C2CC2C1O,2.3738,76.82,-0.2515,0.0557,0.3072,0.183615,34.459,-424.218907,-424.210398,-424.209453,-424.251319,9
81957,CC1C(O)C2CN2C1C,2.195,80.46,-0.2202,0.0591,0.2793,0.194915,35.39,-404.326579,-404.317702,-404.316758,-404.359419,9
81958,CC1C(O)C2NC2C1O,3.4644,73.07,-0.2469,0.0531,0.3,0.172525,33.361,-440.266141,-440.257736,-440.256792,-440.298953,9
81959,CC1C(O)C2OC2C1O,2.2764,69.4,-0.2596,0.0536,0.3132,0.159491,32.911,-460.146642,-460.138187,-460.137243,-460.179662,9
81960,CC1C2CC2C(C)C1C,0.3147,91.09,-0.2588,0.0756,0.3345,0.230039,37.727,-352.364242,-352.354832,-352.353888,-352.397564,9
81961,CC1C2CC2C(C)C1O,1.4523,84.56,-0.2563,0.0656,0.3219,0.206555,36.367,-388.297187,-388.288057,-388.287113,-388.330191,9
81962,CC1C2CC2C(O)C1C,1.4564,84.05,-0.2515,0.0643,0.3157,0.206479,36.504,-388.289593,-388.280335,-388.27939,-388.323014,9
81963,CC1C2CC2C(O)C1O,2.6435,76.96,-0.2465,0.0519,0.2983,0.183228,35.048,-424.224605,-424.215724,-424.21478,-424.257472,9
81964,CC1C2CN2C(C)C1O,1.5755,80.99,-0.2186,0.0622,0.2808,0.194816,35.513,-404.33555,-404.326549,-404.325605,-404.368445,9
81965,CC1C2NC2C(C)C1O,3.117,81.15,-0.2439,0.0687,0.3126,0.195749,34.815,-404.346531,-404.337777,-404.336832,-404.379306,9
81966,CC1C2NC2C(O)C1C,2.2637,80.29,-0.2345,0.0687,0.3032,0.195721,35.233,-404.337296,-404.328431,-404.327487,-404.370342,9
81967,CC1C2NC2C(O)C1O,3.3605,73.53,-0.2401,0.0645,0.3047,0.17298,32.803,-440.274133,-440.265988,-440.265044,-440.306306,9
81968,CC1C2OC2C(C)C1C,1.8023,84.1,-0.25,0.0804,0.3304,0.205868,36.067,-388.295458,-388.2863,-388.285356,-388.328627,9
81969,CC1C2OC2C(C)C1O,2.5277,77.28,-0.2561,0.0801,0.3362,0.182807,34.242,-424.229531,-424.2208,-424.219856,-424.262361,9
81970,CC1C2OC2C(O)C1C,2.3653,76.49,-0.2515,0.0692,0.3207,0.182919,34.291,-424.219824,-424.21109,-424.210146,-424.252946,9
81971,CC1C2OC2C(O)C1O,2.8075,69.71,-0.2516,0.0728,0.3245,0.159974,32.297,-460.155846,-460.147705,-460.146761,-460.188085,9
81972,OC1C2CC2C(O)C1O,1.4217,69.3,-0.2576,0.0592,0.3168,0.161254,31.979,-460.151621,-460.143817,-460.142873,-460.183569,9
81973,OC1C2NC2C(O)C1O,2.5173,66.06,-0.25,0.0594,0.3094,0.149943,31.08,-476.200011,-476.192362,-476.191418,-476.231674,9
81974,OC1C2OC2C(O)C1O,1.4817,62.3,-0.2614,0.0583,0.3197,0.1369,30.639,-496.080277,-496.072614,-496.07167,-496.112012,9
81975,CC1(C#C)C(O)C2CN12,1.8722,77.88,-0.2362,0.0399,0.2761,0.145399,34.493,-401.860339,-401.851374,-401.85043,-401.893401,9
81976,CC1(C#C)C2CC2C1O,0.6026,81.28,-0.2417,0.0527,0.2944,0.15716,35.353,-385.824914,-385.815802,-385.814858,-385.858104,9
81977,CC1(C#C)C2NC2C1O,2.5583,77.71,-0.2396,0.048,0.2876,0.146242,34.042,-401.867481,-401.858742,-401.857798,-401.900364,9
81978,CC1(C#C)C2OC2C1O,1.3609,73.8,-0.246,0.04,0.2859,0.13328,33.424,-421.749398,-421.740682,-421.739738,-421.782357,9
81979,CC1(C#N)C(N)C2CN12,4.8858,76.18,-0.2439,0.0227,0.2667,0.147877,33.303,-398.087131,-398.078414,-398.07747,-398.120035,9
81980,CC1(C#N)C(O)C2CN12,4.0758,72.48,-0.2574,0.0206,0.278,0.135145,32.389,-417.967729,-417.959113,-417.958169,-418.000646,9
81981,CC1(C#N)C2CC2C1O,2.9718,75.89,-0.2703,0.0345,0.3049,0.147091,33.139,-401.933723,-401.925003,-401.924058,-401.966708,9
81982,CC1(C#N)C2NC2C1N,4.6931,76.15,-0.2405,0.0368,0.2773,0.148402,33.177,-398.09316,-398.08449,-398.083546,-398.126024,9
81983,CC1(C#N)C2NC2C1O,4.4821,72.32,-0.2626,0.0294,0.2921,0.136059,31.88,-417.975606,-417.967234,-417.96629,-418.00832,9
81984,CC1(C#N)C2OC2C1N,3.5729,72.32,-0.2497,0.0273,0.277,0.135507,32.479,-417.975432,-417.966816,-417.965871,-418.008339,9
81985,CC1(C#N)C2OC2C1O,2.9871,68.51,-0.2739,0.0201,0.294,0.123038,31.303,-437.856415,-437.848053,-437.847109,-437.889219,9
81986,CC1C2CC2C1(C)C#C,0.6364,88.25,-0.2457,0.0566,0.3024,0.180732,36.614,-349.896847,-349.887538,-349.886593,-349.930064,9
81987,CC1C2CC2C1(C)C#N,4.0735,82.66,-0.274,0.0385,0.3125,0.170627,34.429,-366.006041,-365.997103,-365.996159,-366.039085,9
81988,CC1C2CC2C1(N)C#N,3.055,79.66,-0.2633,0.0297,0.293,0.159618,33.997,-382.05232,-382.04345,-382.042506,-382.085374,9
81989,CC1C2CC2C1(O)C#C,1.1398,81.48,-0.2485,0.0335,0.282,0.156967,35.39,-385.825235,-385.816105,-385.815161,-385.858449,9
81990,CC1C2CC2C1(O)C#N,3.3917,76.0,-0.2758,0.014,0.2898,0.146777,33.23,-401.931998,-401.923276,-401.922331,-401.964968,9
81991,CC1C2CN2C1(C)C#C,1.9317,84.73,-0.2338,0.0427,0.2765,0.16885,35.834,-365.933282,-365.924051,-365.923107,-365.966491,9
81992,CC1C2CN2C1(C)C#N,4.9891,79.13,-0.2537,0.0232,0.277,0.15858,33.75,-382.041055,-382.032159,-382.031215,-382.074134,9
81993,CC1C2NC2C1(C)C#C,1.4009,84.97,-0.2328,0.0537,0.2865,0.169308,35.805,-365.93759,-365.928419,-365.927475,-365.970732,9
81994,CC1C2NC2C1(C)C#N,3.7213,79.44,-0.2496,0.0349,0.2844,0.159097,33.668,-382.046514,-382.037696,-382.036752,-382.079511,9
81995,CC1C2NC2C1(N)C#N,4.2053,76.12,-0.2455,0.0234,0.2689,0.148212,33.128,-398.091308,-398.082659,-398.081715,-398.124165,9
81996,CC1C2NC2C1(O)C#C,2.1048,78.16,-0.2321,0.0297,0.2618,0.145331,34.686,-401.861049,-401.851987,-401.851043,-401.894263,9
81997,CC1C2NC2C1(O)C#N,5.1667,72.32,-0.2633,0.0157,0.279,0.135637,31.994,-417.972489,-417.964103,-417.963159,-418.005212,9
81998,CC1C2OC2C1(C)C#C,1.2382,80.98,-0.2504,0.0454,0.2958,0.156442,35.072,-385.821856,-385.812745,-385.811801,-385.855049,9
81999,CC1C2OC2C1(C)C#N,2.727,75.54,-0.2753,0.0256,0.3009,0.146227,32.941,-401.929728,-401.920978,-401.920033,-401.962751,9
82000,CC1C2OC2C1(N)C#N,1.5688,72.5,-0.2668,0.0168,0.2836,0.134965,32.663,-417.971055,-417.962272,-417.961328,-418.004228,9
82001,CC1C2OC2C1(O)C#C,2.765,74.22,-0.2481,0.0212,0.2693,0.132517,33.924,-421.745097,-421.736112,-421.735167,-421.77833,9
82002,CC1C2OC2C1(O)C#N,2.3848,68.85,-0.2746,0.0008,0.2753,0.122237,31.821,-437.85037,-437.841791,-437.840847,-437.883336,9
82003,CC1N2CC2C1(C)C#N,4.2783,79.09,-0.2499,0.0298,0.2798,0.158904,33.601,-382.042298,-382.033475,-382.032531,-382.075269,9
82004,CC1N2CC2C1(N)C#N,3.3765,76.19,-0.2469,0.0189,0.2658,0.147801,33.2,-398.088371,-398.079583,-398.078639,-398.121408,9
82005,CC1N2CC2C1(O)C#C,1.7236,77.97,-0.2346,0.0235,0.258,0.145276,34.521,-401.862408,-401.853398,-401.852453,-401.895555,9
82006,CC1N2CC2C1(O)C#N,3.2135,72.61,-0.2541,0.0028,0.2569,0.134941,32.446,-417.967673,-417.959036,-417.958091,-418.000615,9
82007,CN1C2CC2C1(C)C#N,4.5424,79.66,-0.2278,0.0284,0.2562,0.158251,33.844,-382.035652,-382.026756,-382.025812,-382.068691,9
82008,NC1(C#N)C2CC2C1O,4.7996,72.22,-0.2521,0.0252,0.2773,0.135805,32.891,-417.97679,-417.968008,-417.967064,-418.009974,9
82009,NC1(C#N)C2NC2C1O,4.8726,68.75,-0.2449,0.0189,0.2637,0.125135,31.476,-434.019774,-434.011539,-434.010594,-434.052331,9
82010,NC1(C#N)C2OC2C1O,3.4797,65.01,-0.2531,0.0084,0.2615,0.111994,30.975,-453.89955,-453.891282,-453.890338,-453.932252,9
82011,NC1C2CC2C1(N)C#N,2.8744,76.76,-0.2416,0.0264,0.268,0.148963,33.518,-398.100183,-398.091459,-398.090515,-398.133107,9
82012,NC1C2CC2C1(O)C#N,3.2755,73.17,-0.2459,0.0112,0.257,0.136111,32.769,-417.979713,-417.97113,-417.970185,-418.012534,9
82013,NC1C2NC2C1(N)C#N,4.1065,73.16,-0.2349,0.021,0.2559,0.13762,32.594,-414.139582,-414.131114,-414.13017,-414.172249,9
82014,NC1C2NC2C1(O)C#N,2.2831,69.95,-0.2382,0.0075,0.2458,0.124457,32.047,-434.01541,-434.006925,-434.005981,-434.048197,9
82015,NC1C2OC2C1(N)C#N,2.6249,69.39,-0.2424,0.012,0.2544,0.124612,31.975,-434.020896,-434.012439,-434.011495,-434.05367,9
82016,NC1C2OC2C1(O)C#N,1.7319,66.14,-0.246,-0.0022,0.2438,0.111523,31.378,-453.897295,-453.888849,-453.887905,-453.930132,9
82017,OC1C2CC2C1(O)C#C,1.6537,74.29,-0.2524,0.0206,0.2731,0.133971,33.595,-421.75427,-421.745614,-421.74467,-421.787153,9
82018,OC1C2CC2C1(O)C#N,4.1533,68.77,-0.2843,0.0149,0.2992,0.123899,31.273,-437.859811,-437.851668,-437.850724,-437.892293,9
82019,OC1C2NC2C1(O)C#C,3.7487,70.6,-0.2362,0.0285,0.2646,0.12255,32.666,-437.79181,-437.783296,-437.782352,-437.824994,9
82020,OC1C2NC2C1(O)C#N,5.9102,65.34,-0.2609,0.0079,0.2688,0.112205,30.631,-453.897545,-453.889417,-453.888473,-453.930307,9
82021,OC1C2OC2C1(O)C#C,2.2154,66.38,-0.2536,0.0229,0.2765,0.110119,31.476,-457.673381,-457.665223,-457.664279,-457.705803,9
82022,OC1C2OC2C1(O)C#N,2.7539,61.71,-0.2711,-0.0002,0.2709,0.098892,30.25,-473.776723,-473.768527,-473.767583,-473.809394,9
82023,CC1(C=O)C(O)C2CN12,1.6635,71.59,-0.2443,-0.0285,0.2158,0.145421,33.291,-439.04149,-439.032463,-439.031519,-439.075325,9
82024,CC1(C=O)C2CC2C1O,1.5568,75.44,-0.2474,-0.0244,0.2229,0.157263,34.053,-423.003373,-422.994238,-422.993294,-423.037248,9
82025,CC1(C=O)C2NC2C1O,1.9149,72.08,-0.247,-0.0237,0.2233,0.146225,32.8,-439.046797,-439.038026,-439.037082,-439.080246,9
82026,CC1(C=O)C2OC2C1O,1.0387,68.18,-0.2544,-0.0312,0.2232,0.133133,32.277,-458.927656,-458.918861,-458.917917,-458.961284,9
82027,CC1C2CC2C1(C)C=O,2.3243,82.41,-0.2484,-0.0207,0.2277,0.180817,35.257,-387.076433,-387.067169,-387.066224,-387.110114,9
82028,CC1C2CC2C1(O)C=O,2.4382,76.24,-0.2617,-0.0353,0.2264,0.157787,33.446,-423.011223,-423.002472,-423.001528,-423.044435,9
82029,CC1C2CN2C1(C)C=O,2.7652,78.55,-0.242,-0.0238,0.2182,0.169013,34.518,-403.115192,-403.105996,-403.105052,-403.148915,9
82030,CC1C2NC2C1(C)C=O,2.0377,79.13,-0.2382,-0.0246,0.2136,0.169425,34.436,-403.116385,-403.107281,-403.106337,-403.149958,9
82031,CC1C2NC2C1(O)C=O,3.4111,73.1,-0.2388,-0.038,0.2008,0.14628,32.66,-439.046151,-439.037567,-439.036623,-439.079162,9
82032,CC1C2OC2C1(C)C=O,0.8789,75.12,-0.2551,-0.0324,0.2227,0.156587,33.725,-422.999958,-422.990917,-422.989972,-423.033566,9
82033,CC1C2OC2C1(O)C=O,2.866,69.32,-0.257,-0.0454,0.2116,0.133457,31.906,-458.929433,-458.920947,-458.920003,-458.962412,9
82034,CC1N2CC2C1(C)C=O,3.3092,78.65,-0.2368,-0.0286,0.2082,0.169174,34.398,-403.112918,-403.10377,-403.102826,-403.146615,9
82035,CC1N2CC2C1(O)C=O,0.7646,72.82,-0.2489,-0.0437,0.2052,0.146124,32.566,-439.048255,-439.039651,-439.038707,-439.081332,9
82036,CN1C2CC2C1(C)C=O,2.9356,79.54,-0.2155,-0.0155,0.1999,0.168679,34.631,-403.109632,-403.100423,-403.099479,-403.143288,9
82037,OC1C2CC2C1(O)C=O,2.2653,69.04,-0.265,-0.0446,0.2203,0.13487,31.496,-458.940021,-458.931879,-458.930935,-458.972605,9
82038,OC1C2NC2C1(O)C=O,3.8898,66.44,-0.2455,-0.0406,0.2049,0.123088,31.122,-474.974415,-474.966254,-474.96531,-475.007037,9
82039,OC1C2OC2C1(O)C=O,2.7247,62.64,-0.2571,-0.0496,0.2075,0.109925,30.581,-494.85584,-494.847606,-494.846662,-494.88873,9
82040,CC1C2CC2C11CCC1,0.2307,88.97,-0.2442,0.0891,0.3332,0.206525,34.334,-351.11991,-351.111359,-351.110415,-351.152702,9
82041,CC1C2CC2C11CCO1,1.3863,81.77,-0.2324,0.077,0.3094,0.182761,32.692,-387.046892,-387.038531,-387.037587,-387.079809,9
82042,CC1C2CC2C11COC1,2.0771,81.38,-0.2412,0.0734,0.3146,0.182866,32.445,-387.038286,-387.029917,-387.028972,-387.071404,9
82043,CC1C2CN2C11COC1,2.6968,77.67,-0.2394,0.0665,0.306,0.171276,31.591,-403.078624,-403.070428,-403.069484,-403.11144,9
82044,CC1C2NC2C11CCO1,0.8762,78.47,-0.2287,0.0697,0.2984,0.171265,31.956,-403.085212,-403.076963,-403.076018,-403.118061,9
82045,CC1C2NC2C11COC1,2.8311,78.2,-0.2334,0.0727,0.3061,0.171405,31.687,-403.077178,-403.068932,-403.067988,-403.110185,9
82046,CC1C2OC2C11CCC1,1.7635,81.72,-0.2478,0.0881,0.3359,0.182246,32.849,-387.043146,-387.034771,-387.033827,-387.075935,9
82047,CC1C2OC2C11CCO1,0.7749,74.42,-0.2366,0.0705,0.307,0.158389,31.242,-422.968226,-422.960029,-422.959085,-423.001141,9
82048,CC1C2OC2C11COC1,2.2086,74.17,-0.246,0.0724,0.3184,0.158521,30.984,-422.960324,-422.952133,-422.951189,-422.993375,9
82049,CC1N2CC2C11CCC1,1.6279,85.12,-0.2227,0.0819,0.3045,0.194795,33.538,-367.158386,-367.149908,-367.148964,-367.191215,9
82050,CC1N2CC2C11CCO1,2.7694,78.02,-0.226,0.0698,0.2958,0.170934,31.922,-403.084271,-403.075989,-403.075045,-403.117149,9
82051,CC1N2CC2C11COC1,0.9602,77.66,-0.2344,0.0645,0.2989,0.171101,31.653,-403.076218,-403.067946,-403.067002,-403.109251,9
82052,CN1C2CC2C11COC1,2.0871,78.51,-0.2127,0.0757,0.2884,0.170789,31.788,-403.072478,-403.064238,-403.063294,-403.105307,9
82053,OC1C2CC2C11CCC1,1.5762,81.68,-0.2477,0.0699,0.3176,0.183277,32.99,-387.048032,-387.039746,-387.038802,-387.080714,9
82054,OC1C2CC2C11CCO1,2.3777,74.46,-0.2286,0.0608,0.2893,0.15944,31.365,-422.974056,-422.96599,-422.965046,-423.006694,9
82055,OC1C2CC2C11COC1,2.9556,74.18,-0.2427,0.0597,0.3023,0.159516,31.141,-422.965547,-422.957462,-422.956518,-422.998332,9
82056,OC1C2CN2C11CCC1,1.8332,78.5,-0.2354,0.0641,0.2995,0.171436,32.2,-403.087735,-403.079549,-403.078605,-403.120313,9
82057,OC1C2CN2C11COC1,3.4736,71.0,-0.2439,0.055,0.2989,0.147561,30.432,-439.004139,-438.996111,-438.995167,-439.036859,9
82058,OC1C2NC2C11CCC1,2.5425,78.38,-0.2365,0.0739,0.3104,0.172096,31.807,-403.088539,-403.080526,-403.079582,-403.121155,9
82059,OC1C2NC2C11CCO1,2.3346,71.03,-0.2277,0.0585,0.2862,0.148255,30.219,-439.013821,-439.006039,-439.005095,-439.046313,9
82060,OC1C2NC2C11COC1,3.6963,70.87,-0.2419,0.0637,0.3056,0.148439,29.902,-439.005969,-438.998202,-438.997257,-439.038606,9
82061,OC1C2OC2C11CCC1,1.8461,74.39,-0.2473,0.0771,0.3245,0.159185,31.177,-422.970408,-422.962425,-422.96148,-423.003085,9
82062,OC1C2OC2C11CCO1,1.1658,67.13,-0.2336,0.0579,0.2915,0.135393,29.542,-458.894624,-458.886894,-458.885949,-458.927134,9
82063,OC1C2OC2C11COC1,2.3403,66.97,-0.2489,0.0658,0.3147,0.135523,29.262,-458.886828,-458.879096,-458.878152,-458.919523,9
82064,CC(=O)C1C(O)C2CN12,2.1669,71.65,-0.2505,-0.0413,0.2092,0.146837,31.985,-439.051544,-439.043022,-439.042078,-439.085097,9
82065,CC(=O)C1C2CC2C1O,3.6461,75.17,-0.2325,-0.0076,0.2249,0.157558,33.703,-423.010448,-423.001352,-423.000408,-423.044679,9
82066,CC(=O)C1C2NC2C1O,3.1332,71.45,-0.2324,-0.0068,0.2256,0.146847,32.138,-439.053374,-439.044862,-439.043917,-439.086757,9
82067,CC(=O)C1C2OC2C1O,3.2662,67.66,-0.2425,-0.0154,0.2271,0.133844,31.533,-458.934787,-458.926266,-458.925322,-458.968368,9
82068,CC1C(C2CN12)C(C)=O,3.5476,79.45,-0.2346,-0.0144,0.2203,0.169255,34.145,-403.124242,-403.114967,-403.114023,-403.158787,9
82069,CC1C2CC2C1C(C)=O,2.6033,82.45,-0.2298,-0.0109,0.2189,0.181365,34.833,-387.084366,-387.075102,-387.074158,-387.118713,9
82070,CC1C2CC2C1C(N)=O,3.3838,78.98,-0.232,0.0271,0.2591,0.171155,34.478,-403.156384,-403.147258,-403.146313,-403.190519,9
82071,CC1C2CC2N1C(C)=O,3.9464,81.32,-0.2227,0.0359,0.2586,0.169658,34.192,-403.147724,-403.138437,-403.137493,-403.182331,9
82072,CC1C2CC2N1C(N)=O,3.6215,76.35,-0.225,0.053,0.278,0.159824,33.311,-419.210188,-419.201491,-419.200547,-419.243537,9
82073,CC1C2CN2C1C(C)=O,1.4976,78.0,-0.2363,-0.0176,0.2187,0.169308,34.104,-403.121507,-403.112245,-403.111301,-403.156104,9
82074,CC1C2CN2C1C(N)=O,2.2488,74.31,-0.2363,0.0265,0.2627,0.159629,33.486,-419.196097,-419.187266,-419.186321,-419.229575,9
82075,CC1C2NC2C1C(C)=O,3.2888,78.79,-0.2251,-0.0049,0.2202,0.169631,34.121,-403.120703,-403.111555,-403.110611,-403.154948,9
82076,CC1C2NC2C1C(N)=O,3.5256,75.11,-0.228,0.0353,0.2633,0.159552,33.664,-419.192521,-419.183653,-419.182709,-419.226561,9
82077,CC1C2OC2C1C(C)=O,4.0401,74.95,-0.2395,-0.0134,0.2261,0.156678,33.402,-423.004724,-422.995549,-422.994605,-423.039721,9
82078,CC1C2OC2C1C(N)=O,4.626,71.18,-0.2424,0.0268,0.2691,0.146472,33.089,-439.076799,-439.067854,-439.066909,-439.110952,9
82079,CN1C2CC2C1C(C)=O,2.1295,79.89,-0.2039,-0.016,0.188,0.169171,34.154,-403.115589,-403.10639,-403.105446,-403.149703,9
82080,CN1C2CC2C1C(N)=O,3.8598,75.18,-0.2077,0.0229,0.2307,0.159078,33.662,-419.186097,-419.177232,-419.176288,-419.219711,9
82081,C[NH+]1C2CC2C1C([O-])=O,10.1389,72.55,-0.1966,0.0112,0.2078,0.148186,31.229,-439.03109,-439.022743,-439.021799,-439.064446,9
82082,NC(=O)C1C(O)C2CN12,3.4776,68.06,-0.2455,-0.0034,0.2421,0.136999,31.236,-455.125356,-455.117191,-455.116247,-455.158567,9
82083,NC(=O)C1C2CC2C1O,2.7615,70.93,-0.2338,0.0325,0.2663,0.148402,32.366,-439.08674,-439.07837,-439.077426,-439.12003,9
82084,NC(=O)C1C2NC2C1O,3.0905,67.67,-0.2335,0.0363,0.2698,0.137527,30.904,-455.128099,-455.120154,-455.11921,-455.160796,9
82085,NC(=O)C1C2OC2C1O,2.9407,63.94,-0.242,0.0289,0.2709,0.124523,30.347,-475.009112,-475.001177,-475.000233,-475.041902,9
82086,[NH3+]C1C2CC2C1C([O-])=O,6.4755,70.9,-0.238,0.0317,0.2696,0.149244,30.797,-439.08778,-439.07974,-439.078796,-439.120857,9
82087,[NH3+]C1C2CN2C1C([O-])=O,6.4794,67.44,-0.2517,0.0139,0.2656,0.137478,30.12,-455.120705,-455.112824,-455.11188,-455.153474,9
82088,[NH3+]C1C2NC2C1C([O-])=O,6.6754,67.66,-0.2407,0.0319,0.2726,0.138048,29.856,-455.1279,-455.120189,-455.119245,-455.160382,9
82089,[NH3+]C1C2OC2C1C([O-])=O,6.3772,63.95,-0.2511,0.024,0.2751,0.125105,29.182,-475.009655,-475.001989,-475.001044,-475.042203,9
82090,CC1C2CC2C1C1CC1,0.2018,89.19,-0.2485,0.087,0.3356,0.206513,34.765,-351.113747,-351.104913,-351.103969,-351.147354,9
82091,CC1C2CC2C1C1CO1,1.8882,81.82,-0.2494,0.0772,0.3266,0.182678,32.984,-387.035564,-387.027002,-387.026058,-387.069003,9
82092,CC1C2CC2C1N1CC1,1.0943,86.43,-0.2286,0.0832,0.3119,0.194582,33.747,-367.150812,-367.142132,-367.141187,-367.184218,9
82093,CC1C2CN2C1C1CO1,1.1954,77.61,-0.2304,0.0785,0.3089,0.171346,31.949,-403.074333,-403.066033,-403.065089,-403.107179,9
82094,CC1C2NC2C1C1CO1,2.3008,78.62,-0.2302,0.0768,0.307,0.171201,32.219,-403.076437,-403.068008,-403.067064,-403.10976,9
82095,CC1C2NC2C1N1CC1,2.259,82.22,-0.2134,0.0779,0.2913,0.183442,32.967,-383.186436,-383.177962,-383.177017,-383.219554,9
82096,CC1C2OC2C1C1CC1,1.6697,82.03,-0.2458,0.09,0.3358,0.182195,33.246,-387.038585,-387.029957,-387.029013,-387.072109,9
82097,CC1C2OC2C1C1CO1,2.5823,74.66,-0.255,0.0737,0.3287,0.158335,31.468,-422.960276,-422.951919,-422.950975,-422.993637,9
82098,CC1C2OC2C1N1CC1,1.4963,78.26,-0.2229,0.0792,0.3021,0.170615,32.205,-403.071127,-403.062739,-403.061795,-403.104186,9
82099,OC1C2CC2C1C1CC1,1.5536,81.98,-0.2456,0.0676,0.3132,0.183022,33.516,-387.040855,-387.032222,-387.031278,-387.074568,9
82100,OC1C2CC2C1C1CO1,1.7836,74.89,-0.2474,0.0607,0.3081,0.159155,31.677,-422.962403,-422.954081,-422.953137,-422.995805,9
82101,OC1C2CC2C1N1CC1,2.4822,79.12,-0.2379,0.0775,0.3153,0.171609,32.056,-403.080059,-403.071817,-403.070873,-403.113303,9
82102,OC1C2CN2C1C1CC1,1.8416,79.05,-0.2298,0.064,0.2938,0.171389,32.608,-403.078123,-403.069643,-403.068699,-403.111544,9
82103,OC1C2CN2C1C1CN1,1.2006,75.13,-0.2373,0.0547,0.292,0.160418,31.538,-419.117429,-419.109138,-419.108194,-419.150924,9
82104,OC1C2CN2C1C1CO1,3.7579,71.68,-0.2388,0.0502,0.2891,0.147304,30.917,-438.997877,-438.989623,-438.988679,-439.031245,9
82105,OC1C2NC2C1C1CC1,2.5693,78.74,-0.234,0.0737,0.3077,0.172083,32.176,-403.083165,-403.074947,-403.074002,-403.116429,9
82106,OC1C2NC2C1C1CO1,2.3619,71.32,-0.2442,0.0685,0.3127,0.148211,30.389,-439.00522,-438.997265,-438.996321,-439.038362,9
82107,OC1C2NC2C1N1CC1,3.594,74.78,-0.2182,0.069,0.2872,0.16038,31.17,-419.113651,-419.105666,-419.104722,-419.14645,9
82108,OC1C2OC2C1C1CC1,1.762,74.85,-0.2444,0.0752,0.3196,0.159106,31.561,-422.965321,-422.957122,-422.956178,-422.998694,9
82109,OC1C2OC2C1C1CN1,2.6296,71.3,-0.2394,0.0646,0.304,0.148081,30.497,-439.004286,-438.996287,-438.995343,-439.037412,9
82110,OC1C2OC2C1C1CO1,1.6442,67.47,-0.256,0.0624,0.3184,0.135207,29.778,-458.886737,-458.878804,-458.87786,-458.919964,9
82111,OC1C2OC2C1N1CC1,2.4256,70.98,-0.2269,0.0696,0.2965,0.147308,30.616,-438.996091,-438.988095,-438.987151,-439.029022,9
82112,CC1C(CC#N)C2CN12,3.1691,78.43,-0.2448,0.0321,0.2768,0.159769,32.352,-382.040655,-382.032021,-382.031077,-382.074237,9
82113,CC1C2CC2C1CC#C,0.8349,87.37,-0.2487,0.0588,0.3075,0.181621,35.345,-349.894101,-349.884976,-349.884032,-349.927822,9
82114,CC1C2CC2C1CC#N,4.1167,82.24,-0.2689,0.0397,0.3086,0.171459,33.192,-366.003459,-365.99472,-365.993776,-366.037019,9
82115,CC1C2CC2N1CC#N,4.4159,79.43,-0.2267,0.0284,0.255,0.159184,32.513,-382.033411,-382.024802,-382.023858,-382.066855,9
82116,CC1C2CN2C1CC#N,5.464,79.02,-0.2454,0.0345,0.2799,0.159824,32.31,-382.038484,-382.02986,-382.028916,-382.072144,9
82117,CC1C2NC2C1CC#N,5.1586,79.09,-0.2431,0.0425,0.2857,0.160018,32.37,-382.044321,-382.035741,-382.034797,-382.077744,9
82118,CC1C2OC2C1CC#C,1.6854,80.03,-0.2505,0.0557,0.3061,0.157331,33.783,-385.818461,-385.80956,-385.808616,-385.852095,9
82119,CC1C2OC2C1CC#N,3.7631,74.99,-0.2688,0.0361,0.3049,0.147158,31.623,-401.927475,-401.918969,-401.918024,-401.960919,9
82120,CN1C2CC2C1CC#N,4.3236,79.49,-0.217,0.0335,0.2506,0.159369,32.456,-382.033745,-382.025122,-382.024178,-382.067117,9
82121,OC1C2CC2C1CC#C,1.3586,80.36,-0.2477,0.0499,0.2976,0.158575,33.609,-385.823852,-385.815222,-385.814278,-385.857042,9
82122,OC1C2CC2C1CC#N,3.6632,75.2,-0.2646,0.0349,0.2995,0.148266,31.586,-401.932878,-401.924565,-401.923621,-401.966044,9
82123,OC1C2CN2C1CC#C,2.6683,77.19,-0.2372,0.0532,0.2904,0.146235,33.257,-401.857177,-401.848325,-401.847381,-401.891105,9
82124,OC1C2CN2C1CC#N,6.1329,72.15,-0.2517,0.0351,0.2869,0.136041,31.115,-417.965705,-417.957249,-417.956305,-417.999474,9
82125,OC1C2NC2C1CC#C,3.2808,76.86,-0.24,0.0625,0.3026,0.147135,32.731,-401.862859,-401.854333,-401.853389,-401.896365,9
82126,OC1C2NC2C1CC#N,4.9491,72.15,-0.2461,0.0383,0.2844,0.13667,30.838,-417.969913,-417.961741,-417.960796,-418.002871,9
82127,OC1C2OC2C1CC#C,2.1299,72.82,-0.2516,0.0572,0.3088,0.13415,32.106,-421.744476,-421.73598,-421.735035,-421.778037,9
82128,OC1C2OC2C1CC#N,4.9353,67.9,-0.27,0.037,0.3071,0.123961,29.955,-437.85304,-437.84494,-437.843996,-437.886382,9
82129,CC1C(CC=O)C2CN12,2.0347,78.79,-0.2359,-0.0267,0.2092,0.169835,33.254,-403.109649,-403.100608,-403.099664,-403.14427,9
82130,CC1C(NC=O)C2CN12,3.4096,76.53,-0.2402,0.023,0.2632,0.159614,32.463,-419.185884,-419.177053,-419.176109,-419.220818,9
82131,CC1C(OC=N)C2CN12,2.3859,78.0,-0.2442,0.0202,0.2644,0.158951,32.339,-419.155278,-419.146438,-419.145494,-419.189768,9
82132,CC1C(OC=O)C2CN12,2.3827,73.39,-0.2515,0.0028,0.2544,0.146681,31.361,-439.05874,-439.050077,-439.049133,-439.092983,9
82133,CC1C2CC2C1CC=O,2.8115,82.5,-0.2459,-0.0198,0.226,0.181492,34.101,-387.071661,-387.062522,-387.061578,-387.106221,9
82134,CC1C2CC2C1NC=O,3.6703,79.86,-0.246,0.0308,0.2768,0.171279,33.313,-403.148962,-403.140022,-403.139078,-403.183504,9
82135,CC1C2CC2C1OC=N,3.415,81.67,-0.2532,0.0271,0.2804,0.170608,33.196,-403.11827,-403.109284,-403.10834,-403.152913,9
82136,CC1C2CC2C1OC=O,4.1513,77.03,-0.2698,0.0111,0.281,0.158415,32.184,-423.022138,-423.013358,-423.012414,-423.056505,9
82137,CC1C2CC2N1CC=O,2.9402,79.56,-0.2171,-0.022,0.1951,0.169296,33.467,-403.105623,-403.096624,-403.09568,-403.140017,9
82138,CC1C2CN2C1CC=O,3.6657,79.09,-0.2368,-0.0208,0.216,0.169803,33.33,-403.108727,-403.099613,-403.098669,-403.143587,9
82139,CC1C2NC2C1CC=O,4.0724,79.37,-0.2327,-0.0175,0.2152,0.169989,33.323,-403.111539,-403.102519,-403.101575,-403.146117,9
82140,CC1C2NC2C1NC=O,4.0963,77.31,-0.2379,0.0342,0.2721,0.160095,32.277,-419.190862,-419.182189,-419.181245,-419.22488,9
82141,CC1C2NC2C1OC=N,4.6328,78.65,-0.2353,0.0274,0.2627,0.158974,32.451,-419.1536,-419.144728,-419.143784,-419.188211,9
82142,CC1C2NC2C1OC=O,5.3129,73.96,-0.2421,0.0107,0.2528,0.146838,31.41,-439.05753,-439.048899,-439.047955,-439.091695,9
82143,CC1C2OC2C1CC=O,3.2764,75.37,-0.2488,-0.0236,0.2252,0.157181,32.553,-422.995425,-422.986498,-422.985553,-423.029985,9
82144,CC1C2OC2C1NC=O,2.5728,73.32,-0.2477,0.0266,0.2743,0.147173,31.59,-439.073262,-439.06465,-439.063706,-439.107302,9
82145,CC1C2OC2C1OC=N,4.724,74.62,-0.253,0.0213,0.2743,0.146097,31.698,-439.036996,-439.028202,-439.027257,-439.071635,9
82146,CC1C2OC2C1OC=O,4.8956,70.0,-0.2665,0.0039,0.2703,0.133977,30.651,-458.940524,-458.931977,-458.931032,-458.974684,9
82147,OC1C2CC2C1CC=O,3.8853,74.96,-0.2429,-0.0127,0.2302,0.15789,32.89,-422.999335,-422.990409,-422.989465,-423.033878,9
82148,OC1C2CC2C1NC=O,3.747,72.08,-0.2459,0.0161,0.2621,0.148803,31.074,-439.079255,-439.071132,-439.070188,-439.112,9
82149,OC1C2CC2C1OC=N,2.9511,73.82,-0.2504,0.0226,0.2729,0.147345,31.803,-439.046026,-439.037401,-439.036457,-439.079958,9
82150,OC1C2CC2C1OC=O,4.3047,68.97,-0.2698,0.0068,0.2767,0.135138,30.809,-458.948816,-458.940397,-458.939452,-458.982471,9
82151,OC1C2CN2C1CC=O,3.1915,72.35,-0.2385,-0.021,0.2174,0.146333,31.964,-439.035127,-439.026318,-439.025373,-439.069746,9
82152,OC1C2NC2C1CC=O,4.8442,72.21,-0.2367,-0.0127,0.2239,0.147278,31.432,-439.041984,-439.033535,-439.032591,-439.075839,9
82153,OC1C2NC2C1NC=O,5.0143,70.08,-0.2378,0.0308,0.2686,0.136973,30.625,-455.117504,-455.109255,-455.10831,-455.151387,9
82154,OC1C2NC2C1OC=N,4.5198,70.64,-0.2441,0.0276,0.2717,0.13623,30.529,-455.08294,-455.074714,-455.07377,-455.116359,9
82155,OC1C2NC2C1OC=O,5.8465,65.68,-0.2562,0.0107,0.2669,0.124025,29.499,-474.986096,-474.97808,-474.977135,-475.019261,9
82156,OC1C2OC2C1CC=O,3.3739,68.26,-0.2443,-0.0195,0.2248,0.134266,30.835,-458.9233,-458.914873,-458.913929,-458.957221,9
82157,OC1C2OC2C1NC=O,1.7519,66.4,-0.2464,0.0237,0.2701,0.123595,30.26,-474.996068,-474.987688,-474.986744,-475.030329,9
82158,OC1C2OC2C1OC=N,4.2458,66.79,-0.253,0.0202,0.2733,0.123243,29.888,-474.963901,-474.955703,-474.954759,-474.997415,9
82159,OC1C2OC2C1OC=O,5.0346,61.93,-0.2692,0.0024,0.2716,0.111015,28.871,-494.866663,-494.858664,-494.85772,-494.899956,9
82160,CC12CC1C(O)C1CC21,1.494,81.0,-0.2391,0.0702,0.3093,0.183348,33.698,-387.069463,-387.061182,-387.060238,-387.101662,9
82161,CC12CC1C(O)C1CN21,1.0894,77.73,-0.2256,0.0598,0.2854,0.171347,32.901,-403.105365,-403.097217,-403.096272,-403.13745,9
82162,CC12CC1C(O)C1NC21,2.6209,77.27,-0.2317,0.0673,0.299,0.172456,32.527,-403.11646,-403.108464,-403.10752,-403.148445,9
82163,CC12CC1C(O)C1OC21,2.2318,73.43,-0.2488,0.0673,0.3161,0.159472,31.965,-423.000068,-422.992048,-422.991104,-423.032157,9
82164,CC12NC1C(O)C1CC21,2.752,77.26,-0.2303,0.0682,0.2986,0.17248,32.518,-403.118629,-403.110678,-403.109734,-403.150526,9
82165,CC12NC1C(O)C1NC21,3.4449,74.02,-0.2214,0.0639,0.2852,0.160838,31.734,-419.156028,-419.148172,-419.147228,-419.187883,9
82166,CC12NC1C(O)C1OC21,3.8053,70.12,-0.2366,0.0627,0.2993,0.148066,30.955,-439.039556,-439.031779,-439.030835,-439.071407,9
82167,CC12OC1C(O)C1CC21,2.329,73.47,-0.248,0.0686,0.3165,0.159457,32.022,-423.004383,-422.996385,-422.99544,-423.036445,9
82168,CC12OC1C(O)C1NC21,3.7025,70.18,-0.2376,0.0631,0.3007,0.148033,31.044,-439.041705,-439.033905,-439.03296,-439.073584,9
82169,CC12OC1C(O)C1OC21,3.4748,66.32,-0.2511,0.0487,0.2998,0.135186,30.326,-458.923854,-458.91611,-458.915166,-458.955756,9
82170,CC1C2CC2(C)C2CN12,1.5061,84.97,-0.2255,0.0917,0.3172,0.195192,34.028,-367.191335,-367.182933,-367.181989,-367.223616,9
82171,CC1C2CC2(O)C2CN12,1.2272,77.85,-0.228,0.0735,0.3015,0.171522,32.888,-403.11306,-403.104932,-403.103988,-403.145095,9
82172,CC1C2CC2C2(C)CC12,0.3572,88.22,-0.2365,0.0826,0.3191,0.206939,34.953,-351.145221,-351.136702,-351.135758,-351.177552,9
82173,CC1C2CC2C2(C)OC12,1.8125,81.17,-0.2508,0.0843,0.3351,0.182693,33.443,-387.080864,-387.072519,-387.071574,-387.11316,9
82174,CC1C2CC2C2(O)CC12,1.0489,80.72,-0.2384,0.08,0.3183,0.183145,33.874,-387.068025,-387.059789,-387.058845,-387.100086,9
82175,CC1C2NC2(C)C2CN12,1.3468,81.2,-0.2336,0.0863,0.3199,0.183938,33.15,-383.235372,-383.227104,-383.22616,-383.26759,9
82176,CC1C2NC2C2(C)CN12,2.1919,81.72,-0.2167,0.0737,0.2904,0.18374,33.259,-383.231022,-383.222777,-383.221833,-383.263153,9
82177,CC1C2NC2C2(C)NC12,2.5608,81.96,-0.2188,0.0704,0.2892,0.183942,33.314,-383.229029,-383.220752,-383.219808,-383.261232,9
82178,CC1C2NC2C2(C)OC12,3.0745,78.02,-0.2365,0.0727,0.3092,0.171119,32.643,-403.116626,-403.108383,-403.107439,-403.148894,9
82179,CC1C2NC2C2(O)CC12,1.3264,77.54,-0.2308,0.0713,0.302,0.171898,32.934,-403.113196,-403.105126,-403.104182,-403.145137,9
82180,CC1C2OC2(C)C2CN12,2.4604,77.6,-0.2315,0.0826,0.314,0.17092,32.598,-403.118911,-403.11069,-403.109746,-403.151136,9
82181,CC1C2OC2C2(C)CC12,1.8345,81.12,-0.2484,0.0828,0.3312,0.182857,33.286,-387.076504,-387.068191,-387.067247,-387.108768,9
82182,CC1C2OC2C2(C)CN12,1.1061,77.83,-0.2215,0.0754,0.2969,0.170949,32.494,-403.115816,-403.107644,-403.1067,-403.147951,9
82183,CC1C2OC2C2(C)NC12,3.175,77.97,-0.2328,0.0736,0.3064,0.17119,32.536,-403.114492,-403.106289,-403.105344,-403.1467,9
82184,CC1C2OC2C2(C)OC12,3.13,74.07,-0.2562,0.0643,0.3206,0.158355,31.865,-423.00079,-422.992629,-422.991685,-423.033046,9
82185,CC1C2OC2C2(O)CC12,0.5466,73.62,-0.2494,0.0779,0.3272,0.159107,32.173,-422.99829,-422.990296,-422.989352,-423.030225,9
82186,OC1C2CC2C2(O)CC12,1.6445,73.58,-0.2418,0.0673,0.3092,0.159639,32.579,-422.992308,-422.984324,-422.98338,-423.02422,9
82187,OC1C2NC2C2(O)CC12,2.7958,69.84,-0.2357,0.0632,0.2989,0.148674,31.426,-439.03868,-439.030984,-439.030039,-439.070377,9
82188,OC1C2OC2C2(O)CC12,1.8997,66.05,-0.2529,0.0631,0.316,0.135709,30.839,-458.921671,-458.913966,-458.913022,-458.953454,9
82189,CC12CC1C1CC1C2O,1.5331,80.37,-0.2376,0.0681,0.3057,0.183472,33.754,-387.069488,-387.061108,-387.060164,-387.101836,9
82190,CC12CC1C1NC1C2O,2.4781,77.09,-0.2318,0.0664,0.2983,0.172562,32.417,-403.116513,-403.108564,-403.10762,-403.148435,9
82191,CC12CC1C1OC1C2O,2.0361,73.24,-0.2494,0.0664,0.3157,0.159542,31.872,-423.000194,-422.992211,-422.991267,-423.032248,9
82192,CC12CC1N1CC1C2O,1.2795,77.37,-0.2244,0.059,0.2834,0.171557,32.79,-403.103797,-403.095642,-403.094698,-403.135886,9
82193,CC12CN1C1CC1C2O,2.0081,77.36,-0.225,0.062,0.287,0.171465,32.861,-403.106332,-403.098189,-403.097245,-403.138397,9
82194,CC12NC1C1CC1C2O,2.5437,77.12,-0.2307,0.0669,0.2976,0.172498,32.488,-403.119301,-403.111336,-403.110392,-403.151209,9
82195,CC12NC1C1NC1C2O,3.2191,73.88,-0.2215,0.0624,0.2839,0.160987,31.621,-419.156615,-419.148807,-419.147863,-419.188381,9
82196,CC12NC1C1OC1C2O,3.6514,69.96,-0.2374,0.0611,0.2986,0.148201,30.835,-439.040093,-439.032366,-439.031422,-439.071861,9
82197,CC12OC1C1CC1C2O,2.0435,73.29,-0.2485,0.0703,0.3188,0.159512,31.999,-423.005006,-422.997007,-422.996063,-423.037025,9
82198,CC12OC1C1NC1C2O,3.458,69.98,-0.2374,0.0629,0.3004,0.148142,30.968,-439.042214,-439.034441,-439.033497,-439.074032,9
82199,CC12OC1C1OC1C2O,3.2992,66.07,-0.2515,0.0464,0.298,0.135294,30.234,-458.9242,-458.916492,-458.915548,-458.956035,9
82200,CC1C2CC2C2CC12C,0.3483,87.74,-0.2362,0.0801,0.3163,0.207016,34.88,-351.145107,-351.136611,-351.135667,-351.177395,9
82201,CC1C2CC2C2CC12O,1.0481,80.49,-0.2399,0.0758,0.3157,0.183193,33.862,-387.069167,-387.0609,-387.059956,-387.101274,9
82202,CC1C2CC2C2OC12C,1.8181,80.68,-0.2508,0.0804,0.3312,0.182762,33.403,-387.080477,-387.072149,-387.071205,-387.112736,9
82203,CC1C2CN2C2CC12C,1.5239,84.26,-0.2237,0.0787,0.3024,0.195215,34.016,-367.180414,-367.172038,-367.171094,-367.21262,9
82204,CC1C2CN2C2CC12O,2.5743,77.04,-0.2264,0.0703,0.2967,0.171404,32.978,-403.103764,-403.095621,-403.094676,-403.135787,9
82205,CC1C2NC2C2CC12O,0.9342,77.33,-0.2315,0.0738,0.3053,0.171831,32.966,-403.114956,-403.106836,-403.105892,-403.14698,9
82206,CC1C2NC2C2NC12C,2.5155,81.49,-0.2186,0.0677,0.2863,0.18401,33.251,-383.228985,-383.220742,-383.219798,-383.261134,9
82207,CC1C2NC2C2OC12C,3.0427,77.49,-0.2362,0.0708,0.307,0.171151,32.614,-403.116294,-403.108076,-403.107131,-403.148511,9
82208,CC1C2OC2C2CC12C,1.8388,80.65,-0.2491,0.0806,0.3297,0.182892,33.204,-387.076452,-387.068189,-387.067245,-387.108642,9
82209,CC1C2OC2C2CC12O,1.0518,73.44,-0.2539,0.0701,0.3241,0.159048,32.19,-423.000152,-422.992111,-422.991166,-423.032177,9
82210,CC1C2OC2C2NC12C,3.201,77.48,-0.2336,0.07,0.3036,0.171267,32.449,-403.114346,-403.106194,-403.10525,-403.146482,9
82211,CC1C2OC2C2OC12C,3.1902,73.49,-0.2574,0.0602,0.3176,0.15838,31.824,-423.000299,-422.99217,-422.991226,-423.032499,9
82212,CC1N2CC2C2CC12C,1.391,84.37,-0.2163,0.0828,0.299,0.195242,34.031,-367.183613,-367.175253,-367.174309,-367.215777,9
82213,CC1N2CC2C2CC12O,2.1348,77.15,-0.2214,0.0701,0.2915,0.171469,32.977,-403.106887,-403.098773,-403.097829,-403.138837,9
82214,CC1N2CC2C2NC12C,2.3101,81.28,-0.2177,0.0705,0.2882,0.183873,33.148,-383.230934,-383.222724,-383.22178,-383.263004,9
82215,CC1N2CC2C2OC12C,1.2664,77.39,-0.2215,0.0729,0.2944,0.171002,32.505,-403.117671,-403.109488,-403.108544,-403.149804,9
82216,OC1C2CC2C2CC12O,1.5754,73.03,-0.24,0.0653,0.3053,0.1598,32.605,-422.993281,-422.985222,-422.984278,-423.025318,9
82217,OC1C2CN2C2CC12O,2.1559,70.06,-0.2273,0.0556,0.2829,0.147847,31.66,-439.026991,-439.019143,-439.018198,-439.058798,9
82218,OC1C2NC2C2CC12O,1.8967,69.71,-0.233,0.0644,0.2974,0.148841,31.297,-439.040254,-439.032603,-439.031659,-439.071903,9
82219,OC1C2OC2C2CC12O,0.8094,65.95,-0.2485,0.0632,0.3116,0.135853,30.71,-458.92345,-458.915793,-458.914849,-458.955184,9
82220,CC1C2CC(O2)C2CN12,2.2623,76.95,-0.2181,0.0777,0.2958,0.173323,30.117,-403.10177,-403.094537,-403.093593,-403.13292,9
82221,CC1C2CC2C2CC1C2,0.1917,87.6,-0.2522,0.0821,0.3343,0.209312,32.332,-351.144567,-351.13701,-351.136066,-351.17591,9
82222,CC1C2CC2C2CC1O2,1.5484,79.9,-0.2359,0.0781,0.314,0.185393,30.883,-387.067726,-387.060367,-387.059423,-387.099004,9
82223,CC1C2NC2C2CC1O2,1.489,76.65,-0.235,0.0683,0.3033,0.174033,29.998,-403.112704,-403.105482,-403.104538,-403.143912,9
82224,CC1C2OC2C2CC1C2,1.7331,80.39,-0.2594,0.0824,0.3418,0.18521,30.7,-387.074938,-387.067596,-387.066652,-387.106198,9
82225,CC1C2OC2C2CC1O2,0.5508,72.71,-0.2434,0.0643,0.3077,0.16118,29.276,-422.99637,-422.989213,-422.988269,-423.027586,9
82226,OC1C2CC2C2CC1C2,1.3627,80.71,-0.2507,0.073,0.3238,0.185998,30.925,-387.0701,-387.062851,-387.061907,-387.10123,9
82227,OC1C2CC2C2CC1O2,0.7674,72.97,-0.2354,0.064,0.2994,0.161841,29.625,-422.991602,-422.984475,-422.983531,-423.022757,9
82228,OC1C2CN2C2CC1C2,2.0161,77.53,-0.2224,0.0679,0.2903,0.173999,30.175,-403.104796,-403.097646,-403.096702,-403.135852,9
82229,OC1C2NC2C2CC1C2,2.5154,76.74,-0.2438,0.0672,0.3109,0.175059,29.793,-403.117746,-403.110775,-403.109831,-403.148654,9
82230,OC1C2NC2C2CC1O2,2.5008,69.02,-0.2365,0.0608,0.2972,0.151046,28.357,-439.038585,-439.03181,-439.030865,-439.069424,9
82231,OC1C2OC2C2CC1C2,2.2253,72.87,-0.2571,0.0775,0.3346,0.162095,29.205,-423.000666,-422.993704,-422.99276,-423.031625,9
82232,OC1C2OC2C2CC1O2,1.4757,65.85,-0.245,0.0544,0.2994,0.137586,28.012,-458.916389,-458.90948,-458.908536,-458.947433,9
82233,CC1C2CC2C2CCC12,0.2995,87.24,-0.2553,0.0757,0.331,0.20854,32.881,-351.146313,-351.138388,-351.137444,-351.178261,9
82234,CC1C2CC2C2COC12,1.6891,80.43,-0.2434,0.0746,0.318,0.184989,30.968,-387.073202,-387.0656,-387.064656,-387.104914,9
82235,CC1C2CC2C2OCC12,1.9183,79.93,-0.2418,0.0719,0.3137,0.18489,31.034,-387.069981,-387.06231,-387.061366,-387.101942,9
82236,CC1C2CN2C2COC12,0.7321,76.95,-0.2281,0.0723,0.3004,0.173359,30.015,-403.108907,-403.101496,-403.100552,-403.140431,9
82237,CC1C2COC2C2CN12,1.4371,76.52,-0.2283,0.0617,0.29,0.173159,30.139,-403.106296,-403.0988,-403.097856,-403.138067,9
82238,CC1C2NC2C2OCC12,2.7083,76.83,-0.2283,0.0679,0.2963,0.173618,30.142,-403.111636,-403.104169,-403.103225,-403.143293,9
82239,CC1C2OC2C2CCC12,1.7357,80.46,-0.2519,0.0814,0.3333,0.184554,31.17,-387.077518,-387.069804,-387.06886,-387.109409,9
82240,CC1C2OC2C2COC12,2.6923,73.46,-0.2402,0.0732,0.3133,0.160751,29.366,-422.999909,-422.992461,-422.991517,-423.031714,9
82241,CC1C2OC2C2OCC12,3.0079,73.06,-0.239,0.0612,0.3002,0.160818,29.36,-422.995971,-422.988552,-422.987607,-423.027696,9
82242,CC1C2OCC2C2CN12,1.4941,76.97,-0.2258,0.0732,0.2991,0.173315,30.045,-403.110339,-403.102912,-403.101968,-403.141883,9
82243,OC1C2CC2C2CCC12,1.3977,80.07,-0.25,0.0648,0.3148,0.185227,31.474,-387.070767,-387.063133,-387.062189,-387.102579,9
82244,OC1C2CC2C2COC12,2.8133,72.72,-0.2478,0.0585,0.3064,0.16206,29.263,-422.998191,-422.99106,-422.990116,-423.02959,9
82245,OC1C2CC2C2OCC12,2.5245,72.97,-0.2439,0.0556,0.2995,0.161561,29.623,-422.993923,-422.986574,-422.985629,-423.025674,9
82246,OC1C2CN2C2CCC12,1.1103,76.58,-0.2213,0.0611,0.2824,0.173477,30.598,-403.106337,-403.098843,-403.097898,-403.138026,9
82247,OC1C2CN2C2COC12,1.5736,69.32,-0.2338,0.049,0.2828,0.150288,28.352,-439.032235,-439.025276,-439.024332,-439.063464,9
82248,OC1C2NC2C2CCC12,2.4688,76.53,-0.2366,0.0651,0.3017,0.174352,30.276,-403.117874,-403.110515,-403.109571,-403.149576,9
82249,OC1C2NC2C2COC12,3.7364,69.56,-0.2345,0.0572,0.2916,0.150527,28.507,-439.041012,-439.033991,-439.033047,-439.072268,9
82250,OC1C2NC2C2OCC12,2.564,69.27,-0.2395,0.058,0.2976,0.150551,28.42,-439.037453,-439.030415,-439.029471,-439.068959,9
82251,OC1C2OC2C2CCC12,1.9525,72.87,-0.2507,0.0678,0.3185,0.161264,29.752,-423.001613,-422.994217,-422.993273,-423.033427,9
82252,OC1C2OC2C2COC12,3.4699,65.85,-0.2445,0.0534,0.2979,0.137793,27.662,-458.924459,-458.917539,-458.916595,-458.955708,9
82253,OC1C2OC2C2OCC12,2.2297,65.62,-0.2489,0.0541,0.3029,0.137673,27.78,-458.919553,-458.912541,-458.911597,-458.951061,9
82254,CC1C2CC2C=C1C#C,0.8467,90.97,-0.2163,-0.0177,0.1986,0.159152,33.12,-348.729677,-348.721311,-348.720367,-348.76224,9
82255,CC1C2CC2C=C1C#N,4.649,84.27,-0.2478,-0.0417,0.2062,0.149056,30.878,-364.83606,-364.828079,-364.827135,-364.868465,9
82256,CC1C2NC2C=C1C#C,1.8089,87.22,-0.223,-0.0238,0.1992,0.147792,32.246,-364.76827,-364.760063,-364.759118,-364.800726,9
82257,CC1C2NC2C=C1C#N,5.3127,80.46,-0.2536,-0.0479,0.2057,0.137637,30.044,-380.873955,-380.866123,-380.865178,-380.906258,9
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82302,CC1C2CN2CC1(C)C,1.5611,87.37,-0.222,0.0726,0.2945,0.217877,37.163,-368.402428,-368.393161,-368.392217,-368.435494,9
82303,CC1C2CN2CC1(C)O,1.7939,80.3,-0.2316,0.0728,0.3045,0.194533,35.758,-404.330909,-404.322059,-404.321114,-404.363557,9
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82305,CC1C2OC2CC1(C)C,1.7406,83.87,-0.2525,0.0775,0.33,0.205625,36.293,-388.297444,-388.288431,-388.287487,-388.330176,9
82306,CC1C2OC2CC1(C)O,1.0899,76.95,-0.2561,0.0741,0.3302,0.181751,35.305,-424.226843,-424.217991,-424.217047,-424.259513,9
82307,CC1N2CC2CC1(C)C,1.4253,87.43,-0.2212,0.0758,0.297,0.217923,37.154,-368.404647,-368.395447,-368.394502,-368.43755,9
82308,CC1N2CC2CC1(C)O,2.5052,80.56,-0.2248,0.0695,0.2944,0.194041,36.104,-404.333618,-404.324641,-404.323697,-404.366357,9
82309,CC1C2CC2CC11CC1,0.2574,88.05,-0.2547,0.088,0.3427,0.207634,34.146,-351.148932,-351.140689,-351.139745,-351.181126,9
82310,CC1C2CC2CC11CO1,1.7241,80.69,-0.2564,0.0789,0.3352,0.183577,32.551,-387.075241,-387.067198,-387.066254,-387.107448,9
82311,CC1C2CC2OC11CC1,1.3473,81.04,-0.2169,0.0859,0.3028,0.183007,32.981,-387.066535,-387.058476,-387.057531,-387.098658,9
82312,CC1C2(CC2)CN2CC12,1.5228,84.53,-0.2253,0.0822,0.3075,0.195971,33.229,-367.185027,-367.176892,-367.175948,-367.217188,9
82313,CC1C2CN2CC11CN1,2.4833,80.93,-0.2257,0.0659,0.2916,0.184777,32.289,-383.226394,-383.218419,-383.217474,-383.258483,9
82314,CC1C2CN2CC11CO1,2.0096,77.17,-0.232,0.0773,0.3093,0.171912,31.623,-403.109747,-403.101823,-403.100879,-403.141911,9
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82321,OC1C2CC2CC11CN1,2.082,77.22,-0.2377,0.072,0.3096,0.17331,31.787,-403.118844,-403.11105,-403.110106,-403.150772,9
82322,OC1C2CC2CC11CO1,0.9669,73.62,-0.2479,0.0675,0.3155,0.160271,31.202,-422.999676,-422.991911,-422.990967,-423.03164400000003,9
82323,OC1C2CC2OC11CC1,1.3802,73.99,-0.2248,0.0723,0.2971,0.159626,31.671,-422.99241,-422.984596,-422.983652,-423.024428,9
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82325,OC1C2CN2CC11CN1,1.9916,73.82,-0.2297,0.0616,0.2913,0.161512,30.909,-419.151805,-419.144117,-419.143173,-419.18371,9
82326,OC1C2CN2CC11CO1,1.8894,70.39,-0.2328,0.0542,0.2869,0.148196,30.513,-439.031984,-439.024179,-439.023235,-439.06419,9
82327,OC1C2NC2CC11CC1,2.3908,77.59,-0.2382,0.0727,0.3109,0.173183,31.679,-403.119104,-403.111332,-403.110387,-403.15126,9
82328,OC1C2NC2CC11CN1,2.5929,73.89,-0.2346,0.0673,0.3019,0.162018,30.759,-419.161348,-419.153724,-419.15278,-419.193404,9
82329,OC1C2NC2CC11CO1,3.377,70.17,-0.2395,0.0605,0.3,0.149122,30.101,-439.043508,-439.035969,-439.035025,-439.075566,9
82330,OC1C2OC2CC11CC1,1.8613,73.75,-0.2524,0.075,0.3274,0.160241,31.012,-423.002185,-422.994453,-422.993509,-423.034407,9
82331,OC1C2OC2CC11CN1,1.1278,70.11,-0.2427,0.0657,0.3083,0.149122,30.062,-439.043983,-439.036424,-439.03548,-439.076036,9
82332,OC1C2OC2CC11CO1,1.9512,66.43,-0.2504,0.0639,0.3143,0.136116,29.472,-458.925827,-458.918315,-458.91737,-458.957958,9
82333,CC1C(CC2CN12)C#N,3.6734,79.36,-0.2484,0.0316,0.2799,0.161149,31.461,-382.075997,-382.067861,-382.066917,-382.108566,9
82334,CC1C2CC2CC1C#C,0.7497,86.75,-0.2556,0.0513,0.3069,0.183068,34.394,-349.926648,-349.918023,-349.917079,-349.95938,9
82335,CC1C2CC2CC1C#N,4.0695,81.42,-0.2796,0.034,0.3136,0.172956,32.227,-366.036233,-366.027994,-366.027049,-366.068773,9
82336,CC1C2CC2NC1C#N,4.8647,77.69,-0.2316,0.0256,0.2572,0.16138,31.744,-382.068762,-382.060639,-382.059695,-382.101209,9
82337,CC1C2CC2OC1C#C,1.5444,79.36,-0.2346,0.0366,0.2712,0.158738,32.952,-385.840948,-385.832557,-385.831612,-385.873584,9
82338,CC1C2CC2OC1C#N,4.1804,74.13,-0.2556,0.0172,0.2728,0.148374,30.945,-401.94827,-401.940206,-401.939262,-401.980772,9
82339,CC1C2CN2CC1C#N,3.2157,78.1,-0.2444,0.0271,0.2716,0.161184,31.353,-382.071864,-382.063722,-382.062777,-382.104403,9
82340,CC1C2NC2CC1C#N,5.443,78.37,-0.2478,0.0437,0.2915,0.161438,31.438,-382.07813,-382.070001,-382.069056,-382.110693,9
82341,CC1C2OC2CC1C#C,1.7687,80.05,-0.2556,0.0474,0.3029,0.158886,32.813,-385.849536,-385.841049,-385.840105,-385.882869,9
82342,CC1C2OC2CC1C#N,5.3743,74.56,-0.2725,0.038,0.3105,0.148681,30.619,-401.962309,-401.954272,-401.953328,-401.994856,9
82343,CN1C2CC2CC1C#N,4.6697,78.71,-0.2207,0.0301,0.2508,0.160657,31.637,-382.061894,-382.053645,-382.052701,-382.094734,9
82344,NC1C2CC2NC1C#N,4.1261,74.05,-0.2248,0.0218,0.2466,0.150503,31.369,-398.113521,-398.105482,-398.104537,-398.145933,9
82345,NC1C2CN2CC1C#N,2.534,74.59,-0.2441,0.0228,0.267,0.150462,30.876,-398.116035,-398.108057,-398.107113,-398.148414,9
82346,NC1C2NC2CC1C#N,4.7331,74.69,-0.2394,0.0394,0.2788,0.150723,30.934,-398.123803,-398.115799,-398.114854,-398.156347,9
82347,OC1C2CC2CC1C#C,1.2609,80.63,-0.2559,0.0402,0.2961,0.159754,32.814,-385.851428,-385.843196,-385.842251,-385.884004,9
82348,OC1C2CC2CC1C#N,3.6384,75.22,-0.2779,0.023,0.301,0.149483,30.78,-401.959187,-401.951286,-401.950341,-401.991648,9
82349,OC1C2CC2NC1C#N,5.0872,70.91,-0.234,0.0202,0.2542,0.137512,30.641,-417.990824,-417.982833,-417.981889,-418.023445,9
82350,OC1C2CC2OC1C#C,0.9691,72.17,-0.2422,0.0254,0.2676,0.135344,31.583,-421.766519,-421.758448,-421.757504,-421.798884,9
82351,OC1C2CC2OC1C#N,4.1822,67.46,-0.2613,0.0082,0.2695,0.124612,29.732,-437.869764,-437.861876,-437.860932,-437.902466,9
82352,OC1C2CN2CC1C#C,1.54,77.27,-0.2322,0.032,0.2641,0.148101,31.827,-401.886826,-401.878746,-401.877802,-401.919276,9
82353,OC1C2CN2CC1C#N,2.388,71.96,-0.2482,0.0139,0.2621,0.13777,29.83,-417.993528,-417.985767,-417.984823,-418.025874,9
82354,OC1C2NC2CC1C#C,3.4235,76.96,-0.2429,0.0529,0.2959,0.148583,31.748,-401.893347,-401.885313,-401.884369,-401.926021,9
82355,OC1C2NC2CC1C#N,6.7103,71.61,-0.2655,0.0334,0.2989,0.138404,29.578,-418.002151,-417.994495,-417.99355,-418.034702,9
82356,OC1C2OC2CC1C#C,2.1176,72.43,-0.2454,0.0447,0.2901,0.135511,31.33,-421.779096,-421.771037,-421.770093,-421.811515,9
82357,OC1C2OC2CC1C#N,5.874,67.69,-0.276,0.0286,0.3046,0.124809,29.519,-437.881929,-437.874034,-437.873089,-437.914475,9
82358,CC1C(CC2CN12)C=O,2.0713,79.55,-0.2382,-0.0253,0.2129,0.171219,32.374,-403.146192,-403.137668,-403.136724,-403.179677,9
82359,CC1C2CC2CC1C=O,2.7218,81.44,-0.2468,-0.0258,0.221,0.182923,33.237,-387.102209,-387.093599,-387.092655,-387.135681,9
82360,CC1C2CC2CN1C=O,4.1927,79.82,-0.2358,0.0288,0.2646,0.172537,31.977,-403.177377,-403.169027,-403.168083,-403.210551,9
82361,CC1C2CC2OC1C=O,3.2678,74.25,-0.2338,-0.0273,0.2065,0.15882,31.629,-423.018163,-423.009905,-423.00896,-423.05099,9
82362,CC1C2CN2CC1C=O,1.1772,77.82,-0.2373,-0.0338,0.2035,0.171234,32.294,-403.137681,-403.129176,-403.128231,-403.171319,9
82363,CC1C2NC2CN1C=O,5.0963,76.57,-0.2344,0.0304,0.2647,0.16099,31.193,-419.218338,-419.210078,-419.209134,-419.25158,9
82364,CC1C2OC2CC1C=O,3.5542,74.34,-0.2438,-0.0192,0.2246,0.158882,31.62,-423.032555,-423.024111,-423.023167,-423.066277,9
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82407,CC1C2NC2COC1=O,4.6048,70.73,-0.2531,0.0133,0.2665,0.149446,30.267,-439.096926,-439.088984,-439.088039,-439.129622,9
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82409,CC1C2OC2CNC1=O,3.9287,71.89,-0.244,0.0305,0.2745,0.149064,30.667,-439.115297,-439.107187,-439.106243,-439.148272,9
82410,CC1C2OC2COC1=N,2.1037,72.02,-0.2576,0.0203,0.2778,0.14874,30.465,-439.078206,-439.070178,-439.069234,-439.111077,9
82411,CC1C2OC2COC1=O,4.6381,67.97,-0.2676,0.0119,0.2795,0.136174,29.592,-458.985824,-458.977912,-458.976968,-459.018586,9
82412,CC1N2CC2CCC1=O,2.173,78.12,-0.2178,-0.0191,0.1987,0.171901,32.258,-403.149791,-403.141376,-403.140431,-403.183084,9
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82414,CC1N2CC2COC1=N,2.677,76.59,-0.2366,0.0226,0.2593,0.160905,31.172,-419.194646,-419.186666,-419.185722,-419.227026,9
82415,CC1N2CC2COC1=O,3.331,71.49,-0.2365,0.0055,0.242,0.148544,30.354,-439.096374,-439.088469,-439.087525,-439.128792,9
82416,CN1C2CC2CCC1=O,3.6236,79.76,-0.2217,0.0318,0.2536,0.173078,31.991,-403.182162,-403.173856,-403.172912,-403.215026,9
82417,CN1C2CC2CNC1=O,3.7456,76.33,-0.2196,0.0594,0.279,0.161986,31.353,-419.241647,-419.233395,-419.232451,-419.274541,9
82418,CN1C2CC2COC1=O,4.7837,72.44,-0.2318,0.0473,0.279,0.149196,30.266,-439.114559,-439.106486,-439.105542,-439.147391,9
82419,CN1C2CC2NCC1=O,3.4221,75.89,-0.2065,0.0293,0.2359,0.161677,31.475,-419.215533,-419.207322,-419.206378,-419.248328,9
82420,CN1C2CC2OCC1=O,3.5104,72.58,-0.2284,0.0229,0.2512,0.148571,30.732,-439.091973,-439.083814,-439.08287,-439.124799,9
82421,NC1C2NC2COC1=N,3.7527,72.77,-0.2392,0.0322,0.2714,0.150777,30.624,-435.246362,-435.238418,-435.237474,-435.278922,9
82422,NC1C2NC2COC1=O,4.744,67.89,-0.2456,0.016,0.2616,0.138588,29.687,-455.148381,-455.140608,-455.139664,-455.180788,9
82423,NC1C2OC2COC1=O,3.8612,64.22,-0.2536,0.0075,0.2611,0.125604,29.012,-475.030393,-475.022654,-475.02171,-475.062881,9
82424,OC1C2CC2CCC1=O,3.1484,74.2,-0.2558,-0.0261,0.2297,0.160797,31.209,-423.045457,-423.037484,-423.03654,-423.078133,9
82425,OC1C2CC2CNC1=O,2.7406,71.17,-0.2315,0.0171,0.2486,0.15025,30.759,-439.105863,-439.097994,-439.09705,-439.138354,9
82426,OC1C2CC2COC1=N,3.3875,72.36,-0.2588,0.0196,0.2783,0.14961,30.323,-439.087499,-439.079852,-439.078908,-439.119498,9
82427,OC1C2CC2COC1=O,3.9307,67.45,-0.2685,0.0019,0.2703,0.137375,29.419,-458.988048,-458.980516,-458.979572,-459.020016,9
82428,OC1C2CC2NCC1=O,2.5261,70.41,-0.2202,-0.0307,0.1895,0.149088,30.853,-439.07958,-439.071782,-439.070838,-439.111795,9
82429,OC1C2CC2OCC1=O,2.4969,67.95,-0.25,-0.0367,0.2133,0.136222,29.901,-458.955532,-458.947769,-458.946825,-458.987996,9
82430,OC1C2CN2CCC1=O,2.0086,71.14,-0.2358,-0.0336,0.2021,0.148754,30.429,-439.076275,-439.068382,-439.067438,-439.109007,9
82431,OC1C2NC2CCC1=O,3.9731,71.13,-0.2519,-0.0203,0.2316,0.149418,30.414,-439.089484,-439.081628,-439.080683,-439.122077,9
82432,OC1C2NC2CNC1=O,4.9416,68.14,-0.2512,0.0258,0.277,0.13879,29.598,-455.15923,-455.151677,-455.150733,-455.191226,9
82433,OC1C2NC2COC1=N,4.1209,69.25,-0.2515,0.0253,0.2768,0.137995,29.567,-455.128507,-455.120944,-455.119999,-455.160515,9
82434,OC1C2NC2COC1=O,5.0263,64.37,-0.2607,0.0079,0.2686,0.125794,28.648,-475.029234,-475.021804,-475.02086,-475.061166,9
82435,OC1C2OC2CCC1=O,4.0619,67.45,-0.2655,-0.0287,0.2368,0.136523,29.687,-458.972675,-458.964908,-458.963964,-459.005163,9
82436,OC1C2OC2CNC1=O,4.7094,64.43,-0.2606,0.0171,0.2777,0.125939,28.826,-475.041666,-475.034195,-475.033251,-475.073662,9
82437,OC1C2OC2COC1=N,3.8602,65.48,-0.2643,0.0169,0.2812,0.125083,28.836,-475.01063,-475.003127,-475.002183,-475.042685,9
82438,OC1C2OC2COC1=O,4.4837,60.67,-0.2749,-0.0015,0.2734,0.112901,27.915,-494.910779,-494.903413,-494.902469,-494.942743,9
82439,CC12C3C(CC13O)C2O,2.4519,75.12,-0.2338,0.0712,0.3051,0.158286,33.592,-422.971909,-422.963479,-422.962534,-423.004156,9
82440,CC12CC3C(O)C1(C)N23,1.3424,78.87,-0.2383,0.0668,0.3051,0.170023,34.185,-403.105014,-403.096106,-403.095162,-403.137999,9
82441,CC12CC3C1C2(C)C3O,1.7909,82.39,-0.2389,0.0806,0.3195,0.181743,34.869,-387.048267,-387.03946,-387.038516,-387.080897,9
82442,CC12CC3C1C2(O)C3O,1.4474,75.08,-0.2282,0.0635,0.2917,0.158372,33.47,-422.971651,-422.963273,-422.962328,-423.003849,9
82443,CC12OC3C1C2(C)C3O,0.5792,75.13,-0.2202,0.0721,0.2923,0.157323,33.619,-422.963607,-422.954917,-422.953973,-422.996238,9
82444,CC12OC3C1C2(O)C3O,1.7719,67.77,-0.2227,0.0595,0.2821,0.133925,32.242,-458.88696,-458.878676,-458.877732,-458.919197,9
82445,CC1C2CC3(C)C2C13C,0.3114,89.66,-0.2325,0.0901,0.3226,0.205036,36.265,-351.122707,-351.113509,-351.112565,-351.155767,9
82446,CC1C2CC3(C)C2C13O,1.1138,82.2,-0.2306,0.0703,0.301,0.181556,35.036,-387.04629,-387.037437,-387.036492,-387.078969,9
82447,CC1C2CC3(C)N2C13C,1.6911,85.67,-0.2322,0.0854,0.3176,0.19351,35.417,-367.177582,-367.168425,-367.167481,-367.21078,9
82448,CC1C2CC3(O)C2C13C,1.1955,82.11,-0.2326,0.074,0.3066,0.18165,34.966,-387.046118,-387.037311,-387.036366,-387.078742,9
82449,CC1C2CC3(O)C2C13O,2.225,74.64,-0.2193,0.0617,0.281,0.158381,33.533,-422.970204,-422.961858,-422.960914,-423.00234,9
82450,CC1C2OC3(C)C2C13C,1.7009,82.15,-0.2197,0.0875,0.3072,0.180667,34.96,-387.043033,-387.034008,-387.033064,-387.076025,9
82451,CC1C2OC3(C)C2C13O,0.8136,74.63,-0.2141,0.0645,0.2786,0.157195,33.719,-422.964952,-422.956281,-422.955337,-422.997554,9
82452,CC1N2CC3(C)C2C13C,1.8846,85.9,-0.2127,0.0813,0.2941,0.193393,35.448,-367.151494,-367.142416,-367.141472,-367.184492,9
82453,CC1N2CC3(C)C2C13O,2.2848,78.69,-0.2129,0.0636,0.2765,0.169882,34.202,-403.074344,-403.06562,-403.064675,-403.106964,9
82454,CC1N2CC3(O)C2C13C,2.3715,78.55,-0.2132,0.0654,0.2787,0.169983,34.144,-403.074189,-403.065513,-403.064568,-403.106733,9
82455,CC1N2CC3(O)C2C13O,2.262,71.47,-0.2166,0.0487,0.2653,0.146627,32.653,-438.995691,-438.987458,-438.986513,-439.027812,9
82456,CN1C2CC3(C)C2C13C,0.8357,86.48,-0.1985,0.0883,0.2868,0.193177,35.443,-367.155383,-367.146353,-367.145409,-367.188257,9
82457,OC1C2CC3(O)C2C13O,3.5102,67.17,-0.2287,0.0542,0.2829,0.13502,32.224,-458.898587,-458.890544,-458.8896,-458.930449,9
82458,CC12CC3C(O)C1CN23,1.0555,77.79,-0.2208,0.0687,0.2895,0.172576,31.371,-403.096257,-403.088674,-403.087729,-403.127644,9
82459,CC12CC3C1CC2C3O,1.7394,81.4,-0.2485,0.0745,0.323,0.184115,32.26,-387.060643,-387.052872,-387.051928,-387.092214,9
82460,CC12CC3C1OC2C3O,2.3973,73.82,-0.2409,0.0691,0.3099,0.16072,30.131,-422.988986,-422.981761,-422.980817,-423.0201,9
82461,CC12NC3C1NC2C3O,3.6302,74.04,-0.2241,0.0709,0.295,0.162082,30.039,-419.141804,-419.134656,-419.133712,-419.172851,9
82462,CC12NC3C1OC2C3O,2.7108,70.18,-0.2289,0.0558,0.2847,0.149214,29.491,-439.025379,-439.018263,-439.017319,-439.05644,9
82463,CC12OC3C1CC2C3O,0.4855,73.98,-0.2326,0.068,0.3005,0.16007,30.82,-422.986252,-422.978737,-422.977793,-423.017633,9
82464,CC12OC3C1NC2C3O,3.1211,70.12,-0.2276,0.0634,0.291,0.149272,29.39,-439.027813,-439.020724,-439.01978,-439.058874,9
82465,CC12OC3C1OC2C3O,1.8417,66.37,-0.2357,0.05,0.2857,0.136361,28.832,-458.91055,-458.903491,-458.902547,-458.941629,9
82466,CC1C2CC3(C)C2CC13,0.1099,88.93,-0.2589,0.0954,0.3543,0.207749,33.351,-351.134088,-351.126103,-351.125159,-351.165855,9
82467,CC1C2CC3(C)C2OC13,1.6033,81.17,-0.2341,0.0805,0.3147,0.183678,31.981,-387.056806,-387.04901,-387.048065,-387.08851,9
82468,CC1C2CC3(O)C2CC13,1.2641,81.48,-0.2399,0.0798,0.3197,0.184372,32.061,-387.06021,-387.052587,-387.051643,-387.091627,9
82469,CC1C2CC3(O)C2OC13,2.4419,73.77,-0.2314,0.071,0.3024,0.160077,30.787,-422.980076,-422.972587,-422.971643,-423.011512,9
82470,CC1C2CC3N1CC23O,0.9065,78.02,-0.2225,0.0698,0.2923,0.172689,31.299,-403.089256,-403.081758,-403.080814,-403.120566,9
82471,CC1C2NC3(C)C2OC13,1.2451,77.8,-0.2252,0.0722,0.2974,0.172103,31.356,-403.096849,-403.089156,-403.088212,-403.128474,9
82472,CC1C2OC3(C)C2CC13,1.4505,81.39,-0.2346,0.0927,0.3273,0.183525,32.033,-387.063838,-387.056044,-387.0551,-387.095489,9
82473,CC1C2OC3(C)C2NC13,1.2509,77.84,-0.2281,0.0779,0.3059,0.172233,31.238,-403.105624,-403.097958,-403.097014,-403.137219,9
82474,CC1C2OC3(C)C2OC13,0.2983,73.92,-0.2385,0.0705,0.3091,0.159291,30.67,-422.984265,-422.976652,-422.975708,-423.01587,9
82475,OC1C2CC3(O)C2CC13,2.4229,74.27,-0.2401,0.0758,0.3159,0.160797,30.835,-422.98697,-422.979639,-422.978695,-423.018076,9
82476,OC1C2CC3(O)C2OC13,1.222,66.53,-0.2341,0.0636,0.2977,0.13675,29.41,-458.905454,-458.898331,-458.897387,-458.93649,9
82477,CC12CC3C(O)C(C1)C23,1.7134,81.09,-0.2524,0.0638,0.3162,0.183432,32.695,-387.056723,-387.048711,-387.047767,-387.088623,9
82478,CC12CC3C(O)C(C1)N23,1.6608,77.62,-0.2211,0.0593,0.2804,0.171992,31.757,-403.099578,-403.091708,-403.090764,-403.131385,9
82479,CC12CC3C(O)C(O1)C23,2.3526,73.96,-0.2406,0.0663,0.3069,0.159907,30.63,-422.986417,-422.978935,-422.977991,-423.017889,9
82480,CC1C2CC3(C)CC1C23,0.1425,88.8,-0.2512,0.0851,0.3364,0.206904,33.901,-351.128569,-351.120343,-351.119398,-351.16059,9
82481,CC1C2CC3(C)CC1N23,1.6766,84.69,-0.2174,0.0795,0.2969,0.195463,33.026,-367.173314,-367.165181,-367.164236,-367.205328,9
82482,CC1C2CC3(C)CN1C23,1.4941,85.15,-0.1992,0.0803,0.2796,0.195219,33.077,-367.161159,-367.153062,-367.152118,-367.193091,9
82483,CC1C2CC3(C)OC1C23,1.5623,81.68,-0.2326,0.0815,0.3141,0.182737,32.482,-387.05727,-387.049235,-387.04829,-387.08924,9
82484,CC1C2CC3(O)CC1C23,1.2049,81.29,-0.2413,0.0772,0.3186,0.183181,32.86,-387.0552,-387.047155,-387.04621,-387.08713,9
82485,CC1C2CC3(O)CN1C23,2.3316,77.79,-0.2021,0.069,0.2711,0.171393,32.077,-403.086926,-403.078976,-403.078032,-403.11883,9
82486,CC1C2OC3(C)CN1C23,0.6498,78.15,-0.2077,0.0717,0.2794,0.170988,31.662,-403.08804,-403.08015,-403.079205,-403.119886,9
82487,CN1C2CC3(O)CC1C23,1.5858,78.48,-0.2052,0.0735,0.2787,0.171237,32.052,-403.09248,-403.084533,-403.083589,-403.124342,9
82488,OC1C2CC3(O)CC1C23,1.3991,74.17,-0.2421,0.072,0.3141,0.159743,31.574,-422.983174,-422.975377,-422.974433,-423.014939,9
82489,CC12CC3C(C1)C(O)C23,1.2221,81.75,-0.2552,0.0758,0.331,0.184256,32.067,-387.065257,-387.057562,-387.056617,-387.096784,9
82490,CC12CC3C(O)C1C3O2,2.1374,74.19,-0.2384,0.0703,0.3087,0.159883,30.829,-422.986002,-422.978499,-422.977554,-423.017409,9
82491,CC12CC3C(O1)C(O)C23,1.9751,74.08,-0.2386,0.0731,0.3117,0.160347,30.343,-422.993022,-422.98573,-422.984785,-423.024254,9
82492,CC12CN3C(C1)C(O)C23,1.1633,77.87,-0.2253,0.0627,0.288,0.172612,31.27,-403.098169,-403.090563,-403.089619,-403.129675,9
82493,CC1C2CC3(C)CC2C13,0.1196,88.99,-0.2644,0.086,0.3504,0.207612,33.386,-351.136149,-351.128129,-351.127185,-351.168015,9
82494,CC1C2CC3(C)CN2C13,1.6585,85.07,-0.2215,0.0774,0.2989,0.196066,32.545,-367.170844,-367.162926,-367.161982,-367.202681,9
82495,CC1C2CC3(C)OC2C13,1.6463,81.21,-0.2339,0.0864,0.3203,0.183408,32.121,-387.061741,-387.053915,-387.05297,-387.09351,9
82496,CC1C2CC3(O)CC2C13,1.438,81.47,-0.2449,0.0682,0.3131,0.184049,32.234,-387.061879,-387.054152,-387.053208,-387.093481,9
82497,CC1C2CC3(O)CN2C13,2.3311,77.71,-0.2249,0.0607,0.2856,0.172462,31.395,-403.096355,-403.088721,-403.087777,-403.12794,9
82498,CC1C2OC3(C)CC2C13,1.3753,81.92,-0.2359,0.0873,0.3232,0.1832,32.154,-387.063487,-387.055653,-387.054709,-387.095205,9
82499,CN1C2CC3(C)CC2C13,0.9143,86.14,-0.2017,0.0923,0.294,0.195708,32.636,-367.165703,-367.157857,-367.156913,-367.197311,9
82500,CN1C2CC3(C)OC2C13,0.9239,78.46,-0.2118,0.0786,0.2904,0.171329,31.423,-403.090987,-403.083286,-403.082342,-403.122566,9
82501,OC1C2CC3(O)CC2C13,2.3042,74.22,-0.2456,0.0709,0.3165,0.160909,30.753,-422.99177,-422.984456,-422.983512,-423.022932,9
82502,OC1C2CC3(O)CN2C13,2.4019,70.5,-0.2279,0.0578,0.2857,0.149192,29.987,-439.024333,-439.017088,-439.016144,-439.055492,9
82503,CC12CC1C1C(O)C1C2,1.4983,81.3,-0.2297,0.0697,0.2994,0.183513,33.499,-387.06617,-387.057911,-387.056967,-387.09836,9
82504,CC12CC1C1C(O)C1O2,1.7199,73.95,-0.231,0.0736,0.3046,0.159417,31.816,-422.98584,-422.977986,-422.977042,-423.017683,9
82505,CC12CC3C(O)C3C1N2,3.0795,77.47,-0.2199,0.0606,0.2805,0.172527,32.463,-403.114017,-403.105987,-403.105042,-403.146003,9
82506,CC12CC3C(O)C3C1O2,3.2958,73.75,-0.2306,0.0706,0.3011,0.159881,31.317,-423.005945,-422.998252,-422.997308,-423.037648,9
82507,CC12CN1C1C(O)C1C2,2.5972,77.9,-0.2195,0.0634,0.283,0.171718,32.648,-403.102864,-403.094763,-403.093819,-403.134912,9
82508,CC1C2C3CC3(C)CN12,1.6679,84.91,-0.2176,0.0851,0.3027,0.195525,33.771,-367.189502,-367.18115,-367.180206,-367.22174,9
82509,CC1C2C3CC3(O)CN12,1.177,77.71,-0.2162,0.0727,0.2889,0.171768,32.697,-403.112267,-403.104161,-403.103217,-403.144331,9
82510,CC1C2C3NC3(C)CN12,1.6529,81.07,-0.2275,0.0816,0.3091,0.184221,32.921,-383.233811,-383.225584,-383.224639,-383.266009,9
82511,CC1C2C3OC3(C)CN12,2.7839,77.44,-0.2256,0.0773,0.3029,0.17115,32.411,-403.116704,-403.108507,-403.107562,-403.148934,9
82512,CC1C2CC3(C)CC3C12,0.2186,88.46,-0.2311,0.078,0.3091,0.207436,34.669,-351.137734,-351.129245,-351.1283,-351.170142,9
82513,CC1C2CC3(C)CC3N12,1.4442,85.24,-0.2155,0.0835,0.2991,0.195367,33.941,-367.173621,-367.165267,-367.164323,-367.205869,9
82514,CC1C2CC3(C)OC3C12,1.8023,81.55,-0.2478,0.0796,0.3275,0.182725,33.437,-387.075669,-387.067223,-387.066279,-387.108209,9
82515,CC1C2CC3(O)CC3C12,1.214,81.09,-0.2358,0.0765,0.3123,0.183741,33.577,-387.061495,-387.05328,-387.052336,-387.093648,9
82516,CC1C2CC3(O)CC3N12,2.6476,77.9,-0.218,0.0715,0.2895,0.171799,32.764,-403.096618,-403.088589,-403.087645,-403.128543,9
82517,CC1C2OC3(C)CC3C12,1.2058,81.63,-0.23,0.0795,0.3095,0.18287,33.375,-387.059445,-387.051154,-387.050209,-387.091723,9
82518,CN1C2CC3(C)NC3C12,2.496,82.26,-0.2,0.0722,0.2722,0.183317,33.342,-383.218299,-383.209816,-383.208872,-383.251021,9
82519,CN1C2CC3(C)OC3C12,1.9691,78.21,-0.2129,0.0663,0.2792,0.170541,32.657,-403.106194,-403.097811,-403.096867,-403.138811,9
82520,CN1C2CC3(O)CC3C12,1.836,78.02,-0.2094,0.0704,0.2799,0.171348,32.922,-403.094062,-403.085911,-403.084966,-403.126132,9
82521,OC1C2CC3(O)CC3C12,1.8344,73.96,-0.2343,0.0688,0.303,0.159793,32.431,-422.989976,-422.981989,-422.981045,-423.021905,9
82522,CC12C(O)C1CC21CC1,1.8317,82.26,-0.2354,0.0821,0.3175,0.181489,35.262,-387.045583,-387.036536,-387.035592,-387.078704,9
82523,CC12C(O)C1CC21CN1,2.5534,78.96,-0.2251,0.0676,0.2928,0.170384,34.238,-403.087424,-403.078596,-403.077651,-403.120374,9
82524,CC12C(O)C1CC21CO1,1.7997,75.36,-0.2387,0.0705,0.3092,0.157642,33.469,-422.971703,-422.962985,-422.962041,-423.00466,9
82525,CC12C(O)C1OC21CC1,1.826,75.26,-0.2235,0.0652,0.2887,0.157463,33.519,-422.962488,-422.953917,-422.952973,-422.995158,9
82526,CC1C2CC3(CC3)C12C,0.2791,90.01,-0.232,0.0911,0.3231,0.205102,36.417,-351.120866,-351.11164,-351.110696,-351.154062,9
82527,CC1C2CC3(CC3)C12O,1.237,82.85,-0.2315,0.0729,0.3044,0.18146,35.31,-387.044384,-387.035375,-387.034431,-387.077454,9
82528,CC1C2CC3(CN3)C12O,1.0554,79.21,-0.23,0.0771,0.3071,0.170385,34.318,-403.086761,-403.077951,-403.077007,-403.11968,9
82529,CC1C2CC3(CO3)C12C,1.8591,82.89,-0.2515,0.0835,0.335,0.181282,34.704,-387.048361,-387.039385,-387.038441,-387.081469,9
82530,CC1C2CC3(CO3)C12O,1.0965,75.6,-0.2435,0.0703,0.3138,0.157694,33.555,-422.971353,-422.962648,-422.961704,-423.004245,9
82531,CC1C2OC3(CC3)C12C,1.6493,82.87,-0.2212,0.0814,0.3025,0.180752,35.069,-387.038687,-387.029671,-387.028727,-387.071769,9
82532,CC1C2OC3(CC3)C12O,2.1404,75.78,-0.2237,0.0669,0.2906,0.157104,33.923,-422.960172,-422.951421,-422.950477,-422.99304,9
82533,CC1N2CC3(CC3)C12C,1.6393,86.25,-0.2162,0.0827,0.2989,0.193424,35.632,-367.160844,-367.15175,-367.150806,-367.193938,9
82534,CC1N2CC3(CN3)C12C,1.059,82.76,-0.2237,0.0686,0.2923,0.182198,34.723,-383.202827,-383.193847,-383.192902,-383.235924,9
82535,CC1N2CC3(CO3)C12C,0.83,79.17,-0.2338,0.0743,0.3081,0.16955,33.929,-403.087158,-403.078309,-403.077365,-403.12017,9
82536,CN1C2CC3(CC3)C12C,0.9628,86.7,-0.226,0.0906,0.3165,0.193347,35.5,-367.156207,-367.147181,-367.146237,-367.189184,9
82537,CN1C2CC3(CN3)C12C,1.9225,83.17,-0.222,0.0765,0.2985,0.182173,34.576,-383.197845,-383.18896,-383.188016,-383.230765,9
82538,CN1C2CC3(CO3)C12C,1.7128,79.62,-0.2309,0.0838,0.3146,0.169396,33.863,-403.082193,-403.073378,-403.072434,-403.115132,9
82539,OC1C2CC3(CC3)C12O,0.9873,75.21,-0.2361,0.0681,0.3042,0.15781,34.153,-422.9685,-422.959659,-422.958715,-423.001535,9
82540,OC1C2CC3(CN3)C12O,1.0878,71.38,-0.2377,0.0664,0.304,0.146987,32.956,-439.012458,-439.003933,-439.002989,-439.045195,9
82541,OC1C2CC3(CO3)C12O,1.4635,67.84,-0.2452,0.0622,0.3074,0.133938,32.448,-458.89598,-458.88741,-458.886466,-458.928894,9
82542,OC1C2NC3(CC3)C12O,1.303,71.74,-0.2234,0.0688,0.2922,0.146738,32.998,-439.004076,-438.995717,-438.994773,-439.036554,9
82543,OC1C2OC3(CC3)C12O,1.1262,68.18,-0.2268,0.0589,0.2858,0.133794,32.374,-458.883498,-458.875189,-458.874245,-458.915959,9
82544,CC1C2CC3(CC3)CC12,0.1606,88.56,-0.2495,0.0852,0.3347,0.207349,34.267,-351.146164,-351.137622,-351.136678,-351.179017,9
82545,CC1C2CC3(CC3)CN12,1.5213,85.0,-0.2165,0.0872,0.3036,0.195714,33.345,-367.18303,-367.174708,-367.173763,-367.215615,9
82546,CC1C2CC3(CC3)OC12,1.2938,82.15,-0.2205,0.0811,0.3016,0.182928,32.87,-387.065838,-387.057573,-387.056629,-387.098761,9
82547,CC1C2CC3(CN3)CN12,2.159,81.5,-0.2161,0.0712,0.2873,0.184406,32.513,-383.225468,-383.217251,-383.216306,-383.25803,9
82548,CC1C2CC3(CO3)CC12,1.7603,81.55,-0.2545,0.073,0.3275,0.183467,32.615,-387.074115,-387.06589,-387.064946,-387.106631,9
82549,CC1C2CC3(CO3)CN12,1.3205,77.97,-0.2206,0.0736,0.2942,0.171719,31.764,-403.110152,-403.102124,-403.101179,-403.142409,9
82550,OC1C2CC3(CC3)CC12,1.9244,81.07,-0.2281,0.0796,0.3077,0.183941,32.92,-387.07071,-387.062598,-387.061654,-387.102906,9
82551,OC1C2CC3(CC3)OC12,1.769,74.5,-0.2311,0.0729,0.304,0.159809,31.131,-422.990519,-422.982834,-422.98189,-423.022643,9
82552,OC1C2CC3(CO3)CC12,3.3201,74.07,-0.2281,0.0682,0.2963,0.160156,31.165,-422.999339,-422.991583,-422.990639,-423.031205,9
82553,CC1C2CC3(C2)OCC13,1.9345,81.82,-0.2407,0.0797,0.3205,0.184793,30.873,-387.030482,-387.023156,-387.022212,-387.061718,9
82554,CC1C2CC3(CCC13)C2,0.0732,89.78,-0.2544,0.0949,0.3493,0.208642,32.418,-351.11641,-351.108827,-351.107883,-351.147795,9
82555,CC1C2CC3(CCC13)O2,1.5025,82.18,-0.2329,0.0871,0.32,0.184261,31.262,-387.0443,-387.036833,-387.035889,-387.075665,9
82556,CC1C2CC3(COC13)C2,1.7774,82.26,-0.2443,0.0798,0.324,0.184682,30.826,-387.028498,-387.021124,-387.02018,-387.059809,9
82557,CC1C2CC3(COC13)O2,2.5441,74.84,-0.2413,0.073,0.3144,0.160172,29.642,-422.953116,-422.945863,-422.944919,-422.98441,9
82558,OC1C2CC3(C2)OCC13,2.5343,74.75,-0.2437,0.0677,0.3114,0.1612,29.648,-422.955208,-422.948139,-422.947194,-422.986253,9
82559,OC1C2CC3(CCC13)C2,1.2988,82.6,-0.2538,0.0789,0.3327,0.185182,31.138,-387.041548,-387.034248,-387.033304,-387.072712,9
82560,OC1C2CC3(CCC13)O2,0.8801,75.0,-0.2335,0.0695,0.3031,0.16077,30.008,-422.968163,-422.960969,-422.960025,-422.999313,9
82561,OC1C2CC3(COC13)C2,0.653,75.02,-0.2467,0.0723,0.319,0.161076,29.628,-422.953228,-422.946098,-422.945154,-422.984352,9
82562,OC1C2CC3(COC13)O2,2.4671,67.63,-0.241,0.0612,0.3022,0.136617,28.434,-458.876235,-458.869229,-458.868285,-458.90734,9
82563,CC1C2CC3(CCC3)C12,0.1806,89.48,-0.2424,0.0827,0.3251,0.206788,34.161,-351.117576,-351.109072,-351.108127,-351.150382,9
82564,CC1C2CC3(CCO3)C12,1.6182,82.65,-0.238,0.0761,0.3141,0.182902,32.544,-387.047238,-387.038861,-387.037917,-387.080349,9
82565,CC1C2CC3(COC3)C12,2.0907,81.71,-0.2414,0.0725,0.3139,0.182946,32.346,-387.036791,-387.028423,-387.027479,-387.069944,9
82566,CC1C2CC3(COC3)N12,2.714,78.14,-0.2343,0.0698,0.304,0.17128,31.566,-403.077559,-403.069422,-403.068478,-403.110206,9
82567,CC1C2N1CC21CCC1,1.5595,86.48,-0.224,0.0776,0.3016,0.194675,33.531,-367.161179,-367.152647,-367.151702,-367.194193,9
82568,CC1C2N1CC21CCO1,2.8123,79.44,-0.2274,0.0763,0.3037,0.170747,31.941,-403.086687,-403.078327,-403.077383,-403.119866,9
82569,CC1C2N1CC21COC1,1.2105,78.99,-0.2356,0.0628,0.2984,0.170929,31.673,-403.078985,-403.070625,-403.069681,-403.112271,9
82570,CC1C2OC3(CCC3)C12,1.4505,82.2,-0.2287,0.0776,0.3063,0.182536,32.773,-387.042548,-387.034296,-387.033352,-387.075126,9
82571,CC1C2OC3(COC3)C12,2.4818,74.7,-0.2405,0.0668,0.3073,0.158588,31.02,-422.958849,-422.950718,-422.949774,-422.991692,9
82572,CN1C2CC3(CCC3)C12,1.1275,85.93,-0.2268,0.0837,0.3105,0.194906,33.267,-367.150658,-367.14231,-367.141366,-367.183301,9
82573,CN1C2CC3(CCO3)C12,2.0144,79.22,-0.2228,0.072,0.2948,0.171035,31.651,-403.078959,-403.070732,-403.069788,-403.111932,9
82574,CN1C2CC3(COC3)C12,1.4129,78.4,-0.2364,0.0695,0.3059,0.171075,31.426,-403.069388,-403.061183,-403.060239,-403.10236,9
82575,OC1C2CC3(CCC3)C12,1.407,82.16,-0.2414,0.0757,0.3172,0.183204,32.872,-387.043412,-387.035201,-387.034256,-387.075936,9
82576,OC1C2CC3(CCO3)C12,3.1677,74.73,-0.2414,0.0643,0.3058,0.159816,30.883,-422.974762,-422.966903,-422.965959,-423.00729,9
82577,OC1C2CC3(COC3)C12,3.3119,74.53,-0.237,0.0655,0.3024,0.159461,30.99,-422.96307,-422.955023,-422.954079,-422.995952,9
82578,OC1C2OC3(CCC3)C12,1.6901,74.46,-0.2311,0.0629,0.294,0.159319,31.11,-422.967064,-422.9593,-422.958356,-422.999187,9
82579,OC1C2OC3(COC3)C12,2.281,67.08,-0.244,0.0507,0.2947,0.13534,29.394,-458.882629,-458.874966,-458.874022,-458.91507,9
82580,CC1C2CC3=CCC1C23,0.7707,87.23,-0.212,0.004,0.216,0.184698,30.667,-349.90851,-349.901216,-349.900271,-349.939619,9
82581,CC1C2CN=C3OC1C23,3.5671,74.2,-0.2337,-0.0172,0.2165,0.149216,28.232,-401.885063,-401.878169,-401.877225,-401.915943,9
82582,OC1C2CC3=CCC1C23,1.0381,80.04,-0.2226,-0.0083,0.2143,0.161654,29.093,-385.836977,-385.83012,-385.829176,-385.867696,9
82583,OC1C2CN=C3NC1C23,3.5965,71.56,-0.2462,-0.0333,0.2129,0.138358,27.559,-417.929686,-417.923074,-417.92213,-417.960264,9
82584,OC1C2CN=C3OC1C23,3.4264,66.94,-0.2472,-0.0309,0.2163,0.126225,26.471,-437.813797,-437.807411,-437.806467,-437.844213,9
82585,CC1C2C(O)C3CN1C23,2.3292,77.45,-0.1994,0.0646,0.264,0.172541,31.192,-403.082539,-403.074858,-403.073914,-403.114154,9
82586,CC1C2C3C(CN13)N2C,1.2064,81.79,-0.1874,0.0769,0.2643,0.183768,31.782,-383.19015,-383.182217,-383.181273,-383.222076,9
82587,CC1C2CC3C(C)C1C23,0.1832,88.09,-0.2531,0.0778,0.3309,0.207542,33.401,-351.120608,-351.112448,-351.111504,-351.152705,9
82588,CC1C2CC3C(C)C1N23,1.7816,83.91,-0.2179,0.0675,0.2855,0.196322,32.412,-367.162837,-367.154801,-367.153857,-367.194883,9
82589,CC1C2CC3C(O)C1C23,1.3808,81.06,-0.2445,0.0685,0.3129,0.184087,32.107,-387.050423,-387.042552,-387.041608,-387.082223,9
82590,CC1C2CC3C(O)C1N23,1.7348,77.01,-0.2221,0.0526,0.2747,0.172739,31.186,-403.090768,-403.082992,-403.082048,-403.122556,9
82591,CC1C2OC3C(C)C1C23,1.6625,80.99,-0.2337,0.0761,0.3098,0.183428,31.828,-387.04666,-387.038708,-387.037764,-387.078737,9
82592,CC1C2OC3C(C)N1C23,0.4547,77.71,-0.207,0.0706,0.2777,0.171606,31.063,-403.077162,-403.069365,-403.068421,-403.109072,9
82593,CC1C2OC3C(O)C1C23,2.1611,73.43,-0.2411,0.0607,0.3019,0.160324,30.174,-422.976354,-422.96878,-422.967836,-423.008305,9
82594,OC1C2CC3C(O)C1C23,3.087,73.2,-0.2424,0.0555,0.2978,0.161621,30.03,-422.982991,-422.975788,-422.974844,-423.014134,9
82595,OC1C2CC3C(O)C1N23,0.8941,70.3,-0.2258,0.0467,0.2725,0.148918,30.06,-439.012905,-439.005257,-439.004313,-439.044708,9
82596,OC1C2OC3C(O)C1C23,2.8367,65.65,-0.2424,0.0482,0.2907,0.137852,27.982,-458.904985,-458.898209,-458.897265,-458.935843,9
82597,CC1C2CC3C(C)C2C13,0.1,89.13,-0.2642,0.0955,0.3597,0.208124,32.89,-351.131208,-351.123273,-351.122328,-351.163073,9
82598,CC1C2CC3C(O)C2C13,1.735,81.35,-0.2432,0.0752,0.3184,0.184646,31.725,-387.054494,-387.046805,-387.04586,-387.086166,9
82599,CC1C2CC3C(O)C2N13,2.3174,77.81,-0.2332,0.084,0.3172,0.173325,30.529,-403.093978,-403.08661,-403.085666,-403.125368,9
82600,CC1C2OC3C(C)C2C13,1.5296,81.86,-0.2346,0.0876,0.3222,0.183737,31.605,-387.054635,-387.046864,-387.04592,-387.086413,9
82601,CC1C2OC3C(O)C2C13,0.5431,74.36,-0.2327,0.0666,0.2993,0.160247,30.325,-422.977057,-422.969585,-422.96864,-423.008583,9
82602,CN1C2CC3C(O)C2C13,1.0137,78.43,-0.2046,0.0733,0.278,0.172766,30.834,-403.084292,-403.076851,-403.075907,-403.115643,9
82603,CN1C2CC3C1C2N3C,0.9226,82.8,-0.2003,0.0874,0.2877,0.184206,31.471,-383.195528,-383.187829,-383.186885,-383.227168,9
82604,OC1C2CC3C(O)C2C13,2.3144,74.12,-0.2439,0.0711,0.315,0.161182,30.443,-422.983437,-422.976052,-422.975108,-423.014791,9
82605,OC1C2OC3C(O)C2C13,1.8992,66.58,-0.2379,0.0596,0.2975,0.137393,28.532,-458.906113,-458.899203,-458.898259,-458.937097,9
82606,CC1C2C3C(O)C3CN12,2.2355,78.24,-0.204,0.0636,0.2676,0.172269,32.217,-403.088967,-403.080835,-403.079891,-403.121343,9
82607,CC1C2CC3C(C)C3C12,0.1559,88.19,-0.2301,0.0703,0.3004,0.207522,34.456,-351.12019,-351.111487,-351.110543,-351.153354,9
82608,CC1C2CC3C(O)C3C12,1.5189,81.54,-0.2295,0.0683,0.2978,0.183893,33.11,-387.051412,-387.043052,-387.042108,-387.084274,9
82609,CC1C2CC3C(O)C3N12,2.4448,78.41,-0.2109,0.0654,0.2763,0.171775,32.405,-403.085714,-403.07746,-403.076516,-403.118417,9
82610,CC1C2OC3C(C)C3C12,1.258,81.52,-0.2382,0.0759,0.3141,0.183126,32.941,-387.040027,-387.031471,-387.030527,-387.073448,9
82611,CC1C2OC3C(O)C3C12,1.8267,74.41,-0.2345,0.0695,0.304,0.160306,30.996,-422.969184,-422.96146,-422.960516,-423.001155,9
82612,CN1C2CC3C(O)C3C12,2.4405,78.33,-0.2002,0.0655,0.2657,0.171739,32.355,-403.083772,-403.075534,-403.07459,-403.116338,9
82613,OC1C2CC3C(O)C3C12,3.0814,73.54,-0.2227,0.0571,0.2798,0.161234,30.811,-422.986362,-422.978862,-422.977918,-423.018052,9
82614,OC1C2OC3C(O)C3C12,2.8951,66.47,-0.2293,0.06,0.2893,0.137159,28.954,-458.900855,-458.893721,-458.892777,-458.932219,9
82615,CC12C3CC(CC13)C2O,1.5427,80.34,-0.2474,0.0751,0.3225,0.184995,32.088,-387.108688,-387.100921,-387.099977,-387.140262,9
82616,CC12C3CC(CN13)C2O,2.7484,77.25,-0.2333,0.0693,0.3026,0.173234,31.206,-403.150024,-403.142387,-403.141443,-403.181509,9
82617,CC12C3CC(OC13)C2O,1.7009,72.93,-0.2319,0.0931,0.325,0.161246,30.278,-423.028598,-423.021234,-423.02029,-423.059884,9
82618,CC12C3OC(OC13)C2O,1.739,65.23,-0.2355,0.0853,0.3208,0.137087,28.772,-458.94711,-458.939973,-458.939029,-458.978311,9
82619,CC1C2CC3C(C2)C13C,0.0863,87.75,-0.2493,0.0888,0.3381,0.20862,33.199,-351.182054,-351.174111,-351.173167,-351.213717,9
82620,CC1C2CC3C(C2)C13O,1.3262,80.17,-0.2372,0.0734,0.3106,0.184881,32.131,-387.103193,-387.095511,-387.094567,-387.134619,9
82621,CC1C2CC3C(O2)C13C,1.5169,80.18,-0.2236,0.0875,0.3111,0.184399,31.84,-387.099473,-387.091707,-387.090763,-387.131102,9
82622,CC1C2CC3C(O2)C13O,2.4949,72.68,-0.2246,0.0666,0.2912,0.160719,30.713,-423.019049,-423.011591,-423.010647,-423.050379,9
82623,CC1C2CC3N(C2)C13C,1.6316,84.01,-0.2297,0.0851,0.3148,0.196822,32.409,-367.224157,-367.216272,-367.215328,-367.25587,9
82624,CC1C2OC3C(O2)C13C,1.9809,72.53,-0.2341,0.0872,0.3213,0.160348,30.271,-423.022,-423.014481,-423.013537,-423.053505,9
82625,CC1C2OC3C(O2)C13O,1.9911,65.07,-0.2293,0.0589,0.2881,0.1366,29.149,-458.939722,-458.932505,-458.931561,-458.970943,9
82626,OC1C2CC3C(C2)C13O,1.9147,73.2,-0.2329,0.0676,0.3005,0.161527,30.78,-423.029952,-423.022581,-423.021636,-423.061103,9
82627,OC1C2CC3C(O2)C13O,2.0956,65.74,-0.2276,0.0575,0.2852,0.137358,29.366,-458.944134,-458.936972,-458.936028,-458.975209,9
82628,OC1C2OC3C(O2)C13O,1.2034,57.75,-0.2333,0.0595,0.2927,0.113474,27.489,-494.864266,-494.857522,-494.856577,-494.895078,9
82629,CC12C(O)C3CN1C23C,2.8066,79.23,-0.2284,0.0717,0.3001,0.170142,34.054,-403.095162,-403.086342,-403.085398,-403.127926,9
82630,CC12C3CC(C1O)C23C,1.7801,82.34,-0.2364,0.0782,0.3146,0.181972,34.826,-387.053986,-387.045038,-387.044094,-387.086905,9
82631,CC12C3CC(C1O)C23O,1.6398,75.42,-0.2292,0.0692,0.2984,0.158459,33.549,-422.972147,-422.963582,-422.962638,-423.004628,9
82632,CC12C3CC1C(O)C23O,1.7109,75.06,-0.2227,0.0546,0.2773,0.15855,33.37,-422.970747,-422.962251,-422.961307,-423.003213,9
82633,CC12C3NC(C1O)C23O,3.3475,71.25,-0.2173,0.0635,0.2807,0.147716,32.216,-439.009624,-439.001478,-439.000534,-439.04178,9
82634,CC12C3OC(C1O)C23C,2.4654,74.69,-0.2294,0.0737,0.3031,0.15821,32.942,-422.97106,-422.962535,-422.961591,-423.003691,9
82635,CC12C3OC(C1O)C23O,2.2147,67.32,-0.2315,0.0615,0.293,0.134745,31.63,-458.890026,-458.88192,-458.880976,-458.922212,9
82636,CC12C3OC1C(O)C23O,2.2513,67.57,-0.2237,0.0549,0.2786,0.134238,32.036,-458.882597,-458.87427,-458.873326,-458.915023,9
82637,CC1C2CC3C1(C)C23C,0.4538,90.0,-0.2273,0.0889,0.3162,0.205222,36.161,-351.124151,-351.114896,-351.113952,-351.157317,9
82638,CC1C2CC3C1(C)C23O,1.0562,82.41,-0.227,0.0726,0.2996,0.181832,34.872,-387.043347,-387.034494,-387.03355,-387.076087,9
82639,CC1C2CC3C1(O)C23O,2.127,75.03,-0.2245,0.0669,0.2915,0.158183,33.731,-422.963036,-422.954496,-422.953552,-422.995448,9
82640,CC1C2CC3C2(C)C13O,0.9259,82.57,-0.2283,0.078,0.3064,0.181754,34.84,-387.047084,-387.038225,-387.03728,-387.0798,9
82641,CC1C2CN3C1(C)C23C,1.6508,86.23,-0.2257,0.0863,0.312,0.193496,35.4,-367.166767,-367.157638,-367.156694,-367.199828,9
82642,CC1C2NC3C1(O)C23O,1.8397,71.43,-0.2073,0.0632,0.2705,0.146913,32.959,-438.99612,-438.987747,-438.986803,-439.028397,9
82643,CC1C2OC3C1(C)C23C,1.9493,82.33,-0.22,0.0817,0.3017,0.180963,34.807,-387.039747,-387.030678,-387.029734,-387.072845,9
82644,CC1C2OC3C1(C)C23O,0.9018,74.85,-0.2225,0.0668,0.2893,0.157624,33.438,-422.959573,-422.95095,-422.950006,-422.992192,9
82645,CC1C2OC3C1(O)C23O,0.6832,67.43,-0.2167,0.0597,0.2765,0.134013,32.262,-458.878266,-458.869979,-458.869034,-458.91052,9
82646,CC1C2OC3C2(C)C13O,0.9386,74.66,-0.2135,0.0668,0.2803,0.157491,33.504,-422.959028,-422.950341,-422.949397,-422.991728,9
82647,CC1N2CC3C1(C)C23C,1.6807,86.27,-0.2138,0.0869,0.3007,0.193492,35.428,-367.155228,-367.146081,-367.145137,-367.188335,9
82648,CC1N2CC3C1(O)C23C,1.9377,79.06,-0.2129,0.0716,0.2845,0.170008,34.185,-403.07686,-403.068059,-403.067114,-403.109633,9
82649,CN1C2CC3C2(C)C13C,0.6905,86.85,-0.2008,0.0916,0.2925,0.193324,35.386,-367.157126,-367.148023,-367.147079,-367.190131,9
82650,NC12C3OC1C(O)C23O,2.6972,63.57,-0.2188,0.0402,0.259,0.123383,31.617,-474.923431,-474.915326,-474.914382,-474.955612,9
82651,OC1C2CC3C1(O)C23O,2.1043,68.0,-0.2279,0.0646,0.2926,0.134879,32.363,-458.89173,-458.883528,-458.882583,-458.923791,9
82652,OC1C2NC3C1(O)C23O,3.2151,63.82,-0.2156,0.0597,0.2754,0.124139,30.996,-474.928224,-474.920441,-474.919497,-474.959965,9
82653,OC1C2OC3C1(O)C23O,1.8342,59.87,-0.223,0.0554,0.2784,0.111165,30.412,-494.807761,-494.800029,-494.799085,-494.839506,9
82654,CC1C2C3CN1C2C3=O,3.3067,75.35,-0.2361,-0.0146,0.2215,0.149417,28.578,-401.902479,-401.895396,-401.894451,-401.933793,9
82655,CC1C2CC3C1C2C3=O,3.3799,78.91,-0.2313,-0.0008,0.2305,0.161258,29.295,-385.878311,-385.871096,-385.870152,-385.909767,9
82656,CC1C2CC3N1C2C3=O,3.6706,75.38,-0.2428,-0.0179,0.2249,0.149236,28.625,-401.908579,-401.901463,-401.900519,-401.939935,9
82657,CC1C2OC3C1C2C3=O,3.408,71.84,-0.2273,-0.0171,0.2102,0.136713,28.067,-421.793855,-421.786809,-421.785865,-421.825197,9
82658,CN1C2CC3C1C2C3=O,2.5688,75.48,-0.2167,-0.0109,0.2058,0.149285,28.572,-401.904357,-401.897337,-401.896393,-401.935525,9
82659,OC1C2CC3C1C2C3=O,3.8849,71.82,-0.2333,-0.0005,0.2328,0.13791,27.957,-421.807474,-421.800587,-421.799643,-421.838577,9
82660,OC1C2OC3C1C2C3=O,1.7696,64.45,-0.2364,-0.0236,0.2128,0.113835,26.254,-457.723223,-457.716748,-457.715804,-457.754007,9
82661,CC1C2C3CN1C3C2=O,2.8919,75.09,-0.2373,-0.0168,0.2205,0.149321,28.591,-401.903255,-401.896222,-401.895278,-401.934423,9
82662,CC1C2CC3C2C(=O)C13,3.2315,78.82,-0.231,-0.0011,0.23,0.161264,29.285,-385.876354,-385.869179,-385.868234,-385.907719,9
82663,CC1C2CN3C2C(=O)C13,3.5827,75.21,-0.2424,-0.0187,0.2237,0.149273,28.594,-401.904162,-401.897064,-401.89612,-401.935494,9
82664,CC1C2OC3C2C(=O)C13,1.7047,71.09,-0.2367,-0.017,0.2197,0.136947,27.945,-421.796712,-421.789767,-421.788823,-421.827895,9
82665,CN1C2CC3C2C(=O)C13,3.6987,75.84,-0.2097,-0.0049,0.2048,0.14917,28.642,-401.90382,-401.896758,-401.895814,-401.935057,9
82666,OC1C2CC3C2C(=O)C13,2.152,71.73,-0.2351,-0.006,0.2292,0.137866,27.976,-421.803061,-421.796217,-421.795273,-421.834079,9
82667,OC1C2CN3C2C(=O)C13,2.6513,68.16,-0.2413,-0.0241,0.2172,0.125867,27.281,-437.830476,-437.823714,-437.82277,-437.861448,9
82668,OC1C2OC3C2C(=O)C13,1.9304,63.82,-0.2461,-0.0249,0.2213,0.114055,26.055,-457.724511,-457.718148,-457.717203,-457.755167,9
82669,CC1C2CC3C2C13C#C,0.9047,86.94,-0.2302,0.0427,0.2729,0.158937,32.361,-348.677245,-348.669189,-348.668245,-348.709407,9
82670,CC1C2CC3C2C13C#N,4.5071,80.94,-0.2674,0.022,0.2894,0.148893,30.085,-364.785113,-364.77746,-364.776516,-364.817083,9
82671,CC1C2CC3N2C13C#C,1.9558,82.92,-0.2389,0.0232,0.2621,0.147461,31.365,-364.725276,-364.717335,-364.716391,-364.7574,9
82672,CC1C2CC3N2C13C#N,4.9165,76.99,-0.268,0.001,0.269,0.137243,29.22,-380.830599,-380.82303,-380.822086,-380.862547,9
82673,CC1C2CN3C2C13C#C,2.1138,83.21,-0.2352,0.0335,0.2687,0.147066,31.493,-364.712522,-364.704568,-364.703623,-364.74466,9
82674,CC1C2CN3C2C13C#N,5.2844,77.26,-0.2638,0.012,0.2758,0.136931,29.303,-380.81837,-380.810805,-380.809861,-380.850312,9
82675,CC1C2NC3C2C13C#N,4.6088,77.39,-0.2397,0.016,0.2557,0.137281,29.462,-380.816563,-380.809023,-380.808078,-380.848452,9
82676,CC1C2OC3C2C13C#C,1.2895,79.42,-0.2275,0.0322,0.2597,0.134507,31.016,-384.5923,-384.584445,-384.583501,-384.624359,9
82677,CC1C2OC3C2C13C#N,3.667,73.61,-0.2561,0.0106,0.2667,0.124389,28.771,-400.69889,-400.691432,-400.690487,-400.730761,9
82678,CC1N2CC3C2C13C#C,1.0119,83.31,-0.2242,0.0347,0.2589,0.147233,31.522,-364.704978,-364.697052,-364.696108,-364.737065,9
82679,CC1N2CC3C2C13C#N,3.2492,77.47,-0.2476,0.013,0.2606,0.137065,29.322,-380.811638,-380.804095,-380.80315,-380.84355,9
82680,CN1C2CC3C2C13C#C,1.1353,83.64,-0.2103,0.0302,0.2405,0.146853,31.577,-364.706226,-364.698304,-364.697359,-364.73826,9
82681,CN1C2CC3C2C13C#N,4.5602,77.7,-0.2315,0.0083,0.2399,0.136725,29.374,-380.812246,-380.804712,-380.803768,-380.844094,9
82682,NC1C2CC3N2C13C#N,4.1619,73.76,-0.2596,-0.0014,0.2582,0.126502,28.828,-396.877171,-396.869744,-396.8688,-396.908943,9
82683,NC1C2CN3C2C13C#N,4.2165,73.94,-0.2549,0.0097,0.2647,0.126196,28.906,-396.86554,-396.858106,-396.857162,-396.897326,9
82684,NC1C2NC3C2C13C#N,3.9278,74.29,-0.2322,0.0138,0.246,0.126842,28.802,-396.86567,-396.858412,-396.857468,-396.897232,9
82685,NC1C2OC3C2C13C#N,2.7324,70.51,-0.2447,0.008,0.2527,0.113887,28.167,-416.746901,-416.739698,-416.738754,-416.778475,9
82686,OC1C2CC3C2C13C#C,1.9252,80.04,-0.2327,0.0419,0.2746,0.135454,31.1,-384.605125,-384.597317,-384.596373,-384.637061,9
82687,OC1C2CC3C2C13C#N,5.1237,74.13,-0.2717,0.0208,0.2925,0.125322,28.875,-400.712661,-400.705208,-400.704264,-400.744488,9
82688,OC1C2CC3N2C13C#C,1.449,76.11,-0.2462,0.0162,0.2624,0.123919,30.122,-400.65234,-400.644646,-400.643702,-400.68425,9
82689,OC1C2CC3N2C13C#N,3.774,70.33,-0.2763,-0.0052,0.2711,0.113706,27.96,-416.75723,-416.749925,-416.748981,-416.788934,9
82690,OC1C2CN3C2C13C#C,3.2903,76.35,-0.2372,0.0326,0.2699,0.123586,30.202,-400.63968,-400.631996,-400.631051,-400.671553,9
82691,OC1C2CN3C2C13C#N,4.3959,70.36,-0.2685,0.0064,0.2748,0.113505,27.949,-416.746299,-416.739048,-416.738104,-416.777932,9
82692,OC1C2NC3C2C13C#N,5.5458,70.2,-0.2517,0.0106,0.2624,0.11456,27.436,-416.748236,-416.741305,-416.740361,-416.779569,9
82693,OC1C2OC3C2C13C#C,1.9599,72.15,-0.2353,0.0265,0.2618,0.111665,29.158,-420.522274,-420.514967,-420.514023,-420.553837,9
82694,OC1C2OC3C2C13C#N,4.179,66.46,-0.2645,0.0043,0.2688,0.101501,26.924,-436.627901,-436.620985,-436.620041,-436.65928,9
82695,CC1C2CC3C2C13C=O,3.0408,80.48,-0.2424,-0.0215,0.2208,0.159048,31.067,-385.855951,-385.84791,-385.846966,-385.888452,9
82696,CC1C2CC3N2C13C=O,3.8873,76.34,-0.2482,-0.0384,0.2099,0.147448,30.183,-401.901506,-401.893532,-401.892588,-401.934073,9
82697,CC1C2CN3C2C13C=O,3.2651,76.72,-0.2488,-0.0287,0.2201,0.147414,30.169,-401.893383,-401.885494,-401.88455,-401.925774,9
82698,CC1C2OC3C2C13C=O,2.5732,73.2,-0.2434,-0.0277,0.2157,0.134571,29.793,-421.770438,-421.762549,-421.761605,-421.802922,9
82699,CC1N2CC3C2C13C=O,1.8174,76.69,-0.2323,-0.0305,0.2018,0.147174,30.347,-401.882352,-401.874373,-401.873429,-401.914904,9
82700,CN1C2CC3C2C13C=O,2.9289,77.19,-0.2223,-0.0275,0.1948,0.147056,30.293,-401.88593,-401.878028,-401.877084,-401.918277,9
82701,OC1C2CC3C2C13C=O,2.504,73.05,-0.2463,-0.0277,0.2186,0.135745,29.731,-421.785,-421.777261,-421.776317,-421.81725,9
82702,OC1C2CC3N2C13C=O,4.2991,69.67,-0.2513,-0.0391,0.2122,0.124024,28.873,-437.828321,-437.820646,-437.819701,-437.860585,9
82703,OC1C2CN3C2C13C=O,2.42,69.64,-0.2554,-0.0363,0.219,0.12418,28.679,-437.822274,-437.814751,-437.813807,-437.854359,9
82704,OC1C2OC3C2C13C=O,1.9513,65.65,-0.2526,-0.0341,0.2186,0.111694,27.943,-457.700398,-457.693017,-457.692073,-457.732509,9
82705,CC1C2C3C(CN13)C2=O,1.5721,74.67,-0.2243,-0.0239,0.2004,0.148642,28.998,-401.90372,-401.896431,-401.895486,-401.935301,9
82706,CC1C2CC3C2C1C3=O,3.1238,78.28,-0.2333,-0.0144,0.2188,0.160393,29.813,-385.872508,-385.86507,-385.864126,-385.904226,9
82707,CC1C2CC3C2N1C3=O,3.9296,74.58,-0.2286,-0.0049,0.2237,0.149289,28.626,-401.922112,-401.914954,-401.91401,-401.953444,9
82708,CC1C2CC3N2C1C3=O,2.7515,74.48,-0.2439,-0.0305,0.2135,0.148814,28.924,-401.911925,-401.904586,-401.903641,-401.943603,9
82709,CC1C2CN3C2C1C3=O,4.029,74.5,-0.2311,-0.006,0.2251,0.149321,28.565,-401.920456,-401.913295,-401.912351,-401.95183,9
82710,CC1C2NC3C2N1C3=O,4.4807,71.17,-0.2313,-0.0142,0.2171,0.137381,28.255,-417.952512,-417.945391,-417.944447,-417.983845,9
82711,CC1C2OC3C2C1C3=O,3.3871,71.29,-0.2313,-0.0306,0.2007,0.136251,28.299,-421.789855,-421.782618,-421.781674,-421.821506,9
82712,CC1C2OC3C2N1C3=N,2.6022,72.89,-0.2256,-0.01,0.2156,0.13705,28.098,-417.935391,-417.928293,-417.927349,-417.966734,9
82713,CC1C2OC3C2N1C3=O,3.5752,67.83,-0.2347,-0.0264,0.2083,0.124803,27.24,-437.835643,-437.828654,-437.827709,-437.866953,9
82714,CN1C2CC3C2C1C3=O,2.6236,75.61,-0.2077,-0.0218,0.186,0.148379,29.05,-401.906475,-401.899071,-401.898127,-401.938258,9
82715,CN1C2CN3C2C1C3=O,3.325,72.08,-0.2164,-0.0132,0.2033,0.137426,27.695,-417.953272,-417.946235,-417.94529,-417.984541,9
82716,OC1C2CC3C2C1C3=O,2.9985,71.34,-0.2351,-0.0149,0.2201,0.136906,28.532,-421.799507,-421.792335,-421.791391,-421.831011,9
82717,OC1C2CC3N2C1C3=O,2.4212,67.74,-0.2438,-0.0314,0.2124,0.12524,27.673,-437.836977,-437.829908,-437.828963,-437.868428,9
82718,OC1C2CN3C2C1C3=O,4.0381,67.68,-0.2318,-0.007,0.2247,0.125654,27.363,-437.846911,-437.839933,-437.838988,-437.878236,9
82719,OC1C2OC3C2C1C3=O,3.5538,64.21,-0.2423,-0.0394,0.2029,0.113228,26.565,-457.717335,-457.710603,-457.709659,-457.748552,9
82720,CC1C2CC3C(N23)C1=O,2.5018,74.57,-0.2427,-0.0216,0.2211,0.149191,29.005,-401.94014,-401.932817,-401.931873,-401.971751,9
82721,CC1C2CC3C2C3C1=O,3.257,78.2,-0.2298,-0.0077,0.2221,0.160911,29.833,-385.897538,-385.890147,-385.889203,-385.929141,9
82722,CC1C2CC3C2N3C1=O,4.0455,74.12,-0.2451,-0.0078,0.2373,0.14901,28.919,-401.941714,-401.934464,-401.93352,-401.973221,9
82723,CC1C2CN3C2C3C1=O,3.2834,74.78,-0.2385,-0.0252,0.2133,0.149164,28.965,-401.930749,-401.923479,-401.922535,-401.962276,9
82724,CC1C2OC3C2C3C1=O,3.3093,70.97,-0.2377,-0.0135,0.2242,0.136498,28.444,-421.814211,-421.807058,-421.806114,-421.845665,9
82725,CC1N2CC3C2C3C1=O,2.4289,74.86,-0.2177,-0.0142,0.2035,0.149107,29.029,-401.927679,-401.920422,-401.919478,-401.959164,9
82726,CN1C2CC3C2C3C1=O,3.8644,75.41,-0.2288,0.0256,0.2544,0.149936,28.721,-401.959305,-401.952027,-401.951083,-401.990893,9
82727,CN1C2CC3C2N3C1=O,4.8173,71.45,-0.237,0.0223,0.2593,0.137914,27.858,-417.998898,-417.991742,-417.990798,-418.030421,9
82728,CN1C2CN3C2C3C1=O,3.9077,71.91,-0.2381,0.0065,0.2446,0.13804,27.946,-417.991737,-417.984541,-417.983597,-418.023312,9
82729,OC1C2CC3C(N23)C1=O,1.7021,67.58,-0.2554,-0.0348,0.2206,0.125821,27.439,-437.863463,-437.856566,-437.855621,-437.894678,9
82730,OC1C2CC3C2C3C1=O,3.0526,71.07,-0.2438,-0.0212,0.2226,0.137616,28.199,-421.822943,-421.816002,-421.815058,-421.854128,9
82731,OC1C2CC3C2N3C1=O,3.1781,66.94,-0.2558,-0.0214,0.2344,0.125815,27.257,-437.8667,-437.859919,-437.858975,-437.897752,9
82732,OC1C2CN3C2C3C1=O,2.4305,67.87,-0.2469,-0.0386,0.2083,0.125792,27.383,-437.855577,-437.848727,-437.847783,-437.886728,9
82733,OC1C2OC3C2C3C1=O,4.1316,63.67,-0.2359,-0.0247,0.2112,0.113133,27.044,-457.733816,-457.726971,-457.726027,-457.765178,9
82734,CC1C2CC3C2C=CC13,0.2212,85.79,-0.225,0.0196,0.2445,0.186309,29.76,-349.946552,-349.939699,-349.938755,-349.977226,9
82735,CC1C2OC3C2C=CC13,1.5455,78.2,-0.2304,0.0078,0.2382,0.162042,28.402,-385.870132,-385.86348,-385.862536,-385.900681,9
82736,OC1C2CC3C2C=CC13,1.1864,78.44,-0.2262,0.0147,0.2409,0.162897,28.45,-385.873338,-385.866802,-385.865858,-385.903701,9
82737,OC1C2CN3C2C=CC13,1.9582,74.52,-0.213,0.0056,0.2185,0.151062,27.724,-401.903497,-401.897046,-401.896102,-401.933818,9
82738,OC1C2OC3C2C=CC13,2.0849,70.57,-0.2283,0.0004,0.2287,0.139135,26.557,-421.798092,-421.791979,-421.791035,-421.828181,9
82739,CC12CC3C(CC13)C2O,1.2028,81.6,-0.2552,0.0767,0.3319,0.184274,32.1,-387.061637,-387.053945,-387.053001,-387.093053,9
82740,CC12CC3C(CN13)C2O,2.4927,77.9,-0.2237,0.0713,0.295,0.1724,31.431,-403.097998,-403.090374,-403.08943,-403.1294,9
82741,CC12CC3C(OC13)C2O,2.1392,73.49,-0.2388,0.0704,0.3091,0.160735,30.085,-422.988477,-422.981259,-422.980314,-423.019588,9
82742,CC12CN3C(CC13)C2O,1.4138,77.64,-0.2201,0.0647,0.2848,0.172594,31.356,-403.095194,-403.087567,-403.086622,-403.126619,9
82743,CC12NC3C(NC13)C2O,2.3303,74.12,-0.2258,0.0598,0.2856,0.161735,30.509,-419.148045,-419.140642,-419.139698,-419.179303,9
82744,CC12NC3C(OC13)C2O,1.2739,69.87,-0.2261,0.0569,0.283,0.14925,29.395,-439.030315,-439.023212,-439.022268,-439.061372,9
82745,CC12OC3C(CC13)C2O,1.7313,73.87,-0.2341,0.0661,0.3002,0.160011,30.834,-422.986516,-422.978998,-422.978054,-423.017876,9
82746,CC12OC3C(NC13)C2O,1.6523,70.21,-0.2271,0.054,0.2811,0.148795,29.959,-439.029008,-439.021644,-439.020699,-439.060289,9
82747,CC12OC3C(OC13)C2O,1.2476,66.12,-0.2348,0.0497,0.2845,0.136205,28.875,-458.91009,-458.903019,-458.902075,-458.941179,9
82748,CC1C2CC3C2CC13C,0.0723,88.6,-0.2637,0.0905,0.3542,0.207851,33.287,-351.133244,-351.125356,-351.124412,-351.164806,9
82749,CC1C2CC3C2CC13O,1.2714,81.34,-0.2505,0.078,0.3285,0.18426,32.132,-387.060728,-387.053064,-387.05212,-387.092169,9
82750,CC1C2CC3C2OC13C,1.5186,80.87,-0.2326,0.0836,0.3162,0.183459,32.124,-387.059761,-387.051952,-387.051008,-387.091424,9
82751,CC1C2CC3N2CC13C,1.725,84.68,-0.2203,0.0807,0.301,0.196087,32.589,-367.168025,-367.160137,-367.159192,-367.199717,9
82752,CC1C2CC3N2CC13O,0.9103,77.57,-0.2253,0.0687,0.2939,0.172736,31.274,-403.095274,-403.087721,-403.086777,-403.126673,9
82753,CC1C2NC3C2OC13C,0.9317,77.5,-0.2244,0.0756,0.3,0.17194,31.452,-403.097535,-403.089851,-403.088907,-403.129088,9
82754,CC1C2OC3C2CC13C,1.5856,80.94,-0.2336,0.0882,0.3218,0.183561,31.982,-387.058254,-387.050507,-387.049563,-387.089795,9
82755,CC1C2OC3C2CC13O,2.2066,73.67,-0.228,0.0692,0.2972,0.160031,30.788,-422.983641,-422.976172,-422.975228,-423.014947,9
82756,CC1C2OC3C2NC13C,1.5524,77.35,-0.2278,0.0759,0.3037,0.172157,31.27,-403.101693,-403.09405,-403.093106,-403.133215,9
82757,CC1C2OC3C2OC13C,0.5427,73.53,-0.2368,0.0704,0.3072,0.159153,30.731,-422.982632,-422.975033,-422.974089,-423.014166,9
82758,OC1C2CC3C2CC13O,2.4036,74.09,-0.2436,0.0626,0.3062,0.160893,30.706,-422.990515,-422.983208,-422.982264,-423.021609,9
82759,OC1C2CC3N2CC13O,2.1997,70.2,-0.2313,0.0562,0.2876,0.149371,29.865,-439.023651,-439.01646,-439.015516,-439.054652,9
82760,OC1C2OC3C2CC13O,1.6421,65.99,-0.2333,0.0625,0.2959,0.137687,28.289,-458.916091,-458.909439,-458.908495,-458.946659,9
82761,CC1C2CC3C2CCC13,0.1271,87.78,-0.2752,0.0921,0.3673,0.210307,31.083,-351.163859,-351.156643,-351.155699,-351.194918,9
82762,CC1C2CC3C2COC13,1.5655,80.51,-0.233,0.0924,0.3254,0.186342,29.565,-387.084009,-387.077025,-387.076081,-387.114958,9
82763,CC1C2CC3C2OCC13,1.4411,80.45,-0.2335,0.0933,0.3268,0.186357,29.506,-387.085984,-387.079043,-387.078098,-387.116873,9
82764,CC1C2OC3C2CCC13,1.7832,80.03,-0.2356,0.0861,0.3217,0.186061,29.766,-387.086274,-387.079242,-387.078298,-387.117243,9
82765,CC1C2OC3C2COC13,1.1949,72.95,-0.2308,0.0828,0.3136,0.162025,28.25,-423.00431,-422.997514,-422.99657,-423.035148,9
82766,CC1C2OC3C2OCC13,1.2094,72.92,-0.2456,0.0781,0.3237,0.162007,28.193,-423.006809,-423.000038,-422.999094,-423.03763,9
82767,CN1C2CC3C2OCC13,2.0216,77.69,-0.205,0.0906,0.2956,0.174137,28.9,-403.115866,-403.108987,-403.108043,-403.146712,9
82768,OC1C2CC3C2CCC13,1.3812,80.55,-0.253,0.0819,0.3349,0.186816,29.845,-387.090573,-387.083636,-387.082692,-387.121377,9
82769,OC1C2CC3C2COC13,0.4519,73.28,-0.231,0.0761,0.3071,0.162838,28.319,-423.010555,-423.003863,-423.002919,-423.041209,9
82770,OC1C2CC3C2OCC13,1.5739,73.3,-0.2378,0.0756,0.3134,0.162808,28.294,-423.012275,-423.005595,-423.004651,-423.042927,9
82771,OC1C2OC3C2CCC13,2.4064,72.53,-0.2398,0.0717,0.3115,0.163142,27.991,-423.014256,-423.007724,-423.00678,-423.044817,9
82772,OC1C2OC3C2COC13,2.3217,65.43,-0.2312,0.0615,0.2927,0.138956,26.526,-458.930962,-458.924659,-458.923714,-458.961382,9
82773,OC1C2OC3C2OCC13,1.4381,65.52,-0.2493,0.0608,0.3101,0.13897,26.471,-458.933937,-458.927653,-458.926709,-458.964353,9
82774,CC1C2C3C4C(CN13)N24,0.3284,76.79,-0.2041,0.0704,0.2745,0.162476,27.683,-381.99162,-381.985119,-381.984174,-382.022072,9
82775,CC1C2CC3C4C1C2N34,1.7597,80.17,-0.2225,0.0767,0.2993,0.174271,28.462,-365.969074,-365.962367,-365.961423,-365.999751,9
82776,CC1C2CC3C4C2C1N34,1.7553,80.14,-0.2178,0.0817,0.2996,0.174094,28.597,-365.960941,-365.95422,-365.953276,-365.991633,9
82777,CC1C2CC3C4C3C2C14,0.1434,83.78,-0.2355,0.0879,0.3234,0.185859,29.37,-349.923375,-349.916564,-349.915619,-349.954123,9
82778,CC1C2CC3C4C3N2C14,1.5897,80.0,-0.218,0.0816,0.2997,0.174409,28.374,-365.962429,-365.955765,-365.954821,-365.993091,9
82779,CC1C2CN3C4C3C2C14,1.4688,80.16,-0.2294,0.0796,0.309,0.174169,28.431,-365.961222,-365.95455,-365.953606,-365.991892,9
82780,CC1C2OC3C4C3C2C14,1.3784,76.38,-0.2241,0.0834,0.3075,0.161651,27.933,-385.844526,-385.837932,-385.836988,-385.875155,9
82781,CC1C2OC3C4C3N1C24,0.5649,72.8,-0.2029,0.0737,0.2766,0.149859,27.085,-401.878392,-401.871907,-401.870963,-401.908958,9
82782,CN1C2CC3C4C1C2N34,1.2709,77.16,-0.2061,0.0683,0.2744,0.162298,27.707,-381.999027,-381.992457,-381.991512,-382.029585,9
82783,CN1C2CN3C4C3C1C24,0.6343,76.99,-0.2003,0.0724,0.2728,0.162419,27.501,-381.9975,-381.991006,-381.990062,-382.027983,9
82784,OC1C2CC3C4C1C2N34,2.3912,72.94,-0.226,0.0725,0.2984,0.150692,27.239,-401.892597,-401.886164,-401.885219,-401.923045,9
82785,OC1C2CC3C4C2C1N34,3.013,73.19,-0.219,0.0642,0.2832,0.150745,27.223,-401.886662,-401.88026,-401.879316,-401.917064,9
82786,OC1C2CC3C4C3C2C14,1.2278,76.71,-0.2369,0.0736,0.3106,0.162652,27.955,-385.850462,-385.843991,-385.843047,-385.880886,9
82787,OC1C2CC3C4C3N2C14,1.3409,73.05,-0.2223,0.0629,0.2852,0.150938,27.092,-401.888035,-401.88165300000003,-401.880709,-401.918441,9
82788,OC1C2CN3C4C3C2C14,2.4647,73.14,-0.231,0.0673,0.2983,0.150889,27.043,-401.888772,-401.882439,-401.881494,-401.919112,9
82789,OC1C2OC3C4C3C2C14,2.2834,68.66,-0.2313,0.0796,0.3109,0.138723,26.201,-421.772878,-421.766803,-421.765859,-421.803012,9
82790,CC1C2CC3C=CC1C23,0.1955,85.54,-0.226,0.0206,0.2465,0.185552,30.215,-349.942672,-349.935507,-349.934563,-349.973782,9
82791,CC1C2CC3C=CC1N23,1.6594,81.72,-0.2064,0.0116,0.218,0.174016,29.294,-365.983818,-365.976762,-365.975818,-366.014889,9
82792,CC1C2OC3C=CC1C23,1.7238,78.06,-0.2314,0.0004,0.2318,0.16152,28.684,-385.867139,-385.860178,-385.859234,-385.898169,9
82793,OC1C2CC3C=CC1C23,1.6211,78.03,-0.2336,0.0086,0.2422,0.162413,28.676,-385.871341,-385.864571,-385.863627,-385.902138,9
82794,OC1C2CC3C=CC1N23,1.6453,74.31,-0.2158,-0.0013,0.2145,0.150786,27.771,-401.910818,-401.904162,-401.903218,-401.941557,9
82795,OC1C2OC3C=CC1C23,2.2553,70.48,-0.234,-0.0074,0.2266,0.13863,26.877,-421.796184,-421.789775,-421.788831,-421.826692,9
82796,CC1C2CC3C=CC2C13,0.2731,85.75,-0.2261,0.0209,0.247,0.186321,29.733,-349.94857,-349.941677,-349.940732,-349.979347,9
82797,CC1C2OC3C=CC2C13,1.3463,78.77,-0.2379,0.0079,0.2458,0.161794,28.542,-385.871933,-385.865193,-385.864249,-385.902604,9
82798,OC1C2CC3C=CC2C13,1.4031,78.42,-0.2262,0.0207,0.2469,0.162993,28.4,-385.877128,-385.870573,-385.869629,-385.907543,9
82799,OC1C2OC3C=CC2C13,1.8,70.83,-0.2376,-0.0004,0.2373,0.138883,26.769,-421.800604,-421.794412,-421.793468,-421.830755,9
82800,CC1C2C3CC(CN12)O3,2.6445,77.35,-0.213,0.0746,0.2875,0.173411,30.073,-403.092494,-403.085088,-403.084144,-403.124222,9
82801,CC1C2CC3CC(C3)C12,0.0881,88.0,-0.2469,0.0787,0.3256,0.209668,32.155,-351.136694,-351.129038,-351.128094,-351.168366,9
82802,CC1C2CC3CC(O3)C12,1.7348,80.35,-0.2361,0.0743,0.3104,0.185654,30.75,-387.059852,-387.052406,-387.051462,-387.091411,9
82803,CC1C2OC3CC(C3)C12,1.2908,81.11,-0.2302,0.0802,0.3104,0.185387,30.758,-387.053265,-387.045913,-387.044969,-387.084605,9
82804,CC1C2OC3CN(C3)C12,0.1782,77.76,-0.2067,0.0795,0.2862,0.173605,29.928,-403.076386,-403.069205,-403.06826,-403.107561,9
82805,CN1C2CC3CC(O3)C12,1.7923,77.24,-0.2172,0.0696,0.2868,0.173406,30.04,-403.090871,-403.083529,-403.082585,-403.122274,9
82806,OC1C2CC3CC(C3)C12,1.3892,80.83,-0.2437,0.0681,0.3119,0.186111,30.817,-387.064305,-387.057018,-387.056074,-387.095506,9
82807,OC1C2CC3CC(O3)C12,2.2761,73.18,-0.236,0.0625,0.2986,0.162049,29.432,-422.987884,-422.980785,-422.979841,-423.019016,9
82808,OC1C2OC3CC(C3)C12,1.7269,73.46,-0.2318,0.0745,0.3063,0.161948,29.196,-422.979505,-422.972611,-422.971667,-423.010374,9
82809,OC1C2OC3CN(C3)C12,1.7613,70.1,-0.2138,0.0708,0.2846,0.150156,28.346,-439.001789,-438.995057,-438.994112,-439.032525,9
82810,CC12CC3CC(C1O)C23,1.5768,80.98,-0.2494,0.0677,0.3171,0.183477,32.685,-387.05641,-387.048415,-387.047471,-387.088226,9
82811,CC12CC3CC(C1O)N23,1.7234,77.49,-0.2204,0.0604,0.2808,0.17188,31.855,-403.099357,-403.091429,-403.090485,-403.131181,9
82812,CC12CC3OC(C1O)C23,2.2001,73.79,-0.2421,0.0659,0.308,0.15992,30.578,-422.982314,-422.974823,-422.973878,-423.013769,9
82813,CC12CN3CC(C1O)C23,2.4084,77.67,-0.2013,0.0691,0.2703,0.171928,31.698,-403.08728,-403.079416,-403.078471,-403.119038,9
82814,CC12OC3CC(C1O)C23,2.1662,73.85,-0.2409,0.0693,0.3103,0.160006,30.595,-422.986501,-422.979017,-422.978073,-423.017924,9
82815,CC1C2CC3CC1(C)C23,0.162,88.43,-0.2512,0.0853,0.3366,0.206863,33.951,-351.12813,-351.119866,-351.118922,-351.160173,9
82816,CC1C2CC3CC1(C)N23,1.6977,84.37,-0.2173,0.08,0.2973,0.195564,33.006,-367.172824,-367.16471,-367.163765,-367.204766,9
82817,CC1C2CC3CC1(O)C23,1.1905,81.02,-0.239,0.0773,0.3164,0.182997,32.991,-387.05506,-387.046892,-387.045948,-387.087164,9
82818,CC1C2CC3OC1(C)C23,1.5712,81.33,-0.2327,0.0812,0.3139,0.182684,32.533,-387.05701,-387.048927,-387.047983,-387.089011,9
82819,CC1C2CN3CC1(C)C23,1.7022,84.62,-0.2013,0.0808,0.2821,0.195374,32.972,-367.159565,-367.151447,-367.150503,-367.191537,9
82820,CC1C2CN3CC1(O)C23,2.4415,77.34,-0.204,0.0671,0.2711,0.17124,32.13,-403.085667,-403.077581,-403.076637,-403.117813,9
82821,CC1C2OC3CC1(C)C23,1.7422,81.24,-0.2344,0.082,0.3164,0.182846,32.375,-387.052992,-387.044979,-387.044035,-387.084916,9
82822,CC1C2OC3CC1(O)C23,1.2096,73.87,-0.2411,0.0696,0.3107,0.15896,31.417,-422.979235,-422.971337,-422.970393,-423.011174,9
82823,CC1N2CC3CC1(C)C23,1.5091,84.79,-0.1991,0.0844,0.2835,0.195296,33.07,-367.160726,-367.152622,-367.151678,-367.192636,9
82824,CC1N2CC3CC1(O)C23,2.3441,77.52,-0.202,0.0726,0.2745,0.171358,32.136,-403.086918,-403.078896,-403.077951,-403.118927,9
82825,CC1N2CC3OC1(C)C23,0.7066,77.81,-0.2076,0.0719,0.2796,0.171219,31.57,-403.087627,-403.079782,-403.078838,-403.119367,9
82826,CN1C2CN3CC1(C)C23,1.2159,81.83,-0.1913,0.0751,0.2665,0.183275,32.276,-383.197828,-383.18979,-383.188846,-383.229744,9
82827,OC1C2CC3CC1(O)C23,1.4305,73.97,-0.2421,0.0716,0.3137,0.15968,31.652,-422.983039,-422.975201,-422.974256,-423.014785,9
82828,OC1C2CN3CC1(O)C23,2.8087,70.34,-0.2046,0.0651,0.2697,0.148099,30.689,-439.013148,-439.00546,-439.004516,-439.044815,9
82829,OC1C2OC3CC1(O)C23,1.0352,66.36,-0.2412,0.061,0.3022,0.13609,29.595,-458.908209,-458.900893,-458.899948,-458.939554,9
82830,CC12C3CC1C(O)C2C3,1.8353,81.59,-0.2462,0.0649,0.3111,0.183127,32.955,-387.053707,-387.045534,-387.04459,-387.085792,9
82831,CC12C3CC1C(O)C2O3,0.7131,74.58,-0.2324,0.0647,0.2971,0.159394,31.156,-422.977027,-422.969237,-422.968292,-423.008808,9
82832,CC12C3CN1CC2C3O,1.6173,78.28,-0.207,0.0694,0.2764,0.171682,31.831,-403.088521,-403.080636,-403.079692,-403.12032,9
82833,CC1C2CC3CC1C23C,0.3039,88.8,-0.247,0.0835,0.3306,0.207158,33.893,-351.129276,-351.120986,-351.120041,-351.161364,9
82834,CC1C2CC3CC1C23O,1.1744,81.24,-0.2288,0.0765,0.3053,0.183417,32.827,-387.052914,-387.044886,-387.043942,-387.084768,9
82835,CC1C2CC3OC1C23C,1.8242,81.69,-0.2331,0.0807,0.3138,0.182981,32.4,-387.054382,-387.046289,-387.045345,-387.086428,9
82836,CC1C2CC3OC1C23O,0.7932,74.24,-0.2402,0.0642,0.3044,0.159532,31.136,-422.977192,-422.969465,-422.96852,-423.008867,9
82837,CC1C2OC3CN1C23C,0.8448,78.17,-0.2073,0.071,0.2783,0.171198,31.62,-403.087594,-403.079666,-403.078722,-403.119469,9
82838,CN1C2CN3CC1C23C,0.9456,82.37,-0.1902,0.0764,0.2666,0.183258,32.338,-383.200186,-383.192091,-383.191146,-383.232166,9
82839,OC1C2CC3CC1C23O,2.1023,74.1,-0.2275,0.071,0.2984,0.160085,31.477,-422.98027,-422.972534,-422.97159,-423.011881,9
82840,OC1C2CC3OC1C23O,2.172,66.6,-0.2463,0.0533,0.2996,0.13661,29.33,-458.905334,-458.898149,-458.897205,-458.936521,9
82841,CC1C2CC3CC1C2C3,0.0665,87.38,-0.267,0.0806,0.3476,0.210432,30.895,-351.17658,-351.169469,-351.168525,-351.207525,9
82842,CC1C2CC3CC1C2O3,1.4368,79.62,-0.2458,0.0792,0.325,0.186577,29.402,-387.103619,-387.096742,-387.095798,-387.13445,9
82843,CC1C2CC3CC2C1O3,1.4702,80.39,-0.235,0.084,0.3191,0.186376,29.432,-387.100608,-387.093724,-387.09278,-387.131431,9
82844,CC1C2CC3OC1C2O3,1.7795,72.49,-0.2514,0.0825,0.3339,0.162625,27.759,-423.030926,-423.024338,-423.023394,-423.06158,9
82845,CC1C2OC3CC2C1O3,1.9833,73.08,-0.2453,0.0881,0.3334,0.162218,27.974,-423.030355,-423.023653,-423.022709,-423.061151,9
82846,CC1C2OC3CC2N1C3,0.6108,77.07,-0.205,0.0928,0.2978,0.174752,28.548,-403.129967,-403.123296,-403.122352,-403.160554,9
82847,CN1C2CC3CC1C2O3,1.4496,76.65,-0.2078,0.0812,0.289,0.17458,28.597,-403.140034,-403.133284,-403.13234,-403.170741,9
82848,OC1C2CC3CC1C2C3,1.2612,80.11,-0.2518,0.0729,0.3246,0.187166,29.527,-387.105797,-387.098989,-387.098045,-387.136467,9
82849,OC1C2CC3CC1C2O3,1.8741,72.43,-0.2449,0.0682,0.3131,0.163304,28.011,-423.031693,-423.025139,-423.024194,-423.062227,9
82850,OC1C2CC3CC2C1O3,2.2705,72.61,-0.2401,0.0757,0.3158,0.163511,27.605,-423.030546,-423.024217,-423.023273,-423.060855,9
82851,OC1C2CC3OC1C2O3,0.9743,64.87,-0.251,0.07,0.321,0.139528,26.071,-458.958692,-458.952587,-458.951643,-458.988914,9
82852,OC1C2OC3CC2C1O3,2.7697,65.37,-0.2389,0.0784,0.3172,0.139092,26.477,-458.958343,-458.95204,-458.951096,-458.98876,9
82853,CC1C2CC3C(CN13)O2,0.7115,76.9,-0.2056,0.0952,0.3008,0.174642,28.631,-403.127236,-403.120566,-403.119622,-403.15779,9
82854,CC1C2CC3CC1CC23,0.1652,87.13,-0.2672,0.083,0.3501,0.210584,30.812,-351.174795,-351.167758,-351.166814,-351.205597,9
82855,CC1C2CC3CC1OC23,1.3398,79.45,-0.2447,0.0821,0.3269,0.186611,29.398,-387.10224,-387.095379,-387.094435,-387.133016,9
82856,CC1C2CC3OC1CC23,1.5038,80.2,-0.2356,0.0857,0.3213,0.186382,29.448,-387.098264,-387.091424,-387.090479,-387.128983,9
82857,CC1C2CC3OC1OC23,1.7655,72.34,-0.2525,0.0858,0.3384,0.162524,27.86,-423.029175,-423.022562,-423.021618,-423.059821,9
82858,CC1C2OC3CC1CC23,1.7271,79.8,-0.2319,0.0866,0.3185,0.186504,29.322,-387.102288,-387.09545,-387.094506,-387.133029,9
82859,CC1C2OC3CC1OC23,0.5648,72.31,-0.2422,0.0797,0.322,0.162487,27.865,-423.028247,-423.021617,-423.020673,-423.058915,9
82860,CC1C2OC3CN1CC23,1.4129,76.15,-0.2088,0.087,0.2958,0.174861,28.458,-403.132272,-403.125583,-403.124638,-403.162929,9
82861,OC1C2CC3CC1CC23,1.658,79.6,-0.2504,0.0699,0.3203,0.186767,29.817,-387.10119,-387.094251,-387.093307,-387.132022,9
82862,OC1C2CC3CC1OC23,0.8847,72.37,-0.2433,0.0654,0.3086,0.163166,28.117,-423.027385,-423.020797,-423.019853,-423.057925,9
82863,OC1C2CC3OC1CC23,2.0032,72.68,-0.2415,0.0826,0.3241,0.163218,27.894,-423.025269,-423.01885,-423.017905,-423.055627,9
82864,OC1C2CC3OC1OC23,1.7193,64.92,-0.2519,0.0785,0.3304,0.139386,26.238,-458.954782,-458.948642,-458.947698,-458.984991,9
82865,OC1C2OC3CC1CC23,2.502,72.18,-0.2395,0.0737,0.3132,0.163667,27.436,-423.030707,-423.024433,-423.023489,-423.060946,9
82866,OC1C2OC3CC1OC23,1.7642,65.32,-0.2381,0.0562,0.2943,0.138791,26.688,-458.947599,-458.9412,-458.940256,-458.978078,9
82867,CC12CC3CC1C(O)C23,1.3009,81.81,-0.2484,0.0767,0.325,0.184215,32.101,-387.060194,-387.052515,-387.051571,-387.091592,9
82868,CC12CC3OC1C(O)C23,0.6878,74.44,-0.2309,0.0647,0.2956,0.160043,30.741,-422.979466,-422.972014,-422.97107,-423.010735,9
82869,CC12CN3CC1C(O)C23,2.2383,77.89,-0.2202,0.0628,0.283,0.172657,31.233,-403.085986,-403.078451,-403.077507,-403.117298,9
82870,CC12OC3CC1C(O)C23,2.1335,74.15,-0.2374,0.0695,0.3069,0.160139,30.705,-422.986958,-422.979516,-422.978572,-423.018241,9
82871,CC1C2CC3CC2(C)C13,0.1869,89.16,-0.2586,0.094,0.3527,0.207702,33.38,-351.136057,-351.128033,-351.127089,-351.167901,9
82872,CC1C2CC3CC2(O)C13,1.26,81.64,-0.2397,0.0786,0.3183,0.184408,32.045,-387.062264,-387.05462,-387.053676,-387.093746,9
82873,CC1C2CC3OC2(C)C13,1.6208,81.36,-0.2327,0.0923,0.325,0.183576,32.055,-387.062022,-387.054196,-387.053252,-387.093776,9
82874,CC1C2CN3CC2(O)C13,1.0057,77.98,-0.2221,0.0688,0.2909,0.17272,31.244,-403.088966,-403.08141,-403.080465,-403.120452,9
82875,CC1C2OC3CC2(C)C13,1.6282,81.94,-0.2352,0.0925,0.3277,0.183371,32.095,-387.059765,-387.051911,-387.050966,-387.091508,9
82876,CC1C2OC3CC2(O)C13,2.3167,74.49,-0.2377,0.0698,0.3075,0.159975,30.785,-422.984513,-422.977029,-422.976085,-423.0159,9
82877,CN1C2CC3CC2(C)C13,1.0173,86.16,-0.1973,0.093,0.2904,0.195579,32.783,-367.163063,-367.155075,-367.154131,-367.194883,9
82878,CN1C2CC3OC2(C)C13,1.2643,78.41,-0.2099,0.0869,0.2968,0.171388,31.446,-403.090219,-403.082466,-403.081522,-403.121874,9
82879,OC1C2CC3CC2(O)C13,0.6923,74.31,-0.2425,0.0755,0.318,0.161055,30.72,-422.990792,-422.983483,-422.982538,-423.021919,9
82880,OC1C2CN3CC2(O)C13,2.0032,70.68,-0.223,0.0634,0.2864,0.149359,29.908,-439.016153,-439.008951,-439.008006,-439.047233,9
82881,OC1C2OC3CC2(O)C13,2.8725,66.66,-0.2408,0.0611,0.302,0.137077,29.016,-458.913069,-458.906116,-458.905172,-458.943975,9
82882,CC12C3CC(C1O)C2O3,2.1737,73.92,-0.236,0.0709,0.3069,0.160265,30.667,-422.986248,-422.978719,-422.977775,-423.017694,9
82883,CC12C3CC1C(C3)C2O,1.4994,81.24,-0.2433,0.0708,0.3142,0.184387,32.097,-387.059858,-387.052149,-387.051205,-387.091323,9
82884,CC12C3CC1C(O3)C2O,0.7088,74.27,-0.2312,0.0661,0.2973,0.160003,30.774,-422.980298,-422.972781,-422.971837,-423.011673,9
82885,CC12C3CN1C(C3)C2O,2.0712,77.62,-0.232,0.0824,0.3144,0.173154,30.881,-403.098991,-403.09161,-403.090665,-403.130188,9
82886,CC1C2CC3CC2C13C,0.2145,88.74,-0.2585,0.0875,0.346,0.207718,33.37,-351.136008,-351.127967,-351.127023,-351.167862,9
82887,CC1C2CC3CC2C13O,1.2903,81.32,-0.2456,0.0753,0.3208,0.184114,32.286,-387.061448,-387.053614,-387.05267,-387.093155,9
82888,CC1C2CC3OC2C13C,1.7558,81.01,-0.2351,0.0878,0.3228,0.183568,32.026,-387.058404,-387.05055,-387.049606,-387.090186,9
82889,CC1C2CC3OC2C13O,2.6334,73.67,-0.2361,0.0677,0.3038,0.159793,30.998,-422.980851,-422.97317,-422.972226,-423.012541,9
82890,CC1C2OC3CC2C13C,1.626,81.54,-0.2349,0.0873,0.3223,0.183325,32.116,-387.05978,-387.051887,-387.050943,-387.091571,9
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82999,CC1C2CC3CCC3C12,0.1907,87.37,-0.2515,0.0714,0.3228,0.208939,32.651,-351.139928,-351.132053,-351.131108,-351.171835,9
83000,CC1C2CC3COC3C12,1.7686,80.41,-0.2407,0.0693,0.31,0.185107,30.878,-387.066328,-387.058643,-387.057699,-387.098287,9
83001,CC1C2CC3OCC3C12,1.6757,80.47,-0.2458,0.0716,0.3174,0.1855,30.708,-387.068233,-387.060779,-387.059835,-387.099696,9
83002,CC1C2CC3OCC3N12,0.5424,77.2,-0.2203,0.0783,0.2986,0.173511,29.97,-403.103788,-403.096494,-403.09555,-403.135063,9
83003,CC1C2OC3CCC3C12,1.3457,80.75,-0.2306,0.0753,0.3058,0.184354,31.335,-387.06329,-387.055526,-387.054581,-387.095325,9
83004,CC1C2OC3COC3C12,1.3202,73.8,-0.24,0.066,0.3061,0.160542,29.537,-422.987182,-422.97966,-422.978716,-423.019136,9
83005,CN1C2CC3COC3C12,2.2248,77.17,-0.2164,0.063,0.2794,0.173158,30.025,-403.097585,-403.090065,-403.089121,-403.129323,9
83006,OC1C2CC3CCC3C12,1.4592,80.27,-0.2456,0.0673,0.3128,0.18536,31.302,-387.068684,-387.061104,-387.06016,-387.100289,9
83007,OC1C2CC3COC3C12,3.0569,73.25,-0.2322,0.0652,0.2974,0.161575,29.493,-422.990231,-422.982943,-422.981998,-423.021674,9
83008,OC1C2CC3OCC3C12,2.8708,72.94,-0.2287,0.0653,0.294,0.162499,28.601,-422.998573,-422.991735,-422.990791,-423.029479,9
83009,OC1C2OC3CCC3C12,1.6518,73.05,-0.2367,0.0731,0.3097,0.161221,29.598,-422.990162,-422.982916,-422.981972,-423.021721,9
83010,OC1C2OC3COC3C12,2.5639,66.05,-0.2326,0.0508,0.2834,0.137791,27.497,-458.914004,-458.907219,-458.906275,-458.945077,9
83011,CC1C2CC=C(C#C)C12,0.8071,90.38,-0.2187,-0.0174,0.2012,0.159109,33.019,-348.728891,-348.720489,-348.719545,-348.76157,9
83012,CC1C2CC=C(C#N)C12,4.615,83.75,-0.2489,-0.0419,0.207,0.148958,30.813,-364.835072,-364.827054,-364.82611,-364.86758,9
83013,CC1C2CN=C(C#C)N12,1.9873,81.42,-0.2369,-0.0374,0.1995,0.135887,30.991,-380.821747,-380.813656,-380.812712,-380.854212,9
83014,CC1C2CN=C(C#N)N12,5.3647,75.25,-0.26,-0.0637,0.1963,0.125512,29.01,-396.923341,-396.915605,-396.914661,-396.95561,9
83015,CC1C2N1CC=C2C#C,1.0342,88.1,-0.2182,-0.0253,0.1929,0.147051,32.317,-364.769636,-364.761296,-364.760352,-364.802318,9
83016,CC1C2N1CC=C2C#N,3.6452,81.61,-0.2407,-0.0505,0.1902,0.136838,30.143,-380.874542,-380.866582,-380.865638,-380.907051,9
83017,CN1C2CC=C(C#N)C12,4.4241,80.57,-0.2431,-0.0517,0.1914,0.136935,29.959,-380.866318,-380.85844,-380.857495,-380.898684,9
83018,OC1C2CC=C(C#C)C12,1.3788,83.0,-0.2251,-0.0283,0.1968,0.135431,31.737,-384.652382,-384.644281,-384.643337,-384.684778,9
83019,OC1C2CC=C(C#N)C12,3.8819,76.42,-0.2502,-0.053,0.1972,0.124885,29.783,-400.757484,-400.749504,-400.748559,-400.790242,9
83020,CC1=CCC2C(O)C12C,1.732,83.84,-0.2168,0.019,0.2358,0.18194,35.434,-387.096808,-387.087748,-387.086803,-387.129765,9
83021,CC1=CCC2C(O)C12O,1.187,76.45,-0.2221,0.0152,0.2372,0.15816,34.401,-423.019668,-423.010822,-423.009878,-423.052455,9
83022,CC1C2CC=C(C)C12C,0.2597,91.31,-0.2145,0.0314,0.2458,0.205291,36.904,-351.172286,-351.162818,-351.161874,-351.205624,9
83023,CC1C2CC=C(C)C12O,1.3721,83.87,-0.2189,0.0273,0.2461,0.18161,35.82,-387.095941,-387.086697,-387.085753,-387.129116,9
83024,CC1=CCC2C(O)C2C1,1.8772,83.99,-0.2265,0.0226,0.2491,0.183645,33.83,-387.095316,-387.08672,-387.085776,-387.128169,9
83025,CC1=NCC2C(O)C2O1,2.0363,72.31,-0.2449,0.0318,0.2766,0.147665,31.677,-439.081515,-439.072995,-439.072051,-439.11487,9
83026,CC1C2CC=C(C)CC12,0.2016,91.18,-0.225,0.0377,0.2627,0.206831,35.379,-351.171136,-351.162041,-351.161097,-351.204609,9
83027,CC1C2CN=C(C)OC12,1.6134,79.61,-0.2392,0.0363,0.2756,0.171588,32.836,-403.159448,-403.150763,-403.149819,-403.192716,9
83028,CC1C2CC=C(C=O)C12,3.4023,83.44,-0.2439,-0.0543,0.1896,0.159518,31.552,-385.908014,-385.899746,-385.898802,-385.940888,9
83029,CC1C2CN=C(C=O)N12,3.5296,74.3,-0.2468,-0.0736,0.1732,0.136204,29.738,-417.998861,-417.990836,-417.989892,-418.031654,9
83030,CC1C2N1CC=C2C=O,3.0484,81.07,-0.2314,-0.0627,0.1687,0.147451,30.868,-401.947787,-401.939579,-401.938635,-401.980661,9
83031,CC1C2NC=C(C=O)C12,5.6053,82.24,-0.2016,-0.0263,0.1753,0.148004,31.637,-401.961976,-401.953476,-401.952532,-401.995174,9
83032,CN1C2CC=C(C=O)C12,3.9155,80.11,-0.2331,-0.0619,0.1712,0.147491,30.701,-401.939343,-401.931215,-401.930271,-401.972084,9
83033,OC1C2CC=C(C=O)C12,2.2945,76.37,-0.2423,-0.0545,0.1879,0.136028,30.181,-421.832355,-421.824429,-421.823485,-421.864914,9
83034,OC1C2NC=C(C=O)C12,6.6545,75.33,-0.2018,-0.0244,0.1773,0.124539,30.248,-437.881898,-437.873816,-437.872872,-437.91454,9
83035,CC1C2CC=CC(=O)C12,3.905,81.79,-0.2325,-0.0447,0.1877,0.160778,31.178,-385.919198,-385.911178,-385.910234,-385.95164,9
83036,CC1C2CC=CC(=O)N12,4.3081,77.55,-0.2396,-0.0382,0.2014,0.148892,30.266,-401.965244,-401.957348,-401.956404,-401.997729,9
83037,CC1C2N1CC=CC2=O,3.471,79.83,-0.2329,-0.0518,0.1811,0.148412,30.611,-401.958279,-401.950322,-401.949378,-401.990668,9
83038,CC1C2NC=CC(=O)C12,5.5752,79.04,-0.2061,-0.0227,0.1834,0.149491,31.12,-401.974468,-401.966401,-401.965457,-402.006883,9
83039,CN1C2CC=CC(=O)C12,4.0108,79.07,-0.2316,-0.0542,0.1774,0.148684,30.406,-401.949356,-401.941446,-401.940501,-401.981677,9
83040,OC1C2CC=CC(=O)C12,3.7963,74.68,-0.2372,-0.0552,0.182,0.137073,29.897,-421.841658,-421.833995,-421.833051,-421.873697,9
83041,OC1C2NC=CC(=O)C12,4.9359,72.09,-0.213,-0.0341,0.1789,0.126017,29.566,-437.896687,-437.889106,-437.888162,-437.92854,9
83042,CC1C2C(O)C=CCN12,1.7868,79.42,-0.2175,0.0107,0.2282,0.171996,33.077,-403.122456,-403.114024,-403.11308,-403.155049,9
83043,CC1C2CC=CC(C)C12,0.2612,90.36,-0.2322,0.0313,0.2635,0.207436,35.048,-351.164026,-351.155204,-351.154259,-351.196905,9
83044,CC1C2CC=CC(O)C12,1.9119,82.75,-0.2437,0.0183,0.2621,0.184001,33.838,-387.089925,-387.081324,-387.08038,-387.12272,9
83045,CC1C2OC=NC(C)C12,1.9536,78.72,-0.2427,0.0278,0.2704,0.172251,32.386,-403.14987,-403.141514,-403.140569,-403.182468,9
83046,CC1C=CCC2C(O)C12,1.7697,83.2,-0.2281,0.0163,0.2445,0.184079,33.521,-387.089908,-387.081555,-387.080611,-387.122292,9
83047,CC1N=COC2C(O)C12,1.9537,71.53,-0.2399,0.0127,0.2525,0.148591,31.027,-439.070877,-439.062882,-439.061938,-439.10315,9
83048,CN1C2CC=CC(O)C12,2.147,79.7,-0.2204,0.0107,0.2311,0.171972,33.032,-403.121921,-403.113458,-403.112514,-403.154517,9
83049,OC1C2CC=CC(O)C12,2.6007,75.37,-0.2441,0.0074,0.2515,0.161168,31.754,-423.016953,-423.0091,-423.008156,-423.04889,9
83050,CC1C2CC=CC12C#C,1.07,88.19,-0.2224,0.0126,0.235,0.158665,33.493,-348.724142,-348.715646,-348.714701,-348.756729,9
83051,CC1C2CC=CC12C#N,4.6516,82.19,-0.2486,-0.0052,0.2434,0.148631,31.206,-364.832669,-364.824581,-364.823637,-364.865059,9
83052,CC1C2NC=NC12C#C,3.2931,80.05,-0.2274,0.0168,0.2442,0.135553,32.295,-380.83163,-380.823219,-380.822275,-380.864301,9
83053,CC1C2NC=NC12C#N,6.1824,74.22,-0.2461,-0.0016,0.2445,0.125389,30.1,-396.939153,-396.931117,-396.930173,-396.971653,9
83054,CC1C2OC=NC12C#C,1.781,75.5,-0.2413,0.0052,0.2465,0.123484,30.618,-400.708833,-400.700778,-400.699834,-400.741281,9
83055,CC1C2OC=NC12C#N,4.6515,69.89,-0.2705,-0.0146,0.256,0.113268,28.444,-416.814583,-416.806907,-416.805963,-416.846847,9
83056,CC1N2CC=CC12C#C,1.8327,84.49,-0.2196,0.0034,0.223,0.146858,32.531,-364.758305,-364.750056,-364.749112,-364.790603,9
83057,CC1N2CC=CC12C#N,5.1846,78.56,-0.2421,-0.0153,0.2269,0.136672,30.361,-380.86505,-380.857174,-380.85623,-380.897176,9
83058,CN1C2CC=CC12C#C,1.7402,84.85,-0.2266,-0.0013,0.2253,0.14663,32.594,-364.754375,-364.746059,-364.745115,-364.786783,9
83059,CN1C2CC=CC12C#N,5.2678,78.83,-0.249,-0.0199,0.2292,0.136491,30.415,-380.861473,-380.853534,-380.85259,-380.893706,9
83060,NC1C2NC=NC12C#C,2.9821,76.69,-0.2156,0.0111,0.2267,0.124893,31.744,-396.876042,-396.867878,-396.866934,-396.908299,9
83061,NC1C2NC=NC12C#N,5.9179,71.1,-0.2359,-0.0069,0.2291,0.114675,29.601,-412.98328,-412.975491,-412.974547,-413.015351,9
83062,NC1C2OC=NC12C#C,0.9296,72.25,-0.2267,0.0003,0.227,0.112599,30.274,-416.752406,-416.744515,-416.743571,-416.784557,9
83063,NC1C2OC=NC12C#N,4.3822,66.93,-0.2499,-0.0191,0.2308,0.102319,28.165,-432.857974,-432.85046,-432.849516,-432.889924,9
83064,OC1C2CC=CC12C#C,1.5737,80.78,-0.2244,-0.0001,0.2242,0.135304,31.973,-384.648217,-384.640168,-384.639224,-384.680346,9
83065,OC1C2CC=CC12C#N,4.5089,74.99,-0.2504,-0.018,0.2324,0.125173,29.734,-400.755741,-400.74808,-400.747136,-400.787692,9
83066,OC1C2NC=NC12C#C,4.2444,72.82,-0.2269,0.0075,0.2344,0.11232,30.576,-416.752817,-416.745008,-416.744064,-416.784726,9
83067,OC1C2NC=NC12C#N,5.3891,66.82,-0.2417,-0.0018,0.2399,0.101717,28.848,-432.860942,-432.853175,-432.85223,-432.893092,9
83068,OC1C2OC=NC12C#C,1.0735,68.31,-0.2425,0.0046,0.2471,0.099908,29.28,-436.629891,-436.622197,-436.621253,-436.661877,9
83069,OC1C2OC=NC12C#N,3.4162,63.0,-0.2696,-0.0144,0.2552,0.089689,27.086,-452.734919,-452.727646,-452.726702,-452.766651,9
83070,CC1C2CC=CC12C=O,3.4065,82.26,-0.2347,-0.0138,0.221,0.15925,31.905,-385.906594,-385.898294,-385.89735,-385.939288,9
83071,CC1C2NC=NC12C=O,4.104,74.02,-0.2275,-0.0208,0.2067,0.135947,30.933,-418.017501,-418.009201,-418.008257,-418.05028,9
83072,CC1C2OC=NC12C=O,2.3891,69.55,-0.2485,-0.0317,0.2168,0.123746,29.307,-437.893695,-437.885727,-437.884783,-437.926306,9
83073,CC1N2CC=CC12C=O,3.2856,78.33,-0.2265,-0.0246,0.2019,0.147197,31.178,-401.940609,-401.932449,-401.931505,-401.97317,9
83074,CN1C2CC=CC12C=O,3.4645,78.47,-0.2385,-0.0242,0.2143,0.147139,31.175,-401.937696,-401.92952,-401.928576,-401.970273,9
83075,OC1C2CC=CC12C=O,2.8799,75.07,-0.2365,-0.0194,0.2171,0.135708,30.488,-421.830011,-421.822098,-421.821154,-421.862347,9
83076,OC1C2NC=NC12C=O,4.888,67.03,-0.2296,-0.0237,0.206,0.112608,29.254,-453.938473,-453.930757,-453.929813,-453.970533,9
83077,OC1C2OC=NC12C=O,2.9923,62.65,-0.2472,-0.0348,0.2125,0.099974,28.114,-473.812951,-473.805302,-473.804358,-473.845141,9
83078,CC1C2CC=CC1C2=O,2.9512,79.76,-0.2218,-0.0057,0.2161,0.160663,30.765,-385.906573,-385.898881,-385.897937,-385.938314,9
83079,CC1C2NC=NC1C2=O,4.3989,72.39,-0.2139,-0.0197,0.1942,0.137531,29.644,-418.006913,-417.999273,-417.998329,-418.038724,9
83080,CC1C2OC=NC1C2=O,3.0135,68.32,-0.2311,-0.0344,0.1967,0.125266,28.24,-437.882985,-437.875595,-437.874651,-437.914692,9
83081,CN1C2CC=CC1C2=O,2.0196,77.56,-0.2281,-0.0081,0.22,0.148472,30.144,-401.936609,-401.928939,-401.927994,-401.968474,9
83082,OC1C2CC=CC1C2=O,2.4613,72.35,-0.228,-0.0188,0.2092,0.137405,29.202,-421.833989,-421.826751,-421.825807,-421.865312,9
83083,OC1C2NC=NC1C2=O,3.252,65.0,-0.2202,-0.0345,0.1857,0.114248,28.175,-453.932486,-453.925276,-453.924332,-453.963824,9
83084,OC1C2OC=NC1C2=O,1.5564,61.0,-0.2384,-0.0505,0.1878,0.101753,26.901,-473.805892,-473.798872,-473.797927,-473.837198,9
83085,CC1C2CC=CC1C2C,0.2067,89.77,-0.2281,0.023,0.2511,0.207594,34.405,-351.160786,-351.152378,-351.151434,-351.192927,9
83086,CC1C2CC=CC1C2O,1.1209,82.54,-0.2288,0.0195,0.2483,0.184202,33.09,-387.086934,-387.078852,-387.077908,-387.118774,9
83087,CC1C2OC=NC1C2C,2.0257,77.77,-0.2418,0.0181,0.2598,0.17248,31.758,-403.149362,-403.14127,-403.140325,-403.181503,9
83088,CC1C2OC=NC1C2O,2.4083,70.53,-0.2425,0.0138,0.2562,0.149002,30.474,-439.072757,-439.065008,-439.064064,-439.10452,9
83089,CN1C2CC=CC1C2O,1.5782,79.92,-0.1948,0.0159,0.2107,0.171836,32.549,-403.112473,-403.104435,-403.103491,-403.144256,9
83090,OC1C2CC=CC1C2O,2.5234,75.08,-0.2369,0.0065,0.2434,0.161132,31.464,-423.016893,-423.009269,-423.008325,-423.048334,9
83091,OC1C2OC=NC1C2O,2.4356,63.17,-0.244,0.0008,0.2447,0.125636,29.089,-474.99886,-474.991487,-474.990542,-475.030235,9
83092,CC1C2CC=CC1C=C2,0.1587,86.02,-0.2225,0.0111,0.2336,0.18564,31.241,-349.973802,-349.966407,-349.965463,-350.004896,9
83093,CC1C2OC=NC1C=C2,1.933,74.08,-0.2421,-0.005,0.2371,0.150676,28.492,-401.961655,-401.954664,-401.95372,-401.992589,9
83094,OC1C2CC=CC1C=C2,1.6859,78.86,-0.2324,0.0017,0.234,0.162617,29.626,-385.90346,-385.896509,-385.895564,-385.934168,9
83095,OC1C2OC=NC1C=C2,1.7761,67.02,-0.2468,-0.0139,0.2329,0.127404,27.069,-437.888443,-437.881832,-437.880887,-437.918987,9
83096,CC1C2CC=CC2C1=O,2.7894,80.22,-0.224,-0.0188,0.2052,0.160069,30.837,-385.915101,-385.907132,-385.906188,-385.947769,9
83097,CC1C2CC=CN2C1=O,3.3636,77.25,-0.2163,0.0002,0.2165,0.14908,29.822,-401.974415,-401.966597,-401.965652,-402.006969,9
83098,CC1C2CN=CN2C1=O,2.9644,72.89,-0.2457,-0.0138,0.2319,0.137834,28.606,-418.032611,-418.024976,-418.024031,-418.065066,9
83099,CC1C2OC=NC2C1=O,3.2895,68.6,-0.2403,-0.0361,0.2042,0.124743,28.209,-437.903418,-437.895799,-437.894854,-437.935998,9
83100,CC1N2CC=CC2C1=O,2.4423,76.81,-0.225,-0.0249,0.2001,0.148255,30.005,-401.948538,-401.940771,-401.939827,-401.98087,9
83101,CN1C2CC=CC2C1=O,3.6482,78.17,-0.2317,0.0095,0.2412,0.149137,29.805,-401.985824,-401.977847,-401.976902,-402.018582,9
83102,NC1C2CN=CN2C1=N,0.7681,74.07,-0.2368,-0.0044,0.2324,0.139148,29.116,-414.173357,-414.165663,-414.164718,-414.205908,9
83103,OC1C2CC=CC2C1=O,1.8255,73.13,-0.2313,-0.0322,0.1991,0.136244,29.731,-421.837161,-421.829255,-421.828311,-421.870065,9
83104,OC1C2CC=CN2C1=N,1.9097,74.63,-0.2179,0.0014,0.2193,0.137628,29.456,-417.994357,-417.986682,-417.985738,-418.026724,9
83105,OC1C2CC=CN2C1=O,2.1453,70.16,-0.2227,-0.0102,0.2125,0.125474,28.553,-437.895657,-437.888072,-437.887127,-437.927985,9
83106,OC1C2CN=CN2C1=N,1.1891,70.72,-0.243,-0.0105,0.2326,0.126309,28.304,-434.052498,-434.044957,-434.044013,-434.0849,9
83107,OC1C2CN=CN2C1=O,2.1504,66.12,-0.2487,-0.0241,0.2247,0.114146,27.391,-453.95308,-453.945651,-453.944707,-453.985387,9
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83113,CC12CN=COC1C2O,2.2728,71.32,-0.2453,0.028,0.2733,0.147891,31.709,-439.07452,-439.066143,-439.065199,-439.107228,9
83114,CC12OC=NCC1C2O,2.4512,71.61,-0.2475,0.0279,0.2754,0.147787,31.762,-439.078569,-439.070193,-439.069249,-439.11125,9
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83119,CC1C2OC=NCC12O,1.1396,71.33,-0.234,0.0241,0.2581,0.147907,31.764,-439.075285,-439.066969,-439.066025,-439.107889,9
83120,OC1C2CC=CCC12O,1.3496,75.88,-0.2218,0.0146,0.2364,0.159688,33.016,-423.017394,-423.009103,-423.008159,-423.049647,9
83121,OC1C2OC=NCC12O,1.8866,64.21,-0.2399,0.0251,0.265,0.124088,30.596,-474.996552,-474.98845,-474.987506,-475.029012,9
83122,CC12C(O)C1CCC2=O,2.3553,75.34,-0.2349,-0.009,0.2259,0.158935,33.207,-423.050686,-423.041961,-423.041017,-423.083809,9
83123,CC12C(O)C1CNC2=O,4.86,72.07,-0.2363,0.0359,0.2722,0.148135,32.552,-439.116234,-439.107645,-439.106701,-439.149009,9
83124,CC12C(O)C1COC2=N,2.7365,72.83,-0.2489,0.0171,0.266,0.148077,32.077,-439.091076,-439.082698,-439.081754,-439.123664,9
83125,CC12C(O)C1COC2=O,3.8421,67.73,-0.2566,0.0005,0.2571,0.135818,31.151,-458.992832,-458.984558,-458.983614,-459.025437,9
83126,CC12C(O)C1NCC2=O,3.9463,71.7,-0.2255,-0.0157,0.2098,0.147489,32.389,-439.084721,-439.076127,-439.075183,-439.117936,9
83127,CC12C(O)C1OCC2=O,2.6575,68.25,-0.2463,-0.0245,0.2218,0.134337,31.799,-458.9616,-458.952973,-458.952029,-458.994888,9
83128,CC1C2CCC(=O)C12C,2.9914,82.45,-0.2326,-0.0088,0.2237,0.182275,34.669,-387.124318,-387.115147,-387.114203,-387.157972,9
83129,CC1C2CCC(=O)C12O,2.8015,75.86,-0.2374,-0.0223,0.2152,0.158961,33.147,-423.048277,-423.039647,-423.038703,-423.081256,9
83130,CC1C2CNC(=O)C12C,3.6256,79.09,-0.2359,0.0343,0.2702,0.171715,33.868,-403.19453,-403.185596,-403.184652,-403.227714,9
83131,CC1C2CNC(=O)C12O,3.4835,72.0,-0.2404,0.0205,0.261,0.148155,32.517,-439.117696,-439.109196,-439.108252,-439.150395,9
83132,CC1C2COC(=N)C12C,2.9581,80.22,-0.2495,0.0297,0.2792,0.171571,33.412,-403.169306,-403.16056,-403.159616,-403.202264,9
83133,CC1C2COC(=N)C12O,2.405,73.25,-0.2412,0.0166,0.2578,0.147946,32.159,-439.09258,-439.084212,-439.083268,-439.125146,9
83134,CC1C2COC(=O)C12C,4.2914,75.04,-0.2595,0.0134,0.2729,0.159544,32.392,-423.071362,-423.062795,-423.061851,-423.104182,9
83135,CC1C2COC(=O)C12N,3.2381,71.42,-0.2447,0.0098,0.2545,0.148743,31.961,-439.115797,-439.107381,-439.106437,-439.148441,9
83136,CC1C2COC(=O)C12O,3.2967,68.06,-0.255,0.0004,0.2553,0.135742,31.226,-458.992831,-458.984569,-458.983625,-459.02538,9
83137,CC1C2NCC(=O)C12O,2.1217,72.36,-0.2151,-0.0261,0.189,0.14724,32.791,-439.081156,-439.072455,-439.071511,-439.114384,9
83138,CC1C2OCC(=O)C12C,2.1214,75.65,-0.2402,-0.0215,0.2187,0.157826,33.231,-423.038238,-423.029226,-423.028282,-423.071858,9
83139,CC1C2OCC(=O)C12O,1.4187,69.05,-0.2427,-0.0357,0.2071,0.134174,31.936,-458.95936,-458.950751,-458.949807,-458.992534,9
83140,CC1N2CCC(=O)C12C,2.1831,79.03,-0.2319,-0.0215,0.2105,0.170376,33.883,-403.160264,-403.151299,-403.150355,-403.193617,9
83141,CN1C2CCC(=O)C12C,2.7139,79.68,-0.2257,-0.0194,0.2062,0.170302,33.839,-403.157328,-403.148344,-403.147399,-403.190738,9
83142,CN1C2CNC(=O)C12C,3.566,76.09,-0.2309,0.022,0.253,0.159721,33.087,-419.226955,-419.218189,-419.217245,-419.259926,9
83143,CN1C2COC(=N)C12C,2.6033,77.29,-0.2374,0.0172,0.2545,0.159566,32.612,-419.202071,-419.193478,-419.192534,-419.234861,9
83144,CN1C2COC(=O)C12C,3.5525,72.09,-0.2457,0.0,0.2457,0.147472,31.64,-439.102925,-439.094494,-439.09355,-439.135603,9
83145,NC12C(O)C1COC2=O,2.9598,64.1,-0.2469,-0.0025,0.2444,0.125096,30.694,-475.036831,-475.028753,-475.027809,-475.069154,9
83146,OC1C2CCC(=O)C12O,1.7323,68.69,-0.2354,-0.0221,0.2133,0.135593,31.686,-458.97423,-458.966066,-458.965121,-459.006606,9
83147,OC1C2CNC(=O)C12O,2.3226,64.72,-0.2386,0.0199,0.2585,0.124763,31.13,-475.041055,-475.032917,-475.031972,-475.073394,9
83148,OC1C2COC(=N)C12O,2.3834,65.75,-0.2405,0.0044,0.2449,0.124098,31.075,-475.013283,-475.005066,-475.004122,-475.045846,9
83149,OC1C2COC(=O)C12O,2.5582,60.91,-0.251,-0.0016,0.2494,0.112276,29.815,-494.915657,-494.907763,-494.906819,-494.94785,9
83150,OC1C2NCC(=O)C12O,3.3767,64.87,-0.2276,-0.0288,0.1988,0.12392,31.173,-475.005802,-474.997627,-474.996683,-475.038376,9
83151,OC1C2OCC(=O)C12O,2.1893,61.51,-0.2455,-0.0364,0.2091,0.110472,30.677,-494.88181,-494.873445,-494.872501,-494.914916,9
83152,CC1C2CC(=O)CCN12,1.5795,78.17,-0.2234,-0.0161,0.2073,0.172009,32.118,-403.149897,-403.141602,-403.140658,-403.182902,9
83153,CC1C2CC(=O)CNC12,3.0495,79.18,-0.2207,-0.0078,0.2128,0.172214,32.509,-403.15599,-403.147647,-403.146703,-403.188977,9
83154,CC1C2CC(=O)COC12,2.4529,75.24,-0.2282,-0.0162,0.212,0.159437,31.574,-423.033282,-423.025042,-423.024098,-423.066306,9
83155,CC1C2CCC(=N)OC12,3.195,80.07,-0.247,0.0316,0.2787,0.172808,31.955,-403.157884,-403.149669,-403.148724,-403.190822,9
83156,CC1C2CCC(=O)CC12,2.9319,81.29,-0.2332,-0.0092,0.224,0.184125,32.872,-387.115939,-387.107507,-387.106563,-387.148971,9
83157,CC1C2CCC(=O)CN12,2.4813,78.11,-0.2145,-0.0156,0.1989,0.171762,32.285,-403.148884,-403.140461,-403.139517,-403.182451,9
83158,CC1C2CCC(=O)NC12,3.7708,79.09,-0.2324,0.0348,0.2671,0.173423,32.156,-403.188681,-403.180433,-403.179489,-403.221547,9
83159,CC1C2CCC(=O)OC12,4.2758,75.0,-0.2538,0.0149,0.2686,0.160501,31.101,-423.05926,-423.051163,-423.050219,-423.092072,9
83160,CC1C2CNC(=O)CC12,4.0015,78.47,-0.2282,0.0386,0.2669,0.173336,32.27,-403.182792,-403.174362,-403.173418,-403.216966,9
83161,CC1C2CNC(=O)CN12,3.6769,75.33,-0.2157,0.0308,0.2465,0.161128,31.66,-419.218183,-419.209759,-419.208815,-419.251423,9
83162,CC1C2CNC(=O)NC12,4.0102,75.43,-0.2269,0.0604,0.2873,0.162196,31.896,-419.245783,-419.237384,-419.23644,-419.278875,9
83163,CC1C2CNC(=O)OC12,5.0891,71.61,-0.2494,0.0572,0.3066,0.149449,30.593,-439.117833,-439.109541,-439.108597,-439.151595,9
83164,CC1C2COC(=N)CC12,3.2473,79.93,-0.2485,0.0308,0.2793,0.172749,32.117,-403.155433,-403.147,-403.146056,-403.188585,9
83165,CC1C2COC(=N)CN12,2.8587,76.63,-0.2285,0.0241,0.2526,0.160745,31.394,-419.188893,-419.180623,-419.179678,-419.221775,9
83166,CC1C2COC(=N)OC12,4.3903,73.23,-0.2485,0.049,0.2975,0.149023,30.251,-439.083226,-439.075322,-439.074378,-439.115844,9
83167,CC1C2COC(=O)CC12,4.3469,74.88,-0.2587,0.0159,0.2746,0.160429,31.255,-423.057583,-423.049268,-423.048323,-423.090731,9
83168,CC1C2COC(=O)CN12,3.4928,71.51,-0.2292,0.0083,0.2375,0.148527,30.491,-439.090659,-439.082535,-439.081591,-439.123461,9
83169,CC1C2COC(=O)NC12,4.9774,71.84,-0.2393,0.0502,0.2895,0.149578,30.613,-439.11887,-439.110746,-439.109802,-439.151714,9
83170,CC1C2COC(=O)OC12,5.3861,68.03,-0.2712,0.0366,0.3078,0.136956,29.233,-458.99016,-458.982391,-458.981447,-459.022746,9
83171,CC1C2NC(=O)COC12,3.5502,72.41,-0.2309,0.0234,0.2543,0.148957,30.811,-439.102501,-439.094398,-439.093454,-439.135291,9
83172,CC1C2NCC(=N)OC12,3.3437,77.2,-0.2252,0.03,0.2552,0.161105,31.528,-419.194222,-419.18605,-419.185106,-419.227046,9
83173,CC1C2NCC(=O)NC12,3.8667,76.23,-0.2165,0.0336,0.25,0.161601,31.825,-419.225038,-419.216775,-419.215831,-419.257942,9
83174,CC1C2NCC(=O)OC12,4.5691,72.18,-0.2313,0.0129,0.2442,0.148765,30.691,-439.095475,-439.087404,-439.08646,-439.128257,9
83175,CC1C2OCC(=N)OC12,2.8486,73.48,-0.2476,0.0197,0.2673,0.148417,30.513,-439.071948,-439.063909,-439.062965,-439.104767,9
83176,CC1C2OCC(=O)OC12,3.5878,68.42,-0.2506,0.0022,0.2528,0.136109,29.656,-458.972568,-458.964636,-458.963692,-459.005327,9
83177,CN1C2CCC(=O)CC12,2.1169,78.14,-0.2241,-0.016,0.2081,0.172175,32.027,-403.148564,-403.140289,-403.139345,-403.181376,9
83178,CN1C2CNC(=O)CC12,2.9391,75.53,-0.2251,0.0313,0.2564,0.161113,31.548,-419.218047,-419.209576,-419.208632,-419.251549,9
83179,CN1C2COC(=N)CC12,2.398,76.85,-0.2293,0.0248,0.2541,0.160489,31.401,-419.187327,-419.178889,-419.177944,-419.220769,9
83180,CN1C2COC(=O)CC12,3.2364,71.8,-0.235,0.0097,0.2447,0.148269,30.497,-439.089387,-439.081109,-439.080165,-439.122668,9
83181,OC1C2CC(=O)CNC12,3.1261,71.45,-0.2281,-0.0138,0.2143,0.149467,30.29,-439.082581,-439.07497,-439.074026,-439.114811,9
83182,OC1C2CC(=O)COC12,2.1175,67.68,-0.2333,-0.0206,0.2126,0.136386,29.79,-458.957651,-458.950022,-458.949078,-458.989928,9
83183,OC1C2CCC(=N)OC12,2.6031,72.56,-0.2518,0.0227,0.2744,0.149392,30.46,-439.081217,-439.073464,-439.07252,-439.113562,9
83184,OC1C2CCC(=O)CC12,3.2376,74.24,-0.2317,-0.0039,0.2278,0.160515,31.521,-423.041242,-423.033121,-423.032176,-423.074081,9
83185,OC1C2CCC(=O)NC12,2.983,71.62,-0.2393,0.0219,0.2612,0.150065,30.527,-439.111776,-439.104057,-439.103113,-439.143999,9
83186,OC1C2CCC(=O)OC12,3.5713,67.52,-0.2621,0.0067,0.2689,0.137048,29.654,-458.982811,-458.975123,-458.974179,-459.015172,9
83187,OC1C2CNC(=O)CC12,5.0998,71.36,-0.2274,0.0421,0.2695,0.149891,30.914,-439.108045,-439.100077,-439.099132,-439.140727,9
83188,OC1C2CNC(=O)NC12,3.8402,68.15,-0.2244,0.0463,0.2707,0.139401,29.675,-455.168717,-455.161207,-455.160263,-455.200581,9
83189,OC1C2CNC(=O)OC12,3.9189,64.11,-0.2562,0.0477,0.3039,0.126142,28.971,-475.041746,-475.034106,-475.033161,-475.074286,9
83190,OC1C2COC(=N)CC12,3.6114,72.36,-0.2424,0.0196,0.262,0.149464,30.544,-439.078837,-439.071018,-439.070073,-439.111161,9
83191,OC1C2COC(=N)OC12,3.273,65.65,-0.2569,0.0427,0.2996,0.125534,28.775,-475.006701,-474.999243,-474.998299,-475.038847,9
83192,OC1C2COC(=O)CC12,5.0126,67.54,-0.2479,0.0217,0.2696,0.13751,29.561,-458.982587,-458.97499,-458.974046,-459.014712,9
83193,OC1C2COC(=O)NC12,4.7325,64.44,-0.2356,0.0384,0.274,0.126327,28.916,-475.040849,-475.033391,-475.032446,-475.0728,9
83194,OC1C2COC(=O)OC12,4.322,60.62,-0.2763,0.0302,0.3065,0.113376,27.851,-494.913273,-494.905884,-494.90494,-494.945445,9
83195,OC1C2NC(=O)COC12,3.3773,64.91,-0.233,0.0152,0.2482,0.125697,29.178,-475.023584,-475.016021,-475.015077,-475.0558,9
83196,OC1C2NCC(=N)OC12,3.8834,69.74,-0.2288,0.022,0.2508,0.138114,29.49,-455.116447,-455.108931,-455.107987,-455.148693,9
83197,OC1C2NCC(=O)NC12,4.1449,68.65,-0.2223,0.0257,0.248,0.13876,29.696,-455.149279,-455.141744,-455.140799,-455.18141,9
83198,OC1C2NCC(=O)OC12,5.2401,64.74,-0.2362,0.0049,0.2411,0.125738,28.68,-475.017017,-475.009612,-475.008668,-475.049139,9
83199,OC1C2OCC(=N)OC12,2.9635,66.11,-0.2419,0.0116,0.2535,0.125103,28.907,-474.991051,-474.983526,-474.982582,-475.023391,9
83200,OC1C2OCC(=O)OC12,4.0208,61.07,-0.2491,-0.0051,0.244,0.112718,28.107,-494.890984,-494.883552,-494.882608,-494.923228,9
83201,CC1C2C(CCN12)C#N,4.4864,78.98,-0.2395,0.0294,0.2689,0.161,31.439,-382.068183,-382.059783,-382.058839,-382.101551,9
83202,CC1C2CCC(C#C)C12,0.8132,87.19,-0.251,0.0599,0.3109,0.183083,34.448,-349.923549,-349.914634,-349.91369,-349.957101,9
83203,CC1C2CCC(C#C)N12,1.6963,83.78,-0.2238,0.0464,0.2702,0.171312,33.566,-365.959615,-365.950953,-365.950009,-365.992701,9
83204,CC1C2CCC(C#N)C12,4.1903,81.9,-0.2795,0.0414,0.3208,0.17296,32.286,-366.033161,-366.024629,-366.023685,-366.066519,9
83205,CC1C2CCC(C#N)N12,4.3607,78.48,-0.2423,0.0272,0.2695,0.161099,31.468,-382.067792,-382.059501,-382.058557,-382.100675,9
83206,CC1C2CNC(C#N)C12,4.5672,79.0,-0.2417,0.0304,0.2722,0.161382,31.683,-382.071724,-382.063431,-382.062487,-382.104539,9
83207,CC1C2COC(C#C)C12,1.725,80.52,-0.2519,0.0368,0.2887,0.159055,32.688,-385.844289,-385.835839,-385.834895,-385.877083,9
83208,CC1C2COC(C#N)C12,4.7551,75.24,-0.2741,0.0165,0.2906,0.148788,30.641,-401.95116,-401.943055,-401.942111,-401.983808,9
83209,CC1C2OCC(C#C)C12,1.0294,79.77,-0.232,0.0505,0.2825,0.158732,32.954,-385.839229,-385.830384,-385.82944,-385.873295,9
83210,CC1C2OCC(C#N)C12,3.1555,74.64,-0.2486,0.0308,0.2794,0.148596,30.808,-401.947323,-401.938896,-401.937952,-401.980941,9
83211,CN1C2CCC(C#N)C12,4.0913,78.85,-0.2343,0.0353,0.2696,0.160936,31.429,-382.065633,-382.057225,-382.056281,-382.098855,9
83212,CN1C2CNC(C#N)C12,4.4918,75.88,-0.2339,0.0256,0.2596,0.149287,30.908,-398.103242,-398.095036,-398.094092,-398.135992,9
83213,CN1C2COC(C#C)C12,0.8112,77.42,-0.2243,0.0317,0.256,0.147068,31.812,-401.876082,-401.867752,-401.866808,-401.908779,9
83214,CN1C2COC(C#N)C12,4.2134,72.21,-0.2417,0.0107,0.2524,0.136737,29.797,-417.98201,-417.97402,-417.973076,-418.014557,9
83215,OC1C2CCC(C#C)C12,1.2238,80.03,-0.2512,0.0507,0.302,0.160021,32.751,-385.851873,-385.843579,-385.842635,-385.884458,9
83216,OC1C2CCC(C#N)C12,3.6466,74.71,-0.2665,0.0358,0.3023,0.149788,30.655,-401.961138,-401.953185,-401.952241,-401.993642,9
83217,OC1C2CNC(C#N)C12,5.4001,71.8,-0.2447,0.0185,0.2632,0.138505,29.508,-417.997573,-417.989996,-417.989052,-418.029679,9
83218,OC1C2COC(C#C)C12,2.1902,73.31,-0.2396,0.0252,0.2648,0.135855,30.967,-421.768844,-421.760931,-421.759987,-421.801136,9
83219,OC1C2COC(C#N)C12,5.223,68.1,-0.2569,0.0039,0.2608,0.125483,28.981,-437.873826,-437.866248,-437.865304,-437.905958,9
83220,OC1C2OCC(C#C)C12,2.0846,72.58,-0.2349,0.0446,0.2795,0.135584,31.112,-421.761404,-421.753321,-421.752377,-421.794215,9
83221,OC1C2OCC(C#N)C12,4.948,67.57,-0.2548,0.0261,0.2809,0.125313,29.021,-437.86951,-437.861792,-437.860848,-437.902104,9
83222,CC1(C)CCC2C(O)C12,1.2165,84.31,-0.2428,0.0622,0.3051,0.206259,36.592,-388.294387,-388.28529,-388.284345,-388.327221,9
83223,CC1(C)COC2C(O)C12,0.9412,76.8,-0.2324,0.0711,0.3036,0.181982,35.119,-424.210677,-424.201632,-424.200688,-424.243878,9
83224,CC1(C)OCC2C(O)C12,2.1896,77.06,-0.2357,0.0688,0.3045,0.182517,34.649,-424.223755,-424.21516,-424.214216,-424.256115,9
83225,CC1(O)CCC2C(O)C12,1.3577,77.41,-0.2477,0.0669,0.3145,0.182401,35.601,-424.223942,-424.214986,-424.214042,-424.256742,9
83226,CC1(O)COC2C(O)C12,0.8698,69.85,-0.2353,0.0691,0.3043,0.158184,34.004,-460.137717,-460.128933,-460.127989,-460.170666,9
83227,CC1C2CCC(C)(C)C12,0.1092,91.56,-0.2568,0.0755,0.3323,0.229677,38.011,-352.367434,-352.357933,-352.356989,-352.40073,9
83228,CC1C2CCC(C)(O)C12,1.3397,84.6,-0.2509,0.0724,0.3233,0.205831,36.924,-388.29607,-388.286648,-388.285704,-388.32972,9
83229,CC1C2COC(C)(C)C12,1.378,84.79,-0.2407,0.0774,0.3181,0.205571,36.514,-388.2974,-388.288217,-388.287273,-388.330307,9
83230,CC1C2N1CCC2(C)C,1.5031,87.94,-0.2153,0.0748,0.2901,0.217834,37.209,-368.404482,-368.395093,-368.394149,-368.437719,9
83231,CC1C2N1CCC2(C)O,2.0312,81.02,-0.2178,0.0676,0.2854,0.193949,36.117,-404.33219,-404.322887,-404.321943,-404.36579,9
83232,CC1C2OCC(C)(C)C12,1.4168,84.44,-0.2239,0.0776,0.3016,0.20544,36.529,-388.284373,-388.274981,-388.274037,-388.31785,9
83233,CC1C2OCC(C)(O)C12,1.6747,77.53,-0.228,0.0656,0.2936,0.181418,35.468,-424.212074,-424.202739,-424.201795,-424.246129,9
83234,CN1C2CCC(C)(C)C12,1.1658,88.38,-0.2135,0.0749,0.2884,0.217603,37.21,-368.400924,-368.391516,-368.390572,-368.434136,9
83235,CN1C2CCC(C)(O)C12,2.4189,81.44,-0.2145,0.0686,0.2831,0.193806,36.104,-404.329368,-404.320067,-404.319123,-404.362871,9
83236,CN1C2COC(C)(C)C12,0.7282,81.56,-0.2174,0.0799,0.2973,0.193556,35.693,-404.329311,-404.320223,-404.319279,-404.362156,9
83237,CC1=CC2C(O)C2CC1,1.8055,84.78,-0.2224,0.0147,0.2371,0.183743,33.811,-387.095032,-387.08649,-387.085546,-387.127862,9
83238,CC1=CC2C(O)C2OC1,2.2549,77.89,-0.2179,0.0137,0.2316,0.159569,32.195,-423.010536,-423.002283,-423.001339,-423.043134,9
83239,CC1=NC2C(O)C2CO1,2.4217,73.09,-0.2302,0.015,0.2452,0.148218,31.356,-439.082595,-439.074449,-439.073504,-439.11506,9
83240,CC1C2CCC(C)=CC12,0.2911,92.31,-0.2174,0.0287,0.2461,0.207151,35.266,-351.17028,-351.161323,-351.160379,-351.203535,9
83241,CC1C2COC(C)=NC12,1.6925,80.3,-0.225,0.0285,0.2535,0.171623,32.877,-403.160418,-403.151629,-403.150685,-403.193863,9
83242,CC1C2OCC(C)=CC12,1.2305,85.52,-0.2217,0.0192,0.241,0.182655,33.921,-387.087335,-387.078487,-387.077543,-387.120596,9
83243,NC1=NC2C(O)C2CO1,2.2337,69.38,-0.2209,0.0438,0.2646,0.13807,30.771,-455.143762,-455.135916,-455.134972,-455.175985,9
83244,NC1=NC2C(O)C2OC1,2.9076,70.76,-0.2132,0.0165,0.2297,0.137492,30.849,-455.121364,-455.113557,-455.112613,-455.153447,9
83245,NC1C2OCC(N)=NC12,3.925,73.78,-0.2076,0.0192,0.2267,0.15,32.117,-435.242943,-435.234691,-435.233746,-435.27547,9
83246,CC12C(O)C1CCC2O,2.8861,77.27,-0.2444,0.0602,0.3046,0.183057,35.23,-424.226253,-424.217256,-424.216312,-424.259224,9
83247,CC12C(O)C1OCC2O,2.0896,69.93,-0.2445,0.0726,0.3171,0.159514,32.788,-460.142784,-460.13444,-460.133496,-460.175263,9
83248,CC1C2CCC(C)C12C,0.1103,92.03,-0.2482,0.0783,0.3265,0.229616,38.161,-352.370672,-352.360891,-352.359946,-352.404445,9
83249,CC1C2CCC(C)C12O,1.2478,84.62,-0.2432,0.0737,0.3168,0.205833,37.139,-388.295357,-388.285794,-388.284849,-388.328948,9
83250,CC1C2CCC(O)C12C,1.3271,85.08,-0.2485,0.0715,0.32,0.205832,37.012,-388.29572,-388.285988,-388.285044,-388.33013,9
83251,CC1C2CCC(O)C12O,1.6076,77.27,-0.2396,0.0672,0.3068,0.182554,35.706,-424.220108,-424.210875,-424.209931,-424.253538,9
83252,CC1C2COC(C)C12C,1.4049,85.31,-0.2419,0.0813,0.3231,0.205658,36.5,-388.298058,-388.288685,-388.287741,-388.331267,9
83253,CC1C2COC(C)C12O,1.3554,77.95,-0.246,0.0716,0.3176,0.181919,35.459,-424.22059,-424.211451,-424.210507,-424.253598,9
83254,CC1C2OCC(C)C12C,1.5041,84.72,-0.2217,0.0787,0.3003,0.205364,36.708,-388.287332,-388.277669,-388.276725,-388.321215,9
83255,CC1C2OCC(C)C12O,1.2616,77.47,-0.2178,0.0709,0.2886,0.181716,35.525,-424.210377,-424.20103,-424.200086,-424.243972,9
83256,CC1C2OCC(O)C12C,1.9206,78.26,-0.2312,0.0659,0.2972,0.181448,35.478,-424.211556,-424.202099,-424.201155,-424.24573,9
83257,CC1C2OCC(O)C12O,0.7027,70.2,-0.2292,0.0663,0.2955,0.157849,34.447,-460.133394,-460.124159,-460.123215,-460.167355,9
83258,CC1CCC2C(O)C12C,1.3116,84.84,-0.2411,0.0704,0.3115,0.206115,36.844,-388.298159,-388.28877,-388.287825,-388.331394,9
83259,CC1CCC2C(O)C12O,1.1227,77.48,-0.2418,0.0663,0.3081,0.182378,35.767,-424.222128,-424.212987,-424.212043,-424.255157,9
83260,CC1COC2C(O)C12C,1.1112,77.08,-0.2311,0.0753,0.3064,0.181966,35.28,-424.213838,-424.204568,-424.203624,-424.247323,9
83261,CC1COC2C(O)C12O,0.9306,69.87,-0.2301,0.0654,0.2955,0.158118,34.269,-460.13594,-460.126873,-460.125929,-460.169323,9
83262,CC1N2CCC(O)C12C,2.0247,81.45,-0.2164,0.065,0.2814,0.194057,36.233,-404.333585,-404.324082,-404.323137,-404.367404,9
83263,CC1OCC2C(O)C12C,2.155,77.63,-0.2324,0.0772,0.3095,0.182684,34.63,-424.224521,-424.215729,-424.214784,-424.25719,9
83264,CC1OCC2C(O)C12O,1.009,70.23,-0.2316,0.0677,0.2993,0.158934,33.612,-460.146001,-460.137442,-460.136497,-460.178468,9
83265,CC1OCC2N(C)C12C,0.7155,82.15,-0.216,0.0834,0.2994,0.193569,35.775,-404.332032,-404.322742,-404.321798,-404.365185,9
83266,CN1C2CCC(O)C12C,2.4365,81.82,-0.2123,0.0651,0.2774,0.194038,36.152,-404.330734,-404.321324,-404.32038,-404.364246,9
83267,OC1C2CCC(O)C12O,2.4981,69.86,-0.2426,0.0564,0.299,0.159503,33.968,-460.149613,-460.140974,-460.140029,-460.182274,9
83268,OC1C2OCC(O)C12O,3.2179,63.03,-0.2237,0.0457,0.2694,0.135181,32.442,-496.058663,-496.050294,-496.04935,-496.091067,9
83269,CC1C2CC(C)COC12,1.2965,85.56,-0.2378,0.0818,0.3196,0.207017,35.06,-388.285858,-388.276839,-388.275895,-388.319419,9
83270,CC1C2CC(O)CCN12,1.133,81.78,-0.2122,0.0763,0.2885,0.195679,34.66,-404.329178,-404.320364,-404.319419,-404.362276,9
83271,CC1C2CC(O)COC12,0.7802,77.74,-0.2263,0.0694,0.2957,0.183203,34.11,-424.207542,-424.198613,-424.197668,-424.241201,9
83272,CC1C2CCC(C)CC12,0.1322,91.96,-0.2533,0.0752,0.3285,0.231112,36.669,-352.369028,-352.359778,-352.358834,-352.402519,9
83273,CC1C2CCC(C)OC12,1.2444,85.43,-0.2356,0.0784,0.3139,0.206774,35.253,-388.292469,-388.283424,-388.28248,-388.325883,9
83274,CC1C2CCC(O)CC12,1.4529,84.66,-0.2522,0.0711,0.3233,0.207664,35.449,-388.293968,-388.284976,-388.284032,-388.327264,9
83275,CC1C2CCC(O)CN12,2.3222,81.43,-0.2099,0.0711,0.281,0.195467,34.794,-404.327557,-404.318607,-404.317663,-404.360862,9
83276,CC1C2COC(C)CC12,1.1748,85.22,-0.241,0.0778,0.3188,0.207219,35.019,-388.294397,-388.285537,-388.284593,-388.32742,9
83277,CC1C2COC(C)CN12,0.4188,82.03,-0.213,0.0866,0.2996,0.195186,34.249,-404.328265,-404.319524,-404.31858,-404.361203,9
83278,CC1C2COC(C)OC12,1.5369,78.4,-0.2445,0.0814,0.3259,0.182909,33.563,-424.222232,-424.213544,-424.2126,-424.255221,9
83279,CC1C2OCC(C)OC12,0.8515,78.54,-0.223,0.0801,0.3031,0.182308,33.892,-424.205648,-424.196643,-424.195699,-424.239514,9
83280,CC1CC2C(CO1)N2C,0.9623,82.07,-0.2193,0.0777,0.297,0.1952,34.251,-404.321875,-404.313071,-404.312127,-404.354918,9
83281,CC1CC2C(O)C2CO1,2.4234,77.56,-0.2283,0.0714,0.2997,0.184225,33.092,-424.220594,-424.212339,-424.211394,-424.253043,9
83282,CC1CCC2C(O)C2C1,1.3419,84.6,-0.2436,0.0659,0.3094,0.207705,35.254,-388.295325,-388.28648,-388.285535,-388.328314,9
83283,CC1CCC2C(O)C2O1,2.0057,77.82,-0.231,0.0746,0.3056,0.183634,33.51,-424.218219,-424.20977800000003,-424.208834,-424.250886,9
83284,CC1COC2C(O)C2C1,2.3338,77.79,-0.2321,0.0736,0.3057,0.18374,33.39,-424.210958,-424.202466,-424.201522,-424.243995,9
83285,CC1COC2C(O)C2O1,2.2068,70.88,-0.2171,0.0632,0.2803,0.159306,32.185,-460.127276,-460.118985,-460.118041,-460.159878,9
83286,CC1OCC2C(O)C2O1,2.4594,70.9,-0.2329,0.0748,0.3077,0.159204,32.266,-460.145691,-460.137295,-460.13635,-460.178447,9
83287,CN1C2CCC(O)CC12,1.9769,81.5,-0.2151,0.0712,0.2863,0.195686,34.591,-404.327328,-404.318468,-404.317523,-404.360525,9
83288,OC1C2CC(O)COC12,1.4582,70.5,-0.2243,0.062,0.2863,0.160136,32.516,-460.130992,-460.122698,-460.121754,-460.163536,9
83289,OC1C2CCC(O)CC12,0.8879,77.48,-0.2469,0.0682,0.3151,0.184239,34.008,-424.220724,-424.212162,-424.211218,-424.253459,9
83290,CC1C2CC(CO2)C1=O,2.314,73.96,-0.2378,-0.0163,0.2215,0.161049,30.028,-423.060099,-423.052486,-423.051542,-423.092034,9
83291,CC1C2CCC(C2)C1=O,2.9074,80.8,-0.2282,-0.0065,0.2216,0.185354,31.457,-387.140129,-387.132325,-387.131381,-387.172188,9
83292,CC1C2CCC(O2)C1=O,2.4948,73.42,-0.2302,-0.0169,0.2133,0.161141,30.123,-423.062278,-423.054631,-423.053687,-423.094331,9
83293,CC1C2COC(C2)C1=O,3.5865,74.25,-0.226,-0.0174,0.2086,0.161097,30.044,-423.054921,-423.047317,-423.046373,-423.086858,9
83294,CC1C2COC(O2)C1=O,3.1865,66.8,-0.2347,-0.0237,0.211,0.137161,28.507,-458.982352,-458.974958,-458.974014,-459.014221,9
83295,CC1C2OCC(O2)C1=O,1.0755,66.47,-0.2427,-0.0278,0.2149,0.136947,28.554,-458.985259,-458.977848,-458.976904,-459.017132,9
83296,CC1N2CCC(C2)C1=O,2.1022,77.16,-0.2136,-0.012,0.2016,0.173771,30.606,-403.169811,-403.162149,-403.161205,-403.201785,9
83297,CN1C2CCC(C2)C1=O,3.7223,78.38,-0.227,0.0366,0.2636,0.174436,30.363,-403.205168,-403.197452,-403.196508,-403.237206,9
83298,CN1C2COC(C2)C1=O,4.2972,71.67,-0.2299,0.022,0.2518,0.150126,28.947,-439.118058,-439.110557,-439.109613,-439.149982,9
83299,OC1C2CC(CO2)C1=O,2.7798,66.94,-0.2473,-0.0307,0.2165,0.137559,28.598,-458.979162,-458.971903,-458.970959,-459.010805,9
83300,OC1C2CCC(C2)C1=O,2.5036,73.66,-0.2398,-0.0217,0.2181,0.162111,29.877,-423.065265,-423.057905,-423.056961,-423.096846,9
83301,OC1C2CCC(N2)C1=O,1.4447,70.35,-0.2298,-0.0273,0.2024,0.150706,29.222,-439.105048,-439.097759,-439.096815,-439.136663,9
83302,OC1C2CCC(O2)C1=O,1.4671,66.42,-0.2432,-0.0327,0.2105,0.137784,28.594,-458.986008,-458.978773,-458.977829,-459.017635,9
83303,OC1C2COC(C2)C1=O,2.9255,67.21,-0.2365,-0.0318,0.2047,0.137762,28.551,-458.979056,-458.971857,-458.970913,-459.010543,9
83304,OC1C2COC(O2)C1=O,1.7633,59.86,-0.2453,-0.0389,0.2064,0.113753,27.042,-494.905042,-494.898026,-494.897082,-494.936516,9
83305,OC1C2OCC(O2)C1=O,1.3753,59.6,-0.2537,-0.0422,0.2115,0.11333,27.189,-494.903417,-494.896305,-494.895361,-494.935097,9
83306,CC1C2C(CCN12)C=O,2.528,79.11,-0.2322,-0.0229,0.2092,0.171132,32.399,-403.13869,-403.129908,-403.128963,-403.172844,9
83307,CC1C2CCC(C=O)C12,2.5594,81.56,-0.243,-0.0157,0.2273,0.183142,33.11,-387.103184,-387.094363,-387.093419,-387.136975,9
83308,CC1C2CCC(C=O)N12,2.1239,77.94,-0.231,-0.0237,0.2073,0.171195,32.346,-403.139953,-403.131341,-403.130396,-403.173352,9
83309,CC1C2CCN(C=O)C12,4.1493,80.09,-0.2256,0.0302,0.2558,0.172206,32.121,-403.173008,-403.164266,-403.163322,-403.20717,9
83310,CC1C2COC(C=O)C12,3.7136,75.27,-0.243,-0.0202,0.2228,0.159129,31.369,-423.022831,-423.014482,-423.013538,-423.055811,9
83311,CC1C2OCC(C=O)C12,3.072,74.42,-0.2407,-0.0246,0.2161,0.158846,31.517,-423.018865,-423.010299,-423.009355,-423.052638,9
83312,CN1C2CCC(C=O)C12,2.9197,79.65,-0.2286,-0.023,0.2057,0.171204,32.334,-403.134393,-403.12572,-403.124776,-403.168112,9
83313,CN1C2COC(C=O)C12,2.9349,72.26,-0.2298,-0.0269,0.2029,0.147055,30.547,-439.05425,-439.046007,-439.045063,-439.087163,9
83314,OC1C2CCC(C=O)C12,3.657,74.54,-0.2379,-0.0081,0.2298,0.15954,31.763,-423.028546,-423.020108,-423.019163,-423.061843,9
83315,OC1C2CCN(C=O)C12,3.7243,73.32,-0.225,0.0286,0.2536,0.148891,30.71,-439.096614,-439.088364,-439.087419,-439.129943,9
83316,OC1C2COC(C=O)C12,4.1019,68.01,-0.2432,-0.0391,0.2041,0.135619,29.898,-458.948569,-458.94052,-458.939576,-458.981767,9
83317,OC1C2OCC(C=O)C12,3.549,67.17,-0.2461,-0.0149,0.2313,0.135842,29.656,-458.945751,-458.937964,-458.93702,-458.978203,9
83318,CC12CCC(C1O)C2=O,2.6709,74.45,-0.2298,-0.0155,0.2143,0.159316,32.862,-423.03366,-423.025116,-423.024172,-423.066331,9
83319,CC12COC(C1O)C2=O,1.6391,67.62,-0.231,-0.0352,0.1958,0.135342,31.032,-458.946014,-458.937909,-458.936965,-458.978329,9
83320,CC12OCC(C1O)C2=O,3.0553,68.34,-0.2222,-0.0269,0.1953,0.134828,31.449,-458.946188,-458.937907,-458.936962,-458.978631,9
83321,CC1C2CCC1(C)C2=O,2.9683,81.98,-0.2257,0.0001,0.2258,0.182957,33.979,-387.109262,-387.100514,-387.09957,-387.142083,9
83322,CC1C2CCC1(O)C2=O,2.2777,74.78,-0.2308,-0.0081,0.2227,0.15951,32.713,-423.034339,-423.025903,-423.024959,-423.06688,9
83323,CC1C2COC1(C)C2=O,2.6362,75.41,-0.2223,-0.0161,0.2062,0.158487,32.657,-423.024716,-423.016159,-423.015215,-423.057444,9
83324,CC1C2OCC1(C)C2=O,2.8392,75.15,-0.2235,-0.0176,0.206,0.158508,32.632,-423.020945,-423.012346,-423.011402,-423.053765,9
83325,CC1C2OCC1(O)C2=O,2.013,68.04,-0.2286,-0.0266,0.202,0.135035,31.372,-458.943977,-458.935702,-458.934758,-458.976475,9
83326,CN1C2CCC1(C)C2=O,2.1454,79.42,-0.2311,0.005,0.236,0.170979,33.306,-403.143561,-403.134981,-403.134037,-403.176117,9
83327,OC1C2CCC1(O)C2=O,1.5579,67.37,-0.2344,-0.02,0.2144,0.135946,31.444,-458.959799,-458.951662,-458.950718,-458.992034,9
83328,OC1C2NCC1(O)C2=O,1.5785,63.94,-0.2212,-0.0327,0.1885,0.124804,30.443,-474.993281,-474.985395,-474.984451,-475.0254,9
83329,OC1C2OCC1(O)C2=O,0.4933,60.47,-0.2327,-0.0445,0.1881,0.111735,29.868,-494.866987,-494.859162,-494.858218,-494.89904,9
83330,CC12CCC(C1O)C2O,1.9892,77.72,-0.2461,0.0741,0.3202,0.18284,35.16,-424.218335,-424.209479,-424.208535,-424.250903,9
83331,CC12COC(C1O)C2O,1.8253,70.19,-0.2383,0.0551,0.2934,0.159201,33.199,-460.135374,-460.126981,-460.126037,-460.167622,9
83332,CC12OCC(C1O)C2O,3.2422,71.07,-0.2297,0.0652,0.2949,0.158423,33.814,-460.134975,-460.126292,-460.125348,-460.167498,9
83333,CC1C2CCC1(C)C2C,0.1355,92.12,-0.273,0.0853,0.3582,0.229877,37.553,-352.363304,-352.353949,-352.353004,-352.396348,9
83334,CC1C2CCC1(C)C2O,1.1963,84.88,-0.2535,0.0776,0.3312,0.206339,36.327,-388.290014,-388.280948,-388.280003,-388.32276,9
83335,CC1C2CCC1(O)C2C,1.2037,84.86,-0.245,0.0752,0.3202,0.206416,36.358,-388.290251,-388.281134,-388.28019,-388.323144,9
83336,CC1C2CCC1(O)C2O,2.2713,77.37,-0.2444,0.067,0.3115,0.183119,34.914,-424.21823,-424.209534,-424.20859,-424.250675,9
83337,CC1C2COC1(C)C2C,1.5101,85.2,-0.2301,0.0889,0.3189,0.205516,36.225,-388.285108,-388.275912,-388.274967,-388.318138,9
83338,CC1C2COC1(C)C2O,2.0798,78.05,-0.2333,0.0719,0.3052,0.182101,34.919,-424.210415,-424.201552,-424.200608,-424.243077,9
83339,CC1C2OCC1(C)C2C,1.7539,84.93,-0.2318,0.0805,0.3123,0.205731,36.113,-388.281333,-388.272147,-388.271203,-388.314372,9
83340,CC1C2OCC1(C)C2O,0.9353,77.72,-0.2291,0.0663,0.2954,0.182286,34.838,-424.206799,-424.197922,-424.196978,-424.239517,9
83341,CC1C2OCC1(O)C2C,1.3038,77.76,-0.2366,0.0587,0.2953,0.18209,34.967,-424.205704,-424.196738,-424.195794,-424.238636,9
83342,CC1C2OCC1(O)C2O,2.19,70.35,-0.2338,0.0536,0.2874,0.158895,33.496,-460.132708,-460.124182,-460.123238,-460.165134,9
83343,OC1C2CCC1(O)C2O,2.6881,69.76,-0.2355,0.0573,0.2928,0.159534,33.804,-460.144626,-460.136129,-460.135185,-460.176904,9
83344,OC1C2OCC1(O)C2O,2.6938,62.78,-0.2348,0.043,0.2777,0.135861,31.862,-496.05928,-496.051255,-496.05031,-496.091187,9
83345,CC12CCC(C=C1)C2O,1.6171,81.59,-0.2451,0.0111,0.2562,0.184548,32.928,-387.106361,-387.098473,-387.097529,-387.1379,9
83346,CC12COC(C=C1)C2O,1.8069,74.52,-0.2344,-0.0044,0.2299,0.160359,31.463,-423.022562,-423.014897,-423.013953,-423.053983,9
83347,CC12OCC(C=C1)C2O,1.6371,74.82,-0.2324,-0.0022,0.2302,0.160148,31.575,-423.026368,-423.018688,-423.017744,-423.057791,9
83348,CC1C2CCC1(C)C=C2,0.1765,88.71,-0.2311,0.0262,0.2574,0.207836,34.425,-351.176918,-351.168677,-351.167733,-351.20873,9
83349,CC1C2CCC1(O)C=C2,1.3624,81.27,-0.2364,0.0223,0.2587,0.184058,33.404,-387.102025,-387.093917,-387.092972,-387.133828,9
83350,CC1C2COC1(C)C=C2,1.3333,81.82,-0.2346,0.0139,0.2485,0.183495,33.06,-387.100087,-387.092026,-387.091082,-387.131832,9
83351,CC1C2OCC1(C)C=C2,1.5502,81.55,-0.2363,0.0117,0.2479,0.18355,33.03,-387.096397,-387.088314,-387.08737,-387.128191,9
83352,CC1C2OCC1(O)C=C2,1.3513,74.28,-0.2412,0.0064,0.2476,0.15975,31.985,-423.019663,-423.011755,-423.010811,-423.051365,9
83353,OC1C2CCC1(O)C=C2,1.7068,74.13,-0.2404,0.0182,0.2585,0.16081,31.939,-423.032072,-423.024328,-423.023384,-423.063512,9
83354,OC1C2OCC1(O)C=C2,2.4476,67.28,-0.2464,-0.0017,0.2447,0.136679,30.329,-458.947026,-458.939597,-458.938652,-458.978275,9
83355,CC12CCC(CC1)C2O,1.5082,83.18,-0.247,0.0613,0.3083,0.208192,34.704,-388.320244,-388.311736,-388.310792,-388.352505,9
83356,CC12CCC(CO1)C2O,1.4276,76.51,-0.2404,0.0729,0.3133,0.18448,32.848,-424.246519,-424.238494,-424.23755,-424.278324,9
83357,CC12CCC(OC1)C2O,1.4512,76.29,-0.2415,0.0761,0.3176,0.184533,32.792,-424.243642,-424.235606,-424.234662,-424.275478,9
83358,CC12COC(CO1)C2O,2.0216,70.11,-0.2398,0.0589,0.2986,0.159835,31.73,-460.160745,-460.152741,-460.151797,-460.19261,9
83359,CC12COC(OC1)C2O,1.7261,69.04,-0.2498,0.073,0.3227,0.160818,31.053,-460.168846,-460.161119,-460.160175,-460.200481,9
83360,CC12OCC(CO1)C2O,1.3539,69.51,-0.2482,0.0766,0.3248,0.16042,31.249,-460.174423,-460.166665,-460.165721,-460.206082,9
83361,CC1C2CCC1(C)CC2,0.0829,90.61,-0.2791,0.0738,0.3529,0.231981,35.671,-352.393836,-352.385226,-352.384282,-352.426097,9
83362,CC1C2CCC1(C)CO2,1.6655,83.61,-0.2333,0.0722,0.3055,0.207928,34.192,-388.314852,-388.306482,-388.305538,-388.346942,9
83363,CC1C2CCC1(C)OC2,1.5229,83.88,-0.2319,0.0773,0.3091,0.20756,34.387,-388.318299,-388.309845,-388.308901,-388.350511,9
83364,CC1C2CCC1(O)CC2,1.2334,83.31,-0.2514,0.0732,0.3246,0.208328,34.624,-388.320077,-388.311651,-388.310707,-388.352229,9
83365,CC1C2CCC1(O)CO2,1.6099,76.4,-0.2378,0.0623,0.3001,0.184145,33.174,-424.23909,-424.230881,-424.229937,-424.271117,9
83366,CC1C2COC1(C)CO2,1.4601,76.9,-0.2391,0.0765,0.3156,0.183483,32.885,-424.238309,-424.230095,-424.22915,-424.270357,9
83367,CC1C2COC1(C)OC2,2.2271,76.83,-0.2427,0.0821,0.3248,0.18365,32.733,-424.248553,-424.240386,-424.239442,-424.280586,9
83368,CC1C2OCC1(C)CO2,2.5793,76.32,-0.2463,0.0721,0.3184,0.183892,32.618,-424.242919,-424.234717,-424.233773,-424.275053,9
83369,CC1C2OCC1(O)CO2,1.8904,69.24,-0.2506,0.0504,0.301,0.16028,31.481,-460.164663,-460.156728,-460.155783,-460.196547,9
83370,OC1C2CCC1(O)CC2,2.2268,76.06,-0.2455,0.0645,0.31,0.184936,33.273,-424.248231,-424.240133,-424.239189,-424.280092,9
83371,OC1C2CCC1(O)CO2,2.2996,69.23,-0.2434,0.0525,0.296,0.160798,31.774,-460.165561,-460.157693,-460.156749,-460.197264,9
83372,OC1C2OCC1(O)CO2,1.0436,61.8,-0.2505,0.0578,0.3083,0.137329,29.729,-496.091425,-496.084063,-496.083119,-496.122738,9
83373,CC1C2CCC11CCC21,0.0978,89.06,-0.245,0.0902,0.3351,0.208842,32.515,-351.112328,-351.104733,-351.103788,-351.143641,9
83374,CC1C2CCC11COC21,1.8192,81.5,-0.2452,0.068,0.3132,0.184975,30.817,-387.028678,-387.021349,-387.020405,-387.05984,9
83375,CC1C2CCC11OCC21,1.6481,81.29,-0.2349,0.0766,0.3116,0.184995,30.929,-387.026507,-387.019181,-387.018237,-387.057662,9
83376,CC1C2COC11CCC21,1.3992,81.87,-0.2249,0.0756,0.3005,0.184467,31.194,-387.02471,-387.017301,-387.016357,-387.055948,9
83377,CC1C2COC11COC21,1.073,74.43,-0.238,0.0488,0.2868,0.160316,29.622,-422.935714,-422.928521,-422.927577,-422.966869,9
83378,CC1C2OCC11CCC21,1.835,81.89,-0.2372,0.083,0.3202,0.184665,31.111,-387.028042,-387.020626,-387.019682,-387.059308,9
83379,CC1C2OCC11COC21,1.6455,74.46,-0.2425,0.0597,0.3022,0.160736,29.418,-422.942092,-422.93493,-422.933986,-422.973232,9
83380,CC1C2OCC11OCC21,1.213,74.31,-0.2446,0.0604,0.305,0.160699,29.564,-422.938977,-422.931823,-422.930879,-422.970083,9
83381,CC1N2CCC11OCC21,0.6705,77.63,-0.2172,0.0585,0.2757,0.173213,30.282,-403.048144,-403.040926,-403.039982,-403.079217,9
83382,CN1C2CCC11COC21,1.1614,78.68,-0.2041,0.0645,0.2686,0.172681,30.258,-403.056011,-403.048772,-403.047828,-403.087025,9
83383,OC1C2CCC11CCC21,1.5507,81.48,-0.2453,0.069,0.3143,0.185436,31.306,-387.040655,-387.033305,-387.032361,-387.071749,9
83384,OC1C2CCC11CCN21,1.875,78.66,-0.2097,0.0727,0.2824,0.173073,30.842,-403.08054,-403.073152,-403.072208,-403.111733,9
83385,OC1C2CCC11COC21,1.2191,74.27,-0.2459,0.0648,0.3107,0.161338,29.722,-422.956691,-422.949508,-422.948564,-422.987769,9
83386,OC1C2CCC11OCC21,2.6155,74.05,-0.2364,0.0722,0.3085,0.161245,29.866,-422.9538,-422.946625,-422.94568,-422.98484,9
83387,OC1C2COC11CCC21,2.7311,74.8,-0.2225,0.0653,0.2878,0.160731,30.105,-422.948863,-422.941644,-422.940699,-422.979924,9
83388,OC1C2COC11COC21,1.7363,67.37,-0.2349,0.0458,0.2808,0.136633,28.529,-458.859647,-458.85261,-458.851666,-458.890706,9
83389,OC1C2OCC11CCC21,1.7994,74.37,-0.2443,0.0766,0.3209,0.161659,29.419,-422.957673,-422.950765,-422.94982,-422.988442,9
83390,OC1C2OCC11COC21,1.5242,67.05,-0.2532,0.0506,0.3038,0.137736,27.728,-458.870378,-458.863727,-458.862783,-458.901014,9
83391,OC1C2OCC11OCC21,1.8961,66.72,-0.2354,0.0542,0.2896,0.13761,27.925,-458.866524,-458.85987,-458.858926,-458.897125,9
83392,CC(=O)C12CCC1C2O,2.5486,76.88,-0.2379,-0.0134,0.2245,0.157621,33.968,-423.017683,-423.008517,-423.007573,-423.051813,9
83393,CC(=O)C12COC1C2O,2.5251,69.63,-0.2431,-0.0227,0.2204,0.133697,32.063,-458.930828,-458.922052,-458.921108,-458.964769,9
83394,CC(=O)C12OCC1C2O,2.6693,69.7,-0.2413,-0.0274,0.2139,0.13362,32.149,-458.932946,-458.924171,-458.923227,-458.966774,9
83395,CC1C2CCC12C(C)=O,2.7636,84.36,-0.2347,-0.0097,0.225,0.181279,35.18,-387.093354,-387.08395,-387.083006,-387.127661,9
83396,CC1C2CCC12C(N)=O,3.3007,80.32,-0.2387,0.0267,0.2654,0.171279,34.668,-403.163952,-403.154865,-403.153921,-403.197595,9
83397,CC1C2C[NH2+]C12C([O-])=O,5.0236,72.59,-0.2508,0.004,0.2548,0.148516,31.416,-439.086025,-439.077712,-439.076768,-439.119014,9
83398,CC1C2COC12C(C)=O,2.2255,77.4,-0.2371,-0.0206,0.2165,0.156936,33.715,-423.010523,-423.001306,-423.000362,-423.044755,9
83399,CC1C2COC12C(N)=O,2.6313,73.21,-0.2391,0.0169,0.2561,0.14704,33.172,-439.083666,-439.074757,-439.073813,-439.11723,9
83400,CC1C2[NH2+]CC12C([O-])=O,13.0534,73.45,-0.1782,-0.0184,0.1598,0.14803,31.813,-439.021902,-439.013306,-439.012362,-439.055475,9
83401,CC1C2OCC12C(C)=O,1.8567,77.09,-0.2419,-0.019,0.2229,0.157142,33.586,-423.007951,-422.998793,-422.997849,-423.042081,9
83402,CC1C2OCC12C(N)=O,2.9651,73.0,-0.244,0.0172,0.2612,0.14697,33.198,-439.077929,-439.068978,-439.068033,-439.111663,9
83403,CC1N2CCC12C(C)=O,3.8487,80.6,-0.2308,-0.0232,0.2076,0.169576,34.33,-403.126904,-403.11771,-403.116766,-403.160973,9
83404,CC1N2CCC12C(N)=O,2.5972,75.99,-0.2346,0.0207,0.2553,0.159869,33.513,-419.202078,-419.193278,-419.192333,-419.2355,9
83405,CN1C2CCC12C(C)=O,2.8311,80.8,-0.2342,-0.0158,0.2184,0.169313,34.355,-403.127435,-403.118159,-403.117215,-403.161632,9
83406,CN1C2CCC12C(N)=O,3.2447,76.73,-0.2351,0.0199,0.2551,0.159298,33.815,-419.200936,-419.191965,-419.191021,-419.234547,9
83407,NC(=O)C12CCC1C2O,2.5935,72.9,-0.2414,0.0229,0.2643,0.14769,33.422,-439.088572,-439.079747,-439.078802,-439.121996,9
83408,NC(=O)C12COC1C2O,3.2877,65.52,-0.2457,0.0114,0.2571,0.123702,31.561,-475.000698,-474.992246,-474.991302,-475.033983,9
83409,NC(=O)C12OCC1C2O,3.574,65.54,-0.2435,0.0093,0.2529,0.123622,31.72,-475.005921,-474.997403,-474.996458,-475.039123,9
83410,[NH3+]C1C2CCC12C([O-])=O,14.4849,74.14,-0.1651,-0.0331,0.1319,0.148283,32.142,-439.010501,-439.001786,-439.000842,-439.044185,9
83411,NC1C2C[NH2+]C12C([O-])=O,4.8898,69.02,-0.2492,0.0053,0.2545,0.138077,30.726,-455.132894,-455.124832,-455.123888,-455.16556,9
83412,[NH3+]C1C2COC12C([O-])=O,5.1509,65.25,-0.2448,-0.0077,0.2371,0.124546,30.52,-475.002975,-474.994846,-474.993902,-475.035824,9
83413,NC1C2[NH2+]CC12C([O-])=O,12.7522,69.59,-0.1769,-0.0013,0.1756,0.137948,30.74,-455.075486,-455.067298,-455.066354,-455.108607,9
83414,[NH3+]C1C2OCC12C([O-])=O,13.4843,65.99,-0.1761,-0.0265,0.1496,0.12479,29.751,-474.932105,-474.924089,-474.923144,-474.965105,9
83415,OC1C2C[NH2+]C12C([O-])=O,3.9097,65.45,-0.2508,-0.0003,0.2505,0.12523,29.984,-475.010133,-475.002193,-475.001249,-475.042751,9
83416,OC1C2[NH2+]CC12C([O-])=O,12.1476,65.73,-0.1807,-0.0137,0.1671,0.124915,30.262,-474.950112,-474.94191,-474.940966,-474.98338,9
83417,CC1C2CCC12C1CC1,0.1894,90.25,-0.2261,0.089,0.3151,0.206376,35.086,-351.116342,-351.10743,-351.106486,-351.149911,9
83418,CC1C2CCC12C1CO1,1.5566,82.91,-0.2416,0.0817,0.3233,0.182609,33.207,-387.040792,-387.032156,-387.031212,-387.074128,9
83419,CC1C2CCC12N1CC1,1.0949,86.71,-0.2083,0.0883,0.2966,0.194417,34.178,-367.151764,-367.143028,-367.142084,-367.18492,9
83420,CC1C2COC12C1CC1,1.4349,83.35,-0.2224,0.0765,0.2989,0.182415,33.462,-387.03773,-387.029079,-387.028135,-387.071005,9
83421,CC1C2COC12C1CN1,2.4937,79.65,-0.2271,0.0637,0.2908,0.171431,32.381,-403.077952,-403.069466,-403.068522,-403.111179,9
83422,CC1C2COC12C1CO1,0.4921,75.71,-0.2347,0.0587,0.2935,0.158442,31.696,-422.95774,-422.949311,-422.948367,-422.991057,9
83423,CC1C2OCC12C1CC1,1.8027,82.77,-0.2259,0.0746,0.3006,0.182299,33.472,-387.031298,-387.022586,-387.021642,-387.065027,9
83424,CC1C2OCC12C1CO1,1.9227,75.44,-0.2345,0.0659,0.3004,0.158553,31.579,-422.95538,-422.947005,-422.94606,-422.98858,9
83425,CC1C2OCC12N1CC1,1.7419,79.29,-0.2116,0.0777,0.2893,0.170334,32.594,-403.065308,-403.056791,-403.055846,-403.098449,9
83426,CC1N2CCC12C1CN1,2.1021,82.89,-0.2243,0.0634,0.2877,0.183716,33.203,-383.195361,-383.186748,-383.185804,-383.228882,9
83427,CC1N2CCC12C1CO1,3.0814,79.13,-0.2256,0.0688,0.2944,0.170737,32.486,-403.07852,-403.06997,-403.069025,-403.111886,9
83428,CN1C2CCC12C1CN1,2.537,83.14,-0.2298,0.0824,0.3122,0.183603,33.051,-383.1964,-383.187814,-383.18687,-383.22961,9
83429,CN1C2CCC12C1CO1,2.0949,79.91,-0.2382,0.0753,0.3135,0.170487,32.481,-403.074518,-403.065975,-403.065031,-403.10799,9
83430,OC1C2CCC12C1CC1,1.3036,82.96,-0.2293,0.0767,0.306,0.182842,33.809,-387.041771,-387.033135,-387.032191,-387.075117,9
83431,OC1C2CCC12C1CN1,1.82,79.35,-0.2319,0.0697,0.3016,0.171814,32.719,-403.082154,-403.073675,-403.072731,-403.115565,9
83432,OC1C2CCC12C1CO1,0.9633,75.75,-0.2422,0.0722,0.3143,0.159064,31.951,-422.966114,-422.957755,-422.956811,-422.999193,9
83433,OC1C2CCC12N1CC1,1.4317,79.27,-0.2114,0.076,0.2874,0.171073,32.841,-403.077066,-403.068659,-403.067715,-403.109874,9
83434,OC1C2COC12C1CC1,1.7261,75.51,-0.2295,0.06,0.2895,0.159118,31.928,-422.961622,-422.953398,-422.952454,-422.99454,9
83435,OC1C2COC12C1CN1,2.4187,71.86,-0.235,0.0458,0.2808,0.148116,30.869,-439.00115,-438.993094,-438.99215,-439.033933,9
83436,OC1C2COC12C1CO1,1.519,68.21,-0.2401,0.0442,0.2843,0.135208,30.092,-458.88114,-458.873169,-458.872225,-458.913995,9
83437,OC1C2OCC12C1CC1,1.849,75.07,-0.2333,0.0581,0.2913,0.159095,31.864,-422.955162,-422.946932,-422.945988,-422.988291,9
83438,OC1C2OCC12C1CN1,0.8154,71.33,-0.2395,0.0536,0.2931,0.147976,30.855,-438.995544,-438.987434,-438.98649,-439.028735,9
83439,OC1C2OCC12C1CO1,1.9927,67.94,-0.2411,0.0509,0.292,0.135217,30.041,-458.878794,-458.870837,-458.869893,-458.911638,9
83440,OC1C2OCC12N1CC1,2.3793,71.7,-0.2211,0.0563,0.2773,0.147039,31.07,-438.98864,-438.980554,-438.97961,-439.021402,9
83441,CC1C2CCC12CC#C,0.6609,88.11,-0.2457,0.053,0.2987,0.181347,35.628,-349.896955,-349.887654,-349.88671,-349.931104,9
83442,CC1C2CCC12CC#N,4.0195,83.16,-0.2648,0.0332,0.298,0.171239,33.467,-366.006037,-365.997141,-365.996197,-366.03997,9
83443,CC1C2COC12CC#C,1.2259,80.59,-0.234,0.0483,0.2823,0.157191,34.095,-385.81619,-385.807111,-385.806166,-385.850195,9
83444,CC1C2COC12CC#N,5.0251,76.12,-0.25,0.0267,0.2767,0.146971,31.999,-401.922487,-401.913774,-401.91283,-401.956382,9
83445,CC1C2OCC12CC#C,1.3092,80.55,-0.2337,0.0452,0.2789,0.157272,34.009,-385.811608,-385.802533,-385.801589,-385.84574,9
83446,CC1C2OCC12CC#N,3.0095,75.76,-0.2486,0.0246,0.2732,0.147026,31.917,-401.919697,-401.910986,-401.910042,-401.953671,9
83447,CC1N2CCC12CC#N,4.5955,79.36,-0.2404,0.0328,0.2732,0.159467,32.713,-382.044924,-382.036166,-382.035221,-382.078598,9
83448,CN1C2CCC12CC#N,4.172,79.92,-0.2485,0.0317,0.2802,0.159161,32.703,-382.041502,-382.032705,-382.031761,-382.075414,9
83449,OC1C2CCC12CC#C,1.873,81.15,-0.2434,0.0524,0.2958,0.157827,34.339,-385.821481,-385.812477,-385.811533,-385.855333,9
83450,OC1C2CCC12CC#N,3.0765,75.92,-0.26,0.0278,0.2878,0.147747,32.12,-401.931083,-401.9225,-401.921555,-401.964762,9
83451,OC1C2CNC12CC#N,4.9552,72.36,-0.2388,0.0202,0.2589,0.136512,31.12,-417.964579,-417.956284,-417.95534,-417.997977,9
83452,OC1C2COC12CC#C,1.6045,72.88,-0.2376,0.0416,0.2792,0.134117,32.413,-421.739658,-421.731105,-421.730161,-421.773048,9
83453,OC1C2COC12CC#N,3.3899,68.12,-0.2519,0.0208,0.2727,0.123735,30.402,-437.846464,-437.838241,-437.837297,-437.879781,9
83454,OC1C2OCC12CC#C,1.647,73.19,-0.2381,0.0398,0.2778,0.134068,32.386,-421.734586,-421.725991,-421.725047,-421.768232,9
83455,OC1C2OCC12CC#N,4.0413,68.41,-0.2528,0.0194,0.2722,0.123737,30.357,-437.84189,-437.833641,-437.832697,-437.875378,9
83456,CC1C2CCC12CC=O,2.7695,83.73,-0.2383,-0.0198,0.2186,0.181228,34.456,-387.075644,-387.066323,-387.065379,-387.110509,9
83457,CC1C2CCC12NC=O,3.4221,80.67,-0.2378,0.0277,0.2655,0.171161,33.54,-403.148536,-403.139631,-403.138687,-403.182343,9
83458,CC1C2CCC12OC=N,3.3496,81.9,-0.2525,0.0239,0.2764,0.170207,33.705,-403.116529,-403.107452,-403.106508,-403.150791,9
83459,CC1C2CCC12OC=O,4.001,76.86,-0.2617,0.0054,0.2671,0.158022,32.697,-423.019696,-423.010822,-423.009878,-423.053656,9
83460,CC1C2COC12CC=O,3.1424,76.33,-0.2374,-0.023,0.2144,0.157122,32.956,-422.993539,-422.984424,-422.98348,-423.028426,9
83461,CC1C2OCC12CC=O,2.2163,76.36,-0.2364,-0.0277,0.2088,0.157178,32.843,-422.989991,-422.980925,-422.979981,-423.024709,9
83462,CC1C2OCC12NC=O,2.962,73.14,-0.2332,0.0188,0.252,0.146877,32.024,-439.062112,-439.053389,-439.052444,-439.095946,9
83463,CC1C2OCC12OC=N,2.9004,74.43,-0.2433,0.0141,0.2574,0.14604,32.141,-439.028667,-439.019833,-439.018889,-439.062747,9
83464,CC1C2OCC12OC=O,2.7004,69.52,-0.2512,-0.0053,0.2459,0.133793,31.155,-458.931289,-458.922637,-458.921693,-458.965129,9
83465,CC1N2CCC12CC=O,2.9728,79.72,-0.2295,-0.0229,0.2066,0.169623,33.63,-403.114835,-403.105681,-403.104737,-403.149554,9
83466,CN1C2CCC12CC=O,2.7798,80.49,-0.2381,-0.0216,0.2165,0.169313,33.613,-403.111152,-403.101996,-403.101052,-403.145886,9
83467,OC1C2CCC12CC=O,3.8697,76.52,-0.2383,-0.0202,0.2181,0.157733,33.165,-423.000464,-422.991444,-422.9905,-423.035054,9
83468,OC1C2CCC12NC=O,3.5914,73.26,-0.2468,0.0188,0.2657,0.147991,31.883,-439.075608,-439.067147,-439.066202,-439.108944,9
83469,OC1C2CCC12OC=N,3.5125,74.74,-0.2517,0.0228,0.2746,0.146754,32.369,-439.041322,-439.032571,-439.031627,-439.075229,9
83470,OC1C2CCC12OC=O,4.4865,69.78,-0.2615,0.0039,0.2654,0.134555,31.36,-458.944164,-458.935626,-458.934681,-458.977721,9
83471,OC1C2COC12CC=O,3.2932,68.86,-0.2451,-0.0292,0.2159,0.133754,31.436,-458.91664,-458.907947,-458.907003,-458.951157,9
83472,OC1C2NCC12OC=N,2.0817,70.71,-0.2394,0.0179,0.2572,0.135796,31.195,-455.074302,-455.065919,-455.064975,-455.107813,9
83473,OC1C2NCC12OC=O,3.7089,65.81,-0.2458,-0.0017,0.2441,0.123521,30.227,-474.976798,-474.968595,-474.967651,-475.010059,9
83474,OC1C2OCC12CC=O,2.1626,68.75,-0.2442,-0.0305,0.2137,0.133866,31.301,-458.913331,-458.904696,-458.903752,-458.9477,9
83475,OC1C2OCC12NC=O,2.8541,65.39,-0.2373,0.0118,0.2491,0.123703,30.426,-474.985781,-474.977525,-474.976581,-475.019142,9
83476,OC1C2OCC12OC=N,1.6743,66.91,-0.2475,0.0108,0.2583,0.122772,30.583,-474.951569,-474.943192,-474.942248,-474.985155,9
83477,OC1C2OCC12OC=O,2.4567,62.09,-0.2572,-0.0089,0.2483,0.110493,29.618,-494.853762,-494.845561,-494.844617,-494.887102,9
83478,CC1C2CC(=O)C1CO2,2.4176,73.89,-0.2392,-0.0168,0.2224,0.160801,30.263,-423.057935,-423.050323,-423.049379,-423.089792,9
83479,CC1C2CCC1C(=N)O2,3.2802,79.05,-0.2498,0.0358,0.2856,0.174248,30.59,-403.185799,-403.178269,-403.177324,-403.217432,9
83480,CC1C2CCC1C(=O)C2,3.0741,80.97,-0.2291,-0.0069,0.2222,0.185222,31.599,-387.139394,-387.131622,-387.130678,-387.171295,9
83481,CC1C2CCC1C(=O)N2,3.9002,77.63,-0.231,0.0347,0.2656,0.174372,30.979,-403.20673,-403.199114,-403.19817,-403.238391,9
83482,CC1C2CCC1C(=O)O2,4.5526,73.68,-0.2562,0.019,0.2752,0.162114,29.623,-423.087753,-423.08037,-423.079426,-423.119311,9
83483,CC1C2CCN1CC2=O,2.4361,77.3,-0.2151,-0.0126,0.2025,0.173619,30.773,-403.169903,-403.162288,-403.161344,-403.201673,9
83484,CC1C2CNC1C(=N)O2,2.5948,76.05,-0.229,0.0303,0.2593,0.162905,29.93,-419.224079,-419.216632,-419.215688,-419.255665,9
83485,CC1C2CNC1C(=O)O2,3.6425,70.68,-0.2318,0.013,0.2448,0.150765,28.973,-439.125381,-439.118083,-439.117138,-439.156894,9
83486,CC1C2COC1C(=N)O2,3.547,72.53,-0.2538,0.0203,0.274,0.14988,29.161,-439.100439,-439.093092,-439.092147,-439.13199,9
83487,CC1C2COC1C(=O)C2,3.6619,74.46,-0.2272,-0.0186,0.2085,0.160808,30.236,-423.055828,-423.048189,-423.047245,-423.087724,9
83488,CC1C2COC1C(=O)N2,4.3663,71.11,-0.231,0.0198,0.2508,0.150116,29.515,-439.121295,-439.11389,-439.112946,-439.152834,9
83489,CC1C2COC1C(=O)O2,4.5273,67.13,-0.2512,0.0026,0.2537,0.137738,28.209,-459.001173,-458.993967,-458.993023,-459.032662,9
83490,CC1C2OCC1C(=N)O2,2.5906,71.81,-0.2614,0.0253,0.2867,0.150212,29.002,-439.110462,-439.103173,-439.102228,-439.141984,9
83491,CC1C2OCC1C(=O)O2,4.1079,66.53,-0.2673,0.0072,0.2744,0.138059,28.049,-459.011284,-459.004142,-459.003198,-459.042724,9
83492,CN1C2CCC1C(=O)C2,3.2994,77.71,-0.2199,-0.0091,0.2108,0.173279,30.883,-403.172743,-403.165079,-403.164135,-403.20457,9
83493,OC1C2CC(=O)C1CO2,3.3337,66.87,-0.2387,-0.0141,0.2246,0.137232,29.024,-458.981965,-458.974644,-458.9737,-459.013539,9
83494,OC1C2CCC1C(=N)O2,3.4616,72.07,-0.2512,0.0317,0.2829,0.150646,29.401,-439.11065,-439.103375,-439.102431,-439.142035,9
83495,OC1C2CCC1C(=O)C2,2.8543,73.55,-0.2345,-0.0158,0.2187,0.161407,30.605,-423.063687,-423.056057,-423.055112,-423.095536,9
83496,OC1C2CCC1C(=O)N2,4.2668,70.82,-0.2369,0.0323,0.2692,0.150808,29.782,-439.133073,-439.125717,-439.124773,-439.164489,9
83497,OC1C2CCC1C(=O)O2,4.3567,66.86,-0.2606,0.0148,0.2754,0.138511,28.426,-459.012697,-459.005568,-459.004624,-459.044013,9
83498,OC1C2CNC1C(=N)O2,2.1516,68.63,-0.2432,0.0192,0.2624,0.139863,28.184,-455.150332,-455.143422,-455.142478,-455.181408,9
83499,OC1C2CNC1C(=O)O2,2.9642,63.37,-0.2431,0.0015,0.2446,0.127681,27.263,-475.051227,-475.044449,-475.043504,-475.082243,9
83500,OC1C2COC1C(=N)N2,3.362,69.13,-0.2358,0.0192,0.255,0.139085,28.892,-455.143949,-455.136881,-455.135937,-455.175065,9
83501,OC1C2COC1C(=N)O2,2.3501,65.16,-0.2593,0.0084,0.2676,0.126638,27.638,-475.024935,-475.018051,-475.017106,-475.056025,9
83502,OC1C2COC1C(=O)C2,2.5767,66.98,-0.2354,-0.0313,0.2041,0.13754,28.817,-458.980161,-458.972922,-458.971978,-459.011672,9
83503,OC1C2COC1C(=O)N2,3.4215,63.83,-0.2408,0.011,0.2519,0.126789,28.097,-475.047316,-475.040318,-475.039374,-475.078467,9
83504,OC1C2COC1C(=O)O2,3.2734,59.9,-0.2593,-0.0096,0.2497,0.114527,26.671,-494.925155,-494.918416,-494.917472,-494.956176,9
83505,OC1C2OCC1C(=N)O2,1.5656,64.53,-0.2637,0.0154,0.2792,0.126836,27.568,-475.034971,-475.028109,-475.027165,-475.066058,9
83506,OC1C2OCC1C(=O)O2,2.9967,59.39,-0.2707,-0.003,0.2678,0.114661,26.632,-494.935708,-494.928982,-494.928038,-494.966729,9
83507,CC1=CC2CCC1C2O,1.8258,82.67,-0.2344,0.0184,0.2528,0.184976,32.519,-387.109367,-387.101426,-387.100481,-387.141254,9
83508,CC1=CC2COC1C2O,1.869,75.84,-0.2316,0.004,0.2356,0.1607,31.097,-423.025606,-423.01788,-423.016936,-423.057374,9
83509,CC1=CC2OCC1C2O,2.2207,75.55,-0.2313,0.003,0.2343,0.160687,31.092,-423.025644,-423.017931,-423.016987,-423.057394,9
83510,CC1C2CCC1C(C)=C2,0.2589,90.15,-0.2209,0.0332,0.2541,0.208099,34.065,-351.181132,-351.172764,-351.17182,-351.2134,9
83511,CC1C2COC1C(C)=C2,1.3361,83.25,-0.2307,0.0196,0.2502,0.183842,32.658,-387.100585,-387.092391,-387.091446,-387.132805,9
83512,CC1C2OCC1C(C)=C2,1.7589,82.98,-0.2299,0.0187,0.2485,0.183784,32.672,-387.100644,-387.092447,-387.091503,-387.132867,9
83513,NC1=NC2COC1C2O,2.5428,68.59,-0.2252,0.0244,0.2497,0.138418,30.059,-455.139387,-455.131907,-455.130963,-455.170815,9
83514,CC1C2CCC1C1CC21,0.103,87.26,-0.2569,0.0878,0.3446,0.210086,31.869,-351.162962,-351.155574,-351.15463,-351.194098,9
83515,CC1C2CCC1C1OC21,1.8487,79.51,-0.253,0.0821,0.335,0.185917,30.292,-387.090586,-387.083425,-387.082481,-387.12161,9
83516,CC1C2COC1C1CC21,1.4708,80.21,-0.2376,0.0941,0.3317,0.185994,30.369,-387.082944,-387.075772,-387.074827,-387.113977,9
83517,CC1C2COC1C1NC21,1.4763,76.67,-0.2342,0.0812,0.3154,0.17449,29.587,-403.124791,-403.117734,-403.11679,-403.155777,9
83518,CC1C2COC1C1OC21,1.1685,72.48,-0.2459,0.0881,0.3339,0.161684,28.852,-423.008306,-423.001333,-423.000389,-423.039268,9
83519,CC1C2OCC1N1CC21,1.8827,76.95,-0.2335,0.0937,0.3272,0.174201,29.544,-403.118997,-403.11195,-403.111006,-403.149957,9
83520,CN1C2CCC1C1NC21,1.7333,81.14,-0.193,0.0825,0.2755,0.186431,30.535,-383.237277,-383.229956,-383.229011,-383.268536,9
83521,CN1C2CCC1C1OC21,1.5097,76.96,-0.2026,0.094,0.2966,0.173709,29.725,-403.12278,-403.115586,-403.114642,-403.153936,9
83522,OC1C2CCC1C1CC21,1.7057,79.7,-0.2496,0.0669,0.3165,0.186583,30.762,-387.087976,-387.080797,-387.079853,-387.118934,9
83523,OC1C2CCC1C1NC21,1.5844,76.45,-0.2278,0.0765,0.3042,0.175115,29.936,-403.131638,-403.1246,-403.123656,-403.162496,9
83524,OC1C2CCC1C1OC21,1.4033,72.32,-0.2511,0.0716,0.3227,0.16235,29.162,-423.016191,-423.009247,-423.008303,-423.047024,9
83525,OC1C2CCC1N1CC21,1.0948,76.36,-0.2223,0.0631,0.2853,0.174655,30.02,-403.124158,-403.117071,-403.116127,-403.15507,9
83526,OC1C2COC1C1CC21,1.7034,72.64,-0.247,0.0856,0.3326,0.16296,28.764,-423.009408,-423.002727,-423.001783,-423.039952,9
83527,OC1C2COC1C1NC21,2.6804,69.07,-0.2421,0.0706,0.3127,0.151389,28.031,-439.050466,-439.04389,-439.042945,-439.080965,9
83528,OC1C2COC1C1OC21,1.9023,65.02,-0.2551,0.0719,0.327,0.138532,27.311,-458.93339,-458.926886,-458.925942,-458.963883,9
83529,OC1C2OCC1N1CC21,0.9611,69.29,-0.2305,0.0795,0.31,0.151053,27.99,-439.044064,-439.037498,-439.036554,-439.074527,9
83530,CC1(C)C2CCC1C2O,1.3706,84.94,-0.2499,0.0759,0.3258,0.20684,35.92,-388.276493,-388.267733,-388.266789,-388.308899,9
83531,CC1(C)C2COC1C2O,0.7977,77.8,-0.2304,0.0649,0.2954,0.182519,34.565,-424.193679,-424.185085,-424.184141,-424.225994,9
83532,CC1(O)C2CCC1C2O,2.8159,77.38,-0.2327,0.0615,0.2943,0.183696,34.123,-424.214239,-424.206081,-424.205136,-424.246007,9
83533,CC1(O)C2COC1C2O,2.4561,70.33,-0.2242,0.0527,0.2769,0.159366,32.738,-460.129404,-460.121403,-460.120459,-460.161149,9
83534,CC1C2CCC1C2(C)C,0.0979,92.05,-0.2734,0.0832,0.3566,0.230208,37.272,-352.354334,-352.345154,-352.34421,-352.387303,9
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83650,CN1C2COC2C11CC1,2.0703,79.81,-0.2048,0.0728,0.2775,0.170514,32.064,-403.074154,-403.065909,-403.064964,-403.106877,9
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83660,OC1C2OCC2C11CO1,2.3241,67.22,-0.2485,0.0406,0.2891,0.135943,29.129,-458.894146,-458.886648,-458.885704,-458.926197,9
83661,CC1C(C#N)C2CCN12,2.4655,78.35,-0.2255,0.0207,0.2462,0.160475,31.327,-382.042153,-382.03387,-382.032926,-382.075533,9
83662,CC1C2CCC2C1C#C,0.6982,87.2,-0.2501,0.0474,0.2975,0.182312,34.359,-349.898306,-349.889495,-349.888551,-349.93219,9
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83667,CC1C2OCC2C1C#C,1.5985,80.27,-0.2431,0.0408,0.2839,0.158563,32.578,-385.822411,-385.813903,-385.812959,-385.85556,9
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83669,CN1C2CCC2C1C#N,4.3933,80.46,-0.2307,0.0163,0.247,0.159833,31.607,-382.042363,-382.033961,-382.033017,-382.075499,9
83670,CN1C2CNC2C1C#N,5.5101,77.38,-0.2295,0.0194,0.2488,0.148353,31.06,-398.078669,-398.070374,-398.06943,-398.111639,9
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83672,CN1C2COC2C1C#N,5.6188,73.47,-0.2398,0.0106,0.2505,0.135908,29.911,-417.959237,-417.951085,-417.950141,-417.992267,9
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83680,OC1C2COC2C1C#C,1.1809,73.2,-0.2462,0.029,0.2752,0.135005,31.178,-421.747717,-421.739493,-421.738549,-421.78075,9
83681,OC1C2COC2C1C#N,4.4321,67.81,-0.2686,0.0122,0.2808,0.124656,29.237,-437.853867,-437.845923,-437.844979,-437.886968,9
83682,OC1C2OCC2C1C#C,2.4029,73.14,-0.2459,0.0365,0.2824,0.135586,30.761,-421.749987,-421.742033,-421.741088,-421.782627,9
83683,OC1C2OCC2C1C#N,4.3511,68.3,-0.2587,0.0127,0.2714,0.124567,29.211,-437.849769,-437.841806,-437.840862,-437.883086,9
83684,CC1C2CCC2C1C=O,2.4235,81.84,-0.2425,-0.023,0.2196,0.182372,33.156,-387.07313,-387.064333,-387.063389,-387.106992,9
83685,CC1C2CCC2N1C=O,4.0679,80.88,-0.2359,0.0267,0.2625,0.171444,32.134,-403.150206,-403.141597,-403.140652,-403.184069,9
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83687,CC1C2COC2C1C=O,3.2241,74.57,-0.2424,-0.0163,0.2261,0.158454,31.353,-422.996482,-422.987966,-422.987022,-423.03058,9
83688,CC1C2OCC2C1C=O,2.9204,74.8,-0.2407,-0.0265,0.2142,0.158574,31.333,-422.997775,-422.989328,-422.988384,-423.031312,9
83689,CC1C2OCC2N1C=O,3.3775,73.87,-0.2458,0.0185,0.2643,0.147634,30.363,-439.070905,-439.062632,-439.061688,-439.104306,9
83690,CN1C2CCC2C1C=O,2.9241,80.33,-0.2212,-0.0293,0.1919,0.169974,32.616,-403.111935,-403.103127,-403.102183,-403.14596,9
83691,CN1C2COC2C1C=O,4.09,73.16,-0.2289,-0.0299,0.199,0.146137,30.911,-439.031931,-439.023397,-439.022453,-439.065773,9
83692,OC1C2CCC2C1C=O,2.4162,75.0,-0.2394,-0.0251,0.2142,0.159086,31.835,-422.998345,-422.989857,-422.988913,-423.032786,9
83693,OC1C2CCN2C1C=O,1.331,71.39,-0.2249,-0.0596,0.1653,0.147888,30.321,-439.034368,-439.02635,-439.025405,-439.067629,9
83694,OC1C2COC2C1C=O,2.9885,67.26,-0.2552,-0.0394,0.2158,0.135623,29.387,-458.927855,-458.919934,-458.91899,-458.961143,9
83695,OC1C2OCC2C1C=O,2.9427,67.41,-0.2452,-0.0271,0.2181,0.135786,29.34,-458.927037,-458.919183,-458.918239,-458.959994,9
83696,CC1=CC2CCC2C1O,1.3664,84.09,-0.2335,0.0205,0.254,0.18352,33.548,-387.096283,-387.087717,-387.086773,-387.129186,9
83697,CC1=CC2COC2C1O,2.5332,76.9,-0.2421,0.015,0.2571,0.160405,31.177,-423.022551,-423.014534,-423.01359,-423.054977,9
83698,CC1=CC2OCC2C1O,1.009,76.47,-0.2445,0.0045,0.249,0.159915,31.682,-423.017432,-423.009154,-423.00821,-423.05034,9
83699,CC1C2CCC2C=C1C,0.3516,91.43,-0.2229,0.0315,0.2544,0.20697,34.777,-351.169982,-351.161204,-351.16026,-351.202959,9
83700,CC1C2COC2C=C1C,2.291,83.53,-0.2341,0.0167,0.2508,0.183243,33.042,-387.091688,-387.083124,-387.08218,-387.124777,9
83701,CC1C2OCC2C=C1C,1.5769,84.43,-0.2321,0.0239,0.256,0.183245,32.988,-387.094938,-387.086398,-387.085453,-387.127856,9
83702,NC1=NC2COC2C1O,0.3685,69.13,-0.234,0.0202,0.2542,0.138705,29.583,-455.141675,-455.134207,-455.133263,-455.173486,9
83703,CC1C2CCC2CC1=O,2.7734,81.2,-0.2345,-0.0123,0.2221,0.183455,32.582,-387.120535,-387.112116,-387.111172,-387.153895,9
83704,CC1C2CCC2NC1=O,3.6426,78.64,-0.2376,0.036,0.2737,0.173252,31.741,-403.194585,-403.186468,-403.185523,-403.227211,9
83705,CC1C2CCC2OC1=N,2.9889,79.39,-0.253,0.0311,0.2841,0.172706,31.493,-403.168709,-403.160614,-403.15967,-403.201427,9
83706,CC1C2CCC2OC1=O,4.2158,74.38,-0.262,0.0151,0.2771,0.160644,30.494,-423.071233,-423.06333,-423.062386,-423.103754,9
83707,CC1C2COC2CC1=O,3.1573,74.11,-0.239,-0.0194,0.2196,0.159705,30.829,-423.043536,-423.035381,-423.034437,-423.076692,9
83708,CC1C2OCC2CC1=O,3.2005,74.39,-0.2389,-0.0182,0.2207,0.159854,30.723,-423.045308,-423.037218,-423.036274,-423.078251,9
83709,CC1C2OCC2NC1=O,3.6849,71.78,-0.2423,0.0281,0.2704,0.149406,29.961,-439.116797,-439.108936,-439.107992,-439.149346,9
83710,CC1C2OCC2OC1=N,2.8195,72.41,-0.2627,0.0233,0.286,0.148951,29.666,-439.090508,-439.082716,-439.081772,-439.12305,9
83711,CC1C2OCC2OC1=O,3.6038,67.51,-0.2631,0.0068,0.2699,0.136852,28.678,-458.99285,-458.985229,-458.984285,-459.025247,9
83712,CN1C2CCC2CC1=O,3.6515,79.49,-0.2333,0.0374,0.2708,0.172981,31.329,-403.19267,-403.184451,-403.183507,-403.225606,9
83713,CN1C2CCC2NC1=O,3.813,76.04,-0.2226,0.0684,0.291,0.161501,31.111,-419.250002,-419.241715,-419.24077,-419.283167,9
83714,CN1C2CCC2OC1=O,4.783,71.82,-0.2423,0.0575,0.2998,0.1492,29.61,-439.130015,-439.122023,-439.121079,-439.163004,9
83715,CN1C2COC2CC1=O,3.618,72.57,-0.2427,0.0296,0.2724,0.149037,29.64,-439.113737,-439.105764,-439.10482,-439.146554,9
83716,NC1C2CCC2OC1=O,3.8939,71.0,-0.2478,0.0095,0.2573,0.149956,29.844,-439.114184,-439.106485,-439.10554,-439.146539,9
83717,NC1C2NCC2OC1=N,3.5393,72.2,-0.23,0.0275,0.2575,0.151182,29.92,-435.253454,-435.245803,-435.244859,-435.285628,9
83718,NC1C2NCC2OC1=O,4.3504,67.34,-0.2328,0.011,0.2438,0.139037,28.945,-455.155482,-455.14799,-455.147046,-455.187542,9
83719,NC1C2OCC2OC1=O,3.1485,63.63,-0.2435,0.0007,0.2442,0.126277,28.052,-475.034803,-475.027393,-475.026449,-475.066918,9
83720,OC1C2CCC2CC1=O,2.72,73.86,-0.2523,-0.0278,0.2246,0.160443,30.77,-423.046025,-423.038146,-423.037202,-423.078801,9
83721,OC1C2CCC2NC1=O,3.5632,71.32,-0.2477,0.0217,0.2695,0.150158,29.945,-439.119692,-439.112068,-439.111124,-439.151892,9
83722,OC1C2CCC2OC1=N,2.556,72.06,-0.2648,0.0179,0.2827,0.149542,29.835,-439.093996,-439.086376,-439.085432,-439.126283,9
83723,OC1C2CCC2OC1=O,3.2654,67.21,-0.2695,0.0011,0.2706,0.137354,28.897,-458.994475,-458.986983,-458.986039,-459.026682,9
83724,OC1C2CCN2CC1=O,1.2137,70.55,-0.2222,-0.0357,0.1865,0.148838,29.888,-439.077253,-439.069506,-439.068562,-439.109876,9
83725,OC1C2COC2CC1=O,2.7186,66.96,-0.2539,-0.0344,0.2195,0.136681,29.026,-458.969025,-458.96146,-458.960516,-459.001347,9
83726,OC1C2NCC2OC1=N,4.9953,68.95,-0.2452,0.0193,0.2645,0.138385,28.985,-455.130024,-455.122548,-455.121604,-455.162389,9
83727,OC1C2NCC2OC1=O,5.8551,63.93,-0.2456,0.0029,0.2485,0.126389,27.889,-475.032058,-475.0248,-475.023856,-475.064181,9
83728,OC1C2OCC2CC1=O,4.187,66.87,-0.2344,-0.0266,0.2079,0.136581,29.285,-458.965036,-458.95733,-458.956386,-458.997627,9
83729,OC1C2OCC2NC1=O,4.354,64.52,-0.2559,0.0121,0.2681,0.126009,28.342,-475.035474,-475.028057,-475.027113,-475.067502,9
83730,OC1C2OCC2OC1=N,3.3532,65.23,-0.2639,0.0099,0.2738,0.125418,28.242,-475.00978,-475.00237,-475.001426,-475.041841,9
83731,OC1C2OCC2OC1=O,3.4523,60.46,-0.272,-0.0076,0.2645,0.113204,27.303,-494.909707,-494.902423,-494.901479,-494.94171,9
83732,CC1C2CCC3(CC3)C12,0.1692,88.96,-0.2378,0.0828,0.3206,0.207412,34.3,-351.145596,-351.136975,-351.136031,-351.178728,9
83733,CC1C2CCC3(CO3)C12,1.849,81.66,-0.2505,0.0731,0.3236,0.183399,32.678,-387.072109,-387.063705,-387.062761,-387.105273,9
83734,CC1C2COC3(CC3)C12,1.3875,82.49,-0.2236,0.0804,0.304,0.183314,32.785,-387.070486,-387.062287,-387.061343,-387.1029,9
83735,CC1C2N1CCC21CC1,1.3804,86.55,-0.2216,0.0891,0.3106,0.19555,33.587,-367.19061,-367.182218,-367.181273,-367.223208,9
83736,CC1C2N1CCC21CN1,1.723,83.07,-0.2264,0.0786,0.3049,0.184421,32.633,-383.232771,-383.224551,-383.223607,-383.265255,9
83737,CC1C2N1CCC21CO1,2.5025,79.23,-0.233,0.0783,0.3113,0.171556,31.961,-403.115988,-403.107856,-403.106912,-403.148428,9
83738,CC1C2OCC3(CC3)C12,1.4113,81.62,-0.2323,0.0851,0.3174,0.183186,32.752,-387.062468,-387.054127,-387.053183,-387.095252,9
83739,CC1C2OCC3(CN3)C12,1.3926,78.21,-0.2371,0.0696,0.3067,0.171955,31.8,-403.103235,-403.095052,-403.094108,-403.135959,9
83740,CC1C2OCC3(CO3)C12,2.0502,74.66,-0.2402,0.0731,0.3133,0.159045,31.173,-422.98789,-422.979734,-422.97879,-423.020706,9
83741,CN1C2CCC3(CC3)C12,1.2489,85.75,-0.2138,0.0859,0.2997,0.195579,33.373,-367.179864,-367.171398,-367.170453,-367.212819,9
83742,CN1C2CCC3(CN3)C12,2.523,82.21,-0.2141,0.0754,0.2894,0.184378,32.441,-383.220725,-383.212399,-383.211455,-383.253688,9
83743,CN1C2CCC3(CO3)C12,2.1218,78.52,-0.2226,0.075,0.2976,0.171444,31.791,-403.104948,-403.096651,-403.095707,-403.138105,9
83744,CN1C2COC3(CC3)C12,0.6324,79.32,-0.2148,0.0877,0.3024,0.171417,31.888,-403.103022,-403.094957,-403.094013,-403.135305,9
83745,OC1C2CCC3(CC3)C12,1.1874,81.72,-0.2337,0.0736,0.3074,0.184073,32.908,-387.07179,-387.063612,-387.062668,-387.104252,9
83746,OC1C2CCC3(CO3)C12,2.7284,73.97,-0.2516,0.068,0.3196,0.160353,30.94,-422.9988,-422.991096,-422.990152,-423.030874,9
83747,OC1C2COC3(CC3)C12,2.113,74.83,-0.2318,0.0723,0.3041,0.160321,30.937,-422.99507,-422.987484,-422.98654,-423.026844,9
83748,OC1C2OCC3(CC3)C12,1.8342,74.19,-0.2322,0.0762,0.3084,0.160127,30.99,-422.986444,-422.978729,-422.977785,-423.018489,9
83749,OC1C2OCC3(CN3)C12,2.7071,70.88,-0.2343,0.0655,0.2998,0.148622,30.167,-439.024929,-439.017263,-439.016319,-439.057189,9
83750,OC1C2OCC3(CO3)C12,3.1528,67.4,-0.2392,0.0698,0.309,0.135819,29.479,-458.909286,-458.901717,-458.900772,-458.941465,9
83751,CC12C3C(CCN13)C2O,2.2467,78.16,-0.2312,0.0737,0.3048,0.171978,32.037,-403.116479,-403.108458,-403.107514,-403.148445,9
83752,CC12C3CCC(C13)C2O,1.6776,80.98,-0.2488,0.0675,0.3164,0.184096,32.855,-387.081438,-387.073257,-387.072312,-387.113549,9
83753,CC12C3CCC(C1O)N23,1.6678,77.72,-0.2306,0.0627,0.2934,0.17243,32.004,-403.127897,-403.119807,-403.118863,-403.159992,9
83754,CC12C3COC(C13)C2O,2.1945,73.87,-0.2482,0.0874,0.3356,0.160577,30.723,-423.003641,-422.996001,-422.995057,-423.035289,9
83755,CC12C3OCC(C13)C2O,2.7332,74.66,-0.2189,0.071,0.2899,0.159834,31.281,-422.997061,-422.989148,-422.988204,-423.029001,9
83756,CC1C2CCC3C2C13C,0.1721,88.4,-0.2415,0.0856,0.3271,0.207487,34.09,-351.151032,-351.142643,-351.141699,-351.183244,9
83757,CC1C2CCC3C2C13O,1.211,80.75,-0.2404,0.0769,0.3173,0.183716,33.051,-387.074701,-387.066542,-387.065598,-387.106729,9
83758,CC1C2COC3C2C13C,1.5398,81.21,-0.2204,0.0902,0.3105,0.183482,32.461,-387.070138,-387.06208,-387.061136,-387.102073,9
83759,CC1C2COC3C2C13O,0.6437,73.52,-0.2198,0.0748,0.2947,0.159762,31.389,-422.993227,-422.985415,-422.984471,-423.024957,9
83760,CC1C2OCC3C2C13C,1.7098,81.31,-0.2328,0.0873,0.3201,0.183331,32.581,-387.07255,-387.064321,-387.063377,-387.104821,9
83761,CC1C2OCC3C2C13O,1.4255,73.77,-0.2376,0.0724,0.31,0.159558,31.527,-422.995459,-422.987459,-422.986515,-423.027583,9
83762,CC1N2CCC3C2C13O,2.2642,77.37,-0.2111,0.0727,0.2838,0.172358,31.999,-403.105547,-403.097706,-403.096762,-403.137195,9
83763,CN1C2COC3C2C13C,0.8388,78.12,-0.1925,0.0937,0.2861,0.171467,31.68,-403.101988,-403.094045,-403.093101,-403.133823,9
83764,OC1C2CCC3C2C13O,1.1095,73.9,-0.2438,0.0716,0.3154,0.160465,31.642,-423.004882,-422.997063,-422.996119,-423.036586,9
83765,OC1C2COC3C2C13O,1.9066,66.94,-0.2194,0.0687,0.2881,0.136249,30.117,-458.920254,-458.912677,-458.911732,-458.951834,9
83766,OC1C2OCC3C2C13O,1.7093,66.3,-0.2438,0.076,0.3198,0.136881,29.597,-458.926057,-458.918714,-458.917769,-458.957413,9
83767,CC1C2C3CN2CCN13,0.1596,81.07,-0.1901,0.0913,0.2814,0.186134,29.957,-383.204064,-383.197007,-383.196063,-383.234949,9
83768,CC1C2CCC3CC2C13,0.0649,87.71,-0.2584,0.08,0.3384,0.209637,31.641,-351.141858,-351.134433,-351.133489,-351.173102,9
83769,CC1C2CCC3OC2C13,1.6735,79.92,-0.2296,0.0787,0.3083,0.185682,30.149,-387.067419,-387.060215,-387.059271,-387.098576,9
83770,CC1C2COC3CC2C13,1.3482,80.71,-0.2329,0.0806,0.3135,0.185578,30.066,-387.063361,-387.056271,-387.055327,-387.094294,9
83771,CC1C2COC3CN2C13,0.404,76.98,-0.2158,0.078,0.2938,0.174037,29.158,-403.096612,-403.089671,-403.088727,-403.127448,9
83772,CC1C2OCC3CC2C13,1.3916,80.95,-0.234,0.0803,0.3143,0.185454,30.166,-387.061185,-387.053874,-387.05293,-387.092659,9
83773,CC1C2OCC3CC2N13,0.1703,77.35,-0.2137,0.0854,0.2991,0.173803,29.342,-403.095551,-403.088372,-403.087428,-403.126958,9
83774,CC1C2OCC3OC2C13,2.2249,73.28,-0.2265,0.0737,0.3002,0.161407,28.631,-422.981995,-422.974975,-422.974031,-423.01317,9
83775,CN1C2CCC3OC2C13,1.2552,77.27,-0.2085,0.0742,0.2827,0.173583,29.368,-403.101981,-403.094937,-403.093993,-403.132977,9
83776,CN1C2COC3CC2C13,2.1882,77.98,-0.2046,0.0776,0.2822,0.17334,29.387,-403.091481,-403.084457,-403.083512,-403.122421,9
83777,OC1C2CCC3CC2C13,1.6694,79.91,-0.2496,0.0618,0.3115,0.186181,30.457,-387.070982,-387.063769,-387.062825,-387.10209,9
83778,OC1C2CCC3CN2C13,1.2215,76.73,-0.2099,0.0597,0.2696,0.174682,29.468,-403.104731,-403.097736,-403.096792,-403.135593,9
83779,OC1C2CCC3OC2C13,0.643,72.27,-0.2376,0.0563,0.294,0.162202,28.946,-422.994742,-422.987779,-422.986835,-423.025704,9
83780,OC1C2COC3CC2C13,2.1138,72.8,-0.2435,0.073,0.3165,0.162873,28.17,-422.994417,-422.987897,-422.986953,-423.024846,9
83781,OC1C2COC3CN2C13,1.4064,70.09,-0.2195,0.0569,0.2764,0.150234,28.08,-439.019524,-439.012713,-439.011769,-439.050326,9
83782,OC1C2OCC3CC2C13,1.5484,73.05,-0.2442,0.0727,0.3169,0.162455,28.591,-422.990553,-422.983771,-422.982827,-423.021275,9
83783,OC1C2OCC3OC2C13,0.6621,65.54,-0.2386,0.0581,0.2967,0.138373,26.997,-458.909925,-458.903422,-458.902478,-458.940488,9
83784,CC1C2C3NC3CCN12,1.8328,81.58,-0.2087,0.0648,0.2735,0.185716,31.821,-383.218376,-383.210495,-383.209551,-383.250372,9
83785,CC1C2C3OC3CCN12,0.9343,77.77,-0.2182,0.067,0.2852,0.172856,31.084,-403.1043,-403.096462,-403.095518,-403.136379,9
83786,CC1C2CCC3CC3C12,0.2293,87.88,-0.2346,0.0723,0.3068,0.20918,33.413,-351.137176,-351.129059,-351.128114,-351.169269,9
83787,CC1C2CCC3OC3C12,1.6996,81.16,-0.2495,0.079,0.3285,0.184944,31.677,-387.076451,-387.068647,-387.067702,-387.108322,9
83788,CC1C2COC3CC3C12,1.3197,81.23,-0.2356,0.0767,0.3123,0.185057,31.712,-387.060076,-387.052383,-387.051439,-387.09167,9
83789,CC1C2COC3CC3N12,1.5772,77.94,-0.2132,0.077,0.2902,0.17268,31.242,-403.088862,-403.081177,-403.080233,-403.120637,9
83790,CC1C2OCC3CC3C12,1.2752,81.36,-0.2323,0.0793,0.3116,0.184893,31.718,-387.062552,-387.054764,-387.05382,-387.094434,9
83791,CC1C2OCC3CN3C12,1.283,78.01,-0.2095,0.071,0.2804,0.17271,31.227,-403.082702,-403.074803,-403.073858,-403.114881,9
83792,CC1C2OCC3NC3C12,2.66,78.47,-0.2285,0.0682,0.2967,0.173305,30.922,-403.106091,-403.098408,-403.097464,-403.137896,9
83793,CC1C2OCC3OC3C12,2.3653,74.58,-0.247,0.078,0.3249,0.160497,30.155,-422.991425,-422.983827,-422.982883,-423.023205,9
83794,CN1C2CCC3NC3C12,2.2764,81.64,-0.2034,0.0687,0.2722,0.185626,31.7,-383.221316,-383.213495,-383.21255,-383.253201,9
83795,CN1C2CCC3OC3C12,1.8563,77.8,-0.215,0.0753,0.2904,0.172862,30.903,-403.106607,-403.09887,-403.097926,-403.138487,9
83796,CN1C2COC3CC3C12,1.1415,78.17,-0.2128,0.0836,0.2965,0.172879,30.981,-403.091932,-403.084301,-403.083356,-403.123484,9
83797,OC1C2CCC3CC3C12,1.2985,80.56,-0.2312,0.0755,0.3067,0.185795,31.863,-387.069947,-387.062308,-387.061364,-387.101497,9
83798,OC1C2CCC3CN3C12,2.3468,77.69,-0.2074,0.0596,0.2671,0.173652,31.164,-403.099408,-403.091805,-403.090861,-403.130932,9
83799,OC1C2CCC3OC3C12,3.0867,73.34,-0.2317,0.0725,0.3042,0.162043,29.705,-423.004454,-422.997312,-422.996368,-423.035648,9
83800,OC1C2CCN3CC3C12,2.5845,77.6,-0.2124,0.0661,0.2785,0.173853,31.043,-403.103359,-403.095852,-403.094908,-403.134812,9
83801,OC1C2COC3CC3C12,2.4699,73.42,-0.229,0.0731,0.3021,0.161937,29.764,-422.988491,-422.981399,-422.980455,-423.019519,9
83802,OC1C2OCC3CC3C12,2.2192,73.8,-0.2263,0.073,0.2993,0.161487,30.191,-422.987625,-422.980303,-422.979359,-423.019007,9
83803,OC1C2OCC3CN3C12,1.351,70.57,-0.2098,0.0543,0.2641,0.149453,29.689,-439.009963,-439.002546,-439.001602,-439.041492,9
83804,OC1C2OCC3NC3C12,4.208,70.7,-0.2171,0.0588,0.2759,0.150312,28.898,-439.033951,-439.026982,-439.026037,-439.064956,9
83805,OC1C2OCC3OC3C12,3.7757,66.91,-0.2299,0.0691,0.299,0.137324,28.476,-458.916336,-458.909317,-458.908373,-458.947438,9
83806,CC1=CCCC2C(O)C12,1.5638,84.15,-0.2233,0.0166,0.2399,0.183693,33.871,-387.094404,-387.085812,-387.084868,-387.127282,9
83807,CC1=CCOC2C(O)C12,1.9782,77.15,-0.2215,0.0134,0.2349,0.159566,32.198,-423.011125,-423.002864,-423.00192,-423.043723,9
83808,CC1C2CCC=C(C)C12,0.2214,91.53,-0.2189,0.0285,0.2474,0.207193,35.278,-351.169996,-351.161046,-351.160101,-351.203163,9
83809,CC1C2OCC=C(C)C12,1.3306,84.66,-0.2246,0.019,0.2436,0.182667,33.923,-387.087288,-387.078445,-387.077501,-387.1205,9
83810,CC12C=CCCC1C2O,1.654,83.82,-0.2261,0.0098,0.2359,0.183554,34.149,-387.09222,-387.083621,-387.082676,-387.12488,9
83811,CC12C=CCOC1C2O,2.1349,76.74,-0.2214,0.0084,0.2299,0.159274,32.582,-423.007778,-422.999476,-422.998532,-423.040145,9
83812,CC12N=COCC1C2O,2.5024,72.22,-0.2319,0.0094,0.2413,0.148133,31.598,-439.077286,-439.069154,-439.06821,-439.109438,9
83813,CC1C2CCC=CC12C,0.2145,91.24,-0.225,0.0241,0.2491,0.207029,35.533,-351.167401,-351.158439,-351.157495,-351.200383,9
83814,CC1C2CCC=CC12O,1.1832,83.71,-0.2292,0.0171,0.2463,0.183061,34.562,-387.090178,-387.081382,-387.080438,-387.123125,9
83815,CC1C2COC=NC12C,1.9526,79.51,-0.2283,0.0246,0.2529,0.171558,33.018,-403.155299,-403.146579,-403.145635,-403.188392,9
83816,CC1C2OCC=CC12C,1.2136,84.34,-0.2286,0.014,0.2426,0.182432,34.228,-387.084232,-387.075365,-387.074421,-387.117265,9
83817,CC1C2OCC=CC12O,1.8316,76.92,-0.2285,0.0022,0.2307,0.158885,32.966,-423.00734,-422.998859,-422.997915,-423.039956,9
83818,OC1C2CCC=CC12O,2.7817,76.36,-0.2346,-0.0005,0.2341,0.159844,33.032,-423.015164,-423.00685,-423.005905,-423.047551,9
83819,OC1C2OCC=CC12O,1.4309,69.23,-0.2246,0.0021,0.2267,0.135511,31.487,-458.928703,-458.92066,-458.919716,-458.960852,9
83820,CC1C2CC=CCOC12,0.9133,83.84,-0.2321,0.0243,0.2565,0.183932,32.73,-387.075991,-387.067661,-387.066717,-387.108674,9
83821,CC1C2CCC=CCC12,0.3031,90.59,-0.2303,0.0304,0.2607,0.208264,34.293,-351.156688,-351.148124,-351.14718,-351.18945,9
83822,CC1C2CCN=COC12,2.1328,79.69,-0.2345,0.0249,0.2594,0.172612,31.77,-403.139677,-403.131439,-403.130494,-403.172429,9
83823,CC1C2COC=NCC12,2.5479,78.87,-0.2347,0.0259,0.2606,0.173378,31.579,-403.138427,-403.130307,-403.129363,-403.170887,9
83824,CN1C2COC=NCC12,1.8426,75.61,-0.2263,0.0187,0.245,0.161364,30.743,-419.167408,-419.159426,-419.158481,-419.199741,9
83825,OC1C2CC=CCOC12,2.1276,76.19,-0.2319,0.0206,0.2525,0.16078,31.066,-423.00032,-422.992507,-422.991563,-423.032484,9
83826,OC1C2CCC=CCC12,1.1877,83.29,-0.2279,0.0317,0.2596,0.184909,32.814,-387.081558,-387.073409,-387.072465,-387.113881,9
83827,OC1C2CCN=COC12,1.5976,72.22,-0.2395,0.0162,0.2557,0.1492,30.277,-439.062769,-439.054994,-439.05405,-439.094985,9
83828,OC1C2COC=NCC12,3.4501,71.65,-0.234,0.0292,0.2632,0.149983,30.114,-439.062803,-439.055084,-439.05414,-439.094865,9
83829,CC1C2CCCC(=O)C12,3.313,82.48,-0.2296,-0.0091,0.2205,0.184272,32.903,-387.118595,-387.110189,-387.109245,-387.151525,9
83830,CC1C2CCCC(=O)N12,3.6505,79.06,-0.2359,0.0117,0.2476,0.172584,31.952,-403.172151,-403.163875,-403.162931,-403.204949,9
83831,CC1C2CCNC(=O)C12,3.7201,78.87,-0.2336,0.0238,0.2575,0.173804,32.016,-403.186347,-403.178153,-403.177208,-403.219004,9
83832,CC1C2CCNC(=O)N12,4.4688,75.61,-0.2387,0.0498,0.2885,0.161731,31.395,-419.234725,-419.226562,-419.225618,-419.267336,9
83833,CC1C2CCOC(=N)C12,3.2104,80.24,-0.2479,0.0213,0.2692,0.173178,31.889,-403.158969,-403.150782,-403.149838,-403.191747,9
83834,CC1C2CCOC(=O)C12,4.4426,74.94,-0.2547,0.0073,0.2619,0.160961,30.979,-423.060067,-423.052034,-423.05109,-423.092692,9
83835,CC1C2CCOC(=O)N12,5.115,71.83,-0.2555,0.0324,0.2879,0.149183,29.994,-439.108118,-439.100279,-439.099335,-439.140431,9
83836,CC1C2CNCC(=O)C12,3.0032,78.69,-0.2104,-0.015,0.1954,0.173138,32.232,-403.153519,-403.145243,-403.144299,-403.186318,9
83837,CC1C2CNCC(=O)N12,3.45,75.4,-0.2187,0.0056,0.2242,0.161442,31.289,-419.206723,-419.198595,-419.197651,-419.239326,9
83838,CC1C2COCC(=O)C12,3.2138,75.18,-0.2296,-0.0211,0.2085,0.16011,31.363,-423.030901,-423.022733,-423.021789,-423.06368,9
83839,CC1C2COCC(=O)N12,3.6043,72.18,-0.238,-0.0044,0.2336,0.148677,30.253,-439.083956,-439.076022,-439.075078,-439.116313,9
83840,CC1C2N1CCCC2=O,2.8607,79.35,-0.2252,-0.0211,0.2041,0.172188,32.134,-403.151532,-403.143297,-403.142353,-403.184198,9
83841,CC1C2N1CCNC2=O,3.2703,76.89,-0.2301,0.0189,0.249,0.161195,31.599,-419.224618,-419.216333,-419.215389,-419.257576,9
83842,CC1C2N1CCOC2=N,2.5441,76.9,-0.2308,0.013,0.2438,0.161115,31.079,-419.192334,-419.184302,-419.183358,-419.225,9
83843,CC1C2N1CCOC2=O,3.3624,71.64,-0.238,-0.0014,0.2366,0.148858,30.194,-439.093389,-439.085489,-439.084545,-439.125922,9
83844,CC1C2OCCC(=O)C12,2.06,75.99,-0.2376,-0.0179,0.2197,0.159959,31.404,-423.03692,-423.028751,-423.027807,-423.069714,9
83845,CC1C2OCOC(=N)C12,2.041,73.11,-0.2563,0.0121,0.2684,0.149116,30.234,-439.082777,-439.07486,-439.073916,-439.115367,9
83846,CC1C2OCOC(=O)C12,3.5101,67.95,-0.2648,-0.003,0.2618,0.136852,29.351,-458.983499,-458.975719,-458.974775,-459.015968,9
83847,CN1C2CCCC(=O)C12,3.3692,79.63,-0.2315,-0.0219,0.2096,0.172283,32.062,-403.148116,-403.139826,-403.138881,-403.180971,9
83848,CN1C2CCNC(=O)C12,4.1706,75.76,-0.2321,0.0106,0.2426,0.161798,31.221,-419.215876,-419.207765,-419.206821,-419.248501,9
83849,CN1C2CCOC(=N)C12,3.4538,77.25,-0.233,0.0078,0.2409,0.161298,31.018,-419.189432,-419.181396,-419.180452,-419.221982,9
83850,CN1C2CCOC(=O)C12,4.2282,71.89,-0.2433,-0.007,0.2363,0.14903,30.14,-439.088888,-439.080978,-439.080033,-439.121391,9
83851,CN1C2CNCC(=O)C12,2.5635,75.67,-0.2186,-0.0283,0.1903,0.161081,31.444,-419.18224,-419.174054,-419.17311,-419.215005,9
83852,CN1C2COCC(=O)C12,2.6866,72.19,-0.2402,-0.0343,0.2059,0.148004,30.595,-439.059128,-439.051038,-439.050094,-439.091882,9
83853,OC1C2CCCC(=O)C12,2.4763,75.33,-0.2312,-0.0087,0.2225,0.161023,31.373,-423.045144,-423.037178,-423.036234,-423.077566,9
83854,OC1C2CCNC(=O)C12,3.757,71.63,-0.2407,0.0071,0.2479,0.150618,30.192,-439.109306,-439.101655,-439.100711,-439.141386,9
83855,OC1C2CCOC(=N)C12,3.2098,73.05,-0.245,0.009,0.254,0.149773,30.379,-439.081672,-439.073967,-439.073023,-439.113819,9
83856,OC1C2CCOC(=O)C12,4.2501,67.86,-0.2548,-0.0067,0.2481,0.13745,29.535,-458.981836,-458.974219,-458.973275,-459.014017,9
83857,OC1C2CNCC(=O)C12,2.5384,71.63,-0.2103,-0.0151,0.1952,0.149798,30.735,-439.07985,-439.071986,-439.071042,-439.112243,9
83858,OC1C2COCC(=O)C12,2.8112,68.03,-0.2303,-0.0215,0.2088,0.136821,29.856,-458.956759,-458.949014,-458.94807,-458.989118,9
83859,OC1C2NCCC(=O)C12,4.614,72.21,-0.229,-0.0128,0.2162,0.149715,30.265,-439.084634,-439.077024,-439.07608,-439.116722,9
83860,OC1C2OCCC(=O)C12,3.0492,68.67,-0.2397,-0.0193,0.2204,0.136787,29.66,-458.961116,-458.953542,-458.952598,-458.993184,9
83861,OC1C2OCOC(=N)C12,3.2703,66.13,-0.246,0.0065,0.2526,0.125666,28.709,-475.003855,-474.996446,-474.995502,-475.035837,9
83862,OC1C2OCOC(=O)C12,4.3506,61.0,-0.2607,-0.0092,0.2515,0.113405,27.812,-494.904534,-494.897251,-494.896307,-494.936462,9
83863,CC1C2C(C)OCCN12,0.4763,81.8,-0.2129,0.0842,0.2971,0.195523,34.086,-404.326961,-404.318357,-404.317413,-404.359566,9
83864,CC1C2C(O)CCCN12,2.1103,81.63,-0.2101,0.0671,0.2772,0.195688,34.62,-404.32633,-404.317472,-404.316528,-404.359512,9
83865,CC1C2CCCC(C)C12,0.1161,91.75,-0.2539,0.0738,0.3277,0.231523,36.475,-352.367525,-352.358475,-352.35753,-352.40056,9
83866,CC1C2CCCC(O)C12,1.3478,84.78,-0.2516,0.0708,0.3224,0.207864,35.293,-388.292757,-388.283839,-388.282895,-388.32597,9
83867,CC1C2CCOC(C)C12,1.1776,85.05,-0.2409,0.0773,0.3182,0.207382,34.945,-388.293205,-388.284406,-388.283462,-388.326029,9
83868,CC1C2COCC(C)C12,1.3586,84.55,-0.2421,0.0697,0.3118,0.207633,34.892,-388.28369,-388.274837,-388.273893,-388.31667,9
83869,CC1C2COCC(C)N12,1.5754,81.83,-0.2112,0.0772,0.2883,0.195372,34.272,-404.318994,-404.310269,-404.309325,-404.35183,9
83870,CC1C2COCC(O)C12,0.3141,77.6,-0.2408,0.0643,0.3052,0.184124,33.653,-424.207592,-424.198958,-424.198014,-424.240514,9
83871,CC1C2OCCC(C)C12,1.314,85.13,-0.2366,0.0761,0.3127,0.207159,35.045,-388.286977,-388.278065,-388.277121,-388.320081,9
83872,CC1C2OCCC(O)C12,1.9128,78.15,-0.2414,0.0708,0.3122,0.183599,33.777,-424.211572,-424.202877,-424.201933,-424.244702,9
83873,CC1C2OCCN(C)C12,1.0266,82.35,-0.1938,0.0783,0.2721,0.195056,34.282,-404.31848,-404.309555,-404.308611,-404.351725,9
83874,CC1C2OCOC(C)C12,1.7445,77.99,-0.2454,0.0788,0.3242,0.183567,33.22,-424.217453,-424.208973,-424.208028,-424.250046,9
83875,CC1CCCC2C(O)C12,1.379,84.7,-0.2463,0.0672,0.3135,0.207828,35.18,-388.295165,-388.286383,-388.285439,-388.327988,9
83876,CC1CCOC2C(O)C12,1.892,77.44,-0.2323,0.0748,0.3071,0.184091,33.258,-424.213827,-424.205516,-424.204572,-424.246255,9
83877,CC1COCC2C(O)C12,1.9009,77.56,-0.2394,0.0622,0.3016,0.184084,33.518,-424.211325,-424.202827,-424.201882,-424.243921,9
83878,CC1COCC2C1N2C,1.1494,81.96,-0.2177,0.0856,0.3033,0.195561,34.035,-404.322672,-404.313969,-404.313025,-404.355508,9
83879,CC1OCCC2C(O)C12,2.3329,77.49,-0.2287,0.0721,0.3008,0.18452,32.937,-424.220284,-424.212129,-424.211184,-424.25248,9
83880,CC1OCCC2C1N2C,1.1536,81.56,-0.2176,0.0822,0.2997,0.195576,34.131,-404.323894,-404.315202,-404.314258,-404.356722,9
83881,CC1OCOC2C(O)C12,2.4155,70.51,-0.234,0.0736,0.3076,0.159915,31.841,-460.142228,-460.134091,-460.133147,-460.174552,9
83882,CN1C2CCCC(O)C12,2.5683,81.73,-0.2123,0.0677,0.28,0.195779,34.499,-404.325436,-404.316576,-404.315632,-404.358758,9
83883,CN1C2COCC(O)C12,1.6067,74.37,-0.2243,0.0672,0.2916,0.17231,32.555,-440.243657,-440.235326,-440.234382,-440.276246,9
83884,CN1CCOC2C(O)C12,3.136,75.22,-0.2111,0.0703,0.2814,0.17217,32.238,-440.241044,-440.232827,-440.231883,-440.27355,9
83885,OC1C2CCCC(O)C12,3.0279,76.99,-0.2452,0.0578,0.3029,0.184831,33.635,-424.222621,-424.214241,-424.213297,-424.255111,9
83886,OC1C2COCC(O)C12,3.3093,69.85,-0.2371,0.0515,0.2886,0.161121,31.891,-460.137848,-460.129801,-460.128857,-460.170054,9
83887,OC1C2OCCC(O)C12,2.0911,69.76,-0.2481,0.0685,0.3165,0.160966,31.643,-460.140828,-460.132938,-460.131994,-460.172954,9
83888,CC1C2CCCC12C#C,1.0613,89.59,-0.2303,0.0549,0.2851,0.182651,35.058,-349.930035,-349.920885,-349.91994,-349.963786,9
83889,CC1C2CCCC12C#N,4.6071,83.71,-0.2699,0.036,0.306,0.172664,32.768,-366.039252,-366.030523,-366.029579,-366.072733,9
83890,CC1C2CCNC12C#N,3.8859,81.01,-0.2299,0.0243,0.2542,0.161117,32.139,-382.075282,-382.06689,-382.065945,-382.108093,9
83891,CC1C2CCOC12C#C,1.8181,82.78,-0.2287,0.0383,0.267,0.158391,33.395,-385.846765,-385.838038,-385.837093,-385.879908,9
83892,CC1C2CCOC12C#N,4.9334,76.99,-0.2599,0.0184,0.2783,0.148265,31.202,-401.953564,-401.945214,-401.94427,-401.986542,9
83893,CC1C2COCC12C#C,1.0847,82.68,-0.2404,0.0446,0.285,0.158995,33.192,-385.851895,-385.843291,-385.842347,-385.884695,9
83894,CC1C2COCC12C#N,3.5092,76.98,-0.2689,0.0246,0.2935,0.148912,30.953,-401.959404,-401.951197,-401.950253,-401.992009,9
83895,CC1C2OCCC12C#C,0.8066,82.38,-0.2348,0.0472,0.282,0.158417,33.46,-385.847523,-385.838744,-385.8378,-385.880752,9
83896,CC1C2OCCC12C#N,3.5112,76.76,-0.2619,0.0272,0.2891,0.148395,31.174,-401.955478,-401.947116,-401.946172,-401.988482,9
83897,CC1C2OCOC12C#C,0.8503,75.43,-0.2382,0.027,0.2652,0.134304,31.764,-421.766694,-421.758215,-421.757271,-421.799723,9
83898,CC1C2OCOC12C#N,3.4243,69.89,-0.2698,0.0057,0.2755,0.124101,29.616,-437.871714,-437.863606,-437.862662,-437.904575,9
83899,CC1N2CCCC12C#C,1.9132,85.87,-0.2235,0.0418,0.2653,0.170835,34.156,-365.965147,-365.956242,-365.955298,-365.998467,9
83900,CC1N2CCCC12C#N,5.1915,80.06,-0.2471,0.0217,0.2688,0.160704,31.977,-382.072659,-382.064138,-382.063194,-382.105775,9
83901,CN1C2CCCC12C#C,1.7616,86.22,-0.2245,0.0451,0.2696,0.170561,34.185,-365.961364,-365.95239,-365.951446,-365.994831,9
83902,CN1C2CCCC12C#N,5.1742,80.39,-0.2457,0.0251,0.2709,0.160486,32.003,-382.069218,-382.060649,-382.059705,-382.102412,9
83903,CN1C2CNCC12C#N,4.9281,77.42,-0.236,0.0221,0.2581,0.149098,31.327,-398.107857,-398.099544,-398.0986,-398.140533,9
83904,CN1C2COCC12C#C,0.5545,79.37,-0.2299,0.0342,0.2641,0.146842,32.345,-401.881807,-401.873317,-401.872373,-401.914557,9
83905,CN1C2COCC12C#N,3.8437,73.71,-0.2499,0.0131,0.263,0.136615,30.241,-417.987847,-417.979717,-417.978773,-418.020425,9
83906,NC1C2CCNC12C#N,3.2236,78.01,-0.224,0.0214,0.2454,0.150594,31.418,-398.120631,-398.112519,-398.111575,-398.153097,9
83907,NC1C2CCOC12C#N,4.0364,74.0,-0.2382,0.0141,0.2522,0.137775,30.546,-417.997354,-417.989309,-417.988365,-418.029873,9
83908,NC1C2OCCC12C#N,3.9605,73.5,-0.2453,0.0315,0.2768,0.137385,30.915,-417.999844,-417.991449,-417.990504,-418.033244,9
83909,NC1C2OCOC12C#N,3.2069,66.95,-0.2453,0.0025,0.2478,0.113473,29.09,-453.91479,-453.906972,-453.906028,-453.947139,9
83910,OC1C2CCCC12C#C,1.8314,82.22,-0.2341,0.0512,0.2853,0.159318,33.639,-385.855442,-385.84682,-385.845876,-385.888226,9
83911,OC1C2CCCC12C#N,4.9425,76.53,-0.2693,0.0326,0.3019,0.149214,31.405,-401.963974,-401.955734,-401.95479,-401.996592,9
83912,OC1C2CCNC12C#N,3.6687,73.48,-0.246,0.0125,0.2585,0.138109,30.028,-418.002159,-417.994437,-417.993493,-418.034319,9
83913,OC1C2CCOC12C#C,1.8819,75.14,-0.2366,0.0257,0.2623,0.135394,31.573,-421.771623,-421.763543,-421.762599,-421.804001,9
83914,OC1C2CCOC12C#N,4.2162,69.54,-0.2662,0.0048,0.271,0.125148,29.466,-437.877016,-437.869286,-437.868342,-437.909243,9
83915,OC1C2COCC12C#C,1.7693,75.11,-0.2346,0.0399,0.2746,0.136025,31.284,-421.776717,-421.768753,-421.767809,-421.808889,9
83916,OC1C2COCC12C#N,3.5836,69.59,-0.2639,0.0195,0.2834,0.125906,29.049,-437.88335,-437.875784,-437.87484,-437.915325,9
83917,OC1C2OCCC12C#C,1.4318,74.88,-0.2328,0.0426,0.2754,0.135593,31.54,-421.772179,-421.764118,-421.763174,-421.804521,9
83918,OC1C2OCCC12C#N,3.7447,69.42,-0.2639,0.0222,0.2862,0.125489,29.292,-437.879305,-437.871642,-437.870698,-437.911451,9
83919,OC1C2OCOC12C#C,1.7888,68.0,-0.2428,0.0137,0.2565,0.110985,30.234,-457.686544,-457.678583,-457.677638,-457.718905,9
83920,OC1C2OCOC12C#N,3.8356,62.76,-0.263,-0.0046,0.2584,0.100776,28.059,-473.790682,-473.783129,-473.782185,-473.822809,9
83921,CC1C2CCCC12C=O,3.2442,83.73,-0.2419,-0.0111,0.2308,0.183233,33.459,-387.113304,-387.104418,-387.103474,-387.146887,9
83922,CC1C2CCOC12C=O,4.1217,77.22,-0.2396,-0.0159,0.2237,0.158865,31.902,-423.028108,-423.019541,-423.018597,-423.061413,9
83923,CC1C2COCC12C=O,3.0803,76.86,-0.2477,-0.0221,0.2255,0.15944,31.693,-423.033562,-423.025117,-423.024173,-423.066522,9
83924,CC1C2OCCC12C=O,2.0055,76.8,-0.2468,-0.0197,0.2271,0.158944,31.887,-423.030667,-423.02208,-423.021136,-423.064012,9
83925,CC1C2OCOC12C=O,2.8629,70.08,-0.2506,-0.0264,0.2242,0.134555,30.397,-458.94706,-458.93866,-458.937716,-458.980407,9
83926,CC1N2CCCC12C=O,3.2665,79.72,-0.2336,-0.0215,0.2122,0.171221,32.756,-403.14818,-403.139413,-403.138469,-403.181695,9
83927,CN1C2CCCC12C=O,3.2882,80.13,-0.2315,-0.0201,0.2114,0.171035,32.779,-403.145422,-403.136613,-403.135669,-403.17897,9
83928,CN1C2COCC12C=O,2.5697,73.31,-0.2353,-0.0314,0.2039,0.147329,30.971,-439.064359,-439.056002,-439.055057,-439.097265,9
83929,OC1C2CCCC12C=O,4.0313,76.43,-0.2446,-0.0159,0.2287,0.159649,32.169,-423.037137,-423.028657,-423.027713,-423.070111,9
83930,OC1C2CCOC12C=O,3.1909,69.66,-0.245,-0.0238,0.2212,0.135708,30.159,-458.952053,-458.94408,-458.943136,-458.984683,9
83931,OC1C2COCC12C=O,2.7331,69.48,-0.2481,-0.0268,0.2213,0.136326,29.854,-458.95751,-458.949656,-458.948712,-458.989917,9
83932,OC1C2OCCC12C=O,2.1004,69.48,-0.2482,-0.024,0.2242,0.135951,30.085,-458.953821,-458.945891,-458.944947,-458.986349,9
83933,OC1C2OCOC12C=O,1.9233,62.68,-0.2492,-0.0336,0.2156,0.111242,28.884,-494.86591,-494.858034,-494.85709,-494.89853,9
83934,CC1C2CCCC1C2=O,3.0251,81.33,-0.2282,-0.006,0.2222,0.184807,32.198,-387.112743,-387.104665,-387.103721,-387.144976,9
83935,CC1C2CCOC1C2=O,2.716,74.79,-0.2334,-0.0225,0.2108,0.160423,30.855,-423.026472,-423.018571,-423.017627,-423.058602,9
83936,CC1C2COCC1C2=O,3.2142,74.78,-0.2382,-0.0133,0.2249,0.16046,30.7,-423.027935,-423.019997,-423.019053,-423.060304,9
83937,CC1C2OCOC1C2=O,1.7593,68.05,-0.2426,-0.0385,0.2041,0.136279,29.345,-458.944766,-458.937117,-458.936173,-458.976748,9
83938,CN1C2CCCC1C2=O,2.1253,79.32,-0.2329,-0.0061,0.2267,0.172528,31.605,-403.148439,-403.140391,-403.139447,-403.180716,9
83939,CN1C2COCC1C2=O,2.4313,72.54,-0.241,-0.0118,0.2292,0.148387,30.035,-439.062867,-439.055074,-439.05413,-439.094961,9
83940,OC1C2CCCC1C2=O,2.6512,73.86,-0.2336,-0.0186,0.2149,0.161324,30.95,-423.038762,-423.030972,-423.030028,-423.070709,9
83941,OC1C2CCOC1C2=O,1.8375,67.21,-0.2418,-0.0376,0.2042,0.137442,29.039,-458.95408,-458.946788,-458.945844,-458.985569,9
83942,OC1C2COCC1C2=O,3.4728,67.65,-0.2401,-0.0205,0.2195,0.137123,29.35,-458.954782,-458.947259,-458.946315,-458.986529,9
83943,OC1C2OCOC1C2=O,0.9948,60.41,-0.2443,-0.0555,0.1888,0.112558,28.157,-494.868701,-494.86121,-494.860266,-494.900925,9
83944,CC1C2CCCC1C2C,0.0519,91.34,-0.2647,0.0803,0.345,0.231923,35.739,-352.365754,-352.35695,-352.356006,-352.398426,9
83945,CC1C2CCCC1C2O,1.3448,84.03,-0.2483,0.0781,0.3265,0.208357,34.535,-388.290729,-388.282197,-388.281253,-388.32316,9
83946,CC1C2CCOC1C2C,1.3936,84.49,-0.2309,0.0856,0.3166,0.207516,34.444,-388.284352,-388.275717,-388.274773,-388.316905,9
83947,CC1C2CCOC1C2O,0.6661,77.17,-0.2296,0.0726,0.3021,0.184019,33.199,-424.208293,-424.199936,-424.198992,-424.240612,9
83948,CC1C2COCC1C2C,1.4788,84.81,-0.2396,0.0822,0.3218,0.207294,34.324,-388.284631,-388.275875,-388.274931,-388.317737,9
83949,CC1C2COCC1C2O,1.3411,77.53,-0.2412,0.0775,0.3187,0.183744,33.11,-424.209024,-424.200521,-424.199577,-424.242027,9
83950,CC1C2COCC1N2C,0.5803,81.29,-0.2075,0.0797,0.2872,0.19571,33.395,-404.319628,-404.311108,-404.310163,-404.352252,9
83951,CC1C2OCCN1C2C,0.2496,81.16,-0.2054,0.0847,0.2901,0.195795,33.669,-404.313723,-404.305248,-404.304304,-404.346124,9
83952,CC1C2OCOC1C2C,1.6282,77.42,-0.2384,0.0886,0.327,0.183292,33.055,-424.206599,-424.198104,-424.19716,-424.239219,9
83953,CC1C2OCOC1C2O,1.6828,70.14,-0.2378,0.0617,0.2995,0.159779,31.834,-460.129043,-460.120854,-460.11991,-460.161314,9
83954,CN1C2COCC1C2O,1.7382,75.03,-0.2026,0.0726,0.2752,0.171824,32.42,-440.239858,-440.231622,-440.230678,-440.272026,9
83955,OC1C2CCCC1C2O,2.5111,76.53,-0.2496,0.0611,0.3106,0.184884,33.329,-424.219104,-424.21087,-424.209926,-424.251211,9
83956,OC1C2CCOC1C2O,2.3746,69.64,-0.2423,0.0622,0.3045,0.161192,31.366,-460.13793,-460.130197,-460.129252,-460.169583,9
83957,OC1C2COCC1C2O,2.4852,70.34,-0.2408,0.0658,0.3066,0.160591,31.804,-460.137027,-460.128972,-460.128028,-460.169088,9
83958,OC1C2OCOC1C2O,2.6706,62.64,-0.2407,0.0513,0.2921,0.136431,30.48,-496.055959,-496.048071,-496.047127,-496.088085,9
83959,CC1C2CCCC1C=C2,0.128,88.21,-0.231,0.0242,0.2551,0.209968,32.536,-351.181781,-351.174132,-351.173188,-351.213127,9
83960,CC1C2CCOC1C=C2,1.3973,81.16,-0.2386,0.0078,0.2464,0.1859,31.055,-387.100879,-387.093443,-387.092498,-387.132121,9
83961,CC1C2COCC1C=C2,1.2663,81.49,-0.2302,0.0202,0.2504,0.185702,31.034,-387.096978,-387.089506,-387.088562,-387.128289,9
83962,CC1C2OCOC1C=C2,1.7021,73.83,-0.2535,-0.0092,0.2443,0.161841,29.553,-423.024441,-423.017186,-423.016241,-423.055686,9
83963,CN1C2COCC1C=C2,1.353,78.51,-0.2165,0.0135,0.23,0.173769,30.204,-403.133684,-403.126358,-403.125414,-403.16485,9
83964,OC1C2CCCC1C=C2,1.6434,80.98,-0.2384,0.0173,0.2557,0.186644,31.224,-387.110319,-387.102985,-387.10204,-387.141384,9
83965,OC1C2CCOC1C=C2,2.0211,73.92,-0.2436,-0.0016,0.2419,0.163025,29.239,-423.031898,-423.025026,-423.024081,-423.062598,9
83966,OC1C2COCC1C=C2,2.1583,74.53,-0.2288,0.0172,0.246,0.162313,29.752,-423.026352,-423.019168,-423.018224,-423.057376,9
83967,OC1C2OCOC1C=C2,2.4152,66.69,-0.2432,-0.0186,0.2246,0.138675,28.136,-458.953637,-458.946739,-458.945794,-458.984546,9
83968,CC1C2CCCC2C1=O,2.7113,81.36,-0.2313,-0.0167,0.2146,0.183845,32.462,-387.123523,-387.115168,-387.114223,-387.156488,9
83969,CC1C2CCCN2C1=O,3.5373,78.38,-0.2362,0.0154,0.2516,0.173385,31.14,-403.185863,-403.177756,-403.176812,-403.218574,9
83970,CC1C2CCOC2C1=O,3.4385,74.15,-0.2259,-0.0299,0.1961,0.160003,30.861,-423.038563,-423.030436,-423.029491,-423.071538,9
83971,CC1C2COCC2C1=O,3.0659,74.64,-0.2363,-0.0235,0.2128,0.160179,30.611,-423.042269,-423.034263,-423.033318,-423.075055,9
83972,CC1C2OCCC2C1=O,1.7401,74.53,-0.2366,-0.0251,0.2115,0.159769,30.95,-423.044623,-423.036404,-423.03546,-423.077638,9
83973,CC1C2OCOC2C1=O,2.2079,67.29,-0.2356,-0.0409,0.1947,0.135831,29.336,-458.96254,-458.954566,-458.953621,-458.995458,9
83974,CC1N2CCCC2C1=O,2.115,78.25,-0.2208,-0.022,0.1988,0.172152,31.642,-403.157004,-403.148813,-403.147868,-403.189831,9
83975,CN1C2CCCC2C1=O,3.6611,79.57,-0.2373,0.0384,0.2757,0.173108,31.329,-403.196036,-403.187697,-403.186753,-403.229176,9
83976,CN1C2CCOC2C1=O,4.4962,72.54,-0.2332,0.0225,0.2557,0.149147,29.765,-439.110809,-439.102728,-439.101784,-439.143767,9
83977,CN1C2COCC2C1=O,3.7875,72.89,-0.2432,0.0316,0.2747,0.149179,29.585,-439.112226,-439.10416,-439.103216,-439.145208,9
83978,OC1C2CCCC2C1=O,2.2184,74.5,-0.2471,-0.0289,0.2182,0.160365,31.15,-423.044421,-423.036269,-423.035325,-423.07733,9
83979,OC1C2CCCN2C1=O,2.3755,71.29,-0.2414,0.0016,0.2429,0.149839,29.857,-439.108054,-439.100131,-439.099187,-439.140801,9
83980,OC1C2CCOC2C1=O,1.993,66.94,-0.2382,-0.0439,0.1943,0.136534,29.512,-458.961211,-458.953354,-458.95241,-458.993917,9
83981,OC1C2COCC2C1=O,1.8549,67.32,-0.2556,-0.0398,0.2158,0.136336,29.563,-458.959954,-458.951923,-458.950979,-458.992997,9
83982,OC1C2OCCC2C1=O,3.3262,67.16,-0.2315,-0.0358,0.1957,0.136542,29.363,-458.965714,-458.957924,-458.95698,-458.998474,9
83983,OC1C2OCOC2C1=O,2.509,60.09,-0.2328,-0.0517,0.1811,0.112413,27.918,-494.88164,-494.874017,-494.873073,-494.914341,9
83984,CC1C2CCCC=CC12,0.347,91.51,-0.2247,0.0252,0.25,0.208597,34.128,-351.156418,-351.147863,-351.146919,-351.189281,9
83985,CC1C2CCOC=NC12,2.1132,80.1,-0.2225,0.0269,0.2493,0.172935,31.676,-403.141998,-403.133747,-403.132803,-403.17504,9
83986,CC1C2COCC=CC12,1.1009,84.86,-0.2294,0.0169,0.2463,0.184419,32.536,-387.077255,-387.068949,-387.068004,-387.109925,9
83987,CC1C2OCCC=CC12,1.0656,84.15,-0.233,0.0162,0.2491,0.183923,32.756,-387.077233,-387.068922,-387.067978,-387.10974,9
83988,CC1C2OCOC=NC12,1.444,72.89,-0.232,0.0157,0.2477,0.149108,29.923,-439.067685,-439.059783,-439.058839,-439.100259,9
83989,CN1C2COCC=CC12,1.5645,81.25,-0.2124,0.0017,0.2141,0.172375,31.783,-403.107666,-403.09945,-403.098506,-403.140296,9
83990,OC1C2CCCC=CC12,1.3925,84.24,-0.2277,0.012,0.2397,0.185077,32.743,-387.082551,-387.074356,-387.073412,-387.115015,9
83991,OC1C2CCOC=NC12,1.824,72.74,-0.2306,0.0161,0.2467,0.149653,30.12,-439.067778,-439.060016,-439.059072,-439.100089,9
83992,OC1C2COCC=CC12,2.4228,77.53,-0.2177,0.0126,0.2303,0.161415,30.662,-423.00432,-422.996668,-422.995723,-423.036274,9
83993,OC1C2OCCC=CC12,2.5255,76.36,-0.2281,0.0117,0.2397,0.160716,31.166,-423.000572,-422.992769,-422.991824,-423.032537,9
83994,OC1C2OCOC=NC12,2.7512,65.69,-0.2327,0.008,0.2407,0.125841,28.276,-474.98891,-474.981615,-474.980671,-475.020697,9
83995,CC12CCCCC1C2O,1.2517,84.76,-0.238,0.0671,0.3052,0.207357,35.712,-388.297408,-388.288454,-388.28751,-388.330272,9
83996,CC12CCCOC1C2O,1.887,77.72,-0.2296,0.0812,0.3108,0.183577,33.833,-424.215983,-424.207488,-424.206543,-424.248435,9
83997,CC12CCOCC1C2O,2.3805,77.65,-0.2262,0.0777,0.3038,0.184156,33.384,-424.218428,-424.210108,-424.209164,-424.250691,9
83998,CC12COCCC1C2O,2.4026,77.68,-0.2265,0.078,0.3045,0.184183,33.41,-424.218866,-424.210523,-424.209578,-424.251156,9
83999,CC12COCOC1C2O,2.5694,70.52,-0.2314,0.082,0.3133,0.159411,32.448,-460.140071,-460.131626,-460.130682,-460.172668,9
84000,CC12OCCCC1C2O,2.3248,77.57,-0.2309,0.0705,0.3015,0.183335,33.942,-424.216867,-424.208204,-424.20726,-424.249823,9
84001,CC12OCCOC1C2O,1.9348,71.06,-0.2162,0.0662,0.2824,0.159031,32.597,-460.128702,-460.120349,-460.119405,-460.16111,9
84002,CC12OCOCC1C2O,2.6178,70.69,-0.2319,0.0747,0.3066,0.15936,32.455,-460.144111,-460.135695,-460.134751,-460.176674,9
84003,CC1C2CCCCC12C,0.1005,92.12,-0.2469,0.0801,0.327,0.230809,37.047,-352.370559,-352.361225,-352.360281,-352.403975,9
84004,CC1C2CCCCC12O,1.324,84.81,-0.2381,0.0794,0.3175,0.207257,35.891,-388.296092,-388.287088,-388.286144,-388.329114,9
84005,CC1C2CCCOC12C,1.1863,85.23,-0.2384,0.0778,0.3163,0.206497,35.656,-388.29113,-388.281949,-388.281004,-388.324532,9
84006,CC1C2CCOCC12C,1.2351,85.26,-0.241,0.082,0.323,0.20712,35.306,-388.292267,-388.283322,-388.282378,-388.325151,9
84007,CC1C2CCOCC12O,0.7146,77.87,-0.2361,0.076,0.3121,0.183435,34.224,-424.216165,-424.207513,-424.206569,-424.248757,9
84008,CC1C2COCCC12C,1.3266,85.06,-0.2435,0.0775,0.321,0.207019,35.367,-388.28687,-388.277824,-388.27688,-388.32006,9
84009,CC1C2COCCC12O,2.3122,77.8,-0.2413,0.0747,0.316,0.183304,34.275,-424.211666,-424.202898,-424.201954,-424.24458,9
84010,CC1C2COCOC12C,1.4138,78.01,-0.2315,0.0755,0.3071,0.182686,33.972,-424.211365,-424.202443,-424.201498,-424.244736,9
84011,CC1C2OCCCC12C,1.3436,85.24,-0.2351,0.0823,0.3175,0.20671,35.497,-388.289788,-388.280695,-388.279751,-388.323078,9
84012,CC1C2OCCCC12O,1.8499,77.98,-0.2369,0.0738,0.3107,0.182912,34.397,-424.214364,-424.205551,-424.204607,-424.247404,9
84013,CC1C2OCCOC12C,0.7606,78.56,-0.2228,0.0788,0.3016,0.181962,34.285,-424.206607,-424.197498,-424.196554,-424.240494,9
84014,CC1C2OCOCC12C,1.8034,78.07,-0.2449,0.0842,0.3291,0.183125,33.702,-424.216347,-424.207631,-424.206687,-424.249146,9
84015,CC1C2OCOCC12O,1.6264,70.86,-0.2438,0.0678,0.3116,0.159292,32.595,-460.139245,-460.130825,-460.129881,-460.171765,9
84016,CC1N2CCOCC12C,0.3001,82.04,-0.2134,0.0884,0.3018,0.194992,34.631,-404.32824,-404.319431,-404.318487,-404.360985,9
84017,CN1C2CCOCC12C,1.1438,82.09,-0.2156,0.085,0.3005,0.195044,34.621,-404.327291,-404.318431,-404.317487,-404.360106,9
84018,CN1C2COCCC12C,1.1543,82.13,-0.2165,0.0857,0.3022,0.195083,34.503,-404.327403,-404.31863,-404.317686,-404.360085,9
84019,OC1C2CCCCC12O,1.0543,77.69,-0.2398,0.0662,0.306,0.183779,34.49,-424.22245,-424.213868,-424.212924,-424.254927,9
84020,OC1C2CCOCC12O,1.2248,70.25,-0.2245,0.0644,0.2889,0.160396,32.38,-460.141507,-460.133415,-460.13247,-460.173578,9
84021,OC1C2COCCC12O,2.0084,70.73,-0.2415,0.0608,0.3023,0.15994,32.828,-460.138008,-460.129704,-460.12876,-460.170302,9
84022,OC1C2OCCCC12O,1.3709,70.47,-0.2296,0.0718,0.3014,0.159777,32.768,-460.139812,-460.131564,-460.130619,-460.172076,9
84023,OC1C2OCOCC12O,1.4463,63.27,-0.2335,0.0615,0.295,0.135779,31.271,-496.062013,-496.053895,-496.052951,-496.09429,9
84024,CC1C2CCCCCC12,0.0182,92.29,-0.2509,0.0823,0.3332,0.232033,35.77,-352.367383,-352.35853,-352.357586,-352.400367,9
84025,CC1C2CCCCOC12,1.1252,85.66,-0.231,0.0826,0.3136,0.208026,34.143,-388.28817,-388.279603,-388.278659,-388.320929,9
84026,CC1C2CCCOCC12,1.3567,85.33,-0.2394,0.0804,0.3198,0.208319,34.07,-388.284391,-388.275872,-388.274927,-388.317101,9
84027,CC1C2CCOCCC12,1.2634,85.56,-0.2334,0.0817,0.315,0.208332,34.091,-388.284767,-388.276251,-388.275307,-388.317478,9
84028,CC1C2CCOCCN12,1.1857,82.56,-0.2142,0.0878,0.3019,0.196068,33.419,-404.32109,-404.312639,-404.311694,-404.35377,9
84029,CC1C2CCOCOC12,1.8637,78.4,-0.2387,0.0815,0.3202,0.184476,32.33,-424.212641,-424.204415,-424.203471,-424.245215,9
84030,CC1C2COCCCN12,1.7776,82.35,-0.217,0.0793,0.2962,0.196167,33.354,-404.319807,-404.311383,-404.310439,-404.352442,9
84031,CC1C2COCCOC12,0.4359,78.68,-0.2315,0.0816,0.3131,0.184273,32.456,-424.204101,-424.195861,-424.194917,-424.236598,9
84032,CC1C2COCOCC12,2.201,77.87,-0.2505,0.0763,0.3268,0.185005,32.124,-424.208359,-424.200267,-424.199323,-424.240701,9
84033,CC1C2OCCCOC12,1.7101,79.09,-0.233,0.0801,0.3131,0.183716,32.629,-424.205482,-424.197107,-424.196162,-424.238214,9
84034,CN1C2CCCOCC12,1.6377,81.84,-0.2148,0.0763,0.2911,0.196393,33.23,-404.31427,-404.305889,-404.304945,-404.346855,9
84035,CN1C2COCOCC12,1.9136,74.39,-0.2238,0.0716,0.2954,0.172997,31.322,-440.236495,-440.228529,-440.227585,-440.268726,9
84036,OC1C2CCCCCC12,1.2801,84.97,-0.242,0.0743,0.3163,0.208719,34.304,-388.292202,-388.283746,-388.282802,-388.324762,9
84037,OC1C2CCCCOC12,2.3529,77.99,-0.2306,0.0738,0.3044,0.184748,32.541,-424.212718,-424.204646,-424.203702,-424.244983,9
84038,OC1C2CCCOCC12,1.1873,78.08,-0.2357,0.0691,0.3048,0.184905,32.628,-424.209159,-424.20102,-424.200076,-424.241504,9
84039,OC1C2CCOCCC12,2.1178,78.33,-0.2323,0.0721,0.3043,0.184677,32.755,-424.209653,-424.201451,-424.200507,-424.242073,9
84040,OC1C2CCOCOC12,2.4839,70.88,-0.2373,0.0759,0.3132,0.161229,30.667,-460.137322,-460.129626,-460.128681,-460.169342,9
84041,OC1C2COCCOC12,1.5842,71.06,-0.2318,0.07,0.3018,0.160917,30.874,-460.128419,-460.120663,-460.119718,-460.16045,9
84042,OC1C2COCOCC12,2.6346,70.64,-0.2476,0.0632,0.3108,0.161563,30.691,-460.133229,-460.125511,-460.124567,-460.165213,9
84043,OC1C2OCCCOC12,3.3951,71.53,-0.2316,0.0646,0.2963,0.160199,31.265,-460.125161,-460.117186,-460.116242,-460.15744,9
84044,CC1C=C(C#C)C2CC12,0.8427,91.46,-0.2194,-0.0183,0.2011,0.159096,33.11,-348.728381,-348.720005,-348.719061,-348.76101,9
84045,CC1C=C(C#C)C2CN12,1.0794,87.94,-0.2205,-0.0268,0.1937,0.147279,32.212,-364.765212,-364.75698,-364.756035,-364.797724,9
84046,CC1C=C(C#C)C2NC12,1.7181,88.2,-0.224,-0.022,0.2021,0.147726,32.255,-364.767601,-364.759362,-364.758418,-364.800158,9
84047,CC1C=C(C#C)C2OC12,1.821,84.07,-0.2321,-0.0325,0.1996,0.134945,31.501,-384.650874,-384.642717,-384.641772,-384.683421,9
84048,CC1C=C(C#N)C2CC12,4.7081,84.57,-0.2506,-0.0426,0.208,0.148987,30.881,-364.834427,-364.826441,-364.825497,-364.86688,9
84049,CC1C=C(C#N)C2CN12,3.7611,81.18,-0.2434,-0.0518,0.1915,0.137103,30.025,-380.870023,-380.862172,-380.861228,-380.902361,9
84050,CC1C=C(C#N)C2NC12,5.0687,81.3,-0.2551,-0.0466,0.2085,0.13759,30.031,-380.873416,-380.865566,-380.864622,-380.905799,9
84051,CC1C=C(C#N)C2OC12,4.7906,77.22,-0.2678,-0.0576,0.2101,0.124787,29.29,-400.755592,-400.74782,-400.746876,-400.787966,9
84052,CC1N=C(C#C)N2CC12,1.6989,82.5,-0.2439,-0.0381,0.2058,0.135833,31.076,-380.822075,-380.813982,-380.813038,-380.854552,9
84053,CC1N=C(C#N)N2CC12,5.3348,76.09,-0.2676,-0.0645,0.2032,0.125451,29.095,-396.923418,-396.915669,-396.914724,-396.955719,9
84054,OC1C=C(C#C)C2CC12,1.0378,83.78,-0.2262,-0.0271,0.1991,0.135483,31.905,-384.64954,-384.641354,-384.640409,-384.682109,9
84055,OC1C=C(C#C)C2NC12,2.4251,79.91,-0.2324,-0.0336,0.1989,0.124736,30.523,-400.692552,-400.68478,-400.683836,-400.724753,9
84056,OC1C=C(C#C)C2OC12,1.8589,75.93,-0.242,-0.0451,0.1969,0.111828,29.898,-420.573288,-420.565549,-420.564605,-420.605528,9
84057,OC1C=C(C#N)C2CC12,4.044,77.09,-0.2571,-0.0513,0.2058,0.125328,29.705,-400.754644,-400.746848,-400.745903,-400.787031,9
84058,OC1C=C(C#N)C2NC12,4.144,73.18,-0.2614,-0.0585,0.2029,0.114536,28.325,-416.797101,-416.789712,-416.788768,-416.829133,9
84059,OC1C=C(C#N)C2OC12,3.3053,69.24,-0.2774,-0.0706,0.2067,0.101596,27.724,-436.676631,-436.669268,-436.668324,-436.708703,9
84060,CC1=CC(O)C(=O)C1=O,3.4535,69.84,-0.239,-0.098,0.141,0.110721,30.999,-457.800514,-457.791792,-457.790848,-457.83432,9
84061,CC1C=C(C)C(=O)C1=O,4.8792,77.1,-0.2292,-0.0903,0.139,0.134404,32.288,-421.880782,-421.871775,-421.870831,-421.914841,9
84062,CC1N=C(N)C(=O)C1=O,3.1864,69.56,-0.2287,-0.1116,0.117,0.112008,31.415,-453.988526,-453.979876,-453.978932,-454.021941,9
84063,CN1C=C(C)C(=O)C1=N,4.1768,80.73,-0.2155,-0.0769,0.1386,0.135695,32.206,-418.055562,-418.0463,-418.045356,-418.09058,9
84064,CC1=CN(C(=O)C1=O)C,5.6043,75.25,-0.23,-0.0892,0.1408,0.123253,31.541,-437.945746,-437.936709,-437.935765,-437.979787,9
84065,CC1=CC(O)C(O)C1=O,2.1344,71.13,-0.2568,-0.0587,0.1981,0.135108,32.524,-458.996209,-458.987405,-458.986461,-459.029795,9
84066,CC1C(O)C=C(C)C1=O,2.0235,78.65,-0.2391,-0.0492,0.19,0.15801,34.623,-423.070763,-423.061235,-423.060291,-423.105679,9
84067,CC1C=C(C)C(=O)C1C,3.1019,85.95,-0.2324,-0.0365,0.1959,0.181629,35.808,-387.146492,-387.136821,-387.135877,-387.181075,9
84068,CC1C=C(C)C(=O)C1O,2.9394,78.87,-0.2458,-0.0488,0.1969,0.158221,34.282,-423.072099,-423.062799,-423.061855,-423.106115,9
84069,CC1C=C(C)C(=O)N1C,3.6841,83.5,-0.2335,-0.0174,0.2161,0.17019,35.047,-403.214806,-403.205104,-403.20416,-403.249248,9
84070,CC1N=C(N)C(=O)C1C,0.7929,78.56,-0.2346,-0.0512,0.1834,0.159334,34.857,-419.258909,-419.249647,-419.248702,-419.292803,9
84071,CC1N=C(N)C(=O)C1O,1.5514,71.53,-0.2465,-0.0645,0.1821,0.13585,33.367,-455.181147,-455.172243,-455.171299,-455.21451,9
84072,CC1=CC(O)C(=O)C1O,1.6376,70.85,-0.2628,-0.0387,0.2242,0.133804,33.466,-458.986232,-458.977099,-458.976155,-459.019968,9
84073,CC1C(C)=CC(O)C1=O,2.8628,77.82,-0.247,-0.0258,0.2212,0.157348,34.753,-423.062858,-423.053463,-423.052518,-423.096993,9
84074,CC1C(C)=CN(C)C1=O,3.1784,83.68,-0.2005,0.0043,0.2047,0.169982,35.269,-403.209286,-403.199551,-403.198607,-403.243676,9
84075,CC1C=C(C)C(C)C1=O,2.6045,85.27,-0.2357,-0.0143,0.2214,0.180785,36.185,-387.141036,-387.131258,-387.130314,-387.175671,9
84076,CC1C=C(C)C(O)C1=O,2.3714,78.27,-0.2494,-0.0258,0.2236,0.157331,34.758,-423.06427,-423.054852,-423.053908,-423.098365,9
84077,CC1C=C(C)N(C)C1=O,3.4064,82.72,-0.2028,0.006,0.2087,0.170051,35.22,-403.211335,-403.201698,-403.200753,-403.24558,9
84078,CC1N=C(C)N(C)C1=N,3.8429,83.18,-0.219,0.0053,0.2243,0.17087,34.994,-399.371847,-399.36221,-399.361266,-399.406294,9
84079,CC1N=C(C)N(C)C1=O,2.9927,78.21,-0.2376,-0.0062,0.2313,0.158751,34.043,-419.277968,-419.268502,-419.267557,-419.3121,9
84080,CC1N=C(N)C(O)C1=O,1.3275,70.72,-0.239,-0.0347,0.2043,0.135433,33.373,-455.18075,-455.171792,-455.170848,-455.214274,9
84081,CC1N=C(N)N(C)C1=O,3.8079,74.98,-0.2253,0.0076,0.233,0.148328,33.568,-435.33389,-435.324725,-435.323781,-435.367573,9
84082,CN1C(C)=CC(O)C1=O,3.559,75.22,-0.215,-0.011,0.204,0.146547,33.824,-439.130623,-439.121294,-439.120349,-439.164652,9
84083,CN1C=C(C)C(O)C1=O,3.0271,76.43,-0.2116,-0.0116,0.2,0.146471,33.9,-439.129322,-439.119874,-439.11893,-439.163499,9
84084,CC1=CC(O)C(O)C1O,1.6549,72.84,-0.2557,-0.0008,0.2549,0.159695,33.945,-460.175126,-460.1664,-460.165456,-460.208073,9
84085,CC1C(O)C(O)C=C1C,2.7716,80.23,-0.249,0.0052,0.2542,0.181998,36.477,-424.245725,-424.236203,-424.235258,-424.279556,9
84086,CC1C(O)C=C(C)C1C,2.0561,87.4,-0.241,0.0165,0.2575,0.204896,38.445,-388.315283,-388.305196,-388.304252,-388.349597,9
84087,CC1C(O)C=C(C)C1O,1.4872,80.24,-0.2459,0.0095,0.2555,0.181793,36.91,-424.240802,-424.231167,-424.230223,-424.274855,9
84088,CC1C=C(C)C(C)C1C,0.32,94.92,-0.2216,0.0332,0.2548,0.228205,39.643,-352.386169,-352.375986,-352.375042,-352.420392,9
84089,CC1C=C(C)C(C)C1O,1.1187,87.8,-0.2281,0.0303,0.2584,0.204716,38.533,-388.313726,-388.303558,-388.302614,-388.348125,9
84090,CC1C=C(C)C(O)C1C,1.4758,87.7,-0.2401,0.0201,0.2603,0.204896,38.408,-388.315626,-388.305534,-388.304589,-388.349966,9
84091,CC1C=C(C)C(O)C1O,2.4787,80.48,-0.2491,0.0081,0.2572,0.182049,36.452,-424.245082,-424.235558,-424.234614,-424.278887,9
84092,CC1N=C(N)C(O)C1O,0.8636,73.0,-0.2305,0.0259,0.2563,0.160136,34.924,-456.365712,-456.356758,-456.355814,-456.398802,9
84093,CC1=CC(O)C2CC12C,2.1311,84.14,-0.2238,0.0158,0.2396,0.18191,35.694,-387.096354,-387.08719,-387.086246,-387.129515,9
84094,CC1=CC(O)C2CC12O,2.7325,76.78,-0.2271,0.01,0.2371,0.158058,34.665,-423.018329,-423.009366,-423.008422,-423.051345,9
84095,CC1=CC(O)C2NC12C,3.0076,80.44,-0.2276,0.0124,0.24,0.170912,34.452,-403.139367,-403.130523,-403.129579,-403.172293,9
84096,CC1=CC(O)C2OC12C,2.6493,76.5,-0.2403,-0.0009,0.2394,0.157868,33.981,-423.023106,-423.014238,-423.013294,-423.056153,9
84097,CC1C=C(C)C2(C)CC12,0.3385,91.97,-0.2155,0.0299,0.2454,0.205287,36.949,-351.172147,-351.162721,-351.161776,-351.205481,9
84098,CC1C=C(C)C2(C)NC12,1.6039,88.52,-0.2217,0.0253,0.247,0.193928,36.112,-367.213382,-367.204088,-367.203143,-367.246649,9
84099,CC1C=C(C)C2(C)OC12,1.7433,84.46,-0.2308,0.013,0.2438,0.180998,35.529,-387.099529,-387.090256,-387.089312,-387.132869,9
84100,CC1C=C(C)C2(O)CC12,1.2602,84.55,-0.2197,0.0253,0.245,0.181478,35.915,-387.095076,-387.085851,-387.084907,-387.128265,9
84101,CC1N=C(N)C2(C)OC12,2.1995,77.22,-0.2281,0.0191,0.2472,0.159289,33.997,-419.216327,-419.207556,-419.206612,-419.249085,9
84102,CC1=CC(O)C2(C)CC12,1.9487,84.44,-0.2236,0.0149,0.2385,0.181834,35.691,-387.097321,-387.088136,-387.087192,-387.130537,9
84103,CC1=CC(O)C2(C)NC12,2.766,80.78,-0.2272,0.0106,0.2378,0.170865,34.443,-403.140646,-403.131777,-403.130833,-403.173632,9
84104,CC1=CC(O)C2(C)OC12,2.3513,76.76,-0.2405,-0.0027,0.2378,0.157915,33.939,-423.024155,-423.015283,-423.014339,-423.057219,9
84105,CC1=CC(O)C2(O)CC12,1.8052,77.18,-0.2268,0.0098,0.2366,0.158165,34.521,-423.019924,-423.011064,-423.01012,-423.052831,9
84106,CC1C=C(C)C2CC12C,0.2567,91.97,-0.2153,0.0296,0.2449,0.2051,36.998,-351.172774,-351.163297,-351.162353,-351.206218,9
84107,CC1C=C(C)C2CC12O,1.1369,84.76,-0.2187,0.026,0.2447,0.181359,35.928,-387.095613,-387.086395,-387.085451,-387.128817,9
84108,CC1C=C(C)C2NC12C,1.5487,88.54,-0.2204,0.0238,0.2443,0.193811,36.135,-367.213884,-367.204573,-367.203629,-367.247202,9
84109,CC1C=C(C)C2OC12C,1.7089,84.39,-0.2314,0.0115,0.243,0.180938,35.546,-387.099724,-387.09043,-387.089486,-387.133117,9
84110,CC1N=C(N)C2OC12C,1.8921,77.17,-0.2288,0.0169,0.2457,0.159178,34.031,-419.216269,-419.207484,-419.20654,-419.249072,9
84111,CC1=CC(O)C2CC1C2,1.9816,83.96,-0.2312,0.0146,0.2459,0.184233,33.032,-387.09258,-387.084422,-387.083478,-387.124753,9
84112,CC1=CC(O)C2CC1O2,2.493,76.36,-0.2399,0.0034,0.2434,0.160434,31.298,-423.01488,-423.007024,-423.00608,-423.046927,9
84113,CC1C=C(C)C2CC1C2,0.2177,91.48,-0.2205,0.0288,0.2493,0.207602,34.27,-351.166688,-351.158267,-351.157323,-351.199045,9
84114,CC1C=C(C)C2CC1O2,1.6216,84.0,-0.2272,0.0138,0.241,0.183418,32.904,-387.088295,-387.080029,-387.079084,-387.120635,9
84115,CC1=CC(O)C2CCC12,1.9586,83.88,-0.2329,0.0163,0.2492,0.183296,33.648,-387.095948,-387.087252,-387.086308,-387.129349,9
84116,CC1=CC(O)C2COC12,1.0742,76.67,-0.2452,0.0035,0.2486,0.15982,31.774,-423.017782,-423.00943,-423.008485,-423.050799,9
84117,CC1=CC(O)C2OCC12,3.168,76.67,-0.2415,0.0133,0.2548,0.160239,31.297,-423.021336,-423.013256,-423.012311,-423.053871,9
84118,CC1C=C(C)C2CCC12,0.2064,91.52,-0.2232,0.0308,0.254,0.206817,34.856,-351.17038,-351.161503,-351.160559,-351.203573,9
84119,CC1C=C(C)C2COC12,1.7663,84.57,-0.2325,0.0235,0.256,0.183142,33.04,-387.095038,-387.086439,-387.085495,-387.128034,9
84120,CC1C=C(C)C2OCC12,1.6776,84.06,-0.2352,0.0187,0.2539,0.183268,33.058,-387.092523,-387.083928,-387.082984,-387.125543,9
84121,CC1=CC(O)C(C)(C)C1,2.0033,87.51,-0.2399,0.0163,0.2562,0.204349,38.777,-388.317748,-388.307739,-388.306795,-388.351846,9
84122,CC1=CC(O)C(C)(O)C1,1.2754,80.82,-0.2408,0.0152,0.256,0.180933,37.178,-424.250261,-424.240526,-424.239582,-424.284567,9
84123,CC1C=C(C)CC1(C)C,0.2568,94.89,-0.2234,0.0329,0.2564,0.227702,40.023,-352.389949,-352.379752,-352.378808,-352.424029,9
84124,CC1C=C(C)CC1(C)O,1.398,87.9,-0.2259,0.0303,0.2562,0.204016,38.939,-388.318477,-388.308484,-388.30754,-388.352451,9
84125,CC1N=C(C)OC1(C)C,1.4135,82.96,-0.2369,0.0343,0.2711,0.192465,37.565,-404.396463,-404.386508,-404.385563,-404.43103,9
84126,CC1N=C(N)OC1(C)C,1.6301,79.44,-0.2173,0.0626,0.2798,0.182139,37.085,-420.452266,-420.442689,-420.441745,-420.486184,9
84127,CC1=CC(O)C2(CC2)C1,2.0205,85.19,-0.2388,0.0191,0.2579,0.182381,34.859,-387.096022,-387.087043,-387.086099,-387.129881,9
84128,CC1=CC(O)C2(CN2)C1,1.8426,81.72,-0.2393,0.0112,0.2505,0.171444,33.755,-403.139833,-403.131117,-403.130173,-403.173244,9
84129,CC1=CC(O)C2(CO2)C1,2.49,77.59,-0.2435,0.0181,0.2616,0.15853,33.063,-423.022735,-423.014196,-423.013252,-423.055627,9
84130,CC1C=C(C)CC11CC1,0.3465,92.21,-0.2256,0.0333,0.2589,0.205568,36.285,-351.168231,-351.158941,-351.157997,-351.202015,9
84131,CC1C=C(C)CC11CO1,1.8265,85.02,-0.2343,0.0268,0.261,0.181514,34.713,-387.094964,-387.085891,-387.084947,-387.128662,9
84132,CC1N=C(C)OC11CC1,1.2202,80.63,-0.2291,0.0304,0.2595,0.170184,33.845,-403.167652,-403.158706,-403.157762,-403.201548,9
84133,CC1N=C(N)OC11CC1,1.6089,77.02,-0.2171,0.0585,0.2756,0.159831,33.373,-419.223211,-419.214622,-419.213678,-419.256549,9
84134,CC1=CC(O)C(C1)C#C,2.4119,84.65,-0.2409,0.0121,0.253,0.157673,35.233,-385.873233,-385.863895,-385.862951,-385.907412,9
84135,CC1=CC(O)C(C1)C#N,5.0507,78.65,-0.262,-0.0034,0.2586,0.14756,33.036,-401.981435,-401.972456,-401.971512,-402.015742,9
84136,CC1C=C(C)CC1C#C,0.8505,91.25,-0.2326,0.026,0.2586,0.181276,36.464,-349.947302,-349.937742,-349.936798,-349.981317,9
84137,CC1C=C(C)CC1C#N,4.2472,85.83,-0.2472,0.0118,0.259,0.171123,34.326,-366.056671,-366.04747,-366.046526,-366.090559,9
84138,CC1N=C(C)OC1C#C,0.8748,79.32,-0.2471,0.0193,0.2663,0.145872,33.832,-401.942651,-401.933357,-401.932413,-401.977828,9
84139,CC1N=C(C)OC1C#N,3.0536,74.14,-0.2679,-0.0011,0.2668,0.135483,31.841,-418.048093,-418.039175,-418.038231,-418.082472,9
84140,CC1N=C(N)NC1C#N,4.0122,74.35,-0.2314,0.0121,0.2434,0.137966,32.254,-414.22451,-414.215897,-414.214952,-414.257874,9
84141,CC1N=C(N)OC1C#C,1.3529,75.55,-0.2265,0.0229,0.2494,0.135634,33.306,-417.998532,-417.989691,-417.988747,-418.032293,9
84142,CC1N=C(N)OC1C#N,2.8133,70.53,-0.2434,0.0034,0.2468,0.125168,31.372,-434.104399,-434.095883,-434.094939,-434.137909,9
84143,CC1=CC(O)C(C1)C=O,2.4612,78.44,-0.2454,-0.0213,0.2242,0.157834,33.786,-423.053382,-423.044128,-423.043184,-423.088231,9
84144,CC1C=C(C)CC1C=O,3.0168,85.59,-0.2314,-0.0178,0.2136,0.181115,35.3,-387.123875,-387.11429,-387.113346,-387.158665,9
84145,CC1C=C(C)CN1C=O,4.1372,83.62,-0.2334,0.0119,0.2453,0.170464,34.142,-403.198505,-403.189175,-403.188231,-403.232791,9
84146,CC1N=C(C)OC1C=O,2.1856,73.79,-0.2451,-0.0323,0.2128,0.146001,32.488,-439.120106,-439.110995,-439.110051,-439.154718,9
84147,CC1N=C(N)OC1C=O,1.0611,70.31,-0.2291,-0.0309,0.1982,0.135769,31.932,-455.176724,-455.168048,-455.167103,-455.210488,9
84148,CC1=CC(O)C2CC2C1,1.9732,84.27,-0.2369,0.0209,0.2578,0.183607,34.069,-387.099344,-387.090732,-387.089788,-387.132187,9
84149,CC1=CC(O)C2CN2C1,1.8402,81.01,-0.2252,0.0128,0.238,0.171693,33.243,-403.13142,-403.122911,-403.121967,-403.164229,9
84150,CC1=CC(O)C2NC2C1,2.5556,80.94,-0.2346,0.025,0.2595,0.172676,32.857,-403.143609,-403.135272,-403.134328,-403.176306,9
84151,CC1=CC(O)C2OC2C1,2.4971,77.23,-0.2435,0.0161,0.2596,0.159606,32.276,-423.026897,-423.01857,-423.017626,-423.059663,9
84152,CC1C=C(C)CC2CC12,0.3473,92.01,-0.2263,0.0318,0.2581,0.206956,35.317,-351.173273,-351.16439,-351.163446,-351.206359,9
84153,CC1C=C(C)CC2OC12,1.7476,85.01,-0.2331,0.0278,0.261,0.182719,33.754,-387.101673,-387.092956,-387.092012,-387.134815,9
84154,CC1N=C(C)OC2CC12,1.5356,80.36,-0.2384,0.0319,0.2702,0.171199,33.046,-403.161954,-403.153352,-403.152408,-403.195105,9
84155,CC1=CC(N)C(=O)OC1,4.5102,74.71,-0.2447,-0.0082,0.2365,0.148149,32.602,-439.118891,-439.11004,-439.109096,-439.152631,9
84156,CC1=CC(O)C(=N)OC1,3.6127,75.9,-0.2511,0.0028,0.2539,0.147564,32.473,-439.104898,-439.096302,-439.095358,-439.138167,9
84157,CC1=CC(O)C(=O)CC1,3.3408,78.26,-0.2443,-0.0236,0.2207,0.159022,33.225,-423.066927,-423.058179,-423.057235,-423.100309,9
84158,CC1=CC(O)C(=O)NC1,4.4407,75.01,-0.2417,0.0096,0.2513,0.148337,32.503,-439.134723,-439.126096,-439.125152,-439.168107,9
84159,CC1=CC(O)C(=O)OC1,4.1386,70.92,-0.2548,-0.0059,0.2489,0.135367,31.559,-459.005398,-458.996937,-458.995993,-459.038579,9
84160,CC1C=C(C)CCC1=O,2.8808,85.73,-0.2323,-0.0105,0.2218,0.182319,34.889,-387.139647,-387.13039,-387.129445,-387.173742,9
84161,CC1C=C(C)CNC1=O,3.8133,82.93,-0.2366,0.0169,0.2535,0.171587,34.184,-403.209171,-403.199939,-403.198995,-403.243556,9
84162,CC1C=C(C)COC1=N,3.3786,83.87,-0.2464,0.0142,0.2606,0.170762,34.169,-403.177144,-403.167753,-403.166809,-403.212474,9
84163,CC1C=C(C)COC1=O,4.3609,79.1,-0.2532,0.008,0.2612,0.15855,33.245,-423.079824,-423.070609,-423.069665,-423.115468,9
84164,CC1N=C(C)OCC1=O,2.0359,74.41,-0.2358,-0.0277,0.2081,0.146101,32.801,-439.125109,-439.116002,-439.115057,-439.159617,9
84165,CC1N=C(N)COC1=N,4.1442,76.16,-0.2409,0.0122,0.2531,0.149161,32.677,-435.291063,-435.282449,-435.281505,-435.324269,9
84166,CC1N=C(N)COC1=O,4.6721,71.02,-0.2387,0.0071,0.2459,0.136839,31.822,-455.192988,-455.184447,-455.183503,-455.226345,9
84167,CC1N=C(N)OCC1=O,3.3071,70.79,-0.2262,-0.0222,0.2039,0.13582,32.388,-455.183091,-455.174346,-455.173402,-455.216854,9
84168,CC1=CN(C(=O)CC1)C,3.1565,84.87,-0.204,0.0024,0.2064,0.171425,33.966,-403.209936,-403.200745,-403.199801,-403.243889,9
84169,CC1=CN(C(=O)NC1)C,3.3003,81.66,-0.1977,0.0174,0.2151,0.160142,33.528,-419.268841,-419.259418,-419.258474,-419.30404,9
84170,CC1=CN(C(=O)OC1)C,4.4884,77.5,-0.2127,0.004,0.2167,0.147539,32.318,-439.140282,-439.131201,-439.130256,-439.174621,9
84171,CC1C=C(C=O)C2CC12,3.512,84.29,-0.2454,-0.0548,0.1906,0.159546,31.617,-385.907429,-385.899186,-385.898242,-385.940253,9
84172,CC1C=C(C=O)C2CN12,3.2939,80.67,-0.2337,-0.0635,0.1702,0.147681,30.773,-401.943155,-401.935038,-401.934094,-401.975879,9
84173,CC1C=C(C=O)C2NC12,3.5605,80.88,-0.2421,-0.0571,0.185,0.148208,30.753,-401.946949,-401.938851,-401.937907,-401.979677,9
84174,CC1C=C(C=O)C2OC12,4.0958,76.75,-0.2539,-0.0658,0.1882,0.135382,30.026,-421.829368,-421.821337,-421.820392,-421.862109,9
84175,CC1N=C(C=O)N2CC12,3.6219,75.16,-0.254,-0.0746,0.1794,0.136214,29.792,-417.998875,-417.990861,-417.989917,-418.031629,9
84176,CN1C=C(C=O)C2CC12,5.9426,86.19,-0.1968,-0.0242,0.1726,0.148045,30.932,-401.957315,-401.948982,-401.948038,-401.990571,9
84177,OC1C=C(C=O)C2CC12,3.37,76.68,-0.2495,-0.0624,0.1871,0.135916,30.45,-421.827605,-421.81955,-421.818605,-421.860359,9
84178,OC1C=C(C=O)C2NC12,2.0703,72.62,-0.2488,-0.0678,0.181,0.125203,29.035,-437.871157,-437.863521,-437.862577,-437.903545,9
84179,OC1C=C(C=O)C2OC12,2.349,68.64,-0.2602,-0.0773,0.1829,0.112243,28.445,-457.750967,-457.743347,-457.742402,-457.783421,9
84180,CC1C=C(CC1=O)C#C,2.1595,85.25,-0.2393,-0.0314,0.2079,0.134048,32.802,-384.699101,-384.690291,-384.689347,-384.732872,9
84181,CC1C=C(CC1=O)C#N,2.9582,78.44,-0.2625,-0.0559,0.2066,0.123832,30.655,-400.803404,-400.794963,-400.794019,-400.837007,9
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84287,OC1C=C2COC3C1C23,1.6055,73.08,-0.2318,-0.0301,0.2017,0.137966,27.755,-421.759958,-421.753214,-421.75227,-421.790983,9
84288,CC1(C)C(O)C=CC1=O,3.8505,77.24,-0.2374,-0.0487,0.1887,0.15782,34.824,-423.061742,-423.052506,-423.051562,-423.095384,9
84289,CC1(O)C(O)C=CC1=O,2.0054,70.02,-0.2472,-0.0594,0.1878,0.134404,33.311,-458.991684,-458.982937,-458.981992,-459.024678,9
84290,CC1C=CC(=O)C1(C)C,3.4126,84.22,-0.2329,-0.043,0.1898,0.181651,35.818,-387.138872,-387.129512,-387.128568,-387.172895,9
84291,CC1C=CC(=O)C1(C)O,3.0088,77.29,-0.2412,-0.0538,0.1874,0.15806,34.49,-423.067086,-423.058112,-423.057168,-423.100344,9
84292,CC1(C(=O)C=CN1C)C,5.0253,83.34,-0.2017,-0.0188,0.1829,0.169665,35.393,-403.193593,-403.183922,-403.182978,-403.228856,9
84293,CC1C=CC(=O)C11CC1,3.5697,82.24,-0.2364,-0.0418,0.1946,0.1598,31.871,-385.922782,-385.914585,-385.913641,-385.955503,9
84294,CC1C=CC(=O)C11CN1,4.8561,78.74,-0.2318,-0.0488,0.183,0.148457,31.015,-401.956233,-401.948162,-401.947218,-401.988951,9
84295,CC1C=CC(=O)C11CO1,4.213,75.01,-0.2391,-0.0574,0.1817,0.135597,30.34,-421.838425,-421.830416,-421.829472,-421.871171,9
84296,CN1C=CC(=O)C12CC2,5.145,81.22,-0.202,-0.0232,0.1788,0.148041,31.349,-401.969732,-401.961435,-401.960491,-402.00266,9
84297,OC1C=CC(=O)C11CC1,2.0651,74.99,-0.2433,-0.0533,0.1901,0.136491,30.539,-421.846797,-421.8389,-421.837956,-421.879211,9
84298,OC1C=CC(=O)C11CN1,3.6116,71.51,-0.237,-0.0597,0.1772,0.125088,29.699,-437.87999,-437.872215,-437.871271,-437.912393,9
84299,OC1C=CC(=O)C11CO1,4.5565,68.15,-0.2426,-0.0617,0.1809,0.111781,29.311,-457.759022,-457.751129,-457.750185,-457.791662,9
84300,CC1C=CC(=O)C1C#C,3.661,80.64,-0.2378,-0.051,0.1867,0.134814,32.241,-384.691971,-384.683397,-384.682453,-384.725497,9
84301,CC1C=CC(=O)C1C#N,6.0112,75.55,-0.2623,-0.0683,0.194,0.12453,30.169,-400.799211,-400.790977,-400.790033,-400.832657,9
84302,CN1C=CC(=O)C1C#C,4.9966,80.29,-0.2135,-0.0314,0.1821,0.12289,31.758,-400.739902,-400.731119,-400.730175,-400.773838,9
84303,OC1C=CC(=O)C1C#C,4.4721,73.82,-0.2399,-0.0595,0.1803,0.110866,31.224,-420.609597,-420.601072,-420.600128,-420.643432,9
84304,OC1C=CC(=O)C1C#N,4.2874,68.17,-0.2696,-0.0789,0.1907,0.101045,28.818,-436.721455,-436.713561,-436.712617,-436.754451,9
84305,CC1C=CC(=N)N1C=O,6.1151,78.8,-0.2407,-0.0431,0.1976,0.136514,30.761,-418.050633,-418.042348,-418.041404,-418.083662,9
84306,CC1C=CC(=O)C1C=O,3.4885,75.28,-0.2441,-0.0567,0.1874,0.135004,30.916,-421.871136,-421.862722,-421.861778,-421.904643,9
84307,CC1C=CC(=O)N1C=N,5.8887,78.35,-0.2378,-0.0429,0.1949,0.136525,30.887,-418.052829,-418.044442,-418.043498,-418.086039,9
84308,CC1C=CC(=O)N1C=O,6.5874,73.17,-0.2477,-0.0555,0.1922,0.124173,29.91,-437.95297,-437.94478,-437.943836,-437.985942,9
84309,C[NH+]1C=CC(=O)[C-]1C=O,10.4689,77.39,-0.202,-0.0522,0.1497,0.124182,30.227,-437.863619,-437.855438,-437.854493,-437.896478,9
84310,OC1C=CC(=O)C1C=O,6.0607,69.04,-0.2488,-0.0671,0.1817,0.111067,30.023,-457.790535,-457.782061,-457.781117,-457.824786,9
84311,CC1C=CC(=O)C2CC12,3.9302,82.41,-0.2335,-0.0439,0.1896,0.160685,31.23,-385.921095,-385.913174,-385.91223,-385.953384,9
84312,CC1C=CC(=O)C2CN12,3.5436,79.28,-0.2333,-0.0537,0.1796,0.148641,30.445,-401.9541,-401.946317,-401.945373,-401.98625,9
84313,CC1C=CC(=O)C2NC12,3.9611,79.14,-0.2342,-0.0478,0.1864,0.149279,30.389,-401.960531,-401.952732,-401.951787,-401.99279,9
84314,CC1C=CC(=O)C2OC12,3.996,75.55,-0.2459,-0.0589,0.187,0.136422,29.65,-421.842446,-421.834711,-421.833767,-421.874739,9
84315,CC1C=CC(=O)N2CC12,4.5565,78.24,-0.242,-0.0412,0.2008,0.149036,30.231,-401.960032,-401.952146,-401.951202,-401.99318,9
84316,CN1C=CC(=O)C2CC12,5.7511,81.89,-0.2023,-0.0213,0.181,0.149321,30.459,-401.969742,-401.961789,-401.960845,-402.002275,9
84317,OC1C=CC(=O)C2CC12,3.4079,74.96,-0.2394,-0.0512,0.1883,0.136937,30.125,-421.842048,-421.834293,-421.833348,-421.874302,9
84318,OC1C=CC(=O)C2NC12,2.3509,71.17,-0.2449,-0.0592,0.1857,0.126176,28.815,-437.884884,-437.877483,-437.876539,-437.916862,9
84319,OC1C=CC(=O)C2OC12,2.0465,67.65,-0.256,-0.0703,0.1857,0.11311,28.227,-457.76489,-457.757502,-457.756558,-457.796944,9
84320,OC1C=CC(=O)N2CC12,3.0522,70.82,-0.2478,-0.0512,0.1966,0.125519,29.004,-437.883186,-437.875606,-437.874662,-437.915428,9
84321,CC1C=CC(=N)NC1=O,1.4521,79.65,-0.2566,-0.0431,0.2135,0.137942,30.576,-418.075441,-418.067382,-418.066438,-418.108473,9
84322,CC1C=CC(=N)OC1=O,3.319,75.35,-0.2711,-0.0516,0.2195,0.124806,29.725,-437.945797,-437.937775,-437.936831,-437.979294,9
84323,CC1C=CC(=O)CC1=O,3.9027,76.69,-0.2476,-0.0627,0.185,0.135554,30.94,-421.883881,-421.875555,-421.874611,-421.917241,9
84324,CC1C=CC(=O)NC1=N,1.9735,78.26,-0.2547,-0.0508,0.2038,0.13788,30.609,-418.07272,-418.064627,-418.063683,-418.105998,9
84325,CC1C=CC(=O)OC1=N,3.6388,73.79,-0.2761,-0.0621,0.2141,0.124843,29.734,-437.943889,-437.935862,-437.934918,-437.977065,9
84326,CN1C=CC(=O)[CH-]C1=[NH2+],7.4632,80.81,-0.2021,-0.0005,0.2016,0.138132,31.46,-418.062781,-418.05456,-418.053615,-418.095372,9
84327,CN1C=CC(=O)CC1=O,4.3456,75.47,-0.2405,-0.0608,0.1797,0.124533,29.971,-437.958318,-437.949941,-437.948997,-437.992607,9
84328,NC1C=CC(=N)OC1=O,1.9276,71.46,-0.2621,-0.0582,0.204,0.114003,29.241,-453.988643,-453.980804,-453.97986,-454.021548,9
84329,NC1C=CC(=O)NC1=O,3.2855,69.41,-0.2556,-0.0619,0.1937,0.114597,29.202,-454.016617,-454.008826,-454.007882,-454.049254,9
84330,[NH3+][C-]1C=CC(=O)OC1=N,5.4995,75.79,-0.197,-0.0341,0.1629,0.113737,30.998,-454.007539,-453.999477,-453.998532,-454.039857,9
84331,OC1C=CC(=N)NC1=O,1.0926,71.9,-0.2623,-0.0543,0.2079,0.11436,29.065,-453.99773,-453.990151,-453.989207,-454.029988,9
84332,OC1C=CC(=N)OC1=O,1.5852,67.47,-0.2767,-0.0632,0.2135,0.101115,28.324,-473.867803,-473.860253,-473.859309,-473.900187,9
84333,OC1C=CC(=O)CC1=O,4.2228,69.5,-0.2537,-0.0763,0.1774,0.111752,29.889,-457.800355,-457.792177,-457.791233,-457.83356,9
84334,OC1C=CC(=O)NC1=N,0.8105,70.58,-0.2702,-0.0609,0.2093,0.11425,29.094,-453.997278,-453.989713,-453.988769,-454.029496,9
84335,OC1C=CC(=O)OC1=N,1.4679,66.11,-0.287,-0.0723,0.2147,0.101125,28.298,-473.868031,-473.860509,-473.859565,-473.900336,9
84336,CC1C=CC(C#C)C1=O,2.6074,79.99,-0.2404,-0.0252,0.2153,0.13408,32.62,-384.685077,-384.676305,-384.675361,-384.719166,9
84337,CC1C=CC(C#N)C1=O,5.3442,74.77,-0.2656,-0.0444,0.2211,0.123846,30.512,-400.791663,-400.783275,-400.782331,-400.825483,9
84338,CN1C=CC(C#C)C1=O,3.3821,77.84,-0.2182,-0.0091,0.2092,0.123132,31.779,-400.753369,-400.744644,-400.7437,-400.787044,9
84339,CN1C=C[C-](C#N)C1=[NH2+],6.2828,80.43,-0.2036,0.0096,0.2133,0.126042,31.591,-396.985983,-396.977314,-396.97637,-397.019328,9
84340,CN1C=NC(C#C)C1=N,4.1247,77.96,-0.2335,-0.0115,0.222,0.123985,31.411,-396.907947,-396.899235,-396.898291,-396.941754,9
84341,CN1C=NC(C#C)C1=O,2.9996,73.4,-0.2488,-0.0241,0.2247,0.111916,30.417,-416.813001,-416.804454,-416.80351,-416.846698,9
84342,OC1C=CC(C#C)C1=O,2.2229,72.69,-0.2548,-0.0363,0.2185,0.110545,31.225,-420.605947,-420.597548,-420.596604,-420.639264,9
84343,OC1C=CC(C#N)C1=O,4.4613,67.54,-0.2773,-0.0554,0.2219,0.10019,29.206,-436.711305,-436.703241,-436.702297,-436.744486,9
84344,CC1C(N=CN1C)C#N,6.015,78.2,-0.2328,0.0049,0.2377,0.148127,32.314,-398.154212,-398.145215,-398.144271,-398.188335,9
84345,CC1C(O)C=CC1C#C,1.4693,81.53,-0.2551,0.0016,0.2568,0.158291,34.761,-385.865431,-385.856354,-385.85541,-385.899067,9
84346,CC1C(O)C=CC1C#N,3.7655,76.31,-0.2736,-0.017,0.2566,0.148146,32.613,-401.973479,-401.964788,-401.963843,-402.006898,9
84347,CC1C=CC(C#C)C1C,0.6374,88.73,-0.2452,0.0163,0.2615,0.181786,36.083,-349.9377,-349.92841,-349.927466,-349.971238,9
84348,CC1C=CC(C#C)C1O,1.3785,81.55,-0.2521,0.0083,0.2604,0.158403,34.687,-385.865953,-385.856964,-385.85602,-385.899239,9
84349,CC1C=CC(C#N)C1C,3.9897,83.34,-0.2642,-0.0019,0.2623,0.1716,33.944,-366.047045,-366.038117,-366.037173,-366.080456,9
84350,CC1C=CC(C#N)C1O,3.6904,77.74,-0.2647,-0.0016,0.2631,0.147683,32.726,-401.973837,-401.965144,-401.9642,-402.007105,9
84351,CC1C=CC(C#N)N1C,4.5095,81.96,-0.2279,-0.0041,0.2238,0.158852,33.473,-382.08246,-382.073406,-382.072462,-382.116312,9
84352,OC1C=CC(C#C)C1O,2.254,74.24,-0.2522,-0.0098,0.2424,0.135384,32.88,-421.793164,-421.784679,-421.783735,-421.826033,9
84353,OC1C=CC(C#N)C1O,4.2919,69.1,-0.2747,-0.0292,0.2455,0.125081,30.776,-437.900961,-437.892826,-437.891882,-437.933751,9
84354,CC1(C)C=CC(O)C1=O,2.5215,76.52,-0.2465,-0.0277,0.2188,0.157328,34.944,-423.056278,-423.046977,-423.046033,-423.090056,9
84355,CC1(O)C=CC(O)C1=O,1.5942,69.66,-0.2423,-0.0353,0.207,0.133606,33.781,-458.97963,-458.970561,-458.969616,-459.013414,9
84356,CC1C=CC(C)(C)C1=O,2.3316,84.02,-0.2348,-0.0156,0.2192,0.180794,36.33,-387.13523,-387.125574,-387.12463,-387.169515,9
84357,CC1C=CC(C)(O)C1=O,3.1888,77.32,-0.2357,-0.0234,0.2123,0.156569,35.449,-423.056118,-423.04639,-423.045446,-423.091173,9
84358,CC1(C=CN(C1=O)C)C,2.9627,81.89,-0.2086,0.0021,0.2106,0.169887,35.465,-403.204891,-403.195318,-403.194374,-403.238839,9
84359,CN1C=CC(C)(O)C1=O,4.0396,74.97,-0.2172,-0.0186,0.1986,0.14603,34.422,-439.126061,-439.116663,-439.115719,-439.159968,9
84360,CN1C=NC(C)(C)C1=N,3.4413,82.19,-0.2235,0.0005,0.224,0.170586,35.217,-399.365417,-399.355821,-399.354877,-399.399586,9
84361,CC1(C(=O)N(C=N1)C)C,2.3586,77.52,-0.2427,-0.0118,0.2309,0.158601,34.222,-419.270119,-419.260674,-419.25973,-419.304136,9
84362,CC1(C)C=CC(O)C1O,1.1494,79.66,-0.2525,0.0064,0.2589,0.181631,36.71,-424.237212,-424.227697,-424.226753,-424.271304,9
84363,CC1(O)C=CC(O)C1O,1.8536,72.63,-0.2549,-0.0021,0.2528,0.157684,35.791,-460.164241,-460.154831,-460.153887,-460.198184,9
84364,CC1C(O)C=CC1(C)C,1.6623,86.25,-0.2498,0.011,0.2608,0.204704,38.603,-388.309222,-388.299353,-388.298408,-388.34295,9
84365,CC1C(O)C=CC1(C)O,2.3769,79.17,-0.251,0.0043,0.2552,0.180946,37.53,-424.236249,-424.226582,-424.225638,-424.269866,9
84366,CC1C=CC(C)(C)C1C,0.1607,93.57,-0.233,0.0267,0.2596,0.228447,39.612,-352.379199,-352.369327,-352.368383,-352.412785,9
84367,CC1C=CC(C)(C)C1O,1.2538,86.8,-0.238,0.0251,0.2632,0.204455,38.757,-388.308208,-388.298186,-388.297242,-388.342183,9
84368,CC1C=CC(C)(O)C1C,1.1976,86.67,-0.243,0.0162,0.2593,0.204274,38.86,-388.312086,-388.302122,-388.301177,-388.345849,9
84369,CC1C=CC(C)(O)C1O,2.6243,79.51,-0.2413,0.0204,0.2617,0.180737,37.451,-424.240951,-424.231222,-424.230278,-424.274793,9
84370,CC1(C)C(O)C=CC1O,1.4517,78.72,-0.2562,0.0004,0.2567,0.181316,37.216,-424.235001,-424.22553,-424.224586,-424.268436,9
84371,CC1(O)C(O)C=CC1O,2.4979,71.86,-0.2485,-0.0045,0.244,0.157571,36.092,-460.162285,-460.153047,-460.152103,-460.195657,9
84372,CC1C=CC(C)C1(C)C,0.0725,93.06,-0.236,0.0286,0.2646,0.228349,39.619,-352.380125,-352.370215,-352.369271,-352.413715,9
84373,CC1C=CC(C)C1(C)O,1.3261,86.13,-0.2375,0.0287,0.2661,0.204499,38.59,-388.309281,-388.299536,-388.298591,-388.342813,9
84374,CC1C=CC(O)C1(C)C,1.532,85.88,-0.2415,0.0124,0.2539,0.204703,38.494,-388.308008,-388.298285,-388.297341,-388.341604,9
84375,CC1C=CC(O)C1(C)O,1.6153,78.94,-0.2396,0.008,0.2476,0.181161,37.283,-424.23694,-424.227501,-424.226557,-424.270313,9
84376,CC1C=CC(C)C11CC1,0.0628,90.39,-0.2351,0.0278,0.263,0.205993,35.997,-351.160724,-351.151632,-351.150688,-351.194131,9
84377,CC1C=CC(C)C11CO1,1.756,83.07,-0.245,0.0209,0.2659,0.182008,34.391,-387.08743,-387.078546,-387.077601,-387.120772,9
84378,CC1C=CC(O)C11CC1,1.7095,83.41,-0.249,0.0135,0.2624,0.182809,34.526,-387.088174,-387.079409,-387.078464,-387.122187,9
84379,CC1C=CC(O)C11CN1,3.1265,79.86,-0.2359,0.0081,0.244,0.171556,33.687,-403.128601,-403.11993,-403.118986,-403.16249,9
84380,CC1C=CC(O)C11CO1,2.7707,76.13,-0.2442,0.0039,0.2481,0.158714,33.012,-423.012125,-423.003557,-423.002613,-423.04571,9
84381,OC1C=CC(O)C11CC1,1.083,76.32,-0.2625,-0.0001,0.2624,0.159619,33.166,-423.015199,-423.006794,-423.00585,-423.048196,9
84382,OC1C=CC(O)C11CN1,2.4773,72.78,-0.2384,-0.0059,0.2325,0.148357,32.29,-439.054999,-439.046734,-439.04579,-439.087843,9
84383,OC1C=CC(O)C11CO1,2.9887,69.12,-0.2449,-0.01,0.2349,0.135413,31.671,-458.936463,-458.928249,-458.927305,-458.969303,9
84384,CC1C=CC(C)C1C#C,0.5417,89.15,-0.2425,0.0215,0.2641,0.181582,36.214,-349.939514,-349.930106,-349.929162,-349.973215,9
84385,CC1C=CC(C)C1C#N,3.9084,83.79,-0.2575,0.0072,0.2648,0.171394,34.092,-366.049005,-366.039951,-366.039007,-366.082585,9
84386,CC1C=CC(O)C1C#C,1.6806,81.7,-0.2491,0.0109,0.26,0.158106,34.762,-385.866125,-385.857117,-385.856173,-385.899529,9
84387,CC1C=CC(O)C1C#N,3.8647,76.56,-0.2651,-0.0054,0.2597,0.147837,32.696,-401.97455,-401.965875,-401.964931,-402.00788,9
84388,CC1N=CN(C)C1C#N,3.3042,77.45,-0.231,0.0021,0.2331,0.148121,32.419,-398.152981,-398.143952,-398.143008,-398.186969,9
84389,NC1C=CC(O)C1C#N,4.2531,73.12,-0.2524,-0.0081,0.2443,0.137146,32.204,-418.018262,-418.009763,-418.008819,-418.05131,9
84390,OC1C=CC(O)C1C#C,0.9417,74.32,-0.2627,0.0015,0.2641,0.134887,33.283,-421.793007,-421.784384,-421.78344,-421.826036,9
84391,OC1C=CC(O)C1C#N,3.1681,69.27,-0.2797,-0.0164,0.2634,0.124569,31.239,-437.900001,-437.891709,-437.890765,-437.932938,9
84392,CC1C=CC(C)C1C=O,2.8166,83.92,-0.2316,-0.0186,0.213,0.181488,35.058,-387.114563,-387.105196,-387.104252,-387.148837,9
84393,CC1C=CC(C)N1C=O,3.8629,81.8,-0.2363,0.006,0.2423,0.170856,33.858,-403.194173,-403.185122,-403.184178,-403.227868,9
84394,CC1C=CC(O)C1C=O,2.8321,76.16,-0.246,-0.018,0.228,0.158301,33.537,-423.041916,-423.03293,-423.031986,-423.075669,9
84395,OC1C=CC(O)C1C=O,4.4271,69.52,-0.24,-0.0287,0.2113,0.13517,32.032,-458.965689,-458.956996,-458.956052,-458.999738,9
84396,CC1C=CC(C)C2CC12,0.3308,91.17,-0.235,0.0259,0.2609,0.207096,35.173,-351.168001,-351.159218,-351.158274,-351.200993,9
84397,CC1C=CC(C)C2OC12,1.6315,84.18,-0.2424,0.0232,0.2656,0.183145,33.472,-387.096403,-387.087837,-387.086893,-387.129392,9
84398,CC1C=CC(O)C2CC12,1.7904,83.39,-0.2464,0.0149,0.2613,0.183807,33.885,-387.093665,-387.085179,-387.084235,-387.126361,9
84399,CC1C=CC(O)C2CN12,1.963,80.58,-0.2239,0.0123,0.2362,0.171482,33.252,-403.124766,-403.116278,-403.115334,-403.157596,9
84400,CC1C=CC(O)C2NC12,2.4605,80.02,-0.2436,0.0197,0.2632,0.172969,32.616,-403.138166,-403.129964,-403.129019,-403.170738,9
84401,CC1C=CC(O)C2OC12,2.2887,76.4,-0.2529,0.0108,0.2637,0.159953,32.017,-423.021209,-423.013009,-423.012065,-423.053883,9
84402,OC1C=CC(O)C2CC12,2.6084,76.52,-0.2547,0.0124,0.2671,0.159829,32.877,-423.012656,-423.004248,-423.003304,-423.045457,9
84403,OC1C=CC(O)C2NC12,1.7011,72.23,-0.2506,0.0079,0.2585,0.149797,31.146,-439.063617,-439.055774,-439.05483,-439.095898,9
84404,OC1C=CC(O)C2OC12,0.9497,68.72,-0.2609,-0.0016,0.2593,0.136611,30.646,-458.94497,-458.937098,-458.936154,-458.977382,9
84405,CC1C=CC(C=O)C1=O,2.6291,74.68,-0.2472,-0.0406,0.2066,0.134234,31.288,-421.866789,-421.858116,-421.857171,-421.900958,9
84406,CC1C=CN(C=N)C1=O,1.5127,79.25,-0.2262,-0.0211,0.2051,0.136804,30.903,-418.062721,-418.054382,-418.053438,-418.095801,9
84407,CC1C=CN(C=O)C1=N,1.9812,78.54,-0.2315,-0.0294,0.2021,0.136423,30.937,-418.054783,-418.046426,-418.045482,-418.088072,9
84408,CC1C=CN(C=O)C1=O,3.4683,73.58,-0.2437,-0.0374,0.2062,0.124254,30.0,-437.959034,-437.950811,-437.949867,-437.992111,9
84409,CC1N=CN(C=N)C1=N,2.3072,79.51,-0.2423,-0.0286,0.2136,0.137392,30.776,-414.217941,-414.209559,-414.208615,-414.251217,9
84410,CC1N=CN(C=N)C1=O,0.7435,74.34,-0.2588,-0.0329,0.2259,0.125369,29.746,-434.122471,-434.114253,-434.113309,-434.155554,9
84411,CC1N=CN(C=O)C1=N,1.0936,73.91,-0.2627,-0.0455,0.2172,0.124921,29.831,-434.114385,-434.106158,-434.105214,-434.147573,9
84412,CC1N=CN(C=O)C1=O,1.5227,68.89,-0.2698,-0.0511,0.2187,0.112753,28.892,-454.017339,-454.009231,-454.008287,-454.050406,9
84413,CN1C=CC(C=O)C1=O,3.4528,72.35,-0.2221,-0.0301,0.192,0.123195,30.48,-437.935614,-437.926971,-437.926027,-437.969583,9
84414,CN1C=NC(C=O)C1=N,4.4193,72.81,-0.2316,-0.0309,0.2007,0.12408,30.148,-434.088869,-434.080219,-434.079275,-434.12303,9
84415,CN1C=NC(C=O)C1=O,4.0033,68.15,-0.2499,-0.04,0.2099,0.111832,29.222,-453.993224,-453.984655,-453.983711,-454.027791,9
84416,NC1C=CN(C=O)C1=O,4.0308,70.34,-0.2429,-0.0409,0.2021,0.113306,29.674,-453.996237,-453.988084,-453.98714,-454.029271,9
84417,OC1C=CN(C=N)C1=O,1.9076,71.87,-0.236,-0.0379,0.1981,0.113195,29.723,-453.978711,-453.970606,-453.969662,-454.01167,9
84418,OC1C=CN(C=O)C1=N,0.9873,71.42,-0.2435,-0.0383,0.2052,0.112778,29.746,-453.972259,-453.964106,-453.963162,-454.005592,9
84419,OC1C=CN(C=O)C1=O,2.5292,66.36,-0.2537,-0.0511,0.2026,0.100648,28.807,-473.874651,-473.866673,-473.865729,-473.907587,9
84420,CC1C(O)C=CC1C=O,3.7482,77.31,-0.2377,-0.0303,0.2073,0.158154,33.782,-423.042087,-423.032938,-423.031994,-423.076107,9
84421,CC1C(O)C=CN1C=O,2.1952,76.97,-0.2254,-0.0153,0.2101,0.147856,32.494,-439.119715,-439.110992,-439.110048,-439.153314,9
84422,CC1C=CC(C=O)C1C,2.9553,84.12,-0.2375,-0.028,0.2095,0.181776,34.916,-387.115404,-387.106087,-387.105143,-387.149693,9
84423,CC1C=CC(C=O)C1O,2.7669,77.24,-0.2454,-0.0361,0.2093,0.15836,33.029,-423.045588,-423.03687,-423.035925,-423.07895,9
84424,CC1C=CN(C=O)C1C,4.0452,84.17,-0.2102,-0.0022,0.208,0.171159,33.83,-403.191776,-403.182804,-403.18186,-403.225444,9
84425,CC1N=CN(C=O)C1C,3.8016,79.19,-0.2428,-0.0214,0.2214,0.159686,32.743,-419.25416,-419.245268,-419.244324,-419.287985,9
84426,OC1C=CC(C=O)C1O,3.1253,68.95,-0.2594,-0.0493,0.21,0.136297,30.814,-458.976333,-458.968276,-458.967332,-459.00879,9
84427,CC12CC1(C)C(O)C=C2,1.6213,83.58,-0.234,0.0081,0.242,0.181894,35.743,-387.095319,-387.086249,-387.085305,-387.128273,9
84428,CC12CC1(O)C(O)C=C2,2.0498,76.53,-0.2216,-0.0032,0.2183,0.158748,33.979,-423.0217,-423.013163,-423.012219,-423.054156,9
84429,CC12CC1(O)C=CC2O,2.1993,76.27,-0.2367,0.0043,0.241,0.158222,34.565,-423.018094,-423.009298,-423.008354,-423.050823,9
84430,CC12NC1(C)C(O)C=C2,1.8702,79.66,-0.2263,-0.0057,0.2206,0.170464,35.013,-403.139883,-403.130897,-403.129953,-403.172854,9
84431,CC12OC1(C)C(O)C=C2,2.3465,75.86,-0.24,-0.0088,0.2311,0.157274,34.576,-423.023654,-423.01465,-423.013706,-423.056757,9
84432,CC1C=CC2(C)CC12C,0.2392,90.83,-0.2207,0.0235,0.2442,0.205039,37.158,-351.168824,-351.159403,-351.158459,-351.202024,9
84433,CC1C=CC2(C)CC12O,1.1979,83.81,-0.2232,0.0205,0.2437,0.181317,36.064,-387.092962,-387.083763,-387.082819,-387.125998,9
84434,CC1C=CC2(C)NC12C,1.636,87.34,-0.2213,0.019,0.2403,0.193671,36.336,-367.211831,-367.202579,-367.201634,-367.244892,9
84435,CC1C=CC2(C)OC12C,1.7265,83.27,-0.2388,0.0071,0.2459,0.180637,35.876,-387.10024,-387.090952,-387.090008,-387.133464,9
84436,CC1C=CC2(O)CC12C,1.1903,83.31,-0.2243,0.0189,0.2433,0.181364,36.023,-387.091697,-387.082533,-387.081589,-387.124676,9
84437,CC1C=CC2(O)CC12O,1.895,75.98,-0.2291,0.0123,0.2415,0.157781,34.732,-423.01473,-423.005932,-423.004988,-423.047329,9
84438,OC1C=CC2(O)CC12O,1.3677,68.35,-0.2283,-0.0016,0.2266,0.134198,33.618,-458.937561,-458.928933,-458.927989,-458.970085,9
84439,CC12CC(C1)C(O)C=C2,1.7223,83.1,-0.2403,0.0082,0.2485,0.183767,33.493,-387.090385,-387.082232,-387.081287,-387.122324,9
84440,CC12CC(O1)C(O)C=C2,2.3639,75.57,-0.2408,-0.0018,0.2391,0.159911,31.778,-423.016822,-423.009012,-423.008068,-423.048571,9
84441,CC1C=CC2(C)CC1C2,0.1602,90.66,-0.2299,0.0225,0.2524,0.207099,34.749,-351.165016,-351.156597,-351.155653,-351.197151,9
84442,CC1C=CC2(C)CC1O2,1.5201,83.2,-0.2316,0.0093,0.2408,0.182928,33.395,-387.090538,-387.082309,-387.081364,-387.122603,9
84443,CC1C=CC2(O)CC1C2,1.3627,82.98,-0.2331,0.0161,0.2492,0.183455,33.637,-387.091616,-387.083461,-387.082517,-387.123527,9
84444,CC1C=CC2(O)CN1C2,1.9639,79.62,-0.2102,0.0093,0.2195,0.171597,32.917,-403.118927,-403.110891,-403.109947,-403.150729,9
84445,OC1C=CC2(O)CC1C2,1.6114,75.53,-0.244,0.002,0.246,0.160071,32.39,-423.016725,-423.00883,-423.007886,-423.048448,9
84446,CC12CCC1C(O)C=C2,1.6587,82.99,-0.241,0.0114,0.2525,0.183277,33.84,-387.092465,-387.083971,-387.083027,-387.125094,9
84447,CC12COC1C(O)C=C2,2.942,75.75,-0.2463,0.0081,0.2544,0.160069,31.54,-423.018103,-423.01012,-423.009176,-423.050282,9
84448,CC12OCC1C(O)C=C2,0.9495,75.75,-0.2459,-0.0013,0.2445,0.159378,32.172,-423.017923,-423.009662,-423.008718,-423.050598,9
84449,CC1C=CC2(C)CCC12,0.1681,90.58,-0.2331,0.0253,0.2585,0.206615,35.141,-351.167522,-351.158746,-351.157802,-351.200297,9
84450,CC1C=CC2(C)COC12,1.613,83.6,-0.2403,0.0185,0.2588,0.182919,33.336,-387.092129,-387.083596,-387.082651,-387.124828,9
84451,CC1C=CC2(C)OCC12,1.879,83.11,-0.2363,0.0137,0.25,0.182736,33.53,-387.093223,-387.084674,-387.08373,-387.125946,9
84452,CC1C=CC2(O)CCC12,1.1736,83.33,-0.244,0.0144,0.2585,0.182712,34.186,-387.093809,-387.085113,-387.084169,-387.126675,9
84453,CC1C=CC2(O)COC12,2.3066,76.42,-0.2465,0.0028,0.2492,0.159435,32.081,-423.018109,-423.009924,-423.008979,-423.050466,9
84454,OC1C=CC2(O)CCC12,2.4655,75.74,-0.2471,0.0018,0.249,0.159371,32.871,-423.017866,-423.009515,-423.00857,-423.050388,9
84455,OC1C=CC2(O)COC12,2.4798,68.59,-0.2499,-0.007,0.2428,0.136568,30.275,-458.943288,-458.935652,-458.934708,-458.975136,9
84456,CC1C=CC2(CC12)C#C,1.0121,88.48,-0.2246,0.0119,0.2366,0.158827,33.408,-348.723157,-348.714754,-348.71381,-348.755666,9
84457,CC1C=CC2(CC12)C#N,4.5984,82.48,-0.2507,-0.0058,0.2449,0.148763,31.141,-364.831377,-364.823373,-364.822429,-364.863699,9
84458,CC1C=CC2(CN12)C#C,1.647,84.73,-0.2253,0.0031,0.2283,0.146816,32.564,-364.758151,-364.749898,-364.748954,-364.790523,9
84459,CC1C=CC2(CN12)C#N,5.0887,78.82,-0.2479,-0.0156,0.2323,0.136629,30.401,-380.864548,-380.856672,-380.855728,-380.896735,9
84460,CC1C=CC2(NC12)C#C,1.2253,85.25,-0.2284,0.0019,0.2303,0.14744,32.526,-364.762861,-364.754609,-364.753665,-364.795266,9
84461,CC1C=CC2(NC12)C#N,3.6721,79.35,-0.2563,-0.0175,0.2388,0.137228,30.344,-380.868839,-380.860968,-380.860024,-380.901064,9
84462,CC1C=CC2(OC12)C#C,1.8786,81.08,-0.2473,-0.0129,0.2345,0.134518,31.816,-384.64465,-384.636476,-384.635532,-384.677051,9
84463,CC1C=CC2(OC12)C#N,4.6825,75.21,-0.2711,-0.0333,0.2378,0.124255,29.698,-400.749089,-400.741281,-400.740336,-400.781313,9
84464,CN1C=NC2(CC12)C#C,3.7292,81.8,-0.2143,0.024,0.2383,0.13528,31.837,-380.825596,-380.81711,-380.816166,-380.859095,9
84465,CN1C=NC2(CC12)C#N,6.7033,75.95,-0.2324,0.0056,0.238,0.125141,29.635,-396.932901,-396.924804,-396.92386,-396.96614,9
84466,OC1C=CC2(CC12)C#C,1.3899,80.84,-0.2284,0.0012,0.2296,0.135173,32.233,-384.644287,-384.636062,-384.635118,-384.676737,9
84467,OC1C=CC2(CC12)C#N,4.5683,75.0,-0.256,-0.0163,0.2397,0.125073,29.986,-400.752027,-400.744199,-400.743254,-400.784286,9
84468,OC1C=CC2(NC12)C#C,1.9475,77.05,-0.2356,-0.0112,0.2244,0.124345,30.867,-400.687535,-400.67972,-400.678776,-400.719611,9
84469,OC1C=CC2(NC12)C#N,1.8249,71.37,-0.2608,-0.0311,0.2297,0.114046,28.753,-416.79231,-416.784856,-416.783911,-416.824218,9
84470,OC1C=CC2(OC12)C#C,1.9059,73.03,-0.2519,-0.0269,0.225,0.111338,30.259,-420.566906,-420.559131,-420.558187,-420.599018,9
84471,OC1C=CC2(OC12)C#N,3.0493,67.35,-0.277,-0.0477,0.2293,0.100984,28.205,-436.670054,-436.662625,-436.661681,-436.702005,9
84472,CC1C=CC2(CC12)C=O,3.354,82.52,-0.2375,-0.015,0.2225,0.15915,31.982,-385.90562,-385.897328,-385.896384,-385.938356,9
84473,CC1C=CC2(CN12)C=O,3.2054,78.47,-0.2322,-0.0258,0.2064,0.147118,31.26,-401.940405,-401.932229,-401.931285,-401.973042,9
84474,CC1C=CC2(NC12)C=O,2.8912,79.65,-0.247,-0.0302,0.2168,0.14763,31.111,-401.944255,-401.936124,-401.93518,-401.97687,9
84475,CC1C=CC2(OC12)C=O,3.0104,74.9,-0.2581,-0.0402,0.2179,0.134754,30.528,-421.826094,-421.81799,-421.817045,-421.858772,9
84476,CN1C=NC2(CC12)C=O,4.5313,75.77,-0.2192,-0.0214,0.1978,0.135636,30.502,-418.011318,-418.002952,-418.002007,-418.044728,9
84477,OC1C=CC2(CC12)C=O,2.3147,74.89,-0.2475,-0.0229,0.2246,0.135725,30.72,-421.828234,-421.820206,-421.819262,-421.860793,9
84478,OC1C=CC2(NC12)C=O,1.6067,71.65,-0.2528,-0.0403,0.2125,0.124569,29.497,-437.86818,-437.860481,-437.859536,-437.900445,9
84479,OC1C=CC2(OC12)C=O,1.0807,67.05,-0.2666,-0.0513,0.2153,0.111573,29.012,-457.747737,-457.740021,-457.739077,-457.78012,9
84480,CC1C=CC2(CC2)C1=O,2.4651,82.87,-0.2361,-0.0151,0.221,0.159169,32.317,-385.918589,-385.910195,-385.909251,-385.95157,9
84481,CC1C=CC2(CN2)C1=O,3.7632,79.78,-0.2312,-0.0244,0.2067,0.1478,31.448,-401.953322,-401.945051,-401.944107,-401.986318,9
84482,CC1C=CC2(CO2)C1=O,3.3262,75.5,-0.2421,-0.0377,0.2043,0.135049,30.692,-421.834117,-421.825957,-421.825013,-421.867026,9
84483,CN1C=CC2(C1=O)CC2,2.9093,80.4,-0.2021,-0.0015,0.2006,0.148195,31.484,-401.987506,-401.97916,-401.978215,-402.02037,9
84484,CN1C=CC2(CN2)C1=O,4.2129,77.4,-0.2076,-0.0166,0.191,0.136736,30.669,-418.021278,-418.013044,-418.0121,-418.054117,9
84485,CN1C=CC2(CO2)C1=O,3.9245,73.0,-0.2184,-0.03,0.1884,0.123922,29.925,-437.901114,-437.892976,-437.892032,-437.933918,9
84486,CN1C=NC2(CC2)C1=N,3.2231,80.89,-0.2129,-0.0033,0.2096,0.148845,31.223,-398.145456,-398.1371,-398.136155,-398.178531,9
84487,CN1C=NC2(C1=O)CC2,2.112,76.29,-0.2332,-0.0151,0.2181,0.136993,30.126,-418.051018,-418.042865,-418.041921,-418.083849,9
84488,OC1C=CC2(CC2)C1=O,3.5218,75.61,-0.2346,-0.0291,0.2056,0.135539,31.174,-421.836355,-421.828144,-421.8272,-421.869412,9
84489,OC1C=CC2(CN2)C1=O,4.3635,72.62,-0.237,-0.0355,0.2015,0.124127,30.316,-437.871286,-437.863183,-437.862238,-437.904415,9
84490,OC1C=CC2(CO2)C1=O,3.3069,68.37,-0.2455,-0.0459,0.1996,0.111367,29.565,-457.752346,-457.744356,-457.743412,-457.785305,9
84491,CC1C(O)C=CC11CC1,1.6281,84.45,-0.2341,0.0118,0.2459,0.182957,34.622,-387.089076,-387.080367,-387.079423,-387.122072,9
84492,CC1C(O)C=CC11CN1,0.6532,80.45,-0.2375,0.0044,0.2419,0.171782,33.661,-403.130209,-403.121675,-403.12073,-403.163052,9
84493,CC1C(O)C=CC11CO1,1.4292,76.84,-0.2495,-0.0054,0.2441,0.158941,32.974,-423.013681,-423.005202,-423.004258,-423.046602,9
84494,CC1C=CC2(CC2)C1C,0.1799,91.84,-0.218,0.0261,0.2442,0.206148,36.008,-351.160488,-351.151523,-351.150579,-351.19355,9
84495,CC1C=CC2(CC2)C1O,1.3155,85.24,-0.2274,0.0191,0.2465,0.182578,34.806,-387.089888,-387.081038,-387.080093,-387.123156,9
84496,CC1C=CC2(CN2)C1C,1.4347,88.65,-0.2193,0.0166,0.2359,0.195036,35.029,-367.203994,-367.19517,-367.194225,-367.237096,9
84497,CC1C=CC2(CN2)C1O,2.0601,82.13,-0.2214,0.0157,0.2371,0.171232,33.869,-403.126476,-403.117822,-403.116878,-403.159452,9
84498,CC1C=CC2(CO2)C1C,1.9142,84.39,-0.238,0.0105,0.2485,0.182255,34.303,-387.087655,-387.078903,-387.077959,-387.120838,9
84499,CC1C=CC2(CO2)C1O,3.0719,77.92,-0.241,0.0088,0.2499,0.158524,33.08,-423.009024,-423.000478,-422.999534,-423.041994,9
84500,OC1C=CC2(CC2)C1O,2.3511,77.62,-0.2406,-0.0008,0.2398,0.159965,32.702,-423.019291,-423.011112,-423.010168,-423.051798,9
84501,OC1C=CC2(CN2)C1O,1.9765,74.9,-0.233,0.0012,0.2341,0.148365,31.998,-439.054886,-439.046605,-439.045661,-439.087902,9
84502,OC1C=CC2(CO2)C1O,2.7298,69.71,-0.252,-0.0179,0.2341,0.135806,31.295,-458.940484,-458.932422,-458.931478,-458.97297,9
84503,CC1C=CC23CC(C2)C13,0.2683,88.26,-0.2343,0.0143,0.2486,0.185117,30.803,-349.884232,-349.876923,-349.875979,-349.9155,9
84504,CC1C=CC23CC(O2)C13,1.7411,80.57,-0.2264,-0.0034,0.223,0.160242,29.865,-385.807655,-385.800471,-385.799527,-385.838747,9
84505,OC1C=CC23CC(C2)C13,1.3972,81.24,-0.2435,-0.0004,0.2431,0.16146,29.583,-385.809669,-385.802591,-385.801647,-385.840694,9
84506,OC1C=CC23CC(O2)C13,2.6306,72.86,-0.2396,-0.0174,0.2223,0.137437,27.862,-421.735507,-421.728924,-421.72798,-421.766042,9
84507,OC1C=CC23CN(C2)C13,3.112,77.43,-0.2196,-0.0095,0.2101,0.149608,28.979,-401.827781,-401.820739,-401.819795,-401.858836,9
84508,CC1C=CC23CC12CC3,0.3173,86.86,-0.2138,0.0181,0.2319,0.184263,31.956,-349.927164,-349.919437,-349.918493,-349.958764,9
84509,CC1C=CC23CC12CO3,1.9987,78.94,-0.221,0.0047,0.2257,0.160205,30.37,-385.838219,-385.830768,-385.829824,-385.869635,9
84510,CC1C=CC23CC12OC3,1.5106,79.2,-0.2235,0.008,0.2315,0.160228,30.403,-385.839229,-385.831752,-385.830808,-385.870676,9
84511,CC1C=CC23CCC12N3,1.8153,83.04,-0.206,0.0064,0.2124,0.172916,31.196,-365.966296,-365.958727,-365.957783,-365.997784,9
84512,CC1C=CC23CCC12O3,2.0743,79.14,-0.2277,0.0028,0.2304,0.159828,30.64,-385.849055,-385.84152,-385.840576,-385.880575,9
84513,OC1C=CC23CC12CC3,1.4606,79.67,-0.2174,0.0078,0.2252,0.160644,30.764,-385.849076,-385.841542,-385.840598,-385.880593,9
84514,OC1C=CC23CC12CO3,2.2532,71.91,-0.2245,-0.0053,0.2191,0.136557,29.175,-421.759711,-421.752452,-421.751508,-421.791041,9
84515,OC1C=CC23CC12OC3,2.4164,72.05,-0.2268,-0.0014,0.2254,0.136527,29.251,-421.760001,-421.752696,-421.751752,-421.791389,9
84516,OC1C=CC23CCC12N3,2.0197,75.85,-0.2133,-0.0099,0.2034,0.149535,29.894,-401.890014,-401.882722,-401.881778,-401.92129,9
84517,OC1C=CC23CCC12O3,2.4254,71.97,-0.236,-0.0137,0.2223,0.136373,29.38,-421.771799,-421.764515,-421.763571,-421.803155,9
84518,CC1C=CC2=CCCC12,0.4519,92.67,-0.2044,-0.0112,0.1933,0.185332,31.513,-349.984597,-349.976835,-349.97589,-350.016566,9
84519,CC1C=CC2=CCOC12,1.3175,84.94,-0.2144,-0.0203,0.1941,0.161159,29.986,-385.901528,-385.893928,-385.892984,-385.933436,9
84520,OC1C=CC2=CCCC12,1.3919,85.31,-0.2177,-0.0244,0.1933,0.161988,30.187,-385.91009,-385.902622,-385.901678,-385.941809,9
84521,OC1C=CC2=CCOC12,2.1663,77.13,-0.2266,-0.0299,0.1967,0.137863,28.522,-421.824857,-421.817632,-421.816688,-421.856403,9
84522,CC1C=CC2C(C#C)C12,0.8305,85.85,-0.2225,0.014,0.2365,0.159206,32.849,-348.718788,-348.710515,-348.70957,-348.751163,9
84523,CC1C=CC2C(C#C)N12,1.2104,82.7,-0.2175,0.005,0.2225,0.147083,32.122,-364.754338,-364.746175,-364.745231,-364.786584,9
84524,CC1C=CC2C(C#N)C12,4.1403,80.39,-0.2455,-0.0009,0.2445,0.14906,30.643,-364.828166,-364.820274,-364.81933,-364.860379,9
84525,CC1C=CC2C(C#N)N12,3.068,77.26,-0.2419,-0.0112,0.2307,0.136915,29.939,-380.862108,-380.854337,-380.853393,-380.894152,9
84526,CC1N=CN2C(C#C)C12,1.648,78.12,-0.2369,-0.0081,0.2288,0.136006,30.865,-380.816153,-380.808153,-380.807209,-380.848389,9
84527,CC1N=CN2C(C#N)C12,3.6866,72.83,-0.2632,-0.0257,0.2374,0.125608,28.817,-396.920934,-396.913286,-396.912342,-396.953012,9
84528,OC1C=CC2C(C#C)C12,1.7974,78.11,-0.2335,-0.0003,0.2332,0.136076,31.205,-384.645299,-384.637487,-384.636542,-384.677247,9
84529,OC1C=CC2C(C#N)C12,4.1675,72.69,-0.2535,-0.0164,0.2371,0.12583,29.114,-400.753036,-400.745558,-400.744614,-400.784869,9
84530,CC1C=CC2C(C=O)C12,3.4693,81.54,-0.228,-0.0158,0.2122,0.159543,31.57,-385.897593,-385.889402,-385.888458,-385.930344,9
84531,CC1C=CC2C(C=O)N12,3.3639,78.77,-0.2365,-0.0289,0.2077,0.147432,30.837,-401.932298,-401.924248,-401.923304,-401.964861,9
84532,CC1C=CC2C1N2C=O,3.7279,77.72,-0.2471,-0.008,0.239,0.147865,30.484,-401.952698,-401.944636,-401.943692,-401.985428,9
84533,CC1N=CN2C(C=O)C12,3.4981,73.22,-0.2442,-0.0421,0.2021,0.135922,29.62,-417.991276,-417.983312,-417.982368,-418.023828,9
84534,OC1C=CC2C(C=O)C12,4.4811,74.2,-0.2274,-0.0146,0.2128,0.13594,30.389,-421.81984,-421.811858,-421.810914,-421.852465,9
84535,OC1C=CC2C1N2C=O,2.9205,70.38,-0.2514,-0.0215,0.2299,0.12454,29.143,-437.875836,-437.868101,-437.867157,-437.908291,9
84536,CC1(C)C2C=CC(O)C12,1.7943,83.3,-0.2282,0.0058,0.234,0.182342,35.203,-387.086798,-387.077946,-387.077002,-387.119457,9
84537,CC1(O)C2C=CC(O)C12,1.9538,76.7,-0.2192,0.0071,0.2264,0.158282,34.227,-423.010719,-423.002026,-423.001081,-423.04329,9
84538,CC1C=CC2C1C2(C)C,0.1522,91.55,-0.2211,0.0224,0.2435,0.205544,36.511,-351.166167,-351.156979,-351.156035,-351.1992,9
84539,CC1C=CC2C1C2(C)O,1.2096,84.2,-0.2165,0.0197,0.2362,0.181764,35.436,-387.091335,-387.082405,-387.081461,-387.124155,9
84540,CC1C=CC2C1CC2=O,2.9303,81.39,-0.2286,-0.02,0.2086,0.159644,31.058,-385.916469,-385.908496,-385.907552,-385.949131,9
84541,CC1C=CC2C1NC2=O,3.7809,77.77,-0.2339,0.0079,0.2418,0.149033,30.381,-401.987383,-401.979514,-401.97857,-402.01982,9
84542,CC1C=CC2C1OC2=N,2.8463,78.61,-0.253,0.0042,0.2571,0.149094,29.81,-401.96487,-401.957217,-401.956272,-401.99703,9
84543,CC1C=CC2C1OC2=O,4.2016,73.34,-0.2529,-0.0062,0.2466,0.137127,28.759,-421.869819,-421.862332,-421.861388,-421.901886,9
84544,CC1C=CC2N1CC2=O,2.5504,78.16,-0.2309,-0.0264,0.2045,0.147869,30.168,-401.951414,-401.943626,-401.942682,-401.983788,9
84545,CC1C=CN2C1CC2=O,3.5025,78.37,-0.218,-0.0023,0.2157,0.148694,30.004,-401.974619,-401.966843,-401.965898,-402.007084,9
84546,CC1N=CN2C1CC2=O,2.9473,74.13,-0.2474,-0.0156,0.2318,0.137308,28.844,-418.035398,-418.027786,-418.026842,-418.06785,9
84547,OC1C=CC2C1CC2=O,1.6583,74.05,-0.2365,-0.0277,0.2087,0.136296,29.754,-421.84133,-421.833666,-421.832722,-421.873725,9
84548,OC1C=CC2C1NC2=O,2.4354,70.29,-0.2426,-0.0084,0.2341,0.12574,29.045,-437.911644,-437.904106,-437.903162,-437.943768,9
84549,OC1C=CC2C1OC2=N,2.1115,71.11,-0.262,-0.012,0.25,0.12578,28.477,-437.888172,-437.880846,-437.879902,-437.920025,9
84550,OC1C=CC2C1OC2=O,3.8702,65.96,-0.2632,-0.0218,0.2414,0.113788,27.433,-457.792504,-457.785344,-457.7844,-457.824267,9
84551,OC1C=CN2C1CC2=O,1.9615,70.98,-0.2272,-0.0123,0.2149,0.125171,28.741,-437.898674,-437.891179,-437.890235,-437.930968,9
84552,CC1C=CC2C3CC12C3,0.3456,87.87,-0.2377,0.0166,0.2543,0.184695,30.809,-349.893229,-349.885942,-349.884998,-349.924417,9
84553,CC1C=CC2C3CC12O3,2.0077,80.18,-0.2307,0.0038,0.2345,0.159765,30.043,-385.79807,-385.79081,-385.789866,-385.829299,9
84554,CC1C=CC2N3CC12C3,2.2161,84.01,-0.2147,0.003,0.2177,0.172996,30.123,-365.913746,-365.906536,-365.905592,-365.944914,9
84555,OC1C=CC2C3CC12C3,1.4222,80.25,-0.2396,0.0044,0.2439,0.161376,29.511,-385.81654,-385.809547,-385.808603,-385.847499,9
84556,OC1C=CC2C3CC12O3,2.8047,73.11,-0.2345,-0.0024,0.232,0.136165,28.85,-421.71833,-421.711275,-421.710331,-421.749428,9
84557,OC1C=CC2N3CC12C3,2.9004,76.89,-0.2169,-0.0034,0.2135,0.14937,28.969,-401.834679,-401.827663,-401.826718,-401.865736,9
84558,CC1C=CC2C3CC1C23,0.4161,86.53,-0.2218,0.023,0.2448,0.185353,30.912,-349.94483,-349.937485,-349.93654,-349.976074,9
84559,CC1C=CC2C3OC1C23,1.519,79.56,-0.2182,0.0195,0.2376,0.161134,29.401,-385.863505,-385.856403,-385.855459,-385.894628,9
84560,OC1C=CC2C3C1CN23,0.8876,75.28,-0.2286,-0.0091,0.2196,0.150534,28.738,-401.905765,-401.898776,-401.897832,-401.936866,9
84561,OC1C=CC2C3CC1C23,1.7901,79.08,-0.2296,0.0097,0.2393,0.162001,29.645,-385.869896,-385.862833,-385.861889,-385.900919,9
84562,OC1C=CC2C3CC1N23,1.8246,75.63,-0.2213,0.0048,0.2261,0.150019,28.977,-401.908593,-401.901483,-401.900539,-401.939774,9
84563,OC1C=CC2C3OC1C23,2.5584,72.0,-0.2284,0.0074,0.2359,0.138082,27.836,-421.789332,-421.78265,-421.781706,-421.820101,9
84564,CC1C=CC2C3CC2C13,0.1945,87.66,-0.2295,0.0181,0.2476,0.185565,30.251,-349.9245,-349.917315,-349.916371,-349.95571,9
84565,CC1C=CC2C3OC2C13,2.0764,79.59,-0.2317,0.0063,0.238,0.160924,29.246,-385.835658,-385.828583,-385.827639,-385.866863,9
84566,OC1C=CC2C3CC2C13,1.6062,80.17,-0.2393,0.0034,0.2427,0.162164,29.044,-385.848736,-385.841799,-385.840854,-385.87977,9
84567,OC1C=CC2C3CN2C13,2.2488,76.63,-0.2316,-0.0062,0.2254,0.150681,28.089,-401.876523,-401.869772,-401.868828,-401.90745,9
84568,OC1C=CC2C3OC2C13,1.9223,72.21,-0.237,-0.009,0.228,0.137464,28.054,-421.758636,-421.7518,-421.750856,-421.789666,9
84569,CC1C=CC2C3CC3C12,0.2884,85.78,-0.2342,0.0251,0.2594,0.18486,31.17,-349.934333,-349.926833,-349.925888,-349.965808,9
84570,CC1C=CC2C3OC3C12,1.663,78.7,-0.237,0.0243,0.2613,0.160502,29.642,-385.85803,-385.850741,-385.849797,-385.88943,9
84571,OC1C=CC2C1C1CN21,0.9841,75.46,-0.2299,-0.0049,0.225,0.149749,29.028,-401.899468,-401.892361,-401.891417,-401.930775,9
84572,OC1C=CC2C3CC3C12,1.185,78.84,-0.2403,0.0159,0.2562,0.161282,29.945,-385.857375,-385.85008,-385.849136,-385.888749,9
84573,OC1C=CC2C3CN3C12,2.7742,75.28,-0.2229,0.0066,0.2295,0.149569,29.156,-401.89256,-401.885361,-401.884417,-401.923843,9
84574,OC1C=CC2C3NC3C12,3.047,74.95,-0.2304,0.0191,0.2495,0.150736,28.332,-401.902345,-401.89559,-401.894646,-401.933179,9
84575,OC1C=CC2C3OC3C12,2.7198,71.07,-0.2457,0.0099,0.2556,0.137714,27.803,-421.785903,-421.779148,-421.778204,-421.816825,9
84576,CC1C=CC2C=CCC12,0.2367,87.69,-0.2327,0.0207,0.2534,0.185108,31.424,-349.981184,-349.973383,-349.972439,-350.013571,9
84577,CC1C=CC2N=COC12,1.8075,75.81,-0.2468,0.0083,0.2551,0.150347,28.529,-401.979725,-401.97242,-401.971476,-402.01166,9
84578,CC1N=CN2C=NCC12,0.8637,76.27,-0.2294,0.0049,0.2343,0.151324,28.305,-398.151247,-398.143919,-398.142974,-398.183313,9
84579,OC1C=CC2C=CCC12,1.5173,80.12,-0.2416,0.0073,0.2489,0.162119,29.786,-385.910094,-385.902763,-385.901819,-385.941921,9
84580,OC1C=CC2N=COC12,0.6327,68.29,-0.2574,-0.0028,0.2546,0.127161,27.058,-437.904376,-437.897514,-437.89657,-437.935705,9
84581,CC1C=CC2CC(=O)C12,2.5729,80.35,-0.2371,-0.0196,0.2175,0.159685,31.05,-385.914499,-385.906545,-385.905601,-385.94716,9
84582,CC1C=CC2CC(=O)N12,3.4546,77.3,-0.2389,0.0027,0.2416,0.149001,29.793,-401.977415,-401.969785,-401.968841,-402.009489,9
84583,CC1C=CC2NC(=O)C12,3.4113,76.44,-0.2437,0.0027,0.2464,0.149287,30.237,-401.984639,-401.976859,-401.975915,-402.016926,9
84584,CC1C=CC2OC(=N)C12,2.6548,77.3,-0.2568,-0.0044,0.2525,0.149239,29.78,-401.963273,-401.955631,-401.954687,-401.995462,9
84585,CC1C=CC2OC(=O)C12,4.1694,72.18,-0.2686,-0.0112,0.2575,0.137238,28.748,-421.867941,-421.860456,-421.859512,-421.900037,9
84586,CC1N=CN2CC(=O)C12,1.4484,72.99,-0.2431,-0.0379,0.2052,0.136848,29.043,-418.013313,-418.00563,-418.004686,-418.045787,9
84587,OC1C=CC2CC(=O)C12,3.4629,72.67,-0.2519,-0.0325,0.2194,0.136717,29.392,-421.840195,-421.832782,-421.831838,-421.871998,9
84588,OC1C=CC2NC(=O)C12,4.65,69.8,-0.2419,-0.0049,0.2371,0.125364,29.23,-437.903103,-437.895415,-437.89447,-437.935482,9
84589,OC1C=CC2OC(=N)C12,2.8286,69.64,-0.2671,-0.0144,0.2527,0.126169,28.12,-437.889133,-437.882008,-437.881064,-437.920679,9
84590,OC1C=CC2OC(=O)C12,3.8098,64.69,-0.2788,-0.0234,0.2554,0.113909,27.371,-457.791342,-457.784219,-457.783275,-457.823031,9
84591,CC12CC(C1)C=CC2O,1.5603,82.58,-0.2406,0.0076,0.2482,0.183921,33.396,-387.090634,-387.082551,-387.081606,-387.122447,9
84592,CC12CC(O1)C=CC2O,2.025,75.01,-0.2415,-0.0031,0.2384,0.160031,31.711,-423.016645,-423.008874,-423.00793,-423.048315,9
84593,CC1C=CC2CC1(C)C2,0.2079,89.76,-0.2299,0.0228,0.2527,0.207412,34.584,-351.163091,-351.154788,-351.153843,-351.195052,9
84594,CC1C=CC2CC1(C)O2,1.6244,82.19,-0.2291,0.0088,0.2379,0.183012,33.378,-387.088,-387.079809,-387.078865,-387.11999,9
84595,CC1C=CC2CC1(O)C2,1.2173,82.61,-0.2347,0.0179,0.2526,0.183704,33.496,-387.09299,-387.084912,-387.083968,-387.124758,9
84596,OC1C=CC2CC1(O)C2,2.062,75.36,-0.2462,-0.0005,0.2457,0.160962,31.632,-423.02218,-423.014655,-423.013711,-423.053476,9
84597,CC1C=CC2CC12C#C,0.6943,87.3,-0.2295,0.012,0.2415,0.158818,33.386,-348.723852,-348.715466,-348.714522,-348.75632,9
84598,CC1C=CC2CC12C#N,4.2289,81.53,-0.2519,-0.0043,0.2476,0.14876,31.122,-364.832163,-364.82417,-364.823226,-364.864449,9
84599,CC1C=CC2NC12C#C,1.0246,83.98,-0.2286,0.0047,0.2333,0.147462,32.495,-364.763522,-364.75528,-364.754336,-364.795915,9
84600,CC1C=CC2NC12C#N,3.1866,78.34,-0.2557,-0.0126,0.2432,0.137247,30.323,-380.869654,-380.861789,-380.860845,-380.901871,9
84601,CC1C=CC2OC12C#C,1.8108,79.62,-0.2462,-0.0079,0.2384,0.134565,31.781,-384.645037,-384.636876,-384.635931,-384.677426,9
84602,CC1C=CC2OC12C#N,4.2369,74.07,-0.2708,-0.0262,0.2445,0.124273,29.695,-400.74977,-400.74196,-400.741016,-400.781999,9
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84604,CC1N=CN2CC12C#N,3.5332,73.73,-0.2696,-0.0251,0.2444,0.125366,29.249,-396.924946,-396.917211,-396.916267,-396.957108,9
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84608,NC1C=CC2OC12C#N,3.3346,70.55,-0.2549,-0.032,0.2228,0.113684,29.094,-416.792934,-416.785321,-416.784377,-416.824988,9
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84610,OC1C=CC2CC12C#N,4.7362,74.56,-0.2574,-0.0146,0.2428,0.12501,30.011,-400.752693,-400.744823,-400.743879,-400.784998,9
84611,OC1C=CC2NC12C#C,2.3749,76.52,-0.2351,-0.0086,0.2265,0.124404,30.83,-400.688111,-400.68031,-400.679366,-400.720155,9
84612,OC1C=CC2NC12C#N,4.0401,70.99,-0.2608,-0.0264,0.2344,0.114131,28.69,-416.793104,-416.785669,-416.784724,-416.824978,9
84613,OC1C=CC2OC12C#C,2.1269,72.27,-0.2495,-0.0224,0.2271,0.111388,30.24,-420.567227,-420.559456,-420.558512,-420.599318,9
84614,OC1C=CC2OC12C#N,4.6453,66.82,-0.2762,-0.0413,0.2349,0.101051,28.172,-436.670728,-436.663304,-436.66236,-436.70266,9
84615,CC1C=CC2CC12C=O,2.8396,81.44,-0.2424,-0.024,0.2184,0.159015,31.984,-385.905852,-385.897552,-385.896608,-385.938532,9
84616,CC1C=CC2NC12C=O,2.4383,78.28,-0.2458,-0.0366,0.2092,0.147903,30.968,-401.946574,-401.938505,-401.93756,-401.97899,9
84617,CC1C=CC2OC12C=O,2.2859,73.97,-0.256,-0.0389,0.2171,0.13483,30.473,-421.827292,-421.819226,-421.818281,-421.85989,9
84618,CC1N=CN2CC12C=O,2.6903,72.95,-0.2576,-0.04,0.2176,0.135901,30.061,-418.001355,-417.993337,-417.992393,-418.033956,9
84619,CN1C=NC2CC12C=O,3.6529,75.36,-0.2235,-0.0308,0.1927,0.135965,30.284,-418.009302,-418.001127,-418.000183,-418.042082,9
84620,OC1C=CC2CC12C=O,2.8599,73.97,-0.2511,-0.0298,0.2213,0.135557,30.742,-421.828722,-421.820649,-421.819705,-421.861295,9
84621,OC1C=CC2NC12C=O,2.3795,70.56,-0.2514,-0.0445,0.2068,0.124814,29.343,-437.870824,-437.863158,-437.862214,-437.902956,9
84622,OC1C=CC2OC12C=O,3.4286,66.55,-0.2613,-0.0466,0.2146,0.111621,28.957,-457.748097,-457.740409,-457.739465,-457.780377,9
84623,CC1C=CC2CC1C2=O,2.7995,80.09,-0.2229,-0.0069,0.216,0.160712,30.638,-385.907366,-385.899714,-385.89877,-385.939189,9
84624,CC1C=CC2NC1C2=O,3.2709,76.22,-0.2297,-0.0174,0.2123,0.149332,29.893,-401.944751,-401.937229,-401.936285,-401.976463,9
84625,CC1C=CC2OC1C2=O,2.2932,72.76,-0.2378,-0.0229,0.2149,0.136238,29.351,-421.823859,-421.816338,-421.815394,-421.855706,9
84626,CN1C=NC2CC1C2=O,4.3403,73.97,-0.2105,-0.0195,0.1909,0.137461,28.992,-418.001425,-417.99383,-417.992886,-418.03353,9
84627,OC1C=CC2CC1C2=O,2.7795,72.8,-0.2338,-0.0176,0.2162,0.13733,29.327,-421.832388,-421.82503,-421.824086,-421.86402,9
84628,OC1C=CC2NC1C2=O,2.8943,68.84,-0.2349,-0.0288,0.2061,0.125932,28.582,-437.868541,-437.861309,-437.860364,-437.900077,9
84629,OC1C=CC2OC1C2=O,1.9822,65.53,-0.247,-0.0339,0.2131,0.112875,28.02,-457.746813,-457.739605,-457.738661,-457.778437,9
84630,CC1C=CC2CC1C=C2,0.1173,86.49,-0.2226,0.0084,0.231,0.185893,31.021,-349.973899,-349.966555,-349.965611,-350.005081,9
84631,CC1C=CC2OC1C=C2,1.5735,79.02,-0.2306,-0.002,0.2286,0.161409,29.769,-385.893524,-385.88634,-385.885396,-385.924663,9
84632,OC1C=CC2CC1C=C2,1.6442,78.92,-0.2342,-0.0066,0.2277,0.16257,29.724,-385.899474,-385.892408,-385.891464,-385.930481,9
84633,OC1C=CC2OC1C=C2,2.2459,71.45,-0.2337,-0.0175,0.2162,0.138097,28.446,-421.817388,-421.810496,-421.809551,-421.848332,9
84634,CC1C=CC2CC2C1=O,2.8912,80.96,-0.2293,-0.014,0.2153,0.160427,31.425,-385.91545,-385.907389,-385.906445,-385.948116,9
84635,CC1C=CC2CN2C1=O,3.3361,77.88,-0.2364,-0.0031,0.2333,0.148705,30.371,-401.964933,-401.957109,-401.956165,-401.99713,9
84636,CC1C=CC2NC2C1=O,2.8275,77.33,-0.2302,-0.0219,0.2084,0.149063,30.608,-401.95367,-401.945797,-401.944853,-401.985952,9
84637,CC1C=CC2OC2C1=O,2.6051,73.34,-0.2434,-0.0364,0.2071,0.136232,29.871,-421.835561,-421.82777,-421.826826,-421.867824,9
84638,CC1N=CN2CC2C1=O,2.0948,73.68,-0.2313,-0.036,0.1953,0.136776,29.638,-418.003308,-417.995458,-417.994514,-418.036213,9
84639,CN1C=CC2CC2C1=O,2.9463,79.28,-0.206,0.0009,0.2069,0.149552,30.408,-401.98706,-401.979088,-401.978144,-402.019802,9
84640,CN1C=CC2CN2C1=O,3.7819,76.0,-0.2122,-0.008,0.2041,0.137386,29.63,-418.023741,-418.01577,-418.014826,-418.056699,9
84641,CN1C=CC2NC2C1=O,2.8241,75.88,-0.2124,-0.0093,0.2031,0.138083,29.587,-418.024199,-418.016372,-418.015428,-418.056847,9
84642,CN1C=CC2OC2C1=O,3.4506,72.08,-0.2242,-0.0223,0.2019,0.125279,28.822,-437.906981,-437.899243,-437.898299,-437.939668,9
84643,CN1C=NC2CC2C1=O,1.4211,74.69,-0.2349,-0.0141,0.2208,0.138092,29.244,-418.045662,-418.037896,-418.036952,-418.078176,9
84644,OC1C=CC2CC2C1=O,3.9338,74.02,-0.2331,-0.0335,0.1996,0.136832,30.3,-421.834569,-421.826718,-421.825774,-421.866811,9
84645,OC1C=CC2CN2C1=N,3.4836,75.13,-0.2312,-0.0116,0.2196,0.137858,29.729,-417.986885,-417.979388,-417.978443,-418.018678,9
84646,OC1C=CC2CN2C1=O,3.687,70.44,-0.2517,-0.0109,0.2408,0.125576,28.6,-437.891768,-437.884501,-437.883557,-437.923335,9
84647,OC1C=CC2NC2C1=O,4.4664,69.7,-0.2331,-0.042,0.1911,0.12612,28.782,-437.876394,-437.869099,-437.868155,-437.907978,9
84648,OC1C=CC2OC2C1=O,3.6295,65.76,-0.2449,-0.0573,0.1876,0.113171,28.215,-457.756154,-457.74888,-457.747936,-457.787769,9
84649,CC1C(O)C=CC2CN12,1.7321,79.6,-0.214,0.0099,0.224,0.171613,33.245,-403.118663,-403.110313,-403.109369,-403.151092,9
84650,CC1C2CC2C=CC1O,1.1504,83.5,-0.2301,0.0077,0.2379,0.183918,33.931,-387.092035,-387.083537,-387.082593,-387.124477,9
84651,CC1C2NC2C=CC1O,3.1802,79.27,-0.2353,0.0037,0.239,0.173394,32.211,-403.13891,-403.130982,-403.130038,-403.170786,9
84652,CC1C2OC2C=CC1O,2.6796,75.3,-0.2472,-0.012,0.2352,0.160483,31.64,-423.021361,-423.013461,-423.012517,-423.053273,9
84653,CC1C=CC2CC2C1C,0.3071,90.28,-0.2216,0.0263,0.2479,0.207628,35.075,-351.162299,-351.153639,-351.152695,-351.194877,9
84654,CC1C=CC2CC2C1O,1.4978,83.32,-0.2388,0.0092,0.248,0.183878,33.666,-387.08916,-387.080841,-387.079897,-387.121529,9
84655,CC1C=CC2NC2C1C,1.4518,86.84,-0.2262,0.0176,0.2438,0.196352,34.129,-367.205829,-367.197379,-367.196435,-367.238198,9
84656,CC1C=CC2NC2C1O,1.7246,79.38,-0.2315,0.01,0.2415,0.172956,32.85,-403.132614,-403.124398,-403.123454,-403.164949,9
84657,CC1C=CC2OC2C1C,1.7487,82.73,-0.2382,0.0028,0.241,0.183524,33.407,-387.090664,-387.082297,-387.081353,-387.122994,9
84658,CC1C=CC2OC2C1O,1.4064,75.34,-0.2448,-0.0053,0.2396,0.160142,32.134,-423.016286,-423.008166,-423.007222,-423.048517,9
84659,OC1C=CC2CC2C1O,2.8565,75.8,-0.2397,-0.0057,0.234,0.160886,32.307,-423.019089,-423.010982,-423.010038,-423.051404,9
84660,OC1C=CC2NC2C1O,3.2552,71.76,-0.241,-0.0087,0.2324,0.150541,30.299,-439.067034,-439.059669,-439.058725,-439.09839,9
84661,OC1C=CC2OC2C1O,2.8415,67.84,-0.257,-0.0244,0.2326,0.137535,29.798,-458.948268,-458.94091,-458.939966,-458.979676,9
84662,CC1C=CC2CC2C=C1,0.1659,91.8,-0.2286,0.0216,0.2502,0.184777,32.599,-349.951016,-349.94286,-349.941915,-349.983929,9
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84664,CC1C=CC2OC2C=C1,1.5571,81.96,-0.2313,-0.004,0.2273,0.160796,31.084,-385.875148,-385.867319,-385.866375,-385.907075,9
84665,CN1C=NC2CC2N=C1,2.4947,81.56,-0.2112,-0.0086,0.2026,0.149926,29.983,-398.117385,-398.109388,-398.108444,-398.151072,9
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84667,OC1C=CC2NC2C=C1,3.5401,77.87,-0.2372,-0.0013,0.2359,0.150762,29.703,-401.921194,-401.913989,-401.913045,-401.952347,9
84668,OC1C=CC2OC2C=C1,3.1277,74.15,-0.2503,-0.0152,0.2351,0.137948,29.102,-421.804362,-421.797208,-421.796264,-421.835498,9
84669,CC1C=CC2CC3C2C13,0.3332,86.16,-0.2308,0.0248,0.2556,0.185494,30.866,-349.939629,-349.932222,-349.931277,-349.971051,9
84670,CC1C=CC2OC3C2C13,1.705,78.54,-0.2199,0.0054,0.2253,0.161251,29.385,-385.857243,-385.850126,-385.849182,-385.888431,9
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84675,CC1C=CC2CC=CC12,0.1766,88.18,-0.234,0.0279,0.2619,0.185199,31.28,-349.984464,-349.976741,-349.975796,-350.016653,9
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84678,OC1C=CC2OC=NC12,2.2798,68.44,-0.2557,-0.0032,0.2525,0.127224,26.885,-437.9074,-437.900606,-437.899662,-437.938657,9
84679,CC12CCC1C=CC2O,1.5789,82.55,-0.2402,0.0112,0.2514,0.183143,33.841,-387.092606,-387.084104,-387.08316,-387.125258,9
84680,CC12COC1C=CC2O,0.8391,75.13,-0.2486,-0.0039,0.2447,0.159466,32.038,-423.013765,-423.005512,-423.004568,-423.046478,9
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84682,CC1C=CC2CCC12C,0.1478,89.91,-0.2323,0.0257,0.2579,0.206631,35.061,-351.166874,-351.158156,-351.157212,-351.199548,9
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84684,CC1C=CC2COC12C,1.47,82.92,-0.2389,0.0193,0.2582,0.182798,33.402,-387.095253,-387.086758,-387.085813,-387.127877,9
84685,CC1C=CC2OCC12C,2.0194,82.26,-0.2394,0.0112,0.2507,0.182993,33.291,-387.088498,-387.080012,-387.079068,-387.121173,9
84686,CC1C=CC2OCC12O,0.7527,75.3,-0.2455,0.0074,0.253,0.159287,32.115,-423.014379,-423.006168,-423.005224,-423.046937,9
84687,OC1C=CC2CCC12O,1.486,75.48,-0.2376,0.0061,0.2438,0.159451,32.687,-423.018645,-423.01036,-423.009416,-423.051508,9
84688,OC1C=CC2OCC12O,1.3098,68.1,-0.252,-0.0093,0.2426,0.135832,30.864,-458.937932,-458.929963,-458.929018,-458.970404,9
84689,CC1C=CC2CC1CO2,1.7278,81.98,-0.2343,0.0123,0.2465,0.185767,30.965,-387.109341,-387.101789,-387.100845,-387.140982,9
84690,CC1C=CC2CCC1C2,0.2155,89.4,-0.2331,0.0276,0.2607,0.209866,32.454,-351.19049,-351.182696,-351.181752,-351.222278,9
84691,CC1C=CC2CCC1O2,1.3853,82.26,-0.238,0.0194,0.2574,0.185729,31.026,-387.115972,-387.108387,-387.107443,-387.147657,9
84692,CC1C=CC2COC1C2,1.3559,82.57,-0.2352,0.0204,0.2556,0.185755,30.964,-387.113596,-387.106048,-387.105104,-387.145167,9
84693,CC1C=CC2COC1O2,1.2704,75.37,-0.2427,0.0105,0.2532,0.161639,29.462,-423.041224,-423.033891,-423.032947,-423.072716,9
84694,CC1C=CC2OCC1O2,1.8429,74.63,-0.2425,0.0059,0.2484,0.16177,29.399,-423.038553,-423.031239,-423.030295,-423.070039,9
84695,OC1C=CC2CC1CO2,0.9141,74.64,-0.2439,-0.003,0.2409,0.162352,29.716,-423.035309,-423.028029,-423.027085,-423.066729,9
84696,OC1C=CC2CCC1C2,1.7332,81.96,-0.2462,0.0117,0.2578,0.186437,31.265,-387.116962,-387.109405,-387.10846,-387.148574,9
84697,OC1C=CC2CCC1O2,2.2157,74.63,-0.2439,0.0065,0.2504,0.162634,29.542,-423.042523,-423.035314,-423.034369,-423.073899,9
84698,OC1C=CC2COC1C2,2.7019,75.17,-0.2402,0.0046,0.2449,0.162362,29.749,-423.038606,-423.03131,-423.030366,-423.069983,9
84699,OC1C=CC2COC1O2,2.4811,67.85,-0.248,-0.0028,0.2452,0.138452,28.027,-458.966321,-458.959341,-458.958397,-458.997543,9
84700,OC1C=CC2OCC1O2,0.7561,67.2,-0.2552,-0.0074,0.2478,0.138545,27.979,-458.964007,-458.957036,-458.956092,-458.995237,9
84701,CC1C=CC2CCC=C12,0.1577,89.76,-0.2247,0.0232,0.248,0.184813,31.724,-349.980094,-349.972232,-349.971288,-350.012172,9
84702,CC1C=CC2OCC=C12,1.746,82.4,-0.231,0.0137,0.2447,0.160614,30.21,-385.895547,-385.887849,-385.886905,-385.927623,9
84703,CC1N=CN2CCN=C12,2.6524,79.09,-0.214,-0.0031,0.211,0.150613,28.956,-398.158816,-398.151041,-398.150096,-398.191411,9
84704,CN1C=NC2CCN=C12,1.5087,78.39,-0.2233,-0.0034,0.22,0.150827,28.812,-398.151502,-398.14385,-398.142905,-398.183909,9
84705,OC1C=CC2CCC=C12,1.7129,82.37,-0.2359,0.0084,0.2443,0.161575,30.356,-385.904287,-385.896749,-385.895804,-385.93609,9
84706,OC1C=CC2OCC=C12,0.2873,75.1,-0.2394,0.0003,0.2397,0.137417,28.78,-421.819409,-421.812085,-421.811141,-421.851143,9
84707,OC1C=CN2CCN=C12,2.8853,75.39,-0.2062,-0.0077,0.1985,0.138293,28.889,-418.016638,-418.008999,-418.008055,-418.048917,9
84708,CC1C=CC2CCCC12,0.1763,89.5,-0.2336,0.0292,0.2628,0.209302,32.724,-351.189494,-351.181487,-351.180543,-351.222044,9
84709,CC1C=CC2CCOC12,1.3203,82.72,-0.2378,0.0217,0.2595,0.185202,31.246,-387.115356,-387.107475,-387.10653,-387.147828,9
84710,CC1C=CC2COCC12,1.5984,82.42,-0.2417,0.0201,0.2618,0.185391,31.208,-387.108138,-387.10025,-387.099306,-387.140582,9
84711,CC1C=CC2OCCC12,1.6966,82.13,-0.2429,0.019,0.2619,0.185578,31.092,-387.112212,-387.104463,-387.103519,-387.144521,9
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84713,OC1C=CC2CCCC12,1.6151,82.62,-0.2479,0.012,0.2599,0.186009,31.417,-387.115735,-387.107954,-387.10701,-387.148437,9
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84715,OC1C=CC2COCC12,2.331,75.08,-0.2486,0.0103,0.259,0.162763,29.192,-423.038875,-423.031673,-423.030729,-423.070457,9
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84717,OC1C=CC2OCOC12,1.4027,67.64,-0.2565,-0.0001,0.2564,0.138376,27.921,-458.96731,-458.960188,-458.959244,-458.999036,9
84718,CC1=CC=CC(O)C=C1,1.7969,87.83,-0.2207,-0.0371,0.1835,0.160132,33.0,-385.909132,-385.900571,-385.899626,-385.942128,9
84719,CC1C=CC=C(C)C=C1,0.2377,94.82,-0.2057,-0.0273,0.1784,0.18352,34.335,-349.983356,-349.974566,-349.973622,-350.01631,9
84720,CC1=CC(O)C=CC=C1,1.8067,87.21,-0.224,-0.04,0.184,0.160158,33.005,-385.908653,-385.900078,-385.899134,-385.941624,9
84721,CC1C=CC=CC(C)=C1,0.2357,94.13,-0.2086,-0.0301,0.1785,0.183576,34.346,-349.982469,-349.973679,-349.972735,-350.015368,9
84722,CC1C=CC=CC2CC12,0.548,90.58,-0.2045,-0.0196,0.1849,0.184669,32.678,-349.957372,-349.949266,-349.948322,-349.98986,9
84723,CC1C=CC=CC2NC12,1.5837,87.32,-0.2061,-0.0221,0.184,0.173143,31.864,-365.996907,-365.98887,-365.987926,-366.029765,9
84724,CC1C=CC=CC2OC12,1.6909,83.16,-0.2185,-0.0312,0.1873,0.160347,31.084,-385.881434,-385.873579,-385.872635,-385.913675,9
84725,OC1C=CC=CC2CC12,0.9481,83.24,-0.2102,-0.0244,0.1859,0.160943,31.563,-385.881165,-385.873258,-385.872314,-385.913537,9
84726,OC1C=CC=CC2NC12,1.7786,80.95,-0.2186,-0.0338,0.1847,0.150404,30.228,-401.923826,-401.916204,-401.915259,-401.956066,9
84727,OC1C=CC=CC2OC12,1.6513,77.11,-0.2281,-0.0456,0.1825,0.137384,29.58,-421.806614,-421.799031,-421.798087,-421.838996,9
84728,CC1=CC=CC=CC1O,1.4781,87.91,-0.2182,-0.0388,0.1794,0.160316,32.816,-385.911009,-385.902551,-385.901607,-385.943748,9
84729,CC1C=CC=CC=C1C,0.6226,94.61,-0.2038,-0.0296,0.1742,0.18372,34.169,-349.984534,-349.975845,-349.974901,-350.017263,9
84730,CC1C=CC=CCC1=O,2.2578,84.36,-0.236,-0.0307,0.2052,0.159423,32.342,-385.928577,-385.920184,-385.91924,-385.961673,9
84731,CC1C=CC=CNC1=O,2.8113,81.7,-0.2102,-0.0256,0.1846,0.149961,31.184,-402.002515,-401.994453,-401.993509,-402.034923,9
84732,CN1C=CC=CCC1=O,2.7718,83.0,-0.2119,-0.0236,0.1883,0.149399,30.851,-401.999464,-401.991324,-401.99038,-402.032239,9
84733,CN1C=CC=CNC1=O,1.9328,79.37,-0.1959,-0.0253,0.1706,0.138123,30.552,-418.05697,-418.048784,-418.04784,-418.089946,9
84734,OC1C=CC=CCC1=O,2.7585,76.87,-0.2409,-0.0391,0.2018,0.136182,30.569,-421.856094,-421.848246,-421.847302,-421.888545,9
84735,OC1C=CC=CNC1=O,3.8926,74.72,-0.2226,-0.0365,0.1861,0.126283,29.976,-437.924933,-437.917136,-437.916192,-437.957053,9
84736,CC1C=CCC(=O)C1=O,4.1998,74.38,-0.2356,-0.0759,0.1597,0.135015,31.234,-421.864883,-421.856307,-421.855363,-421.899119,9
84737,CC1C=CNC(=N)C1=O,5.0199,78.71,-0.2152,-0.0546,0.1606,0.136489,31.633,-418.040079,-418.031641,-418.030696,-418.073787,9
84738,CN1C=CCC(=O)C1=N,3.569,78.98,-0.2088,-0.0636,0.1452,0.136918,30.822,-418.045781,-418.037366,-418.036422,-418.079475,9
84739,OC1C=CCC(=O)C1=O,5.0254,67.46,-0.2361,-0.0807,0.1554,0.111358,30.173,-457.782726,-457.774309,-457.773365,-457.816649,9
84740,CC1C(O)C=CCC1=O,2.8751,76.65,-0.2416,-0.0187,0.2229,0.158884,33.523,-423.060243,-423.051355,-423.050411,-423.093791,9
84741,CC1C(O)C=CNC1=O,3.3424,74.12,-0.2288,-0.0168,0.212,0.148486,32.816,-439.135192,-439.126527,-439.125583,-439.168399,9
84742,CC1C=CCC(=O)C1C,2.5988,83.56,-0.235,-0.0106,0.2245,0.182405,34.738,-387.134419,-387.125328,-387.124384,-387.168041,9
84743,CC1C=CCC(=O)C1O,1.4913,77.2,-0.2341,-0.0205,0.2137,0.158859,33.533,-423.055864,-423.047004,-423.04606,-423.089335,9
84744,CC1C=CCC(=O)N1C,3.5215,81.83,-0.2344,0.014,0.2484,0.171547,33.649,-403.199642,-403.190568,-403.189624,-403.233794,9
84745,CC1C=CNC(=O)C1C,2.8924,80.84,-0.2162,-0.0029,0.2133,0.171976,34.069,-403.208727,-403.199862,-403.198918,-403.24199,9
84746,CC1C=CNC(=O)C1O,3.5165,73.63,-0.2278,-0.015,0.2128,0.148888,32.242,-439.138103,-439.129797,-439.128853,-439.170706,9
84747,CC1C=CNC(=O)N1C,3.0865,78.08,-0.2103,0.0153,0.2256,0.160511,33.335,-419.265744,-419.256735,-419.255791,-419.299772,9
84748,CC1N=CNC(=N)C1O,2.6796,76.28,-0.2395,-0.0123,0.2271,0.149223,32.484,-435.288741,-435.280219,-435.279275,-435.321686,9
84749,CC1N=CNC(=O)C1O,2.5377,69.52,-0.2568,-0.0317,0.2251,0.137305,31.205,-455.195181,-455.187003,-455.186059,-455.227724,9
84750,CC1N=COC(=O)C1C,2.3214,72.39,-0.2747,-0.0265,0.2482,0.147662,31.87,-439.139061,-439.130515,-439.129571,-439.17217,9
84751,CC1N=COC(=O)C1N,1.411,69.46,-0.2521,-0.0307,0.2214,0.136902,31.384,-455.182366,-455.173956,-455.173012,-455.215302,9
84752,CC1N=COC(=O)C1O,1.4488,66.11,-0.274,-0.0341,0.2399,0.124133,30.512,-475.060463,-475.052208,-475.051264,-475.093359,9
84753,OC1C=CCC(=O)C1O,3.7292,69.52,-0.2424,-0.024,0.2183,0.135417,32.173,-458.985004,-458.97638,-458.975436,-459.018483,9
84754,OC1C=CNC(=O)C1O,4.6741,67.16,-0.2365,-0.0268,0.2097,0.125253,31.218,-475.057612,-475.049429,-475.048485,-475.090314,9
84755,CC1C=CC(=O)NC=N1,1.7261,78.1,-0.2504,-0.0512,0.1991,0.138034,30.214,-418.051352,-418.043281,-418.042336,-418.084832,9
84756,CC1C=CC(=O)OC=N1,3.2892,73.49,-0.2654,-0.0602,0.2052,0.124698,29.497,-437.920387,-437.912337,-437.911393,-437.953978,9
84757,CC1C=CCC(=O)C=C1,3.5991,84.24,-0.2303,-0.0499,0.1804,0.159586,32.299,-385.920496,-385.912118,-385.911174,-385.953608,9
84758,CC1C=CNC(=O)C=C1,3.4126,83.06,-0.2168,-0.0418,0.175,0.149821,31.267,-401.993907,-401.985673,-401.984729,-402.02743,9
84759,OC1C=CCC(=O)C=C1,2.0846,76.83,-0.238,-0.0579,0.1801,0.136102,31.01,-421.843408,-421.835276,-421.834332,-421.87656,9
84760,OC1C=CNC(=O)C=C1,2.2465,76.25,-0.2288,-0.05,0.1788,0.126578,29.864,-437.918749,-437.910881,-437.909937,-437.951679,9
84761,CC1(CC=CC1O)C#C,1.9186,82.08,-0.2442,0.0065,0.2506,0.157921,35.211,-385.864911,-385.855894,-385.85495,-385.89821,9
84762,CC1(CC=CC1O)C#N,5.0519,76.74,-0.2661,-0.0085,0.2576,0.147772,33.045,-401.973706,-401.965057,-401.964113,-402.006847,9
84763,CC1C=CCC1(C)C#C,0.5879,89.11,-0.2406,0.0209,0.2614,0.181223,36.595,-349.939129,-349.929837,-349.928893,-349.972426,9
84764,CC1C=CCC1(C)C#N,4.0283,83.68,-0.2558,0.0068,0.2627,0.171128,34.422,-366.048514,-366.039594,-366.03865,-366.08164,9
84765,CC1C=CCC1(N)C#N,4.4034,80.43,-0.2579,0.0025,0.2604,0.159823,34.148,-382.091032,-382.082132,-382.081188,-382.124167,9
84766,CC1C=CCC1(O)C#C,1.1134,82.38,-0.2414,0.0229,0.2644,0.157185,35.578,-385.865674,-385.856445,-385.855501,-385.899092,9
84767,CC1C=CCC1(O)C#N,3.2793,77.11,-0.258,0.0072,0.2652,0.146986,33.432,-401.972815,-401.964002,-401.963058,-402.005979,9
84768,CC1N=CNC1(C)C#C,2.3066,81.57,-0.2265,0.0184,0.245,0.158639,34.987,-382.051498,-382.042439,-382.041495,-382.084795,9
84769,CC1N=CNC1(C)C#N,3.7166,76.56,-0.2435,0.0089,0.2525,0.148211,32.998,-398.159197,-398.150478,-398.149534,-398.192246,9
84770,CC1N=COC1(C)C#C,1.531,77.83,-0.2513,0.0174,0.2688,0.145916,33.938,-401.933863,-401.924872,-401.923928,-401.967681,9
84771,CC1N=COC1(C)C#N,3.2546,72.61,-0.2722,-0.0025,0.2697,0.135501,31.941,-418.039052,-418.030353,-418.029409,-418.073006,9
84772,CN1C=NCC1(C)C#N,3.6621,77.29,-0.2263,0.0141,0.2405,0.147743,32.859,-398.152398,-398.14328,-398.142336,-398.186388,9
84773,NC1(CC=CC1O)C#N,3.8407,73.53,-0.2661,-0.0034,0.2627,0.137192,32.216,-418.021102,-418.012644,-418.011699,-418.054215,9
84774,NC1C=CCC1(N)C#N,5.7818,77.07,-0.2483,-0.0036,0.2447,0.149352,33.58,-398.136809,-398.128032,-398.127087,-398.169945,9
84775,NC1C=CCC1(O)C#N,3.0292,73.79,-0.2471,0.0017,0.2488,0.136415,32.853,-418.018901,-418.010274,-418.00933,-418.051889,9
84776,OC1C=CCC1(O)C#C,0.9317,75.16,-0.2518,0.0049,0.2566,0.134475,33.616,-421.794142,-421.785369,-421.784425,-421.827472,9
84777,OC1C=CCC1(O)C#N,3.9315,69.91,-0.2668,-0.0052,0.2615,0.123526,32.106,-437.898532,-437.889964,-437.88902,-437.931543,9
84778,CC1(CC=CC1O)C=O,2.1286,76.4,-0.2505,-0.0231,0.2273,0.157981,33.885,-423.045959,-423.03695,-423.036006,-423.079746,9
84779,CC1C=CCC1(C)C=O,2.5314,83.36,-0.2404,-0.0184,0.222,0.181255,35.272,-387.117667,-387.108369,-387.107425,-387.151745,9
84780,CC1C=CCC1(O)C=O,2.728,76.37,-0.247,-0.0298,0.2172,0.157272,34.264,-423.047064,-423.037896,-423.036951,-423.081148,9
84781,CC1N=COC1(C)C=O,2.3373,71.68,-0.2522,-0.0392,0.213,0.145927,32.759,-439.114431,-439.105435,-439.104491,-439.148614,9
84782,OC1C=CCC1(O)C=O,3.3909,68.98,-0.2532,-0.0353,0.2179,0.134341,32.468,-458.97312,-458.964515,-458.963571,-459.006484,9
84783,CC1C=CCC11CCC1,0.0877,89.75,-0.2349,0.0276,0.2625,0.207119,34.308,-351.161056,-351.152495,-351.151551,-351.193895,9
84784,CC1C=CCC11CCO1,1.6433,82.85,-0.2367,0.0263,0.263,0.182983,32.837,-387.088354,-387.07984,-387.078896,-387.121794,9
84785,CC1C=CCC11COC1,1.9503,82.34,-0.2416,0.0186,0.2602,0.183364,32.463,-387.079883,-387.071435,-387.070491,-387.113228,9
84786,CC1N=COC11CCC1,1.7742,78.43,-0.242,0.0259,0.2679,0.172185,31.583,-403.161669,-403.153521,-403.152577,-403.194801,9
84787,CC1N=COC11COC1,0.2975,71.22,-0.254,0.0153,0.2694,0.148265,29.804,-439.07775,-439.069743,-439.068798,-439.111146,9
84788,OC1C=CCC11CCC1,1.6192,82.73,-0.2496,0.0115,0.261,0.183827,32.969,-387.088204,-387.079921,-387.078977,-387.120976,9
84789,OC1C=CCC11CCO1,2.0388,75.77,-0.2327,0.0075,0.2402,0.159783,31.446,-423.014351,-423.006161,-423.005217,-423.047543,9
84790,OC1C=CCC11COC1,3.1288,75.4,-0.2426,0.0018,0.2444,0.160151,31.085,-423.006356,-422.998241,-422.997297,-423.03942,9
84791,CC(=O)C1CC=CC1O,2.2044,76.35,-0.2435,-0.011,0.2326,0.158262,33.596,-423.057994,-423.048792,-423.047848,-423.093057,9
84792,CC1C=CCC1C(C)=O,2.4553,83.46,-0.2366,-0.0101,0.2265,0.181718,34.971,-387.128584,-387.119182,-387.118237,-387.163073,9
84793,CC1C=CCC1C(N)=O,3.3081,79.97,-0.2357,0.0244,0.2601,0.171409,34.667,-403.201057,-403.191698,-403.190754,-403.235565,9
84794,CC1C=CCN1C(C)=O,3.5755,81.4,-0.23,0.0109,0.2409,0.170632,34.012,-403.198891,-403.18972,-403.188776,-403.232772,9
84795,CC1C=CCN1C(N)=O,3.7618,77.81,-0.2269,0.0117,0.2386,0.160229,33.528,-419.261306,-419.252419,-419.251474,-419.294828,9
84796,CC1[NH+]=CNC1C([O-])=O,5.3831,68.42,-0.2377,0.0011,0.2388,0.137564,30.421,-455.198685,-455.190514,-455.18957,-455.231921,9
84797,CC1N=COC1C(C)=O,3.0327,72.32,-0.2459,-0.0262,0.2196,0.146452,32.289,-439.118642,-439.109579,-439.108634,-439.153435,9
84798,CC1N=COC1C(N)=O,4.2736,68.7,-0.2444,0.0101,0.2545,0.13644,31.822,-455.190501,-455.18174,-455.180796,-455.224593,9
84799,CN1C=[NH+]CC1C([O-])=O,10.5232,73.5,-0.188,-0.042,0.146,0.136509,31.272,-455.163591,-455.154836,-455.153892,-455.19817,9
84800,NC(=O)C1CC=CC1O,2.6504,73.25,-0.2374,0.0029,0.2403,0.148928,32.493,-439.125684,-439.117145,-439.116201,-439.15932,9
84801,[NH3+]C1C=CCC1C([O-])=O,6.2828,72.94,-0.244,-0.0023,0.2417,0.14977,30.834,-439.130656,-439.122553,-439.121609,-439.163952,9
84802,CC1C=CCC1C1CC1,0.1352,90.37,-0.2344,0.0292,0.2637,0.206888,34.875,-351.157257,-351.148333,-351.147388,-351.190999,9
84803,CC1C=CCC1C1CO1,1.604,82.82,-0.2371,0.0272,0.2643,0.18316,32.986,-387.079671,-387.071076,-387.070132,-387.113034,9
84804,CC1C=CCC1N1CC1,0.9859,87.5,-0.2308,0.0276,0.2584,0.195071,33.842,-367.1929,-367.184154,-367.183209,-367.22641,9
84805,CC1N=COC1C1CC1,1.9446,79.03,-0.2429,0.0265,0.2693,0.172084,32.075,-403.153706,-403.145186,-403.144242,-403.187651,9
84806,CC1N=COC1C1CN1,1.7259,74.65,-0.2477,0.0153,0.263,0.16102,30.964,-419.193239,-419.184918,-419.183974,-419.226994,9
84807,CC1N=COC1C1CO1,2.6643,71.31,-0.2484,0.0213,0.2696,0.148258,30.14,-439.074203,-439.066088,-439.065144,-439.107406,9
84808,OC1C=CCC1C1CC1,1.6472,82.94,-0.2421,0.0188,0.2609,0.183519,33.595,-387.083089,-387.074481,-387.073537,-387.116366,9
84809,OC1C=CCC1C1CO1,2.413,75.49,-0.2499,0.0144,0.2643,0.160037,31.532,-423.007799,-422.999561,-422.998616,-423.040924,9
84810,OC1C=CCC1N1CC1,2.0227,80.07,-0.2385,0.0215,0.26,0.172083,32.156,-403.120728,-403.112454,-403.11151,-403.153908,9
84811,CC1C=CCC1CC#C,0.6962,89.03,-0.2392,0.0245,0.2636,0.182056,35.4,-349.937244,-349.928012,-349.927068,-349.97126,9
84812,CC1C=CCC1CC#N,4.0913,83.9,-0.2505,0.0134,0.2639,0.171899,33.255,-366.04639,-366.037534,-366.03659,-366.080253,9
84813,CC1C=CCN1CC#N,3.2553,80.95,-0.2253,0.0107,0.2361,0.159545,32.684,-382.082754,-382.073886,-382.072942,-382.116777,9
84814,CC1N=COC1CC#C,1.2617,77.78,-0.2475,0.0192,0.2667,0.146918,32.701,-401.931636,-401.922736,-401.921792,-401.966063,9
84815,CC1N=COC1CC#N,3.3487,72.73,-0.2649,0.0055,0.2704,0.13667,30.589,-418.039134,-418.030625,-418.029681,-418.073285,9
84816,OC1C=CCC1CC#C,1.6624,81.82,-0.2527,0.0064,0.2591,0.158729,34.042,-385.865176,-385.856226,-385.855282,-385.899063,9
84817,OC1C=CCC1CC#N,3.9711,76.82,-0.2683,-0.0055,0.2628,0.14854,31.901,-401.974504,-401.965937,-401.964992,-402.008213,9
84818,CC1C=CCC1CC=O,2.7167,84.18,-0.2448,-0.0191,0.2257,0.181865,34.189,-387.115061,-387.105797,-387.104853,-387.149904,9
84819,CC1C=CCC1NC=O,3.5497,81.43,-0.2463,0.0137,0.26,0.171628,33.374,-403.190896,-403.181911,-403.180967,-403.225442,9
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84959,CC1NC(=N)C(=O)C1C,4.3089,78.02,-0.2337,-0.0558,0.1779,0.159867,33.769,-419.252552,-419.243612,-419.242668,-419.286088,9
84960,CC1NC(=N)C(=O)C1O,2.5787,71.06,-0.2419,-0.0696,0.1722,0.136289,32.418,-455.176004,-455.16737,-455.166426,-455.209188,9
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84964,CC1OC(=N)C(=O)C1O,3.0121,67.35,-0.2677,-0.0793,0.1884,0.123415,31.239,-475.048339,-475.039898,-475.038954,-475.081466,9
84965,CC1OC(=O)C(=O)C1C,5.3357,68.69,-0.2507,-0.0791,0.1715,0.13481,31.792,-459.023389,-459.014713,-459.013769,-459.05691,9
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84967,OC1CC(=O)C(=O)C1O,2.7368,61.67,-0.2405,-0.1014,0.139,0.111119,31.082,-494.919918,-494.91149,-494.910545,-494.953216,9
84968,CC1CC(=O)C(=O)C=C1,5.5664,77.05,-0.234,-0.0854,0.1486,0.135673,30.895,-421.873073,-421.864781,-421.863836,-421.906318,9
84969,CC1NC(=N)C(=O)C=C1,5.3389,79.82,-0.2294,-0.0736,0.1557,0.137496,30.928,-418.05008,-418.041872,-418.040928,-418.083374,9
84970,CC1NC(=O)C(=O)C=C1,6.8144,74.84,-0.2396,-0.0763,0.1633,0.125078,30.111,-437.944964,-437.936875,-437.935931,-437.978092,9
84971,CC1OC(=N)C(=O)C=C1,5.1833,75.52,-0.2577,-0.0842,0.1736,0.12457,29.827,-437.920227,-437.912148,-437.911204,-437.95373,9
84972,OC1CC(=O)C(=O)C=C1,5.4997,69.64,-0.2396,-0.09,0.1496,0.111907,29.819,-457.794174,-457.786067,-457.785122,-457.82728,9
84973,CC1CC(=O)C(=C1)C#C,3.5561,86.19,-0.2412,-0.0553,0.1859,0.134541,32.556,-384.703935,-384.695186,-384.694242,-384.737791,9
84974,CC1CC(=O)C(=C1)C#N,6.5001,79.46,-0.2629,-0.0787,0.1841,0.124311,30.418,-400.807523,-400.799148,-400.798204,-400.841182,9
84975,CC1NC(=O)C(=C1)C#C,4.2846,82.4,-0.2461,-0.0466,0.1996,0.123533,32.172,-400.77219,-400.763549,-400.762605,-400.805601,9
84976,CC1NC(=O)C(=C1)C#N,7.3634,75.76,-0.2675,-0.0718,0.1957,0.113347,29.994,-416.875332,-416.867095,-416.866151,-416.908463,9
84977,CC1OC(=N)C(=C1)C#C,3.3709,83.7,-0.2422,-0.0487,0.1935,0.123487,31.544,-400.748268,-400.739898,-400.738954,-400.781222,9
84978,CC1OC(=N)C(=C1)C#N,6.1548,77.32,-0.2682,-0.0736,0.1946,0.113184,29.453,-416.851061,-416.843053,-416.842109,-416.88384,9
84979,CC1OC(=O)C(=C1)C#C,4.5873,78.3,-0.2592,-0.0606,0.1986,0.111358,30.553,-420.650602,-420.642384,-420.641439,-420.683475,9
84980,CC1OC(=O)C(=C1)C#N,6.5196,71.83,-0.2929,-0.0865,0.2065,0.101073,28.441,-436.752108,-436.744255,-436.743311,-436.784803,9
84981,OC1CC(=O)C(=C1)C#C,3.8406,78.6,-0.2466,-0.0626,0.184,0.110932,31.365,-420.624369,-420.615878,-420.614934,-420.657831,9
84982,OC1CC(=O)C(=C1)C#N,6.1838,72.0,-0.2686,-0.0863,0.1823,0.100634,29.268,-436.72697,-436.718844,-436.7179,-436.760241,9
84983,CC1(C)CC(O)CC1=O,2.0789,78.21,-0.2353,-0.0164,0.2188,0.180885,36.687,-424.266901,-424.257274,-424.25633,-424.300977,9
84984,CC1(O)CC(O)CC1=O,2.8411,70.86,-0.2409,-0.0277,0.2132,0.157486,35.169,-460.195538,-460.186335,-460.185391,-460.22951,9
84985,CC1CC(=O)C(C)(C)C1,2.6796,85.47,-0.2318,-0.0116,0.2202,0.204408,37.886,-388.343937,-388.334046,-388.333101,-388.378204,9
84986,CC1CC(=O)C(C)(C)O1,1.7167,78.32,-0.241,-0.0224,0.2186,0.179919,36.647,-424.268866,-424.259072,-424.258128,-424.303388,9
84987,CC1CC(=O)C(C)(O)C1,2.6116,78.27,-0.243,-0.0258,0.2172,0.180914,36.521,-424.271683,-424.262149,-424.261205,-424.305682,9
84988,CC1CC(C)(C)C(=N)O1,2.967,82.88,-0.2509,0.0354,0.2863,0.193855,36.68,-404.390442,-404.380828,-404.379884,-404.424533,9
84989,CC1CC(C)(C)C(=O)N1,3.6416,82.21,-0.2345,0.0399,0.2744,0.19415,37.015,-404.415469,-404.405748,-404.404804,-404.449642,9
84990,CC1CC(C)(C)C(=O)O1,4.1572,77.88,-0.2583,0.0194,0.2777,0.181728,35.712,-424.293203,-424.283726,-424.282782,-424.327183,9
84991,CC1CC(C)(O)C(=N)O1,1.8497,76.08,-0.2584,0.022,0.2803,0.170492,35.289,-440.32078,-440.311621,-440.310677,-440.354174,9
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84993,CC1CC(C)(O)C(=O)O1,3.1112,71.16,-0.258,0.0063,0.2643,0.158257,34.366,-460.221432,-460.212377,-460.211433,-460.254806,9
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84995,CC1OC(=O)C(C)(C)O1,2.913,71.62,-0.2652,0.0084,0.2736,0.156975,34.545,-460.225989,-460.216629,-460.215684,-460.259872,9
84996,CC1(CN(CC1=O)C)C,2.6012,83.05,-0.2215,-0.0155,0.2061,0.192722,36.804,-404.37706,-404.367316,-404.366371,-404.411066,9
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84999,CC1=C(N)C(O)CC1=O,4.4268,78.33,-0.2182,-0.0178,0.2004,0.147386,34.461,-439.139322,-439.130012,-439.129068,-439.173618,9
85000,CC1CC(=O)C(C)=C1C,3.747,87.72,-0.2292,-0.0318,0.1974,0.180816,36.263,-387.154982,-387.144898,-387.143954,-387.191108,9
85001,CC1CC(=O)C(C)=C1N,5.5939,85.36,-0.2104,-0.0068,0.2036,0.170463,36.121,-403.214053,-403.204276,-403.203332,-403.248832,9
85002,CC1NC(=O)C(C)=C1C,4.2304,83.59,-0.2356,-0.0124,0.2232,0.169681,36.029,-403.223438,-403.213371,-403.212426,-403.258943,9
85003,CC1NC(=O)C(C)=C1N,5.5456,80.76,-0.2102,0.0035,0.2137,0.159401,35.629,-419.276053,-419.266481,-419.265537,-419.310031,9
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85007,CC1OC(=O)C(C)=C1N,6.4375,76.97,-0.2227,-0.0078,0.2149,0.146972,34.275,-439.1583,-439.148931,-439.147987,-439.192426,9
85008,CC1C(=O)CC(O)C1=O,1.3942,68.61,-0.2519,-0.0512,0.2007,0.133851,32.485,-459.012808,-459.003923,-459.002979,-459.04678,9
85009,CC1C(=O)CN(C)C1=O,2.2953,73.7,-0.2444,-0.0347,0.2097,0.146726,32.757,-439.155047,-439.145836,-439.144892,-439.189484,9
85010,CC1CC(=N)N(C)C1=O,0.2391,78.8,-0.2534,-0.0036,0.2497,0.160142,33.137,-419.279839,-419.270804,-419.269859,-419.313876,9
85011,CC1CC(=O)C(C)C1=O,2.0251,75.58,-0.2394,-0.0397,0.1997,0.157174,34.068,-423.088984,-423.079579,-423.078634,-423.123753,9
85012,CC1CC(=O)C(O)C1=O,3.7302,68.95,-0.2459,-0.0537,0.1922,0.133927,32.423,-459.006896,-458.998053,-458.997109,-459.040843,9
85013,CC1CC(=O)N(C)C1=N,0.6064,78.53,-0.2532,-0.0032,0.25,0.160115,33.131,-419.279823,-419.270795,-419.269851,-419.314053,9
85014,CC1CC(=O)N(C)C1=O,1.5096,73.72,-0.2556,-0.0154,0.2402,0.147687,32.346,-439.183324,-439.174184,-439.17324,-439.218276,9
85015,CC1NC(=N)C(O)C1=O,4.9593,70.83,-0.2419,-0.0342,0.2077,0.135392,32.802,-455.174247,-455.16542,-455.164476,-455.207911,9
85016,CC1NC(=N)N(C)C1=O,3.012,75.72,-0.2389,0.0036,0.2425,0.148706,33.021,-435.336225,-435.327166,-435.326222,-435.370035,9
85017,CC1NC(=O)C(C)C1=O,2.5025,72.75,-0.2442,-0.0351,0.2091,0.146732,33.291,-439.160743,-439.15155,-439.150606,-439.195191,9
85018,CC1NC(=O)C(O)C1=O,3.9946,65.97,-0.2537,-0.0406,0.2131,0.123328,31.749,-475.077607,-475.068943,-475.067999,-475.111138,9
85019,CC1NC(=O)N(C)C1=N,1.0731,74.88,-0.2425,0.0085,0.251,0.148685,33.0,-435.341336,-435.332256,-435.331312,-435.375224,9
85020,CC1NC(=O)N(C)C1=O,2.1128,70.33,-0.2602,-0.0056,0.2546,0.1363,32.154,-455.244731,-455.235604,-455.23466,-455.279266,9
85021,CC1OC(=N)C(C)C1=O,1.5695,73.6,-0.2554,-0.0399,0.2155,0.146412,32.921,-439.134622,-439.125563,-439.124619,-439.168924,9
85022,CC1OC(=N)C(O)C1=O,3.1704,66.82,-0.2555,-0.0458,0.2096,0.122847,31.532,-475.051586,-475.042972,-475.042028,-475.085112,9
85023,CC1OC(=N)N(C)C1=N,0.4525,76.66,-0.2391,0.0081,0.2471,0.148346,32.592,-435.313656,-435.3047,-435.303756,-435.34754,9
85024,CC1OC(=N)N(C)C1=O,1.2948,72.0,-0.2564,-0.0058,0.2506,0.136255,31.62,-455.217282,-455.208467,-455.207523,-455.251022,9
85025,CC1OC(=O)C(C)C1=O,1.9402,68.62,-0.258,-0.0468,0.2112,0.134172,32.023,-459.036218,-459.02726,-459.026316,-459.070456,9
85026,CC1OC(=O)C(O)C1=O,2.4736,62.02,-0.265,-0.0542,0.2108,0.110635,30.608,-494.951247,-494.942758,-494.941814,-494.984668,9
85027,CC1OC(=O)N(C)C1=N,2.2652,71.06,-0.2618,-0.0032,0.2587,0.136452,31.411,-455.219639,-455.21093,-455.209985,-455.253187,9
85028,CC1OC(=O)N(C)C1=O,1.4841,66.47,-0.274,-0.0175,0.2565,0.12413,30.556,-475.122006,-475.113281,-475.112337,-475.155992,9
85029,CN1C(=N)C(O)CC1=O,2.0615,71.46,-0.2617,-0.0133,0.2484,0.136635,31.718,-455.203692,-455.195052,-455.194108,-455.237238,9
85030,CN1C(=N)CC(O)C1=O,1.8408,71.64,-0.2615,-0.0138,0.2476,0.136645,31.738,-455.201733,-455.193069,-455.192125,-455.235245,9
85031,CN1C(=O)CC(N)C1=O,0.6177,70.24,-0.2483,-0.0205,0.2278,0.136967,31.839,-455.225183,-455.216202,-455.215258,-455.25981,9
85032,CN1C(=O)CC(O)C1=O,0.8189,66.72,-0.2626,-0.026,0.2366,0.124165,30.943,-475.104839,-475.09609,-475.095145,-475.139199,9
85033,CN1CC(=N)N(C)C1=O,0.742,76.31,-0.2352,0.0083,0.2435,0.148505,32.464,-435.335108,-435.325849,-435.324904,-435.369505,9
85034,CN1CC(=O)C(O)C1=N,2.6347,71.52,-0.2283,-0.0452,0.1831,0.135245,32.372,-455.169166,-455.160137,-455.159193,-455.203196,9
85035,CN1CC(=O)C(O)C1=O,4.2109,67.12,-0.2519,-0.0486,0.2034,0.123117,31.376,-475.069915,-475.061106,-475.060162,-475.103655,9
85036,CN1CC(=O)N(C)C1=N,0.6839,76.32,-0.2253,0.0015,0.2268,0.148173,32.688,-435.328103,-435.318771,-435.317827,-435.362814,9
85037,CN1CC(=O)N(C1=O)C,2.1399,71.33,-0.2511,-0.0052,0.2459,0.136203,31.599,-455.23838,-455.229127,-455.228183,-455.273333,9
85038,OC1CC(=O)C(O)C1=O,2.389,61.96,-0.2616,-0.0651,0.1965,0.110455,30.906,-494.930004,-494.92163,-494.920686,-494.963246,9
85039,CC1C(C)C(=O)CN1C,2.8109,82.81,-0.2218,-0.0156,0.2062,0.193213,36.378,-404.375111,-404.365493,-404.364549,-404.40919,9
85040,CC1C(O)C(=O)CN1C,2.3973,75.12,-0.2157,-0.0316,0.1841,0.169443,35.137,-440.296178,-440.286655,-440.285711,-440.331099,9
85041,CC1C(O)C(O)CC1=O,1.0875,70.36,-0.2445,-0.0314,0.2132,0.158289,34.481,-460.191484,-460.182361,-460.181417,-460.225452,9
85042,CC1C(O)CC(=O)C1C,2.3117,77.87,-0.2354,-0.0152,0.2202,0.181403,36.249,-424.264615,-424.255072,-424.254128,-424.298601,9
85043,CC1C(O)CC(=O)C1O,3.0857,70.78,-0.2523,-0.0297,0.2226,0.157993,34.71,-460.190078,-460.180921,-460.179977,-460.223643,9
85044,CC1C(O)CC(=O)N1C,2.8755,75.96,-0.2403,0.0262,0.2665,0.170877,34.882,-440.336503,-440.327163,-440.326219,-440.370337,9
85045,CC1CC(=O)C(C)C1C,2.845,85.02,-0.2319,-0.0104,0.2215,0.204856,37.476,-388.340162,-388.330358,-388.329414,-388.374378,9
85046,CC1CC(=O)C(C)C1O,2.8687,78.37,-0.2336,-0.0113,0.2223,0.181315,36.202,-424.269322,-424.259743,-424.258799,-424.303401,9
85047,CC1CC(=O)C(C)N1C,2.7464,83.21,-0.2224,-0.0151,0.2072,0.192752,36.642,-404.38059,-404.370836,-404.369892,-404.414969,9
85048,CC1CC(=O)C(O)C1C,2.7451,77.76,-0.2506,-0.026,0.2246,0.181633,35.836,-424.266868,-424.257518,-424.256574,-424.300537,9
85049,CC1CC(=O)C(O)C1O,2.055,71.02,-0.2556,-0.0305,0.2251,0.158682,33.877,-460.197835,-460.189004,-460.18806,-460.231093,9
85050,CC1CC(=O)N(C)C1C,3.7937,83.03,-0.2318,0.0396,0.2713,0.194526,36.176,-404.410813,-404.401178,-404.400234,-404.444873,9
85051,CC1NC(=O)C(C)C1C,3.7792,82.26,-0.2339,0.0372,0.2711,0.194719,36.528,-404.412438,-404.402946,-404.402002,-404.446176,9
85052,CC1NC(=O)C(C)C1O,4.3849,75.08,-0.2368,0.0349,0.2717,0.170925,35.499,-440.335893,-440.326402,-440.325458,-440.369973,9
85053,CC1NC(=O)C(O)C1C,2.8579,75.04,-0.238,0.0219,0.2599,0.171537,34.98,-440.337118,-440.327948,-440.327004,-440.370619,9
85054,CC1NC(=O)C(O)C1O,1.639,67.77,-0.2464,0.011,0.2574,0.148116,33.629,-476.264108,-476.255219,-476.254275,-476.2975,9
85055,CC1NC(=O)N(C)C1C,3.9958,79.4,-0.2306,0.0595,0.2902,0.183423,35.507,-420.470543,-420.461103,-420.460159,-420.504317,9
85056,CC1OC(=N)C(C)C1C,3.2091,82.67,-0.25,0.0331,0.2831,0.194482,36.256,-404.38626,-404.376778,-404.375834,-404.420109,9
85057,CC1OC(=N)C(C)C1O,3.6797,75.93,-0.2533,0.0295,0.2828,0.170674,35.164,-440.310505,-440.301093,-440.300149,-440.344586,9
85058,CC1OC(=N)C(O)C1C,2.0167,76.09,-0.2593,0.0183,0.2776,0.171192,34.762,-440.313788,-440.304675,-440.303731,-440.34722,9
85059,CC1OC(=N)C(O)C1O,0.819,68.73,-0.2658,0.0061,0.2719,0.147713,33.412,-476.239886,-476.231041,-476.230097,-476.273268,9
85060,CC1OC(=O)C(C)C1C,4.2901,78.04,-0.2582,0.0181,0.2764,0.182185,35.271,-424.291884,-424.2826,-424.281656,-424.325514,9
85061,CC1OC(=O)C(C)C1O,5.147,71.59,-0.26,0.018,0.278,0.158429,34.073,-460.218538,-460.209418,-460.208474,-460.252121,9
85062,CC1OC(=O)C(N)C1C,3.2759,74.36,-0.2412,0.0127,0.2539,0.17141,34.871,-440.335497,-440.326233,-440.325289,-440.369165,9
85063,CC1OC(=O)C(N)C1O,3.7276,68.07,-0.2693,0.0047,0.274,0.14849,32.537,-476.268352,-476.25982,-476.258876,-476.301287,9
85064,CC1OC(=O)C(O)C1C,3.2334,70.95,-0.2588,0.0022,0.2611,0.158966,33.859,-460.213714,-460.204718,-460.203774,-460.247092,9
85065,CC1OC(=O)C(O)C1O,1.878,63.69,-0.2654,-0.0099,0.2555,0.135467,32.536,-496.139164,-496.130432,-496.129488,-496.172449,9
85066,CC1OC(=O)N(C)C1C,4.9279,75.57,-0.2418,0.0594,0.3012,0.170758,34.454,-440.350406,-440.340981,-440.340037,-440.384556,9
85067,OC1CC(=O)C(O)C1O,1.0673,63.62,-0.2575,-0.0375,0.22,0.135351,32.384,-496.122839,-496.114393,-496.113449,-496.155924,9
85068,CC1C=CC(O)CC1=O,3.0687,77.64,-0.2414,-0.0189,0.2224,0.159033,33.47,-423.058187,-423.04933,-423.048386,-423.091937,9
85069,CC1CC(=O)C(C)C=C1,2.6775,85.05,-0.2341,-0.0111,0.223,0.182401,34.733,-387.134771,-387.125599,-387.124655,-387.168915,9
85070,CC1CC(=O)C(O)C=C1,4.1174,77.84,-0.2314,-0.0207,0.2107,0.158968,33.574,-423.053972,-423.045023,-423.044079,-423.08777,9
85071,CC1CC(=O)N(C)C=C1,2.8849,83.49,-0.2112,-0.0021,0.2092,0.171614,33.755,-403.205584,-403.19655,-403.195606,-403.239354,9
85072,CC1NC(=O)C(C)C=C1,3.5682,82.41,-0.2377,0.0114,0.2491,0.171858,33.941,-403.206362,-403.197374,-403.19643,-403.240518,9
85073,CC1NC(=O)C(O)C=C1,4.5922,74.57,-0.2376,-0.0115,0.2261,0.147993,32.981,-439.120871,-439.111981,-439.111037,-439.154927,9
85074,CC1NC(=O)N(C)C=C1,3.078,80.21,-0.2041,0.013,0.2171,0.160394,33.357,-419.267118,-419.257974,-419.257029,-419.301825,9
85075,CC1OC(=N)C(C)C=C1,2.9752,83.23,-0.2503,0.0111,0.2613,0.171054,33.925,-403.176218,-403.167145,-403.1662,-403.210806,9
85076,CC1OC(=N)C(O)C=C1,3.4977,75.12,-0.2588,-0.004,0.2548,0.147465,32.392,-439.104263,-439.095841,-439.094897,-439.137425,9
85077,CC1OC(=O)C(C)C=C1,4.048,78.37,-0.2584,0.0033,0.2616,0.158799,33.027,-423.078717,-423.069786,-423.068842,-423.113437,9
85078,CC1OC(=O)C(N)C=C1,3.4502,74.28,-0.2448,-0.0069,0.2379,0.14799,32.55,-439.123131,-439.114421,-439.113476,-439.157035,9
85079,CC1OC(=O)C(O)C=C1,3.9075,70.29,-0.2618,-0.012,0.2499,0.135293,31.45,-459.004676,-458.996388,-458.995443,-459.037774,9
85080,CC1OC(=O)N(C)C=C1,4.198,75.64,-0.2186,0.001,0.2196,0.14764,32.164,-439.140283,-439.131389,-439.130445,-439.174644,9
85081,CN1C=CC(O)CC1=O,3.2392,76.09,-0.2191,-0.0137,0.2055,0.148079,32.55,-439.128584,-439.119805,-439.11886,-439.162231,9
85082,OC1CC(=O)C(O)C=C1,4.8884,69.21,-0.2304,-0.0362,0.1942,0.13624,31.465,-458.976927,-458.968753,-458.967809,-459.009741,9
85083,CC1CC(=O)C(C=O)=C1,4.1698,77.79,-0.2428,-0.0809,0.1618,0.134956,31.208,-421.880134,-421.871468,-421.870523,-421.91416,9
85084,CC1NC(=O)C(C=O)=C1,5.0963,74.17,-0.2474,-0.0786,0.1688,0.123925,30.804,-437.94885,-437.940299,-437.939354,-437.982427,9
85085,CC1OC(=N)C(C=O)=C1,3.8901,75.83,-0.2584,-0.0797,0.1787,0.123809,30.273,-437.925711,-437.917386,-437.916442,-437.958945,9
85086,CC1OC(=O)C(C=O)=C1,4.1537,70.17,-0.2649,-0.0914,0.1735,0.111652,29.269,-457.826668,-457.818493,-457.817549,-457.859826,9
85087,OC1CC(=O)C(C=O)=C1,3.7613,70.23,-0.2479,-0.0887,0.1592,0.11125,30.075,-457.799832,-457.791399,-457.790455,-457.833535,9
85088,CC1(C#C)C(O)CC1=O,3.1624,75.48,-0.2371,-0.028,0.2091,0.131878,35.376,-421.794899,-421.785251,-421.784307,-421.829244,9
85089,CC1(C#N)C(O)CC1=O,4.3372,70.25,-0.2619,-0.0479,0.214,0.121953,33.011,-437.903013,-437.893879,-437.892935,-437.936999,9
85090,CC1CC(=O)C1(C)C#C,2.8769,82.47,-0.2356,-0.0241,0.2115,0.155759,36.408,-385.871222,-385.861458,-385.860514,-385.905543,9
85091,CC1CC(=O)C1(C)C#N,5.2283,77.05,-0.261,-0.0433,0.2176,0.145563,34.265,-401.978077,-401.968679,-401.967734,-402.012246,9
85092,CC1CC(=O)C1(O)C#C,1.8877,75.33,-0.2394,-0.0371,0.2023,0.131692,35.307,-421.794549,-421.784747,-421.783803,-421.829702,9
85093,CC1CC(=O)C1(O)C#N,3.7897,69.87,-0.2722,-0.059,0.2132,0.121625,33.085,-437.899194,-437.88997,-437.889026,-437.933345,9
85094,CC1NC(=N)C1(N)C#N,5.236,75.38,-0.2502,-0.0021,0.248,0.13566,34.369,-414.185964,-414.176481,-414.175537,-414.220131,9
85095,CC1NC(=N)C1(O)C#C,2.7347,77.01,-0.2403,0.0137,0.254,0.133395,35.44,-417.961032,-417.951472,-417.950527,-417.995068,9
85096,CC1NC(=N)C1(O)C#N,5.6342,71.74,-0.258,-0.0067,0.2513,0.123047,33.368,-434.066644,-434.057465,-434.056521,-434.100459,9
85097,CC1NC(=O)C1(C)C#C,3.7643,79.29,-0.2404,0.0223,0.2627,0.145055,35.705,-401.944121,-401.934447,-401.933503,-401.978344,9
85098,CC1NC(=O)C1(N)C#C,3.0677,76.12,-0.2444,0.0137,0.258,0.134303,35.17,-417.988591,-417.979059,-417.978115,-418.022633,9
85099,CC1NC(=O)C1(O)C#C,2.6809,72.45,-0.2425,0.0046,0.2471,0.121282,34.487,-437.866932,-437.857427,-437.856483,-437.901115,9
85100,CC1OC(=N)C1(C)C#C,2.674,79.45,-0.2627,0.0176,0.2803,0.145093,35.143,-401.921335,-401.911881,-401.910937,-401.955301,9
85101,CC1OC(=N)C1(C)C#N,4.604,74.25,-0.2833,-0.0028,0.2805,0.134752,33.095,-418.027193,-418.018069,-418.017124,-418.061028,9
85102,CC1OC(=N)C1(N)C#C,2.1818,76.33,-0.2569,0.0072,0.2641,0.134217,34.659,-417.965907,-417.956558,-417.955614,-417.999799,9
85103,CC1OC(=N)C1(N)C#N,3.4476,71.16,-0.2818,-0.0133,0.2685,0.123818,32.652,-434.071096,-434.062099,-434.061154,-434.104786,9
85104,CC1OC(=N)C1(O)C#C,1.4686,72.7,-0.2692,-0.0026,0.2665,0.121218,33.963,-437.844596,-437.835294,-437.83435,-437.878568,9
85105,CC1OC(=N)C1(O)C#N,3.6102,67.56,-0.2918,-0.0246,0.2672,0.110862,31.928,-453.948189,-453.939278,-453.938333,-453.981885,9
85106,CC1OC(=O)C1(C)C#C,4.0111,74.53,-0.2612,0.001,0.2622,0.133143,34.091,-421.825904,-421.816596,-421.815652,-421.859788,9
85107,CC1OC(=O)C1(C)C#N,4.9769,69.42,-0.291,-0.0202,0.2708,0.12279,32.051,-437.930476,-437.9215,-437.920556,-437.964219,9
85108,CC1OC(=O)C1(N)C#C,3.0086,71.24,-0.2481,-0.0107,0.2374,0.121936,33.828,-437.868602,-437.859221,-437.858277,-437.902751,9
85109,CC1OC(=O)C1(N)C#N,4.2002,66.16,-0.2711,-0.0327,0.2384,0.111594,31.802,-453.971529,-453.962518,-453.961573,-454.005436,9
85110,CC1OC(=O)C1(O)C#C,3.3695,67.91,-0.262,-0.018,0.2441,0.109239,32.933,-457.747703,-457.738547,-457.737603,-457.781579,9
85111,CC1OC(=O)C1(O)C#N,3.4951,62.83,-0.2907,-0.041,0.2496,0.098811,30.933,-473.849613,-473.840824,-473.83988,-473.883255,9
85112,CN1CC(=O)C1(C)C#C,2.4511,79.37,-0.2315,-0.0302,0.2013,0.143728,35.525,-401.905316,-401.895605,-401.894661,-401.939507,9
85113,CN1CC(=O)C1(C)C#N,3.6549,74.12,-0.2519,-0.05,0.2019,0.133357,33.539,-418.010979,-418.001573,-418.000629,-418.045058,9
85114,OC1CC(=O)C1(O)C#C,3.6022,68.75,-0.2456,-0.0435,0.202,0.10856,33.606,-457.719051,-457.7099,-457.708956,-457.752878,9
85115,OC1CC(=O)C1(O)C#N,3.534,63.55,-0.2672,-0.068,0.1991,0.09823,31.696,-473.821854,-473.813066,-473.812122,-473.855543,9
85116,CC1(C=O)C(O)CC1=O,2.2136,70.01,-0.2468,-0.0488,0.1981,0.132009,33.998,-458.976714,-458.967046,-458.966101,-459.012154,9
85117,CC1CC(=O)C1(C)C=O,2.3473,76.85,-0.2466,-0.05,0.1967,0.155796,35.11,-423.052928,-423.04316,-423.042216,-423.087805,9
85118,CC1CC(=O)C1(O)C=O,1.6801,69.94,-0.257,-0.0527,0.2043,0.132451,33.665,-458.978686,-458.969432,-458.968488,-459.012541,9
85119,CC1NC(=N)C1(O)C=O,3.4608,71.18,-0.2475,-0.0357,0.2118,0.1336,34.148,-455.143303,-455.133882,-455.132938,-455.177461,9
85120,CC1NC(=O)C1(C)C=O,3.3933,73.53,-0.2506,-0.0361,0.2145,0.145068,34.514,-439.124657,-439.114944,-439.114,-439.159436,9
85121,CC1NC(=O)C1(O)C=O,3.0272,66.65,-0.2556,-0.0445,0.2111,0.121382,33.285,-475.048023,-475.038617,-475.037673,-475.082331,9
85122,CC1OC(=N)C1(C)C=O,2.6181,73.83,-0.262,-0.0393,0.2227,0.145252,33.885,-439.102455,-439.093029,-439.092085,-439.136822,9
85123,CC1OC(=N)C1(O)C=O,2.2525,66.97,-0.2625,-0.0485,0.214,0.121279,32.819,-475.026163,-475.016919,-475.015975,-475.060336,9
85124,CC1OC(=O)C1(C)C=O,3.7866,69.0,-0.2679,-0.0501,0.2177,0.133293,32.836,-459.005994,-458.996721,-458.995777,-459.04027,9
85125,CC1OC(=O)C1(O)C=O,3.0142,62.21,-0.271,-0.0599,0.2111,0.109057,31.922,-494.927718,-494.918492,-494.917547,-494.962054,9
85126,CN1CC(=O)C1(C)C=O,2.0687,74.11,-0.2232,-0.055,0.1682,0.143663,34.46,-439.082978,-439.073256,-439.072312,-439.117454,9
85127,OC1CC(=O)C1(O)C=O,1.1416,62.93,-0.2628,-0.0577,0.2051,0.108977,32.19,-494.902925,-494.894024,-494.89308,-494.936476,9
85128,CC1CC(=O)C11CCC1,2.7552,82.88,-0.2316,-0.0169,0.2147,0.181804,34.071,-387.095935,-387.086944,-387.086,-387.129953,9
85129,CC1CC(=O)C11CCO1,3.3649,75.85,-0.2256,-0.0298,0.1958,0.157896,32.49,-423.016752,-423.00796,-423.007015,-423.050608,9
85130,CC1CC(=O)C11COC1,3.389,75.52,-0.2415,-0.0314,0.2102,0.157911,32.274,-423.011525,-423.002693,-423.001749,-423.046032,9
85131,CC1NC(=O)C11CCC1,3.6,79.75,-0.2389,0.0366,0.2754,0.171154,33.392,-403.168573,-403.159684,-403.15874,-403.202273,9
85132,CC1NC(=O)C11CCO1,3.9689,72.65,-0.23,0.0163,0.2463,0.147234,31.793,-439.089118,-439.080435,-439.07949,-439.122836,9
85133,CC1NC(=O)C11COC1,4.3119,72.43,-0.2477,0.0219,0.2696,0.147319,31.583,-439.084305,-439.075622,-439.074678,-439.11816,9
85134,CC1OC(=N)C11CCC1,2.6752,80.05,-0.2566,0.0293,0.286,0.171213,32.867,-403.147823,-403.139152,-403.138207,-403.181223,9
85135,CC1OC(=N)C11CCN1,3.659,76.95,-0.2314,0.0176,0.249,0.159769,32.258,-419.185321,-419.176808,-419.175864,-419.218517,9
85136,CC1OC(=N)C11CCO1,3.1213,73.19,-0.2536,0.0074,0.2611,0.147159,31.305,-439.068342,-439.059854,-439.058909,-439.101827,9
85137,CC1OC(=N)C11COC1,2.8122,72.89,-0.2566,0.0139,0.2706,0.147376,31.048,-439.063413,-439.054979,-439.054035,-439.096846,9
85138,CC1OC(=O)C11CCC1,4.2026,74.97,-0.2627,0.0124,0.2751,0.159283,31.809,-423.05216,-423.043648,-423.042704,-423.085458,9
85139,CC1OC(=O)C11CCN1,5.0536,71.65,-0.2353,0.0008,0.2361,0.147863,31.217,-439.089363,-439.081002,-439.080058,-439.122478,9
85140,CC1OC(=O)C11CCO1,4.5535,68.03,-0.2519,-0.0091,0.2428,0.135249,30.248,-458.971394,-458.963071,-458.962127,-459.004748,9
85141,CC1OC(=O)C11COC1,3.6172,67.84,-0.2641,-0.0037,0.2603,0.135376,30.016,-458.966906,-458.958603,-458.957659,-459.000306,9
85142,CN1CC(=O)C12CCC2,2.5931,80.17,-0.2214,-0.0207,0.2007,0.170036,33.167,-403.130711,-403.121908,-403.120964,-403.164178,9
85143,CN1CC(=O)C12COC2,3.1952,72.87,-0.2329,-0.0338,0.1991,0.146097,31.42,-439.045266,-439.036612,-439.035668,-439.078955,9
85144,OC1CC(=O)C11CCC1,2.8942,76.1,-0.2335,-0.0199,0.2136,0.158205,32.909,-423.019836,-423.011079,-423.010134,-423.05354,9
85145,OC1CC(=O)C11CCO1,3.2824,68.97,-0.2282,-0.0342,0.194,0.134273,31.33,-458.940311,-458.931759,-458.930814,-458.973918,9
85146,OC1CC(=O)C11COC1,4.0343,68.81,-0.2428,-0.0346,0.2082,0.134291,31.119,-458.935187,-458.926617,-458.925672,-458.969102,9
85147,CC(=O)C1C(O)CC1=O,1.6358,70.18,-0.2535,-0.0531,0.2004,0.133278,32.664,-458.990893,-458.981981,-458.981037,-459.024994,9
85148,CC1CC(=N)N1C(C)=O,0.6282,79.68,-0.2525,-0.0185,0.234,0.158262,34.211,-419.249639,-419.240268,-419.239324,-419.283971,9
85149,CC1CC(=N)N1C(N)=O,1.557,75.83,-0.2491,-0.0024,0.2467,0.148057,33.543,-435.313423,-435.304362,-435.303418,-435.347425,9
85150,CC1CC(=O)C1C(C)=O,2.2757,77.36,-0.2445,-0.0394,0.205,0.156244,34.683,-423.06075,-423.051129,-423.050185,-423.095982,9
85151,CC1CC(=O)C1C(N)=O,2.9993,73.58,-0.2444,-0.0234,0.221,0.146303,34.152,-439.131824,-439.122503,-439.121559,-439.166476,9
85152,CC1CC(=O)N1C(C)=N,1.206,79.93,-0.2482,-0.0131,0.2351,0.158594,34.054,-419.25597,-419.246586,-419.245642,-419.290438,9
85153,CC1CC(=O)N1C(C)=O,2.0786,74.75,-0.2578,-0.0286,0.2292,0.145888,33.335,-439.156086,-439.146669,-439.145725,-439.190961,9
85154,CC1CC(=O)N1C(N)=N,0.6596,76.12,-0.2346,-0.0035,0.2312,0.148184,33.581,-435.316776,-435.307809,-435.306865,-435.350414,9
85155,CC1CC(=O)N1C(N)=O,1.5698,70.79,-0.2621,-0.0118,0.2504,0.135783,32.754,-455.225654,-455.21661,-455.215666,-455.259725,9
85156,CC1NC(=[NH2+])C1C([O-])=O,8.694,73.08,-0.2084,-0.0282,0.1802,0.134531,32.528,-455.165409,-455.15665,-455.155705,-455.198947,9
85157,CC1NC(=O)C1C(C)=O,2.7824,73.91,-0.2472,-0.0191,0.2281,0.145565,33.972,-439.133688,-439.124213,-439.123268,-439.168708,9
85158,CC1NC(=O)C1C(N)=O,1.9501,69.27,-0.2477,0.0141,0.2618,0.13598,32.998,-455.209428,-455.200471,-455.199527,-455.243437,9
85159,CC1OC(=N)C1C(C)=O,1.5173,74.0,-0.2523,-0.0235,0.2289,0.145525,33.463,-439.111375,-439.102108,-439.101164,-439.146056,9
85160,CC1OC(=N)C1C(N)=O,1.1002,69.85,-0.2516,0.0095,0.2611,0.135949,32.53,-455.18819,-455.179401,-455.178457,-455.222016,9
85161,CC1OC(=O)C1C(C)=O,2.5649,69.19,-0.2614,-0.0325,0.2289,0.133497,32.442,-459.015733,-459.00661,-459.005666,-459.050295,9
85162,CC1OC(=O)C1C(N)=O,0.9162,64.93,-0.2613,-0.0056,0.2557,0.123758,31.652,-475.091044,-475.08233,-475.081386,-475.124887,9
85163,CN1CC(=O)C1C(N)=O,1.9923,70.88,-0.2306,-0.0388,0.1918,0.134331,32.966,-455.166225,-455.157147,-455.156203,-455.200396,9
85164,NC(=O)C1C(O)CC1=O,2.1462,65.99,-0.2562,-0.0395,0.2167,0.123556,31.65,-475.065854,-475.05744,-475.056496,-475.099212,9
85165,CC1CC(=O)C1C1CC1,2.7286,83.27,-0.232,-0.0149,0.2171,0.181396,34.589,-387.089284,-387.08005,-387.079106,-387.124013,9
85166,CC1CC(=O)C1C1CN1,3.0178,78.51,-0.2418,-0.028,0.2138,0.170503,33.431,-403.129469,-403.120509,-403.119565,-403.163657,9
85167,CC1CC(=O)C1C1CO1,2.7272,75.07,-0.2427,-0.0221,0.2206,0.157614,32.711,-423.012523,-423.003676,-423.002732,-423.04669,9
85168,CC1CC(=O)C1N1CC1,1.6205,79.44,-0.216,-0.0238,0.1921,0.169796,33.566,-403.122319,-403.113338,-403.112394,-403.156386,9
85169,CC1CC(=O)N1C1CC1,3.5912,80.92,-0.2339,0.036,0.2699,0.170698,33.399,-403.163043,-403.15404,-403.153096,-403.197496,9
85170,CC1NC(=O)C1C1CC1,3.6534,80.16,-0.237,0.0382,0.2752,0.170763,33.937,-403.162363,-403.153214,-403.15227,-403.196916,9
85171,CC1NC(=O)C1C1CN1,3.5076,75.49,-0.2448,0.0263,0.2711,0.160046,32.666,-419.203566,-419.19476,-419.193816,-419.237405,9
85172,CC1NC(=O)C1C1CO1,3.4743,72.18,-0.25,0.0336,0.2836,0.147186,31.933,-439.085935,-439.077277,-439.076332,-439.11951,9
85173,CC1NC(=O)C1N1CC1,2.6542,76.2,-0.2202,0.0283,0.2485,0.159212,32.853,-419.195671,-419.186779,-419.185835,-419.229585,9
85174,CC1OC(=N)C1C1CC1,2.7506,80.47,-0.257,0.0298,0.2868,0.170803,33.407,-403.141084,-403.132137,-403.131192,-403.175345,9
85175,CC1OC(=N)C1C1CN1,2.3541,75.94,-0.2468,0.0186,0.2654,0.160069,32.144,-419.182326,-419.173712,-419.172768,-419.215906,9
85176,CC1OC(=N)C1C1CO1,2.6883,72.67,-0.2628,0.0248,0.2876,0.147233,31.386,-439.064145,-439.05569,-439.054746,-439.097483,9
85177,CC1OC(=N)C1N1CC1,1.4937,76.6,-0.2364,0.0195,0.2558,0.159264,32.324,-419.174452,-419.165769,-419.164825,-419.208092,9
85178,CC1OC(=O)C1C1CC1,4.2192,75.44,-0.2614,0.013,0.2745,0.158853,32.354,-423.045879,-423.037098,-423.036154,-423.08006,9
85179,CC1OC(=O)C1C1CN1,3.4817,70.96,-0.2552,0.0011,0.2563,0.147959,31.167,-439.085952,-439.077462,-439.076518,-439.119514,9
85180,CC1OC(=O)C1C1CO1,4.2633,67.69,-0.2753,0.008,0.2832,0.135164,30.385,-458.968446,-458.960123,-458.959178,-459.001752,9
85181,CC1OC(=O)C1N1CC1,2.9057,71.59,-0.2384,0.0026,0.241,0.147182,31.338,-439.078256,-439.06969,-439.068745,-439.11192,9
85182,CN1CC(=O)C1C1CC1,2.5015,81.14,-0.2281,-0.0208,0.2073,0.169513,33.64,-403.124233,-403.115144,-403.1142,-403.158542,9
85183,CN1CC(=O)C1C1CN1,2.807,76.58,-0.2361,-0.0293,0.2068,0.158689,32.448,-419.163842,-419.15498,-419.154036,-419.198006,9
85184,CN1CC(=O)C1C1CO1,3.1695,73.2,-0.232,-0.028,0.204,0.145537,31.795,-439.044273,-439.035498,-439.034554,-439.078213,9
85185,OC1CC(=O)C1C1CC1,3.2183,76.75,-0.2339,-0.0166,0.2173,0.157795,33.367,-423.012764,-423.003801,-423.002857,-423.04719,9
85186,OC1CC(=O)C1C1CN1,1.2509,71.18,-0.2516,-0.0405,0.2111,0.146901,32.188,-439.053203,-439.044544,-439.0436,-439.087327,9
85187,OC1CC(=O)C1C1CO1,1.9195,67.93,-0.2488,-0.0339,0.215,0.134435,31.128,-458.93825,-458.92989,-458.928946,-458.971999,9
85188,OC1CC(=O)C1N1CC1,3.0369,73.59,-0.2457,-0.0282,0.2175,0.146292,31.86,-439.049695,-439.041138,-439.040193,-439.083709,9
85189,CC1CC(=O)C1CC#C,3.1288,81.75,-0.2376,-0.0194,0.2182,0.156457,35.131,-385.867295,-385.857745,-385.856801,-385.90225,9
85190,CC1CC(=O)C1CC#N,6.0429,76.64,-0.2544,-0.0329,0.2215,0.14626,33.008,-401.975066,-401.965895,-401.964951,-402.009855,9
85191,CC1CC(=O)N1CC#C,3.5606,79.48,-0.2468,0.0279,0.2747,0.145721,33.959,-401.939407,-401.930009,-401.929065,-401.974298,9
85192,CC1CC(=O)N1CC#N,3.9832,74.61,-0.2651,0.0093,0.2744,0.135328,31.94,-418.045659,-418.036603,-418.035659,-418.080446,9
85193,CC1NC(=O)C1CC#C,4.1004,78.62,-0.2428,0.0318,0.2746,0.145814,34.472,-401.939639,-401.930173,-401.929229,-401.974453,9
85194,CC1NC(=O)C1CC#N,7.1775,73.59,-0.2593,0.0171,0.2765,0.135571,32.374,-418.046928,-418.037826,-418.036882,-418.081624,9
85195,CC1OC(=N)C1CC#C,2.946,78.88,-0.2584,0.0239,0.2823,0.14582,33.955,-401.918005,-401.908727,-401.907782,-401.952605,9
85196,CC1OC(=N)C1CC#N,5.6962,73.93,-0.2752,0.0092,0.2844,0.135567,31.861,-418.025031,-418.016123,-418.015179,-418.059487,9
85197,CC1OC(=O)C1CC#C,4.183,73.91,-0.2637,0.007,0.2707,0.133904,32.871,-421.822727,-421.813629,-421.812685,-421.857179,9
85198,CC1OC(=O)C1CC#N,6.2447,68.99,-0.2857,-0.0081,0.2776,0.123628,30.798,-437.928691,-437.919961,-437.919017,-437.962988,9
85199,CN1CC(=O)C1CC#C,2.2357,79.39,-0.2324,-0.0294,0.203,0.144537,34.212,-401.904117,-401.894695,-401.89375,-401.938778,9
85200,CN1CC(=O)C1CC#N,2.7559,74.31,-0.2465,-0.0434,0.2031,0.134322,32.107,-418.011932,-418.002876,-418.001932,-418.046469,9
85201,OC1CC(=O)C1CC#C,3.8313,74.94,-0.2394,-0.0219,0.2176,0.132725,33.972,-421.791725,-421.782391,-421.781447,-421.826577,9
85202,OC1CC(=O)C1CC#N,6.9041,69.88,-0.2569,-0.0354,0.2215,0.122515,31.848,-437.899835,-437.890886,-437.889942,-437.934497,9
85203,CC1CC(=O)C1CC=O,4.1075,76.8,-0.2464,-0.0305,0.2159,0.15649,33.924,-423.046805,-423.037275,-423.03633,-423.082304,9
85204,CC1CC(=O)C1NC=O,2.6266,74.69,-0.2515,-0.0306,0.2208,0.146224,33.072,-439.121818,-439.112545,-439.1116,-439.157104,9
85205,CC1CC(=O)C1OC=N,3.5563,75.28,-0.2439,-0.0397,0.2042,0.145505,33.099,-439.086643,-439.077295,-439.076351,-439.12174,9
85206,CC1CC(=O)C1OC=O,4.9896,70.54,-0.258,-0.0462,0.2118,0.133217,32.128,-458.989128,-458.97995,-458.979006,-459.024082,9
85207,CC1CC(=O)N1CC=O,3.1232,75.05,-0.2477,-0.0365,0.2111,0.145488,32.879,-439.11969,-439.1103,-439.109356,-439.155153,9
85208,CC1NC(=O)C1CC=O,5.2299,73.6,-0.2462,-0.0219,0.2243,0.145853,33.278,-439.119619,-439.110177,-439.109233,-439.15491,9
85209,CC1NC(=O)C1NC=O,2.4647,70.34,-0.2623,0.013,0.2753,0.135647,32.355,-455.193646,-455.184539,-455.183595,-455.22822,9
85210,CC1NC(=O)C1OC=N,3.6555,72.09,-0.249,0.0101,0.2591,0.134994,32.344,-455.159179,-455.149958,-455.149014,-455.194073,9
85211,CC1NC(=O)C1OC=O,5.3963,67.39,-0.2623,-0.0032,0.2591,0.122646,31.407,-475.061259,-475.052181,-475.051237,-475.096111,9
85212,CC1OC(=N)C1CC=O,3.7077,74.05,-0.2496,-0.0239,0.2258,0.145895,32.752,-439.097996,-439.088741,-439.087797,-439.133114,9
85213,CC1OC(=N)C1NC=O,1.7631,70.93,-0.2652,0.0078,0.2731,0.135565,31.886,-455.172402,-455.163451,-455.162507,-455.206917,9
85214,CC1OC(=N)C1OC=N,2.4712,72.43,-0.2646,0.0005,0.2651,0.13494,31.87,-455.137415,-455.128372,-455.127428,-455.172104,9
85215,CC1OC(=N)C1OC=O,3.9767,67.77,-0.2807,-0.0107,0.27,0.122557,30.949,-475.039402,-475.030489,-475.029545,-475.074102,9
85216,CC1OC(=O)C1CC=O,4.0313,69.05,-0.2589,-0.0327,0.2261,0.133836,31.736,-459.001705,-458.99259,-458.991645,-459.036774,9
85217,CC1OC(=O)C1NC=O,3.0877,66.81,-0.2733,-0.0073,0.266,0.123456,30.946,-475.074928,-475.066065,-475.065121,-475.109947,9
85218,CC1OC(=O)C1OC=N,2.8728,67.55,-0.2671,-0.0156,0.2515,0.122803,30.886,-475.039736,-475.030797,-475.029853,-475.07455,9
85219,CC1OC(=O)C1OC=O,4.3823,63.87,-0.2857,-0.0226,0.2631,0.110465,29.867,-494.941779,-494.933095,-494.932151,-494.976433,9
85220,CN1CC(=O)C1CC=O,3.1736,75.1,-0.2405,-0.0384,0.2021,0.144421,33.033,-439.080032,-439.070522,-439.069578,-439.116004,9
85221,OC1CC(=O)C1CC=O,5.1997,70.1,-0.2442,-0.0325,0.2117,0.132839,32.723,-458.970845,-458.961573,-458.960629,-459.006062,9
85222,OC1CC(=O)C1NC=O,4.6855,68.53,-0.2417,-0.0295,0.2122,0.122723,31.782,-475.045293,-475.036384,-475.03544,-475.07982,9
85223,OC1CC(=O)C1OC=N,1.371,66.22,-0.2402,-0.0325,0.2077,0.123136,30.739,-475.01851,-475.01017,-475.009226,-475.051895,9
85224,OC1CC(=O)C1OC=O,4.2834,63.51,-0.2649,-0.05,0.2149,0.109666,30.779,-494.912504,-494.903677,-494.902732,-494.947023,9
85225,CC12CC1C(O)CC2=O,2.1713,75.64,-0.2374,-0.0101,0.2273,0.158826,33.35,-423.051192,-423.042497,-423.041553,-423.084287,9
85226,CC12NC1C(O)CC2=O,2.8488,71.58,-0.2393,-0.0207,0.2186,0.1476,32.347,-439.093649,-439.085188,-439.084244,-439.126665,9
85227,CC12OC1C(O)CC2=O,1.6791,67.9,-0.2476,-0.0334,0.2143,0.134577,31.782,-458.976017,-458.967546,-458.966601,-459.009198,9
85228,CC1CC(=O)C2(C)CC12,3.0214,82.7,-0.2331,-0.0062,0.2269,0.182327,34.602,-387.127813,-387.118855,-387.117911,-387.161071,9
85229,CC1CC(=O)C2(C)CN12,2.2315,79.34,-0.2371,-0.0196,0.2175,0.170409,33.82,-403.164791,-403.156001,-403.155057,-403.197851,9
85230,CC1CC(=O)C2(C)NC12,3.2159,79.25,-0.2282,-0.0128,0.2154,0.170839,33.854,-403.168772,-403.159938,-403.158994,-403.201937,9
85231,CC1CC(=O)C2(C)OC12,2.8022,75.46,-0.2383,-0.0254,0.2129,0.15799,33.164,-423.052928,-423.044128,-423.043183,-423.086216,9
85232,CC1CC(=O)C2(O)CC12,2.772,75.84,-0.2413,-0.0202,0.2212,0.158816,33.16,-423.05121,-423.042741,-423.041797,-423.083888,9
85233,CC1NC(=O)C2(C)CC12,3.7149,79.57,-0.2353,0.0326,0.2678,0.171592,33.911,-403.197587,-403.18878,-403.187836,-403.230626,9
85234,CC1NC(=O)C2(C)NC12,4.0277,76.23,-0.2293,0.0279,0.2572,0.160018,33.206,-419.23727,-419.228572,-419.227628,-419.270244,9
85235,CC1NC(=O)C2(C)OC12,3.86,72.43,-0.2402,0.0133,0.2534,0.147213,32.517,-439.121176,-439.112555,-439.111611,-439.154131,9
85236,CC1NC(=O)C2(O)CC12,3.5784,72.37,-0.2441,0.0198,0.2639,0.14807,32.521,-439.120155,-439.111815,-439.110871,-439.152636,9
85237,CC1OC(=N)C2(C)CC12,3.0893,80.76,-0.2501,0.0306,0.2807,0.171346,33.529,-403.174051,-403.16539,-403.164446,-403.206911,9
85238,CC1OC(=N)C2(C)NC12,3.5133,77.48,-0.244,0.0233,0.2673,0.159818,32.752,-419.21384,-419.205321,-419.204376,-419.246597,9
85239,CC1OC(=N)C2(C)OC12,3.1262,73.75,-0.2614,0.0094,0.2708,0.146967,32.068,-439.09804,-439.089579,-439.088635,-439.13082,9
85240,CC1OC(=N)C2(O)CC12,2.6249,73.69,-0.2445,0.0183,0.2628,0.147621,32.313,-439.097028,-439.08874,-439.087796,-439.129478,9
85241,CC1OC(=O)C2(C)CC12,4.3593,75.48,-0.2589,0.0147,0.2737,0.159179,32.579,-423.076028,-423.067486,-423.066542,-423.108853,9
85242,CC1OC(=O)C2(C)NC12,4.9532,72.19,-0.2465,0.0073,0.2538,0.147579,31.845,-439.114651,-439.106235,-439.10529,-439.147392,9
85243,CC1OC(=O)C2(C)OC12,4.1919,68.48,-0.2598,-0.0075,0.2523,0.13474,31.159,-458.997787,-458.989438,-458.988494,-459.030535,9
85244,CC1OC(=O)C2(N)CC12,3.3184,71.87,-0.2452,0.0112,0.2564,0.148472,32.097,-439.120264,-439.111904,-439.11096,-439.152858,9
85245,CC1OC(=O)C2(O)CC12,3.4117,68.41,-0.2594,0.0024,0.2618,0.135444,31.365,-458.997126,-458.988938,-458.987994,-459.029572,9
85246,CN1CC(=O)C2(C)CC12,2.9882,79.93,-0.2147,-0.0127,0.2019,0.170342,33.763,-403.157408,-403.14855,-403.147606,-403.190554,9
85247,CN1CC(=O)C2(O)CC12,2.7166,73.05,-0.2212,-0.027,0.1942,0.146607,32.479,-439.079332,-439.070868,-439.069923,-439.112041,9
85248,OC1CC(=O)C2(O)CC12,2.5176,69.02,-0.2471,-0.0236,0.2235,0.135298,31.91,-458.974504,-458.966286,-458.965342,-459.007042,9
85249,CC1CC(=O)C2(CC2)C1,2.8824,83.62,-0.2344,-0.011,0.2234,0.182878,33.797,-387.126176,-387.117508,-387.116564,-387.159378,9
85250,CC1CC(=O)C2(CC2)O1,2.0183,76.36,-0.2367,-0.0215,0.2153,0.158264,32.586,-423.045555,-423.03707,-423.036126,-423.078766,9
85251,CC1CC(=O)C2(CN2)C1,2.5399,80.19,-0.2443,-0.0248,0.2196,0.171743,32.815,-403.167713,-403.159209,-403.158264,-403.200762,9
85252,CC1CC(=O)C2(CO2)C1,3.6923,76.14,-0.2384,-0.0317,0.2067,0.158615,32.276,-423.042176,-423.033716,-423.032772,-423.075331,9
85253,CC1CC2(CC2)C(=N)O1,3.0763,80.27,-0.2476,0.0307,0.2783,0.172014,32.719,-403.170978,-403.162567,-403.161623,-403.204049,9
85254,CC1CC2(CC2)C(=O)N1,3.7305,79.76,-0.2378,0.0347,0.2725,0.172398,32.998,-403.196084,-403.187569,-403.186625,-403.229286,9
85255,CC1CC2(CC2)C(=O)O1,4.3256,75.43,-0.2618,0.0159,0.2778,0.159959,31.69,-423.074175,-423.065892,-423.064948,-423.107285,9
85256,CC1CC2(CN2)C(=N)O1,4.1512,76.82,-0.2501,0.0204,0.2705,0.160559,31.892,-419.20569,-419.197425,-419.19648,-419.238586,9
85257,CC1CC2(CN2)C(=O)N1,4.9351,76.17,-0.2326,0.0251,0.2577,0.160937,32.202,-419.230492,-419.222102,-419.221158,-419.263633,9
85258,CC1CC2(CN2)C(=O)O1,5.4212,71.86,-0.2532,0.0047,0.2579,0.14844,30.913,-439.107957,-439.0998,-439.098855,-439.140965,9
85259,CC1CC2(CO2)C(=N)O1,3.2485,73.31,-0.2568,0.0064,0.2632,0.147759,31.193,-439.089115,-439.080932,-439.079988,-439.122027,9
85260,CC1CC2(CO2)C(=O)N1,4.2427,72.7,-0.2395,0.0116,0.251,0.14817,31.464,-439.11371,-439.105413,-439.104469,-439.146902,9
85261,CC1CC2(CO2)C(=O)O1,4.3982,68.42,-0.2613,-0.0098,0.2515,0.135613,30.214,-458.990132,-458.982055,-458.981111,-459.023206,9
85262,CC1OC(=N)C2(CC2)O1,2.0305,73.79,-0.2455,0.0215,0.267,0.147189,31.568,-439.095267,-439.086986,-439.086042,-439.128434,9
85263,CC1OC(=O)C2(CC2)O1,3.0804,69.7,-0.2571,0.0041,0.2612,0.135122,30.565,-458.998593,-458.990466,-458.989522,-459.031475,9
85264,CN1CC(=O)C2(C1)CC2,2.3726,79.36,-0.2099,-0.0166,0.1934,0.17122,32.829,-403.151515,-403.142941,-403.141997,-403.184786,9
85265,CN1CC(=O)C2(CN2)C1,2.014,76.02,-0.2149,-0.0306,0.1843,0.160177,31.806,-419.192284,-419.1839,-419.182956,-419.225346,9
85266,CN1CC(=O)C2(CO2)C1,3.1497,71.87,-0.2157,-0.038,0.1777,0.146996,31.313,-439.066202,-439.057843,-439.056899,-439.099392,9
85267,OC1CC(=O)C2(CC2)C1,2.0926,76.31,-0.2375,-0.016,0.2215,0.1593,32.626,-423.049282,-423.040862,-423.039917,-423.082312,9
85268,OC1CC(=O)C2(CN2)C1,2.6436,72.94,-0.2473,-0.0296,0.2177,0.148155,31.632,-439.090254,-439.082015,-439.081071,-439.123095,9
85269,OC1CC(=O)C2(CO2)C1,3.5312,68.95,-0.2429,-0.0371,0.2058,0.134981,31.106,-458.964795,-458.956584,-458.95564,-458.997774,9
85270,CC12CC1C(=O)CC2O,2.6515,75.92,-0.2357,-0.0092,0.2265,0.158802,33.327,-423.051032,-423.042414,-423.04147,-423.083975,9
85271,CC12CN1C(=O)CC2O,4.5509,71.87,-0.249,-0.008,0.2411,0.146902,32.426,-439.093657,-439.085209,-439.084265,-439.126609,9
85272,CC12NC1C(=O)CC2O,3.0946,71.88,-0.2381,-0.021,0.217,0.147634,32.28,-439.093194,-439.084824,-439.08388,-439.126039,9
85273,CC12OC1C(=O)CC2O,2.0612,68.14,-0.2474,-0.0341,0.2132,0.134669,31.698,-458.975249,-458.966894,-458.96595,-459.008178,9
85274,CC1CC(=O)C2CC12C,3.3864,82.67,-0.2315,-0.0057,0.2258,0.182381,34.529,-387.126832,-387.118006,-387.117062,-387.159859,9
85275,CC1CC(=O)C2CC12O,4.0508,75.46,-0.2352,-0.0099,0.2253,0.158557,33.487,-423.049272,-423.040661,-423.039716,-423.082125,9
85276,CC1CC(=O)C2NC12C,3.6388,79.19,-0.2277,-0.0133,0.2144,0.170892,33.782,-403.167311,-403.158605,-403.157661,-403.20028,9
85277,CC1CC(=O)C2OC12C,3.2709,75.34,-0.2384,-0.0264,0.212,0.158028,33.114,-423.051001,-423.04232,-423.041376,-423.084085,9
85278,CC1CC(=O)N2CC12C,4.2426,78.6,-0.2459,-0.0055,0.2404,0.170501,33.675,-403.171391,-403.162645,-403.161701,-403.204583,9
85279,CC1NC(=O)C2CC12C,4.0446,79.33,-0.2339,0.0309,0.2648,0.171612,33.839,-403.196386,-403.187677,-403.186733,-403.229288,9
85280,CC1NC(=O)C2CC12O,4.5158,72.21,-0.2376,0.0258,0.2634,0.147802,32.765,-439.117907,-439.109457,-439.108513,-439.150551,9
85281,CC1NC(=O)C2NC12C,4.475,75.95,-0.2285,0.0245,0.253,0.160085,33.136,-419.23546,-419.22686,-419.225916,-419.2683,9
85282,CC1NC(=O)C2OC12C,4.3635,72.11,-0.2397,0.0103,0.2501,0.147212,32.497,-439.119071,-439.110511,-439.109567,-439.15195,9
85283,CC1NC(=O)N2CC12C,5.0267,75.64,-0.2507,0.0358,0.2865,0.15959,33.085,-419.239521,-419.230847,-419.229903,-419.272545,9
85284,CC1OC(=N)C2CC12C,3.486,80.94,-0.249,0.0293,0.2783,0.171267,33.529,-403.173249,-403.164611,-403.163667,-403.206094,9
85285,CC1OC(=N)C2CC12O,3.9374,73.75,-0.2525,0.0247,0.2772,0.147436,32.478,-439.09404,-439.085664,-439.084719,-439.126629,9
85286,CC1OC(=N)C2NC12C,3.9711,77.67,-0.2435,0.0206,0.2641,0.159793,32.747,-419.212639,-419.204144,-419.2032,-419.245373,9
85287,CC1OC(=N)C2OC12C,3.6481,73.86,-0.2604,0.0069,0.2672,0.146914,32.093,-439.096605,-439.088149,-439.087205,-439.129386,9
85288,CC1OC(=N)N2CC12C,4.3832,77.06,-0.252,0.0316,0.2836,0.159307,32.666,-419.21276,-419.204222,-419.203278,-419.245649,9
85289,CC1OC(=O)C2CC12C,4.7297,75.37,-0.2574,0.0135,0.2709,0.159179,32.53,-423.075155,-423.066685,-423.065741,-423.107896,9
85290,CC1OC(=O)C2CC12O,5.0312,68.27,-0.2609,0.0084,0.2693,0.135298,31.498,-458.995793,-458.987569,-458.986624,-459.0283,9
85291,CC1OC(=O)C2NC12C,5.3696,72.04,-0.2465,0.0041,0.2505,0.147632,31.789,-439.113205,-439.104863,-439.103919,-439.145846,9
85292,CC1OC(=O)C2OC12C,4.7025,68.26,-0.26,-0.0106,0.2494,0.134747,31.14,-458.995963,-458.987661,-458.986716,-459.028652,9
85293,CC1OC(=O)N2CC12C,5.2865,71.61,-0.2705,0.0172,0.2877,0.14721,31.672,-439.117245,-439.10884,-439.107896,-439.150073,9
85294,CN1CC(=O)C2CC12C,3.3462,79.88,-0.2165,-0.0121,0.2044,0.170278,33.761,-403.157592,-403.14884,-403.147896,-403.19058,9
85295,OC1CC(=O)C2CC12O,3.3554,68.58,-0.2398,-0.0134,0.2264,0.135132,32.15,-458.973739,-458.965455,-458.964511,-459.006327,9
85296,CC1CC(=O)C2CC1C2,3.1278,81.74,-0.2316,-0.0044,0.2272,0.184514,32.006,-387.117605,-387.109637,-387.108692,-387.149918,9
85297,CC1CC(=O)C2CC1O2,2.9527,74.33,-0.2286,-0.0188,0.2098,0.16029,30.63,-423.038361,-423.030546,-423.029602,-423.070737,9
85298,CC1NC(=O)C2CC1C2,3.9675,79.01,-0.2351,0.0359,0.271,0.173949,31.232,-403.190202,-403.182446,-403.181502,-403.222207,9
85299,CC1NC(=O)C2CC1O2,4.0263,71.6,-0.2332,0.0157,0.2489,0.149759,29.837,-439.108987,-439.101434,-439.10049,-439.140855,9
85300,CC1OC(=N)C2CC1C2,3.4519,80.44,-0.25,0.0355,0.2855,0.173405,31.039,-403.164036,-403.156298,-403.155353,-403.196098,9
85301,CC1OC(=N)C2CC1N2,3.7375,76.97,-0.2389,0.0286,0.2675,0.162,30.332,-419.199288,-419.191703,-419.190759,-419.231165,9
85302,CC1OC(=N)C2CC1O2,3.3909,73.13,-0.2536,0.0154,0.269,0.14923,29.611,-439.083674,-439.076167,-439.075223,-439.115538,9
85303,CC1OC(=O)C2CC1C2,4.5512,75.09,-0.2561,0.0188,0.2749,0.161228,30.115,-423.065364,-423.057777,-423.056833,-423.097274,9
85304,CC1OC(=O)C2CC1N2,5.0095,71.64,-0.2414,0.0118,0.2532,0.149816,29.403,-439.099653,-439.092215,-439.091271,-439.131409,9
85305,CC1OC(=O)C2CC1O2,4.2949,67.79,-0.2487,-0.0014,0.2473,0.137029,28.695,-458.983129,-458.975761,-458.974817,-459.014887,9
85306,CN1CC(=O)C2CC1C2,3.1122,79.1,-0.2136,-0.009,0.2046,0.172451,31.286,-403.147048,-403.139148,-403.138204,-403.17932,9
85307,OC1CC(=O)C2CC1C2,2.1728,74.68,-0.2349,-0.0088,0.2261,0.160911,30.821,-423.042349,-423.034599,-423.033654,-423.074591,9
85308,OC1CC(=O)C2CC1O2,3.0758,67.18,-0.2397,-0.03,0.2097,0.137233,28.945,-458.964254,-458.956947,-458.956003,-458.996111,9
85309,CC1CC(=O)C2CCC12,2.9553,81.61,-0.2312,-0.0148,0.2164,0.183578,32.58,-387.119237,-387.110899,-387.109954,-387.152265,9
85310,CC1CC(=O)C2COC12,1.7895,74.78,-0.2402,-0.0232,0.217,0.159888,30.785,-423.043844,-423.035795,-423.034851,-423.076559,9
85311,CC1CC(=O)C2OCC12,3.9623,74.55,-0.2311,-0.0295,0.2016,0.159928,30.842,-423.035904,-423.027831,-423.026887,-423.068666,9
85312,CC1CC(=O)N2CCC12,3.932,78.6,-0.2353,0.0223,0.2576,0.173262,31.095,-403.178836,-403.170826,-403.169882,-403.211518,9
85313,CC1NC(=O)C2CCC12,3.8489,78.81,-0.2338,0.0319,0.2656,0.17324,31.722,-403.192423,-403.18432,-403.183376,-403.225019,9
85314,CC1NC(=O)C2COC12,2.8988,71.85,-0.2424,0.0233,0.2657,0.149501,29.936,-439.115592,-439.107734,-439.10679,-439.148131,9
85315,CC1NC(=O)C2OCC12,5.2268,71.64,-0.2302,0.0122,0.2424,0.149382,30.021,-439.107061,-439.099143,-439.098199,-439.13974,9
85316,CC1NC(=O)N2CCC12,4.4875,75.33,-0.2359,0.0537,0.2896,0.161789,30.857,-419.240477,-419.232432,-419.231487,-419.273164,9
85317,CC1OC(=N)C2CCC12,3.223,79.8,-0.2514,0.0269,0.2783,0.17282,31.445,-403.168216,-403.160162,-403.159218,-403.200847,9
85318,CC1OC(=N)C2COC12,2.1879,72.89,-0.2605,0.0167,0.2772,0.148987,29.674,-439.091136,-439.08331,-439.082365,-439.123772,9
85319,CC1OC(=N)C2OCC12,4.3272,72.96,-0.2541,0.006,0.2601,0.148974,29.725,-439.083344,-439.075488,-439.074543,-439.116077,9
85320,CC1OC(=O)C2CCC12,4.3934,74.66,-0.2579,0.0119,0.2698,0.160683,30.479,-423.070356,-423.062468,-423.061524,-423.102839,9
85321,CC1OC(=O)C2COC12,3.4664,67.78,-0.2659,0.0017,0.2676,0.13689,28.694,-458.992239,-458.984593,-458.983649,-459.02467,9
85322,CC1OC(=O)C2NCC12,4.9456,70.98,-0.2357,0.0079,0.2436,0.149805,29.52,-439.103699,-439.096006,-439.095062,-439.136283,9
85323,CC1OC(=O)C2OCC12,5.2697,67.59,-0.2507,-0.0074,0.2433,0.136779,28.831,-458.983487,-458.975762,-458.974818,-459.0161,9
85324,CC1OC(=O)N2CCC12,5.1005,71.26,-0.2524,0.0381,0.2905,0.149626,29.283,-439.119408,-439.111713,-439.110769,-439.151854,9
85325,CN1CC(=O)C2CCC12,2.9114,79.01,-0.2139,-0.0193,0.1945,0.171725,31.661,-403.15361,-403.145401,-403.144457,-403.186457,9
85326,CN1CC(=O)C2OCC12,3.435,71.15,-0.2135,-0.0361,0.1775,0.148089,30.004,-439.064215,-439.056236,-439.055292,-439.097094,9
85327,OC1CC(=O)C2CCC12,2.0892,74.52,-0.2349,-0.0185,0.2164,0.160127,31.327,-423.043096,-423.035002,-423.034058,-423.076058,9
85328,OC1CC(=O)C2COC12,1.4396,67.77,-0.2437,-0.0279,0.2157,0.136165,29.638,-458.962731,-458.9549,-458.953956,-458.995267,9
85329,OC1CC(=O)C2OCC12,3.4413,67.52,-0.2353,-0.034,0.2013,0.136447,29.598,-458.959998,-458.952182,-458.951237,-458.99258,9
85330,OC1CC(=O)N2CCC12,3.55,72.01,-0.2381,0.0196,0.2577,0.149486,29.911,-439.105248,-439.097458,-439.096514,-439.137713,9
85331,CC1=CC(=O)CC(O)C1,2.8454,80.58,-0.2349,-0.0455,0.1894,0.158935,33.571,-423.073519,-423.06466,-423.063716,-423.106931,9
85332,CC1CC(=O)C=C(C)C1,4.0552,87.65,-0.2301,-0.0406,0.1895,0.182419,34.794,-387.149199,-387.14007,-387.139126,-387.182832,9
85333,CC1CC(=O)C=C(C)N1,5.463,84.37,-0.2097,-0.0217,0.188,0.171415,34.472,-403.203836,-403.194769,-403.193825,-403.23742,9
85334,CC1CC(=O)C=C(N)C1,5.6117,85.63,-0.2138,-0.0167,0.1972,0.171952,34.639,-403.20746,-403.198558,-403.197614,-403.240686,9
85335,CC1CC(C)=CC(=O)N1,4.5212,83.87,-0.2341,-0.0248,0.2092,0.171658,34.163,-403.215583,-403.206611,-403.205667,-403.248997,9
85336,CC1CC(C)=CC(=O)O1,5.2579,80.07,-0.2559,-0.0376,0.2182,0.158817,33.129,-423.092232,-423.083392,-423.082448,-423.125645,9
85337,CC1CC(N)=CC(=N)O1,5.0105,84.08,-0.2045,-0.0022,0.2023,0.160549,33.861,-419.246586,-419.237873,-419.236929,-419.279603,9
85338,CC1CC(N)=CC(=O)N1,5.5634,81.5,-0.2136,-0.0037,0.2099,0.161156,33.963,-419.271165,-419.262449,-419.261505,-419.304125,9
85339,CC1CC(N)=CC(=O)O1,6.689,77.78,-0.2235,-0.0139,0.2096,0.148252,33.05,-439.149344,-439.140717,-439.139772,-439.182337,9
85340,CC1=CC(=O)CN(C1)C,4.1268,85.02,-0.219,-0.0439,0.1751,0.170445,33.849,-403.178154,-403.169111,-403.168167,-403.211754,9
85341,CN1CC(=CC(=O)C1)N,5.6057,82.83,-0.2116,-0.0202,0.1914,0.160143,33.603,-419.235484,-419.22675,-419.225806,-419.268515,9
85342,NC1=CC(=O)CC(O)C1,4.5332,78.55,-0.2183,-0.0198,0.1985,0.148374,33.563,-439.132202,-439.123498,-439.122554,-439.165263,9
85343,CC1CC(=O)C=C1C#C,3.73,87.43,-0.2395,-0.0698,0.1698,0.13486,32.348,-384.706413,-384.697781,-384.696837,-384.74,9
85344,CC1CC(=O)C=C1C#N,2.5712,79.99,-0.261,-0.0938,0.1672,0.124445,30.353,-400.808074,-400.799764,-400.79882,-400.841545,9
85345,CC1NC(=O)C=C1C#C,4.2644,82.51,-0.2466,-0.0573,0.1894,0.123633,32.099,-400.774277,-400.765647,-400.764703,-400.807701,9
85346,CC1OC(=N)C=C1C#C,3.3997,86.05,-0.2427,-0.06,0.1827,0.123585,31.5,-400.752008,-400.743638,-400.742694,-400.784958,9
85347,CC1OC(=N)C=C1C#N,2.3574,79.07,-0.2685,-0.0849,0.1836,0.113256,29.415,-416.85348,-416.845463,-416.844518,-416.886279,9
85348,OC1CC(=O)C=C1C#C,4.1206,80.42,-0.2465,-0.0771,0.1694,0.111203,31.117,-420.628652,-420.620276,-420.619332,-420.661961,9
85349,OC1CC(=O)C=C1C#N,1.7708,73.04,-0.2672,-0.1003,0.1669,0.100772,29.145,-436.72934,-436.721286,-436.720342,-436.762518,9
85350,CC1CC(=O)C=C1C=O,0.7352,78.76,-0.2519,-0.0996,0.1523,0.135059,31.138,-421.88037,-421.871799,-421.870855,-421.914208,9
85351,CC1OC(=N)C=C1C=O,0.44,78.37,-0.2613,-0.0932,0.1681,0.124061,30.105,-437.927825,-437.919611,-437.918667,-437.96083,9
85352,OC1CC(=O)C=C1C=O,1.7778,71.68,-0.2585,-0.1093,0.1492,0.111927,29.435,-457.804877,-457.796843,-457.795899,-457.837911,9
85353,CC1CC(=O)C=CC1=O,0.2224,76.2,-0.2551,-0.095,0.1601,0.136075,30.689,-421.883939,-421.875708,-421.874764,-421.917046,9
85354,C[C-]1OC(=[NH2+])C=CC1=O,7.0188,85.47,-0.1711,-0.0628,0.1083,0.123287,31.864,-437.90986,-437.901204,-437.900259,-437.943666,9
85355,OC1CC(=O)C=CC1=O,1.284,69.82,-0.2544,-0.0994,0.155,0.112587,29.334,-457.805641,-457.797717,-457.796773,-457.838558,9
85356,CC1C=CC(=O)CC1O,3.3711,78.49,-0.2427,-0.0578,0.1849,0.159279,33.234,-423.065221,-423.056555,-423.055611,-423.098374,9
85357,CC1C=CC(=O)CN1C,3.8163,83.62,-0.2213,-0.0498,0.1715,0.170879,33.592,-403.169771,-403.160913,-403.159969,-403.203257,9
85358,CC1CC(=O)C=CC1C,3.7356,85.15,-0.2337,-0.0471,0.1866,0.182971,34.413,-387.137636,-387.128763,-387.127819,-387.170872,9
85359,CC1CC(=O)C=CC1O,3.5749,77.82,-0.2387,-0.0526,0.1861,0.159154,33.389,-423.061301,-423.052562,-423.051618,-423.094465,9
85360,CC1CC(=O)C=CN1C,5.5982,85.05,-0.2041,-0.0225,0.1816,0.171583,33.753,-403.189932,-403.180935,-403.179991,-403.223595,9
85361,CC1NC(=O)C=CC1C,4.3029,81.47,-0.2369,-0.0312,0.2058,0.172284,33.78,-403.204676,-403.195995,-403.195051,-403.237626,9
85362,CC1NC(=O)C=CC1O,3.7342,74.14,-0.2416,-0.0369,0.2047,0.148398,32.809,-439.12787,-439.119297,-439.118352,-439.160789,9
85363,CC1OC(=N)C=CC1O,2.9742,77.03,-0.2525,-0.0463,0.2062,0.148189,32.352,-439.103763,-439.095271,-439.094327,-439.136777,9
85364,CC1OC(=O)C=CC1C,4.8357,78.14,-0.2603,-0.0433,0.217,0.159416,32.762,-423.082869,-423.074256,-423.073312,-423.115916,9
85365,CC1OC(=O)C=CC1O,3.4288,71.11,-0.2694,-0.057,0.2124,0.135895,31.5,-459.007072,-458.998684,-458.99774,-459.040025,9
85366,OC1CC(=O)C=CC1O,2.2838,70.97,-0.2426,-0.0533,0.1893,0.136063,31.706,-458.991293,-458.983011,-458.982067,-459.024064,9
85367,CC1CC(=O)C=CC=C1,3.4754,86.94,-0.2382,-0.0697,0.1685,0.160285,31.921,-385.929359,-385.921047,-385.920103,-385.962438,9
85368,CC1NC(=O)C=CC=C1,4.0781,81.49,-0.2351,-0.057,0.1781,0.149781,31.279,-401.993061,-401.984967,-401.984022,-402.025666,9
85369,CC1OC(=N)C=CC=C1,3.8095,84.91,-0.2321,-0.0601,0.172,0.148785,31.169,-401.967013,-401.958962,-401.958017,-401.999608,9
85370,CC1OC(=O)C=CC=C1,4.696,77.99,-0.2478,-0.071,0.1767,0.136821,30.226,-421.866478,-421.858543,-421.857599,-421.899015,9
85371,OC1CC(=O)C=CC=C1,3.6789,79.38,-0.245,-0.0811,0.1639,0.137024,30.628,-421.850621,-421.842496,-421.841552,-421.883887,9
85372,CC1CC(=N)NC(=O)C1,1.6267,79.27,-0.2555,-0.0112,0.2443,0.16123,32.33,-419.279721,-419.271266,-419.270322,-419.312903,9
85373,CC1CC(=N)NC(=O)N1,2.4329,75.88,-0.2533,0.004,0.2573,0.150291,31.885,-435.342433,-435.334093,-435.333149,-435.375403,9
85374,CC1CC(=N)NC(=O)O1,2.2721,72.16,-0.2652,-0.0071,0.2581,0.137474,30.716,-455.217361,-455.20921,-455.208265,-455.250249,9
85375,CC1CC(=N)OC(=O)C1,3.4525,74.65,-0.2716,-0.0158,0.2558,0.148061,31.527,-439.150255,-439.141828,-439.140884,-439.183713,9
85376,CC1CC(=N)OC(=O)N1,4.3669,71.65,-0.2687,-0.0014,0.2673,0.137225,30.952,-455.214089,-455.205792,-455.204848,-455.247322,9
85377,CC1CC(=N)OC(=O)O1,3.8279,67.96,-0.2862,-0.0125,0.2737,0.124335,29.788,-475.087188,-475.079097,-475.078153,-475.12028,9
85378,CC1CC(=O)CC(=N)O1,3.8266,74.37,-0.2525,-0.0279,0.2245,0.147192,32.009,-439.131486,-439.122971,-439.122027,-439.164994,9
85379,CC1CC(=O)CC(=O)C1,3.7183,77.03,-0.2445,-0.0347,0.2098,0.158818,32.63,-423.088651,-423.080001,-423.079056,-423.122232,9
85380,CC1CC(=O)CC(=O)N1,4.5697,73.37,-0.2432,-0.0247,0.2185,0.147584,32.335,-439.157595,-439.148934,-439.14799,-439.191475,9
85381,CC1CC(=O)CC(=O)O1,3.9193,69.49,-0.2589,-0.0353,0.2235,0.134967,31.102,-459.03261,-459.024251,-459.023307,-459.065968,9
85382,CC1CC(=O)NC(=N)N1,2.2171,75.18,-0.2329,-0.004,0.2289,0.150161,31.959,-435.334336,-435.326016,-435.325072,-435.367311,9
85383,CC1CC(=O)NC(=N)O1,1.7348,72.44,-0.2563,-0.0124,0.2439,0.137142,30.934,-455.209128,-455.200923,-455.199979,-455.2421,9
85384,CC1CC(=O)NC(=O)C1,3.2152,73.81,-0.2579,-0.024,0.234,0.14896,31.41,-439.182465,-439.174142,-439.173198,-439.215577,9
85385,CC1CC(=O)NC(=O)N1,4.0228,70.55,-0.2577,-0.0099,0.2477,0.138086,30.876,-455.245259,-455.237083,-455.236139,-455.278131,9
85386,CC1CC(=O)NC(=O)O1,3.3129,66.9,-0.2721,-0.0217,0.2504,0.125242,29.742,-475.119646,-475.111648,-475.110703,-475.152446,9
85387,CC1OC(=N)CC(=N)O1,3.8813,72.27,-0.2731,0.003,0.276,0.136468,30.817,-455.180326,-455.172159,-455.171215,-455.213243,9
85388,CC1OC(=N)CC(=O)O1,3.9091,67.35,-0.2775,-0.0105,0.267,0.124156,29.943,-475.081032,-475.072998,-475.072053,-475.113867,9
85389,CC1OC(=N)NC(=N)O1,1.862,70.14,-0.2512,0.0084,0.2596,0.125387,30.338,-471.239628,-471.231591,-471.230647,-471.272366,9
85390,CC1OC(=N)NC(=O)O1,1.647,64.83,-0.2707,-0.0029,0.2679,0.113599,29.039,-491.150578,-491.14278,-491.141836,-491.183132,9
85391,CN1CC(=N)NC(=O)C1,1.5415,76.57,-0.2339,-0.0145,0.2193,0.149429,31.316,-435.307698,-435.299421,-435.298477,-435.34065,9
85392,CN1CC(=N)OC(=O)C1,3.3684,71.91,-0.2447,-0.0199,0.2248,0.136334,30.453,-455.178175,-455.169954,-455.16901,-455.211324,9
85393,CN1CC(=O)CC(=O)C1,3.6181,73.61,-0.2371,-0.039,0.1981,0.146493,31.908,-439.117754,-439.109189,-439.108245,-439.151313,9
85394,CN1CC(=O)NC(=O)C1,3.0971,71.12,-0.2401,-0.0277,0.2125,0.137111,30.411,-455.209979,-455.201817,-455.200873,-455.242902,9
85395,OC1CC(=N)NC(=O)C1,1.2614,72.13,-0.2573,-0.0158,0.2415,0.137668,31.126,-455.202515,-455.194328,-455.193384,-455.235469,9
85396,OC1CC(=N)OC(=O)C1,2.9158,67.56,-0.2727,-0.0206,0.2521,0.124484,30.324,-475.072771,-475.064616,-475.063672,-475.105979,9
85397,C1C(CC(=O)CC1=O)O,2.9691,69.73,-0.2473,-0.0416,0.2057,0.135185,31.455,-459.011519,-459.003123,-459.002179,-459.044905,9
85398,C1C(CC(=O)NC1=O)O,2.7701,66.78,-0.2598,-0.0288,0.231,0.125379,30.202,-475.105113,-475.097068,-475.096124,-475.137979,9
85399,CC1=CC(O)CC(=O)C1,3.306,78.9,-0.2424,-0.0173,0.2252,0.158485,33.77,-423.064839,-423.05588,-423.054936,-423.098641,9
85400,CC1=CC(O)CC(=O)N1,3.6656,76.13,-0.2205,-0.01,0.2106,0.147873,33.213,-439.140703,-439.13192,-439.130975,-439.174118,9
85401,CC1CC(=O)CC(C)=C1,2.8268,86.28,-0.2339,-0.0094,0.2245,0.18193,35.015,-387.140993,-387.131748,-387.130804,-387.175004,9
85402,CC1CC(=O)NC(C)=C1,3.2684,83.53,-0.2124,0.0014,0.2138,0.171391,34.43,-403.217456,-403.208415,-403.207471,-403.251012,9
85403,CC1CC(=O)NC(C)=N1,1.8871,79.1,-0.2498,-0.0132,0.2366,0.159772,33.362,-419.280427,-419.271556,-419.270612,-419.313903,9
85404,CC1CC(=O)NC(N)=N1,2.6308,75.81,-0.236,-0.0023,0.2337,0.149482,32.732,-435.337244,-435.328753,-435.327809,-435.370178,9
85405,CC1CC(=O)OC(C)=N1,2.2412,74.8,-0.2693,-0.0196,0.2496,0.146857,32.371,-439.153773,-439.145026,-439.144082,-439.187254,9
85406,CC1NC(=O)CC(C)=C1,3.7323,83.46,-0.2363,0.0162,0.2525,0.171304,34.327,-403.212423,-403.20326,-403.202316,-403.246655,9
85407,CC1NC(=O)NC(C)=C1,3.4699,79.62,-0.2077,0.0186,0.2263,0.160252,34.129,-419.279746,-419.270629,-419.269685,-419.313863,9
85408,CC1OC(=N)CC(C)=C1,3.3084,84.12,-0.2455,0.014,0.2595,0.170548,34.252,-403.182696,-403.173437,-403.172493,-403.21779,9
85409,CC1OC(=O)CC(C)=C1,4.3864,79.4,-0.2537,0.0092,0.2629,0.158245,33.377,-423.085354,-423.076211,-423.075267,-423.120575,9
85410,CC1OC(=O)NC(C)=C1,4.6711,75.48,-0.2215,0.0067,0.2282,0.147686,32.758,-439.153569,-439.144781,-439.143837,-439.187155,9
85411,CC1(C)CC(=O)CC1O,2.4759,77.96,-0.2359,-0.016,0.2199,0.180581,36.828,-424.266264,-424.256694,-424.25575,-424.30013,9
85412,CC1(C)NC(=O)CC1O,3.0451,75.01,-0.242,0.0269,0.2689,0.170199,35.942,-440.340944,-440.33164,-440.330696,-440.374473,9
85413,CC1(C)OC(=N)CC1O,2.8166,76.45,-0.2535,0.0309,0.2843,0.169717,35.814,-440.317753,-440.308369,-440.307425,-440.351419,9
85414,CC1(C)OC(=O)CC1O,4.645,71.32,-0.2592,0.0175,0.2767,0.157548,34.733,-460.220156,-460.211019,-460.210075,-460.253603,9
85415,CC1(O)CC(=O)CC1O,3.0603,70.85,-0.2415,-0.0195,0.222,0.157037,35.586,-460.194935,-460.185687,-460.184742,-460.228519,9
85416,CC1CC(=N)OC1(C)C,3.3672,83.0,-0.2496,0.0347,0.2842,0.19366,36.724,-404.392146,-404.382761,-404.381817,-404.425685,9
85417,CC1CC(=O)CC1(C)C,2.9496,84.62,-0.2333,-0.0119,0.2214,0.204498,37.739,-388.338789,-388.32919,-388.328246,-388.372619,9
85418,CC1CC(=O)CC1(C)O,3.0508,77.78,-0.2339,-0.011,0.2229,0.180697,36.687,-424.269563,-424.260143,-424.259199,-424.303296,9
85419,CC1CC(=O)NC1(C)C,4.0111,82.18,-0.2334,0.0394,0.2727,0.193849,37.174,-404.415833,-404.40629,-404.405346,-404.44947,9
85420,CC1CC(=O)OC1(C)C,4.4493,77.88,-0.2582,0.0192,0.2775,0.181533,35.742,-424.294782,-424.285578,-424.284634,-424.328157,9
85421,CC1NC(=O)CC1(C)C,3.9348,82.09,-0.234,0.0375,0.2716,0.194052,37.016,-404.413706,-404.404234,-404.40329,-404.447222,9
85422,CC1NC(=O)CC1(C)O,3.3868,75.17,-0.2361,0.0342,0.2703,0.170274,35.967,-440.341749,-440.332466,-440.331522,-440.375183,9
85423,CC1NC(=O)NC1(C)C,4.1317,78.44,-0.2419,0.0641,0.306,0.183123,36.345,-420.475554,-420.466318,-420.465373,-420.508698,9
85424,CC1NC(=O)OC1(C)C,4.9956,74.67,-0.2572,0.058,0.3152,0.170491,35.174,-440.358072,-440.348957,-440.348013,-440.391326,9
85425,CC1OC(=N)CC1(C)C,3.3225,83.22,-0.2513,0.0345,0.2858,0.193653,36.745,-404.390748,-404.381287,-404.380343,-404.424305,9
85426,CC1OC(=N)CC1(C)O,3.4446,76.17,-0.2515,0.0336,0.2851,0.169905,35.6,-440.317277,-440.308084,-440.30714,-440.350654,9
85427,CC1OC(=N)OC1(C)C,4.4904,76.1,-0.2475,0.0615,0.309,0.169892,35.038,-440.328242,-440.319117,-440.318173,-440.361633,9
85428,CC1OC(=O)CC1(C)C,4.46,77.74,-0.2595,0.0182,0.2777,0.181659,35.681,-424.29209,-424.282883,-424.281939,-424.325427,9
85429,CC1OC(=O)CC1(C)O,4.9331,70.98,-0.2598,0.018,0.2778,0.157678,34.664,-460.219656,-460.210611,-460.209667,-460.252966,9
85430,CC1OC(=O)NC1(C)C,5.1023,74.78,-0.2573,0.0541,0.3114,0.170512,35.154,-440.356854,-440.347708,-440.346763,-440.390144,9
85431,CC1OC(=O)OC1(C)C,5.3671,71.0,-0.2833,0.0475,0.3308,0.157969,33.867,-460.236802,-460.227869,-460.226924,-460.270098,9
85432,CC1(CC(=O)CN1C)C,2.9191,82.23,-0.2156,-0.0145,0.2011,0.192301,37.119,-404.375648,-404.365998,-404.365053,-404.409485,9
85433,CC1CC(=N)OC11CC1,3.0861,80.52,-0.2437,0.0311,0.2748,0.171329,33.058,-403.164951,-403.156504,-403.15556,-403.197881,9
85434,CC1CC(=O)CC11CC1,2.8364,81.93,-0.2341,-0.0132,0.221,0.182244,34.08,-387.118192,-387.109491,-387.108547,-387.151502,9
85435,CC1CC(=O)CC11CN1,3.5964,78.45,-0.2348,-0.0164,0.2184,0.171008,33.173,-403.15978,-403.151213,-403.150269,-403.193071,9
85436,CC1CC(=O)CC11CO1,3.0533,74.73,-0.2416,-0.0203,0.2213,0.158026,32.571,-423.043401,-423.034868,-423.033924,-423.076783,9
85437,CC1CC(=O)NC11CC1,3.778,79.65,-0.2308,0.0364,0.2672,0.171554,33.532,-403.188729,-403.180159,-403.179215,-403.221782,9
85438,CC1CC(=O)OC11CC1,4.2335,75.42,-0.2607,0.0151,0.2758,0.159199,32.072,-423.067524,-423.059254,-423.05831,-423.100333,9
85439,CC1NC(=O)CC11CC1,3.84,79.23,-0.2358,0.038,0.2737,0.171947,33.232,-403.190389,-403.181887,-403.180943,-403.223455,9
85440,CC1NC(=O)CC11CN1,4.7267,75.84,-0.2372,0.0341,0.2713,0.160659,32.335,-419.231367,-419.223005,-419.222061,-419.264392,9
85441,CC1NC(=O)CC11CO1,4.1356,72.16,-0.2437,0.0306,0.2743,0.147595,31.791,-439.115186,-439.10682,-439.105875,-439.148417,9
85442,CC1NC(=O)NC11CC1,4.0068,75.98,-0.2309,0.0638,0.2947,0.160687,32.819,-419.248234,-419.239899,-419.238954,-419.28085,9
85443,CC1NC(=O)OC11CC1,4.8596,72.19,-0.2582,0.0552,0.3134,0.148214,31.479,-439.128779,-439.120633,-439.119689,-439.16147,9
85444,CC1OC(=N)CC11CC1,3.2623,80.35,-0.2523,0.0334,0.2857,0.171555,32.945,-403.165989,-403.157544,-403.156599,-403.198994,9
85445,CC1OC(=N)CC11CN1,4.0463,76.95,-0.2517,0.0295,0.2813,0.160211,32.059,-419.206647,-419.198329,-419.197385,-419.239672,9
85446,CC1OC(=N)CC11CO1,3.6516,73.21,-0.2574,0.0248,0.2822,0.147271,31.436,-439.089879,-439.081603,-439.080659,-439.12299,9
85447,CC1OC(=N)OC11CC1,4.3318,73.68,-0.2467,0.0584,0.3051,0.147547,31.343,-439.098317,-439.090159,-439.089215,-439.131175,9
85448,CC1OC(=O)CC11CC1,4.4206,75.12,-0.26,0.0175,0.2775,0.159367,31.998,-423.068628,-423.060332,-423.059388,-423.101562,9
85449,CC1OC(=O)CC11CN1,4.8105,71.76,-0.2554,0.0134,0.2688,0.148082,31.085,-439.109304,-439.101161,-439.100217,-439.142178,9
85450,CC1OC(=O)CC11CO1,4.6311,68.05,-0.2671,0.0087,0.2758,0.135122,30.472,-458.992206,-458.984103,-458.983159,-459.025162,9
85451,CC1OC(=O)NC11CC1,4.9829,72.28,-0.2438,0.0524,0.2962,0.148121,31.598,-439.12812,-439.119941,-439.118997,-439.160835,9
85452,CC1OC(=O)OC11CC1,5.21,68.53,-0.276,0.0446,0.3206,0.135641,30.163,-459.006753,-458.99878,-458.997836,-459.039586,9
85453,CN1CC(=O)CC12CC2,2.8066,79.42,-0.2111,-0.0156,0.1955,0.170261,33.31,-403.149186,-403.140628,-403.139683,-403.182292,9
85454,OC1CC(=N)OC11CC1,2.7026,74.0,-0.2456,0.0279,0.2735,0.147585,32.008,-439.088216,-439.079933,-439.078989,-439.12107,9
85455,OC1CC(=O)CC11CC1,2.3988,75.41,-0.235,-0.0164,0.2186,0.158672,32.936,-423.043397,-423.034914,-423.03397,-423.076523,9
85456,OC1CC(=O)CC11CN1,2.3948,71.5,-0.2455,-0.0249,0.2207,0.147702,31.851,-439.08501,-439.076772,-439.075828,-439.11797,9
85457,OC1CC(=O)CC11CO1,2.5388,68.12,-0.244,-0.0212,0.2227,0.134463,31.313,-458.967123,-458.958848,-458.957904,-459.000292,9
85458,OC1CC(=O)NC11CC1,3.0681,72.83,-0.239,0.0275,0.2665,0.147895,32.35,-439.113969,-439.105605,-439.104661,-439.147002,9
85459,OC1CC(=O)OC11CC1,4.5081,68.95,-0.2628,0.0135,0.2764,0.135441,30.87,-458.990458,-458.982402,-458.981458,-459.023203,9
85460,CC1CC(=N)OC1C#C,3.077,78.95,-0.2604,0.0211,0.2815,0.147091,33.01,-401.940238,-401.931511,-401.930567,-401.973667,9
85461,CC1CC(=N)OC1C#N,3.7244,73.87,-0.2806,0.0017,0.2823,0.136615,31.07,-418.045091,-418.036691,-418.035747,-418.078367,9
85462,CC1CC(=O)CC1C#C,2.7289,80.57,-0.2386,-0.0171,0.2215,0.157795,34.213,-385.897206,-385.88822,-385.887276,-385.930938,9
85463,CC1CC(=O)CC1C#N,4.0912,75.5,-0.2538,-0.0317,0.2221,0.147452,32.172,-402.004739,-401.996085,-401.99514,-402.038368,9
85464,CC1CC(=O)NC1C#C,3.5595,77.65,-0.2422,0.0204,0.2626,0.147497,33.305,-401.966159,-401.957369,-401.956425,-401.999646,9
85465,CC1CC(=O)OC1C#C,4.3578,73.64,-0.2663,0.0088,0.2751,0.134924,32.046,-421.842143,-421.833575,-421.832631,-421.875471,9
85466,CC1CC(=O)OC1C#N,4.7918,68.64,-0.2855,-0.0098,0.2757,0.124451,30.11,-437.946199,-437.93796,-437.937016,-437.979365,9
85467,CC1NC(=O)CC1C#C,3.4871,78.11,-0.2415,0.028,0.2695,0.147519,33.398,-401.968582,-401.959792,-401.958848,-402.001998,9
85468,CC1NC(=O)CC1C#N,3.0342,72.96,-0.2582,0.0113,0.2695,0.137219,31.343,-418.075452,-418.067003,-418.066059,-418.108748,9
85469,CC1NC(=O)NC1C#C,3.8872,74.3,-0.2495,0.0256,0.2751,0.136567,32.581,-418.025566,-418.016975,-418.016031,-418.058702,9
85470,CC1NC(=O)NC1C#N,4.4618,69.32,-0.2656,0.0054,0.271,0.126147,30.627,-434.131028,-434.122779,-434.121834,-434.163978,9
85471,CC1NC(=O)OC1C#C,4.9417,70.78,-0.2662,0.0118,0.278,0.123945,31.357,-437.90243,-437.894025,-437.893081,-437.935551,9
85472,CC1NC(=O)OC1C#N,4.9417,65.72,-0.2838,-0.0102,0.2735,0.113438,29.452,-454.005452,-453.997355,-453.99641,-454.03848,9
85473,CC1OC(=N)CC1C#C,2.8056,79.35,-0.2593,0.0223,0.2815,0.147137,33.098,-401.944203,-401.935462,-401.934518,-401.977628,9
85474,CC1OC(=N)CC1C#N,2.2753,74.14,-0.2748,0.0054,0.2803,0.136822,31.04,-418.05055,-418.042157,-418.041213,-418.083834,9
85475,CC1OC(=N)NC1C#C,3.4931,75.71,-0.234,0.022,0.256,0.136082,32.394,-417.998107,-417.989543,-417.988599,-418.031322,9
85476,CC1OC(=N)NC1C#N,3.7972,70.78,-0.2522,0.0017,0.2539,0.125531,30.511,-434.103065,-434.094806,-434.093862,-434.136145,9
85477,CC1OC(=N)OC1C#C,4.2167,72.16,-0.2564,0.0096,0.266,0.123311,31.227,-437.872557,-437.864145,-437.8632,-437.905828,9
85478,CC1OC(=N)OC1C#N,4.1048,67.25,-0.2758,-0.0117,0.2641,0.112777,29.322,-453.975491,-453.967392,-453.966448,-454.008625,9
85479,CC1OC(=O)CC1C#C,3.918,73.97,-0.2636,0.0078,0.2715,0.135008,32.116,-421.84628,-421.837712,-421.836768,-421.879565,9
85480,CC1OC(=O)CC1C#N,1.4694,68.95,-0.2846,-0.0086,0.276,0.124681,30.068,-437.952011,-437.943788,-437.942844,-437.98516,9
85481,CC1OC(=O)NC1C#C,4.6894,70.43,-0.2691,0.0152,0.2843,0.124118,31.259,-437.905321,-437.896932,-437.895987,-437.938476,9
85482,CC1OC(=O)OC1C#C,5.1819,66.9,-0.2901,0.0035,0.2936,0.111442,30.036,-457.780211,-457.771991,-457.771047,-457.81341,9
85483,CC1OC(=O)OC1C#N,5.0511,62.04,-0.3118,-0.0186,0.2932,0.100886,28.153,-473.882242,-473.874329,-473.873384,-473.915322,9
85484,CN1CC(=O)CC1C#C,2.2682,77.19,-0.2185,-0.0223,0.1962,0.145921,33.355,-401.921914,-401.913005,-401.912061,-401.955851,9
85485,CN1CC(=O)CC1C#N,4.2908,72.11,-0.2364,-0.0377,0.1988,0.135671,31.311,-418.028342,-418.019762,-418.018818,-418.062183,9
85486,NC1CC(=N)OC1C#N,3.319,70.4,-0.2651,-0.0036,0.2615,0.125763,30.648,-434.089075,-434.080832,-434.079888,-434.122184,9
85487,[NH3+]C1CC(=O)[N-]C1C#N,8.7159,72.53,-0.2042,-0.0052,0.199,0.125505,29.94,-434.040485,-434.032579,-434.031635,-434.072972,9
85488,NC1CC(=O)OC1C#N,4.6159,65.13,-0.2649,-0.0129,0.252,0.113664,29.685,-453.989125,-453.981056,-453.980112,-454.022056,9
85489,OC1CC(=N)OC1C#C,2.5175,72.04,-0.2633,0.0164,0.2797,0.123301,31.907,-437.860062,-437.85151,-437.850566,-437.893392,9
85490,OC1CC(=N)OC1C#N,3.3941,67.63,-0.2805,-0.0101,0.2705,0.113011,29.59,-453.96791,-453.959887,-453.958943,-454.000849,9
85491,OC1CC(=O)CC1C#C,2.2404,73.51,-0.2421,-0.0223,0.2198,0.134154,33.037,-421.818128,-421.809376,-421.808432,-421.851649,9
85492,OC1CC(=O)CC1C#N,4.548,68.52,-0.2583,-0.0375,0.2208,0.123771,31.016,-437.925552,-437.917117,-437.916173,-437.958995,9
85493,OC1CC(=O)NC1C#C,3.0903,70.48,-0.2468,0.0103,0.2571,0.124043,31.935,-437.89098,-437.882551,-437.881607,-437.924128,9
85494,OC1CC(=O)OC1C#C,4.0396,66.88,-0.2659,0.0031,0.269,0.111123,30.951,-457.761813,-457.753421,-457.752477,-457.795033,9
85495,OC1CC(=O)OC1C#N,5.396,61.94,-0.2864,-0.0161,0.2703,0.10061,29.018,-473.865569,-473.857502,-473.856558,-473.898653,9
85496,CC1CC(=N)OC1C=O,4.4611,73.53,-0.2545,-0.0411,0.2134,0.147167,31.728,-439.11661,-439.107996,-439.107051,-439.150274,9
85497,CC1CC(=O)CC1C=O,2.0696,75.64,-0.2482,-0.0361,0.212,0.157501,33.231,-423.072426,-423.063313,-423.062369,-423.107118,9
85498,CC1CC(=O)CN1C=O,3.9646,73.75,-0.2508,-0.0347,0.2161,0.14712,31.83,-439.143827,-439.135095,-439.134151,-439.177919,9
85499,CC1CC(=O)NC1C=O,4.4377,72.63,-0.2462,-0.0404,0.2058,0.147324,32.132,-439.144705,-439.135961,-439.135017,-439.178502,9
85500,CC1CC(=O)OC1C=O,5.6147,68.33,-0.2672,-0.0469,0.2203,0.135004,30.793,-459.018509,-459.010048,-459.009104,-459.052034,9
85501,CC1NC(=O)CC1C=O,3.0182,72.85,-0.2474,-0.0343,0.2131,0.147295,32.306,-439.144667,-439.135786,-439.134842,-439.178987,9
85502,CC1NC(=O)NC1C=O,4.8304,68.76,-0.2477,-0.0456,0.2021,0.136265,31.585,-455.202978,-455.194351,-455.193407,-455.236614,9
85503,CC1NC(=O)OC1C=O,5.9062,65.35,-0.2703,-0.0446,0.2258,0.123828,30.155,-475.077656,-475.069283,-475.068339,-475.111217,9
85504,CC1OC(=N)CC1C=O,2.3331,73.95,-0.2596,-0.0373,0.2223,0.146976,31.976,-439.120533,-439.111739,-439.110795,-439.154745,9
85505,CC1OC(=N)NC1C=O,4.8167,70.42,-0.2364,-0.0455,0.1909,0.136059,31.121,-455.175828,-455.167363,-455.166419,-455.209392,9
85506,CC1OC(=N)OC1C=O,5.2984,66.83,-0.2601,-0.0491,0.211,0.123245,30.013,-475.0482,-475.039861,-475.038917,-475.081825,9
85507,CC1OC(=O)CC1C=O,2.6682,68.82,-0.2651,-0.0436,0.2215,0.134763,31.045,-459.022221,-459.013575,-459.012631,-459.056381,9
85508,CC1OC(=O)NC1C=O,5.6026,65.23,-0.2661,-0.0514,0.2147,0.124137,29.976,-475.083252,-475.074971,-475.074027,-475.11675,9
85509,CC1OC(=O)OC1C=O,6.3664,61.71,-0.2767,-0.0545,0.2222,0.111395,28.83,-494.955564,-494.94742,-494.946476,-494.989087,9
85510,CN1CC(=O)CC1C=O,3.7544,72.02,-0.225,-0.0364,0.1886,0.145912,32.105,-439.10392,-439.095004,-439.094059,-439.138595,9
85511,OC1CC(=N)OC1C=O,2.1242,66.3,-0.2662,-0.0621,0.2042,0.123911,30.112,-475.042862,-475.034738,-475.033794,-475.076196,9
85512,OC1CC(=O)CC1C=O,2.4843,69.46,-0.2446,-0.0276,0.2171,0.134222,31.807,-458.999105,-458.990349,-458.989405,-459.033455,9
85513,OC1CC(=O)NC1C=O,3.4261,65.64,-0.2541,-0.0396,0.2145,0.123749,30.871,-475.070854,-475.062383,-475.061439,-475.104474,9
85514,OC1CC(=O)OC1C=O,1.8155,61.15,-0.2721,-0.067,0.205,0.111767,29.143,-494.944538,-494.936575,-494.935631,-494.97778,9
85515,CC1CC(=N)OC2CC12,3.2037,80.43,-0.2415,0.0285,0.27,0.172592,32.163,-403.158009,-403.149878,-403.148933,-403.190593,9
85516,CC1CC(=O)CC2CC12,2.8818,81.89,-0.2336,-0.0109,0.2227,0.183601,33.121,-387.118464,-387.110002,-387.109057,-387.152074,9
85517,CC1CC(=O)CC2CN12,1.6122,78.49,-0.2339,-0.0189,0.215,0.171389,32.463,-403.153905,-403.145564,-403.14462,-403.18707,9
85518,CC1CC(=O)CC2NC12,3.6428,78.72,-0.2321,-0.007,0.2251,0.172341,32.25,-403.164628,-403.156327,-403.155383,-403.197755,9
85519,CC1CC(=O)CC2OC12,2.2351,74.99,-0.2401,-0.0151,0.225,0.159471,31.523,-423.048702,-423.040476,-423.039531,-423.081749,9
85520,CC1CC(=O)CN2CC12,2.7178,78.46,-0.2187,-0.0185,0.2002,0.171525,32.41,-403.151396,-403.143034,-403.142089,-403.184604,9
85521,CC1CC(=O)NC2CC12,3.8042,79.17,-0.2298,0.0326,0.2624,0.172962,32.541,-403.187922,-403.179671,-403.178727,-403.220615,9
85522,CC1CC(=O)OC2CC12,4.4301,75.1,-0.2566,0.013,0.2697,0.160271,31.312,-423.059307,-423.051295,-423.050351,-423.091809,9
85523,CC1NC(=O)CC2CC12,3.9201,78.17,-0.2288,0.0375,0.2663,0.173244,32.326,-403.183594,-403.175379,-403.174435,-403.216549,9
85524,CC1NC(=O)CC2NC12,4.9095,76.16,-0.2342,0.0396,0.2738,0.161791,31.467,-419.23423,-419.226133,-419.225189,-419.266979,9
85525,CC1NC(=O)CC2OC12,4.1104,72.42,-0.2424,0.0313,0.2737,0.148894,30.735,-439.117915,-439.109866,-439.108922,-439.15077,9
85526,CC1NC(=O)CN2CC12,3.8182,75.87,-0.2225,0.0267,0.2492,0.161177,31.567,-419.224362,-419.216233,-419.215289,-419.256986,9
85527,CC1NC(=O)NC2CC12,4.0115,75.84,-0.2304,0.0591,0.2895,0.162031,31.823,-419.250636,-419.242559,-419.241615,-419.283096,9
85528,CC1NC(=O)OC2CC12,5.0729,72.06,-0.253,0.0494,0.3024,0.149291,30.607,-439.12279,-439.114904,-439.11396,-439.1552,9
85529,CC1OC(=N)CC2CC12,3.3527,80.27,-0.2499,0.0325,0.2825,0.172472,32.184,-403.16477,-403.156583,-403.155639,-403.197437,9
85530,CC1OC(=N)CC2NC12,3.6622,76.29,-0.2481,0.0336,0.2817,0.161347,31.297,-419.200703,-419.192684,-419.19174,-419.23333,9
85531,CC1OC(=N)CC2OC12,2.3951,72.45,-0.2554,0.0261,0.2815,0.148399,30.597,-439.083659,-439.075671,-439.074727,-439.116478,9
85532,CC1OC(=N)CN2CC12,3.088,77.01,-0.2374,0.0238,0.2612,0.160702,31.307,-419.19787,-419.189826,-419.188882,-419.230358,9
85533,CC1OC(=N)OC2CC12,4.6475,73.48,-0.2406,0.0478,0.2884,0.148293,30.682,-439.088295,-439.080367,-439.079423,-439.120916,9
85534,CC1OC(=O)CC2CC12,4.3844,75.27,-0.2591,0.0164,0.2755,0.160213,31.303,-423.066525,-423.058469,-423.057524,-423.099118,9
85535,CC1OC(=O)CC2NC12,4.7695,71.16,-0.2537,0.0194,0.2731,0.14906,30.408,-439.102217,-439.094315,-439.093371,-439.134888,9
85536,CC1OC(=O)CC2OC12,4.6701,68.56,-0.2654,0.0128,0.2782,0.135856,29.746,-458.99061,-458.982685,-458.981741,-459.023472,9
85537,CC1OC(=O)CN2CC12,3.6031,71.9,-0.237,0.007,0.2439,0.148397,30.453,-439.099082,-439.091145,-439.0902,-439.131563,9
85538,CC1OC(=O)NC2CC12,4.8652,72.14,-0.2417,0.0482,0.2899,0.149157,30.726,-439.125686,-439.117762,-439.116817,-439.158127,9
85539,CC1OC(=O)OC2CC12,5.4321,68.42,-0.2742,0.0353,0.3095,0.136254,29.606,-458.99616,-458.988403,-458.987459,-459.028577,9
85540,CN1CC(=N)OC2CC12,3.2105,78.19,-0.219,0.0303,0.2494,0.160255,31.431,-419.188579,-419.180458,-419.179514,-419.221225,9
85541,CN1CC(=O)CC2CC12,2.8569,79.77,-0.2166,-0.01,0.2065,0.171547,32.308,-403.151298,-403.143012,-403.142068,-403.184067,9
85542,CN1CC(=O)NC2CC12,3.7834,76.56,-0.2121,0.0291,0.2412,0.160967,31.747,-419.215806,-419.20764,-419.206696,-419.248424,9
85543,CN1CC(=O)OC2CC12,4.4386,73.01,-0.225,0.013,0.238,0.147961,30.569,-439.08984,-439.081838,-439.080894,-439.122409,9
85544,OC1CC(=N)OC2CC12,1.9802,73.38,-0.2471,0.0224,0.2695,0.149075,30.929,-439.081517,-439.073631,-439.072687,-439.113929,9
85545,OC1CC(=O)CC2CC12,3.0513,74.29,-0.2402,-0.0172,0.223,0.160291,31.8,-423.040987,-423.032781,-423.031837,-423.074072,9
85546,OC1CC(=O)CC2NC12,3.7969,71.31,-0.2397,-0.0141,0.2256,0.149172,30.813,-439.089773,-439.081837,-439.080893,-439.122577,9
85547,OC1CC(=O)CC2OC12,3.9162,67.45,-0.2475,-0.0219,0.2256,0.136491,29.781,-458.970967,-458.963242,-458.962298,-459.003547,9
85548,OC1CC(=O)CN2CC12,2.9308,71.4,-0.2297,-0.0166,0.2131,0.148196,30.868,-439.073986,-439.066101,-439.065156,-439.106417,9
85549,OC1CC(=O)NC2CC12,2.6508,72.15,-0.2353,0.0271,0.2624,0.149432,31.325,-439.111353,-439.103357,-439.102413,-439.143837,9
85550,OC1CC(=O)OC2CC12,4.1834,67.76,-0.2547,0.0141,0.2688,0.136814,29.801,-458.982982,-458.975341,-458.974397,-459.015147,9
85551,CC1=CCC(=O)CC1O,2.9252,77.97,-0.2404,-0.0195,0.221,0.158671,33.684,-423.064404,-423.055452,-423.054508,-423.098163,9
85552,CC1=CNC(=O)CC1O,3.4345,76.21,-0.2199,-0.0122,0.2078,0.148188,33.083,-439.13915,-439.130366,-439.129422,-439.172528,9
85553,CC1CC(=O)CC=C1C,2.9855,85.49,-0.2324,-0.0089,0.2235,0.182327,34.808,-387.137961,-387.128877,-387.127933,-387.171768,9
85554,CC1CC(=O)NC=C1C,3.3112,83.59,-0.2082,0.0014,0.2096,0.171732,34.257,-403.212922,-403.203995,-403.20305,-403.246335,9
85555,CC1NC(=O)CC=C1C,4.0068,82.69,-0.2355,0.0163,0.2518,0.171511,34.232,-403.210153,-403.201032,-403.200088,-403.244362,9
85556,CC1NC(=O)NC=C1C,3.5168,79.48,-0.2057,0.0172,0.223,0.160532,33.938,-419.275982,-419.266974,-419.26603,-419.309743,9
85557,CC1OC(=N)CC=C1C,3.5731,83.18,-0.245,0.012,0.2569,0.170698,34.241,-403.181278,-403.172104,-403.17116,-403.215572,9
85558,CC1OC(=N)CN=C1N,5.0631,75.74,-0.237,0.0165,0.2534,0.148798,32.986,-435.292764,-435.284073,-435.283129,-435.326004,9
85559,CC1OC(=O)CC=C1C,4.5381,78.26,-0.2494,0.0076,0.2571,0.158463,33.325,-423.083674,-423.074638,-423.073694,-423.117986,9
85560,CC1OC(=O)CN=C1N,5.5276,70.53,-0.2357,0.012,0.2477,0.136312,32.219,-455.194998,-455.186332,-455.185388,-455.228505,9
85561,CC1OC(=O)NC=C1C,4.597,75.56,-0.2182,0.0057,0.224,0.147835,32.697,-439.150232,-439.141455,-439.14051,-439.183705,9
85562,NC1=NCC(=O)CC1O,4.8978,70.5,-0.22,-0.0133,0.2066,0.136502,32.204,-455.173729,-455.165165,-455.16422,-455.207609,9
85563,CC1CC(=N)OCC1=O,0.5946,73.66,-0.2517,-0.0327,0.219,0.147594,31.837,-439.125152,-439.116581,-439.115636,-439.158778,9
85564,CC1CC(=O)CCC1=O,0.2507,75.65,-0.2489,-0.033,0.2159,0.159042,32.598,-423.08676,-423.077991,-423.077047,-423.120577,9
85565,CC1CC(=O)CNC1=O,0.9383,72.59,-0.2497,-0.0301,0.2196,0.148011,32.049,-439.15439,-439.14573,-439.144786,-439.188268,9
85566,CC1CC(=O)COC1=N,0.6903,73.54,-0.2517,-0.0324,0.2193,0.147549,31.85,-439.124244,-439.115716,-439.114772,-439.15781,9
85567,CC1CC(=O)COC1=O,1.8855,68.06,-0.261,-0.0384,0.2226,0.135381,30.934,-459.022436,-459.01398,-459.013036,-459.055959,9
85568,CC1CC(=O)NCC1=O,1.2872,72.47,-0.2485,-0.0307,0.2178,0.148049,32.042,-439.154686,-439.146014,-439.14507,-439.188488,9
85569,CC1CC(=O)OCC1=O,2.1464,68.51,-0.2618,-0.0387,0.2231,0.135276,30.978,-459.025647,-459.017186,-459.016242,-459.059246,9
85570,CC1NC(=N)COC1=O,2.3531,70.59,-0.2374,-0.0018,0.2357,0.137129,31.217,-455.188176,-455.179747,-455.178803,-455.221598,9
85571,CC1NC(=O)CCC1=O,1.3824,72.68,-0.2462,-0.0312,0.215,0.14816,31.97,-439.156186,-439.147619,-439.146674,-439.190003,9
85572,CC1NC(=O)CNC1=O,0.6823,69.98,-0.251,0.0135,0.2645,0.137634,31.217,-455.222647,-455.21405,-455.213106,-455.257302,9
85573,CC1NC(=O)COC1=N,1.8208,70.47,-0.2519,0.0096,0.2615,0.137198,31.099,-455.191555,-455.183164,-455.18222,-455.224918,9
85574,CC1NC(=O)COC1=O,2.6894,65.6,-0.2616,-0.0062,0.2554,0.124799,30.245,-475.092064,-475.083712,-475.082768,-475.125703,9
85575,CC1NC(=O)NCC1=O,1.1361,68.67,-0.2455,-0.035,0.2105,0.137363,31.254,-455.212721,-455.204302,-455.203358,-455.246248,9
85576,CC1NC(=O)OCC1=O,2.7662,65.19,-0.2598,-0.0454,0.2143,0.124602,30.116,-475.084811,-475.076564,-475.075619,-475.118375,9
85577,CC1OC(=N)CCC1=O,0.753,73.38,-0.2506,-0.0332,0.2174,0.147654,31.827,-439.127318,-439.118789,-439.117845,-439.160923,9
85578,CC1OC(=N)CNC1=O,1.6885,70.48,-0.2513,0.0104,0.2618,0.137192,31.12,-455.193759,-455.185362,-455.184418,-455.227089,9
85579,CC1OC(=N)COC1=N,1.7744,71.89,-0.267,0.0055,0.2725,0.136849,30.797,-455.164844,-455.156573,-455.155628,-455.197974,9
85580,CC1OC(=N)COC1=O,2.7959,66.77,-0.2709,-0.0105,0.2604,0.124507,29.944,-475.064731,-475.056543,-475.055599,-475.097877,9
85581,CC1OC(=N)OCC1=O,1.7091,67.1,-0.2537,-0.0466,0.207,0.123505,30.282,-475.051955,-475.043663,-475.042719,-475.085441,9
85582,CC1OC(=O)CCC1=O,1.8908,68.37,-0.2598,-0.0392,0.2206,0.135375,30.937,-459.027945,-459.019551,-459.018607,-459.061485,9
85583,CC1OC(=O)CNC1=N,3.7091,70.51,-0.241,0.0029,0.2439,0.13687,31.365,-455.189765,-455.181304,-455.180359,-455.223094,9
85584,CC1OC(=O)CNC1=O,2.4528,65.57,-0.2608,-0.0025,0.2583,0.124713,30.282,-475.094485,-475.086115,-475.085171,-475.128097,9
85585,CC1OC(=O)COC1=N,2.6113,66.7,-0.2706,-0.0086,0.262,0.124512,29.928,-475.064657,-475.056495,-475.055551,-475.09774,9
85586,CC1OC(=O)COC1=O,2.3005,61.71,-0.2841,-0.0169,0.2672,0.112206,29.057,-494.964342,-494.956279,-494.955335,-494.997425,9
85587,CC1OC(=O)NCC1=O,2.5907,65.65,-0.2592,-0.044,0.2151,0.124309,30.278,-475.087793,-475.079477,-475.078533,-475.121282,9
85588,CC1OC(=O)OCC1=O,2.6255,62.03,-0.2688,-0.0535,0.2153,0.111402,29.263,-494.957651,-494.949486,-494.948542,-494.99112,9
85589,CN1CC(=N)OCC1=O,1.6462,71.34,-0.2494,0.0095,0.2589,0.137029,30.683,-455.186428,-455.17791,-455.176966,-455.220021,9
85590,CN1CC(=O)CCC1=O,1.1141,73.26,-0.2454,-0.0307,0.2147,0.147917,31.618,-439.148936,-439.140229,-439.139285,-439.182919,9
85591,CN1CC(=O)CNC1=O,0.8727,69.68,-0.2427,-0.0342,0.2085,0.136853,31.002,-455.205287,-455.196682,-455.195738,-455.239151,9
85592,CN1CC(=O)COC1=O,2.6371,65.96,-0.2557,-0.044,0.2117,0.12404,29.973,-475.077063,-475.068617,-475.067673,-475.110861,9
85593,CN1CC(=O)NCC1=O,0.68,70.53,-0.2464,0.0158,0.2621,0.137407,30.911,-455.216337,-455.207633,-455.206688,-455.250605,9
85594,CN1CC(=O)OCC1=N,2.3721,71.19,-0.2319,-0.0001,0.2318,0.136927,30.712,-455.182181,-455.17365,-455.172706,-455.215851,9
85595,CN1CC(=O)OCC1=O,2.7121,66.38,-0.2576,-0.0047,0.2529,0.124695,29.825,-475.086729,-475.078298,-475.077354,-475.120392,9
85596,OC1CC(=N)OCC1=O,2.1214,66.7,-0.2668,-0.0478,0.219,0.124209,30.209,-475.049859,-475.04178,-475.040836,-475.082844,9
85597,OC1CC(=O)CCC1=O,1.9601,68.55,-0.2542,-0.0467,0.2075,0.135801,30.876,-459.014091,-459.005868,-459.004924,-459.047282,9
85598,OC1CC(=O)CNC1=O,2.7646,65.3,-0.257,-0.0378,0.2192,0.124796,30.3,-475.081475,-475.073365,-475.072421,-475.114746,9
85599,OC1CC(=O)COC1=N,1.1793,66.47,-0.2522,-0.0306,0.2216,0.124385,30.351,-475.047815,-475.039649,-475.038705,-475.08097,9
85600,OC1CC(=O)COC1=O,1.3619,61.4,-0.2676,-0.0471,0.2206,0.111926,29.356,-494.950504,-494.942563,-494.941618,-494.983472,9
85601,OC1CC(=O)NCC1=O,2.9488,65.56,-0.2555,-0.047,0.2085,0.124758,30.353,-475.080462,-475.072312,-475.071368,-475.113582,9
85602,OC1CC(=O)OCC1=O,2.0667,61.68,-0.2779,-0.0543,0.2236,0.111896,29.351,-494.950219,-494.942249,-494.941305,-494.983172,9
85603,CC1CC(=N)OCC=C1,2.3649,81.86,-0.2501,0.0107,0.2608,0.172037,32.903,-403.158121,-403.149335,-403.148391,-403.192172,9
85604,CC1CC(=O)CCC=C1,2.6106,83.63,-0.2353,-0.0126,0.2227,0.183838,33.637,-387.124502,-387.115683,-387.114739,-387.158224,9
85605,CC1CC(=O)COC=N1,1.214,73.64,-0.2481,-0.031,0.2171,0.147297,31.626,-439.103197,-439.094625,-439.093681,-439.136821,9
85606,CC1CC(=O)NCC=C1,3.5361,80.54,-0.2362,0.0099,0.2461,0.17274,33.223,-403.193878,-403.185147,-403.184203,-403.227497,9
85607,CC1CC(=O)OCC=C1,4.1996,76.78,-0.2578,-0.0034,0.2545,0.160261,31.846,-423.06689,-423.058496,-423.057551,-423.100073,9
85608,CC1NC(=O)CCC=C1,3.7237,81.31,-0.2352,0.0093,0.2445,0.172566,33.282,-403.196091,-403.187422,-403.186478,-403.2296,9
85609,CC1NC(=O)NCC=C1,3.3462,78.24,-0.2324,0.0106,0.243,0.161967,32.197,-419.251691,-419.243208,-419.242264,-419.285134,9
85610,CC1NC(=O)OCC=C1,4.2891,73.92,-0.2506,0.0032,0.2538,0.149016,31.28,-439.125073,-439.116714,-439.11577,-439.158671,9
85611,CC1OC(=N)CCC=C1,2.5874,81.81,-0.2495,0.0097,0.2591,0.171992,32.994,-403.162245,-403.153488,-403.152544,-403.196564,9
85612,CC1OC(=N)OCC=C1,3.5617,74.94,-0.2549,-0.0023,0.2527,0.148129,31.296,-439.094603,-439.086292,-439.085348,-439.128076,9
85613,CC1OC(=O)CCC=C1,4.2134,77.58,-0.2569,-0.0026,0.2543,0.159995,32.015,-423.071437,-423.06306,-423.062116,-423.104486,9
85614,CC1OC(=O)NCC=C1,4.1497,74.52,-0.25,0.0022,0.2522,0.148633,31.49,-439.127415,-439.118931,-439.117987,-439.16175,9
85615,CC1OC(=O)OCC=C1,4.5883,70.25,-0.2715,-0.0139,0.2576,0.136013,30.312,-458.999636,-458.991475,-458.99053,-459.032831,9
85616,OC1CC(=N)OCC=C1,3.9036,74.92,-0.2569,-0.0104,0.2465,0.148211,31.942,-439.08207,-439.073636,-439.072692,-439.115429,9
85617,OC1CC(=O)CCC=C1,4.0181,76.81,-0.2346,-0.0086,0.226,0.160153,32.453,-423.049362,-423.040918,-423.039974,-423.082378,9
85618,OC1CC(=O)NCC=C1,4.0634,72.81,-0.2499,-0.0065,0.2434,0.1498,31.464,-439.118825,-439.110715,-439.109771,-439.151417,9
85619,OC1CC(=O)OCC=C1,5.3856,70.01,-0.2585,-0.0257,0.2328,0.136421,30.869,-458.982805,-458.974575,-458.973631,-459.016211,9
85620,CC1CC(=CC1=O)C#C,3.496,87.96,-0.2394,-0.0698,0.1696,0.134901,32.302,-384.706864,-384.698189,-384.697245,-384.740531,9
85621,CC1CC(=CC1=O)C#N,2.5502,80.23,-0.2606,-0.094,0.1666,0.124511,30.295,-400.808283,-400.799937,-400.798992,-400.841837,9
85622,CN1CC(=CC1=O)C#C,3.9285,84.49,-0.2404,-0.0573,0.1831,0.123698,31.43,-400.769261,-400.760627,-400.759683,-400.802658,9
85623,OC1CC(=CC1=O)C#C,3.3252,80.97,-0.2495,-0.0806,0.1689,0.111545,30.749,-420.629297,-420.621077,-420.620132,-420.662329,9
85624,OC1CC(=CC1=O)C#N,1.4004,73.23,-0.2697,-0.1051,0.1647,0.101069,28.815,-436.729462,-436.721543,-436.720599,-436.762392,9
85625,CC1C=C(CC1O)C#C,1.0625,88.11,-0.2314,-0.0234,0.2079,0.158084,34.96,-385.876766,-385.867672,-385.866728,-385.91029,9
85626,CC1C=C(CC1O)C#N,4.5675,81.49,-0.26,-0.0398,0.2202,0.147711,32.92,-401.981376,-401.972546,-401.971601,-402.0149,9
85627,CC1C=C(CN1C)C#N,4.4078,86.2,-0.2218,-0.0443,0.1775,0.159031,33.46,-382.091353,-382.082222,-382.081278,-382.125261,9
85628,CC1CC(=CC1C)C#C,0.8211,95.1,-0.2235,-0.0148,0.2087,0.181608,36.337,-349.950003,-349.940571,-349.939627,-349.983817,9
85629,CC1CC(=CC1C)C#N,4.6918,88.19,-0.2586,-0.0391,0.2195,0.171524,34.115,-366.056279,-366.047234,-366.046289,-366.089927,9
85630,CC1CC(=CC1O)C#C,1.2495,87.72,-0.2373,-0.0292,0.2081,0.158206,35.018,-385.876547,-385.867354,-385.86641,-385.910304,9
85631,CC1CC(=CC1O)C#N,3.1341,80.91,-0.2722,-0.0535,0.2188,0.148052,32.836,-401.981256,-401.972445,-401.9715,-402.014835,9
85632,CC1NC(=NC1C)C#N,5.067,79.63,-0.2451,-0.0461,0.199,0.148549,32.669,-398.160569,-398.151822,-398.150878,-398.193916,9
85633,CC1OC(=NC1C)C#C,1.5239,82.01,-0.2434,-0.0276,0.2158,0.146324,33.545,-401.938734,-401.929706,-401.928762,-401.972917,9
85634,CC1OC(=NC1C)C#N,5.2772,75.92,-0.2716,-0.0537,0.2179,0.135889,31.632,-418.039296,-418.030579,-418.029635,-418.073259,9
85635,OC1CC(=CC1O)C#C,0.5766,80.53,-0.2381,-0.0307,0.2074,0.135056,33.208,-421.803401,-421.794602,-421.793658,-421.837047,9
85636,OC1CC(=CC1O)C#N,3.9831,73.7,-0.2719,-0.053,0.2188,0.124817,31.096,-437.907918,-437.899481,-437.898537,-437.941372,9
85637,CC1CC(=O)C(N1)C#C,2.4653,78.09,-0.2266,-0.0266,0.2,0.146516,33.518,-401.932276,-401.923357,-401.922413,-401.966166,9
85638,CC1CC(=O)C(N1)C#N,5.47,72.92,-0.2474,-0.0465,0.201,0.136066,31.575,-418.038356,-418.029755,-418.02881,-418.072212,9
85639,CC1CC(=O)C(O1)C#C,2.2456,74.7,-0.2447,-0.032,0.2127,0.133695,32.657,-421.814966,-421.806156,-421.805211,-421.848791,9
85640,CC1CC(=O)C(O1)C#N,4.5831,69.67,-0.2687,-0.0526,0.2161,0.12322,30.721,-437.919622,-437.91113,-437.910186,-437.953341,9
85641,CC1CC(C#C)C(=N)O1,3.1349,78.51,-0.256,0.0177,0.2737,0.147323,32.947,-401.941383,-401.932666,-401.931722,-401.974825,9
85642,CC1CC(C#C)C(=O)C1,3.0942,82.21,-0.237,-0.0195,0.2175,0.157653,34.308,-385.896317,-385.887222,-385.886278,-385.930376,9
85643,CC1CC(C#C)C(=O)N1,3.9028,77.76,-0.2387,0.0216,0.2603,0.147671,33.291,-401.966797,-401.957973,-401.957029,-402.000393,9
85644,CC1CC(C#C)C(=O)O1,4.2106,73.51,-0.2592,0.0028,0.262,0.135175,31.975,-421.843658,-421.835078,-421.834134,-421.877063,9
85645,CC1CC(C#N)C(=N)O1,4.8632,73.47,-0.2759,-0.002,0.2739,0.137061,30.841,-418.048105,-418.039762,-418.038817,-418.08139,9
85646,CC1CC(C#N)C(=O)C1,5.8346,76.98,-0.2615,-0.0386,0.2229,0.147447,32.198,-402.003321,-401.9946,-401.993656,-402.037196,9
85647,CC1CC(C#N)C(=O)N1,5.7729,72.71,-0.2618,0.0017,0.2635,0.137457,31.153,-418.073859,-418.06542,-418.064476,-418.107285,9
85648,CC1CC(C#N)C(=O)O1,5.2895,68.58,-0.2864,-0.0177,0.2687,0.124905,29.885,-437.949037,-437.940828,-437.939884,-437.982288,9
85649,CC1OC(C#C)C(=N)O1,2.1248,71.5,-0.2672,0.0082,0.2754,0.12294,31.458,-437.863797,-437.855297,-437.854353,-437.897209,9
85650,CC1OC(C#C)C(=O)O1,2.8959,66.7,-0.2729,-0.008,0.265,0.110762,30.477,-457.765229,-457.756873,-457.755929,-457.798592,9
85651,CC1OC(C#N)C(=N)O1,4.119,66.61,-0.2898,-0.0125,0.2774,0.112412,29.526,-453.967952,-453.959753,-453.958809,-454.001331,9
85652,CC1OC(C#N)C(=O)O1,4.0824,61.92,-0.3014,-0.0296,0.2718,0.100219,28.564,-473.867917,-473.859859,-473.858914,-473.901276,9
85653,CN1CC(C#C)C(=O)C1,2.1916,77.57,-0.213,-0.029,0.184,0.146246,33.258,-401.921236,-401.912287,-401.911343,-401.955307,9
85654,CN1CC(C#N)C(=O)C1,4.1259,72.53,-0.2319,-0.0483,0.1836,0.136053,31.12,-418.027889,-418.019342,-418.018398,-418.061625,9
85655,OC1CC(C#C)C(=O)C1,2.6692,74.83,-0.2409,-0.0245,0.2164,0.134109,33.099,-421.818534,-421.809706,-421.808762,-421.852375,9
85656,OC1CC(C#N)C(=O)C1,5.9687,69.69,-0.2645,-0.0438,0.2208,0.123856,31.003,-437.925014,-437.916554,-437.91561,-437.958686,9
85657,CC1=CC(O)CC1C#C,1.8828,83.02,-0.2472,0.0084,0.2556,0.158004,35.032,-385.872731,-385.863464,-385.86252,-385.906797,9
85658,CC1=CC(O)CC1C#N,3.847,77.99,-0.2648,-0.0092,0.2556,0.147708,32.962,-401.980937,-401.971997,-401.971053,-402.015005,9
85659,CC1CC(C#C)C(C)=C1,0.6283,91.76,-0.2339,0.0242,0.2582,0.181125,36.532,-349.947959,-349.938338,-349.937394,-349.982183,9
85660,CC1CC(C#N)C(C)=C1,4.0913,86.33,-0.251,0.0074,0.2583,0.170934,34.39,-366.057072,-366.047812,-366.046868,-366.091175,9
85661,CC1NC(C#N)C(C)=C1,4.6145,82.88,-0.2357,0.0039,0.2396,0.159113,34.076,-382.094581,-382.085342,-382.084398,-382.128734,9
85662,CC1OC(C#C)C(C)=C1,1.7982,84.04,-0.2385,0.0138,0.2523,0.156697,35.097,-385.868411,-385.858925,-385.857981,-385.902941,9
85663,CC1OC(C#N)C(C)=C1,4.3908,78.75,-0.2579,-0.005,0.2529,0.146509,33.006,-401.975459,-401.966365,-401.965421,-402.009662,9
85664,CC1(C)C(O)CC1C#C,1.547,84.92,-0.2506,0.0503,0.3009,0.179373,38.74,-387.052847,-387.042659,-387.041715,-387.087201,9
85665,CC1(C)C(O)CC1C#N,4.7749,79.53,-0.2746,0.0305,0.3051,0.169259,36.552,-403.161702,-403.151914,-403.15097,-403.195847,9
85666,CC1(O)C(O)CC1C#C,1.68,77.79,-0.2498,0.051,0.3008,0.155667,37.649,-422.981806,-422.971853,-422.970909,-423.015934,9
85667,CC1(O)C(O)CC1C#N,3.7521,72.79,-0.2743,0.0292,0.3035,0.145503,35.485,-439.090999,-439.081412,-439.080468,-439.124999,9
85668,CC1CC(C#C)C1(C)C,0.826,92.05,-0.2506,0.0505,0.3011,0.203011,39.844,-351.127688,-351.117356,-351.116412,-351.162109,9
85669,CC1CC(C#C)C1(C)O,0.8403,85.12,-0.242,0.048,0.2899,0.17941,38.698,-387.057853,-387.047785,-387.046841,-387.092021,9
85670,CC1CC(C#N)C1(C)C,4.2751,86.52,-0.2962,0.0308,0.327,0.192923,37.663,-367.236856,-367.226914,-367.22597,-367.271086,9
85671,CC1CC(C#N)C1(C)O,3.2509,79.78,-0.2717,0.0284,0.3002,0.169294,36.494,-403.166825,-403.157157,-403.156213,-403.200795,9
85672,CC1NC(C#N)C1(C)C,4.6601,83.27,-0.2497,0.0185,0.2682,0.181474,36.942,-383.276134,-383.266309,-383.265365,-383.310296,9
85673,CC1NC(C#N)C1(C)N,4.5134,79.84,-0.2463,0.0184,0.2647,0.170436,36.6,-399.321447,-399.311623,-399.310679,-399.355763,9
85674,CC1NC(C#N)C1(C)O,3.5746,76.56,-0.254,0.0158,0.2698,0.157791,35.808,-419.205217,-419.195648,-419.194704,-419.239145,9
85675,CC1OC(C#C)C1(C)C,1.8779,84.79,-0.2475,0.0245,0.272,0.178995,38.135,-387.049808,-387.039666,-387.038722,-387.084544,9
85676,CC1OC(C#C)C1(C)O,2.3658,78.01,-0.2458,0.0213,0.2671,0.155335,37.016,-422.97807,-422.968206,-422.967262,-423.012382,9
85677,CC1OC(C#N)C1(C)C,4.5633,79.25,-0.2722,0.0032,0.2754,0.168677,36.109,-403.156035,-403.146215,-403.145271,-403.190909,9
85678,CC1OC(C#N)C1(C)N,4.8116,75.89,-0.2613,0.0028,0.2641,0.157751,35.693,-419.200539,-419.190809,-419.189864,-419.235225,9
85679,CC1OC(C#N)C1(C)O,3.9041,72.69,-0.272,-0.0002,0.2718,0.144994,34.974,-439.084001,-439.074485,-439.073541,-439.118204,9
85680,CN1CC(C#N)C1(C)C,4.5557,83.76,-0.2233,0.0303,0.2535,0.180891,36.829,-383.271399,-383.261512,-383.260568,-383.305594,9
85681,CC1CC(C#C)C11CC1,0.7825,89.03,-0.2522,0.0485,0.3008,0.181038,35.982,-349.902895,-349.89363,-349.892686,-349.936709,9
85682,CC1CC(C#C)C11CN1,2.1241,85.44,-0.238,0.0499,0.2879,0.169815,35.082,-365.945033,-365.935907,-365.934963,-365.978766,9
85683,CC1CC(C#C)C11CO1,1.7611,81.72,-0.248,0.0438,0.2918,0.157069,34.349,-385.829013,-385.819977,-385.819033,-385.862715,9
85684,CC1CC(C#N)C11CC1,4.1971,83.55,-0.283,0.0284,0.3114,0.170957,33.782,-366.011641,-366.002763,-366.001819,-366.045297,9
85685,CC1CC(C#N)C11CN1,5.1185,80.08,-0.2569,0.0295,0.2863,0.159699,32.892,-382.053513,-382.044777,-382.043833,-382.087073,9
85686,CC1CC(C#N)C11CO1,3.9347,76.45,-0.275,0.0228,0.2978,0.146909,32.185,-401.936796,-401.92814,-401.927196,-401.970335,9
85687,CC1NC(C#C)C11CO1,0.8746,78.39,-0.2419,0.0301,0.272,0.145606,33.635,-401.86634,-401.857426,-401.856482,-401.89994,9
85688,CC1NC(C#N)C11CC1,4.686,80.15,-0.2481,0.0157,0.2638,0.159395,33.162,-382.049309,-382.040532,-382.039588,-382.082851,9
85689,CC1NC(C#N)C11CN1,5.2707,76.72,-0.2551,0.0153,0.2703,0.148069,32.304,-398.090566,-398.081913,-398.080969,-398.124062,9
85690,CC1NC(C#N)C11CO1,3.9116,73.09,-0.2617,0.009,0.2706,0.135303,31.585,-417.973135,-417.96457,-417.963626,-418.006594,9
85691,CC1OC(C#C)C11CC1,1.8371,81.47,-0.2505,0.0215,0.272,0.156874,34.362,-385.823873,-385.814791,-385.813847,-385.857833,9
85692,CC1OC(C#C)C11CN1,2.2084,77.99,-0.2471,0.0198,0.2669,0.145639,33.455,-401.864851,-401.855929,-401.854985,-401.898682,9
85693,CC1OC(C#C)C11CO1,1.7788,74.33,-0.2575,0.0141,0.2716,0.132866,32.739,-421.747498,-421.738654,-421.73771,-421.781296,9
85694,CC1OC(C#N)C11CC1,4.3836,76.1,-0.2732,0.0003,0.2735,0.146547,32.335,-401.92992,-401.921179,-401.920234,-401.963727,9
85695,CC1OC(C#N)C11CN1,4.8226,72.71,-0.2683,-0.0019,0.2664,0.135282,31.436,-417.970441,-417.961862,-417.960918,-418.004112,9
85696,CC1OC(C#N)C11CO1,3.4169,69.16,-0.2849,-0.0082,0.2768,0.122519,30.714,-437.8523,-437.843808,-437.842864,-437.885911,9
85697,CN1CC(C#N)C11CC1,4.5475,80.9,-0.2189,0.028,0.247,0.158844,33.016,-382.042252,-382.033434,-382.03249,-382.075851,9
85698,OC1CC(C#C)C11CC1,0.8019,81.64,-0.2568,0.045,0.3017,0.157833,34.562,-385.829184,-385.820281,-385.819337,-385.862638,9
85699,OC1CC(C#C)C11CN1,1.2983,78.13,-0.2411,0.0465,0.2876,0.146604,33.658,-401.870715,-401.861959,-401.861015,-401.904064,9
85700,OC1CC(C#C)C11CO1,2.1911,74.34,-0.2474,0.0403,0.2876,0.133682,33.028,-421.752571,-421.743861,-421.742917,-421.78595,9
85701,OC1CC(C#N)C11CC1,2.6514,76.37,-0.274,0.0246,0.2986,0.147713,32.358,-401.937399,-401.928884,-401.92794,-401.970698,9
85702,OC1CC(C#N)C11CN1,3.5682,72.96,-0.2601,0.026,0.2861,0.136432,31.477,-417.978642,-417.97027,-417.969326,-418.01183,9
85703,OC1CC(C#N)C11CO1,2.4777,69.29,-0.2706,0.0192,0.2898,0.123489,30.861,-437.859798,-437.851471,-437.850527,-437.893006,9
85704,CC1CC(C#C)C1C#C,0.9685,87.31,-0.2506,0.0379,0.2885,0.156661,36.053,-348.680274,-348.670769,-348.669824,-348.714353,9
85705,CC1CC(C#C)C1C#N,4.0088,82.15,-0.2686,0.0209,0.2895,0.146475,33.877,-364.788312,-364.779173,-364.778229,-364.82227,9
85706,CC1CC(C#N)C1C#C,4.3053,82.01,-0.2707,0.0201,0.2907,0.146559,33.838,-364.788157,-364.77904,-364.778096,-364.822067,9
85707,CC1CC(C#N)C1C#N,6.5136,76.95,-0.319,0.002,0.321,0.136267,31.785,-380.893208,-380.884441,-380.883497,-380.926971,9
85708,CC1NC(C#C)C1C#N,4.6324,79.05,-0.2528,0.0129,0.2657,0.134965,33.123,-380.826776,-380.817762,-380.816817,-380.860686,9
85709,CC1NC(C#N)C1C#C,4.6899,78.77,-0.2544,0.0094,0.2638,0.134912,33.192,-380.826115,-380.817078,-380.816134,-380.860087,9
85710,CC1NC(C#N)C1C#N,7.0739,73.8,-0.273,-0.008,0.2649,0.124616,31.141,-396.930501,-396.92182,-396.920875,-396.96428,9
85711,CC1OC(C#C)C1C#C,1.3814,79.17,-0.2582,0.0178,0.276,0.13258,34.318,-384.601428,-384.592117,-384.591173,-384.636097,9
85712,CC1OC(C#C)C1C#N,2.514,74.31,-0.2747,0.0014,0.2762,0.122272,32.211,-400.70785,-400.69888,-400.697936,-400.742526,9
85713,CC1OC(C#N)C1C#C,4.0765,74.05,-0.2798,-0.0029,0.2768,0.122255,32.27,-400.706473,-400.697515,-400.696571,-400.740843,9
85714,CC1OC(C#N)C1C#N,5.4282,69.23,-0.301,-0.0206,0.2804,0.111899,30.256,-416.809566,-416.800953,-416.800009,-416.843793,9
85715,CN1CC(C#C)C1C#C,1.1552,85.2,-0.2244,0.0259,0.2502,0.144665,35.034,-364.712575,-364.703137,-364.702193,-364.746742,9
85716,CN1CC(C#C)C1C#N,4.3571,79.86,-0.2424,0.0057,0.2481,0.134454,32.941,-380.818938,-380.809851,-380.808907,-380.852955,9
85717,CN1CC(C#N)C1C#C,4.4415,80.03,-0.2405,0.0097,0.2503,0.134462,32.878,-380.819801,-380.810732,-380.809787,-380.853829,9
85718,CN1CC(C#N)C1C#N,6.7957,74.75,-0.2597,-0.0118,0.2479,0.124166,30.892,-396.923104,-396.914374,-396.91343,-396.956952,9
85719,NC1CC(C#N)C1C#N,6.4504,73.67,-0.2622,0.0034,0.2656,0.125346,31.445,-396.937841,-396.92921,-396.928265,-396.971403,9
85720,OC1CC(C#C)C1C#C,0.8266,79.79,-0.256,0.0302,0.2862,0.133408,34.502,-384.607639,-384.598569,-384.597625,-384.641311,9
85721,OC1CC(C#C)C1C#N,3.3711,74.67,-0.2719,0.0133,0.2852,0.123049,32.472,-400.714098,-400.705337,-400.704393,-400.74771,9
85722,OC1CC(C#N)C1C#C,2.6533,74.68,-0.2736,0.0133,0.287,0.123267,32.294,-400.71493,-400.706249,-400.705304,-400.74843,9
85723,OC1CC(C#N)C1C#N,5.0298,69.67,-0.2991,-0.0049,0.2942,0.112796,30.384,-416.818449,-416.810058,-416.809114,-416.851866,9
85724,CC1CC(C#C)C1C=O,2.9278,82.21,-0.2436,-0.0238,0.2198,0.15672,34.9,-385.856231,-385.846714,-385.845769,-385.891054,9
85725,CC1CC(C#C)N1C=O,4.1254,80.26,-0.2461,0.0167,0.2628,0.14577,33.681,-401.926736,-401.917401,-401.916457,-401.961563,9
85726,CC1CC(C#N)C1C=O,4.9978,76.9,-0.2601,-0.0394,0.2206,0.146461,32.806,-401.962963,-401.953793,-401.952849,-401.997687,9
85727,CC1CC(C#N)N1C=O,6.2031,74.99,-0.2647,-0.0005,0.2642,0.135451,31.652,-418.032275,-418.023286,-418.022342,-418.066922,9
85728,CC1NC(C#N)C1C=O,5.3418,73.75,-0.2586,-0.0406,0.218,0.135022,32.077,-418.002194,-417.993171,-417.992227,-418.036723,9
85729,CC1OC(C#C)C1C=O,1.722,74.09,-0.2532,-0.0337,0.2195,0.132525,33.114,-421.777247,-421.767974,-421.767029,-421.81228,9
85730,CC1OC(C#N)C1C=O,3.7525,68.93,-0.2714,-0.0512,0.2202,0.122088,31.182,-437.881159,-437.872203,-437.871259,-437.915985,9
85731,CN1CC(C#C)C1C=O,2.8761,79.7,-0.2299,-0.0324,0.1975,0.144745,33.93,-401.89172,-401.882253,-401.881309,-401.926597,9
85732,CN1CC(C#N)C1C=O,5.0487,74.55,-0.2467,-0.0483,0.1984,0.134494,31.849,-417.997693,-417.988579,-417.987635,-418.032435,9
85733,OC1CC(C#C)C1C=O,3.4044,74.8,-0.2428,-0.0305,0.2122,0.133542,33.27,-421.779264,-421.770222,-421.769278,-421.813534,9
85734,OC1CC(C#N)C1C=O,4.1496,69.49,-0.2586,-0.0451,0.2134,0.123075,31.351,-437.884881,-437.876113,-437.875169,-437.919075,9
85735,CC1CC(C#C)C2CC12,0.9133,87.89,-0.2515,0.059,0.3105,0.18302,34.453,-349.92883,-349.92015,-349.919206,-349.96184,9
85736,CC1CC(C#C)C2NC12,1.8968,84.8,-0.2346,0.0598,0.2944,0.171582,33.665,-365.971243,-365.962675,-365.961731,-366.004208,9
85737,CC1CC(C#C)C2OC12,2.0454,80.95,-0.252,0.0529,0.3049,0.158758,32.878,-385.855249,-385.846753,-385.845808,-385.888252,9
85738,CC1CC(C#C)N2CC12,1.8303,84.27,-0.2325,0.0449,0.2774,0.171253,33.544,-365.963972,-365.955437,-365.954492,-365.996858,9
85739,CC1CC(C#N)C2CC12,4.3876,82.5,-0.2863,0.0401,0.3264,0.172898,32.292,-366.038146,-366.029848,-366.028903,-366.070968,9
85740,CC1CC(C#N)C2CN12,3.255,79.15,-0.2486,0.0327,0.2813,0.161084,31.444,-382.074968,-382.066811,-382.065867,-382.107678,9
85741,CC1CC(C#N)C2NC12,5.1235,79.42,-0.2537,0.0406,0.2943,0.161446,31.502,-382.080402,-382.072218,-382.071273,-382.113181,9
85742,CC1CC(C#N)C2OC12,5.1341,75.64,-0.2787,0.0324,0.3111,0.148587,30.739,-401.96317,-401.955052,-401.954108,-401.995987,9
85743,CC1CC(C#N)N2CC12,4.7083,78.93,-0.2522,0.0246,0.2768,0.161035,31.455,-382.071548,-382.063375,-382.062431,-382.104262,9
85744,CC1NC(C#N)C2CC12,4.624,79.66,-0.2452,0.0298,0.275,0.161098,31.803,-382.077238,-382.069025,-382.068081,-382.109955,9
85745,CC1NC(C#N)C2NC12,5.6056,76.45,-0.2359,0.0315,0.2674,0.149418,31.171,-398.11429,-398.106142,-398.105198,-398.147032,9
85746,CC1NC(C#N)C2OC12,5.6319,72.61,-0.2482,0.0242,0.2724,0.136584,30.395,-417.996827,-417.988761,-417.987816,-418.029583,9
85747,CC1OC(C#C)C2CC12,1.6997,81.27,-0.2558,0.0382,0.294,0.158632,32.911,-385.850894,-385.842451,-385.841507,-385.883752,9
85748,CC1OC(C#C)C2NC12,2.9625,78.15,-0.2429,0.0397,0.2825,0.147078,32.128,-401.888714,-401.880374,-401.87943,-401.921601,9
85749,CC1OC(C#C)C2OC12,2.2132,74.28,-0.2559,0.0333,0.2891,0.134269,31.322,-421.771709,-421.763451,-421.762507,-421.804628,9
85750,CC1OC(C#N)C2CC12,4.9005,75.93,-0.2785,0.0177,0.2961,0.148358,30.858,-401.957644,-401.949554,-401.94861,-401.990343,9
85751,CC1OC(C#N)C2NC12,5.9157,72.82,-0.2626,0.0193,0.2819,0.136821,30.063,-417.995521,-417.987542,-417.986597,-418.028247,9
85752,CC1OC(C#N)C2OC12,5.4684,69.02,-0.2818,0.0117,0.2935,0.123986,29.274,-437.877154,-437.869254,-437.86831,-437.909908,9
85753,CN1CC(C#N)C2CC12,4.2984,79.6,-0.2197,0.037,0.2567,0.161129,31.446,-382.064649,-382.056507,-382.055563,-382.097329,9
85754,OC1CC(C#C)C2CC12,1.3348,80.66,-0.2513,0.0525,0.3038,0.159463,33.242,-385.851602,-385.843149,-385.842205,-385.884497,9
85755,OC1CC(C#C)C2NC12,2.1487,76.88,-0.2431,0.0526,0.2957,0.148423,32.147,-401.89611,-401.887909,-401.886965,-401.928877,9
85756,OC1CC(C#C)C2OC12,1.5434,73.17,-0.2572,0.0446,0.3018,0.135459,31.466,-421.778484,-421.770325,-421.76938,-421.811296,9
85757,OC1CC(C#C)N2CC12,2.1893,77.13,-0.2353,0.0394,0.2748,0.14762,32.357,-401.885216,-401.8769,-401.875956,-401.918009,9
85758,OC1CC(C#N)C2CC12,4.1959,75.39,-0.2743,0.034,0.3083,0.149302,31.094,-401.96043,-401.952355,-401.95141,-401.993143,9
85759,OC1CC(C#N)C2NC12,4.2037,71.66,-0.2593,0.033,0.2923,0.138234,30.004,-418.004536,-417.996712,-417.995768,-418.03713,9
85760,OC1CC(C#N)C2OC12,5.2735,68.55,-0.2808,0.0242,0.305,0.124915,29.557,-437.88269,-437.874809,-437.873865,-437.9153,9
85761,OC1CC(C#N)N2CC12,4.6903,71.9,-0.2555,0.0192,0.2747,0.137369,30.274,-417.992295,-417.98434,-417.983396,-418.024919,9
85762,CC(=N)N1CC(O)C1=O,2.3933,72.96,-0.2545,-0.0264,0.2281,0.134954,32.764,-455.169516,-455.160233,-455.159288,-455.204164,9
85763,CC(=O)N1CC(N)C1=O,1.7474,71.75,-0.2402,-0.033,0.2072,0.135269,32.837,-455.194631,-455.185179,-455.184235,-455.229888,9
85764,CC(=O)N1CC(O)C1=N,1.6989,72.83,-0.2589,-0.0276,0.2313,0.134726,32.932,-455.167419,-455.158143,-455.157199,-455.201978,9
85765,CC(=O)N1CC(O)C1=O,1.9391,68.02,-0.2545,-0.0379,0.2166,0.12237,32.051,-475.071392,-475.06206,-475.061116,-475.106562,9
85766,CC1CC(C(C)=O)C1=O,2.4359,77.77,-0.2421,-0.0364,0.2058,0.156212,34.623,-423.065817,-423.056121,-423.055177,-423.101249,9
85767,CC1CC(C(N)=O)C1=O,1.9861,73.48,-0.2432,-0.035,0.2081,0.146607,33.636,-439.138271,-439.12908,-439.128136,-439.172936,9
85768,CC1CN(C(C)=N)C1=O,0.9421,80.58,-0.2482,-0.0129,0.2352,0.158698,33.99,-419.253264,-419.243719,-419.242775,-419.288198,9
85769,CC1CN(C(C)=O)C1=N,0.9287,80.06,-0.2528,-0.0181,0.2347,0.158405,34.135,-419.247037,-419.237559,-419.236615,-419.281711,9
85770,CC1CN(C(C)=O)C1=O,2.2356,75.24,-0.2552,-0.0284,0.2268,0.146047,33.253,-439.153061,-439.143511,-439.142567,-439.188344,9
85771,CC1CN(C(N)=N)C1=O,0.5499,76.66,-0.2339,-0.0037,0.2303,0.148303,33.542,-435.313467,-435.304351,-435.303407,-435.347471,9
85772,CC1CN(C(N)=O)C1=N,1.4846,76.06,-0.2494,-0.0028,0.2466,0.148237,33.444,-435.310495,-435.301342,-435.300398,-435.344808,9
85773,CC1CN(C(N)=O)C1=O,1.9072,71.13,-0.2593,-0.0118,0.2475,0.135855,32.731,-455.222308,-455.213061,-455.212116,-455.257028,9
85774,CC1NC(C(N)=O)C1=O,5.3697,70.45,-0.2374,-0.0343,0.2031,0.134907,33.289,-455.176158,-455.166937,-455.165993,-455.210889,9
85775,CC1OC(C(C)=O)C1=O,3.5723,70.65,-0.248,-0.0477,0.2003,0.13179,33.256,-458.981355,-458.971789,-458.970844,-459.016852,9
85776,CC1OC(C(N)=O)C1=O,2.4964,66.61,-0.2504,-0.048,0.2024,0.122082,32.367,-475.052262,-475.043182,-475.042238,-475.087049,9
85777,CN1CC(C(C)=O)C1=O,2.6699,75.48,-0.2448,-0.02,0.2249,0.145755,33.361,-439.132513,-439.122863,-439.121919,-439.167781,9
85778,CN1CC(C(N)=O)C1=O,2.0939,71.11,-0.2462,0.0128,0.259,0.136176,32.369,-455.205572,-455.196444,-455.1955,-455.240108,9
85779,CN1CC(C([O-])=O)C1=[NH2+],1.2622,70.66,-0.1887,0.0466,0.2353,0.132659,35.212,-455.168448,-455.157746,-455.156802,-455.207146,9
85780,NC(=N)N1CC(O)C1=O,2.2261,68.92,-0.2361,-0.019,0.2172,0.12456,32.397,-471.230482,-471.221555,-471.220611,-471.264449,9
85781,NC(=O)C1CC(O)C1=O,2.7689,66.44,-0.2439,-0.0453,0.1986,0.122811,32.527,-475.057592,-475.048538,-475.047593,-475.092217,9
85782,NC(=O)N1CC(O)C1=N,2.628,68.74,-0.2582,-0.0138,0.2445,0.12448,32.29,-471.231249,-471.222253,-471.221309,-471.265532,9
85783,NC(=O)N1CC(O)C1=O,1.9993,63.92,-0.2575,-0.0231,0.2344,0.112289,31.485,-491.140453,-491.131506,-491.130561,-491.174714,9
85784,NC1CN(C(N)=N)C1=O,1.0208,73.1,-0.2358,-0.0096,0.2263,0.137579,33.075,-451.355208,-451.34622,-451.345276,-451.389094,9
85785,NC1CN(C(N)=O)C1=O,1.8633,67.61,-0.2419,-0.0178,0.2241,0.125145,32.28,-471.263852,-471.254753,-471.253809,-471.298333,9
85786,CC1(CC(O)C1=O)C#C,1.9432,75.41,-0.2438,-0.0349,0.2089,0.132104,35.226,-421.794621,-421.784857,-421.783913,-421.829236,9
85787,CC1(CC(O)C1=O)C#N,2.9423,70.23,-0.2573,-0.054,0.2032,0.121686,33.151,-437.900116,-437.890642,-437.889698,-437.934831,9
85788,CC1CC(C)(C#C)C1=O,2.6494,82.76,-0.2341,-0.025,0.2091,0.15583,36.324,-385.87289,-385.862999,-385.862054,-385.907663,9
85789,CC1CC(C)(C#N)C1=O,5.1481,77.41,-0.2589,-0.0442,0.2146,0.145645,34.178,-401.979722,-401.970198,-401.969254,-402.014365,9
85790,CC1CC(O)(C#C)C1=O,1.4566,76.04,-0.234,-0.0357,0.1982,0.132165,35.02,-421.794145,-421.784549,-421.783605,-421.828719,9
85791,CC1CC(O)(C#N)C1=O,4.0135,70.69,-0.2583,-0.0573,0.2011,0.121783,32.98,-437.898505,-437.889258,-437.888313,-437.932962,9
85792,CC1NC(C)(C#C)C1=O,2.5425,79.52,-0.2404,-0.0301,0.2102,0.1442,35.734,-401.912215,-401.902486,-401.901542,-401.946692,9
85793,CC1NC(C)(C#N)C1=O,5.372,74.21,-0.2665,-0.0495,0.217,0.133944,33.671,-418.018207,-418.00884,-418.007896,-418.052453,9
85794,CC1OC(C)(C#C)C1=O,0.8766,75.77,-0.2487,-0.0376,0.2112,0.131486,34.826,-421.795974,-421.78633,-421.785386,-421.830505,9
85795,CC1OC(C)(C#N)C1=O,3.7416,70.56,-0.2757,-0.0581,0.2176,0.121094,32.817,-437.900058,-437.890755,-437.88981,-437.934424,9
85796,CN1CC(C)(C#C)C1=O,3.5112,80.89,-0.2412,0.0237,0.2649,0.14524,35.054,-401.940826,-401.931028,-401.930084,-401.975417,9
85797,CN1CC(C)(C#N)C1=O,5.5965,75.57,-0.2651,0.0039,0.2689,0.135034,32.942,-418.04726,-418.037829,-418.036885,-418.081662,9
85798,CN1CC(N)(C#C)C1=O,2.6151,77.39,-0.2279,0.0129,0.2408,0.134231,34.671,-417.982174,-417.972431,-417.971487,-418.016779,9
85799,CN1CC(N)(C#N)C1=N,5.771,76.44,-0.2403,0.0027,0.243,0.135615,33.717,-414.180143,-414.170516,-414.169572,-414.214933,9
85800,CN1CC(N)(C#N)C1=O,5.2018,72.13,-0.2495,-0.0078,0.2417,0.123895,32.64,-434.087304,-434.077898,-434.076954,-434.121757,9
85801,CN1CC(O)(C#C)C1=N,2.7743,78.08,-0.2287,0.0155,0.2442,0.133296,34.869,-417.954574,-417.944817,-417.943872,-417.989346,9
85802,CN1CC(O)(C#C)C1=O,2.5644,73.82,-0.242,0.0051,0.2471,0.121526,33.816,-437.861812,-437.852244,-437.8513,-437.896303,9
85803,CN1CC(O)(C#N)C1=N,5.5882,72.83,-0.2463,-0.0049,0.2413,0.122983,32.822,-434.060022,-434.050648,-434.049704,-434.094531,9
85804,CN1CC(O)(C#N)C1=O,4.6522,68.56,-0.2682,-0.0164,0.2518,0.111158,31.79,-453.966027,-453.95683,-453.955885,-454.000293,9
85805,OC1CC(O)(C#C)C1=O,1.7256,68.87,-0.2402,-0.0453,0.1949,0.108596,33.851,-457.714286,-457.704945,-457.704001,-457.748461,9
85806,OC1CC(O)(C#N)C1=O,4.0433,63.75,-0.2549,-0.0651,0.1898,0.098032,31.866,-473.81721,-473.808166,-473.807222,-473.851323,9
85807,CC1(CC(O)C1O)C#C,2.9273,77.79,-0.2394,0.0498,0.2892,0.156402,37.113,-422.979351,-422.969599,-422.968655,-423.013219,9
85808,CC1(CC(O)C1O)C#N,5.1012,72.38,-0.2684,0.0302,0.2986,0.14653,34.619,-439.087958,-439.078687,-439.077743,-439.121722,9
85809,CC1C(O)CC1(C)C#C,1.4341,84.98,-0.2493,0.0536,0.3029,0.179703,38.553,-387.050529,-387.040449,-387.039505,-387.084669,9
85810,CC1C(O)CC1(C)C#N,4.3284,79.48,-0.2748,0.0346,0.3094,0.169587,36.372,-403.159867,-403.150166,-403.149222,-403.193818,9
85811,CC1C(O)CC1(N)C#N,5.0115,76.2,-0.249,0.0308,0.2798,0.158641,35.828,-419.202572,-419.193065,-419.192121,-419.236327,9
85812,CC1C(O)CC1(O)C#C,2.2479,78.06,-0.2511,0.0265,0.2776,0.156472,36.807,-422.978703,-422.969113,-422.968168,-423.012444,9
85813,CC1C(O)CC1(O)C#N,3.1412,72.43,-0.2724,0.0106,0.283,0.145435,35.48,-439.08188,-439.072251,-439.071307,-439.116042,9
85814,CC1CC(C)(C#C)C1C,0.6119,91.16,-0.2519,0.0556,0.3075,0.20326,39.745,-351.125209,-351.11488,-351.113936,-351.159534,9
85815,CC1CC(C)(C#C)C1O,1.3738,84.0,-0.2483,0.0408,0.2892,0.179894,38.324,-387.054751,-387.044731,-387.043787,-387.088854,9
85816,CC1CC(C)(C#N)C1C,3.9447,85.7,-0.2923,0.038,0.3303,0.193057,37.617,-367.234818,-367.224826,-367.223882,-367.269071,9
85817,CC1CC(C)(C#N)C1O,3.5119,78.58,-0.2699,0.0251,0.295,0.169743,36.243,-403.162714,-403.153029,-403.152085,-403.196659,9
85818,CC1CC(C)(C#N)N1C,4.5034,83.79,-0.2297,0.0259,0.2556,0.180837,37.022,-383.272587,-383.262617,-383.261673,-383.30693,9
85819,CC1CC(N)(C#N)C1C,2.8378,82.36,-0.2634,0.0282,0.2916,0.182225,37.158,-383.27904,-383.269162,-383.268218,-383.313173,9
85820,CC1CC(N)(C#N)C1N,2.3224,78.94,-0.2404,0.024,0.2644,0.171416,36.764,-399.326038,-399.31628,-399.315335,-399.360079,9
85821,CC1CC(N)(C#N)C1O,2.8007,76.29,-0.2668,0.0203,0.2871,0.158621,35.902,-419.206179,-419.1966,-419.195656,-419.240115,9
85822,CC1CC(O)(C#C)C1C,1.0265,84.0,-0.2532,0.0314,0.2845,0.179461,38.617,-387.051355,-387.041222,-387.040278,-387.085584,9
85823,CC1CC(O)(C#C)C1O,1.3088,77.0,-0.2467,0.0285,0.2752,0.155912,37.379,-422.976654,-422.966728,-422.965784,-423.010792,9
85824,CC1CC(O)(C#N)C1C,3.0613,78.7,-0.2845,0.012,0.2965,0.169195,36.531,-403.158348,-403.148586,-403.147641,-403.19241,9
85825,CC1CC(O)(C#N)C1O,3.3493,71.84,-0.2732,0.0097,0.2829,0.145648,35.269,-439.083206,-439.073692,-439.072747,-439.1171,9
85826,CC1N(C)CC1(C)C#N,4.7158,83.68,-0.2216,0.0393,0.2609,0.181273,36.713,-383.266827,-383.256964,-383.25602,-383.301015,9
85827,CC1N(C)CC1(N)C#N,4.8614,80.18,-0.2233,0.0263,0.2495,0.170028,36.475,-399.309323,-399.299498,-399.298554,-399.343464,9
85828,CC1N(C)CC1(O)C#C,1.5087,82.88,-0.2135,0.0324,0.2458,0.167217,37.831,-403.087949,-403.077772,-403.076828,-403.12248,9
85829,CC1N(C)CC1(O)C#N,2.85,77.55,-0.2301,0.0132,0.2433,0.156965,35.737,-419.194137,-419.184352,-419.183408,-419.228448,9
85830,CC1NC(C)(C#N)C1C,4.6703,82.91,-0.2448,0.0264,0.2712,0.181468,37.09,-383.276656,-383.266776,-383.265832,-383.310882,9
85831,CC1NC(C)(C#N)C1N,5.1674,79.65,-0.2409,0.0278,0.2687,0.170425,36.806,-399.320688,-399.310828,-399.309884,-399.355085,9
85832,CC1NC(C)(C#N)C1O,4.6004,76.02,-0.251,0.0183,0.2694,0.157711,35.937,-419.20224,-419.192471,-419.191527,-419.23691,9
85833,CC1OC(C)(C#C)C1C,1.7063,84.09,-0.2487,0.0323,0.281,0.178956,38.299,-387.053288,-387.04309,-387.042146,-387.088015,9
85834,CC1OC(C)(C#C)C1O,0.6335,77.12,-0.2576,0.0197,0.2773,0.155716,36.795,-422.981129,-422.971315,-422.970371,-423.015308,9
85835,CC1OC(C)(C#N)C1C,4.1088,78.79,-0.2713,0.0134,0.2846,0.168669,36.273,-403.160537,-403.150672,-403.149728,-403.195095,9
85836,CC1OC(C)(C#N)C1N,4.3071,75.43,-0.2509,0.0138,0.2647,0.15778,35.944,-419.205834,-419.196102,-419.195158,-419.240001,9
85837,CC1OC(C)(C#N)C1O,2.9864,71.83,-0.2799,0.0026,0.2826,0.145196,34.925,-439.086749,-439.077203,-439.076259,-439.120832,9
85838,NC1(CC(O)C1O)C#N,2.7452,69.18,-0.2732,0.0184,0.2916,0.136761,32.911,-455.137945,-455.129425,-455.128481,-455.170673,9
85839,NC1C(O)CC1(N)C#N,6.0687,72.63,-0.2375,0.0343,0.2718,0.148196,35.259,-435.250293,-435.24099,-435.240045,-435.28376,9
85840,NC1C(O)CC1(O)C#N,3.9509,69.0,-0.2662,0.0205,0.2867,0.136352,33.137,-455.136653,-455.128046,-455.127102,-455.169539,9
85841,OC1CC(O)(C#C)C1O,1.4487,69.71,-0.2429,0.0163,0.2592,0.133007,35.43,-458.904786,-458.895552,-458.894608,-458.938105,9
85842,OC1CC(O)(C#N)C1O,3.7073,64.61,-0.2722,-0.0048,0.2674,0.122405,33.547,-475.009219,-475.000232,-474.999287,-475.042529,9
85843,CC1=CC(O)CC1(C)C,2.1096,87.43,-0.2398,0.0169,0.2567,0.2043,38.913,-388.316328,-388.306196,-388.305252,-388.350718,9
85844,CC1=CC(O)CC1(C)O,2.7788,80.29,-0.2431,0.011,0.254,0.180485,37.88,-424.244048,-424.234085,-424.233141,-424.278336,9
85845,CC1CC(C)(C)C(C)=C1,0.2445,95.29,-0.2251,0.0334,0.2585,0.22767,40.143,-352.39159,-352.381235,-352.380291,-352.425986,9
85846,CC1CC(C)(O)C(C)=C1,1.465,88.22,-0.2317,0.029,0.2607,0.203833,39.136,-388.320466,-388.310245,-388.309301,-388.354857,9
85847,CC1OC(C)(C)C(C)=C1,1.4909,88.55,-0.2245,0.0256,0.2501,0.203058,38.998,-388.321942,-388.311645,-388.310701,-388.356584,9
85848,CC1(O)CC(O)C1(C)C,1.9166,81.36,-0.2462,0.0744,0.3206,0.202498,41.019,-425.422928,-425.412447,-425.411503,-425.456858,9
85849,CC1(C)CC(O)C1(C)C,1.483,87.69,-0.2484,0.0674,0.3158,0.226415,42.068,-389.493347,-389.482688,-389.481744,-389.527462,9
85850,CC1(C)CC(O)C1(C)O,1.5353,80.77,-0.2362,0.0625,0.2987,0.202376,41.189,-425.42428,-425.413665,-425.412721,-425.458466,9
85851,CC1(O)CC(O)C1(C)O,2.6564,74.06,-0.2353,0.0589,0.2942,0.178383,40.191,-461.347996,-461.337558,-461.336614,-461.382047,9
85852,CC1CC(C)(C)C1(C)C,0.0558,95.27,-0.2695,0.0736,0.3432,0.249861,43.255,-353.566688,-353.55581,-353.554866,-353.600937,9
85853,CC1CC(C)(C)C1(C)O,1.3076,88.41,-0.2458,0.069,0.3148,0.225791,42.406,-389.498198,-389.487315,-389.486371,-389.53263,9
85854,CC1CC(C)(O)C1(C)C,1.2966,88.39,-0.2491,0.0703,0.3193,0.2258,42.374,-389.497921,-389.487095,-389.486151,-389.532263,9
85855,CC1CC(C)(O)C1(C)O,0.745,81.53,-0.249,0.0725,0.3215,0.201866,41.482,-425.428859,-425.41802,-425.417076,-425.463409,9
85856,CC1OC(C)(C)C1(C)C,1.5423,88.22,-0.2359,0.0735,0.3094,0.225559,41.932,-389.498981,-389.488098,-389.487154,-389.533764,9
85857,CC1OC(C)(C)C1(C)O,2.2555,81.5,-0.2371,0.0655,0.3026,0.201564,41.04,-425.429173,-425.418358,-425.417413,-425.463971,9
85858,CC1(C)CC(O)C11CC1,1.5059,85.18,-0.2509,0.0765,0.3274,0.20418,38.284,-388.273604,-388.263874,-388.26293,-388.307413,9
85859,CC1(C)CC(O)C11CN1,2.9666,81.6,-0.2361,0.066,0.3021,0.192921,37.443,-404.314431,-404.304812,-404.303868,-404.348129,9
85860,CC1(C)CC(O)C11CO1,2.577,77.93,-0.2457,0.0645,0.3102,0.180112,36.775,-424.198285,-424.188686,-424.187742,-424.232041,9
85861,CC1(O)CC(O)C11CC1,2.3653,78.46,-0.2516,0.0687,0.3203,0.180261,37.254,-424.200972,-424.19141,-424.190466,-424.234846,9
85862,CC1(O)CC(O)C11CN1,2.7449,75.33,-0.2355,0.067,0.3025,0.169084,36.356,-440.242538,-440.233067,-440.232122,-440.276153,9
85863,CC1(O)CC(O)C11CO1,3.858,71.24,-0.2477,0.0601,0.3079,0.15632,35.631,-460.121838,-460.112524,-460.11158,-460.155314,9
85864,CC1CC(C)(C)C11CC1,0.1475,92.47,-0.259,0.0823,0.3413,0.227335,39.687,-352.347236,-352.33715,-352.336205,-352.381428,9
85865,CC1CC(C)(C)C11CO1,1.668,85.25,-0.2504,0.0778,0.3283,0.203422,38.076,-388.274644,-388.264731,-388.263786,-388.308758,9
85866,CC1CC(C)(O)C11CC1,1.3635,85.83,-0.2477,0.074,0.3218,0.203762,38.542,-388.276555,-388.266716,-388.265771,-388.310424,9
85867,CC1CC(C)(O)C11CN1,1.7635,82.3,-0.2354,0.0712,0.3066,0.192555,37.671,-404.319173,-404.309414,-404.30847,-404.353045,9
85868,CC1CC(C)(O)C11CO1,1.9584,78.53,-0.2505,0.0663,0.3168,0.179782,36.958,-424.202978,-424.1933,-424.192355,-424.236821,9
85869,CC1OC(C)(C)C11CC1,1.5042,85.4,-0.2368,0.0823,0.3191,0.203078,38.351,-388.278699,-388.26874,-388.267796,-388.312882,9
85870,CC1OC(C)(C)C11CN1,1.6685,81.98,-0.2393,0.0703,0.3095,0.191875,37.436,-404.320834,-404.310968,-404.310024,-404.355062,9
85871,CC1OC(C)(C)C11CO1,1.5669,78.3,-0.2477,0.0808,0.3284,0.17913,36.722,-424.203723,-424.193932,-424.192988,-424.237945,9
85872,CC1(C)CC(O)C1C#C,1.553,84.34,-0.2516,0.0395,0.2911,0.179751,38.295,-387.054595,-387.044708,-387.043763,-387.088542,9
85873,CC1(C)CC(O)C1C#N,3.7876,78.88,-0.2751,0.0233,0.2984,0.169453,36.271,-403.162578,-403.152995,-403.152051,-403.196451,9
85874,CC1(O)CC(O)C1C#C,2.4324,77.82,-0.2472,0.0489,0.2961,0.155676,37.432,-422.978943,-422.969124,-422.968179,-423.012845,9
85875,CC1(O)CC(O)C1C#N,3.4094,72.39,-0.2751,0.019,0.294,0.145669,35.119,-439.091117,-439.081744,-439.0808,-439.124799,9
85876,CC1CC(C)(C)C1C#C,0.673,91.78,-0.2504,0.0515,0.3019,0.203111,39.71,-351.127246,-351.116963,-351.116019,-351.161673,9
85877,CC1CC(C)(C)C1C#N,4.0403,86.31,-0.2931,0.0328,0.3259,0.19286,37.594,-367.236871,-367.226936,-367.225992,-367.271196,9
85878,CC1CC(C)(O)C1C#C,1.9588,84.95,-0.2454,0.0491,0.2945,0.179312,38.608,-387.05382,-387.043761,-387.042817,-387.087942,9
85879,CC1CC(C)(O)C1C#N,5.3521,79.52,-0.2729,0.0295,0.3025,0.169055,36.526,-403.163013,-403.153288,-403.152344,-403.197038,9
85880,CC1OC(C)(C)C1C#C,1.0945,84.49,-0.2459,0.0406,0.2865,0.178814,38.314,-387.058996,-387.048811,-387.047867,-387.093753,9
85881,CC1OC(C)(C)C1C#N,3.0067,79.28,-0.2625,0.0199,0.2824,0.168564,36.211,-403.166794,-403.156978,-403.156033,-403.201394,9
85882,CN1CC(C)(C)C1C#N,4.3133,84.07,-0.2362,0.0151,0.2513,0.180926,36.699,-383.270677,-383.260794,-383.25985,-383.304957,9
85883,CN1CC(C)(N)C1C#N,5.0547,80.78,-0.2372,0.0168,0.254,0.169963,36.313,-399.314731,-399.304972,-399.304028,-399.348936,9
85884,CN1CC(C)(O)C1C#C,2.26,82.92,-0.2167,0.0374,0.2541,0.167103,37.782,-403.085766,-403.075654,-403.07471,-403.120202,9
85885,CN1CC(C)(O)C1C#N,4.5748,77.23,-0.2467,0.01,0.2567,0.1573,35.418,-419.197819,-419.188245,-419.187301,-419.231927,9
85886,CC1(C)CC(O)C1C=O,2.4186,78.59,-0.2433,-0.0202,0.2231,0.179204,37.367,-424.226123,-424.216023,-424.215079,-424.261074,9
85887,CC1(O)CC(O)C1C=O,2.7327,71.73,-0.2422,-0.0209,0.2213,0.155853,36.036,-460.157453,-460.147768,-460.146823,-460.191753,9
85888,CC1CC(C)(C)C1C=O,2.9885,86.39,-0.2404,-0.0203,0.2201,0.203308,38.481,-388.30102,-388.290779,-388.289835,-388.335998,9
85889,CC1CC(C)(C)N1C=O,4.1304,84.03,-0.2359,0.0297,0.2657,0.192277,37.466,-404.380779,-404.370638,-404.369694,-404.415793,9
85890,CC1CC(C)(O)C1C=O,4.2116,79.3,-0.2371,-0.0144,0.2227,0.179417,37.484,-424.230897,-424.220808,-424.219864,-424.265802,9
85891,CC1OC(C)(C)C1C=O,1.9877,78.85,-0.2467,-0.0286,0.2181,0.178679,37.085,-424.232641,-424.222496,-424.221552,-424.267935,9
85892,CN1CC(C)(C)C1C=O,2.7168,83.79,-0.2243,-0.0275,0.1968,0.191076,37.638,-404.340948,-404.330672,-404.329727,-404.376107,9
85893,CN1CC(C)(O)C1C=O,3.4078,76.95,-0.2349,-0.0319,0.203,0.167551,36.334,-440.268215,-440.258297,-440.257353,-440.302986,9
85894,CC1(C)CC(O)C2CC12,1.3907,84.44,-0.2522,0.0762,0.3284,0.205935,36.891,-388.29703,-388.287855,-388.286911,-388.330011,9
85895,CC1(C)CC(O)C2CN12,1.996,81.0,-0.2287,0.0685,0.2972,0.194063,36.086,-404.335425,-404.326387,-404.325443,-404.368303,9
85896,CC1(C)CC(O)C2NC12,2.2798,80.61,-0.2366,0.0733,0.3099,0.194775,35.87,-404.343086,-404.334091,-404.333147,-404.376137,9
85897,CC1(C)CC(O)C2OC12,1.8953,76.79,-0.2514,0.0758,0.3272,0.181786,35.255,-424.226119,-424.217128,-424.216184,-424.259277,9
85898,CC1(O)CC(O)C2CC12,1.9616,77.52,-0.2468,0.0707,0.3176,0.182032,35.873,-424.225717,-424.216723,-424.215779,-424.258639,9
85899,CC1(O)CC(O)C2NC12,1.7498,73.61,-0.2385,0.073,0.3115,0.17097,34.825,-440.271078,-440.262272,-440.261328,-440.304051,9
85900,CC1(O)CC(O)C2OC12,3.0296,70.31,-0.2567,0.0654,0.3221,0.157676,34.429,-460.150301,-460.141408,-460.140463,-460.183295,9
85901,CC1CC(C)(C)C2CC12,0.2135,91.62,-0.2606,0.0823,0.3429,0.229414,38.122,-352.373731,-352.364318,-352.363374,-352.406843,9
85902,CC1CC(C)(C)C2CN12,1.3949,88.05,-0.2252,0.0804,0.3055,0.217789,37.191,-368.411889,-368.402657,-368.401713,-368.444839,9
85903,CC1CC(C)(C)C2OC12,1.7625,84.46,-0.2532,0.0843,0.3375,0.205084,36.661,-388.302317,-388.292993,-388.292048,-388.335599,9
85904,CC1CC(C)(O)C2CC12,1.4367,84.61,-0.2526,0.0749,0.3276,0.205641,37.038,-388.301346,-388.292126,-388.291181,-388.334419,9
85905,CC1CC(C)(O)C2CN12,2.0563,81.09,-0.2277,0.0699,0.2976,0.193941,36.151,-404.33837,-404.329312,-404.328368,-404.371281,9
85906,CC1CC(C)(O)C2NC12,1.9655,81.32,-0.2325,0.0742,0.3067,0.194266,36.254,-404.342693,-404.333582,-404.332638,-404.37567,9
85907,CC1CC(C)(O)C2OC12,2.9919,77.42,-0.2541,0.07,0.3241,0.181432,35.512,-424.226932,-424.217869,-424.216925,-424.25997,9
85908,CC1OC(C)(C)C2CC12,1.3271,85.04,-0.2436,0.0849,0.3286,0.205104,36.784,-388.30501,-388.295792,-388.294847,-388.338006,9
85909,CC1OC(C)(C)C2NC12,2.5829,81.95,-0.2355,0.0745,0.31,0.193457,36.06,-404.345212,-404.336031,-404.335086,-404.378354,9
85910,CC1OC(C)(C)C2OC12,1.9902,78.02,-0.2495,0.089,0.3385,0.180593,35.329,-424.22901,-424.219874,-424.21893,-424.262226,9
85911,CC1=CC(C)(C)CC1O,1.4933,88.32,-0.2397,0.0203,0.2599,0.204128,38.963,-388.317883,-388.307688,-388.306744,-388.352467,9
85912,CC1=CC(C)(O)CC1O,2.5618,80.96,-0.2423,0.009,0.2512,0.181121,37.254,-424.248166,-424.238563,-424.237619,-424.281783,9
85913,CC1CC(C)(C)C=C1C,0.3343,95.78,-0.2254,0.0332,0.2586,0.22749,40.217,-352.392338,-352.381934,-352.38099,-352.426903,9
85914,CC1CC(C)(O)C=C1C,1.3766,88.4,-0.2338,0.0205,0.2543,0.203892,39.14,-388.320722,-388.310501,-388.309556,-388.355065,9
85915,CC1OC(C)(C)C=C1C,1.5006,89.02,-0.2252,0.0251,0.2504,0.202923,39.063,-388.32253,-388.312198,-388.311254,-388.357264,9
85916,CC1(C)CC(N)C(=O)O1,3.3931,74.78,-0.2406,0.0128,0.2534,0.170638,35.4,-440.341439,-440.332118,-440.331174,-440.375101,9
85917,CC1(C)CC(O)C(=N)O1,3.0167,76.32,-0.2645,0.0219,0.2864,0.170094,35.404,-440.320836,-440.311659,-440.310714,-440.354311,9
85918,CC1(C)CC(O)C(=O)C1,2.8335,78.12,-0.25,-0.0273,0.2227,0.181073,36.254,-424.266826,-424.257468,-424.256524,-424.300605,9
85919,CC1(C)CC(O)C(=O)N1,3.9679,75.49,-0.2476,0.0257,0.2733,0.170553,35.597,-440.342717,-440.333504,-440.33256,-440.376215,9
85920,CC1(C)CC(O)C(=O)O1,3.595,71.33,-0.2677,0.0052,0.2729,0.157954,34.426,-460.22145,-460.212411,-460.211466,-460.254833,9
85921,CC1(O)CC(O)C(=O)C1,3.4591,71.23,-0.2493,-0.0277,0.2216,0.157188,35.264,-460.196312,-460.187136,-460.186192,-460.229972,9
85922,CC1CC(C)(C)CC1=O,2.7403,85.08,-0.2336,-0.0123,0.2213,0.204433,37.775,-388.341041,-388.331238,-388.330293,-388.375254,9
85923,CC1CC(C)(C)NC1=O,3.8018,82.75,-0.2346,0.037,0.2716,0.19385,37.14,-404.418676,-404.409025,-404.40808,-404.452642,9
85924,CC1CC(C)(C)OC1=N,3.1652,83.24,-0.2491,0.0333,0.2823,0.193547,36.798,-404.393755,-404.384131,-404.383187,-404.42799,9
85925,CC1CC(C)(C)OC1=O,4.2621,78.49,-0.2585,0.018,0.2766,0.181382,35.861,-424.299024,-424.289609,-424.288664,-424.332785,9
85926,CC1CC(C)(O)CC1=O,2.4383,78.23,-0.2352,-0.016,0.2193,0.180509,36.782,-424.271164,-424.261557,-424.260613,-424.305319,9
85927,CC1OC(C)(C)CC1=O,1.9054,78.66,-0.2427,-0.0233,0.2194,0.179785,36.639,-424.269132,-424.259417,-424.258473,-424.30349,9
85928,CC1OC(C)(C)OC1=N,2.1434,76.69,-0.2633,0.0259,0.2893,0.169001,35.536,-440.32663,-440.317198,-440.316254,-440.360578,9
85929,CC1OC(C)(C)OC1=O,3.0327,71.79,-0.2657,0.0083,0.274,0.156757,34.6,-460.228253,-460.218941,-460.217997,-460.262162,9
85930,CC1(CC(=O)N(C1)C)C,3.6568,83.23,-0.2332,0.0378,0.2709,0.193841,36.558,-404.411724,-404.401998,-404.401054,-404.445854,9
85931,CC1(CN(C(=O)N1)C)C,3.9284,79.94,-0.2303,0.0619,0.2922,0.182775,35.991,-420.472868,-420.463324,-420.46238,-420.506661,9
85932,CC1(CN(C(=O)O1)C)C,4.7686,75.97,-0.243,0.0589,0.3019,0.170114,34.842,-440.355035,-440.345551,-440.344606,-440.389165,9
85933,CN1CC(C)(O)CC1=O,3.0971,76.14,-0.2355,0.0349,0.2704,0.17015,35.462,-440.338664,-440.32917,-440.328226,-440.372671,9
85934,CC1(C)CC(O)C(O)C1,2.4823,80.33,-0.2484,0.0473,0.2957,0.205304,38.326,-425.444119,-425.434394,-425.43345,-425.478186,9
85935,CC1(O)CC(O)C(O)C1,2.8407,73.47,-0.2466,0.0469,0.2935,0.18164,37.137,-461.374155,-461.36474,-461.363796,-461.407817,9
85936,CC1CC(C)(C)CC1C,0.1398,94.95,-0.2943,0.0729,0.3672,0.251855,41.228,-353.589682,-353.579216,-353.578272,-353.624487,9
85937,CC1CC(C)(C)CC1O,1.2913,88.19,-0.2595,0.0665,0.326,0.22836,39.941,-389.518795,-389.50864,-389.507696,-389.553057,9
85938,CC1CC(C)(C)OC1C,1.3812,88.45,-0.2358,0.0753,0.3111,0.227547,40.019,-389.522681,-389.512388,-389.511444,-389.557225,9
85939,CC1CC(C)(O)CC1C,1.372,88.05,-0.256,0.0705,0.3265,0.228309,40.067,-389.519599,-389.509465,-389.508521,-389.553768,9
85940,CC1CC(C)(O)CC1O,2.661,81.11,-0.2464,0.0576,0.304,0.205587,37.981,-425.45232,-425.442805,-425.441861,-425.485893,9
85941,CC1OC(C)(C)CC1O,1.358,81.38,-0.2444,0.0685,0.3128,0.20418,38.509,-425.450315,-425.440379,-425.439435,-425.484465,9
85942,CC1OC(C)(C)OC1C,0.9125,81.67,-0.2443,0.0825,0.3268,0.203115,38.704,-425.456922,-425.446745,-425.4458,-425.491513,9
85943,CC1(C)CC=CC(O)C1,1.7443,86.48,-0.2424,0.0163,0.2587,0.205758,37.452,-388.314016,-388.304626,-388.303682,-388.347255,9
85944,CC1(O)CC=CC(O)C1,1.8347,79.82,-0.2423,0.0248,0.2671,0.181621,36.617,-424.241961,-424.232618,-424.231674,-424.275287,9
85945,CC1CC(C)(C)CC=C1,0.1395,94.1,-0.2357,0.03,0.2657,0.229106,38.705,-352.389768,-352.380089,-352.379145,-352.423248,9
85946,CC1CC(C)(C)OC=N1,2.2632,83.13,-0.2431,0.0317,0.2748,0.193807,36.251,-404.38491,-404.375569,-404.374625,-404.418374,9
85947,CC1CC(C)(O)CC=C1,1.263,86.93,-0.2397,0.0262,0.2659,0.205452,37.621,-388.318467,-388.309005,-388.308061,-388.351806,9
85948,CC1OC(C)(C)CC=C1,0.9951,87.44,-0.24,0.0247,0.2647,0.2046,37.545,-388.315795,-388.306268,-388.305323,-388.349217,9
85949,CC(=O)C1(C)CC(O)C1,4.048,78.55,-0.2432,-0.0272,0.2159,0.180548,36.465,-424.241179,-424.231633,-424.230689,-424.275889,9
85950,CC(=O)C1(O)CC(O)C1,3.6626,71.63,-0.2472,-0.0321,0.2151,0.156551,35.52,-460.170065,-460.160661,-460.159717,-460.204285,9
85951,CC1(CC([NH3+])C1)C([O-])=O,16.105,80.0,-0.1557,-0.0357,0.1199,0.17017,35.657,-440.234059,-440.224437,-440.223492,-440.268795,9
85952,CC1(CC(O)C1)C(N)=O,4.1273,74.8,-0.2455,0.026,0.2714,0.169335,37.073,-440.310159,-440.300241,-440.299297,-440.345564,9
85953,CC1CC(C)(C1)C(C)=O,2.4735,86.16,-0.2374,-0.0078,0.2296,0.203174,38.622,-388.314334,-388.303967,-388.303023,-388.349769,9
85954,CC1CC(C)(C1)C(N)=O,3.2566,82.36,-0.2407,0.031,0.2717,0.192706,38.36,-404.385936,-404.375661,-404.374717,-404.421632,9
85955,CC1CC(C)([NH2+]1)C([O-])=O,5.3234,74.75,-0.241,0.0237,0.2647,0.170394,34.715,-440.316779,-440.307501,-440.306557,-440.351097,9
85956,CC1CC(C)(O1)C(C)=O,1.8471,78.82,-0.2298,-0.0135,0.2162,0.178726,37.303,-424.24562,-424.23527,-424.234326,-424.281829,9
85957,CC1CC(C)(O1)C(N)=O,2.6994,75.23,-0.2303,0.0347,0.265,0.169229,36.441,-440.3219,-440.312084,-440.31114,-440.356774,9
85958,CC1CC([NH3+])(C1)C([O-])=O,4.7951,74.91,-0.2492,0.0202,0.2694,0.171025,34.961,-440.317286,-440.308096,-440.307151,-440.351278,9
85959,CC1CC(O)(C1)C(C)=O,2.5945,79.3,-0.2397,-0.011,0.2287,0.179381,37.523,-424.243351,-424.233262,-424.232318,-424.278668,9
85960,CC1CC(O)(C1)C(N)=O,2.9236,75.66,-0.24,0.0367,0.2767,0.169272,37.033,-440.318593,-440.308644,-440.3077,-440.354897,9
85961,C[NH+]1CC(C)(C1)C([O-])=O,11.2386,75.9,-0.1808,-0.001,0.1798,0.171269,34.336,-440.257846,-440.248627,-440.247683,-440.292419,9
85962,CN1CC(C1)(C(=O)N)N,2.6124,76.53,-0.2157,0.0293,0.245,0.171376,35.935,-436.469765,-436.460259,-436.459315,-436.504018,9
85963,CN1CC([NH3+])(C1)C([O-])=O,4.1954,72.17,-0.2274,0.0122,0.2395,0.159438,33.83,-456.349542,-456.34047,-456.339526,-456.383544,9
85964,CC(=O)C1(CN(C1)C)O,1.8388,76.68,-0.2248,-0.0191,0.2057,0.16788,36.263,-440.275705,-440.265807,-440.264862,-440.311092,9
85965,CN1CC(C1)(C(=O)N)O,2.3143,72.93,-0.2222,0.0273,0.2495,0.158002,35.701,-456.351054,-456.341457,-456.340512,-456.385676,9
85966,NC(=O)C1(O)CC(O)C1,4.593,68.17,-0.2395,0.0186,0.2581,0.146693,34.712,-476.248128,-476.239078,-476.238134,-476.28196,9
85967,[NH3+]C1(CC(O)C1)C([O-])=O,4.7155,67.69,-0.2489,0.0153,0.2642,0.147909,33.352,-476.241126,-476.232422,-476.231478,-476.274452,9
85968,[NH3+]C1CC(O)(C1)C([O-])=O,5.7341,68.02,-0.2528,0.0152,0.2679,0.148016,33.03,-476.244887,-476.236346,-476.235402,-476.278216,9
85969,CC1(CC(O)C1)C1CC1,1.4836,85.32,-0.2525,0.0776,0.3301,0.204845,37.333,-388.265583,-388.255982,-388.255038,-388.300065,9
85970,CC1(CC(O)C1)C1CO1,3.1189,77.94,-0.2542,0.0763,0.3305,0.181066,35.473,-424.19167,-424.182425,-424.181481,-424.225482,9
85971,CC1(CC(O)C1)N1CC1,1.3566,81.89,-0.2263,0.0734,0.2998,0.19275,36.5,-404.301769,-404.292399,-404.291455,-404.335622,9
85972,CC1CC(C)(C1)C1CC1,0.1253,93.12,-0.261,0.0847,0.3457,0.228385,38.474,-352.341019,-352.331146,-352.330201,-352.37576,9
85973,CC1CC(C)(C1)C1CO1,1.5549,85.56,-0.2626,0.0893,0.3519,0.204356,36.779,-388.267285,-388.257659,-388.256715,-388.30158,9
85974,CC1CC(C)(C1)N1CC1,0.9314,90.32,-0.2221,0.0865,0.3086,0.216323,37.65,-368.376678,-368.366948,-368.366004,-368.411385,9
85975,CC1CC(C)(O1)C1CC1,1.4771,86.06,-0.2368,0.0855,0.3223,0.204378,36.974,-388.273373,-388.263698,-388.262753,-388.308183,9
85976,CC1CC(C)(O1)C1CN1,2.0606,81.7,-0.2391,0.0781,0.3172,0.193516,35.821,-404.318618,-404.309191,-404.308247,-404.352747,9
85977,CC1CC(C)(O1)C1CO1,1.5998,78.45,-0.2422,0.0838,0.3259,0.180596,35.127,-424.200092,-424.190778,-424.189834,-424.234084,9
85978,CC1CC(O)(C1)C1CC1,1.4836,86.24,-0.2463,0.0719,0.3182,0.204727,37.322,-388.272978,-388.263401,-388.262457,-388.307154,9
85979,CC1CC(O)(C1)C1CN1,2.8105,82.38,-0.2334,0.0657,0.2991,0.193797,36.259,-404.31444,-404.305023,-404.304079,-404.348496,9
85980,CC1CC(O)(C1)C1CO1,1.4308,78.23,-0.2599,0.0713,0.3311,0.18066,35.663,-424.193958,-424.184586,-424.183641,-424.228034,9
85981,CN1CC(O)(C1)C1CN1,2.4834,79.98,-0.2262,0.0732,0.2994,0.182505,34.855,-420.347803,-420.338695,-420.337751,-420.38157,9
85982,CN1CC(O)(C1)C1CO1,0.8582,75.47,-0.2213,0.0771,0.2983,0.169365,34.286,-440.227047,-440.217933,-440.216989,-440.260981,9
85983,OC1CC(O)(C1)C1CC1,2.4053,79.11,-0.2422,0.0643,0.3065,0.18204,35.248,-424.198245,-424.189406,-424.188462,-424.231475,9
85984,OC1CC(O)(C1)C1CN1,3.6658,75.34,-0.2334,0.0593,0.2927,0.171132,34.12,-440.239774,-440.231127,-440.230183,-440.272862,9
85985,OC1CC(O)(C1)C1CO1,1.5916,71.1,-0.2536,0.0642,0.3178,0.157867,33.631,-460.119723,-460.111045,-460.1101,-460.152967,9
85986,CC1(CC(O)C1=O)C=O,1.178,70.39,-0.2445,-0.0547,0.1898,0.132039,33.983,-458.975507,-458.965713,-458.964769,-459.01084,9
85987,CC1CC(C)(C=O)C1=O,2.3216,77.2,-0.2427,-0.0488,0.1939,0.15602,34.971,-423.054128,-423.044316,-423.043372,-423.089189,9
85988,CC1CC(O)(C=O)C1=O,1.6303,70.13,-0.2535,-0.0565,0.197,0.132532,33.701,-458.976127,-458.966791,-458.965847,-459.010161,9
85989,CC1NC(C)(C=O)C1=O,4.141,74.41,-0.2428,-0.0511,0.1917,0.144303,34.542,-439.094247,-439.084534,-439.08359,-439.129136,9
85990,CC1OC(C)(C=O)C1=O,2.9747,70.86,-0.2535,-0.0615,0.192,0.13149,33.692,-458.976275,-458.966678,-458.965734,-459.011028,9
85991,CN1CC(C)(C=O)C1=O,3.2242,75.27,-0.2468,-0.0348,0.212,0.145367,33.812,-439.121267,-439.111489,-439.110545,-439.156267,9
85992,CN1CC(O)(C=O)C1=N,3.4773,72.31,-0.237,-0.0352,0.2019,0.133442,33.674,-455.136692,-455.127028,-455.126084,-455.17167,9
85993,CN1CC(O)(C=O)C1=O,2.8644,68.02,-0.253,-0.0435,0.2095,0.121476,32.759,-475.042574,-475.032996,-475.032052,-475.077444,9
85994,OC1CC(O)(C=O)C1=O,2.0899,63.06,-0.2534,-0.0663,0.1871,0.109472,31.753,-494.898529,-494.889871,-494.888926,-494.93172,9
85995,CC1(CC(O)C1O)C=O,3.1709,72.26,-0.2417,-0.0217,0.2201,0.156332,35.839,-460.159626,-460.149826,-460.148882,-460.194226,9
85996,CC1C(O)CC1(C)C=O,1.9999,79.21,-0.2428,-0.0195,0.2233,0.179683,37.28,-424.229776,-424.219701,-424.218757,-424.264485,9
85997,CC1C(O)CC1(O)C=O,3.1165,72.1,-0.248,-0.0297,0.2182,0.15651,35.518,-460.159334,-460.149805,-460.148861,-460.193482,9
85998,CC1CC(C)(C=O)C1C,2.5396,85.46,-0.2463,-0.0218,0.2245,0.203191,38.536,-388.303546,-388.293224,-388.292279,-388.338438,9
85999,CC1CC(C)(C=O)C1O,3.0747,78.51,-0.2479,-0.0367,0.2113,0.18051,36.575,-424.234103,-424.224375,-424.22343,-424.268186,9
86000,CC1CC(O)(C=O)C1C,1.5168,78.36,-0.2462,-0.0342,0.2121,0.179637,37.364,-424.229999,-424.22001,-424.219066,-424.264424,9
86001,CC1CC(O)(C=O)C1O,2.5249,71.47,-0.2452,-0.0331,0.2121,0.155989,36.198,-460.155763,-460.145949,-460.145005,-460.190045,9
86002,CC1N(C)CC1(O)C=O,2.2595,76.56,-0.2277,-0.0337,0.194,0.167631,36.41,-440.269635,-440.259635,-440.258691,-440.304479,9
86003,CC1NC(C)(C=O)C1O,3.5147,75.68,-0.2345,-0.0291,0.2054,0.168377,36.617,-440.272875,-440.262939,-440.261994,-440.307687,9
86004,CC1OC(C)(C=O)C1C,3.3409,78.56,-0.2387,-0.0291,0.2096,0.178956,37.132,-424.230053,-424.219905,-424.218961,-424.264862,9
86005,CC1OC(C)(C=O)C1O,1.8534,71.72,-0.2504,-0.0465,0.2038,0.156131,35.263,-460.1605,-460.150898,-460.149954,-460.194784,9
86006,OC1CC(O)(C=O)C1O,3.2085,64.24,-0.258,-0.052,0.206,0.133723,33.469,-496.089091,-496.080332,-496.079388,-496.121976,9
86007,CC1(CC(O)C=C1)C=O,2.0043,78.05,-0.2469,-0.0329,0.214,0.157679,34.141,-423.046585,-423.037399,-423.036455,-423.080961,9
86008,CC1CC(C)(C=O)C=C1,2.7741,84.65,-0.2379,-0.017,0.2209,0.180953,35.475,-387.119816,-387.110272,-387.109327,-387.154608,9
86009,CC1CC(O)(C=O)C=C1,3.2517,77.86,-0.247,-0.0339,0.2132,0.157444,34.273,-423.047553,-423.038352,-423.037407,-423.081779,9
86010,CC1OC(C)(C=O)C=C1,3.0239,78.53,-0.2341,-0.0341,0.2,0.156393,34.288,-423.048983,-423.039656,-423.038712,-423.083318,9
86011,OC1CC(O)(C=O)C=C1,3.3297,69.33,-0.2525,-0.0504,0.2021,0.134747,32.344,-458.975268,-458.966818,-458.965874,-459.007987,9
86012,CC1(CC(O)C=C1)C#C,1.307,83.04,-0.2501,0.001,0.2511,0.157693,35.439,-385.864853,-385.855628,-385.854684,-385.898564,9
86013,CC1(CC(O)C=C1)C#N,4.166,77.56,-0.2697,-0.015,0.2547,0.147439,33.289,-401.973498,-401.964666,-401.963722,-402.007102,9
86014,CC1CC(C)(C=C1)C#C,0.6493,90.54,-0.2427,0.015,0.2577,0.180987,36.749,-349.940977,-349.931476,-349.930532,-349.974884,9
86015,CC1CC(C)(C=C1)C#N,4.0846,85.02,-0.2629,-0.0031,0.2597,0.170851,34.588,-366.050445,-366.041314,-366.04037,-366.084182,9
86016,CC1CC(N)(C=C1)C#N,3.001,81.77,-0.2652,-0.006,0.2591,0.159936,34.141,-382.09372,-382.084692,-382.083748,-382.127387,9
86017,CC1CC(O)(C=C1)C#C,1.1504,83.69,-0.2477,0.0067,0.2545,0.157248,35.585,-385.866127,-385.856821,-385.855877,-385.899984,9
86018,CC1CC(O)(C=C1)C#N,3.4151,78.23,-0.27,-0.0133,0.2567,0.147033,33.45,-401.973281,-401.964369,-401.963424,-402.006948,9
86019,CC1NC(C)(C=C1)C#N,3.4102,82.3,-0.2397,-0.007,0.2327,0.159054,34.28,-382.092397,-382.083328,-382.082384,-382.125977,9
86020,CC1OC(C)(C=C1)C#C,1.4796,83.92,-0.2448,0.0064,0.2512,0.156394,35.439,-385.865984,-385.856664,-385.855719,-385.899855,9
86021,CC1OC(C)(C=C1)C#N,4.4604,78.43,-0.265,-0.013,0.252,0.146157,33.373,-401.973655,-401.964696,-401.963752,-402.007272,9
86022,CN1CC(C)(N=C1)C#N,5.8552,78.71,-0.2307,0.0061,0.2368,0.147841,32.749,-398.154424,-398.145371,-398.144427,-398.188324,9
86023,NC1(CC(O)C=C1)C#N,5.3745,74.39,-0.2525,-0.0214,0.231,0.136757,32.65,-418.015667,-418.007097,-418.006152,-418.048612,9
86024,OC1CC(O)(C=C1)C#C,2.4555,76.01,-0.2535,-0.0119,0.2415,0.134493,33.729,-421.791243,-421.782557,-421.781613,-421.824263,9
86025,OC1CC(O)(C=C1)C#N,2.7179,70.6,-0.2738,-0.032,0.2418,0.12409,31.725,-437.89726,-437.888892,-437.887947,-437.930214,9
86026,CC1(CC#C)CC(O)C1,1.3847,83.91,-0.2574,0.0477,0.3051,0.179919,37.803,-387.049193,-387.039339,-387.038395,-387.083628,9
86027,CC1(CC#N)CC(O)C1,3.6059,78.79,-0.2692,0.0278,0.297,0.169699,35.706,-403.15778,-403.14828,-403.147335,-403.192111,9
86028,CC1CC(C)(CC#C)C1,0.705,91.62,-0.2561,0.0529,0.3091,0.203384,39.02,-351.124817,-351.114639,-351.113695,-351.159674,9
86029,CC1CC(C)(CC#C)O1,1.9479,84.66,-0.2409,0.0494,0.2904,0.179217,37.589,-387.055349,-387.045319,-387.044374,-387.090423,9
86030,CC1CC(C)(CC#N)C1,4.0619,86.48,-0.2953,0.0333,0.3286,0.193237,36.884,-367.234037,-367.224227,-367.223283,-367.268766,9
86031,CC1CC(C)(CC#N)O1,5.2675,79.51,-0.2591,0.0293,0.2883,0.169042,35.461,-403.163853,-403.154201,-403.153257,-403.198786,9
86032,CC1CC(O)(CC#C)C1,1.0887,84.26,-0.2509,0.0409,0.2918,0.179822,37.647,-387.053633,-387.043777,-387.042833,-387.088362,9
86033,CC1CC(O)(CC#N)C1,3.3373,79.63,-0.2735,0.0243,0.2977,0.16953,35.648,-403.162567,-403.153057,-403.152113,-403.19709,9
86034,CN1CC(C1)(CC#N)N,3.639,80.35,-0.2268,0.0274,0.2542,0.17075,35.267,-399.313427,-399.303912,-399.302968,-399.347916,9
86035,CN1CC(C1)(CC#C)O,1.7427,81.97,-0.2101,0.038,0.2481,0.168027,36.593,-403.085881,-403.076112,-403.075168,-403.120544,9
86036,CN1CC(C1)(CC#N)O,4.8309,76.76,-0.2353,0.0313,0.2666,0.157926,34.522,-419.193488,-419.184116,-419.183172,-419.227913,9
86037,OC1CC(O)(CC#C)C1,0.9262,77.22,-0.2507,0.0439,0.2946,0.15657,36.238,-422.979507,-422.970112,-422.969167,-423.013405,9
86038,OC1CC(O)(CC#N)C1,4.325,72.06,-0.2695,0.0256,0.2951,0.146257,34.209,-439.087479,-439.078429,-439.077484,-439.121226,9
86039,CC1(CC(O)C1)NC=O,4.7618,75.95,-0.2421,0.0316,0.2736,0.169485,35.837,-440.299587,-440.290005,-440.289061,-440.333966,9
86040,CC1(CC(O)C1)OC=N,4.101,77.7,-0.2581,0.0217,0.2798,0.168901,35.871,-440.270768,-440.261187,-440.260242,-440.305275,9
86041,CC1(CC(O)C1)OC=O,4.277,72.79,-0.266,0.0088,0.2747,0.15676,34.705,-460.174827,-460.165486,-460.164542,-460.208863,9
86042,CC1(CC=O)CC(O)C1,2.2093,79.03,-0.2488,-0.0235,0.2253,0.179798,36.653,-424.224813,-424.214911,-424.213967,-424.259984,9
86043,CC1CC(C)(C1)NC=O,3.5274,83.35,-0.2449,0.0306,0.2754,0.192891,37.193,-404.376368,-404.366451,-404.365507,-404.411058,9
86044,CC1CC(C)(C1)OC=O,4.3526,79.84,-0.2671,0.0093,0.2764,0.180109,36.087,-424.249527,-424.239752,-424.238808,-424.284286,9
86045,CC1CC(C)(CC=O)C1,2.9287,86.66,-0.2435,-0.0192,0.2243,0.203122,37.898,-388.301215,-388.290957,-388.290013,-388.336969,9
86046,CC1CC(C)(CC=O)O1,3.6329,79.45,-0.2422,-0.0204,0.2218,0.179303,36.356,-424.23331,-424.223292,-424.222348,-424.269026,9
86047,CC1CC(O)(CC=O)C1,2.5466,79.23,-0.2508,-0.0337,0.2172,0.18012,36.046,-424.234981,-424.225419,-424.224475,-424.269442,9
86048,CC1(CN(C1)C)NC=O,3.5554,80.66,-0.2171,0.0282,0.2453,0.181354,36.03,-420.41019,-420.400402,-420.399458,-420.44489,9
86049,CC1(CN(C1)C)OC=O,3.6084,77.42,-0.2299,0.004,0.2339,0.168492,34.962,-440.283837,-440.274241,-440.273296,-440.318334,9
86050,CN1CC(C1)(CC=O)O,3.2438,76.5,-0.2101,-0.0379,0.1723,0.168249,35.015,-440.266461,-440.256967,-440.256022,-440.300979,9
86051,OC1CC(O)(CC=O)C1,2.8357,71.62,-0.2488,-0.0323,0.2166,0.156984,34.531,-460.159962,-460.150891,-460.149946,-460.193672,9
86052,CC1=C(C)C(=O)C(O)C1,3.5542,80.61,-0.2403,-0.0435,0.1968,0.157705,34.634,-423.079617,-423.070043,-423.069098,-423.114317,9
86053,CC1=C(N)CC(O)C1=O,5.5165,78.49,-0.2193,-0.0173,0.202,0.147336,34.452,-439.140129,-439.130806,-439.129862,-439.174177,9
86054,CC1CC(C)=C(C)C1=O,3.5755,87.72,-0.2289,-0.0317,0.1972,0.180915,36.199,-387.156578,-387.146499,-387.145555,-387.192289,9
86055,CC1CC(N)=C(C)C1=O,5.4437,85.58,-0.2112,-0.0074,0.2038,0.170599,36.018,-403.215439,-403.205685,-403.204741,-403.250062,9
86056,CC1=C(C(=O)N(C1)C)C,3.9738,84.67,-0.2305,-0.0133,0.2173,0.169805,35.327,-403.219107,-403.209066,-403.208122,-403.254292,9
86057,CC1=C(CN(C1=O)C)N,5.2112,82.04,-0.2065,0.0027,0.2092,0.159107,35.093,-419.271317,-419.26146,-419.260516,-419.306377,9
86058,CC1=C(C)C(O)C(O)C1,2.4034,81.46,-0.233,0.022,0.2549,0.181624,36.65,-424.250837,-424.241204,-424.24026,-424.284804,9
86059,CC1C(O)CC(C)=C1C,1.7495,88.95,-0.2238,0.029,0.2529,0.204432,38.591,-388.321412,-388.311237,-388.310293,-388.355867,9
86060,CC1CC(C)=C(C)C1C,0.1639,96.03,-0.2151,0.0375,0.2526,0.227901,39.981,-352.394448,-352.383909,-352.382965,-352.429244,9
86061,CC1CC(C)=C(C)C1O,1.7427,88.98,-0.2293,0.0238,0.2532,0.204389,38.765,-388.323066,-388.312706,-388.311762,-388.357891,9
86062,CC1=C(CC(O)C1)C#C,1.4246,88.26,-0.2234,-0.0172,0.2063,0.157669,35.281,-385.884634,-385.875334,-385.87439,-385.918454,9
86063,CC1=C(CC(O)C1)C#N,3.6638,81.56,-0.2575,-0.0402,0.2173,0.147502,33.1,-401.990964,-401.98204,-401.981096,-402.024618,9
86064,CC1CC(C)=C(C1)C#C,0.9074,95.99,-0.2146,-0.009,0.2055,0.181082,36.679,-349.960019,-349.950328,-349.949384,-349.994239,9
86065,CC1CC(C)=C(C1)C#N,4.6698,89.12,-0.2477,-0.0319,0.2158,0.171019,34.441,-366.067193,-366.057891,-366.056947,-366.101254,9
86066,CC1=C(CN(C1)C)C#N,4.4215,86.48,-0.2198,-0.0369,0.1829,0.159004,33.54,-382.097368,-382.088129,-382.087185,-382.131307,9
86067,CC1=C(CC(O)C1)C=O,3.6374,81.57,-0.2475,-0.0558,0.1917,0.157991,33.965,-423.061142,-423.051935,-423.050991,-423.09519,9
86068,CC1CC(C)=C(C1)C=O,3.7954,89.15,-0.2405,-0.0482,0.1923,0.181568,35.227,-387.137113,-387.127604,-387.12666,-387.17141,9
86069,CC1CC(C=O)=C(C)N1,5.5088,87.72,-0.2022,-0.0243,0.1779,0.170536,34.774,-403.193928,-403.184482,-403.183538,-403.228253,9
86070,CC1CC(N)=C(C1)C=O,5.3649,86.9,-0.2103,-0.028,0.1824,0.17101,35.052,-403.194286,-403.184998,-403.184054,-403.228157,9
86071,NC1=C(CC(O)C1)C=O,6.2946,79.71,-0.2126,-0.0305,0.1821,0.147325,34.006,-439.116798,-439.107683,-439.106739,-439.150597,9
86072,CC1=C2CCC2C(O)C1,1.5371,86.41,-0.2215,0.0206,0.2421,0.183056,33.798,-387.080237,-387.071647,-387.070703,-387.113082,9
86073,CC1=C2COC2C(O)C1,2.8581,78.93,-0.2266,0.0118,0.2385,0.158741,32.35,-422.988024,-422.979495,-422.978551,-423.020974,9
86074,CC1CC(C)=C2CCC12,0.1576,93.39,-0.2112,0.0309,0.2422,0.206508,35.141,-351.15408,-351.145142,-351.144198,-351.187298,9
86075,CC1CC(C)=C2COC12,1.8067,85.38,-0.2259,0.0129,0.2388,0.182546,33.561,-387.069123,-387.060365,-387.059421,-387.102255,9
86076,CC1=CC(C)(C)C(O)C1,1.6593,87.96,-0.2346,0.0241,0.2587,0.204058,38.918,-388.31704,-388.306978,-388.306033,-388.351126,9
86077,CC1=CC(C)(O)C(O)C1,2.8036,81.0,-0.2483,0.0071,0.2554,0.181013,37.205,-424.251062,-424.241471,-424.240527,-424.284782,9
86078,CC1CC(C)=CC1(C)C,0.2951,95.29,-0.2251,0.034,0.2591,0.227418,40.291,-352.39115,-352.380768,-352.379824,-352.425472,9
86079,CC1CC(C)=CC1(C)O,1.3773,88.12,-0.2318,0.0288,0.2606,0.20378,39.171,-388.319503,-388.309343,-388.308399,-388.353686,9
86080,CC1OC(C)=NC1(C)C,1.2365,83.33,-0.2376,0.0329,0.2705,0.192414,37.635,-404.39495,-404.384945,-404.384001,-404.429437,9
86081,CC1OC(N)=NC1(C)C,1.5034,79.82,-0.2191,0.0603,0.2794,0.182056,37.166,-420.45103,-420.44141,-420.440466,-420.484772,9
86082,CC1=CC2(CC2)C(O)C1,1.5487,86.89,-0.2189,0.026,0.245,0.182158,35.115,-387.097001,-387.087957,-387.087012,-387.130613,9
86083,CC1=CC2(CN2)C(O)C1,3.0202,83.27,-0.2265,0.0112,0.2377,0.171387,33.66,-403.143403,-403.134781,-403.133836,-403.176485,9
86084,CC1=CC2(CO2)C(O)C1,2.3808,79.0,-0.2429,0.0038,0.2467,0.15865,33.022,-423.025027,-423.016491,-423.015547,-423.058,9
86085,CC1CC(C)=CC11CC1,0.3275,93.86,-0.2101,0.0336,0.2437,0.205807,36.279,-351.170013,-351.160803,-351.159859,-351.20354,9
86086,CC1CC(C)=CC11CN1,1.827,89.85,-0.217,0.0271,0.2441,0.194655,35.321,-367.212083,-367.203049,-367.202105,-367.245438,9
86087,CC1CC(C)=CC11CO1,2.1495,86.17,-0.23,0.0171,0.2471,0.181887,34.604,-387.097176,-387.088206,-387.087262,-387.130639,9
86088,CC1OC(C)=NC11CC1,1.2464,81.59,-0.2214,0.0306,0.252,0.170347,33.799,-403.171598,-403.162663,-403.161719,-403.205472,9
86089,CC1OC(N)=NC11CC1,1.6096,77.78,-0.2045,0.0589,0.2635,0.159984,33.359,-419.226856,-419.218271,-419.217327,-419.260332,9
86090,CC1=CC(C#C)C(O)C1,1.1422,84.47,-0.2376,0.0214,0.2589,0.157744,34.948,-385.873855,-385.864698,-385.863753,-385.907465,9
86091,CC1=CC(C#N)C(O)C1,4.0224,78.93,-0.2547,0.005,0.2597,0.147448,32.919,-401.981838,-401.97301,-401.972066,-402.015343,9
86092,CC1CC(C)=CC1C#C,0.9407,90.81,-0.2345,0.0221,0.2566,0.18115,36.519,-349.94646,-349.936862,-349.935918,-349.980595,9
86093,CC1CC(C)=CC1C#N,4.276,85.38,-0.2526,0.0045,0.2571,0.171067,34.328,-366.056212,-366.047011,-366.046067,-366.090132,9
86094,CC1NC(N)=NC1C#N,6.14,73.97,-0.2335,0.0289,0.2625,0.138028,32.17,-414.225106,-414.216533,-414.215589,-414.258454,9
86095,CC1OC(C)=NC1C#C,1.5673,78.9,-0.2498,0.0192,0.269,0.145975,33.819,-401.94373,-401.934488,-401.933544,-401.978194,9
86096,CC1OC(C)=NC1C#N,4.3096,73.71,-0.2689,0.0005,0.2694,0.135619,31.76,-418.051135,-418.042236,-418.041292,-418.085481,9
86097,CC1OC(N)=NC1C#C,2.0782,75.37,-0.2295,0.0412,0.2707,0.135695,33.355,-418.000065,-417.991221,-417.990276,-418.033625,9
86098,CC1OC(N)=NC1C#N,5.3244,70.23,-0.2467,0.023,0.2697,0.125274,31.401,-434.108429,-434.099906,-434.098962,-434.141837,9
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86101,CC1CC(C)=CC1C=O,3.2756,86.0,-0.2306,-0.024,0.2067,0.181146,35.328,-387.124838,-387.115233,-387.114289,-387.159645,9
86102,CC1CC(C)=CN1C=O,4.1446,86.66,-0.2034,0.0038,0.2072,0.170667,34.126,-403.201032,-403.191758,-403.190814,-403.235263,9
86103,CC1OC(C)=NC1C=O,2.2503,73.24,-0.2413,-0.0308,0.2105,0.145792,32.708,-439.123728,-439.114465,-439.11352,-439.158857,9
86104,CC1OC(N)=NC1C=O,3.0762,69.63,-0.227,-0.0262,0.2008,0.135415,32.286,-455.180492,-455.171565,-455.17062,-455.215296,9
86105,CN1CC(C)=CC1C=O,3.4003,83.97,-0.2123,-0.0249,0.1874,0.168954,34.564,-403.160595,-403.150975,-403.15003,-403.195569,9
86106,CC1=CC2CC2C(O)C1,1.269,84.91,-0.2177,0.0243,0.242,0.183472,34.187,-387.097656,-387.089018,-387.088074,-387.130473,9
86107,CC1=CC2NC2C(O)C1,1.6002,80.98,-0.2234,0.0142,0.2376,0.172319,33.217,-403.141423,-403.132986,-403.132042,-403.174178,9
86108,CC1=CC2OC2C(O)C1,1.6596,77.04,-0.236,0.0,0.236,0.15938,32.562,-423.024777,-423.016392,-423.015447,-423.057527,9
86109,CC1CC(C)=CC2CC12,0.2569,92.05,-0.2127,0.0294,0.2421,0.206915,35.428,-351.173867,-351.164971,-351.164027,-351.206886,9
86110,CC1CC(C)=CC2NC12,1.1866,88.58,-0.2169,0.0223,0.2392,0.195544,34.595,-367.216022,-367.207259,-367.206315,-367.248981,9
86111,CC1CC(C)=CC2OC12,1.8837,84.56,-0.2291,0.008,0.2371,0.182772,33.844,-387.10056,-387.091874,-387.09093,-387.133521,9
86112,CC1OC(C)=NC2CC12,1.8362,80.72,-0.2265,0.0264,0.253,0.171234,33.033,-403.166696,-403.158108,-403.157164,-403.199723,9
86113,CC1=CCC(=O)C(O)C1,2.9401,77.96,-0.247,-0.0257,0.2213,0.158846,33.234,-423.070158,-423.061443,-423.060499,-423.103498,9
86114,CC1=CNC(=O)C(O)C1,3.786,76.04,-0.2202,-0.0106,0.2096,0.148443,32.572,-439.143089,-439.134609,-439.133665,-439.175976,9
86115,CC1CC(C)=CCC1=O,2.8044,85.14,-0.2329,-0.0096,0.2233,0.181956,35.032,-387.141877,-387.132598,-387.131654,-387.17585,9
86116,CC1CC(C)=CNC1=O,3.2142,82.91,-0.2084,0.0013,0.2097,0.171775,34.237,-403.213873,-403.204855,-403.203911,-403.247359,9
86117,CC1OC(C)=NCC1=O,2.0703,73.41,-0.2317,-0.0305,0.2012,0.146176,32.773,-439.127037,-439.117907,-439.116963,-439.161946,9
86118,CC1OC(N)=NCC1=O,2.8844,70.25,-0.2274,-0.0255,0.2019,0.135694,32.414,-455.185776,-455.176971,-455.176027,-455.220031,9
86119,CC1=CCC(=O)N(C1)C,3.7332,83.05,-0.2349,0.019,0.2539,0.171092,33.921,-403.205228,-403.19591,-403.194966,-403.239639,9
86120,CC1=CNC(=O)N(C1)C,3.2887,80.56,-0.2021,0.0187,0.2207,0.15998,33.641,-419.270145,-419.260797,-419.259852,-419.304906,9
86121,CC1=CCC=CC(O)C1,1.5913,85.44,-0.2306,0.0111,0.2417,0.183097,34.883,-387.101429,-387.092417,-387.091473,-387.134972,9
86122,CC1CC(C)=CCC=C1,0.2851,93.05,-0.2249,0.0278,0.2527,0.20642,36.2,-351.174665,-351.16528,-351.164336,-351.208779,9
86123,CC1OC(C)=NCC=C1,1.8092,82.26,-0.2293,-0.0001,0.2293,0.170348,34.152,-403.163268,-403.154154,-403.15321,-403.197094,9
86124,CC1CC(C)C(=O)C1=O,4.4144,76.03,-0.2285,-0.086,0.1425,0.157766,33.877,-423.077279,-423.068033,-423.067088,-423.111429,9
86125,CC1CC(O)C(=O)C1=O,3.055,68.97,-0.2417,-0.0992,0.1426,0.134407,32.377,-458.999361,-458.990545,-458.989601,-459.032992,9
86126,CC1CN(C)C(=N)C1=O,4.1478,79.58,-0.2243,-0.0557,0.1687,0.159539,33.451,-419.249891,-419.240584,-419.23964,-419.284229,9
86127,CC1CN(C)C(=O)C1=O,5.6748,74.74,-0.2325,-0.0601,0.1725,0.147314,32.557,-439.146753,-439.137608,-439.136664,-439.181014,9
86128,CC1NC(C)C(=O)C1=O,4.4923,73.24,-0.2317,-0.0913,0.1404,0.146032,33.408,-439.115524,-439.106365,-439.105421,-439.149568,9
86129,CC1OC(C)C(=O)C1=O,3.0809,69.75,-0.2317,-0.0992,0.1325,0.133236,32.568,-458.995015,-458.985927,-458.984983,-459.029182,9
86130,CN1CC(O)C(=O)C1=N,2.5507,72.48,-0.2328,-0.069,0.1637,0.135989,32.096,-455.170593,-455.161648,-455.160704,-455.204531,9
86131,CN1CC(O)C(=O)C1=O,4.1755,67.68,-0.244,-0.0733,0.1707,0.123884,31.103,-475.067819,-475.059109,-475.058165,-475.101445,9
86132,OC1CC(O)C(=O)C1=O,1.8592,61.94,-0.2535,-0.1126,0.1409,0.110772,31.065,-494.919866,-494.91137,-494.910426,-494.953163,9
86133,CC1C(O)CC(O)C1=O,2.7087,70.99,-0.252,-0.0306,0.2214,0.158152,34.631,-460.189479,-460.180257,-460.179313,-460.223466,9
86134,CC1C(O)CN(C)C1=O,4.6565,76.62,-0.235,0.0369,0.2719,0.170741,34.917,-440.33481,-440.325254,-440.32431,-440.369013,9
86135,CC1CC(C)C(=O)C1C,2.6399,85.16,-0.2318,-0.0136,0.2182,0.205212,37.295,-388.341636,-388.331829,-388.330885,-388.376015,9
86136,CC1CC(C)C(=O)C1O,1.9076,78.48,-0.2367,-0.0267,0.21,0.181566,35.99,-424.265769,-424.256121,-424.255176,-424.300522,9
86137,CC1CC(C)C(=O)N1C,3.5917,83.03,-0.2327,0.0376,0.2703,0.194519,36.136,-404.411709,-404.401854,-404.40091,-404.446768,9
86138,CC1CC(O)C(=O)C1C,2.777,77.92,-0.2487,-0.0277,0.221,0.18194,35.704,-424.265571,-424.256234,-424.255289,-424.299468,9
86139,CC1CC(O)C(=O)C1O,1.7014,71.18,-0.26,-0.0424,0.2176,0.158282,34.435,-460.189063,-460.17987,-460.178926,-460.223372,9
86140,CC1CC(O)C(=O)N1C,3.842,76.4,-0.2464,0.026,0.2724,0.171182,34.625,-440.338432,-440.329136,-440.328191,-440.372294,9
86141,CC1CC(O)C(C)C1=O,2.0339,77.75,-0.2398,-0.0242,0.2157,0.181236,36.29,-424.266164,-424.256375,-424.255431,-424.300839,9
86142,CC1CC(O)C(O)C1=O,2.032,70.58,-0.2558,-0.0307,0.2251,0.159097,33.601,-460.197857,-460.189101,-460.188157,-460.231099,9
86143,CC1CN(C)C(=O)C1C,3.5554,83.16,-0.2317,0.0355,0.2672,0.194664,36.095,-404.409278,-404.399533,-404.398589,-404.443566,9
86144,CC1CN(C)C(=O)C1O,3.625,75.82,-0.247,0.0253,0.2723,0.171328,34.482,-440.336778,-440.327453,-440.326509,-440.370641,9
86145,CC1CN(C)C(=O)N1C,3.7167,80.81,-0.2202,0.0662,0.2864,0.182995,35.288,-420.466178,-420.456359,-420.455415,-420.500778,9
86146,CC1CN(C)C(C)C1=O,2.3276,82.09,-0.2084,-0.0183,0.1901,0.19298,36.657,-404.372759,-404.362796,-404.361852,-404.408047,9
86147,CC1N(C)CC(O)C1=O,2.4568,75.33,-0.2192,-0.0315,0.1877,0.169752,35.067,-440.298486,-440.289111,-440.288167,-440.332399,9
86148,CC1NC(C)C(=O)C1O,2.3725,74.34,-0.2306,-0.0322,0.1984,0.170264,35.344,-440.306674,-440.29731,-440.296366,-440.340567,9
86149,CC1OC(C)C(=O)C1C,1.7057,78.07,-0.2416,-0.023,0.2186,0.180833,35.969,-424.264421,-424.254775,-424.253831,-424.298722,9
86150,CC1OC(C)C(=O)C1O,1.0081,71.05,-0.2591,-0.0386,0.2205,0.157348,34.487,-460.188532,-460.179253,-460.178309,-460.222397,9
86151,CN1CC(O)C(O)C1=O,2.6967,68.93,-0.252,0.0182,0.2702,0.148375,32.505,-476.265228,-476.256496,-476.255552,-476.298521,9
86152,OC1CC(O)C(=O)C1O,2.1632,63.7,-0.2677,-0.0446,0.2231,0.135056,32.593,-496.117978,-496.109314,-496.108369,-496.151432,9
86153,CC1CC(C)C(=O)C=C1,3.5541,86.14,-0.2351,-0.0464,0.1886,0.182744,34.546,-387.142338,-387.133292,-387.132348,-387.17595,9
86154,CC1CC(O)C(=O)C=C1,3.783,79.07,-0.2524,-0.0594,0.1929,0.159731,32.677,-423.070397,-423.061962,-423.061017,-423.103275,9
86155,CC1CC(O)C=CC1=O,3.4566,78.62,-0.2401,-0.052,0.188,0.159061,33.444,-423.063926,-423.055081,-423.054137,-423.097396,9
86156,CC1CN(C)C(=O)C=C1,4.099,83.07,-0.2313,-0.0298,0.2015,0.171828,33.555,-403.201128,-403.192125,-403.191181,-403.234739,9
86157,CC1CN(C)C=CC1=O,5.2564,85.8,-0.2085,-0.0251,0.1834,0.171569,33.714,-403.19125,-403.182193,-403.181249,-403.224954,9
86158,CC1NC(C)C(=O)C=C1,3.7827,83.45,-0.2247,-0.0478,0.1769,0.171129,33.982,-403.181025,-403.172115,-403.171171,-403.214483,9
86159,CC1OC(C)C(=O)C=C1,3.2538,79.65,-0.2315,-0.055,0.1766,0.1582,33.272,-423.061916,-423.053054,-423.05211,-423.095466,9
86160,CN1CC(O)C(=O)C=C1,5.3838,78.79,-0.2172,-0.0373,0.1799,0.148643,31.728,-439.120071,-439.111642,-439.110697,-439.153113,9
86161,CN1CC(O)C=CC1=O,2.4773,75.35,-0.2409,-0.0421,0.1988,0.148623,32.144,-439.124846,-439.116154,-439.11521,-439.158279,9
86162,OC1CC(O)C(=O)C=C1,4.1978,71.73,-0.2569,-0.0645,0.1924,0.135922,31.64,-458.991241,-458.98297,-458.982026,-459.02402,9
86163,CC1CC(C)C(=C1)C#C,0.7221,95.37,-0.2235,-0.0154,0.2081,0.181423,36.4,-349.953079,-349.943563,-349.942619,-349.987113,9
86164,CC1CC(C)C(=C1)C#N,4.5197,88.58,-0.2581,-0.0393,0.2188,0.171331,34.18,-366.059432,-366.050297,-366.049353,-366.093312,9
86165,CC1CC(O)C(=C1)C#C,1.8335,88.21,-0.2315,-0.0228,0.2086,0.157904,35.188,-385.876731,-385.867444,-385.8665,-385.910692,9
86166,CC1CC(O)C(=C1)C#N,3.9557,81.57,-0.2674,-0.0452,0.2222,0.147753,32.942,-401.98292,-401.974009,-401.973065,-402.016734,9
86167,CC1CC(O)C=C1C#C,1.367,87.48,-0.2338,-0.0268,0.2071,0.158043,35.088,-385.877163,-385.867946,-385.867002,-385.911046,9
86168,CC1CC(O)C=C1C#N,3.9813,80.97,-0.2666,-0.0457,0.2209,0.147683,33.038,-401.981139,-401.972201,-401.971257,-402.014949,9
86169,CC1CN(C)C(=N1)C#N,4.9456,81.27,-0.2321,-0.0449,0.1871,0.148086,32.498,-398.155405,-398.146356,-398.145412,-398.189316,9
86170,CC1OC(C)C(=C1)C#C,1.0068,88.34,-0.2298,-0.025,0.2048,0.157002,35.019,-385.878034,-385.868672,-385.867728,-385.912189,9
86171,CC1OC(C)C(=C1)C#N,3.3786,81.85,-0.2557,-0.0501,0.2056,0.146824,32.836,-401.98259,-401.973601,-401.972657,-402.016601,9
86172,NC1CC(O)C=C1C#N,3.6753,77.56,-0.2464,-0.0543,0.1921,0.137397,32.22,-418.025181,-418.016547,-418.015603,-418.058586,9
86173,OC1CC(O)C(=C1)C#C,1.2091,80.5,-0.2422,-0.0341,0.2081,0.134492,33.9,-421.800335,-421.791357,-421.790412,-421.834025,9
86174,OC1CC(O)C(=C1)C#N,3.9724,74.11,-0.2762,-0.0512,0.2251,0.124062,31.82,-437.904117,-437.895418,-437.894474,-437.937734,9
86175,CC1(C)CC(O)CC1O,2.5887,80.82,-0.25,0.0687,0.3187,0.204796,38.943,-425.441336,-425.431331,-425.430387,-425.475343,9
86176,CC1(O)CC(O)CC1O,1.3925,73.89,-0.249,0.0714,0.3205,0.18054,38.099,-461.37125,-461.361236,-461.360292,-461.406121,9
86177,CC1CC(C)(C)C(C)O1,1.3917,88.33,-0.237,0.076,0.313,0.22767,39.877,-389.519202,-389.508941,-389.507997,-389.553748,9
86178,CC1CC(C)(O)C(C)O1,2.6021,81.59,-0.2357,0.0601,0.2958,0.203782,38.858,-425.449636,-425.439505,-425.438561,-425.483968,9
86179,CC1CC(C)C(C)(C)C1,0.1315,95.28,-0.2907,0.075,0.3657,0.251669,41.345,-353.591062,-353.580557,-353.579613,-353.625995,9
86180,CC1CC(C)C(C)(C)O1,1.3665,88.68,-0.2354,0.0767,0.3121,0.227473,40.04,-389.523816,-389.513505,-389.512561,-389.558412,9
86181,CC1CC(C)C(C)(O)C1,1.3249,88.09,-0.2574,0.0629,0.3203,0.228056,40.274,-389.522782,-389.512459,-389.511515,-389.557301,9
86182,CC1CC(O)C(C)(C)C1,1.33,87.81,-0.259,0.0686,0.3276,0.228352,40.025,-389.517168,-389.506925,-389.505981,-389.551766,9
86183,CC1CC(O)C(C)(C)O1,2.477,81.3,-0.2359,0.0653,0.3012,0.203967,38.767,-425.447486,-425.437431,-425.436487,-425.481851,9
86184,CC1CC(O)C(C)(O)C1,0.8862,81.09,-0.2496,0.0667,0.3163,0.204943,38.546,-425.451192,-425.44122,-425.440276,-425.485888,9
86185,CC1CC(O)CC1(C)C,1.4149,87.76,-0.2564,0.0738,0.3301,0.228324,40.073,-389.51624,-389.506067,-389.505123,-389.550363,9
86186,CC1CC(O)CC1(C)O,1.1037,80.69,-0.2537,0.0751,0.3288,0.204715,38.936,-425.445717,-425.435761,-425.434817,-425.47976,9
86187,CC1OC(C)C(C)(C)O1,1.0522,81.51,-0.2438,0.0824,0.3261,0.203443,38.502,-425.454237,-425.444129,-425.443185,-425.488854,9
86188,CC1=C(C)C(O)CC1O,1.3673,81.85,-0.2379,0.0161,0.254,0.180753,37.605,-424.248407,-424.238203,-424.237259,-424.283537,9
86189,CC1CC(C)C(C)=C1C,0.1911,96.08,-0.216,0.0371,0.253,0.227876,40.005,-352.394814,-352.384126,-352.383182,-352.430174,9
86190,CC1CC(O)C(C)=C1C,1.6996,89.25,-0.2258,0.0268,0.2526,0.204372,38.753,-388.322463,-388.312106,-388.311161,-388.357457,9
86191,CC1OC(C)C(C)=C1C,1.6508,89.87,-0.2194,0.0293,0.2487,0.203452,38.643,-388.323844,-388.313405,-388.312461,-388.358851,9
86192,CC1C(O)CC(O)C1C,2.6194,80.79,-0.2494,0.0657,0.315,0.205292,38.56,-425.43852,-425.428479,-425.427535,-425.472797,9
86193,CC1C(O)CC(O)C1O,3.7043,73.36,-0.2499,0.0523,0.3022,0.181978,37.144,-461.366987,-461.357237,-461.356293,-461.401085,9
86194,CC1CC(C)C(C)C1C,0.2186,94.69,-0.2862,0.0697,0.356,0.252378,40.962,-353.585554,-353.575084,-353.57414,-353.620128,9
86195,CC1CC(C)C(O)C1C,1.3513,87.67,-0.2558,0.0623,0.318,0.228964,39.684,-389.512592,-389.502348,-389.501404,-389.547148,9
86196,CC1CC(C)C(O)C1O,2.3531,80.51,-0.2491,0.0458,0.2949,0.205753,37.902,-425.444282,-425.434459,-425.433514,-425.478877,9
86197,CC1CC(O)C(C)C1C,1.4137,87.92,-0.2572,0.0682,0.3253,0.228892,39.69,-389.513988,-389.503769,-389.502825,-389.548364,9
86198,CC1CC(O)C(C)C1O,2.3198,81.34,-0.2513,0.062,0.3133,0.205051,38.588,-425.440713,-425.430553,-425.429609,-425.475413,9
86199,CC1CC(O)C(O)C1C,2.347,80.02,-0.2498,0.0524,0.3022,0.205904,37.829,-425.442789,-425.433071,-425.432127,-425.476806,9
86200,CC1CC(O)C(O)C1O,1.3963,73.22,-0.2582,0.059,0.3172,0.183967,34.998,-461.378538,-461.369694,-461.36875,-461.411734,9
86201,CC1OC(C)C(C)C1C,1.3378,88.24,-0.238,0.0744,0.3124,0.228299,39.443,-389.515291,-389.505042,-389.504098,-389.549834,9
86202,CC1OC(C)C(O)C1C,1.7508,81.54,-0.2367,0.0624,0.2991,0.204748,38.178,-425.444404,-425.434415,-425.433471,-425.478635,9
86203,CC1OC(C)C(O)C1O,2.5855,74.18,-0.242,0.0486,0.2906,0.18132,36.792,-461.371646,-461.361888,-461.360944,-461.405927,9
86204,OC1CC(O)C(O)C1O,1.647,65.78,-0.2714,0.056,0.3274,0.161691,31.922,-497.312145,-497.30439,-497.303446,-497.344087,9
86205,CC1C=CC(O)CC1O,2.0847,79.86,-0.2485,0.0098,0.2583,0.182879,35.885,-424.238125,-424.228913,-424.227969,-424.271604,9
86206,CC1CC(C)C(C)C=C1,0.2125,94.82,-0.2358,0.0298,0.2656,0.229702,38.291,-352.387996,-352.378289,-352.377344,-352.421832,9
86207,CC1CC(C)C(O)C=C1,1.7477,87.6,-0.2481,0.0123,0.2604,0.20616,37.118,-388.315746,-388.306212,-388.305268,-388.349533,9
86208,CC1CC(O)C(C)C=C1,1.411,87.66,-0.2393,0.0265,0.2659,0.206242,37.1,-388.314275,-388.304777,-388.303833,-388.347971,9
86209,CC1CC(O)C(O)C=C1,2.7087,80.21,-0.2504,0.0014,0.2518,0.183409,35.216,-424.244143,-424.23522,-424.234276,-424.277333,9
86210,CC1CC(O)C=CC1C,1.7437,87.17,-0.2421,0.0159,0.258,0.206321,37.055,-388.312327,-388.302895,-388.301951,-388.345941,9
86211,CC1CC(O)C=CC1O,2.1134,80.16,-0.2543,0.0053,0.2596,0.182556,35.969,-424.238128,-424.228807,-424.227863,-424.271779,9
86212,CC1OC(C)C(C)C=C1,0.9462,88.16,-0.2403,0.0233,0.2636,0.205291,36.963,-388.31368,-388.304152,-388.303207,-388.347421,9
86213,CC1OC(C)C(O)C=C1,1.8398,80.81,-0.2414,0.0086,0.25,0.181998,35.558,-424.240727,-424.231497,-424.230553,-424.274263,9
86214,OC1CC(O)C(O)C=C1,3.132,72.89,-0.2554,-0.0051,0.2504,0.159739,34.102,-460.166072,-460.157349,-460.156405,-460.199131,9
86215,CC1CC(C#C)C(C)O1,0.9766,85.0,-0.2458,0.0507,0.2965,0.180983,36.349,-387.076117,-387.066454,-387.065509,-387.111044,9
86216,CC1CC(C#N)C(C)O1,4.0851,79.51,-0.2684,0.0276,0.296,0.170999,34.07,-403.184933,-403.175703,-403.174759,-403.219778,9
86217,CC1CC(C#N)N(C)C1,4.2772,83.52,-0.2344,0.027,0.2615,0.183382,34.522,-383.291009,-383.281689,-383.280745,-383.326018,9
86218,CC1CC(C)C(C1)C#C,0.8127,92.16,-0.2532,0.0571,0.3104,0.205131,37.872,-351.150855,-351.14093,-351.139986,-351.18597,9
86219,CC1CC(C)C(C1)C#N,4.2465,86.73,-0.3042,0.0389,0.3431,0.195052,35.692,-367.260234,-367.250702,-367.249758,-367.295129,9
86220,CC1CC(C)C(N1)C#N,4.8835,83.25,-0.235,0.0329,0.2679,0.183364,35.334,-383.298544,-383.289058,-383.288113,-383.33324,9
86221,CC1CC(C)C(O1)C#C,1.8122,85.31,-0.245,0.0389,0.2839,0.180918,36.353,-387.073472,-387.063788,-387.062844,-387.108296,9
86222,CC1CC(C)C(O1)C#N,4.709,79.88,-0.2722,0.0184,0.2906,0.170746,34.256,-403.180708,-403.171395,-403.170451,-403.215427,9
86223,CC1CC(N)C(N1)C#N,6.1297,79.77,-0.2355,0.0381,0.2737,0.172413,35.031,-399.340101,-399.330647,-399.329703,-399.375454,9
86224,CC1CC(N)C(O1)C#N,4.4725,75.03,-0.251,0.0189,0.2699,0.160049,33.663,-419.222487,-419.213338,-419.212393,-419.257259,9
86225,CC1CC(O)C(C1)C#C,1.9258,84.88,-0.2506,0.0584,0.309,0.181493,36.729,-387.07325,-387.063533,-387.062588,-387.108338,9
86226,CC1CC(O)C(C1)C#N,3.301,79.62,-0.2786,0.0288,0.3074,0.171553,34.441,-403.184028,-403.17477,-403.173826,-403.218781,9
86227,CC1CC(O)C(N1)C#N,3.7991,75.15,-0.2485,0.0251,0.2736,0.160218,33.623,-419.221394,-419.21236,-419.211415,-419.255699,9
86228,CC1CC(O)C(O1)C#C,1.616,76.99,-0.2525,0.0381,0.2906,0.15769,34.812,-422.996208,-422.98696,-422.986015,-423.030346,9
86229,CC1CC(O)C(O1)C#N,3.0469,72.35,-0.2752,0.0141,0.2893,0.147174,32.937,-439.102662,-439.093628,-439.092684,-439.137598,9
86230,CC1CC(O)CC1C#C,1.6947,83.35,-0.2466,0.0499,0.2965,0.181765,36.391,-387.071911,-387.0624,-387.061456,-387.106211,9
86231,CC1CC(O)CC1C#N,4.6715,78.23,-0.2706,0.0337,0.3043,0.17161,34.181,-403.181467,-403.172332,-403.171388,-403.215886,9
86232,CC1OC(C)C(O1)C#C,1.0165,78.16,-0.2573,0.0303,0.2876,0.15695,34.738,-423.004073,-422.994655,-422.99371,-423.038662,9
86233,CC1OC(C)C(O1)C#N,3.3866,73.0,-0.2844,0.0089,0.2933,0.146635,32.712,-439.109931,-439.10087,-439.099926,-439.144312,9
86234,CN1CC(N)C(C1)C#N,5.0999,79.58,-0.2187,0.0368,0.2554,0.172669,34.278,-399.328955,-399.319721,-399.318777,-399.363335,9
86235,CN1CC(O)C(C1)C#N,4.6556,76.94,-0.2302,0.0347,0.2649,0.159747,33.416,-419.214762,-419.205598,-419.204654,-419.249433,9
86236,CN1CC(O)CC1C#N,4.2728,75.39,-0.2336,0.0341,0.2677,0.159664,33.475,-419.214378,-419.205229,-419.204285,-419.248636,9
86237,OC1CC(O)C(C1)C#C,2.8118,77.47,-0.253,0.0546,0.3076,0.157893,35.574,-422.996026,-422.986512,-422.985567,-423.031173,9
86238,OC1CC(O)C(C1)C#N,5.2145,72.24,-0.2698,0.036,0.3058,0.147736,33.437,-439.104986,-439.095842,-439.094898,-439.139806,9
86239,CC1CC(C)C(C1)C=O,2.94,86.89,-0.2447,-0.0165,0.2282,0.205107,36.61,-388.329511,-388.319623,-388.318679,-388.365056,9
86240,CC1CC(C)C(O1)C=O,3.1904,79.69,-0.2432,-0.0239,0.2193,0.180821,35.247,-424.255033,-424.245366,-424.244422,-424.290095,9
86241,CC1CC(C)N(C1)C=O,4.2333,84.14,-0.235,0.0307,0.2657,0.194737,35.373,-404.401016,-404.391484,-404.39054,-404.435654,9
86242,CC1CC(C=O)C(C)O1,2.511,79.73,-0.245,-0.0221,0.2229,0.1813,34.991,-424.254193,-424.24465,-424.243705,-424.289244,9
86243,CC1CC(O)C(C1)C=O,3.0203,79.25,-0.2468,-0.0157,0.2311,0.181709,35.226,-424.254075,-424.244541,-424.243597,-424.289115,9
86244,CC1CC(O)C(O1)C=O,1.17,71.53,-0.2423,-0.0337,0.2086,0.157464,33.781,-460.176666,-460.167408,-460.166464,-460.211428,9
86245,CC1CC(O)CC1C=O,3.4762,78.26,-0.2366,-0.0149,0.2218,0.181901,35.208,-424.249871,-424.240376,-424.239432,-424.284834,9
86246,CC1CC(O)CN1C=O,3.312,76.35,-0.2373,0.0279,0.2652,0.171357,33.927,-440.324896,-440.315769,-440.314824,-440.359066,9
86247,CC1OC(C)C(O1)C=O,2.4644,72.65,-0.2487,-0.029,0.2197,0.156826,33.474,-460.181208,-460.171813,-460.170868,-460.216417,9
86248,CN1CC(O)CC1C=O,3.9782,76.4,-0.2183,-0.0306,0.1876,0.170477,33.873,-440.288802,-440.279693,-440.278749,-440.322614,9
86249,OC1CC(O)C(C1)C=O,3.8732,71.98,-0.2487,-0.0182,0.2305,0.158128,34.077,-460.176607,-460.167303,-460.166359,-460.211462,9
86250,CC1CC(C)C(C=O)=C1,3.3972,88.29,-0.246,-0.0532,0.1927,0.18194,34.893,-387.131319,-387.121978,-387.121033,-387.165457,9
86251,CC1CC(O)C(C=O)=C1,3.6803,81.16,-0.2542,-0.0657,0.1886,0.158839,33.174,-423.058503,-423.049652,-423.048708,-423.092134,9
86252,CC1CC(O)C=C1C=O,3.2536,80.53,-0.2498,-0.0595,0.1903,0.158351,33.745,-423.05286,-423.043718,-423.042774,-423.086907,9
86253,CC1CN(C)C(C=O)=N1,2.7939,81.13,-0.2193,-0.0654,0.1539,0.158961,33.167,-419.231996,-419.222744,-419.221799,-419.266258,9
86254,CC1CN(C)C=C1C=O,5.6665,90.22,-0.1988,-0.0251,0.1737,0.170735,34.048,-403.180484,-403.171061,-403.170117,-403.214888,9
86255,CC1OC(C)C(C=O)=C1,3.0524,81.4,-0.2464,-0.0645,0.1819,0.157525,33.53,-423.055537,-423.046355,-423.045411,-423.08975,9
86256,CN1CC(O)C(C=O)=C1,5.7241,83.4,-0.2065,-0.0338,0.1727,0.147626,32.299,-439.108378,-439.099352,-439.098408,-439.142678,9
86257,OC1CC(O)C(C=O)=C1,4.2432,73.52,-0.2568,-0.0713,0.1855,0.135167,32.074,-458.979504,-458.970844,-458.9699,-459.012979,9
86258,CC1(C#C)C(O)CC1O,2.8544,77.87,-0.2498,0.0543,0.3041,0.155717,37.773,-422.975166,-422.965002,-422.964058,-423.00964,9
86259,CC1(C#N)C(O)CC1O,5.0264,72.55,-0.2697,0.0346,0.3043,0.145402,35.69,-439.084267,-439.074349,-439.073405,-439.118843,9
86260,CC1CC(C)C1(C)C#C,0.6837,92.1,-0.2484,0.0533,0.3018,0.203364,39.837,-351.126221,-351.115901,-351.114957,-351.160534,9
86261,CC1CC(C)C1(C)C#N,4.1443,86.51,-0.2923,0.0344,0.3268,0.1933,37.636,-367.235662,-367.225728,-367.224784,-367.269779,9
86262,CC1CC(C)C1(N)C#N,3.1419,83.35,-0.2648,0.0306,0.2954,0.18241,37.162,-383.281945,-383.272117,-383.271172,-383.316005,9
86263,CC1CC(C)C1(O)C#C,1.0726,85.32,-0.2513,0.0347,0.286,0.179425,38.7,-387.054239,-387.04404,-387.043096,-387.088651,9
86264,CC1CC(C)C1(O)C#N,3.4379,79.87,-0.285,0.0157,0.3007,0.169236,36.55,-403.161344,-403.151543,-403.150599,-403.195539,9
86265,CC1CC(N)C1(N)C#N,5.7906,79.62,-0.2414,0.0298,0.2713,0.171003,37.13,-399.322888,-399.31285,-399.311906,-399.357447,9
86266,CC1CC(N)C1(O)C#N,5.5538,76.2,-0.2732,0.031,0.3042,0.159074,35.225,-419.210758,-419.201429,-419.200485,-419.244484,9
86267,CC1CC(O)C1(C)C#C,1.8174,84.76,-0.242,0.051,0.293,0.179949,38.549,-387.052171,-387.042148,-387.041204,-387.086228,9
86268,CC1CC(O)C1(C)C#N,4.9222,79.28,-0.2732,0.0317,0.3049,0.169723,36.415,-403.161039,-403.151348,-403.150404,-403.194989,9
86269,CC1CC(O)C1(N)C#N,5.0192,76.03,-0.2549,0.0176,0.2725,0.158394,36.216,-419.202768,-419.193058,-419.192113,-419.236822,9
86270,CC1CC(O)C1(O)C#C,1.3979,78.17,-0.246,0.0231,0.2692,0.156192,37.115,-422.981831,-422.971961,-422.971017,-423.016139,9
86271,CC1CC(O)C1(O)C#N,3.5636,72.69,-0.2736,0.0075,0.2811,0.145906,35.052,-439.087521,-439.077988,-439.077043,-439.121673,9
86272,CC1CN(C)C1(C)C#N,3.3899,83.41,-0.2324,0.0283,0.2607,0.180993,36.959,-383.271023,-383.261021,-383.260077,-383.305283,9
86273,CC1NC(C)C1(N)C#N,2.2875,80.29,-0.237,0.0274,0.2644,0.17058,36.651,-399.322908,-399.313071,-399.312126,-399.357147,9
86274,CC1NC(C)C1(O)C#N,2.7297,76.81,-0.2422,0.0118,0.2539,0.157721,35.902,-419.202473,-419.192775,-419.191831,-419.23658,9
86275,CC1OC(C)C1(C)C#C,1.1031,84.95,-0.2461,0.0451,0.2911,0.179237,38.256,-387.053236,-387.04307,-387.042125,-387.087726,9
86276,CC1OC(C)C1(C)C#N,3.1537,79.62,-0.2636,0.0249,0.2885,0.169025,36.139,-403.161071,-403.151254,-403.15031,-403.195424,9
86277,CC1OC(C)C1(N)C#N,2.4013,76.56,-0.2628,0.0211,0.284,0.157844,35.796,-419.206012,-419.196244,-419.195299,-419.240307,9
86278,CC1OC(C)C1(O)C#C,2.154,78.3,-0.2489,0.0241,0.2729,0.1552,37.154,-422.980084,-422.97002,-422.969076,-423.014703,9
86279,CC1OC(C)C1(O)C#N,2.3494,73.06,-0.2673,0.004,0.2713,0.144953,35.038,-439.085225,-439.075588,-439.074644,-439.119511,9
86280,CN1CC(N)C1(C)C#N,3.9743,80.05,-0.2347,0.0283,0.2631,0.170115,36.58,-399.314969,-399.305017,-399.304072,-399.349272,9
86281,CN1CC(O)C1(C)C#C,1.342,81.6,-0.2236,0.0405,0.2641,0.167918,37.561,-403.087806,-403.077812,-403.076867,-403.122023,9
86282,CN1CC(O)C1(C)C#N,3.4253,76.36,-0.2428,0.0222,0.265,0.157594,35.553,-419.195668,-419.185989,-419.185045,-419.229748,9
86283,NC1(C#N)C(O)CC1O,3.9748,68.9,-0.2731,0.0157,0.2888,0.135762,34.06,-455.135341,-455.126128,-455.125184,-455.169384,9
86284,NC1CC(N)C1(N)C#N,3.5355,76.65,-0.2367,0.0294,0.2661,0.161018,36.117,-415.375257,-415.365643,-415.364699,-415.409435,9
86285,NC1CC(N)C1(O)C#N,4.753,73.07,-0.2397,0.0263,0.266,0.148651,34.491,-435.257819,-435.248774,-435.24783,-435.29122,9
86286,NC1CC(O)C1(N)C#N,3.5724,72.95,-0.2485,0.0205,0.269,0.148513,35.049,-435.255726,-435.246439,-435.245495,-435.289443,9
86287,NC1CC(O)C1(O)C#N,3.2152,69.55,-0.2491,0.0056,0.2547,0.135206,34.536,-455.133556,-455.124121,-455.123176,-455.167879,9
86288,OC1CC(O)C1(O)C#C,1.7997,71.06,-0.2462,0.0104,0.2566,0.132891,35.65,-458.907916,-458.898485,-458.897541,-458.94172,9
86289,OC1CC(O)C1(O)C#N,5.7104,65.23,-0.2744,0.0087,0.2831,0.122689,33.255,-475.012534,-475.003581,-475.002637,-475.046105,9
86290,CC1(C=O)C(O)CC1O,2.6428,72.11,-0.2448,-0.0248,0.22,0.155967,36.34,-460.156217,-460.146146,-460.145202,-460.191344,9
86291,CC1CC(C)C1(C)C=O,2.7531,86.42,-0.2429,-0.02,0.2229,0.203388,38.498,-388.305718,-388.295424,-388.29448,-388.340593,9
86292,CC1CC(C)C1(O)C=O,2.1727,80.13,-0.2602,-0.0382,0.2219,0.179989,36.871,-424.239078,-424.229181,-424.228237,-424.27367,9
86293,CC1CC(O)C1(C)C=O,3.085,79.09,-0.2429,-0.0229,0.2199,0.179718,37.392,-424.231624,-424.221477,-424.220532,-424.266561,9
86294,CC1CC(O)C1(O)C=O,3.3221,71.9,-0.2407,-0.029,0.2117,0.156144,35.851,-460.161705,-460.151865,-460.150921,-460.196461,9
86295,CC1CN(C)C1(C)C=O,1.7634,83.35,-0.2108,-0.0289,0.1819,0.191161,37.82,-404.338626,-404.328304,-404.32736,-404.373586,9
86296,CC1OC(C)C1(C)C=O,2.8045,79.1,-0.2457,-0.0283,0.2174,0.179084,37.049,-424.230566,-424.220299,-424.219355,-424.266333,9
86297,CC1OC(C)C1(O)C=O,0.7188,72.89,-0.2579,-0.0475,0.2104,0.156023,35.159,-460.164915,-460.155259,-460.154315,-460.199779,9
86298,CN1CC(O)C1(C)C=O,1.6132,76.43,-0.2121,-0.0307,0.1814,0.167791,36.486,-440.264535,-440.254494,-440.25355,-440.299236,9
86299,OC1CC(O)C1(O)C=O,0.8038,65.9,-0.2622,-0.0513,0.2109,0.133972,33.353,-496.093067,-496.084282,-496.083338,-496.126381,9
86300,CC1CC(C)C11CCC1,0.1021,92.49,-0.2624,0.0801,0.3425,0.228918,37.629,-352.346666,-352.337056,-352.336112,-352.380675,9
86301,CC1CC(C)C11CCO1,1.4355,85.37,-0.2323,0.0749,0.3072,0.20505,36.05,-388.276087,-388.266609,-388.265665,-388.310357,9
86302,CC1CC(C)C11COC1,1.9912,85.09,-0.2399,0.0683,0.3082,0.205084,35.833,-388.265578,-388.256088,-388.255144,-388.300079,9
86303,CC1CC(O)C11CCC1,1.4578,85.15,-0.2486,0.0669,0.3155,0.205611,36.328,-388.273781,-388.264482,-388.263537,-388.307471,9
86304,CC1CC(O)C11CCO1,2.5296,77.92,-0.229,0.0614,0.2903,0.181886,34.693,-424.201025,-424.191888,-424.190944,-424.234882,9
86305,CC1CC(O)C11COC1,2.4842,77.8,-0.2439,0.0582,0.3021,0.182002,34.438,-424.190904,-424.181799,-424.180855,-424.224801,9
86306,CC1CN(C)C11COC1,1.9354,82.22,-0.2126,0.0728,0.2854,0.19349,34.887,-404.303025,-404.293718,-404.292774,-404.337162,9
86307,CC1OC(C)C11CCC1,1.6277,85.23,-0.238,0.0785,0.3165,0.204937,36.019,-388.275454,-388.266033,-388.265089,-388.309686,9
86308,CC1OC(C)C11CCO1,2.2269,78.23,-0.2434,0.0733,0.3167,0.18101,34.482,-424.202441,-424.193178,-424.192234,-424.236694,9
86309,CC1OC(C)C11COC1,0.3326,77.93,-0.2487,0.0632,0.3119,0.181103,34.211,-424.193613,-424.184372,-424.183428,-424.228048,9
86310,CN1CC(O)C11COC1,2.5336,75.07,-0.2229,0.0663,0.2892,0.170088,33.533,-440.227348,-440.218354,-440.21741,-440.261149,9
86311,OC1CC(O)C11CCC1,1.2588,77.75,-0.2492,0.0574,0.3065,0.182119,35.149,-424.198716,-424.18963,-424.188685,-424.232308,9
86312,OC1CC(O)C11CCO1,2.4406,70.94,-0.2316,0.0544,0.286,0.158209,33.584,-460.125303,-460.116358,-460.115414,-460.159021,9
86313,OC1CC(O)C11COC1,3.5522,70.83,-0.2434,0.0531,0.2965,0.158748,32.685,-460.114777,-460.106179,-460.105234,-460.148164,9
86314,CC(=O)C1C(O)CC1O,1.8938,71.45,-0.2573,-0.0351,0.2222,0.157582,34.697,-460.170699,-460.161336,-460.160392,-460.205875,9
86315,CC1CC(C)C1C(C)=O,2.4048,86.13,-0.2359,-0.0143,0.2216,0.204005,38.027,-388.312529,-388.302268,-388.301324,-388.348174,9
86316,CC1CC(C)C1C(N)=O,3.2777,82.8,-0.2389,0.0283,0.2672,0.193528,37.812,-404.385619,-404.37534,-404.374395,-404.42106,9
86317,CC1CC(C)N1C(C)=O,3.6661,84.16,-0.2318,0.0291,0.2609,0.192392,37.311,-404.38604,-404.375719,-404.374775,-404.421603,9
86318,CC1CC(C)N1C(N)=O,3.5587,80.3,-0.2335,0.0469,0.2805,0.182233,36.654,-420.449469,-420.4396,-420.438656,-420.484305,9
86319,CC1CC([NH3+])C1C([O-])=O,6.1701,74.9,-0.2429,0.0293,0.2722,0.171718,33.998,-440.314791,-440.305799,-440.304855,-440.34874,9
86320,CC1CC(O)C1C(C)=O,3.308,78.62,-0.2465,-0.0257,0.2207,0.181068,36.091,-424.243683,-424.234059,-424.233115,-424.278163,9
86321,CC1CC(O)C1C(N)=O,4.302,75.14,-0.2455,0.0151,0.2606,0.170827,35.675,-440.317423,-440.307944,-440.306999,-440.351754,9
86322,CC1CN(C)C1C(C)=O,2.5929,83.07,-0.2173,-0.0112,0.2061,0.191557,37.3,-404.349048,-404.338699,-404.337754,-404.384967,9
86323,CC1CN(C)C1C(N)=O,3.7763,80.03,-0.2109,0.0306,0.2415,0.181131,37.043,-420.418999,-420.408738,-420.407794,-420.454606,9
86324,CC1C[NH+](C)C1C([O-])=O,4.9093,75.45,-0.2421,0.0141,0.2562,0.170543,34.112,-440.306259,-440.296966,-440.296021,-440.340479,9
86325,CC1[NH2+]C(C)C1C([O-])=O,5.4058,75.55,-0.2544,0.017,0.2715,0.171423,34.063,-440.310662,-440.301688,-440.300743,-440.344063,9
86326,CC1OC(C)C1C(C)=O,3.1238,79.35,-0.2368,-0.0244,0.2124,0.179823,36.464,-424.23875,-424.228703,-424.227759,-424.274345,9
86327,CC1OC(C)C1C(N)=O,4.3508,75.95,-0.2362,0.0173,0.2535,0.169478,36.193,-440.311473,-440.30144,-440.300495,-440.346978,9
86328,CN1CC([NH3+])C1C([O-])=O,5.9706,72.61,-0.2253,0.0214,0.2467,0.159947,33.128,-456.34851,-456.339602,-456.338657,-456.382345,9
86329,CN1CC(O)C1C(C)=O,2.4963,76.55,-0.2229,-0.013,0.2099,0.168228,35.775,-440.274351,-440.26443,-440.263486,-440.309596,9
86330,CN1CC(O)C1C(N)=O,2.4737,72.94,-0.2216,0.0272,0.2488,0.15916,34.478,-456.347159,-456.33795,-456.337006,-456.381249,9
86331,NC(=O)C1C(O)CC1O,1.8594,67.79,-0.2494,0.0149,0.2642,0.148257,33.19,-476.243181,-476.234589,-476.233645,-476.276514,9
86332,[NH3+]C1CC(O)C1C([O-])=O,4.923,67.59,-0.2564,0.0167,0.2731,0.14869,32.159,-476.243243,-476.234831,-476.233887,-476.276548,9
86333,CC1CC(C)C1C1CC1,0.0648,92.79,-0.2584,0.0826,0.3409,0.229007,38.022,-352.340425,-352.330596,-352.329652,-352.374938,9
86334,CC1CC(C)C1C1CO1,1.7802,85.65,-0.2584,0.0769,0.3353,0.204933,36.38,-388.263141,-388.253467,-388.252523,-388.297711,9
86335,CC1CC(O)C1C1CC1,1.6387,85.38,-0.2472,0.0762,0.3234,0.205455,36.868,-388.267019,-388.257393,-388.256449,-388.301424,9
86336,CC1CC(O)C1C1CO1,2.1766,77.74,-0.251,0.0721,0.3232,0.182887,33.983,-424.193235,-424.184508,-424.183563,-424.226465,9
86337,CC1CC(O)C1N1CC1,1.9322,82.34,-0.2357,0.0762,0.3119,0.193987,35.479,-404.305829,-404.296584,-404.29564,-404.339804,9
86338,CC1OC(C)C1C1CC1,1.6579,85.65,-0.2373,0.0862,0.3235,0.204874,36.493,-388.26945,-388.259693,-388.258748,-388.304687,9
86339,CC1OC(C)C1C1CO1,1.6815,78.57,-0.2436,0.08,0.3237,0.18105,34.714,-424.190938,-424.181468,-424.180524,-424.22591,9
86340,CC1OC(C)C1N1CC1,2.4675,82.85,-0.2372,0.0804,0.3176,0.192928,35.474,-404.305366,-404.295815,-404.294871,-404.340166,9
86341,CN1CC(O)C1C1CN1,2.6741,79.45,-0.2247,0.0756,0.3002,0.183248,34.157,-420.342412,-420.333392,-420.332448,-420.376329,9
86342,CN1CC(O)C1C1CO1,1.0314,75.31,-0.2235,0.0693,0.2928,0.169978,33.812,-440.227023,-440.217914,-440.21697,-440.261001,9
86343,OC1CC(O)C1C1CC1,1.6878,77.95,-0.2473,0.0621,0.3094,0.181775,35.786,-424.191856,-424.18234,-424.181396,-424.226727,9
86344,OC1CC(O)C1C1CN1,0.9437,74.39,-0.2457,0.058,0.3037,0.171181,34.45,-440.231852,-440.2228,-440.221856,-440.265719,9
86345,OC1CC(O)C1C1CO1,2.2839,71.75,-0.2472,0.0572,0.3044,0.158657,33.082,-460.114162,-460.105447,-460.104503,-460.147892,9
86346,OC1CC(O)C1N1CC1,1.6821,74.82,-0.2453,0.0684,0.3137,0.170986,33.903,-440.232078,-440.223275,-440.222331,-440.265716,9
86347,CC1CC(C)C1CC#C,0.7336,90.9,-0.2539,0.0591,0.3129,0.204114,38.555,-351.118746,-351.108591,-351.107647,-351.153621,9
86348,CC1CC(C)C1CC#N,4.0949,85.73,-0.2939,0.0396,0.3335,0.193935,36.415,-367.228079,-367.218295,-367.21735,-367.262857,9
86349,CC1CC(C)N1CC#N,4.2987,84.3,-0.2371,0.0252,0.2623,0.181341,35.84,-383.272485,-383.262665,-383.261721,-383.307542,9
86350,CC1CC(O)C1CC#C,1.4183,84.28,-0.2502,0.0517,0.3018,0.180755,37.142,-387.048815,-387.039039,-387.038095,-387.083236,9
86351,CC1CC(O)C1CC#N,4.68,79.24,-0.269,0.0446,0.3135,0.170369,35.161,-403.155457,-403.145956,-403.145012,-403.190015,9
86352,CC1CN(C)C1CC#N,4.2202,83.94,-0.2246,0.0356,0.2602,0.181975,35.515,-383.269158,-383.259428,-383.258484,-383.30397,9
86353,CC1OC(C)C1CC#C,1.1736,84.13,-0.2415,0.052,0.2935,0.179974,37.038,-387.048777,-387.03875,-387.037805,-387.084115,9
86354,CC1OC(C)C1CC#N,3.0808,79.15,-0.2556,0.0324,0.288,0.169784,34.907,-403.157218,-403.147591,-403.146646,-403.192203,9
86355,CN1CC(O)C1CC#C,1.2298,81.76,-0.2221,0.0525,0.2747,0.168789,36.217,-403.085358,-403.075612,-403.074668,-403.120114,9
86356,CN1CC(O)C1CC#N,3.3761,76.66,-0.2355,0.0332,0.2687,0.158588,34.1,-419.19431,-419.184923,-419.183979,-419.228997,9
86357,OC1CC(O)C1CC#C,2.5537,77.24,-0.246,0.0569,0.3029,0.157626,35.384,-422.973414,-422.964132,-422.963188,-423.007594,9
86358,OC1CC(O)C1CC#N,4.0685,72.22,-0.2672,0.0415,0.3087,0.14744,33.238,-439.082989,-439.074081,-439.073137,-439.117098,9
86359,CC1CC(C)C1CC=O,2.7828,86.45,-0.2465,-0.0182,0.2283,0.203845,37.409,-388.298358,-388.288208,-388.287264,-388.333739,9
86360,CC1CC(C)C1NC=O,3.6358,84.09,-0.245,0.0311,0.2761,0.193827,36.524,-404.373417,-404.363464,-404.36252,-404.409107,9
86361,CC1CC(C)C1OC=O,3.8742,80.74,-0.2769,0.0101,0.2871,0.180577,35.607,-424.248998,-424.239082,-424.238137,-424.284819,9
86362,CC1CC(O)C1CC=O,3.5099,79.21,-0.2429,-0.0175,0.2253,0.180525,36.22,-424.224026,-424.214111,-424.213167,-424.259304,9
86363,CC1CC(O)C1NC=O,2.5831,77.21,-0.2444,0.027,0.2715,0.170392,35.125,-440.301177,-440.291559,-440.290615,-440.336553,9
86364,CC1CC(O)C1OC=N,2.6077,77.73,-0.2512,0.0189,0.2701,0.169755,35.034,-440.271967,-440.26235,-440.261405,-440.307129,9
86365,CC1CC(O)C1OC=O,3.4973,73.3,-0.2684,0.0007,0.2691,0.157469,34.078,-460.174816,-460.165376,-460.164432,-460.210219,9
86366,CC1OC(C)C1CC=O,2.438,79.33,-0.2474,-0.0266,0.2208,0.179837,35.802,-424.2262,-424.216149,-424.215205,-424.262568,9
86367,CC1OC(C)C1NC=O,2.588,77.15,-0.2525,0.0219,0.2744,0.169648,35.039,-440.302162,-440.292325,-440.291381,-440.338452,9
86368,CC1OC(C)C1OC=N,3.2421,78.35,-0.253,0.0194,0.2724,0.168721,34.988,-440.271491,-440.261539,-440.260595,-440.309278,9
86369,CC1OC(C)C1OC=O,2.9409,73.65,-0.2593,-0.0003,0.259,0.156646,33.941,-460.174756,-460.165101,-460.164157,-460.210427,9
86370,CN1CC(O)C1CC=O,2.7491,77.45,-0.2315,-0.0247,0.2069,0.168731,34.976,-440.261414,-440.251606,-440.250662,-440.297482,9
86371,OC1CC(O)C1CC=O,4.7043,72.5,-0.2406,-0.0144,0.2261,0.15765,34.157,-460.151113,-460.141838,-460.140894,-460.185882,9
86372,OC1CC(O)C1NC=O,1.6669,69.76,-0.2528,0.0195,0.2723,0.147821,32.781,-476.229942,-476.22118,-476.220236,-476.263908,9
86373,OC1CC(O)C1OC=N,2.1778,70.09,-0.258,0.01,0.268,0.146487,33.595,-476.196816,-476.18762,-476.186676,-476.231547,9
86374,OC1CC(O)C1OC=O,2.3105,65.86,-0.266,-0.0089,0.257,0.134101,32.687,-496.098933,-496.089845,-496.088901,-496.134586,9
86375,CC12CC1C(O)CC2O,2.4882,78.17,-0.2475,0.0709,0.3184,0.182206,35.839,-424.224519,-424.215308,-424.214364,-424.257857,9
86376,CC12NC1C(O)CC2O,2.3051,73.66,-0.2422,0.0659,0.3081,0.171679,34.418,-440.274019,-440.265217,-440.264272,-440.307178,9
86377,CC12OC1C(O)CC2O,1.0755,69.99,-0.2551,0.0708,0.326,0.158474,34.001,-460.157619,-460.148759,-460.147815,-460.190933,9
86378,CC1CC(C)C2(C)CC12,0.2629,92.26,-0.2523,0.0833,0.3355,0.229268,38.224,-352.377488,-352.367842,-352.366897,-352.411057,9
86379,CC1CC(C)C2(C)OC12,1.7716,85.07,-0.2494,0.0853,0.3347,0.205116,36.747,-388.309198,-388.299702,-388.298758,-388.342833,9
86380,CC1CC(C)C2(O)CC12,1.129,84.9,-0.2499,0.0743,0.3242,0.205705,37.075,-388.301024,-388.291691,-388.290746,-388.33426,9
86381,CC1CC(O)C2(C)CC12,1.4091,85.3,-0.2519,0.0747,0.3266,0.205694,37.059,-388.301534,-388.292082,-388.291138,-388.335026,9
86382,CC1CC(O)C2(C)CN12,2.0159,81.74,-0.2259,0.0682,0.2941,0.193966,36.226,-404.340336,-404.33105,-404.330106,-404.373668,9
86383,CC1CC(O)C2(C)NC12,2.2168,81.41,-0.2331,0.0724,0.3055,0.194926,35.839,-404.349059,-404.339924,-404.33898,-404.382362,9
86384,CC1CC(O)C2(C)OC12,1.7748,77.62,-0.2484,0.0811,0.3295,0.181838,35.343,-424.234183,-424.225008,-424.224064,-424.267657,9
86385,CC1CC(O)C2(O)CC12,1.6278,77.85,-0.2468,0.0704,0.3172,0.182282,35.782,-424.225434,-424.216374,-424.215429,-424.258498,9
86386,CC1CC(O)C2CC12C,1.4798,85.02,-0.2511,0.0773,0.3285,0.205771,37.01,-388.300805,-388.29139,-388.290446,-388.334254,9
86387,CC1CC(O)C2CC12O,1.7699,77.75,-0.2505,0.0719,0.3224,0.182159,35.883,-424.224395,-424.215271,-424.214327,-424.257543,9
86388,CC1CC(O)C2NC12C,2.4429,81.07,-0.2321,0.0698,0.3019,0.194883,35.88,-404.348099,-404.338956,-404.338012,-404.381422,9
86389,CC1CC(O)C2OC12C,2.0619,77.29,-0.2475,0.0797,0.3271,0.181827,35.353,-424.233041,-424.223881,-424.222937,-424.266497,9
86390,CC1OC(C)C2(C)CC12,1.358,85.72,-0.2459,0.0882,0.3341,0.205136,36.718,-388.305995,-388.296583,-388.295639,-388.339388,9
86391,CC1OC(C)C2(C)NC12,2.7069,82.55,-0.233,0.0731,0.3061,0.193736,35.88,-404.347324,-404.338058,-404.337114,-404.380674,9
86392,CC1OC(C)C2(C)OC12,2.0948,78.66,-0.249,0.0877,0.3368,0.180816,35.252,-424.232959,-424.223703,-424.222758,-424.26644,9
86393,CC1OC(C)C2(O)CC12,1.1714,78.39,-0.2493,0.0711,0.3204,0.18146,35.629,-424.227777,-424.21864,-424.217696,-424.260905,9
86394,OC1CC(O)C2(O)CC12,2.6954,70.81,-0.2495,0.0672,0.3167,0.158698,34.61,-460.148445,-460.139592,-460.138648,-460.181407,9
86395,CC1CC(C)C2(CC2)C1,0.2575,92.61,-0.2572,0.084,0.3412,0.229703,37.518,-352.37001,-352.360547,-352.359603,-352.404403,9
86396,CC1CC(C)C2(CC2)O1,1.4862,86.04,-0.2185,0.0869,0.3054,0.205354,36.262,-388.296346,-388.287046,-388.286102,-388.330781,9
86397,CC1CC(C)C2(CO2)C1,1.8167,85.29,-0.2547,0.0745,0.3293,0.205551,36.023,-388.298262,-388.288971,-388.288027,-388.332339,9
86398,CC1CC(O)C2(CC2)C1,1.5153,85.73,-0.2483,0.0711,0.3193,0.206156,36.382,-388.295207,-388.285903,-388.284958,-388.329528,9
86399,CC1CC(O)C2(CC2)O1,2.5105,78.94,-0.2222,0.0677,0.29,0.181888,34.932,-424.219633,-424.21066,-424.209716,-424.253269,9
86400,CC1CC(O)C2(CN2)C1,1.625,81.8,-0.2374,0.0674,0.3048,0.195288,35.206,-404.34018,-404.331188,-404.330244,-404.373999,9
86401,CC1CC(O)C2(CO2)C1,2.1889,78.01,-0.2549,0.0697,0.3246,0.182701,34.263,-424.225942,-424.217206,-424.216262,-424.259299,9
86402,CC1CC(O)CC11CC1,1.4767,85.16,-0.2568,0.0741,0.3309,0.206325,36.278,-388.293322,-388.284146,-388.283202,-388.327331,9
86403,CC1CC(O)CC11CO1,1.6619,77.53,-0.2544,0.0693,0.3236,0.182327,34.553,-424.221005,-424.212104,-424.21116,-424.254917,9
86404,CC1CC2(CC2)C(C)O1,1.2838,86.03,-0.2402,0.0893,0.3295,0.205444,36.13,-388.297505,-388.288158,-388.287214,-388.332089,9
86405,CC1CC2(CN2)C(C)O1,2.2492,82.41,-0.2384,0.0778,0.3162,0.194203,35.243,-404.339894,-404.33069,-404.329746,-404.374182,9
86406,CC1CC2(CO2)C(C)O1,1.9969,78.17,-0.2411,0.0799,0.321,0.181527,34.463,-424.222199,-424.213123,-424.212178,-424.256392,9
86407,CC1OC(C)C2(CC2)O1,0.9091,79.07,-0.2448,0.0883,0.3331,0.181291,34.69,-424.22702,-424.217952,-424.217008,-424.260942,9
86408,OC1CC(O)C2(CC2)C1,2.5357,78.38,-0.2456,0.0661,0.3117,0.182554,35.226,-424.218162,-424.209044,-424.2081,-424.25317,9
86409,OC1CC(O)C2(CN2)C1,2.961,74.43,-0.238,0.058,0.296,0.172605,33.068,-440.26818,-440.259954,-440.25901,-440.300773,9
86410,OC1CC(O)C2(CO2)C1,1.9662,70.74,-0.2527,0.0606,0.3133,0.159109,33.08,-460.148573,-460.140079,-460.139135,-460.18178,9
86411,CC1CC(C)C2CC1C2,0.0831,91.76,-0.2742,0.0823,0.3565,0.231785,35.467,-352.368776,-352.360185,-352.359241,-352.401266,9
86412,CC1CC(C)C2CC1O2,1.6494,83.85,-0.235,0.0766,0.3116,0.207646,34.131,-388.293749,-388.285272,-388.284328,-388.326295,9
86413,CC1CC(O)C2CC1C2,1.5917,84.19,-0.254,0.0723,0.3263,0.20823,34.334,-388.294077,-388.285701,-388.284757,-388.32646,9
86414,CC1CC(O)C2CC1O2,2.4839,76.49,-0.241,0.0711,0.3121,0.184673,32.404,-424.22214,-424.214176,-424.213232,-424.254216,9
86415,CC1OC(C)C2CC1C2,1.107,85.43,-0.2434,0.0852,0.3286,0.207179,34.189,-388.29581,-388.287375,-388.28643,-388.328282,9
86416,CC1OC(C)C2CC1O2,1.247,77.62,-0.236,0.0813,0.3173,0.183153,32.843,-424.218097,-424.20983,-424.208886,-424.250525,9
86417,OC1CC(O)C2CC1C2,1.6771,76.7,-0.2557,0.0608,0.3165,0.184716,33.171,-424.218569,-424.210414,-424.20947,-424.250825,9
86418,OC1CC(O)C2CC1O2,2.7007,69.3,-0.2496,0.0551,0.3048,0.161408,30.994,-460.148364,-460.140779,-460.139835,-460.180072,9
86419,CC1CC(C)C2CCC12,0.2271,91.52,-0.2746,0.0764,0.351,0.231031,36.084,-352.372025,-352.363011,-352.362066,-352.40535,9
86420,CC1CC(C)C2OCC12,1.7602,84.61,-0.2411,0.0774,0.3185,0.207238,34.335,-388.299238,-388.290508,-388.289564,-388.332203,9
86421,CC1CC(O)C2CCC12,1.4156,84.25,-0.2541,0.0719,0.326,0.207416,34.918,-388.296687,-388.287896,-388.286952,-388.329793,9
86422,CC1CC(O)C2COC12,0.5177,77.11,-0.2486,0.0638,0.3124,0.183635,33.177,-424.223158,-424.214642,-424.213698,-424.256015,9
86423,CC1CC(O)C2OCC12,2.772,76.85,-0.2446,0.0654,0.31,0.184204,32.674,-424.224914,-424.216657,-424.215713,-424.25749,9
86424,CC1OC(C)C2CCC12,1.219,85.06,-0.2454,0.0781,0.3235,0.206739,34.626,-388.300775,-388.291861,-388.290917,-388.334719,9
86425,CC1OC(C)C2OCC12,2.0183,78.11,-0.244,0.078,0.3219,0.183098,32.795,-424.225682,-424.217182,-424.216238,-424.258544,9
86426,CN1CC(O)C2OCC12,3.0086,74.07,-0.2105,0.0576,0.2681,0.171761,32.393,-440.248065,-440.239578,-440.238634,-440.281027,9
86427,OC1CC(O)C2CCC12,0.7258,76.72,-0.2502,0.067,0.3172,0.184003,33.679,-424.221162,-424.212658,-424.211714,-424.253994,9
86428,OC1CC(O)C2OCC12,2.3031,69.68,-0.2461,0.063,0.3091,0.160861,31.38,-460.148721,-460.140747,-460.139803,-460.181072,9
86429,CC1=CC(O)CC(O)C1,2.6676,81.49,-0.2388,0.0152,0.254,0.182299,36.163,-424.24538,-424.235992,-424.235048,-424.279106,9
86430,CC1CC(C)=CC(C)O1,1.1472,89.76,-0.2323,0.0278,0.2601,0.204771,37.304,-388.321134,-388.311385,-388.310441,-388.355221,9
86431,CC1CC(C)C=C(C)C1,0.2414,96.39,-0.2257,0.0331,0.2588,0.229115,38.636,-352.396742,-352.386797,-352.385853,-352.430922,9
86432,CC1CC(C)N=C(C)O1,1.813,85.01,-0.2375,0.0326,0.2701,0.193614,36.327,-404.392875,-404.383224,-404.38228,-404.427062,9
86433,CC1CC(O)C=C(C)C1,1.9332,88.71,-0.2333,0.0197,0.253,0.20578,37.387,-388.321442,-388.311788,-388.310844,-388.355373,9
86434,CC1CC(O)CC(C)=C1,1.4202,89.08,-0.2307,0.0286,0.2593,0.205675,37.415,-388.321183,-388.311504,-388.31056,-388.355166,9
86435,CC1CC(C)C=CC=C1,0.5737,95.7,-0.2103,-0.0219,0.1884,0.206972,35.836,-351.178274,-351.169058,-351.168113,-351.213015,9
86436,CC1CC(O)C=CC=C1,1.0552,87.88,-0.216,-0.0249,0.1911,0.183389,34.696,-387.101881,-387.092955,-387.092011,-387.135493,9
86437,CC1OC(C)C=CC=C1,0.8805,88.74,-0.2157,-0.0269,0.1888,0.182385,34.589,-387.10167,-387.092729,-387.091785,-387.135245,9
86438,OC1CC(O)C=CC=C1,2.5516,80.38,-0.2226,-0.0341,0.1885,0.159555,33.656,-423.02343,-423.014608,-423.013663,-423.057574,9
86439,CC1CC(=N)OC(C)O1,2.3528,77.79,-0.2596,0.0194,0.279,0.170684,33.997,-440.318552,-440.309551,-440.308607,-440.352185,9
86440,CC1CC(=O)CC(C)O1,2.0484,80.09,-0.2389,-0.0138,0.2251,0.181733,34.955,-424.2705,-424.261309,-424.260364,-424.304276,9
86441,CC1CC(=O)OC(C)O1,3.7665,72.75,-0.2626,0.0099,0.2725,0.158299,33.178,-460.219605,-460.210679,-460.209735,-460.253361,9
86442,CC1CC(C)CC(=O)C1,3.0013,86.42,-0.2326,-0.0078,0.2248,0.206086,36.271,-388.345515,-388.336118,-388.335174,-388.379414,9
86443,CC1CC(C)NC(=O)C1,3.9353,83.57,-0.2331,0.0345,0.2676,0.195451,35.568,-404.415617,-404.406348,-404.405403,-404.449504,9
86444,CC1CC(C)NC(=O)N1,4.2695,80.34,-0.2334,0.0583,0.2918,0.184254,35.269,-420.477489,-420.468235,-420.46729,-420.511399,9
86445,CC1CC(C)OC(=N)C1,3.2656,84.71,-0.252,0.0264,0.2784,0.194709,35.514,-404.388252,-404.378969,-404.378025,-404.422125,9
86446,CC1CC(C)OC(=N)O1,4.8694,78.23,-0.2399,0.0483,0.2882,0.17065,34.004,-440.318524,-440.309428,-440.308484,-440.352643,9
86447,CC1CC(C)OC(=O)C1,4.4791,79.58,-0.2547,0.0169,0.2716,0.18242,34.673,-424.289462,-424.280273,-424.279328,-424.323437,9
86448,CC1CC(C)OC(=O)N1,5.2686,76.62,-0.2479,0.0554,0.3033,0.171594,34.048,-440.353798,-440.34474,-440.343796,-440.387703,9
86449,CC1CC(C)OC(=O)O1,5.7884,73.04,-0.2739,0.044,0.3179,0.158677,32.913,-460.227421,-460.218503,-460.217559,-460.261437,9
86450,CC1CC(O)CC(=N)O1,2.1211,77.44,-0.2568,0.0206,0.2774,0.17133,34.229,-440.312152,-440.303181,-440.302237,-440.345737,9
86451,CC1CC(O)CC(=O)C1,1.6643,79.24,-0.2377,-0.0142,0.2235,0.182567,35.055,-424.269798,-424.260661,-424.259717,-424.303515,9
86452,CC1CC(O)CC(=O)N1,2.8498,76.34,-0.2372,0.0294,0.2666,0.171909,34.382,-440.33957,-440.330553,-440.329608,-440.373248,9
86453,CC1CC(O)CC(=O)O1,3.4064,72.44,-0.2578,0.0112,0.269,0.158903,33.455,-460.213097,-460.204175,-460.203231,-460.246842,9
86454,CC1CN(C)CC(=N)O1,3.2973,81.98,-0.2251,0.0257,0.2508,0.183151,34.415,-420.418618,-420.40954,-420.408596,-420.452257,9
86455,CC1CN(C)CC(=O)C1,3.111,83.68,-0.2177,-0.0121,0.2056,0.194188,35.312,-404.37512,-404.365835,-404.364891,-404.408961,9
86456,CC1CN(C)CC(=O)N1,3.9491,80.9,-0.2216,0.0338,0.2553,0.183757,34.559,-420.446252,-420.43716,-420.436216,-420.479887,9
86457,CC1CN(C)CC(=O)O1,4.4757,76.89,-0.2313,0.0155,0.2468,0.170768,33.608,-440.320258,-440.311256,-440.310312,-440.353972,9
86458,CN1CC(O)CC(=O)C1,1.799,76.42,-0.2221,-0.0178,0.2043,0.170637,34.168,-440.298551,-440.289497,-440.288553,-440.332224,9
86459,OC1CC(O)CC(=O)C1,0.5267,72.04,-0.2416,-0.0208,0.2208,0.159015,33.874,-460.193055,-460.184177,-460.183233,-460.22655,9
86460,CC1CC(C)CC(C)C1,0.1698,96.55,-0.2864,0.0834,0.3698,0.253021,39.968,-353.601497,-353.59138,-353.590436,-353.635643,9
86461,CC1CC(C)CC(O)C1,1.4601,89.21,-0.2571,0.0781,0.3352,0.229582,38.755,-389.526178,-389.516329,-389.515385,-389.560102,9
86462,CC1CC(C)OC(C)C1,1.0939,90.12,-0.2413,0.0872,0.3284,0.22879,38.628,-389.527176,-389.517252,-389.516308,-389.56122,9
86463,CC1CC(C)OC(C)O1,1.5293,83.16,-0.2535,0.0925,0.3461,0.204922,37.026,-425.458198,-425.448582,-425.447638,-425.491998,9
86464,CC1CC(O)CC(C)O1,1.6427,82.84,-0.2464,0.0793,0.3256,0.205317,37.421,-425.451335,-425.441669,-425.440725,-425.485178,9
86465,CC1CC(O)CC(O)C1,1.8879,81.92,-0.2526,0.0721,0.3247,0.206011,37.615,-425.450054,-425.440419,-425.439475,-425.483837,9
86466,OC1CC(O)CC(O)C1,1.9842,74.65,-0.2633,0.0708,0.3341,0.182626,36.324,-461.373852,-461.364519,-461.363575,-461.407374,9
86467,CC1CC(C1)(C#C)C#C,1.0336,88.35,-0.2526,0.0333,0.2859,0.156247,36.556,-348.677644,-348.668082,-348.667138,-348.711692,9
86468,CC1CC(C1)(C#C)C#N,4.2993,82.92,-0.2774,0.0132,0.2906,0.145983,34.424,-364.784992,-364.775767,-364.774822,-364.818992,9
86469,CC1CC(C1)(C#N)C#N,5.0718,77.71,-0.3237,-0.0088,0.3149,0.135744,32.341,-380.889028,-380.88018,-380.879236,-380.922772,9
86470,CC1CC(N1)(C#C)C#N,3.0971,79.41,-0.2547,-0.0049,0.2498,0.134526,33.778,-380.823283,-380.814215,-380.813271,-380.856937,9
86471,CC1CC(N1)(C#N)C#N,4.9361,73.96,-0.2748,-0.0272,0.2477,0.124128,31.809,-396.926351,-396.917609,-396.916665,-396.959877,9
86472,CC1CC(O1)(C#C)C#C,1.8191,81.4,-0.2575,-0.0004,0.2571,0.132005,34.92,-384.599768,-384.590399,-384.589454,-384.634196,9
86473,CC1CC(O1)(C#C)C#N,4.3657,76.04,-0.2814,-0.0215,0.2599,0.121654,32.87,-400.704564,-400.695528,-400.694584,-400.738857,9
86474,CC1CC(O1)(C#N)C#N,5.2743,70.73,-0.3073,-0.0443,0.263,0.111215,30.929,-416.805769,-416.797068,-416.796124,-416.839819,9
86475,CN1CC(C1)(C#C)C#C,1.0177,85.72,-0.2212,0.0286,0.2498,0.144482,35.45,-364.709427,-364.699987,-364.699043,-364.743387,9
86476,CN1CC(C1)(C#C)C#N,4.5566,80.43,-0.2373,0.0087,0.246,0.134316,33.28,-380.816015,-380.806954,-380.80601,-380.849782,9
86477,CN1CC(C1)(C#N)C#N,4.934,75.28,-0.2539,-0.0141,0.2399,0.123953,31.276,-396.919013,-396.910284,-396.90934,-396.952636,9
86478,C#CC1(CC(C1)O)C#C,0.992,80.71,-0.2577,0.0211,0.2788,0.132848,35.087,-384.600891,-384.591758,-384.590814,-384.634366,9
86479,OC1CC(C1)(C#C)C#N,2.6997,75.41,-0.2781,0.0073,0.2854,0.122539,33.123,-400.708418,-400.699554,-400.69861,-400.74202,9
86480,C1C(CC1(C#N)C#N)O,3.912,70.37,-0.2988,-0.015,0.2838,0.112157,31.102,-416.811647,-416.803126,-416.802181,-416.845094,9
86481,CC1CC(C1)(C=O)C#C,2.141,83.09,-0.2501,-0.0295,0.2206,0.156275,35.326,-385.860856,-385.851301,-385.850357,-385.895411,9
86482,CC1CC(C1)(C=O)C#N,5.8562,77.46,-0.2717,-0.0424,0.2292,0.14614,33.181,-401.96405,-401.954892,-401.953948,-401.998281,9
86483,CC1CC(N1)(C=O)C#N,3.2152,73.95,-0.255,-0.0505,0.2046,0.134589,32.597,-418.005382,-417.996282,-417.995338,-418.039772,9
86484,CC1CC(O1)(C=O)C#C,2.0526,76.12,-0.2475,-0.0411,0.2064,0.132104,33.779,-421.782947,-421.773586,-421.772642,-421.817664,9
86485,CC1CC(O1)(C=O)C#N,3.3599,70.52,-0.2704,-0.0635,0.2069,0.121749,31.78,-437.885843,-437.876819,-437.875875,-437.92042,9
86486,CN1CC(C1)(C=O)C#C,1.4997,80.37,-0.223,-0.0368,0.1862,0.144531,34.22,-401.891292,-401.881783,-401.880839,-401.926183,9
86487,CN1CC(C1)(C=O)C#N,2.8884,74.73,-0.2392,-0.0594,0.1799,0.13425,32.151,-417.996823,-417.987639,-417.986695,-418.031795,9
86488,OC1CC(C1)(C=O)C#C,2.9576,75.5,-0.2564,-0.0352,0.2212,0.132738,34.116,-421.784657,-421.775401,-421.774457,-421.818971,9
86489,OC1CC(C1)(C=O)C#N,4.2483,70.13,-0.2784,-0.0476,0.2308,0.122487,31.993,-437.887457,-437.878596,-437.877652,-437.921442,9
86490,CC1CC(C1)(C=O)C=O,3.4435,76.51,-0.251,-0.0374,0.2137,0.156319,33.985,-423.037039,-423.027446,-423.026502,-423.072691,9
86491,CC1CC(N1)(C=O)C=O,2.2334,73.57,-0.2384,-0.0553,0.1831,0.145176,33.24,-439.082979,-439.07364,-439.072696,-439.11771,9
86492,CC1CC(O1)(C=O)C=O,3.4185,69.55,-0.2493,-0.0506,0.1988,0.132053,32.672,-458.96071,-458.951319,-458.950375,-458.995854,9
86493,CN1CC(C1)(C=O)C=O,2.9481,74.05,-0.235,-0.0398,0.1952,0.144755,32.944,-439.069896,-439.060405,-439.059461,-439.105492,9
86494,C1C(CC1(C=O)C=O)O,2.2534,69.46,-0.26,-0.0548,0.2052,0.133517,32.028,-458.964839,-458.956003,-458.955059,-458.999074,9
86495,CC1CC(O1)=NC1CC1,2.3868,83.19,-0.2274,0.0251,0.2525,0.170529,33.319,-403.134527,-403.125618,-403.124674,-403.16882,9
86496,CC1CC(O1)=NCC#C,3.1124,81.83,-0.2459,0.0223,0.2682,0.145428,33.851,-401.912307,-401.902931,-401.901987,-401.947992,9
86497,CC1CC(O1)=NCC#N,6.0614,76.65,-0.2723,0.0044,0.2767,0.13523,31.684,-418.02095,-418.011972,-418.011028,-418.056612,9
86498,CC1CC(O1)=NCC=O,5.0814,77.22,-0.2404,-0.0165,0.2239,0.144952,32.867,-439.094755,-439.085296,-439.084352,-439.130919,9
86499,CC1CC(C1)C#CC#C,1.5491,101.17,-0.2363,-0.0105,0.2258,0.157711,35.191,-348.698035,-348.688589,-348.687644,-348.732605,9
86500,CC1CC(C1)C#CC#N,5.8094,93.45,-0.276,-0.0371,0.239,0.147607,32.824,-364.799362,-364.790303,-364.789359,-364.833939,9
86501,CC1CC(O1)C#CC#C,1.9373,92.96,-0.244,-0.0258,0.2181,0.133612,33.542,-384.620506,-384.611244,-384.6103,-384.655487,9
86502,CC1CC(O1)C#CC#N,5.4795,85.17,-0.2749,-0.0526,0.2223,0.123506,31.225,-400.720063,-400.71121,-400.710266,-400.754801,9
86503,CN1CC(C1)C#CC#C,0.9013,97.86,-0.2218,-0.0152,0.2067,0.146009,34.102,-364.732375,-364.723087,-364.722143,-364.766878,9
86504,CN1CC(C1)C#CC#N,4.971,90.38,-0.2362,-0.0422,0.194,0.135912,31.771,-380.833017,-380.824125,-380.823181,-380.867395,9
86505,OC1CC(C1)C#CC#C,1.8063,92.22,-0.2394,-0.0124,0.2269,0.134266,33.864,-384.622326,-384.613245,-384.612301,-384.656668,9
86506,OC1CC(C1)C#CC#N,4.8844,84.97,-0.2724,-0.0374,0.235,0.123942,31.664,-400.723492,-400.714696,-400.713751,-400.757922,9
86507,CC1CC(C1)C#CC=O,4.137,90.26,-0.2606,-0.0567,0.2039,0.157548,33.905,-385.864118,-385.854367,-385.853423,-385.901534,9
86508,CC1CC(O1)C#CC=O,3.5879,82.43,-0.2661,-0.064,0.2021,0.133444,32.323,-421.786655,-421.777159,-421.776214,-421.822987,9
86509,CN1CC(C1)C#CC=O,3.4294,87.34,-0.2291,-0.0604,0.1688,0.145875,32.835,-401.898181,-401.888624,-401.88768,-401.934955,9
86510,OC1CC(C1)C#CC=O,2.9846,81.9,-0.2623,-0.0586,0.2038,0.134062,32.702,-421.788609,-421.779183,-421.778239,-421.824804,9
86511,CC1CC(C1)C(=O)C#C,2.6829,83.6,-0.2602,-0.0551,0.2052,0.157037,34.54,-385.863797,-385.854333,-385.853389,-385.898933,9
86512,CC1CC(C1)C(=O)C#N,3.9322,78.26,-0.2909,-0.0828,0.2081,0.146429,32.761,-401.964798,-401.955623,-401.954679,-401.999785,9
86513,CC1CC(N1)C(=O)C#N,5.0106,74.19,-0.2514,-0.0832,0.1681,0.13525,32.118,-418.005004,-417.995958,-417.995014,-418.039727,9
86514,CC1CC(O1)C(=O)C#C,3.8768,76.49,-0.2497,-0.0605,0.1892,0.132939,32.961,-421.785846,-421.776544,-421.7756,-421.821179,9
86515,CC1CC(O1)C(=O)C#N,3.9901,71.27,-0.2728,-0.0889,0.1839,0.122235,31.246,-437.885761,-437.876736,-437.875792,-437.92092,9
86516,CC1CN(C1)C(=N)C#N,3.7347,81.48,-0.2386,-0.0401,0.1985,0.147824,32.634,-398.13199,-398.122782,-398.121838,-398.166899,9
86517,CC1CN(C1)C(=O)C#C,4.3268,81.77,-0.2418,-0.0227,0.2192,0.145961,33.594,-401.928938,-401.919418,-401.918474,-401.964597,9
86518,CC1CN(C1)C(=O)C#N,5.8142,76.46,-0.2658,-0.0468,0.219,0.135508,31.76,-418.031655,-418.022463,-418.021519,-418.066988,9
86519,CN1CC(C1)C(=O)C#C,2.2796,81.15,-0.2195,-0.0605,0.1589,0.145403,33.466,-401.896588,-401.887238,-401.886294,-401.931837,9
86520,CN1CC(C1)C(=O)C#N,3.3422,76.02,-0.2341,-0.0889,0.1452,0.134781,31.702,-417.996733,-417.98767,-417.986726,-418.031796,9
86521,OC1CC(C1)C(=O)C#C,3.72,76.04,-0.2644,-0.0602,0.2042,0.133655,33.261,-421.78798,-421.778869,-421.777925,-421.822739,9
86522,OC1CC(C1)C(=O)C#N,3.6131,70.86,-0.2772,-0.0863,0.1909,0.122905,31.567,-437.888675,-437.87977,-437.878826,-437.923416,9
86523,OC1CN(C1)C(=N)C#N,3.8578,74.39,-0.2426,-0.0423,0.2003,0.124171,31.444,-434.053926,-434.045006,-434.044062,-434.088523,9
86524,C#CC(=O)N1CC(C1)O,4.0056,74.73,-0.245,-0.0246,0.2204,0.122239,32.441,-437.851041,-437.841764,-437.84082,-437.886732,9
86525,C1C(CN1C(=O)C#N)O,6.1432,69.49,-0.269,-0.0488,0.2202,0.111791,30.604,-453.953349,-453.944426,-453.943481,-453.98843,9
86526,CC1CC(C1)C(=O)C=O,1.3844,77.2,-0.2475,-0.0925,0.155,0.157091,33.51,-423.039548,-423.030128,-423.029184,-423.075014,9
86527,CC1CC(O1)C(=O)C=O,2.0342,70.07,-0.2428,-0.0988,0.144,0.13295,31.976,-458.960701,-458.951461,-458.950517,-458.996196,9
86528,CC1CN(C1)C(=N)C=O,4.1668,80.55,-0.2288,-0.0676,0.1612,0.158557,33.219,-419.203733,-419.194407,-419.193463,-419.238678,9
86529,CC1CN(C1)C(=O)C=O,3.2157,75.71,-0.2429,-0.07,0.1729,0.146195,32.497,-439.107325,-439.097979,-439.097035,-439.14254,9
86530,CN1CC(C1)C(=O)C=O,0.8535,74.93,-0.2231,-0.0978,0.1253,0.145463,32.422,-439.072349,-439.063051,-439.062106,-439.107946,9
86531,OC1CC(C1)C(=O)C=O,1.3388,69.92,-0.251,-0.0962,0.1548,0.13371,32.279,-458.963715,-458.954593,-458.953649,-458.998847,9
86532,OC1CN(C1)C(=N)C=O,2.5404,73.02,-0.2385,-0.0733,0.1652,0.134953,31.979,-455.126491,-455.117506,-455.116562,-455.161056,9
86533,C1C(CN1C(=O)C=O)O,3.4597,68.62,-0.2449,-0.0716,0.1734,0.122481,31.351,-475.029347,-475.020261,-475.019317,-475.064334,9
86534,CC(C)(C)C1CC(O)C1,1.3469,88.85,-0.2526,0.076,0.3287,0.226825,41.025,-389.489617,-389.478968,-389.478024,-389.524853,9
86535,CC(C)(O)C1CC(O)C1,2.3645,81.3,-0.2464,0.0635,0.3098,0.204101,38.981,-425.421641,-425.411798,-425.410854,-425.455459,9
86536,CC1CC(C1)C(C)(C)C,0.0322,95.7,-0.2774,0.0736,0.351,0.25048,42.111,-353.562674,-353.551878,-353.550933,-353.597669,9
86537,CC1CC(C1)C(C)(C)O,1.3128,88.84,-0.2583,0.065,0.3233,0.226661,41.059,-389.495263,-389.484584,-389.48364,-389.530327,9
86538,CC1CC(O1)C(C)(C)C,1.4425,88.81,-0.2391,0.0774,0.3165,0.226432,40.615,-389.495332,-389.484621,-389.483677,-389.53063,9
86539,CC1CC(O1)C(C)(C)O,1.0117,81.76,-0.2376,0.0697,0.3073,0.202861,39.43,-425.423343,-425.412859,-425.411915,-425.458644,9
86540,CC1(CC1)C1CC(O)C1,1.3029,86.15,-0.2515,0.0754,0.3269,0.205037,37.136,-388.268188,-388.258594,-388.25765,-388.302785,9
86541,CC1(CO1)C1CC(O)C1,3.467,77.76,-0.2415,0.0754,0.3169,0.181843,34.675,-424.198218,-424.189379,-424.188434,-424.231468,9
86542,CC1CC(C1)C1(C)CC1,0.1261,93.01,-0.2552,0.083,0.3382,0.228758,38.171,-352.341508,-352.331768,-352.330823,-352.375905,9
86543,CC1CC(C1)C1(C)CO1,1.6318,85.52,-0.2594,0.086,0.3454,0.204652,36.574,-388.271028,-388.261447,-388.260503,-388.305385,9
86544,CC1CC(C1)C1(O)CC1,1.2722,86.21,-0.2336,0.0664,0.3,0.204208,37.516,-388.266771,-388.256829,-388.255884,-388.30201,9
86545,CC1CC(O1)C1(C)CC1,1.4719,86.22,-0.2397,0.0842,0.3239,0.204696,36.671,-388.273058,-388.263405,-388.26246,-388.307803,9
86546,CC1CC(O1)C1(C)CN1,2.1167,82.12,-0.2369,0.0771,0.314,0.193681,35.641,-404.317738,-404.308291,-404.307347,-404.352092,9
86547,CC1CC(O1)C1(C)CO1,1.6429,78.55,-0.2418,0.0848,0.3266,0.180785,34.94,-424.200285,-424.190947,-424.190003,-424.234559,9
86548,CC1CC(O1)C1(O)CC1,1.1024,78.59,-0.2412,0.0731,0.3143,0.180988,35.49,-424.197883,-424.188548,-424.187604,-424.232161,9
86549,OC1CC(C1)C1(O)CC1,2.6442,78.71,-0.2374,0.0617,0.2991,0.180699,36.361,-424.191823,-424.18221,-424.181266,-424.226477,9
86550,CC1CC(C1)C1CCC1,0.1143,93.68,-0.2697,0.0814,0.3512,0.229891,36.285,-352.34266,-352.333234,-352.33229,-352.377343,9
86551,CC1CC(C1)C1CCO1,1.5101,85.82,-0.2412,0.084,0.3251,0.206277,34.437,-388.26699,-388.257828,-388.256884,-388.301511,9
86552,CC1CC(C1)C1COC1,2.0514,85.78,-0.2411,0.0745,0.3156,0.206071,34.457,-388.260773,-388.251421,-388.250477,-388.296268,9
86553,CC1CC(O1)C1CCC1,1.5073,86.74,-0.2372,0.0872,0.3243,0.205989,34.696,-388.271671,-388.262405,-388.261461,-388.306705,9
86554,CC1CC(O1)C1CCO1,0.8712,78.48,-0.2338,0.0839,0.3176,0.182587,32.707,-424.197213,-424.188363,-424.187419,-424.231469,9
86555,CC1CC(O1)C1COC1,2.6483,78.85,-0.2414,0.0808,0.3222,0.182345,32.797,-424.189348,-424.180276,-424.179332,-424.224578,9
86556,CC1CN(C1)C1COC1,2.559,83.25,-0.218,0.0734,0.2914,0.194336,33.454,-404.298139,-404.288984,-404.28804,-404.333142,9
86557,OC1CC(C1)C1CCC1,1.4602,85.96,-0.2546,0.0778,0.3324,0.20653,35.041,-388.267524,-388.258432,-388.257488,-388.301827,9
86558,OC1CC(C1)C1CCO1,2.9618,78.12,-0.2461,0.0718,0.318,0.182868,33.201,-424.192017,-424.183231,-424.182287,-424.225998,9
86559,OC1CC(C1)C1COC1,1.2418,78.14,-0.2448,0.0693,0.3141,0.18258,33.281,-424.185421,-424.176364,-424.17542,-424.220611,9
86560,OC1CN(C1)C1COC1,1.5883,75.93,-0.2293,0.0673,0.2966,0.170926,32.098,-440.221695,-440.212908,-440.211964,-440.256436,9
86561,CC(=O)C1CC(O)C1O,3.009,71.43,-0.2565,-0.0297,0.2268,0.158261,33.867,-460.1747,-460.165751,-460.164807,-460.208437,9
86562,CC1C(C[NH+]1C)C([O-])=O,11.7327,76.15,-0.1751,0.0067,0.1817,0.171469,33.959,-440.258389,-440.249205,-440.248261,-440.292999,9
86563,CC1C([NH3+])CC1C([O-])=O,6.6048,74.81,-0.2357,0.0296,0.2654,0.17219,33.758,-440.314951,-440.306168,-440.305223,-440.348148,9
86564,CC1C(O)CC1C(C)=O,3.8855,78.77,-0.2436,-0.0291,0.2145,0.181064,35.965,-424.24338,-424.233759,-424.232814,-424.277915,9
86565,CC1C(O)CC1C(N)=O,5.0973,75.35,-0.2365,0.0142,0.2507,0.171023,35.426,-440.317334,-440.307955,-440.307011,-440.351384,9
86566,CC1C(O)CN1C(C)=O,4.6579,77.39,-0.233,0.0309,0.2639,0.168654,36.133,-440.305421,-440.295145,-440.2942,-440.341471,9
86567,CC1C(O)CN1C(N)=O,4.3517,73.37,-0.2333,0.0488,0.2821,0.158755,35.342,-456.368253,-456.358572,-456.357628,-456.403063,9
86568,CC1CC(C1C)C(C)=O,2.5144,86.54,-0.2375,-0.0085,0.2291,0.203393,38.269,-388.314365,-388.303821,-388.302877,-388.35085,9
86569,CC1CC(C1C)C(N)=O,3.2738,83.01,-0.241,0.0298,0.2709,0.193309,37.867,-404.386469,-404.376077,-404.375133,-404.422589,9
86570,CC1CC(C1[NH3+])C([O-])=O,5.7847,75.38,-0.2488,0.0238,0.2726,0.171639,34.697,-440.313038,-440.303832,-440.302888,-440.347043,9
86571,CC1CC(C1O)C(C)=O,2.605,79.71,-0.2358,-0.0065,0.2293,0.17999,36.989,-424.241421,-424.231224,-424.23028,-424.276989,9
86572,CC1CC(C1O)C(N)=O,3.6593,75.54,-0.2451,0.0291,0.2742,0.169787,36.578,-440.312929,-440.30289,-440.301946,-440.348426,9
86573,CC1CC([NH+]1C)C([O-])=O,5.3035,75.55,-0.2389,0.0166,0.2555,0.170398,34.279,-440.306196,-440.296891,-440.295947,-440.34044,9
86574,CC1CN(C1C)C(C)=O,3.7585,84.18,-0.2308,0.0327,0.2634,0.192573,37.171,-404.381923,-404.371528,-404.370584,-404.417897,9
86575,CC1CN(C1C)C(N)=O,3.8185,80.22,-0.2282,0.0608,0.289,0.182279,36.635,-420.443547,-420.433523,-420.432579,-420.478945,9
86576,CC1[NH2+]C(C1C)C([O-])=O,5.3327,75.14,-0.2457,0.0189,0.2646,0.171002,34.295,-440.313025,-440.303759,-440.302815,-440.347418,9
86577,CC1[NH2+]C(C1N)C([O-])=O,4.6909,72.08,-0.2405,0.0163,0.2568,0.160304,33.878,-456.358448,-456.349335,-456.34839,-456.39258,9
86578,CC1NC(C1O)C(C)=O,1.209,76.32,-0.2314,-0.0198,0.2117,0.168767,36.137,-440.284565,-440.274464,-440.273519,-440.320457,9
86579,CC1[NH2+]C(C1O)C([O-])=O,4.0877,68.37,-0.25,0.0146,0.2646,0.147379,33.08,-476.238265,-476.229222,-476.228278,-476.272571,9
86580,CC1OC(C1C)C(C)=O,2.4512,79.06,-0.2332,-0.0139,0.2193,0.179267,36.753,-424.239711,-424.229355,-424.228411,-424.276688,9
86581,CC1OC(C1C)C(N)=O,2.9135,75.33,-0.2325,0.0332,0.2657,0.169646,35.998,-440.315523,-440.305612,-440.304668,-440.351306,9
86582,CC1OC(C1[NH3+])C([O-])=O,6.3935,68.49,-0.252,0.0144,0.2664,0.146862,33.638,-476.229913,-476.220673,-476.219729,-476.264474,9
86583,CC1OC(C1O)C(C)=O,2.9063,72.45,-0.2385,-0.0197,0.2188,0.155756,35.508,-460.163082,-460.153047,-460.152103,-460.199145,9
86584,CC1OC(C1O)C(N)=O,2.1159,68.59,-0.2388,0.0282,0.267,0.14614,34.748,-476.240438,-476.230825,-476.229881,-476.275511,9
86585,NC(=O)C1CC(O)C1O,4.0927,68.08,-0.2527,0.0104,0.2631,0.148219,33.275,-476.248135,-476.23949,-476.238546,-476.281356,9
86586,[NH3+]C1C(O)CC1C([O-])=O,4.7522,67.39,-0.2555,0.0133,0.2688,0.148433,32.606,-476.242131,-476.233605,-476.232661,-476.275449,9
86587,[NH3+]C1CC(C1O)C([O-])=O,15.0248,70.15,-0.1594,-0.0181,0.1413,0.147836,33.136,-476.166393,-476.157485,-476.156541,-476.200386,9
86588,CC1CC(C2CC2)C1=O,2.5405,84.08,-0.2298,-0.0143,0.2155,0.181459,34.599,-387.091543,-387.082176,-387.081232,-387.126484,9
86589,CC1CC(C2CN2)C1=O,2.6029,80.54,-0.2335,-0.0227,0.2108,0.170355,33.581,-403.130798,-403.121605,-403.120661,-403.165615,9
86590,CC1CC(C2CO2)C1=O,1.5701,76.72,-0.241,-0.0243,0.2168,0.157471,32.857,-423.013073,-423.003947,-423.003003,-423.047993,9
86591,CC1CC(N2CC2)C1=O,1.595,79.88,-0.2134,-0.0234,0.19,0.169894,33.558,-403.124248,-403.115153,-403.114209,-403.158558,9
86592,CC1CN(C2CC2)C1=O,3.3112,81.51,-0.2351,0.0349,0.27,0.170925,33.243,-403.160755,-403.151647,-403.150703,-403.195458,9
86593,CC1NC(C2CC2)C1=O,2.4751,81.03,-0.2368,-0.0219,0.2149,0.170064,33.921,-403.13226,-403.123084,-403.12214,-403.166863,9
86594,CC1NC(C2CN2)C1=O,3.3488,75.7,-0.2361,-0.0352,0.2009,0.159158,32.728,-419.171202,-419.162262,-419.161318,-419.205534,9
86595,CC1NC(C2CO2)C1=O,3.5456,72.59,-0.2438,-0.0259,0.2179,0.146459,31.903,-439.053794,-439.045085,-439.044141,-439.087734,9
86596,CC1OC(C2CC2)C1=O,1.0237,77.35,-0.2463,-0.0291,0.2172,0.157491,32.975,-423.01457,-423.00552,-423.004576,-423.049152,9
86597,CC1OC(C2CN2)C1=O,2.2124,72.55,-0.2453,-0.0368,0.2085,0.14653,31.779,-439.054663,-439.045878,-439.044933,-439.088846,9
86598,CC1OC(C2CO2)C1=O,2.0287,68.95,-0.2542,-0.0328,0.2214,0.133907,30.921,-458.936736,-458.928218,-458.927273,-458.970288,9
86599,CN1CC(C2CC2)C1=O,3.407,82.23,-0.2377,0.0382,0.276,0.170955,33.294,-403.158992,-403.149713,-403.148768,-403.19385,9
86600,CN1CC(C2CN2)C1=O,3.089,78.71,-0.2391,0.0298,0.2689,0.159807,32.304,-419.19851,-419.189391,-419.188447,-419.233283,9
86601,CN1CC(C2CO2)C1=O,2.4415,74.9,-0.2476,0.0287,0.2763,0.146969,31.569,-439.080883,-439.071841,-439.070896,-439.11573,9
86602,CN1CC(N2CC2)C1=O,2.6154,77.85,-0.2197,0.0279,0.2477,0.159402,32.229,-419.191899,-419.18289,-419.181945,-419.226217,9
86603,OC1CC(C2CC2)C1=O,2.3256,76.75,-0.2435,-0.0258,0.2178,0.158014,33.315,-423.013073,-423.004005,-423.00306,-423.04761,9
86604,OC1CC(C2CN2)C1=O,1.9577,73.28,-0.2427,-0.0336,0.2091,0.14675,32.392,-439.052008,-439.043028,-439.042084,-439.086587,9
86605,OC1CC(C2CO2)C1=O,0.7201,69.51,-0.2529,-0.0352,0.2177,0.133879,31.663,-458.934138,-458.92522,-458.924276,-458.968822,9
86606,OC1CC(N2CC2)C1=O,3.8006,73.74,-0.2285,-0.0344,0.1941,0.146755,31.772,-439.041609,-439.033098,-439.032153,-439.075199,9
86607,OC1CN(C2CC2)C1=O,2.5137,74.15,-0.2396,0.0209,0.2605,0.147234,32.071,-439.080612,-439.071668,-439.070724,-439.115349,9
86608,CC1C(O)CC1C1CC1,1.2452,86.03,-0.25,0.073,0.323,0.205417,36.873,-388.266256,-388.256611,-388.255667,-388.300767,9
86609,CC1C(O)CC1C1CO1,3.2789,77.86,-0.2415,0.0712,0.3127,0.18247,34.159,-424.193473,-424.184668,-424.183724,-424.226666,9
86610,CC1C(O)CC1N1CC1,2.8582,82.94,-0.2387,0.0756,0.3144,0.194313,35.032,-404.305572,-404.296554,-404.29561,-404.339098,9
86611,CC1CC(C1C)N1CC1,1.0389,89.8,-0.2209,0.0853,0.3062,0.217087,37.13,-368.375698,-368.365981,-368.365036,-368.410208,9
86612,CC1CC(C1O)N1CC1,0.6371,83.33,-0.2276,0.0688,0.2964,0.19334,35.976,-404.304443,-404.294873,-404.293929,-404.339031,9
86613,CC1CC(C2CC2)C1C,0.0822,93.3,-0.2598,0.0808,0.3406,0.228997,38.016,-352.34066,-352.33084,-352.329895,-352.375276,9
86614,CC1CC(C2CC2)C1O,1.5272,85.39,-0.2452,0.0687,0.3139,0.205518,36.818,-388.266117,-388.256421,-388.255477,-388.300751,9
86615,CC1CC(C2CO2)C1C,1.6566,85.3,-0.2621,0.0782,0.3403,0.205194,36.147,-388.264042,-388.254543,-388.253599,-388.298302,9
86616,CC1CC(C2CO2)C1O,2.3165,77.42,-0.2498,0.0704,0.3202,0.182186,34.541,-424.191931,-424.182829,-424.181885,-424.226044,9
86617,CC1OC(C2CC2)C1C,1.5946,86.31,-0.2371,0.0833,0.3204,0.2051,36.38,-388.269444,-388.259769,-388.258825,-388.304636,9
86618,CC1OC(C2CC2)C1O,0.5005,79.23,-0.2469,0.0531,0.3,0.181338,35.253,-424.194798,-424.185232,-424.184288,-424.23043,9
86619,CC1OC(C2CN2)C1C,2.0986,81.45,-0.2391,0.0768,0.3158,0.194443,35.095,-404.311281,-404.30195,-404.301006,-404.345618,9
86620,CC1OC(C2CN2)C1O,1.4532,74.39,-0.2521,0.0687,0.3207,0.171222,33.562,-440.238584,-440.229678,-440.228734,-440.272302,9
86621,CC1OC(C2CO2)C1C,1.5154,77.94,-0.2456,0.078,0.3237,0.181501,34.411,-424.192853,-424.183683,-424.182739,-424.226647,9
86622,CC1OC(C2CO2)C1O,1.399,70.76,-0.2558,0.0677,0.3235,0.158624,32.59,-460.122002,-460.113374,-460.11243,-460.155352,9
86623,OC1CC(C1O)N1CC1,1.5653,75.83,-0.2353,0.0568,0.2921,0.170264,34.183,-440.229719,-440.220613,-440.219669,-440.264071,9
86624,OC1CC(C2CC2)C1O,0.9851,78.92,-0.2463,0.0566,0.3029,0.182163,35.239,-424.195013,-424.185695,-424.184751,-424.229502,9
86625,OC1CC(C2CN2)C1O,2.1068,73.7,-0.2437,0.062,0.3056,0.172498,33.158,-440.237425,-440.228991,-440.228047,-440.270166,9
86626,OC1CC(C2CO2)C1O,3.2704,70.4,-0.2499,0.0686,0.3185,0.159641,32.121,-460.123681,-460.115497,-460.114553,-460.156269,9
86627,CC1CC(C=O)=CC1=O,0.4814,78.93,-0.2519,-0.099,0.1529,0.135065,31.087,-421.881287,-421.872664,-421.87172,-421.915308,9
86628,OC1CC(C=O)=CC1=O,1.6855,71.88,-0.2617,-0.1083,0.1534,0.111649,29.609,-457.802871,-457.794682,-457.793738,-457.836192,9
86629,CC1C=C(CC1O)C=O,3.0758,80.89,-0.2528,-0.0605,0.1923,0.158315,33.629,-423.055253,-423.046223,-423.045279,-423.089072,9
86630,CC1CC(C=O)=CC1C,3.4976,87.8,-0.2462,-0.0529,0.1933,0.182075,34.849,-387.128951,-387.119662,-387.118717,-387.162962,9
86631,CC1CC(C=O)=CC1O,3.5299,80.68,-0.2507,-0.0617,0.189,0.158277,33.786,-423.052386,-423.043196,-423.042252,-423.086438,9
86632,CC1NC(C=O)=NC1C,2.7307,79.08,-0.2314,-0.0669,0.1645,0.159261,33.403,-419.239878,-419.230898,-419.229953,-419.273555,9
86633,CC1OC(C=O)=NC1C,3.5062,75.38,-0.2607,-0.0706,0.1901,0.146582,32.369,-439.116311,-439.107323,-439.106379,-439.150736,9
86634,OC1CC(C=O)=CC1O,2.1072,72.92,-0.2515,-0.0604,0.1911,0.135046,32.169,-458.980971,-458.97225,-458.971306,-459.014533,9
86635,CC1CC(=O)[C-]([NH2+]1)C=O,10.9883,79.79,-0.1973,-0.0044,0.193,0.147856,32.13,-439.080688,-439.071916,-439.070972,-439.11444,9
86636,CC1CC(=O)C(O1)C=O,2.1228,69.93,-0.2449,-0.0517,0.1932,0.133655,31.454,-458.996233,-458.987531,-458.986587,-459.030123,9
86637,CC1CC(C=O)C(=N)O1,2.3597,73.31,-0.2602,-0.0349,0.2253,0.147531,31.591,-439.125329,-439.116682,-439.115738,-439.159244,9
86638,CC1CC(C=O)C(=O)C1,2.8835,76.74,-0.2464,-0.0368,0.2095,0.15795,32.886,-423.077896,-423.068938,-423.067993,-423.112176,9
86639,CC1CC(C=O)C(=O)N1,4.0359,73.34,-0.2467,-0.0259,0.2208,0.147596,32.045,-439.150593,-439.141787,-439.140843,-439.184852,9
86640,CC1CC(C=O)C(=O)O1,3.1562,68.48,-0.269,-0.0448,0.2242,0.135264,30.665,-459.026866,-459.018329,-459.017384,-459.060873,9
86641,CC1CN(C=N)C(=N)O1,2.3757,77.57,-0.2321,0.0072,0.2393,0.149181,31.639,-435.305116,-435.296491,-435.295547,-435.338816,9
86642,CC1CN(C=N)C(=O)C1,5.4251,79.78,-0.2344,-0.0125,0.2219,0.160091,32.572,-419.256843,-419.247921,-419.246977,-419.290852,9
86643,CC1CN(C=N)C(=O)N1,5.9161,76.08,-0.2373,0.0058,0.2432,0.149202,31.879,-435.317219,-435.308469,-435.307525,-435.351081,9
86644,CC1CN(C=N)C(=O)O1,6.4415,71.81,-0.2532,-0.0053,0.2479,0.136542,30.681,-455.196015,-455.187376,-455.186432,-455.230177,9
86645,CC1CN(C=O)C(=N)C1,5.1855,78.5,-0.2464,-0.0208,0.2257,0.160678,32.162,-419.263059,-419.254442,-419.253497,-419.296391,9
86646,CC1CN(C=O)C(=N)N1,6.5371,75.77,-0.2357,-0.0006,0.2351,0.14895,31.89,-435.307958,-435.299336,-435.298391,-435.341542,9
86647,CC1CN(C=O)C(=N)O1,6.1342,71.81,-0.2516,-0.0096,0.242,0.13632,30.724,-455.189295,-455.180805,-455.179861,-455.222977,9
86648,CC1CN(C=O)C(=O)C1,6.1882,74.51,-0.2453,-0.0297,0.2156,0.147699,31.637,-439.156789,-439.148081,-439.147136,-439.190492,9
86649,CC1CN(C=O)C(=O)N1,6.8595,70.98,-0.2487,-0.0096,0.2391,0.136891,30.917,-455.218298,-455.209763,-455.208819,-455.25189,9
86650,CC1CN(C=O)C(=O)O1,6.8223,66.84,-0.2655,-0.023,0.2424,0.124257,29.692,-475.095964,-475.087566,-475.086622,-475.129768,9
86651,CC1OC(C=O)C(=N)O1,1.7978,66.93,-0.2588,-0.0405,0.2183,0.122859,30.302,-475.046278,-475.037795,-475.036851,-475.080043,9
86652,CC1OC(C=O)C(=O)O1,4.5373,63.06,-0.2727,-0.0519,0.2208,0.110283,29.602,-494.946405,-494.937935,-494.93699,-494.980515,9
86653,OC1CN(C=N)C(=O)C1,0.8873,72.24,-0.2562,-0.0237,0.2326,0.137172,31.022,-455.193811,-455.185423,-455.184479,-455.227106,9
86654,OC1CN(C=O)C(=N)C1,4.9568,70.84,-0.2485,-0.0221,0.2264,0.137094,30.784,-455.185823,-455.177522,-455.176578,-455.218971,9
86655,OC1CN(C=O)C(=O)C1,6.1805,67.01,-0.2473,-0.0311,0.2162,0.124123,30.259,-475.079258,-475.070877,-475.069932,-475.112753,9
86656,CC1=CC(O)CC1C=O,1.8757,78.67,-0.2454,-0.0355,0.2099,0.15772,34.035,-423.051548,-423.042194,-423.041249,-423.086263,9
86657,CC1=CC(O)CN1C=O,1.5941,78.07,-0.2223,-0.0109,0.2114,0.147478,32.829,-439.124558,-439.115647,-439.114703,-439.158346,9
86658,CC1CC(C=O)C(C)=C1,2.749,86.66,-0.2362,-0.0234,0.2128,0.181078,35.296,-387.126617,-387.116953,-387.116009,-387.161808,9
86659,CC1CN(C=O)C(C)=C1,3.4273,85.36,-0.2069,0.0021,0.209,0.170871,34.108,-403.198244,-403.188979,-403.188035,-403.232589,9
86660,CC1CN(C=O)C(C)=N1,2.8549,80.51,-0.2387,-0.0149,0.2238,0.159359,33.063,-419.263775,-419.254618,-419.253674,-419.298247,9
86661,CC1CN(C=O)C(N)=N1,1.9979,77.17,-0.2201,-0.0096,0.2105,0.148967,32.491,-435.325382,-435.31664,-435.315696,-435.359045,9
86662,CC1OC(C=O)C(C)=C1,3.2797,78.95,-0.2295,-0.0291,0.2004,0.1568,33.779,-423.046833,-423.037494,-423.036549,-423.081171,9
86663,CC1(C)C(O)CC1C=O,3.2597,79.68,-0.2422,-0.023,0.2192,0.179484,37.47,-424.229135,-424.218998,-424.218054,-424.264143,9
86664,CC1(C)C(O)CN1C=O,4.2621,77.37,-0.2372,0.0303,0.2675,0.168435,36.419,-440.300227,-440.290104,-440.28916,-440.335735,9
86665,CC1(O)C(O)CC1C=O,2.5839,73.13,-0.2442,-0.0256,0.2185,0.15562,36.438,-460.158458,-460.148456,-460.147512,-460.193483,9
86666,CC1CC(C=O)C1(C)C,3.0222,86.57,-0.2408,-0.0226,0.2182,0.203055,38.609,-388.303266,-388.292937,-388.291992,-388.338461,9
86667,CC1CC(C=O)C1(C)O,1.7216,79.03,-0.2447,-0.0256,0.2192,0.179289,37.401,-424.233528,-424.223467,-424.222522,-424.268383,9
86668,CC1CN(C=O)C1(C)C,4.5106,84.22,-0.2351,0.0334,0.2685,0.19225,37.481,-404.375962,-404.365708,-404.364764,-404.411532,9
86669,CC1NC(C=O)C1(C)O,1.9547,76.33,-0.2357,-0.0275,0.2082,0.168031,36.698,-440.276206,-440.266282,-440.265338,-440.310972,9
86670,CC1OC(C=O)C1(C)C,3.4543,78.86,-0.242,-0.0302,0.2118,0.179112,36.806,-424.226158,-424.216164,-424.21522,-424.260829,9
86671,CC1OC(C=O)C1(C)O,2.0901,72.21,-0.2472,-0.035,0.2121,0.15509,35.936,-460.156917,-460.147019,-460.146075,-460.191843,9
86672,CC1CC(C=O)C11CC1,3.0062,83.57,-0.2434,-0.0231,0.2203,0.181183,34.693,-387.079429,-387.07018,-387.069236,-387.114112,9
86673,CC1CC(C=O)C11CN1,2.7549,79.85,-0.2466,-0.0216,0.225,0.169745,33.814,-403.12291,-403.113767,-403.112823,-403.157406,9
86674,CC1CC(C=O)C11CO1,1.329,76.37,-0.2504,-0.0277,0.2227,0.157061,33.056,-423.00647,-422.997443,-422.996499,-423.040846,9
86675,CC1CN(C=O)C11CC1,4.343,81.97,-0.226,0.0266,0.2526,0.170057,33.762,-403.147476,-403.138306,-403.137361,-403.182056,9
86676,CC1NC(C=O)C11CN1,4.1516,76.69,-0.2364,-0.0248,0.2116,0.15825,33.281,-419.162354,-419.153312,-419.152368,-419.196711,9
86677,CC1NC(C=O)C11CO1,3.1086,73.11,-0.2418,-0.0304,0.2114,0.145426,32.578,-439.045887,-439.036893,-439.035949,-439.080386,9
86678,CC1OC(C=O)C11CC1,2.6274,75.77,-0.2424,-0.0323,0.2101,0.156624,33.341,-423.003686,-422.99454,-422.993596,-423.0383,9
86679,CC1OC(C=O)C11CN1,3.1945,72.68,-0.2466,-0.0306,0.216,0.145583,32.204,-439.041704,-439.032834,-439.03189,-439.075857,9
86680,CC1OC(C=O)C11CO1,2.2602,69.23,-0.2516,-0.036,0.2156,0.132792,31.488,-458.924092,-458.915296,-458.914352,-458.95832,9
86681,OC1CC(C=O)C11CC1,3.4284,77.07,-0.2437,-0.0237,0.22,0.157453,33.617,-423.004769,-422.995681,-422.994737,-423.039261,9
86682,OC1CC(C=O)C11CN1,1.9411,72.45,-0.2469,-0.0447,0.2022,0.147089,31.807,-439.048576,-439.040074,-439.03913,-439.081963,9
86683,OC1CC(C=O)C11CO1,3.8002,70.31,-0.2517,-0.0297,0.2219,0.13342,32.01,-458.929193,-458.920339,-458.919394,-458.963385,9
86684,OC1CN(C=O)C11CC1,4.2579,75.35,-0.228,0.0239,0.2519,0.146465,32.561,-439.070147,-439.06122,-439.060276,-439.10457,9
86685,CC1CC(C=O)C1C#C,2.9944,82.25,-0.2414,-0.0249,0.2165,0.156723,34.873,-385.857868,-385.848334,-385.84739,-385.892724,9
86686,CC1CC(C=O)C1C#N,4.436,77.07,-0.2581,-0.0394,0.2188,0.146456,32.787,-401.965016,-401.95584,-401.954896,-401.999659,9
86687,CC1CN(C=O)C1C#C,4.1381,80.33,-0.2441,0.0175,0.2616,0.145842,33.605,-401.925064,-401.915578,-401.914634,-401.960932,9
86688,CC1CN(C=O)C1C#N,4.3217,75.33,-0.263,-0.0042,0.2587,0.135459,31.626,-418.029865,-418.020752,-418.019808,-418.065089,9
86689,CC1NC(C=O)C1C#N,5.317,73.59,-0.2532,-0.0444,0.2088,0.135007,32.077,-418.005627,-417.996585,-417.99564,-418.040229,9
86690,CC1OC(C=O)C1C#C,2.9166,74.23,-0.2494,-0.0372,0.2122,0.132381,33.31,-421.780612,-421.771257,-421.770313,-421.815713,9
86691,CC1OC(C=O)C1C#N,4.2599,69.35,-0.2654,-0.0532,0.2122,0.121996,31.294,-437.885452,-437.876415,-437.875471,-437.92054,9
86692,CN1CC(C=O)C1C#C,3.0982,79.96,-0.2345,-0.0236,0.2109,0.14483,33.838,-401.891808,-401.882414,-401.88147,-401.926431,9
86693,CN1CC(C=O)C1C#N,5.2594,74.69,-0.2534,-0.0391,0.2143,0.134428,31.884,-417.996847,-417.987749,-417.986805,-418.031425,9
86694,NC1CN(C=O)C1C#N,4.3767,71.8,-0.2626,-0.0012,0.2613,0.124533,31.324,-434.073221,-434.064236,-434.063292,-434.108347,9
86695,OC1CC(C=O)C1C#C,3.8768,75.0,-0.2419,-0.0186,0.2233,0.133129,33.564,-421.779133,-421.769935,-421.768991,-421.813469,9
86696,OC1CC(C=O)C1C#N,4.8897,69.69,-0.2589,-0.0351,0.2238,0.12306,31.306,-437.888884,-437.880129,-437.879185,-437.922995,9
86697,OC1CN(C=O)C1C#C,4.0516,73.4,-0.2471,0.0182,0.2653,0.121953,32.526,-437.845102,-437.835778,-437.834834,-437.880654,9
86698,OC1CN(C=O)C1C#N,5.2413,68.61,-0.2656,-0.0053,0.2602,0.111519,30.572,-453.949702,-453.940711,-453.939766,-453.985011,9
86699,CC1CC(C=O)C1C=O,4.5829,76.34,-0.2395,-0.0351,0.2043,0.156957,33.277,-423.034133,-423.024941,-423.023997,-423.068362,9
86700,CC1CC(C=O)N1C=O,3.6761,74.47,-0.2442,-0.0345,0.2097,0.145744,32.529,-439.1074,-439.098069,-439.097125,-439.142697,9
86701,CC1CN(C=O)C1C=O,5.5813,74.73,-0.2427,-0.043,0.1997,0.14602,32.272,-439.102642,-439.093396,-439.092452,-439.137736,9
86702,CC1OC(C=O)C1C=O,3.0395,68.97,-0.2477,-0.0454,0.2022,0.132571,31.939,-458.955323,-458.946171,-458.945227,-458.990341,9
86703,CN1CC(C=O)C1C=O,4.3638,74.14,-0.2304,-0.0355,0.1949,0.144742,32.57,-439.068871,-439.059491,-439.058547,-439.10417,9
86704,OC1CC(C=O)C1C=O,5.9088,69.89,-0.2382,-0.0313,0.2069,0.1333,32.196,-458.958105,-458.949073,-458.948129,-458.992458,9
86705,OC1CN(C=O)C1C=O,3.9756,67.5,-0.2515,-0.0526,0.1989,0.122527,30.899,-475.026855,-475.017901,-475.016957,-475.062001,9
86706,CC1CC(C=O)C2CC12,3.0731,82.87,-0.2404,-0.0164,0.224,0.183123,33.211,-387.107597,-387.098964,-387.09802,-387.141115,9
86707,CC1CC(C=O)C2CN12,1.4788,78.82,-0.2344,-0.0235,0.2109,0.171305,32.255,-403.145686,-403.137196,-403.136252,-403.17908,9
86708,CC1CC(C=O)C2NC12,3.5667,79.64,-0.2323,-0.0154,0.2169,0.17176,32.397,-403.150953,-403.142423,-403.141479,-403.184467,9
86709,CC1CC(C=O)C2OC12,3.2026,75.79,-0.2463,-0.0235,0.2228,0.158847,31.659,-423.034346,-423.025862,-423.024918,-423.067962,9
86710,CC1CC(C=O)N2CC12,2.2583,78.14,-0.241,-0.0254,0.2156,0.171184,32.304,-403.143619,-403.135099,-403.134155,-403.17709,9
86711,CC1CN(C=O)C2CC12,4.1716,80.96,-0.2257,0.0331,0.2588,0.172168,32.218,-403.174453,-403.165985,-403.165041,-403.207905,9
86712,CC1NC(C=O)C2OC12,3.7119,72.6,-0.2314,-0.0243,0.2071,0.146947,31.341,-439.071987,-439.06354,-439.062596,-439.105609,9
86713,CC1OC(C=O)C2CC12,3.6665,75.71,-0.2442,-0.0193,0.2249,0.158509,31.674,-423.029388,-423.020974,-423.02003,-423.062713,9
86714,CC1OC(C=O)C2NC12,4.016,72.42,-0.2389,-0.0228,0.2161,0.14708,31.054,-439.071354,-439.062972,-439.062028,-439.104895,9
86715,CC1OC(C=O)C2OC12,3.511,68.71,-0.2525,-0.0314,0.2211,0.134184,30.287,-458.953685,-458.945374,-458.94443,-458.987278,9
86716,OC1CC(C=O)C2CC12,2.3732,75.71,-0.2414,-0.0199,0.2215,0.159633,31.971,-423.030327,-423.021928,-423.020984,-423.063732,9
86717,OC1CC(C=O)C2NC12,2.9584,71.86,-0.2369,-0.0218,0.2152,0.148526,30.91,-439.075398,-439.067213,-439.066269,-439.108788,9
86718,OC1CC(C=O)C2OC12,3.1136,68.64,-0.2478,-0.0277,0.2201,0.135217,30.476,-458.954367,-458.946116,-458.945172,-458.987792,9
86719,OC1CC(C=O)N2CC12,2.2356,71.09,-0.2451,-0.0282,0.2169,0.147589,31.104,-439.065017,-439.056724,-439.05578,-439.098345,9
86720,OC1CN(C=O)C2CC12,3.1528,73.86,-0.23,0.0299,0.2599,0.148528,31.01,-439.096713,-439.088452,-439.087508,-439.130147,9
86721,CC1=CC(CC1O)C=O,2.1388,79.82,-0.2449,-0.0281,0.2167,0.157878,33.912,-423.051806,-423.042461,-423.041517,-423.086827,9
86722,CC1=CN(CC1O)C=O,2.3654,79.83,-0.2174,-0.0092,0.2082,0.147404,32.832,-439.12424,-439.115206,-439.114261,-439.158305,9
86723,CC1CC(C=O)C=C1C,3.4258,86.97,-0.2355,-0.0212,0.2143,0.181228,35.232,-387.126575,-387.116991,-387.116047,-387.161512,9
86724,CC1CN(C=O)C=C1C,4.1979,87.32,-0.2034,0.0026,0.206,0.17073,34.162,-403.198085,-403.188704,-403.18776,-403.232672,9
86725,CC1OC(C=O)C=C1C,3.2908,79.1,-0.2284,-0.0263,0.2021,0.156792,33.782,-423.047468,-423.038128,-423.037184,-423.081861,9
86726,NC1=NC(CC1O)C=O,3.5559,70.58,-0.2278,-0.0196,0.2083,0.136155,32.366,-455.170548,-455.161828,-455.160884,-455.204529,9
86727,CC(=O)C1CC(O)C=C1,4.0761,76.92,-0.244,-0.0321,0.2119,0.159098,32.892,-423.059924,-423.051224,-423.05028,-423.093535,9
86728,CC(=O)N1CC(O)C=C1,3.4097,77.96,-0.2204,-0.0117,0.2087,0.147317,32.902,-439.126558,-439.117571,-439.116627,-439.160737,9
86729,CC1CC(C=C1)C(C)=O,2.2879,85.04,-0.2275,-0.0135,0.214,0.181439,35.047,-387.131031,-387.121455,-387.120511,-387.166483,9
86730,CC1CC(C=C1)C(N)=O,3.1299,81.25,-0.2278,0.0118,0.2396,0.171099,34.794,-403.202539,-403.193014,-403.19207,-403.23788,9
86731,CC1CN(C=C1)C(C)=O,3.1712,85.38,-0.2056,0.0019,0.2074,0.170725,34.182,-403.201436,-403.192071,-403.191127,-403.236356,9
86732,CC1CN(C=C1)C(N)=O,3.1794,81.13,-0.2025,0.0112,0.2137,0.160445,33.575,-419.262546,-419.253535,-419.252591,-419.296785,9
86733,CC1CN(C=N1)C(C)=O,1.1214,80.12,-0.2381,-0.0162,0.2219,0.159506,32.938,-419.264524,-419.255369,-419.254425,-419.2991,9
86734,CC1CN(C=N1)C(N)=O,1.9061,75.94,-0.2348,-0.0042,0.2306,0.149177,32.375,-435.326501,-435.317672,-435.316728,-435.360603,9
86735,CC1[NH2+]C(C=C1)C([O-])=O,5.5102,73.73,-0.2356,-0.003,0.2326,0.148695,31.264,-439.129606,-439.121259,-439.120315,-439.163222,9
86736,CC1OC(C=C1)C(C)=O,3.0366,78.52,-0.2245,-0.0189,0.2055,0.156965,33.718,-423.051503,-423.042169,-423.041224,-423.086365,9
86737,CC1OC(C=C1)C(N)=O,3.271,74.12,-0.2268,0.0056,0.2324,0.147266,33.026,-439.130321,-439.121424,-439.12048,-439.164402,9
86738,CN1CC([NH+]=C1)C([O-])=O,10.234,73.91,-0.1987,-0.051,0.1478,0.135894,30.407,-455.167967,-455.159411,-455.158467,-455.201993,9
86739,NC(=O)C1CC(O)C=C1,5.2496,73.33,-0.2394,-0.001,0.2384,0.149067,32.34,-439.133223,-439.124761,-439.123816,-439.166448,9
86740,NC(=O)N1CC(O)C=C1,3.7743,73.79,-0.2165,-0.0019,0.2146,0.136971,32.324,-455.187809,-455.179092,-455.178148,-455.221825,9
86741,[NH3+]C1CC(C=C1)C([O-])=O,1.3825,71.9,-0.216,-0.012,0.204,0.140637,39.169,-439.142188,-439.129183,-439.128238,-439.187046,9
86742,CC1CC(C=C1)C1CC1,0.1772,92.23,-0.2348,0.0277,0.2625,0.206826,34.892,-351.159279,-351.150271,-351.149327,-351.193402,9
86743,CC1CC(C=C1)C1CO1,1.6517,84.1,-0.2405,0.022,0.2624,0.183009,33.006,-387.079845,-387.071095,-387.070151,-387.114081,9
86744,CC1CC(C=C1)N1CC1,0.9886,89.14,-0.2279,0.0237,0.2516,0.194906,33.901,-367.193728,-367.184892,-367.183948,-367.227728,9
86745,CC1OC(C=C1)C1CC1,1.3836,84.14,-0.2328,0.0178,0.2506,0.182566,33.394,-387.0854,-387.076674,-387.07573,-387.119219,9
86746,CC1OC(C=C1)C1CN1,2.9083,80.28,-0.234,0.0096,0.2436,0.171656,32.298,-403.12664,-403.118108,-403.117164,-403.160243,9
86747,CC1OC(C=C1)C1CO1,1.418,78.28,-0.2374,0.01,0.2473,0.158441,31.802,-423.007168,-422.998591,-422.997647,-423.041117,9
86748,OC1CC(C=C1)C1CC1,1.7393,84.64,-0.2466,0.0118,0.2583,0.183499,33.593,-387.084379,-387.075679,-387.074735,-387.11824,9
86749,OC1CC(C=C1)C1CO1,2.6027,76.62,-0.2528,0.006,0.2588,0.159605,31.746,-423.004653,-422.996191,-422.995247,-423.038639,9
86750,OC1CC(C=C1)N1CC1,2.101,81.64,-0.2348,0.008,0.2429,0.171553,32.617,-403.118371,-403.109855,-403.108911,-403.151994,9
86751,CC1=CC(CC1O)C#C,1.0345,84.39,-0.2452,0.0099,0.2551,0.15782,35.22,-385.871764,-385.862401,-385.861456,-385.905903,9
86752,CC1=CC(CC1O)C#N,4.9102,79.05,-0.2625,-0.0036,0.2589,0.147334,33.224,-401.979037,-401.969926,-401.968982,-402.013214,9
86753,CC1CC(C=C1C)C#C,1.1631,91.73,-0.2344,0.0228,0.2572,0.181229,36.509,-349.946226,-349.936585,-349.935641,-349.980541,9
86754,CC1CC(C=C1C)C#N,4.4173,85.8,-0.2531,0.0046,0.2577,0.171155,34.28,-366.055754,-366.046552,-366.045608,-366.089857,9
86755,CC1NC(C=C1C)C#N,3.76,82.83,-0.2381,0.0006,0.2387,0.159491,33.885,-382.095162,-382.086027,-382.085083,-382.129092,9
86756,CC1OC(C=C1C)C#C,1.9742,84.65,-0.2405,0.0135,0.254,0.156868,35.039,-385.867489,-385.858065,-385.857121,-385.901761,9
86757,CC1OC(C=C1C)C#N,4.9311,79.16,-0.2598,-0.0057,0.2542,0.146606,32.982,-401.974887,-401.965829,-401.964885,-402.008927,9
86758,CN1CC(N=C1N)C#N,6.5682,75.4,-0.2255,0.0292,0.2547,0.137713,31.947,-414.215991,-414.207178,-414.206234,-414.249884,9
86759,NC1=NC(CC1O)C#C,3.0699,76.03,-0.2306,0.0235,0.2541,0.136061,33.679,-417.987688,-417.978888,-417.977944,-418.021052,9
86760,NC1=NC(CC1O)C#N,5.5174,70.91,-0.2479,0.0078,0.2557,0.125787,31.602,-434.096706,-434.088273,-434.087329,-434.129879,9
86761,CC1CC(CC#C)C1=O,2.9524,82.25,-0.2354,-0.019,0.2165,0.156485,35.158,-385.87007,-385.860378,-385.859434,-385.905258,9
86762,CC1CC(CC#N)C1=O,5.9328,77.17,-0.252,-0.0322,0.2198,0.146303,33.036,-401.977802,-401.968495,-401.96755,-402.012797,9
86763,CC1CN(CC#C)C1=O,3.2937,79.56,-0.2472,0.0243,0.2715,0.145981,33.794,-401.937482,-401.927969,-401.927025,-401.972795,9
86764,CC1CN(CC#N)C1=O,3.7332,74.78,-0.2638,0.0054,0.2692,0.135647,31.764,-418.043387,-418.034235,-418.033291,-418.078516,9
86765,CC1NC(CC#C)C1=O,2.3334,79.44,-0.2432,-0.0302,0.213,0.145057,34.482,-401.912232,-401.902698,-401.901754,-401.947297,9
86766,CC1NC(CC#N)C1=O,3.2806,74.37,-0.2606,-0.0443,0.2164,0.134822,32.374,-418.020292,-418.011132,-418.010188,-418.055209,9
86767,CC1OC(CC#C)C1=O,0.8235,75.76,-0.2531,-0.0382,0.2149,0.132315,33.594,-421.792423,-421.782984,-421.782039,-421.827548,9
86768,CC1OC(CC#N)C1=O,3.5383,70.67,-0.2736,-0.0528,0.2208,0.122056,31.505,-437.899214,-437.890142,-437.889198,-437.934209,9
86769,CN1CC(CC#C)C1=O,3.8365,80.23,-0.2427,0.0326,0.2753,0.145922,33.852,-401.936749,-401.927131,-401.926187,-401.971936,9
86770,CN1CC(CC#N)C1=O,6.9979,75.21,-0.2567,0.0183,0.275,0.135706,31.761,-418.043935,-418.034692,-418.033747,-418.078946,9
86771,OC1CC(CC#C)C1=O,2.1794,74.84,-0.2495,-0.0305,0.219,0.133044,33.853,-421.791606,-421.782222,-421.781278,-421.826372,9
86772,OC1CC(CC#N)C1=O,4.3914,69.84,-0.2661,-0.0439,0.2222,0.122791,31.775,-437.898807,-437.889781,-437.888837,-437.933449,9
86773,OC1CN(CC#C)C1=N,2.678,75.94,-0.2365,0.0161,0.2527,0.13433,33.574,-417.950914,-417.94151,-417.940566,-417.986161,9
86774,OC1CN(CC#C)C1=O,2.3433,72.41,-0.2477,0.0125,0.2601,0.122341,32.58,-437.856843,-437.847532,-437.846588,-437.892021,9
86775,OC1CN(CC#N)C1=N,3.7629,71.34,-0.254,-0.0016,0.2524,0.123798,31.667,-434.056233,-434.047117,-434.046173,-434.091456,9
86776,OC1CN(CC#N)C1=O,3.7301,67.72,-0.2618,-0.0049,0.2569,0.111918,30.591,-453.961982,-453.953018,-453.952074,-453.997013,9
86777,CC1C(O)CC1CC#C,1.4031,84.4,-0.2521,0.0609,0.313,0.180441,37.347,-387.046422,-387.036513,-387.035569,-387.081087,9
86778,CC1C(O)CC1CC#N,4.0956,79.25,-0.2703,0.0417,0.3121,0.170354,35.137,-403.156074,-403.14659,-403.145646,-403.190505,9
86779,CC1C(O)CN1CC#C,1.0851,81.56,-0.2136,0.0463,0.2599,0.168334,36.621,-403.079368,-403.069444,-403.0685,-403.114292,9
86780,CC1C(O)CN1CC#N,3.9579,76.49,-0.2329,0.0257,0.2586,0.158121,34.52,-419.187486,-419.177932,-419.176988,-419.22225,9
86781,CC1CC(CC#C)C1C,0.8918,91.7,-0.2536,0.0596,0.3131,0.203978,38.621,-351.120716,-351.110529,-351.109584,-351.155818,9
86782,CC1CC(CC#C)C1O,1.2489,83.81,-0.2501,0.045,0.2951,0.180646,37.261,-387.046018,-387.036094,-387.03515,-387.080974,9
86783,CC1CC(CC#N)C1C,4.2801,86.56,-0.2945,0.0394,0.3339,0.193843,36.465,-367.230018,-367.220219,-367.219275,-367.264941,9
86784,CC1CC(CC#N)C1O,3.7447,79.58,-0.2715,0.0359,0.3074,0.170026,35.377,-403.156165,-403.146455,-403.145511,-403.191303,9
86785,CC1CC(CC#N)N1C,4.1892,84.26,-0.226,0.0346,0.2606,0.18159,35.783,-383.274807,-383.264981,-383.264037,-383.30985,9
86786,CC1CN(CC#N)C1C,4.2243,83.77,-0.2359,0.024,0.2598,0.181765,35.572,-383.26696,-383.257263,-383.256319,-383.301712,9
86787,CC1NC(CC#N)C1O,3.6095,76.68,-0.2492,0.0357,0.285,0.159003,34.349,-419.201585,-419.192143,-419.191199,-419.23649,9
86788,CC1OC(CC#C)C1C,2.2445,84.87,-0.241,0.0561,0.2971,0.179895,37.07,-387.04754,-387.037456,-387.036511,-387.083214,9
86789,CC1OC(CC#C)C1O,1.0646,77.67,-0.2489,0.0398,0.2887,0.15633,35.779,-422.973288,-422.96343,-422.962486,-423.009125,9
86790,CC1OC(CC#N)C1C,5.6288,79.69,-0.2594,0.035,0.2944,0.169747,34.921,-403.155909,-403.146216,-403.145272,-403.19143,9
86791,CC1OC(CC#N)C1O,4.6815,72.63,-0.2704,0.026,0.2964,0.146013,33.728,-439.081304,-439.071788,-439.070844,-439.117,9
86792,OC1CC(CC#C)C1O,1.32,77.06,-0.2504,0.0487,0.2991,0.157227,35.775,-422.97555,-422.965905,-422.964961,-423.010458,9
86793,OC1CC(CC#N)C1O,4.4211,72.06,-0.2637,0.0338,0.2975,0.146977,33.68,-439.084645,-439.075353,-439.074408,-439.11945,9
86794,CC1CC(CC#C)C=C1,0.8141,90.95,-0.2381,0.0232,0.2613,0.18173,35.515,-349.940831,-349.931478,-349.930534,-349.975293,9
86795,CC1CC(CC#N)C=C1,4.246,85.64,-0.2524,0.0103,0.2627,0.171553,33.384,-366.049739,-366.040758,-366.039813,-366.084073,9
86796,CC1CN(CC#N)C=N1,3.4382,77.68,-0.2323,0.0045,0.2368,0.148708,31.535,-398.151109,-398.142345,-398.141401,-398.185422,9
86797,CC1OC(CC#C)C=C1,2.0037,83.73,-0.2339,0.0095,0.2434,0.157309,34.153,-385.864614,-385.855456,-385.854511,-385.899088,9
86798,CC1OC(CC#N)C=C1,5.4189,78.58,-0.2516,-0.0041,0.2475,0.147138,32.012,-401.973315,-401.964541,-401.963597,-402.007612,9
86799,OC1CC(CC#C)C=C1,1.0282,83.24,-0.2476,0.0097,0.2573,0.158434,34.17,-385.865299,-385.85626,-385.855316,-385.899595,9
86800,OC1CC(CC#N)C=C1,2.6301,78.05,-0.2628,-0.0034,0.2594,0.148195,32.077,-401.973631,-401.964951,-401.964006,-402.007821,9
86801,CC(=O)CC1CC(O)C1,2.7181,79.63,-0.2415,-0.0086,0.2329,0.179894,36.458,-424.238204,-424.228048,-424.227104,-424.274863,9
86802,CC(=O)CN1CC(C1)O,1.735,76.39,-0.2321,-0.0153,0.2168,0.168494,35.178,-440.269421,-440.259586,-440.258641,-440.305436,9
86803,CC(=O)NC1CC(O)C1,2.7952,78.32,-0.2419,0.0353,0.2772,0.169578,35.787,-440.309342,-440.299295,-440.298351,-440.346408,9
86804,CC(=O)OC1CC(O)C1,2.286,72.7,-0.2639,0.014,0.2779,0.157093,34.393,-460.189327,-460.179649,-460.178705,-460.225546,9
86805,CC1CC(C1)NC(C)=O,3.478,85.25,-0.2405,0.0365,0.277,0.193122,36.935,-404.38369,-404.373371,-404.372427,-404.421162,9
86806,CC1CC(C1)NC(N)=O,3.5317,80.94,-0.2381,0.0599,0.298,0.182975,36.387,-420.445003,-420.435225,-420.434281,-420.480525,9
86807,CC1CC(C1)OC(C)=O,1.8767,79.97,-0.2643,0.0188,0.2831,0.18052,35.619,-424.263896,-424.253871,-424.252927,-424.300391,9
86808,CC1CC(C1)OC(N)=O,2.3081,76.15,-0.2641,0.0581,0.3222,0.170464,35.15,-440.328074,-440.318501,-440.317557,-440.363448,9
86809,CC1CC(CC(C)=O)C1,2.3748,86.93,-0.2405,-0.0074,0.2331,0.203392,37.663,-388.31377,-388.303354,-388.30241,-388.350608,9
86810,CC1CC(CC(C)=O)O1,1.6949,79.4,-0.2374,-0.014,0.2233,0.179493,36.054,-424.24135,-424.23116,-424.230216,-424.278166,9
86811,CC1CC(CC(N)=O)C1,3.2388,83.32,-0.2424,0.0354,0.2778,0.193264,37.304,-404.384817,-404.374511,-404.373567,-404.421957,9
86812,CC1CC(CC(N)=O)O1,2.5626,75.88,-0.2383,0.0294,0.2676,0.169288,35.745,-440.312822,-440.302669,-440.301725,-440.349827,9
86813,CC1CC(CC([O-])=O)[NH2+]1,5.959,76.17,-0.2495,0.0241,0.2736,0.17167,33.335,-440.312284,-440.303306,-440.302362,-440.346879,9
86814,CC1CN(C1)CC(=O)C,3.0151,83.74,-0.2215,-0.0095,0.212,0.19193,36.506,-404.346324,-404.336133,-404.335188,-404.382615,9
86815,CC1CN(C1)CC(=O)N,3.9387,80.17,-0.2243,0.0382,0.2625,0.182287,35.798,-420.421961,-420.412201,-420.411257,-420.457286,9
86816,CC1C[NH+](CC([O-])=O)C1,5.5112,76.32,-0.243,0.021,0.264,0.17078,33.433,-440.302072,-440.292932,-440.291988,-440.336823,9
86817,CC(=O)NC1CN(C1)C,3.8724,82.87,-0.2197,0.032,0.2516,0.181326,35.867,-420.417844,-420.407647,-420.406702,-420.45558,9
86818,CN1CC(C1)NC(=O)N,4.0384,78.56,-0.2173,0.0561,0.2734,0.17118,35.333,-436.479312,-436.469669,-436.468725,-436.514665,9
86819,CC(=O)OC1CN(C1)C,2.1591,77.3,-0.2186,0.0133,0.2318,0.168908,34.493,-440.297003,-440.287167,-440.286223,-440.333143,9
86820,CN1CC(C1)OC(=O)N,2.8092,73.48,-0.2158,0.0533,0.2691,0.158735,34.091,-456.361351,-456.351921,-456.350977,-456.396477,9
86821,C[NH+]1CC(CC([O-])=O)C1,5.0636,76.12,-0.2365,0.0177,0.2542,0.172001,32.983,-440.321808,-440.312688,-440.311744,-440.356431,9
86822,NC(=O)CC1CC(O)C1,2.9231,76.02,-0.2433,0.0343,0.2776,0.169562,36.177,-440.309517,-440.299273,-440.298329,-440.34737,9
86823,C1C(CN1CC(=O)N)O,2.5427,72.83,-0.2337,0.032,0.2657,0.158738,34.576,-456.344614,-456.335158,-456.334214,-456.379735,9
86824,NC(=O)NC1CC(O)C1,3.1786,73.98,-0.2395,0.0591,0.2986,0.159377,35.265,-456.37066,-456.361131,-456.360187,-456.406028,9
86825,NC(=O)OC1CC(O)C1,2.2612,69.22,-0.2623,0.0562,0.3185,0.146797,34.037,-476.253277,-476.243954,-476.243009,-476.288614,9
86826,[NH3+]C1CC(CC([O-])=O)C1,6.7695,75.26,-0.2352,0.0424,0.2777,0.171808,33.25,-440.307297,-440.29848,-440.297536,-440.341845,9
86827,[NH3+]C1CN(CC([O-])=O)C1,6.5709,72.6,-0.208,0.0378,0.2458,0.160124,32.501,-456.341324,-456.332637,-456.331693,-456.375132,9
86828,CC1CC(CC1=O)C#C,2.4716,80.68,-0.239,-0.0178,0.2212,0.157995,34.088,-385.897869,-385.888845,-385.8879,-385.931797,9
86829,CC1CC(CC1=O)C#N,3.7653,75.62,-0.2543,-0.0324,0.2219,0.14769,32.033,-402.005288,-401.996601,-401.995657,-402.039111,9
86830,CC1CC(NC1=O)C#C,3.2994,77.99,-0.2429,0.0226,0.2655,0.147588,33.249,-401.967215,-401.958355,-401.957411,-402.000974,9
86831,CC1CC(OC1=N)C#C,2.7493,79.01,-0.2615,0.0229,0.2844,0.147245,32.902,-401.941121,-401.932393,-401.931449,-401.974687,9
86832,CC1CC(OC1=N)C#N,3.4962,73.92,-0.2818,0.003,0.2848,0.136769,30.956,-418.04576,-418.037356,-418.036412,-418.079191,9
86833,CC1CC(OC1=O)C#C,4.0922,73.86,-0.2673,0.0089,0.2761,0.135052,31.95,-421.843045,-421.834442,-421.833498,-421.876568,9
86834,CC1CC(OC1=O)C#N,4.5201,68.86,-0.2861,-0.0093,0.2769,0.124573,30.016,-437.946858,-437.938577,-437.937633,-437.98025,9
86835,CC1NC(CC1=O)C#C,2.5254,77.6,-0.2415,-0.021,0.2205,0.146634,33.442,-401.937515,-401.928607,-401.927662,-401.97135,9
86836,CC1NC(CC1=O)C#N,3.0884,72.62,-0.2581,-0.0359,0.2222,0.136239,31.475,-418.0441,-418.035521,-418.034577,-418.077777,9
86837,CC1OC(CC1=O)C#C,1.5131,73.92,-0.2449,-0.0282,0.2167,0.133706,32.622,-421.816172,-421.807348,-421.806404,-421.850092,9
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86849,[NH3+]C1CC([N-]C1=O)C#N,6.6578,69.98,-0.2673,0.0031,0.2703,0.126805,30.298,-434.094162,-434.086116,-434.085172,-434.127025,9
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86860,OC1CC(OC1=O)C#N,2.93,61.8,-0.2926,-0.0221,0.2705,0.101065,28.607,-473.867456,-473.859547,-473.858602,-473.900444,9
86861,CC1CC(CC1=O)C=O,1.8695,77.01,-0.2457,-0.0308,0.215,0.157931,32.961,-423.075061,-423.065968,-423.065024,-423.109854,9
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86863,CC1CC(OC1=N)C=O,1.5431,73.26,-0.2584,-0.0441,0.2143,0.146965,31.853,-439.121066,-439.112312,-439.111368,-439.155208,9
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86865,CC1CN(CC1=O)C=O,3.8679,74.31,-0.25,-0.035,0.2151,0.147331,31.761,-439.143235,-439.13442,-439.133475,-439.177438,9
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86869,CC1OC(OC1=O)C=O,2.46,62.84,-0.2661,-0.0555,0.2106,0.110292,29.681,-494.942293,-494.933727,-494.932782,-494.976734,9
86870,CN1CC(CC1=O)C=O,2.9012,74.18,-0.2471,-0.032,0.2151,0.147318,31.77,-439.141892,-439.132832,-439.131888,-439.176753,9
86871,CN1CC(NC1=O)C=O,4.9777,70.0,-0.243,-0.0427,0.2003,0.136358,30.823,-455.200568,-455.19188,-455.190936,-455.234471,9
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86873,OC1CC(CC1=O)C=O,0.8251,69.14,-0.2602,-0.0421,0.2181,0.134264,31.562,-458.997486,-458.988728,-458.987784,-459.032191,9
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86875,OC1CC(OC1=N)C=O,2.1861,66.25,-0.268,-0.0496,0.2184,0.123501,30.419,-475.044303,-475.035935,-475.034991,-475.07806,9
86876,OC1CC(OC1=O)C=O,1.4066,61.25,-0.2772,-0.0552,0.222,0.111317,29.48,-494.944137,-494.935892,-494.934947,-494.977829,9
86877,OC1CN(CC1=O)C=O,3.6035,66.94,-0.2484,-0.0483,0.2,0.123993,30.245,-475.061134,-475.052695,-475.051751,-475.095263,9
86878,CC1CC(CC1C)C#C,0.9479,91.6,-0.2522,0.0541,0.3063,0.205327,37.795,-351.146399,-351.136563,-351.135619,-351.181059,9
86879,CC1CC(CC1C)C#N,4.3985,86.1,-0.3055,0.0355,0.341,0.195244,35.604,-367.255994,-367.246545,-367.245601,-367.290482,9
86880,CC1CC(CC1O)C#C,1.3372,84.88,-0.2506,0.054,0.3046,0.181931,36.447,-387.07452,-387.064973,-387.064029,-387.108979,9
86881,CC1CC(CC1O)C#N,4.1993,79.51,-0.2822,0.0368,0.319,0.171816,34.268,-403.183974,-403.174821,-403.173877,-403.21824,9
86882,CC1CC(NC1C)C#N,3.239,82.54,-0.2388,0.0324,0.2712,0.183893,35.026,-383.296647,-383.28738,-383.286436,-383.33091,9
86883,CC1CC(OC1C)C#C,1.6028,84.52,-0.2497,0.0369,0.2866,0.18122,36.153,-387.070318,-387.060724,-387.05978,-387.105297,9
86884,CC1CC(OC1C)C#N,4.4808,79.15,-0.2758,0.0167,0.2925,0.170999,34.076,-403.177733,-403.168506,-403.167562,-403.212453,9
86885,CC1NC(CC1O)C#N,2.8579,75.66,-0.246,0.0284,0.2745,0.160099,33.774,-419.22132,-419.212157,-419.211213,-419.255976,9
86886,CC1OC(CC1O)C#C,2.743,78.3,-0.2455,0.0369,0.2824,0.15748,34.968,-422.995491,-422.986156,-422.985212,-423.029813,9
86887,CC1OC(CC1O)C#N,5.0503,72.93,-0.271,0.0167,0.2876,0.147146,32.948,-439.102532,-439.093519,-439.092575,-439.136849,9
86888,CC1OC(OC1C)C#C,1.5184,77.09,-0.2585,0.0348,0.2933,0.15727,34.498,-422.996699,-422.987443,-422.986499,-423.030975,9
86889,CC1OC(OC1C)C#N,4.2514,71.97,-0.2866,0.0158,0.3023,0.146864,32.58,-439.102525,-439.093591,-439.092647,-439.136592,9
86890,OC1CC(CC1O)C#C,1.1899,77.38,-0.2519,0.0495,0.3013,0.158091,35.383,-422.994061,-422.984672,-422.983728,-423.028468,9
86891,OC1CC(CC1O)C#N,2.9508,72.18,-0.2747,0.0322,0.3069,0.147923,33.236,-439.103182,-439.094177,-439.093233,-439.137373,9
86892,CC1CC(CC1C)C=O,3.0946,86.4,-0.2444,-0.0149,0.2295,0.205566,36.401,-388.325518,-388.315821,-388.314876,-388.3604,9
86893,CC1CC(CC1O)C=O,2.4553,79.21,-0.2471,-0.0187,0.2283,0.181822,35.326,-424.250095,-424.240545,-424.239601,-424.284999,9
86894,CC1CC(OC1C)C=O,2.1586,78.48,-0.2413,-0.0282,0.2131,0.181174,34.902,-424.251062,-424.241544,-424.2406,-424.286115,9
86895,CC1CN(CC1C)C=O,4.3107,83.49,-0.2347,0.0314,0.266,0.194997,35.202,-404.39666,-404.387194,-404.386249,-404.431215,9
86896,CC1CN(CC1O)C=O,3.5032,76.57,-0.243,0.0211,0.2641,0.171172,34.167,-440.322419,-440.313046,-440.312101,-440.357072,9
86897,CC1OC(CC1O)C=O,1.2883,71.44,-0.2428,-0.0297,0.2131,0.15742,33.895,-460.174451,-460.165094,-460.16415,-460.209377,9
86898,CC1OC(OC1C)C=O,4.0393,72.55,-0.241,-0.032,0.2091,0.157076,33.615,-460.176347,-460.167028,-460.166084,-460.211086,9
86899,OC1CC(CC1O)C=O,1.226,72.21,-0.2533,-0.0284,0.2248,0.158742,33.498,-460.178096,-460.169048,-460.168104,-460.21296,9
86900,OC1CN(CC1O)C=O,1.7331,69.08,-0.25,0.0151,0.2651,0.148128,32.342,-476.248278,-476.239437,-476.238493,-476.282918,9
86901,CC1CC(C1)OC1CC1,0.9668,87.07,-0.2392,0.0906,0.3298,0.204794,35.946,-388.260419,-388.250881,-388.249936,-388.295649,9
86902,CC1CC(CC2CC2)C1,0.1523,94.11,-0.2657,0.0898,0.3555,0.229124,37.316,-352.341464,-352.331674,-352.33073,-352.3769,9
86903,CC1CC(CC2CC2)O1,1.4378,87.0,-0.2385,0.0915,0.3301,0.205342,35.66,-388.270082,-388.260545,-388.259601,-388.305543,9
86904,CC1CC(CC2CO2)C1,1.6285,86.73,-0.2609,0.0902,0.351,0.205251,35.542,-388.264309,-388.254801,-388.253857,-388.299494,9
86905,CC1CC(CC2CO2)O1,2.6251,79.45,-0.2474,0.0804,0.3278,0.181427,33.913,-424.192055,-424.182762,-424.181818,-424.22741,9
86906,CC1CC(CN2CC2)C1,0.9976,91.3,-0.2291,0.0887,0.3178,0.217436,36.199,-368.375183,-368.365601,-368.364657,-368.410334,9
86907,CC1CC(CN2CC2)O1,1.9491,83.09,-0.2355,0.0841,0.3196,0.193631,34.593,-404.301737,-404.292398,-404.291454,-404.336885,9
86908,CN1CC(C1)OC2CC2,0.7348,84.2,-0.2126,0.0833,0.296,0.193181,34.819,-404.29354,-404.284181,-404.283237,-404.328595,9
86909,OC1CC(C1)OC1CC1,2.1222,79.46,-0.2381,0.076,0.314,0.181382,34.687,-424.183104,-424.173983,-424.173039,-424.217719,9
86910,OC1CC(CC2CC2)C1,1.3208,86.77,-0.2514,0.0784,0.3298,0.205609,36.131,-388.265944,-388.256411,-388.255466,-388.301169,9
86911,OC1CC(CC2CO2)C1,2.7258,79.48,-0.2525,0.0772,0.3298,0.181718,34.357,-424.188543,-424.179294,-424.17835,-424.22353,9
86912,OC1CC(CN2CC2)C1,2.2064,84.0,-0.2305,0.0781,0.3086,0.193926,35.007,-404.29958,-404.290262,-404.289318,-404.334503,9
86913,OC1CN(CC2CN2)C1,2.2926,80.22,-0.2248,0.0764,0.3011,0.18303,33.759,-420.340034,-420.33094,-420.329996,-420.374969,9
86914,OC1CN(CC2CO2)C1,0.5989,75.93,-0.2284,0.0743,0.3027,0.170225,33.08,-440.222247,-440.21326,-440.212316,-440.256891,9
86915,CC1CC(CC=O)C1=O,4.0797,77.23,-0.2455,-0.0297,0.2158,0.156609,33.926,-423.04919,-423.039536,-423.038592,-423.084829,9
86916,CC1CC(NC=O)C1=O,2.8033,75.65,-0.2485,-0.0294,0.2191,0.146304,33.097,-439.12288,-439.11349,-439.112546,-439.158338,9
86917,CC1CC(OC=N)C1=O,3.8732,75.9,-0.2415,-0.0388,0.2027,0.145492,33.147,-439.087728,-439.078247,-439.077303,-439.123143,9
86918,CC1CC(OC=O)C1=O,5.2175,71.11,-0.2552,-0.0454,0.2099,0.133183,32.181,-458.990334,-458.981003,-458.980059,-459.025749,9
86919,CC1CN(CC=O)C1=O,3.0506,75.43,-0.2477,-0.0372,0.2105,0.145649,32.787,-439.117082,-439.107557,-439.106613,-439.152878,9
86920,CC1NC(CC=O)C1=O,3.4247,74.96,-0.2436,-0.0365,0.2071,0.145005,33.286,-439.089131,-439.07956,-439.078616,-439.125104,9
86921,CC1OC(CC=O)C1=O,2.8469,71.14,-0.2514,-0.0434,0.208,0.132274,32.423,-458.970225,-458.960745,-458.959801,-459.006237,9
86922,CN1CC(CC=O)C1=O,5.1305,75.22,-0.2459,-0.0224,0.2236,0.146045,32.652,-439.116396,-439.106822,-439.105878,-439.151995,9
86923,CN1CC(NC=O)C1=O,2.4036,72.38,-0.2549,0.0149,0.2698,0.135643,31.86,-455.188678,-455.17933,-455.178386,-455.224247,9
86924,CN1CC(OC=N)C1=O,3.8596,73.82,-0.2487,0.0107,0.2594,0.135159,31.769,-455.15435,-455.145016,-455.144071,-455.189562,9
86925,CN1CC(OC=O)C1=O,5.5492,69.04,-0.2622,-0.0021,0.2601,0.122763,30.848,-475.056534,-475.047311,-475.046367,-475.091858,9
86926,OC1CC(CC=O)C1=O,2.3677,69.95,-0.2522,-0.0411,0.2111,0.133006,32.723,-458.97012,-458.960692,-458.959748,-459.005535,9
86927,OC1CC(NC=O)C1=O,1.7875,68.36,-0.257,-0.0423,0.2147,0.122802,31.806,-475.043579,-475.034509,-475.033565,-475.078555,9
86928,OC1CC(OC=N)C1=O,2.8376,68.61,-0.2499,-0.0496,0.2003,0.121936,31.933,-475.007609,-474.998389,-474.997444,-475.042666,9
86929,OC1CC(OC=O)C1=O,3.8005,63.81,-0.2636,-0.0566,0.2071,0.109707,30.935,-494.909943,-494.900932,-494.899988,-494.944734,9
86930,OC1CN(CC=O)C1=N,3.5472,73.23,-0.2272,-0.0309,0.1963,0.133766,32.817,-455.130157,-455.120525,-455.11958,-455.166645,9
86931,OC1CN(CC=O)C1=O,2.2454,68.17,-0.251,-0.0408,0.2103,0.122054,31.57,-475.036188,-475.02688,-475.025936,-475.071882,9
86932,CC1C(CN1C)NC=O,3.9304,82.6,-0.2222,0.028,0.2502,0.181639,35.734,-420.414391,-420.404482,-420.403538,-420.449896,9
86933,CC1C(CN1C)OC=O,3.4067,78.84,-0.2283,0.0059,0.2341,0.168651,34.737,-440.286101,-440.276291,-440.275346,-440.321678,9
86934,CC1C(O)CC1CC=O,3.6716,79.57,-0.2404,-0.0154,0.225,0.180334,36.152,-424.222825,-424.212878,-424.211933,-424.258318,9
86935,CC1C(O)CC1NC=O,4.4077,77.34,-0.2416,0.0377,0.2793,0.170658,34.91,-440.300239,-440.290812,-440.289868,-440.334879,9
86936,CC1C(O)CC1OC=N,3.9625,78.02,-0.2555,0.0136,0.269,0.169754,34.929,-440.26934,-440.25979,-440.258846,-440.304348,9
86937,CC1C(O)CC1OC=O,3.9289,73.36,-0.2628,0.001,0.2637,0.157339,34.062,-460.172516,-460.163101,-460.162157,-460.207702,9
86938,CC1C(O)CN1CC=O,2.9997,76.7,-0.2228,-0.0221,0.2007,0.16809,35.535,-440.25998,-440.250012,-440.249067,-440.29562,9
86939,CC1CC(CC=O)C1C,2.8924,86.86,-0.2453,-0.0177,0.2276,0.204045,37.295,-388.298482,-388.288339,-388.287395,-388.334263,9
86940,CC1CC(CC=O)C1O,1.7293,79.2,-0.2485,-0.0213,0.2272,0.180554,36.033,-424.224445,-424.214512,-424.213568,-424.260154,9
86941,CC1CC(NC=O)C1C,3.6977,84.57,-0.2459,0.0319,0.2778,0.193721,36.622,-404.374852,-404.3649,-404.363955,-404.410439,9
86942,CC1CC(NC=O)C1O,2.6721,77.9,-0.2454,0.0282,0.2737,0.170284,35.255,-440.302422,-440.292704,-440.29176,-440.337841,9
86943,CC1CC(OC=N)C1O,2.5703,77.29,-0.2503,0.0186,0.2688,0.169898,34.936,-440.271187,-440.261656,-440.260712,-440.306117,9
86944,CC1CC(OC=O)C1C,4.0753,80.97,-0.2752,0.0108,0.286,0.18085,35.52,-424.247983,-424.238174,-424.237229,-424.283439,9
86945,CC1CC(OC=O)C1O,3.5587,72.86,-0.2672,0.0009,0.2681,0.157492,34.049,-460.173946,-460.164486,-460.163541,-460.209542,9
86946,CC1CN(CC=O)C1C,2.9231,84.05,-0.226,-0.0224,0.2036,0.191827,36.556,-404.338963,-404.328889,-404.327944,-404.37453,9
86947,CC1OC(CC=O)C1C,3.8444,79.84,-0.2441,-0.0196,0.2245,0.179894,35.862,-424.226155,-424.216046,-424.215102,-424.262635,9
86948,CC1OC(CC=O)C1O,3.2152,72.99,-0.2481,-0.0243,0.2238,0.156312,34.6,-460.151506,-460.141621,-460.140677,-460.188048,9
86949,OC1CC(CC=O)C1O,3.3025,72.48,-0.2479,-0.0202,0.2277,0.157084,34.549,-460.152749,-460.143088,-460.142144,-460.188508,9
86950,OC1CC(NC=O)C1O,3.9123,70.06,-0.2438,0.0335,0.2773,0.147104,33.508,-476.229755,-476.220562,-476.219618,-476.264517,9
86951,OC1CC(OC=N)C1O,2.4879,68.44,-0.2464,0.005,0.2513,0.148203,31.859,-476.203443,-476.195182,-476.194237,-476.236037,9
86952,OC1CC(OC=O)C1O,4.0521,65.4,-0.2685,0.0009,0.2694,0.134903,31.868,-496.100977,-496.092425,-496.091481,-496.134369,9
86953,CC1CC(CC=O)C=C1,2.9337,85.9,-0.2438,-0.0206,0.2232,0.181555,34.322,-387.117849,-387.108462,-387.107518,-387.153195,9
86954,CC1CC(NC=O)C=C1,3.7225,83.87,-0.2406,0.0101,0.2507,0.171603,33.463,-403.193037,-403.183967,-403.183023,-403.227854,9
86955,CC1CC(OC=O)C=C1,4.4225,80.22,-0.2597,-0.0006,0.259,0.158677,32.385,-423.065642,-423.056726,-423.055782,-423.100434,9
86956,CC1OC(CC=O)C=C1,3.842,78.79,-0.2387,-0.0183,0.2203,0.157361,32.932,-423.043303,-423.034126,-423.033182,-423.078579,9
86957,CC1OC(OC=N)C=C1,3.1836,76.72,-0.2607,-0.0031,0.2576,0.146871,31.808,-439.093298,-439.084502,-439.083558,-439.12781,9
86958,CC1OC(OC=O)C=C1,4.4953,72.16,-0.2645,-0.0098,0.2547,0.13459,30.845,-458.996273,-458.987646,-458.986702,-459.03069,9
86959,OC1CC(CC=O)C=C1,1.458,78.31,-0.2493,-0.026,0.2233,0.158237,32.997,-423.042088,-423.033006,-423.032062,-423.077306,9
86960,OC1CC(NC=O)C=C1,4.4593,75.77,-0.2437,-0.0073,0.2364,0.148557,31.844,-439.116656,-439.108037,-439.107093,-439.150884,9
86961,OC1CC(OC=N)C=C1,3.966,76.69,-0.2599,-0.0096,0.2503,0.147695,31.877,-439.08566,-439.076895,-439.075951,-439.120887,9
86962,OC1CC(OC=O)C=C1,3.8582,72.25,-0.2701,-0.0166,0.2535,0.135433,30.93,-458.989336,-458.980737,-458.979792,-459.024433,9
86963,CC1CC(CC=C1)C#C,0.5374,89.21,-0.2386,0.0259,0.2645,0.182791,35.015,-349.944779,-349.935823,-349.934878,-349.978121,9
86964,CC1CC(CC=C1)C#N,3.8696,84.04,-0.2523,0.012,0.2644,0.172631,32.88,-366.054017,-366.045427,-366.044483,-366.087219,9
86965,CC1CC(OC=N1)C#C,1.951,78.01,-0.2495,0.0182,0.2677,0.14756,32.315,-401.930039,-401.921533,-401.920588,-401.963198,9
86966,CC1CC(OC=N1)C#N,3.4144,72.99,-0.2661,-0.0007,0.2654,0.137103,30.375,-418.034718,-418.026532,-418.025588,-418.067749,9
86967,CC1NC(CC=C1)C#N,3.1192,81.11,-0.2451,0.0108,0.2559,0.161184,32.365,-382.092759,-382.08428,-382.083336,-382.125818,9
86968,CC1OC(CC=C1)C#C,1.0638,82.37,-0.2454,0.0192,0.2645,0.158513,33.585,-385.863541,-385.854824,-385.85388,-385.896717,9
86969,CC1OC(CC=C1)C#N,3.4383,77.38,-0.2612,0.0038,0.2649,0.148159,31.598,-401.970863,-401.962464,-401.96152,-402.00393,9
86970,OC1CC(CC=C1)C#C,1.924,81.67,-0.2455,0.0119,0.2575,0.159434,33.732,-385.868563,-385.859912,-385.858967,-385.901651,9
86971,OC1CC(CC=C1)C#N,3.1475,76.6,-0.2606,0.005,0.2657,0.148951,31.797,-401.975958,-401.96754,-401.966596,-402.009068,9
86972,CC1CC(CC=C1)C=O,2.7525,85.07,-0.2438,-0.0195,0.2243,0.182861,33.834,-387.122653,-387.113653,-387.112709,-387.156811,9
86973,CC1CC(OC=N1)C=O,3.461,73.04,-0.2514,-0.0366,0.2148,0.147379,31.13,-439.108793,-439.100339,-439.099394,-439.142246,9
86974,CC1CN(CC=C1)C=O,3.8744,83.07,-0.2389,0.0126,0.2515,0.172329,32.596,-403.193187,-403.18455,-403.183606,-403.22674,9
86975,CC1OC(CC=C1)C=O,2.8466,77.67,-0.2519,-0.0268,0.2251,0.158132,32.627,-423.043569,-423.034761,-423.033817,-423.077461,9
86976,OC1CC(CC=C1)C=O,2.9787,77.87,-0.2497,-0.0245,0.2251,0.159264,32.683,-423.047758,-423.038954,-423.03801,-423.08186,9
86977,OC1CN(CC=C1)C=O,3.2881,75.62,-0.2438,-0.0023,0.2415,0.148896,31.34,-439.116563,-439.108231,-439.107287,-439.149812,9
86978,CC1CC(C1)NCC#N,4.4266,84.5,-0.24,0.0247,0.2647,0.182549,35.191,-383.264758,-383.255063,-383.254119,-383.300337,9
86979,CC1CC(C1)OCC#C,1.3075,86.29,-0.2491,0.0356,0.2847,0.179938,36.375,-387.035293,-387.025362,-387.024418,-387.070881,9
86980,CC1CC(C1)OCC#N,3.1583,79.53,-0.2734,0.013,0.2863,0.169985,34.227,-403.142602,-403.133157,-403.132213,-403.177888,9
86981,CC1CC(CCC#C)C1,0.9741,93.09,-0.2555,0.0597,0.3152,0.204234,37.95,-351.122252,-351.112085,-351.11114,-351.157973,9
86982,CC1CC(CCC#C)O1,1.9752,85.68,-0.2459,0.0604,0.3064,0.180376,36.309,-387.050923,-387.041004,-387.04006,-387.086672,9
86983,CC1CC(CCC#N)C1,4.4104,87.94,-0.2967,0.0394,0.336,0.194114,35.792,-367.2314,-367.221625,-367.220681,-367.266919,9
86984,CC1CC(CCC#N)O1,4.9017,80.57,-0.2589,0.0403,0.2992,0.170244,34.152,-403.160064,-403.150539,-403.149595,-403.195614,9
86985,CC1CN(C1)CCC#N,4.4722,85.08,-0.2288,0.0382,0.267,0.182422,34.707,-383.26657,-383.256941,-383.255997,-383.301888,9
86986,CN1CC(C1)NCC#N,3.7574,81.94,-0.2243,0.0209,0.2452,0.170909,34.087,-399.298869,-399.28934,-399.288396,-399.334219,9
86987,CN1CC(C1)OCC#C,0.7963,83.6,-0.2159,0.0312,0.2471,0.168279,35.265,-403.068766,-403.058967,-403.058023,-403.104366,9
86988,CN1CC(C1)OCC#N,2.8357,77.01,-0.221,0.0077,0.2287,0.15834,33.117,-419.175902,-419.166596,-419.165652,-419.211096,9
86989,OC1CC(C1)NCC#N,4.3374,76.95,-0.2442,0.0209,0.265,0.158991,34.037,-419.187488,-419.178116,-419.177172,-419.22265,9
86990,OC1CC(C1)OCC#C,2.2497,78.76,-0.2537,0.0322,0.2859,0.156553,35.088,-422.958945,-422.949419,-422.948475,-422.994027,9
86991,OC1CC(C1)OCC#N,3.9332,72.45,-0.265,0.0078,0.2728,0.146296,33.084,-439.065666,-439.056499,-439.055555,-439.100864,9
86992,OC1CC(CCC#C)C1,1.8668,85.74,-0.2532,0.0584,0.3115,0.180695,36.771,-387.046589,-387.036673,-387.035729,-387.082115,9
86993,OC1CC(CCC#N)C1,4.963,80.63,-0.2663,0.0381,0.3044,0.170569,34.61,-403.155558,-403.146037,-403.145093,-403.190883,9
86994,C#CCCN1CC(C1)O,0.7832,82.67,-0.2265,0.0548,0.2813,0.169164,35.473,-403.081348,-403.071696,-403.070751,-403.116599,9
86995,C1C(CN1CCC#N)O,2.794,77.62,-0.2402,0.0336,0.2738,0.158928,33.398,-419.189672,-419.180378,-419.179434,-419.224783,9
86996,CC1CC(C1)OCC=O,2.9851,80.53,-0.2553,-0.0267,0.2286,0.179531,35.393,-424.216497,-424.206422,-424.205478,-424.253184,9
86997,CC1CC(CCC=O)C1,2.9682,88.34,-0.2465,-0.0177,0.2287,0.204166,36.697,-388.299979,-388.28981,-388.288866,-388.336421,9
86998,CC1CC(CCC=O)O1,3.7363,81.04,-0.246,-0.0171,0.229,0.180293,35.064,-424.228766,-424.218848,-424.217904,-424.265236,9
86999,CC1CC(CNC=O)C1,3.7849,85.14,-0.2486,0.0341,0.2827,0.194211,35.797,-404.372503,-404.362616,-404.361672,-404.408986,9
87000,CC1CC(CNC=O)O1,3.7978,78.05,-0.2463,0.0326,0.279,0.17043,34.035,-440.302089,-440.292504,-440.29156,-440.338323,9
87001,CC1CC(COC=N)O1,4.748,78.16,-0.248,0.0302,0.2782,0.169807,34.063,-440.267741,-440.258168,-440.257224,-440.303505,9
87002,CC1CC(COC=O)C1,4.2295,80.9,-0.2751,0.0112,0.2863,0.181382,34.667,-424.244259,-424.234573,-424.233628,-424.280321,9
87003,CC1CC(COC=O)O1,5.6009,73.38,-0.259,0.0134,0.2724,0.157529,33.073,-460.171348,-460.161944,-460.161,-460.207003,9
87004,CN1CC(C1)NCC=O,2.2959,81.98,-0.2189,-0.0267,0.1922,0.180935,35.114,-420.371592,-420.361664,-420.36072,-420.407742,9
87005,CN1CC(C1)OCC=O,2.2613,78.0,-0.2212,-0.0303,0.1909,0.167948,34.265,-440.249736,-440.239847,-440.238902,-440.286127,9
87006,OC1CC(C1)OCC=O,2.5051,72.75,-0.2465,-0.0322,0.2144,0.156407,34.036,-460.137959,-460.128502,-460.127558,-460.17366,9
87007,OC1CC(CCC=O)C1,3.191,80.99,-0.2467,-0.0187,0.228,0.180658,35.499,-424.224271,-424.214366,-424.213422,-424.260511,9
87008,OC1CC(CNC=O)C1,2.9117,77.65,-0.2493,0.032,0.2813,0.170654,34.618,-440.296996,-440.287352,-440.286408,-440.333593,9
87009,OC1CC(COC=N)C1,3.788,79.19,-0.2586,0.0238,0.2824,0.169838,34.591,-440.264694,-440.254898,-440.253954,-440.301436,9
87010,OC1CC(COC=O)C1,4.8615,73.77,-0.2674,0.0105,0.2778,0.15782,33.492,-460.168509,-460.15908,-460.158136,-460.204309,9
87011,C1C(CN1CCC=O)O,1.7413,77.75,-0.2319,-0.0253,0.2066,0.169019,34.287,-440.258205,-440.248546,-440.247602,-440.294133,9
87012,CC(=O)C1(CC1O)C#C,2.4205,77.33,-0.2364,-0.0284,0.208,0.132283,34.997,-421.802576,-421.793266,-421.792322,-421.836382,9
87013,CC(=O)C1(CC1O)C#N,1.7774,71.96,-0.265,-0.0458,0.2191,0.121973,32.868,-437.909017,-437.900044,-437.8991,-437.942721,9
87014,CC1CC1(C#C)C(C)=O,2.1052,83.61,-0.2428,-0.0146,0.2282,0.155383,36.924,-385.877062,-385.867014,-385.86607,-385.911959,9
87015,CC1CC1(C#C)C(N)=O,2.7525,79.95,-0.245,0.0257,0.2707,0.145353,36.43,-401.950054,-401.940249,-401.939305,-401.98443,9
87016,CC1CC1(C#N)C(C)=O,1.7229,78.23,-0.2654,-0.0319,0.2334,0.145153,34.762,-401.98456,-401.974866,-401.973922,-402.01931,9
87017,CC1CC1(C#N)C(N)=O,0.7307,74.57,-0.2674,0.007,0.2744,0.135158,34.245,-418.057354,-418.047938,-418.046994,-418.091541,9
87018,CC1NC1(C#C)C(C)=O,2.3077,80.15,-0.2494,-0.0279,0.2215,0.144165,35.895,-401.918473,-401.908628,-401.907683,-401.953064,9
87019,CC1NC1(C#C)C(N)=O,3.1517,76.44,-0.2487,0.0093,0.258,0.134189,35.352,-417.991874,-417.982328,-417.981384,-418.025954,9
87020,CC1NC1(C#N)C(C)=O,2.7718,74.92,-0.2774,-0.0461,0.2313,0.133772,33.844,-418.024297,-418.014779,-418.013835,-418.058761,9
87021,CC1NC1(C#N)C(N)=O,2.4622,71.19,-0.2752,-0.0102,0.2651,0.123825,33.283,-434.097556,-434.08836,-434.087416,-434.131487,9
87022,CC1OC1(C#C)C(C)=O,2.187,75.99,-0.2493,-0.0281,0.2212,0.130814,35.485,-421.793092,-421.783151,-421.782207,-421.828111,9
87023,CC1OC1(C#C)C(N)=N,2.0556,76.75,-0.2419,0.0092,0.2511,0.133388,35.507,-417.961701,-417.952245,-417.951301,-417.995675,9
87024,CC1OC1(C#C)C(N)=O,2.5299,71.99,-0.249,0.0023,0.2513,0.121132,34.685,-437.867414,-437.857971,-437.857027,-437.901525,9
87025,CC1OC1(C#N)C(C)=O,5.0902,70.77,-0.2718,-0.0483,0.2236,0.120365,33.502,-437.896818,-437.887181,-437.886237,-437.93178,9
87026,CC1OC1(C#N)C(N)=N,5.617,71.64,-0.2591,-0.0111,0.248,0.122968,33.539,-434.066637,-434.057493,-434.056548,-434.100465,9
87027,CC1OC1(C#N)C(N)=O,5.6177,66.84,-0.2711,-0.0195,0.2516,0.11069,32.701,-453.970973,-453.961853,-453.960909,-454.004944,9
87028,CN1CC1(C#C)C(C)=O,3.1489,80.33,-0.2341,-0.0239,0.2102,0.14329,36.045,-401.901146,-401.891222,-401.890278,-401.936197,9
87029,CN1CC1(C#C)C(N)=O,3.5967,76.05,-0.2354,0.0142,0.2495,0.13368,35.212,-417.975467,-417.965985,-417.965041,-418.009517,9
87030,CN1CC1(C#N)C(C)=O,0.9867,75.14,-0.2581,-0.042,0.2161,0.132998,33.948,-418.006879,-417.997313,-417.996368,-418.041669,9
87031,CN1CC1(C#N)C(N)=O,6.0067,70.8,-0.2585,-0.0064,0.2521,0.123406,33.14,-434.080879,-434.071752,-434.070808,-434.114725,9
87032,NC(=O)C1(CC1O)C#C,3.5539,73.49,-0.2351,0.0118,0.247,0.122375,34.28,-437.876411,-437.867438,-437.866494,-437.909706,9
87033,NC(=O)C1(CC1O)C#N,1.8043,68.14,-0.2618,-0.0064,0.2554,0.112135,32.117,-453.982658,-453.974067,-453.973123,-454.015777,9
87034,[NH3+]C1CC1(C#C)C([O-])=O,13.9586,75.61,-0.1807,-0.0196,0.1611,0.122469,33.206,-437.799858,-437.790819,-437.789875,-437.833744,9
87035,NC1CC1(C#N)C(N)=O,0.6541,72.18,-0.2452,0.008,0.2532,0.124221,34.003,-434.1017,-434.0924,-434.091456,-434.135701,9
87036,[NH3+]C1CC1(C#N)C([O-])=O,7.6207,80.15,-0.1936,-0.0312,0.1624,0.105265,31.208,-453.891206,-453.882439,-453.881495,-453.925725,9
87037,CC1CC1(C#C)C1CC1,0.7182,89.32,-0.2357,0.056,0.2917,0.180695,36.792,-349.898839,-349.889251,-349.888306,-349.933108,9
87038,CC1CC1(C#C)C1CO1,1.9057,82.35,-0.2431,0.0474,0.2905,0.15668,35.027,-385.821852,-385.812499,-385.811555,-385.855932,9
87039,CC1CC1(C#C)N1CC1,0.562,86.73,-0.2382,0.0414,0.2796,0.168624,35.911,-365.934986,-365.925559,-365.924615,-365.968904,9
87040,CC1CC1(C#N)C1CC1,4.1406,83.81,-0.2702,0.0383,0.3086,0.170508,34.606,-366.008036,-365.998793,-365.997849,-366.042309,9
87041,CC1CC1(C#N)C1CN1,3.49,80.55,-0.2492,0.0229,0.2721,0.159261,33.645,-382.049043,-382.039936,-382.038992,-382.083077,9
87042,CC1CC1(C#N)C1CO1,2.6489,76.52,-0.28,0.0242,0.3043,0.146554,32.841,-401.931444,-401.922465,-401.921521,-401.965321,9
87043,CC1CC1(C#N)N1CC1,2.8272,81.35,-0.2564,0.0235,0.2798,0.158368,33.807,-382.04286,-382.033755,-382.03281,-382.076707,9
87044,CC1NC1(C#C)C1CC1,1.8448,85.83,-0.2392,0.0437,0.2829,0.169111,35.97,-365.939984,-365.930532,-365.929588,-365.974094,9
87045,CC1NC1(C#C)C1CN1,0.4586,82.57,-0.2365,0.0303,0.2667,0.158099,34.881,-381.982782,-381.973498,-381.972554,-382.016761,9
87046,CC1NC1(C#C)C1CO1,1.3418,79.05,-0.2478,0.0337,0.2814,0.145112,34.189,-401.862098,-401.852878,-401.851934,-401.896129,9
87047,CC1NC1(C#N)C1CC1,4.8996,80.43,-0.2653,0.0245,0.2897,0.158855,33.857,-382.047699,-382.038593,-382.037648,-382.081705,9
87048,CC1NC1(C#N)C1CN1,4.1434,76.69,-0.2664,0.0163,0.2827,0.147617,32.92,-398.085269,-398.076261,-398.075316,-398.1194,9
87049,CC1NC1(C#N)C1CO1,3.6909,73.01,-0.2728,0.0121,0.2848,0.135095,32.03,-417.97059,-417.961745,-417.960801,-418.004394,9
87050,CC1OC1(C#C)C1CC1,1.6284,82.25,-0.2552,0.0267,0.2819,0.156463,35.16,-385.827188,-385.817854,-385.81691,-385.86116,9
87051,CC1OC1(C#C)C1CN1,2.3665,78.5,-0.2454,0.0174,0.2628,0.14542,34.089,-401.866231,-401.857067,-401.856123,-401.90011,9
87052,CC1OC1(C#C)C1CO1,2.7623,74.71,-0.2598,0.0181,0.2779,0.132413,33.448,-421.746246,-421.737118,-421.736174,-421.780231,9
87053,CC1OC1(C#N)C1CC1,3.819,76.98,-0.2868,0.0061,0.2929,0.146137,33.103,-401.932966,-401.923967,-401.923023,-401.966821,9
87054,CC1OC1(C#N)C1CN1,4.3808,73.27,-0.262,-0.0042,0.2578,0.134986,32.089,-417.970564,-417.961719,-417.960775,-418.004339,9
87055,CC1OC1(C#N)C1CO1,2.8347,69.48,-0.2856,-0.0031,0.2825,0.121997,31.447,-437.850559,-437.841745,-437.840801,-437.884472,9
87056,CN1CC1(C#C)C1CC1,0.7998,86.36,-0.2253,0.0359,0.2613,0.168845,35.806,-365.932189,-365.922796,-365.921851,-365.966133,9
87057,CN1CC1(C#C)C1CN1,2.434,82.43,-0.2312,0.029,0.2602,0.157983,34.634,-381.975199,-381.965991,-381.965046,-382.008958,9
87058,CN1CC1(C#C)C1CO1,2.3067,79.22,-0.2342,0.0304,0.2647,0.144838,34.054,-401.853046,-401.843883,-401.842939,-401.886911,9
87059,CN1CC1(C#N)C1CC1,2.869,81.08,-0.2499,0.0169,0.2668,0.158541,33.727,-382.03929,-382.030209,-382.029265,-382.073201,9
87060,CN1CC1(C#N)C1CN1,2.5867,77.12,-0.2499,0.0086,0.2585,0.147705,32.546,-398.08116,-398.072299,-398.071355,-398.114775,9
87061,CN1CC1(C#N)C1CO1,3.7901,74.01,-0.2594,0.0103,0.2697,0.134511,31.992,-417.959083,-417.950237,-417.949293,-417.992888,9
87062,NC1CC1(C#N)N1CC1,2.1034,77.98,-0.2355,0.0192,0.2547,0.147434,33.462,-398.085728,-398.076708,-398.075764,-398.119534,9
87063,OC1CC1(C#C)C1CC1,1.4957,81.96,-0.2395,0.0395,0.2789,0.156766,35.63,-385.821353,-385.811954,-385.81101,-385.855674,9
87064,OC1CC1(C#C)C1CN1,0.7582,78.55,-0.2344,0.0367,0.2711,0.145866,34.534,-401.862887,-401.853692,-401.852748,-401.896773,9
87065,OC1CC1(C#C)C1CO1,1.2705,74.94,-0.2443,0.0405,0.2848,0.132824,33.879,-421.743401,-421.734213,-421.733269,-421.777509,9
87066,OC1CC1(C#C)N1CC1,1.6428,79.3,-0.237,0.0369,0.2739,0.144947,34.685,-401.856215,-401.847023,-401.846079,-401.890004,9
87067,OC1CC1(C#N)C1CC1,3.6817,76.46,-0.2586,0.0215,0.2801,0.146447,33.592,-401.928206,-401.919056,-401.918112,-401.962734,9
87068,OC1CC1(C#N)C1CN1,3.0418,73.41,-0.251,0.0202,0.2712,0.135678,32.322,-417.969636,-417.960868,-417.959923,-418.003319,9
87069,OC1CC1(C#N)C1CO1,4.0505,69.83,-0.2717,0.0239,0.2957,0.122806,31.573,-437.850343,-437.841647,-437.840703,-437.884108,9
87070,OC1CC1(C#N)N1CC1,2.5228,74.03,-0.2542,0.0074,0.2616,0.134395,32.801,-417.96168,-417.952698,-417.951754,-417.995567,9
87071,CC1(CC1O)C#CC#C,2.189,94.34,-0.2286,-0.0105,0.2181,0.132444,36.208,-384.621437,-384.611602,-384.610657,-384.656097,9
87072,CC1(CC1O)C#CC#N,6.1083,86.82,-0.2629,-0.0369,0.2259,0.122421,33.782,-400.722657,-400.713233,-400.712288,-400.757193,9
87073,CC1CC1(C)C#CC#C,1.6838,102.21,-0.2251,-0.0079,0.2172,0.156185,37.402,-348.699295,-348.689191,-348.688247,-348.734207,9
87074,CC1CC1(C)C#CC#N,5.9822,94.6,-0.259,-0.0341,0.2249,0.146204,34.957,-364.800937,-364.791254,-364.79031,-364.835724,9
87075,CC1CC1(O)C#CC#C,1.2014,95.25,-0.23,-0.0208,0.2092,0.132463,36.073,-384.621901,-384.612142,-384.611198,-384.656509,9
87076,CC1CC1(O)C#CC#N,5.0741,87.67,-0.2627,-0.047,0.2158,0.122368,33.708,-400.722281,-400.712931,-400.711987,-400.756758,9
87077,CC1NC1(C)C#CC#C,0.9644,98.91,-0.2296,-0.0192,0.2104,0.144662,36.647,-364.743113,-364.733083,-364.732139,-364.778076,9
87078,CC1NC1(C)C#CC#N,4.5456,91.42,-0.2587,-0.0457,0.213,0.134633,34.216,-380.843345,-380.83374,-380.832796,-380.878164,9
87079,CC1OC1(C)C#CC#C,1.9215,93.95,-0.2426,-0.0252,0.2174,0.131672,35.95,-384.624314,-384.614358,-384.613414,-384.659306,9
87080,CC1OC1(C)C#CC#N,5.2807,86.28,-0.2798,-0.052,0.2278,0.121605,33.57,-400.723733,-400.714188,-400.713244,-400.758581,9
87081,CN1CC1(C)C#CC#C,2.0385,98.46,-0.2293,-0.0131,0.2163,0.144113,36.463,-364.72803,-364.718071,-364.717127,-364.762872,9
87082,CN1CC1(C)C#CC#N,6.2147,90.69,-0.2522,-0.0392,0.2131,0.134077,34.088,-380.828787,-380.819236,-380.818291,-380.863493,9
87083,NC1(CC1O)C#CC#N,4.4549,84.75,-0.2526,-0.0468,0.2057,0.112199,32.565,-416.770129,-416.76126,-416.760316,-416.804057,9
87084,OC1CC1(O)C#CC#C,2.1826,87.6,-0.2338,-0.0281,0.2057,0.108907,34.663,-420.543635,-420.534313,-420.533369,-420.577754,9
87085,OC1CC1(O)C#CC#N,4.6875,80.29,-0.263,-0.0546,0.2084,0.0988,32.29,-436.643217,-436.634311,-436.633367,-436.67719,9
87086,CC1(CC1O)C#CC=O,4.1278,84.32,-0.2584,-0.0553,0.2031,0.132553,34.8,-421.788494,-421.7785,-421.777555,-421.824251,9
87087,CC1CC1(C)C#CC=O,4.6397,92.52,-0.2553,-0.0524,0.2029,0.156189,36.034,-385.866511,-385.85622,-385.855276,-385.90261,9
87088,CC1CC1(O)C#CC=O,3.9244,85.9,-0.2565,-0.0594,0.1971,0.132425,34.781,-421.788864,-421.778945,-421.778001,-421.824445,9
87089,CC1NC1(C)C#CC=O,3.4737,89.49,-0.2535,-0.0625,0.1911,0.144717,35.249,-401.909372,-401.899189,-401.898245,-401.945445,9
87090,CC1OC1(C)C#CC=O,3.3438,83.82,-0.2687,-0.0665,0.2022,0.131632,34.628,-421.79029,-421.780129,-421.779185,-421.826588,9
87091,CN1CC1(C)C#CC=O,4.4076,88.34,-0.2453,-0.0587,0.1866,0.144119,35.134,-401.894613,-401.884462,-401.883518,-401.930755,9
87092,OC1CC1(O)C#CC=O,3.3792,78.34,-0.258,-0.064,0.194,0.108867,33.369,-457.710228,-457.700752,-457.699808,-457.745299,9
87093,CC1(CC1O)C(=O)C#C,2.2443,77.34,-0.2606,-0.0575,0.2031,0.132007,35.441,-421.789596,-421.779824,-421.77888,-421.824387,9
87094,CC1(CC1O)C(=O)C#N,4.964,72.13,-0.2875,-0.0843,0.2033,0.121335,33.682,-437.890743,-437.881208,-437.880264,-437.92551,9
87095,CC1CC1(C)C(=O)C#C,2.8246,84.66,-0.2576,-0.0549,0.2027,0.155785,36.588,-385.867273,-385.857291,-385.856347,-385.902227,9
87096,CC1CC1(C)C(=O)C#N,4.4637,79.29,-0.2859,-0.0813,0.2046,0.145191,34.806,-401.96894,-401.959231,-401.958287,-402.003813,9
87097,CC1CC1(O)C(=O)C#C,2.4723,78.16,-0.2543,-0.0605,0.1938,0.131923,35.488,-421.79217,-421.782414,-421.78147,-421.82688,9
87098,CC1CC1(O)C(=O)C#N,4.2617,72.86,-0.2817,-0.0864,0.1954,0.121414,33.605,-437.893139,-437.883754,-437.88281,-437.927573,9
87099,CC1NC1(C)C(=O)C#C,2.7554,81.61,-0.2536,-0.0658,0.1878,0.144588,35.64,-401.912544,-401.902703,-401.901759,-401.947329,9
87100,CC1NC1(C)C(=O)C#N,3.152,76.49,-0.2733,-0.0929,0.1804,0.133918,33.887,-418.012538,-418.002967,-418.002023,-418.047228,9
87101,CC1OC1(C)C(=O)C#C,2.5516,76.59,-0.2591,-0.064,0.1951,0.131293,35.249,-421.792142,-421.782206,-421.781262,-421.82728,9
87102,CC1OC1(C)C(=O)C#N,4.4316,71.6,-0.2869,-0.092,0.195,0.120688,33.48,-437.892405,-437.882767,-437.881822,-437.92733,9
87103,CN1CC1(C)C(=O)C#C,3.7076,81.04,-0.2345,-0.0606,0.1739,0.143628,35.778,-401.892875,-401.88298,-401.882036,-401.928103,9
87104,CN1CC1(C)C(=O)C#N,4.6418,75.86,-0.2536,-0.0883,0.1652,0.133062,33.98,-417.993863,-417.984285,-417.983341,-418.028795,9
87105,OC1CC1(O)C(=O)C#C,3.0029,71.71,-0.2432,-0.069,0.1742,0.108508,33.853,-457.714023,-457.704815,-457.703871,-457.748053,9
87106,OC1CC1(O)C(=O)C#N,4.96,66.48,-0.2694,-0.0842,0.1852,0.098079,31.91,-473.81431,-473.805487,-473.804542,-473.848127,9
87107,CC1(CC1O)C(=O)C=O,2.5432,71.24,-0.2478,-0.0913,0.1565,0.132113,34.355,-458.962548,-458.952825,-458.951881,-458.997915,9
87108,CC1CC1(C)C(=O)C=O,1.9396,78.33,-0.2454,-0.0887,0.1567,0.15592,35.48,-423.040423,-423.030503,-423.029559,-423.076011,9
87109,CC1CC1(O)C(=O)C=O,0.5771,72.03,-0.2477,-0.1011,0.1466,0.132418,33.998,-458.968299,-458.958923,-458.957979,-459.002676,9
87110,CC1NC1(C)C(=O)C=O,0.8126,75.13,-0.2581,-0.0991,0.159,0.144647,34.607,-439.085464,-439.075633,-439.074688,-439.12074,9
87111,CC1OC1(C)C(=O)C=O,2.0441,70.06,-0.2492,-0.1008,0.1484,0.131154,34.353,-458.96065,-458.950668,-458.949724,-458.996259,9
87112,CN1CC1(C)C(=O)C=O,2.0842,73.96,-0.2336,-0.0919,0.1417,0.143647,34.863,-439.067962,-439.058014,-439.057069,-439.103146,9
87113,OC1CC1(O)C(=O)C=O,5.3769,64.4,-0.24,-0.091,0.149,0.108407,32.867,-494.883213,-494.873934,-494.87299,-494.918218,9
87114,CC(C)(C)C1(C)CC1O,1.372,88.34,-0.2517,0.0756,0.3273,0.2262,42.588,-389.479807,-389.46905,-389.468106,-389.514058,9
87115,CC(C)(C)C1(O)CC1O,1.2093,81.38,-0.2465,0.0684,0.3148,0.202099,41.641,-425.408766,-425.398073,-425.397129,-425.443287,9
87116,CC(C)(O)C1(C)CC1O,2.7734,81.19,-0.2481,0.0653,0.3134,0.2029,41.111,-425.413264,-425.402883,-425.401939,-425.447195,9
87117,CC(C)(O)C1(O)CC1O,1.5425,74.68,-0.2384,0.0636,0.302,0.178542,40.297,-461.340221,-461.329824,-461.32888,-461.374459,9
87118,CC1CC1(C)C(C)(C)C,0.1087,95.36,-0.2548,0.0757,0.3305,0.249458,44.026,-353.557284,-353.546013,-353.545069,-353.592433,9
87119,CC1CC1(C)C(C)(C)O,1.2315,88.58,-0.2531,0.0667,0.3198,0.225617,42.976,-389.491896,-389.480743,-389.479799,-389.527043,9
87120,CC1CC1(O)C(C)(C)C,1.231,88.59,-0.2499,0.0677,0.3176,0.225416,43.033,-389.489275,-389.478145,-389.4772,-389.524446,9
87121,CC1CC1(O)C(C)(C)O,2.1662,81.71,-0.2451,0.0603,0.3054,0.201718,41.923,-425.421102,-425.410189,-425.409245,-425.455914,9
87122,CC1NC1(C)C(C)(C)O,2.624,85.24,-0.2301,0.0597,0.2898,0.214135,42.3,-405.5391,-405.527897,-405.526953,-405.574574,9
87123,CC1OC1(C)C(C)(C)C,1.6447,88.42,-0.2531,0.0787,0.3317,0.225249,42.596,-389.491483,-389.48035,-389.479406,-389.526628,9
87124,CC1OC1(C)C(C)(C)O,1.897,81.42,-0.253,0.0783,0.3313,0.201615,41.192,-425.428011,-425.417159,-425.416215,-425.462959,9
87125,CN1CC1(C)C(C)(C)C,1.0621,92.52,-0.2197,0.0784,0.298,0.237648,43.034,-369.594217,-369.583066,-369.582121,-369.629431,9
87126,CN1CC1(C)C(C)(C)O,1.8325,85.32,-0.2222,0.0685,0.2907,0.213985,41.945,-405.523981,-405.513094,-405.51215,-405.558796,9
87127,CC1(CC1)C1(C)CC1O,1.5651,84.67,-0.2285,0.0832,0.3118,0.20361,39.177,-388.263062,-388.252972,-388.252027,-388.297318,9
87128,CC1(CC1)C1(O)CC1O,1.3293,78.81,-0.2377,0.0696,0.3073,0.18029,37.672,-424.186715,-424.177143,-424.176199,-424.220642,9
87129,CC1(CC1O)C1(O)CC1,0.8122,78.73,-0.2396,0.0737,0.3133,0.180113,37.805,-424.18859,-424.178882,-424.177938,-424.222956,9
87130,CC1(CN1)C1(C)CC1O,2.6465,81.5,-0.2193,0.0728,0.2921,0.193269,37.42,-404.310754,-404.301211,-404.300267,-404.344475,9
87131,CC1(CN1)C1(O)CC1O,3.3145,74.54,-0.2242,0.0723,0.2965,0.169374,36.397,-440.236329,-440.22702,-440.226076,-440.269804,9
87132,CC1(CO1)C1(C)CC1O,2.6553,77.69,-0.2291,0.0855,0.3146,0.179913,37.18,-424.19469,-424.185017,-424.184073,-424.228616,9
87133,CC1(CO1)C1(O)CC1O,1.8826,70.51,-0.2285,0.0659,0.2945,0.156154,36.105,-460.118028,-460.108601,-460.107657,-460.151735,9
87134,CC1CC1(C)C1(C)CC1,0.1675,92.43,-0.2472,0.086,0.3332,0.227332,40.248,-352.34117,-352.330799,-352.329855,-352.375936,9
87135,CC1CC1(C)C1(C)CO1,1.8202,85.16,-0.2528,0.0834,0.3362,0.203195,38.705,-388.267324,-388.257105,-388.256161,-388.302127,9
87136,CC1CC1(C)C1(O)CC1,1.2788,85.46,-0.2439,0.0729,0.3167,0.203401,39.22,-388.266893,-388.256721,-388.255777,-388.301551,9
87137,CC1CC1(O)C1(C)CC1,1.3751,85.52,-0.2415,0.0676,0.3091,0.203446,39.134,-388.268881,-388.258749,-388.257805,-388.303484,9
87138,CC1CC1(O)C1(C)CN1,2.2919,82.45,-0.2305,0.0629,0.2934,0.19263,38.023,-404.311386,-404.301521,-404.300577,-404.345946,9
87139,CC1CC1(O)C1(C)CO1,1.6117,78.83,-0.2391,0.0781,0.3173,0.180175,36.96,-424.19804,-424.188468,-424.187524,-424.231901,9
87140,CC1CC1(O)C1(O)CC1,0.2718,78.45,-0.2422,0.0639,0.306,0.179831,37.844,-424.194816,-424.184928,-424.183984,-424.229164,9
87141,CC1NC1(C)C1(C)CN1,1.4023,85.39,-0.2429,0.069,0.3119,0.204557,38.695,-384.427678,-384.41741,-384.416465,-384.462848,9
87142,CC1NC1(C)C1(C)CO1,2.4902,81.81,-0.2442,0.0743,0.3185,0.191599,37.993,-404.311717,-404.301532,-404.300588,-404.346952,9
87143,CC1NC1(C)C1(O)CC1,2.2207,82.5,-0.2305,0.0655,0.296,0.192462,38.18,-404.31233,-404.302373,-404.301429,-404.347259,9
87144,CC1OC1(C)C1(C)CC1,1.7435,85.51,-0.2557,0.089,0.3447,0.202887,38.91,-388.275702,-388.265408,-388.264464,-388.310477,9
87145,CC1OC1(C)C1(C)CN1,2.5848,81.86,-0.2434,0.0784,0.3218,0.191431,38.16,-404.313162,-404.302885,-404.301941,-404.348219,9
87146,CC1OC1(C)C1(C)CO1,2.6394,78.29,-0.249,0.0848,0.3338,0.178657,37.413,-424.199586,-424.189417,-424.188472,-424.234605,9
87147,CC1OC1(C)C1(O)CC1,1.4896,78.49,-0.2495,0.0691,0.3185,0.17907,37.857,-424.199535,-424.189484,-424.18854,-424.234081,9
87148,CN1CC1(C)C1(C)CC1,1.0715,89.46,-0.221,0.084,0.305,0.215428,39.345,-368.374729,-368.364496,-368.363552,-368.409347,9
87149,CN1CC1(C)C1(C)CN1,2.7378,85.84,-0.2232,0.0794,0.3026,0.204345,38.365,-384.423002,-384.412905,-384.411961,-384.45741,9
87150,CN1CC1(C)C1(C)CO1,1.421,82.11,-0.228,0.0836,0.3117,0.191213,37.855,-404.301423,-404.29135,-404.290406,-404.33597,9
87151,CN1CC1(C)C1(O)CC1,2.6222,83.03,-0.222,0.0784,0.3004,0.19223,37.636,-404.304957,-404.295296,-404.294352,-404.338892,9
87152,OC1CC1(O)C1(O)CC1,1.8818,71.72,-0.2305,0.0547,0.2852,0.156557,36.284,-460.115438,-460.106128,-460.105184,-460.149258,9
87153,CC1(CC1O)C1CCC1,1.2995,86.15,-0.247,0.0816,0.3285,0.205205,37.018,-388.263722,-388.254087,-388.253143,-388.298241,9
87154,CC1(CC1O)C1CCO1,1.4869,78.59,-0.2433,0.0792,0.3225,0.181323,35.324,-424.190372,-424.18093,-424.179986,-424.224636,9
87155,CC1(CC1O)C1COC1,2.9417,78.28,-0.2419,0.0755,0.3174,0.181334,35.178,-424.181438,-424.171877,-424.170933,-424.216935,9
87156,CC1CC1(C)C1CCC1,0.1476,93.07,-0.2499,0.0861,0.3359,0.228673,38.292,-352.341165,-352.331248,-352.330303,-352.375685,9
87157,CC1CC1(C)C1CCO1,1.6102,85.63,-0.2414,0.0843,0.3257,0.204809,36.577,-388.267333,-388.257537,-388.256592,-388.302087,9
87158,CC1CC1(C)C1COC1,1.9716,85.24,-0.2419,0.0791,0.321,0.204944,36.423,-388.258956,-388.249195,-388.248251,-388.293841,9
87159,CC1CC1(O)C1CCC1,1.2702,86.03,-0.246,0.0744,0.3204,0.204931,37.178,-388.26798,-388.258287,-388.257342,-388.302424,9
87160,CC1CC1(O)C1CCO1,1.0455,78.51,-0.2411,0.0693,0.3104,0.181105,35.419,-424.192595,-424.18307,-424.182126,-424.227163,9
87161,CC1CC1(O)C1COC1,0.696,78.29,-0.2464,0.062,0.3083,0.181167,35.299,-424.185314,-424.175808,-424.174863,-424.219911,9
87162,CC1NC1(C)C1CCO1,1.3914,83.04,-0.2391,0.0688,0.3079,0.193454,35.789,-404.310441,-404.300704,-404.29976,-404.345597,9
87163,CC1OC1(C)C1CCC1,1.6895,86.07,-0.2539,0.0871,0.341,0.204459,36.854,-388.274804,-388.265009,-388.264065,-388.309384,9
87164,CC1OC1(C)C1CCO1,3.2071,78.41,-0.239,0.0761,0.315,0.180423,35.217,-424.195066,-424.185379,-424.184435,-424.229965,9
87165,CC1OC1(C)C1COC1,3.1857,78.34,-0.2417,0.075,0.3167,0.180637,35.06,-424.19131,-424.181683,-424.180739,-424.226024,9
87166,CN1CC1(C)C1CCC1,1.081,90.32,-0.2176,0.0834,0.301,0.216866,37.384,-368.3743,-368.36448,-368.363536,-368.409055,9
87167,CN1CC1(C)C1CCO1,0.9815,82.52,-0.2242,0.079,0.3032,0.193079,35.61,-404.298161,-404.288548,-404.287604,-404.332922,9
87168,CN1CC1(C)C1COC1,1.8485,82.25,-0.2259,0.0789,0.3048,0.193171,35.485,-404.292214,-404.282553,-404.281609,-404.327335,9
87169,OC1CC1(O)C1CCC1,2.2218,78.52,-0.2321,0.0643,0.2964,0.181559,35.565,-424.190306,-424.181114,-424.18017,-424.224313,9
87170,OC1CC1(O)C1CCO1,2.8339,71.01,-0.229,0.0452,0.2743,0.157833,33.789,-460.11332,-460.104282,-460.103338,-460.147427,9
87171,OC1CC1(O)C1COC1,2.6051,70.74,-0.2401,0.0592,0.2993,0.157735,33.722,-460.108177,-460.099146,-460.098202,-460.142451,9
87172,CC(=O)CC1(C)CC1O,3.5952,79.31,-0.2283,-0.005,0.2234,0.179359,38.058,-424.233975,-424.22367,-424.222726,-424.269552,9
87173,CC(=O)CC1(O)CC1O,4.1915,72.17,-0.24,-0.026,0.214,0.156156,36.063,-460.16463,-460.154991,-460.154047,-460.199137,9
87174,CC(=O)NC1(C)CC1O,3.9233,76.41,-0.2451,0.0185,0.2636,0.168925,36.687,-440.310196,-440.300221,-440.299277,-440.345561,9
87175,CC(=O)OC1(C)CC1O,2.5923,72.36,-0.2413,0.0079,0.2492,0.1551,36.678,-460.180274,-460.170007,-460.169063,-460.215866,9
87176,CC1(CC(N)=O)CC1O,4.1783,75.47,-0.2384,0.0279,0.2663,0.168625,37.803,-440.30776,-440.297339,-440.296395,-440.343753,9
87177,CC1(CC([O-])=O)CC1[NH3+],5.7001,75.19,-0.2416,0.0194,0.261,0.169872,36.526,-440.301913,-440.292095,-440.29115,-440.336714,9
87178,CC1(CC1O)NC(N)=O,3.5039,72.27,-0.2418,0.0533,0.2952,0.15824,36.822,-456.368529,-456.358749,-456.357805,-456.403003,9
87179,CC1(CC1O)OC(N)=O,2.9325,68.8,-0.2525,0.0563,0.3087,0.145076,36.107,-476.246945,-476.237158,-476.236214,-476.281506,9
87180,CC1CC1(C)CC(C)=O,2.6436,86.76,-0.2334,-0.0097,0.2237,0.202429,39.535,-388.30914,-388.29822,-388.297276,-388.346222,9
87181,CC1CC1(C)CC(N)=O,3.756,82.89,-0.2349,0.0339,0.2688,0.192467,39.074,-404.381931,-404.37136,-404.370415,-404.417634,9
87182,CC1CC1(C)NC(C)=O,3.4086,83.91,-0.2349,0.0359,0.2708,0.19149,39.101,-404.381361,-404.37051,-404.369566,-404.417787,9
87183,CC1CC1(C)NC(N)=O,3.3941,79.98,-0.2386,0.0584,0.297,0.18139,38.405,-420.443357,-420.433076,-420.432131,-420.478419,9
87184,CC1CC1(C)OC(C)=O,1.8219,79.81,-0.2561,0.0182,0.2743,0.178726,37.87,-424.261356,-424.250775,-424.249831,-424.297367,9
87185,CC1CC1(C)OC(N)=O,2.2923,76.07,-0.2555,0.0578,0.3133,0.16858,37.418,-440.325891,-440.315744,-440.314799,-440.36083,9
87186,CC1CC1([NH3+])CC([O-])=O,6.4564,75.8,-0.2409,0.0327,0.2736,0.17022,35.681,-440.31351,-440.30395,-440.303006,-440.348099,9
87187,CC1CC1(O)CC(C)=O,3.21,79.93,-0.2389,-0.0231,0.2158,0.179187,37.696,-424.242573,-424.232328,-424.231384,-424.278065,9
87188,CC1CC1(O)CC(N)=O,4.5704,76.46,-0.2315,0.0199,0.2515,0.169239,37.131,-440.315273,-440.305268,-440.304323,-440.350435,9
87189,CC1NC1(C)CC(C)=O,3.7382,83.42,-0.2328,-0.0141,0.2187,0.190688,38.865,-404.354813,-404.343992,-404.343048,-404.391336,9
87190,CC1NC1(C)CC(N)=O,3.9411,79.82,-0.2338,0.0248,0.2585,0.181036,38.23,-420.428211,-420.417683,-420.416739,-420.463965,9
87191,CC1[NH2+]C1(C)CC([O-])=O,6.1455,75.92,-0.2484,0.0243,0.2727,0.170024,35.341,-440.31242,-440.302861,-440.301917,-440.346932,9
87192,CC1OC1(C)CC(C)=O,2.9172,79.85,-0.2386,-0.0119,0.2267,0.178433,37.972,-424.242286,-424.23172,-424.230776,-424.278242,9
87193,CC1OC1(C)CC(N)=O,3.4947,75.97,-0.2382,0.0308,0.269,0.168581,37.172,-440.317062,-440.306855,-440.305911,-440.352683,9
87194,CN1CC1(C)CC(C)=O,1.6093,83.69,-0.223,-0.0099,0.2131,0.190142,38.778,-404.345599,-404.334771,-404.333827,-404.382325,9
87195,CN1CC1(C)CC(N)=O,2.3806,80.01,-0.2244,0.0319,0.2563,0.180428,38.192,-420.416616,-420.406034,-420.40509,-420.453019,9
87196,NC(=O)CC1(O)CC1O,5.3181,68.69,-0.2369,0.016,0.2529,0.146067,35.505,-476.237875,-476.228471,-476.227526,-476.272067,9
87197,[NH3+]C1(CC([O-])=O)CC1O,5.0113,68.29,-0.2438,0.0287,0.2725,0.147261,33.814,-476.237838,-476.228918,-476.227974,-476.271747,9
87198,NC1CC1([NH3+])CC([O-])=O,6.9547,72.36,-0.239,0.0324,0.2714,0.159894,34.818,-456.359267,-456.350072,-456.349128,-456.393324,9
87199,[NH3+]C1CC1(O)CC([O-])=O,5.7531,68.25,-0.2445,0.0269,0.2714,0.147571,33.516,-476.241359,-476.232542,-476.231598,-476.275228,9
87200,CC1(CC1O)OC1CC1,0.9932,79.77,-0.2354,0.0796,0.3151,0.179682,36.832,-424.180825,-424.171088,-424.170144,-424.215508,9
87201,CC1(CC2CC2)CC1O,1.1985,85.9,-0.2491,0.0797,0.3288,0.204364,38.031,-388.261281,-388.251284,-388.25034,-388.296356,9
87202,CC1(CC2CO2)CC1O,2.6978,79.39,-0.2538,0.0786,0.3324,0.180329,36.321,-424.185336,-424.17556,-424.174615,-424.220226,9
87203,CC1(CN2CC2)CC1O,2.1169,83.24,-0.2312,0.0776,0.3088,0.192494,36.999,-404.295903,-404.286048,-404.285104,-404.330716,9
87204,CC1CC1(C)CC1CC1,0.0493,93.69,-0.2527,0.088,0.3407,0.227894,39.301,-352.33899,-352.328674,-352.32773,-352.374214,9
87205,CC1CC1(C)CC1CO1,1.6962,86.52,-0.2511,0.0857,0.3367,0.203955,37.543,-388.261647,-388.251556,-388.250612,-388.296978,9
87206,CC1CC1(C)CN1CC1,1.0251,90.86,-0.2291,0.085,0.3141,0.216157,38.195,-368.372253,-368.362114,-368.36117,-368.407456,9
87207,CC1CC1(C)OC1CC1,0.9486,87.21,-0.235,0.0925,0.3275,0.203254,38.107,-388.258557,-388.24851,-388.247565,-388.293481,9
87208,CC1CC1(O)CC1CC1,1.3998,86.74,-0.2423,0.0818,0.3241,0.204359,38.036,-388.267338,-388.25738,-388.256436,-388.302115,9
87209,CC1CC1(O)CC1CO1,2.7168,79.51,-0.2451,0.0678,0.3129,0.18024,36.307,-424.189267,-424.179506,-424.178562,-424.224199,9
87210,CC1CC1(O)CN1CC1,1.0029,83.73,-0.234,0.0811,0.3152,0.192597,36.927,-404.300639,-404.290824,-404.28988,-404.335539,9
87211,CC1NC1(C)CN1CC1,2.1299,87.14,-0.231,0.0877,0.3187,0.204839,37.428,-384.418908,-384.408836,-384.407892,-384.454171,9
87212,CC1OC1(C)CC1CC1,1.6134,86.65,-0.2517,0.0889,0.3406,0.203527,37.926,-388.270716,-388.260481,-388.259537,-388.306273,9
87213,CC1OC1(C)CC1CO1,2.5725,79.1,-0.2577,0.0807,0.3383,0.1796,36.171,-424.19302,-424.18303,-424.182086,-424.228478,9
87214,CC1OC1(C)CN1CC1,1.7924,82.98,-0.2374,0.0814,0.3189,0.191866,36.788,-404.304425,-404.294413,-404.293468,-404.339753,9
87215,CN1CC1(C)CC1CC1,1.1951,89.73,-0.2176,0.0856,0.3032,0.216099,38.342,-368.372995,-368.362833,-368.361888,-368.408259,9
87216,CN1CC1(C)CC1CO1,1.0337,83.29,-0.2228,0.088,0.3108,0.192085,36.642,-404.297347,-404.287404,-404.28646,-404.332662,9
87217,CN1CC1(C)CN1CC1,0.579,87.05,-0.2213,0.0912,0.3125,0.204353,37.286,-384.408363,-384.39837,-384.397426,-384.443384,9
87218,OC1CC1(O)CC1CC1,2.36,79.21,-0.2328,0.0643,0.2971,0.180776,36.546,-424.188621,-424.179049,-424.178105,-424.223311,9
87219,OC1CC1(O)CC1CN1,1.6526,74.99,-0.2373,0.0531,0.2904,0.169672,35.592,-440.228614,-440.219165,-440.218221,-440.263427,9
87220,OC1CC1(O)CC1CO1,2.3633,71.57,-0.2348,0.0566,0.2913,0.156793,34.861,-460.111422,-460.102054,-460.10111,-460.146122,9
87221,OC1CC1(O)CN1CC1,3.4545,76.13,-0.2347,0.0712,0.3059,0.169094,35.525,-440.224732,-440.215313,-440.214369,-440.259212,9
87222,CC1(CC1O)NCC#N,4.7497,77.33,-0.237,0.0241,0.261,0.157366,36.127,-419.184796,-419.174822,-419.173878,-419.220169,9
87223,CC1(CC1O)OCC#C,1.9612,78.91,-0.2468,0.0359,0.2827,0.154839,37.305,-422.956246,-422.946069,-422.945124,-422.991596,9
87224,CC1(CC1O)OCC#N,2.1795,72.36,-0.2593,0.0123,0.2717,0.144813,35.148,-439.062991,-439.053275,-439.052331,-439.09826,9
87225,CC1(CCC#C)CC1O,1.5585,85.47,-0.2529,0.0594,0.3124,0.179337,38.716,-387.043015,-387.032593,-387.031649,-387.078485,9
87226,CC1(CCC#N)CC1O,4.5131,80.37,-0.2663,0.039,0.3053,0.169147,36.574,-403.152081,-403.142039,-403.141095,-403.187366,9
87227,CC1CC1(C)CCC#C,0.9582,92.98,-0.2506,0.0601,0.3107,0.202852,40.001,-351.119938,-351.109154,-351.10821,-351.155881,9
87228,CC1CC1(C)CCC#N,4.3905,87.81,-0.2735,0.04,0.3135,0.192718,37.847,-367.229149,-367.218759,-367.217815,-367.264885,9
87229,CC1CC1(C)NCC#N,4.4542,84.66,-0.2433,0.0271,0.2704,0.181033,37.339,-383.264842,-383.254585,-383.253641,-383.300394,9
87230,CC1CC1(C)OCC#C,0.9503,84.49,-0.2443,0.0351,0.2794,0.178805,38.378,-387.03311,-387.022766,-387.021822,-387.06873,9
87231,CC1CC1(C)OCC#N,3.426,79.8,-0.2652,0.0144,0.2796,0.168334,36.433,-403.140696,-403.130611,-403.129667,-403.176733,9
87232,CC1CC1(O)CCC#C,1.1914,85.89,-0.2516,0.0527,0.3043,0.179179,38.826,-387.046777,-387.036281,-387.035337,-387.08237,9
87233,CC1CC1(O)CCC#N,4.2845,80.8,-0.2705,0.035,0.3056,0.168914,36.741,-403.155621,-403.145469,-403.144524,-403.191085,9
87234,CC1NC1(C)CCC#N,3.297,84.31,-0.2533,0.0348,0.2881,0.181316,37.051,-383.273407,-383.263108,-383.262164,-383.309192,9
87235,CC1OC1(C)CCC#C,1.9676,85.82,-0.2546,0.0566,0.3112,0.178605,38.55,-387.051191,-387.040527,-387.039583,-387.087395,9
87236,CC1OC1(C)CCC#N,4.6499,80.64,-0.2741,0.0367,0.3108,0.168473,36.385,-403.160056,-403.149808,-403.148864,-403.195939,9
87237,CN1CC1(C)CCC#C,1.8212,89.62,-0.225,0.0596,0.2846,0.191132,38.998,-367.154029,-367.143442,-367.142498,-367.189879,9
87238,CN1CC1(C)CCC#N,5.1445,84.4,-0.2381,0.0401,0.2781,0.180938,36.864,-383.263385,-383.253165,-383.252221,-383.299065,9
87239,OC1CC1(O)CCC#C,2.8712,78.2,-0.2399,0.0584,0.2983,0.155809,37.231,-422.970435,-422.960456,-422.959512,-423.005506,9
87240,OC1CC1(O)CCC#N,5.8061,73.15,-0.2526,0.0419,0.2945,0.145604,35.081,-439.07981,-439.070213,-439.069269,-439.114702,9
87241,CC1(CC1O)OCC=O,3.2304,73.28,-0.2532,-0.0275,0.2257,0.154389,36.324,-460.137426,-460.127127,-460.126183,-460.173678,9
87242,CC1(CCC=O)CC1O,3.6151,80.62,-0.2478,-0.0195,0.2283,0.179179,37.478,-424.220598,-424.210162,-424.209218,-424.256848,9
87243,CC1(CNC=O)CC1O,4.272,77.34,-0.2474,0.0331,0.2805,0.169248,36.526,-440.294365,-440.284239,-440.283295,-440.330514,9
87244,CC1(COC=N)CC1O,3.0712,79.08,-0.2585,0.0249,0.2834,0.16845,36.509,-440.261514,-440.251227,-440.250283,-440.297932,9
87245,CC1(COC=O)CC1O,4.2265,73.98,-0.2683,0.01,0.2783,0.156342,35.455,-460.165341,-460.155343,-460.154398,-460.201211,9
87246,CC1CC1(C)CCC=O,2.9282,88.04,-0.2462,-0.0183,0.228,0.20268,38.776,-388.297698,-388.286901,-388.285957,-388.334362,9
87247,CC1CC1(C)CNC=O,3.6924,84.66,-0.2466,0.0337,0.2803,0.19288,37.783,-404.371686,-404.361251,-404.360307,-404.407892,9
87248,CC1CC1(C)COC=O,4.2338,81.39,-0.2707,0.0108,0.2816,0.179911,36.722,-424.243237,-424.232909,-424.231965,-424.279489,9
87249,CC1CC1(C)OCC=O,3.0489,80.59,-0.2531,-0.026,0.2271,0.178013,37.559,-424.215228,-424.204631,-424.203687,-424.251739,9
87250,CC1CC1(O)CCC=O,2.1074,81.26,-0.2481,-0.0208,0.2273,0.178994,37.614,-424.224729,-424.214219,-424.213274,-424.261135,9
87251,CC1CC1(O)CNC=O,4.5476,76.86,-0.2341,0.0123,0.2464,0.1699,35.762,-440.30212,-440.292448,-440.291504,-440.336857,9
87252,CC1CC1(O)COC=N,2.4715,77.46,-0.2297,0.0097,0.2394,0.169806,35.336,-440.277016,-440.267581,-440.266637,-440.311318,9
87253,CC1CC1(O)COC=O,3.5257,74.1,-0.2717,0.0072,0.2789,0.156512,35.353,-460.170315,-460.160432,-460.159487,-460.20583,9
87254,CC1NC1(C)CNC=O,2.7597,81.29,-0.2473,0.0275,0.2748,0.181362,37.049,-420.415933,-420.405567,-420.404623,-420.452272,9
87255,CC1NC1(C)COC=O,4.4171,78.2,-0.255,0.0051,0.2601,0.168384,35.942,-440.286981,-440.276747,-440.275802,-440.323414,9
87256,CC1OC1(C)CCC=O,3.2623,80.95,-0.2488,-0.0198,0.229,0.178488,37.305,-424.229099,-424.218445,-424.217501,-424.265951,9
87257,CC1OC1(C)CNC=O,2.8262,77.55,-0.2518,0.0298,0.2816,0.168594,36.304,-440.303274,-440.292994,-440.29205,-440.339655,9
87258,CC1OC1(C)COC=N,4.0497,78.12,-0.2539,0.0266,0.2805,0.167985,36.286,-440.27007,-440.259796,-440.258852,-440.306023,9
87259,CC1OC1(C)COC=O,5.2004,73.49,-0.2702,0.0093,0.2794,0.155752,35.281,-460.173254,-460.163177,-460.162233,-460.209017,9
87260,CN1CC1(C)CCC=O,3.349,84.71,-0.2306,-0.0165,0.214,0.191087,37.722,-404.332201,-404.321628,-404.320684,-404.368686,9
87261,CN1CC1(C)CNC=O,4.4803,81.61,-0.2378,0.0393,0.2771,0.181272,36.585,-420.40821,-420.398096,-420.397152,-420.443811,9
87262,CN1CC1(C)COC=O,4.5144,76.85,-0.2403,0.0134,0.2536,0.168296,35.743,-440.278009,-440.267944,-440.267,-440.313703,9
87263,OC1CC1(O)CCC=O,4.0591,73.4,-0.243,-0.016,0.227,0.155717,35.968,-460.148143,-460.138178,-460.137234,-460.183882,9
87264,OC1CC1(O)CNC=O,2.5703,69.05,-0.2419,0.0302,0.2721,0.145956,34.901,-476.221875,-476.212265,-476.211321,-476.257284,9
87265,OC1CC1(O)COC=N,3.9999,69.8,-0.2345,0.0024,0.2369,0.146294,33.816,-476.200494,-476.191523,-476.190578,-476.234326,9
87266,OC1CC1(O)COC=O,1.7583,66.48,-0.253,0.0018,0.2547,0.13301,33.875,-496.091616,-496.08217,-496.081225,-496.126727,9
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87286,CC1OC1(C=O)C1CO1,4.1314,69.48,-0.2598,-0.0457,0.2141,0.132519,32.198,-458.921974,-458.912935,-458.911991,-458.956176,9
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87291,OC1CC1(C=O)C1CN1,1.5439,72.93,-0.2479,-0.0407,0.2072,0.146684,32.498,-439.045163,-439.036539,-439.035595,-439.078868,9
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87294,CC1CC1(CC#C)C#C,1.2384,88.07,-0.2411,0.0459,0.287,0.155515,37.475,-348.676338,-348.666282,-348.665338,-348.711276,9
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87309,CN1CC1(CC#N)C#N,6.1857,74.06,-0.2717,-0.0019,0.2698,0.123115,32.252,-396.916999,-396.907926,-396.906981,-396.951174,9
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87320,CC1OC1(CC#N)C=O,5.8802,70.63,-0.2738,-0.0535,0.2203,0.121245,32.46,-437.889822,-437.880519,-437.879574,-437.924871,9
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87348,OC1CC1(OC=O)C#N,3.1203,64.58,-0.2854,-0.0325,0.2529,0.097832,31.188,-473.821403,-473.812431,-473.811486,-473.855754,9
87349,CC1CC1(CC=O)C=O,3.4729,77.92,-0.2535,-0.0432,0.2104,0.155612,34.939,-423.037714,-423.027753,-423.026809,-423.073597,9
87350,CC1CC1(NC=O)C=O,4.536,74.5,-0.2491,-0.0286,0.2205,0.145271,34.104,-439.111625,-439.102001,-439.101056,-439.146832,9
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87352,CC1CC1(OC=O)C=O,2.3054,71.47,-0.2683,-0.0477,0.2205,0.132267,33.118,-458.982357,-458.972898,-458.971953,-459.017136,9
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87354,CC1OC1(CC=O)C=O,2.4426,70.54,-0.2597,-0.0495,0.2102,0.13183,33.161,-458.96298,-458.953497,-458.952552,-458.998084,9
87355,CN1CC1(CC=O)C=O,3.1399,73.86,-0.2452,-0.037,0.2082,0.144003,33.981,-439.068758,-439.059049,-439.058105,-439.104183,9
87356,OC1CC1(CC=O)C=O,1.1353,71.01,-0.2537,-0.0351,0.2186,0.132135,33.6,-458.960077,-458.950425,-458.94948,-458.996048,9
87357,OC1CC1(NC=O)C=O,4.9219,67.52,-0.2479,-0.0277,0.2202,0.121652,32.828,-475.034155,-475.024842,-475.023897,-475.068818,9
87358,OC1CC1(OC=N)C=O,2.5709,69.12,-0.2579,-0.0453,0.2126,0.120755,32.871,-475.000513,-474.991196,-474.990252,-475.035242,9
87359,OC1CC1(OC=O)C=O,1.2658,64.49,-0.267,-0.0533,0.2137,0.108338,32.017,-494.901881,-494.892664,-494.89172,-494.936472,9
87360,CC1CC(=O)C11CC1O,2.9059,77.4,-0.2343,-0.0176,0.2167,0.156885,34.492,-423.021256,-423.011951,-423.011007,-423.055604,9
87361,CC1CC(=O)C11CN1C,3.9359,81.37,-0.2264,-0.0251,0.2013,0.16877,34.736,-403.127784,-403.118444,-403.1175,-403.161981,9
87362,CC1CC11C(C)CC1=O,3.0173,84.49,-0.2324,-0.0145,0.2178,0.180948,35.508,-387.098141,-387.088742,-387.087798,-387.132399,9
87363,CC1CC11C(C)NC1=O,3.7507,80.83,-0.241,0.0362,0.2772,0.170055,35.003,-403.167329,-403.157943,-403.156999,-403.201378,9
87364,CC1CC11C(C)OC1=N,2.9089,81.43,-0.251,0.0298,0.2808,0.170186,34.415,-403.146921,-403.13784,-403.136895,-403.180456,9
87365,CC1CC11C(C)OC1=O,4.5096,76.24,-0.2647,0.0131,0.2778,0.158246,33.328,-423.051921,-423.043,-423.042056,-423.085385,9
87366,CC1CC11C(O)CC1=O,3.2361,78.08,-0.2341,-0.0176,0.2166,0.157146,34.43,-423.022821,-423.01358,-423.012636,-423.056995,9
87367,CC1CC11N(C)CC1=O,2.7701,81.61,-0.2151,-0.0192,0.1959,0.169113,34.628,-403.125523,-403.116312,-403.115367,-403.159359,9
87368,CC1NC(=O)C11CC1O,3.3598,73.76,-0.2422,0.031,0.2732,0.146339,33.776,-439.089855,-439.080747,-439.079803,-439.123623,9
87369,CC1NC(=O)C11CN1C,4.7924,77.67,-0.2298,0.0256,0.2554,0.157965,34.17,-419.19696,-419.18765,-419.186706,-419.23115,9
87370,CC1NC11C(C)CC1=O,2.1996,81.33,-0.2402,-0.0273,0.2129,0.169559,34.716,-403.141999,-403.132699,-403.131755,-403.176104,9
87371,CC1NC11C(C)NC1=O,2.9035,77.43,-0.2451,0.0228,0.2679,0.158803,34.146,-419.211718,-419.202485,-419.20154,-419.245606,9
87372,CC1NC11C(C)OC1=N,1.9347,78.15,-0.2522,0.0162,0.2683,0.158831,33.612,-419.191471,-419.182498,-419.181554,-419.224971,9
87373,CC1NC11C(C)OC1=O,3.4616,73.03,-0.2664,-0.0013,0.2651,0.146869,32.522,-439.095066,-439.086268,-439.085323,-439.128465,9
87374,CC1NC11C(O)CC1=O,2.3543,74.91,-0.2413,-0.0304,0.2109,0.145895,33.566,-439.065803,-439.056745,-439.055801,-439.099574,9
87375,CC1OC(=N)C11CC1O,2.9966,74.38,-0.2533,0.0264,0.2796,0.146352,33.27,-439.069169,-439.060275,-439.059331,-439.102679,9
87376,CC1OC(=N)C11CN1C,3.7257,78.58,-0.2429,0.0174,0.2603,0.158086,33.547,-419.176226,-419.167252,-419.166307,-419.209722,9
87377,CC1OC(=O)C11CC1O,4.7744,69.27,-0.2649,0.0095,0.2744,0.134362,32.201,-458.973671,-458.96491,-458.963966,-459.00717,9
87378,CC1OC(=O)C11CN1C,5.1168,73.27,-0.2485,0.0,0.2486,0.146121,32.502,-439.080655,-439.07182,-439.070876,-439.114101,9
87379,CC1OC11C(C)CC1=O,3.6104,77.14,-0.2375,-0.0359,0.2016,0.156604,34.11,-423.020193,-423.010995,-423.010051,-423.054235,9
87380,CC1OC11C(C)NC1=N,4.068,78.57,-0.2341,0.0169,0.251,0.157915,34.474,-419.18467,-419.175479,-419.174535,-419.218286,9
87381,CC1OC11C(C)NC1=O,4.4362,73.51,-0.2429,0.0145,0.2573,0.145767,33.575,-439.090691,-439.081506,-439.080562,-439.124646,9
87382,CC1OC11C(C)OC1=N,3.3667,74.42,-0.2655,0.0056,0.271,0.145826,32.984,-439.070122,-439.061228,-439.060284,-439.103593,9
87383,CC1OC11C(C)OC1=O,4.6268,69.17,-0.2673,-0.012,0.2553,0.133847,31.931,-458.973423,-458.964675,-458.963731,-459.006843,9
87384,CC1OC11C(O)CC1=O,3.7191,70.68,-0.2394,-0.0393,0.2001,0.132857,32.998,-458.944081,-458.9351,-458.934155,-458.977805,9
87385,CN1CC(=O)C11CC1O,2.5512,74.55,-0.214,-0.0223,0.1917,0.145196,33.579,-439.047097,-439.038056,-439.037112,-439.08075,9
87386,CN1CC11C(O)CC1=O,4.39,74.97,-0.2285,-0.0275,0.201,0.145264,33.489,-439.048993,-439.039961,-439.039017,-439.082789,9
87387,OC1CC11C(O)CC1=O,2.0482,70.4,-0.2413,-0.0307,0.2105,0.133962,32.584,-458.946441,-458.937711,-458.936766,-458.980594,9
87388,CC1CC(C)C11CC1O,1.4835,85.85,-0.2415,0.0692,0.3107,0.204172,37.96,-388.269541,-388.259639,-388.258695,-388.304027,9
87389,CC1CC(O)C11CC1O,1.2751,78.6,-0.2419,0.0653,0.3072,0.180895,36.621,-424.19592,-424.18634,-424.185396,-424.230039,9
87390,CC1CC(O)C11CN1C,2.6083,82.85,-0.2226,0.0707,0.2933,0.19271,37.002,-404.307131,-404.297415,-404.296471,-404.34122,9
87391,CC1CC11C(C)CC1C,0.0193,92.82,-0.2518,0.0791,0.3309,0.227873,39.154,-352.343705,-352.333534,-352.33259,-352.37851,9
87392,CC1CC11C(C)CC1O,1.5487,85.95,-0.2489,0.0732,0.3221,0.204772,37.767,-388.271188,-388.261454,-388.26051,-388.305265,9
87393,CC1CC11C(C)OC1C,1.688,85.88,-0.2364,0.0803,0.3167,0.203765,37.666,-388.273116,-388.263172,-388.262227,-388.307639,9
87394,CC1CC11C(O)CC1O,1.8192,79.28,-0.2509,0.0628,0.3137,0.181123,36.635,-424.197187,-424.187619,-424.186675,-424.231233,9
87395,CC1NC11C(C)CC1O,1.3926,82.49,-0.2363,0.0691,0.3054,0.193579,36.907,-404.317526,-404.307955,-404.30701,-404.351409,9
87396,CC1NC11C(C)OC1C,1.8328,82.48,-0.2387,0.0703,0.3091,0.192511,36.829,-404.318434,-404.308651,-404.307707,-404.352775,9
87397,CC1NC11C(O)CC1O,0.4353,75.36,-0.2349,0.0579,0.2928,0.169771,35.822,-440.242926,-440.233448,-440.232503,-440.276963,9
87398,CC1OC(C)C11CC1O,2.7879,78.95,-0.2371,0.0722,0.3093,0.180212,36.411,-424.196506,-424.186816,-424.185871,-424.230859,9
87399,CC1OC(C)C11CN1C,1.6434,82.99,-0.2316,0.0789,0.3105,0.191979,36.744,-404.309109,-404.299282,-404.298338,-404.343505,9
87400,CC1OC11C(C)CC1C,1.6859,85.95,-0.2474,0.074,0.3214,0.203837,37.704,-388.277426,-388.267515,-388.266571,-388.311777,9
87401,CC1OC11C(C)CC1O,1.9425,79.12,-0.2465,0.0609,0.3074,0.180294,36.561,-424.201469,-424.19176,-424.190816,-424.235628,9
87402,CC1OC11C(C)OC1C,1.9552,78.74,-0.2474,0.0759,0.3233,0.17963200000000001,36.221,-424.203538,-424.193773,-424.192829,-424.237966,9
87403,CC1OC11C(O)CC1O,2.5833,71.86,-0.2452,0.05,0.2952,0.157002,35.176,-460.126635,-460.117303,-460.116359,-460.160404,9
87404,CN1CC(O)C11CC1O,1.4681,76.28,-0.2,0.0674,0.2674,0.168981,35.842,-440.225263,-440.215766,-440.214822,-440.259282,9
87405,CN1CC11C(O)CC1O,1.7688,75.47,-0.2351,0.064,0.2991,0.170285,34.729,-440.232753,-440.223765,-440.22282,-440.265992,9
87406,OC1CC11C(O)CC1O,2.2841,72.37,-0.2419,0.067,0.309,0.157735,34.884,-460.115542,-460.106496,-460.105552,-460.148929,9
87407,CC1CC11C2C3C1CN23,1.8546,82.62,-0.2303,0.0865,0.3167,0.1717,30.889,-365.926261,-365.918629,-365.917684,-365.95808,9
87408,CC1CC11C2C3CC1C23,0.2676,86.26,-0.2331,0.098,0.3311,0.183378,31.768,-349.888727,-349.88098,-349.880036,-349.920625,9
87409,CC1CC11C2C3CC1N23,1.8172,82.36,-0.2286,0.0819,0.3105,0.171986,30.785,-365.938107,-365.930449,-365.929505,-365.97002,9
87410,CC1CC11C2C3CN1C23,1.5999,82.65,-0.2207,0.0912,0.3118,0.171511,31.008,-365.91928,-365.911651,-365.910707,-365.951066,9
87411,CC1CC11C2C3OC1C23,1.628,78.75,-0.2276,0.0809,0.3085,0.159003,30.421,-385.800232,-385.792671,-385.791727,-385.832086,9
87412,CC1CC11C2CC3C2N13,1.6238,82.48,-0.2358,0.0792,0.315,0.171632,30.917,-365.929805,-365.922175,-365.921231,-365.961599,9
87413,CC1NC11C2C3C1CN23,2.7471,79.04,-0.2312,0.0749,0.3062,0.160389,30.054,-381.972265,-381.964778,-381.963834,-382.004,9
87414,CC1NC11C2C3CC1N23,2.575,78.84,-0.2327,0.0748,0.3074,0.160592,30.003,-381.981291,-381.97377,-381.972825,-382.013123,9
87415,CC1NC11C2C3OC1C23,0.6998,75.11,-0.2262,0.068,0.2943,0.147717,29.586,-401.842926,-401.835528,-401.834583,-401.874655,9
87416,CC1OC11C2C3C1CN23,2.6241,75.25,-0.2416,0.0842,0.3259,0.147812,29.268,-401.859376,-401.852017,-401.851073,-401.891009,9
87417,CC1OC11C2C3CC1C23,1.7632,78.82,-0.2416,0.0987,0.3403,0.1592,30.333,-385.818666,-385.811109,-385.810165,-385.850502,9
87418,CC1OC11C2C3CC1N23,3.1356,75.1,-0.2409,0.0739,0.3148,0.147845,29.304,-401.865823,-401.858402,-401.857458,-401.897581,9
87419,CC1OC11C2C3OC1C23,1.1804,71.27,-0.2298,0.0711,0.3009,0.134958,28.905,-421.727952,-421.720642,-421.719698,-421.759635,9
87420,CN1CC11C2C3C1CN23,0.8383,79.3,-0.217,0.0821,0.2991,0.159978,29.929,-381.958801,-381.951364,-381.95042,-381.990397,9
87421,CN1CC11C2C3CC1C23,1.3417,82.89,-0.2205,0.0977,0.3181,0.171754,30.77,-365.925703,-365.918124,-365.91718,-365.957433,9
87422,CN1CC11C2C3CC1N23,1.4468,79.02,-0.2292,0.0766,0.3058,0.160386,29.763,-381.973831,-381.966354,-381.96541,-382.00556,9
87423,CN1CC11C2C3OC1C23,2.6419,75.42,-0.2247,0.0806,0.3053,0.147402,29.386,-401.835454,-401.828103,-401.827159,-401.867067,9
87424,OC1CC11C2C3C1CN23,2.6758,75.56,-0.2297,0.0758,0.3055,0.148127,29.613,-401.847704,-401.840391,-401.839447,-401.879223,9
87425,OC1CC11C2C3CC1C23,1.6415,78.79,-0.2312,0.0794,0.3106,0.159856,30.492,-385.80961,-385.802148,-385.801204,-385.841282,9
87426,OC1CC11C2C3CC1N23,2.0618,75.02,-0.2284,0.0705,0.2989,0.148472,29.483,-401.858289,-401.850934,-401.84999,-401.889956,9
87427,OC1CC11C2C3CN1C23,2.1455,75.25,-0.2232,0.0694,0.2926,0.147924,29.75,-401.839201,-401.831861,-401.830917,-401.870749,9
87428,OC1CC11C2C3OC1C23,2.3327,71.72,-0.2285,0.0671,0.2957,0.135537,29.073,-421.720095,-421.712885,-421.711941,-421.751612,9
87429,OC1CC11C2CC3C2N13,2.3792,75.03,-0.2307,0.0564,0.2871,0.147518,30.047,-401.847645,-401.839964,-401.83902,-401.87992,9
87430,CC1CC11C2C3CC2C13,0.1025,88.15,-0.249,0.0971,0.3461,0.182855,31.611,-349.86211,-349.854343,-349.853399,-349.894113,9
87431,CC1CC11C2C3CC2N13,1.6063,84.54,-0.2319,0.0896,0.3215,0.170996,30.953,-365.896892,-365.889205,-365.888261,-365.928815,9
87432,CC1CC11C2C3CN2C13,1.7651,84.75,-0.2235,0.0835,0.307,0.171119,30.865,-365.891818,-365.884143,-365.883199,-365.92377,9
87433,CC1CC11C2C3OC2C13,1.9235,79.56,-0.2305,0.0849,0.3155,0.158412,30.44,-385.773624,-385.766052,-385.765108,-385.805517,9
87434,CC1NC11C2C3CN2C13,2.6526,81.17,-0.226,0.0782,0.3042,0.159814,30.039,-381.936348,-381.928827,-381.927883,-381.96819,9
87435,CC1NC11C2C3OC2C13,2.0134,75.93,-0.2301,0.075,0.3051,0.147162,29.606,-401.818644,-401.811223,-401.810279,-401.85044,9
87436,CC1OC11C2C3CC2C13,1.7977,80.51,-0.2508,0.0994,0.3503,0.159084,29.963,-385.794609,-385.787131,-385.786186,-385.826393,9
87437,CC1OC11C2C3CN2C13,3.3378,77.17,-0.233,0.0703,0.3033,0.147198,29.262,-401.821137,-401.813742,-401.812798,-401.85287,9
87438,CC1OC11C2C3OC2C13,2.0592,72.02,-0.2346,0.081,0.3156,0.134513,28.854,-421.704494,-421.697192,-421.696248,-421.736189,9
87439,CN1CC11C2C3CC2C13,1.1543,84.64,-0.2204,0.0964,0.3168,0.171296,30.567,-365.897315,-365.889761,-365.888816,-365.929079,9
87440,CN1CC11C2C3CN2C13,1.5161,81.19,-0.2254,0.0745,0.3,0.159476,29.861,-381.925391,-381.917908,-381.916964,-381.957133,9
87441,CN1CC11C2C3OC2C13,1.806,76.11,-0.2254,0.0812,0.3065,0.146825,29.411,-401.807914,-401.800558,-401.799614,-401.839554,9
87442,OC1CC11C2C3CC2C13,1.5372,80.67,-0.2387,0.0743,0.313,0.159352,30.328,-385.78253,-385.775055,-385.774111,-385.814295,9
87443,OC1CC11C2C3CC2N13,2.5175,77.03,-0.2351,0.0609,0.296,0.14686,30.105,-401.814286,-401.806547,-401.805603,-401.846677,9
87444,OC1CC11C2C3CN2C13,0.7315,77.28,-0.2254,0.065,0.2903,0.147093,29.957,-401.809616,-401.801929,-401.800985,-401.841912,9
87445,OC1CC11C2C3OC2C13,1.2212,72.18,-0.2365,0.0628,0.2994,0.13436,29.545,-421.691763,-421.684153,-421.683208,-421.724095,9
87446,CC12CC(C1)C21CC1O,1.5084,83.44,-0.2303,0.0641,0.2944,0.181611,34.627,-387.017019,-387.008215,-387.007271,-387.049991,9
87447,CC12CC(O1)C21CC1O,2.2878,76.5,-0.2263,0.0696,0.2959,0.157184,33.392,-422.933268,-422.924722,-422.923778,-422.965986,9
87448,CC12CN(C1)C21CC1O,1.6943,80.13,-0.2289,0.0668,0.2957,0.170105,33.663,-403.046826,-403.038286,-403.037342,-403.079473,9
87449,CC1CC11C2CC1(C)C2,0.2395,91.1,-0.2548,0.0899,0.3447,0.205377,35.647,-351.098955,-351.090007,-351.089063,-351.131952,9
87450,CC1CC11C2CC1(C)O2,1.9241,83.67,-0.226,0.0851,0.311,0.180638,34.725,-387.012148,-387.003248,-387.002304,-387.045235,9
87451,CC1CC11C2CC1(O)C2,1.2385,83.77,-0.2499,0.0784,0.3282,0.18189,34.445,-387.026237,-387.017582,-387.016637,-387.058983,9
87452,CC1CC11N2CC1(C)C2,1.8275,87.4,-0.2275,0.088,0.3155,0.193649,34.926,-367.126099,-367.117237,-367.116293,-367.159065,9
87453,CC1CC11N2CC1(O)C2,1.6193,80.36,-0.2447,0.0699,0.3146,0.170269,33.639,-403.055381,-403.046843,-403.045899,-403.088029,9
87454,CC1NC11C2CC1(C)C2,1.6261,87.4,-0.2329,0.0733,0.3062,0.194117,34.84,-367.144954,-367.136131,-367.135187,-367.177895,9
87455,CC1NC11C2CC1(C)O2,2.8033,80.14,-0.2303,0.07,0.3004,0.169245,33.941,-403.05676,-403.047981,-403.047036,-403.089799,9
87456,CC1NC11C2CC1(O)C2,1.9916,80.05,-0.2336,0.07,0.3036,0.170682,33.612,-403.072454,-403.063928,-403.062984,-403.10513,9
87457,CC1OC11C2CC1(C)C2,1.6962,83.63,-0.2482,0.097,0.3452,0.181379,34.158,-387.031862,-387.023102,-387.022158,-387.064808,9
87458,CC1OC11C2CC1(C)O2,3.1788,76.42,-0.2374,0.0829,0.3203,0.156555,33.199,-422.942004,-422.933317,-422.932373,-422.974995,9
87459,CC1OC11C2CC1(O)C2,2.4175,76.3,-0.2499,0.0742,0.3241,0.157894,32.939,-422.957217,-422.94878,-422.947835,-422.989834,9
87460,CN1CC11C2CC1(C)C2,0.9181,87.74,-0.2209,0.0961,0.317,0.19373,34.685,-367.134472,-367.125693,-367.124748,-367.167289,9
87461,CN1CC11C2CC1(C)O2,1.3226,80.42,-0.2319,0.0852,0.3171,0.168924,33.767,-403.04692,-403.038165,-403.037221,-403.079877,9
87462,CN1CC11C2CC1(O)C2,1.6014,80.11,-0.2248,0.082,0.3068,0.170351,33.387,-403.061819,-403.053377,-403.052433,-403.094358,9
87463,OC1CC11C2CC1(O)C2,2.4995,76.36,-0.241,0.0696,0.3106,0.158332,33.18,-422.946243,-422.937872,-422.936927,-422.978765,9
87464,OC1CC11N2CC1(O)C2,3.1068,72.84,-0.2372,0.0594,0.2965,0.146739,32.323,-438.975432,-438.967249,-438.966305,-439.007751,9
87465,CC1CC11C2CC1C2=O,3.184,81.01,-0.2391,0.0133,0.2524,0.158735,31.719,-385.839489,-385.831384,-385.83044,-385.871999,9
87466,CC1CC11C2NC1C2=O,2.1193,78.27,-0.2476,0.0025,0.2501,0.147356,30.958,-401.871414,-401.863394,-401.86245,-401.903916,9
87467,CC1CC11C2OC1C2=O,3.2696,74.17,-0.2562,-0.0103,0.2459,0.134081,30.649,-421.743626,-421.735583,-421.734639,-421.776245,9
87468,CC1NC11C2CC1C2=O,3.7269,77.41,-0.2432,0.0082,0.2514,0.147414,30.923,-401.884388,-401.87643,-401.875486,-401.916797,9
87469,CC1NC11C2NC1C2=O,2.5935,74.67,-0.2515,-0.0035,0.248,0.135926,30.212,-417.91543,-417.907538,-417.906594,-417.947859,9
87470,CC1NC11C2OC1C2=O,3.2644,70.69,-0.2606,-0.0181,0.2424,0.122628,29.885,-437.787074,-437.779161,-437.778217,-437.819616,9
87471,CC1OC11C2CC1C2=O,4.2982,73.44,-0.2471,0.0038,0.2509,0.134719,30.203,-421.769705,-421.761853,-421.760909,-421.802033,9
87472,CC1OC11C2NC1C2=O,3.0516,70.71,-0.2555,-0.0085,0.247,0.12321,29.498,-437.800166,-437.792381,-437.791437,-437.83251,9
87473,CC1OC11C2OC1C2=O,3.3811,66.78,-0.2652,-0.0246,0.2406,0.109908,29.154,-457.671279,-457.663471,-457.662527,-457.703742,9
87474,CN1CC11C2CC1C2=O,2.6312,77.35,-0.2335,0.0047,0.2382,0.147133,30.742,-401.872056,-401.864166,-401.863222,-401.904284,9
87475,CN1CC11C2NC1C2=O,1.7472,74.79,-0.2376,-0.0051,0.2325,0.135513,30.073,-417.903554,-417.895695,-417.894751,-417.935864,9
87476,CN1CC11C2OC1C2=O,2.8905,70.76,-0.2452,-0.0193,0.2259,0.122233,29.75,-437.775074,-437.767194,-437.76625,-437.807499,9
87477,OC1CC11C2CC1C2=O,1.6631,73.83,-0.2444,0.0081,0.2525,0.134816,30.749,-421.757766,-421.749739,-421.748795,-421.790368,9
87478,OC1CC11C2NC1C2=O,2.7361,71.27,-0.2487,0.0023,0.251,0.123689,29.717,-437.791048,-437.783323,-437.782379,-437.823288,9
87479,OC1CC11C2OC1C2=O,4.1241,67.16,-0.2574,-0.0111,0.2463,0.110416,29.403,-457.663309,-457.655559,-457.654615,-457.69566,9
87480,CC1C2CC1C21CC1O,1.5468,84.08,-0.2434,0.0704,0.3138,0.182148,34.032,-387.011218,-387.002635,-387.001691,-387.044,9
87481,CC1C2CN1C21CC1O,2.4623,80.57,-0.2326,0.061,0.2936,0.169852,33.737,-403.037223,-403.028459,-403.027515,-403.070397,9
87482,CC1C2OC1C21CC1O,2.8582,77.3,-0.2294,0.0718,0.3012,0.157511,32.904,-422.923912,-422.915508,-422.914564,-422.956554,9
87483,CC1C2OC1C21CN1C,2.2485,80.91,-0.2281,0.082,0.3102,0.169352,33.234,-403.038159,-403.029596,-403.028652,-403.070926,9
87484,CC1CC11C2CC1C2C,0.0235,91.04,-0.254,0.095,0.349,0.20576,35.212,-351.090933,-351.082127,-351.081183,-351.123817,9
87485,CC1CC11C2CC1C2O,1.7557,83.31,-0.249,0.0848,0.3339,0.182575,33.767,-387.02074,-387.012379,-387.011435,-387.053175,9
87486,CC1CC11C2OC1C2C,1.8486,83.56,-0.2296,0.0819,0.3115,0.181132,34.204,-387.001699,-386.992946,-386.992001,-387.034696,9
87487,CC1CC11C2OC1C2O,1.6805,76.53,-0.2335,0.0621,0.2956,0.1575,32.989,-422.927519,-422.919002,-422.918058,-422.960344,9
87488,CC1NC11C2CC1C2O,2.3928,79.73,-0.2444,0.0758,0.3201,0.171673,32.61,-403.068631,-403.060528,-403.059583,-403.100899,9
87489,CC1NC11C2CC1N2C,2.1361,85.14,-0.2119,0.0845,0.2964,0.182005,33.948,-383.157636,-383.148996,-383.148051,-383.19048,9
87490,CC1NC11C2NC1C2O,1.2002,76.45,-0.2401,0.064,0.3041,0.160062,31.922,-419.100239,-419.092204,-419.09126,-419.132532,9
87491,CC1NC11C2OC1C2C,1.4936,80.11,-0.2388,0.0655,0.3043,0.169847,33.386,-403.047409,-403.038812,-403.037868,-403.080285,9
87492,CC1NC11C2OC1C2O,2.1155,72.47,-0.2459,0.0519,0.2979,0.146918,31.584,-438.976138,-438.968089,-438.967145,-439.008521,9
87493,CC1OC11C2CC1C2C,1.6245,83.72,-0.2527,0.098,0.3507,0.181862,33.676,-387.025098,-387.016543,-387.015599,-387.057809,9
87494,CC1OC11C2CC1C2O,2.8896,75.95,-0.2528,0.083,0.3358,0.158732,32.153,-422.955421,-422.94734,-422.946396,-422.987673,9
87495,CC1OC11C2CC1N2C,2.7556,81.16,-0.2147,0.0944,0.309,0.169402,33.172,-403.042655,-403.034154,-403.03321,-403.075362,9
87496,CC1OC11C2NC1C2O,1.5193,72.66,-0.2473,0.069,0.3162,0.147105,31.469,-438.986527,-438.978502,-438.977557,-439.018832,9
87497,CC1OC11C2OC1C2C,0.3609,76.34,-0.246,0.0712,0.3172,0.157191,32.644,-422.934036,-422.925537,-422.924593,-422.966848,9
87498,CC1OC11C2OC1C2O,2.1237,68.75,-0.254,0.0537,0.3078,0.133975,31.085,-458.862172,-458.854142,-458.853198,-458.89456,9
87499,CN1C2CC1C21CC1O,0.8852,80.45,-0.2079,0.0648,0.2727,0.169915,33.435,-403.034807,-403.026313,-403.025368,-403.067496,9
87500,CN1CC11C2CC1C2O,1.3934,79.86,-0.2313,0.0735,0.3048,0.170728,32.955,-403.055211,-403.046946,-403.046001,-403.087554,9
87501,CN1CC11C2NC1C2O,3.0367,77.28,-0.2234,0.0673,0.2907,0.15886,32.361,-419.085224,-419.076906,-419.075962,-419.117759,9
87502,CN1CC11C2OC1C2O,2.7118,73.16,-0.2281,0.0561,0.2842,0.145751,32.041,-438.962002,-438.953653,-438.952709,-438.994664,9
87503,OC1CC11C2CC1C2O,1.804,75.93,-0.2521,0.0629,0.315,0.158902,32.561,-422.940921,-422.932793,-422.931849,-422.973211,9
87504,OC1CC11C2NC1C2O,0.822,72.63,-0.2443,0.0695,0.3138,0.147541,31.698,-438.974768,-438.966775,-438.965831,-439.007048,9
87505,OC1CC11C2OC1C2O,1.5851,69.11,-0.2397,0.0575,0.2973,0.134017,31.643,-458.848519,-458.840328,-458.839384,-458.881093,9
87506,CC1CC11C2CC1C=C2,0.2581,87.13,-0.2191,0.0168,0.2359,0.183482,32.228,-349.905007,-349.897198,-349.896254,-349.936838,9
87507,CC1CC11C2OC1C=C2,1.7518,79.33,-0.2281,0.0009,0.2291,0.159138,30.971,-385.819223,-385.811552,-385.810607,-385.851064,9
87508,CC1NC11C2NC1C=C2,1.2795,79.87,-0.2163,0.0017,0.218,0.160858,30.655,-381.988652,-381.981067,-381.980123,-382.020424,9
87509,CC1NC11C2OC1C=C2,1.4918,75.95,-0.2336,-0.0029,0.2307,0.147822,30.127,-401.865976,-401.858454,-401.85751,-401.897728,9
87510,CC1OC11C2CC1C=C2,1.7498,79.82,-0.2277,0.0137,0.2414,0.159483,30.662,-385.838738,-385.831148,-385.830204,-385.870482,9
87511,CC1OC11C2NC1C=C2,0.7852,76.12,-0.2217,0.0017,0.2233,0.148213,29.887,-401.87568,-401.868193,-401.867249,-401.9074,9
87512,CC1OC11C2OC1C=C2,0.6357,72.25,-0.2424,-0.0036,0.2387,0.135176,29.352,-421.752969,-421.745531,-421.744587,-421.784704,9
87513,CN1CC11C2NC1C=C2,1.8522,80.75,-0.2178,0.0042,0.222,0.160443,30.532,-381.978168,-381.970593,-381.969648,-382.009873,9
87514,CN1CC11C2OC1C=C2,2.1776,76.71,-0.2267,-0.0005,0.2262,0.147386,30.024,-401.855126,-401.847603,-401.846659,-401.886832,9
87515,OC1CC11C2CC1C=C2,1.3277,79.59,-0.2187,0.0089,0.2276,0.159551,31.285,-385.823725,-385.815973,-385.815029,-385.855682,9
87516,OC1CC11C2OC1C=C2,2.9351,72.24,-0.2287,-0.0013,0.2274,0.13555,29.695,-421.739427,-421.732071,-421.731127,-421.770972,9
87517,CC1CC11C2CC1CC2,0.1384,89.66,-0.2601,0.0907,0.3508,0.207966,33.33,-351.136692,-351.12858,-351.127636,-351.168869,9
87518,CC1CC11C2CC1OC2,1.756,82.6,-0.2315,0.0897,0.3212,0.183736,31.897,-387.051969,-387.044087,-387.043143,-387.084028,9
87519,CC1CC11C2CCC1O2,1.8206,81.81,-0.2382,0.083,0.3212,0.183713,32.023,-387.054884,-387.046918,-387.045973,-387.087077,9
87520,CC1NC11C2CC1OC2,1.8723,79.09,-0.2337,0.0822,0.3159,0.172332,31.144,-403.098227,-403.090424,-403.08948,-403.130318,9
87521,CC1NC11C2CCC1O2,2.5026,78.27,-0.238,0.0756,0.3136,0.172218,31.311,-403.098081,-403.090205,-403.089261,-403.130276,9
87522,CC1OC11C2CC1CC2,1.6906,82.22,-0.2505,0.0951,0.3456,0.18398,31.826,-387.069762,-387.061852,-387.060908,-387.101859,9
87523,CC1OC11C2CC1OC2,2.9525,75.18,-0.2335,0.0832,0.3166,0.159612,30.428,-422.982127,-422.974439,-422.973495,-423.014108,9
87524,CC1OC11C2CCC1O2,3.066,74.4,-0.2503,0.0841,0.3344,0.159493,30.602,-422.98181,-422.974047,-422.973102,-423.01391,9
87525,CN1CC11C2CC1OC2,2.1056,79.21,-0.2208,0.0869,0.3077,0.171989,30.98,-403.083754,-403.076029,-403.075085,-403.115646,9
87526,CN1CC11C2CCC1O2,1.4884,78.51,-0.2341,0.0827,0.3169,0.172129,31.016,-403.089601,-403.081843,-403.080899,-403.121527,9
87527,OC1CC11C2CC1CC2,1.4984,82.18,-0.2344,0.0706,0.305,0.184054,32.379,-387.055971,-387.04793,-387.046986,-387.088244,9
87528,OC1CC11C2CC1OC2,1.2333,75.23,-0.2316,0.0656,0.2972,0.159665,31.007,-422.970931,-422.963023,-422.962079,-423.003327,9
87529,OC1CC11C2CCC1O2,2.3801,74.94,-0.2376,0.0699,0.3075,0.160221,30.718,-422.975936,-422.968278,-422.967334,-423.007867,9
87530,CC1CC11C2CC2C1=O,3.2852,81.16,-0.2349,-0.007,0.228,0.158722,32.128,-385.872339,-385.863968,-385.863024,-385.905244,9
87531,CC1CC11C2CN2C1=O,4.2196,77.03,-0.2402,-0.0095,0.2307,0.147225,31.183,-401.918193,-401.909977,-401.909033,-401.950972,9
87532,CC1CC11C2NC2C1=O,3.6473,77.84,-0.2341,-0.0162,0.2179,0.147005,31.47,-401.903676,-401.895393,-401.894449,-401.936566,9
87533,CC1CC11C2OC2C1=O,2.989,73.83,-0.2405,-0.0273,0.2132,0.134276,30.702,-421.784522,-421.776335,-421.775391,-421.817385,9
87534,CC1CC11N2CC2C1=O,2.367,77.78,-0.2422,-0.0211,0.2211,0.146906,31.254,-401.909133,-401.900937,-401.899993,-401.941813,9
87535,CC1NC11C2CC2C1=O,2.6175,77.95,-0.2435,-0.0169,0.2267,0.147439,31.277,-401.916041,-401.907821,-401.906877,-401.948821,9
87536,CC1NC11C2CN2C1=O,3.4825,73.87,-0.2491,-0.0214,0.2277,0.135796,30.398,-417.960608,-417.95251,-417.951565,-417.993325,9
87537,CC1NC11C2NC2C1=O,2.5664,74.51,-0.2379,-0.0265,0.2114,0.135624,30.669,-417.946602,-417.938432,-417.937488,-417.979444,9
87538,CC1NC11C2OC2C1=O,1.5178,70.57,-0.246,-0.0376,0.2084,0.122909,29.872,-437.826882,-437.818831,-437.817887,-437.859643,9
87539,CC1OC11C2CC2C1=O,4.0129,73.9,-0.24,-0.0244,0.2156,0.134424,30.708,-421.794306,-421.786158,-421.785213,-421.827058,9
87540,CC1OC11C2CN2C1=N,3.5716,75.08,-0.2497,-0.0103,0.2394,0.135081,30.631,-417.941758,-417.933659,-417.932715,-417.974398,9
87541,CC1OC11C2CN2C1=O,4.6963,69.88,-0.2482,-0.0307,0.2175,0.122767,29.805,-437.838591,-437.830572,-437.829628,-437.871267,9
87542,CC1OC11C2NC2C1=O,3.8823,70.36,-0.239,-0.0336,0.2054,0.12262,30.113,-437.824587,-437.816503,-437.815559,-437.857344,9
87543,CC1OC11C2OC2C1=O,2.6921,66.56,-0.2445,-0.0439,0.2006,0.109942,29.287,-457.704908,-457.69694,-457.695996,-457.737603,9
87544,CN1CC11C2CC2C1=O,4.1689,78.07,-0.2266,-0.0154,0.2112,0.146939,31.18,-401.902271,-401.89411,-401.893166,-401.93488,9
87545,CN1CC11C2CN2C1=O,4.6318,74.0,-0.2415,-0.0195,0.2221,0.135344,30.256,-417.947291,-417.939275,-417.938331,-417.9798,9
87546,CN1CC11C2NC2C1=O,4.7259,74.78,-0.2248,-0.0242,0.2006,0.135127,30.561,-417.932968,-417.92487,-417.923926,-417.965609,9
87547,CN1CC11C2OC2C1=O,3.8944,70.87,-0.2329,-0.035,0.1979,0.122383,29.785,-437.813278,-437.805271,-437.804327,-437.845918,9
87548,OC1CC11C2CC2C1=O,2.9429,73.97,-0.2374,-0.0116,0.2257,0.135133,30.852,-421.792662,-421.784603,-421.783658,-421.825295,9
87549,OC1CC11C2CN2C1=O,3.458,70.05,-0.2415,-0.014,0.2275,0.123528,29.941,-437.8382,-437.830266,-437.829321,-437.870787,9
87550,OC1CC11C2NC2C1=O,3.4084,70.88,-0.2349,-0.0185,0.2165,0.12329,30.244,-437.822749,-437.814766,-437.813822,-437.855348,9
87551,OC1CC11C2OC2C1=O,3.3301,66.86,-0.2428,-0.0298,0.213,0.110557,29.467,-457.703801,-457.69591,-457.694966,-457.736386,9
87552,OC1CC11N2CC2C1=O,1.9607,70.54,-0.2421,-0.0281,0.2141,0.123128,30.126,-437.827932,-437.819985,-437.819041,-437.86042,9
87553,CC1C2CC2C11CC1O,1.0817,82.8,-0.2373,0.0797,0.317,0.181826,34.715,-387.041518,-387.032727,-387.031783,-387.074472,9
87554,CC1C2CN2C11CC1O,1.6334,78.97,-0.2295,0.072,0.3015,0.170109,33.888,-403.080932,-403.07225,-403.071306,-403.113809,9
87555,CC1C2NC2C11CC1O,1.4607,79.57,-0.2222,0.0786,0.3008,0.170312,33.963,-403.07898,-403.070299,-403.069354,-403.111913,9
87556,CC1C2NC2C11CN1C,1.3242,83.31,-0.2187,0.0785,0.2972,0.182236,34.197,-383.190399,-383.181652,-383.180708,-383.223307,9
87557,CC1C2OC2C11CC1O,2.037,75.47,-0.2459,0.0743,0.3203,0.15759,33.174,-422.962959,-422.95439,-422.953446,-422.995846,9
87558,CC1C2OC2C11CN1C,1.9015,79.17,-0.2292,0.0795,0.3087,0.169483,33.425,-403.073768,-403.065119,-403.064175,-403.10665,9
87559,CC1CC11C(O)C2CN12,1.9257,79.36,-0.2358,0.0605,0.2963,0.170215,33.844,-403.083383,-403.074661,-403.073717,-403.116305,9
87560,CC1CC11C2CC2C1C,0.2047,89.65,-0.2362,0.0895,0.3257,0.205397,35.961,-351.119149,-351.11002,-351.109076,-351.152458,9
87561,CC1CC11C2CC2C1O,1.5918,82.37,-0.2431,0.0695,0.3126,0.181954,34.682,-387.047316,-387.038422,-387.037478,-387.08052,9
87562,CC1CC11C2CN2C1C,1.6496,85.92,-0.2206,0.0826,0.3032,0.193785,35.095,-367.157378,-367.148383,-367.147438,-367.190612,9
87563,CC1CC11C2NC2C1C,1.4613,86.51,-0.2219,0.0827,0.3046,0.193939,35.18,-367.157136,-367.148138,-367.147193,-367.190384,9
87564,CC1CC11C2NC2C1O,2.4805,79.15,-0.2333,0.0736,0.3069,0.170946,33.432,-403.086774,-403.078224,-403.07728,-403.119722,9
87565,CC1CC11C2OC2C1C,1.6749,82.49,-0.2465,0.0865,0.3331,0.181121,34.447,-387.041377,-387.03245,-387.031506,-387.07465,9
87566,CC1CC11C2OC2C1O,1.8034,75.24,-0.2485,0.0776,0.3261,0.15807,32.774,-422.96882,-422.960319,-422.959374,-423.001809,9
87567,CC1N2CC2C11CC1O,2.787,79.16,-0.2217,0.074,0.2958,0.170111,33.899,-403.079367,-403.070675,-403.069731,-403.112285,9
87568,CC1NC11C2CC2C1O,1.3723,78.89,-0.2363,0.0655,0.3019,0.170719,33.813,-403.091856,-403.083124,-403.08218,-403.124969,9
87569,CC1NC11C2CN2C1C,2.1311,82.46,-0.227,0.0724,0.2994,0.182268,34.357,-383.201985,-383.193082,-383.192138,-383.235216,9
87570,CC1NC11C2NC2C1C,1.2563,82.88,-0.2236,0.0774,0.3009,0.182503,34.419,-383.201811,-383.192916,-383.191972,-383.23506,9
87571,CC1NC11C2NC2C1O,1.5892,75.51,-0.2293,0.0678,0.2971,0.159595,32.645,-419.130523,-419.122095,-419.121151,-419.163427,9
87572,CC1NC11C2OC2C1C,1.7843,78.89,-0.2391,0.0753,0.3144,0.169665,33.688,-403.085181,-403.076363,-403.075419,-403.118439,9
87573,CC1NC11C2OC2C1O,0.5396,71.64,-0.24,0.0728,0.3128,0.146686,31.994,-439.011769,-439.003386,-439.002442,-439.044706,9
87574,CC1OC11C2CC2C1C,1.6778,82.42,-0.2442,0.0821,0.3263,0.181121,34.542,-387.050005,-387.04104,-387.040096,-387.083335,9
87575,CC1OC11C2CC2C1O,2.7618,75.12,-0.2421,0.0614,0.3034,0.157899,33.163,-422.975616,-422.966981,-422.966037,-423.008651,9
87576,CC1OC11C2CN2C1C,2.4895,78.8,-0.2305,0.0761,0.3066,0.169408,33.703,-403.086946,-403.078103,-403.077159,-403.120192,9
87577,CC1OC11C2NC2C1C,1.4825,79.13,-0.233,0.0702,0.3032,0.169668,33.774,-403.086799,-403.077968,-403.077024,-403.120044,9
87578,CC1OC11C2NC2C1O,2.7869,71.73,-0.2376,0.0594,0.297,0.146673,32.049,-439.013917,-439.005543,-439.004599,-439.046838,9
87579,CC1OC11C2OC2C1C,0.391,75.22,-0.2496,0.0715,0.3211,0.156863,33.019,-422.969651,-422.960902,-422.959958,-423.0029,9
87580,CC1OC11C2OC2C1O,1.2933,67.95,-0.2442,0.0622,0.3064,0.133802,31.363,-458.894656,-458.886348,-458.885404,-458.92757,9
87581,CN1CC11C2CC2C1O,2.6369,78.96,-0.2404,0.0836,0.324,0.170736,33.21,-403.083508,-403.075011,-403.074066,-403.116283,9
87582,CN1CC11C2NC2C1O,3.5331,75.93,-0.2215,0.0671,0.2887,0.159064,32.609,-419.118912,-419.110448,-419.109503,-419.151843,9
87583,CN1CC11C2OC2C1O,2.6897,72.03,-0.2314,0.0723,0.3037,0.146057,32.025,-439.000546,-438.992065,-438.991121,-439.033687,9
87584,OC1CC11C(O)C2CN12,2.3926,71.31,-0.2379,0.0456,0.2835,0.147144,32.069,-439.006797,-438.998625,-438.997681,-439.039218,9
87585,OC1CC11C2CC2C1O,1.9724,74.98,-0.2428,0.0555,0.2983,0.158291,33.493,-422.968062,-422.95937,-422.958425,-423.0012,9
87586,OC1CC11C2NC2C1O,2.3108,72.28,-0.2326,0.0751,0.3078,0.147442,32.087,-439.00685,-438.998662,-438.997718,-439.039429,9
87587,OC1CC11C2OC2C1O,2.5417,68.35,-0.2487,0.0723,0.321,0.134548,31.438,-458.889002,-458.880853,-458.879909,-458.921628,9
87588,CC1CC11C=CC2CC12,0.304,89.15,-0.2116,0.0223,0.2339,0.183584,32.808,-349.943044,-349.93497,-349.934026,-349.975271,9
87589,CC1CC11C=CC2NC12,1.3654,85.62,-0.2205,0.015,0.2355,0.17218,31.984,-365.980968,-365.973011,-365.972067,-366.013168,9
87590,CC1CC11C=CC2OC12,1.8869,81.47,-0.2328,0.0017,0.2345,0.159459,31.219,-385.8652,-385.85734,-385.856396,-385.897367,9
87591,CC1NC11C=CC2CC12,1.6147,85.38,-0.2204,0.0148,0.2352,0.172247,31.967,-365.987064,-365.979129,-365.978185,-366.019212,9
87592,CC1NC11C=CC2NC12,1.9519,81.91,-0.2287,0.0075,0.2361,0.160802,31.152,-382.024158,-382.016361,-382.015417,-382.056227,9
87593,CC1NC11C=CC2OC12,0.8237,77.78,-0.2419,-0.0065,0.2355,0.148068,30.388,-401.907572,-401.899872,-401.898927,-401.939611,9
87594,CC1OC11C=CC2CC12,1.8494,81.8,-0.2346,0.0039,0.2384,0.159482,31.264,-385.873734,-385.865889,-385.864944,-385.905832,9
87595,CC1OC11C=CC2NC12,1.1543,78.2,-0.2408,-0.0032,0.2376,0.147997,30.482,-401.910378,-401.902649,-401.901704,-401.942431,9
87596,CC1OC11C=CC2OC12,0.8882,74.01,-0.2483,-0.0173,0.231,0.135263,29.721,-421.792392,-421.78476,-421.783816,-421.824413,9
87597,CN1CC11C=CC2NC12,1.6702,82.51,-0.2119,0.0044,0.2164,0.160395,31.006,-382.012266,-382.004512,-382.003568,-382.044225,9
87598,CN1CC11C=CC2OC12,2.5986,78.37,-0.2234,-0.0091,0.2143,0.147738,30.212,-401.895234,-401.887594,-401.886649,-401.927147,9
87599,OC1CC11C=CC2CC12,1.5043,81.94,-0.2123,0.0234,0.2357,0.160023,31.517,-385.864956,-385.857205,-385.856261,-385.896864,9
87600,OC1CC11C=CC2CN12,0.7864,78.58,-0.2076,0.0132,0.2208,0.148072,30.667,-401.902869,-401.89527,-401.894326,-401.934616,9
87601,OC1CC11C=CC2NC12,2.5229,78.42,-0.2208,0.016,0.2369,0.148591,30.699,-401.902036,-401.894408,-401.893463,-401.933892,9
87602,OC1CC11C=CC2OC12,2.8632,74.21,-0.2336,0.0024,0.236,0.13585,29.939,-421.786117,-421.778576,-421.777632,-421.817962,9
87603,OC1CC11N=CN2CC12,1.9294,73.8,-0.2305,-0.0128,0.2177,0.137042,29.325,-417.964667,-417.957301,-417.956357,-417.996302,9
87604,CC1CC11C=CCC1=O,2.61,83.14,-0.2337,-0.013,0.2207,0.159028,32.31,-385.920058,-385.911667,-385.910723,-385.952974,9
87605,CC1CC11C=CNC1=O,3.0238,79.16,-0.2059,-0.0017,0.2042,0.1483,31.889,-401.99167,-401.983386,-401.982442,-402.024328,9
87606,CC1CC11N=CNC1=N,2.9126,80.69,-0.2159,-0.004,0.2119,0.148925,31.715,-398.150399,-398.142108,-398.141164,-398.183079,9
87607,CC1CC11N=CNC1=O,2.0661,75.47,-0.2377,-0.0157,0.222,0.137077,30.434,-418.055134,-418.047102,-418.046157,-418.087642,9
87608,CC1CC11N=COC1=O,2.2528,70.99,-0.2635,-0.0269,0.2365,0.124631,29.096,-437.930451,-437.922685,-437.92174,-437.962809,9
87609,CC1NC11C=CCC1=O,2.2189,79.67,-0.2399,-0.0267,0.2132,0.14779,31.385,-401.963116,-401.954878,-401.953934,-401.995907,9
87610,CC1NC11C=CNC1=O,2.832,75.65,-0.2167,-0.0167,0.2,0.137063,30.942,-418.033754,-418.025641,-418.024697,-418.066271,9
87611,CC1OC11C=CCC1=O,3.4526,75.91,-0.2397,-0.0357,0.204,0.134712,30.855,-421.840319,-421.832115,-421.83117,-421.873205,9
87612,CC1OC11C=CNC1=O,3.9486,72.09,-0.2228,-0.0294,0.1934,0.123822,30.508,-437.910326,-437.902216,-437.901272,-437.942924,9
87613,CN1CC11C=CCC1=O,3.5669,80.37,-0.2234,-0.0226,0.2008,0.147112,31.402,-401.945955,-401.937732,-401.936788,-401.978734,9
87614,CN1CC11C=CNC1=O,4.0133,76.58,-0.2097,-0.0161,0.1935,0.136248,31.06,-418.016799,-418.008656,-418.007711,-418.049321,9
87615,OC1CC11C=CCC1=O,2.1966,75.74,-0.2354,-0.0166,0.2188,0.135246,31.143,-421.840792,-421.832647,-421.831703,-421.873485,9
87616,OC1CC11C=CNC1=O,2.2743,71.82,-0.2074,-0.0036,0.2038,0.124543,30.701,-437.911965,-437.903936,-437.902992,-437.9444,9
87617,OC1CC11N=CNC1=N,4.4794,73.4,-0.2224,-0.0155,0.2069,0.125357,30.328,-434.072327,-434.064441,-434.063497,-434.104598,9
87618,OC1CC11N=CNC1=O,3.3771,68.3,-0.2427,-0.027,0.2157,0.113452,29.077,-453.976543,-453.968898,-453.967954,-454.008673,9
87619,OC1CC11N=COC1=O,2.2302,63.95,-0.2616,-0.0372,0.2244,0.100904,27.844,-473.850774,-473.843346,-473.842402,-473.882808,9
87620,CC1CC11C=CCC1C,0.2055,92.1,-0.2158,0.0282,0.2441,0.205989,36.008,-351.164273,-351.155122,-351.154178,-351.197794,9
87621,CC1CC11C=CCC1O,1.3305,85.28,-0.2251,0.0214,0.2465,0.182591,34.714,-387.091333,-387.08242,-387.081476,-387.124758,9
87622,CC1CC11N=COC1C,1.5402,80.25,-0.2256,0.0236,0.2492,0.170767,33.348,-403.161354,-403.15253,-403.151586,-403.195102,9
87623,CC1CC=CC11CC1O,1.2244,84.96,-0.2181,0.0275,0.2456,0.182614,34.66,-387.086878,-387.078094,-387.07715,-387.120007,9
87624,CC1NC11C=CCC1C,1.6469,88.33,-0.2216,0.0219,0.2435,0.194762,35.137,-367.209219,-367.200229,-367.199285,-367.242574,9
87625,CC1NC11C=CCC1O,1.8257,81.34,-0.227,0.0131,0.2401,0.17138,33.823,-403.135432,-403.126695,-403.125751,-403.168685,9
87626,CC1OC11C=CCC1C,1.8463,84.76,-0.235,0.012,0.2469,0.181945,34.482,-387.095912,-387.086964,-387.08602,-387.129361,9
87627,CC1OC11C=CCC1O,1.9984,78.14,-0.236,0.0088,0.2448,0.158223,33.401,-423.019588,-423.010764,-423.00982,-423.053098,9
87628,CC1OC=NC11CC1O,1.9202,72.8,-0.2275,0.0226,0.2502,0.14736,32.033,-439.083507,-439.07507,-439.074125,-439.116745,9
87629,CN1CC11C=CCC1O,2.7605,81.83,-0.2291,0.0061,0.2352,0.171244,33.17,-403.129275,-403.120771,-403.119827,-403.162267,9
87630,OC1CC11C=CCC1O,1.47,77.98,-0.2259,0.0226,0.2485,0.159087,33.394,-423.013424,-423.004854,-423.003909,-423.04649,9
87631,CC1C(=N)OC11CC1O,3.5683,74.34,-0.2484,0.0295,0.2779,0.145891,33.497,-439.063379,-439.054447,-439.053503,-439.096968,9
87632,CC1C(=O)CC11CC1O,3.7796,76.5,-0.2362,-0.017,0.2192,0.156615,34.587,-423.016233,-423.006977,-423.006033,-423.050599,9
87633,CC1C(=O)CC11CN1C,2.5857,80.39,-0.2319,-0.0222,0.2097,0.168321,34.952,-403.127488,-403.1181,-403.117156,-403.161776,9
87634,CC1C(=O)NC11CC1O,4.7176,73.75,-0.2382,0.0372,0.2754,0.145734,34.145,-439.084624,-439.075418,-439.074473,-439.118637,9
87635,CC1C(=O)OC11CC1O,4.7194,69.12,-0.2701,0.0112,0.2813,0.133936,32.435,-458.967719,-458.958956,-458.958011,-459.001193,9
87636,CC1CC11CC(=O)C1C,2.7647,83.49,-0.2364,-0.0176,0.2188,0.180164,35.862,-387.094059,-387.084481,-387.083537,-387.128689,9
87637,CC1CC11CC(=O)C1O,2.4696,76.69,-0.2439,-0.0283,0.2156,0.156868,34.541,-423.016334,-423.006996,-423.006052,-423.05058,9
87638,CC1CC11CC(=O)N1C,3.7669,81.85,-0.2254,0.0397,0.265,0.16957,34.763,-403.161484,-403.151994,-403.151049,-403.195845,9
87639,CC1CC11NC(=N)C1O,2.9543,78.4,-0.2294,0.0226,0.2521,0.157973,34.945,-419.179373,-419.169985,-419.169041,-419.21347,9
87640,CC1CC11NC(=O)C1C,3.7201,80.7,-0.2357,0.0368,0.2725,0.169269,35.441,-403.163743,-403.154148,-403.153204,-403.198203,9
87641,CC1CC11NC(=O)C1O,2.6871,73.7,-0.2418,0.0218,0.2636,0.14572,34.148,-439.083744,-439.074371,-439.073427,-439.118007,9
87642,CC1CC11OC(=N)C1C,2.6262,81.45,-0.2459,0.0289,0.2748,0.169579,34.699,-403.143079,-403.133822,-403.132878,-403.176986,9
87643,CC1CC11OC(=N)C1N,1.5544,78.07,-0.2462,0.0209,0.267,0.159003,34.165,-419.186646,-419.177537,-419.176593,-419.220389,9
87644,CC1CC11OC(=N)C1O,1.4169,74.53,-0.254,0.0144,0.2684,0.145817,33.544,-439.063153,-439.054001,-439.053057,-439.09718,9
87645,CC1CC11OC(=O)C1C,4.0193,76.25,-0.2681,0.0112,0.2793,0.157615,33.65,-423.047335,-423.038241,-423.037296,-423.08114,9
87646,CC1CC11OC(=O)C1N,2.9885,72.9,-0.2448,0.0032,0.248,0.146982,33.164,-439.090143,-439.08119,-439.080246,-439.123791,9
87647,CC1CC11OC(=O)C1O,3.1784,69.47,-0.2621,-0.0028,0.2593,0.133908,32.475,-458.965492,-458.95658,-458.955635,-458.999215,9
87648,CC1NC11CC(=O)C1C,2.5795,80.01,-0.2366,-0.0223,0.2143,0.168762,35.098,-403.138346,-403.128908,-403.127964,-403.172758,9
87649,CC1NC11CC(=O)C1O,1.6011,73.17,-0.2396,-0.0346,0.2049,0.145533,33.738,-439.060075,-439.050898,-439.049954,-439.094147,9
87650,CC1OC11CC(=O)C1C,2.213,76.31,-0.2408,-0.0264,0.2144,0.155908,34.456,-423.023346,-423.013988,-423.013044,-423.057639,9
87651,CC1OC11CC(=O)C1O,1.9512,69.25,-0.247,-0.0407,0.2063,0.13222,33.275,-458.943348,-458.934026,-458.933082,-458.978102,9
87652,CN1C(=O)CC11CC1O,4.8274,74.71,-0.2258,0.0402,0.266,0.146152,33.41,-439.081582,-439.072489,-439.071545,-439.115412,9
87653,CN1CC11CC(=O)C1O,4.4246,73.25,-0.2297,-0.0293,0.2004,0.145558,33.117,-439.049167,-439.040385,-439.039441,-439.082605,9
87654,NC1C(=N)OC11CC1O,4.5575,71.16,-0.2462,0.0209,0.2671,0.135104,33.05,-455.104265,-455.095522,-455.094578,-455.137627,9
87655,NC1C(=O)OC11CC1O,5.5963,65.87,-0.2521,0.0031,0.2552,0.123182,32.002,-475.008557,-474.999995,-474.999051,-475.041774,9
87656,OC1CC11CC(=O)C1O,3.3734,69.63,-0.2429,-0.0285,0.2144,0.133238,33.316,-458.937965,-458.92892,-458.927976,-458.971945,9
87657,OC1CC11NC(=N)C1O,3.3982,71.24,-0.2323,0.0199,0.2522,0.134529,33.472,-455.10122,-455.092149,-455.091205,-455.135212,9
87658,OC1CC11NC(=O)C1O,3.678,66.4,-0.2454,0.014,0.2593,0.122215,32.694,-475.004443,-474.995409,-474.994465,-475.038624,9
87659,OC1CC11OC(=N)C1O,1.0131,67.17,-0.2568,-0.003,0.2538,0.122362,32.195,-474.982175,-474.973514,-474.97257,-475.015536,9
87660,OC1CC11OC(=O)C1O,3.0405,62.16,-0.2635,-0.0149,0.2486,0.109975,31.396,-494.88399,-494.875279,-494.874335,-494.91756,9
87661,CC1CC11CC(=O)C=C1,4.0018,85.14,-0.2326,-0.041,0.1917,0.159342,32.147,-385.92183,-385.913523,-385.912578,-385.954805,9
87662,CC1CC11NC(=O)C=C1,4.6864,81.79,-0.2296,-0.0263,0.2033,0.14792,32.021,-401.987439,-401.979053,-401.978109,-402.02043,9
87663,CC1CC11OC(=N)C=C1,4.0641,84.32,-0.2254,-0.0313,0.194,0.147909,31.327,-401.962037,-401.953962,-401.953018,-401.994588,9
87664,CC1CC11OC(=O)C=C1,4.8243,78.17,-0.252,-0.0424,0.2096,0.135825,30.289,-421.868106,-421.860201,-421.859257,-421.900547,9
87665,CC1NC11CC(=O)C=C1,4.0649,82.21,-0.2358,-0.05,0.1858,0.147862,31.363,-401.965643,-401.957451,-401.956507,-401.998591,9
87666,CC1OC11CC(=O)C=C1,3.185,77.29,-0.2443,-0.0562,0.1881,0.135031,30.704,-421.848917,-421.840811,-421.839867,-421.881787,9
87667,CN1CC11CC(=O)C=C1,3.0121,81.31,-0.2384,-0.0483,0.1902,0.147496,31.205,-401.953065,-401.944945,-401.944001,-401.985822,9
87668,OC1CC11CC(=O)C=C1,5.0422,77.64,-0.2324,-0.0423,0.1901,0.135572,30.985,-421.843044,-421.83498,-421.834036,-421.875807,9
87669,OC1CC11NC(=O)C=C1,5.7409,74.39,-0.2309,-0.0294,0.2016,0.124713,30.349,-437.908177,-437.900385,-437.899441,-437.940359,9
87670,OC1CC11OC(=N)C=C1,4.0604,76.74,-0.2335,-0.0413,0.1922,0.124231,30.049,-437.882277,-437.874554,-437.87361,-437.914452,9
87671,OC1CC11OC(=O)C=C1,4.1735,70.81,-0.2549,-0.053,0.2019,0.112061,29.08,-457.787792,-457.780204,-457.779259,-457.819901,9
87672,CC1(C)CC2(CC2O)C1,1.3515,86.44,-0.2313,0.0754,0.3067,0.203234,38.611,-388.268218,-388.258038,-388.257094,-388.303361,9
87673,CC1(C)CC2(CC2O)O1,1.1734,79.65,-0.2214,0.0725,0.2939,0.179434,37.058,-424.199827,-424.190166,-424.189222,-424.23413,9
87674,CC1(O)CC2(CC2O)C1,1.3158,79.54,-0.243,0.072,0.315,0.180092,37.183,-424.198406,-424.188857,-424.187913,-424.232327,9
87675,CC1CC11CC(C)(C)C1,0.1209,93.8,-0.2538,0.0815,0.3353,0.227242,39.532,-352.347986,-352.337859,-352.336915,-352.382644,9
87676,CC1CC11CC(C)(C)O1,1.479,86.7,-0.2177,0.0855,0.3033,0.202994,38.306,-388.278767,-388.268788,-388.267844,-388.313424,9
87677,CC1CC11CC(C)(O)C1,1.2673,86.75,-0.2454,0.0748,0.3202,0.203591,38.447,-388.276175,-388.266289,-388.265344,-388.310478,9
87678,CC1NC11CC(C)(O)C1,2.0233,83.25,-0.2351,0.0714,0.3065,0.192162,37.695,-404.320835,-404.311068,-404.310124,-404.355183,9
87679,CC1OC11CC(C)(C)C1,1.8258,86.39,-0.2526,0.0777,0.3303,0.203106,38.095,-388.279823,-388.269945,-388.269001,-388.314115,9
87680,CC1OC11CC(C)(O)C1,1.8335,79.52,-0.2519,0.0656,0.3174,0.179338,37.02,-424.206859,-424.1972,-424.196256,-424.241097,9
87681,CN1CC11CC(C)(O)C1,1.4854,83.45,-0.2231,0.0716,0.2948,0.191863,37.489,-404.310693,-404.301012,-404.300068,-404.344714,9
87682,CC1CC11CC(C)C1=O,2.8339,85.26,-0.2294,-0.0148,0.2146,0.180926,35.524,-387.100496,-387.090901,-387.089957,-387.13517,9
87683,CC1CC11CC(O)C1=O,2.1707,78.01,-0.2307,-0.0273,0.2034,0.157088,34.431,-423.020627,-423.011141,-423.010197,-423.055433,9
87684,CC1CC11CN(C)C1=O,3.5301,83.18,-0.2377,0.0372,0.275,0.170228,34.322,-403.163753,-403.154226,-403.153282,-403.198292,9
87685,CC1CC11NC(C)C1=O,2.4612,81.98,-0.2287,-0.0204,0.2083,0.169312,34.991,-403.139384,-403.129895,-403.128951,-403.17388,9
87686,CC1CC11OC(C)C1=O,1.4425,78.45,-0.2414,-0.0268,0.2146,0.156503,34.186,-423.02085,-423.011491,-423.010547,-423.055168,9
87687,CC1CC2(CC2O)C1=O,2.69,78.02,-0.2312,-0.0176,0.2136,0.157142,34.373,-423.020878,-423.011515,-423.010571,-423.055407,9
87688,CC1CC2(CN2C)C1=O,3.7361,82.15,-0.2261,-0.025,0.2011,0.169016,34.614,-403.128218,-403.118829,-403.117885,-403.162569,9
87689,CC1NC11CC(C)C1=O,2.0269,81.95,-0.238,-0.0279,0.21,0.169594,34.663,-403.143478,-403.134046,-403.133102,-403.178013,9
87690,CC1NC11CC(O)C1=O,0.6312,74.99,-0.2354,-0.0405,0.1949,0.14586,33.512,-439.06261,-439.053371,-439.052427,-439.097223,9
87691,CC1NC11CN(C)C1=O,2.7197,79.79,-0.2435,0.0244,0.2679,0.158873,33.53,-419.207758,-419.198365,-419.197421,-419.242178,9
87692,CC1NC2(CC2O)C1=O,2.7472,74.65,-0.2381,-0.0274,0.2107,0.146167,33.1,-439.062514,-439.053676,-439.052732,-439.09624,9
87693,CC1OC11CC(C)C1=O,3.4369,77.62,-0.2369,-0.0371,0.1997,0.156555,34.086,-423.02214,-423.012778,-423.011833,-423.056686,9
87694,CC1OC11CC(O)C1=O,1.9785,70.68,-0.2361,-0.0501,0.186,0.13274,32.955,-458.94132,-458.932114,-458.93117,-458.976313,9
87695,CC1OC11CN(C)C1=N,3.9708,80.48,-0.2228,0.0235,0.2463,0.157515,34.04,-419.179834,-419.170277,-419.169333,-419.214644,9
87696,CC1OC11CN(C)C1=O,4.1927,75.79,-0.2449,0.0148,0.2597,0.145916,32.894,-439.087206,-439.077919,-439.076975,-439.121513,9
87697,CC1OC2(CC2O)C1=O,1.5758,71.13,-0.2442,-0.0351,0.2091,0.13293,32.774,-458.940907,-458.931996,-458.931052,-458.974716,9
87698,CN1CC11CC(O)C1=O,2.9207,74.79,-0.2331,-0.0378,0.1953,0.145164,33.516,-439.048316,-439.039037,-439.038092,-439.082782,9
87699,CN1CC11CN(C)C1=O,4.5262,79.97,-0.2311,0.026,0.2571,0.158286,33.422,-419.192159,-419.18283,-419.181886,-419.226423,9
87700,CN1CC2(CC2O)C1=O,3.0874,75.98,-0.2382,0.0343,0.2725,0.146577,33.113,-439.084346,-439.075104,-439.07416,-439.118622,9
87701,OC1CC11CC(O)C1=O,2.7116,70.82,-0.2312,-0.0301,0.2011,0.133343,33.261,-458.940408,-458.931185,-458.930241,-458.974959,9
87702,CC1C(O)CC11CC1O,1.8777,79.27,-0.2417,0.0722,0.3139,0.180578,36.86,-424.192925,-424.183216,-424.182272,-424.227216,9
87703,CC1C(O)CC11CN1C,0.8174,83.09,-0.2215,0.069,0.2905,0.192351,37.095,-404.304793,-404.294974,-404.29403,-404.339252,9
87704,CC1CC11CC(C)C1C,0.1541,92.91,-0.2534,0.0811,0.3345,0.227843,39.154,-352.345113,-352.334987,-352.334042,-352.379702,9
87705,CC1CC11CC(C)C1O,1.4703,85.78,-0.2461,0.0656,0.3117,0.204643,37.776,-388.273658,-388.263822,-388.262877,-388.308048,9
87706,CC1CC11CC(O)C1C,1.497,85.75,-0.252,0.0677,0.3197,0.204285,38.035,-388.271642,-388.261695,-388.260751,-388.306083,9
87707,CC1CC11CC(O)C1O,2.19,78.62,-0.2462,0.0536,0.2998,0.181267,36.168,-424.199356,-424.189914,-424.18897,-424.233323,9
87708,CC1CC11OC(C)C1C,1.6084,86.04,-0.219,0.081,0.3,0.20367,37.797,-388.273122,-388.263062,-388.262118,-388.308144,9
87709,CC1CC11OC(C)C1O,0.5849,78.97,-0.2289,0.0602,0.289,0.18026,36.489,-424.199529,-424.189751,-424.188807,-424.234254,9
87710,CC1CC2(CC2O)C1C,1.458,85.62,-0.2305,0.0757,0.3062,0.203941,38.197,-388.265348,-388.255247,-388.254303,-388.30019,9
87711,CC1CC2(CC2O)C1O,1.7479,78.52,-0.2366,0.0683,0.3049,0.180639,36.782,-424.193857,-424.183991,-424.183047,-424.228882,9
87712,CC1CC2(CN2C)C1O,1.9357,83.68,-0.222,0.0641,0.286,0.192529,36.964,-404.303534,-404.29378,-404.292836,-404.33781,9
87713,CC1NC11CC(C)C1O,1.4758,82.26,-0.2373,0.0617,0.299,0.193291,36.991,-404.319293,-404.3096,-404.308656,-404.353514,9
87714,CC1NC11CC(O)C1C,2.1052,82.31,-0.2371,0.0627,0.2998,0.193007,37.201,-404.315961,-404.306164,-404.305219,-404.350364,9
87715,CC1NC11CC(O)C1O,1.3121,75.07,-0.2387,0.0534,0.292,0.169824,35.446,-440.244803,-440.23542,-440.234476,-440.278831,9
87716,CC1OC11CC(C)C1C,1.7791,85.58,-0.2499,0.0733,0.3233,0.203702,37.716,-388.277607,-388.267672,-388.266727,-388.312044,9
87717,CC1OC11CC(C)C1O,1.9494,78.85,-0.2491,0.0558,0.3049,0.180181,36.521,-424.203396,-424.193653,-424.192709,-424.237666,9
87718,CC1OC11CC(O)C1C,1.239,78.58,-0.2527,0.056,0.3087,0.179973,36.623,-424.20156,-424.191769,-424.190825,-424.236071,9
87719,CC1OC11CC(O)C1O,1.6759,71.83,-0.2565,0.042,0.2985,0.157041,34.746,-460.129408,-460.120183,-460.119238,-460.163302,9
87720,CC1OC11CN(C)C1C,1.0747,84.05,-0.217,0.0821,0.2991,0.191616,36.89,-404.314362,-404.304427,-404.303483,-404.348872,9
87721,CC1OC2(CC2O)C1C,2.9202,78.5,-0.2286,0.07,0.2985,0.180344,36.248,-424.194948,-424.185399,-424.184454,-424.229287,9
87722,CC1OC2(CC2O)C1O,1.5685,71.54,-0.2368,0.0575,0.2943,0.157061,34.805,-460.120759,-460.111585,-460.110641,-460.154665,9
87723,CN1CC11CC(O)C1O,2.4755,75.4,-0.2453,0.0728,0.3182,0.170384,34.208,-440.238669,-440.229871,-440.228927,-440.271855,9
87724,OC1CC11CC(O)C1O,2.4304,71.51,-0.2445,0.0635,0.308,0.158235,34.545,-460.122637,-460.113731,-460.112786,-460.155977,9
87725,CC1CC11CC(C)C=C1,0.1779,93.51,-0.2156,0.0284,0.244,0.205871,36.079,-351.16577,-351.156515,-351.155571,-351.199721,9
87726,CC1CC11CC(O)C=C1,1.8596,85.87,-0.2294,0.0137,0.2431,0.18251,34.795,-387.090941,-387.081946,-387.081002,-387.125029,9
87727,CC1CC11OC(C)C=C1,1.206,86.98,-0.2068,0.0171,0.2239,0.181339,34.83,-387.090642,-387.081574,-387.08063,-387.12444,9
87728,CC1CC2(CC2O)C=C1,1.2851,86.3,-0.2182,0.026,0.2442,0.182295,34.834,-387.08762,-387.078643,-387.077699,-387.121522,9
87729,CC1NC11CC(C)C=C1,1.2705,90.44,-0.2182,0.0164,0.2347,0.194617,35.224,-367.211923,-367.202825,-367.201881,-367.245774,9
87730,CC1NC11CC(O)C=C1,2.3214,82.83,-0.2269,0.0026,0.2295,0.171232,33.916,-403.135959,-403.127119,-403.126175,-403.170092,9
87731,CC1OC11CC(C)C=C1,1.8472,85.94,-0.2377,0.0113,0.249,0.181775,34.556,-387.096933,-387.087888,-387.086943,-387.130985,9
87732,CC1OC11CC(O)C=C1,1.7814,78.32,-0.2468,-0.0034,0.2434,0.158394,33.26,-423.020593,-423.011857,-423.010913,-423.054406,9
87733,CC1OC2(CC2O)C=C1,2.6847,79.25,-0.216,0.0077,0.2238,0.157975,33.32,-423.012447,-423.003875,-423.002931,-423.04561,9
87734,CN1CC11CC(O)C=C1,0.9118,82.56,-0.2235,0.0078,0.2314,0.170876,33.75,-403.123994,-403.115276,-403.114332,-403.157468,9
87735,OC1CC11CC(O)C=C1,3.0195,78.52,-0.2321,0.0116,0.2437,0.158993,33.517,-423.01279,-423.004118,-423.003174,-423.046507,9
87736,CC1CC11CC(C1)C#C,0.8739,90.88,-0.2501,0.0513,0.3014,0.180908,35.976,-349.902074,-349.892722,-349.891778,-349.936246,9
87737,CC1CC11CC(C1)C#N,4.4267,85.22,-0.2781,0.0308,0.3089,0.170799,33.787,-366.010782,-366.001812,-366.000867,-366.044817,9
87738,CC1CC11CC(N1)C#N,4.9733,81.53,-0.2334,0.0178,0.2512,0.159151,33.279,-382.047375,-382.038494,-382.03755,-382.081269,9
87739,CC1CC11CC(O1)C#C,1.7049,83.14,-0.2299,0.0232,0.2531,0.156728,34.449,-385.822384,-385.813231,-385.812287,-385.85665,9
87740,CC1CC11CC(O1)C#N,4.4837,77.53,-0.2504,0.0018,0.2522,0.146467,32.376,-401.92797,-401.919182,-401.918238,-401.962017,9
87741,CC1NC11CC(C1)C#N,4.4217,81.82,-0.2545,0.0293,0.2838,0.159518,32.953,-382.05591,-382.047119,-382.046175,-382.089693,9
87742,CC1OC11CC(C1)C#C,1.7653,83.47,-0.2551,0.0478,0.3029,0.156826,34.455,-385.83343,-385.824337,-385.823392,-385.867334,9
87743,CC1OC11CC(C1)C#N,4.5659,77.98,-0.2752,0.0269,0.3021,0.146669,32.29,-401.941217,-401.932505,-401.931561,-401.974945,9
87744,CN1CC11CC(C1)C#N,3.7418,81.18,-0.24,0.0295,0.2695,0.159085,32.749,-382.044097,-382.035321,-382.034377,-382.078146,9
87745,OC1CC11CC(C1)C#C,1.9274,83.67,-0.2467,0.051,0.2977,0.157435,34.694,-385.824105,-385.815076,-385.814132,-385.857911,9
87746,OC1CC11CC(C1)C#N,5.2287,78.07,-0.2675,0.0307,0.2981,0.147269,32.516,-401.932884,-401.924233,-401.923289,-401.966547,9
87747,OC1CC11CC(N1)C#N,5.395,74.44,-0.2375,0.0162,0.2537,0.135632,31.976,-417.969018,-417.960485,-417.959541,-418.002489,9
87748,OC1CC11CC(O1)C#C,1.6653,76.0,-0.2335,0.0204,0.254,0.133184,33.18,-421.743293,-421.734482,-421.733538,-421.777128,9
87749,OC1CC11CC(O1)C#N,4.595,70.43,-0.254,-0.0012,0.2528,0.122897,31.105,-437.848696,-437.840245,-437.839301,-437.882356,9
87750,CC1CC11CC(C1)C=O,3.0062,85.2,-0.2435,-0.0211,0.2224,0.180855,34.761,-387.079979,-387.070626,-387.069682,-387.11484,9
87751,CC1CC11CC(O1)C=O,3.0209,77.29,-0.2353,-0.034,0.2013,0.156507,33.431,-423.001806,-422.992592,-422.991647,-423.036693,9
87752,CC1CC11CN(C1)C=O,4.4279,82.97,-0.2382,0.0271,0.2653,0.170284,33.458,-403.146208,-403.136968,-403.136024,-403.181411,9
87753,CC1NC11CC(C1)C=O,2.7227,81.96,-0.2483,-0.0239,0.2245,0.169556,33.946,-403.125821,-403.116644,-403.1157,-403.160386,9
87754,CC1NC11CN(C1)C=O,3.5594,79.46,-0.2423,0.0228,0.2651,0.158795,32.717,-419.190724,-419.181595,-419.180651,-419.225977,9
87755,CC1OC11CC(C1)C=O,2.4215,78.2,-0.2526,-0.0263,0.2263,0.156817,33.231,-423.011733,-423.002668,-423.001724,-423.046172,9
87756,CC1OC11CN(C1)C=O,4.0976,75.68,-0.2466,0.0186,0.2652,0.145893,32.07,-439.075193,-439.066131,-439.065187,-439.110774,9
87757,CN1CC11CC(C1)C=O,2.6702,81.44,-0.2357,-0.0207,0.215,0.169051,33.821,-403.113968,-403.104773,-403.103829,-403.148735,9
87758,CN1CC12CN(C2)C=O,4.6109,79.85,-0.2411,0.0224,0.2636,0.158452,32.528,-419.179348,-419.170304,-419.16936,-419.214365,9
87759,OC1CC11CC(C1)C=O,4.1311,78.11,-0.2421,-0.0207,0.2214,0.157363,33.484,-423.001889,-422.992865,-422.991921,-423.036337,9
87760,OC1CC11CC(O1)C=O,2.5942,69.74,-0.2356,-0.0315,0.2041,0.132896,32.09,-458.922257,-458.913369,-458.912425,-458.956944,9
87761,OC1CC11CN(C1)C=O,5.1892,75.84,-0.2379,0.028,0.2659,0.146746,32.187,-439.067643,-439.058731,-439.057787,-439.102423,9
87762,CC12CC1C1(CC1O)C2,1.7265,83.62,-0.2336,0.075,0.3086,0.18133,35.121,-387.04495,-387.035938,-387.034993,-387.078307,9
87763,CC12CC1C1(CC1O)O2,1.8992,76.52,-0.2216,0.0619,0.2835,0.156932,33.879,-422.963631,-422.954871,-422.953927,-422.99671,9
87764,CC12CC3(CC3O)C1N2,2.2225,80.38,-0.2383,0.0751,0.3134,0.170236,34.158,-403.088843,-403.080092,-403.079148,-403.121887,9
87765,CC12CC3(CC3O)C1O2,2.596,76.84,-0.2396,0.0744,0.314,0.157112,33.705,-422.968563,-422.959832,-422.958888,-423.001659,9
87766,CC12CN1C1(CC1O)C2,2.4512,79.77,-0.2311,0.0724,0.3035,0.169746,34.273,-403.085769,-403.077033,-403.076089,-403.118659,9
87767,CC1CC11CC2(C)CC12,0.2667,91.2,-0.2308,0.0957,0.3265,0.205044,36.295,-351.123015,-351.113828,-351.112884,-351.156377,9
87768,CC1CC11CC2(C)NC12,1.614,87.96,-0.2159,0.0826,0.2985,0.193599,35.571,-367.161933,-367.152862,-367.151917,-367.19524,9
87769,CC1CC11CC2(C)OC12,1.7196,83.94,-0.2391,0.0945,0.3336,0.180645,34.993,-387.0482,-387.039141,-387.038197,-387.081622,9
87770,CC1CC11CC2(O)CC12,1.2226,83.6,-0.2362,0.0821,0.3183,0.181366,35.198,-387.045095,-387.036179,-387.035235,-387.078193,9
87771,CC1CC11OC2(C)CC12,1.4327,84.09,-0.2208,0.0824,0.3031,0.180636,35.067,-387.043469,-387.034461,-387.033517,-387.076714,9
87772,CC1NC11CC2(C)NC12,2.0695,84.5,-0.222,0.077,0.299,0.182158,34.83,-383.206371,-383.197406,-383.196462,-383.239659,9
87773,CC1NC11CC2(C)OC12,1.1086,80.52,-0.2384,0.0779,0.3163,0.169295,34.195,-403.092006,-403.083101,-403.082157,-403.125308,9
87774,CC1NC11CC2(O)CC12,2.102,80.2,-0.2293,0.0794,0.3086,0.169921,34.447,-403.090019,-403.081215,-403.08027,-403.123089,9
87775,CC1OC11CC2(C)CC12,1.7024,83.96,-0.2439,0.0872,0.3311,0.180839,34.854,-387.054037,-387.045061,-387.044117,-387.087314,9
87776,CC1OC11CC2(C)NC12,1.4602,80.54,-0.2269,0.0727,0.2996,0.169298,34.174,-403.092083,-403.08319,-403.082246,-403.125358,9
87777,CC1OC11CC2(C)OC12,0.7497,76.58,-0.2467,0.0782,0.3249,0.156529,33.489,-422.976918,-422.968118,-422.967174,-423.010142,9
87778,CC1OC11CC2(O)CC12,2.9354,76.36,-0.2502,0.0763,0.3265,0.157181,33.714,-422.975414,-422.966738,-422.965794,-423.008361,9
87779,CN1CC11CC2(C)NC12,2.2694,84.58,-0.2204,0.078,0.2983,0.181913,34.551,-383.195642,-383.186782,-383.185838,-383.228722,9
87780,CN1CC11CC2(C)OC12,2.5807,80.55,-0.2258,0.089,0.3148,0.169041,33.931,-403.081173,-403.072363,-403.071419,-403.114274,9
87781,CN1CC11CC2(O)CC12,1.6572,80.24,-0.2223,0.0784,0.3007,0.169722,34.16,-403.079084,-403.070386,-403.069442,-403.111956,9
87782,OC1CC11CC2(O)CC12,2.1542,76.28,-0.2316,0.0691,0.3007,0.157817,33.914,-422.966119,-422.957507,-422.956563,-422.998968,9
87783,CC1CC11CC2(CC2)C1,0.1292,91.4,-0.2489,0.0873,0.3362,0.205198,35.831,-351.121204,-351.11206,-351.111116,-351.15573,9
87784,CC1CC11CC2(CC2)O1,1.4705,84.28,-0.2115,0.0784,0.29,0.180873,34.619,-387.045555,-387.036674,-387.035729,-387.079191,9
87785,CC1CC11CC2(CO2)C1,1.7708,83.9,-0.2572,0.0716,0.3289,0.181209,34.206,-387.047348,-387.038507,-387.037563,-387.081045,9
87786,CC1NC11CC2(CO2)C1,1.4407,80.42,-0.2407,0.0636,0.3043,0.169714,33.487,-403.091776,-403.083035,-403.082091,-403.125694,9
87787,CC1OC11CC2(CC2)C1,1.7387,83.92,-0.2541,0.0739,0.328,0.181054,34.378,-387.052583,-387.043721,-387.042777,-387.08626,9
87788,CC1OC11CC2(CN2)C1,1.5717,80.34,-0.2421,0.0649,0.3071,0.169681,33.542,-403.093953,-403.085207,-403.084263,-403.127825,9
87789,CC1OC11CC2(CO2)C1,0.2306,76.68,-0.2565,0.0551,0.3116,0.156728,32.893,-422.977281,-422.968586,-422.967642,-423.011619,9
87790,OC1CC11CC2(CC2)C1,1.3167,84.3,-0.2443,0.0788,0.3231,0.181608,34.603,-387.043077,-387.03425,-387.033306,-387.077097,9
87791,OC1CC11CC2(CC2)O1,1.407,77.19,-0.2149,0.0671,0.282,0.157274,33.377,-422.966313,-422.957743,-422.956798,-422.999641,9
87792,OC1CC11CC2(CN2)C1,2.24,80.62,-0.2359,0.0738,0.3098,0.170384,33.693,-403.085291,-403.076615,-403.075671,-403.11928,9
87793,OC1CC11CC2(CO2)C1,2.4412,76.48,-0.2379,0.0672,0.3051,0.157048,33.336,-422.966472,-422.957548,-422.956604,-423.000915,9
87794,CC1C2CC3(CC3O)C12,1.5912,82.49,-0.2232,0.07,0.2932,0.18159,34.887,-387.037184,-387.028171,-387.027227,-387.070607,9
87795,CC1C2CC3(CC3O)N12,1.1427,79.24,-0.2226,0.0691,0.2917,0.170271,33.772,-403.079627,-403.071022,-403.070078,-403.11239,9
87796,CC1C2N1CC21CC1O,2.6809,80.66,-0.2205,0.0748,0.2953,0.169986,33.904,-403.081087,-403.072334,-403.07139,-403.114201,9
87797,CC1C2OC3(CC3O)C12,2.6466,75.52,-0.2342,0.0584,0.2926,0.157846,33.011,-422.956598,-422.948175,-422.947231,-422.98926,9
87798,CC1CC11CC2C(C)C12,0.141,90.06,-0.2333,0.0882,0.3216,0.205465,35.871,-351.117606,-351.108514,-351.10757,-351.150911,9
87799,CC1CC11CC2C(O)C12,1.313,82.56,-0.2335,0.0707,0.3042,0.181994,34.548,-387.042612,-387.033795,-387.032851,-387.075741,9
87800,CC1CC11CC2C1N2C,1.1171,88.46,-0.2107,0.0939,0.3046,0.19325,35.214,-367.148952,-367.139963,-367.139019,-367.182219,9
87801,CC1CC11CN2C(C)C12,1.7991,86.3,-0.2172,0.077,0.2942,0.193823,35.011,-367.155251,-367.146258,-367.145313,-367.188547,9
87802,CC1CC11OC2C(C)C12,1.4223,83.06,-0.2222,0.0765,0.2987,0.181145,34.491,-387.035803,-387.026909,-387.025965,-387.069021,9
87803,CC1CC11OC2C(O)C12,1.5153,75.36,-0.2255,0.0589,0.2844,0.157884,32.878,-422.959404,-422.950984,-422.95004,-422.992206,9
87804,CC1NC11CC2C(O)C12,2.2966,79.19,-0.225,0.0679,0.2929,0.170483,33.831,-403.087482,-403.078735,-403.077791,-403.12069,9
87805,CC1NC11CC2C1N2C,1.791,84.91,-0.2171,0.0815,0.2986,0.181904,34.431,-383.1932,-383.184347,-383.183403,-383.226385,9
87806,CC1NC11CN2C(C)C12,2.4432,82.87,-0.217,0.0713,0.2883,0.182426,34.221,-383.199661,-383.190831,-383.189887,-383.232845,9
87807,CC1C2CC3(OC3C)C12,1.759,82.65,-0.2453,0.085,0.3303,0.181328,34.384,-387.048509,-387.039638,-387.038694,-387.081754,9
87808,CC1OC11CC2C(O)C12,1.6987,75.36,-0.2425,0.0697,0.3121,0.157827,33.042,-422.97308,-422.964515,-422.963571,-423.006103,9
87809,CC1OC11CC2C1N2C,1.3111,80.93,-0.2209,0.0829,0.3039,0.169145,33.733,-403.078711,-403.069955,-403.069011,-403.111824,9
87810,CC1OC11CN2C(C)C12,2.7692,79.0,-0.228,0.0751,0.3031,0.169488,33.598,-403.084718,-403.07591,-403.074966,-403.118007,9
87811,CN1C2CC3(CC3O)C12,1.5601,79.22,-0.2297,0.0657,0.2954,0.169807,33.931,-403.07026,-403.061434,-403.060489,-403.103483,9
87812,CN1CC11CC2C(O)C12,1.3278,78.98,-0.2252,0.078,0.3032,0.170365,33.51,-403.079055,-403.070418,-403.069474,-403.112092,9
87813,OC1CC11CC2C(O)C12,2.6646,75.29,-0.2308,0.0638,0.2946,0.158482,33.268,-422.963612,-422.955131,-422.954187,-422.996468,9
87814,OC1CC11OC2C(O)C12,2.6301,67.96,-0.2327,0.041,0.2737,0.134285,31.627,-458.878645,-458.870532,-458.869588,-458.911212,9
87815,CC12CC1CC21CC1O,1.1213,83.29,-0.2311,0.0774,0.3085,0.181654,34.981,-387.043475,-387.034648,-387.033704,-387.07632,9
87816,CC12CC1OC21CC1O,1.5121,76.03,-0.2222,0.0638,0.286,0.157124,33.772,-422.959008,-422.950341,-422.949397,-422.991787,9
87817,CC12CN1CC21CC1O,2.8144,79.47,-0.2193,0.0713,0.2907,0.169991,34.115,-403.082504,-403.073808,-403.072864,-403.115272,9
87818,CC12NC1CC21CC1O,1.1513,79.95,-0.2167,0.0756,0.2923,0.170098,34.3,-403.083011,-403.07427,-403.073326,-403.115848,9
87819,CC12OC1CC21CC1O,2.5664,75.77,-0.2444,0.0624,0.3068,0.157269,33.592,-422.968232,-422.959565,-422.958621,-423.001139,9
87820,CC1CC11CC2CC12C,0.2662,90.24,-0.2303,0.0926,0.3229,0.205131,36.27,-351.12273,-351.113542,-351.112598,-351.156013,9
87821,CC1CC11CC2CC12O,1.2036,83.14,-0.2312,0.0731,0.3043,0.181378,35.186,-387.045821,-387.03684,-387.035896,-387.07899,9
87822,CC1CC11CC2NC12C,1.6284,86.98,-0.2162,0.0816,0.2978,0.193626,35.561,-367.161782,-367.152701,-367.151757,-367.195031,9
87823,CC1CC11CC2OC12C,1.7413,82.95,-0.2393,0.0888,0.3281,0.180769,34.934,-387.048035,-387.038999,-387.038055,-387.081328,9
87824,CC1CC11CN2CC12C,1.7023,86.35,-0.219,0.0845,0.3035,0.193461,35.427,-367.162016,-367.152931,-367.151987,-367.195283,9
87825,CC1CC11OC2CC12C,1.655,83.17,-0.221,0.082,0.303,0.180667,35.025,-387.039161,-387.030113,-387.029168,-387.07243,9
87826,CC1CC11OC2CC12O,2.1302,76.18,-0.2245,0.0676,0.2921,0.157022,33.854,-422.960111,-422.951355,-422.95041,-422.993119,9
87827,CC1NC11CC2CC12O,2.4975,79.73,-0.2255,0.0622,0.2877,0.170182,34.293,-403.091477,-403.082673,-403.081729,-403.124513,9
87828,CC1NC11CC2NC12C,2.2214,83.49,-0.2228,0.0693,0.2921,0.182192,34.813,-383.206216,-383.197234,-383.19629,-383.239456,9
87829,CC1NC11CC2OC12C,1.3598,79.51,-0.2379,0.0691,0.307,0.169336,34.178,-403.091974,-403.083043,-403.082099,-403.125249,9
87830,CC1NC11CN2CC12C,2.3332,83.0,-0.2184,0.0703,0.2887,0.182003,34.678,-383.206574,-383.197593,-383.196649,-383.239829,9
87831,CC1OC11CC2CC12C,1.5074,83.19,-0.2426,0.0925,0.3351,0.180878,34.868,-387.054482,-387.045424,-387.04448,-387.087829,9
87832,CC1OC11CC2CC12O,2.6698,75.98,-0.2454,0.0703,0.3157,0.157133,33.721,-422.973658,-422.964867,-422.963923,-423.006779,9
87833,CC1OC11CC2NC12C,1.2135,79.79,-0.2258,0.0785,0.3044,0.169402,34.157,-403.092744,-403.083819,-403.082875,-403.125991,9
87834,CC1OC11CC2OC12C,0.2801,75.84,-0.2455,0.0823,0.3278,0.156549,33.497,-422.977697,-422.968824,-422.96788,-423.010997,9
87835,CC1OC11CN2CC12C,2.434,79.47,-0.2301,0.0834,0.3135,0.169183,34.01,-403.092475,-403.08354,-403.082596,-403.125772,9
87836,CN1CC11CC2CC12C,1.0798,87.04,-0.2195,0.0932,0.3127,0.193406,35.295,-367.157671,-367.148656,-367.147712,-367.190801,9
87837,CN1CC11CC2CC12O,0.9133,79.81,-0.2202,0.0793,0.2994,0.169811,34.119,-403.080709,-403.071986,-403.071041,-403.113567,9
87838,CN1CC11CC2NC12C,2.036,83.78,-0.2205,0.0812,0.3017,0.181924,34.568,-383.195929,-383.187033,-383.186089,-383.228995,9
87839,CN1CC11CC2OC12C,2.3564,79.77,-0.226,0.0902,0.3161,0.169058,33.939,-403.081571,-403.072726,-403.071782,-403.114669,9
87840,OC1CC11CC2CC12O,2.1481,75.78,-0.2285,0.0699,0.2984,0.157806,33.922,-422.966422,-422.957745,-422.9568,-422.999329,9
87841,OC1CC11NC2CC12O,2.2716,72.18,-0.2261,0.0665,0.2926,0.146613,32.959,-439.001456,-438.993086,-438.992142,-439.034033,9
87842,OC1CC11OC2CC12O,2.8387,68.64,-0.2353,0.0585,0.2937,0.133462,32.52,-458.880031,-458.871648,-458.870704,-458.912654,9
87843,CC1CC11CC2CC1C2,0.1512,89.56,-0.2515,0.0961,0.3476,0.208046,33.121,-351.138521,-351.13053,-351.129586,-351.170614,9
87844,CC1CC11CC2CC1O2,1.5512,82.1,-0.2403,0.0922,0.3325,0.183847,31.831,-387.057782,-387.049942,-387.048998,-387.089849,9
87845,CC1CC11OC2CC1C2,1.4602,82.78,-0.2197,0.088,0.3077,0.183489,31.98,-387.0575,-387.04965,-387.048706,-387.089547,9
87846,CC1NC11CC2CC1O2,0.8709,78.64,-0.2348,0.0724,0.3072,0.172399,31.088,-403.102261,-403.094527,-403.093582,-403.134306,9
87847,CC1OC11CC2CC1C2,1.783,82.29,-0.2496,0.0953,0.3449,0.184008,31.62,-387.070095,-387.062325,-387.061381,-387.102079,9
87848,CC1OC11CC2CC1O2,0.6699,74.78,-0.2412,0.0831,0.3243,0.159666,30.391,-422.987654,-422.980013,-422.979069,-423.019639,9
87849,CN1CC11CC2CC1O2,2.3846,78.87,-0.2231,0.0896,0.3128,0.172091,30.875,-403.090929,-403.083289,-403.082345,-403.122776,9
87850,OC1CC11CC2CC1C2,1.1449,82.49,-0.249,0.0831,0.3321,0.184512,31.866,-387.060788,-387.053093,-387.052149,-387.092614,9
87851,OC1CC11CC2CC1O2,2.4939,75.01,-0.2402,0.0765,0.3167,0.160206,30.606,-422.979279,-422.971722,-422.970778,-423.011099,9
87852,OC1CC11OC2CC1C2,2.9253,75.23,-0.231,0.0758,0.3068,0.16016,30.481,-422.97917,-422.971781,-422.970837,-423.010721,9
87853,CC1CC11CC2CC2C1,0.0732,88.72,-0.2525,0.0942,0.3467,0.207406,34.188,-351.150515,-351.142103,-351.141159,-351.183129,9
87854,CC1CC11CC2CC2O1,1.247,81.77,-0.2151,0.0922,0.3073,0.182826,32.999,-387.068606,-387.060375,-387.05943,-387.10115,9
87855,CC1CC11CC2CN2C1,1.6304,85.16,-0.225,0.0888,0.3138,0.195713,33.269,-367.186865,-367.178572,-367.177627,-367.219426,9
87856,CC1CC11CC2OC2C1,1.6146,81.62,-0.2512,0.0966,0.3478,0.18327,32.561,-387.077373,-387.0692,-387.068256,-387.109928,9
87857,CC1NC11CC2CN2C1,1.2753,81.65,-0.2293,0.0763,0.3056,0.184395,32.442,-383.231409,-383.22327,-383.222326,-383.263884,9
87858,CC1OC11CC2CC2C1,1.6776,81.42,-0.2544,0.0811,0.3356,0.183269,32.72,-387.081432,-387.073225,-387.072281,-387.11402,9
87859,CC1OC11CC2CN2C1,2.2355,77.87,-0.2312,0.0802,0.3113,0.171536,31.812,-403.116408,-403.10832,-403.107376,-403.148945,9
87860,CC1OC11CC2NC2C1,2.1593,78.21,-0.2397,0.0727,0.3124,0.171879,31.917,-403.123864,-403.115779,-403.114835,-403.156476,9
87861,CC1OC11CC2OC2C1,0.6226,74.38,-0.2597,0.0859,0.3457,0.159026,31.161,-423.00814,-423.000141,-422.999197,-423.040745,9
87862,OC1CC11CC2CC2C1,1.3063,81.69,-0.2535,0.0799,0.3334,0.183978,32.877,-387.073931,-387.065859,-387.064915,-387.106182,9
87863,OC1CC11CC2CC2O1,0.9643,74.72,-0.2185,0.0761,0.2946,0.159408,31.663,-422.991296,-422.983424,-422.98248,-423.023433,9
87864,OC1CC11CC2CN2C1,2.4212,78.18,-0.2237,0.0741,0.2979,0.172304,31.941,-403.110131,-403.102192,-403.101248,-403.142302,9
87865,OC1CC11CC2NC2C1,1.427,78.6,-0.2281,0.0822,0.3103,0.172524,32.081,-403.114783,-403.106842,-403.105898,-403.146988,9
87866,OC1CC11CC2OC2C1,2.5921,74.66,-0.2466,0.0808,0.3274,0.159716,31.297,-422.999982,-422.992131,-422.991187,-423.032181,9
87867,CC1CC11CC2CCC12,0.0797,89.4,-0.2481,0.0836,0.3317,0.206326,34.317,-351.120495,-351.111788,-351.110844,-351.154134,9
87868,CC1CC11CC2COC12,1.5881,82.64,-0.2357,0.0709,0.3066,0.182836,32.46,-387.043042,-387.034704,-387.03376,-387.076091,9
87869,CC1CC11CC2OCC12,1.7001,82.4,-0.2382,0.0758,0.314,0.182536,32.62,-387.042925,-387.034538,-387.033594,-387.075982,9
87870,CC1CC11OC2CCC12,1.5322,82.52,-0.2203,0.0766,0.2968,0.182299,32.891,-387.046075,-387.03763,-387.036686,-387.079214,9
87871,CC1CC11OC2COC12,0.9182,75.67,-0.2317,0.0602,0.2919,0.158521,31.133,-422.965032,-422.956893,-422.955949,-422.997867,9
87872,CC1NC11CC2COC12,0.8997,79.11,-0.2341,0.0621,0.2962,0.1713,31.766,-403.087339,-403.07909,-403.078146,-403.120388,9
87873,CC1NC11CC2OCC12,1.7976,78.93,-0.2409,0.0679,0.3088,0.171203,31.817,-403.087391,-403.079176,-403.078232,-403.120281,9
87874,CC1NC11CN2CCC12,2.3227,82.3,-0.211,0.0668,0.2778,0.183499,32.502,-383.199467,-383.191082,-383.190138,-383.232677,9
87875,CC1OC11CC2CCC12,1.7565,82.05,-0.2507,0.0705,0.3212,0.182202,32.859,-387.051389,-387.042927,-387.041983,-387.084756,9
87876,CC1OC11CC2COC12,1.8737,75.18,-0.2399,0.0537,0.2936,0.158488,31.114,-422.971858,-422.963695,-422.962751,-423.004827,9
87877,CC1OC11CC2OCC12,0.7551,75.14,-0.2489,0.0617,0.3106,0.15838,31.154,-422.972969,-422.964831,-422.963886,-423.005848,9
87878,CC1OC11CN2CCC12,2.5842,78.47,-0.2167,0.0666,0.2833,0.170687,31.836,-403.084629,-403.076349,-403.075405,-403.117691,9
87879,CN1CC11CC2COC12,2.7178,79.62,-0.2209,0.0642,0.2851,0.170953,31.534,-403.074689,-403.066507,-403.065562,-403.107605,9
87880,OC1CC11CC2CCC12,1.6274,82.04,-0.2287,0.0739,0.3026,0.182297,33.399,-387.03996,-387.03124,-387.030295,-387.073974,9
87881,OC1CC11CC2COC12,1.7142,75.53,-0.235,0.0651,0.3002,0.159125,31.288,-422.964238,-422.956149,-422.955205,-422.997143,9
87882,OC1CC11CC2OCC12,1.3153,75.14,-0.2434,0.0698,0.3132,0.159091,31.257,-422.964231,-422.956206,-422.955262,-422.996971,9
87883,OC1CC11NC2COC12,2.7082,72.42,-0.2167,0.0635,0.2802,0.147505,30.813,-438.998968,-438.991023,-438.990079,-439.031614,9
87884,OC1CC11OC2CCC12,2.8365,74.97,-0.2325,0.0587,0.2911,0.158973,31.379,-422.966938,-422.958978,-422.958034,-422.999526,9
87885,OC1CC11OC2CNC12,3.7917,71.85,-0.2283,0.0571,0.2854,0.147516,30.828,-439.002524,-438.994612,-438.993668,-439.035065,9
87886,OC1CC11OC2COC12,2.6047,68.19,-0.2436,0.0438,0.2873,0.135043,29.732,-458.884891,-458.877166,-458.876222,-458.917281,9
87887,CC1=CCC2(CC2O)C1,1.2917,85.44,-0.2225,0.0377,0.2602,0.181954,34.969,-387.092889,-387.083813,-387.082869,-387.126744,9
87888,CC1=NCC2(CC2O)O1,2.5855,73.84,-0.2296,0.0311,0.2607,0.146654,32.502,-439.088158,-439.079455,-439.078511,-439.121652,9
87889,CC1CC11CC=C(C)C1,0.2695,92.58,-0.2231,0.037,0.2601,0.205382,36.249,-351.170112,-351.160673,-351.159729,-351.204521,9
87890,CC1CC11CN=C(C)O1,1.4828,80.89,-0.227,0.0321,0.2592,0.170254,33.75,-403.166929,-403.157903,-403.156959,-403.200794,9
87891,CC1OC11CC=C(C)C1,1.7756,85.48,-0.2323,0.0304,0.2626,0.181223,34.829,-387.101951,-387.09276,-387.091816,-387.135981,9
87892,CC1CC11CC=CC1=O,3.5066,82.76,-0.2352,-0.0403,0.1949,0.159734,31.817,-385.925329,-385.917077,-385.916133,-385.958076,9
87893,CC1CC11NC=CC1=O,4.7162,80.37,-0.2123,-0.0258,0.1865,0.148256,31.658,-401.976649,-401.968451,-401.967507,-402.009204,9
87894,CC1NC11CC=CC1=O,2.9647,79.53,-0.2435,-0.0508,0.1926,0.148512,30.927,-401.969616,-401.961513,-401.960569,-402.002246,9
87895,CC1OC11CC=CC1=O,4.1603,75.55,-0.2373,-0.0557,0.1816,0.135255,30.5,-421.845924,-421.837807,-421.836863,-421.878699,9
87896,CN1CC11CC=CC1=O,4.4414,79.73,-0.2258,-0.0467,0.1791,0.147756,30.954,-401.950336,-401.942256,-401.941312,-401.982926,9
87897,OC1CC11CC=CC1=O,2.9739,75.54,-0.2373,-0.0415,0.1957,0.135989,30.663,-421.847251,-421.839234,-421.83829,-421.879785,9
87898,OC1CC11NC=CC1=O,4.2122,73.12,-0.214,-0.028,0.1859,0.124765,30.18,-437.8995,-437.891672,-437.890727,-437.931713,9
87899,CC1C=CCC11CC1O,1.3274,83.63,-0.2323,0.0312,0.2635,0.182396,34.673,-387.085575,-387.076702,-387.075758,-387.119029,9
87900,CC1CC11CC=CC1C,0.1359,90.64,-0.2329,0.0301,0.263,0.205956,35.898,-351.162436,-351.153267,-351.152323,-351.196085,9
87901,CC1CC11CC=CC1O,1.6496,83.72,-0.2475,0.0151,0.2626,0.182706,34.525,-387.090146,-387.081284,-387.08034,-387.123774,9
87902,CC1CC11OC=NC1C,1.6794,79.48,-0.233,0.0239,0.2569,0.170647,33.368,-403.157442,-403.148584,-403.14764,-403.191285,9
87903,CC1N=COC11CC1O,2.8307,72.27,-0.2351,0.024,0.2591,0.147102,32.122,-439.078708,-439.070233,-439.069289,-439.111995,9
87904,CC1NC11CC=CC1O,1.5409,80.21,-0.2352,0.0091,0.2444,0.171345,33.731,-403.134879,-403.126137,-403.125193,-403.168535,9
87905,CC1OC11CC=CC1C,1.7395,83.52,-0.2428,0.0236,0.2664,0.181588,34.568,-387.09433,-387.085289,-387.084344,-387.128072,9
87906,CC1OC11CC=CC1O,2.7291,76.51,-0.2421,0.0061,0.2482,0.158356,33.192,-423.019165,-423.010453,-423.009509,-423.05271,9
87907,CN1CC11CC=CC1O,2.9943,80.08,-0.2413,0.0198,0.2611,0.171212,33.103,-403.125923,-403.117493,-403.116549,-403.158754,9
87908,OC1CC11CC=CC1O,1.2668,76.58,-0.2461,0.016,0.2621,0.159214,33.254,-423.013048,-423.004512,-423.003568,-423.046211,9
87909,CC1CC11CC(=O)CO1,2.0726,76.24,-0.2417,-0.0239,0.2179,0.157862,32.685,-423.037533,-423.028908,-423.027964,-423.071005,9
87910,CC1CC11CCC(=N)O1,3.2083,81.46,-0.2411,0.0318,0.2729,0.171372,33.043,-403.166337,-403.157749,-403.156805,-403.19961,9
87911,CC1CC11CCC(=O)C1,2.9294,82.78,-0.2327,-0.0125,0.2202,0.182245,34.068,-387.119483,-387.110639,-387.109695,-387.153146,9
87912,CC1CC11CCC(=O)N1,3.916,80.64,-0.2283,0.0378,0.2661,0.171689,33.496,-403.190256,-403.181543,-403.180599,-403.223642,9
87913,CC1CC11CCC(=O)O1,4.2997,76.3,-0.2581,0.0159,0.274,0.159262,32.061,-423.068911,-423.060489,-423.059545,-423.102057,9
87914,CC1CC11CNC(=O)C1,3.9412,79.68,-0.235,0.0387,0.2738,0.171939,33.174,-403.189098,-403.180409,-403.179465,-403.222581,9
87915,CC1CC11CNC(=O)N1,4.1413,76.58,-0.2281,0.0636,0.2918,0.160651,32.796,-419.246772,-419.23824,-419.237296,-419.27979,9
87916,CC1CC11CNC(=O)O1,4.9146,72.74,-0.2546,0.0556,0.3102,0.148157,31.476,-439.127241,-439.118863,-439.117919,-439.160429,9
87917,CC1CC11COC(=N)C1,3.3887,80.95,-0.253,0.0328,0.2858,0.171756,32.781,-403.162412,-403.153855,-403.152911,-403.195694,9
87918,CC1CC11COC(=N)O1,4.351,74.34,-0.2461,0.057,0.3031,0.147606,31.271,-439.094641,-439.086327,-439.085383,-439.127853,9
87919,CC1CC11COC(=O)C1,4.6237,75.62,-0.2595,0.0167,0.2762,0.159544,31.854,-423.065065,-423.056647,-423.055703,-423.098314,9
87920,CC1CC11COC(=O)N1,5.1895,72.8,-0.2419,0.0545,0.2964,0.14814,31.556,-439.124426,-439.116032,-439.115088,-439.1576,9
87921,CC1CC11COC(=O)O1,5.3164,69.13,-0.2719,0.0437,0.3155,0.135689,30.097,-459.00306,-458.994908,-458.993964,-459.036361,9
87922,CC1NC11CCC(=O)C1,2.47,79.38,-0.2377,-0.0172,0.2206,0.170792,33.327,-403.164112,-403.155379,-403.154435,-403.197756,9
87923,CC1NC11CNC(=O)C1,3.2941,76.29,-0.2406,0.0348,0.2754,0.160553,32.408,-419.233946,-419.225368,-419.224423,-419.267486,9
87924,CC1NC11COC(=N)C1,2.2744,77.49,-0.2541,0.0268,0.281,0.160341,32.026,-419.206801,-419.198367,-419.197423,-419.2401,9
87925,CC1NC11COC(=O)C1,3.7866,72.27,-0.2566,0.0107,0.2672,0.148165,31.081,-439.10913,-439.100856,-439.099912,-439.142357,9
87926,CC1OC11CCC(=O)C1,3.3152,75.76,-0.2397,-0.0192,0.2205,0.157842,32.735,-423.049705,-423.041011,-423.040066,-423.083415,9
87927,CC1OC11CNC(=O)C1,4.1962,72.69,-0.2426,0.0321,0.2747,0.147479,31.855,-439.119076,-439.110509,-439.109564,-439.152796,9
87928,CC1OC11COC(=N)C1,3.7474,73.92,-0.2569,0.0247,0.2816,0.147165,31.502,-439.091501,-439.083051,-439.082107,-439.124965,9
87929,CC1OC11COC(=O)C1,4.7725,68.66,-0.2659,0.0084,0.2743,0.135016,30.544,-458.993868,-458.985584,-458.98464,-459.02726,9
87930,CN1CC11CCC(=O)C1,3.1886,79.67,-0.2286,-0.0163,0.2122,0.1704,33.162,-403.152508,-403.143836,-403.142892,-403.186001,9
87931,CN1CC11CNC(=O)C1,4.4481,76.84,-0.2294,0.0358,0.2652,0.160023,32.276,-419.221793,-419.213301,-419.212357,-419.255149,9
87932,CN1CC11COC(=N)C1,3.7322,78.05,-0.2398,0.0295,0.2693,0.159829,31.888,-419.195139,-419.186795,-419.185851,-419.228218,9
87933,CN1CC11COC(=O)C1,4.6618,72.8,-0.2431,0.0132,0.2563,0.147618,30.962,-439.097706,-439.089504,-439.08856,-439.130739,9
87934,OC1CC11CC(=O)CN1,3.0625,72.19,-0.2216,-0.0163,0.2054,0.147335,32.165,-439.079879,-439.071481,-439.070537,-439.113142,9
87935,OC1CC11CC(=O)CO1,3.2238,69.01,-0.2403,-0.0219,0.2184,0.134378,31.375,-458.959743,-458.951502,-458.950558,-458.992757,9
87936,OC1CC11CCC(=N)O1,3.7763,74.22,-0.2434,0.0319,0.2753,0.147815,31.759,-439.088177,-439.079948,-439.079004,-439.121061,9
87937,OC1CC11CCC(=O)C1,3.3704,75.61,-0.2341,-0.0133,0.2208,0.158659,32.805,-423.041542,-423.033023,-423.032078,-423.074911,9
87938,OC1CC11CCC(=O)N1,4.6216,73.48,-0.2303,0.0371,0.2674,0.147972,32.3,-439.112324,-439.103909,-439.102965,-439.145468,9
87939,OC1CC11CCC(=O)O1,4.4835,69.11,-0.259,0.0153,0.2743,0.135644,30.803,-458.990869,-458.982785,-458.981841,-459.023679,9
87940,OC1CC11CNC(=O)C1,4.6169,72.68,-0.2342,0.0397,0.274,0.148442,31.912,-439.112293,-439.103942,-439.102998,-439.145445,9
87941,OC1CC11CNC(=O)N1,4.5835,69.51,-0.2307,0.0622,0.2929,0.137056,31.565,-455.168522,-455.160301,-455.159356,-455.201263,9
87942,OC1CC11CNC(=O)O1,5.013,65.67,-0.2538,0.0531,0.3069,0.124491,30.286,-475.048833,-475.040709,-475.039765,-475.082036,9
87943,OC1CC11COC(=N)C1,4.2283,73.91,-0.2516,0.0327,0.2844,0.148182,31.526,-439.085452,-439.077228,-439.076284,-439.11842,9
87944,OC1CC11COC(=N)N1,4.4626,71.11,-0.2221,0.0601,0.2822,0.136562,31.372,-455.138238,-455.130025,-455.129081,-455.171148,9
87945,OC1CC11COC(=N)O1,4.7089,67.2,-0.2481,0.0508,0.2989,0.124067,29.982,-475.016224,-475.008252,-475.007308,-475.049063,9
87946,OC1CC11COC(=O)C1,5.6415,68.69,-0.2586,0.0167,0.2753,0.136027,30.564,-458.987964,-458.9799,-458.978956,-459.02085,9
87947,OC1CC11COC(=O)N1,5.9639,65.8,-0.2449,0.054,0.2989,0.124548,30.299,-475.046018,-475.037939,-475.036995,-475.078956,9
87948,OC1CC11COC(=O)O1,5.942,62.03,-0.2753,0.0401,0.3154,0.112149,28.801,-494.924534,-494.91673,-494.915786,-494.95743,9
87949,CC1=CC2(CC2O)CC1,1.7118,87.36,-0.209,0.027,0.2359,0.182096,35.055,-387.094621,-387.085487,-387.084543,-387.128396,9
87950,CC1=CC2(CC2O)OC1,1.0325,81.33,-0.2052,0.0234,0.2286,0.157538,33.781,-423.012821,-423.003867,-423.002923,-423.046461,9
87951,CC1=NC2(CC2O)CO1,2.3625,75.01,-0.2274,0.0135,0.2409,0.147017,32.227,-439.091381,-439.082753,-439.081809,-439.124829,9
87952,CC1CC11CCC(C)=C1,0.2194,95.13,-0.2074,0.0349,0.2423,0.205618,36.369,-351.17186,-351.162371,-351.161427,-351.206026,9
87953,CC1CC11COC(C)=N1,1.0197,82.5,-0.22,0.0301,0.25,0.170494,33.676,-403.168408,-403.159394,-403.15845,-403.202183,9
87954,CC1CC11COC(N)=N1,1.3726,78.61,-0.2036,0.0586,0.2623,0.160083,33.261,-419.223576,-419.214877,-419.213933,-419.256952,9
87955,CC1CC11OCC(C)=C1,1.5938,88.77,-0.2027,0.0231,0.2258,0.181183,34.998,-387.092126,-387.082835,-387.081891,-387.126093,9
87956,CC1NC11CCC(C)=C1,1.5525,92.06,-0.2114,0.0232,0.2347,0.194307,35.555,-367.21859,-367.209237,-367.208292,-367.252708,9
87957,CC1OC11CCC(C)=C1,2.0719,87.63,-0.2281,0.0186,0.2468,0.181409,34.9,-387.1041,-387.094767,-387.093822,-387.138685,9
87958,NC1=NC2(CC2O)CO1,3.4896,71.13,-0.2132,0.0429,0.2562,0.136653,31.81,-455.147487,-455.13921,-455.138266,-455.18041,9
87959,CC1CC11CC(C)CO1,1.4598,86.36,-0.2194,0.0861,0.3055,0.205473,36.149,-388.293338,-388.283909,-388.282965,-388.327768,9
87960,CC1CC11CC(O)CO1,1.014,79.04,-0.225,0.0669,0.2918,0.181949,34.938,-424.215285,-424.206106,-424.205162,-424.249757,9
87961,CC1CC11CCC(C)C1,0.1034,93.32,-0.2523,0.0868,0.3391,0.229495,37.601,-352.37167,-352.361999,-352.361055,-352.406395,9
87962,CC1CC11CCC(C)O1,1.2156,86.76,-0.2229,0.0874,0.3103,0.205384,36.213,-388.297982,-388.288511,-388.287567,-388.332599,9
87963,CC1CC11CCC(O)C1,1.3467,85.88,-0.2552,0.0747,0.3299,0.20605,36.388,-388.295161,-388.285748,-388.284803,-388.329736,9
87964,CC1CC11COC(C)C1,1.3927,86.5,-0.2424,0.0925,0.3349,0.205596,35.979,-388.294198,-388.28474,-388.283796,-388.328939,9
87965,CC1CC11COC(C)O1,1.0493,79.6,-0.2394,0.0869,0.3262,0.181278,34.626,-424.223428,-424.214134,-424.21319,-424.257993,9
87966,CC1CC2(CC2O)CO1,2.4547,78.83,-0.2378,0.0747,0.3125,0.182247,34.601,-424.216069,-424.206987,-424.206043,-424.250353,9
87967,CC1CC2(CN2C)CO1,2.0156,82.08,-0.2301,0.081,0.311,0.193958,34.98,-404.325673,-404.316489,-404.315545,-404.359914,9
87968,CC1CCC2(CC2O)C1,1.2125,86.14,-0.2505,0.0815,0.332,0.206072,36.303,-388.294568,-388.285266,-388.284321,-388.328834,9
87969,CC1CCC2(CC2O)O1,0.7461,78.43,-0.2238,0.0786,0.3024,0.181926,34.907,-424.21845,-424.209341,-424.208397,-424.252687,9
87970,CC1COC2(CC2O)C1,2.9067,78.82,-0.2255,0.0747,0.3002,0.182229,34.54,-424.2161,-424.20714,-424.206196,-424.250296,9
87971,CC1NC11CCC(O)C1,0.721,82.41,-0.2364,0.0722,0.3086,0.194711,35.599,-404.340852,-404.331568,-404.330624,-404.375191,9
87972,CC1NC11COC(C)C1,2.1087,82.96,-0.2409,0.0769,0.3178,0.194155,35.257,-404.339232,-404.329901,-404.328957,-404.373692,9
87973,CC1OC11CCC(C)C1,1.6858,86.2,-0.25,0.0831,0.3331,0.205336,36.174,-388.304052,-388.294613,-388.293669,-388.338372,9
87974,CC1OC11CCC(O)C1,1.7917,78.81,-0.2535,0.0687,0.3222,0.181842,34.975,-424.227423,-424.218233,-424.217289,-424.261619,9
87975,CC1OC11COC(C)C1,2.2935,77.98,-0.245,0.079,0.324,0.181492,34.521,-424.222219,-424.213044,-424.2121,-424.256517,9
87976,CC1OCC2(CC2O)O1,1.9483,72.62,-0.2354,0.0741,0.3094,0.157744,33.358,-460.145034,-460.13614,-460.135196,-460.17915,9
87977,CN1CC11CCC(O)C1,2.4868,82.83,-0.2215,0.0718,0.2933,0.19432,35.411,-404.328726,-404.319563,-404.318619,-404.36284,9
87978,OC1CC11CC(O)CO1,0.9135,71.9,-0.2309,0.0678,0.2986,0.158408,33.665,-460.137364,-460.128521,-460.127577,-460.171344,9
87979,OC1CC11CCC(O)C1,1.5007,78.76,-0.2525,0.0732,0.3257,0.182594,35.095,-424.218154,-424.20911,-424.208166,-424.252207,9
87980,CC1(C)CCC11CC1O,1.2944,85.7,-0.2475,0.0752,0.3228,0.203881,38.342,-388.268237,-388.258449,-388.257505,-388.302044,9
87981,CC1(C)COC11CC1O,1.5529,78.59,-0.2241,0.0632,0.2873,0.179818,36.818,-424.189899,-424.180228,-424.179283,-424.224194,9
87982,CC1(C)OCC11CC1O,2.8172,78.54,-0.2363,0.0697,0.306,0.179737,36.842,-424.194149,-424.184478,-424.183534,-424.228219,9
87983,CC1(O)CCC11CC1O,2.8271,78.43,-0.243,0.0598,0.3029,0.180558,36.798,-424.200792,-424.191414,-424.19047,-424.234421,9
87984,CC1(O)COC11CC1O,2.1705,70.95,-0.2348,0.0516,0.2864,0.156773,35.014,-460.119169,-460.110051,-460.109107,-460.152851,9
87985,CC1CC11CCC1(C)C,0.0787,92.81,-0.2509,0.0829,0.3339,0.227296,39.631,-352.347195,-352.336977,-352.336033,-352.381776,9
87986,CC1CC11CCC1(C)O,1.3396,86.16,-0.243,0.0742,0.3171,0.203798,38.461,-388.276508,-388.266579,-388.265635,-388.310583,9
87987,CC1CC11COC1(C)C,1.7455,85.56,-0.2365,0.0813,0.3178,0.203238,38.139,-388.273793,-388.263759,-388.262815,-388.308222,9
87988,CC1CC11OCC1(C)C,1.6431,85.83,-0.2215,0.0803,0.3018,0.20333,38.059,-388.270195,-388.260134,-388.25919,-388.304969,9
87989,CC1CC11OCC1(C)O,2.3859,79.17,-0.2237,0.0663,0.29,0.179584,36.991,-424.196686,-424.18686,-424.185916,-424.231004,9
87990,CC1NC11CCC1(C)O,2.672,82.7,-0.2306,0.0655,0.2961,0.192531,37.652,-404.322538,-404.312713,-404.311769,-404.356584,9
87991,CC1NC11COC1(C)C,1.9975,82.13,-0.2398,0.067,0.3068,0.191847,37.384,-404.318632,-404.308706,-404.307762,-404.352999,9
87992,CC1OC11CCC1(C)C,1.6663,85.75,-0.2498,0.0831,0.333,0.20334,38.132,-388.27978,-388.26982,-388.268876,-388.313959,9
87993,CC1OC11CCC1(C)O,2.9375,79.01,-0.2514,0.0678,0.3191,0.17942,37.083,-424.203215,-424.193453,-424.192509,-424.237295,9
87994,CC1OC11COC1(C)C,1.8783,78.57,-0.2473,0.0808,0.3281,0.179047,36.707,-424.204273,-424.194389,-424.193444,-424.23867,9
87995,CN1CC11CCC1(C)C,1.0411,89.75,-0.2216,0.0845,0.3061,0.215662,38.653,-368.382945,-368.372933,-368.371989,-368.417144,9
87996,CN1CC11CCC1(C)O,1.1041,82.78,-0.2217,0.0732,0.2949,0.192153,37.483,-404.311903,-404.30216,-404.301215,-404.345753,9
87997,CN1CC11COC1(C)C,1.6149,82.52,-0.2314,0.0785,0.3099,0.191444,37.217,-404.308292,-404.298381,-404.297437,-404.342609,9
87998,CC1CC11CCC11CC1,0.163,90.35,-0.2387,0.0887,0.3275,0.205251,35.881,-351.121437,-351.112254,-351.111309,-351.155605,9
87999,CC1CC11CCC11CO1,1.7934,83.21,-0.2493,0.0708,0.3201,0.181493,34.15,-387.049035,-387.040158,-387.039214,-387.082612,9
88000,CC1CC11COC11CC1,1.7681,83.16,-0.2199,0.0764,0.2963,0.181174,34.381,-387.041609,-387.032702,-387.031757,-387.075124,9
88001,CC1CC11OCC11CC1,1.5766,83.41,-0.2188,0.0756,0.2944,0.181172,34.372,-387.04199,-387.033022,-387.032078,-387.075647,9
88002,CC1CC11OCC11CN1,1.8017,79.8,-0.225,0.0669,0.2919,0.170003,33.433,-403.083821,-403.075029,-403.074085,-403.11733,9
88003,CC1CC11OCC11CO1,1.6907,76.29,-0.2312,0.0695,0.3007,0.157254,32.684,-422.966564,-422.957867,-422.956923,-423.000017,9
88004,CC1NC11CCC11CN1,1.8417,83.49,-0.2314,0.0515,0.2829,0.182595,34.19,-383.208934,-383.200036,-383.199092,-383.243016,9
88005,CC1NC11CCC11CO1,2.3257,79.78,-0.2388,0.059,0.2978,0.170161,33.332,-403.094183,-403.085417,-403.084473,-403.127794,9
88006,CC1NC11COC11CC1,1.8398,79.75,-0.2257,0.0666,0.2923,0.169843,33.572,-403.08654,-403.077777,-403.076833,-403.119941,9
88007,CC1OC11CCC11CC1,1.6889,83.49,-0.2517,0.0734,0.3251,0.181284,34.341,-387.054381,-387.045474,-387.04453,-387.087924,9
88008,CC1OC11CCC11CN1,2.5396,79.84,-0.2394,0.0614,0.3008,0.170136,33.379,-403.096557,-403.087798,-403.086853,-403.130077,9
88009,CC1OC11CCC11CO1,3.267,76.27,-0.2549,0.0493,0.3042,0.157043,32.736,-422.974937,-422.966177,-422.965233,-423.009164,9
88010,CC1OC11COC11CC1,1.8482,76.25,-0.2319,0.0711,0.303,0.157094,32.856,-422.971727,-422.963057,-422.962112,-423.00504,9
88011,CN1CC11CCC11CC1,1.1699,87.45,-0.2223,0.0816,0.3039,0.193712,34.836,-367.157482,-367.148546,-367.147601,-367.190945,9
88012,CN1CC11CCC11CN1,2.0261,83.8,-0.2309,0.0728,0.3038,0.182603,33.883,-383.200218,-383.191452,-383.190508,-383.233514,9
88013,CN1CC11CCC11CO1,2.3247,80.27,-0.2276,0.0623,0.2899,0.16983,33.156,-403.083377,-403.074703,-403.073759,-403.116612,9
88014,CN1CC11COC11CC1,1.7585,80.21,-0.2235,0.0718,0.2952,0.16953,33.357,-403.075817,-403.067122,-403.066177,-403.109056,9
88015,OC1CC11CCC11CC1,1.3969,83.03,-0.2261,0.0734,0.2995,0.18125,34.968,-387.041168,-387.031964,-387.031019,-387.075542,9
88016,OC1CC11CCC11CN1,1.0854,79.46,-0.2256,0.0663,0.2918,0.170017,34.058,-403.083769,-403.074729,-403.073785,-403.118016,9
88017,OC1CC11CCC11CO1,1.2855,76.07,-0.2501,0.0654,0.3155,0.157805,32.945,-422.97004,-422.96143,-422.960486,-423.003513,9
88018,OC1CC11COC11CC1,2.8492,76.1,-0.221,0.072,0.293,0.157581,33.139,-422.962554,-422.953955,-422.953011,-422.995778,9
88019,OC1CC11OCC11CC1,2.8627,75.93,-0.2291,0.0563,0.2853,0.157891,32.846,-422.96312,-422.954662,-422.953717,-422.996128,9
88020,OC1CC11OCC11CN1,1.7317,72.41,-0.2335,0.0514,0.285,0.146677,31.926,-439.004713,-438.996415,-438.995471,-439.037605,9
88021,OC1CC11OCC11CO1,2.2278,68.84,-0.2414,0.049,0.2903,0.133819,31.266,-458.88668,-458.878419,-458.877474,-458.919629,9
88022,CC1CC11CCC1C#C,0.6212,89.19,-0.2515,0.0469,0.2984,0.181016,35.945,-349.902678,-349.893318,-349.892374,-349.936667,9
88023,CC1CC11CCC1C#N,3.9924,83.75,-0.2784,0.0268,0.3052,0.170906,33.769,-366.011439,-366.002441,-366.001497,-366.045316,9
88024,CC1CC11CNC1C#N,4.567,80.2,-0.2472,0.0135,0.2607,0.159436,33.068,-382.046025,-382.037132,-382.036187,-382.079798,9
88025,CC1CC11COC1C#C,2.0439,81.56,-0.2505,0.0188,0.2693,0.157099,34.14,-385.818629,-385.809488,-385.808543,-385.85266,9
88026,CC1CC11COC1C#N,4.3845,76.22,-0.2737,-0.0026,0.2711,0.146751,32.136,-401.924517,-401.915704,-401.91476,-401.958438,9
88027,CC1CC11NCC1C#N,4.2496,80.2,-0.2305,0.0226,0.2531,0.159397,33.135,-382.048291,-382.039287,-382.038343,-382.082611,9
88028,CC1CC11OCC1C#C,1.0808,81.68,-0.2306,0.0372,0.2678,0.156987,34.34,-385.822614,-385.813436,-385.812491,-385.856655,9
88029,CC1CC11OCC1C#N,2.7251,76.58,-0.2472,0.0154,0.2625,0.146748,32.226,-401.929456,-401.920635,-401.919691,-401.96338,9
88030,CC1NC11CCC1C#C,0.9436,85.77,-0.2385,0.0395,0.278,0.169796,35.091,-365.948605,-365.939422,-365.938478,-365.982404,9
88031,CC1NC11CCC1C#N,2.7668,80.5,-0.2554,0.0189,0.2743,0.159563,32.972,-382.056677,-382.047848,-382.046904,-382.090358,9
88032,CC1NC11CNC1C#N,3.2803,76.97,-0.2552,0.0059,0.2611,0.148056,32.281,-398.090516,-398.081778,-398.080834,-398.124143,9
88033,CC1NC11COC1C#C,1.9259,78.29,-0.2506,0.0118,0.2623,0.145713,33.361,-401.863101,-401.854111,-401.853166,-401.896985,9
88034,CC1NC11COC1C#N,3.0938,73.09,-0.2683,-0.01,0.2582,0.135287,31.386,-417.968225,-417.959554,-417.95861,-418.002006,9
88035,CC1OC11CCC1C#C,1.7259,81.98,-0.2471,0.043,0.2902,0.156913,34.446,-385.834107,-385.824987,-385.824043,-385.867924,9
88036,CC1OC11CCC1C#N,3.757,76.76,-0.2736,0.022,0.2956,0.146707,32.304,-401.942019,-401.933258,-401.932314,-401.975709,9
88037,CC1OC11CNC1C#C,0.7055,78.5,-0.2405,0.0288,0.2693,0.145543,33.637,-401.868534,-401.859534,-401.858589,-401.902285,9
88038,CC1OC11CNC1C#N,3.8065,73.25,-0.2606,0.0076,0.2682,0.135221,31.606,-417.975353,-417.966694,-417.96575,-418.008961,9
88039,CC1OC11COC1C#C,2.0586,74.57,-0.2564,0.0119,0.2683,0.132855,32.702,-421.747696,-421.73878,-421.737836,-421.781561,9
88040,CC1OC11COC1C#N,3.5093,69.41,-0.284,-0.0105,0.2735,0.122457,30.705,-437.85244,-437.843857,-437.842913,-437.886169,9
88041,CN1CC11CCC1C#N,4.9043,80.52,-0.2417,0.0327,0.2744,0.159054,32.808,-382.0436,-382.03474,-382.033796,-382.077477,9
88042,CN1CC11CNC1C#N,5.6412,77.24,-0.2439,0.0158,0.2597,0.147561,32.152,-398.07756,-398.068824,-398.06788,-398.111234,9
88043,CN1CC11COC1C#C,2.1245,78.51,-0.2392,0.0201,0.2594,0.145367,33.139,-401.850618,-401.841679,-401.840735,-401.884438,9
88044,CN1CC11COC1C#N,5.0918,73.25,-0.2551,-0.0015,0.2536,0.135069,31.131,-417.956256,-417.947667,-417.946722,-417.98987,9
88045,OC1CC11CCC1C#C,1.2098,82.14,-0.248,0.0466,0.2946,0.157459,34.716,-385.824384,-385.815319,-385.814374,-385.858062,9
88046,OC1CC11CCC1C#N,3.9073,76.79,-0.2642,0.0261,0.2904,0.147309,32.54,-401.932934,-401.924247,-401.923303,-401.966463,9
88047,OC1CC11CNC1C#N,4.772,73.22,-0.2462,0.0132,0.2594,0.135911,31.804,-417.966548,-417.957988,-417.957044,-417.999924,9
88048,OC1CC11COC1C#C,3.1235,74.63,-0.2506,0.0188,0.2694,0.133481,32.917,-421.739355,-421.730512,-421.729568,-421.773099,9
88049,OC1CC11COC1C#N,5.0299,69.34,-0.2742,-0.003,0.2712,0.123178,30.881,-437.844875,-437.836383,-437.835438,-437.878442,9
88050,OC1CC11NCC1C#N,5.1497,73.37,-0.2276,0.0253,0.2529,0.13568,31.928,-417.965303,-417.956662,-417.955717,-417.999066,9
88051,OC1CC11OCC1C#C,2.4206,74.24,-0.2386,0.0306,0.2692,0.133626,32.843,-421.74318,-421.734485,-421.733541,-421.776641,9
88052,OC1CC11OCC1C#N,3.5359,69.26,-0.254,0.008,0.262,0.123268,30.825,-437.848883,-437.840509,-437.839565,-437.882227,9
88053,CC1CC11CCC1C=O,2.8998,83.66,-0.2416,-0.0196,0.222,0.180946,34.73,-387.079302,-387.069814,-387.06887,-387.114927,9
88054,CC1CC11CCN1C=O,4.3658,82.55,-0.224,0.0268,0.2508,0.170195,33.688,-403.147543,-403.138319,-403.137374,-403.182163,9
88055,CC1CC11COC1C=O,2.5014,75.86,-0.2422,-0.0329,0.2092,0.156833,33.142,-422.998327,-422.989116,-422.988172,-423.032986,9
88056,CC1CC11OCC1C=O,1.314,76.73,-0.237,-0.0327,0.2043,0.15697,33.149,-422.999651,-422.990438,-422.989494,-423.034616,9
88057,CC1NC11CCC1C=O,2.0554,80.88,-0.2417,-0.0284,0.2134,0.169576,33.955,-403.125568,-403.116289,-403.115345,-403.160503,9
88058,CC1NC11CNC1C=O,1.8168,77.03,-0.2358,-0.0299,0.2059,0.1583,33.222,-419.16412,-419.154992,-419.154048,-419.198522,9
88059,CC1NC11COC1C=O,1.3246,72.97,-0.245,-0.0388,0.2062,0.145486,32.355,-439.043235,-439.034189,-439.033244,-439.077664,9
88060,CC1OC11CCC1C=O,3.5078,77.23,-0.2488,-0.0289,0.2199,0.156756,33.272,-423.010312,-423.001139,-423.000195,-423.045041,9
88061,CC1OC11CNC1C=O,2.9394,73.28,-0.2411,-0.03,0.2111,0.145341,32.594,-439.048041,-439.038946,-439.038002,-439.082744,9
88062,CC1OC11COC1C=O,2.8122,69.71,-0.2509,-0.034,0.217,0.132705,31.482,-458.923999,-458.915101,-458.914157,-458.95834,9
88063,CN1CC11CCC1C=O,2.8926,80.17,-0.2286,-0.0175,0.2111,0.169317,33.648,-403.115041,-403.105858,-403.104914,-403.14966,9
88064,CN1CC11COC1C=O,3.9048,73.1,-0.2388,-0.0327,0.2061,0.145085,32.197,-439.030184,-439.02117,-439.020226,-439.064635,9
88065,OC1CC11CCC1C=O,2.652,76.81,-0.2439,-0.0244,0.2195,0.15737,33.515,-423.000927,-422.991797,-422.990853,-423.035763,9
88066,OC1CC11CCN1C=O,4.5481,75.47,-0.2275,0.025,0.2524,0.146546,32.453,-439.068423,-439.059508,-439.058564,-439.102765,9
88067,OC1CC11COC1C=O,2.7896,68.87,-0.243,-0.0342,0.2089,0.133226,31.904,-458.919215,-458.910289,-458.909345,-458.95376,9
88068,OC1CC11OCC1C=O,3.0427,69.05,-0.2449,-0.0387,0.2062,0.13353,31.628,-458.919752,-458.911031,-458.910087,-458.953932,9
88069,CC1CC11CCC2CC12,0.0781,89.36,-0.2374,0.0882,0.3256,0.207519,34.232,-351.150272,-351.141845,-351.140901,-351.182861,9
88070,CC1CC11CCC2OC12,1.7614,82.22,-0.2521,0.0925,0.3446,0.183319,32.709,-387.078181,-387.069897,-387.068953,-387.110857,9
88071,CC1CC11CCN2CC12,1.6048,85.71,-0.2228,0.0877,0.3105,0.195796,33.326,-367.186627,-367.178313,-367.177369,-367.219191,9
88072,CC1CC11COC2CC12,1.5152,81.93,-0.2239,0.0872,0.311,0.183153,32.855,-387.064072,-387.055779,-387.054835,-387.096731,9
88073,CC1CC11OCC2CC12,1.3674,83.0,-0.2245,0.0846,0.3091,0.183296,32.744,-387.072858,-387.064651,-387.063707,-387.105312,9
88074,CC1CC11OCC2NC12,2.5925,79.93,-0.2219,0.0727,0.2946,0.171693,32.016,-403.110854,-403.102705,-403.101761,-403.143405,9
88075,CC1CC11OCC2OC12,2.003,76.04,-0.2327,0.085,0.3177,0.158886,31.254,-422.994875,-422.986806,-422.985862,-423.027425,9
88076,CC1NC11CCC2NC12,2.0178,82.88,-0.2315,0.0744,0.3059,0.18482,32.635,-383.237745,-383.229546,-383.228602,-383.270283,9
88077,CC1NC11CCC2OC12,0.9494,79.0,-0.2429,0.0777,0.3206,0.172028,31.862,-403.12259,-403.114476,-403.113532,-403.155134,9
88078,CC1NC11CCN2CC12,1.7088,82.47,-0.2275,0.0787,0.3062,0.184499,32.509,-383.231903,-383.223717,-383.222773,-383.264426,9
88079,CC1NC11COC2CC12,2.3875,78.61,-0.2297,0.0742,0.3039,0.171776,32.074,-403.109063,-403.100907,-403.099963,-403.141644,9
88080,CC1OC11CCC2CC12,1.6755,82.22,-0.2503,0.0852,0.3355,0.183354,32.807,-387.082053,-387.073804,-387.07286,-387.114623,9
88081,CC1OC11CCC2NC12,1.1374,78.88,-0.2356,0.073,0.3086,0.17197,32.007,-403.123487,-403.115358,-403.114413,-403.156002,9
88082,CC1OC11CCC2OC12,0.7261,75.01,-0.2539,0.0766,0.3304,0.15913,31.254,-423.00747,-422.999408,-422.998464,-423.040017,9
88083,CC1OC11CCN2CC12,2.6232,78.6,-0.234,0.0804,0.3143,0.17162,31.879,-403.11708,-403.108981,-403.108037,-403.149535,9
88084,CC1OC11COC2CC12,2.1986,74.84,-0.2314,0.0803,0.3117,0.158832,31.456,-422.994569,-422.986453,-422.985509,-423.027183,9
88085,CN1CC11CCC2NC12,1.6052,82.86,-0.2197,0.0784,0.2981,0.184471,32.443,-383.225769,-383.217651,-383.216707,-383.25811,9
88086,CN1CC11CCC2OC12,2.5258,78.94,-0.2255,0.0882,0.3137,0.17154,31.754,-403.110353,-403.10227,-403.101326,-403.142779,9
88087,CN1CC11COC2CC12,0.7291,78.73,-0.2284,0.0819,0.3103,0.171389,31.881,-403.096285,-403.088193,-403.087249,-403.128713,9
88088,OC1CC11CCC2CC12,1.2682,82.26,-0.2402,0.0833,0.3235,0.183953,32.976,-387.072432,-387.064305,-387.063361,-387.104775,9
88089,OC1CC11CCC2CN12,2.0491,78.45,-0.2278,0.0698,0.2977,0.172212,32.05,-403.110562,-403.102615,-403.10167,-403.142723,9
88090,OC1CC11CCC2NC12,1.9655,78.61,-0.2268,0.0768,0.3036,0.172702,32.088,-403.115049,-403.107064,-403.10612,-403.147338,9
88091,OC1CC11CCC2OC12,2.8868,74.72,-0.2366,0.0691,0.3057,0.159105,31.816,-422.997026,-422.98861,-422.987666,-423.030846,9
88092,OC1CC11CCN2CC12,2.0229,78.64,-0.2239,0.0765,0.3004,0.172236,32.06,-403.108383,-403.100376,-403.099432,-403.140688,9
88093,OC1CC11COC2CC12,2.5133,74.94,-0.2242,0.0755,0.2997,0.159599,31.579,-422.986436,-422.978463,-422.977519,-423.018817,9
88094,OC1CC11OCC2CC12,2.949,75.31,-0.2327,0.0745,0.3072,0.159684,31.522,-422.994024,-422.986114,-422.98517,-423.026223,9
88095,OC1CC11OCC2NC12,4.0088,72.23,-0.231,0.0645,0.2955,0.148166,30.712,-439.032245,-439.024438,-439.023494,-439.064473,9
88096,OC1CC11OCC2OC12,3.1656,68.39,-0.2428,0.0738,0.3166,0.135347,29.959,-458.915616,-458.907886,-458.906941,-458.947832,9
88097,CC1=CCCC11CC1O,1.46,85.86,-0.2101,0.0355,0.2456,0.18237,34.94,-387.092488,-387.083521,-387.082577,-387.125736,9
88098,CC1=CCOC11CC1O,1.2781,79.56,-0.2057,0.0252,0.2309,0.157802,33.67,-423.012199,-423.003351,-423.002407,-423.045545,9
88099,CC1CC11CCC=C1C,0.2604,93.01,-0.2095,0.0356,0.245,0.205865,36.25,-351.170614,-351.161255,-351.160311,-351.20438,9
88100,CC1CC11OCC=C1C,1.5387,86.72,-0.2036,0.0243,0.2279,0.1813,34.942,-387.091595,-387.08232,-387.081375,-387.125545,9
88101,CC1NC11CCC=C1C,1.5048,89.81,-0.2156,0.0249,0.2406,0.194463,35.475,-367.216848,-367.207535,-367.206591,-367.250813,9
88102,CC1OC11CCC=C1C,1.7,85.85,-0.2283,0.0208,0.2492,0.181589,34.826,-387.103541,-387.094229,-387.093285,-387.138035,9
88103,CC1CC11CC=CCO1,1.0186,84.13,-0.239,0.0261,0.2651,0.182937,33.459,-387.086287,-387.077788,-387.076844,-387.119055,9
88104,CC1CC11CCC=CC1,0.2296,91.02,-0.2345,0.0341,0.2686,0.207343,34.802,-351.167561,-351.158824,-351.15788,-351.200552,9
88105,CC1CC11CCN=CO1,2.3472,80.17,-0.2369,0.0297,0.2667,0.172041,32.26,-403.155013,-403.146684,-403.145739,-403.187824,9
88106,CC1CC11COC=NC1,2.2089,79.27,-0.2427,0.0296,0.2722,0.172558,31.986,-403.151496,-403.143187,-403.142243,-403.184325,9
88107,CC1NC11COC=NC1,2.3113,76.18,-0.2442,0.026,0.2703,0.161103,31.239,-419.194944,-419.186701,-419.185756,-419.227786,9
88108,CC1OC11CCC=CC1,1.7063,84.04,-0.2385,0.0296,0.2681,0.183003,33.444,-387.098634,-387.090034,-387.08909,-387.131708,9
88109,CC1OC11COC=NC1,3.1814,72.66,-0.2467,0.0241,0.2709,0.148076,30.688,-439.078391,-439.070178,-439.069234,-439.11128,9
88110,CN1CC11COC=NC1,2.7784,76.24,-0.2279,0.0265,0.2544,0.16057,31.141,-419.183124,-419.174949,-419.174005,-419.215837,9
88111,OC1CC11CC=CCO1,1.6973,76.84,-0.2379,0.0265,0.2644,0.159281,32.252,-423.008175,-422.999974,-422.99903,-423.040667,9
88112,OC1CC11CCC=CC1,1.2703,83.71,-0.235,0.0334,0.2684,0.183796,33.521,-387.090318,-387.081931,-387.080987,-387.122933,9
88113,OC1CC11CCN=CO1,2.889,72.91,-0.2395,0.0282,0.2677,0.148428,31.007,-439.076237,-439.068235,-439.067291,-439.108703,9
88114,OC1CC11COC=NC1,3.2051,72.51,-0.2415,0.0315,0.273,0.148931,30.755,-439.074359,-439.066345,-439.065401,-439.106883,9
88115,CC1CC11CCCC1=O,2.8455,83.61,-0.2334,-0.0105,0.2229,0.183098,33.686,-387.126778,-387.11803,-387.117086,-387.16015,9
88116,CC1CC11CCNC1=O,3.571,80.12,-0.2372,0.0345,0.2718,0.172567,32.92,-403.194926,-403.186256,-403.185311,-403.228257,9
88117,CC1CC11CCOC1=N,2.9496,80.72,-0.2479,0.0298,0.2777,0.172224,32.627,-403.16783,-403.159292,-403.158348,-403.200994,9
88118,CC1CC11CCOC1=O,4.3515,75.76,-0.2623,0.0151,0.2775,0.160118,31.629,-423.071025,-423.062592,-423.061648,-423.104249,9
88119,CC1CC11COCC1=O,2.3235,76.66,-0.24,-0.0217,0.2183,0.158902,32.139,-423.039772,-423.031154,-423.03021,-423.0732,9
88120,CC1CC11OCCC1=O,1.9673,77.28,-0.234,-0.0208,0.2133,0.158519,32.415,-423.044092,-423.035483,-423.034539,-423.077425,9
88121,CC1CC11OCOC1=N,1.8705,74.01,-0.2473,0.0192,0.2664,0.147717,31.261,-439.088805,-439.080452,-439.079508,-439.121848,9
88122,CC1CC11OCOC1=O,3.0864,69.29,-0.2551,0.0022,0.2573,0.135531,30.301,-458.990617,-458.982364,-458.98142,-459.023692,9
88123,CC1NC11CCCC1=O,2.4456,80.42,-0.2427,-0.0235,0.2192,0.17185,32.799,-403.171474,-403.16290300000003,-403.161958,-403.204634,9
88124,CC1NC11CCNC1=O,3.4989,76.81,-0.2444,0.0239,0.2682,0.161413,32.033,-419.240612,-419.232126,-419.231182,-419.273727,9
88125,CC1NC11CCOC1=N,2.5626,77.42,-0.2432,0.0182,0.2615,0.160995,31.761,-419.213768,-419.205405,-419.204461,-419.246744,9
88126,CC1NC11CCOC1=O,3.5509,72.55,-0.2605,0.0025,0.263,0.148938,30.714,-439.115587,-439.107367,-439.106422,-439.148532,9
88127,CC1NC11CNCC1=O,1.1341,76.65,-0.2226,-0.0302,0.1924,0.160682,32.11,-419.204316,-419.195777,-419.194833,-419.237599,9
88128,CC1NC11COCC1=O,1.1567,73.74,-0.2466,-0.0349,0.2117,0.147739,31.202,-439.083592,-439.075211,-439.074267,-439.116671,9
88129,CC1OC11CCCC1=O,3.4963,76.28,-0.2366,-0.033,0.2036,0.158547,32.396,-423.04726,-423.038649,-423.037705,-423.080699,9
88130,CC1OC11CCNC1=O,4.2224,73.0,-0.2374,0.0131,0.2505,0.148142,31.59,-439.117353,-439.10883,-439.107886,-439.150736,9
88131,CC1OC11CCOC1=N,3.3099,73.68,-0.2562,0.006,0.2622,0.147675,31.335,-439.090551,-439.082139,-439.081195,-439.123789,9
88132,CC1OC11CCOC1=O,4.5922,68.7,-0.2596,-0.0096,0.25,0.135633,30.314,-458.99165,-458.983373,-458.982429,-459.024894,9
88133,CC1OC11CNCC1=O,2.3506,72.48,-0.2221,-0.0386,0.1835,0.147392,31.686,-439.081004,-439.072472,-439.071528,-439.114412,9
88134,CC1OC11COCC1=O,2.3546,69.57,-0.2418,-0.0421,0.1996,0.134469,30.782,-458.959119,-458.950717,-458.949773,-458.992399,9
88135,CN1CC11CCCC1=O,3.8462,80.46,-0.2229,-0.0184,0.2045,0.171039,32.865,-403.152446,-403.143829,-403.142885,-403.185726,9
88136,CN1CC11CCNC1=O,4.555,77.01,-0.2242,0.0257,0.25,0.160579,32.06,-419.220742,-419.212275,-419.211331,-419.253837,9
88137,CN1CC11CCOC1=N,3.8253,77.79,-0.2347,0.0195,0.2542,0.160198,31.735,-419.193906,-419.185583,-419.184639,-419.226822,9
88138,CN1CC11CCOC1=O,5.1986,72.7,-0.2413,0.0041,0.2454,0.148115,30.753,-439.096331,-439.088118,-439.087174,-439.129284,9
88139,CN1CC11CNCC1=O,3.2386,76.67,-0.2147,-0.0232,0.1915,0.159896,32.167,-419.186326,-419.177785,-419.176841,-419.219576,9
88140,CN1CC11COCC1=O,2.9404,73.75,-0.2325,-0.032,0.2005,0.146909,31.25,-439.064751,-439.05637,-439.055426,-439.0979,9
88141,OC1CC11CCCC1=O,2.4046,76.43,-0.2354,-0.0127,0.2227,0.159267,32.588,-423.049028,-423.040493,-423.039549,-423.082191,9
88142,OC1CC11CCNC1=O,2.7624,72.91,-0.2391,0.0322,0.2713,0.148945,31.713,-439.117228,-439.108858,-439.107913,-439.150206,9
88143,OC1CC11CCOC1=N,2.4646,73.57,-0.2503,0.0278,0.2781,0.148575,31.433,-439.090583,-439.082324,-439.08138,-439.12345,9
88144,OC1CC11CCOC1=O,4.1136,68.63,-0.2637,0.0127,0.2764,0.136434,30.444,-458.993052,-458.984902,-458.983958,-459.025951,9
88145,OC1CC11COCC1=O,2.451,69.46,-0.2418,-0.0252,0.2166,0.135171,30.967,-458.96078,-458.952414,-458.95147,-458.99401,9
88146,OC1CC11NCCC1=O,2.6688,73.49,-0.2154,-0.0168,0.1986,0.147617,32.085,-439.082262,-439.073889,-439.072944,-439.115233,9
88147,OC1CC11OCCC1=O,2.6845,70.09,-0.2358,-0.0268,0.209,0.135092,30.955,-458.964935,-458.956789,-458.955845,-458.99775,9
88148,OC1CC11OCOC1=N,2.2898,66.73,-0.2453,0.0115,0.2568,0.124129,29.948,-475.008216,-475.000241,-474.999297,-475.04086,9
88149,OC1CC11OCOC1=O,2.8211,62.11,-0.2547,-0.0062,0.2485,0.111877,29.023,-494.909472,-494.901577,-494.900633,-494.942177,9
88150,CC1CC11CCCC1C,0.1551,92.44,-0.2517,0.0856,0.3373,0.229927,37.403,-352.369769,-352.36028,-352.359336,-352.403981,9
88151,CC1CC11CCCC1O,1.3539,85.68,-0.2462,0.071,0.3172,0.206262,36.323,-388.295545,-388.286163,-388.285219,-388.329893,9
88152,CC1CC11CCOC1C,1.2992,85.55,-0.2447,0.0906,0.3353,0.205937,35.826,-388.292794,-388.283495,-388.282551,-388.327038,9
88153,CC1CC11COCC1C,1.5864,85.15,-0.244,0.0808,0.3248,0.206059,35.775,-388.28787,-388.278542,-388.277598,-388.322156,9
88154,CC1CC11COCC1O,1.2895,78.46,-0.2455,0.0614,0.3069,0.182356,34.684,-424.211925,-424.202712,-424.201767,-424.24651,9
88155,CC1CC11OCCC1C,1.5747,85.7,-0.2198,0.0833,0.3031,0.205615,36.101,-388.292823,-388.283355,-388.282411,-388.327092,9
88156,CC1CC11OCCC1O,2.3513,79.22,-0.2233,0.0676,0.2909,0.182139,34.718,-424.217155,-424.208066,-424.207122,-424.251238,9
88157,CC1CC11OCOC1C,1.2864,78.38,-0.2428,0.0819,0.3247,0.181716,34.425,-424.218482,-424.209293,-424.208349,-424.252612,9
88158,CC1CCCC11CC1O,1.1333,85.38,-0.2513,0.0785,0.3298,0.206353,36.15,-388.293497,-388.28433,-388.283386,-388.327397,9
88159,CC1CCOC11CC1O,0.8847,78.38,-0.2239,0.0791,0.303,0.181904,34.919,-424.214434,-424.205189,-424.204245,-424.248624,9
88160,CC1COCC11CC1O,2.4548,78.16,-0.2407,0.0749,0.3155,0.182346,34.569,-424.211177,-424.202075,-424.201131,-424.245064,9
88161,CC1COCC11CN1C,2.0186,82.02,-0.2293,0.0817,0.311,0.194254,34.789,-404.321531,-404.312402,-404.311458,-404.355488,9
88162,CC1NC11CCCC1O,1.8246,81.78,-0.2327,0.0716,0.3043,0.195324,35.294,-404.342399,-404.333312,-404.332368,-404.376218,9
88163,CC1NC11CCOC1C,0.8908,82.16,-0.2401,0.0746,0.3147,0.194569,35.049,-404.338073,-404.328881,-404.327937,-404.372322,9
88164,CC1NC11COCC1C,2.2187,81.65,-0.2417,0.0713,0.313,0.194581,35.016,-404.333299,-404.324069,-404.323124,-404.367279,9
88165,CC1NC11COCC1O,0.641,74.74,-0.2387,0.073,0.3117,0.17138,33.548,-440.258869,-440.250041,-440.249097,-440.292505,9
88166,CC1OC11CCCC1C,1.7199,85.28,-0.2485,0.0785,0.327,0.205699,36.022,-388.302356,-388.293031,-388.292087,-388.336498,9
88167,CC1OC11CCCC1O,1.9649,78.44,-0.2449,0.0616,0.3066,0.181995,34.954,-424.22647,-424.217294,-424.216349,-424.260423,9
88168,CC1OC11CCOC1C,2.4867,77.79,-0.2442,0.076,0.3203,0.181589,34.531,-424.221714,-424.212513,-424.211568,-424.255988,9
88169,CC1OC11COCC1C,1.7077,77.97,-0.2518,0.0833,0.3351,0.181664,34.417,-424.21923,-424.210057,-424.209112,-424.253158,9
88170,CC1OC11COCC1O,1.6973,71.22,-0.242,0.0531,0.2951,0.158095,33.308,-460.141137,-460.132164,-460.13122,-460.174978,9
88171,CC1OCCC11CC1O,2.703,78.38,-0.2356,0.0716,0.3072,0.182405,34.593,-424.214171,-424.20518,-424.204236,-424.248088,9
88172,CC1OCCC11CN1C,1.303,82.16,-0.2266,0.0795,0.3062,0.194205,34.887,-404.324161,-404.315027,-404.314083,-404.359068,9
88173,CC1OCOC11CC1O,2.1345,71.5,-0.2424,0.0711,0.3136,0.158248,33.108,-460.140576,-460.131789,-460.130845,-460.174452,9
88174,CN1CC11CCCC1O,2.931,82.11,-0.2354,0.0801,0.3155,0.195317,34.548,-404.335366,-404.326587,-404.325642,-404.36873,9
88175,CN1CC11COCC1O,2.7851,75.1,-0.2428,0.0776,0.3204,0.171267,32.962,-440.250984,-440.242362,-440.241418,-440.284395,9
88176,OC1CC11CCCC1O,0.9329,78.1,-0.2518,0.0778,0.3296,0.183035,34.879,-424.21949,-424.210544,-424.2096,-424.253265,9
88177,OC1CC11COCC1O,2.2822,71.22,-0.2457,0.0741,0.3197,0.159225,33.051,-460.13788,-460.129247,-460.128303,-460.171259,9
88178,OC1CC11OCCC1O,2.1449,71.18,-0.2334,0.058,0.2914,0.158945,33.188,-460.139815,-460.131224,-460.13028,-460.173219,9
88179,CC1CC11CCCC=C1,0.3328,93.41,-0.2178,0.032,0.2498,0.207439,34.865,-351.170597,-351.16184,-351.160896,-351.203716,9
88180,CC1CC11CCOC=N1,1.9667,81.51,-0.2281,0.0272,0.2553,0.172363,32.166,-403.156886,-403.148598,-403.147654,-403.189641,9
88181,CC1CC11COCC=C1,1.3062,86.45,-0.2266,0.0236,0.2502,0.1834,33.296,-387.084682,-387.076168,-387.075224,-387.117596,9
88182,CC1CC11OCCC=C1,0.8802,87.03,-0.2185,0.0236,0.2421,0.183201,33.442,-387.09003,-387.08154,-387.080596,-387.122864,9
88183,CC1NC11CCCC=C1,1.2006,90.52,-0.2199,0.0188,0.2387,0.196175,34.018,-367.216916,-367.208308,-367.207364,-367.249943,9
88184,CC1NC11COCC=C1,2.4283,83.6,-0.2254,0.0103,0.2358,0.172089,32.45,-403.129863,-403.121506,-403.120561,-403.162662,9
88185,CC1OC11CCCC=C1,1.869,86.16,-0.2382,0.0128,0.251,0.183278,33.397,-387.100755,-387.092203,-387.091259,-387.133811,9
88186,CC1OC11COCC=C1,2.6089,79.17,-0.242,0.004,0.246,0.159119,31.849,-423.013134,-423.004807,-423.003863,-423.046011,9
88187,CN1CC11COCC=C1,0.51,83.01,-0.2224,0.017,0.2393,0.171553,32.384,-403.116197,-403.107867,-403.106923,-403.148885,9
88188,OC1CC11CCCC=C1,1.2243,86.0,-0.2206,0.0288,0.2494,0.183812,33.641,-387.092753,-387.084307,-387.083363,-387.125552,9
88189,OC1CC11CCOC=N1,2.0748,74.13,-0.2309,0.025,0.2558,0.148713,30.958,-439.07932,-439.071325,-439.070381,-439.111797,9
88190,OC1CC11COCC=C1,1.8654,79.12,-0.2288,0.0204,0.2493,0.15978,32.049,-423.006911,-422.998715,-422.997771,-423.039508,9
88191,OC1CC11OCCC=C1,2.603,79.21,-0.2257,0.016,0.2417,0.159656,32.151,-423.011764,-423.003621,-423.002677,-423.044274,9
88192,CC1CC11CCCCC1,0.0954,92.87,-0.2515,0.084,0.3355,0.23125,36.273,-352.376849,-352.367848,-352.366904,-352.409999,9
88193,CC1CC11CCCCO1,1.1345,86.15,-0.2361,0.0879,0.324,0.207066,34.88,-388.296923,-388.288178,-388.287234,-388.329853,9
88194,CC1CC11CCCOC1,1.3804,86.0,-0.241,0.0836,0.3247,0.207332,34.658,-388.293408,-388.284645,-388.2837,-388.326453,9
88195,CC1CC11CCOCC1,1.3168,85.88,-0.2359,0.0861,0.322,0.20733,34.675,-388.293799,-388.285054,-388.28411,-388.32681,9
88196,CC1CC11CCOCO1,1.7857,78.67,-0.2477,0.0888,0.3366,0.183483,33.066,-424.219491,-424.211067,-424.210123,-424.252212,9
88197,CC1CC11COCCO1,0.2704,79.37,-0.2335,0.0917,0.3252,0.183244,33.226,-424.210682,-424.202205,-424.201261,-424.243429,9
88198,CC1CC11COCOC1,1.9693,78.66,-0.2574,0.082,0.3394,0.183808,32.818,-424.214837,-424.206403,-424.205459,-424.247658,9
88199,CC1NC11CCCOC1,1.4661,82.67,-0.2391,0.078,0.3171,0.196108,33.786,-404.338195,-404.329588,-404.328644,-404.37115,9
88200,CC1NC11COCOC1,2.6666,75.33,-0.243,0.073,0.3161,0.172419,32.004,-440.258149,-440.249851,-440.248907,-440.290906,9
88201,CC1OC11CCCCC1,1.6397,85.85,-0.251,0.083,0.3339,0.207076,34.841,-388.308122,-388.299292,-388.298348,-388.341281,9
88202,CC1OC11CCCOC1,2.6275,78.99,-0.2407,0.0814,0.322,0.183124,33.222,-424.222188,-424.213603,-424.212659,-424.25521,9
88203,CC1OC11CCOCC1,1.7523,78.84,-0.2441,0.0853,0.3294,0.183223,33.216,-424.224563,-424.216009,-424.215065,-424.257535,9
88204,CC1OC11COCOC1,3.2855,71.61,-0.25,0.081,0.331,0.159373,31.468,-460.141724,-460.133421,-460.132477,-460.174592,9
88205,CN1CC11CCCOC1,2.0953,82.78,-0.2224,0.0792,0.3016,0.195641,33.692,-404.326133,-404.317567,-404.316623,-404.358971,9
88206,CN1CC12COCOC2,1.6669,75.38,-0.2298,0.079,0.3088,0.172041,31.912,-440.246325,-440.238051,-440.237107,-440.278995,9
88207,OC1CC11CCCCC1,1.2217,85.51,-0.2484,0.0812,0.3296,0.207757,34.973,-388.29955,-388.290904,-388.289959,-388.332316,9
88208,OC1CC11CCCCO1,1.6309,78.83,-0.2352,0.0804,0.3155,0.183511,33.622,-424.218816,-424.210406,-424.209462,-424.251397,9
88209,OC1CC11CCCOC1,1.3002,78.71,-0.2421,0.0777,0.3199,0.183899,33.328,-424.215494,-424.207097,-424.206153,-424.248136,9
88210,OC1CC11CCOCC1,2.3654,78.58,-0.2374,0.0782,0.3156,0.183867,33.355,-424.21617,-424.207788,-424.206844,-424.248783,9
88211,OC1CC11CCOCO1,2.5791,71.44,-0.247,0.0746,0.3216,0.159879,31.823,-460.141045,-460.132949,-460.132004,-460.173434,9
88212,OC1CC11COCCO1,1.4717,72.11,-0.2339,0.073,0.3068,0.159609,31.994,-460.132501,-460.124335,-460.12339,-460.16495,9
88213,OC1CC11COCOC1,2.4355,71.28,-0.2576,0.0649,0.3224,0.160315,31.448,-460.13634,-460.128266,-460.127322,-460.168836,9
88214,CC(=O)C#CC1CC1O,3.7702,83.42,-0.2524,-0.0514,0.201,0.132508,34.563,-421.79905,-421.789054,-421.78811,-421.835704,9
88215,CC1CC1C#CC(C)=O,3.6529,90.81,-0.2484,-0.0415,0.2069,0.156558,35.624,-385.878032,-385.867844,-385.8669,-385.914766,9
88216,CC1CC1C#CC(N)=O,3.7934,86.1,-0.2465,-0.015,0.2315,0.146193,35.401,-401.947467,-401.937399,-401.936455,-401.984,9
88217,CC1NC1C#CC(C)=O,3.7762,86.58,-0.2535,-0.0482,0.2052,0.145067,34.79,-401.915916,-401.905847,-401.904903,-401.952804,9
88218,CC1NC1C#CC(N)=O,3.655,81.97,-0.2513,-0.0221,0.2291,0.13484,34.49,-417.985769,-417.975899,-417.974955,-418.022254,9
88219,CC1OC1C#CC(C)=O,2.6335,82.31,-0.2615,-0.0572,0.2044,0.132129,34.093,-421.797656,-421.787653,-421.786709,-421.834547,9
88220,CC1OC1C#CC(N)=O,2.6741,77.81,-0.2593,-0.0307,0.2286,0.121878,33.811,-437.867745,-437.857924,-437.85698,-437.904266,9
88221,CN1CC1C#CC(C)=O,2.4995,87.83,-0.2406,-0.051,0.1895,0.144714,34.621,-401.906843,-401.89682,-401.895875,-401.943456,9
88222,CN1CC1C#CC(N)=O,3.0682,82.92,-0.2365,-0.0249,0.2116,0.134224,34.46,-417.976639,-417.966603,-417.965658,-418.013443,9
88223,NC(=O)C#CC1CC1O,4.4932,78.66,-0.2479,-0.0245,0.2234,0.121987,34.382,-437.868853,-437.858793,-437.857849,-437.906092,9
88224,[NH3+]C1CC1C#CC([O-])=O,5.713,78.67,-0.2455,-0.0406,0.205,0.12325,33.151,-437.86339,-437.853914,-437.852969,-437.899692,9
88225,CC1CC1C#CC1CC1,0.3008,95.7,-0.2243,0.0513,0.2756,0.181907,35.575,-349.908883,-349.899201,-349.898257,-349.945119,9
88226,CC1CC1C#CC1CN1,2.1823,91.97,-0.2276,0.0353,0.2629,0.170815,34.553,-365.947965,-365.938458,-365.937513,-365.983802,9
88227,CC1CC1C#CC1CO1,2.1842,88.06,-0.2375,0.0252,0.2627,0.157714,33.865,-385.82692,-385.817435,-385.816491,-385.863775,9
88228,CC1NC1C#CC1CC1,1.3354,92.11,-0.2315,0.0399,0.2714,0.170466,34.723,-365.948495,-365.938929,-365.937985,-365.984854,9
88229,CC1NC1C#CC1CN1,2.727,89.03,-0.2318,0.0249,0.2567,0.159368,33.685,-381.987449,-381.978037,-381.977093,-382.023861,9
88230,CC1NC1C#CC1CO1,1.9696,84.48,-0.241,0.0161,0.2571,0.146354,32.984,-401.866117,-401.856798,-401.855854,-401.902308,9
88231,CC1OC1C#CC1CC1,2.2616,88.04,-0.2358,0.0263,0.2621,0.157587,34.012,-385.831988,-385.822512,-385.821568,-385.868229,9
88232,CC1OC1C#CC1CN1,2.2851,85.48,-0.24,0.01,0.25,0.14643,32.99,-401.870397,-401.861061,-401.860117,-401.906729,9
88233,CC1OC1C#CC1CO1,0.5914,80.5,-0.2511,0.0027,0.2538,0.133482,32.259,-421.748861,-421.739634,-421.73869,-421.784901,9
88234,CN1CC1C#CC1CC1,1.7323,92.55,-0.219,0.0361,0.2552,0.170081,34.571,-365.939385,-365.92986,-365.928916,-365.97555,9
88235,CN1CC1C#CC1CN1,1.3156,88.91,-0.228,0.026,0.254,0.159001,33.529,-381.977939,-381.968598,-381.967654,-382.013695,9
88236,CN1CC1C#CC1CO1,2.4215,84.78,-0.2305,0.0164,0.2469,0.145973,32.816,-401.856419,-401.847151,-401.846207,-401.892383,9
88237,OC1CC1C#CC1CC1,1.7438,88.67,-0.2304,0.0389,0.2693,0.15804,34.389,-385.831375,-385.821942,-385.820998,-385.867575,9
88238,OC1CC1C#CC1CN1,0.7258,85.0,-0.2355,0.0219,0.2574,0.14681,33.44,-401.869782,-401.860462,-401.859517,-401.905701,9
88239,OC1CC1C#CC1CO1,1.597,80.79,-0.2384,0.0187,0.2571,0.133885,32.727,-421.74884,-421.739531,-421.738586,-421.78487,9
88240,CC1CC1C#CCC#C,0.6491,90.67,-0.2314,0.0374,0.2689,0.15666,36.259,-348.682286,-348.672195,-348.671251,-348.719191,9
88241,CC1CC1C#CCC#N,3.9931,86.37,-0.2495,0.0195,0.2689,0.146344,34.182,-364.789996,-364.780261,-364.779317,-364.827081,9
88242,CC1NC1C#CCC#C,1.4241,87.59,-0.2397,0.0318,0.2714,0.145206,35.409,-364.721844,-364.711864,-364.710919,-364.759105,9
88243,CC1NC1C#CCC#N,3.9617,82.81,-0.2537,0.0124,0.2662,0.134956,33.307,-380.829086,-380.819496,-380.818552,-380.865917,9
88244,CC1OC1C#CCC#C,1.5735,83.37,-0.2518,0.0192,0.271,0.132376,34.657,-384.60479,-384.59492,-384.593976,-384.641817,9
88245,CC1OC1C#CCC#N,2.4495,78.65,-0.2676,0.0006,0.2682,0.122098,32.575,-400.711311,-400.701821,-400.700877,-400.748005,9
88246,CN1CC1C#CCC#C,0.9037,87.5,-0.2242,0.031,0.2552,0.144877,35.227,-364.712347,-364.702429,-364.701485,-364.749174,9
88247,CN1CC1C#CCC#N,3.9253,83.28,-0.2363,0.0071,0.2434,0.134628,33.13,-380.819072,-380.809553,-380.808609,-380.855598,9
88248,OC1CC1C#CCC#C,1.5254,83.87,-0.2442,0.028,0.2722,0.132605,35.176,-384.604602,-384.594585,-384.593641,-384.641922,9
88249,OC1CC1C#CCC#N,3.7095,79.42,-0.2495,0.0146,0.2641,0.122641,32.942,-400.711505,-400.702047,-400.701103,-400.74792,9
88250,CC1CC1C#CCC=O,3.0508,87.91,-0.2359,-0.0259,0.2101,0.156342,35.19,-385.864632,-385.854459,-385.853515,-385.903075,9
88251,CC1NC1C#CCC=O,3.5361,83.95,-0.2408,-0.0287,0.2121,0.144989,34.302,-401.903836,-401.893832,-401.892888,-401.941596,9
88252,CC1OC1C#CCC=O,2.2123,80.68,-0.2535,-0.0339,0.2196,0.132105,33.581,-421.78662,-421.776694,-421.77575,-421.824449,9
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88269,CC1OC1C(=O)C(N)=O,2.1988,67.34,-0.2452,-0.0766,0.1686,0.122213,32.944,-475.049326,-475.040099,-475.039155,-475.084,9
88270,CN1CC1C(=O)C(C)=O,1.1848,76.28,-0.2295,-0.0882,0.1414,0.144532,34.261,-439.082416,-439.072677,-439.071733,-439.118018,9
88271,CN1CC1C(=O)C(N)=N,2.3257,78.01,-0.2267,-0.0607,0.1661,0.147061,34.408,-435.256561,-435.247233,-435.246288,-435.290969,9
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88273,NC(=N)C(=O)C1CC1O,1.3539,73.14,-0.245,-0.065,0.1799,0.135673,33.48,-455.152525,-455.143716,-455.142772,-455.186428,9
88274,NC(=O)C(=O)C1CC1O,1.4527,68.5,-0.2459,-0.0695,0.1764,0.123325,32.665,-475.058074,-475.049296,-475.048352,-475.091936,9
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88280,CC1CN1C(=O)C1CN1,3.7486,78.45,-0.2519,-0.0013,0.2505,0.159297,32.739,-419.184396,-419.175384,-419.174439,-419.21871,9
88281,CC1CN1C(=O)C1CO1,4.5251,74.66,-0.2491,-0.0091,0.2401,0.14602,32.227,-439.057,-439.047972,-439.047028,-439.091619,9
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88284,CC1NC1C(=O)C1CN1,3.4138,79.39,-0.25,-0.0315,0.2184,0.15945,32.848,-419.171284,-419.162292,-419.161347,-419.205797,9
88285,CC1NC1C(=O)C1CO1,4.2346,75.29,-0.2453,-0.0382,0.2071,0.146146,32.35,-439.043557,-439.034524,-439.033579,-439.078566,9
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88287,CC1OC1C(=O)C1CC1,3.4981,78.54,-0.248,-0.0295,0.2184,0.157571,33.239,-423.013806,-423.004687,-423.003743,-423.048544,9
88288,CC1OC1C(=O)C1CN1,2.3079,75.49,-0.2605,-0.0421,0.2183,0.14654,32.124,-439.053393,-439.044479,-439.043535,-439.087816,9
88289,CC1OC1C(=O)C1CO1,3.63,69.9,-0.2547,-0.0457,0.2091,0.133354,31.691,-458.92802,-458.919125,-458.91818,-458.962512,9
88290,CC1OC1C(=O)N1CC1,4.3179,74.68,-0.2525,-0.0134,0.2391,0.146065,32.231,-439.059675,-439.0507,-439.049756,-439.094114,9
88291,CN1CC1C(=O)C1CC1,1.7246,83.43,-0.2255,-0.0274,0.1981,0.170155,33.825,-403.122815,-403.113651,-403.112707,-403.157491,9
88292,CN1CC1C(=O)C1CN1,1.7526,80.28,-0.2351,-0.0402,0.1949,0.159228,32.659,-419.162522,-419.1536,-419.152656,-419.196803,9
88293,CN1CC1C(=O)C1CO1,1.2059,74.9,-0.2315,-0.0422,0.1893,0.146116,32.18,-439.037943,-439.029086,-439.028141,-439.072067,9
88294,CN1CC1C(=O)N1CC1,3.4223,78.14,-0.2347,-0.0132,0.2215,0.15858,32.844,-419.163942,-419.154909,-419.153965,-419.198313,9
88295,OC1CC1C(=O)C1CC1,3.2287,79.51,-0.2391,-0.0246,0.2145,0.158841,32.779,-423.022066,-423.013463,-423.012519,-423.055944,9
88296,OC1CC1C(=O)C1CN1,3.0995,76.39,-0.2473,-0.037,0.2103,0.147738,31.758,-439.061658,-439.053238,-439.052293,-439.095226,9
88297,OC1CC1C(=O)C1CO1,1.9042,70.84,-0.2472,-0.0389,0.2083,0.134607,31.261,-458.937222,-458.928842,-458.927898,-458.97079,9
88298,OC1CC1C(=O)N1CC1,4.1863,75.91,-0.2379,-0.007,0.231,0.147239,31.786,-439.067856,-439.059349,-439.058404,-439.101562,9
88299,CC1CC1C(=O)CC#C,2.2318,82.5,-0.2418,-0.02,0.2217,0.156452,35.64,-385.868104,-385.858338,-385.857394,-385.903676,9
88300,CC1CC1C(=O)CC#N,2.435,77.91,-0.265,-0.0376,0.2273,0.146185,33.559,-401.975251,-401.96586,-401.964916,-402.01066,9
88301,CC1CN1C(=O)CC#C,3.0546,78.48,-0.2434,0.002,0.2454,0.144969,34.636,-401.916669,-401.90704,-401.906095,-401.951764,9
88302,CC1CN1C(=O)CC#N,3.1201,73.87,-0.2638,-0.016,0.2478,0.134679,32.555,-418.024056,-418.014776,-418.013832,-418.059151,9
88303,CC1NC1C(=O)CC#C,3.3897,79.09,-0.2405,-0.0266,0.2139,0.144931,34.841,-401.904125,-401.894474,-401.89353,-401.939615,9
88304,CC1NC1C(=O)CC#N,1.9438,74.49,-0.2615,-0.0443,0.2172,0.13459,32.782,-418.011042,-418.001759,-418.000815,-418.04637,9
88305,CC1OC1C(=O)CC#C,2.9397,74.87,-0.2506,-0.0377,0.213,0.131942,34.138,-421.786369,-421.776778,-421.775833,-421.821841,9
88306,CC1OC1C(=O)CC#N,0.5067,70.34,-0.2742,-0.0556,0.2186,0.121589,32.094,-437.892399,-437.883172,-437.882228,-437.927713,9
88307,CN1CC1C(=O)CC#C,1.6123,80.83,-0.2328,-0.0301,0.2027,0.144399,34.781,-401.894292,-401.884649,-401.883705,-401.929476,9
88308,CN1CC1C(=O)CC#N,4.7066,75.89,-0.2475,-0.0483,0.1992,0.134112,32.719,-418.000818,-417.991536,-417.990592,-418.035882,9
88309,OC1CC1C(=O)CC#C,3.149,76.65,-0.2464,-0.0276,0.2189,0.132912,33.842,-421.793103,-421.783945,-421.783,-421.827749,9
88310,OC1CC1C(=O)CC#N,5.7627,71.72,-0.2608,-0.0446,0.2162,0.122597,31.864,-437.899467,-437.890657,-437.889713,-437.933965,9
88311,CC1CC1C(=N)NC=O,4.5276,79.49,-0.2504,-0.0223,0.2281,0.159454,33.865,-419.232774,-419.223506,-419.222562,-419.267494,9
88312,CC1CC1C(=N)OC=O,2.4773,75.95,-0.2792,-0.0268,0.2524,0.145926,33.257,-439.102685,-439.093392,-439.092448,-439.137719,9
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88314,CC1CC1C(=O)NC=N,4.9346,79.8,-0.2357,-0.0144,0.2213,0.158729,34.353,-419.221838,-419.212184,-419.21124,-419.258053,9
88315,CC1CC1C(=O)NC=O,5.5735,76.6,-0.2475,-0.0301,0.2174,0.146593,33.254,-439.128343,-439.119026,-439.118081,-439.163313,9
88316,CC1CC1C(=O)OC=N,1.6971,77.89,-0.2722,-0.0234,0.2488,0.146423,33.098,-439.113364,-439.104068,-439.103124,-439.148295,9
88317,CC1CN1C(=N)NC=O,4.6529,76.32,-0.2402,-0.0132,0.2271,0.147556,33.054,-435.274716,-435.265571,-435.264627,-435.309134,9
88318,CC1CN1C(=O)CC=O,2.8565,74.75,-0.2505,-0.0322,0.2183,0.144863,33.438,-439.096257,-439.08661,-439.085666,-439.132601,9
88319,CC1CN1C(=O)NC=N,2.6765,78.82,-0.2509,-0.0031,0.2477,0.147598,33.247,-435.286432,-435.277135,-435.276191,-435.321118,9
88320,CC1CN1C(=O)NC=O,5.8641,72.8,-0.2504,-0.0177,0.2327,0.134756,32.37,-455.173681,-455.164444,-455.1635,-455.208566,9
88321,CC1CN1C(=O)OC=N,2.2997,73.75,-0.2664,-0.0067,0.2596,0.134689,32.136,-455.1572,-455.148019,-455.147075,-455.191953,9
88322,CC1NC1C(=N)NC=O,4.8743,75.55,-0.248,-0.021,0.227,0.148337,32.706,-435.278942,-435.269928,-435.268984,-435.313189,9
88323,CC1NC1C(=N)OC=O,3.4131,71.65,-0.2715,-0.0233,0.2482,0.13438,32.55,-455.139214,-455.129872,-455.128928,-455.174648,9
88324,CC1NC1C(=O)CC=O,3.3315,75.45,-0.2457,-0.0413,0.2043,0.144873,33.639,-439.082264,-439.072621,-439.071677,-439.11872,9
88325,CC1NC1C(=O)NC=N,2.8563,79.66,-0.2531,-0.0224,0.2307,0.147888,33.331,-435.277795,-435.268519,-435.267575,-435.312641,9
88326,CC1NC1C(=O)NC=O,6.6986,73.22,-0.2476,-0.0345,0.2131,0.134942,32.518,-455.163787,-455.154544,-455.1536,-455.198898,9
88327,CC1NC1C(=O)OC=N,2.0561,73.08,-0.2634,-0.0274,0.236,0.134887,32.301,-455.148204,-455.138998,-455.138054,-455.183174,9
88328,CC1OC1C(=N)NC=O,3.7364,71.54,-0.2569,-0.0301,0.2268,0.135345,32.117,-455.159603,-455.150635,-455.149691,-455.193856,9
88329,CC1OC1C(=N)OC=O,2.2165,68.67,-0.2841,-0.0395,0.2446,0.121524,31.694,-475.021664,-475.012587,-475.011642,-475.056556,9
88330,CC1OC1C(=O)CC=O,1.9263,71.33,-0.2545,-0.0495,0.205,0.131939,32.92,-458.964225,-458.954662,-458.953718,-459.000496,9
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88332,CC1OC1C(=O)NC=O,5.735,69.29,-0.2565,-0.0445,0.212,0.122062,31.778,-475.045919,-475.036757,-475.035813,-475.080934,9
88333,CC1OC1C(=O)OC=N,1.6178,70.31,-0.2804,-0.0396,0.2408,0.121962,31.583,-475.030848,-475.021748,-475.020804,-475.065717,9
88334,CN1CC1C(=N)NC=O,3.31,76.49,-0.2318,-0.0322,0.1996,0.147653,32.874,-435.261426,-435.25233,-435.251386,-435.295958,9
88335,CN1CC1C(=N)OC=O,0.8956,73.55,-0.2423,-0.0342,0.2081,0.134115,32.309,-455.129302,-455.120141,-455.119196,-455.164046,9
88336,CN1CC1C(=O)CC=O,2.0017,76.94,-0.2388,-0.047,0.1918,0.144625,33.464,-439.073285,-439.063708,-439.062764,-439.109305,9
88337,CN1CC1C(=O)NC=N,0.5967,80.5,-0.2358,-0.0287,0.2072,0.147684,33.107,-435.269728,-435.260529,-435.259584,-435.304301,9
88338,CN1CC1C(=O)NC=O,4.3044,73.89,-0.2375,-0.0411,0.1965,0.134768,32.281,-455.156074,-455.146909,-455.145965,-455.190891,9
88339,CN1CC1C(=O)OC=N,0.4634,73.71,-0.2451,-0.0335,0.2116,0.134442,32.244,-455.137912,-455.128708,-455.127764,-455.172776,9
88340,OC1CC1C(=N)NC=O,5.0753,73.15,-0.237,-0.034,0.203,0.13618,31.753,-455.16108,-455.152547,-455.151603,-455.194866,9
88341,OC1CC1C(=N)OC=O,1.2073,69.48,-0.2508,-0.0365,0.2142,0.122706,31.324,-475.029181,-475.020581,-475.019637,-475.063296,9
88342,OC1CC1C(=O)CC=O,2.1298,72.78,-0.2522,-0.0463,0.2059,0.133181,32.542,-458.972453,-458.963374,-458.96243,-459.00782,9
88343,OC1CC1C(=O)NC=N,5.5414,74.86,-0.2406,-0.0236,0.217,0.135822,32.302,-455.154727,-455.145897,-455.144953,-455.189029,9
88344,OC1CC1C(=O)NC=O,5.7345,69.98,-0.2495,-0.0403,0.2092,0.123311,31.34,-475.054322,-475.045659,-475.044715,-475.08851,9
88345,OC1CC1C(=O)OC=N,1.1346,71.05,-0.2565,-0.0328,0.2237,0.123012,31.369,-475.037915,-475.029212,-475.028268,-475.072101,9
88346,CC1CC1C(C#C)C#C,0.8682,87.12,-0.2591,0.0364,0.2955,0.155818,37.04,-348.667882,-348.657889,-348.656945,-348.702991,9
88347,CC1CC1C(C#C)C#N,4.1824,81.98,-0.2821,0.016,0.2981,0.145598,34.897,-364.775145,-364.765534,-364.76459,-364.810066,9
88348,CC1CC1C(C#N)C#N,4.8311,77.09,-0.3093,-0.0063,0.303,0.135187,32.907,-380.879008,-380.86974,-380.868796,-380.913793,9
88349,CC1CN1C(C#C)C#C,1.612,84.23,-0.2364,0.0231,0.2595,0.143696,36.154,-364.697996,-364.688206,-364.687262,-364.73275,9
88350,CC1CN1C(C#C)C#N,4.7225,79.02,-0.2551,0.0019,0.257,0.133409,34.065,-380.804082,-380.794654,-380.79371,-380.838662,9
88351,CC1CN1C(C#N)C#N,5.4391,74.11,-0.2743,-0.0208,0.2536,0.122967,32.116,-396.906635,-396.897547,-396.896603,-396.941081,9
88352,CC1NC1C(C#C)C#C,1.6237,83.67,-0.25,0.0361,0.2861,0.144519,36.17,-364.711562,-364.701709,-364.700765,-364.746623,9
88353,CC1NC1C(C#C)C#N,4.6693,78.53,-0.2686,0.0155,0.2841,0.13423,34.052,-380.818601,-380.809108,-380.808164,-380.853545,9
88354,CC1OC1C(C#C)C#C,1.715,79.95,-0.2628,0.0312,0.2939,0.131613,35.435,-384.593934,-384.584122,-384.583178,-384.629226,9
88355,CC1OC1C(C#C)C#N,4.4051,74.97,-0.2808,0.0064,0.2873,0.121316,33.288,-400.695922,-400.686545,-400.6856,-400.730861,9
88356,CN1CC1C(C#C)C#C,0.9486,84.2,-0.2308,0.0312,0.262,0.144077,35.996,-364.698393,-364.688614,-364.68767,-364.733146,9
88357,CN1CC1C(C#C)C#N,3.5054,79.15,-0.2469,0.0106,0.2575,0.133703,33.919,-380.804736,-380.795285,-380.794341,-380.83949,9
88358,[NH3+]C1CC1[C-](C#N)C#N,5.9425,73.9,-0.271,-0.0008,0.2701,0.124702,32.143,-396.926881,-396.917941,-396.916997,-396.961255,9
88359,OC1CC1C(C#C)C#C,2.1369,80.04,-0.256,0.0384,0.2944,0.132294,35.709,-384.59049,-384.580871,-384.579927,-384.625193,9
88360,OC1CC1C(C#C)C#N,4.4854,75.0,-0.2765,0.0181,0.2946,0.122049,33.556,-400.69821,-400.688975,-400.688031,-400.732737,9
88361,CC(C)(C#C)C1CC1O,1.4255,83.94,-0.2536,0.0501,0.3037,0.179712,38.797,-387.039652,-387.029689,-387.028745,-387.073598,9
88362,CC(C)(C#N)C1CC1O,5.0792,79.14,-0.2699,0.0452,0.3151,0.168949,37.199,-403.145788,-403.135832,-403.134888,-403.180409,9
88363,CC(N)(C#N)C1CC1O,4.2434,76.08,-0.2582,0.0383,0.2965,0.158368,36.437,-419.195357,-419.185727,-419.184783,-419.229354,9
88364,CC(O)(C#C)C1CC1O,2.5762,77.32,-0.256,0.0463,0.3023,0.156122,37.309,-422.970297,-422.960644,-422.9597,-423.004153,9
88365,CC(O)(C#N)C1CC1O,5.2328,72.21,-0.2866,0.029,0.3156,0.145817,35.184,-439.078745,-439.069446,-439.068501,-439.112468,9
88366,CC1CC1C(C)(C)C#C,0.4778,91.22,-0.2541,0.0561,0.3102,0.20276,40.558,-351.115734,-351.105167,-351.104223,-351.150361,9
88367,CC1CC1C(C)(C)C#N,3.7415,85.82,-0.2787,0.0393,0.318,0.19261,38.451,-367.225494,-367.215254,-367.21431,-367.260015,9
88368,CC1CC1C(C)(N)C#N,2.6639,82.62,-0.2642,0.0316,0.2958,0.181685,37.988,-383.270807,-383.260695,-383.259751,-383.305266,9
88369,CC1CC1C(C)(O)C#C,1.2667,83.95,-0.2611,0.0366,0.2977,0.178999,39.4,-387.042466,-387.032096,-387.031152,-387.077072,9
88370,CC1CC1C(C)(O)C#N,3.4414,78.78,-0.2822,0.0192,0.3014,0.168747,37.297,-403.150399,-403.140387,-403.139443,-403.1849,9
88371,CC1CN1C(C)(C)C#C,1.1616,88.47,-0.2191,0.0521,0.2712,0.190311,39.985,-367.145783,-367.13522,-367.134275,-367.181013,9
88372,CC1CN1C(C)(C)C#N,3.8379,83.17,-0.2363,0.0342,0.2705,0.180109,37.912,-383.254662,-383.244453,-383.243509,-383.289594,9
88373,CC1NC1C(C)(C)C#N,4.9631,82.67,-0.2582,0.0409,0.2991,0.180986,37.722,-383.267851,-383.257603,-383.256659,-383.302866,9
88374,CC1NC1C(C)(N)C#N,3.8599,79.37,-0.2598,0.0344,0.2942,0.170275,37.162,-399.313465,-399.303403,-399.302459,-399.348292,9
88375,CC1NC1C(C)(O)C#C,1.5933,80.65,-0.2486,0.0401,0.2887,0.167583,38.544,-403.084761,-403.074425,-403.07348,-403.120041,9
88376,CC1NC1C(C)(O)C#N,4.6144,75.56,-0.2684,0.0246,0.2929,0.157531,36.278,-419.192833,-419.182943,-419.181998,-419.227965,9
88377,CC1OC1C(C)(C)C#C,1.8327,84.21,-0.2584,0.052,0.3104,0.178388,39.062,-387.041601,-387.031115,-387.030171,-387.076671,9
88378,CC1OC1C(C)(C)C#N,4.3288,78.94,-0.2737,0.0342,0.308,0.168118,37.023,-403.150777,-403.140582,-403.139638,-403.185858,9
88379,CC1OC1C(C)(N)C#N,4.6094,75.62,-0.2636,0.0276,0.2912,0.157176,36.562,-419.192463,-419.182422,-419.181478,-419.2274,9
88380,CC1OC1C(C)(O)C#C,1.5185,76.92,-0.2642,0.032,0.2962,0.154704,37.837,-422.967892,-422.957671,-422.956727,-423.002782,9
88381,CC1OC1C(C)(O)C#N,3.6899,71.9,-0.2819,0.0139,0.2958,0.144354,35.784,-439.074957,-439.065036,-439.064092,-439.11012,9
88382,CN1CC1C(C)(C)C#C,1.0937,88.14,-0.2161,0.0504,0.2665,0.190935,39.643,-367.146159,-367.135709,-367.134765,-367.18064,9
88383,CN1CC1C(C)(C)C#N,4.0826,82.84,-0.2329,0.0355,0.2683,0.180682,37.566,-383.251124,-383.240978,-383.240033,-383.285845,9
88384,CN1CC1C(C)(N)C#N,4.3661,79.53,-0.231,0.0253,0.2563,0.169441,37.292,-399.294714,-399.28463,-399.283686,-399.329398,9
88385,CN1CC1C(C)(O)C#C,1.5663,80.97,-0.2225,0.029,0.2514,0.167159,38.47,-403.072059,-403.061834,-403.06089,-403.106453,9
88386,CN1CC1C(C)(O)C#N,2.1429,75.83,-0.2383,0.0107,0.249,0.156832,36.399,-419.179081,-419.169209,-419.168265,-419.213348,9
88387,CC(C)(C=O)C1CC1O,3.9874,79.14,-0.2352,-0.0107,0.2245,0.179449,37.999,-424.217819,-424.207621,-424.206677,-424.252651,9
88388,CC(O)(C=O)C1CC1O,3.0338,71.81,-0.237,-0.0203,0.2168,0.156036,36.094,-460.152535,-460.142828,-460.141884,-460.187267,9
88389,CC1CC1C(C)(C)C=O,2.5299,85.73,-0.2469,-0.0213,0.2256,0.202913,39.279,-388.293068,-388.282526,-388.281582,-388.328389,9
88390,CC1CC1C(C)(O)C=O,1.4457,79.18,-0.2457,-0.0304,0.2153,0.179119,38.014,-424.221788,-424.211459,-424.210515,-424.25741,9
88391,CC1CN1C(C)(C)C=O,1.9416,83.38,-0.2185,-0.0252,0.1933,0.190259,38.848,-404.327813,-404.317268,-404.316324,-404.363111,9
88392,CC1NC1C(C)(O)C=O,1.6298,75.86,-0.2436,-0.0296,0.214,0.167761,37.295,-440.264054,-440.253799,-440.252854,-440.29966,9
88393,CC1OC1C(C)(C)C=O,2.344,78.67,-0.2456,-0.0222,0.2235,0.178462,37.884,-424.222474,-424.21199,-424.211046,-424.258025,9
88394,CC1OC1C(C)(O)C=O,2.0056,72.38,-0.2497,-0.0388,0.2109,0.155116,36.376,-460.146824,-460.136817,-460.135873,-460.182119,9
88395,CN1CC1C(C)(C)C=O,1.9368,83.03,-0.2296,-0.0264,0.2032,0.190959,38.376,-404.323733,-404.313316,-404.312372,-404.35892,9
88396,CN1CC1C(C)(O)C=O,1.7917,75.87,-0.2323,-0.0355,0.1968,0.166835,37.476,-440.249679,-440.239342,-440.238398,-440.285148,9
88397,CC1CC1C(C=O)C#C,2.2575,82.82,-0.2484,-0.0299,0.2185,0.155805,35.911,-385.850013,-385.839968,-385.839024,-385.885834,9
88398,CC1CC1C(C=O)C#N,3.358,77.48,-0.2719,-0.0509,0.221,0.145529,33.851,-401.956096,-401.94644,-401.945496,-401.991634,9
88399,CC1CN1C(C=O)C#C,3.4608,79.94,-0.2359,-0.0291,0.2067,0.143902,34.995,-401.881344,-401.871575,-401.870631,-401.916683,9
88400,CC1CN1C(C=O)C#N,4.5837,73.86,-0.2602,-0.0452,0.2149,0.13336,32.985,-417.987209,-417.977787,-417.976843,-418.02229,9
88401,CC1NC1C(C=O)C#C,1.6673,78.47,-0.2445,-0.0316,0.213,0.144441,34.877,-401.891026,-401.881245,-401.8803,-401.926563,9
88402,CC1NC1C(C=O)C#N,3.613,73.38,-0.2626,-0.0517,0.2109,0.134048,32.895,-417.997344,-417.987892,-417.986948,-418.032782,9
88403,CC1OC1C(C=O)C#C,2.842,74.74,-0.2597,-0.0371,0.2226,0.131543,34.153,-421.773586,-421.763895,-421.762951,-421.809064,9
88404,CC1OC1C(C=O)C#N,3.6132,69.78,-0.2821,-0.0575,0.2246,0.121148,32.191,-437.878811,-437.869445,-437.868501,-437.91413,9
88405,CN1CC1C(C=O)C#C,2.1615,79.76,-0.2355,-0.0365,0.199,0.144028,34.897,-401.880119,-401.870298,-401.869354,-401.915589,9
88406,CN1CC1C(C=O)C#N,2.3517,74.55,-0.2508,-0.0576,0.1932,0.133659,32.885,-417.985261,-417.975791,-417.974847,-418.020548,9
88407,OC1CC1C(C=O)C#C,2.4071,74.82,-0.2521,-0.0486,0.2034,0.13297,33.757,-421.778004,-421.768816,-421.767872,-421.81225,9
88408,OC1CC1C(C=O)C#N,6.5895,70.09,-0.2668,-0.0393,0.2275,0.122011,32.386,-437.879711,-437.870472,-437.869528,-437.91475,9
88409,CC1CC1C(C=O)C=O,3.2225,77.81,-0.2477,-0.0525,0.1952,0.155768,34.737,-423.026283,-423.016258,-423.015314,-423.062916,9
88410,CC1CC1N(C=N)C=O,5.4729,78.95,-0.2388,-0.0159,0.2228,0.158258,34.076,-419.208576,-419.199083,-419.198139,-419.243459,9
88411,CC1CC1N(C=O)C=O,5.9432,74.02,-0.2485,-0.0342,0.2143,0.145809,33.175,-439.108581,-439.099267,-439.098323,-439.143156,9
88412,CC1CN1C(C=O)C=O,2.9369,74.26,-0.246,-0.0515,0.1945,0.143625,33.773,-439.0626,-439.052952,-439.052008,-439.098002,9
88413,CC1NC1C(C=O)C=O,2.6179,73.66,-0.2516,-0.045,0.2066,0.144458,33.75,-439.072699,-439.062909,-439.061965,-439.109168,9
88414,CC1OC1C(C=O)C=O,2.011,69.82,-0.258,-0.051,0.207,0.131432,33.118,-458.954743,-458.944953,-458.944009,-458.991774,9
88415,CN1CC1C(C=O)C=O,2.0983,75.15,-0.2404,-0.0586,0.1818,0.143975,33.75,-439.05605,-439.046213,-439.045269,-439.092399,9
88416,OC1CC1C(C=O)C=O,2.2002,69.18,-0.2407,-0.0549,0.1858,0.132821,32.499,-458.95127,-458.942108,-458.941164,-458.987275,9
88417,OC1CC1N(C=N)C=O,1.9365,71.93,-0.2556,-0.034,0.2215,0.136098,31.62,-455.147869,-455.139331,-455.138386,-455.181274,9
88418,OC1CC1N(C=O)C=O,7.0539,67.23,-0.2439,-0.0284,0.2155,0.122072,31.978,-475.029039,-475.019978,-475.019034,-475.063333,9
88419,CC1(CC1O)C1CC1O,2.034,78.96,-0.2417,0.0716,0.3133,0.180574,37.388,-424.184824,-424.175051,-424.174107,-424.219082,9
88420,CC1CC1(C)C1CC1O,1.8047,85.67,-0.2288,0.081,0.3098,0.203719,38.876,-388.262011,-388.25179,-388.250846,-388.29694,9
88421,CC1CC1(C)C1CN1C,1.3773,89.85,-0.2165,0.0856,0.3021,0.215763,39.019,-368.370976,-368.360665,-368.35972,-368.405737,9
88422,CC1OC1C1(C)CC1C,1.7239,85.68,-0.2514,0.0875,0.3389,0.203507,38.278,-388.266147,-388.255995,-388.255051,-388.301276,9
88423,CC1CC1(O)C1CC1O,2.8731,78.92,-0.2356,0.068,0.3036,0.180734,37.026,-424.192077,-424.182451,-424.181506,-424.226207,9
88424,CC1CC1(O)C1CN1C,1.2388,83.52,-0.2166,0.0608,0.2774,0.192197,37.636,-404.2979,-404.287947,-404.287002,-404.33255,9
88425,CC1NC1C1(O)CC1C,2.5729,83.62,-0.2214,0.0688,0.2901,0.193194,37.313,-404.313964,-404.304291,-404.303346,-404.348132,9
88426,CC1OC1C1(O)CC1C,1.5496,79.94,-0.2337,0.0865,0.3202,0.180198,36.826,-424.196372,-424.18669,-424.185746,-424.23062,9
88427,CC1CC1C1(C)CC1C,0.1349,92.93,-0.2404,0.0896,0.33,0.227792,39.774,-352.336503,-352.3262,-352.325256,-352.371502,9
88428,CC1CC1C1(C)CC1O,1.3602,85.83,-0.2376,0.081,0.3186,0.204041,38.689,-388.260462,-388.250386,-388.249442,-388.295083,9
88429,CC1CC1C1(C)CN1C,1.3401,89.71,-0.2173,0.0814,0.2987,0.215917,38.869,-368.370777,-368.360634,-368.35969,-368.405915,9
88430,CC1CC1C1(C)OC1C,1.6869,85.93,-0.2546,0.0832,0.3378,0.203448,38.42,-388.270818,-388.260657,-388.259713,-388.305545,9
88431,CC1CC1C1(O)CC1C,1.2539,86.86,-0.2376,0.0757,0.3132,0.203965,38.698,-388.264857,-388.254727,-388.253782,-388.299882,9
88432,CC1CC1C1(O)CC1O,2.2523,79.62,-0.2387,0.0716,0.3102,0.180503,37.383,-424.187363,-424.177627,-424.176683,-424.221757,9
88433,CC1CN1C1(C)CC1C,1.1852,90.69,-0.2097,0.0901,0.2998,0.215389,39.211,-368.373439,-368.36314,-368.362196,-368.408348,9
88434,CC1CN1C1(C)CC1O,3.163,82.94,-0.2181,0.0832,0.3012,0.192235,37.351,-404.299941,-404.290274,-404.28933,-404.334039,9
88435,CC1NC1(C)C1CC1O,2.6538,82.92,-0.2287,0.0713,0.3,0.192259,37.944,-404.307961,-404.297857,-404.296913,-404.343378,9
88436,CC1NC1(C)C1CN1C,0.7767,86.23,-0.2228,0.076,0.2987,0.204363,38.189,-384.413734,-384.403558,-384.402614,-384.448702,9
88437,CC1OC1C1(C)NC1C,1.9945,82.64,-0.2418,0.0764,0.3182,0.192032,37.527,-404.312487,-404.302404,-404.30146,-404.347529,9
88438,CC1NC1C1(C)CC1O,1.7899,82.44,-0.234,0.0785,0.3125,0.192563,37.926,-404.30553,-404.295464,-404.29452,-404.340438,9
88439,CC1NC1C1(C)CN1C,2.0645,86.45,-0.2184,0.0692,0.2876,0.204623,38.024,-384.415103,-384.405105,-384.404161,-384.449755,9
88440,CC1NC1C1(C)NC1C,1.8774,86.48,-0.2342,0.0739,0.3081,0.204816,38.257,-384.428229,-384.418036,-384.417091,-384.463457,9
88441,CC1NC1C1(C)OC1C,2.6972,82.57,-0.2449,0.068,0.3129,0.191903,37.614,-404.314613,-404.304472,-404.30352800000003,-404.35049,9
88442,CC1NC1C1(O)CC1O,2.246,76.23,-0.2246,0.0738,0.2984,0.169623,36.015,-440.237843,-440.228506,-440.227562,-440.27164,9
88443,CC1OC1(C)C1CC1O,2.897,78.75,-0.2289,0.0834,0.3123,0.180148,36.864,-424.198427,-424.188721,-424.187776,-424.232686,9
88444,CC1OC1(C)C1CN1C,1.839,82.94,-0.2194,0.0884,0.3078,0.191661,37.475,-404.304311,-404.294231,-404.293287,-404.338921,9
88445,CC1OC1C1(C)CC1O,2.8966,78.54,-0.2468,0.0735,0.3203,0.179748,37.166,-424.189205,-424.179252,-424.178308,-424.22417,9
88446,CC1OC1C1(C)CN1C,2.0228,82.58,-0.227,0.0836,0.3106,0.191542,37.409,-404.299104,-404.289096,-404.288152,-404.333987,9
88447,CC1OC1C1(C)OC1C,2.2326,78.7,-0.2556,0.0854,0.341,0.179062,36.913,-424.198429,-424.188379,-424.187435,-424.233715,9
88448,CC1OC1C1(O)CC1O,2.3453,72.48,-0.2373,0.0735,0.3108,0.156655,35.512,-460.119386,-460.110064,-460.109119,-460.15321,9
88449,CN1CC1(C)C1CC1O,1.293,82.59,-0.2266,0.0727,0.2993,0.191871,37.952,-404.294043,-404.283965,-404.283021,-404.328835,9
88450,CN1CC1C1(C)CC1O,2.1691,82.76,-0.2142,0.0768,0.2909,0.192347,37.691,-404.291788,-404.281876,-404.280932,-404.326128,9
88451,CN1CC1C1(C)CN1C,0.5092,86.85,-0.2174,0.0869,0.3043,0.204151,37.881,-384.401311,-384.391341,-384.390397,-384.436011,9
88452,CN1CC1C1(O)CC1O,2.6703,75.75,-0.217,0.0658,0.2828,0.16863,36.566,-440.218029,-440.208384,-440.20744,-440.252042,9
88453,OC1CC1C1(O)CC1O,3.695,72.38,-0.2186,0.0568,0.2754,0.15668,36.104,-460.109961,-460.100495,-460.099551,-460.144095,9
88454,CC1(CCC1)C1CC1O,1.3531,85.25,-0.243,0.0647,0.3078,0.205396,36.845,-388.260478,-388.251093,-388.250149,-388.294557,9
88455,CC1(CCO1)C1CC1O,3.1276,77.69,-0.226,0.069,0.2949,0.18187,34.774,-424.195525,-424.186548,-424.185604,-424.229141,9
88456,CC1(COC1)C1CC1O,3.2531,78.06,-0.2386,0.0669,0.3055,0.181623,35.018,-424.1799,-424.170643,-424.169699,-424.214359,9
88457,CC1CC1C1(C)CCC1,0.0863,92.31,-0.254,0.0821,0.3361,0.228834,38.263,-352.338218,-352.328465,-352.32752,-352.372328,9
88458,CC1CC1C1(C)CCO1,1.5709,85.34,-0.2445,0.0783,0.3228,0.205003,36.564,-388.269644,-388.26008,-388.259135,-388.303857,9
88459,CC1CC1C1(C)COC1,2.0129,84.76,-0.2421,0.0701,0.3121,0.204986,36.463,-388.257275,-388.247651,-388.246707,-388.291683,9
88460,CC1CC1C1(O)CCC1,1.4689,85.96,-0.2437,0.0682,0.3118,0.205204,37.082,-388.269309,-388.259823,-388.258879,-388.303283,9
88461,CC1CC1C1(O)COC1,0.7816,78.7,-0.2513,0.0583,0.3097,0.181384,35.231,-424.18705,-424.177723,-424.176779,-424.22128,9
88462,CC1CN1C1(C)COC1,2.0276,81.97,-0.225,0.0729,0.2979,0.192929,35.729,-404.294444,-404.285063,-404.284119,-404.32831,9
88463,CC1NC1C1(C)CCO1,2.2941,82.18,-0.2358,0.0696,0.3053,0.193565,35.792,-404.311938,-404.30246,-404.301516,-404.346172,9
88464,CC1NC1C1(O)CCC1,0.7732,82.09,-0.2415,0.0696,0.3111,0.193369,36.528,-404.310467,-404.300824,-404.29988,-404.345085,9
88465,CC1NC1C1(O)COC1,3.1882,74.94,-0.244,0.0585,0.3025,0.170722,33.62,-440.236284,-440.227422,-440.226477,-440.270055,9
88466,CC1OC1C1(C)CCC1,1.6718,85.36,-0.2564,0.0818,0.3382,0.204612,36.73,-388.268579,-388.258967,-388.258023,-388.302745,9
88467,CC1OC1C1(C)CCO1,1.7666,78.42,-0.2449,0.0769,0.3217,0.180686,35.103,-424.19613,-424.186708,-424.185764,-424.230368,9
88468,CC1OC1C1(C)COC1,3.0168,77.79,-0.2438,0.0673,0.311,0.1809,34.875,-424.18615,-424.176735,-424.17579,-424.220415,9
88469,CC1OC1C1(O)CCC1,1.6426,78.14,-0.2586,0.0692,0.3278,0.180789,35.61,-424.194649,-424.185256,-424.184312,-424.228788,9
88470,CC1OC1C1(O)COC1,2.0297,70.85,-0.2531,0.0592,0.3123,0.156788,33.848,-460.111431,-460.1021,-460.101156,-460.146299,9
88471,CN1CC1C1(C)CCC1,1.3164,88.99,-0.2158,0.0802,0.296,0.217116,37.277,-368.368873,-368.359296,-368.358352,-368.402762,9
88472,CN1CC1C1(C)CCO1,2.0319,81.98,-0.2148,0.0761,0.2909,0.193245,35.609,-404.299666,-404.290261,-404.289317,-404.333677,9
88473,CN1CC1C1(C)COC1,0.7364,81.56,-0.2258,0.0676,0.2934,0.193339,35.427,-404.287321,-404.277899,-404.276955,-404.321444,9
88474,CN1CC1C1(O)CCC1,2.3016,82.67,-0.2131,0.0652,0.2783,0.193227,36.238,-404.300321,-404.290901,-404.289957,-404.334242,9
88475,CN1CC1C1(O)COC1,1.9034,75.43,-0.2219,0.0537,0.2756,0.169422,34.355,-440.217305,-440.208067,-440.207123,-440.251462,9
88476,OC1CC1C1(O)CCC1,3.0341,78.49,-0.2213,0.0578,0.2791,0.181942,35.346,-424.195346,-424.186436,-424.185492,-424.228782,9
88477,OC1CC1C1(O)COC1,1.7051,71.29,-0.2306,0.0471,0.2778,0.15806,33.547,-460.112197,-460.103418,-460.102473,-460.145923,9
88478,CC1CC1C1(CC1)C#C,0.6727,88.99,-0.2326,0.0513,0.2839,0.180677,36.77,-349.896405,-349.886861,-349.885916,-349.930631,9
88479,CC1CC1C1(CC1)C#N,3.96,83.54,-0.2617,0.0335,0.2953,0.170622,34.508,-366.005251,-365.996097,-365.995153,-366.03932,9
88480,CC1CC1C1(CN1)C#C,1.9108,84.96,-0.2409,0.0423,0.2832,0.16952,35.71,-365.93512,-365.925775,-365.924831,-365.969136,9
88481,CC1CC1C1(CN1)C#N,4.9073,79.64,-0.268,0.0223,0.2902,0.15929,33.574,-382.04266,-382.03367,-382.032725,-382.076591,9
88482,CC1CC1C1(CO1)C#C,1.5348,81.58,-0.2569,0.0247,0.2816,0.156756,34.915,-385.820404,-385.811173,-385.810229,-385.854333,9
88483,CC1CC1C1(CO1)C#N,3.7941,76.42,-0.2839,0.0031,0.287,0.146477,32.829,-401.925733,-401.916861,-401.915917,-401.959509,9
88484,CC1CN1C1(CC1)C#C,1.4446,85.48,-0.2131,0.0481,0.2612,0.168415,36.057,-365.927425,-365.918061,-365.917117,-365.961333,9
88485,CC1CN1C1(CC1)C#N,4.3786,80.17,-0.2334,0.0296,0.263,0.158264,33.874,-382.035369,-382.026354,-382.02541,-382.06926,9
88486,CC1NC1C1(CC1)C#N,5.2092,80.51,-0.2549,0.0359,0.2908,0.159171,33.713,-382.046882,-382.037826,-382.036882,-382.080998,9
88487,CC1NC1C1(CN1)C#C,2.8619,81.7,-0.2373,0.0411,0.2783,0.158599,34.618,-381.983611,-381.974485,-381.973541,-382.017368,9
88488,CC1NC1C1(CN1)C#N,5.0349,76.4,-0.2621,0.0209,0.283,0.148303,32.507,-398.09078,-398.082017,-398.081073,-398.124375,9
88489,CC1NC1C1(CO1)C#C,2.5045,78.61,-0.2493,0.0242,0.2736,0.145459,34.032,-401.861507,-401.852432,-401.851488,-401.895415,9
88490,CC1NC1C1(CO1)C#N,3.7659,73.42,-0.2685,0.0022,0.2707,0.135097,31.997,-417.966512,-417.957769,-417.956825,-418.000299,9
88491,CC1OC1C1(CC1)C#C,2.0643,82.19,-0.241,0.0471,0.2881,0.156564,35.136,-385.822035,-385.812706,-385.811762,-385.85629,9
88492,CC1OC1C1(CC1)C#N,4.5959,76.89,-0.2701,0.0282,0.2984,0.146355,32.969,-401.930155,-401.92117,-401.920226,-401.964326,9
88493,CC1OC1C1(CN1)C#C,1.6403,77.94,-0.2477,0.0326,0.2802,0.145749,33.912,-401.865828,-401.856782,-401.855838,-401.899553,9
88494,CC1OC1C1(CN1)C#N,3.3553,72.7,-0.2758,0.0114,0.2871,0.135429,31.825,-417.971782,-417.963093,-417.962149,-418.005353,9
88495,CC1OC1C1(CO1)C#C,1.7672,74.89,-0.2651,0.0171,0.2823,0.132602,33.306,-421.744755,-421.735747,-421.734802,-421.778663,9
88496,CC1OC1C1(CO1)C#N,2.2783,69.74,-0.2868,-0.0055,0.2813,0.122212,31.298,-437.848532,-437.839856,-437.838911,-437.882301,9
88497,CN1CC1C1(CC1)C#C,1.1227,85.81,-0.2167,0.0456,0.2622,0.169022,35.73,-365.928095,-365.918744,-365.917799,-365.962036,9
88498,CN1CC1C1(CC1)C#N,3.096,80.47,-0.2328,0.0272,0.26,0.158897,33.501,-382.036284,-382.0273,-382.026355,-382.070109,9
88499,CN1CC1C1(CN1)C#C,0.6185,82.28,-0.2239,0.0318,0.2557,0.157588,34.794,-381.965369,-381.956146,-381.955201,-381.999368,9
88500,CN1CC1C1(CN1)C#N,3.652,76.99,-0.2397,0.0118,0.2514,0.14733,32.674,-398.071923,-398.063043,-398.062099,-398.105829,9
88501,CN1CC1C1(CO1)C#C,1.4852,78.32,-0.2267,0.0178,0.2446,0.145002,33.911,-401.849784,-401.840721,-401.839777,-401.883511,9
88502,CN1CC1C1(CO1)C#N,3.799,73.18,-0.2422,-0.0044,0.2379,0.134547,31.911,-417.954064,-417.945303,-417.944358,-417.987775,9
88503,OC1CC1C1(CC1)C#C,1.9286,81.99,-0.2255,0.0374,0.2629,0.157134,35.39,-385.819558,-385.810447,-385.809503,-385.853168,9
88504,OC1CC1C1(CC1)C#N,3.9844,76.45,-0.2422,0.0241,0.2663,0.146803,33.349,-401.927349,-401.918465,-401.917521,-401.961084,9
88505,OC1CC1C1(CN1)C#C,1.8697,77.98,-0.2416,0.0382,0.2799,0.146027,34.268,-401.858888,-401.849943,-401.848999,-401.892721,9
88506,OC1CC1C1(CN1)C#N,4.0793,72.71,-0.2628,0.0198,0.2826,0.135896,32.063,-417.965947,-417.957423,-417.956479,-417.999473,9
88507,OC1CC1C1(CO1)C#C,2.7262,74.42,-0.236,0.0162,0.2522,0.133378,33.42,-421.742147,-421.733427,-421.732483,-421.775521,9
88508,OC1CC1C1(CO1)C#N,4.6123,69.23,-0.2523,-0.0051,0.2472,0.12302,31.408,-437.846082,-437.837675,-437.836731,-437.879363,9
88509,CC1CC1C1(CC1)C=O,2.9036,82.93,-0.2437,-0.0199,0.2238,0.181176,35.258,-387.07655,-387.067197,-387.066253,-387.111219,9
88510,CC1CC1C1(CN1)C=O,2.936,80.0,-0.2446,-0.0265,0.2181,0.170001,34.385,-403.116361,-403.107191,-403.106246,-403.15041,9
88511,CC1CC1C1(CO1)C=O,2.1234,76.39,-0.2572,-0.0397,0.2175,0.15705,33.69,-422.998357,-422.989283,-422.988339,-423.032378,9
88512,CC1CN1C1(CC1)C=O,2.4292,80.75,-0.2229,-0.0251,0.1978,0.168789,34.694,-403.109801,-403.100517,-403.099573,-403.144036,9
88513,CC1NC1C1(CC1)C=O,3.9492,80.02,-0.2355,-0.0181,0.2174,0.169737,34.482,-403.121962,-403.11264,-403.111696,-403.15666,9
88514,CC1NC1C1(CN1)C=O,2.7055,76.04,-0.2454,-0.0227,0.2227,0.158925,33.311,-419.167423,-419.158395,-419.157451,-419.201401,9
88515,CC1NC1C1(CO1)C=O,1.5577,73.3,-0.2539,-0.0376,0.2162,0.145799,32.734,-439.044016,-439.035063,-439.034119,-439.078125,9
88516,CC1OC1C1(CC1)C=O,3.0705,76.34,-0.2471,-0.0257,0.2214,0.156929,33.733,-423.005375,-422.996175,-422.995231,-423.039805,9
88517,CC1OC1C1(CN1)C=O,1.193,72.28,-0.2527,-0.0305,0.2221,0.145948,32.682,-439.048983,-439.039986,-439.039042,-439.083065,9
88518,CC1OC1C1(CO1)C=O,3.8113,68.72,-0.2549,-0.0513,0.2036,0.132477,32.263,-458.919704,-458.910616,-458.909672,-458.954586,9
88519,CN1CC1C1(CC1)C=O,1.535,79.99,-0.2329,-0.0281,0.2048,0.16932,34.27,-403.107689,-403.098429,-403.097485,-403.142496,9
88520,CN1CC1C1(CN1)C=O,2.1209,76.66,-0.2274,-0.0325,0.1949,0.158239,33.401,-419.147267,-419.138249,-419.137304,-419.181135,9
88521,CN1CC1C1(CO1)C=O,2.9712,72.93,-0.2312,-0.0421,0.1891,0.1451,32.688,-439.031129,-439.022118,-439.021174,-439.065298,9
88522,OC1CC1C1(CC1)C=O,3.8383,76.62,-0.2412,-0.0122,0.229,0.157621,33.982,-422.999614,-422.990556,-422.989611,-423.033764,9
88523,OC1CC1C1(CN1)C=O,1.8186,72.44,-0.2437,-0.0247,0.219,0.146449,32.888,-439.043442,-439.034674,-439.033729,-439.077311,9
88524,OC1CC1C1(CO1)C=O,3.3796,68.83,-0.2411,-0.0425,0.1986,0.133546,32.212,-458.923891,-458.915231,-458.914287,-458.957622,9
88525,CC1CC1C12CC(C1)C2,0.2245,90.3,-0.2574,0.0885,0.3459,0.207021,33.875,-351.09642,-351.087918,-351.086974,-351.130023,9
88526,CC1CC1C12CC(C1)O2,1.6659,83.28,-0.2326,0.0822,0.3148,0.182527,32.849,-387.013603,-387.005345,-387.0044,-387.046434,9
88527,CC1CC1C12CN(C1)C2,2.0847,86.13,-0.2246,0.0782,0.3028,0.195513,32.994,-367.120045,-367.111654,-367.11071,-367.153675,9
88528,CC1CN1C12CC(C1)C2,1.1465,87.31,-0.2187,0.0911,0.3098,0.195028,33.1,-367.133884,-367.125594,-367.124649,-367.167095,9
88529,CC1CN1C12CN(C1)C2,2.2422,83.31,-0.2248,0.0792,0.304,0.183527,32.209,-383.158939,-383.150758,-383.149814,-383.192111,9
88530,CC1NC1C12CC(C1)O2,1.6027,79.64,-0.2304,0.07,0.3004,0.170876,32.153,-403.052636,-403.044286,-403.043342,-403.086566,9
88531,CC1OC1C12CC(C1)C2,1.6994,83.36,-0.2555,0.0936,0.3491,0.182932,32.273,-387.022694,-387.014412,-387.013467,-387.056082,9
88532,CC1OC1C12CC(C1)O2,2.2468,76.41,-0.2411,0.0779,0.319,0.158122,31.327,-422.936314,-422.928136,-422.927192,-422.970092,9
88533,CC1OC1C12CN(C1)C2,2.1249,79.18,-0.2298,0.0808,0.3106,0.17134,31.436,-403.045367,-403.037179,-403.036234,-403.078798,9
88534,CN1CC1C12CC(C1)C2,1.1842,86.95,-0.2195,0.0889,0.3083,0.195296,32.867,-367.126916,-367.118597,-367.117653,-367.160184,9
88535,CN1CC1C12CC(C1)O2,1.79,79.86,-0.2226,0.0842,0.3068,0.170759,31.878,-403.043213,-403.035119,-403.034175,-403.075804,9
88536,CN1CC1C12CN(C1)C2,1.0473,82.8,-0.2205,0.0754,0.2959,0.183753,31.994,-383.150024,-383.141812,-383.140868,-383.183363,9
88537,OC1CC1C12CC(C1)C2,1.5408,83.21,-0.2526,0.0782,0.3308,0.183366,32.612,-387.019782,-387.011605,-387.01066,-387.052933,9
88538,OC1CC1C12CC(C1)O2,2.9899,75.82,-0.2286,0.0718,0.3005,0.159321,31.06,-422.939218,-422.931553,-422.930609,-422.971385,9
88539,OC1CC1C12CN(C1)C2,3.2728,79.15,-0.221,0.0718,0.2928,0.171899,31.711,-403.043649,-403.035587,-403.034643,-403.076867,9
88540,CC1CC1C12CC1CC2,0.2905,89.93,-0.232,0.0897,0.3217,0.206363,34.912,-351.117775,-351.10888,-351.107935,-351.151572,9
88541,CC1CC1C12CC1CO2,1.4748,83.05,-0.2264,0.0808,0.3072,0.182336,33.382,-387.035826,-387.027213,-387.026269,-387.069331,9
88542,CC1CC1C12CC1OC2,1.9486,82.16,-0.2247,0.0781,0.3028,0.182332,33.335,-387.031347,-387.022735,-387.02179,-387.064879,9
88543,CC1CC1C12CCC1O2,1.7706,83.03,-0.2351,0.0794,0.3145,0.182083,33.561,-387.043423,-387.034749,-387.033805,-387.077078,9
88544,CC1CN1C12CC1CC2,1.0342,86.94,-0.2047,0.0955,0.3002,0.194226,34.189,-367.150825,-367.142108,-367.141164,-367.184372,9
88545,CC1CN1C12CC1OC2,2.5704,79.23,-0.2139,0.0795,0.2934,0.170047,32.698,-403.063062,-403.054564,-403.05362,-403.096619,9
88546,CC1NC1C12CC1CO2,1.423,79.81,-0.2267,0.0741,0.3008,0.171031,32.529,-403.078655,-403.070167,-403.069223,-403.112059,9
88547,CC1NC1C12CCC1N2,0.3247,83.37,-0.2345,0.0756,0.3102,0.183837,33.167,-383.205452,-383.196877,-383.195932,-383.238893,9
88548,CC1NC1C12CCC1O2,1.5568,79.81,-0.2376,0.0702,0.3078,0.17078,32.703,-403.086597,-403.078054,-403.07711,-403.120095,9
88549,CC1NC1C12CN1CC2,2.2396,82.74,-0.2286,0.0718,0.3004,0.183618,33.064,-383.199093,-383.190531,-383.189587,-383.232661,9
88550,CC1OC1C12CC1CC2,1.6111,83.1,-0.242,0.0847,0.3267,0.182259,33.324,-387.045801,-387.037134,-387.03619,-387.079301,9
88551,CC1OC1C12CC1CO2,0.4602,76.04,-0.2349,0.0607,0.2957,0.158094,31.842,-422.960961,-422.952526,-422.951582,-422.994436,9
88552,CC1OC1C12CC1OC2,2.0301,75.47,-0.2334,0.0698,0.3032,0.158109,31.776,-422.95839,-422.94997,-422.949025,-422.991804,9
88553,CC1OC1C12CCC1N2,1.6589,79.68,-0.249,0.0757,0.3247,0.17103,32.439,-403.088898,-403.080416,-403.079472,-403.122222,9
88554,CC1OC1C12CCC1O2,0.4692,76.15,-0.2478,0.0678,0.3156,0.157887,31.998,-422.969432,-422.960953,-422.960009,-423.002912,9
88555,CC1OC1C12CN1CC2,1.9345,78.94,-0.2374,0.0782,0.3155,0.170803,32.33,-403.08284,-403.074379,-403.073435,-403.11631,9
88556,CN1CC1C12CC1CC2,1.2082,86.61,-0.2179,0.0895,0.3074,0.194742,33.867,-367.148737,-367.14003,-367.139086,-367.182276,9
88557,CN1CC1C12CC1CO2,2.3852,79.82,-0.2256,0.0678,0.2934,0.170594,32.362,-403.065612,-403.057164,-403.05622,-403.098965,9
88558,CN1CC1C12CC1OC2,1.401,78.99,-0.2213,0.0715,0.2929,0.170649,32.305,-403.061975,-403.053543,-403.052598,-403.095298,9
88559,CN1CC1C12CCC1N2,2.0794,83.58,-0.2131,0.0799,0.293,0.183462,32.97,-383.191615,-383.183123,-383.182179,-383.224807,9
88560,CN1CC1C12CCC1O2,1.3673,79.88,-0.2183,0.0728,0.2911,0.170426,32.51,-403.073829,-403.065376,-403.064432,-403.106966,9
88561,OC1CC1C12CC1CC2,1.3647,82.78,-0.2296,0.0712,0.3008,0.182837,33.581,-387.039765,-387.031205,-387.03026,-387.073346,9
88562,OC1CC1C12CC1CO2,2.4076,75.45,-0.2352,0.0663,0.3015,0.159067,31.771,-422.95958,-422.951459,-422.950514,-422.992524,9
88563,OC1CC1C12CC1OC2,1.3452,74.88,-0.2285,0.0687,0.2971,0.158388,32.343,-422.951825,-422.943335,-422.942391,-422.985615,9
88564,OC1CC1C12CCC1N2,2.1548,79.52,-0.2363,0.077,0.3134,0.171536,32.712,-403.083877,-403.075535,-403.074591,-403.116982,9
88565,OC1CC1C12CCC1O2,3.0353,75.96,-0.234,0.0736,0.3076,0.158392,32.293,-422.96545,-422.95711,-422.956165,-422.998677,9
88566,OC1CC1C12CN1CC2,1.1467,78.87,-0.2333,0.0656,0.2989,0.170932,32.986,-403.076583,-403.067974,-403.06703,-403.110373,9
88567,CC1CC1C1=CCCC1,0.1599,92.28,-0.2224,0.0297,0.2521,0.206891,34.91,-351.163503,-351.154384,-351.153439,-351.197933,9
88568,CC1CC1C1=CCOC1,1.9742,86.88,-0.2175,0.02,0.2375,0.182667,33.425,-387.080985,-387.07193,-387.070986,-387.115748,9
88569,CC1CC1C1=NCCO1,0.9344,81.51,-0.2334,0.0255,0.259,0.172212,32.061,-403.162513,-403.153791,-403.152846,-403.196716,9
88570,CC1CN1C1=NCCO1,1.7445,78.39,-0.2195,0.0469,0.2664,0.160314,31.177,-419.20141,-419.19276,-419.191816,-419.235682,9
88571,CC1NC1C1=CCCC1,1.305,89.96,-0.2165,0.026,0.2425,0.195602,34.122,-367.207394,-367.198381,-367.197437,-367.24166,9
88572,CC1NC1C1=CCOC1,3.0913,83.17,-0.2192,0.015,0.2341,0.171325,32.556,-403.124531,-403.115627,-403.114683,-403.159034,9
88573,CC1NC1C1=NCCO1,2.0532,78.21,-0.2369,0.0187,0.2556,0.160591,31.301,-419.199557,-419.190912,-419.189967,-419.233954,9
88574,CC1OC1C1=CCCC1,1.6043,86.03,-0.2249,0.0159,0.2408,0.182709,33.408,-387.090968,-387.082018,-387.081073,-387.12532,9
88575,CC1OC1C1=CCOC1,2.5897,79.34,-0.2271,0.0047,0.2319,0.15844,31.839,-423.007245,-422.998413,-422.997468,-423.041821,9
88576,CC1OC1C1=NCCN1,2.1288,77.01,-0.2116,0.0223,0.234,0.160074,31.928,-419.203312,-419.194611,-419.193667,-419.237354,9
88577,CC1OC1C1=NCCO1,2.6487,74.27,-0.245,0.0066,0.2516,0.147808,30.535,-439.08215,-439.073632,-439.072688,-439.116287,9
88578,CN1CC1C1=CCCC1,1.3232,88.79,-0.2163,0.0215,0.2378,0.195203,33.849,-367.193434,-367.184498,-367.183554,-367.227793,9
88579,CN1CC1C1=CCOC1,0.8306,81.79,-0.2255,0.0109,0.2364,0.170919,32.277,-403.110048,-403.101231,-403.100287,-403.144734,9
88580,CN1CC1C1=NCCO1,2.4842,79.12,-0.2281,0.0126,0.2407,0.16041,31.146,-419.19056,-419.182001,-419.181057,-419.22447,9
88581,OC1CC1C1=CCCC1,1.9523,85.02,-0.2311,0.0128,0.244,0.183211,33.637,-387.086686,-387.077888,-387.076944,-387.120973,9
88582,OC1CC1C1=CCOC1,1.1188,78.76,-0.2248,0.0117,0.2365,0.158773,32.227,-423.005942,-422.997084,-422.99614,-423.04058,9
88583,OC1CC1C1=NCCO1,2.6825,74.58,-0.2359,0.0144,0.2503,0.148972,30.071,-439.090042,-439.081992,-439.081048,-439.123431,9
88584,CC1C(C)C1C1CC1O,1.4237,86.59,-0.2325,0.0767,0.3092,0.204433,38.275,-388.260288,-388.250064,-388.24912,-388.295797,9
88585,CC1C(C)C1C1CN1C,1.324,90.6,-0.2148,0.0787,0.2935,0.216093,38.66,-368.369085,-368.358639,-368.357695,-368.404761,9
88586,CC1C(C)N1C1CC1O,3.2405,83.59,-0.2181,0.0775,0.2956,0.192558,37.085,-404.299445,-404.289631,-404.288687,-404.334295,9
88587,CC1C(C2CC2O)N1C,2.1691,83.64,-0.2053,0.0756,0.2809,0.192252,37.591,-404.292421,-404.282205,-404.281261,-404.32833,9
88588,CC1C(C2CN2C)N1C,0.2716,87.52,-0.2058,0.0814,0.2872,0.204138,37.854,-384.400548,-384.390205,-384.389261,-384.436289,9
88589,CC1C(O)C1C1CC1O,1.335,79.58,-0.2351,0.0756,0.3107,0.180767,36.997,-424.184444,-424.174512,-424.173567,-424.219664,9
88590,CC1C(O)C1C1CN1C,2.514,83.81,-0.2129,0.0693,0.2822,0.192707,37.207,-404.292323,-404.282281,-404.281337,-404.327976,9
88591,CC1CC1C1C(C)C1C,0.1016,93.82,-0.2354,0.0837,0.3191,0.227792,39.687,-352.337056,-352.32641,-352.325466,-352.373239,9
88592,CC1CC1C1C(C)C1O,1.2041,86.42,-0.2319,0.0764,0.3083,0.20436,38.258,-388.261989,-388.251737,-388.250793,-388.297542,9
88593,CC1CC1C1C(C)N1C,1.4251,90.77,-0.2066,0.0794,0.2861,0.216013,38.805,-368.369696,-368.359221,-368.358277,-368.405606,9
88594,CC1CC1C1C(O)C1O,2.208,78.56,-0.2339,0.0577,0.2916,0.181347,36.324,-424.186542,-424.176957,-424.176013,-424.221178,9
88595,CC1CC1N1C(C)C1C,1.2966,91.07,-0.213,0.082,0.295,0.215661,38.918,-368.375212,-368.364753,-368.363809,-368.410856,9
88596,CC1C(C)C1N1CC1C,1.1479,90.92,-0.2199,0.084,0.3039,0.215873,38.712,-368.374746,-368.364341,-368.363396,-368.410206,9
88597,CC1C(O)C1N1CC1C,2.9401,83.66,-0.2209,0.0828,0.3037,0.192797,36.869,-404.299358,-404.289523,-404.288579,-404.334345,9
88598,CC1CN1C1C(O)C1O,2.8214,76.18,-0.228,0.0775,0.3055,0.169829,34.697,-440.222932,-440.213855,-440.212911,-440.257047,9
88599,CC1NC1C1C(C)N1C,2.572,87.23,-0.2102,0.0693,0.2796,0.204492,38.026,-384.412532,-384.40213,-384.401186,-384.448845,9
88600,CC1NC1C1C(O)C1O,2.0559,75.21,-0.233,0.051,0.2839,0.169831,35.64,-440.229677,-440.220103,-440.219159,-440.264717,9
88601,CC1OC1C1C(C)C1C,1.8976,86.98,-0.2461,0.0801,0.3263,0.203744,38.11,-388.265005,-388.254582,-388.253637,-388.30119,9
88602,CC1OC1C1C(C)C1O,2.7507,78.53,-0.2319,0.0761,0.308,0.181164,35.824,-424.193321,-424.183769,-424.182824,-424.227591,9
88603,CC1OC1C1C(C)N1C,1.3528,82.76,-0.214,0.0829,0.2968,0.191941,37.044,-404.294772,-404.284682,-404.283738,-404.330151,9
88604,CC1OC1C1C(O)C1O,2.8316,71.2,-0.2336,0.0451,0.2787,0.156969,34.934,-460.110252,-460.100813,-460.099869,-460.144791,9
88605,CN1CC1C1C(O)C1O,1.5757,74.78,-0.2234,0.0546,0.278,0.169801,35.318,-440.21539,-440.205963,-440.205019,-440.249884,9
88606,OC1CC1C1C(O)C1O,0.4898,71.75,-0.2219,0.0592,0.2811,0.157409,35.375,-460.105979,-460.096468,-460.095524,-460.141513,9
88607,CC1CC1C1C2CC1C2,0.208,89.82,-0.2605,0.0892,0.3496,0.207096,33.515,-351.089177,-351.080771,-351.079827,-351.122484,9
88608,CC1CC1C1C2CC1O2,2.1142,82.03,-0.2313,0.0788,0.3101,0.182349,32.575,-387.000858,-386.992502,-386.991557,-387.034362,9
88609,CC1CN1C1C2CC1C2,1.1816,87.93,-0.2228,0.0938,0.3165,0.195267,32.632,-367.12941,-367.121165,-367.120221,-367.162535,9
88610,CC1CN1C1C2CC1O2,2.155,80.19,-0.2277,0.087,0.3146,0.170557,31.676,-403.0407,-403.032527,-403.031583,-403.073892,9
88611,CC1NC1C1C2CN1C2,2.4467,83.89,-0.2223,0.0704,0.2927,0.184584,31.681,-383.157345,-383.149336,-383.148392,-383.190141,9
88612,CC1OC1C1C2CC1C2,1.6191,82.95,-0.2581,0.092,0.3501,0.183054,31.886,-387.017192,-387.009003,-387.008059,-387.050432,9
88613,CC1OC1C1C2CC1O2,1.9093,75.24,-0.2369,0.0834,0.3204,0.158321,30.932,-422.928526,-422.920405,-422.919461,-422.961985,9
88614,CC1OC1C1C2CN1C2,1.9293,80.09,-0.2299,0.0843,0.3143,0.171786,30.93,-403.042165,-403.034254,-403.03331,-403.074908,9
88615,CN1CC1C1C2CC1C2,1.2275,86.47,-0.2213,0.089,0.3103,0.19551,32.429,-367.120632,-367.112465,-367.111521,-367.15356,9
88616,CN1CC1C1C2CC1O2,1.3268,78.79,-0.2245,0.0761,0.3006,0.170726,31.487,-403.031792,-403.02368,-403.022736,-403.064859,9
88617,OC1CC1C1C2CC1C2,1.3659,82.33,-0.2362,0.0667,0.3029,0.183029,32.563,-387.009551,-387.001112,-387.000168,-387.044031,9
88618,OC1CC1C1C2CC1O2,3.1687,76.28,-0.2299,0.0763,0.3062,0.159011,31.255,-422.925034,-422.917025,-422.916081,-422.958259,9
88619,CC1CC1C1C2CCC12,0.1915,90.11,-0.2409,0.0897,0.3306,0.206706,34.517,-351.111916,-351.103085,-351.102141,-351.146014,9
88620,CC1CC1C1C2COC12,1.6128,82.54,-0.229,0.0804,0.3094,0.182609,32.886,-387.027728,-387.019175,-387.018231,-387.06154,9
88621,CC1CN1C1C2CCC12,1.1928,87.2,-0.2233,0.0882,0.3115,0.194643,33.627,-367.149864,-367.141196,-367.140251,-367.183567,9
88622,CC1CN1C1C2COC12,1.4929,79.1,-0.2082,0.0746,0.2828,0.170635,32.018,-403.060211,-403.051895,-403.050951,-403.093608,9
88623,CC1NC1C1C2CCN12,2.7707,82.47,-0.223,0.0651,0.2881,0.183848,32.663,-383.190669,-383.182185,-383.181241,-383.224587,9
88624,CC1OC1C1C2CCC12,1.9421,83.14,-0.2467,0.0848,0.3315,0.182584,32.961,-387.039275,-387.030629,-387.029685,-387.073627,9
88625,CC1OC1C1C2CCN12,1.4343,78.31,-0.2264,0.0842,0.3105,0.17102,31.99,-403.07487,-403.066449,-403.065505,-403.108603,9
88626,CC1OC1C1C2COC12,2.9502,75.5,-0.2395,0.0736,0.3131,0.15845,31.357,-422.954397,-422.946045,-422.945101,-422.988175,9
88627,CN1CC1C1C2CCC12,1.4447,85.76,-0.2178,0.0842,0.302,0.194972,33.419,-367.142124,-367.133554,-367.13261,-367.175683,9
88628,CN1CC1C1C2COC12,2.3469,79.24,-0.2177,0.0748,0.2925,0.170965,31.834,-403.059009,-403.050665,-403.049721,-403.092542,9
88629,OC1CC1C1C2CCC12,1.192,83.13,-0.2407,0.0821,0.3228,0.183165,33.196,-387.034752,-387.02628,-387.025335,-387.068462,9
88630,OC1CC1C1C2CCN12,2.2191,79.28,-0.2184,0.0759,0.2943,0.171606,32.318,-403.072907,-403.06458,-403.063636,-403.106355,9
88631,OC1CC1C1C2COC12,1.663,75.43,-0.2304,0.0756,0.306,0.1591,31.551,-422.950543,-422.942326,-422.941382,-422.984098,9
88632,OC1CC1N1C2CCC12,3.0471,79.84,-0.2255,0.0835,0.309,0.171379,31.954,-403.07439,-403.066331,-403.065386,-403.10739,9
88633,CC1CC1C1CC(=N)O1,2.6855,80.99,-0.2622,0.0285,0.2908,0.171017,33.164,-403.140649,-403.131874,-403.13093,-403.174591,9
88634,CC1CC1C1CC(=O)C1,3.0525,83.96,-0.2371,-0.0155,0.2216,0.181112,34.712,-387.089906,-387.080672,-387.079728,-387.124693,9
88635,CC1CC1C1CC(=O)N1,3.8345,80.23,-0.2458,0.0321,0.2779,0.171051,33.617,-403.160195,-403.151274,-403.150329,-403.194344,9
88636,CC1CC1C1CC(=O)O1,3.9424,75.96,-0.2726,0.0106,0.2833,0.15904,32.128,-423.045672,-423.037085,-423.036141,-423.07945,9
88637,CC1CC1N1CC(=O)C1,2.6547,80.79,-0.2139,-0.0226,0.1913,0.16948,33.676,-403.116509,-403.107521,-403.106576,-403.150723,9
88638,CC1CN1C1CC(=O)C1,3.6458,81.07,-0.2351,-0.0156,0.2196,0.169054,33.878,-403.126163,-403.117109,-403.116165,-403.160668,9
88639,CC1NC1C1CC(=N)O1,3.7188,76.61,-0.2563,0.0329,0.2892,0.159915,32.218,-419.178901,-419.170343,-419.169399,-419.212656,9
88640,CC1NC1C1CC(=O)N1,3.9801,77.5,-0.2446,0.0383,0.2829,0.159471,33.026,-419.206315,-419.197359,-419.196414,-419.240893,9
88641,CC1NC1C1CC(=O)O1,4.5953,71.57,-0.2658,0.0152,0.2811,0.147875,31.21,-439.084082,-439.075689,-439.074745,-439.117746,9
88642,CC1OC1C1CC(=N)O1,3.4134,74.07,-0.2645,0.0263,0.2908,0.146772,31.571,-439.065014,-439.056458,-439.055514,-439.098874,9
88643,CC1OC1C1CC(=O)C1,2.7671,77.11,-0.2453,-0.0221,0.2232,0.156882,33.165,-423.017006,-423.007938,-423.006994,-423.051972,9
88644,CC1OC1C1CC(=O)N1,3.6752,73.91,-0.2522,0.033,0.2852,0.14659,32.328,-439.089033,-439.080155,-439.079211,-439.123594,9
88645,CC1OC1C1CC(=O)O1,4.3153,69.07,-0.2749,0.0081,0.283,0.13477,30.547,-458.969965,-458.961578,-458.960634,-459.003723,9
88646,CN1CC1C1CC(=N)O1,2.6345,78.82,-0.2367,0.027,0.2637,0.158977,32.351,-419.170014,-419.161284,-419.16034,-419.204169,9
88647,CN1CC1C1CC(=O)C1,2.3729,80.91,-0.2293,-0.0203,0.209,0.169302,33.71,-403.121041,-403.111963,-403.111019,-403.155665,9
88648,CN1CC1C1CC(=O)N1,3.6807,77.76,-0.2324,0.035,0.2674,0.158888,32.928,-419.192706,-419.183761,-419.182817,-419.227181,9
88649,CN1CC1C1CC(=O)O1,3.8397,73.53,-0.2417,0.0089,0.2505,0.146954,31.337,-439.074839,-439.066284,-439.065339,-439.108856,9
88650,OC1CC1C1CC(=N)O1,2.3664,73.34,-0.2401,0.0169,0.2569,0.14765,31.621,-439.063606,-439.055363,-439.054419,-439.096896,9
88651,OC1CC1C1CC(=O)C1,4.2484,76.87,-0.2348,-0.0132,0.2216,0.157541,33.419,-423.012837,-423.003929,-423.002985,-423.047337,9
88652,OC1CC1C1CC(=O)N1,4.4853,72.72,-0.2419,0.0427,0.2846,0.147557,32.225,-439.086131,-439.077617,-439.076673,-439.119791,9
88653,OC1CC1C1CC(=O)O1,3.985,68.39,-0.2435,-0.0014,0.2421,0.13563,30.625,-458.968385,-458.960309,-458.959364,-459.001527,9
88654,OC1CC1N1CC(=O)C1,3.8416,73.54,-0.2137,-0.0181,0.1956,0.145823,32.431,-439.039759,-439.031113,-439.030169,-439.073502,9
88655,CC1CC(C1)C1CC1O,1.3481,86.78,-0.2493,0.081,0.3303,0.205385,36.618,-388.264212,-388.254644,-388.2537,-388.298914,9
88656,CC1CC(C1)C1CN1C,1.2753,90.59,-0.219,0.082,0.301,0.217166,36.898,-368.372977,-368.363215,-368.362271,-368.408053,9
88657,CC1CC(O1)C1CC1O,2.4917,80.05,-0.2351,0.0795,0.3146,0.181391,35.064,-424.192606,-424.183198,-424.182254,-424.227599,9
88658,CC1CC(O1)C1CN1C,2.278,84.0,-0.2238,0.0815,0.3053,0.193267,35.299,-404.301593,-404.292038,-404.291094,-404.336767,9
88659,CC1CC1C1CC(C)C1,0.1129,94.36,-0.2561,0.0862,0.3423,0.228775,38.018,-352.34319,-352.333243,-352.332299,-352.378393,9
88660,CC1CC1C1CC(C)O1,1.571,86.39,-0.244,0.0853,0.3294,0.205114,36.227,-388.271612,-388.262014,-388.26107,-388.30647,9
88661,CC1CC1C1CC(O)C1,1.283,86.96,-0.2493,0.0768,0.3261,0.205256,36.838,-388.267604,-388.257916,-388.256972,-388.30259,9
88662,CC1CN1C1CC(C)C1,1.1737,91.32,-0.2188,0.0827,0.3015,0.216767,37.176,-368.379516,-368.369735,-368.368791,-368.414569,9
88663,CC1CN1C1CC(O)C1,3.1419,83.46,-0.2329,0.0814,0.3143,0.194093,35.136,-404.304932,-404.295872,-404.294928,-404.338777,9
88664,CC1NC1C1CC(C)O1,2.1403,82.93,-0.2412,0.0723,0.3135,0.194112,35.193,-404.313692,-404.30437,-404.303426,-404.348065,9
88665,CC1OC1C1CC(C)C1,1.8388,87.29,-0.2544,0.0827,0.3372,0.204589,36.476,-388.270799,-388.261019,-388.260074,-388.306178,9
88666,CC1OC1C1CC(C)O1,1.4807,79.04,-0.2478,0.0814,0.3292,0.181334,34.439,-424.198124,-424.188908,-424.187964,-424.232367,9
88667,CC1OC1C1CC(O)C1,1.3769,79.98,-0.2559,0.073,0.3289,0.181114,35.271,-424.195216,-424.185713,-424.184769,-424.230283,9
88668,CN1CC1C1CC(O)C1,0.7891,83.46,-0.223,0.0766,0.2997,0.193601,35.751,-404.299647,-404.290191,-404.289247,-404.334375,9
88669,OC1CC1C1CC(O)C1,2.8001,79.54,-0.2488,0.0771,0.3259,0.181717,35.535,-424.191062,-424.181727,-424.180783,-424.225711,9
88670,OC1CC1N1CC(O)C1,2.8292,76.21,-0.2046,0.0708,0.2754,0.17018,34.354,-440.220114,-440.211092,-440.210148,-440.254139,9
88671,CC1(C)CC1C1CC1O,1.4156,87.22,-0.2372,0.08,0.3173,0.203803,38.689,-388.264383,-388.254234,-388.25329,-388.299476,9
88672,CC1(C)CN1C1CC1O,3.0486,83.73,-0.222,0.0782,0.3002,0.191962,37.483,-404.30484,-404.29505,-404.294106,-404.339377,9
88673,CC1(C)NC1C1CC1O,2.111,83.77,-0.2295,0.0793,0.3088,0.19247,37.874,-404.310097,-404.300071,-404.299127,-404.345167,9
88674,CC1(C)OC1C1CC1O,3.0197,80.14,-0.2476,0.0755,0.3232,0.179569,37.276,-424.195523,-424.185514,-424.18457,-424.230659,9
88675,CC1(O)CC1C1CC1O,1.3786,80.12,-0.2406,0.0779,0.3185,0.180018,37.587,-424.189174,-424.179289,-424.178344,-424.224092,9
88676,CC1CC1C1CC1(C)C,0.0524,94.59,-0.2367,0.0884,0.325,0.227288,40.018,-352.341684,-352.331149,-352.330205,-352.377438,9
88677,CC1CC1C1CC1(C)O,1.2817,87.41,-0.2409,0.0781,0.319,0.203524,38.919,-388.266679,-388.256421,-388.255476,-388.30212,9
88678,CC1CC1C1OC1(C)C,1.6979,87.53,-0.2488,0.0871,0.3358,0.203134,38.581,-388.273531,-388.263159,-388.262215,-388.309203,9
88679,CC1CC1N1CC1(C)C,1.1172,91.46,-0.2202,0.086,0.3062,0.215201,39.22,-368.380773,-368.370414,-368.369469,-368.415996,9
88680,CC1CN1C1CC1(C)C,1.1596,91.75,-0.2203,0.09,0.3104,0.215263,39.141,-368.378864,-368.368526,-368.367582,-368.413979,9
88681,CC1CN1C1CC1(C)O,0.7912,84.44,-0.2219,0.0832,0.3051,0.19145,38.087,-404.30366,-404.293565,-404.292621,-404.338604,9
88682,CC1NC1C1NC1(C)C,0.1045,87.73,-0.2311,0.0762,0.3073,0.204666,38.348,-384.430546,-384.420261,-384.419317,-384.466395,9
88683,CC1NC1C1OC1(C)C,1.6504,84.12,-0.246,0.0729,0.3189,0.191779,37.755,-404.316029,-404.305761,-404.304817,-404.35174,9
88684,CC1OC1C1CC1(C)C,1.6865,87.71,-0.2491,0.0868,0.3359,0.20329,38.381,-388.270211,-388.259925,-388.258981,-388.305799,9
88685,CC1OC1C1CC1(C)O,2.4817,80.5,-0.252,0.0748,0.3269,0.179512,37.253,-424.194447,-424.184455,-424.183511,-424.229748,9
88686,CC1OC1C1NC1(C)C,1.7241,84.16,-0.2427,0.0726,0.3153,0.191871,37.613,-404.314317,-404.304123,-404.303179,-404.34993,9
88687,CC1OC1C1OC1(C)C,0.212,80.57,-0.2581,0.0742,0.3324,0.17887,37.042,-424.199053,-424.188852,-424.187907,-424.234948,9
88688,CN1CC1C1CC1(C)C,1.3457,91.41,-0.215,0.0855,0.3005,0.215642,38.976,-368.373507,-368.363177,-368.362233,-368.408933,9
88689,CN1CC1C1CC1(C)O,1.5391,84.31,-0.2176,0.0749,0.2924,0.191843,37.875,-404.298346,-404.288299,-404.287355,-404.33341,9
88690,CN1CC1C1NC1(C)C,2.5343,87.98,-0.217,0.0727,0.2897,0.204213,38.186,-384.418104,-384.407885,-384.40694,-384.453567,9
88691,CN1CC1C1OC1(C)C,2.3087,84.42,-0.2261,0.0852,0.3113,0.191375,37.561,-404.303957,-404.293757,-404.292813,-404.339448,9
88692,CC1CC1C1CC1C#C,0.8864,90.28,-0.2365,0.05,0.2866,0.180938,36.381,-349.897902,-349.888315,-349.887371,-349.932799,9
88693,CC1CC1C1CC1C#N,4.2692,84.83,-0.2646,0.0317,0.2963,0.170707,34.211,-366.006645,-365.997415,-365.99647,-366.041507,9
88694,CC1CC1C1NC1C#C,1.6137,86.89,-0.2397,0.0383,0.278,0.169603,35.433,-365.936879,-365.927468,-365.926524,-365.971652,9
88695,CC1CC1C1NC1C#N,4.8229,81.53,-0.2653,0.0176,0.2829,0.159259,33.364,-382.043865,-382.034795,-382.033851,-382.078589,9
88696,CC1CC1C1OC1C#C,1.7719,83.2,-0.2526,0.022,0.2746,0.156872,34.629,-385.820185,-385.810871,-385.809927,-385.85488,9
88697,CC1CC1C1OC1C#N,3.953,77.92,-0.2799,-0.0009,0.2791,0.146496,32.604,-401.925018,-401.916054,-401.91511,-401.95952,9
88698,CC1CC1N1CC1C#C,0.8031,87.42,-0.2291,0.0345,0.2636,0.168968,35.405,-365.932122,-365.922754,-365.92181,-365.966522,9
88699,CC1CC1N1CC1C#N,3.1737,82.04,-0.2544,0.0132,0.2677,0.158731,33.273,-382.038726,-382.029731,-382.028787,-382.07292,9
88700,CC1CN1C1CC1C#C,0.5759,86.54,-0.2079,0.0424,0.2503,0.169138,35.547,-365.927411,-365.918126,-365.917181,-365.96128,9
88701,CC1CN1C1CC1C#N,3.1836,81.07,-0.2266,0.0243,0.2509,0.158866,33.399,-382.036369,-382.027405,-382.026461,-382.07028,9
88702,CC1NC1C1CC1C#N,3.804,81.44,-0.2529,0.029,0.2819,0.159434,33.338,-382.050333,-382.041254,-382.04031,-382.084997,9
88703,CC1NC1C1NC1C#C,0.5059,83.36,-0.2381,0.0357,0.2738,0.158272,34.6,-381.980419,-381.971102,-381.970158,-382.015321,9
88704,CC1NC1C1NC1C#N,4.0227,77.98,-0.2558,0.0149,0.2707,0.147927,32.527,-398.087197,-398.078236,-398.077292,-398.121934,9
88705,CC1NC1C1OC1C#C,1.6685,79.68,-0.2496,0.0188,0.2684,0.145576,33.775,-401.862666,-401.853491,-401.852546,-401.897257,9
88706,CC1NC1C1OC1C#N,3.0195,74.39,-0.2656,-0.0042,0.2614,0.135166,31.756,-417.96726,-417.958416,-417.957472,-418.001761,9
88707,CC1OC1C1CC1C#C,2.2072,83.33,-0.2453,0.0434,0.2887,0.156815,34.78,-385.825119,-385.81575,-385.814805,-385.859855,9
88708,CC1OC1C1CC1C#N,5.1411,77.9,-0.2703,0.0238,0.2942,0.146547,32.634,-401.932515,-401.9235,-401.922555,-401.967166,9
88709,CC1OC1C1NC1C#C,1.917,79.8,-0.2504,0.0321,0.2825,0.145423,33.865,-401.862976,-401.853753,-401.852809,-401.897746,9
88710,CC1OC1C1NC1C#N,5.3166,74.46,-0.2756,0.0105,0.2861,0.135036,31.821,-417.96861,-417.959725,-417.95878,-418.003274,9
88711,CC1OC1C1OC1C#C,0.2842,76.12,-0.2631,0.0142,0.2774,0.132689,33.051,-421.744623,-421.735524,-421.73458,-421.77924,9
88712,CC1OC1C1OC1C#N,3.7636,70.86,-0.2827,-0.0095,0.2732,0.122273,31.044,-437.848015,-437.839252,-437.838308,-437.882498,9
88713,CN1CC1C1CC1C#C,1.5034,87.15,-0.2197,0.045,0.2646,0.169279,35.316,-365.929186,-365.919802,-365.918858,-365.963729,9
88714,CN1CC1C1CC1C#N,3.7829,80.24,-0.2329,0.0235,0.2565,0.159206,33.009,-382.03408,-382.025164,-382.02422,-382.068556,9
88715,CN1CC1C1NC1C#C,2.3644,82.38,-0.215,0.03,0.245,0.157953,34.354,-381.963041,-381.953869,-381.952925,-381.99715,9
88716,CN1CC1C1NC1C#N,5.2344,77.17,-0.2253,0.0089,0.2342,0.14769,32.265,-398.069115,-398.060327,-398.059383,-398.102958,9
88717,CN1CC1C1OC1C#C,1.286,78.44,-0.2224,0.014,0.2364,0.145179,33.529,-401.845711,-401.836662,-401.835718,-401.879751,9
88718,CN1CC1C1OC1C#N,3.8354,73.38,-0.2339,-0.0098,0.224,0.134812,31.507,-417.949547,-417.94086,-417.939916,-417.983345,9
88719,OC1CC1C1CC1C#C,1.5415,82.88,-0.2356,0.053,0.2886,0.15741,35.066,-385.82057,-385.811334,-385.81039,-385.855078,9
88720,OC1CC1C1CC1C#N,4.0992,77.49,-0.2632,0.0343,0.2976,0.147269,32.838,-401.929566,-401.920726,-401.919782,-401.963868,9
88721,OC1CC1C1NC1C#C,2.3152,79.4,-0.2389,0.0401,0.279,0.146094,34.113,-401.859846,-401.850786,-401.849842,-401.894217,9
88722,OC1CC1C1NC1C#N,4.8382,74.11,-0.2659,0.0192,0.2851,0.135806,32.006,-417.96711,-417.958416,-417.957471,-418.00132,9
88723,OC1CC1C1OC1C#C,3.147,75.68,-0.2524,0.0237,0.2761,0.133319,33.324,-421.742144,-421.733195,-421.732251,-421.776342,9
88724,OC1CC1C1OC1C#N,4.5452,70.48,-0.2768,0.0008,0.2777,0.122944,31.28,-437.847293,-437.838693,-437.837749,-437.881351,9
88725,OC1CC1N1CC1C#C,2.3979,79.65,-0.2283,0.0251,0.2533,0.14559,33.815,-401.854639,-401.84575,-401.844806,-401.888611,9
88726,OC1CC1N1CC1C#N,2.3217,74.42,-0.2432,0.0034,0.2465,0.135221,31.816,-417.960099,-417.951533,-417.950588,-417.993937,9
88727,CC1CC1C1CC1C=O,3.4989,85.62,-0.241,-0.0137,0.2273,0.181147,35.136,-387.077242,-387.067735,-387.066791,-387.112444,9
88728,CC1CC1C1CN1C=O,3.9166,81.98,-0.2471,0.006,0.2531,0.169997,33.881,-403.129785,-403.120489,-403.119545,-403.164636,9
88729,CC1CC1C1NC1C=O,3.4026,81.88,-0.2441,-0.0237,0.2203,0.169704,34.32,-403.117289,-403.107919,-403.106975,-403.152496,9
88730,CC1CC1C1OC1C=O,3.0812,78.4,-0.257,-0.0411,0.2158,0.156975,33.37,-422.99744,-422.988217,-422.987273,-423.032192,9
88731,CC1CC1N1CC1C=O,2.8581,83.19,-0.2375,-0.0282,0.2093,0.169082,34.225,-403.1104,-403.101104,-403.10016,-403.145123,9
88732,CC1CN1C1CC1C=O,4.3147,82.42,-0.2307,-0.0097,0.221,0.169118,34.262,-403.113937,-403.104589,-403.103645,-403.14882,9
88733,CC1NC1C1CN1C=O,4.9115,77.42,-0.2397,0.0223,0.262,0.158896,32.827,-419.170527,-419.161548,-419.160604,-419.204715,9
88734,CC1NC1C1NC1C=O,3.3071,78.5,-0.2473,-0.0266,0.2207,0.158321,33.501,-419.160139,-419.15086,-419.149916,-419.195481,9
88735,CC1NC1C1OC1C=O,1.8383,74.8,-0.2565,-0.0447,0.2118,0.145734,32.51,-439.040054,-439.030971,-439.030026,-439.074713,9
88736,CC1OC1C1CC1C=O,2.7937,77.26,-0.2521,-0.024,0.2281,0.157088,33.398,-423.001294,-422.992135,-422.991191,-423.036284,9
88737,CC1OC1C1CN1C=O,4.8564,73.67,-0.2473,0.0134,0.2607,0.146016,32.111,-439.052546,-439.043653,-439.042709,-439.086636,9
88738,CC1OC1C1NC1C=O,1.7862,73.59,-0.256,-0.0333,0.2226,0.145586,32.632,-439.041138,-439.032025,-439.031081,-439.076322,9
88739,CC1OC1C1OC1C=O,2.41,71.16,-0.2631,-0.0486,0.2145,0.132842,31.804,-458.921584,-458.912578,-458.911634,-458.95622,9
88740,CN1CC1C1CC1C=O,3.0179,82.59,-0.2307,-0.02,0.2107,0.169431,34.096,-403.108027,-403.098714,-403.09777,-403.143031,9
88741,CN1CC1C1CN1C=O,2.9097,79.62,-0.2363,-0.0043,0.232,0.158012,33.003,-419.160926,-419.151714,-419.15077,-419.195766,9
88742,CN1CC1C1NC1C=O,3.3556,78.91,-0.2329,-0.0295,0.2034,0.157904,33.31,-419.147541,-419.138355,-419.137411,-419.182499,9
88743,CN1CC1C1OC1C=O,2.6413,75.49,-0.2416,-0.0438,0.1978,0.145009,32.598,-439.028431,-439.019304,-439.018359,-439.063437,9
88744,OC1CC1C1CC1C=O,3.4666,78.16,-0.2404,-0.0122,0.2281,0.157652,33.78,-423.000425,-422.991299,-422.990355,-423.035126,9
88745,OC1CC1C1CN1C=O,4.5546,74.7,-0.2457,0.0067,0.2525,0.146459,32.56,-439.052281,-439.043333,-439.042389,-439.086759,9
88746,OC1CC1C1NC1C=O,3.5229,74.39,-0.2433,-0.022,0.2213,0.146172,32.991,-439.040697,-439.031677,-439.030733,-439.075523,9
88747,OC1CC1C1OC1C=O,3.8606,70.92,-0.256,-0.0402,0.2158,0.133468,32.033,-458.919793,-458.910952,-458.910008,-458.953994,9
88748,OC1CC1N1CC1C=O,2.2716,75.44,-0.2383,-0.0376,0.2007,0.145676,32.643,-439.033069,-439.02428,-439.023335,-439.067222,9
88749,CC1CC1C1CC2CC12,0.1851,89.8,-0.2476,0.087,0.3346,0.206613,34.583,-351.113501,-351.104684,-351.10374,-351.147353,9
88750,CC1CC1C1CC2OC12,1.7549,82.57,-0.2455,0.0881,0.3336,0.182326,33.088,-387.037378,-387.028784,-387.02784,-387.071041,9
88751,CC1CC1C1OC2CC12,1.6003,81.55,-0.2311,0.0738,0.3049,0.182425,33.069,-387.029437,-387.020951,-387.020007,-387.06279,9
88752,CC1CN1C1CC2CC12,1.3116,86.16,-0.2148,0.084,0.2988,0.194689,33.711,-367.148424,-367.139841,-367.138897,-367.181811,9
88753,CC1CN1C1CC2NC12,2.3205,82.96,-0.2083,0.0782,0.2865,0.183144,33.048,-383.186182,-383.177676,-383.176731,-383.219661,9
88754,CC1CN1C1CC2OC12,1.7352,79.07,-0.2158,0.0778,0.2936,0.170314,32.307,-403.070566,-403.062154,-403.06121,-403.103949,9
88755,CC1NC1C1CC2CN12,2.7491,82.87,-0.2261,0.0752,0.3013,0.183631,32.93,-383.193525,-383.184962,-383.184018,-383.227256,9
88756,CC1NC1C1OC2CC12,1.4051,79.46,-0.2321,0.0713,0.3035,0.171041,32.327,-403.074932,-403.066451,-403.065507,-403.108754,9
88757,CC1OC1C1CC2CC12,1.8002,82.73,-0.248,0.0826,0.3306,0.182474,33.029,-387.040729,-387.032095,-387.031151,-387.074685,9
88758,CC1OC1C1CC2CN12,3.215,79.18,-0.2326,0.0744,0.307,0.170802,32.202,-403.076573,-403.068086,-403.067142,-403.1103,9
88759,CC1OC1C1CC2NC12,2.2893,79.43,-0.2295,0.0779,0.3074,0.171025,32.284,-403.080613,-403.072119,-403.071175,-403.11432,9
88760,CC1OC1C1CC2OC12,2.7183,75.46,-0.254,0.0799,0.3339,0.158147,31.548,-422.964447,-422.956033,-422.955089,-422.998155,9
88761,CC1OC1C1OC2CC12,0.8884,75.81,-0.2403,0.0628,0.3031,0.158166,31.604,-422.957392,-422.948994,-422.94805,-422.991201,9
88762,CN1CC1C1CC2CC12,1.4759,86.56,-0.2181,0.0823,0.3004,0.19488,33.584,-367.14466,-367.136031,-367.135087,-367.178216,9
88763,CN1CC1C1CC2OC12,2.6556,79.42,-0.2206,0.0821,0.3028,0.170598,32.071,-403.068077,-403.059678,-403.058733,-403.101462,9
88764,CN1CC1C1OC2CC12,2.4047,78.22,-0.225,0.0676,0.2926,0.170557,32.082,-403.059809,-403.051496,-403.050552,-403.092967,9
88765,OC1CC1C1CC2CC12,1.3144,82.8,-0.2448,0.0819,0.3267,0.183014,33.306,-387.036514,-387.02801,-387.027066,-387.07013,9
88766,OC1CC1C1CC2CN12,3.1197,78.01,-0.225,0.0703,0.2952,0.172089,31.862,-403.072675,-403.064696,-403.063752,-403.105304,9
88767,OC1CC1C1CC2NC12,1.5681,79.59,-0.2221,0.0836,0.3057,0.17161,32.528,-403.07617,-403.067815,-403.066871,-403.109576,9
88768,OC1CC1C1CC2OC12,2.0402,75.56,-0.2447,0.0796,0.3243,0.158753,31.79,-422.960484,-422.952218,-422.951274,-422.993864,9
88769,OC1CC1C1CN2CC12,3.0441,78.85,-0.2264,0.0763,0.3026,0.17152,32.319,-403.073755,-403.065392,-403.064447,-403.107394,9
88770,OC1CC1C1OC2CC12,2.3324,74.33,-0.2283,0.0715,0.2998,0.158853,31.764,-422.952498,-422.944345,-422.943401,-422.985523,9
88771,CC1CC1C1CC=CC1,0.2076,90.8,-0.2332,0.0315,0.2647,0.206752,34.818,-351.159046,-351.150021,-351.149076,-351.19322,9
88772,CC1CC1C1CN=CO1,1.72,78.94,-0.2483,0.0239,0.2722,0.172323,31.79,-403.151736,-403.143229,-403.142284,-403.185588,9
88773,CC1CN1C1CC=CC1,1.1511,87.84,-0.2213,0.0308,0.2521,0.194726,33.983,-367.194996,-367.18611,-367.185165,-367.22902,9
88774,CC1NC1C1CN=CO1,2.8719,75.65,-0.2436,0.0283,0.2719,0.160905,30.932,-419.193243,-419.18486,-419.183916,-419.227042,9
88775,CC1OC1C1CC=CC1,1.7412,83.63,-0.2382,0.0267,0.2649,0.182774,33.131,-387.086844,-387.078038,-387.077094,-387.121098,9
88776,CC1OC1C1CN=CO1,2.8111,72.09,-0.2514,0.0214,0.2728,0.147955,30.249,-439.076355,-439.067993,-439.067049,-439.11038,9
88777,CN1CC1C1CC=CC1,1.1582,87.63,-0.2203,0.027,0.2472,0.195,33.805,-367.19065,-367.181788,-367.180844,-367.224654,9
88778,CN1CC1C1CN=CO1,0.7056,75.71,-0.2277,0.0183,0.246,0.160503,30.821,-419.182228,-419.173867,-419.172923,-419.215911,9
88779,OC1CC1C1CC=CC1,1.4873,83.79,-0.2302,0.0344,0.2646,0.183218,33.522,-387.082093,-387.073384,-387.07244,-387.116023,9
88780,OC1CC1C1CN=CO1,1.2325,71.29,-0.2368,0.0121,0.249,0.148813,30.374,-439.075069,-439.06702,-439.066076,-439.108396,9
88781,CC1CC1C1CCC1=O,2.7201,84.08,-0.2316,-0.0149,0.2168,0.181371,34.57,-387.089774,-387.080451,-387.079507,-387.124833,9
88782,CC1CC1C1CNC1=O,3.568,80.58,-0.2381,0.0389,0.2771,0.170925,33.75,-403.159629,-403.150408,-403.149464,-403.194448,9
88783,CC1CC1C1COC1=N,2.6565,80.76,-0.2591,0.0296,0.2887,0.171048,33.173,-403.135396,-403.126445,-403.1255,-403.169811,9
88784,CC1CC1C1COC1=O,4.2369,75.82,-0.262,0.0122,0.2742,0.159108,32.113,-423.040432,-423.031654,-423.03071,-423.074754,9
88785,CC1CC1C1NCC1=O,2.609,80.95,-0.2392,-0.0217,0.2175,0.170107,33.78,-403.127647,-403.118517,-403.117573,-403.162322,9
88786,CC1CC1C1OCC1=O,0.8403,75.75,-0.2573,-0.0348,0.2225,0.157869,32.606,-423.006836,-422.998044,-422.9971,-423.040731,9
88787,CC1CC1N1CCC1=O,3.4425,81.06,-0.2328,0.0351,0.2679,0.170993,33.134,-403.160602,-403.151599,-403.150655,-403.195245,9
88788,CC1CN1C1CCC1=O,1.4478,80.66,-0.2149,-0.025,0.19,0.169931,33.52,-403.125077,-403.116206,-403.115262,-403.158804,9
88789,CC1CN1C1CNC1=O,2.2906,76.95,-0.2187,0.0265,0.2452,0.15959,32.602,-419.195259,-419.186529,-419.185585,-419.228833,9
88790,CC1CN1C1COC1=N,1.0599,77.13,-0.2315,0.0175,0.249,0.159484,32.145,-419.170643,-419.162089,-419.161145,-419.204085,9
88791,CC1CN1C1COC1=O,2.7233,72.16,-0.2358,0.0001,0.2359,0.147573,31.08,-439.075087,-439.066709,-439.065765,-439.108394,9
88792,CC1NC1C1CCC1=O,3.4814,79.56,-0.2366,-0.0153,0.2213,0.17046,33.483,-403.13181,-403.122846,-403.121901,-403.165967,9
88793,CC1NC1C1CNC1=O,4.168,76.67,-0.2448,0.0379,0.2826,0.159996,32.641,-419.202031,-419.1932,-419.192256,-419.235933,9
88794,CC1NC1C1COC1=N,3.3785,76.86,-0.2495,0.0286,0.2781,0.159979,32.112,-419.176336,-419.167712,-419.166768,-419.21009,9
88795,CC1NC1C1COC1=O,4.9828,71.91,-0.2572,0.012,0.2692,0.148066,31.053,-439.082449,-439.073999,-439.073055,-439.116064,9
88796,CC1NC1C1NCC1=O,2.7773,77.47,-0.237,-0.023,0.214,0.158839,32.918,-419.170066,-419.161074,-419.16013,-419.204677,9
88797,CC1NC1C1OCC1=O,2.0396,74.07,-0.2463,-0.0314,0.215,0.14612,32.014,-439.049903,-439.040974,-439.040029,-439.084744,9
88798,CC1OC1C1CCC1=O,2.797,75.91,-0.246,-0.0233,0.2227,0.157548,32.753,-423.015571,-423.006671,-423.005727,-423.049913,9
88799,CC1OC1C1CNC1=O,3.5417,73.0,-0.2529,0.0303,0.2832,0.147181,31.881,-439.085994,-439.077264,-439.07632,-439.119908,9
88800,CC1OC1C1COC1=N,2.7752,73.22,-0.2645,0.0208,0.2854,0.147145,31.363,-439.060014,-439.051485,-439.050541,-439.093786,9
88801,CC1OC1C1COC1=O,4.3112,68.3,-0.2723,0.0037,0.276,0.135219,30.309,-458.965546,-458.95719,-458.956246,-458.999177,9
88802,CC1OC1C1NCC1=O,4.0216,73.8,-0.249,-0.029,0.22,0.14595,32.21,-439.05193,-439.043003,-439.042059,-439.086645,9
88803,CC1OC1C1OCC1=O,2.5806,70.39,-0.2601,-0.0376,0.2225,0.133275,31.276,-458.931145,-458.922314,-458.92137,-458.965982,9
88804,CN1CC1C1CCC1=O,2.5521,81.16,-0.226,-0.0216,0.2045,0.169559,33.553,-403.12071100000003,-403.11157,-403.110625,-403.155655,9
88805,CN1CC1C1CNC1=O,3.23,77.54,-0.228,0.0324,0.2603,0.159203,32.699,-419.190544,-419.181541,-419.180597,-419.225116,9
88806,CN1CC1C1COC1=N,1.9873,76.63,-0.2245,0.0203,0.2448,0.159628,31.978,-419.165592,-419.156989,-419.156045,-419.199232,9
88807,CN1CC1C1COC1=O,3.5445,72.89,-0.2399,0.0054,0.2453,0.147304,31.092,-439.070672,-439.062089,-439.061145,-439.10481,9
88808,CN1CC1C1NCC1=O,2.5406,76.46,-0.2232,-0.0324,0.1908,0.158641,32.612,-419.15699,-419.148198,-419.147254,-419.190885,9
88809,CN1CC1C1OCC1=O,0.9644,72.77,-0.2317,-0.0399,0.1918,0.146068,31.631,-439.036593,-439.027955,-439.027011,-439.070352,9
88810,OC1CC1C1CCC1=O,2.3015,76.93,-0.2304,-0.0119,0.2185,0.15786,33.24,-423.013132,-423.004175,-423.00323,-423.047822,9
88811,OC1CC1C1CNC1=O,2.9505,73.42,-0.2375,0.0421,0.2796,0.147438,32.408,-439.08295,-439.074075,-439.073131,-439.117561,9
88812,OC1CC1C1COC1=N,2.6897,73.55,-0.257,0.0329,0.2898,0.147541,31.836,-439.058932,-439.05032,-439.049376,-439.093167,9
88813,OC1CC1C1COC1=O,4.2065,67.37,-0.238,-0.0066,0.2315,0.136404,30.004,-458.965477,-458.957559,-458.956615,-458.998242,9
88814,OC1CC1C1NCC1=O,3.4722,72.05,-0.2305,-0.0425,0.188,0.1474,31.665,-439.051367,-439.043103,-439.042159,-439.084414,9
88815,OC1CC1C1OCC1=O,1.9885,68.33,-0.2397,-0.0506,0.1891,0.134672,30.825,-458.930765,-458.922576,-458.921632,-458.963842,9
88816,OC1CC1N1CCC1=O,4.1473,74.12,-0.2417,0.02,0.2617,0.148269,30.898,-439.088264,-439.080119,-439.079175,-439.121292,9
88817,CC1CC1C1CCC1C,0.1063,93.3,-0.2542,0.0829,0.3371,0.229038,37.923,-352.339834,-352.329936,-352.328992,-352.374791,9
88818,CC1CC1C1CCC1O,1.2484,86.59,-0.2484,0.0744,0.3227,0.205401,36.729,-388.265096,-388.255424,-388.25448,-388.299903,9
88819,CC1CC1C1COC1C,1.9208,85.85,-0.2386,0.0847,0.3233,0.20506,36.254,-388.263872,-388.254018,-388.253074,-388.299946,9
88820,CC1CC1C1OCC1C,1.5793,86.51,-0.2379,0.0849,0.3228,0.205201,36.203,-388.264194,-388.254412,-388.253468,-388.299615,9
88821,CC1CC1C1OCC1O,2.1112,79.82,-0.243,0.0637,0.3067,0.181366,35.105,-424.187568,-424.177938,-424.176994,-424.22302,9
88822,CC1CCC1C1CC1O,1.2461,85.92,-0.2444,0.0713,0.3157,0.205539,36.546,-388.263115,-388.253581,-388.252636,-388.297772,9
88823,CC1CCC1C1CN1C,1.2884,90.08,-0.2183,0.0782,0.2965,0.217243,36.932,-368.371007,-368.361259,-368.360314,-368.405904,9
88824,CC1CN1C1CCC1C,1.1795,90.27,-0.219,0.08,0.2989,0.216861,37.128,-368.376953,-368.36715,-368.366206,-368.411855,9
88825,CC1CN1C1CCC1O,2.4262,82.74,-0.228,0.0808,0.3088,0.193985,35.391,-404.305987,-404.296733,-404.295789,-404.340244,9
88826,CC1CN1C1COC1C,2.747,82.95,-0.2292,0.0796,0.3087,0.193034,35.377,-404.299925,-404.290309,-404.289365,-404.335167,9
88827,CC1COC1C1CC1O,2.5964,78.97,-0.2478,0.0701,0.318,0.182164,34.497,-424.188588,-424.179401,-424.178457,-424.223166,9
88828,CC1COC1C1CN1C,2.4464,83.3,-0.2246,0.0721,0.2966,0.193381,35.212,-404.294422,-404.284801,-404.283857,-404.329811,9
88829,CC1NC1C1OCC1C,1.4906,82.88,-0.2409,0.0693,0.3102,0.193885,35.374,-404.306601,-404.296913,-404.295968,-404.342368,9
88830,CC1NC1C1OCC1O,1.9745,76.23,-0.2418,0.0605,0.3023,0.17019,34.236,-440.230327,-440.220867,-440.219922,-440.265601,9
88831,CC1OC1C1CCC1C,1.6669,86.35,-0.2545,0.0819,0.3364,0.204909,36.351,-388.267384,-388.257671,-388.256727,-388.302566,9
88832,CC1OC1C1CCC1O,2.4324,79.44,-0.2495,0.0703,0.3197,0.181275,35.181,-424.192419,-424.182951,-424.182007,-424.227198,9
88833,CC1OC1C1COC1C,1.9926,79.05,-0.2452,0.0835,0.3288,0.181064,34.64,-424.190868,-424.181299,-424.180355,-424.226213,9
88834,CC1OC1C1OCC1C,0.5546,79.21,-0.2465,0.0642,0.3106,0.181019,34.668,-424.189518,-424.179892,-424.178948,-424.225271,9
88835,CC1OC1C1OCC1O,1.6041,71.87,-0.2535,0.0555,0.309,0.157606,33.26,-460.11515,-460.105966,-460.105022,-460.150162,9
88836,CC1OCC1C1CC1O,3.0855,78.73,-0.2363,0.0751,0.3114,0.181596,34.918,-424.186915,-424.17744,-424.176496,-424.222356,9
88837,CC1OCC1C1CN1C,1.8047,82.69,-0.2268,0.0803,0.3071,0.193354,35.218,-404.294428,-404.284806,-404.283862,-404.330041,9
88838,CN1CC1C1CCC1O,0.8742,82.69,-0.225,0.0705,0.2955,0.193744,35.744,-404.297235,-404.287757,-404.286812,-404.331875,9
88839,CN1CC1C1OCC1O,3.2607,76.61,-0.2212,0.055,0.2762,0.169557,34.116,-440.217697,-440.208226,-440.207281,-440.253136,9
88840,OC1CC1C1CCC1O,2.0578,78.72,-0.2454,0.0722,0.3176,0.182036,35.42,-424.189221,-424.179929,-424.178985,-424.223607,9
88841,OC1CC1C1OCC1O,2.5688,72.57,-0.2402,0.0643,0.3045,0.157821,33.793,-460.109354,-460.100109,-460.099164,-460.144294,9
88842,CC1CC1C1CCC=C1,0.2189,91.99,-0.2326,0.0305,0.2631,0.206896,34.796,-351.159303,-351.150272,-351.149328,-351.193449,9
88843,CC1CC1C1COC=N1,1.3883,79.56,-0.2495,0.02,0.2695,0.172465,31.746,-403.149495,-403.141002,-403.140058,-403.183274,9
88844,CC1CC1C1OCC=C1,1.2489,85.47,-0.2293,0.0195,0.2488,0.182568,33.321,-387.080702,-387.071798,-387.070854,-387.115074,9
88845,CC1CN1C1CCC=C1,1.1922,88.9,-0.2193,0.0289,0.2482,0.1948,33.989,-367.194291,-367.185394,-367.18445,-367.228295,9
88846,CC1NC1C1COC=N1,2.3338,76.26,-0.2449,0.0242,0.269,0.160999,30.913,-419.191081,-419.182657,-419.181713,-419.225119,9
88847,CC1NC1C1OCC=C1,1.487,82.0,-0.2298,0.0181,0.2478,0.171331,32.457,-403.123795,-403.115048,-403.114104,-403.158123,9
88848,CC1OC1C1CCC=C1,1.8936,84.94,-0.2395,0.0239,0.2634,0.182713,33.242,-387.087351,-387.078471,-387.077527,-387.121726,9
88849,CC1OC1C1COC=N1,1.8285,72.63,-0.252,0.0171,0.2691,0.148149,30.183,-439.075128,-439.066783,-439.065839,-439.109103,9
88850,CC1OC1C1OCC=C1,1.128,78.25,-0.2365,0.0122,0.2487,0.15843,31.757,-423.006801,-422.998105,-422.997161,-423.041211,9
88851,CN1CC1C1CCC=C1,1.2691,88.8,-0.2181,0.0242,0.2424,0.195083,33.812,-367.190794,-367.181904,-367.18096,-367.224838,9
88852,CN1CC1C1COC=N1,1.3634,76.62,-0.2273,0.0185,0.2458,0.160281,30.957,-419.180757,-419.172255,-419.171311,-419.214978,9
88853,CN1CC1C1OCC=C1,2.1882,82.37,-0.2202,0.0129,0.2331,0.170885,32.267,-403.111556,-403.102879,-403.101935,-403.145584,9
88854,OC1CC1C1CCC=C1,1.3522,84.84,-0.2298,0.0332,0.263,0.183297,33.517,-387.082341,-387.073614,-387.07267,-387.116276,9
88855,OC1CC1C1COC=N1,3.0505,71.92,-0.2245,0.0039,0.2284,0.149255,29.892,-439.076552,-439.068672,-439.067728,-439.109617,9
88856,OC1CC1C1OCC=C1,2.6955,77.74,-0.2396,0.0127,0.2524,0.159655,31.537,-423.005654,-422.997376,-422.996432,-423.03913,9
88857,CC1CC1C1CCCC1,0.0816,92.74,-0.2579,0.0814,0.3393,0.230624,36.432,-352.36629,-352.356683,-352.355739,-352.401703,9
88858,CC1CC1C1CCCO1,1.6327,85.99,-0.2411,0.0852,0.3263,0.206992,34.632,-388.289713,-388.280556,-388.279612,-388.324324,9
88859,CC1CC1C1CCOC1,1.8246,85.66,-0.2376,0.0802,0.3178,0.206733,34.763,-388.285526,-388.276131,-388.275187,-388.320823,9
88860,CC1CC1C1COCO1,1.1841,78.27,-0.2546,0.0872,0.3417,0.183267,32.869,-424.21154,-424.202651,-424.201707,-424.246043,9
88861,CC1CC1C1OCCO1,0.8212,79.55,-0.2514,0.0921,0.3434,0.182716,33.157,-424.215313,-424.206186,-424.205242,-424.250465,9
88862,CC1CN1C1CCOC1,2.5452,82.52,-0.2279,0.0809,0.3088,0.194991,33.721,-404.320849,-404.311797,-404.310853,-404.355623,9
88863,CC1NC1C1CCCO1,1.9471,82.38,-0.2367,0.0727,0.3095,0.195932,33.657,-404.331568,-404.322645,-404.321701,-404.365805,9
88864,CC1NC1C1COCO1,2.4863,74.84,-0.2464,0.068,0.3144,0.172207,31.895,-440.2534,-440.244754,-440.24381,-440.28737,9
88865,CC1NC1C1OCCO1,1.186,76.0,-0.2473,0.0792,0.3266,0.171506,32.286,-440.257402,-440.248452,-440.247508,-440.292362,9
88866,CC1OC1C1CCCC1,1.7921,85.86,-0.2551,0.0801,0.3352,0.206602,34.823,-388.294358,-388.284994,-388.28405,-388.329632,9
88867,CC1OC1C1CCCO1,1.4256,78.59,-0.244,0.0843,0.3284,0.183117,32.913,-424.2157,-424.206861,-424.205916,-424.249954,9
88868,CC1OC1C1CCOC1,2.5932,78.7,-0.2505,0.0772,0.3278,0.182866,33.068,-424.212718,-424.203616,-424.202672,-424.248041,9
88869,CC1OC1C1COCO1,1.7602,71.14,-0.2564,0.0849,0.3414,0.159291,31.185,-460.136981,-460.128383,-460.127438,-460.171113,9
88870,CC1OC1C1OCCO1,2.5919,72.24,-0.2537,0.0779,0.3316,0.158493,31.642,-460.139386,-460.130478,-460.129534,-460.174909,9
88871,CN1CC1C1CCCC1,1.3049,89.6,-0.2188,0.0769,0.2957,0.21888,35.396,-368.397921,-368.388469,-368.387525,-368.433534,9
88872,CN1CC1C1CCCO1,2.3061,82.65,-0.2164,0.0765,0.2929,0.195294,33.626,-404.320133,-404.311016,-404.310072,-404.355235,9
88873,CN1CC1C1CCOC1,0.724,82.47,-0.2245,0.0751,0.2996,0.19514,33.678,-404.316449,-404.307256,-404.306312,-404.351769,9
88874,CN1CC1C1COCO1,0.7217,74.91,-0.2234,0.0837,0.3071,0.171624,31.819,-440.241934,-440.233264,-440.232319,-440.276008,9
88875,CN1CC1C1OCCO1,2.5385,75.83,-0.2221,0.0815,0.3036,0.171295,31.986,-440.24391,-440.23508,-440.234135,-440.278664,9
88876,OC1CC1C1CCCC1,1.3448,85.69,-0.2511,0.0794,0.3305,0.20707,35.134,-388.28939,-388.280088,-388.279144,-388.324637,9
88877,OC1CC1C1CCCO1,3.47,78.33,-0.2219,0.0761,0.298,0.183829,32.922,-424.215479,-424.206882,-424.205938,-424.249511,9
88878,OC1CC1C1CCOC1,2.6978,78.65,-0.2348,0.0745,0.3093,0.183129,33.485,-424.208726,-424.199631,-424.198687,-424.243795,9
88879,OC1CC1C1COCO1,2.1636,70.75,-0.2313,0.0805,0.3118,0.160099,31.236,-460.135942,-460.127628,-460.126684,-460.169572,9
88880,OC1CC1C1OCCO1,2.7744,71.62,-0.2307,0.0783,0.309,0.15988,31.321,-460.139362,-460.130981,-460.130037,-460.173213,9
88881,CC1CC1N=C(N)C#N,4.8736,86.5,-0.2382,-0.0386,0.1997,0.146641,35.012,-398.130583,-398.120927,-398.119983,-398.165867,9
88882,NC(=NC1CC1O)C#N,5.9428,75.07,-0.2452,-0.0358,0.2094,0.1235,33.218,-434.049025,-434.039958,-434.039014,-434.083288,9
88883,CC1CC1N=C(N)C=O,2.8116,87.63,-0.2276,-0.0586,0.1691,0.15786,35.332,-419.214142,-419.204486,-419.203542,-419.249386,9
88884,NC(C=O)=NC1CC1O,3.8371,75.03,-0.233,-0.0566,0.1764,0.134622,33.583,-455.13142,-455.122306,-455.121361,-455.16583,9
88885,CC1CC1N=C1CCO1,2.108,86.25,-0.2256,0.029,0.2546,0.170658,33.138,-403.133458,-403.12444,-403.123496,-403.168039,9
88886,OC1CC1N=C1CCO1,4.0661,78.65,-0.2271,0.0148,0.2419,0.147332,31.555,-439.056888,-439.048385,-439.047441,-439.090825,9
88887,CC1CC1N=CNC=O,2.0865,88.62,-0.2337,-0.0203,0.2134,0.158521,34.064,-419.228361,-419.218896,-419.217952,-419.263439,9
88888,CC1CC1N=COC=O,3.9595,79.8,-0.2578,-0.0265,0.2314,0.145277,33.293,-439.095293,-439.085811,-439.084867,-439.130658,9
88889,OC1CC1N=CNC=O,5.8879,78.07,-0.2275,-0.0284,0.1991,0.134605,32.677,-455.141822,-455.132747,-455.131802,-455.176622,9
88890,OC1CC1N=COC=O,3.5194,72.52,-0.2493,-0.0367,0.2127,0.121703,31.925,-475.016009,-475.00695,-475.006005,-475.050904,9
88891,CC1CC1CC#CC#C,1.4829,98.92,-0.2385,-0.0075,0.231,0.156858,36.224,-348.692295,-348.682369,-348.681425,-348.727945,9
88892,CC1CC1CC#CC#N,5.662,91.51,-0.278,-0.0347,0.2432,0.14679,33.848,-364.793535,-364.784026,-364.783082,-364.829065,9
88893,CC1CN1CC#CC#C,0.818,93.83,-0.2304,-0.0214,0.2089,0.145061,35.284,-364.722696,-364.71303,-364.712086,-364.757687,9
88894,CC1CN1CC#CC#N,3.94,86.69,-0.2475,-0.0488,0.1987,0.134923,32.974,-380.822567,-380.813302,-380.812358,-380.857414,9
88895,CC1NC1CC#CC#C,2.1551,95.82,-0.237,-0.0084,0.2286,0.145518,35.386,-364.735801,-364.726005,-364.725061,-364.771421,9
88896,CC1NC1CC#CC#N,6.0171,88.44,-0.2632,-0.0357,0.2276,0.135433,33.014,-380.836928,-380.82755,-380.826606,-380.872444,9
88897,CC1OC1CC#CC#C,2.4148,92.02,-0.243,-0.0126,0.2303,0.13263,34.646,-384.618206,-384.60848,-384.607535,-384.65386,9
88898,CC1OC1CC#CC#N,6.3547,84.59,-0.2796,-0.0403,0.2394,0.122508,32.314,-400.718622,-400.709304,-400.70836,-400.754153,9
88899,CN1CC1CC#CC#C,1.4912,94.51,-0.2307,-0.0131,0.2176,0.145211,35.112,-364.723158,-364.713511,-364.712567,-364.758421,9
88900,CN1CC1CC#CC#N,5.3771,87.21,-0.2437,-0.0406,0.2031,0.135062,32.798,-380.823662,-380.814412,-380.813468,-380.858807,9
88901,OC1CC1CC#CC#C,2.2134,90.99,-0.2367,-0.0062,0.2305,0.133385,34.867,-384.615507,-384.605968,-384.605024,-384.65067,9
88902,OC1CC1CC#CC#N,5.9393,83.73,-0.2748,-0.0333,0.2415,0.123338,32.462,-400.716942,-400.707838,-400.706894,-400.751921,9
88903,CC1CC1CC#CC=O,4.248,88.53,-0.2616,-0.0562,0.2054,0.156786,34.918,-385.85849,-385.848326,-385.847382,-385.896037,9
88904,CC1CN1CC#CC=O,4.3962,85.57,-0.2432,-0.0582,0.185,0.144821,33.997,-401.889176,-401.879242,-401.878298,-401.925832,9
88905,CC1NC1CC#CC=O,4.7909,85.44,-0.2574,-0.0566,0.2008,0.145389,34.104,-401.901964,-401.891912,-401.890968,-401.939567,9
88906,CC1OC1CC#CC=O,4.5537,81.59,-0.265,-0.0601,0.2049,0.13255,33.371,-421.784256,-421.774314,-421.773369,-421.821657,9
88907,CN1CC1CC#CC=O,3.5211,84.42,-0.2379,-0.0609,0.1769,0.145093,33.862,-401.889142,-401.879244,-401.8783,-401.926183,9
88908,OC1CC1CC#CC=O,5.0817,81.06,-0.2602,-0.0547,0.2056,0.133227,33.577,-421.78181,-421.772007,-421.771063,-421.819038,9
88909,CC1CC1CC(=O)C#C,3.0511,82.74,-0.2545,-0.0555,0.199,0.156449,35.489,-385.857179,-385.84728,-385.846336,-385.893295,9
88910,CC1CC1CC(=O)C#N,3.9254,77.92,-0.2799,-0.0832,0.1967,0.145823,33.72,-401.958447,-401.948858,-401.947914,-401.994375,9
88911,CC1CC1NC(=N)C#N,3.0186,80.35,-0.2476,-0.0423,0.2053,0.147357,34.149,-398.131029,-398.121544,-398.1206,-398.166062,9
88912,CC1CC1NC(=O)C#C,3.4444,80.77,-0.2498,-0.0262,0.2236,0.145633,34.973,-401.928369,-401.918712,-401.917767,-401.963548,9
88913,CC1CC1OC(=O)C#C,1.8872,77.25,-0.2717,-0.042,0.2297,0.132962,33.59,-421.802753,-421.793359,-421.792415,-421.838095,9
88914,CC1CC1OC(=O)C#N,4.3405,72.1,-0.2926,-0.0694,0.2232,0.122431,31.746,-437.902075,-437.893002,-437.892057,-437.937278,9
88915,CC1CN1CC(=O)C#C,2.8826,79.91,-0.2366,-0.0562,0.1804,0.144361,34.615,-401.889146,-401.879407,-401.878463,-401.925136,9
88916,CC1CN1CC(=O)C#N,4.9833,74.95,-0.254,-0.0844,0.1696,0.133735,32.854,-417.990282,-417.980846,-417.979902,-418.025999,9
88917,CC1NC1CC(=O)C#C,2.4585,80.19,-0.2469,-0.0559,0.191,0.144794,34.821,-401.902533,-401.892718,-401.891774,-401.938593,9
88918,CC1NC1CC(=O)C#N,4.3976,74.78,-0.2621,-0.0844,0.1777,0.134204,33.001,-418.002876,-417.993385,-417.992441,-418.038646,9
88919,CC1OC1CC(=O)C#C,3.8398,76.5,-0.2643,-0.0614,0.2029,0.131801,34.143,-421.784547,-421.774771,-421.773826,-421.820902,9
88920,CC1OC1CC(=O)C#N,4.3266,71.14,-0.2799,-0.0902,0.1897,0.121224,32.332,-437.884122,-437.874678,-437.873734,-437.920014,9
88921,CN1CC1CC(=O)C#C,3.6586,79.97,-0.226,-0.0604,0.1656,0.144241,34.647,-401.88914,-401.87939,-401.878446,-401.925209,9
88922,CN1CC1CC(=O)C#N,3.7899,74.21,-0.2437,-0.0914,0.1524,0.133995,32.72,-417.986997,-417.977649,-417.976705,-418.023175,9
88923,[NH3+]C1CC1[N-]C(=O)C#N,6.8115,74.48,-0.2513,-0.0413,0.21,0.124755,32.133,-434.077586,-434.068647,-434.067703,-434.112193,9
88924,OC1CC1CC(=O)C#C,2.2744,76.19,-0.2573,-0.0522,0.2051,0.132557,34.335,-421.781746,-421.772183,-421.771239,-421.817299,9
88925,OC1CC1CC(=O)C#N,4.567,70.88,-0.2736,-0.0808,0.1928,0.121933,32.514,-437.88265,-437.873399,-437.872455,-437.918014,9
88926,OC1CC1NC(=N)C#N,4.446,74.72,-0.237,-0.0364,0.2006,0.123637,32.965,-434.053783,-434.044569,-434.043625,-434.088818,9
88927,OC1CC1NC(=O)C#C,4.2884,75.54,-0.2397,-0.0211,0.2185,0.122002,33.663,-437.851059,-437.84174,-437.840796,-437.886137,9
88928,OC1CC1OC(=O)C#C,1.2265,70.22,-0.2565,-0.0524,0.2041,0.109103,32.472,-457.721643,-457.712454,-457.711509,-457.756849,9
88929,OC1CC1OC(=O)C#N,3.7497,65.41,-0.266,-0.078,0.188,0.098483,30.678,-473.819247,-473.81039,-473.809446,-473.854422,9
88930,CC1CC1CC(=O)C=O,1.3966,77.35,-0.2458,-0.0937,0.1522,0.156647,34.429,-423.03388,-423.024143,-423.023199,-423.069648,9
88931,CC1CC1NC(=N)C=O,3.755,80.37,-0.2364,-0.0681,0.1683,0.157907,34.798,-419.203898,-419.194205,-419.193261,-419.239319,9
88932,CC1CC1NC(=O)C=O,2.2123,74.55,-0.2491,-0.0763,0.1728,0.145964,33.616,-439.109417,-439.099892,-439.098948,-439.145272,9
88933,CC1CC1OC(=O)C=O,1.848,71.36,-0.2654,-0.0851,0.1803,0.13294,32.594,-458.977749,-458.96834,-458.967396,-459.013796,9
88934,CC1CN1CC(=O)C=O,0.9906,74.84,-0.2217,-0.1002,0.1215,0.144318,33.782,-439.061663,-439.052083,-439.051139,-439.097123,9
88935,CC1NC1CC(=O)C=O,2.002,73.68,-0.2452,-0.0943,0.1509,0.144764,33.792,-439.078507,-439.068736,-439.067792,-439.115022,9
88936,CC1OC1CC(=O)C=O,2.2877,70.15,-0.2558,-0.0998,0.156,0.131782,33.111,-458.960599,-458.950869,-458.949925,-458.997538,9
88937,CN1CC1CC(=O)C=O,1.3135,73.41,-0.23,-0.099,0.131,0.144305,33.593,-439.064823,-439.055171,-439.054227,-439.101109,9
88938,OC1CC1CC(=O)C=O,2.4866,69.77,-0.2446,-0.0894,0.1552,0.132594,33.289,-458.958246,-458.948743,-458.947798,-458.994274,9
88939,OC1CC1NC(=N)C=O,4.6363,74.62,-0.2233,-0.0636,0.1597,0.134254,33.649,-455.12774,-455.118323,-455.117379,-455.16315,9
88940,OC1CC1NC(=O)C=O,3.6349,69.62,-0.2451,-0.0714,0.1736,0.122497,32.207,-475.031974,-475.022903,-475.021959,-475.066838,9
88941,OC1CC1OC(=O)C=O,1.4378,64.41,-0.2596,-0.0955,0.1641,0.109081,31.483,-494.8967,-494.887511,-494.886566,-494.93272,9
88942,CC(C)(C)CC1CC1O,1.3341,89.09,-0.2514,0.0761,0.3275,0.226292,41.746,-389.482487,-389.471552,-389.470608,-389.518273,9
88943,CC(C)(C)OC1CC1O,2.1292,82.4,-0.2261,0.0659,0.2921,0.20214,40.205,-425.406054,-425.395564,-425.39462,-425.441014,9
88944,CC(C)(O)CC1CC1O,1.9693,82.14,-0.2485,0.0696,0.3181,0.202604,40.661,-425.414375,-425.403657,-425.402713,-425.44978,9
88945,CC1CC1CC(C)(C)C,0.1399,96.33,-0.2596,0.0767,0.3362,0.249804,43.072,-353.55984,-353.548521,-353.547577,-353.596208,9
88946,CC1CC1CC(C)(C)O,1.3003,89.34,-0.2486,0.0646,0.3132,0.225994,42.025,-389.488794,-389.477652,-389.476708,-389.525242,9
88947,CC1CC1OC(C)(C)C,1.0039,89.85,-0.2323,0.0802,0.3125,0.225221,41.891,-389.483995,-389.472855,-389.47191,-389.52037,9
88948,CC1CN1CC(C)(C)C,1.1921,93.55,-0.2206,0.0792,0.2998,0.238,42.079,-369.596508,-369.585429,-369.584485,-369.632259,9
88949,CC1CN1CC(C)(C)O,2.1171,86.53,-0.2281,0.0813,0.3095,0.214485,40.76,-405.527881,-405.517037,-405.516093,-405.564148,9
88950,CC1OC1CC(C)(C)C,1.669,89.63,-0.257,0.0761,0.3331,0.225759,41.446,-389.488583,-389.477493,-389.476549,-389.525031,9
88951,CC1OC1CC(C)(C)O,2.5714,81.92,-0.2517,0.0719,0.3236,0.203146,39.478,-425.422082,-425.411739,-425.410795,-425.457045,9
88952,CN1CC1CC(C)(C)C,1.1899,93.04,-0.2194,0.0728,0.2922,0.238239,41.956,-369.590629,-369.579677,-369.578733,-369.626102,9
88953,CN1CC1CC(C)(C)O,2.4168,86.06,-0.2199,0.0616,0.2815,0.214331,40.959,-405.521348,-405.51053,-405.509586,-405.556751,9
88954,CC1(CC1)OC1CC1O,2.5802,79.25,-0.2366,0.0803,0.3169,0.17987,36.589,-424.18089,-424.171288,-424.170344,-424.215619,9
88955,CC1(CC2CC2O)CC1,1.3468,85.73,-0.2516,0.0797,0.3314,0.204507,37.878,-388.261105,-388.251219,-388.250275,-388.2962,9
88956,CC1(CC2CC2O)CO1,2.2078,78.93,-0.2547,0.0789,0.3337,0.180336,36.293,-424.188546,-424.178812,-424.177867,-424.223762,9
88957,CC1CC1CC1(C)CC1,0.2205,93.03,-0.2572,0.0846,0.3418,0.227945,39.212,-352.338251,-352.327982,-352.327038,-352.373993,9
88958,CC1CC1CC1(C)CO1,1.6821,86.15,-0.2554,0.0874,0.3428,0.203896,37.596,-388.265798,-388.255728,-388.254784,-388.30126,9
88959,CC1CC1CC1(O)CC1,1.4362,85.81,-0.2496,0.0748,0.3244,0.20422,38.077,-388.263965,-388.253974,-388.25303,-388.299355,9
88960,CC1CC1OC1(C)CC1,1.0429,86.31,-0.2306,0.0845,0.3151,0.203407,37.952,-388.257949,-388.247994,-388.24705,-388.29299,9
88961,CC1CN1CC1(C)CC1,1.1099,90.37,-0.2209,0.0841,0.305,0.21608,38.26,-368.374526,-368.36443,-368.363485,-368.409759,9
88962,CC1CN1CC1(C)CN1,2.7602,86.82,-0.2293,0.0855,0.3148,0.205068,37.241,-384.417577,-384.407656,-384.406712,-384.452819,9
88963,CC1CN1CC1(C)CO1,1.9917,82.8,-0.2292,0.0814,0.3106,0.191941,36.697,-404.300569,-404.29064,-404.289696,-404.335941,9
88964,CC1CN1CC1(O)CC1,2.7668,83.52,-0.2305,0.0816,0.3121,0.192831,36.678,-404.302583,-404.292988,-404.292044,-404.337273,9
88965,CC1OC1CC1(C)CC1,1.8602,85.76,-0.254,0.0772,0.3311,0.203893,37.603,-388.267037,-388.257031,-388.256087,-388.302327,9
88966,CC1OC1CC1(C)CO1,2.3219,79.36,-0.2606,0.0868,0.3474,0.179751,36.049,-424.194348,-424.184485,-424.183541,-424.229733,9
88967,CC1OC1CC1(O)CC1,1.4461,78.93,-0.2575,0.0733,0.3308,0.180169,36.455,-424.192011,-424.182245,-424.1813,-424.2274,9
88968,CN1CC1CC1(C)CC1,1.1476,90.06,-0.2204,0.0825,0.3029,0.216367,38.102,-368.370031,-368.36009,-368.359146,-368.404844,9
88969,CN1CC1CC1(C)CO1,2.5606,82.63,-0.2186,0.0846,0.3032,0.192354,36.479,-404.296767,-404.286995,-404.286051,-404.331998,9
88970,CN1CC1CC1(O)CC1,1.3954,83.02,-0.225,0.076,0.301,0.192961,36.788,-404.296841,-404.287284,-404.28634,-404.331077,9
88971,OC1CC1CC1(O)CC1,2.631,78.52,-0.2481,0.0721,0.3202,0.180798,36.711,-424.186694,-424.177077,-424.176133,-424.221653,9
88972,CC1CC1CC1CC1C,0.1767,93.39,-0.2533,0.0895,0.3428,0.228299,38.887,-352.336409,-352.326048,-352.325103,-352.372412,9
88973,CC1CC1CC1CC1O,1.2264,86.14,-0.25,0.0812,0.3312,0.204774,37.574,-388.25921,-388.249208,-388.248264,-388.294833,9
88974,CC1CC1CC1CN1C,1.3169,90.81,-0.2195,0.0835,0.303,0.216578,37.851,-368.368579,-368.358449,-368.357505,-368.40427,9
88975,CC1CC1CC1OC1C,1.7135,86.6,-0.2535,0.0883,0.3419,0.204047,37.359,-388.264732,-388.254552,-388.253608,-388.300879,9
88976,CC1CC1CN1CC1C,1.0813,90.55,-0.2191,0.0859,0.305,0.216369,37.987,-368.371179,-368.360977,-368.360033,-368.406952,9
88977,CC1CC1OC1CC1C,0.8344,86.78,-0.2319,0.0839,0.3159,0.20383,37.467,-388.255616,-388.245533,-388.244589,-388.291536,9
88978,CC1CC1OC1CC1O,1.8418,79.69,-0.2249,0.069,0.2938,0.18049,36.014,-424.174733,-424.165228,-424.164284,-424.209681,9
88979,CC1CN1CC1CC1O,1.0148,83.03,-0.2188,0.0744,0.2932,0.19287,36.625,-404.293852,-404.284016,-404.283072,-404.329321,9
88980,CC1CN1CC1CN1C,2.1832,87.88,-0.2166,0.0865,0.3031,0.204551,36.965,-384.403014,-384.392981,-384.392037,-384.438799,9
88981,CC1NC1CN1CC1C,0.6605,87.35,-0.2188,0.0819,0.3007,0.205085,37.161,-384.415812,-384.405721,-384.404777,-384.451635,9
88982,CC1OC1CN1CC1C,1.4955,82.93,-0.2163,0.0863,0.3026,0.192643,36.262,-404.295665,-404.285897,-404.284953,-404.330669,9
88983,CC1OC1CC1CC1O,3.1204,78.43,-0.2217,0.0861,0.3078,0.181761,35.166,-424.189298,-424.180071,-424.179127,-424.223495,9
88984,CC1OC1CC1CN1C,2.7346,84.0,-0.2236,0.0845,0.3081,0.192422,36.286,-404.295979,-404.286075,-404.285131,-404.331565,9
88985,CC1OC1CC1OC1C,3.4176,80.02,-0.2573,0.0849,0.3422,0.179789,35.804,-424.190583,-424.180583,-424.179639,-424.226895,9
88986,CN1CC1CC1CC1O,1.601,83.53,-0.218,0.0763,0.2943,0.193016,36.547,-404.291464,-404.28169,-404.280745,-404.326756,9
88987,CN1CC1CC1CN1C,1.5755,87.64,-0.2212,0.0831,0.3043,0.204787,36.865,-384.399854,-384.389879,-384.388934,-384.435381,9
88988,OC1CC1CC1CC1O,2.1337,78.93,-0.2479,0.0795,0.3275,0.181203,36.288,-424.181497,-424.171824,-424.17088,-424.216775,9
88989,OC1CC1OC1CC1O,2.9962,71.61,-0.2382,0.0577,0.296,0.156509,34.89,-460.096761,-460.087244,-460.0863,-460.132339,9
88990,CC1CC1CC1CCC1,0.1804,93.43,-0.257,0.0893,0.3463,0.229382,37.186,-352.338189,-352.328385,-352.327441,-352.373669,9
88991,CC1CC1CC1CCO1,1.5241,86.91,-0.2387,0.0866,0.3253,0.205579,35.482,-388.262668,-388.252999,-388.252055,-388.298353,9
88992,CC1CC1CC1COC1,2.0991,85.66,-0.2402,0.0817,0.3219,0.205607,35.379,-388.256375,-388.246685,-388.245741,-388.292227,9
88993,CC1CC1OC1CCC1,0.8953,86.92,-0.2345,0.0828,0.3174,0.205132,35.755,-388.260714,-388.251192,-388.250248,-388.295995,9
88994,CC1CC1OC1COC1,2.1013,79.29,-0.2442,0.0743,0.3186,0.181253,33.989,-424.176506,-424.16713,-424.166185,-424.211942,9
88995,CC1CN1CC1CCC1,1.059,90.53,-0.2196,0.0904,0.31,0.217449,36.291,-368.372929,-368.363277,-368.362333,-368.408177,9
88996,CC1CN1CC1CCO1,1.9671,82.88,-0.2263,0.0865,0.3128,0.193655,34.577,-404.295536,-404.286019,-404.285075,-404.331108,9
88997,CC1CN1CC1COC1,2.1085,82.74,-0.2282,0.0829,0.3112,0.193748,34.428,-404.29086,-404.28133,-404.280385,-404.326625,9
88998,CC1OC1CC1CCC1,1.6805,86.68,-0.2565,0.0929,0.3494,0.205201,35.639,-388.266758,-388.257157,-388.256212,-388.302226,9
88999,CC1OC1CC1CCO1,2.5023,79.91,-0.244,0.0798,0.3238,0.181324,33.969,-424.190352,-424.180843,-424.179899,-424.2262,9
89000,CC1OC1CC1COC1,3.1648,78.83,-0.2394,0.0827,0.3221,0.181535,33.754,-424.184841,-424.175346,-424.174402,-424.221012,9
89001,CN1CC1CC1CCC1,1.1849,90.43,-0.2197,0.0819,0.3016,0.217623,36.164,-368.369943,-368.36035,-368.359406,-368.405124,9
89002,CN1CC1CC1CCO1,2.7987,83.13,-0.2157,0.0825,0.2982,0.194021,34.371,-404.293831,-404.28452,-404.283576,-404.328653,9
89003,CN1CC1CC1COC1,1.8921,82.64,-0.227,0.075,0.3021,0.193841,34.327,-404.287608,-404.278119,-404.277175,-404.323394,9
89004,OC1CC1CC1CCC1,1.3194,86.17,-0.2512,0.0809,0.3322,0.205833,35.894,-388.260788,-388.251326,-388.250382,-388.295873,9
89005,OC1CC1CC1CCO1,1.4832,79.62,-0.2377,0.081,0.3187,0.182044,34.161,-424.185583,-424.176266,-424.175322,-424.220901,9
89006,OC1CC1CC1COC1,2.5933,78.45,-0.239,0.0748,0.3138,0.182072,34.077,-424.178978,-424.169649,-424.168705,-424.214365,9
89007,OC1CC1OC1CCC1,2.5009,79.25,-0.2353,0.0743,0.3096,0.18168,34.369,-424.182103,-424.172989,-424.172045,-424.217055,9
89008,OC1CC1OC1COC1,2.3612,71.71,-0.244,0.0645,0.3085,0.157692,32.671,-460.097221,-460.088224,-460.087279,-460.13232,9
89009,CC(=O)CCC1CC1O,3.512,79.93,-0.2382,-0.0049,0.2333,0.179286,37.319,-424.230886,-424.220311,-424.219367,-424.268579,9
89010,CC(=O)COC1CC1O,4.9347,73.39,-0.2346,-0.034,0.2006,0.155797,35.027,-460.14777,-460.138083,-460.137139,-460.183103,9
89011,CC(=O)NCC1CC1O,4.7765,77.88,-0.2369,0.0412,0.2781,0.16916,36.515,-440.299835,-440.289402,-440.288458,-440.338013,9
89012,CC(=O)OCC1CC1O,3.0803,71.84,-0.232,0.0018,0.2338,0.157931,34.155,-460.18034,-460.170944,-460.17,-460.21548,9
89013,CC1CC1CCC(C)=O,2.504,87.14,-0.2398,-0.0067,0.2331,0.202894,38.605,-388.308681,-388.297788,-388.296844,-388.346372,9
89014,CC1CC1CCC(N)=O,3.3598,83.59,-0.2421,0.0362,0.2783,0.192868,38.208,-404.379603,-404.368884,-404.36794,-404.417071,9
89015,CC1CC1CNC(C)=O,3.5467,85.33,-0.237,0.0398,0.2768,0.192763,37.807,-404.377489,-404.36672,-404.365776,-404.41577,9
89016,CC1CC1CNC(N)=O,3.5505,80.97,-0.2383,0.061,0.2993,0.182497,37.246,-420.438664,-420.428396,-420.427452,-420.475671,9
89017,CC1CC1COC(C)=O,2.0568,80.56,-0.2615,0.0212,0.2826,0.180153,36.486,-424.256808,-424.246313,-424.245369,-424.294485,9
89018,CC1CC1COC(N)=O,2.4369,76.64,-0.2612,0.0601,0.3214,0.170027,36.041,-440.320736,-440.310665,-440.309721,-440.357461,9
89019,CC1CC1[NH2+]CC([O-])=O,5.2484,75.66,-0.2465,0.0211,0.2676,0.170748,34.607,-440.301198,-440.29172,-440.290776,-440.336597,9
89020,CC1CC1OCC(C)=O,2.9494,80.15,-0.236,-0.0158,0.2202,0.179053,36.872,-424.222064,-424.211654,-424.21071,-424.258932,9
89021,CC1CC1OCC(N)=O,3.5306,76.68,-0.2431,0.0373,0.2804,0.16905,36.405,-440.298486,-440.288301,-440.287357,-440.334954,9
89022,CC1CN1CCC(C)=O,1.8853,84.07,-0.2227,-0.0083,0.2143,0.19101,37.688,-404.343258,-404.332531,-404.331586,-404.380807,9
89023,CC1CN1CCC(N)=O,2.2998,80.51,-0.2199,0.0352,0.2551,0.180881,37.333,-420.414349,-420.403685,-420.402741,-420.452064,9
89024,CC1[NH2+]C1CCC([O-])=O,6.9517,75.7,-0.2384,0.0373,0.2757,0.171153,33.912,-440.308285,-440.299088,-440.298144,-440.343195,9
89025,CC1NC1CNC(C)=O,3.2544,81.95,-0.2382,0.0401,0.2783,0.181681,36.803,-420.422229,-420.411691,-420.410746,-420.460122,9
89026,CC1NC1CNC(N)=O,3.6204,77.78,-0.2373,0.0619,0.2993,0.171471,36.251,-436.483274,-436.473224,-436.47228,-436.519769,9
89027,CC1NC1COC(C)=O,2.8588,77.34,-0.2523,0.0204,0.2727,0.168801,35.652,-440.299693,-440.289344,-440.2884,-440.337124,9
89028,CC1NC1COC(N)=O,2.7755,73.46,-0.2511,0.0586,0.3097,0.158719,35.16,-456.363594,-456.353683,-456.352739,-456.400193,9
89029,CC1OC1CCC(C)=O,1.513,80.25,-0.2445,-0.01,0.2346,0.178829,36.995,-424.236931,-424.226277,-424.225333,-424.274604,9
89030,CC1OC1CCC(N)=O,1.7588,76.64,-0.2459,0.0331,0.279,0.168513,36.714,-440.308165,-440.297492,-440.296548,-440.346205,9
89031,CC1OC1CNC(C)=O,2.2763,78.36,-0.244,0.0341,0.2782,0.168674,36.154,-440.305358,-440.294861,-440.293916,-440.343424,9
89032,CC1OC1CNC(N)=O,2.0936,74.21,-0.2457,0.0575,0.3031,0.158491,35.625,-456.366611,-456.356626,-456.355682,-456.403079,9
89033,CC1OC1COC(C)=O,1.6513,73.72,-0.2677,0.0151,0.2828,0.15591,34.931,-460.182329,-460.172069,-460.171125,-460.219769,9
89034,CC1OC1COC(N)=O,1.1169,69.83,-0.266,0.0541,0.3201,0.145808,34.468,-476.246476,-476.236642,-476.235698,-476.283105,9
89035,CN1CC1CCC(C)=O,1.587,83.64,-0.2233,-0.0114,0.2119,0.191116,37.598,-404.339917,-404.329237,-404.328293,-404.377761,9
89036,CN1CC1CCC(N)=O,2.7277,79.97,-0.2215,0.0311,0.2526,0.181148,37.179,-420.410768,-420.400315,-420.399371,-420.448118,9
89037,CN1CC1CNC(C)=O,2.8289,80.51,-0.2249,0.0326,0.2575,0.181095,36.77,-420.408369,-420.39792,-420.396976,-420.445557,9
89038,CN1CC1CNC(N)=O,3.1498,76.51,-0.2224,0.0568,0.2792,0.170943,36.205,-436.46966,-436.459727,-436.458782,-436.505375,9
89039,CN1CC1COC(C)=O,1.5149,76.74,-0.2292,0.0148,0.244,0.168579,35.371,-440.287419,-440.277277,-440.276333,-440.324388,9
89040,CN1CC1COC(N)=O,2.2744,72.95,-0.2254,0.0564,0.2818,0.158346,35.002,-456.351969,-456.342192,-456.341247,-456.388215,9
89041,NC(=O)CCC1CC1O,3.7941,76.42,-0.24,0.0382,0.2782,0.169136,36.965,-440.301721,-440.291249,-440.290305,-440.339294,9
89042,NC(=O)COC1CC1O,5.9281,69.1,-0.2146,0.0106,0.2252,0.145866,34.686,-476.216652,-476.207226,-476.206282,-476.251324,9
89043,NC(=O)NCC1CC1O,5.2971,71.86,-0.2178,0.0426,0.2604,0.160169,34.884,-456.365283,-456.356159,-456.355215,-456.399234,9
89044,NC(=O)OCC1CC1O,4.0087,68.16,-0.2265,0.0444,0.2708,0.147649,33.812,-476.245942,-476.236885,-476.235941,-476.279932,9
89045,[NH3+]C1CC1CCC([O-])=O,6.5406,75.02,-0.2394,0.0383,0.2777,0.171833,34.08,-440.303514,-440.294506,-440.293562,-440.337835,9
89046,NC1CC1[NH2+]CC([O-])=O,4.0277,71.95,-0.2317,0.0169,0.2486,0.160055,34.138,-456.342464,-456.333165,-456.332221,-456.377635,9
89047,[NH3+]C1CC1OCC([O-])=O,6.1016,69.09,-0.2334,0.0326,0.266,0.146842,32.908,-476.221303,-476.212406,-476.211462,-476.255483,9
89048,OC1CC1[NH2+]CC([O-])=O,5.2161,68.16,-0.2382,0.0262,0.2645,0.146981,33.375,-476.22231,-476.213165,-476.212221,-476.257509,9
89049,CC1CC1CCC1CC1,0.1185,94.09,-0.2565,0.0938,0.3503,0.228589,38.285,-352.336251,-352.326005,-352.325061,-352.372424,9
89050,CC1CC1CCC1CO1,1.6944,86.86,-0.2601,0.0904,0.3505,0.204763,36.476,-388.259318,-388.249353,-388.248409,-388.29537,9
89051,CC1CC1CCN1CC1,1.0452,91.18,-0.2291,0.0909,0.3201,0.216935,37.163,-368.37014,-368.360112,-368.359168,-368.40604,9
89052,CC1CC1COC1CC1,1.0112,87.78,-0.2406,0.0922,0.3328,0.204364,36.779,-388.252685,-388.242694,-388.24175,-388.288777,9
89053,CC1CC1OCC1CC1,0.8273,87.64,-0.2395,0.0931,0.3325,0.204546,36.645,-388.254944,-388.245013,-388.244069,-388.290834,9
89054,CC1CC1OCC1CN1,1.5127,83.08,-0.2392,0.0751,0.3143,0.193395,35.662,-404.29273,-404.28301,-404.282066,-404.328589,9
89055,CC1CC1OCC1CO1,2.2787,80.35,-0.2461,0.0836,0.3297,0.18044,34.931,-424.175816,-424.166105,-424.16516,-424.211783,9
89056,CC1CN1CCC1CC1,1.2093,91.05,-0.2196,0.092,0.3116,0.216667,37.372,-368.370954,-368.360841,-368.359897,-368.407158,9
89057,CC1CN1CCC1CO1,0.5522,83.8,-0.223,0.0945,0.3175,0.192884,35.564,-404.293826,-404.284024,-404.28308,-404.329735,9
89058,CC1CN1CCN1CC1,0.3478,88.04,-0.2212,0.0947,0.3159,0.204964,36.283,-384.404481,-384.394551,-384.393607,-384.440532,9
89059,CC1NC1COC1CC1,1.3839,84.15,-0.2417,0.0797,0.3214,0.193119,35.898,-404.295944,-404.286113,-404.285168,-404.331953,9
89060,CC1OC1CCC1CC1,1.6915,87.26,-0.2567,0.0963,0.353,0.204562,36.663,-388.264326,-388.254321,-388.253376,-388.300466,9
89061,CC1OC1CCC1CO1,2.0535,80.0,-0.2595,0.0969,0.3565,0.180546,34.922,-424.187139,-424.177348,-424.176404,-424.223383,9
89062,CC1OC1CCN1CC1,1.9264,84.35,-0.233,0.0924,0.3254,0.192892,35.539,-404.297892,-404.288104,-404.28716,-404.333759,9
89063,CC1OC1COC1CC1,1.5805,79.58,-0.2377,0.087,0.3247,0.180246,35.244,-424.177789,-424.168068,-424.167124,-424.21368,9
89064,CN1CC1CCC1CC1,1.2663,90.19,-0.22,0.0835,0.3035,0.216803,37.27,-368.36771,-368.357691,-368.356747,-368.403676,9
89065,CN1CC1CCC1CO1,1.4558,83.69,-0.2231,0.0841,0.3073,0.193095,35.411,-404.290343,-404.28063,-404.279686,-404.326057,9
89066,CN1CC1CCN1CC1,1.1548,87.33,-0.2223,0.0787,0.301,0.205132,36.167,-384.401401,-384.391595,-384.390651,-384.437047,9
89067,CN1CC1COC1CC1,1.2634,82.93,-0.2259,0.0804,0.3063,0.192872,35.688,-404.281382,-404.271823,-404.270879,-404.316365,9
89068,OC1CC1CCC1CC1,1.3705,86.86,-0.2516,0.0822,0.3338,0.205082,36.96,-388.258855,-388.248969,-388.248025,-388.294643,9
89069,OC1CC1CCC1CO1,2.1621,79.61,-0.2541,0.0805,0.3346,0.181266,35.151,-424.181714,-424.172111,-424.171167,-424.217341,9
89070,OC1CC1CCN1CC1,1.654,83.96,-0.2275,0.0817,0.3092,0.19335,35.867,-404.292599,-404.282908,-404.281963,-404.328186,9
89071,OC1CC1COC1CC1,1.1795,80.42,-0.2382,0.0792,0.3175,0.180838,35.476,-424.175462,-424.165801,-424.164856,-424.211316,9
89072,OC1CC1OCC1CC1,2.4984,80.08,-0.2353,0.0828,0.3182,0.181144,35.214,-424.176609,-424.167112,-424.166168,-424.212101,9
89073,OC1CC1OCC1CN1,2.6352,75.53,-0.2367,0.0574,0.2941,0.170182,34.149,-440.215447,-440.206175,-440.205231,-440.250516,9
89074,OC1CC1OCC1CO1,3.8348,72.77,-0.2376,0.07,0.3076,0.157041,33.508,-460.09706,-460.087809,-460.086865,-460.132453,9
89075,CC1CC1CCCC#C,0.9355,93.1,-0.2544,0.0589,0.3134,0.203687,38.911,-351.116985,-351.106351,-351.105406,-351.153532,9
89076,CC1CC1CCCC#N,4.3488,87.99,-0.2759,0.0382,0.3141,0.193557,36.75,-367.226084,-367.215841,-367.214897,-367.26245,9
89077,CC1CC1CNCC#N,4.7457,84.62,-0.2407,0.0256,0.2663,0.182406,35.982,-383.257161,-383.247091,-383.246147,-383.293544,9
89078,CC1CC1COCC#C,1.3463,86.93,-0.2529,0.0348,0.2877,0.179472,37.204,-387.027596,-387.017169,-387.016225,-387.064254,9
89079,CC1CC1COCC#N,4.8079,81.88,-0.2776,0.0119,0.2895,0.169215,35.139,-403.133856,-403.123794,-403.12285,-403.170393,9
89080,CC1CC1OCCC#C,0.9125,86.26,-0.247,0.0539,0.301,0.179602,37.28,-387.035909,-387.025569,-387.024624,-387.072212,9
89081,CC1CC1OCCC#N,3.8339,81.23,-0.2603,0.0322,0.2926,0.169352,35.194,-403.143924,-403.13395,-403.133006,-403.180071,9
89082,CC1CN1CCCC#C,1.6948,90.08,-0.2247,0.059,0.2837,0.191707,38.013,-367.151242,-367.140732,-367.139788,-367.187763,9
89083,CC1CN1CCCC#N,4.9628,85.02,-0.235,0.0382,0.2732,0.181579,35.85,-383.260137,-383.250022,-383.249078,-383.296444,9
89084,CC1NC1CNCC#N,3.6692,81.04,-0.2481,0.0212,0.2693,0.170948,35.106,-399.30234,-399.292392,-399.291448,-399.338606,9
89085,CC1NC1COCC#C,1.6726,83.61,-0.2479,0.0339,0.2819,0.168112,36.386,-403.07068,-403.060371,-403.059427,-403.10727,9
89086,CC1NC1COCC#N,4.937,78.52,-0.2579,0.011,0.2688,0.157865,34.314,-419.176824,-419.166887,-419.165943,-419.213253,9
89087,CC1OC1CCCC#C,2.1423,86.19,-0.259,0.0555,0.3145,0.179504,37.345,-387.044714,-387.034273,-387.033329,-387.081376,9
89088,CC1OC1CCCC#N,5.2824,81.06,-0.2702,0.0346,0.3048,0.169393,35.179,-403.153306,-403.143267,-403.142322,-403.189718,9
89089,CC1OC1CNCC#N,2.7689,77.25,-0.2561,0.0151,0.2712,0.158023,34.425,-419.184617,-419.174717,-419.173773,-419.221027,9
89090,CC1OC1COCC#C,2.6845,79.93,-0.2579,0.0295,0.2874,0.155181,35.679,-422.953211,-422.942979,-422.942035,-422.989788,9
89091,CC1OC1COCC#N,2.1478,73.67,-0.2718,0.0058,0.2776,0.145277,33.55,-439.061071,-439.051329,-439.050385,-439.097389,9
89092,CN1CC1CCCC#C,1.3027,89.5,-0.2238,0.0547,0.2785,0.191943,37.876,-367.148116,-367.137711,-367.136767,-367.184374,9
89093,CN1CC1CCCC#N,4.2902,84.45,-0.2323,0.0339,0.2662,0.181826,35.716,-383.256722,-383.24672,-383.245776,-383.292732,9
89094,CN1CC1CNCC#N,4.5731,81.58,-0.2365,0.019,0.2555,0.170408,34.958,-399.289509,-399.279635,-399.27869,-399.325454,9
89095,CN1CC1COCC#C,2.1667,83.26,-0.2269,0.0295,0.2564,0.167768,36.124,-403.05922,-403.049055,-403.048111,-403.095516,9
89096,CN1CC1COCC#N,4.9556,78.32,-0.2365,0.0064,0.2429,0.157498,34.071,-419.164855,-419.155054,-419.15411,-419.201031,9
89097,OC1CC1CCCC#C,1.8167,85.72,-0.2542,0.0603,0.3145,0.180142,37.612,-387.039775,-387.029483,-387.028539,-387.075988,9
89098,OC1CC1CCCC#N,4.7386,80.66,-0.2641,0.0396,0.3038,0.170008,35.445,-403.149057,-403.139157,-403.138213,-403.185097,9
89099,OC1CC1CNCC#N,4.7054,76.96,-0.2315,0.0089,0.2404,0.15952,33.856,-419.181664,-419.172346,-419.171402,-419.216708,9
89100,OC1CC1COCC#C,1.5002,79.4,-0.25,0.0363,0.2863,0.155966,35.895,-422.950501,-422.940421,-422.939476,-422.986824,9
89101,OC1CC1COCC#N,4.8099,74.39,-0.2674,0.0135,0.2809,0.145756,33.799,-439.056937,-439.047245,-439.046301,-439.093051,9
89102,OC1CC1NCCC#N,4.8861,77.66,-0.2246,0.038,0.2626,0.158682,34.767,-419.186635,-419.17693,-419.175986,-419.222342,9
89103,OC1CC1OCCC#C,1.416,78.56,-0.2327,0.0482,0.2809,0.15614,35.861,-422.95596,-422.946073,-422.945128,-422.991773,9
89104,OC1CC1OCCC#N,3.6248,73.56,-0.2429,0.0267,0.2696,0.145855,33.839,-439.06319,-439.053642,-439.052698,-439.09884,9
89105,CC1CC1CCCC=O,2.9325,88.32,-0.2466,-0.0183,0.2283,0.203579,37.672,-388.294658,-388.284005,-388.283061,-388.332017,9
89106,CC1CC1CCNC=O,3.6532,84.78,-0.2475,0.0344,0.2819,0.193662,36.784,-404.367127,-404.356768,-404.355824,-404.4046,9
89107,CC1CC1CCOC=O,4.3351,81.06,-0.2747,0.0104,0.2852,0.180807,35.634,-424.239063,-424.22888,-424.227936,-424.276154,9
89108,CC1CC1COCC=O,3.1521,81.23,-0.2547,-0.0258,0.2289,0.179137,36.203,-424.208829,-424.198301,-424.197357,-424.246353,9
89109,CC1CC1OCCC=O,2.7482,81.55,-0.2519,-0.0259,0.226,0.179351,36.122,-424.212152,-424.201775,-424.200831,-424.249295,9
89110,CC1CN1CCCC=O,3.0562,85.31,-0.2293,-0.0188,0.2105,0.191665,36.76,-404.329187,-404.318689,-404.317744,-404.366388,9
89111,CC1CN1CCNC=O,4.3392,81.26,-0.2277,0.0321,0.2599,0.181532,36.011,-420.401044,-420.390782,-420.389837,-420.438274,9
89112,CC1CN1CCOC=O,4.1963,76.93,-0.2369,0.0145,0.2514,0.169107,34.58,-440.274308,-440.264455,-440.263511,-440.310669,9
89113,CC1NC1COCC=O,3.6311,77.91,-0.2512,-0.0261,0.2251,0.167755,35.398,-440.251873,-440.241453,-440.240509,-440.289354,9
89114,CC1OC1CCCC=O,3.2582,81.35,-0.2492,-0.0207,0.2286,0.179479,36.086,-424.222393,-424.211964,-424.21102,-424.259708,9
89115,CC1OC1CCNC=O,2.8625,77.33,-0.2514,0.0291,0.2804,0.169386,35.341,-440.295157,-440.28495,-440.284006,-440.332356,9
89116,CC1OC1CCOC=N,2.5923,79.43,-0.261,0.0235,0.2844,0.168701,35.147,-440.262662,-440.252371,-440.251426,-440.300218,9
89117,CC1OC1CCOC=O,4.0594,74.19,-0.2745,0.0081,0.2826,0.156639,34.061,-460.166342,-460.156368,-460.155424,-460.203459,9
89118,CC1OC1COCC=O,3.742,74.25,-0.2584,-0.0293,0.2291,0.154833,34.697,-460.134323,-460.123982,-460.123037,-460.171771,9
89119,CN1CC1CCCC=O,2.683,84.72,-0.2284,-0.0216,0.2068,0.191935,36.615,-404.325492,-404.315109,-404.314165,-404.36239,9
89120,CN1CC1CCNC=O,3.901,81.19,-0.2277,0.0297,0.2574,0.181833,35.811,-420.397959,-420.387811,-420.386867,-420.435103,9
89121,CN1CC1CCOC=O,3.1969,78.27,-0.2358,0.0067,0.2425,0.169261,34.522,-440.269387,-440.259522,-440.258578,-440.30572,9
89122,CN1CC1COCC=O,2.8617,77.73,-0.2328,-0.0297,0.2031,0.167431,35.136,-440.240215,-440.229935,-440.228991,-440.277399,9
89123,OC1CC1CCCC=O,3.3824,81.04,-0.2454,-0.0169,0.2285,0.179986,36.382,-424.217515,-424.207196,-424.206252,-424.254592,9
89124,OC1CC1CCNC=O,4.4827,77.78,-0.2471,0.0364,0.2835,0.170224,35.409,-440.289834,-440.279877,-440.278933,-440.326526,9
89125,OC1CC1CCOC=N,4.6766,79.2,-0.2564,0.0261,0.2824,0.1692,35.46,-440.257708,-440.247486,-440.246542,-440.295283,9
89126,OC1CC1CCOC=O,5.4016,74.32,-0.2671,0.0121,0.2792,0.157346,34.275,-460.161594,-460.151813,-460.150869,-460.198038,9
89127,OC1CC1COCC=O,3.7243,73.86,-0.2536,-0.0245,0.229,0.155634,34.89,-460.131697,-460.12152,-460.120576,-460.168812,9
89128,OC1CC1OCCC=O,2.6081,73.32,-0.2463,-0.0273,0.2191,0.155801,34.833,-460.133796,-460.123827,-460.122883,-460.170567,9
89129,CC12CC(O)C1C2C#C,1.9845,82.02,-0.2487,0.0374,0.2861,0.157823,34.761,-385.833077,-385.824214,-385.823269,-385.865965,9
89130,CC12CC(O)C1C2C#N,4.5497,76.36,-0.2684,0.02,0.2884,0.147516,32.708,-401.940674,-401.932133,-401.931189,-401.973463,9
89131,CC1CC2(C)C(C#C)C12,0.995,89.64,-0.2378,0.0496,0.2874,0.180936,36.423,-349.902883,-349.893517,-349.892573,-349.936262,9
89132,CC1CC2(C)C(C#C)N12,1.5191,86.19,-0.2235,0.0309,0.2545,0.168926,35.798,-365.941269,-365.931971,-365.931027,-365.974598,9
89133,CC1CC2(C)C(C#N)C12,4.3535,83.93,-0.2729,0.0319,0.3048,0.170614,34.332,-366.012267,-366.003224,-366.00228,-366.045568,9
89134,CC1CC2(C)C(C#N)N12,3.4779,80.53,-0.2483,0.0107,0.259,0.158678,33.687,-382.048614,-382.039676,-382.038731,-382.081781,9
89135,CC1CC2(O)C(C#C)C12,0.7117,81.99,-0.233,0.0468,0.2799,0.157205,35.323,-385.825493,-385.816402,-385.815458,-385.858634,9
89136,CC1CC2(O)C(C#N)C12,3.1679,76.53,-0.2634,0.0288,0.2922,0.147002,33.146,-401.934436,-401.925728,-401.924784,-401.967403,9
89137,CC1OC2(C)C(C#C)C12,1.7435,82.8,-0.2272,0.0478,0.275,0.156548,35.054,-385.824238,-385.815066,-385.814122,-385.857549,9
89138,CC1OC2(C)C(C#N)C12,4.8844,77.21,-0.2528,0.0288,0.2816,0.14633,32.908,-401.932877,-401.924073,-401.923129,-401.966029,9
89139,CN1CC2(C)C(C#N)C12,3.74,81.3,-0.2178,0.0285,0.2463,0.158622,33.56,-382.043417,-382.034404,-382.03346,-382.076797,9
89140,CN1CC2(N)C(C#N)C12,3.4993,78.14,-0.2171,0.0279,0.245,0.147613,33.312,-398.08491,-398.075977,-398.075033,-398.118217,9
89141,CN1CC2(O)C(C#C)C12,1.3006,79.38,-0.2008,0.0428,0.2436,0.145094,34.602,-401.855724,-401.846648,-401.845704,-401.88895,9
89142,CN1CC2(O)C(C#N)C12,2.4991,73.98,-0.2208,0.0242,0.245,0.135027,32.357,-417.964231,-417.955583,-417.954638,-417.997224,9
89143,NC12CC(O)C1C2C#N,4.505,72.64,-0.2555,0.0202,0.2757,0.136619,32.316,-417.984766,-417.976386,-417.975442,-418.017369,9
89144,OC1CC2(O)C(C#C)C12,2.1213,74.54,-0.2418,0.0346,0.2763,0.134058,33.661,-421.754993,-421.746418,-421.745474,-421.787606,9
89145,OC1CC2(O)C(C#N)C12,3.9557,69.48,-0.2591,0.0335,0.2926,0.123289,31.892,-437.858323,-437.84984,-437.848896,-437.891181,9
89146,CC12CC(O)C1CC2O,2.5409,77.72,-0.2419,0.0592,0.3011,0.182532,34.845,-424.199982,-424.191363,-424.190419,-424.232406,9
89147,CC1CC2(C)C(C)CC12,0.1491,92.58,-0.2524,0.0818,0.3342,0.228454,38.336,-352.346717,-352.336978,-352.336034,-352.38057,9
89148,CC1CC2(C)C(C)OC12,1.6495,85.51,-0.2356,0.0799,0.3154,0.204672,36.636,-388.27578,-388.266287,-388.265343,-388.309592,9
89149,CC1CC2(C)C(O)CC12,1.2317,85.53,-0.2465,0.0757,0.3221,0.204935,37.131,-388.273204,-388.263699,-388.262755,-388.306875,9
89150,CC1CC2(O)C(C)CC12,1.1971,85.28,-0.2398,0.078,0.3177,0.204587,37.39,-388.27335,-388.26374,-388.262795,-388.307202,9
89151,CC1CC2(O)C(C)OC12,2.2619,78.25,-0.2349,0.0669,0.3018,0.180633,35.763,-424.200485,-424.191038,-424.190093,-424.234458,9
89152,CC1CC2(O)C(O)CC12,1.2314,78.18,-0.2431,0.074,0.3171,0.181126,36.131,-424.19971,-424.190389,-424.189445,-424.233286,9
89153,CC1OC2(C)C(C)CC12,1.4689,85.41,-0.2344,0.0792,0.3137,0.20448,36.811,-388.279504,-388.269988,-388.269043,-388.313291,9
89154,CC1CC2C(O)CC12C,1.3228,85.29,-0.2456,0.0753,0.3209,0.204997,37.086,-388.272682,-388.263203,-388.262259,-388.306342,9
89155,CC1CC2C(O)CC12O,1.9635,78.05,-0.2377,0.0719,0.3096,0.181164,36.112,-424.199079,-424.189762,-424.188817,-424.232669,9
89156,CC1CC2N(C)CC12O,0.9412,82.97,-0.2071,0.073,0.2801,0.192948,36.276,-404.307177,-404.297751,-404.296807,-404.340882,9
89157,CC1OC2(C)C(C)OC12,1.2577,78.51,-0.2394,0.0687,0.308,0.180549,35.167,-424.20675,-424.197534,-424.19659,-424.240127,9
89158,CC1OC2(C)C(O)CC12,2.6134,78.61,-0.2339,0.0646,0.2985,0.180728,35.65,-424.199365,-424.189995,-424.189051,-424.233486,9
89159,CC1OC2C(O)CC12C,2.6815,77.72,-0.2429,0.064,0.3069,0.181677,34.803,-424.203225,-424.194278,-424.193333,-424.236739,9
89160,CC1OC2C(O)CC12O,2.0956,70.51,-0.2477,0.055,0.3026,0.158157,33.526,-460.128899,-460.12034,-460.119396,-460.161882,9
89161,CN1CC2(O)C(O)CC12,1.0208,75.67,-0.223,0.0719,0.2949,0.169998,34.505,-440.234333,-440.225462,-440.224518,-440.267372,9
89162,OC1CC2(O)C(O)CC12,2.5198,70.43,-0.2446,0.0555,0.3001,0.158702,33.844,-460.125706,-460.117285,-460.116341,-460.157983,9
89163,CC12CC(O)C1C2C=O,4.0901,77.19,-0.2451,-0.0398,0.2053,0.158519,32.926,-423.014611,-423.006074,-423.00513,-423.047336,9
89164,CC12CC(O)C1N2C=O,3.8022,74.47,-0.2445,-0.0043,0.2402,0.146194,32.747,-439.062595,-439.053828,-439.052884,-439.096036,9
89165,CC1CC2(C)C(C=O)C12,3.5688,84.92,-0.2338,-0.0178,0.216,0.181038,35.276,-387.078894,-387.069524,-387.06858,-387.112874,9
89166,CC1CC2(C)C(C=O)N12,3.5492,81.84,-0.2421,-0.0326,0.2095,0.16906,34.635,-403.115905,-403.106628,-403.105684,-403.149797,9
89167,CC1CC2(C)C1N2C=O,3.8617,82.41,-0.2346,0.0072,0.2417,0.169381,34.286,-403.136173,-403.126994,-403.126049,-403.169955,9
89168,CC1CC2(O)C(C=O)C12,2.779,77.68,-0.2372,-0.0214,0.2158,0.157359,34.139,-423.001228,-422.992153,-422.991209,-423.034919,9
89169,CC1OC2(C)C(C=O)C12,3.5544,77.87,-0.2301,-0.0199,0.2102,0.156819,33.809,-423.00297,-422.993864,-422.99292,-423.036726,9
89170,CN1CC2(C)C(C=O)C12,3.0347,82.88,-0.2176,-0.0188,0.1988,0.169063,34.453,-403.111209,-403.101933,-403.100989,-403.145066,9
89171,CN1CC2(O)C(C=O)C12,1.5071,75.6,-0.2097,-0.0267,0.1829,0.145341,33.412,-439.034472,-439.025396,-439.024451,-439.068068,9
89172,OC1CC2(O)C(C=O)C12,1.2234,68.77,-0.2372,-0.0169,0.2203,0.133658,32.744,-458.927572,-458.918758,-458.917814,-458.960957,9
89173,CC1(C)C2C(O)CC12C,1.4256,86.54,-0.2402,0.0748,0.3149,0.204076,38.732,-388.269457,-388.259509,-388.258565,-388.303157,9
89174,CC1(C)C2C(O)CC12O,1.3927,78.95,-0.2383,0.0693,0.3076,0.180102,37.771,-424.194001,-424.184201,-424.183257,-424.227601,9
89175,CC1(O)C2C(O)CC12C,1.4344,79.43,-0.2412,0.0719,0.3131,0.18025,37.669,-424.196886,-424.187192,-424.186248,-424.23032,9
89176,CC1(O)C2C(O)CC12O,1.4305,71.93,-0.221,0.0643,0.2854,0.156859,36.171,-460.123114,-460.113894,-460.11295,-460.15606,9
89177,CC1CC2(C)C1C2(C)C,0.1495,93.86,-0.237,0.088,0.325,0.227447,39.935,-352.345077,-352.334873,-352.333929,-352.379031,9
89178,CC1CC2(C)C1C2(C)O,1.2333,86.62,-0.2348,0.0747,0.3095,0.203606,38.922,-388.27166,-388.261667,-388.260723,-388.305419,9
89179,CC1CC2(O)C1C2(C)C,1.1889,86.45,-0.2401,0.0729,0.313,0.203607,38.938,-388.270432,-388.260393,-388.259449,-388.304267,9
89180,CC1CC2(O)C1C2(C)O,1.9462,79.09,-0.2265,0.0632,0.2897,0.180329,37.365,-424.196091,-424.186547,-424.185602,-424.229441,9
89181,CC1OC2(C)C1C2(C)C,1.4664,86.77,-0.2236,0.0868,0.3103,0.203058,38.689,-388.271787,-388.261718,-388.260774,-388.305676,9
89182,CC1OC2(C)C1C2(C)O,2.1248,79.58,-0.2261,0.0719,0.2979,0.179222,37.645,-424.196758,-424.186915,-424.185971,-424.230449,9
89183,CN1CC2(O)C1C2(C)C,1.7464,83.89,-0.1973,0.0702,0.2675,0.191716,38.044,-404.297658,-404.2878,-404.286856,-404.331318,9
89184,CN1CC2(O)C1C2(C)O,1.8168,76.38,-0.1944,0.0604,0.2548,0.1681,36.819,-440.223782,-440.214241,-440.213297,-440.25715,9
89185,CC12CC(O)C1CC2=O,1.435,75.37,-0.2405,-0.0202,0.2203,0.157613,33.699,-423.022038,-423.013117,-423.012173,-423.055725,9
89186,CC12CC(O)C1NC2=O,4.0458,72.16,-0.2379,0.0308,0.2687,0.147326,32.559,-439.093348,-439.084743,-439.083799,-439.126417,9
89187,CC12CC(O)C1OC2=N,1.744,72.69,-0.2632,0.0204,0.2836,0.147395,32.018,-439.072183,-439.063867,-439.062923,-439.104914,9
89188,CC12CC(O)C1OC2=O,3.3318,67.64,-0.2721,0.0018,0.2738,0.135436,30.983,-458.976402,-458.968229,-458.967285,-459.009063,9
89189,CC1CC2(C)C1CC2=O,2.9359,82.81,-0.2323,-0.0134,0.219,0.181144,34.876,-387.09658,-387.087417,-387.086473,-387.130554,9
89190,CC1CC2(C)C1NC2=O,3.6429,79.36,-0.2381,0.0339,0.272,0.170828,33.872,-403.16965,-403.160784,-403.15984,-403.202883,9
89191,CC1CC2(C)C1OC2=N,2.6431,80.19,-0.2567,0.0311,0.2878,0.170647,33.551,-403.147146,-403.13837,-403.137426,-403.180322,9
89192,CC1CC2(C)C1OC2=O,4.1151,75.07,-0.2655,0.0132,0.2786,0.158686,32.504,-423.05167,-423.043043,-423.042098,-423.084781,9
89193,CC1CC2(C)N1CC2=O,2.3106,79.16,-0.2246,-0.024,0.2006,0.169479,33.988,-403.131383,-403.122459,-403.121515,-403.164993,9
89194,CC1CC2(N)C1OC2=N,1.613,76.79,-0.2423,0.0259,0.2682,0.159746,33.205,-419.1919,-419.183193,-419.182248,-419.225069,9
89195,CC1CC2(N)C1OC2=O,3.2207,71.62,-0.2415,0.0079,0.2494,0.147778,32.183,-439.095836,-439.087296,-439.086351,-439.128886,9
89196,CC1CC2(O)C1CC2=O,4.1311,75.79,-0.2357,-0.0193,0.2164,0.157407,33.754,-423.017766,-423.008895,-423.007951,-423.051424,9
89197,CC1CC2(O)C1NC2=O,4.8289,72.21,-0.2387,0.0236,0.2623,0.147122,32.692,-439.090004,-439.081462,-439.080518,-439.12292,9
89198,CC1CC2(O)C1OC2=N,1.8114,73.35,-0.2656,0.0162,0.2818,0.146931,32.402,-439.071476,-439.062935,-439.061991,-439.104517,9
89199,CC1CC2(O)C1OC2=O,3.0941,68.16,-0.2652,-0.0034,0.2618,0.135047,31.3,-458.974201,-458.965879,-458.964935,-459.007047,9
89200,CC1NC2(C)C1OC2=N,3.377,76.96,-0.2331,0.0264,0.2595,0.158893,33.142,-419.185045,-419.176371,-419.175426,-419.218039,9
89201,CC1NC2(C)C1OC2=O,4.897,71.78,-0.2371,0.009,0.2461,0.146942,32.108,-439.089229,-439.080704,-439.07976,-439.12215,9
89202,CC1OC2(C)C1CC2=O,3.5404,76.02,-0.2296,-0.0276,0.202,0.157113,33.384,-423.021724,-423.012856,-423.011912,-423.055171,9
89203,CC1OC2(C)C1NC2=N,3.7453,77.71,-0.2308,0.0249,0.2557,0.158563,33.485,-419.187547,-419.178794,-419.177849,-419.220546,9
89204,CC1OC2(C)C1NC2=O,4.1864,72.62,-0.2352,0.016,0.2512,0.146617,32.43,-439.09323,-439.084624,-439.08368,-439.126176,9
89205,CC1OC2(C)C1OC2=N,2.9053,73.5,-0.2556,0.0115,0.2671,0.146352,32.127,-439.070096,-439.061578,-439.060634,-439.102998,9
89206,CC1OC2(C)C1OC2=O,4.0089,68.39,-0.257,-0.0061,0.2509,0.134422,31.079,-458.973467,-458.965108,-458.964163,-459.006277,9
89207,CN1CC2(C)C1CC2=O,3.1273,80.72,-0.2159,-0.0184,0.1975,0.169216,33.959,-403.130397,-403.121343,-403.120399,-403.164064,9
89208,CN1CC2(O)C1CC2=O,4.119,73.69,-0.2204,-0.0268,0.1935,0.145462,32.791,-439.050882,-439.042153,-439.041209,-439.084259,9
89209,NC12CC(O)C1OC2=N,1.1081,69.29,-0.2498,0.0154,0.2651,0.136506,31.662,-455.116921,-455.108692,-455.107748,-455.149616,9
89210,NC12CC(O)C1OC2=O,2.6445,64.22,-0.2504,-0.0033,0.2471,0.124519,30.662,-475.020598,-475.012526,-475.011582,-475.053187,9
89211,OC1CC2(O)C1CC2=O,2.5056,68.56,-0.2438,-0.0256,0.2182,0.133793,32.617,-458.942662,-458.934013,-458.933069,-458.97604,9
89212,OC1CC2(O)C1NC2=N,2.787,70.02,-0.2445,0.0138,0.2583,0.135818,32.221,-455.112497,-455.104196,-455.103252,-455.145123,9
89213,OC1CC2(O)C1NC2=O,5.3808,65.17,-0.2396,0.0205,0.2601,0.123608,31.361,-475.01338,-475.005111,-475.004167,-475.046102,9
89214,OC1CC2(O)C1OC2=N,1.3575,65.92,-0.2658,0.0055,0.2713,0.123663,30.867,-474.995772,-474.987715,-474.986771,-475.02831,9
89215,OC1CC2(O)C1OC2=O,3.9193,61.28,-0.2664,-0.0036,0.2628,0.11133,30.097,-494.893332,-494.885231,-494.884287,-494.926111,9
89216,CC12CC(O)C3CC1C23,1.3917,81.24,-0.2453,0.0766,0.3218,0.183999,32.729,-387.074338,-387.066344,-387.0654,-387.106236,9
89217,CC12CC(O)C3CC1N23,1.9561,77.43,-0.2294,0.0664,0.2958,0.172344,31.94,-403.121124,-403.113188,-403.112244,-403.153065,9
89218,CC12CC(O)C3CN1C23,2.3295,77.55,-0.2218,0.0704,0.2922,0.172198,31.967,-403.113659,-403.105771,-403.104826,-403.145485,9
89219,CC12CC(O)C3OC1C23,2.5137,73.59,-0.2324,0.0682,0.3005,0.160147,30.905,-422.994173,-422.986569,-422.985625,-423.025868,9
89220,CC1CC2(C)C3CC1C23,0.2351,88.49,-0.2443,0.0896,0.3339,0.20755,33.924,-351.149787,-351.141584,-351.14064,-351.18177,9
89221,CC1CC2(C)C3OC1C23,1.6943,81.14,-0.2202,0.0841,0.3042,0.183178,32.574,-387.068363,-387.060304,-387.05936,-387.100369,9
89222,CC1CC2(O)C3CC1C23,1.1259,80.9,-0.2427,0.0772,0.3199,0.183832,32.845,-387.071559,-387.063623,-387.062679,-387.103311,9
89223,CC1CC2(O)C3OC1C23,0.7503,73.51,-0.218,0.0679,0.2859,0.159594,31.39,-422.988968,-422.981249,-422.980305,-423.020641,9
89224,CC1OC2(C)C3CC1C23,1.3228,81.68,-0.2204,0.0919,0.3123,0.183194,32.574,-387.074814,-387.066813,-387.065869,-387.106685,9
89225,CC1OC2(C)C3OC1C23,1.9194,74.5,-0.2131,0.0743,0.2874,0.158793,31.147,-422.988787,-422.981009,-422.980065,-423.02054,9
89226,CN1CC2(C)C3C1CN23,1.2571,81.93,-0.2034,0.0849,0.2883,0.18385,32.281,-383.222233,-383.214238,-383.213294,-383.254088,9
89227,OC1CC2(O)C3CC1C23,1.2192,73.76,-0.2439,0.0712,0.3152,0.160338,31.611,-422.996275,-422.988577,-422.987633,-423.027898,9
89228,OC1CC2(O)C3OC1C23,1.7192,66.08,-0.23,0.0593,0.2893,0.136564,29.697,-458.914797,-458.907545,-458.9066,-458.946139,9
89229,CC12CC(O)C3C1CC23,1.4081,82.24,-0.2569,0.0802,0.3371,0.183909,32.283,-387.057605,-387.049749,-387.048805,-387.089464,9
89230,CC12CC(O)C3C1CN23,1.5198,78.62,-0.2239,0.0697,0.2936,0.172132,31.654,-403.087237,-403.079407,-403.078463,-403.119159,9
89231,CC12CC(O)C3C1OC23,2.9532,74.5,-0.2294,0.0689,0.2984,0.159422,31.156,-422.969437,-422.961735,-422.960791,-423.001228,9
89232,CC1CC2(C)C3CC2C13,0.1645,89.39,-0.2766,0.0957,0.3723,0.207426,33.517,-351.13357,-351.125458,-351.124514,-351.1656,9
89233,CC1CC2(C)C3OC2C13,2.0515,81.54,-0.2266,0.0768,0.3034,0.182938,32.421,-387.045865,-387.03789,-387.036945,-387.077851,9
89234,CC1CC2(O)C3CC2C13,1.4011,81.83,-0.2515,0.0778,0.3294,0.183835,32.375,-387.061102,-387.053254,-387.05231,-387.092886,9
89235,CC1CC2(O)C3CC2N13,1.9631,78.47,-0.2271,0.0699,0.297,0.171903,31.755,-403.094489,-403.08673,-403.085786,-403.12618,9
89236,CC1CC2(O)C3OC2C13,1.6977,73.95,-0.2377,0.0672,0.3049,0.159799,30.764,-422.974178,-422.96669,-422.965746,-423.005749,9
89237,CC1OC2(C)C3CC2C13,1.166,82.29,-0.2318,0.1004,0.3322,0.183148,32.24,-387.062977,-387.055083,-387.054138,-387.094798,9
89238,CC1OC2(C)C3OC2C13,1.3707,74.65,-0.234,0.074,0.308,0.158578,31.131,-422.972148,-422.964398,-422.963454,-423.00392,9
89239,CN1CC2(C)C3OC2C13,1.8991,78.7,-0.2091,0.0748,0.2839,0.171021,31.667,-403.077632,-403.069744,-403.068799,-403.109541,9
89240,CN1CC2(O)C3NC2C13,1.9017,75.15,-0.2093,0.0732,0.2825,0.161008,30.423,-419.129136,-419.12171,-419.120765,-419.160588,9
89241,CN1CC2(O)C3OC2C13,1.3271,71.13,-0.2144,0.0621,0.2765,0.147846,30.082,-439.003986,-438.996562,-438.995618,-439.035478,9
89242,OC1CC2(O)C3CC2C13,1.7242,74.75,-0.25,0.0738,0.3237,0.160336,31.125,-422.985035,-422.977448,-422.976504,-423.016644,9
89243,OC1CC2(O)C3NC2C13,1.8167,70.97,-0.2396,0.0702,0.3098,0.1494,29.862,-439.022032,-439.014801,-439.013857,-439.053386,9
89244,OC1CC2(O)C3OC2C13,2.1392,66.97,-0.2407,0.0641,0.3048,0.136264,29.5,-458.897616,-458.890399,-458.889455,-458.928996,9
89245,CC12CC(O)C1C1CC21,1.2503,81.49,-0.2277,0.0686,0.2963,0.182528,33.768,-387.035679,-387.027413,-387.026469,-387.067734,9
89246,CC12CC(O)C1C1CN21,2.3601,77.87,-0.2176,0.0616,0.2792,0.170846,32.969,-403.075484,-403.067356,-403.066412,-403.107419,9
89247,CC12CC(O)C1C1NC21,3.2527,77.7,-0.2262,0.0665,0.2928,0.171936,32.146,-403.083047,-403.075276,-403.074332,-403.114663,9
89248,CC12CC(O)C1C1OC21,2.8738,73.64,-0.2443,0.0645,0.3087,0.158954,31.65,-422.96625,-422.958473,-422.957529,-422.99794,9
89249,CC12CC(O)C1N1CC21,2.9167,77.92,-0.2172,0.0557,0.273,0.170973,32.908,-403.071653,-403.063498,-403.062554,-403.10363,9
89250,CC1CC2(C)C3CC3C12,0.2473,88.6,-0.2275,0.0832,0.3107,0.206138,35.02,-351.109675,-351.101097,-351.100153,-351.142042,9
89251,CC1CC2(C)C3CN3C12,1.6585,85.03,-0.2172,0.0731,0.2903,0.19454,34.199,-367.145855,-367.137358,-367.136413,-367.178221,9
89252,CC1CC2(C)C3NC3C12,1.6306,85.47,-0.2195,0.0765,0.296,0.19458,34.248,-367.151878,-367.143438,-367.142494,-367.184137,9
89253,CC1CC2(C)C3OC3C12,1.7385,81.35,-0.2482,0.0736,0.3218,0.18176,33.526,-387.037421,-387.029047,-387.028103,-387.069692,9
89254,CC1CC2(O)C3CC3C12,1.1569,81.24,-0.2315,0.0729,0.3044,0.182262,34.048,-387.034258,-387.025879,-387.024935,-387.066468,9
89255,CC1CC2(O)C3CN3C12,2.4858,77.78,-0.2202,0.0613,0.2816,0.170582,33.239,-403.069457,-403.061146,-403.060202,-403.101686,9
89256,CC1CC2(O)C3NC3C12,1.5906,78.04,-0.2231,0.0659,0.289,0.17079,33.224,-403.075862,-403.067641,-403.066697,-403.107946,9
89257,CC1CC2(O)C3OC3C12,0.9615,73.97,-0.2454,0.0648,0.3101,0.158038,32.452,-422.960783,-422.952656,-422.951712,-422.992836,9
89258,CC1OC2(C)C3CC3C12,1.6164,81.58,-0.239,0.0787,0.3177,0.182153,33.506,-387.041889,-387.033575,-387.032631,-387.074063,9
89259,CC1OC2(C)C3CN3C12,0.7457,78.09,-0.2258,0.0627,0.2885,0.170387,32.727,-403.076632,-403.068387,-403.067443,-403.108826,9
89260,CC1OC2(C)C3NC3C12,2.8586,78.54,-0.2262,0.0745,0.3007,0.170383,32.812,-403.078283,-403.070071,-403.069127,-403.110382,9
89261,CC1OC2(C)C3OC3C12,2.7096,74.47,-0.2425,0.0609,0.3034,0.157645,32.038,-422.963391,-422.955268,-422.954324,-422.995469,9
89262,CN1CC2(C)C3OC3C12,1.4887,78.55,-0.2001,0.0639,0.2641,0.170019,32.554,-403.072119,-403.063822,-403.062878,-403.104402,9
89263,CN1CC2(O)C3CC3C12,0.8394,78.37,-0.2002,0.0725,0.2727,0.170448,33.022,-403.071323,-403.063037,-403.062093,-403.103575,9
89264,CN1CC2(O)C3NC3C12,1.089,75.04,-0.1956,0.0659,0.2615,0.159127,32.141,-419.111635,-419.10357,-419.102626,-419.143642,9
89265,CN1CC2(O)C3OC3C12,1.2469,71.07,-0.2056,0.0609,0.2665,0.14634,31.384,-438.995651,-438.987671,-438.986727,-439.027634,9
89266,OC1CC2(O)C3CC3C12,2.0993,74.06,-0.2211,0.0628,0.284,0.158775,32.675,-422.959912,-422.951924,-422.95098,-422.991717,9
89267,OC1CC2(O)C3CN3C12,3.4507,70.71,-0.2201,0.0494,0.2695,0.147007,31.936,-438.995101,-438.987145,-438.9862,-439.026931,9
89268,OC1CC2(O)C3NC3C12,3.2732,70.37,-0.2295,0.0561,0.2857,0.148053,31.157,-439.00661,-438.999048,-438.998104,-439.038067,9
89269,OC1CC2(O)C3OC3C12,2.5467,66.35,-0.2469,0.0555,0.3024,0.135096,30.642,-458.889188,-458.881634,-458.88069,-458.920698,9
89270,CC12CC(O)C1CC=C2,1.5663,82.78,-0.2407,0.0174,0.2581,0.183417,33.507,-387.09555,-387.087249,-387.086305,-387.127938,9
89271,CC12CC(O)C1OC=N2,1.0772,70.71,-0.2542,0.0098,0.264,0.148194,30.94,-439.090012,-439.082087,-439.081143,-439.122319,9
89272,CC1CC2(C)C=CCC12,0.1509,89.88,-0.2319,0.0283,0.2601,0.206775,34.91,-351.168241,-351.159552,-351.158608,-351.201138,9
89273,CC1CC2(C)N=COC12,1.5613,78.06,-0.2412,0.0215,0.2627,0.171488,32.356,-403.165803,-403.157415,-403.156471,-403.198869,9
89274,CC1CC2(O)C=CCC12,1.1774,82.58,-0.2429,0.0187,0.2616,0.182811,33.996,-387.094167,-387.085614,-387.08467,-387.126887,9
89275,CC1OC2(C)C=CCC12,1.6982,82.68,-0.2335,0.0155,0.2491,0.182728,33.473,-387.099634,-387.091198,-387.090253,-387.1322,9
89276,CN1CC2(O)C=CCC12,1.2917,80.93,-0.2084,0.0118,0.2203,0.171265,32.836,-403.133918,-403.125626,-403.124682,-403.166312,9
89277,OC1CC2(O)C=CCC12,2.0737,75.55,-0.25,0.004,0.2541,0.15994,32.277,-423.023278,-423.015328,-423.014384,-423.055268,9
89278,CC12CC(O)C1C(=N)O2,2.9801,72.93,-0.2644,0.0131,0.2775,0.146993,32.28,-439.076081,-439.067721,-439.066777,-439.108827,9
89279,CC12CC(O)C1C(=O)C2,4.1825,75.8,-0.2332,-0.0154,0.2177,0.157438,33.578,-423.019156,-423.010371,-423.009426,-423.052844,9
89280,CC12CC(O)C1C(=O)N2,5.027,72.55,-0.2377,0.0293,0.267,0.146823,32.849,-439.091872,-439.083295,-439.082351,-439.124867,9
89281,CC12CC(O)C1C(=O)O2,3.9097,67.8,-0.2734,-0.0027,0.2707,0.134901,31.388,-458.978949,-458.970665,-458.969721,-459.011769,9
89282,CC1CC2(C)CC(=O)C12,2.9259,82.65,-0.2343,-0.0189,0.2154,0.181043,34.816,-387.09624,-387.087203,-387.086259,-387.129943,9
89283,CC1CC2(C)CC(=O)N12,3.6704,79.17,-0.2331,0.001,0.2342,0.170056,33.71,-403.155148,-403.146413,-403.145468,-403.188193,9
89284,CC1CC2(C)NC(=O)C12,3.7905,79.27,-0.2385,0.0285,0.2671,0.170619,33.954,-403.170154,-403.161365,-403.160421,-403.203264,9
89285,CC1CC2(C)OC(=N)C12,2.9086,80.3,-0.2546,0.0273,0.2819,0.170396,33.679,-403.150176,-403.141448,-403.140504,-403.183299,9
89286,CC1CC2(C)OC(=O)C12,4.2826,75.06,-0.2653,0.0105,0.2758,0.158428,32.631,-423.054709,-423.046148,-423.045204,-423.087741,9
89287,CC1CC2(O)CC(=O)C12,3.1752,75.33,-0.2368,-0.0218,0.215,0.157197,33.812,-423.020672,-423.011842,-423.010898,-423.05423,9
89288,CC1OC2(C)CC(=O)C12,2.1492,75.73,-0.2435,-0.0274,0.2161,0.156899,33.413,-423.025654,-423.016875,-423.015931,-423.058965,9
89289,CN1CC2(C)CC(=O)C12,3.336,80.71,-0.2115,-0.0175,0.194,0.169206,33.962,-403.126932,-403.117945,-403.117001,-403.16049,9
89290,CN1CC2(C)NC(=O)C12,3.446,76.83,-0.21,0.0193,0.2293,0.158907,32.965,-419.202049,-419.193363,-419.192419,-419.235054,9
89291,CN1CC2(C)OC(=N)C12,3.389,78.22,-0.2198,0.0222,0.242,0.158322,32.886,-419.176783,-419.168101,-419.167157,-419.209891,9
89292,CN1CC2(C)OC(=O)C12,4.8135,72.82,-0.225,0.0055,0.2305,0.146367,31.853,-439.080611,-439.072092,-439.071147,-439.113627,9
89293,CN1CC2(O)CC(=O)C12,3.396,73.57,-0.2161,-0.0209,0.1952,0.145386,32.954,-439.050273,-439.041487,-439.040542,-439.083659,9
89294,OC1CC2(O)CC(=O)C12,4.4611,68.56,-0.2361,-0.0181,0.218,0.133548,32.586,-458.943429,-458.934839,-458.933894,-458.977006,9
89295,CC12CC(O)C1C(O)C2,3.2105,77.8,-0.2409,0.0555,0.2964,0.182173,35.219,-424.200978,-424.192073,-424.191128,-424.234122,9
89296,CC1CC2(C)CC(C)C12,0.164,92.52,-0.2536,0.0739,0.3274,0.228626,38.193,-352.341493,-352.331759,-352.330815,-352.375717,9
89297,CC1CC2(C)CC(O)C12,1.6865,84.84,-0.2496,0.0649,0.3145,0.205446,36.835,-388.269352,-388.260038,-388.259094,-388.302786,9
89298,CC1CC2(C)OC(C)C12,1.5784,85.5,-0.2315,0.0758,0.3074,0.204496,36.844,-388.27361,-388.264064,-388.26312,-388.307589,9
89299,CC1CC2(O)CC(C)C12,1.141,85.16,-0.2417,0.0727,0.3144,0.204925,37.172,-388.267177,-388.257692,-388.256748,-388.300932,9
89300,CC1CC2(O)CC(O)C12,1.8207,78.06,-0.2382,0.0637,0.3018,0.181232,36.029,-424.194882,-424.18557,-424.184626,-424.228763,9
89301,CC1OC2(C)CC(O)C12,0.6967,77.91,-0.2398,0.0611,0.3009,0.181117,35.565,-424.200462,-424.191276,-424.190332,-424.233895,9
89302,CC1OC2(C)CN(C)C12,1.9646,83.4,-0.2094,0.0798,0.2892,0.192369,35.99,-404.313011,-404.303548,-404.302604,-404.34673,9
89303,CN1CC2(O)CC(O)C12,1.522,75.5,-0.2223,0.0643,0.2866,0.170167,34.193,-440.239067,-440.230301,-440.229357,-440.272222,9
89304,OC1CC2(O)CC(O)C12,3.4617,70.57,-0.2422,0.0524,0.2946,0.158323,34.234,-460.126269,-460.117555,-460.116611,-460.159257,9
89305,CC12CC(C)(C1)C(O)C2,1.2633,85.69,-0.2567,0.0794,0.3361,0.205727,36.691,-388.296896,-388.287798,-388.286854,-388.329663,9
89306,CC12CC(C)(O1)C(O)C2,2.0314,78.1,-0.2405,0.084,0.3244,0.181963,34.98,-424.227676,-424.218988,-424.218043,-424.260167,9
89307,CC12CC(O)(C1)C(O)C2,2.2224,78.15,-0.2467,0.0684,0.3151,0.182561,35.247,-424.224776,-424.216106,-424.215161,-424.257139,9
89308,CC12CC(O)(C1)CC2O,1.7163,78.11,-0.2465,0.0735,0.32,0.182271,35.492,-424.222559,-424.213765,-424.212821,-424.255056,9
89309,CC1CC2(C)CC1(C)C2,0.0501,92.65,-0.2776,0.0833,0.3609,0.229438,37.806,-352.370191,-352.360933,-352.359989,-352.403016,9
89310,CC1CC2(C)CC1(C)O2,1.4613,85.22,-0.2354,0.0855,0.3208,0.204965,36.746,-388.298607,-388.289402,-388.288458,-388.331537,9
89311,CC1CC2(C)CC1(O)C2,1.3165,85.17,-0.2515,0.0766,0.3281,0.205956,36.606,-388.297707,-388.288729,-388.287785,-388.330301,9
89312,CC1CC2(O)CC1(C)C2,1.3639,84.99,-0.2483,0.0796,0.328,0.205943,36.638,-388.295996,-388.28702,-388.286076,-388.328578,9
89313,CC1CC2(O)CC1(O)C2,1.0537,77.6,-0.2465,0.0738,0.3203,0.182406,35.456,-424.222592,-424.2139,-424.212956,-424.254928,9
89314,CC1OC2(C)CC1(C)C2,1.4259,85.8,-0.2317,0.0857,0.3174,0.204902,36.688,-388.294952,-388.285797,-388.284853,-388.32779,9
89315,CC1OC2(C)CC1(O)C2,1.1301,78.45,-0.2372,0.0651,0.3023,0.181451,35.451,-424.219428,-424.210582,-424.209637,-424.251982,9
89316,OC1CC2(O)CC1(O)C2,3.0309,70.61,-0.2423,0.0644,0.3068,0.15898,34.109,-460.14933,-460.140939,-460.139995,-460.181447,9
89317,CC12CC(N)C1(N2)C#N,6.0664,78.11,-0.2499,0.0131,0.263,0.147894,33.568,-398.10186,-398.092929,-398.091985,-398.135198,9
89318,CC12CC(N)C1(O2)C#N,5.2803,74.66,-0.2474,0.0002,0.2476,0.135113,32.867,-417.983883,-417.975105,-417.974161,-418.017091,9
89319,CC12CC(O)C1(N2)C#C,3.0008,80.33,-0.2389,0.0326,0.2715,0.145516,34.737,-401.877472,-401.868347,-401.867403,-401.910893,9
89320,CC12CC(O)C1(N2)C#N,3.898,74.6,-0.2765,0.0069,0.2834,0.13557,32.371,-417.985728,-417.977094,-417.97615,-418.018851,9
89321,CC12CC(O)C1(O2)C#C,2.2495,76.59,-0.2444,0.014,0.2584,0.132917,33.841,-421.761205,-421.752325,-421.751381,-421.794445,9
89322,CC12CC(O)C1(O2)C#N,4.4364,70.94,-0.2725,-0.0082,0.2643,0.12261,31.766,-437.86463,-437.856104,-437.85516,-437.8977,9
89323,CC12CC1(C#C)C(O)C2,1.9413,84.17,-0.2239,0.0423,0.2662,0.156755,35.67,-385.83221,-385.822907,-385.821963,-385.865744,9
89324,CC12CC1(C#N)C(O)C2,5.4891,78.24,-0.2576,0.0217,0.2792,0.14672,33.417,-401.940185,-401.931279,-401.930335,-401.973529,9
89325,CC1CC2(C)CC12C#C,0.861,91.12,-0.2244,0.0409,0.2653,0.180452,36.946,-349.910294,-349.900737,-349.899793,-349.943991,9
89326,CC1CC2(C)CC12C#N,4.3721,85.13,-0.2597,0.0205,0.2802,0.170486,34.638,-366.018582,-366.009443,-366.008499,-366.052069,9
89327,CC1CC2(C)NC12C#C,1.5006,88.01,-0.2167,0.0318,0.2485,0.169157,36.07,-365.951472,-365.942108,-365.941164,-365.984992,9
89328,CC1CC2(C)NC12C#N,3.6179,82.12,-0.2445,0.011,0.2555,0.158933,33.903,-382.057602,-382.048609,-382.047665,-382.090964,9
89329,CC1CC2(C)OC12C#C,1.8542,83.84,-0.2369,0.0219,0.2588,0.156147,35.432,-385.835516,-385.826216,-385.825272,-385.869051,9
89330,CC1CC2(C)OC12C#N,4.3004,78.09,-0.2685,0.0,0.2685,0.145858,33.345,-401.940112,-401.931164,-401.93022,-401.973494,9
89331,CC1CC2(O)CC12C#C,1.0413,84.23,-0.2137,0.0402,0.2539,0.15664,35.924,-385.831659,-385.822285,-385.821341,-385.865271,9
89332,CC1CC2(O)CC12C#N,4.1843,78.38,-0.2429,0.0197,0.2625,0.146698,33.539,-401.939771,-401.930878,-401.929934,-401.973073,9
89333,CC1NC2(C)CC12C#N,3.6458,82.08,-0.2319,0.0174,0.2493,0.15898,34.073,-382.055705,-382.046695,-382.045751,-382.089083,9
89334,CC1OC2(C)CC12C#C,0.7496,83.93,-0.2261,0.0342,0.2603,0.156168,35.56,-385.832065,-385.822746,-385.821802,-385.865601,9
89335,CC1OC2(C)CC12C#N,3.0629,78.23,-0.2548,0.0123,0.2671,0.146061,33.315,-401.939041,-401.930121,-401.929177,-401.972388,9
89336,CN1CC2(C)CC12C#N,4.6487,82.06,-0.229,0.0087,0.2377,0.158342,33.874,-382.046001,-382.036943,-382.035998,-382.079437,9
89337,CN1CC2(N)CC12C#N,5.6121,78.82,-0.2226,0.0114,0.234,0.147477,33.506,-398.089897,-398.081043,-398.080099,-398.123055,9
89338,CN1CC2(O)CC12C#C,2.1282,81.13,-0.2071,0.0296,0.2366,0.144355,35.179,-401.859243,-401.849802,-401.848858,-401.893336,9
89339,CN1CC2(O)CC12C#N,4.8304,75.28,-0.2293,0.0079,0.2371,0.134469,32.845,-417.965755,-417.956885,-417.955941,-417.999095,9
89340,NC12CC1(C#N)C(O)C2,6.4849,75.17,-0.2447,0.0245,0.2692,0.135836,33.075,-417.984841,-417.97611,-417.975166,-418.017954,9
89341,OC1CC2(O)CC12C#C,0.8757,77.26,-0.2173,0.0397,0.257,0.133083,34.655,-421.756308,-421.747203,-421.746259,-421.789729,9
89342,OC1CC2(O)CC12C#N,2.9636,71.55,-0.2465,0.0144,0.2609,0.123302,32.148,-437.865675,-437.85712,-437.856175,-437.898725,9
89343,CC12CC(O)C1(N2)C=O,2.0517,74.28,-0.2484,-0.0313,0.2171,0.146136,33.226,-439.060895,-439.051956,-439.051012,-439.094472,9
89344,CC12CC(O)C1(O2)C=O,3.6481,71.18,-0.255,-0.0386,0.2164,0.132519,33.101,-458.935062,-458.92597,-458.925026,-458.968788,9
89345,CC12CC1(C=O)C(O)C2,4.0101,77.76,-0.2351,-0.0192,0.2159,0.157278,34.231,-423.014156,-423.005022,-423.004078,-423.047698,9
89346,CC1CC2(C)CC12C=O,2.9472,84.94,-0.2391,-0.0217,0.2173,0.180858,35.474,-387.090981,-387.081602,-387.080658,-387.124657,9
89347,CC1CC2(C)NC12C=O,2.6242,82.06,-0.231,-0.0323,0.1987,0.169653,34.558,-403.133502,-403.124347,-403.123403,-403.166923,9
89348,CC1CC2(C)OC12C=O,3.6573,77.9,-0.2524,-0.0393,0.2131,0.156194,34.179,-423.011845,-423.002593,-423.001649,-423.045609,9
89349,CC1CC2(O)CC12C=O,2.7336,77.83,-0.2275,-0.0234,0.204,0.157434,33.997,-423.014927,-423.00602,-423.005075,-423.048179,9
89350,CC1OC2(C)CC12C=O,1.7662,78.13,-0.2431,-0.0279,0.2152,0.156456,34.156,-423.012584,-423.003387,-423.002443,-423.046259,9
89351,CN1CC2(C)CC12C=O,2.9592,81.76,-0.2213,-0.0259,0.1955,0.168929,34.646,-403.121717,-403.112454,-403.11151,-403.1553,9
89352,CN1CC2(O)CC12C=O,2.7481,75.14,-0.224,-0.0249,0.1991,0.145137,33.542,-439.043548,-439.034491,-439.033547,-439.077334,9
89353,OC1CC2(O)CC12C=O,3.1521,71.05,-0.2319,-0.0253,0.2066,0.133855,32.683,-458.940183,-458.931573,-458.930629,-458.973212,9
89354,CC12CC(C(O)C1)C2=O,2.93,75.35,-0.2342,-0.003,0.2312,0.159184,32.68,-423.035678,-423.027255,-423.026311,-423.068286,9
89355,CC12CC(O)C(N1)C2=O,3.7318,71.87,-0.2429,-0.012,0.2309,0.147575,32.0,-439.073815,-439.065501,-439.064556,-439.106382,9
89356,CC12CC(O)C(O1)C2=O,1.8154,68.23,-0.2512,-0.0223,0.229,0.134996,31.117,-458.95712,-458.949008,-458.948064,-458.989607,9
89357,CC1CC2(C)CC1C2=O,2.8537,82.19,-0.2276,0.0001,0.2277,0.1827,33.916,-387.111539,-387.102832,-387.101888,-387.144425,9
89358,CC1CC2(C)NC1C2=O,3.337,78.57,-0.2359,-0.0083,0.2277,0.171161,33.269,-403.148614,-403.140022,-403.139078,-403.181404,9
89359,CC1CC2(C)OC1C2=O,2.5403,75.03,-0.2424,-0.0107,0.2317,0.158261,32.732,-423.031243,-423.02265,-423.021706,-423.064168,9
89360,CC1CC2(O)CC1C2=O,4.1536,74.98,-0.2298,-0.0043,0.2255,0.159104,32.743,-423.033173,-423.024787,-423.023842,-423.065701,9
89361,CC1OC2(C)CC1C2=O,2.3861,75.72,-0.2218,-0.0151,0.2067,0.158133,32.74,-423.029977,-423.02149,-423.020546,-423.062644,9
89362,CN1CC2(C)CC1C2=O,3.2566,79.54,-0.2097,-0.0059,0.2038,0.170632,33.225,-403.136005,-403.127377,-403.126433,-403.168813,9
89363,CN1CC2(O)CC1C2=O,4.4839,72.34,-0.2143,-0.0112,0.2031,0.14699,32.043,-439.056363,-439.048082,-439.047138,-439.08875,9
89364,OC1CC2(O)CC1C2=O,5.2814,68.17,-0.2313,-0.0039,0.2274,0.135478,31.521,-458.956202,-458.948093,-458.947149,-458.988488,9
89365,CC12CC(O)C(C1)C=C2,1.4272,81.89,-0.2341,0.0188,0.2529,0.184172,33.106,-387.103034,-387.095059,-387.094115,-387.134789,9
89366,CC12CC(O)C(O1)C=C2,1.8958,74.33,-0.2388,0.0048,0.2436,0.160258,31.453,-423.029662,-423.022029,-423.021085,-423.061244,9
89367,CC1CC2(C)CC1C=C2,0.1921,89.23,-0.2315,0.0229,0.2544,0.207698,34.313,-351.17827,-351.170039,-351.169095,-351.210194,9
89368,CC1CC2(C)OC1C=C2,1.4677,81.64,-0.2421,0.0133,0.2554,0.183524,32.979,-387.103115,-387.09507,-387.094125,-387.134977,9
89369,CC1CC2(O)CC1C=C2,1.2316,81.72,-0.2369,0.0148,0.2516,0.18424,33.071,-387.103754,-387.095862,-387.094918,-387.135367,9
89370,CC1OC2(C)CC1C=C2,1.2331,82.39,-0.2324,0.0116,0.244,0.183297,33.056,-387.104083,-387.096062,-387.095118,-387.135844,9
89371,CC1OC2(C)OC1C=C2,1.4062,74.68,-0.2394,0.0023,0.2417,0.15902,31.727,-423.031564,-423.023709,-423.022765,-423.063297,9
89372,OC1CC2(O)CC1C=C2,2.3055,74.5,-0.2318,0.0217,0.2536,0.160511,31.95,-423.027329,-423.019623,-423.018679,-423.058832,9
89373,CC12CC(O)CC1(C)N2,1.5785,82.23,-0.225,0.0772,0.3022,0.194018,36.688,-404.349664,-404.340316,-404.339372,-404.382945,9
89374,CC12CC(O)CC1(C)O2,1.255,78.27,-0.2467,0.0761,0.3227,0.181005,36.167,-424.238259,-424.228897,-424.227952,-424.271695,9
89375,CC12CC1(C)CC(O)C2,1.2654,85.54,-0.2495,0.0784,0.3279,0.205456,37.4,-388.302703,-388.293234,-388.29229,-388.336045,9
89376,CC12CC1(O)CC(O)C2,2.3911,78.36,-0.2469,0.0748,0.3218,0.181913,36.204,-424.226724,-424.217566,-424.216622,-424.259757,9
89377,CC1CC2(C)CC2(C)C1,0.2303,92.43,-0.2466,0.0813,0.3279,0.228985,38.575,-352.375319,-352.36557,-352.364626,-352.408937,9
89378,CC1CC2(C)CC2(C)O1,1.2737,85.67,-0.2198,0.0825,0.3023,0.204385,37.354,-388.300534,-388.290854,-388.28991,-388.334647,9
89379,CC1CC2(C)CC2(O)C1,1.5165,85.21,-0.2311,0.0699,0.301,0.205211,37.357,-388.298976,-388.289497,-388.288553,-388.332605,9
89380,CC1CC2(C)OC2(C)C1,1.8146,85.19,-0.2453,0.0846,0.3299,0.204673,37.215,-388.313905,-388.304362,-388.303418,-388.347366,9
89381,CC1CC2(O)CC2(C)O1,1.9793,78.56,-0.2223,0.0761,0.2984,0.180634,36.219,-424.223941,-424.214481,-424.213537,-424.258847,9
89382,CC1CC2(O)CC2(O)C1,2.2268,77.47,-0.2309,0.0661,0.2971,0.181783,36.133,-424.223573,-424.214476,-424.213532,-424.256561,9
89383,CC1OC2(C)CC2(C)O1,1.1838,78.86,-0.2337,0.0842,0.3179,0.1801,35.947,-424.229383,-424.220022,-424.219078,-424.262843,9
89384,OC1CC2(O)CC2(O)C1,3.121,70.62,-0.2302,0.0655,0.2957,0.158549,34.62,-460.151759,-460.143126,-460.142182,-460.184161,9
89385,CC12CC(O)C(=O)C1N2,2.1325,72.72,-0.236,-0.0335,0.2025,0.148171,31.991,-439.09217,-439.083858,-439.082914,-439.124816,9
89386,CC12CC(O)C(=O)C1O2,3.381,68.57,-0.2463,-0.0394,0.2069,0.134528,31.603,-458.969603,-458.961223,-458.960279,-459.002656,9
89387,CC12CC1C(=O)C(O)C2,2.2193,75.92,-0.2322,-0.0205,0.2116,0.159286,32.981,-423.048623,-423.040131,-423.039187,-423.081421,9
89388,CC12CN1C(=O)C(O)C2,3.5267,71.95,-0.2517,-0.0212,0.2305,0.147256,32.132,-439.094536,-439.086198,-439.085254,-439.127267,9
89389,CC1CC2(C)CC2C1=O,3.1659,82.66,-0.2308,-0.0086,0.2222,0.18249,34.466,-387.124534,-387.11561,-387.114666,-387.157915,9
89390,CC1CC2(C)CN2C1=O,3.8126,78.8,-0.2435,-0.005,0.2385,0.170673,33.534,-403.172377,-403.163598,-403.162653,-403.205707,9
89391,CC1CC2(C)NC2C1=O,3.5743,79.25,-0.2263,-0.0159,0.2104,0.171132,33.669,-403.165514,-403.156779,-403.155834,-403.198568,9
89392,CC1CC2(C)OC2C1=O,3.1964,75.43,-0.2364,-0.0282,0.2081,0.158284,32.986,-423.0501,-423.041418,-423.040473,-423.083192,9
89393,CC1CC2(O)CC2C1=O,3.7841,75.24,-0.2345,-0.0132,0.2213,0.158706,33.389,-423.046475,-423.037814,-423.03687,-423.079593,9
89394,CC1OC2(C)CC2C1=O,2.2896,76.17,-0.2384,-0.0205,0.2179,0.157705,33.314,-423.045924,-423.037168,-423.036224,-423.079209,9
89395,CN1CC2(C)CC2C1=O,3.8165,80.44,-0.2321,0.0317,0.2638,0.171616,33.27,-403.192108,-403.183296,-403.182352,-403.22526,9
89396,CN1CC2(C)CN2C1=O,4.7289,76.73,-0.2416,0.0351,0.2767,0.159749,32.393,-419.234906,-419.226197,-419.225253,-419.268063,9
89397,CN1CC2(C)NC2C1=O,4.2859,77.03,-0.2292,0.0234,0.2525,0.160147,32.518,-419.230505,-419.221837,-419.220893,-419.263548,9
89398,CN1CC2(C)OC2C1=O,4.1875,73.09,-0.2392,0.0096,0.2488,0.147169,31.946,-439.113944,-439.105289,-439.104344,-439.147063,9
89399,CN1CC2(O)CC2C1=O,4.3585,73.18,-0.2354,0.0266,0.2621,0.147822,32.199,-439.112914,-439.104376,-439.103431,-439.145806,9
89400,OC1CC2(O)CC2C1=O,2.6298,68.5,-0.2359,-0.0249,0.211,0.135499,31.896,-458.970409,-458.962175,-458.961231,-459.00297,9
89401,CC12CC(O)C(O)C1N2,1.8496,73.96,-0.237,0.0504,0.2874,0.171606,34.181,-440.269505,-440.260616,-440.259672,-440.303005,9
89402,CC12CC(O)C(O)C1O2,3.1263,70.21,-0.2485,0.0767,0.3253,0.159455,32.827,-460.163886,-460.155669,-460.154725,-460.196093,9
89403,CC12CC1C(O)C(O)C2,1.6953,77.51,-0.2535,0.0705,0.3239,0.183239,34.885,-424.230621,-424.221867,-424.220923,-424.263341,9
89404,CC1C(O)CC2(C)CN12,2.4079,81.8,-0.2215,0.0673,0.2888,0.194204,36.024,-404.341573,-404.332436,-404.331492,-404.374561,9
89405,CC1C2CC2(C)CC1O,1.441,85.33,-0.2522,0.0706,0.3228,0.206,36.8,-388.300998,-388.291743,-388.290799,-388.334072,9
89406,CC1C2CC2(O)CC1O,2.1767,77.83,-0.2367,0.0663,0.303,0.1823,35.657,-424.223799,-424.21486,-424.213916,-424.256571,9
89407,CC1C2NC2(C)CC1O,3.3169,81.76,-0.2406,0.0693,0.3099,0.195258,35.28,-404.352251,-404.343433,-404.342489,-404.384976,9
89408,CC1C2OC2(C)CC1O,2.7648,77.79,-0.2537,0.0821,0.3358,0.182307,34.8,-424.237374,-424.228555,-424.227611,-424.270176,9
89409,CC1CC2(C)CC2C1C,0.2759,91.83,-0.2491,0.0756,0.3247,0.229417,38.112,-352.368157,-352.358596,-352.357652,-352.401805,9
89410,CC1CC2(C)CC2C1O,1.4316,85.02,-0.2507,0.066,0.3167,0.205972,36.751,-388.29668,-388.287412,-388.286468,-388.330045,9
89411,CC1CC2(C)NC2C1O,3.0796,81.41,-0.2398,0.0649,0.3047,0.194982,35.46,-404.345798,-404.336831,-404.335887,-404.37905,9
89412,CC1CC2(C)OC2C1C,1.8101,84.84,-0.2494,0.0783,0.3276,0.205263,36.637,-388.301113,-388.291708,-388.290763,-388.334883,9
89413,CC1CC2(C)OC2C1O,2.6102,77.58,-0.2491,0.0717,0.3209,0.182115,34.94,-424.230397,-424.221437,-424.220493,-424.263714,9
89414,CC1CC2(O)CC2C1C,1.0807,84.44,-0.2493,0.0769,0.3262,0.2058,36.968,-388.291175,-388.28193,-388.280986,-388.324474,9
89415,CC1CC2(O)CC2C1O,1.3155,77.65,-0.2502,0.0648,0.315,0.18221,35.682,-424.21978,-424.210774,-424.20983,-424.252937,9
89416,CC1OC2(C)CC2C1C,1.2614,85.0,-0.2212,0.0799,0.3011,0.205087,36.873,-388.294548,-388.285154,-388.28421,-388.328051,9
89417,CC1OC2(C)CC2C1O,1.5182,78.15,-0.2357,0.0704,0.3061,0.181221,35.752,-424.222341,-424.213029,-424.212085,-424.256022,9
89418,OC1CC2(O)CC2C1O,1.1656,70.62,-0.2494,0.0532,0.3026,0.159568,33.665,-460.151974,-460.143605,-460.142661,-460.184272,9
89419,CC12CC(O)C=CC1N2,2.5218,80.39,-0.222,-0.0063,0.2158,0.17255,33.206,-403.141676,-403.133396,-403.132452,-403.173843,9
89420,CC12CC(O)C=CC1O2,2.8872,75.89,-0.2449,-0.0101,0.2348,0.159965,32.187,-423.028947,-423.020938,-423.019994,-423.060899,9
89421,CC12CC1C=CC(O)C2,1.0984,84.21,-0.229,0.0083,0.2373,0.183535,34.255,-387.096215,-387.087678,-387.086734,-387.128628,9
89422,CC1CC2(C)CC2C=C1,0.3113,91.19,-0.2208,0.0264,0.2472,0.207157,35.461,-351.167987,-351.15921,-351.158265,-351.200631,9
89423,CC1CC2(C)NC2C=C1,1.5637,87.71,-0.2246,0.0181,0.2427,0.1957,34.64,-367.213418,-367.20481,-367.203866,-367.245886,9
89424,CC1CC2(C)OC2C=C1,1.7526,83.53,-0.2364,0.0041,0.2404,0.18281,34.037,-387.100254,-387.091674,-387.09073,-387.132776,9
89425,CC1CC2(O)CC2C=C1,1.2877,84.39,-0.2299,0.0206,0.2505,0.183047,34.403,-387.092471,-387.08392,-387.082975,-387.125133,9
89426,CC1OC2(C)CC2C=C1,0.8619,84.55,-0.2181,0.0188,0.2369,0.182099,34.486,-387.088684,-387.07995,-387.079005,-387.121627,9
89427,OC1CC2(O)CC2C=C1,0.3103,76.9,-0.2372,0.0158,0.253,0.159415,33.282,-423.015757,-423.007417,-423.006473,-423.048268,9
89428,CC12CC(O)C3C(O1)C23,2.6174,73.14,-0.2343,0.0775,0.3118,0.160094,30.918,-422.999781,-422.992314,-422.99137,-423.031166,9
89429,CC12CC3C(C(O)C1)N23,2.0435,77.35,-0.2302,0.0675,0.2977,0.172239,31.912,-403.121797,-403.113954,-403.113009,-403.153533,9
89430,CC12CC3C(C13)C(O)C2,1.3608,81.13,-0.2483,0.0775,0.3258,0.183983,32.658,-387.074703,-387.066812,-387.065868,-387.106408,9
89431,CC12CN3C(C13)C(O)C2,3.093,77.38,-0.2225,0.0666,0.2892,0.172326,31.807,-403.11015,-403.102364,-403.10142,-403.141793,9
89432,CC1CC2(C)CC3C1C23,0.275,88.08,-0.2472,0.0892,0.3364,0.207374,34.04,-351.148975,-351.140726,-351.139781,-351.181022,9
89433,CC1CC2(C)CC3C2N13,1.3585,84.55,-0.2306,0.0895,0.3201,0.195514,33.208,-367.189128,-367.181004,-367.18006,-367.221081,9
89434,CC1CC2(C)CN3C1C23,1.8313,84.31,-0.2199,0.083,0.3029,0.195727,33.201,-367.185315,-367.177164,-367.17622,-367.217311,9
89435,CC1CC2(C)OC3C1C23,1.6159,80.69,-0.2197,0.0872,0.3069,0.183037,32.694,-387.071871,-387.063868,-387.062923,-387.103748,9
89436,CC1CC2(O)CC3C1C23,1.1021,80.61,-0.2417,0.0774,0.319,0.183707,32.948,-387.074199,-387.066193,-387.065249,-387.106048,9
89437,CC1CC2(O)CC3C2N13,2.0524,77.1,-0.2324,0.0723,0.3048,0.171859,32.096,-403.113313,-403.105441,-403.104496,-403.145054,9
89438,CC1CC2(O)CN3C1C23,2.4777,76.94,-0.2189,0.0691,0.288,0.171931,32.166,-403.10978,-403.101834,-403.10089,-403.141634,9
89439,CC1OC2(C)CC3C1C23,1.3874,81.42,-0.2321,0.0924,0.3245,0.183078,32.701,-387.077203,-387.069199,-387.068255,-387.109059,9
89440,CC1OC2(C)CN3C1C23,0.7618,77.64,-0.2271,0.0849,0.312,0.171339,31.896,-403.111574,-403.103656,-403.102712,-403.143403,9
89441,CN1CC2(C)OC3C1C23,2.1693,78.37,-0.1962,0.0835,0.2797,0.170917,31.918,-403.098155,-403.090199,-403.089255,-403.130134,9
89442,OC1CC2(O)CC3C1C23,1.6494,73.73,-0.2434,0.069,0.3125,0.160239,31.612,-422.999777,-422.992093,-422.991149,-423.031341,9
89443,OC1CC2(O)CN3C1C23,3.4747,70.1,-0.221,0.0577,0.2787,0.148462,30.812,-439.034431,-439.026825,-439.025881,-439.065968,9
89444,CC12CC(O)C1C=CC2,1.7027,82.54,-0.2367,0.0141,0.2508,0.183293,33.552,-387.096649,-387.08832,-387.087376,-387.129156,9
89445,CC12CC(O)C1N=CO2,2.2825,70.76,-0.2494,0.0043,0.2536,0.148235,30.832,-439.093877,-439.086008,-439.085064,-439.126054,9
89446,CC1CC2(C)CC=CC12,0.1275,90.25,-0.2327,0.0267,0.2594,0.206615,34.927,-351.170263,-351.161589,-351.160645,-351.203001,9
89447,CC1CC2(C)OC=NC12,1.7214,78.16,-0.2406,0.0211,0.2617,0.171555,32.317,-403.167491,-403.159198,-403.158254,-403.200094,9
89448,CC1CC2(O)CC=CC12,1.2628,83.06,-0.2355,0.0234,0.2589,0.182845,33.904,-387.095683,-387.0872,-387.086256,-387.128342,9
89449,CC1OC2(C)CC=CC12,1.4087,83.14,-0.2383,0.0199,0.2582,0.182562,33.472,-387.102121,-387.093677,-387.092733,-387.134684,9
89450,CN1CC2(O)CC=CC12,1.1401,80.71,-0.2067,0.0198,0.2265,0.170814,33.053,-403.12809,-403.11961,-403.118665,-403.160976,9
89451,OC1CC2(O)CC=CC12,2.3557,75.46,-0.2401,0.0105,0.2506,0.159471,32.562,-423.021724,-423.01357,-423.012626,-423.054185,9
89452,CC12CC(O)C1(C)CO2,1.7,77.77,-0.2413,0.0582,0.2995,0.180315,36.129,-424.201675,-424.192174,-424.19123,-424.235619,9
89453,CC12CC(O)C1(O)CO2,2.2583,70.9,-0.2396,0.055,0.2946,0.157178,34.312,-460.131865,-460.122789,-460.121845,-460.165558,9
89454,CC12CCC1(C)C(O)C2,1.1948,85.23,-0.242,0.0774,0.3194,0.204393,37.542,-388.275544,-388.265945,-388.265,-388.309403,9
89455,CC12CCC1(O)C(O)C2,2.4427,78.04,-0.2264,0.0657,0.2922,0.181081,36.051,-424.207542,-424.19824,-424.197296,-424.241289,9
89456,CC12CCC1(O)CC2O,2.0931,77.8,-0.2472,0.0684,0.3156,0.180801,36.446,-424.202474,-424.193064,-424.19212,-424.236225,9
89457,CC12COC1(C)C(O)C2,2.1434,78.14,-0.2392,0.0666,0.3058,0.180262,36.137,-424.202278,-424.192752,-424.191807,-424.236202,9
89458,CC12OCC1(O)CC2O,2.9035,70.8,-0.2355,0.0528,0.2883,0.156588,35.065,-460.126325,-460.116971,-460.116027,-460.160277,9
89459,CC1CC2(C)CCC12C,0.16,92.28,-0.2487,0.0794,0.3281,0.227972,38.802,-352.350525,-352.340647,-352.339703,-352.384473,9
89460,CC1CC2(C)CCC12O,1.1793,85.18,-0.2399,0.0769,0.3168,0.204042,37.893,-388.278023,-388.268176,-388.267232,-388.312227,9
89461,CC1CC2(C)COC12C,1.6667,85.16,-0.2359,0.0778,0.3137,0.20411,37.176,-388.279096,-388.269407,-388.268462,-388.312983,9
89462,CC1CC2(C)OCC12C,1.7705,85.06,-0.2343,0.0787,0.3131,0.204026,37.221,-388.277188,-388.267493,-388.266549,-388.311284,9
89463,CC1CC2(C)OCC12O,2.3538,78.03,-0.2364,0.0641,0.3005,0.180021,36.324,-424.202688,-424.192971,-424.192027,-424.23716,9
89464,CC1CC2(O)CCC12C,1.1239,85.17,-0.241,0.081,0.322,0.204128,37.845,-388.277362,-388.267582,-388.266638,-388.311372,9
89465,CC1CC2(O)CCC12O,2.0996,78.15,-0.2337,0.076,0.3097,0.180178,36.901,-424.200848,-424.191144,-424.190199,-424.234921,9
89466,CC1CC2(O)COC12C,2.276,77.96,-0.2372,0.0641,0.3013,0.180432,36.052,-424.204892,-424.195432,-424.194488,-424.23867,9
89467,CC1OC2(C)CCC12C,1.5724,85.22,-0.2325,0.0809,0.3134,0.20395,37.342,-388.282232,-388.272579,-388.271635,-388.316059,9
89468,CC1OC2(C)CCC12O,2.1655,78.22,-0.2339,0.0658,0.2997,0.18042,36.127,-424.209052,-424.199691,-424.198747,-424.242586,9
89469,CC1OC2(C)COC12C,1.5116,78.28,-0.2377,0.0695,0.3071,0.180006,35.755,-424.208516,-424.199077,-424.198133,-424.242074,9
89470,CN1CC2(C)OCC12C,2.2306,82.4,-0.2036,0.0737,0.2773,0.19208,36.455,-404.310049,-404.30047,-404.299525,-404.343744,9
89471,OC1CC2(O)CCC12O,2.4026,70.66,-0.2373,0.0618,0.2991,0.156764,35.623,-460.126389,-460.117015,-460.116071,-460.16005,9
89472,CC12CC(O)C(CO1)C2,1.1605,76.89,-0.2414,0.0695,0.311,0.184037,33.047,-424.244174,-424.236053,-424.235109,-424.276293,9
89473,CC12CC(O)C(CO1)O2,2.1567,69.77,-0.2471,0.0671,0.3142,0.160061,31.577,-460.176088,-460.168144,-460.167199,-460.208111,9
89474,CC12CCC(C1)C(O)C2,1.2917,84.08,-0.2565,0.0771,0.3337,0.208147,34.448,-388.321525,-388.313175,-388.312231,-388.35375,9
89475,CC12CCC(O1)C(O)C2,1.9067,76.57,-0.2461,0.0714,0.3175,0.184543,32.703,-424.252482,-424.244503,-424.243559,-424.284495,9
89476,CC12COC(C1)C(O)C2,2.1929,77.04,-0.2401,0.0735,0.3136,0.184035,33.034,-424.241756,-424.233593,-424.232649,-424.273865,9
89477,CC12COC(O1)C(O)C2,1.1598,69.76,-0.2451,0.0723,0.3174,0.160089,31.465,-460.174312,-460.166383,-460.165439,-460.206348,9
89478,CC1CC2(C)CC1CO2,1.5307,84.46,-0.233,0.0796,0.3126,0.207543,34.26,-388.318729,-388.310354,-388.30941,-388.350999,9
89479,CC1CC2(C)CCC1C2,0.1056,91.16,-0.2776,0.076,0.3536,0.231793,35.631,-352.394415,-352.385808,-352.384863,-352.426892,9
89480,CC1CC2(C)CCC1O2,1.3215,83.79,-0.2467,0.0777,0.3244,0.207783,34.26,-388.324007,-388.315578,-388.314634,-388.356489,9
89481,CC1CC2(C)COC1C2,1.6026,84.19,-0.2359,0.0785,0.3144,0.207651,34.158,-388.317457,-388.309085,-388.30814,-388.349691,9
89482,CC1CC2(C)COC1O2,1.7608,76.69,-0.249,0.0813,0.3303,0.183894,32.59,-424.251051,-424.242908,-424.241964,-424.283207,9
89483,CC1CC2(C)OCC1O2,1.5654,76.88,-0.2462,0.0841,0.3303,0.183632,32.755,-424.251571,-424.243381,-424.242436,-424.283859,9
89484,CC1CC2(O)CCC1C2,1.3118,83.62,-0.25,0.0763,0.3263,0.208211,34.539,-388.319794,-388.311434,-388.31049,-388.352053,9
89485,CC1CC2(O)COC1C2,1.032,76.82,-0.2424,0.0653,0.3077,0.184007,33.024,-424.241254,-424.233161,-424.232217,-424.273251,9
89486,CC1OC2(C)CC1CO2,2.121,77.44,-0.2407,0.0877,0.3284,0.183611,32.687,-424.252218,-424.244137,-424.243193,-424.284279,9
89487,CC1OC2(C)CCC1C2,1.3516,84.55,-0.231,0.0817,0.3127,0.207407,34.391,-388.323233,-388.314838,-388.313894,-388.35549,9
89488,CC1OC2(C)CCC1O2,1.4214,76.99,-0.2427,0.0855,0.3282,0.183555,32.86,-424.256169,-424.248,-424.247056,-424.288334,9
89489,CC1OC2(C)COC1C2,1.3012,77.6,-0.2366,0.0876,0.3242,0.183365,32.852,-424.243825,-424.235684,-424.23474,-424.275853,9
89490,OC1CC2(O)CCC1C2,1.4917,76.56,-0.2457,0.0704,0.316,0.184777,33.297,-424.245993,-424.237907,-424.236963,-424.277999,9
89491,OC1CC2(O)COC1C2,2.6461,69.87,-0.2402,0.0584,0.2986,0.160246,31.913,-460.161462,-460.153533,-460.152589,-460.193435,9
89492,CC12CC(O)C=C1CO2,1.5246,76.99,-0.2459,-0.0089,0.237,0.159037,32.589,-422.992568,-422.984276,-422.983332,-423.025008,9
89493,CC12CCC1=CC(O)C2,2.1312,84.62,-0.2355,0.0077,0.2432,0.182974,34.168,-387.076338,-387.067773,-387.066829,-387.109,9
89494,CC1CC2(C)CCC2=C1,0.3543,92.67,-0.22,0.0229,0.2429,0.20624,35.437,-351.151095,-351.142269,-351.141325,-351.183958,9
89495,CC1CC2(C)COC2=N1,3.6065,79.72,-0.2439,0.0177,0.2617,0.171455,32.657,-403.136082,-403.127751,-403.126807,-403.168522,9
89496,CC1CC2(C)OCC2=C1,1.459,85.01,-0.2336,0.0066,0.2402,0.182251,33.92,-387.068686,-387.060092,-387.059148,-387.101391,9
89497,CC1CC2(O)CCC2=C1,1.3945,85.65,-0.2307,0.0081,0.2388,0.18231,34.491,-387.076027,-387.067295,-387.066351,-387.108952,9
89498,CC1CC2(O)CNC2=N1,2.2138,77.32,-0.2273,0.0123,0.2396,0.160175,32.52,-419.184769,-419.176528,-419.175584,-419.217146,9
89499,CC1CC2(O)COC2=N1,2.4439,72.9,-0.2465,-0.0003,0.2461,0.147544,31.62,-439.057697,-439.049578,-439.048634,-439.090017,9
89500,CC1OC2(C)CCC2=C1,1.2034,85.73,-0.2244,0.0097,0.2341,0.181933,34.107,-387.076545,-387.067914,-387.06697,-387.109332,9
89501,OC1CC2(O)CCC2=C1,0.3635,78.27,-0.2356,0.0114,0.247,0.159006,33.143,-422.999414,-422.991022,-422.990078,-423.03205,9
89502,CC12CC(O)C1=CCC2,1.695,84.89,-0.2321,-0.0011,0.231,0.182412,34.485,-387.072229,-387.063351,-387.062406,-387.105443,9
89503,CC12CC(O)C1=CCO2,1.8349,78.4,-0.2276,-0.0034,0.2242,0.158589,32.687,-422.993292,-422.984952,-422.984007,-423.025699,9
89504,CC1CC2(C)CCC=C12,0.3917,92.2,-0.2193,0.0249,0.2443,0.206267,35.437,-351.153,-351.144104,-351.14316,-351.185931,9
89505,CC1CC2(C)OCC=C12,1.4643,85.22,-0.2237,0.0105,0.2341,0.182074,33.985,-387.073499,-387.064816,-387.063872,-387.106306,9
89506,CC1CC2(O)CCC=C12,1.5297,85.32,-0.2278,0.0176,0.2455,0.182496,34.347,-387.078326,-387.069616,-387.068672,-387.111228,9
89507,CC1OC2(C)CCC=C12,1.3019,84.68,-0.2326,0.0088,0.2415,0.18209,34.067,-387.075537,-387.066841,-387.065896,-387.108347,9
89508,CN1CC2(O)CCN=C12,1.4057,77.71,-0.2178,0.0136,0.2315,0.159657,32.518,-419.177686,-419.16906,-419.168116,-419.210709,9
89509,OC1CC2(O)CCC=C12,1.9459,78.47,-0.2277,0.0123,0.24,0.15896,33.15,-423.001057,-422.992592,-422.991647,-423.033791,9
89510,CC12CC(O)C1CCC2,1.5929,83.88,-0.2512,0.0616,0.3128,0.207108,35.252,-388.302477,-388.29374,-388.292795,-388.33537,9
89511,CC12CC(O)C1CCO2,0.4602,76.91,-0.2452,0.0566,0.3018,0.182833,33.874,-424.227701,-424.219104,-424.21816,-424.260691,9
89512,CC12CC(O)C1COC2,2.3516,76.93,-0.2496,0.0738,0.3234,0.183997,32.856,-424.22487,-424.216712,-424.215768,-424.257218,9
89513,CC12CC(O)C1OCC2,2.5544,77.43,-0.2367,0.0683,0.305,0.183042,33.673,-424.22124,-424.212674,-424.21173,-424.254143,9
89514,CC12CC(O)C1OCO2,2.5402,70.35,-0.2479,0.0608,0.3087,0.158976,32.174,-460.14987,-460.14155,-460.140606,-460.182545,9
89515,CC1CC2(C)CCCC12,0.0781,91.81,-0.2693,0.0791,0.3484,0.230383,36.592,-352.373046,-352.363915,-352.362971,-352.406474,9
89516,CC1CC2(C)CCOC12,1.4282,84.53,-0.2372,0.0798,0.317,0.206674,34.911,-388.299833,-388.290989,-388.290045,-388.33289,9
89517,CC1CC2(C)COCC12,1.5007,84.5,-0.247,0.08,0.3271,0.207013,34.612,-388.296979,-388.288272,-388.287328,-388.329973,9
89518,CC1CC2(C)OCCC12,1.3618,84.36,-0.2393,0.0746,0.3139,0.206597,34.975,-388.30228,-388.293524,-388.29258,-388.335181,9
89519,CC1CC2(C)OCOC12,1.3223,77.33,-0.2481,0.0777,0.3258,0.182509,33.447,-424.228968,-424.220319,-424.219375,-424.261981,9
89520,CC1CC2(O)CCCC12,1.2025,84.18,-0.247,0.0779,0.3248,0.206817,35.443,-388.30249,-388.293705,-388.292761,-388.335399,9
89521,CC1CC2(O)CCOC12,2.3512,77.26,-0.2384,0.0714,0.3098,0.182755,33.948,-424.224218,-424.215537,-424.214593,-424.257198,9
89522,CC1CC2(O)COCC12,1.2153,77.17,-0.2462,0.0672,0.3134,0.1831,33.677,-424.221569,-424.213021,-424.212077,-424.254473,9
89523,CC1OC2(C)CCCC12,1.5118,84.56,-0.2373,0.0816,0.319,0.206606,35.06,-388.309999,-388.301236,-388.300291,-388.342715,9
89524,CC1OC2(C)CCOC12,0.9266,77.6,-0.2408,0.0848,0.3256,0.182658,33.511,-424.231505,-424.222897,-424.221953,-424.264234,9
89525,CC1OC2(C)COCC12,2.1035,77.57,-0.2432,0.084,0.3272,0.182782,33.276,-424.228765,-424.220271,-424.219327,-424.261372,9
89526,CN1CC2(C)OCCC12,1.4615,82.55,-0.2102,0.0858,0.296,0.19438,34.258,-404.340231,-404.331415,-404.330471,-404.37331,9
89527,CN1CC2(O)COCC12,0.935,75.25,-0.2188,0.0745,0.2934,0.171303,32.697,-440.256037,-440.247595,-440.246651,-440.288772,9
89528,OC1CC2(O)CCCC12,2.3224,76.7,-0.2535,0.0585,0.3119,0.183265,34.246,-424.228234,-424.219689,-424.218745,-424.261068,9
89529,OC1CC2(O)CCOC12,3.3068,70.22,-0.238,0.0607,0.2987,0.159285,32.633,-460.145924,-460.137581,-460.136637,-460.178687,9
89530,OC1CC2(O)COCC12,2.0621,69.77,-0.2514,0.0582,0.3095,0.160122,31.895,-460.149573,-460.141596,-460.140652,-460.181749,9
89531,CC1CC2(C1)C1CC2C1,0.1877,90.61,-0.2736,0.0899,0.3634,0.207221,33.235,-351.099417,-351.091306,-351.090362,-351.131905,9
89532,CC1CC2(C1)C1CC2O1,1.9464,83.14,-0.2298,0.0848,0.3146,0.182485,32.284,-387.011045,-387.002995,-387.002051,-387.043584,9
89533,CC1CC2(O1)C1CC2C1,1.467,83.22,-0.2341,0.0965,0.3306,0.183235,31.762,-387.033844,-387.025932,-387.024988,-387.066439,9
89534,CC1CC2(O1)C1CC2O1,3.3831,75.93,-0.2341,0.0787,0.3128,0.158387,30.795,-422.940403,-422.932569,-422.931625,-422.972973,9
89535,OC1CC2(C1)C1CC2C1,1.3282,83.21,-0.2528,0.0759,0.3287,0.183645,32.07,-387.023592,-387.015734,-387.01479,-387.055853,9
89536,OC1CC2(C1)C1CC2O1,2.8443,75.83,-0.2311,0.07,0.3011,0.158909,31.107,-422.935043,-422.927257,-422.926313,-422.967332,9
89537,OC1CC2(C1)C1CN2C1,1.3234,79.32,-0.23,0.0755,0.3055,0.171943,31.32,-403.051743,-403.044028,-403.043083,-403.083892,9
89538,CC1CC2(C1)C1CCC21,0.1641,90.47,-0.2394,0.0896,0.329,0.206494,34.193,-351.119895,-351.111287,-351.110342,-351.153152,9
89539,CC1CC2(C1)C1COC21,1.663,82.79,-0.2265,0.0782,0.3046,0.182613,32.489,-387.033274,-387.024969,-387.024025,-387.066337,9
89540,CC1CC2(O1)C1CCC21,1.4,83.0,-0.219,0.0801,0.2991,0.182429,32.773,-387.045688,-387.037295,-387.036351,-387.078902,9
89541,CC1CC2(O1)C1COC21,1.4724,75.81,-0.2141,0.062,0.2761,0.158386,31.188,-422.95763,-422.949489,-422.948545,-422.990734,9
89542,OC1CC2(C1)C1CCC21,1.5473,82.79,-0.2455,0.0782,0.3237,0.183099,32.933,-387.04453,-387.036274,-387.03533,-387.077308,9
89543,OC1CC2(C1)C1CCN21,1.3376,79.08,-0.2301,0.0744,0.3045,0.171504,32.08,-403.085465,-403.077386,-403.076442,-403.11803,9
89544,OC1CC2(C1)C1COC21,1.2467,75.66,-0.23,0.0727,0.3027,0.159102,31.322,-422.95777,-422.949768,-422.948823,-422.990475,9
89545,CC1CC2(C1)CC(=N)O2,3.1239,81.7,-0.2555,0.0318,0.2873,0.170818,32.967,-403.151138,-403.142629,-403.141685,-403.184429,9
89546,CC1CC2(C1)CC(=O)C2,3.0302,83.61,-0.2383,-0.0175,0.2207,0.180941,34.342,-387.09582,-387.08688,-387.085936,-387.130279,9
89547,CC1CC2(C1)CC(=O)N2,4.0205,80.78,-0.2457,0.039,0.2847,0.170711,33.541,-403.171373,-403.16266,-403.161716,-403.204988,9
89548,CC1CC2(C1)CC(=O)O2,4.4277,76.35,-0.271,0.0143,0.2853,0.158799,31.957,-423.055883,-423.047547,-423.046602,-423.089044,9
89549,CC1CC2(CC(=O)C2)O1,3.1738,76.32,-0.2354,-0.0222,0.2132,0.156985,32.855,-423.026286,-423.017621,-423.016676,-423.060311,9
89550,CN1CC2(C1)CC(=N)O2,2.9822,79.08,-0.2241,0.0272,0.2513,0.158793,32.025,-419.181208,-419.172749,-419.171805,-419.214482,9
89551,CN1CC2(C1)CC(=O)N2,3.8162,78.14,-0.2258,0.0354,0.2612,0.158928,32.506,-419.203109,-419.194493,-419.193549,-419.23663,9
89552,CN1CC2(C1)CC(=O)O2,4.5007,73.77,-0.2282,0.0095,0.2376,0.146797,31.001,-439.08561,-439.077328,-439.076384,-439.118739,9
89553,OC1CC2(C1)CC(=N)O2,1.697,73.91,-0.2577,0.0269,0.2846,0.147199,31.805,-439.074516,-439.066287,-439.065343,-439.107581,9
89554,C1C(CC12CC(=O)C2)O,2.1295,75.91,-0.2431,-0.0223,0.2208,0.157532,33.084,-423.020119,-423.011504,-423.01056,-423.054345,9
89555,OC1CC2(C1)CC(=O)N2,3.0244,73.06,-0.2508,0.0342,0.285,0.147164,32.368,-439.094703,-439.08628,-439.085336,-439.128023,9
89556,OC1CC2(C1)CC(=O)O2,2.7758,68.67,-0.2736,0.0091,0.2827,0.135183,30.785,-458.979139,-458.971087,-458.970143,-459.012068,9
89557,CC1CC2(C1)CC(C)C2,0.1001,94.11,-0.2617,0.0879,0.3496,0.228767,37.559,-352.349247,-352.339665,-352.338721,-352.383547,9
89558,CC1CC2(C1)CC(C)O2,1.5043,86.75,-0.2347,0.0825,0.3173,0.204831,36.048,-388.282126,-388.272757,-388.271812,-388.316533,9
89559,CC1CC2(C1)CC(O)C2,1.5708,86.31,-0.2539,0.0793,0.3332,0.205244,36.39,-388.274151,-388.264844,-388.2639,-388.308181,9
89560,CC1CC2(CC(O)C2)O1,2.798,79.08,-0.2368,0.0764,0.3132,0.181109,34.992,-424.204584,-424.195457,-424.194513,-424.238815,9
89561,CC1CC2(CN(C)C2)O1,0.9111,83.99,-0.2136,0.0787,0.2923,0.193149,34.952,-404.314514,-404.305277,-404.304333,-404.348758,9
89562,OC1CC2(C1)CC(O)C2,2.3284,78.93,-0.2531,0.0745,0.3276,0.181793,35.166,-424.198282,-424.189266,-424.188322,-424.231993,9
89563,CC1CC2(C1)CC=CC2,0.1499,90.55,-0.2335,0.0305,0.264,0.206708,34.354,-351.164949,-351.15631,-351.155366,-351.198258,9
89564,CC1CC2(C1)CN=CO2,2.0519,79.21,-0.2423,0.0272,0.2695,0.171976,31.562,-403.163064,-403.154834,-403.15389,-403.196338,9
89565,CC1CC2(CC=CC2)O1,1.5486,83.53,-0.2376,0.0292,0.2668,0.182587,32.943,-387.097035,-387.08856,-387.087616,-387.130572,9
89566,CN1CC2(C1)CN=CO2,1.7925,76.64,-0.2202,0.0235,0.2437,0.159993,30.599,-419.194115,-419.185974,-419.18503,-419.227185,9
89567,OC1CC2(C1)CC=CC2,1.4928,82.81,-0.2379,0.0262,0.2641,0.183391,33.065,-387.089668,-387.081373,-387.080429,-387.122595,9
89568,OC1CC2(C1)CN=CO2,1.3045,71.55,-0.2457,0.0222,0.268,0.148385,30.394,-439.086685,-439.078741,-439.077796,-439.119716,9
89569,CC1CC2(C1)CCC=C2,0.1965,92.23,-0.2299,0.0271,0.257,0.206955,34.389,-351.166165,-351.157483,-351.156539,-351.199507,9
89570,CC1CC2(C1)COC=N2,1.4694,80.05,-0.2417,0.023,0.2647,0.172078,31.553,-403.159893,-403.151617,-403.150673,-403.193372,9
89571,CC1CC2(C1)OCC=C2,1.2174,85.31,-0.224,0.0184,0.2423,0.182542,33.066,-387.089956,-387.08145,-387.080506,-387.123155,9
89572,CC1CC2(CCC=C2)O1,1.5707,85.03,-0.2347,0.0163,0.251,0.18307,32.843,-387.098071,-387.089598,-387.088654,-387.131552,9
89573,CN1CC2(C1)COC=N2,2.0055,77.5,-0.2133,0.0204,0.2336,0.160196,30.543,-419.192065,-419.18392,-419.182976,-419.225122,9
89574,CN1CC2(C1)C=CCO2,0.8812,83.13,-0.2136,0.0155,0.2291,0.171012,31.887,-403.125126,-403.116806,-403.115862,-403.158106,9
89575,OC1CC2(C1)CCC=C2,1.4781,84.48,-0.233,0.0229,0.2559,0.183568,33.146,-387.09101,-387.08265,-387.081706,-387.124017,9
89576,OC1CC2(C1)COC=N2,2.6561,72.41,-0.2461,0.0123,0.2584,0.149066,29.845,-439.085739,-439.07807,-439.077125,-439.118152,9
89577,OC1CC2(C1)OCC=C2,1.2698,78.1,-0.2249,0.0207,0.2456,0.159287,31.609,-423.015557,-423.007496,-423.006552,-423.048153,9
89578,CC1CC2(C1)CCCC2,0.0816,92.38,-0.2751,0.0785,0.3536,0.230758,35.918,-352.372276,-352.363098,-352.362154,-352.406656,9
89579,CC1CC2(C1)CCCO2,1.4456,86.13,-0.2326,0.0808,0.3133,0.206706,34.431,-388.300353,-388.291515,-388.29057,-388.334085,9
89580,CC1CC2(C1)CCOC2,1.8032,85.42,-0.2373,0.0791,0.3164,0.206756,34.282,-388.2916,-388.282621,-388.281677,-388.325904,9
89581,CC1CC2(C1)COCO2,1.2458,78.79,-0.2457,0.0813,0.327,0.182836,32.725,-424.2224,-424.213775,-424.212831,-424.256131,9
89582,CC1CC2(CCCC2)O1,1.4054,85.45,-0.2351,0.0817,0.3168,0.206689,34.459,-388.305313,-388.296394,-388.29545,-388.339529,9
89583,CC1CC2(CCOC2)O1,2.3873,78.35,-0.2425,0.0811,0.3236,0.18277,32.802,-424.223012,-424.214314,-424.21337,-424.257195,9
89584,CN1CC2(C1)CCCO2,2.13,83.53,-0.2061,0.0783,0.2844,0.194741,33.414,-404.330822,-404.322021,-404.321076,-404.365155,9
89585,CN1CC2(C1)COCO2,1.5974,76.07,-0.215,0.0741,0.2892,0.170962,31.656,-440.252792,-440.244239,-440.243295,-440.28691,9
89586,C1CCC2(C1)CC(C2)O,1.5854,84.64,-0.2536,0.0729,0.3266,0.207243,34.718,-388.297156,-388.288233,-388.287289,-388.331875,9
89587,OC1CC2(C1)CCCO2,1.8307,78.33,-0.2351,0.0764,0.3115,0.183276,33.202,-424.224515,-424.215994,-424.21505,-424.257953,9
89588,OC1CC2(C1)CCOC2,2.1831,78.13,-0.2389,0.072,0.3109,0.183201,33.101,-424.215775,-424.207068,-424.206124,-424.249756,9
89589,OC1CC2(C1)COCO2,0.7562,71.08,-0.2476,0.0731,0.3206,0.159415,31.476,-460.146112,-460.137821,-460.136877,-460.179523,9
89590,CC1CC2(CC#C)CC12,0.7806,88.55,-0.2474,0.0537,0.3012,0.181193,35.665,-349.898229,-349.888958,-349.888014,-349.932312,9
89591,CC1CC2(CC#C)NC12,1.7602,85.19,-0.2262,0.0466,0.2728,0.169676,34.922,-365.938041,-365.928897,-365.927953,-365.972094,9
89592,CC1CC2(CC#C)OC12,1.9999,81.21,-0.2512,0.0474,0.2986,0.156873,34.234,-385.824051,-385.814985,-385.81404,-385.858056,9
89593,CC1CC2(CC#N)CC12,4.1774,83.53,-0.2673,0.0337,0.301,0.171033,33.53,-366.007233,-365.998345,-365.997401,-366.041152,9
89594,CC1CC2(CC#N)CN12,3.262,79.66,-0.2462,0.0272,0.2735,0.159283,32.765,-382.046885,-382.038118,-382.037174,-382.08075,9
89595,CC1CC2(CC#N)NC12,4.6377,80.28,-0.2411,0.0258,0.2669,0.159425,32.839,-382.045829,-382.037063,-382.036118,-382.07965,9
89596,CC1CC2(CC#N)OC12,4.8715,76.31,-0.267,0.026,0.293,0.14655,32.177,-401.931599,-401.922887,-401.921943,-401.965491,9
89597,CC1OC2(CC#C)CC12,1.2564,80.93,-0.2334,0.0491,0.2824,0.156949,34.247,-385.820684,-385.811687,-385.810742,-385.854435,9
89598,CC1OC2(CC#N)CC12,3.0101,76.04,-0.2485,0.0286,0.277,0.146705,32.144,-401.928374,-401.919743,-401.918798,-401.962001,9
89599,CN1CC2(CC#N)CC12,3.562,80.53,-0.2191,0.0299,0.249,0.159066,32.684,-382.037272,-382.028482,-382.027538,-382.071154,9
89600,OC1CC2(CC#C)CC12,1.3579,81.28,-0.2493,0.0516,0.3009,0.157712,34.368,-385.823684,-385.814687,-385.813743,-385.857585,9
89601,OC1CC2(CC#C)NC12,2.5708,77.35,-0.2389,0.0412,0.2801,0.146703,33.145,-401.866174,-401.857537,-401.856593,-401.899788,9
89602,OC1CC2(CC#C)OC12,1.9801,73.54,-0.2528,0.0414,0.2942,0.133768,32.564,-421.749884,-421.741286,-421.740342,-421.783494,9
89603,OC1CC2(CC#N)CC12,3.988,76.3,-0.2651,0.0315,0.2966,0.147497,32.255,-401.932433,-401.92381,-401.922865,-401.966193,9
89604,OC1CC2(CC#N)NC12,4.0875,72.53,-0.2529,0.0201,0.273,0.136398,31.093,-417.973313,-417.965041,-417.964097,-418.006739,9
89605,OC1CC2(CC#N)OC12,3.9972,68.72,-0.266,0.0198,0.2858,0.123399,30.538,-437.856782,-437.848529,-437.847584,-437.890282,9
89606,CC(=O)C12CC(O)C1N2,2.1792,73.19,-0.2408,-0.0191,0.2217,0.146179,33.039,-439.062697,-439.053684,-439.05274,-439.096842,9
89607,CC(=O)C12CC(O)C1O2,1.6873,69.57,-0.256,-0.0338,0.2222,0.133374,32.274,-458.942383,-458.933583,-458.932639,-458.97629,9
89608,CC(=O)C12CC1C(O)C2,3.6774,77.06,-0.2381,-0.0136,0.2245,0.157584,33.926,-423.019106,-423.010006,-423.009062,-423.053243,9
89609,CC1CC2(CC12)C(C)=O,2.8844,84.47,-0.2356,-0.01,0.2255,0.181178,35.176,-387.094266,-387.084928,-387.083984,-387.128477,9
89610,CC1CC2(CC12)C(N)=O,3.3757,80.43,-0.2393,0.0267,0.266,0.171082,34.715,-403.164945,-403.155865,-403.154921,-403.198647,9
89611,CC1CC2(CN12)C(C)=O,2.5532,80.54,-0.236,-0.0204,0.2156,0.169445,34.441,-403.131803,-403.122604,-403.121659,-403.165737,9
89612,CC1CC2(CN12)C(N)=O,2.705,76.11,-0.2377,0.0188,0.2565,0.159639,33.589,-419.20376,-419.194967,-419.194022,-419.237176,9
89613,CC1CC2(NC12)C(C)=O,2.7532,81.68,-0.2323,-0.0217,0.2106,0.169827,34.331,-403.136037,-403.126838,-403.125893,-403.170017,9
89614,CC1CC2(NC12)C(N)=O,3.3265,77.43,-0.2296,0.0149,0.2445,0.159688,33.947,-419.206662,-419.197688,-419.196744,-419.240216,9
89615,CC1CC2(OC12)C(C)=O,2.2593,77.33,-0.2489,-0.0265,0.2224,0.156577,33.856,-423.017613,-423.008387,-423.007443,-423.051835,9
89616,CC1CC2(OC12)C(N)=O,2.3883,73.03,-0.2497,0.0092,0.2589,0.146668,33.265,-439.090313,-439.081461,-439.080517,-439.123842,9
89617,CC1[NH2+]C2(CC12)C([O-])=O,5.2436,72.8,-0.2516,0.0061,0.2577,0.148233,31.54,-439.088509,-439.080248,-439.079304,-439.121403,9
89618,CC1OC2(CC12)C(C)=O,2.5294,77.53,-0.2376,-0.0197,0.2179,0.156639,33.883,-423.014895,-423.005729,-423.004785,-423.048997,9
89619,CC1OC2(CC12)C(N)=O,2.9274,73.34,-0.2392,0.0192,0.2583,0.146674,33.38,-439.088119,-439.079234,-439.078289,-439.121617,9
89620,CN1CC2(CC12)C(C)=O,2.6527,81.53,-0.2189,-0.0142,0.2047,0.169244,34.293,-403.124218,-403.115002,-403.114058,-403.1583,9
89621,C[NH+]1CC2(CC12)C([O-])=O,13.7179,73.41,-0.1761,-0.0066,0.1695,0.147979,31.576,-439.018043,-439.009526,-439.008582,-439.051568,9
89622,NC(=O)C12CC(O)C1N2,1.9908,69.16,-0.2413,0.0164,0.2577,0.136409,32.343,-455.136213,-455.127619,-455.126675,-455.169561,9
89623,NC(=O)C12CC(O)C1O2,2.5488,65.39,-0.2567,0.002,0.2587,0.123489,31.678,-475.015155,-475.006737,-475.005793,-475.048354,9
89624,NC(=O)C12CC1C(O)C2,4.3195,73.17,-0.2409,0.0225,0.2634,0.147563,33.413,-439.089906,-439.08111,-439.080165,-439.123424,9
89625,[NH3+]C1CC2(CC12)C([O-])=O,17.9747,77.72,-0.1564,-0.0403,0.1161,0.147616,32.611,-439.005515,-438.996701,-438.995757,-439.039483,9
89626,[NH3+]C1CC2(NC12)C([O-])=O,5.576,68.86,-0.256,0.0029,0.2588,0.137666,30.708,-455.135744,-455.127658,-455.126714,-455.168558,9
89627,[NH3+]C1CC2(OC12)C([O-])=O,16.9659,68.21,-0.1689,-0.0297,0.1391,0.123727,30.069,-474.932115,-474.924014,-474.923069,-474.965468,9
89628,CC1CC2(CC12)C1CC1,0.2481,90.37,-0.2281,0.0892,0.3172,0.206127,35.141,-351.117987,-351.109069,-351.108125,-351.151645,9
89629,CC1CC2(CC12)C1CO1,1.5997,83.3,-0.2437,0.0826,0.3263,0.182394,33.267,-387.042175,-387.033555,-387.032611,-387.075493,9
89630,CC1CC2(CC12)N1CC1,1.2305,86.67,-0.2099,0.0856,0.2955,0.194253,34.193,-367.152581,-367.143892,-367.142948,-367.185725,9
89631,CC1CC2(CN12)C1CN1,2.238,83.01,-0.2277,0.0678,0.2955,0.18345,33.284,-383.197622,-383.189003,-383.188059,-383.231192,9
89632,CC1CC2(CN12)C1CO1,2.0245,78.76,-0.2333,0.0811,0.3144,0.170778,32.412,-403.081325,-403.072853,-403.071909,-403.114537,9
89633,CC1CC2(NC12)C1CN1,1.975,83.67,-0.2193,0.0744,0.2938,0.183763,33.304,-383.199473,-383.190867,-383.189923,-383.232928,9
89634,CC1CC2(NC12)C1CO1,1.613,79.8,-0.223,0.077,0.3001,0.171058,32.475,-403.083546,-403.075064,-403.074119,-403.116712,9
89635,CC1CC2(OC12)C1CC1,1.8137,83.18,-0.236,0.0862,0.3222,0.181938,33.681,-387.045974,-387.037281,-387.036337,-387.079481,9
89636,CC1CC2(OC12)C1CN1,2.0202,79.5,-0.2394,0.0757,0.315,0.171041,32.519,-403.088065,-403.079582,-403.078638,-403.121233,9
89637,CC1CC2(OC12)C1CO1,2.1032,76.06,-0.2486,0.0619,0.3105,0.157981,31.842,-422.966245,-422.957805,-422.956861,-422.999554,9
89638,CC1OC2(CC12)C1CC1,1.4216,83.5,-0.2222,0.083,0.3052,0.182002,33.697,-387.042294,-387.033662,-387.032718,-387.075573,9
89639,CC1OC2(CC12)C1CN1,2.6576,79.77,-0.2269,0.0715,0.2984,0.170994,32.622,-403.082639,-403.074166,-403.073222,-403.115869,9
89640,CC1OC2(CC12)C1CO1,0.7097,76.22,-0.234,0.0643,0.2983,0.158064,31.913,-422.962396,-422.953992,-422.953048,-422.995663,9
89641,OC1CC2(CC12)C1CC1,1.3762,83.15,-0.2329,0.0757,0.3085,0.182733,33.824,-387.043597,-387.034977,-387.034033,-387.07701,9
89642,OC1CC2(CC12)C1CO1,2.6434,76.12,-0.2483,0.0696,0.3179,0.158875,31.99,-422.967623,-422.959268,-422.958324,-423.000783,9
89643,OC1CC2(CC12)N1CC1,1.6248,79.47,-0.2147,0.0742,0.2889,0.17082,32.869,-403.078061,-403.069669,-403.068725,-403.110989,9
89644,OC1CC2(NC12)C1CC1,2.9039,79.38,-0.2264,0.0763,0.3027,0.171756,32.617,-403.087959,-403.079669,-403.078725,-403.121172,9
89645,OC1CC2(NC12)C1CN1,1.7234,75.95,-0.2315,0.0697,0.3012,0.160708,31.575,-419.127723,-419.1196,-419.118656,-419.160782,9
89646,OC1CC2(NC12)C1CO1,2.35,72.03,-0.2362,0.0706,0.3068,0.148116,30.681,-439.011668,-439.003716,-439.002772,-439.044371,9
89647,OC1CC2(OC12)C1CC1,2.3236,75.54,-0.2429,0.0777,0.3207,0.158783,32.05,-422.972314,-422.964059,-422.963115,-423.005512,9
89648,OC1CC2(OC12)C1CN1,1.0612,71.86,-0.2451,0.0638,0.3089,0.14786,30.911,-439.013576,-439.005536,-439.004591,-439.046416,9
89649,OC1CC2(OC12)C1CO1,2.0523,68.41,-0.2528,0.0537,0.3065,0.13486,30.196,-458.891968,-458.883989,-458.883045,-458.924909,9
89650,CC12CC1(CC2O)C#C,1.3,84.07,-0.2283,0.0383,0.2666,0.156923,35.676,-385.835229,-385.825901,-385.824957,-385.868827,9
89651,CC12CC1(CC2O)C#N,4.3077,78.15,-0.264,0.0185,0.2824,0.146869,33.416,-401.943159,-401.934234,-401.93329,-401.976553,9
89652,CC12NC1(CC2O)C#C,2.2262,80.44,-0.2284,0.0257,0.2541,0.146034,34.385,-401.879026,-401.870099,-401.869155,-401.912237,9
89653,CC12NC1(CC2O)C#N,2.3435,74.69,-0.2564,0.0046,0.261,0.135798,32.244,-417.984132,-417.975574,-417.97463,-418.017172,9
89654,CC12OC1(CC2O)C#C,1.7789,76.41,-0.2443,0.0142,0.2585,0.132936,33.827,-421.761023,-421.752135,-421.751191,-421.794261,9
89655,CC12OC1(CC2O)C#N,2.7961,70.78,-0.2715,-0.0081,0.2634,0.122591,31.78,-437.864524,-437.855977,-437.855033,-437.897614,9
89656,CC1CC2(CC12C)C#C,1.0176,91.38,-0.2241,0.042,0.2661,0.180449,36.944,-349.909792,-349.900218,-349.899274,-349.943519,9
89657,CC1CC2(CC12C)C#N,4.546,85.29,-0.2598,0.0217,0.2815,0.170492,34.63,-366.018068,-366.008917,-366.007973,-366.051573,9
89658,CC1CC2(CC12O)C#C,1.243,84.83,-0.2134,0.0423,0.2558,0.156568,35.96,-385.832153,-385.822714,-385.821769,-385.865873,9
89659,CC1CC2(CC12O)C#N,4.6446,78.76,-0.2478,0.0192,0.267,0.147133,33.187,-401.941768,-401.933052,-401.932108,-401.974866,9
89660,CC1CC2(NC12C)C#C,1.5409,88.32,-0.2167,0.0327,0.2494,0.169084,36.111,-365.951078,-365.941681,-365.940737,-365.984633,9
89661,CC1CC2(NC12C)C#N,3.7627,82.32,-0.2447,0.0118,0.2565,0.158944,33.902,-382.057125,-382.048121,-382.047177,-382.090488,9
89662,CC1CC2(OC12C)C#C,1.8961,84.13,-0.2367,0.0224,0.2592,0.156004,35.506,-385.835158,-385.825801,-385.824857,-385.868773,9
89663,CC1CC2(OC12C)C#N,4.4512,78.26,-0.2686,0.0003,0.2689,0.145755,33.398,-401.93966,-401.930666,-401.929722,-401.973102,9
89664,CC1NC2(CC12C)C#N,4.1887,82.22,-0.2312,0.009,0.2402,0.158788,34.107,-382.05112,-382.042058,-382.041114,-382.084585,9
89665,CC1NC2(CC12N)C#N,5.2515,79.39,-0.2254,0.012,0.2374,0.147965,33.75,-398.096148,-398.087294,-398.08635,-398.129322,9
89666,CC1NC2(CC12O)C#C,1.3102,81.71,-0.2067,0.03,0.2368,0.145075,35.29,-401.866716,-401.857396,-401.856452,-401.900411,9
89667,CC1NC2(CC12O)C#N,4.3141,75.9,-0.2278,0.0085,0.2363,0.134965,33.041,-417.972674,-417.963773,-417.962829,-418.006117,9
89668,CC1OC2(CC12C)C#C,2.1158,84.37,-0.2239,0.0203,0.2442,0.156084,35.475,-385.826661,-385.817332,-385.816388,-385.86024,9
89669,CC1OC2(CC12C)C#N,5.0234,78.37,-0.2529,-0.0019,0.251,0.145904,33.315,-401.931612,-401.922667,-401.921722,-401.964996,9
89670,CC1OC2(CC12N)C#N,5.9645,75.44,-0.2384,0.0006,0.239,0.135071,32.952,-417.97611,-417.967381,-417.966437,-418.009186,9
89671,CC1OC2(CC12O)C#C,2.6425,77.71,-0.2211,0.0194,0.2405,0.132314,34.403,-421.747119,-421.738006,-421.737061,-421.780538,9
89672,CC1OC2(CC12O)C#N,5.6573,71.89,-0.247,-0.0033,0.2437,0.122045,32.255,-437.851686,-437.842889,-437.841945,-437.885112,9
89673,CN1CC2(CC12C)C#N,4.4994,82.57,-0.2292,0.0179,0.247,0.158403,33.874,-382.049299,-382.040228,-382.039284,-382.082757,9
89674,NC12CC1(CC2O)C#N,5.351,75.09,-0.2435,0.021,0.2645,0.136132,32.993,-417.98792,-417.97923,-417.978285,-418.02099,9
89675,OC1CC2(CC12O)C#C,1.6144,77.3,-0.2175,0.0378,0.2552,0.133175,34.601,-421.75741,-421.748276,-421.747331,-421.790908,9
89676,OC1CC2(CC12O)C#N,4.2877,71.52,-0.2472,0.0174,0.2646,0.123237,32.219,-437.865026,-437.856382,-437.855438,-437.898184,9
89677,CC12CC1(CC2O)C=O,3.442,77.87,-0.2421,-0.0249,0.2172,0.157252,34.254,-423.015786,-423.006611,-423.005666,-423.049384,9
89678,CC12NC1(CC2O)C=O,1.3258,74.53,-0.2435,-0.0398,0.2037,0.146596,32.867,-439.060769,-439.052057,-439.051113,-439.093874,9
89679,CC12OC1(CC2O)C=O,2.3478,70.53,-0.2602,-0.0462,0.214,0.133053,32.572,-458.937279,-458.928426,-458.927482,-458.970797,9
89680,CC1CC2(CC12C)C=O,3.4379,85.59,-0.2387,-0.016,0.2228,0.180783,35.518,-387.090874,-387.081435,-387.080491,-387.124774,9
89681,CC1CC2(CC12O)C=O,3.0734,79.27,-0.2327,-0.016,0.2167,0.157506,34.045,-423.015865,-423.006873,-423.005929,-423.049332,9
89682,CC1CC2(NC12C)C=O,3.218,82.98,-0.2369,-0.0271,0.2098,0.169324,34.726,-403.130746,-403.121496,-403.120552,-403.164429,9
89683,CC1CC2(OC12C)C=O,3.0148,78.36,-0.2545,-0.0369,0.2176,0.156298,34.223,-423.015061,-423.0058,-423.004856,-423.048864,9
89684,CC1NC2(CC12O)C=O,4.0082,76.65,-0.2175,-0.0235,0.1941,0.145532,33.792,-439.050574,-439.041447,-439.040503,-439.084292,9
89685,CC1OC2(CC12C)C=O,4.6348,78.78,-0.2424,-0.025,0.2174,0.156429,34.102,-423.005674,-422.996483,-422.995539,-423.039392,9
89686,CC1OC2(CC12O)C=O,5.3919,72.17,-0.2419,-0.0253,0.2167,0.132555,33.061,-458.926871,-458.917839,-458.916894,-458.960568,9
89687,OC1CC2(CC12O)C=O,3.3637,71.28,-0.242,-0.0198,0.2222,0.133464,33.192,-458.938643,-458.929621,-458.928677,-458.972352,9
89688,CC1CC2(CC1C2)C#C,0.8175,89.45,-0.2517,0.0492,0.3009,0.183372,33.866,-349.922034,-349.913722,-349.912778,-349.95438,9
89689,CC1CC2(CC1C2)C#N,4.4253,83.62,-0.3005,0.0293,0.3299,0.173288,31.697,-366.030348,-366.02241,-366.021466,-366.062513,9
89690,CC1CC2(CC1N2)C#N,4.2256,80.3,-0.2527,0.0124,0.2651,0.161649,31.063,-382.064767,-382.056923,-382.055979,-382.096879,9
89691,CC1CC2(CC1O2)C#C,1.7573,82.03,-0.248,0.0215,0.2694,0.158976,32.54,-385.841629,-385.833495,-385.832551,-385.873896,9
89692,CC1CC2(CC1O2)C#N,4.6932,76.31,-0.2715,-0.0004,0.2711,0.148663,30.509,-401.946282,-401.938493,-401.937549,-401.978383,9
89693,CC1CC2(CN1C2)C#N,3.3416,80.16,-0.2495,0.0196,0.2691,0.161686,30.854,-382.057713,-382.049926,-382.048981,-382.08976,9
89694,CC1NC2(CC1C2)C#N,4.5812,80.34,-0.2426,0.0239,0.2665,0.161599,31.192,-382.065858,-382.058033,-382.057089,-382.097909,9
89695,CC1OC2(CC1C2)C#C,1.7846,82.51,-0.2377,0.0361,0.2738,0.158756,32.595,-385.83988,-385.831776,-385.830832,-385.872085,9
89696,CC1OC2(CC1C2)C#N,5.0614,76.82,-0.262,0.0156,0.2776,0.148492,30.546,-401.945393,-401.937639,-401.936695,-401.977424,9
89697,CN1CC2(CC1C2)C#N,4.019,80.72,-0.2232,0.0251,0.2484,0.161235,30.973,-382.058716,-382.050862,-382.049918,-382.09083,9
89698,OC1CC2(CC1C2)C#C,1.2048,82.13,-0.2504,0.0476,0.2979,0.159751,32.666,-385.847341,-385.839274,-385.83833,-385.87951,9
89699,OC1CC2(CC1C2)C#N,4.1187,76.45,-0.2779,0.0277,0.3056,0.149631,30.507,-401.955388,-401.947695,-401.94675,-401.987369,9
89700,OC1CC2(CC1N2)C#N,3.2424,72.79,-0.261,0.0043,0.2652,0.138635,29.298,-417.991664,-417.984338,-417.983394,-418.023342,9
89701,OC1CC2(CC1O2)C#C,2.0113,74.52,-0.2495,0.013,0.2624,0.135812,30.895,-421.767685,-421.760021,-421.759077,-421.799579,9
89702,OC1CC2(CC1O2)C#N,3.4339,68.95,-0.2693,-0.0092,0.2601,0.125425,28.911,-437.871375,-437.86404,-437.863096,-437.903113,9
89703,CC1CC2(CC1C2)C=O,2.8384,82.93,-0.2453,-0.0239,0.2214,0.18345,32.582,-387.098286,-387.089984,-387.08904,-387.131143,9
89704,CC1CC2(CC1O2)C=O,2.6258,75.46,-0.2555,-0.0382,0.2173,0.158808,31.485,-423.018394,-423.010145,-423.009201,-423.051478,9
89705,CC1OC2(CC1C2)C=O,4.134,76.59,-0.2497,-0.0279,0.2219,0.158905,31.328,-423.01521,-423.007157,-423.006213,-423.047772,9
89706,OC1CC2(CC1C2)C=O,2.0541,75.76,-0.2466,-0.026,0.2206,0.159922,31.345,-423.023656,-423.015611,-423.014667,-423.056323,9
89707,OC1CC2(CC1O2)C=O,1.1455,68.23,-0.2526,-0.0398,0.2128,0.13557,29.887,-458.944008,-458.936191,-458.935247,-458.976804,9
89708,CC1(C)CC11CC(O)C1,1.2854,86.9,-0.2418,0.0758,0.3176,0.20378,38.359,-388.272746,-388.262784,-388.26184,-388.307129,9
89709,CC1(C)NC11CC(O)C1,2.1563,83.35,-0.2298,0.0707,0.3005,0.192149,37.718,-404.318934,-404.309036,-404.308092,-404.353491,9
89710,CC1(C)OC11CC(O)C1,1.7532,79.14,-0.2512,0.0668,0.3179,0.179357,36.999,-424.206564,-424.196785,-424.19584,-424.241121,9
89711,CC1(O)CC11CC(O)C1,2.3069,79.54,-0.2456,0.0716,0.3173,0.180153,37.194,-424.198133,-424.188493,-424.187548,-424.23223,9
89712,CC1CC2(C1)OC2(C)C,1.7388,85.99,-0.2501,0.0757,0.3258,0.202972,38.207,-388.283185,-388.273127,-388.272182,-388.318023,9
89713,CC1CC2(CC2(C)C)C1,0.1306,94.19,-0.2442,0.0858,0.33,0.227264,39.558,-352.348565,-352.338326,-352.337382,-352.383279,9
89714,CC1CC2(CC2(C)C)O1,1.4837,86.84,-0.2183,0.0887,0.307,0.203343,38.058,-388.275889,-388.265884,-388.26494,-388.310592,9
89715,CC1CC2(CC2(C)O)C1,1.181,87.16,-0.2396,0.0767,0.3164,0.203588,38.425,-388.273319,-388.263348,-388.262403,-388.30788,9
89716,CC1CC2(CC2(C)O)O1,2.7982,79.26,-0.2256,0.071,0.2966,0.179929,36.617,-424.201085,-424.191533,-424.190589,-424.235184,9
89717,CC1(C2(N1)CN(C2)C)C,1.9799,87.78,-0.2086,0.074,0.2826,0.204073,37.775,-384.427014,-384.417021,-384.416076,-384.461428,9
89718,CC1(C2(O1)CN(C2)C)C,2.3825,83.94,-0.2122,0.0821,0.2943,0.191136,37.25,-404.314116,-404.304127,-404.303183,-404.348645,9
89719,CC1=CC(O)CC11CC1,2.0926,85.47,-0.2276,0.017,0.2446,0.182523,35.001,-387.09546,-387.086487,-387.085543,-387.128989,9
89720,CC1=CC(O)CC11CN1,2.6976,82.08,-0.2274,0.0072,0.2346,0.17122,34.103,-403.13709,-403.128207,-403.127263,-403.170853,9
89721,CC1=CC(O)CC11CO1,1.8273,78.14,-0.2434,0.0014,0.2448,0.158298,33.452,-423.021493,-423.012655,-423.011711,-423.055231,9
89722,CC1CC2(CC2)C(C)=C1,0.2055,93.45,-0.2125,0.0322,0.2447,0.205709,36.351,-351.170137,-351.160845,-351.159901,-351.20384,9
89723,CC1CC2(CN2)C(C)=C1,1.369,89.74,-0.2172,0.0272,0.2444,0.194528,35.424,-367.213174,-367.204003,-367.203059,-367.246846,9
89724,CC1CC2(CO2)C(C)=C1,1.7603,86.02,-0.2314,0.0171,0.2486,0.18167,34.737,-387.097728,-387.08859,-387.087646,-387.131731,9
89725,CC1OC2(CC2)C(C)=C1,1.499,86.92,-0.206,0.0229,0.2289,0.180998,35.21,-387.094888,-387.085718,-387.084774,-387.128734,9
89726,CC1(C)C(O)CC11CC1,1.2787,85.59,-0.2484,0.0748,0.3231,0.203786,38.591,-388.271307,-388.261401,-388.260457,-388.305208,9
89727,CC1(C)C(O)CC11CN1,0.6365,81.92,-0.2354,0.069,0.3044,0.192644,37.657,-404.313299,-404.303552,-404.302608,-404.347133,9
89728,CC1(C)C(O)CC11CO1,1.3824,78.31,-0.2542,0.0664,0.3206,0.179629,37.062,-424.197117,-424.187359,-424.186415,-424.231157,9
89729,CC1(O)C(O)CC11CC1,1.194,78.86,-0.2488,0.0732,0.322,0.180165,37.466,-424.201407,-424.191732,-424.190788,-424.23508,9
89730,CC1(O)C(O)CC11CN1,1.8156,75.24,-0.235,0.0688,0.3038,0.168973,36.562,-440.244336,-440.234762,-440.233818,-440.277994,9
89731,CC1(O)C(O)CC11CO1,2.4157,71.67,-0.2516,0.0624,0.3141,0.155974,35.896,-460.121651,-460.112186,-460.111242,-460.155284,9
89732,CC1CC2(CC2)C1(C)C,0.2002,92.7,-0.2577,0.0799,0.3377,0.227344,39.742,-352.345811,-352.335722,-352.33477800000003,-352.379857,9
89733,CC1CC2(CC2)C1(C)O,1.3776,86.05,-0.2446,0.0722,0.3168,0.203754,38.619,-388.275681,-388.265807,-388.264863,-388.309494,9
89734,CC1CC2(CN2)C1(C)O,1.7026,82.47,-0.2351,0.0738,0.3089,0.19246,37.785,-404.318291,-404.308458,-404.307513,-404.352225,9
89735,CC1CC2(CO2)C1(C)C,1.7889,85.35,-0.2525,0.0778,0.3303,0.20349,38.075,-388.272946,-388.263086,-388.262142,-388.306878,9
89736,CC1CC2(CO2)C1(C)O,2.0369,78.61,-0.2491,0.0686,0.3177,0.179754,37.026,-424.20184,-424.192138,-424.191194,-424.235647,9
89737,CC1OC2(CC2)C1(C)C,1.5954,85.62,-0.2219,0.0799,0.3017,0.203039,38.379,-388.273124,-388.263139,-388.262194,-388.307762,9
89738,CC1OC2(CC2)C1(C)O,2.3929,79.03,-0.2242,0.0679,0.2921,0.179423,37.261,-424.200463,-424.19074,-424.189796,-424.234421,9
89739,CN1CC2(CO2)C1(C)C,2.2452,82.64,-0.2084,0.0769,0.2853,0.191344,37.332,-404.306956,-404.297128,-404.296184,-404.340878,9
89740,CC1CC2(CC2)C11CC1,0.2494,90.06,-0.2427,0.086,0.3286,0.205291,35.928,-351.121484,-351.112447,-351.111503,-351.15504,9
89741,CC1CC2(CC2)C11CO1,1.6944,82.98,-0.2513,0.0724,0.3237,0.181472,34.226,-387.049211,-387.040396,-387.039452,-387.082599,9
89742,CC1CC2(CN2)C11CN1,2.673,83.33,-0.2251,0.0733,0.2984,0.18313,33.989,-383.207168,-383.198452,-383.197508,-383.240362,9
89743,CC1CC2(CN2)C11CO1,2.5473,79.58,-0.2388,0.065,0.3038,0.170342,33.281,-403.091159,-403.082507,-403.081563,-403.124359,9
89744,CC1CC2(CO2)C11CC1,1.8025,82.86,-0.2534,0.0731,0.3265,0.181498,34.204,-387.048971,-387.0402,-387.039256,-387.082288,9
89745,CC1CC2(CO2)C11CN1,2.6443,79.5,-0.239,0.0647,0.3038,0.170354,33.265,-403.090992,-403.082366,-403.081422,-403.124147,9
89746,CC1CC2(CO2)C11CO1,1.7268,75.76,-0.2515,0.0537,0.3053,0.157587,32.541,-422.974261,-422.965713,-422.964768,-423.007384,9
89747,CC1OC2(CC2)C11CC1,1.5548,82.92,-0.2199,0.0822,0.3022,0.180961,34.6,-387.04682,-387.037969,-387.037025,-387.080198,9
89748,CC1OC2(CC2)C11CN1,1.9128,79.66,-0.2247,0.0684,0.2931,0.169894,33.594,-403.088592,-403.079919,-403.078975,-403.121806,9
89749,CC1OC2(CC2)C11CO1,1.6009,75.97,-0.2319,0.0771,0.309,0.157144,32.87,-422.971526,-422.962936,-422.961992,-423.004714,9
89750,CN1CC2(CN2)C11CC1,1.9103,83.78,-0.1993,0.0774,0.2767,0.182179,34.158,-383.19539,-383.186618,-383.185674,-383.228636,9
89751,CN1CC2(CO2)C11CC1,2.2865,79.99,-0.2043,0.0791,0.2834,0.169377,33.46,-403.078611,-403.069914,-403.06897,-403.11187,9
89752,OC1CC2(CC2)C11CC1,1.3596,82.81,-0.2494,0.0783,0.3277,0.181934,34.611,-387.048057,-387.039326,-387.038382,-387.081296,9
89753,OC1CC2(CC2)C11CN1,1.2483,79.49,-0.2391,0.0699,0.309,0.170969,33.589,-403.091166,-403.082611,-403.081667,-403.12417,9
89754,OC1CC2(CC2)C11CO1,2.5179,75.69,-0.2478,0.0593,0.3071,0.15805,32.957,-422.973042,-422.964528,-422.963584,-423.006095,9
89755,OC1CC2(CN2)C11CC1,1.3088,79.41,-0.2406,0.0724,0.313,0.17087,33.625,-403.091156,-403.082599,-403.081655,-403.12422,9
89756,OC1CC2(CN2)C11CN1,1.8516,76.11,-0.2302,0.0624,0.2926,0.159806,32.647,-419.132414,-419.124022,-419.123078,-419.165301,9
89757,OC1CC2(CN2)C11CO1,2.6808,72.29,-0.2417,0.051,0.2926,0.14691,32.008,-439.014282,-439.005938,-439.004994,-439.047176,9
89758,OC1CC2(CO2)C11CC1,0.8765,75.63,-0.2575,0.0614,0.3189,0.15812,32.889,-422.974542,-422.966085,-422.965141,-423.007566,9
89759,OC1CC2(CO2)C11CN1,1.1547,72.3,-0.2419,0.0525,0.2944,0.146994,31.939,-439.015818,-439.007514,-439.00657,-439.048661,9
89760,OC1CC2(CO2)C11CO1,1.2403,68.49,-0.2492,0.0399,0.2892,0.134105,31.287,-458.896929,-458.888682,-458.887738,-458.929762,9
89761,CC1CC2(CC2)C1C#C,0.6136,88.56,-0.2511,0.0455,0.2966,0.181084,35.887,-349.901873,-349.892633,-349.891689,-349.935648,9
89762,CC1CC2(CC2)C1C#N,3.9827,83.15,-0.2816,0.0257,0.3073,0.170851,33.767,-366.01078,-366.001877,-366.000933,-366.044579,9
89763,CC1CC2(CN2)C1C#C,2.0631,85.58,-0.2396,0.0506,0.2902,0.169749,35.06,-365.942378,-365.933242,-365.932298,-365.976144,9
89764,CC1CC2(CN2)C1C#N,5.22,80.25,-0.2577,0.0322,0.2899,0.159551,32.918,-382.051313,-382.042548,-382.041604,-382.084932,9
89765,CC1CC2(CO2)C1C#C,2.1227,81.75,-0.2513,0.0451,0.2964,0.156981,34.308,-385.825697,-385.816654,-385.81571,-385.859505,9
89766,CC1CC2(CO2)C1C#N,5.2441,76.48,-0.2786,0.0262,0.3048,0.146778,32.174,-401.933577,-401.924913,-401.923969,-401.967193,9
89767,CC1NC2(CC2)C1C#N,4.6361,80.35,-0.2287,0.0259,0.2546,0.159125,33.331,-382.051052,-382.042205,-382.041261,-382.084888,9
89768,CC1OC2(CC2)C1C#C,1.1221,81.45,-0.2303,0.0374,0.2677,0.15667,34.566,-385.827123,-385.818028,-385.817084,-385.86118,9
89769,CC1OC2(CC2)C1C#N,2.8029,76.36,-0.2467,0.0162,0.2629,0.146432,32.455,-401.934319,-401.925595,-401.92465,-401.968157,9
89770,CN1CC2(CC2)C1C#N,4.3302,81.33,-0.2358,0.0124,0.2482,0.158874,32.923,-382.04177,-382.032946,-382.032001,-382.075315,9
89771,CN1CC2(CN2)C1C#C,2.2303,83.44,-0.2211,0.0352,0.2564,0.157631,34.151,-381.973439,-381.964365,-381.963421,-382.00719,9
89772,CN1CC2(CN2)C1C#N,5.7656,77.97,-0.2393,0.0144,0.2537,0.147412,32.098,-398.080641,-398.071912,-398.070968,-398.114256,9
89773,CN1CC2(CO2)C1C#C,2.4056,79.68,-0.2253,0.0293,0.2546,0.144993,33.352,-401.856115,-401.847184,-401.84624,-401.889728,9
89774,CN1CC2(CO2)C1C#N,5.542,74.27,-0.244,0.0076,0.2515,0.134724,31.323,-417.962395,-417.953802,-417.952858,-417.995874,9
89775,OC1CC2(CC2)C1C#C,1.4431,81.59,-0.2532,0.0382,0.2914,0.15769,34.493,-385.828536,-385.819656,-385.818712,-385.861965,9
89776,OC1CC2(CC2)C1C#N,3.7048,76.26,-0.2771,0.021,0.2981,0.14741,32.438,-401.936167,-401.927613,-401.926669,-401.969523,9
89777,OC1CC2(CN2)C1C#C,1.3921,78.15,-0.246,0.0378,0.2838,0.146565,33.486,-401.869445,-401.860777,-401.859833,-401.902644,9
89778,OC1CC2(CN2)C1C#N,4.5089,72.84,-0.2627,0.0204,0.2831,0.136215,31.479,-417.976613,-417.968264,-417.96732,-418.009724,9
89779,OC1CC2(CO2)C1C#C,1.038,74.37,-0.258,0.0325,0.2905,0.133681,32.804,-421.752097,-421.743499,-421.742555,-421.78534,9
89780,OC1CC2(CO2)C1C#N,4.4055,69.13,-0.2788,0.0144,0.2932,0.123352,30.786,-437.858225,-437.849955,-437.849011,-437.891373,9
89781,CC1CC2(CC2)C1C=O,2.9665,83.67,-0.2399,-0.02,0.2199,0.181013,34.826,-387.077291,-387.067977,-387.067033,-387.11192,9
89782,CC1CC2(CC2)N1C=O,4.0023,81.88,-0.2263,0.0248,0.2511,0.170108,33.766,-403.150388,-403.141319,-403.140375,-403.184598,9
89783,CC1CC2(CN2)C1C=O,3.5076,79.7,-0.2322,-0.0208,0.2114,0.169504,33.914,-403.118872,-403.10961,-403.108665,-403.154439,9
89784,CC1CC2(CO2)C1C=O,3.7177,76.29,-0.246,-0.0247,0.2213,0.157052,33.166,-423.002203,-422.993152,-422.992208,-423.036683,9
89785,CC1OC2(CC2)C1C=O,1.418,76.55,-0.2352,-0.0331,0.2022,0.156848,33.38,-423.002142,-422.993069,-422.992125,-423.036785,9
89786,CN1CC2(CC2)C1C=O,2.7575,81.06,-0.2227,-0.0263,0.1964,0.168893,33.958,-403.113662,-403.104362,-403.103418,-403.148334,9
89787,CN1CC2(CN2)C1C=O,4.2241,77.58,-0.225,-0.0239,0.2011,0.157762,33.033,-419.153935,-419.144848,-419.143904,-419.188269,9
89788,CN1CC2(CO2)C1C=O,3.6598,73.86,-0.2307,-0.0307,0.2001,0.144916,32.323,-439.036472,-439.027474,-439.02653,-439.070771,9
89789,OC1CC2(CC2)C1C=O,3.1188,76.06,-0.2507,-0.0371,0.2137,0.158368,32.724,-423.007215,-422.998674,-422.99773,-423.040408,9
89790,OC1CC2(CN2)C1C=O,5.5408,72.97,-0.2347,-0.0129,0.2218,0.146194,32.714,-439.042971,-439.034075,-439.033131,-439.077129,9
89791,OC1CC2(CO2)C1C=O,3.3892,69.02,-0.2526,-0.0319,0.2208,0.133406,31.972,-458.925179,-458.916404,-458.91546,-458.959346,9
89792,CC1CC2(CC2)C2CC12,0.2347,89.38,-0.2415,0.0873,0.3288,0.207374,34.331,-351.150168,-351.141798,-351.140854,-351.182639,9
89793,CC1CC2(CC2)C2CN12,1.3654,85.85,-0.2239,0.0893,0.3132,0.195679,33.431,-367.188378,-367.180163,-367.179219,-367.220711,9
89794,CC1CC2(CC2)C2OC12,1.8073,82.23,-0.2536,0.0923,0.346,0.183301,32.733,-387.077913,-387.069727,-387.068783,-387.110384,9
89795,CC1CC2(CN2)C2CN12,2.0363,82.16,-0.2293,0.0762,0.3055,0.184578,32.456,-383.229008,-383.220976,-383.220032,-383.261205,9
89796,CC1CC2(CN2)C2NC12,1.9931,82.4,-0.2333,0.0767,0.3101,0.184937,32.534,-383.234109,-383.226036,-383.225092,-383.266402,9
89797,CC1CC2(CN2)C2OC12,2.9261,78.51,-0.2415,0.0785,0.32,0.172157,31.767,-403.118346,-403.110344,-403.1094,-403.150659,9
89798,CC1CC2(CO2)C2CC12,2.0406,81.9,-0.2516,0.0797,0.3313,0.183479,32.644,-387.076186,-387.068076,-387.067132,-387.108543,9
89799,CC1CC2(CO2)C2CN12,1.1844,78.44,-0.2327,0.0793,0.312,0.171722,31.765,-403.112427,-403.10447,-403.103525,-403.144646,9
89800,CC1CC2(CO2)C2NC12,2.9732,78.62,-0.2354,0.0714,0.3068,0.172084,31.839,-403.117191,-403.109202,-403.108258,-403.149477,9
89801,CC1CC2(CO2)C2OC12,3.1981,74.78,-0.2543,0.0759,0.3302,0.159295,31.066,-423.000922,-422.993006,-422.992061,-423.033236,9
89802,CC1OC2(CC2)C2CC12,1.3525,82.93,-0.2268,0.0855,0.3123,0.182942,33.005,-387.076483,-387.068332,-387.067387,-387.108772,9
89803,CC1OC2(CC2)C2NC12,2.5757,79.86,-0.2236,0.0732,0.2968,0.171457,32.2,-403.114818,-403.106777,-403.105833,-403.14712,9
89804,CC1OC2(CC2)C2OC12,1.9954,75.98,-0.2344,0.0876,0.3221,0.158693,31.416,-422.998869,-422.990907,-422.989963,-423.031177,9
89805,OC1CC2(CC2)C2CC12,1.3228,82.13,-0.2444,0.0752,0.3196,0.183871,33.117,-387.073426,-387.065286,-387.064342,-387.105768,9
89806,OC1CC2(CC2)C2NC12,2.2503,78.35,-0.2329,0.0721,0.3051,0.172927,31.989,-403.118265,-403.110386,-403.109441,-403.150478,9
89807,OC1CC2(CC2)C2OC12,1.905,74.55,-0.2502,0.0778,0.328,0.160042,31.315,-423.001769,-422.993925,-422.992981,-423.034038,9
89808,OC1CC2(CC2)N2CC12,1.9567,78.66,-0.2304,0.0666,0.2971,0.172027,32.269,-403.110533,-403.102536,-403.101592,-403.142757,9
89809,OC1CC2(CN2)C2NC12,1.3951,74.69,-0.2401,0.0703,0.3104,0.161836,30.988,-419.159622,-419.15194,-419.150996,-419.191661,9
89810,OC1CC2(CN2)C2OC12,3.8871,71.33,-0.2452,0.0607,0.3059,0.148531,30.584,-439.038793,-439.03103,-439.030086,-439.070896,9
89811,OC1CC2(CO2)C2CC12,2.2691,74.78,-0.2546,0.0689,0.3235,0.159985,31.405,-422.999266,-422.991403,-422.990459,-423.031462,9
89812,OC1CC2(CO2)C2NC12,2.6933,70.97,-0.2457,0.0643,0.31,0.148957,30.303,-439.042426,-439.034823,-439.033879,-439.07447,9
89813,OC1CC2(CO2)C2OC12,2.3926,67.23,-0.2617,0.0692,0.3309,0.13601,29.646,-458.92449,-458.916921,-458.915977,-458.956587,9
89814,CC1=CC2(CC2)CC1O,1.4593,86.97,-0.2237,0.0203,0.2439,0.182298,35.095,-387.096369,-387.087307,-387.086363,-387.130092,9
89815,CC1=CC2(CN2)CC1O,2.2552,83.8,-0.2257,0.0095,0.2352,0.171104,34.147,-403.139417,-403.130494,-403.129549,-403.173292,9
89816,CC1=CC2(CO2)CC1O,1.7465,79.46,-0.2445,0.0042,0.2487,0.158251,33.434,-423.022529,-423.013679,-423.012735,-423.056689,9
89817,CC1CC2(CC2)C=C1C,0.334,94.56,-0.2102,0.0328,0.243,0.20555,36.425,-351.170323,-351.160977,-351.160033,-351.20421,9
89818,CC1CC2(CN2)C=C1C,1.8386,90.48,-0.2171,0.0262,0.2433,0.194409,35.474,-367.212211,-367.20305,-367.202105,-367.245893,9
89819,CC1CC2(CO2)C=C1C,2.2513,86.75,-0.2304,0.0163,0.2466,0.181632,34.748,-387.097075,-387.08798,-387.087036,-387.130974,9
89820,CC1OC2(CC2)C=C1C,1.5288,88.09,-0.2047,0.0231,0.2278,0.180993,35.218,-387.094836,-387.085663,-387.084719,-387.12862,9
89821,CC1CC2(CC2)CC1=O,2.6634,82.1,-0.2326,-0.0143,0.2183,0.18258,33.903,-387.117999,-387.109281,-387.108337,-387.151518,9
89822,CC1CC2(CC2)NC1=O,3.6029,80.5,-0.2315,0.0353,0.2668,0.171578,33.543,-403.190645,-403.181986,-403.181042,-403.223914,9
89823,CC1CC2(CC2)OC1=N,2.9283,80.58,-0.2429,0.0302,0.2731,0.171533,32.962,-403.164684,-403.156218,-403.155274,-403.19779,9
89824,CC1CC2(CC2)OC1=O,4.0663,76.09,-0.2607,0.0143,0.275,0.159247,32.075,-423.06899,-423.060649,-423.059705,-423.101972,9
89825,CC1CC2(CN2)CC1=O,3.4852,78.65,-0.2327,-0.0173,0.2153,0.171285,33.026,-403.159708,-403.151122,-403.150177,-403.193201,9
89826,CC1CC2(CO2)CC1=O,3.0068,75.11,-0.2393,-0.021,0.2182,0.158369,32.386,-423.043553,-423.035038,-423.034094,-423.077031,9
89827,CC1OC2(CC2)CC1=O,1.7313,75.57,-0.2423,-0.0244,0.2179,0.157962,32.73,-423.040379,-423.031847,-423.030903,-423.073718,9
89828,CN1CC2(CC2)CC1=O,3.6013,80.67,-0.2346,0.0374,0.272,0.171895,32.722,-403.186572,-403.177891,-403.176946,-403.220064,9
89829,CN1CC2(CC2)NC1=O,3.7942,77.57,-0.2257,0.0616,0.2872,0.160436,32.399,-419.243196,-419.234638,-419.233694,-419.276327,9
89830,CN1CC2(CC2)OC1=O,4.6492,73.61,-0.2435,0.0573,0.3008,0.147903,31.109,-439.123455,-439.11501,-439.114066,-439.156906,9
89831,CN1CC2(CN2)CC1=O,4.429,77.23,-0.2379,0.0337,0.2716,0.160508,31.866,-419.22734,-419.218791,-419.217847,-419.260793,9
89832,CN1CC2(CO2)CC1=O,3.7628,73.56,-0.2422,0.0299,0.2721,0.147611,31.231,-439.111105,-439.102628,-439.101683,-439.144563,9
89833,NC1CC2(CC2)OC1=O,3.1262,72.37,-0.243,0.0092,0.2522,0.148535,31.593,-439.111427,-439.103201,-439.102256,-439.144275,9
89834,OC1CC2(CC2)CC1=O,2.7195,75.4,-0.2512,-0.0284,0.2229,0.159062,32.436,-423.044181,-423.035882,-423.034937,-423.077133,9
89835,OC1CC2(CC2)NC1=O,3.7886,73.15,-0.2446,0.0231,0.2676,0.148345,31.935,-439.114668,-439.106482,-439.105538,-439.147395,9
89836,OC1CC2(CC2)OC1=N,2.725,73.82,-0.2567,0.0187,0.2754,0.148006,31.587,-439.090634,-439.082565,-439.081621,-439.123245,9
89837,OC1CC2(CC2)OC1=O,3.3253,68.84,-0.2719,0.0014,0.2734,0.135841,30.616,-458.991129,-458.983188,-458.982244,-459.023684,9
89838,OC1CC2(CN2)CC1=O,2.3274,71.98,-0.2512,-0.0325,0.2187,0.147827,31.51,-439.085556,-439.077416,-439.076472,-439.118444,9
89839,OC1CC2(CO2)CC1=O,2.3041,68.11,-0.2577,-0.0374,0.2203,0.134848,30.898,-458.967732,-458.959636,-458.958692,-459.000706,9
89840,CC1CC2(CC2)CC1C,0.2574,92.15,-0.2577,0.0798,0.3375,0.229699,37.537,-352.367787,-352.358302,-352.357358,-352.401982,9
89841,CC1CC2(CC2)CC1O,1.5688,85.04,-0.2512,0.073,0.3242,0.20632,36.242,-388.29524,-388.286045,-388.285101,-388.329057,9
89842,CC1CC2(CC2)OC1C,1.4778,86.07,-0.2205,0.0819,0.3025,0.205373,36.272,-388.294346,-388.285082,-388.284138,-388.328362,9
89843,CC1CC2(CO2)CC1C,1.8292,84.96,-0.2535,0.0721,0.3257,0.205737,35.908,-388.294909,-388.285737,-388.284792,-388.328669,9
89844,CC1CC2(CO2)CC1O,2.7899,77.92,-0.2549,0.0681,0.323,0.182535,34.483,-424.222906,-424.214094,-424.21315,-424.256202,9
89845,CC1OC2(CC2)CC1O,1.8642,79.09,-0.2276,0.0676,0.2952,0.181893,34.835,-424.219791,-424.210799,-424.209854,-424.253988,9
89846,OC1CC2(CC2)CC1O,2.5285,77.54,-0.247,0.068,0.3151,0.183464,34.302,-424.222449,-424.213851,-424.212907,-424.25586,9
89847,OC1CC2(CN2)CC1O,3.0869,74.09,-0.246,0.0645,0.3105,0.172556,33.172,-440.264464,-440.256171,-440.255227,-440.297249,9
89848,OC1CC2(CO2)CC1O,3.2745,70.54,-0.2514,0.0639,0.3153,0.159748,32.432,-460.150352,-460.142199,-460.141255,-460.183017,9
89849,CC1CC2(CC2)CC=C1,0.0836,91.34,-0.2357,0.0304,0.2662,0.207255,34.82,-351.168088,-351.159472,-351.158527,-351.200901,9
89850,CC1CC2(CC2)OC=N1,2.0309,80.56,-0.2392,0.0272,0.2665,0.171793,32.374,-403.15722,-403.148993,-403.148049,-403.189864,9
89851,CC1CC2(CO2)CC=C1,1.7971,83.86,-0.2446,0.0217,0.2663,0.183364,33.151,-387.093895,-387.085528,-387.084584,-387.126635,9
89852,CC1OC2(CC2)CC=C1,1.0094,84.5,-0.2401,0.0238,0.2639,0.182681,33.619,-387.090212,-387.08179,-387.080845,-387.122895,9
89853,OC1CC2(CC2)CC=C1,1.7113,83.73,-0.2416,0.0167,0.2584,0.183915,33.555,-387.092573,-387.084253,-387.083309,-387.125131,9
89854,OC1CC2(CN2)CC=C1,0.5106,80.22,-0.2419,0.0121,0.254,0.172728,32.619,-403.134785,-403.126614,-403.125669,-403.167306,9
89855,OC1CC2(CO2)CC=C1,3.0123,76.1,-0.2461,0.0144,0.2606,0.160307,31.624,-423.020011,-423.012091,-423.011146,-423.052164,9
89856,CC1CC2(C1)NC2C#C,1.8562,86.31,-0.2392,0.0353,0.2745,0.169569,35.002,-365.944847,-365.935747,-365.934803,-365.978825,9
89857,CC1CC2(C1)NC2C#N,5.0189,80.79,-0.2677,0.0141,0.2819,0.1593,32.9,-382.051631,-382.042884,-382.04194,-382.085544,9
89858,CC1CC2(C1)OC2C#C,1.9138,82.34,-0.2562,0.0189,0.2751,0.156808,34.271,-385.829086,-385.820091,-385.819147,-385.862935,9
89859,CC1CC2(C1)OC2C#N,4.1707,76.94,-0.2893,-0.0038,0.2855,0.146444,32.226,-401.933798,-401.925135,-401.924191,-401.967637,9
89860,CC1CC2(CC2C#C)C1,1.0846,90.65,-0.2341,0.0508,0.285,0.180826,35.987,-349.904445,-349.8951,-349.894156,-349.938757,9
89861,CC1CC2(CC2C#C)O1,1.4739,83.16,-0.2239,0.0477,0.2716,0.156845,34.494,-385.831248,-385.822197,-385.821253,-385.865219,9
89862,CC1CC2(CC2C#N)C1,4.4715,85.13,-0.2735,0.0313,0.3047,0.170765,33.747,-366.013067,-366.004138,-366.003194,-366.047119,9
89863,CC1CC2(CC2C#N)O1,3.6093,77.78,-0.2481,0.0283,0.2764,0.146712,32.276,-401.939352,-401.9307,-401.929756,-401.973132,9
89864,CN1CC2(C1)NC2C#C,1.5881,84.59,-0.2174,0.0329,0.2503,0.15782,33.968,-381.976401,-381.967417,-381.966473,-382.010111,9
89865,CN1CC2(C1)NC2C#N,5.0802,79.03,-0.2296,0.0116,0.2412,0.147534,31.887,-398.082556,-398.073926,-398.072982,-398.116126,9
89866,CN1CC2(C1)OC2C#C,2.2809,80.25,-0.2182,0.0155,0.2337,0.144908,33.313,-401.858884,-401.849938,-401.848994,-401.892728,9
89867,CN1CC2(C1)OC2C#N,3.8781,74.94,-0.2316,-0.0078,0.2237,0.134544,31.286,-417.962863,-417.954256,-417.953311,-417.996583,9
89868,CN1CC2(CC2C#N)C1,4.59,82.48,-0.2236,0.0269,0.2505,0.159075,32.647,-382.044061,-382.035293,-382.034349,-382.077717,9
89869,OC1CC2(C1)NC2C#C,1.8603,79.5,-0.2423,0.0318,0.2741,0.145866,33.928,-401.868317,-401.859431,-401.858487,-401.902205,9
89870,OC1CC2(C1)NC2C#N,4.239,74.11,-0.2698,0.0106,0.2804,0.135587,31.837,-417.974765,-417.966251,-417.965307,-418.008418,9
89871,OC1CC2(C1)OC2C#C,2.0211,75.48,-0.2568,0.0185,0.2753,0.133108,33.081,-421.7521,-421.743355,-421.742411,-421.785863,9
89872,OC1CC2(C1)OC2C#N,3.8322,70.08,-0.2802,-0.0041,0.2761,0.122831,30.977,-437.856726,-437.848361,-437.847417,-437.890281,9
89873,OC1CC2(CC2C#C)C1,0.8156,82.98,-0.2395,0.0449,0.2844,0.157429,34.714,-385.828809,-385.819812,-385.818867,-385.86263,9
89874,OC1CC2(CC2C#N)C1,3.4636,77.53,-0.2717,0.0251,0.2968,0.147272,32.522,-401.936957,-401.928347,-401.927402,-401.970604,9
89875,CC1CC2(C1)NC2C=O,3.6695,81.99,-0.2435,-0.0234,0.2201,0.16952,33.961,-403.126102,-403.116983,-403.116039,-403.160602,9
89876,CC1CC2(C1)OC2C=O,3.0501,77.22,-0.257,-0.0397,0.2173,0.15687,33.14,-423.008559,-422.999608,-422.998664,-423.04289,9
89877,CC1CC2(CC2C=O)C1,3.6065,85.89,-0.2421,-0.0144,0.2277,0.181112,34.65,-387.084963,-387.075759,-387.074815,-387.11932,9
89878,CC1CC2(CC2C=O)O1,3.5708,78.59,-0.2354,-0.0195,0.2159,0.157038,33.178,-423.01038,-423.001431,-423.000487,-423.044695,9
89879,CC1CC2(CN2C=O)C1,3.9144,82.18,-0.2478,0.0038,0.2516,0.169936,33.534,-403.137637,-403.128626,-403.127682,-403.171745,9
89880,CN1CC2(C1)NC2C=O,3.6933,79.29,-0.2254,-0.0283,0.1971,0.157911,32.829,-419.157223,-419.148286,-419.147342,-419.191293,9
89881,CN1CC2(C1)OC2C=O,2.5599,75.35,-0.2278,-0.043,0.1848,0.144956,32.196,-439.038592,-439.029713,-439.028769,-439.07267,9
89882,CN1CC2(C1)CN2C=O,3.7635,79.44,-0.2261,-0.0017,0.2244,0.158127,32.485,-419.16755,-419.158648,-419.157703,-419.201561,9
89883,OC1CC2(C1)NC2C=O,2.3357,74.42,-0.2486,-0.0285,0.22,0.146109,32.698,-439.049558,-439.04079,-439.039846,-439.083539,9
89884,OC1CC2(C1)OC2C=O,1.7785,70.89,-0.2603,-0.0421,0.2183,0.133056,32.111,-458.931561,-458.922842,-458.921897,-458.965591,9
89885,OC1CC2(CC2C=O)C1,2.1143,78.24,-0.2472,-0.0197,0.2275,0.157733,33.364,-423.009054,-423.000202,-422.999258,-423.042987,9
89886,OC1CC2(CN2C=O)C1,4.3532,74.83,-0.249,0.0018,0.2508,0.14631,32.362,-439.060982,-439.052225,-439.051281,-439.094878,9
89887,CC1CC2(C1)CN1CC21,1.7519,86.08,-0.2265,0.0775,0.304,0.194884,33.288,-367.158297,-367.14992,-367.148976,-367.191249,9
89888,CC1CC2(C1)OC1CC21,1.5,82.05,-0.2289,0.0735,0.3024,0.182104,32.915,-387.04252,-387.034264,-387.033319,-387.075266,9
89889,CC1CC2(CC3CC23)C1,0.1868,89.97,-0.245,0.0876,0.3326,0.206378,34.271,-351.121266,-351.112736,-351.111792,-351.154302,9
89890,CC1CC2(CC3CC23)O1,1.299,82.7,-0.2333,0.0841,0.3174,0.182406,32.771,-387.05296,-387.044652,-387.043708,-387.086083,9
89891,CC1CC2(CC3NC23)C1,1.4976,86.68,-0.2226,0.0844,0.307,0.194956,33.529,-367.158913,-367.150498,-367.149553,-367.191916,9
89892,CC1CC2(CC3NC23)O1,0.7176,79.23,-0.2292,0.0725,0.3017,0.170971,32.051,-403.090177,-403.081986,-403.081042,-403.123204,9
89893,CC1CC2(CC3OC23)C1,1.8613,82.54,-0.2457,0.0822,0.3279,0.18216,32.801,-387.042656,-387.034321,-387.033376,-387.075661,9
89894,CC1CC2(CC3OC23)O1,0.9899,75.16,-0.2381,0.0745,0.3126,0.158193,31.301,-422.973025,-422.964924,-422.963979,-423.006024,9
89895,CC1CC2(CN3CC23)O1,2.8764,78.85,-0.2285,0.0759,0.3045,0.170807,31.831,-403.088664,-403.080501,-403.079557,-403.121669,9
89896,CN1CC2(C1)OC1CC21,0.9273,80.06,-0.2154,0.0803,0.2957,0.170503,31.779,-403.075872,-403.067755,-403.066811,-403.108466,9
89897,OC1CC2(C1)CN1CC21,2.2775,78.72,-0.2278,0.0712,0.299,0.171399,32.075,-403.082373,-403.074279,-403.073335,-403.115022,9
89898,OC1CC2(C1)OC1CC21,1.3674,75.04,-0.23,0.069,0.2989,0.15866,31.58,-422.966745,-422.958838,-422.957893,-422.999086,9
89899,OC1CC2(CC3CC23)C1,1.1616,82.53,-0.2431,0.0776,0.3207,0.18288,33.072,-387.045507,-387.037252,-387.036308,-387.078276,9
89900,OC1CC2(CC3CN23)C1,3.0024,78.64,-0.2412,0.0738,0.315,0.171804,31.677,-403.087437,-403.079691,-403.078747,-403.11937,9
89901,OC1CC2(CC3NC23)C1,2.5692,78.92,-0.2276,0.0786,0.3063,0.171562,32.28,-403.083644,-403.075561,-403.074617,-403.116266,9
89902,OC1CC2(CC3OC23)C1,1.4839,75.17,-0.2466,0.0736,0.3202,0.158662,31.595,-422.966912,-422.958856,-422.957912,-422.999639,9
89903,CC1CC2(CC12)NC=O,3.6806,81.05,-0.2394,0.029,0.2685,0.170928,33.617,-403.148183,-403.139263,-403.138319,-403.182228,9
89904,CC1CC2(CC12)OC=N,3.254,82.19,-0.2554,0.0233,0.2787,0.170114,33.702,-403.117179,-403.108147,-403.107203,-403.151407,9
89905,CC1CC2(CC12)OC=O,3.9976,77.15,-0.2634,0.0049,0.2683,0.157903,32.71,-423.020208,-423.011382,-423.010437,-423.054087,9
89906,CC1CC2(CC=O)CC12,2.7665,83.95,-0.239,-0.0198,0.2192,0.181086,34.49,-387.07699,-387.067716,-387.066771,-387.111745,9
89907,CC1CC2(CC=O)CN12,2.2713,80.07,-0.2384,-0.0261,0.2123,0.169385,33.702,-403.116446,-403.107292,-403.106348,-403.151228,9
89908,CC1CC2(CC=O)NC12,2.971,80.47,-0.2287,-0.0243,0.2045,0.16951,33.807,-403.116546,-403.107342,-403.106398,-403.151427,9
89909,CC1CC2(CC=O)OC12,2.9127,76.6,-0.2471,-0.0271,0.22,0.156728,33.122,-423.003049,-422.993948,-422.993003,-423.037795,9
89910,CC1OC2(CC=O)CC12,3.3661,76.73,-0.2368,-0.0218,0.215,0.156685,33.212,-422.998171,-422.98906,-422.988116,-423.032993,9
89911,CN1CC2(CC12)NC=O,2.7598,78.05,-0.211,0.0253,0.2363,0.158868,32.812,-419.178463,-419.169598,-419.168654,-419.212582,9
89912,CN1CC2(CC12)OC=N,3.7008,79.28,-0.2161,0.0188,0.2349,0.158139,32.856,-419.145934,-419.13701,-419.136065,-419.180066,9
89913,CN1CC2(CC12)OC=O,4.0035,74.28,-0.2226,-0.0001,0.2225,0.145925,31.865,-439.048735,-439.040009,-439.039065,-439.082557,9
89914,CN1CC2(CC=O)CC12,2.7183,80.95,-0.2128,-0.0233,0.1895,0.169189,33.613,-403.10718,-403.098019,-403.097075,-403.141869,9
89915,OC1CC2(CC12)NC=O,4.3082,73.82,-0.2434,0.0273,0.2706,0.147303,32.376,-439.073014,-439.06433,-439.063386,-439.107005,9
89916,OC1CC2(CC12)OC=N,2.9432,74.95,-0.2557,0.0215,0.2772,0.146582,32.412,-439.042164,-439.033412,-439.032468,-439.076208,9
89917,OC1CC2(CC12)OC=O,3.7537,70.01,-0.2664,0.0029,0.2692,0.134393,31.405,-458.945052,-458.936518,-458.935574,-458.978711,9
89918,OC1CC2(CC=O)CC12,2.0129,76.69,-0.2425,-0.0218,0.2207,0.1576,33.202,-423.002445,-422.993442,-422.992498,-423.037029,9
89919,OC1CC2(CC=O)NC12,2.1715,72.73,-0.2411,-0.0301,0.2111,0.146533,32.029,-439.044447,-439.035759,-439.034815,-439.078891,9
89920,OC1CC2(CC=O)OC12,1.9302,68.98,-0.2537,-0.0331,0.2207,0.133559,31.494,-458.928483,-458.919825,-458.918881,-458.962921,9
89921,CC1CC2(CCC12)C#C,0.8285,89.61,-0.2415,0.0433,0.2849,0.181882,35.003,-349.903393,-349.894474,-349.89353,-349.936794,9
89922,CC1CC2(CCC12)C#N,4.3616,83.72,-0.2807,0.0231,0.3038,0.171828,32.766,-366.012191,-366.003643,-366.002699,-366.045529,9
89923,CC1CC2(CCN12)C#N,4.8767,79.93,-0.2312,0.0081,0.2394,0.159989,31.961,-382.043422,-382.035031,-382.034087,-382.076647,9
89924,CC1CC2(COC12)C#C,1.2212,82.41,-0.2469,0.0311,0.278,0.158116,33.176,-385.826674,-385.818043,-385.817099,-385.859848,9
89925,CC1CC2(COC12)C#N,3.207,76.76,-0.2671,0.0091,0.2763,0.14798,31.003,-401.933435,-401.925175,-401.924231,-401.966439,9
89926,CC1CC2(NCC12)C#N,3.5644,80.31,-0.2435,0.0112,0.2546,0.160586,32.015,-382.049496,-382.041187,-382.040243,-382.082318,9
89927,CC1CC2(OCC12)C#C,2.0122,82.3,-0.2447,0.0202,0.2649,0.157975,33.219,-385.823706,-385.815078,-385.814134,-385.857052,9
89928,CC1CC2(OCC12)C#N,4.7944,76.51,-0.2698,-0.0013,0.2685,0.147749,31.131,-401.929386,-401.921114,-401.92017,-401.96258,9
89929,CC1NC2(CCC12)C#N,3.5917,80.76,-0.243,0.0137,0.2567,0.160308,32.236,-382.053443,-382.045059,-382.044115,-382.086354,9
89930,CC1NC2(CNC12)C#N,2.8597,77.62,-0.241,0.0074,0.2485,0.148891,31.586,-398.091463,-398.083215,-398.082271,-398.124165,9
89931,CC1NC2(COC12)C#C,1.9881,79.3,-0.2304,0.0209,0.2513,0.146624,32.597,-401.867225,-401.858752,-401.857807,-401.900106,9
89932,CC1NC2(COC12)C#N,2.4792,73.73,-0.2526,-0.0014,0.2512,0.136358,30.521,-417.972186,-417.964077,-417.963132,-418.004872,9
89933,CC1OC2(CCC12)C#C,1.8264,82.51,-0.2427,0.0243,0.267,0.157769,33.415,-385.829138,-385.820492,-385.819548,-385.862352,9
89934,CC1OC2(CCC12)C#N,4.7602,76.73,-0.2675,0.0032,0.2707,0.147555,31.32,-401.935052,-401.926771,-401.925827,-401.968048,9
89935,CC1OC2(CNC12)C#C,2.3424,79.32,-0.2306,0.0194,0.25,0.146482,32.699,-401.867882,-401.859404,-401.85846,-401.900746,9
89936,CC1OC2(CNC12)C#N,4.1178,73.66,-0.2503,-0.0027,0.2477,0.136211,30.632,-417.973,-417.96488,-417.963936,-418.005669,9
89937,CC1OC2(COC12)C#C,1.0635,75.47,-0.2486,0.0107,0.2593,0.133988,31.596,-421.749741,-421.741429,-421.740485,-421.782504,9
89938,CC1OC2(COC12)C#N,3.2317,69.89,-0.2725,-0.0122,0.2603,0.123658,29.566,-437.853417,-437.845452,-437.844507,-437.886003,9
89939,CN1CC2(CCC12)C#N,3.7215,81.54,-0.2273,0.0179,0.2452,0.159794,31.935,-382.046619,-382.038152,-382.037208,-382.079747,9
89940,CN1CC2(NCC12)C#N,3.0208,78.32,-0.227,0.0051,0.2321,0.148266,31.378,-398.082152,-398.073815,-398.07287,-398.115069,9
89941,CN1CC2(OCC12)C#C,2.1968,79.93,-0.2178,0.0158,0.2336,0.145924,32.431,-401.856466,-401.847943,-401.846999,-401.889464,9
89942,CN1CC2(OCC12)C#N,4.2429,74.3,-0.2357,-0.0065,0.2291,0.135651,30.382,-417.961227,-417.953044,-417.9521,-417.994074,9
89943,OC1CC2(CCC12)C#C,1.3885,81.92,-0.2466,0.0385,0.285,0.158378,33.773,-385.829052,-385.820419,-385.819475,-385.862144,9
89944,OC1CC2(CCC12)C#N,4.0503,76.22,-0.2765,0.018,0.2944,0.148355,31.514,-401.93702,-401.928794,-401.927849,-401.969908,9
89945,OC1CC2(CNC12)C#N,3.0625,73.01,-0.2572,0.0116,0.2688,0.137752,29.996,-417.980832,-417.973082,-417.972138,-418.013206,9
89946,OC1CC2(COC12)C#C,2.5428,75.23,-0.248,0.0288,0.2768,0.134351,32.045,-421.746004,-421.737552,-421.736608,-421.779126,9
89947,OC1CC2(COC12)C#N,3.1703,69.76,-0.267,0.0072,0.2742,0.124182,29.882,-437.852476,-437.844395,-437.843451,-437.885443,9
89948,OC1CC2(NCC12)C#N,2.0475,72.99,-0.2591,0.0048,0.264,0.137627,30.174,-417.975668,-417.967931,-417.966986,-418.007849,9
89949,OC1CC2(OCC12)C#C,1.1853,74.65,-0.2557,0.0155,0.2712,0.134605,31.78,-421.748697,-421.740432,-421.739488,-421.781983,9
89950,OC1CC2(OCC12)C#N,3.1904,69.07,-0.2791,-0.0064,0.2727,0.124241,29.777,-437.853668,-437.845702,-437.844758,-437.887066,9
89951,CC1CC2(CCC12)C=O,2.7956,83.55,-0.2428,-0.0232,0.2196,0.182103,33.603,-387.082064,-387.073233,-387.072289,-387.115779,9
89952,CC1CC2(CCN12)C=O,2.9377,79.28,-0.2193,-0.0306,0.1887,0.17021,32.873,-403.115112,-403.106362,-403.105418,-403.148995,9
89953,CC1CC2(COC12)C=O,1.1664,76.49,-0.2532,-0.0356,0.2176,0.15824,31.847,-423.004474,-422.9959,-422.994955,-423.038032,9
89954,CC1CC2(OCC12)C=O,2.8378,76.02,-0.244,-0.0374,0.2066,0.157905,32.111,-423.003405,-422.994746,-422.993801,-423.037237,9
89955,CC1NC2(COC12)C=O,1.0618,73.37,-0.2376,-0.0448,0.1928,0.146928,31.17,-439.046656,-439.038323,-439.037379,-439.079667,9
89956,CC1OC2(CCC12)C=O,2.9883,76.17,-0.2424,-0.0363,0.2061,0.157771,32.255,-423.00874,-423.000098,-422.999154,-423.042341,9
89957,CC1OC2(CNC12)C=O,2.2791,73.41,-0.2357,-0.0416,0.1941,0.146523,31.53,-439.047849,-439.039399,-439.038454,-439.081022,9
89958,CC1OC2(COC12)C=O,2.1837,69.31,-0.2551,-0.0494,0.2057,0.133944,30.494,-458.928287,-458.919957,-458.919013,-458.961486,9
89959,CN1CC2(NCC12)C=O,2.1605,78.48,-0.216,-0.0387,0.1773,0.158515,32.254,-419.153511,-419.144876,-419.143932,-419.186888,9
89960,CN1CC2(OCC12)C=O,2.2947,74.11,-0.2235,-0.043,0.1806,0.145996,31.265,-439.036312,-439.027807,-439.026863,-439.069663,9
89961,OC1CC2(CCC12)C=O,3.2484,76.01,-0.249,-0.0288,0.2202,0.158546,32.405,-423.007428,-422.998847,-422.997903,-423.040958,9
89962,OC1CC2(COC12)C=O,2.0131,68.9,-0.2607,-0.0425,0.2182,0.135206,30.131,-458.93024,-458.922204,-458.921259,-458.963227,9
89963,OC1CC2(OCC12)C=O,1.9625,68.59,-0.2501,-0.0427,0.2075,0.134386,30.858,-458.928036,-458.919649,-458.918705,-458.961729,9
89964,CC1CC2(CCC2)C1=O,2.5533,83.47,-0.2294,-0.0162,0.2132,0.181921,34.012,-387.096759,-387.087665,-387.086721,-387.131033,9
89965,CC1CC2(CCO2)C1=O,3.2774,76.46,-0.2253,-0.0294,0.196,0.158034,32.386,-423.017405,-423.008529,-423.007585,-423.051531,9
89966,CC1CC2(COC2)C1=O,3.2378,76.09,-0.2395,-0.0299,0.2096,0.158038,32.211,-423.012644,-423.003734,-423.00279,-423.047047,9
89967,CC1NC2(CCC2)C1=O,2.5116,80.26,-0.2349,-0.0215,0.2134,0.170571,33.389,-403.140523,-403.131661,-403.130717,-403.174228,9
89968,CC1NC2(COC2)C1=O,3.1389,72.94,-0.2441,-0.0345,0.2096,0.146482,31.698,-439.055488,-439.04676,-439.045815,-439.089406,9
89969,CC1OC2(CCC2)C1=O,1.0679,76.54,-0.2454,-0.0287,0.2168,0.157854,32.508,-423.024555,-423.015792,-423.014848,-423.058324,9
89970,CC1OC2(COC2)C1=O,2.2097,69.27,-0.252,-0.0427,0.2093,0.133841,30.784,-458.938158,-458.929562,-458.928618,-458.972023,9
89971,CN1CC2(C1=O)CCC2,3.3642,81.68,-0.2392,0.0377,0.2769,0.171373,32.749,-403.163866,-403.154862,-403.153918,-403.19793,9
89972,CN1CC2(CCO2)C1=O,3.726,74.65,-0.2314,0.0172,0.2487,0.147421,31.154,-439.084606,-439.075806,-439.074862,-439.118695,9
89973,CN1CC2(C1=O)COC2,4.156,74.28,-0.2476,0.023,0.2706,0.147464,30.979,-439.079786,-439.070943,-439.069999,-439.114056,9
89974,OC1CC2(CCC2)C1=O,2.3996,76.12,-0.2429,-0.0274,0.2155,0.158288,32.866,-423.017934,-423.009034,-423.00809,-423.051863,9
89975,OC1CC2(CCO2)C1=O,3.1355,69.13,-0.2367,-0.0401,0.1966,0.134351,31.219,-458.937672,-458.929019,-458.928075,-458.971533,9
89976,OC1CC2(COC2)C1=O,1.8571,68.86,-0.2498,-0.0405,0.2093,0.134361,31.085,-458.933329,-458.924589,-458.923645,-458.967467,9
89977,CC1C(O)CC11CCC1,1.2614,85.39,-0.2473,0.0734,0.3207,0.205432,36.414,-388.270599,-388.261204,-388.26026,-388.304457,9
89978,CC1C(O)CC11CCO1,1.5483,78.29,-0.2348,0.0678,0.3026,0.181552,34.721,-424.199404,-424.190254,-424.18931,-424.233285,9
89979,CC1C(O)CC11COC1,2.1466,77.87,-0.2423,0.0652,0.3074,0.18165,34.579,-424.18911,-424.179866,-424.178922,-424.223369,9
89980,CC1CC2(CCC2)C1C,0.141,92.28,-0.259,0.0785,0.3375,0.229046,37.509,-352.344828,-352.335277,-352.334333,-352.378763,9
89981,CC1CC2(CCC2)C1O,1.3909,85.03,-0.2441,0.0651,0.3092,0.205771,36.208,-388.272737,-388.263434,-388.26249,-388.306512,9
89982,CC1CC2(CCO2)C1C,1.5356,85.48,-0.2348,0.072,0.3068,0.205223,35.933,-388.273847,-388.264418,-388.263474,-388.308054,9
89983,CC1CC2(CCO2)C1O,2.2137,78.0,-0.2443,0.0585,0.3027,0.18234,34.123,-424.20339,-424.194507,-424.193563,-424.236953,9
89984,CC1CC2(COC2)C1C,2.068,84.68,-0.2404,0.063,0.3033,0.205279,35.669,-388.263546,-388.254145,-388.253201,-388.297927,9
89985,CC1CC2(COC2)C1O,2.4462,77.53,-0.2446,0.0511,0.2957,0.181987,34.369,-424.190536,-424.18143,-424.180486,-424.224455,9
89986,CC1N(C)CC11CCO1,2.3325,82.74,-0.2026,0.0774,0.28,0.193071,35.147,-404.305881,-404.296495,-404.29555,-404.34016,9
89987,CC1NC2(COC2)C1O,2.5326,74.98,-0.2359,0.0559,0.2918,0.170465,33.791,-440.236334,-440.227335,-440.226391,-440.270264,9
89988,CC1OC2(CCC2)C1C,1.5353,85.37,-0.2342,0.0787,0.313,0.205221,35.964,-388.278552,-388.269229,-388.268285,-388.312844,9
89989,CC1OC2(CCC2)C1O,0.5066,78.32,-0.2434,0.0571,0.3005,0.181563,34.806,-424.205074,-424.195935,-424.194991,-424.239202,9
89990,CC1OC2(COC2)C1C,2.6725,77.93,-0.2459,0.0677,0.3136,0.181244,34.246,-424.195435,-424.186231,-424.185287,-424.230065,9
89991,CC1OC2(COC2)C1O,2.2357,70.92,-0.25,0.0455,0.2955,0.157595,33.088,-460.12031,-460.111302,-460.110358,-460.154623,9
89992,OC1CC2(CCC2)C1O,1.1282,78.21,-0.2467,0.0566,0.3033,0.182357,34.698,-424.199337,-424.190347,-424.189402,-424.233079,9
89993,OC1CC2(CCO2)C1O,3.5698,70.74,-0.2446,0.0457,0.2903,0.159194,32.291,-460.12947,-460.121124,-460.120179,-460.162763,9
89994,OC1CC2(COC2)C1O,1.366,70.75,-0.2446,0.0465,0.2911,0.158529,32.896,-460.117019,-460.108175,-460.107231,-460.151092,9
89995,CC1CC2(CCC2)C=C1,0.1574,92.16,-0.2306,0.027,0.2576,0.206895,34.49,-351.164275,-351.155547,-351.154603,-351.197717,9
89996,CC1CC2(CCO2)C=C1,1.7338,85.05,-0.2358,0.0137,0.2496,0.183179,32.78,-387.091596,-387.083067,-387.082123,-387.125243,9
89997,CC1CC2(COC2)C=C1,2.053,84.37,-0.2415,0.0152,0.2567,0.183274,32.558,-387.083364,-387.074801,-387.073857,-387.11731,9
89998,CC1OC2(CCC2)C=C1,1.196,85.63,-0.225,0.0175,0.2425,0.182649,33.133,-387.094977,-387.086533,-387.085589,-387.128073,9
89999,CC1OC2(COC2)C=C1,2.6513,77.82,-0.2379,0.006,0.2438,0.158794,31.343,-423.011973,-423.00368,-423.002736,-423.045278,9
90000,OC1CC2(CCC2)C=C1,1.7824,84.25,-0.2447,0.012,0.2567,0.183716,33.128,-387.088635,-387.080223,-387.079279,-387.121913,9
90001,OC1CC2(CCO2)C=C1,1.7166,77.43,-0.2435,0.0013,0.2448,0.15986,31.456,-423.015964,-423.007765,-423.006821,-423.049319,9
90002,OC1CC2(COC2)C=C1,1.1652,76.88,-0.2472,0.0015,0.2487,0.15989,31.269,-423.007397,-422.99913,-422.998186,-423.041165,9
90003,CC1CC2(C1)NCC2=O,2.4874,79.68,-0.2363,-0.0246,0.2117,0.170604,33.252,-403.137676,-403.129005,-403.128061,-403.170965,9
90004,CC1CC2(C1)OCC2=O,1.0864,76.12,-0.2531,-0.032,0.2211,0.157961,32.311,-423.019822,-423.011294,-423.01035,-423.053041,9
90005,CC1CC2(CCC2=O)C1,2.6124,83.15,-0.235,-0.0212,0.2138,0.181844,33.957,-387.097263,-387.088337,-387.087393,-387.131515,9
90006,CC1CC2(CCC2=O)O1,2.9954,76.27,-0.2277,-0.0317,0.1959,0.157804,32.481,-423.02371,-423.015031,-423.014087,-423.057584,9
90007,CC1CC2(CNC2=O)C1,3.4641,79.84,-0.2442,0.0349,0.2791,0.171406,33.139,-403.166919,-403.158164,-403.15722,-403.20037,9
90008,CC1CC2(CNC2=O)O1,3.5017,72.93,-0.2321,0.0183,0.2504,0.147348,31.645,-439.093027,-439.084475,-439.08353,-439.126674,9
90009,CC1CC2(COC2=N)C1,2.4017,79.88,-0.2606,0.0257,0.2863,0.1715,32.58,-403.142926,-403.134433,-403.133489,-403.176095,9
90010,CC1CC2(COC2=N)N1,1.3473,76.54,-0.2337,0.0155,0.2491,0.160235,31.939,-419.188337,-419.179985,-419.179041,-419.221329,9
90011,CC1CC2(COC2=N)O1,2.641,73.15,-0.2559,0.0077,0.2636,0.147297,31.149,-439.069259,-439.060926,-439.059982,-439.102716,9
90012,CC1CC2(COC2=O)C1,4.0118,74.91,-0.2684,0.0085,0.2768,0.159568,31.52,-423.047623,-423.039291,-423.038346,-423.080672,9
90013,CC1CC2(COC2=O)N1,3.0927,71.61,-0.2382,-0.0017,0.2365,0.148239,30.913,-439.09204,-439.083836,-439.082892,-439.124952,9
90014,CC1CC2(COC2=O)O1,4.2106,68.17,-0.2545,-0.0091,0.2455,0.135354,30.096,-458.972522,-458.964336,-458.963392,-459.005982,9
90015,CN1CC2(C1)C(=O)CN2,3.0713,77.86,-0.2207,-0.0262,0.1945,0.158573,32.316,-419.168944,-419.160272,-419.159327,-419.202503,9
90016,CN1CC2(C1)C(=O)CO2,1.7082,74.34,-0.2249,-0.0346,0.1903,0.145908,31.404,-439.050291,-439.041728,-439.040784,-439.083871,9
90017,OC1CC2(C1)NCC2=O,3.4787,72.39,-0.2429,-0.0382,0.2047,0.147549,31.483,-439.064122,-439.056046,-439.055101,-439.096641,9
90018,OC1CC2(C1)OCC2=O,2.1547,68.85,-0.2578,-0.0454,0.2124,0.134856,30.605,-458.944985,-458.937027,-458.936083,-458.977453,9
90019,OC1CC2(CCC2=O)C1,3.8796,75.87,-0.2494,-0.0348,0.2146,0.158833,32.117,-423.024876,-423.016597,-423.015652,-423.057973,9
90020,OC1CC2(CNC2=O)C1,2.9056,73.02,-0.2466,0.0305,0.2771,0.14774,32.004,-439.091737,-439.083192,-439.082248,-439.125289,9
90021,OC1CC2(COC2=N)C1,3.2822,72.72,-0.2478,0.0143,0.262,0.148542,30.686,-439.071178,-439.06336,-439.062416,-439.103376,9
90022,OC1CC2(COC2=O)C1,4.9057,68.64,-0.2642,0.0061,0.2703,0.135735,30.475,-458.971348,-458.963173,-458.962229,-459.004479,9
90023,CC1CC2(C1)OCC2C,1.5889,85.25,-0.2349,0.0716,0.3065,0.204968,35.938,-388.274379,-388.264961,-388.264017,-388.30892,9
90024,CC1CC2(C1)OCC2O,0.6969,78.15,-0.2445,0.0643,0.3087,0.181911,34.478,-424.199984,-424.191063,-424.190119,-424.233495,9
90025,CC1CC2(CCC2C)C1,0.0511,93.27,-0.2614,0.0868,0.3482,0.228807,37.612,-352.348564,-352.338961,-352.338017,-352.382722,9
90026,CC1CC2(CCC2C)O1,1.3827,85.98,-0.234,0.0812,0.3152,0.204979,36.053,-388.281797,-388.272433,-388.271489,-388.316044,9
90027,CC1CC2(CCC2O)C1,1.2524,86.35,-0.2512,0.0761,0.3273,0.205275,36.44,-388.274493,-388.2651,-388.264156,-388.308522,9
90028,CC1CC2(CCC2O)O1,1.3947,78.84,-0.2349,0.0659,0.3007,0.181611,34.807,-424.207642,-424.198558,-424.197614,-424.241531,9
90029,CC1CC2(COC2C)C1,1.8774,85.77,-0.239,0.0767,0.3157,0.204864,35.928,-388.272064,-388.262591,-388.261647,-388.30659,9
90030,CC1CC2(COC2C)O1,2.4406,78.57,-0.2439,0.0727,0.3165,0.180997,34.405,-424.203116,-424.193929,-424.192984,-424.237424,9
90031,CC1CCC11CC(O)C1,1.6111,85.55,-0.2541,0.077,0.3312,0.205491,36.323,-388.273423,-388.26417,-388.263226,-388.307182,9
90032,CC1COC11CC(O)C1,1.5885,78.23,-0.2368,0.068,0.3047,0.181731,34.527,-424.199554,-424.190584,-424.18964,-424.233301,9
90033,CC1COC11CN(C)C1,2.4302,83.27,-0.2097,0.0817,0.2914,0.193003,34.992,-404.306919,-404.297542,-404.296598,-404.341425,9
90034,CC1OCC11CC(O)C1,1.9782,78.56,-0.2413,0.0709,0.3122,0.181339,34.734,-424.196324,-424.187124,-424.18618,-424.230582,9
90035,CN1CC2(C1)OCC2O,1.9365,76.58,-0.2111,0.062,0.2731,0.169519,33.812,-440.231378,-440.22221,-440.221265,-440.265596,9
90036,OC1CC2(C1)OCC2O,2.7833,71.2,-0.2438,0.0462,0.29,0.158676,32.957,-460.124281,-460.115858,-460.114914,-460.157057,9
90037,OC1CC2(CCC2O)C1,3.0256,78.52,-0.2377,0.0587,0.2964,0.182705,34.456,-424.201583,-424.193004,-424.192059,-424.234256,9
90038,CC12CC3(CC(O)C13)C2,1.3028,84.94,-0.2252,0.0645,0.2898,0.18214,33.775,-386.973994,-386.965723,-386.964779,-387.006085,9
90039,CC12CC3(CC(O)C13)O2,2.9119,78.55,-0.2366,-0.0113,0.2253,0.158339,33.744,-423.063123,-423.054139,-423.053195,-423.096984,9
90040,CC1CC23CC(C)(C2)C13,0.2178,92.03,-0.2254,0.0785,0.3039,0.205752,35.066,-351.047197,-351.038601,-351.037657,-351.07966,9
90041,CC1CC23CC(C)(O2)C13,1.6594,84.33,-0.2228,0.076,0.2988,0.180983,34.061,-386.978189,-386.969765,-386.96882,-387.010433,9
90042,CC1CC23CC(O)(C2)C13,1.2093,84.26,-0.2368,0.0795,0.3163,0.182322,33.839,-386.975817,-386.967509,-386.966565,-387.00803,9
90043,CC1OC23CC(C)(C2)C13,1.8139,84.21,-0.2349,0.0662,0.3011,0.181678,33.739,-386.962515,-386.954188,-386.953244,-386.994713,9
90044,CC1OC23CC(O)(C2)C13,1.3669,76.65,-0.2381,0.0584,0.2964,0.158026,32.606,-422.887907,-422.879817,-422.878873,-422.919933,9
90045,CN1CC23CC(C)(C2)C13,0.6751,89.61,-0.2041,0.0782,0.2823,0.193793,34.027,-367.084786,-367.076379,-367.075435,-367.117069,9
90046,CN1CC23CC(C)(O2)C13,2.2953,82.23,-0.203,0.0693,0.2722,0.168672,33.257,-403.003532,-402.995147,-402.994203,-403.035869,9
90047,CN1CC23CC(O)(C2)C13,1.1451,81.81,-0.2103,0.0747,0.285,0.170331,32.809,-403.013308,-403.005146,-403.004202,-403.045427,9
90048,OC1CC23CC(O)(C2)C13,2.0061,77.15,-0.2352,0.0635,0.2987,0.158565,32.625,-422.902411,-422.894349,-422.893405,-422.934392,9
90049,CC1CC23CC(C12)C3=O,3.3958,81.56,-0.2373,0.0145,0.2518,0.159556,30.93,-385.794654,-385.786876,-385.785931,-385.826671,9
90050,CC1CC23CC(N12)C3=O,3.8756,78.57,-0.2269,0.0061,0.233,0.146713,30.762,-401.828257,-401.820463,-401.819519,-401.86029,9
90051,CC1CC23NC(C12)C3=O,2.0115,78.61,-0.2477,0.0013,0.2489,0.147892,30.221,-401.838109,-401.83042,-401.829476,-401.870088,9
90052,CC1CC23OC(C12)C3=O,2.9932,74.56,-0.2557,-0.0097,0.2459,0.134512,29.887,-421.717434,-421.709748,-421.708804,-421.749486,9
90053,CC1OC23CC(C12)C3=O,3.5477,74.11,-0.2422,0.0015,0.2437,0.135007,29.756,-421.708116,-421.700529,-421.699584,-421.739985,9
90054,CN1CC23CC(C12)C3=O,2.7022,78.89,-0.2242,0.0041,0.2283,0.147561,29.878,-401.829995,-401.822435,-401.821491,-401.861807,9
90055,CN1CC23NC(C12)C3=O,1.737,76.26,-0.217,-0.0048,0.2122,0.135576,29.384,-417.863787,-417.856202,-417.855258,-417.895723,9
90056,CN1CC23OC(C12)C3=O,3.0159,72.08,-0.2245,-0.0169,0.2075,0.122151,29.118,-437.740749,-437.733124,-437.73218,-437.772824,9
90057,OC1CC23CC(C12)C3=O,3.7382,74.29,-0.2372,0.0145,0.2517,0.135905,29.632,-421.720933,-421.713475,-421.712531,-421.752592,9
90058,OC1CC23NC(C12)C3=O,0.4276,71.05,-0.2501,-0.0105,0.2396,0.124952,28.248,-437.768259,-437.761188,-437.760244,-437.799673,9
90059,OC1CC23OC(C12)C3=O,1.3785,67.16,-0.2598,-0.0206,0.2392,0.111392,28.114,-457.645345,-457.638212,-457.637267,-457.676877,9
90060,CC12C(O)CC11CC2C1,1.5143,84.07,-0.2205,0.0648,0.2853,0.18233,33.599,-386.964634,-386.956507,-386.955563,-386.996444,9
90061,CC12C(O)CC11CC2O1,2.6962,76.19,-0.2342,0.0627,0.2969,0.158259,31.924,-422.899044,-422.89131,-422.890365,-422.930563,9
90062,CC12C(O)CC11CN2C1,3.1121,80.43,-0.2003,0.0466,0.2469,0.170282,33.193,-402.983198,-402.974999,-402.974055,-403.015207,9
90063,CC1CC23CC(C2)C13C,0.3564,91.21,-0.2197,0.08,0.2997,0.206037,34.799,-351.0374,-351.029005,-351.028061,-351.069516,9
90064,CC1CC23CC(C2)C13O,0.8986,83.91,-0.2076,0.0774,0.285,0.182319,33.733,-386.969943,-386.961735,-386.960791,-387.001924,9
90065,CC1CC23CC(O2)C13C,1.8361,83.68,-0.2239,0.075,0.2989,0.181073,33.884,-386.968167,-386.95984,-386.958896,-387.000211,9
90066,CC1CC23CC(O2)C13O,2.0302,76.55,-0.2157,0.0624,0.278,0.157504,32.645,-422.896016,-422.88797,-422.887025,-422.927804,9
90067,CC1CC23CN(C2)C13C,1.9117,87.51,-0.1996,0.0573,0.2568,0.194134,34.309,-367.057201,-367.048808,-367.047864,-367.089376,9
90068,CC1OC23CC(C2)C13C,1.6264,83.46,-0.2291,0.0677,0.2969,0.181655,33.609,-386.953054,-386.944854,-386.94391,-386.985011,9
90069,CC1OC23CC(C2)C13O,2.7175,76.29,-0.2233,0.0636,0.2869,0.157557,32.713,-422.883907,-422.875629,-422.874685,-422.916475,9
90070,CC1OC23CN(C2)C13C,0.7296,80.2,-0.2172,0.0343,0.2515,0.169556,33.234,-402.974277,-402.966007,-402.965063,-403.006382,9
90071,CN1CC23CC(O2)C13C,2.5567,80.99,-0.198,0.0698,0.2678,0.168919,33.085,-402.992926,-402.984696,-402.983752,-403.024932,9
90072,OC1CC23CC(C2)C13O,0.7866,76.73,-0.2097,0.0617,0.2713,0.158587,32.576,-422.895878,-422.887908,-422.886964,-422.927594,9
90073,OC1CC23CC(N2)C13O,2.0527,73.03,-0.2317,0.0715,0.3032,0.147928,30.903,-438.945021,-438.937589,-438.936645,-438.976235,9
90074,OC1CC23CC(O2)C13O,1.8214,69.06,-0.2361,0.0572,0.2934,0.1347,30.749,-458.826657,-458.819167,-458.818222,-458.857948,9
90075,CC1CC23CC(C2)CC13,0.0849,89.58,-0.2527,0.0858,0.3386,0.208799,32.36,-351.112268,-351.104654,-351.10371,-351.143736,9
90076,CC1CC23CC(C2)OC13,1.5389,82.31,-0.234,0.0812,0.3152,0.184523,31.072,-387.026512,-387.019075,-387.018131,-387.057918,9
90077,CC1CC23CC(CC12)O3,1.4364,82.77,-0.2336,0.0913,0.3249,0.184156,31.236,-387.046442,-387.038982,-387.038038,-387.077862,9
90078,CC1OC23CC(C2)CC13,1.743,81.97,-0.2399,0.0825,0.3225,0.184946,30.845,-387.032602,-387.025293,-387.024349,-387.06383,9
90079,CC1OC23CC(C2)OC13,0.5494,74.97,-0.2417,0.061,0.3027,0.16035,29.677,-422.942349,-422.935171,-422.934227,-422.973558,9
90080,CC1OC23CN(C2)CC13,1.434,78.28,-0.2351,0.0765,0.3116,0.173361,30.033,-403.057563,-403.050355,-403.04941,-403.088758,9
90081,CN1CC23CC(CC12)O3,2.0899,80.18,-0.2098,0.0906,0.3003,0.172209,30.235,-403.073204,-403.065885,-403.064941,-403.10451,9
90082,OC1CC23CC(C2)CC13,1.5954,82.25,-0.2509,0.0719,0.3229,0.185066,31.211,-387.037867,-387.030471,-387.029527,-387.069197,9
90083,OC1CC23CC(C2)OC13,2.6448,75.36,-0.235,0.0668,0.3018,0.160809,29.792,-422.951251,-422.944139,-422.943194,-422.982278,9
90084,OC1CC23CC(CC12)O3,0.436,75.38,-0.234,0.074,0.308,0.160574,30.084,-422.970834,-422.963619,-422.962675,-423.002048,9
90085,CC1C2CC11CC(O)C21,1.5262,84.43,-0.2271,0.0644,0.2915,0.182571,33.389,-386.965214,-386.956984,-386.95604,-386.997369,9
90086,CC1C2CC11CN(C)C21,0.6588,89.31,-0.205,0.0762,0.2812,0.194197,33.606,-367.076302,-367.067995,-367.06705,-367.10855,9
90087,CC1C2OC11CC(O)C21,2.8329,76.79,-0.2228,0.049,0.2717,0.157395,32.764,-422.870929,-422.862739,-422.861795,-422.903,9
90088,CC1C2OC11CN(C)C21,1.7438,81.79,-0.219,0.0456,0.2646,0.169019,32.99,-402.977351,-402.96905,-402.968106,-403.009594,9
90089,CC1CC23CC(C12)N3C,1.187,89.32,-0.212,0.071,0.283,0.193765,34.204,-367.059337,-367.050895,-367.049951,-367.091679,9
90090,CC1CC23CC(C2C)C13,0.3458,91.63,-0.2275,0.0794,0.3069,0.206266,34.591,-351.038453,-351.029948,-351.029004,-351.070919,9
90091,CC1CC23CC(C2C)N13,1.2834,88.52,-0.2008,0.0813,0.282,0.193808,34.318,-367.078012,-367.069521,-367.068577,-367.110465,9
90092,CC1CC23CC(C2O)C13,1.5351,84.08,-0.2369,0.0683,0.3053,0.182719,33.415,-386.966372,-386.958146,-386.957202,-386.99855,9
90093,CC1CC23CC(C2O)N13,1.7987,81.4,-0.205,0.0688,0.2738,0.170189,33.116,-403.006299,-402.998085,-402.997141,-403.038436,9
90094,CC1CC23CN(C2C)C13,1.9501,88.02,-0.2031,0.057,0.2601,0.194286,34.155,-367.057944,-367.049453,-367.048509,-367.090441,9
90095,CC1CC23OC(C2C)C13,2.3179,83.92,-0.2218,0.0589,0.2807,0.181129,33.972,-386.945045,-386.936569,-386.935625,-386.977449,9
90096,CC1CC23OC(C2O)C13,2.4451,76.54,-0.2382,0.0488,0.2869,0.158277,32.058,-422.87525,-422.867345,-422.866401,-422.907143,9
90097,CC1N2CC11CC(O)C21,3.1183,80.89,-0.2041,0.0459,0.2499,0.170462,33.023,-402.983405,-402.975151,-402.974207,-403.015637,9
90098,CC1OC23CC(C2C)C13,1.4793,83.87,-0.2373,0.0637,0.301,0.182104,33.301,-386.954279,-386.946007,-386.945063,-386.986547,9
90099,CC1OC23CC(C2O)C13,2.7771,76.51,-0.2394,0.0612,0.3007,0.158562,32.051,-422.88097,-422.873016,-422.872072,-422.912873,9
90100,CC1OC23CN(C2C)C13,0.4875,80.66,-0.2221,0.0332,0.2553,0.169834,32.99,-402.975067,-402.966742,-402.965798,-403.007462,9
90101,CN1CC23CC(C12)N3C,0.5339,86.75,-0.2129,0.0624,0.2752,0.181785,33.174,-383.094069,-383.085825,-383.084881,-383.126213,9
90102,CN1CC23CC(C2O)C13,1.0094,81.69,-0.2076,0.0748,0.2824,0.170775,32.362,-403.004102,-402.996081,-402.995137,-403.036049,9
90103,CN1CC23NC(C2O)C13,3.0099,78.22,-0.2187,0.0507,0.2694,0.159345,31.384,-419.034518,-419.026783,-419.025839,-419.066258,9
90104,CN1CC23OC(C2O)C13,2.3341,74.2,-0.2282,0.0335,0.2616,0.1461,31.144,-438.905932,-438.898165,-438.89722,-438.937724,9
90105,OC1CC23CC(C2O)C13,1.3159,77.01,-0.2316,0.0632,0.2948,0.159149,32.126,-422.893827,-422.885918,-422.884973,-422.925615,9
90106,OC1CC23NC(C2O)C13,3.421,73.44,-0.2259,0.0514,0.2773,0.14779,31.063,-438.926814,-438.919236,-438.918291,-438.958333,9
90107,OC1CC23OC(C2O)C13,3.1479,69.48,-0.2389,0.0421,0.281,0.134548,30.816,-458.800994,-458.793396,-458.792451,-458.832535,9
90108,CC1CC23CC(C=C2)C13,0.2407,87.94,-0.2115,0.0112,0.2227,0.183751,31.593,-349.846791,-349.839374,-349.83843,-349.877961,9
90109,CC1CC23OC(C=C2)C13,2.1389,79.87,-0.2259,-0.0095,0.2165,0.15911,30.681,-385.7521,-385.744769,-385.743825,-385.783244,9
90110,CC1OC23CC(C=C2)C13,1.6721,80.28,-0.2227,0.0027,0.2254,0.159633,30.297,-385.758898,-385.751716,-385.750772,-385.789886,9
90111,CN1CC23NC(C=C2)C13,1.8642,82.47,-0.2137,0.0059,0.2196,0.159793,30.238,-381.907078,-381.899806,-381.898862,-381.938255,9
90112,CN1CC23OC(C=C2)C13,1.7879,78.33,-0.2258,-0.0067,0.2191,0.146933,29.763,-401.78359,-401.776373,-401.775429,-401.814743,9
90113,OC1CC23CC(C=C2)C13,1.7442,80.73,-0.2219,-0.0046,0.2173,0.160406,30.074,-385.775093,-385.768125,-385.767181,-385.805823,9
90114,OC1CC23OC(C=C2)C13,2.6993,72.95,-0.2249,-0.0048,0.2201,0.135311,29.461,-421.67508,-421.668019,-421.667075,-421.705984,9
90115,CC1CC23CC(CC2)C13,0.2016,90.33,-0.2268,0.0748,0.3015,0.208555,32.604,-351.071855,-351.064169,-351.063225,-351.103393,9
90116,CC1CC23CC(CO2)C13,1.4658,83.17,-0.2193,0.0745,0.2937,0.184145,31.201,-387.001757,-386.994373,-386.993429,-387.032939,9
90117,CC1CC23CC(OC2)C13,1.7143,83.18,-0.2285,0.0659,0.2944,0.184302,31.191,-386.99009,-386.982573,-386.981629,-387.02164,9
90118,CC1CC23CCC(O2)C13,1.6073,82.07,-0.2388,0.083,0.3218,0.184322,31.179,-387.042738,-387.03526,-387.034316,-387.074106,9
90119,CC1OC23CC(CC2)C13,1.7225,82.8,-0.2336,0.057,0.2906,0.184209,31.428,-386.984084,-386.97657,-386.975626,-387.015538,9
90120,CC1OC23CC(OC2)C13,1.1163,75.93,-0.2372,0.0422,0.2794,0.159914,30.021,-422.900408,-422.893101,-422.892157,-422.931769,9
90121,CC1OC23CN(CC2)C13,0.889,79.31,-0.2198,0.0338,0.2537,0.172174,30.948,-403.001606,-402.994118,-402.993174,-403.033069,9
90122,CN1CC23CC(CO2)C13,2.0442,81.1,-0.2048,0.0691,0.2739,0.17181,30.373,-403.030151,-403.022813,-403.021868,-403.061438,9
90123,CN1CC23CCC(O2)C13,2.2574,79.74,-0.207,0.0823,0.2893,0.172128,30.347,-403.07005,-403.062645,-403.061701,-403.101454,9
90124,OC1CC23CC(CC2)C13,1.3868,83.32,-0.2255,0.0654,0.2909,0.184852,31.343,-386.999794,-386.992408,-386.991464,-387.031011,9
90125,OC1CC23CC(CO2)C13,2.3374,75.71,-0.2296,0.0681,0.2977,0.161254,29.239,-422.932115,-422.92532,-422.924375,-422.962786,9
90126,OC1CC23CC(OC2)C13,2.9658,76.23,-0.2251,0.0578,0.2829,0.160591,29.928,-422.91696,-422.909807,-422.908863,-422.948034,9
90127,OC1CC23CCC(O2)C13,2.4827,74.56,-0.2492,0.0735,0.3227,0.161391,29.29,-422.971533,-422.964644,-422.9637,-423.002359,9
90128,CC1CC23CC12C=CC3,0.296,86.96,-0.2143,0.0208,0.2351,0.184181,31.962,-349.929424,-349.921694,-349.92075,-349.961031,9
90129,CC1CC23CC12N=CO3,1.3025,74.22,-0.2236,0.0091,0.2327,0.148659,29.484,-401.908059,-401.900757,-401.899813,-401.939367,9
90130,CC1CC23CC=CC12N3,1.5628,82.83,-0.2199,0.0148,0.2347,0.172721,31.089,-365.96934,-365.961784,-365.96084,-366.000866,9
90131,CC1CC23CC=CC12O3,2.0373,79.07,-0.2278,0.0019,0.2297,0.159728,30.594,-385.850745,-385.843227,-385.842283,-385.882288,9
90132,CC1OC23CC12C=CC3,1.4246,79.47,-0.2225,0.0108,0.2333,0.160002,30.534,-385.846234,-385.838752,-385.837808,-385.877642,9
90133,OC1CC23CC12C=CC3,1.5329,79.8,-0.2167,0.0192,0.2359,0.160672,30.693,-385.854996,-385.84753,-385.846585,-385.88644,9
90134,OC1CC23CC12N=CO3,0.0905,67.13,-0.2284,0.0046,0.2331,0.125149,28.184,-437.834109,-437.827079,-437.826135,-437.865248,9
90135,OC1CC23CC=CC12N3,2.3258,76.06,-0.2188,0.0162,0.2349,0.149006,29.918,-401.891089,-401.883745,-401.882801,-401.922476,9
90136,OC1CC23CC=CC12O3,1.956,72.25,-0.2286,0.0026,0.2311,0.136041,29.442,-421.772476,-421.765159,-421.764215,-421.803899,9
90137,CC1CC23CC12CC=C3,0.3313,86.81,-0.213,0.0204,0.2334,0.184165,31.963,-349.929442,-349.921718,-349.920774,-349.961045,9
90138,CC1CC23CC12OC=N3,1.4516,74.22,-0.2235,0.0088,0.2323,0.148675,29.463,-401.908394,-401.901095,-401.900151,-401.939722,9
90139,CC1CC23NC12CC=C3,1.7261,83.42,-0.2065,0.0066,0.2131,0.172695,31.259,-365.969148,-365.961535,-365.96059,-366.000683,9
90140,CC1CC23OC12CC=C3,1.9981,79.54,-0.228,0.0028,0.2308,0.159697,30.659,-385.851852,-385.844297,-385.843353,-385.883386,9
90141,CC1OC23CC12CC=C3,1.8292,79.25,-0.2198,0.008,0.2279,0.159931,30.518,-385.845911,-385.838439,-385.837494,-385.877319,9
90142,OC1CC23CC12CC=C3,1.3662,79.77,-0.2164,0.0177,0.2341,0.160672,30.672,-385.855219,-385.847766,-385.846822,-385.88665,9
90143,OC1CC23CC12OC=N3,1.5874,67.19,-0.2289,0.0038,0.2327,0.125136,28.186,-437.833975,-437.826932,-437.825987,-437.865169,9
90144,OC1CC23NC12CC=C3,2.6911,75.77,-0.2194,-0.0004,0.219,0.149706,29.539,-401.89748,-401.890333,-401.889389,-401.92867,9
90145,OC1CC23OC12CC=C3,2.1294,72.04,-0.2389,-0.0045,0.2344,0.136572,29.044,-421.778583,-421.771448,-421.770504,-421.809835,9
90146,CC1CC23CC12CCC3,0.4373,88.58,-0.2193,0.0827,0.3019,0.20813,33.515,-351.139919,-351.131827,-351.130883,-351.171878,9
90147,CC1CC23CC12CCO3,1.36,81.13,-0.21,0.0814,0.2914,0.183861,32.148,-387.053257,-387.045339,-387.044395,-387.085159,9
90148,CC1CC23CC12COC3,1.5485,81.43,-0.2304,0.0794,0.3099,0.184315,31.788,-387.058616,-387.050764,-387.04982,-387.09046,9
90149,CC1CC23CC12OCC3,1.2379,81.21,-0.2108,0.0798,0.2907,0.1838,32.179,-387.053889,-387.045943,-387.044999,-387.085845,9
90150,CC1CC23CC12OCO3,1.2457,73.71,-0.2247,0.0722,0.2969,0.159347,30.779,-422.969564,-422.961825,-422.960881,-423.001425,9
90151,CC1CC23CCCC12N3,1.5038,84.92,-0.222,0.0829,0.305,0.196867,32.596,-367.18402,-367.176137,-367.175193,-367.215836,9
90152,CC1CC23CCCC12O3,2.0084,81.28,-0.2383,0.0856,0.3239,0.183756,32.15,-387.067538,-387.059621,-387.058677,-387.099493,9
90153,CC1CC23COCC12N3,3.035,77.84,-0.2325,0.0756,0.3081,0.172849,30.934,-403.09776,-403.090067,-403.089123,-403.12956,9
90154,CC1CC23COCC12O3,2.6796,74.19,-0.2459,0.0697,0.3157,0.159792,30.44,-422.979093,-422.971402,-422.970458,-423.010961,9
90155,CC1OC23CC12CCC3,1.7064,81.17,-0.2202,0.0739,0.2942,0.183926,32.103,-387.057797,-387.049961,-387.049017,-387.089546,9
90156,CC1OC23CC12COC3,1.3891,74.11,-0.2334,0.0569,0.2902,0.160105,30.367,-422.974378,-422.966786,-422.965842,-423.006013,9
90157,CC1OC23CC12OCC3,0.7341,73.98,-0.2255,0.056,0.2815,0.1593,30.846,-422.968768,-422.961,-422.960056,-423.000707,9
90158,CN1CC23CC12CCO3,1.2296,78.33,-0.2099,0.0741,0.284,0.171925,31.299,-403.082958,-403.075148,-403.074204,-403.114784,9
90159,CN1CC23CC12COC3,1.6175,78.5,-0.2157,0.0668,0.2825,0.172456,30.927,-403.088565,-403.080838,-403.079894,-403.1203,9
90160,OC1CC23CC12CCC3,1.4986,81.48,-0.2226,0.0767,0.2993,0.184602,32.262,-387.065618,-387.057774,-387.056829,-387.097443,9
90161,OC1CC23CC12CCO3,1.2647,74.1,-0.2126,0.0738,0.2863,0.160386,30.844,-422.978448,-422.970806,-422.969862,-423.010182,9
90162,OC1CC23CC12COC3,2.3238,74.43,-0.2332,0.0689,0.3021,0.160805,30.511,-422.983715,-422.976122,-422.975177,-423.015411,9
90163,OC1CC23CC12OCC3,2.3242,74.1,-0.214,0.0723,0.2863,0.16021,30.949,-422.978326,-422.970619,-422.969675,-423.010159,9
90164,OC1CC23CC12OCO3,1.4235,66.81,-0.2162,0.0683,0.2845,0.135701,29.664,-458.892031,-458.884447,-458.883503,-458.923905,9
90165,OC1CC23CCCC12N3,2.2265,78.12,-0.2212,0.0709,0.2921,0.173032,31.517,-403.107453,-403.09973,-403.098785,-403.139213,9
90166,OC1CC23CCCC12O3,1.9,74.45,-0.2385,0.0689,0.3074,0.160152,30.963,-422.990392,-422.982687,-422.981743,-423.022211,9
90167,OC1CC23COCC12N3,3.9534,71.0,-0.2316,0.0624,0.2939,0.149082,29.829,-439.0206,-439.013081,-439.012137,-439.05231,9
90168,OC1CC23COCC12O3,3.2208,67.36,-0.2465,0.059,0.3055,0.136123,29.283,-458.901459,-458.893969,-458.893025,-458.933209,9
90169,CC1CC23CC2(C1)OC3,1.7781,80.9,-0.2168,0.0679,0.2847,0.183577,32.152,-387.04886,-387.040946,-387.040002,-387.08095,9
90170,CC1CC23CC2(CC3)C1,0.4773,88.52,-0.2135,0.0791,0.2927,0.207571,33.68,-351.13543,-351.127238,-351.126293,-351.167783,9
90171,CC1CC23CC2(CC3)O1,1.3839,81.49,-0.2168,0.0792,0.296,0.183423,32.249,-387.056838,-387.048908,-387.047964,-387.088984,9
90172,CC1CC23CC2(CO3)O1,1.2012,74.0,-0.2251,0.054,0.2791,0.159334,30.746,-422.967555,-422.959895,-422.958951,-422.999452,9
90173,CC1CC23CCC2(C1)N3,2.0164,85.12,-0.2107,0.075,0.2857,0.196708,32.735,-367.179166,-367.171225,-367.17028,-367.211079,9
90174,CC1CC23CCC2(C1)O3,1.9566,81.73,-0.2387,0.0873,0.326,0.183724,32.171,-387.066533,-387.058639,-387.057695,-387.098443,9
90175,CC1OC23CC2(CC3)O1,0.8682,74.28,-0.2228,0.0752,0.2981,0.15903,30.915,-422.977755,-422.970065,-422.969121,-423.009601,9
90176,OC1CC23CC2(C1)OC3,1.8117,73.74,-0.2206,0.0612,0.2818,0.160577,30.531,-422.976425,-422.968998,-422.968054,-423.007788,9
90177,OC1CC23CC2(CC3)C1,1.5775,81.38,-0.2189,0.0714,0.2903,0.184733,32.022,-387.063538,-387.055853,-387.054909,-387.095079,9
90178,OC1CC23CCC2(C1)N3,1.8515,77.97,-0.2134,0.0653,0.2787,0.173053,31.604,-403.101696,-403.09397,-403.093026,-403.133492,9
90179,OC1CC23CCC2(C1)O3,1.3848,74.51,-0.2404,0.0687,0.309,0.160069,31.062,-422.98973,-422.982029,-422.981084,-423.021563,9
90180,CC1CC23CC4C2C1C34,0.2377,86.43,-0.2641,0.0937,0.3578,0.184855,29.804,-349.880256,-349.873247,-349.872303,-349.911238,9
90181,CC1CC23CC4C2C1N34,1.5754,82.7,-0.2266,0.0865,0.3131,0.17308,29.152,-365.920499,-365.913563,-365.912619,-365.951444,9
90182,CC1CC23CC4C2N1C34,1.4163,82.58,-0.2152,0.0858,0.301,0.173061,29.148,-365.910885,-365.903998,-365.903054,-365.941717,9
90183,CC1CC23CN4C2C1C34,2.0769,82.35,-0.22,0.0812,0.3011,0.173021,29.161,-365.907072,-365.900137,-365.899193,-365.938038,9
90184,CC1CC23NC4C2N1C34,1.4329,78.67,-0.2147,0.0616,0.2763,0.161461,28.554,-381.938021,-381.931244,-381.9303,-381.968781,9
90185,CC1CC23OC4C2C1C34,2.209,78.04,-0.2281,0.0759,0.3039,0.160295,28.829,-385.785144,-385.778293,-385.777349,-385.816024,9
90186,CC1CC23OC4C2N1C34,1.389,74.42,-0.2273,0.0541,0.2814,0.148265,28.228,-401.811181,-401.804435,-401.803491,-401.84193,9
90187,CC1OC23CC4C2C1C34,1.2947,78.85,-0.2281,0.0916,0.3197,0.1604,28.638,-385.796366,-385.789581,-385.788637,-385.827131,9
90188,CC1OC23CN4C2C1C34,1.2008,75.03,-0.2377,0.0775,0.3152,0.148535,27.96,-401.823628,-401.816915,-401.815971,-401.854383,9
90189,CN1CC23CN4C2C1C34,1.8268,79.46,-0.2109,0.0799,0.2908,0.161234,28.329,-381.934293,-381.927482,-381.926537,-381.965145,9
90190,CN1CC23OC4C2C1C34,1.8434,75.13,-0.2127,0.0698,0.2826,0.148524,27.997,-401.812007,-401.80528,-401.804335,-401.84278,9
90191,OC1CC23CC4C2C1C34,1.3904,79.31,-0.2583,0.076,0.3343,0.16136,28.544,-385.804496,-385.797755,-385.796811,-385.835296,9
90192,OC1CC23CC4C2C1N34,1.5151,75.58,-0.2297,0.0661,0.2959,0.149556,27.919,-401.843732,-401.837056,-401.836112,-401.874494,9
90193,OC1CC23CN4C2C1C34,3.0285,75.31,-0.2218,0.0687,0.2905,0.149514,27.889,-401.831028,-401.824369,-401.823425,-401.861795,9
90194,OC1CC23OC4C2C1C34,2.272,71.06,-0.2304,0.0653,0.2957,0.136784,27.544,-421.70908,-421.702515,-421.701571,-421.739752,9
90195,CC1CC23CC4C2CC134,0.4326,87.41,-0.2115,0.0708,0.2824,0.183055,31.297,-349.817291,-349.809837,-349.808893,-349.848543,9
90196,CC1CC23CC4C2OC134,1.8598,79.31,-0.2105,0.0584,0.269,0.158729,30.114,-385.734883,-385.727586,-385.726642,-385.766101,9
90197,CC1CC23CC4N2CC134,2.1371,83.5,-0.1998,0.0539,0.2538,0.171055,30.87,-365.840486,-365.833064,-365.832119,-365.871723,9
90198,CC1CC23CN4C2CC134,2.0505,83.67,-0.2006,0.0493,0.2498,0.171112,30.864,-365.839685,-365.832244,-365.8313,-365.870955,9
90199,CC1CC23NC4C2NC134,1.5035,79.67,-0.2067,0.0607,0.2674,0.160247,29.867,-381.88883,-381.881642,-381.880697,-381.919907,9
90200,CC1CC23NC4C2OC134,1.198,75.85,-0.2126,0.0552,0.2678,0.147126,29.462,-401.76871,-401.761532,-401.760587,-401.799851,9
90201,CC1CC23OC4C2CC134,1.8152,79.44,-0.2101,0.0636,0.2737,0.158774,30.056,-385.736509,-385.729271,-385.728327,-385.767607,9
90202,CC1CC23OC4C2NC134,1.7931,75.47,-0.206,0.0554,0.2614,0.147066,29.481,-401.765762,-401.758579,-401.757635,-401.796903,9
90203,CC1CC23OC4C2OC134,0.9237,71.78,-0.2137,0.0479,0.2616,0.133857,29.091,-421.643824,-421.636645,-421.635701,-421.675051,9
90204,CC1NC23CC4C2OC134,0.8016,76.02,-0.2087,0.0503,0.259,0.146958,29.72,-401.770905,-401.763694,-401.762749,-401.80205,9
90205,CC1OC23CC4C2CC134,1.5251,79.81,-0.2233,0.0531,0.2764,0.159184,29.766,-385.734928,-385.727776,-385.726832,-385.765929,9
90206,CC1OC23CC4C2NC134,1.209,75.8,-0.2139,0.0444,0.2582,0.147748,29.05,-401.769079,-401.762037,-401.761092,-401.800037,9
90207,CC1OC23CC4C2OC134,2.2532,72.02,-0.2232,0.0374,0.2606,0.13459,28.616,-421.648765,-421.641768,-421.640824,-421.679728,9
90208,CC1OC23CN4C2CC134,0.6992,76.55,-0.218,0.0274,0.2454,0.146901,29.524,-401.757441,-401.750211,-401.749267,-401.788559,9
90209,CN1CC23CC4C2CC134,0.7437,84.6,-0.2029,0.0662,0.2691,0.171339,30.308,-365.852318,-365.845002,-365.844058,-365.88352,9
90210,CN1CC23CC4N2CC134,1.7,81.05,-0.2015,0.0487,0.2502,0.159216,29.96,-381.874355,-381.86701,-381.866066,-381.905641,9
90211,CN1CC23OC4C2CC134,2.5086,76.81,-0.207,0.0524,0.2593,0.146753,29.218,-401.763783,-401.756564,-401.75562,-401.795035,9
90212,OC1CC23CC4C2CC134,1.537,80.32,-0.2116,0.0601,0.2717,0.159573,29.953,-385.741337,-385.7342,-385.733256,-385.772293,9
90213,OC1CC23CC4C2OC134,2.5924,71.99,-0.2179,0.0362,0.254,0.134978,28.974,-421.656512,-421.649405,-421.648461,-421.687705,9
90214,OC1CC23CC4N2CC134,2.6437,76.51,-0.2016,0.047,0.2486,0.147476,29.556,-401.763853,-401.756732,-401.755788,-401.794824,9
90215,OC1CC23CN4C2CC134,3.2637,76.62,-0.2014,0.0397,0.2411,0.147481,29.585,-401.762457,-401.755304,-401.754359,-401.793454,9
90216,OC1CC23NC4C2NC134,2.7211,72.29,-0.2147,0.0505,0.2652,0.137314,27.936,-417.814974,-417.808334,-417.80739,-417.845591,9
90217,OC1CC23NC4C2OC134,2.6662,68.51,-0.2216,0.0428,0.2643,0.124099,27.617,-437.693503,-437.686832,-437.685888,-437.724236,9
90218,OC1CC23OC4C2CC134,2.3054,71.99,-0.2206,0.0539,0.2745,0.135836,28.2,-421.662507,-421.655785,-421.65484,-421.693186,9
90219,OC1CC23OC4C2NC134,1.9413,68.18,-0.2152,0.0421,0.2573,0.123979,27.733,-437.689842,-437.683131,-437.682187,-437.720622,9
90220,OC1CC23OC4C2OC134,1.1436,64.52,-0.2232,0.0321,0.2554,0.110695,27.421,-457.566625,-457.559876,-457.558932,-457.597568,9
90221,CC1CC23CCC12CC3,0.1021,88.25,-0.2124,0.0794,0.2918,0.206516,34.026,-351.097635,-351.08932,-351.088376,-351.130196,9
90222,CC1CC23CCC12CO3,1.8055,80.83,-0.2267,0.058,0.2848,0.182761,32.399,-387.018249,-387.010224,-387.00928,-387.050446,9
90223,CC1CC23CCC12OC3,1.6575,80.83,-0.2268,0.0611,0.2879,0.182713,32.448,-387.018931,-387.010867,-387.009923,-387.051154,9
90224,CC1CC23COC12CN3,2.3085,77.38,-0.213,0.0493,0.2623,0.17142,31.828,-403.055101,-403.047159,-403.046215,-403.087097,9
90225,CC1CC23COC12CO3,1.3474,73.65,-0.2398,0.0352,0.2751,0.158923,30.794,-422.934953,-422.927169,-422.926225,-422.966893,9
90226,CC1OC23CCC12CC3,1.596,81.02,-0.226,0.0636,0.2896,0.182531,32.622,-387.023616,-387.01555,-387.014606,-387.055783,9
90227,CC1OC23CCC12OC3,1.3033,73.75,-0.2391,0.0406,0.2797,0.158709,31.015,-422.939774,-422.931988,-422.931044,-422.971645,9
90228,CN1CC23CCC12CO3,1.2293,78.44,-0.2098,0.0498,0.2596,0.170777,31.654,-403.050251,-403.042239,-403.041294,-403.082407,9
90229,OC1CC23CCC12CC3,1.4922,80.78,-0.22,0.0645,0.2846,0.182733,32.986,-387.022825,-387.01466,-387.013716,-387.055341,9
90230,OC1CC23CCC12CO3,1.6161,73.89,-0.2262,0.0536,0.2797,0.159081,31.252,-422.942746,-422.934932,-422.933987,-422.974771,9
90231,OC1CC23CCC12OC3,2.6764,73.36,-0.2339,0.0533,0.2872,0.159092,31.324,-422.942418,-422.934568,-422.933624,-422.974475,9
90232,OC1CC23CNC12CO3,2.0111,70.32,-0.2377,0.0355,0.2732,0.148509,29.84,-438.983992,-438.976672,-438.975728,-439.015405,9
90233,OC1CC23COC12CN3,2.0601,70.06,-0.2217,0.0372,0.2589,0.148135,30.238,-438.981296,-438.973808,-438.972864,-439.012943,9
90234,OC1CC23COC12CO3,2.3913,66.88,-0.238,0.031,0.2691,0.135059,29.658,-458.853666,-458.846067,-458.845123,-458.885612,9
90235,CC1CC23CC1C2CO3,1.897,82.07,-0.2363,0.0583,0.2946,0.184218,31.254,-386.984822,-386.97741,-386.976466,-387.016153,9
90236,CC1CC23CCC2C1C3,0.1015,90.33,-0.2288,0.0818,0.3106,0.208507,32.52,-351.077559,-351.069994,-351.069049,-351.108912,9
90237,CC1CC23CCC2C1O3,1.8718,82.94,-0.233,0.0605,0.2935,0.183784,31.59,-386.989511,-386.982009,-386.981065,-387.020893,9
90238,CC1CC23CN1C2CO3,0.9328,78.66,-0.2214,0.0374,0.2589,0.172068,30.85,-403.004567,-402.997186,-402.996242,-403.035843,9
90239,CC1CC23COC2C1C3,1.7614,82.56,-0.2417,0.0567,0.2984,0.184239,31.155,-386.985988,-386.978559,-386.977615,-387.017333,9
90240,CC1CC23COC2C1O3,0.6555,75.61,-0.248,0.0266,0.2746,0.159282,30.342,-422.891983,-422.884577,-422.883633,-422.923402,9
90241,CC1OC23CCC2C1C3,1.3614,83.47,-0.2213,0.0795,0.3008,0.183886,31.397,-387.007967,-387.000552,-386.999608,-387.039202,9
90242,CC1OC23COC2C1C3,2.2797,75.98,-0.2311,0.0511,0.2823,0.159606,29.92,-422.911761,-422.904532,-422.903588,-422.942942,9
90243,CN1CC23CC1C2CO3,1.6572,79.52,-0.2088,0.0528,0.2616,0.172241,30.519,-403.013784,-403.006462,-403.005517,-403.045021,9
90244,CN1CC23COC2C1C3,2.3958,79.72,-0.2049,0.053,0.258,0.172197,30.426,-403.015867,-403.00852,-403.007576,-403.047148,9
90245,OC1CC23CC1C2CO3,1.8216,75.17,-0.2378,0.0604,0.2982,0.160612,30.01,-422.909283,-422.902132,-422.901188,-422.940461,9
90246,OC1CC23CCC2C1C3,1.3556,83.0,-0.2312,0.0733,0.3045,0.184851,31.369,-387.002692,-386.995345,-386.994401,-387.033907,9
90247,OC1CC23CCC2C1O3,2.5618,75.43,-0.2449,0.0513,0.2962,0.160621,29.979,-422.915793,-422.908743,-422.907799,-422.946813,9
90248,OC1CC23CNC2C1O3,1.455,71.89,-0.233,0.0344,0.2674,0.14896,29.468,-438.940949,-438.933934,-438.93299,-438.971982,9
90249,OC1CC23COC2C1C3,1.331,75.31,-0.2439,0.0529,0.2968,0.16069,29.937,-422.911134,-422.903959,-422.903015,-422.942292,9
90250,OC1CC23COC2C1N3,2.3615,72.12,-0.2403,0.0335,0.2738,0.149197,29.113,-438.942591,-438.935653,-438.934709,-438.973571,9
90251,OC1CC23COC2C1O3,1.3591,68.17,-0.2543,0.0167,0.271,0.13612,28.731,-458.817136,-458.810189,-458.809245,-458.848164,9
90252,CC1CC23CCC2CC13,0.1414,89.12,-0.2436,0.0871,0.3308,0.207027,33.45,-351.118925,-351.110624,-351.10968,-351.152004,9
90253,CC1CC23CCC2OC13,1.5885,81.88,-0.2307,0.0659,0.2966,0.183278,31.866,-387.045725,-387.037726,-387.036781,-387.078109,9
90254,CC1CC23COC2CC13,1.9903,81.73,-0.2356,0.0696,0.3052,0.183377,31.693,-387.039652,-387.031722,-387.030778,-387.071998,9
90255,CC1CC23COC2CN13,2.5009,78.3,-0.2114,0.0673,0.2787,0.171616,30.911,-403.07588,-403.068119,-403.067175,-403.108114,9
90256,CC1CC23OCC2CC13,1.6041,81.56,-0.2258,0.0722,0.298,0.18346,31.724,-387.043002,-387.035115,-387.034171,-387.075168,9
90257,CC1CC23OCC2OC13,1.0353,74.4,-0.2305,0.0514,0.2818,0.159526,30.197,-422.965412,-422.957765,-422.956821,-422.99736,9
90258,CC1OC23CCC2CC13,1.4359,82.02,-0.2246,0.0785,0.3032,0.183295,31.88,-387.049041,-387.041122,-387.040177,-387.081314,9
90259,CC1OC23CCC2OC13,0.8371,74.79,-0.2293,0.0539,0.2833,0.159426,30.302,-422.971753,-422.964129,-422.963185,-423.003636,9
90260,CC1OC23COC2CC13,1.949,74.69,-0.2381,0.0624,0.3005,0.15941,30.22,-422.966137,-422.958491,-422.957547,-422.998171,9
90261,CN1CC23CCN2CC13,2.0407,83.68,-0.2059,0.0783,0.2843,0.183464,31.69,-383.189959,-383.181947,-383.181003,-383.222331,9
90262,CN1CC23OCC2CC13,2.0938,79.14,-0.2026,0.0727,0.2753,0.171472,30.917,-403.074237,-403.066366,-403.065422,-403.106506,9
90263,OC1CC23CCC2CC13,1.3723,82.09,-0.2388,0.0729,0.3117,0.183544,32.211,-387.044489,-387.036455,-387.03551,-387.077227,9
90264,OC1CC23CCC2OC13,2.8021,74.98,-0.2303,0.0572,0.2875,0.159554,30.626,-422.965049,-422.957297,-422.956353,-422.99735,9
90265,OC1CC23COC2CC13,2.9601,74.84,-0.2344,0.0653,0.2996,0.15988,30.423,-422.965018,-422.957354,-422.95641,-422.997185,9
90266,OC1CC23NCC2OC13,2.1914,71.51,-0.2136,0.0516,0.2652,0.148467,29.8,-439.006106,-438.998604,-438.99766,-439.037972,9
90267,OC1CC23OCC2CC13,1.4196,74.69,-0.2267,0.0639,0.2906,0.159896,30.483,-422.968296,-422.96066,-422.959716,-423.000323,9
90268,OC1CC23OCC2NC13,0.4525,71.52,-0.2094,0.0533,0.2627,0.148179,30.038,-439.002504,-438.994908,-438.993964,-439.034591,9
90269,OC1CC23OCC2OC13,2.064,67.66,-0.2307,0.0457,0.2763,0.135901,28.887,-458.885075,-458.877748,-458.876804,-458.916732,9
90270,CC1=C2CC(O)C2CC1,1.4172,86.45,-0.221,0.0214,0.2424,0.183071,33.767,-387.0804,-387.071793,-387.070848,-387.113361,9
90271,CC1=C2CC(O)C2OC1,2.5715,79.76,-0.2172,0.0144,0.2316,0.158629,32.4,-422.992711,-422.984129,-422.983185,-423.025804,9
90272,CC1CC2=C(C)CCC12,0.256,93.7,-0.2107,0.0305,0.2412,0.206518,35.141,-351.155691,-351.146729,-351.145785,-351.188955,9
90273,CC1CC2=C(C)COC12,1.5431,86.16,-0.2186,0.0149,0.2335,0.182383,33.627,-387.073928,-387.065102,-387.064158,-387.107161,9
90274,CC1CC2=C(CCC2)C1,0.0231,92.27,-0.2124,0.0403,0.2526,0.208431,33.518,-351.196013,-351.187471,-351.186527,-351.229163,9
90275,CC1CC2=C(COC2)C1,1.9764,84.9,-0.2184,0.0301,0.2485,0.184355,31.917,-387.10992,-387.101566,-387.100622,-387.143016,9
90276,OC1CC2=C(CCC2)C1,1.2886,84.96,-0.215,0.041,0.256,0.184794,32.237,-387.119699,-387.111379,-387.110435,-387.152959,9
90277,OC1CC2=C(COC2)C1,2.5309,77.73,-0.2208,0.0294,0.2502,0.160724,30.62,-423.033574,-423.025498,-423.024554,-423.066561,9
90278,CC1CC2=CC(=N)OC12,3.8364,81.49,-0.237,-0.031,0.206,0.148874,30.085,-401.94608,-401.938412,-401.937468,-401.978103,9
90279,CC1CC2=CC(=O)CC12,4.2407,83.36,-0.2316,-0.0368,0.1948,0.15997,31.096,-385.907406,-385.899495,-385.898551,-385.93984,9
90280,CC1CC2=CC(=O)NC12,4.5049,79.27,-0.2406,-0.0275,0.2131,0.149322,30.319,-401.973533,-401.965837,-401.964892,-402.005534,9
90281,CC1CC2=CC(=O)OC12,5.1139,75.22,-0.2646,-0.0439,0.2207,0.136753,29.114,-421.849154,-421.841642,-421.840698,-421.881091,9
90282,CC1NC2=CC(=N)OC12,4.269,79.27,-0.2252,-0.0299,0.1953,0.136714,30.004,-417.98083,-417.973083,-417.972139,-418.013141,9
90283,CC1NC2=CC(=O)CC12,5.1046,80.77,-0.2226,-0.0162,0.2064,0.14926,30.316,-401.958242,-401.950568,-401.949624,-401.990338,9
90284,CC1NC2=CC(=O)NC12,4.6337,76.14,-0.2254,-0.0144,0.211,0.138154,29.617,-418.018599,-418.011059,-418.010114,-418.050506,9
90285,CN1CC2=CC(=O)CC12,3.9929,81.76,-0.2319,-0.0441,0.1878,0.147915,30.293,-401.937172,-401.929319,-401.928375,-401.969509,9
90286,[NH3+]C1CC2=CC(=O)O[C-]12,2.9287,77.44,-0.2404,-0.0621,0.1783,0.121341,33.993,-437.86917,-437.85915,-437.858205,-437.905737,9
90287,OC1CC2=CC(=N)OC12,4.9251,75.22,-0.2364,-0.031,0.2054,0.125067,28.888,-437.86433,-437.856904,-437.85596,-437.896168,9
90288,OC1CC2=CC(=O)CC12,5.3012,76.72,-0.2301,-0.0362,0.194,0.13643,29.816,-421.829935,-421.822311,-421.821367,-421.862039,9
90289,OC1CC2=CC(=O)NC12,5.5372,72.82,-0.2389,-0.027,0.2119,0.125443,29.227,-437.892361,-437.884855,-437.883911,-437.924269,9
90290,CC1CC2=CC(C)CC12,0.4396,92.69,-0.2204,0.0249,0.2453,0.206635,34.935,-351.150336,-351.14157,-351.140626,-351.183435,9
90291,CC1CC2=CC(C)OC12,1.2375,85.29,-0.2256,0.0101,0.2357,0.182282,33.582,-387.073104,-387.064445,-387.063501,-387.106187,9
90292,CC1CC2=CC(O)CC12,2.1527,85.15,-0.2312,0.0142,0.2454,0.183352,33.599,-387.07571,-387.067272,-387.066328,-387.108559,9
90293,CC1CC2C(O)CC2=C1,1.1767,85.52,-0.2309,0.0154,0.2463,0.183146,33.554,-387.075066,-387.066635,-387.06569,-387.107936,9
90294,CC1OC2=NC(C)CC12,3.6253,80.11,-0.2438,0.0228,0.2666,0.171474,32.446,-403.141552,-403.133219,-403.132275,-403.174289,9
90295,CC1OC2C(O)CC2=C1,2.4804,78.79,-0.2228,0.0093,0.2321,0.158768,32.243,-422.992125,-422.983804,-422.98286,-423.024877,9
90296,CN1CC2=CC(O)CC12,1.8169,83.59,-0.2188,0.0074,0.2262,0.171349,32.767,-403.107366,-403.099,-403.098056,-403.140109,9
90297,OC1CC2=CC(O)CC12,1.419,78.06,-0.2409,0.005,0.2459,0.15976,32.294,-422.999707,-422.991582,-422.990637,-423.032306,9
90298,CC1CC2=CC3CC3C12,0.4887,87.91,-0.2169,0.0208,0.2377,0.184611,31.552,-349.924113,-349.916488,-349.915543,-349.955791,9
90299,CC1CC2=CC3NC3C12,1.1647,84.52,-0.2235,0.0141,0.2377,0.173216,30.685,-365.965077,-365.957607,-365.956663,-365.996606,9
90300,CC1CC2=CC3OC3C12,1.5925,80.31,-0.2365,0.001,0.2375,0.160448,29.924,-385.850202,-385.842827,-385.841883,-385.881696,9
90301,CC1OC2=NC3CC3C12,3.6417,75.36,-0.2345,0.0133,0.2478,0.149209,29.084,-401.910832,-401.903619,-401.902675,-401.942223,9
90302,CN1CC2=CC3NC3C12,1.5968,82.95,-0.2118,0.0053,0.2171,0.161002,29.858,-381.993154,-381.985722,-381.984778,-382.024762,9
90303,CN1CC2=CC3OC3C12,2.1659,78.76,-0.2207,-0.008,0.2127,0.148268,29.091,-401.876824,-401.869485,-401.86854,-401.90841,9
90304,OC1CC2=CC3CC3C12,1.4705,81.27,-0.2163,0.0192,0.2356,0.160921,30.303,-385.848523,-385.841179,-385.840235,-385.879891,9
90305,OC1CC2=CC3CN3C12,2.7065,77.71,-0.2173,0.0091,0.2264,0.148977,29.534,-401.881507,-401.874255,-401.873311,-401.912807,9
90306,OC1CC2=CC3NC3C12,2.7123,77.17,-0.2339,0.0035,0.2374,0.150221,28.656,-401.895858,-401.889035,-401.888091,-401.926728,9
90307,OC1CC2=CC3OC3C12,2.5363,73.04,-0.2463,-0.0109,0.2354,0.13739,28.116,-421.778063,-421.771266,-421.770322,-421.808955,9
90308,CC1CC2=CCC(=O)C12,2.4188,81.92,-0.2354,-0.0158,0.2197,0.159367,31.346,-385.896305,-385.888255,-385.887311,-385.928917,9
90309,CC1CC2=CCC(=O)N12,3.7514,80.14,-0.2052,0.0022,0.2075,0.148072,30.705,-401.973076,-401.964969,-401.964025,-402.0061,9
90310,CC1CC2=CNC(=O)C12,3.1164,78.33,-0.2061,-0.0044,0.2017,0.148971,30.601,-401.964265,-401.95643,-401.955486,-401.996465,9
90311,CC1CC2=NCC(=N)N12,1.8844,80.04,-0.2201,0.0007,0.2208,0.149315,30.303,-398.132979,-398.124943,-398.123999,-398.166262,9
90312,CC1CC2=NCC(=O)N12,3.653,75.35,-0.2403,-0.0108,0.2295,0.136879,29.475,-418.035258,-418.027345,-418.026401,-418.068241,9
90313,CC1NC2=NCC(=O)C12,2.3324,73.78,-0.2357,-0.0306,0.2052,0.136871,29.665,-418.002608,-417.994871,-417.993927,-418.034945,9
90314,CC1OC2=NCC(=O)C12,2.5029,69.64,-0.2464,-0.0394,0.207,0.12412,28.864,-437.878663,-437.871014,-437.87007,-437.911014,9
90315,CN1CC2=CCC(=O)C12,2.804,80.41,-0.2179,-0.0192,0.1987,0.147299,30.581,-401.923157,-401.91514,-401.914196,-401.955759,9
90316,CN1CC2=CNC(=O)C12,2.9908,77.07,-0.2091,-0.0177,0.1914,0.136991,29.745,-417.989941,-417.98217,-417.981226,-418.022148,9
90317,OC1CC2=CCC(=O)C12,3.5491,75.61,-0.2341,-0.0139,0.2202,0.13555,30.198,-421.816991,-421.809137,-421.808193,-421.849507,9
90318,OC1CC2=CNC(=O)C12,3.9933,72.17,-0.2055,-0.0049,0.2006,0.125294,29.341,-437.88537,-437.877792,-437.876848,-437.917347,9
90319,CC1CC2=CCC(C)C12,0.4514,91.62,-0.2197,0.0291,0.2488,0.207057,34.711,-351.14381,-351.13512,-351.134176,-351.177053,9
90320,CC1CC2=CCC(O)C12,1.3697,84.69,-0.2299,0.0196,0.2495,0.183471,33.437,-387.071908,-387.063544,-387.0626,-387.104648,9
90321,CC1CC=C2CC(O)C12,1.5425,84.97,-0.2219,0.0255,0.2474,0.183178,33.626,-387.068939,-387.060432,-387.059488,-387.101839,9
90322,CC1NC2=NCC(O)C12,1.9883,76.2,-0.2309,0.0225,0.2534,0.160806,31.958,-419.18247,-419.174301,-419.173357,-419.215033,9
90323,CC1OC2=NCC(C)C12,3.8307,78.83,-0.2441,0.0249,0.269,0.171897,32.236,-403.134245,-403.125986,-403.125042,-403.166827,9
90324,CC1OC2=NCC(O)C12,2.722,72.01,-0.2537,0.0138,0.2675,0.148353,30.915,-439.060369,-439.052408,-439.051464,-439.092683,9
90325,CN1CC2=CCC(O)C12,2.3618,82.55,-0.2288,0.0082,0.237,0.171754,32.222,-403.110132,-403.101957,-403.101013,-403.142538,9
90326,OC1CC2=CCC(O)C12,1.501,77.43,-0.2336,0.0152,0.2488,0.1604,31.634,-423.001361,-422.993462,-422.992517,-423.033461,9
90327,CC1CC2=CCC3C1C23,0.5909,87.06,-0.2205,0.0023,0.2228,0.185304,30.634,-349.923195,-349.91593,-349.914986,-349.954341,9
90328,CC1OC2=NCC3C1C23,3.211,74.87,-0.2459,-0.0217,0.2241,0.149408,28.333,-401.894961,-401.888103,-401.887159,-401.925816,9
90329,CC1OC2=NCC3C1N23,3.436,70.89,-0.2515,-0.0212,0.2303,0.137982,27.246,-417.946551,-417.939783,-417.938839,-417.977471,9
90330,OC1CC2=CCC3C1C23,1.2685,80.73,-0.2176,0.0032,0.2208,0.161851,29.229,-385.848889,-385.841966,-385.841022,-385.879736,9
90331,OC1CC2=CCN3C1C23,2.6283,76.69,-0.2202,-0.0077,0.2124,0.149806,28.562,-401.87923,-401.872369,-401.871425,-401.910041,9
90332,CC12CCC=C1CC2O,1.4249,85.01,-0.2219,0.0188,0.2408,0.182759,34.281,-387.076742,-387.068112,-387.067168,-387.109333,9
90333,CC12OCC=C1CC2O,2.3658,78.13,-0.227,0.0042,0.2311,0.158388,32.934,-422.996752,-422.988254,-422.98731,-423.029338,9
90334,CC1CC2=CCCC12C,0.4709,91.57,-0.2194,0.0245,0.2439,0.20657,35.275,-351.150815,-351.142072,-351.141128,-351.183436,9
90335,CC1CC2=CCCC12O,1.1549,84.42,-0.2317,0.0132,0.2449,0.182744,34.239,-387.077913,-387.069316,-387.068372,-387.11055,9
90336,CC1CC2=CCOC12C,1.2286,84.43,-0.2237,0.0094,0.2331,0.182123,33.966,-387.072794,-387.064124,-387.063179,-387.105474,9
90337,CC1NC2=NCCC12O,1.944,76.19,-0.2231,0.0129,0.236,0.159982,32.753,-419.183719,-419.175318,-419.174374,-419.216231,9
90338,CC1OC2=NCCC12C,3.8113,78.81,-0.2417,0.02,0.2617,0.17145,32.734,-403.138729,-403.130346,-403.129402,-403.17117,9
90339,CC1OC2=NCCC12O,3.0773,71.94,-0.2424,0.0035,0.246,0.147469,31.757,-439.060481,-439.052248,-439.051304,-439.092884,9
90340,OC1CC2=CCCC12O,1.3313,77.71,-0.2304,0.0116,0.242,0.158899,33.194,-423.000995,-422.992526,-422.991582,-423.033613,9
90341,CC1CC2=CCCC2=C1,0.0635,94.94,-0.195,0.001,0.196,0.184581,32.089,-349.993037,-349.984818,-349.983874,-350.026326,9
90342,CC1CC2=CCOC2=N1,3.6349,82.03,-0.2284,-0.0221,0.2064,0.149817,29.172,-401.980735,-401.973226,-401.972282,-402.012893,9
90343,CC1OC2=NCCC2=C1,3.7837,81.97,-0.227,-0.0212,0.2058,0.149812,29.273,-401.983098,-401.975523,-401.974579,-402.015198,9
90344,OC1CC2=CCCC2=C1,2.0087,87.21,-0.2083,-0.011,0.1973,0.161249,30.792,-385.918736,-385.910848,-385.909904,-385.951629,9
90345,CC1CC2=CCCCC12,0.3134,92.24,-0.2244,0.031,0.2553,0.208307,33.673,-351.16679,-351.158508,-351.157563,-351.199218,9
90346,CC1CC2=CCCOC12,1.079,84.77,-0.2324,0.0164,0.2488,0.184065,32.35,-387.082754,-387.07458,-387.073636,-387.115219,9
90347,CC1CC2=CCOCC12,1.5129,85.17,-0.2329,0.0233,0.2563,0.184297,32.115,-387.07987,-387.071826,-387.070881,-387.112166,9
90348,CC1NC2=NCCOC12,1.5025,76.7,-0.2302,0.0214,0.2516,0.161376,30.794,-419.193508,-419.185571,-419.184627,-419.225868,9
90349,CC1OC2=NCCCC12,3.7027,79.83,-0.2379,0.0318,0.2697,0.17334,31.122,-403.158969,-403.151042,-403.150097,-403.191281,9
90350,CC1OC2=NCCNC12,4.0303,76.67,-0.2335,0.0258,0.2593,0.162063,30.317,-419.193898,-419.186118,-419.185174,-419.226062,9
90351,CC1OC2=NCCOC12,2.4071,72.42,-0.2504,0.0128,0.2632,0.148827,29.765,-439.072486,-439.064673,-439.063728,-439.104882,9
90352,CN1CC2=CCOCC12,1.2043,83.44,-0.2159,0.0181,0.2341,0.172204,31.333,-403.113729,-403.105702,-403.104758,-403.146031,9
90353,OC1CC2=CCCCC12,1.3109,85.04,-0.2351,0.0221,0.2572,0.184839,32.336,-387.091239,-387.083273,-387.082329,-387.123453,9
90354,OC1CC2=CCCOC12,1.4296,77.48,-0.2398,0.0098,0.2496,0.160684,30.865,-423.007655,-422.99984,-422.998896,-423.039831,9
90355,OC1CC2=CCOCC12,2.5514,78.45,-0.234,0.0218,0.2559,0.160555,30.977,-423.003553,-422.9957,-422.994756,-423.035735,9
90356,CC12CC(=O)C1CC2O,3.6885,75.74,-0.2346,-0.0135,0.2211,0.157629,33.606,-423.022174,-423.013404,-423.01246,-423.055526,9
90357,CC12CC(=O)N1CC2O,4.186,72.14,-0.2352,0.0019,0.237,0.14655,32.374,-439.076606,-439.068132,-439.067188,-439.109508,9
90358,CC12NC(=O)C1CC2O,4.3503,72.17,-0.2381,0.0295,0.2675,0.147012,32.747,-439.094659,-439.086066,-439.085121,-439.127706,9
90359,CC12OC(=N)C1CC2O,3.6687,73.57,-0.2553,0.03,0.2853,0.146748,32.474,-439.070355,-439.061811,-439.060867,-439.103451,9
90360,CC12OC(=O)C1CC2O,5.2121,68.35,-0.2661,0.0126,0.2787,0.134764,31.43,-458.97466,-458.966285,-458.96534,-459.007635,9
90361,CC1CC2C(=N)OC12C,2.9839,80.3,-0.255,0.0293,0.2843,0.170447,33.664,-403.150457,-403.141709,-403.140765,-403.18359,9
90362,CC1CC2C(=O)CC12C,3.1625,82.65,-0.2344,-0.015,0.2193,0.18109,34.864,-387.095651,-387.086599,-387.085655,-387.129422,9
90363,CC1CC2C(=O)CC12O,3.4982,75.45,-0.2377,-0.0183,0.2194,0.157346,33.817,-423.020935,-423.012109,-423.011165,-423.054387,9
90364,CC1CC2C(=O)NC12C,3.9537,79.14,-0.2386,0.0326,0.2711,0.170649,33.971,-403.170402,-403.1616,-403.160655,-403.203569,9
90365,CC1CC2C(=O)OC12C,4.295,75.03,-0.2659,0.0119,0.2779,0.158475,32.624,-423.055031,-423.046448,-423.045504,-423.088049,9
90366,CC1CN2C(=O)CC12C,3.8926,78.69,-0.236,0.001,0.237,0.170434,33.47,-403.15196100000003,-403.143305,-403.142361,-403.184947,9
90367,CC1NC2C(=N)OC12C,3.7177,77.08,-0.2332,0.0215,0.2547,0.158842,33.174,-419.18581,-419.177168,-419.176224,-419.218764,9
90368,CC1NC2C(=O)CC12O,3.6323,72.22,-0.2235,-0.0211,0.2024,0.145758,33.361,-439.057895,-439.049131,-439.048186,-439.091168,9
90369,CC1NC2C(=O)OC12C,5.0788,71.7,-0.2366,0.0048,0.2414,0.146851,32.154,-439.089779,-439.081295,-439.080351,-439.122639,9
90370,CC1OC2C(=N)NC12C,4.279,77.65,-0.2314,0.0205,0.2519,0.158498,33.49,-419.183723,-419.17499,-419.174046,-419.21673,9
90371,CC1OC2C(=N)OC12C,3.4829,73.52,-0.256,0.0069,0.2629,0.146335,32.108,-439.068721,-439.060234,-439.05929,-439.101605,9
90372,CC1OC2C(=O)CC12C,3.882,75.65,-0.2317,-0.0318,0.2,0.157241,33.224,-423.015573,-423.006821,-423.005877,-423.048903,9
90373,CC1OC2C(=O)CC12O,4.1004,68.59,-0.2364,-0.0357,0.2006,0.133304,32.252,-458.938825,-458.930233,-458.929289,-458.972049,9
90374,CC1OC2C(=O)NC12C,4.6771,72.29,-0.2356,0.0119,0.2476,0.146501,32.457,-439.089125,-439.080551,-439.079607,-439.12206,9
90375,CC1OC2C(=O)OC12C,4.3658,68.2,-0.2569,-0.0104,0.2465,0.134347,31.087,-458.971703,-458.963375,-458.962431,-459.004492,9
90376,OC1CC2C(=O)CC12O,2.1087,68.19,-0.2449,-0.0243,0.2206,0.133773,32.614,-458.946441,-458.937867,-458.936922,-458.979708,9
90377,CC12C(C#C)N1CC2O,1.8668,78.85,-0.2294,0.0344,0.2638,0.145286,34.52,-401.864515,-401.855378,-401.854434,-401.897856,9
90378,CC12C(C#N)N1CC2O,4.0733,73.27,-0.2536,0.0136,0.2673,0.13499,32.411,-417.971575,-417.962804,-417.96186,-418.004735,9
90379,CC12C(CC1O)C2C#C,0.8105,82.36,-0.2414,0.0488,0.2902,0.157247,35.202,-385.828783,-385.819639,-385.818695,-385.86208,9
90380,CC12C(CC1O)C2C#N,3.3986,76.8,-0.2634,0.0299,0.2933,0.14702,33.067,-401.937383,-401.928594,-401.92765,-401.970555,9
90381,CC1CC2C(C#C)C12C,0.9684,89.35,-0.2381,0.0499,0.288,0.180828,36.483,-349.902741,-349.893335,-349.89239,-349.936153,9
90382,CC1CC2C(C#C)C12O,0.7038,81.76,-0.2343,0.0474,0.2817,0.157207,35.336,-385.826525,-385.817414,-385.816469,-385.859661,9
90383,CC1CC2C(C#N)C12C,4.3582,83.61,-0.2742,0.0321,0.3064,0.170698,34.299,-366.011997,-366.002975,-366.002031,-366.045227,9
90384,CC1CC2C(C#N)C12O,3.2358,76.29,-0.2654,0.0289,0.2943,0.146993,33.161,-401.935357,-401.926621,-401.925677,-401.968339,9
90385,CC1CN2C(C#C)C12C,1.5869,85.68,-0.2264,0.0313,0.2576,0.169111,35.665,-365.941336,-365.932055,-365.93111,-365.974655,9
90386,CC1CN2C(C#N)C12C,3.6419,79.99,-0.2512,0.0104,0.2616,0.158863,33.554,-382.048239,-382.039316,-382.038372,-382.081406,9
90387,CC1NC2C(C#N)C12N,5.5824,76.94,-0.2294,0.0341,0.2635,0.148113,33.417,-398.091053,-398.082268,-398.081324,-398.124085,9
90388,CC1NC2C(C#N)C12O,4.3027,73.2,-0.2379,0.0309,0.2688,0.13527,32.67,-417.968123,-417.959458,-417.958514,-418.001087,9
90389,CC1OC2C(C#C)C12C,2.0166,82.49,-0.2281,0.0468,0.2749,0.156549,35.014,-385.82001,-385.810812,-385.809868,-385.853364,9
90390,CC1OC2C(C#C)C12O,1.9707,75.01,-0.2292,0.0422,0.2714,0.132832,33.894,-421.741748,-421.732839,-421.731895,-421.774829,9
90391,CC1OC2C(C#N)C12C,4.9922,76.83,-0.2536,0.0273,0.2809,0.146361,32.863,-401.92856,-401.919733,-401.918789,-401.961747,9
90392,CC1OC2C(C#N)C12N,5.0655,73.29,-0.2438,0.0258,0.2696,0.135519,32.448,-417.973301,-417.964688,-417.963744,-418.006204,9
90393,CC1OC2C(C#N)C12O,3.9425,69.63,-0.2559,0.0226,0.2785,0.122635,31.714,-437.849685,-437.841177,-437.840233,-437.882551,9
90394,CN1CC2C(C#N)C12C,3.7845,80.93,-0.2183,0.0291,0.2474,0.158551,33.642,-382.045134,-382.036103,-382.035158,-382.0785,9
90395,NC12C(CC1O)C2C#N,3.4338,73.13,-0.2502,0.0291,0.2793,0.136252,32.563,-417.983795,-417.975196,-417.974252,-418.016763,9
90396,OC1CC2C(C#C)C12O,1.1737,74.43,-0.2371,0.0354,0.2725,0.134109,33.646,-421.756359,-421.747759,-421.746815,-421.788988,9
90397,OC1CC2C(C#N)C12O,3.0596,68.99,-0.2596,0.0178,0.2774,0.123832,31.531,-437.863767,-437.855521,-437.854577,-437.896255,9
90398,CC1(C)C2CC(O)C12C,1.3239,86.42,-0.2412,0.0733,0.3146,0.204054,38.754,-388.269325,-388.259344,-388.2584,-388.303045,9
90399,CC1(C)C2CC(O)C12O,2.6261,79.24,-0.2296,0.0672,0.2967,0.18035,37.576,-424.194636,-424.184973,-424.184029,-424.22801,9
90400,CC1(C)N2CC(O)C12C,1.6459,82.81,-0.2242,0.0614,0.2855,0.192224,38.063,-404.310897,-404.301024,-404.30008,-404.344555,9
90401,CC1(O)C2CC(O)C12C,2.0583,79.3,-0.2355,0.07,0.3054,0.180198,37.731,-424.19615,-424.186393,-424.185449,-424.229641,9
90402,CC1(O)C2CC(O)C12O,1.5688,71.49,-0.2211,0.0629,0.284,0.156859,36.209,-460.123899,-460.114577,-460.113633,-460.156994,9
90403,CC1CC2C(C)(C)C12C,0.217,93.39,-0.237,0.0833,0.3203,0.227558,40.012,-352.340261,-352.329986,-352.329041,-352.374304,9
90404,CC1CC2C(C)(C)C12O,1.1456,85.86,-0.2347,0.071,0.3057,0.203561,39.12,-388.266945,-388.256799,-388.255855,-388.300878,9
90405,CC1CC2C(C)(O)C12C,1.4379,86.07,-0.2332,0.069,0.3022,0.203811,38.884,-388.272424,-388.262432,-388.261488,-388.306108,9
90406,CC1CC2C(C)(O)C12O,1.3147,78.77,-0.237,0.0664,0.3034,0.179855,37.932,-424.198433,-424.188581,-424.187637,-424.232015,9
90407,CC1OC2C(C)(C)C12C,1.6774,86.15,-0.2241,0.0799,0.304,0.203451,38.494,-388.261968,-388.251955,-388.251011,-388.295805,9
90408,CC1OC2C(C)(C)C12O,1.1959,79.03,-0.2198,0.0619,0.2817,0.179661,37.376,-424.186244,-424.176539,-424.175595,-424.219714,9
90409,CC1OC2C(C)(O)C12C,1.7998,78.59,-0.2251,0.0732,0.2983,0.179934,37.019,-424.19342,-424.183803,-424.182859,-424.226892,9
90410,CC1OC2C(C)(O)C12O,2.2815,71.6,-0.227,0.0548,0.2818,0.156335,35.784,-460.116156,-460.106911,-460.105966,-460.149203,9
90411,CC1C2CC(O)C2C1=O,2.5168,74.8,-0.2345,-0.0195,0.215,0.158307,32.855,-423.018136,-423.009454,-423.00851,-423.051682,9
90412,CC1C2CN(C)C2C1=O,3.1342,80.54,-0.2114,-0.0157,0.1958,0.170003,33.275,-403.123184,-403.114251,-403.113307,-403.156891,9
90413,CC1CC2C(C)C(=O)C12,2.7147,82.26,-0.2316,-0.0177,0.2139,0.181735,34.233,-387.092594,-387.083555,-387.082611,-387.126476,9
90414,CC1CC2C(C)C(=O)N12,3.4413,78.82,-0.2324,0.0021,0.2346,0.17093,33.003,-403.149666,-403.140944,-403.14,-403.182977,9
90415,CC1CC2C(O)C(=N)N12,3.7102,76.73,-0.2233,0.0043,0.2276,0.159675,32.569,-419.167497,-419.159019,-419.158075,-419.200462,9
90416,CC1CC2C(O)C(=O)C12,1.9579,74.99,-0.2394,-0.0321,0.2074,0.158254,32.919,-423.015658,-423.006896,-423.005952,-423.049201,9
90417,CC1CC2C(O)C(=O)N12,2.2336,71.62,-0.237,-0.0129,0.2242,0.147418,31.681,-439.071023,-439.062558,-439.061614,-439.104136,9
90418,CC1CC2C1C(=O)N2C,3.5659,79.93,-0.2347,0.0317,0.2664,0.171044,33.012,-403.163093,-403.154167,-403.153223,-403.196841,9
90419,CC1CN2C(C)C(=O)C12,1.6455,78.69,-0.2274,-0.0257,0.2016,0.170035,33.39,-403.125227,-403.116269,-403.115325,-403.159222,9
90420,CC1N2CC(O)C2C1=O,1.5169,71.43,-0.2259,-0.0287,0.1972,0.146729,31.889,-439.049641,-439.041208,-439.040264,-439.082728,9
90421,CC1OC2C(C)C(=O)C12,1.9237,75.36,-0.2415,-0.0269,0.2146,0.157784,32.593,-423.019654,-423.010938,-423.009994,-423.053097,9
90422,CC1OC2C(O)C(=O)C12,3.141,67.92,-0.2361,-0.0398,0.1962,0.134695,30.933,-458.941083,-458.932839,-458.931894,-458.974172,9
90423,CN1C2CC(O)C2C1=O,4.7662,73.35,-0.2332,0.0322,0.2654,0.147382,31.807,-439.084887,-439.076226,-439.075282,-439.118425,9
90424,CN1CC2C(O)C(=O)C12,3.5538,73.37,-0.2211,-0.0303,0.1908,0.146851,31.769,-439.044549,-439.036014,-439.035069,-439.078065,9
90425,CN1CC2C1C(=O)N2C,3.2671,77.23,-0.2103,0.0221,0.2324,0.159343,32.057,-419.194372,-419.185574,-419.184629,-419.227934,9
90426,OC1CC2C(O)C(=O)C12,2.9465,68.08,-0.2373,-0.0366,0.2007,0.135673,30.875,-458.938694,-458.930714,-458.92977,-458.971147,9
90427,CC1C(C)C2C(O)CC12,1.2915,84.72,-0.2467,0.067,0.3138,0.205817,36.456,-388.263158,-388.253875,-388.252931,-388.296632,9
90428,CC1C(O)C2C(O)CC12,2.3071,77.13,-0.239,0.052,0.291,0.183308,34.178,-424.196108,-424.187468,-424.186524,-424.229433,9
90429,CC1C(O)C2C(O)CN12,1.8734,73.67,-0.2124,0.0423,0.2547,0.171744,33.191,-440.229731,-440.221308,-440.220364,-440.262832,9
90430,CC1C(O)C2CC(O)C12,2.541,77.69,-0.2404,0.0525,0.2929,0.183349,34.136,-424.193329,-424.184855,-424.183911,-424.225704,9
90431,CC1CC2C(C)C(C)C12,0.1846,91.88,-0.2555,0.0722,0.3277,0.229447,37.643,-352.334875,-352.325372,-352.324427,-352.368503,9
90432,CC1CC2C(C)C(O)C12,1.5955,84.13,-0.2475,0.0549,0.3024,0.205955,36.405,-388.262736,-388.253431,-388.252487,-388.296319,9
90433,CC1CC2C(O)C(C)C12,1.3221,84.75,-0.2452,0.063,0.3082,0.205843,36.405,-388.263085,-388.253754,-388.252809,-388.296858,9
90434,CC1CC2C(O)C(O)C12,2.1483,77.72,-0.2427,0.0499,0.2926,0.182876,34.537,-424.193736,-424.18495,-424.184006,-424.226921,9
90435,CC1OC2C(C)C(C)C12,1.6335,84.79,-0.2339,0.0708,0.3047,0.205494,36.029,-388.26439,-388.25506,-388.254116,-388.298204,9
90436,CC1OC2C(C)C(O)C12,0.8362,77.72,-0.2391,0.0567,0.2958,0.181764,34.863,-424.192758,-424.183556,-424.182612,-424.226984,9
90437,CC1OC2C(C)N(C)C12,1.9033,83.09,-0.2112,0.0828,0.2939,0.192945,35.397,-404.310023,-404.300709,-404.299765,-404.343678,9
90438,CC1OC2C(O)C(C)C12,2.7792,77.68,-0.2327,0.0565,0.2891,0.181837,34.759,-424.186174,-424.177117,-424.176173,-424.219531,9
90439,CC1OC2C(O)C(O)C12,2.3799,71.0,-0.2361,0.0444,0.2805,0.158772,32.957,-460.116831,-460.108254,-460.10731,-460.149977,9
90440,OC1CC2C(O)C(O)C12,3.1603,69.79,-0.2438,0.0489,0.2928,0.160237,32.202,-460.127282,-460.119292,-460.118348,-460.159758,9
90441,CC1CC2C(C)CC=C12,0.3709,91.98,-0.2203,0.0274,0.2476,0.206815,34.851,-351.150467,-351.141703,-351.140759,-351.183509,9
90442,CC1CC2C(O)CC=C12,1.4997,85.04,-0.2312,0.0164,0.2476,0.183205,33.574,-387.076851,-387.06839,-387.067446,-387.109646,9
90443,CC1CC=C2C(O)CC12,1.4404,85.16,-0.2219,0.0205,0.2424,0.183221,33.658,-387.073202,-387.064668,-387.063724,-387.106142,9
90444,CC1CN=C2C(O)CN12,2.8123,76.08,-0.2243,0.0161,0.2404,0.160605,31.749,-419.188655,-419.180329,-419.179385,-419.221523,9
90445,CC1OC2C(C)CC=C12,1.3366,84.29,-0.2344,0.0095,0.2439,0.182706,33.41,-387.06977,-387.061162,-387.060218,-387.102723,9
90446,CC1OC2C(O)CC=C12,2.3964,77.72,-0.2347,0.0072,0.242,0.158863,32.193,-422.989077,-422.980719,-422.979775,-423.02186,9
90447,CN1CC2C(O)CN=C12,1.8151,77.31,-0.2242,0.0201,0.2443,0.160575,31.612,-419.178685,-419.170388,-419.169444,-419.211488,9
90448,OC1CC2C(O)CC=C12,0.8809,77.68,-0.2393,0.0056,0.2449,0.159914,32.217,-423.001267,-422.993145,-422.992201,-423.033788,9
90449,CC1(C)C2CC(O)CC12,1.4697,85.2,-0.2499,0.0716,0.3216,0.20611,36.647,-388.295651,-388.286368,-388.285424,-388.329028,9
90450,CC1(C)C2CC(O)CN12,1.221,81.73,-0.2128,0.0691,0.2819,0.194322,35.876,-404.334789,-404.325663,-404.324718,-404.36794,9
90451,CC1(O)C2CC(O)CC12,1.2306,77.9,-0.2358,0.0692,0.305,0.182289,35.581,-424.221187,-424.212167,-424.211223,-424.254293,9
90452,CC1CC2C(C1)C2(C)C,0.1027,92.86,-0.2514,0.0818,0.3331,0.229368,38.081,-352.370776,-352.361024,-352.36008,-352.404719,9
90453,CC1CC2C(C1)C2(C)O,1.4037,85.44,-0.2396,0.0741,0.3137,0.205525,37.022,-388.296105,-388.286617,-388.285673,-388.329801,9
90454,CC1CC2C(O1)C2(C)C,1.3315,85.64,-0.2263,0.0839,0.3103,0.205159,36.563,-388.29411,-388.28467,-388.283726,-388.32794,9
90455,CC1CC2C(O1)C2(C)O,0.5111,78.12,-0.222,0.0742,0.2962,0.181294,35.511,-424.218499,-424.209313,-424.208369,-424.252066,9
90456,CC1OC2C(O1)C2(C)C,1.0262,78.64,-0.2372,0.0932,0.3304,0.180756,35.221,-424.218522,-424.209222,-424.208278,-424.252213,9
90457,CC1OC2C(O1)C2(C)O,1.1603,71.18,-0.2333,0.0717,0.305,0.156985,34.1,-460.14183,-460.132837,-460.131893,-460.175191,9
90458,CC1CC2C(C#C)N2C1,1.4091,83.94,-0.2245,0.03,0.2545,0.171352,33.335,-365.964628,-365.956128,-365.955184,-365.997744,9
90459,CC1CC2C(C#N)N2C1,3.0843,78.48,-0.2493,0.009,0.2583,0.161097,31.233,-382.071179,-382.063025,-382.062081,-382.104226,9
90460,CC1CC2C(C1)C2C#C,0.7784,87.97,-0.2386,0.0501,0.2887,0.183014,34.384,-349.93087,-349.922148,-349.921204,-349.963951,9
90461,CC1CC2C(C1)C2C#N,4.0883,82.47,-0.2815,0.0323,0.3138,0.17292,32.167,-366.040038,-366.03172,-366.030776,-366.072904,9
90462,CC1CC2C(O1)C2C#C,1.4741,81.14,-0.2241,0.0466,0.2707,0.158748,32.937,-385.850881,-385.842372,-385.841428,-385.883976,9
90463,CC1CC2C(O1)C2C#N,4.2508,75.75,-0.2487,0.0279,0.2766,0.148617,30.756,-401.959254,-401.95114,-401.950196,-401.992119,9
90464,CC1OC2C(O1)C2C#C,0.7938,74.43,-0.2318,0.0432,0.2751,0.134251,31.591,-421.771394,-421.76305,-421.762106,-421.804479,9
90465,CC1OC2C(O1)C2C#N,4.159,69.12,-0.254,0.0236,0.2776,0.124001,29.461,-437.878758,-437.870774,-437.86983,-437.911731,9
90466,OC1CC2C(C#C)N2C1,0.9027,77.19,-0.226,0.0292,0.2552,0.14762,32.239,-401.886616,-401.878336,-401.877392,-401.919515,9
90467,OC1CC2C(C#N)N2C1,3.6638,71.88,-0.2454,0.0133,0.2587,0.137048,30.245,-417.99226,-417.984167,-417.983223,-418.025257,9
90468,OC1CC2C(C1)C2C#C,1.4716,80.35,-0.2467,0.0417,0.2884,0.159607,32.901,-385.853221,-385.844916,-385.843971,-385.886007,9
90469,OC1CC2C(C1)C2C#N,5.2688,75.03,-0.2705,0.0249,0.2954,0.149252,31.034,-401.962274,-401.954197,-401.953252,-401.995004,9
90470,CC1CC2C(C1)C2C=O,3.5442,83.73,-0.2394,-0.0167,0.2227,0.183216,33.209,-387.106489,-387.097752,-387.096808,-387.140107,9
90471,CC1CC2C(C1)N2C=O,3.5957,79.33,-0.2466,0.0095,0.256,0.171964,31.972,-403.166079,-403.157669,-403.156725,-403.199098,9
90472,CC1CC2C(C=O)N2C1,1.5101,79.72,-0.2355,-0.0358,0.1997,0.171762,32.051,-403.141772,-403.133462,-403.132518,-403.174556,9
90473,CC1CC2C(O1)C2C=O,3.809,76.97,-0.2374,-0.0191,0.2182,0.158916,31.752,-423.027561,-423.019033,-423.018089,-423.061249,9
90474,CC1OC2C(O1)C2C=O,3.9531,69.56,-0.2386,-0.0209,0.2177,0.134426,30.32,-458.9498,-458.941536,-458.940591,-458.98322,9
90475,OC1CC2C(C1)C2C=O,3.8543,76.15,-0.2445,-0.0215,0.2229,0.159555,32.066,-423.029517,-423.021043,-423.020098,-423.062942,9
90476,OC1CC2C(C1)N2C=O,2.2628,72.0,-0.2509,0.0034,0.2542,0.14846,30.77,-439.088543,-439.080399,-439.079455,-439.121362,9
90477,OC1CC2C(C=O)N2C1,2.9556,72.43,-0.2356,-0.0506,0.185,0.148837,30.194,-439.06986,-439.062138,-439.061194,-439.101889,9
90478,CC1CC2C(C3CC3)C12,0.2394,90.13,-0.244,0.0867,0.3307,0.206569,34.726,-351.110794,-351.10196,-351.101016,-351.144606,9
90479,CC1CC2C(C3CN3)N12,1.3278,81.71,-0.2269,0.0748,0.3017,0.184,32.816,-383.186263,-383.177784,-383.17684,-383.219534,9
90480,CC1CC2C(C3CO3)C12,1.6813,82.11,-0.2447,0.0846,0.3293,0.182911,32.805,-387.032974,-387.024501,-387.023557,-387.066177,9
90481,CC1CC2C(C3CO3)N12,1.4463,78.46,-0.2252,0.0799,0.3052,0.171244,32.014,-403.070784,-403.062475,-403.061531,-403.103624,9
90482,CC1CC2C1C2N1CC1,1.0476,87.82,-0.2332,0.0908,0.324,0.194608,33.579,-367.150806,-367.142187,-367.141243,-367.184252,9
90483,CC1CN2C(C3CN3)C12,2.0872,83.13,-0.2261,0.0719,0.298,0.184,32.803,-383.188548,-383.179996,-383.179052,-383.222198,9
90484,CC1CN2C(C3CO3)C12,1.2777,78.35,-0.2258,0.0793,0.3052,0.171302,31.969,-403.068683,-403.060327,-403.059383,-403.10171,9
90485,CC1OC2C(C3CC3)C12,1.4837,82.97,-0.2277,0.0872,0.3149,0.182432,33.177,-387.031651,-387.023119,-387.022175,-387.06506,9
90486,CC1OC2C(C3CO3)C12,2.724,75.38,-0.2274,0.0835,0.3109,0.158309,31.407,-422.949792,-422.941467,-422.940523,-422.983199,9
90487,CC1OC2C1C2N1CC1,1.1174,79.51,-0.2114,0.0769,0.2883,0.170365,32.225,-403.065309,-403.056848,-403.055904,-403.099345,9
90488,OC1CC2C(C3CC3)C12,1.7404,81.39,-0.2518,0.0707,0.3226,0.183543,33.163,-387.03682,-387.028426,-387.027482,-387.070073,9
90489,OC1CC2C(C3CO3)C12,3.3714,74.45,-0.2442,0.0785,0.3227,0.160167,30.921,-422.964289,-422.956423,-422.955478,-422.996795,9
90490,OC1CC2C1C2N1CC1,1.2736,80.43,-0.2354,0.082,0.3175,0.171019,32.415,-403.073847,-403.065475,-403.064531,-403.107081,9
90491,OC1CC2C1N2C1CC1,2.0249,80.24,-0.2333,0.0713,0.3046,0.170662,32.728,-403.072922,-403.064511,-403.063567,-403.106285,9
90492,OC1CN2C(C3CC3)C12,1.8141,79.34,-0.2273,0.0575,0.2848,0.171799,32.421,-403.076169,-403.067857,-403.066913,-403.109265,9
90493,OC1CN2C(C3CN3)C12,1.8763,75.6,-0.2373,0.0546,0.2919,0.160584,31.506,-419.114939,-419.106693,-419.105749,-419.14827,9
90494,OC1CN2C(C3CO3)C12,3.1169,72.37,-0.2381,0.0521,0.2902,0.147673,30.737,-438.997165,-438.98908,-438.988136,-439.030199,9
90495,CC12C(C=O)N1CC2O,2.3301,73.56,-0.2507,-0.0594,0.1913,0.146651,32.289,-439.048479,-439.039943,-439.038998,-439.081299,9
90496,CC12C(CC1O)C2C=O,3.2618,77.62,-0.2359,-0.0201,0.2158,0.15742,34.052,-423.00449,-422.995379,-422.994435,-423.03819,9
90497,CC12C(CC1O)N2C=O,3.7922,74.97,-0.2381,0.0054,0.2435,0.145735,33.152,-439.059174,-439.05019,-439.049246,-439.092744,9
90498,CC1CC2C(C=O)C12C,3.5415,84.54,-0.2338,-0.018,0.2158,0.181057,35.272,-387.078671,-387.069284,-387.06834,-387.112629,9
90499,CC1CC2C(C=O)C12O,2.7148,77.35,-0.2374,-0.0216,0.2158,0.157342,34.159,-423.002361,-422.993263,-422.992319,-423.036028,9
90500,CC1CC2N(C=O)C12C,3.9081,81.98,-0.2349,0.0071,0.242,0.169498,34.254,-403.136549,-403.127365,-403.126421,-403.170279,9
90501,CC1CN2C(C=O)C12C,2.5229,80.82,-0.2384,-0.0362,0.2022,0.169306,34.425,-403.116086,-403.106763,-403.105819,-403.150027,9
90502,CC1[NH2+]C2[C-](C=O)C12O,1.208,75.95,-0.2419,-0.0752,0.1667,0.143548,36.742,-439.030897,-439.020505,-439.019561,-439.066685,9
90503,CC1OC2C(C=O)C12C,3.6093,77.46,-0.2305,-0.0209,0.2096,0.156871,33.739,-422.998713,-422.989591,-422.988646,-423.032487,9
90504,OC1CC2C(C=O)C12O,3.8206,70.18,-0.2337,-0.0147,0.2191,0.133969,32.819,-458.929939,-458.921166,-458.920222,-458.963307,9
90505,CC1CC2C(CC#C)C12,0.8843,87.72,-0.2464,0.0607,0.3071,0.181708,35.271,-349.890688,-349.881542,-349.880598,-349.924624,9
90506,CC1CC2C(CC#N)C12,4.1821,82.7,-0.2672,0.0413,0.3085,0.171461,33.166,-365.999911,-365.991125,-365.990181,-366.03375,9
90507,CC1CC2C(CC#N)N12,4.6851,79.09,-0.2406,0.0342,0.2747,0.159755,32.368,-382.035235,-382.026622,-382.025678,-382.068725,9
90508,CC1CC2C1N2CC#C,1.5375,85.36,-0.2367,0.0487,0.2854,0.169419,34.353,-365.92662,-365.917611,-365.916667,-365.960759,9
90509,CC1CC2C1N2CC#N,4.7516,80.31,-0.2571,0.0279,0.285,0.159205,32.242,-382.034361,-382.02574,-382.024795,-382.068291,9
90510,CC1CN2C(CC#N)C12,5.1079,79.48,-0.2442,0.0309,0.2751,0.159853,32.312,-382.034549,-382.025875,-382.024931,-382.068453,9
90511,CC1OC2C(CC#C)C12,1.3961,80.5,-0.2356,0.0581,0.2936,0.157622,33.665,-385.811915,-385.803113,-385.802168,-385.845417,9
90512,CC1OC2C(CC#N)C12,3.4192,75.53,-0.2524,0.0388,0.2912,0.147373,31.555,-401.920971,-401.912531,-401.911587,-401.954346,9
90513,OC1CC2C(CC#C)C12,1.9768,80.93,-0.2482,0.0592,0.3074,0.158415,33.854,-385.819634,-385.810856,-385.809912,-385.85329,9
90514,OC1CC2C(CC#N)C12,4.8585,75.79,-0.2694,0.0423,0.3117,0.148237,31.686,-401.929565,-401.921185,-401.920241,-401.963039,9
90515,OC1CC2C1N2CC#C,0.9786,77.73,-0.2358,0.0417,0.2775,0.145926,33.116,-401.848381,-401.839665,-401.838721,-401.882292,9
90516,OC1CC2C1N2CC#N,3.5832,72.81,-0.2536,0.0211,0.2748,0.135656,31.036,-417.955545,-417.947209,-417.946265,-417.989198,9
90517,OC1CN2C(CC#C)C12,2.1953,77.11,-0.2363,0.0474,0.2837,0.1467,32.997,-401.855066,-401.846399,-401.845455,-401.888726,9
90518,OC1CN2C(CC#N)C12,5.8872,72.05,-0.2531,0.0313,0.2844,0.13638,30.924,-417.963235,-417.954917,-417.953973,-417.99677,9
90519,CC1CC2C(CC12)C#C,0.9755,89.15,-0.2492,0.0505,0.2996,0.182038,34.489,-349.898687,-349.889815,-349.888871,-349.932574,9
90520,CC1CC2C(CC12)C#N,4.4537,83.49,-0.2852,0.0308,0.316,0.171941,32.302,-366.007673,-365.999191,-365.998247,-366.041343,9
90521,CC1CC2C(CN12)C#N,4.7479,80.19,-0.2262,0.0221,0.2483,0.160401,31.337,-382.041433,-382.033189,-382.032245,-382.074735,9
90522,CC1CC2C(NC12)C#N,3.3454,80.46,-0.2464,0.0146,0.261,0.160504,31.731,-382.048237,-382.039906,-382.038962,-382.081274,9
90523,CC1CC2C(OC12)C#C,1.7855,82.11,-0.2528,0.0225,0.2753,0.158164,32.742,-385.822539,-385.813966,-385.813022,-385.855918,9
90524,CC1CC2C(OC12)C#N,4.5523,76.49,-0.2751,0.0013,0.2763,0.147874,30.704,-401.928355,-401.920138,-401.919193,-401.961521,9
90525,CC1CN2C(CC12)C#N,5.3656,79.87,-0.2364,0.0143,0.2507,0.160255,31.365,-382.039549,-382.031211,-382.030267,-382.07336,9
90526,CC1NC2C(NC12)C#N,3.6836,77.29,-0.2361,0.0136,0.2497,0.148965,31.238,-398.089421,-398.081232,-398.080288,-398.122258,9
90527,CC1NC2C(OC12)C#C,2.4752,78.88,-0.2296,0.0219,0.2515,0.146714,32.21,-401.863448,-401.855043,-401.854099,-401.896479,9
90528,CC1NC2C(OC12)C#N,4.8267,73.36,-0.2474,0.0006,0.2479,0.13637,30.201,-417.969196,-417.961141,-417.960197,-418.002032,9
90529,CC1OC2C(CC12)C#C,1.7772,82.04,-0.2396,0.0457,0.2853,0.158279,32.806,-385.826505,-385.817977,-385.817033,-385.859827,9
90530,CC1OC2C(CC12)C#N,4.4763,76.53,-0.2614,0.025,0.2864,0.148098,30.673,-401.934438,-401.926289,-401.925344,-401.967542,9
90531,CC1OC2C(NC12)C#C,2.1004,78.83,-0.2327,0.0278,0.2606,0.146753,32.206,-401.866272,-401.857839,-401.856894,-401.899362,9
90532,CC1OC2C(NC12)C#N,3.2482,73.37,-0.2544,0.0061,0.2604,0.136362,30.229,-417.972262,-417.964167,-417.963223,-418.005171,9
90533,CC1OC2C(OC12)C#C,1.1763,75.03,-0.2522,0.0145,0.2667,0.134223,31.128,-421.747221,-421.73897,-421.738026,-421.780177,9
90534,CC1OC2C(OC12)C#N,3.8366,69.56,-0.274,-0.0076,0.2664,0.123837,29.142,-437.851702,-437.843787,-437.842843,-437.884485,9
90535,OC1CC2C(CC12)C#C,1.8689,81.8,-0.2474,0.0473,0.2947,0.158581,33.231,-385.824728,-385.81614,-385.815195,-385.858208,9
90536,OC1CC2C(CC12)C#N,5.09,76.23,-0.2698,0.028,0.2978,0.148467,31.042,-401.933674,-401.925476,-401.924532,-401.966979,9
90537,OC1CC2C(NC12)C#N,1.558,72.74,-0.2573,0.0031,0.2604,0.137706,29.723,-417.976412,-417.968684,-417.96774,-418.008949,9
90538,OC1CC2C(OC12)C#C,3.0782,75.02,-0.2522,0.02,0.2722,0.134496,31.556,-421.742024,-421.733661,-421.732716,-421.775304,9
90539,OC1CC2C(OC12)C#N,5.5942,69.48,-0.2725,-0.0013,0.2712,0.124191,29.526,-437.847716,-437.839703,-437.838759,-437.880793,9
90540,OC1CN2C(CC12)C#C,2.1998,78.54,-0.2192,0.0319,0.251,0.146851,32.258,-401.85672,-401.848281,-401.847337,-401.890496,9
90541,OC1CN2C(CC12)C#N,5.819,72.84,-0.2381,0.012,0.2501,0.136657,30.143,-417.964344,-417.956281,-417.955337,-417.997922,9
90542,CC1CC2C(CC12)C=O,3.2146,83.55,-0.2413,-0.0189,0.2224,0.182075,33.246,-387.076405,-387.06753,-387.066586,-387.111152,9
90543,CC1CC2C(OC12)C=O,2.1905,75.66,-0.2423,-0.0317,0.2106,0.157943,31.626,-423.001909,-422.993302,-422.992357,-423.036,9
90544,CC1CC2C1CN2C=O,4.4169,81.14,-0.2358,0.0282,0.264,0.171644,31.938,-403.146962,-403.138384,-403.13744,-403.181182,9
90545,CC1CN2C(CC12)C=O,3.2627,79.54,-0.2232,-0.0216,0.2015,0.17061,32.138,-403.113423,-403.104827,-403.103883,-403.147377,9
90546,CC1NC2C(OC12)C=O,3.7462,73.39,-0.2341,-0.0286,0.2055,0.146618,30.951,-439.040425,-439.032054,-439.03111,-439.073871,9
90547,CC1OC2C(CC12)C=O,1.8491,76.47,-0.2432,-0.0262,0.217,0.15828,31.49,-423.005505,-422.997022,-422.996078,-423.039273,9
90548,CC1OC2C(NC12)C=O,1.0174,73.23,-0.2381,-0.0373,0.2008,0.147062,30.678,-439.047363,-439.039141,-439.038197,-439.080458,9
90549,CC1OC2C(OC12)C=O,2.1796,69.56,-0.2467,-0.0357,0.211,0.134073,29.913,-458.923892,-458.915676,-458.914732,-458.957264,9
90550,CN1CC2C1CN2C=O,4.7554,79.59,-0.2234,0.0271,0.2504,0.159421,31.225,-419.180778,-419.172237,-419.171293,-419.214892,9
90551,OC1CC2C(CC12)C=O,1.5484,75.94,-0.247,-0.0249,0.2221,0.158579,32.038,-423.001858,-422.993279,-422.992335,-423.035965,9
90552,OC1CC2C(OC12)C=O,4.8197,69.51,-0.2416,-0.0282,0.2133,0.134361,30.307,-458.919362,-458.911043,-458.910098,-458.953021,9
90553,OC1CC2C1CN2C=O,3.5531,73.64,-0.2436,0.0209,0.2645,0.147936,30.744,-439.071938,-439.063565,-439.062621,-439.106494,9
90554,OC1CN2C(CC12)C=O,4.077,72.49,-0.2249,-0.0214,0.2034,0.146933,30.979,-439.037888,-439.029508,-439.028564,-439.071699,9
90555,CC1CC2C(CC=O)C12,2.7159,82.87,-0.2445,-0.0194,0.2251,0.181885,33.949,-387.069239,-387.060219,-387.059275,-387.103349,9
90556,CC1CC2C(CC=O)N12,2.7251,79.11,-0.2304,-0.0253,0.2051,0.169979,33.281,-403.106372,-403.09747,-403.096526,-403.14024,9
90557,CC1CC2C(NC=O)C12,3.7521,80.52,-0.2412,0.0293,0.2705,0.17117,33.316,-403.143231,-403.134305,-403.133361,-403.177879,9
90558,CC1CC2C(OC=N)C12,3.3951,81.16,-0.2531,0.0208,0.274,0.170793,33.066,-403.114513,-403.105613,-403.104669,-403.148766,9
90559,CC1CC2C(OC=O)C12,4.0383,76.22,-0.2668,0.0027,0.2694,0.158504,32.115,-423.017313,-423.008563,-423.007619,-423.051561,9
90560,CC1CC2C1N2CC=O,3.0855,80.15,-0.2453,-0.0221,0.2232,0.16921,33.282,-403.107303,-403.09825,-403.097305,-403.142097,9
90561,CC1CN2C(CC=O)C12,3.124,79.17,-0.2332,-0.0239,0.2093,0.169917,33.244,-403.105501,-403.096397,-403.095453,-403.140555,9
90562,CC1OC2C(CC=O)C12,2.804,75.96,-0.2381,-0.0231,0.215,0.157781,32.363,-422.990084,-422.981379,-422.980435,-423.023865,9
90563,CC1OC2C(NC=O)C12,2.8852,74.18,-0.2346,0.0285,0.2631,0.147274,31.533,-439.064327,-439.055843,-439.054899,-439.098076,9
90564,CC1OC2C(OC=N)C12,3.3905,73.66,-0.2465,0.0252,0.2717,0.146591,31.546,-439.03132,-439.022755,-439.021811,-439.065076,9
90565,CC1OC2C(OC=O)C12,4.5108,68.79,-0.2552,0.0078,0.2631,0.134422,30.538,-458.934257,-458.925924,-458.92498,-458.967614,9
90566,CN1CC2C(NC=O)C12,3.5325,76.77,-0.205,0.0247,0.2297,0.159218,32.385,-419.174085,-419.165208,-419.164264,-419.209072,9
90567,CN1CC2C(OC=N)C12,2.7944,78.13,-0.2076,0.0182,0.2258,0.158623,32.311,-419.143907,-419.134999,-419.134054,-419.178395,9
90568,CN1CC2C(OC=O)C12,3.2778,73.85,-0.2138,0.0013,0.2151,0.146378,31.341,-439.046586,-439.037844,-439.0369,-439.081255,9
90569,OC1CC2C(CC=O)C12,4.2373,76.19,-0.2387,-0.0138,0.2248,0.158089,32.734,-422.997461,-422.988603,-422.987659,-423.032007,9
90570,OC1CC2C(NC=O)C12,4.9273,73.8,-0.2368,0.0368,0.2735,0.148328,31.482,-439.075087,-439.066774,-439.06583,-439.108507,9
90571,OC1CC2C(OC=N)C12,3.6671,73.51,-0.2568,0.0104,0.2672,0.147547,31.435,-439.043446,-439.034962,-439.034018,-439.077832,9
90572,OC1CC2C(OC=O)C12,4.3597,68.91,-0.2642,-0.0085,0.2557,0.135545,30.385,-458.94667,-458.938464,-458.93752,-458.980294,9
90573,OC1CC2C1N2CC=O,2.4651,72.84,-0.2467,-0.0248,0.2219,0.145572,32.12,-439.028725,-439.019926,-439.018982,-439.063227,9
90574,OC1CN2C(CC=O)C12,2.6408,71.88,-0.238,-0.0217,0.2163,0.146735,31.765,-439.03315,-439.024507,-439.023563,-439.067306,9
90575,CC1CC2C1=CCC2=O,2.631,83.16,-0.2357,-0.0154,0.2203,0.159413,31.398,-385.895488,-385.88738,-385.886435,-385.928221,9
90576,CC1CC2C1=CNC2=O,3.2775,79.93,-0.2061,-0.0048,0.2013,0.148962,30.673,-401.963973,-401.956096,-401.955152,-401.996251,9
90577,CC1CN2C1=CCC2=O,4.0616,80.15,-0.2056,0.0022,0.2078,0.148256,30.596,-401.969671,-401.961505,-401.960561,-402.002872,9
90578,CC1CN2C1=NCC2=N,1.8988,80.8,-0.2214,-0.001,0.2205,0.149523,30.202,-398.12978,-398.121692,-398.120748,-398.162856,9
90579,CC1CN2C1=NCC2=O,3.7008,75.41,-0.2405,-0.0111,0.2294,0.137073,29.373,-418.031986,-418.023991,-418.023046,-418.065118,9
90580,CC1NC2C1=CCC2=O,2.6466,79.53,-0.2316,-0.0207,0.2108,0.147949,30.782,-401.929128,-401.921069,-401.920125,-401.96194,9
90581,CC1NC2C1=CNC2=O,3.8455,76.59,-0.2112,-0.017,0.1942,0.137546,30.024,-417.995724,-417.987939,-417.986995,-418.027976,9
90582,CC1OC2C1=CCC2=O,3.6124,75.86,-0.2378,-0.0262,0.2117,0.135244,29.97,-421.807485,-421.799575,-421.798631,-421.840056,9
90583,CC1OC2C1=CNC2=O,4.0749,72.85,-0.221,-0.03,0.191,0.124816,29.166,-437.873853,-437.866198,-437.865254,-437.905977,9
90584,CN1CC2C1=NCC2=O,2.504,75.38,-0.2328,-0.0299,0.2028,0.136531,29.539,-417.995901,-417.987941,-417.986997,-418.028643,9
90585,OC1CC2C1=CCC2=O,2.4215,75.98,-0.2394,-0.0197,0.2197,0.135696,30.182,-421.816614,-421.808766,-421.807822,-421.84917,9
90586,OC1CC2C1=CNC2=O,2.2456,72.75,-0.2181,-0.0186,0.1996,0.125327,29.465,-437.887327,-437.879667,-437.878723,-437.919493,9
90587,OC1CN2C1=CCC2=O,2.4123,72.63,-0.2185,-0.0105,0.208,0.124919,29.192,-437.891384,-437.883665,-437.88272,-437.923856,9
90588,OC1CN2C1=NCC2=N,0.5545,72.66,-0.2363,-0.0126,0.2237,0.126033,28.883,-434.050462,-434.042776,-434.041832,-434.082866,9
90589,OC1CN2C1=NCC2=O,3.1327,68.01,-0.2451,-0.0199,0.2252,0.113369,28.176,-453.950976,-453.943221,-453.942277,-453.983816,9
90590,CC1C2C(O)CC2C1=O,1.4559,74.97,-0.239,-0.0214,0.2176,0.158716,32.797,-423.014688,-423.006112,-423.005168,-423.047951,9
90591,CC1C2C(O)CN2C1=O,3.9266,72.01,-0.2361,0.0019,0.238,0.14758,31.584,-439.068526,-439.060098,-439.059154,-439.10165,9
90592,CC1CC2C1C(C)C2=O,3.0085,82.9,-0.2322,-0.0149,0.2174,0.18177,34.245,-387.092368,-387.083308,-387.082364,-387.126363,9
90593,CC1CC2C1C(O)C2=O,2.7734,75.94,-0.2468,-0.0261,0.2208,0.158262,33.027,-423.012493,-423.003739,-423.002795,-423.045963,9
90594,CC1CC2C1N(C)C2=O,3.7463,80.07,-0.235,0.0358,0.2707,0.171202,32.96,-403.162307,-403.153425,-403.152481,-403.195962,9
90595,CC1CC2N1C(C)C2=O,2.5244,79.59,-0.2256,-0.0259,0.1996,0.169936,33.467,-403.128046,-403.119133,-403.118189,-403.162041,9
90596,CC1CN2C1C(C)C2=O,3.7279,79.21,-0.2339,0.0003,0.2342,0.171009,32.895,-403.146724,-403.137958,-403.137014,-403.180243,9
90597,CC1CN2C1C(O)C2=N,2.5843,76.96,-0.2267,-0.0046,0.2222,0.159732,32.551,-419.164322,-419.155746,-419.154802,-419.197741,9
90598,CC1CN2C1C(O)C2=O,3.1157,72.13,-0.2317,-0.0141,0.2176,0.147192,31.823,-439.064851,-439.056247,-439.055303,-439.098359,9
90599,CC1OC2C1C(C)C2=O,3.7009,75.87,-0.2311,-0.0331,0.198,0.157929,32.593,-423.012036,-423.003283,-423.002339,-423.045682,9
90600,CC1OC2C1C(O)C2=O,2.3581,68.74,-0.2357,-0.0461,0.1896,0.134114,31.474,-458.931184,-458.92256,-458.921616,-458.965232,9
90601,CC1OC2C1N(C)C2=N,4.449,78.11,-0.2215,0.0267,0.2482,0.158748,32.542,-419.173936,-419.165037,-419.164093,-419.207887,9
90602,CC1OC2C1N(C)C2=O,4.5127,73.06,-0.2366,0.0149,0.2515,0.147138,31.398,-439.081104,-439.072512,-439.071568,-439.114437,9
90603,CN1C2C(O)CC2C1=O,4.0969,73.11,-0.2333,0.0364,0.2697,0.147739,31.7,-439.086873,-439.078261,-439.077316,-439.120263,9
90604,CN1CC2C1C(O)C2=O,2.1315,73.68,-0.2229,-0.0325,0.1904,0.146408,32.042,-439.045732,-439.037057,-439.036113,-439.079265,9
90605,NC1CN2C1C(O)C2=N,4.2009,73.8,-0.2235,-0.0006,0.2229,0.148575,32.301,-435.206058,-435.197501,-435.196557,-435.239476,9
90606,OC1CC2C1C(O)C2=O,1.4915,68.76,-0.2551,-0.0321,0.223,0.134766,31.76,-458.93819,-458.929734,-458.92879,-458.971347,9
90607,OC1CN2C1C(O)C2=N,2.9096,70.32,-0.2277,-0.0038,0.2239,0.136091,31.303,-455.088773,-455.080486,-455.079541,-455.121874,9
90608,OC1CN2C1C(O)C2=O,3.6513,65.53,-0.2307,-0.0127,0.2179,0.123534,30.609,-474.989081,-474.980743,-474.979799,-475.022311,9
90609,CC12CC1C1C(O)CC21,1.2717,82.07,-0.2236,0.0696,0.2932,0.182598,33.678,-387.03613,-387.02779,-387.026846,-387.068417,9
90610,CC12CC1C1C(O)CN21,1.2613,78.82,-0.2136,0.0591,0.2727,0.170964,32.757,-403.074323,-403.066131,-403.065187,-403.106498,9
90611,CC12CN1C1C(O)CC21,2.8411,78.36,-0.2151,0.058,0.2731,0.171033,32.847,-403.074461,-403.066254,-403.06531,-403.106625,9
90612,CC12NC1C1C(O)CC21,3.4451,78.25,-0.2229,0.0688,0.2917,0.172033,32.035,-403.085951,-403.078138,-403.077194,-403.117747,9
90613,CC12OC1C1C(O)CC21,3.0146,74.25,-0.2421,0.0682,0.3103,0.159027,31.595,-422.971584,-422.963757,-422.962812,-423.00346,9
90614,CC1CC2C1C1CC21C,0.228,89.55,-0.225,0.0901,0.3151,0.206141,34.837,-351.11347,-351.104877,-351.103932,-351.146026,9
90615,CC1CC2C1C1CC21O,1.1963,81.9,-0.2313,0.0796,0.3109,0.182336,33.789,-387.036296,-387.027934,-387.02699,-387.068665,9
90616,CC1CC2C1C1OC21C,1.6274,82.35,-0.2425,0.078,0.3204,0.181736,33.462,-387.043369,-387.034921,-387.033977,-387.075953,9
90617,CC1CC2N1C1CC21O,2.4553,78.79,-0.21,0.0739,0.2839,0.170678,32.92,-403.075533,-403.06733,-403.066386,-403.107733,9
90618,CC1OC2C1C1CC21C,1.6412,82.41,-0.2356,0.0757,0.3113,0.182237,33.286,-387.042102,-387.033729,-387.032785,-387.074517,9
90619,CC1OC2C1C1CC21O,0.889,74.75,-0.236,0.0714,0.3074,0.158579,32.136,-422.964399,-422.956339,-422.955395,-422.996494,9
90620,CC1OC2C1C1NC21C,2.8326,79.35,-0.2207,0.0703,0.291,0.170633,32.535,-403.080176,-403.071938,-403.070994,-403.112491,9
90621,CC1OC2C1C1OC21C,2.6195,75.36,-0.2373,0.0616,0.2989,0.157778,31.869,-422.966566,-422.958381,-422.957437,-422.998907,9
90622,CC1OC2C1N1CC21C,0.4879,78.69,-0.2267,0.0609,0.2877,0.170374,32.579,-403.080252,-403.071961,-403.071017,-403.112611,9
90623,OC1CC2C1C1CC21O,2.4508,74.53,-0.2346,0.0733,0.3079,0.15867,32.66,-422.959326,-422.951203,-422.950259,-422.9915,9
90624,CC1(C#C)C2C(O)CN12,2.4135,79.27,-0.2354,0.037,0.2724,0.14573,34.258,-401.857252,-401.848383,-401.847439,-401.890207,9
90625,CC1(C#C)C2CC(O)C12,2.1366,82.76,-0.2376,0.0493,0.2869,0.157413,35.144,-385.822817,-385.813776,-385.812832,-385.855935,9
90626,CC1(C#N)C2C(O)CN12,5.003,73.37,-0.2616,0.017,0.2785,0.135377,32.185,-417.964537,-417.955983,-417.955038,-417.997392,9
90627,CC1(C#N)C2CC(O)C12,5.4365,77.06,-0.2727,0.0315,0.3041,0.147265,32.95,-401.931491,-401.922817,-401.921873,-401.964457,9
90628,CC1CC2C1C2(C)C#C,0.9257,90.37,-0.2367,0.0548,0.2915,0.180898,36.355,-349.898691,-349.889392,-349.888447,-349.932047,9
90629,CC1CC2C1C2(C)C#N,4.4534,84.58,-0.2766,0.0361,0.3127,0.170793,34.149,-366.007424,-365.998499,-365.997555,-366.040617,9
90630,CC1CC2C1C2(N)C#N,3.3775,81.4,-0.2682,0.0287,0.2969,0.159886,33.664,-382.054462,-382.045712,-382.044768,-382.087452,9
90631,CC1CC2C1C2(O)C#C,1.1127,83.35,-0.2391,0.0342,0.2733,0.157173,35.073,-385.824471,-385.815461,-385.814517,-385.857588,9
90632,CC1CC2C1C2(O)C#N,3.9257,77.63,-0.2743,0.0144,0.2887,0.146998,32.886,-401.931087,-401.922472,-401.921528,-401.964006,9
90633,CC1CC2N1C2(C)C#C,1.89,86.95,-0.2299,0.0444,0.2743,0.16891,35.656,-365.937324,-365.92812,-365.927175,-365.970612,9
90634,CC1CC2N1C2(C)C#N,5.2195,81.17,-0.2533,0.0245,0.2779,0.158703,33.525,-382.044575,-382.035738,-382.034794,-382.077689,9
90635,CC1CN2C1C2(C)C#C,2.0715,86.74,-0.2284,0.0439,0.2723,0.169008,35.557,-365.933818,-365.924636,-365.923692,-365.967099,9
90636,CC1CN2C1C2(C)C#N,5.3384,80.98,-0.2517,0.0241,0.2757,0.158797,33.433,-382.041032,-382.032209,-382.031265,-382.074148,9
90637,CC1NC2C1C2(N)C#N,3.2559,78.64,-0.2372,0.0214,0.2585,0.148473,33.007,-398.096148,-398.087504,-398.08656,-398.129062,9
90638,CC1NC2C1C2(O)C#N,3.2372,75.05,-0.2398,0.0064,0.2462,0.135518,32.262,-417.971569,-417.963049,-417.962104,-418.00443,9
90639,CC1OC2C1C2(C)C#C,1.3325,83.34,-0.2285,0.0418,0.2703,0.156595,34.952,-385.820086,-385.810971,-385.810026,-385.853367,9
90640,CC1OC2C1C2(C)C#N,3.8149,77.66,-0.2558,0.022,0.2778,0.146417,32.768,-401.927685,-401.91894,-401.917996,-401.960803,9
90641,CC1OC2C1C2(N)C#N,2.8277,74.6,-0.2517,0.0165,0.2682,0.13546,32.362,-417.971252,-417.962666,-417.961722,-418.004161,9
90642,CC1OC2C1C2(O)C#C,2.0066,75.99,-0.2308,0.0233,0.2541,0.133123,33.359,-421.742943,-421.734302,-421.733358,-421.775768,9
90643,CC1OC2C1C2(O)C#N,4.5179,70.42,-0.2608,0.0019,0.2627,0.12273,31.359,-437.848382,-437.840037,-437.839093,-437.881108,9
90644,CN1CC2C1C2(C)C#N,4.4169,82.08,-0.2237,0.0327,0.2564,0.158693,33.421,-382.03521,-382.026317,-382.025373,-382.068453,9
90645,CN1CC2C1C2(N)C#N,4.5942,78.61,-0.2243,0.0207,0.245,0.147718,32.904,-398.076954,-398.068208,-398.067264,-398.110042,9
90646,CN1CC2C1C2(O)C#C,2.9584,80.43,-0.2183,0.0352,0.2535,0.145591,33.72,-401.852034,-401.84335,-401.842406,-401.884902,9
90647,CN1CC2C1C2(O)C#N,5.7367,74.74,-0.2399,0.0144,0.2542,0.135329,31.616,-417.958321,-417.949997,-417.949053,-417.991016,9
90648,NC1(C#N)C2CC(O)C12,4.3408,73.86,-0.2565,0.026,0.2825,0.136066,32.692,-417.976798,-417.968151,-417.967207,-418.009776,9
90649,OC1CC2C1C2(O)C#C,1.752,75.89,-0.2443,0.0317,0.276,0.133487,33.927,-421.746718,-421.737938,-421.736994,-421.779667,9
90650,OC1CC2C1C2(O)C#N,4.5878,70.28,-0.2678,0.0115,0.2793,0.123245,31.776,-437.852768,-437.844365,-437.84342,-437.885536,9
90651,CC1(C=O)C2C(O)CN12,3.6226,73.24,-0.2471,-0.025,0.2221,0.146005,32.933,-439.041698,-439.032901,-439.031957,-439.074976,9
90652,CC1(C=O)C2CC(O)C12,4.4859,77.32,-0.2465,-0.0147,0.2318,0.157901,33.638,-423.005969,-422.997083,-422.996139,-423.039293,9
90653,CC1CC2C1C2(C)C=O,3.3139,84.86,-0.2458,-0.0141,0.2317,0.181233,34.906,-387.082307,-387.073084,-387.072139,-387.116049,9
90654,CC1CC2C1C2(O)C=O,2.5815,78.71,-0.2492,-0.0306,0.2186,0.157894,33.235,-423.012141,-423.003461,-423.002517,-423.04528,9
90655,CC1CC2N1C2(C)C=O,3.447,80.91,-0.2408,-0.0227,0.2181,0.169257,34.282,-403.121822,-403.112702,-403.111757,-403.155453,9
90656,CC1CN2C1C2(C)C=O,3.5523,80.79,-0.2397,-0.0227,0.217,0.169438,34.17,-403.118275,-403.10917,-403.108226,-403.151907,9
90657,CC1OC2C1C2(C)C=O,3.1864,78.05,-0.2441,-0.0225,0.2216,0.156952,33.524,-423.001679,-422.992696,-422.991752,-423.035145,9
90658,CC1OC2C1C2(O)C=O,2.9987,72.41,-0.2364,-0.0376,0.1987,0.133437,31.947,-458.926827,-458.918309,-458.917365,-458.95987,9
90659,CN1CC2C1C2(O)C=O,3.4363,74.95,-0.2287,-0.0242,0.2045,0.145881,32.401,-439.037723,-439.029146,-439.028202,-439.070736,9
90660,OC1CC2C1C2(O)C=O,2.1291,71.1,-0.2549,-0.0344,0.2205,0.13425,32.091,-458.9343,-458.925845,-458.924901,-458.967273,9
90661,CC1CC2C1C21CCC1,0.0894,90.42,-0.2396,0.0919,0.3314,0.206454,34.189,-351.11952,-351.110864,-351.10992,-351.152817,9
90662,CC1CC2C1C21CCO1,1.5509,83.05,-0.2202,0.0791,0.2993,0.182566,32.643,-387.040441,-387.032009,-387.031065,-387.073625,9
90663,CC1CC2C1C21COC1,2.0673,82.72,-0.2398,0.0769,0.3167,0.18277,32.354,-387.036528,-387.02812,-387.027176,-387.069659,9
90664,CC1CC2N1C21COC1,2.2346,79.24,-0.2361,0.0713,0.3074,0.170964,31.663,-403.079685,-403.071423,-403.070478,-403.112558,9
90665,CC1CN2C1C21COC1,2.3778,79.02,-0.2348,0.0705,0.3054,0.171095,31.561,-403.076147,-403.067897,-403.066953,-403.109049,9
90666,CC1OC2C1C21CCC1,1.5299,83.54,-0.2256,0.0822,0.3078,0.182417,32.733,-387.039242,-387.03084,-387.029896,-387.072223,9
90667,CC1OC2C1C21CCO1,1.3927,76.0,-0.2142,0.0619,0.2761,0.158378,31.244,-422.958019,-422.949806,-422.948862,-422.990993,9
90668,CC1OC2C1C21COC1,2.3632,75.81,-0.2348,0.0711,0.3059,0.158596,30.932,-422.954655,-422.946462,-422.945518,-422.987642,9
90669,OC1CC2C1C21CCC1,1.6656,82.83,-0.2407,0.0779,0.3186,0.183019,32.947,-387.042992,-387.034639,-387.033695,-387.076028,9
90670,OC1CC2C1C21CCO1,1.2792,75.58,-0.2267,0.0708,0.2975,0.159044,31.417,-422.96388,-422.955736,-422.954792,-422.996836,9
90671,OC1CC2C1C21COC1,2.0279,75.48,-0.243,0.0662,0.3092,0.15913,31.204,-422.958978,-422.950807,-422.949862,-422.991903,9
90672,OC1CN2C1C21CCC1,1.0032,79.15,-0.2282,0.0683,0.2965,0.171416,32.08,-403.083537,-403.075382,-403.074437,-403.116244,9
90673,OC1CN2C1C21COC1,2.6417,71.82,-0.2343,0.0568,0.2911,0.147293,30.473,-438.997298,-438.98926,-438.988315,-439.030031,9
90674,CC(=O)C1C2C(O)CN12,2.9382,72.95,-0.2477,-0.0464,0.2013,0.147108,31.716,-439.052757,-439.044391,-439.043447,-439.085966,9
90675,CC(=O)C1C2CC(O)C12,4.2098,76.28,-0.2417,-0.0288,0.2129,0.158845,32.507,-423.020272,-423.011783,-423.010839,-423.05354,9
90676,CC(=O)N1C2CC(O)C12,3.5282,73.93,-0.2424,0.0008,0.2432,0.146174,32.519,-439.06523,-439.056376,-439.055431,-439.099409,9
90677,CC1CC2C(N12)C(C)=O,3.3002,80.68,-0.2343,-0.0128,0.2214,0.169264,34.202,-403.127979,-403.118673,-403.117729,-403.1627,9
90678,CC1CC2C(N12)C(N)=O,3.5559,76.64,-0.2357,0.0251,0.2609,0.159788,33.2,-419.20257,-419.193868,-419.192923,-419.235988,9
90679,CC1CC2C1C2C(C)=O,2.4982,84.22,-0.2298,-0.01,0.2198,0.181434,34.687,-387.087578,-387.078372,-387.077428,-387.121971,9
90680,CC1CC2C1C2C(N)=O,3.2337,80.49,-0.2336,0.0291,0.2627,0.171137,34.386,-403.158493,-403.149403,-403.148459,-403.192635,9
90681,CC1CC2C1N2C(C)=O,3.352,82.12,-0.2321,0.0118,0.2439,0.169147,34.181,-403.13865,-403.129286,-403.128342,-403.173377,9
90682,CC1CC2C1N2C(N)=O,3.0142,77.49,-0.2303,0.0373,0.2676,0.159195,33.465,-419.204815,-419.195975,-419.195031,-419.238665,9
90683,CC1CN2C1C2C(C)=O,1.8528,81.12,-0.2357,-0.0241,0.2116,0.169612,33.911,-403.122394,-403.113292,-403.112347,-403.156653,9
90684,CC1CN2C1C2C(N)=O,1.9141,75.01,-0.2333,0.0147,0.248,0.159287,33.545,-419.192672,-419.183703,-419.182758,-419.226849,9
90685,CC1[NH2+]C2C1C2C([O-])=O,6.6135,72.17,-0.241,0.0238,0.2648,0.148572,30.594,-439.080647,-439.072719,-439.071775,-439.113233,9
90686,CC1OC2C1C2C(C)=O,3.2884,77.45,-0.2304,-0.0117,0.2187,0.156999,33.348,-423.006385,-422.997338,-422.996393,-423.040574,9
90687,CC1OC2C1C2C(N)=O,3.3586,72.57,-0.2343,0.0289,0.2632,0.147574,32.263,-439.080481,-439.072034,-439.071089,-439.113746,9
90688,C[NH+]1CC2C1C2C([O-])=O,6.3854,72.85,-0.239,0.0235,0.2625,0.14826,30.401,-439.071974,-439.064012,-439.063067,-439.104569,9
90689,NC(=O)C1C2C(O)CN12,5.4589,68.69,-0.2396,0.0202,0.2598,0.136785,31.507,-455.116806,-455.108604,-455.10766,-455.150058,9
90690,NC(=O)C1C2CC(O)C12,2.7444,71.13,-0.2485,0.0092,0.2577,0.14845,32.23,-439.083304,-439.075014,-439.07407,-439.116416,9
90691,NC(=O)N1C2CC(O)C12,3.5534,69.46,-0.2415,0.0279,0.2694,0.13615,31.831,-455.13186,-455.123484,-455.12254,-455.165402,9
90692,[NH3+]C1CC2C1C2C([O-])=O,16.3618,76.92,-0.1542,-0.032,0.1222,0.148792,31.452,-439.003489,-438.99527,-438.994326,-439.03649,9
90693,[NH3+]C1CN2C1C2C([O-])=O,16.2157,72.61,-0.1661,-0.039,0.1271,0.136917,30.662,-455.038863,-455.030717,-455.029773,-455.071881,9
90694,CC1CC2C1C=CC2=O,3.6855,82.02,-0.2316,-0.043,0.1885,0.160381,30.634,-385.921087,-385.913134,-385.91219,-385.95422,9
90695,CC1C[C-]2[NH+]1C=CC2=O,7.6586,81.29,-0.1669,-0.0232,0.1437,0.148593,30.398,-401.894018,-401.886236,-401.885292,-401.926254,9
90696,CC1CN2C1C=CC2=O,4.3771,77.36,-0.2403,-0.0344,0.2059,0.149611,29.343,-401.975754,-401.968188,-401.967244,-402.007852,9
90697,CC1OC2C1C=CC2=O,4.623,75.19,-0.232,-0.0563,0.1757,0.136528,29.059,-421.840848,-421.833213,-421.832268,-421.873145,9
90698,CN1CC2C1C=CC2=O,3.1499,78.55,-0.2209,-0.0511,0.1699,0.14881,29.673,-401.952735,-401.944988,-401.944044,-401.985065,9
90699,OC1CC2C1C=CC2=O,2.876,74.71,-0.2375,-0.0488,0.1887,0.136932,29.401,-421.844404,-421.836796,-421.835851,-421.876925,9
90700,OC1CN2C1C=CC2=O,4.258,70.64,-0.2417,-0.0324,0.2093,0.125805,28.156,-437.897783,-437.890438,-437.889494,-437.929771,9
90701,CC1C=CC2C(O)CC12,1.742,82.88,-0.2356,0.0116,0.2472,0.184045,33.048,-387.092333,-387.084103,-387.083159,-387.124851,9
90702,CC1C=CC2C(O)CN12,1.06,79.75,-0.2133,0.0205,0.2338,0.171849,32.458,-403.125567,-403.117289,-403.116345,-403.15816,9
90703,CC1CC2C1C=CC2C,0.1151,90.88,-0.2307,0.0265,0.2572,0.206904,34.604,-351.165699,-351.156956,-351.156012,-351.198946,9
90704,CC1CC2C1C=CC2O,1.7029,83.36,-0.24,0.0117,0.2517,0.183566,33.294,-387.090889,-387.082405,-387.081461,-387.124142,9
90705,CC1OC2C1C=CC2C,1.4226,83.96,-0.2397,0.0191,0.2588,0.183166,32.933,-387.095656,-387.087195,-387.086251,-387.128537,9
90706,CC1OC2C1C=CC2O,2.9116,76.16,-0.2465,0.0086,0.2551,0.160293,31.151,-423.021793,-423.013868,-423.012924,-423.054154,9
90707,OC1CC2C1C=CC2O,1.3055,75.98,-0.238,0.0048,0.2428,0.160243,31.993,-423.014485,-423.006334,-423.00539,-423.047583,9
90708,CC1(C)CC2C(O)CC12,1.3197,85.25,-0.2476,0.0739,0.3215,0.205102,36.855,-388.26971,-388.260429,-388.259485,-388.303178,9
90709,CC1(C)OC2C(O)CC12,2.6127,77.57,-0.2435,0.0653,0.3088,0.181638,34.734,-424.204214,-424.195432,-424.194488,-424.23741,9
90710,CC1(O)CC2C(O)CC12,1.2339,78.09,-0.2457,0.0729,0.3187,0.181232,35.837,-424.19759,-424.188503,-424.187559,-424.230958,9
90711,CC1CC2C1CC2(C)C,0.1317,92.49,-0.2571,0.0804,0.3374,0.228603,38.094,-352.343433,-352.333909,-352.332965,-352.37703,9
90712,CC1CC2C1CC2(C)O,1.2734,85.48,-0.2481,0.0736,0.3216,0.204929,36.994,-388.273927,-388.264606,-388.263662,-388.307377,9
90713,CC1CC2C1OC2(C)C,1.5238,85.32,-0.2358,0.0796,0.3154,0.204492,36.655,-388.276297,-388.266924,-388.26598,-388.309925,9
90714,CC1OC2C1CC2(C)C,1.5436,85.39,-0.2359,0.0842,0.3201,0.204767,36.455,-388.273202,-388.263929,-388.262985,-388.30663,9
90715,CC1OC2C1CC2(C)O,2.7586,78.53,-0.2343,0.0695,0.3039,0.180838,35.401,-424.196802,-424.187658,-424.186714,-424.230603,9
90716,CC1OC2C1OC2(C)C,1.0664,78.35,-0.2416,0.0714,0.313,0.180537,35.066,-424.203871,-424.194775,-424.193831,-424.237092,9
90717,CC1CC2C1CC21CC1,0.1342,90.04,-0.2534,0.088,0.3414,0.206315,34.336,-351.120904,-351.112302,-351.111358,-351.154429,9
90718,CC1CC2C1CC21CO1,1.8826,82.42,-0.254,0.0727,0.3267,0.182325,32.725,-387.046545,-387.038221,-387.037277,-387.079676,9
90719,CC1CC2C1OC21CC1,1.5354,82.9,-0.2213,0.0764,0.2977,0.182161,32.988,-387.045969,-387.037604,-387.03666,-387.07902,9
90720,CC1CC2N1CC21CO1,2.4137,79.12,-0.2192,0.0671,0.2864,0.170715,31.835,-403.08274,-403.074577,-403.073633,-403.115617,9
90721,CC1OC2C1CC21CC1,1.5559,83.34,-0.2363,0.0747,0.311,0.182476,32.754,-387.048696,-387.040357,-387.039412,-387.081707,9
90722,CC1OC2C1CC21CN1,1.2113,79.6,-0.2344,0.0657,0.3,0.171271,31.842,-403.089846,-403.081679,-403.080734,-403.122698,9
90723,CC1OC2C1CC21CO1,2.0407,75.62,-0.2409,0.056,0.2969,0.158428,31.169,-422.972269,-422.964185,-422.96324,-423.005081,9
90724,CC1OC2C1OC21CC1,1.0369,76.17,-0.2318,0.0638,0.2955,0.158246,31.408,-422.970228,-422.962143,-422.961199,-423.002859,9
90725,OC1CC2C1CC21CC1,1.503,82.44,-0.2494,0.079,0.3285,0.182799,33.172,-387.044766,-387.036465,-387.035521,-387.077753,9
90726,OC1CC2C1CC21CO1,0.8841,74.94,-0.2571,0.0648,0.322,0.158795,31.549,-422.970132,-422.962101,-422.961157,-423.002877,9
90727,OC1CC2C1OC21CC1,2.5585,75.25,-0.2249,0.0586,0.2835,0.158522,31.865,-422.968213,-422.960093,-422.959149,-423.001047,9
90728,OC1CN2C1CC21CC1,0.857,78.99,-0.2092,0.0747,0.2839,0.171024,32.358,-403.081039,-403.072871,-403.071926,-403.114003,9
90729,CC1=CCC2C(O)CC12,1.7477,83.61,-0.2321,0.023,0.255,0.18369,33.176,-387.098704,-387.090344,-387.0894,-387.131478,9
90730,CC1CC2C1CC=C2C,0.1526,91.58,-0.2235,0.0336,0.2572,0.206653,34.785,-351.174522,-351.165646,-351.164702,-351.207866,9
90731,CC1OC2C1CC=C2C,1.4814,84.41,-0.234,0.0219,0.2559,0.182956,33.143,-387.101624,-387.093013,-387.092069,-387.134736,9
90732,CC1CC2C1CCC2=O,3.0839,81.31,-0.2296,-0.0123,0.2173,0.18394,32.411,-387.118359,-387.110098,-387.109154,-387.151352,9
90733,CC1CC2C1CNC2=O,3.7887,78.86,-0.2344,0.0342,0.2686,0.173211,31.633,-403.193171,-403.184989,-403.184045,-403.226073,9
90734,CC1CC2C1COC2=N,3.1693,79.04,-0.2527,0.0261,0.2788,0.173161,31.176,-403.163858,-403.155862,-403.154917,-403.196685,9
90735,CC1CC2C1COC2=O,4.4245,73.91,-0.2583,0.0113,0.2696,0.161072,30.192,-423.066068,-423.058251,-423.057306,-423.098653,9
90736,CC1CC2C1OCC2=O,2.1527,75.58,-0.2383,-0.0241,0.2142,0.159471,31.023,-423.039258,-423.031075,-423.030131,-423.072374,9
90737,CC1CN2C1CCC2=O,3.9757,78.99,-0.2356,0.0218,0.2574,0.173235,31.113,-403.18088,-403.172823,-403.171879,-403.213758,9
90738,CC1CN2C1CNC2=O,4.499,74.48,-0.2319,0.053,0.2849,0.161958,30.658,-419.238741,-419.230602,-419.229657,-419.272076,9
90739,CC1CN2C1COC2=O,5.1545,70.69,-0.2521,0.0356,0.2877,0.149794,29.091,-439.115489,-439.107811,-439.106867,-439.147986,9
90740,CC1NC2C1COC2=O,5.1121,71.31,-0.2349,0.0091,0.2439,0.149439,29.761,-439.104272,-439.096368,-439.095424,-439.137363,9
90741,CC1NC2C1NCC2=O,3.5121,74.97,-0.222,-0.0185,0.2035,0.160867,31.437,-419.198251,-419.190102,-419.189158,-419.231025,9
90742,CC1NC2C1OCC2=O,2.729,71.7,-0.2273,-0.0277,0.1996,0.148042,30.463,-439.077831,-439.069722,-439.068778,-439.110894,9
90743,CC1OC2C1CCC2=O,3.9081,74.54,-0.2313,-0.0293,0.2021,0.159939,30.881,-423.0412,-423.033169,-423.032225,-423.073918,9
90744,CC1OC2C1CNC2=O,5.0961,71.94,-0.23,0.0158,0.2457,0.149273,30.053,-439.113108,-439.105145,-439.1042,-439.145922,9
90745,CC1OC2C1COC2=N,4.1191,72.65,-0.2544,0.0071,0.2615,0.149146,29.618,-439.085512,-439.077755,-439.076811,-439.11808,9
90746,CC1OC2C1COC2=O,5.147,67.24,-0.2512,-0.0067,0.2445,0.136954,28.705,-458.985687,-458.978053,-458.977109,-459.018232,9
90747,CC1OC2C1NCC2=O,3.8691,71.3,-0.2288,-0.0334,0.1953,0.148253,30.447,-439.079345,-439.071316,-439.070372,-439.112104,9
90748,CC1OC2C1OCC2=O,2.6657,67.96,-0.2407,-0.0428,0.1979,0.135419,29.488,-458.958294,-458.950307,-458.949362,-458.99132,9
90749,CN1CC2C1COC2=N,3.3784,77.64,-0.2253,0.026,0.2513,0.161143,30.323,-419.201682,-419.193738,-419.192794,-419.234309,9
90750,CN1CC2C1COC2=O,4.7783,72.42,-0.2316,0.0106,0.2423,0.149039,29.345,-439.103427,-439.095658,-439.094714,-439.135897,9
90751,OC1CC2C1CCC2=O,3.3437,74.35,-0.2281,-0.011,0.217,0.160198,31.224,-423.045393,-423.037332,-423.036388,-423.078542,9
90752,OC1CC2C1CNC2=O,3.3357,71.51,-0.2395,0.0286,0.268,0.149738,30.407,-439.11718,-439.109316,-439.108371,-439.149745,9
90753,OC1CC2C1COC2=N,2.1784,71.87,-0.2613,0.0164,0.2777,0.14971,29.802,-439.090106,-439.08246,-439.081516,-439.122616,9
90754,OC1CC2C1COC2=O,3.4926,66.8,-0.2662,0.0016,0.2678,0.137512,28.889,-458.99184,-458.984311,-458.983367,-459.024289,9
90755,OC1CC2C1NCC2=O,3.7371,71.0,-0.2221,-0.016,0.2061,0.148823,30.565,-439.084353,-439.076377,-439.075433,-439.117527,9
90756,OC1CC2C1OCC2=O,2.774,67.56,-0.2384,-0.0248,0.2136,0.136065,29.544,-458.960743,-458.953034,-458.95209,-458.993341,9
90757,OC1CN2C1CCC2=O,3.8512,72.19,-0.2374,0.02,0.2574,0.149502,29.915,-439.105317,-439.097488,-439.096544,-439.138049,9
90758,OC1CN2C1CNC2=O,4.2281,67.76,-0.2323,0.0446,0.2769,0.138475,29.303,-455.163175,-455.155425,-455.15448,-455.195847,9
90759,OC1CN2C1COC2=N,2.6632,68.66,-0.2351,0.0368,0.2719,0.137987,29.037,-455.133225,-455.125546,-455.124602,-455.16601,9
90760,OC1CN2C1COC2=O,5.3714,64.13,-0.253,0.0329,0.2858,0.126112,27.853,-475.039477,-475.032047,-475.031103,-475.07183,9
90761,CC1CC2C1CCC2C,0.076,92.31,-0.2715,0.0824,0.3539,0.230851,36.116,-352.370928,-352.361862,-352.360918,-352.404623,9
90762,CC1CC2C1CCC2O,1.6879,83.84,-0.2505,0.0643,0.3148,0.207544,34.818,-388.297819,-388.289121,-388.288177,-388.330784,9
90763,CC1CC2C1COC2C,1.4654,84.44,-0.244,0.0757,0.3197,0.207259,34.282,-388.297243,-388.288555,-388.287611,-388.33056,9
90764,CC1CC2C1OCC2C,1.3966,84.51,-0.2372,0.0771,0.3144,0.206952,34.453,-388.297267,-388.288431,-388.287487,-388.330555,9
90765,CC1CC2C1OCC2O,1.5424,77.56,-0.2395,0.0745,0.314,0.183242,33.262,-424.220705,-424.212088,-424.211143,-424.253865,9
90766,CC1CCC2C(O)CC12,1.6294,83.88,-0.2515,0.0617,0.3132,0.20773,34.699,-388.299487,-388.290856,-388.289912,-388.33247,9
90767,CC1COC2C(O)CC12,2.5515,77.36,-0.2377,0.066,0.3037,0.183533,33.206,-424.217868,-424.209335,-424.20839,-424.251141,9
90768,CC1OC2C1CCC2C,1.5846,85.14,-0.2384,0.0808,0.3192,0.206837,34.602,-388.299502,-388.290605,-388.289661,-388.333259,9
90769,CC1OC2C1CCC2O,1.8904,77.19,-0.2423,0.0686,0.311,0.183566,33.216,-424.227549,-424.219092,-424.218148,-424.260265,9
90770,CC1OC2C1COC2C,2.0055,77.44,-0.2448,0.0793,0.3241,0.183193,32.772,-424.225614,-424.217191,-424.216247,-424.258414,9
90771,CC1OC2C1OCC2C,0.8254,77.57,-0.2422,0.0842,0.3264,0.183068,32.894,-424.225453,-424.216865,-424.215921,-424.25847,9
90772,CC1OC2C1OCC2O,1.0265,70.48,-0.2456,0.0659,0.3114,0.159346,31.721,-460.147447,-460.139072,-460.138128,-460.180317,9
90773,CC1OCC2C(O)CC12,2.3007,77.14,-0.2494,0.068,0.3173,0.184266,32.511,-424.225816,-424.217689,-424.216745,-424.258481,9
90774,OC1CC2C1CCC2O,2.1205,76.76,-0.2531,0.0571,0.3102,0.183849,33.565,-424.224962,-424.216486,-424.215542,-424.258043,9
90775,OC1CC2C1OCC2O,2.5154,70.06,-0.2392,0.0596,0.2988,0.160258,31.714,-460.143971,-460.13589,-460.134946,-460.176504,9
90776,CC12CC3C(O)CC1N23,1.8855,77.67,-0.2277,0.0672,0.2948,0.172317,31.988,-403.123076,-403.115057,-403.114113,-403.155172,9
90777,CC12CC3C1C2CC3O,1.8005,81.37,-0.2452,0.0811,0.3263,0.18399,32.688,-387.07853,-387.070517,-387.069573,-387.110515,9
90778,CC12CC3C1N2CC3O,1.5221,77.92,-0.2389,0.0712,0.3101,0.172043,31.924,-403.118684,-403.110762,-403.109817,-403.150634,9
90779,CC12OC3C1C2CC3O,2.49,73.98,-0.2285,0.0663,0.2948,0.159706,31.336,-422.998506,-422.990677,-422.989733,-423.030434,9
90780,CC1CC2C3C1CC23C,0.1602,88.87,-0.2423,0.0931,0.3354,0.207422,33.923,-351.152628,-351.144327,-351.143382,-351.184846,9
90781,CC1CC2C3C1CC23O,1.2451,81.07,-0.2421,0.0827,0.3248,0.183801,32.801,-387.075604,-387.067594,-387.06665,-387.107548,9
90782,CC1CC2C3C1OC23C,1.512,81.41,-0.2188,0.0874,0.3063,0.183167,32.596,-387.073995,-387.065863,-387.064919,-387.106169,9
90783,CC1CC2C3N1CC23O,2.2305,77.72,-0.2145,0.0761,0.2906,0.172126,31.911,-403.10805,-403.100232,-403.099288,-403.139779,9
90784,CC1OC2C3C1CC23C,1.4904,81.93,-0.2203,0.0917,0.312,0.183125,32.596,-387.074549,-387.066437,-387.065493,-387.106637,9
90785,CC1OC2C3C1CC23O,0.6101,74.07,-0.2192,0.0801,0.2993,0.159507,31.45,-422.997263,-422.989456,-422.988512,-423.029061,9
90786,CC1OC2C3C1OC23C,1.9909,74.63,-0.2121,0.0785,0.2906,0.158793,31.227,-422.991049,-422.983147,-422.982203,-423.02303,9
90787,OC1CC2C3C1CC23O,1.5419,73.71,-0.2471,0.0754,0.3225,0.1603,31.587,-423.001383,-422.993648,-422.992704,-423.033114,9
90788,CC1CC2C3C1C(=O)N23,4.3846,74.21,-0.2376,-0.0006,0.237,0.149193,29.029,-401.946152,-401.93884,-401.937896,-401.977811,9
90789,CC1CC2C3C2C(=O)C13,3.4553,78.14,-0.2309,0.0027,0.2336,0.160852,29.945,-385.900579,-385.893129,-385.892185,-385.932343,9
90790,CC1CC2C3C2C(=O)N13,3.8637,74.49,-0.2389,0.0023,0.2412,0.149461,28.877,-401.947143,-401.93994,-401.938996,-401.978568,9
90791,CC1CC2C3N2C1C3=O,2.8969,74.6,-0.2414,-0.017,0.2244,0.14924,29.03,-401.942521,-401.935188,-401.934243,-401.974222,9
90792,CC1CN2C3C2C(=O)C13,2.5843,74.59,-0.2289,-0.0108,0.2181,0.148987,29.055,-401.934406,-401.927076,-401.926132,-401.966105,9
90793,CC1OC2C3C2C(=O)C13,3.1722,71.4,-0.241,-0.0039,0.2371,0.136438,28.559,-421.820955,-421.813753,-421.812809,-421.852518,9
90794,CN1CC2C3C1C(=O)N23,3.5717,71.31,-0.2143,-0.0072,0.2071,0.137287,28.254,-417.97549,-417.968241,-417.967297,-418.007127,9
90795,CN1CC2C3C2C(=O)C13,2.9536,75.47,-0.2,-0.0017,0.1983,0.149024,29.084,-401.931167,-401.923796,-401.922852,-401.962906,9
90796,OC1CC2C3C1C(=O)N23,4.2486,67.28,-0.2429,-0.0055,0.2374,0.125516,27.845,-437.869847,-437.862773,-437.861829,-437.901318,9
90797,OC1CC2C3C2C(=O)C13,4.6532,71.29,-0.2301,0.0042,0.2343,0.13717,28.772,-421.821682,-421.814438,-421.813494,-421.853381,9
90798,OC1CC2C3N2C1C3=O,4.1716,67.86,-0.2414,-0.0165,0.2249,0.125521,27.873,-437.862177,-437.855042,-437.854098,-437.893828,9
90799,OC1CN2C3C2C(=O)C13,3.6662,67.82,-0.2273,-0.0088,0.2185,0.125314,27.866,-437.854358,-437.847259,-437.846315,-437.885933,9
90800,CC1CC2C3C2C2C3C12,0.1254,83.97,-0.2024,0.0847,0.2872,0.18539,30.322,-349.906767,-349.899535,-349.898591,-349.938548,9
90801,CC1CC2C3C2C2C3N12,1.1771,80.66,-0.2113,0.0711,0.2823,0.173279,29.628,-365.945089,-365.937986,-365.937042,-365.976618,9
90802,CC1CC2C3C2N2C3C12,1.6919,80.45,-0.213,0.0691,0.2821,0.173669,29.453,-365.948292,-365.941209,-365.940265,-365.979636,9
90803,CC1CC2C3C4C1C4N23,1.6859,80.03,-0.2129,0.0698,0.2826,0.173721,29.408,-365.948122,-365.941059,-365.940115,-365.979441,9
90804,CC1CN2C3C2C2C3N12,0.2191,77.28,-0.213,0.0567,0.2697,0.16126,28.844,-381.979729,-381.97273,-381.971786,-382.011147,9
90805,CC1CN2C3C4C(C14)C23,1.2549,80.52,-0.2103,0.071,0.2813,0.173375,29.576,-365.942844,-365.935703,-365.934759,-365.974543,9
90806,CC1OC2C3C2C2C3C12,1.4391,77.02,-0.2113,0.0772,0.2886,0.160929,28.995,-385.828044,-385.821057,-385.820113,-385.859447,9
90807,CC1OC2C3C2N2C3C12,0.9324,73.54,-0.2153,0.06,0.2753,0.149235,28.058,-401.868123,-401.86127,-401.860326,-401.899324,9
90808,CN1CC2C3C4C(C14)N23,1.7884,76.99,-0.1942,0.0666,0.2609,0.161757,28.594,-381.977922,-381.970921,-381.969977,-382.009366,9
90809,OC1CC2C3C2C2C3C12,1.3266,76.95,-0.2068,0.0766,0.2834,0.161716,29.18,-385.830951,-385.823911,-385.822967,-385.862755,9
90810,OC1CC2C3C2N2C3C12,2.3822,73.05,-0.2208,0.0617,0.2826,0.15015,28.251,-401.872272,-401.865426,-401.864482,-401.903606,9
90811,OC1CC2C3C4C1C4N23,1.6948,73.31,-0.216,0.0657,0.2817,0.150112,28.178,-401.872239,-401.865432,-401.864488,-401.903351,9
90812,OC1CN2C3C4C(C14)C23,1.8893,72.88,-0.2154,0.0596,0.275,0.149879,28.381,-401.868712,-401.861865,-401.860921,-401.899941,9
90813,CC1CC2C3C4C(C13)N24,1.7587,79.93,-0.2281,0.0836,0.3117,0.174028,28.611,-365.96299,-365.956192,-365.955247,-365.993923,9
90814,CC1CC2C3C4C1C2N34,2.0089,79.34,-0.2376,0.0767,0.3143,0.17436,28.449,-365.968709,-365.961913,-365.960969,-365.999714,9
90815,CC1CC2C3C4C2C1N34,1.6652,80.1,-0.2287,0.078,0.3067,0.173931,28.642,-365.963326,-365.956498,-365.955553,-365.99433,9
90816,CC1CC2C3C4C3C1C24,0.092,83.59,-0.234,0.0921,0.3261,0.185702,29.496,-349.921238,-349.914317,-349.913373,-349.952266,9
90817,CC1CC2C3C4C3N2C14,1.6203,79.81,-0.2192,0.089,0.3081,0.174045,28.669,-365.956697,-365.94986,-365.948916,-365.987712,9
90818,CC1OC2C3C4C1C2N34,1.3791,72.37,-0.2471,0.0729,0.32,0.150179,27.004,-401.893782,-401.887259,-401.886315,-401.92449,9
90819,CC1OC2C3C4C2C1N34,1.581,73.04,-0.2346,0.0769,0.3115,0.149855,27.166,-401.889265,-401.882706,-401.881762,-401.919993,9
90820,CC1OC2C3C4C3C1C24,1.5233,76.46,-0.2319,0.0927,0.3246,0.161615,28.029,-385.848236,-385.841584,-385.84064,-385.878988,9
90821,CN1CC2C3C4C(C13)N24,1.2031,77.28,-0.2039,0.0804,0.2843,0.162232,27.717,-381.99771,-381.991021,-381.990076,-382.028536,9
90822,CN1CC2C3C4C1C2N34,1.836,76.82,-0.2066,0.0729,0.2795,0.162528,27.578,-382.002998,-381.996313,-381.995369,-382.033879,9
90823,OC1CC2C3C4C(C13)N24,1.6695,72.38,-0.2345,0.0702,0.3047,0.150502,27.411,-401.886882,-401.88032,-401.879376,-401.917732,9
90824,OC1CC2C3C4C1C2N34,2.9342,72.35,-0.2378,0.0682,0.306,0.150859,27.187,-401.891943,-401.885401,-401.884457,-401.922792,9
90825,OC1CC2C3C4C2C1N34,2.1128,73.0,-0.2323,0.0682,0.3005,0.150325,27.468,-401.886891,-401.880294,-401.879349,-401.917728,9
90826,OC1CC2C3C4C3C1C24,1.2257,76.53,-0.2354,0.077,0.3124,0.162186,28.248,-385.844803,-385.838124,-385.83718,-385.875703,9
90827,OC1CC2C3C4C3N2C14,1.5923,72.79,-0.2212,0.066,0.2873,0.150488,27.448,-401.879159,-401.872563,-401.871619,-401.910017,9
90828,OC1CN2C3C4C3C2C14,0.9282,72.75,-0.2078,0.0682,0.276,0.15039,27.425,-401.878066,-401.871523,-401.870579,-401.908797,9
90829,CC1CC2C3C4CC13C24,0.2352,86.12,-0.2613,0.0928,0.3541,0.184863,29.833,-349.880485,-349.873452,-349.872508,-349.911479,9
90830,CC1CC2C3C4CC13N24,1.5797,82.5,-0.2266,0.0925,0.3191,0.173114,29.151,-365.920889,-365.91396,-365.913016,-365.951794,9
90831,CC1CC2C3C4OC13C24,2.0409,77.89,-0.228,0.0747,0.3027,0.160295,28.87,-385.785577,-385.778692,-385.777748,-385.816474,9
90832,CC1CC2C3N4CC13C24,2.0865,82.0,-0.2187,0.0797,0.2984,0.173038,29.18,-365.907263,-365.900308,-365.899364,-365.938236,9
90833,CC1CN2C3C4CC13C24,1.6209,82.05,-0.2141,0.0806,0.2947,0.173056,29.156,-365.908699,-365.901773,-365.900829,-365.939592,9
90834,CC1CN2C3C4NC13C24,1.521,78.18,-0.214,0.0578,0.2718,0.161414,28.591,-381.935891,-381.929054,-381.92811,-381.96674,9
90835,CC1CN2C3C4OC13C24,1.2882,74.04,-0.2259,0.0501,0.276,0.148245,28.251,-401.809072,-401.802275,-401.801331,-401.839897,9
90836,CC1OC2C3C4CC13C24,1.5143,78.82,-0.2368,0.0869,0.3237,0.160865,28.404,-385.800632,-385.793886,-385.792941,-385.831364,9
90837,CC1OC2C3C4OC13C24,0.874,70.83,-0.2352,0.0611,0.2963,0.136098,27.516,-421.702092,-421.695461,-421.694517,-421.732772,9
90838,CC1OC2C3N4CC13C24,1.6984,74.9,-0.2296,0.0735,0.3031,0.148852,27.812,-401.824488,-401.817794,-401.81685,-401.855225,9
90839,CN1CC2C3N4CC13C24,1.7308,78.8,-0.2111,0.0762,0.2873,0.161074,28.443,-381.934544,-381.927705,-381.926761,-381.965401,9
90840,OC1CC2C3C4CC13C24,1.3508,79.19,-0.2585,0.0769,0.3354,0.16131,28.59,-385.804118,-385.797341,-385.796397,-385.834932,9
90841,OC1CC2C3C4CC13N24,2.2428,75.12,-0.2387,0.0868,0.3255,0.149995,27.521,-401.846321,-401.839837,-401.838893,-401.876871,9
90842,OC1CC2C3C4OC13C24,3.0855,71.03,-0.2312,0.0638,0.295,0.136642,27.642,-421.707673,-421.701025,-421.700081,-421.738412,9
90843,OC1CC2C3N4CC13C24,2.8325,75.09,-0.221,0.0682,0.2892,0.149488,27.928,-401.830439,-401.823744,-401.8228,-401.861229,9
90844,OC1CN2C3C4CC13C24,1.5403,75.08,-0.2144,0.0682,0.2826,0.14944,27.936,-401.831927,-401.825244,-401.8243,-401.862653,9
90845,OC1CN2C3C4NC13C24,2.4391,71.29,-0.2151,0.0524,0.2676,0.137701,27.389,-417.85778,-417.851183,-417.850239,-417.888459,9
90846,OC1CN2C3C4OC13C24,1.0865,66.93,-0.2277,0.0396,0.2673,0.124745,26.903,-437.732415,-437.725927,-437.724983,-437.762993,9
90847,CC1CC2C3C=CC1C23,0.3395,85.08,-0.2196,0.0179,0.2375,0.185894,30.383,-349.964643,-349.957515,-349.956571,-349.99567,9
90848,CC1OC2C3C=CC1C23,1.2352,78.34,-0.2135,0.0142,0.2277,0.16159,28.911,-385.885374,-385.878492,-385.877548,-385.916223,9
90849,OC1CC2C3C1N=CN23,2.5513,69.79,-0.2383,-0.0072,0.2311,0.139133,27.186,-417.98964,-417.983015,-417.982071,-418.020364,9
90850,OC1CC2C3C=CC1C23,1.5264,77.78,-0.2209,0.019,0.2398,0.162325,29.202,-385.889495,-385.882574,-385.88163,-385.920387,9
90851,OC1CC2C3C=CC1N23,2.0274,74.22,-0.2128,0.008,0.2208,0.150656,28.309,-401.931489,-401.924674,-401.92373,-401.962338,9
90852,OC1CN2C3C=CC1C23,0.921,74.13,-0.2168,0.002,0.2188,0.15049,28.376,-401.924211,-401.917394,-401.91645,-401.955047,9
90853,CC1CC2C3C=CC2C13,0.3273,85.91,-0.2139,0.0176,0.2315,0.185448,30.263,-349.940335,-349.933218,-349.932274,-349.971381,9
90854,CC1OC2C3C=CC2C13,1.1501,79.29,-0.2208,0.0119,0.2327,0.161344,28.882,-385.865172,-385.858316,-385.857372,-385.895979,9
90855,OC1CC2C3C=CC2C13,1.4515,78.71,-0.2163,0.0147,0.231,0.161977,28.987,-385.864635,-385.857789,-385.856845,-385.895484,9
90856,OC1CN2C3C=CC2C13,1.4482,74.83,-0.2159,0.0042,0.2201,0.150038,28.33,-401.893311,-401.886564,-401.88562,-401.924071,9
90857,CC1CC2C3CC(=C1)C23,0.6986,88.78,-0.2198,-0.0009,0.2189,0.184327,31.454,-349.89741,-349.889883,-349.888939,-349.92884,9
90858,CC1CC2C3N2CC3=C1,1.5833,85.14,-0.2244,-0.0105,0.2139,0.172535,30.751,-365.929804,-365.922352,-365.921407,-365.961197,9
90859,CC1CC2C3OC(=N1)C23,3.5133,76.0,-0.2296,-0.0268,0.2028,0.148155,29.308,-401.86887,-401.861709,-401.860765,-401.900038,9
90860,CC1OC2C3CC(=C1)C23,0.831,81.64,-0.2255,-0.0153,0.2102,0.160112,30.046,-385.814753,-385.807486,-385.806542,-385.845973,9
90861,OC1CC2C3CC(=C1)C23,1.0003,81.22,-0.2231,-0.0071,0.216,0.160906,30.19,-385.820832,-385.813601,-385.812656,-385.852,9
90862,OC1CC2C3N2CC3=C1,1.6077,77.7,-0.2299,-0.0169,0.2131,0.149077,29.484,-401.852875,-401.845719,-401.844775,-401.884007,9
90863,OC1CN2C3CC(=C1)C23,1.3588,77.77,-0.2236,-0.016,0.2075,0.148777,29.482,-401.851854,-401.844723,-401.843779,-401.882934,9
90864,CC1CC2C3C(CN23)O1,1.0464,77.29,-0.2341,0.0823,0.3164,0.173478,30.109,-403.106673,-403.099313,-403.098368,-403.138175,9
90865,CC1CC2C3CC(C1)C23,0.2664,87.71,-0.246,0.0816,0.3276,0.209071,32.446,-351.147213,-351.139477,-351.138532,-351.178954,9
90866,CC1CC2C3CC(O1)C23,1.3678,81.1,-0.2358,0.0829,0.3187,0.184809,31.114,-387.072448,-387.064929,-387.063985,-387.104041,9
90867,CC1CC2C3OC(C1)C23,1.689,80.22,-0.2258,0.0806,0.3064,0.185276,30.77,-387.064202,-387.056785,-387.055841,-387.095609,9
90868,CC1CC2CC3C(O1)C23,1.3523,81.01,-0.2358,0.0861,0.3219,0.18493,30.944,-387.07106,-387.06359,-387.062646,-387.1026,9
90869,CC1CC2OC3C(O1)C23,1.6812,73.43,-0.2172,0.0717,0.2889,0.160793,29.526,-422.982236,-422.974991,-422.974047,-423.013603,9
90870,CC1CN2C3CC(O1)C23,0.429,77.88,-0.2342,0.0833,0.3175,0.172934,30.2,-403.108223,-403.100865,-403.099921,-403.139673,9
90871,CC1OC2C3CC(O1)C23,1.5129,74.01,-0.2456,0.0897,0.3353,0.160862,29.469,-423.001139,-422.993935,-422.992991,-423.032455,9
90872,OC1CC2C3C(CN23)C1,2.1687,76.97,-0.2263,0.0712,0.2974,0.17402,30.399,-403.108758,-403.10137,-403.100426,-403.140242,9
90873,OC1CC2C3CC(C1)C23,1.3815,80.71,-0.2441,0.0725,0.3166,0.18587,31.057,-387.071028,-387.063607,-387.062663,-387.102429,9
90874,OC1CC2C3CC(C1)N23,1.8461,76.97,-0.2204,0.0648,0.2852,0.174338,30.174,-403.113755,-403.10647,-403.105526,-403.145063,9
90875,OC1CC2C3OC(C1)C23,3.0985,72.99,-0.2409,0.071,0.3119,0.162452,28.774,-422.997825,-422.991055,-422.990111,-423.028579,9
90876,OC1CC2CC3C2N3C1,0.7278,77.52,-0.222,0.072,0.294,0.173817,30.295,-403.106614,-403.099311,-403.098367,-403.137923,9
90877,CC1CC2C3CC(C3)C12,0.1211,88.15,-0.2702,0.0841,0.3542,0.209492,31.602,-351.133973,-351.126564,-351.12562,-351.165329,9
90878,CC1CC2C3CC(O3)C12,1.6367,80.81,-0.2428,0.0818,0.3246,0.18515,30.275,-387.060456,-387.053235,-387.052291,-387.091701,9
90879,CC1OC2C3CC(C3)C12,1.653,81.11,-0.2402,0.0898,0.3299,0.185533,30.017,-387.062755,-387.05558,-387.054636,-387.093993,9
90880,CC1OC2C3CC(O3)C12,2.6479,73.81,-0.2423,0.0804,0.3227,0.161146,28.692,-422.984302,-422.977331,-422.976387,-423.015361,9
90881,OC1CC2C3CC(C3)C12,1.265,81.11,-0.2501,0.0713,0.3215,0.185949,30.321,-387.060553,-387.053432,-387.052488,-387.091662,9
90882,OC1CC2C3CC(O3)C12,2.8503,73.27,-0.2452,0.0721,0.3173,0.162261,28.368,-422.990135,-422.983473,-422.982529,-423.02089,9
90883,CC12CC3C(CC1O)C23,1.3334,80.77,-0.2468,0.0735,0.3203,0.183792,32.896,-387.075556,-387.067534,-387.06659,-387.107421,9
90884,CC12CC3C(CC1O)N23,1.908,77.04,-0.2303,0.0651,0.2953,0.172181,32.051,-403.122316,-403.114378,-403.113434,-403.154187,9
90885,CC12CC3C1N3CC2O,1.1264,77.13,-0.2283,0.0655,0.2939,0.172068,31.976,-403.112431,-403.104542,-403.103598,-403.14421,9
90886,CC12CN3C(CC1O)C23,2.4763,76.97,-0.2217,0.0669,0.2886,0.172177,32.0,-403.112595,-403.104709,-403.103765,-403.144367,9
90887,CC12OC3C(CC1O)C23,2.2897,73.18,-0.2337,0.0713,0.305,0.160012,31.026,-422.999623,-422.99205,-422.991106,-423.031199,9
90888,CC1CC2C3CC1(C)C23,0.2466,87.73,-0.2469,0.0833,0.3302,0.207364,34.061,-351.149904,-351.141715,-351.140771,-351.181804,9
90889,CC1CC2C3CC1(O)C23,1.1491,80.4,-0.2408,0.0679,0.3087,0.183563,33.049,-387.075859,-387.067833,-387.066889,-387.107679,9
90890,CC1CC2C3N2CC13C,1.917,83.84,-0.2199,0.0767,0.2967,0.195744,33.18,-367.187287,-367.179216,-367.178272,-367.219125,9
90891,CC1CC2C3N2CC13O,2.5411,76.6,-0.2188,0.0587,0.2774,0.171799,32.228,-403.112323,-403.104386,-403.103442,-403.144118,9
90892,CC1CC2C3OC1(C)C23,1.5815,80.44,-0.2216,0.0808,0.3024,0.183136,32.673,-387.072279,-387.064294,-387.063349,-387.104111,9
90893,CC1CN2C3CC1(C)C23,1.5584,84.07,-0.2308,0.0787,0.3095,0.195646,33.132,-367.188118,-367.180062,-367.179118,-367.219941,9
90894,CC1CN2C3CC1(O)C23,2.1708,76.79,-0.2327,0.0603,0.293,0.171821,32.12,-403.112844,-403.104954,-403.10401,-403.144582,9
90895,CC1OC2C3CC1(C)C23,1.519,80.72,-0.2236,0.0831,0.3067,0.18317,32.609,-387.071622,-387.063652,-387.062707,-387.103403,9
90896,CC1OC2C3CC1(O)C23,1.0485,73.52,-0.2291,0.0628,0.292,0.159351,31.578,-422.995506,-422.987721,-422.986777,-423.027164,9
90897,CC1OC2C3OC1(C)C23,2.0709,73.58,-0.2145,0.0741,0.2886,0.158717,31.254,-422.989433,-422.981678,-422.980734,-423.021095,9
90898,CN1CC2C3N2CC13C,1.4854,81.01,-0.2036,0.0779,0.2814,0.18395,32.258,-383.220669,-383.212783,-383.211839,-383.25232,9
90899,OC1CC2C3CC1(O)C23,2.052,73.35,-0.2396,0.0644,0.304,0.160472,31.531,-423.002202,-422.994571,-422.993627,-423.033699,9
90900,OC1CC2C3N2CC13O,3.3568,69.62,-0.2202,0.0562,0.2764,0.148728,30.672,-439.038455,-439.030944,-439.029999,-439.069886,9
90901,OC1CN2C3CC1(O)C23,2.062,69.76,-0.2307,0.0553,0.286,0.148637,30.655,-439.037769,-439.030254,-439.029309,-439.06921,9
90902,CC1CC2C3CC12C=C3,0.2638,87.78,-0.2145,0.0139,0.2284,0.183723,31.579,-349.851015,-349.843629,-349.842685,-349.882152,9
90903,CC1CC2C3OC12C=C3,1.993,79.9,-0.2267,-0.0062,0.2205,0.159033,30.666,-385.755931,-385.748605,-385.74766,-385.787093,9
90904,CC1CN2C3CC12C=C3,0.7609,84.52,-0.2105,0.0072,0.2177,0.171588,30.921,-365.897901,-365.890605,-365.889661,-365.928989,9
90905,CC1NC2C3OC12C=C3,1.6535,76.61,-0.2203,-0.0153,0.205,0.147291,30.252,-401.786671,-401.779368,-401.778424,-401.817847,9
90906,CC1OC2C3CC12C=C3,1.7652,80.3,-0.222,0.0076,0.2297,0.159428,30.297,-385.763142,-385.755909,-385.754965,-385.794227,9
90907,CC1OC2C3NC12C=C3,1.4201,76.55,-0.2206,-0.0076,0.213,0.147776,29.778,-401.792346,-401.785167,-401.784223,-401.823422,9
90908,CC1OC2C3OC12C=C3,0.5669,73.02,-0.2428,-0.0176,0.2252,0.134511,29.497,-421.664377,-421.657159,-421.656214,-421.695535,9
90909,OC1CC2C3CC12C=C3,1.2013,80.66,-0.2154,0.0107,0.2261,0.160117,30.348,-385.774032,-385.766906,-385.765962,-385.804971,9
90910,OC1CC2C3OC12C=C3,3.2511,72.84,-0.2286,-0.0096,0.219,0.135271,29.478,-421.676535,-421.669449,-421.668505,-421.707503,9
90911,OC1CN2C3CC12C=C3,1.7879,76.95,-0.2223,-0.0011,0.2211,0.148502,29.279,-401.822894,-401.816045,-401.815101,-401.853643,9
90912,CC1CC2C3CC12CC3,0.1683,90.1,-0.2279,0.087,0.3149,0.208393,32.625,-351.077751,-351.070103,-351.069159,-351.109187,9
90913,CC1CC2C3CC12CO3,1.8039,82.64,-0.2288,0.0701,0.299,0.184231,31.17,-386.995485,-386.98807,-386.987126,-387.026791,9
90914,CC1CC2C3CC12OC3,1.4122,83.13,-0.2199,0.0838,0.3037,0.184027,31.265,-387.004172,-386.996758,-386.995814,-387.035427,9
90915,CC1CC2C3CCC12O3,1.8827,82.77,-0.2303,0.0629,0.2932,0.183796,31.734,-386.989944,-386.982335,-386.98139,-387.021454,9
90916,CC1OC2C3CC12CC3,1.7497,82.68,-0.2392,0.0619,0.3011,0.18422,31.315,-386.990859,-386.983368,-386.982423,-387.022235,9
90917,CC1OC2C3CC12CO3,2.5353,75.34,-0.2334,0.0467,0.2801,0.159954,29.853,-422.907911,-422.900663,-422.899719,-422.939133,9
90918,CC1OC2C3CC12OC3,2.2643,75.99,-0.2286,0.0555,0.2841,0.159676,29.927,-422.913073,-422.905824,-422.90488,-422.944269,9
90919,CC1OC2C3CCC12O3,0.8023,75.89,-0.244,0.0322,0.2763,0.159227,30.572,-422.896764,-422.889259,-422.888314,-422.92825,9
90920,OC1CC2C3CC12CC3,1.4656,82.67,-0.236,0.0651,0.3011,0.184784,31.432,-387.000969,-386.993563,-386.992619,-387.032262,9
90921,OC1CC2C3CC12CO3,2.0409,75.72,-0.2298,0.066,0.2958,0.160592,29.94,-422.918022,-422.910861,-422.909916,-422.949148,9
90922,OC1CC2C3CC12OC3,2.6261,75.76,-0.228,0.0608,0.2887,0.160332,30.094,-422.926215,-422.919042,-422.918097,-422.957322,9
90923,OC1CC2C3CCC12O3,2.4252,75.69,-0.2341,0.0566,0.2906,0.16002,30.631,-422.915837,-422.908384,-422.90744,-422.947307,9
90924,OC1CN2C3CC12CC3,1.8448,79.57,-0.2185,0.076,0.2946,0.173049,30.392,-403.051554,-403.044428,-403.043483,-403.082613,9
90925,CC12C3CC(O)C1CN23,0.6992,77.18,-0.227,0.0644,0.2914,0.172301,31.936,-403.116731,-403.108771,-403.107827,-403.148741,9
90926,CC12C3CC(O)C1OC23,2.5401,73.39,-0.229,0.0573,0.2863,0.15978,31.341,-422.993453,-422.98554,-422.984596,-423.02554,9
90927,CC12C3CC1C(O)CC23,1.7307,80.95,-0.2439,0.0704,0.3143,0.18396,32.784,-387.077669,-387.069549,-387.068605,-387.109807,9
90928,CC12C3CC1C(O)CN23,1.4184,77.48,-0.2382,0.0641,0.3023,0.172045,31.994,-403.118011,-403.110009,-403.109064,-403.150091,9
90929,CC1CC2C3CC1C23C,0.374,88.55,-0.2379,0.0862,0.3241,0.207527,33.984,-351.15147,-351.143127,-351.142183,-351.183704,9
90930,CC1CC2C3CC1C23O,1.3566,80.87,-0.2355,0.0744,0.31,0.183874,32.876,-387.071901,-387.063874,-387.06293,-387.103802,9
90931,CC1CC2C3OC1C23C,1.7956,81.23,-0.2205,0.0822,0.3027,0.183336,32.529,-387.069866,-387.06171,-387.060766,-387.102081,9
90932,CC1CC2C3OC1C23O,0.856,73.77,-0.2221,0.0684,0.2905,0.159854,31.239,-422.990015,-422.982291,-422.981347,-423.021768,9
90933,CC1OC2C3CC1C23C,1.5917,81.67,-0.221,0.0912,0.3122,0.183342,32.535,-387.072982,-387.064873,-387.063929,-387.105064,9
90934,CC1OC2C3CC1C23O,1.0712,74.07,-0.2205,0.0694,0.2899,0.159599,31.457,-422.992896,-422.985082,-422.984138,-423.024672,9
90935,CC1OC2C3NC1C23O,1.7069,70.83,-0.2177,0.067,0.2848,0.148123,30.766,-439.02372,-439.016042,-439.015098,-439.055405,9
90936,CC1OC2C3OC1C23C,2.2109,74.47,-0.2143,0.07,0.2843,0.158957,31.086,-422.986452,-422.978554,-422.97761,-423.018457,9
90937,CC1OC2C3OC1C23O,2.0612,67.05,-0.2189,0.0598,0.2786,0.135299,29.948,-458.905461,-458.897908,-458.896964,-458.937081,9
90938,CN1CC2N3CC1C23C,1.3469,81.97,-0.2021,0.0845,0.2866,0.183968,32.285,-383.224058,-383.215969,-383.215025,-383.256093,9
90939,OC1CC2C3CC1C23O,2.3936,73.79,-0.2375,0.0719,0.3094,0.160427,31.62,-422.996077,-422.988296,-422.987352,-423.027837,9
90940,OC1CC2C3OC1C23O,2.1318,66.29,-0.234,0.0564,0.2904,0.136775,29.61,-458.915279,-458.907987,-458.907042,-458.946749,9
90941,CC1CC2C3CC1CC23,0.0517,87.1,-0.2532,0.0799,0.3331,0.210508,31.463,-351.182188,-351.174795,-351.17385,-351.213572,9
90942,CC1CC2C3CC1OC23,1.3646,79.78,-0.2207,0.0811,0.3017,0.186296,30.048,-387.102388,-387.095192,-387.094247,-387.133752,9
90943,CC1CC2C3OC1OC23,1.497,72.38,-0.2234,0.0832,0.3066,0.161953,28.653,-423.023843,-423.016843,-423.015899,-423.055135,9
90944,CC1NC2C3OC1OC23,1.4641,69.2,-0.2024,0.0699,0.2723,0.150286,28.28,-439.058781,-439.05187,-439.050926,-439.089923,9
90945,CC1OC2C3CC1CC23,1.3277,80.35,-0.2176,0.0807,0.2983,0.186088,30.134,-387.101945,-387.094757,-387.093812,-387.133228,9
90946,CC1OC2C3CC1OC23,1.2299,73.09,-0.2177,0.0782,0.2959,0.161704,28.791,-423.01911,-423.012123,-423.011178,-423.05026,9
90947,CC1OC2C3OC1OC23,0.5019,65.82,-0.2275,0.0687,0.2963,0.137479,27.301,-458.936896,-458.930152,-458.929208,-458.967895,9
90948,OC1CC2C3CC1CC23,1.6272,79.65,-0.2521,0.0699,0.3221,0.186718,30.441,-387.108562,-387.101315,-387.100371,-387.139952,9
90949,OC1CC2C3CC1CN23,0.6633,76.1,-0.226,0.0654,0.2914,0.174933,29.596,-403.146793,-403.139681,-403.138737,-403.178037,9
90950,OC1CC2C3CC1OC23,2.3345,72.35,-0.2308,0.0796,0.3105,0.163166,28.421,-423.030708,-423.024011,-423.023067,-423.061506,9
90951,OC1CC2C3OC1OC23,2.255,65.03,-0.2316,0.0787,0.3104,0.138835,27.049,-458.950157,-458.943633,-458.942689,-458.980961,9
90952,OC1CN2C3CC1CC23,1.5089,76.29,-0.22,0.0664,0.2864,0.174777,29.643,-403.144366,-403.137249,-403.136305,-403.175595,9
90953,CC12CC3C1C(O)CN23,1.392,78.67,-0.2228,0.0712,0.294,0.172018,31.719,-403.094605,-403.086794,-403.08585,-403.126345,9
90954,CC12CC3C1CC(O)C23,1.2982,82.33,-0.259,0.0773,0.3363,0.183961,32.307,-387.061928,-387.054024,-387.05308,-387.093779,9
90955,CC12CN3C1CC(O)C23,1.5855,78.48,-0.2243,0.0668,0.2911,0.172134,31.687,-403.090886,-403.082999,-403.082055,-403.122834,9
90956,CC12OC3C1CC(O)C23,2.8904,74.5,-0.2237,0.0688,0.2924,0.159296,31.329,-422.974959,-422.967138,-422.966194,-423.006899,9
90957,CC1CC2C3CC2(C)C13,0.1666,89.39,-0.274,0.0879,0.3619,0.207305,33.658,-351.136176,-351.127939,-351.126995,-351.168329,9
90958,CC1CC2C3CC2(O)C13,1.2688,81.94,-0.2547,0.079,0.3337,0.184009,32.331,-387.065322,-387.057448,-387.056504,-387.097128,9
90959,CC1CC2C3OC2(C)C13,2.0182,81.45,-0.2213,0.0783,0.2996,0.182688,32.672,-387.050091,-387.041937,-387.040993,-387.082327,9
90960,CC1CC2N3CC2(O)C13,1.5948,78.47,-0.2394,0.0713,0.3107,0.172343,31.593,-403.097817,-403.090011,-403.089066,-403.129635,9
90961,CC1OC2C3CC2(C)C13,1.385,82.22,-0.2306,0.0933,0.3239,0.183205,32.267,-387.061195,-387.053198,-387.052253,-387.093172,9
90962,CC1OC2C3CC2(O)C13,1.4172,74.75,-0.2273,0.0756,0.3029,0.159794,31.001,-422.989031,-422.981366,-422.980422,-423.020665,9
90963,CC1OC2C3OC2(C)C13,1.5561,74.5,-0.2306,0.0773,0.3079,0.158505,31.257,-422.972651,-422.964761,-422.963817,-423.004653,9
90964,CN1CC2C3OC2(C)C13,1.7785,78.87,-0.207,0.0787,0.2857,0.170837,31.84,-403.082434,-403.074373,-403.073429,-403.114666,9
90965,OC1CC2C3CC2(O)C13,2.8723,74.37,-0.2478,0.0664,0.3142,0.160982,30.69,-422.991737,-422.984336,-422.983392,-423.023141,9
90966,OC1CC2N3CC2(O)C13,2.9339,71.01,-0.2481,0.0579,0.306,0.149179,30.019,-439.022543,-439.015184,-439.01424,-439.053994,9
90967,CC1CC23CC(C2)C3O1,1.3715,82.78,-0.2479,0.0893,0.3372,0.184482,30.878,-387.0289,-387.021449,-387.020505,-387.060664,9
90968,CC1CC23CC(O2)C3O1,2.1136,75.63,-0.2369,0.0764,0.3133,0.159606,29.968,-422.94574,-422.938414,-422.93747,-422.977232,9
90969,CC1CC2C3CC2(C1)O3,2.1735,82.08,-0.2298,0.0717,0.3014,0.183735,31.576,-387.011353,-387.00368,-387.002736,-387.043624,9
90970,CC1CC2C3CC2(C3)C1,0.3365,89.92,-0.2603,0.0866,0.3469,0.208629,32.359,-351.104314,-351.09659,-351.095646,-351.136609,9
90971,CC1CC2C3CC2(C3)O1,1.3194,82.74,-0.2397,0.0921,0.3317,0.184405,31.035,-387.02818,-387.020746,-387.019802,-387.059932,9
90972,CC1CC2N3CC2(C3)O1,1.4497,79.21,-0.2349,0.0661,0.301,0.17259,30.416,-403.04975,-403.042365,-403.041421,-403.081517,9
90973,CC1OC2C3CC2(C3)O1,0.597,75.47,-0.2477,0.0792,0.3269,0.160038,29.664,-422.951133,-422.943886,-422.942942,-422.982712,9
90974,OC1CC2C3CC2(C1)O3,2.9403,74.84,-0.2309,0.0647,0.2956,0.160254,30.258,-422.935236,-422.9279,-422.926955,-422.966973,9
90975,OC1CC2C3CC2(C3)C1,1.362,82.5,-0.254,0.0783,0.3323,0.185156,31.078,-387.028799,-387.021425,-387.02048,-387.060364,9
90976,CC12C3CC1C3CC2O,1.3175,82.12,-0.2592,0.0784,0.3376,0.183939,32.297,-387.058341,-387.050465,-387.049521,-387.090185,9
90977,CC12C3OC1C3CC2O,2.9503,74.39,-0.2287,0.0685,0.2973,0.159393,31.205,-422.970057,-422.962312,-422.961368,-423.001867,9
90978,CC1CC2C3CC2C13C,0.1847,89.01,-0.2756,0.0909,0.3665,0.207459,33.511,-351.132722,-351.124617,-351.123673,-351.164725,9
90979,CC1CC2C3CC2C13O,1.4059,81.63,-0.2525,0.0735,0.326,0.183882,32.359,-387.061462,-387.053599,-387.052655,-387.093224,9
90980,CC1CC2C3OC2C13C,2.0583,81.16,-0.2268,0.0781,0.3049,0.182968,32.408,-387.045301,-387.037342,-387.036398,-387.077246,9
90981,CC1CC2C3OC2C13O,3.1436,73.88,-0.2233,0.0674,0.2908,0.159147,31.365,-422.967567,-422.959758,-422.958813,-422.999432,9
90982,CC1CN2C3CC2C13O,2.0396,78.13,-0.2265,0.0657,0.2922,0.171978,31.709,-403.092592,-403.084804,-403.08386,-403.124303,9
90983,CC1OC2C3CC2C13C,1.4644,81.66,-0.2332,0.087,0.3202,0.183316,32.165,-387.05907,-387.051206,-387.050262,-387.090826,9
90984,CC1OC2C3CC2C13O,1.3291,74.4,-0.2381,0.0635,0.3015,0.159695,31.012,-422.984625,-422.976986,-422.976042,-423.016194,9
90985,CC1OC2C3NC2C13C,2.3284,77.88,-0.2309,0.0733,0.3042,0.171797,31.484,-403.090692,-403.082929,-403.081985,-403.122411,9
90986,CC1OC2C3NC2C13O,2.4127,70.55,-0.2292,0.0534,0.2827,0.148321,30.267,-439.015315,-439.007791,-439.006847,-439.046844,9
90987,CC1OC2C3OC2C13C,1.6593,73.99,-0.2355,0.0734,0.3089,0.158694,31.062,-422.96844,-422.960703,-422.959758,-423.000175,9
90988,CC1OC2C3OC2C13O,0.4003,66.76,-0.2438,0.0569,0.3007,0.135372,29.576,-458.894284,-458.886938,-458.885994,-458.9257,9
90989,OC1CC2C3CC2C13O,2.2295,74.68,-0.248,0.066,0.3141,0.160713,30.867,-422.988139,-422.980675,-422.979731,-423.019562,9
90990,OC1CC2C3NC2C13O,3.2071,70.7,-0.2225,0.0602,0.2827,0.149336,30.172,-439.02054,-439.013151,-439.012207,-439.051976,9
90991,OC1CC2C3OC2C13O,4.192,67.02,-0.225,0.0565,0.2814,0.136022,29.823,-458.893723,-458.886359,-458.885415,-458.925188,9
90992,OC1CN2C3CC2C13O,2.3899,71.24,-0.2256,0.0589,0.2845,0.148774,30.211,-439.018857,-439.011469,-439.010524,-439.050234,9
90993,CC1CC2C3CC1C2O3,1.8383,79.92,-0.2353,0.085,0.3203,0.186081,29.723,-387.084689,-387.077698,-387.076754,-387.115656,9
90994,CC1CC2C3CC2C1C3,0.092,87.73,-0.2757,0.0895,0.3652,0.210377,30.921,-351.165089,-351.157942,-351.156998,-351.196126,9
90995,CC1CC2C3CC2C1O3,1.4994,80.66,-0.231,0.0909,0.3219,0.185862,29.753,-387.08771,-387.080672,-387.079728,-387.118777,9
90996,CC1OC2C3CC1C2O3,1.3783,73.09,-0.2426,0.0809,0.3235,0.161854,28.313,-423.009398,-423.002641,-423.001697,-423.040203,9
90997,CC1OC2C3CC2C1C3,1.36,80.65,-0.2326,0.0951,0.3277,0.1862,29.577,-387.092112,-387.085165,-387.08422,-387.123019,9
90998,CC1OC2C3CC2C1O3,1.8003,73.67,-0.2263,0.0921,0.3184,0.161735,28.328,-423.011342,-423.004563,-423.003619,-423.042184,9
90999,OC1CC2C3CC1C2O3,2.5872,72.85,-0.2388,0.0715,0.3103,0.162561,28.49,-423.009433,-423.002686,-423.001742,-423.040252,9
91000,OC1CC2C3CC2C1C3,1.3496,80.67,-0.2586,0.0817,0.3402,0.186744,29.721,-387.09153,-387.084641,-387.083697,-387.122359,9
91001,OC1CC2C3CC2C1O3,1.7825,73.57,-0.2371,0.0745,0.3117,0.162268,28.55,-423.012946,-423.006156,-423.005211,-423.043822,9
91002,CC1CC2C3CC2C3C1,0.1907,89.5,-0.279,0.0866,0.3656,0.209147,31.792,-351.131634,-351.124075,-351.12313,-351.1632,9
91003,CC1CC2C3CC2C3O1,1.2141,82.48,-0.2357,0.0932,0.3289,0.185102,30.389,-387.057356,-387.050058,-387.049113,-387.088735,9
91004,CC1CC2C3OC2C3C1,2.2203,81.41,-0.2282,0.0698,0.298,0.18462,30.77,-387.043036,-387.035587,-387.034643,-387.074592,9
91005,CC1CC2C3OC2C3O1,2.2165,74.58,-0.2339,0.0691,0.303,0.160475,29.347,-422.967199,-422.960011,-422.959067,-422.998573,9
91006,CC1CN2C3CC2C3O1,0.3775,79.31,-0.211,0.0914,0.3024,0.172796,29.94,-403.08338,-403.076121,-403.075177,-403.114735,9
91007,CC1OC2C3CC2C3O1,1.2049,75.04,-0.2462,0.1016,0.3478,0.161046,28.935,-422.98712,-422.9801,-422.979156,-423.018246,9
91008,CC1OC2C3NC2C3O1,1.2251,71.41,-0.2416,0.077,0.3186,0.149568,28.212,-439.019235,-439.012314,-439.01137,-439.050332,9
91009,CC1OC2C3OC2C3O1,1.2389,67.33,-0.2428,0.0633,0.3061,0.136406,27.84,-458.894878,-458.887978,-458.887034,-458.925988,9
91010,OC1CC2C3CC2C3C1,1.3258,82.16,-0.2569,0.0796,0.3364,0.185759,30.557,-387.055893,-387.048613,-387.047669,-387.087226,9
91011,OC1CC2C3OC2C3C1,2.0081,74.21,-0.2324,0.0665,0.2989,0.16118,29.53,-422.96696,-422.959795,-422.958851,-422.998279,9
91012,CC12CC1C1CC(O)C21,1.187,81.95,-0.2236,0.0678,0.2914,0.182779,33.578,-387.036111,-387.027819,-387.026875,-387.068353,9
91013,CC12CC1N1CC(O)C21,1.3931,78.59,-0.2123,0.0562,0.2685,0.171154,32.615,-403.072221,-403.06406,-403.063116,-403.10439,9
91014,CC12CN1C1CC(O)C21,2.3914,78.05,-0.2146,0.061,0.2756,0.171009,32.853,-403.075813,-403.067622,-403.066678,-403.107981,9
91015,CC12NC1C1CC(O)C21,3.2813,78.12,-0.223,0.0674,0.2903,0.172086,31.98,-403.08603,-403.078238,-403.077293,-403.117811,9
91016,CC12OC1C1CC(O)C21,2.8004,74.11,-0.2419,0.0688,0.3107,0.159058,31.561,-422.9716,-422.963792,-422.962848,-423.003453,9
91017,CC1CC2C3CC3(C)C12,0.2184,89.33,-0.242,0.0865,0.3285,0.206621,34.631,-351.122823,-351.114233,-351.113289,-351.155563,9
91018,CC1CC2C3CC3(O)C12,1.1831,82.07,-0.2427,0.0765,0.3192,0.182796,33.559,-387.048891,-387.040525,-387.039581,-387.081395,9
91019,CC1CC2C3OC3(C)C12,1.9654,81.53,-0.2425,0.0814,0.3239,0.182223,33.312,-387.049708,-387.041281,-387.040337,-387.082403,9
91020,CC1CN2C3CC3(O)C12,1.3995,78.58,-0.2079,0.0675,0.2754,0.171018,32.786,-403.078394,-403.070124,-403.06918,-403.110836,9
91021,CC1OC2C3CC3(C)C12,1.6891,82.07,-0.2362,0.0816,0.3178,0.18263,33.068,-387.050161,-387.041837,-387.040893,-387.082656,9
91022,CC1OC2C3CC3(O)C12,2.6955,74.84,-0.236,0.0702,0.3061,0.158794,31.988,-422.975267,-422.967174,-422.96623,-423.007521,9
91023,CC1OC2C3NC3(C)C12,1.6501,78.27,-0.2437,0.0762,0.3199,0.171256,32.216,-403.094013,-403.08582,-403.084876,-403.12644,9
91024,CC1OC2C3OC3(C)C12,1.8172,74.24,-0.2462,0.0773,0.3235,0.158239,31.731,-422.974775,-422.966624,-422.96568,-423.007197,9
91025,OC1CC2C3CC3(O)C12,3.0148,74.73,-0.2203,0.0596,0.2799,0.159964,31.661,-422.980596,-422.972831,-422.971887,-423.012458,9
91026,OC1CN2C3CC3(O)C12,3.0954,71.2,-0.2018,0.0457,0.2475,0.147974,31.006,-439.007656,-438.999942,-438.998998,-439.039511,9
91027,CC12C(O)CC1C1CN21,2.7233,78.02,-0.2175,0.0578,0.2753,0.170863,33.017,-403.074305,-403.066128,-403.065184,-403.106259,9
91028,CC12C3CC3C1CC2O,1.202,81.45,-0.2274,0.0709,0.2983,0.182531,33.799,-387.035835,-387.027542,-387.026598,-387.067892,9
91029,CC12C3CC3N1CC2O,1.3596,78.09,-0.2137,0.0605,0.2742,0.170962,32.843,-403.074333,-403.066236,-403.065292,-403.106206,9
91030,CC12C3CN3C1CC2O,2.5158,77.66,-0.2165,0.0635,0.28,0.170865,32.977,-403.073168,-403.064987,-403.064043,-403.105165,9
91031,CC12C3NC3C1CC2O,3.1734,77.71,-0.2251,0.0681,0.2932,0.171872,32.203,-403.083585,-403.075765,-403.074821,-403.115245,9
91032,CC12C3OC3C1CC2O,2.764,73.65,-0.2423,0.0686,0.3109,0.158915,31.7,-422.966737,-422.958919,-422.957975,-422.998457,9
91033,CC1CC2C3CC3C12C,0.2433,88.34,-0.2277,0.0843,0.312,0.206178,35.017,-351.109563,-351.101009,-351.100065,-351.141849,9
91034,CC1CC2C3CC3C12O,1.1573,81.03,-0.2194,0.0756,0.295,0.182533,33.851,-387.036012,-387.027743,-387.026799,-387.068071,9
91035,CC1CC2C3NC3C12C,1.6334,85.21,-0.2195,0.0783,0.2979,0.194665,34.213,-367.151795,-367.143378,-367.142434,-367.183993,9
91036,CC1CC2C3NC3C12O,1.6373,77.84,-0.223,0.0683,0.2912,0.170853,33.21,-403.076803,-403.068568,-403.067623,-403.108894,9
91037,CC1CC2C3OC3C12C,1.7327,81.09,-0.248,0.0759,0.324,0.181821,33.519,-387.037354,-387.02898,-387.028036,-387.069596,9
91038,CC1CC2C3OC3C12O,0.9856,73.77,-0.245,0.0668,0.3118,0.158084,32.451,-422.961651,-422.953498,-422.952554,-422.993732,9
91039,CC1CC2N3CC3C12C,1.7173,84.57,-0.2175,0.0763,0.2938,0.194577,34.163,-367.147263,-367.138815,-367.13787,-367.179515,9
91040,CC1CC2N3CC3C12O,2.5645,77.36,-0.2202,0.0639,0.2841,0.170752,33.142,-403.071679,-403.063428,-403.062483,-403.103792,9
91041,CC1OC2C3CC3C12C,1.7788,81.29,-0.2394,0.0708,0.3102,0.182308,33.373,-387.037959,-387.02966,-387.028716,-387.070111,9
91042,CC1OC2C3CC3C12O,0.7648,74.19,-0.232,0.0612,0.2933,0.158642,32.152,-422.962777,-422.954799,-422.953854,-422.994651,9
91043,CC1OC2C3CN3C12C,0.6603,77.91,-0.227,0.057,0.284,0.170445,32.665,-403.074835,-403.066618,-403.065674,-403.106956,9
91044,CC1OC2C3NC3C12C,2.9825,78.23,-0.2268,0.067,0.2937,0.17053,32.681,-403.074064,-403.065864,-403.06492,-403.106152,9
91045,CC1OC2C3NC3C12O,1.7842,71.05,-0.2287,0.057,0.2857,0.146839,31.483,-438.998612,-438.990727,-438.989783,-439.030415,9
91046,CC1OC2C3OC3C12C,2.8196,74.11,-0.2441,0.0557,0.2999,0.157752,31.934,-422.958931,-422.9508,-422.949856,-422.991025,9
91047,CC1OC2C3OC3C12O,2.1322,67.0,-0.245,0.0505,0.2955,0.134106,30.701,-458.882592,-458.874799,-458.873855,-458.914363,9
91048,OC1CC2C3CC3C12O,2.4466,74.14,-0.2215,0.0642,0.2857,0.158844,32.638,-422.960721,-422.952715,-422.95177,-422.992547,9
91049,OC1CC2C3NC3C12O,2.6059,70.24,-0.224,0.0589,0.2829,0.148129,31.158,-439.007713,-439.000122,-438.999178,-439.039185,9
91050,OC1CC2C3OC3C12O,1.6172,66.23,-0.2376,0.0619,0.2995,0.135218,30.594,-458.890316,-458.882748,-458.881803,-458.921835,9
91051,OC1CC2N3CC3C12O,3.5096,70.47,-0.2152,0.0563,0.2715,0.147106,31.843,-438.996994,-438.989087,-438.988142,-439.028767,9
91052,CC1CC2C3CC3C2=C1,0.4231,89.41,-0.2198,0.02,0.2398,0.184172,31.676,-349.916124,-349.908421,-349.907477,-349.947997,9
91053,CC1CC2C3CN3C2=N1,3.1711,80.01,-0.2349,0.0002,0.2351,0.160953,29.945,-382.015347,-382.007888,-382.006944,-382.04705,9
91054,CC1CC2C3NC3C2=C1,1.4464,86.06,-0.2227,0.0128,0.2355,0.172559,30.969,-365.950537,-365.942921,-365.941976,-365.982399,9
91055,CC1CC2C3OC3C2=C1,1.5194,81.69,-0.2355,0.0029,0.2384,0.159865,30.186,-385.833778,-385.826262,-385.825318,-385.865603,9
91056,CC1OC2C3CC3C2=C1,1.3633,82.0,-0.2273,0.0043,0.2316,0.159923,30.207,-385.836879,-385.829349,-385.828405,-385.868733,9
91057,CC1OC2C3NC3C2=C1,2.0634,78.72,-0.2263,-0.0022,0.2242,0.148201,29.497,-401.868495,-401.86105,-401.860106,-401.900428,9
91058,CC1OC2C3OC3C2=C1,1.8905,74.47,-0.238,-0.0117,0.2263,0.135486,28.723,-421.750803,-421.743455,-421.74251,-421.782703,9
91059,OC1CC2C3CC3C2=C1,2.1482,81.85,-0.2294,0.0092,0.2386,0.160861,30.338,-385.841201,-385.833828,-385.832884,-385.872832,9
91060,OC1CC2C3NC3C2=C1,2.9332,78.43,-0.2306,0.0029,0.2335,0.149317,29.568,-401.876024,-401.868764,-401.86782,-401.907641,9
91061,OC1CC2C3OC3C2=C1,1.8212,74.18,-0.245,-0.0069,0.2381,0.136602,28.789,-421.758889,-421.751729,-421.750785,-421.79045,9
91062,OC1CC2N3CC3C2=C1,2.12,77.97,-0.2323,0.0025,0.2348,0.14865,29.841,-401.872391,-401.864948,-401.864004,-401.904162,9
91063,CC1CC2C(O1)C1CN21,1.0295,77.25,-0.2345,0.0722,0.3067,0.172866,30.387,-403.106089,-403.098505,-403.097561,-403.138119,9
91064,CC1CC2C3CC3C2C1,0.3057,87.86,-0.2397,0.0784,0.3181,0.208593,32.713,-351.142317,-351.134493,-351.133549,-351.174278,9
91065,CC1CC2C3CC3C2O1,1.351,81.03,-0.2382,0.0812,0.3194,0.184548,31.144,-387.071022,-387.063402,-387.062458,-387.102943,9
91066,CC1CC2C3NC3C2O1,2.2095,77.84,-0.2261,0.0762,0.3023,0.172919,30.405,-403.107805,-403.100254,-403.09931,-403.139947,9
91067,CC1CC2C3OC3C2C1,1.7426,80.84,-0.2488,0.0838,0.3326,0.184256,31.232,-387.068089,-387.060414,-387.05947,-387.100068,9
91068,CC1CC2C3OC3C2O1,2.1958,73.49,-0.236,0.0749,0.3109,0.160248,29.633,-422.991272,-422.983786,-422.982842,-423.023378,9
91069,CC1OC2C3CC3C2O1,1.068,74.02,-0.2537,0.0843,0.338,0.160342,29.655,-423.001879,-422.994442,-422.993498,-423.033734,9
91070,CC1OC2C3NC3C2O1,2.4959,70.85,-0.2329,0.0734,0.3063,0.148571,28.959,-439.034966,-439.027583,-439.026639,-439.067179,9
91071,CC1OC2C3OC3C2O1,2.1479,66.87,-0.2429,0.0625,0.3055,0.135836,28.178,-458.918216,-458.910947,-458.910003,-458.950201,9
91072,OC1CC2C3CC3C2C1,1.4596,80.34,-0.2367,0.0695,0.3062,0.18529,31.347,-387.065671,-387.058095,-387.057151,-387.097466,9
91073,OC1CC2C3CN3C2C1,2.1347,76.61,-0.2213,0.0628,0.2842,0.173615,30.523,-403.104006,-403.096572,-403.095628,-403.135631,9
91074,OC1CC2C3NC3C2C1,3.7391,77.11,-0.2288,0.0638,0.2926,0.174434,29.656,-403.114927,-403.107907,-403.106963,-403.14605,9
91075,OC1CC2C3OC3C2C1,2.7634,73.69,-0.251,0.072,0.3231,0.160739,30.028,-422.991482,-422.984066,-422.983121,-423.023241,9
91076,CC1CC2C3CC3C=C12,0.4244,88.41,-0.2164,0.021,0.2374,0.184411,31.603,-349.928917,-349.921243,-349.920299,-349.960717,9
91077,CC1CC2C3NC3C=C12,1.012,84.96,-0.2228,0.0147,0.2376,0.173125,30.71,-365.968713,-365.961185,-365.960241,-366.000436,9
91078,CC1CC2C3OC3C=C12,1.6332,80.82,-0.2351,0.0014,0.2366,0.160355,29.962,-385.853039,-385.845595,-385.844651,-385.884745,9
91079,CC1OC2C3CC3C=C12,1.3123,80.92,-0.2304,0.0023,0.2326,0.160464,30.05,-385.846406,-385.838945,-385.838001,-385.878089,9
91080,CC1OC2C3NC3C=C12,2.0875,77.48,-0.2346,-0.0038,0.2308,0.148975,29.205,-401.881985,-401.874658,-401.873714,-401.913631,9
91081,CC1OC2C3OC3C=C12,2.2697,73.42,-0.2485,-0.0177,0.2308,0.136188,28.45,-421.764696,-421.757447,-421.756503,-421.796351,9
91082,OC1CC2C3CC3C=C12,1.4599,81.61,-0.2179,0.0155,0.2334,0.16083,30.402,-385.851726,-385.844288,-385.843344,-385.883367,9
91083,OC1CC2C3NC3C=C12,2.4302,77.39,-0.2305,0.0037,0.2342,0.149953,29.203,-401.89444,-401.887332,-401.886388,-401.925803,9
91084,OC1CC2C3OC3C=C12,1.3713,73.37,-0.2425,-0.0094,0.2331,0.137171,28.458,-421.778354,-421.771333,-421.770389,-421.809678,9
91085,OC1CC2N3CC3C=C12,1.9213,78.0,-0.2243,0.0045,0.2288,0.148959,29.561,-401.88548,-401.87818,-401.877235,-401.917008,9
91086,OC1CN2C3CC3N=C12,2.5032,72.17,-0.2227,0.0054,0.2281,0.13784,28.542,-417.961433,-417.954224,-417.95328,-417.99301,9
91087,CC1CC2C3CC3CC12,0.2752,87.25,-0.2544,0.071,0.3254,0.208686,32.739,-351.145469,-351.137597,-351.136653,-351.177489,9
91088,CC1CC2C3CC3OC12,1.3717,80.56,-0.229,0.0744,0.3034,0.184215,31.364,-387.068517,-387.060765,-387.059821,-387.100815,9
91089,CC1CC2C3OC3CC12,1.7695,80.29,-0.2556,0.0782,0.3338,0.184735,31.0,-387.078023,-387.070468,-387.069523,-387.109701,9
91090,CC1OC2C3CC3CC12,1.7062,80.46,-0.2417,0.0741,0.3158,0.18494,31.023,-387.076181,-387.068603,-387.067659,-387.107986,9
91091,CC1OC2C3CC3OC12,1.1249,73.75,-0.2388,0.0746,0.3135,0.160398,29.673,-422.997518,-422.990121,-422.989177,-423.029224,9
91092,CC1OC2C3CN3CC12,1.4808,77.06,-0.2285,0.0682,0.2967,0.173032,30.177,-403.110956,-403.103452,-403.102508,-403.14284,9
91093,CC1OC2C3NC3CC12,2.6592,77.23,-0.2336,0.0668,0.3004,0.173457,30.206,-403.11742,-403.110015,-403.109071,-403.148957,9
91094,CC1OC2C3OC3CC12,2.8969,73.32,-0.2425,0.0664,0.3089,0.160689,29.421,-423.002359,-422.99504,-422.994096,-423.033862,9
91095,OC1CC2C1CC1CN21,1.5751,77.28,-0.223,0.0694,0.2925,0.173058,30.771,-403.111343,-403.103846,-403.102901,-403.142966,9
91096,OC1CC2C3CC3CC12,1.3344,80.38,-0.252,0.066,0.318,0.185422,31.327,-387.073955,-387.066443,-387.065499,-387.105501,9
91097,OC1CC2C3CC3OC12,2.4033,73.45,-0.2255,0.0619,0.2874,0.160818,30.014,-422.990865,-422.983531,-422.982587,-423.022335,9
91098,OC1CC2C3CN3CC12,2.9407,76.86,-0.2177,0.0601,0.2778,0.173668,30.444,-403.110413,-403.103011,-403.102067,-403.141924,9
91099,OC1CC2C3OC3CC12,3.0423,73.09,-0.2446,0.0736,0.3182,0.161866,28.994,-423.010463,-423.00354,-423.002596,-423.041443,9
91100,CC1CC2C3CC=C1C23,0.525,87.54,-0.2195,0.0006,0.2201,0.185276,30.723,-349.923892,-349.916595,-349.915651,-349.955071,9
91101,CC1OC2C3CC=C1C23,0.8886,80.36,-0.2185,-0.0178,0.2008,0.160869,29.404,-385.838335,-385.831205,-385.830261,-385.869459,9
91102,OC1CC2C3CC=C1C23,1.7012,80.47,-0.2203,-0.0012,0.2191,0.161611,29.559,-385.84735,-385.840248,-385.839304,-385.87842,9
91103,OC1CC2C3CN=C1N23,2.7532,71.58,-0.2483,-0.0273,0.221,0.139213,27.117,-417.960505,-417.953928,-417.952984,-417.99118,9
91104,OC1CC2C3N2CC=C13,2.1686,76.62,-0.223,-0.0132,0.2098,0.149564,28.864,-401.878834,-401.87182,-401.870876,-401.909853,9
91105,OC1CN2C3CC=C1C23,0.8044,76.67,-0.223,-0.0144,0.2086,0.149518,28.902,-401.877772,-401.870723,-401.869778,-401.908829,9
91106,CC1CC2C3CCC1C23,0.2016,86.86,-0.2563,0.0753,0.3316,0.210081,31.697,-351.174553,-351.167062,-351.166118,-351.206122,9
91107,CC1CC2C3COC1C23,1.5871,80.1,-0.2385,0.0767,0.3152,0.185781,30.253,-387.09952,-387.09215,-387.091206,-387.13111,9
91108,CC1CC2C3OCC1C23,1.5733,79.96,-0.2291,0.0773,0.3064,0.185928,30.164,-387.093968,-387.086726,-387.085782,-387.125331,9
91109,CC1CN2C3COC1C23,0.2708,76.72,-0.2308,0.083,0.3138,0.173943,29.392,-403.135484,-403.128261,-403.127317,-403.166923,9
91110,CC1OC2C3CCC1C23,1.3925,80.1,-0.2287,0.0804,0.3091,0.185607,30.357,-387.098551,-387.091242,-387.090298,-387.129985,9
91111,CC1OC2C3COC1C23,1.5925,73.2,-0.2355,0.0804,0.3159,0.161461,28.823,-423.021426,-423.014305,-423.013361,-423.052761,9
91112,CC1OC2C3OCC1C23,2.4097,73.25,-0.2213,0.078,0.2992,0.16145,28.751,-423.012053,-423.004983,-423.004039,-423.043446,9
91113,OC1CC2C3C1CCN23,2.0285,76.47,-0.2213,0.075,0.2963,0.174475,29.597,-403.138558,-403.131402,-403.130457,-403.169996,9
91114,OC1CC2C3CCC1C23,1.2934,79.76,-0.2521,0.0703,0.3224,0.186562,30.524,-387.100785,-387.093499,-387.092555,-387.132206,9
91115,OC1CC2C3CCC1N23,1.8985,76.11,-0.2232,0.0657,0.2888,0.174842,29.68,-403.142816,-403.135623,-403.134679,-403.174239,9
91116,OC1CC2C3COC1C23,2.7864,73.13,-0.2369,0.0677,0.3047,0.162102,29.093,-423.020205,-423.013022,-423.012078,-423.051764,9
91117,OC1CC2C3OCC1C23,2.1381,72.82,-0.2294,0.0678,0.2972,0.162337,29.015,-423.020227,-423.013182,-423.012238,-423.051429,9
91118,OC1CN2C3CCC1C23,0.7699,76.33,-0.2196,0.0664,0.286,0.174679,29.693,-403.137396,-403.130211,-403.129267,-403.168793,9
91119,OC1CN2C3COC1C23,1.2403,69.76,-0.2306,0.0637,0.2943,0.150177,28.288,-439.054834,-439.047773,-439.046829,-439.086251,9
91120,CC1CC2C3CCC2C13,0.0626,88.52,-0.2726,0.0927,0.3653,0.20984,31.343,-351.168366,-351.160936,-351.159992,-351.199761,9
91121,CC1CC2C3COC2C13,1.7106,81.09,-0.2279,0.0872,0.3151,0.185714,29.927,-387.084748,-387.07755,-387.076606,-387.116016,9
91122,CC1OC2C3CCC2C13,1.5259,81.32,-0.2273,0.0935,0.3208,0.18573,30.006,-387.089414,-387.082216,-387.081272,-387.120614,9
91123,CC1OC2C3COC2C13,1.4993,74.03,-0.219,0.0874,0.3065,0.1614,28.641,-423.004209,-422.997224,-422.99628,-423.035304,9
91124,OC1CC2C3CCC2C13,1.2838,81.4,-0.2564,0.083,0.3393,0.186361,30.089,-387.09346,-387.086299,-387.085355,-387.124652,9
91125,OC1CC2C3COC2C13,2.8174,74.04,-0.2303,0.0753,0.3055,0.162222,28.648,-423.009509,-423.002591,-423.001647,-423.040568,9
91126,CC1CC2C3CCC3C12,0.131,88.13,-0.2429,0.0756,0.3185,0.207846,32.879,-351.105552,-351.09756,-351.096616,-351.137688,9
91127,CC1CC2C3COC3C12,1.6774,80.97,-0.2396,0.0624,0.302,0.184303,30.89,-387.033064,-387.025489,-387.024545,-387.064839,9
91128,CC1CC2C3OCC3C12,1.7194,80.84,-0.2389,0.0695,0.3085,0.184228,30.995,-387.030683,-387.02299,-387.022046,-387.062739,9
91129,CC1CC2C3OCC3N12,0.7921,77.75,-0.2068,0.0596,0.2664,0.172389,30.225,-403.066418,-403.058823,-403.057879,-403.098467,9
91130,CC1CN2C3COC3C12,0.3052,77.6,-0.2109,0.051,0.2619,0.172698,29.935,-403.068432,-403.060978,-403.060033,-403.100182,9
91131,CC1OC2C3CCC3C12,1.5654,80.91,-0.2372,0.0736,0.3108,0.184182,31.077,-387.034049,-387.02638,-387.025436,-387.066082,9
91132,CC1OC2C3CCN3C12,0.6252,77.69,-0.2056,0.0605,0.2661,0.17243,30.199,-403.068901,-403.061346,-403.060402,-403.100888,9
91133,CC1OC2C3COC3C12,1.928,73.84,-0.2361,0.0575,0.2936,0.160402,29.271,-422.961359,-422.954055,-422.953111,-422.992903,9
91134,CC1OC2C3OCC3C12,2.9842,73.81,-0.2335,0.0526,0.2861,0.160291,29.284,-422.951124,-422.943733,-422.942789,-422.983037,9
91135,OC1CC2C3CCC3C12,1.3365,80.8,-0.2404,0.0669,0.3073,0.184605,31.425,-387.033983,-387.026414,-387.02547,-387.065632,9
91136,OC1CC2C3COC3C12,3.1732,73.14,-0.2441,0.0502,0.2943,0.161662,28.806,-422.964968,-422.95806,-422.957116,-422.996107,9
91137,OC1CC2C3OCC3C12,1.2467,73.15,-0.2411,0.0597,0.3009,0.160578,29.797,-422.95809,-422.950519,-422.949575,-422.990636,9
91138,OC1CN2C3CCC3C12,1.3685,77.5,-0.2038,0.0566,0.2604,0.173014,30.49,-403.069222,-403.061767,-403.060823,-403.100843,9
91139,OC1CN2C3COC3C12,2.2161,69.89,-0.221,0.0377,0.2587,0.149984,27.859,-438.99876,-438.991996,-438.991052,-439.029801,9
91140,CC1=CC2CC(O)C2C1,1.5584,84.13,-0.2315,0.0232,0.2546,0.183759,33.154,-387.098912,-387.09058,-387.089636,-387.131625,9
91141,CC1=NC2CC(O)C2O1,1.1241,71.88,-0.2485,0.0159,0.2644,0.148259,30.76,-439.096821,-439.088757,-439.087813,-439.129678,9
91142,CC1CC2C=C(C)CC12,0.2648,91.1,-0.2223,0.033,0.2554,0.206962,34.633,-351.171624,-351.162877,-351.161933,-351.20484,9
91143,CC1CC2N=C(C)OC12,1.299,79.09,-0.2351,0.0275,0.2627,0.171638,32.136,-403.17212,-403.163642,-403.162698,-403.205515,9
91144,CC1CC2N=C(N)OC12,1.4886,75.62,-0.2177,0.0572,0.2749,0.161361,31.624,-419.228387,-419.220285,-419.219341,-419.261226,9
91145,CC1OC2C=C(C)CC12,2.0819,83.65,-0.2321,0.0179,0.25,0.183078,33.074,-387.099363,-387.090856,-387.089912,-387.132404,9
91146,NC1=NC2CC(O)C2O1,2.2861,68.37,-0.2285,0.0468,0.2752,0.13791,30.291,-455.153198,-455.145476,-455.144531,-455.185548,9
91147,CC1CC2C=CC(=O)C12,3.4708,80.67,-0.2313,-0.0435,0.1878,0.160566,30.586,-385.919864,-385.911977,-385.911033,-385.952643,9
91148,CC1CC2C=CC(=O)N12,4.1328,77.55,-0.2371,-0.033,0.2041,0.149399,29.539,-401.977716,-401.970135,-401.969191,-402.009762,9
91149,CC1OC2C=CC(=O)C12,1.9433,73.31,-0.2443,-0.0575,0.1868,0.136664,28.999,-421.843383,-421.835804,-421.83486,-421.875614,9
91150,CN1CC2C=CC(=O)C12,3.6586,78.83,-0.2108,-0.0471,0.1637,0.14869,29.724,-401.951522,-401.943736,-401.942791,-401.983855,9
91151,OC1CC2C=CC(=O)C12,3.3317,73.62,-0.2416,-0.0503,0.1913,0.137084,29.195,-421.84674,-421.839192,-421.838247,-421.879167,9
91152,OC1C[NH+]2C=CC(=O)[C-]12,7.2779,72.4,-0.1881,-0.0388,0.1493,0.125975,28.216,-437.821036,-437.813951,-437.813007,-437.852478,9
91153,CC1C=CC2CC(O)C12,1.5886,83.09,-0.2367,0.0132,0.2499,0.184133,32.869,-387.088988,-387.080899,-387.079955,-387.121061,9
91154,CC1CC2C=CC(C)C12,0.2147,89.95,-0.2297,0.0256,0.2553,0.20739,34.398,-351.158858,-351.150278,-351.149334,-351.191693,9
91155,CC1CC2C=CC(O)C12,1.6677,82.47,-0.2384,0.0126,0.251,0.184215,32.966,-387.086063,-387.077877,-387.076933,-387.118509,9
91156,CC1OC2C=CC(C)C12,1.875,82.36,-0.2354,0.0121,0.2475,0.183718,32.734,-387.086558,-387.078304,-387.07736,-387.119046,9
91157,CC1OC2C=CC(O)C12,0.4223,75.02,-0.2446,-0.0012,0.2434,0.160416,31.357,-423.013052,-423.00515,-423.004206,-423.045229,9
91158,OC1CC2C=CC(O)C12,3.0193,75.33,-0.2422,-0.005,0.2373,0.161441,30.98,-423.016832,-423.009269,-423.008325,-423.048569,9
91159,CC1CC2C=CC1C2=O,2.7391,79.24,-0.2369,0.0007,0.2376,0.161231,30.273,-385.920249,-385.912728,-385.911784,-385.951949,9
91160,CC1OC2C=CC1C2=O,2.6406,72.68,-0.2309,-0.0149,0.2159,0.136744,28.993,-421.838039,-421.830741,-421.829797,-421.869517,9
91161,CN1CC2C=CC1C2=O,3.1712,76.72,-0.2098,-0.0028,0.2071,0.14923,29.474,-401.949043,-401.941603,-401.940659,-401.9807,9
91162,OC1CC2C=CC1C2=O,2.812,72.12,-0.2423,-0.0048,0.2375,0.137474,29.142,-421.84343,-421.836108,-421.835164,-421.874998,9
91163,CC1C2CC(O)C1C=C2,1.41,81.49,-0.2335,0.02,0.2536,0.184834,32.649,-387.097419,-387.089536,-387.088592,-387.129068,9
91164,CC1CC2C=CC1C2C,0.2127,88.71,-0.2312,0.0247,0.2559,0.208359,33.824,-351.173354,-351.165194,-351.16425,-351.205296,9
91165,CC1CC2C=CC1C2O,1.5312,81.42,-0.2396,0.0187,0.2583,0.184827,32.626,-387.101547,-387.093651,-387.092707,-387.13327,9
91166,CC1OC2C=CC1C2C,1.3784,81.77,-0.2343,0.0107,0.245,0.184089,32.463,-387.096706,-387.088771,-387.087827,-387.12849,9
91167,CC1OC2C=CC1C2O,1.4438,74.5,-0.2436,0.0029,0.2465,0.161009,30.81,-423.026757,-423.019312,-423.018367,-423.058081,9
91168,OC1CC2C=CC1C2O,1.8519,74.49,-0.2323,0.024,0.2564,0.161182,31.446,-423.026073,-423.018382,-423.017438,-423.05765,9
91169,CC1CC2C=CC1C=C2,0.3156,85.3,-0.2266,0.0114,0.238,0.185948,31.137,-349.973023,-349.965762,-349.964818,-350.004041,9
91170,CC1OC2C=CC1C=C2,1.2055,78.56,-0.2262,-0.0057,0.2205,0.161247,30.019,-385.891734,-385.884632,-385.883688,-385.922626,9
91171,OC1CC2C=CC1C=C2,1.4878,78.0,-0.2282,0.0097,0.2379,0.162232,30.006,-385.897343,-385.890256,-385.889311,-385.928287,9
91172,CC1CC2C=CC3C1C23,0.3511,84.66,-0.2149,0.0191,0.234,0.185999,30.36,-349.960552,-349.953368,-349.952424,-349.991654,9
91173,CC1OC2C=CC3C1C23,1.5304,77.53,-0.2202,0.0052,0.2254,0.16181,28.954,-385.883632,-385.876685,-385.875741,-385.914573,9
91174,OC1CC2C=CC3C1C23,1.7888,77.4,-0.2278,0.0055,0.2334,0.16275,28.85,-385.888699,-385.881961,-385.881017,-385.919366,9
91175,OC1CC2C=CC3C1N23,1.2463,73.78,-0.2189,-0.006,0.2128,0.151051,27.963,-401.930185,-401.923563,-401.922619,-401.960779,9
91176,OC1CC2N=CN3C1C23,1.9468,69.32,-0.2444,-0.014,0.2304,0.139462,26.975,-417.986896,-417.980371,-417.979427,-418.01751,9
91177,CC12CC=CC1CC2O,1.4516,82.41,-0.2396,0.0182,0.2578,0.183407,33.497,-387.095193,-387.086893,-387.085949,-387.127608,9
91178,CC12OC=NC1CC2O,1.2391,70.5,-0.2532,0.0105,0.2638,0.148151,30.981,-439.092329,-439.084364,-439.083419,-439.124653,9
91179,CC1CC2C=CCC12C,0.1584,89.49,-0.2312,0.0284,0.2596,0.206669,34.902,-351.167729,-351.159069,-351.158125,-351.200534,9
91180,CC1CC2C=CCC12O,1.3631,82.6,-0.2351,0.027,0.2621,0.182805,33.953,-387.094396,-387.085822,-387.084878,-387.127647,9
91181,CC1CC2N=COC12C,1.8575,77.7,-0.2402,0.0223,0.2625,0.171506,32.355,-403.167119,-403.158748,-403.157804,-403.199984,9
91182,CC1OC2C=CCC12C,1.8387,82.11,-0.2368,0.0131,0.2499,0.182826,33.326,-387.095165,-387.08675,-387.085805,-387.127722,9
91183,CC1OC2C=CCC12O,2.5647,75.1,-0.24,0.0094,0.2494,0.158865,32.37,-423.019651,-423.011363,-423.010419,-423.052285,9
91184,OC1CC2C=CCC12O,0.9283,75.19,-0.2375,0.0159,0.2534,0.159571,32.492,-423.020458,-423.012312,-423.011368,-423.053025,9
91185,CC1CC2C=CCC2=C1,0.1819,90.34,-0.2245,0.0238,0.2483,0.184614,31.77,-349.9804,-349.972546,-349.971602,-350.012513,9
91186,CC1CC2N=CNC2=N1,1.1739,77.91,-0.233,-0.0042,0.2289,0.150882,29.109,-398.158417,-398.151079,-398.150135,-398.190049,9
91187,CC1CN2C=NCC2=N1,2.7684,79.53,-0.2145,-0.0042,0.2102,0.150396,28.982,-398.159332,-398.151649,-398.150705,-398.191841,9
91188,CC1OC2C=CCC2=C1,1.5636,83.02,-0.2311,0.0156,0.2467,0.16043,30.299,-385.900372,-385.892723,-385.891778,-385.932476,9
91189,OC1CC2C=CCC2=C1,1.9166,82.69,-0.2362,0.0146,0.2508,0.161312,30.444,-385.905627,-385.898101,-385.897157,-385.937501,9
91190,CC1CC2C=CCCC12,0.2934,90.84,-0.2316,0.0299,0.2615,0.208459,33.519,-351.168807,-351.160532,-351.159588,-351.201301,9
91191,CC1CC2C=CCOC12,1.0203,84.3,-0.239,0.021,0.2599,0.184141,32.057,-387.08916,-387.081062,-387.080117,-387.121626,9
91192,CC1CC2N=COCC12,2.1019,78.27,-0.2398,0.0269,0.2667,0.173388,30.752,-403.153288,-403.145347,-403.144403,-403.186162,9
91193,CC1OC2C=CCCC12,1.8577,83.46,-0.2378,0.015,0.2528,0.1845,31.921,-387.093769,-387.085678,-387.084734,-387.126431,9
91194,CC1OC2C=CCOC12,1.8157,76.72,-0.2458,0.0053,0.251,0.160098,30.458,-423.012331,-423.00442,-423.003476,-423.04495,9
91195,CN1CC2N=COCC12,2.3726,76.84,-0.2178,0.0278,0.2455,0.161467,29.771,-419.192615,-419.18484,-419.183895,-419.224889,9
91196,OC1CC2C=CCCC12,1.3632,83.18,-0.2371,0.0245,0.2616,0.185115,32.219,-387.095175,-387.087218,-387.086274,-387.127386,9
91197,OC1CC2C=CCOC12,2.4947,76.55,-0.2413,0.0142,0.2555,0.161195,30.413,-423.016478,-423.008892,-423.007947,-423.048408,9
91198,OC1CC2N=COCC12,1.6406,70.96,-0.2489,0.0131,0.262,0.150106,29.294,-439.080017,-439.072561,-439.071617,-439.11208,9
91199,CC12C(O)CC1CC2=O,2.6469,75.17,-0.2346,-0.0187,0.2159,0.15747,33.636,-423.022412,-423.01347,-423.012526,-423.056154,9
91200,CC12C(O)CC1NC2=O,4.6868,72.39,-0.2372,0.0313,0.2685,0.146924,32.839,-439.091139,-439.08242,-439.081476,-439.124279,9
91201,CC12C(O)CC1OC2=N,3.7563,73.04,-0.2543,0.0301,0.2844,0.146702,32.511,-439.068033,-439.059419,-439.058475,-439.101103,9
91202,CC12C(O)CC1OC2=O,3.5607,67.46,-0.2697,-0.0018,0.2679,0.134957,31.39,-458.975556,-458.967109,-458.966164,-459.008607,9
91203,CC12C(O)CN1CC2=O,1.8626,71.73,-0.2302,-0.0288,0.2014,0.145808,32.699,-439.055393,-439.046653,-439.045708,-439.088825,9
91204,CC1CC2CC(=O)C12C,2.6988,82.3,-0.2324,-0.0176,0.2148,0.181115,34.858,-387.096805,-387.087632,-387.086688,-387.130603,9
91205,CC1CC2CC(=O)C12O,2.2117,75.65,-0.244,-0.0267,0.2173,0.157829,33.439,-423.022506,-423.013702,-423.012758,-423.056041,9
91206,CC1CC2NC(=O)C12C,3.4795,78.95,-0.2382,0.0308,0.269,0.170654,33.966,-403.169186,-403.160238,-403.159294,-403.202498,9
91207,CC1CC2NC(=O)C12O,2.9833,71.97,-0.2413,0.0142,0.2555,0.147127,32.76,-439.093543,-439.084871,-439.083927,-439.126646,9
91208,CC1CC2OC(=N)C12C,2.5684,79.63,-0.2565,0.0297,0.2862,0.170439,33.663,-403.146609,-403.137758,-403.136814,-403.179908,9
91209,CC1CC2OC(=N)C12N,1.7147,76.19,-0.2412,0.0241,0.2653,0.159438,33.374,-419.1916,-419.182713,-419.181769,-419.225248,9
91210,CC1CC2OC(=N)C12O,1.584,72.87,-0.2631,0.0147,0.2778,0.146805,32.467,-439.071856,-439.063265,-439.062321,-439.104965,9
91211,CC1CC2OC(=O)C12C,4.1005,74.54,-0.2649,0.012,0.2769,0.1585,32.614,-423.051107,-423.042414,-423.04147,-423.084285,9
91212,CC1CC2OC(=O)C12N,3.3242,71.07,-0.2422,0.0065,0.2487,0.147514,32.334,-439.095378,-439.08671,-439.085766,-439.128665,9
91213,CC1CC2OC(=O)C12O,2.9531,67.76,-0.2667,-0.0046,0.2622,0.134869,31.407,-458.974438,-458.966027,-458.965083,-459.007419,9
91214,CC1CN2CC(=O)C12C,1.8748,78.71,-0.2301,-0.0274,0.2027,0.169335,33.995,-403.131356,-403.122293,-403.121349,-403.16513,9
91215,CC1OC2CC(=O)C12C,1.8941,75.42,-0.2424,-0.027,0.2155,0.157029,33.361,-423.022561,-423.013621,-423.012677,-423.056078,9
91216,CC1OC2CC(=O)C12O,0.5951,68.68,-0.2538,-0.0399,0.214,0.133593,32.012,-458.946724,-458.938164,-458.93722,-458.979889,9
91217,CN1CC2CC(=O)C12C,2.3024,80.31,-0.2039,-0.0218,0.1821,0.169237,34.046,-403.132474,-403.123375,-403.122431,-403.166037,9
91218,CN1CC2NC(=O)C12C,3.0894,76.59,-0.2105,0.022,0.2326,0.158906,33.03,-419.20366,-419.194853,-419.193909,-419.236777,9
91219,CN1CC2OC(=N)C12C,3.0369,77.36,-0.2161,0.0271,0.2432,0.158479,32.876,-419.174137,-419.165419,-419.164475,-419.207173,9
91220,CN1CC2OC(=O)C12C,4.6588,72.11,-0.2217,0.0099,0.2316,0.146532,31.843,-439.078281,-439.0697,-439.068756,-439.111289,9
91221,NC12C(O)CC1NC2=O,3.7234,68.78,-0.2215,0.0251,0.2466,0.13607,32.481,-455.135448,-455.12677,-455.125826,-455.16868,9
91222,NC12C(O)CC1OC2=N,1.3622,69.04,-0.2491,0.0095,0.2586,0.136114,31.993,-455.116884,-455.108394,-455.10745,-455.149997,9
91223,NC12C(O)CC1OC2=O,2.5286,64.07,-0.2492,-0.006,0.2432,0.124076,31.048,-475.019666,-475.01132,-475.010376,-475.052694,9
91224,OC1CC2CC(=O)C12O,3.2386,68.91,-0.2457,-0.0237,0.2219,0.134199,32.234,-458.945797,-458.937233,-458.936289,-458.979119,9
91225,OC1CC2NC(=N)C12O,2.3263,69.87,-0.2367,0.0188,0.2555,0.135284,32.648,-455.113944,-455.105168,-455.104224,-455.147596,9
91226,OC1CC2NC(=O)C12O,2.6616,64.98,-0.2445,0.011,0.2555,0.123533,31.48,-475.017731,-475.009349,-475.008404,-475.050657,9
91227,OC1CC2OC(=N)C12O,2.2577,65.75,-0.2637,0.0002,0.2639,0.123242,31.272,-474.995462,-474.987093,-474.986149,-475.028469,9
91228,OC1CC2OC(=O)C12O,2.8365,60.78,-0.2729,-0.0167,0.2563,0.111298,30.193,-494.897128,-494.888969,-494.888025,-494.929991,9
91229,CC1CC2C(CC2=O)O1,1.7813,75.29,-0.2386,-0.0268,0.2117,0.159092,31.282,-423.048854,-423.040714,-423.039769,-423.081901,9
91230,CC1CC2CC(=O)C2C1,2.8356,81.1,-0.2347,-0.0192,0.2155,0.183521,32.597,-387.120361,-387.112083,-387.111139,-387.153143,9
91231,CC1CC2CC(=O)C2O1,3.4178,74.25,-0.226,-0.0316,0.1943,0.159395,31.177,-423.040614,-423.032516,-423.031572,-423.073525,9
91232,CC1CC2CC(=O)N2C1,3.6807,78.24,-0.2381,0.0169,0.255,0.173131,31.175,-403.184221,-403.176195,-403.17525,-403.216952,9
91233,CC1CC2N(CC2=O)C1,2.4675,78.67,-0.2266,-0.0246,0.202,0.17173,31.726,-403.157234,-403.149053,-403.148109,-403.190116,9
91234,CC1CC2NC(=O)C2C1,3.8455,78.97,-0.2423,0.036,0.2783,0.172812,31.959,-403.192633,-403.18437,-403.183426,-403.225717,9
91235,CC1CC2NC(=O)C2O1,4.4276,71.1,-0.2323,0.0226,0.2549,0.148868,30.414,-439.113669,-439.105729,-439.104785,-439.146239,9
91236,CC1CC2OC(=N)C2C1,2.9578,79.79,-0.2583,0.0292,0.2876,0.172808,31.438,-403.170911,-403.162846,-403.161901,-403.203741,9
91237,CC1CC2OC(=N)C2N1,2.1744,75.45,-0.2255,0.024,0.2495,0.161564,30.85,-419.213504,-419.205622,-419.204678,-419.245792,9
91238,CC1CC2OC(=N)C2O1,3.1373,72.02,-0.2561,0.0138,0.2699,0.14883,29.889,-439.092293,-439.08456,-439.083616,-439.12458,9
91239,CC1CC2OC(=O)C2C1,4.4071,74.55,-0.2671,0.0121,0.2792,0.160844,30.395,-423.0754,-423.067496,-423.066552,-423.108135,9
91240,CC1CC2OC(=O)C2N1,3.3552,70.37,-0.2276,0.0064,0.2339,0.149548,29.842,-439.117372,-439.109636,-439.108692,-439.149608,9
91241,CC1CC2OC(=O)C2O1,4.0199,66.86,-0.2538,-0.004,0.2498,0.136836,28.879,-458.995879,-458.988291,-458.987346,-459.028114,9
91242,CC1OC2CC(=O)C2O1,2.9433,68.71,-0.2355,-0.0348,0.2007,0.134958,29.716,-458.969523,-458.961574,-458.96063,-459.002713,9
91243,OC1CC2CC(=O)C2C1,2.968,74.6,-0.2313,-0.0116,0.2197,0.160259,31.056,-423.05063,-423.042832,-423.041888,-423.082782,9
91244,OC1CC2CC(=O)N2C1,3.4698,71.5,-0.2369,0.0176,0.2545,0.149573,29.778,-439.111851,-439.10427,-439.103326,-439.143846,9
91245,OC1CC2N(CC2=O)C1,2.6056,71.37,-0.2266,-0.0279,0.1986,0.148086,30.593,-439.07893,-439.070956,-439.070012,-439.111735,9
91246,OC1CC2NC(=O)C2C1,4.9732,71.22,-0.2385,0.0394,0.2779,0.149352,30.564,-439.119531,-439.111701,-439.110757,-439.151747,9
91247,OC1CC2OC(=N)C2C1,3.8816,72.06,-0.2543,0.0338,0.2881,0.149321,30.054,-439.098338,-439.090685,-439.089741,-439.130365,9
91248,OC1CC2OC(=O)C2C1,5.0059,66.98,-0.2637,0.0173,0.2811,0.137365,28.989,-459.00369,-458.99621,-458.995266,-459.035614,9
91249,CC1CC2CC(=O)C=C12,4.2615,84.24,-0.2316,-0.0365,0.1951,0.159901,31.184,-385.909346,-385.901318,-385.900374,-385.941982,9
91250,CC1CC2NC(=O)C=C12,4.6082,80.07,-0.2399,-0.0263,0.2136,0.149201,30.425,-401.974553,-401.9668,-401.965856,-402.006694,9
91251,CC1CC2OC(=N)C=C12,3.9769,82.51,-0.2369,-0.0301,0.2068,0.148829,30.129,-401.947181,-401.939496,-401.938552,-401.979297,9
91252,CC1CC2OC(=O)C=C12,5.3571,76.07,-0.2642,-0.043,0.2212,0.136725,29.141,-421.850216,-421.842689,-421.841745,-421.882248,9
91253,CC1OC2CC(=O)C=C12,3.0546,76.58,-0.2426,-0.052,0.1906,0.135782,29.696,-421.823849,-421.816085,-421.815141,-421.856243,9
91254,CN1CC2CC(=O)C=C12,5.1964,82.75,-0.2183,-0.0169,0.2014,0.148726,30.263,-401.952281,-401.944289,-401.943345,-401.984954,9
91255,CN1CC2NC(=O)C=C12,4.8523,77.9,-0.2204,-0.014,0.2064,0.137827,29.471,-418.011561,-418.003873,-418.002929,-418.043716,9
91256,CN1CC2OC(=N)C=C12,4.3005,80.17,-0.2181,-0.0169,0.2012,0.137171,29.394,-417.981728,-417.974047,-417.973102,-418.013914,9
91257,C[NH+]1C[C-]2OC(=O)C=C12,7.4339,79.89,-0.1831,-0.0196,0.1636,0.122926,31.54,-437.841902,-437.833067,-437.832123,-437.876414,9
91258,[NH3+]C1C[C-]2OC(=O)C=C12,2.4618,79.63,-0.2258,-0.0477,0.1782,0.118892,36.695,-437.884613,-437.873395,-437.872451,-437.923468,9
91259,OC1CC2CC(=O)C=C12,4.2269,77.07,-0.2341,-0.0407,0.1935,0.13631,29.982,-421.83105,-421.823242,-421.822298,-421.863532,9
91260,OC1CC2OC(=N)C=C12,4.0784,75.41,-0.2403,-0.0355,0.2049,0.125177,28.946,-437.868246,-437.86076,-437.859816,-437.900255,9
91261,CC1CC2CC(=N)OC12,3.1605,79.68,-0.252,0.0313,0.2833,0.172691,31.411,-403.170608,-403.162547,-403.161603,-403.203512,9
91262,CC1CC2CC(=O)CC12,2.9421,81.34,-0.2349,-0.013,0.2218,0.183528,32.515,-387.120503,-387.112224,-387.111279,-387.153869,9
91263,CC1CC2CC(=O)NC12,3.8254,78.96,-0.2385,0.0377,0.2762,0.173188,31.681,-403.196692,-403.188622,-403.187678,-403.229456,9
91264,CC1CC2CC(=O)OC12,4.2532,74.78,-0.2641,0.0154,0.2795,0.160612,30.418,-423.073418,-423.065559,-423.064615,-423.106069,9
91265,CC1CC2NC(=O)CC12,3.8206,78.24,-0.2372,0.0382,0.2755,0.173182,31.68,-403.193912,-403.185829,-403.184885,-403.226858,9
91266,CC1CC2NC(=O)NC12,3.9822,75.21,-0.2362,0.0633,0.2995,0.161758,31.474,-419.254991,-419.246945,-419.246001,-419.287552,9
91267,CC1CC2NC(=O)OC12,4.8475,71.14,-0.2548,0.0524,0.3072,0.149415,29.982,-439.133681,-439.125853,-439.124908,-439.166504,9
91268,CC1CC2OC(=N)CC12,3.209,79.08,-0.2514,0.031,0.2824,0.172724,31.371,-403.16821,-403.16016,-403.159216,-403.201439,9
91269,CC1CC2OC(=N)OC12,4.2775,72.56,-0.2518,0.0563,0.3081,0.148936,29.666,-439.102634,-439.094895,-439.09395,-439.135402,9
91270,CC1CC2OC(=O)CC12,4.4179,74.12,-0.2626,0.0157,0.2784,0.160501,30.418,-423.071049,-423.063119,-423.062175,-423.105018,9
91271,CC1CC2OC(=O)NC12,4.95,71.36,-0.2568,0.0563,0.3131,0.1494,30.029,-439.134698,-439.126902,-439.125958,-439.167213,9
91272,CC1CC2OC(=O)OC12,5.1492,67.48,-0.2912,0.0415,0.3327,0.137082,28.473,-459.011054,-459.003538,-459.002594,-459.04361,9
91273,CC1NC2CC(=O)OC12,4.9761,71.68,-0.2399,0.0168,0.2567,0.149038,29.859,-439.116173,-439.108416,-439.107472,-439.148702,9
91274,CC1OC2CC(=N)OC12,2.8938,72.66,-0.2597,0.0238,0.2836,0.148602,29.832,-439.096508,-439.088703,-439.087759,-439.129231,9
91275,CC1OC2CC(=O)CC12,3.1588,74.39,-0.2389,-0.0183,0.2206,0.159542,30.905,-423.049481,-423.041475,-423.040531,-423.082485,9
91276,CC1OC2CC(=O)NC12,3.7094,71.99,-0.2428,0.03,0.2728,0.148977,30.178,-439.123062,-439.115191,-439.114247,-439.155788,9
91277,CC1OC2CC(=O)OC12,3.5222,67.86,-0.2626,0.0073,0.2699,0.13644,28.878,-458.999127,-458.991491,-458.990547,-459.031688,9
91278,CN1CC2NC(=O)CC12,4.2164,76.79,-0.2196,0.0384,0.258,0.160993,30.926,-419.231935,-419.223885,-419.222941,-419.264698,9
91279,CN1CC2OC(=N)CC12,3.6245,77.72,-0.2239,0.033,0.2569,0.160562,30.598,-419.205332,-419.197354,-419.196409,-419.238072,9
91280,CN1CC2OC(=O)CC12,4.7466,72.61,-0.2289,0.0164,0.2453,0.148454,29.628,-439.108221,-439.100419,-439.099475,-439.140804,9
91281,OC1CC2CC(=N)OC12,4.1646,72.83,-0.2503,0.0317,0.282,0.148986,30.248,-439.090743,-439.082895,-439.081951,-439.123492,9
91282,OC1CC2CC(=O)CC12,2.3534,73.85,-0.2414,-0.0199,0.2215,0.160006,31.294,-423.046743,-423.03874,-423.037796,-423.079781,9
91283,OC1CC2CC(=O)NC12,2.7736,71.38,-0.2471,0.0259,0.273,0.149857,30.232,-439.122543,-439.114854,-439.11391,-439.154959,9
91284,OC1CC2CC(=O)OC12,5.4761,67.35,-0.2606,0.02,0.2807,0.136965,29.131,-458.992321,-458.984758,-458.983814,-459.024707,9
91285,OC1CC2NC(=O)CC12,3.86,71.31,-0.2443,0.0296,0.2739,0.149644,30.347,-439.119757,-439.111994,-439.11105,-439.152435,9
91286,OC1CC2NC(=O)NC12,5.2281,67.62,-0.232,0.0483,0.2803,0.138155,30.233,-455.177244,-455.169364,-455.16842,-455.209952,9
91287,OC1CC2NC(=O)OC12,6.0277,64.35,-0.2507,0.0515,0.3022,0.125476,28.956,-475.052965,-475.045303,-475.044359,-475.085435,9
91288,OC1CC2OC(=N)CC12,2.9645,71.98,-0.2595,0.0207,0.2802,0.149121,30.115,-439.093614,-439.08584,-439.084896,-439.126699,9
91289,OC1CC2OC(=N)OC12,3.6373,65.18,-0.2585,0.0418,0.3003,0.125631,28.181,-475.026944,-475.019671,-475.018726,-475.059083,9
91290,OC1CC2OC(=O)CC12,3.7506,67.07,-0.2689,0.0082,0.2772,0.136782,29.281,-458.996313,-458.988624,-458.98768,-459.029539,9
91291,OC1CC2OC(=O)NC12,3.5346,63.92,-0.2629,0.0423,0.3052,0.126267,28.342,-475.059898,-475.052604,-475.05166,-475.091936,9
91292,OC1CC2OC(=O)OC12,4.0838,60.2,-0.2787,0.0283,0.3069,0.113731,27.04,-494.934605,-494.927533,-494.926589,-494.966544,9
91293,OC1CN2CC(=O)CC12,1.2263,70.77,-0.2219,-0.0259,0.196,0.148087,30.457,-439.080357,-439.072408,-439.071464,-439.113687,9
91294,CC1CC2CC(C#C)C12,0.7652,87.67,-0.2471,0.0482,0.2952,0.182373,34.32,-349.895244,-349.886487,-349.885543,-349.928935,9
91295,CC1CC2CC(C#N)C12,4.1283,82.2,-0.2848,0.0284,0.3131,0.172248,32.157,-366.004754,-365.996374,-365.99543,-366.038333,9
91296,CC1CC2CC(C#N)N12,3.7501,79.04,-0.2262,0.0092,0.2355,0.160273,31.441,-382.036151,-382.027928,-382.026984,-382.069472,9
91297,CC1CC2NC(C#N)C12,4.5403,79.08,-0.2451,0.0153,0.2604,0.16072,31.599,-382.042719,-382.034531,-382.033586,-382.075536,9
91298,CC1CC2OC(C#C)C12,1.8193,80.67,-0.2424,0.0201,0.2624,0.158295,32.724,-385.81722,-385.808723,-385.807779,-385.850559,9
91299,CC1CC2OC(C#N)C12,4.3541,75.2,-0.2676,-0.0015,0.266,0.147947,30.72,-401.923572,-401.915397,-401.914453,-401.956919,9
91300,CC1CN2CC(C#N)C12,2.5829,78.62,-0.2319,0.0193,0.2512,0.160815,31.102,-382.03812,-382.029902,-382.028958,-382.071411,9
91301,CC1OC2CC(C#C)C12,1.4523,80.69,-0.2385,0.0415,0.2801,0.158329,32.805,-385.82293,-385.814453,-385.813509,-385.856037,9
91302,CC1OC2CC(C#N)C12,3.6347,75.34,-0.255,0.0211,0.2762,0.148124,30.677,-401.931408,-401.923293,-401.922349,-401.964388,9
91303,CN1CC2CC(C#N)C12,4.7183,80.6,-0.2214,0.0302,0.2516,0.160032,31.443,-382.043966,-382.035574,-382.034629,-382.077216,9
91304,CN1CC2NC(C#N)C12,5.3362,77.27,-0.2204,0.0179,0.2382,0.14831,31.016,-398.078639,-398.070341,-398.069397,-398.111731,9
91305,CN1CC2OC(C#C)C12,2.2757,78.73,-0.2141,0.0216,0.2357,0.146014,31.997,-401.852683,-401.84418,-401.843236,-401.885907,9
91306,CN1CC2OC(C#N)C12,5.069,73.39,-0.2297,0.0001,0.2298,0.135788,29.954,-417.958835,-417.950696,-417.949752,-417.991838,9
91307,OC1CC2CC(C#C)C12,1.9482,80.22,-0.2495,0.0345,0.284,0.159358,32.674,-385.825884,-385.81769,-385.816746,-385.858465,9
91308,OC1CC2CC(C#N)C12,4.406,74.76,-0.2638,0.0171,0.2809,0.149143,30.587,-401.934021,-401.926176,-401.925232,-401.966406,9
91309,OC1CC2NC(C#N)C12,5.54,72.36,-0.2572,0.0102,0.2674,0.137371,30.006,-417.969426,-417.961641,-417.960697,-418.001963,9
91310,OC1CC2OC(C#C)C12,0.8486,73.12,-0.2525,0.0087,0.2612,0.135145,31.117,-421.746476,-421.738485,-421.737541,-421.779109,9
91311,OC1CC2OC(C#N)C12,3.9066,67.65,-0.2747,-0.0115,0.2633,0.124711,29.208,-437.851268,-437.843581,-437.842637,-437.883713,9
91312,OC1CN2CC(C#C)C12,1.8163,77.52,-0.2166,0.0473,0.2639,0.147038,32.181,-401.851806,-401.843394,-401.84245,-401.884922,9
91313,OC1CN2CC(C#N)C12,4.0204,72.19,-0.233,0.0272,0.2603,0.136852,30.058,-417.960902,-417.952863,-417.951919,-417.993812,9
91314,CC1(C)CC2CC(O)C12,1.622,84.68,-0.251,0.0649,0.3159,0.205731,36.514,-388.266537,-388.257496,-388.256552,-388.299494,9
91315,CC1(C)CN2CC(O)C12,1.4896,81.68,-0.2093,0.0539,0.2632,0.193651,35.777,-404.300034,-404.290847,-404.289903,-404.333738,9
91316,CC1(C)OC2CC(O)C12,0.7428,77.66,-0.2416,0.0615,0.3031,0.181242,35.336,-424.197384,-424.188403,-424.187458,-424.230539,9
91317,CC1(O)CC2CC(O)C12,1.7118,78.09,-0.2446,0.0662,0.3108,0.181325,35.776,-424.19492,-424.185837,-424.184893,-424.228292,9
91318,CC1(O)CN2CC(O)C12,2.2171,74.55,-0.2103,0.0532,0.2635,0.169734,34.814,-440.227442,-440.218471,-440.217527,-440.260734,9
91319,CC1CC2CC(C)(C)C12,0.129,92.25,-0.2581,0.0751,0.3332,0.22881,37.961,-352.33826,-352.32878,-352.327835,-352.3718,9
91320,CC1CC2CC(C)(O)C12,1.374,85.28,-0.249,0.0677,0.3167,0.20494,36.902,-388.270178,-388.260844,-388.2599,-388.304027,9
91321,CC1CC2OC(C)(C)C12,1.6417,85.14,-0.2337,0.075,0.3087,0.204597,36.67,-388.270126,-388.260772,-388.259828,-388.30372,9
91322,CC1OC2CC(C)(C)C12,1.6665,85.15,-0.2339,0.0735,0.3074,0.20461,36.53,-388.265874,-388.256498,-388.255554,-388.299836,9
91323,CC1OC2CC(C)(O)C12,2.4792,78.33,-0.2332,0.0654,0.2986,0.18086,35.416,-424.197892,-424.188824,-424.18788,-424.231215,9
91324,CN1CC2OC(C)(C)C12,1.937,83.13,-0.2104,0.0814,0.2918,0.192402,35.889,-404.31019,-404.30086,-404.299916,-404.343642,9
91325,CC12CC(C1)CC(O)C2,1.3543,84.9,-0.2537,0.0756,0.3293,0.207566,34.94,-388.296397,-388.287887,-388.286943,-388.328801,9
91326,CC12CC(CC(O)C1)O2,1.5043,77.51,-0.2333,0.072,0.3054,0.183591,33.4,-424.227863,-424.219657,-424.218713,-424.259937,9
91327,CC1CC2(C)CC(C2)O1,1.3189,85.45,-0.2334,0.0821,0.3155,0.20672,34.847,-388.294584,-388.286058,-388.285113,-388.326985,9
91328,CC1CC2(O)CC(C2)O1,1.2397,78.07,-0.2386,0.0765,0.3151,0.183106,33.729,-424.222145,-424.213867,-424.212923,-424.254352,9
91329,CC1CC2CC(C)(C1)O2,1.5046,84.37,-0.2327,0.0799,0.3126,0.206849,34.859,-388.298938,-388.290237,-388.289292,-388.331858,9
91330,CC1CC2CC(C)(C2)C1,0.1191,92.13,-0.2707,0.0782,0.3489,0.231099,36.097,-352.372594,-352.363862,-352.362918,-352.405129,9
91331,CC1CC2CC(C)(C2)O1,1.1386,85.53,-0.2324,0.0824,0.3149,0.206468,35.013,-388.297648,-388.289067,-388.288122,-388.330103,9
91332,CC1CC2CC(O)(C2)C1,1.3472,84.65,-0.2493,0.0783,0.3276,0.207571,34.963,-388.300691,-388.292214,-388.29127,-388.333026,9
91333,CC1CN2CC(C)(C2)O1,0.4339,81.92,-0.2064,0.0818,0.2882,0.194957,34.116,-404.3232,-404.314753,-404.313809,-404.355588,9
91334,CC1OC2CC(C)(C2)O1,1.3633,78.55,-0.2396,0.0884,0.3281,0.182416,33.585,-424.223143,-424.214845,-424.213901,-424.255316,9
91335,OC1CC2CC(O)(C2)C1,1.3824,77.49,-0.2519,0.0733,0.3253,0.183996,33.811,-424.224439,-424.216177,-424.215233,-424.256665,9
91336,CC1=CC2C(O)CC2C1,1.9981,84.31,-0.2293,0.0186,0.2479,0.183652,33.258,-387.100974,-387.092588,-387.091644,-387.133795,9
91337,CC1=CC2C(O)CN2C1,1.0624,81.2,-0.2112,0.0278,0.239,0.171617,32.57,-403.132835,-403.124383,-403.123439,-403.1658,9
91338,CC1=NC2C(O)CC2O1,2.3613,72.55,-0.2371,0.0267,0.2637,0.147848,31.017,-439.092368,-439.084135,-439.083191,-439.125463,9
91339,CC1CC2CC(C)=CC12,0.2731,91.99,-0.2238,0.0311,0.2549,0.20688,34.677,-351.174162,-351.165401,-351.164457,-351.207297,9
91340,CC1CC2OC(C)=NC12,1.1158,79.41,-0.2359,0.026,0.2619,0.171688,32.124,-403.172428,-403.16402,-403.163076,-403.205508,9
91341,CC1CC2OC(N)=NC12,1.4026,76.02,-0.2184,0.0564,0.2747,0.161346,31.658,-419.228982,-419.220933,-419.219989,-419.261506,9
91342,CC1OC2CC(C)=CC12,1.5607,84.89,-0.2328,0.0234,0.2562,0.182907,33.114,-387.102533,-387.094011,-387.093067,-387.135492,9
91343,NC1=NC2C(O)CC2O1,1.9715,69.14,-0.2182,0.056,0.2742,0.137517,30.56,-455.148633,-455.140758,-455.139814,-455.18115,9
91344,CC12C(O)CC1CC2O,3.1209,77.71,-0.2394,0.0578,0.2972,0.182053,35.34,-424.20114,-424.192145,-424.1912,-424.234303,9
91345,CC12C(O)CN1CC2O,3.0022,74.17,-0.216,0.0456,0.2616,0.170452,34.359,-440.235587,-440.226782,-440.225838,-440.268596,9
91346,CC1CC2CC(C)C12C,0.1691,92.08,-0.2531,0.0743,0.3274,0.228667,38.199,-352.3406,-352.330883,-352.329939,-352.374551,9
91347,CC1CC2CC(C)C12O,1.2676,84.74,-0.2408,0.0708,0.3115,0.204725,37.294,-388.268702,-388.259044,-388.2581,-388.302909,9
91348,CC1CC2CC(O)C12C,1.5981,84.64,-0.2467,0.067,0.3137,0.205495,36.844,-388.269255,-388.259943,-388.258999,-388.302524,9
91349,CC1CC2CC(O)C12O,1.5979,77.25,-0.2355,0.0611,0.2966,0.18153,35.917,-424.196588,-424.187363,-424.186419,-424.229974,9
91350,CC1CC2OC(C)C12C,1.7503,85.03,-0.2331,0.0735,0.3066,0.204573,36.761,-388.268882,-388.259293,-388.258348,-388.302982,9
91351,CC1CC2OC(C)C12O,2.5093,77.8,-0.2345,0.063,0.2975,0.180532,35.88,-424.194941,-424.185395,-424.184451,-424.229208,9
91352,CC1OC2CC(O)C12C,0.6715,77.65,-0.241,0.0626,0.3036,0.181097,35.515,-424.196429,-424.18717,-424.186226,-424.230075,9
91353,CC1OC2CC(O)C12O,0.9028,70.61,-0.242,0.0576,0.2996,0.157626,34.262,-460.122824,-460.113927,-460.112983,-460.155968,9
91354,CC1OC2CN(C)C12C,2.1926,82.59,-0.2064,0.0723,0.2787,0.192544,35.928,-404.309042,-404.299622,-404.298677,-404.342584,9
91355,OC1CC2CC(O)C12O,2.6266,70.27,-0.2346,0.0542,0.2888,0.158386,34.245,-460.127565,-460.118768,-460.117824,-460.160662,9
91356,CC1CC2CC(C)C1C2,0.1686,90.81,-0.273,0.0742,0.3472,0.232532,35.011,-352.384645,-352.376153,-352.375209,-352.417201,9
91357,CC1CC2CC(C)C1O2,1.3808,83.16,-0.2465,0.0725,0.319,0.20852,33.652,-388.310816,-388.302463,-388.301518,-388.343458,9
91358,CC1CC2CC(O)C1C2,1.4298,83.89,-0.2543,0.0721,0.3264,0.209029,33.774,-388.313022,-388.304832,-388.303888,-388.345222,9
91359,CC1CC2CC(O)C1O2,1.7065,76.33,-0.2489,0.0642,0.3131,0.184992,32.423,-424.237838,-424.229771,-424.228827,-424.270178,9
91360,CC1CC2CC1C(C)O2,1.522,84.27,-0.2352,0.0825,0.3177,0.208237,33.675,-388.316361,-388.308109,-388.307165,-388.348623,9
91361,CC1CC2OC(C)C1O2,1.8171,76.41,-0.2429,0.0752,0.3181,0.184237,32.246,-424.240215,-424.232066,-424.231122,-424.272698,9
91362,CC1OC2CC(O)C1C2,2.2427,77.24,-0.231,0.0701,0.3011,0.18462,32.495,-424.238198,-424.230218,-424.229273,-424.27018,9
91363,CC1OC2CC(O)C1O2,2.2356,69.55,-0.2431,0.0604,0.3036,0.160684,31.003,-460.166834,-460.159019,-460.158075,-460.19885,9
91364,CC1OC2CC1C(C)O2,2.3557,77.07,-0.2449,0.0886,0.3335,0.184183,32.169,-424.24708,-424.23907,-424.238126,-424.279209,9
91365,OC1CC2CC(O)C1C2,3.2486,76.29,-0.2376,0.0621,0.2996,0.186065,31.98,-424.244426,-424.236795,-424.235851,-424.276129,9
91366,OC1CC2CC(O)C1O2,3.2622,68.84,-0.2392,0.0508,0.29,0.161997,30.648,-460.167296,-460.159795,-460.158851,-460.199115,9
91367,CC1CC2CC(C)C=C12,0.3691,93.3,-0.2204,0.0254,0.2459,0.206481,35.06,-351.152482,-351.1436,-351.142656,-351.185752,9
91368,CC1CC2CC(O)C2=C1,1.4369,86.47,-0.2218,0.019,0.2409,0.182947,33.853,-387.07505,-387.066412,-387.065468,-387.108145,9
91369,CC1CC2CC(O)C=C12,2.1194,85.75,-0.231,0.015,0.2461,0.183121,33.764,-387.077775,-387.069193,-387.068249,-387.110874,9
91370,CC1CC2OC(C)C=C12,1.4846,86.04,-0.2255,0.0111,0.2366,0.182271,33.623,-387.073955,-387.065291,-387.064347,-387.107124,9
91371,CC1CN2CC(O)C2=N1,2.4643,77.29,-0.2294,0.0126,0.2421,0.160522,31.716,-419.190873,-419.182559,-419.181614,-419.223757,9
91372,CC1OC2CC(C)C=C12,1.4859,85.53,-0.2348,0.0083,0.2431,0.182406,33.59,-387.070474,-387.061806,-387.060862,-387.103632,9
91373,CC1OC2CC(O)C2=C1,1.7392,79.24,-0.2281,0.0054,0.2336,0.15871,32.412,-422.995888,-422.987481,-422.986537,-423.02885,9
91374,CC1OC2CC(O)C=C12,2.491,78.3,-0.2417,0.0053,0.247,0.158915,32.385,-422.993315,-422.984898,-422.983954,-423.026275,9
91375,OC1CC2CC(O)C=C12,2.9878,78.94,-0.2325,0.009,0.2415,0.159576,32.549,-423.00039,-422.99206,-422.991116,-423.033295,9
91376,CC1CC2C(CN2C)O1,1.249,81.99,-0.2055,0.08,0.2855,0.195133,33.588,-404.336154,-404.327519,-404.326575,-404.369225,9
91377,CC1CC2C(O)CC2O1,0.6855,76.87,-0.2415,0.0524,0.2939,0.183208,33.45,-424.222419,-424.213822,-424.212878,-424.255896,9
91378,CC1CC2CC(C)CC12,0.2094,92.2,-0.2745,0.0766,0.3512,0.230694,36.182,-352.371617,-352.362508,-352.361564,-352.405301,9
91379,CC1CC2CC(C)OC12,1.2577,85.42,-0.2418,0.0788,0.3206,0.206723,34.561,-388.300861,-388.291978,-388.291034,-388.334597,9
91380,CC1CC2CC(O)C2C1,1.6636,84.53,-0.2511,0.0681,0.3192,0.207342,34.892,-388.297897,-388.289117,-388.288173,-388.331192,9
91381,CC1CC2CC(O)C2O1,2.4545,77.41,-0.234,0.0643,0.2983,0.183323,33.339,-424.219944,-424.211406,-424.210462,-424.252929,9
91382,CC1CC2CC(O)CC12,1.768,83.85,-0.2544,0.0614,0.3159,0.207418,34.918,-388.296042,-388.287246,-388.286302,-388.329207,9
91383,CC1CC2OC(C)CC12,1.4435,84.26,-0.2345,0.0703,0.3048,0.20697,34.558,-388.296162,-388.287379,-388.286435,-388.329709,9
91384,CC1CC2OC(C)OC12,0.8993,78.36,-0.2504,0.0814,0.3317,0.18259,33.08,-424.230746,-424.2221,-424.221156,-424.264293,9
91385,CC1OC2CC(C)CC12,1.6959,85.11,-0.2386,0.0787,0.3173,0.206845,34.551,-388.29989,-388.291043,-388.290098,-388.333504,9
91386,CC1OC2CC(C)OC12,1.3744,78.39,-0.248,0.0775,0.3254,0.182774,32.961,-424.227541,-424.21894,-424.217996,-424.261017,9
91387,CC1OC2CC(O)C2O1,1.7264,70.85,-0.2489,0.0692,0.3181,0.159404,31.473,-460.156883,-460.148693,-460.147749,-460.190248,9
91388,CC1OC2CC(O)CC12,2.5098,77.13,-0.2517,0.075,0.3267,0.184642,32.278,-424.23225,-424.224351,-424.223407,-424.264153,9
91389,OC1CC2CC(O)CC12,3.2174,76.65,-0.2372,0.0576,0.2948,0.185123,32.441,-424.231475,-424.223654,-424.222709,-424.263259,9
91390,CC1CC2CC(C1)C2=O,2.8552,81.78,-0.2302,-0.0057,0.2245,0.184568,32.117,-387.115605,-387.107588,-387.106644,-387.147873,9
91391,CC1CC2CC(O1)C2=O,2.6346,75.38,-0.234,-0.0215,0.2125,0.160058,30.912,-423.031973,-423.024137,-423.023192,-423.064105,9
91392,CC1CC2NC(C1)C2=O,1.728,78.34,-0.2371,-0.0098,0.2273,0.173301,31.352,-403.150215,-403.142257,-403.141312,-403.182641,9
91393,CC1CC2OC(C1)C2=O,2.1462,74.13,-0.2478,-0.0215,0.2264,0.160369,30.61,-423.03247,-423.024656,-423.023712,-423.064716,9
91394,CC1OC2CC(O1)C2=O,1.6783,68.69,-0.243,-0.0367,0.2063,0.135669,29.586,-458.952717,-458.945135,-458.944191,-458.984575,9
91395,CN1CC2NC(C1)C2=O,1.1227,75.2,-0.2098,-0.0086,0.2012,0.161483,30.541,-419.180112,-419.172308,-419.171364,-419.212219,9
91396,CN1CC2OC(C1)C2=O,1.6085,71.18,-0.212,-0.0229,0.1891,0.14831,29.984,-439.061097,-439.053313,-439.052369,-439.093273,9
91397,OC1CC2CC(C1)C2=O,2.1237,74.12,-0.2365,-0.0159,0.2206,0.160559,31.207,-423.036011,-423.027939,-423.026995,-423.068711,9
91398,OC1CC2NC(C1)C2=O,1.0873,71.15,-0.2477,-0.0203,0.2274,0.150403,29.358,-439.08211,-439.074842,-439.073898,-439.113681,9
91399,OC1CC2OC(C1)C2=O,0.3618,67.02,-0.258,-0.0309,0.2271,0.13732,28.832,-458.962231,-458.955022,-458.954078,-458.993754,9
91400,CC1CC2CC(C1)C=C2,0.1208,88.7,-0.2309,0.0222,0.2531,0.209855,32.39,-351.185106,-351.177478,-351.176533,-351.216569,9
91401,CC1CC2CC(O1)C=C2,1.3346,81.89,-0.2386,0.0078,0.2464,0.185579,31.093,-387.106608,-387.099177,-387.098233,-387.137951,9
91402,CC1CC2OC(C1)C=C2,1.5728,81.55,-0.2346,0.0128,0.2473,0.185457,31.12,-387.108833,-387.101379,-387.100435,-387.140215,9
91403,CC1CC2OC(O1)C=C2,2.1734,74.37,-0.2509,0.0008,0.2516,0.161431,29.626,-423.035319,-423.028125,-423.027181,-423.066538,9
91404,CC1OC2CC(O1)C=C2,1.5321,74.73,-0.2529,-0.0075,0.2453,0.161534,29.653,-423.032099,-423.024916,-423.023972,-423.06325,9
91405,OC1CC2CC(C1)C=C2,1.3228,81.45,-0.2317,0.0184,0.2501,0.186319,31.255,-387.109188,-387.101776,-387.100832,-387.140501,9
91406,OC1CC2OC(C1)C=C2,2.3427,74.39,-0.2372,0.0087,0.2459,0.161884,29.976,-423.03253,-423.025297,-423.024353,-423.063757,9
91407,CC1CC2CC(C2)C1=O,2.9661,81.58,-0.2315,-0.0052,0.2263,0.184667,31.907,-387.118025,-387.110039,-387.109095,-387.150418,9
91408,CC1CC2CC(O2)C1=O,2.9149,74.01,-0.2272,-0.0211,0.2061,0.160648,30.448,-423.0369,-423.029089,-423.028145,-423.069464,9
91409,CC1NC2CC(C2)C1=O,3.1495,78.59,-0.2245,-0.0095,0.215,0.172967,31.566,-403.155523,-403.147591,-403.146647,-403.187976,9
91410,CC1OC2CC(C2)C1=O,2.3336,75.0,-0.2383,-0.016,0.2222,0.160084,30.747,-423.036401,-423.02856,-423.027616,-423.068866,9
91411,CN1CC2CC(C2)C1=O,3.6982,79.57,-0.2334,0.0344,0.2678,0.173841,30.721,-403.184659,-403.17677,-403.175825,-403.216937,9
91412,CN1CC2CC(O2)C1=O,3.8853,72.05,-0.2327,0.0156,0.2483,0.149644,29.364,-439.102315,-439.094621,-439.093676,-439.134488,9
91413,OC1CC2CC(C2)C1=O,3.1989,74.49,-0.246,-0.0193,0.2267,0.161573,30.147,-423.044368,-423.036955,-423.036011,-423.076031,9
91414,OC1CC2CC(O2)C1=O,3.4282,67.46,-0.2425,-0.034,0.2086,0.137291,28.871,-458.962729,-458.955453,-458.954509,-458.994351,9
91415,CC1C2CC(C2)CC1O,1.3698,84.16,-0.2526,0.0723,0.325,0.208482,34.263,-388.288849,-388.280489,-388.279545,-388.321192,9
91416,CC1C2CC(CC1O)O2,1.8085,76.98,-0.2328,0.0677,0.3004,0.184295,32.798,-424.218476,-424.210373,-424.209429,-424.250534,9
91417,CC1CC2CC(C2)C1C,0.1412,91.15,-0.2702,0.0758,0.346,0.232058,35.386,-352.363331,-352.354829,-352.353884,-352.395687,9
91418,CC1CC2CC(C2)C1O,1.6215,84.01,-0.2532,0.0661,0.3193,0.208337,34.311,-388.292166,-388.283799,-388.282855,-388.324486,9
91419,CC1CC2CC(O2)C1C,1.678,84.07,-0.2347,0.0796,0.3143,0.207909,33.992,-388.292302,-388.283984,-388.283039,-388.324551,9
91420,CC1CC2CC(O2)C1O,2.464,76.88,-0.2417,0.0762,0.318,0.184932,32.211,-424.223113,-424.215263,-424.214319,-424.254977,9
91421,CC1OC2CC(C2)C1C,1.3097,84.4,-0.2324,0.0791,0.3115,0.20748,34.252,-388.282408,-388.274002,-388.273058,-388.315005,9
91422,CC1OC2CC(C2)C1O,1.4956,77.46,-0.2354,0.0694,0.3048,0.183865,33.094,-424.213772,-424.205598,-424.204654,-424.245976,9
91423,CC1OC2CN(C2)C1C,0.257,81.16,-0.2097,0.076,0.2857,0.195741,33.444,-404.310822,-404.302554,-404.30161,-404.343382,9
91424,OC1CC2CC(C2)C1O,2.7108,76.72,-0.2472,0.059,0.3062,0.185238,32.458,-424.219601,-424.211755,-424.210811,-424.251495,9
91425,OC1CC2CC(O2)C1O,3.7451,69.99,-0.2438,0.0682,0.312,0.161165,31.164,-460.142494,-460.134823,-460.133879,-460.174248,9
91426,CC1CC2CC(C2)C=C1,0.3346,90.35,-0.2293,0.021,0.2503,0.208859,33.242,-351.156583,-351.148553,-351.147609,-351.188633,9
91427,CC1CC2CC(O2)C=C1,1.8218,82.94,-0.2325,0.0047,0.2372,0.184747,31.754,-387.082923,-387.075117,-387.074173,-387.114905,9
91428,CC1OC2CC(C2)C=C1,1.0948,83.79,-0.2346,0.0134,0.248,0.184143,32.13,-387.077922,-387.070047,-387.069103,-387.109915,9
91429,OC1CC2CC(C2)C=C1,1.3156,82.79,-0.2352,0.016,0.2512,0.185184,32.156,-387.079914,-387.072084,-387.071139,-387.111816,9
91430,OC1CC2CC(O2)C=C1,2.6968,75.4,-0.2365,-0.0013,0.2351,0.161025,30.674,-423.005321,-422.997718,-422.996774,-423.037118,9
91431,CC1CC2CC(C=O)C12,2.7683,82.16,-0.2408,-0.0238,0.2171,0.182265,33.093,-387.071354,-387.062608,-387.061664,-387.105792,9
91432,CC1CC2CC(C=O)N12,3.1268,79.89,-0.2174,-0.0337,0.1838,0.170466,32.417,-403.103741,-403.095168,-403.094224,-403.137375,9
91433,CC1CC2CN(C=O)C12,4.2747,81.02,-0.2378,0.0267,0.2645,0.17156,31.953,-403.148924,-403.140365,-403.139421,-403.182772,9
91434,CC1CC2OC(C=O)C12,3.7287,75.21,-0.243,-0.0265,0.2164,0.158212,31.47,-422.995154,-422.986737,-422.985793,-423.028713,9
91435,CC1OC2CC(C=O)C12,2.2133,75.04,-0.2437,-0.027,0.2167,0.158131,31.585,-422.999624,-422.991161,-422.990217,-423.033153,9
91436,CC1OC2CN(C=O)C12,3.5498,74.08,-0.247,0.0194,0.2664,0.147406,30.456,-439.073045,-439.064746,-439.063801,-439.106717,9
91437,CN1CC2NC(C=O)C12,3.6211,76.63,-0.2128,-0.0206,0.1921,0.158622,31.935,-419.151059,-419.142421,-419.141477,-419.184987,9
91438,CN1CC2OC(C=O)C12,3.3856,72.61,-0.2233,-0.0277,0.1956,0.145997,30.909,-439.032728,-439.024241,-439.023297,-439.066447,9
91439,OC1CC2CC(C=O)C12,3.0251,75.35,-0.2432,-0.0329,0.2104,0.159461,31.089,-423.003978,-422.995916,-422.994972,-423.036774,9
91440,OC1CC2CN(C=O)C12,3.555,73.73,-0.2483,0.015,0.2633,0.148381,30.438,-439.074612,-439.066513,-439.065568,-439.107847,9
91441,OC1CC2OC(C=O)C12,2.9567,67.84,-0.2511,-0.0396,0.2115,0.135091,29.862,-458.924332,-458.916344,-458.9154,-458.957553,9
91442,OC1CN2CC(C=O)C12,1.844,72.01,-0.2189,-0.0408,0.1782,0.147866,30.128,-439.036525,-439.028605,-439.027661,-439.069229,9
91443,CC12CC(CC1O)C2=O,2.901,75.17,-0.2334,-0.0027,0.2307,0.159191,32.711,-423.036155,-423.027699,-423.026755,-423.068774,9
91444,CC12NC(CC1O)C2=O,1.4627,71.9,-0.2419,-0.0094,0.2324,0.148354,31.484,-439.079173,-439.071082,-439.070138,-439.111512,9
91445,CC12OC(CC1O)C2=O,1.3736,68.05,-0.2511,-0.0221,0.229,0.135133,31.043,-458.957627,-458.949543,-458.948598,-458.99004,9
91446,CC1CC2CC1(C)C2=O,2.8745,81.96,-0.2278,0.0013,0.2291,0.182933,33.852,-387.109887,-387.101247,-387.100302,-387.14259500000003,9
91447,CC1CC2CC1(O)C2=O,2.0828,74.78,-0.2338,-0.0075,0.2264,0.159345,32.668,-423.035656,-423.027264,-423.026319,-423.068178,9
91448,CC1CC2NC1(C)C2=O,1.8804,79.0,-0.2334,0.0027,0.2361,0.171568,33.123,-403.151205,-403.142684,-403.14174,-403.183848,9
91449,CC1CC2OC1(C)C2=O,2.5136,74.99,-0.2431,-0.0098,0.2333,0.158434,32.602,-423.03117,-423.022668,-423.021724,-423.063916,9
91450,CC1OC2CC1(C)C2=O,2.7936,75.27,-0.2249,-0.0162,0.2087,0.158337,32.673,-423.024931,-423.016437,-423.015493,-423.057581,9
91451,CC1OC2CC1(O)C2=O,1.8338,68.19,-0.2302,-0.0255,0.2047,0.134704,31.494,-458.948531,-458.940287,-458.939343,-458.98099,9
91452,CN1CC2CC1(C)C2=O,3.1917,79.2,-0.2088,-0.0047,0.2041,0.170745,33.167,-403.136868,-403.12834,-403.127396,-403.169473,9
91453,OC1CC2CC1(O)C2=O,4.3905,67.98,-0.2351,-0.0072,0.2279,0.135896,31.253,-458.959867,-458.951903,-458.950959,-458.991944,9
91454,CC12CC(CC1O)C=C2,1.4202,81.75,-0.2332,0.0186,0.2518,0.184211,33.141,-387.10294,-387.094929,-387.093985,-387.134699,9
91455,CC12OC(CC1O)C=C2,1.6247,74.2,-0.2381,0.005,0.243,0.160395,31.411,-423.029369,-423.021721,-423.020777,-423.060969,9
91456,CC1CC2CC1(C)C=C2,0.2274,88.84,-0.2302,0.0244,0.2546,0.20791,34.247,-351.176176,-351.168013,-351.167069,-351.207978,9
91457,CC1CC2CC1(O)C=C2,1.1902,81.58,-0.2353,0.0161,0.2514,0.184311,33.104,-387.103031,-387.095119,-387.094175,-387.134634,9
91458,CC1CC2OC1(C)C=C2,1.4887,81.46,-0.2417,0.0146,0.2562,0.183657,32.902,-387.102185,-387.094217,-387.093273,-387.13393,9
91459,CC1OC2CC1(C)C=C2,1.4199,81.91,-0.2345,0.0114,0.2459,0.183597,32.939,-387.099057,-387.091087,-387.090143,-387.130731,9
91460,CC1OC2CC1(O)C=C2,2.1401,74.8,-0.2369,0.0033,0.2402,0.159948,31.803,-423.024036,-423.016311,-423.015367,-423.055517,9
91461,CC1OC2OC1(C)C=C2,1.6857,74.43,-0.2425,0.0025,0.245,0.159282,31.562,-423.028886,-423.021111,-423.020167,-423.060496,9
91462,OC1CC2CC1(O)C=C2,2.6359,74.21,-0.2307,0.0159,0.2466,0.161133,31.53,-423.031811,-423.024283,-423.023339,-423.063134,9
91463,CC1CC2CC1(C2)C#C,0.691,88.74,-0.2518,0.0483,0.3001,0.183418,33.843,-349.922437,-349.914133,-349.913189,-349.954732,9
91464,CC1CC2CC1(C2)C#N,4.2411,83.01,-0.2984,0.0288,0.3272,0.173293,31.694,-366.030803,-366.02286,-366.021916,-366.062941,9
91465,CC1CC2CC1(N2)C#N,4.1391,79.69,-0.2523,0.0122,0.2645,0.161692,31.045,-382.065078,-382.05724,-382.056296,-382.097148,9
91466,CC1CC2CC1(O2)C#C,1.7403,81.3,-0.2477,0.0211,0.2688,0.158997,32.533,-385.841781,-385.833655,-385.832711,-385.873993,9
91467,CC1CC2CC1(O2)C#N,4.5874,75.7,-0.271,-0.0004,0.2706,0.148684,30.504,-401.946572,-401.938784,-401.93784,-401.978632,9
91468,CC1CN2CC1(C2)C#N,3.0669,79.25,-0.2478,0.0184,0.2662,0.161794,30.78,-382.056153,-382.048346,-382.047402,-382.088237,9
91469,CC1OC2CC1(C2)C#C,1.0584,81.62,-0.2422,0.0399,0.2821,0.159112,32.528,-385.842041,-385.833954,-385.833009,-385.874199,9
91470,CC1OC2CC1(C2)C#N,2.9421,76.12,-0.2601,0.0193,0.2794,0.148915,30.403,-401.948885,-401.941159,-401.940214,-401.980879,9
91471,CN1CC2CC1(C2)C#N,4.3218,80.01,-0.225,0.024,0.2489,0.161269,30.925,-382.056615,-382.048817,-382.047873,-382.088579,9
91472,NC1CC2CC1(N2)C#N,3.659,76.35,-0.2426,0.0096,0.2522,0.151162,30.383,-398.111828,-398.104224,-398.10328,-398.14368,9
91473,NC1CC2CC1(O2)C#N,3.8128,72.44,-0.246,-0.0032,0.2428,0.138089,29.878,-417.992564,-417.98499,-417.984046,-418.024436,9
91474,NC1CN2CC1(C2)C#N,3.3237,75.95,-0.2445,0.0191,0.2636,0.151064,30.208,-398.100956,-398.093317,-398.092373,-398.132868,9
91475,OC1CC2CC1(C2)C#C,1.8369,81.88,-0.2497,0.051,0.3007,0.159711,32.696,-385.846356,-385.83824,-385.837295,-385.878547,9
91476,OC1CC2CC1(C2)C#N,5.1536,76.25,-0.2779,0.0313,0.3092,0.149543,30.567,-401.954688,-401.946921,-401.945976,-401.986731,9
91477,OC1CC2CC1(N2)C#N,5.0116,72.67,-0.2613,0.0075,0.2687,0.138622,29.305,-417.991602,-417.984256,-417.983311,-418.023262,9
91478,OC1CC2CC1(O2)C#C,2.0376,74.33,-0.2472,0.0156,0.2628,0.1358,30.919,-421.767422,-421.759731,-421.758787,-421.799302,9
91479,OC1CC2CC1(O2)C#N,5.0462,68.8,-0.2693,-0.0061,0.2631,0.125467,28.889,-437.871242,-437.863895,-437.862951,-437.902951,9
91480,OC1CN2CC1(C2)C#C,1.9276,77.97,-0.231,0.0322,0.2632,0.148645,31.416,-401.875953,-401.868157,-401.867213,-401.907906,9
91481,OC1CN2CC1(C2)C#N,2.1567,72.46,-0.2507,0.0131,0.2639,0.138372,29.362,-417.982367,-417.974922,-417.973978,-418.01415,9
91482,CC1CC2CC1(C2)C=O,2.8359,82.63,-0.2434,-0.0216,0.2218,0.183577,32.548,-387.096711,-387.088411,-387.087467,-387.129595,9
91483,CC1CC2CC1(O2)C=O,2.5541,74.92,-0.2552,-0.0388,0.2164,0.158899,31.459,-423.018222,-423.010014,-423.00907,-423.051061,9
91484,CC1OC2CC1(C2)C=O,1.5912,75.73,-0.248,-0.0309,0.2171,0.159094,31.301,-423.01668,-423.008554,-423.00761,-423.049462,9
91485,OC1CC2CC1(C2)C=O,3.3329,75.38,-0.2426,-0.0235,0.219,0.159866,31.436,-423.022656,-423.014567,-423.013622,-423.055361,9
91486,OC1CC2CC1(O2)C=O,4.1122,68.27,-0.2513,-0.0329,0.2184,0.135674,29.777,-458.942537,-458.934803,-458.933859,-458.974946,9
91487,OC1CN2CC1(C2)C=O,3.1274,72.18,-0.2296,-0.0272,0.2024,0.148323,30.556,-439.048523,-439.040527,-439.039583,-439.081189,9
91488,CC1CC2CC11CCC21,0.1209,89.93,-0.2298,0.0826,0.3124,0.208543,32.584,-351.076876,-351.069278,-351.068333,-351.108227,9
91489,CC1CC2CC11COC21,1.7772,82.26,-0.2433,0.0568,0.3001,0.184338,31.154,-386.985965,-386.978538,-386.977594,-387.017271,9
91490,CC1CC2CC11OCC21,1.7704,82.13,-0.2357,0.0592,0.2949,0.184434,31.257,-386.983237,-386.975814,-386.97487,-387.014518,9
91491,CC1CC2OC11CCC21,1.8529,82.44,-0.2323,0.0587,0.291,0.183806,31.65,-386.989249,-386.981723,-386.980779,-387.020601,9
91492,CC1CC2OC11COC21,0.6507,75.22,-0.2479,0.0263,0.2742,0.159384,30.344,-422.892056,-422.884653,-422.883709,-422.923426,9
91493,CC1CN2CC11OCC21,0.8482,78.59,-0.2205,0.0369,0.2573,0.172387,30.796,-403.000726,-402.993317,-402.992373,-403.032026,9
91494,CC1OC2CC11CCC21,1.5945,82.8,-0.2285,0.0707,0.2992,0.18417,31.312,-386.999012,-386.991595,-386.99065,-387.030269,9
91495,CC1OC2CC11COC21,2.3311,75.22,-0.2335,0.0439,0.2773,0.159938,29.868,-422.907218,-422.899994,-422.89905,-422.938387,9
91496,CC1OC2CC11OCC21,0.9008,75.24,-0.2395,0.044,0.2835,0.159949,30.014,-422.903605,-422.896356,-422.895412,-422.934794,9
91497,CN1CC2CC11COC21,2.3764,79.58,-0.2018,0.0567,0.2585,0.172066,30.405,-403.016913,-403.009562,-403.008618,-403.048172,9
91498,OC1CC2CC11CCC21,1.2548,82.98,-0.2344,0.0731,0.3075,0.184834,31.433,-387.002603,-386.995234,-386.99429,-387.033775,9
91499,OC1CC2CC11COC21,1.362,75.29,-0.2463,0.0552,0.3015,0.16069,29.982,-422.91173,-422.904531,-422.903586,-422.942874,9
91500,OC1CC2CC11OCC21,1.2875,74.94,-0.2365,0.0499,0.2863,0.160874,29.984,-422.909732,-422.902614,-422.90167,-422.940749,9
91501,OC1CC2NC11COC21,2.3743,72.11,-0.2381,0.0336,0.2717,0.149231,29.152,-438.943911,-438.93695,-438.936006,-438.974872,9
91502,OC1CC2OC11CCC21,2.245,75.27,-0.2418,0.0492,0.291,0.160757,29.93,-422.91681,-422.909777,-422.908833,-422.94774,9
91503,OC1CC2OC11CNC21,2.4691,72.03,-0.2414,0.03,0.2714,0.149201,29.241,-438.946395,-438.939436,-438.938491,-438.977326,9
91504,OC1CC2OC11COC21,1.1494,68.2,-0.2533,0.016,0.2693,0.136177,28.735,-458.818555,-458.8116,-458.810656,-458.84955,9
91505,OC1CN2CC11OCC21,1.095,71.5,-0.224,0.0308,0.2548,0.148678,29.582,-438.927256,-438.92015,-438.919206,-438.95827,9
91506,CC(=O)C12CC1CC2O,3.7057,76.91,-0.2361,-0.0106,0.2255,0.15766,33.914,-423.020076,-423.010992,-423.010048,-423.054088,9
91507,CC(=O)C12CN1CC2O,1.2844,72.91,-0.2431,-0.0262,0.2168,0.146082,32.998,-439.056833,-439.047878,-439.046934,-439.090735,9
91508,CC(=O)C12NC1CC2O,1.9625,73.4,-0.246,-0.0291,0.2169,0.146667,32.67,-439.063822,-439.055048,-439.054104,-439.097555,9
91509,CC(=O)C12OC1CC2O,3.174,69.38,-0.2511,-0.033,0.2182,0.133339,32.298,-458.942045,-458.9332,-458.932256,-458.976064,9
91510,CC1CC2CC12C(C)=O,2.8781,83.69,-0.2356,-0.0105,0.2251,0.18109,35.243,-387.094134,-387.084762,-387.083818,-387.128374,9
91511,CC1CC2CC12C(N)=O,3.4374,79.73,-0.2393,0.0264,0.2657,0.171009,34.79,-403.164782,-403.155671,-403.154727,-403.198491,9
91512,CC1CC2NC12C(C)=O,2.7608,80.83,-0.2326,-0.0222,0.2104,0.1698,34.35,-403.135911,-403.126706,-403.125762,-403.169913,9
91513,CC1CC2NC12C(N)=O,3.4152,76.65,-0.2297,0.0149,0.2447,0.159609,34.015,-419.206593,-419.197566,-419.196622,-419.240215,9
91514,CC1CC2OC12C(C)=O,2.0796,76.62,-0.2487,-0.0273,0.2215,0.156588,33.862,-423.017782,-423.008527,-423.007583,-423.052093,9
91515,CC1CC2OC12C(N)=O,2.2435,72.48,-0.2497,0.0082,0.2579,0.146685,33.278,-439.090607,-439.081745,-439.0808,-439.124161,9
91516,CC1CN2CC12C(C)=O,2.2967,79.82,-0.2382,-0.0217,0.2165,0.169515,34.357,-403.130761,-403.121528,-403.120583,-403.164806,9
91517,CC1CN2CC12C(N)=O,2.3099,75.54,-0.2403,0.0188,0.2591,0.159816,33.483,-419.202954,-419.19416,-419.193215,-419.236388,9
91518,CC1[NH2+]C2CC12C([O-])=O,13.0545,73.28,-0.1777,-0.0089,0.1689,0.147707,32.047,-439.027794,-439.019214,-439.01827,-439.061354,9
91519,CC1OC2CC12C(C)=O,2.1393,76.61,-0.2426,-0.0188,0.2238,0.156756,33.817,-423.012073,-423.00295,-423.002006,-423.046126,9
91520,CC1OC2CC12C(N)=O,3.2184,72.55,-0.2443,0.0179,0.2622,0.146453,33.496,-439.082129,-439.073162,-439.072218,-439.115892,9
91521,CN1CC2CC12C(C)=O,2.7903,80.72,-0.2182,-0.0138,0.2044,0.169104,34.415,-403.126429,-403.117169,-403.116225,-403.160532,9
91522,CN1CC2CC12C(N)=O,3.305,76.78,-0.2235,0.0214,0.2449,0.159554,33.502,-419.200175,-419.191444,-419.1905,-419.233304,9
91523,C[NH+]1CC2CC12C([O-])=O,4.8799,72.63,-0.244,0.0033,0.2473,0.147702,31.465,-439.079269,-439.070961,-439.070016,-439.112149,9
91524,NC(=O)C12CC1CC2O,3.792,72.86,-0.2389,0.0268,0.2657,0.14787,33.104,-439.091431,-439.082742,-439.081798,-439.124915,9
91525,NC(=O)C12CN1CC2O,1.8208,68.69,-0.2466,0.0136,0.2601,0.136275,32.175,-455.129488,-455.120967,-455.120023,-455.162746,9
91526,NC(=O)C12NC1CC2O,1.8216,69.27,-0.244,0.0071,0.2511,0.136706,32.105,-455.134974,-455.126488,-455.125544,-455.168438,9
91527,NC(=O)C12OC1CC2O,2.4209,65.14,-0.247,0.0008,0.2478,0.123688,31.433,-475.010481,-475.00207,-475.001125,-475.043916,9
91528,[NH3+]C1CC2CC12C([O-])=O,5.6152,72.35,-0.2515,0.0169,0.2684,0.148965,31.787,-439.090101,-439.081807,-439.080862,-439.123098,9
91529,[NH3+]C1CC2NC12C([O-])=O,4.5359,69.21,-0.248,0.0008,0.2488,0.137665,30.866,-455.130093,-455.121953,-455.121009,-455.163083,9
91530,[NH3+]C1CC2OC12C([O-])=O,5.7264,65.25,-0.2557,-0.0067,0.249,0.124598,30.221,-475.007904,-474.999867,-474.998922,-475.040743,9
91531,[NH3+]C1CN2CC12C([O-])=O,6.3964,69.03,-0.2523,0.0043,0.2566,0.137179,30.975,-455.121864,-455.113689,-455.112745,-455.154807,9
91532,CC1CC2CC12C1CC1,0.3447,89.69,-0.2332,0.0915,0.3247,0.206249,35.098,-351.118573,-351.109655,-351.108711,-351.152345,9
91533,CC1CC2CC12C1CO1,1.4996,82.66,-0.2435,0.0799,0.3233,0.182331,33.355,-387.042437,-387.033793,-387.032849,-387.075789,9
91534,CC1CC2CC12N1CC1,0.8607,86.59,-0.2165,0.0909,0.3074,0.194162,34.28,-367.150624,-367.141857,-367.140913,-367.18435,9
91535,CC1CC2NC12C1CN1,1.8098,82.71,-0.2261,0.0671,0.2931,0.183806,33.29,-383.198738,-383.190125,-383.189181,-383.23229,9
91536,CC1CC2NC12C1CO1,0.9783,79.47,-0.2263,0.0731,0.2994,0.170751,32.645,-403.08184,-403.073299,-403.072355,-403.115183,9
91537,CC1CC2OC12C1CC1,1.7138,82.56,-0.2381,0.0843,0.3224,0.182099,33.58,-387.047499,-387.038847,-387.03790300000003,-387.080827,9
91538,CC1CC2OC12C1CN1,2.2305,78.83,-0.2384,0.0697,0.3081,0.171035,32.551,-403.086985,-403.078482,-403.077538,-403.120261,9
91539,CC1CC2OC12C1CO1,0.4979,75.34,-0.2502,0.0655,0.3157,0.157895,31.977,-422.96682,-422.958338,-422.957394,-423.00022,9
91540,CC1CN2CC12C1CN1,1.639,82.36,-0.2344,0.0641,0.2985,0.183708,33.119,-383.196533,-383.187914,-383.186969,-383.23024,9
91541,CC1CN2CC12C1CO1,2.6755,78.43,-0.2329,0.0745,0.3074,0.170746,32.373,-403.079383,-403.070865,-403.06992,-403.112765,9
91542,CC1OC2CC12C1CC1,1.8028,82.22,-0.2235,0.0854,0.3089,0.182092,33.628,-387.037246,-387.028589,-387.027645,-387.070857,9
91543,CC1OC2CC12C1CO1,2.4391,75.32,-0.2336,0.0702,0.3037,0.158041,31.928,-422.959573,-422.951153,-422.950209,-422.992868,9
91544,CC1OC2CC12N1CC1,2.2182,79.22,-0.2275,0.0828,0.3104,0.169912,32.878,-403.068111,-403.059582,-403.058638,-403.101597,9
91545,OC1CC2CC12C1CC1,1.3326,82.84,-0.2378,0.0784,0.3161,0.182752,33.827,-387.044307,-387.035624,-387.03468,-387.07806,9
91546,OC1CC2CC12C1CN1,2.122,79.24,-0.2338,0.0717,0.3055,0.171751,32.775,-403.084641,-403.076121,-403.075176,-403.118386,9
91547,OC1CC2CC12C1CO1,0.9953,75.82,-0.2474,0.0713,0.3187,0.158918,32.054,-422.969191,-422.960822,-422.959877,-423.002308,9
91548,OC1CC2CC12N1CC1,0.4888,79.86,-0.2133,0.0775,0.2907,0.170813,32.959,-403.076265,-403.067748,-403.066804,-403.109923,9
91549,OC1CC2NC12C1CC1,2.7054,78.97,-0.2279,0.0703,0.2982,0.171834,32.569,-403.087871,-403.079542,-403.078598,-403.121515,9
91550,OC1CC2NC12C1CN1,2.958,75.15,-0.2409,0.0699,0.3108,0.160904,31.436,-419.126634,-419.118485,-419.11754,-419.160257,9
91551,OC1CC2NC12C1CO1,2.5047,72.11,-0.2381,0.0655,0.3036,0.147857,30.837,-439.010932,-439.002886,-439.001942,-439.043845,9
91552,OC1CC2OC12C1CC1,1.8908,75.31,-0.242,0.0766,0.3186,0.159007,31.929,-422.973633,-422.965409,-422.964464,-423.006711,9
91553,OC1CC2OC12C1CN1,2.7708,71.59,-0.2432,0.0593,0.3025,0.147868,30.935,-439.012326,-439.004239,-439.003295,-439.045373,9
91554,OC1CC2OC12C1CO1,1.2212,68.13,-0.2536,0.0582,0.3118,0.134903,30.262,-458.893939,-458.885923,-458.884979,-458.926903,9
91555,OC1CN2CC12C1CC1,1.7986,79.25,-0.23,0.0649,0.2949,0.171154,32.944,-403.082392,-403.073834,-403.07289,-403.11602,9
91556,OC1CN2CC12C1CN1,0.7722,75.5,-0.2405,0.0511,0.2916,0.160186,31.841,-419.121829,-419.113475,-419.112531,-419.15534,9
91557,OC1CN2CC12C1CO1,1.1456,71.33,-0.2441,0.0578,0.3019,0.147315,31.066,-439.004715,-438.996505,-438.995561,-439.037852,9
91558,CC1CC2CC12CC#C,0.6407,87.72,-0.247,0.0522,0.2992,0.181202,35.68,-349.898366,-349.889095,-349.888151,-349.9324,9
91559,CC1CC2CC12CC#N,3.9551,82.75,-0.2667,0.0327,0.2993,0.171001,33.551,-366.007443,-365.998553,-365.997609,-366.041339,9
91560,CC1CC2NC12CC#C,1.76,84.36,-0.2263,0.0457,0.272,0.169714,34.922,-365.938091,-365.928951,-365.928007,-365.972082,9
91561,CC1CC2NC12CC#N,4.5089,79.51,-0.241,0.0252,0.2662,0.159474,32.82,-382.045872,-382.037113,-382.036169,-382.07968,9
91562,CC1CC2OC12CC#C,1.9726,80.41,-0.2514,0.0466,0.298,0.156853,34.268,-385.823992,-385.814922,-385.813977,-385.857927,9
91563,CC1CC2OC12CC#N,4.6955,75.53,-0.2668,0.0257,0.2925,0.146618,32.164,-401.93161,-401.922913,-401.921969,-401.965406,9
91564,CC1CN2CC12CC#N,2.8662,78.77,-0.2487,0.025,0.2737,0.159423,32.636,-382.04581,-382.037053,-382.036109,-382.079753,9
91565,CC1OC2CC12CC#C,1.3012,80.28,-0.2331,0.0457,0.2788,0.156932,34.24,-385.816255,-385.807213,-385.806269,-385.850232,9
91566,CC1OC2CC12CC#N,2.8403,75.5,-0.2475,0.0254,0.2729,0.14663,32.163,-401.924412,-401.915726,-401.914782,-401.958288,9
91567,CN1CC2CC12CC#N,4.0148,79.84,-0.2215,0.0306,0.2521,0.159097,32.739,-382.039661,-382.030897,-382.029953,-382.073389,9
91568,OC1CC2CC12CC#C,1.8271,81.09,-0.2445,0.0534,0.2979,0.157543,34.483,-385.822894,-385.813816,-385.812871,-385.856971,9
91569,OC1CC2CC12CC#N,3.762,75.79,-0.2641,0.0251,0.2891,0.14763,32.122,-401.934017,-401.925442,-401.924497,-401.967726,9
91570,OC1CC2NC12CC#C,2.7496,77.14,-0.2387,0.043,0.2818,0.146631,33.216,-401.866012,-401.857317,-401.856373,-401.899723,9
91571,OC1CC2NC12CC#N,5.3139,72.37,-0.2526,0.0223,0.2748,0.13637,31.131,-417.973157,-417.964841,-417.963897,-418.006658,9
91572,OC1CC2OC12CC#C,2.1828,73.33,-0.2493,0.0447,0.2941,0.133664,32.66,-421.749653,-421.740984,-421.74004,-421.783367,9
91573,OC1CC2OC12CC#N,2.9749,68.14,-0.2662,0.0222,0.2885,0.123503,30.508,-437.858286,-437.850029,-437.849085,-437.891785,9
91574,OC1CN2CC12CC#C,1.4929,76.87,-0.2399,0.0369,0.2768,0.14615,33.396,-401.863536,-401.854688,-401.853744,-401.897419,9
91575,OC1CN2CC12CC#N,1.9962,71.95,-0.2549,0.0171,0.272,0.135897,31.301,-417.971154,-417.962685,-417.961741,-418.004905,9
91576,CC1CC2CC12CC=O,2.6123,83.27,-0.239,-0.0201,0.2189,0.181107,34.491,-387.077082,-387.067808,-387.066864,-387.111853,9
91577,CC1CC2CC12NC=O,3.5674,80.4,-0.2386,0.0283,0.2669,0.170857,33.657,-403.149051,-403.140088,-403.139144,-403.183291,9
91578,CC1CC2CC12OC=N,3.2006,81.63,-0.2531,0.0227,0.2758,0.170108,33.714,-403.117917,-403.108906,-403.107962,-403.152032,9
91579,CC1CC2CC12OC=O,3.8788,76.63,-0.2631,0.0042,0.2673,0.157907,32.711,-423.021005,-423.012188,-423.011244,-423.054853,9
91580,CC1CC2NC12CC=O,2.734,79.9,-0.2303,-0.0268,0.2035,0.169599,33.771,-403.116643,-403.107495,-403.106551,-403.151336,9
91581,CC1CC2OC12CC=O,2.7923,75.92,-0.2472,-0.0273,0.2199,0.156797,33.09,-423.002989,-422.993917,-422.992973,-423.037675,9
91582,CC1CN2CC12CC=O,2.721,79.09,-0.2347,-0.0239,0.2108,0.169494,33.632,-403.115602,-403.106443,-403.105499,-403.150319,9
91583,CC1OC2CC12CC=O,1.9562,75.98,-0.2349,-0.0275,0.2074,0.156812,33.082,-422.99465,-422.985602,-422.984657,-423.0294,9
91584,CC1OC2CC12NC=O,2.9978,73.03,-0.2326,0.0199,0.2524,0.146465,32.288,-439.065785,-439.057035,-439.05609,-439.099867,9
91585,CC1OC2CC12OC=N,2.8004,74.3,-0.2419,0.014,0.2559,0.145742,32.343,-439.033226,-439.024439,-439.023495,-439.0672,9
91586,CC1OC2CC12OC=O,2.5674,69.42,-0.2496,-0.0054,0.2442,0.133487,31.36,-458.935793,-458.927185,-458.926241,-458.96954,9
91587,OC1CC2CC12CC=O,3.986,76.33,-0.2373,-0.0147,0.2226,0.157549,33.27,-423.002705,-422.993649,-422.992705,-423.037393,9
91588,OC1CC2CC12NC=O,4.5589,73.23,-0.2448,0.0149,0.2597,0.147983,31.772,-439.079486,-439.071157,-439.070213,-439.112557,9
91589,OC1CC2CC12OC=N,3.4095,74.71,-0.2545,0.0246,0.2791,0.14656,32.479,-439.043784,-439.034961,-439.034017,-439.078001,9
91590,OC1CC2CC12OC=O,4.3941,69.76,-0.2664,0.0057,0.2721,0.134272,31.509,-458.946669,-458.938018,-458.937073,-458.980718,9
91591,OC1CC2NC12CC=O,3.2002,72.4,-0.2394,-0.0264,0.213,0.146605,32.026,-439.045635,-439.036942,-439.035998,-439.080021,9
91592,OC1CC2OC12CC=O,3.628,68.65,-0.2502,-0.0269,0.2233,0.133617,31.481,-458.928921,-458.920285,-458.919341,-458.963153,9
91593,OC1CN2CC12CC=O,2.3579,72.83,-0.2442,-0.0245,0.2197,0.145952,32.375,-439.040164,-439.031247,-439.030303,-439.074727,9
91594,CC1CC2CC(=O)C1O2,2.6062,73.33,-0.232,-0.0193,0.2127,0.160884,30.214,-423.061773,-423.05416,-423.053216,-423.093817,9
91595,CC1CC2CC1C(=N)O2,3.1106,78.84,-0.2518,0.0334,0.2852,0.174173,30.473,-403.186966,-403.179477,-403.178533,-403.218647,9
91596,CC1CC2CC1C(=O)C2,2.971,80.83,-0.2297,-0.0085,0.2212,0.185083,31.525,-387.140366,-387.132613,-387.131669,-387.172374,9
91597,CC1CC2CC1C(=O)N2,3.7716,77.47,-0.2319,0.0319,0.2638,0.174426,30.796,-403.207641,-403.200078,-403.199134,-403.239341,9
91598,CC1CC2CC1C(=O)O2,4.3662,73.63,-0.2576,0.0166,0.2742,0.162043,29.503,-423.088788,-423.08145,-423.080505,-423.120397,9
91599,CC1CC2OC1C(=N)O2,2.6463,71.0,-0.263,0.021,0.284,0.150106,28.999,-439.111954,-439.104665,-439.103721,-439.14358,9
91600,CC1CC2OC1C(=O)O2,3.7453,65.93,-0.2619,0.0033,0.2652,0.137914,28.061,-459.01237,-459.005216,-459.004272,-459.043945,9
91601,CC1CN2CC1C(=O)C2,2.2874,77.0,-0.215,-0.0148,0.2002,0.1736,30.602,-403.168662,-403.161068,-403.160124,-403.20054,9
91602,CC1OC2CC(=O)C1O2,1.1677,66.58,-0.2441,-0.0285,0.2156,0.136648,28.729,-458.988326,-458.980991,-458.980047,-459.020083,9
91603,CC1OC2CC1C(=N)O2,2.2895,71.72,-0.2616,0.0239,0.2855,0.15004,28.972,-439.115421,-439.108196,-439.107251,-439.146912,9
91604,CC1OC2CC1C(=O)C2,2.2141,74.16,-0.2391,-0.0168,0.2222,0.160696,30.219,-423.063428,-423.055893,-423.054949,-423.095242,9
91605,CC1OC2CC1C(=O)O2,3.8132,66.61,-0.2675,0.0061,0.2737,0.137887,28.018,-459.016216,-459.009141,-459.008197,-459.047634,9
91606,CN1CC2CC1C(=N)O2,2.6064,76.3,-0.2158,0.0291,0.2449,0.162317,29.634,-419.217643,-419.210252,-419.209308,-419.249256,9
91607,CN1CC2CC1C(=O)N2,3.4236,75.07,-0.2061,0.0271,0.2332,0.162598,29.905,-419.238436,-419.230991,-419.230047,-419.27005,9
91608,CN1CC2CC1C(=O)O2,3.7132,71.15,-0.2193,0.0119,0.2312,0.150128,28.721,-439.118835,-439.111561,-439.110617,-439.150432,9
91609,OC1CC2CC(=O)C1N2,4.766,70.25,-0.2275,-0.0083,0.2192,0.150013,29.697,-439.101601,-439.09418,-439.093235,-439.133444,9
91610,OC1CC2CC(=O)C1O2,3.9719,66.6,-0.2307,-0.0163,0.2144,0.137259,28.993,-458.983682,-458.97634,-458.975396,-459.015499,9
91611,OC1CC2CC1C(=N)O2,3.1604,71.53,-0.2641,0.0184,0.2824,0.150812,29.042,-439.112959,-439.105853,-439.104908,-439.144285,9
91612,OC1CC2CC1C(=O)C2,4.2299,73.99,-0.2278,-0.0054,0.2223,0.161418,30.325,-423.063403,-423.055892,-423.054948,-423.095265,9
91613,OC1CC2CC1C(=O)N2,5.0483,70.74,-0.2298,0.0331,0.2629,0.150662,29.683,-439.129309,-439.121983,-439.121038,-439.16081,9
91614,OC1CC2CC1C(=O)O2,4.0558,66.39,-0.2691,0.0024,0.2715,0.13849,28.271,-459.013099,-459.006028,-459.005084,-459.04452,9
91615,OC1CC2OC1C(=N)O2,3.8615,64.38,-0.2629,0.0199,0.2827,0.126319,27.851,-475.031926,-475.024869,-475.023925,-475.063368,9
91616,OC1CC2OC1C(=O)O2,4.9567,59.27,-0.2619,0.0026,0.2645,0.114189,26.875,-494.93286,-494.925962,-494.925018,-494.964208,9
91617,OC1CN2CC1C(=O)C2,3.5156,70.23,-0.2136,-0.0121,0.2015,0.149893,29.406,-439.091166,-439.083831,-439.082887,-439.122844,9
91618,CC1=CC2CC(O)C1C2,1.3828,82.48,-0.2261,0.0213,0.2475,0.184929,32.474,-387.10794,-387.100027,-387.099083,-387.139838,9
91619,CC1=CC2CC(O)C1O2,1.9186,75.15,-0.2294,0.0223,0.2517,0.160452,31.347,-423.027312,-423.01941,-423.018466,-423.059321,9
91620,CC1CC2CC1C(C)=C2,0.2418,89.82,-0.2207,0.0305,0.2512,0.208141,33.893,-351.181333,-351.173043,-351.172099,-351.213558,9
91621,CC1CC2OC1C(C)=C2,1.6918,82.02,-0.2313,0.0202,0.2515,0.184016,32.54,-387.102447,-387.094314,-387.09337,-387.13466,9
91622,CC1OC2CC1C(C)=C2,1.6734,82.77,-0.2286,0.0171,0.2457,0.183829,32.565,-387.103725,-387.09566,-387.094716,-387.135781,9
91623,CC1OC2OC1C(C)=C2,2.1574,74.88,-0.2337,0.0072,0.2409,0.1597,31.154,-423.027642,-423.019749,-423.018804,-423.059677,9
91624,CC1CC2CC1C1CC21,0.1685,87.34,-0.2553,0.089,0.3443,0.210277,31.62,-351.164022,-351.156731,-351.155787,-351.195157,9
91625,CC1CC2CC1C1OC21,1.9663,79.47,-0.2522,0.0832,0.3355,0.186004,30.133,-387.090734,-387.083645,-387.082701,-387.121774,9
91626,CC1CC2OC1C1CC21,1.5497,80.05,-0.2542,0.0889,0.343,0.186001,30.26,-387.093577,-387.086431,-387.085486,-387.124707,9
91627,CC1CC2OC1C1NC21,2.9861,76.55,-0.2306,0.079,0.3096,0.174402,29.521,-403.127694,-403.120658,-403.119714,-403.15877,9
91628,CC1CC2OC1C1OC21,2.9964,72.32,-0.2509,0.078,0.3289,0.161704,28.719,-423.011015,-423.004078,-423.003134,-423.042057,9
91629,CC1OC2CC1C1CC21,1.384,80.37,-0.2343,0.0908,0.3251,0.185918,30.33,-387.086959,-387.07987,-387.078926,-387.117943,9
91630,CC1OC2CC1C1NC21,1.4827,76.76,-0.2336,0.0795,0.313,0.174495,29.54,-403.128404,-403.121438,-403.120494,-403.159322,9
91631,CC1OC2CC1C1OC21,1.2936,72.58,-0.2443,0.0849,0.3292,0.161686,28.805,-423.01182,-423.004938,-423.003994,-423.042716,9
91632,CC1OC2CC1N1CC21,1.7548,77.27,-0.2357,0.0964,0.3321,0.173985,29.542,-403.124354,-403.117376,-403.116432,-403.155254,9
91633,CC1OC2OC1C1CC21,1.7809,72.97,-0.2455,0.0909,0.3364,0.161869,28.763,-423.02031,-423.01343,-423.012486,-423.051226,9
91634,CC1OC2OC1C1NC21,2.7995,69.46,-0.2393,0.075,0.3143,0.150265,28.024,-439.053772,-439.047001,-439.046057,-439.084636,9
91635,CC1OC2OC1C1OC21,2.3685,65.26,-0.2561,0.0743,0.3304,0.137493,27.264,-458.935969,-458.929292,-458.928347,-458.9668,9
91636,OC1CC2CC1C1CC21,1.3757,80.18,-0.2478,0.0809,0.3287,0.186573,30.514,-387.0895,-387.082392,-387.081448,-387.120512,9
91637,OC1CC2CC1C1CN21,1.5996,76.5,-0.2341,0.0795,0.3136,0.174919,29.605,-403.127945,-403.121027,-403.120083,-403.158859,9
91638,OC1CC2CC1C1NC21,1.9345,76.51,-0.2242,0.0772,0.3014,0.175126,29.734,-403.131801,-403.124824,-403.12388,-403.162733,9
91639,OC1CC2CC1C1OC21,2.925,72.39,-0.2496,0.0703,0.3199,0.162259,29.02,-423.016161,-423.009264,-423.00832,-423.047084,9
91640,OC1CC2CC1N1CC21,2.7758,76.75,-0.2443,0.0893,0.3336,0.175233,29.136,-403.131823,-403.12513,-403.124186,-403.162449,9
91641,OC1CC2OC1C1CC21,1.9286,72.99,-0.2526,0.0711,0.3237,0.162295,29.145,-423.017842,-423.010886,-423.009942,-423.048847,9
91642,OC1CC2OC1C1NC21,3.202,69.42,-0.229,0.0654,0.2943,0.150688,28.404,-439.052275,-439.045436,-439.044492,-439.083214,9
91643,OC1CC2OC1C1OC21,3.6692,65.34,-0.2516,0.0591,0.3107,0.137959,27.6,-458.9354,-458.928668,-458.927724,-458.966299,9
91644,CC1(C)C2CC(O)C1O2,1.7094,77.45,-0.2437,0.0666,0.3103,0.18236,34.669,-424.204599,-424.195939,-424.194995,-424.237038,9
91645,CC1(C)C2CC1C(O)C2,1.3294,84.93,-0.2563,0.0791,0.3354,0.206591,35.979,-388.279572,-388.270726,-388.269781,-388.312182,9
91646,CC1(O)C2CC(O)C1O2,2.9583,70.33,-0.2437,0.0637,0.3074,0.158304,33.726,-460.127951,-460.119435,-460.11849,-460.16029,9
91647,CC1(O)C2CC1C(O)C2,3.2284,77.4,-0.2391,0.0617,0.3009,0.183588,34.231,-424.219878,-424.211626,-424.210682,-424.25178,9
91648,CC1CC2CC1C2(C)C,0.0428,92.02,-0.2721,0.0875,0.3596,0.230428,37.079,-352.35054,-352.341517,-352.340573,-352.383233,9
91649,CC1CC2CC1C2(C)O,1.4965,85.09,-0.2541,0.0729,0.3269,0.206616,35.989,-388.288312,-388.279525,-388.278581,-388.320703,9
91650,CC1CC2OC1C2(C)C,1.6351,84.52,-0.2406,0.0832,0.3238,0.206102,35.811,-388.277256,-388.268387,-388.267443,-388.309861,9
91651,CC1CC2OC1C2(C)O,1.8318,77.69,-0.2425,0.0679,0.3105,0.182081,34.841,-424.21304,-424.204289,-424.203344,-424.245551,9
91652,CC1OC2CC1C2(C)C,1.4888,85.11,-0.231,0.0905,0.3215,0.20617,35.727,-388.273011,-388.264235,-388.26329,-388.305489,9
91653,CC1OC2CC1C2(C)O,1.5554,77.7,-0.2345,0.0837,0.3181,0.182854,34.092,-424.211743,-424.203398,-424.202454,-424.243864,9
91654,CC1CC2CC1C21CC1,0.0923,89.29,-0.2634,0.0979,0.3613,0.207984,33.407,-351.134504,-351.126499,-351.125554,-351.166381,9
91655,CC1CC2CC1C21CO1,1.7068,81.9,-0.2542,0.093,0.3472,0.184196,31.724,-387.06314,-387.055392,-387.054448,-387.094873,9
91656,CC1CC2OC1C21CC1,1.6667,81.65,-0.2391,0.0834,0.3225,0.183664,32.172,-387.052918,-387.045023,-387.044079,-387.084844,9
91657,CC1CC2OC1C21CN1,1.4156,78.2,-0.2476,0.0687,0.3163,0.172508,31.237,-403.096106,-403.088378,-403.087433,-403.127908,9
91658,CC1CC2OC1C21CO1,0.2477,74.43,-0.2543,0.0783,0.3326,0.159886,30.455,-422.980321,-422.972697,-422.971753,-423.012087,9
91659,CC1OC2CC1C21CC1,1.5306,82.49,-0.2318,0.0957,0.3276,0.183591,32.143,-387.054242,-387.046395,-387.045451,-387.086057,9
91660,CC1OC2CC1C21CN1,1.6889,78.99,-0.2314,0.0823,0.3137,0.172546,31.154,-403.09771,-403.090074,-403.08913,-403.129334,9
91661,CC1OC2CC1C21CO1,2.6317,75.1,-0.2339,0.0803,0.3142,0.159716,30.464,-422.980207,-422.972639,-422.971695,-423.011839,9
91662,OC1CC2CC1C21CC1,1.7574,81.85,-0.2468,0.0826,0.3294,0.184657,32.052,-387.061215,-387.053548,-387.052603,-387.092823,9
91663,OC1CC2CC1C21CN1,3.0786,78.22,-0.2412,0.0721,0.3134,0.174021,30.618,-403.10753,-403.100247,-403.099303,-403.138778,9
91664,OC1CC2CC1C21CO1,2.9415,74.39,-0.2494,0.0812,0.3305,0.161039,30.185,-422.990877,-422.983568,-422.982624,-423.02222,9
91665,OC1CC2OC1C21CC1,1.8125,74.68,-0.2419,0.0683,0.3102,0.159938,31.042,-422.977219,-422.969507,-422.968562,-423.009055,9
91666,OC1CC2OC1C21CN1,2.1139,71.36,-0.245,0.0652,0.3102,0.148644,30.134,-439.017007,-439.009448,-439.008504,-439.048759,9
91667,OC1CC2OC1C21CO1,2.0497,66.99,-0.2463,0.0632,0.3095,0.136648,28.938,-458.906051,-458.89887,-458.897926,-458.937402,9
91668,CC1CC2CC1C2C#C,0.8651,88.89,-0.2475,0.0546,0.3021,0.183612,33.469,-349.917471,-349.909222,-349.908277,-349.949801,9
91669,CC1CC2CC1C2C#N,4.3863,83.2,-0.2947,0.0353,0.33,0.17346,31.306,-366.026533,-366.018657,-366.017713,-366.058691,9
91670,CC1CC2CN1C2C#N,4.7717,79.77,-0.2508,0.0189,0.2697,0.161641,30.559,-382.051538,-382.043816,-382.042872,-382.083533,9
91671,CC1CC2NC1C2C#N,5.6157,79.77,-0.2543,0.0351,0.2894,0.162082,30.571,-382.064416,-382.05663,-382.055686,-382.096565,9
91672,CC1CC2OC1C2C#C,1.8735,81.31,-0.249,0.0481,0.2971,0.159198,32.217,-385.836005,-385.827864,-385.82692,-385.868395,9
91673,CC1CC2OC1C2C#N,4.99,75.81,-0.269,0.0273,0.2963,0.148966,30.103,-401.943799,-401.936025,-401.935081,-401.976009,9
91674,CC1CN2CC1C2C#N,4.8578,79.46,-0.2491,0.0169,0.2659,0.161678,30.52,-382.049473,-382.041726,-382.040781,-382.081534,9
91675,CC1OC2CC1C2C#C,1.1929,82.08,-0.2351,0.0468,0.2819,0.159195,32.194,-385.83773,-385.829686,-385.828741,-385.869924,9
91676,CC1OC2CC1C2C#N,3.5185,76.55,-0.2593,0.0266,0.2859,0.148953,30.076,-401.945709,-401.938025,-401.93708,-401.977743,9
91677,CN1CC2CC1C2C#N,4.2475,80.49,-0.2234,0.0305,0.2539,0.1614,30.577,-382.055502,-382.047706,-382.046762,-382.087594,9
91678,OC1CC2CC1C2C#C,1.9964,81.66,-0.2477,0.0551,0.3028,0.160065,32.23,-385.843039,-385.83505,-385.834106,-385.875173,9
91679,OC1CC2CC1C2C#N,5.3572,76.06,-0.2785,0.0356,0.3141,0.149928,30.043,-401.952037,-401.944435,-401.943491,-401.983982,9
91680,OC1CC2NC1C2C#N,6.5595,72.66,-0.257,0.0352,0.2922,0.13845,29.35,-417.989048,-417.981521,-417.980577,-418.020995,9
91681,OC1CC2OC1C2C#C,2.3642,74.1,-0.2513,0.048,0.2993,0.135579,31.021,-421.760332,-421.752435,-421.751491,-421.792537,9
91682,OC1CC2OC1C2C#N,5.7835,68.7,-0.2712,0.0271,0.2984,0.125345,28.894,-437.868037,-437.860513,-437.859569,-437.900055,9
91683,OC1CN2CC1C2C#C,2.0519,77.94,-0.2267,0.0381,0.2648,0.148353,31.385,-401.867491,-401.859645,-401.858701,-401.899512,9
91684,OC1CN2CC1C2C#N,5.5769,72.36,-0.246,0.0174,0.2634,0.138086,29.291,-417.9744,-417.966919,-417.965975,-418.006242,9
91685,CC1CC2CC1C2C=O,3.1732,83.43,-0.2429,-0.0186,0.2243,0.183768,32.274,-387.093432,-387.085173,-387.084229,-387.126386,9
91686,CC1CC2CC1N2C=O,3.972,79.66,-0.2363,0.0217,0.258,0.172645,31.192,-403.156831,-403.148842,-403.147898,-403.18934,9
91687,CC1CC2CN1C2C=O,2.5576,78.87,-0.2391,-0.0278,0.2113,0.171726,31.441,-403.121684,-403.113546,-403.112602,-403.154574,9
91688,CC1CC2OC1C2C=O,2.9683,75.79,-0.2402,-0.0232,0.217,0.159538,30.943,-423.015588,-423.00753,-423.006586,-423.0483,9
91689,CC1CN2CC1C2C=O,2.5026,78.46,-0.2374,-0.0288,0.2087,0.171784,31.395,-403.119509,-403.11134,-403.110395,-403.152589,9
91690,CC1OC2CC1C2C=O,1.4303,76.41,-0.2459,-0.0303,0.2156,0.159335,30.882,-423.014018,-423.006003,-423.005059,-423.046664,9
91691,OC1CC2CC1C2C=O,4.2145,76.34,-0.2423,-0.0181,0.2242,0.160113,31.088,-423.018402,-423.010369,-423.009425,-423.051232,9
91692,OC1CC2CC1N2C=O,3.9788,72.17,-0.2363,0.0242,0.2605,0.149099,29.918,-439.082826,-439.075131,-439.074187,-439.114955,9
91693,OC1CC2OC1C2C=O,3.9699,68.74,-0.2407,-0.023,0.2177,0.135823,29.79,-458.939217,-458.931366,-458.930422,-458.97182,9
91694,OC1CN2CC1C2C=O,3.4111,71.42,-0.2341,-0.0284,0.2057,0.148292,30.14,-439.044387,-439.036514,-439.035569,-439.077101,9
91695,CC1=CC2CC1CC2O,1.6386,82.96,-0.224,0.0262,0.2502,0.184633,32.657,-387.106965,-387.098917,-387.097973,-387.139052,9
91696,CC1=CC2OC1CC2O,2.2421,75.33,-0.2329,0.0117,0.2446,0.160678,31.019,-423.030127,-423.022382,-423.021438,-423.062113,9
91697,CC1CC2CC1C=C2C,0.3027,90.09,-0.2212,0.0299,0.2511,0.208133,33.871,-351.181909,-351.173618,-351.172674,-351.214187,9
91698,CC1CC2OC1C=C2C,1.7108,82.3,-0.232,0.0197,0.2517,0.183957,32.544,-387.103137,-387.094985,-387.094041,-387.135433,9
91699,CC1OC2CC1C=C2C,1.2586,83.24,-0.2291,0.0176,0.2467,0.183869,32.534,-387.104094,-387.096012,-387.095068,-387.136228,9
91700,CC1OC2OC1C=C2C,1.7693,75.36,-0.2356,0.0077,0.2433,0.159761,31.11,-423.028566,-423.020675,-423.019731,-423.060648,9
91701,CC1CC2CC1C=CC2,0.2459,89.0,-0.2328,0.0269,0.2597,0.209908,32.367,-351.190805,-351.183109,-351.182165,-351.222443,9
91702,CC1CC2CC1N=CO2,2.0995,77.3,-0.2432,0.0237,0.2669,0.174711,29.776,-403.181663,-403.174381,-403.173437,-403.213084,9
91703,CC1CC2CC=CC1O2,1.3996,81.69,-0.2375,0.0184,0.2559,0.18579,30.982,-387.114929,-387.107436,-387.106492,-387.146467,9
91704,CC1OC2CC1C=CC2,1.2834,82.42,-0.2348,0.0205,0.2554,0.18553,31.056,-387.118385,-387.110892,-387.109947,-387.149846,9
91705,CC1OC2CC1N=CO2,1.6646,70.29,-0.2532,0.014,0.2672,0.150668,28.232,-439.113351,-439.106344,-439.1054,-439.144531,9
91706,CC1OC2CC=CC1O2,1.2807,75.05,-0.2429,0.0104,0.2533,0.161411,29.587,-423.045293,-423.038008,-423.037064,-423.076668,9
91707,OC1CC2CC1C=CC2,1.7863,81.52,-0.2402,0.0144,0.2546,0.186548,30.982,-387.117287,-387.109912,-387.108968,-387.14879,9
91708,OC1CC2CC1N=CO2,3.383,70.36,-0.2427,0.0243,0.2671,0.150862,28.684,-439.101544,-439.094423,-439.093479,-439.13297,9
91709,OC1CC2CC=CC1O2,1.947,74.55,-0.2385,0.0195,0.258,0.162061,29.9,-423.037418,-423.030084,-423.02914,-423.068911,9
91710,CC1CC2CC1CC2=O,3.0933,80.91,-0.2296,-0.0065,0.2231,0.185244,31.469,-387.139226,-387.131525,-387.130581,-387.171202,9
91711,CC1CC2CC1NC2=O,3.88,77.5,-0.2317,0.0343,0.266,0.174516,30.758,-403.207759,-403.200233,-403.199289,-403.23944,9
91712,CC1CC2CC1OC2=N,3.1553,78.93,-0.2519,0.0343,0.2862,0.174261,30.416,-403.187019,-403.179555,-403.178611,-403.218696,9
91713,CC1CC2CC1OC2=O,4.3679,73.74,-0.2583,0.0173,0.2757,0.162151,29.445,-423.088789,-423.081475,-423.08053,-423.12038,9
91714,CC1CC2CN1CC2=O,2.4347,77.3,-0.2151,-0.012,0.2031,0.173748,30.56,-403.169223,-403.161718,-403.160774,-403.201011,9
91715,CC1CC2OC1CC2=O,2.7924,73.45,-0.2321,-0.0171,0.2149,0.160901,30.203,-423.061029,-423.053445,-423.052501,-423.093092,9
91716,CC1CC2OC1OC2=N,2.7237,71.12,-0.2637,0.0225,0.2861,0.150154,28.963,-439.11223,-439.104963,-439.104018,-439.143847,9
91717,CC1CC2OC1OC2=O,3.7467,66.08,-0.2631,0.0044,0.2674,0.137987,28.018,-459.012604,-459.005483,-459.004539,-459.044138,9
91718,CC1NC2CC1OC2=N,3.8114,75.8,-0.2337,0.0291,0.2628,0.162535,29.999,-419.2219,-419.214526,-419.213582,-419.253466,9
91719,CC1NC2CC1OC2=O,5.0602,70.58,-0.2366,0.0125,0.2491,0.150375,29.076,-439.123341,-439.116101,-439.115157,-439.154835,9
91720,CC1OC2CC1CC2=O,3.6117,74.5,-0.2259,-0.0168,0.2091,0.160851,30.187,-423.058905,-423.051388,-423.050444,-423.090739,9
91721,CC1OC2CC1NC2=O,4.2843,71.02,-0.2298,0.0202,0.25,0.150096,29.461,-439.125492,-439.118174,-439.11723,-439.156995,9
91722,CC1OC2CC1OC2=N,3.3721,72.47,-0.2511,0.0196,0.2708,0.149801,29.103,-439.104782,-439.097529,-439.096585,-439.136282,9
91723,CC1OC2CC1OC2=O,4.2578,67.27,-0.25,0.002,0.252,0.137665,28.156,-459.00544,-458.998333,-458.997389,-459.036856,9
91724,CC1OC2OC1CC2=O,3.3046,66.99,-0.2355,-0.0232,0.2123,0.136878,28.663,-458.986333,-458.979032,-458.978088,-459.018076,9
91725,OC1CC2CC1CC2=O,3.563,73.88,-0.2295,-0.0061,0.2234,0.161563,30.314,-423.064978,-423.057487,-423.056543,-423.096825,9
91726,OC1CC2CC1NC2=O,4.2324,70.42,-0.2318,0.0314,0.2632,0.150976,29.457,-439.132111,-439.124847,-439.123903,-439.163586,9
91727,OC1CC2CC1OC2=N,2.4545,71.62,-0.2599,0.0235,0.2834,0.1509,28.984,-439.112333,-439.105279,-439.104335,-439.143618,9
91728,OC1CC2CC1OC2=O,3.7675,66.46,-0.267,0.0056,0.2726,0.138805,27.995,-459.013822,-459.006923,-459.005979,-459.045028,9
91729,OC1CC2NC1CC2=O,4.1913,70.18,-0.2301,-0.0088,0.2213,0.150137,29.675,-439.103501,-439.096105,-439.09516,-439.135321,9
91730,OC1CC2OC1CC2=O,3.2988,66.53,-0.2328,-0.0169,0.2159,0.137368,28.958,-458.985592,-458.978282,-458.977338,-459.017399,9
91731,OC1CC2OC1OC2=N,1.0585,63.93,-0.2692,0.0104,0.2796,0.126742,27.557,-475.036177,-475.029321,-475.028377,-475.067394,9
91732,OC1CC2OC1OC2=O,2.5252,58.92,-0.2736,-0.0083,0.2652,0.114554,26.606,-494.936184,-494.929469,-494.928525,-494.967335,9
91733,CC1CC2CC1CC2C,0.0997,91.05,-0.2793,0.0798,0.3591,0.23251,34.94,-352.391149,-352.382728,-352.381784,-352.423557,9
91734,CC1CC2CC1CC2O,1.2955,83.92,-0.2572,0.0793,0.3365,0.208653,33.901,-388.317216,-388.308948,-388.308003,-388.349578,9
91735,CC1CC2CC1OC2C,1.434,84.3,-0.2365,0.0827,0.3191,0.208092,33.683,-388.318776,-388.310502,-388.309558,-388.351076,9
91736,CC1CC2OC1CC2C,1.4356,83.71,-0.2476,0.0801,0.3277,0.208471,33.539,-388.318341,-388.31007,-388.309126,-388.350821,9
91737,CC1CC2OC1CC2O,1.9766,76.34,-0.2463,0.0767,0.3231,0.185242,32.054,-424.244653,-424.236803,-424.235859,-424.276736,9
91738,CC1CC2OC1OC2C,1.544,76.8,-0.2505,0.0855,0.3361,0.184193,32.131,-424.250058,-424.241972,-424.24102800000003,-424.282371,9
91739,CC1OC2CC1CC2O,2.1155,77.14,-0.2376,0.0768,0.3145,0.184443,32.569,-424.241795,-424.233733,-424.232789,-424.273982,9
91740,CC1OC2CC1OC2C,1.1799,77.5,-0.2383,0.0912,0.3296,0.18377,32.375,-424.241748,-424.233675,-424.232731,-424.273893,9
91741,CC1OC2OC1CC2O,1.4207,69.63,-0.2439,0.074,0.3179,0.160658,30.898,-460.170559,-460.162782,-460.161838,-460.202585,9
91742,OC1CC2CC1CC2O,1.1487,76.77,-0.2567,0.0763,0.333,0.18513,32.702,-424.243502,-424.235481,-424.234537,-424.275671,9
91743,OC1CC2OC1CC2O,2.5199,69.25,-0.2474,0.0659,0.3134,0.161535,30.95,-460.1697,-460.162035,-460.161091,-460.201665,9
91744,CC1CC2CC1CC=C2,0.263,88.54,-0.2313,0.0289,0.2602,0.209986,32.332,-351.188731,-351.18106,-351.180116,-351.220408,9
91745,CC1CC2CC1OC=N2,2.1828,77.05,-0.2432,0.025,0.2682,0.174716,29.778,-403.181567,-403.174237,-403.173293,-403.213112,9
91746,CC1CC2OC1CC=C2,1.4319,81.12,-0.2358,0.0207,0.2565,0.185884,30.944,-387.112547,-387.105055,-387.104111,-387.144197,9
91747,CC1OC2CC1CC=C2,1.6095,81.46,-0.2293,0.0145,0.2438,0.185577,31.065,-387.113398,-387.105895,-387.104951,-387.144958,9
91748,CC1OC2OC1CC=C2,1.8422,73.9,-0.2365,0.0076,0.2441,0.161571,29.556,-423.040488,-423.033226,-423.032282,-423.071886,9
91749,OC1CC2CC1CC=C2,1.4761,81.28,-0.241,0.0183,0.2593,0.186711,30.929,-387.115553,-387.108216,-387.107272,-387.146995,9
91750,OC1CC2CC1OC=N2,1.7529,69.8,-0.2541,0.0138,0.268,0.151248,28.488,-439.106296,-439.099315,-439.098371,-439.137499,9
91751,OC1CC2OC1CC=C2,1.3078,74.12,-0.2427,0.0088,0.2515,0.162598,29.474,-423.038775,-423.031713,-423.030769,-423.069926,9
91752,CC1CC2CC1CCC2,0.0715,90.33,-0.2843,0.0733,0.3575,0.233847,33.886,-352.396275,-352.388275,-352.387331,-352.428054,9
91753,CC1CC2CC1CCO2,1.441,83.39,-0.2367,0.072,0.3087,0.209867,32.387,-388.315822,-388.308112,-388.307168,-388.347382,9
91754,CC1CC2CC1COC2,1.286,83.69,-0.2451,0.0751,0.3203,0.210051,32.086,-388.316482,-388.308813,-388.307869,-388.348078,9
91755,CC1CC2CC1OCC2,1.3454,83.53,-0.2371,0.0731,0.3101,0.209799,32.453,-388.31599,-388.308155,-388.307211,-388.347741,9
91756,CC1CC2CC1OCO2,1.8694,76.32,-0.2493,0.0719,0.3212,0.185906,30.901,-424.240766,-424.233227,-424.232283,-424.272308,9
91757,CC1CC2CCCC1O2,1.3959,83.1,-0.2369,0.0748,0.3117,0.209909,32.447,-388.323468,-388.315695,-388.314751,-388.355141,9
91758,CC1CC2CCOC1O2,2.0255,75.96,-0.2496,0.0753,0.3249,0.185975,30.898,-424.248447,-424.24088,-424.239935,-424.280034,9
91759,CC1CC2COCC1O2,0.7542,76.49,-0.2314,0.0797,0.3111,0.186022,30.701,-424.24123,-424.233747,-424.232803,-424.272784,9
91760,CC1CC2OC1CCO2,2.2285,75.79,-0.2491,0.0726,0.3217,0.186048,30.829,-424.247985,-424.240504,-424.23956,-424.279472,9
91761,CC1OC2CC1CCC2,1.398,83.77,-0.235,0.0765,0.3115,0.209532,32.58,-388.324025,-388.316188,-388.315244,-388.355743,9
91762,CC1OC2CC1CCO2,2.3288,76.54,-0.2476,0.0763,0.324,0.185904,30.869,-424.250574,-424.243089,-424.242145,-424.282002,9
91763,CC1OC2CC1COC2,1.9922,77.1,-0.2391,0.0766,0.3157,0.185697,30.785,-424.241137,-424.233641,-424.232697,-424.272597,9
91764,CC1OC2CC1OCC2,0.837,76.96,-0.2347,0.0796,0.3143,0.185515,31.134,-424.241899,-424.234258,-424.233314,-424.273533,9
91765,CC1OC2CCCC1O2,1.4825,76.52,-0.244,0.08,0.324,0.185594,31.065,-424.254553,-424.246951,-424.246007,-424.286149,9
91766,CC1OC2COCC1O2,1.1147,69.79,-0.2432,0.0833,0.3265,0.161584,29.34,-460.169107,-460.161818,-460.160874,-460.200482,9
91767,OC1CC2CC1CCC2,1.3287,83.3,-0.2572,0.0712,0.3284,0.210331,32.648,-388.322821,-388.315077,-388.314133,-388.354428,9
91768,OC1CC2CC1CCO2,1.9208,76.36,-0.2357,0.0677,0.3034,0.186404,31.152,-424.24205,-424.234592,-424.233648,-424.273439,9
91769,OC1CC2CC1COC2,2.3158,76.14,-0.25,0.0714,0.3215,0.186999,30.379,-424.244617,-424.237427,-424.236483,-424.275819,9
91770,OC1CC2CC1OCC2,2.6352,76.59,-0.235,0.0666,0.3016,0.186374,31.108,-424.239318,-424.231862,-424.230918,-424.270675,9
91771,OC1CC2CC1OCO2,3.0211,69.38,-0.2496,0.0617,0.3114,0.162507,29.552,-460.16364,-460.156486,-460.155542,-460.19476,9
91772,OC1CC2CCCC1O2,1.9259,76.16,-0.2394,0.0667,0.3061,0.186277,31.277,-424.249021,-424.241467,-424.240523,-424.280572,9
91773,OC1CC2CCOC1O2,1.5862,68.6,-0.2639,0.0753,0.3392,0.162865,29.318,-460.174713,-460.167598,-460.166654,-460.205909,9
91774,OC1CC2COCC1O2,1.3357,69.05,-0.2385,0.0739,0.3124,0.163016,28.924,-460.168157,-460.161198,-460.160254,-460.199234,9
91775,OC1CC2OC1CCO2,2.5546,68.87,-0.2492,0.062,0.3111,0.162519,29.613,-460.173266,-460.166042,-460.165097,-460.204562,9
91776,CC12CC1CC(O)C2=O,1.8957,75.33,-0.2328,-0.021,0.2118,0.159347,33.004,-423.048923,-423.040314,-423.03937,-423.081909,9
91777,CC12CN1CC(O)C2=O,0.7037,72.13,-0.2396,-0.0337,0.2059,0.147296,32.262,-439.083862,-439.075339,-439.074395,-439.116826,9
91778,CC12NC1CC(O)C2=O,4.6021,71.76,-0.2271,-0.0276,0.1995,0.148188,31.816,-439.090436,-439.082208,-439.081264,-439.12293,9
91779,CC12OC1CC(O)C2=O,3.1486,68.34,-0.2461,-0.0364,0.2097,0.134538,31.653,-458.971649,-458.963174,-458.96223,-459.004817,9
91780,CC1CC2CC2(C)C1=O,2.8197,82.16,-0.2319,-0.0088,0.2232,0.182418,34.56,-387.125204,-387.11614,-387.115196,-387.158805,9
91781,CC1CC2CC2(O)C1=O,2.6455,75.39,-0.2428,-0.0229,0.2199,0.158981,33.136,-423.048164,-423.039579,-423.038635,-423.081142,9
91782,CC1CC2NC2(C)C1=O,3.1727,78.76,-0.2269,-0.0149,0.2119,0.171089,33.731,-403.166696,-403.157842,-403.156898,-403.199956,9
91783,CC1CC2OC2(C)C1=O,2.7625,75.0,-0.2364,-0.0268,0.2096,0.158236,33.041,-423.051682,-423.042886,-423.041942,-423.08499,9
91784,CC1CN2CC2(C)C1=O,1.9112,78.84,-0.2356,-0.0207,0.2149,0.170499,33.745,-403.160511,-403.151564,-403.15062,-403.194062,9
91785,CC1NC2CC2(O)C1=O,2.0035,72.11,-0.2171,-0.0264,0.1907,0.147173,32.858,-439.083157,-439.074581,-439.073637,-439.116162,9
91786,CC1OC2CC2(C)C1=O,1.8696,75.58,-0.2393,-0.021,0.2182,0.157775,33.305,-423.042824,-423.033919,-423.032975,-423.076361,9
91787,CC1OC2CC2(O)C1=O,1.3127,68.81,-0.245,-0.0352,0.2098,0.134049,32.062,-458.963376,-458.954853,-458.953909,-458.996466,9
91788,CN1CC2CC2(C)C1=O,3.4728,80.27,-0.2329,0.0337,0.2666,0.171585,33.351,-403.193147,-403.184242,-403.183298,-403.226401,9
91789,CN1CC2CC2(O)C1=O,3.384,73.1,-0.2409,0.0221,0.263,0.148074,32.01,-439.115722,-439.107246,-439.106302,-439.148501,9
91790,CN1CC2NC2(C)C1=O,3.8314,76.89,-0.2297,0.0273,0.257,0.160141,32.577,-419.232142,-419.223391,-419.222447,-419.265277,9
91791,CN1CC2OC2(C)C1=O,3.6967,73.01,-0.2396,0.013,0.2526,0.14724,31.951,-439.115811,-439.107114,-439.10617,-439.148968,9
91792,OC1CC2CC2(O)C1=O,1.5371,68.69,-0.2434,-0.0345,0.2089,0.135525,31.823,-458.971132,-458.962868,-458.961924,-459.003758,9
91793,CC12CC1CC(O)C2O,2.3254,77.71,-0.2512,0.0536,0.3049,0.183352,34.756,-424.228812,-424.220144,-424.2192,-424.261372,9
91794,CC12CN1CC(O)C2O,1.0849,73.88,-0.2323,0.0594,0.2917,0.171296,34.19,-440.266658,-440.257935,-440.25699,-440.299406,9
91795,CC12NC1CC(O)C2O,3.3533,73.98,-0.238,0.0663,0.3044,0.172544,33.209,-440.280785,-440.272578,-440.271634,-440.312897,9
91796,CC12OC1CC(O)C2O,2.7625,70.06,-0.2492,0.0764,0.3256,0.159608,32.751,-460.164676,-460.156476,-460.155531,-460.196834,9
91797,CC1C(O)CC2CC12C,1.4003,84.86,-0.2518,0.0699,0.3217,0.206012,36.819,-388.300802,-388.291538,-388.290594,-388.333856,9
91798,CC1C(O)CC2CC12O,1.1611,77.51,-0.2483,0.0693,0.3176,0.182365,35.71,-424.224613,-424.215616,-424.214672,-424.257427,9
91799,CC1C(O)CC2NC12C,3.2996,81.26,-0.2414,0.0671,0.3084,0.195406,35.211,-404.351908,-404.343133,-404.342189,-404.384549,9
91800,CC1C(O)CC2OC12C,2.7597,77.29,-0.254,0.0778,0.3319,0.182382,34.764,-424.236969,-424.228165,-424.227221,-424.269735,9
91801,CC1C(O)CN2CC12C,1.4596,81.26,-0.2187,0.0658,0.2845,0.194245,35.999,-404.338985,-404.329819,-404.328875,-404.372026,9
91802,CC1CC2CC2(C)C1C,0.2783,91.58,-0.249,0.076,0.3251,0.229402,38.118,-352.368026,-352.358466,-352.357521,-352.401645,9
91803,CC1CC2CC2(C)C1O,1.4247,84.94,-0.2527,0.0672,0.3199,0.205958,36.779,-388.296693,-388.287413,-388.286468,-388.330069,9
91804,CC1CC2CC2(O)C1C,1.5087,84.2,-0.2353,0.0721,0.3074,0.205638,37.006,-388.291543,-388.282242,-388.281298,-388.325072,9
91805,CC1CC2CC2(O)C1O,2.7173,77.52,-0.2422,0.0635,0.3056,0.182177,35.7,-424.218626,-424.209613,-424.208669,-424.251754,9
91806,CC1CC2NC2(C)C1O,2.9371,81.36,-0.24,0.0665,0.3066,0.194992,35.46,-404.34632,-404.337344,-404.3364,-404.379581,9
91807,CC1CC2OC2(C)C1C,1.8129,84.47,-0.2498,0.0767,0.3265,0.205291,36.631,-388.300951,-388.291558,-388.290614,-388.334743,9
91808,CC1CC2OC2(C)C1O,2.3817,77.48,-0.2494,0.0744,0.3238,0.182092,34.965,-424.231018,-424.222021,-424.221077,-424.264478,9
91809,CC1CN2CC2(C)C1O,2.1675,81.48,-0.2223,0.0616,0.2838,0.194175,35.926,-404.335037,-404.32587,-404.324926,-404.36832,9
91810,CC1OC2CC2(C)C1C,1.4443,84.37,-0.2216,0.0763,0.2979,0.205263,36.779,-388.290854,-388.281471,-388.280526,-388.324317,9
91811,CC1OC2CC2(C)C1O,1.3683,77.96,-0.2377,0.069,0.3067,0.181274,35.7,-424.218744,-424.209424,-424.20848,-424.252475,9
91812,CC1OC2CC2(O)C1C,1.3525,77.11,-0.219,0.0694,0.2884,0.181618,35.588,-424.213347,-424.204296,-424.203351,-424.246471,9
91813,CC1OC2CC2(O)C1O,1.9434,70.83,-0.2356,0.0677,0.3034,0.157777,34.36,-460.140785,-460.131948,-460.131004,-460.173787,9
91814,OC1CC2CC2(O)C1O,1.5186,70.14,-0.2483,0.0567,0.305,0.158947,34.108,-460.146225,-460.13737,-460.136426,-460.17986,9
91815,CC12CC1CC(O)C=C2,1.385,84.17,-0.2328,0.0186,0.2514,0.183089,34.503,-387.091469,-387.082769,-387.081825,-387.124336,9
91816,CC12CN1CC(O)C=C2,1.8137,80.87,-0.2169,0.0114,0.2283,0.171025,33.752,-403.126005,-403.117379,-403.116435,-403.158847,9
91817,CC12NC1CC(O)C=C2,1.9163,80.54,-0.2377,0.0077,0.2454,0.171881,33.572,-403.135157,-403.126678,-403.125734,-403.167884,9
91818,CC12OC1CC(O)C=C2,2.9206,76.51,-0.2447,0.0002,0.2448,0.158667,33.139,-423.01872,-423.010172,-423.009228,-423.051635,9
91819,CC1CC2CC2(C)C=C1,0.2944,91.82,-0.2266,0.0236,0.2502,0.206729,35.614,-351.168197,-351.159296,-351.158351,-351.201206,9
91820,CC1CC2CC2(O)C=C1,1.643,84.33,-0.2258,0.0111,0.2369,0.183096,34.41,-387.09179,-387.083216,-387.082271,-387.124513,9
91821,CC1CC2NC2(C)C=C1,1.6159,88.2,-0.231,0.0183,0.2493,0.195276,34.826,-367.210687,-367.201917,-367.200972,-367.243664,9
91822,CC1CC2OC2(C)C=C1,2.0106,84.12,-0.2397,0.0058,0.2455,0.182401,34.216,-387.096499,-387.087756,-387.086812,-387.1296,9
91823,CC1OC2CC2(C)C=C1,1.1782,85.11,-0.2308,0.0146,0.2453,0.18213,34.363,-387.088008,-387.07929,-387.078345,-387.120897,9
91824,CC1OC2CC2(O)C=C1,1.8784,77.64,-0.23,0.0024,0.2324,0.158528,33.123,-423.0106,-423.002223,-423.001279,-423.04318,9
91825,OC1CC2CC2(O)C=C1,1.9725,76.77,-0.2313,0.006,0.2373,0.159425,33.309,-423.01476,-423.006379,-423.005434,-423.047343,9
91826,CC1CC2(CC2O1)C#C,0.8311,82.68,-0.2355,0.0465,0.2821,0.158148,33.561,-385.852117,-385.843516,-385.842572,-385.885145,9
91827,CC1CC2(CC2O1)C#N,3.83,76.82,-0.2533,0.0276,0.2809,0.148139,31.306,-401.95853,-401.950219,-401.949275,-401.992048,9
91828,CC1CC2CC2(C1)C#C,0.9501,89.62,-0.2316,0.0522,0.2838,0.182538,34.948,-349.930236,-349.921428,-349.920484,-349.963368,9
91829,CC1CC2CC2(C1)C#N,4.452,83.82,-0.2723,0.0328,0.305,0.172571,32.631,-366.039133,-366.030743,-366.029799,-366.07205,9
91830,CC1CC2CC2(N1)C#N,5.0937,80.24,-0.2308,0.0298,0.2607,0.160789,32.329,-382.076937,-382.06853,-382.067586,-382.109945,9
91831,CC1CC2CC2(O1)C#C,1.7727,82.95,-0.23,0.0386,0.2686,0.158109,33.497,-385.851422,-385.842865,-385.841921,-385.884381,9
91832,CC1CC2CC2(O1)C#N,4.8792,77.23,-0.2611,0.0185,0.2796,0.147938,31.33,-401.958032,-401.949851,-401.948906,-401.990817,9
91833,CC1CC2NC2(C1)C#C,1.1746,86.59,-0.2302,0.0366,0.2668,0.171141,34.102,-365.972936,-365.96424,-365.963295,-366.006191,9
91834,CC1CC2NC2(C1)C#N,3.4651,80.88,-0.2612,0.0154,0.2767,0.161,31.894,-382.079572,-382.07127,-382.070326,-382.112616,9
91835,CC1CC2OC2(C1)C#C,1.8775,82.07,-0.2514,0.0268,0.2782,0.158538,33.19,-385.858861,-385.850404,-385.84946,-385.89152,9
91836,CC1CC2OC2(C1)C#N,4.3995,76.42,-0.2854,0.0049,0.2903,0.14826,31.114,-401.963813,-401.955714,-401.95477,-401.996297,9
91837,CC1CN2CC2(C1)C#C,1.8798,85.6,-0.2302,0.0394,0.2696,0.17089,34.005,-365.964089,-365.955412,-365.954468,-365.997044,9
91838,CC1CN2CC2(C1)C#N,5.1204,79.81,-0.2542,0.0188,0.2731,0.160735,31.848,-382.071066,-382.062768,-382.061823,-382.103828,9
91839,CC1OC2CC2(O1)C#C,0.6534,75.71,-0.2385,0.0273,0.2658,0.133748,32.064,-421.774503,-421.76618,-421.765236,-421.80724,9
91840,CC1OC2CC2(O1)C#N,3.4811,70.24,-0.2692,0.0059,0.2751,0.123528,29.919,-437.879419,-437.87147,-437.870526,-437.911968,9
91841,CN1CC2CC2(C1)C#N,4.4385,80.76,-0.2172,0.0301,0.2473,0.160607,31.918,-382.070057,-382.061518,-382.060574,-382.103338,9
91842,CN1CC2NC2(C1)C#N,3.1638,77.8,-0.2189,0.0129,0.2318,0.149397,30.975,-398.110959,-398.102752,-398.101808,-398.143702,9
91843,CN1CC2OC2(C1)C#C,1.0614,79.22,-0.2107,0.0221,0.2328,0.146725,32.321,-401.887605,-401.879151,-401.878207,-401.920463,9
91844,CN1CC2OC2(C1)C#N,3.8181,73.65,-0.2277,-0.0002,0.2275,0.136413,30.267,-417.99178,-417.983677,-417.982733,-418.024459,9
91845,OC1CC2CC2(C1)C#C,2.0536,82.31,-0.2334,0.0536,0.2869,0.159461,33.406,-385.859098,-385.850756,-385.849812,-385.891511,9
91846,OC1CC2CC2(C1)C#N,5.2546,76.55,-0.2743,0.0345,0.3088,0.149401,31.145,-401.967839,-401.959898,-401.958954,-402.000056,9
91847,OC1CC2NC2(C1)C#C,2.8038,78.96,-0.2425,0.0286,0.2712,0.148577,31.955,-401.906857,-401.898948,-401.898004,-401.938902,9
91848,OC1CC2NC2(C1)C#N,3.9531,73.67,-0.2642,0.0126,0.2768,0.137369,30.732,-418.00218,-417.994123,-417.993178,-418.034985,9
91849,OC1CC2OC2(C1)C#C,2.9083,75.13,-0.2495,0.0268,0.2763,0.134616,32.089,-421.780733,-421.772434,-421.77149,-421.813376,9
91850,OC1CC2OC2(C1)C#N,5.3716,69.58,-0.2721,0.0048,0.2768,0.124316,30.01,-437.885567,-437.877631,-437.876687,-437.91802,9
91851,OC1CN2CC2(C1)C#C,2.0096,78.67,-0.2284,0.0391,0.2675,0.147547,32.534,-401.892727,-401.884523,-401.883579,-401.925054,9
91852,OC1CN2CC2(C1)C#N,5.4917,72.97,-0.2505,0.0187,0.2692,0.137368,30.377,-417.999564,-417.991737,-417.990793,-418.0317,9
91853,CC1CC2(CC2O1)C=O,1.8349,77.08,-0.2479,-0.0207,0.2272,0.15857,32.054,-423.035145,-423.026725,-423.02578,-423.068285,9
91854,CC1CC2CC2(C1)C=O,3.0204,83.64,-0.2449,-0.0187,0.2262,0.182811,33.495,-387.113273,-387.104585,-387.103641,-387.146548,9
91855,CC1CC2CC2(O1)C=O,3.2308,76.91,-0.2426,-0.0245,0.2181,0.158357,32.191,-423.036081,-423.0276,-423.026656,-423.069239,9
91856,CC1CC2NC2(C1)C=O,2.6011,80.68,-0.2503,-0.0324,0.2179,0.171656,32.531,-403.156637,-403.148147,-403.147203,-403.189813,9
91857,CC1CC2OC2(C1)C=O,2.6865,76.47,-0.2546,-0.0356,0.219,0.158506,32.056,-423.037491,-423.028981,-423.028037,-423.071023,9
91858,CC1CN2CC2(C1)C=O,3.0805,79.35,-0.2406,-0.0237,0.2169,0.171195,32.669,-403.147071,-403.138481,-403.137537,-403.180339,9
91859,CC1OC2CC2(O1)C=O,2.1813,69.94,-0.2541,-0.0331,0.221,0.133991,30.769,-458.958394,-458.950159,-458.949215,-458.991278,9
91860,CN1CC2NC2(C1)C=O,2.0641,76.38,-0.2204,-0.0384,0.182,0.160169,31.428,-419.181819,-419.173527,-419.172582,-419.214805,9
91861,CN1CC2OC2(C1)C=O,2.6009,74.08,-0.2186,-0.0396,0.1789,0.146535,31.097,-439.069833,-439.061457,-439.060513,-439.102867,9
91862,OC1CC2CC2(C1)C=O,3.713,76.29,-0.2448,-0.0187,0.226,0.159552,32.075,-423.040895,-423.032601,-423.031657,-423.073597,9
91863,OC1CC2NC2(C1)C=O,2.1698,73.01,-0.258,-0.0413,0.2167,0.148971,30.478,-439.089397,-439.08164,-439.080696,-439.121498,9
91864,OC1CC2OC2(C1)C=O,2.4109,68.87,-0.2641,-0.0442,0.2199,0.135653,30.221,-458.968454,-458.960624,-458.959679,-459.000807,9
91865,OC1CN2CC2(C1)C=O,3.591,72.62,-0.2389,-0.0239,0.215,0.147745,31.258,-439.075669,-439.06754,-439.066596,-439.108278,9
91866,CC1CC(=O)C2CC2O1,2.116,76.43,-0.2378,-0.0146,0.2232,0.159446,31.725,-423.04251,-423.034351,-423.033406,-423.075173,9
91867,CC1CC2CC2C(=N)O1,3.303,80.89,-0.25,0.0227,0.2727,0.172531,32.235,-403.164024,-403.155755,-403.154811,-403.196994,9
91868,CC1CC2CC2C(=O)C1,3.3375,82.69,-0.2307,-0.0048,0.2259,0.18403,32.999,-387.122212,-387.113846,-387.112902,-387.155039,9
91869,CC1CC2CC2C(=O)N1,3.9169,79.53,-0.2334,0.025,0.2585,0.17322,32.27,-403.189624,-403.181373,-403.180429,-403.222474,9
91870,CC1CC2CC2C(=O)O1,4.4919,75.65,-0.2542,0.0092,0.2634,0.160306,31.32,-423.065078,-423.056947,-423.056002,-423.097943,9
91871,CC1CC2CN2C(=O)C1,3.7667,79.38,-0.2393,0.0083,0.2476,0.172373,31.977,-403.170368,-403.16214,-403.161195,-403.20325,9
91872,CC1CC2CN2C(=O)N1,4.7641,76.28,-0.2396,0.0453,0.2849,0.161562,31.404,-419.235284,-419.227234,-419.226289,-419.267722,9
91873,CC1CC2CN2C(=O)O1,5.2015,72.55,-0.2593,0.0295,0.2888,0.148838,30.167,-439.110446,-439.10263,-439.101686,-439.142722,9
91874,CC1CC2NC2C(=N)O1,3.5525,77.58,-0.2501,0.014,0.2641,0.161174,31.381,-419.203708,-419.195615,-419.194671,-419.236438,9
91875,CC1CC2NC2C(=O)C1,3.2942,79.3,-0.2322,-0.0119,0.2203,0.172713,32.14,-403.163616,-403.155402,-403.154458,-403.196338,9
91876,CC1CC2NC2C(=O)N1,4.2192,76.18,-0.2316,0.0167,0.2483,0.161793,31.51,-419.228489,-419.220369,-419.219425,-419.261217,9
91877,CC1CC2NC2C(=O)O1,4.9562,72.27,-0.2497,-0.0002,0.2495,0.148871,30.523,-439.103307,-439.095323,-439.094379,-439.136004,9
91878,CC1CC2OC2C(=N)O1,3.9183,73.83,-0.2651,-0.0002,0.265,0.1484,30.596,-439.08617,-439.07818,-439.077236,-439.118827,9
91879,CC1CC2OC2C(=O)C1,3.1773,75.51,-0.2436,-0.0261,0.2175,0.159849,31.394,-423.046047,-423.037918,-423.036974,-423.078743,9
91880,CC1CC2OC2C(=O)N1,4.7088,72.34,-0.2431,0.0021,0.2453,0.148995,30.747,-439.110067,-439.102039,-439.101094,-439.142757,9
91881,CC1CC2OC2C(=O)O1,4.8702,68.55,-0.2653,-0.0152,0.2501,0.136066,29.763,-458.984243,-458.976345,-458.9754,-459.016922,9
91882,CC1CN2CC2C(=N)O1,2.7975,77.68,-0.2372,0.0141,0.2513,0.160513,31.38,-419.196009,-419.18783,-419.186886,-419.229109,9
91883,CC1CN2CC2C(=O)C1,2.952,79.73,-0.2318,-0.0176,0.2141,0.171879,32.239,-403.153558,-403.145251,-403.144306,-403.186435,9
91884,CC1CN2CC2C(=O)N1,3.5091,76.32,-0.2311,0.0178,0.2489,0.161145,31.52,-419.221937,-419.213756,-419.212811,-419.254792,9
91885,CC1CN2CC2C(=O)O1,3.4977,72.42,-0.244,0.0005,0.2445,0.148379,30.421,-439.097253,-439.089258,-439.088314,-439.129997,9
91886,CC1OC2CC2C(=N)O1,2.2339,74.01,-0.2578,0.0145,0.2723,0.148327,30.698,-439.090285,-439.082348,-439.081404,-439.122816,9
91887,CC1OC2CC2C(=O)O1,3.577,68.82,-0.2636,0.0,0.2636,0.136046,29.804,-458.991106,-458.983298,-458.982354,-459.023552,9
91888,CN1CC2CC2C(=O)C1,3.4141,80.0,-0.2169,-0.0088,0.2081,0.172075,32.0,-403.150804,-403.142541,-403.141597,-403.183626,9
91889,CN1CC2CN2C(=O)C1,3.7219,76.95,-0.2242,0.0014,0.2256,0.160569,30.974,-419.199186,-419.191134,-419.190189,-419.231705,9
91890,CN1CC2NC2C(=O)C1,3.3525,76.55,-0.2155,-0.0156,0.2,0.160816,31.172,-419.191163,-419.183048,-419.182104,-419.223846,9
91891,CN1CC2OC2C(=O)C1,3.1614,72.82,-0.2243,-0.0302,0.1941,0.147982,30.419,-439.073081,-439.065057,-439.064113,-439.105718,9
91892,OC1CC2CC2C(=O)C1,2.0058,75.55,-0.236,-0.0111,0.225,0.160526,31.787,-423.046657,-423.038556,-423.037611,-423.079272,9
91893,OC1CC2CN2C(=O)C1,3.0901,72.26,-0.2432,0.0036,0.2468,0.148771,30.802,-439.094016,-439.086034,-439.085089,-439.126698,9
91894,OC1CC2NC2C(=O)C1,2.1892,72.17,-0.237,-0.0183,0.2187,0.149159,30.93,-439.087712,-439.079764,-439.07882,-439.120229,9
91895,OC1CC2OC2C(=O)C1,2.1857,68.46,-0.248,-0.0324,0.2155,0.136325,30.158,-458.969877,-458.962027,-458.961083,-459.002347,9
91896,OC1CN2CC2C(=O)C1,1.7078,72.7,-0.2383,-0.024,0.2143,0.148357,31.064,-439.076621,-439.068557,-439.067613,-439.109285,9
91897,CC1=CC(O)CC2CC12,1.8109,84.78,-0.2273,0.0166,0.2438,0.183411,34.235,-387.095509,-387.086817,-387.085872,-387.128519,9
91898,CC1=CC(O)CC2NC12,2.0121,81.3,-0.2334,0.0105,0.2439,0.172084,33.37,-403.136221,-403.127678,-403.126734,-403.16917,9
91899,CC1=CC(O)CC2OC12,0.9776,77.15,-0.2392,-0.0015,0.2377,0.159232,32.676,-423.018927,-423.01044,-423.009496,-423.051929,9
91900,CC1=CC(O)CN2CC12,1.9913,81.52,-0.2163,0.0153,0.2316,0.171263,33.492,-403.126919,-403.118238,-403.117294,-403.159964,9
91901,CC1CC2CC2C(C)=C1,0.295,92.47,-0.2203,0.0274,0.2477,0.206816,35.469,-351.170848,-351.161878,-351.160934,-351.204078,9
91902,CC1CC2NC2C(C)=C1,1.4933,88.97,-0.2265,0.0208,0.2473,0.195477,34.629,-367.211579,-367.202746,-367.201801,-367.244751,9
91903,CC1CC2OC2C(C)=C1,1.86,84.76,-0.2343,0.0092,0.2434,0.182672,33.914,-387.094874,-387.086106,-387.085162,-387.128105,9
91904,CC1OC2CC2C(C)=C1,1.2984,85.74,-0.2263,0.019,0.2453,0.182249,34.183,-387.090973,-387.0822,-387.081256,-387.124079,9
91905,CC1CC(C)C2CC2O1,1.3051,85.66,-0.2359,0.0825,0.3184,0.20631,35.485,-388.294545,-388.285577,-388.284633,-388.327725,9
91906,CC1CC(O)C2CC2O1,1.8498,78.63,-0.2399,0.0734,0.3133,0.182875,34.204,-424.218111,-424.209416,-424.208472,-424.251083,9
91907,CC1CC(O)C2CN2C1,2.2552,81.85,-0.2179,0.0678,0.2857,0.195462,34.67,-404.329355,-404.320544,-404.3196,-404.362443,9
91908,CC1CC(O)CC2CC12,1.4548,84.72,-0.2561,0.0729,0.329,0.207481,35.479,-388.297758,-388.288913,-388.287969,-388.33075,9
91909,CC1CC(O)CC2CN12,1.2028,81.69,-0.2208,0.075,0.2959,0.195481,34.703,-404.333203,-404.324479,-404.323535,-404.366093,9
91910,CC1CC(O)CC2OC12,2.3969,77.91,-0.2556,0.0736,0.3292,0.183301,33.899,-424.22802,-424.219361,-424.218417,-424.260981,9
91911,CC1CC(O)CN2CC12,0.3957,81.57,-0.2172,0.0721,0.2893,0.19554,34.668,-404.329998,-404.32122,-404.320276,-404.363009,9
91912,CC1CC2CC2C(C)C1,0.2476,92.08,-0.2588,0.0785,0.3374,0.230906,36.706,-352.373002,-352.363897,-352.362953,-352.406192,9
91913,CC1CC2CC2C(C)O1,1.1429,85.6,-0.2426,0.0811,0.3237,0.206648,35.302,-388.300272,-388.291358,-388.290414,-388.33343,9
91914,CC1CC2CC2C(O)C1,1.467,84.98,-0.2555,0.0728,0.3284,0.207381,35.503,-388.297339,-388.288445,-388.287501,-388.33043,9
91915,CC1CC2NC2C(C)O1,2.3735,82.51,-0.239,0.0707,0.3096,0.19521,34.469,-404.342218,-404.333451,-404.332506,-404.375254,9
91916,CC1CC2NC2C(O)C1,2.1447,81.23,-0.243,0.0682,0.3113,0.196524,34.38,-404.345123,-404.336511,-404.335567,-404.378004,9
91917,CC1CC2OC2C(C)C1,1.7671,85.11,-0.2562,0.0803,0.3366,0.206774,35.114,-388.30402,-388.2951,-388.294156,-388.337204,9
91918,CC1CC2OC2C(C)O1,2.2272,78.69,-0.2522,0.0829,0.3351,0.182362,33.721,-424.226799,-424.218107,-424.217162,-424.259825,9
91919,CC1CC2OC2C(O)C1,2.0171,77.51,-0.2587,0.0777,0.3364,0.183565,33.726,-424.228933,-424.220376,-424.219431,-424.261798,9
91920,CC1CN2CC2C(C)O1,0.6222,82.37,-0.2167,0.0859,0.3026,0.194833,34.388,-404.33276,-404.323963,-404.323019,-404.365885,9
91921,CC1OC2CC2C(C)O1,1.5992,78.72,-0.2455,0.0852,0.3308,0.182461,33.815,-424.226826,-424.218195,-424.217251,-424.259689,9
91922,OC1CC(O)C2CN2C1,2.897,74.61,-0.2225,0.0617,0.2842,0.171845,33.555,-440.252127,-440.243518,-440.242574,-440.285092,9
91923,OC1CC2CC2C(O)C1,1.8749,77.68,-0.2522,0.0671,0.3194,0.183884,34.305,-424.221354,-424.212716,-424.211771,-424.254235,9
91924,OC1CC2NC2C(O)C1,1.5937,73.93,-0.2466,0.0649,0.3116,0.173008,33.166,-440.269217,-440.260864,-440.25992,-440.301895,9
91925,OC1CC2OC2C(O)C1,1.5859,70.28,-0.2596,0.0704,0.3299,0.160063,32.495,-460.152763,-460.144469,-460.143524,-460.185429,9
91926,CC1(C)C(O)CC2CN12,2.3565,80.86,-0.2229,0.0684,0.2913,0.194191,36.014,-404.336939,-404.327975,-404.327031,-404.369522,9
91927,CC1(C)C2CC2CC1O,1.4048,84.23,-0.2582,0.0724,0.3307,0.206068,36.799,-388.296897,-388.287815,-388.286871,-388.329571,9
91928,CC1(C)C2CN2CC1O,1.5235,80.65,-0.2207,0.0689,0.2896,0.194432,35.867,-404.332902,-404.32395,-404.323006,-404.365511,9
91929,CC1(C)C2NC2CC1O,2.4887,81.08,-0.2361,0.0692,0.3053,0.194376,36.203,-404.333779,-404.324652,-404.323708,-404.36691,9
91930,CC1(C)C2OC2CC1O,2.5773,76.61,-0.2538,0.082,0.3358,0.182441,34.714,-424.229389,-424.220735,-424.219791,-424.261823,9
91931,CC1(O)C2CC2CC1O,1.4892,77.34,-0.2592,0.0717,0.3309,0.182167,35.776,-424.226071,-424.217181,-424.216237,-424.258621,9
91932,CC1(O)C2CN2CC1O,2.4209,73.56,-0.2298,0.0628,0.2927,0.170647,34.807,-440.262034,-440.253265,-440.252321,-440.29456,9
91933,CC1(O)C2NC2CC1O,1.9497,73.57,-0.2368,0.071,0.3078,0.171588,34.21,-440.274768,-440.266318,-440.265374,-440.306968,9
91934,CC1(O)C2OC2CC1O,2.6067,70.01,-0.2588,0.0647,0.3235,0.157808,34.371,-460.147271,-460.138422,-460.137478,-460.180413,9
91935,CC1CC2CC2C1(C)C,0.2221,91.07,-0.2574,0.077,0.3344,0.229628,37.981,-352.364511,-352.355214,-352.35427,-352.39761,9
91936,CC1CC2CC2C1(C)O,1.2305,83.89,-0.2557,0.0741,0.3297,0.205921,36.97,-388.295321,-388.286196,-388.285252,-388.328145,9
91937,CC1CC2NC2C1(C)O,0.5457,80.71,-0.2371,0.0715,0.3086,0.194266,36.267,-404.336952,-404.327844,-404.3269,-404.370184,9
91938,CC1CC2OC2C1(C)C,1.7971,83.94,-0.2524,0.0762,0.3286,0.205309,36.515,-388.293793,-388.284602,-388.283658,-388.327078,9
91939,CC1CC2OC2C1(C)O,1.919,76.83,-0.254,0.0657,0.3196,0.181403,35.551,-424.221756,-424.212687,-424.211743,-424.255093,9
91940,CC1CN2CC2C1(C)C,1.5524,87.25,-0.2232,0.0753,0.2985,0.217983,37.146,-368.402544,-368.393319,-368.392375,-368.435473,9
91941,CC1CN2CC2C1(C)O,2.7876,80.32,-0.2263,0.0681,0.2944,0.194175,36.081,-404.330879,-404.321859,-404.320914,-404.36369,9
91942,CC1OC2CC2C1(C)C,1.35,83.9,-0.2237,0.0811,0.3048,0.205302,36.718,-388.287159,-388.278014,-388.27707,-388.32013,9
91943,CC1OC2CC2C1(C)O,1.8896,76.96,-0.2261,0.0698,0.2959,0.181305,35.724,-424.21475,-424.205756,-424.204812,-424.247679,9
91944,CC1CC2CC2C11CC1,0.2371,88.53,-0.2416,0.0809,0.3225,0.207436,34.357,-351.145288,-351.136893,-351.135949,-351.177772,9
91945,CC1CC2CC2C11CO1,1.6735,81.14,-0.2535,0.074,0.3275,0.183444,32.745,-387.072714,-387.064531,-387.063587,-387.10513,9
91946,CC1CC2NC2C11CN1,0.7548,81.61,-0.228,0.0713,0.2993,0.185042,32.496,-383.232036,-383.224014,-383.22307,-383.264149,9
91947,CC1CC2NC2C11CO1,1.3804,77.93,-0.2399,0.068,0.3079,0.172164,31.845,-403.116034,-403.108065,-403.107121,-403.148178,9
91948,CC1CC2OC2C11CC1,1.8337,81.43,-0.2537,0.0849,0.3386,0.183483,32.641,-387.076134,-387.06806,-387.067116,-387.10827,9
91949,CC1CC2OC2C11CN1,1.8929,77.65,-0.2433,0.07,0.3133,0.172352,31.686,-403.117114,-403.109196,-403.108252,-403.149174,9
91950,CC1CC2OC2C11CO1,0.6322,74.02,-0.2571,0.0704,0.3276,0.15939,31.058,-423.00058,-422.9927,-422.991756,-423.032703,9
91951,CC1CN2CC2C11CC1,1.5012,84.94,-0.2211,0.0779,0.299,0.195751,33.424,-367.181578,-367.173297,-367.172353,-367.214044,9
91952,CC1CN2CC2C11CN1,2.6237,81.23,-0.2245,0.0644,0.2889,0.184561,32.482,-383.223144,-383.215026,-383.214081,-383.255553,9
91953,CC1CN2CC2C11CO1,2.4825,77.6,-0.2329,0.0676,0.3005,0.171669,31.84,-403.107574,-403.099512,-403.098568,-403.139974,9
91954,CC1OC2CC2C11CC1,1.3228,81.65,-0.2336,0.0857,0.3192,0.183067,32.887,-387.066792,-387.058668,-387.057724,-387.099157,9
91955,CC1OC2CC2C11CN1,0.7631,78.14,-0.2358,0.0682,0.304,0.17176,31.99,-403.108015,-403.100011,-403.099067,-403.140409,9
91956,CC1OC2CC2C11CO1,1.2388,74.46,-0.2419,0.0744,0.3163,0.158929,31.313,-422.991469,-422.983513,-422.982569,-423.02402,9
91957,OC1CC2CC2C11CC1,1.4576,81.73,-0.2494,0.0749,0.3243,0.184121,32.912,-387.075919,-387.067927,-387.066983,-387.107847,9
91958,OC1CC2CC2C11CN1,1.0703,78.24,-0.242,0.0642,0.3062,0.172948,31.95,-403.116807,-403.108982,-403.108037,-403.14864,9
91959,OC1CC2CC2C11CO1,2.3783,74.22,-0.2498,0.0515,0.3013,0.159465,31.787,-422.997613,-422.98947,-422.988526,-423.03025,9
91960,OC1CC2CN2C11CC1,2.3682,78.62,-0.2258,0.069,0.2947,0.172183,32.11,-403.113121,-403.105246,-403.104302,-403.144996,9
91961,OC1CC2NC2C11CC1,3.172,78.43,-0.2425,0.07,0.3125,0.173301,31.507,-403.122767,-403.115157,-403.114213,-403.154422,9
91962,OC1CC2NC2C11CN1,1.9645,74.64,-0.2346,0.0668,0.3014,0.16212,30.562,-419.163638,-419.156183,-419.155239,-419.195217,9
91963,OC1CC2NC2C11CO1,2.934,70.95,-0.2447,0.0589,0.3036,0.149259,29.921,-439.045867,-439.038476,-439.037532,-439.077445,9
91964,OC1CC2OC2C11CC1,2.5686,74.47,-0.2546,0.0862,0.3408,0.160462,30.896,-423.006544,-422.998963,-422.998018,-423.038245,9
91965,OC1CC2OC2C11CN1,1.4775,70.72,-0.2456,0.0726,0.3182,0.149193,29.991,-439.046414,-439.038974,-439.03803,-439.078053,9
91966,OC1CC2OC2C11CO1,1.4094,67.07,-0.2546,0.058,0.3126,0.136361,29.315,-458.92809,-458.920726,-458.919782,-458.959717,9
91967,OC1CN2CC2C11CC1,1.4874,78.5,-0.219,0.0688,0.2878,0.17229,32.047,-403.110541,-403.102632,-403.101688,-403.142508,9
91968,OC1CN2CC2C11CN1,2.6687,74.91,-0.2236,0.0597,0.2833,0.161086,31.107,-419.150847,-419.143096,-419.142152,-419.182736,9
91969,OC1CN2CC2C11CO1,2.1311,71.13,-0.2309,0.0537,0.2846,0.148188,30.498,-439.034191,-439.026484,-439.02554,-439.066101,9
91970,CC1CC2CC2C1C#C,0.7829,86.63,-0.2552,0.051,0.3062,0.182864,34.454,-349.922972,-349.914305,-349.913361,-349.955975,9
91971,CC1CC2CC2C1C#N,4.1059,81.37,-0.2828,0.0333,0.3161,0.172678,32.321,-366.032911,-366.024595,-366.023651,-366.065793,9
91972,CC1CC2CN2C1C#C,1.7342,83.34,-0.2299,0.0452,0.2751,0.171203,33.593,-365.95884,-365.950255,-365.949311,-365.991758,9
91973,CC1CC2CN2C1C#N,4.4798,78.03,-0.2489,0.0256,0.2745,0.160959,31.518,-382.066799,-382.058567,-382.057623,-382.099557,9
91974,CC1CC2NC2C1C#C,2.02,83.64,-0.2374,0.0553,0.2927,0.171367,33.683,-365.963069,-365.954438,-365.953494,-365.996553,9
91975,CC1CC2NC2C1C#N,5.2648,78.42,-0.2557,0.0379,0.2936,0.161268,31.497,-382.073148,-382.06492,-382.063976,-382.10631,9
91976,CC1CC2OC2C1C#C,2.0157,80.05,-0.2502,0.0524,0.3026,0.158948,32.743,-385.852559,-385.844194,-385.84325,-385.885199,9
91977,CC1CC2OC2C1C#N,5.2869,74.61,-0.2771,0.0323,0.3094,0.148498,30.709,-401.956521,-401.948376,-401.947432,-401.989772,9
91978,CC1CN2CC2C1C#N,2.9751,78.04,-0.2459,0.031,0.2769,0.161128,31.438,-382.067613,-382.059383,-382.058439,-382.100418,9
91979,CC1OC2CC2C1C#C,0.921,79.66,-0.2324,0.05,0.2824,0.158444,33.169,-385.842992,-385.83444,-385.833496,-385.876211,9
91980,CC1OC2CC2C1C#N,3.0635,74.54,-0.2488,0.0309,0.2797,0.148287,31.01,-401.951409,-401.943248,-401.942304,-401.984442,9
91981,CN1CC2CC2C1C#N,3.5946,78.61,-0.2266,0.0303,0.2569,0.160724,31.512,-382.065021,-382.056729,-382.055785,-382.097913,9
91982,CN1CC2NC2C1C#C,2.2239,82.13,-0.2074,0.0499,0.2572,0.159315,32.743,-381.99894,-381.990462,-381.989518,-382.031802,9
91983,CN1CC2NC2C1C#N,5.3526,76.74,-0.2252,0.0306,0.2559,0.149091,30.688,-398.107107,-398.098968,-398.098024,-398.139839,9
91984,CN1CC2OC2C1C#C,2.3257,78.07,-0.217,0.0434,0.2604,0.146493,31.969,-401.882549,-401.87416,-401.873216,-401.915403,9
91985,CN1CC2OC2C1C#N,5.3288,72.74,-0.2356,0.023,0.2586,0.136235,29.932,-417.989482,-417.981426,-417.980482,-418.022217,9
91986,NC1CC2CN2C1C#N,3.5859,74.65,-0.2347,0.0205,0.2552,0.150029,31.131,-398.112401,-398.104289,-398.103345,-398.145023,9
91987,NC1CN2CC2C1C#N,3.3463,75.18,-0.2372,0.0281,0.2653,0.150582,30.676,-398.114932,-398.107034,-398.10609,-398.147184,9
91988,OC1CC2CC2C1C#C,2.047,80.5,-0.2479,0.0572,0.3051,0.159473,33.114,-385.85008,-385.841731,-385.840787,-385.882594,9
91989,OC1CC2CC2C1C#N,5.3688,75.19,-0.2801,0.039,0.3191,0.149288,30.996,-401.95962,-401.951632,-401.950688,-401.991965,9
91990,OC1CC2CN2C1C#C,2.8881,76.99,-0.231,0.0494,0.2803,0.147604,32.254,-401.885391,-401.877165,-401.876221,-401.91782,9
91991,OC1CC2CN2C1C#N,3.6621,71.53,-0.247,0.0164,0.2634,0.137653,29.897,-417.997212,-417.989508,-417.988564,-418.02928,9
91992,OC1CC2NC2C1C#C,3.4827,77.02,-0.242,0.057,0.299,0.148757,31.568,-401.89921,-401.891347,-401.890402,-401.931308,9
91993,OC1CC2NC2C1C#N,6.1898,71.78,-0.2681,0.0379,0.306,0.138559,29.414,-418.007904,-418.000425,-417.999481,-418.039804,9
91994,OC1CC2OC2C1C#C,2.7987,73.09,-0.2539,0.0503,0.3043,0.13577,31.001,-421.781715,-421.773866,-421.772922,-421.813872,9
91995,OC1CC2OC2C1C#N,5.75,67.92,-0.2811,0.0298,0.311,0.12555,28.866,-437.889069,-437.881604,-437.880659,-437.92102,9
91996,OC1CN2CC2C1C#C,1.9053,76.79,-0.2313,0.0362,0.2675,0.148193,31.806,-401.891069,-401.883051,-401.882106,-401.923286,9
91997,OC1CN2CC2C1C#N,2.4176,71.6,-0.2478,0.0193,0.2672,0.137842,29.811,-417.998031,-417.990335,-417.989391,-418.030129,9
91998,CC1CC2CC2C1C=O,2.9622,81.8,-0.239,-0.0177,0.2213,0.183269,33.207,-387.100208,-387.091583,-387.090639,-387.133698,9
91999,CC1CC2CC2N1C=O,3.9175,80.06,-0.2266,0.0301,0.2566,0.172234,32.193,-403.17502,-403.166627,-403.165682,-403.208077,9
92000,CC1CC2CN2C1C=O,2.5023,77.5,-0.2389,-0.0272,0.2117,0.17117,32.411,-403.136859,-403.128325,-403.127381,-403.170094,9
92001,CC1CC2NC2C1C=O,3.5809,78.82,-0.2329,-0.0167,0.2162,0.172045,32.241,-403.145469,-403.137078,-403.136133,-403.178696,9
92002,CC1CC2OC2C1C=O,3.0371,74.86,-0.2459,-0.0247,0.2212,0.159198,31.465,-423.029682,-423.021383,-423.020438,-423.062898,9
92003,CC1CN2CC2C1C=O,2.1673,78.46,-0.2385,-0.0256,0.2129,0.171634,32.244,-403.135686,-403.127202,-403.126258,-403.169137,9
92004,CC1OC2CC2C1C=O,1.9518,74.92,-0.237,-0.0261,0.2108,0.158731,31.917,-423.020062,-423.01161,-423.010666,-423.053573,9
92005,CN1CC2NC2C1C=O,3.6176,76.76,-0.2125,-0.0191,0.1934,0.159384,31.664,-419.181004,-419.172446,-419.171502,-419.214786,9
92006,CN1CC2OC2C1C=O,3.4485,72.75,-0.2231,-0.0274,0.1956,0.146491,30.921,-439.063954,-439.055471,-439.054527,-439.097772,9
92007,OC1CC2CC2C1C=O,3.8232,75.2,-0.2361,-0.0133,0.2228,0.159707,31.888,-423.030256,-423.021932,-423.020988,-423.063446,9
92008,OC1CC2CN2C1C=O,1.7443,70.78,-0.2366,-0.0414,0.1952,0.14851,30.199,-439.071368,-439.063618,-439.062673,-439.103565,9
92009,OC1CC2NC2C1C=O,3.944,70.9,-0.2428,-0.0145,0.2282,0.148842,30.178,-439.079408,-439.071629,-439.070685,-439.111797,9
92010,OC1CC2OC2C1C=O,4.1338,67.1,-0.2525,-0.0222,0.2303,0.135871,29.618,-458.961101,-458.953329,-458.952384,-458.993605,9
92011,OC1CN2CC2C1C=O,2.2418,71.32,-0.2357,-0.0416,0.1941,0.148671,30.053,-439.070271,-439.062535,-439.061591,-439.102543,9
92012,CC1CC2CC2C2CC12,0.3056,87.97,-0.2382,0.0778,0.3159,0.208724,33.442,-351.147537,-351.139545,-351.138601,-351.179454,9
92013,CC1CC2CC2C2OC12,1.7695,81.06,-0.2528,0.0827,0.3355,0.184637,31.775,-387.079171,-387.071367,-387.070423,-387.111088,9
92014,CC1CC2NC2C2CN12,1.9008,81.54,-0.2186,0.067,0.2856,0.185354,31.82,-383.227611,-383.219845,-383.218901,-383.25945,9
92015,CC1CC2NC2C2NC12,2.3591,81.6,-0.2264,0.0661,0.2925,0.185868,31.752,-383.232195,-383.224445,-383.2235,-383.264046,9
92016,CC1CC2NC2C2OC12,3.0478,77.82,-0.2402,0.0684,0.3085,0.173087,30.966,-403.116955,-403.109274,-403.108329,-403.14883,9
92017,CC1CC2OC2C2CC12,1.9235,80.7,-0.2524,0.0777,0.3301,0.184631,31.801,-387.076577,-387.068795,-387.067851,-387.108478,9
92018,CC1CC2OC2C2CN12,1.1968,77.61,-0.2278,0.0682,0.296,0.172536,31.064,-403.112169,-403.10448,-403.103536,-403.144027,9
92019,CC1CC2OC2C2NC12,2.9282,77.49,-0.242,0.0677,0.3097,0.173086,30.992,-403.116572,-403.108903,-403.107958,-403.148423,9
92020,CC1CC2OC2C2OC12,3.1933,73.74,-0.2637,0.0636,0.3273,0.160278,30.217,-423.000209,-422.992604,-422.99166,-423.03209,9
92021,CC1CN2CC2C2NC12,2.0544,80.95,-0.216,0.0639,0.2798,0.185706,31.698,-383.220357,-383.212567,-383.211623,-383.252236,9
92022,CC1CN2CC2C2OC12,1.1656,77.26,-0.2251,0.0725,0.2976,0.17283,30.963,-403.106001,-403.098255,-403.097311,-403.137962,9
92023,CC1OC2CC2C2CC12,1.3057,81.55,-0.2356,0.0815,0.3172,0.184175,32.072,-387.071234,-387.063466,-387.062522,-387.102976,9
92024,CC1OC2CC2C2NC12,2.5421,78.45,-0.2331,0.0697,0.3028,0.172769,31.192,-403.113079,-403.105425,-403.104481,-403.144823,9
92025,CC1OC2CC2C2OC12,2.3025,74.68,-0.2507,0.0849,0.3356,0.159975,30.422,-422.997348,-422.989758,-422.988814,-423.029124,9
92026,CC1OC2CC2N2CC12,1.1844,77.43,-0.2145,0.077,0.2915,0.172304,31.469,-403.090667,-403.082957,-403.082013,-403.122434,9
92027,OC1CC2CC2C2CC12,1.4608,80.82,-0.2427,0.071,0.3137,0.185302,32.175,-387.071619,-387.063896,-387.062952,-387.103323,9
92028,OC1CC2CC2C2NC12,1.8536,77.13,-0.2349,0.0678,0.3028,0.174273,31.147,-403.119763,-403.112237,-403.111293,-403.15138,9
92029,OC1CC2CC2C2OC12,1.6159,73.47,-0.2528,0.0766,0.3293,0.161349,30.442,-423.003828,-422.996356,-422.995412,-423.035459,9
92030,OC1CC2CC2N2CC12,2.1046,77.51,-0.2161,0.066,0.2821,0.173559,31.119,-403.104739,-403.097296,-403.096352,-403.136004,9
92031,OC1CC2CN2C2CC12,1.3964,77.86,-0.2193,0.072,0.2913,0.173203,31.405,-403.105651,-403.098032,-403.097087,-403.13728,9
92032,OC1CC2NC2C2NC12,2.4242,73.94,-0.2327,0.0614,0.2941,0.162693,30.351,-419.157864,-419.150456,-419.149511,-419.189452,9
92033,OC1CC2NC2C2OC12,2.7377,70.27,-0.2468,0.0632,0.31,0.149793,29.622,-439.041577,-439.03423,-439.033286,-439.073172,9
92034,OC1CC2OC2C2CC12,2.2099,73.65,-0.2507,0.0686,0.3193,0.161108,30.58,-422.999841,-422.992304,-422.99136,-423.031553,9
92035,OC1CC2OC2C2NC12,2.242,69.92,-0.2442,0.0628,0.3071,0.14986,29.606,-439.041709,-439.034376,-439.033432,-439.073308,9
92036,OC1CC2OC2C2OC12,2.0926,66.26,-0.2616,0.0545,0.3161,0.136942,28.887,-458.924254,-458.916981,-458.916037,-458.955857,9
92037,OC1CN2CC2C2CC12,0.9886,77.28,-0.2147,0.0662,0.2809,0.173751,31.081,-403.105223,-403.097766,-403.096822,-403.136545,9
92038,OC1CN2CC2C2NC12,3.2777,73.68,-0.2164,0.0546,0.271,0.162696,29.767,-419.15191,-419.144743,-419.143799,-419.183128,9
92039,OC1CN2CC2C2OC12,2.0802,70.44,-0.2258,0.0617,0.2876,0.149416,29.455,-439.029028,-439.021734,-439.02079,-439.060399,9
92040,CC1=CC2CC2CC1O,1.3132,84.84,-0.2234,0.0231,0.2465,0.18354,34.145,-387.093407,-387.084804,-387.08386,-387.126261,9
92041,CC1=CC2CN2CC1O,1.8555,81.61,-0.2128,0.0156,0.2284,0.171469,33.358,-403.126613,-403.11804,-403.117096,-403.15951,9
92042,CC1=CC2NC2CC1O,2.9752,80.8,-0.2278,0.0111,0.2389,0.173116,32.417,-403.145398,-403.137348,-403.136404,-403.177486,9
92043,CC1=CC2OC2CC1O,2.6294,76.75,-0.2395,-0.0043,0.2352,0.160199,31.852,-423.028446,-423.020423,-423.019479,-423.060562,9
92044,CC1CC2CC2C=C1C,0.3773,92.18,-0.2175,0.0284,0.2459,0.207138,35.277,-351.167626,-351.158827,-351.157882,-351.200649,9
92045,CC1CC2NC2C=C1C,1.5257,88.6,-0.2245,0.0204,0.2449,0.1958,34.439,-367.208336,-367.199671,-367.198727,-367.241344,9
92046,CC1CC2OC2C=C1C,2.3271,84.23,-0.2341,0.0075,0.2415,0.183024,33.709,-387.092227,-387.083639,-387.082695,-387.12527,9
92047,CC1OC2CC2C=C1C,1.1602,85.69,-0.2225,0.0201,0.2426,0.182641,33.975,-387.088249,-387.079653,-387.078709,-387.121118,9
92048,CC1CC2CC2CC1=O,2.8622,81.46,-0.2348,-0.0104,0.2245,0.183798,33.049,-387.118208,-387.109679,-387.108734,-387.151556,9
92049,CC1CC2CC2NC1=O,3.597,79.12,-0.2347,0.0343,0.269,0.173137,32.351,-403.189473,-403.181224,-403.18028,-403.222231,9
92050,CC1CC2CC2OC1=N,3.0304,80.05,-0.2487,0.0317,0.2804,0.17243,32.192,-403.157799,-403.149602,-403.148658,-403.190561,9
92051,CC1CC2CC2OC1=O,4.1836,74.97,-0.2551,0.0151,0.2702,0.160173,31.318,-423.059767,-423.051687,-423.050743,-423.092416,9
92052,CC1CC2CN2CC1=O,2.2819,78.27,-0.2191,-0.0167,0.2024,0.171564,32.371,-403.149333,-403.140805,-403.139861,-403.183283,9
92053,CC1CC2NC2CC1=O,3.2416,78.28,-0.233,-0.0101,0.2229,0.172047,32.398,-403.159744,-403.15135,-403.150406,-403.193389,9
92054,CC1CC2OC2CC1=O,3.6141,74.6,-0.2428,-0.0149,0.2279,0.159662,31.411,-423.04688,-423.038651,-423.037707,-423.079873,9
92055,CC1CN2CC2CC1=O,1.448,78.36,-0.2301,-0.0176,0.2125,0.171719,32.247,-403.150558,-403.142067,-403.141123,-403.184326,9
92056,CC1NC2CC2CC1=O,2.8222,79.03,-0.2199,-0.0099,0.21,0.172138,32.593,-403.158643,-403.150374,-403.14943,-403.191466,9
92057,CC1NC2CC2NC1=O,3.7236,76.41,-0.2172,0.0332,0.2504,0.161313,32.028,-419.227032,-419.218873,-419.217929,-419.259632,9
92058,CC1NC2CC2OC1=N,3.2001,77.26,-0.2258,0.0301,0.2559,0.160724,31.782,-419.195579,-419.187504,-419.18656,-419.228113,9
92059,CC1NC2CC2OC1=O,4.4699,72.22,-0.2318,0.0132,0.245,0.14842,30.929,-439.097288,-439.089318,-439.088374,-439.129759,9
92060,CC1OC2CC2CC1=O,2.1325,75.19,-0.2267,-0.0169,0.2097,0.159236,31.739,-423.037551,-423.029361,-423.028417,-423.070432,9
92061,CC1OC2CC2NC1=O,3.3603,72.69,-0.2309,0.0239,0.2548,0.14848,31.122,-439.106173,-439.098119,-439.097175,-439.138783,9
92062,CC1OC2CC2OC1=N,2.6727,73.68,-0.2483,0.0209,0.2693,0.147899,30.852,-439.075093,-439.067124,-439.066179,-439.107653,9
92063,CC1OC2CC2OC1=O,3.504,68.6,-0.2494,0.0035,0.2529,0.13563,29.979,-458.976015,-458.96816,-458.967216,-459.008492,9
92064,CN1CC2CC2CC1=O,3.6739,79.16,-0.2275,0.036,0.2635,0.172961,31.987,-403.179522,-403.171144,-403.170199,-403.212555,9
92065,CN1CC2CC2NC1=O,3.7569,76.2,-0.2288,0.0579,0.2867,0.161951,31.319,-419.242042,-419.233842,-419.232897,-419.274826,9
92066,CN1CC2CC2OC1=O,4.7633,72.24,-0.2414,0.0503,0.2917,0.148987,30.287,-439.112149,-439.104006,-439.103062,-439.145208,9
92067,CN1CC2CN2CC1=O,4.1719,76.3,-0.2354,0.0265,0.2619,0.161031,31.098,-419.21182,-419.203581,-419.202637,-419.244711,9
92068,CN1CC2NC2CC1=O,3.929,75.88,-0.2307,0.0349,0.2656,0.161547,31.162,-419.221857,-419.213549,-419.212605,-419.255208,9
92069,CN1CC2OC2CC1=O,3.9059,72.59,-0.24,0.0303,0.2703,0.148778,30.292,-439.109907,-439.101751,-439.100806,-439.142938,9
92070,NC1CC2CC2OC1=O,3.3831,71.18,-0.2441,0.0112,0.2553,0.149497,30.818,-439.103936,-439.095923,-439.094979,-439.136562,9
92071,OC1CC2CC2CC1=O,3.1092,74.37,-0.2566,-0.0257,0.2309,0.160622,31.284,-423.046779,-423.038818,-423.037874,-423.079517,9
92072,OC1CC2CC2NC1=O,4.2106,71.71,-0.2537,0.0213,0.275,0.150234,30.401,-439.118288,-439.110683,-439.109738,-439.150272,9
92073,OC1CC2CC2OC1=N,3.268,72.65,-0.2606,0.02,0.2806,0.149348,30.454,-439.08632,-439.078667,-439.077723,-439.118431,9
92074,OC1CC2CC2OC1=O,3.8318,67.67,-0.2709,0.002,0.2729,0.137166,29.52,-458.986568,-458.979055,-458.978111,-459.018551,9
92075,OC1CC2CN2CC1=O,2.0103,71.24,-0.2335,-0.0317,0.2018,0.148444,30.569,-439.077165,-439.069244,-439.0683,-439.110195,9
92076,OC1CC2NC2CC1=O,4.2164,71.29,-0.257,-0.0232,0.2338,0.149295,30.397,-439.090885,-439.083098,-439.082153,-439.123464,9
92077,OC1CC2OC2CC1=O,3.3247,67.57,-0.2665,-0.0313,0.2352,0.136454,29.658,-458.97481,-458.967119,-458.966175,-459.007265,9
92078,OC1CN2CC2CC1=O,2.5538,71.3,-0.2364,-0.0313,0.2051,0.148495,30.492,-439.077796,-439.069884,-439.06894,-439.111068,9
92079,CC1CC2CC2CC1C,0.2609,91.12,-0.2572,0.0733,0.3305,0.231083,36.746,-352.365759,-352.356644,-352.3557,-352.398847,9
92080,CC1CC2CC2CC1O,1.6821,84.06,-0.2562,0.0628,0.319,0.207434,35.597,-388.29491,-388.285961,-388.285016,-388.327958,9
92081,CC1CC2CC2OC1C,1.2871,84.73,-0.2384,0.0772,0.3156,0.206641,35.37,-388.289302,-388.280401,-388.279456,-388.322262,9
92082,CC1CC2CN2CC1O,1.156,81.34,-0.2129,0.0641,0.277,0.195848,34.465,-404.331274,-404.322627,-404.321682,-404.3639,9
92083,CC1CC2OC2CC1C,1.8187,84.13,-0.2557,0.0759,0.3317,0.207198,34.944,-388.299128,-388.290368,-388.289424,-388.331881,9
92084,CC1CC2OC2CC1O,2.8243,77.01,-0.2532,0.0775,0.3307,0.184255,33.052,-424.232394,-424.224179,-424.223235,-424.264669,9
92085,CC1CN2CC2CC1O,2.3274,81.21,-0.211,0.0613,0.2723,0.195852,34.461,-404.330797,-404.32213,-404.321186,-404.36348,9
92086,CC1OC2CC2CC1O,1.8464,77.59,-0.2489,0.0777,0.3267,0.183627,33.616,-424.219613,-424.211226,-424.210282,-424.252068,9
92087,CC1OC2CC2OC1C,0.7889,78.12,-0.2255,0.083,0.3085,0.182059,34.151,-424.206842,-424.198085,-424.197141,-424.239918,9
92088,OC1CC2CC2CC1O,1.9797,77.18,-0.2523,0.0611,0.3134,0.184857,33.427,-424.225589,-424.217378,-424.216434,-424.257828,9
92089,OC1CC2CN2CC1O,1.2989,73.84,-0.2179,0.06,0.2779,0.172714,32.862,-440.258146,-440.249906,-440.248962,-440.290468,9
92090,OC1CC2NC2CC1O,3.9704,73.52,-0.2437,0.0593,0.303,0.174323,31.748,-440.276734,-440.268991,-440.268047,-440.308637,9
92091,OC1CC2OC2CC1O,2.7466,69.67,-0.254,0.0769,0.331,0.161336,31.258,-460.159945,-460.152222,-460.151278,-460.191854,9
92092,CC1CC2CC2CC=C1,0.1923,91.01,-0.233,0.0248,0.2578,0.208095,34.319,-351.158407,-351.149943,-351.148999,-351.191078,9
92093,CC1CC2CC2OC=N1,2.01,80.37,-0.2353,0.0234,0.2587,0.172291,31.941,-403.141794,-403.133673,-403.132729,-403.174334,9
92094,CC1CC2OC2CC=C1,1.8384,83.27,-0.2424,0.0155,0.258,0.183998,32.749,-387.084149,-387.075911,-387.074967,-387.11675,9
92095,CC1OC2CC2CC=C1,0.9572,84.33,-0.2347,0.02,0.2547,0.183633,32.932,-387.080403,-387.072179,-387.071234,-387.11288,9
92096,OC1CC2CC2CC=C1,1.6573,83.45,-0.2406,0.0116,0.2522,0.184791,33.051,-387.083966,-387.075796,-387.074852,-387.116348,9
92097,OC1CC2CN2CC=C1,1.7329,80.45,-0.2235,0.0039,0.2274,0.172854,32.124,-403.117627,-403.109618,-403.108673,-403.149855,9
92098,OC1CC2NC2CC=C1,1.6364,79.92,-0.2434,0.0104,0.2539,0.173455,32.205,-403.126441,-403.118414,-403.11747,-403.158772,9
92099,OC1CC2OC2CC=C1,1.5568,75.8,-0.2473,0.0027,0.25,0.160586,31.501,-423.008965,-423.001007,-423.000063,-423.041325,9
92100,OC1CN2CC2CC=C1,2.5675,80.28,-0.2129,0.0068,0.2197,0.172661,32.308,-403.112969,-403.104798,-403.103854,-403.145285,9
92101,CC12CC3CC(O)C1C23,1.222,81.71,-0.2419,0.0773,0.3191,0.18408,32.592,-387.076263,-387.068288,-387.067344,-387.108163,9
92102,CC12CC3CC(O)C1N23,1.8984,77.78,-0.2268,0.0676,0.2944,0.172404,31.84,-403.123179,-403.115254,-403.114309,-403.155112,9
92103,CC12CN3CC(O)C1C23,1.218,78.09,-0.2096,0.0736,0.2831,0.172458,31.678,-403.10701,-403.099193,-403.098249,-403.138779,9
92104,CC12OC3CC(O)C1C23,2.4983,73.69,-0.2319,0.079,0.3108,0.160338,30.74,-423.001062,-422.993545,-422.9926,-423.032603,9
92105,CC1CC2CC3(C)C2C13,0.2508,88.51,-0.2411,0.0884,0.3295,0.207464,33.975,-351.150238,-351.141905,-351.140961,-351.182492,9
92106,CC1CC2CC3(O)C2C13,1.3656,81.0,-0.2294,0.0805,0.3099,0.184124,32.625,-387.073976,-387.06607,-387.065125,-387.105788,9
92107,CC1CC2OC3(C)C2C13,1.5677,81.17,-0.2177,0.0874,0.3051,0.183218,32.559,-387.073211,-387.065141,-387.064197,-387.105267,9
92108,CC1CN2CC3(O)C1C23,0.2351,77.34,-0.2155,0.0726,0.2881,0.172364,31.761,-403.103705,-403.095927,-403.094983,-403.135435,9
92109,CC1OC2CC3(C)C2C13,1.6679,81.66,-0.2329,0.0916,0.3245,0.183286,32.543,-387.074983,-387.066922,-387.065978,-387.107023,9
92110,CC1OC2CC3(O)C2C13,1.6056,74.29,-0.2346,0.0736,0.3081,0.159864,31.214,-422.998281,-422.990639,-422.989695,-423.029892,9
92111,CN1CC2OC3(C)C2C13,2.0479,79.22,-0.1959,0.0848,0.2806,0.171109,31.787,-403.099607,-403.091591,-403.090646,-403.131726,9
92112,OC1CC2CC3(O)C2C13,2.1582,74.15,-0.2306,0.0761,0.3067,0.160507,31.367,-422.999333,-422.99172,-422.990776,-423.030882,9
92113,OC1CN2CC3(O)C1C23,2.3647,70.53,-0.2111,0.0688,0.2799,0.148855,30.481,-439.029692,-439.02222,-439.021276,-439.06112,9
92114,CC1CC2CC3(CC3)C12,0.1877,89.17,-0.2525,0.0784,0.3308,0.206518,34.295,-351.117978,-351.109446,-351.108502,-351.151217,9
92115,CC1CC2CC3(CO3)C12,1.7378,82.04,-0.255,0.0647,0.3197,0.182587,32.635,-387.045188,-387.036892,-387.035948,-387.078445,9
92116,CC1CC2OC3(CC3)C12,1.636,82.18,-0.2213,0.0757,0.297,0.182261,32.975,-387.043627,-387.035317,-387.034373,-387.076537,9
92117,CC1CN2CC3(CN3)C12,1.0927,82.24,-0.2146,0.0612,0.2758,0.183852,32.346,-383.194317,-383.186051,-383.185107,-383.227502,9
92118,CC1CN2CC3(CO3)C12,0.5806,78.49,-0.2201,0.0571,0.2772,0.171134,31.605,-403.078105,-403.069969,-403.069025,-403.111086,9
92119,CC1OC2CC3(CC3)C12,1.6113,82.17,-0.2353,0.0789,0.3142,0.182608,32.728,-387.045898,-387.03768,-387.036736,-387.078515,9
92120,CC1OC2CC3(CN3)C12,1.818,78.78,-0.2358,0.0709,0.3067,0.171314,31.857,-403.08826,-403.080149,-403.079205,-403.120916,9
92121,CC1OC2CC3(CO3)C12,2.3268,75.1,-0.2433,0.0612,0.3045,0.15861,31.082,-422.971952,-422.963987,-422.963042,-423.004437,9
92122,CN1CC2OC3(CC3)C12,1.9029,80.39,-0.2104,0.0744,0.2848,0.17013,32.198,-403.076176,-403.067882,-403.066938,-403.109001,9
92123,OC1CC2CC3(CC3)C12,1.5877,81.75,-0.2465,0.0742,0.3207,0.183394,32.879,-387.045899,-387.037763,-387.036819,-387.07852,9
92124,OC1CC2CC3(CN3)C12,2.0671,79.2,-0.2279,0.0669,0.2948,0.171707,32.124,-403.082751,-403.074659,-403.073715,-403.115351,9
92125,OC1CC2CC3(CO3)C12,3.0093,74.65,-0.2477,0.0582,0.3059,0.159855,30.833,-422.975087,-422.967478,-422.966534,-423.006996,9
92126,OC1CC2OC3(CC3)C12,0.9866,74.81,-0.2303,0.0657,0.2959,0.159014,31.579,-422.970578,-422.962648,-422.961703,-423.003027,9
92127,OC1CN2CC3(CC3)C12,1.5429,78.77,-0.2106,0.0542,0.2648,0.171424,32.131,-403.076593,-403.068411,-403.067467,-403.109494,9
92128,OC1CN2CC3(CN3)C12,3.0855,74.74,-0.2229,0.0521,0.275,0.161193,30.296,-419.124451,-419.116965,-419.116021,-419.156266,9
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92143,CC12C3CC1CC(O)C23,1.1359,81.61,-0.2408,0.0816,0.3224,0.183814,32.834,-387.075603,-387.06743,-387.066485,-387.107887,9
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92150,CC1OC2CC3C1C23O,1.194,74.14,-0.2266,0.0732,0.2998,0.159798,31.374,-422.994198,-422.986403,-422.985459,-423.025968,9
92151,CC1OC2CN3C1C23C,0.8725,78.04,-0.2257,0.0864,0.3121,0.17158,31.813,-403.111249,-403.103198,-403.102254,-403.143337,9
92152,CN1CC2NC3C1C23O,2.1173,75.39,-0.1909,0.0731,0.264,0.160591,31.207,-419.131931,-419.124179,-419.123235,-419.163761,9
92153,CN1CC2OC3C1C23C,2.3843,78.66,-0.1951,0.0826,0.2778,0.171177,31.742,-403.094845,-403.086756,-403.085812,-403.127134,9
92154,CN1CC2OC3C1C23O,1.4618,71.49,-0.1984,0.0662,0.2646,0.147771,30.416,-439.015049,-439.007412,-439.006468,-439.046832,9
92155,OC1CC2CC3C1C23O,2.4265,74.04,-0.2424,0.0728,0.3152,0.160432,31.519,-422.996185,-422.988462,-422.987518,-423.027821,9
92156,OC1CC2OC3C1C23O,2.5949,66.11,-0.2336,0.0607,0.2943,0.136855,29.482,-458.916517,-458.909342,-458.908398,-458.947718,9
92157,CC12C3C(CN13)CC2O,2.4246,77.83,-0.2237,0.0711,0.2948,0.172048,32.047,-403.112165,-403.104203,-403.103259,-403.144087,9
92158,CC12C3CC(CC1O)C23,1.3164,81.27,-0.2474,0.0766,0.3241,0.18405,32.63,-387.074267,-387.066308,-387.065364,-387.106056,9
92159,CC12C3CC(CC1O)N23,2.0255,77.47,-0.2283,0.0672,0.2955,0.172425,31.833,-403.121299,-403.113424,-403.112479,-403.153066,9
92160,CC12C3CN(CC1O)C23,1.411,77.7,-0.2101,0.0728,0.2829,0.172451,31.685,-403.105028,-403.097226,-403.096281,-403.136695,9
92161,CC12C3OC(CC1O)C23,2.4062,73.21,-0.2322,0.0772,0.3095,0.160285,30.758,-422.995395,-422.987881,-422.986937,-423.02687,9
92162,CC1CC2CC3C2C13C,0.2662,87.95,-0.2451,0.0873,0.3324,0.207667,33.874,-351.147899,-351.13967,-351.138726,-351.179909,9
92163,CC1CC2CC3C2C13O,1.1021,80.48,-0.2425,0.0715,0.314,0.183766,32.887,-387.070477,-387.06246,-387.061516,-387.102338,9
92164,CC1CC2OC3C2C13C,1.7154,80.51,-0.2188,0.0868,0.3056,0.18328,32.512,-387.067085,-387.059066,-387.058122,-387.098992,9
92165,CC1CC2OC3C2C13O,0.7122,73.0,-0.217,0.0644,0.2813,0.15954,31.419,-422.988163,-422.980406,-422.979462,-423.019877,9
92166,CC1OC2CC3C2C13C,1.5839,81.08,-0.2329,0.0885,0.3214,0.183476,32.463,-387.072784,-387.06479,-387.063846,-387.104645,9
92167,CC1OC2CC3C2C13O,1.7768,73.73,-0.2371,0.0628,0.2999,0.159634,31.434,-422.993375,-422.985608,-422.984664,-423.02506,9
92168,CC1OC2CN3C2C13C,0.6851,77.41,-0.227,0.0836,0.3106,0.171589,31.772,-403.109211,-403.101284,-403.10034,-403.141052,9
92169,CN1CC2OC3C2C13C,2.2415,78.16,-0.1947,0.0844,0.2792,0.171397,31.562,-403.093004,-403.085213,-403.084269,-403.124742,9
92170,OC1CC2CC3C2C13O,1.4504,73.72,-0.2427,0.0731,0.3158,0.16044,31.453,-422.996896,-422.989251,-422.988307,-423.028425,9
92171,OC1CC2OC3C2C13O,1.1858,65.64,-0.2268,0.0681,0.2948,0.136703,29.535,-458.916079,-458.908913,-458.907969,-458.947235,9
92172,OC1CN2CC3C2C13O,1.7883,70.15,-0.2134,0.0679,0.2813,0.148822,30.51,-439.026392,-439.018923,-439.017979,-439.057748,9
92173,CC1CC2CC3C2CC13,0.0791,87.56,-0.2592,0.0847,0.3439,0.209675,31.528,-351.140924,-351.1336,-351.132656,-351.172026,9
92174,CC1CC2CC3C2OC13,1.5239,79.8,-0.2295,0.0784,0.3079,0.185725,30.065,-387.066975,-387.059839,-387.058895,-387.098038,9
92175,CC1CC2OC3C2CC13,1.596,79.92,-0.2291,0.0818,0.3109,0.185723,29.955,-387.069541,-387.062513,-387.061568,-387.100414,9
92176,CC1CC2OC3C2OC13,0.194,72.49,-0.2387,0.0606,0.2993,0.161586,28.525,-422.993285,-422.986445,-422.985501,-423.024109,9
92177,CC1CN2CC3C2CN13,0.1311,80.84,-0.1901,0.0875,0.2776,0.186106,29.942,-383.198541,-383.191489,-383.190545,-383.229438,9
92178,CC1OC2CC3C2CC13,1.3193,80.95,-0.235,0.0849,0.3199,0.185538,30.111,-387.063586,-387.056517,-387.055573,-387.094511,9
92179,CC1OC2CC3C2OC13,2.1003,73.35,-0.2268,0.0687,0.2956,0.161335,28.705,-422.985181,-422.978306,-422.977362,-423.016038,9
92180,CC1OC2CN3C2CC13,0.4002,77.31,-0.2151,0.0832,0.2983,0.173776,29.351,-403.096252,-403.089252,-403.088307,-403.127191,9
92181,CN1CC2CC3C1CN23,1.3629,81.33,-0.2037,0.0839,0.2876,0.186116,29.751,-383.212417,-383.205387,-383.204443,-383.243338,9
92182,CN1CC2OC3C2CC13,2.0534,77.57,-0.2033,0.08,0.2833,0.173546,29.154,-403.098788,-403.091825,-403.090881,-403.129723,9
92183,OC1CC2CC3C1CN23,2.091,76.84,-0.2094,0.0716,0.281,0.174504,29.382,-403.10441,-403.097533,-403.096589,-403.135123,9
92184,OC1CC2CC3C2CC13,1.3321,80.57,-0.2495,0.0776,0.3271,0.186193,30.194,-387.069358,-387.062363,-387.061419,-387.100134,9
92185,OC1CC2CC3C2OC13,1.6112,72.84,-0.2344,0.066,0.3003,0.162096,28.826,-422.993979,-422.98713,-422.986185,-423.024759,9
92186,OC1CC2CN3C2CC13,2.8598,76.88,-0.2066,0.0704,0.2769,0.174529,29.377,-403.103451,-403.096574,-403.095629,-403.134151,9
92187,OC1CC2NC3C2OC13,3.0499,68.97,-0.2304,0.0587,0.2891,0.151523,27.261,-439.037597,-439.031288,-439.030344,-439.067889,9
92188,OC1CC2OC3C2CC13,2.6098,72.43,-0.2419,0.0704,0.3124,0.16287,28.079,-422.999658,-422.993193,-422.992249,-423.030044,9
92189,OC1CC2OC3C2NC13,2.1383,68.7,-0.2285,0.0571,0.2856,0.151543,27.322,-439.041003,-439.034662,-439.033718,-439.071328,9
92190,OC1CC2OC3C2OC13,1.7371,65.05,-0.2427,0.0477,0.2905,0.13871,26.628,-458.921466,-458.915203,-458.914258,-458.951775,9
92191,CC1CC2CC3CC12C3,0.093,89.73,-0.2543,0.0913,0.3456,0.208684,32.376,-351.117787,-351.110179,-351.109235,-351.149271,9
92192,CC1CC2CC3CC12O3,1.709,82.08,-0.2332,0.0813,0.3145,0.184316,31.279,-387.032021,-387.024549,-387.023604,-387.063442,9
92193,CC1CC2OC3CC12C3,1.726,82.27,-0.2357,0.0873,0.3231,0.184489,31.022,-387.032419,-387.025059,-387.024115,-387.063729,9
92194,CC1OC2CC3CC12C3,1.6898,82.49,-0.2428,0.0859,0.3287,0.184614,30.876,-387.034591,-387.027192,-387.026248,-387.065974,9
92195,CC1OC2CC3CC12O3,1.0162,75.03,-0.2443,0.0602,0.3044,0.159959,29.919,-422.94318,-422.935871,-422.934927,-422.974548,9
92196,CN1CC2OC3CC12C3,1.5608,79.04,-0.2203,0.0744,0.2946,0.172594,30.199,-403.061498,-403.05424,-403.053295,-403.092734,9
92197,OC1CC2CC3CC12C3,1.2069,82.6,-0.2469,0.0781,0.325,0.185181,31.158,-387.042336,-387.03498,-387.034036,-387.073626,9
92198,OC1CC2CC3CC12O3,2.2265,75.02,-0.2364,0.0638,0.3001,0.160677,30.12,-422.955888,-422.948631,-422.947687,-422.987155,9
92199,OC1CC2OC3CC12C3,1.7953,75.23,-0.2362,0.0689,0.3051,0.160911,29.83,-422.955998,-422.94888,-422.947935,-422.987123,9
92200,CC1CC2CC3CC1C23,0.2414,87.4,-0.2624,0.075,0.3373,0.208984,31.894,-351.149689,-351.142064,-351.14112,-351.181451,9
92201,CC1CC2CC3OC1C23,1.7048,80.55,-0.2396,0.0733,0.3129,0.185181,30.212,-387.078084,-387.070723,-387.069779,-387.10977,9
92202,CC1CC2OC3CC1C23,1.7842,80.29,-0.2364,0.0743,0.3107,0.185085,30.31,-387.076299,-387.068914,-387.06797,-387.108106,9
92203,CC1CC2OC3CN1C23,0.8469,77.11,-0.2156,0.0665,0.2822,0.173374,29.447,-403.112441,-403.105268,-403.104324,-403.143851,9
92204,CC1CN2CC3OC1C23,0.6287,77.05,-0.2129,0.0666,0.2794,0.173517,29.274,-403.111052,-403.103802,-403.102858,-403.142846,9
92205,CC1OC2CC3CC1C23,1.4577,80.94,-0.2357,0.0758,0.3115,0.184769,30.477,-387.077994,-387.070582,-387.069638,-387.109645,9
92206,CC1OC2CC3OC1C23,1.8103,73.95,-0.2428,0.0709,0.3137,0.160783,28.87,-423.003783,-422.996647,-422.995703,-423.035257,9
92207,CC1OC2CN3CC1C23,1.2742,77.19,-0.2138,0.0694,0.2832,0.173219,29.486,-403.109959,-403.102716,-403.101772,-403.141481,9
92208,OC1CC2CC3CC1C23,1.3521,80.19,-0.2533,0.0686,0.3219,0.185558,30.65,-387.073636,-387.066239,-387.065295,-387.105373,9
92209,OC1CC2CC3OC1C23,2.8637,72.79,-0.2473,0.0546,0.302,0.162254,28.392,-423.004092,-422.997251,-422.996307,-423.035612,9
92210,OC1CC2OC3CC1C23,2.5301,72.96,-0.2537,0.0708,0.3245,0.162633,28.117,-423.003106,-422.996533,-422.995589,-423.033755,9
92211,OC1CN2CC3OC1C23,1.8325,70.03,-0.2134,0.0505,0.2639,0.14985,28.053,-439.028991,-439.021998,-439.021054,-439.060717,9
92212,CC1CC2CC3CC2C13,0.1598,87.55,-0.2734,0.0857,0.3591,0.210437,30.913,-351.163325,-351.156156,-351.155211,-351.194395,9
92213,CC1CC2CC3OC2C13,1.8378,79.59,-0.2353,0.0813,0.3165,0.186261,29.635,-387.082787,-387.075794,-387.07485,-387.11379,9
92214,CC1CC2OC3CC2C13,1.5539,80.55,-0.2306,0.0862,0.3169,0.185976,29.668,-387.087186,-387.080192,-387.079248,-387.118185,9
92215,CC1OC2CC3CC2C13,1.5127,80.68,-0.2324,0.0905,0.3228,0.186126,29.577,-387.088833,-387.081877,-387.080933,-387.11978,9
92216,CC1OC2CC3OC2C13,1.305,72.88,-0.2324,0.0808,0.3132,0.161803,28.346,-423.006349,-422.99955,-422.998606,-423.037247,9
92217,CC1OC2OC3CC2C13,2.4049,73.32,-0.2394,0.088,0.3274,0.162061,28.117,-423.017867,-423.011166,-423.010221,-423.048631,9
92218,OC1CC2CC3CC2C13,1.3151,80.59,-0.2545,0.0758,0.3302,0.186974,29.617,-387.089046,-387.082181,-387.081237,-387.119836,9
92219,OC1CC2CC3OC2C13,2.7545,72.68,-0.2365,0.0674,0.3039,0.16272,28.355,-423.008453,-423.001756,-423.000811,-423.039189,9
92220,OC1CC2OC3CC2C13,2.2034,72.99,-0.2438,0.0793,0.323,0.162892,28.007,-423.013594,-423.007098,-423.006154,-423.044127,9
92221,CC1CC2CC3CC3C12,0.2689,87.61,-0.2544,0.0765,0.3308,0.208737,32.789,-351.147032,-351.13915,-351.138206,-351.178901,9
92222,CC1CC2CC3OC3C12,1.7235,80.75,-0.253,0.081,0.334,0.184595,31.095,-387.079687,-387.072075,-387.071131,-387.111408,9
92223,CC1CC2OC3CC3C12,1.4287,80.34,-0.2275,0.0759,0.3034,0.184382,31.44,-387.067296,-387.059627,-387.058683,-387.099074,9
92224,CC1OC2CC3CC3C12,1.6157,80.87,-0.24,0.0806,0.3206,0.184774,31.149,-387.076949,-387.069348,-387.068403,-387.108606,9
92225,CC1OC2CC3CN3C12,0.6045,77.5,-0.2269,0.088,0.3149,0.173035,30.261,-403.111915,-403.104449,-403.103505,-403.143474,9
92226,CC1OC2CC3NC3C12,2.9898,77.82,-0.2264,0.0676,0.2939,0.173193,30.372,-403.118448,-403.11093,-403.109986,-403.150185,9
92227,CC1OC2CC3OC3C12,2.6539,73.95,-0.2361,0.0788,0.3149,0.160407,29.588,-423.004387,-422.996962,-422.996017,-423.036082,9
92228,CC1OC2CN3CC3C12,1.663,77.29,-0.226,0.0814,0.3074,0.173142,30.184,-403.112571,-403.105124,-403.10418,-403.14412,9
92229,CN1CC2OC3CC3C12,1.7089,78.87,-0.2118,0.0834,0.2952,0.172059,30.534,-403.105898,-403.098217,-403.097273,-403.137971,9
92230,OC1CC2CC3CC3C12,1.2747,80.55,-0.2462,0.0705,0.3166,0.185134,31.551,-387.072361,-387.064729,-387.063785,-387.104079,9
92231,OC1CC2CC3CN3C12,2.5906,77.16,-0.2162,0.0647,0.2808,0.173208,30.769,-403.107504,-403.099966,-403.099022,-403.139142,9
92232,OC1CC2CC3NC3C12,2.943,76.78,-0.235,0.0635,0.2985,0.174662,29.893,-403.124115,-403.116996,-403.116052,-403.15541,9
92233,OC1CC2CC3OC3C12,2.8526,72.94,-0.2484,0.0758,0.3242,0.161635,29.37,-423.008646,-423.001543,-423.000599,-423.039945,9
92234,OC1CC2CN3CC3C12,2.7527,76.99,-0.2191,0.064,0.2832,0.173468,30.621,-403.108515,-403.101018,-403.100073,-403.140163,9
92235,OC1CC2OC3CC3C12,1.6904,73.37,-0.2245,0.0658,0.2903,0.160697,30.215,-422.992278,-422.984862,-422.983918,-423.023904,9
92236,OC1CN2CC3NC3C12,2.9834,73.79,-0.2105,0.0671,0.2776,0.162975,28.884,-419.160885,-419.153906,-419.152962,-419.192099,9
92237,OC1CN2CC3OC3C12,2.2086,69.94,-0.2181,0.0758,0.2939,0.149939,28.325,-439.044297,-439.037347,-439.036402,-439.07552,9
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92251,OC1CC2CC3CCC123,1.2368,82.06,-0.2468,0.0733,0.3202,0.183648,32.2,-387.04621,-387.038187,-387.037242,-387.078664,9
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92254,OC1CC2NC3COC123,2.2964,70.88,-0.218,0.0523,0.2703,0.148476,29.975,-439.008426,-439.000862,-438.999918,-439.040381,9
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92259,OC1CN2CC3OCC123,2.9488,71.33,-0.2203,0.0507,0.271,0.148192,29.588,-438.999549,-438.99199,-438.991046,-439.031575,9
92260,CC1=CCC2CC(O)C12,1.3488,83.64,-0.2271,0.0244,0.2515,0.183765,33.211,-387.100496,-387.09212,-387.091175,-387.133313,9
92261,CC1=CCN2CC(O)C12,1.5818,80.14,-0.2147,0.0175,0.2323,0.172072,32.23,-403.134906,-403.126657,-403.125713,-403.167618,9
92262,CC1CC2CC=C(C)C12,0.246,91.19,-0.2233,0.0327,0.256,0.206962,34.648,-351.172641,-351.163899,-351.162955,-351.205725,9
92263,CC1OC2CC=C(C)C12,1.6998,84.08,-0.2328,0.0246,0.2574,0.183006,33.068,-387.101424,-387.09293,-387.091985,-387.134264,9
92264,CC12C=CCC1CC2O,1.6704,82.85,-0.2367,0.0136,0.2504,0.183391,33.641,-387.09752,-387.089124,-387.08818,-387.130023,9
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92266,CC12N=COC1CC2O,2.6732,71.23,-0.2432,0.0205,0.2637,0.147686,31.287,-439.085967,-439.077806,-439.076862,-439.118612,9
92267,CC1CC2CC=CC12C,0.1254,90.34,-0.2338,0.0263,0.2602,0.206533,35.07,-351.17076,-351.161989,-351.161045,-351.203616,9
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92273,CC1CC2CC=CC2=C1,0.4148,93.74,-0.2046,-0.0107,0.1939,0.184971,31.626,-349.986937,-349.97913,-349.978186,-350.018996,9
92274,CC1OC2CC=CC2=C1,1.2852,86.12,-0.2145,-0.0196,0.1949,0.160755,30.186,-385.906798,-385.899201,-385.898256,-385.93879,9
92275,OC1CC2CC=CC2=C1,2.1654,85.93,-0.2144,-0.0202,0.1942,0.161697,30.291,-385.912059,-385.904581,-385.903637,-385.943876,9
92276,CC1CC2C=CCC2O1,1.3463,82.65,-0.2364,0.0228,0.2591,0.184732,31.396,-387.118977,-387.111045,-387.110101,-387.151738,9
92277,CC1CC2CC=CC2C1,0.2548,90.14,-0.233,0.0328,0.2658,0.208764,32.952,-351.193458,-351.185259,-351.184315,-351.226331,9
92278,CC1CC2CC=CC2O1,1.5675,81.64,-0.2384,0.0197,0.2581,0.185062,31.334,-387.116494,-387.108592,-387.107648,-387.14916,9
92279,CC1CC2N=COC2O1,1.1019,70.07,-0.2594,0.0162,0.2756,0.150248,28.49,-439.120517,-439.113169,-439.112224,-439.152518,9
92280,CC1CC2OC=NC2C1,1.8505,77.97,-0.2451,0.0267,0.2719,0.173988,30.164,-403.188948,-403.181268,-403.180324,-403.221288,9
92281,CC1OC2CC=CC2O1,1.0818,76.22,-0.2499,0.0156,0.2655,0.160677,29.844,-423.050068,-423.042364,-423.04142,-423.082587,9
92282,CN1CC2OC=NC2C1,1.7405,74.34,-0.2193,0.0226,0.2419,0.162539,29.104,-419.21641,-419.208897,-419.207953,-419.248629,9
92283,OC1CC2CC=CC2C1,1.3741,82.83,-0.2335,0.0303,0.2638,0.18532,31.74,-387.116767,-387.108824,-387.10788,-387.149466,9
92284,OC1CC2OC=NC2C1,2.746,70.71,-0.2466,0.0238,0.2705,0.150442,28.973,-439.111149,-439.10372,-439.102776,-439.143306,9
92285,CC1CC2CC=CCC12,0.3184,89.26,-0.2344,0.027,0.2614,0.208253,33.481,-351.165488,-351.157167,-351.156223,-351.19841,9
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92288,CC1NC2CN=COC12,3.0552,75.79,-0.2276,0.0331,0.2606,0.161794,30.106,-419.198433,-419.190628,-419.189684,-419.23091,9
92289,CC1OC2CC=CCC12,1.5255,82.62,-0.2387,0.0203,0.259,0.184307,32.014,-387.091614,-387.083441,-387.082497,-387.12472,9
92290,CC1OC2CN=COC12,2.3499,71.72,-0.2446,0.0224,0.267,0.149082,29.233,-439.081602,-439.073838,-439.072894,-439.114399,9
92291,CN1CC2OC=NCC12,2.6969,76.52,-0.2198,0.033,0.2528,0.161183,29.868,-419.191575,-419.183744,-419.1828,-419.224035,9
92292,OC1CC2CC=CCC12,1.6996,81.92,-0.2408,0.0149,0.2557,0.185052,31.961,-387.093318,-387.085403,-387.084459,-387.125952,9
92293,OC1CC2CN=COC12,1.5188,71.34,-0.2524,0.021,0.2734,0.150046,29.308,-439.082446,-439.074997,-439.074052,-439.114406,9
92294,OC1CC2OC=NCC12,2.304,70.64,-0.2547,0.0096,0.2643,0.14986,29.281,-439.079899,-439.072416,-439.071472,-439.112189,9
92295,CC1CC2CCC(=O)C12,2.786,81.26,-0.231,-0.0166,0.2144,0.18367,32.517,-387.120689,-387.112369,-387.111425,-387.153705,9
92296,CC1CC2CCC(=O)N12,3.7326,79.19,-0.2334,0.0239,0.2573,0.172918,31.336,-403.184312,-403.176222,-403.175278,-403.217006,9
92297,CC1CC2CNC(=O)C12,3.5969,78.41,-0.2338,0.0319,0.2657,0.173248,31.635,-403.19265,-403.184467,-403.183523,-403.225535,9
92298,CC1CC2CNC(=O)N12,4.1471,75.2,-0.2325,0.0549,0.2874,0.161677,30.855,-419.241791,-419.233671,-419.232727,-419.274722,9
92299,CC1CC2COC(=N)C12,2.9797,79.37,-0.2528,0.0246,0.2774,0.172878,31.342,-403.165851,-403.157746,-403.156802,-403.198729,9
92300,CC1CC2COC(=O)C12,4.2507,74.3,-0.2586,0.0101,0.2687,0.160739,30.378,-423.068199,-423.060248,-423.059304,-423.100976,9
92301,CC1CC2COC(=O)N12,4.9423,71.2,-0.2497,0.0376,0.2873,0.149382,29.357,-439.118723,-439.110896,-439.109952,-439.151646,9
92302,CC1CC2OCC(=O)C12,2.0642,74.23,-0.2385,-0.0287,0.2098,0.159384,31.06,-423.038795,-423.030657,-423.029713,-423.071821,9
92303,CC1OC2CCC(=O)C12,1.6153,74.47,-0.2389,-0.0245,0.2144,0.159701,30.934,-423.049037,-423.040977,-423.040033,-423.081771,9
92304,CC1OC2CNC(=O)C12,2.5403,71.4,-0.2419,0.0238,0.2657,0.149346,30.015,-439.119343,-439.111444,-439.1105,-439.151979,9
92305,CC1OC2COC(=N)C12,1.8337,72.37,-0.2614,0.0155,0.2769,0.148882,29.721,-439.092563,-439.084723,-439.083779,-439.125282,9
92306,CC1OC2COC(=O)C12,3.2145,67.4,-0.265,0.0006,0.2656,0.136819,28.729,-458.993803,-458.986157,-458.985213,-459.026272,9
92307,CN1CC2CCC(=O)C12,3.0429,79.35,-0.2115,-0.0163,0.1951,0.171935,31.616,-403.15363,-403.145321,-403.144377,-403.18671,9
92308,CN1CC2CNC(=O)C12,3.8521,76.25,-0.2122,0.0292,0.2414,0.161522,30.682,-419.223364,-419.215236,-419.214291,-419.256246,9
92309,CN1CC2COC(=N)C12,2.7974,76.56,-0.2158,0.0164,0.2322,0.161245,30.355,-419.198126,-419.190173,-419.189229,-419.230711,9
92310,CN1CC2COC(=O)C12,3.7851,71.48,-0.2205,0.0021,0.2226,0.149061,29.447,-439.099349,-439.091515,-439.09057,-439.131871,9
92311,CN1CC2NCC(=O)C12,2.6177,75.93,-0.2059,-0.0198,0.1861,0.160407,31.191,-419.19013,-419.181833,-419.180889,-419.223331,9
92312,CN1CC2OCC(=O)C12,2.4262,72.75,-0.2205,-0.0282,0.1923,0.147461,30.236,-439.070046,-439.061855,-439.060911,-439.103254,9
92313,OC1CC2CCC(=O)C12,4.0063,74.44,-0.2288,-0.0115,0.2173,0.160105,31.267,-423.044438,-423.036368,-423.035424,-423.077411,9
92314,OC1CC2CNC(=O)C12,4.5176,71.0,-0.2504,0.0176,0.268,0.150194,29.984,-439.121282,-439.11368,-439.112735,-439.153345,9
92315,OC1CC2COC(=N)C12,3.6277,72.04,-0.2509,0.0106,0.2615,0.149825,29.582,-439.095696,-439.088215,-439.087271,-439.1277,9
92316,OC1CC2COC(=O)C12,4.387,67.0,-0.2642,-0.0046,0.2597,0.137529,28.873,-458.995544,-458.988099,-458.987154,-459.027541,9
92317,OC1CC2NCC(=O)C12,3.3722,70.37,-0.2285,-0.0387,0.1898,0.148706,30.673,-439.084718,-439.076806,-439.075862,-439.117393,9
92318,OC1CC2OCC(=O)C12,1.9128,67.04,-0.2553,-0.046,0.2093,0.135855,29.761,-458.964421,-458.956614,-458.95567,-458.997063,9
92319,OC1CN2CCC(=O)C12,1.3912,70.59,-0.2196,-0.0274,0.1922,0.148272,30.353,-439.081257,-439.073286,-439.072342,-439.114212,9
92320,CC1=C2C(O)CC2CC1,1.1702,87.38,-0.2119,0.0246,0.2366,0.18283,34.076,-387.081119,-387.072286,-387.071342,-387.114353,9
92321,CC1=C2C(O)CC2OC1,1.1491,79.25,-0.228,0.005,0.233,0.15907,32.296,-422.998982,-422.990515,-422.989571,-423.031947,9
92322,CC1CC2CCC(C)=C12,0.2538,94.06,-0.2109,0.0311,0.2419,0.206326,35.287,-351.157215,-351.148157,-351.147212,-351.190611,9
92323,CC1CC2OCC(C)=C12,1.7739,86.66,-0.2187,0.0163,0.2351,0.182271,33.736,-387.074042,-387.065185,-387.064241,-387.107347,9
92324,CC1OC2CCC(C)=C12,1.8207,86.13,-0.225,0.0145,0.2395,0.18242,33.738,-387.075959,-387.067158,-387.066214,-387.109179,9
92325,CC1CC2CCC(C)C12,0.1779,91.35,-0.2712,0.071,0.3422,0.231249,35.939,-352.368695,-352.359807,-352.358863,-352.40181,9
92326,CC1CC2CCC(O)C12,1.3805,84.26,-0.2533,0.0661,0.3194,0.207682,34.748,-388.294813,-388.286159,-388.285215,-388.327688,9
92327,CC1CC2COC(C)C12,1.3855,84.65,-0.245,0.0717,0.3167,0.207494,34.16,-388.293122,-388.284505,-388.283561,-388.326322,9
92328,CC1CC2OCC(C)C12,1.5464,84.03,-0.2393,0.0678,0.307,0.207269,34.429,-388.290764,-388.282052,-388.281108,-388.323959,9
92329,CC1CC2OCC(O)C12,1.0971,76.98,-0.2427,0.0579,0.3006,0.183644,33.269,-424.21511,-424.206616,-424.205672,-424.248137,9
92330,CC1CCC2CC(O)C12,1.5454,83.98,-0.2471,0.0576,0.3047,0.207478,34.826,-388.296631,-388.287905,-388.286961,-388.329789,9
92331,CC1COC2CC(O)C12,0.4693,76.87,-0.2464,0.0532,0.2996,0.183447,33.309,-424.217985,-424.209453,-424.208509,-424.251213,9
92332,CC1COC2CN(C)C12,1.568,82.19,-0.2124,0.0802,0.2926,0.195163,33.598,-404.334293,-404.325587,-404.324642,-404.367368,9
92333,CC1OC2CCC(C)C12,1.6305,84.51,-0.2377,0.0746,0.3123,0.20738,34.365,-388.299723,-388.291099,-388.290155,-388.332484,9
92334,CC1OC2CCC(O)C12,2.2552,77.47,-0.2383,0.0638,0.3021,0.183728,33.203,-424.225382,-424.21697,-424.216026,-424.257966,9
92335,CC1OC2COC(C)C12,2.0082,77.76,-0.2437,0.0755,0.3192,0.183454,32.645,-424.222526,-424.214205,-424.21326,-424.255113,9
92336,CC1OCC2CC(O)C12,2.2996,77.36,-0.2446,0.0649,0.3095,0.184351,32.458,-424.224123,-424.216073,-424.215129,-424.256344,9
92337,CN1CC2OCC(O)C12,2.1827,74.5,-0.2261,0.0707,0.2968,0.172338,31.699,-440.259633,-440.251483,-440.250539,-440.292317,9
92338,OC1CC2CCC(O)C12,2.0782,76.62,-0.2445,0.0527,0.2972,0.185097,32.722,-424.226539,-424.218497,-424.217553,-424.258908,9
92339,OC1CC2OCC(O)C12,3.2364,69.6,-0.2377,0.0493,0.287,0.160576,31.582,-460.147216,-460.139208,-460.138264,-460.179764,9
92340,CC1CC2CC(CO2)O1,0.955,76.69,-0.2403,0.0796,0.3199,0.185608,30.981,-424.239301,-424.231767,-424.230823,-424.270858,9
92341,CC1CC2CCC(C1)O2,1.3237,82.89,-0.2384,0.0711,0.3095,0.20991,32.448,-388.319315,-388.311503,-388.310559,-388.351043,9
92342,CC1CC2CCC(C2)C1,0.1078,90.78,-0.2846,0.076,0.3606,0.233683,33.859,-352.399583,-352.391563,-352.390619,-352.431471,9
92343,CC1CC2CCC(C2)O1,1.2687,84.15,-0.2365,0.0776,0.3141,0.209465,32.537,-388.323348,-388.315562,-388.314618,-388.355071,9
92344,CC1CC2CCC(O2)O1,2.0477,76.67,-0.2484,0.0793,0.3277,0.185699,30.935,-424.255759,-424.248215,-424.247271,-424.28739,9
92345,CC1CC2COC(C1)O2,1.4754,76.03,-0.2468,0.0765,0.3233,0.185879,30.79,-424.247665,-424.24012,-424.239176,-424.279221,9
92346,CC1CC2COC(C2)C1,1.465,83.89,-0.2377,0.078,0.3157,0.209594,32.365,-388.322638,-388.314835,-388.313891,-388.35443,9
92347,CC1CC2COC(C2)O1,2.2132,77.0,-0.2478,0.0805,0.3283,0.185652,30.852,-424.253394,-424.24587,-424.244926,-424.284992,9
92348,CC1OC2CCC(C2)O1,1.6399,77.19,-0.2515,0.079,0.3305,0.185431,31.087,-424.251737,-424.244232,-424.243288,-424.283212,9
92349,CN1CC2COC(C1)O2,1.7212,74.39,-0.216,0.0823,0.2983,0.173769,29.801,-440.283706,-440.27625,-440.275306,-440.31533,9
92350,OC1CC2CCC(C1)O2,1.0912,75.78,-0.2464,0.0574,0.3038,0.186169,31.385,-424.247084,-424.239391,-424.238447,-424.278877,9
92351,OC1CC2CCC(C2)C1,1.4304,83.52,-0.2549,0.0737,0.3286,0.210219,32.682,-388.323715,-388.315943,-388.314999,-388.355411,9
92352,OC1CC2COC(C1)O2,1.1504,68.88,-0.2555,0.0792,0.3347,0.162859,29.022,-460.178483,-460.171507,-460.170563,-460.209472,9
92353,OC1CC2COC(C2)C1,0.5092,76.66,-0.2395,0.0777,0.3171,0.186035,31.241,-424.246595,-424.239003,-424.238059,-424.278249,9
92354,CC12CC(CO1)CC2O,2.3178,76.78,-0.2427,0.0759,0.3187,0.184674,32.421,-424.248824,-424.240998,-424.240053,-424.280518,9
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92358,CC12COC(CC1O)O2,2.3599,69.43,-0.2477,0.066,0.3137,0.160212,31.494,-460.173989,-460.166042,-460.165098,-460.206004,9
92359,CC12OCC(CC1O)O2,2.51,69.85,-0.2472,0.0671,0.3144,0.159908,31.576,-460.173888,-460.165894,-460.16495,-460.206012,9
92360,CC1CC2CC1(C)CO2,1.6318,83.79,-0.2349,0.0771,0.312,0.207783,34.107,-388.315024,-388.30672,-388.305776,-388.347133,9
92361,CC1CC2CC1(O)CO2,1.0328,76.64,-0.2414,0.0633,0.3047,0.184087,33.023,-424.240197,-424.23211,-424.231166,-424.272138,9
92362,CC1CC2CCC1(C)C2,0.0816,90.75,-0.2769,0.0746,0.3515,0.231964,35.556,-352.393708,-352.385154,-352.38421,-352.42608,9
92363,CC1CC2CCC1(C)O2,1.3285,83.41,-0.2466,0.0753,0.3219,0.207823,34.246,-388.323522,-388.315104,-388.314159,-388.355942,9
92364,CC1CC2CCC1(O)C2,1.2989,83.43,-0.2501,0.0707,0.3208,0.20838,34.427,-388.320417,-388.312127,-388.311183,-388.352525,9
92365,CC1CC2COC1(C)C2,1.4578,84.01,-0.2344,0.0776,0.312,0.207605,34.213,-388.320049,-388.311674,-388.31073,-388.352263,9
92366,CC1CC2COC1(C)O2,1.3966,76.49,-0.2478,0.0801,0.3279,0.183686,32.718,-424.252969,-424.244795,-424.24385,-424.285146,9
92367,CC1CC2OCC1(C)O2,1.9147,76.3,-0.2471,0.0769,0.324,0.183742,32.679,-424.248816,-424.240618,-424.239674,-424.281132,9
92368,CC1OC2CC1(C)CO2,2.5397,76.6,-0.2457,0.0772,0.3229,0.18391,32.541,-424.246862,-424.238827,-424.237882,-424.27878,9
92369,CC1OC2CC1(O)CO2,2.3702,69.61,-0.2503,0.0563,0.3065,0.160104,31.497,-460.169942,-460.162093,-460.161149,-460.201745,9
92370,CC1OC2CCC1(C)C2,1.488,83.96,-0.2322,0.0769,0.3091,0.207675,34.244,-388.319483,-388.311153,-388.310208,-388.351612,9
92371,CC1OC2CCC1(C)O2,1.7746,76.5,-0.2435,0.0783,0.3218,0.183605,32.816,-424.253622,-424.24543,-424.244486,-424.285825,9
92372,CC1OC2CCC1(O)C2,1.4888,76.63,-0.2362,0.0638,0.3,0.183997,33.179,-424.243571,-424.23544,-424.234496,-424.275569,9
92373,CC1OC2COC1(C)C2,1.3004,77.23,-0.2365,0.0824,0.3189,0.183388,32.842,-424.243404,-424.235285,-424.234341,-424.275368,9
92374,OC1CC2CC1(O)CO2,2.8215,69.58,-0.241,0.059,0.3,0.160921,31.497,-460.169563,-460.16186,-460.160916,-460.201191,9
92375,OC1CC2CCC1(O)C2,1.9965,76.3,-0.2489,0.0681,0.317,0.184986,33.167,-424.247091,-424.239056,-424.238112,-424.27902,9
92376,CC1CC2CCC12C#C,0.7201,89.18,-0.2409,0.0422,0.2831,0.181805,35.053,-349.903824,-349.894864,-349.893919,-349.937308,9
92377,CC1CC2CCC12C#N,4.244,83.36,-0.2797,0.0219,0.3016,0.171863,32.751,-366.0126,-366.004046,-366.003102,-366.045957,9
92378,CC1CC2CNC12C#N,3.4169,80.33,-0.2436,0.0105,0.2541,0.160497,32.099,-382.052328,-382.04396,-382.043015,-382.085168,9
92379,CC1CC2COC12C#C,1.7906,82.1,-0.2452,0.0202,0.2654,0.158054,33.187,-385.826116,-385.817508,-385.816564,-385.859172,9
92380,CC1CC2COC12C#N,4.5307,76.37,-0.2708,-0.0012,0.2696,0.147802,31.114,-401.931877,-401.923616,-401.922672,-401.964773,9
92381,CC1CC2NCC12C#N,3.3967,80.01,-0.2406,0.0174,0.2581,0.160548,32.054,-382.05051,-382.04214,-382.041196,-382.083488,9
92382,CC1CC2OCC12C#C,1.4866,81.82,-0.2464,0.0303,0.2767,0.158145,33.194,-385.824913,-385.816275,-385.815331,-385.858252,9
92383,CC1CC2OCC12C#N,3.328,76.23,-0.2655,0.0085,0.274,0.147925,31.062,-401.931907,-401.923617,-401.922673,-401.965122,9
92384,CC1CN2CCC12C#N,4.7613,79.46,-0.2353,0.0047,0.24,0.160086,31.849,-382.042977,-382.034572,-382.033628,-382.076182,9
92385,CC1NC2CNC12C#C,1.8079,82.85,-0.2209,0.0269,0.2478,0.159051,33.743,-381.985508,-381.976869,-381.975925,-382.018401,9
92386,CC1NC2CNC12C#N,2.7847,77.24,-0.2399,0.0054,0.2453,0.148931,31.583,-398.091761,-398.083521,-398.082577,-398.124419,9
92387,CC1NC2COC12C#C,2.3328,78.87,-0.2297,0.0158,0.2455,0.146488,32.678,-401.866338,-401.857841,-401.856897,-401.899232,9
92388,CC1NC2COC12C#N,3.9803,73.27,-0.2492,-0.0063,0.243,0.136194,30.623,-417.971371,-417.963218,-417.962274,-418.004102,9
92389,CC1OC2CCC12C#C,1.1731,82.03,-0.2433,0.032,0.2753,0.157779,33.462,-385.83033,-385.821614,-385.820669,-385.863699,9
92390,CC1OC2CCC12C#N,3.2131,76.46,-0.2632,0.0103,0.2735,0.14764,31.28,-401.937395,-401.929061,-401.928117,-401.970558,9
92391,CC1OC2CNC12C#C,1.9488,78.95,-0.2308,0.0197,0.2506,0.146476,32.722,-401.869455,-401.860946,-401.860002,-401.902336,9
92392,CC1OC2CNC12C#N,2.3043,73.43,-0.2529,-0.0025,0.2504,0.136251,30.628,-417.974497,-417.96637,-417.965426,-418.007155,9
92393,CC1OC2COC12C#C,1.0294,75.11,-0.2482,0.008,0.2561,0.133862,31.671,-421.750118,-421.741761,-421.740817,-421.782949,9
92394,CC1OC2COC12C#N,3.0011,69.59,-0.2715,-0.015,0.2565,0.123541,29.639,-437.853767,-437.845756,-437.844812,-437.886425,9
92395,CN1CC2CCC12C#N,3.5492,80.76,-0.2272,0.0125,0.2397,0.159737,32.047,-382.0453,-382.036814,-382.03587,-382.078271,9
92396,CN1CC2NCC12C#N,2.682,77.46,-0.2268,0.0063,0.233,0.148296,31.431,-398.081271,-398.072903,-398.071959,-398.114121,9
92397,CN1CC2OCC12C#C,1.8778,79.04,-0.2159,0.0191,0.235,0.146027,32.425,-401.85674,-401.848197,-401.847253,-401.889673,9
92398,CN1CC2OCC12C#N,2.382,73.59,-0.2361,-0.0027,0.2334,0.13574,30.394,-417.961796,-417.95358,-417.952636,-417.994593,9
92399,NC1CC2CNC12C#N,2.8467,77.27,-0.2366,0.0074,0.244,0.15002,31.383,-398.099779,-398.091674,-398.09073,-398.132356,9
92400,NC1CC2COC12C#N,3.6309,73.38,-0.2462,-0.0047,0.2416,0.137303,30.476,-417.978318,-417.970304,-417.96936,-418.010915,9
92401,NC1CN2CCC12C#N,5.5247,76.09,-0.2351,0.0069,0.242,0.149073,31.628,-398.086896,-398.078489,-398.077545,-398.120129,9
92402,OC1CC2CCC12C#C,1.863,81.97,-0.2408,0.038,0.2788,0.158372,33.772,-385.829361,-385.820711,-385.819766,-385.862478,9
92403,OC1CC2CCC12C#N,5.0101,76.24,-0.2734,0.0175,0.2909,0.148377,31.482,-401.937327,-401.929093,-401.928149,-401.970255,9
92404,OC1CC2CNC12C#N,4.0757,73.19,-0.2604,0.0013,0.2617,0.137565,30.128,-417.980686,-417.972891,-417.971947,-418.013048,9
92405,OC1CC2COC12C#C,3.0128,75.27,-0.246,0.0184,0.2644,0.134049,32.202,-421.745209,-421.736631,-421.735687,-421.778493,9
92406,OC1CC2COC12C#N,3.4084,69.58,-0.2619,-0.0086,0.2532,0.124026,29.882,-437.853259,-437.84512,-437.844175,-437.887023,9
92407,OC1CC2NCC12C#N,4.338,73.25,-0.2564,0.0131,0.2695,0.137634,30.179,-417.977085,-417.969325,-417.968381,-418.009287,9
92408,OC1CC2OCC12C#C,0.9835,74.8,-0.2489,0.0272,0.2761,0.134874,31.693,-421.750139,-421.741927,-421.740983,-421.783044,9
92409,OC1CC2OCC12C#N,3.3503,69.32,-0.2737,0.005,0.2787,0.124722,29.525,-437.856198,-437.848367,-437.847423,-437.888874,9
92410,OC1CN2CCC12C#C,1.7805,78.36,-0.2176,0.0231,0.2408,0.146516,32.902,-401.860388,-401.851748,-401.850804,-401.89374,9
92411,OC1CN2CCC12C#N,3.7137,72.73,-0.2391,-0.0003,0.2388,0.136725,30.466,-417.968676,-417.960637,-417.959692,-418.001463,9
92412,CC1CC2CCC12C=O,2.8483,83.24,-0.2429,-0.0238,0.2191,0.182094,33.591,-387.082416,-387.073578,-387.072634,-387.11617,9
92413,CC1CC2COC12C=O,2.5982,75.82,-0.2437,-0.0386,0.2051,0.158003,32.048,-423.005541,-422.996906,-422.995962,-423.039053,9
92414,CC1CC2OCC12C=O,3.1007,75.98,-0.2513,-0.0358,0.2155,0.158226,31.9,-423.002109,-422.993536,-422.992591,-423.035722,9
92415,CC1CN2CCC12C=O,2.9554,78.91,-0.2233,-0.0313,0.192,0.170442,32.667,-403.114604,-403.105891,-403.104947,-403.148416,9
92416,CC1NC2COC12C=O,2.0066,73.02,-0.2357,-0.0428,0.1929,0.146563,31.489,-439.046159,-439.037688,-439.036744,-439.079358,9
92417,CC1OC2CCC12C=O,1.3623,76.24,-0.2522,-0.0345,0.2177,0.158122,32.017,-423.008129,-422.999585,-422.998641,-423.041526,9
92418,CC1OC2CNC12C=O,1.0174,73.18,-0.2379,-0.0446,0.1933,0.146886,31.219,-439.048832,-439.040507,-439.039562,-439.081774,9
92419,CC1OC2COC12C=O,1.816,69.04,-0.2545,-0.05,0.2046,0.133966,30.5,-458.928512,-458.920189,-458.919245,-458.96163,9
92420,CN1CC2CCC12C=O,2.5821,80.71,-0.2116,-0.0322,0.1794,0.169904,32.97,-403.113376,-403.104535,-403.103591,-403.146992,9
92421,CN1CC2OCC12C=O,2.8873,73.56,-0.2221,-0.0454,0.1766,0.146106,31.244,-439.03075,-439.022229,-439.021285,-439.06413,9
92422,OC1CC2CCC12C=O,3.0076,75.98,-0.2461,-0.0284,0.2177,0.158522,32.404,-423.007902,-422.999331,-422.998387,-423.041315,9
92423,OC1CC2COC12C=O,3.492,68.53,-0.2494,-0.045,0.2044,0.134872,30.387,-458.931254,-458.923086,-458.922142,-458.964419,9
92424,OC1CC2OCC12C=O,2.4792,68.83,-0.2563,-0.04,0.2163,0.134603,30.705,-458.926529,-458.918167,-458.917223,-458.960152,9
92425,OC1CN2CCC12C=O,1.6561,71.73,-0.2267,-0.0336,0.1931,0.147016,31.37,-439.039998,-439.031567,-439.030622,-439.073511,9
92426,CC1CC2CCC1C2=O,2.8493,80.83,-0.2273,-0.0047,0.2225,0.185486,31.561,-387.131806,-387.123912,-387.122968,-387.164088,9
92427,CC1CC2COC1C2=O,2.5249,74.22,-0.2284,-0.0211,0.2072,0.160964,30.222,-423.048571,-423.040844,-423.0399,-423.080696,9
92428,CC1CC2OCC1C2=O,2.6983,74.2,-0.2275,-0.0203,0.2072,0.161032,30.232,-423.046604,-423.038897,-423.037952,-423.07876,9
92429,CC1NC2COC1C2=O,1.8212,71.21,-0.2176,-0.023,0.1946,0.149469,29.736,-439.085792,-439.078181,-439.077237,-439.117764,9
92430,CC1OC2CCC1C2=O,2.6373,74.34,-0.2279,-0.0201,0.2078,0.160862,30.383,-423.051491,-423.043772,-423.042828,-423.083582,9
92431,CC1OC2CNC1C2=O,1.8354,71.16,-0.2163,-0.0231,0.1932,0.149382,29.838,-439.087436,-439.079782,-439.078838,-439.119458,9
92432,CC1OC2COC1C2=O,1.6072,67.7,-0.2332,-0.0336,0.1997,0.136489,28.961,-458.96527,-458.957768,-458.956824,-458.997148,9
92433,CC1OC2OCC1C2=O,2.8371,67.27,-0.2356,-0.0284,0.2073,0.137039,28.693,-458.974014,-458.966603,-458.965659,-459.005898,9
92434,CN1CC2NCC1C2=O,2.2356,75.21,-0.2049,-0.0117,0.1931,0.161812,30.331,-419.197575,-419.189785,-419.188841,-419.229748,9
92435,CN1CC2OCC1C2=O,2.8042,71.71,-0.2156,-0.0225,0.1931,0.148822,29.542,-439.075356,-439.067683,-439.066738,-439.107452,9
92436,OC1CC2CCC1C2=O,2.9088,73.79,-0.2326,-0.0094,0.2232,0.161806,30.411,-423.05751,-423.049821,-423.048877,-423.089662,9
92437,OC1CC2CNC1C2=O,2.1566,70.36,-0.2251,-0.0221,0.203,0.150923,29.128,-439.098089,-439.090848,-439.089904,-439.129732,9
92438,OC1CC2COC1C2=O,3.2801,67.26,-0.2303,-0.0262,0.2041,0.137199,29.054,-458.968272,-458.960739,-458.959795,-459.000367,9
92439,OC1CC2NCC1C2=O,1.9738,70.27,-0.2183,-0.0188,0.1995,0.150466,29.752,-439.092908,-439.085349,-439.084404,-439.125211,9
92440,OC1CC2OCC1C2=O,2.8355,67.14,-0.231,-0.0255,0.2055,0.137313,29.106,-458.971648,-458.96416,-458.963216,-459.003573,9
92441,CC1C2CC(O)C1CO2,1.2423,76.91,-0.2379,0.0751,0.3129,0.184699,32.505,-424.23626,-424.228232,-424.227288,-424.268206,9
92442,CC1C2CCC1C(O)C2,1.2611,83.76,-0.2562,0.0788,0.335,0.20861,34.052,-388.317091,-388.308758,-388.307814,-388.349371,9
92443,CC1C2COC1C(O)C2,2.1159,76.9,-0.24,0.0762,0.3162,0.184501,32.584,-424.238408,-424.230256,-424.229311,-424.270625,9
92444,CC1CC2CCC1C2C,0.1508,90.72,-0.2793,0.0761,0.3554,0.232646,35.052,-352.389003,-352.380521,-352.379577,-352.421359,9
92445,CC1CC2CCC1C2O,1.5183,83.11,-0.2475,0.0635,0.311,0.208789,34.096,-388.314832,-388.30647,-388.305526,-388.347198,9
92446,CC1CC2COC1C2C,1.633,83.85,-0.2343,0.0798,0.3141,0.208469,33.579,-388.311983,-388.303708,-388.302764,-388.344195,9
92447,CC1CC2COC1C2O,1.0026,76.65,-0.235,0.0661,0.3011,0.184756,32.427,-424.237277,-424.229232,-424.228287,-424.269326,9
92448,CC1CC2OCC1C2C,1.6971,83.83,-0.2328,0.0797,0.3125,0.208459,33.617,-388.309816,-388.301549,-388.300605,-388.342054,9
92449,CC1CC2OCC1C2O,0.9951,76.66,-0.2344,0.0668,0.3012,0.184735,32.498,-424.235313,-424.227266,-424.226322,-424.267384,9
92450,CC1OC2CCC1C2C,1.4465,84.05,-0.2331,0.0809,0.314,0.208193,33.8,-388.315815,-388.307505,-388.30656,-388.34806,9
92451,CC1OC2CCC1C2O,1.4847,76.39,-0.2413,0.0766,0.3179,0.185027,32.308,-424.242424,-424.234544,-424.2336,-424.274267,9
92452,CC1OC2COC1C2C,1.3203,77.15,-0.2392,0.0888,0.328,0.183949,32.324,-424.23636,-424.228248,-424.227304,-424.268493,9
92453,CC1OC2COC1C2O,0.6266,69.57,-0.2426,0.0795,0.3221,0.160766,30.815,-460.161313,-460.153652,-460.152708,-460.192995,9
92454,CC1OC2OCC1C2C,2.3981,76.72,-0.2448,0.0852,0.33,0.184379,32.108,-424.242081,-424.234048,-424.233104,-424.274207,9
92455,CC1OC2OCC1C2O,1.7011,69.2,-0.25,0.0775,0.3276,0.161161,30.596,-460.167667,-460.160089,-460.159145,-460.199349,9
92456,CN1CC2OCC1C2O,2.1022,73.72,-0.219,0.0789,0.2979,0.173376,31.074,-440.271494,-440.263817,-440.262872,-440.303205,9
92457,OC1CC2CCC1C2O,1.8481,76.34,-0.2516,0.071,0.3226,0.185358,32.784,-424.242134,-424.234082,-424.233138,-424.274182,9
92458,OC1CC2COC1C2O,1.9225,69.64,-0.2345,0.0621,0.2966,0.16115,31.221,-460.157685,-460.14987,-460.148925,-460.189603,9
92459,OC1CC2OCC1C2O,1.9545,69.49,-0.2345,0.0642,0.2987,0.161247,31.3,-460.160907,-460.153113,-460.152169,-460.192724,9
92460,CC1CC2CCC1C=C2,0.1132,87.99,-0.2352,0.0283,0.2635,0.210091,32.451,-351.185957,-351.178233,-351.177289,-351.217665,9
92461,CC1CC2COC1C=C2,1.496,81.26,-0.2347,0.0148,0.2494,0.185753,31.032,-387.106267,-387.098764,-387.09782,-387.137756,9
92462,CC1CC2OCC1C=C2,1.5474,81.23,-0.2329,0.0148,0.2477,0.185771,31.054,-387.104532,-387.097029,-387.096085,-387.136063,9
92463,CC1OC2CCC1C=C2,1.3667,81.41,-0.2321,0.0158,0.2479,0.185643,31.195,-387.109044,-387.101525,-387.10058,-387.140541,9
92464,CC1OC2COC1C=C2,1.1029,74.71,-0.2417,0.0007,0.2423,0.161269,29.757,-423.026401,-423.019112,-423.018168,-423.057683,9
92465,CC1OC2OCC1C=C2,2.1278,74.26,-0.2367,0.0062,0.2429,0.161634,29.58,-423.032439,-423.02522,-423.024276,-423.063719,9
92466,CN1CC2OCC1C=C2,1.7376,78.67,-0.2059,0.0079,0.2138,0.173758,30.245,-403.135895,-403.128491,-403.127547,-403.167331,9
92467,OC1CC2CCC1C=C2,1.3024,80.81,-0.2386,0.0231,0.2617,0.186609,31.245,-387.112457,-387.104962,-387.104018,-387.143989,9
92468,OC1CC2COC1C=C2,2.2694,73.85,-0.243,0.0038,0.2468,0.162722,29.384,-423.033788,-423.026775,-423.025831,-423.064839,9
92469,OC1CC2OCC1C=C2,1.0461,73.78,-0.2399,0.0064,0.2462,0.162258,29.849,-423.030122,-423.022857,-423.021913,-423.061549,9
92470,CC1CC2CCC1CC2,0.0763,90.07,-0.2738,0.069,0.3429,0.233939,33.843,-352.396656,-352.388495,-352.387551,-352.429031,9
92471,CC1CC2CCC1CO2,1.472,83.29,-0.2323,0.0707,0.303,0.209739,32.412,-388.317567,-388.309594,-388.30865,-388.350024,9
92472,CC1CC2CCC1OC2,1.4639,83.3,-0.2315,0.0703,0.3018,0.209701,32.446,-388.318014,-388.31001,-388.309066,-388.350525,9
92473,CC1CC2COC1CO2,1.0201,76.66,-0.2397,0.0762,0.316,0.185462,30.987,-424.238351,-424.230622,-424.229678,-424.270405,9
92474,CC1CC2COC1OC2,2.2082,76.37,-0.2443,0.0739,0.3182,0.185772,30.8,-424.245705,-424.237995,-424.237051,-424.277897,9
92475,CC1CC2OCC1CO2,2.2833,76.34,-0.2455,0.0733,0.3188,0.185769,30.803,-424.244137,-424.236434,-424.23549,-424.276396,9
92476,CC1NC2COC1OC2,2.0862,73.25,-0.2229,0.0659,0.2889,0.174234,30.355,-440.285008,-440.277397,-440.276452,-440.317007,9
92477,CC1OC2CCC1CC2,1.3639,83.48,-0.2315,0.0714,0.3029,0.209612,32.558,-388.322265,-388.314279,-388.313335,-388.35461,9
92478,CC1OC2CCC1CO2,2.1735,76.45,-0.243,0.0735,0.3165,0.185662,30.936,-424.248638,-424.240932,-424.239988,-424.280811,9
92479,CC1OC2CCC1OC2,1.0307,76.74,-0.2369,0.0764,0.3133,0.185398,31.159,-424.241749,-424.234,-424.233056,-424.273789,9
92480,CC1OC2CNC1CO2,2.0277,73.26,-0.2217,0.0671,0.2888,0.174223,30.372,-440.286561,-440.278962,-440.278017,-440.318494,9
92481,CC1OC2COC1CO2,1.014,69.83,-0.2513,0.0801,0.3314,0.161414,29.475,-460.167212,-460.159755,-460.158811,-460.199003,9
92482,CC1OC2COC1OC2,1.0248,69.84,-0.2501,0.0826,0.3327,0.161406,29.503,-460.167377,-460.159904,-460.15896,-460.199206,9
92483,CN1CC2OCC1CO2,2.125,73.67,-0.2106,0.0745,0.2851,0.173794,30.019,-440.275172,-440.267577,-440.266633,-440.307158,9
92484,OC1CC2CCC1CC2,1.3378,82.98,-0.2554,0.0709,0.3262,0.210377,32.67,-388.32313,-388.315159,-388.314215,-388.355552,9
92485,OC1CC2CCC1CO2,1.3025,76.3,-0.2354,0.0734,0.3088,0.18606,31.286,-424.243984,-424.236186,-424.235242,-424.276624,9
92486,OC1CC2CCC1OC2,2.0999,76.27,-0.2361,0.0709,0.307,0.18607,31.323,-424.243358,-424.235543,-424.234599,-424.275816,9
92487,OC1CC2COC1CO2,0.864,69.31,-0.2483,0.0724,0.3207,0.162317,29.432,-460.16498,-460.157691,-460.156747,-460.196624,9
92488,OC1CC2COC1OC2,2.6105,69.0,-0.2457,0.0692,0.3149,0.162595,29.288,-460.171764,-460.164483,-460.163539,-460.203534,9
92489,OC1CC2OCC1CO2,2.1775,69.32,-0.2486,0.0719,0.3206,0.162219,29.619,-460.169896,-460.162447,-460.161503,-460.201848,9
92490,CC12CC(O)CC1CO2,2.8522,77.43,-0.2415,0.0664,0.3079,0.182862,33.793,-424.22451,-424.215849,-424.214905,-424.257751,9
92491,CC12CCC1CC(O)C2,1.3926,84.49,-0.2556,0.0718,0.3274,0.206843,35.405,-388.297284,-388.288402,-388.287458,-388.330567,9
92492,CC12COC1CC(O)C2,2.6624,76.84,-0.252,0.0716,0.3237,0.184047,32.803,-424.229616,-424.221522,-424.220578,-424.261687,9
92493,CC1CC2(C)CCC2O1,1.4013,84.27,-0.2359,0.0789,0.3148,0.206287,35.156,-388.29986,-388.290973,-388.290029,-388.333031,9
92494,CC1CC2(C)OCC2O1,1.0673,77.29,-0.2453,0.0797,0.3251,0.182439,33.54,-424.228458,-424.219887,-424.218943,-424.261184,9
92495,CC1CC2(O)CCC2O1,2.4324,77.01,-0.2384,0.0711,0.3095,0.182573,34.088,-424.225102,-424.216453,-424.215508,-424.258132,9
92496,CC1CC2CCC2(C)C1,0.1737,91.84,-0.2713,0.0782,0.3495,0.230282,36.599,-352.373917,-352.364787,-352.363843,-352.407376,9
92497,CC1CC2CCC2(C)O1,1.2522,84.37,-0.2358,0.0763,0.3121,0.206161,35.26,-388.303736,-388.29486,-388.293916,-388.336819,9
92498,CC1CC2CCC2(O)C1,1.2239,84.72,-0.246,0.0733,0.3193,0.206764,35.415,-388.302933,-388.294149,-388.293204,-388.335895,9
92499,CC1CC2COC2(C)C1,1.774,84.71,-0.2388,0.0775,0.3163,0.206461,34.944,-388.301574,-388.292697,-388.291753,-388.334906,9
92500,CC1CC2OCC2(C)C1,1.8739,84.71,-0.2406,0.0751,0.3157,0.206387,34.935,-388.297867,-388.288914,-388.287969,-388.331374,9
92501,CC1CC2OCC2(C)O1,1.0447,77.47,-0.2458,0.0779,0.3237,0.182509,33.465,-424.22883,-424.220293,-424.219349,-424.261498,9
92502,CC1CC2OCC2(O)C1,0.7925,77.78,-0.2489,0.0625,0.3114,0.182777,33.727,-424.224631,-424.216034,-424.21509,-424.257681,9
92503,CC1OC2CCC2(C)O1,1.0227,77.67,-0.2431,0.0821,0.3252,0.18169,33.911,-424.233571,-424.224731,-424.223787,-424.267325,9
92504,OC1CC2CCC2(O)C1,1.7989,76.97,-0.2436,0.0684,0.3121,0.183394,34.034,-424.229073,-424.220661,-424.219717,-424.26163,9
92505,OC1CC2OCC2(O)C1,2.3634,69.86,-0.2565,0.057,0.3135,0.160321,31.65,-460.155654,-460.147863,-460.146919,-460.187473,9
92506,CC1=C2CCC2CC1O,1.7212,86.83,-0.2207,0.0218,0.2425,0.183019,33.959,-387.081172,-387.072445,-387.071501,-387.114347,9
92507,CC1=C2COC2CC1O,1.1674,78.9,-0.2351,0.0054,0.2404,0.159128,32.322,-422.994105,-422.985624,-422.984679,-423.027159,9
92508,CC1CC2CCC2=C1C,0.1513,94.21,-0.2106,0.0301,0.2407,0.206324,35.281,-351.154872,-351.145873,-351.144929,-351.188157,9
92509,CC1CC2OCC2=C1C,1.9788,86.15,-0.2251,0.0128,0.2379,0.182493,33.647,-387.068313,-387.059562,-387.058617,-387.101459,9
92510,CC1OC2CCC2=C1C,1.5052,86.99,-0.2181,0.0162,0.2343,0.182207,33.807,-387.076747,-387.067956,-387.067012,-387.109969,9
92511,CC1CC2CCC2C1=O,2.7509,81.77,-0.23,-0.0136,0.2164,0.18365,32.511,-387.119095,-387.110673,-387.109729,-387.152375,9
92512,CC1CC2CCN2C1=O,3.6802,79.28,-0.2362,0.0209,0.2572,0.173029,31.251,-403.182564,-403.174401,-403.173456,-403.215387,9
92513,CC1CC2COC2C1=O,3.7345,73.97,-0.2306,-0.0327,0.1979,0.160392,30.63,-423.03393,-423.025866,-423.024921,-423.066674,9
92514,CC1CC2OCC2C1=O,1.8239,73.99,-0.2391,-0.0263,0.2128,0.160252,30.586,-423.041583,-423.033587,-423.032642,-423.074285,9
92515,CC1NC2CNC2C1=O,3.0604,74.68,-0.2101,-0.0209,0.1892,0.160914,31.513,-419.194684,-419.186407,-419.185463,-419.228082,9
92516,CC1NC2COC2C1=O,3.4933,70.71,-0.2196,-0.0361,0.1835,0.148638,30.321,-439.073917,-439.065875,-439.064931,-439.106886,9
92517,CC1OC2CCC2C1=O,1.7535,74.6,-0.2423,-0.0288,0.2136,0.159157,31.162,-423.041909,-423.033596,-423.032652,-423.075869,9
92518,CC1OC2CNC2C1=O,2.5528,71.55,-0.2258,-0.0286,0.1972,0.148108,30.425,-439.077314,-439.069204,-439.068259,-439.110658,9
92519,CC1OC2COC2C1=O,2.4544,67.64,-0.2404,-0.0441,0.1962,0.135629,29.409,-458.955642,-458.94769,-458.946746,-458.988665,9
92520,CN1CC2CCC2C1=O,3.5888,79.59,-0.234,0.0327,0.2666,0.173246,31.146,-403.189265,-403.181035,-403.180091,-403.222196,9
92521,CN1CC2CCN2C1=O,4.2103,76.47,-0.2286,0.0544,0.2831,0.161777,30.169,-419.236653,-419.228475,-419.227531,-419.269763,9
92522,CN1CC2COC2C1=O,4.9372,72.41,-0.2323,0.0135,0.2458,0.149309,29.492,-439.104236,-439.096178,-439.095234,-439.137261,9
92523,CN1CC2OCC2C1=O,2.6766,72.58,-0.2425,0.0232,0.2657,0.149369,29.452,-439.110879,-439.1029,-439.101956,-439.143676,9
92524,OC1CC2CCC2C1=O,2.9209,74.52,-0.2486,-0.028,0.2205,0.160519,30.82,-423.043839,-423.03595,-423.035006,-423.076473,9
92525,OC1CC2CCN2C1=O,3.8434,72.02,-0.2496,0.0078,0.2575,0.149871,29.579,-439.10791,-439.100257,-439.099313,-439.140197,9
92526,OC1CC2COC2C1=O,3.3999,67.39,-0.2461,-0.0424,0.2037,0.136556,29.159,-458.957979,-458.950268,-458.949324,-458.990677,9
92527,OC1CC2OCC2C1=O,2.5659,67.36,-0.2591,-0.0401,0.2191,0.136478,29.175,-458.964201,-458.956486,-458.955542,-458.996979,9
92528,OC1CN2CCC2C1=O,0.6959,70.83,-0.2174,-0.0384,0.179,0.148952,29.972,-439.075623,-439.067822,-439.066877,-439.108304,9
92529,CC1C2CCC2CC1O,1.7027,83.6,-0.2526,0.0594,0.312,0.207333,35.013,-388.295403,-388.286566,-388.285622,-388.328416,9
92530,CC1C2COC2CC1O,2.4994,76.62,-0.2524,0.0708,0.3232,0.184682,32.27,-424.225878,-424.217844,-424.2169,-424.258021,9
92531,CC1C2OCC2CC1O,2.9889,77.2,-0.2356,0.0631,0.2987,0.1838,32.972,-424.22198,-424.213572,-424.212628,-424.254547,9
92532,CC1CC2CCC2C1C,0.2332,90.61,-0.2753,0.0702,0.3455,0.231174,36.036,-352.366737,-352.357821,-352.356877,-352.399664,9
92533,CC1CC2CCC2C1O,1.3528,83.49,-0.2542,0.0617,0.316,0.207746,34.766,-388.292192,-388.283517,-388.282573,-388.324964,9
92534,CC1CC2COC2C1C,1.7376,84.02,-0.241,0.0703,0.3113,0.207334,34.233,-388.291243,-388.282493,-388.281548,-388.324694,9
92535,CC1CC2COC2C1O,2.8018,77.3,-0.237,0.0576,0.2946,0.18367,32.99,-424.214192,-424.205739,-424.204795,-424.247041,9
92536,CC1CC2OCC2C1C,1.7834,83.66,-0.2418,0.0722,0.314,0.20745,34.248,-388.293864,-388.285263,-388.284319,-388.326505,9
92537,CC1CC2OCC2C1O,2.4176,76.55,-0.2422,0.0599,0.302,0.184055,32.957,-424.21916,-424.210795,-424.209851,-424.251681,9
92538,CC1OC2CCC2C1C,1.4511,83.81,-0.2359,0.0728,0.3088,0.207174,34.57,-388.294187,-388.285526,-388.284581,-388.326998,9
92539,CC1OC2CCC2C1O,1.2415,76.78,-0.2392,0.058,0.2972,0.183517,33.38,-424.218318,-424.209811,-424.208867,-424.251192,9
92540,CC1OC2COC2C1C,0.8794,76.98,-0.2469,0.0719,0.3188,0.183457,32.742,-424.220434,-424.212077,-424.211133,-424.252974,9
92541,CC1OC2COC2C1O,1.4288,69.55,-0.2503,0.0516,0.3019,0.160329,31.08,-460.145803,-460.13785,-460.136906,-460.178219,9
92542,OC1CC2CCC2C1O,2.4755,76.13,-0.2491,0.0505,0.2996,0.184649,32.988,-424.22326,-424.215082,-424.214138,-424.255656,9
92543,OC1CC2COC2C1O,2.1843,69.24,-0.2525,0.0508,0.3034,0.161709,30.336,-460.153564,-460.146032,-460.145088,-460.185388,9
92544,OC1CC2OCC2C1O,2.2745,69.23,-0.257,0.0638,0.3208,0.161764,30.258,-460.154674,-460.147251,-460.146307,-460.186296,9
92545,CC1CC2CCC2C=C1,0.248,91.39,-0.2326,0.0267,0.2593,0.208378,33.493,-351.168642,-351.16039,-351.159446,-351.201163,9
92546,CC1CC2COC2C=C1,2.0239,83.79,-0.2404,0.0111,0.2515,0.184611,31.736,-387.089081,-387.081033,-387.080089,-387.121662,9
92547,CC1CC2OCC2C=C1,1.6987,83.76,-0.2387,0.0165,0.2552,0.184572,31.799,-387.089911,-387.081845,-387.080901,-387.122524,9
92548,CC1OC2CCC2C=C1,0.9731,84.82,-0.2381,0.0192,0.2573,0.183925,32.162,-387.091781,-387.083717,-387.082772,-387.124245,9
92549,CC1OC2COC2C=C1,1.9804,77.23,-0.2481,0.003,0.2511,0.159972,30.477,-423.010017,-423.002122,-423.001178,-423.042607,9
92550,OC1CC2CCC2C=C1,1.7168,83.75,-0.2401,0.0149,0.2549,0.184994,32.251,-387.093093,-387.085126,-387.084182,-387.12537,9
92551,OC1CC2COC2C=C1,0.6765,76.22,-0.2465,0.0005,0.247,0.161176,30.497,-423.013147,-423.005387,-423.004442,-423.045488,9
92552,OC1CC2OCC2C=C1,1.8008,76.18,-0.2416,0.0056,0.2472,0.161107,30.57,-423.013686,-423.005891,-423.004947,-423.046114,9
92553,CC1CC2CCC3C1C23,0.2228,86.95,-0.2557,0.076,0.3317,0.209879,31.836,-351.171099,-351.163443,-351.162499,-351.203052,9
92554,CC1CC2COC3C1C23,1.5745,79.81,-0.2286,0.079,0.3076,0.186016,30.121,-387.092715,-387.085441,-387.084497,-387.124126,9
92555,CC1CC2OCC3C1C23,1.6224,80.14,-0.238,0.078,0.316,0.185652,30.337,-387.094484,-387.086975,-387.086031,-387.126562,9
92556,CC1CC2OCC3C2N13,0.2788,76.89,-0.2279,0.0883,0.3162,0.173918,29.462,-403.131327,-403.12405,-403.123106,-403.162935,9
92557,CC1OC2CCC3C1C23,1.4857,80.68,-0.2369,0.0795,0.3164,0.185519,30.475,-387.100518,-387.093078,-387.092134,-387.132211,9
92558,CC1OC2CCN3C1C23,0.394,77.32,-0.2282,0.0788,0.307,0.173621,29.649,-403.135784,-403.128492,-403.127548,-403.167274,9
92559,CC1OC2COC3C1C23,1.7535,73.32,-0.2374,0.0806,0.3181,0.161558,28.772,-423.019355,-423.012305,-423.011361,-423.050591,9
92560,CC1OC2OCC3C1C23,2.7207,73.07,-0.2505,0.0754,0.3259,0.161862,28.703,-423.028204,-423.021058,-423.020114,-423.059792,9
92561,OC1CC2CCC3C1C23,1.3602,79.87,-0.2503,0.0693,0.3196,0.186575,30.45,-387.098256,-387.090976,-387.090032,-387.129764,9
92562,OC1CC2CCC3C1N23,2.0964,76.11,-0.2216,0.0613,0.2829,0.174787,29.669,-403.140176,-403.132936,-403.131992,-403.171877,9
92563,OC1CC2CCN3C1C23,2.8132,76.51,-0.2196,0.0619,0.2814,0.174713,29.629,-403.134837,-403.12766,-403.126716,-403.166271,9
92564,OC1CC2COC3C1C23,2.8546,72.24,-0.2447,0.0748,0.3196,0.163046,28.27,-423.022536,-423.015862,-423.014918,-423.053329,9
92565,OC1CC2OCC3C1C23,1.8364,73.0,-0.2361,0.0688,0.3049,0.162287,28.994,-423.021176,-423.014053,-423.013109,-423.052719,9
92566,CC1CC2=CCCC2O1,1.1996,85.17,-0.2344,0.0201,0.2545,0.184433,31.805,-387.113899,-387.105812,-387.104868,-387.146753,9
92567,CC1CC2=CCOC2O1,2.9025,77.2,-0.2482,0.0031,0.2513,0.160462,30.163,-423.034298,-423.026415,-423.025471,-423.067264,9
92568,CC1CC2CCC=C2C1,0.3724,92.25,-0.2217,0.028,0.2498,0.208428,33.36,-351.191041,-351.182732,-351.181788,-351.223836,9
92569,CC1CC2CCN=C2O1,3.8023,80.37,-0.2392,0.0339,0.2731,0.173707,30.594,-403.185076,-403.17732,-403.176376,-403.217277,9
92570,CC1CC2OCC=C2C1,1.7133,85.08,-0.2249,0.0174,0.2423,0.184358,31.805,-387.108264,-387.100146,-387.099202,-387.141072,9
92571,CC1CN2CCN=C2O1,4.1269,76.9,-0.2142,0.058,0.2722,0.162497,29.462,-419.235159,-419.227524,-419.22658,-419.267306,9
92572,CC1OC2CCN=C2O1,2.5326,73.17,-0.2521,0.0203,0.2724,0.149425,29.154,-439.106297,-439.098777,-439.097833,-439.138319,9
92573,OC1CC2CCC=C2C1,1.3363,84.86,-0.2247,0.0245,0.2493,0.184848,32.2,-387.11443,-387.106352,-387.105408,-387.147096,9
92574,OC1CC2OCC=C2C1,2.6307,77.91,-0.2271,0.0146,0.2417,0.160743,30.623,-423.031032,-423.023147,-423.022203,-423.063799,9
92575,CC1CC2CCC=CC12,0.2152,90.36,-0.2313,0.0284,0.2597,0.208302,33.534,-351.167536,-351.159198,-351.158254,-351.200243,9
92576,CC1CC2COC=NC12,1.9829,79.32,-0.2397,0.0259,0.2656,0.173427,30.743,-403.156703,-403.148854,-403.147909,-403.189001,9
92577,CC1CC2OCC=CC12,1.1033,83.67,-0.2378,0.019,0.2568,0.184169,31.974,-387.087898,-387.079891,-387.078947,-387.120172,9
92578,CC1NC2COC=NC12,2.5901,76.25,-0.2279,0.0271,0.2551,0.162066,30.003,-419.199476,-419.191753,-419.190809,-419.231692,9
92579,CC1OC2CCC=CC12,1.3174,83.29,-0.2384,0.02,0.2584,0.184547,31.822,-387.100106,-387.092079,-387.091135,-387.132574,9
92580,CC1OC2COC=NC12,1.4301,72.26,-0.2493,0.0173,0.2666,0.149396,29.113,-439.082789,-439.07513,-439.074186,-439.115158,9
92581,CN1CC2OCC=CC12,1.4854,81.99,-0.2089,0.014,0.2229,0.172052,31.137,-403.121494,-403.11348,-403.112535,-403.153955,9
92582,OC1CC2CCC=CC12,1.4468,83.5,-0.2399,0.0146,0.2544,0.184828,32.25,-387.094806,-387.086708,-387.085764,-387.127263,9
92583,OC1CC2COC=NC12,3.1444,72.17,-0.2382,0.0267,0.265,0.149711,29.577,-439.07717,-439.069517,-439.068573,-439.109405,9
92584,OC1CC2OCC=CC12,2.0991,76.5,-0.2388,0.0126,0.2514,0.161072,30.38,-423.015092,-423.007568,-423.006624,-423.046854,9
92585,CC12CCCC1CC2O,1.5346,83.89,-0.2484,0.0628,0.3112,0.207071,35.293,-388.302727,-388.293955,-388.29301,-388.335653,9
92586,CC12CCOC1CC2O,0.3895,76.75,-0.245,0.057,0.302,0.18302,33.795,-424.223929,-424.215314,-424.214369,-424.257003,9
92587,CC12COCC1CC2O,2.3004,76.93,-0.2471,0.0736,0.3207,0.183988,32.918,-424.225216,-424.21702,-424.216076,-424.257532,9
92588,CC12OCCC1CC2O,2.3675,77.58,-0.2368,0.069,0.3058,0.182941,33.797,-424.225411,-424.216841,-424.215897,-424.258171,9
92589,CC12OCOC1CC2O,2.4543,70.34,-0.2475,0.0625,0.31,0.158932,32.246,-460.150204,-460.141852,-460.140908,-460.182877,9
92590,CC1CC2CCCC12C,0.0585,91.3,-0.2691,0.0791,0.3481,0.230523,36.522,-352.37609,-352.367087,-352.366143,-352.409075,9
92591,CC1CC2CCCC12O,1.2652,84.07,-0.2462,0.0792,0.3254,0.20685,35.479,-388.303693,-388.294881,-388.293936,-388.336556,9
92592,CC1CC2CCOC12C,1.2802,84.47,-0.2373,0.0778,0.3151,0.206369,35.128,-388.303551,-388.29464,-388.293696,-388.336611,9
92593,CC1CC2COCC12C,1.4867,84.33,-0.2473,0.0805,0.3279,0.206883,34.694,-388.296872,-388.288119,-388.287175,-388.329928,9
92594,CC1CC2COCC12O,1.2816,77.21,-0.2463,0.0685,0.3148,0.182942,33.793,-424.22252,-424.213862,-424.212917,-424.255727,9
92595,CC1CC2OCCC12C,1.5166,84.03,-0.2387,0.0768,0.3155,0.206819,34.871,-388.297978,-388.289227,-388.288283,-388.330876,9
92596,CC1CC2OCCC12O,1.0422,76.81,-0.2331,0.073,0.306,0.182979,33.832,-424.224763,-424.216241,-424.215297,-424.257528,9
92597,CC1CC2OCOC12C,1.2767,77.13,-0.248,0.0763,0.3243,0.182535,33.477,-424.228651,-424.219997,-424.219053,-424.261599,9
92598,CC1OC2CCCC12C,1.6147,84.46,-0.2389,0.0826,0.3215,0.206612,34.985,-388.306614,-388.297825,-388.296881,-388.339371,9
92599,CC1OC2CCCC12O,2.2954,77.32,-0.2411,0.0717,0.3128,0.182738,34.033,-424.232415,-424.223746,-424.222802,-424.265179,9
92600,CC1OC2CCOC12C,0.925,77.63,-0.2415,0.0834,0.3249,0.182387,33.607,-424.232157,-424.223456,-424.222511,-424.265037,9
92601,CC1OC2COCC12C,2.1413,77.45,-0.2452,0.0794,0.3246,0.182887,33.161,-424.225128,-424.216646,-424.215702,-424.257703,9
92602,CC1OC2COCC12O,2.1012,70.35,-0.2501,0.0566,0.3067,0.158909,32.233,-460.148361,-460.139993,-460.139049,-460.180961,9
92603,CN1CC2OCCC12C,1.7041,81.76,-0.2069,0.0789,0.2857,0.194794,34.155,-404.335733,-404.327022,-404.326077,-404.368486,9
92604,OC1CC2CCCC12O,1.5239,76.58,-0.2368,0.0585,0.2953,0.18339,34.25,-424.229789,-424.221215,-424.220271,-424.262632,9
92605,OC1CC2COCC12O,0.8667,69.63,-0.2404,0.0607,0.3011,0.160142,31.975,-460.149076,-460.14102,-460.140076,-460.181484,9
92606,OC1CC2OCCC12O,1.603,69.42,-0.2462,0.0528,0.2989,0.1593,32.733,-460.149083,-460.140701,-460.139757,-460.181956,9
92607,CC1CC2CCCC2=C1,0.3539,92.39,-0.2225,0.0264,0.2488,0.208461,33.389,-351.190849,-351.18251,-351.181566,-351.223661,9
92608,CC1CC2CCOC2=N1,3.6793,80.47,-0.2411,0.0318,0.2729,0.173741,30.578,-403.182639,-403.174875,-403.173931,-403.214831,9
92609,CC1CC2COCC2=C1,1.5742,84.95,-0.2338,0.0152,0.249,0.184588,31.719,-387.106129,-387.09802,-387.097076,-387.138796,9
92610,CC1CC2OCCC2=C1,1.3702,85.22,-0.2358,0.0177,0.2535,0.184431,31.823,-387.109024,-387.10083,-387.099886,-387.142,9
92611,CC1CC2OCOC2=N1,2.3337,73.14,-0.2547,0.0171,0.2719,0.149588,29.052,-439.099376,-439.091855,-439.090911,-439.131384,9
92612,CC1CN2CCOC2=N1,3.9723,77.36,-0.216,0.0565,0.2724,0.162383,29.55,-419.233483,-419.225785,-419.224841,-419.265692,9
92613,CC1OC2CCCC2=C1,1.5821,85.2,-0.226,0.0168,0.2427,0.184272,31.964,-387.112984,-387.104817,-387.103873,-387.145832,9
92614,CC1OC2COCC2=C1,1.8597,77.88,-0.2389,0.0033,0.2422,0.160374,30.286,-423.025604,-423.017708,-423.016764,-423.058187,9
92615,CC1OC2OCCC2=C1,2.8867,77.87,-0.2493,0.0015,0.2508,0.160582,30.194,-423.034673,-423.026802,-423.025858,-423.067377,9
92616,OC1CC2CCCC2=C1,2.1102,84.74,-0.2334,0.0152,0.2487,0.185166,32.071,-387.116307,-387.108289,-387.107345,-387.148889,9
92617,OC1CC2COCC2=C1,0.3169,77.44,-0.2447,0.0038,0.2486,0.161274,30.384,-423.03113,-423.02336,-423.022416,-423.063524,9
92618,OC1CC2OCCC2=C1,2.0305,77.69,-0.2464,0.0072,0.2535,0.16115,30.473,-423.034168,-423.026329,-423.025384,-423.066833,9
92619,CC1CC2CCCC2C1,0.2014,91.96,-0.2898,0.0751,0.3649,0.232708,34.494,-352.399339,-352.39081,-352.389866,-352.432558,9
92620,CC1CC2CCCC2O1,1.4484,83.95,-0.2347,0.0745,0.3092,0.208724,33.005,-388.323187,-388.31487,-388.313926,-388.356483,9
92621,CC1CC2CCOC2C1,1.5079,84.3,-0.2394,0.0751,0.3145,0.208848,32.853,-388.322922,-388.314698,-388.313754,-388.355729,9
92622,CC1CC2CCOC2O1,2.6579,77.51,-0.2547,0.0778,0.3324,0.185128,31.122,-424.256634,-424.248674,-424.247729,-424.289431,9
92623,CC1CC2COCC2C1,1.6601,84.36,-0.246,0.0705,0.3165,0.209061,32.74,-388.318028,-388.309745,-388.3088,-388.351173,9
92624,CC1CC2COCC2O1,2.02,77.67,-0.2492,0.0758,0.325,0.184921,31.209,-424.244625,-424.236519,-424.235575,-424.278097,9
92625,CC1CC2OCCC2O1,0.8437,77.44,-0.2426,0.0828,0.3254,0.184565,31.401,-424.249084,-424.240936,-424.239991,-424.282282,9
92626,CC1CC2OCOC2C1,1.7167,76.91,-0.2492,0.0722,0.3214,0.184883,31.265,-424.248838,-424.240838,-424.239894,-424.281573,9
92627,CC1OC2CCCC2O1,1.0726,78.06,-0.2524,0.082,0.3344,0.184547,31.437,-424.25737,-424.249239,-424.248294,-424.290815,9
92628,CC1OC2COCC2O1,1.2958,70.36,-0.2408,0.0839,0.3247,0.160888,29.594,-460.175337,-460.167671,-460.166727,-460.207765,9
92629,OC1CC2CCCC2C1,1.4513,84.54,-0.2557,0.0698,0.3255,0.209202,33.319,-388.322975,-388.314684,-388.313739,-388.356031,9
92630,OC1CC2CCOC2C1,1.0695,77.01,-0.2393,0.0694,0.3088,0.185414,31.633,-424.245986,-424.23803,-424.237086,-424.278566,9
92631,OC1CC2COCC2C1,2.0194,77.12,-0.2494,0.0651,0.3145,0.185568,31.55,-424.241635,-424.233604,-424.23266,-424.274574,9
92632,OC1CC2OCOC2C1,2.4547,69.67,-0.2417,0.0629,0.3046,0.161729,29.815,-460.174231,-460.166585,-460.165641,-460.206622,9
92633,CC1CC2CCCC=C12,0.2033,92.68,-0.2245,0.0319,0.2564,0.208192,33.772,-351.169163,-351.160782,-351.159838,-351.201761,9
92634,CC1CC2COCC=C12,1.5186,85.59,-0.2331,0.0241,0.2572,0.184205,32.183,-387.082829,-387.074696,-387.073751,-387.115282,9
92635,CC1CC2OCCC=C12,1.254,85.3,-0.233,0.0181,0.2511,0.183973,32.436,-387.084046,-387.075824,-387.07488,-387.116622,9
92636,CC1OC2CCCC=C12,1.6814,85.0,-0.2329,0.0208,0.2537,0.184136,32.282,-387.090338,-387.082162,-387.081218,-387.122853,9
92637,CC1OC2COCC=C12,1.8597,78.04,-0.2399,0.0109,0.2508,0.160132,30.691,-423.002098,-422.994179,-422.993234,-423.034435,9
92638,CN1CC2OCCN=C12,1.2539,78.33,-0.2219,0.0226,0.2445,0.161069,30.582,-419.186791,-419.178611,-419.177667,-419.219703,9
92639,OC1CC2CCCC=C12,1.2507,85.89,-0.2254,0.0253,0.2507,0.184595,32.597,-387.092285,-387.084137,-387.083192,-387.124707,9
92640,OC1CC2COCC=C12,2.0685,78.89,-0.2337,0.0174,0.2511,0.160619,30.994,-423.005997,-422.998103,-422.997158,-423.03826,9
92641,OC1CC2OCCC=C12,1.3939,77.85,-0.2435,0.006,0.2496,0.160689,31.041,-423.00813,-423.000298,-422.999353,-423.040343,9
92642,OC1CN2CCCN=C12,2.7612,77.6,-0.221,0.0228,0.2439,0.16172,30.813,-419.202205,-419.194037,-419.193093,-419.235027,9
92643,CC1CC2CCCCC12,0.1008,91.96,-0.2692,0.0805,0.3497,0.232446,34.933,-352.373283,-352.364758,-352.363814,-352.405909,9
92644,CC1CC2CCCOC12,1.2271,85.55,-0.2373,0.0828,0.3201,0.208271,33.417,-388.297226,-388.288918,-388.287974,-388.329739,9
92645,CC1CC2CCOCC12,1.3641,84.78,-0.2396,0.078,0.3176,0.208722,33.266,-388.289913,-388.281672,-388.280728,-388.322346,9
92646,CC1CC2COCCC12,1.3688,85.2,-0.2401,0.0801,0.3203,0.208619,33.252,-388.291478,-388.283227,-388.282283,-388.323944,9
92647,CC1CC2COCOC12,1.7437,78.29,-0.2523,0.0819,0.3342,0.184671,31.573,-424.221364,-424.213381,-424.212437,-424.253675,9
92648,CC1CC2OCCCC12,1.2556,84.76,-0.2349,0.0777,0.3126,0.208361,33.347,-388.293342,-388.285114,-388.28417,-388.325688,9
92649,CC1CC2OCCOC12,0.2896,77.85,-0.2284,0.0751,0.3035,0.184454,31.808,-424.211571,-424.203569,-424.202624,-424.2438,9
92650,CC1CC2OCOCC12,1.8066,77.51,-0.251,0.0763,0.3273,0.184699,31.537,-424.218486,-424.21055,-424.209606,-424.250684,9
92651,CC1OC2CCCCC12,1.5205,84.98,-0.2365,0.0823,0.3188,0.208389,33.356,-388.300946,-388.292543,-388.291599,-388.333956,9
92652,CC1OC2CCCOC12,1.5461,78.47,-0.2432,0.0869,0.3301,0.184095,31.897,-424.223429,-424.215266,-424.214322,-424.256087,9
92653,CC1OC2CCOCC12,0.9429,77.89,-0.2358,0.0797,0.3155,0.184653,31.695,-424.217073,-424.208967,-424.208023,-424.249806,9
92654,CC1OC2COCCC12,2.3562,77.36,-0.2341,0.0773,0.3114,0.184827,31.423,-424.216695,-424.208682,-424.207737,-424.249491,9
92655,CC1OC2COCOC12,2.0961,71.14,-0.2507,0.0817,0.3323,0.160489,29.997,-460.144941,-460.137089,-460.136145,-460.177697,9
92656,CN1CC2OCCCC12,1.4876,83.01,-0.2098,0.086,0.2958,0.196114,32.533,-404.333078,-404.324827,-404.323882,-404.365633,9
92657,CN1CC2OCOCC12,2.3241,75.8,-0.2148,0.0859,0.3006,0.172406,30.716,-440.254372,-440.246421,-440.245477,-440.286772,9
92658,OC1CC2CCCCC12,1.6334,84.22,-0.2513,0.0701,0.3215,0.208965,33.703,-388.300131,-388.291876,-388.290931,-388.332566,9
92659,OC1CC2CCCOC12,2.2797,77.23,-0.228,0.0631,0.2911,0.184692,32.303,-424.212206,-424.203997,-424.203052,-424.244835,9
92660,OC1CC2CCOCC12,2.6855,77.19,-0.2442,0.0701,0.3143,0.185566,31.495,-424.217948,-424.210207,-424.209262,-424.24997,9
92661,OC1CC2COCCC12,2.5185,76.81,-0.2431,0.0687,0.3118,0.185893,31.124,-424.217867,-424.210109,-424.209165,-424.250272,9
92662,OC1CC2COCOC12,2.4308,70.53,-0.2498,0.0761,0.3258,0.161668,29.925,-460.148834,-460.141361,-460.140417,-460.18066,9
92663,OC1CC2OCCCC12,2.0014,77.69,-0.243,0.0754,0.3184,0.185324,31.624,-424.222159,-424.214438,-424.213494,-424.25399,9
92664,OC1CC2OCCOC12,1.751,70.77,-0.2321,0.0582,0.2903,0.16034,30.889,-460.129541,-460.12153,-460.120586,-460.162305,9
92665,OC1CC2OCOCC12,2.706,70.43,-0.2489,0.0711,0.32,0.161258,30.163,-460.147081,-460.139491,-460.138546,-460.179017,9
92666,OC1CN2CCOCC12,1.9834,73.48,-0.2099,0.0709,0.2808,0.173911,30.512,-440.252711,-440.245085,-440.244141,-440.284682,9
92667,CC1CC=C(C#C)C1=O,3.3376,85.23,-0.2403,-0.0549,0.1854,0.134695,32.444,-384.704483,-384.695758,-384.694814,-384.738185,9
92668,CC1CC=C(C#N)C1=O,6.2921,78.62,-0.262,-0.0785,0.1835,0.124422,30.326,-400.808119,-400.799761,-400.798817,-400.84165,9
92669,CN1CC=C(C1=O)C#C,3.9888,82.48,-0.2428,-0.0463,0.1966,0.123577,31.5,-400.7674,-400.758747,-400.757803,-400.800754,9
92670,CN1CC=C(C1=O)C#N,7.0974,75.91,-0.2607,-0.0715,0.1892,0.113345,29.36,-416.870547,-416.862266,-416.861322,-416.903726,9
92671,OC1CC=C(C#C)C1=O,2.7997,78.03,-0.2505,-0.0663,0.1842,0.111407,30.881,-420.626732,-420.618465,-420.617521,-420.659749,9
92672,OC1CC=C(C#N)C1=O,4.7063,71.54,-0.2707,-0.0897,0.181,0.10105,28.832,-436.729313,-436.721379,-436.720434,-436.762215,9
92673,CC1C(O)CC=C1C#C,1.1134,86.75,-0.2312,-0.0232,0.2081,0.158099,34.937,-385.876993,-385.867911,-385.866967,-385.910473,9
92674,CC1C(O)CC=C1C#N,5.4991,80.44,-0.2597,-0.0393,0.2204,0.147676,32.94,-401.98142,-401.972578,-401.971634,-402.014929,9
92675,CC1CC=C(C#C)C1C,0.7487,93.96,-0.2234,-0.0143,0.2091,0.181623,36.307,-349.950415,-349.941009,-349.940064,-349.984154,9
92676,CC1CC=C(C#C)C1O,1.7279,87.3,-0.2339,-0.0242,0.2096,0.158075,35.096,-385.876298,-385.867066,-385.866122,-385.910042,9
92677,CC1CC=C(C#N)C1C,4.5514,87.3,-0.2584,-0.0385,0.2199,0.17147,34.117,-366.056815,-366.047775,-366.046831,-366.090423,9
92678,CC1CC=C(C#N)C1O,3.5327,80.85,-0.2674,-0.0467,0.2207,0.147803,32.932,-401.982148,-401.973262,-401.972318,-402.015758,9
92679,CC1CN=C(C#N)N1C,5.2538,79.99,-0.226,-0.0413,0.1847,0.148008,32.574,-398.153458,-398.144331,-398.143387,-398.187681,9
92680,CC1N(C)CC=C1C#N,4.245,85.19,-0.2214,-0.0438,0.1775,0.159133,33.382,-382.091754,-382.082691,-382.081747,-382.125504,9
92681,NC1C(O)CC=C1C#N,2.6944,76.96,-0.2584,-0.045,0.2134,0.137666,31.758,-418.030651,-418.022112,-418.021168,-418.064168,9
92682,OC1CC=C(C#C)C1O,2.2176,79.78,-0.2426,-0.0351,0.2075,0.135097,33.227,-421.803218,-421.794534,-421.79359,-421.836498,9
92683,OC1CC=C(C#N)C1O,4.1073,73.82,-0.2695,-0.0508,0.2186,0.123973,31.866,-437.900007,-437.891289,-437.890345,-437.933447,9
92684,CC1=CCC(O)CC1=O,3.1328,78.8,-0.2423,-0.0525,0.1897,0.159077,33.484,-423.071194,-423.062339,-423.061395,-423.104672,9
92685,CC1CC(=O)C(C)=CN1,4.8786,83.94,-0.2046,-0.0236,0.181,0.171759,34.327,-403.200094,-403.191069,-403.190125,-403.233529,9
92686,CC1CC=C(C)C(=O)C1,3.2447,86.66,-0.2345,-0.0419,0.1926,0.182457,34.823,-387.148083,-387.13891,-387.137966,-387.181766,9
92687,CC1CC=C(C)C(=O)N1,3.8107,83.14,-0.2373,-0.024,0.2132,0.171744,34.174,-403.214966,-403.205965,-403.205021,-403.248415,9
92688,CC1CC=C(C)C(=O)O1,4.4129,79.27,-0.2599,-0.0372,0.2227,0.158952,33.128,-423.090853,-423.082014,-423.081069,-423.124222,9
92689,CC1CN=C(N)C(=N)O1,1.3528,77.33,-0.2306,-0.0285,0.2021,0.149271,32.62,-435.303143,-435.294684,-435.29374,-435.335947,9
92690,CC1CN=C(N)C(=O)C1,1.1807,79.24,-0.2279,-0.0553,0.1726,0.16024,33.707,-419.256394,-419.247641,-419.246697,-419.289489,9
92691,CC1CN=C(N)C(=O)N1,2.1385,75.8,-0.2274,-0.0262,0.2011,0.149779,32.887,-435.327627,-435.319098,-435.318154,-435.360444,9
92692,CC1CN=C(N)C(=O)O1,2.0338,71.93,-0.2411,-0.0427,0.1984,0.137005,31.793,-455.201835,-455.19348,-455.192535,-455.234566,9
92693,CC1=CCN(CC1=O)C,3.2921,84.12,-0.2194,-0.0449,0.1745,0.170525,33.85,-403.177212,-403.168153,-403.167209,-403.210792,9
92694,NC1=NCC(O)CC1=O,1.0676,71.26,-0.2344,-0.0644,0.17,0.136656,32.499,-455.179202,-455.170673,-455.169728,-455.21223,9
92695,CC1=CCC(O)CC1O,2.6047,81.19,-0.2375,0.0221,0.2596,0.182228,36.218,-424.242837,-424.233421,-424.232477,-424.276557,9
92696,CC1CC(O)CC=C1C,1.2777,88.42,-0.2302,0.029,0.2593,0.206017,37.25,-388.318629,-388.309081,-388.308137,-388.352393,9
92697,CC1CC=C(C)C(C)C1,0.2344,95.79,-0.225,0.034,0.259,0.229422,38.481,-352.394066,-352.384245,-352.3833,-352.428064,9
92698,CC1CC=C(C)C(C)O1,0.984,89.23,-0.2323,0.0284,0.2607,0.204983,37.222,-388.319082,-388.309402,-388.308458,-388.353034,9
92699,CC1CC=C(C)C(O)C1,1.3416,88.47,-0.2319,0.0273,0.2592,0.205722,37.412,-388.318896,-388.309231,-388.308287,-388.352813,9
92700,CC1=CCC(O)C1(C)C,1.5879,86.81,-0.234,0.0255,0.2595,0.204364,38.764,-388.315718,-388.305761,-388.304817,-388.349547,9
92701,CC1=CCC(O)C1(C)O,0.815,80.23,-0.2328,0.0284,0.2611,0.180104,38.152,-424.243588,-424.233434,-424.23249,-424.277896,9
92702,CC1CC=C(C)C1(C)C,0.1958,94.1,-0.2244,0.0353,0.2598,0.22792,40.054,-352.389362,-352.379148,-352.378204,-352.423324,9
92703,CC1CC=C(C)C1(C)O,1.3579,87.14,-0.2304,0.0309,0.2613,0.204024,39.08,-388.318991,-388.308864,-388.30792,-388.353017,9
92704,CC1=CCC(O)C11CC1,1.6084,85.04,-0.2211,0.0267,0.2478,0.182488,34.949,-387.096034,-387.087093,-387.086149,-387.129388,9
92705,CC1=CCC(O)C11CN1,2.9278,81.68,-0.2248,0.0146,0.2395,0.171168,34.089,-403.137021,-403.128171,-403.127227,-403.170409,9
92706,CC1=CCC(O)C11CO1,2.7866,77.75,-0.2366,0.0105,0.2471,0.158371,33.398,-423.020684,-423.011893,-423.010949,-423.054147,9
92707,CC1CC=C(C)C11CC1,0.2072,91.83,-0.2124,0.0341,0.2465,0.20589,36.215,-351.168875,-351.159698,-351.158753,-351.202246,9
92708,CC1CC=C(C)C11CN1,1.4086,88.4,-0.2167,0.029,0.2457,0.1948,35.263,-367.212162,-367.203131,-367.202187,-367.245521,9
92709,CC1CC=C(C)C11CO1,1.6571,84.73,-0.2306,0.0186,0.2492,0.182025,34.554,-387.096864,-387.087885,-387.086941,-387.130308,9
92710,NC1=NCC(O)C11CO1,1.7473,69.76,-0.2359,0.0101,0.246,0.136923,31.673,-455.13549,-455.127299,-455.126355,-455.16806,9
92711,CC1=CCC(O)C1C#C,1.4264,83.56,-0.2367,0.0227,0.2594,0.15782,34.896,-385.873756,-385.864617,-385.863673,-385.907293,9
92712,CC1=CCC(O)C1C#N,4.6924,78.09,-0.2599,0.0002,0.2601,0.147445,32.98,-401.98011,-401.971256,-401.970312,-402.013674,9
92713,CC1CC=C(C)C1C#C,0.5395,90.21,-0.2343,0.0229,0.2573,0.181186,36.48,-349.946697,-349.937107,-349.936163,-349.980766,9
92714,CC1CC=C(C)C1C#N,3.9048,84.92,-0.2512,0.0056,0.2568,0.171028,34.323,-366.056175,-366.04696,-366.046016,-366.090105,9
92715,CN1CC=C(C)C1C#N,4.2827,82.68,-0.2255,0.0043,0.2298,0.158716,33.618,-382.087009,-382.077778,-382.076834,-382.121016,9
92716,CC1=CCC(O)C1C=O,2.6204,77.79,-0.2378,-0.0203,0.2174,0.157935,33.66,-423.051153,-423.042076,-423.041132,-423.085115,9
92717,CC1CC=C(C)C1C=O,2.7032,85.19,-0.2316,-0.0253,0.2062,0.181214,35.3,-387.124322,-387.114698,-387.113754,-387.159267,9
92718,CC1CC=C(C)N1C=O,3.463,84.32,-0.2063,0.0043,0.2106,0.170895,34.028,-403.200527,-403.191402,-403.190458,-403.23438,9
92719,CC1CN=C(C)N1C=O,2.9866,79.29,-0.2391,-0.0138,0.2253,0.159416,32.981,-419.263491,-419.254467,-419.253523,-419.29738,9
92720,CC1CN=C(N)N1C=O,2.1905,75.82,-0.22,-0.0085,0.2115,0.149177,32.289,-435.32493,-435.316316,-435.315372,-435.358207,9
92721,CN1CC=C(C)C1C=O,2.6612,82.92,-0.2123,-0.0275,0.1847,0.168786,34.63,-403.160487,-403.150801,-403.149857,-403.195541,9
92722,CC1=CCC(O)C2CC12,1.0913,84.63,-0.2192,0.026,0.2452,0.183502,34.193,-387.097713,-387.089066,-387.088122,-387.130521,9
92723,CC1=CCC(O)C2NC12,1.9848,80.75,-0.2244,0.0163,0.2407,0.172347,33.237,-403.14078,-403.13231,-403.131366,-403.173544,9
92724,CC1=CCC(O)C2OC12,1.6887,76.9,-0.2357,0.0026,0.2382,0.159394,32.585,-423.023807,-423.015393,-423.014449,-423.056555,9
92725,CC1CC=C(C)C2CC12,0.3289,91.84,-0.2143,0.0312,0.2455,0.206926,35.44,-351.17389,-351.164978,-351.164034,-351.206914,9
92726,CC1CC=C(C)C2NC12,1.4231,88.47,-0.2183,0.0245,0.2428,0.19555,34.614,-367.215494,-367.206694,-367.20575,-367.248496,9
92727,CC1CC=C(C)C2OC12,1.6876,84.53,-0.2289,0.0107,0.2397,0.182741,33.883,-387.099693,-387.090965,-387.090021,-387.132698,9
92728,NC1=NCC(O)C2OC12,1.9872,70.0,-0.2293,0.0075,0.2369,0.137344,31.203,-455.133081,-455.125098,-455.124154,-455.165226,9
92729,CC1=CCC(O)C(=O)C1,1.4959,78.16,-0.2327,-0.0199,0.2128,0.158602,33.676,-423.061809,-423.05284,-423.051896,-423.095558,9
92730,CC1=CCC(O)C(=O)N1,3.989,75.43,-0.2235,-0.0098,0.2137,0.148349,32.611,-439.145294,-439.136798,-439.135854,-439.178191,9
92731,CC1=NCC(N)C(=O)O1,3.0311,70.16,-0.2477,-0.0225,0.2252,0.136161,31.901,-455.188548,-455.179817,-455.178873,-455.22197,9
92732,CC1=NCC(O)C(=O)N1,3.2425,71.07,-0.2548,-0.025,0.2298,0.136685,31.67,-455.203218,-455.194795,-455.193851,-455.236174,9
92733,CC1=NCC(O)C(=O)O1,1.9452,66.8,-0.2692,-0.0316,0.2376,0.123703,30.779,-475.075398,-475.067064,-475.066119,-475.108364,9
92734,CC1CC=C(C)CC1=O,2.6796,85.41,-0.2331,-0.0092,0.2238,0.181884,35.066,-387.142186,-387.13287,-387.131926,-387.176232,9
92735,CC1CC=C(C)NC1=O,3.1081,82.81,-0.212,0.0025,0.2144,0.17144,34.412,-403.218148,-403.209075,-403.208131,-403.251717,9
92736,CC1CN=C(C)OC1=O,2.1018,73.51,-0.2673,-0.0188,0.2485,0.147211,32.213,-439.149516,-439.140735,-439.139791,-439.183023,9
92737,CC1CN=C(N)NC1=O,2.4278,74.98,-0.2354,-0.0022,0.2331,0.149705,32.644,-435.335276,-435.326719,-435.325775,-435.368304,9
92738,CC1=CCN(C(=O)C1)C,3.452,83.32,-0.2337,0.0201,0.2538,0.171149,33.902,-403.205739,-403.196447,-403.195503,-403.240089,9
92739,CC1=CCN(C(=O)N1)C,3.2318,79.93,-0.204,0.0204,0.2244,0.159947,33.677,-419.272496,-419.263127,-419.262183,-419.307706,9
92740,NC1=NCC(O)C(=O)N1,4.0383,67.73,-0.2404,-0.0144,0.2261,0.126143,31.361,-471.258236,-471.25003,-471.249086,-471.29083,9
92741,NC1CN=C(N)NC1=O,3.1982,71.4,-0.2334,-0.0071,0.2264,0.139226,31.984,-451.3761,-451.367766,-451.366822,-451.408852,9
92742,CC1=CCC(O)C(O)C1,2.3795,80.29,-0.2417,0.0197,0.2615,0.182942,35.557,-424.249413,-424.240309,-424.239364,-424.282787,9
92743,CC1CC(C)=CCC1O,1.6211,87.71,-0.2356,0.0253,0.2609,0.205902,37.246,-388.322084,-388.312509,-388.311565,-388.355803,9
92744,CC1CC=C(C)CC1C,0.2428,94.79,-0.2253,0.0365,0.2618,0.229294,38.561,-352.393239,-352.383366,-352.382422,-352.427192,9
92745,CC1CC=C(C)CC1O,1.579,87.86,-0.2353,0.0261,0.2614,0.20602,37.164,-388.322077,-388.312543,-388.311599,-388.355738,9
92746,CC1CN=C(C)OC1C,1.9295,83.4,-0.2352,0.0383,0.2735,0.194075,36.119,-404.387043,-404.377473,-404.376529,-404.421022,9
92747,CC1OC(C)=NCC1O,1.346,76.47,-0.2426,0.0237,0.2663,0.170228,34.982,-440.314365,-440.304911,-440.303967,-440.348531,9
92748,CC1=CCC(O)C=CC1,1.574,86.29,-0.2295,0.0155,0.245,0.182482,35.185,-387.098953,-387.089779,-387.088834,-387.133051,9
92749,CC1CC=C(C)CC=C1,0.183,94.05,-0.2248,0.0245,0.2493,0.206261,36.306,-351.175395,-351.166024,-351.165079,-351.209366,9
92750,CC(=O)C1=CCC(O)C1,3.4126,79.59,-0.2386,-0.0446,0.1939,0.157993,33.808,-423.061229,-423.052044,-423.051099,-423.095739,9
92751,CC1CC(=CN1)C(C)=O,4.4898,85.99,-0.1988,-0.0213,0.1775,0.170683,34.622,-403.191828,-403.182476,-403.181532,-403.226224,9
92752,CC1CC(=CN1)C(N)=O,4.1608,81.46,-0.1968,-0.0034,0.1935,0.160636,34.052,-419.26031,-419.251314,-419.250369,-419.294118,9
92753,CC1CC=C(C1)C(C)=O,3.0742,86.83,-0.2376,-0.0437,0.1939,0.18156,35.127,-387.137564,-387.128063,-387.127119,-387.172334,9
92754,CC1CC=C(C1)C(N)=O,3.6349,82.93,-0.2399,-0.0212,0.2187,0.171387,34.787,-403.208791,-403.199476,-403.198532,-403.243146,9
92755,CC1CN=C(N1)C(C)=O,1.8769,78.31,-0.2253,-0.0545,0.1709,0.158891,33.651,-419.251752,-419.242444,-419.2415,-419.286474,9
92756,CC1CN=C(N1)C(N)=O,1.7725,74.2,-0.2223,-0.0258,0.1964,0.149067,33.044,-435.326654,-435.31776,-435.316816,-435.360449,9
92757,CC1CN=C(O1)C(C)=O,2.9262,74.65,-0.2559,-0.0586,0.1973,0.146177,32.586,-439.128085,-439.118813,-439.117869,-439.163434,9
92758,CC1CN=C(O1)C(N)=O,3.2901,70.6,-0.2534,-0.0326,0.2208,0.136208,32.064,-455.201782,-455.192843,-455.191898,-455.236413,9
92759,C[NH+]1CC=C(C1)C([O-])=O,15.1641,75.68,-0.1686,-0.0123,0.1563,0.149001,31.323,-439.056455,-439.047874,-439.046929,-439.09057,9
92760,NC(=O)C1=CCC(O)C1,3.5026,75.76,-0.2408,-0.0225,0.2183,0.147851,33.412,-439.132428,-439.123472,-439.122528,-439.166508,9
92761,[NH3+]C1CC=C(C1)C([O-])=O,4.4448,74.93,-0.2494,-0.0414,0.208,0.148784,32.285,-439.128028,-439.119448,-439.118504,-439.161786,9
92762,CC1CC=C(C1)C1CC1,0.3077,93.81,-0.2126,0.0334,0.2459,0.206787,35.069,-351.166467,-351.157431,-351.156487,-351.200488,9
92763,CC1CC=C(C1)C1CN1,1.7393,90.32,-0.2195,0.0194,0.2389,0.195765,34.009,-367.206545,-367.197708,-367.196764,-367.24033,9
92764,CC1CC=C(C1)C1CO1,1.7017,86.37,-0.231,0.0129,0.2439,0.18279,33.321,-387.088949,-387.080158,-387.079214,-387.122821,9
92765,CC1CN=C(N1)C1CO1,2.3755,76.97,-0.2131,0.0204,0.2334,0.160087,31.92,-419.200703,-419.192134,-419.19119,-419.234389,9
92766,CC1CN=C(O1)C1CC1,1.164,81.33,-0.2311,0.0289,0.26,0.171859,32.226,-403.167033,-403.158309,-403.157365,-403.201679,9
92767,CC1CN=C(O1)C1CN1,2.9099,77.94,-0.2409,0.0158,0.2567,0.160851,31.22,-419.206213,-419.197727,-419.196783,-419.240252,9
92768,CC1CN=C(O1)C1CO1,2.4841,73.8,-0.2432,0.0033,0.2465,0.147647,30.577,-439.081082,-439.072553,-439.071609,-439.115974,9
92769,CC1CN=C(O1)N1CC1,1.5562,78.38,-0.2265,0.043,0.2695,0.160188,31.219,-419.204053,-419.195492,-419.194548,-419.238378,9
92770,OC1CC=C(C1)C1CC1,1.0543,86.61,-0.2154,0.0328,0.2483,0.183275,33.743,-387.090423,-387.081695,-387.080751,-387.124216,9
92771,OC1CC=C(C1)C1CN1,2.2323,83.11,-0.2198,0.0197,0.2395,0.172215,32.704,-403.130255,-403.121704,-403.12076,-403.163892,9
92772,OC1CC=C(C1)C1CO1,2.0951,79.15,-0.2332,0.0129,0.2462,0.159285,31.982,-423.01252,-423.004038,-423.003094,-423.046201,9
92773,OC1CN=C(C1)N1CC1,1.6594,78.27,-0.2371,0.0152,0.2524,0.160297,31.706,-419.191114,-419.182732,-419.181787,-419.22452,9
92774,CC1CC=C(C=O)C1=O,3.9954,76.99,-0.2424,-0.0807,0.1616,0.135058,31.118,-421.880759,-421.872106,-421.871162,-421.914654,9
92775,CN1CC=C(C1=O)C=O,6.6014,75.22,-0.2439,-0.0732,0.1707,0.123693,30.178,-437.93994,-437.931349,-437.930405,-437.973647,9
92776,OC1CC=C(C=O)C1=O,2.3642,69.9,-0.2515,-0.0903,0.1611,0.111562,29.679,-457.802524,-457.794259,-457.793315,-457.835891,9
92777,CC1C(O)CC=C1C=O,4.2047,79.84,-0.2488,-0.056,0.1928,0.158417,33.701,-423.053427,-423.044349,-423.043405,-423.087236,9
92778,CC1CC=C(C=O)C1C,3.3104,86.81,-0.2465,-0.0532,0.1933,0.182162,34.787,-387.129288,-387.120081,-387.119137,-387.163054,9
92779,CC1CC=C(C=O)C1O,3.5509,79.84,-0.2552,-0.0665,0.1886,0.15908,32.939,-423.057129,-423.048441,-423.047496,-423.090434,9
92780,CC1CN=C(C=O)N1C,2.9775,80.07,-0.2199,-0.0651,0.1548,0.158948,33.155,-419.23149,-419.222283,-419.221339,-419.265678,9
92781,CC1NC=C(C=O)C1C,5.2966,86.04,-0.2067,-0.0271,0.1796,0.171377,34.209,-403.183882,-403.174875,-403.173931,-403.217455,9
92782,CC1NC=C(C=O)C1O,5.1554,79.38,-0.2158,-0.0392,0.1765,0.148133,32.479,-439.114193,-439.10555,-439.104606,-439.147632,9
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92868,CC1C(O)CC=CC1=O,4.1788,77.88,-0.2378,-0.0505,0.1873,0.159478,33.307,-423.063946,-423.055213,-423.054269,-423.097059,9
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92872,CC1N(C)CC=CC1=O,3.6523,82.2,-0.2131,-0.0482,0.1649,0.170905,33.731,-403.169818,-403.160922,-403.159978,-403.203082,9
92873,CC1NC=CC(=O)C1C,5.0283,82.19,-0.2126,-0.0247,0.1879,0.172016,34.104,-403.195551,-403.186713,-403.185768,-403.22865,9
92874,CC1NC=CC(=O)C1O,5.0205,75.32,-0.2219,-0.0379,0.1839,0.148998,32.121,-439.127303,-439.119066,-439.118122,-439.159735,9
92875,OC1CC=CC(=O)C1O,1.8593,71.17,-0.2436,-0.0617,0.182,0.136438,31.613,-458.990562,-458.982285,-458.981341,-459.023405,9
92876,CC1CC=CC(=O)C=C1,4.1521,85.32,-0.2418,-0.0631,0.1787,0.160637,31.854,-385.923986,-385.915661,-385.914717,-385.957092,9
92877,CC1NC=CC(=O)C=C1,5.8709,82.85,-0.2133,-0.0455,0.1678,0.149553,31.615,-401.97865,-401.970415,-401.969471,-402.011517,9
92878,CN1CC=CC(=O)C=C1,6.1408,85.62,-0.2072,-0.0425,0.1647,0.148992,31.166,-401.970742,-401.962317,-401.961372,-402.004317,9
92879,OC1CC=CC(=O)C=C1,2.755,78.16,-0.2512,-0.0738,0.1774,0.137192,30.573,-421.847615,-421.839555,-421.83861,-421.880567,9
92880,CC1(C)CC(O)CC=C1,1.257,87.52,-0.2409,0.0267,0.2677,0.205744,37.52,-388.314732,-388.305279,-388.304335,-388.348102,9
92881,CC1(O)CC(O)CC=C1,2.157,80.51,-0.2475,0.0123,0.2598,0.181722,36.639,-424.243554,-424.23418,-424.233236,-424.276956,9
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92883,CC1CC=CC(C)(C)C1,0.192,94.74,-0.2358,0.0319,0.2677,0.229116,38.758,-352.390402,-352.380681,-352.379737,-352.423992,9
92884,CC1CC=CC(C)(C)O1,0.96,88.06,-0.2408,0.0255,0.2663,0.204587,37.632,-388.317188,-388.307594,-388.30665,-388.350743,9
92885,CC1CC=CC(C)(O)C1,1.3128,87.48,-0.242,0.0241,0.2661,0.205245,37.764,-388.317684,-388.308124,-388.30718,-388.351214,9
92886,CC1=CCC(O)CC=C1,1.3713,88.55,-0.2122,-0.0169,0.1953,0.183101,34.953,-387.108334,-387.099249,-387.098305,-387.142018,9
92887,CC1CC=CC(C)=CC1,0.4006,95.96,-0.2068,-0.0124,0.1944,0.206571,36.171,-351.183016,-351.173667,-351.172723,-351.216936,9
92888,CC1C=CCC(O)C1=O,1.3323,76.91,-0.2343,-0.0242,0.2102,0.159274,33.304,-423.055289,-423.046467,-423.045523,-423.088799,9
92889,CC1C=CCN(C)C1=O,3.2947,82.33,-0.2359,0.0152,0.2511,0.171685,33.534,-403.19934,-403.190236,-403.189291,-403.233507,9
92890,CC1CC=CC(C)C1=O,2.4732,84.14,-0.2344,-0.01,0.2244,0.182305,34.796,-387.136702,-387.127497,-387.126553,-387.170628,9
92891,CC1CC=CC(O)C1=O,3.0801,76.71,-0.2498,-0.0238,0.2259,0.159123,33.094,-423.062951,-423.054255,-423.053311,-423.096211,9
92892,CC1CC=CN(C)C1=O,2.719,82.59,-0.2109,-0.0009,0.2099,0.171562,33.784,-403.205892,-403.196786,-403.195842,-403.239814,9
92893,CC1OC=NC(C)C1=O,1.4694,72.63,-0.2355,-0.0353,0.2003,0.147014,32.202,-439.118445,-439.109524,-439.108579,-439.153728,9
92894,CN1C=CCC(O)C1=O,3.6351,75.22,-0.2227,-0.0129,0.2099,0.148482,31.992,-439.133739,-439.1252,-439.124256,-439.166983,9
92895,CN1C=NCC(O)C1=N,3.531,75.74,-0.2384,-0.0171,0.2213,0.149446,31.924,-435.279015,-435.270519,-435.269575,-435.311943,9
92896,CN1C=NCC(O)C1=O,2.9741,70.71,-0.2537,-0.0303,0.2235,0.136915,30.991,-455.189109,-455.180585,-455.179641,-455.222763,9
92897,CN1CC=CC(O)C1=O,4.0991,74.41,-0.2435,0.0066,0.25,0.148323,31.891,-439.125109,-439.116524,-439.115579,-439.158556,9
92898,CN1CC=CN(C1=O)C,2.8231,80.35,-0.2014,0.015,0.2164,0.160087,32.862,-419.258995,-419.249638,-419.248694,-419.294127,9
92899,OC1CC=CC(O)C1=O,1.7509,69.63,-0.2626,-0.0386,0.224,0.135712,31.662,-458.98875,-458.980454,-458.97951,-459.02159,9
92900,CC1C(O)CC=CC1O,3.164,79.2,-0.2397,0.0188,0.2586,0.183354,35.236,-424.242898,-424.233976,-424.233032,-424.275736,9
92901,CC1C=CCC(O)C1C,1.4847,86.37,-0.2418,0.0208,0.2626,0.206619,36.838,-388.311793,-388.302475,-388.30153,-388.345036,9
92902,CC1C=CCC(O)C1O,2.0231,79.81,-0.2401,0.026,0.2661,0.182991,35.5,-424.242638,-424.233578,-424.232634,-424.275795,9
92903,CC1CC=CC(C)C1C,0.231,93.68,-0.2344,0.03,0.2644,0.229606,38.376,-352.385662,-352.375956,-352.375011,-352.419278,9
92904,CC1CC=CC(C)C1O,1.4537,86.86,-0.2444,0.0191,0.2635,0.206149,37.05,-388.316474,-388.307021,-388.306077,-388.349938,9
92905,CC1CC=CC(O)C1C,1.6463,86.18,-0.2409,0.0156,0.2565,0.206249,37.112,-388.312031,-388.302605,-388.301661,-388.345429,9
92906,CC1CC=CC(O)C1O,1.3208,79.71,-0.2476,0.0079,0.2555,0.182883,35.492,-424.24277,-424.233538,-424.232594,-424.27636,9
92907,CC1OC=NC(C)C1C,2.1588,82.47,-0.2433,0.0256,0.2689,0.194542,35.743,-404.377809,-404.368485,-404.367541,-404.411317,9
92908,CC1OC=NC(C)C1O,1.4629,75.77,-0.2481,0.0155,0.2636,0.17077,34.57,-440.306528,-440.297335,-440.296391,-440.340239,9
92909,OC1CC=CC(O)C1O,1.8814,72.28,-0.2541,0.0027,0.2569,0.159764,34.032,-460.169381,-460.160511,-460.159567,-460.202753,9
92910,CC1C=CCC(O)C=C1,1.7673,86.47,-0.241,0.0156,0.2566,0.183405,34.739,-387.095348,-387.086374,-387.08543,-387.129143,9
92911,CC1CC=CC(C)C=C1,0.0545,94.24,-0.2327,0.0235,0.2562,0.206752,36.003,-351.169528,-351.160238,-351.159294,-351.203822,9
92912,CC1CC=CC(O)C=C1,1.805,86.21,-0.2424,0.0099,0.2523,0.183021,34.83,-387.094544,-387.085546,-387.084602,-387.128729,9
92913,CC1OC=NC(C)C=C1,2.1255,81.98,-0.2346,-0.0036,0.231,0.170875,33.724,-403.156468,-403.14767,-403.146726,-403.18973,9
92914,OC1CC=CC(O)C=C1,2.6703,77.54,-0.2474,-0.0141,0.2333,0.160706,32.618,-423.01908,-423.010884,-423.00994,-423.051383,9
92915,CC1CC(N=CO1)C#C,2.3967,78.29,-0.2492,0.0183,0.2675,0.147683,32.34,-401.932603,-401.924082,-401.923138,-401.965752,9
92916,CC1CC(N=CO1)C#N,4.3901,73.17,-0.2718,-0.0012,0.2706,0.137366,30.281,-418.039935,-418.031764,-418.030819,-418.072942,9
92917,CC1CC=CC(C1)C#C,0.7112,89.82,-0.2431,0.02,0.2631,0.182741,35.071,-349.944782,-349.935799,-349.934855,-349.978205,9
92918,CC1CC=CC(C1)C#N,4.1115,84.43,-0.2632,0.0015,0.2647,0.172558,32.94,-366.053934,-366.045321,-366.044377,-366.087202,9
92919,CC1CC=CC(N1)C#N,4.7609,80.99,-0.2422,-0.0018,0.2405,0.160947,32.505,-382.090026,-382.081501,-382.080556,-382.123235,9
92920,CC1CC=CC(O1)C#C,1.2432,82.98,-0.2499,0.0131,0.2631,0.15847,33.655,-385.864063,-385.855317,-385.854373,-385.897308,9
92921,CC1CC=CC(O1)C#N,3.9711,77.72,-0.2708,-0.0065,0.2643,0.148112,31.658,-401.971314,-401.962903,-401.961959,-402.004427,9
92922,CN1CC=CC(C1)C#N,4.5673,82.2,-0.2261,-0.0003,0.2257,0.160762,31.89,-382.084136,-382.075679,-382.074735,-382.11726,9
92923,OC1CC=CC(C1)C#C,1.3794,82.61,-0.2478,0.0152,0.2631,0.159255,33.87,-385.868769,-385.860044,-385.859099,-385.901983,9
92924,OC1CC=CC(C1)C#N,3.9795,77.28,-0.2683,-0.0034,0.2648,0.149,31.771,-401.977491,-401.96912,-401.968175,-402.01057,9
92925,CC1CC(C=O)N=CO1,2.6503,73.6,-0.2455,-0.0261,0.2194,0.147274,31.355,-439.115379,-439.106808,-439.105864,-439.149134,9
92926,CC1CC=CC(C1)C=O,3.0426,85.47,-0.2364,-0.0264,0.21,0.18262,33.974,-387.123498,-387.114444,-387.1135,-387.157707,9
92927,CC1CC=CC(O1)C=O,2.6494,77.98,-0.236,-0.0285,0.2074,0.157948,32.717,-423.045046,-423.036194,-423.03525,-423.079104,9
92928,CC1CC=CN(C1)C=O,3.9665,84.98,-0.215,-0.001,0.214,0.172503,32.651,-403.200884,-403.192307,-403.191363,-403.234065,9
92929,OC1CC=CC(C1)C=O,3.2762,78.3,-0.2403,-0.0299,0.2104,0.159108,32.764,-423.047489,-423.038702,-423.037758,-423.081475,9
92930,OC1CC=CN(C1)C=O,3.8028,77.74,-0.2197,-0.0053,0.2144,0.148984,31.467,-439.124235,-439.115897,-439.114953,-439.157223,9
92931,OC1CN=CN(C1)C=O,3.6326,72.85,-0.2482,-0.0245,0.2237,0.13734,30.5,-455.177291,-455.169007,-455.168063,-455.210367,9
92932,CC1(C=CCC1O)C#C,1.4641,82.28,-0.246,0.0066,0.2526,0.157753,35.301,-385.864931,-385.855869,-385.854925,-385.898115,9
92933,CC1(C=CCC1O)C#N,4.1144,76.94,-0.2716,-0.0115,0.2601,0.147522,33.17,-401.973654,-401.964943,-401.963999,-402.006711,9
92934,CC1CC=CC1(C)C#C,0.7415,89.55,-0.2426,0.0176,0.2602,0.181194,36.673,-349.939556,-349.930188,-349.929244,-349.972968,9
92935,CC1CC=CC1(C)C#N,4.2348,83.98,-0.2619,-0.0001,0.2618,0.171055,34.521,-366.048815,-366.039811,-366.038867,-366.082073,9
92936,CC1CC=CC1(N)C#N,4.4976,81.09,-0.2513,-0.0076,0.2437,0.159892,34.217,-382.091553,-382.082523,-382.081579,-382.124962,9
92937,CC1CC=CC1(O)C#C,0.9645,83.09,-0.2477,0.0034,0.2511,0.157303,35.596,-385.86601,-385.856735,-385.855791,-385.899518,9
92938,CC1CC=CC1(O)C#N,3.8109,77.6,-0.2699,-0.0172,0.2527,0.14706,33.482,-401.973376,-401.964495,-401.963551,-402.006647,9
92939,CC1NC=NC1(C)C#C,3.0933,81.67,-0.2255,0.0215,0.247,0.15857,35.1,-382.05043,-382.041352,-382.040408,-382.08367,9
92940,CC1NC=NC1(C)C#N,5.7949,76.29,-0.2426,0.0031,0.2457,0.148266,33.057,-398.159035,-398.150279,-398.149334,-398.192154,9
92941,CC1OC=NC1(C)C#C,1.8209,77.67,-0.2526,0.0141,0.2667,0.146111,33.902,-401.933167,-401.924212,-401.923268,-401.96667,9
92942,CC1OC=NC1(C)C#N,4.2754,72.44,-0.2733,-0.0055,0.2678,0.135772,31.847,-418.040085,-418.031442,-418.030498,-418.073605,9
92943,CN1CC=CC1(C)C#N,3.5432,81.18,-0.2263,-0.0064,0.2199,0.158587,34.015,-382.082904,-382.073804,-382.07286,-382.116311,9
92944,NC1(C=CCC1O)C#N,4.2026,74.21,-0.2668,-0.0182,0.2487,0.136729,32.425,-418.020383,-418.011691,-418.010747,-418.053972,9
92945,NC1CC=CC1(N)C#N,4.8603,77.06,-0.2471,-0.0075,0.2395,0.149259,33.592,-398.135772,-398.126977,-398.126033,-398.168836,9
92946,OC1CC=CC1(O)C#C,1.3629,76.21,-0.2514,-0.006,0.2453,0.134089,33.878,-421.793455,-421.784546,-421.783602,-421.827043,9
92947,OC1CC=CC1(O)C#N,4.0081,70.27,-0.2736,-0.0184,0.2552,0.123931,31.644,-437.898803,-437.890273,-437.889329,-437.932301,9
92948,CC1(C=O)C=CCC1O,3.1839,77.32,-0.242,-0.0313,0.2107,0.157703,34.087,-423.044863,-423.035746,-423.034802,-423.078775,9
92949,CC1CC=CC1(C)C=O,2.7835,83.54,-0.2378,-0.0175,0.2203,0.18119,35.391,-387.11743,-387.108034,-387.10709,-387.151624,9
92950,CC1CC=CC1(O)C=O,3.1465,77.06,-0.2477,-0.0335,0.2142,0.157472,34.266,-423.047677,-423.038485,-423.037541,-423.081605,9
92951,CC1OC=NC1(C)C=O,2.0794,72.15,-0.247,-0.0322,0.2147,0.14624,32.642,-439.116544,-439.107583,-439.106639,-439.150742,9
92952,OC1CC=CC1(O)C=O,2.6636,69.07,-0.2446,-0.0371,0.2075,0.134565,32.266,-458.974294,-458.96569,-458.964746,-459.008056,9
92953,CC1CC=CC11CCC1,0.1667,90.94,-0.2302,0.029,0.2592,0.20718,34.35,-351.162761,-351.15419,-351.153246,-351.195707,9
92954,CC1CC=CC11CCO1,1.6306,83.71,-0.2349,0.0157,0.2506,0.183293,32.729,-387.090344,-387.081925,-387.080981,-387.123526,9
92955,CC1CC=CC11COC1,1.9923,83.18,-0.2419,0.0162,0.258,0.183326,32.542,-387.081805,-387.073329,-387.072385,-387.115375,9
92956,CC1OC=NC11CCC1,1.5999,79.09,-0.2392,0.0266,0.2658,0.172111,31.685,-403.161791,-403.153581,-403.152637,-403.194915,9
92957,CC1OC=NC11COC1,2.3247,71.62,-0.2498,0.0132,0.2631,0.148449,29.743,-439.078486,-439.070487,-439.069543,-439.111943,9
92958,OC1CC=CC11CCC1,1.3855,83.75,-0.2405,0.0182,0.2587,0.183725,33.056,-387.088966,-387.080636,-387.079692,-387.121787,9
92959,OC1CC=CC11CCO1,1.6977,76.67,-0.2327,0.0016,0.2343,0.159827,31.431,-423.014572,-423.006397,-423.005453,-423.04768,9
92960,OC1CC=CC11COC1,2.7925,76.11,-0.2443,0.0047,0.249,0.160032,31.147,-423.00752,-422.99942,-422.998476,-423.040489,9
92961,CC(=O)C1C=CCC1O,3.139,76.72,-0.2365,-0.0283,0.2082,0.15875,33.06,-423.057714,-423.048899,-423.047955,-423.09162,9
92962,CC1CC=CC1C(C)=O,2.7066,83.47,-0.2344,-0.009,0.2254,0.181525,34.974,-387.127101,-387.117701,-387.116757,-387.16157,9
92963,CC1CC=CC1C(N)=O,3.4918,79.82,-0.2354,0.0258,0.2613,0.171226,34.681,-403.199161,-403.189848,-403.188904,-403.233582,9
92964,CC1CC=CN1C(C)=O,3.0024,83.95,-0.2057,0.0025,0.2082,0.170892,34.078,-403.203419,-403.194258,-403.193314,-403.237429,9
92965,CC1CC=CN1C(N)=O,3.0971,79.92,-0.2028,0.0103,0.2131,0.160585,33.465,-419.264907,-419.256077,-419.255133,-419.298482,9
92966,CC1CN=CN1C(N)=O,1.6505,74.87,-0.2347,-0.0063,0.2284,0.149301,32.302,-435.326114,-435.317383,-435.316439,-435.359809,9
92967,CC1NC=[NH+]C1C([O-])=O,5.3847,68.42,-0.2377,0.0011,0.2388,0.137563,30.419,-455.198685,-455.190515,-455.189571,-455.23192,9
92968,CC1OC=NC1C(C)=O,1.3831,71.87,-0.2384,-0.0188,0.2196,0.146528,32.254,-439.122956,-439.113986,-439.113042,-439.157703,9
92969,CC1OC=NC1C(N)=O,2.134,68.37,-0.2386,0.0082,0.2468,0.136888,31.455,-455.199739,-455.191179,-455.190235,-455.233656,9
92970,CN1CC=CC1C(C)=O,2.9689,81.35,-0.2082,-0.0158,0.1924,0.169301,34.299,-403.164026,-403.154555,-403.153611,-403.198933,9
92971,C[NH+]1CC=CC1C([O-])=O,5.1361,73.45,-0.2337,-0.0043,0.2294,0.14815,31.075,-439.12068,-439.112308,-439.111364,-439.154043,9
92972,NC(=O)C1C=CCC1O,4.1218,73.13,-0.2418,0.0015,0.2432,0.148609,32.506,-439.129819,-439.121313,-439.120368,-439.163494,9
92973,[NH3+]C1CC=CC1C([O-])=O,6.2416,72.84,-0.2426,0.0047,0.2473,0.149688,30.699,-439.130191,-439.122223,-439.121279,-439.163065,9
92974,CC1CC=CC1C1CC1,0.1268,90.8,-0.2343,0.0292,0.2634,0.206824,34.908,-351.157092,-351.148162,-351.147217,-351.190775,9
92975,CC1CC=CC1C1CO1,1.7352,83.09,-0.2385,0.0254,0.2639,0.183032,32.962,-387.077576,-387.068996,-387.068052,-387.110991,9
92976,CC1CC=CC1N1CC1,1.0888,88.0,-0.2262,0.0255,0.2518,0.195028,33.767,-367.191722,-367.183036,-367.182092,-367.225155,9
92977,CC1OC=NC1C1CC1,1.7055,79.0,-0.2433,0.0257,0.269,0.171999,32.104,-403.153297,-403.144752,-403.143808,-403.187428,9
92978,CC1OC=NC1C1CN1,1.8605,74.91,-0.2409,0.0125,0.2534,0.161238,30.855,-419.195357,-419.187101,-419.186156,-419.228868,9
92979,CC1OC=NC1C1CO1,1.9022,71.44,-0.2483,0.0188,0.2671,0.148362,30.103,-439.075828,-439.067714,-439.06677,-439.109113,9
92980,OC1CC=CC1C1CC1,1.3678,84.05,-0.245,0.0179,0.263,0.183443,33.459,-387.083878,-387.075347,-387.074403,-387.117229,9
92981,OC1CC=CC1C1CO1,2.5634,76.08,-0.2489,0.0171,0.266,0.159692,31.558,-423.006649,-422.998427,-422.997483,-423.039789,9
92982,OC1CC=CC1N1CC1,2.7267,81.33,-0.2405,0.0196,0.2601,0.171821,32.088,-403.1213,-403.113056,-403.112111,-403.154358,9
92983,CC1CC=CC1CC#C,0.8954,89.58,-0.2372,0.0234,0.2606,0.182169,35.339,-349.937345,-349.928158,-349.927214,-349.971292,9
92984,CC1CC=CC1CC#N,4.3371,84.31,-0.253,0.0092,0.2622,0.171985,33.193,-366.046606,-366.037797,-366.036852,-366.080394,9
92985,CC1CN=CN1CC#N,3.6873,77.03,-0.2255,0.0098,0.2353,0.148587,31.635,-398.148026,-398.139201,-398.138256,-398.18242,9
92986,CC1OC=NC1CC#C,2.1476,78.05,-0.2457,0.0192,0.2649,0.146915,32.721,-401.931321,-401.922377,-401.921433,-401.966139,9
92987,CC1OC=NC1CC#N,5.329,72.91,-0.2645,0.0048,0.2693,0.136736,30.574,-418.039559,-418.03101,-418.030065,-418.074048,9
92988,CN1CC=CC1CC#N,4.3268,81.98,-0.2155,0.0041,0.2196,0.159606,32.563,-382.08308,-382.074216,-382.073271,-382.117108,9
92989,OC1CC=CC1CC#C,1.3782,82.61,-0.2471,0.0141,0.2613,0.158582,33.971,-385.86503,-385.856169,-385.855225,-385.898746,9
92990,OC1CC=CC1CC#N,3.8799,77.42,-0.2626,0.0012,0.2638,0.148337,31.856,-401.974074,-401.965575,-401.96463,-402.007697,9
92991,CC1CC=CC1CC=O,2.9331,84.65,-0.2419,-0.0178,0.2241,0.181805,34.207,-387.114831,-387.105573,-387.104628,-387.149707,9
92992,CC1CC=CC1NC=O,3.7127,82.02,-0.2414,0.0073,0.2486,0.171825,33.34,-403.191922,-403.182951,-403.182007,-403.226212,9
92993,CC1CC=CC1OC=O,4.1707,78.92,-0.2601,-0.0027,0.2574,0.158822,32.3,-423.064756,-423.0559,-423.054956,-423.099243,9
92994,CC1OC=NC1CC=O,3.3176,72.98,-0.2436,-0.0202,0.2234,0.147044,31.455,-439.110671,-439.10174,-439.100796,-439.146056,9
92995,OC1CC=CC1CC=O,2.506,77.84,-0.2496,-0.0222,0.2274,0.15838,32.777,-423.042185,-423.033267,-423.032322,-423.07688,9
92996,OC1CC=CC1NC=O,3.6147,75.05,-0.2463,0.0047,0.251,0.148564,31.646,-439.118449,-439.109986,-439.109042,-439.152486,9
92997,OC1CC=CC1OC=N,2.8013,76.2,-0.2559,-0.0026,0.2533,0.147828,31.783,-439.086862,-439.078228,-439.077284,-439.12119,9
92998,OC1CC=CC1OC=O,3.8425,71.58,-0.2672,-0.0103,0.2569,0.135554,30.839,-458.990074,-458.98158,-458.980636,-459.024562,9
92999,CC12CC1C(O)CC=C2,1.1303,83.99,-0.225,0.0206,0.2456,0.183374,34.369,-387.095312,-387.086725,-387.085781,-387.127859,9
93000,CC12NC1C(O)CC=C2,1.8618,79.93,-0.2291,0.012,0.2412,0.172121,33.434,-403.140531,-403.132135,-403.131191,-403.173036,9
93001,CC12OC1C(O)CC=C2,1.57,76.14,-0.2426,-0.0015,0.2411,0.159092,32.894,-423.025768,-423.017384,-423.01644,-423.058311,9
93002,CC1CC=CC2(C)CC12,0.2792,91.11,-0.2199,0.0258,0.2457,0.206841,35.6,-351.171507,-351.162664,-351.16172,-351.204264,9
93003,CC1CC=CC2(C)NC12,1.3893,87.6,-0.2229,0.0201,0.2431,0.195362,34.813,-367.215108,-367.206384,-367.20544,-367.247814,9
93004,CC1CC=CC2(C)OC12,1.6892,83.71,-0.2356,0.0066,0.2422,0.182465,34.19,-387.101501,-387.092809,-387.091865,-387.13427,9
93005,CC1CC=CC2(O)CC12,1.2099,83.51,-0.2234,0.0215,0.2449,0.182969,34.566,-387.094619,-387.086039,-387.085095,-387.127122,9
93006,CC1OC=NC2(C)CC12,2.0971,80.06,-0.2295,0.0225,0.252,0.171271,33.082,-403.161534,-403.15304,-403.152096,-403.194256,9
93007,OC1CC=CC2(O)CC12,1.6752,76.42,-0.2285,0.0162,0.2447,0.15946,33.35,-423.018118,-423.009785,-423.008841,-423.050429,9
93008,CC1CC2(CC2)N=CO1,2.139,81.5,-0.2303,0.0276,0.2579,0.172031,32.324,-403.161928,-403.153716,-403.152772,-403.194517,9
93009,CC1CC=CC2(CC2)C1,0.2503,92.83,-0.2203,0.0311,0.2514,0.207317,34.895,-351.171271,-351.162641,-351.161697,-351.204077,9
93010,CC1CC=CC2(CC2)O1,0.9256,86.39,-0.2201,0.0243,0.2443,0.182723,33.72,-387.093646,-387.085202,-387.084258,-387.126324,9
93011,CC1CC=CC2(CN2)C1,1.4432,89.57,-0.2203,0.0191,0.2394,0.196113,33.946,-367.213476,-367.205007,-367.204063,-367.246205,9
93012,CC1CC=CC2(CO2)C1,2.0678,85.16,-0.2379,0.0132,0.251,0.183297,33.247,-387.096338,-387.08796,-387.087015,-387.129029,9
93013,OC1CC=CC2(CC2)C1,1.184,85.62,-0.2247,0.0261,0.2508,0.183884,33.675,-387.095734,-387.08737,-387.086426,-387.128321,9
93014,OC1CC=CC2(CN2)C1,2.7511,82.43,-0.2244,0.0139,0.2383,0.172692,32.709,-403.137434,-403.129245,-403.1283,-403.169921,9
93015,OC1CC=CC2(CO2)C1,2.9356,78.04,-0.2429,0.0078,0.2507,0.159825,32.023,-423.020187,-423.012078,-423.011134,-423.052653,9
93016,CC12CC1C=CCC2O,1.0609,83.55,-0.2239,0.0205,0.2444,0.183468,34.329,-387.095809,-387.08725,-387.086306,-387.128287,9
93017,CC12NC1C=CCC2O,1.6149,79.58,-0.2281,0.0097,0.2378,0.172198,33.417,-403.141068,-403.132684,-403.131739,-403.173537,9
93018,CC12OC1C=CCC2O,1.297,75.74,-0.2424,-0.0039,0.2385,0.159231,32.853,-423.025811,-423.017444,-423.0165,-423.058324,9
93019,CC1CC=CC2CC12C,0.3559,90.42,-0.219,0.0252,0.2443,0.206945,35.545,-351.170229,-351.161447,-351.160503,-351.20289,9
93020,CC1CC=CC2CC12O,1.4141,83.13,-0.2228,0.0204,0.2432,0.183197,34.453,-387.095564,-387.087045,-387.086101,-387.127954,9
93021,CC1CC=CC2NC12C,1.4338,86.98,-0.2211,0.018,0.2392,0.195517,34.768,-367.213875,-367.205198,-367.204254,-367.246501,9
93022,CC1CC=CC2OC12C,1.7393,83.04,-0.2351,0.0044,0.2395,0.182678,34.122,-387.099687,-387.09106,-387.090116,-387.132352,9
93023,CC1OC=NC2CC12C,2.3219,79.13,-0.2291,0.0205,0.2496,0.171541,32.972,-403.159027,-403.150575,-403.14963,-403.191674,9
93024,CC1OC=NC2CC12O,2.8269,72.0,-0.2328,0.0151,0.2479,0.147675,31.935,-439.082096,-439.073885,-439.072941,-439.114481,9
93025,OC1CC=CC2CC12O,1.8411,76.14,-0.2288,0.0163,0.2451,0.159861,33.067,-423.022116,-423.013918,-423.012974,-423.054232,9
93026,CC1CC=CC2CC1C2,0.3362,89.31,-0.2284,0.0225,0.2509,0.209002,33.204,-351.154708,-351.146689,-351.145745,-351.186723,9
93027,CC1CC=CC2CC1O2,1.7676,82.07,-0.2331,0.0053,0.2385,0.184879,31.707,-387.082981,-387.075177,-387.074233,-387.114866,9
93028,CC1OC=NC2CC1C2,2.5293,79.4,-0.2381,0.029,0.2671,0.173113,30.855,-403.149223,-403.141444,-403.1405,-403.18151,9
93029,OC1CC=CC2CC1C2,1.4457,82.09,-0.235,0.0138,0.2488,0.185399,32.061,-387.081918,-387.074099,-387.073155,-387.113875,9
93030,OC1CC=CC2CC1O2,2.6162,74.74,-0.2407,-0.0041,0.2366,0.161996,29.899,-423.012149,-423.00489,-423.003945,-423.043507,9
93031,CC1CC2CC2N=CO1,2.3528,80.78,-0.2232,0.0299,0.2532,0.172455,31.936,-403.146511,-403.138361,-403.137416,-403.179155,9
93032,CC1CC=CC2CC2C1,0.3319,90.51,-0.2316,0.018,0.2496,0.208126,34.28,-351.158368,-351.149976,-351.149032,-351.190796,9
93033,CC1CC=CC2CC2O1,1.0438,84.15,-0.2343,0.0155,0.2498,0.183589,32.903,-387.080588,-387.072415,-387.071471,-387.112898,9
93034,CC1CC=CC2NC2C1,1.5643,86.8,-0.2361,0.0131,0.2492,0.196881,33.416,-367.199396,-367.191153,-367.190209,-367.23174,9
93035,CC1CC=CC2OC2C1,2.0979,82.49,-0.2502,0.0038,0.254,0.184087,32.695,-387.082204,-387.074039,-387.073094,-387.114546,9
93036,CC1OC=NC2CC2O1,1.8097,73.88,-0.2313,0.0204,0.2517,0.148368,30.324,-439.074965,-439.067157,-439.066212,-439.10722,9
93037,OC1CC=CC2CC2C1,1.4466,83.08,-0.2328,0.0092,0.242,0.184601,33.1,-387.084185,-387.076026,-387.075082,-387.116497,9
93038,OC1CC=CC2CN2C1,2.0981,79.84,-0.2273,0.0009,0.2282,0.172766,32.132,-403.117302,-403.109325,-403.108381,-403.149414,9
93039,OC1CC=CC2NC2C1,1.8794,79.42,-0.2395,0.0049,0.2444,0.17333,32.235,-403.125134,-403.117129,-403.116184,-403.157356,9
93040,OC1CC=CC2OC2C1,1.4337,75.21,-0.2511,-0.0047,0.2464,0.160516,31.508,-423.007484,-422.999559,-422.998615,-423.039698,9
93041,CC1CC=CC2CCC12,0.2454,90.38,-0.2332,0.0314,0.2647,0.208385,33.466,-351.169475,-351.161209,-351.160265,-351.201914,9
93042,CC1CC=CC2COC12,1.3662,83.24,-0.2383,0.021,0.2593,0.18474,31.685,-387.094092,-387.086058,-387.085114,-387.126505,9
93043,CC1CC=CC2OCC12,2.0908,82.44,-0.2357,0.0116,0.2473,0.184591,31.796,-387.089231,-387.081134,-387.08019,-387.121818,9
93044,CC1OC=NC2CCC12,2.1913,79.31,-0.2396,0.0284,0.268,0.173166,30.864,-403.160052,-403.152196,-403.151252,-403.1923,9
93045,CC1OC=NC2CNC12,2.725,76.23,-0.2276,0.0294,0.257,0.162022,29.993,-419.200382,-419.192683,-419.191739,-419.232511,9
93046,CC1OC=NC2COC12,1.6368,72.45,-0.2507,0.0195,0.2702,0.149384,29.065,-439.081788,-439.074154,-439.07321,-439.114059,9
93047,CN1CC=CC2OCC12,2.2754,80.92,-0.214,0.011,0.225,0.172397,30.952,-403.12111,-403.113132,-403.112187,-403.153551,9
93048,OC1CC=CC2CCC12,1.1398,83.3,-0.238,0.0262,0.2642,0.185002,32.198,-387.093904,-387.085911,-387.084966,-387.126141,9
93049,OC1CC=CC2COC12,2.3398,75.51,-0.2415,0.0122,0.2537,0.161639,30.179,-423.01942,-423.011765,-423.010821,-423.051658,9
93050,OC1CC=CC2OCC12,2.2393,75.37,-0.2464,0.0012,0.2476,0.161412,30.243,-423.01539,-423.007779,-423.006835,-423.047463,9
93051,CC1=CC=CCC(O)C1,0.921,89.68,-0.2073,-0.0172,0.1901,0.183256,34.789,-387.109899,-387.100878,-387.099933,-387.143548,9
93052,CC1CC=CC=C(C)C1,0.6682,96.86,-0.2022,-0.0127,0.1895,0.206637,36.048,-351.184511,-351.175189,-351.174245,-351.218518,9
93053,CC1CC=CC=CC1=O,3.2952,86.37,-0.2387,-0.0692,0.1695,0.16032,31.936,-385.929917,-385.921559,-385.920615,-385.963041,9
93054,CN1CC=CC=CC1=O,3.8402,81.83,-0.2293,-0.0502,0.1791,0.149331,30.934,-401.987949,-401.979704,-401.97876,-402.020888,9
93055,OC1CC=CC=CC1=O,3.626,79.52,-0.2455,-0.0827,0.1628,0.137275,30.004,-421.860295,-421.85255,-421.851606,-421.892634,9
93056,CC1C=CC=CCC1O,1.3914,86.93,-0.2226,-0.0285,0.1941,0.183711,34.394,-387.10634,-387.097575,-387.096631,-387.139485,9
93057,CC1CC=CC=CC1C,0.5559,93.8,-0.2109,-0.0202,0.1906,0.206977,35.848,-351.176419,-351.167255,-351.166311,-351.210056,9
93058,CC1CC=CC=CC1O,1.2898,87.52,-0.2226,-0.0308,0.1918,0.183714,34.579,-387.104595,-387.095677,-387.094733,-387.138055,9
93059,OC1CC=CC=CC1O,2.2825,79.5,-0.2282,-0.0389,0.1893,0.160841,32.692,-423.033154,-423.024796,-423.023851,-423.066237,9
93060,CC1CC=CC=CC=C1,0.4322,94.87,-0.209,-0.0297,0.1793,0.184249,33.374,-349.968528,-349.960086,-349.959142,-350.001199,9
93061,OC1CC=CC=CC=C1,1.3388,88.69,-0.2195,-0.0405,0.179,0.161303,31.9,-385.894935,-385.886868,-385.885923,-385.927353,9
93062,CC1CC(=O)CN=CO1,3.1162,73.65,-0.2393,-0.0227,0.2166,0.14745,31.575,-439.111929,-439.103368,-439.102424,-439.145847,9
93063,CC1CC=CCC(=N)O1,2.9032,82.26,-0.2474,0.0066,0.254,0.171553,33.293,-403.165541,-403.156759,-403.155815,-403.199333,9
93064,CC1CC=CCC(=O)C1,2.8449,84.4,-0.2272,-0.0115,0.2157,0.183277,33.902,-387.126336,-387.117499,-387.116555,-387.159892,9
93065,CC1CC=CCC(=O)N1,3.7563,81.52,-0.2301,0.006,0.2362,0.172542,33.195,-403.193231,-403.18458,-403.183636,-403.226737,9
93066,CC1CC=CCC(=O)O1,4.1667,77.66,-0.244,-0.002,0.2419,0.15924,32.468,-423.065012,-423.056357,-423.055413,-423.09885,9
93067,CC1CC=CNC(=O)C1,2.9814,82.94,-0.2164,0.0002,0.2166,0.173094,32.939,-403.203617,-403.195063,-403.194119,-403.236829,9
93068,CC1CC=CNC(=O)N1,3.1425,79.1,-0.2114,0.0175,0.229,0.162146,32.479,-419.26598,-419.25753,-419.256586,-419.299035,9
93069,CC1CC=CNC(=O)O1,3.9861,75.49,-0.2224,0.0075,0.2298,0.14916,31.403,-439.14101900000003,-439.132735,-439.131791,-439.174001,9
93070,CC1CN=CNC(=N)O1,2.2605,77.29,-0.2366,-0.0017,0.2349,0.149412,31.549,-435.285206,-435.276842,-435.275898,-435.318375,9
93071,CC1CN=CNC(=O)N1,2.0195,75.17,-0.2397,0.0001,0.2399,0.150466,31.445,-435.322886,-435.314509,-435.313565,-435.356121,9
93072,CC1CN=CNC(=O)O1,2.3855,71.51,-0.2547,-0.0106,0.2441,0.137633,30.248,-455.197228,-455.189088,-455.188144,-455.230211,9
93073,CC1CN=COC(=O)C1,3.0474,74.17,-0.2581,-0.0205,0.2376,0.148154,31.176,-439.1275,-439.119103,-439.118159,-439.16085,9
93074,CC1CN=COC(=O)N1,4.0699,70.79,-0.2532,-0.002,0.2512,0.137074,30.711,-455.191221,-455.182883,-455.181939,-455.224611,9
93075,CC1CN=COC(=O)O1,3.7467,67.07,-0.2697,-0.0133,0.2564,0.124193,29.539,-475.06451,-475.056407,-475.055463,-475.097651,9
93076,CC1OC=NCC(=N)O1,3.3743,71.39,-0.2599,0.0037,0.2636,0.136781,30.357,-455.161319,-455.153183,-455.152239,-455.19426,9
93077,CC1OC=NCC(=O)O1,3.6895,66.55,-0.2615,-0.0061,0.2553,0.124425,29.519,-475.061585,-475.053565,-475.052621,-475.094433,9
93078,CN1CC=CCC(=O)C1,3.0096,81.57,-0.2173,-0.016,0.2014,0.171367,32.919,-403.150867,-403.142131,-403.141187,-403.184529,9
93079,CN1CC=CNC(=O)C1,3.0362,80.25,-0.21,-0.001,0.209,0.161225,32.002,-419.231753,-419.223328,-419.222384,-419.264856,9
93080,OC1CC=CCC(=O)C1,3.3037,77.31,-0.2334,-0.0155,0.218,0.159659,32.735,-423.051351,-423.042774,-423.04183,-423.084642,9
93081,OC1CC=CNC(=O)C1,3.9752,75.87,-0.2214,-0.005,0.2164,0.14953,31.733,-439.127478,-439.11918,-439.118236,-439.160484,9
93082,OC1CN=CNC(=O)C1,2.041,71.76,-0.2438,-0.0244,0.2194,0.137755,30.718,-455.181531,-455.173289,-455.172345,-455.214849,9
93083,OC1CN=COC(=O)C1,2.8104,66.37,-0.2634,-0.0276,0.2359,0.124447,29.992,-475.050393,-475.042243,-475.041299,-475.083506,9
93084,CC1=CC(O)CC=CC1,1.9983,85.95,-0.2344,0.0086,0.2431,0.183132,34.876,-387.100016,-387.091007,-387.090063,-387.133596,9
93085,CC1CC=CCC(C)=C1,0.2693,93.97,-0.2271,0.0274,0.2545,0.206413,36.21,-351.173678,-351.16422,-351.163276,-351.208196,9
93086,CC1OC=NCC(C)=C1,2.1337,82.96,-0.2396,0.0149,0.2545,0.170774,33.853,-403.158266,-403.149126,-403.148181,-403.192618,9
93087,CC1CC(O)CN=CO1,1.4017,76.99,-0.239,0.018,0.257,0.17116,33.972,-440.29264,-440.283596,-440.282651,-440.326526,9
93088,CC1CC=CCC(C)C1,0.228,94.49,-0.2327,0.0238,0.2566,0.230188,37.688,-352.381361,-352.371766,-352.370822,-352.41526,9
93089,CC1CC=CCC(C)O1,0.7601,88.22,-0.2303,0.022,0.2523,0.205754,36.423,-388.3084,-388.298949,-388.298005,-388.342396,9
93090,CC1CC=CCC(O)C1,1.1568,87.26,-0.2373,0.0188,0.2561,0.206771,36.43,-388.30712,-388.2978,-388.296856,-388.340817,9
93091,CC1CN=COC(C)C1,2.3455,84.22,-0.2363,0.023,0.2593,0.19461,35.248,-404.368099,-404.358745,-404.357801,-404.402314,9
93092,CC1CN=COC(C)O1,1.7943,77.36,-0.2407,0.0183,0.259,0.170648,33.687,-440.301724,-440.292728,-440.291784,-440.335397,9
93093,OC1CC=CCC(O)C1,2.5117,80.04,-0.2416,0.0136,0.2552,0.183236,35.234,-424.232201,-424.223146,-424.222202,-424.265644,9
93094,CC1(C)CC=CCC1O,1.4688,85.57,-0.2454,0.0222,0.2676,0.206035,37.246,-388.315029,-388.305791,-388.304847,-388.347902,9
93095,CC1(C)OC=NCC1O,1.6627,74.61,-0.248,0.0216,0.2696,0.170435,34.948,-440.306388,-440.297277,-440.296333,-440.339615,9
93096,CC1(O)CC=CCC1O,1.7815,78.83,-0.2446,0.0236,0.2682,0.181933,36.395,-424.244781,-424.235611,-424.234667,-424.277681,9
93097,CC1CC=CCC1(C)C,0.1638,92.97,-0.2348,0.0335,0.2683,0.229361,38.654,-352.386426,-352.376841,-352.375897,-352.419642,9
93098,CC1CC=CCC1(C)O,1.177,86.01,-0.2387,0.0294,0.2681,0.205538,37.656,-388.317296,-388.307862,-388.306918,-388.350446,9
93099,CC1CN=COC1(C)C,2.4378,81.81,-0.2413,0.0343,0.2756,0.194066,36.2,-404.379997,-404.370663,-404.369719,-404.413357,9
93100,CC1OC=NCC1(C)C,2.2842,81.62,-0.2426,0.0283,0.2709,0.194139,36.148,-404.377162,-404.367821,-404.366876,-404.410449,9
93101,CC1OC=NCC1(C)O,1.7295,74.73,-0.2408,0.0245,0.2653,0.170297,35.146,-440.305533,-440.296319,-440.295375,-440.338801,9
93102,CC1CC=CCC11CC1,0.2003,90.06,-0.2349,0.0336,0.2685,0.207354,34.822,-351.165316,-351.156757,-351.155813,-351.197909,9
93103,CC1CC=CCC11CO1,1.6956,82.73,-0.2402,0.0284,0.2686,0.183219,33.258,-387.092716,-387.084302,-387.083358,-387.125329,9
93104,CC1CN=COC11CC1,2.1114,78.9,-0.2393,0.0278,0.2671,0.171919,32.321,-403.153444,-403.145185,-403.144241,-403.185955,9
93105,CC1OC=NCC11CC1,2.3373,79.04,-0.2426,0.0303,0.2728,0.172371,32.133,-403.153973,-403.14578,-403.144836,-403.186513,9
93106,CC1OC=NCC11CN1,3.2499,75.29,-0.2393,0.0291,0.2684,0.161004,31.267,-419.194908,-419.186811,-419.185867,-419.227392,9
93107,CC1OC=NCC11CO1,1.5613,71.85,-0.2481,0.0206,0.2687,0.148293,30.559,-439.077524,-439.069531,-439.068587,-439.110032,9
93108,OC1CC=CCC11CC1,1.5194,82.84,-0.2438,0.0221,0.266,0.1839,33.533,-387.09298,-387.084648,-387.083704,-387.125428,9
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93217,CC1=CN(CCC1=O)C,4.9954,87.26,-0.2011,-0.0248,0.1763,0.171385,33.936,-403.193702,-403.184505,-403.18356,-403.227553,9
93218,CC1CC(C)C(=O)CN1,2.4941,82.65,-0.2107,-0.0142,0.1966,0.19476,35.746,-404.382644,-404.373265,-404.372321,-404.416603,9
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93220,CC1CC(O)C(=O)CN1,2.2831,75.69,-0.2258,-0.0292,0.1966,0.171771,33.91,-440.310645,-440.301856,-440.300912,-440.343898,9
93221,CC1CC(O)C(=O)CO1,2.4699,72.25,-0.2465,-0.0352,0.2113,0.158719,33.152,-460.189174,-460.180458,-460.179514,-460.222406,9
93222,CC1CC(O)CCC1=O,2.9321,78.56,-0.2375,-0.0142,0.2233,0.182647,35.062,-424.269498,-424.260315,-424.259371,-424.303242,9
93223,CC1CC(O)CNC1=O,3.4905,75.69,-0.2389,0.0263,0.2652,0.172199,34.267,-440.335638,-440.326598,-440.325653,-440.369359,9
93224,CC1CC(O)COC1=N,2.8107,76.69,-0.2576,0.0173,0.2749,0.171615,34.126,-440.305117,-440.296133,-440.295188,-440.338743,9
93225,CC1CC(O)COC1=O,3.6459,71.74,-0.2617,0.0067,0.2684,0.159316,33.282,-460.206314,-460.197392,-460.196448,-460.240091,9
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93229,CC1CCC(=O)C(O)C1,3.1876,78.7,-0.2554,-0.0249,0.2305,0.183155,34.437,-424.274222,-424.265363,-424.264419,-424.307497,9
93230,CC1CCC(=O)N(C)C1,3.753,83.64,-0.2312,0.0338,0.265,0.195426,35.15,-404.407636,-404.398225,-404.397281,-404.441778,9
93231,CC1CN(C)C(=O)CN1,3.7017,80.02,-0.2135,0.0322,0.2456,0.184134,34.588,-420.445668,-420.436363,-420.435418,-420.479684,9
93232,CC1CN(C)C(=O)CO1,3.6499,76.89,-0.2337,0.029,0.2628,0.171244,33.748,-440.326523,-440.317328,-440.316384,-440.360452,9
93233,CC1CN(C)CCC1=O,2.7413,83.25,-0.223,-0.0118,0.2112,0.194624,35.177,-404.377868,-404.368598,-404.367654,-404.411672,9
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93235,CC1CNC(=O)C(C)N1,3.6171,79.52,-0.2123,0.0303,0.2427,0.18419,35.028,-420.452517,-420.443282,-420.442338,-420.486432,9
93236,CC1CNC(=O)C(C)O1,3.5537,76.42,-0.2324,0.0279,0.2603,0.17128,34.227,-440.335096,-440.32597,-440.325026,-440.368894,9
93237,CC1CNC(=O)C(O)C1,4.2119,75.59,-0.2468,0.0171,0.2639,0.172784,33.573,-440.340445,-440.331738,-440.330794,-440.37364,9
93238,CC1CNC(=O)N(C)C1,4.0846,80.2,-0.2246,0.0587,0.2833,0.18427,34.742,-420.4665,-420.457057,-420.456113,-420.500721,9
93239,CC1COC(=N)C(C)C1,3.0769,83.99,-0.2537,0.0218,0.2755,0.195118,35.341,-404.382829,-404.373568,-404.372624,-404.41669,9
93240,CC1COC(=N)C(C)N1,2.8433,80.88,-0.2263,0.0195,0.2458,0.183695,34.799,-420.422259,-420.413103,-420.412159,-420.456102,9
93241,CC1COC(=N)C(C)O1,2.8274,77.65,-0.252,0.0184,0.2704,0.170715,34.044,-440.304709,-440.295611,-440.294667,-440.338584,9
93242,CC1COC(=N)C(O)C1,3.3078,76.72,-0.2598,0.0113,0.271,0.171985,33.677,-440.311052,-440.302306,-440.301362,-440.344291,9
93243,CC1COC(=O)C(C)C1,4.378,78.95,-0.2564,0.0118,0.2682,0.182808,34.508,-424.284331,-424.275126,-424.274182,-424.318356,9
93244,CC1COC(=O)C(C)N1,3.9142,75.63,-0.2247,0.0109,0.2356,0.171423,33.953,-440.323693,-440.314612,-440.313668,-440.357614,9
93245,CC1COC(=O)C(C)O1,3.7425,72.53,-0.2492,0.0078,0.257,0.158501,33.148,-460.20625,-460.197271,-460.196326,-460.240078,9
93246,CC1COC(=O)C(N)C1,3.7893,75.17,-0.2427,0.0063,0.2489,0.172254,33.942,-440.328441,-440.319408,-440.318464,-440.362157,9
93247,CC1COC(=O)C(O)C1,3.9795,71.73,-0.2649,-0.0019,0.263,0.159752,32.792,-460.210502,-460.201843,-460.200898,-460.243778,9
93248,CC1COC(=O)N(C)C1,5.1417,76.46,-0.2388,0.0548,0.2937,0.171776,33.42,-440.340473,-440.33127,-440.330325,-440.374644,9
93249,CC1OCC(=O)C(C)O1,2.0783,72.29,-0.2341,-0.0305,0.2036,0.157489,33.517,-460.188762,-460.17969,-460.178746,-460.222717,9
93250,CN1CC(O)CCC1=O,3.4809,76.4,-0.236,0.0294,0.2654,0.171869,33.966,-440.330556,-440.321398,-440.320453,-440.364512,9
93251,CN1CC(O)CNC1=O,3.619,73.0,-0.2283,0.0545,0.2828,0.160774,33.545,-456.388648,-456.379461,-456.378517,-456.422671,9
93252,CN1CC(O)COC1=O,4.2456,69.24,-0.2427,0.0481,0.2908,0.148234,32.239,-476.261799,-476.252855,-476.251911,-476.295754,9
93253,CN1CCC(=O)C(O)C1,3.0556,76.14,-0.2283,-0.0268,0.2015,0.171649,33.341,-440.305561,-440.296892,-440.295948,-440.338649,9
93254,NC1CC(O)COC1=O,3.248,68.01,-0.2463,0.001,0.2472,0.148712,32.737,-476.250158,-476.241404,-476.24046,-476.283629,9
93255,OC1CCC(=O)C(O)C1,3.8439,71.47,-0.2593,-0.0296,0.2297,0.159548,33.274,-460.197072,-460.188458,-460.187514,-460.230155,9
93256,OC1CNC(=O)C(O)C1,4.5245,68.45,-0.2509,0.0119,0.2627,0.149139,32.44,-476.262401,-476.253928,-476.252984,-476.295415,9
93257,OC1COC(=N)C(O)C1,3.6498,69.51,-0.2634,0.0064,0.2698,0.148374,32.511,-476.232544,-476.224052,-476.223108,-476.265569,9
93258,OC1COC(=O)C(O)C1,3.8402,64.6,-0.2688,-0.0074,0.2615,0.136107,31.644,-496.131668,-496.123252,-496.122308,-496.16475,9
93259,CC1(C)C(O)CCC1=O,3.2461,77.93,-0.2352,-0.0148,0.2205,0.181008,36.738,-424.266885,-424.257196,-424.256252,-424.300895,9
93260,CC1(C)C(O)CNC1=O,4.171,74.94,-0.2382,0.0354,0.2736,0.170491,35.982,-440.336672,-440.327108,-440.326164,-440.370428,9
93261,CC1(C)C(O)COC1=N,3.9036,75.69,-0.254,0.0337,0.2877,0.170329,35.389,-440.309457,-440.300145,-440.299201,-440.342966,9
93262,CC1(C)C(O)COC1=O,4.9251,70.68,-0.2604,0.0171,0.2774,0.158257,34.401,-460.211893,-460.202731,-460.201787,-460.245297,9
93263,CC1(N)C(O)COC1=O,3.961,67.29,-0.2469,0.0098,0.2567,0.147296,34.185,-476.256758,-476.247585,-476.246641,-476.290191,9
93264,CC1(O)C(O)CCC1=O,1.3085,70.62,-0.2493,-0.0308,0.2185,0.157623,35.208,-460.196573,-460.187318,-460.186374,-460.230213,9
93265,CC1(O)C(O)CNC1=O,2.4463,67.6,-0.2503,0.0225,0.2727,0.147317,34.358,-476.267299,-476.258264,-476.25732,-476.300505,9
93266,CC1(O)C(O)COC1=N,1.3475,68.46,-0.2675,0.0166,0.2841,0.14687,34.13,-476.240101,-476.231121,-476.230177,-476.273291,9
93267,CC1(O)C(O)COC1=O,2.6814,63.53,-0.2697,-0.0002,0.2695,0.134734,33.167,-496.140572,-496.131714,-496.130769,-496.173718,9
93268,CC1CCC(=O)C1(C)C,2.6754,84.69,-0.2318,-0.012,0.2198,0.204625,37.867,-388.341925,-388.332081,-388.331136,-388.375981,9
93269,CC1CCC(=O)C1(C)O,2.5304,77.75,-0.2449,-0.0257,0.2192,0.181136,36.481,-424.270874,-424.261385,-424.260441,-424.304609,9
93270,CC1CNC(=O)C1(C)C,3.6046,81.57,-0.2341,0.0385,0.2726,0.194242,37.048,-404.412861,-404.403168,-404.402224,-404.446632,9
93271,CC1CNC(=O)C1(C)O,3.5833,74.65,-0.2463,0.0279,0.2742,0.170831,35.611,-440.342344,-440.333062,-440.332118,-440.37571,9
93272,CC1COC(=N)C1(C)C,2.9492,82.47,-0.2534,0.0339,0.2873,0.19407,36.634,-404.386435,-404.376897,-404.375952,-404.420063,9
93273,CC1COC(=N)C1(C)O,2.4754,75.55,-0.2663,0.0221,0.2884,0.170458,35.349,-440.316082,-440.306875,-440.305931,-440.349396,9
93274,CC1COC(=O)C1(C)C,4.2599,77.35,-0.2586,0.0175,0.276,0.181877,35.719,-424.288926,-424.279484,-424.27854,-424.322535,9
93275,CC1COC(=O)C1(C)O,3.4169,70.5,-0.2669,0.0054,0.2723,0.158317,34.387,-460.216757,-460.207668,-460.206723,-460.250034,9
93276,CC1NCC(=O)C1(C)O,2.2884,74.89,-0.2371,-0.0283,0.2088,0.169738,35.827,-440.309414,-440.300074,-440.299129,-440.342878,9
93277,CC1OCC(=O)C1(C)C,1.9409,78.12,-0.237,-0.0216,0.2154,0.180557,36.31,-424.262644,-424.25303,-424.252085,-424.296467,9
93278,CC1OCC(=O)C1(C)O,1.0809,71.34,-0.2499,-0.0358,0.2141,0.15695,34.99,-460.189316,-460.180054,-460.17911,-460.222792,9
93279,CC1(C(=O)CCN1C)C,2.5585,82.09,-0.2141,-0.0155,0.1987,0.192648,37.073,-404.377416,-404.36766,-404.366716,-404.411386,9
93280,CC1CCC(=O)C11CC1,2.9105,82.73,-0.2347,-0.0115,0.2231,0.183064,33.738,-387.125103,-387.116501,-387.115557,-387.158155,9
93281,CC1CCC(=O)C11CN1,4.2773,79.19,-0.2294,-0.0193,0.2101,0.171677,32.888,-403.159483,-403.151001,-403.150057,-403.192505,9
93282,CC1CCC(=O)C11CO1,3.4029,74.97,-0.2388,-0.0355,0.2033,0.158728,32.279,-423.039461,-423.030972,-423.030028,-423.072656,9
93283,CC1CNC(=O)C11CC1,3.7135,79.31,-0.2378,0.0333,0.2711,0.172684,32.904,-403.193292,-403.184827,-403.183883,-403.226173,9
93284,CC1CNC(=O)C11CN1,4.8768,75.63,-0.2332,0.0244,0.2576,0.161206,32.096,-419.227297,-419.218912,-419.217968,-419.260193,9
93285,CC1CNC(=O)C11CO1,4.2182,71.96,-0.2397,0.0108,0.2505,0.148384,31.389,-439.110178,-439.101857,-439.100912,-439.143156,9
93286,CC1COC(=N)C11CC1,2.9923,79.95,-0.2494,0.0293,0.2787,0.172189,32.636,-403.166249,-403.15784,-403.156896,-403.199132,9
93287,CC1COC(=N)C11CN1,4.1329,76.44,-0.2505,0.0184,0.2689,0.160765,31.808,-419.200783,-419.192489,-419.191545,-419.233603,9
93288,CC1COC(=N)C11CO1,3.2905,72.76,-0.2587,0.0042,0.2629,0.147893,31.162,-439.083752,-439.075492,-439.074547,-439.116677,9
93289,CC1COC(=O)C11CC1,4.3459,74.98,-0.2627,0.0142,0.2769,0.160136,31.623,-423.069162,-423.060896,-423.059952,-423.101987,9
93290,CC1COC(=O)C11CN1,5.4712,71.42,-0.254,0.0026,0.2565,0.148652,30.836,-439.102817,-439.094651,-439.093707,-439.135635,9
93291,CC1COC(=O)C11CO1,4.4975,67.78,-0.2615,-0.012,0.2495,0.135786,30.17,-458.984515,-458.976393,-458.975449,-459.017439,9
93292,CC1NCC(=O)C11CN1,3.3067,75.12,-0.2214,-0.0266,0.1948,0.160268,32.35,-419.194465,-419.185984,-419.18504,-419.227597,9
93293,CC1NCC(=O)C11CO1,2.3067,71.36,-0.2238,-0.0405,0.1833,0.147495,31.649,-439.075765,-439.067363,-439.066419,-439.108902,9
93294,CC1OCC(=O)C11CC1,2.2247,75.72,-0.2419,-0.0225,0.2194,0.158769,32.286,-423.041911,-423.033413,-423.032469,-423.075118,9
93295,CC1OCC(=O)C11CN1,3.348,72.05,-0.2392,-0.0333,0.2059,0.147207,31.532,-439.074916,-439.066501,-439.065557,-439.108134,9
93296,CC1OCC(=O)C11CO1,2.8221,68.28,-0.2446,-0.0477,0.1969,0.134322,30.865,-458.955365,-458.947002,-458.946058,-458.988659,9
93297,CN1CCC(=O)C12CC2,2.3556,79.3,-0.2104,-0.015,0.1954,0.171097,33.036,-403.153287,-403.144748,-403.143804,-403.186247,9
93298,OC1CCC(=O)C11CC1,3.4869,76.2,-0.2372,-0.0137,0.2236,0.159415,32.614,-423.050077,-423.041629,-423.040684,-423.08306,9
93299,OC1CCC(=O)C11CN1,4.8441,72.61,-0.2319,-0.0213,0.2106,0.148056,31.754,-439.084585,-439.076259,-439.075315,-439.117537,9
93300,OC1CCC(=O)C11CO1,4.1715,68.73,-0.2403,-0.0349,0.2054,0.135067,31.149,-458.964573,-458.956283,-458.955339,-458.997554,9
93301,OC1CNC(=O)C11CC1,4.2745,72.83,-0.2407,0.0298,0.2705,0.148821,31.88,-439.116967,-439.108604,-439.10766,-439.149917,9
93302,OC1CNC(=O)C11CN1,3.5956,68.81,-0.2395,0.0121,0.2515,0.137438,30.947,-455.15171,-455.14348,-455.142536,-455.184793,9
93303,OC1CNC(=O)C11CO1,5.09,65.58,-0.2429,0.0093,0.2521,0.12457,30.382,-475.032946,-475.02473,-475.023786,-475.065898,9
93304,OC1COC(=N)C11CC1,3.8945,73.49,-0.2496,0.0274,0.2769,0.148471,31.405,-439.089409,-439.081231,-439.080287,-439.122209,9
93305,OC1COC(=N)C11CN1,2.6826,69.61,-0.253,0.0053,0.2584,0.137014,30.688,-455.124497,-455.116354,-455.11541,-455.157443,9
93306,OC1COC(=N)C11CO1,3.899,66.26,-0.2618,-0.0002,0.2617,0.124112,29.955,-475.004693,-474.996659,-474.995715,-475.037549,9
93307,OC1COC(=O)C11CC1,4.992,68.56,-0.265,0.0122,0.2772,0.136405,30.389,-458.992457,-458.984411,-458.983467,-459.02527,9
93308,OC1COC(=O)C11CN1,3.9513,64.66,-0.2574,-0.0093,0.2481,0.124919,29.69,-475.026207,-475.018199,-475.017255,-475.059228,9
93309,OC1COC(=O)C11CO1,4.9373,61.4,-0.2626,-0.012,0.2506,0.111999,29.163,-494.906754,-494.898721,-494.897777,-494.939672,9
93310,CC1CCC(=O)C1C#C,2.8013,81.07,-0.2363,-0.0239,0.2124,0.157889,34.24,-385.8952,-385.886112,-385.885168,-385.929114,9
93311,CC1CCC(=O)C1C#N,4.8268,75.9,-0.2608,-0.0437,0.2171,0.147663,32.114,-402.002167,-401.993469,-401.992525,-402.03588,9
93312,CC1CNC(=O)C1C#C,3.8632,77.74,-0.2381,0.0201,0.2581,0.147597,33.388,-401.964867,-401.955961,-401.955017,-401.998435,9
93313,CC1CNC(=O)C1C#N,5.6536,72.66,-0.2613,0.0004,0.2617,0.137404,31.254,-418.071987,-418.063468,-418.062524,-418.105367,9
93314,CC1COC(=N)C1C#C,3.1122,78.61,-0.2577,0.0158,0.2735,0.14739,32.96,-401.937826,-401.929058,-401.928114,-401.971224,9
93315,CC1COC(=N)C1C#N,4.7863,73.55,-0.2777,-0.0038,0.2739,0.137016,30.926,-418.044546,-418.036108,-418.035164,-418.077856,9
93316,CC1COC(=O)C1C#C,4.2904,73.53,-0.259,0.0004,0.2594,0.135241,31.997,-421.839834,-421.831201,-421.830257,-421.873208,9
93317,CC1COC(=O)C1C#N,5.3344,68.56,-0.2865,-0.0201,0.2664,0.124882,29.962,-437.945195,-437.936903,-437.935959,-437.978465,9
93318,CC1NCC(=O)C1C#N,5.4725,73.21,-0.2525,-0.046,0.2065,0.136189,31.421,-418.039543,-418.030998,-418.030054,-418.073019,9
93319,CC1OCC(=O)C1C#C,1.8039,73.95,-0.2439,-0.0305,0.2134,0.133811,32.633,-421.812555,-421.803789,-421.802845,-421.846099,9
93320,CC1OCC(=O)C1C#N,4.2203,69.62,-0.2667,-0.0545,0.2122,0.123454,30.558,-437.919107,-437.910656,-437.909712,-437.95261,9
93321,CN1CCC(=O)C1C#C,2.8177,78.12,-0.2294,-0.0259,0.2035,0.14623,33.244,-401.927397,-401.918443,-401.917499,-401.961149,9
93322,CN1CCC(=O)C1C#N,4.4094,73.08,-0.2483,-0.0457,0.2027,0.13586,31.279,-418.033724,-418.025093,-418.024149,-418.067334,9
93323,[NH3+]C1C[N-]C(=O)C1C#N,1.8867,75.42,-0.2689,-0.0577,0.2112,0.120444,37.319,-434.100822,-434.089193,-434.088249,-434.139852,9
93324,NC1COC(=N)C1C#N,4.5185,69.83,-0.2643,0.0019,0.2663,0.126231,30.336,-434.088691,-434.080477,-434.079533,-434.121764,9
93325,OC1CCC(=O)C1C#C,3.4907,74.11,-0.239,-0.0277,0.2113,0.134235,33.07,-421.815975,-421.807105,-421.80616,-421.849692,9
93326,OC1CCC(=O)C1C#N,4.8806,69.06,-0.2632,-0.0395,0.2237,0.124171,30.621,-437.928811,-437.92051,-437.919566,-437.962203,9
93327,OC1CNC(=O)C1C#C,3.0936,71.1,-0.2444,0.0252,0.2696,0.124179,31.77,-437.891175,-437.882718,-437.881774,-437.924318,9
93328,OC1CNC(=O)C1C#N,5.8202,65.93,-0.2654,0.0072,0.2726,0.113796,29.811,-453.996561,-453.988425,-453.987481,-454.029568,9
93329,OC1COC(=N)C1C#C,3.6119,71.72,-0.2586,0.0137,0.2723,0.123564,31.883,-437.856622,-437.84802,-437.847076,-437.889925,9
93330,OC1COC(=N)C1C#N,4.7982,66.6,-0.28,0.003,0.283,0.113451,29.415,-453.96851,-453.960491,-453.959546,-454.001413,9
93331,OC1COC(=O)C1C#C,5.212,67.04,-0.26,0.0087,0.2688,0.111256,30.783,-457.760159,-457.751792,-457.750848,-457.793281,9
93332,CC1CCC(=N)N1C=O,5.1811,77.6,-0.246,-0.0211,0.2249,0.160699,32.137,-419.263978,-419.255407,-419.254463,-419.297239,9
93333,CC1CCC(=O)C1C=O,4.5539,76.36,-0.2466,-0.0463,0.2004,0.157897,33.071,-423.070654,-423.061587,-423.060643,-423.105224,9
93334,CC1CCC(=O)N1C=N,5.4234,78.9,-0.2339,-0.0127,0.2211,0.160233,32.498,-419.257666,-419.248852,-419.247908,-419.291476,9
93335,CC1CCC(=O)N1C=O,6.1324,73.65,-0.2449,-0.0299,0.2151,0.147806,31.572,-439.157667,-439.14905,-439.148106,-439.191181,9
93336,CC1CNC(=N)N1C=O,6.4345,75.62,-0.2361,-0.0003,0.2358,0.148988,31.883,-435.307585,-435.298981,-435.298037,-435.340992,9
93337,CC1CNC(=O)C1C=O,4.1811,72.01,-0.2441,-0.0267,0.2174,0.147791,31.993,-439.143649,-439.134955,-439.134011,-439.17719,9
93338,CC1CNC(=O)N1C=N,5.8823,75.75,-0.2372,0.0059,0.2431,0.149281,31.864,-435.316668,-435.307965,-435.307021,-435.350314,9
93339,CC1CNC(=O)N1C=O,6.8833,70.72,-0.2461,-0.0093,0.2368,0.136946,30.937,-455.216641,-455.208065,-455.207121,-455.250326,9
93340,CC1COC(=N)C1C=O,3.0727,72.76,-0.2544,-0.0289,0.2255,0.147438,31.678,-439.117415,-439.108787,-439.107843,-439.150972,9
93341,CC1COC(=N)N1C=N,2.0534,76.45,-0.233,0.0052,0.2382,0.149417,31.534,-435.301918,-435.293382,-435.292437,-435.33527,9
93342,CC1COC(=N)N1C=O,6.0487,71.64,-0.2528,-0.0097,0.243,0.13637,30.696,-455.187112,-455.178641,-455.177697,-455.220621,9
93343,CC1COC(=O)C1C=O,3.4854,67.9,-0.2626,-0.0382,0.2244,0.135281,30.691,-459.018824,-459.010371,-459.009427,-459.052234,9
93344,CC1COC(=O)N1C=N,6.5303,71.5,-0.2535,-0.0058,0.2477,0.136709,30.623,-455.193462,-455.184926,-455.183982,-455.227153,9
93345,CC1COC(=O)N1C=O,6.8158,66.52,-0.2661,-0.0233,0.2428,0.124334,29.652,-475.093566,-475.085226,-475.084282,-475.127012,9
93346,CC1[NH2+]CC(=O)[C-]1C=O,11.945,81.75,-0.182,-0.0058,0.1762,0.148112,32.132,-439.070556,-439.061876,-439.060932,-439.104019,9
93347,CC1OCC(=O)C1C=O,1.4532,68.44,-0.255,-0.0406,0.2145,0.133873,31.385,-458.990804,-458.982135,-458.981191,-459.024555,9
93348,OC1CCC(=O)C1C=O,5.4625,68.93,-0.2451,-0.0313,0.2138,0.134396,31.712,-458.997614,-458.988831,-458.987887,-459.032049,9
93349,OC1CNC(=O)C1C=O,3.4441,65.31,-0.2542,-0.0418,0.2125,0.124861,29.999,-475.073538,-475.065418,-475.064474,-475.106556,9
93350,OC1COC(=N)C1C=O,2.8332,66.0,-0.2703,-0.0433,0.227,0.124564,29.616,-475.046662,-475.03865,-475.037706,-475.07963,9
93351,OC1COC(=O)C1C=O,3.601,61.22,-0.277,-0.0529,0.2241,0.112335,28.691,-494.947614,-494.939747,-494.938803,-494.980468,9
93352,CC1CCC(=O)C2CC12,3.4033,82.01,-0.2306,-0.0049,0.2257,0.184306,32.877,-387.118982,-387.110695,-387.10975,-387.151688,9
93353,CC1CCC(=O)C2CN12,3.1005,79.08,-0.2286,-0.0165,0.212,0.172194,32.125,-403.151531,-403.143382,-403.142438,-403.184077,9
93354,CC1CCC(=O)C2NC12,3.2486,79.05,-0.2326,-0.0167,0.216,0.172501,32.256,-403.164195,-403.155915,-403.15497,-403.19712,9
93355,CC1CCC(=O)C2OC12,3.3549,75.47,-0.2441,-0.0308,0.2133,0.15969,31.482,-423.046156,-423.037952,-423.037008,-423.079112,9
93356,CC1CCC(=O)N2CC12,4.0572,78.89,-0.2386,0.0054,0.244,0.172681,31.86,-403.168611,-403.160441,-403.159497,-403.201229,9
93357,CC1CNC(=O)C2CC12,4.0916,79.16,-0.2332,0.0324,0.2656,0.173458,32.327,-403.191202,-403.182977,-403.182033,-403.223784,9
93358,CC1CNC(=O)C2CN12,3.4224,75.39,-0.2283,0.0153,0.2437,0.161668,31.246,-419.217174,-419.209192,-419.208248,-419.249698,9
93359,CC1CNC(=O)C2NC12,3.8895,75.8,-0.2326,0.0232,0.2558,0.162141,31.48,-419.23288,-419.224807,-419.223862,-419.265331,9
93360,CC1CNC(=O)C2OC12,4.1651,72.12,-0.245,0.0076,0.2526,0.149267,30.755,-439.114671,-439.106665,-439.10572,-439.147136,9
93361,CC1CNC(=O)N2CC12,4.67,74.79,-0.2396,0.0449,0.2846,0.161948,31.225,-419.229462,-419.22147,-419.220526,-419.261815,9
93362,CC1COC(=N)C2CC12,3.2502,80.22,-0.2518,0.021,0.2727,0.173087,31.896,-403.156886,-403.148758,-403.147814,-403.189745,9
93363,CC1COC(=N)C2CN12,2.7148,76.97,-0.234,0.0119,0.2459,0.161029,31.089,-419.189663,-419.181688,-419.180744,-419.222532,9
93364,CC1COC(=N)C2NC12,3.4598,76.92,-0.2515,0.0122,0.2637,0.161613,31.099,-419.197822,-419.189808,-419.188864,-419.23048,9
93365,CC1COC(=N)C2OC12,3.7131,73.3,-0.2665,-0.0022,0.2644,0.148835,30.331,-439.08072,-439.07279,-439.071846,-439.113322,9
93366,CC1COC(=O)C2CC12,4.5463,74.71,-0.2563,0.007,0.2633,0.160926,30.96,-423.0577,-423.04974,-423.048796,-423.090342,9
93367,CC1COC(=O)C2CN12,3.5371,71.5,-0.2406,-0.0018,0.2388,0.148887,30.153,-439.090642,-439.082842,-439.081898,-439.123097,9
93368,CC1COC(=O)C2NC12,4.9763,71.41,-0.2515,-0.0023,0.2492,0.149353,30.232,-439.097205,-439.08931,-439.088366,-439.129774,9
93369,CC1COC(=O)C2OC12,4.7854,67.83,-0.2677,-0.0174,0.2503,0.136553,29.484,-458.978625,-458.970797,-458.969853,-459.011188,9
93370,CC1COC(=O)N2CC12,5.5289,71.9,-0.2568,0.011,0.2679,0.14885,30.216,-439.099147,-439.091199,-439.090255,-439.131788,9
93371,CC1NCC(=O)C2CC12,3.082,78.73,-0.2114,-0.0098,0.2016,0.172987,32.351,-403.155902,-403.147704,-403.14676,-403.188529,9
93372,CC1NCC(=O)C2NC12,3.4999,76.38,-0.2182,-0.0192,0.1989,0.160712,31.752,-419.198261,-419.190069,-419.189125,-419.230996,9
93373,CC1NCC(=O)C2OC12,3.7622,72.67,-0.2293,-0.0328,0.1965,0.147932,30.958,-439.080196,-439.07209,-439.071146,-439.112941,9
93374,CC1NCC(=O)N2CC12,4.4432,76.22,-0.2288,0.0026,0.2314,0.161059,31.294,-419.205941,-419.197874,-419.19693,-419.238465,9
93375,CC1OCC(=O)C2CC12,3.0358,76.07,-0.2312,-0.0149,0.2162,0.159732,31.57,-423.044184,-423.036072,-423.035128,-423.07676,9
93376,CC1OCC(=O)C2NC12,3.4177,72.69,-0.2331,-0.0257,0.2074,0.147996,30.852,-439.079539,-439.071461,-439.070517,-439.112272,9
93377,CC1OCC(=O)C2OC12,3.1063,69.04,-0.2444,-0.0399,0.2045,0.135198,30.066,-458.960592,-458.952599,-458.951655,-458.993316,9
93378,CC1OCC(=O)N2CC12,3.8352,72.7,-0.2381,-0.0086,0.2295,0.148266,30.458,-439.085149,-439.077175,-439.076231,-439.117728,9
93379,CN1CCC(=O)C2CC12,3.2617,80.59,-0.2118,-0.012,0.1998,0.171887,32.257,-403.151925,-403.143582,-403.142638,-403.185021,9
93380,OC1CCC(=O)C2CC12,3.4693,75.23,-0.2319,-0.0069,0.225,0.160784,31.507,-423.045879,-423.037917,-423.036973,-423.078316,9
93381,OC1CCC(=O)C2NC12,2.4109,71.28,-0.2423,-0.0227,0.2196,0.149783,30.307,-439.089925,-439.082238,-439.081294,-439.122232,9
93382,OC1CCC(=O)C2OC12,1.7157,67.97,-0.2509,-0.0377,0.2132,0.136311,30.179,-458.969809,-458.961926,-458.960982,-459.002479,9
93383,OC1CCC(=O)N2CC12,4.18,71.92,-0.2427,0.0016,0.2443,0.149039,30.666,-439.090649,-439.0827,-439.081755,-439.123178,9
93384,OC1CNC(=O)C2CC12,3.724,72.09,-0.2376,0.0277,0.2653,0.14996,31.097,-439.113682,-439.105716,-439.104771,-439.146053,9
93385,OC1CNC(=O)C2NC12,3.4492,68.65,-0.2366,0.0189,0.2555,0.138559,30.276,-455.154334,-455.146529,-455.145584,-455.186524,9
93386,OC1CNC(=O)C2OC12,4.275,64.96,-0.2497,0.0025,0.2523,0.12563,29.574,-475.035378,-475.027631,-475.026687,-475.067585,9
93387,OC1CNC(=O)N2CC12,3.7575,68.16,-0.2482,0.0347,0.2829,0.138429,29.785,-455.1554,-455.147768,-455.146824,-455.187461,9
93388,OC1COC(=N)C2CC12,1.9701,72.98,-0.2588,0.0118,0.2706,0.149596,30.482,-439.081937,-439.074175,-439.073231,-439.114528,9
93389,OC1COC(=N)C2NC12,2.7497,69.62,-0.256,0.0033,0.2593,0.138559,29.304,-455.126373,-455.118892,-455.117948,-455.158478,9
93390,OC1COC(=N)C2OC12,2.6363,66.04,-0.2673,-0.012,0.2553,0.12562,28.733,-475.006388,-474.998922,-474.997978,-475.038509,9
93391,OC1COC(=N)N2CC12,3.2995,69.38,-0.2377,0.0327,0.2704,0.137634,29.689,-455.122326,-455.114693,-455.113749,-455.15439,9
93392,OC1COC(=O)C2CC12,3.3447,67.65,-0.2653,-0.0034,0.2619,0.137402,29.561,-458.982648,-458.975051,-458.974106,-459.014945,9
93393,OC1COC(=O)C2NC12,4.4789,64.28,-0.264,-0.0114,0.2525,0.126204,28.49,-475.025016,-475.017614,-475.01667,-475.057154,9
93394,OC1COC(=O)C2OC12,3.8008,60.74,-0.2779,-0.0279,0.25,0.113258,27.934,-494.903527,-494.89613,-494.895186,-494.935697,9
93395,OC1COC(=O)N2CC12,5.043,64.91,-0.2596,0.0073,0.2669,0.125184,29.069,-475.019683,-475.011942,-475.010998,-475.052204,9
93396,CC1=CC(=N)OCC1O,2.2808,78.76,-0.2467,-0.0362,0.2106,0.148263,32.396,-439.110488,-439.101898,-439.100954,-439.143609,9
93397,CC1=CC(=O)CCC1O,4.0809,80.24,-0.2345,-0.0461,0.1884,0.159093,33.524,-423.069809,-423.060978,-423.060034,-423.10322,9
93398,CC1=CC(=O)NCC1O,2.9897,76.0,-0.2444,-0.0369,0.2075,0.148801,32.553,-439.136773,-439.128161,-439.127217,-439.169859,9
93399,CC1=CC(=O)OCC1O,3.9603,72.32,-0.2668,-0.0505,0.2163,0.135956,31.52,-459.009891,-459.001408,-459.000464,-459.042995,9
93400,CC1CCC(=O)C=C1C,4.1385,87.57,-0.23,-0.0411,0.1888,0.182864,34.569,-387.145543,-387.13656,-387.135616,-387.179053,9
93401,CC1CCC(=O)C=C1N,5.6808,85.63,-0.213,-0.0173,0.1958,0.172366,34.374,-403.204296,-403.195515,-403.194571,-403.237504,9
93402,CC1CNC(=O)C=C1C,4.5541,83.39,-0.2343,-0.0255,0.2088,0.172126,33.953,-403.210113,-403.201248,-403.200304,-403.243385,9
93403,CC1CNC(=O)C=C1N,5.753,81.12,-0.2139,-0.0051,0.2088,0.161622,33.663,-419.266297,-419.257684,-419.25674,-419.29918,9
93404,CC1COC(=N)C=C1N,5.2645,83.95,-0.2056,-0.0043,0.2013,0.16115,33.486,-419.239857,-419.231276,-419.230332,-419.272783,9
93405,CC1COC(=O)C=C1C,5.4617,79.63,-0.257,-0.0391,0.2179,0.159423,32.841,-423.084968,-423.076255,-423.075311,-423.118227,9
93406,CC1COC(=O)C=C1N,7.0203,77.39,-0.2238,-0.0158,0.208,0.148856,32.675,-439.142623,-439.134127,-439.133183,-439.175519,9
93407,CC1NCC(=O)C=C1C,4.3839,84.64,-0.2227,-0.0425,0.1802,0.171259,34.008,-403.182123,-403.173225,-403.172281,-403.21553,9
93408,CC1NCC(=O)C=C1N,5.7622,82.49,-0.2118,-0.019,0.1928,0.160825,33.765,-419.239941,-419.231271,-419.230327,-419.27302,9
93409,CC1OCC(=O)C=C1C,4.0042,80.96,-0.2299,-0.0499,0.1799,0.15837,33.274,-423.062188,-423.053336,-423.052392,-423.095668,9
93410,CC1OCC(=O)C=C1N,5.62,78.89,-0.2165,-0.0252,0.1913,0.147927,33.078,-439.120385,-439.111769,-439.110825,-439.153482,9
93411,CC1=CC(=O)CCN1C,5.672,86.81,-0.205,-0.0223,0.1827,0.171592,33.768,-403.192877,-403.183889,-403.182945,-403.226451,9
93412,NC1=CC(=N)OCC1O,4.9395,76.99,-0.2061,-0.0083,0.1978,0.137654,32.207,-455.165561,-455.157255,-455.156311,-455.198207,9
93413,NC1=CC(=O)CCC1O,5.3662,78.69,-0.2142,-0.0189,0.1953,0.148957,33.011,-439.13251,-439.124039,-439.123095,-439.165364,9
93414,NC1=CC(=O)NCC1O,3.8604,73.81,-0.2235,-0.0176,0.2058,0.138407,32.113,-455.193349,-455.185047,-455.184103,-455.226033,9
93415,NC1=CC(=O)OCC1O,6.4458,70.52,-0.2246,-0.0199,0.2047,0.125411,31.309,-475.068337,-475.060156,-475.059211,-475.100918,9
93416,CC1CC=CC(=O)CN1,3.6627,83.13,-0.2137,-0.0506,0.1631,0.17199,33.379,-403.169981,-403.161214,-403.16027,-403.203859,9
93417,CC1CC=CC(=O)CO1,3.5609,79.86,-0.2356,-0.0533,0.1823,0.159293,32.295,-423.051578,-423.04303,-423.042086,-423.085026,9
93418,CC1CCC(=O)C=CC1,3.7471,86.59,-0.2363,-0.0464,0.19,0.183606,33.659,-387.13007,-387.121261,-387.120317,-387.163954,9
93419,CC1CCC(=O)C=CN1,2.872,81.84,-0.237,-0.0522,0.1847,0.172232,33.163,-403.167179,-403.158583,-403.157639,-403.200469,9
93420,CC1CNC(=O)C=CC1,4.445,82.9,-0.2366,-0.0239,0.2128,0.172902,33.156,-403.197847,-403.189163,-403.188219,-403.231287,9
93421,CC1CNC(=O)C=CN1,5.9143,80.22,-0.2057,-0.0019,0.2038,0.161858,32.94,-419.25346,-419.244796,-419.243852,-419.286847,9
93422,CC1COC(=N)C=CN1,5.3015,82.91,-0.1977,-0.0031,0.1946,0.161463,32.572,-419.225318,-419.21682,-419.215876,-419.258489,9
93423,CC1COC(=O)C=CC1,5.1167,79.07,-0.2587,-0.038,0.2207,0.160248,31.859,-423.07095,-423.062547,-423.061602,-423.104095,9
93424,CC1COC(=O)C=CN1,6.88,77.56,-0.2166,-0.0154,0.2012,0.149025,31.811,-439.129073,-439.120614,-439.11967,-439.162263,9
93425,CN1CCC(=O)C=CC1,3.9773,84.48,-0.222,-0.0472,0.1748,0.171813,32.646,-403.161358,-403.152719,-403.151775,-403.195057,9
93426,OC1CCC(=O)C=CC1,3.7662,79.26,-0.2403,-0.0512,0.1891,0.160153,32.417,-423.054806,-423.04629,-423.045346,-423.088351,9
93427,OC1CNC(=O)C=CC1,3.5262,75.58,-0.2403,-0.0276,0.2127,0.149401,31.922,-439.12209,-439.1137,-439.112756,-439.155253,9
93428,OC1COC(=N)C=CC1,2.7751,78.19,-0.2425,-0.0297,0.2128,0.149066,31.477,-439.094437,-439.086207,-439.085263,-439.127401,9
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93538,CC1CCC(=O)OC=N1,3.0649,74.78,-0.2589,-0.0219,0.237,0.148115,31.215,-439.129246,-439.120865,-439.119921,-439.162686,9
93539,CC1CNC(=O)CC=C1,3.8303,81.65,-0.2324,0.0111,0.2435,0.172691,33.307,-403.196564,-403.187895,-403.186951,-403.229965,9
93540,CC1CNC(=O)NC=C1,2.9838,79.26,-0.2133,0.0173,0.2306,0.162493,32.286,-419.263885,-419.255497,-419.254553,-419.296858,9
93541,CC1CNC(=O)NC=N1,1.8389,75.7,-0.2412,-0.0011,0.24,0.150432,31.526,-435.323118,-435.314748,-435.313804,-435.356377,9
93542,CC1CNC(=O)OC=N1,3.8891,71.29,-0.2543,-0.0038,0.2506,0.137074,30.777,-455.191257,-455.182922,-455.181978,-455.224737,9
93543,CC1COC(=N)CC=C1,2.9917,82.51,-0.2477,0.0051,0.2528,0.171916,33.112,-403.160879,-403.152156,-403.151212,-403.194562,9
93544,CC1COC(=N)NC=N1,2.541,78.04,-0.2376,-0.0039,0.2337,0.14962,31.451,-435.282936,-435.274624,-435.27368,-435.316117,9
93545,CC1COC(=O)CC=C1,4.1885,77.31,-0.2501,0.0034,0.2535,0.16032,31.815,-423.06972,-423.061398,-423.060454,-423.102707,9
93546,CC1COC(=O)NC=C1,4.1471,76.07,-0.2241,0.004,0.2281,0.149572,31.218,-439.136478,-439.12824,-439.127295,-439.16947,9
93547,CC1COC(=O)NC=N1,2.5657,72.07,-0.2567,-0.0128,0.2439,0.137837,30.155,-455.19499,-455.186909,-455.185965,-455.227972,9
93548,CC1COC(=O)OC=N1,3.7914,67.54,-0.2715,-0.0158,0.2556,0.124396,29.442,-475.062005,-475.05395,-475.053006,-475.0952,9
93549,CC1NCC(=O)CC=C1,3.3511,81.34,-0.2203,-0.0135,0.2068,0.171592,33.375,-403.159309,-403.150514,-403.14957,-403.19326,9
93550,CC1OCC(=O)CC=C1,3.128,77.95,-0.2276,-0.0214,0.2062,0.158626,32.631,-423.040099,-423.031326,-423.030382,-423.074681,9
93551,CC1OCC(=O)NC=C1,3.3821,77.19,-0.2233,-0.0116,0.2117,0.148786,31.575,-439.120978,-439.112645,-439.1117,-439.154165,9
93552,OC1CCC(=O)CC=C1,3.0386,77.08,-0.2311,-0.0167,0.2143,0.159649,32.69,-423.049645,-423.041118,-423.040174,-423.082914,9
93553,OC1CCC(=O)NC=C1,2.1198,76.3,-0.2261,-0.0144,0.2117,0.149748,31.703,-439.128195,-439.119926,-439.118982,-439.161206,9
93554,OC1CNC(=O)CC=C1,2.5443,73.9,-0.2426,-0.0024,0.2402,0.149494,31.805,-439.122169,-439.113887,-439.112943,-439.155117,9
93555,OC1CNC(=O)NC=C1,2.2202,72.35,-0.2221,0.0024,0.2245,0.138999,31.122,-455.189079,-455.180971,-455.180027,-455.221772,9
93556,OC1COC(=N)CC=C1,3.548,74.85,-0.2544,-0.0114,0.243,0.148669,31.683,-439.081934,-439.073547,-439.072603,-439.115089,9
93557,OC1COC(=O)CC=C1,4.0715,70.23,-0.2564,-0.0073,0.2491,0.13633,30.931,-458.990886,-458.982586,-458.981641,-459.024057,9
93558,OC1COC(=O)NC=C1,3.479,68.19,-0.2365,-0.0061,0.2304,0.126288,29.715,-475.061395,-475.053548,-475.052603,-475.093959,9
93559,CC(=O)C1=CC(O)CC1,3.0402,79.73,-0.2453,-0.0546,0.1907,0.158211,33.871,-423.060668,-423.051411,-423.050467,-423.095335,9
93560,CC1CCC(=C1)C(C)=O,2.9986,87.58,-0.2379,-0.0442,0.1937,0.181688,35.123,-387.137451,-387.127923,-387.126979,-387.172189,9
93561,CC1CCC(=C1)C(N)=O,3.5627,83.64,-0.2403,-0.0219,0.2184,0.171395,34.839,-403.208765,-403.199382,-403.198438,-403.243211,9
93562,CC1CNC(=N1)C(C)=O,1.7738,79.13,-0.2253,-0.0551,0.1702,0.158959,33.656,-419.251624,-419.242287,-419.241343,-419.286338,9
93563,CC1CNC(=N1)C(N)=O,1.7979,74.92,-0.2224,-0.0268,0.1956,0.149111,33.053,-435.326563,-435.317638,-435.316693,-435.360377,9
93564,CC1COC(=N1)C(C)=O,3.0402,75.1,-0.2565,-0.0597,0.1968,0.146323,32.557,-439.125509,-439.116203,-439.115259,-439.16091,9
93565,CC1COC(=N1)C(N)=O,3.5193,70.97,-0.2546,-0.034,0.2206,0.136306,32.058,-455.199224,-455.190236,-455.189292,-455.23398,9
93566,CC1[NH2+]CC(=C1)C([O-])=O,15.1152,77.34,-0.1694,-0.0183,0.151,0.148603,31.969,-439.064442,-439.055625,-439.054681,-439.098832,9
93567,CC1OCC(=C1)C(C)=O,1.327,80.71,-0.2431,-0.0552,0.1879,0.157185,33.719,-423.057381,-423.04794,-423.046996,-423.092405,9
93568,CC1OCC(=C1)C(N)=O,2.1713,76.74,-0.2418,-0.033,0.2088,0.146937,33.413,-439.128286,-439.119019,-439.118075,-439.162977,9
93569,CC(=O)C1=CN(CC1)C,4.6008,89.69,-0.1916,-0.0203,0.1713,0.170333,34.357,-403.185119,-403.175498,-403.174554,-403.219949,9
93570,CN1CCC(=C1)C(=O)N,4.2154,84.77,-0.1901,-0.0039,0.1862,0.160253,33.846,-419.253267,-419.244028,-419.243083,-419.287406,9
93571,C[NH+]1CCC(=C1)C([O-])=O,15.1179,75.41,-0.1709,-0.0173,0.1536,0.148619,31.66,-439.056616,-439.047841,-439.046897,-439.091371,9
93572,NC(=O)C1=CC(O)CC1,3.9575,75.91,-0.2473,-0.0332,0.2141,0.148006,33.533,-439.132234,-439.123159,-439.122215,-439.166539,9
93573,[NH3+]C1CCC(=C1)C([O-])=O,4.5435,75.5,-0.2489,-0.0446,0.2043,0.148715,32.513,-439.128643,-439.119921,-439.118977,-439.162657,9
93574,CC1CCC(=C1)C1CC1,0.3686,94.69,-0.2133,0.032,0.2453,0.206878,35.076,-351.166533,-351.157481,-351.156537,-351.200511,9
93575,CC1CCC(=C1)C1CN1,1.7451,91.18,-0.22,0.0183,0.2384,0.195882,34.003,-367.20654,-367.197682,-367.196738,-367.240329,9
93576,CC1CCC(=C1)C1CO1,1.7926,87.2,-0.2314,0.0119,0.2433,0.182913,33.316,-387.088896,-387.080087,-387.079143,-387.122723,9
93577,CC1CNC(=N1)C1CO1,2.1612,77.87,-0.2108,0.0204,0.2311,0.159922,32.14,-419.200312,-419.191559,-419.190615,-419.234266,9
93578,CC1COC(=N1)C1CC1,0.8146,81.6,-0.2324,0.0269,0.2592,0.171923,32.244,-403.164888,-403.156137,-403.155192,-403.199463,9
93579,CC1COC(=N1)C1CN1,2.5539,78.86,-0.242,0.0139,0.2558,0.160868,31.248,-419.203996,-419.195456,-419.194511,-419.238077,9
93580,CC1COC(=N1)C1CO1,2.0751,74.9,-0.2474,0.0044,0.2518,0.147803,30.572,-439.080991,-439.072506,-439.071562,-439.115127,9
93581,CC1COC(=N1)N1CC1,1.4373,78.82,-0.2278,0.041,0.2689,0.160321,31.187,-419.201751,-419.193181,-419.192237,-419.236008,9
93582,CC1OCC(=C1)C1CC1,1.8188,87.68,-0.2191,0.0224,0.2415,0.182555,33.631,-387.087572,-387.078605,-387.077661,-387.121942,9
93583,CC1OCC(=C1)C1CN1,1.0044,84.23,-0.2275,0.0084,0.2359,0.171535,32.566,-403.126627,-403.11786,-403.116916,-403.160716,9
93584,CC1OCC(=C1)C1CO1,2.2856,80.26,-0.2315,0.0021,0.2336,0.158551,31.872,-423.008774,-423.00005,-422.999106,-423.042976,9
93585,OC1CCC(=C1)C1CC1,2.2042,87.06,-0.2243,0.0186,0.2429,0.183551,33.758,-387.091743,-387.082978,-387.082034,-387.125628,9
93586,OC1CCC(=C1)C1CN1,1.7238,83.38,-0.2311,0.0039,0.2349,0.172548,32.724,-403.130879,-403.122244,-403.1213,-403.164775,9
93587,OC1CCC(=C1)C1CO1,1.8872,79.34,-0.2442,-0.0014,0.2428,0.159554,32.02,-423.012957,-423.004376,-423.003432,-423.046965,9
93588,CC1CC=C(CO1)C#C,1.1398,88.17,-0.2301,-0.017,0.2131,0.158447,33.848,-385.875492,-385.866643,-385.865699,-385.908775,9
93589,CC1CC=C(CO1)C#N,4.3741,81.56,-0.2668,-0.0417,0.2251,0.148281,31.659,-401.981241,-401.972775,-401.971831,-402.014351,9
93590,CC1CCC(=CC1)C#C,0.9688,94.85,-0.2224,-0.0096,0.2128,0.182588,35.325,-349.956161,-349.947079,-349.946134,-349.989619,9
93591,CC1CCC(=CC1)C#N,4.762,88.12,-0.2586,-0.0335,0.2251,0.172479,33.107,-366.063371,-366.054678,-366.053733,-366.096652,9
93592,CC1CNC(=NC1)C#N,5.6065,80.13,-0.2396,-0.0319,0.2077,0.148932,32.448,-398.161378,-398.152365,-398.151421,-398.196077,9
93593,CC1COC(=NC1)C#C,2.1711,82.63,-0.2472,-0.02,0.2272,0.147313,32.657,-401.932603,-401.923881,-401.922937,-401.965902,9
93594,CC1COC(=NC1)C#N,5.9843,76.32,-0.275,-0.045,0.23,0.136992,30.666,-418.035197,-418.026827,-418.025883,-418.068307,9
93595,OC1CCC(=CC1)C#C,1.2028,87.33,-0.227,-0.0143,0.2127,0.159148,34.09,-385.880313,-385.871508,-385.870563,-385.913522,9
93596,OC1CCC(=CC1)C#N,4.2604,80.75,-0.2635,-0.0384,0.2251,0.148992,31.895,-401.986996,-401.978571,-401.977626,-402.020036,9
93597,OC1CNC(=NC1)C#N,4.5874,72.84,-0.2451,-0.037,0.208,0.125518,31.203,-434.083692,-434.075045,-434.074101,-434.117308,9
93598,OC1COC(=NC1)C#C,2.4499,75.35,-0.2524,-0.0243,0.2281,0.123759,31.479,-437.854223,-437.84576,-437.844816,-437.887287,9
93599,OC1COC(=NC1)C#N,5.6182,69.18,-0.2775,-0.0496,0.2279,0.113397,29.505,-453.956274,-453.948159,-453.947214,-453.989151,9
93600,CC1=C(CCC1O)C#C,0.9105,88.44,-0.2245,-0.0187,0.2058,0.157865,35.319,-385.884397,-385.874956,-385.874012,-385.918526,9
93601,CC1=C(CCC1O)C#N,4.4078,81.72,-0.2552,-0.0377,0.2175,0.147441,33.337,-401.989511,-401.980345,-401.979401,-402.023472,9
93602,CC1CCC(C#C)=C1C,0.9233,96.1,-0.2148,-0.0091,0.2057,0.181345,36.592,-349.959136,-349.949489,-349.948545,-349.993202,9
93603,CC1CCC(C#N)=C1C,4.6926,89.11,-0.2476,-0.0318,0.2158,0.171289,34.349,-366.06628,-366.05703,-366.056086,-366.100165,9
93604,CC1OCC(C#C)=C1C,1.4801,89.0,-0.2231,-0.019,0.2041,0.15698,35.151,-385.88007,-385.8705,-385.869556,-385.914409,9
93605,CC1OCC(C#N)=C1C,3.7219,82.32,-0.2504,-0.0428,0.2077,0.146828,32.957,-401.985323,-401.976132,-401.975188,-402.019517,9
93606,CC1CCC(C#C)C1=O,2.8959,81.31,-0.2361,-0.0212,0.2149,0.158193,34.057,-385.894398,-385.885354,-385.88441,-385.928495,9
93607,CC1CCC(C#N)C1=O,5.6987,76.13,-0.2599,-0.0398,0.2201,0.148,31.951,-402.001375,-401.992706,-401.991761,-402.03527,9
93608,CC1CNC(C#C)C1=O,2.2977,77.24,-0.2263,-0.0278,0.1985,0.14682,33.425,-401.929744,-401.920762,-401.919817,-401.963853,9
93609,CC1CNC(C#N)C1=O,5.5072,72.22,-0.2474,-0.0473,0.2001,0.136358,31.505,-418.035879,-418.027195,-418.026251,-418.069941,9
93610,CC1COC(C#C)C1=O,1.9693,73.76,-0.2447,-0.0332,0.2115,0.134091,32.471,-421.810303,-421.801454,-421.80051,-421.844273,9
93611,CC1COC(C#N)C1=O,4.491,68.84,-0.2688,-0.0536,0.2151,0.123678,30.518,-437.914817,-437.906301,-437.905357,-437.948598,9
93612,CC1NCC(C#N)C1=O,5.1276,72.96,-0.2443,-0.0446,0.1996,0.136634,31.413,-418.039019,-418.030427,-418.029483,-418.072867,9
93613,CC1OCC(C#C)C1=O,1.5305,74.4,-0.2429,-0.0322,0.2107,0.133996,32.604,-421.813422,-421.804572,-421.803628,-421.847314,9
93614,CN1CCC(C#C)C1=O,3.7281,78.93,-0.238,0.0207,0.2587,0.147682,32.813,-401.962457,-401.953465,-401.952521,-401.996369,9
93615,CN1CCC(C#N)C1=O,5.6681,73.89,-0.2571,0.0013,0.2585,0.137453,30.727,-418.069427,-418.060795,-418.059851,-418.103191,9
93616,OC1CCC(C#C)C1=O,2.4324,73.84,-0.2503,-0.0372,0.2131,0.134764,32.52,-421.818153,-421.80951,-421.808566,-421.851919,9
93617,OC1CCC(C#N)C1=O,4.4541,68.91,-0.2752,-0.0558,0.2194,0.124379,30.532,-437.924176,-437.915854,-437.91491,-437.957778,9
93618,OC1CNC(C#C)C1=O,2.0059,70.33,-0.2411,-0.042,0.1991,0.123349,31.955,-437.851491,-437.842937,-437.841992,-437.885095,9
93619,OC1CNC(C#N)C1=O,4.9723,65.36,-0.2615,-0.061,0.2004,0.112848,30.114,-453.956744,-453.948474,-453.947529,-453.990211,9
93620,OC1COC(C#C)C1=O,0.6338,66.9,-0.2583,-0.0478,0.2105,0.110559,31.035,-457.730563,-457.722116,-457.721171,-457.764072,9
93621,OC1COC(C#N)C1=O,3.696,62.03,-0.2829,-0.068,0.2148,0.100015,29.174,-473.833936,-473.825771,-473.824827,-473.867326,9
93622,CC1C(O)CCC1C#C,1.8067,83.13,-0.2469,0.0509,0.2979,0.181825,36.462,-387.070674,-387.061081,-387.060137,-387.104994,9
93623,CC1C(O)CCC1C#N,5.2337,78.38,-0.278,0.0361,0.3141,0.171822,34.224,-403.181689,-403.172569,-403.171624,-403.215747,9
93624,CC1C(O)CNC1C#N,5.6591,74.89,-0.239,0.0344,0.2734,0.15984,34.063,-419.216872,-419.207635,-419.206691,-419.250834,9
93625,CC1C(O)COC1C#C,1.9268,76.48,-0.2508,0.0428,0.2935,0.157418,34.964,-422.989232,-422.979694,-422.97875,-423.024388,9
93626,CC1C(O)COC1C#N,4.9942,71.41,-0.2765,0.0237,0.3002,0.147271,32.885,-439.097291,-439.088226,-439.087282,-439.13124,9
93627,CC1CCC(C#C)C1C,0.8046,91.18,-0.2538,0.054,0.3079,0.205505,37.754,-351.146596,-351.136809,-351.135865,-351.180763,9
93628,CC1CCC(C#C)C1O,1.0402,84.59,-0.2574,0.0431,0.3005,0.182058,36.246,-387.077228,-387.067697,-387.066752,-387.111501,9
93629,CC1CCC(C#N)C1C,4.0713,84.84,-0.3022,0.0327,0.3349,0.195524,35.465,-367.254774,-367.245448,-367.244504,-367.288709,9
93630,CC1CCC(C#N)C1O,3.4836,79.15,-0.2818,0.0264,0.3082,0.171788,34.226,-403.185338,-403.176134,-403.17519,-403.219492,9
93631,CC1CCC(C#N)N1C,4.3602,83.69,-0.2346,0.0272,0.2618,0.183261,34.721,-383.293326,-383.283931,-383.282986,-383.3279,9
93632,CC1CNC(C#N)C1C,4.7168,80.8,-0.2459,0.0218,0.2677,0.184277,34.775,-383.290225,-383.281008,-383.280064,-383.324243,9
93633,CC1CNC(C#N)C1N,4.0352,77.3,-0.2319,0.0184,0.2503,0.173534,34.331,-399.33568,-399.326612,-399.325668,-399.369459,9
93634,CC1CNC(C#N)C1O,4.4518,75.49,-0.2412,0.0245,0.2657,0.160201,33.813,-419.219642,-419.210541,-419.209596,-419.253551,9
93635,CC1COC(C#C)C1C,1.5779,82.44,-0.255,0.0378,0.2928,0.181765,35.925,-387.06421,-387.054745,-387.053801,-387.098281,9
93636,CC1COC(C#C)C1O,1.24,75.29,-0.2577,0.0243,0.2821,0.158366,34.483,-422.991492,-422.98234,-422.981396,-423.025859,9
93637,CC1COC(C#N)C1C,3.9321,77.37,-0.2776,0.0186,0.2962,0.171406,33.944,-403.171772,-403.162611,-403.161667,-403.205797,9
93638,CC1COC(C#N)C1O,4.0008,72.17,-0.2737,0.0091,0.2828,0.147546,32.707,-439.09941,-439.090508,-439.089564,-439.133111,9
93639,CC1OCC(C#C)C1C,1.1574,82.98,-0.248,0.0436,0.2917,0.181639,36.081,-387.067853,-387.058346,-387.057402,-387.101967,9
93640,CC1OCC(C#C)C1O,1.4943,75.83,-0.2495,0.0308,0.2803,0.158179,34.722,-422.994667,-422.985454,-422.98451,-423.028613,9
93641,CC1OCC(C#N)C1C,3.0547,77.81,-0.2638,0.025,0.2889,0.171373,33.995,-403.176418,-403.167252,-403.166308,-403.210411,9
93642,CC1OCC(C#N)C1O,2.6321,72.59,-0.2627,0.017,0.2796,0.14763,32.682,-439.104621,-439.0957,-439.094756,-439.138528,9
93643,NC1C(O)CNC1C#N,5.0418,70.76,-0.2432,0.0154,0.2587,0.150194,32.583,-435.264199,-435.25548,-435.254536,-435.298187,9
93644,NC1C(O)COC1C#N,4.209,67.33,-0.2617,0.0108,0.2725,0.137267,31.769,-455.144802,-455.136092,-455.135147,-455.179028,9
93645,OC1CCC(C#C)C1O,2.8555,75.64,-0.2436,0.0466,0.2902,0.158248,35.214,-422.999043,-422.989608,-422.988664,-423.033373,9
93646,OC1CCC(C#N)C1O,5.0943,70.65,-0.2702,0.0305,0.3006,0.148292,32.882,-439.108421,-439.099495,-439.09855,-439.142386,9
93647,OC1CNC(C#N)C1O,4.3982,66.7,-0.2505,0.0093,0.2599,0.137457,31.681,-455.145877,-455.137483,-455.136539,-455.178996,9
93648,OC1COC(C#C)C1O,0.8599,68.63,-0.2631,0.0185,0.2816,0.135113,32.706,-458.918333,-458.909603,-458.908659,-458.952029,9
93649,OC1COC(C#N)C1O,4.0963,63.68,-0.2775,0.009,0.2865,0.124389,31.1,-475.023561,-475.014911,-475.013967,-475.057626,9
93650,CC1(C)CCC(O)C1=O,2.6512,77.83,-0.2462,-0.0263,0.2199,0.181432,36.195,-424.268098,-424.258642,-424.257698,-424.301937,9
93651,CC1(C)NCC(O)C1=O,2.2176,74.5,-0.2294,-0.0308,0.1986,0.169957,35.698,-440.30713,-440.29773,-440.296786,-440.340925,9
93652,CC1(C)OCC(O)C1=O,1.2325,71.24,-0.2526,-0.0368,0.2158,0.156956,34.974,-460.188863,-460.179498,-460.178554,-460.222665,9
93653,CC1(O)CCC(O)C1=O,1.4733,70.77,-0.2427,-0.0372,0.2056,0.157651,35.103,-460.193357,-460.184111,-460.183167,-460.227243,9
93654,CC1CCC(C)(C)C1=O,2.5171,85.07,-0.2312,-0.0122,0.219,0.204703,37.761,-388.344277,-388.334379,-388.333435,-388.378599,9
93655,CC1CCC(C)(O)C1=O,1.7346,78.32,-0.2332,-0.0218,0.2114,0.181176,36.456,-424.271798,-424.262212,-424.261268,-424.305951,9
93656,CC1COC(C)(C)C1=O,1.5131,78.27,-0.2372,-0.0219,0.2153,0.1803,36.483,-424.267359,-424.257546,-424.256602,-424.30172,9
93657,CC1NCC(C)(O)C1=O,2.2824,74.29,-0.228,-0.032,0.1959,0.169895,35.824,-440.308319,-440.298854,-440.297909,-440.342367,9
93658,CC1OCC(C)(C)C1=O,1.5685,78.0,-0.2376,-0.0234,0.2142,0.180628,36.28,-424.262944,-424.253206,-424.252262,-424.297193,9
93659,CC1OCC(C)(O)C1=O,0.9606,71.1,-0.2512,-0.0375,0.2137,0.157038,34.939,-460.189117,-460.179756,-460.178811,-460.223,9
93660,CC1(CCN(C1=O)C)C,3.3992,83.2,-0.2332,0.0379,0.2711,0.19415,36.549,-404.412292,-404.402465,-404.401521,-404.446454,9
93661,CN1CCC(C)(O)C1=O,3.5153,76.05,-0.2462,0.0274,0.2736,0.170751,35.111,-440.341121,-440.331705,-440.330761,-440.374896,9
93662,CC1(C)CCC(O)C1O,2.3147,80.04,-0.2478,0.0477,0.2955,0.205438,38.206,-425.443722,-425.434042,-425.433098,-425.477812,9
93663,CC1(C)OCC(O)C1O,1.6394,73.54,-0.2437,0.0509,0.2946,0.181059,37.064,-461.370627,-461.360838,-461.359894,-461.404851,9
93664,CC1(O)CCC(O)C1O,1.2827,73.49,-0.2547,0.0629,0.3177,0.181428,37.432,-461.375766,-461.366002,-461.365058,-461.410246,9
93665,CC1C(O)CCC1(C)C,1.43,87.63,-0.2581,0.0693,0.3275,0.228404,40.128,-389.515677,-389.505424,-389.504479,-389.549822,9
93666,CC1C(O)CCC1(C)O,1.8906,80.47,-0.25,0.0675,0.3175,0.204726,39.101,-425.443854,-425.433788,-425.432844,-425.477997,9
93667,CC1C(O)COC1(C)C,0.9834,80.53,-0.2482,0.0534,0.3016,0.203974,38.875,-425.441022,-425.430801,-425.429857,-425.475466,9
93668,CC1CCC(C)(C)C1C,0.1247,94.43,-0.284,0.0706,0.3546,0.252216,41.213,-353.586729,-353.576399,-353.575455,-353.620846,9
93669,CC1CCC(C)(C)C1O,1.349,88.01,-0.259,0.0666,0.3256,0.228383,40.08,-389.516668,-389.506379,-389.505435,-389.551287,9
93670,CC1CCC(C)(O)C1C,1.3522,87.58,-0.2555,0.0678,0.3233,0.22812,40.308,-389.516976,-389.506602,-389.505658,-389.551718,9
93671,CC1CCC(C)(O)C1O,1.8943,80.8,-0.2509,0.0629,0.3137,0.204253,39.257,-425.440969,-425.430733,-425.429789,-425.475424,9
93672,CC1COC(C)(C)C1C,1.5209,87.93,-0.2349,0.0737,0.3087,0.228089,39.755,-389.514428,-389.504236,-389.503292,-389.548724,9
93673,CC1COC(C)(C)C1O,2.5236,81.33,-0.237,0.0623,0.2993,0.204095,38.739,-425.44341,-425.433299,-425.432355,-425.477812,9
93674,CC1OCC(C)(C)C1C,1.4659,87.18,-0.2415,0.0681,0.3096,0.228296,39.593,-389.509786,-389.499658,-389.498714,-389.544025,9
93675,CC1OCC(C)(C)C1O,1.6562,81.15,-0.2391,0.0654,0.3045,0.204274,38.604,-425.440626,-425.430529,-425.429585,-425.474862,9
93676,CC1OCC(C)(O)C1C,1.9046,81.03,-0.2369,0.0584,0.2953,0.2041,38.75,-425.443208,-425.433091,-425.432146,-425.477382,9
93677,CC1OCC(C)(O)C1O,1.9374,73.32,-0.2432,0.0541,0.2973,0.181304,36.87,-461.370477,-461.360815,-461.359871,-461.40463,9
93678,CC1(C)CCC(O)C=C1,1.7091,87.55,-0.2423,0.0155,0.2578,0.205943,37.435,-388.314182,-388.304779,-388.303834,-388.347577,9
93679,CC1(C)OCC(O)C=C1,2.0111,80.4,-0.2409,0.0092,0.2501,0.18192,35.881,-424.237091,-424.227939,-424.226995,-424.270364,9
93680,CC1(O)CCC(O)C=C1,2.0969,80.24,-0.252,-0.0012,0.2508,0.182076,36.485,-424.241874,-424.232537,-424.231592,-424.27537,9
93681,CC1CCC(C)(C)C=C1,0.2226,95.26,-0.2361,0.0289,0.265,0.229374,38.643,-352.389801,-352.380129,-352.379185,-352.423421,9
93682,CC1CCC(C)(O)C=C1,1.225,88.22,-0.2439,0.0141,0.258,0.20531,37.776,-388.318839,-388.309219,-388.308274,-388.352568,9
93683,CC1COC(C)(C)C=C1,1.0425,88.41,-0.2419,0.0222,0.2641,0.204898,37.473,-388.312569,-388.303,-388.302055,-388.346217,9
93684,CC1OCC(C)(C)C=C1,1.0386,88.41,-0.2426,0.0217,0.2643,0.205065,37.254,-388.311517,-388.302023,-388.301079,-388.345045,9
93685,CC1OCC(C)(O)C=C1,1.8706,81.02,-0.2412,0.0106,0.2518,0.181624,35.923,-424.240888,-424.231703,-424.230758,-424.274207,9
93686,CC1(CCC(CC1)O)C,1.3874,88.19,-0.2579,0.0736,0.3315,0.229635,38.935,-389.522747,-389.513084,-389.51214,-389.556163,9
93687,CC1(C)CCC(O)CO1,0.2736,81.45,-0.2395,0.0709,0.3104,0.205459,37.649,-425.444415,-425.434914,-425.43397,-425.477775,9
93688,CC1(OCC(CO1)O)C,1.1908,74.4,-0.2485,0.0637,0.3121,0.181251,36.316,-461.369951,-461.360578,-461.359634,-461.403319,9
93689,CC1(O)CCC(O)CC1,2.2118,80.59,-0.2538,0.047,0.3009,0.20579,37.967,-425.452594,-425.44304,-425.442095,-425.486001,9
93690,CC1CCC(CC1)(C)C,0.0646,95.53,-0.2823,0.0764,0.3588,0.253052,40.151,-353.597915,-353.587988,-353.587043,-353.631557,9
93691,CC1CCC(C)(C)CO1,1.1502,88.88,-0.2407,0.0787,0.3194,0.228993,38.683,-389.521089,-389.511348,-389.510403,-389.554645,9
93692,CC1CCC(C)(C)OC1,1.1887,88.76,-0.239,0.0797,0.3187,0.228825,38.91,-389.520939,-389.511136,-389.510192,-389.554583,9
93693,CC1CCC(C)(O)CC1,1.2889,88.7,-0.2584,0.0657,0.3241,0.229225,39.129,-389.529674,-389.51992,-389.518976,-389.563204,9
93694,CC1CCC(C)(O)CO1,1.8329,81.74,-0.2434,0.0765,0.3199,0.205683,37.257,-425.452494,-425.443133,-425.442188,-425.485734,9
93695,CC1COC(C)(C)CO1,0.0778,82.16,-0.2301,0.0879,0.318,0.204816,37.383,-425.442399,-425.432828,-425.431884,-425.475893,9
93696,CC1COC(OC1)(C)C,1.533,81.66,-0.2511,0.0796,0.3307,0.204708,37.493,-425.447933,-425.438317,-425.437373,-425.481514,9
93697,CC1OCC(CO1)(C)C,1.4788,81.79,-0.2518,0.0786,0.3304,0.205153,37.034,-425.449103,-425.439614,-425.43867,-425.482497,9
93698,CC1OCC(C)(O)CO1,1.9182,74.72,-0.2444,0.0814,0.3258,0.181484,35.886,-461.379872,-461.370608,-461.369664,-461.413141,9
93699,CC1(CC(O)CN1)C#N,4.955,74.97,-0.2459,0.0362,0.2822,0.160128,33.971,-419.221757,-419.212824,-419.21188,-419.255372,9
93700,CC1(CC(O)CO1)C#C,1.8443,77.31,-0.2491,0.0423,0.2914,0.15715,35.302,-422.995268,-422.985986,-422.985042,-423.029213,9
93701,CC1(CC(O)CO1)C#N,4.6679,72.03,-0.2732,0.0237,0.2969,0.14693,33.234,-439.103097,-439.09418,-439.093236,-439.136777,9
93702,CC1(CCC(O)C1)C#C,1.3069,83.7,-0.2559,0.0588,0.3147,0.181622,36.688,-387.073634,-387.064192,-387.063247,-387.108007,9
93703,CC1(CCC(O)C1)C#N,4.5254,78.48,-0.2815,0.0444,0.3258,0.171584,34.515,-403.183618,-403.174587,-403.173643,-403.217387,9
93704,CC1CC(C)(CO1)C#C,1.4588,84.31,-0.2409,0.0536,0.2945,0.18074,36.669,-387.0721,-387.062372,-387.061428,-387.106642,9
93705,CC1CC(C)(CO1)C#N,3.8139,79.11,-0.2579,0.0344,0.2923,0.170468,34.587,-403.180379,-403.17095,-403.170006,-403.215211,9
93706,CC1CC(N)(CO1)C#N,3.1606,75.66,-0.2585,0.0224,0.2809,0.159735,34.08,-419.223506,-419.21428,-419.213336,-419.257836,9
93707,CC1CC(O)(CO1)C#C,2.4559,77.69,-0.2437,0.0321,0.2758,0.157161,35.387,-422.996449,-422.987085,-422.986141,-423.030469,9
93708,CC1CC(O)(CO1)C#N,2.3827,72.59,-0.266,0.0144,0.2804,0.146895,33.263,-439.102998,-439.094005,-439.093061,-439.137122,9
93709,CC1CCC(C)(C1)C#C,0.5234,90.93,-0.2553,0.0595,0.3148,0.204882,38.192,-351.149132,-351.139159,-351.138215,-351.184526,9
93710,CC1CCC(C)(C1)C#N,3.9382,85.74,-0.3056,0.0419,0.3475,0.19471,36.08,-367.25889,-367.249316,-367.248372,-367.293532,9
93711,CC1CCC(C)(N1)C#N,4.7899,82.51,-0.2474,0.0363,0.2837,0.183266,35.471,-383.299296,-383.289899,-383.288955,-383.333733,9
93712,CC1CCC(C)(O1)C#C,1.296,84.34,-0.2526,0.0446,0.2972,0.180706,36.707,-387.076613,-387.066921,-387.065977,-387.111346,9
93713,CC1CCC(C)(O1)C#N,4.0165,79.14,-0.2774,0.0264,0.3038,0.170344,34.711,-403.184864,-403.175485,-403.174541,-403.219523,9
93714,CC1CCC(N)(C1)C#N,4.7201,82.64,-0.2574,0.0331,0.2905,0.183705,35.631,-383.299595,-383.290253,-383.289309,-383.334011,9
93715,CC1CCC(O)(C1)C#C,1.1141,84.75,-0.2583,0.0409,0.2992,0.181323,36.89,-387.075313,-387.065783,-387.064839,-387.109671,9
93716,CC1CCC(O)(C1)C#N,3.6087,79.38,-0.2952,0.022,0.3172,0.171047,34.802,-403.182909,-403.17374,-403.172796,-403.217111,9
93717,CC1CNC(C)(C1)C#N,3.1338,82.67,-0.2377,0.0368,0.2745,0.18315,35.651,-383.300082,-383.290562,-383.289618,-383.33451,9
93718,CC1COC(C)(C1)C#C,1.6184,84.26,-0.2475,0.0461,0.2936,0.180599,36.74,-387.072233,-387.062498,-387.061554,-387.106793,9
93719,CC1COC(C)(C1)C#N,4.1615,79.06,-0.2713,0.0288,0.3001,0.170322,34.733,-403.180379,-403.170999,-403.170055,-403.214596,9
93720,CC1COC(C)(O1)C#C,1.204,77.11,-0.2565,0.0411,0.2976,0.156438,35.141,-423.002113,-422.992565,-422.99162,-423.038604,9
93721,CC1COC(C)(O1)C#N,3.7756,72.21,-0.2849,0.0238,0.3087,0.146065,33.258,-439.108864,-439.099686,-439.098742,-439.143131,9
93722,CC1OCC(C)(O1)C#C,0.7032,77.8,-0.2582,0.0335,0.2917,0.156643,35.094,-423.00276,-422.993376,-422.992431,-423.03707,9
93723,CC1OCC(C)(O1)C#N,3.1934,72.62,-0.2838,0.0139,0.2977,0.146313,33.078,-439.109225,-439.100168,-439.099224,-439.143386,9
93724,CN1CCC(N)(C1)C#N,2.4372,79.0,-0.2236,0.0299,0.2535,0.172656,34.441,-399.331705,-399.322578,-399.321634,-399.365749,9
93725,CN1CCC(O)(C1)C#N,2.7695,75.41,-0.2262,0.0148,0.241,0.159411,33.913,-419.210086,-419.201004,-419.20006,-419.244324,9
93726,NC1(CCC(O)C1)C#N,2.5846,75.16,-0.2646,0.0289,0.2935,0.1605,34.132,-419.226733,-419.217768,-419.216824,-419.260559,9
93727,OC1CCC(O)(C1)C#C,2.4094,77.36,-0.2606,0.0384,0.299,0.157686,35.726,-422.998049,-422.988762,-422.987817,-423.032194,9
93728,OC1CCC(O)(C1)C#N,4.1649,72.08,-0.2753,0.0193,0.2946,0.147364,33.647,-439.105239,-439.096308,-439.095363,-439.139233,9
93729,CC1(CC(O)CO1)C=O,1.9143,71.67,-0.2408,-0.0267,0.214,0.156979,34.44,-460.175394,-460.165912,-460.164967,-460.210316,9
93730,CC1(CCC(O)C1)C=O,3.8483,78.61,-0.2446,-0.0133,0.2313,0.18164,35.44,-424.254195,-424.244815,-424.243871,-424.288485,9
93731,CC1CC(C)(CO1)C=O,2.5058,78.66,-0.2436,-0.021,0.2226,0.180938,35.392,-424.250866,-424.241224,-424.24028,-424.285819,9
93732,CC1CC(O)(CO1)C=O,1.4255,72.51,-0.2583,-0.041,0.2173,0.157921,33.531,-460.18158,-460.172626,-460.171682,-460.215464,9
93733,CC1CCC(C)(C1)C=O,2.4112,85.74,-0.2482,-0.0174,0.2307,0.205015,36.801,-388.330057,-388.320295,-388.319351,-388.36489,9
93734,CC1CCC(C)(O1)C=O,2.0366,78.61,-0.2364,-0.0244,0.212,0.180591,35.593,-424.257673,-424.248031,-424.247087,-424.292728,9
93735,CC1CCC(O)(C1)C=O,2.9081,78.39,-0.2516,-0.0227,0.2289,0.180993,35.93,-424.255237,-424.245636,-424.244692,-424.289882,9
93736,CC1COC(C)(C1)C=O,2.0885,78.8,-0.237,-0.0237,0.2133,0.180621,35.571,-424.254219,-424.244536,-424.243591,-424.289146,9
93737,CC1COC(C)(O1)C=O,3.5128,72.11,-0.2378,-0.0288,0.2089,0.156396,34.177,-460.181288,-460.171833,-460.170889,-460.215966,9
93738,CC1OCC(C)(O1)C=O,2.3404,71.62,-0.2462,-0.0323,0.2139,0.156425,34.053,-460.182267,-460.172796,-460.171852,-460.217302,9
93739,OC1CCC(O)(C1)C=O,3.7707,71.13,-0.2485,-0.0244,0.2241,0.158411,33.766,-460.185355,-460.176432,-460.175488,-460.219381,9
93740,CC1=C(C)CC(O)CC1,1.4187,89.39,-0.2216,0.0331,0.2547,0.205445,37.69,-388.322038,-388.312115,-388.311171,-388.356415,9
93741,CC1CC(C)=C(C)CO1,1.2703,89.91,-0.2238,0.0315,0.2554,0.204651,37.499,-388.31847,-388.308455,-388.307511,-388.353016,9
93742,CC1CCC(C)=C(C)C1,0.0637,96.75,-0.2166,0.0378,0.2544,0.228888,38.906,-352.397373,-352.387187,-352.386243,-352.431962,9
93743,CC1=C(C#C)C(O)CC1,2.2546,88.16,-0.2256,-0.0182,0.2074,0.157652,35.481,-385.884058,-385.874535,-385.873591,-385.91829,9
93744,CC1=C(C#N)C(O)CC1,3.7052,81.67,-0.2575,-0.0399,0.2176,0.147499,33.196,-401.991223,-401.982091,-401.981147,-402.025302,9
93745,CC1CCC(C)=C1C#C,0.8237,95.53,-0.215,-0.0096,0.2054,0.181172,36.672,-349.960333,-349.950618,-349.949674,-349.994527,9
93746,CC1CCC(C)=C1C#N,4.4903,88.84,-0.2477,-0.0321,0.2156,0.171071,34.455,-366.067584,-366.058245,-366.057301,-366.101622,9
93747,CC1OCC(C)=C1C#C,1.4432,88.44,-0.223,-0.0193,0.2037,0.156867,35.191,-385.88086,-385.871261,-385.870317,-385.915264,9
93748,CC1OCC(C)=C1C#N,3.3978,82.01,-0.2503,-0.0429,0.2074,0.146646,33.031,-401.986311,-401.977057,-401.976112,-402.020636,9
93749,CC1=C(C=O)C(O)CC1,4.2285,81.68,-0.2491,-0.0609,0.1882,0.1587,33.385,-423.06471,-423.055717,-423.054773,-423.098417,9
93750,CC1=C(C=O)C(O)CN1,5.5863,80.33,-0.2126,-0.0356,0.177,0.147681,32.968,-439.119943,-439.110929,-439.109985,-439.153908,9
93751,CC1CCC(C)=C1C=O,3.6944,88.48,-0.2411,-0.0492,0.1919,0.181787,35.18,-387.136409,-387.12688,-387.125936,-387.170663,9
93752,CC1CCC(N)=C1C=O,5.2978,86.2,-0.2115,-0.0292,0.1823,0.171187,35.028,-403.193868,-403.184568,-403.183624,-403.22766,9
93753,CC1CNC(C)=C1C=O,5.4388,87.47,-0.2032,-0.0255,0.1777,0.17081,34.726,-403.191129,-403.181671,-403.180727,-403.22539,9
93754,CC1OCC(C)=C1C=O,3.6249,82.01,-0.2421,-0.0598,0.1824,0.157302,33.779,-423.057049,-423.047597,-423.046653,-423.091618,9
93755,CC1OCC(N)=C1C=O,5.3192,79.62,-0.2218,-0.0387,0.1831,0.146602,33.731,-439.112963,-439.103662,-439.102717,-439.14743,9
93756,NC1=C(C=O)C(O)CC1,6.0513,79.41,-0.221,-0.0397,0.1813,0.148157,33.25,-439.123467,-439.114677,-439.113733,-439.156756,9
93757,CC1=CC(=O)C(O)CC1,3.0634,80.5,-0.231,-0.0492,0.1818,0.159496,33.185,-423.071093,-423.062306,-423.061362,-423.104608,9
93758,CC1=CC(=O)C(O)CN1,5.559,77.84,-0.221,-0.035,0.1859,0.148501,32.496,-439.133092,-439.124552,-439.123607,-439.166127,9
93759,CC1CCC(C)=CC1=O,3.8901,87.61,-0.2309,-0.0407,0.1902,0.1826,34.707,-387.149368,-387.14022,-387.139276,-387.183076,9
93760,CC1CCC(N)=CC1=O,5.4791,85.77,-0.2151,-0.0173,0.1978,0.172191,34.521,-403.207612,-403.198716,-403.197772,-403.24088,9
93761,CC1CNC(C)=CC1=O,5.2855,85.0,-0.2121,-0.0224,0.1897,0.171556,34.4,-403.203938,-403.194803,-403.193859,-403.237599,9
93762,CC1NCC(C)=CC1=O,4.1218,84.62,-0.2222,-0.0422,0.18,0.171017,34.113,-403.185527,-403.176477,-403.175533,-403.219148,9
93763,CC1NCC(N)=CC1=O,5.5201,82.61,-0.2125,-0.0191,0.1934,0.160646,33.872,-419.242902,-419.234135,-419.233191,-419.276047,9
93764,CC1OCC(C)=CC1=O,3.649,80.94,-0.2288,-0.0495,0.1793,0.158172,33.372,-423.064951,-423.05595,-423.055006,-423.098658,9
93765,CC1OCC(N)=CC1=O,5.3007,78.99,-0.2166,-0.0254,0.1913,0.147761,33.18,-439.122592,-439.11387,-439.112926,-439.155798,9
93766,CC1=CC(=O)N(CC1)C,4.2798,84.61,-0.2283,-0.0237,0.2046,0.171641,33.721,-403.207958,-403.19883,-403.197885,-403.241727,9
93767,CN1CCC(=CC1=O)N,5.3679,82.36,-0.2109,-0.0032,0.2077,0.161087,33.531,-419.263184,-419.254304,-419.25336,-419.29652,9
93768,NC1=CC(=O)C(O)CC1,6.3671,78.66,-0.2261,-0.0287,0.1975,0.149141,32.644,-439.13773,-439.129414,-439.12847,-439.170324,9
93769,CC1=CC(O)C(O)CC1,3.048,81.12,-0.2478,0.0071,0.2549,0.183134,35.5,-424.250009,-424.24093,-424.239986,-424.283318,9
93770,CC1C=C(C)CCC1O,1.5838,88.6,-0.2295,0.0324,0.2618,0.205981,37.345,-388.319437,-388.309777,-388.308832,-388.353286,9
93771,CC1CCC(C)=CC1C,0.242,95.8,-0.2261,0.0355,0.2616,0.229545,38.483,-352.392983,-352.383159,-352.382215,-352.42689,9
93772,CC1CCC(C)=CC1O,2.0162,88.57,-0.2393,0.0176,0.257,0.205908,37.38,-388.321305,-388.311616,-388.310672,-388.355223,9
93773,CC1COC(C)=NC1C,1.6253,83.53,-0.2374,0.0306,0.2679,0.194145,36.043,-404.384455,-404.374906,-404.373962,-404.418394,9
93774,CC1N=C(C)OCC1O,1.4178,76.64,-0.2405,0.0213,0.2617,0.170256,34.976,-440.311136,-440.301606,-440.300662,-440.346067,9
93775,CC1N=C(N)OCC1O,1.2452,73.3,-0.2286,0.0449,0.2735,0.160213,34.25,-456.368644,-456.359674,-456.35873,-456.402094,9
93776,CC1OCC(C)=CC1C,1.1141,89.02,-0.2337,0.0281,0.2618,0.20525,37.082,-388.314636,-388.304977,-388.304033,-388.348474,9
93777,CC1OCC(C)=CC1O,2.0973,81.64,-0.239,0.0135,0.2525,0.181867,35.738,-424.242096,-424.232699,-424.231755,-424.275831,9
93778,CC1=CC=CC(O)CC1,1.6483,90.44,-0.2104,-0.0271,0.1833,0.18338,34.779,-387.10904,-387.100017,-387.099073,-387.143085,9
93779,CC1CCC(C)=CC=C1,0.7215,97.96,-0.2026,-0.0162,0.1864,0.206858,35.977,-351.183904,-351.174595,-351.173651,-351.218454,9
93780,CC1OCC(C)=CC=C1,1.1018,90.72,-0.2106,-0.0241,0.1865,0.182314,34.675,-387.103046,-387.093982,-387.093038,-387.136904,9
93781,CC1CC(=O)C(C)CO1,1.8593,79.13,-0.2374,-0.0147,0.2227,0.182365,34.633,-424.264096,-424.254965,-424.254021,-424.297789,9
93782,CC1CC(=O)C(O)CO1,2.9724,71.86,-0.2574,-0.0295,0.2279,0.15845,33.251,-460.186638,-460.177779,-460.176835,-460.220458,9
93783,CC1CCC(C)C(=N)O1,3.1082,83.78,-0.2518,0.0259,0.2777,0.195202,35.304,-404.38501,-404.375785,-404.374841,-404.418922,9
93784,CC1CCC(C)C(=O)C1,2.9221,85.58,-0.2304,-0.0079,0.2226,0.20638600000000001,36.194,-388.342251,-388.332832,-388.331888,-388.376239,9
93785,CC1CCC(C)C(=O)N1,3.7919,83.0,-0.2328,0.0344,0.2672,0.195872,35.37,-404.413221,-404.403999,-404.403055,-404.447156,9
93786,CC1CCC(C)C(=O)O1,4.291,78.93,-0.2535,0.0163,0.2698,0.182866,34.45,-424.286532,-424.277398,-424.276454,-424.320616,9
93787,CC1CCC(N)C(=O)O1,3.9058,75.6,-0.2439,0.012,0.2559,0.172223,33.789,-440.329704,-440.320777,-440.319833,-440.363569,9
93788,CC1CCC(O)C(=N)O1,3.5977,76.56,-0.2576,0.0246,0.2822,0.171828,33.821,-440.314451,-440.305583,-440.304639,-440.348105,9
93789,CC1CCC(O)C(=O)C1,1.6701,78.8,-0.2315,-0.0181,0.2134,0.18302,34.848,-424.267032,-424.257952,-424.257008,-424.300685,9
93790,CC1CCC(O)C(=O)N1,4.5825,75.52,-0.2548,0.0261,0.2809,0.172275,34.006,-440.340117,-440.331165,-440.330221,-440.373942,9
93791,CC1CCC(O)C(=O)O1,4.0715,71.61,-0.2699,0.0069,0.2767,0.15965,32.88,-460.214959,-460.206215,-460.205271,-460.248548,9
93792,CC1CCC(O)CC1=O,2.6073,78.2,-0.2355,-0.0101,0.2254,0.182861,34.834,-424.270897,-424.261824,-424.260879,-424.304481,9
93793,CC1CCN(C)C(=O)C1,3.69,83.87,-0.2313,0.0348,0.2661,0.195487,35.094,-404.407918,-404.398551,-404.397607,-404.44197,9
93794,CC1CCN(C)C(=O)N1,4.0313,80.87,-0.2248,0.0595,0.2844,0.18425,34.702,-420.469179,-420.459825,-420.458881,-420.503345,9
93795,CC1CCN(C)C(=O)O1,4.9346,76.99,-0.2381,0.0563,0.2944,0.171644,33.458,-440.345148,-440.336008,-440.335064,-440.379209,9
93796,CC1CCN(C)CC1=O,2.9632,83.49,-0.2175,-0.0126,0.2048,0.19445,35.192,-404.375571,-404.366305,-404.365361,-404.409374,9
93797,CC1CNC(C)C(=N)O1,2.9353,80.41,-0.2261,0.0233,0.2493,0.183853,34.787,-420.422376,-420.413229,-420.412285,-420.456269,9
93798,CC1CNC(C)C(=O)N1,3.7258,79.45,-0.2132,0.0323,0.2455,0.184531,34.896,-420.450917,-420.441779,-420.440835,-420.484743,9
93799,CC1CNC(C)C(=O)O1,3.8558,75.42,-0.225,0.0139,0.2389,0.171605,33.913,-440.324101,-440.315081,-440.314137,-440.357976,9
93800,CC1COC(C)C(=N)O1,2.8729,77.0,-0.2498,0.0217,0.2716,0.170901,34.006,-440.302612,-440.293552,-440.292607,-440.336621,9
93801,CC1COC(C)C(=O)C1,2.7669,78.66,-0.23,-0.018,0.212,0.182023,34.938,-424.259257,-424.249994,-424.24905,-424.293205,9
93802,CC1COC(C)C(=O)N1,3.3983,76.08,-0.2337,0.028,0.2618,0.171512,33.983,-440.332793,-440.323805,-440.32286,-440.366521,9
93803,CC1COC(C)C(=O)O1,3.4775,72.14,-0.2518,0.0089,0.2606,0.158643,33.099,-460.204881,-460.195972,-460.195028,-460.238653,9
93804,CC1NCC(O)CC1=O,3.8341,75.14,-0.2344,-0.0186,0.2158,0.171788,33.747,-440.310059,-440.301316,-440.300372,-440.343441,9
93805,CC1OCC(C)C(=N)O1,2.0798,76.86,-0.2604,0.018,0.2784,0.171169,33.695,-440.312562,-440.30361,-440.302665,-440.346196,9
93806,CC1OCC(C)C(=O)O1,3.4076,72.05,-0.2623,0.0079,0.2702,0.158903,32.8,-460.213491,-460.204645,-460.203701,-460.247258,9
93807,CC1OCC(N)C(=O)O1,2.679,68.31,-0.2519,0.0072,0.259,0.148,32.547,-476.257101,-476.24822,-476.247275,-476.290801,9
93808,CC1OCC(O)C(=N)O1,2.6556,69.72,-0.266,0.0152,0.2812,0.147633,32.291,-476.238398,-476.229815,-476.228871,-476.271677,9
93809,CC1OCC(O)C(=O)O1,3.1773,64.89,-0.2796,-0.0027,0.2768,0.135381,31.377,-496.138185,-496.129717,-496.128773,-496.171457,9
93810,CC1OCC(O)CC1=O,2.8194,71.58,-0.2389,-0.0277,0.2112,0.158698,33.232,-460.187368,-460.178588,-460.177643,-460.220968,9
93811,CN1CCC(O)C(=O)C1,3.2121,76.28,-0.2269,-0.0279,0.199,0.171327,33.434,-440.303072,-440.294359,-440.293415,-440.336239,9
93812,CN1CCC(O)CC1=O,2.5943,76.59,-0.2358,0.0295,0.2653,0.171988,33.892,-440.332029,-440.322924,-440.32198,-440.365857,9
93813,CN1CCN(C(=O)C1)C,3.6707,81.32,-0.2217,0.0337,0.2553,0.183832,34.032,-420.438995,-420.429821,-420.428877,-420.472795,9
93814,OC1CCC(O)C(=O)C1,0.3084,71.69,-0.2367,-0.0243,0.2124,0.159412,33.678,-460.191124,-460.182293,-460.181349,-460.224582,9
93815,CC1=CC(O)CCC1O,0.5028,81.01,-0.2447,0.0066,0.2513,0.182624,36.068,-424.244435,-424.235078,-424.234134,-424.278113,9
93816,CC1CCC(C)C(C)=C1,0.2421,95.81,-0.2262,0.0323,0.2585,0.229639,38.424,-352.393164,-352.383308,-352.382364,-352.427294,9
93817,CC1CCC(O)C(C)=C1,1.5064,88.61,-0.238,0.0196,0.2576,0.206094,37.243,-388.32046,-388.310852,-388.309908,-388.354354,9
93818,CC1CCC(O)C=C1C,2.0722,88.27,-0.2382,0.0165,0.2547,0.206265,37.177,-388.318025,-388.308482,-388.307538,-388.351886,9
93819,CC1COC(C)C(C)=C1,1.1108,89.05,-0.2339,0.0262,0.2601,0.205487,36.917,-388.31417,-388.304571,-388.303627,-388.348087,9
93820,CC1OCC(C)C(C)=C1,1.2334,89.05,-0.2336,0.026,0.2595,0.205284,37.011,-388.315335,-388.305653,-388.304709,-388.349358,9
93821,CC1OCC(O)C(C)=C1,1.7482,81.75,-0.24,0.0149,0.2549,0.182056,35.559,-424.241947,-424.232635,-424.231691,-424.275656,9
93822,CC1OCC(O)C=C1C,2.249,81.4,-0.2386,0.0129,0.2515,0.182215,35.521,-424.239634,-424.230375,-424.22943,-424.273314,9
93823,CC1CC(C)C(C)CO1,1.1823,88.89,-0.2417,0.08,0.3217,0.229465,38.247,-389.518831,-389.509067,-389.508122,-389.552639,9
93824,CC1CC(C)C(O)CO1,1.814,81.74,-0.246,0.0753,0.3213,0.206259,36.72,-425.44841,-425.439054,-425.43811,-425.481844,9
93825,CC1CC(O)C(C)CO1,1.7549,81.79,-0.2477,0.0754,0.3231,0.20592,37.073,-425.444936,-425.435396,-425.434452,-425.478563,9
93826,CC1CC(O)C(O)CO1,1.8539,74.26,-0.2533,0.0702,0.3235,0.183337,34.955,-461.375923,-461.367066,-461.366122,-461.408957,9
93827,CC1CC(O)CCC1O,1.9912,81.13,-0.2588,0.061,0.3198,0.206466,37.406,-425.449255,-425.439742,-425.438798,-425.482787,9
93828,CC1CC(O)COC1C,0.2715,81.22,-0.2393,0.0724,0.3117,0.206121,37.165,-425.439655,-425.430145,-425.429201,-425.473209,9
93829,CC1CCC(C)C(C)C1,0.1463,95.42,-0.283,0.0766,0.3595,0.253502,39.787,-353.595858,-353.585868,-353.584924,-353.62978,9
93830,CC1CCC(C)C(C)O1,1.0581,88.93,-0.24,0.0802,0.3201,0.22924,38.409,-389.522906,-389.51311,-389.512166,-389.556731,9
93831,CC1CCC(C)C(O)C1,1.3925,88.24,-0.2575,0.0739,0.3314,0.229944,38.649,-389.522535,-389.512745,-389.5118,-389.556307,9
93832,CC1CCC(O)C(C)C1,1.6276,88.34,-0.2561,0.0611,0.3172,0.229848,38.671,-389.524567,-389.514759,-389.513815,-389.558353,9
93833,CC1CCC(O)C(C)O1,1.823,81.82,-0.244,0.0759,0.3199,0.20595,36.941,-425.452197,-425.442773,-425.441828,-425.485693,9
93834,CC1CCC(O)C(O)C1,2.5534,80.85,-0.2497,0.0532,0.3029,0.20686,36.952,-425.452672,-425.443393,-425.442449,-425.485977,9
93835,CC1CCC(O)CC1C,1.4569,88.17,-0.2572,0.0738,0.3309,0.230249,38.475,-389.520616,-389.510951,-389.510007,-389.554223,9
93836,CC1CCC(O)CC1O,3.078,80.81,-0.245,0.0552,0.3002,0.207471,36.46,-425.454118,-425.445074,-425.44413,-425.487043,9
93837,CC1COC(C)C(C)C1,1.2402,88.45,-0.2387,0.0772,0.3159,0.229544,38.391,-389.516128,-389.506338,-389.505393,-389.549931,9
93838,CC1COC(C)C(C)O1,0.3079,82.02,-0.2294,0.086,0.3154,0.205242,37.015,-425.441552,-425.43196,-425.431016,-425.475251,9
93839,CC1COC(C)C(O)C1,0.3059,81.29,-0.2388,0.0691,0.3079,0.206017,37.21,-425.441213,-425.431643,-425.430699,-425.474878,9
93840,CC1OCC(C)C(C)O1,1.4813,81.97,-0.2524,0.0841,0.3365,0.205344,36.752,-425.451066,-425.441507,-425.440563,-425.484778,9
93841,CC1OCC(O)C(C)O1,1.8157,74.9,-0.2466,0.0832,0.3298,0.182053,35.337,-461.379718,-461.370525,-461.369581,-461.413066,9
93842,CC1OCC(O)CC1O,2.3872,73.96,-0.2454,0.067,0.3124,0.183468,34.771,-461.373359,-461.364542,-461.363598,-461.40621,9
93843,OC1CCC(O)C(O)C1,3.6111,73.98,-0.2545,0.0565,0.311,0.183322,35.882,-461.377279,-461.368167,-461.367223,-461.410457,9
93844,CC1(C)C(O)CCC1O,2.6162,80.56,-0.2561,0.0668,0.323,0.204705,39.201,-425.440864,-425.430619,-425.429675,-425.47515,9
93845,CC1(O)C(O)CCC1O,2.7031,73.46,-0.2524,0.064,0.3164,0.180958,38.094,-461.368931,-461.358891,-461.357947,-461.403181,9
93846,CC1CCC(C)C1(C)C,0.1101,94.55,-0.2847,0.0714,0.3562,0.251797,41.501,-353.589735,-353.579141,-353.578197,-353.624208,9
93847,CC1CCC(C)C1(C)O,1.2403,87.55,-0.2531,0.0659,0.3191,0.228298,40.32,-389.519296,-389.50896,-389.508016,-389.553562,9
93848,CC1CCC(O)C1(C)C,1.3608,87.48,-0.258,0.0698,0.3277,0.228335,40.319,-389.515761,-389.505383,-389.504439,-389.550025,9
93849,CC1CCC(O)C1(C)O,1.8459,80.06,-0.2459,0.0624,0.3083,0.20496,38.974,-425.445989,-425.435973,-425.435029,-425.479973,9
93850,CC1COC(C)C1(C)C,1.4857,87.85,-0.2373,0.0715,0.3088,0.227839,39.888,-389.514454,-389.504098,-389.503153,-389.548765,9
93851,CC1COC(C)C1(C)O,1.6006,80.64,-0.2425,0.0701,0.3127,0.204202,38.636,-425.440516,-425.430559,-425.429615,-425.474558,9
93852,CC1OCC(O)C1(C)C,1.6324,80.64,-0.2406,0.0676,0.3082,0.204424,38.543,-425.437909,-425.427887,-425.426943,-425.472027,9
93853,CC1OCC(O)C1(C)O,1.9869,73.88,-0.2433,0.0577,0.3011,0.180491,37.669,-461.366321,-461.356338,-461.355394,-461.400525,9
93854,CC1CCC(C)C11CC1,0.1843,91.47,-0.2592,0.078,0.3373,0.229929,37.455,-352.366851,-352.357423,-352.356479,-352.401189,9
93855,CC1CCC(C)C11CO1,1.7121,84.19,-0.2503,0.0706,0.3209,0.20592,35.853,-388.294371,-388.285155,-388.284211,-388.328786,9
93856,CC1CCC(O)C11CC1,1.3997,84.72,-0.2564,0.0733,0.3297,0.206419,36.238,-388.293319,-388.284098,-388.283154,-388.326985,9
93857,CC1CCC(O)C11CN1,1.5509,80.83,-0.2439,0.0652,0.309,0.195314,35.295,-404.336192,-404.327117,-404.326173,-404.369718,9
93858,CC1CCC(O)C11CO1,2.0367,77.41,-0.2473,0.0594,0.3068,0.182332,34.716,-424.218271,-424.209266,-424.208322,-424.252254,9
93859,CC1COC(C)C11CC1,1.4853,85.06,-0.2364,0.08,0.3164,0.205925,35.965,-388.291034,-388.281782,-388.280838,-388.324836,9
93860,CC1COC(C)C11CN1,2.2511,81.51,-0.2382,0.0654,0.3036,0.194708,35.033,-404.332851,-404.323723,-404.322779,-404.366738,9
93861,CC1COC(C)C11CO1,1.556,77.71,-0.2464,0.0745,0.3209,0.181901,34.335,-424.215715,-424.206659,-424.205715,-424.24979,9
93862,CC1OCC(O)C11CC1,1.6365,78.3,-0.2401,0.0713,0.3113,0.182135,34.734,-424.216266,-424.207247,-424.206302,-424.249741,9
93863,CC1OCC(O)C11CN1,2.2501,74.42,-0.2443,0.0634,0.3077,0.171021,33.788,-440.25808,-440.249224,-440.24828,-440.291474,9
93864,CC1OCC(O)C11CO1,1.5942,70.49,-0.244,0.0531,0.2972,0.158157,33.296,-460.137887,-460.12898,-460.128035,-460.17227,9
93865,OC1CCC(O)C11CC1,2.8835,77.72,-0.2443,0.0621,0.3064,0.183468,34.452,-424.224091,-424.215383,-424.214439,-424.25724,9
93866,OC1CCC(O)C11CN1,1.325,73.73,-0.2396,0.0633,0.303,0.172117,33.866,-440.263829,-440.255039,-440.254095,-440.297455,9
93867,OC1CCC(O)C11CO1,2.7893,70.89,-0.2486,0.0549,0.3034,0.158693,33.495,-460.143011,-460.134274,-460.13333,-460.176503,9
93868,CC1CCC(C)C1C#C,0.6213,90.44,-0.2562,0.0489,0.3051,0.205264,37.808,-351.149064,-351.139173,-351.138229,-351.183481,9
93869,CC1CCC(C)C1C#N,3.9243,85.18,-0.3048,0.0313,0.3361,0.195088,35.684,-367.258738,-367.249199,-367.248255,-367.293033,9
93870,CC1CCC(O)C1C#C,1.5264,82.98,-0.2523,0.0403,0.2925,0.182099,36.278,-387.075422,-387.065943,-387.064999,-387.109484,9
93871,CC1CCC(O)C1C#N,3.5088,77.75,-0.2739,0.0238,0.2977,0.17168,34.326,-403.183727,-403.174506,-403.173562,-403.217868,9
93872,CC1CCN(C)C1C#N,4.2977,83.38,-0.228,0.0317,0.2597,0.183206,34.714,-383.290547,-383.281152,-383.280208,-383.325765,9
93873,CC1COC(C)C1C#C,1.4512,83.91,-0.2412,0.0452,0.2864,0.181282,36.166,-387.071422,-387.061808,-387.060864,-387.105592,9
93874,CC1COC(C)C1C#N,2.8417,77.83,-0.267,0.0305,0.2975,0.171388,34.002,-403.176586,-403.167413,-403.166469,-403.210827,9
93875,CC1OCC(N)C1C#N,3.6543,75.06,-0.2508,0.0262,0.277,0.160087,33.711,-419.222811,-419.213617,-419.212672,-419.256902,9
93876,CC1OCC(O)C1C#C,1.8963,76.64,-0.2497,0.0357,0.2854,0.158254,34.501,-422.997393,-422.9883,-422.987356,-423.030998,9
93877,CC1OCC(O)C1C#N,4.2385,71.76,-0.27,0.0259,0.2959,0.147893,32.423,-439.10283,-439.094109,-439.093164,-439.136685,9
93878,CN1CCC(N)C1C#N,4.6857,79.85,-0.2259,0.0311,0.257,0.172404,34.347,-399.33353,-399.324275,-399.323331,-399.367742,9
93879,CN1CCC(O)C1C#N,4.1352,76.1,-0.2324,0.0215,0.2539,0.159646,33.513,-419.215025,-419.205921,-419.204977,-419.249214,9
93880,OC1CCC(O)C1C#C,1.4859,75.51,-0.2531,0.0318,0.2849,0.158664,34.944,-423.000713,-422.991522,-422.990578,-423.034727,9
93881,OC1CCC(O)C1C#N,2.6474,70.36,-0.2723,0.0161,0.2884,0.148169,33.048,-439.10774,-439.098799,-439.097855,-439.141774,9
93882,CC1CCC(C)C1C=O,2.922,85.24,-0.2407,-0.0188,0.2219,0.205426,36.612,-388.323196,-388.313351,-388.312407,-388.358072,9
93883,CC1CCC(C)N1C=O,4.0397,83.07,-0.2355,0.0285,0.264,0.194897,35.316,-404.402018,-404.392618,-404.391674,-404.436241,9
93884,CC1CCC(O)C1C=O,4.1814,78.08,-0.2382,-0.0146,0.2236,0.181686,35.488,-424.247268,-424.237578,-424.236634,-424.282213,9
93885,CC1COC(C)C1C=O,2.3827,78.71,-0.2422,-0.0241,0.2181,0.18129,35.058,-424.246716,-424.237052,-424.236107,-424.281661,9
93886,CC1OCC(O)C1C=O,3.6966,71.78,-0.2387,-0.0163,0.2224,0.157829,33.712,-460.169258,-460.159962,-460.159017,-460.204098,9
93887,CN1CCC(O)C1C=O,3.6576,75.98,-0.2345,-0.0272,0.2073,0.170419,33.963,-440.287139,-440.277903,-440.276959,-440.321488,9
93888,OC1CCC(O)C1C=O,4.7975,71.58,-0.2326,-0.0087,0.2239,0.158534,33.984,-460.172295,-460.163052,-460.162107,-460.207086,9
93889,CC1CCC(C)C2CC12,0.2504,91.53,-0.2602,0.0785,0.3387,0.23115,36.606,-352.370209,-352.361152,-352.360207,-352.403383,9
93890,CC1CCC(C)C2OC12,1.682,84.69,-0.2567,0.0826,0.3393,0.207085,34.966,-388.302332,-388.293469,-388.292525,-388.33543,9
93891,CC1CCC(O)C2CC12,1.3868,84.69,-0.2524,0.0721,0.3245,0.207648,35.252,-388.297054,-388.288313,-388.287369,-388.329957,9
93892,CC1CCC(O)C2CN12,2.0667,81.59,-0.2186,0.0685,0.2871,0.195713,34.444,-404.331924,-404.32333,-404.322385,-404.364688,9
93893,CC1CCC(O)C2NC12,2.7442,80.88,-0.2464,0.0632,0.3095,0.196983,33.855,-404.346545,-404.338167,-404.337223,-404.379173,9
93894,CC1CCC(O)C2OC12,2.4932,77.21,-0.2564,0.0771,0.3336,0.183982,33.336,-424.229278,-424.220883,-424.219939,-424.262,9
93895,CC1COC(C)C2CC12,1.2479,85.07,-0.2436,0.0809,0.3245,0.207112,34.998,-388.294029,-388.28522,-388.284276,-388.32713,9
93896,CC1COC(C)C2NC12,2.464,81.89,-0.2405,0.0692,0.3097,0.195755,34.111,-404.337011,-404.328362,-404.327418,-404.369914,9
93897,CC1COC(C)C2OC12,2.1629,78.13,-0.2533,0.0853,0.3386,0.182923,33.371,-424.221856,-424.213271,-424.212327,-424.254759,9
93898,CC1OCC(C)N2CC12,0.4752,81.92,-0.2154,0.0882,0.3036,0.195232,34.124,-404.327694,-404.319028,-404.318084,-404.360767,9
93899,CC1OCC(O)C2CC12,1.9944,77.76,-0.2403,0.0764,0.3167,0.183425,33.898,-424.220485,-424.211841,-424.210897,-424.253489,9
93900,CC1OCC(O)C2NC12,3.4186,74.47,-0.2379,0.0615,0.2993,0.172672,32.419,-440.265981,-440.257817,-440.256872,-440.298404,9
93901,CC1OCC(O)C2OC12,2.8754,70.77,-0.2486,0.0763,0.3249,0.159692,31.841,-460.148153,-460.139987,-460.139043,-460.180651,9
93902,OC1CCC(O)C2CC12,2.6437,77.66,-0.2559,0.0684,0.3244,0.184186,34.003,-424.22096,-424.212479,-424.211535,-424.253661,9
93903,OC1CCC(O)C2NC12,2.1196,73.3,-0.2534,0.0583,0.3118,0.173714,32.524,-440.272157,-440.264097,-440.263153,-440.30454,9
93904,OC1CCC(O)C2OC12,1.2564,69.74,-0.2637,0.0671,0.3307,0.160568,32.092,-460.153556,-460.145448,-460.144504,-460.186042,9
93905,CC1CC=CC(C)CO1,0.8662,87.95,-0.2328,0.0226,0.2554,0.206354,36.024,-388.303538,-388.294212,-388.293268,-388.337377,9
93906,CC1CC=CC(O)CO1,2.2484,80.54,-0.245,0.0103,0.2553,0.183066,34.626,-424.228108,-424.219088,-424.218144,-424.261861,9
93907,CC1CCC(C)C=CC1,0.2067,94.38,-0.2342,0.026,0.2602,0.230545,37.503,-352.378647,-352.36908,-352.368136,-352.412776,9
93908,CC1CCC(C)N=CO1,2.2332,83.6,-0.2375,0.0194,0.257,0.194849,35.099,-404.366933,-404.357787,-404.356842,-404.40087,9
93909,CC1CCC(O)C=CC1,1.7495,87.23,-0.2466,0.0099,0.2565,0.206916,36.409,-388.303893,-388.294413,-388.293469,-388.338293,9
93910,CC1CCC(O)CC=C1,1.1668,87.03,-0.2386,0.0209,0.2595,0.20708,36.28,-388.304445,-388.295146,-388.294202,-388.338369,9
93911,CC1COC(C)C=CC1,1.1314,88.37,-0.2373,0.0266,0.264,0.206227,36.156,-388.299086,-388.289705,-388.288761,-388.333082,9
93912,CC1OCC(C)N=CO1,1.5196,77.08,-0.2416,0.0177,0.2593,0.171211,33.296,-440.298774,-440.289976,-440.289032,-440.332204,9
93913,CC1OCC(O)CC=C1,0.5322,80.96,-0.2413,0.0236,0.2649,0.182852,34.88,-424.223664,-424.214592,-424.213648,-424.257357,9
93914,OC1CCC(O)C=CC1,2.407,79.9,-0.2495,0.0048,0.2544,0.183524,35.142,-424.229207,-424.220056,-424.219111,-424.26315,9
93915,CC(=O)C1CC(O)CO1,3.296,71.79,-0.2387,-0.0344,0.2043,0.158459,33.045,-460.186715,-460.177706,-460.176762,-460.221202,9
93916,CC(=O)C1CCC(O)C1,3.8113,78.67,-0.238,-0.005,0.233,0.181891,35.164,-424.262422,-424.252853,-424.251909,-424.298271,9
93917,CC(=O)N1CCC(O)C1,3.4809,75.93,-0.2368,0.0299,0.2667,0.170852,34.387,-440.328691,-440.31918,-440.318236,-440.36362,9
93918,CC1CC(C[NH2+]1)C([O-])=O,6.0269,74.53,-0.247,0.0301,0.2771,0.1733,32.206,-440.333911,-440.325458,-440.324514,-440.367348,9
93919,CC1CC(CO1)C(C)=O,1.913,79.22,-0.2459,-0.0141,0.2318,0.181426,34.954,-424.261604,-424.251862,-424.250918,-424.29787,9
93920,CC1CC(CO1)C(N)=O,3.2747,75.88,-0.245,0.0271,0.2721,0.171355,34.581,-440.333874,-440.324277,-440.323333,-440.370021,9
93921,CC1CCC(C1)C(C)=O,2.5338,86.1,-0.2388,-0.0053,0.2335,0.205384,36.543,-388.338989,-388.32905,-388.328106,-388.375072,9
93922,CC1CCC(C1)C(N)=O,3.2864,82.64,-0.2403,0.037,0.2773,0.194998,36.282,-404.410858,-404.400863,-404.399919,-404.448016,9
93923,CC1CCC([NH2+]1)C([O-])=O,5.4521,74.59,-0.2444,0.0223,0.2667,0.172816,32.647,-440.338394,-440.329682,-440.328738,-440.37273,9
93924,CC1CCC(O1)C(C)=O,2.9951,79.25,-0.2299,-0.0091,0.2208,0.181184,35.143,-424.262309,-424.252585,-424.251641,-424.297759,9
93925,CC1CCC(O1)C(N)=O,2.9931,74.45,-0.2293,0.0338,0.2631,0.171521,34.34,-440.339421,-440.330211,-440.329267,-440.374238,9
93926,CC1CCN(C1)C(C)=O,3.9562,83.96,-0.2286,0.0393,0.2679,0.194572,35.566,-404.406227,-404.396529,-404.395585,-404.441097,9
93927,CC1CCN(C1)C(N)=O,3.9569,80.11,-0.2258,0.0643,0.2901,0.184375,34.919,-420.468644,-420.459285,-420.45834,-420.503126,9
93928,CC1C[NH2+]C(C1)C([O-])=O,5.3503,73.95,-0.2452,0.019,0.2642,0.172979,32.518,-440.334365,-440.325697,-440.324753,-440.368662,9
93929,CC1COC(C1)C(C)=O,2.9377,78.74,-0.2303,-0.0128,0.2175,0.18124,35.066,-424.257382,-424.247637,-424.246693,-424.292866,9
93930,CC1COC(C1)C(N)=O,3.0047,74.71,-0.2303,0.035,0.2653,0.171605,34.312,-440.336065,-440.326817,-440.325872,-440.370749,9
93931,CC1COC(O1)C(C)=O,1.8277,72.02,-0.2311,-0.0184,0.2127,0.157208,33.595,-460.184765,-460.175287,-460.174342,-460.219839,9
93932,CC1COC(O1)C(N)=N,3.6702,73.73,-0.2389,0.0258,0.2647,0.159736,33.56,-456.353885,-456.344825,-456.343881,-456.388542,9
93933,CC1COC(O1)C(N)=O,4.4428,68.41,-0.2344,0.02,0.2544,0.147425,32.775,-476.25784,-476.248828,-476.247884,-476.292592,9
93934,CC1OCC(O1)C(C)=O,2.5404,72.23,-0.2418,-0.0192,0.2226,0.157142,33.523,-460.186997,-460.177483,-460.176539,-460.222435,9
93935,CC1OCC(O1)C(N)=O,2.9883,67.73,-0.2387,0.0278,0.2665,0.147422,32.82,-476.264094,-476.255097,-476.254153,-476.298594,9
93936,C[NH+]1CCC(C1)C([O-])=O,5.6936,75.47,-0.2479,0.0275,0.2754,0.172903,32.086,-440.32864,-440.320098,-440.319154,-440.362032,9
93937,NC(=O)C1CC(O)CO1,4.6522,68.43,-0.236,0.0066,0.2425,0.148735,32.133,-476.260774,-476.252187,-476.251243,-476.294738,9
93938,NC(=O)C1CCC(O)C1,4.3567,75.48,-0.241,0.035,0.276,0.17149,34.94,-440.334127,-440.324492,-440.323548,-440.370311,9
93939,NC(=O)N1CCC(O)C1,3.7903,71.43,-0.2379,0.0407,0.2786,0.161689,32.907,-456.390179,-456.381559,-456.380615,-456.423773,9
93940,[NH3+]C1CCC(C1)C([O-])=O,15.8888,77.22,-0.1519,-0.036,0.1159,0.173209,33.097,-440.254716,-440.245869,-440.244925,-440.288747,9
93941,[NH3+]C1COC(C1)C([O-])=O,16.4317,70.23,-0.1602,-0.0254,0.1347,0.14939,30.793,-476.174324,-476.166213,-476.165268,-476.207561,9
93942,OC1C[NH2+]C(C1)C([O-])=O,4.5664,66.97,-0.2487,0.0174,0.2661,0.149574,31.148,-476.260934,-476.252633,-476.251689,-476.294548,9
93943,CC1CC(CO1)C1CC1,1.3953,86.07,-0.2434,0.0865,0.3299,0.206691,34.848,-388.290665,-388.281451,-388.280507,-388.32617,9
93944,CC1CC(CO1)C1CO1,1.8383,78.3,-0.2462,0.0854,0.3315,0.183135,32.915,-424.211839,-424.203006,-424.202062,-424.246391,9
93945,CC1CC(CO1)N1CC1,2.1166,83.21,-0.2364,0.0851,0.3216,0.194612,33.874,-404.326381,-404.317333,-404.316389,-404.361091,9
93946,CC1CCC(C1)C1CC1,0.1239,93.15,-0.2647,0.0858,0.3505,0.230455,36.523,-352.366946,-352.357493,-352.356549,-352.402266,9
93947,CC1CCC(C1)C1CO1,1.8251,85.98,-0.2598,0.0812,0.341,0.206627,34.719,-388.29008,-388.280891,-388.279947,-388.325249,9
93948,CC1CCC(O1)C1CC1,1.4022,85.96,-0.2366,0.0826,0.3192,0.206498,34.961,-388.293372,-388.284192,-388.283248,-388.328155,9
93949,CC1CCC(O1)C1CN1,2.2986,81.24,-0.2362,0.0698,0.3061,0.195734,33.723,-404.334882,-404.325912,-404.324968,-404.36992,9
93950,CC1CCC(O1)C1CO1,1.3129,78.34,-0.2418,0.0853,0.3271,0.182907,33.002,-424.218396,-424.2096,-424.208656,-424.252494,9
93951,CC1COC(C1)C1CC1,1.4698,85.6,-0.2449,0.085,0.3299,0.206885,34.694,-388.290589,-388.281465,-388.280521,-388.325572,9
93952,CC1COC(C1)C1CN1,1.8497,82.81,-0.2394,0.0786,0.318,0.195441,33.891,-404.330093,-404.321039,-404.320095,-404.36479,9
93953,CC1COC(C1)C1CO1,1.511,78.98,-0.2473,0.0808,0.3281,0.18259,33.198,-424.212176,-424.203181,-424.202237,-424.246861,9
93954,CC1COC(O1)C1CC1,1.0917,78.34,-0.2477,0.0872,0.3349,0.182695,33.192,-424.219423,-424.210482,-424.209538,-424.25406,9
93955,CC1COC(O1)C1CN1,2.9102,74.73,-0.2401,0.0821,0.3222,0.171749,32.153,-440.260415,-440.251668,-440.250723,-440.294894,9
93956,CC1COC(O1)C1CO1,2.8662,70.83,-0.2492,0.0838,0.333,0.158795,31.412,-460.138321,-460.129731,-460.128787,-460.172439,9
93957,CC1OCC(O1)C1CC1,0.9357,79.03,-0.2438,0.0947,0.3385,0.182454,33.357,-424.220106,-424.211084,-424.21014,-424.255258,9
93958,CC1OCC(O1)C1CN1,2.2435,74.28,-0.2411,0.077,0.3181,0.171809,32.053,-440.259992,-440.251328,-440.250384,-440.294328,9
93959,CC1OCC(O1)C1CO1,1.5381,71.21,-0.2538,0.0846,0.3384,0.158988,31.357,-460.143515,-460.134965,-460.13402,-460.177401,9
93960,OC1CCC(C1)C1CC1,1.3909,85.54,-0.2571,0.076,0.3331,0.207088,35.183,-388.292052,-388.282897,-388.281953,-388.326618,9
93961,OC1CCC(C1)C1CO1,3.0144,78.49,-0.2595,0.0702,0.3297,0.183047,33.451,-424.214867,-424.205881,-424.204936,-424.250115,9
93962,OC1CCC(C1)N1CC1,1.0746,82.57,-0.2271,0.0731,0.3002,0.195382,34.113,-404.327433,-404.318487,-404.317543,-404.362065,9
93963,OC1COC(C1)C1CC1,1.173,77.67,-0.2486,0.0727,0.3213,0.183429,33.352,-424.214738,-424.206017,-424.205073,-424.248627,9
93964,OC1COC(C1)C1CN1,0.367,74.97,-0.2439,0.0692,0.3132,0.172164,32.418,-440.253762,-440.245137,-440.244192,-440.287922,9
93965,OC1COC(C1)C1CO1,1.8161,70.51,-0.2494,0.0726,0.322,0.159772,31.401,-460.136567,-460.128226,-460.127282,-460.170182,9
93966,CC1=C(CCC1O)C=O,3.9878,81.76,-0.2437,-0.0534,0.1903,0.15804,34.13,-423.059565,-423.050185,-423.049241,-423.093754,9
93967,CC1CCC(C=O)=C1C,3.872,89.25,-0.2403,-0.0483,0.192,0.181739,35.193,-387.136049,-387.126538,-387.125594,-387.170299,9
93968,CC1CCC(C=O)=C1N,5.4578,87.02,-0.2098,-0.0278,0.1819,0.171211,34.973,-403.193638,-403.184367,-403.183423,-403.22744,9
93969,CC1OCC(C=O)=C1C,3.872,82.4,-0.2428,-0.0593,0.1835,0.157341,33.777,-423.056312,-423.046857,-423.045913,-423.09091,9
93970,CC1OCC(C=O)=C1N,5.5085,80.05,-0.2205,-0.0375,0.183,0.146753,33.657,-439.112331,-439.103083,-439.102139,-439.146495,9
93971,CC1=C(CCN1C)C=O,5.8526,90.75,-0.1943,-0.0227,0.1716,0.170516,34.338,-403.185214,-403.17566,-403.174716,-403.21961,9
93972,NC1=C(CCC1O)C=O,4.1879,79.51,-0.2157,-0.0338,0.1819,0.148063,33.4,-439.120747,-439.1119,-439.110956,-439.154159,9
93973,CC1CC=C(CO1)C=O,3.6962,81.25,-0.2492,-0.0555,0.1937,0.158841,32.355,-423.056388,-423.047731,-423.046787,-423.08976,9
93974,CC1CCC(C=O)=CC1,3.5226,87.97,-0.2455,-0.0472,0.1982,0.183129,33.738,-387.138325,-387.129478,-387.128534,-387.17182,9
93975,CC1CCC(C=O)=CN1,6.0107,88.01,-0.205,-0.0166,0.1884,0.172173,33.574,-403.195899,-403.187019,-403.186075,-403.229428,9
93976,CC1CNC(C=O)=NC1,3.0914,79.85,-0.2264,-0.0564,0.17,0.160179,32.689,-419.24376,-419.234875,-419.233931,-419.277683,9
93977,CC1COC(C=O)=NC1,4.142,75.82,-0.2547,-0.0607,0.194,0.14772,31.352,-439.112812,-439.104217,-439.103273,-439.146297,9
93978,OC1CCC(C=O)=CC1,3.6614,80.58,-0.2493,-0.0517,0.1976,0.159642,32.536,-423.062105,-423.05352,-423.052575,-423.095375,9
93979,OC1CNC(C=O)=NC1,2.3069,72.51,-0.2313,-0.0608,0.1705,0.136697,31.48,-455.166376,-455.15776,-455.156816,-455.199984,9
93980,OC1COC(C=O)=NC1,3.5217,68.67,-0.259,-0.0648,0.1941,0.124119,30.204,-475.034241,-475.025888,-475.024944,-475.067513,9
93981,CC1CCC(C=O)C1=O,2.7504,75.87,-0.2448,-0.0371,0.2076,0.15838,32.709,-423.075873,-423.06689,-423.065945,-423.11044,9
93982,CC1CCN(C=N)C1=O,5.1969,79.1,-0.2333,-0.0135,0.2198,0.160412,32.427,-419.255351,-419.24639,-419.245446,-419.289531,9
93983,CC1CCN(C=O)C1=N,4.9276,77.74,-0.2465,-0.0221,0.2243,0.160971,32.027,-419.261633,-419.253007,-419.252063,-419.295056,9
93984,CC1CCN(C=O)C1=O,5.8973,74.34,-0.2455,-0.0302,0.2152,0.147815,31.592,-439.157427,-439.148673,-439.147729,-439.191218,9
93985,CC1C[NH2+][C-](C=O)C1=O,10.3956,79.19,-0.1998,-0.0072,0.1926,0.148251,31.955,-439.076838,-439.068007,-439.067062,-439.110765,9
93986,CC1COC(C=O)C1=O,2.1595,69.23,-0.2457,-0.0521,0.1936,0.13413,31.236,-458.991445,-458.982714,-458.981769,-459.025411,9
93987,CC1[NH2+]C[C-](C=O)C1=O,11.7378,81.87,-0.1832,-0.0055,0.1777,0.148178,31.96,-439.073359,-439.064663,-439.063719,-439.106887,9
93988,CN1CCC(C=O)C1=O,3.1347,73.79,-0.2462,-0.0316,0.2146,0.147803,31.496,-439.145474,-439.136493,-439.135549,-439.180078,9
93989,CN1CCN(C=N)C1=O,5.6548,77.72,-0.2308,0.0069,0.2378,0.149077,31.542,-435.311575,-435.3026,-435.301656,-435.345722,9
93990,CN1CCN(C=O)C1=N,5.4311,76.29,-0.2253,-0.0086,0.2168,0.149349,31.312,-435.312028,-435.303321,-435.302377,-435.345615,9
93991,CN1CCN(C1=O)C=O,6.6503,72.57,-0.2462,-0.0083,0.2379,0.13679,30.568,-455.212771,-455.203996,-455.203052,-455.246695,9
93992,NC1CCN(C=O)C1=O,4.876,70.64,-0.2381,-0.0348,0.2033,0.137147,31.076,-455.200392,-455.191774,-455.19083,-455.23401,9
93993,OC1CCN(C=N)C1=O,4.8514,72.24,-0.2487,-0.0256,0.2231,0.136999,30.885,-455.181804,-455.173351,-455.172407,-455.215257,9
93994,OC1CCN(C=O)C1=N,4.0833,70.93,-0.261,-0.033,0.228,0.137447,30.566,-455.188909,-455.180712,-455.179768,-455.221827,9
93995,OC1CCN(C=O)C1=O,4.8805,67.08,-0.258,-0.0429,0.2151,0.124529,30.019,-475.080667,-475.07238,-475.071436,-475.113909,9
93996,OC1C[NH2+][C-](C=O)C1=O,9.2344,72.12,-0.2148,-0.0201,0.1947,0.12524,29.955,-475.005703,-474.997535,-474.996591,-475.03883,9
93997,OC1COC(C=O)C1=O,2.0983,62.44,-0.2566,-0.062,0.1946,0.110516,29.859,-494.911356,-494.902987,-494.902043,-494.944956,9
93998,CC1C(O)CCC1C=O,4.1868,78.44,-0.2365,-0.011,0.2255,0.181973,35.217,-424.251881,-424.242386,-424.241442,-424.286573,9
93999,CC1C(O)CCN1C=O,4.139,76.41,-0.2378,0.0277,0.2655,0.171308,34.181,-440.322976,-440.313688,-440.312744,-440.35726,9
94000,CC1C(O)COC1C=O,2.5555,70.94,-0.2497,-0.051,0.1987,0.158753,32.942,-460.172155,-460.163224,-460.16228,-460.205805,9
94001,CC1CCC(C=O)C1C,2.8885,84.88,-0.2426,-0.021,0.2216,0.205497,36.455,-388.320508,-388.310767,-388.309823,-388.355636,9
94002,CC1CCC(C=O)C1O,2.9774,77.37,-0.2535,-0.0363,0.2172,0.182874,34.357,-424.252926,-424.243903,-424.242959,-424.286871,9
94003,CC1CCN(C=O)C1C,4.3223,83.55,-0.2348,0.0308,0.2656,0.194966,35.298,-404.399077,-404.389636,-404.388692,-404.433381,9
94004,CC1COC(C=O)C1C,3.1032,77.42,-0.2365,-0.0274,0.2091,0.181792,34.656,-424.240926,-424.23154,-424.230596,-424.275313,9
94005,CC1COC(C=O)C1O,4.6851,71.44,-0.2354,-0.0118,0.2237,0.158049,33.414,-460.1686,-460.159481,-460.158537,-460.203242,9
94006,CC1OCC(C=O)C1C,1.7434,78.18,-0.2512,-0.0284,0.2227,0.181473,34.958,-424.244114,-424.234595,-424.233651,-424.278905,9
94007,CC1OCC(C=O)C1O,3.082,72.67,-0.2478,-0.0242,0.2237,0.157706,33.743,-460.172906,-460.163452,-460.162508,-460.208174,9
94008,OC1CCC(C=O)C1O,3.1219,71.62,-0.2428,-0.0199,0.2229,0.158835,33.511,-460.177169,-460.167875,-460.16693,-460.212612,9
94009,OC1COC(C=O)C1O,2.1668,63.6,-0.2584,-0.0482,0.2102,0.13566,30.841,-496.100726,-496.092447,-496.091503,-496.133816,9
94010,CC1CCC(C=O)C=C1,3.0637,85.92,-0.2366,-0.0269,0.2097,0.182822,33.888,-387.122744,-387.113734,-387.11279,-387.156989,9
94011,CC1CCN(C=O)C=C1,3.8943,85.84,-0.2153,-0.0026,0.2127,0.172747,32.524,-403.200147,-403.191635,-403.190691,-403.233316,9
94012,CC1COC(C=O)C=C1,2.7736,78.28,-0.2359,-0.0277,0.2081,0.158701,32.305,-423.039021,-423.030406,-423.029462,-423.072451,9
94013,CC1OCC(C=O)C=C1,3.0557,79.23,-0.2389,-0.0299,0.209,0.158738,32.338,-423.043425,-423.034723,-423.033779,-423.077225,9
94014,OC1CCC(C=O)C=C1,3.0648,78.42,-0.2414,-0.0311,0.2102,0.159171,32.771,-423.044956,-423.036138,-423.035194,-423.079087,9
94015,OC1CCN(C=O)C=C1,2.485,78.25,-0.2237,-0.0136,0.2101,0.149266,31.301,-439.123834,-439.115598,-439.114654,-439.156762,9
94016,OC1COC(C=O)C=C1,3.7716,70.57,-0.2465,-0.0501,0.1964,0.135697,30.432,-458.960898,-458.952783,-458.951839,-458.993821,9
94017,CC1CCC(C=C1)C#C,0.8891,91.27,-0.242,0.0176,0.2596,0.182752,35.106,-349.944492,-349.935495,-349.934551,-349.978009,9
94018,CC1CCC(C=C1)C#N,4.4216,85.67,-0.2619,0.0001,0.2619,0.172601,32.973,-366.053361,-366.044739,-366.043795,-366.086697,9
94019,CC1CNC(C=C1)C#N,4.4801,82.02,-0.2408,-0.0039,0.237,0.161064,32.46,-382.086964,-382.078402,-382.077458,-382.120341,9
94020,CC1COC(C=C1)C#C,1.5646,84.37,-0.25,0.0107,0.2607,0.1584,33.621,-385.857639,-385.848859,-385.847915,-385.891049,9
94021,CC1COC(C=C1)C#N,5.0201,78.83,-0.2718,-0.0078,0.264,0.148125,31.583,-401.964012,-401.955581,-401.954637,-401.997271,9
94022,CC1OCC(C=C1)C#C,0.8924,84.47,-0.2475,0.0105,0.2581,0.158678,33.576,-385.864319,-385.855582,-385.854637,-385.897628,9
94023,CC1OCC(C=C1)C#N,3.7907,79.0,-0.2705,-0.0077,0.2628,0.148405,31.517,-401.971959,-401.963577,-401.962633,-402.005097,9
94024,OC1CCC(C=C1)C#C,1.2282,83.52,-0.249,0.0047,0.2537,0.159342,33.852,-385.868495,-385.859789,-385.858844,-385.901747,9
94025,OC1CCC(C=C1)C#N,3.568,78.1,-0.2703,-0.0069,0.2634,0.148913,31.865,-401.975429,-401.966997,-401.966053,-402.008642,9
94026,OC1CNC(C=C1)C#N,3.9218,74.55,-0.245,-0.01,0.235,0.13729,31.416,-418.008605,-418.000203,-417.999259,-418.041894,9
94027,OC1COC(C=C1)C#C,1.9002,76.75,-0.2534,0.0045,0.2579,0.134665,32.565,-421.778961,-421.770322,-421.769378,-421.812331,9
94028,OC1COC(C=C1)C#N,4.4015,71.33,-0.2757,-0.0141,0.2616,0.12438,30.526,-437.884816,-437.876537,-437.875593,-437.91802,9
94029,CC1CCC(CC#C)=C1,0.5235,91.32,-0.2339,0.0217,0.2555,0.181645,35.701,-349.944116,-349.934613,-349.933668,-349.97888,9
94030,CC1CCC(CC#N)=C1,3.9255,86.21,-0.2498,0.004,0.2539,0.171438,33.583,-366.052867,-366.043732,-366.042787,-366.087512,9
94031,CC1COC(CC#C)=N1,1.3715,78.77,-0.247,0.0181,0.2651,0.146655,32.959,-401.938482,-401.929343,-401.928399,-401.973532,9
94032,CC1COC(CC#N)=N1,4.0371,73.94,-0.2621,-0.0009,0.2612,0.136401,30.88,-418.045499,-418.036743,-418.035799,-418.080316,9
94033,CC1OCC(CC#C)=C1,1.5399,84.36,-0.231,0.0121,0.2431,0.157352,34.215,-385.864661,-385.855303,-385.854359,-385.89956,9
94034,CC1OCC(CC#N)=C1,4.0219,79.34,-0.2442,-0.0061,0.238,0.14709,32.124,-401.972147,-401.963151,-401.962207,-402.00692,9
94035,OC1CCC(CC#C)=C1,1.5053,83.47,-0.2481,0.0077,0.2558,0.158308,34.405,-385.868706,-385.859468,-385.858524,-385.903404,9
94036,OC1CCC(CC#N)=C1,2.869,78.41,-0.263,-0.0095,0.2536,0.148077,32.296,-401.976651,-401.967778,-401.966834,-402.011215,9
94037,CC1CC(CC#C)CO1,1.5435,84.7,-0.2409,0.0512,0.2921,0.181477,35.533,-387.071112,-387.061458,-387.060514,-387.106429,9
94038,CC1CC(CC#N)CO1,4.2166,79.68,-0.2526,0.0304,0.283,0.171277,33.415,-403.179206,-403.169909,-403.168965,-403.214507,9
94039,CC1CCC(CC#C)C1,0.7776,91.54,-0.2568,0.058,0.3149,0.20554,37.1,-351.147866,-351.138004,-351.13706,-351.183259,9
94040,CC1CCC(CC#C)O1,1.8529,84.86,-0.2483,0.0561,0.3044,0.181489,35.556,-387.074475,-387.064871,-387.063927,-387.10983,9
94041,CC1CCC(CC#N)C1,4.1363,86.45,-0.3116,0.038,0.3497,0.195427,34.948,-367.25712,-367.247647,-367.246703,-367.292306,9
94042,CC1CCC(CC#N)O1,5.1761,79.83,-0.266,0.0358,0.3018,0.171356,33.427,-403.183281,-403.174064,-403.173119,-403.218345,9
94043,CC1CCN(CC#N)C1,3.3311,82.94,-0.2286,0.0285,0.2571,0.18381,34.015,-383.290235,-383.280925,-383.279981,-383.325664,9
94044,CC1COC(CC#C)C1,2.2668,85.07,-0.2404,0.0579,0.2983,0.181446,35.566,-387.069962,-387.060332,-387.059388,-387.105246,9
94045,CC1COC(CC#C)O1,1.8621,78.06,-0.2491,0.0557,0.3048,0.157417,33.944,-423.000616,-422.991196,-422.990252,-423.035995,9
94046,CC1COC(CC#N)C1,5.6717,79.94,-0.2587,0.0374,0.2961,0.171316,33.419,-403.178796,-403.169552,-403.168608,-403.21388,9
94047,CC1COC(CC#N)O1,5.2121,73.05,-0.2699,0.0341,0.3041,0.147177,31.875,-439.108522,-439.099479,-439.098535,-439.143686,9
94048,CC1OCC(CC#C)O1,0.8808,77.78,-0.2583,0.0502,0.3085,0.157497,33.907,-423.000264,-422.990901,-422.989957,-423.035382,9
94049,CC1OCC(CC#N)O1,4.3374,72.52,-0.2726,0.0324,0.305,0.147451,31.707,-439.108595,-439.09977,-439.098826,-439.14313,9
94050,OC1CCC(CC#C)C1,1.8918,83.68,-0.2527,0.0589,0.3117,0.182394,35.589,-387.072851,-387.063508,-387.062564,-387.107418,9
94051,OC1CCC(CC#N)C1,4.8181,78.54,-0.2787,0.0404,0.3191,0.172278,33.422,-403.182683,-403.173737,-403.172792,-403.216963,9
94052,OC1CCN(CC#N)C1,5.2067,75.38,-0.2309,0.0282,0.259,0.160348,32.636,-419.209084,-419.200224,-419.19928,-419.243482,9
94053,OC1COC(CC#C)C1,2.5224,77.38,-0.2403,0.0591,0.2994,0.158059,34.134,-422.993743,-422.98456,-422.983616,-423.02815,9
94054,OC1COC(CC#N)C1,5.8883,72.25,-0.2617,0.0408,0.3025,0.147973,31.937,-439.103282,-439.094524,-439.09358,-439.137435,9
94055,CC1CCC(CC1)C#C,0.8243,92.21,-0.2549,0.0615,0.3165,0.206379,36.701,-351.156085,-351.14677,-351.145826,-351.189694,9
94056,CC1CCC(CC1)C#N,4.3237,86.72,-0.3036,0.0426,0.3462,0.196253,34.57,-367.265328,-367.256384,-367.25544,-367.298753,9
94057,CC1CCC(CO1)C#C,1.1281,85.56,-0.2446,0.0548,0.2994,0.182536,35.111,-387.077063,-387.068025,-387.06708,-387.11047,9
94058,CC1CCC(CO1)C#N,3.9284,80.21,-0.2659,0.0346,0.3005,0.172316,33.034,-403.185137,-403.176458,-403.175514,-403.218367,9
94059,CC1CCC(NC1)C#N,4.6182,83.34,-0.2368,0.0293,0.2661,0.184772,34.042,-383.299665,-383.290811,-383.289867,-383.333012,9
94060,CC1CCC(OC1)C#C,1.6544,85.5,-0.2462,0.0405,0.2868,0.182286,35.122,-387.07069,-387.061635,-387.060691,-387.104098,9
94061,CC1CCC(OC1)C#N,5.0326,80.06,-0.2696,0.0194,0.289,0.172032,33.084,-403.177362,-403.168657,-403.167713,-403.2106,9
94062,CC1CNC(CN1)C#N,4.3132,80.61,-0.2159,0.0257,0.2416,0.173426,33.487,-399.338,-399.329259,-399.328315,-399.371245,9
94063,CC1CNC(CO1)C#N,3.9672,76.96,-0.2347,0.0212,0.2558,0.16079,32.497,-419.218441,-419.20985,-419.208906,-419.251588,9
94064,CC1COC(CN1)C#N,4.8316,77.36,-0.2321,0.0153,0.2474,0.160652,32.54,-419.215375,-419.20678,-419.205836,-419.248513,9
94065,CC1COC(CO1)C#C,0.5795,78.96,-0.2377,0.0317,0.2694,0.158328,33.58,-422.989912,-422.981114,-422.98017,-423.02314,9
94066,CC1COC(CO1)C#N,4.2372,73.64,-0.2587,0.0095,0.2683,0.147974,31.6,-439.095177,-439.086716,-439.085772,-439.128241,9
94067,CC1COC(OC1)C#C,2.0262,78.26,-0.2618,0.0367,0.2985,0.158443,33.379,-422.990798,-422.98205,-422.981106,-423.023969,9
94068,CC1COC(OC1)C#N,5.755,72.9,-0.2838,0.0152,0.299,0.14809,31.429,-439.095142,-439.086725,-439.085781,-439.12815,9
94069,CC1OCC(CO1)C#C,1.0521,78.41,-0.2524,0.0453,0.2977,0.158791,33.397,-423.003151,-422.994417,-422.993473,-423.036326,9
94070,CC1OCC(CO1)C#N,2.9024,73.24,-0.2789,0.024,0.3029,0.148486,31.365,-439.109839,-439.101455,-439.100511,-439.142837,9
94071,OC1CCC(CC1)C#C,1.2289,84.75,-0.2583,0.058,0.3163,0.182972,35.457,-387.080622,-387.071583,-387.070638,-387.113997,9
94072,OC1CCC(CC1)C#N,3.7641,79.38,-0.2753,0.039,0.3143,0.172818,33.329,-403.18947,-403.180806,-403.179861,-403.222655,9
94073,OC1CCC(NC1)C#N,3.9033,76.0,-0.2387,0.025,0.2637,0.161309,32.812,-419.223233,-419.214658,-419.213714,-419.256338,9
94074,OC1CCC(OC1)C#C,0.5921,78.09,-0.2472,0.0361,0.2833,0.158851,33.887,-422.993867,-422.985093,-422.984149,-423.027036,9
94075,OC1CCC(OC1)C#N,4.1342,72.77,-0.2667,0.015,0.2818,0.148547,31.874,-439.10012,-439.091684,-439.09074,-439.133132,9
94076,OC1COC(OC1)C#C,1.5789,70.92,-0.2579,0.0338,0.2917,0.134919,32.223,-458.912474,-458.903957,-458.903013,-458.94546,9
94077,OC1COC(OC1)C#N,5.1521,65.69,-0.2769,0.0123,0.2892,0.124518,30.294,-475.016368,-475.008171,-475.007226,-475.049204,9
94078,CC1CCC(CC1)C=O,2.9573,86.89,-0.2431,-0.0172,0.226,0.206473,35.422,-388.333664,-388.324354,-388.323409,-388.368009,9
94079,CC1CCC(CO1)C=O,2.951,80.4,-0.2443,-0.0262,0.2181,0.182417,33.949,-424.25304,-424.243946,-424.243002,-424.287353,9
94080,CC1CCC(OC1)C=O,2.9165,79.4,-0.2524,-0.026,0.2264,0.182054,34.039,-424.252304,-424.243182,-424.242238,-424.286474,9
94081,CC1CCN(CC1)C=O,3.9757,84.69,-0.2369,0.0332,0.2701,0.196353,33.976,-404.403711,-404.394868,-404.393923,-404.437313,9
94082,CC1CNC(CO1)C=O,1.6507,77.07,-0.2145,-0.0306,0.1839,0.171069,33.343,-440.291494,-440.28261,-440.281665,-440.325127,9
94083,CC1COC(CO1)C=O,2.6998,72.82,-0.2453,-0.0335,0.2117,0.158063,32.54,-460.170102,-460.161225,-460.16028,-460.204092,9
94084,CC1COC(OC1)C=O,3.9835,72.46,-0.2581,-0.0335,0.2247,0.158334,32.472,-460.17149,-460.162588,-460.161644,-460.205658,9
94085,CC1OCC(CO1)C=O,2.4253,73.47,-0.2551,-0.0363,0.2189,0.158604,32.281,-460.177472,-460.168677,-460.167733,-460.211527,9
94086,CN1CCN(CC1)C=O,3.8057,82.16,-0.2235,0.0315,0.255,0.184805,32.874,-420.435248,-420.426586,-420.425642,-420.4687,9
94087,OC1CCC(CC1)C=O,2.8872,79.58,-0.2468,-0.0204,0.2264,0.183026,34.202,-424.258013,-424.248966,-424.248022,-424.292144,9
94088,OC1CCC(OC1)C=O,2.6167,72.13,-0.255,-0.0293,0.2257,0.158614,32.812,-460.175214,-460.166371,-460.165427,-460.209148,9
94089,C1CN(CCC1O)C=O,4.4985,77.45,-0.2417,0.0293,0.271,0.172818,32.784,-440.327466,-440.31887,-440.317926,-440.360881,9
94090,OC1COC(OC1)C=O,3.7575,65.35,-0.2615,-0.0364,0.2251,0.134793,31.328,-496.092996,-496.08432,-496.083376,-496.126949,9
94091,CC1CCC(CC=O)=C1,2.5988,87.12,-0.2351,-0.0262,0.209,0.181604,34.461,-387.123367,-387.113839,-387.112895,-387.159099,9
94092,CC1CCC(NC=O)=C1,3.0229,86.89,-0.2126,-0.0014,0.2112,0.17182,33.475,-403.199571,-403.190528,-403.189583,-403.234,9
94093,CC1CCC(OC=O)=N1,3.982,75.65,-0.2674,-0.0237,0.2438,0.147165,31.671,-439.136884,-439.127956,-439.127012,-439.171635,9
94094,CC1CNC(NC=O)=N1,0.7146,77.21,-0.214,-0.0128,0.2012,0.149613,31.531,-435.321009,-435.312467,-435.311523,-435.354489,9
94095,CC1COC(CC=O)=N1,3.7363,74.26,-0.2506,-0.0221,0.2285,0.146363,31.919,-439.118904,-439.109685,-439.108741,-439.154886,9
94096,CC1COC(NC=O)=N1,2.2112,74.02,-0.2386,-0.0111,0.2276,0.13666,30.651,-455.192209,-455.183489,-455.182545,-455.226962,9
94097,CC1OCC(CC=O)=C1,2.8397,80.21,-0.2364,-0.034,0.2023,0.157171,33.052,-423.043701,-423.034284,-423.033339,-423.079668,9
94098,CC1OCC(NC=O)=C1,2.7989,77.78,-0.2217,-0.0098,0.2118,0.147309,32.135,-439.1194,-439.110499,-439.109555,-439.153672,9
94099,OC1CCC(CC=O)=C1,1.145,79.35,-0.2468,-0.0352,0.2116,0.158202,33.197,-423.047677,-423.038363,-423.037419,-423.083731,9
94100,OC1CCC(NC=O)=C1,2.7045,78.85,-0.2265,-0.013,0.2135,0.148435,32.195,-439.125211,-439.116449,-439.115505,-439.159484,9
94101,CC1CC(CC=O)CO1,3.1479,79.92,-0.2468,-0.0253,0.2216,0.181272,34.36,-424.248231,-424.238554,-424.23761,-424.284414,9
94102,CC1CC(CO1)NC=O,2.6938,76.84,-0.2467,0.0307,0.2773,0.171538,33.24,-440.322262,-440.313094,-440.312149,-440.35778,9
94103,CC1CC(CO1)OC=N,3.0949,78.59,-0.2539,0.0191,0.273,0.170463,33.397,-440.291759,-440.282366,-440.281422,-440.327751,9
94104,CC1CC(CO1)OC=O,3.332,73.91,-0.2616,0.0049,0.2665,0.15827,32.4,-460.195503,-460.186334,-460.18539,-460.231293,9
94105,CC1CCC(C1)NC=O,3.7995,84.42,-0.2465,0.0354,0.2818,0.195475,35.013,-404.399428,-404.389939,-404.388995,-404.435342,9
94106,CC1CCC(C1)OC=O,4.0455,80.58,-0.2735,0.0125,0.286,0.182387,33.942,-424.274185,-424.264806,-424.263862,-424.310048,9
94107,CC1CCC(CC=O)C1,2.8555,86.7,-0.2461,-0.0176,0.2285,0.205417,35.874,-388.325521,-388.315633,-388.314688,-388.361892,9
94108,CC1CCC(CC=O)O1,3.6606,79.97,-0.2435,-0.0179,0.2255,0.181434,34.382,-424.253362,-424.243684,-424.24274,-424.289749,9
94109,CC1CCC(OC=N)O1,2.8991,77.31,-0.2594,0.0267,0.286,0.171089,33.202,-440.305995,-440.29686,-440.295915,-440.340944,9
94110,CC1CCC(OC=O)O1,4.2335,72.72,-0.2688,0.0091,0.2779,0.158816,32.247,-460.208681,-460.19972,-460.198775,-460.243505,9
94111,CC1COC(C1)OC=N,2.9212,77.74,-0.2602,0.0267,0.2869,0.171114,33.21,-440.301233,-440.291993,-440.291049,-440.336201,9
94112,CC1COC(C1)OC=O,4.3314,73.03,-0.2695,0.0087,0.2783,0.158807,32.265,-460.203875,-460.194804,-460.193859,-460.238724,9
94113,CC1COC(CC=O)C1,4.016,80.08,-0.2423,-0.0166,0.2257,0.181405,34.394,-424.248958,-424.239274,-424.23833,-424.28506,9
94114,CC1COC(CC=O)O1,3.884,73.21,-0.2496,-0.0205,0.2291,0.157206,32.808,-460.17822,-460.168787,-460.167842,-460.214128,9
94115,CC1OCC(CC=O)O1,1.9984,73.02,-0.2525,-0.0264,0.2261,0.157324,32.806,-460.17866,-460.169176,-460.168232,-460.214963,9
94116,OC1CCC(C1)NC=O,4.7609,76.8,-0.2456,0.0364,0.2821,0.171849,33.744,-440.323871,-440.314579,-440.313634,-440.359793,9
94117,OC1CCC(C1)OC=N,2.8071,77.68,-0.2559,0.0226,0.2785,0.17104,33.781,-440.29332,-440.283917,-440.282973,-440.329577,9
94118,OC1CCC(C1)OC=O,3.6532,73.21,-0.2705,0.0103,0.2807,0.158818,32.781,-460.197156,-460.187976,-460.187032,-460.233223,9
94119,OC1CCC(CC=O)C1,1.8504,78.86,-0.2505,-0.0228,0.2277,0.1819,34.618,-424.248412,-424.238941,-424.237997,-424.284137,9
94120,OC1CCN(CC=O)C1,3.6105,76.66,-0.2215,-0.0224,0.1991,0.1701,33.586,-440.28406,-440.27474,-440.273796,-440.319629,9
94121,OC1COC(C1)OC=N,2.7036,70.58,-0.265,0.0235,0.2885,0.147518,31.811,-476.223298,-476.214386,-476.213442,-476.258352,9
94122,OC1COC(C1)OC=O,4.1931,65.87,-0.2719,0.0056,0.2775,0.13515,30.888,-496.125788,-496.117016,-496.116072,-496.160868,9
94123,OC1COC(CC=O)C1,4.7718,72.33,-0.237,-0.0125,0.2246,0.158111,32.916,-460.172345,-460.163169,-460.162225,-460.207396,9
94124,CC1CCC1(C#C)C#C,0.8667,87.77,-0.2517,0.0312,0.2829,0.156279,36.608,-348.678106,-348.668508,-348.667564,-348.711991,9
94125,CC1CCC1(C#C)C#N,4.144,82.29,-0.2772,0.011,0.2882,0.146032,34.472,-364.78549,-364.776232,-364.775288,-364.819276,9
94126,CC1CCC1(C#N)C#N,4.8165,77.13,-0.3192,-0.0101,0.3091,0.135748,32.406,-380.889794,-380.880902,-380.879958,-380.923394,9
94127,CC1CNC1(C#C)C#N,3.1582,79.07,-0.2578,-0.0054,0.2524,0.134705,33.673,-380.821555,-380.812461,-380.811517,-380.855167,9
94128,CC1CNC1(C#N)C#N,4.6317,73.74,-0.2774,-0.0276,0.2498,0.124292,31.706,-396.924626,-396.915852,-396.914907,-396.958142,9
94129,CC1COC1(C#C)C#C,2.0112,80.81,-0.2581,-0.0032,0.2549,0.132157,34.858,-384.594762,-384.585314,-384.584369,-384.629136,9
94130,CC1COC1(C#C)C#N,4.5393,75.35,-0.2827,-0.0243,0.2584,0.121803,32.795,-400.699484,-400.690347,-400.689403,-400.734017,9
94131,CC1COC1(C#N)C#N,5.1456,70.1,-0.3083,-0.0471,0.2611,0.111345,30.892,-416.800764,-416.791968,-416.791024,-416.834803,9
94132,CC1NCC1(C#C)C#N,3.3288,79.1,-0.249,0.0065,0.2555,0.134651,33.673,-380.824022,-380.814881,-380.813937,-380.857767,9
94133,CC1NCC1(C#N)C#N,4.834,74.0,-0.2662,-0.0152,0.2509,0.124325,31.63,-396.927553,-396.918775,-396.917831,-396.961089,9
94134,CC1OCC1(C#C)C#C,1.02,80.41,-0.2569,0.0191,0.2759,0.132267,34.864,-384.598615,-384.589198,-384.588254,-384.632755,9
94135,CC1OCC1(C#C)C#N,3.0578,75.2,-0.2746,-0.0023,0.2723,0.121964,32.764,-400.704182,-400.695114,-400.694169,-400.738139,9
94136,CC1OCC1(C#N)C#N,2.9876,70.19,-0.2932,-0.0251,0.268,0.111579,30.758,-416.806449,-416.797739,-416.796794,-416.840185,9
94137,CN1CCC1(C#C)C#C,0.8356,84.74,-0.2236,0.0147,0.2382,0.14444,35.641,-364.710139,-364.700654,-364.69971,-364.743928,9
94138,CN1CCC1(C#C)C#N,3.2068,79.5,-0.2427,-0.0044,0.2382,0.134145,33.588,-380.816813,-380.807654,-380.806709,-380.850482,9
94139,CN1CCC1(C#N)C#N,4.5118,74.11,-0.2619,-0.027,0.2349,0.123747,31.625,-396.919689,-396.910842,-396.909898,-396.953244,9
94140,NC1CCC1(C#N)C#N,5.7556,73.96,-0.2637,-0.0077,0.256,0.124742,32.202,-396.934574,-396.925746,-396.924801,-396.968055,9
94141,NC1CNC1(C#C)C#N,3.0187,76.57,-0.2504,-0.0075,0.2428,0.123899,33.249,-396.868643,-396.859658,-396.858714,-396.902293,9
94142,NC1CNC1(C#N)C#N,3.7724,71.53,-0.2677,-0.029,0.2387,0.113421,31.356,-412.972155,-412.963483,-412.962539,-413.005726,9
94143,NC1COC1(C#C)C#N,4.3226,72.72,-0.2624,-0.0263,0.2361,0.111154,32.326,-416.747235,-416.73837,-416.737426,-416.780943,9
94144,NC1COC1(C#N)C#N,6.0096,67.09,-0.2766,-0.0449,0.2317,0.10036,30.743,-432.844981,-432.836332,-432.835388,-432.87849,9
94145,OC1CCC1(C#C)C#C,1.4591,80.78,-0.25,0.0236,0.2736,0.133047,35.059,-384.605791,-384.596632,-384.595688,-384.639253,9
94146,OC1CCC1(C#C)C#N,4.5469,75.41,-0.2771,0.0035,0.2806,0.122842,32.911,-400.712164,-400.70337,-400.702426,-400.745456,9
94147,OC1CCC1(C#N)C#N,4.7081,70.37,-0.2995,-0.0165,0.2831,0.112403,30.965,-416.81529,-416.806798,-416.805854,-416.848488,9
94148,OC1CNC1(C#C)C#C,1.3536,77.64,-0.2419,0.0082,0.2501,0.121283,34.569,-400.640151,-400.630856,-400.629912,-400.674267,9
94149,OC1CNC1(C#C)C#N,3.1024,72.46,-0.2656,-0.0117,0.254,0.111072,32.42,-416.745438,-416.73657,-416.735625,-416.77911,9
94150,OC1CNC1(C#N)C#N,4.6296,67.24,-0.2854,-0.0336,0.2518,0.100671,30.415,-432.847489,-432.838974,-432.83803,-432.88102,9
94151,OC1COC1(C#C)C#C,0.8727,74.04,-0.2629,-0.0117,0.2512,0.108841,33.343,-420.520895,-420.51192,-420.510976,-420.554488,9
94152,OC1COC1(C#C)C#N,3.7317,68.83,-0.2854,-0.028,0.2574,0.098153,31.565,-436.622494,-436.613631,-436.612687,-436.656645,9
94153,OC1COC1(C#N)C#N,4.6435,63.72,-0.3091,-0.0507,0.2584,0.087747,29.587,-452.723335,-452.714861,-452.713917,-452.757082,9
94154,CC(=O)C1(C)CCC1O,3.4314,78.39,-0.2428,-0.0241,0.2186,0.180803,36.514,-424.243186,-424.233596,-424.232652,-424.277255,9
94155,CC(=O)C1(C)NCC1O,3.307,74.9,-0.2259,-0.0282,0.1978,0.168559,36.282,-440.28204,-440.272129,-440.271184,-440.317465,9
94156,CC(=O)C1(C)OCC1O,1.6388,71.1,-0.2416,-0.0274,0.2142,0.155707,35.539,-460.166763,-460.156889,-460.155945,-460.202018,9
94157,CC(=O)C1(O)CCC1O,3.5713,71.44,-0.2385,-0.0286,0.2099,0.156419,35.849,-460.170087,-460.160463,-460.159519,-460.204582,9
94158,CC1(CCC1[NH3+])C([O-])=O,5.4951,74.62,-0.2467,0.0246,0.2713,0.17146,35.128,-440.311513,-440.302345,-440.301401,-440.345046,9
94159,CC1(CCC1O)C(N)=O,3.4623,74.78,-0.2424,0.0315,0.2739,0.169659,36.962,-440.313326,-440.303322,-440.302378,-440.348246,9
94160,CC1([NH2+]CC1N)C([O-])=O,5.9915,71.17,-0.2388,0.0216,0.2603,0.15968,34.505,-456.35716,-456.347918,-456.346974,-456.391094,9
94161,CC1([NH2+]CC1O)C([O-])=O,3.8054,67.5,-0.247,0.0174,0.2644,0.147234,33.365,-476.239727,-476.230719,-476.229775,-476.273613,9
94162,CC1(OCC1[NH3+])C([O-])=O,6.1552,67.63,-0.2495,0.0146,0.2641,0.146721,34.068,-476.227139,-476.217926,-476.216982,-476.261076,9
94163,CC1(OCC1O)C(N)=O,1.7763,67.84,-0.2364,0.0291,0.2654,0.145963,35.071,-476.240856,-476.231268,-476.230324,-476.275524,9
94164,CC1CCC1(C)C(C)=O,2.4998,85.66,-0.2355,-0.0075,0.228,0.203389,38.606,-388.312771,-388.302389,-388.301445,-388.348158,9
94165,CC1CCC1(C)C(N)=O,3.2688,81.84,-0.2365,0.0355,0.272,0.19284,38.435,-404.384956,-404.374583,-404.373639,-404.420638,9
94166,CC1CCC1([NH3+])C([O-])=O,4.9736,74.5,-0.2465,0.0165,0.263,0.171171,34.941,-440.316242,-440.307021,-440.306077,-440.350222,9
94167,CC1CCC1(O)C(C)=O,2.7803,78.58,-0.2382,-0.01,0.2281,0.179614,37.444,-424.242018,-424.231962,-424.231018,-424.277076,9
94168,CC1CCC1(O)C(N)=O,3.04,74.92,-0.239,0.0365,0.2755,0.169641,36.894,-440.317003,-440.307147,-440.306202,-440.352128,9
94169,CC1C[NH2+]C1(C)C([O-])=O,4.9906,74.32,-0.243,0.0209,0.2639,0.170779,34.656,-440.313686,-440.304428,-440.303484,-440.347633,9
94170,CC1COC1(C)C(C)=O,1.7858,78.24,-0.2305,-0.013,0.2175,0.178986,37.202,-424.238879,-424.228481,-424.227537,-424.27551,9
94171,CC1COC1(C)C(N)=O,2.4818,74.64,-0.2306,0.0344,0.2651,0.169441,36.37,-440.31498,-440.305074,-440.304129,-440.350157,9
94172,CC1[NH2+]CC1(C)C([O-])=O,5.4829,74.39,-0.2535,0.023,0.2764,0.171093,34.436,-440.308636,-440.299626,-440.298682,-440.341908,9
94173,CC1[NH2+]CC1(N)C([O-])=O,5.4241,71.19,-0.2408,0.0187,0.2595,0.160177,33.973,-456.356407,-456.347621,-456.346677,-456.389362,9
94174,CC1[NH2+]CC1(O)C([O-])=O,4.2519,67.77,-0.2677,0.0081,0.2758,0.147881,32.558,-476.24327,-476.234802,-476.233858,-476.276018,9
94175,CC1OCC1(C)C(C)=O,2.4395,78.4,-0.2442,-0.0179,0.2263,0.179178,37.044,-424.234374,-424.224032,-424.223087,-424.270262,9
94176,CC1OCC1(C)C(N)=O,3.337,74.7,-0.2455,0.0248,0.2703,0.168783,36.803,-440.306809,-440.296545,-440.295601,-440.34269,9
94177,CC1OCC1(N)C(N)=O,3.9281,71.78,-0.2356,0.0227,0.2584,0.159092,35.443,-456.357568,-456.348076,-456.347132,-456.391913,9
94178,CC1OCC1([NH3+])C([O-])=O,4.6755,67.53,-0.2519,0.0076,0.2595,0.147051,33.35,-476.235566,-476.22644,-476.225496,-476.270029,9
94179,CC1OCC1(O)C(C)=O,3.0104,71.87,-0.2404,-0.0265,0.214,0.155307,35.988,-460.161554,-460.15144,-460.150496,-460.197327,9
94180,CC1OCC1(O)C(N)=O,3.674,68.19,-0.2449,0.0211,0.2661,0.145537,35.315,-476.238546,-476.228805,-476.227861,-476.27364,9
94181,C[NH+]1CCC1(C)C([O-])=O,9.4561,75.52,-0.1975,0.0168,0.2142,0.170782,34.776,-440.27075,-440.261412,-440.260468,-440.304955,9
94182,NC(=O)C1(O)CCC1O,3.6294,67.95,-0.2422,0.0179,0.26,0.146981,34.765,-476.248168,-476.239112,-476.238168,-476.281643,9
94183,[NH3+]C1(CCC1O)C([O-])=O,4.0132,67.39,-0.2434,0.0166,0.26,0.148002,33.33,-476.245776,-476.236987,-476.236043,-476.279408,9
94184,NC1(CCC1[NH3+])C([O-])=O,5.2692,71.02,-0.2369,0.0232,0.2601,0.160735,34.074,-456.365566,-456.356629,-456.355685,-456.399227,9
94185,[NH3+]C1CCC1(O)C([O-])=O,4.983,67.43,-0.2482,0.0158,0.2641,0.148245,32.906,-476.249047,-476.240414,-476.239469,-476.282432,9
94186,CC1(CCC1O)C1CC1,1.3125,85.46,-0.2501,0.0779,0.328,0.20496,37.354,-388.26547,-388.255773,-388.254829,-388.300215,9
94187,CC1(CCC1O)C1CO1,0.7874,78.0,-0.2544,0.0754,0.3298,0.181013,35.62,-424.192587,-424.183137,-424.182193,-424.2266,9
94188,CC1(CCC1O)N1CC1,1.9699,82.16,-0.2215,0.0756,0.297,0.192857,36.548,-404.302741,-404.293233,-404.292288,-404.336613,9
94189,CC1(OCC1O)C1CC1,2.2031,78.49,-0.2397,0.0651,0.3048,0.180861,35.83,-424.190978,-424.181421,-424.180477,-424.225521,9
94190,CC1(OCC1O)C1CN1,2.0915,74.43,-0.2403,0.0582,0.2985,0.169891,34.738,-440.236109,-440.226725,-440.225781,-440.270278,9
94191,CC1(OCC1O)C1CO1,1.3366,71.07,-0.2477,0.0633,0.311,0.15698,33.974,-460.116926,-460.107646,-460.106702,-460.151204,9
94192,CC1CCC1(C)C1CC1,0.1357,92.09,-0.2587,0.0872,0.3458,0.228673,38.406,-352.34073,-352.330976,-352.330032,-352.374782,9
94193,CC1CCC1(C)C1CO1,1.5889,85.39,-0.2596,0.0841,0.3437,0.204892,36.6,-388.264081,-388.254548,-388.253604,-388.298271,9
94194,CC1CCC1(O)C1CC1,1.2739,84.72,-0.2481,0.0693,0.3174,0.205058,37.169,-388.268705,-388.259259,-388.258314,-388.302472,9
94195,CC1CCC1(O)C1CN1,2.7789,81.53,-0.2331,0.06,0.2931,0.194036,36.17,-404.31298,-404.303605,-404.302661,-404.346849,9
94196,CC1CCC1(O)C1CO1,1.4716,78.53,-0.2531,0.0765,0.3297,0.181472,35.045,-424.197976,-424.188839,-424.187895,-424.231757,9
94197,CC1COC1(C)C1CC1,1.6762,85.0,-0.2426,0.0853,0.3278,0.204585,36.841,-388.270585,-388.260898,-388.259954,-388.305135,9
94198,CC1COC1(C)C1CN1,2.8007,81.1,-0.237,0.0754,0.3123,0.193752,35.708,-404.311304,-404.301829,-404.300885,-404.345603,9
94199,CC1COC1(C)C1CO1,3.0894,77.83,-0.2424,0.0789,0.3213,0.180593,35.084,-424.190637,-424.181182,-424.180237,-424.225072,9
94200,CC1OCC1(C)C1CC1,1.7255,85.12,-0.2396,0.0826,0.3221,0.204756,36.725,-388.263441,-388.25378,-388.252836,-388.298288,9
94201,CC1OCC1(C)C1CO1,1.557,78.14,-0.2466,0.0836,0.3302,0.180891,34.921,-424.186839,-424.177406,-424.176461,-424.221597,9
94202,CC1OCC1(C)N1CC1,2.4314,82.27,-0.2319,0.0782,0.31,0.192603,35.947,-404.297687,-404.288126,-404.287182,-404.332703,9
94203,CC1OCC1(O)C1CC1,0.7357,78.3,-0.2486,0.0564,0.3049,0.180919,35.619,-424.194891,-424.185406,-424.184462,-424.229498,9
94204,CC1OCC1(O)C1CN1,2.064,74.6,-0.2417,0.0493,0.291,0.169994,34.532,-440.235483,-440.226179,-440.225234,-440.269945,9
94205,CC1OCC1(O)C1CO1,1.555,71.16,-0.2544,0.0541,0.3085,0.157052,33.82,-460.114171,-460.104976,-460.104032,-460.148477,9
94206,OC1CCC1(O)C1CC1,2.6614,77.85,-0.2446,0.0708,0.3154,0.181678,35.863,-424.199874,-424.190624,-424.18968,-424.233775,9
94207,OC1CCC1(O)C1CN1,3.4192,74.76,-0.2334,0.0562,0.2896,0.170744,34.524,-440.241433,-440.232383,-440.231439,-440.275262,9
94208,OC1CCC1(O)C1CO1,2.5919,71.19,-0.2475,0.0669,0.3145,0.158433,33.247,-460.12552,-460.116892,-460.115948,-460.158849,9
94209,CC1(CC#C)CCC1O,1.7207,84.08,-0.2512,0.0517,0.303,0.179822,37.956,-387.048883,-387.038848,-387.037904,-387.08351,9
94210,CC1(CC#C)OCC1O,2.6955,77.34,-0.2436,0.0478,0.2914,0.155674,36.418,-422.972111,-422.962177,-422.961232,-423.007053,9
94211,CC1(CC#N)CCC1O,4.8457,78.98,-0.2702,0.0328,0.3029,0.169657,35.809,-403.158075,-403.148423,-403.147478,-403.192537,9
94212,CC1(CC#N)NCC1O,2.7502,75.49,-0.2431,0.0214,0.2645,0.158505,34.889,-419.198666,-419.189248,-419.188304,-419.23297,9
94213,CC1(CC#N)OCC1O,6.0362,72.23,-0.2624,0.0281,0.2905,0.14547,34.297,-439.080416,-439.070856,-439.069912,-439.115208,9
94214,CC1CCC1(C)CC#C,0.7055,91.25,-0.2557,0.0518,0.3074,0.203515,39.037,-351.123064,-351.112895,-351.111951,-351.157717,9
94215,CC1CCC1(C)CC#N,4.1065,86.07,-0.2962,0.0326,0.3288,0.193349,36.902,-367.232341,-367.222544,-367.2216,-367.266864,9
94216,CC1CCC1(O)CC#C,1.0096,84.54,-0.2517,0.0415,0.2933,0.179939,37.71,-387.054148,-387.044252,-387.043308,-387.088661,9
94217,CC1CCC1(O)CC#N,3.2816,79.38,-0.2743,0.0237,0.298,0.169636,35.683,-403.1622,-403.152641,-403.151697,-403.1966,9
94218,CC1COC1(C)CC#C,2.1552,84.29,-0.2411,0.0485,0.2896,0.179424,37.499,-387.048385,-387.038294,-387.03735,-387.083455,9
94219,CC1COC1(C)CC#N,5.4323,79.08,-0.2594,0.0287,0.2881,0.169237,35.377,-403.15691,-403.147182,-403.146238,-403.191909,9
94220,CC1OCC1(C)CC#C,1.4471,83.95,-0.2446,0.0456,0.2902,0.179634,37.293,-387.046244,-387.036182,-387.035238,-387.081417,9
94221,CC1OCC1(C)CC#N,3.3225,78.9,-0.2576,0.0253,0.2829,0.169369,35.211,-403.154346,-403.144644,-403.1437,-403.189355,9
94222,CC1OCC1(N)CC#N,2.7804,75.28,-0.2545,0.0213,0.2758,0.158562,34.798,-419.201131,-419.191651,-419.190707,-419.235519,9
94223,CC1OCC1(O)CC#C,1.933,77.15,-0.2474,0.0326,0.2801,0.156055,35.947,-422.97633,-422.966615,-422.965671,-423.011071,9
94224,CC1OCC1(O)CC#N,2.0931,72.06,-0.2618,0.0133,0.2752,0.145598,34.022,-439.082871,-439.073439,-439.072495,-439.117636,9
94225,CN1CCC1(C)CC#N,3.8634,83.04,-0.219,0.0301,0.2491,0.181396,36.122,-383.268722,-383.25903,-383.258085,-383.302857,9
94226,OC1CCC1(O)CC#C,2.1709,77.03,-0.2496,0.0365,0.2861,0.156766,36.206,-422.982527,-422.973058,-422.972114,-423.01661,9
94227,OC1CCC1(O)CC#N,2.0794,71.97,-0.2655,0.0199,0.2854,0.146489,34.166,-439.089984,-439.080863,-439.079918,-439.123925,9
94228,CC1(CC=O)CCC1O,3.9224,79.12,-0.2435,-0.0188,0.2247,0.17964,36.807,-424.225224,-424.215138,-424.214194,-424.260639,9
94229,CC1(CC=O)OCC1O,4.4234,72.18,-0.2437,-0.0207,0.223,0.155515,35.312,-460.150338,-460.140306,-460.139361,-460.186184,9
94230,CC1(CCC1O)NC=O,2.3547,75.44,-0.2458,0.029,0.2748,0.169799,35.842,-440.30231,-440.292726,-440.291782,-440.336597,9
94231,CC1(CCC1O)OC=N,2.4173,77.52,-0.2555,0.0246,0.2802,0.168973,35.873,-440.274052,-440.264355,-440.26341,-440.308598,9
94232,CC1(CCC1O)OC=O,2.9879,72.52,-0.2656,0.0072,0.2728,0.15674,34.885,-460.17711,-460.167598,-460.166654,-460.211409,9
94233,CC1CCC1(C)CC=O,2.8587,86.16,-0.2433,-0.0192,0.2241,0.203515,37.805,-388.299412,-388.289246,-388.288302,-388.334718,9
94234,CC1CCC1(C)NC=O,3.671,82.87,-0.2437,0.0327,0.2763,0.193072,37.212,-404.375455,-404.365509,-404.364565,-404.41011,9
94235,CC1CCC1(C)OC=O,4.2651,79.73,-0.267,0.0105,0.2775,0.18028,36.115,-424.250771,-424.241033,-424.240089,-424.285192,9
94236,CC1CCC1(O)CC=O,2.595,78.93,-0.2518,-0.0343,0.2175,0.180197,36.075,-424.234747,-424.225135,-424.224191,-424.269122,9
94237,CC1COC1(C)CC=O,3.6729,78.98,-0.2421,-0.0203,0.2218,0.179394,36.323,-424.226438,-424.216283,-424.215339,-424.262534,9
94238,CC1OCC1(C)CC=O,1.2616,79.05,-0.2523,-0.0276,0.2247,0.179374,36.201,-424.222199,-424.212105,-424.211161,-424.257981,9
94239,CC1OCC1(C)NC=O,3.6707,75.74,-0.2505,0.0226,0.2732,0.169136,35.513,-440.297616,-440.287824,-440.28688,-440.332454,9
94240,CC1OCC1(C)OC=N,2.691,77.7,-0.256,0.0169,0.2729,0.168521,35.409,-440.267735,-440.257974,-440.25703,-440.302588,9
94241,CC1OCC1(C)OC=O,3.0903,72.74,-0.2636,-0.001,0.2626,0.156245,34.439,-460.170532,-460.160953,-460.160009,-460.205121,9
94242,CC1OCC1(O)CC=O,2.6416,71.56,-0.2481,-0.0438,0.2043,0.15636,34.305,-460.156797,-460.147365,-460.146421,-460.191567,9
94243,OC1CCC1(O)CC=O,2.5498,72.1,-0.2403,-0.022,0.2184,0.156396,35.173,-460.157212,-460.14745,-460.146506,-460.192767,9
94244,CC1CCC1(C=O)C#C,2.2271,82.39,-0.249,-0.0318,0.2172,0.156464,35.336,-385.859668,-385.850127,-385.849183,-385.893969,9
94245,CC1CCC1(C=O)C#N,3.1163,76.83,-0.2737,-0.052,0.2217,0.146245,33.241,-401.966033,-401.956844,-401.9559,-402.000159,9
94246,CC1CNC1(C=O)C#N,4.7449,73.21,-0.26,-0.0528,0.2072,0.134632,32.601,-418.001165,-417.991969,-417.991025,-418.035787,9
94247,CC1COC1(C=O)C#C,2.0596,75.22,-0.247,-0.0396,0.2075,0.131951,33.831,-421.774793,-421.765223,-421.764279,-421.810101,9
94248,CC1COC1(C=O)C#N,4.121,69.75,-0.2705,-0.0624,0.2081,0.12179,31.726,-437.877668,-437.868568,-437.867624,-437.91224,9
94249,CC1NCC1(C=O)C#N,3.0657,73.75,-0.2515,-0.0529,0.1985,0.134836,32.444,-418.003568,-417.994494,-417.99355,-418.037716,9
94250,CC1OCC1(C=O)C#C,2.6391,75.3,-0.2562,-0.0427,0.2135,0.132378,33.631,-421.779743,-421.770369,-421.769425,-421.814322,9
94251,CC1OCC1(C=O)C#N,1.8246,69.99,-0.2761,-0.0641,0.212,0.122122,31.555,-437.884116,-437.875112,-437.874168,-437.918457,9
94252,CN1CCC1(C=O)C#C,2.8837,79.55,-0.225,-0.0297,0.1953,0.144389,34.528,-401.892279,-401.882679,-401.881735,-401.926872,9
94253,CN1CCC1(C=O)C#N,3.1521,74.13,-0.2449,-0.0509,0.194,0.134057,32.528,-417.997123,-417.987849,-417.986904,-418.031587,9
94254,OC1CCC1(C=O)C#C,2.5963,75.4,-0.2514,-0.045,0.2064,0.133732,33.385,-421.7886,-421.779717,-421.778773,-421.821995,9
94255,OC1CCC1(C=O)C#N,3.4457,69.96,-0.2763,-0.0649,0.2115,0.123425,31.342,-437.893964,-437.885419,-437.884475,-437.927198,9
94256,OC1CNC1(C=O)C#C,3.1641,72.13,-0.2408,-0.0511,0.1897,0.121775,32.949,-437.821882,-437.81292,-437.811976,-437.855745,9
94257,OC1CNC1(C=O)C#N,5.2058,66.51,-0.2653,-0.0563,0.209,0.111294,31.163,-453.923931,-453.915174,-453.91423,-453.957819,9
94258,OC1COC1(C=O)C#C,1.5859,68.82,-0.2542,-0.0599,0.1943,0.109445,31.808,-457.702768,-457.694035,-457.693091,-457.736299,9
94259,OC1COC1(C=O)C#N,2.5283,63.18,-0.2778,-0.0831,0.1947,0.099006,29.851,-473.804232,-473.795815,-473.794871,-473.837638,9
94260,CC1CCC1(C=O)C=O,2.4681,77.02,-0.2528,-0.0515,0.2012,0.156526,34.053,-423.036605,-423.027092,-423.026148,-423.071429,9
94261,CC1CNC1(C=O)C=O,2.0916,73.32,-0.2384,-0.055,0.1834,0.145385,33.159,-439.079833,-439.070523,-439.069579,-439.114288,9
94262,CC1COC1(C=O)C=O,3.2538,69.28,-0.2478,-0.0609,0.1869,0.131847,32.706,-458.954219,-458.944649,-458.943704,-458.990114,9
94263,CC1OCC1(C=O)C=O,2.7005,70.06,-0.2641,-0.0644,0.1997,0.132532,32.331,-458.955492,-458.946193,-458.945249,-458.99046,9
94264,CN1CCC1(C=O)C=O,2.2245,73.66,-0.2192,-0.0496,0.1696,0.144537,33.365,-439.070209,-439.060699,-439.059755,-439.104819,9
94265,OC1CCC1(C=O)C=O,1.7337,69.6,-0.2603,-0.0582,0.2022,0.133494,32.284,-458.964849,-458.955831,-458.954887,-458.999358,9
94266,OC1CNC1(C=O)C=O,2.3873,66.93,-0.2448,-0.0568,0.188,0.12179,31.887,-475.00259,-474.993492,-474.992548,-475.037445,9
94267,OC1COC1(C=O)C=O,1.6536,63.28,-0.257,-0.0756,0.1814,0.108911,30.831,-494.875315,-494.866378,-494.865434,-494.910269,9
94268,CC1CCC11C2CC1C2,0.1112,89.39,-0.2725,0.0863,0.3588,0.207197,33.281,-351.097482,-351.089317,-351.088373,-351.129955,9
94269,CC1CCC11C2CC1O2,1.9614,81.91,-0.2296,0.0783,0.3079,0.182444,32.328,-387.009087,-387.000958,-387.000014,-387.041714,9
94270,CC1COC11C2CC1C2,1.6227,82.37,-0.2348,0.085,0.3197,0.183393,31.669,-387.02754,-387.019557,-387.018613,-387.060183,9
94271,CC1COC11C2CC1O2,3.5347,75.03,-0.2346,0.0696,0.3043,0.158602,30.675,-422.934006,-422.926116,-422.925172,-422.966565,9
94272,CC1OCC11C2CC1C2,1.7861,82.14,-0.2401,0.0868,0.327,0.1832,31.658,-387.02155,-387.013554,-387.01261,-387.054119,9
94273,CC1OCC11C2CC1O2,1.9759,74.8,-0.2414,0.0744,0.3158,0.158535,30.663,-422.931924,-422.923999,-422.923055,-422.964552,9
94274,CC1OCC11C2CN1C2,2.4434,78.63,-0.2362,0.0763,0.3125,0.171587,30.873,-403.048013,-403.040168,-403.039224,-403.080342,9
94275,CN1CCC11C2CC1O2,1.8068,79.58,-0.2115,0.077,0.2885,0.170881,31.423,-403.046587,-403.038619,-403.037675,-403.078888,9
94276,OC1CCC11C2CC1C2,1.3517,82.43,-0.2486,0.0713,0.3198,0.184055,31.921,-387.024108,-387.016317,-387.015373,-387.056125,9
94277,OC1CCC11C2CC1O2,1.221,74.99,-0.2313,0.0605,0.2919,0.159249,30.998,-422.935344,-422.927597,-422.926652,-422.967424,9
94278,OC1CCC11C2CN1C2,2.5023,78.89,-0.228,0.0611,0.2891,0.172304,31.202,-403.051739,-403.044043,-403.043098,-403.083679,9
94279,OC1CNC11C2CC1O2,1.2822,71.6,-0.2281,0.0686,0.2968,0.147877,30.293,-438.977052,-438.969378,-438.968434,-439.009271,9
94280,OC1COC11C2CC1C2,2.2673,75.79,-0.238,0.0607,0.2987,0.159828,30.496,-422.950328,-422.942589,-422.941645,-422.982604,9
94281,OC1COC11C2CC1N2,3.6126,72.21,-0.229,0.0539,0.2829,0.148427,29.836,-438.983822,-438.976156,-438.975212,-439.016078,9
94282,OC1COC11C2CC1O2,4.2122,68.42,-0.2333,0.0504,0.2837,0.135004,29.503,-458.8567,-458.849053,-458.848109,-458.888955,9
94283,CC1CCC11C2CCC12,0.1431,89.27,-0.2384,0.0832,0.3216,0.206792,34.108,-351.117386,-351.108822,-351.107878,-351.150351,9
94284,CC1CCC11C2COC12,1.5591,82.2,-0.2272,0.0772,0.3043,0.182721,32.542,-387.032266,-387.023941,-387.022996,-387.065089,9
94285,CC1COC11C2CCC12,1.5829,81.99,-0.2201,0.0709,0.2909,0.182635,32.661,-387.039023,-387.03056,-387.029616,-387.072426,9
94286,CC1COC11C2COC12,1.4471,74.84,-0.215,0.058,0.273,0.158639,31.063,-422.951411,-422.943234,-422.94229,-422.984457,9
94287,CC1OCC11C2CCC12,1.9388,81.98,-0.2384,0.0799,0.3183,0.182837,32.457,-387.040331,-387.031962,-387.031018,-387.073329,9
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94294,OC1COC11C2COC12,1.8915,68.2,-0.2168,0.052,0.2689,0.134934,29.96,-458.874328,-458.866339,-458.865395,-458.907198,9
94295,CC1CCC11CC(=N)O1,2.9941,80.87,-0.2549,0.0317,0.2865,0.170848,33.026,-403.150839,-403.142295,-403.14135,-403.184088,9
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94299,CC1COC11CC(=O)C1,3.1322,75.62,-0.2358,-0.0224,0.2134,0.157175,32.737,-423.020382,-423.01167,-423.010726,-423.054592,9
94300,CC1OCC11CC(=N)O1,1.1543,73.58,-0.26,0.021,0.281,0.146835,31.35,-439.070412,-439.06206,-439.061116,-439.103756,9
94301,CC1OCC11CC(=O)C1,1.3681,75.71,-0.2453,-0.0268,0.2185,0.157109,32.643,-423.017448,-423.008691,-423.007747,-423.051882,9
94302,CC1OCC11CC(=O)N1,2.0716,72.8,-0.2527,0.0283,0.2811,0.14678,31.906,-439.091744,-439.083194,-439.08225,-439.125391,9
94303,CC1OCC11CC(=O)O1,2.7856,68.43,-0.2643,0.0026,0.2669,0.13483,30.327,-458.974618,-458.966443,-458.965499,-459.007824,9
94304,OC1CCC11CC(=N)O1,3.9723,73.99,-0.2552,0.0343,0.2894,0.147207,31.898,-439.075815,-439.067459,-439.066514,-439.10889,9
94305,OC1CCC11CC(=O)C1,2.9215,75.94,-0.2418,-0.0188,0.223,0.157908,32.943,-423.021765,-423.013215,-423.012271,-423.055263,9
94306,OC1CCC11CC(=O)N1,5.0891,73.19,-0.2443,0.0412,0.2855,0.147217,32.418,-439.096062,-439.087542,-439.086598,-439.129396,9
94307,OC1CCC11CC(=O)O1,4.9346,68.72,-0.2702,0.0165,0.2867,0.135183,30.887,-458.980824,-458.972626,-458.971682,-459.013806,9
94308,OC1COC11CC(=O)C1,4.1999,68.95,-0.2362,-0.0206,0.2156,0.133341,31.716,-458.944268,-458.935706,-458.934762,-458.978256,9
94309,CC1(C)CC11CCC1O,1.4145,86.26,-0.2458,0.07,0.3158,0.204449,38.003,-388.272516,-388.262802,-388.261858,-388.306406,9
94310,CC1(C)CC11OCC1O,2.3153,79.71,-0.2228,0.0597,0.2825,0.179908,36.801,-424.19215,-424.182336,-424.181391,-424.226497,9
94311,CC1(C)NC11CCC1O,1.5361,82.71,-0.2338,0.0646,0.2983,0.193171,37.2,-404.320005,-404.310461,-404.309517,-404.353688,9
94312,CC1(C)OC11CCC1O,1.9512,79.41,-0.25,0.0577,0.3077,0.179745,36.997,-424.206867,-424.197095,-424.196151,-424.240935,9
94313,CC1(O)CC11CCC1O,1.4469,79.77,-0.2372,0.0773,0.3145,0.180041,37.195,-424.1926,-424.182888,-424.181944,-424.226598,9
94314,CC1(O)CC11OCC1O,2.6179,72.02,-0.2318,0.0562,0.288,0.15657,35.269,-460.121054,-460.111714,-460.11077,-460.154961,9
94315,CC1CCC11CC1(C)C,0.1382,93.44,-0.2444,0.0814,0.3257,0.227576,39.455,-352.347692,-352.337491,-352.336547,-352.382187,9
94316,CC1CCC11CC1(C)O,1.2068,86.34,-0.2401,0.0709,0.3111,0.203825,38.356,-388.272714,-388.262757,-388.261813,-388.307052,9
94317,CC1CCC11OC1(C)C,1.6805,86.02,-0.2495,0.074,0.3235,0.203131,38.215,-388.283249,-388.273115,-388.27217,-388.317989,9
94318,CC1COC11CC1(C)C,1.63,86.35,-0.2191,0.0783,0.2974,0.203569,37.925,-388.270556,-388.260496,-388.259552,-388.305221,9
94319,CC1COC11CC1(C)O,2.4505,79.34,-0.2203,0.0682,0.2886,0.179561,36.897,-424.190648,-424.180813,-424.179869,-424.225163,9
94320,CC1OCC11CC1(C)C,1.846,86.01,-0.2374,0.0722,0.3096,0.203665,37.794,-388.270562,-388.260595,-388.259651,-388.304896,9
94321,CC1OCC11CC1(C)O,2.9685,79.0,-0.2372,0.065,0.3023,0.179868,36.72,-424.195231,-424.185494,-424.184549,-424.229415,9
94322,CC1OCC11NC1(C)C,2.0079,82.61,-0.2371,0.064,0.3011,0.192053,37.127,-404.317353,-404.307425,-404.306481,-404.351774,9
94323,CC1OCC11OC1(C)C,2.0388,78.85,-0.2485,0.072,0.3205,0.179112,36.596,-424.204607,-424.194686,-424.193742,-424.239105,9
94324,CC1CCC11CC1C#C,0.8857,89.6,-0.2349,0.0501,0.285,0.180916,35.986,-349.904497,-349.895157,-349.894212,-349.938521,9
94325,CC1CCC11CC1C#N,4.2366,84.09,-0.2739,0.0308,0.3048,0.170908,33.714,-366.013104,-366.004186,-366.003242,-366.046894,9
94326,CC1CCC11NC1C#C,1.688,86.18,-0.2392,0.0355,0.2746,0.169576,35.069,-365.945163,-365.935955,-365.935011,-365.979223,9
94327,CC1CCC11NC1C#N,4.8524,80.64,-0.2671,0.0145,0.2815,0.159361,32.943,-382.051941,-382.043094,-382.04215,-382.085876,9
94328,CC1CCC11OC1C#C,1.7466,82.21,-0.2566,0.019,0.2756,0.156783,34.345,-385.829419,-385.820273,-385.819329,-385.863604,9
94329,CC1CCC11OC1C#N,3.946,76.8,-0.2871,-0.0036,0.2835,0.146481,32.272,-401.934086,-401.925294,-401.92435,-401.96817,9
94330,CC1COC11CC1C#C,1.576,82.39,-0.2249,0.0458,0.2707,0.156907,34.428,-385.826165,-385.817008,-385.816064,-385.860306,9
94331,CC1COC11CC1C#N,3.4759,77.05,-0.2493,0.0264,0.2757,0.146791,32.203,-401.934177,-401.925417,-401.924472,-401.968141,9
94332,CC1OCC11CC1C#C,1.4563,82.12,-0.2438,0.0404,0.2842,0.157037,34.258,-385.825619,-385.816503,-385.815559,-385.859601,9
94333,CC1OCC11CC1C#N,3.6848,76.77,-0.2585,0.0205,0.279,0.146899,32.057,-401.932796,-401.924064,-401.92312,-401.966642,9
94334,CC1OCC11NC1C#C,1.5846,78.79,-0.2461,0.0259,0.272,0.145552,33.415,-401.865811,-401.856816,-401.855872,-401.899765,9
94335,CC1OCC11NC1C#N,4.0764,73.5,-0.2635,0.0046,0.2681,0.135264,31.327,-417.971231,-417.9626,-417.961656,-418.005022,9
94336,CC1OCC11OC1C#C,1.4946,74.88,-0.255,0.0092,0.2642,0.132838,32.66,-421.749102,-421.740203,-421.739259,-421.783005,9
94337,CC1OCC11OC1C#N,2.6548,69.72,-0.2701,-0.0144,0.2557,0.12246,30.626,-437.852247,-437.843697,-437.842753,-437.886006,9
94338,CN1CCC11CC1C#N,4.0975,81.73,-0.215,0.0278,0.2429,0.15907,32.959,-382.044276,-382.035491,-382.034547,-382.077662,9
94339,OC1CCC11CC1C#C,2.0761,82.73,-0.236,0.0475,0.2835,0.157575,34.636,-385.829753,-385.820728,-385.819784,-385.863532,9
94340,OC1CCC11CC1C#N,3.5287,77.16,-0.27,0.0264,0.2964,0.14755,32.35,-401.939371,-401.930795,-401.929851,-401.972748,9
94341,OC1CCC11NC1C#C,2.8834,79.21,-0.2426,0.0278,0.2704,0.146456,33.438,-401.87199,-401.863288,-401.862344,-401.905369,9
94342,OC1CCC11NC1C#N,5.7918,73.9,-0.2627,0.0069,0.2696,0.136108,31.438,-417.977412,-417.969047,-417.968103,-418.010604,9
94343,OC1CCC11OC1C#C,1.9608,75.46,-0.2535,0.0119,0.2655,0.133473,32.928,-421.754065,-421.745361,-421.744417,-421.78748,9
94344,OC1CCC11OC1C#N,4.6177,70.27,-0.2741,-0.0098,0.2643,0.123116,30.933,-437.857385,-437.849022,-437.848078,-437.890585,9
94345,OC1CNC11CC1C#N,4.5708,74.08,-0.2374,0.0231,0.2604,0.135937,31.856,-417.975417,-417.966815,-417.965871,-418.009298,9
94346,OC1COC11CC1C#C,2.1913,75.76,-0.2285,0.0422,0.2707,0.133104,33.399,-421.748204,-421.739134,-421.73819,-421.782323,9
94347,OC1COC11CC1C#N,2.1836,70.11,-0.2553,0.0194,0.2747,0.123161,31.036,-437.856742,-437.848217,-437.847273,-437.890415,9
94348,CC1CCC11CC1C=O,3.4819,85.09,-0.2421,-0.0151,0.2271,0.181243,34.644,-387.084271,-387.075062,-387.074118,-387.118447,9
94349,CC1CCC11CN1C=O,3.7976,81.71,-0.2473,0.0033,0.2506,0.170027,33.538,-403.137754,-403.128704,-403.12776,-403.171759,9
94350,CC1CCC11NC1C=O,3.3895,80.89,-0.2449,-0.0264,0.2185,0.169673,33.905,-403.125894,-403.116718,-403.115774,-403.160469,9
94351,CC1CCC11OC1C=O,2.9246,77.25,-0.2573,-0.04,0.2173,0.156875,33.203,-423.00863,-422.999557,-422.998613,-423.04304,9
94352,CC1COC11CC1C=O,3.6444,78.02,-0.2362,-0.0204,0.2158,0.157111,33.116,-423.004986,-422.995933,-422.994989,-423.039376,9
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94354,CC1OCC11CN1C=O,2.1717,74.37,-0.258,-0.0082,0.2498,0.145918,31.925,-439.056644,-439.047769,-439.046824,-439.09074,9
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94356,CC1OCC11OC1C=O,1.2215,70.26,-0.2635,-0.0491,0.2144,0.13283,31.573,-458.92791,-458.919058,-458.918114,-458.962117,9
94357,OC1CCC11CC1C=O,4.3057,77.8,-0.2416,-0.0159,0.2257,0.157988,33.291,-423.010961,-423.002094,-423.00115,-423.044792,9
94358,OC1CCC11CN1C=O,4.6138,74.88,-0.247,0.0033,0.2503,0.146328,32.448,-439.061641,-439.052748,-439.051804,-439.095548,9
94359,OC1CCC11NC1C=O,3.9966,74.55,-0.241,-0.0215,0.2195,0.146075,32.751,-439.047131,-439.038241,-439.037297,-439.08111,9
94360,OC1CCC11OC1C=O,3.0513,70.57,-0.2601,-0.0425,0.2175,0.133789,31.713,-458.934396,-458.925835,-458.924891,-458.967879,9
94361,OC1COC11CC1C=O,3.7615,71.14,-0.2386,-0.0214,0.2172,0.133436,31.99,-458.927284,-458.918438,-458.917493,-458.961446,9
94362,CC1CCC11CC2CC12,0.1848,89.08,-0.2425,0.0902,0.3328,0.206659,34.208,-351.119538,-351.111066,-351.110122,-351.152306,9
94363,CC1CCC11CC2NC12,1.5487,85.84,-0.2223,0.0843,0.3066,0.195217,33.459,-367.158194,-367.149835,-367.14889,-367.19092,9
94364,CC1CCC11CC2OC12,1.6916,81.71,-0.2454,0.0855,0.3308,0.182396,32.742,-387.042032,-387.033749,-387.032805,-387.074773,9
94365,CC1CCC11CN2CC12,1.7565,85.25,-0.2265,0.0769,0.3034,0.195112,33.245,-367.156888,-367.148549,-367.147605,-367.189613,9
94366,CC1CCC11OC2CC12,1.4804,81.72,-0.2298,0.0801,0.3099,0.182208,32.939,-387.042534,-387.034214,-387.03327,-387.075268,9
94367,CC1COC11CC2CC12,1.4964,81.77,-0.2337,0.0785,0.3121,0.182622,32.647,-387.046924,-387.038577,-387.037632,-387.080028,9
94368,CC1COC11CC2NC12,0.8763,78.41,-0.2296,0.0705,0.3001,0.171165,31.927,-403.084734,-403.076503,-403.075559,-403.117783,9
94369,CC1COC11CC2OC12,0.8213,74.38,-0.2387,0.0713,0.31,0.158413,31.165,-422.967514,-422.959378,-422.958434,-423.000529,9
94370,CC1COC11CN2CC12,2.9893,77.96,-0.229,0.0702,0.2992,0.170978,31.725,-403.082748,-403.074531,-403.073587,-403.115769,9
94371,CC1OCC11CC2CC12,1.8805,81.56,-0.2394,0.0826,0.322,0.182618,32.549,-387.043706,-387.035361,-387.034417,-387.076852,9
94372,CC1OCC11CC2CN12,2.5434,77.89,-0.2394,0.0752,0.3146,0.170878,31.773,-403.084018,-403.075815,-403.074871,-403.116868,9
94373,CC1OCC11CC2NC12,2.6543,78.33,-0.2329,0.0761,0.3091,0.171148,31.825,-403.08191,-403.073664,-403.07272,-403.115095,9
94374,CC1OCC11CC2OC12,1.9431,74.31,-0.2454,0.0764,0.3218,0.158362,31.084,-422.964861,-422.956704,-422.95576,-422.998028,9
94375,CC1OCC11CN2CC12,1.1453,77.79,-0.2359,0.0686,0.3045,0.171049,31.597,-403.080216,-403.072016,-403.071072,-403.113231,9
94376,CC1OCC11OC2CC12,2.413,74.56,-0.242,0.0731,0.3151,0.158292,31.228,-422.96437,-422.956233,-422.955289,-422.997346,9
94377,OC1CCC11CC2CC12,1.5116,81.72,-0.2344,0.0739,0.3083,0.183287,32.95,-387.047079,-387.038893,-387.037949,-387.079557,9
94378,OC1CCC11CC2CN12,2.0344,78.02,-0.2318,0.0664,0.2982,0.171642,32.107,-403.088847,-403.080813,-403.079868,-403.12112,9
94379,OC1CCC11CC2NC12,3.0183,78.46,-0.2282,0.0766,0.3047,0.172299,31.721,-403.087199,-403.079363,-403.078419,-403.119325,9
94380,OC1CCC11CC2OC12,1.9363,74.81,-0.2478,0.0747,0.3226,0.158577,31.653,-422.96558,-422.957456,-422.956512,-422.998296,9
94381,OC1CCC11CN2CC12,1.5396,77.97,-0.226,0.0645,0.2904,0.171702,32.001,-403.083894,-403.075835,-403.074891,-403.116338,9
94382,OC1CCC11OC2CC12,2.2613,74.62,-0.241,0.0648,0.3057,0.159383,31.193,-422.970642,-422.962905,-422.96196,-423.002654,9
94383,OC1COC11CC2CC12,2.0677,75.1,-0.2347,0.064,0.2987,0.15906,31.489,-422.970338,-422.962239,-422.961295,-423.003056,9
94384,OC1COC11CC2NC12,2.247,71.27,-0.2353,0.0622,0.2975,0.147962,30.466,-439.009563,-439.001748,-439.000803,-439.042031,9
94385,OC1COC11CC2OC12,0.5892,67.33,-0.2449,0.0621,0.307,0.134988,29.849,-458.891652,-458.883846,-458.882902,-458.924244,9
94386,OC1COC11CN2CC12,3.7928,71.29,-0.2272,0.0563,0.2835,0.147461,30.535,-439.005969,-438.998017,-438.997073,-439.038595,9
94387,CC1CCC11CC=CC1,0.2139,89.9,-0.2333,0.0307,0.264,0.206993,34.293,-351.163399,-351.154822,-351.153877,-351.196369,9
94388,CC1CCC11CN=CO1,1.9749,78.47,-0.2416,0.0272,0.2688,0.172018,31.644,-403.162074,-403.153806,-403.152861,-403.19529,9
94389,CC1COC11CC=CC1,1.7863,82.87,-0.2376,0.0291,0.2668,0.182832,32.826,-387.090652,-387.082153,-387.081209,-387.124084,9
94390,CC1OCC11CC=CC1,1.7473,82.64,-0.2397,0.0226,0.2622,0.183107,32.559,-387.087299,-387.078854,-387.07791,-387.12074,9
94391,CC1OCC11CN=CO1,0.3432,71.33,-0.2536,0.0169,0.2706,0.148075,29.942,-439.082801,-439.074761,-439.073817,-439.115978,9
94392,OC1CCC11CC=CC1,1.2957,82.58,-0.2368,0.0278,0.2647,0.183725,32.968,-387.090471,-387.082192,-387.081247,-387.123224,9
94393,OC1CCC11CN=CO1,3.151,71.6,-0.2414,0.0292,0.2705,0.148483,30.484,-439.08765,-439.079611,-439.078667,-439.120497,9
94394,OC1COC11CC=CC1,2.3095,76.12,-0.2366,0.0318,0.2684,0.159181,31.717,-423.014903,-423.006588,-423.005644,-423.048153,9
94395,CC1CCC11CCC1=O,2.6362,83.3,-0.231,-0.0204,0.2106,0.181809,34.05,-387.096177,-387.087144,-387.0862,-387.130529,9
94396,CC1CCC11CNC1=O,3.4556,79.83,-0.2402,0.0329,0.2731,0.171279,33.287,-403.165624,-403.156704,-403.15576,-403.199493,9
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94508,CC1CCC1C(=O)C#C,2.8193,82.78,-0.2582,-0.057,0.2012,0.157173,34.54,-385.862249,-385.852777,-385.851832,-385.897405,9
94509,CC1CCC1C(=O)C#N,3.8711,77.42,-0.2875,-0.0844,0.203,0.146533,32.783,-401.963269,-401.95407,-401.953126,-401.998354,9
94510,CC1CCN1C(=N)C#N,3.42,80.94,-0.2398,-0.0413,0.1985,0.14793,32.653,-398.13488,-398.125777,-398.124833,-398.169278,9
94511,CC1CCN1C(=O)C#C,3.933,81.44,-0.2425,-0.0247,0.2178,0.146086,33.635,-401.931828,-401.922419,-401.921475,-401.966636,9
94512,CC1CCN1C(=O)C#N,5.5274,75.97,-0.2657,-0.048,0.2178,0.135608,31.798,-418.03446,-418.025341,-418.024397,-418.069214,9
94513,CC1CNC1C(=O)C#N,4.2202,73.87,-0.2482,-0.0826,0.1656,0.135131,32.058,-418.000064,-417.991011,-417.990067,-418.034698,9
94514,CC1COC1C(=O)C#C,3.9937,75.15,-0.2502,-0.0638,0.1864,0.133215,32.815,-421.779317,-421.770016,-421.769072,-421.814591,9
94515,CC1COC1C(=O)C#N,3.8632,69.91,-0.2732,-0.0915,0.1817,0.122504,31.105,-437.879204,-437.870175,-437.86923,-437.914334,9
94516,CC1OCC1C(=O)C#C,3.4033,75.44,-0.2523,-0.0677,0.1846,0.13335,32.779,-421.783972,-421.774743,-421.773799,-421.819122,9
94517,CC1OCC1C(=O)C#N,2.3984,70.24,-0.2687,-0.0959,0.1728,0.122633,31.042,-437.883589,-437.874625,-437.87368,-437.918701,9
94518,CN1CCC1C(=O)C#C,2.9478,79.89,-0.2211,-0.0582,0.1629,0.145177,33.673,-401.896952,-401.887539,-401.886595,-401.932198,9
94519,CN1CCC1C(=O)C#N,4.4513,74.63,-0.242,-0.0865,0.1555,0.134708,31.913,-417.998713,-417.989564,-417.98862,-418.033709,9
94520,OC1CCC1C(=O)C#C,3.5014,76.35,-0.2554,-0.07,0.1854,0.134489,32.525,-421.791622,-421.782869,-421.781925,-421.825668,9
94521,OC1CCC1C(=O)C#N,3.1344,70.92,-0.275,-0.0974,0.1776,0.123748,30.898,-437.890859,-437.882337,-437.881393,-437.924883,9
94522,OC1CNC1C(=O)C#C,3.5532,72.45,-0.2333,-0.0709,0.1623,0.123026,31.925,-437.825134,-437.816387,-437.815442,-437.859283,9
94523,OC1CNC1C(=O)C#N,4.3947,68.23,-0.2586,-0.0966,0.162,0.111978,30.435,-453.924701,-453.916102,-453.915157,-453.959151,9
94524,OC1COC1C(=O)C#C,2.3583,69.38,-0.2548,-0.0835,0.1713,0.110493,30.841,-457.705479,-457.696884,-457.69594,-457.73994,9
94525,OC1COC1C(=O)C#N,3.8041,62.8,-0.2752,-0.0899,0.1853,0.098917,29.829,-473.803701,-473.795053,-473.794109,-473.838013,9
94526,CC1CCC1C(=O)C=O,1.3472,76.37,-0.2465,-0.0935,0.153,0.157235,33.487,-423.038192,-423.028771,-423.027827,-423.07369,9
94527,CC1CCN1C(=N)C=O,3.8064,80.07,-0.2298,-0.0687,0.1611,0.158608,33.284,-419.206827,-419.197536,-419.196592,-419.241429,9
94528,CC1CCN1C(=O)C=O,2.9233,75.13,-0.2431,-0.0706,0.1725,0.146313,32.528,-439.110086,-439.100828,-439.099884,-439.144794,9
94529,CC1COC1C(=O)C=O,2.0995,68.82,-0.2437,-0.1003,0.1433,0.133234,31.822,-458.954434,-458.94521,-458.944266,-458.989719,9
94530,CC1OCC1C(=O)C=O,1.05,69.13,-0.2538,-0.1035,0.1503,0.133428,31.737,-458.95986,-458.950709,-458.949765,-458.995134,9
94531,CN1CCC1C(=O)C=O,1.9649,73.85,-0.2246,-0.09,0.1346,0.145362,32.694,-439.070021,-439.060642,-439.059697,-439.105147,9
94532,OC1CCC1C(=O)C=O,1.6129,69.66,-0.2553,-0.1042,0.1511,0.134578,31.554,-458.966835,-458.958132,-458.957188,-459.001055,9
94533,OC1CNC1C(=O)C=O,2.0458,66.99,-0.2394,-0.1044,0.1349,0.122869,31.04,-475.000495,-474.991739,-474.990795,-475.035064,9
94534,OC1COC1C(=O)C=O,0.4433,62.47,-0.253,-0.1145,0.1385,0.110497,29.926,-494.879399,-494.870841,-494.869896,-494.91397,9
94535,CC(C)(C)C1CCC1O,1.5651,88.26,-0.2551,0.066,0.3211,0.227393,40.806,-389.485601,-389.475171,-389.474227,-389.519845,9
94536,CC(C)(C)C1OCC1O,2.4796,81.41,-0.2432,0.0552,0.2984,0.203207,39.307,-425.41072,-425.40026,-425.399316,-425.445458,9
94537,CC(C)(O)C1CCC1O,2.9136,81.5,-0.2457,0.0582,0.3039,0.20404,39.16,-425.423155,-425.413103,-425.412159,-425.457278,9
94538,CC(C)(O)C1OCC1O,3.591,74.39,-0.2359,0.0456,0.2816,0.180253,37.499,-461.343827,-461.333989,-461.333045,-461.377761,9
94539,CC1CCC1C(C)(C)C,0.1101,95.32,-0.2744,0.0703,0.3446,0.250804,42.017,-353.557365,-353.546613,-353.545669,-353.592196,9
94540,CC1CCC1C(C)(C)O,1.443,88.37,-0.2548,0.0636,0.3185,0.227325,40.773,-389.490592,-389.480158,-389.479213,-389.524981,9
94541,CC1COC1C(C)(C)C,1.6031,88.44,-0.2395,0.072,0.3115,0.226983,40.324,-389.483159,-389.472489,-389.471545,-389.51852,9
94542,CC1COC1C(C)(C)O,1.7331,81.57,-0.2366,0.062,0.2987,0.203178,39.388,-425.415144,-425.40472,-425.403776,-425.449679,9
94543,CC1OCC1C(C)(C)C,1.8209,87.88,-0.2389,0.0648,0.3036,0.226901,40.364,-389.480632,-389.470009,-389.469065,-389.51585,9
94544,CC1OCC1C(C)(C)O,2.1229,81.15,-0.2491,0.072,0.3211,0.203641,38.981,-425.413925,-425.403813,-425.402869,-425.448028,9
94545,CC1(CC1)C1CCC1O,1.3632,84.39,-0.2442,0.0757,0.3198,0.205686,36.738,-388.267119,-388.257834,-388.25689,-388.300715,9
94546,CC1(CC1)C1OCC1O,2.5344,78.3,-0.2465,0.0595,0.306,0.181229,35.355,-424.190276,-424.180875,-424.179931,-424.224491,9
94547,CC1(CN1)C1OCC1O,2.0388,74.49,-0.2441,0.0684,0.3125,0.171226,33.366,-440.238933,-440.230182,-440.229238,-440.27251,9
94548,CC1(CO1)C1CCC1O,2.5931,77.68,-0.2487,0.0739,0.3226,0.181618,35.037,-424.197308,-424.188209,-424.187265,-424.231007,9
94549,CC1(CO1)C1OCC1O,1.449,70.48,-0.2523,0.0674,0.3197,0.158149,32.997,-460.122242,-460.11351,-460.112566,-460.155635,9
94550,CC1CCC1C1(C)CC1,0.1813,91.85,-0.254,0.0794,0.3334,0.228808,38.219,-352.339653,-352.329902,-352.328958,-352.373731,9
94551,CC1CCC1C1(C)CO1,1.6891,84.9,-0.2592,0.0786,0.3377,0.204869,36.55,-388.26863,-388.259129,-388.258185,-388.302545,9
94552,CC1CCC1C1(O)CC1,1.3981,85.52,-0.2342,0.0628,0.2969,0.204593,37.422,-388.264734,-388.254978,-388.254034,-388.299058,9
94553,CC1COC1C1(C)CC1,1.6854,84.93,-0.2424,0.0782,0.3206,0.204958,36.5,-388.266232,-388.256585,-388.25564,-388.300852,9
94554,CC1COC1C1(C)CN1,2.0869,81.33,-0.2375,0.0745,0.312,0.19395,35.526,-404.309899,-404.30041,-404.299466,-404.344273,9
94555,CC1COC1C1(C)CO1,1.7651,77.69,-0.242,0.0728,0.3149,0.18115,34.794,-424.192489,-424.183208,-424.182263,-424.226431,9
94556,CC1COC1C1(O)CC1,1.1865,77.74,-0.2416,0.0663,0.3078,0.181183,35.395,-424.190958,-424.181581,-424.180636,-424.225224,9
94557,CC1OCC1C1(C)CC1,1.7222,84.68,-0.24,0.0835,0.3235,0.205088,36.418,-388.263248,-388.253741,-388.252797,-388.297531,9
94558,CC1OCC1C1(C)CO1,2.8175,77.62,-0.2417,0.0783,0.32,0.180933,34.891,-424.191287,-424.181947,-424.181003,-424.225427,9
94559,CC1OCC1C1(O)CC1,3.1914,78.32,-0.2326,0.0581,0.2907,0.180577,35.757,-424.187877,-424.178158,-424.177214,-424.223088,9
94560,OC1CCC1C1(O)CC1,2.6083,78.19,-0.2371,0.0542,0.2913,0.181852,35.505,-424.19507,-424.186003,-424.185059,-424.228608,9
94561,OC1COC1C1(O)CC1,1.1426,71.29,-0.2524,0.0671,0.3196,0.158957,32.867,-460.123523,-460.115051,-460.114107,-460.156654,9
94562,CC1CCC1C1CCC1,0.1019,92.75,-0.2696,0.0811,0.3507,0.23009,36.266,-352.340455,-352.331084,-352.33014,-352.374757,9
94563,CC1CCC1C1CCO1,1.5767,85.26,-0.2427,0.077,0.3197,0.206484,34.405,-388.265553,-388.256494,-388.25555,-388.299595,9
94564,CC1CCC1C1COC1,2.0401,84.88,-0.2409,0.0738,0.3148,0.206352,34.421,-388.258731,-388.24947,-388.248526,-388.293576,9
94565,CC1COC1C1CCC1,1.6945,85.83,-0.2377,0.0737,0.3115,0.206259,34.535,-388.264394,-388.255072,-388.254128,-388.299904,9
94566,CC1COC1C1CCO1,1.1229,77.96,-0.2341,0.0771,0.3111,0.182832,32.605,-424.189898,-424.181046,-424.180101,-424.223993,9
94567,CC1COC1C1COC1,2.7069,77.89,-0.2421,0.0667,0.3088,0.182466,32.683,-424.18219,-424.172981,-424.172037,-424.218567,9
94568,CC1OCC1C1CCC1,1.7544,85.53,-0.2388,0.0809,0.3197,0.206171,34.577,-388.26466,-388.2554,-388.254456,-388.2995,9
94569,CC1OCC1C1CCO1,3.1205,78.18,-0.2378,0.0742,0.312,0.182536,32.722,-424.18825,-424.179298,-424.178354,-424.22277,9
94570,CC1OCC1C1COC1,0.4333,77.8,-0.2461,0.0699,0.3161,0.182399,32.728,-424.182066,-424.172892,-424.171948,-424.217617,9
94571,OC1CCC1C1CCC1,1.4321,85.39,-0.2495,0.0634,0.313,0.206774,34.982,-388.267324,-388.258269,-388.257324,-388.301347,9
94572,OC1CCC1C1CCO1,2.8333,77.66,-0.2456,0.0692,0.3147,0.183813,32.538,-424.195255,-424.186767,-424.185823,-424.22871,9
94573,OC1CCC1C1COC1,3.3699,78.02,-0.2349,0.0653,0.3002,0.182643,33.299,-424.185616,-424.176513,-424.175568,-424.220612,9
94574,OC1COC1C1CCC1,2.3258,79.09,-0.2415,0.0586,0.3001,0.182489,33.45,-424.188456,-424.179355,-424.17841,-424.223319,9
94575,OC1COC1C1CCO1,1.8211,70.55,-0.2454,0.0649,0.3103,0.160038,30.618,-460.119855,-460.111608,-460.110664,-460.153413,9
94576,OC1COC1C1COC1,3.6596,71.14,-0.2393,0.0516,0.2909,0.15877,31.589,-460.106705,-460.097741,-460.096796,-460.142032,9
94577,CC(=O)CC1CCC1O,2.5761,78.61,-0.2458,-0.0117,0.2341,0.180226,36.321,-424.236388,-424.226323,-424.225379,-424.272647,9
94578,CC(=O)CC1OCC1O,3.678,72.55,-0.2394,-0.0067,0.2327,0.156075,34.715,-460.15724,-460.147216,-460.146272,-460.194271,9
94579,CC(=O)NC1CCC1O,3.9035,77.98,-0.237,0.0386,0.2755,0.169775,35.578,-440.309895,-440.299904,-440.29896,-440.346795,9
94580,CC(=O)OC1CCC1O,1.486,72.18,-0.2618,0.0084,0.2702,0.157408,34.154,-460.188516,-460.178962,-460.178017,-460.224153,9
94581,CC1CCC1CC(C)=O,2.4661,86.02,-0.2407,-0.0075,0.2332,0.203639,37.569,-388.310155,-388.299806,-388.298862,-388.346611,9
94582,CC1CCC1CC(N)=O,3.3028,82.51,-0.2426,0.0351,0.2777,0.19345,37.223,-404.381309,-404.371008,-404.370064,-404.418188,9
94583,CC1CCC1NC(C)=O,3.4062,84.63,-0.2397,0.0353,0.275,0.193265,36.932,-404.383241,-404.37298,-404.372036,-404.419957,9
94584,CC1CCC1NC(N)=O,3.511,80.49,-0.238,0.0576,0.2956,0.183025,36.426,-420.444636,-420.434847,-420.433903,-420.480108,9
94585,CC1CCC1OC(C)=O,1.8868,79.51,-0.2649,0.0184,0.2832,0.180715,35.565,-424.263277,-424.253269,-424.252325,-424.299726,9
94586,CC1CCC1OC(N)=O,2.3751,75.76,-0.2649,0.058,0.3229,0.170548,35.135,-440.327524,-440.317916,-440.316971,-440.363416,9
94587,CC1CC[NH+]1CC([O-])=O,5.628,75.83,-0.2386,0.0235,0.2621,0.170822,33.501,-440.30236,-440.293255,-440.292311,-440.336931,9
94588,CC1C[NH2+]C1CC([O-])=O,6.454,75.52,-0.2461,0.0288,0.275,0.171739,33.21,-440.307133,-440.298147,-440.297203,-440.341501,9
94589,CC1COC1CC(C)=O,3.4991,79.59,-0.237,-0.0077,0.2293,0.180334,35.636,-424.233392,-424.223321,-424.222377,-424.270011,9
94590,CC1COC1CC(N)=O,4.113,75.72,-0.2351,0.0361,0.2712,0.170771,34.744,-440.308424,-440.298908,-440.297964,-440.343646,9
94591,CC1[NH2+]CC1CC([O-])=O,5.3533,74.79,-0.2523,0.0193,0.2716,0.172009,33.945,-440.328291,-440.31918,-440.318236,-440.362522,9
94592,CC1OCC1CC(C)=O,3.1823,78.88,-0.24,-0.0157,0.2243,0.179867,35.827,-424.23439,-424.224191,-424.223246,-424.271113,9
94593,CC1OCC1CC(N)=O,4.2858,75.3,-0.2371,0.027,0.2641,0.169699,35.514,-440.305664,-440.295617,-440.294673,-440.342133,9
94594,CC1OCC1NC(C)=O,2.9016,77.03,-0.2476,0.0257,0.2733,0.169148,35.29,-440.305488,-440.295262,-440.294318,-440.343682,9
94595,CC1OCC1NC(N)=O,3.5371,73.04,-0.2481,0.0497,0.2978,0.159013,34.797,-456.367018,-456.35734,-456.356396,-456.402919,9
94596,CC1OCC1OC(C)=O,2.2215,72.24,-0.2517,0.0076,0.2593,0.15667,33.882,-460.184832,-460.174977,-460.174033,-460.22144,9
94597,CC1OCC1OC(N)=O,3.2831,68.44,-0.2486,0.0487,0.2973,0.146454,33.531,-476.249294,-476.239809,-476.238865,-476.284955,9
94598,C[NH+]1CCC1CC([O-])=O,5.6668,76.04,-0.2484,0.022,0.2703,0.17143,33.049,-440.302598,-440.293639,-440.292694,-440.336871,9
94599,NC(=O)CC1CCC1O,3.0837,75.27,-0.241,0.0374,0.2784,0.169968,36.023,-440.307689,-440.297739,-440.296795,-440.34425,9
94600,NC(=O)CC1OCC1O,5.2788,68.94,-0.2328,0.0389,0.2717,0.14681,33.745,-476.232121,-476.222688,-476.221744,-476.26747,9
94601,NC(=O)NC1CCC1O,3.5646,73.36,-0.2361,0.0592,0.2952,0.15941,35.09,-456.369967,-456.360386,-456.359441,-456.405282,9
94602,NC(=O)OC1CCC1O,3.3656,68.81,-0.2573,0.0498,0.3071,0.147239,33.663,-476.252397,-476.243253,-476.242309,-476.28766,9
94603,[NH3+]C1CCC1CC([O-])=O,16.6082,84.02,-0.156,-0.0294,0.1266,0.170887,34.048,-440.220527,-440.211194,-440.210249,-440.255922,9
94604,NC1C[NH2+]C1CC([O-])=O,5.4816,72.17,-0.2441,0.0261,0.2702,0.160978,32.74,-456.352812,-456.344036,-456.343091,-456.386866,9
94605,[NH3+]C1COC1CC([O-])=O,4.8516,73.85,-0.1536,0.0274,0.1809,0.14219,38.288,-476.167809,-476.156012,-476.155068,-476.208724,9
94606,OC1C[NH2+]C1CC([O-])=O,6.4496,68.63,-0.2462,0.0305,0.2767,0.148155,31.928,-476.232637,-476.22388,-476.222936,-476.267492,9
94607,CC1CCC1CC1CC1,0.1962,92.65,-0.2624,0.0852,0.3476,0.229421,37.208,-352.337294,-352.327606,-352.326661,-352.372247,9
94608,CC1CCC1CC1CO1,1.6231,86.14,-0.2609,0.0842,0.3451,0.20547,35.468,-388.260745,-388.251259,-388.250315,-388.29581,9
94609,CC1CCC1CN1CC1,0.9303,89.77,-0.2287,0.0849,0.3136,0.217688,36.151,-368.370801,-368.36129,-368.360346,-368.405564,9
94610,CC1CCC1OC1CC1,0.9296,86.63,-0.2394,0.0866,0.3259,0.205007,35.871,-388.259861,-388.250343,-388.249399,-388.295038,9
94611,CC1COC1CC1CC1,1.7207,85.86,-0.2376,0.0857,0.3233,0.205489,35.528,-388.2617,-388.252079,-388.251135,-388.297436,9
94612,CC1COC1CC1CO1,2.5639,79.09,-0.2437,0.0795,0.3231,0.1815,33.803,-424.185158,-424.175686,-424.174742,-424.22289,9
94613,CC1COC1CN1CC1,1.9667,82.8,-0.2291,0.0794,0.3085,0.193749,34.513,-404.295374,-404.285931,-404.284986,-404.330766,9
94614,CC1OCC1CC1CC1,1.8499,85.52,-0.238,0.087,0.325,0.205513,35.542,-388.261424,-388.251817,-388.250873,-388.297038,9
94615,CC1OCC1CC1CO1,1.6819,78.92,-0.2431,0.085,0.3281,0.181585,33.772,-424.184544,-424.175207,-424.174263,-424.219865,9
94616,CC1OCC1CN1CC1,1.5397,82.67,-0.2356,0.0838,0.3194,0.193766,34.48,-404.29473,-404.285316,-404.284372,-404.330088,9
94617,CC1OCC1OC1CC1,2.0708,79.1,-0.2435,0.0764,0.3199,0.181018,34.223,-424.181169,-424.171796,-424.170851,-424.216534,9
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94662,OC1CCC1COC=O,5.2512,73.07,-0.2713,0.0121,0.2834,0.157894,33.489,-460.166988,-460.157497,-460.156552,-460.202842,9
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94664,OC1COC1CCC=O,4.9057,73.53,-0.2438,-0.0142,0.2296,0.156763,33.825,-460.145215,-460.135403,-460.134459,-460.181669,9
94665,OC1COC1CNC=O,4.7895,70.45,-0.2439,0.0348,0.2787,0.146971,32.803,-476.217994,-476.208558,-476.207614,-476.253892,9
94666,OC1COC1COC=N,5.6882,70.69,-0.2457,0.0337,0.2793,0.146163,32.869,-476.183961,-476.174465,-476.17352,-476.219847,9
94667,OC1COC1COC=O,6.5674,65.95,-0.2616,0.0169,0.2785,0.134005,31.827,-496.08778,-496.078516,-496.077572,-496.123274,9
94668,CC12CC1(C)C(O)CC2,1.5356,84.86,-0.2511,0.0657,0.3168,0.205768,37.227,-388.304314,-388.294927,-388.293983,-388.337544,9
94669,CC12CC1(C)C(O)CO2,1.0654,77.75,-0.2269,0.073,0.2999,0.181668,35.708,-424.223305,-424.21416,-424.213216,-424.256432,9
94670,CC12CC1(O)C(O)CC2,2.2919,78.1,-0.2254,0.063,0.2884,0.18228,35.804,-424.231879,-424.222849,-424.221905,-424.264767,9
94671,CC12CC1(O)C(O)CO2,0.8148,70.55,-0.2183,0.0598,0.2782,0.158399,34.037,-460.148319,-460.139688,-460.138744,-460.180936,9
94672,CC12CC1(O)CCC2O,2.3454,78.1,-0.2501,0.0747,0.3249,0.182008,36.111,-424.227663,-424.218505,-424.217561,-424.260684,9
94673,CC12CCC(O)C1(C)N2,0.4893,81.86,-0.2239,0.0756,0.2995,0.194159,36.565,-404.350692,-404.341359,-404.340414,-404.383918,9
94674,CC12CCC(O)C1(C)O2,1.6138,77.93,-0.2471,0.0696,0.3167,0.181081,36.098,-424.23865,-424.229253,-424.228308,-424.272115,9
94675,CC1CCC2(C)CC12C,0.1904,92.4,-0.2461,0.0822,0.3283,0.229128,38.516,-352.379561,-352.369912,-352.368967,-352.412911,9
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94677,CC1CCC2(C)OC12C,1.7463,85.15,-0.2451,0.084,0.3291,0.204621,37.33,-388.315026,-388.305398,-388.304454,-388.348618,9
94678,CC1CCC2(O)CC12C,1.1418,85.1,-0.2478,0.0795,0.3273,0.20549,37.387,-388.304176,-388.294777,-388.293833,-388.337317,9
94679,CC1CCC2(O)CC12O,2.2416,77.5,-0.2305,0.0623,0.2929,0.181893,36.128,-424.227896,-424.218823,-424.217879,-424.260741,9
94680,CC1COC2(C)CC12C,1.3651,85.09,-0.2207,0.0802,0.3009,0.204821,37.195,-388.298493,-388.288956,-388.288012,-388.331902,9
94681,CC1COC2(C)CC12O,2.1383,78.04,-0.2218,0.0672,0.289,0.181062,36.119,-424.221782,-424.212467,-424.211523,-424.255032,9
94682,CC1OCC2(C)CC12C,1.5121,85.62,-0.2455,0.0824,0.3278,0.205046,36.969,-388.30411,-388.294624,-388.29368,-388.33743,9
94683,CC1OCC2(C)CC12O,1.368,78.49,-0.2496,0.0688,0.3184,0.1813,35.909,-424.227118,-424.217839,-424.216895,-424.260297,9
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94685,CC1OCC2(C)OC12C,2.371,78.55,-0.2471,0.0819,0.329,0.180464,35.746,-424.234565,-424.225129,-424.224185,-424.268099,9
94686,CC1OCC2(O)CC12C,1.5745,78.32,-0.2411,0.0659,0.307,0.18135,35.774,-424.226597,-424.2174,-424.216456,-424.259683,9
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94688,OC1CCC2(O)CC12O,2.1216,70.51,-0.2346,0.0686,0.3032,0.158336,34.932,-460.151936,-460.14308,-460.142136,-460.184673,9
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94690,CC12CC(C1)C(O)CO2,1.547,77.61,-0.2357,0.0702,0.3059,0.18317,33.732,-424.217167,-424.208823,-424.207879,-424.249427,9
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94692,CC1CCC2(C)CC1C2,0.083,92.07,-0.2717,0.0809,0.3526,0.2312,36.069,-352.372663,-352.363937,-352.362993,-352.405133,9
94693,CC1CCC2(C)CC1O2,1.5851,84.49,-0.2329,0.0799,0.3128,0.207071,34.761,-388.302447,-388.293884,-388.29294,-388.334859,9
94694,CC1CCC2(O)CC1C2,1.4255,84.62,-0.2504,0.0753,0.3257,0.207702,34.899,-388.3009,-388.292456,-388.291512,-388.333128,9
94695,CC1COC2(C)CC1C2,1.2509,85.21,-0.2329,0.085,0.3179,0.206873,34.828,-388.293082,-388.284559,-388.283615,-388.325384,9
94696,CC1COC2(C)CN1C2,0.2608,81.84,-0.2078,0.0821,0.2899,0.195083,34.083,-404.3211,-404.312681,-404.311737,-404.353344,9
94697,CC1OCC2(C)CC1C2,1.3361,85.19,-0.2401,0.0815,0.3216,0.206661,34.842,-388.293134,-388.28442,-388.283475,-388.32596,9
94698,CC1OCC2(C)CC1O2,1.2456,77.89,-0.232,0.0891,0.3211,0.182782,33.362,-424.222594,-424.214224,-424.21328,-424.254899,9
94699,CC1OCC2(O)CC1C2,0.6776,78.12,-0.2449,0.0711,0.316,0.183321,33.476,-424.222086,-424.213835,-424.212891,-424.254217,9
94700,OC1CCC2(O)CC1C2,1.8216,77.12,-0.2564,0.0675,0.3239,0.184103,33.782,-424.226038,-424.217797,-424.216852,-424.258168,9
94701,CC12CC1CC(O)CC2,1.4596,85.09,-0.253,0.0766,0.3296,0.207259,35.759,-388.300461,-388.291604,-388.29066,-388.333311,9
94702,CC12CC1CC(O)CO2,0.5595,78.0,-0.2239,0.0713,0.2953,0.182834,34.536,-424.216389,-424.207688,-424.206744,-424.249193,9
94703,CC12CCC(O)CC1N2,2.4466,81.49,-0.2325,0.0706,0.3031,0.195869,34.968,-404.346026,-404.337272,-404.336327,-404.378852,9
94704,CC12CCC(O)CC1O2,2.5585,78.02,-0.2571,0.0751,0.3323,0.182878,34.382,-424.234741,-424.226019,-424.225075,-424.26762,9
94705,CC12CN1CC(O)CC2,2.3241,81.88,-0.216,0.0724,0.2885,0.195124,35.11,-404.33448,-404.325643,-404.324699,-404.367431,9
94706,CC1CC2CC2(C)CO1,1.2114,85.78,-0.242,0.0849,0.3269,0.206677,35.442,-388.29884500000003,-388.289943,-388.288999,-388.331809,9
94707,CC1CC2CC2(O)CO1,1.9616,78.33,-0.2349,0.0761,0.311,0.182796,34.413,-424.22193,-424.213283,-424.212338,-424.254662,9
94708,CC1CC2NC2(C)CO1,2.5508,82.59,-0.2349,0.0736,0.3084,0.195079,34.729,-404.341998,-404.333194,-404.33225,-404.374931,9
94709,CC1CC2OC2(C)CO1,2.4296,78.7,-0.2505,0.0847,0.3352,0.182101,34.153,-424.228717,-424.219917,-424.218973,-424.261734,9
94710,CC1CCC2(C)CC2C1,0.1868,92.46,-0.252,0.0826,0.3346,0.230671,36.997,-352.375682,-352.366552,-352.365608,-352.408757,9
94711,CC1CCC2(C)CC2O1,1.3195,85.95,-0.2341,0.0881,0.3223,0.206081,35.791,-388.297025,-388.288025,-388.287081,-388.330076,9
94712,CC1CCC2(C)OC2C1,1.7547,85.33,-0.2536,0.0837,0.3373,0.206349,35.617,-388.310394,-388.3014,-388.300455,-388.343497,9
94713,CC1CCC2(O)CC2C1,1.2172,85.13,-0.245,0.0805,0.3255,0.20688,35.942,-388.300548,-388.291667,-388.290723,-388.33342,9
94714,CC1CCC2(O)CC2O1,1.9735,78.72,-0.2363,0.0794,0.3156,0.182265,34.748,-424.22115,-424.212391,-424.211447,-424.254005,9
94715,CC1CN2CC2(C)CO1,0.5004,82.52,-0.2163,0.0879,0.3042,0.194625,34.717,-404.3334,-404.324556,-404.323612,-404.366414,9
94716,CC1COC2(C)CC2C1,1.1869,85.33,-0.2204,0.0809,0.3013,0.206242,35.792,-388.293024,-388.284028,-388.283084,-388.326091,9
94717,CC1COC2(C)CC2O1,0.4599,78.95,-0.2244,0.0859,0.3103,0.18163,34.562,-424.212702,-424.203849,-424.202904,-424.245718,9
94718,CC1OCC2(C)CC2O1,1.6261,78.82,-0.2438,0.0909,0.3347,0.182234,34.12,-424.225182,-424.216459,-424.215515,-424.258035,9
94719,CC1OCC2(O)CC2O1,1.4883,71.6,-0.2449,0.0697,0.3146,0.158522,33.029,-460.147536,-460.139098,-460.138153,-460.180115,9
94720,OC1CCC2(O)CC2C1,2.0256,77.83,-0.2492,0.0727,0.3219,0.183425,34.719,-424.225147,-424.216532,-424.215588,-424.257804,9
94721,CC12CCC(O)C1CO2,0.6535,76.99,-0.2471,0.0651,0.3122,0.182931,33.885,-424.229216,-424.220598,-424.219654,-424.261975,9
94722,CC12CCC1C(O)CC2,1.571,83.96,-0.2502,0.0687,0.3189,0.207015,35.363,-388.300621,-388.291817,-388.290873,-388.333537,9
94723,CC12CCC1C(O)CO2,0.9452,77.27,-0.2416,0.0638,0.3054,0.182799,33.959,-424.224647,-424.215991,-424.215047,-424.257629,9
94724,CC12COC1C(O)CC2,2.7472,76.91,-0.2445,0.0596,0.3041,0.183726,33.172,-424.228432,-424.220094,-424.21915,-424.260945,9
94725,CC12COC1C(O)CO2,1.9556,70.51,-0.2442,0.0504,0.2946,0.158853,32.306,-460.143976,-460.135524,-460.13458,-460.17674,9
94726,CC1CCC2(C)CCC12,0.1341,91.57,-0.2705,0.0804,0.3508,0.230412,36.581,-352.376075,-352.366992,-352.366048,-352.409276,9
94727,CC1CCC2(C)COC12,1.7145,84.66,-0.2414,0.0781,0.3196,0.206721,34.827,-388.302995,-388.294171,-388.293227,-388.335913,9
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94745,CC1CCC2(NC12)C#N,3.5043,80.98,-0.2576,0.0182,0.2758,0.161241,31.864,-382.084566,-382.076328,-382.075383,-382.117174,9
94746,CC1CCC2(OC12)C#C,1.8736,82.59,-0.2497,0.0276,0.2773,0.158482,33.302,-385.860367,-385.851814,-385.85087,-385.893194,9
94747,CC1CCC2(OC12)C#N,4.5158,76.91,-0.284,0.0058,0.2898,0.148216,31.216,-401.965408,-401.957212,-401.956268,-401.998066,9
94748,CC1CNC2(CC12)C#N,4.528,80.35,-0.2326,0.0242,0.2568,0.161293,32.033,-382.075824,-382.06759,-382.066646,-382.108395,9
94749,CC1COC2(CC12)C#C,1.9757,82.57,-0.2254,0.0369,0.2623,0.15851,33.365,-385.846768,-385.838257,-385.837313,-385.879489,9
94750,CC1COC2(CC12)C#N,5.216,76.79,-0.2533,0.0163,0.2696,0.14835,31.206,-401.952878,-401.944735,-401.943791,-401.985437,9
94751,CC1NCC2(NC12)C#N,3.3955,78.11,-0.2298,0.0148,0.2446,0.149433,31.4,-398.119454,-398.111265,-398.110321,-398.152014,9
94752,CC1NCC2(OC12)C#N,4.5242,73.98,-0.2402,0.002,0.2422,0.136382,30.766,-418.000001,-417.991862,-417.990917,-418.032591,9
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94754,CC1OCC2(CC12)C#N,3.5864,77.38,-0.2738,0.025,0.2989,0.148645,31.03,-401.965093,-401.956983,-401.956039,-401.997596,9
94755,CC1OCC2(NC12)C#C,2.3253,80.13,-0.2368,0.029,0.2659,0.147194,32.449,-401.896834,-401.888427,-401.887483,-401.929536,9
94756,CC1OCC2(NC12)C#N,2.7583,74.52,-0.2647,0.0072,0.2719,0.136954,30.305,-418.001713,-417.993684,-417.99274,-418.034225,9
94757,CC1OCC2(OC12)C#C,2.0082,76.01,-0.2577,0.0167,0.2745,0.134203,31.725,-421.778171,-421.769832,-421.768888,-421.810899,9
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94759,CN1CCC2(CC12)C#N,4.1147,80.86,-0.2206,0.0358,0.2563,0.161154,31.738,-382.071058,-382.062877,-382.061933,-382.103616,9
94760,OC1CCC2(CC12)C#C,1.631,82.37,-0.2384,0.0452,0.2836,0.159192,33.693,-385.857391,-385.84885,-385.847906,-385.890158,9
94761,OC1CCC2(CC12)C#N,4.6532,76.57,-0.2747,0.0267,0.3014,0.14912,31.457,-401.965657,-401.957502,-401.956558,-401.998248,9
94762,OC1CCC2(NC12)C#C,1.5852,78.72,-0.2344,0.0315,0.2659,0.148198,32.559,-401.902635,-401.894361,-401.893417,-401.935258,9
94763,OC1CCC2(NC12)C#N,2.144,73.13,-0.26,0.0104,0.2704,0.137922,30.452,-418.008155,-418.000242,-417.999298,-418.040596,9
94764,OC1CCC2(OC12)C#C,1.6057,74.7,-0.2506,0.0203,0.2708,0.135156,31.904,-421.783433,-421.775212,-421.774268,-421.816074,9
94765,OC1CCC2(OC12)C#N,3.221,69.2,-0.2753,-0.0019,0.2734,0.124819,29.856,-437.88746,-437.879591,-437.878646,-437.919916,9
94766,OC1CNC2(CC12)C#N,4.5751,72.99,-0.2341,0.0178,0.2519,0.137604,30.889,-417.997263,-417.989212,-417.988268,-418.029777,9
94767,OC1COC2(CC12)C#C,1.68,75.23,-0.2306,0.0295,0.26,0.134808,32.206,-421.768221,-421.759888,-421.758943,-421.800908,9
94768,OC1COC2(CC12)C#N,4.9755,69.54,-0.2583,0.0092,0.2675,0.124562,30.096,-437.873819,-437.865827,-437.864883,-437.906387,9
94769,CC1CCC2(CC12)C=O,3.1686,83.96,-0.2439,-0.0125,0.2314,0.183079,33.454,-387.117399,-387.108771,-387.107827,-387.150477,9
94770,CC1CCC2(CN12)C=O,3.1327,79.95,-0.2418,-0.0232,0.2186,0.171222,32.687,-403.153234,-403.144747,-403.143803,-403.186188,9
94771,CC1CCC2(NC12)C=O,2.6466,81.41,-0.2529,-0.0261,0.2268,0.171661,32.598,-403.159609,-403.151134,-403.15019,-403.192572,9
94772,CC1CCC2(OC12)C=O,2.7657,76.76,-0.2558,-0.0345,0.2213,0.158728,32.028,-423.041857,-423.033382,-423.032437,-423.074936,9
94773,CC1COC2(CC12)C=O,4.4369,77.17,-0.2423,-0.017,0.2253,0.158704,32.038,-423.027954,-423.019532,-423.018588,-423.060934,9
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94775,CC1OCC2(NC12)C=O,3.0342,74.79,-0.2552,-0.0368,0.2184,0.147414,31.04,-439.077114,-439.068841,-439.067897,-439.109998,9
94776,CC1OCC2(OC12)C=O,2.4319,70.22,-0.2589,-0.0456,0.2133,0.134435,30.477,-458.958466,-458.950189,-458.949245,-458.99147,9
94777,OC1CCC2(CC12)C=O,2.6686,76.47,-0.2477,-0.0165,0.2312,0.15956,32.244,-423.03998,-423.031577,-423.030633,-423.072929,9
94778,OC1CCC2(NC12)C=O,1.6268,73.26,-0.2586,-0.0376,0.221,0.148364,30.909,-439.080798,-439.072728,-439.071783,-439.113753,9
94779,OC1CCC2(OC12)C=O,1.2254,69.11,-0.2628,-0.0414,0.2214,0.135322,30.693,-458.964621,-458.956456,-458.955511,-458.997533,9
94780,OC1COC2(CC12)C=O,3.7853,69.83,-0.2462,-0.021,0.2252,0.135017,30.889,-458.949099,-458.940861,-458.939917,-458.982024,9
94781,CC1CCC2(CC2)C1=O,2.7136,83.34,-0.234,-0.0117,0.2223,0.183046,33.738,-387.126695,-387.117967,-387.117023,-387.160034,9
94782,CC1CCC2(CN2)C1=O,3.9705,79.67,-0.2316,-0.0214,0.2102,0.171569,32.942,-403.160248,-403.151631,-403.150687,-403.193602,9
94783,CC1CCC2(CO2)C1=O,3.3449,75.89,-0.2389,-0.0347,0.2042,0.158702,32.276,-423.042096,-423.033544,-423.0326,-423.075464,9
94784,CC1COC2(CC2)C1=O,1.7391,76.79,-0.2367,-0.0219,0.2148,0.158663,32.418,-423.04297,-423.034431,-423.033487,-423.076164,9
94785,CC1NCC2(CN2)C1=O,3.5184,75.82,-0.2174,-0.0244,0.1929,0.160576,32.211,-419.195047,-419.186541,-419.185597,-419.228372,9
94786,CC1NCC2(CO2)C1=O,3.0592,72.03,-0.2227,-0.0371,0.1856,0.147752,31.519,-439.076498,-439.068088,-439.067144,-439.109762,9
94787,CC1OCC2(CC2)C1=O,1.9563,76.21,-0.2401,-0.0233,0.2168,0.158904,32.246,-423.042421,-423.033833,-423.032889,-423.075897,9
94788,CC1OCC2(CN2)C1=O,2.8986,72.63,-0.236,-0.0314,0.2046,0.147483,31.419,-439.075316,-439.066867,-439.065922,-439.108704,9
94789,CC1OCC2(CO2)C1=O,1.9825,68.81,-0.2432,-0.0444,0.1988,0.134693,30.717,-458.95626,-458.947914,-458.94697,-458.989561,9
94790,CN1CCC2(C1=O)CC2,3.5023,81.36,-0.2333,0.0344,0.2677,0.172332,32.597,-403.191768,-403.183054,-403.18211,-403.225195,9
94791,CN1CCC2(CN2)C1=O,4.7508,77.71,-0.2311,0.0249,0.2559,0.160939,31.768,-419.226088,-419.217517,-419.216573,-419.259407,9
94792,CN1CCC2(CO2)C1=O,4.1523,74.05,-0.2392,0.0118,0.251,0.148109,31.092,-439.109382,-439.100861,-439.099917,-439.142807,9
94793,OC1CCC2(CC2)C1=O,2.9486,76.14,-0.2475,-0.0253,0.2222,0.159762,32.182,-423.050614,-423.042339,-423.041394,-423.083436,9
94794,OC1CCC2(CN2)C1=O,3.9574,72.55,-0.2447,-0.0346,0.21,0.148213,31.401,-439.083747,-439.075568,-439.074624,-439.116611,9
94795,OC1CCC2(CO2)C1=O,3.1863,68.82,-0.2537,-0.0477,0.206,0.135332,30.755,-458.965084,-458.956972,-458.956028,-458.997904,9
94796,OC1CNC2(CC2)C1=O,2.3658,72.89,-0.2304,-0.0297,0.2006,0.148356,31.599,-439.08718,-439.079024,-439.07808,-439.119845,9
94797,OC1COC2(CC2)C1=O,1.4061,69.76,-0.2489,-0.0362,0.2127,0.135239,30.948,-458.964382,-458.95626,-458.955316,-458.997108,9
94798,CC1C(O)CCC11CC1,1.3737,84.64,-0.2572,0.0721,0.3293,0.206261,36.45,-388.292598,-388.283254,-388.282309,-388.326413,9
94799,CC1C(O)CCC11CO1,1.6205,77.42,-0.2546,0.065,0.3196,0.182129,34.903,-424.219481,-424.210324,-424.20938,-424.253469,9
94800,CC1C(O)COC11CC1,1.7886,78.29,-0.2219,0.0694,0.2913,0.181765,34.989,-424.214285,-424.205141,-424.204197,-424.248283,9
94801,CC1CCC2(CC2)C1C,0.156,91.88,-0.2611,0.078,0.3392,0.229839,37.587,-352.367467,-352.357941,-352.356997,-352.401339,9
94802,CC1CCC2(CC2)C1O,1.3561,85.54,-0.2572,0.0672,0.3244,0.206384,36.192,-388.295568,-388.286381,-388.285437,-388.329506,9
94803,CC1CCC2(CN2)C1O,2.9494,80.64,-0.2415,0.0688,0.3103,0.195747,34.715,-404.341659,-404.332885,-404.331941,-404.374862,9
94804,CC1CCC2(CO2)C1C,1.7984,84.71,-0.2546,0.0705,0.3251,0.205956,35.868,-388.294299,-388.285102,-388.284158,-388.328366,9
94805,CC1CCC2(CO2)C1O,3.0071,77.95,-0.2548,0.0574,0.3122,0.182185,34.735,-424.217948,-424.20885,-424.207906,-424.251754,9
94806,CC1COC2(CC2)C1C,1.544,85.28,-0.2229,0.0791,0.302,0.205566,36.213,-388.289656,-388.280319,-388.279375,-388.323407,9
94807,CC1COC2(CC2)C1O,2.4507,78.88,-0.2239,0.0617,0.2857,0.182218,34.775,-424.215708,-424.206761,-424.205817,-424.24943,9
94808,CC1OCC2(CC2)C1C,1.3908,85.34,-0.2393,0.085,0.3244,0.20573,36.016,-388.29115,-388.281841,-388.280897,-388.324976,9
94809,CC1OCC2(CC2)C1O,1.4625,77.93,-0.2403,0.0591,0.2993,0.182013,34.913,-424.214947,-424.205671,-424.204727,-424.249879,9
94810,CC1OCC2(CN2)C1C,1.0735,81.8,-0.2369,0.0736,0.3105,0.19465,35.019,-404.332727,-404.323608,-404.322664,-404.366504,9
94811,CC1OCC2(CN2)C1O,1.399,75.24,-0.2402,0.0638,0.304,0.170861,33.873,-440.255086,-440.246148,-440.245204,-440.288579,9
94812,CC1OCC2(CO2)C1C,2.0358,78.05,-0.2465,0.0752,0.3217,0.181888,34.293,-424.216319,-424.207343,-424.206398,-424.250038,9
94813,CC1OCC2(CO2)C1O,1.6166,70.25,-0.2506,0.0684,0.319,0.158834,32.661,-460.144076,-460.135568,-460.134624,-460.177038,9
94814,OC1CCC2(CC2)C1O,2.1546,77.23,-0.2535,0.0662,0.3197,0.183709,34.237,-424.224186,-424.21557,-424.214626,-424.257318,9
94815,OC1CCC2(CN2)C1O,4.0152,73.98,-0.2439,0.0631,0.307,0.17283,32.59,-440.270243,-440.262101,-440.261157,-440.303308,9
94816,OC1CCC2(CO2)C1O,3.2491,70.34,-0.2497,0.0547,0.3044,0.15991,32.175,-460.151541,-460.143406,-460.142462,-460.184573,9
94817,OC1COC2(CC2)C1O,1.4255,70.87,-0.2382,0.072,0.3101,0.159645,32.509,-460.144252,-460.136071,-460.135127,-460.176982,9
94818,CC1CCC2(CC2)C=C1,0.2837,93.57,-0.2207,0.0283,0.249,0.20743,34.84,-351.170606,-351.161993,-351.161049,-351.203494,9
94819,CC1CCC2(CN2)C=C1,1.7813,89.61,-0.2288,0.0211,0.2499,0.196159,33.922,-367.210885,-367.202421,-367.201477,-367.243708,9
94820,CC1CCC2(CO2)C=C1,1.9228,86.11,-0.2406,0.0089,0.2495,0.18335,33.233,-387.095823,-387.087432,-387.086488,-387.128649,9
94821,CC1COC2(CC2)C=C1,0.9938,86.96,-0.2212,0.0209,0.2421,0.183088,33.535,-387.088773,-387.080372,-387.079428,-387.121482,9
94822,CC1OCC2(CC2)C=C1,1.0639,86.86,-0.2291,0.021,0.2501,0.183181,33.41,-387.089386,-387.080974,-387.08003,-387.122163,9
94823,CC1OCC2(CN2)C=C1,1.6333,82.93,-0.2381,0.0134,0.2515,0.171877,32.482,-403.129056,-403.120797,-403.119853,-403.161774,9
94824,CC1OCC2(CO2)C=C1,2.5176,79.41,-0.2427,0.0011,0.2437,0.159106,31.767,-423.012632,-423.004471,-423.003527,-423.045274,9
94825,OC1CCC2(CC2)C=C1,1.8145,85.89,-0.2282,0.015,0.2432,0.184065,33.589,-387.095031,-387.086704,-387.08576,-387.127676,9
94826,OC1CCC2(CN2)C=C1,1.6359,81.91,-0.2355,0.008,0.2436,0.172785,32.665,-403.135076,-403.126905,-403.12596,-403.167654,9
94827,OC1CCC2(CO2)C=C1,1.2541,78.4,-0.2473,-0.0029,0.2444,0.159975,31.967,-423.019703,-423.01161,-423.010666,-423.052276,9
94828,OC1COC2(CC2)C=C1,1.6077,79.41,-0.228,0.014,0.2421,0.159376,32.479,-423.010159,-423.001898,-423.000954,-423.042828,9
94829,CC1CCC2(CC1)CC2,0.1495,92.79,-0.2594,0.0849,0.3443,0.231028,36.34,-352.378018,-352.369104,-352.36816,-352.411022,9
94830,CC1CCC2(CC2)CO1,1.1726,86.28,-0.2419,0.0866,0.3285,0.207102,34.789,-388.298367,-388.289696,-388.288752,-388.331206,9
94831,CC1CCC2(CC2)OC1,1.2336,85.92,-0.2375,0.0871,0.3246,0.207006,34.91,-388.297215,-388.288563,-388.287619,-388.329961,9
94832,CC1CCC2(CN2)CO1,2.6109,82.76,-0.2339,0.0736,0.3075,0.195783,33.912,-404.338989,-404.330443,-404.329499,-404.371795,9
94833,CC1CCC2(CO2)CC1,1.7337,85.63,-0.2555,0.079,0.3345,0.207069,34.722,-388.304155,-388.295458,-388.294514,-388.337116,9
94834,CC1CCC2(CO2)CO1,2.4578,79.14,-0.2429,0.0784,0.3213,0.182952,33.233,-424.22232,-424.213847,-424.212902,-424.255125,9
94835,CC1COC2(CC2)CO1,0.1804,79.43,-0.2335,0.0943,0.3278,0.182931,33.418,-424.215754,-424.207312,-424.206368,-424.24841,9
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94870,CC1CCC23CC12CC3,0.4283,88.42,-0.22,0.0811,0.3011,0.208073,33.526,-351.138826,-351.130746,-351.129802,-351.170774,9
94871,CC1CCC23CC12CO3,1.8512,80.7,-0.2216,0.0658,0.2874,0.184015,31.998,-387.051528,-387.043721,-387.042777,-387.083279,9
94872,CC1CCC23CC12OC3,1.7556,80.85,-0.222,0.0674,0.2894,0.183993,32.019,-387.051753,-387.043914,-387.04297,-387.083551,9
94873,CC1CCC23CCC12N3,1.9763,84.35,-0.2118,0.0712,0.283,0.196875,32.67,-367.177876,-367.169999,-367.169055,-367.209635,9
94874,CC1CCC23CCC12O3,2.0039,80.83,-0.2394,0.0805,0.3199,0.183867,32.132,-387.065354,-387.057471,-387.056527,-387.097204,9
94875,CC1COC23CC12CC3,1.3939,80.93,-0.2111,0.0778,0.2889,0.183785,32.178,-387.052326,-387.04441,-387.043466,-387.084243,9
94876,CC1COC23CC12OC3,1.2716,73.52,-0.2234,0.052,0.2753,0.159594,30.69,-422.962156,-422.95445,-422.953506,-422.993997,9
94877,CC1OCC23CC12CC3,1.3597,81.6,-0.2299,0.0789,0.3089,0.184121,31.915,-387.061823,-387.053973,-387.053029,-387.093638,9
94878,CC1OCC23CC12CO3,1.3277,73.99,-0.2336,0.0521,0.2857,0.15998,30.416,-422.972383,-422.96479,-422.963846,-423.004028,9
94879,CC1OCC23CC12OC3,1.0107,74.13,-0.2339,0.0531,0.287,0.159961,30.424,-422.972696,-422.965078,-422.964134,-423.004387,9
94880,CC1OCC23CCC12N3,1.5962,77.28,-0.2226,0.0765,0.299,0.172919,31.084,-403.100133,-403.092479,-403.091534,-403.131768,9
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94882,OC1CCC23CC12CC3,1.6669,81.38,-0.2273,0.0685,0.2958,0.184439,32.347,-387.061994,-387.054134,-387.053189,-387.093823,9
94883,OC1CCC23CC12CO3,2.2865,73.75,-0.2273,0.0536,0.2808,0.160415,30.78,-422.974594,-422.967032,-422.966088,-423.006191,9
94884,OC1CCC23CC12OC3,1.1563,73.53,-0.2285,0.0519,0.2803,0.160415,30.808,-422.975181,-422.967575,-422.966631,-423.006856,9
94885,OC1CCC23CCC12N3,2.7214,77.86,-0.2142,0.066,0.2802,0.173076,31.556,-403.102536,-403.094825,-403.093881,-403.13423,9
94886,OC1CCC23CCC12O3,2.0255,74.24,-0.2419,0.0685,0.3104,0.160114,30.996,-422.989647,-422.981943,-422.980999,-423.021406,9
94887,OC1COC23CC12CC3,1.4361,74.03,-0.2175,0.0574,0.275,0.160112,30.994,-422.974255,-422.966555,-422.96561,-423.006075,9
94888,OC1COC23CC12OC3,0.8292,66.41,-0.2319,0.0441,0.276,0.136073,29.277,-458.885561,-458.878196,-458.877251,-458.917141,9
94889,CC1CCC2=C1CCC2,0.1216,92.17,-0.213,0.0394,0.2524,0.208446,33.577,-351.195804,-351.187206,-351.186262,-351.228978,9
94890,CC1CCC2=C1COC2,1.9137,84.85,-0.2188,0.0295,0.2482,0.184373,31.971,-387.109639,-387.10122,-387.100276,-387.142793,9
94891,CC1OCC2=C1CCC2,1.7848,85.0,-0.2189,0.0303,0.2492,0.184247,32.095,-387.11472,-387.106279,-387.105335,-387.147921,9
94892,CC1OCC2=C1COC2,0.1837,77.85,-0.2277,0.0192,0.2469,0.160131,30.502,-423.027041,-423.018781,-423.017837,-423.060222,9
94893,OC1CCC2=C1CCC2,1.3155,85.12,-0.2197,0.0314,0.2511,0.184885,32.416,-387.1194,-387.111009,-387.110065,-387.152461,9
94894,OC1CCC2=C1COC2,2.937,77.86,-0.2236,0.0206,0.2442,0.160771,30.816,-423.032747,-423.02453,-423.023586,-423.065806,9
94895,CC1CCC2=CCCC12,0.3527,90.96,-0.2213,0.0284,0.2497,0.208792,33.213,-351.188037,-351.179811,-351.178867,-351.220559,9
94896,CC1CCC2=CCOC12,1.597,83.68,-0.2258,0.0169,0.2427,0.184544,31.751,-387.107622,-387.099496,-387.098552,-387.140242,9
94897,CC1COC2=NCCC12,3.8848,78.95,-0.2403,0.0333,0.2736,0.174117,30.367,-403.177982,-403.170289,-403.169345,-403.210032,9
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94900,CC1OCC2=CCOC12,1.7835,76.7,-0.2386,0.0043,0.2429,0.1604,30.253,-423.0252,-423.017295,-423.016351,-423.057693,9
94901,OC1CCC2=CCCC12,1.4933,84.01,-0.2307,0.0188,0.2495,0.185343,31.878,-387.116091,-387.108142,-387.107198,-387.148494,9
94902,OC1CCC2=CCOC12,2.3982,77.3,-0.2217,0.0198,0.2415,0.16081,30.53,-423.029237,-423.021348,-423.020404,-423.061683,9
94903,OC1COC2=NCCC12,4.4737,72.49,-0.2406,0.0321,0.2727,0.15031,29.183,-439.101957,-439.094487,-439.093543,-439.133828,9
94904,CC1CCC2C(C#C)C12,0.8735,87.68,-0.238,0.0485,0.2865,0.18335,34.259,-349.930119,-349.921512,-349.920568,-349.962871,9
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94910,CC1COC2C(C#C)C12,1.5839,80.55,-0.2256,0.0446,0.2702,0.15917,32.783,-385.844713,-385.836292,-385.835347,-385.877408,9
94911,CC1COC2C(C#N)C12,4.3561,75.05,-0.2502,0.0261,0.2763,0.149011,30.599,-401.953219,-401.945187,-401.944243,-401.985728,9
94912,CC1OCC2C(C#C)C12,1.7927,81.12,-0.2392,0.0494,0.2886,0.159017,32.702,-385.852406,-385.844007,-385.843063,-385.885037,9
94913,CC1OCC2C(C#N)C12,5.0344,75.75,-0.2627,0.0301,0.2928,0.148839,30.542,-401.960894,-401.952882,-401.951938,-401.993332,9
94914,CN1CCC2C(C#N)C12,4.7828,79.48,-0.2146,0.031,0.2456,0.161199,31.32,-382.065755,-382.057516,-382.056571,-382.098718,9
94915,OC1CCC2C(C#C)C12,1.7531,80.07,-0.2489,0.0376,0.2865,0.1601,32.752,-385.856397,-385.848154,-385.84721,-385.888922,9
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94918,OC1CCN2C(C#N)C12,3.8025,71.57,-0.2533,0.0133,0.2667,0.137472,30.147,-417.992982,-417.985025,-417.984081,-418.025491,9
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94920,OC1COC2C(C#N)C12,3.8614,67.66,-0.2598,0.0134,0.2732,0.125512,29.153,-437.877532,-437.869846,-437.868902,-437.909829,9
94921,CC1CCC2C(C=O)C12,3.6153,83.28,-0.2394,-0.017,0.2223,0.183354,33.164,-387.105991,-387.09731,-387.096365,-387.139457,9
94922,CC1CCC2C(C=O)N12,3.4843,80.43,-0.24,-0.0302,0.2098,0.171471,32.375,-403.141798,-403.133327,-403.132383,-403.174892,9
94923,CC1CCC2C1N2C=O,3.7191,79.13,-0.2462,0.0095,0.2557,0.172217,31.846,-403.165339,-403.156986,-403.156041,-403.198239,9
94924,CC1CCN2C(C=O)C12,2.0112,79.59,-0.2353,-0.0332,0.2021,0.171673,32.137,-403.140735,-403.132257,-403.131313,-403.173825,9
94925,CC1COC2C(C=O)C12,3.7422,76.16,-0.2382,-0.0203,0.2178,0.159178,31.651,-423.021454,-423.012959,-423.012015,-423.054912,9
94926,CC1OCC2C(C=O)C12,3.6974,76.31,-0.2389,-0.0191,0.2198,0.159464,31.461,-423.031536,-423.02324,-423.022296,-423.064498,9
94927,CC1OCC2C1N2C=O,3.3752,74.52,-0.2526,-0.0033,0.2494,0.147428,30.684,-439.084953,-439.07664,-439.075695,-439.118112,9
94928,OC1CCC2C(C=O)C12,4.667,76.1,-0.2363,-0.0104,0.2259,0.159914,31.874,-423.029546,-423.021107,-423.020163,-423.062937,9
94929,OC1CCC2C1N2C=O,2.4108,73.76,-0.2496,-0.002,0.2477,0.148144,31.008,-439.090251,-439.081991,-439.081047,-439.123285,9
94930,OC1CCN2C(C=O)C12,2.1131,71.94,-0.2368,-0.0261,0.2107,0.148036,30.863,-439.063341,-439.055142,-439.054198,-439.096175,9
94931,OC1COC2C(C=O)C12,4.2897,68.85,-0.2341,-0.0134,0.2207,0.135758,30.144,-458.946919,-458.938875,-458.937931,-458.979886,9
94932,CC1(C)C2C(O)CCN12,2.0084,81.64,-0.2167,0.0645,0.2811,0.194066,36.088,-404.331895,-404.322507,-404.321563,-404.365553,9
94933,CC1(C)C2CCC(O)C12,1.4054,85.23,-0.247,0.072,0.319,0.20607,36.782,-388.293827,-388.284366,-388.283422,-388.327477,9
94934,CC1(C)C2OCC(O)C12,1.8306,78.65,-0.2305,0.0649,0.2954,0.181671,35.262,-424.210883,-424.201667,-424.200723,-424.244418,9
94935,CC1(O)C2CCC(O)C12,2.3013,77.94,-0.2394,0.0704,0.3098,0.182038,35.811,-424.218975,-424.209709,-424.208765,-424.252535,9
94936,CC1(O)C2OCC(O)C12,1.4234,70.73,-0.2334,0.0674,0.3008,0.158205,34.079,-460.135437,-460.126607,-460.125663,-460.168512,9
94937,CC1CCC2C1C2(C)C,0.0855,92.44,-0.2508,0.0802,0.331,0.229441,38.02,-352.370117,-352.360368,-352.359424,-352.40411,9
94938,CC1CCC2C1C2(C)O,1.3671,85.05,-0.2393,0.0736,0.3129,0.205681,36.947,-388.295307,-388.285853,-388.284909,-388.328953,9
94939,CC1COC2C1C2(C)C,1.4504,85.76,-0.2295,0.0892,0.3188,0.205142,36.617,-388.289924,-388.280403,-388.279459,-388.323644,9
94940,CC1COC2C1C2(C)O,0.513,78.32,-0.2247,0.0745,0.2993,0.181414,35.497,-424.214198,-424.205004,-424.20406,-424.247564,9
94941,CC1OCC2C1C2(C)C,1.4237,85.63,-0.2398,0.0842,0.324,0.205418,36.472,-388.29789,-388.288518,-388.287574,-388.331257,9
94942,CC1OCC2C1C2(C)O,1.151,78.25,-0.2406,0.0771,0.3177,0.181769,35.324,-424.222308,-424.213261,-424.212317,-424.255343,9
94943,CC1CCC2C1CC2=O,2.8231,82.25,-0.2361,-0.0174,0.2187,0.183365,32.659,-387.121132,-387.112746,-387.111801,-387.154458,9
94944,CC1CCC2C1NC2=O,3.8132,78.92,-0.2427,0.0351,0.2778,0.172878,31.968,-403.191929,-403.183656,-403.182712,-403.224966,9
94945,CC1CCC2C1OC2=N,2.8931,79.85,-0.2582,0.0291,0.2874,0.172905,31.437,-403.170359,-403.162283,-403.161339,-403.203143,9
94946,CC1CCC2C1OC2=O,4.3031,74.56,-0.2674,0.0117,0.2792,0.160933,30.396,-423.074835,-423.066916,-423.065972,-423.107526,9
94947,CC1CCC2N1CC2=O,2.4929,78.44,-0.2285,-0.0247,0.2038,0.171741,31.752,-403.158252,-403.150088,-403.149144,-403.191054,9
94948,CC1CCN2C1CC2=O,3.7131,78.78,-0.2387,0.0149,0.2537,0.173016,31.271,-403.184845,-403.176775,-403.17583,-403.21762,9
94949,CC1CNC2C1OC2=N,2.1283,75.97,-0.2304,0.0237,0.2541,0.161756,30.644,-419.213603,-419.205715,-419.204771,-419.245996,9
94950,CC1CNC2C1OC2=O,3.4137,70.76,-0.2321,0.0057,0.2378,0.149736,29.646,-439.117339,-439.109605,-439.108661,-439.149646,9
94951,CC1COC2C1CC2=O,3.5043,74.58,-0.2289,-0.0335,0.1954,0.159379,31.08,-423.03869,-423.030562,-423.029618,-423.071847,9
94952,CC1COC2C1NC2=O,4.5204,71.42,-0.2349,0.0209,0.2558,0.148966,30.293,-439.111961,-439.104021,-439.103076,-439.144553,9
94953,CC1COC2C1OC2=N,3.2174,72.41,-0.2597,0.0126,0.2723,0.148966,29.766,-439.090172,-439.082415,-439.08147,-439.122527,9
94954,CC1COC2C1OC2=O,4.1622,67.12,-0.2576,-0.0056,0.252,0.136986,28.752,-458.9936,-458.986001,-458.985057,-459.025859,9
94955,CC1OCC2C1CC2=O,3.1516,74.89,-0.2381,-0.0242,0.2139,0.15944,31.049,-423.045118,-423.037014,-423.03607,-423.078256,9
94956,CC1OCC2C1NC2=O,3.967,71.51,-0.2472,0.0279,0.2751,0.149015,30.235,-439.116522,-439.108635,-439.107691,-439.148952,9
94957,CC1OCC2C1OC2=N,3.0319,72.48,-0.2616,0.0229,0.2845,0.148991,29.747,-439.094437,-439.086719,-439.085774,-439.126682,9
94958,CC1OCC2C1OC2=O,4.4457,67.31,-0.2661,0.005,0.271,0.13701,28.703,-458.998509,-458.990956,-458.990012,-459.030662,9
94959,OC1CCC2C1CC2=O,1.4891,74.3,-0.2419,-0.0259,0.2159,0.159853,31.481,-423.047397,-423.03932,-423.038376,-423.080201,9
94960,OC1CCC2C1NC2=O,3.6653,71.62,-0.2452,0.0328,0.2779,0.149268,30.791,-439.115215,-439.107185,-439.106241,-439.148101,9
94961,OC1CCC2C1OC2=N,2.8371,71.97,-0.2626,0.0265,0.2891,0.149477,30.093,-439.09895,-439.091249,-439.090305,-439.131095,9
94962,OC1CCC2C1OC2=O,4.099,66.85,-0.2707,0.0085,0.2792,0.137503,29.05,-459.003447,-458.995912,-458.994968,-459.035496,9
94963,OC1CCN2C1CC2=O,3.8203,71.75,-0.2411,0.0114,0.2525,0.149349,30.036,-439.109372,-439.10162,-439.100676,-439.141756,9
94964,OC1CNC2C1OC2=N,0.9146,68.5,-0.2429,0.0149,0.2578,0.138712,28.98,-455.138173,-455.130801,-455.129857,-455.17003,9
94965,OC1CNC2C1OC2=O,3.3746,63.64,-0.2351,0.0017,0.2368,0.125786,28.599,-475.038547,-475.03091,-475.029965,-475.070916,9
94966,OC1COC2C1CC2=O,3.303,67.74,-0.2315,-0.036,0.1955,0.135621,29.897,-458.961475,-458.95358,-458.952636,-458.994376,9
94967,OC1COC2C1NC2=N,4.0835,69.5,-0.2351,0.0276,0.2628,0.137157,30.214,-455.127838,-455.119927,-455.118983,-455.160333,9
94968,OC1COC2C1NC2=O,4.204,64.43,-0.2382,0.0177,0.2559,0.125221,29.112,-475.034114,-475.026391,-475.025447,-475.06654,9
94969,OC1COC2C1OC2=N,2.9726,65.3,-0.263,0.0089,0.2719,0.12517,28.608,-475.011337,-475.003778,-475.002834,-475.043556,9
94970,OC1COC2C1OC2=O,3.8567,60.15,-0.2615,-0.0097,0.2518,0.113195,27.586,-494.914594,-494.907202,-494.906258,-494.946704,9
94971,CC1CCC2C3CC12C3,0.2915,89.3,-0.258,0.0842,0.3422,0.208545,32.494,-351.105083,-351.097258,-351.096314,-351.137139,9
94972,CC1CCC2C3CC12O3,2.0965,81.7,-0.2299,0.076,0.306,0.18379,31.654,-387.012137,-387.004363,-387.003419,-387.04425,9
94973,CC1COC2C3CC12C3,1.622,82.17,-0.2463,0.0817,0.328,0.184566,30.892,-387.024922,-387.017371,-387.016426,-387.05669,9
94974,CC1COC2C3CC12O3,1.6781,74.73,-0.2382,0.055,0.2932,0.1596,30.131,-422.927875,-422.920353,-422.919409,-422.959665,9
94975,CC1OCC2C3CC12C3,1.4681,82.59,-0.2403,0.088,0.3283,0.184667,30.859,-387.024824,-387.017293,-387.016348,-387.0566,9
94976,CC1OCC2C3CC12O3,1.2353,75.15,-0.2427,0.0682,0.3109,0.159677,30.105,-422.928568,-422.921072,-422.920127,-422.960364,9
94977,CC1OCC2N3CC12C3,1.4155,78.9,-0.2251,0.0648,0.2899,0.172823,30.245,-403.043777,-403.03631,-403.035366,-403.075522,9
94978,OC1CCC2C3CC12C3,1.4575,82.26,-0.2592,0.0728,0.332,0.185055,31.248,-387.027668,-387.020103,-387.019159,-387.059565,9
94979,OC1CCC2C3CC12O3,2.904,74.74,-0.2326,0.0652,0.2978,0.160075,30.474,-422.933858,-422.926287,-422.925343,-422.966041,9
94980,OC1COC2C3CC12C3,1.7115,75.23,-0.2493,0.0602,0.3095,0.160876,29.71,-422.946236,-422.938873,-422.937928,-422.978071,9
94981,OC1COC2C3CC12N3,0.7479,71.36,-0.2383,0.0612,0.2995,0.149222,29.169,-438.976473,-438.969187,-438.968243,-439.008217,9
94982,OC1COC2C3CC12O3,0.9736,67.62,-0.2417,0.0445,0.2863,0.135982,28.871,-458.849926,-458.842638,-458.841694,-458.881661,9
94983,CC1CCC2C3CC1C23,0.2115,87.91,-0.2423,0.0834,0.3257,0.209338,32.352,-351.147534,-351.139819,-351.138874,-351.179193,9
94984,CC1CCC2C3OC1C23,1.5552,80.68,-0.2241,0.0804,0.3045,0.185023,30.934,-387.068348,-387.060839,-387.059895,-387.099903,9
94985,CC1COC2C3CC1C23,1.4566,80.55,-0.2237,0.0814,0.305,0.185261,30.892,-387.063226,-387.055711,-387.054767,-387.094805,9
94986,CC1COC2C3OC1C23,1.537,73.37,-0.2156,0.0686,0.2842,0.160888,29.499,-422.981263,-422.973964,-422.97302,-423.012704,9
94987,CC1OCC2C3C1CN23,1.7584,76.84,-0.2302,0.0759,0.3062,0.173421,30.092,-403.104996,-403.097597,-403.096653,-403.136432,9
94988,CC1OCC2C3CC1C23,1.3223,81.39,-0.2324,0.0868,0.3192,0.185003,30.926,-387.070699,-387.063197,-387.062253,-387.102182,9
94989,CC1OCC2C3CC1N23,0.6549,77.64,-0.2293,0.0853,0.3146,0.173397,30.084,-403.112713,-403.1053,-403.104356,-403.144168,9
94990,CC1OCC2C3OC1C23,2.3787,74.28,-0.2277,0.0782,0.3059,0.160582,29.488,-422.984792,-422.977483,-422.976539,-423.016238,9
94991,OC1CCC2C3C1CN23,0.6705,76.16,-0.2286,0.06,0.2886,0.174332,30.261,-403.108377,-403.100993,-403.100048,-403.139885,9
94992,OC1CCC2C3CC1C23,1.3741,80.81,-0.2458,0.0784,0.3242,0.185919,31.101,-387.07273,-387.065269,-387.064325,-387.104202,9
94993,OC1CCC2C3CC1N23,2.3121,77.12,-0.2248,0.0713,0.2961,0.174178,30.367,-403.113874,-403.106457,-403.105513,-403.145367,9
94994,OC1CCC2C3OC1C23,2.0714,73.15,-0.2321,0.0708,0.3029,0.161727,29.605,-422.993741,-422.986548,-422.985604,-423.025073,9
94995,OC1CCN2C3CC1C23,1.1002,77.74,-0.2302,0.0786,0.3088,0.173797,30.378,-403.108295,-403.100933,-403.099989,-403.139713,9
94996,OC1COC2C3CC1C23,0.6809,73.53,-0.2283,0.0702,0.2985,0.16177,29.667,-422.986844,-422.979589,-422.978645,-423.018223,9
94997,OC1COC2C3OC1C23,1.8848,66.32,-0.2202,0.0614,0.2816,0.137278,28.298,-458.902707,-458.89567,-458.894726,-458.933894,9
94998,CC1CCC2C3CC2C13,0.2093,88.69,-0.2777,0.0839,0.3615,0.209511,31.643,-351.129199,-351.121696,-351.120752,-351.160681,9
94999,CC1CCC2C3OC2C13,2.2205,80.69,-0.228,0.0679,0.2958,0.184865,30.666,-387.040864,-387.033446,-387.032502,-387.072376,9
95000,CC1COC2C3CC2C13,1.3247,81.49,-0.2361,0.0905,0.3266,0.185464,30.189,-387.051274,-387.044009,-387.043065,-387.082602,9
95001,CC1COC2C3CC2N13,0.3294,78.43,-0.2114,0.0905,0.3019,0.173083,29.792,-403.078662,-403.071453,-403.070509,-403.109921,9
95002,CC1COC2C3OC2C13,2.157,73.64,-0.2346,0.0671,0.3017,0.160797,29.161,-422.961258,-422.954085,-422.95314,-422.992613,9
95003,CC1OCC2C3CC2C13,1.2115,81.96,-0.2409,0.0893,0.3302,0.185185,30.256,-387.050619,-387.043268,-387.042324,-387.082116,9
95004,CC1OCC2C3CN2C13,1.3056,78.6,-0.2307,0.087,0.3177,0.173502,29.508,-403.080003,-403.072766,-403.071822,-403.111388,9
95005,CC1OCC2C3OC2C13,1.2152,74.02,-0.2359,0.0692,0.3051,0.160557,29.273,-422.960832,-422.953573,-422.952629,-422.992341,9
95006,CN1CCC2C3OC2C13,2.1782,78.74,-0.2101,0.0726,0.2827,0.173016,29.879,-403.076736,-403.069432,-403.068488,-403.108144,9
95007,CN1CCN2C3CC2C13,1.3713,83.37,-0.206,0.0866,0.2926,0.185329,30.433,-383.192302,-383.184967,-383.184023,-383.223638,9
95008,OC1CCC2C3CC2C13,1.6085,81.33,-0.2528,0.0683,0.3211,0.186008,30.499,-387.054507,-387.0472,-387.046256,-387.085888,9
95009,OC1CCC2C3OC2C13,3.2324,73.88,-0.2288,0.0616,0.2904,0.161366,29.365,-422.966173,-422.95903,-422.958086,-422.997476,9
95010,OC1COC2C3CC2C13,1.4814,74.11,-0.2402,0.0774,0.3176,0.161975,28.947,-422.976314,-422.969297,-422.968353,-423.007528,9
95011,OC1COC2C3NC2C13,1.1963,70.35,-0.2383,0.0659,0.3042,0.150439,28.277,-439.007943,-439.001013,-439.000069,-439.039144,9
95012,OC1COC2C3OC2C13,1.1573,66.36,-0.2429,0.0533,0.2961,0.137275,27.909,-458.884905,-458.877988,-458.877044,-458.916145,9
95013,CC1CCC2C3CC3C12,0.2752,87.23,-0.2375,0.0774,0.3149,0.208663,32.786,-351.139695,-351.13174,-351.130796,-351.171795,9
95014,CC1CCC2C3OC3C12,1.7038,80.26,-0.2432,0.078,0.3212,0.184473,31.176,-387.067191,-387.059511,-387.058567,-387.099083,9
95015,CC1COC2C3CC3C12,1.61,80.02,-0.2354,0.0779,0.3133,0.184769,31.162,-387.062777,-387.055026,-387.054082,-387.094827,9
95016,CC1COC2C3CN3C12,0.9196,76.44,-0.2337,0.0677,0.3014,0.173087,30.352,-403.098593,-403.09096,-403.090015,-403.130516,9
95017,CC1COC2C3NC3C12,2.4349,76.88,-0.2189,0.072,0.291,0.17343,30.314,-403.103148,-403.095644,-403.0947,-403.134846,9
95018,CC1COC2C3OC3C12,2.1973,72.96,-0.2328,0.0684,0.3012,0.160613,29.541,-422.987636,-422.980222,-422.979278,-423.019329,9
95019,CC1OCC2C1C1CN21,1.594,76.87,-0.2312,0.0772,0.3084,0.172989,30.278,-403.104487,-403.096976,-403.096031,-403.136208,9
95020,CC1OCC2C3CC3C12,1.5154,80.68,-0.2283,0.0831,0.3114,0.184858,31.041,-387.066871,-387.0593,-387.058356,-387.09849,9
95021,CC1OCC2C3CN3C12,1.393,77.02,-0.2303,0.0766,0.307,0.173168,30.232,-403.103946,-403.09647,-403.095526,-403.135506,9
95022,CC1OCC2C3NC3C12,3.1971,77.03,-0.2256,0.0704,0.2959,0.173271,30.351,-403.09952,-403.091904,-403.09096,-403.131859,9
95023,CC1OCC2C3OC3C12,2.5702,73.04,-0.2394,0.0693,0.3086,0.160556,29.556,-422.984461,-422.97701,-422.976066,-423.016374,9
95024,OC1CCC2C1C1CN21,2.2843,76.8,-0.2274,0.0609,0.2883,0.173373,30.741,-403.102384,-403.094873,-403.093929,-403.134129,9
95025,OC1CCC2C3CC3C12,1.2348,80.21,-0.2374,0.0682,0.3056,0.184954,31.634,-387.062381,-387.054598,-387.053654,-387.094569,9
95026,OC1CCC2C3CN3C12,2.9161,76.64,-0.2229,0.0563,0.2792,0.173442,30.74,-403.098146,-403.090542,-403.089598,-403.130002,9
95027,OC1CCC2C3NC3C12,3.2637,76.85,-0.2308,0.0664,0.2972,0.174601,29.757,-403.110614,-403.103588,-403.102644,-403.141731,9
95028,OC1CCC2C3OC3C12,2.4262,72.54,-0.2473,0.072,0.3192,0.161197,29.721,-422.992167,-422.984842,-422.983898,-423.023878,9
95029,OC1COC2C3CC3C12,1.3927,73.12,-0.237,0.0599,0.2969,0.160993,29.976,-422.984433,-422.976844,-422.9759,-423.016611,9
95030,OC1COC2C3CN3C12,1.2325,69.67,-0.2369,0.0517,0.2886,0.149565,28.916,-439.023619,-439.016416,-439.015472,-439.055028,9
95031,OC1COC2C3NC3C12,2.9616,69.36,-0.2318,0.0632,0.295,0.150473,28.43,-439.029718,-439.022731,-439.021787,-439.06104,9
95032,OC1COC2C3OC3C12,2.2741,65.45,-0.2448,0.0602,0.305,0.137479,27.88,-458.912271,-458.905324,-458.90438,-458.943568,9
95033,CC1CCC2C=CCC12,0.2234,89.33,-0.2327,0.0319,0.2646,0.208987,32.905,-351.190901,-351.18275,-351.181806,-351.223648,9
95034,CC1CCC2N=COC12,1.7149,77.6,-0.2458,0.0244,0.2702,0.17415,30.097,-403.190771,-403.183145,-403.182201,-403.222876,9
95035,CC1COC2C=CCC12,1.6715,81.89,-0.2413,0.0211,0.2624,0.185313,31.242,-387.113043,-387.105159,-387.104215,-387.145759,9
95036,CC1OCC2C=CCC12,1.2867,82.76,-0.2364,0.0273,0.2638,0.185174,31.188,-387.114347,-387.106444,-387.1055,-387.147326,9
95037,CC1OCC2N=COC12,1.9448,71.1,-0.2549,0.0182,0.2731,0.150183,28.402,-439.112583,-439.10525,-439.104306,-439.144414,9
95038,OC1CCC2C=CCC12,1.3571,82.21,-0.2324,0.0327,0.2651,0.185645,31.606,-387.116897,-387.109059,-387.108115,-387.149221,9
95039,OC1CCC2N=COC12,0.5557,70.08,-0.254,0.0132,0.2672,0.15093,28.635,-439.115604,-439.108416,-439.107472,-439.147232,9
95040,OC1COC2C=CCC12,1.0729,74.88,-0.2429,0.0212,0.2641,0.161724,30.054,-423.03761,-423.029964,-423.029019,-423.070031,9
95041,CC1CCC2CC(=O)C12,2.7686,81.6,-0.2337,-0.0199,0.2138,0.183446,32.648,-387.123628,-387.115325,-387.114381,-387.156604,9
95042,CC1CCC2CC(=O)N12,3.5379,78.81,-0.2356,0.0158,0.2513,0.172956,31.382,-403.186903,-403.178834,-403.17789,-403.219504,9
95043,CC1CCC2NC(=O)C12,3.6401,78.34,-0.2416,0.0347,0.2763,0.173091,31.833,-403.197411,-403.189293,-403.188349,-403.229941,9
95044,CC1CCC2OC(=N)C12,2.7023,79.08,-0.2594,0.0281,0.2875,0.172983,31.366,-403.176188,-403.16823,-403.167286,-403.208538,9
95045,CC1CCC2OC(=O)C12,4.1371,73.94,-0.2666,0.011,0.2776,0.161114,30.276,-423.080832,-423.073063,-423.072119,-423.113056,9
95046,CC1CCN2CC(=O)C12,2.4075,78.14,-0.227,-0.0254,0.2016,0.171914,31.665,-403.156173,-403.148034,-403.14709,-403.188939,9
95047,CC1COC2CC(=O)C12,1.6389,74.45,-0.2386,-0.0286,0.2099,0.159338,31.2,-423.043388,-423.035254,-423.03431,-423.076354,9
95048,CC1OCC2CC(=O)C12,2.8326,75.05,-0.2373,-0.0244,0.2129,0.159492,30.99,-423.04659,-423.038528,-423.037584,-423.079519,9
95049,CC1OCC2NC(=O)C12,3.6122,71.78,-0.2468,0.0269,0.2737,0.149086,30.142,-439.11833,-439.110507,-439.109563,-439.150613,9
95050,CC1OCC2OC(=N)C12,2.696,72.56,-0.2619,0.0216,0.2835,0.14897,29.681,-439.096249,-439.088586,-439.087642,-439.128378,9
95051,CC1OCC2OC(=O)C12,4.1419,67.48,-0.2669,0.0043,0.2712,0.136997,28.635,-459.000452,-458.992952,-458.992008,-459.032507,9
95052,CN1CCC2NC(=O)C12,3.3125,75.67,-0.2039,0.0307,0.2346,0.161283,30.968,-419.229975,-419.221911,-419.220967,-419.262539,9
95053,CN1CCC2OC(=N)C12,3.3387,76.16,-0.223,0.0231,0.2461,0.161183,30.533,-419.202835,-419.194972,-419.194027,-419.235209,9
95054,CN1CCC2OC(=O)C12,4.7161,70.93,-0.2289,0.0057,0.2346,0.149221,29.508,-439.107271,-439.099555,-439.098611,-439.139578,9
95055,OC1CCC2CC(=O)C12,4.0566,74.74,-0.2312,-0.0164,0.2148,0.159852,31.44,-423.044098,-423.036027,-423.035082,-423.076917,9
95056,OC1CCC2NC(=O)C12,4.8265,71.57,-0.2398,0.0363,0.2761,0.149196,30.787,-439.11695,-439.108954,-439.10801,-439.149599,9
95057,OC1CCC2OC(=N)C12,3.9317,72.29,-0.2576,0.0291,0.2867,0.149223,30.225,-439.095166,-439.087397,-439.086453,-439.127458,9
95058,OC1CCC2OC(=O)C12,3.7461,66.51,-0.2734,-0.0008,0.2726,0.137847,28.834,-459.004696,-458.997311,-458.996367,-459.036576,9
95059,OC1CCN2CC(=O)C12,3.8591,71.37,-0.2297,-0.0218,0.2079,0.148255,30.473,-439.075848,-439.067947,-439.067003,-439.108444,9
95060,OC1COC2CC(=O)C12,2.2527,67.1,-0.2513,-0.0423,0.209,0.136113,29.676,-458.967012,-458.959341,-458.958397,-458.999329,9
95061,CC1CC2CC(C2)CO1,1.0894,85.05,-0.2451,0.0794,0.3245,0.20839,33.233,-388.29253,-388.284469,-388.283524,-388.324519,9
95062,CC1CC2CC(CO1)O2,0.7808,77.77,-0.2373,0.083,0.3203,0.184473,31.692,-424.221507,-424.213685,-424.212741,-424.253386,9
95063,CC1CCC2CC(C1)O2,1.4896,84.27,-0.2374,0.079,0.3164,0.208599,33.186,-388.298693,-388.290616,-388.289672,-388.330752,9
95064,CC1CCC2CC(C2)C1,0.0653,91.53,-0.2778,0.0787,0.3566,0.232585,34.713,-352.368575,-352.360267,-352.359323,-352.400728,9
95065,CC1CCC2CC(C2)O1,1.2072,85.04,-0.2359,0.0802,0.3161,0.208222,33.484,-388.291034,-388.282951,-388.282007,-388.323007,9
95066,CC1COC2CC(C2)C1,1.3142,84.67,-0.2359,0.0798,0.3157,0.208366,33.406,-388.286834,-388.278737,-388.277793,-388.318853,9
95067,CC1COC2CC(C2)O1,0.3922,78.18,-0.2382,0.0774,0.3156,0.183994,32.158,-424.208385,-424.200526,-424.199582,-424.240198,9
95068,CC1OCC2CC(C2)O1,1.7261,78.18,-0.2476,0.0803,0.3278,0.184332,31.802,-424.220918,-424.213141,-424.212197,-424.252668,9
95069,OC1CCC2CC(C1)O2,1.6398,76.95,-0.2406,0.0745,0.3151,0.185126,32.006,-424.223551,-424.215725,-424.214781,-424.255405,9
95070,OC1CCC2CC(C2)C1,1.4246,84.22,-0.2573,0.0746,0.3318,0.209106,33.53,-388.293533,-388.285475,-388.284531,-388.325487,9
95071,OC1COC2CC(C2)C1,0.5231,77.4,-0.2378,0.071,0.3088,0.184941,32.165,-424.210484,-424.20268,-424.201735,-424.242236,9
95072,CC12CC(C1)CCC2O,1.5396,84.05,-0.2541,0.0636,0.3177,0.207593,35.011,-388.296982,-388.288426,-388.287482,-388.329356,9
95073,CC12CC(C1)OCC2O,1.3644,77.24,-0.2376,0.0676,0.3052,0.183461,33.555,-424.214263,-424.205973,-424.205029,-424.246423,9
95074,CC12CC(CCC1O)O2,1.8371,77.42,-0.2362,0.0702,0.3065,0.183552,33.6,-424.227388,-424.219046,-424.218102,-424.259624,9
95075,CC1CCC2CC1(C)C2,0.0797,91.47,-0.2692,0.0789,0.3481,0.231359,35.999,-352.369971,-352.36134,-352.360396,-352.402277,9
95076,CC1CCC2CC1(C)O2,1.5323,84.25,-0.2312,0.0795,0.3107,0.207181,34.721,-388.301514,-388.293033,-388.292089,-388.333766,9
95077,CC1CCC2CC1(O)C2,1.3141,84.26,-0.2524,0.0724,0.3248,0.207747,34.876,-388.300524,-388.292119,-388.291175,-388.33268,9
95078,CC1CCN2CC1(O)C2,0.1354,80.61,-0.2083,0.0676,0.2759,0.196072,34.005,-404.327355,-404.319077,-404.318133,-404.35947,9
95079,CC1COC2CC1(C)C2,1.4891,84.41,-0.2334,0.0778,0.3112,0.207118,34.687,-388.287915,-388.279475,-388.278531,-388.320094,9
95080,CC1COC2CC1(O)C2,1.3519,77.26,-0.2384,0.0707,0.3091,0.18353,33.535,-424.217582,-424.209392,-424.208448,-424.249561,9
95081,CC1OCC2CC1(C)C2,1.2128,85.08,-0.2431,0.0827,0.3258,0.206936,34.607,-388.293209,-388.284723,-388.283779,-388.32551,9
95082,CC1OCC2CC1(C)O2,1.2727,77.82,-0.2299,0.0846,0.3145,0.18272,33.362,-424.222299,-424.213977,-424.213033,-424.25449,9
95083,CC1OCC2CC1(O)C2,1.4787,77.85,-0.2423,0.0678,0.3101,0.183157,33.579,-424.220962,-424.212635,-424.211691,-424.253191,9
95084,OC1CCC2CC1(O)C2,2.4827,77.2,-0.2457,0.0624,0.3082,0.184399,33.451,-424.229617,-424.221502,-424.220558,-424.261621,9
95085,OC1CCN2CC1(O)C2,1.3225,73.33,-0.212,0.0619,0.2738,0.172931,32.451,-440.255606,-440.247671,-440.246727,-440.287571,9
95086,OC1COC2CC1(O)C2,1.9024,70.29,-0.2423,0.0514,0.2937,0.160158,32.099,-460.144894,-460.136988,-460.136043,-460.17676,9
95087,CC1CCC2CC12C#C,0.8907,88.98,-0.2342,0.0536,0.2878,0.182836,34.858,-349.935076,-349.926348,-349.925404,-349.967873,9
95088,CC1CCC2CC12C#N,4.3936,83.23,-0.2746,0.0344,0.309,0.1728,32.594,-366.04381,-366.035481,-366.034537,-366.076421,9
95089,CC1CCC2NC12C#C,1.0786,85.86,-0.2286,0.038,0.2666,0.17154,33.981,-365.978452,-365.969862,-365.968918,-366.011185,9
95090,CC1CCC2NC12C#N,3.3469,80.23,-0.2576,0.0174,0.2751,0.161354,31.805,-382.084978,-382.076767,-382.075823,-382.117534,9
95091,CC1CCC2OC12C#C,1.844,81.69,-0.2504,0.0261,0.2765,0.158541,33.278,-385.860782,-385.852245,-385.851301,-385.893564,9
95092,CC1CCC2OC12C#N,4.3342,76.16,-0.2845,0.0046,0.2891,0.148264,31.193,-401.965858,-401.957674,-401.95673,-401.998483,9
95093,CC1CCN2CC12C#C,1.8104,85.23,-0.2325,0.0393,0.2717,0.171079,33.91,-365.968704,-365.96013,-365.959186,-366.001415,9
95094,CC1CCN2CC12C#N,4.965,79.55,-0.2568,0.0189,0.2757,0.160843,31.798,-382.075662,-382.067441,-382.066496,-382.108226,9
95095,CC1COC2CC12C#C,1.0799,81.5,-0.2271,0.0477,0.2747,0.15864,33.42,-385.84918,-385.840633,-385.839688,-385.881951,9
95096,CC1COC2CC12C#N,3.7251,75.97,-0.2537,0.0278,0.2815,0.148572,31.164,-401.956852,-401.948707,-401.947763,-401.989425,9
95097,CC1NCC2NC12C#N,3.2827,77.38,-0.2294,0.014,0.2435,0.14945,31.386,-398.119925,-398.111745,-398.110801,-398.15247,9
95098,CC1NCC2OC12C#N,4.3821,73.26,-0.2398,0.0008,0.2406,0.136459,30.723,-418.000423,-417.992311,-417.991366,-418.032964,9
95099,CC1OCC2CC12C#C,0.903,82.23,-0.2429,0.0449,0.2879,0.158767,33.237,-385.858086,-385.849605,-385.848661,-385.890739,9
95100,CC1OCC2CC12C#N,3.2608,76.67,-0.2737,0.025,0.2987,0.148652,31.017,-401.965443,-401.957352,-401.956408,-401.99791,9
95101,CC1OCC2NC12C#C,2.3109,79.23,-0.2369,0.0281,0.265,0.14724,32.418,-401.89714,-401.888755,-401.887811,-401.92981,9
95102,CC1OCC2NC12C#N,2.4368,73.79,-0.2645,0.0065,0.2709,0.136977,30.285,-418.002107,-417.994093,-417.993149,-418.0346,9
95103,CC1OCC2OC12C#C,1.9977,75.12,-0.2581,0.0155,0.2736,0.13428,31.681,-421.778454,-421.770144,-421.7692,-421.811133,9
95104,CC1OCC2OC12C#N,3.0816,69.77,-0.2791,-0.0073,0.2718,0.12394,29.632,-437.881777,-437.873819,-437.872874,-437.914282,9
95105,CN1CCC2CC12C#N,4.3267,79.82,-0.2195,0.026,0.2456,0.16087,31.804,-382.066147,-382.057959,-382.057015,-382.098665,9
95106,NC1CCC2NC12C#N,2.8493,76.74,-0.241,0.0136,0.2546,0.150732,31.227,-398.129267,-398.121225,-398.120281,-398.161708,9
95107,NC1CCC2OC12C#N,3.4768,72.7,-0.2506,0.0003,0.2508,0.137631,30.629,-418.009633,-418.001625,-418.000681,-418.042119,9
95108,NC1CCN2CC12C#N,4.679,76.22,-0.2544,0.0148,0.2692,0.150042,31.261,-398.117638,-398.109516,-398.108572,-398.150193,9
95109,OC1CCC2CC12C#C,1.9471,82.06,-0.2351,0.0529,0.288,0.159118,33.754,-385.857084,-385.848495,-385.847551,-385.889892,9
95110,OC1CCC2CC12C#N,5.0437,76.39,-0.2722,0.0335,0.3057,0.149029,31.514,-401.96571,-401.957496,-401.956552,-401.998368,9
95111,OC1CCC2NC12C#C,2.703,78.61,-0.2409,0.0257,0.2667,0.148284,32.237,-401.900022,-401.891822,-401.890878,-401.932809,9
95112,OC1CCC2NC12C#N,4.2496,72.98,-0.2612,0.0109,0.2722,0.138001,30.373,-418.008242,-418.000344,-417.9994,-418.04068,9
95113,OC1CCC2OC12C#C,1.912,74.46,-0.2506,0.0193,0.2699,0.135122,31.942,-421.783539,-421.775285,-421.774341,-421.816214,9
95114,OC1CCC2OC12C#N,4.7929,69.02,-0.2772,-0.0027,0.2745,0.124856,29.837,-437.887632,-437.879752,-437.878808,-437.920092,9
95115,OC1CCN2CC12C#C,2.4597,78.41,-0.2346,0.0371,0.2717,0.147289,32.84,-401.889423,-401.880975,-401.880031,-401.922172,9
95116,OC1CCN2CC12C#N,5.446,72.8,-0.2592,0.0166,0.2758,0.137006,30.751,-417.996253,-417.988127,-417.987183,-418.028905,9
95117,OC1COC2CC12C#C,1.3518,74.71,-0.2319,0.0372,0.2691,0.135223,32.052,-421.772858,-421.764605,-421.76366,-421.805483,9
95118,OC1COC2CC12C#N,2.4589,69.31,-0.2582,0.018,0.2762,0.125084,29.823,-437.880056,-437.872197,-437.871253,-437.912479,9
95119,CC1CCC2CC12C=O,3.0253,82.97,-0.2449,-0.0196,0.2253,0.182999,33.49,-387.116142,-387.107483,-387.106538,-387.149205,9
95120,CC1CCC2NC12C=O,2.4992,80.01,-0.247,-0.0318,0.2151,0.171862,32.514,-403.160733,-403.152269,-403.151325,-403.193582,9
95121,CC1CCC2OC12C=O,2.5554,75.91,-0.2556,-0.0356,0.22,0.158796,31.993,-423.042116,-423.033674,-423.03273,-423.075087,9
95122,CC1CCN2CC12C=O,2.9119,79.12,-0.242,-0.025,0.217,0.171406,32.601,-403.151209,-403.142735,-403.141791,-403.184105,9
95123,CC1COC2CC12C=O,2.8969,76.09,-0.2417,-0.0228,0.2189,0.158869,32.019,-423.031008,-423.022575,-423.02163,-423.063925,9
95124,CC1OCC2CC12C=O,1.5953,76.29,-0.2506,-0.0288,0.2218,0.158846,31.924,-423.037857,-423.029396,-423.028452,-423.070861,9
95125,CC1OCC2NC12C=O,1.7087,73.52,-0.2538,-0.042,0.2118,0.147623,30.937,-439.078473,-439.070223,-439.069279,-439.111241,9
95126,CC1OCC2OC12C=O,2.1369,69.41,-0.2581,-0.0463,0.2119,0.134504,30.432,-458.958747,-458.950506,-458.949562,-458.991681,9
95127,OC1CCC2CC12C=O,3.9966,76.03,-0.2452,-0.0191,0.2261,0.159434,32.278,-423.039477,-423.031016,-423.030072,-423.072471,9
95128,OC1CCC2NC12C=O,2.4004,72.49,-0.2511,-0.037,0.2141,0.148635,31.047,-439.085433,-439.077296,-439.076352,-439.118139,9
95129,OC1CCC2OC12C=O,3.5831,68.61,-0.2555,-0.0386,0.2169,0.13531,30.651,-458.963385,-458.955216,-458.954272,-458.996274,9
95130,OC1CCN2CC12C=O,4.7199,72.36,-0.2396,-0.0312,0.2085,0.147375,31.547,-439.06825,-439.059845,-439.058901,-439.101386,9
95131,OC1COC2CC12C=O,2.0124,68.86,-0.2503,-0.029,0.2213,0.135225,30.855,-458.953486,-458.945259,-458.944315,-458.986324,9
95132,CC1CCC2CC1C2=O,2.956,81.1,-0.2285,-0.0076,0.2209,0.184663,32.127,-387.11335,-387.105302,-387.104358,-387.145615,9
95133,CC1CCC2NC1C2=O,3.3539,77.24,-0.2376,-0.0149,0.2228,0.173151,31.462,-403.151366,-403.143408,-403.142464,-403.183636,9
95134,CC1CCC2OC1C2=O,2.2579,73.82,-0.2465,-0.0207,0.2258,0.160237,30.825,-423.033308,-423.025374,-423.02443,-423.065674,9
95135,CC1COC2CC1C2=O,2.6686,74.85,-0.2345,-0.0231,0.2114,0.160239,30.844,-423.027567,-423.019724,-423.01878,-423.059682,9
95136,CC1OCC2CC1C2=O,1.9594,74.76,-0.2377,-0.0147,0.223,0.16042,30.628,-423.035013,-423.027219,-423.026274,-423.067115,9
95137,CC1OCC2NC1C2=O,2.0775,70.94,-0.2461,-0.0219,0.2242,0.148982,29.877,-439.07214,-439.064458,-439.063513,-439.104189,9
95138,CC1OCC2OC1C2=O,1.6521,68.05,-0.2564,-0.025,0.2314,0.135844,29.391,-458.954881,-458.947242,-458.946298,-458.986914,9
95139,CN1CCC2CC1C2=O,3.3446,79.12,-0.2072,-0.0112,0.196,0.172744,31.315,-403.141048,-403.133118,-403.132174,-403.17324,9
95140,OC1CCC2CC1C2=O,2.4625,74.33,-0.2371,-0.0142,0.2229,0.161174,30.866,-423.040881,-423.033117,-423.032173,-423.07298,9
95141,OC1CCC2NC1C2=O,4.6923,70.71,-0.2356,-0.0112,0.2244,0.149474,30.213,-439.074466,-439.066788,-439.065844,-439.106496,9
95142,OC1CCC2OC1C2=O,3.5725,67.27,-0.2448,-0.0165,0.2282,0.13669,29.504,-458.956636,-458.949043,-458.948098,-458.988644,9
95143,OC1COC2CC1C2=O,3.0263,67.47,-0.2335,-0.034,0.1995,0.136783,29.549,-458.949971,-458.942364,-458.94142,-458.981985,9
95144,CC1CCC2CC1C=C2,0.1703,88.6,-0.2308,0.0201,0.2509,0.209828,32.436,-351.185138,-351.177482,-351.176538,-351.216599,9
95145,CC1CCC2OC1C=C2,1.5191,81.33,-0.2325,0.0109,0.2433,0.185491,31.158,-387.108906,-387.101416,-387.100472,-387.140303,9
95146,CC1COC2CC1C=C2,1.4333,81.37,-0.2389,0.0049,0.2438,0.18587,30.968,-387.102145,-387.09473,-387.093786,-387.133449,9
95147,CC1COC2OC1C=C2,2.2419,73.78,-0.2501,-0.0022,0.2479,0.161694,29.55,-423.030835,-423.023622,-423.022678,-423.062057,9
95148,CC1OCC2CC1C=C2,1.0232,82.03,-0.2293,0.0171,0.2464,0.185498,30.986,-387.104992,-387.097542,-387.096598,-387.136343,9
95149,CC1OCC2OC1C=C2,0.8173,74.77,-0.2279,0.007,0.235,0.161136,29.722,-423.026372,-423.019092,-423.018148,-423.057641,9
95150,OC1CCC2CC1C=C2,1.4544,81.38,-0.2326,0.0208,0.2534,0.186341,31.213,-387.110616,-387.1032,-387.102256,-387.141897,9
95151,OC1CCC2OC1C=C2,2.048,74.16,-0.2365,0.011,0.2475,0.161966,29.961,-423.033351,-423.02608,-423.025136,-423.064598,9
95152,OC1COC2CC1C=C2,0.6124,74.28,-0.2409,0.0048,0.2457,0.162313,29.776,-423.026327,-423.019143,-423.018199,-423.057454,9
95153,OC1COC2OC1C=C2,1.6117,66.76,-0.2503,-0.0029,0.2474,0.138063,28.407,-458.95409,-458.947066,-458.946122,-458.985198,9
95154,CC12CC(O)CCC1N2,2.4129,81.42,-0.2321,0.0696,0.3017,0.195827,34.963,-404.345732,-404.336975,-404.336031,-404.378572,9
95155,CC12CC(O)CCC1O2,2.4395,77.95,-0.2568,0.0743,0.3311,0.182879,34.359,-424.234459,-424.225754,-424.22481,-424.267309,9
95156,CC12CC1CCC(O)C2,1.4386,85.04,-0.2518,0.0741,0.3259,0.207201,35.768,-388.300008,-388.291123,-388.290178,-388.332941,9
95157,CC12CC1OCC(O)C2,1.8632,77.53,-0.2483,0.0822,0.3306,0.183413,33.892,-424.217775,-424.209342,-424.208398,-424.250193,9
95158,CC12CN1CCC(O)C2,1.1674,81.95,-0.2198,0.075,0.2948,0.195207,35.045,-404.335628,-404.326848,-404.325904,-404.368486,9
95159,CC1CC2(C)CC2CO1,1.2067,85.75,-0.2424,0.0838,0.3262,0.206571,35.439,-388.298319,-388.289405,-388.28846,-388.331382,9
95160,CC1CC2(C)NC2CO1,2.5655,82.53,-0.2352,0.0725,0.3077,0.195056,34.684,-404.341668,-404.332876,-404.331932,-404.374633,9
95161,CC1CC2(C)OC2CO1,2.4451,78.64,-0.252,0.0853,0.3373,0.182133,34.069,-424.228486,-424.219741,-424.218797,-424.261438,9
95162,CC1CC2(O)CC2CO1,1.0706,78.48,-0.2405,0.0828,0.3233,0.182878,34.328,-424.222392,-424.213761,-424.212817,-424.255209,9
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95199,CC1C(O)CCC2CN12,2.3512,81.25,-0.2127,0.0605,0.2732,0.195895,34.471,-404.332286,-404.323677,-404.322733,-404.364805,9
95200,CC1C2CC2CCC1O,1.4857,84.37,-0.2541,0.0636,0.3176,0.20777,35.309,-388.296906,-388.288143,-388.287199,-388.32957,9
95201,CC1C2CC2OCC1O,1.8172,77.22,-0.2507,0.0767,0.3275,0.183938,33.44,-424.215078,-424.206741,-424.205797,-424.247475,9
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95203,CC1C2OC2CCC1O,2.7934,77.01,-0.2537,0.0739,0.3276,0.18427,33.097,-424.231562,-424.223284,-424.222339,-424.263898,9
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95207,CC1CCC2OC2C1C,1.7253,84.33,-0.2563,0.0788,0.3351,0.207302,34.879,-388.29964,-388.290907,-388.289963,-388.332462,9
95208,CC1CCC2OC2C1O,2.4354,77.09,-0.2564,0.0734,0.3298,0.183987,33.323,-424.22913,-424.220757,-424.219813,-424.261751,9
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95210,CC1COC2CC2C1C,1.4126,84.4,-0.2396,0.0759,0.3155,0.207046,35.115,-388.284211,-388.27542,-388.274476,-388.31702,9
95211,CC1COC2CC2C1O,1.9828,77.24,-0.2227,0.0617,0.2844,0.18357,33.858,-424.21037,-424.201878,-424.200934,-424.243031,9
95212,CC1OCC2CC2C1C,1.2339,84.74,-0.243,0.0778,0.3209,0.207394,34.88,-388.291422,-388.282736,-388.281792,-388.324282,9
95213,CC1OCC2CC2C1O,1.8913,77.66,-0.2399,0.0739,0.3138,0.183706,33.764,-424.219807,-424.211256,-424.210312,-424.252606,9
95214,CC1OCC2CN2C1C,0.4709,81.61,-0.2147,0.0824,0.2971,0.195373,34.072,-404.325254,-404.316691,-404.315746,-404.358092,9
95215,CC1OCC2NC2C1C,2.4612,81.64,-0.2398,0.0687,0.3085,0.195939,34.063,-404.334244,-404.325683,-404.324739,-404.366942,9
95216,CC1OCC2NC2C1O,3.3828,74.46,-0.2381,0.0614,0.2995,0.172718,32.391,-440.265584,-440.257443,-440.256499,-440.297907,9
95217,CC1OCC2OC2C1C,2.2772,77.85,-0.253,0.0793,0.3323,0.183068,33.338,-424.219396,-424.210899,-424.209955,-424.252082,9
95218,CC1OCC2OC2C1O,2.8226,70.69,-0.2488,0.0707,0.3195,0.159753,31.796,-460.14787,-460.139746,-460.138802,-460.180244,9
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95221,OC1CCC2OC2C1O,3.1007,69.61,-0.2567,0.0701,0.3268,0.161352,31.259,-460.158646,-460.150884,-460.14994,-460.190536,9
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95223,OC1COC2CC2C1O,1.9397,69.82,-0.2544,0.074,0.3284,0.160913,31.698,-460.142885,-460.135048,-460.134103,-460.174863,9
95224,CC1CCC2CC2C=C1,0.3172,91.13,-0.2319,0.0196,0.2515,0.208025,34.379,-351.158667,-351.150239,-351.149295,-351.191113,9
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95228,CC1OCC2CC2C=C1,0.9678,85.49,-0.227,0.0191,0.2461,0.18413,32.695,-387.083107,-387.074897,-387.073953,-387.1158,9
95229,CC1OCC2NC2C=C1,1.9398,80.41,-0.2398,0.0,0.2398,0.172683,32.038,-403.117231,-403.10919,-403.108246,-403.149435,9
95230,CC1OCC2OC2C=C1,1.6518,76.19,-0.2483,-0.01,0.2383,0.15982,31.332,-422.998788,-422.990813,-422.989869,-423.031002,9
95231,OC1CCC2CC2C=C1,1.3408,83.57,-0.2362,0.0124,0.2486,0.184534,33.151,-387.082681,-387.074537,-387.073593,-387.114886,9
95232,OC1CCC2NC2C=C1,2.2053,79.85,-0.2381,0.0076,0.2458,0.173211,32.323,-403.123621,-403.115608,-403.114664,-403.155765,9
95233,OC1CCC2OC2C=C1,1.8849,75.56,-0.2531,-0.0016,0.2515,0.160397,31.602,-423.006178,-422.998237,-422.997293,-423.038327,9
95234,OC1CCN2CC2C=C1,1.6391,80.3,-0.2247,0.0052,0.2298,0.172665,32.196,-403.11624,-403.108266,-403.107322,-403.148318,9
95235,OC1COC2CC2C=C1,1.3725,76.65,-0.2178,0.0003,0.2181,0.160938,31.435,-422.993191,-422.985359,-422.984415,-423.025118,9
95236,CC1CCC2CC2CC1,0.18,91.96,-0.2581,0.0782,0.3363,0.232102,35.704,-352.366711,-352.357978,-352.357034,-352.39956,9
95237,CC1CCC2CC2CO1,1.1329,85.58,-0.2452,0.0796,0.3248,0.207836,34.247,-388.291294,-388.282784,-388.28184,-388.324023,9
95238,CC1CCC2CC2OC1,1.2374,84.99,-0.2343,0.0796,0.3139,0.207809,34.21,-388.286778,-388.278312,-388.277367,-388.319343,9
95239,CC1CCC2NC2CO1,2.1971,82.5,-0.2411,0.0692,0.3102,0.196317,33.444,-404.333039,-404.324618,-404.323674,-404.365779,9
95240,CC1CCC2OC2CC1,1.6984,84.84,-0.2566,0.0779,0.3344,0.207835,34.176,-388.297358,-388.288753,-388.287809,-388.330305,9
95241,CC1CCC2OC2CO1,2.4638,78.67,-0.2492,0.0785,0.3276,0.183456,32.724,-424.216927,-424.208544,-424.2076,-424.24976,9
95242,CC1CCN2CC2CO1,1.0117,82.47,-0.2168,0.0822,0.299,0.195762,33.477,-404.32508,-404.316687,-404.315743,-404.357688,9
95243,CC1COC2CC2CO1,0.3238,78.47,-0.2286,0.0828,0.3114,0.183625,32.879,-424.20594,-424.197663,-424.196719,-424.238523,9
95244,CC1COC2CC2OC1,1.7461,78.47,-0.2377,0.0772,0.3149,0.183517,32.675,-424.204061,-424.195858,-424.194913,-424.23639,9
95245,CC1OCC2CC2CO1,1.7667,78.75,-0.251,0.0807,0.3317,0.183885,32.583,-424.221686,-424.213482,-424.212538,-424.254148,9
95246,CC1OCC2NC2CO1,3.1243,75.8,-0.2456,0.0672,0.3127,0.172241,31.815,-440.259061,-440.25091,-440.249966,-440.291639,9
95247,CC1OCC2OC2CO1,3.1214,72.02,-0.2601,0.0795,0.3396,0.159417,31.063,-460.142366,-460.134273,-460.133329,-460.174964,9
95248,OC1CCC2CC2CC1,1.3658,84.79,-0.2518,0.0692,0.321,0.208668,34.399,-388.295404,-388.287014,-388.286069,-388.327786,9
95249,OC1CCC2CC2OC1,2.1136,77.75,-0.2453,0.0758,0.3211,0.184791,32.586,-424.215327,-424.207329,-424.206385,-424.247457,9
95250,OC1CCC2CN2CC1,0.9802,81.82,-0.2182,0.0676,0.2858,0.196733,33.503,-404.331219,-404.322983,-404.322039,-404.363459,9
95251,OC1CCC2OC2CC1,2.8823,77.16,-0.2538,0.0617,0.3155,0.184492,32.875,-424.221114,-424.212924,-424.21198,-424.253444,9
95252,OC1COC2CC2OC1,2.5987,71.33,-0.2464,0.0716,0.318,0.160211,31.293,-460.131652,-460.123794,-460.12285,-460.163668,9
95253,CC1CCC2CC3C2C13,0.2392,87.9,-0.2426,0.0828,0.3253,0.209475,32.261,-351.147351,-351.139677,-351.138732,-351.179032,9
95254,CC1CCC2OC3C2C13,1.5741,80.65,-0.224,0.0796,0.3036,0.185144,30.848,-387.068071,-387.060629,-387.059685,-387.099575,9
95255,CC1COC2CC3C2C13,1.338,80.53,-0.2377,0.0812,0.3189,0.185464,30.795,-387.066277,-387.058825,-387.057881,-387.097854,9
95256,CC1COC2CC3C2N13,0.9482,77.41,-0.2179,0.0817,0.2996,0.173404,30.034,-403.102423,-403.095114,-403.094169,-403.133859,9
95257,CC1COC2CN3C2C13,0.9616,76.61,-0.2344,0.0758,0.3102,0.173739,29.979,-403.101719,-403.094356,-403.093412,-403.133287,9
95258,CC1OCC2CC3C1N23,0.7085,77.61,-0.2296,0.0846,0.3142,0.173511,29.985,-403.112721,-403.105354,-403.10441,-403.144194,9
95259,CC1OCC2CC3C2C13,1.3328,81.37,-0.2327,0.0862,0.3189,0.185139,30.816,-387.07075,-387.063297,-387.062353,-387.102247,9
95260,CC1OCC2CN3C2C13,1.5511,77.48,-0.2296,0.0819,0.3115,0.173377,30.022,-403.106636,-403.099263,-403.098319,-403.138143,9
95261,CC1OCC2OC3C2C13,2.4209,74.23,-0.2275,0.0774,0.3048,0.160635,29.433,-422.984467,-422.977187,-422.976243,-423.01597,9
95262,OC1CCC2CC3C1N23,2.1477,77.32,-0.2253,0.0682,0.2934,0.174182,30.326,-403.112531,-403.105134,-403.10419,-403.144089,9
95263,OC1CCC2CC3C2C13,1.4058,80.94,-0.2467,0.0769,0.3236,0.185917,31.071,-387.071434,-387.063988,-387.063044,-387.10296,9
95264,OC1CCC2CN3C2C13,3.149,77.14,-0.2249,0.0678,0.2927,0.174198,30.246,-403.106377,-403.099024,-403.09808,-403.137914,9
95265,OC1CCC2OC3C2C13,1.6373,73.17,-0.2321,0.0722,0.3044,0.161729,29.626,-422.993714,-422.986533,-422.985588,-423.025047,9
95266,OC1COC2CC3C2C13,0.5283,73.64,-0.2392,0.0689,0.3081,0.161911,29.607,-422.989117,-422.981892,-422.980948,-423.020564,9
95267,OC1COC2CN3C2C13,1.94,69.86,-0.2372,0.0585,0.2957,0.150114,28.785,-439.023449,-439.016297,-439.015352,-439.054976,9
95268,CC1CCC2CC=CC12,0.183,89.52,-0.2329,0.0299,0.2628,0.20906,32.79,-351.191941,-351.183839,-351.182894,-351.224705,9
95269,CC1CCC2OC=NC12,1.6186,77.76,-0.2454,0.0235,0.2689,0.174094,30.117,-403.190526,-403.182892,-403.181948,-403.222659,9
95270,CC1COC2CC=CC12,1.4139,82.66,-0.2367,0.0219,0.2587,0.184991,31.326,-387.115467,-387.107538,-387.106594,-387.14809,9
95271,CC1COC2OC=NC12,1.0556,70.44,-0.2584,0.0157,0.2741,0.150412,28.433,-439.118022,-439.110659,-439.109715,-439.149951,9
95272,CC1OCC2CC=CC12,1.5027,82.27,-0.2412,0.022,0.2632,0.185306,31.146,-387.113141,-387.105335,-387.104391,-387.145634,9
95273,CC1OCC2OC=NC12,1.782,71.28,-0.2546,0.0175,0.2721,0.150125,28.421,-439.112371,-439.105038,-439.104094,-439.1442,9
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95318,OC1CCC2COC1C2,2.52,75.89,-0.235,0.0553,0.2903,0.186299,31.208,-424.245091,-424.237491,-424.236547,-424.276704,9
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95322,OC1COC2CCC1C2,1.7003,75.99,-0.2386,0.0704,0.309,0.186413,31.056,-424.24313,-424.235688,-424.234744,-424.274551,9
95323,OC1COC2CCC1O2,2.5625,68.67,-0.2434,0.0731,0.3165,0.162746,29.26,-460.178389,-460.171288,-460.170344,-460.209564,9
95324,OC1COC2COC1C2,1.5086,69.07,-0.2366,0.0694,0.306,0.162285,29.613,-460.16343,-460.156176,-460.155232,-460.19477,9
95325,CC1CCC2CCC2=C1,0.259,92.95,-0.2257,0.029,0.2547,0.208187,33.731,-351.16587,-351.157551,-351.156607,-351.198411,9
95326,CC1CCC2COC2=N1,3.5245,80.19,-0.2406,0.0287,0.2693,0.173425,30.982,-403.154412,-403.146568,-403.145624,-403.186692,9
95327,CC1CCC2OCC2=C1,1.7914,85.05,-0.2341,0.0162,0.2503,0.184355,32.071,-387.08176,-387.073694,-387.07275,-387.114146,9
95328,CC1CNC2COC2=N1,3.9282,77.01,-0.2348,0.0226,0.2574,0.162144,30.18,-419.188837,-419.181166,-419.180222,-419.220897,9
95329,CC1COC2CCC2=C1,1.1588,85.96,-0.2328,0.016,0.2489,0.18396,32.444,-387.082221,-387.074055,-387.07311,-387.114675,9
95330,CC1COC2CNC2=N1,1.1817,77.87,-0.2325,0.0196,0.2521,0.161199,30.909,-419.192177,-419.184209,-419.183265,-419.224579,9
95331,CC1COC2COC2=N1,2.1197,73.33,-0.2529,0.0102,0.2631,0.148698,29.875,-439.068183,-439.060361,-439.059417,-439.100543,9
95332,CC1OCC2CCC2=C1,1.3796,86.03,-0.2337,0.0213,0.255,0.183974,32.375,-387.083712,-387.075575,-387.074631,-387.116167,9
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95334,OC1CCC2CCC2=C1,2.0155,85.53,-0.2378,0.0146,0.2524,0.184684,32.565,-387.092382,-387.084282,-387.083338,-387.124789,9
95335,OC1CCC2OCC2=C1,0.659,77.75,-0.2447,0.0024,0.2471,0.160854,30.859,-423.00752,-422.999713,-422.998768,-423.039722,9
95336,OC1COC2CCC2=C1,1.9372,78.43,-0.2412,0.0071,0.2484,0.160936,30.75,-423.0092,-423.001493,-423.000548,-423.041271,9
95337,CC1CC2CCC2CO1,1.1848,85.47,-0.2399,0.0817,0.3216,0.208147,33.427,-388.296411,-388.288117,-388.287173,-388.328945,9
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95359,CC1OCC2CCC=C12,1.4922,84.33,-0.2341,0.0174,0.2515,0.1846,31.773,-387.11037,-387.102234,-387.10129,-387.143124,9
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95361,OC1CCC2CCC=C12,1.3253,84.76,-0.2271,0.0189,0.246,0.185066,32.023,-387.111785,-387.103725,-387.10278,-387.144473,9
95362,OC1CCC2OCC=C12,0.2675,77.19,-0.2347,0.0032,0.2379,0.16102,30.516,-423.030992,-423.023144,-423.0222,-423.063542,9
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95364,OC1COC2OCC=C12,1.6274,69.97,-0.2507,-0.0077,0.243,0.137241,28.725,-458.951265,-458.943697,-458.942752,-458.983715,9
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95366,CC1CCC2CCOC12,1.4176,83.55,-0.2395,0.0731,0.3126,0.209229,32.687,-388.319514,-388.311364,-388.31042,-388.352192,9
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95368,CC1CCC2OCCC12,1.5688,83.77,-0.2375,0.0693,0.3067,0.209231,32.654,-388.320174,-388.312041,-388.311097,-388.352948,9
95369,CC1CCC2OCOC12,1.4446,76.83,-0.2456,0.07,0.3157,0.18494,31.243,-424.249516,-424.241418,-424.240474,-424.282718,9
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95373,CC1COC2OCCC12,2.8869,76.25,-0.2499,0.066,0.3159,0.185694,30.91,-424.249776,-424.241866,-424.240922,-424.283013,9
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95375,CC1OCC2CCOC12,1.6834,76.53,-0.2413,0.0706,0.3119,0.185104,31.209,-424.242533,-424.234517,-424.233573,-424.275346,9
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95378,CC1OCC2OCOC12,0.1578,69.15,-0.2465,0.0682,0.3147,0.161254,29.583,-460.166382,-460.158653,-460.157709,-460.198869,9
95379,OC1CCC2CCCC12,1.3909,84.29,-0.262,0.0677,0.3297,0.209507,33.079,-388.323611,-388.315453,-388.314509,-388.356376,9
95380,OC1CCC2CCOC12,2.2953,76.85,-0.2358,0.0655,0.3013,0.185897,31.347,-424.243649,-424.23586,-424.234915,-424.275773,9
95381,OC1CCC2COCC12,3.0221,76.83,-0.2363,0.0617,0.298,0.185829,31.367,-424.241495,-424.233561,-424.232617,-424.274146,9
95382,OC1CCC2OCCC12,1.9264,76.77,-0.2367,0.0649,0.3015,0.185462,31.581,-424.246148,-424.238114,-424.237169,-424.279081,9
95383,OC1CCC2OCOC12,2.8814,69.59,-0.2429,0.0607,0.3035,0.161903,29.767,-460.169475,-460.161926,-460.160981,-460.201448,9
95384,OC1COC2CCCC12,0.9424,76.8,-0.2419,0.064,0.3058,0.185387,31.713,-424.24381,-424.235778,-424.234834,-424.276562,9
95385,OC1COC2CCOC12,2.0331,69.66,-0.2496,0.0711,0.3207,0.161961,29.565,-460.17146,-460.16392,-460.162975,-460.203754,9
95386,OC1COC2COCC12,2.3413,69.44,-0.2418,0.0563,0.2981,0.1617,29.987,-460.16121,-460.153428,-460.152484,-460.193735,9
95387,OC1COC2OCCC12,2.6429,69.3,-0.2518,0.0568,0.3086,0.161946,29.815,-460.173959,-460.166206,-460.165261,-460.207097,9
95388,CC1=CCCC(O)C1=O,3.467,79.2,-0.2518,-0.0547,0.1971,0.159528,32.951,-423.076295,-423.067659,-423.066715,-423.109389,9
95389,CC1=CNCC(O)C1=O,4.7673,77.16,-0.2157,-0.0371,0.1786,0.148724,32.445,-439.128765,-439.120209,-439.119264,-439.161737,9
95390,CC1CCC=C(C)C1=O,3.1342,85.69,-0.2326,-0.0428,0.1898,0.182961,34.625,-387.145292,-387.13616,-387.135216,-387.178943,9
95391,CC1CCN=C(N)C1=O,1.0772,78.25,-0.2264,-0.0558,0.1706,0.160726,33.525,-419.253564,-419.244843,-419.243899,-419.286669,9
95392,CC1CNC=C(C)C1=O,4.6604,84.24,-0.207,-0.0244,0.1827,0.171793,34.32,-403.200041,-403.190924,-403.18998,-403.233606,9
95393,CC1NCC=C(C)C1=O,2.7652,81.95,-0.2123,-0.0462,0.1661,0.171587,34.105,-403.182104,-403.17304,-403.172095,-403.215752,9
95394,CC1OCC=C(C)C1=O,2.9104,78.81,-0.2319,-0.0514,0.1805,0.158472,33.335,-423.061378,-423.052387,-423.051443,-423.095044,9
95395,CC1=CCCN(C1=O)C,3.5616,83.49,-0.2297,-0.0228,0.2069,0.171753,33.735,-403.206909,-403.197767,-403.196823,-403.240667,9
95396,CN1CCN=C(C1=O)N,2.0191,75.96,-0.2258,-0.025,0.2008,0.14988,32.355,-435.320547,-435.311919,-435.310975,-435.353635,9
95397,NC1=NCCC(O)C1=O,1.1483,71.81,-0.2407,-0.0678,0.1729,0.137175,31.962,-455.182247,-455.173993,-455.173049,-455.214784,9
95398,CC1=CCCC(O)C1O,2.5787,80.59,-0.2456,0.011,0.2566,0.183313,35.398,-424.249139,-424.240116,-424.239172,-424.282303,9
95399,CC1C(O)CCC=C1C,1.5247,87.43,-0.2341,0.0245,0.2587,0.206515,36.944,-388.317824,-388.308449,-388.307505,-388.35129,9
95400,CC1CCC=C(C)C1C,0.1569,94.95,-0.2255,0.0364,0.2619,0.229614,38.489,-352.391499,-352.381643,-352.380699,-352.425455,9
95401,CC1CCC=C(C)C1O,1.499,87.98,-0.2382,0.0219,0.2601,0.206075,37.279,-388.320753,-388.311132,-388.310188,-388.3545,9
95402,CC1OCC=C(C)C1C,1.2155,88.28,-0.2321,0.0294,0.2615,0.205333,37.036,-388.313774,-388.304128,-388.303184,-388.347558,9
95403,CC1OCC=C(C)C1O,1.6573,81.17,-0.2396,0.0172,0.2568,0.182104,35.567,-424.242152,-424.232858,-424.231914,-424.27565,9
95404,CC1=CCCC(O)C=C1,1.1804,88.57,-0.2125,-0.0184,0.1942,0.18306,34.94,-387.105811,-387.09677,-387.095826,-387.139577,9
95405,CC1CCC=C(C)C=C1,0.4018,96.45,-0.2069,-0.0155,0.1914,0.206845,36.071,-351.182146,-351.172842,-351.171898,-351.21626,9
95406,CC1OCC=C(C)C=C1,1.0653,89.32,-0.2132,-0.0215,0.1916,0.182262,34.695,-387.101323,-387.092271,-387.091327,-387.135068,9
95407,CC1=CCCC(O)CC1,1.203,88.15,-0.2274,0.027,0.2544,0.206707,36.511,-388.312003,-388.302656,-388.301712,-388.345701,9
95408,CC1=NCCC(O)CO1,1.9427,77.19,-0.2405,0.0158,0.2562,0.171004,34.227,-440.296647,-440.287533,-440.286589,-440.330441,9
95409,CC1CCC(C)=CCO1,1.3942,88.63,-0.2305,0.0183,0.2488,0.205967,36.285,-388.306278,-388.296886,-388.295942,-388.340157,9
95410,CC1CCC=C(C)CC1,0.2548,95.34,-0.223,0.0306,0.2536,0.230217,37.717,-352.386277,-352.376678,-352.375734,-352.420158,9
95411,CC1CCC=C(C)CO1,1.0249,88.83,-0.2297,0.0199,0.2496,0.205836,36.366,-388.30615,-388.296667,-388.295723,-388.340416,9
95412,CC1CCN=C(C)OC1,1.8342,84.39,-0.2355,0.0196,0.2551,0.194545,35.429,-404.373334,-404.363952,-404.363008,-404.407351,9
95413,CC1OCC=C(C)CO1,1.9584,82.23,-0.2384,0.0183,0.2567,0.181836,34.729,-424.233135,-424.223893,-424.222949,-424.267264,9
95414,CC1CC(=CCO1)C#C,0.7004,87.67,-0.2292,-0.0171,0.2121,0.158378,33.855,-385.875268,-385.86642,-385.865476,-385.908575,9
95415,CC1CC(=CCO1)C#N,3.6623,81.19,-0.265,-0.0417,0.2233,0.148236,31.644,-401.98144,-401.972989,-401.972044,-402.014543,9
95416,CC1CCC=C(C1)C#C,0.9748,94.51,-0.2223,-0.0097,0.2126,0.182648,35.313,-349.956099,-349.947031,-349.946086,-349.989542,9
95417,CC1CCC=C(C1)C#N,4.7447,87.87,-0.2585,-0.0336,0.2249,0.172529,33.099,-366.063341,-366.05466,-366.053716,-366.0966,9
95418,CC1CCN=C(N1)C#N,5.6327,79.78,-0.2409,-0.031,0.2099,0.149289,32.206,-398.162053,-398.153376,-398.152432,-398.195576,9
95419,CC1CCN=C(O1)C#C,2.2626,82.6,-0.2464,-0.0193,0.2271,0.147162,32.708,-401.937151,-401.928495,-401.927551,-401.970399,9
95420,CC1CCN=C(O1)C#N,5.9547,76.4,-0.2748,-0.044,0.2309,0.13682,30.721,-418.039981,-418.031672,-418.030727,-418.073053,9
95421,CN1CCC=C(C1)C#N,4.6638,85.46,-0.2282,-0.0364,0.1919,0.160819,32.051,-382.093522,-382.08501,-382.084066,-382.126592,9
95422,OC1CCC=C(C1)C#C,0.7965,87.22,-0.2269,-0.0146,0.2123,0.159164,34.089,-385.88038,-385.871577,-385.870632,-385.91362,9
95423,OC1CCC=C(C1)C#N,3.6639,80.7,-0.2633,-0.0386,0.2248,0.149058,31.853,-401.987068,-401.978667,-401.977723,-402.020107,9
95424,CC1CC(C=O)=CCO1,2.6454,81.06,-0.251,-0.0548,0.1962,0.158774,32.344,-423.057,-423.048343,-423.047399,-423.090401,9
95425,CC1CCC=C(C1)C=O,3.5056,87.67,-0.2454,-0.0473,0.1981,0.183148,33.744,-387.138295,-387.129447,-387.128503,-387.171803,9
95426,CC1CCN=C(N1)C=O,3.0767,79.48,-0.2281,-0.0563,0.1718,0.160437,32.464,-419.244682,-419.236016,-419.235072,-419.278237,9
95427,CC1CCN=C(O1)C=O,4.0213,75.86,-0.2542,-0.0599,0.1944,0.147605,31.383,-439.117523,-439.108991,-439.108047,-439.150957,9
95428,CC1CNC=C(C1)C=O,5.8706,86.91,-0.2052,-0.0167,0.1885,0.172216,33.599,-403.193464,-403.184538,-403.183594,-403.227,9
95429,OC1CCC=C(C1)C=O,2.6785,80.44,-0.2493,-0.0522,0.1971,0.159689,32.502,-423.062676,-423.054106,-423.053162,-423.095938,9
95430,OC1CNC=C(C1)C=O,6.7049,79.82,-0.2097,-0.0207,0.189,0.148693,32.38,-439.116069,-439.107428,-439.106484,-439.149344,9
95431,CC(=O)C1=CCCC1O,3.7754,79.66,-0.2486,-0.0583,0.1904,0.158842,33.244,-423.067699,-423.058714,-423.05777,-423.101791,9
95432,CC(=O)C1=CNCC1O,5.3165,78.86,-0.2057,-0.0204,0.1853,0.146855,33.751,-439.11351,-439.104159,-439.103215,-439.148087,9
95433,CC1CCC=C1C(C)=O,3.0511,86.29,-0.2406,-0.0467,0.194,0.181936,35.071,-387.139115,-387.129604,-387.128659,-387.173699,9
95434,CC1CCC=C1C(N)=O,3.3805,82.47,-0.2438,-0.0234,0.2204,0.171774,34.559,-403.20844,-403.199289,-403.198344,-403.242426,9
95435,CC1CNC=C1C(C)=O,4.2658,85.59,-0.1987,-0.0215,0.1771,0.170955,34.575,-403.186486,-403.177141,-403.176197,-403.220802,9
95436,CC1CNC=C1C(N)=O,3.9357,81.2,-0.1971,-0.0041,0.193,0.160755,34.003,-419.255961,-419.246911,-419.245967,-419.289855,9
95437,CC1[NH2+]CC=C1C([O-])=O,14.4512,76.99,-0.1743,-0.0162,0.1581,0.148863,31.741,-439.067423,-439.058781,-439.057837,-439.10134,9
95438,CC1OCC=C1C(C)=O,3.2533,79.77,-0.241,-0.0575,0.1836,0.15745,33.636,-423.059526,-423.050141,-423.049197,-423.094332,9
95439,CC1OCC=C1C(N)=O,3.9687,75.69,-0.2388,-0.0362,0.2026,0.147299,33.164,-439.128627,-439.119567,-439.118623,-439.162894,9
95440,CN1CCN=C1C(C)=O,2.1367,79.79,-0.2141,-0.0541,0.16,0.158818,33.324,-419.239376,-419.229919,-419.228975,-419.27443,9
95441,CN1CCN=C1C(N)=O,1.8503,75.86,-0.2107,-0.0268,0.1839,0.148969,32.633,-435.315117,-435.306047,-435.305102,-435.349491,9
95442,NC(=O)C1=CCCC1O,3.156,75.52,-0.2385,-0.0264,0.2122,0.148968,32.608,-439.138128,-439.12956,-439.128616,-439.171525,9
95443,NC(=O)C1=CNCC1O,4.1807,74.1,-0.2089,-0.0092,0.1997,0.137775,32.319,-455.18755,-455.178984,-455.17804,-455.220982,9
95444,[NH3+]C1CCC=C1C([O-])=O,6.5076,75.02,-0.2474,-0.0316,0.2158,0.149921,31.065,-439.14,-439.131866,-439.130922,-439.172903,9
95445,[NH3+]C1CNC=C1C([O-])=O,7.4064,73.13,-0.212,-0.0131,0.1989,0.138631,31.031,-455.187091,-455.178866,-455.177922,-455.220102,9
95446,CC1CCC=C1C1CC1,0.2937,92.03,-0.2188,0.0298,0.2487,0.206805,35.07,-351.164082,-351.154906,-351.153962,-351.198645,9
95447,CC1CCC=C1C1CN1,1.6906,88.67,-0.2229,0.0209,0.2438,0.195823,34.008,-367.203825,-367.194852,-367.193908,-367.238121,9
95448,CC1CCC=C1C1CO1,1.7115,85.68,-0.2329,0.0103,0.2432,0.183121,33.262,-387.085699,-387.076941,-387.075997,-387.119308,9
95449,CC1OCC=C1C1CC1,1.8204,85.44,-0.2213,0.0207,0.242,0.182539,33.56,-387.086392,-387.077428,-387.076484,-387.120851,9
95450,CC1OCC=C1C1CN1,0.8603,82.03,-0.229,0.0111,0.24,0.17141,32.559,-403.125468,-403.116637,-403.115693,-403.159965,9
95451,CC1OCC=C1C1CO1,2.2624,79.05,-0.2297,0.0034,0.2331,0.158815,31.733,-423.006599,-422.998042,-422.997098,-423.0403,9
95452,CN1CCN=C1C1CO1,1.8145,77.79,-0.2107,0.0156,0.2263,0.160132,31.406,-419.189104,-419.180395,-419.179451,-419.223102,9
95453,OC1CCC=C1C1CC1,1.3857,86.35,-0.225,0.0191,0.2441,0.183764,33.666,-387.092266,-387.083566,-387.082621,-387.125824,9
95454,OC1CCC=C1C1CN1,2.6937,83.0,-0.2159,0.014,0.2299,0.172669,32.662,-403.130946,-403.122426,-403.121482,-403.164241,9
95455,OC1CCC=C1C1CO1,1.8247,78.33,-0.2369,0.0081,0.245,0.160256,31.445,-423.01453,-423.006372,-423.005428,-423.047361,9
95456,OC1CCN=C1N1CC1,2.2315,78.75,-0.2287,0.0161,0.2448,0.160346,31.879,-419.188689,-419.180128,-419.179184,-419.222183,9
95457,CC1CCC=C1CC#C,0.6782,90.23,-0.2334,0.0216,0.255,0.1818,35.652,-349.941976,-349.932557,-349.931613,-349.97637,9
95458,CC1CCC=C1CC#N,4.0063,85.18,-0.2495,0.0041,0.2536,0.171606,33.519,-366.051134,-366.042094,-366.04115,-366.085381,9
95459,CC1OCC=C1CC#C,1.4667,83.42,-0.2306,0.0116,0.2422,0.157426,34.185,-385.863136,-385.853825,-385.85288,-385.897833,9
95460,CC1OCC=C1CC#N,3.627,78.45,-0.2437,-0.0064,0.2373,0.147164,32.087,-401.971102,-401.962154,-401.96121,-402.005693,9
95461,OC1CCC=C1CC#C,1.2898,82.77,-0.2445,0.0173,0.2618,0.158267,34.39,-385.870128,-385.860899,-385.859955,-385.904678,9
95462,OC1CCC=C1CC#N,3.4688,77.9,-0.2584,0.0034,0.2619,0.148077,32.205,-401.978982,-401.970169,-401.969225,-402.013397,9
95463,CC1CCC=C1CC=O,2.5908,85.86,-0.2343,-0.0259,0.2085,0.181741,34.42,-387.122367,-387.112941,-387.111997,-387.157535,9
95464,CC1CCC=C1NC=O,3.6115,83.83,-0.2121,0.0,0.2121,0.171902,33.452,-403.199012,-403.189994,-403.18905,-403.233158,9
95465,CC1OCC=C1CC=O,2.5656,79.06,-0.2355,-0.0341,0.2014,0.157376,32.973,-423.043214,-423.033904,-423.03296,-423.078589,9
95466,CC1OCC=C1NC=O,2.9462,77.14,-0.2207,-0.0093,0.2114,0.147447,32.06,-439.119331,-439.110477,-439.109533,-439.153491,9
95467,CN1CCN=C1NC=O,1.9199,76.08,-0.2034,-0.0033,0.2,0.149014,31.535,-435.301211,-435.292268,-435.291324,-435.335477,9
95468,OC1CCC=C1CC=O,3.0934,78.2,-0.2384,-0.0322,0.2062,0.158819,32.588,-423.052783,-423.044038,-423.043094,-423.086502,9
95469,OC1CCC=C1NC=O,2.5882,77.08,-0.22,-0.0054,0.2147,0.148819,31.801,-439.127981,-439.119462,-439.118517,-439.161521,9
95470,OC1CCN=C1NC=O,5.8904,73.2,-0.2414,-0.0151,0.2263,0.136815,31.121,-455.179108,-455.170532,-455.169588,-455.212926,9
95471,CC1CCC=C2CCC12,0.2643,91.55,-0.2247,0.0305,0.2552,0.208306,33.7,-351.1643,-351.156037,-351.155093,-351.196573,9
95472,CC1CCC=C2COC12,1.6891,83.77,-0.2333,0.0181,0.2514,0.184393,32.101,-387.082005,-387.073924,-387.07298,-387.114182,9
95473,CC1CCN=C2OCC12,3.7072,78.72,-0.2405,0.0296,0.2701,0.173556,30.97,-403.151563,-403.143703,-403.142759,-403.183632,9
95474,CC1OCC=C2CCC12,1.4084,84.59,-0.2324,0.0237,0.2561,0.184145,32.296,-387.081412,-387.073367,-387.072423,-387.11355,9
95475,CC1OCC=C2COC12,1.665,76.96,-0.2395,0.0096,0.2491,0.160097,30.728,-422.997632,-422.989747,-422.988803,-423.029715,9
95476,CN1CCN=C2OCC12,3.8183,77.1,-0.2299,0.024,0.2539,0.161498,30.098,-419.183199,-419.175461,-419.174517,-419.215199,9
95477,OC1CCC=C2CCC12,1.3806,84.61,-0.2346,0.0203,0.2549,0.184906,32.318,-387.092572,-387.084634,-387.083689,-387.124592,9
95478,OC1CCC=C2COC12,1.7172,76.98,-0.2407,0.0138,0.2545,0.161128,30.506,-423.010284,-423.002608,-423.001663,-423.042119,9
95479,OC1CCN=C2OCC12,2.8899,71.82,-0.25,0.0211,0.2711,0.150105,29.599,-439.078572,-439.07101,-439.070065,-439.110502,9
95480,CC1CC(=O)C=CCO1,3.1111,79.93,-0.2409,-0.0522,0.1887,0.159212,32.271,-423.051657,-423.043086,-423.042141,-423.085222,9
95481,CC1CCC=CC(=O)C1,3.7022,86.37,-0.2362,-0.0463,0.19,0.183675,33.6,-387.129761,-387.120966,-387.120022,-387.163603,9
95482,CC1CCC=CC(=O)N1,4.4932,82.99,-0.2359,-0.0237,0.2122,0.172884,33.101,-403.199679,-403.191049,-403.190104,-403.233086,9
95483,CC1CCC=CC(=O)O1,4.9965,79.14,-0.2571,-0.0367,0.2204,0.160065,31.941,-423.075205,-423.066806,-423.065862,-423.108298,9
95484,CC1CNC=CC(=N)O1,5.6557,82.99,-0.2004,-0.0054,0.195,0.161145,32.823,-419.223927,-419.215291,-419.214346,-419.257222,9
95485,CC1CNC=CC(=O)C1,2.7282,81.69,-0.236,-0.0524,0.1837,0.172093,33.293,-403.165035,-403.156327,-403.155382,-403.198436,9
95486,CC1CNC=CC(=O)N1,5.9769,80.57,-0.2067,-0.003,0.2037,0.161664,33.084,-419.253603,-419.244864,-419.24392,-419.287014,9
95487,CC1CNC=CC(=O)O1,3.6527,74.24,-0.248,-0.0442,0.2038,0.148566,31.555,-439.109362,-439.101029,-439.100085,-439.142208,9
95488,CC1OCC=CC(=N)O1,3.2493,78.45,-0.246,-0.0325,0.2135,0.1483,31.214,-439.102161,-439.093931,-439.092986,-439.135094,9
95489,CC1OCC=CC(=O)O1,4.7657,72.31,-0.265,-0.0459,0.2191,0.135928,30.363,-459.001687,-458.993577,-458.992633,-459.034532,9
95490,CN1CCC=CC(=O)C1,3.7003,83.86,-0.2186,-0.0482,0.1705,0.171816,32.658,-403.160433,-403.15177,-403.150826,-403.19419,9
95491,OC1CCC=CC(=O)C1,2.5331,79.18,-0.2405,-0.0516,0.1888,0.160207,32.366,-423.054602,-423.046087,-423.045143,-423.088161,9
95492,OC1CNC=CC(=O)C1,3.3426,74.38,-0.2354,-0.0572,0.1781,0.148388,32.195,-439.087438,-439.078893,-439.077949,-439.120845,9
95493,CC1=CC(O)CCC=C1,1.5357,88.84,-0.2139,-0.024,0.1899,0.1833,34.856,-387.107329,-387.098288,-387.097343,-387.141268,9
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95608,CN1CCOC(=N)C1=O,5.9355,72.68,-0.2514,-0.0337,0.2176,0.137168,30.512,-455.179973,-455.171545,-455.170601,-455.213486,9
95609,CN1CCOC(=O)C1=N,5.062,71.46,-0.2342,-0.0437,0.1905,0.137613,30.315,-455.18431,-455.175968,-455.175023,-455.217637,9
95610,CN1CCOC(=O)C1=O,6.7176,67.25,-0.2581,-0.0476,0.2105,0.124987,29.695,-475.079837,-475.071523,-475.070578,-475.113223,9
95611,OC1CCCC(=O)C1=O,3.5616,69.15,-0.2477,-0.0795,0.1682,0.135811,30.944,-459.003369,-458.995135,-458.994191,-459.036415,9
95612,OC1CCNC(=N)C1=O,5.1353,71.69,-0.2426,-0.0585,0.184,0.137464,31.051,-455.169003,-455.160842,-455.159898,-455.201915,9
95613,OC1CCNC(=O)C1=O,4.4064,65.62,-0.245,-0.0686,0.1764,0.125109,30.357,-475.066285,-475.058055,-475.057111,-475.100018,9
95614,OC1CCOC(=N)C1=O,3.9191,67.72,-0.2685,-0.0729,0.1956,0.124655,29.964,-475.043366,-475.035348,-475.034404,-475.076357,9
95615,OC1CCOC(=O)C1=O,4.1694,62.39,-0.2697,-0.0876,0.1821,0.112394,29.206,-494.941241,-494.933304,-494.93236,-494.974151,9
95616,OC1CNCC(=O)C1=O,2.733,66.7,-0.2361,-0.0818,0.1543,0.124536,30.396,-475.038271,-475.030112,-475.029168,-475.071278,9
95617,OC1COCC(=O)C1=O,2.9441,62.33,-0.243,-0.0957,0.1472,0.111414,29.732,-494.905477,-494.897217,-494.896273,-494.939454,9
95618,CC1C(O)CCCC1=O,4.1095,78.25,-0.2314,-0.0058,0.2256,0.182874,34.861,-424.26978,-424.260695,-424.259751,-424.303264,9
95619,CC1C(O)CCNC1=O,4.8286,75.32,-0.2333,0.0312,0.2645,0.172495,34.021,-440.336391,-440.327469,-440.326525,-440.36982,9
95620,CC1C(O)CCOC1=N,4.2072,76.3,-0.252,0.0254,0.2773,0.171852,33.91,-440.30618,-440.297308,-440.296364,-440.339551,9
95621,CC1C(O)CCOC1=O,4.9053,71.42,-0.2603,0.0121,0.2724,0.159581,33.189,-460.204872,-460.195995,-460.195051,-460.238483,9
95622,CC1C(O)CNCC1=O,3.8779,74.82,-0.2349,-0.0183,0.2166,0.172029,33.628,-440.307721,-440.298987,-440.298043,-440.340976,9
95623,CC1C(O)COCC1=O,2.7935,71.13,-0.2406,-0.0282,0.2124,0.159036,33.063,-460.183401,-460.174664,-460.17372,-460.216772,9
95624,CC1CCCC(=O)C1C,2.9409,85.17,-0.2299,-0.0078,0.2221,0.20664,36.135,-388.339938,-388.330587,-388.329643,-388.373682,9
95625,CC1CCCC(=O)C1O,1.6915,78.53,-0.2308,-0.0178,0.213,0.183043,34.917,-424.26653,-424.257401,-424.256457,-424.300133,9
95626,CC1CCCC(=O)N1C,3.7558,83.35,-0.2316,0.0348,0.2664,0.195786,34.931,-404.405848,-404.396668,-404.395724,-404.439746,9
95627,CC1CCNC(=O)C1C,3.7294,82.26,-0.2328,0.0353,0.2681,0.196145,35.309,-404.408472,-404.399263,-404.398319,-404.442188,9
95628,CC1CCNC(=O)C1O,3.3233,75.54,-0.2399,0.023,0.2629,0.17276,33.788,-440.335701,-440.326828,-440.325884,-440.369355,9
95629,CC1CCNC(=O)N1C,4.0023,79.98,-0.2256,0.0579,0.2835,0.1847,34.447,-420.464898,-420.455756,-420.454812,-420.498756,9
95630,CC1CCOC(=N)C1C,3.0628,83.32,-0.2532,0.0247,0.2779,0.195438,35.24,-404.378609,-404.369402,-404.368458,-404.412307,9
95631,CC1CCOC(=N)C1O,2.2166,76.72,-0.2592,0.0155,0.2747,0.172118,33.782,-440.30608,-440.297188,-440.296244,-440.339647,9
95632,CC1CCOC(=O)C1C,4.3962,78.25,-0.2545,0.0153,0.2698,0.183281,34.304,-424.279657,-424.270593,-424.269649,-424.313395,9
95633,CC1CCOC(=O)C1O,3.421,71.58,-0.2576,0.0026,0.2602,0.159805,32.838,-460.205787,-460.197015,-460.196071,-460.239568,9
95634,CC1CCOC(=O)N1C,5.1088,76.04,-0.2377,0.0547,0.2923,0.172079,33.231,-440.339346,-440.3304,-440.329456,-440.373193,9
95635,CC1CNCC(=O)C1C,2.5422,81.71,-0.2099,-0.0134,0.1965,0.195329,35.594,-404.374817,-404.365497,-404.364553,-404.408639,9
95636,CC1CNCC(=O)C1O,1.4308,75.31,-0.2114,-0.023,0.1883,0.171825,34.33,-440.301116,-440.292055,-440.291111,-440.334727,9
95637,CC1CNCC(=O)N1C,3.6826,79.49,-0.2139,0.0315,0.2454,0.184543,34.354,-420.44226,-420.433151,-420.432207,-420.476079,9
95638,CC1COCC(=O)C1C,2.9141,78.1,-0.2292,-0.0202,0.209,0.182309,34.768,-424.252534,-424.243312,-424.242368,-424.286356,9
95639,CC1COCC(=O)C1O,1.8232,71.58,-0.2306,-0.0303,0.2003,0.158899,33.436,-460.178181,-460.169236,-460.168292,-460.211793,9
95640,CC1COCC(=O)N1C,3.6472,76.26,-0.2343,0.0278,0.2621,0.171704,33.476,-440.321259,-440.31227,-440.311326,-440.354948,9
95641,CC1N(C)CCCC1=O,2.9026,83.08,-0.217,-0.0129,0.2041,0.194686,35.082,-404.373591,-404.364441,-404.363497,-404.407351,9
95642,CC1N(C)CCNC1=O,3.6368,80.15,-0.2217,0.0314,0.2531,0.184187,34.359,-420.442766,-420.433721,-420.432777,-420.47652,9
95643,CC1N(C)CCOC1=N,3.0048,81.08,-0.2248,0.0231,0.2479,0.183643,34.135,-420.411919,-420.402943,-420.401999,-420.445658,9
95644,CC1N(C)CCOC1=O,4.2745,76.07,-0.2317,0.0118,0.2435,0.171277,33.346,-440.314506,-440.305561,-440.304616,-440.348497,9
95645,CC1OCCC(=O)C1C,1.8646,78.75,-0.237,-0.0146,0.2223,0.182504,34.628,-424.262038,-424.252927,-424.251982,-424.295632,9
95646,CC1OCCC(=O)C1O,0.5477,72.2,-0.2379,-0.0255,0.2124,0.158759,33.431,-460.184524,-460.175625,-460.17468,-460.218024,9
95647,CC1OCOC(=N)C1C,2.0772,76.33,-0.2614,0.0166,0.278,0.171582,33.543,-440.306817,-440.29794,-440.296996,-440.34022,9
95648,CC1OCOC(=N)C1O,2.0472,68.72,-0.2673,0.0134,0.2807,0.148229,31.897,-476.233967,-476.225586,-476.224642,-476.267099,9
95649,CC1OCOC(=O)C1C,3.6443,71.37,-0.2632,0.007,0.2703,0.159381,32.632,-460.20751,-460.19876,-460.197816,-460.24095,9
95650,CC1OCOC(=O)C1N,2.7691,68.29,-0.2435,0.0013,0.2447,0.148584,32.127,-476.252108,-476.243453,-476.242509,-476.285476,9
95651,CC1OCOC(=O)C1O,2.8042,63.92,-0.2815,-0.0051,0.2764,0.136024,30.972,-496.133519,-496.125261,-496.124317,-496.166634,9
95652,NC1C(O)CCOC1=O,4.8635,67.3,-0.2401,0.0169,0.257,0.148989,32.513,-476.251583,-476.242892,-476.241948,-476.285062,9
95653,OC1CCCC(=O)C1O,1.9756,71.28,-0.2392,-0.0271,0.2121,0.159937,33.376,-460.193246,-460.184572,-460.183628,-460.226426,9
95654,OC1CCNC(=O)C1O,2.7611,68.12,-0.2504,0.0135,0.2639,0.149464,32.396,-476.262589,-476.254103,-476.253158,-476.295908,9
95655,OC1CCOC(=N)C1O,1.625,69.35,-0.2653,0.0052,0.2705,0.148943,32.286,-476.23281,-476.224361,-476.223417,-476.265928,9
95656,OC1CCOC(=O)C1O,1.9433,64.23,-0.2692,-0.0073,0.2619,0.136522,31.426,-496.132169,-496.123796,-496.122852,-496.165606,9
95657,OC1CNCC(=O)C1O,1.2053,68.36,-0.2195,-0.0315,0.188,0.148748,32.753,-476.227995,-476.21942,-476.218476,-476.261108,9
95658,OC1COCC(=O)C1O,3.2277,64.12,-0.2434,-0.0341,0.2094,0.13568,31.65,-496.106558,-496.098144,-496.097199,-496.139674,9
95659,CC1CCCC(=O)C=C1,3.7583,87.16,-0.2368,-0.0477,0.1891,0.183792,33.575,-387.129257,-387.120464,-387.119519,-387.163316,9
95660,CC1CCNC(=O)C=C1,4.413,83.34,-0.2374,-0.0257,0.2117,0.173067,33.075,-403.197141,-403.18848,-403.187536,-403.230675,9
95661,CC1CCOC(=O)C=C1,5.1214,79.44,-0.2589,-0.0391,0.2199,0.160424,31.772,-423.070462,-423.062093,-423.061148,-423.103666,9
95662,CC1CNCC(=O)C=C1,3.7197,83.51,-0.2133,-0.0516,0.1616,0.172336,33.212,-403.167086,-403.158341,-403.157397,-403.20099,9
95663,CC1COCC(=O)C=C1,3.5406,80.28,-0.2366,-0.0548,0.1818,0.159698,32.092,-423.04662,-423.038103,-423.037159,-423.0801,9
95664,CC1OCCC(=O)C=C1,3.1907,80.75,-0.2412,-0.0532,0.1879,0.159451,32.171,-423.051073,-423.042545,-423.041601,-423.084663,9
95665,CC1OCOC(=N)C=C1,3.2789,79.03,-0.2476,-0.0346,0.213,0.148716,31.021,-439.098302,-439.090106,-439.089162,-439.13136,9
95666,CC1OCOC(=O)C=C1,4.9469,72.53,-0.2666,-0.0479,0.2187,0.136403,30.146,-458.997695,-458.989627,-458.988683,-459.030659,9
95667,CN1CCCC(=O)C=C1,5.8743,87.75,-0.2043,-0.0225,0.1819,0.172781,32.682,-403.180081,-403.171295,-403.170351,-403.213989,9
95668,CN1CCNC(=O)C=C1,5.911,83.04,-0.2026,-0.0052,0.1974,0.161809,32.206,-419.244961,-419.23629,-419.235346,-419.278558,9
95669,CN1CCOC(=N)C=C1,5.3081,86.07,-0.196,-0.0063,0.1898,0.161341,31.88,-419.217302,-419.208785,-419.207841,-419.250637,9
95670,CN1CCOC(=O)C=C1,6.8114,79.46,-0.2125,-0.0171,0.1955,0.149153,30.944,-439.120236,-439.11183,-439.110886,-439.153597,9
95671,OC1CCCC(=O)C=C1,2.1267,79.28,-0.2456,-0.0581,0.1875,0.160564,32.266,-423.052105,-423.043623,-423.042679,-423.085721,9
95672,OC1CCNC(=O)C=C1,2.9817,75.75,-0.2454,-0.0385,0.2068,0.149626,31.819,-439.120725,-439.112346,-439.111401,-439.154023,9
95673,OC1CCOC(=N)C=C1,3.2575,78.53,-0.2467,-0.0356,0.2111,0.148954,31.571,-439.09195,-439.083612,-439.082668,-439.125154,9
95674,OC1CCOC(=O)C=C1,4.9486,72.05,-0.2654,-0.0487,0.2167,0.136655,30.705,-458.991279,-458.983069,-458.982124,-459.02439,9
95675,OC1CNCC(=O)C=C1,2.7033,76.01,-0.2399,-0.0575,0.1824,0.149725,31.086,-439.093119,-439.085022,-439.084078,-439.126203,9
95676,OC1COCC(=O)C=C1,1.7704,72.36,-0.2468,-0.0648,0.182,0.136667,30.459,-458.970658,-458.962588,-458.961644,-459.00373,9
95677,CC1CCC(=N)OCO1,3.0678,77.18,-0.2582,0.027,0.2853,0.172361,32.659,-440.30733,-440.298811,-440.297867,-440.34057,9
95678,CC1CCC(=O)CCO1,2.9033,79.2,-0.2381,-0.0124,0.2257,0.182751,33.973,-424.258399,-424.249463,-424.248519,-424.292509,9
95679,CC1CCC(=O)COC1,2.5884,78.82,-0.2331,-0.0166,0.2165,0.182923,33.915,-424.254726,-424.245804,-424.24486,-424.288558,9
95680,CC1CCC(=O)OCO1,4.4969,72.03,-0.2618,0.01,0.2718,0.16002,31.825,-460.207502,-460.199102,-460.198158,-460.240639,9
95681,CC1CCCC(=N)OC1,3.036,83.44,-0.2523,0.0177,0.27,0.195979,34.51,-404.36738,-404.358246,-404.357302,-404.401546,9
95682,CC1CCCC(=O)CC1,2.8457,85.25,-0.2333,-0.0111,0.2222,0.207503,35.218,-388.331906,-388.322718,-388.321774,-388.365894,9
95683,CC1CCCC(=O)CO1,2.9575,78.91,-0.2314,-0.016,0.2154,0.182768,34.04,-424.252915,-424.243959,-424.243015,-424.286853,9
95684,CC1CCCC(=O)NC1,3.8817,82.75,-0.2339,0.0359,0.2699,0.196416,34.805,-404.406672,-404.397659,-404.396714,-404.440366,9
95685,CC1CCCC(=O)OC1,2.9425,78.05,-0.2656,-0.003,0.2627,0.183358,33.744,-424.27022,-424.261353,-424.260409,-424.30391,9
95686,CC1CCNC(=O)CC1,3.881,82.72,-0.234,0.0365,0.2705,0.196503,34.752,-404.406809,-404.397835,-404.396891,-404.440414,9
95687,CC1CCNC(=O)CO1,4.3772,76.42,-0.2323,0.0222,0.2546,0.172273,33.302,-440.324014,-440.315272,-440.314328,-440.35746,9
95688,CC1CCNC(=O)NC1,3.9064,79.01,-0.2319,0.0624,0.2943,0.185807,34.175,-420.460352,-420.451484,-420.45054,-420.493706,9
95689,CC1CCNC(=O)OC1,4.6852,75.9,-0.2472,0.0397,0.2869,0.173105,32.795,-440.33855,-440.329928,-440.328984,-440.371888,9
95690,CC1CCOC(=N)CC1,2.4679,82.95,-0.2567,0.0135,0.2702,0.195856,34.411,-404.369563,-404.360581,-404.359637,-404.403238,9
95691,CC1CCOC(=N)CO1,3.8309,77.81,-0.2575,0.0206,0.2781,0.171936,32.9,-440.296691,-440.288105,-440.287161,-440.329884,9
95692,CC1CCOC(=N)OC1,4.1228,76.25,-0.2555,0.0256,0.2811,0.171831,32.866,-440.292733,-440.283917,-440.282972,-440.326571,9
95693,CC1CCOC(=O)CC1,4.5163,78.8,-0.2565,0.0177,0.2742,0.183921,33.456,-424.279887,-424.271197,-424.270252,-424.313184,9
95694,CC1CCOC(=O)CN1,4.1938,75.83,-0.227,0.0099,0.2369,0.172431,33.051,-440.317694,-440.309071,-440.308127,-440.350953,9
95695,CC1CCOC(=O)CO1,4.7422,72.56,-0.2522,0.0036,0.2558,0.159575,32.094,-460.196266,-460.187775,-460.186831,-460.229442,9
95696,CC1CCOC(=O)NC1,4.7171,75.89,-0.2466,0.0394,0.286,0.173065,32.789,-440.338621,-440.330015,-440.32907,-440.371922,9
95697,CC1CCOC(=O)OC1,5.2226,71.55,-0.2697,0.0291,0.2987,0.160145,31.728,-460.205766,-460.197194,-460.19625,-460.239552,9
95698,CC1CNC(=O)CCO1,3.1463,76.29,-0.2371,0.0292,0.2663,0.172182,33.397,-440.327772,-440.318995,-440.318051,-440.361281,9
95699,CC1CNC(=O)COC1,4.4378,76.16,-0.2326,0.0209,0.2534,0.17254,33.172,-440.319529,-440.310798,-440.309854,-440.352932,9
95700,CC1CNC(=O)OCO1,4.5344,69.02,-0.253,0.0335,0.2864,0.149173,31.178,-476.266856,-476.258547,-476.257603,-476.299919,9
95701,CC1CNCC(=O)CN1,2.6457,79.54,-0.2128,-0.0161,0.1967,0.184075,34.659,-420.412854,-420.403803,-420.402858,-420.447019,9
95702,CC1CNCC(=O)CO1,2.498,76.19,-0.2198,-0.0207,0.199,0.171428,33.543,-440.294868,-440.286017,-440.285073,-440.328717,9
95703,CC1CNCC(=O)OC1,4.1525,75.63,-0.2266,0.0091,0.2357,0.172619,33.009,-440.315215,-440.306553,-440.305609,-440.348562,9
95704,CC1COC(=N)CCO1,2.5186,77.48,-0.2541,0.0269,0.281,0.171918,32.951,-440.299482,-440.290855,-440.289911,-440.332862,9
95705,CC1COC(=N)OCO1,3.3165,70.46,-0.257,0.0329,0.2899,0.148345,31.128,-476.233164,-476.224862,-476.223918,-476.266379,9
95706,CC1COC(=O)CCO1,3.4122,72.38,-0.2608,0.0101,0.2709,0.159613,32.093,-460.200047,-460.191549,-460.190605,-460.233286,9
95707,CC1COC(=O)OCO1,4.5717,65.4,-0.273,0.018,0.291,0.136148,30.181,-496.137868,-496.129673,-496.128729,-496.171098,9
95708,CC1COCC(=N)OC1,3.6706,77.36,-0.2549,0.0213,0.2762,0.172151,32.895,-440.28779,-440.279089,-440.278145,-440.321294,9
95709,CC1COCC(=O)CN1,2.4516,76.26,-0.2204,-0.0212,0.1992,0.171514,33.479,-440.292691,-440.283857,-440.282913,-440.326435,9
95710,CC1COCC(=O)CO1,2.869,72.41,-0.2371,-0.0243,0.2128,0.158538,32.571,-460.172087,-460.163337,-460.162393,-460.206049,9
95711,CC1COCC(=O)OC1,4.7423,72.29,-0.2525,0.0025,0.255,0.159876,31.966,-460.191539,-460.183037,-460.182093,-460.224758,9
95712,CC1OCCC(=O)CO1,3.3278,72.43,-0.2421,-0.0291,0.2129,0.158804,32.46,-460.176284,-460.16745,-460.166506,-460.210244,9
95713,OC1CCC(=O)CNC1,3.331,74.79,-0.2139,-0.0146,0.1993,0.171908,33.872,-440.298931,-440.290046,-440.289102,-440.333038,9
95714,OC1CCC(=O)COC1,2.7803,71.58,-0.2361,-0.0199,0.2161,0.159414,32.706,-460.178101,-460.169441,-460.168497,-460.211711,9
95715,OC1CCCC(=N)OC1,2.4965,76.18,-0.2566,0.0127,0.2693,0.172494,33.26,-440.290792,-440.28196,-440.281016,-440.324664,9
95716,OC1CCCC(=O)CC1,2.9129,78.07,-0.2379,-0.0158,0.2221,0.183908,34.025,-424.256867,-424.247926,-424.246982,-424.2907,9
95717,OC1CCCC(=O)NC1,3.0653,75.46,-0.2381,0.0313,0.2694,0.172924,33.577,-440.330942,-440.322217,-440.321273,-440.364357,9
95718,OC1CCCC(=O)OC1,2.7863,70.96,-0.2646,-0.0079,0.2567,0.159701,32.604,-460.193127,-460.184459,-460.183515,-460.226802,9
95719,OC1CCNC(=O)CC1,4.5652,75.6,-0.2377,0.0335,0.2712,0.172971,33.543,-440.331341,-440.322627,-440.321683,-440.364727,9
95720,OC1CCNC(=O)NC1,2.7166,71.78,-0.2365,0.0598,0.2963,0.162245,33.008,-456.384261,-456.375641,-456.374697,-456.417445,9
95721,OC1CCNC(=O)OC1,3.5671,68.67,-0.2519,0.0345,0.2864,0.149536,31.587,-476.261765,-476.253415,-476.25247,-476.294863,9
95722,OC1CCOC(=N)CC1,2.9174,75.65,-0.2589,0.0101,0.269,0.172218,33.278,-440.293757,-440.284992,-440.284048,-440.3273,9
95723,OC1CCOC(=N)OC1,2.7749,69.26,-0.2579,0.0367,0.2947,0.148696,31.559,-476.222846,-476.214409,-476.213465,-476.256274,9
95724,OC1CCOC(=O)CC1,3.7255,71.06,-0.2616,0.0134,0.275,0.160545,32.253,-460.197978,-460.189434,-460.18849,-460.231435,9
95725,OC1CCOC(=O)NC1,4.3326,68.65,-0.2504,0.0345,0.285,0.149488,31.595,-476.262149,-476.253799,-476.252855,-476.295247,9
95726,OC1CCOC(=O)OC1,5.3582,64.6,-0.2724,0.024,0.2964,0.136487,30.4,-496.128521,-496.120304,-496.119359,-496.161842,9
95727,OC1CNC(=O)COC1,3.6532,68.78,-0.2362,0.0165,0.2527,0.14895,32.018,-476.242653,-476.234156,-476.233211,-476.275856,9
95728,OC1CNCC(=N)OC1,2.8657,73.48,-0.2289,0.0212,0.25,0.16139,32.648,-456.338219,-456.329728,-456.328784,-456.371349,9
95729,OC1CNCC(=O)NC1,3.575,72.08,-0.2158,0.0228,0.2386,0.161593,33.131,-456.366262,-456.357582,-456.356638,-456.399671,9
95730,OC1CNCC(=O)OC1,3.1045,68.32,-0.2306,0.0042,0.2348,0.149048,31.829,-476.238132,-476.229745,-476.228801,-476.271202,9
95731,OC1COCC(=N)OC1,3.1106,70.1,-0.2599,0.0143,0.2741,0.148667,31.607,-476.214,-476.205648,-476.204703,-476.247012,9
95732,OC1COCC(=O)OC1,3.6865,65.01,-0.2569,-0.0029,0.254,0.136252,30.826,-496.113486,-496.105223,-496.104279,-496.146484,9
95733,CC1CCCC(=C1)C#C,0.9526,95.31,-0.2226,-0.0114,0.2112,0.182809,35.242,-349.955304,-349.946261,-349.945316,-349.988781,9
95734,CC1CCCC(=C1)C#N,4.7423,88.52,-0.2584,-0.035,0.2234,0.172736,33.008,-366.062452,-366.0538,-366.052856,-366.095752,9
95735,CC1CCNC(=N1)C#N,5.4121,80.64,-0.2406,-0.0326,0.208,0.149126,32.383,-398.163122,-398.15432,-398.153376,-398.196748,9
95736,CC1CCOC(=N1)C#C,1.9797,83.05,-0.2472,-0.021,0.2262,0.147335,32.628,-401.934364,-401.925734,-401.924789,-401.967616,9
95737,CC1CCOC(=N1)C#N,5.7728,76.75,-0.2752,-0.0456,0.2296,0.137017,30.631,-418.036994,-418.028715,-418.027771,-418.070054,9
95738,CC1COCC(=C1)C#C,1.2045,88.36,-0.2309,-0.0194,0.2115,0.158791,33.697,-385.870567,-385.861745,-385.8608,-385.903888,9
95739,CC1COCC(=C1)C#N,4.2582,81.67,-0.2673,-0.0437,0.2236,0.148644,31.504,-401.976169,-401.967726,-401.966781,-402.009325,9
95740,CC1OCCC(=C1)C#C,0.6336,88.45,-0.2299,-0.0188,0.2111,0.1586,33.753,-385.874513,-385.865704,-385.86476,-385.907855,9
95741,CC1OCCC(=C1)C#N,3.6112,81.82,-0.2654,-0.043,0.2223,0.148477,31.534,-401.980622,-401.972205,-401.971261,-402.01377,9
95742,OC1CCCC(=C1)C#C,1.5081,87.58,-0.2308,-0.0228,0.208,0.159399,33.981,-385.879201,-385.870448,-385.869504,-385.912423,9
95743,OC1CCCC(=C1)C#N,3.8953,80.87,-0.2659,-0.0421,0.2238,0.149015,31.917,-401.983878,-401.97541,-401.974466,-402.017057,9
95744,OC1CNCC(=C1)C#N,3.9815,77.65,-0.2405,-0.0453,0.1952,0.137708,31.4,-418.019378,-418.010965,-418.01002,-418.052529,9
95745,OC1COCC(=C1)C#C,1.5002,80.61,-0.2371,-0.0258,0.2112,0.135089,32.617,-421.791509,-421.782839,-421.781895,-421.824772,9
95746,OC1COCC(=C1)C#N,3.5428,74.15,-0.2717,-0.0501,0.2216,0.124893,30.456,-437.896292,-437.888003,-437.887059,-437.929368,9
95747,CC1(C)CC(O)CCO1,1.6466,81.7,-0.2466,0.077,0.3236,0.205282,37.714,-425.445173,-425.435626,-425.434682,-425.478577,9
95748,CC1(C)CCCC(O)C1,1.4428,88.25,-0.2573,0.0738,0.3312,0.229475,39.032,-389.522485,-389.512754,-389.51181,-389.555965,9
95749,CC1(C)COCC(O)C1,0.3677,81.32,-0.2412,0.0709,0.3121,0.205637,37.432,-425.440066,-425.430564,-425.42962,-425.473416,9
95750,CC1(O)CCCC(O)C1,1.9647,81.4,-0.2541,0.0638,0.318,0.205805,37.935,-425.454197,-425.444694,-425.44375,-425.487493,9
95751,CC1(O)COCC(O)C1,1.3745,74.24,-0.2462,0.0654,0.3117,0.18228,36.023,-461.370874,-461.361732,-461.360788,-461.403955,9
95752,CC1CC(C)(C)CCO1,1.1687,88.89,-0.2412,0.0765,0.3177,0.228916,38.739,-389.519133,-389.509391,-389.508447,-389.552657,9
95753,CC1CC(C)(C)OCO1,1.8242,81.78,-0.2564,0.0799,0.3363,0.205095,37.19,-425.448378,-425.438896,-425.437952,-425.481757,9
95754,CC1CC(C)(O)CCO1,1.7995,81.86,-0.2476,0.0715,0.3191,0.205184,37.657,-425.448041,-425.438521,-425.437577,-425.481417,9
95755,CC1CCCC(C)(C)C1,0.1056,95.49,-0.2842,0.0758,0.36,0.252975,40.202,-353.597713,-353.587755,-353.586811,-353.63135,9
95756,CC1CCCC(C)(C)O1,1.1166,88.94,-0.2392,0.0793,0.3185,0.228665,39.007,-389.524799,-389.515003,-389.514058,-389.558373,9
95757,CC1CCCC(C)(O)C1,1.4149,88.35,-0.256,0.0718,0.3278,0.229317,39.117,-389.526918,-389.517184,-389.516239,-389.560395,9
95758,CC1CCOC(C)(C)C1,1.2023,88.88,-0.2409,0.0796,0.3206,0.228828,38.881,-389.520867,-389.511096,-389.510152,-389.554419,9
95759,CC1CCOC(C)(C)O1,1.5103,81.96,-0.2522,0.0844,0.3366,0.204517,37.587,-425.452082,-425.442479,-425.441535,-425.485581,9
95760,CC1COCC(C)(C)C1,1.2422,88.55,-0.2411,0.0769,0.318,0.229069,38.643,-389.516825,-389.507049,-389.506105,-389.550409,9
95761,CC1COCC(C)(C)O1,0.2353,82.06,-0.2304,0.0852,0.3156,0.204738,37.429,-425.442263,-425.43266,-425.431716,-425.475768,9
95762,CC1COCC(C)(O)C1,0.5675,81.41,-0.2384,0.0712,0.3096,0.205425,37.541,-425.444762,-425.435211,-425.434267,-425.478201,9
95763,CC1OCCC(C)(C)O1,1.6328,81.92,-0.255,0.0798,0.3348,0.204832,37.359,-425.451659,-425.442128,-425.441184,-425.485072,9
95764,CC1=C(C)C(O)CCC1,1.6527,89.06,-0.2248,0.0247,0.2496,0.205729,37.555,-388.320345,-388.310447,-388.309503,-388.354888,9
95765,CC1=C(C)C(O)COC1,0.3678,82.32,-0.2271,0.0216,0.2487,0.181513,36.161,-424.235321,-424.225565,-424.224621,-424.269726,9
95766,CC1CCCC(C)=C1C,0.0598,96.46,-0.216,0.0349,0.2509,0.229411,38.658,-352.393165,-352.383178,-352.382234,-352.42745,9
95767,CC1COCC(C)=C1C,1.4063,89.31,-0.224,0.0284,0.2524,0.205242,37.214,-388.31082,-388.300951,-388.300007,-388.345176,9
95768,CC1OCCC(C)=C1C,1.2757,89.77,-0.2236,0.0291,0.2527,0.205093,37.287,-388.315368,-388.305535,-388.30459,-388.349604,9
95769,CC1=CCC(O)CCC1,1.2592,88.15,-0.2269,0.0249,0.2518,0.206694,36.513,-388.312051,-388.302709,-388.301764,-388.345714,9
95770,CC1=CCC(O)COC1,2.283,80.91,-0.2366,0.0138,0.2504,0.183142,34.501,-424.229318,-424.220305,-424.21936,-424.263408,9
95771,CC1=NCC(O)CCO1,1.0867,77.38,-0.2381,0.0148,0.2529,0.170949,34.19,-440.297836,-440.288723,-440.287779,-440.331688,9
95772,CC1CC=C(C)CCO1,0.9816,89.14,-0.2231,0.0249,0.248,0.205775,36.416,-388.308827,-388.299335,-388.298391,-388.342918,9
95773,CC1CCCC(C)=CC1,0.2991,95.56,-0.2224,0.0298,0.2522,0.230104,37.759,-352.386184,-352.376553,-352.375609,-352.420101,9
95774,CC1CCOC(C)=NC1,1.7948,84.75,-0.2341,0.0198,0.2539,0.194464,35.429,-404.373181,-404.363779,-404.362835,-404.407292,9
95775,CC1CN=C(C)OCO1,1.133,77.84,-0.2381,0.0162,0.2543,0.170694,33.771,-440.303093,-440.294003,-440.293059,-440.336901,9
95776,CC1COCC(C)=CC1,1.0909,88.73,-0.2293,0.0185,0.2479,0.206109,36.211,-388.301886,-388.292426,-388.291482,-388.335972,9
95777,CC1CCCC(C)C1=O,2.7222,85.55,-0.233,-0.0085,0.2245,0.206271,36.257,-388.346141,-388.336668,-388.335724,-388.380098,9
95778,CC1CCCC(O)C1=O,3.0751,78.39,-0.2552,-0.0236,0.2316,0.183265,34.426,-424.27485,-424.265957,-424.265013,-424.308153,9
95779,CC1CCCN(C)C1=O,3.5099,83.63,-0.2318,0.0311,0.2629,0.195703,34.97,-404.406996,-404.397663,-404.396719,-404.441121,9
95780,CC1CCNC(C)C1=O,3.0488,82.65,-0.2209,-0.0109,0.2101,0.194884,35.571,-404.383099,-404.373771,-404.372827,-404.416942,9
95781,CC1CCOC(C)C1=O,2.6137,79.01,-0.2287,-0.0192,0.2095,0.182026,34.822,-424.262427,-424.253159,-424.252215,-424.296367,9
95782,CC1COCC(C)C1=O,1.3636,78.59,-0.2409,-0.0162,0.2247,0.182448,34.675,-424.26292,-424.253652,-424.252708,-424.29681,9
95783,CC1COCC(O)C1=O,2.2203,71.54,-0.2611,-0.031,0.23,0.159369,32.872,-460.190086,-460.18141,-460.180466,-460.22327,9
95784,CC1NCCC(O)C1=O,3.4063,75.48,-0.2331,-0.0258,0.2073,0.171707,33.861,-440.310966,-440.302171,-440.301227,-440.344192,9
95785,CC1NCCN(C)C1=O,3.5789,80.72,-0.2264,0.0314,0.2578,0.184368,34.272,-420.445588,-420.436421,-420.435477,-420.479464,9
95786,CC1OCCC(O)C1=O,2.2785,71.97,-0.246,-0.0342,0.2118,0.15889,33.076,-460.189784,-460.18107,-460.180126,-460.223039,9
95787,CC1OCCN(C)C1=O,3.2518,76.9,-0.2332,0.0265,0.2597,0.171484,33.562,-440.325672,-440.316553,-440.315609,-440.359602,9
95788,CC1OCOC(C)C1=O,1.8516,71.79,-0.2339,-0.0313,0.2026,0.157958,33.242,-460.185262,-460.176219,-460.175275,-460.21937,9
95789,CN1CCCC(O)C1=O,4.1193,76.21,-0.2423,0.0182,0.2605,0.172657,33.177,-440.335491,-440.326705,-440.325761,-440.368928,9
95790,CN1CCCN(C1=O)C,3.7901,81.38,-0.2196,0.0591,0.2786,0.184278,34.11,-420.459723,-420.450275,-420.44933,-420.494121,9
95791,OC1CCCC(O)C1=O,1.9842,71.35,-0.2707,-0.0377,0.233,0.159791,33.028,-460.201322,-460.192826,-460.191882,-460.234176,9
95792,OC1CNCC(O)C1=O,1.7967,68.46,-0.2357,-0.0391,0.1966,0.148657,32.45,-476.238614,-476.230243,-476.229299,-476.271307,9
95793,OC1COCC(O)C1=O,0.5749,64.64,-0.2675,-0.0448,0.2227,0.136018,31.395,-496.115184,-496.106962,-496.106018,-496.147807,9
95794,CC1C(O)CCCC1O,3.066,80.64,-0.2448,0.054,0.2988,0.207257,36.635,-425.453184,-425.444042,-425.443098,-425.486141,9
95795,CC1C(O)COCC1O,2.4254,73.6,-0.2467,0.0657,0.3123,0.18344,34.817,-461.368329,-461.359407,-461.358463,-461.4013,9
95796,CC1CCCC(C)C1C,0.1119,95.17,-0.2825,0.076,0.3585,0.253546,39.832,-353.593575,-353.583588,-353.582643,-353.627394,9
95797,CC1CCCC(C)C1O,1.584,88.22,-0.2564,0.061,0.3174,0.229704,38.786,-389.524236,-389.514363,-389.513419,-389.558019,9
95798,CC1CCCC(O)C1C,1.4217,88.0,-0.2579,0.0729,0.3307,0.230112,38.623,-389.520595,-389.510849,-389.509905,-389.554207,9
95799,CC1CCCC(O)C1O,2.1573,81.16,-0.2544,0.0673,0.3217,0.206988,36.92,-425.45384,-425.444535,-425.44359,-425.487071,9
95800,CC1CCOC(C)C1C,1.1605,88.64,-0.2416,0.0792,0.3208,0.229469,38.312,-389.516773,-389.506991,-389.506047,-389.550524,9
95801,CC1CCOC(C)C1O,1.7074,81.63,-0.246,0.0764,0.3224,0.206335,36.71,-425.448006,-425.438663,-425.437719,-425.481315,9
95802,CC1COCC(C)C1C,1.3466,88.07,-0.2382,0.0739,0.3121,0.229669,38.302,-389.510647,-389.500861,-389.499917,-389.544376,9
95803,CC1COCC(C)C1O,2.071,81.37,-0.2361,0.0599,0.296,0.206102,37.079,-425.441691,-425.432108,-425.431164,-425.475281,9
95804,CC1COCC(O)C1C,0.3565,80.91,-0.2392,0.0668,0.3061,0.206238,37.099,-425.436034,-425.426491,-425.425546,-425.469555,9
95805,CC1COCC(O)C1O,1.4835,74.1,-0.2406,0.0572,0.2978,0.183085,35.421,-461.368925,-461.35982,-461.358875,-461.402054,9
95806,CC1OCCC(O)C1C,1.6744,81.55,-0.2475,0.0746,0.3221,0.206121,37.038,-425.443059,-425.433585,-425.432641,-425.476473,9
95807,CC1OCCC(O)C1O,2.8518,74.78,-0.2494,0.0652,0.3146,0.182794,35.401,-461.372428,-461.363361,-461.362416,-461.405514,9
95808,CC1OCOC(C)C1C,1.6728,81.6,-0.2541,0.0827,0.3368,0.205751,36.574,-425.445678,-425.436213,-425.435269,-425.479196,9
95809,CC1OCOC(C)C1O,1.7912,74.65,-0.2488,0.0826,0.3313,0.182284,35.207,-461.376526,-461.367367,-461.366423,-461.409759,9
95810,OC1CCCC(O)C1O,3.1904,73.64,-0.2532,0.0604,0.3136,0.183691,35.591,-461.380931,-461.371953,-461.371008,-461.413899,9
95811,OC1COCC(O)C1O,2.9155,66.62,-0.2414,0.0483,0.2896,0.159846,34.016,-497.294947,-497.286204,-497.28526,-497.32776,9
95812,CC1CCCC(C)C=C1,0.1859,94.47,-0.2349,0.0301,0.265,0.231026,37.247,-352.376162,-352.36673,-352.365786,-352.410007,9
95813,CC1CCCC(O)C=C1,1.3549,87.45,-0.2375,0.0166,0.2541,0.206707,36.403,-388.305252,-388.296035,-388.295091,-388.338793,9
95814,CC1CCOC(C)C=C1,1.1654,88.27,-0.2367,0.0258,0.2625,0.206598,35.964,-388.297121,-388.287856,-388.286911,-388.330943,9
95815,CC1COCC(C)C=C1,0.9741,87.86,-0.2354,0.024,0.2593,0.206849,35.669,-388.298211,-388.288981,-388.288037,-388.331863,9
95816,CC1COCC(O)C=C1,2.1562,80.4,-0.2474,0.0104,0.2578,0.183478,34.365,-424.223056,-424.214072,-424.213128,-424.256766,9
95817,CC1OCCC(O)C=C1,1.8659,80.7,-0.2415,0.0059,0.2474,0.182375,34.991,-424.224516,-424.215491,-424.214547,-424.2582,9
95818,CC1OCOC(C)C=C1,2.187,81.43,-0.2428,0.0178,0.2605,0.182664,34.395,-424.22521,-424.216237,-424.215292,-424.258759,9
95819,OC1CCCC(O)C=C1,1.8501,79.93,-0.2425,0.0098,0.2523,0.183147,35.208,-424.229298,-424.220368,-424.219424,-424.262521,9
95820,OC1COCC(O)C=C1,2.7797,71.81,-0.2532,-0.0083,0.2449,0.160924,32.253,-460.147594,-460.139421,-460.138477,-460.179859,9
95821,CC1CCC(C)COC1,1.2091,89.08,-0.2409,0.0811,0.322,0.23023,37.526,-389.504591,-389.494896,-389.493951,-389.538974,9
95822,CC1CCC(C)OCO1,1.8434,82.41,-0.2499,0.0819,0.3318,0.206304,35.899,-425.440207,-425.430866,-425.429922,-425.474106,9
95823,CC1CCC(O)CCO1,1.2413,82.03,-0.2441,0.0747,0.3188,0.206419,36.461,-425.433826,-425.424384,-425.42344,-425.467843,9
95824,CC1CCC(O)COC1,0.6109,81.69,-0.2411,0.0737,0.3148,0.206814,36.257,-425.429101,-425.419696,-425.418752,-425.463279,9
95825,CC1CCCC(C)CC1,0.0764,95.86,-0.2944,0.0813,0.3757,0.254258,38.99,-353.5862,-353.576351,-353.575407,-353.620322,9
95826,CC1CCCC(C)OC1,1.1373,89.43,-0.2396,0.0838,0.3234,0.230034,37.652,-389.511287,-389.501651,-389.500707,-389.545169,9
95827,CC1CCCC(O)CC1,1.4509,88.54,-0.2576,0.077,0.3346,0.230802,37.77,-389.511951,-389.502366,-389.501421,-389.545879,9
95828,CC1CCCC(O)CO1,0.7135,81.63,-0.2395,0.0758,0.3153,0.206586,36.443,-425.435298,-425.42597,-425.425026,-425.468932,9
95829,CC1CCOC(C)CC1,1.1334,89.33,-0.2412,0.0821,0.3233,0.229925,37.664,-389.509,-389.499306,-389.498362,-389.543168,9
95830,CC1CCOC(C)CO1,0.7507,82.45,-0.2365,0.0832,0.3197,0.205772,36.304,-425.432303,-425.422883,-425.421939,-425.466137,9
95831,CC1CCOC(C)OC1,2.0017,82.5,-0.2474,0.0825,0.3299,0.206072,36.056,-425.439327,-425.429938,-425.428994,-425.473139,9
95832,CC1COCC(C)OC1,0.7837,82.6,-0.2387,0.0831,0.3218,0.205996,36.186,-425.428513,-425.419033,-425.418089,-425.46256,9
95833,CC1COCC(O)CO1,1.0975,74.86,-0.2475,0.063,0.3105,0.182531,34.957,-461.349535,-461.340351,-461.339407,-461.383224,9
95834,CC1OCCC(O)CO1,0.8814,75.1,-0.2455,0.0715,0.317,0.182557,34.897,-461.366142,-461.35708,-461.356136,-461.399533,9
95835,OC1CCC(O)COC1,1.3601,74.46,-0.2438,0.0682,0.3121,0.183298,35.04,-461.353347,-461.344218,-461.343274,-461.387271,9
95836,OC1CCCC(O)CC1,2.6672,81.25,-0.2594,0.0712,0.3306,0.20726,36.569,-425.437241,-425.427904,-425.42696,-425.471045,9
95837,CC1CC(CCO1)C#C,0.8426,83.92,-0.2413,0.0512,0.2925,0.182634,34.999,-387.075477,-387.066506,-387.065562,-387.108768,9
95838,CC1CC(CCO1)C#N,3.1646,78.82,-0.2588,0.0327,0.2915,0.172359,32.924,-403.184186,-403.175564,-403.17462,-403.217338,9
95839,CC1CC(OCO1)C#C,1.7458,76.57,-0.2564,0.0326,0.289,0.158878,33.266,-422.997334,-422.988673,-422.987729,-423.030412,9
95840,CC1CC(OCO1)C#N,2.8921,71.6,-0.2784,0.0128,0.2912,0.148484,31.295,-439.103789,-439.095454,-439.094509,-439.136737,9
95841,CC1CCCC(C1)C#C,0.5279,90.62,-0.2564,0.0565,0.313,0.206669,36.485,-351.154864,-351.145654,-351.14471,-351.1883,9
95842,CC1CCCC(C1)C#N,3.869,85.39,-0.3035,0.0388,0.3424,0.196515,34.355,-367.264392,-367.255548,-367.254603,-367.297678,9
95843,CC1CCCC(N1)C#N,4.4536,82.1,-0.2365,0.0297,0.2662,0.184921,33.916,-383.300567,-383.291817,-383.290873,-383.333764,9
95844,CC1CCCC(O1)C#C,1.2324,83.9,-0.2516,0.0405,0.2921,0.182513,35.062,-387.074985,-387.066005,-387.065061,-387.108252,9
95845,CC1CCCC(O1)C#N,3.5796,78.79,-0.2723,0.0215,0.2939,0.172132,33.09,-403.182675,-403.174013,-403.173069,-403.215845,9
95846,CC1CCNC(C1)C#N,3.0631,82.27,-0.2462,0.0332,0.2794,0.185309,33.735,-383.302063,-383.29333,-383.292385,-383.335246,9
95847,CC1CCOC(C1)C#C,1.3606,83.68,-0.2538,0.0395,0.2932,0.182762,34.884,-387.070954,-387.062025,-387.06108,-387.10418,9
95848,CC1CCOC(C1)C#N,3.616,78.57,-0.2751,0.0202,0.2953,0.172368,32.932,-403.178501,-403.16988,-403.168936,-403.211628,9
95849,CC1CCOC(O1)C#C,1.9073,76.59,-0.2595,0.0364,0.2959,0.158756,33.344,-422.996341,-422.987689,-422.986745,-423.029336,9
95850,CC1CCOC(O1)C#N,3.5023,71.63,-0.2854,0.018,0.3034,0.148345,31.435,-439.10261,-439.094262,-439.093317,-439.135491,9
95851,CC1CNCC(N1)C#N,3.7424,78.88,-0.2136,0.0266,0.2402,0.173707,33.253,-399.337645,-399.329004,-399.32806,-399.370765,9
95852,CC1CNCC(O1)C#N,2.7371,75.54,-0.2295,0.0175,0.247,0.16088,32.447,-419.219222,-419.21066,-419.209715,-419.252335,9
95853,CC1COCC(C1)C#C,1.4917,83.95,-0.2435,0.0547,0.2982,0.182733,34.858,-387.070761,-387.06178,-387.060836,-387.104103,9
95854,CC1COCC(C1)C#N,4.4925,78.81,-0.264,0.0362,0.3002,0.172549,32.745,-403.179448,-403.170839,-403.169894,-403.212614,9
95855,CC1COCC(N1)C#N,4.8637,75.65,-0.235,0.0265,0.2615,0.160873,32.314,-419.214587,-419.206065,-419.205121,-419.247672,9
95856,CC1COCC(O1)C#C,0.3474,77.28,-0.24,0.0368,0.2768,0.158492,33.46,-422.988959,-422.980201,-422.979257,-423.022138,9
95857,CC1COCC(O1)C#N,3.77,72.26,-0.2595,0.0168,0.2763,0.148112,31.487,-439.09565,-439.087221,-439.086277,-439.128696,9
95858,CC1OCCC(O1)C#C,1.4624,76.83,-0.2556,0.0335,0.2891,0.158694,33.394,-423.000584,-422.991903,-422.990959,-423.033641,9
95859,CC1OCCC(O1)C#N,2.7159,71.86,-0.2773,0.014,0.2913,0.148257,31.442,-439.107203,-439.098837,-439.097893,-439.140148,9
95860,CN1CCCC(C1)C#N,4.2312,84.16,-0.2276,0.0404,0.268,0.184821,33.426,-383.297146,-383.288414,-383.287469,-383.33037,9
95861,CN1CCNC(C1)C#N,4.5187,80.9,-0.228,0.0269,0.2549,0.173271,32.865,-399.331335,-399.322708,-399.321764,-399.36447,9
95862,CN1CCOC(C1)C#C,1.5134,82.87,-0.22,0.0372,0.2572,0.170763,33.971,-403.102339,-403.093509,-403.092565,-403.135545,9
95863,CN1CCOC(C1)C#N,4.8436,77.51,-0.235,0.0158,0.2508,0.160478,31.967,-419.208374,-419.199887,-419.198943,-419.24141,9
95864,OC1CCCC(C1)C#C,1.3652,83.34,-0.2551,0.053,0.3082,0.183227,35.276,-387.079315,-387.070367,-387.069422,-387.112528,9
95865,OC1CCCC(C1)C#N,3.5923,78.18,-0.2714,0.035,0.3064,0.172939,33.202,-403.188493,-403.179881,-403.178937,-403.221601,9
95866,OC1CCNC(C1)C#N,2.8894,75.08,-0.2505,0.0293,0.2797,0.161716,32.576,-419.225797,-419.217295,-419.21635,-419.258812,9
95867,OC1CCOC(C1)C#C,1.7782,76.48,-0.257,0.0354,0.2924,0.159233,33.692,-422.994926,-422.986244,-422.9853,-423.027967,9
95868,OC1CCOC(C1)C#N,3.2119,71.43,-0.2755,0.0158,0.2914,0.148811,31.747,-439.102001,-439.093624,-439.09268,-439.134941,9
95869,OC1CNCC(C1)C#N,2.6581,74.81,-0.2305,0.0307,0.2612,0.161734,32.567,-419.225769,-419.217266,-419.216322,-419.258801,9
95870,OC1COCC(C1)C#C,0.3409,76.65,-0.2445,0.0495,0.294,0.159205,33.69,-422.993849,-422.985111,-422.984167,-423.026997,9
95871,OC1COCC(C1)C#N,3.5882,71.59,-0.2619,0.0309,0.2928,0.148955,31.611,-439.102147,-439.093763,-439.092819,-439.135142,9
95872,CC1CC(CCO1)C=O,2.1656,78.68,-0.245,-0.0257,0.2193,0.182535,33.74,-424.254037,-424.245121,-424.244176,-424.287733,9
95873,CC1CC(OCO1)C=O,2.841,71.67,-0.2464,-0.0315,0.2149,0.158807,32.075,-460.174668,-460.166086,-460.165142,-460.207978,9
95874,CC1CCCC(C1)C=O,2.3943,85.34,-0.2477,-0.0194,0.2283,0.206502,35.252,-388.333645,-388.324481,-388.323537,-388.367474,9
95875,CC1CCCC(O1)C=O,2.6191,78.91,-0.2359,-0.0244,0.2115,0.182476,33.847,-424.252924,-424.244034,-424.24309,-424.28641,9
95876,CC1CCCN(C1)C=O,3.9933,84.52,-0.2358,0.0341,0.2699,0.196339,34.028,-404.403684,-404.39481,-404.393866,-404.437286,9
95877,CC1CCOC(C1)C=O,2.747,78.73,-0.2368,-0.0246,0.2121,0.182469,33.789,-424.24885,-424.239947,-424.239003,-424.282407,9
95878,CC1CCOC(O1)C=O,1.95,71.43,-0.2424,-0.0375,0.2049,0.158438,32.364,-460.173545,-460.164849,-460.163904,-460.207064,9
95879,CC1CN(CCO1)C=O,3.0461,77.95,-0.2357,0.0279,0.2636,0.17213,32.599,-440.322746,-440.314079,-440.313135,-440.356254,9
95880,CC1COCC(C1)C=O,2.4977,78.47,-0.2493,-0.0223,0.227,0.182678,33.613,-424.250785,-424.241883,-424.240939,-424.284398,9
95881,CC1COCC(N1)C=O,3.6034,75.46,-0.223,-0.0258,0.1971,0.171108,33.163,-440.288384,-440.279554,-440.27861,-440.322027,9
95882,CC1COCC(O1)C=O,2.2004,72.17,-0.2365,-0.0279,0.2086,0.15848,32.246,-460.167811,-460.159176,-460.158232,-460.201084,9
95883,CC1OCCC(O1)C=O,2.5311,71.88,-0.2459,-0.0313,0.2147,0.158597,32.216,-460.178106,-460.169499,-460.168555,-460.2114,9
95884,CN1CCOC(C1)C=O,2.7349,76.82,-0.2238,-0.029,0.1948,0.170637,32.845,-440.283485,-440.274641,-440.273697,-440.317258,9
95885,OC1CCCC(C1)C=O,2.902,78.92,-0.2484,-0.0232,0.2252,0.183068,34.222,-424.256071,-424.246969,-424.246025,-424.290272,9
95886,OC1CCCN(C1)C=O,2.8995,77.22,-0.239,0.0291,0.2681,0.172806,32.833,-440.327253,-440.318642,-440.317698,-440.360639,9
95887,OC1CCOC(C1)C=O,3.9375,71.8,-0.2511,-0.0236,0.2275,0.158864,32.592,-460.17616,-460.167438,-460.166494,-460.209866,9
95888,OC1COCC(C1)C=O,1.8762,71.3,-0.2478,-0.0255,0.2223,0.15915,32.467,-460.173872,-460.165194,-460.164249,-460.207329,9
95889,CC1CCCC(C=O)=C1,3.5503,88.4,-0.2453,-0.0481,0.1972,0.183297,33.683,-387.137417,-387.128575,-387.127631,-387.170977,9
95890,CC1CCNC(C=O)=N1,2.9206,80.47,-0.2276,-0.0572,0.1704,0.160346,32.606,-419.245552,-419.236803,-419.235859,-419.279128,9
95891,CC1CCOC(C=O)=N1,3.9995,76.31,-0.2547,-0.0612,0.1935,0.147732,31.336,-439.114563,-439.106031,-439.105087,-439.148028,9
95892,CC1COCC(C=O)=C1,3.7459,81.42,-0.2495,-0.057,0.1925,0.159161,32.222,-423.051411,-423.04274,-423.041796,-423.084887,9
95893,CC1OCCC(C=O)=C1,2.7529,81.75,-0.251,-0.0557,0.1953,0.159009,32.246,-423.056157,-423.047521,-423.046577,-423.08962,9
95894,CN1CCCC(=C1)C=O,6.0415,90.3,-0.2002,-0.0167,0.1835,0.172302,32.784,-403.18776,-403.178874,-403.17793,-403.221552,9
95895,OC1CCCC(C=O)=C1,2.9742,80.64,-0.2496,-0.055,0.1946,0.159583,32.603,-423.058873,-423.05021,-423.049266,-423.092325,9
95896,OC1COCC(C=O)=C1,3.4749,73.83,-0.2523,-0.0629,0.1894,0.135412,31.188,-458.971656,-458.963131,-458.962186,-459.005065,9
95897,CC1(CCCC1O)C#C,1.3636,83.09,-0.2578,0.0546,0.3123,0.181434,37.019,-387.073453,-387.063716,-387.062772,-387.107935,9
95898,CC1(CCCC1O)C#N,3.8237,77.85,-0.2821,0.0372,0.3193,0.171188,34.95,-403.182731,-403.173359,-403.172415,-403.21677,9
95899,CC1(COCC1O)C#C,1.5795,76.47,-0.2452,0.0487,0.2939,0.157322,35.383,-422.990405,-422.980919,-422.979975,-423.024333,9
95900,CC1(COCC1O)C#N,3.9136,71.32,-0.2626,0.0302,0.2929,0.147119,33.293,-439.098148,-439.089003,-439.088059,-439.131975,9
95901,CC1(NCCC1N)C#N,3.5219,78.36,-0.2376,0.0349,0.2725,0.172651,35.025,-399.3422,-399.332882,-399.331938,-399.376038,9
95902,CC1(NCCC1O)C#N,3.2931,75.32,-0.2457,0.0344,0.2801,0.15976,34.294,-419.221282,-419.212058,-419.211114,-419.25559,9
95903,CC1(OCCC1O)C#C,2.6843,76.72,-0.2472,0.044,0.2912,0.157052,35.535,-422.99441,-422.984949,-422.984005,-423.028419,9
95904,CC1(OCCC1O)C#N,4.4534,71.6,-0.2706,0.0264,0.297,0.146768,33.525,-439.102164,-439.093055,-439.092111,-439.135875,9
95905,CC1CCCC1(C)C#C,0.7057,90.68,-0.2527,0.0607,0.3134,0.205255,38.19,-351.147251,-351.137425,-351.13648,-351.181213,9
95906,CC1CCCC1(C)C#N,4.1504,85.17,-0.3013,0.0428,0.344,0.195106,36.059,-367.256832,-367.24735,-367.246406,-367.290677,9
95907,CC1CCCC1(N)C#N,4.6047,81.84,-0.2566,0.0299,0.2865,0.183786,35.821,-383.299066,-383.289558,-383.288614,-383.333077,9
95908,CC1CCCC1(O)C#C,1.0858,83.94,-0.2576,0.0388,0.2964,0.181272,37.103,-387.075843,-387.066096,-387.065152,-387.110116,9
95909,CC1CCCC1(O)C#N,3.495,78.6,-0.2939,0.021,0.3149,0.17108,34.97,-403.183215,-403.173868,-403.172924,-403.217234,9
95910,CC1CCNC1(C)C#N,3.4557,82.59,-0.2383,0.0325,0.2708,0.183484,35.469,-383.296848,-383.287525,-383.286581,-383.331126,9
95911,CC1CCOC1(C)C#C,1.7847,84.11,-0.245,0.0432,0.2882,0.180768,36.715,-387.069398,-387.059803,-387.058859,-387.103637,9
95912,CC1CCOC1(C)C#N,4.6349,78.75,-0.271,0.0246,0.2956,0.170592,34.621,-403.177379,-403.168146,-403.167202,-403.211465,9
95913,CC1COCC1(C)C#C,1.266,83.7,-0.2461,0.0507,0.2968,0.181326,36.509,-387.066449,-387.056835,-387.055891,-387.100358,9
95914,CC1COCC1(C)C#N,3.8246,78.42,-0.2658,0.0349,0.3007,0.171144,34.306,-403.173132,-403.163907,-403.162963,-403.207476,9
95915,CC1COCC1(N)C#N,3.0074,75.16,-0.2556,0.0236,0.2792,0.160063,33.983,-419.217252,-419.208086,-419.207142,-419.25101,9
95916,CC1COCC1(O)C#C,1.6829,76.99,-0.2449,0.0303,0.2752,0.157212,35.47,-422.992967,-422.983411,-422.982467,-423.027148,9
95917,CC1COCC1(O)C#N,2.1195,71.84,-0.263,0.0116,0.2746,0.146854,33.418,-439.098842,-439.089622,-439.088678,-439.133026,9
95918,CC1OCCC1(C)C#C,0.846,83.96,-0.2463,0.0522,0.2985,0.181128,36.599,-387.071272,-387.061597,-387.060653,-387.105569,9
95919,CC1OCCC1(C)C#N,3.8007,78.52,-0.2593,0.0339,0.2933,0.170826,34.457,-403.177008,-403.167773,-403.166829,-403.211659,9
95920,CC1OCCC1(N)C#N,3.7863,75.27,-0.2548,0.0281,0.2829,0.159868,34.112,-419.221931,-419.212756,-419.211812,-419.255694,9
95921,CC1OCCC1(O)C#C,2.4429,77.33,-0.2425,0.0306,0.2731,0.157064,35.551,-422.996722,-422.98722,-422.986276,-423.030811,9
95922,CC1OCCC1(O)C#N,3.7602,71.4,-0.2644,0.008,0.2724,0.146852,33.484,-439.099306,-439.090147,-439.089203,-439.13337,9
95923,CC1OCOC1(C)C#C,1.1542,76.67,-0.2514,0.0348,0.2862,0.156982,34.949,-422.995774,-422.986425,-422.985481,-423.030083,9
95924,CC1OCOC1(C)C#N,3.2862,71.82,-0.2815,0.0143,0.2958,0.146658,32.961,-439.103314,-439.094349,-439.093405,-439.137071,9
95925,CN1CCCC1(C)C#N,3.4022,82.21,-0.2301,0.0386,0.2687,0.182978,35.291,-383.29413,-383.284573,-383.283629,-383.328647,9
95926,NC1(CCCC1O)C#N,3.9671,75.15,-0.2696,0.0245,0.294,0.161174,33.761,-419.229224,-419.22038,-419.219435,-419.262969,9
95927,NC1(COCC1O)C#N,2.0596,68.56,-0.2667,0.0161,0.2829,0.137122,32.072,-455.144945,-455.13637,-455.135425,-455.178271,9
95928,NC1CCCC1(N)C#N,4.7949,77.85,-0.2432,0.0291,0.2723,0.173137,35.206,-399.34399,-399.334633,-399.333689,-399.378119,9
95929,NC1COCC1(N)C#N,4.2511,71.57,-0.247,0.0222,0.2692,0.149426,33.316,-435.261681,-435.252791,-435.251847,-435.295103,9
95930,NC1COCC1(O)C#N,2.1367,68.88,-0.2494,0.0021,0.2515,0.136589,32.546,-455.141441,-455.132692,-455.131748,-455.175183,9
95931,OC1CCCC1(O)C#C,0.8484,76.82,-0.2495,0.0271,0.2766,0.158193,35.311,-423.001945,-422.992699,-422.991755,-423.036136,9
95932,OC1CCCC1(O)C#N,4.1412,71.56,-0.2712,0.011,0.2822,0.147625,33.57,-439.108354,-439.099346,-439.098401,-439.142531,9
95933,OC1CNCC1(O)C#N,2.6644,68.44,-0.2394,0.0023,0.2417,0.136407,32.901,-455.144465,-455.13561,-455.134666,-455.178098,9
95934,OC1COCC1(O)C#C,1.6076,70.1,-0.247,0.0154,0.2624,0.134341,33.565,-458.918259,-458.909329,-458.908385,-458.952148,9
95935,OC1COCC1(O)C#N,3.5695,64.89,-0.2752,0.0001,0.2753,0.123923,31.568,-475.023135,-475.014489,-475.013545,-475.056972,9
95936,CC1(CCCC1O)C=O,2.9954,78.03,-0.2451,-0.0182,0.2269,0.181782,35.546,-424.251946,-424.242494,-424.24155,-424.286599,9
95937,CC1(COCC1O)C=O,3.2975,71.38,-0.254,-0.0244,0.2297,0.157703,33.952,-460.167868,-460.158527,-460.157583,-460.202795,9
95938,CC1(OCCC1O)C=O,1.1136,71.2,-0.2393,-0.0304,0.2089,0.157322,34.229,-460.176917,-460.167608,-460.166664,-460.211202,9
95939,CC1CCCC1(C)C=O,2.6202,85.17,-0.2449,-0.0156,0.2293,0.205254,36.745,-388.325715,-388.316013,-388.315069,-388.360743,9
95940,CC1CCCC1(O)C=O,2.8852,77.92,-0.251,-0.0265,0.2245,0.181008,36.03,-424.254683,-424.244889,-424.243945,-424.289751,9
95941,CC1CCOC1(C)C=O,2.1061,78.34,-0.2383,-0.025,0.2132,0.180945,35.434,-424.250484,-424.240888,-424.239944,-424.2857,9
95942,CC1COCC1(C)C=O,3.5114,78.05,-0.2525,-0.0232,0.2293,0.181432,35.069,-424.243472,-424.233989,-424.233045,-424.278318,9
95943,CC1COCC1(O)C=O,1.679,71.15,-0.2575,-0.0363,0.2212,0.157823,33.85,-460.1735,-460.164295,-460.163351,-460.207587,9
95944,CC1OCCC1(C)C=O,1.686,78.42,-0.2503,-0.0287,0.2216,0.181256,35.245,-424.249197,-424.239602,-424.238658,-424.28411,9
95945,CC1OCCC1(O)C=O,1.8434,71.71,-0.2502,-0.0377,0.2125,0.157119,34.307,-460.175689,-460.166182,-460.165238,-460.210685,9
95946,CC1OCOC1(C)C=O,2.3243,70.97,-0.2446,-0.0304,0.2142,0.156876,33.914,-460.176411,-460.167038,-460.166094,-460.210741,9
95947,OC1CCCC1(O)C=O,2.9362,70.89,-0.2479,-0.0269,0.2211,0.158536,33.719,-460.182773,-460.173903,-460.172958,-460.216568,9
95948,OC1COCC1(O)C=O,1.7531,64.03,-0.2524,-0.0375,0.2149,0.13511,31.645,-496.101152,-496.092731,-496.091787,-496.134369,9
95949,CC1CCCC11CCC1,0.055,91.09,-0.2763,0.0724,0.3488,0.23082,35.973,-352.368173,-352.358977,-352.358033,-352.402298,9
95950,CC1CCCC11CCO1,1.46,84.72,-0.2343,0.0816,0.3159,0.207014,34.227,-388.296504,-388.28764,-388.286696,-388.331724,9
95951,CC1CCCC11COC1,2.0161,83.61,-0.241,0.0622,0.3032,0.207156,34.093,-388.287007,-388.278018,-388.277074,-388.321275,9
95952,CC1CCOC11CCC1,1.3731,84.62,-0.2339,0.0739,0.3078,0.206856,34.439,-388.296304,-388.287438,-388.286494,-388.329905,9
95953,CC1CCOC11COC1,2.6965,77.53,-0.2429,0.0705,0.3135,0.18312,32.645,-424.214456,-424.205844,-424.2049,-424.248016,9
95954,CC1COCC11CCC1,1.6941,84.34,-0.238,0.0757,0.3137,0.206785,34.317,-388.287989,-388.278938,-388.277994,-388.322562,9
95955,CC1COCC11CCO1,2.5806,77.44,-0.2333,0.0737,0.307,0.183279,32.528,-424.214096,-424.205514,-424.20457,-424.248045,9
95956,CC1COCC11COC1,1.7428,77.13,-0.2462,0.0627,0.309,0.183496,32.221,-424.205802,-424.197207,-424.196263,-424.240676,9
95957,CC1OCCC11CCC1,1.538,84.72,-0.2386,0.0787,0.3173,0.206973,34.298,-388.292546,-388.283745,-388.2828,-388.326184,9
95958,CC1OCCC11CCO1,2.0197,77.82,-0.2417,0.0782,0.3199,0.182991,32.701,-424.219451,-424.210801,-424.209857,-424.254257,9
95959,CC1OCCC11COC1,0.9088,77.41,-0.2483,0.0655,0.3138,0.183153,32.473,-424.210505,-424.201852,-424.200908,-424.244569,9
95960,CC1OCOC11CCC1,1.2118,77.67,-0.2459,0.0813,0.3272,0.182856,32.826,-424.223214,-424.214532,-424.213588,-424.257127,9
95961,CC1OCOC11COC1,1.411,70.36,-0.2518,0.0683,0.3201,0.158931,31.126,-460.139177,-460.130617,-460.129673,-460.17316,9
95962,OC1CCCC11CCC1,1.4992,84.14,-0.2544,0.0638,0.3182,0.207365,34.743,-388.295046,-388.286164,-388.28522,-388.328814,9
95963,OC1CCCC11CCO1,1.8591,77.29,-0.2317,0.0677,0.2995,0.183418,33.207,-424.221786,-424.212974,-424.212029,-424.256332,9
95964,OC1CCCC11COC1,2.8599,76.74,-0.2425,0.0536,0.2961,0.183512,32.933,-424.213203,-424.204423,-424.203479,-424.247555,9
95965,OC1CCOC11CCC1,2.5212,78.28,-0.2343,0.0658,0.3001,0.18329,33.191,-424.222053,-424.213548,-424.212604,-424.255138,9
95966,OC1CCOC11COC1,4.0471,70.83,-0.2392,0.0595,0.2988,0.159385,31.538,-460.137187,-460.128692,-460.127748,-460.170875,9
95967,OC1COCC11CCC1,1.6388,77.73,-0.2428,0.0696,0.3124,0.183297,33.071,-424.213559,-424.20486,-424.203915,-424.247139,9
95968,OC1COCC11CCO1,1.8173,70.5,-0.2327,0.0557,0.2884,0.159555,31.513,-460.137635,-460.129163,-460.128219,-460.171583,9
95969,OC1COCC11COC1,2.1583,70.37,-0.2474,0.06,0.3074,0.159487,31.246,-460.131516,-460.122928,-460.121984,-460.165689,9
95970,CC(=O)C1CCCC1O,3.281,78.09,-0.2484,-0.0207,0.2278,0.182818,34.574,-424.264896,-424.255652,-424.254708,-424.299693,9
95971,CC(=O)C1COCC1O,3.2254,71.07,-0.2499,-0.0299,0.22,0.15865,32.927,-460.181447,-460.172369,-460.171425,-460.216079,9
95972,CC(=O)C1OCCC1O,2.2058,71.0,-0.2405,-0.0328,0.2077,0.158524,33.12,-460.184096,-460.175009,-460.174065,-460.218898,9
95973,CC1CCCC1C(C)=O,2.591,84.94,-0.2384,-0.008,0.2304,0.205503,36.563,-388.335429,-388.325457,-388.324513,-388.371109,9
95974,CC1CCCC1C(N)=O,3.3751,81.38,-0.2408,0.0336,0.2745,0.195289,36.239,-404.407524,-404.397666,-404.396721,-404.442919,9
95975,CC1CCCN1C(C)=O,3.761,82.99,-0.2296,0.0366,0.2662,0.194786,35.482,-404.407137,-404.39759,-404.396646,-404.441494,9
95976,CC1CCCN1C(N)=O,3.8903,79.36,-0.2263,0.063,0.2893,0.184506,34.895,-420.469804,-420.460587,-420.459643,-420.503713,9
95977,CC1CC[NH2+]C1C([O-])=O,5.2246,74.16,-0.2394,0.0224,0.2618,0.173001,32.578,-440.334906,-440.326312,-440.325368,-440.368705,9
95978,CC1CCOC1C(C)=O,2.7658,78.06,-0.2282,-0.0164,0.2117,0.181532,35.013,-424.255493,-424.245844,-424.244899,-424.290435,9
95979,CC1CCOC1C(N)=O,3.1619,74.47,-0.2329,0.0301,0.263,0.17204,34.009,-440.333293,-440.324257,-440.323313,-440.36761,9
95980,CC1C[NH2+]CC1C([O-])=O,5.795,74.04,-0.2471,0.0278,0.2749,0.173492,32.14,-440.331594,-440.32314,-440.322196,-440.364919,9
95981,CC1COCC1C(C)=O,3.0714,77.98,-0.2412,-0.0186,0.2226,0.181884,34.81,-424.253849,-424.244235,-424.24329,-424.289684,9
95982,CC1COCC1C(N)=O,4.1105,74.5,-0.2406,0.0241,0.2647,0.171701,34.461,-440.32705,-440.317556,-440.316612,-440.362249,9
95983,CC1[NH2+]CCC1C([O-])=O,5.8335,74.45,-0.2473,0.0275,0.2748,0.173328,32.301,-440.334477,-440.325962,-440.325018,-440.367758,9
95984,CC1OCCC1C(C)=O,1.7527,78.1,-0.2454,-0.0164,0.2289,0.181549,35.005,-424.258115,-424.248391,-424.247447,-424.293471,9
95985,CC1OCCC1C(N)=O,2.9486,74.49,-0.2452,0.0246,0.2698,0.171406,34.633,-440.330539,-440.320969,-440.320025,-440.365577,9
95986,CC1OCOC1C(C)=O,3.1966,71.59,-0.2386,-0.0214,0.2171,0.157355,33.44,-460.180768,-460.171318,-460.170374,-460.215619,9
95987,CC1OCOC1C(N)=O,4.0553,67.97,-0.2411,0.0155,0.2566,0.147234,33.029,-476.252806,-476.243551,-476.242607,-476.287479,9
95988,C[NH+]1CCCC1C([O-])=O,5.1835,74.01,-0.24,0.0207,0.2607,0.172564,32.4,-440.326148,-440.317425,-440.316481,-440.360487,9
95989,NC(=O)C1CCCC1O,4.7354,75.19,-0.2475,0.018,0.2655,0.172518,33.946,-440.341051,-440.331906,-440.330962,-440.375964,9
95990,NC(=O)C1COCC1O,2.6374,67.63,-0.2437,0.0271,0.2708,0.149232,31.873,-476.254069,-476.245594,-476.244649,-476.288179,9
95991,NC(=O)C1OCCC1O,3.8744,67.23,-0.2457,0.0142,0.2599,0.148569,32.354,-476.262403,-476.25381,-476.252866,-476.296363,9
95992,[NH3+]C1CCCC1C([O-])=O,5.6833,74.18,-0.2508,0.0234,0.2741,0.173628,32.603,-440.336916,-440.328333,-440.327389,-440.371214,9
95993,[NH3+]C1CCOC1C([O-])=O,7.2132,67.82,-0.2505,0.0157,0.2662,0.149486,30.852,-476.253215,-476.244896,-476.243952,-476.286762,9
95994,[NH3+]C1COCC1C([O-])=O,5.5389,67.13,-0.2552,0.02,0.2752,0.149924,30.771,-476.253513,-476.245302,-476.244358,-476.287157,9
95995,OC1CC[NH2+]C1C([O-])=O,5.0011,66.86,-0.2534,0.01,0.2634,0.150162,30.514,-476.264115,-476.256163,-476.255219,-476.297002,9
95996,OC1C[NH2+]CC1C([O-])=O,6.0142,67.23,-0.2584,0.0153,0.2736,0.150244,30.484,-476.255551,-476.247642,-476.246698,-476.288143,9
95997,CC1CCCC1C1CC1,0.0869,91.64,-0.2652,0.0796,0.3448,0.230602,36.505,-352.363709,-352.354238,-352.353294,-352.39832,9
95998,CC1CCCC1C1CO1,1.665,84.29,-0.2628,0.0764,0.3392,0.207173,34.513,-388.286251,-388.277216,-388.276272,-388.320164,9
95999,CC1CCOC1C1CC1,1.516,85.53,-0.2368,0.0826,0.3194,0.20659,34.941,-388.287994,-388.278795,-388.27785,-388.322485,9
96000,CC1CCOC1C1CN1,2.482,81.17,-0.2359,0.0725,0.3085,0.195908,33.639,-404.329486,-404.320522,-404.319578,-404.363601,9
96001,CC1CCOC1C1CO1,1.3202,77.66,-0.2432,0.082,0.3253,0.183297,32.819,-424.211822,-424.203099,-424.202155,-424.245602,9
96002,CC1COCC1C1CC1,1.6115,84.75,-0.2369,0.081,0.3179,0.20676,34.788,-388.283527,-388.274315,-388.273371,-388.317883,9
96003,CC1COCC1C1CO1,2.099,77.26,-0.2462,0.0763,0.3225,0.183557,32.733,-424.204658,-424.195946,-424.195002,-424.238978,9
96004,CC1COCC1N1CC1,2.3375,81.99,-0.2371,0.0775,0.3146,0.194959,33.758,-404.319682,-404.310675,-404.30973,-404.354015,9
96005,CC1OCCC1C1CC1,1.5901,85.28,-0.2377,0.0835,0.3211,0.206667,34.908,-388.288257,-388.279089,-388.278145,-388.322721,9
96006,CC1OCCC1C1CO1,2.0169,77.25,-0.243,0.0801,0.3231,0.182988,33.024,-424.209406,-424.200442,-424.199498,-424.243937,9
96007,CC1OCCC1N1CC1,2.0975,82.48,-0.2368,0.0774,0.3141,0.194794,33.871,-404.322839,-404.313815,-404.312871,-404.357585,9
96008,CC1OCOC1C1CC1,1.4257,78.51,-0.2487,0.0867,0.3355,0.182873,33.167,-424.215714,-424.206827,-424.205883,-424.250027,9
96009,CC1OCOC1C1CN1,2.007,74.32,-0.242,0.0839,0.3259,0.172286,31.833,-440.257462,-440.248961,-440.248017,-440.291052,9
96010,CC1OCOC1C1CO1,1.9718,70.29,-0.2503,0.0803,0.3306,0.159422,31.152,-460.135697,-460.127244,-460.1263,-460.169681,9
96011,OC1CCCC1C1CC1,1.3436,85.25,-0.2604,0.0694,0.3298,0.207115,35.23,-388.291644,-388.28239,-388.281446,-388.326415,9
96012,OC1CCCC1C1CO1,2.3069,77.2,-0.2544,0.0783,0.3326,0.184019,32.959,-424.214458,-424.205921,-424.204977,-424.248284,9
96013,OC1CCCC1N1CC1,1.8941,81.9,-0.2357,0.0761,0.3117,0.195969,33.787,-404.328393,-404.319684,-404.31874,-404.362391,9
96014,OC1CCOC1C1CC1,2.5777,79.03,-0.2364,0.0655,0.302,0.183152,33.599,-424.21313,-424.204252,-424.203308,-424.247095,9
96015,OC1CCOC1C1CN1,2.085,74.03,-0.2479,0.0714,0.3192,0.172924,32.062,-440.255556,-440.247146,-440.246202,-440.28913,9
96016,OC1CCOC1C1CO1,1.513,70.46,-0.2523,0.0749,0.3272,0.159969,31.253,-460.137992,-460.129715,-460.128771,-460.172008,9
96017,OC1COCC1C1CC1,1.6841,78.4,-0.2404,0.0681,0.3085,0.183138,33.593,-424.209588,-424.200601,-424.199657,-424.243769,9
96018,OC1COCC1C1CN1,2.8903,74.86,-0.2408,0.06,0.3008,0.171985,32.605,-440.248831,-440.23998,-440.239036,-440.283016,9
96019,OC1COCC1C1CO1,2.207,70.0,-0.2516,0.0743,0.3259,0.160304,31.242,-460.131662,-460.123401,-460.122456,-460.165059,9
96020,OC1COCC1N1CC1,2.5097,74.75,-0.2431,0.069,0.3121,0.172245,31.998,-440.245588,-440.237161,-440.236217,-440.279416,9
96021,CC1CCCC1CC#C,0.8412,90.67,-0.2565,0.0578,0.3142,0.205855,37.016,-351.14436,-351.134626,-351.133682,-351.179146,9
96022,CC1CCCC1CC#N,4.2369,85.43,-0.3086,0.0385,0.3471,0.195678,34.877,-367.25373,-367.244371,-367.243427,-367.288365,9
96023,CC1CCCN1CC#N,3.3343,82.47,-0.2344,0.0282,0.2626,0.183773,34.098,-383.292343,-383.282955,-383.282011,-383.327674,9
96024,CC1CCOC1CC#C,2.0172,84.23,-0.2465,0.0572,0.3037,0.181874,35.345,-387.066765,-387.05723,-387.056286,-387.101704,9
96025,CC1CCOC1CC#N,5.7443,79.24,-0.2593,0.0393,0.2986,0.171738,33.263,-403.175697,-403.166623,-403.165679,-403.210153,9
96026,CC1COCC1CC#C,1.8345,83.85,-0.2443,0.055,0.2992,0.182097,35.228,-387.063811,-387.054341,-387.053396,-387.098499,9
96027,CC1COCC1CC#N,4.5702,78.68,-0.2583,0.0352,0.2935,0.171978,33.067,-403.172337,-403.163286,-403.162342,-403.206737,9
96028,CC1OCCC1CC#C,0.8642,83.89,-0.2431,0.0531,0.2962,0.181804,35.42,-387.067939,-387.05846,-387.057516,-387.102754,9
96029,CC1OCCC1CC#N,2.6659,78.9,-0.255,0.0329,0.2879,0.171629,33.284,-403.176374,-403.167274,-403.16633,-403.211072,9
96030,CC1OCOC1CC#C,1.6207,77.34,-0.2496,0.0573,0.307,0.157919,33.763,-422.994168,-422.984946,-422.984002,-423.028675,9
96031,CC1OCOC1CC#N,4.7786,72.3,-0.2707,0.0365,0.3072,0.147737,31.632,-439.102661,-439.093832,-439.092888,-439.136932,9
96032,OC1CCCC1CC#C,2.0788,83.75,-0.2532,0.0603,0.3135,0.182093,35.827,-387.072596,-387.062946,-387.062002,-387.108279,9
96033,OC1CCCC1CC#N,5.2869,78.69,-0.2788,0.0425,0.3213,0.171959,33.667,-403.182385,-403.173135,-403.17219,-403.217702,9
96034,OC1CCOC1CC#C,3.2728,77.42,-0.2478,0.061,0.3088,0.158034,34.225,-422.991808,-422.982433,-422.981489,-423.027138,9
96035,OC1CCOC1CC#N,6.7327,72.43,-0.2596,0.0422,0.3018,0.147885,32.081,-439.102083,-439.093198,-439.092254,-439.136519,9
96036,OC1COCC1CC#C,2.1153,76.86,-0.2453,0.0558,0.3011,0.15812,34.171,-422.989949,-422.980566,-422.979622,-423.0248,9
96037,OC1COCC1CC#N,5.2353,71.86,-0.2579,0.0357,0.2936,0.147877,32.061,-439.098574,-439.089554,-439.08861,-439.133378,9
96038,CC1CCCC1CC=O,2.8311,85.66,-0.2467,-0.0177,0.229,0.205656,35.809,-388.322156,-388.312312,-388.311368,-388.358148,9
96039,CC1CCCC1NC=O,3.648,83.09,-0.2449,0.0324,0.2773,0.195626,34.946,-404.397899,-404.388479,-404.387535,-404.433241,9
96040,CC1CCCC1OC=O,4.0298,79.75,-0.2743,0.0121,0.2864,0.18252,33.946,-424.273654,-424.264235,-424.263291,-424.309374,9
96041,CC1CCOC1CC=O,4.0481,79.33,-0.2393,-0.0155,0.2238,0.181722,34.29,-424.245882,-424.23634,-424.235396,-424.28145,9
96042,CC1CCOC1OC=N,2.7972,77.33,-0.2607,0.0257,0.2864,0.171241,33.209,-440.301045,-440.29178,-440.290836,-440.335932,9
96043,CC1CCOC1OC=O,4.1973,72.63,-0.27,0.008,0.278,0.158924,32.264,-460.203704,-460.194608,-460.193664,-460.238519,9
96044,CC1COCC1CC=O,3.837,78.95,-0.2472,-0.0231,0.224,0.181861,34.052,-424.240679,-424.231127,-424.230183,-424.276394,9
96045,CC1COCC1NC=O,2.3078,75.83,-0.2459,0.0287,0.2746,0.171802,33.144,-440.317542,-440.308357,-440.307413,-440.352545,9
96046,CC1COCC1OC=N,3.3827,77.62,-0.2515,0.0204,0.2719,0.17071,33.32,-440.286448,-440.27702,-440.276076,-440.32277,9
96047,CC1COCC1OC=O,3.3692,72.74,-0.2596,0.0036,0.2632,0.1585,32.327,-460.190183,-460.180983,-460.180039,-460.225856,9
96048,CC1OCCC1CC=O,1.4944,79.15,-0.2486,-0.0247,0.2238,0.181616,34.227,-424.245439,-424.23592,-424.234976,-424.281063,9
96049,CC1OCCC1NC=O,2.6937,76.56,-0.2453,0.0303,0.2757,0.171642,33.295,-440.322182,-440.312953,-440.312009,-440.35741,9
96050,CC1OCCC1OC=N,3.8094,77.86,-0.2458,0.019,0.2648,0.170577,33.375,-440.290516,-440.281165,-440.280221,-440.32601,9
96051,CC1OCCC1OC=O,3.7945,73.14,-0.2526,0.004,0.2566,0.158425,32.332,-460.19414,-460.18499,-460.184046,-460.229502,9
96052,CC1OCOC1CC=O,1.9397,72.35,-0.253,-0.0262,0.2268,0.157687,32.629,-460.172369,-460.163047,-460.162103,-460.208058,9
96053,OC1CCCC1CC=O,4.1336,78.94,-0.2438,-0.0147,0.229,0.181993,34.563,-424.2498,-424.24019,-424.239246,-424.285715,9
96054,OC1CCCC1NC=O,3.6041,75.99,-0.2448,0.0358,0.2806,0.172146,33.527,-440.326068,-440.316935,-440.315991,-440.361308,9
96055,OC1CCCC1OC=N,2.6146,77.04,-0.2517,0.0233,0.275,0.171781,33.377,-440.296116,-440.28708,-440.286136,-440.33091,9
96056,OC1CCCC1OC=O,3.7888,72.32,-0.2701,0.0065,0.2765,0.159427,32.455,-460.199237,-460.190294,-460.18935,-460.234302,9
96057,OC1CCOC1CC=O,5.1285,72.68,-0.2389,-0.0117,0.2272,0.158059,33.025,-460.171766,-460.162461,-460.161516,-460.207129,9
96058,OC1CCOC1OC=N,1.034,68.28,-0.2486,0.0063,0.2549,0.149102,30.686,-476.22527,-476.217176,-476.216232,-476.258046,9
96059,OC1CCOC1OC=O,3.2257,65.43,-0.2736,-0.0022,0.2714,0.135579,30.837,-496.12788,-496.119184,-496.11824,-496.162409,9
96060,OC1COCC1CC=O,4.0217,72.19,-0.25,-0.0226,0.2274,0.157833,33.004,-460.166782,-460.157369,-460.156425,-460.20248,9
96061,OC1COCC1NC=O,2.7819,68.89,-0.2485,0.0274,0.2759,0.14889,31.249,-476.244337,-476.235797,-476.234853,-476.278752,9
96062,OC1COCC1OC=N,2.4014,69.97,-0.2566,0.0138,0.2704,0.147746,31.701,-476.21147,-476.202661,-476.201717,-476.246199,9
96063,OC1COCC1OC=O,2.5036,65.42,-0.265,-0.0041,0.2608,0.135412,30.783,-496.114043,-496.105354,-496.104409,-496.148926,9
96064,CC12CC1C(O)CCC2,1.3787,85.02,-0.2493,0.0718,0.3211,0.207373,35.572,-388.299568,-388.290791,-388.289847,-388.332315,9
96065,CC12CC1C(O)CCO2,1.7608,78.04,-0.222,0.0679,0.2899,0.182956,34.317,-424.21685,-424.208252,-424.207308,-424.249524,9
96066,CC12CC1C(O)COC2,2.0352,77.87,-0.241,0.0778,0.3189,0.183416,34.091,-424.219228,-424.210558,-424.209614,-424.252071,9
96067,CC12CCCC(O)C1N2,3.0887,81.65,-0.2321,0.0653,0.2974,0.195852,34.929,-404.344048,-404.335271,-404.334327,-404.376907,9
96068,CC12CCCC(O)C1O2,2.0962,77.61,-0.2561,0.0809,0.337,0.183142,34.242,-424.23496,-424.226288,-424.225344,-424.267797,9
96069,CC12COCC(O)C1N2,1.0071,74.5,-0.2453,0.0673,0.3125,0.171782,33.391,-440.259671,-440.251053,-440.250109,-440.292542,9
96070,CC12COCC(O)C1O2,1.775,71.12,-0.249,0.0611,0.3102,0.158815,32.892,-460.145774,-460.137206,-460.136262,-460.178543,9
96071,CC1CCCC2(C)CC12,0.2147,92.31,-0.252,0.0809,0.3329,0.230585,37.033,-352.375003,-352.365821,-352.364877,-352.408183,9
96072,CC1CCCC2(C)OC12,1.7024,85.23,-0.253,0.0828,0.3358,0.20641,35.594,-388.309862,-388.300844,-388.2999,-388.342987,9
96073,CC1CCCC2(O)CC12,1.2313,84.97,-0.2444,0.0818,0.3261,0.206872,35.944,-388.299552,-388.290634,-388.28969,-388.332497,9
96074,CC1CCOC2(C)CC12,1.2965,85.66,-0.2348,0.0811,0.316,0.206269,35.708,-388.295757,-388.286787,-388.285843,-388.328758,9
96075,CC1COCC2(C)CC12,1.188,85.26,-0.2426,0.0795,0.3221,0.206694,35.436,-388.291682,-388.282722,-388.281778,-388.324732,9
96076,CC1COCC2(C)CN12,1.1757,82.11,-0.2165,0.0795,0.296,0.194691,34.72,-404.328108,-404.319278,-404.318334,-404.361032,9
96077,CC1COCC2(C)NC12,1.9842,82.04,-0.2373,0.0712,0.3085,0.195484,34.594,-404.338597,-404.329797,-404.328853,-404.371506,9
96078,CC1COCC2(C)OC12,1.1507,78.24,-0.2479,0.0835,0.3315,0.182488,34.026,-424.225167,-424.216378,-424.215434,-424.258137,9
96079,CC1COCC2(O)CC12,1.8845,77.88,-0.2403,0.0778,0.3181,0.18295,34.348,-424.214647,-424.205963,-424.205019,-424.247435,9
96080,CC1OCCC2(C)CC12,1.2088,85.75,-0.2425,0.0847,0.3272,0.206619,35.436,-388.298114,-388.289209,-388.288265,-388.331078,9
96081,CC1OCCC2(C)NC12,2.5483,82.51,-0.2359,0.0723,0.3082,0.195233,34.598,-404.341882,-404.333136,-404.332192,-404.374728,9
96082,CC1OCCC2(C)OC12,2.3145,78.68,-0.2518,0.0855,0.3373,0.182256,34.019,-424.228538,-424.219803,-424.218859,-424.261447,9
96083,CC1OCCC2(O)CC12,1.0365,78.43,-0.2408,0.082,0.3228,0.18283,34.374,-424.222259,-424.213601,-424.212657,-424.255049,9
96084,CC1OCOC2(C)CC12,1.8235,78.63,-0.2449,0.0834,0.3283,0.182514,33.951,-424.224829,-424.216188,-424.215244,-424.257578,9
96085,CN1CCOC2(C)CC12,1.2843,83.47,-0.2013,0.0848,0.2861,0.194005,35.068,-404.323445,-404.31444,-404.313496,-404.356735,9
96086,OC1CCCC2(O)CC12,1.9132,77.91,-0.2482,0.0723,0.3205,0.183359,34.723,-424.22359,-424.214921,-424.213977,-424.256357,9
96087,OC1COCC2(O)CC12,1.668,70.45,-0.2439,0.0681,0.3121,0.159551,33.038,-460.141852,-460.133433,-460.132489,-460.174506,9
96088,CC1CC2(CC2)CCO1,1.0701,86.06,-0.2373,0.0858,0.3231,0.207084,34.816,-388.298783,-388.290125,-388.289181,-388.331584,9
96089,CC1CC2(CC2)OCO1,1.72,78.85,-0.2492,0.0885,0.3377,0.183127,33.262,-424.224186,-424.21582,-424.214876,-424.256762,9
96090,CC1CC2(CO2)CCO1,1.5941,78.57,-0.2544,0.078,0.3324,0.18311,33.18,-424.224006,-424.21558,-424.214636,-424.256764,9
96091,CC1CCCC2(CC2)C1,0.1555,92.67,-0.2579,0.0823,0.3402,0.231103,36.312,-352.377932,-352.369031,-352.368087,-352.410886,9
96092,CC1CCCC2(CC2)O1,1.15,86.04,-0.2373,0.0859,0.3232,0.206638,35.114,-388.301451,-388.292745,-388.291801,-388.334262,9
96093,CC1CCCC2(CO2)C1,2.0119,85.13,-0.2548,0.0763,0.3311,0.207178,34.668,-388.303719,-388.295057,-388.294112,-388.336613,9
96094,CC1CCOC2(CC2)C1,1.2511,85.97,-0.2384,0.0858,0.3242,0.206987,34.889,-388.297333,-388.288703,-388.287759,-388.330054,9
96095,CC1COCC2(CC2)C1,1.2758,85.87,-0.2419,0.0824,0.3243,0.207234,34.718,-388.294239,-388.285553,-388.284609,-388.327102,9
96096,CC1COCC2(CC2)O1,0.3547,79.25,-0.2336,0.0905,0.3241,0.18277,33.512,-424.215858,-424.207368,-424.206424,-424.248568,9
96097,CC1COCC2(CN2)C1,0.4697,82.28,-0.2384,0.077,0.3155,0.196071,33.788,-404.335198,-404.326663,-404.325719,-404.367996,9
96098,CC1COCC2(CO2)C1,1.7111,78.33,-0.2457,0.0766,0.3224,0.18326,33.115,-424.218072,-424.209609,-424.208665,-424.25089,9
96099,CC1OCCC2(CC2)O1,1.4899,78.97,-0.2484,0.0893,0.3377,0.182879,33.421,-424.22743,-424.21903,-424.218085,-424.260015,9
96100,OC1CCCC2(CC2)C1,1.4659,85.38,-0.2571,0.0776,0.3347,0.207669,35.094,-388.302742,-388.294108,-388.293164,-388.335469,9
96101,OC1CCCC2(CO2)C1,3.0625,77.93,-0.2591,0.0722,0.3314,0.183661,33.468,-424.227958,-424.21955,-424.218605,-424.260653,9
96102,OC1CCOC2(CC2)C1,1.8113,78.72,-0.2421,0.0779,0.32,0.183442,33.713,-424.221628,-424.213238,-424.212294,-424.254171,9
96103,OC1COCC2(CC2)C1,0.3765,78.56,-0.2417,0.0703,0.312,0.183834,33.482,-424.217571,-424.209168,-424.208224,-424.250182,9
96104,OC1COCC2(CN2)C1,1.5589,75.03,-0.2409,0.064,0.3049,0.172597,32.575,-440.258051,-440.249793,-440.248849,-440.290608,9
96105,OC1COCC2(CO2)C1,2.0968,71.15,-0.2488,0.0622,0.311,0.159792,31.89,-460.140836,-460.132653,-460.131709,-460.173405,9
96106,CC12CC1CCCC2O,1.4478,84.97,-0.2577,0.0738,0.3315,0.20722,35.806,-388.300037,-388.291108,-388.290164,-388.332933,9
96107,CC12CC1COCC2O,0.335,77.89,-0.2421,0.068,0.3101,0.183349,34.19,-424.215544,-424.206855,-424.205911,-424.248302,9
96108,CC12CC1OCCC2O,1.9348,78.24,-0.2386,0.0721,0.3107,0.182883,34.41,-424.216479,-424.207757,-424.206813,-424.249261,9
96109,CC12CN1CCCC2O,2.202,81.89,-0.2166,0.0685,0.2851,0.19509,35.115,-404.334256,-404.325382,-404.324438,-404.367189,9
96110,CC12NC1CCCC2O,2.012,81.13,-0.2415,0.0715,0.313,0.196287,34.732,-404.349974,-404.341315,-404.340371,-404.382691,9
96111,CC12NC1COCC2O,2.5871,74.09,-0.2417,0.0651,0.3069,0.172417,33.053,-440.265001,-440.256618,-440.255673,-440.297533,9
96112,CC12OC1CCCC2O,1.8423,77.41,-0.2573,0.0825,0.3397,0.183212,34.231,-424.235572,-424.226892,-424.225948,-424.268406,9
96113,CC12OC1COCC2O,1.7881,70.91,-0.2488,0.0603,0.3091,0.15884,32.89,-460.146535,-460.137947,-460.137003,-460.179323,9
96114,CC1CCCC2CC12C,0.1951,91.79,-0.2524,0.0817,0.3341,0.230838,36.96,-352.374058,-352.364933,-352.363989,-352.407086,9
96115,CC1CCCC2CC12O,1.2052,84.6,-0.2471,0.0747,0.3217,0.206947,35.96,-388.300203,-388.291288,-388.290344,-388.33306,9
96116,CC1CCCC2OC12C,1.6995,84.74,-0.2535,0.0823,0.3358,0.20658,35.55,-388.30831,-388.299317,-388.298373,-388.34142,9
96117,CC1CCOC2CC12C,1.446,84.99,-0.2357,0.0835,0.3193,0.206343,35.657,-388.291724,-388.282756,-388.281812,-388.324719,9
96118,CC1CCOC2CC12O,2.0415,77.9,-0.2375,0.0697,0.3072,0.182567,34.602,-424.216733,-424.208007,-424.207062,-424.249497,9
96119,CC1COCC2CC12C,1.2478,84.71,-0.2428,0.0794,0.3222,0.206906,35.353,-388.291186,-388.282289,-388.281345,-388.324095,9
96120,CC1COCC2CC12O,2.0658,77.57,-0.2468,0.0666,0.3134,0.182947,34.379,-424.216311,-424.207608,-424.206664,-424.249067,9
96121,CC1COCC2NC12C,2.0544,81.52,-0.237,0.0696,0.3066,0.195608,34.549,-404.338027,-404.329277,-404.328333,-404.370836,9
96122,CC1COCC2OC12C,1.2797,77.74,-0.248,0.0815,0.3296,0.182586,33.983,-424.224147,-424.215389,-424.214444,-424.257092,9
96123,CC1OCCC2CC12C,1.1979,85.24,-0.2419,0.0837,0.3256,0.206787,35.43,-388.297566,-388.288676,-388.287732,-388.330442,9
96124,CC1OCCC2CC12O,0.5497,78.01,-0.2374,0.0724,0.3098,0.182973,34.4,-424.221965,-424.213309,-424.212365,-424.254645,9
96125,CC1OCCC2NC12C,2.5182,82.05,-0.236,0.0716,0.3076,0.195295,34.646,-404.34129,-404.332523,-404.331579,-404.374122,9
96126,CC1OCCC2OC12C,2.294,78.21,-0.2506,0.0829,0.3335,0.182329,34.065,-424.22753,-424.218766,-424.217821,-424.260478,9
96127,CC1OCCN2CC12C,0.4949,82.05,-0.2173,0.0855,0.3028,0.1947,34.697,-404.332251,-404.323428,-404.322484,-404.36517,9
96128,CC1OCOC2CC12C,1.8865,77.92,-0.2456,0.0846,0.3302,0.182671,33.892,-424.220843,-424.212211,-424.211267,-424.253546,9
96129,CC1OCOC2CC12O,1.8196,70.84,-0.2458,0.0656,0.3114,0.158868,32.86,-460.144164,-460.135771,-460.134827,-460.176648,9
96130,OC1CCCC2CC12O,1.9354,77.69,-0.2423,0.0692,0.3115,0.183667,34.554,-424.226747,-424.218179,-424.217235,-424.259294,9
96131,OC1CCOC2CC12O,2.4678,71.06,-0.2392,0.0661,0.3053,0.159188,33.239,-460.141969,-460.133563,-460.132619,-460.174465,9
96132,OC1COCC2CC12O,1.3325,70.67,-0.2457,0.0619,0.3076,0.159694,32.97,-460.141185,-460.132835,-460.131891,-460.17363,9
96133,CC1CCCC2CC1C2,0.0797,91.33,-0.2773,0.0789,0.3562,0.232663,34.68,-352.368355,-352.360063,-352.359119,-352.400489,9
96134,CC1CCCC2CC1O2,1.5562,84.28,-0.2372,0.0802,0.3174,0.208749,33.143,-388.298694,-388.290621,-388.289676,-388.33077,9
96135,CC1CCOC2CC1C2,1.3283,84.51,-0.2364,0.08,0.3164,0.208426,33.352,-388.286866,-388.278802,-388.277858,-388.318835,9
96136,CC1CCOC2CN1C2,0.7446,81.34,-0.2057,0.0796,0.2853,0.196483,32.626,-404.317139,-404.309213,-404.308269,-404.348963,9
96137,CC1COCC2CC1C2,1.162,84.59,-0.2453,0.0801,0.3254,0.208583,33.143,-388.288162,-388.280097,-388.279153,-388.320152,9
96138,CC1COCC2CC1O2,0.8404,77.51,-0.2383,0.0829,0.3212,0.184828,31.521,-424.217347,-424.209532,-424.208588,-424.249257,9
96139,CC1OCCC2CC1C2,1.0724,84.92,-0.2451,0.0799,0.325,0.208563,33.145,-388.292064,-388.284045,-388.283101,-388.323985,9
96140,CC1OCCC2CC1O2,2.2126,77.92,-0.2407,0.0787,0.3193,0.184467,31.647,-424.216453,-424.20863,-424.207685,-424.248358,9
96141,CC1OCOC2CC1C2,1.9281,77.65,-0.2484,0.08,0.3284,0.184676,31.608,-424.21728,-424.209559,-424.208615,-424.248985,9
96142,OC1CCCC2CC1C2,1.4186,84.22,-0.257,0.0762,0.3332,0.209216,33.427,-388.293932,-388.285909,-388.284965,-388.325846,9
96143,OC1CCCC2CC1O2,1.964,76.75,-0.2406,0.0772,0.3179,0.185392,31.866,-424.22453,-424.216753,-424.215809,-424.256377,9
96144,OC1CCOC2CC1C2,1.4129,77.49,-0.2396,0.0763,0.3159,0.184932,32.113,-424.211783,-424.20398,-424.203035,-424.243548,9
96145,OC1COCC2CC1C2,0.238,77.48,-0.2439,0.0691,0.313,0.185062,31.947,-424.21201,-424.204185,-424.203241,-424.243821,9
96146,OC1COCC2CC1O2,1.5766,70.0,-0.2468,0.0702,0.317,0.161495,30.164,-460.141792,-460.134304,-460.13336,-460.173472,9
96147,CC1CC2CC2CCO1,1.1096,85.83,-0.234,0.0849,0.3189,0.207608,34.45,-388.290729,-388.282178,-388.281233,-388.323411,9
96148,CC1CC2CC2OCO1,1.9437,78.69,-0.2403,0.0841,0.3244,0.183811,32.707,-424.217061,-424.208844,-424.207899,-424.249493,9
96149,CC1CC2CN2CCO1,0.9443,82.83,-0.2218,0.0893,0.3111,0.195721,33.518,-404.326132,-404.31775,-404.316806,-404.358638,9
96150,CC1CC2OC2CCO1,1.7703,78.27,-0.2416,0.0832,0.3248,0.183317,32.957,-424.215964,-424.207583,-424.206639,-424.248676,9
96151,CC1CCCC2CC2C1,0.1852,92.37,-0.2557,0.0846,0.3403,0.231907,35.785,-352.369234,-352.360495,-352.359551,-352.401996,9
96152,CC1CCCC2CC2O1,1.1671,85.89,-0.2322,0.0837,0.3159,0.207455,34.467,-388.2928,-388.284268,-388.283324,-388.325424,9
96153,CC1CCCC2OC2C1,2.0411,84.66,-0.254,0.0799,0.3338,0.207703,34.283,-388.2953,-388.286752,-388.285808,-388.328034,9
96154,CC1CCOC2CC2C1,1.2638,85.75,-0.2346,0.0839,0.3185,0.207567,34.351,-388.288693,-388.280179,-388.279235,-388.321322,9
96155,CC1CCOC2CC2O1,1.7957,79.36,-0.2349,0.0807,0.3155,0.183068,33.011,-424.20866,-424.200379,-424.199435,-424.241085,9
96156,CC1CN2CC2CCO1,0.872,82.82,-0.2214,0.0907,0.312,0.195817,33.48,-404.325692,-404.317325,-404.316381,-404.358177,9
96157,CC1COCC2CC2C1,1.2028,85.34,-0.2416,0.0841,0.3257,0.207969,34.222,-388.286818,-388.278314,-388.277369,-388.319453,9
96158,CC1COCC2CC2O1,0.4772,78.83,-0.2329,0.0854,0.3183,0.18364,32.835,-424.209425,-424.201169,-424.200224,-424.241858,9
96159,CC1COCC2CN2C1,1.4805,82.37,-0.2256,0.0846,0.3102,0.196095,33.288,-404.321089,-404.312746,-404.311802,-404.353572,9
96160,CC1COCC2NC2C1,1.3689,81.8,-0.2438,0.0733,0.317,0.196673,33.385,-404.328649,-404.320284,-404.31934,-404.361222,9
96161,CC1COCC2OC2C1,1.5622,77.69,-0.2479,0.077,0.3249,0.183822,32.689,-424.210496,-424.202199,-424.201255,-424.243082,9
96162,CC1OCCC2CC2O1,1.757,78.92,-0.237,0.0847,0.3217,0.183544,32.853,-424.220457,-424.21221,-424.211266,-424.252886,9
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96274,CC1CCCOC(=N)C1,3.2133,82.94,-0.2509,0.0324,0.2834,0.196646,34.061,-404.372885,-404.364096,-404.363152,-404.406747,9
96275,CC1CCCOC(=N)O1,3.7899,76.14,-0.2528,0.0405,0.2934,0.172278,32.69,-440.305645,-440.297092,-440.296148,-440.33899,9
96276,CC1CCCOC(=O)C1,4.4508,78.76,-0.2561,0.0178,0.2739,0.183971,33.411,-424.279537,-424.270857,-424.269913,-424.312859,9
96277,CC1CCCOC(=O)N1,4.7538,75.95,-0.2454,0.0406,0.2859,0.173005,32.748,-440.340299,-440.331729,-440.330784,-440.37358,9
96278,CC1CCCOC(=O)O1,4.9978,71.39,-0.2679,0.0277,0.2956,0.160003,31.755,-460.210429,-460.20195,-460.201006,-460.244198,9
96279,CC1CCNCC(=O)O1,4.2604,75.49,-0.2266,0.0148,0.2414,0.172118,33.288,-440.313676,-440.30489,-440.303945,-440.347344,9
96280,CC1CCOCC(=N)O1,3.6231,77.36,-0.2544,0.0224,0.2768,0.171889,32.979,-440.29189,-440.283209,-440.282265,-440.325351,9
96281,CC1CCOCC(=O)C1,2.4875,79.0,-0.2331,-0.0169,0.2162,0.183033,33.788,-424.2544,-424.245557,-424.244613,-424.288073,9
96282,CC1CCOCC(=O)N1,4.3517,75.58,-0.2331,0.0217,0.2548,0.1727,32.992,-440.31802,-440.309396,-440.308452,-440.351322,9
96283,CC1CCOCC(=O)O1,4.2617,72.22,-0.2521,0.0132,0.2652,0.159401,32.192,-460.193737,-460.185119,-460.184175,-460.227344,9
96284,CC1COCCC(=N)O1,2.2646,77.06,-0.2562,0.0207,0.2769,0.171702,33.097,-440.290618,-440.281842,-440.280897,-440.324242,9
96285,CC1COCCC(=O)C1,2.0123,78.88,-0.2395,-0.0156,0.2239,0.182922,33.867,-424.253103,-424.244137,-424.243192,-424.287521,9
96286,CC1COCCC(=O)N1,2.9788,75.61,-0.237,0.0276,0.2646,0.172631,33.052,-440.323266,-440.31459,-440.313646,-440.356649,9
96287,CC1COCCC(=O)O1,4.3657,71.92,-0.259,0.0129,0.2718,0.159853,31.927,-460.1896,-460.181048,-460.180104,-460.223273,9
96288,CC1COCOC(=N)C1,2.1614,76.58,-0.2579,0.0103,0.2682,0.172005,32.827,-440.295837,-440.287156,-440.286212,-440.329146,9
96289,CC1COCOC(=N)O1,2.4416,69.16,-0.2646,0.0306,0.2952,0.148439,31.034,-476.225299,-476.217008,-476.216064,-476.258585,9
96290,CC1COCOC(=O)C1,4.3851,71.67,-0.2618,0.0092,0.271,0.160238,31.691,-460.202864,-460.194471,-460.193526,-460.23601,9
96291,CC1COCOC(=O)N1,4.2818,68.03,-0.2535,0.0344,0.2879,0.149576,30.839,-476.263507,-476.255348,-476.254404,-476.296325,9
96292,CC1COCOC(=O)O1,4.3208,64.8,-0.28,0.0246,0.3047,0.136174,30.141,-496.130578,-496.122389,-496.121445,-496.163861,9
96293,CC1OCCCC(=N)O1,2.4131,76.65,-0.2552,0.0252,0.2804,0.172009,32.881,-440.302612,-440.293921,-440.292977,-440.336383,9
96294,CC1OCCCC(=O)O1,3.5123,71.95,-0.2592,0.013,0.2721,0.159622,32.084,-460.20314,-460.194514,-460.19357,-460.236943,9
96295,CC1OCCNC(=O)O1,4.1238,69.2,-0.252,0.0348,0.2868,0.148898,31.277,-476.270155,-476.261847,-476.260903,-476.303204,9
96296,CC1OCCOC(=N)O1,3.6709,69.7,-0.2584,0.0375,0.2959,0.148221,31.032,-476.231522,-476.223302,-476.222358,-476.264522,9
96297,CC1OCCOC(=O)O1,4.961,65.02,-0.2728,0.0251,0.2979,0.135964,30.098,-496.136266,-496.128121,-496.127177,-496.169678,9
96298,CN1CCCCC(=O)C1,3.0453,82.93,-0.2151,-0.0183,0.1968,0.195441,34.353,-404.359435,-404.350294,-404.34935,-404.393562,9
96299,CN1CCCOC(=O)C1,4.1224,75.03,-0.2149,0.0104,0.2253,0.172262,32.57,-440.307794,-440.299207,-440.298262,-440.341043,9
96300,CN1CCNCC(=O)C1,2.9121,80.35,-0.2148,-0.0162,0.1986,0.184066,33.821,-420.404382,-420.395481,-420.394537,-420.43813,9
96301,CN1CCOCC(=O)C1,2.786,76.24,-0.2201,-0.0185,0.2016,0.171354,32.777,-440.282131,-440.27338,-440.272436,-440.316078,9
96302,OC1CCCCC(=O)C1,2.3457,78.35,-0.2374,-0.0151,0.2223,0.183421,34.179,-424.260187,-424.251286,-424.250342,-424.294218,9
96303,OC1CCCNC(=O)C1,2.815,75.46,-0.2383,0.0304,0.2687,0.173131,33.442,-440.331426,-440.322774,-440.32183,-440.364714,9
96304,OC1CCCOC(=N)C1,3.4387,76.24,-0.2521,0.0293,0.2814,0.172939,32.918,-440.296595,-440.288019,-440.287075,-440.330339,9
96305,OC1CCCOC(=O)C1,3.1067,71.63,-0.259,0.0116,0.2706,0.160534,32.15,-460.204044,-460.195664,-460.19472,-460.237086,9
96306,OC1CCNCC(=O)C1,2.0132,75.46,-0.2286,-0.0169,0.2117,0.172285,33.478,-440.299515,-440.290825,-440.289881,-440.333016,9
96307,OC1CCOCC(=O)C1,1.1742,71.81,-0.2368,-0.0242,0.2125,0.159486,32.58,-460.178474,-460.169897,-460.168953,-460.21193,9
96308,OC1COCCC(=O)C1,2.7157,71.76,-0.2409,-0.0173,0.2237,0.159382,32.644,-460.176937,-460.168249,-460.167305,-460.210962,9
96309,OC1COCOC(=N)C1,2.5253,69.23,-0.2599,0.0056,0.2655,0.148481,31.616,-476.218516,-476.210105,-476.209161,-476.251583,9
96310,OC1COCOC(=O)C1,4.2492,64.6,-0.2636,0.0058,0.2693,0.136661,30.516,-496.125232,-496.117086,-496.116142,-496.158168,9
96311,CC1=CC(O)CCCC1,1.607,88.02,-0.2277,0.023,0.2506,0.206618,36.509,-388.310254,-388.300939,-388.299995,-388.34389,9
96312,CC1=CC(O)CCOC1,1.929,81.2,-0.2349,0.0113,0.2461,0.182635,34.917,-424.224851,-424.215763,-424.214819,-424.258486,9
96313,CC1=CC(O)COCC1,2.3697,81.03,-0.2361,0.0117,0.2477,0.183274,34.512,-424.228023,-424.219002,-424.218058,-424.261872,9
96314,CC1CCCCC(C)=C1,0.3465,95.63,-0.2225,0.0298,0.2522,0.230215,37.683,-352.38569,-352.376118,-352.375174,-352.41953,9
96315,CC1CCCOC(C)=N1,1.7029,84.94,-0.2356,0.0188,0.2544,0.194386,35.446,-404.375111,-404.365795,-404.364851,-404.409042,9
96316,CC1CCOCC(C)=C1,1.1149,88.81,-0.2302,0.0172,0.2474,0.206185,36.112,-388.301164,-388.291808,-388.290863,-388.335067,9
96317,CC1COCCC(C)=C1,1.1084,88.62,-0.2262,0.025,0.2512,0.206558,35.931,-388.303334,-388.294006,-388.293062,-388.337129,9
96318,CC1COCOC(C)=N1,0.9709,77.81,-0.2396,0.0146,0.2542,0.170816,33.67,-440.300812,-440.29178,-440.290836,-440.334638,9
96319,CC1COCOC(N)=N1,1.198,74.35,-0.2255,0.0402,0.2658,0.160614,33.173,-456.360097,-456.351425,-456.350481,-456.393277,9
96320,CC1OCCCC(C)=C1,1.3963,88.87,-0.2291,0.0184,0.2475,0.206053,36.216,-388.30605,-388.296725,-388.295781,-388.339767,9
96321,CC1OCOCC(C)=C1,2.0864,82.4,-0.2399,0.0152,0.2551,0.18221,34.498,-424.22892,-424.219736,-424.218792,-424.263322,9
96322,CC1CC(C)OCCO1,0.8013,82.47,-0.2369,0.0834,0.3202,0.205881,36.188,-425.431829,-425.422488,-425.421544,-425.465505,9
96323,CC1CC(O)CCCO1,1.177,81.73,-0.2426,0.0776,0.3203,0.206609,36.386,-425.435706,-425.426398,-425.425454,-425.469284,9
96324,CC1CC(O)COCO1,2.6891,74.44,-0.2566,0.0741,0.3307,0.183374,34.207,-461.364256,-461.355378,-461.354433,-461.397823,9
96325,CC1CCCCC(C)C1,0.131,95.66,-0.2937,0.0803,0.374,0.254199,39.071,-353.586119,-353.576207,-353.575262,-353.620307,9
96326,CC1CCCCC(C)O1,1.0597,89.33,-0.2399,0.0818,0.3217,0.229715,37.858,-389.513048,-389.503264,-389.50232,-389.54737,9
96327,CC1CCCCC(O)C1,1.4753,88.41,-0.2583,0.0757,0.334,0.23076,37.828,-389.511676,-389.502051,-389.501107,-389.545607,9
96328,CC1CCCOC(C)C1,1.1368,89.31,-0.2397,0.0814,0.3211,0.229898,37.698,-389.511233,-389.501558,-389.500614,-389.545188,9
96329,CC1CCCOC(C)O1,1.6536,82.49,-0.2474,0.0827,0.3301,0.205998,36.11,-425.443253,-425.43382,-425.432876,-425.477207,9
96330,CC1CCOCC(C)C1,1.0916,89.07,-0.2404,0.0816,0.3219,0.230139,37.537,-389.506891,-389.497242,-389.496298,-389.540829,9
96331,CC1CCOCC(C)O1,0.5582,82.68,-0.2375,0.0865,0.324,0.205711,36.322,-425.432615,-425.423101,-425.422157,-425.466598,9
96332,CC1CCOCC(O)C1,0.5277,81.78,-0.2409,0.074,0.3149,0.206668,36.321,-425.431102,-425.421719,-425.420775,-425.464841,9
96333,CC1COCCC(O)C1,1.072,81.63,-0.2416,0.074,0.3155,0.206405,36.441,-425.428726,-425.419185,-425.41824,-425.463037,9
96334,CC1COCOC(C)C1,0.9815,82.46,-0.2446,0.0874,0.332,0.206262,35.99,-425.439898,-425.430562,-425.429618,-425.473492,9
96335,OC1CCCCC(O)C1,2.8388,81.11,-0.2564,0.0696,0.326,0.207203,36.662,-425.436271,-425.426863,-425.425919,-425.470088,9
96336,OC1CCOCC(O)C1,1.8411,74.53,-0.2419,0.0708,0.3127,0.183109,35.166,-461.355131,-461.345976,-461.345032,-461.388694,9
96337,CC1(C)CCCCC1O,1.4251,87.88,-0.2581,0.0735,0.3316,0.229705,39.005,-389.522227,-389.51252,-389.511575,-389.555565,9
96338,CC1(C)CCOCC1O,1.7731,80.51,-0.2462,0.0715,0.3177,0.206362,36.902,-425.440082,-425.430894,-425.42995,-425.472972,9
96339,CC1(C)COCCC1O,1.8331,81.12,-0.2472,0.0729,0.3201,0.205778,37.388,-425.440982,-425.43149,-425.430546,-425.474229,9
96340,CC1(C)OCCCC1O,1.7693,80.65,-0.244,0.0736,0.3175,0.206191,37.167,-425.444546,-425.435269,-425.434325,-425.477585,9
96341,CC1(C)OCOCC1O,1.9702,73.54,-0.249,0.0751,0.3241,0.182333,35.473,-461.369323,-461.360318,-461.359374,-461.402163,9
96342,CC1(O)CCCCC1O,1.9066,80.55,-0.2564,0.0607,0.3171,0.205768,38.063,-425.452413,-425.442845,-425.441901,-425.485644,9
96343,CC1(O)CCOCC1O,2.1952,73.67,-0.2461,0.0648,0.3109,0.182471,35.917,-461.372167,-461.363118,-461.362173,-461.404978,9
96344,CC1(O)COCCC1O,2.2979,73.71,-0.2443,0.0631,0.3073,0.182645,35.808,-461.371932,-461.362902,-461.361958,-461.404741,9
96345,CC1CCCCC1(C)C,0.0853,94.8,-0.2824,0.0763,0.3587,0.253459,40.048,-353.593457,-353.5836,-353.582656,-353.626927,9
96346,CC1CCCCC1(C)O,1.3345,87.86,-0.2555,0.072,0.3275,0.229711,38.996,-389.524875,-389.515233,-389.514289,-389.558135,9
96347,CC1CCCOC1(C)C,1.1653,88.18,-0.2392,0.0785,0.3176,0.229046,38.855,-389.517427,-389.507689,-389.506745,-389.550898,9
96348,CC1CCOCC1(C)C,1.2889,87.96,-0.2417,0.0774,0.3191,0.229506,38.472,-389.513154,-389.503488,-389.502544,-389.546565,9
96349,CC1CCOCC1(C)O,0.5154,81.01,-0.2383,0.0707,0.309,0.2058,37.394,-425.443028,-425.433589,-425.432645,-425.476218,9
96350,CC1COCCC1(C)C,1.3155,87.78,-0.2403,0.0749,0.3152,0.229423,38.561,-389.511285,-389.501608,-389.500664,-389.5447,9
96351,CC1COCCC1(C)O,1.8948,80.97,-0.2462,0.07,0.3162,0.205841,37.4,-425.441855,-425.432447,-425.431503,-425.474993,9
96352,CC1COCOC1(C)C,1.9068,80.69,-0.254,0.0749,0.3288,0.205371,37.12,-425.441201,-425.431737,-425.430793,-425.474508,9
96353,CC1OCCCC1(C)C,1.1078,88.24,-0.2405,0.0782,0.3187,0.229143,38.677,-389.517389,-389.507666,-389.506722,-389.550849,9
96354,CC1OCCCC1(C)O,1.8905,81.33,-0.2435,0.0726,0.3161,0.205391,37.643,-425.44709,-425.437555,-425.436611,-425.480398,9
96355,CC1OCCOC1(C)C,0.1595,81.63,-0.2299,0.0836,0.3136,0.204857,37.405,-425.439439,-425.429889,-425.428945,-425.47281,9
96356,CC1OCOCC1(C)C,1.7095,80.89,-0.2531,0.077,0.3301,0.205546,36.885,-425.442618,-425.433175,-425.432231,-425.475914,9
96357,CC1OCOCC1(C)O,1.2749,74.0,-0.2477,0.067,0.3146,0.181846,35.826,-461.370819,-461.361589,-461.360645,-461.403922,9
96358,CC1CCCCC11CC1,0.2119,91.94,-0.2576,0.0851,0.3427,0.231513,36.161,-352.374106,-352.365321,-352.364377,-352.406871,9
96359,CC1CCCCC11CO1,1.6844,84.43,-0.2546,0.0777,0.3323,0.207445,34.619,-388.300888,-388.292248,-388.291304,-388.333624,9
96360,CC1CCCOC11CC1,1.1993,84.88,-0.2388,0.0806,0.3194,0.207172,34.856,-388.294839,-388.28621,-388.285266,-388.327443,9
96361,CC1CCOCC11CC1,1.361,85.2,-0.2429,0.0852,0.3281,0.207566,34.566,-388.291163,-388.282596,-388.281652,-388.323848,9
96362,CC1CCOCC11CN1,2.4614,81.52,-0.2373,0.0709,0.3082,0.196354,33.661,-404.332888,-404.324461,-404.323517,-404.365527,9
96363,CC1CCOCC11CO1,1.6318,77.83,-0.2453,0.0774,0.3227,0.183602,32.938,-424.216888,-424.208563,-424.207619,-424.249423,9
96364,CC1COCCC11CC1,1.1745,84.82,-0.2385,0.083,0.3216,0.207548,34.566,-388.292496,-388.283907,-388.282963,-388.325115,9
96365,CC1COCCC11CO1,1.5239,77.67,-0.2465,0.0832,0.3296,0.183445,33.02,-424.218647,-424.210227,-424.209283,-424.251318,9
96366,CC1COCOC11CC1,1.6717,77.69,-0.251,0.0824,0.3334,0.183501,33.046,-424.218765,-424.210438,-424.209494,-424.251189,9
96367,CC1OCCCC11CC1,1.0906,85.49,-0.2415,0.0866,0.3281,0.207416,34.674,-388.29494,-388.286377,-388.285433,-388.327594,9
96368,CC1OCCCC11CN1,0.6064,81.84,-0.2359,0.0757,0.3116,0.196015,33.877,-404.336393,-404.327877,-404.326933,-404.369199,9
96369,CC1OCCCC11CO1,1.445,78.13,-0.2437,0.0778,0.3215,0.183381,33.088,-424.220863,-424.212518,-424.211574,-424.253416,9
96370,CC1OCCOC11CC1,0.0985,78.77,-0.2336,0.0893,0.3228,0.183039,33.382,-424.213367,-424.205015,-424.20407,-424.245827,9
96371,CC1OCOCC11CC1,1.7574,78.21,-0.2569,0.0856,0.3425,0.183719,32.902,-424.217741,-424.209459,-424.208515,-424.250239,9
96372,CC1OCOCC11CN1,1.7236,74.53,-0.2443,0.0674,0.3117,0.172462,32.04,-440.258261,-440.250086,-440.249142,-440.29075,9
96373,CC1OCOCC11CO1,0.3147,70.86,-0.2522,0.0771,0.3293,0.159735,31.307,-460.141329,-460.133275,-460.132331,-460.173694,9
96374,OC1CCCCC11CC1,1.5553,85.22,-0.2489,0.0763,0.3252,0.20786,35.022,-388.302753,-388.294149,-388.293205,-388.335343,9
96375,OC1CCCCC11CN1,1.0188,81.07,-0.2403,0.0617,0.302,0.196522,34.231,-404.342582,-404.334006,-404.333062,-404.37529,9
96376,OC1CCCCC11CO1,1.7962,77.4,-0.2503,0.0594,0.3096,0.183724,33.557,-424.2259,-424.217384,-424.21644,-424.258641,9
96377,OC1CCCOC11CC1,1.7846,77.76,-0.2451,0.0814,0.3265,0.183908,33.441,-424.222216,-424.213934,-424.21299,-424.254547,9
96378,OC1CCOCC11CC1,1.8763,78.54,-0.2466,0.0731,0.3197,0.183961,33.4,-424.21877,-424.210403,-424.209458,-424.251237,9
96379,OC1CCOCC11CN1,1.3131,74.45,-0.2407,0.055,0.2957,0.172392,32.666,-440.256795,-440.248427,-440.247483,-440.289438,9
96380,OC1CCOCC11CO1,1.676,70.8,-0.2483,0.0522,0.3005,0.159609,31.973,-460.139219,-460.130939,-460.129995,-460.171839,9
96381,OC1COCCC11CC1,1.7875,77.74,-0.2447,0.0797,0.3244,0.184331,33.077,-424.219614,-424.211404,-424.21046,-424.251953,9
96382,OC1COCCC11CN1,0.4947,74.26,-0.2442,0.0725,0.3167,0.173092,32.157,-440.261273,-440.253209,-440.252265,-440.293545,9
96383,OC1COCCC11CO1,1.097,70.56,-0.2504,0.0774,0.3278,0.160284,31.476,-460.144503,-460.136513,-460.135569,-460.176784,9
96384,OC1COCOC11CC1,1.9442,70.63,-0.2482,0.0838,0.332,0.160096,31.719,-460.14517,-460.137129,-460.136185,-460.177409,9
96385,CC1CCCCC1C#C,0.5643,90.37,-0.2569,0.0542,0.3112,0.20671,36.499,-351.154616,-351.145425,-351.144481,-351.187884,9
96386,CC1CCCCC1C#N,3.8832,85.12,-0.3025,0.037,0.3395,0.196536,34.372,-367.264312,-367.255471,-367.254527,-367.297474,9
96387,CC1CCCNC1C#N,4.5074,81.65,-0.2358,0.0275,0.2633,0.184949,33.962,-383.298441,-383.289651,-383.288707,-383.33157,9
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96410,NC1COCOC1C#N,2.9773,67.36,-0.2519,0.0096,0.2615,0.137969,30.781,-455.142888,-455.134705,-455.133761,-455.175543,9
96411,OC1CCCCC1C#C,1.5473,83.01,-0.2528,0.0458,0.2986,0.183581,35.026,-387.081917,-387.073104,-387.07216,-387.114872,9
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96413,OC1CCCNC1C#N,4.9588,74.7,-0.2382,0.0244,0.2627,0.161463,32.708,-419.221138,-419.212619,-419.211675,-419.254042,9
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96415,OC1CCCOC1C#N,3.9291,71.29,-0.2698,0.0162,0.2861,0.148874,31.739,-439.100442,-439.09207,-439.091125,-439.13326,9
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96417,OC1CCOCC1C#C,0.307,76.48,-0.2543,0.0428,0.2971,0.15956,33.379,-422.997622,-422.989063,-422.988118,-423.030459,9
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96421,OC1COCOC1C#C,1.5265,69.01,-0.2525,0.0287,0.2812,0.135486,32.052,-458.9134,-458.904936,-458.903992,-458.946226,9
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96428,CC1COCCN1C=O,3.0598,77.07,-0.2347,0.0278,0.2625,0.172718,32.346,-440.315235,-440.306748,-440.305804,-440.348487,9
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96439,OC1COCOC1C=O,3.0588,64.18,-0.2553,-0.0327,0.2226,0.135543,30.543,-496.098434,-496.09014,-496.089196,-496.13162,9
96440,CC1CCCCC2CC12,0.1679,91.39,-0.2533,0.0784,0.3316,0.232338,35.63,-352.363267,-352.35466,-352.353716,-352.3957,9
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96448,CC1COCCC2CN12,0.8236,82.04,-0.2158,0.089,0.3048,0.196156,33.314,-404.318747,-404.310484,-404.30954,-404.350972,9
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96470,OC1COCCC2OC12,3.2999,70.37,-0.2525,0.0713,0.3238,0.160791,30.867,-460.133975,-460.126204,-460.12526,-460.165997,9
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96473,CC1=CCCCCC1O,1.1133,87.64,-0.2256,0.0247,0.2504,0.206766,36.474,-388.308725,-388.299434,-388.29849,-388.342302,9
96474,CC1=CCCOCC1O,1.9796,80.96,-0.2349,0.0143,0.2492,0.183287,34.516,-424.22821,-424.219173,-424.218229,-424.262109,9
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96476,CC1CCCCC=C1C,0.2591,94.8,-0.2206,0.0303,0.2509,0.230586,37.539,-352.381454,-352.372037,-352.371092,-352.414968,9
96477,CC1CCOCC=C1C,1.5492,87.7,-0.2292,0.0158,0.245,0.206519,35.949,-388.297138,-388.287949,-388.287004,-388.330707,9
96478,CC1COCCC=C1C,1.0753,88.09,-0.2256,0.025,0.2505,0.206582,35.956,-388.303153,-388.293835,-388.292891,-388.336807,9
96479,CC1OCCCC=C1C,1.0039,88.28,-0.2266,0.0179,0.2445,0.206317,36.123,-388.302179,-388.292956,-388.292012,-388.335734,9
96480,CC1OCOCC=C1C,2.1284,82.24,-0.2364,0.0211,0.2575,0.182472,34.36,-424.225824,-424.21677,-424.215826,-424.259684,9
96481,CC1CC=CCCCO1,0.8485,88.1,-0.232,0.0204,0.2524,0.207044,35.36,-388.299889,-388.290932,-388.289988,-388.333048,9
96482,CC1CC=CCOCO1,2.1213,80.54,-0.2463,0.0033,0.2496,0.183578,33.58,-424.221905,-424.213278,-424.212334,-424.254805,9
96483,CC1CCCCC=CC1,0.2728,94.33,-0.2336,0.0251,0.2586,0.231463,36.676,-352.374742,-352.365629,-352.364685,-352.407929,9
96484,CC1CCCCN=CO1,2.3613,83.29,-0.2491,0.0109,0.26,0.195659,34.262,-404.360225,-404.351426,-404.350482,-404.393292,9
96485,CC1CCCOC=NC1,2.2272,83.16,-0.2482,0.0095,0.2577,0.195881,34.09,-404.355849,-404.347071,-404.346127,-404.388931,9
96486,CC1CCOCC=CC1,1.5336,87.06,-0.2413,0.0087,0.25,0.207463,35.171,-388.289534,-388.280644,-388.2797,-388.322595,9
96487,CC1CN=COCCO1,1.4337,76.97,-0.2374,0.0209,0.2582,0.171847,32.736,-440.276646,-440.267963,-440.267019,-440.31027,9
96488,CC1COCCC=CC1,1.0197,87.89,-0.2348,0.0231,0.2579,0.207256,35.173,-388.294338,-388.285449,-388.284505,-388.327387,9
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96492,OC1CCCCC=CC1,1.1456,87.01,-0.2368,0.0193,0.2561,0.20802,35.441,-388.300862,-388.292015,-388.291071,-388.333816,9
96493,OC1CCCOC=NC1,1.5352,75.88,-0.25,0.0038,0.2538,0.172382,32.858,-440.2812,-440.272696,-440.271752,-440.31404,9
96494,OC1CCOCC=CC1,2.2171,79.82,-0.2455,0.003,0.2485,0.184002,33.931,-424.215006,-424.206386,-424.205442,-424.247829,9
96495,OC1COCCC=CC1,0.8784,80.45,-0.2399,0.0197,0.2596,0.183896,33.884,-424.219152,-424.210564,-424.20962,-424.251917,9
96496,OC1COCOC=NC1,0.5763,69.04,-0.254,-0.0001,0.2539,0.148563,31.232,-476.206052,-476.197805,-476.196861,-476.238713,9
96497,CC1CCCCCC1=O,2.7254,85.12,-0.2334,-0.0108,0.2226,0.207497,35.293,-388.333319,-388.324085,-388.32314,-388.367271,9
96498,CC1CCCCNC1=O,3.7238,82.09,-0.2316,0.0337,0.2653,0.197045,34.545,-404.401863,-404.392942,-404.391998,-404.435294,9
96499,CC1CCCCOC1=N,3.2191,83.64,-0.2499,0.0349,0.2848,0.196345,34.272,-404.377346,-404.368563,-404.367619,-404.410667,9
96500,CC1CCCCOC1=O,2.7719,78.08,-0.2632,-0.0023,0.2609,0.183773,33.553,-424.270065,-424.261277,-424.260333,-424.303521,9
96501,CC1CCCOCC1=O,3.0608,78.64,-0.2321,-0.0247,0.2074,0.183203,33.891,-424.244519,-424.235385,-424.234441,-424.278842,9
96502,CC1CCOCCC1=O,1.9782,78.59,-0.2366,-0.0111,0.2254,0.183284,33.766,-424.252324,-424.243416,-424.242472,-424.28593,9
96503,CC1CCOCOC1=N,2.7105,76.48,-0.2601,0.0266,0.2867,0.172627,32.496,-440.301583,-440.29312,-440.292175,-440.334737,9
96504,CC1CCOCOC1=O,4.1649,71.49,-0.264,0.0094,0.2734,0.160302,31.658,-460.202819,-460.194465,-460.193521,-460.235817,9
96505,CC1COCCCC1=O,3.1114,78.72,-0.2386,-0.014,0.2246,0.183396,33.777,-424.252016,-424.243069,-424.242125,-424.285596,9
96506,CC1COCCNC1=O,2.8783,75.5,-0.2355,0.0269,0.2625,0.172882,32.965,-440.320922,-440.312219,-440.311275,-440.354238,9
96507,CC1COCCOC1=N,2.13,76.79,-0.2552,0.027,0.2822,0.172269,32.745,-440.29414,-440.285588,-440.284644,-440.327347,9
96508,CC1COCCOC1=O,2.7632,71.59,-0.2566,-0.0074,0.2493,0.159646,32.001,-460.185635,-460.177039,-460.176095,-460.219287,9
96509,CC1COCOCC1=O,3.3037,71.63,-0.244,-0.0306,0.2134,0.159488,32.153,-460.16931,-460.160531,-460.159586,-460.203096,9
96510,CC1NCCCOC1=O,4.6741,75.65,-0.2305,0.0166,0.2471,0.172619,32.82,-440.316445,-440.307934,-440.30699,-440.349392,9
96511,CC1NCCNCC1=O,3.1148,79.16,-0.2111,-0.012,0.1991,0.184817,34.155,-420.410433,-420.401583,-420.400639,-420.44414,9
96512,CC1NCCOCC1=O,2.2548,75.41,-0.2189,-0.0191,0.1998,0.171997,33.298,-440.28984,-440.281106,-440.280161,-440.323346,9
96513,CC1OCCCCC1=O,1.9583,78.45,-0.2339,-0.0197,0.2142,0.183105,33.907,-424.256275,-424.247397,-424.246453,-424.289872,9
96514,CC1OCCCNC1=O,4.1397,75.5,-0.2308,0.0234,0.2543,0.172784,33.143,-440.318867,-440.310193,-440.309249,-440.352129,9
96515,CC1OCCCOC1=N,3.6025,77.45,-0.2563,0.0209,0.2772,0.172098,32.822,-440.29535,-440.286837,-440.285892,-440.328383,9
96516,CC1OCCCOC1=O,4.4877,72.34,-0.2507,0.0044,0.2551,0.159769,31.999,-460.196183,-460.18776,-460.186816,-460.229157,9
96517,CC1OCCNCC1=O,2.5294,75.27,-0.2234,-0.0185,0.2049,0.171789,33.306,-440.289937,-440.281146,-440.280202,-440.323903,9
96518,CC1OCCOCC1=O,2.5728,71.54,-0.2351,-0.0229,0.2122,0.159234,32.286,-460.167794,-460.159195,-460.158251,-460.201531,9
96519,CC1OCOCCC1=O,1.9706,72.15,-0.2398,-0.0215,0.2183,0.159251,32.226,-460.180528,-460.171928,-460.170984,-460.213889,9
96520,CN1CCCCCC1=O,3.722,82.86,-0.2295,0.0363,0.2658,0.196667,34.097,-404.399821,-404.390852,-404.389908,-404.4335,9
96521,CN1CCCCNC1=O,3.7078,79.77,-0.2247,0.0608,0.2855,0.185491,33.676,-420.45301,-420.444011,-420.443067,-420.486859,9
96522,CN1CCCCOC1=O,4.5045,76.02,-0.2373,0.0406,0.2779,0.172624,32.546,-440.331205,-440.3224,-440.321455,-440.365143,9
96523,CN1CCCOCC1=O,4.3364,76.36,-0.231,0.0214,0.2524,0.172493,32.598,-440.312839,-440.304078,-440.303133,-440.346472,9
96524,CN1CCOCCC1=O,2.8535,76.2,-0.2334,0.0287,0.262,0.172446,32.649,-440.316917,-440.308144,-440.307199,-440.350549,9
96525,CN1CCOCOC1=O,4.1955,68.88,-0.2455,0.0328,0.2783,0.149043,30.738,-476.255172,-476.246752,-476.245808,-476.288615,9
96526,NC1CCCCOC1=O,2.0053,74.07,-0.2418,-0.0037,0.2381,0.172915,33.111,-440.314605,-440.305868,-440.304924,-440.34807,9
96527,NC1CCOCOC1=O,2.3729,67.95,-0.2487,0.0063,0.2549,0.149167,31.551,-476.240068,-476.231438,-476.230493,-476.273695,9
96528,NC1COCCOC1=O,2.3386,68.06,-0.2425,-0.012,0.2305,0.149089,31.407,-476.22808,-476.219694,-476.21875,-476.261376,9
96529,OC1CCCCCC1=O,3.2699,78.26,-0.2593,-0.0245,0.2347,0.183912,33.541,-424.266935,-424.258328,-424.257384,-424.300514,9
96530,OC1CCCCNC1=O,4.5306,75.31,-0.251,0.0218,0.2727,0.173547,32.797,-440.337487,-440.329133,-440.328189,-440.370302,9
96531,OC1CCCCOC1=N,3.6603,76.25,-0.2551,0.0143,0.2695,0.17279,32.784,-440.299635,-440.291164,-440.29022,-440.332782,9
96532,OC1CCCCOC1=O,2.8173,70.65,-0.2673,-0.0169,0.2504,0.160446,31.932,-460.197818,-460.189525,-460.18858,-460.230714,9
96533,OC1CCCNCC1=O,2.6429,74.87,-0.2245,-0.0269,0.1976,0.172464,33.172,-440.304751,-440.296234,-440.29529,-440.337954,9
96534,OC1CCCOCC1=O,2.6781,71.65,-0.2539,-0.0316,0.2222,0.159897,32.027,-460.183993,-460.175669,-460.174725,-460.217027,9
96535,OC1CCOCCC1=O,2.3375,71.69,-0.2601,-0.0302,0.2299,0.159864,31.982,-460.184389,-460.176062,-460.175118,-460.217626,9
96536,OC1CCOCOC1=N,3.0152,69.26,-0.2545,0.0112,0.2656,0.148929,31.235,-476.222588,-476.214288,-476.213344,-476.255801,9
96537,OC1CCOCOC1=O,3.3803,64.44,-0.2654,-0.0023,0.2631,0.136686,30.342,-496.122429,-496.114201,-496.113256,-496.155738,9
96538,OC1COCCCC1=O,2.6068,71.4,-0.2378,-0.0205,0.2174,0.160059,32.413,-460.174662,-460.166163,-460.165219,-460.207652,9
96539,OC1COCCNC1=O,2.0478,68.59,-0.2394,0.0133,0.2526,0.149248,31.753,-476.242985,-476.234561,-476.233617,-476.276147,9
96540,OC1COCCOC1=N,2.3821,69.0,-0.2565,-0.0017,0.2549,0.148365,31.705,-476.209398,-476.20091,-476.199966,-476.242547,9
96541,OC1COCCOC1=O,4.2258,64.52,-0.2617,0.0004,0.262,0.136889,29.972,-496.118181,-496.110324,-496.10938,-496.1507,9
96542,OC1COCOCC1=O,3.0192,64.54,-0.2431,-0.0386,0.2045,0.136066,30.855,-496.091273,-496.082886,-496.081942,-496.124565,9
96543,CC1CCCCCC1C,0.1387,95.07,-0.2905,0.0792,0.3697,0.254787,38.761,-353.582546,-353.572923,-353.571979,-353.616205,9
96544,CC1CCCCCC1O,1.4358,88.25,-0.256,0.0739,0.3299,0.231075,37.648,-389.510918,-389.501429,-389.500485,-389.544573,9
96545,CC1CCCCOC1C,1.1575,88.73,-0.2402,0.0787,0.3189,0.230519,37.338,-389.507545,-389.498099,-389.497155,-389.541274,9
96546,CC1CCCOCC1C,1.0988,88.38,-0.2414,0.0795,0.321,0.230788,37.178,-389.5025,-389.493102,-389.492158,-389.536104,9
96547,CC1CCCOCC1O,1.2111,81.71,-0.2395,0.0678,0.3073,0.206923,36.148,-425.431212,-425.421926,-425.420982,-425.464672,9
96548,CC1CCOCCC1C,1.2599,88.38,-0.2428,0.0791,0.3219,0.230704,37.239,-389.501069,-389.491681,-389.490737,-389.534642,9
96549,CC1CCOCCC1O,1.4966,81.63,-0.2427,0.074,0.3166,0.206837,36.187,-425.429165,-425.419837,-425.418893,-425.463009,9
96550,CC1CCOCOC1C,1.871,81.59,-0.2515,0.0795,0.331,0.20694,35.535,-425.433293,-425.424185,-425.423241,-425.466835,9
96551,CC1COCCCC1O,2.173,81.54,-0.2406,0.0711,0.3117,0.206839,36.213,-425.429077,-425.419744,-425.4188,-425.462908,9
96552,CC1COCCOC1C,0.1441,81.98,-0.2373,0.082,0.3193,0.20666,35.689,-425.426108,-425.416914,-425.415969,-425.459765,9
96553,CC1COCOCC1C,1.8593,81.07,-0.2515,0.0754,0.3268,0.207165,35.426,-425.42782,-425.418737,-425.417793,-425.461261,9
96554,CC1COCOCC1O,2.7839,74.18,-0.2481,0.0536,0.3017,0.183223,34.465,-461.355718,-461.346651,-461.345707,-461.389328,9
96555,CC1OCCCCC1O,2.2062,81.28,-0.2509,0.075,0.3259,0.207451,35.667,-425.437149,-425.428113,-425.427169,-425.470476,9
96556,CC1OCCCOC1C,1.5558,82.51,-0.2411,0.0811,0.3222,0.206303,35.911,-425.429117,-425.419912,-425.418968,-425.46261,9
96557,CC1OCCOCC1O,2.6542,74.8,-0.2461,0.0692,0.3153,0.183114,34.28,-461.354969,-461.346116,-461.345172,-461.38803,9
96558,CC1OCOCCC1O,2.5619,74.3,-0.258,0.0748,0.3328,0.18346,34.161,-461.364073,-461.355201,-461.354257,-461.397525,9
96559,OC1CCCCCC1O,2.6014,80.83,-0.2491,0.0619,0.311,0.207744,36.252,-425.440408,-425.431235,-425.43029,-425.473882,9
96560,OC1CCCOCC1O,2.0032,74.24,-0.2443,0.066,0.3103,0.183822,34.529,-461.359788,-461.3509,-461.349956,-461.39315,9
96561,OC1CCOCCC1O,2.2625,74.27,-0.2469,0.06,0.3069,0.183701,34.695,-461.35819,-461.349259,-461.348315,-461.391652,9
96562,OC1COCOCC1O,1.3701,66.88,-0.2524,0.0565,0.309,0.160325,32.698,-497.283193,-497.274654,-497.27371,-497.316375,9
96563,CC1CCCCCC=C1,0.3137,94.55,-0.2339,0.0254,0.2593,0.231356,36.754,-352.375451,-352.366278,-352.365334,-352.408706,9
96564,CC1CCCCOC=N1,2.1619,83.54,-0.2506,0.0097,0.2603,0.195733,34.249,-404.35846,-404.349671,-404.348727,-404.391472,9
96565,CC1CCCOCC=C1,1.3325,87.29,-0.2364,0.0104,0.2468,0.207474,35.168,-388.289724,-388.280836,-388.279892,-388.322757,9
96566,CC1CCOCCC=C1,0.8969,88.17,-0.233,0.0195,0.2525,0.207358,35.158,-388.29601,-388.287113,-388.286169,-388.329073,9
96567,CC1CCOCOC=N1,1.4537,76.63,-0.2557,0.0021,0.2578,0.172232,32.4,-440.284396,-440.275996,-440.275051,-440.317082,9
96568,CC1COCCCC=C1,1.059,87.24,-0.2353,0.021,0.2563,0.207585,35.186,-388.284627,-388.275695,-388.274751,-388.317676,9
96569,CC1COCCOC=N1,1.9806,77.26,-0.2536,0.0069,0.2605,0.171617,32.698,-440.276824,-440.268293,-440.267349,-440.309629,9
96570,CC1COCOCC=C1,2.1504,79.7,-0.2467,0.0044,0.2511,0.183904,33.438,-424.205985,-424.197262,-424.196317,-424.239393,9
96571,CC1OCCCCC=C1,1.4011,87.67,-0.2408,0.0117,0.2525,0.207346,35.28,-388.29487,-388.285977,-388.285033,-388.327869,9
96572,CC1OCCOCC=C1,0.9037,80.51,-0.2359,-0.0031,0.2328,0.183296,33.745,-424.208401,-424.199755,-424.198811,-424.241265,9
96573,CC1OCOCCC=C1,1.9879,80.98,-0.2467,0.0048,0.2515,0.183767,33.467,-424.222633,-424.214079,-424.213135,-424.255397,9
96574,OC1CCCCCC=C1,1.5001,87.08,-0.24,0.0143,0.2543,0.207888,35.519,-388.300017,-388.291125,-388.290181,-388.333045,9
96575,OC1CCCOCC=C1,1.0391,79.9,-0.2402,0.0007,0.2409,0.183881,33.985,-424.213921,-424.205286,-424.204342,-424.246777,9
96576,OC1CCOCCC=C1,1.8679,80.71,-0.2384,0.0093,0.2477,0.183818,33.957,-424.220284,-424.211643,-424.210699,-424.253155,9
96577,OC1COCCCC=C1,2.1383,80.61,-0.2418,0.0116,0.2535,0.183626,34.066,-424.217933,-424.209259,-424.208315,-424.250779,9
96578,OC1COCOCC=C1,2.459,73.02,-0.2503,-0.0033,0.2471,0.160017,32.295,-460.138329,-460.129977,-460.129032,-460.171001,9
96579,CC1CCCCCCC1,0.1311,95.24,-0.2853,0.0813,0.3666,0.255444,38.099,-353.577508,-353.568065,-353.567121,-353.611032,9
96580,CC1CCCCCCO1,1.0899,88.9,-0.2403,0.0795,0.3198,0.231124,36.708,-389.503703,-389.494449,-389.493505,-389.537204,9
96581,CC1CCCCCOC1,1.2059,88.51,-0.2396,0.0794,0.3189,0.23122,36.7,-389.494215,-389.484911,-389.483966,-389.527856,9
96582,CC1CCCCOCC1,1.1014,88.77,-0.2415,0.0808,0.3223,0.231243,36.593,-389.498705,-389.48946,-389.488516,-389.532202,9
96583,CC1CCCCOCO1,1.8357,82.0,-0.2563,0.078,0.3343,0.207623,34.83,-425.431584,-425.422687,-425.421743,-425.464895,9
96584,CC1CCCOCCC1,1.0788,88.86,-0.2381,0.0855,0.3236,0.231348,36.511,-389.500741,-389.491598,-389.490653,-389.533979,9
96585,CC1CCCOCCO1,0.5423,82.45,-0.2318,0.0886,0.3204,0.207093,35.139,-425.425841,-425.416878,-425.415934,-425.459039,9
96586,CC1CCCOCOC1,2.0352,81.68,-0.2505,0.0816,0.332,0.207582,34.898,-425.42389,-425.414964,-425.41402,-425.457109,9
96587,CC1CCOCCCO1,1.1054,82.09,-0.2391,0.0793,0.3184,0.20704,35.187,-425.419927,-425.410886,-425.409942,-425.453438,9
96588,CC1CCOCCOC1,0.9978,81.82,-0.2373,0.0825,0.3198,0.207036,35.198,-425.410662,-425.401513,-425.400569,-425.444536,9
96589,CC1CCOCOCC1,0.7077,82.13,-0.2541,0.089,0.3431,0.20757,34.841,-425.429097,-425.420134,-425.41919,-425.462426,9
96590,CC1COCCCCO1,1.9318,82.48,-0.2367,0.0786,0.3153,0.206978,35.157,-425.421705,-425.412643,-425.411699,-425.455131,9
96591,CC1COCCCOC1,1.1427,82.07,-0.237,0.0772,0.3143,0.207092,35.157,-425.417512,-425.40838,-425.407435,-425.451209,9
96592,CC1COCCOCO1,2.7267,75.7,-0.2486,0.0756,0.3242,0.183475,33.19,-461.344812,-461.336168,-461.335224,-461.37794,9
96593,CC1COCOCCO1,0.7902,75.73,-0.2407,0.0922,0.3329,0.183438,33.377,-461.352099,-461.343421,-461.342477,-461.385098,9
96594,CC1OCCCCCO1,0.6129,82.07,-0.2492,0.0913,0.3405,0.207113,35.175,-425.435989,-425.426963,-425.426018,-425.469312,9
96595,CC1OCCOCCO1,1.36,75.7,-0.2316,0.0911,0.3227,0.183193,33.531,-461.351595,-461.342929,-461.341985,-461.384598,9
96596,C1CCCC(CCC1)O,1.4203,88.02,-0.2557,0.0792,0.3349,0.231958,36.894,-389.503685,-389.494502,-389.493558,-389.536986,9
96597,OC1CCCCCOC1,0.9924,81.18,-0.2393,0.0771,0.3164,0.207669,35.489,-425.419468,-425.410441,-425.409497,-425.452874,9
96598,OC1CCCCOCC1,1.3833,81.55,-0.245,0.0738,0.3188,0.207694,35.404,-425.423883,-425.414897,-425.413952,-425.457182,9
96599,C1CC(CCCOC1)O,1.5107,81.66,-0.2427,0.0829,0.3256,0.207868,35.313,-425.427242,-425.418354,-425.41741,-425.460268,9
96600,OC1CCCOCOC1,1.1756,74.39,-0.2472,0.0787,0.3259,0.184075,33.681,-461.34947,-461.340827,-461.339883,-461.382442,9
96601,OC1CCOCCOC1,0.8853,74.49,-0.2403,0.0709,0.3112,0.183593,33.94,-461.335422,-461.326621,-461.325676,-461.368789,9
96602,C1COCOCCC1O,0.9012,74.81,-0.2509,0.0782,0.329,0.184092,33.641,-461.3544,-461.3457,-461.344756,-461.387498,9
96603,C1COCC(COC1)O,2.4144,74.76,-0.2386,0.0626,0.3012,0.183463,34.016,-461.34034,-461.331442,-461.330498,-461.373822,9
96604,CN=C(C#C)N(C)C=O,3.3429,83.37,-0.2475,-0.0442,0.2033,0.13314,35.04,-417.999146,-417.989087,-417.988143,-418.034434,9
96605,CN=C(C#N)N(C)C=N,1.1087,84.56,-0.2439,-0.0563,0.1876,0.134991,34.183,-414.20166,-414.191719,-414.190775,-414.236881,9
96606,CN=C(C#N)N(C)C=O,3.09,78.3,-0.2689,-0.0673,0.2016,0.122615,33.189,-434.100288,-434.090554,-434.089609,-434.135286,9
96607,CN=C(C#N)N1CC1C,3.0955,82.61,-0.2498,-0.0478,0.2019,0.146012,34.103,-398.115609,-398.105964,-398.10502,-398.150414,9
96608,CN=C(C#N)N1CCC1,3.2298,83.95,-0.2297,-0.0377,0.192,0.147431,32.6,-398.12366,-398.114251,-398.113307,-398.158557,9
96609,CC(=O)C(=NC)N(C)C,2.615,84.44,-0.2169,-0.0276,0.1893,0.178314,39.314,-420.414773,-420.403149,-420.402205,-420.45228,9
96610,CN=C(C(=O)N)N(C)C,3.7108,81.04,-0.2222,-0.0091,0.213,0.1687,38.568,-436.488386,-436.477342,-436.476398,-436.524739,9
96611,C[NH+]=C(N(C)C)C([O-])=O,8.6882,76.79,-0.2202,-0.03,0.1902,0.157647,35.73,-456.367218,-456.356941,-456.355997,-456.402971,9
96612,C[NH+]=C(N)C#CC([O-])=O,15.7709,91.79,-0.2015,-0.0767,0.1249,0.10994,34.729,-453.917607,-453.906925,-453.905981,-453.95556,9
96613,CC#CC(=O)C(=NC)N,1.5786,84.9,-0.2382,-0.0673,0.1709,0.132913,36.049,-418.005207,-417.994568,-417.993624,-418.042723,9
96614,CC(=O)C(=O)C(=NC)N,4.265,73.61,-0.234,-0.0657,0.1683,0.13192,36.157,-455.176523,-455.165881,-455.164937,-455.213132,9
96615,CN=C(C(=O)C(=N)N)N,3.8092,76.25,-0.2267,-0.0735,0.1532,0.134686,35.574,-451.346644,-451.336756,-451.335811,-451.382087,9
96616,CN=C(C(=O)C(=O)N)N,5.7682,70.39,-0.2448,-0.083,0.1618,0.122502,34.701,-471.251739,-471.241888,-471.240944,-471.287476,9
96617,CC(C)C(=O)C(=NC)N,1.9943,83.17,-0.2388,-0.0495,0.1892,0.179908,39.352,-420.443093,-420.432059,-420.431114,-420.479419,9
96618,CN=C(N)C(=O)C(C)O,3.7713,76.36,-0.2499,-0.0634,0.1865,0.156585,37.808,-456.36987,-456.35934,-456.358396,-456.405425,9
96619,CN=C(C(=O)N(C)C)N,1.1371,81.74,-0.2323,-0.0189,0.2134,0.16941,37.77,-436.497965,-436.487148,-436.486204,-436.534521,9
96620,CN=C(C(=O)C1CC1)N,1.4923,82.11,-0.2384,-0.0479,0.1905,0.158368,35.22,-419.224578,-419.214894,-419.21395,-419.259523,9
96621,CN=C(N)C(=O)C1CN1,3.2652,78.85,-0.2428,-0.0597,0.1831,0.147225,34.226,-435.263299,-435.25375,-435.252806,-435.298136,9
96622,CN=C(N)C(=O)C1CO1,3.1558,74.54,-0.2462,-0.0639,0.1823,0.134045,33.659,-455.136874,-455.127341,-455.126397,-455.171934,9
96623,CN=C(C(=O)N1CC1)N,1.9318,77.73,-0.2351,-0.032,0.2031,0.146808,34.237,-435.267692,-435.258155,-435.257211,-435.302305,9
96624,CN=C(C(=O)CC#C)N,2.6825,79.21,-0.245,-0.0561,0.1889,0.132335,36.34,-417.996006,-417.985702,-417.984758,-418.032166,9
96625,CN=C(C(=O)CC#N)N,6.2688,74.17,-0.2593,-0.0731,0.1862,0.122014,34.339,-434.103506,-434.093531,-434.092587,-434.139572,9
96626,CN=C(C(=O)CC=O)N,4.8287,74.21,-0.2508,-0.0657,0.1851,0.132331,35.128,-455.174599,-455.164335,-455.163391,-455.211204,9
96627,CN=C(C(=O)NC=N)N,3.5234,77.47,-0.2418,-0.0417,0.2001,0.135489,34.512,-451.365045,-451.355135,-451.354191,-451.400309,9
96628,CN=C(C(=O)NC=O)N,5.1718,72.17,-0.2527,-0.0562,0.1965,0.122916,33.609,-471.264432,-471.254638,-471.253694,-471.299666,9
96629,CN=C(N)C(=O)OC=N,3.2653,73.41,-0.2479,-0.0566,0.1913,0.122359,33.694,-471.232235,-471.222468,-471.221524,-471.267687,9
96630,C[NH+]=C(N)[C-](C#C)C#N,6.871,86.64,-0.1925,-0.0036,0.1889,0.12264,36.292,-396.92568,-396.915402,-396.914458,-396.961058,9
96631,C[NH+]=C(N)[C-](C#N)C#N,8.575,79.48,-0.2206,-0.02,0.2006,0.112734,33.914,-413.033514,-413.023703,-413.022758,-413.068569,9
96632,CN=C(N)C(C)(O)C#N,3.5751,75.15,-0.2577,-0.0108,0.2469,0.144928,37.66,-435.278107,-435.267677,-435.266733,-435.313335,9
96633,CN=C(N)C(O)C#CC,4.38,83.91,-0.2358,0.012,0.2477,0.156217,38.697,-419.178184,-419.166916,-419.165972,-419.216158,9
96634,CC(=NC)N(C)C(=O)C,1.8822,84.85,-0.2352,-0.0063,0.2289,0.179549,38.545,-420.442689,-420.431657,-420.430713,-420.479376,9
96635,CC(=NC)N(C)C(=O)N,2.4842,81.54,-0.2285,0.0085,0.2369,0.169188,38.028,-436.507411,-436.496666,-436.495722,-436.544001,9
96636,C[NH+]=C(N)C(C)C([O-])=O,0.7752,75.25,-0.1834,0.0465,0.2299,0.15541,39.144,-456.398986,-456.386904,-456.38596,-456.439391,9
96637,C[NH+]=C(N)C(N)C([O-])=O,1.2441,71.63,-0.1753,0.0423,0.2175,0.14457,38.838,-472.441046,-472.429117,-472.428173,-472.480935,9
96638,CN=C(N)C(O)C(N)=O,2.8748,71.15,-0.234,0.0122,0.2462,0.146964,36.089,-472.451249,-472.44143,-472.440486,-472.48602,9
96639,C[NH+]=C(N)C(O)C([O-])=O,8.8784,68.69,-0.2283,-0.0283,0.2,0.134441,33.555,-492.329519,-492.320274,-492.31933,-492.363725,9
96640,CC(=O)N(C)C(=NC)N,1.1039,81.29,-0.2189,-0.0002,0.2187,0.169459,37.468,-436.509319,-436.498895,-436.497951,-436.544907,9
96641,CC(=NC)N(C=N)C=N,1.9251,85.05,-0.2339,-0.012,0.2219,0.158116,35.726,-415.393831,-415.38361,-415.382665,-415.429514,9
96642,CC(=NC)N(C=N)C=O,2.8302,79.38,-0.2548,-0.0234,0.2314,0.145576,34.795,-435.293169,-435.283067,-435.282123,-435.328869,9
96643,CC(=NC)N(C=O)C=O,6.4022,75.66,-0.2498,-0.0365,0.2133,0.132366,34.28,-455.178684,-455.168497,-455.167553,-455.21491,9
96644,CN=C(N)N(C=N)C=O,2.8653,76.08,-0.2341,-0.03,0.2041,0.135771,33.606,-451.359413,-451.350035,-451.34909,-451.393839,9
96645,CN=C(N)N(C=O)C=O,6.7648,71.14,-0.2512,-0.0374,0.2138,0.121994,33.764,-471.240205,-471.230432,-471.229487,-471.27538,9
96646,CN=C(N)C1(CO1)C#C,1.8494,77.7,-0.2356,0.0071,0.2427,0.133082,35.269,-417.947793,-417.938218,-417.937274,-417.982155,9
96647,CN=C(N)C1(CO1)C#N,5.5108,72.71,-0.2523,-0.0134,0.2389,0.12267,33.32,-434.052491,-434.043191,-434.042247,-434.086834,9
96648,CN=C(N)C1(CO1)C=O,3.9752,72.34,-0.2421,-0.0421,0.2,0.133356,34.115,-455.13005,-455.120464,-455.119519,-455.164836,9
96649,CN=C(C1=NCCO1)N,1.7846,78.66,-0.2333,-0.0229,0.2104,0.148377,32.535,-435.287023,-435.277897,-435.276953,-435.321555,9
96650,CC(=NC)N1CCC1=O,1.5134,83.34,-0.2379,-0.015,0.2229,0.157843,34.057,-419.243203,-419.233394,-419.23245,-419.27923,9
96651,CN=C(N)N1CCC1=O,0.8363,78.8,-0.2249,-0.0032,0.2217,0.147775,33.416,-435.304741,-435.295485,-435.294541,-435.339026,9
96652,CN=C(C1OCCO1)N,2.9089,73.34,-0.2311,0.0285,0.2596,0.159467,33.324,-456.339822,-456.330544,-456.3296,-456.374973,9
96653,CC(=NC)NC(=N)C#N,2.8994,84.67,-0.2457,-0.0573,0.1884,0.134623,34.612,-414.207402,-414.197291,-414.196347,-414.243966,9
96654,CC(=NC)NC(=O)C#C,1.727,85.16,-0.2476,-0.0446,0.203,0.132838,35.454,-418.006701,-417.996412,-417.995468,-418.043081,9
96655,CC(=NC)OC(=O)C#C,2.0116,76.76,-0.2639,-0.047,0.2169,0.11966,34.588,-437.875592,-437.865462,-437.864517,-437.91172,9
96656,CC(=NC)OC(=O)C#N,5.1138,71.13,-0.2823,-0.0725,0.2098,0.108949,32.846,-453.974342,-453.964452,-453.963508,-454.010562,9
96657,CN=C(N)NC(=N)C#N,4.8934,77.29,-0.2447,-0.0474,0.1973,0.124097,34.087,-430.263795,-430.25408,-430.253136,-430.299209,9
96658,CN=C(N)NC(=O)C#C,0.7796,80.56,-0.2267,-0.0487,0.178,0.122554,34.749,-434.071523,-434.061778,-434.060834,-434.106437,9
96659,CC(=NC)NC(=N)C=O,4.8797,81.91,-0.2408,-0.0537,0.1871,0.145326,35.167,-435.283831,-435.273463,-435.272519,-435.321742,9
96660,CC(=NC)NC(=O)C=O,1.6507,78.31,-0.2544,-0.0867,0.1676,0.133148,34.175,-455.187689,-455.177567,-455.176623,-455.224037,9
96661,CC(=NC)OC(=O)C=O,4.1075,70.35,-0.265,-0.0887,0.1763,0.119516,33.689,-475.049065,-475.038908,-475.037964,-475.085679,9
96662,CN=C(N)NC(=O)C=O,1.7992,73.9,-0.2329,-0.0923,0.1405,0.12288,33.505,-471.251897,-471.24232,-471.241375,-471.286805,9
96663,CC(=NC)OC(C)(C)C,0.8079,88.79,-0.2374,0.0333,0.2707,0.212485,42.645,-405.571284,-405.559408,-405.558464,-405.608391,9
96664,CN=C(C)OC(C)C#C,1.1632,85.43,-0.2434,0.0248,0.2681,0.166135,38.818,-403.122815,-403.111621,-403.110677,-403.160378,9
96665,CN=C(C)OC(C)C#N,4.587,80.43,-0.2628,0.0107,0.2734,0.15596,36.76,-419.229751,-419.218934,-419.21799,-419.267004,9
96666,CN=C(C)OC(C)C=O,3.4826,80.03,-0.2504,-0.0249,0.2255,0.166041,37.717,-440.304384,-440.293178,-440.292233,-440.342255,9
96667,CC(=NC)OC1(CC1)C,0.8693,85.46,-0.2389,0.034,0.273,0.190608,38.716,-404.345818,-404.335027,-404.334083,-404.38221,9
96668,CN=C(C)OC1CC1C,0.9194,85.97,-0.236,0.0337,0.2697,0.191202,38.15,-404.34367,-404.332861,-404.331916,-404.380686,9
96669,CN=C(C)OC1CC1O,2.295,79.34,-0.2329,0.0238,0.2567,0.16733,37.041,-440.263263,-440.252649,-440.251705,-440.300689,9
96670,CC(=NC)OC1CCC1,0.8249,86.3,-0.2391,0.0351,0.2742,0.192531,36.487,-404.349354,-404.339084,-404.33814,-404.385736,9
96671,CC(=NC)OC1COC1,2.757,78.44,-0.2442,0.0249,0.2691,0.168644,34.674,-440.265817,-440.255659,-440.254714,-440.302679,9
96672,CC#CCOC(=NC)C,0.8138,89.55,-0.2414,0.0337,0.2751,0.166679,38.227,-403.130449,-403.118797,-403.117853,-403.170453,9
96673,C[NH+]=C(C)NCC([O-])=O,7.9098,77.23,-0.2425,0.0111,0.2536,0.15744,35.967,-456.391812,-456.381415,-456.380471,-456.428387,9
96674,CC(=O)COC(=NC)C,2.0992,79.43,-0.243,-0.0112,0.2318,0.165614,37.848,-440.3097,-440.298158,-440.297214,-440.350142,9
96675,CC(=NC)OCC(=O)N,2.8223,76.22,-0.2422,0.0278,0.27,0.15577,37.496,-456.379542,-456.3683,-456.367355,-456.418324,9
96676,C[NH+]=C(N)CCC([O-])=O,8.893,74.55,-0.2328,0.0111,0.244,0.158753,34.937,-456.399822,-456.389867,-456.388923,-456.435792,9
96677,C[NH+]=C(N)NCC([O-])=O,8.1724,73.49,-0.2322,0.028,0.2603,0.147019,35.412,-472.448527,-472.438405,-472.437461,-472.484796,9
96678,C[NH+]=C(N)OCC([O-])=O,16.7373,72.04,-0.1667,-0.0277,0.1391,0.13283,35.944,-492.271777,-492.261109,-492.260165,-492.309476,9
96679,CC(C)COC(=NC)C,0.9311,89.64,-0.2409,0.0343,0.2752,0.21347,41.346,-405.569396,-405.557387,-405.556443,-405.609378,9
96680,CN=C(C)OCC(C)O,2.0505,82.63,-0.2456,0.0327,0.2783,0.190231,40.115,-441.493098,-441.481459,-441.480514,-441.531329,9
96681,CC(=NC)OCC1CC1,0.7895,86.82,-0.2402,0.0377,0.2779,0.191863,37.442,-404.343483,-404.332707,-404.331763,-404.381201,9
96682,CN=C(C)OCC1CN1,1.5736,83.32,-0.241,0.032,0.273,0.180718,36.4,-420.382881,-420.37228,-420.371336,-420.420505,9
96683,CN=C(C)OCC1CO1,1.5782,79.8,-0.2458,0.0324,0.2782,0.167783,35.715,-440.264167,-440.253634,-440.252689,-440.301825,9
96684,CC(=NC)OCCC#C,1.4983,85.27,-0.2467,0.0312,0.2779,0.166865,38.087,-403.123698,-403.112536,-403.111592,-403.161666,9
96685,CC(=NC)OCCC#N,4.9756,80.23,-0.2574,0.0201,0.2775,0.156591,36.009,-419.231522,-419.220719,-419.219775,-419.269385,9
96686,CC(=NC)OCCC=O,3.4391,80.54,-0.2504,-0.0256,0.2248,0.166642,36.932,-440.30017,-440.288959,-440.288015,-440.33903,9
96687,CC(=O)C(=NC)N1CC1,2.0864,81.18,-0.2306,-0.0528,0.1777,0.156439,35.096,-419.190617,-419.180615,-419.179671,-419.226458,9
96688,CN=C(C(=O)N)N1CC1,3.039,77.57,-0.2314,-0.0293,0.2022,0.146616,34.462,-435.26616,-435.256525,-435.255581,-435.301216,9
96689,CN=C(N1CC1)C1OC1,0.8142,80.96,-0.2332,0.0032,0.2364,0.15791,33.125,-419.146203,-419.136846,-419.135902,-419.181468,9
96690,CN=C(C=O)N(C)C=N,2.416,83.9,-0.2309,-0.0853,0.1456,0.145423,35.133,-435.264589,-435.254172,-435.253228,-435.301485,9
96691,CN=C(C=O)N(C)C=O,2.0875,77.61,-0.2546,-0.0831,0.1715,0.132962,34.023,-455.165925,-455.155931,-455.154987,-455.201465,9
96692,CN=C(C=O)N1CC1C,2.5021,81.71,-0.2337,-0.0712,0.1625,0.156208,35.044,-419.184037,-419.174049,-419.173105,-419.219684,9
96693,CN=C(C=O)N1CCC1,3.0539,83.2,-0.2206,-0.0657,0.1549,0.157753,33.415,-419.189278,-419.179657,-419.178713,-419.224668,9
96694,CC(=O)NC(=NC)C#C,4.6731,82.42,-0.2348,-0.0385,0.1963,0.132048,35.988,-418.003411,-417.992807,-417.991863,-418.041171,9
96695,CN=C(C#C)NC(=O)N,4.3862,78.38,-0.2397,-0.0334,0.2063,0.122032,35.361,-434.065737,-434.055714,-434.05477,-434.101466,9
96696,CC(=O)OC(=NC)C#C,1.8434,76.05,-0.2676,-0.0436,0.224,0.119454,34.67,-437.882971,-437.872716,-437.871772,-437.919507,9
96697,CC(=O)OC(=NC)C#N,2.8651,71.02,-0.2917,-0.0675,0.2242,0.108957,32.802,-453.983662,-453.973765,-453.972821,-454.019808,9
96698,CN=C(C#C)OC(=O)N,1.7593,72.48,-0.2627,-0.0389,0.2238,0.109343,34.211,-453.947722,-453.937874,-453.93693,-453.983319,9
96699,CN=C(C#N)OC(=O)N,3.2302,67.51,-0.2847,-0.0638,0.221,0.098473,32.622,-470.048194,-470.038464,-470.03752,-470.084103,9
96700,CC(=O)NC(=NC)C=O,4.0982,77.29,-0.2415,-0.0598,0.1817,0.132785,34.464,-455.184349,-455.174161,-455.173217,-455.220985,9
96701,CN=C(C=O)NC(=O)N,4.9392,73.26,-0.2376,-0.0563,0.1813,0.122709,33.961,-471.247504,-471.237849,-471.236905,-471.28258,9
96702,CC(=O)OC(=NC)C=O,2.5667,70.91,-0.2515,-0.0772,0.1743,0.119646,33.57,-475.056834,-475.046758,-475.045814,-475.093254,9
96703,CN=C(C=O)OC(=O)N,3.1422,66.7,-0.248,-0.083,0.1649,0.108869,33.519,-491.120073,-491.109992,-491.109047,-491.156841,9
96704,CC(C)NC(=NC)C#N,3.0479,86.2,-0.2363,-0.0354,0.2009,0.168676,38.225,-399.351453,-399.340576,-399.339632,-399.387697,9
96705,CC(C)OC(=NC)C#C,0.4274,86.88,-0.2465,-0.0216,0.2248,0.166754,38.592,-403.12579,-403.114955,-403.114011,-403.161833,9
96706,CC(C)OC(=NC)C#N,3.4365,81.33,-0.2727,-0.0454,0.2273,0.156365,36.671,-419.228535,-419.218038,-419.217093,-419.264376,9
96707,CC(C)NC(=NC)C=O,2.9364,85.73,-0.2233,-0.065,0.1583,0.178961,39.04,-420.41845,-420.407347,-420.406403,-420.455105,9
96708,CC(C)OC(=NC)C=O,1.9795,80.34,-0.2404,-0.0707,0.1697,0.16672,37.569,-440.299998,-440.289186,-440.288242,-440.336469,9
96709,CN=C(C#N)NC1CC1,2.8863,82.87,-0.2403,-0.0378,0.2025,0.146708,34.223,-398.123206,-398.113535,-398.11259,-398.15843,9
96710,CN=C(C#C)OC1CC1,0.6436,83.78,-0.2464,-0.0239,0.2225,0.144496,34.796,-401.894125,-401.884409,-401.883464,-401.929477,9
96711,CN=C(C#N)OC1CC1,3.2753,78.3,-0.2701,-0.0482,0.2219,0.134089,32.865,-417.996457,-417.987076,-417.986132,-418.031652,9
96712,CN=C(C=O)NC1CC1,2.781,82.5,-0.2275,-0.0665,0.1609,0.156933,35.086,-419.190159,-419.180206,-419.179262,-419.226043,9
96713,CN=C(C=O)OC1CC1,1.7912,77.53,-0.2425,-0.0728,0.1697,0.144394,33.805,-439.06819,-439.058462,-439.057518,-439.104166,9
96714,CC#CC(=NC)NC=O,5.9588,86.09,-0.2361,-0.0359,0.2002,0.132914,35.118,-418.007002,-417.996287,-417.995343,-418.046011,9
96715,CC#CC(=NC)OC=O,5.3087,81.54,-0.265,-0.0459,0.219,0.120262,34.064,-437.886127,-437.875635,-437.874691,-437.923936,9
96716,CC(=O)C(=NC)NC=N,3.9507,83.41,-0.231,-0.0728,0.1582,0.145833,35.188,-435.286657,-435.276561,-435.275617,-435.322671,9
96717,CN=C(C(=O)N)NC=N,2.6704,78.62,-0.2358,-0.0405,0.1953,0.135521,34.906,-451.358972,-451.349026,-451.348081,-451.39446,9
96718,CN=C(NC=[NH2+])C([O-])=O,6.9813,75.4,-0.2349,-0.0561,0.1787,0.122752,33.819,-471.247467,-471.237543,-471.236599,-471.283904,9
96719,CC(=O)C(=NC)NC=O,3.3824,75.69,-0.2407,-0.036,0.2047,0.132735,34.561,-455.184725,-455.174441,-455.173497,-455.221236,9
96720,CN=C(C(=O)N)NC=O,2.1029,72.79,-0.2444,-0.0471,0.1974,0.123753,32.813,-471.25701,-471.247696,-471.246752,-471.292173,9
96721,CC(=O)C(=NC)OC=O,1.9123,70.59,-0.2534,-0.0836,0.1698,0.119775,33.728,-475.05792,-475.047861,-475.046917,-475.094331,9
96722,CN=C(C(=N)N)OC=O,3.1348,71.67,-0.2538,-0.0494,0.2043,0.121975,34.148,-471.227958,-471.218072,-471.217128,-471.264023,9
96723,CN=C(C(=O)N)OC=O,1.5626,66.9,-0.2543,-0.0616,0.1927,0.109758,33.209,-491.132907,-491.123067,-491.122123,-491.169105,9
96724,CC(C)C(=NC)NC=O,1.7838,85.08,-0.2483,-0.0208,0.2275,0.180748,37.892,-420.440894,-420.430033,-420.429089,-420.478297,9
96725,CN=C(NC=O)C(C)O,2.8159,78.48,-0.2447,-0.0291,0.2156,0.158047,35.631,-456.373039,-456.363023,-456.362079,-456.408475,9
96726,CC(C)C(=NC)OC=O,4.3271,79.95,-0.2542,-0.016,0.2382,0.167288,37.321,-440.31913,-440.308212,-440.307268,-440.356164,9
96727,CN=C(OC=O)C(C)O,3.4184,72.65,-0.2568,-0.0251,0.2318,0.143772,36.02,-476.242919,-476.232326,-476.231382,-476.279672,9
96728,CN=C(C1CC1)NC=O,1.6392,83.39,-0.244,-0.0219,0.2221,0.159213,33.844,-419.216641,-419.207218,-419.206273,-419.25183,9
96729,CN=C(NC=O)C1CN1,3.44,77.47,-0.2347,-0.0201,0.2146,0.146906,33.407,-435.2488,-435.239146,-435.238201,-435.284952,9
96730,CN=C(NC=O)C1CO1,1.6335,74.86,-0.2505,-0.0224,0.2281,0.134433,32.45,-455.13916,-455.129736,-455.128792,-455.174599,9
96731,CN=C(NC=O)N1CC1,1.3946,77.45,-0.233,-0.008,0.2249,0.147033,33.025,-435.257112,-435.247743,-435.246799,-435.291987,9
96732,CN=C(C1CC1)OC=O,4.3245,78.13,-0.2551,-0.0163,0.2389,0.145518,33.368,-439.098073,-439.088388,-439.087444,-439.134,9
96733,CN=C(OC=O)C1CN1,3.2805,74.8,-0.2572,-0.0282,0.229,0.134426,32.363,-455.136162,-455.126632,-455.125688,-455.17197,9
96734,CN=C(OC=O)C1CO1,3.0812,69.96,-0.2563,-0.0258,0.2304,0.12126,31.82,-475.011222,-475.00173,-475.000786,-475.047143,9
96735,CN=C(CC#C)NC=O,3.5463,79.92,-0.2521,-0.0272,0.2249,0.132882,34.991,-417.995604,-417.98553,-417.984586,-418.031594,9
96736,CN=C(CC#C)OC=O,2.2266,74.04,-0.2726,-0.017,0.2555,0.119912,34.114,-437.869077,-437.858993,-437.858049,-437.905478,9
96737,CN=C(CC#N)NC=O,6.4905,74.88,-0.2713,-0.0419,0.2294,0.122792,32.839,-434.103948,-434.09429,-434.093346,-434.139602,9
96738,CN=C(CC#N)OC=O,4.2174,69.15,-0.2912,-0.0352,0.256,0.109569,32.076,-453.974192,-453.964487,-453.963543,-454.010348,9
96739,CN=C(CC=O)NC=O,5.5636,75.28,-0.2428,-0.0357,0.2071,0.133093,33.674,-455.176602,-455.166613,-455.165668,-455.213093,9
96740,CN=C(CC=O)OC=O,1.5332,69.82,-0.2617,-0.0318,0.2298,0.119744,33.021,-475.047099,-475.037057,-475.036113,-475.083855,9
96741,CN=C(NC=O)NC=O,5.1376,73.48,-0.241,-0.0397,0.2013,0.123162,32.332,-471.253114,-471.243595,-471.242651,-471.288582,9
96742,CN=C(C#N)NCC#C,2.5437,81.95,-0.2474,-0.0421,0.2053,0.121606,34.92,-396.900161,-396.88998,-396.889036,-396.936222,9
96743,CN=C(C#N)NCC#N,2.8115,76.61,-0.2668,-0.0572,0.2096,0.111356,32.793,-413.004377,-412.994618,-412.993674,-413.040231,9
96744,CN=C(C#C)OCC#C,1.0267,83.02,-0.2571,-0.0285,0.2286,0.119821,35.189,-400.67104,-400.660972,-400.660028,-400.706718,9
96745,CN=C(C#N)OCC#C,3.1338,77.52,-0.2805,-0.053,0.2275,0.109407,33.26,-416.772391,-416.762662,-416.761717,-416.807861,9
96746,CN=C(C#C)OCC#N,4.6935,77.7,-0.2732,-0.0429,0.2303,0.109515,33.106,-416.776115,-416.766423,-416.765479,-416.811619,9
96747,CN=C(C#N)OCC#N,4.5285,72.18,-0.3031,-0.0685,0.2347,0.099052,31.24,-432.875358,-432.865989,-432.865045,-432.910664,9
96748,CN=C(C=O)NCC#C,2.402,81.56,-0.2346,-0.0706,0.164,0.131951,35.725,-417.968207,-417.957815,-417.956871,-418.004639,9
96749,CN=C(C=O)NCC#N,1.6693,76.08,-0.2498,-0.0839,0.166,0.12166,33.619,-434.07366,-434.063649,-434.062705,-434.110021,9
96750,CN=C(C=O)OCC#C,1.3781,76.62,-0.2478,-0.0772,0.1706,0.119753,34.188,-437.845183,-437.835118,-437.834173,-437.881383,9
96751,CN=C(C=O)OCC#N,2.72,71.27,-0.2637,-0.0908,0.1729,0.109399,32.164,-453.949573,-453.939869,-453.938924,-453.985609,9
96752,CN=C(C#N)NCC=O,1.7757,75.7,-0.249,-0.0521,0.1969,0.121721,33.721,-434.079284,-434.069291,-434.068346,-434.1152,9
96753,CN=C(C#C)OCC=O,3.4598,76.87,-0.2607,-0.0356,0.2251,0.11934,34.226,-437.851084,-437.840845,-437.839901,-437.888205,9
96754,CN=C(C#N)OCC=O,2.0575,71.43,-0.2748,-0.0604,0.2144,0.108943,32.335,-453.951766,-453.941888,-453.940944,-453.988381,9
96755,CN=C(C=O)NCC=O,2.2216,76.07,-0.2335,-0.0783,0.1552,0.131701,34.804,-455.14708,-455.136598,-455.135654,-455.184594,9
96756,CN=C(C=O)OCC=O,1.0851,70.37,-0.2556,-0.084,0.1716,0.119164,33.278,-475.02453,-475.014249,-475.013305,-475.062449,9
96757,CN=C1C(O)C(C)N1C,2.8713,83.5,-0.2136,0.0352,0.2488,0.180141,37.715,-420.393855,-420.382937,-420.381992,-420.430771,9
96758,CN=C1N(C)C2CC12O,2.4645,79.72,-0.2094,0.0131,0.2225,0.157014,35.075,-419.150135,-419.140485,-419.139541,-419.184562,9
96759,CN=C1C(O)C2CCN12,2.1232,78.59,-0.2203,0.0062,0.2266,0.159094,32.603,-419.157137,-419.148263,-419.147319,-419.190856,9
96760,CN=C1C2OCC2N1C,3.8028,79.62,-0.217,0.0172,0.2342,0.158856,32.189,-419.157492,-419.14856,-419.147616,-419.191379,9
96761,CN=C1C(=O)C=CN1C,3.8736,81.84,-0.2152,-0.0732,0.142,0.13536,32.014,-418.041742,-418.032514,-418.03157,-418.077081,9
96762,CN=C1C(C)N=CN1C,3.4342,84.3,-0.2148,0.0001,0.2149,0.17074,34.638,-399.347769,-399.337993,-399.337049,-399.382902,9
96763,CN=C1N(C)CC11CO1,3.4476,81.51,-0.2168,0.0203,0.2371,0.157373,33.804,-419.161895,-419.152173,-419.151229,-419.197512,9
96764,CN=C1C(C)CN1C=O,3.6247,82.27,-0.2468,-0.0216,0.2251,0.158239,33.911,-419.228084,-419.218494,-419.21755,-419.262994,9
96765,CN=C1C(O)CN1C=N,2.4672,80.19,-0.2317,-0.017,0.2147,0.147048,33.62,-435.248796,-435.239273,-435.238329,-435.283655,9
96766,CN=C1C(O)CN1C=O,2.0323,74.9,-0.2555,-0.0317,0.2237,0.134621,32.669,-455.149518,-455.140141,-455.139196,-455.184298,9
96767,CN=C1C(=O)CCN1C,3.3524,82.98,-0.2127,-0.0549,0.1578,0.158537,33.658,-419.236644,-419.226913,-419.225969,-419.27247,9
96768,CN=C1C(O)C2C(C)N12,2.6537,78.32,-0.2314,0.0033,0.2347,0.15803,34.285,-419.154896,-419.145644,-419.1447,-419.188596,9
96769,CN=C1C2C3N=CN1C23,1.5329,75.24,-0.2359,-0.0285,0.2074,0.125546,27.337,-396.875578,-396.868537,-396.867592,-396.90706,9
96770,CN=C1N2C3CC1(O)C23,1.121,75.34,-0.2425,0.02,0.2625,0.135575,30.579,-417.938275,-417.930305,-417.929361,-417.970639,9
96771,CN=C1C2OCC3C2N13,2.3853,74.38,-0.2313,0.0075,0.2388,0.137035,28.27,-417.951122,-417.943748,-417.942804,-417.983055,9
96772,CN=C1C(O)C2(C)CN12,4.0394,79.91,-0.2344,0.0059,0.2403,0.157323,34.822,-419.160299,-419.150817,-419.149873,-419.194294,9
96773,CN=C1N2CC2C1(C)O,1.584,78.81,-0.2344,0.0056,0.2399,0.1572,34.93,-419.160169,-419.150735,-419.149791,-419.194011,9
96774,CN=C1N2CC2C11CN1,1.7276,80.89,-0.2389,0.0021,0.241,0.147941,31.141,-398.052254,-398.043944,-398.043,-398.085203,9
96775,CN=C1N2CC2C11CO1,2.9039,77.1,-0.2402,-0.0069,0.2332,0.13493,30.474,-417.928983,-417.920777,-417.919833,-417.961868,9
96776,CN=C1C(C#N)C2CN12,2.0236,76.47,-0.258,-0.0138,0.2441,0.124083,30.137,-396.891054,-396.882756,-396.881812,-396.92425,9
96777,CN=C1C2CC2N1C=O,3.7886,78.74,-0.2474,-0.0155,0.2319,0.135402,30.766,-417.992443,-417.984035,-417.983091,-418.025777,9
96778,CN=C1C2OC2C2CN12,2.1816,75.57,-0.237,-0.0095,0.2274,0.136702,28.824,-417.959171,-417.951693,-417.950749,-417.991176,9
96779,CN=C1N2CC2CC1=O,2.5741,77.44,-0.226,-0.0732,0.1528,0.135585,30.393,-417.999002,-417.990718,-417.989773,-418.032842,9
96780,CN=C1N2CC3C2C13O,1.2996,75.63,-0.2307,0.0204,0.2511,0.135553,30.599,-417.921483,-417.913503,-417.912559,-417.953832,9
96781,CN=C1C2OC3CN1C23,2.3591,75.16,-0.2256,-0.0063,0.2192,0.136885,27.909,-417.926666,-417.919448,-417.918504,-417.958396,9
96782,CN=C1C=CC(=O)N1C,3.1412,82.89,-0.243,-0.0753,0.1677,0.13613,31.56,-418.0633,-418.054445,-418.053501,-418.097084,9
96783,CN=C1C=CCN1C=O,5.4011,82.04,-0.2293,-0.0392,0.1902,0.135783,30.817,-418.041287,-418.032621,-418.031677,-418.075234,9
96784,CN=C1NC(=O)C(C)=C1,1.201,84.11,-0.2525,-0.0674,0.1851,0.135418,32.408,-418.0745,-418.065316,-418.064372,-418.109324,9
96785,CN=C1C=C(C(=O)N1)N,1.1534,82.49,-0.2175,-0.0518,0.1657,0.124884,32.315,-434.13001,-434.12119,-434.120245,-434.163877,9
96786,CC1=CC(=NC)OC1=O,2.432,80.54,-0.268,-0.0784,0.1896,0.123294,30.904,-437.953575,-437.944825,-437.943881,-437.987456,9
96787,CN=C1OC(=O)C(N)=C1,3.158,78.82,-0.2304,-0.0624,0.168,0.112679,30.912,-454.009028,-454.000575,-453.99963,-454.042159,9
96788,CN=C1NC(=N)C2NC12,1.0688,79.64,-0.237,-0.0111,0.2259,0.137716,30.548,-414.181337,-414.173207,-414.172263,-414.214325,9
96789,CN=C1NC(=N)C2OC12,2.6761,75.89,-0.2477,-0.0249,0.2228,0.124911,29.802,-434.061791,-434.053746,-434.052802,-434.094768,9
96790,CN=C1NC(=O)C2CC12,1.3009,77.38,-0.2477,-0.0168,0.2309,0.13716,30.211,-418.050157,-418.042042,-418.041098,-418.083432,9
96791,CN=C1NC(=O)C2CN12,1.4559,73.69,-0.2522,-0.0232,0.229,0.125292,29.283,-434.085439,-434.077482,-434.076538,-434.118445,9
96792,CN=C1NC(=O)C2NC12,1.7231,74.03,-0.2493,-0.0235,0.2258,0.125632,29.473,-434.083269,-434.075305,-434.074361,-434.116298,9
96793,CN=C1NC(=O)C2OC12,2.0433,70.27,-0.2621,-0.038,0.2241,0.11282,28.738,-453.962416,-453.954544,-453.9536,-453.99539,9
96794,CN=C1NC(=O)N2CC12,2.6067,73.83,-0.2579,-0.0192,0.2387,0.125439,29.23,-434.090227,-434.082289,-434.081344,-434.123228,9
96795,CN=C1OC(=O)C2CC12,2.7336,73.56,-0.2624,-0.0201,0.2424,0.124709,29.058,-437.926032,-437.918182,-437.917237,-437.958778,9
96796,CN=C1OC(=O)C2NC12,3.3124,70.09,-0.265,-0.0285,0.2364,0.11305,28.346,-453.95797,-453.950218,-453.949274,-453.990708,9
96797,CN=C1OC(=O)C2OC12,2.33,66.32,-0.2782,-0.0445,0.2336,0.100267,27.575,-473.83653,-473.828891,-473.827947,-473.869164,9
96798,CN=C1OC(=O)N2CC12,2.9541,69.82,-0.2739,-0.0236,0.2503,0.112884,28.089,-453.964451,-453.956731,-453.955786,-453.997139,9
96799,CC1=CC(=O)NC1=NC,2.0911,82.08,-0.2544,-0.0698,0.1846,0.135313,32.439,-418.074729,-418.065474,-418.06453,-418.110207,9
96800,CN=C1C(=CC(=O)N1)N,3.583,79.42,-0.2237,-0.0511,0.1726,0.124614,32.527,-434.133825,-434.124765,-434.123821,-434.168321,9
96801,CC1=CC(=O)OC1=NC,3.1892,78.94,-0.2702,-0.079,0.1913,0.123304,30.9,-437.954136,-437.945391,-437.944447,-437.988052,9
96802,CN=C1C(=CC(=O)O1)N,4.9736,76.15,-0.2396,-0.0578,0.1817,0.11229,31.112,-454.014711,-454.005832,-454.004888,-454.049449,9
96803,CN=C1NC(=N)OC1C,1.0604,78.37,-0.2407,0.0048,0.2455,0.147644,33.075,-435.308539,-435.299326,-435.298382,-435.343076,9
96804,CN=C1NC(=O)CC1C,1.2392,80.11,-0.2466,-0.0061,0.2405,0.159375,33.529,-419.274065,-419.26476,-419.263815,-419.309016,9
96805,CN=C1NC(=O)CC1O,2.3279,73.2,-0.2563,-0.0145,0.2417,0.136107,31.985,-455.198131,-455.189313,-455.188369,-455.232258,9
96806,CN=C1NC(=O)CN1C,1.2786,78.45,-0.2183,-0.0023,0.216,0.147538,33.006,-435.320691,-435.311155,-435.310211,-435.355937,9
96807,CN=C1NC(=O)NC1C,1.6643,76.31,-0.2422,0.0057,0.2479,0.147712,33.632,-435.336062,-435.326533,-435.325589,-435.37146,9
96808,CN=C1NC(=O)OC1C,2.7696,72.49,-0.2611,-0.0062,0.2549,0.135648,31.894,-455.214027,-455.204974,-455.20403,-455.248761,9
96809,CN=C1OC(=O)CC1C,2.5608,75.84,-0.2612,-0.0085,0.2527,0.146851,32.451,-439.149214,-439.140144,-439.139199,-439.183654,9
96810,CN=C1OC(=O)CC1N,2.11,72.11,-0.2575,-0.0123,0.2451,0.136089,32.0,-455.191771,-455.182799,-455.181854,-455.226039,9
96811,CN=C1OC(=O)CC1O,1.6283,68.72,-0.2733,-0.0183,0.2549,0.123418,30.995,-475.07218,-475.063521,-475.062576,-475.106076,9
96812,CN=C1OC(=O)NC1C,3.344,72.6,-0.2638,0.0024,0.2663,0.135602,32.136,-455.212304,-455.203188,-455.202244,-455.24694,9
96813,CN=C1OC(=O)OC1C,3.2944,68.74,-0.2768,-0.0095,0.2673,0.123337,30.544,-475.088492,-475.079764,-475.07882,-475.122607,9
96814,CN=C1NC(=O)CC=C1,1.2654,82.01,-0.2462,-0.0409,0.2053,0.137125,30.67,-418.069659,-418.061344,-418.0604,-418.103046,9
96815,CN=C1C=CCC(=O)O1,2.7662,78.69,-0.2579,-0.0455,0.2124,0.123881,29.922,-437.940237,-437.931793,-437.930849,-437.974656,9
96816,CN=C1NC(C#C)C1O,3.2248,79.05,-0.2312,0.0198,0.251,0.133128,35.035,-417.949424,-417.939493,-417.938549,-417.984806,9
96817,CN=C1NC(C#N)C1N,3.6843,77.23,-0.2421,0.01,0.2521,0.135609,33.842,-414.176551,-414.166839,-414.165895,-414.211742,9
96818,CN=C1NC(C#N)C1O,3.9777,73.77,-0.2498,0.0023,0.2521,0.122818,33.029,-434.054921,-434.045356,-434.044412,-434.090073,9
96819,CN=C1OC(C#C)C1C,1.8994,81.98,-0.2513,0.0113,0.2626,0.145056,34.535,-401.911245,-401.901506,-401.900562,-401.946375,9
96820,CN=C1OC(C#C)C1N,0.8307,78.22,-0.2422,0.0118,0.254,0.13428,34.088,-417.954009,-417.944391,-417.943447,-417.988982,9
96821,CN=C1OC(C#C)C1O,1.9328,74.67,-0.257,0.0038,0.2608,0.121569,33.177,-437.832458,-437.823063,-437.822119,-437.867203,9
96822,CN=C1OC(C#N)C1C,2.8862,76.62,-0.2681,-0.0097,0.2584,0.134635,32.579,-418.015061,-418.005666,-418.004721,-418.049957,9
96823,CN=C1OC(C#N)C1N,3.2203,73.0,-0.2594,-0.0075,0.2519,0.123778,32.227,-434.057811,-434.048507,-434.047563,-434.0926,9
96824,CN=C1OC(C#N)C1O,2.5298,69.51,-0.2759,-0.0158,0.2601,0.111078,31.274,-453.935327,-453.926256,-453.925312,-453.9699,9
96825,CN=C1NC(C)(C)C1O,2.597,82.48,-0.2302,0.0273,0.2575,0.179749,38.549,-420.403911,-420.393291,-420.392346,-420.439388,9
96826,CN=C1OC(C)(C)C1C,2.452,85.81,-0.2412,0.0362,0.2774,0.191385,38.46,-404.366953,-404.356359,-404.355414,-404.402421,9
96827,CN=C1OC(C)(C)C1N,1.3376,82.3,-0.2372,0.0274,0.2646,0.180408,38.179,-420.411086,-420.400434,-420.39949,-420.446738,9
96828,CN=C1OC(C)(C)C1O,1.271,78.72,-0.2531,0.0201,0.2732,0.167495,37.414,-440.290327,-440.279777,-440.278832,-440.325964,9
96829,CC1(C=CC(=NC)O1)C,3.52,87.56,-0.2287,-0.0274,0.2012,0.169216,35.317,-403.179072,-403.169612,-403.168668,-403.213047,9
96830,CN=C1CC(C)(O1)C#C,2.1441,82.4,-0.2502,0.0166,0.2668,0.144403,35.11,-401.915469,-401.905796,-401.904851,-401.95024,9
96831,CN=C1CC(C)(O1)C#N,3.2274,77.05,-0.2671,-0.0029,0.2642,0.133999,33.137,-418.019787,-418.010448,-418.009504,-418.054348,9
96832,CN=C1CC(C)(O1)C=O,0.9397,76.72,-0.2547,-0.0441,0.2106,0.14423,34.09,-439.095403,-439.085653,-439.084709,-439.130796,9
96833,CC1=CC(=O)C(=NC)N1,4.4049,83.27,-0.2188,-0.0684,0.1504,0.13479,33.075,-418.055438,-418.046067,-418.045122,-418.090397,9
96834,CN=C1NC(C)=NC1C,3.4036,84.65,-0.2209,0.0031,0.224,0.169956,35.719,-399.370061,-399.360062,-399.359118,-399.405078,9
96835,CN=C1CC(=O)C(C)O1,1.4217,75.81,-0.2462,-0.0396,0.2066,0.145464,33.089,-439.125903,-439.116432,-439.115488,-439.162079,9
96836,CN=C1CC(C)C(=O)N1,0.8909,80.48,-0.247,-0.0063,0.2406,0.159488,33.494,-419.273942,-419.264677,-419.263732,-419.308621,9
96837,CN=C1CC(C)C(=O)O1,2.3974,76.21,-0.261,-0.0089,0.2521,0.146879,32.441,-439.149125,-439.140043,-439.139098,-439.183598,9
96838,CN=C1CC(N)C(=O)O1,1.1795,72.58,-0.256,-0.0136,0.2424,0.136079,32.016,-455.190991,-455.182023,-455.181079,-455.225259,9
96839,CN=C1CC(O)C(=O)N1,1.8232,73.36,-0.2553,-0.016,0.2393,0.135995,32.067,-455.195912,-455.187049,-455.186104,-455.230093,9
96840,CN=C1CC(O)C(=O)O1,1.2703,69.01,-0.2698,-0.0198,0.25,0.123293,31.11,-475.069898,-475.061185,-475.060241,-475.103843,9
96841,CN=C1CN(C(=O)N1)C,1.2795,77.68,-0.2358,0.0053,0.241,0.147825,32.959,-435.329579,-435.32007,-435.319126,-435.364567,9
96842,CN=C1CN(C(=O)O1)C,3.1383,73.69,-0.2561,0.0026,0.2586,0.135622,31.511,-455.20587,-455.196673,-455.195729,-455.240664,9
96843,CN=C1NC(=N)C(C)O1,0.2453,79.59,-0.2339,0.0096,0.2435,0.147784,33.047,-435.306397,-435.297158,-435.296214,-435.341187,9
96844,CN=C1NC(=O)C(C)O1,1.5637,74.24,-0.2474,-0.005,0.2424,0.135731,31.922,-455.209188,-455.200168,-455.199224,-455.243712,9
96845,CN=C1NC(C)C(=O)N1,1.1632,77.61,-0.2257,-0.002,0.2236,0.148021,33.348,-435.327458,-435.318217,-435.317273,-435.361867,9
96846,CN=C1OC(C)C(C)=C1,3.3857,88.95,-0.2249,-0.0176,0.2073,0.169509,35.012,-403.187408,-403.177654,-403.176709,-403.222486,9
96847,CN=C1OC(C)C(N)=C1,4.8085,86.02,-0.2032,0.0044,0.2076,0.158858,34.895,-419.239688,-419.230145,-419.229201,-419.274636,9
96848,CN=C1CC(C)C(C)O1,2.8756,85.67,-0.2374,0.0382,0.2755,0.193514,36.357,-404.382393,-404.372444,-404.3715,-404.418099,9
96849,CN=C1CC(O)C(C)O1,2.2369,78.47,-0.2412,0.0328,0.2739,0.169801,35.255,-440.305617,-440.295815,-440.294871,-440.341408,9
96850,CN=C1NC(C)C1(C)O,2.1623,82.43,-0.2265,0.0288,0.2553,0.179758,38.634,-420.404715,-420.393949,-420.393004,-420.440869,9
96851,CN=C1OC(C)C1(C)C,2.2285,85.63,-0.243,0.0386,0.2816,0.191467,38.425,-404.36329,-404.35259,-404.351646,-404.398982,9
96852,CN=C1OC(C)C1(C)O,1.2905,78.57,-0.2496,0.0254,0.275,0.167737,37.322,-440.288778,-440.278296,-440.277351,-440.324267,9
96853,CN=C1NC(C)C11CO1,3.0875,80.39,-0.2301,0.0126,0.2426,0.157497,34.268,-419.172445,-419.162964,-419.16202,-419.207002,9
96854,CN=C1OC(C)C11CC1,2.365,83.7,-0.2392,0.0319,0.2711,0.169581,34.521,-403.139242,-403.129761,-403.128816,-403.173722,9
96855,CN=C1OC(C)C11CN1,1.3316,80.24,-0.244,0.0184,0.2624,0.158408,33.584,-419.180506,-419.171157,-419.170213,-419.214985,9
96856,CN=C1OC(C)C11CO1,2.6428,76.56,-0.2532,0.0075,0.2607,0.145439,32.904,-439.057386,-439.048143,-439.047199,-439.091796,9
96857,CN=C1OC(C)C1C#C,2.0842,81.45,-0.251,0.0228,0.2737,0.144937,34.615,-401.913808,-401.904074,-401.90313,-401.948897,9
96858,CN=C1OC(C)C1C#N,3.949,76.43,-0.2686,0.0031,0.2717,0.134667,32.546,-418.019499,-418.010154,-418.00921,-418.054302,9
96859,CN=C1CC(C)N1C=O,3.8417,82.16,-0.2457,-0.021,0.2247,0.158117,33.97,-419.229955,-419.22048,-419.219536,-419.26456,9
96860,CN=C1OC(C)C1C=O,1.5908,76.22,-0.2525,-0.0357,0.2167,0.144936,33.428,-439.091753,-439.082067,-439.081123,-439.127175,9
96861,CN=C1NC(C)C2OC12,3.3774,79.23,-0.2233,0.0188,0.2422,0.159166,32.971,-419.201941,-419.193112,-419.192168,-419.235368,9
96862,CN=C1OC(C)C2CC12,2.8357,82.97,-0.2376,0.031,0.2686,0.17117,33.077,-403.162276,-403.15349,-403.152545,-403.195797,9
96863,CN=C1OC(C)C2CN12,3.742,79.1,-0.2418,0.0331,0.2749,0.159314,32.151,-419.198922,-419.190223,-419.189278,-419.232549,9
96864,CN=C1OC(C)C2NC12,3.2417,79.7,-0.2357,0.0217,0.2574,0.15971,32.26,-419.199919,-419.191265,-419.190321,-419.23341,9
96865,CN=C1OC(C)C2OC12,2.8653,75.86,-0.2486,0.0078,0.2565,0.146914,31.484,-439.082062,-439.0735,-439.072555,-439.115537,9
96866,CN=C1OC(C)C=C1C,2.5418,87.48,-0.2281,-0.0168,0.2114,0.169503,35.047,-403.188387,-403.178552,-403.177608,-403.22382,9
96867,CN=C1NC(C)CC1=O,3.4672,81.91,-0.2172,-0.0561,0.1611,0.158861,34.012,-419.241415,-419.232066,-419.231122,-419.276178,9
96868,CN=C1OC(C)CC1=O,4.2668,77.89,-0.2468,-0.0612,0.1856,0.146022,32.823,-439.121101,-439.111854,-439.11091,-439.155989,9
96869,CN=C1OC(C)OC1=N,3.9949,75.74,-0.2622,-0.0347,0.2275,0.134914,31.787,-455.172133,-455.163131,-455.162187,-455.206782,9
96870,CN=C1OC(C)OC1=O,2.3765,70.49,-0.2535,-0.0561,0.1974,0.123078,30.845,-475.070953,-475.062244,-475.061299,-475.104919,9
96871,CN=C1OC(C)CC1C,2.6643,85.04,-0.2377,0.0344,0.2721,0.193554,36.318,-404.382334,-404.372256,-404.371312,-404.418213,9
96872,CN=C1OC(C)CC1O,1.5689,78.15,-0.2467,0.0202,0.2669,0.170523,34.704,-440.308315,-440.298788,-440.297844,-440.343252,9
96873,CN=C1OC(C)OC1C,1.4401,79.01,-0.2495,0.0284,0.2778,0.169143,34.965,-440.314123,-440.304272,-440.303328,-440.349495,9
96874,CN=C1OC(C)CC=C1,3.2228,88.3,-0.2331,-0.0305,0.2026,0.170623,33.911,-403.171321,-403.162162,-403.161217,-403.205496,9
96875,CN=C1CC(O1)C#CC,2.7014,86.27,-0.2466,0.0189,0.2655,0.145272,34.081,-401.92081,-401.910705,-401.909761,-401.958467,9
96876,C[NH+]=C1CC(N1)C([O-])=O,6.6385,71.72,-0.2338,0.0129,0.2467,0.135897,32.113,-455.171045,-455.16189,-455.160946,-455.206003,9
96877,CN=C1CC(O1)C(C)=O,3.663,76.51,-0.2484,-0.028,0.2203,0.144756,33.564,-439.097267,-439.087452,-439.086508,-439.133518,9
96878,CN=C1CC(O1)C(N)=O,2.3017,72.13,-0.2483,0.0162,0.2646,0.135,32.954,-455.175011,-455.165649,-455.164705,-455.210273,9
96879,CN=C1CC(O1)C(C)C,2.3197,85.64,-0.2444,0.034,0.2783,0.192371,37.101,-404.357984,-404.347644,-404.346699,-404.394063,9
96880,CN=C1CC(O1)C(C)O,2.1052,78.67,-0.2514,0.0296,0.281,0.169062,35.659,-440.286473,-440.276556,-440.275612,-440.32187,9
96881,CN=C1CC(O1)C1CC1,2.5486,83.94,-0.2433,0.0362,0.2795,0.170381,33.362,-403.134516,-403.125294,-403.12435,-403.169524,9
96882,CN=C1CC(O1)C1CN1,1.9167,78.64,-0.2504,0.0247,0.2751,0.159497,32.155,-419.173954,-419.165026,-419.164082,-419.208457,9
96883,CN=C1CC(O1)C1CO1,2.8976,75.16,-0.2501,0.0315,0.2817,0.146611,31.381,-439.054516,-439.04568,-439.044736,-439.089096,9
96884,CN=C1NC(C=O)C1O,1.4821,71.96,-0.2416,-0.0353,0.2063,0.133757,33.19,-455.131353,-455.121708,-455.120763,-455.166857,9
96885,CN=C1OC(C=O)C1C,3.0382,76.04,-0.2528,-0.0406,0.2122,0.144988,33.32,-439.086724,-439.077032,-439.076088,-439.122197,9
96886,CN=C1OC(C=O)C1O,2.6409,69.17,-0.2579,-0.0648,0.1931,0.121727,31.801,-475.008858,-474.999558,-474.998614,-475.044197,9
96887,CN=C1OC(C=C1)C#C,2.4154,82.54,-0.2414,-0.0323,0.2091,0.12283,31.342,-400.726465,-400.71776,-400.716816,-400.760785,9
96888,CN=C1CC(CC#C)O1,1.9441,81.59,-0.2492,0.0282,0.2774,0.145318,33.925,-401.912124,-401.90258,-401.901636,-401.947448,9
96889,CN=C1CC(CC#N)O1,3.6083,76.6,-0.2631,0.0146,0.2777,0.135072,31.848,-418.018821,-418.009658,-418.008714,-418.053938,9
96890,CN=C1CC(CC=O)O1,1.3939,76.83,-0.2549,-0.0328,0.2221,0.145252,32.784,-439.089794,-439.080218,-439.079274,-439.125854,9
96891,CN=C1OC2(C)C(C)C12,2.4851,83.77,-0.2431,0.0271,0.2702,0.168824,35.24,-403.130754,-403.121113,-403.120169,-403.165157,9
96892,CN=C1OC2(C)C(O)C12,2.4458,76.42,-0.2424,0.0191,0.2615,0.14547,33.761,-439.053057,-439.043889,-439.042945,-439.086907,9
96893,CN=C1NC2(C)CC12O,2.6041,80.7,-0.214,0.0187,0.2327,0.157188,35.445,-419.166151,-419.156531,-419.155587,-419.200472,9
96894,CN=C1OC2(C)CC12C,2.4181,83.78,-0.243,0.03,0.273,0.168455,35.681,-403.133808,-403.123988,-403.123044,-403.168384,9
96895,CN=C1OC2(C)CC12N,1.3878,80.31,-0.2337,0.0268,0.2605,0.15783,35.161,-419.178906,-419.169318,-419.168374,-419.213171,9
96896,CN=C1OC2(C)CC12O,1.9873,76.74,-0.245,0.0236,0.2685,0.14476,34.518,-439.052651,-439.043128,-439.042184,-439.086899,9
96897,CN=C1OC2(C)CC1C2,2.727,82.99,-0.2396,0.0383,0.2779,0.171056,32.788,-403.149994,-403.141437,-403.140493,-403.183275,9
96898,CN=C1NC2(C)COC12,3.7347,79.62,-0.2248,0.0154,0.2402,0.158311,33.174,-419.170729,-419.161757,-419.160813,-419.204427,9
96899,CN=C1OC2(C)CCC12,2.4692,82.61,-0.2411,0.0322,0.2733,0.169983,33.651,-403.141833,-403.132715,-403.131771,-403.176077,9
96900,CN=C1OC2(C)CNC12,3.3007,79.18,-0.2305,0.0232,0.2538,0.158581,33.045,-419.173865,-419.164888,-419.163944,-419.207745,9
96901,CN=C1OC2(C)COC12,2.9536,75.74,-0.2476,0.0083,0.2559,0.146088,31.953,-439.055219,-439.046396,-439.045451,-439.089121,9
96902,CN=C1CC2(CN12)C#C,3.0252,85.45,-0.241,-0.0031,0.2379,0.133972,32.677,-380.790475,-380.781754,-380.78081,-380.823821,9
96903,CN=C1CC2(CN12)C#N,4.4598,79.29,-0.2604,-0.0226,0.2378,0.12374,30.545,-396.894227,-396.885884,-396.88494,-396.927365,9
96904,CN=C1OC2(CC12)C#C,1.9243,81.81,-0.2516,-0.0019,0.2497,0.121974,31.812,-400.678905,-400.670279,-400.669335,-400.712486,9
96905,CN=C1OC2(CC12)C#N,3.005,75.84,-0.2744,-0.0238,0.2506,0.111661,29.739,-416.781019,-416.772756,-416.771812,-416.814396,9
96906,CN=C1OC2(CC12)C=O,3.0804,75.55,-0.2586,-0.0442,0.2143,0.122204,30.506,-437.857253,-437.848723,-437.847778,-437.891012,9
96907,CN=C1NC2(CC2)C1O,2.7067,80.07,-0.2262,0.0226,0.2488,0.157382,34.964,-419.170942,-419.16122,-419.160276,-419.206074,9
96908,CN=C1OC2(CC2)C1C,2.0821,83.36,-0.2373,0.0326,0.2699,0.169169,34.741,-403.134077,-403.124564,-403.12362,-403.168631,9
96909,CN=C1OC2(CC2)C1N,0.9757,79.94,-0.2393,0.0247,0.264,0.158595,34.193,-419.177793,-419.168449,-419.167504,-419.212131,9
96910,CN=C1OC2(CC2)C1O,1.943,76.39,-0.2477,0.0123,0.26,0.1457,33.467,-439.054909,-439.04568,-439.044736,-439.089191,9
96911,CN=C1OC2(CC2)C=C1,3.4884,87.8,-0.2175,-0.0294,0.1881,0.147241,31.448,-401.951841,-401.943533,-401.942589,-401.984853,9
96912,CN=C1CC2(CC2C)O1,2.3009,84.11,-0.2357,0.0334,0.2691,0.169129,34.676,-403.134101,-403.124611,-403.123666,-403.168762,9
96913,CN=C1CC2(CC2O)O1,3.1154,76.97,-0.2387,0.0328,0.2715,0.145461,33.441,-439.054308,-439.045126,-439.044182,-439.08868,9
96914,CN=C1CC2(O1)CCC2,2.4182,83.15,-0.2431,0.0351,0.2782,0.170531,32.912,-403.141979,-403.133098,-403.132154,-403.176141,9
96915,CN=C1CC2(O1)COC2,0.538,75.51,-0.2551,0.0239,0.2791,0.146499,31.222,-439.056654,-439.047892,-439.046948,-439.091068,9
96916,CN=C1OC23CC(C2)C13,1.9887,81.02,-0.2541,0.0115,0.2656,0.147283,29.886,-401.815282,-401.807593,-401.806649,-401.847625,9
96917,CN=C1OC23CN(C2)C13,1.8273,78.18,-0.2398,-0.0118,0.228,0.135096,29.588,-417.83197,-417.824226,-417.823282,-417.864417,9
96918,CN=C1CC2C(C#C)N12,3.1105,81.45,-0.2371,0.0022,0.2393,0.134209,32.21,-380.786301,-380.777687,-380.776743,-380.81961,9
96919,CN=C1CC2C(C#N)N12,3.9314,76.32,-0.2554,-0.0152,0.2401,0.123839,30.174,-396.890842,-396.882572,-396.881628,-396.924003,9
96920,CN=C1OC2C(C#C)C12,1.85,78.26,-0.246,0.0074,0.2534,0.122209,31.351,-400.673439,-400.664896,-400.663952,-400.707023,9
96921,CN=C1OC2C(C#N)C12,4.4546,73.16,-0.2698,-0.011,0.2587,0.111919,29.282,-416.778816,-416.770645,-416.769701,-416.812171,9
96922,CN=C1NC2C(C)C12O,2.0164,79.87,-0.229,0.0147,0.2437,0.157924,34.795,-419.167033,-419.157625,-419.156681,-419.201061,9
96923,CN=C1NC2C(N)C12O,2.3898,75.88,-0.2214,0.0179,0.2393,0.146514,34.832,-435.201164,-435.19173,-435.190786,-435.235146,9
96924,CN=C1NC2C(O)C12O,0.5994,72.48,-0.233,0.0118,0.2448,0.13451,33.443,-455.091204,-455.082113,-455.081169,-455.124924,9
96925,CN=C1OC2C(C)C12C,2.0733,83.04,-0.2441,0.0267,0.2708,0.168866,35.217,-403.126587,-403.116846,-403.115902,-403.161151,9
96926,CN=C1OC2C(C)C12N,2.8653,79.76,-0.2209,0.0238,0.2447,0.157774,35.023,-419.167063,-419.157484,-419.15654,-419.201371,9
96927,CN=C1OC2C(C)C12O,1.3526,75.98,-0.242,0.0154,0.2574,0.145248,33.976,-439.046737,-439.037385,-439.036441,-439.080902,9
96928,CN=C1OC2C(N)C12N,1.2594,75.93,-0.2245,0.0209,0.2454,0.147324,34.307,-435.213384,-435.204021,-435.203077,-435.24743,9
96929,CN=C1OC2C(O)C12C,1.8643,75.72,-0.2416,0.0182,0.2598,0.145448,33.766,-439.048691,-439.039394,-439.03845,-439.082785,9
96930,CN=C1OC2C(O)C12N,1.1394,72.12,-0.2417,0.0152,0.2569,0.134756,33.311,-455.093613,-455.084574,-455.08363,-455.127327,9
96931,CN=C1OC2C(O)C12O,0.8586,68.43,-0.2408,0.0117,0.2525,0.121734,32.614,-474.966792,-474.957831,-474.956887,-475.00047,9
96932,CN=C1CC2C(C)C2O1,2.4785,81.44,-0.2354,0.0301,0.2655,0.171013,33.039,-403.154034,-403.145108,-403.144164,-403.188039,9
96933,CN=C1CC2C(O)C2O1,2.671,74.22,-0.2365,0.0315,0.268,0.147159,31.847,-439.076393,-439.067619,-439.066675,-439.110662,9
96934,CN=C1NC2C(C)C2O1,3.1129,78.24,-0.2132,0.0571,0.2704,0.159642,32.646,-419.20526,-419.196388,-419.195444,-419.23912,9
96935,CN=C1NC2C(N)C2O1,2.1417,74.33,-0.2131,0.0495,0.2626,0.148649,32.321,-435.247629,-435.238818,-435.237874,-435.281565,9
96936,CN=C1NC2C(O)C2O1,2.9524,71.0,-0.2168,0.049,0.2658,0.135842,31.371,-455.125976,-455.117289,-455.116344,-455.159908,9
96937,CN=C1NC2C(C)OC12,3.6084,79.02,-0.2254,0.0177,0.2431,0.158708,32.69,-419.170928,-419.162048,-419.161104,-419.204848,9
96938,CN=C1OC2C(C)CC12,2.2515,82.15,-0.244,0.031,0.275,0.170719,32.925,-403.134771,-403.125831,-403.124886,-403.168873,9
96939,CN=C1OC2C(C)NC12,2.8966,78.92,-0.2326,0.0235,0.256,0.159067,32.465,-419.170438,-419.161618,-419.160674,-419.204304,9
96940,CN=C1OC2C(C)OC12,2.4904,75.32,-0.2494,0.0092,0.2585,0.146609,31.375,-439.053387,-439.044751,-439.043807,-439.087116,9
96941,CN=C1OC2C(O)CC12,1.3122,74.75,-0.2546,0.0212,0.2758,0.147544,31.356,-439.060133,-439.051689,-439.050745,-439.093662,9
96942,CN=C1OC2C(C=O)C12,2.8214,73.96,-0.2528,-0.0353,0.2175,0.12234,30.305,-437.852789,-437.844254,-437.84331,-437.886726,9
96943,CN=C1OC2C1C2(C)C,2.2995,83.79,-0.2428,0.0239,0.2667,0.168706,35.157,-403.124,-403.114478,-403.113533,-403.158186,9
96944,CN=C1OC2C1C2(C)O,2.5603,76.2,-0.241,0.0211,0.2621,0.144907,34.06,-439.046426,-439.037194,-439.03625,-439.080286,9
96945,CN=C1OC2C3CC1C23,2.5498,78.14,-0.2358,0.0283,0.2641,0.149309,28.736,-401.926743,-401.919348,-401.918404,-401.958885,9
96946,CN=C1OC2C3CN1C23,3.2886,74.34,-0.2413,0.0255,0.2668,0.137247,27.918,-417.955916,-417.948625,-417.947681,-417.988106,9
96947,CN=C1OC2C3NC1C23,3.2356,74.64,-0.2257,0.0188,0.2445,0.137683,28.14,-417.953041,-417.94578,-417.944836,-417.985053,9
96948,CN=C1OC2C3OC1C23,2.9862,71.19,-0.2334,0.0055,0.2389,0.124877,27.315,-437.835344,-437.828191,-437.827247,-437.867364,9
96949,CN=C1OC2C3CC2C13,2.3727,79.95,-0.2423,0.0248,0.2671,0.149282,28.353,-401.913978,-401.906671,-401.905727,-401.94612,9
96950,CN=C1OC2C3NC2C13,0.9031,75.94,-0.2389,0.015,0.2539,0.137712,27.737,-417.943642,-417.93643,-417.935486,-417.975725,9
96951,CN=C1OC2C3OC2C13,0.9734,71.88,-0.245,0.0097,0.2547,0.124461,27.365,-437.8191,-437.811928,-437.810984,-437.851163,9
96952,CN=C1OC2C3CC3C12,2.2966,77.8,-0.2459,0.0267,0.2726,0.148128,29.66,-401.897452,-401.88969,-401.888746,-401.930088,9
96953,CN=C1OC2C3CN3C12,2.0124,74.74,-0.2435,0.0067,0.2502,0.136337,28.843,-417.931633,-417.923982,-417.923038,-417.96417,9
96954,CN=C1OC2C3NC3C12,3.5888,74.66,-0.2365,0.0305,0.267,0.136436,28.92,-417.93198,-417.924343,-417.923399,-417.964553,9
96955,CN=C1OC2C3OC3C12,3.1153,70.8,-0.25,0.0216,0.2716,0.123718,28.118,-437.815189,-437.807663,-437.806718,-437.847675,9
96956,CN=C1OC2C=CCC12,2.2729,79.48,-0.2436,-0.002,0.2417,0.148845,29.669,-401.956988,-401.949005,-401.948061,-401.990154,9
96957,CN=C1OC2CC(C)C12,2.1922,81.8,-0.2435,0.0288,0.2723,0.170546,33.011,-403.134322,-403.125351,-403.124407,-403.168476,9
96958,CN=C1OC2CC(O)C12,2.0637,74.39,-0.2558,0.0144,0.2702,0.147263,31.57,-439.060137,-439.05159,-439.050646,-439.093787,9
96959,CN=C1OC2CN(C)C12,1.4834,79.06,-0.2185,0.0191,0.2375,0.158799,32.058,-419.16587,-419.157006,-419.156062,-419.199935,9
96960,CN=C1CC2CC(C2)O1,2.9458,81.53,-0.2369,0.0267,0.2636,0.172344,31.202,-403.152432,-403.144258,-403.143313,-403.186165,9
96961,CN=C1CN2CC(C2)O1,2.4749,77.87,-0.2234,0.0207,0.2441,0.160645,30.322,-419.177405,-419.16933,-419.168386,-419.212367,9
96962,CN=C1OC2CC1(C)C2,2.3155,82.24,-0.2415,0.0371,0.2786,0.171174,32.725,-403.147326,-403.1387,-403.137756,-403.180802,9
96963,CN=C1OC2CC1(O)C2,1.7214,75.07,-0.2513,0.0278,0.2791,0.148124,31.043,-439.076101,-439.068047,-439.067102,-439.108822,9
96964,CN=C1NC2CC12C#N,5.8227,78.81,-0.2503,-0.0032,0.2471,0.12447,30.56,-396.904299,-396.89594,-396.894996,-396.937542,9
96965,CN=C1OC2CC12C#C,1.9564,80.26,-0.2479,0.0115,0.2594,0.122013,31.875,-400.677951,-400.669299,-400.668355,-400.711441,9
96966,CN=C1OC2CC12C#N,4.2028,74.75,-0.2739,-0.0087,0.2651,0.111833,29.701,-416.782437,-416.774167,-416.773223,-416.815734,9
96967,CN=C1OC2CC12C=O,1.9842,74.42,-0.2572,-0.0414,0.2159,0.122285,30.581,-437.859399,-437.850787,-437.849843,-437.893156,9
96968,CN=C1OC2CC1C2=O,2.6444,73.28,-0.2391,-0.0343,0.2048,0.124295,28.819,-437.878182,-437.87041,-437.869466,-437.911008,9
96969,CN=C1OC2CC1C2C,2.6758,82.91,-0.2388,0.0377,0.2765,0.17169,32.278,-403.13956,-403.131078,-403.130134,-403.172798,9
96970,CN=C1OC2CC1C2O,2.8456,75.46,-0.2387,0.0316,0.2703,0.148035,31.06,-439.063711,-439.055482,-439.054538,-439.096936,9
96971,CN=C1OC2CC1C=C2,2.4664,78.99,-0.2374,-0.0109,0.2265,0.149628,29.046,-401.956092,-401.948618,-401.947674,-401.988539,9
96972,CN=C1OC2OC1C=C2,2.0899,71.1,-0.2486,-0.0238,0.2248,0.125309,27.7,-437.875545,-437.868303,-437.867359,-437.907623,9
96973,CN=C1CC2(C)CC2O1,2.5791,82.35,-0.2353,0.0292,0.2644,0.170361,33.617,-403.157603,-403.14862,-403.147676,-403.191521,9
96974,CN=C1CC2(O)CC2O1,2.4923,74.94,-0.2378,0.0253,0.2631,0.146628,32.497,-439.07876,-439.070082,-439.069138,-439.112391,9
96975,CN=C1CC2CC2(C)O1,2.6447,82.24,-0.2347,0.0302,0.265,0.170264,33.679,-403.161422,-403.152415,-403.151471,-403.195449,9
96976,CN=C1NC2(C)CC2O1,3.2192,79.41,-0.2133,0.0564,0.2697,0.159016,33.256,-419.209948,-419.20108,-419.200135,-419.243471,9
96977,CN=C1NC2CC2(C)O1,3.1968,79.09,-0.2131,0.0571,0.2702,0.159047,33.211,-419.212096,-419.203248,-419.202303,-419.24562,9
96978,CN=C1NC2CC2C1=O,5.3977,77.42,-0.2361,-0.052,0.1841,0.136525,30.482,-418.01613,-418.008006,-418.007062,-418.048983,9
96979,CN=C1OC2CC2C1=O,4.1788,74.29,-0.2465,-0.0617,0.1848,0.123746,29.465,-437.892295,-437.884181,-437.883237,-437.925897,9
96980,CN=C1OC2CC2C1C,2.3448,81.36,-0.2383,0.0279,0.2662,0.170915,33.136,-403.154814,-403.145954,-403.14501,-403.188626,9
96981,CN=C1OC2CC2C1O,1.9734,74.08,-0.2512,0.0143,0.2655,0.147736,31.498,-439.079079,-439.070642,-439.069698,-439.112493,9
96982,CN=C1OC2CC2C=C1,3.327,84.43,-0.2242,-0.0328,0.1914,0.148264,30.669,-401.943057,-401.934928,-401.933984,-401.976379,9
96983,CN=C1OC2CC3C2C13,2.7708,78.88,-0.2361,0.0297,0.2658,0.149237,28.764,-401.932742,-401.925277,-401.924333,-401.965354,9
96984,CN=C1OC2CC3C2N13,3.5641,74.86,-0.2464,0.0273,0.2737,0.137247,27.87,-417.969995,-417.962725,-417.961781,-418.002135,9
96985,CN=C1OC2CN3C2C13,2.4682,75.5,-0.2396,0.011,0.2506,0.137413,27.95,-417.965528,-417.958178,-417.957234,-417.997994,9
96986,CN=C1CC2CN=CN12,1.2101,80.22,-0.2318,0.0033,0.235,0.149389,29.522,-398.124401,-398.116482,-398.115538,-398.157215,9
96987,CN=C1OC2CC=CC12,2.2285,80.19,-0.2427,0.0072,0.2499,0.148794,29.692,-401.957537,-401.949599,-401.948655,-401.990427,9
96988,CN=C1NC2CCC12O,2.5921,79.26,-0.2259,0.025,0.2509,0.158788,33.64,-419.180813,-419.171753,-419.170809,-419.2146,9
96989,CN=C1NC2COC12C,3.1999,79.44,-0.2242,0.0202,0.2443,0.158261,33.256,-419.174455,-419.165384,-419.16444,-419.2083,9
96990,CN=C1OC2CCC12C,2.1372,82.2,-0.2429,0.0343,0.2772,0.170183,33.572,-403.138288,-403.129131,-403.128187,-403.172419,9
96991,CN=C1OC2CCC12N,1.2288,78.76,-0.2387,0.0286,0.2673,0.159344,33.205,-419.183111,-419.17403,-419.173086,-419.217206,9
96992,CN=C1OC2CCC12O,1.1901,75.37,-0.2544,0.0197,0.2741,0.146618,32.348,-439.063358,-439.054515,-439.05357,-439.097132,9
96993,CN=C1OC2CNC12C,2.9701,78.84,-0.2308,0.0288,0.2595,0.158622,33.033,-419.173066,-419.164028,-419.163084,-419.207007,9
96994,CN=C1OC2COC12C,2.3825,75.49,-0.2478,0.0133,0.2611,0.146067,32.012,-439.056505,-439.047628,-439.046683,-439.090365,9
96995,CN=C1OC2CC1CO2,1.9542,73.96,-0.2484,0.0284,0.2768,0.149796,28.816,-439.103158,-439.095593,-439.094649,-439.135742,9
96996,CN=C1OC2CCC1C2,2.6626,81.29,-0.2375,0.0384,0.2759,0.17374,30.443,-403.179543,-403.171668,-403.170724,-403.212471,9
96997,CN=C1OC2CCC1O2,2.1932,73.43,-0.2469,0.027,0.2739,0.149685,28.954,-439.105279,-439.097625,-439.09668,-439.138025,9
96998,CN=C1OC2CNC1C2,3.4079,77.9,-0.2306,0.0321,0.2628,0.16218,29.893,-419.212077,-419.204297,-419.203353,-419.244938,9
96999,CN=C1OC2COC1C2,2.9077,74.59,-0.2412,0.0228,0.2639,0.149429,28.991,-439.093005,-439.085382,-439.084437,-439.125659,9
97000,CN=C1OC2CCC2=C1,3.2496,85.71,-0.2266,-0.0277,0.1989,0.148314,30.103,-401.937748,-401.929741,-401.928797,-401.970773,9
97001,CN=C1OC2CNC2=C1,3.5268,82.97,-0.2196,-0.0286,0.191,0.136308,29.86,-417.968741,-417.960622,-417.959677,-418.002328,9
97002,CN=C1CC2CCC2O1,2.7212,81.56,-0.2397,0.0339,0.2736,0.172063,31.479,-403.161275,-403.152821,-403.151877,-403.195266,9
97003,CN=C1CC2OCC2O1,2.4869,74.57,-0.2465,0.0265,0.2731,0.148143,29.779,-439.082175,-439.074011,-439.073067,-439.115841,9
97004,CN=C1NC2CCOC12,3.7728,77.95,-0.2247,0.0252,0.2499,0.160681,31.135,-419.198725,-419.190323,-419.189379,-419.232378,9
97005,CN=C1OC2CCCC12,2.3692,81.71,-0.2448,0.033,0.2778,0.172575,31.351,-403.16291,-403.154466,-403.153522,-403.196646,9
97006,CN=C1OC2CCNC12,3.1032,78.08,-0.2362,0.0249,0.2611,0.161468,30.597,-419.204311,-419.196143,-419.195199,-419.237535,9
97007,CN=C1OC2CCOC12,2.5508,74.44,-0.2477,0.0171,0.2648,0.148678,29.685,-439.083623,-439.075532,-439.074588,-439.116967,9
97008,CN=C1OC2COCC12,2.3905,74.66,-0.2513,0.0265,0.2777,0.148798,29.498,-439.084164,-439.076138,-439.075194,-439.117314,9
97009,CC1=CNC(=NC)C1=O,5.5114,82.36,-0.2214,-0.071,0.1503,0.134988,32.759,-418.044786,-418.035503,-418.034558,-418.079239,9
97010,CC1=NCC(=NC)N1C,1.4772,85.55,-0.2074,0.0081,0.2155,0.170068,35.07,-399.365211,-399.355115,-399.35417,-399.40121,9
97011,CN=C1CN=C(N1)C#C,3.3562,83.08,-0.2286,-0.0428,0.1857,0.123168,32.144,-396.915734,-396.906734,-396.90579,-396.949923,9
97012,CN=C1CN=C(N1)C#N,2.952,76.98,-0.2498,-0.0681,0.1817,0.112599,30.285,-413.015419,-413.006691,-413.005747,-413.049635,9
97013,CN=C1CN=C(N1)C=O,0.6004,76.04,-0.2381,-0.0856,0.1525,0.123739,30.722,-434.097077,-434.088304,-434.087359,-434.131285,9
97014,CN=C1CN=C2CCN12,1.5378,82.68,-0.2171,0.0024,0.2195,0.14883,30.269,-398.121022,-398.112714,-398.11177,-398.154546,9
97015,CN=C1NC=C2COC12,3.7952,80.38,-0.2061,-0.0222,0.1839,0.136454,30.107,-417.958511,-417.950359,-417.949415,-417.9914,9
97016,C[NH+]=C1[CH-]C(=O)C=CN1,7.3503,80.24,-0.2044,-0.0018,0.2026,0.138292,31.373,-418.061686,-418.053447,-418.052503,-418.094402,9
97017,CN=C1CC=CC(=O)N1,2.0185,79.54,-0.2448,-0.0501,0.1947,0.136966,30.767,-418.066402,-418.057951,-418.057006,-418.100803,9
97018,CN=C1CC=CC(=O)O1,3.3215,75.61,-0.2606,-0.0591,0.2016,0.124016,29.89,-437.937453,-437.929099,-437.928154,-437.971361,9
97019,CN=C1CC=CC(C)O1,2.5723,84.88,-0.2382,0.0134,0.2516,0.170178,34.062,-403.16935,-403.159938,-403.158994,-403.204767,9
97020,CC1(C(=NC)NC=N1)C,3.0134,83.19,-0.2252,-0.0019,0.2233,0.169956,35.807,-399.361931,-399.352098,-399.351153,-399.396388,9
97021,CN=C1NC=CC11CO1,3.5487,78.85,-0.2078,-0.0188,0.189,0.135432,31.421,-417.994003,-417.985535,-417.984591,-418.027125,9
97022,CN=C1C2(CC2)N=CN1,2.767,82.09,-0.2128,-0.0056,0.2071,0.148119,31.794,-398.141898,-398.133237,-398.132292,-398.1757,9
97023,C[NH+]=C1NC=C[C-]1C#N,6.5587,80.62,-0.1919,0.0165,0.2084,0.126231,31.361,-396.980728,-396.972114,-396.971169,-397.014408,9
97024,CN=C1NC=NC1C#C,3.6717,78.79,-0.2356,-0.0132,0.2224,0.123245,32.045,-396.904636,-396.895616,-396.894672,-396.939051,9
97025,CN=C1CC=CN1C=O,1.7696,80.07,-0.2256,-0.0223,0.2033,0.135977,30.865,-418.042225,-418.033736,-418.032792,-418.07648,9
97026,CN=C1CN=CN1C=N,2.9596,80.58,-0.2353,-0.0232,0.2121,0.137101,30.657,-414.202297,-414.193778,-414.192834,-414.236115,9
97027,CN=C1CN=CN1C=O,2.0074,75.08,-0.2548,-0.0394,0.2154,0.124667,29.71,-434.100117,-434.091791,-434.090847,-434.133635,9
97028,CN=C1NC=NC1C=O,3.9373,73.83,-0.2322,-0.0312,0.201,0.123302,30.78,-434.085662,-434.076688,-434.075744,-434.120527,9
97029,CN=C1NC=CC2OC12,3.4162,79.35,-0.2108,-0.011,0.1998,0.137157,30.19,-418.003302,-417.995406,-417.994462,-418.035698,9
97030,CN=C1C(=O)CC=CN1,4.8571,81.58,-0.2145,-0.0557,0.1588,0.135871,31.595,-418.035404,-418.026715,-418.025771,-418.070136,9
97031,CN=C1NC=NCC1O,4.1185,77.2,-0.2432,-0.0181,0.225,0.148827,32.248,-435.285509,-435.276823,-435.275879,-435.318915,9
97032,CN=C1CCC(=O)N1C,1.2073,80.71,-0.2385,-0.0011,0.2375,0.159687,33.172,-419.263367,-419.254101,-419.253156,-419.297983,9
97033,CN=C1CNC(=O)N1C,3.3164,77.71,-0.2308,0.0103,0.2411,0.148126,32.986,-435.331142,-435.32168,-435.320736,-435.366034,9
97034,CN=C1COC(=N)N1C,2.444,79.8,-0.2276,0.0095,0.237,0.14774,32.617,-435.300991,-435.291556,-435.290612,-435.336512,9
97035,CN=C1COC(=O)N1C,3.4262,73.76,-0.2479,-0.0014,0.2465,0.135946,31.422,-455.2075,-455.198386,-455.197442,-455.242077,9
97036,CN=C1NCC(=O)C1O,4.0959,72.33,-0.233,-0.0434,0.1896,0.134538,32.941,-455.159789,-455.150546,-455.149602,-455.194201,9
97037,CN=C1NCC(=O)N1C,2.8455,77.61,-0.2309,0.0041,0.235,0.148205,32.861,-435.324977,-435.315661,-435.314717,-435.359403,9
97038,CN=C1OCC(=N)N1C,1.8971,80.14,-0.2263,0.0092,0.2355,0.147887,32.566,-435.299968,-435.290476,-435.289532,-435.335612,9
97039,CN=C1OCC(=O)C1C,1.1844,75.47,-0.2483,-0.0382,0.2101,0.145936,32.889,-439.12173,-439.112345,-439.111401,-439.15684,9
97040,CN=C1OCC(=O)C1O,2.6882,69.03,-0.2546,-0.053,0.2015,0.122254,31.535,-475.036008,-475.027032,-475.026088,-475.070372,9
97041,CN=C1N(C(=O)CO1)C,1.199,74.47,-0.2448,-0.0035,0.2413,0.135835,31.552,-455.20295,-455.193765,-455.192821,-455.237768,9
97042,CN=C1CCC(=O)CO1,0.5397,75.63,-0.2471,-0.0316,0.2155,0.147035,31.846,-439.11667,-439.107823,-439.106879,-439.151189,9
97043,CN=C1CNC(=O)CO1,1.8407,72.6,-0.2479,0.011,0.2589,0.136542,31.158,-455.182957,-455.174176,-455.173231,-455.217448,9
97044,CN=C1COC(=N)CN1,2.1962,77.56,-0.2306,0.0171,0.2477,0.148595,32.245,-435.279638,-435.270774,-435.269829,-435.313557,9
97045,CN=C1COC(=N)CO1,0.7571,74.5,-0.2602,-0.0023,0.2579,0.136026,30.941,-455.149388,-455.140554,-455.139609,-455.184079,9
97046,CN=C1COC(=O)CN1,3.8224,72.33,-0.2357,0.0013,0.237,0.13626,31.398,-455.179891,-455.171115,-455.170171,-455.213828,9
97047,CN=C1COC(=O)CO1,2.814,69.0,-0.264,-0.0098,0.2542,0.124064,29.854,-475.054686,-475.04622,-475.045276,-475.088696,9
97048,CN=C1NCC(=O)CO1,0.6485,73.07,-0.2271,-0.0371,0.19,0.136107,31.147,-455.167924,-455.159248,-455.158304,-455.201994,9
97049,CN=C1C=C(CO1)C#C,2.4899,91.43,-0.2325,-0.0566,0.1759,0.123044,31.422,-400.739951,-400.731139,-400.730195,-400.774579,9
97050,CN=C1OCC(=C1)C#N,2.4445,84.05,-0.2563,-0.0814,0.1749,0.112789,29.315,-416.841616,-416.83319,-416.832245,-416.875771,9
97051,CC1(CC(=NC)OC1)C,2.68,85.59,-0.2395,0.0366,0.2761,0.193149,36.664,-404.380191,-404.370223,-404.369279,-404.41567,9
97052,CN=C1CC(C)(O)CO1,3.0912,78.45,-0.242,0.0336,0.2756,0.169395,35.594,-440.306087,-440.296367,-440.295423,-440.341125,9
97053,CC1(CCC(=NC)O1)C,2.8911,85.41,-0.2366,0.0367,0.2732,0.192831,36.877,-404.387827,-404.377846,-404.376902,-404.423195,9
97054,CC1(OCC(=NC)O1)C,1.8378,78.35,-0.2488,0.0294,0.2782,0.168568,35.463,-440.313596,-440.303785,-440.302841,-440.3487,9
97055,CC1(COC(=NC)N1)C,3.3787,82.82,-0.2146,0.0648,0.2794,0.181918,36.203,-420.436687,-420.426852,-420.425908,-420.471518,9
97056,CC1=C(C(=NC)OC1)C,2.921,89.1,-0.2232,-0.0125,0.2108,0.169412,35.218,-403.189734,-403.179699,-403.178755,-403.225312,9
97057,CC1=C(COC1=NC)N,4.2809,86.51,-0.2003,0.0055,0.2058,0.158703,35.01,-419.240764,-419.230914,-419.22997,-419.276118,9
97058,CC1=CCC(=NC)OC1,3.1818,85.12,-0.2359,0.0127,0.2486,0.170007,34.254,-403.170385,-403.160767,-403.159823,-403.205919,9
97059,CN=C1CN=C(N)CO1,3.9362,77.85,-0.2331,0.0126,0.2457,0.148389,32.683,-435.282718,-435.273737,-435.272792,-435.317168,9
97060,CN=C1NCC(C)C1=O,5.129,80.86,-0.2304,-0.0496,0.1808,0.158954,33.877,-419.239415,-419.230034,-419.22909,-419.273755,9
97061,CN=C1NCC(O)C1=O,4.1098,73.7,-0.2397,-0.063,0.1767,0.135504,32.432,-455.161686,-455.152706,-455.151762,-455.195564,9
97062,CN=C1OCC(C)C1=O,3.8837,77.67,-0.2464,-0.0625,0.1839,0.146472,32.64,-439.116497,-439.107197,-439.106253,-439.151412,9
97063,CN=C1OCC(O)C1=O,2.4661,70.64,-0.2585,-0.0764,0.1821,0.123026,31.18,-475.037366,-475.02851,-475.027565,-475.071654,9
97064,CN=C1OCC(C)C1C,2.6122,85.4,-0.2388,0.034,0.2728,0.193913,36.226,-404.377645,-404.367686,-404.366742,-404.412895,9
97065,CN=C1OCC(C)C1O,2.1558,77.68,-0.2542,0.0234,0.2775,0.170725,34.523,-440.306059,-440.296622,-440.295677,-440.340406,9
97066,CN=C1OCC(O)C1C,2.9866,78.37,-0.2421,0.0305,0.2725,0.170184,35.143,-440.300167,-440.290366,-440.289422,-440.33533,9
97067,CN=C1OCC(O)C1O,1.4681,70.75,-0.2598,0.0161,0.2759,0.147703,32.552,-476.234282,-476.225421,-476.224477,-476.268097,9
97068,CN=C1OCC(C)C=C1,2.9747,88.62,-0.2341,-0.0265,0.2075,0.171109,33.624,-403.173692,-403.164568,-403.163624,-403.207946,9
97069,CN=C1OCC(O)C=C1,2.5835,80.88,-0.2401,-0.0323,0.2079,0.147333,32.593,-439.094165,-439.085169,-439.084225,-439.128427,9
97070,CN=C1CCC(C)CO1,2.7291,86.43,-0.2384,0.0253,0.2637,0.194692,35.309,-404.375484,-404.365983,-404.365038,-404.409949,9
97071,CN=C1CCC(O)CO1,2.4653,79.03,-0.2426,0.0209,0.2635,0.171171,34.109,-440.297908,-440.288678,-440.287734,-440.332128,9
97072,CN=C1CNC(C)CO1,2.9604,83.4,-0.2285,0.0261,0.2546,0.183313,34.635,-420.413184,-420.403782,-420.402837,-420.44764,9
97073,CN=C1COC(C)CO1,2.5386,79.69,-0.2407,0.0201,0.2608,0.170426,33.924,-440.293164,-440.2838,-440.282856,-440.327732,9
97074,CN=C1COC(=NC)N1,0.4349,81.43,-0.2318,0.0068,0.2386,0.147212,33.017,-435.293781,-435.284151,-435.283207,-435.329476,9
97075,CN=C1CC(CO1)C#C,2.024,82.41,-0.2462,0.0248,0.2711,0.146705,33.057,-401.933218,-401.923981,-401.923037,-401.968439,9
97076,CN=C1CC(CO1)C#N,4.0226,75.87,-0.2577,0.0057,0.2634,0.136445,30.864,-418.037863,-418.029061,-418.028117,-418.072628,9
97077,CN=C1CCC(O1)C#C,2.4021,80.91,-0.244,0.0249,0.2689,0.146673,32.951,-401.932275,-401.923181,-401.922237,-401.966923,9
97078,CN=C1CCC(O1)C#N,3.3912,75.9,-0.2589,0.0051,0.264,0.13617,31.023,-418.037211,-418.02838,-418.027436,-418.072209,9
97079,CN=C1COC(O1)C#C,1.3208,73.29,-0.2569,0.0136,0.2705,0.122605,31.306,-437.850119,-437.841265,-437.840321,-437.884591,9
97080,CN=C1COC(O1)C#N,2.5875,68.43,-0.2733,-0.0055,0.2678,0.112053,29.477,-453.952886,-453.944331,-453.943387,-453.987189,9
97081,CN=C1NC(CO1)C#C,2.8467,78.05,-0.2235,0.0247,0.2482,0.135754,32.233,-417.983779,-417.974771,-417.973827,-418.01842,9
97082,CN=C1NC(CO1)C#N,3.324,73.14,-0.2408,0.0042,0.245,0.125341,30.31,-434.08842,-434.07978,-434.078836,-434.122613,9
97083,CN=C1NCC(O1)C#N,3.0033,73.65,-0.2387,-0.0067,0.2321,0.125129,30.438,-434.086899,-434.078216,-434.077272,-434.121142,9
97084,CN=C1CC(CO1)C=O,2.0103,76.27,-0.2538,-0.0334,0.2204,0.146512,31.933,-439.109368,-439.100099,-439.099154,-439.145023,9
97085,CN=C1CCC(O1)C=O,3.7451,75.65,-0.2459,-0.0363,0.2096,0.146583,31.728,-439.110561,-439.101504,-439.10056,-439.145662,9
97086,CN=C1COC(O1)C=O,1.5218,69.36,-0.2559,-0.0487,0.2072,0.122109,30.578,-475.028932,-475.01983,-475.018886,-475.064526,9
97087,CN=C1NC(CO1)C=O,4.0354,72.68,-0.2263,-0.0448,0.1815,0.135529,31.065,-455.163407,-455.154449,-455.153505,-455.198272,9
97088,CN=C1OCC(C=O)=C1,0.6907,83.74,-0.2493,-0.0896,0.1597,0.123366,30.068,-437.916317,-437.907582,-437.906638,-437.951578,9
97089,CN=C1NCC1(N)C#N,4.9688,76.65,-0.2429,-0.003,0.2399,0.135447,34.071,-414.1748,-414.165086,-414.164142,-414.209688,9
97090,CN=C1NCC1(O)C#C,2.2403,78.26,-0.2286,0.0101,0.2387,0.13287,35.434,-417.948742,-417.938755,-417.937811,-417.983771,9
97091,CN=C1NCC1(O)C#N,4.692,73.17,-0.2459,-0.0086,0.2372,0.122374,33.511,-434.054332,-434.044579,-434.043635,-434.08952,9
97092,CN=C1OCC1(C)C#C,1.7642,81.31,-0.2519,0.0195,0.2713,0.144849,34.959,-401.909014,-401.899194,-401.89825,-401.943941,9
97093,CN=C1OCC1(C)C#N,3.9185,76.17,-0.27,-0.0004,0.2696,0.134593,32.884,-418.014864,-418.005412,-418.004467,-418.049555,9
97094,CN=C1OCC1(N)C#C,0.624,77.87,-0.2454,0.0077,0.2531,0.133934,34.518,-417.950935,-417.94123,-417.940285,-417.985735,9
97095,CN=C1OCC1(N)C#N,2.8023,72.9,-0.2723,-0.0107,0.2616,0.123669,32.447,-434.057107,-434.047767,-434.046823,-434.091722,9
97096,CN=C1OCC1(O)C#C,0.9268,74.3,-0.257,-0.0009,0.2561,0.121137,33.706,-437.830476,-437.820901,-437.819957,-437.86527,9
97097,CN=C1OCC1(O)C#N,3.0668,69.25,-0.277,-0.0224,0.2546,0.110705,31.733,-453.934185,-453.92496,-453.924016,-453.968742,9
97098,CN=C1NCC1(O)C=O,4.226,73.65,-0.2331,-0.0441,0.189,0.133482,33.646,-455.13312,-455.123534,-455.122589,-455.168015,9
97099,CN=C1OCC1(C)C=O,2.2012,76.07,-0.2541,-0.0381,0.216,0.145001,33.71,-439.089966,-439.080184,-439.07924,-439.125301,9
97100,CN=C1OCC1(O)C=O,2.3112,69.62,-0.2612,-0.0544,0.2068,0.121771,31.926,-475.014889,-475.005752,-475.004808,-475.049388,9
97101,CN=C1NCC11OC1C,3.4497,80.51,-0.2283,0.0129,0.2412,0.157601,34.219,-419.17614,-419.166678,-419.165734,-419.210526,9
97102,CN=C1OCC11CC1C,2.0735,83.66,-0.2408,0.0295,0.2703,0.169866,34.294,-403.134581,-403.125103,-403.124159,-403.169155,9
97103,CN=C1OCC11CC1O,2.2702,76.26,-0.2427,0.0189,0.2615,0.146611,32.584,-439.057676,-439.048746,-439.047802,-439.091664,9
97104,CN=C1OCC11CN1C,0.9293,80.44,-0.237,0.0164,0.2534,0.158147,33.355,-419.166656,-419.157364,-419.15642,-419.201006,9
97105,CN=C1OCC11NC1C,2.9541,80.36,-0.2433,0.0194,0.2627,0.158312,33.523,-419.17392,-419.164593,-419.163649,-419.208365,9
97106,CN=C1OCC11OC1C,2.1639,76.53,-0.2546,0.0066,0.2612,0.145622,32.781,-439.058639,-439.049428,-439.048484,-439.092982,9
97107,CN=C1NCC11CCO1,3.0982,79.42,-0.223,0.0181,0.241,0.158861,32.596,-419.17229,-419.163161,-419.162217,-419.20695,9
97108,CN=C1C2(CCC2)CO1,2.0226,82.6,-0.2448,0.0276,0.2724,0.170838,32.746,-403.133817,-403.124753,-403.123809,-403.168389,9
97109,CN=C1OCC11CCN1,0.9923,78.72,-0.2317,0.0196,0.2513,0.159835,31.959,-419.176479,-419.167614,-419.16667,-419.210652,9
97110,CN=C1OCC11CCO1,2.4052,75.39,-0.2482,0.0094,0.2576,0.146985,31.102,-439.054953,-439.046132,-439.045188,-439.08939,9
97111,CN=C1C2(COC2)CO1,1.9622,75.07,-0.2557,0.0163,0.2721,0.147153,30.895,-439.049919,-439.041115,-439.040171,-439.084341,9
97112,CN=C1OCC1C#CC,2.019,84.72,-0.2447,0.0264,0.2711,0.145568,33.952,-401.917261,-401.907112,-401.906168,-401.955016,9
97113,CC(=O)N1CCC1=NC,3.4607,82.89,-0.2384,-0.0104,0.228,0.157816,34.204,-419.241735,-419.231903,-419.230959,-419.277214,9
97114,CN=C1CCN1C(=O)N,4.5512,78.39,-0.2361,0.0062,0.2423,0.147642,33.651,-435.2975,-435.288098,-435.287154,-435.332316,9
97115,C[NH+]=C1NCC1C([O-])=O,1.2817,71.16,-0.1883,0.0458,0.2342,0.13335,34.312,-455.164408,-455.153713,-455.152769,-455.203281,9
97116,CN=C1OCC1C(C)=O,1.9472,75.99,-0.2513,-0.0242,0.2271,0.145384,33.29,-439.100678,-439.09102,-439.090075,-439.136238,9
97117,CN=C1OCC1C(N)=O,1.8052,71.92,-0.2508,0.0085,0.2593,0.135751,32.33,-455.175007,-455.165833,-455.164889,-455.209867,9
97118,CN=C1OCC1C(C)C,1.9374,85.76,-0.2468,0.0321,0.2788,0.192686,36.946,-404.354719,-404.344404,-404.34346,-404.390381,9
97119,CN=C1OCC1C(C)O,1.5256,78.57,-0.2486,0.0282,0.2768,0.16907,35.812,-440.280486,-440.270355,-440.269411,-440.316143,9
97120,CN=C1OCC1N(C)C,1.9457,83.2,-0.2202,0.0267,0.2469,0.181111,35.81,-420.382112,-420.372027,-420.371083,-420.41749,9
97121,CN=C1OCC1C1CC1,2.0262,82.74,-0.2454,0.0317,0.2771,0.170614,33.222,-403.128507,-403.119224,-403.11828,-403.163644,9
97122,CN=C1OCC1C1CN1,2.3875,77.7,-0.2388,0.0203,0.2591,0.160085,31.878,-419.170053,-419.161152,-419.160208,-419.204355,9
97123,CN=C1OCC1C1CO1,0.3198,75.33,-0.2539,0.0227,0.2766,0.146624,31.49,-439.050105,-439.041061,-439.040117,-439.085207,9
97124,CN=C1OCC1N1CC1,0.7058,78.42,-0.2326,0.021,0.2536,0.159045,32.153,-419.161856,-419.152842,-419.151898,-419.196424,9
97125,CN=C1OCC1CC#C,2.083,80.47,-0.2473,0.0261,0.2734,0.145576,33.789,-401.906019,-401.896394,-401.89545,-401.941498,9
97126,CN=C1OCC1CC#N,4.7933,75.67,-0.2619,0.012,0.2739,0.135342,31.707,-418.01313,-418.003874,-418.00293,-418.048452,9
97127,CN=C1NCC1OC=N,4.3533,78.34,-0.2336,0.0144,0.248,0.146551,33.374,-435.242241,-435.232481,-435.231537,-435.278028,9
97128,CN=C1NCC1OC=O,5.6942,73.56,-0.2393,0.0033,0.2426,0.134163,32.469,-455.144806,-455.13516,-455.134215,-455.180625,9
97129,CN=C1OCC1CC=O,2.9901,75.88,-0.2482,-0.0245,0.2237,0.14566,32.609,-439.085678,-439.076054,-439.07511,-439.121729,9
97130,CN=C1OCC1NC=O,2.2072,73.7,-0.2597,0.0118,0.2715,0.135233,31.832,-455.158292,-455.148904,-455.14796,-455.194718,9
97131,CN=C1OCC1OC=N,2.6321,74.19,-0.258,0.0024,0.2604,0.134714,31.734,-455.123699,-455.114321,-455.113377,-455.159289,9
97132,CN=C1OCC1OC=O,3.7591,69.5,-0.2694,-0.0094,0.2599,0.122338,30.81,-475.025849,-475.0166,-475.015656,-475.061522,9
97133,CN=C1NCC2(C)OC12,3.4306,79.64,-0.2222,0.0213,0.2436,0.158777,33.479,-419.206232,-419.197231,-419.196287,-419.239694,9
97134,CN=C1OCC2(C)CC12,2.8976,83.52,-0.2369,0.0314,0.2683,0.170938,33.392,-403.16133,-403.152389,-403.151445,-403.195005,9
97135,CN=C1OCC2(C)CN12,3.6211,79.65,-0.242,0.0335,0.2755,0.158958,32.552,-419.200515,-419.191654,-419.19071,-419.234295,9
97136,CN=C1OCC2(C)NC12,3.5428,80.14,-0.234,0.0226,0.2566,0.159454,32.629,-419.200159,-419.19135,-419.190405,-419.233747,9
97137,CN=C1OCC2(C)OC12,3.1278,76.33,-0.2467,0.0095,0.2563,0.146561,31.99,-439.084329,-439.07557,-439.074626,-439.117928,9
97138,CN=C1OCC2(O)CC12,3.3223,76.14,-0.2397,0.0269,0.2666,0.147126,32.329,-439.081659,-439.07297,-439.072026,-439.115151,9
97139,CN=C1CC2(CC2)CO1,2.6844,82.96,-0.2394,0.0353,0.2747,0.171105,32.857,-403.154318,-403.145392,-403.144448,-403.189179,9
97140,CN=C1CC2(CN2)CO1,2.4411,79.34,-0.2415,0.0305,0.272,0.159881,31.961,-419.195318,-419.186557,-419.185613,-419.229874,9
97141,CN=C1CC2(CO2)CO1,2.9747,75.83,-0.2449,0.0273,0.2721,0.146843,31.361,-439.077862,-439.069148,-439.068204,-439.112445,9
97142,CN=C1CCC2(O1)CC2,2.5849,82.94,-0.2336,0.0335,0.2671,0.170729,33.093,-403.157789,-403.148878,-403.147934,-403.192512,9
97143,CN=C1NC2(CC2)CO1,3.221,80.53,-0.2122,0.0629,0.2751,0.159751,32.53,-419.206393,-419.197615,-419.196671,-419.240333,9
97144,CN=C1OCC2C(C)C12,2.735,82.48,-0.2376,0.0297,0.2673,0.171554,32.837,-403.157605,-403.148781,-403.147836,-403.191292,9
97145,CN=C1OCC2C(C)N12,3.567,78.61,-0.2377,0.0346,0.2723,0.159444,32.043,-419.196355,-419.187538,-419.186594,-419.230505,9
97146,CN=C1OCC2C(O)C12,2.4836,75.17,-0.2458,0.0188,0.2646,0.148005,31.486,-439.079401,-439.070972,-439.070028,-439.112615,9
97147,CN=C1OCC2C1N2C,2.358,79.39,-0.2343,0.0168,0.251,0.159611,31.954,-419.188123,-419.179438,-419.178493,-419.221707,9
97148,CN=C1OCC2CC12C,2.5202,82.6,-0.2385,0.0326,0.2711,0.171052,33.379,-403.161996,-403.153043,-403.152099,-403.195593,9
97149,CN=C1OCC2CC12O,1.9741,75.72,-0.2403,0.0205,0.2608,0.147419,32.077,-439.085502,-439.076939,-439.075995,-439.118692,9
97150,CN=C1OCC2NC12C,3.1204,79.2,-0.2353,0.0254,0.2607,0.159545,32.613,-419.201212,-419.192392,-419.191448,-419.234766,9
97151,CN=C1OCC2OC12C,2.6734,75.44,-0.248,0.0119,0.26,0.146621,31.974,-439.085541,-439.076775,-439.075831,-439.119108,9
97152,CN=C1OCC2CC1C2,3.0407,82.08,-0.2393,0.0339,0.2732,0.172811,31.0,-403.152272,-403.144078,-403.143134,-403.18591,9
97153,CN=C1OCC2CC1N2,3.3412,78.72,-0.233,0.0282,0.2612,0.161529,30.258,-419.186628,-419.178586,-419.177642,-419.220312,9
97154,CN=C1OCC2CC1O2,2.917,75.13,-0.2408,0.017,0.2578,0.148788,29.573,-439.070983,-439.063069,-439.062124,-439.104057,9
97155,CN=C1CC2CC2CO1,2.9405,81.48,-0.2395,0.0312,0.2707,0.172213,32.034,-403.152246,-403.143761,-403.142816,-403.185783,9
97156,CN=C1CC2NC2CO1,3.1355,78.19,-0.2391,0.0312,0.2703,0.160864,31.213,-419.191383,-419.183044,-419.1821,-419.225036,9
97157,CN=C1CC2OC2CO1,1.8204,74.12,-0.2459,0.0231,0.2691,0.147838,30.571,-439.073029,-439.064703,-439.063759,-439.106868,9
97158,CN=C1CCC2CC2O1,2.8448,81.91,-0.2366,0.0324,0.269,0.171873,32.183,-403.150216,-403.141675,-403.140731,-403.184121,9
97159,CN=C1CN2CC2CO1,2.4931,78.36,-0.2321,0.0233,0.2554,0.160418,31.15,-419.185448,-419.177098,-419.176154,-419.218929,9
97160,CN=C1CNC2CC2O1,2.9886,79.04,-0.2226,0.0326,0.2552,0.16029,31.725,-419.18544,-419.177015,-419.176071,-419.219054,9
97161,CN=C1COC2CC2O1,2.4673,75.43,-0.2399,0.0234,0.2633,0.147588,30.728,-439.063341,-439.055046,-439.054102,-439.096923,9
97162,CN=C1OCC2CCC12,2.6707,81.57,-0.2399,0.0284,0.2683,0.172383,31.332,-403.156868,-403.148417,-403.147473,-403.190684,9
97163,CN=C1OCC2CCN12,3.5798,78.78,-0.2176,0.0492,0.2668,0.16105,30.32,-419.20023,-419.191883,-419.190939,-419.234077,9
97164,CN=C1OCC2COC12,3.5879,75.0,-0.2436,0.0076,0.2512,0.148618,29.588,-439.073028,-439.064846,-439.063902,-439.106551,9
97165,CN=C1OCC2OCC12,1.7088,74.59,-0.2487,0.0184,0.2671,0.148566,29.596,-439.078365,-439.070175,-439.069231,-439.112041,9
97166,CC1=CCOC(=NC)C1,2.9257,84.96,-0.236,0.0118,0.2478,0.170027,34.221,-403.171115,-403.161529,-403.160585,-403.206678,9
97167,CN=C1C(=CCO1)C#C,2.5814,85.37,-0.2335,-0.0454,0.1881,0.122947,31.453,-400.736315,-400.727515,-400.72657,-400.770925,9
97168,CN=C1C(=CCO1)C#N,5.3166,79.31,-0.2556,-0.0702,0.1854,0.112711,29.358,-416.839434,-416.831036,-416.830092,-416.873381,9
97169,CN=C1C(=CCO1)C=O,3.2052,78.04,-0.2475,-0.0773,0.1702,0.123247,30.181,-437.91392,-437.905146,-437.904202,-437.949079,9
97170,CN=C1C(=O)C=CCN1,4.2642,81.74,-0.2211,-0.07,0.1511,0.136732,30.954,-418.033529,-418.025086,-418.024141,-418.067013,9
97171,CN=C1OCC=CC1C,2.3849,84.41,-0.2387,0.0147,0.2533,0.170622,33.875,-403.164353,-403.154962,-403.154017,-403.19937,9
97172,CN=C1OCC=CC1O,3.0,76.35,-0.2541,-0.0008,0.2533,0.147238,32.168,-439.092722,-439.08388,-439.082936,-439.127094,9
97173,CN=C1C=CC=CCO1,2.5952,88.76,-0.2239,-0.0555,0.1684,0.148645,30.955,-401.96105,-401.952782,-401.951838,-401.994145,9
97174,CN=C1CCC=CCO1,2.1621,84.0,-0.2404,-0.001,0.2394,0.17145,33.099,-403.152914,-403.143925,-403.142981,-403.187392,9
97175,CN=C1CC(=N)OCO1,3.1292,73.67,-0.2588,0.0037,0.2625,0.136494,30.541,-455.163836,-455.155353,-455.154409,-455.197915,9
97176,CN=C1CC(=O)CCO1,3.3128,75.59,-0.2467,-0.0275,0.2191,0.146878,31.862,-439.119127,-439.110218,-439.109274,-439.154483,9
97177,CN=C1CC(=O)OCO1,3.5381,68.64,-0.2656,-0.01,0.2556,0.124192,29.681,-475.064536,-475.056178,-475.055234,-475.098529,9
97178,CN=C1CCCC(=O)N1,1.5191,80.75,-0.2465,-0.0124,0.2342,0.160941,32.22,-419.272042,-419.263378,-419.262434,-419.305745,9
97179,CN=C1CCCC(=O)O1,2.9795,76.74,-0.2566,-0.0116,0.245,0.14778,31.48,-439.142408,-439.133672,-439.132728,-439.1768,9
97180,CN=C1CCNC(=O)N1,2.2231,76.98,-0.2452,0.0022,0.2474,0.149995,31.788,-435.332612,-435.324015,-435.323071,-435.366139,9
97181,CN=C1CCNC(=O)O1,3.8282,73.29,-0.2567,0.0025,0.2592,0.13697,30.901,-455.20383,-455.195163,-455.194218,-455.238119,9
97182,CN=C1CCOC(=N)N1,1.698,78.97,-0.2326,0.0024,0.2349,0.149399,31.609,-435.300043,-435.291524,-435.290579,-435.333517,9
97183,CN=C1CCOC(=O)N1,2.5643,73.12,-0.2573,-0.0094,0.2479,0.137324,30.507,-455.205198,-455.196827,-455.195882,-455.238652,9
97184,CN=C1CCOC(=O)O1,3.672,69.55,-0.2681,-0.0086,0.2595,0.124186,29.653,-475.074715,-475.066285,-475.065341,-475.108915,9
97185,CN=C1CNCC(=O)N1,0.9739,76.87,-0.2343,-0.017,0.2173,0.149653,31.656,-435.306408,-435.297799,-435.296854,-435.340148,9
97186,CN=C1CNCC(=O)O1,1.9347,73.05,-0.244,-0.0167,0.2272,0.136559,30.858,-455.176973,-455.168319,-455.167375,-455.211385,9
97187,CN=C1COCC(=N)N1,1.9439,78.94,-0.2412,-0.0095,0.2318,0.14895,31.733,-435.278839,-435.270248,-435.269304,-435.312435,9
97188,CN=C1COCC(=O)N1,1.1877,73.7,-0.2575,-0.0219,0.2356,0.136706,30.789,-455.182301,-455.173826,-455.172881,-455.215893,9
97189,CN=C1COCC(=O)O1,1.7788,69.81,-0.2682,-0.0224,0.2457,0.123644,29.964,-475.052697,-475.044201,-475.043257,-475.086827,9
97190,CN=C1NC(=N)OCO1,2.812,72.59,-0.2368,0.0135,0.2504,0.125929,29.766,-471.233016,-471.224797,-471.223853,-471.266341,9
97191,CN=C1NC(=O)CCO1,3.0115,75.21,-0.2417,-0.0069,0.2348,0.13718,30.654,-455.201669,-455.193175,-455.192231,-455.235442,9
97192,CN=C1NC(=O)OCO1,3.248,66.88,-0.2564,0.0,0.2565,0.11393,28.638,-491.138268,-491.130235,-491.129291,-491.171449,9
97193,CN=C1NCCC(=O)N1,2.1288,77.97,-0.2243,-0.0062,0.2181,0.149858,31.719,-435.324452,-435.315858,-435.314914,-435.357996,9
97194,CC1=CC(=NC)OCC1,3.2502,90.2,-0.2271,-0.0209,0.2062,0.170891,33.8,-403.180108,-403.170863,-403.169918,-403.214543,9
97195,CN=C1C=C(CCO1)N,4.5446,87.88,-0.1981,-0.0011,0.197,0.16032,33.623,-419.233766,-419.224756,-419.223812,-419.267733,9
97196,CN=C1CC(C)CCO1,2.6563,86.53,-0.2385,0.0271,0.2656,0.194692,35.266,-404.375831,-404.366368,-404.365423,-404.410233,9
97197,CN=C1CC(C)OCO1,1.6364,79.34,-0.2458,0.0192,0.2651,0.170775,33.673,-440.302471,-440.29327,-440.292325,-440.336731,9
97198,CN=C1CC(O)CCO1,1.5241,79.15,-0.2432,0.0216,0.2648,0.171166,34.065,-440.300047,-440.290847,-440.289903,-440.334222,9
97199,CN=C1CCCC(C)O1,2.7021,86.35,-0.2376,0.0273,0.2649,0.194435,35.409,-404.379903,-404.370394,-404.36945,-404.414478,9
97200,CN=C1CCOC(C)O1,1.5906,79.23,-0.245,0.0194,0.2645,0.17056,33.784,-440.305884,-440.296679,-440.295735,-440.340149,9
97201,CN=C1CN(CCO1)C,2.6543,83.83,-0.2225,0.0259,0.2484,0.182918,34.24,-420.40623,-420.396878,-420.395934,-420.44068,9
97202,CN=C1CNCC(C)O1,2.5482,82.71,-0.2214,0.0234,0.2448,0.183216,34.783,-420.415166,-420.405723,-420.404779,-420.449785,9
97203,CN=C1COCC(C)O1,2.5857,79.26,-0.2408,0.0207,0.2616,0.1704,33.902,-440.293422,-440.284076,-440.283132,-440.328078,9
97204,CC1(CCOC1=NC)C,2.4009,84.91,-0.2393,0.0371,0.2764,0.193341,36.653,-404.380224,-404.370152,-404.369208,-404.416306,9
97205,CN=C1OCCC1(C)O,2.1299,77.76,-0.253,0.0247,0.2777,0.170049,35.194,-440.309552,-440.3,-440.299056,-440.343929,9
97206,CC1(C(=NC)OCO1)C,1.1138,77.76,-0.2513,0.0274,0.2787,0.169105,35.261,-440.307598,-440.297766,-440.296822,-440.342498,9
97207,CN=C1C2(CC2)CCO1,2.5519,82.7,-0.2362,0.0317,0.2678,0.171589,32.706,-403.158895,-403.15003,-403.149086,-403.193112,9
97208,CN=C1OCCC11CN1,2.1734,79.21,-0.2369,0.0202,0.2571,0.160622,31.668,-419.201965,-419.193268,-419.192324,-419.236173,9
97209,CN=C1OCCC11CO1,2.7715,75.6,-0.2456,0.0084,0.254,0.147334,31.198,-439.077254,-439.068591,-439.067647,-439.111443,9
97210,CN=C1C2(CC2)OCO1,1.2769,75.73,-0.244,0.0223,0.2662,0.147201,31.337,-439.07944,-439.070823,-439.069879,-439.113207,9
97211,CN=C1C(=NC)OCO1,3.0136,78.09,-0.256,-0.0317,0.2244,0.134624,31.679,-455.155922,-455.146374,-455.14543,-455.192003,9
97212,CN=C1OCCC1C#C,2.5149,80.72,-0.244,0.0191,0.2631,0.146901,32.913,-401.930151,-401.92098,-401.920036,-401.964939,9
97213,CN=C1OCCC1C#N,4.4015,75.73,-0.2623,0.0002,0.2625,0.136622,30.863,-418.036944,-418.028135,-418.027191,-418.071436,9
97214,CN=C1OCOC1C#C,1.4006,73.28,-0.2563,0.0096,0.2659,0.122864,31.274,-437.848763,-437.839865,-437.838921,-437.883146,9
97215,CN=C1OCOC1C#N,3.6427,68.38,-0.2755,-0.0105,0.265,0.112425,29.347,-453.952772,-453.944194,-453.94325,-453.986975,9
97216,CN=C1CCCN1C=O,2.0084,80.5,-0.246,-0.0156,0.2304,0.160546,32.02,-419.249658,-419.240938,-419.239994,-419.283362,9
97217,CN=C1NCCN1C=O,6.293,77.73,-0.2234,0.0026,0.226,0.147947,32.407,-435.295753,-435.286387,-435.285443,-435.33058,9
97218,CN=C1OCCC1C=O,1.9426,75.54,-0.2498,-0.0333,0.2164,0.147048,31.604,-439.113364,-439.104232,-439.103288,-439.148653,9
97219,CN=C1OCCN1C=N,1.6981,79.85,-0.2237,0.0086,0.2323,0.148961,31.508,-435.290353,-435.281301,-435.280357,-435.325009,9
97220,CN=C1N(CCO1)C=O,5.4099,74.36,-0.2406,-0.0069,0.2337,0.136042,30.694,-455.175814,-455.166913,-455.165969,-455.210345,9
97221,CN=C1OCOC1C=O,1.5812,68.42,-0.2543,-0.0403,0.214,0.122805,30.113,-475.030024,-475.021119,-475.020175,-475.064993,9
97222,CN=C1COCC2CN12,1.897,78.96,-0.2257,0.0085,0.2342,0.159969,31.308,-419.171534,-419.163131,-419.162187,-419.20503,9
97223,CN=C1OCCC2CC12,2.7217,83.07,-0.2376,0.0246,0.2622,0.172448,32.038,-403.151466,-403.143,-403.142056,-403.184894,9
97224,CN=C1OCCC2CN12,3.8498,79.3,-0.2189,0.0426,0.2614,0.160521,31.096,-419.191175,-419.182839,-419.181895,-419.224544,9
97225,CN=C1OCCC2NC12,3.0474,79.67,-0.2386,0.0161,0.2546,0.161047,31.204,-419.191683,-419.18336,-419.182416,-419.225004,9
97226,CN=C1OCCC2OC12,3.2917,75.98,-0.2506,0.0028,0.2533,0.148276,30.434,-439.074569,-439.066356,-439.065412,-439.10777,9
97227,CN=C1OCCN2CC12,2.1213,79.69,-0.232,0.0152,0.2473,0.160375,31.185,-419.183622,-419.175203,-419.174259,-419.2174,9
97228,CN=C1OCOC2CC12,1.5222,75.77,-0.2467,0.015,0.2618,0.148388,30.409,-439.074093,-439.065935,-439.064991,-439.10728,9
97229,CC1=CCCOC1=NC,2.5791,87.6,-0.2326,-0.0215,0.2111,0.170997,33.799,-403.178536,-403.1693,-403.168356,-403.212955,9
97230,CN=C1C(=NCCO1)N,0.9541,79.25,-0.2288,-0.0266,0.2022,0.149085,32.363,-435.291578,-435.282829,-435.281885,-435.32538,9
97231,CN=C1CC=CCCO1,2.1934,84.08,-0.2379,0.01,0.2479,0.171321,33.14,-403.154711,-403.14566,-403.144716,-403.18951,9
97232,CN=C1CN=COCO1,2.5195,72.73,-0.2533,0.0037,0.257,0.136829,30.071,-455.146036,-455.137578,-455.136634,-455.180339,9
97233,CN=C1NC=NCCO1,1.1183,79.99,-0.2238,0.0022,0.226,0.149557,31.123,-435.280272,-435.271693,-435.270749,-435.314124,9
97234,CN=C1C(=O)CCCN1,5.4332,80.83,-0.2267,-0.0447,0.182,0.160045,32.798,-419.234899,-419.226003,-419.225059,-419.268921,9
97235,CN=C1C(=O)NCCN1,4.5074,78.37,-0.2224,-0.0286,0.1938,0.149873,31.871,-435.304621,-435.296014,-435.29507,-435.338185,9
97236,CN=C1NCCOC1=N,3.7265,79.15,-0.2196,-0.0302,0.1894,0.149201,31.7,-435.274705,-435.266154,-435.26521,-435.308456,9
97237,CN=C1C(=O)OCCN1,4.2526,74.3,-0.2303,-0.0448,0.1855,0.136948,30.911,-455.17611,-455.167654,-455.16671,-455.209625,9
97238,CN=C1C(=O)CCCO1,4.6343,77.13,-0.2479,-0.0584,0.1896,0.147255,31.665,-439.110306,-439.101432,-439.100488,-439.145226,9
97239,CN=C1OCCNC1=N,4.1726,78.29,-0.2258,-0.0265,0.1993,0.14941,31.632,-435.282771,-435.274021,-435.273077,-435.317266,9
97240,CN=C1C(=O)NCCO1,5.4671,74.26,-0.251,-0.0312,0.2198,0.136778,30.972,-455.178252,-455.169583,-455.168639,-455.212449,9
97241,CN=C1OCCOC1=N,4.7914,74.88,-0.2503,-0.0325,0.2178,0.136098,30.696,-455.149046,-455.140426,-455.139482,-455.183371,9
97242,CN=C1C(=O)OCCO1,3.3644,69.8,-0.2492,-0.053,0.1962,0.124156,29.834,-475.04783,-475.039503,-475.038559,-475.081442,9
97243,CN=C1C(=O)COCO1,3.2001,70.04,-0.2556,-0.0709,0.1847,0.123462,29.959,-475.029831,-475.021244,-475.0203,-475.064452,9
97244,CN=C1OCCCC1C,2.4415,85.81,-0.2391,0.0246,0.2638,0.194704,35.266,-404.374859,-404.36536,-404.364416,-404.409417,9
97245,CN=C1OCCCC1O,3.0403,78.11,-0.2497,0.0258,0.2755,0.171645,33.537,-440.302568,-440.293356,-440.292412,-440.337643,9
97246,CN=C1OCCNC1C,2.6477,82.82,-0.2286,0.0251,0.2537,0.183439,34.523,-420.412561,-420.403212,-420.402268,-420.447003,9
97247,CN=C1OCCOC1C,2.1642,79.14,-0.2405,0.0188,0.2593,0.170585,33.784,-440.292126,-440.282837,-440.281892,-440.326667,9
97248,CN=C1OCOCC1C,1.3556,78.24,-0.2469,0.0177,0.2645,0.171253,33.401,-440.29637,-440.287206,-440.286261,-440.33057,9
97249,CN=C1OCOCC1O,1.9991,71.0,-0.2589,0.0163,0.2752,0.14786,31.823,-476.222624,-476.213797,-476.212853,-476.256808,9
97250,CN=C1C=CCCCO1,3.2676,88.93,-0.2273,-0.0224,0.2049,0.172032,32.694,-403.164418,-403.155591,-403.154646,-403.198434,9
97251,CN=C1OCCNC=C1,4.7788,86.94,-0.1932,-0.0029,0.1903,0.160836,32.552,-419.216401,-419.207564,-419.20662,-419.250339,9
97252,CN=C1OCOCC=C1,2.6108,81.77,-0.2365,-0.0312,0.2052,0.148228,30.943,-439.088005,-439.079494,-439.07855,-439.121808,9
97253,CN=C1CCCCCO1,2.8072,85.83,-0.2363,0.0279,0.2641,0.195526,34.528,-404.363354,-404.354052,-404.353108,-404.39791,9
97254,CN=C1CCCOCO1,2.3783,78.86,-0.2409,0.0229,0.2638,0.171909,32.706,-440.289746,-440.280794,-440.27985,-440.324022,9
97255,CN=C1CCOCCO1,1.6219,78.88,-0.2436,0.0206,0.2641,0.171335,33.016,-440.279757,-440.270697,-440.269752,-440.314152,9
97256,CN=C1COCCCO1,3.0898,79.19,-0.2419,0.0209,0.2628,0.171582,32.883,-440.280927,-440.271909,-440.270965,-440.315345,9
97257,CC(=O)C(N=CN)C#N,4.2626,74.91,-0.244,-0.0315,0.2125,0.121487,34.588,-434.095189,-434.085195,-434.084251,-434.131083,9
97258,NC=NC(C#C)C(N)=O,0.6174,76.39,-0.227,0.014,0.241,0.122125,35.897,-434.061467,-434.051448,-434.050504,-434.097304,9
97259,NC=[NH+]C(C#C)C([O-])=O,3.0599,87.84,-0.1528,-0.0143,0.1385,0.106386,37.365,-453.921194,-453.909317,-453.908373,-453.961549,9
97260,NC=N[C-](C#N)C(N)=[NH2+],4.3666,87.0,-0.1784,0.0024,0.1808,0.125231,35.347,-430.282892,-430.273312,-430.272368,-430.317114,9
97261,CC(C#C)(C#C)N=CN,2.5875,84.86,-0.2341,0.0207,0.2548,0.131768,38.126,-380.796691,-380.786385,-380.785441,-380.831534,9
97262,CC(N=CN)(C#C)C#N,5.9093,79.52,-0.2502,0.0033,0.2535,0.12136,36.176,-396.904826,-396.894783,-396.893839,-396.939614,9
97263,CC(C#N)(C#N)N=CN,5.6565,74.56,-0.2647,-0.0148,0.2499,0.110729,34.407,-413.010099,-413.000221,-412.999277,-413.044939,9
97264,CC(C)([NH+]=CN)C([O-])=O,7.1387,75.48,-0.2408,0.0033,0.2442,0.15712,37.22,-456.396333,-456.386045,-456.385101,-456.4326,9
97265,CC(C=O)(N=CN)C#N,5.309,74.47,-0.2459,-0.0357,0.2103,0.121237,35.137,-434.088988,-434.078866,-434.077922,-434.124536,9
97266,CN=CN(C)C(=N)C#N,1.9413,84.81,-0.2452,-0.0638,0.1814,0.134916,34.037,-414.200532,-414.19059,-414.189646,-414.236195,9
97267,CN=CN(C)C(=O)C#C,2.2659,85.67,-0.2471,-0.051,0.1961,0.13321,34.906,-417.998904,-417.98886,-417.987916,-418.034211,9
97268,CN=CN(C)C(=O)C#N,3.7906,79.76,-0.2692,-0.0749,0.1943,0.122655,33.101,-434.099365,-434.089635,-434.088691,-434.134454,9
97269,CN=CN(C)C(=N)C=O,2.0665,83.39,-0.2328,-0.0846,0.1482,0.145769,34.612,-435.271405,-435.261304,-435.26036,-435.307705,9
97270,CN=CN(C)C(=O)C=O,1.1498,78.68,-0.2535,-0.0892,0.1642,0.133315,33.858,-455.172312,-455.162268,-455.161324,-455.208581,9
97271,CC(CC([O-])=O)[NH+]=CN,7.9035,77.03,-0.2378,0.0057,0.2435,0.158511,35.676,-456.395388,-456.385588,-456.384643,-456.430464,9
97272,C[NH+]=CN(C)CC([O-])=O,3.8029,72.75,-0.2324,0.0142,0.2466,0.159306,33.258,-456.36994,-456.360733,-456.359789,-456.404156,9
97273,CC(=O)C(C=O)N=CN,3.6188,74.84,-0.2307,-0.0317,0.199,0.132092,35.249,-455.172164,-455.161994,-455.16105,-455.208167,9
97274,CC(=O)N(C=N)C=NC,4.0925,81.97,-0.2464,-0.0201,0.2263,0.145351,34.885,-435.287855,-435.277795,-435.276851,-435.323498,9
97275,CN=CN(C=N)C(=O)N,1.9726,77.61,-0.2491,-0.0202,0.2289,0.135906,33.612,-451.375934,-451.366526,-451.365582,-451.410507,9
97276,CC(=N)N(C=NC)C=O,2.2153,80.87,-0.2509,-0.0252,0.2257,0.14591,34.516,-435.296869,-435.28696,-435.286016,-435.3324,9
97277,CC(=O)N(C=NC)C=O,1.3621,76.1,-0.2591,-0.037,0.2221,0.133252,33.808,-455.198084,-455.188225,-455.187281,-455.233679,9
97278,CN=CN(C=O)C(=N)N,1.4078,77.11,-0.2424,-0.0294,0.2129,0.135412,33.866,-451.361055,-451.351531,-451.350587,-451.396149,9
97279,CN=CN(C=O)C(=O)N,0.4087,72.12,-0.2603,-0.037,0.2233,0.123283,32.889,-471.27216,-471.262778,-471.261834,-471.306936,9
97280,NC=NC(C=O)C(N)=O,1.6839,70.95,-0.2346,-0.0364,0.1983,0.122681,34.14,-471.246843,-471.237315,-471.23637,-471.281666,9
97281,CC(C)N(C=NC)C=O,3.5957,85.93,-0.242,-0.0199,0.2221,0.180265,37.744,-420.440388,-420.429699,-420.428755,-420.476385,9
97282,CN=CN(C=O)C1CC1,3.7621,83.46,-0.2344,-0.0206,0.2139,0.158074,33.963,-419.210518,-419.200952,-419.200008,-419.245723,9
97283,CN=CN(C=N)C=NC,0.5579,90.51,-0.2297,-0.0114,0.2183,0.158141,35.334,-415.394222,-415.38403,-415.383086,-415.429707,9
97284,CN=CN(C=NC)C=O,2.3972,84.74,-0.2484,-0.028,0.2204,0.145553,34.449,-435.291763,-435.281688,-435.280744,-435.327258,9
97285,CN=CN(CC#C)C=N,1.5847,86.96,-0.2277,-0.0084,0.2193,0.145624,35.363,-398.092915,-398.08279,-398.081846,-398.129176,9
97286,CN=CN(CC#C)C=O,3.5529,81.04,-0.2502,-0.0236,0.2266,0.133157,34.405,-417.991372,-417.981384,-417.98044,-418.027365,9
97287,CN=CN(CC#N)C=N,3.5435,81.72,-0.2443,-0.0226,0.2217,0.135267,33.319,-414.19876,-414.189005,-414.188061,-414.234919,9
97288,CN=CN(CC#N)C=O,3.5761,76.08,-0.2669,-0.0384,0.2285,0.122701,32.42,-434.096103,-434.086457,-434.085513,-434.131987,9
97289,CN=CN(CC=O)C=O,2.854,76.45,-0.2529,-0.048,0.2049,0.132816,33.396,-455.170938,-455.160909,-455.159965,-455.207631,9
97290,NC=[NH+]C1(CC1)C([O-])=O,2.9268,68.99,-0.2379,0.0149,0.2528,0.137597,30.868,-455.169317,-455.161273,-455.160329,-455.202078,9
97291,C1C(CO1)(C#N)N=CN,4.5032,73.95,-0.2492,0.01,0.2593,0.12381,32.089,-434.05435,-434.045281,-434.044337,-434.088823,9
97292,CN=CN1C(C)C1C#N,4.2162,81.55,-0.2448,0.0016,0.2464,0.145871,33.986,-398.112924,-398.103304,-398.10236,-398.147563,9
97293,CN=CN1C(C)CC1=O,4.8686,84.45,-0.2394,-0.0156,0.2238,0.157676,34.02,-419.234963,-419.225396,-419.224452,-419.269871,9
97294,CN=CN1C2CC1C2=O,3.0299,79.28,-0.2347,-0.0091,0.2256,0.134675,30.489,-417.937938,-417.929696,-417.928751,-417.971033,9
97295,CN=CN1C2CC2C1=O,4.8583,80.27,-0.2349,-0.015,0.2198,0.13511,30.722,-417.993854,-417.985384,-417.98444,-418.027534,9
97296,CN=CN1C=NC2CC12,3.252,85.32,-0.2148,-0.0127,0.2021,0.148674,30.407,-398.123357,-398.115195,-398.114251,-398.156495,9
97297,CN=CN1C=CCC1=O,1.739,82.74,-0.2212,-0.0175,0.2037,0.136091,30.821,-418.057917,-418.049517,-418.048573,-418.091165,9
97298,CN=CN1C=NCC1=N,1.1248,82.75,-0.2317,-0.0183,0.2135,0.137211,30.467,-414.214843,-414.206441,-414.205497,-414.248199,9
97299,CN=CN1C=NCC1=O,1.3931,77.49,-0.2519,-0.0289,0.223,0.124794,29.582,-434.115528,-434.107273,-434.106329,-434.148777,9
97300,CN=CN1CC(C)C1=O,4.5723,85.02,-0.2397,-0.0159,0.2237,0.157939,33.884,-419.232464,-419.222799,-419.221855,-419.267586,9
97301,CN=CN1CC(N)C1=N,2.896,85.04,-0.2254,-0.01,0.2154,0.159732,34.238,-415.377175,-415.367554,-415.366609,-415.412065,9
97302,CN=CN1CC(O)C1=N,2.9851,81.14,-0.2311,-0.0158,0.2153,0.146776,33.508,-435.25555,-435.246007,-435.245063,-435.290491,9
97303,CN=CN1CC(O)C1=O,3.383,77.52,-0.2437,-0.0261,0.2177,0.13428,32.687,-455.151746,-455.142284,-455.14134,-455.186763,9
97304,CN=CN1CC1(C)C#N,3.9852,83.5,-0.2545,-0.009,0.2456,0.145687,34.312,-398.115219,-398.105602,-398.104658,-398.149758,9
97305,C[NH+]=CN1CC1C([O-])=O,3.1038,68.74,-0.2531,0.0014,0.2545,0.137094,29.99,-455.150049,-455.142021,-455.141077,-455.182866,9
97306,NC=[NH+]C1CC1C([O-])=O,7.5296,76.16,-0.2331,0.0004,0.2336,0.136013,32.545,-455.177325,-455.168535,-455.167591,-455.211248,9
97307,CN=CN1CC=CC1=O,2.7709,81.93,-0.2397,-0.0459,0.1938,0.136687,30.385,-418.060954,-418.052627,-418.051683,-418.0942,9
97308,CN=CN1CCCC1=O,2.342,83.3,-0.2389,-0.0117,0.2272,0.160457,32.07,-419.265966,-419.257135,-419.256191,-419.299838,9
97309,CN=CN1CCNC1=O,3.0391,79.57,-0.2313,0.0104,0.2417,0.149554,31.464,-435.324487,-435.315731,-435.314787,-435.358321,9
97310,CN=CN1CCOC1=N,2.283,80.33,-0.2262,0.0089,0.2351,0.148894,31.387,-435.293765,-435.28497,-435.284026,-435.327812,9
97311,CN=CN1CCOC1=O,5.8497,74.99,-0.2444,-0.003,0.2414,0.136272,30.425,-455.186475,-455.177693,-455.176749,-455.220881,9
97312,NC=[NH+]CC#CC([O-])=O,5.4861,75.37,-0.2446,-0.0418,0.2028,0.111067,33.32,-453.942466,-453.932684,-453.93174,-453.979777,9
97313,CC#CC(=O)NC=NC,2.9389,90.58,-0.2475,-0.0423,0.2052,0.133502,34.83,-418.019491,-418.009,-418.008055,-418.057608,9
97314,CC#CC(=O)OC=NC,1.793,84.37,-0.2631,-0.0523,0.2108,0.12051,33.797,-437.887616,-437.877243,-437.876299,-437.925665,9
97315,CC(=O)C(=N)NC=NC,2.6088,84.24,-0.2328,-0.0737,0.1591,0.145786,35.15,-435.298092,-435.288038,-435.287094,-435.333744,9
97316,CN=CNC(=N)C(=O)N,3.315,79.06,-0.2392,-0.0468,0.1924,0.135976,34.341,-451.365411,-451.355748,-451.354804,-451.400534,9
97317,C[NH+]=CNC(=N)C([O-])=O,7.9819,75.59,-0.2463,-0.0557,0.1906,0.124256,32.265,-471.252345,-471.242853,-471.241909,-471.288456,9
97318,CC(=O)C(=O)NC=NC,1.8998,77.88,-0.2381,-0.0752,0.1628,0.133056,34.233,-455.191416,-455.181318,-455.180374,-455.227518,9
97319,CN=CNC(=O)C(=N)N,2.7009,79.16,-0.2381,-0.0401,0.198,0.135311,34.544,-451.366827,-451.356961,-451.356017,-451.402246,9
97320,CN=CNC(=O)C(=O)N,1.0151,73.97,-0.2393,-0.0515,0.1878,0.123566,33.276,-471.268875,-471.259348,-471.258404,-471.303895,9
97321,CC(=O)C(=O)OC=NC,2.447,72.94,-0.2597,-0.0856,0.1741,0.119859,33.569,-475.060832,-475.050706,-475.049762,-475.097606,9
97322,CN=COC(=O)C(=N)N,2.9157,74.34,-0.2537,-0.0549,0.1987,0.122289,33.762,-471.232746,-471.223023,-471.222078,-471.26834,9
97323,CN=COC(=O)C(=O)N,3.8515,68.78,-0.2658,-0.0646,0.2012,0.109979,33.025,-491.133692,-491.124002,-491.123058,-491.169395,9
97324,NC=[NH+]CC(=O)C([O-])=O,18.2804,70.14,-0.1725,-0.0824,0.0901,0.110168,32.508,-491.080226,-491.070736,-491.069792,-491.116559,9
97325,CC(C)C(=O)NC=NC,1.8219,87.97,-0.2472,-0.0126,0.2345,0.18055,37.997,-420.456534,-420.445694,-420.44475,-420.493577,9
97326,CN=CNC(=O)C(C)O,2.2761,80.56,-0.2573,-0.0243,0.233,0.157214,36.338,-456.383962,-456.373645,-456.372701,-456.420008,9
97327,CN=CNC(=O)N(C)C,3.1297,85.64,-0.2338,0.0121,0.2458,0.169208,37.225,-436.506055,-436.495038,-436.494094,-436.543222,9
97328,CC(C)C(=O)OC=NC,0.5606,81.81,-0.26,-0.0174,0.2426,0.167441,37.1,-440.328435,-440.317655,-440.316711,-440.365405,9
97329,CN=COC(=O)C(C)N,1.4135,78.36,-0.2434,-0.021,0.2224,0.156663,36.616,-456.370485,-456.359851,-456.358907,-456.407085,9
97330,CN=COC(=O)C(C)O,1.8029,74.79,-0.2727,-0.03,0.2427,0.144011,35.652,-476.253593,-476.243226,-476.242282,-476.289925,9
97331,CN=COC(=O)N(C)C,1.8749,80.37,-0.2491,0.0098,0.2588,0.156712,35.99,-456.382784,-456.372041,-456.371097,-456.419522,9
97332,CN=CNC(=O)C1CC1,1.9914,86.54,-0.2454,-0.0128,0.2327,0.15892,33.991,-419.236774,-419.227263,-419.226319,-419.271854,9
97333,CN=CNC(=O)C1CN1,1.7102,83.03,-0.2543,-0.0242,0.2301,0.147849,32.899,-435.276378,-435.267056,-435.266112,-435.311262,9
97334,CN=CNC(=O)C1CO1,1.5385,77.3,-0.2516,-0.0242,0.2274,0.134892,32.183,-455.154021,-455.144848,-455.143904,-455.188719,9
97335,CN=CNC(=O)N1CC1,2.2736,82.17,-0.2432,-0.0044,0.2388,0.147173,33.036,-435.278494,-435.269067,-435.268123,-435.313686,9
97336,CN=COC(=O)C1CC1,0.9924,80.52,-0.2598,-0.0184,0.2414,0.145919,33.011,-439.10808,-439.098649,-439.097705,-439.143346,9
97337,CN=COC(=O)C1CN1,1.3857,77.08,-0.2668,-0.0305,0.2363,0.134789,31.964,-455.146145,-455.13689,-455.135946,-455.181232,9
97338,CN=COC(=O)C1CO1,1.36,71.76,-0.2667,-0.0353,0.2314,0.121602,31.404,-475.019591,-475.010357,-475.009413,-475.054896,9
97339,CN=COC(=O)N1CC1,1.7103,76.53,-0.2597,-0.0054,0.2542,0.134274,32.017,-455.148013,-455.138689,-455.137745,-455.183203,9
97340,CN=CNC(=O)CC#C,1.6807,82.4,-0.2508,-0.0176,0.2332,0.133467,34.667,-418.01193,-418.002009,-418.001065,-418.047889,9
97341,CN=CNC(=O)CC#N,1.6913,77.69,-0.2643,-0.0321,0.2323,0.122993,32.74,-434.116709,-434.107096,-434.106151,-434.152597,9
97342,CN=COC(=O)CC#C,0.1378,76.29,-0.2632,-0.0267,0.2365,0.120313,33.834,-437.87756,-437.867597,-437.866653,-437.914313,9
97343,CN=COC(=O)CC#N,4.0125,72.29,-0.2799,-0.0396,0.2404,0.109749,31.953,-453.983831,-453.974202,-453.973258,-454.019902,9
97344,CN=CNC(=O)CC=O,2.2692,79.0,-0.2545,-0.0383,0.2163,0.133371,33.636,-455.187858,-455.17792,-455.176976,-455.224384,9
97345,CN=CNC(=O)NC=N,4.2358,81.85,-0.2446,-0.0156,0.229,0.135151,34.122,-451.361615,-451.351561,-451.350617,-451.398061,9
97346,CN=CNC(=O)NC=O,4.635,76.77,-0.2563,-0.0308,0.2254,0.122815,32.983,-471.26195,-471.252148,-471.251203,-471.298091,9
97347,CN=CNC(=O)OC=N,2.2377,76.21,-0.2552,-0.0221,0.2332,0.122737,32.533,-471.239075,-471.22941,-471.228466,-471.274738,9
97348,CN=COC(=O)CC=O,2.4314,73.09,-0.2644,-0.0413,0.2232,0.120175,32.755,-475.057781,-475.047869,-475.046925,-475.094629,9
97349,CN=COC(=O)NC=N,2.6441,75.69,-0.26,-0.022,0.2381,0.12284,32.564,-471.237936,-471.228278,-471.227334,-471.273594,9
97350,CN=COC(=O)NC=O,3.0655,70.69,-0.2686,-0.0382,0.2303,0.110392,31.516,-491.137135,-491.127668,-491.126724,-491.172648,9
97351,NC=[NH+]CC(=O)[CH-]C=O,9.5406,82.41,-0.216,-0.0215,0.1945,0.13433,34.267,-455.166315,-455.156512,-455.155568,-455.202044,9
97352,CN=CNC(=NC)C#N,2.3235,88.36,-0.2426,-0.0601,0.1826,0.134244,34.63,-414.202621,-414.192432,-414.191488,-414.238468,9
97353,CN=CNC(C#C)C#N,3.9915,80.75,-0.2456,0.0006,0.2462,0.121858,34.471,-396.892764,-396.882838,-396.881894,-396.928655,9
97354,CN=CNC(C#N)C#N,4.7505,75.92,-0.2636,-0.0221,0.2415,0.111366,32.535,-412.994866,-412.985267,-412.984323,-413.030775,9
97355,CN=COC(C#C)C#C,2.7692,82.43,-0.2571,-0.005,0.2521,0.119171,35.322,-400.653973,-400.64381,-400.642866,-400.690161,9
97356,CN=COC(C#C)C#N,3.4577,77.62,-0.2713,-0.0257,0.2456,0.108669,33.388,-416.756744,-416.746886,-416.745941,-416.792918,9
97357,NC=[NH+]C[C-](C#N)C#N,11.3439,87.31,-0.174,-0.0606,0.1134,0.112905,33.005,-412.976907,-412.967518,-412.966573,-413.011804,9
97358,CC(C)(C#C)OC=NC,3.1836,86.8,-0.2467,0.0259,0.2727,0.165791,39.192,-403.109168,-403.098275,-403.097331,-403.145153,9
97359,CC(C)(C#N)OC=NC,5.4003,81.35,-0.2637,0.0102,0.2738,0.155346,37.252,-419.214593,-419.20399,-419.203046,-419.250557,9
97360,CC(C)(C=O)OC=NC,2.8393,80.59,-0.2548,-0.0374,0.2175,0.165557,38.158,-440.292855,-440.281793,-440.280849,-440.330482,9
97361,CN=COC(C)C#CC,3.3012,89.3,-0.2455,0.0262,0.2716,0.16677,38.119,-403.122927,-403.111538,-403.110594,-403.162234,9
97362,CC(C[NH+]=CN)C([O-])=O,8.1757,76.87,-0.2273,0.0121,0.2394,0.15793,35.557,-456.361515,-456.351721,-456.350777,-456.396483,9
97363,C[NH+]=CNC(C)C([O-])=O,7.344,79.37,-0.2317,0.008,0.2397,0.157705,35.823,-456.388803,-456.378415,-456.377471,-456.42551,9
97364,CN=COC(C)C(C)=O,2.1656,81.2,-0.2484,-0.023,0.2254,0.166147,37.678,-440.303633,-440.292628,-440.291683,-440.341372,9
97365,CN=COC(C)C(N)=O,3.9575,76.21,-0.2438,0.0192,0.2629,0.156902,36.891,-456.383678,-456.373168,-456.372224,-456.420023,9
97366,NC=[NH+]CC(N)C([O-])=O,3.5702,71.77,-0.2359,0.0194,0.2553,0.148373,34.639,-472.441662,-472.432118,-472.431174,-472.476834,9
97367,NC=[NH+]CC(O)C([O-])=O,1.7409,64.93,-0.2525,0.0061,0.2586,0.137492,32.029,-492.305997,-492.297435,-492.296491,-492.339773,9
97368,CN=COC(C)C(C)C,2.8097,91.49,-0.243,0.0301,0.2731,0.213881,41.124,-405.559626,-405.548104,-405.54716,-405.59688,9
97369,CN=COC(C)C(C)O,2.8928,84.08,-0.2458,0.0269,0.2726,0.190135,40.067,-441.485605,-441.474256,-441.473312,-441.522784,9
97370,CN=COC(C)C1CC1,2.7601,87.85,-0.2455,0.0283,0.2737,0.191968,37.266,-404.335571,-404.325181,-404.324237,-404.371873,9
97371,CN=COC(C)C1CN1,2.9474,84.08,-0.2444,0.0202,0.2646,0.18094,36.242,-420.376261,-420.366034,-420.36509,-420.412342,9
97372,CN=COC(C)C1CO1,2.7695,79.96,-0.2428,0.0328,0.2755,0.168047,35.552,-440.258133,-440.248057,-440.247113,-440.293804,9
97373,CN=COC(C)CC#C,2.8284,85.39,-0.241,0.0316,0.2726,0.166795,38.023,-403.115394,-403.104626,-403.103682,-403.15196,9
97374,CN=COC(C)CC#N,4.0808,80.73,-0.2537,0.016,0.2697,0.156501,35.969,-419.222736,-419.212311,-419.211367,-419.25925,9
97375,CN=COC(C)CC=O,3.1919,81.69,-0.2483,-0.0268,0.2214,0.166598,36.888,-440.292554,-440.281691,-440.280746,-440.330245,9
97376,CN=CNC(=NC)C=O,3.415,85.93,-0.2341,-0.0533,0.1808,0.145109,35.06,-435.269495,-435.259319,-435.258375,-435.305397,9
97377,CN=CNC(C=O)C#N,5.3078,76.46,-0.2528,-0.0482,0.2046,0.121753,33.348,-434.074766,-434.064855,-434.063911,-434.111117,9
97378,CN=COC(C=O)C#C,1.5192,78.34,-0.2551,-0.0531,0.2021,0.119012,34.376,-437.836,-437.825739,-437.824795,-437.873262,9
97379,CN=COC(C=O)C#N,4.384,71.76,-0.2795,-0.065,0.2144,0.108379,32.456,-453.938518,-453.928586,-453.927642,-453.975244,9
97380,CN=COC1(C)CC1C,2.9073,87.38,-0.2432,0.0278,0.271,0.191027,38.385,-404.338233,-404.327714,-404.32677,-404.373709,9
97381,CN=COC1(C)CC1O,2.1589,80.16,-0.2382,0.0232,0.2614,0.167262,37.266,-440.258906,-440.248611,-440.247667,-440.294313,9
97382,CC1(CCC1)OC=NC,3.0246,87.39,-0.2407,0.0299,0.2706,0.192018,36.869,-404.341405,-404.331383,-404.330439,-404.376594,9
97383,CC1(COC1)OC=NC,2.4284,79.94,-0.2512,0.0188,0.27,0.168215,35.045,-440.256848,-440.246995,-440.246051,-440.292231,9
97384,CN=COC1(CC1)C#C,2.7444,83.44,-0.2484,0.02,0.2684,0.143876,35.229,-401.889093,-401.879318,-401.878373,-401.924442,9
97385,CN=COC1(CC1)C#N,3.5328,78.28,-0.2667,0.0014,0.2681,0.13353,33.187,-417.993781,-417.984341,-417.983397,-418.028995,9
97386,CN=COC1(CC1)C=O,3.9693,78.68,-0.2469,-0.0329,0.214,0.144322,33.872,-439.071698,-439.062166,-439.061222,-439.106626,9
97387,CN=COC12CC(C1)C2,2.9076,84.91,-0.2467,0.025,0.2716,0.170516,32.381,-403.095576,-403.086892,-403.085948,-403.130013,9
97388,CN=COC12CN(C1)C2,1.7623,81.21,-0.2522,0.0188,0.271,0.158881,31.564,-419.120698,-419.112086,-419.111142,-419.155309,9
97389,CN=COC12CC1CC2,2.6286,84.61,-0.2456,0.0266,0.2723,0.169749,33.453,-403.111387,-403.102314,-403.101369,-403.145947,9
97390,CN=COC12CC1OC2,2.3741,76.95,-0.2417,0.0174,0.2591,0.14547,32.002,-439.021535,-439.012668,-439.011724,-439.056056,9
97391,CN=CNC1=NCCO1,1.7625,82.19,-0.2224,0.0089,0.2314,0.148554,31.706,-435.292487,-435.283331,-435.282387,-435.327703,9
97392,CN=COC1C(C)C1C,2.6493,87.71,-0.2401,0.0258,0.2659,0.191379,38.002,-404.332969,-404.322176,-404.321232,-404.369547,9
97393,CN=COC1C(C)C1O,3.0633,79.99,-0.2425,0.0167,0.2591,0.168027,36.526,-440.255408,-440.245082,-440.244138,-440.291339,9
97394,CN=COC1C(O)C1O,2.085,72.48,-0.2425,0.0226,0.2651,0.145119,34.415,-476.178864,-476.169319,-476.168375,-476.213778,9
97395,CN=COC1C2CC1C2,2.7216,85.47,-0.2448,0.0273,0.2721,0.170804,31.938,-403.090738,-403.082115,-403.08117,-403.125212,9
97396,CN=COC1C2CC1O2,1.223,78.0,-0.2488,0.02,0.2688,0.145976,31.01,-439.000349,-438.991795,-438.990851,-439.03487,9
97397,CN=COC1C2CCC12,2.9038,83.64,-0.2433,0.0259,0.2692,0.170306,32.842,-403.109056,-403.100053,-403.099108,-403.143941,9
97398,CN=COC1C2COC12,3.0144,76.19,-0.2417,0.0291,0.2708,0.146324,31.179,-439.020731,-439.012097,-439.011153,-439.054928,9
97399,CN=COC1CC(=O)C1,2.8469,78.58,-0.2483,-0.0306,0.2177,0.144458,33.201,-439.084177,-439.074741,-439.073797,-439.120015,9
97400,CN=COC1CC(C)C1,2.9271,89.22,-0.2419,0.0301,0.272,0.192356,36.437,-404.340673,-404.330526,-404.329582,-404.37714,9
97401,CN=COC1CC(O)C1,3.525,80.62,-0.2529,0.0168,0.2697,0.169091,34.841,-440.26251,-440.252921,-440.251976,-440.297883,9
97402,CN=COC1CN(C1)C,3.3615,86.26,-0.2174,0.0246,0.242,0.180417,35.368,-420.369941,-420.359865,-420.35892,-420.406372,9
97403,CN=COC1CC1(C)C,2.717,88.74,-0.2442,0.0261,0.2703,0.190847,38.421,-404.336691,-404.325993,-404.325049,-404.372921,9
97404,CN=COC1CC1(C)O,2.566,80.74,-0.2415,0.0242,0.2657,0.166972,37.359,-440.260624,-440.250201,-440.249257,-440.296649,9
97405,CN=COC1CC1C#C,2.6811,82.8,-0.241,0.0213,0.2623,0.144481,34.697,-401.888931,-401.879265,-401.878321,-401.924174,9
97406,CN=COC1CC1C#N,4.7731,78.03,-0.2615,0.0065,0.268,0.134159,32.611,-417.995242,-417.985912,-417.984968,-418.030467,9
97407,CN=COC1CC1C=O,3.1126,78.74,-0.2502,-0.0277,0.2225,0.144546,33.555,-439.06918,-439.059525,-439.05858,-439.105142,9
97408,CN=COC1CC2CC12,2.9587,84.71,-0.2425,0.0283,0.2708,0.170097,32.977,-403.11239,-403.103347,-403.102403,-403.147481,9
97409,CN=COC1CC2NC12,4.1973,81.68,-0.2354,0.0291,0.2644,0.158501,32.262,-419.146497,-419.137582,-419.136638,-419.181528,9
97410,CN=COC1CC2OC12,4.3174,77.63,-0.2467,0.0236,0.2702,0.145627,31.53,-439.029533,-439.020695,-439.019751,-439.064561,9
97411,CN=COC1CN2CC12,1.8711,79.0,-0.2381,0.0247,0.2629,0.159154,31.737,-419.154479,-419.145842,-419.144898,-419.18843,9
97412,CN=COC1CC=CC1,2.8671,85.7,-0.243,0.0219,0.2649,0.170333,33.131,-403.155927,-403.146742,-403.145798,-403.19118,9
97413,CN=COC1CN=CO1,2.9492,73.92,-0.2611,0.0096,0.2707,0.135631,30.262,-455.153268,-455.144595,-455.143651,-455.187911,9
97414,CN=COC1CCC1=O,3.2955,78.42,-0.2374,-0.0391,0.1983,0.144985,33.007,-439.080777,-439.071327,-439.070383,-439.116348,9
97415,CN=COC1CNC1=O,3.2639,74.68,-0.2425,0.0097,0.2521,0.134628,32.104,-455.149618,-455.140288,-455.139344,-455.185095,9
97416,CN=COC1COC1=N,2.1993,74.71,-0.2539,-0.0001,0.2538,0.134493,31.658,-455.125069,-455.115898,-455.114954,-455.160552,9
97417,CN=COC1COC1=O,3.1745,70.16,-0.2588,-0.0167,0.2421,0.122457,30.638,-475.027534,-475.018523,-475.017579,-475.063087,9
97418,CN=COC1CCC1C,2.725,88.01,-0.2423,0.0292,0.2715,0.19258,36.333,-404.338843,-404.328736,-404.327792,-404.375057,9
97419,CN=COC1CCC1O,2.1431,80.31,-0.2433,0.0229,0.2662,0.169315,34.845,-440.265319,-440.255671,-440.254726,-440.300759,9
97420,CN=COC1COC1C,2.7652,80.48,-0.2528,0.0197,0.2725,0.168596,34.666,-440.259788,-440.249861,-440.248917,-440.296124,9
97421,CN=COC1CCC=C1,2.9063,87.25,-0.2394,0.0071,0.2466,0.170475,33.18,-403.155791,-403.146497,-403.145553,-403.19146,9
97422,CN=COC1OCC=C1,2.78,79.46,-0.2477,-0.0019,0.2458,0.146569,31.505,-439.082967,-439.074063,-439.073119,-439.117793,9
97423,CN=COC1CCCC1,2.7983,87.37,-0.2419,0.0281,0.27,0.194363,34.69,-404.364035,-404.354358,-404.353414,-404.400222,9
97424,CN=COC1CCCO1,2.4051,79.99,-0.2485,0.0284,0.2769,0.170902,32.913,-440.294776,-440.285439,-440.284495,-440.330431,9
97425,CN=COC1CCOC1,2.7367,80.46,-0.2488,0.021,0.2699,0.170318,33.056,-440.281058,-440.271594,-440.270649,-440.317343,9
97426,CN=COCC#CC#C,2.8091,94.43,-0.2517,-0.0326,0.2191,0.120299,34.513,-400.677651,-400.667404,-400.66646,-400.716178,9
97427,CN=COCC#CC#N,4.0723,83.69,-0.2694,-0.0621,0.2072,0.110454,32.175,-416.777401,-416.767779,-416.766835,-416.813721,9
97428,CN=COCC#CC=O,2.2006,81.08,-0.2646,-0.0734,0.1912,0.120487,33.233,-437.844876,-437.834648,-437.833704,-437.882557,9
97429,CN=COCC(=O)C#C,4.4968,78.24,-0.2498,-0.0733,0.1765,0.119981,33.887,-437.846935,-437.836983,-437.836038,-437.883006,9
97430,CN=COCC(=O)C#N,2.553,72.61,-0.2673,-0.1027,0.1646,0.109216,32.19,-453.944542,-453.934865,-453.933921,-453.980486,9
97431,CN=COCC(=O)C=O,2.4629,71.33,-0.2503,-0.1124,0.1378,0.119859,32.966,-475.021302,-475.01139,-475.010446,-475.057686,9
97432,CC(C)(C)COC=NC,2.6422,91.6,-0.2458,0.0266,0.2724,0.213349,41.53,-405.557858,-405.546184,-405.545239,-405.595771,9
97433,CC(C)(COC=NC)O,1.678,84.23,-0.2481,0.0251,0.2731,0.18949,40.574,-441.485619,-441.474069,-441.473125,-441.52342,9
97434,CN=COCC(C)C#C,2.2511,87.39,-0.2512,0.0222,0.2734,0.16707,37.868,-403.111674,-403.100724,-403.09978,-403.149343,9
97435,CN=COCC(C)C#N,2.4728,82.06,-0.2632,0.0109,0.2742,0.156769,35.845,-419.218888,-419.208279,-419.207335,-419.256279,9
97436,CN=COCC(N)C#N,5.2019,76.28,-0.2488,0.0023,0.2511,0.146793,34.904,-435.263475,-435.253441,-435.252497,-435.299527,9
97437,CN=COCC(O)C#C,3.8875,79.98,-0.2443,0.0176,0.2619,0.143713,36.453,-439.032304,-439.021871,-439.020927,-439.068533,9
97438,CN=COCC(O)C#N,3.2526,72.12,-0.2688,0.006,0.2748,0.134027,34.218,-455.143139,-455.133205,-455.13226,-455.178964,9
97439,CN=COCC(C)C=O,0.7215,81.6,-0.2511,-0.0313,0.2199,0.166937,36.677,-440.290797,-440.27989,-440.278946,-440.328598,9
97440,CN=COCC(O)C=O,2.8629,72.64,-0.2586,-0.0386,0.22,0.144679,34.524,-476.222007,-476.212038,-476.211094,-476.258044,9
97441,CC1(CC1)COC=NC,2.7156,88.71,-0.2451,0.0282,0.2733,0.191598,37.586,-404.334688,-404.324102,-404.323157,-404.371986,9
97442,CN=COCC1(C)CN1,1.9484,82.18,-0.2321,0.0193,0.2515,0.18116,36.368,-420.381171,-420.371052,-420.370108,-420.417288,9
97443,CN=COCC1(C)CO1,3.1874,79.87,-0.2449,0.0284,0.2732,0.16781,35.895,-440.259811,-440.249627,-440.248683,-440.295959,9
97444,CN=COCC1(CC1)O,2.2997,78.99,-0.2312,0.0137,0.2449,0.169518,35.141,-440.269614,-440.260168,-440.259223,-440.304098,9
97445,CN=COCC1CC1C,3.0036,89.3,-0.2431,0.0293,0.2724,0.191967,37.267,-404.330759,-404.32011,-404.319165,-404.368155,9
97446,CN=COCC1CC1O,2.9097,81.58,-0.2413,0.0307,0.272,0.168431,35.947,-440.253867,-440.243524,-440.24258,-440.291457,9
97447,CN=COCC1CN1C,3.4456,85.72,-0.2323,0.0234,0.2556,0.180156,36.225,-420.362075,-420.351656,-420.350712,-420.399212,9
97448,CN=COCC1NC1C,3.4453,84.28,-0.2373,0.034,0.2714,0.18092,36.357,-420.375403,-420.365038,-420.364093,-420.412154,9
97449,CN=COCC1OC1C,3.7211,80.66,-0.2444,0.0289,0.2733,0.16801,35.672,-440.25735,-440.247083,-440.246139,-440.293947,9
97450,CN=COCC1CCC1,2.7719,88.82,-0.2449,0.0278,0.2727,0.193087,35.572,-404.332982,-404.32286,-404.321916,-404.369943,9
97451,CN=COCC1CCO1,4.1075,80.27,-0.2383,0.0338,0.2721,0.169385,33.842,-440.255299,-440.245494,-440.24455,-440.291723,9
97452,CN=COCC1COC1,2.4875,80.9,-0.2514,0.0211,0.2724,0.169335,33.713,-440.250168,-440.2402,-440.239256,-440.287429,9
97453,CC#CCCOC=NC,3.077,90.69,-0.2477,0.0247,0.2723,0.167233,37.424,-403.121913,-403.110397,-403.109453,-403.162705,9
97454,C[NH+]=CNCCC([O-])=O,8.4809,79.06,-0.2244,0.0148,0.2392,0.157962,34.734,-456.355752,-456.345836,-456.344892,-456.391546,9
97455,CC(=O)CCOC=NC,1.4524,81.84,-0.2481,-0.0205,0.2276,0.166534,37.014,-440.302308,-440.291083,-440.290139,-440.341448,9
97456,CN=COCCC(=O)N,2.5532,78.06,-0.2458,0.0228,0.2685,0.156177,36.783,-456.373871,-456.362622,-456.361677,-456.413669,9
97457,NC=[NH+]CCCC([O-])=O,21.9326,132.47,-0.133,-0.0911,0.042,0.157507,36.19,-456.305265,-456.29485,-456.293906,-456.342873,9
97458,CC(C)CCOC=NC,2.9534,92.37,-0.2445,0.0282,0.2728,0.214146,40.503,-405.554336,-405.542575,-405.541631,-405.593357,9
97459,CN=COCCC(C)O,2.0845,85.06,-0.2441,0.0288,0.2729,0.190768,39.23,-441.48138,-441.469981,-441.469037,-441.519737,9
97460,CN=COCCC1CC1,2.945,88.87,-0.2448,0.0281,0.2728,0.192344,36.635,-404.330505,-404.319951,-404.319007,-404.368228,9
97461,CN=COCCC1CO1,2.0526,81.8,-0.248,0.0258,0.2738,0.168398,34.884,-440.252658,-440.242358,-440.241414,-440.290205,9
97462,CN=COCCN1CC1,4.0046,84.45,-0.2342,0.039,0.2732,0.180935,35.352,-420.363502,-420.353476,-420.352532,-420.399821,9
97463,CN=COCCCC#C,2.8055,87.81,-0.2495,0.0236,0.2731,0.167292,37.299,-403.10977,-403.098779,-403.097835,-403.14784,9
97464,CN=COCCCC#N,4.9974,82.7,-0.2587,0.0152,0.2739,0.157074,35.19,-419.217363,-419.206743,-419.205799,-419.25533,9
97465,CN=COCCCC=O,2.98,83.1,-0.2534,-0.028,0.2254,0.167125,36.118,-440.287548,-440.276536,-440.275592,-440.326315,9
97466,CN=COCCNC=O,4.8304,77.03,-0.239,0.0067,0.2457,0.158372,34.367,-456.369368,-456.359378,-456.358434,-456.405817,9
97467,CN=COCCOC=N,3.1097,78.81,-0.2546,0.0185,0.2731,0.156808,34.92,-456.328435,-456.318029,-456.317085,-456.366345,9
97468,CN=COCCOC=O,4.4603,72.9,-0.2672,0.0062,0.2734,0.145322,33.689,-476.23657,-476.226499,-476.225555,-476.273698,9
97469,CC#CC#CC#CCO,1.2051,119.55,-0.2221,-0.0449,0.1772,0.110031,33.981,-383.420828,-383.410414,-383.409469,-383.460273,9
97470,CCC#CC#CC#CC,0.1549,127.46,-0.2187,-0.0351,0.1836,0.133619,35.397,-347.507847,-347.497224,-347.49628,-347.548229,9
97471,CC(=O)C#CC#CCO,5.1411,95.51,-0.256,-0.0712,0.1849,0.108923,33.986,-420.584258,-420.573913,-420.572969,-420.621691,9
97472,CCC#CC#CC(=O)C,4.1662,103.09,-0.2475,-0.0674,0.1802,0.132594,35.292,-384.671603,-384.661019,-384.660075,-384.710442,9
97473,CCC#CC#CC(=O)N,4.3207,97.96,-0.2426,-0.0476,0.195,0.122086,35.137,-400.741544,-400.730894,-400.72995,-400.780112,9
97474,C(C#CC#CC(=O)N)O,5.5297,90.39,-0.2509,-0.0515,0.1994,0.098371,33.852,-436.654162,-436.643731,-436.642787,-436.692163,9
97475,[NH3+]CC#CC#CC([O-])=O,22.6486,115.66,-0.1791,-0.0726,0.1065,0.098441,33.21,-436.565876,-436.55563,-436.554685,-436.603654,9
97476,CC(C)C#CC#CCO,1.2409,102.37,-0.2275,-0.0124,0.2151,0.156299,37.774,-385.842662,-385.831602,-385.830658,-385.881863,9
97477,CC(O)C#CC#CCO,1.595,94.06,-0.2432,-0.0236,0.2196,0.132968,36.478,-421.767312,-421.756622,-421.755677,-421.805266,9
97478,CCC#CC#CC(C)C,0.1046,109.83,-0.2242,0.0016,0.2258,0.179976,39.086,-349.92909,-349.917839,-349.916895,-349.969071,9
97479,CCC#CC#CC(C)O,1.9839,102.04,-0.2327,-0.0121,0.2205,0.156313,37.901,-385.8509,-385.839896,-385.838952,-385.890077,9
97480,CCC#CC#CC1CC1,0.2853,109.57,-0.2155,-0.0017,0.2138,0.158137,35.217,-348.706137,-348.696128,-348.695183,-348.743172,9
97481,CCC#CC#CC1CN1,2.0793,105.83,-0.222,-0.0135,0.2085,0.146823,34.294,-364.74463,-364.734709,-364.733765,-364.782627,9
97482,CCC#CC#CC1CO1,2.1411,101.25,-0.2327,-0.0209,0.2118,0.133854,33.555,-384.622583,-384.612758,-384.611813,-384.660314,9
97483,C1CC1C#CC#CCO,1.2318,102.32,-0.2245,-0.0126,0.2119,0.134384,33.925,-384.620019,-384.610176,-384.609232,-384.657169,9
97484,OCC#CC#CC1CN1,1.0385,98.14,-0.2324,-0.0279,0.2045,0.123526,32.852,-400.661129,-400.651548,-400.650604,-400.697655,9
97485,OCC#CC#CC1CO1,1.3015,93.24,-0.2434,-0.0329,0.2105,0.110451,32.154,-420.538887,-420.529349,-420.528405,-420.575998,9
97486,CCC#CC#CCC#C,0.9026,103.29,-0.2315,-0.0084,0.2231,0.132845,35.913,-347.478084,-347.467664,-347.46672,-347.515569,9
97487,CCC#CC#CCC#N,4.4888,98.02,-0.2463,-0.0245,0.2218,0.122556,33.841,-363.584476,-363.574434,-363.57349,-363.621641,9
97488,C#CCC#CC#CCO,1.4607,95.62,-0.2365,-0.0193,0.2172,0.10908,34.621,-383.391498,-383.381238,-383.380294,-383.429541,9
97489,C(C#CC#CCO)C#N,3.7029,90.17,-0.2495,-0.0369,0.2125,0.098783,32.549,-399.497455,-399.487545,-399.486601,-399.536205,9
97490,CCC#CC#CCC=O,3.0378,99.77,-0.2354,-0.0353,0.2,0.132567,34.864,-384.660381,-384.649909,-384.648965,-384.698518,9
97491,C(C=O)C#CC#CCO,1.9504,91.78,-0.2442,-0.0417,0.2025,0.109121,33.47,-420.576651,-420.566446,-420.565502,-420.614924,9
97492,CC#CC(=O)C#CCO,5.4462,86.32,-0.2593,-0.0695,0.1898,0.108586,34.214,-420.571576,-420.560935,-420.559991,-420.610292,9
97493,CCC#CC(=O)C#CC,4.2766,92.82,-0.2529,-0.0659,0.187,0.13231,35.433,-384.658661,-384.647769,-384.646824,-384.699487,9
97494,CC(=O)C(=O)C#CCO,1.0438,74.45,-0.2514,-0.0988,0.1526,0.108196,33.927,-457.750853,-457.740525,-457.739581,-457.78833,9
97495,CCC#CC(=O)C(=O)C,1.7348,81.77,-0.2439,-0.0911,0.1528,0.131601,35.283,-421.835108,-421.824442,-421.823498,-421.87396,9
97496,CCC#CC(=O)C(=N)N,1.3473,83.26,-0.245,-0.0692,0.1759,0.134142,35.411,-418.00816,-417.997953,-417.997008,-418.045214,9
97497,CCC#CC(=O)C(=O)N,0.7037,78.17,-0.2435,-0.0803,0.1632,0.121845,34.56,-437.910591,-437.900397,-437.899452,-437.948403,9
97498,C(C#CC(=O)C(=N)N)O,2.6258,76.11,-0.2509,-0.0767,0.1741,0.110649,34.123,-453.924481,-453.91455,-453.913606,-453.960772,9
97499,C(C#CC(=O)C(=O)N)O,1.3155,71.34,-0.2476,-0.0842,0.1635,0.098116,33.317,-473.823569,-473.81361,-473.812666,-473.860263,9
97500,CC(C)C(=O)C#CCO,2.7443,83.42,-0.2572,-0.0517,0.2055,0.15563,37.464,-423.012749,-423.001761,-423.000817,-423.050619,9
97501,CC(O)C(=O)C#CCO,3.0011,77.01,-0.2695,-0.0675,0.202,0.132276,35.78,-458.94087,-458.930411,-458.929467,-458.977983,9
97502,CCC#CC(=O)C(C)C,3.5575,90.65,-0.2489,-0.0434,0.2055,0.179078,38.816,-387.096291,-387.085015,-387.08407,-387.134777,9
97503,CCC#CC(=O)C(C)O,4.4944,84.16,-0.2633,-0.0593,0.2039,0.155774,37.096,-423.025082,-423.014347,-423.013403,-423.062858,9
97504,CCC#CC(=O)N(C)C,3.882,89.68,-0.2367,-0.0129,0.2238,0.16839,37.645,-403.155457,-403.144303,-403.143359,-403.193523,9
97505,CN(C)C(=O)C#CCO,3.632,82.46,-0.244,-0.0212,0.2228,0.144929,36.309,-439.072206,-439.061304,-439.060359,-439.109903,9
97506,CCC#CC(=O)C1CC1,3.4519,89.97,-0.2515,-0.0449,0.2066,0.157405,34.791,-385.876395,-385.866375,-385.86543,-385.913996,9
97507,CCC#CC(=O)C1CN1,3.8037,86.73,-0.2554,-0.057,0.1984,0.146434,33.656,-401.91624,-401.906456,-401.905512,-401.953197,9
97508,CCC#CC(=O)C1CO1,3.2778,80.1,-0.2579,-0.057,0.2009,0.13325,33.134,-421.79108,-421.781325,-421.780381,-421.827996,9
97509,CCC#CC(=O)N1CC1,3.8285,85.42,-0.2491,-0.0319,0.2172,0.14605,33.696,-401.92092,-401.911114,-401.91017,-401.957647,9
97510,C1CC1C(=O)C#CCO,2.9759,83.04,-0.2559,-0.0484,0.2075,0.133716,33.547,-421.790409,-421.780626,-421.779682,-421.826921,9
97511,OCC#CC(=O)C1CN1,2.8967,79.28,-0.2611,-0.0649,0.1961,0.122999,32.295,-437.832068,-437.82259,-437.821646,-437.868262,9
97512,OCC#CC(=O)C1CO1,1.6821,72.62,-0.2665,-0.0651,0.2014,0.109831,31.757,-457.707557,-457.698115,-457.697171,-457.74377,9
97513,C1CN1C(=O)C#CCO,2.5563,78.03,-0.2573,-0.0397,0.2175,0.122612,32.343,-437.837469,-437.827944,-437.827,-437.873742,9
97514,CCC#CC(=O)CC#C,4.026,87.37,-0.2572,-0.0505,0.2066,0.131591,35.773,-384.647916,-384.637365,-384.636421,-384.686348,9
97515,CCC#CC(=O)CC#N,7.3478,82.11,-0.2795,-0.0683,0.2112,0.121346,33.672,-400.754483,-400.744321,-400.743377,-400.792689,9
97516,C#CCC(=O)C#CCO,3.8749,80.3,-0.2603,-0.0544,0.2059,0.107876,34.53,-420.561675,-420.551355,-420.550411,-420.599011,9
97517,C(C#N)C(=O)C#CCO,7.5028,74.98,-0.2845,-0.0723,0.2122,0.097629,32.428,-436.667971,-436.658043,-436.657099,-436.705082,9
97518,CCC#CC(=N)NC=O,5.5529,83.72,-0.2566,-0.0408,0.2158,0.134894,33.872,-418.01599,-418.006023,-418.005079,-418.054198,9
97519,CCC#CC(=O)NC=N,5.8571,85.63,-0.2454,-0.0394,0.206,0.134497,34.297,-418.008921,-417.998702,-417.997758,-418.046641,9
97520,CCC#CC(=O)NC=O,6.8371,80.17,-0.2559,-0.0547,0.2012,0.121993,33.257,-437.908711,-437.89866,-437.897716,-437.946756,9
97521,CCC#CC(=O)OC=N,2.2243,81.58,-0.2767,-0.0551,0.2216,0.121809,33.059,-437.890088,-437.880112,-437.879168,-437.927937,9
97522,C(C#CC(=N)NC=O)O,3.5921,76.1,-0.2631,-0.0517,0.2113,0.1116,32.44,-453.932126,-453.922497,-453.921553,-453.968925,9
97523,C(C#CC(=O)NC=N)O,4.3966,77.97,-0.252,-0.0482,0.2038,0.111098,32.912,-453.924886,-453.914963,-453.914019,-453.96211,9
97524,C(C#CC(=O)NC=O)O,5.2239,72.57,-0.2621,-0.0628,0.1994,0.098614,31.875,-473.824217,-473.814486,-473.813541,-473.861209,9
97525,OCC#CC(=O)OC=N,3.0326,74.56,-0.2807,-0.0584,0.2223,0.09806,31.829,-473.802547,-473.79279,-473.791846,-473.839296,9
97526,CCC#CC(C#C)C#C,0.9453,88.85,-0.2532,0.0324,0.2857,0.131613,36.903,-347.44837,-347.437858,-347.436914,-347.48542,9
97527,CCC#CC(C#C)C#N,3.992,83.48,-0.2723,0.0114,0.2836,0.121277,34.825,-363.554213,-363.544053,-363.543109,-363.591338,9
97528,[NH3+]CC#C[C-](C#C)C#N,4.8215,106.19,-0.2386,-0.0953,0.1433,0.105028,39.736,-379.598168,-379.585757,-379.584813,-379.639856,9
97529,[NH3+]CC#C[C-](C#N)C#N,8.2587,98.13,-0.2689,-0.1176,0.1513,0.094878,37.449,-395.699441,-395.687513,-395.686569,-395.74092,9
97530,C#CC(C#C)C#CCO,1.1605,81.21,-0.2609,0.0148,0.2757,0.108203,35.505,-383.365175,-383.35492,-383.353976,-383.402502,9
97531,OCC#CC(C#C)C#N,2.5352,76.24,-0.2796,-0.0014,0.2783,0.097844,33.436,-399.470273,-399.460381,-399.459436,-399.507392,9
97532,CC(C)(C#C)C#CCO,1.3109,86.91,-0.2528,0.0282,0.281,0.155007,39.198,-385.8214,-385.810364,-385.80942,-385.858784,9
97533,CC(C)(C#CCO)C#N,2.8435,81.65,-0.2718,0.0093,0.2812,0.144726,37.14,-401.929135,-401.918449,-401.917505,-401.966155,9
97534,CC(N)(C#N)C#CCO,3.4186,78.35,-0.2634,0.0035,0.2669,0.133744,36.681,-417.97044,-417.959865,-417.958921,-418.007452,9
97535,CC(O)(C#C)C#CCO,1.219,79.71,-0.2624,0.0073,0.2698,0.131172,38.013,-421.744538,-421.733732,-421.732788,-421.781512,9
97536,CC(O)(C#N)C#CCO,4.8168,75.11,-0.2729,-0.008,0.265,0.120455,36.112,-437.847812,-437.837244,-437.836299,-437.885044,9
97537,CCC#CC(C)(C)C#C,0.6619,94.24,-0.2455,0.0382,0.2837,0.178314,40.606,-349.90402,-349.892672,-349.891728,-349.942337,9
97538,CCC#CC(C)(C)C#N,4.0645,89.02,-0.2628,0.0192,0.282,0.168047,38.54,-366.012447,-366.001435,-366.000491,-366.050791,9
97539,CCC#CC(C)(N)C#N,3.0319,85.85,-0.2658,0.0126,0.2784,0.157153,38.064,-382.054844,-382.044013,-382.043069,-382.092032,9
97540,CCC#CC(C)(O)C#C,1.8095,87.19,-0.2518,0.0199,0.2717,0.154621,39.375,-385.827696,-385.81664,-385.815696,-385.864811,9
97541,CCC#CC(C)(O)C#N,4.0869,82.15,-0.2744,-0.0001,0.2743,0.144253,37.345,-401.934459,-401.923754,-401.92281,-401.971437,9
97542,CC(C)(C=O)C#CCO,2.5876,82.68,-0.2435,-0.0263,0.2172,0.154556,38.219,-423.001816,-422.990618,-422.989673,-423.039777,9
97543,CC(O)(C=O)C#CCO,1.7982,75.28,-0.2526,-0.0396,0.2129,0.130793,37.138,-458.927278,-458.916305,-458.915361,-458.964999,9
97544,CCC#CC(C)(C)C=O,2.8075,89.77,-0.2404,-0.0234,0.217,0.178373,39.418,-387.087289,-387.075971,-387.075027,-387.124944,9
97545,CCC#CC(C)(O)C=O,3.6913,82.8,-0.2449,-0.0321,0.2127,0.154236,38.522,-423.010675,-422.999434,-422.998489,-423.048393,9
97546,CC(C)(CO)C#CCO,1.0433,84.37,-0.25,0.0364,0.2863,0.178848,40.591,-424.190821,-424.179213,-424.178269,-424.229076,9
97547,CC(O)(CO)C#CCO,2.1309,77.47,-0.2587,0.0198,0.2785,0.155703,38.796,-460.120323,-460.10933,-460.108385,-460.157754,9
97548,CCC#CC(C)(C)CC,0.1288,99.15,-0.2384,0.0626,0.301,0.225718,43.15,-352.349205,-352.337152,-352.336208,-352.389703,9
97549,CCC#CC(C)(C)CO,1.4652,91.86,-0.2415,0.0571,0.2986,0.202226,41.952,-388.27307,-388.261196,-388.260252,-388.311647,9
97550,CCC#CC(C)(C)OC,0.9508,92.52,-0.2392,0.0527,0.2919,0.201375,41.703,-388.26185,-388.249962,-388.249017,-388.301006,9
97551,CCC#CC(C)(O)CC,1.7794,92.0,-0.2466,0.0456,0.2922,0.202,42.046,-388.277454,-388.265674,-388.26473,-388.315469,9
97552,CCC#CC(C)(O)CO,2.7156,84.77,-0.2465,0.0362,0.2827,0.178955,40.4,-424.203172,-424.191784,-424.190839,-424.241334,9
97553,CCC(C)(C)C#CCO,1.2763,92.16,-0.2398,0.0371,0.277,0.202011,41.918,-388.263928,-388.25204,-388.251096,-388.303481,9
97554,CCC(C)(O)C#CCO,1.3455,84.65,-0.2575,0.0303,0.2877,0.178529,40.698,-424.194942,-424.183398,-424.182454,-424.23295,9
97555,CC(C)(C#CCO)OC,1.1517,85.4,-0.2453,0.033,0.2782,0.177651,40.471,-424.176401,-424.16468,-424.163735,-424.215091,9
97556,CC#CC(C)C#CCO,1.5053,90.33,-0.2401,0.0304,0.2706,0.155318,38.397,-385.828368,-385.816741,-385.815797,-385.869185,9
97557,CC#CC(O)C#CCO,2.2358,82.93,-0.2519,0.0122,0.2641,0.132124,36.94,-421.751236,-421.740015,-421.739071,-421.79119,9
97558,CCC#CC(C)C#CC,0.2221,97.47,-0.2382,0.0478,0.286,0.179047,39.626,-349.913893,-349.902093,-349.901149,-349.955096,9
97559,CCC#CC(O)C#CC,2.1109,90.42,-0.2437,0.0202,0.2639,0.155552,38.302,-385.834047,-385.822552,-385.821608,-385.874227,9
97560,CC(=O)C(O)C#CCO,1.6615,74.39,-0.257,-0.0365,0.2205,0.131843,35.964,-458.939244,-458.928544,-458.9276,-458.9778,9
97561,CC(C#CC[NH3+])C([O-])=O,5.5612,77.85,-0.2542,0.0138,0.268,0.146154,35.799,-439.086531,-439.076158,-439.075214,-439.123944,9
97562,CC(C#CCO)C(C)=O,1.7476,81.29,-0.2401,-0.0189,0.2212,0.155144,37.8,-423.013193,-423.001978,-423.001033,-423.052454,9
97563,CC(C#CCO)C(N)=O,2.4619,77.83,-0.2419,0.0201,0.262,0.14544,37.051,-439.088467,-439.077749,-439.076805,-439.12625,9
97564,CCC#CC(C)C(C)=O,3.0132,88.47,-0.2328,-0.0125,0.2203,0.178737,39.09,-387.095961,-387.084595,-387.08365,-387.134539,9
97565,CCC#CC(C)C(N)=O,3.9002,85.31,-0.2345,0.0341,0.2686,0.168761,38.496,-403.170886,-403.159838,-403.158894,-403.209178,9
97566,CCC#CC(N)C(N)=O,4.1619,81.7,-0.2324,0.0248,0.2571,0.158079,37.863,-419.212815,-419.20198,-419.201036,-419.250653,9
97567,CCC#CC([NH3+])C([O-])=O,5.0511,77.65,-0.2477,0.0147,0.2624,0.146483,35.353,-439.092627,-439.082421,-439.081477,-439.130541,9
97568,CCC#CC(O)C(C)=O,3.3017,81.81,-0.2472,-0.0295,0.2177,0.155347,37.342,-423.021894,-423.010969,-423.010025,-423.060074,9
97569,CCC#CC(O)C(N)=O,4.4783,77.79,-0.2462,0.0135,0.2597,0.145473,36.608,-439.094334,-439.083897,-439.082952,-439.131921,9
97570,NC(=O)C(O)C#CCO,2.7314,70.68,-0.2552,0.0053,0.2605,0.122113,35.206,-475.01172,-475.001585,-475.000641,-475.048676,9
97571,NC(C#CCO)C(N)=O,2.4165,74.1,-0.2398,0.0145,0.2543,0.134715,36.456,-455.130304,-455.119784,-455.11884,-455.167592,9
97572,[NH3+]C(C#CCO)C([O-])=O,3.8189,70.45,-0.2572,0.0037,0.261,0.123144,33.948,-475.009575,-474.999663,-474.998719,-475.047154,9
97573,[NH3+]CC#CC(O)C([O-])=O,4.3587,70.62,-0.2555,-0.0045,0.251,0.122596,34.295,-475.007347,-474.997415,-474.99647,-475.044156,9
97574,CC(C)C(C)C#CCO,1.1837,92.17,-0.2407,0.036,0.2767,0.202324,41.416,-388.264896,-388.253096,-388.252152,-388.304226,9
97575,CC(C)C(O)C#CCO,1.3637,84.46,-0.2604,0.0248,0.2852,0.179171,40.073,-424.192338,-424.180906,-424.179962,-424.230097,9
97576,CC(O)C(C)C#CCO,0.9896,85.1,-0.2389,0.037,0.2759,0.178585,40.356,-424.189533,-424.177895,-424.176951,-424.22832,9
97577,CC(O)C(O)C#CCO,1.3632,77.73,-0.2493,0.0243,0.2736,0.15527,39.093,-460.116334,-460.104998,-460.104053,-460.154667,9
97578,CCC#CC(C)C(C)C,0.1456,99.26,-0.2393,0.0581,0.2974,0.226069,42.631,-352.35017,-352.338221,-352.337277,-352.389391,9
97579,CCC#CC(C)C(C)O,1.3167,92.03,-0.2354,0.0566,0.292,0.20252,41.492,-388.274361,-388.262607,-388.261663,-388.313043,9
97580,CCC#CC(O)C(C)C,1.9627,91.54,-0.2474,0.0393,0.2866,0.202476,41.482,-388.275136,-388.263382,-388.262438,-388.313727,9
97581,CCC#CC(O)C(C)O,3.0994,84.64,-0.2488,0.0289,0.2777,0.17947,39.673,-424.204648,-424.193451,-424.192507,-424.242631,9
97582,CC(C#CCO)C1CC1,1.9721,88.38,-0.2464,0.0362,0.2826,0.180568,37.583,-387.044371,-387.03373,-387.032785,-387.082547,9
97583,CC(C#CCO)C1CO1,1.8986,79.88,-0.2519,0.03,0.2819,0.156878,35.616,-422.965983,-422.955723,-422.954779,-423.002909,9
97584,CC(C#CCO)N1CC1,1.7306,85.49,-0.2391,0.0321,0.2712,0.168683,36.555,-403.077483,-403.067071,-403.066127,-403.115065,9
97585,CCC#CC(C)C1CC1,0.1702,95.81,-0.2385,0.0615,0.2999,0.203991,38.934,-351.12656,-351.11567,-351.114725,-351.164677,9
97586,CCC#CC(C)C1CO1,1.9731,88.38,-0.2462,0.0522,0.2984,0.180169,37.147,-387.049676,-387.039069,-387.038124,-387.087254,9
97587,CCC#CC(C)N1CC1,1.5992,91.69,-0.2309,0.0483,0.2792,0.192383,37.853,-367.160997,-367.150403,-367.149458,-367.198043,9
97588,CCC#CC(O)C1CC1,1.954,88.64,-0.2478,0.0417,0.2895,0.180363,37.756,-387.048915,-387.038205,-387.037261,-387.087395,9
97589,CCC#CC(O)C1CN1,2.7251,84.82,-0.2372,0.0312,0.2684,0.16957,36.539,-403.090371,-403.079925,-403.078981,-403.1277,9
97590,CCC#CC(O)C1CO1,1.5645,81.55,-0.2513,0.0397,0.291,0.15705,35.396,-422.972913,-422.96281,-422.961866,-423.010728,9
97591,OCC#CC(O)C1CC1,1.5237,81.24,-0.2568,0.027,0.2838,0.157073,36.359,-422.966268,-422.955881,-422.954937,-423.003491,9
97592,OCC#CC(O)C1CN1,0.916,77.94,-0.25,0.0204,0.2704,0.145827,35.358,-439.005532,-438.995282,-438.994338,-439.043016,9
97593,OCC#CC(O)C1CO1,1.2392,73.65,-0.261,0.025,0.286,0.133707,34.016,-458.890115,-458.880336,-458.879392,-458.926603,9
97594,CC(CC#C)C#CCO,1.7622,88.4,-0.2458,0.0282,0.274,0.155397,38.226,-385.822117,-385.811057,-385.810113,-385.861045,9
97595,CC(CC#N)C#CCO,3.1831,82.47,-0.2671,0.0144,0.2814,0.145508,35.985,-401.932956,-401.922386,-401.921442,-401.97093,9
97596,CCC#CC(C)CC#C,0.8092,95.58,-0.2438,0.0452,0.289,0.179162,39.452,-349.907594,-349.896397,-349.895452,-349.945762,9
97597,CCC#CC(C)CC#N,4.3414,90.1,-0.2591,0.0259,0.285,0.168983,37.336,-366.016013,-366.005214,-366.00427,-366.053522,9
97598,CCC#CC(N)CC#N,4.1237,86.68,-0.2522,0.0191,0.2713,0.158097,36.834,-382.057816,-382.047179,-382.046235,-382.095202,9
97599,CCC#CC(O)CC#C,2.4699,88.28,-0.2497,0.03,0.2797,0.155436,38.303,-385.828433,-385.817427,-385.816483,-385.86633,9
97600,CCC#CC(O)CC#N,5.9267,83.09,-0.2695,0.0149,0.2844,0.145179,36.196,-401.936705,-401.926077,-401.925133,-401.974387,9
97601,NC(CC#N)C#CCO,4.459,79.23,-0.2602,0.0072,0.2675,0.134702,35.536,-417.974159,-417.963671,-417.962726,-418.012013,9
97602,OCC#CC(O)CC#C,1.4616,80.66,-0.2592,0.0182,0.2774,0.131956,36.942,-421.745478,-421.734733,-421.733789,-421.783354,9
97603,OCC#CC(O)CC#N,4.4642,75.32,-0.2804,0.0032,0.2836,0.121717,34.836,-437.85294,-437.842578,-437.841634,-437.890694,9
97604,CC(CC=O)C#CCO,2.9417,83.03,-0.2455,-0.0262,0.2193,0.155129,37.084,-422.998666,-422.987572,-422.986628,-423.037778,9
97605,CC(NC=O)C#CCO,2.526,79.68,-0.2503,0.0175,0.2678,0.14532,36.14,-439.074573,-439.06385,-439.062906,-439.113173,9
97606,CC(OC=N)C#CCO,2.0592,80.06,-0.2641,0.0105,0.2746,0.144625,36.042,-439.042588,-439.031842,-439.030898,-439.081333,9
97607,CC(OC=O)C#CCO,2.8769,75.55,-0.2729,-0.0036,0.2693,0.132359,35.051,-458.945707,-458.935136,-458.934192,-458.98422,9
97608,CCC#CC(C)CC=O,2.9064,90.21,-0.2431,-0.0244,0.2187,0.178813,38.329,-387.084258,-387.072981,-387.072037,-387.123811,9
97609,CCC#CC(C)NC=O,3.9983,87.16,-0.2442,0.0271,0.2714,0.168659,37.545,-403.157477,-403.146437,-403.145493,-403.197045,9
97610,CCC#CC(C)OC=N,3.9035,87.56,-0.2566,0.0225,0.2791,0.168042,37.426,-403.125836,-403.114814,-403.11387,-403.16467,9
97611,CCC#CC(C)OC=O,4.3942,82.89,-0.2642,0.0049,0.2691,0.155798,36.433,-423.029123,-423.018285,-423.017341,-423.067906,9
97612,CCC#CC(O)CC=O,4.0403,83.01,-0.2431,-0.0235,0.2196,0.155369,37.153,-423.00657,-422.995573,-422.994629,-423.044925,9
97613,OCC#CC(O)CC=O,1.9595,75.62,-0.2531,-0.0264,0.2267,0.131875,35.718,-458.924239,-458.913547,-458.912602,-458.962369,9
97614,CCC#CC(C=O)C#C,2.7173,85.71,-0.2482,-0.0361,0.2122,0.131561,35.797,-384.634157,-384.623575,-384.622631,-384.673529,9
97615,CCC#CC(C=O)C#N,4.0396,80.6,-0.2694,-0.0571,0.2124,0.121165,33.813,-400.738754,-400.728522,-400.727578,-400.777213,9
97616,OCC#CC(C=O)C#C,3.8199,78.44,-0.2506,-0.0383,0.2123,0.107786,34.59,-420.547752,-420.537342,-420.536397,-420.585909,9
97617,OCC#CC(C=O)C#N,2.3753,72.98,-0.279,-0.065,0.214,0.09777,32.416,-436.654285,-436.644355,-436.643411,-436.692006,9
97618,CCC#CC(C=O)C=O,4.3395,81.41,-0.2498,-0.0631,0.1867,0.131368,34.765,-421.814224,-421.803578,-421.802634,-421.853837,9
97619,C(C#CC(C=O)C=O)O,2.385,72.83,-0.2564,-0.0504,0.2059,0.107949,33.31,-457.731466,-457.721176,-457.720232,-457.769841,9
97620,CCC#CC(CC)C#C,0.6509,94.61,-0.2453,0.0409,0.2862,0.179092,39.528,-349.903028,-349.89175,-349.890806,-349.942212,9
97621,CCC#CC(CC)C#N,4.0226,89.5,-0.2637,0.0219,0.2855,0.168854,37.442,-366.011237,-366.000333,-365.999389,-366.049552,9
97622,CCC#CC(CO)C#C,1.6446,87.41,-0.2476,0.0335,0.2811,0.15611,37.863,-385.826339,-385.815509,-385.814564,-385.864313,9
97623,CCC#CC(CO)C#N,3.6164,82.19,-0.266,0.0155,0.2814,0.145664,35.94,-401.933334,-401.922789,-401.921845,-401.971465,9
97624,CCC#CC(NC)C#N,4.7369,85.77,-0.2477,0.0085,0.2562,0.157755,36.651,-382.042617,-382.031895,-382.030951,-382.080018,9
97625,CCC#CC(OC)C#C,0.8739,88.37,-0.2526,0.0154,0.2681,0.155045,37.77,-385.810395,-385.799405,-385.798461,-385.848642,9
97626,CCC#CC(OC)C#N,3.5289,83.35,-0.2711,-0.0049,0.2662,0.14464,35.826,-401.916606,-401.905935,-401.904991,-401.954648,9
97627,CCC(C#C)C#CCO,1.4258,87.09,-0.2543,0.0266,0.2809,0.155771,38.116,-385.8204,-385.809427,-385.808483,-385.858359,9
97628,CCC(C#N)C#CCO,2.684,81.97,-0.2724,0.0096,0.282,0.145469,36.046,-401.927913,-401.917292,-401.916347,-401.965945,9
97629,CNC(C#N)C#CCO,2.8811,78.71,-0.257,-0.0049,0.2521,0.134148,35.392,-417.959885,-417.949339,-417.948395,-417.99803,9
97630,COC(C#C)C#CCO,1.3238,80.21,-0.2635,0.0083,0.2717,0.131674,36.386,-421.727256,-421.716582,-421.715638,-421.764619,9
97631,COC(C#N)C#CCO,2.1816,75.68,-0.2813,-0.0132,0.2681,0.121189,34.475,-437.832568,-437.822167,-437.821222,-437.870159,9
97632,OCC#CC(CO)C#C,2.0389,79.86,-0.2561,0.0222,0.2783,0.132692,36.495,-421.743362,-421.732796,-421.731852,-421.781164,9
97633,OCC#CC(CO)C#N,1.8349,74.73,-0.2746,0.0051,0.2797,0.122293,34.548,-437.849619,-437.839381,-437.838437,-437.886933,9
97634,CCC#CC(CC)C=O,2.7751,90.42,-0.2412,-0.0252,0.2161,0.17898,38.426,-387.084628,-387.07328,-387.072336,-387.124328,9
97635,CCC#CC(CO)C=O,3.232,83.02,-0.2419,-0.0251,0.2168,0.155689,37.049,-423.005582,-422.994551,-422.993607,-423.044824,9
97636,CCC#CC(NC)C=O,3.6156,86.97,-0.2328,-0.0256,0.2072,0.167791,37.681,-403.117434,-403.106151,-403.105207,-403.15889,9
97637,CCC#CC(OC)C=O,1.9151,84.49,-0.2402,-0.0366,0.2036,0.154784,36.841,-422.992461,-422.98132,-422.980375,-423.031994,9
97638,CCC(C=O)C#CCO,2.4761,82.84,-0.2505,-0.0323,0.2182,0.155604,37.059,-423.001607,-422.990549,-422.989605,-423.040262,9
97639,CNC(C=O)C#CCO,1.4055,79.32,-0.2296,-0.0356,0.1939,0.14439,36.252,-439.035598,-439.024756,-439.023812,-439.073858,9
97640,COC(C=O)C#CCO,2.3454,76.85,-0.2485,-0.0446,0.2039,0.13141,35.467,-458.908956,-458.898111,-458.897167,-458.947565,9
97641,OCC#CC(CO)C=O,2.8936,75.48,-0.2511,-0.0329,0.2182,0.132308,35.674,-458.922234,-458.911493,-458.910549,-458.960561,9
97642,CCC#CC(CC)CC,0.1769,99.1,-0.2403,0.0563,0.2965,0.226489,42.06,-352.351306,-352.339301,-352.338357,-352.391218,9
97643,CCC#CC(CC)CO,1.5049,92.12,-0.2422,0.0578,0.3,0.203043,40.844,-388.272182,-388.260374,-388.25943,-388.311418,9
97644,CCC#CC(CC)OC,1.3652,92.82,-0.2467,0.0472,0.2939,0.202598,40.384,-388.265058,-388.253343,-388.252398,-388.303942,9
97645,CCC#CC(CO)CO,3.3329,85.13,-0.2398,0.0526,0.2924,0.180463,38.849,-424.19673,-424.185599,-424.184655,-424.234792,9
97646,CCC#CC(CO)OC,1.9938,85.78,-0.2443,0.0403,0.2845,0.179344,38.71,-424.183115,-424.171758,-424.170814,-424.222657,9
97647,CCC(CC)C#CCO,1.2539,92.01,-0.2413,0.0348,0.2762,0.202823,40.806,-388.266011,-388.254196,-388.253252,-388.305292,9
97648,CCC(CO)C#CCO,1.1246,84.56,-0.2507,0.0337,0.2844,0.179655,39.478,-424.189856,-424.17831,-424.177366,-424.228964,9
97649,CCC(OC)C#CCO,1.0057,85.33,-0.2577,0.0292,0.2869,0.179157,39.055,-424.1824,-424.170935,-424.169991,-424.220868,9
97650,COC(CO)C#CCO,1.0106,77.95,-0.2591,0.0228,0.2819,0.156322,37.32,-460.105984,-460.095008,-460.094063,-460.143985,9
97651,C(C#CC(CO)CO)O,2.6402,77.36,-0.254,0.022,0.276,0.156821,37.763,-460.112533,-460.101527,-460.100583,-460.150593,9
97652,CC1(CC1O)C#CCO,1.2054,83.6,-0.2351,0.0323,0.2674,0.155909,37.542,-422.970087,-422.959436,-422.958491,-423.006943,9
97653,CC1CC1(C)C#CCO,1.0493,91.17,-0.2318,0.0361,0.2679,0.179649,38.719,-387.047625,-387.036717,-387.035772,-387.084776,9
97654,CC1CC1(O)C#CCO,1.3468,83.67,-0.2361,0.0273,0.2634,0.156158,37.39,-422.974625,-422.964116,-422.963172,-423.011153,9
97655,CC1NC1(C)C#CCO,1.2052,87.21,-0.2343,0.0233,0.2576,0.168519,37.83,-403.095127,-403.084379,-403.083435,-403.132163,9
97656,CC1OC1(C)C#CCO,2.5017,83.5,-0.2458,0.0255,0.2713,0.155119,37.315,-422.974087,-422.96329,-422.962346,-423.011451,9
97657,CCC#CC1(C)CC1C,0.0623,97.41,-0.2228,0.0578,0.2805,0.203329,39.924,-351.134353,-351.123296,-351.122352,-351.171567,9
97658,CCC#CC1(C)CC1O,1.8718,90.03,-0.2343,0.043,0.2773,0.179483,38.771,-387.05725,-387.046392,-387.045448,-387.094971,9
97659,CCC#CC1(C)CN1C,1.4359,94.21,-0.2167,0.0439,0.2606,0.191358,39.028,-367.167504,-367.156543,-367.155599,-367.205578,9
97660,CCC#CC1(C)NC1C,1.409,93.77,-0.2292,0.0518,0.2809,0.191912,39.068,-367.176106,-367.165213,-367.164269,-367.212992,9
97661,CCC#CC1(C)OC1C,1.994,89.9,-0.241,0.0368,0.2779,0.178953,38.469,-387.061892,-387.051039,-387.050095,-387.09877,9
97662,CCC#CC1(O)CC1C,1.568,90.18,-0.2255,0.0402,0.2657,0.179635,38.705,-387.056616,-387.045889,-387.044945,-387.093422,9
97663,CCC#CC1(O)CC1O,1.9305,82.73,-0.2276,0.0371,0.2647,0.155769,37.589,-422.978161,-422.967592,-422.966648,-423.015238,9
97664,CN1CC1(C)C#CCO,2.2417,87.23,-0.2304,0.0272,0.2577,0.168028,37.646,-403.080265,-403.069623,-403.068679,-403.117117,9
97665,OCC#CC1(O)CC1O,2.6718,75.36,-0.2487,0.0163,0.265,0.13205,36.386,-458.895308,-458.884889,-458.883945,-458.932005,9
97666,CC1(CCC1)C#CCO,1.1567,89.45,-0.2369,0.0368,0.2737,0.180826,37.028,-387.046497,-387.036188,-387.035244,-387.083565,9
97667,CC1(CCO1)C#CCO,1.3061,81.36,-0.2484,0.026,0.2744,0.15701,35.32,-422.972402,-422.962324,-422.96138,-423.009136,9
97668,CC1(COC1)C#CCO,3.0797,81.65,-0.2478,0.028,0.2758,0.157058,35.19,-422.96428,-422.954182,-422.953238,-423.001249,9
97669,CCC#CC1(CCC1)C,0.0837,96.47,-0.2352,0.0597,0.2949,0.20444,38.303,-351.131742,-351.121223,-351.120278,-351.169536,9
97670,CCC#CC1(C)CCO1,1.7527,88.95,-0.241,0.0371,0.2781,0.180327,36.705,-387.054915,-387.044513,-387.043569,-387.092855,9
97671,CCC#CC1(COC1)C,2.0225,88.63,-0.2464,0.0458,0.2922,0.180724,36.446,-387.0499,-387.03958,-387.038636,-387.087566,9
97672,CCC#CC1(CCC1)O,1.8274,88.61,-0.241,0.0398,0.2809,0.180666,37.191,-387.058225,-387.047923,-387.046978,-387.095694,9
97673,CCC#CC1(COC1)O,3.1766,81.4,-0.2468,0.0289,0.2757,0.156741,35.422,-422.974267,-422.964068,-422.963124,-423.012163,9
97674,C1C(CO1)(C#CCO)N,3.2374,78.24,-0.2444,0.0202,0.2646,0.146087,34.728,-439.007857,-438.997765,-438.996821,-439.045206,9
97675,C1CC(C1)(C#CCO)O,0.9417,81.24,-0.2518,0.0267,0.2784,0.157324,35.83,-422.975386,-422.965386,-422.964441,-423.011647,9
97676,C1C(CO1)(C#CCO)O,3.3982,74.48,-0.249,0.0145,0.2635,0.133122,34.129,-458.888461,-458.878513,-458.877569,-458.925191,9
97677,CCC#CC1(CC1)CC,0.081,96.73,-0.2251,0.0575,0.2827,0.20385,39.214,-351.131322,-351.120425,-351.119481,-351.170133,9
97678,CCC#CC1(CC)CN1,1.7567,93.25,-0.2263,0.0432,0.2695,0.192778,38.235,-367.173076,-367.16236,-367.161415,-367.210595,9
97679,CCC#CC1(CC)CO1,1.9433,89.15,-0.2438,0.0348,0.2786,0.179799,37.542,-387.053422,-387.042796,-387.041852,-387.090626,9
97680,CCC#CC1(CC1)OC,1.3927,89.85,-0.2285,0.0457,0.2743,0.179761,37.632,-387.043554,-387.032968,-387.032024,-387.080935,9
97681,CCC#CC1(CC1)CO,1.7942,89.72,-0.2358,0.0478,0.2836,0.180787,37.68,-387.053696,-387.04318,-387.042235,-387.090589,9
97682,CCC#CC1(CO)CN1,2.3329,86.08,-0.2333,0.0382,0.2715,0.169699,36.588,-403.094625,-403.084253,-403.083309,-403.132652,9
97683,CCC#CC1(CO)CO1,1.735,82.21,-0.2479,0.0273,0.2751,0.15658,35.993,-422.973745,-422.963413,-422.962468,-423.011905,9
97684,CCC1(CC1)C#CCO,1.2591,89.93,-0.2356,0.0344,0.27,0.180218,37.947,-387.046308,-387.035631,-387.034687,-387.083517,9
97685,CCC1(CN1)C#CCO,2.078,85.5,-0.2427,0.0269,0.2696,0.169207,36.883,-403.087249,-403.076806,-403.075862,-403.124355,9
97686,CCC1(CO1)C#CCO,0.8583,81.66,-0.256,0.0185,0.2744,0.156315,36.201,-422.970593,-422.960182,-422.959238,-423.008288,9
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97711,CCC#CC12CN(C1)C2,2.2953,91.11,-0.237,0.0403,0.2773,0.171584,32.796,-365.911373,-365.902529,-365.901585,-365.946397,9
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97719,CCC#CC12CCC1O2,2.0156,88.71,-0.2306,0.0276,0.2582,0.157825,33.453,-385.832049,-385.822817,-385.821873,-385.868153,9
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97727,CCC#CC1=CCCC1,0.246,100.99,-0.211,-0.005,0.206,0.182832,34.798,-349.960267,-349.950563,-349.949619,-349.997425,9
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97729,CCC#CC1=NCCO1,0.987,87.46,-0.2351,-0.0178,0.2173,0.147627,32.073,-401.943626,-401.93426,-401.933316,-401.980016,9
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97736,CCC#CC1C(C)C1C,0.2802,96.43,-0.2221,0.0532,0.2753,0.203662,39.52,-351.132406,-351.12128,-351.120335,-351.170564,9
97737,CCC#CC1C(C)C1O,1.5363,89.12,-0.2337,0.0429,0.2766,0.18008,38.173,-387.056796,-387.046016,-387.045072,-387.093929,9
97738,CCC#CC1C(C)N1C,1.6667,93.14,-0.2122,0.0434,0.2556,0.191701,38.658,-367.164018,-367.153025,-367.152081,-367.202552,9
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97741,CCC#CC1C2CC1C2,0.2092,94.61,-0.2354,0.0531,0.2886,0.183014,33.406,-349.883621,-349.874621,-349.873677,-349.921958,9
97742,CCC#CC1C2CC1O2,2.3073,86.38,-0.2354,0.0412,0.2766,0.158338,32.433,-385.794534,-385.785688,-385.784744,-385.829621,9
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97765,CCC#CC1CC(O)C1,1.5056,89.94,-0.2382,0.0539,0.2921,0.18135,36.618,-387.058142,-387.04798,-387.047036,-387.095786,9
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97772,CCC#CC1CC1(C)C,0.1951,98.61,-0.2225,0.0538,0.2762,0.203359,39.818,-351.13538,-351.124419,-351.123475,-351.172274,9
97773,CCC#CC1CC1(C)O,1.466,90.93,-0.2266,0.0532,0.2798,0.179576,38.723,-387.059487,-387.048803,-387.047859,-387.096048,9
97774,CCC#CC1NC1(C)C,1.3817,95.07,-0.2278,0.0465,0.2743,0.191897,38.999,-367.176898,-367.166049,-367.165105,-367.213906,9
97775,CCC#CC1OC1(C)C,1.9648,91.03,-0.2404,0.0322,0.2726,0.178931,38.424,-387.062058,-387.051237,-387.050292,-387.098944,9
97776,CCC#CC1CC1C#C,0.6419,92.3,-0.2292,0.0347,0.2639,0.156796,36.231,-348.687375,-348.677265,-348.676321,-348.724828,9
97777,CCC#CC1CC1C#N,3.6137,86.32,-0.2462,0.0174,0.2637,0.146621,34.043,-364.79525,-364.785533,-364.784589,-364.832034,9
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97780,CCC#CC1OC1C#C,2.1328,85.18,-0.2451,0.0094,0.2545,0.132549,34.531,-384.604586,-384.59475,-384.593806,-384.641128,9
97781,CCC#CC1OC1C#N,3.636,80.19,-0.2658,-0.0124,0.2534,0.122183,32.49,-400.708743,-400.699251,-400.698307,-400.745408,9
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97791,CCC#CC1OC1C=O,3.1383,80.73,-0.2555,-0.0416,0.2139,0.132633,33.45,-421.785276,-421.775505,-421.774561,-421.821905,9
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97816,CCC#CC1OC2CC12,1.7086,85.62,-0.2313,0.0288,0.2601,0.158059,33.036,-385.818061,-385.80896,-385.808016,-385.853575,9
97817,OCC#CC1CC2CC12,1.263,85.54,-0.2388,0.0342,0.273,0.158667,33.236,-385.818966,-385.809755,-385.808811,-385.855089,9
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97821,OCC#CC1OC2CC12,1.7091,77.98,-0.239,0.0172,0.2562,0.134643,31.668,-421.735393,-421.72657,-421.725626,-421.770523,9
97822,CCC#CC1CC=CC1,0.1029,94.18,-0.2377,0.0262,0.2639,0.182697,34.696,-349.948869,-349.939274,-349.93833,-349.985724,9
97823,CCC#CC1CN=CO1,2.1451,82.03,-0.2488,0.0196,0.2684,0.147685,31.89,-401.937676,-401.928449,-401.927505,-401.975104,9
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97825,OCC#CC1CN=CO1,1.2963,74.66,-0.2567,0.0125,0.2692,0.1243,30.527,-437.854624,-437.845709,-437.844764,-437.890675,9
97826,CCC#CC1CCC1=O,2.5242,87.6,-0.2297,-0.0207,0.209,0.157226,34.469,-385.878449,-385.868628,-385.867684,-385.915751,9
97827,CCC#CC1CNC1=O,3.4915,83.91,-0.2344,0.0291,0.2635,0.146816,33.623,-401.947705,-401.938022,-401.937078,-401.984228,9
97828,CCC#CC1COC1=N,2.4996,83.44,-0.2515,0.022,0.2735,0.14678,33.081,-401.922,-401.912511,-401.911566,-401.959528,9
97829,CCC#CC1COC1=O,4.0371,78.73,-0.2527,0.005,0.2577,0.134872,32.027,-421.82719,-421.81789,-421.816945,-421.863847,9
97830,CCC#CC1NCC1=O,2.3004,84.27,-0.2347,-0.0272,0.2074,0.145886,33.673,-401.91259,-401.902961,-401.902017,-401.949082,9
97831,CCC#CC1OCC1=O,1.2735,80.59,-0.244,-0.0357,0.2083,0.133191,32.734,-421.792253,-421.782718,-421.781774,-421.829102,9
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97833,OCC#CC1CNC1=O,2.949,76.33,-0.2435,0.0168,0.2603,0.12339,32.249,-437.86503,-437.855599,-437.854655,-437.901986,9
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97838,CC1CCC1C#CCO,1.3347,89.32,-0.2374,0.0351,0.2725,0.181135,36.598,-387.046309,-387.036018,-387.035074,-387.083188,9
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97841,CCC#CC1CCC1C,0.0839,96.46,-0.2353,0.0563,0.2916,0.204786,37.842,-351.131654,-351.121148,-351.120204,-351.170129,9
97842,CCC#CC1CCC1O,1.7741,88.75,-0.2422,0.0435,0.2856,0.181624,36.33,-387.059998,-387.049967,-387.049023,-387.096707,9
97843,CCC#CC1COC1C,1.9135,88.72,-0.2449,0.0438,0.2887,0.180874,36.158,-387.054659,-387.044307,-387.043363,-387.092413,9
97844,CCC#CC1OCC1C,1.9006,89.03,-0.2411,0.0304,0.2716,0.180793,36.12,-387.050885,-387.040481,-387.039537,-387.089517,9
97845,CCC#CC1OCC1O,2.1468,82.27,-0.2402,0.0303,0.2705,0.157069,35.041,-422.971386,-422.961213,-422.960269,-423.008711,9
97846,CN1CCC1C#CCO,2.2161,86.79,-0.2204,0.0325,0.2529,0.169456,35.573,-403.084422,-403.074294,-403.07335,-403.121498,9
97847,OCC#CC1CCC1O,2.4112,80.87,-0.2496,0.0229,0.2725,0.158233,34.963,-422.977349,-422.967603,-422.966659,-423.013842,9
97848,OCC#CC1NCC1O,2.521,78.69,-0.24,0.0218,0.2618,0.14658,34.396,-439.011852,-439.002016,-439.001072,-439.04862,9
97849,OCC#CC1OCC1O,2.926,74.66,-0.2506,0.0182,0.2688,0.133594,33.723,-458.888985,-458.87904,-458.878096,-458.925962,9
97850,CCC#CC1CCC=C1,0.1293,94.86,-0.234,0.0245,0.2585,0.182699,34.717,-349.948015,-349.938379,-349.937435,-349.985276,9
97851,CCC#CC1COC=N1,1.6746,82.24,-0.2495,0.018,0.2674,0.147822,31.864,-401.935534,-401.926274,-401.92533,-401.972685,9
97852,CCC#CC1OCC=C1,1.5163,87.5,-0.2392,0.0131,0.2523,0.158347,33.19,-385.864185,-385.854734,-385.85379,-385.901343,9
97853,OCC#CC1CCC=C1,1.2968,87.64,-0.2366,0.0207,0.2573,0.159,33.483,-385.862703,-385.853251,-385.852306,-385.899185,9
97854,OCC#CC1COC=N1,1.3356,74.62,-0.2571,0.0114,0.2684,0.124486,30.46,-437.852859,-437.843915,-437.842971,-437.889078,9
97855,OCC#CC1OCC=C1,2.0893,79.86,-0.246,0.005,0.251,0.135005,31.81,-421.781791,-421.772652,-421.771707,-421.817862,9
97856,CCC#CC1CCCC1,0.0868,96.24,-0.2355,0.0612,0.2967,0.206532,36.332,-351.156445,-351.146201,-351.145256,-351.194919,9
97857,CCC#CC1CCCO1,1.6166,88.14,-0.2386,0.0449,0.2835,0.18267,34.574,-387.074775,-387.06495,-387.064006,-387.113328,9
97858,CCC#CC1CCOC1,1.593,88.79,-0.239,0.0541,0.2931,0.182859,34.572,-387.074892,-387.064974,-387.064029,-387.112866,9
97859,CCC#CC1COCO1,1.9402,81.05,-0.2483,0.0319,0.2801,0.159,32.823,-422.99662,-422.987134,-422.986189,-423.033483,9
97860,CCC#CC1OCCO1,1.8632,80.18,-0.2472,0.0401,0.2873,0.158754,32.834,-422.996523,-422.986869,-422.985925,-423.035518,9
97861,C1CCC(C1)C#CCO,1.3145,89.08,-0.2374,0.0367,0.2741,0.182796,35.093,-387.071122,-387.06102,-387.060075,-387.110043,9
97862,OCC#CC1CCCO1,1.9505,79.8,-0.2497,0.0271,0.2767,0.159299,33.21,-422.992168,-422.982557,-422.981613,-423.029538,9
97863,OCC#CC1CCOC1,2.022,81.49,-0.2411,0.0308,0.2719,0.159239,33.301,-422.989398,-422.979713,-422.978769,-423.026892,9
97864,OCC#CC1COCO1,1.725,73.5,-0.259,0.0213,0.2802,0.135508,31.499,-458.913635,-458.904397,-458.903453,-458.950292,9
97865,C1COC(O1)C#CCO,2.4292,72.67,-0.2567,0.0165,0.2733,0.135379,31.484,-458.913183,-458.903826,-458.902882,-458.950586,9
97866,CCC#CCC#CC#C,1.2415,99.67,-0.2415,-0.0135,0.228,0.132653,36.132,-347.476672,-347.46623,-347.465286,-347.514111,9
97867,CCC#CCC#CC#N,5.4023,92.32,-0.2662,-0.041,0.2252,0.122514,33.821,-363.577039,-363.567,-363.566055,-363.614297,9
97868,C#CC#CCC#CCO,1.626,91.92,-0.2447,-0.0159,0.2288,0.108908,34.888,-383.390917,-383.380653,-383.379709,-383.428438,9
97869,C(C#CCO)C#CC#N,5.2045,84.58,-0.2682,-0.0434,0.2249,0.098748,32.592,-399.490971,-399.481107,-399.480163,-399.528309,9
97870,CCC#CCC#CC=O,4.1538,89.68,-0.26,-0.0605,0.1995,0.132491,34.913,-384.642902,-384.632206,-384.631262,-384.681846,9
97871,C(C#CCO)C#CC=O,4.021,82.12,-0.2605,-0.0631,0.1974,0.108694,33.686,-420.55685,-420.546273,-420.545329,-420.597222,9
97872,CCC#CCC#CCC,0.1317,97.84,-0.2371,0.0448,0.2818,0.179815,38.833,-349.911794,-349.900324,-349.89938,-349.951134,9
97873,CCC#CCC#CCO,1.5014,90.42,-0.2397,0.0275,0.2672,0.156036,37.602,-385.82624,-385.814894,-385.813949,-385.866869,9
97874,C(C#CCO)C#CCO,1.469,82.86,-0.2444,0.0293,0.2737,0.132281,36.367,-421.740884,-421.729741,-421.728796,-421.781026,9
97875,CCC#CCC(=O)C#C,2.424,86.64,-0.2496,-0.0587,0.1908,0.131778,35.63,-384.645001,-384.634529,-384.633584,-384.682733,9
97876,CCC#CCC(=O)C#N,3.9303,81.35,-0.2664,-0.0878,0.1786,0.121052,33.87,-400.74471,-400.734485,-400.733541,-400.783108,9
97877,C#CC(=O)CC#CCO,1.7228,79.4,-0.2506,-0.0615,0.1891,0.107985,34.411,-420.559275,-420.548935,-420.547991,-420.597246,9
97878,C(C#CCO)C(=O)C#N,3.9622,73.77,-0.2663,-0.0908,0.1755,0.097316,32.641,-436.658587,-436.64855,-436.647606,-436.696241,9
97879,CCC#CCC(=O)C=O,1.0801,79.82,-0.2461,-0.0985,0.1477,0.13166,34.637,-421.821322,-421.810858,-421.809914,-421.860588,9
97880,C(C#CCO)C(=O)C=O,1.2312,72.19,-0.2546,-0.105,0.1496,0.108331,33.237,-457.738518,-457.728375,-457.727431,-457.776508,9
97881,CCC#CCC(=N)OC,2.218,86.3,-0.2424,0.0258,0.2681,0.168826,36.995,-403.130387,-403.119572,-403.118628,-403.168667,9
97882,CCC#CCC(=O)CC,2.1616,89.16,-0.2377,-0.0094,0.2284,0.178578,38.613,-387.095411,-387.08392,-387.082976,-387.136408,9
97883,CCC#CCC(=O)CO,3.4821,82.28,-0.2383,-0.0109,0.2273,0.155013,37.322,-423.008314,-422.997146,-422.996202,-423.048265,9
97884,CCC#CCC(=O)NC,4.0,86.72,-0.2363,0.0382,0.2744,0.168922,37.533,-403.166085,-403.154984,-403.154039,-403.204603,9
97885,CCC#CCC(=O)OC,1.4163,82.25,-0.2466,0.0157,0.2622,0.156099,36.386,-423.038318,-423.027328,-423.026384,-423.077413,9
97886,CCC(=O)CC#CCO,1.3611,82.31,-0.2404,-0.012,0.2284,0.154903,37.37,-423.009842,-422.998563,-422.997618,-423.049752,9
97887,CNC(=O)CC#CCO,4.5818,78.97,-0.2395,0.0173,0.2568,0.145182,36.275,-439.081467,-439.070518,-439.069574,-439.12009,9
97888,COC(=N)CC#CCO,2.0348,78.97,-0.2574,0.0254,0.2827,0.145067,35.851,-439.051583,-439.040906,-439.039962,-439.089512,9
97889,COC(=O)CC#CCO,1.0595,74.91,-0.2483,0.0129,0.2612,0.132418,35.139,-458.952766,-458.941988,-458.941044,-458.991543,9
97890,C(C#CCO)C(=O)CO,2.4684,75.32,-0.2409,-0.0137,0.2271,0.131311,36.088,-458.922747,-458.911769,-458.910825,-458.96192,9
97891,CC(C)(C)CC#CCO,1.2364,91.6,-0.2415,0.0347,0.2762,0.201836,41.756,-388.267889,-388.256209,-388.255265,-388.306522,9
97892,CC(C)(CC#CCO)O,1.4099,84.69,-0.2401,0.036,0.276,0.17788,40.796,-424.19505,-424.18349,-424.182546,-424.233417,9
97893,CCC#CCC(C)(C)C,0.1599,98.68,-0.2402,0.0574,0.2976,0.225501,43.011,-352.35315,-352.341274,-352.340329,-352.392422,9
97894,CCC#CCC(C)(C)O,1.1528,91.56,-0.2389,0.0501,0.289,0.201599,42.033,-388.280309,-388.268551,-388.267607,-388.319316,9
97895,CC(CC#CCO)C#C,1.2318,87.71,-0.252,0.0285,0.2806,0.155766,38.06,-385.825198,-385.814265,-385.813321,-385.863492,9
97896,CC(CC#CCO)C#N,3.0361,82.11,-0.268,0.0152,0.2831,0.145556,35.969,-401.933112,-401.922564,-401.92162,-401.970794,9
97897,CCC#CCC(C)C#C,0.8626,95.68,-0.2451,0.0433,0.2884,0.179147,39.437,-349.907599,-349.896366,-349.895422,-349.946925,9
97898,CCC#CCC(C)C#N,4.4426,90.04,-0.2586,0.027,0.2856,0.168912,37.358,-366.016049,-366.005167,-366.004223,-366.055246,9
97899,CCC#CCC(N)C#N,5.0471,86.45,-0.2575,0.0185,0.276,0.158147,36.815,-382.056732,-382.046089,-382.045144,-382.094037,9
97900,CCC#CCC(O)C#C,1.1565,88.26,-0.2433,0.0286,0.2718,0.15545,38.202,-385.827867,-385.816857,-385.815913,-385.866892,9
97901,CCC#CCC(O)C#N,3.7953,83.1,-0.2591,0.0081,0.2671,0.145079,36.193,-401.93376,-401.92309,-401.922145,-401.973192,9
97902,NC(CC#CCO)C#N,3.9919,78.66,-0.2626,0.0086,0.2713,0.134646,35.476,-417.973736,-417.963348,-417.962404,-418.011276,9
97903,OCC#CCC(O)C#C,2.887,80.8,-0.2509,0.0234,0.2744,0.132082,36.83,-421.745184,-421.734475,-421.733531,-421.782942,9
97904,OCC#CCC(O)C#N,4.3212,75.71,-0.26,0.0051,0.2651,0.121386,34.946,-437.848022,-437.837586,-437.836642,-437.885641,9
97905,CC(CC#CCO)C=O,0.8878,81.6,-0.249,-0.0273,0.2217,0.155679,36.8,-423.004879,-422.994019,-422.993075,-423.043226,9
97906,CCC#CCC(C)C=O,2.8834,90.04,-0.2434,-0.0233,0.2202,0.178936,38.322,-387.084921,-387.073629,-387.072685,-387.125058,9
97907,CCC#CCC(O)C=O,2.7329,82.07,-0.2517,-0.0381,0.2136,0.156092,36.33,-423.0142,-423.003636,-423.002691,-423.053292,9
97908,CCC#CCN(C)C=O,4.0229,86.72,-0.2452,0.0259,0.2711,0.168913,36.806,-403.14968,-403.138797,-403.137852,-403.188667,9
97909,CN(CC#CCO)C=O,4.0317,79.73,-0.2472,0.0187,0.2659,0.14511,35.608,-439.064073,-439.053376,-439.052432,-439.102158,9
97910,OCC#CCC(O)C=O,2.2201,75.56,-0.254,-0.0476,0.2064,0.132384,35.122,-458.928618,-458.918235,-458.917291,-458.966366,9
97911,CC(CO)CC#CCO,1.4845,85.11,-0.2422,0.0366,0.2788,0.179141,39.577,-424.186384,-424.174786,-424.173841,-424.225932,9
97912,CCC#CCC(C)CC,0.104,99.89,-0.2388,0.0576,0.2963,0.226449,42.016,-352.350251,-352.33833,-352.337386,-352.389113,9
97913,CCC#CCC(C)CO,1.2494,92.44,-0.2396,0.0565,0.2961,0.20295,40.788,-388.271567,-388.259841,-388.258897,-388.310212,9
97914,CCC#CCC(C)OC,1.0841,92.5,-0.2361,0.0592,0.2953,0.202308,40.495,-388.265569,-388.25379,-388.252846,-388.304673,9
97915,CCC#CCC(O)CC,1.2329,92.41,-0.238,0.0548,0.2928,0.202631,40.923,-388.275787,-388.26402,-388.263075,-388.315611,9
97916,CCC#CCC(O)CO,2.9653,85.29,-0.2511,0.0432,0.2943,0.18009,38.958,-424.202259,-424.191113,-424.190169,-424.240648,9
97917,CCC(C)CC#CCO,1.2523,92.47,-0.2407,0.0364,0.2771,0.202687,40.778,-388.265135,-388.253376,-388.252432,-388.304691,9
97918,CCC(O)CC#CCO,3.0142,85.13,-0.2458,0.0345,0.2803,0.179297,39.549,-424.193308,-424.181831,-424.180887,-424.232328,9
97919,COC(C)CC#CCO,1.9357,84.75,-0.2455,0.0386,0.2841,0.178916,39.144,-424.183535,-424.172022,-424.171077,-424.222679,9
97920,OCC#CCC(O)CO,2.5866,77.3,-0.255,0.0257,0.2807,0.156528,37.616,-460.11623,-460.10533,-460.104386,-460.154567,9
97921,CC1(CC1)CC#CCO,1.3287,88.33,-0.2421,0.0363,0.2784,0.179992,37.894,-387.044323,-387.033674,-387.03273,-387.082212,9
97922,CC1(CC#CCO)CN1,2.0541,84.47,-0.2411,0.0363,0.2773,0.169188,36.817,-403.089249,-403.078867,-403.077923,-403.126721,9
97923,CC1(CC#CCO)CO1,2.6631,80.79,-0.2507,0.0321,0.2828,0.156231,36.175,-422.97232,-422.961982,-422.961038,-423.009676,9
97924,CCC#CCC1(CC1)C,0.1814,95.38,-0.2403,0.0574,0.2977,0.203715,39.124,-351.129639,-351.118805,-351.117861,-351.168188,9
97925,CCC#CCC1(C)CN1,1.4175,91.67,-0.2394,0.051,0.2903,0.192473,38.203,-367.1714,-367.160704,-367.15976,-367.210036,9
97926,CCC#CCC1(C)CO1,1.598,88.39,-0.2427,0.0529,0.2956,0.179651,37.523,-387.054803,-387.044188,-387.043244,-387.092609,9
97927,CCC#CCC1(CC1)O,1.6875,88.6,-0.2432,0.0464,0.2895,0.180241,37.785,-387.055495,-387.045068,-387.044124,-387.092607,9
97928,C1CC1(CC#CCO)O,2.0243,80.66,-0.2509,0.028,0.2789,0.156822,36.439,-422.973027,-422.962878,-422.961933,-423.0099,9
97929,CC1CC1CC#CCO,1.225,89.32,-0.2392,0.0377,0.2769,0.18034,37.605,-387.041064,-387.030317,-387.029372,-387.079142,9
97930,CC1CN1CC#CCO,1.0186,83.93,-0.2263,0.0297,0.256,0.168956,36.517,-403.075464,-403.065095,-403.064151,-403.112359,9
97931,CC1NC1CC#CCO,2.002,85.73,-0.2407,0.0372,0.2778,0.1693,36.67,-403.087822,-403.077265,-403.07632,-403.12583,9
97932,CC1OC1CC#CCO,2.8713,82.09,-0.2509,0.0327,0.2836,0.156419,35.948,-422.970624,-422.960153,-422.959209,-423.008657,9
97933,CCC#CCC1CC1C,0.1335,96.61,-0.2375,0.0608,0.2983,0.204121,38.833,-351.126201,-351.115283,-351.114339,-351.16393,9
97934,CCC#CCC1CC1O,1.4793,88.63,-0.2362,0.0652,0.3013,0.180478,37.532,-387.049418,-387.038816,-387.037872,-387.087857,9
97935,CCC#CCC1CN1C,1.0438,91.95,-0.2229,0.0559,0.2788,0.192403,37.777,-367.157902,-367.147241,-367.146297,-367.195369,9
97936,CCC#CCC1NC1C,1.3703,93.46,-0.2341,0.0604,0.2944,0.192831,37.975,-367.169835,-367.159074,-367.15813,-367.207519,9
97937,CCC#CCC1OC1C,1.6636,89.78,-0.2426,0.0548,0.2974,0.17992,37.281,-387.05302,-387.04233,-387.041386,-387.090587,9
97938,CCC#CCN1CC1C,1.6784,91.41,-0.2206,0.0466,0.2672,0.192296,37.91,-367.15772,-367.147061,-367.146117,-367.195063,9
97939,CN1CC1CC#CCO,1.9242,84.46,-0.2284,0.0316,0.2599,0.169007,36.41,-403.075518,-403.065115,-403.064171,-403.112894,9
97940,OCC#CCC1CC1O,2.8253,79.36,-0.2313,0.0194,0.2507,0.157397,35.912,-422.966132,-422.956051,-422.955106,-423.002805,9
97941,CCC#CCC1CCC1,0.1293,95.94,-0.2379,0.0597,0.2976,0.20519,37.148,-351.128843,-351.118473,-351.117528,-351.16619,9
97942,CCC#CCC1CCO1,1.5251,89.41,-0.2346,0.0539,0.2885,0.181265,35.455,-387.05052,-387.040289,-387.039345,-387.088305,9
97943,CCC#CCC1COC1,1.9529,88.17,-0.2429,0.0512,0.2942,0.181407,35.273,-387.046639,-387.036356,-387.035412,-387.085256,9
97944,C1CC(C1)CC#CCO,1.2409,88.88,-0.2397,0.0369,0.2766,0.181428,35.918,-387.043589,-387.033375,-387.032431,-387.081726,9
97945,OCC#CCC1CCO1,2.9871,81.68,-0.242,0.0337,0.2757,0.157871,34.097,-422.968192,-422.958217,-422.957272,-423.005856,9
97946,C1C(CO1)CC#CCO,2.0387,80.96,-0.2446,0.0296,0.2742,0.157662,34.04,-422.961229,-422.951124,-422.95018,-422.999941,9
97947,C1CN(C1)CC#CCO,1.9631,85.58,-0.2185,0.0347,0.2532,0.169977,34.738,-403.079666,-403.069716,-403.068772,-403.116738,9
97948,CC#CCCC#CCO,1.2255,92.13,-0.2394,0.0326,0.272,0.155674,37.737,-385.832471,-385.820889,-385.819945,-385.87358,9
97949,CCC#CCCC#CC,0.0771,99.31,-0.2377,0.0518,0.2895,0.17939,38.968,-349.917884,-349.906106,-349.905162,-349.959955,9
97950,CC(=N)OCC#CCO,3.3442,80.67,-0.2601,0.0201,0.2801,0.14448,36.013,-439.047365,-439.036638,-439.035694,-439.08524,9
97951,CC(=O)CCC#CCO,2.2192,82.54,-0.2437,-0.013,0.2307,0.154966,37.291,-423.013481,-423.002164,-423.001219,-423.05442,9
97952,CC(=O)NCC#CCO,3.3467,80.05,-0.243,0.0248,0.2678,0.144644,36.533,-439.078766,-439.067653,-439.066709,-439.118758,9
97953,CC(=O)OCC#CCO,2.9772,76.27,-0.2579,0.013,0.2709,0.132043,35.188,-458.956043,-458.945224,-458.944279,-458.99517,9
97954,CCC#CCCC(=O)C,2.6595,89.7,-0.237,-0.0122,0.2248,0.178718,38.531,-387.098642,-387.087181,-387.086237,-387.138662,9
97955,CCC#CCCC(=O)N,3.5364,85.91,-0.238,0.0302,0.2682,0.168448,38.256,-403.169707,-403.158309,-403.157365,-403.210118,9
97956,CCC#CCNC(=O)C,3.6832,87.06,-0.239,0.0309,0.2699,0.168308,37.812,-403.164121,-403.152751,-403.151806,-403.205728,9
97957,CCC#CCNC(=O)N,3.4926,82.68,-0.2417,0.0398,0.2815,0.158509,37.012,-419.225067,-419.214405,-419.213461,-419.263258,9
97958,CCC#CCOC(C)=N,1.2865,87.95,-0.2475,0.0331,0.2805,0.168236,37.274,-403.137336,-403.12633,-403.125386,-403.176628,9
97959,CCC#CCOC(=O)C,2.2907,83.53,-0.2536,0.0157,0.2693,0.155827,36.41,-423.041646,-423.030623,-423.029679,-423.080999,9
97960,CCC#CCOC(=O)N,2.737,79.17,-0.2517,0.035,0.2867,0.145643,36.024,-439.105787,-439.095184,-439.09424,-439.144115,9
97961,C(CC(=O)N)C#CCO,2.8082,78.74,-0.2424,0.028,0.2704,0.144703,37.018,-439.084629,-439.073375,-439.072431,-439.125445,9
97962,C(C#CCO)NC(=O)N,2.9056,74.69,-0.2494,0.0291,0.2786,0.135022,35.674,-455.142773,-455.132377,-455.131433,-455.18103,9
97963,C(C#CCOC(=O)N)O,3.0084,72.15,-0.2576,0.0262,0.2839,0.121877,34.785,-475.020108,-475.009688,-475.008743,-475.058194,9
97964,[NH3+]CC#CCCC([O-])=O,5.4313,77.25,-0.2555,0.0155,0.271,0.146689,35.07,-439.086043,-439.075885,-439.074941,-439.123203,9
97965,CC(C)CCC#CCO,1.2705,92.99,-0.2398,0.0378,0.2776,0.202573,40.82,-388.264986,-388.253184,-388.25224,-388.30453,9
97966,CC(C)OCC#CCO,1.217,84.3,-0.2579,0.0297,0.2876,0.178931,39.113,-424.184953,-424.17361,-424.172666,-424.223768,9
97967,CC(O)CCC#CCO,1.2388,85.26,-0.246,0.0381,0.2842,0.179418,39.459,-424.195282,-424.18386,-424.182916,-424.235559,9
97968,CCC#CCCC(C)C,0.1247,100.31,-0.2382,0.0604,0.2986,0.226357,42.024,-352.350134,-352.338173,-352.337229,-352.389543,9
97969,CCC#CCCC(C)O,1.4858,92.77,-0.2372,0.0628,0.3,0.202813,40.808,-388.277409,-388.265739,-388.264795,-388.317181,9
97970,CCC#CCOC(C)C,0.8128,93.76,-0.2391,0.0447,0.2838,0.201925,40.59,-388.266317,-388.254512,-388.253568,-388.306461,9
97971,CCC#CCCC1CC1,0.1574,96.69,-0.2377,0.0631,0.3008,0.204466,38.19,-351.126396,-351.115589,-351.114645,-351.165307,9
97972,CCC#CCCC1CO1,1.7503,89.71,-0.2418,0.0578,0.2996,0.180631,36.411,-387.048777,-387.038252,-387.037307,-387.086538,9
97973,CCC#CCCN1CC1,1.0734,93.64,-0.2336,0.0614,0.295,0.192808,37.083,-367.16023,-367.149649,-367.148705,-367.198371,9
97974,CCC#CCOC1CC1,0.8774,90.32,-0.2407,0.0435,0.2842,0.180006,36.72,-387.037958,-387.027411,-387.026467,-387.076438,9
97975,C1CC1CCC#CCO,1.1713,89.58,-0.2395,0.0378,0.2772,0.180769,36.956,-387.041099,-387.030478,-387.029534,-387.0794,9
97976,OCC#CCCC1CO1,1.31,81.97,-0.2501,0.0343,0.2845,0.15714,35.081,-422.966547,-422.956254,-422.95531,-423.004577,9
97977,C1CN1CCC#CCO,2.2255,86.51,-0.2356,0.0361,0.2717,0.169026,35.867,-403.074892,-403.064466,-403.063522,-403.113244,9
97978,C1CC1OCC#CCO,1.8253,82.73,-0.2505,0.0314,0.2819,0.15664,35.354,-422.955543,-422.945306,-422.944362,-422.993068,9
97979,CCC#CCOC=NC,2.8553,91.89,-0.2463,0.0201,0.2664,0.1674,37.284,-403.114826,-403.103525,-403.10258,-403.155746,9
97980,CN=COCC#CCO,3.2847,81.86,-0.2493,0.0146,0.2639,0.144077,35.912,-439.030679,-439.019818,-439.018874,-439.069193,9
97981,CCC#CCCCC#C,0.7243,95.55,-0.2423,0.0446,0.2868,0.179427,38.877,-349.906546,-349.895319,-349.894374,-349.945881,9
97982,CCC#CCCCC#N,4.135,90.36,-0.2536,0.0265,0.2801,0.169267,36.725,-366.015062,-366.004215,-366.003271,-366.054803,9
97983,CCC#CCNCC#N,4.6765,85.99,-0.2509,0.0155,0.2664,0.158174,35.852,-382.047105,-382.036502,-382.035558,-382.08825,9
97984,CCC#CCOCC#C,1.3171,89.77,-0.2463,0.0175,0.2638,0.155073,37.161,-385.812103,-385.801091,-385.800147,-385.85161,9
97985,CCC#CCOCC#N,4.7401,84.45,-0.2593,-0.0018,0.2575,0.144764,35.12,-401.917985,-401.907361,-401.906417,-401.956688,9
97986,C#CCCCC#CCO,1.5151,88.39,-0.2438,0.0333,0.2771,0.155709,37.64,-385.821123,-385.810081,-385.809137,-385.859941,9
97987,C(CC#CCO)CC#N,4.3685,83.18,-0.2545,0.0235,0.278,0.145556,35.492,-401.929437,-401.918785,-401.917841,-401.967994,9
97988,C(C#CCO)NCC#N,4.7327,78.34,-0.2574,0.0106,0.2679,0.134844,34.478,-417.963959,-417.953692,-417.952747,-418.001709,9
97989,C#CCOCC#CCO,1.5371,82.42,-0.2551,0.0151,0.2702,0.131332,35.939,-421.726587,-421.715805,-421.714861,-421.764643,9
97990,C(C#CCOCC#N)O,4.7372,77.3,-0.2662,-0.0046,0.2616,0.121049,33.885,-437.831987,-437.82157,-437.820625,-437.869876,9
97991,CCC#CCCCC=O,2.8463,90.87,-0.2455,-0.0225,0.223,0.179312,37.657,-387.08413,-387.072883,-387.071939,-387.123827,9
97992,CCC#CCCNC=O,3.6377,86.91,-0.2422,0.0272,0.2694,0.169428,36.795,-403.156645,-403.145724,-403.14478,-403.195681,9
97993,CCC#CCCOC=N,3.5923,88.93,-0.2516,0.0208,0.2724,0.168723,36.653,-403.124504,-403.113444,-403.112499,-403.163465,9
97994,CCC#CCCOC=O,4.3631,83.81,-0.2582,0.0052,0.2634,0.156563,35.556,-423.028377,-423.017631,-423.016686,-423.068085,9
97995,CCC#CCNCC=O,2.9054,85.84,-0.2407,-0.0246,0.2161,0.168253,36.869,-403.1188,-403.107807,-403.106863,-403.157822,9
97996,CCC#CCOCC=O,3.3084,83.8,-0.2525,-0.0284,0.224,0.154771,36.164,-422.993263,-422.982165,-422.981221,-423.032478,9
97997,C(CC=O)CC#CCO,2.5379,83.25,-0.2512,-0.0259,0.2253,0.155906,36.301,-423.001499,-422.99051,-422.989566,-423.041275,9
97998,C(CNC=O)C#CCO,2.5026,79.7,-0.2439,0.0244,0.2682,0.145633,35.598,-439.071511,-439.060754,-439.05981,-439.110469,9
97999,OCC#CCCOC=N,3.8145,81.56,-0.2545,0.0197,0.2743,0.144851,35.443,-439.039158,-439.02822,-439.027276,-439.079174,9
98000,C(COC=O)C#CCO,4.878,76.57,-0.2587,0.0044,0.2632,0.132854,34.321,-458.942752,-458.932205,-458.931261,-458.981739,9
98001,C(C=O)NCC#CCO,3.5555,78.07,-0.2463,-0.0273,0.219,0.144844,35.511,-439.035931,-439.025237,-439.024292,-439.074631,9
98002,C(C=O)OCC#CCO,3.6045,76.53,-0.258,-0.0297,0.2282,0.131026,34.939,-458.907669,-458.896795,-458.895851,-458.946463,9
98003,CC#CC#CC(=O)CO,5.3124,94.83,-0.2511,-0.0682,0.1828,0.10868,34.127,-420.586549,-420.576052,-420.575108,-420.625566,9
98004,CCC(=O)C#CC#CC,3.997,102.41,-0.248,-0.0666,0.1815,0.132121,35.573,-384.673254,-384.662454,-384.661509,-384.712775,9
98005,CC#CC#CC(=O)NC,4.2457,99.73,-0.2418,-0.0459,0.196,0.121736,34.9,-400.738135,-400.727375,-400.726431,-400.778086,9
98006,CC#CC#CC(=O)OC,2.7647,95.31,-0.2487,-0.0587,0.19,0.109571,33.294,-420.611863,-420.601571,-420.600627,-420.65067,9
98007,CC(=O)C#CC(=O)CO,2.9506,76.37,-0.2812,-0.0838,0.1974,0.108103,33.529,-457.758462,-457.74832,-457.747376,-457.795716,9
98008,CCC(=O)C#CC(=O)C,3.1324,82.82,-0.27,-0.0699,0.2001,0.131417,35.218,-421.836788,-421.826146,-421.825202,-421.874699,9
98009,CCC(=O)C#CC(=O)N,3.2203,78.91,-0.269,-0.0669,0.2021,0.121189,34.901,-437.907014,-437.896575,-437.895631,-437.944713,9
98010,CNC(=[NH2+])C#CC([O-])=O,15.7708,91.8,-0.2015,-0.0767,0.1249,0.10994,34.73,-453.917607,-453.906925,-453.90598,-453.955558,9
98011,CC(=O)C#CC(=O)NC,3.271,80.78,-0.267,-0.0686,0.1983,0.121052,34.513,-437.902249,-437.89164,-437.890696,-437.940611,9
98012,CNC(=O)C#CC(=O)N,0.3077,76.67,-0.2646,-0.0591,0.2055,0.110826,34.185,-453.97309,-453.962627,-453.961683,-454.011785,9
98013,CC(=O)C#CC(=O)OC,3.1568,76.16,-0.2735,-0.0667,0.2068,0.10878,33.021,-457.775401,-457.765217,-457.764273,-457.812705,9
98014,COC(=O)C#CC(=O)N,3.5983,72.22,-0.2721,-0.0522,0.2199,0.098468,32.769,-473.845641,-473.835595,-473.834651,-473.882835,9
98015,C(C(=O)C#CC(=O)N)O,3.0494,71.74,-0.2715,-0.0732,0.1983,0.097571,33.609,-473.820299,-473.810106,-473.809162,-473.857794,9
98016,CC(C)C#CC(=O)CO,4.5137,85.28,-0.2666,-0.0591,0.2074,0.155747,37.065,-423.020816,-423.010069,-423.009124,-423.059235,9
98017,CC(O)C#CC(=O)CO,3.3876,77.94,-0.2722,-0.0664,0.2059,0.132147,35.851,-458.941492,-458.931038,-458.930094,-458.978756,9
98018,CCC(=O)C#CC(C)C,3.402,91.87,-0.2512,-0.042,0.2092,0.178862,38.901,-387.097273,-387.085933,-387.084989,-387.136328,9
98019,CCC(=O)C#CC(C)O,2.5462,84.2,-0.2588,-0.0495,0.2093,0.15523,37.693,-423.018494,-423.007445,-423.0065,-423.056804,9
98020,CC(C)C#CC(=O)NC,3.8686,89.5,-0.2471,-0.0123,0.2348,0.168506,38.21,-403.162192,-403.150927,-403.149983,-403.201106,9
98021,CNC(=O)C#CC(C)O,2.66,81.82,-0.255,-0.0226,0.2324,0.14487,36.985,-439.083606,-439.0726,-439.071656,-439.122323,9
98022,CC(C)C#CC(=O)OC,2.2079,85.21,-0.2619,-0.029,0.2328,0.156326,36.648,-423.036579,-423.025769,-423.024825,-423.074526,9
98023,COC(=O)C#CC(C)O,1.9397,77.59,-0.2719,-0.0365,0.2353,0.132664,35.459,-458.957689,-458.947148,-458.946204,-458.995101,9
98024,CCC(=O)C#CC1CC1,3.5794,91.55,-0.2488,-0.0405,0.2083,0.157002,35.036,-385.875355,-385.865247,-385.864303,-385.912496,9
98025,CCC(=O)C#CC1CN1,2.3725,88.17,-0.2536,-0.0515,0.2021,0.145857,34.017,-401.912793,-401.902859,-401.901914,-401.949663,9
98026,CCC(=O)C#CC1CO1,2.2321,82.78,-0.2615,-0.0562,0.2053,0.132835,33.315,-421.789836,-421.779988,-421.779044,-421.826814,9
98027,CNC(=O)C#CC1CC1,3.8297,88.8,-0.2459,-0.0123,0.2336,0.146553,34.384,-401.939771,-401.929692,-401.928747,-401.977173,9
98028,CNC(=O)C#CC1CN1,3.1881,85.32,-0.2474,-0.0243,0.2231,0.135453,33.353,-417.977543,-417.967643,-417.966699,-418.014558,9
98029,CNC(=O)C#CC1CO1,2.5278,80.13,-0.2575,-0.0282,0.2293,0.122462,32.63,-437.855077,-437.845276,-437.844332,-437.892141,9
98030,COC(=O)C#CC1CC1,2.3504,84.61,-0.2578,-0.0283,0.2295,0.134338,32.824,-421.81448,-421.804846,-421.803902,-421.850965,9
98031,COC(=O)C#CC1CN1,1.5285,81.17,-0.2544,-0.0399,0.2145,0.123186,31.818,-437.851771,-437.842298,-437.841354,-437.888013,9
98032,COC(=O)C#CC1CO1,3.0337,76.26,-0.276,-0.0455,0.2305,0.11017,31.114,-457.72845,-457.719054,-457.718109,-457.764836,9
98033,C1CC1C#CC(=O)CO,4.9718,85.44,-0.2608,-0.0569,0.2039,0.133938,33.174,-421.799043,-421.789549,-421.788605,-421.835163,9
98034,OCC(=O)C#CC1CN1,3.2523,82.24,-0.2618,-0.0679,0.194,0.122724,32.199,-437.835809,-437.826464,-437.82552,-437.871728,9
98035,OCC(=O)C#CC1CO1,3.6117,76.58,-0.2727,-0.0727,0.2,0.10963,31.549,-457.712481,-457.703182,-457.702238,-457.748641,9
98036,CCC(=O)C#CCC#C,3.2854,85.76,-0.2573,-0.0485,0.2088,0.131659,35.723,-384.645558,-384.635045,-384.634101,-384.68386,9
98037,CCC(=O)C#CCC#N,5.5758,80.58,-0.2699,-0.0623,0.2076,0.121338,33.688,-400.750467,-400.740324,-400.73938,-400.788461,9
98038,CNC(=O)C#CCC#C,4.0345,83.44,-0.2538,-0.0187,0.235,0.121241,35.064,-400.710578,-400.700084,-400.69914,-400.749977,9
98039,CNC(=O)C#CCC#N,0.6869,77.86,-0.2645,-0.033,0.2315,0.111032,32.97,-416.81728,-416.807214,-416.806269,-416.854895,9
98040,COC(=O)C#CCC#C,2.197,78.97,-0.2698,-0.0357,0.2341,0.109002,33.521,-420.584906,-420.574856,-420.573912,-420.622514,9
98041,COC(=O)C#CCC#N,5.0546,73.84,-0.2864,-0.0498,0.2366,0.09869,31.483,-436.689763,-436.680073,-436.679129,-436.72722,9
98042,C#CCC#CC(=O)CO,4.659,78.6,-0.2591,-0.0502,0.2089,0.107985,34.459,-420.559036,-420.548745,-420.547801,-420.597469,9
98043,C(C#CC(=O)CO)C#N,6.8308,73.5,-0.2718,-0.0641,0.2076,0.097645,32.428,-436.663632,-436.653708,-436.652764,-436.701685,9
98044,CCC(=O)C#CCC=O,2.8692,82.08,-0.2619,-0.0565,0.2053,0.13141,34.675,-421.827734,-421.817185,-421.816241,-421.866281,9
98045,CNC(=O)C#CCC=O,3.8575,79.69,-0.2571,-0.0406,0.2165,0.121061,33.982,-437.892928,-437.882421,-437.881477,-437.931762,9
98046,COC(=O)C#CCC=O,2.5165,75.26,-0.2653,-0.047,0.2183,0.108776,32.468,-457.766857,-457.756773,-457.755829,-457.80488,9
98047,C(C=O)C#CC(=O)CO,2.6026,75.86,-0.2729,-0.0726,0.2003,0.108224,32.906,-457.750353,-457.740358,-457.739413,-457.788081,9
98048,CC#CC(=O)C(=O)CO,1.3508,74.51,-0.2453,-0.0938,0.1515,0.107766,34.144,-457.749933,-457.73941,-457.738466,-457.788325,9
98049,CCC(=O)C(=O)C#CC,1.5974,81.27,-0.2429,-0.0907,0.1522,0.131278,35.429,-421.836218,-421.825373,-421.824429,-421.875289,9
98050,CC#CC(=O)C(=N)NC,2.02,83.39,-0.2246,-0.076,0.1486,0.133346,35.607,-418.007022,-417.996136,-417.995192,-418.046071,9
98051,CC#CC(=O)C(=O)NC,0.5113,79.47,-0.2426,-0.0793,0.1633,0.121421,34.277,-437.907595,-437.89705,-437.896106,-437.946151,9
98052,CC#CC(=O)C(=O)OC,2.0103,74.5,-0.2565,-0.0853,0.1711,0.108734,33.147,-457.773961,-457.763614,-457.762669,-457.812445,9
98053,CC(=O)C(=O)C(=O)CO,2.557,63.75,-0.2533,-0.1115,0.1418,0.107284,33.628,-494.926268,-494.916106,-494.915162,-494.96309,9
98054,CCC(=O)C(=O)C(=O)C,1.5699,70.3,-0.2384,-0.0958,0.1426,0.130597,35.284,-459.006126,-458.995478,-458.994534,-459.043664,9
98055,CCC(=O)C(=O)C(=N)N,4.0282,71.7,-0.2356,-0.0678,0.1678,0.132933,35.602,-455.180494,-455.170146,-455.169202,-455.21703,9
98056,CCC(=O)C(=O)C(=O)N,2.8905,66.69,-0.239,-0.0828,0.1562,0.120731,34.61,-475.08056,-475.070292,-475.069348,-475.117898,9
98057,CC(=O)C(=O)C(=N)NC,2.6622,72.71,-0.2291,-0.1079,0.1212,0.133092,35.17,-455.176283,-455.165798,-455.164854,-455.213996,9
98058,CNC(=N)C(=O)C(=N)N,3.7825,74.17,-0.2185,-0.0837,0.1348,0.135511,35.322,-451.350673,-451.340618,-451.339674,-451.386676,9
98059,CNC(=N)C(=O)C(=O)N,3.7518,69.13,-0.2276,-0.095,0.1326,0.123444,34.324,-471.252786,-471.242852,-471.241908,-471.28881,9
98060,CC(=O)C(=O)C(=O)NC,3.5091,68.26,-0.2382,-0.0805,0.1577,0.120616,34.213,-475.076388,-475.065987,-475.065043,-475.113496,9
98061,CNC(=O)C(=O)C(=N)N,2.8066,70.5,-0.2418,-0.0863,0.1555,0.123614,33.556,-471.248816,-471.239219,-471.238275,-471.284505,9
98062,CNC(=O)C(=O)C(=O)N,3.7205,65.46,-0.2474,-0.0968,0.1506,0.11132,32.826,-491.152481,-491.142885,-491.141941,-491.188456,9
98063,CC(=O)C(=O)C(=O)OC,1.3054,63.83,-0.2505,-0.0988,0.1518,0.107835,33.146,-494.945689,-494.935366,-494.934422,-494.98361,9
98064,COC(=O)C(=O)C(=N)N,3.2595,65.22,-0.2545,-0.0697,0.1849,0.110203,33.478,-491.120615,-491.110658,-491.109714,-491.156634,9
98065,COC(=O)C(=O)C(=O)N,2.2587,60.18,-0.2525,-0.0835,0.1689,0.098131,32.424,-511.020856,-511.011046,-511.010102,-511.057119,9
98066,C(C(=O)C(=O)C(=N)N)O,5.0915,64.98,-0.2549,-0.0807,0.1742,0.109637,33.964,-491.101549,-491.091663,-491.090719,-491.137464,9
98067,C(C(=O)C(=O)C(=O)N)O,4.0976,60.08,-0.2417,-0.0906,0.1511,0.097125,33.34,-510.992757,-510.982791,-510.981847,-511.029057,9
98068,CC(C)C(=O)C(=O)CO,2.2784,73.15,-0.2532,-0.0952,0.1579,0.155136,36.982,-460.194446,-460.183803,-460.182859,-460.231035,9
98069,CC(O)C(=O)C(=O)CO,0.624,66.83,-0.2714,-0.1098,0.1616,0.131616,35.501,-496.119796,-496.109566,-496.108622,-496.155951,9
98070,CCC(=O)C(=N)N(C)C,2.7996,82.88,-0.2272,-0.0418,0.1854,0.180074,38.177,-420.424755,-420.413768,-420.412824,-420.461746,9
98071,CCC(=O)C(=O)C(C)C,0.3679,79.73,-0.2348,-0.0794,0.1555,0.178328,38.68,-424.273238,-424.26208,-424.261136,-424.310694,9
98072,CCC(=O)C(=O)C(C)O,2.0811,73.12,-0.253,-0.094,0.159,0.154943,37.11,-460.199383,-460.188697,-460.187753,-460.236242,9
98073,CCC(=O)C(=O)N(C)C,2.4135,78.78,-0.2335,-0.0467,0.1868,0.167715,37.448,-440.331445,-440.320381,-440.319436,-440.368828,9
98074,CN(C)C(=N)C(=O)CO,2.7702,75.72,-0.2376,-0.0505,0.1871,0.156699,36.527,-456.345998,-456.335416,-456.334472,-456.382665,9
98075,CN(C)C(=O)C(=O)CO,3.9003,72.36,-0.2505,-0.0666,0.1839,0.144465,35.773,-476.253373,-476.242759,-476.241815,-476.290417,9
98076,CC(C)C(=O)C(=N)NC,0.8374,82.01,-0.2259,-0.0544,0.1715,0.180454,38.806,-420.439888,-420.428776,-420.427832,-420.477007,9
98077,CNC(=N)C(=O)C(C)O,1.5002,75.26,-0.2371,-0.0693,0.1678,0.157132,37.218,-456.366421,-456.355829,-456.354885,-456.402622,9
98078,CC(C)C(=O)C(=O)NC,1.2364,78.0,-0.2366,-0.0596,0.177,0.16854,37.477,-440.34578,-440.334947,-440.334003,-440.382405,9
98079,CNC(=O)C(=O)C(C)O,3.1634,71.39,-0.2538,-0.0747,0.1791,0.145075,36.015,-476.271644,-476.261224,-476.26028,-476.307827,9
98080,CNC(=O)C(=O)N(C)C,0.5955,77.46,-0.235,-0.0282,0.2068,0.157919,36.063,-456.404837,-456.394093,-456.393149,-456.442263,9
98081,CN(C)C(=N)C(=O)OC,2.4603,76.1,-0.2264,-0.0216,0.2048,0.157176,36.071,-456.362529,-456.351915,-456.35097,-456.399027,9
98082,CC(C)C(=O)C(=O)OC,1.2733,73.36,-0.2477,-0.0687,0.179,0.155673,36.48,-460.211784,-460.201086,-460.200142,-460.248643,9
98083,COC(=O)C(=O)C(C)O,2.7788,66.77,-0.2677,-0.0838,0.1839,0.132266,34.928,-496.137917,-496.127665,-496.12672,-496.174268,9
98084,CN(C)C(=O)C(=O)OC,2.8621,72.03,-0.2446,-0.0233,0.2213,0.144959,35.305,-476.269829,-476.259154,-476.25821,-476.306733,9
98085,CCC(=O)C(=N)N1CC1,2.0994,79.3,-0.2446,-0.0542,0.1903,0.157656,34.314,-419.201954,-419.19228,-419.191336,-419.23748,9
98086,CCC(=O)C(=O)C1CC1,0.5389,78.3,-0.2363,-0.0781,0.1582,0.156815,34.554,-423.054699,-423.04486,-423.043915,-423.090891,9
98087,CCC(=O)C(=O)C1CN1,1.6484,75.09,-0.2468,-0.0895,0.1573,0.145686,33.49,-439.092744,-439.083086,-439.082142,-439.128724,9
98088,CCC(=O)C(=O)C1CO1,1.6914,70.54,-0.2447,-0.0937,0.1511,0.13244,32.966,-458.965613,-458.955923,-458.954979,-459.00201,9
98089,CCC(=O)C(=O)N1CC1,1.2655,75.18,-0.2387,-0.0652,0.1734,0.145174,33.636,-439.09989,-439.090158,-439.089214,-439.135776,9
98090,CNC(=N)C(=O)C1CC1,1.3438,80.52,-0.2253,-0.0533,0.1719,0.158829,34.703,-419.220546,-419.210756,-419.209811,-419.256451,9
98091,CNC(=N)C(=O)C1CN1,1.1083,77.07,-0.2328,-0.0656,0.1673,0.147849,33.606,-435.259489,-435.249926,-435.248982,-435.294814,9
98092,CNC(=N)C(=O)C1CO1,1.214,72.84,-0.2345,-0.0683,0.1662,0.134567,33.098,-455.131727,-455.122112,-455.121168,-455.167527,9
98093,CNC(=O)C(=N)N1CC1,1.8576,77.3,-0.2408,-0.0291,0.2116,0.147594,33.256,-435.273462,-435.263975,-435.263031,-435.308684,9
98094,CNC(=O)C(=O)C1CC1,0.961,76.53,-0.2375,-0.0588,0.1787,0.147029,33.363,-439.12698,-439.117456,-439.116512,-439.162382,9
98095,CNC(=O)C(=O)C1CN1,2.6694,73.31,-0.2475,-0.0713,0.1762,0.135872,32.338,-455.164869,-455.155515,-455.154571,-455.200081,9
98096,CNC(=O)C(=O)C1CO1,2.3551,68.72,-0.2457,-0.0761,0.1696,0.122633,31.803,-475.037985,-475.028608,-475.027664,-475.073541,9
98097,CNC(=O)C(=O)N1CC1,0.936,73.28,-0.2384,-0.0406,0.1978,0.135359,32.453,-455.172207,-455.162759,-455.161815,-455.207452,9
98098,COC(=O)C(=N)N1CC1,1.4696,72.71,-0.247,-0.0408,0.2062,0.134853,32.129,-455.139001,-455.129735,-455.128791,-455.174235,9
98099,COC(=O)C(=O)C1CC1,0.9806,71.75,-0.2495,-0.0683,0.1812,0.134161,32.36,-458.992741,-458.983358,-458.982414,-459.028313,9
98100,COC(=O)C(=O)C1CN1,2.0479,68.59,-0.2601,-0.0805,0.1796,0.123007,31.302,-475.030945,-475.02172,-475.020776,-475.066455,9
98101,COC(=O)C(=O)C1CO1,2.5467,64.12,-0.2577,-0.0849,0.1728,0.109799,30.771,-494.903703,-494.894478,-494.893534,-494.939408,9
98102,COC(=O)C(=O)N1CC1,1.7716,68.53,-0.251,-0.0524,0.1986,0.122521,31.419,-475.037721,-475.028433,-475.027489,-475.073151,9
98103,OCC(=O)C(=N)N1CC1,4.1756,72.54,-0.2566,-0.07,0.1866,0.134479,32.617,-455.124412,-455.115228,-455.114284,-455.159223,9
98104,C1CC1C(=O)C(=O)CO,1.4327,71.52,-0.2389,-0.081,0.158,0.133278,33.275,-458.968648,-458.959112,-458.958168,-459.004167,9
98105,OCC(=O)C(=O)C1CN1,1.6114,68.76,-0.2643,-0.1047,0.1596,0.122434,31.829,-475.013437,-475.004281,-475.003337,-475.048553,9
98106,OCC(=O)C(=O)C1CO1,2.1247,64.11,-0.2626,-0.1092,0.1534,0.109167,31.317,-494.886041,-494.876842,-494.875898,-494.921568,9
98107,C1CN1C(=O)C(=O)CO,3.3889,68.66,-0.2573,-0.0814,0.1759,0.122004,31.937,-475.021239,-475.012021,-475.011077,-475.056279,9
98108,CCC(=O)C(=O)CC#C,0.7674,75.96,-0.2436,-0.0879,0.1557,0.130782,35.593,-421.825621,-421.81522,-421.814275,-421.862789,9
98109,CCC(=O)C(=O)CC#N,4.333,70.9,-0.2641,-0.1053,0.1588,0.120493,33.53,-437.931753,-437.921729,-437.920785,-437.968679,9
98110,CNC(=N)C(=O)CC#C,0.0834,78.01,-0.2323,-0.0619,0.1703,0.132791,35.842,-417.991724,-417.981281,-417.980336,-418.028786,9
98111,CNC(=N)C(=O)CC#N,3.5232,73.07,-0.2453,-0.0801,0.1651,0.122467,33.826,-434.097317,-434.087253,-434.086309,-434.134043,9
98112,CNC(=O)C(=O)CC#C,1.8204,73.94,-0.2448,-0.067,0.1777,0.120966,34.426,-437.897979,-437.887888,-437.886944,-437.934295,9
98113,CNC(=O)C(=O)CC#N,4.957,68.88,-0.2645,-0.085,0.1794,0.110679,32.378,-454.004279,-453.994553,-453.993608,-454.040445,9
98114,COC(=O)C(=O)CC#C,1.77,69.32,-0.2558,-0.0772,0.1786,0.108129,33.401,-457.76366,-457.753709,-457.752765,-457.800118,9
98115,COC(=O)C(=O)CC#N,5.3499,64.23,-0.2786,-0.0952,0.1834,0.097856,31.343,-473.869462,-473.859884,-473.85894,-473.905677,9
98116,C#CCC(=O)C(=O)CO,1.4541,69.12,-0.2465,-0.091,0.1555,0.107197,34.323,-457.739353,-457.72924,-457.728296,-457.775877,9
98117,CCC(=O)C(=N)NC=N,2.0576,77.58,-0.2461,-0.0618,0.1843,0.147212,34.16,-435.305807,-435.296098,-435.295154,-435.341307,9
98118,CCC(=O)C(=N)NC=O,1.9226,72.52,-0.258,-0.0749,0.1831,0.134692,33.14,-455.20418,-455.194623,-455.193679,-455.239629,9
98119,CCC(=O)C(=O)NC=N,2.4809,74.28,-0.2412,-0.0759,0.1653,0.134128,33.685,-455.194133,-455.184264,-455.18332,-455.23014,9
98120,CCC(=O)C(=O)NC=O,3.3873,68.9,-0.2529,-0.0891,0.1638,0.121599,32.723,-475.092614,-475.082907,-475.081963,-475.128516,9
98121,CCC(=O)C(=O)OC=N,2.8437,69.98,-0.2627,-0.0876,0.1752,0.120835,32.976,-475.06435,-475.054453,-475.053509,-475.101055,9
98122,CNC(=N)C(=O)CC=O,2.2061,72.72,-0.2373,-0.0716,0.1657,0.132764,34.674,-455.170475,-455.160023,-455.159079,-455.208325,9
98123,CNC(=N)C(=O)NC=N,2.669,76.15,-0.2337,-0.0462,0.1875,0.13597,34.076,-451.354326,-451.344411,-451.343467,-451.390117,9
98124,CNC(=N)C(=O)NC=O,5.6119,70.69,-0.2564,-0.0627,0.1937,0.123954,32.595,-471.249464,-471.239999,-471.239055,-471.28456,9
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98228,CN(C(=O)CO)C(=N)N,1.6953,72.35,-0.2396,-0.0139,0.2257,0.147099,35.361,-472.439015,-472.42929,-472.428346,-472.474106,9
98229,CN(C(=N)CO)C(=O)N,3.1389,71.31,-0.2433,0.0053,0.2486,0.147517,35.272,-472.44475,-472.435037,-472.434093,-472.47973,9
98230,CN(C(=O)CN)C(=O)N,1.0206,70.3,-0.2507,-0.0101,0.2406,0.147375,35.676,-472.470042,-472.459905,-472.458961,-472.506013,9
98231,CN(C(=O)CO)C(=O)N,0.3563,67.09,-0.2742,-0.0207,0.2535,0.134829,34.465,-492.350815,-492.341155,-492.34021,-492.385868,9
98232,CNC(=[NH2+])C(C)C([O-])=O,0.1318,76.27,-0.1856,0.044,0.2297,0.155608,39.01,-456.400055,-456.388079,-456.387135,-456.440471,9
98233,CNC(=[NH2+])C(N)C([O-])=O,1.2412,71.64,-0.1752,0.0423,0.2175,0.144569,38.838,-472.441046,-472.429117,-472.428173,-472.480938,9
98234,CNC(=[NH2+])C(O)C([O-])=O,8.8752,68.68,-0.2284,-0.0283,0.2001,0.134439,33.553,-492.329522,-492.320277,-492.319333,-492.363725,9
98235,CNC(=O)C(C)C(C)=O,2.1794,77.66,-0.2401,-0.0302,0.2099,0.168242,37.422,-440.3477,-440.336767,-440.335823,-440.384883,9
98236,CNC(=O)C(C)C(N)=O,3.2646,74.1,-0.2384,0.0114,0.2498,0.158461,36.685,-456.421479,-456.410983,-456.410039,-456.458091,9
98237,CNC(=O)C(N)C(N)=O,5.524,70.11,-0.2349,0.0023,0.2372,0.147616,36.254,-472.46122,-472.450966,-472.450022,-472.497058,9
98238,CNC(=O)C([NH3+])C([O-])=O,2.4654,66.28,-0.2618,-0.0022,0.2596,0.136283,33.198,-492.354868,-492.345443,-492.344499,-492.389965,9
98239,CNC(=O)C(O)C(C)=O,0.9822,71.12,-0.2498,-0.0335,0.2164,0.145214,35.349,-476.28086,-476.270735,-476.269791,-476.316733,9
98240,CNC(=O)C(O)C(N)=O,6.0327,66.74,-0.2495,-0.0021,0.2474,0.134577,35.343,-492.339736,-492.329653,-492.328709,-492.375722,9
98241,CC(=N)N(C)C(=O)NC,2.3612,80.43,-0.2356,0.0158,0.2514,0.170097,37.184,-436.510796,-436.500148,-436.499204,-436.54745,9
98242,CC(=O)N(C)C(=O)NC,2.0866,75.12,-0.248,-0.0064,0.2415,0.157618,35.994,-456.422418,-456.411939,-456.410994,-456.459307,9
98243,CNC(=O)N(C)C(=O)N,3.0777,71.52,-0.2429,0.0216,0.2645,0.147242,35.569,-472.487851,-472.477666,-472.476721,-472.524166,9
98244,CC(=O)N(C)C(=N)OC,4.1931,75.11,-0.2434,-0.0018,0.2416,0.157723,35.724,-456.381562,-456.371284,-456.37034,-456.418256,9
98245,CN(C(=O)N)C(=N)OC,2.3812,71.84,-0.2479,0.0195,0.2674,0.147317,35.336,-472.448465,-472.438566,-472.437622,-472.483882,9
98246,COC(=O)C(C)C(C)=O,1.6206,73.32,-0.2504,-0.0284,0.222,0.155477,36.468,-460.221245,-460.210538,-460.209594,-460.258355,9
98247,COC(=O)C(C)C(N)=O,4.4934,69.6,-0.2523,-0.004,0.2483,0.145366,35.991,-476.294746,-476.284332,-476.283388,-476.331145,9
98248,COC(=O)C(N)C(N)=O,4.9594,66.07,-0.2383,-0.0093,0.229,0.134901,35.22,-492.340142,-492.330019,-492.329075,-492.375901,9
98249,COC(=O)C(O)C(C)=O,4.2819,66.43,-0.2661,-0.0424,0.2237,0.131969,34.901,-496.14562,-496.135332,-496.134388,-496.182003,9
98250,COC(=O)C(O)C(N)=O,5.401,62.56,-0.268,-0.0104,0.2576,0.122217,34.068,-512.219562,-512.209807,-512.208863,-512.254906,9
98251,CC(=N)N(C)C(=O)OC,1.2395,76.43,-0.2454,0.0079,0.2533,0.15803,35.615,-456.391093,-456.380767,-456.379823,-456.427928,9
98252,CC(=O)N(C)C(=O)OC,4.8543,71.15,-0.2446,-0.0048,0.2398,0.144854,35.156,-476.281084,-476.270666,-476.269722,-476.317853,9
98253,CN(C(=N)N)C(=O)OC,1.578,72.66,-0.2276,0.0188,0.2463,0.147239,35.165,-472.454087,-472.444129,-472.443185,-472.489529,9
98254,CN(C(=O)N)C(=O)OC,2.8907,67.44,-0.2637,0.0127,0.2764,0.134954,34.344,-492.366474,-492.356544,-492.3556,-492.401944,9
98255,NC(=O)C(O)C(=O)CO,1.7925,62.67,-0.2516,-0.0466,0.205,0.122463,34.228,-512.198346,-512.1887,-512.187756,-512.234023,9
98256,CC(C)C(C)C(=O)CO,2.9531,82.37,-0.2607,-0.0233,0.2374,0.202273,40.444,-425.454406,-425.443185,-425.44224,-425.491364,9
98257,CC(C)C(O)C(=O)CO,1.7709,75.42,-0.2737,-0.0396,0.2342,0.178894,38.888,-461.383027,-461.372201,-461.371256,-461.419319,9
98258,CC(C)N(C)C(=O)CO,4.4919,80.12,-0.2455,0.0243,0.2698,0.191917,39.166,-441.517243,-441.506288,-441.505344,-441.553728,9
98259,CC(N(C)C)C(=O)CO,3.1871,79.89,-0.2231,-0.0265,0.1966,0.190802,39.177,-441.479377,-441.468464,-441.46752,-441.51579,9
98260,CC(O)C(C)C(=O)CO,4.2397,75.51,-0.2591,-0.0209,0.2382,0.17875,39.31,-461.381172,-461.370204,-461.36926,-461.417557,9
98261,CC(O)C(O)C(=O)CO,2.6172,69.11,-0.268,-0.0382,0.2298,0.15538,37.665,-497.309587,-497.299069,-497.298125,-497.345786,9
98262,CCC(=O)C(C)C(C)C,2.3038,89.3,-0.2367,-0.0064,0.2304,0.225392,42.289,-389.530322,-389.518538,-389.517593,-389.567945,9
98263,CCC(=O)C(C)C(C)O,3.3648,82.51,-0.2478,-0.0217,0.2261,0.202656,40.225,-425.461797,-425.450631,-425.449687,-425.498479,9
98264,CCC(=O)C(O)C(C)C,2.7486,82.39,-0.2619,-0.0237,0.2382,0.202273,40.421,-425.461494,-425.450259,-425.449314,-425.498314,9
98265,CCC(=O)C(O)C(C)O,2.2575,75.37,-0.2636,-0.0258,0.2378,0.179408,38.541,-461.390799,-461.38015,-461.379206,-461.426829,9
98266,CCC(=O)N(C)C(C)C,3.3092,87.35,-0.2307,0.0384,0.2691,0.214709,41.196,-405.591874,-405.580233,-405.579289,-405.629392,9
98267,CNC(=O)C(C)C(C)C,3.1875,87.08,-0.2392,0.0389,0.2781,0.214995,41.58,-405.597797,-405.586046,-405.585102,-405.635551,9
98268,CNC(=O)C(C)C(C)O,3.4764,79.7,-0.2318,0.042,0.2738,0.192188,39.794,-441.526311,-441.515104,-441.514159,-441.56301,9
98269,CNC(=O)C(O)C(C)C,3.9897,79.69,-0.2536,0.0222,0.2758,0.192003,39.631,-441.528774,-441.517622,-441.516678,-441.565586,9
98270,CNC(=O)C(O)C(C)O,1.7331,72.63,-0.2448,0.0184,0.2632,0.169256,37.787,-477.454389,-477.44371,-477.442766,-477.491126,9
98271,CC(C)N(C)C(=O)NC,3.5098,84.45,-0.2239,0.0666,0.2905,0.203794,40.715,-421.648575,-421.636937,-421.635993,-421.686064,9
98272,COC(=O)C(C)C(C)C,1.5033,82.74,-0.264,0.0181,0.2821,0.20278,40.096,-425.4749,-425.46352,-425.462576,-425.512258,9
98273,COC(=O)C(C)C(C)O,2.5707,75.66,-0.266,0.0133,0.2792,0.17922,38.924,-461.401809,-461.390676,-461.389732,-461.4391,9
98274,COC(=O)C(C)N(C)C,1.4214,79.84,-0.2086,0.0143,0.2229,0.191292,39.111,-441.501682,-441.490499,-441.489555,-441.538429,9
98275,COC(=O)C(N)C(C)O,2.637,72.16,-0.247,0.0084,0.2554,0.169195,37.628,-477.450454,-477.439861,-477.438917,-477.486418,9
98276,COC(=O)C(O)C(C)C,2.4888,75.94,-0.2644,0.0027,0.267,0.179438,38.597,-461.402326,-461.391359,-461.390415,-461.439074,9
98277,COC(=O)C(O)C(C)O,2.2383,68.61,-0.2628,0.0008,0.2636,0.156583,36.661,-497.333082,-497.322733,-497.321789,-497.368769,9
98278,CC(C)N(C)C(=O)OC,2.1721,80.49,-0.2325,0.0637,0.2962,0.191684,39.224,-441.530925,-441.519561,-441.518617,-441.56826,9
98279,CC(C1CC1)C(=O)CO,2.9927,79.38,-0.2581,-0.0229,0.2353,0.18028,36.686,-424.231701,-424.22157,-424.220626,-424.26776,9
98280,CC(C1CN1)C(=O)CO,2.5095,76.09,-0.2502,-0.0305,0.2197,0.169126,35.698,-440.270638,-440.260666,-440.259722,-440.306519,9
98281,CC(C1CO1)C(=O)CO,1.4219,72.24,-0.2648,-0.0335,0.2313,0.156342,34.92,-460.15314,-460.143236,-460.142292,-460.189466,9
98282,CC(N1CC1)C(=O)CO,3.6259,76.15,-0.2523,-0.0251,0.2272,0.16844,35.697,-440.265643,-440.255762,-440.254818,-440.301114,9
98283,CCC(=O)C(C)C1CC1,2.3964,86.29,-0.235,-0.0059,0.2292,0.203285,38.585,-388.307739,-388.297015,-388.296071,-388.34458,9
98284,CCC(=O)C(C)C1CN1,3.0598,82.86,-0.2358,-0.0137,0.2221,0.192164,37.572,-404.347154,-404.336581,-404.335637,-404.383962,9
98285,CCC(=O)C(C)C1CO1,2.4102,79.01,-0.2433,-0.0161,0.2272,0.179481,36.76,-424.229703,-424.219241,-424.218297,-424.266658,9
98286,CCC(=O)C(C)N1CC1,2.4277,83.14,-0.2359,-0.0082,0.2276,0.191402,37.58,-404.341973,-404.331473,-404.330529,-404.378415,9
98287,CCC(=O)C(O)C1CC1,2.9236,79.35,-0.257,-0.0236,0.2334,0.180123,36.753,-424.236073,-424.225897,-424.224953,-424.272306,9
98288,CCC(=O)C(O)C1CN1,2.4928,75.71,-0.2446,-0.0304,0.2142,0.169566,35.246,-440.278443,-440.268645,-440.267701,-440.314126,9
98289,CCC(=O)C(O)C1CO1,1.2761,71.31,-0.2628,-0.0301,0.2327,0.156386,34.924,-460.156633,-460.146802,-460.145858,-460.192291,9
98290,CCC(=O)N(C)C1CC1,3.3692,85.25,-0.2213,0.0351,0.2564,0.19288,37.346,-404.362296,-404.351938,-404.350994,-404.398374,9
98291,CN(C1CC1)C(=O)CO,4.4636,77.93,-0.2361,0.0212,0.2574,0.170016,35.328,-440.287515,-440.277813,-440.276869,-440.322694,9
98292,CNC(=O)C(C)C1CC1,3.2281,83.85,-0.2379,0.0383,0.2762,0.192995,37.831,-404.374696,-404.364064,-404.363119,-404.411481,9
98293,CNC(=O)C(C)C1CN1,4.2777,80.34,-0.2358,0.0307,0.2665,0.181834,36.851,-420.413981,-420.403499,-420.402555,-420.450671,9
98294,CNC(=O)C(C)C1CO1,3.6564,76.67,-0.2455,0.0283,0.2738,0.169098,36.062,-440.297111,-440.286699,-440.285755,-440.334036,9
98295,CNC(=O)C(C)N1CC1,3.2601,80.88,-0.2349,0.0397,0.2746,0.181566,36.462,-420.413075,-420.402831,-420.401887,-420.44893,9
98296,CNC(=O)C(O)C1CC1,4.1345,76.7,-0.2507,0.0228,0.2735,0.169999,35.819,-440.303907,-440.293903,-440.292959,-440.339815,9
98297,CNC(=O)C(O)C1CN1,3.8182,73.13,-0.2422,0.0161,0.2583,0.159243,34.466,-456.345558,-456.335833,-456.334889,-456.381251,9
98298,CNC(=O)C(O)C1CO1,2.7801,68.69,-0.2579,0.0175,0.2753,0.146532,33.68,-476.227641,-476.218153,-476.217209,-476.262608,9
98299,CNC(=O)N(C)C1CC1,3.6247,82.09,-0.2137,0.0651,0.2788,0.181724,36.971,-420.418667,-420.408234,-420.40729,-420.454801,9
98300,COC(=O)C(C)C1CC1,1.6242,79.51,-0.2599,0.0185,0.2784,0.180704,36.388,-424.252281,-424.241974,-424.24103,-424.288619,9
98301,COC(=O)C(C)C1CN1,2.5122,76.01,-0.2455,0.0102,0.2557,0.169574,35.385,-440.291446,-440.281277,-440.280332,-440.327872,9
98302,COC(=O)C(C)C1CO1,2.2487,72.48,-0.2647,0.0086,0.2733,0.15685,34.579,-460.173766,-460.163685,-460.16274,-460.210769,9
98303,COC(=O)C(C)N1CC1,2.4926,76.54,-0.2382,0.0103,0.2485,0.168707,35.443,-440.284061,-440.273952,-440.273008,-440.320273,9
98304,COC(=O)C(N)C1CN1,2.9777,72.42,-0.2365,0.0052,0.2417,0.159271,34.563,-456.337709,-456.327852,-456.326907,-456.373425,9
98305,COC(=O)C(N)C1CO1,2.4383,68.82,-0.2469,0.0085,0.2554,0.146349,33.903,-476.21905,-476.209285,-476.208341,-476.254692,9
98306,COC(=O)C(O)C1CC1,2.7688,72.56,-0.2632,0.0027,0.2659,0.157324,34.837,-460.177958,-460.168079,-460.167135,-460.213831,9
98307,COC(=O)C(O)C1CN1,2.6149,68.88,-0.2438,-0.0034,0.2404,0.146798,33.343,-476.220681,-476.211216,-476.210272,-476.255814,9
98308,COC(=O)C(O)C1CO1,2.8121,65.42,-0.2626,0.0001,0.2627,0.133593,32.883,-496.100159,-496.090662,-496.089718,-496.135465,9
98309,CN(C1CC1)C(=O)OC,2.2503,78.09,-0.2223,0.0616,0.2839,0.169743,35.42,-440.301239,-440.291123,-440.290179,-440.337253,9
98310,OCC(=O)C(O)C1CC1,1.9806,72.38,-0.272,-0.0394,0.2326,0.156852,35.174,-460.157643,-460.147917,-460.146973,-460.193152,9
98311,OCC(=O)C(O)C1CN1,1.731,68.73,-0.2535,-0.046,0.2075,0.146153,33.768,-476.198946,-476.189552,-476.188608,-476.23406,9
98312,OCC(=O)C(O)C1CO1,2.5272,65.23,-0.2724,-0.0427,0.2298,0.133012,33.236,-496.078239,-496.068825,-496.067881,-496.113635,9
98313,CCC(=O)N(C)C=NC,2.1137,87.12,-0.2371,-0.0078,0.2293,0.180282,37.784,-420.44834,-420.437421,-420.436476,-420.484999,9
98314,CN=CN(C)C(=O)CO,2.6234,79.96,-0.2511,-0.0215,0.2295,0.157067,35.992,-456.371876,-456.361435,-456.360491,-456.408171,9
98315,CNC(=O)N(C)C=NC,3.0991,84.73,-0.2292,0.0163,0.2455,0.169345,37.395,-436.507637,-436.496601,-436.495657,-436.545012,9
98316,CN=CN(C)C(=N)OC,0.3423,84.8,-0.2249,0.0074,0.2322,0.169189,36.903,-436.472751,-436.461984,-436.46104,-436.509339,9
98317,CN=CN(C)C(=O)OC,1.5769,80.3,-0.2374,0.0057,0.2431,0.157276,35.818,-456.387477,-456.376835,-456.375891,-456.423833,9
98318,CC(CC#C)C(=O)CO,2.3849,78.42,-0.2622,-0.0314,0.2308,0.155345,37.22,-423.011473,-423.000986,-423.000042,-423.047881,9
98319,CC(CC#N)C(=O)CO,1.6268,73.25,-0.281,-0.0452,0.2358,0.145007,35.207,-439.119143,-439.108986,-439.108042,-439.155391,9
98320,CCC(=O)C(C)CC#C,2.3239,85.45,-0.2426,-0.0143,0.2283,0.178385,39.108,-387.088359,-387.077282,-387.076338,-387.125548,9
98321,CCC(=O)C(C)CC#N,3.8859,80.26,-0.2595,-0.0282,0.2312,0.168154,36.991,-403.197061,-403.186355,-403.185411,-403.234082,9
98322,CCC(=O)C(O)CC#C,2.4453,77.7,-0.2627,-0.0277,0.235,0.155332,37.19,-423.0163,-423.005874,-423.00493,-423.052741,9
98323,CCC(=O)C(O)CC#N,5.3569,73.73,-0.2853,-0.0475,0.2378,0.144886,35.213,-439.121033,-439.110884,-439.10994,-439.157429,9
98324,CCC(=O)N(C)CC#C,3.2342,83.41,-0.2421,0.0266,0.2688,0.16785,37.824,-403.144728,-403.133893,-403.132949,-403.181662,9
98325,CCC(=O)N(C)CC#N,4.4474,78.27,-0.2618,0.0092,0.271,0.157509,35.765,-419.25168,-419.241195,-419.240251,-419.288599,9
98326,CN(CC#C)C(=O)CO,4.1039,76.02,-0.255,0.0134,0.2684,0.144841,35.903,-439.069245,-439.058991,-439.058046,-439.105436,9
98327,CN(CC#N)C(=O)CO,3.7449,70.98,-0.2699,-0.004,0.2659,0.134378,33.97,-455.174809,-455.164849,-455.163905,-455.211028,9
98328,CNC(=O)C(C)CC#C,3.3818,83.21,-0.2444,0.0278,0.2722,0.168014,38.382,-403.155523,-403.144492,-403.143548,-403.193076,9
98329,CNC(=O)C(C)CC#N,5.0451,77.89,-0.2607,0.0135,0.2742,0.157857,36.233,-419.264416,-419.253782,-419.252838,-419.301611,9
98330,CNC(=O)C(N)CC#N,4.1262,74.7,-0.2529,0.0132,0.2661,0.147624,35.2,-435.313205,-435.303062,-435.302118,-435.349245,9
98331,CNC(=O)C(O)CC#C,3.7426,74.8,-0.2567,0.0166,0.2733,0.145288,36.105,-439.086719,-439.076511,-439.075567,-439.122793,9
98332,CNC(=O)C(O)CC#N,6.3207,71.02,-0.2756,-0.0037,0.272,0.134614,34.421,-455.189107,-455.179026,-455.178082,-455.225519,9
98333,CNC(=O)N(C)CC#C,3.6791,80.3,-0.2344,0.0413,0.2757,0.15681,37.417,-419.20095,-419.190048,-419.189104,-419.237939,9
98334,CNC(=O)N(C)CC#N,4.6205,74.62,-0.2534,0.0201,0.2735,0.146552,35.335,-435.308523,-435.298017,-435.297073,-435.345274,9
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98380,CNC(=N)N(C=O)C=O,4.5123,69.92,-0.2582,-0.0474,0.2109,0.122733,33.017,-471.240953,-471.231292,-471.230348,-471.27617,9
98381,CNC(=O)N(C=N)C=N,1.64,75.85,-0.2526,-0.0225,0.2301,0.136524,32.882,-451.374362,-451.364814,-451.36387,-451.410538,9
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98383,CNC(=O)N(C=O)C=O,5.7844,65.66,-0.2619,-0.048,0.2139,0.110446,32.128,-491.147821,-491.138144,-491.137199,-491.18349,9
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98388,COC(=O)N(C=N)C=O,4.058,66.75,-0.2538,-0.0291,0.2247,0.110635,31.58,-491.129252,-491.119605,-491.11866,-491.16544,9
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98421,CNC(=O)C1(O)CC1O,4.2565,70.97,-0.2305,0.02,0.2505,0.146081,35.119,-476.237196,-476.227711,-476.226767,-476.271529,9
98422,COC(=O)C1(C)CC1C,1.513,80.67,-0.2624,0.0152,0.2776,0.180392,37.176,-424.260211,-424.24997,-424.249026,-424.295326,9
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98490,CCC(=O)C1(CO1)C#N,4.9966,70.34,-0.2747,-0.05,0.2247,0.121185,32.62,-437.88759,-437.878221,-437.877277,-437.922647,9
98491,CNC(=N)C1(CO1)C#N,4.3121,71.83,-0.2433,-0.0211,0.2222,0.123426,32.644,-434.054086,-434.044867,-434.043923,-434.088483,9
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98497,CNC(=O)C1(CO1)C#N,5.7721,67.72,-0.2716,-0.0193,0.2523,0.111237,31.591,-453.957007,-453.947862,-453.946918,-453.991609,9
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98510,CCC(=O)C1(CC1)C=O,1.9219,77.77,-0.2504,-0.0279,0.2225,0.156346,34.744,-423.05303,-423.043346,-423.042402,-423.088707,9
98511,CCC(=O)C1(CN1)C=O,1.7243,74.1,-0.26,-0.0393,0.2207,0.145212,33.748,-439.093039,-439.083514,-439.08257,-439.128069,9
98512,CCC(=O)C1(CO1)C=O,1.1672,70.28,-0.2569,-0.0535,0.2034,0.13183,33.3,-458.963944,-458.954367,-458.953422,-459.00026,9
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98522,CCC(=O)C12CC(C1)C2,2.6151,83.76,-0.2358,-0.0139,0.2219,0.18206,33.487,-387.065551,-387.056515,-387.055571,-387.101177,9
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98705,CNC(=O)C1CC1C#N,6.5219,75.65,-0.2608,0.0045,0.2653,0.135712,32.878,-418.042528,-418.03311,-418.032165,-418.077896,9
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98710,CNC(=O)N1CC1C#C,3.6408,76.99,-0.2431,0.0282,0.2713,0.134026,34.097,-417.975035,-417.965364,-417.96442,-418.010315,9
98711,CNC(=O)N1CC1C#N,6.1571,71.93,-0.2623,0.0101,0.2724,0.123723,32.036,-434.079971,-434.070657,-434.069713,-434.11508,9
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98720,COC(=O)N1CC1C#C,2.3736,72.66,-0.2547,0.0171,0.2718,0.12187,32.549,-437.852193,-437.842889,-437.841945,-437.886998,9
98721,COC(=O)N1CC1C#N,4.3662,67.6,-0.2819,-0.0022,0.2797,0.11156,30.496,-453.956032,-453.947094,-453.946149,-453.990618,9
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98724,OCC(=O)C1CC1C#C,3.2197,76.51,-0.2556,-0.0316,0.224,0.133224,33.831,-421.793574,-421.784306,-421.783362,-421.828224,9
98725,OCC(=O)C1CC1C#N,5.6939,71.18,-0.2785,-0.0478,0.2307,0.122925,31.774,-437.898999,-437.890079,-437.889135,-437.933472,9
98726,OCC(=O)C1NC1C#C,3.9121,72.32,-0.2602,-0.0367,0.2235,0.121757,33.05,-437.828719,-437.819617,-437.818672,-437.863138,9
98727,OCC(=O)C1NC1C#N,5.6985,67.11,-0.2719,-0.0533,0.2186,0.111233,31.139,-453.931666,-453.922836,-453.921892,-453.966071,9
98728,OCC(=O)C1OC1C#C,2.9238,69.16,-0.2723,-0.0491,0.2232,0.108692,32.265,-457.704815,-457.695724,-457.69478,-457.739505,9
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98730,OCC(=O)N1CC1C#C,3.7952,72.9,-0.2609,-0.0083,0.2526,0.121622,32.877,-437.837973,-437.828789,-437.827845,-437.872569,9
98731,OCC(=O)N1CC1C#N,5.1218,67.87,-0.2772,-0.026,0.2512,0.111107,30.963,-453.940883,-453.931982,-453.931038,-453.975437,9
98732,CCC(=O)C1CC1C=O,4.1374,78.41,-0.2413,-0.0365,0.2048,0.156587,34.525,-423.051174,-423.041384,-423.040439,-423.087074,9
98733,CCC(=O)C1CN1C=O,5.2369,75.45,-0.2504,-0.0386,0.2117,0.145164,33.285,-439.09943,-439.089877,-439.088933,-439.134948,9
98734,CCC(=O)C1NC1C=O,5.0363,75.06,-0.2442,-0.0432,0.201,0.144882,33.738,-439.084432,-439.074708,-439.073764,-439.121106,9
98735,CCC(=O)C1OC1C=O,3.9386,70.84,-0.2574,-0.0578,0.1996,0.131958,33.06,-458.963485,-458.95386,-458.952916,-458.99948,9
98736,CCC(=O)N1CC1C=O,4.5211,75.96,-0.2566,-0.0365,0.2201,0.144565,33.685,-439.097655,-439.087864,-439.086919,-439.133748,9
98737,CNC(=O)C1CC1C=O,5.0702,76.22,-0.2371,-0.0185,0.2187,0.146346,33.782,-439.117648,-439.107966,-439.107021,-439.153332,9
98738,CNC(=O)C1CN1C=O,6.5054,73.29,-0.2471,-0.0032,0.2439,0.134918,32.547,-455.166111,-455.156658,-455.155714,-455.201453,9
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98740,CNC(=O)C1OC1C=O,5.3423,69.13,-0.2504,-0.0395,0.2109,0.121706,32.293,-475.030684,-475.021129,-475.020185,-475.067,9
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98745,COC(=O)C1NC1C=O,2.1505,67.61,-0.2559,-0.0395,0.2163,0.12229,31.591,-475.026894,-475.017587,-475.016643,-475.062589,9
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98747,COC(=O)N1CC1C=O,2.6544,67.39,-0.2599,-0.0478,0.212,0.122136,31.208,-475.032902,-475.023748,-475.022804,-475.06761,9
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98754,CCC(=O)C1CC2CC12,2.6172,82.3,-0.2298,-0.007,0.2228,0.181734,34.099,-387.085238,-387.076021,-387.075077,-387.120298,9
98755,CCC(=O)C1CC2CN12,1.2073,78.76,-0.2384,-0.0199,0.2184,0.170178,33.216,-403.12184,-403.112799,-403.111854,-403.156509,9
98756,CCC(=O)C1CC2NC12,3.1023,78.92,-0.2267,-0.0026,0.2241,0.169964,33.447,-403.120524,-403.111372,-403.110427,-403.155995,9
98757,CCC(=O)C1CC2OC12,3.1432,74.62,-0.237,-0.0166,0.2204,0.157894,32.423,-423.000721,-422.991892,-422.990947,-423.035137,9
98758,CCC(=O)C1CN2CC12,2.5833,78.52,-0.2311,-0.0165,0.2145,0.170183,33.132,-403.121569,-403.112499,-403.111555,-403.156582,9
98759,CCC(=O)C1OC2CC12,3.5542,75.33,-0.2384,-0.017,0.2213,0.157297,32.667,-422.996861,-422.987911,-422.986967,-423.031512,9
98760,CCC(=O)N1CC2CC12,3.6291,81.08,-0.2274,0.0321,0.2595,0.170454,33.199,-403.144203,-403.135118,-403.134174,-403.179036,9
98761,CNC(=O)C1CC2CC12,3.3645,79.67,-0.2347,0.0346,0.2693,0.171134,33.481,-403.149236,-403.140004,-403.13906,-403.184826,9
98762,CNC(=O)C1CC2CN12,2.2334,75.82,-0.2371,0.0271,0.2641,0.159865,32.384,-419.190207,-419.181281,-419.180337,-419.224689,9
98763,CNC(=O)C1CC2NC12,4.4628,76.69,-0.2262,0.0364,0.2626,0.160579,32.055,-419.193171,-419.184448,-419.183504,-419.227307,9
98764,CNC(=O)C1CC2OC12,3.0782,72.69,-0.2361,0.0279,0.2641,0.147682,31.443,-439.076049,-439.067387,-439.066443,-439.110147,9
98765,CNC(=O)C1OC2CC12,4.9692,72.64,-0.2383,0.018,0.2563,0.147008,31.972,-439.061277,-439.052406,-439.051462,-439.095918,9
98766,CNC(=O)N1CC2CC12,3.5253,77.53,-0.2269,0.0576,0.2844,0.159731,32.557,-419.201484,-419.192512,-419.191568,-419.235861,9
98767,COC(=O)C1CC2CC12,1.6889,75.79,-0.2495,0.0147,0.2642,0.159179,31.876,-423.02888,-423.020116,-423.019172,-423.063415,9
98768,COC(=O)C1CC2CN12,0.8582,72.61,-0.2388,-0.0035,0.2353,0.147607,31.013,-439.063799,-439.055213,-439.054268,-439.097973,9
98769,COC(=O)C1CC2NC12,2.1063,72.22,-0.2334,0.0215,0.2549,0.147475,31.196,-439.065131,-439.056456,-439.055512,-439.099682,9
98770,COC(=O)C1CC2OC12,2.7147,68.37,-0.261,0.0139,0.2748,0.134615,30.448,-458.948522,-458.939914,-458.93897,-458.983323,9
98771,COC(=O)C1CN2CC12,2.3564,72.0,-0.2392,0.0041,0.2433,0.14771,30.886,-439.065011,-439.056415,-439.055471,-439.099449,9
98772,COC(=O)C1NC2CC12,2.2581,72.1,-0.2194,0.0091,0.2285,0.147399,31.417,-439.057936,-439.049213,-439.048269,-439.092548,9
98773,COC(=O)C1OC2CC12,2.8338,68.78,-0.2442,0.0016,0.2459,0.134755,30.468,-458.940164,-458.931654,-458.93071,-458.974309,9
98774,COC(=O)N1CC2CC12,2.4606,73.79,-0.234,0.0499,0.2839,0.147597,31.078,-439.081457,-439.072782,-439.071838,-439.115628,9
98775,OCC(=O)C1CC2CC12,3.2284,75.5,-0.2501,-0.0248,0.2254,0.158777,32.182,-423.008777,-423.000191,-422.999247,-423.042843,9
98776,OCC(=O)C1CC2CN12,2.7281,72.05,-0.2506,-0.0376,0.213,0.147013,31.434,-439.04429,-439.035773,-439.034829,-439.078425,9
98777,OCC(=O)C1CC2NC12,4.7369,72.37,-0.2425,-0.0209,0.2215,0.14731,31.484,-439.045288,-439.036867,-439.035923,-439.079197,9
98778,OCC(=O)C1CC2OC12,4.2517,68.59,-0.2595,-0.0292,0.2302,0.134562,30.713,-458.928571,-458.920245,-458.919301,-458.96241,9
98779,OCC(=O)C1CN2CC12,1.6957,71.76,-0.2442,-0.0349,0.2094,0.147168,31.259,-439.044475,-439.036014,-439.03507,-439.078521,9
98780,OCC(=O)C1OC2CC12,3.5324,68.65,-0.2533,-0.0356,0.2177,0.13422,30.798,-458.919432,-458.911075,-458.910131,-458.953215,9
98781,OCC(=O)N1CC2CC12,4.8807,74.04,-0.2418,0.0193,0.2611,0.147448,31.278,-439.068367,-439.059877,-439.058933,-439.102306,9
98782,CCC(=O)C1CC=CC1,2.417,83.98,-0.2374,-0.0067,0.2306,0.182044,34.252,-387.129852,-387.120383,-387.119439,-387.165644,9
98783,CCC(=O)C1CN=CO1,3.1664,72.43,-0.2448,-0.0223,0.2225,0.147003,31.47,-439.117138,-439.108125,-439.10718,-439.152387,9
98784,CCC(=O)N1CC=CC1,3.6206,81.75,-0.2295,0.0106,0.2401,0.170977,33.274,-403.195716,-403.186504,-403.185559,-403.23046,9
98785,CNC(=O)C1CC=CC1,3.2976,82.06,-0.2347,0.0272,0.2618,0.171789,33.506,-403.196806,-403.187452,-403.186508,-403.232823,9
98786,CNC(=O)C1CN=CO1,3.2153,69.5,-0.2467,0.0121,0.2588,0.137085,30.515,-455.189646,-455.180907,-455.179963,-455.224375,9
98787,CNC(=O)N1CC=CC1,3.7067,78.96,-0.224,0.0133,0.2373,0.160092,32.788,-419.25161,-419.242354,-419.24141,-419.286551,9
98788,COC(=O)C1CC=CC1,1.5985,77.35,-0.2405,0.017,0.2575,0.159434,32.082,-423.073967,-423.064931,-423.063987,-423.109489,9
98789,COC(=O)C1CN=CO1,2.6914,65.63,-0.2558,0.0011,0.2569,0.124341,29.324,-475.060486,-475.051841,-475.050896,-475.095607,9
98790,COC(=O)N1CC=CC1,2.5098,74.98,-0.2304,0.0127,0.2431,0.148,31.285,-439.133484,-439.124559,-439.123615,-439.168097,9
98791,OCC(=O)C1CC=CC1,2.9384,77.12,-0.2483,-0.0244,0.2239,0.159006,32.39,-423.053521,-423.044633,-423.043689,-423.088666,9
98792,OCC(=O)C1CN=CO1,2.4689,65.84,-0.261,-0.0407,0.2203,0.123845,29.666,-475.039061,-475.030602,-475.029658,-475.073591,9
98793,C1C=CCN1C(=O)CO,4.7803,74.56,-0.2447,0.0011,0.2458,0.148096,31.279,-439.120403,-439.111846,-439.110901,-439.154196,9
98794,CCC(=N)N1CCC1=O,3.1545,80.07,-0.2549,-0.0159,0.2389,0.159127,33.283,-419.247371,-419.238092,-419.237148,-419.282196,9
98795,CCC(=O)C1CCC1=O,2.164,77.8,-0.2445,-0.0384,0.206,0.156603,33.984,-423.063559,-423.053967,-423.053023,-423.099315,9
98796,CCC(=O)C1CNC1=O,2.5283,73.83,-0.2488,-0.0207,0.2282,0.146307,33.127,-439.132401,-439.122976,-439.122031,-439.167675,9
98797,CCC(=O)C1COC1=N,1.9212,73.84,-0.2564,-0.0255,0.2309,0.146268,32.61,-439.106796,-439.097584,-439.09664,-439.141896,9
98798,CCC(=O)C1COC1=O,3.1643,69.24,-0.2643,-0.0356,0.2288,0.134285,31.56,-459.011091,-459.002043,-459.001098,-459.046112,9
98799,CCC(=O)C1OCC1=O,1.818,70.68,-0.251,-0.0515,0.1995,0.132507,32.316,-458.973982,-458.96464,-458.963696,-459.009477,9
98800,CCC(=O)N1CCC1=N,3.3268,80.33,-0.2485,-0.0131,0.2353,0.158801,33.524,-419.247173,-419.237733,-419.236788,-419.282411,9
98801,CCC(=O)N1CCC1=O,1.8908,75.22,-0.2578,-0.0283,0.2294,0.146504,32.596,-439.150618,-439.141271,-439.140326,-439.186113,9
98802,CNC(=N)N1CCC1=O,2.5965,76.94,-0.2212,-0.0053,0.2159,0.147922,33.125,-435.303879,-435.294393,-435.293449,-435.339267,9
98803,CNC(=O)C1CCC1=O,1.5761,74.66,-0.2429,-0.0352,0.2077,0.146484,33.007,-439.130934,-439.121518,-439.120574,-439.166407,9
98804,CNC(=O)C1CNC1=O,1.5356,70.66,-0.2464,0.0138,0.2602,0.136311,32.039,-455.200574,-455.191378,-455.190434,-455.235516,9
98805,CNC(=O)C1COC1=N,1.2667,71.03,-0.2528,0.0077,0.2606,0.136298,31.554,-455.176264,-455.167276,-455.166331,-455.210969,9
98806,CNC(=O)C1COC1=O,1.5642,66.24,-0.2612,-0.0078,0.2533,0.124216,30.597,-475.07924,-475.070359,-475.069415,-475.11402,9
98807,CNC(=O)C1NCC1=O,2.4177,71.37,-0.237,-0.0408,0.1962,0.135197,32.273,-455.162684,-455.153473,-455.152529,-455.197616,9
98808,CNC(=O)C1OCC1=O,2.618,67.83,-0.2502,-0.0489,0.2014,0.122314,31.46,-475.039495,-475.030307,-475.029362,-475.074713,9
98809,CNC(=O)N1CCC1=N,3.2407,77.54,-0.2395,0.0036,0.2431,0.148527,32.546,-435.311697,-435.30244,-435.301496,-435.346588,9
98810,CNC(=O)N1CCC1=O,1.4084,72.52,-0.2527,-0.011,0.2417,0.136327,31.599,-455.214402,-455.205278,-455.204334,-455.249206,9
98811,COC(=N)N1CCC1=N,1.9135,77.81,-0.2343,0.0056,0.24,0.147974,32.448,-435.272093,-435.262958,-435.262014,-435.306724,9
98812,COC(=N)N1CCC1=O,2.9442,73.44,-0.2523,-0.0071,0.2451,0.135706,31.506,-455.173196,-455.164216,-455.163272,-455.207747,9
98813,COC(=O)C1CCC1=O,1.964,70.86,-0.2515,-0.0321,0.2195,0.133876,31.862,-459.003765,-458.994527,-458.993582,-459.039362,9
98814,COC(=O)C1CNC1=O,2.58,67.25,-0.2595,-0.0025,0.257,0.123602,30.987,-475.072776,-475.063719,-475.062775,-475.107881,9
98815,COC(=O)C1COC1=N,2.0906,67.14,-0.2705,-0.0066,0.2639,0.123589,30.44,-475.046851,-475.038018,-475.037074,-475.081731,9
98816,COC(=O)C1NCC1=O,2.4768,67.51,-0.2501,-0.0365,0.2136,0.122365,31.216,-475.035756,-475.026627,-475.025682,-475.071162,9
98817,COC(=O)C1OCC1=O,1.1149,63.73,-0.2697,-0.0473,0.2223,0.109856,30.171,-494.914645,-494.905693,-494.904749,-494.949842,9
98818,COC(=O)N1CCC1=N,0.6499,73.07,-0.2516,-0.0044,0.2472,0.135929,31.413,-455.18204,-455.172971,-455.172027,-455.216756,9
98819,COC(=O)N1CCC1=O,1.4694,68.76,-0.2646,-0.0168,0.2478,0.12362,30.503,-475.082814,-475.073881,-475.072937,-475.117462,9
98820,C1CN(C1=O)C(=O)CN,3.0723,71.58,-0.2448,-0.0321,0.2127,0.135875,32.066,-455.192318,-455.183036,-455.182092,-455.228045,9
98821,OCC(=N)N1CCC1=O,3.0844,73.07,-0.2568,-0.0179,0.2389,0.135385,32.099,-455.160135,-455.151044,-455.1501,-455.194685,9
98822,OCC(=O)C1CNC1=O,4.4025,67.04,-0.2678,-0.0367,0.2311,0.123143,31.385,-475.054197,-475.045295,-475.044351,-475.088785,9
98823,OCC(=O)C1COC1=N,3.0428,66.93,-0.2735,-0.0416,0.2319,0.123053,30.912,-475.028044,-475.019331,-475.018387,-475.062481,9
98824,OCC(=O)C1COC1=O,3.635,62.46,-0.2815,-0.0515,0.23,0.111037,29.878,-494.931844,-494.92328,-494.922336,-494.966225,9
98825,OCC(=O)C1OCC1=O,2.6128,63.82,-0.2709,-0.0632,0.2077,0.109315,30.575,-494.894825,-494.886009,-494.885065,-494.92957,9
98826,OCC(=O)N1CCC1=N,5.3379,73.25,-0.2566,-0.0264,0.2302,0.135785,31.735,-455.169617,-455.160767,-455.159823,-455.203821,9
98827,C1CN(C1=O)C(=O)CO,2.4351,68.18,-0.2606,-0.0308,0.2298,0.122955,31.331,-475.063611,-475.054559,-475.053615,-475.09829,9
98828,CC1CCC1C(=O)CO,3.0771,79.23,-0.2605,-0.0268,0.2337,0.181203,35.516,-424.23569,-424.225996,-424.225052,-424.271035,9
98829,CC1CCN1C(=O)CO,4.7745,77.38,-0.246,0.0205,0.2666,0.170039,34.578,-440.305648,-440.295925,-440.294981,-440.341119,9
98830,CC1COC1C(=O)CO,3.4147,71.8,-0.2511,-0.0369,0.2142,0.157152,33.882,-460.1519,-460.14236,-460.141415,-460.187306,9
98831,CC1OCC1C(=O)CO,2.3991,72.15,-0.2567,-0.0385,0.2181,0.157279,33.837,-460.157395,-460.147906,-460.146962,-460.192844,9
98832,CCC(=O)C1CCC1C,2.4782,86.04,-0.2369,-0.0094,0.2275,0.204112,37.448,-388.311883,-388.301547,-388.300602,-388.348196,9
98833,CCC(=O)C1CCC1O,3.2318,78.98,-0.2462,-0.0226,0.2235,0.181585,35.355,-424.242423,-424.232866,-424.231922,-424.277446,9
98834,CCC(=O)C1CCN1C,1.9266,83.45,-0.1999,-0.0144,0.1855,0.192469,36.532,-404.344503,-404.334293,-404.333348,-404.38047,9
98835,CCC(=O)C1COC1C,3.192,78.77,-0.2459,-0.0209,0.2251,0.180218,35.739,-424.234302,-424.224172,-424.223228,-424.270828,9
98836,CCC(=O)C1NCC1O,2.9297,75.81,-0.2311,-0.0103,0.2208,0.169434,35.192,-440.274687,-440.26485,-440.263905,-440.310751,9
98837,CCC(=O)C1OCC1C,3.4212,78.5,-0.2331,-0.0187,0.2143,0.180216,35.732,-424.229011,-424.218888,-424.217944,-424.265317,9
98838,CCC(=O)C1OCC1O,1.3796,71.63,-0.2438,-0.0266,0.2173,0.156859,34.131,-460.15966,-460.150054,-460.14911,-460.195226,9
98839,CCC(=O)N1CCC1C,3.5284,84.59,-0.2318,0.0338,0.2657,0.19292,36.548,-404.381397,-404.371034,-404.370089,-404.418004,9
98840,CN1CCC1C(=O)CO,3.7183,76.76,-0.2321,-0.0273,0.2048,0.169291,34.669,-440.27204,-440.262441,-440.261497,-440.307107,9
98841,CNC(=O)C1CCC1C,3.324,83.92,-0.2401,0.0301,0.2702,0.193871,36.678,-404.378528,-404.368291,-404.367347,-404.414757,9
98842,CNC(=O)C1CCC1O,4.2747,76.98,-0.2452,0.0193,0.2645,0.17129,34.516,-440.310506,-440.301017,-440.300072,-440.345843,9
98843,CNC(=O)C1CCN1C,2.8537,81.24,-0.2017,0.0224,0.2241,0.182375,35.653,-420.412265,-420.402226,-420.401281,-420.448122,9
98844,CNC(=O)C1COC1C,4.4387,76.65,-0.2425,0.0194,0.2619,0.170183,34.894,-440.301282,-440.291333,-440.290389,-440.337321,9
98845,CNC(=O)C1NCC1O,3.5852,72.87,-0.2299,0.0259,0.2558,0.159982,33.6,-456.351057,-456.341693,-456.340749,-456.386539,9
98846,CNC(=O)C1OCC1C,2.6341,75.91,-0.234,0.0303,0.2643,0.170416,34.642,-440.304297,-440.294453,-440.293509,-440.340018,9
98847,CNC(=O)C1OCC1O,5.8205,69.65,-0.2308,0.0306,0.2614,0.146403,33.645,-476.217739,-476.208003,-476.207059,-476.253755,9
98848,CNC(=O)N1CCC1C,3.5067,81.75,-0.2305,0.0604,0.2909,0.182357,35.894,-420.438269,-420.428116,-420.427172,-420.473966,9
98849,COC(=O)C1CCC1C,1.6179,79.39,-0.2637,0.0129,0.2765,0.181493,35.266,-424.256015,-424.246076,-424.245132,-424.292275,9
98850,COC(=O)C1CCC1O,2.716,72.41,-0.2537,0.0011,0.2548,0.15889,33.235,-460.186056,-460.176883,-460.175939,-460.220848,9
98851,COC(=O)C1CCN1C,1.8514,77.04,-0.2181,0.0119,0.2301,0.169532,34.402,-440.290911,-440.281069,-440.280125,-440.326682,9
98852,COC(=O)C1COC1C,2.7894,72.02,-0.2487,0.0027,0.2514,0.15769,33.517,-460.178421,-460.168745,-460.167801,-460.214578,9
98853,COC(=O)C1NCC1C,1.6858,75.98,-0.2261,0.0169,0.243,0.170153,34.478,-440.292454,-440.282697,-440.281753,-440.328216,9
98854,COC(=O)C1NCC1O,2.5486,68.69,-0.2282,-0.0044,0.2238,0.147328,32.65,-476.219893,-476.210678,-476.209733,-476.255091,9
98855,COC(=O)C1OCC1C,2.9904,71.8,-0.2497,0.0038,0.2535,0.157645,33.562,-460.173234,-460.163537,-460.162593,-460.209024,9
98856,COC(=O)C1OCC1O,1.7288,65.42,-0.2551,-0.0193,0.2358,0.134856,31.576,-496.101083,-496.09206,-496.091116,-496.136256,9
98857,COC(=O)N1CCC1C,2.3566,77.76,-0.2371,0.0518,0.2889,0.170116,34.452,-440.31839,-440.308474,-440.30753,-440.354059,9
98858,OCC(=O)C1CCC1O,2.7421,72.26,-0.2605,-0.0382,0.2223,0.1583,33.704,-460.165395,-460.156307,-460.155363,-460.199939,9
98859,OCC(=O)C1NCC1O,3.7503,69.51,-0.2421,-0.0422,0.1999,0.146559,33.186,-476.198671,-476.189574,-476.18863,-476.233316,9
98860,OCC(=O)C1OCC1O,1.6756,65.22,-0.2587,-0.0545,0.2042,0.134223,32.119,-496.079491,-496.070551,-496.069607,-496.114203,9
98861,CCC(=O)C1CCC=C1,2.2299,84.55,-0.2266,-0.0123,0.2144,0.182124,34.267,-387.129767,-387.120295,-387.119351,-387.16547,9
98862,CCC(=O)C1COC=N1,1.5256,72.89,-0.2422,-0.0207,0.2215,0.147262,31.393,-439.121145,-439.112153,-439.111208,-439.156824,9
98863,CCC(=O)C1OCC=C1,2.9858,77.91,-0.2239,-0.0186,0.2054,0.157692,32.808,-423.045398,-423.036166,-423.035222,-423.080699,9
98864,CCC(=O)N1CCC=C1,3.0028,85.34,-0.2047,0.0031,0.2078,0.171307,33.457,-403.199902,-403.19057,-403.189626,-403.235018,9
98865,CNC(=O)C1CCC=C1,3.2651,82.79,-0.2322,0.0161,0.2484,0.171784,33.54,-403.19647,-403.187108,-403.186164,-403.231873,9
98866,CNC(=O)C1COC=N1,2.0871,70.36,-0.2406,0.0086,0.2492,0.137369,30.336,-455.191502,-455.182786,-455.181842,-455.226163,9
98867,CNC(=O)C1OCC=C1,3.1318,74.93,-0.2273,0.0068,0.2341,0.147861,31.759,-439.119828,-439.110899,-439.109955,-439.154409,9
98868,CNC(=O)N1CCC=C1,3.0903,81.96,-0.1989,0.0148,0.2137,0.160338,33.016,-419.254477,-419.245129,-419.244184,-419.289532,9
98869,CNC(=O)N1CCN=C1,2.0437,76.6,-0.2308,-0.0006,0.2301,0.149205,31.744,-435.316044,-435.306855,-435.305911,-435.351091,9
98870,COC(=N)N1CCN=C1,1.0923,77.23,-0.2244,0.0064,0.2308,0.149154,31.212,-435.287078,-435.278176,-435.277232,-435.32164,9
98871,COC(=O)C1CCC=C1,1.5393,78.08,-0.2412,0.007,0.2482,0.159402,32.118,-423.074225,-423.065164,-423.06422,-423.109472,9
98872,COC(=O)C1COC=N1,1.408,66.08,-0.2539,-0.005,0.2489,0.124681,29.213,-475.061395,-475.052841,-475.051897,-475.09612,9
98873,COC(=O)C1NCC=C1,2.1745,74.27,-0.215,0.0179,0.2329,0.147643,31.709,-439.108501,-439.099492,-439.098548,-439.143681,9
98874,COC(=O)C1OCC=C1,2.5449,70.95,-0.2379,-0.0039,0.2341,0.135063,30.643,-458.989375,-458.980553,-458.979608,-459.02421,9
98875,COC(=O)N1CCC=C1,1.8586,77.99,-0.2039,0.0165,0.2204,0.148137,31.509,-439.137126,-439.128028,-439.127084,-439.172182,9
98876,COC(=O)N1CCN=C1,0.9584,72.79,-0.2376,-0.0019,0.2357,0.137023,30.22,-455.197822,-455.18896,-455.188016,-455.23252,9
98877,OCC(=N)N1CCN=C1,1.3126,77.32,-0.2248,-0.0072,0.2176,0.148805,31.794,-435.26637,-435.257392,-435.256448,-435.300873,9
98878,OCC(=O)C1CCC=C1,2.9489,77.42,-0.2439,-0.0281,0.2157,0.159094,32.391,-423.053181,-423.044302,-423.043358,-423.087982,9
98879,OCC(=O)C1COC=N1,2.6705,65.69,-0.258,-0.0351,0.223,0.124039,29.689,-475.043227,-475.034776,-475.033832,-475.077767,9
98880,OCC(=O)C1OCC=C1,3.3198,70.82,-0.2409,-0.0343,0.2066,0.13463,30.94,-458.967967,-458.959316,-458.958371,-459.002464,9
98881,C1CN(C=C1)C(=O)CO,4.2921,78.07,-0.2068,0.0008,0.2076,0.14761,32.247,-439.111741,-439.102635,-439.10169,-439.146502,9
98882,C1CN(C=N1)C(=O)CO,2.2516,72.76,-0.2396,-0.0183,0.2213,0.136432,30.985,-455.172009,-455.163094,-455.16215,-455.206556,9
98883,CCC(=O)C1CCCC1,2.4931,86.07,-0.2382,-0.0048,0.2334,0.206166,35.75,-388.337201,-388.327367,-388.326422,-388.373529,9
98884,CCC(=O)C1CCCO1,2.9747,78.76,-0.2292,-0.0088,0.2205,0.182068,34.206,-424.255785,-424.246161,-424.245217,-424.291938,9
98885,CCC(=O)C1CCOC1,1.9726,78.88,-0.2454,-0.0148,0.2306,0.18232,34.063,-424.255412,-424.245735,-424.244791,-424.292776,9
98886,CCC(=O)C1COCO1,2.6879,71.51,-0.2421,-0.0202,0.2219,0.158202,32.475,-460.176397,-460.16702,-460.166076,-460.212605,9
98887,CCC(=O)C1OCCO1,3.6575,72.01,-0.2408,-0.0225,0.2183,0.157791,32.751,-460.179064,-460.169514,-460.168569,-460.215902,9
98888,CCC(=O)N1CCCC1,3.8109,83.94,-0.2288,0.0398,0.2686,0.195181,34.805,-404.404262,-404.394628,-404.393684,-404.439611,9
98889,CNC(=N)C1OCCO1,2.9923,72.55,-0.2208,0.0347,0.2555,0.16044,32.587,-456.345242,-456.336052,-456.335108,-456.380233,9
98890,CNC(=O)C1CCCC1,3.2855,84.09,-0.2407,0.0371,0.2779,0.195732,35.098,-404.404313,-404.394431,-404.393487,-404.441204,9
98891,CNC(=O)C1CCCO1,3.0008,75.87,-0.2303,0.0363,0.2666,0.172232,33.095,-440.329827,-440.320587,-440.319643,-440.364901,9
98892,CNC(=O)C1CCOC1,3.3731,76.85,-0.2437,0.0284,0.2721,0.172106,33.325,-440.322807,-440.313239,-440.312295,-440.359214,9
98893,CNC(=O)C1COCO1,2.7199,68.72,-0.2422,0.0284,0.2705,0.148281,31.465,-476.250236,-476.241131,-476.240187,-476.28574,9
98894,CNC(=O)C1OCCO1,4.492,69.26,-0.2343,0.0242,0.2585,0.147902,31.682,-476.246647,-476.237486,-476.236542,-476.282355,9
98895,CNC(=O)N1CCCC1,3.8861,81.2,-0.223,0.0693,0.2923,0.184368,34.286,-420.460094,-420.450419,-420.449475,-420.495701,9
98896,COC(=O)C1CCCC1,1.5949,79.5,-0.2648,0.0181,0.2829,0.183521,33.609,-424.281442,-424.271956,-424.271012,-424.317955,9
98897,COC(=O)C1CCCO1,2.2992,72.14,-0.2469,0.0142,0.2612,0.159512,32.013,-460.199632,-460.190446,-460.189502,-460.23539,9
98898,COC(=O)C1CCOC1,2.0652,71.91,-0.2525,0.0101,0.2626,0.159779,31.761,-460.199393,-460.190322,-460.189378,-460.23483,9
98899,COC(=O)C1COCO1,2.3998,64.84,-0.2618,0.0045,0.2663,0.135572,30.312,-496.120432,-496.111439,-496.110495,-496.156516,9
98900,COC(=O)C1OCCO1,0.5621,65.05,-0.2498,0.0002,0.25,0.135579,30.376,-496.121201,-496.112197,-496.111252,-496.156913,9
98901,COC(=O)N1CCCC1,2.6714,77.13,-0.2308,0.0603,0.2911,0.172157,32.83,-440.342243,-440.332884,-440.33194,-440.377517,9
98902,C1CCC(C1)C(=O)CO,3.1373,79.23,-0.2625,-0.0235,0.239,0.183026,33.913,-424.261205,-424.251857,-424.250913,-424.297685,9
98903,OCC(=O)C1CCCO1,3.3213,71.96,-0.2478,-0.0271,0.2206,0.159109,32.293,-460.178682,-460.169695,-460.168751,-460.213808,9
98904,OCC(=O)C1CCOC1,2.0405,72.3,-0.2611,-0.0331,0.2279,0.159304,32.215,-460.178792,-460.169713,-460.168769,-460.214657,9
98905,OCC(=O)C1COCO1,2.0971,64.58,-0.2635,-0.036,0.2275,0.134901,30.807,-496.10209,-496.093281,-496.092337,-496.137389,9
98906,C1COC(O1)C(=O)CO,4.1917,65.08,-0.2578,-0.0387,0.2191,0.134711,30.998,-496.100587,-496.091637,-496.090693,-496.136183,9
98907,C1CCN(C1)C(=O)CO,5.0292,76.72,-0.2441,0.0249,0.2689,0.172319,32.792,-440.329379,-440.320403,-440.319459,-440.363815,9
98908,CCC(=O)CC#CC#C,2.9909,91.82,-0.2411,-0.0195,0.2216,0.131502,35.919,-384.659861,-384.649464,-384.64852,-384.697063,9
98909,CCC(=O)CC#CC#N,6.8279,84.49,-0.2692,-0.0411,0.2281,0.12132,33.639,-400.760112,-400.750099,-400.749155,-400.797301,9
98910,CNC(=O)CC#CC#C,2.9169,88.98,-0.2437,-0.0268,0.2169,0.121743,34.806,-400.730545,-400.720453,-400.719509,-400.76711,9
98911,CNC(=O)CC#CC#N,1.916,82.14,-0.2662,-0.0546,0.2116,0.111449,32.655,-416.829629,-416.819876,-416.818932,-416.866231,9
98912,COC(=O)CC#CC#C,2.3427,83.9,-0.2461,-0.0153,0.2308,0.109096,33.576,-420.602497,-420.592602,-420.591657,-420.638995,9
98913,COC(=O)CC#CC#N,6.4546,76.62,-0.2889,-0.0433,0.2457,0.098853,31.372,-436.702438,-436.69291,-436.691966,-436.738801,9
98914,C#CC#CCC(=O)CO,4.23,84.73,-0.242,-0.0217,0.2203,0.107906,34.613,-420.572517,-420.562426,-420.561482,-420.60901,9
98915,C(C#CC#N)C(=O)CO,7.7413,77.49,-0.2705,-0.0434,0.2271,0.097701,32.347,-436.672488,-436.662779,-436.661835,-436.708876,9
98916,CCC(=O)CC#CC=O,4.7263,81.38,-0.2619,-0.0608,0.2012,0.131359,34.699,-421.82614,-421.81548,-421.814536,-421.86513,9
98917,CNC(=O)CC#CC=O,1.0357,78.12,-0.2558,-0.0728,0.183,0.121583,33.642,-437.896722,-437.886396,-437.885452,-437.934676,9
98918,COC(=O)CC#CC=O,4.648,73.94,-0.2668,-0.0622,0.2046,0.108821,32.479,-457.768876,-457.758683,-457.757739,-457.807017,9
98919,C(C#CC=O)C(=O)CO,5.4603,74.51,-0.2635,-0.0622,0.2013,0.107749,33.408,-457.738769,-457.72841,-457.727466,-457.777036,9
98920,CCC(=N)NC(=O)C#C,4.9181,79.91,-0.2558,-0.054,0.2018,0.134087,34.674,-418.012996,-418.003157,-418.002213,-418.048602,9
98921,CCC(=O)CC(=O)C#C,1.3268,77.68,-0.2537,-0.075,0.1787,0.131634,34.919,-421.826346,-421.81619,-421.815246,-421.863402,9
98922,CCC(=O)NC(=N)C#C,5.0673,80.21,-0.2452,-0.0427,0.2025,0.133441,35.109,-418.008124,-417.998003,-417.997059,-418.04506,9
98923,CCC(=O)NC(=O)C#C,5.8026,75.47,-0.2552,-0.0566,0.1987,0.121043,34.138,-437.906545,-437.896569,-437.895625,-437.943007,9
98924,CCC(=O)OC(=N)C#C,2.182,74.06,-0.2754,-0.0495,0.2259,0.120647,33.835,-437.886703,-437.876861,-437.875917,-437.92298,9
98925,CCC(=O)OC(=N)C#N,2.6445,69.73,-0.2984,-0.0759,0.2225,0.109814,32.156,-453.985211,-453.975623,-453.974678,-454.021595,9
98926,CNC(=N)NC(=O)C#C,2.8564,78.31,-0.2223,-0.0535,0.1688,0.122647,34.605,-434.069077,-434.059106,-434.058162,-434.105201,9
98927,CNC(=O)CC(=O)C#C,2.3762,76.1,-0.2474,-0.0774,0.17,0.121294,33.96,-437.896943,-437.886936,-437.885991,-437.933809,9
98928,CNC(=O)NC(=N)C#C,3.4155,78.11,-0.2445,-0.0452,0.1993,0.12348,33.855,-434.0832,-434.073515,-434.072571,-434.118719,9
98929,CNC(=O)NC(=O)C#C,6.4449,72.92,-0.2577,-0.0461,0.2116,0.110132,33.816,-453.963951,-453.95392,-453.952976,-454.000458,9
98930,CNC(=O)OC(=N)C#C,3.9421,73.47,-0.258,-0.052,0.2059,0.110056,32.964,-453.950006,-453.940333,-453.939389,-453.986414,9
98931,CNC(=O)OC(=N)C#N,4.0917,67.37,-0.2787,-0.0665,0.2122,0.099321,31.502,-470.045899,-470.036334,-470.03539,-470.082429,9
98932,COC(=N)NC(=N)C#C,2.8921,78.66,-0.2393,-0.0363,0.203,0.122639,34.166,-434.034957,-434.025159,-434.024215,-434.072226,9
98933,COC(=N)NC(=N)C#N,1.2937,73.3,-0.2594,-0.0612,0.1981,0.112059,32.291,-450.136078,-450.126588,-450.125644,-450.17408,9
98934,COC(=N)NC(=O)C#C,3.0559,73.95,-0.2594,-0.0486,0.2108,0.110349,33.111,-453.934958,-453.925338,-453.924394,-453.970954,9
98935,COC(=O)CC(=O)C#C,3.8002,68.68,-0.2704,-0.0627,0.2077,0.108534,32.971,-457.768004,-457.758141,-457.757197,-457.804834,9
98936,COC(=O)NC(=N)C#C,4.0767,73.24,-0.2614,-0.0408,0.2205,0.110526,33.05,-453.946424,-453.936705,-453.935761,-453.982403,9
98937,COC(=O)NC(=O)C#C,5.0043,68.62,-0.2711,-0.0543,0.2167,0.098174,32.038,-473.84499,-473.835416,-473.834471,-473.880739,9
98938,[NH3+]CC(=N)[N-]C(=O)C#N,8.4787,73.81,-0.2539,-0.0636,0.1903,0.112966,32.609,-450.163361,-450.154076,-450.153132,-450.198464,9
98939,[NH3+]CC(=O)[N-]C(=N)C#N,6.8499,72.59,-0.265,-0.0457,0.2193,0.112908,31.758,-450.139767,-450.130558,-450.129614,-450.175325,9
98940,C#CC(=O)NC(=O)CN,4.8149,71.83,-0.2485,-0.0604,0.188,0.110424,33.597,-453.948725,-453.938826,-453.937881,-453.985078,9
98941,NCC(=O)OC(=N)C#C,2.2691,70.41,-0.2542,-0.0531,0.2011,0.110037,33.309,-453.928316,-453.918572,-453.917628,-453.964428,9
98942,NCC(=O)OC(=N)C#N,1.6838,65.69,-0.2664,-0.0786,0.1877,0.099334,31.531,-470.027568,-470.018109,-470.017165,-470.063581,9
98943,C#CC(=N)NC(=N)CO,5.6333,77.42,-0.2549,-0.0529,0.2021,0.123249,33.835,-434.039615,-434.030214,-434.02927,-434.074442,9
98944,C(C(=N)NC(=N)C#N)O,1.631,72.06,-0.2699,-0.0785,0.1913,0.11257,32.082,-450.138625,-450.129495,-450.128551,-450.173343,9
98945,C#CC(=O)NC(=N)CO,4.9926,72.95,-0.2667,-0.0662,0.2005,0.110805,32.863,-453.936862,-453.927567,-453.926623,-453.971676,9
98946,C#CC(=O)CC(=O)CO,3.8045,70.97,-0.2707,-0.084,0.1867,0.108293,33.236,-457.748234,-457.738539,-457.737595,-457.78532,9
98947,C#CC(=N)NC(=O)CO,6.4159,73.19,-0.2472,-0.0444,0.2029,0.109569,33.964,-453.919915,-453.909932,-453.908988,-453.956836,9
98948,C#CC(=O)NC(=O)CO,7.169,68.54,-0.2576,-0.0585,0.1991,0.097182,32.982,-473.818204,-473.808385,-473.807441,-473.854506,9
98949,OCC(=O)OC(=N)C#C,3.0227,67.11,-0.2789,-0.0612,0.2176,0.097303,32.275,-473.806543,-473.797094,-473.79615,-473.842215,9
98950,OCC(=O)OC(=N)C#N,1.3751,62.7,-0.2913,-0.088,0.2033,0.086362,30.696,-489.903641,-489.894383,-489.893439,-489.939491,9
98951,CCC(=N)NC(=O)C=O,2.4841,73.17,-0.2579,-0.0977,0.1602,0.134483,33.319,-455.194162,-455.184537,-455.183593,-455.229709,9
98952,CCC(=O)NC(=N)C=O,3.5082,73.79,-0.2647,-0.082,0.1827,0.134227,33.553,-455.193517,-455.183624,-455.182679,-455.230428,9
98953,CCC(=O)NC(=O)C=O,6.4296,69.63,-0.254,-0.0944,0.1596,0.120753,33.207,-475.076433,-475.066492,-475.065548,-475.11307,9
98954,CCC(=O)OC(=N)C=O,3.345,68.48,-0.2735,-0.0912,0.1823,0.120535,32.878,-475.063398,-475.053585,-475.052641,-475.099943,9
98955,CNC(=N)NC(=O)C=O,1.2981,71.29,-0.2278,-0.0987,0.1292,0.123099,33.249,-471.249978,-471.240216,-471.239272,-471.286073,9
98956,CNC(=O)CC(=O)C=O,2.9978,69.53,-0.2522,-0.1116,0.1406,0.121348,32.987,-475.071878,-475.061968,-475.061024,-475.108633,9
98957,CNC(=O)NC(=N)C=O,0.8051,71.3,-0.2532,-0.092,0.1613,0.123646,32.628,-471.259914,-471.25037,-471.249426,-471.295478,9
98958,CNC(=O)NC(=O)C=O,2.1581,66.21,-0.2622,-0.1003,0.1619,0.111491,31.6,-491.160923,-491.15152,-491.150576,-491.196413,9
98959,CNC(=O)OC(=N)C=O,2.1421,66.19,-0.2665,-0.0955,0.171,0.110428,31.681,-491.12943,-491.119909,-491.118965,-491.165973,9
98960,COC(=N)NC(=N)C=O,1.981,71.7,-0.2551,-0.0756,0.1795,0.123347,32.603,-471.21707,-471.20764,-471.206696,-471.252433,9
98961,COC(=N)NC(=O)C=O,1.7137,66.29,-0.2671,-0.098,0.169,0.111245,31.448,-491.125624,-491.116406,-491.115461,-491.160491,9
98962,C(C(=N)NC(=N)C=O)O,3.7654,71.23,-0.2636,-0.098,0.1655,0.123229,32.692,-471.215391,-471.206105,-471.205161,-471.250242,9
98963,C(C(=N)NC(=O)C=O)O,2.846,66.24,-0.2705,-0.1084,0.1621,0.111163,31.58,-491.117368,-491.10827,-491.107326,-491.152135,9
98964,C(C(=O)NC(=N)C=O)O,6.4723,67.11,-0.2539,-0.0889,0.165,0.109501,32.781,-491.095795,-491.085901,-491.084957,-491.133584,9
98965,C(C(=O)NC(=O)C=O)O,7.6036,62.86,-0.2566,-0.0966,0.16,0.096824,32.076,-510.987937,-510.978123,-510.977179,-511.024627,9
98966,OCC(=O)OC(=N)C=O,2.1205,61.39,-0.285,-0.1019,0.1831,0.097147,31.374,-510.982781,-510.973339,-510.972395,-511.018786,9
98967,CCC(=N)NC(=O)CC,4.7918,82.24,-0.2427,-0.0081,0.2346,0.181137,37.582,-420.464264,-420.453478,-420.452534,-420.501809,9
98968,CCC(=N)NC(=O)CO,4.0965,75.24,-0.2599,-0.0229,0.2369,0.157973,35.789,-456.386412,-456.376205,-456.375261,-456.422637,9
98969,CCC(=N)NC(=O)NC,5.7357,79.95,-0.2415,0.017,0.2585,0.169896,37.534,-436.521178,-436.510171,-436.509227,-436.558764,9
98970,CCC(=N)NC(=O)OC,4.0878,75.49,-0.2544,0.0054,0.2598,0.158186,35.569,-456.402212,-456.391847,-456.390902,-456.438633,9
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99188,C1CC(C1)NC(=O)CO,4.3514,78.04,-0.2517,0.0212,0.2729,0.170942,34.228,-440.306056,-440.296587,-440.295643,-440.341818,9
99189,C1C(CO1)NC(=O)CO,2.6273,70.28,-0.2618,0.0109,0.2727,0.146917,32.536,-476.221484,-476.21213,-476.211186,-476.257413,9
99190,C1CC(C1)OC(=O)CO,3.1168,73.02,-0.268,0.0053,0.2733,0.158227,33.176,-460.184125,-460.174825,-460.173881,-460.219498,9
99191,C1C(CO1)OC(=O)CO,1.6682,65.36,-0.2631,-0.0065,0.2566,0.13418,31.438,-496.098427,-496.089201,-496.088256,-496.134314,9
99192,CC#CCCC(=O)CO,3.9406,82.01,-0.2383,-0.0121,0.2262,0.154709,37.439,-423.013223,-423.001771,-423.000827,-423.053897,9
99193,CC#CCNC(=O)CO,4.7905,79.54,-0.2405,0.0246,0.2651,0.144286,36.821,-439.077211,-439.065875,-439.06493,-439.117813,9
99194,CC#CCOC(=O)CN,2.2854,79.24,-0.2449,0.0135,0.2584,0.144853,36.092,-439.08505,-439.073953,-439.073009,-439.124938,9
99195,CC#CCOC(=O)CO,3.4883,75.71,-0.2566,0.0156,0.2722,0.131817,35.388,-458.956139,-458.945189,-458.944245,-458.995572,9
99196,CCC(=O)CCC#CC,2.5896,89.1,-0.2366,-0.0105,0.2261,0.178368,38.705,-387.099982,-387.088305,-387.087361,-387.140692,9
99197,CCC(=O)NCC#CC,3.6356,86.61,-0.239,0.0306,0.2696,0.168181,37.917,-403.165039,-403.153632,-403.152688,-403.205484,9
99198,CCC(=O)OCC#CC,2.2021,82.86,-0.2549,0.0172,0.2721,0.155455,36.609,-423.043194,-423.032025,-423.03108,-423.083187,9
99199,CC#CCCC(=O)NC,3.5076,86.86,-0.2367,0.0319,0.2687,0.168239,37.913,-403.165712,-403.154169,-403.153224,-403.206014,9
99200,CC#CCNC(=O)NC,3.646,82.9,-0.2374,0.0438,0.2812,0.157381,37.353,-419.220229,-419.208919,-419.207975,-419.260013,9
99201,CC#CCOC(=O)NC,2.6456,79.93,-0.247,0.037,0.2841,0.144727,36.069,-439.102014,-439.090808,-439.089864,-439.142101,9
99202,CC#CCCC(=O)OC,1.7416,82.05,-0.2445,0.0144,0.2588,0.155827,36.507,-423.043311,-423.032111,-423.031167,-423.083046,9
99203,CC#CCNC(=O)OC,2.4771,78.76,-0.2468,0.0403,0.2871,0.14524,35.837,-439.101316,-439.090346,-439.089402,-439.140538,9
99204,CC(=N)OCC(=O)CO,3.8038,71.27,-0.2591,-0.0239,0.2351,0.143496,35.701,-476.225672,-476.21508,-476.214135,-476.263078,9
99205,CC(=O)CCC(=O)CO,2.7575,73.87,-0.2483,-0.0142,0.2341,0.154246,36.857,-460.194658,-460.183679,-460.182735,-460.233007,9
99206,CC(=O)CNC(=O)CO,4.3517,70.72,-0.256,-0.0371,0.2189,0.144357,35.395,-476.274333,-476.263801,-476.262857,-476.312697,9
99207,CC(=O)COC(=O)CO,4.3373,65.99,-0.2623,-0.027,0.2354,0.131905,34.432,-496.145483,-496.135256,-496.134312,-496.182407,9
99208,CC(=O)NCC(=O)CO,1.2088,70.84,-0.2504,-0.0427,0.2077,0.144106,35.688,-476.272126,-476.261414,-476.26047,-476.311312,9
99209,CC(=O)OCC(=O)CO,3.0886,65.82,-0.2711,-0.0323,0.2388,0.132114,34.151,-496.146153,-496.136053,-496.135108,-496.183059,9
99210,CCC(=[NH2+])NCC([O-])=O,7.619,75.75,-0.2449,0.0072,0.252,0.157876,36.189,-456.399207,-456.388932,-456.387988,-456.43588,9
99211,CCC(=O)CCC(=O)C,1.8901,80.78,-0.2467,-0.0123,0.2344,0.177868,38.129,-424.281221,-424.269986,-424.269042,-424.319999,9
99212,CCC(=O)CCC(=O)N,2.4271,77.09,-0.2441,-0.0073,0.2369,0.167936,37.67,-440.352402,-440.341446,-440.340502,-440.390522,9
99213,CCC(=O)CNC(=O)C,2.2733,77.91,-0.2409,-0.0263,0.2146,0.167366,37.335,-440.351004,-440.339782,-440.338838,-440.391584,9
99214,CCC(=O)CNC(=O)N,1.9436,73.85,-0.2478,-0.0217,0.2261,0.157658,36.469,-456.412397,-456.401954,-456.40101,-456.449662,9
99215,CCC(=O)COC(C)=N,1.5928,78.05,-0.2461,-0.0107,0.2353,0.167278,36.962,-440.317798,-440.306876,-440.305932,-440.356153,9
99216,CCC(=O)COC(=O)C,2.48,72.83,-0.2513,-0.0154,0.2359,0.155216,35.953,-460.224661,-460.213982,-460.213038,-460.26247,9
99217,CCC(=O)COC(=O)N,1.8575,69.02,-0.2478,-0.0125,0.2353,0.145189,35.377,-476.289075,-476.27886,-476.277916,-476.325992,9
99218,CCC(=O)NCC(=O)C,2.0762,77.98,-0.2422,-0.0281,0.214,0.167512,37.267,-440.350638,-440.339534,-440.33859,-440.390096,9
99219,CCC(=O)NCC(=O)N,3.0662,74.16,-0.2389,0.0157,0.2546,0.157405,36.933,-456.421928,-456.411045,-456.410101,-456.460479,9
99220,CCC(=O)OCC(=O)C,2.5268,72.99,-0.2528,-0.0173,0.2356,0.15516,35.994,-460.224794,-460.214143,-460.213199,-460.262464,9
99221,CCC(=O)OCC(=O)N,2.8248,69.26,-0.2547,0.0177,0.2725,0.145269,35.437,-476.294674,-476.284385,-476.28344,-476.331885,9
99222,CNC(=[NH2+])CCC([O-])=O,8.8928,74.55,-0.2329,0.0111,0.244,0.158752,34.938,-456.399823,-456.389867,-456.388923,-456.435793,9
99223,CNC(=[NH2+])NCC([O-])=O,8.1749,73.48,-0.2322,0.028,0.2602,0.147022,35.411,-472.448523,-472.438403,-472.437458,-472.484791,9
99224,CNC(=[NH2+])OCC([O-])=O,16.7378,72.04,-0.1667,-0.0277,0.1391,0.13283,35.943,-492.271777,-492.261109,-492.260165,-492.309476,9
99225,CC(=O)CCC(=O)NC,2.6431,78.34,-0.2439,-0.0083,0.2356,0.167658,37.384,-440.34743,-440.33627,-440.335326,-440.386116,9
99226,CNC(=O)CCC(=O)N,2.5079,74.63,-0.2438,0.03,0.2737,0.157715,36.905,-456.418519,-456.407653,-456.406709,-456.456621,9
99227,CC(=O)NCC(=O)NC,3.1725,74.34,-0.2351,0.0115,0.2466,0.158151,36.07,-456.417487,-456.406822,-456.405878,-456.454974,9
99228,CNC(=O)CNC(=O)N,4.0677,70.38,-0.2303,0.0273,0.2576,0.148008,35.515,-472.4795,-472.469365,-472.468421,-472.51554,9
99229,CNC(=O)COC(C)=N,5.0308,75.32,-0.2457,0.021,0.2667,0.157354,36.103,-456.388547,-456.377849,-456.376904,-456.426254,9
99230,CC(=O)OCC(=O)NC,2.9436,70.22,-0.2512,0.0174,0.2686,0.144974,35.223,-476.289597,-476.278999,-476.278055,-476.327385,9
99231,CNC(=O)COC(=O)N,1.861,66.41,-0.2479,0.03,0.2779,0.134964,34.607,-492.354013,-492.343862,-492.342918,-492.391242,9
99232,CC(=O)CNC(=O)NC,1.562,75.15,-0.2398,-0.0221,0.2177,0.156762,36.666,-456.406398,-456.395444,-456.394499,-456.444692,9
99233,CNC(=O)NCC(=O)N,4.3927,70.8,-0.2278,0.0281,0.2559,0.147659,35.798,-472.478061,-472.467777,-472.466833,-472.514486,9
99234,CC(=O)COC(=O)NC,2.0839,70.31,-0.2452,-0.0122,0.233,0.144556,35.375,-476.283946,-476.273337,-476.272392,-476.321501,9
99235,CNC(=O)OCC(=O)N,4.3437,67.26,-0.24,0.0218,0.2618,0.135359,34.255,-492.35748,-492.347517,-492.346573,-492.393743,9
99236,COC(=[NH2+])NCC([O-])=O,6.4498,67.93,-0.2488,0.0239,0.2727,0.134765,34.166,-492.3285,-492.31874,-492.317796,-492.364283,9
99237,CC(=O)CCC(=O)OC,1.8141,73.8,-0.2488,-0.0124,0.2364,0.15526,35.977,-460.224408,-460.213578,-460.212634,-460.262771,9
99238,COC(=O)CCC(=O)N,2.4815,70.15,-0.2505,0.016,0.2665,0.145292,35.535,-476.295564,-476.285,-476.284055,-476.333253,9
99239,CC(=O)NCC(=O)OC,3.0756,70.98,-0.2423,-0.0001,0.2423,0.144753,35.242,-476.292824,-476.282036,-476.281091,-476.332843,9
99240,COC(=O)CNC(=O)N,2.61,66.93,-0.2511,0.005,0.2561,0.135011,34.402,-492.354172,-492.34414400000003,-492.3432,-492.390765,9
99241,COC(=O)COC(C)=N,0.5664,71.18,-0.267,0.0142,0.2812,0.144687,34.81,-476.260685,-476.25021,-476.249266,-476.298348,9
99242,CC(=O)OCC(=O)OC,1.8687,65.93,-0.2723,0.0103,0.2827,0.132603,33.794,-496.167228,-496.156986,-496.156042,-496.204375,9
99243,COC(=O)COC(=O)N,1.6643,62.17,-0.2698,0.0131,0.2829,0.122568,33.237,-512.231687,-512.221887,-512.220942,-512.267974,9
99244,CC(=O)CNC(=O)OC,1.4594,70.93,-0.2546,-0.0274,0.2272,0.14434,35.313,-476.286606,-476.275833,-476.274889,-476.325678,9
99245,COC(=O)NCC(=O)N,2.6978,67.07,-0.2503,0.0167,0.267,0.134189,35.0,-492.357698,-492.347121,-492.346176,-492.395667,9
99246,C(CC(=O)N)C(=O)CO,2.81,70.15,-0.2457,-0.0091,0.2366,0.144275,36.404,-476.265897,-476.255181,-476.254236,-476.303723,9
99247,C(C(=O)N)NC(=O)CO,5.5015,66.92,-0.2526,0.0063,0.2589,0.134311,35.022,-492.345738,-492.335472,-492.334528,-492.383102,9
99248,C(C(=O)OCC(=O)N)O,2.6592,62.35,-0.2565,0.0153,0.2719,0.121584,34.236,-512.207695,-512.197595,-512.196651,-512.244565,9
99249,C(C(=O)CO)NC(=O)N,2.5046,66.8,-0.2586,-0.0372,0.2214,0.13437,34.829,-492.33379,-492.323828,-492.322884,-492.370315,9
99250,C(C(=O)COC(=O)N)O,2.2775,62.2,-0.2485,-0.0141,0.2343,0.121541,34.118,-512.201587,-512.191628,-512.190684,-512.238091,9
99251,NCC(=[NH2+])NCC([O-])=O,7.9332,72.35,-0.2424,0.0091,0.2514,0.147801,35.017,-472.44485,-472.435048,-472.434104,-472.480622,9
99252,[NH3+]CC(=O)NCC([O-])=O,9.0776,68.56,-0.2432,0.0004,0.2436,0.135817,33.049,-492.326185,-492.316752,-492.315808,-492.362185,9
99253,C(C(=O)OCC(=O)N)N,4.1487,65.98,-0.234,0.0088,0.2428,0.13525,34.567,-492.334814,-492.32481,-492.323866,-492.371384,9
99254,OCC(=[NH2+])NCC([O-])=O,6.6431,68.37,-0.2473,0.0019,0.2493,0.134839,34.515,-492.321561,-492.311767,-492.310823,-492.357469,9
99255,CC(C)CCC(=O)CO,3.0161,83.31,-0.2647,-0.0231,0.2416,0.202322,39.845,-425.455428,-425.444157,-425.443213,-425.493777,9
99256,CC(C)CNC(=O)CO,4.2008,80.09,-0.2534,0.0214,0.2747,0.192215,39.068,-441.525842,-441.514825,-441.51388,-441.563403,9
99257,CC(C)COC(=O)CN,1.9446,79.94,-0.2448,0.0171,0.2619,0.192002,39.145,-441.524444,-441.513107,-441.512163,-441.562833,9
99258,CC(C)COC(=O)CO,3.2117,76.61,-0.2685,0.006,0.2744,0.179492,37.998,-461.404008,-461.393109,-461.392165,-461.441299,9
99259,CC(C)OCC(=O)CO,3.9464,76.74,-0.2631,-0.0255,0.2376,0.178107,38.433,-461.374008,-461.363021,-461.362077,-461.411793,9
99260,CC(O)CCC(=O)CO,2.6428,76.45,-0.2642,-0.0222,0.2421,0.179011,38.506,-461.382993,-461.372123,-461.371179,-461.420375,9
99261,CC(O)CNC(=O)CO,4.8579,73.88,-0.2511,0.025,0.276,0.168949,37.514,-477.453646,-477.443054,-477.442109,-477.490545,9
99262,CC(O)COC(=O)CN,2.0921,72.51,-0.2505,0.0037,0.2542,0.169144,37.456,-477.451223,-477.440558,-477.439614,-477.48808,9
99263,CC(O)COC(=O)CO,3.1512,69.2,-0.2709,-0.004,0.2668,0.156445,36.494,-497.33005,-497.3197,-497.318756,-497.366134,9
99264,CCC(=O)CCC(C)C,2.4374,90.41,-0.2403,-0.0053,0.235,0.225279,41.753,-389.532024,-389.520125,-389.519181,-389.571451,9
99265,CCC(=O)CCC(C)O,1.216,83.39,-0.2405,-0.0046,0.2359,0.202014,40.416,-425.459532,-425.448057,-425.447113,-425.497688,9
99266,CCC(=O)COC(C)C,2.8586,83.78,-0.2409,-0.008,0.2329,0.201102,40.293,-425.450761,-425.439156,-425.438212,-425.489786,9
99267,CCC(=O)NCC(C)C,3.3626,87.66,-0.2408,0.0371,0.2779,0.215398,40.869,-405.601628,-405.590083,-405.589139,-405.639918,9
99268,CCC(=O)NCC(C)O,3.0901,81.26,-0.239,0.0384,0.2773,0.192094,39.381,-441.529507,-441.518365,-441.517421,-441.567249,9
99269,CCC(=O)OCC(C)C,1.8885,83.71,-0.2651,0.021,0.2861,0.202561,39.682,-425.482535,-425.471107,-425.470163,-425.521184,9
99270,CCC(=O)OCC(C)O,1.7949,76.09,-0.2699,0.0119,0.2818,0.179348,38.234,-461.4076,-461.396595,-461.395651,-461.445476,9
99271,CC(C)CCC(=O)NC,3.2995,88.25,-0.2417,0.0377,0.2794,0.215367,40.856,-405.597752,-405.586092,-405.585148,-405.636162,9
99272,CNC(=O)CCC(C)O,2.4137,81.18,-0.2424,0.0389,0.2813,0.191871,39.61,-441.525554,-441.514182,-441.513238,-441.563726,9
99273,CC(C)OCC(=O)NC,3.6349,81.3,-0.239,0.0411,0.2802,0.191407,39.219,-441.520758,-441.509425,-441.508481,-441.558786,9
99274,CC(C)CNC(=O)NC,3.4754,84.47,-0.2356,0.0634,0.299,0.204112,40.743,-421.656949,-421.645257,-421.644313,-421.695141,9
99275,CNC(=O)NCC(C)O,3.8485,78.38,-0.2328,0.0651,0.2978,0.180658,39.32,-457.584752,-457.573378,-457.572433,-457.622686,9
99276,CC(C)COC(=O)NC,2.4333,81.04,-0.248,0.0675,0.3155,0.191803,39.165,-441.541214,-441.529749,-441.528805,-441.579715,9
99277,CNC(=O)OCC(C)O,4.1014,74.24,-0.2456,0.0469,0.2925,0.169203,36.999,-477.470188,-477.45958,-477.458636,-477.507075,9
99278,CC(C)CCC(=O)OC,1.5753,83.55,-0.2673,0.0193,0.2866,0.202722,39.559,-425.475811,-425.464374,-425.463429,-425.514493,9
99279,COC(=O)CCC(C)O,0.5829,76.61,-0.2674,0.0198,0.2872,0.179498,38.198,-461.40304,-461.39202,-461.391076,-461.440711,9
99280,CC(C)NCC(=O)OC,1.6272,79.72,-0.2191,0.0147,0.2338,0.191719,38.877,-441.513976,-441.502885,-441.501941,-441.551287,9
99281,CC(C)OCC(=O)OC,1.6896,77.16,-0.2583,0.0162,0.2745,0.178562,38.012,-461.389953,-461.378765,-461.37782,-461.428507,9
99282,CC(C)CNC(=O)OC,2.1297,80.3,-0.2464,0.0617,0.3081,0.192081,39.068,-441.539069,-441.527776,-441.526832,-441.577081,9
99283,COC(=O)NCC(C)O,2.576,74.03,-0.2447,0.063,0.3077,0.168688,37.674,-477.466329,-477.455359,-477.454414,-477.503965,9
99284,CCC(=O)CCC1CC1,2.4774,86.99,-0.2396,-0.0056,0.234,0.203417,37.932,-388.308162,-388.297425,-388.296481,-388.346273,9
99285,CCC(=O)CCC1CO1,1.491,80.06,-0.2444,-0.0092,0.2352,0.179493,36.165,-424.231221,-424.220737,-424.219793,-424.2692,9
99286,CCC(=O)CCN1CC1,2.0037,83.99,-0.2322,-0.0081,0.2241,0.191769,36.832,-404.341759,-404.331262,-404.330318,-404.379175,9
99287,CCC(=O)COC1CC1,1.6684,78.98,-0.232,-0.0163,0.2157,0.179482,36.365,-424.218256,-424.207938,-424.206994,-424.255901,9
99288,CCC(=O)NCC1CC1,3.4241,85.15,-0.2395,0.0377,0.2772,0.193431,37.06,-404.37705,-404.366595,-404.365651,-404.414847,9
99289,CCC(=O)NCC1CN1,2.3009,81.74,-0.2435,0.0314,0.2749,0.182275,36.04,-420.41629,-420.406006,-420.405062,-420.453905,9
99290,CCC(=O)NCC1CO1,1.8837,78.05,-0.2462,0.0319,0.2781,0.169511,35.259,-440.299658,-440.289498,-440.288553,-440.336982,9
99291,CCC(=O)OCC1CC1,1.6145,79.57,-0.2663,0.02,0.2863,0.181099,35.644,-424.257022,-424.246952,-424.246008,-424.293781,9
99292,CCC(=O)OCC1CN1,2.2456,76.24,-0.2429,0.0104,0.2533,0.170129,34.52,-440.297841,-440.288054,-440.28711,-440.333956,9
99293,CCC(=O)OCC1CO1,1.5493,73.66,-0.2702,0.0158,0.286,0.156653,34.073,-460.176772,-460.166786,-460.165842,-460.213997,9
99294,CNC(=O)CCC1CC1,3.4026,84.91,-0.2412,0.0382,0.2794,0.193372,37.092,-404.373918,-404.36334,-404.362395,-404.411544,9
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99407,COC(=NC)N1CC1C,2.4506,82.99,-0.2248,0.0392,0.264,0.180226,36.93,-420.381867,-420.371289,-420.370345,-420.418127,9
99408,CNC(=NC1CC1)C#N,2.9065,85.96,-0.2256,-0.037,0.1886,0.146773,34.404,-398.127387,-398.117665,-398.116721,-398.16257,9
99409,CNC(=NCC#C)C#N,3.1041,81.26,-0.247,-0.0443,0.2026,0.121745,34.998,-396.898851,-396.888618,-396.887674,-396.935119,9
99410,CNC(=NCC#N)C#N,5.5353,76.15,-0.2627,-0.0592,0.2035,0.111268,33.046,-413.006381,-412.99634,-412.995396,-413.043013,9
99411,CNC(=NCC=O)C#N,5.1645,76.45,-0.2436,-0.051,0.1926,0.121261,34.045,-434.080435,-434.070085,-434.069141,-434.117511,9
99412,CCC(C#C)(C#C)C#C,0.5305,85.7,-0.2646,0.0247,0.2893,0.13054,38.164,-347.439865,-347.429537,-347.428593,-347.474541,9
99413,CCC(C#C)(C#C)C#N,3.8511,80.42,-0.2863,0.0047,0.291,0.120188,36.068,-363.54547,-363.535464,-363.53452,-363.580074,9
99414,CCC(C#C)(C#N)C#N,4.2738,75.5,-0.309,-0.0167,0.2923,0.109747,34.064,-379.648071,-379.638397,-379.637452,-379.682538,9
99415,CCC(C#N)(C#N)C#N,3.9936,70.53,-0.3621,-0.0386,0.3235,0.099164,32.202,-395.746657,-395.737282,-395.736338,-395.780995,9
99416,CNC(C#C)(C#C)C#C,0.8975,82.71,-0.2403,0.0066,0.2469,0.119169,37.454,-363.471295,-363.461097,-363.460152,-363.505853,9
99417,CNC(C#C)(C#C)C#N,4.1372,77.42,-0.2588,-0.0143,0.2445,0.108872,35.341,-379.575737,-379.565885,-379.56494,-379.610171,9
99418,CNC(C#C)(C#N)C#N,4.0804,72.54,-0.2798,-0.0339,0.246,0.098275,33.485,-395.678495,-395.668926,-395.667982,-395.712832,9
99419,CNC(C#N)(C#N)C#N,3.9021,67.53,-0.3004,-0.058,0.2424,0.087665,31.653,-411.775653,-411.766377,-411.765432,-411.809862,9
99420,COC(C#C)(C#C)C#C,1.2203,79.41,-0.2695,-0.0099,0.2596,0.106373,36.459,-383.346839,-383.336778,-383.335834,-383.381359,9
99421,COC(C#C)(C#C)C#N,4.7441,74.06,-0.2903,-0.0312,0.2591,0.096048,34.369,-399.450284,-399.440563,-399.439618,-399.484686,9
99422,COC(C#C)(C#N)C#N,2.8937,69.32,-0.3166,-0.0518,0.2648,0.085405,32.547,-415.55129,-415.541839,-415.540894,-415.585597,9
99423,COC(C#N)(C#N)C#N,3.5093,64.19,-0.3438,-0.0765,0.2673,0.074774,30.739,-431.647153,-431.637986,-431.637042,-431.681345,9
99424,C#CC(CN)(C#C)C#N,3.9759,77.0,-0.2566,0.0061,0.2627,0.109313,35.689,-379.585916,-379.575956,-379.575011,-379.620472,9
99425,C#CC(CN)(C#N)C#N,5.2186,72.14,-0.2716,-0.0123,0.2592,0.09866,33.938,-395.689821,-395.680047,-395.679103,-395.724509,9
99426,C(C(C#N)(C#N)C#N)N,5.1074,67.37,-0.2876,-0.0335,0.2542,0.087601,32.493,-411.789216,-411.779414,-411.77847,-411.825845,9
99427,C#CC(CO)(C#C)C#C,1.7457,78.53,-0.262,0.0253,0.2873,0.106555,37.099,-383.357212,-383.346813,-383.345869,-383.392367,9
99428,C#CC(CO)(C#C)C#N,3.5534,73.45,-0.2818,0.0047,0.2866,0.096186,35.007,-399.462193,-399.452123,-399.451179,-399.49727,9
99429,C#CC(CO)(C#N)C#N,5.6371,68.47,-0.3114,-0.0169,0.2945,0.085739,32.976,-415.565198,-415.555451,-415.554507,-415.600227,9
99430,C(C(C#N)(C#N)C#N)O,4.9482,63.68,-0.3303,-0.04,0.2904,0.075131,31.123,-431.66304,-431.653592,-431.652647,-431.697943,9
99431,CCC(C#C)C#CC#C,0.973,97.35,-0.2452,-0.0165,0.2287,0.131971,36.846,-347.467543,-347.457312,-347.456368,-347.503124,9
99432,CCC(C#C)C#CC#N,5.108,89.78,-0.2816,-0.0433,0.2383,0.121884,34.479,-363.567585,-363.55776,-363.556816,-363.603032,9
99433,CCC(C#N)C#CC#C,3.7035,91.92,-0.2604,-0.0325,0.2279,0.121767,34.686,-363.573808,-363.563966,-363.563022,-363.609201,9
99434,CCC(C#N)C#CC#N,4.9405,84.39,-0.304,-0.0604,0.2436,0.111528,32.474,-379.67167,-379.662196,-379.661252,-379.706936,9
99435,CNC(C#C)C#CC#N,5.3296,86.4,-0.2558,-0.0489,0.2069,0.110702,33.71,-379.599128,-379.589435,-379.588491,-379.634439,9
99436,CNC(C#N)C#CC#C,2.8296,88.75,-0.2595,-0.0387,0.2208,0.110482,33.998,-379.6056,-379.59586,-379.594916,-379.64088,9
99437,CNC(C#N)C#CC#N,4.4954,81.06,-0.2764,-0.0661,0.2103,0.100206,31.827,-395.702815,-395.693428,-395.692484,-395.737994,9
99438,COC(C#C)C#CC#C,1.1379,90.06,-0.2534,-0.033,0.2204,0.107947,35.017,-383.373512,-383.363568,-383.362624,-383.408958,9
99439,COC(C#C)C#CC#N,5.4917,82.89,-0.2889,-0.0573,0.2315,0.097784,32.755,-399.472234,-399.462669,-399.461724,-399.507509,9
99440,COC(C#N)C#CC#C,3.1001,85.52,-0.267,-0.0483,0.2187,0.097561,33.033,-399.47772,-399.468113,-399.467169,-399.512972,9
99441,COC(C#N)C#CC#N,4.8194,77.61,-0.309,-0.0754,0.2336,0.087256,30.899,-415.574166,-415.564902,-415.563958,-415.609314,9
99442,NCC(C#N)C#CC#C,3.7349,88.11,-0.2572,-0.0329,0.2243,0.111117,34.132,-379.615824,-379.606112,-379.605168,-379.651042,9
99443,NCC(C#N)C#CC#N,4.9057,80.72,-0.2737,-0.0607,0.213,0.100813,31.976,-395.713656,-395.704294,-395.70335,-395.748769,9
99444,OCC(C#C)C#CC#C,1.011,90.03,-0.2487,-0.0227,0.226,0.109023,35.123,-383.390139,-383.380366,-383.379422,-383.425247,9
99445,OCC(C#C)C#CC#N,4.3334,82.67,-0.2808,-0.0498,0.2311,0.098804,32.867,-399.489432,-399.480029,-399.479084,-399.524438,9
99446,OCC(C#N)C#CC#C,2.8972,84.59,-0.2638,-0.038,0.2258,0.098625,33.125,-399.495334,-399.48588,-399.484936,-399.530349,9
99447,OCC(C#N)C#CC#N,3.28,77.32,-0.3015,-0.0661,0.2354,0.088269,31.008,-415.592514,-415.583398,-415.582454,-415.627426,9
99448,CCC(C#C)C#CC=O,3.4361,86.88,-0.2673,-0.0629,0.2044,0.131891,35.555,-384.633519,-384.623051,-384.622107,-384.670844,9
99449,CCC(C#N)C#CC=O,2.4231,81.41,-0.2798,-0.0766,0.2032,0.121565,33.546,-400.739091,-400.72898,-400.728036,-400.776056,9
99450,CNC(C#C)C#CC=O,2.3544,82.49,-0.2463,-0.0669,0.1795,0.120776,34.736,-400.66484,-400.654536,-400.653592,-400.701968,9
99451,CNC(C#N)C#CC=O,4.2982,78.03,-0.2689,-0.0798,0.1891,0.110287,32.87,-416.770043,-416.760033,-416.759088,-416.806928,9
99452,COC(C#C)C#CC=O,2.6743,79.67,-0.2734,-0.0704,0.203,0.107867,33.793,-420.538795,-420.528655,-420.527711,-420.575495,9
99453,COC(C#N)C#CC=O,4.3218,74.61,-0.2846,-0.0824,0.2022,0.097332,31.948,-436.642252,-436.632377,-436.631433,-436.678921,9
99454,OCC(C#C)C#CC=O,2.3909,79.87,-0.2716,-0.0687,0.2029,0.108816,33.938,-420.555385,-420.545321,-420.544376,-420.592639,9
99455,OCC(C#N)C#CC=O,3.8119,74.47,-0.2837,-0.082,0.2017,0.098325,32.059,-436.659514,-436.649744,-436.6488,-436.696667,9
99456,CCC(C#C)C(=O)C#C,2.399,81.41,-0.2583,-0.0634,0.1949,0.131311,36.236,-384.635508,-384.625278,-384.624334,-384.67141,9
99457,CCC(C#C)C(=O)C#N,3.4768,76.7,-0.2843,-0.0908,0.1935,0.120761,34.412,-400.73388,-400.723946,-400.723002,-400.769557,9
99458,CCC(C#N)C(=O)C#C,2.6159,76.4,-0.2859,-0.0804,0.2055,0.121007,34.129,-400.741963,-400.732096,-400.731152,-400.777783,9
99459,CNC(C#C)C(=O)C#C,2.5509,78.86,-0.2333,-0.0676,0.1657,0.120188,35.469,-400.669826,-400.65973,-400.658786,-400.705385,9
99460,CNC(C#C)C(=O)C#N,3.7098,73.6,-0.2513,-0.0946,0.1567,0.109548,33.682,-416.768502,-416.758676,-416.757732,-416.803964,9
99461,CNC(C#N)C(=O)C#C,2.7152,73.84,-0.2526,-0.0854,0.1673,0.109792,33.489,-416.775701,-416.765941,-416.764997,-416.811116,9
99462,COC(C#C)C(=O)C#C,1.9132,74.87,-0.2547,-0.071,0.1837,0.10727,34.562,-420.541707,-420.53166,-420.530716,-420.577542,9
99463,COC(C#C)C(=O)C#N,4.0555,69.75,-0.2877,-0.0932,0.1946,0.096602,32.722,-436.640288,-436.630583,-436.629639,-436.675796,9
99464,COC(C#N)C(=O)C#C,3.25,70.06,-0.2883,-0.0821,0.2062,0.096793,32.545,-436.645675,-436.636013,-436.635069,-436.681219,9
99465,OCC(C#C)C(=O)C#C,3.1815,74.06,-0.263,-0.0703,0.1927,0.108131,34.696,-420.556846,-420.546979,-420.546035,-420.59252,9
99466,OCC(C#C)C(=O)C#N,2.7253,68.93,-0.2841,-0.0988,0.1853,0.097465,32.912,-436.655392,-436.645798,-436.644854,-436.690949,9
99467,OCC(C#N)C(=O)C#C,2.0566,69.14,-0.2853,-0.0867,0.1986,0.097686,32.716,-436.662193,-436.652636,-436.651691,-436.697839,9
99468,CCC(C#C)C(=O)C=O,0.8933,75.6,-0.251,-0.0987,0.1523,0.131352,35.216,-421.811013,-421.800798,-421.799854,-421.847134,9
99469,CNC(C#C)C(=O)C=O,1.7954,73.8,-0.2439,-0.0945,0.1494,0.120362,34.44,-437.844227,-437.83414,-437.833196,-437.880245,9
99470,COC(C#C)C(=O)C=O,1.8135,69.06,-0.2504,-0.0992,0.1512,0.107215,33.62,-457.715555,-457.705531,-457.704586,-457.751404,9
99471,OCC(C#C)C(=O)C=O,1.0686,69.19,-0.2579,-0.1079,0.15,0.108316,33.587,-457.731697,-457.721908,-457.720964,-457.767592,9
99472,CCC(=O)C(CO)C#C,3.0427,77.91,-0.2473,-0.0222,0.2251,0.15505,37.654,-423.008962,-422.99821,-422.997266,-423.046246,9
99473,CCC(=O)C(CO)C#N,1.6488,72.99,-0.2682,-0.0389,0.2293,0.144627,35.71,-439.115345,-439.104917,-439.103973,-439.152513,9
99474,CCC(=O)C(NC)C#N,3.8388,76.89,-0.2444,-0.0414,0.203,0.156877,36.398,-419.226914,-419.216293,-419.215348,-419.263693,9
99475,CCC(=O)C(OC)C#C,1.5023,78.63,-0.2383,-0.0293,0.209,0.154249,37.536,-422.994235,-422.983311,-422.982367,-423.031566,9
99476,CCC(=O)C(OC)C#N,3.5667,73.75,-0.2675,-0.0434,0.2241,0.143888,35.559,-439.101044,-439.090465,-439.089521,-439.138151,9
99477,CCC(C#C)C(=N)OC,2.1437,82.55,-0.259,0.0211,0.2801,0.167941,37.839,-403.120776,-403.11015,-403.109206,-403.157036,9
99478,CCC(C#C)C(=O)CC,1.9886,85.22,-0.2417,-0.0155,0.2262,0.178269,39.17,-387.087081,-387.075997,-387.075053,-387.124468,9
99479,CCC(C#C)C(=O)CO,2.7166,78.14,-0.2615,-0.0317,0.2297,0.155259,37.282,-423.009779,-422.999314,-422.99837,-423.046661,9
99480,CCC(C#C)C(=O)NC,2.9873,83.17,-0.2425,0.0312,0.2737,0.168281,38.174,-403.156561,-403.14568,-403.144735,-403.193565,9
99481,CCC(C#C)C(=O)OC,1.4337,78.33,-0.2588,0.0049,0.2637,0.155661,36.989,-423.028853,-423.018133,-423.017189,-423.065852,9
99482,CCC(C#N)C(=N)OC,4.14,77.48,-0.287,0.004,0.291,0.157572,35.798,-419.229427,-419.219108,-419.218164,-419.265774,9
99483,CCC(C#N)C(=O)CC,2.0154,80.29,-0.2651,-0.0326,0.2325,0.167963,37.101,-403.194736,-403.184013,-403.183069,-403.231921,9
99484,CCC(C#N)C(=O)CO,2.9176,73.27,-0.2827,-0.0491,0.2336,0.144768,35.386,-439.115797,-439.105604,-439.10466,-439.152438,9
99485,CCC(C#N)C(=O)NC,0.8344,78.09,-0.2641,0.0134,0.2774,0.15796,36.165,-419.264058,-419.25349,-419.252546,-419.300974,9
99486,CCC(C#N)C(=O)OC,2.8263,73.39,-0.2893,-0.0089,0.2804,0.145309,34.924,-439.136264,-439.125902,-439.124957,-439.173639,9
99487,CNC(=N)C(OC)C#N,4.7715,75.34,-0.2342,-0.0013,0.2329,0.146097,35.652,-435.265573,-435.255165,-435.254221,-435.301799,9
99488,CNC(=O)C(CN)C#N,1.3118,74.4,-0.2528,0.0135,0.2663,0.147228,35.675,-435.305611,-435.295137,-435.294193,-435.342396,9
99489,CNC(=O)C(CO)C#C,4.4126,75.88,-0.2486,0.0248,0.2734,0.145083,36.702,-439.078303,-439.067764,-439.06682,-439.114958,9
99490,CNC(=O)C(CO)C#N,2.1121,70.84,-0.2685,0.0074,0.2759,0.134622,34.807,-455.184646,-455.174367,-455.173423,-455.22132,9
99491,CNC(=O)C(OC)C#C,2.8875,75.98,-0.2389,0.0105,0.2495,0.144314,36.508,-439.063428,-439.052789,-439.051845,-439.099914,9
99492,CNC(=O)C(OC)C#N,5.4533,70.89,-0.26,-0.0093,0.2506,0.133977,34.499,-455.168111,-455.157808,-455.156864,-455.204537,9
99493,CNC(C#C)C(=N)OC,2.1791,79.44,-0.2212,0.0158,0.2369,0.156825,37.071,-419.155455,-419.144975,-419.144031,-419.191437,9
99494,CNC(C#C)C(=O)CO,2.6311,75.1,-0.2389,-0.0372,0.2017,0.144093,36.624,-439.043451,-439.033011,-439.032066,-439.079535,9
99495,CNC(C#C)C(=O)OC,1.4439,75.23,-0.2312,0.0006,0.2318,0.14462,36.182,-439.063278,-439.052733,-439.051789,-439.099703,9
99496,CNC(C#N)C(=N)OC,3.8807,74.46,-0.2403,-0.0024,0.2379,0.146491,35.092,-435.263623,-435.253472,-435.252528,-435.299452,9
99497,CNC(C#N)C(=O)CO,3.9863,70.26,-0.2699,-0.0497,0.2202,0.133555,34.734,-455.147787,-455.137684,-455.13674,-455.183834,9
99498,CNC(C#N)C(=O)NC,3.6065,74.78,-0.2424,-0.0033,0.2391,0.146541,35.653,-435.295301,-435.28474,-435.283796,-435.332153,9
99499,CNC(C#N)C(=O)OC,2.8888,70.31,-0.2505,-0.0184,0.2321,0.134206,34.247,-455.169962,-455.159735,-455.158791,-455.206234,9
99500,COC(=N)C(CN)C#N,3.7683,73.76,-0.2561,0.0105,0.2665,0.147212,35.196,-435.275175,-435.265002,-435.264058,-435.311106,9
99501,COC(=N)C(CO)C#C,0.7603,75.35,-0.2639,0.0219,0.2858,0.145122,36.17,-439.048965,-439.038726,-439.037782,-439.084767,9
99502,COC(=N)C(CO)C#N,2.7618,70.32,-0.2809,0.0045,0.2854,0.134597,34.312,-455.154605,-455.144637,-455.143693,-455.190387,9
99503,COC(=O)C(CN)C#N,2.3687,69.81,-0.2539,-0.009,0.2449,0.134698,34.356,-455.178036,-455.167836,-455.166892,-455.214772,9
99504,COC(=O)C(CO)C#C,2.5125,71.06,-0.264,-0.0006,0.2633,0.132459,35.454,-458.950726,-458.940372,-458.939428,-458.987836,9
99505,COC(=O)C(CO)C#N,2.4115,66.42,-0.2898,-0.0138,0.2761,0.122151,33.439,-475.056958,-475.046995,-475.046051,-475.09366,9
99506,COC(C#C)C(=N)OC,3.2586,76.47,-0.253,0.0093,0.2623,0.143717,36.268,-439.024137,-439.013664,-439.01272,-439.060616,9
99507,COC(C#C)C(=O)CO,2.2779,71.78,-0.2573,-0.0445,0.2129,0.131114,35.774,-458.915821,-458.905439,-458.904495,-458.952207,9
99508,COC(C#C)C(=O)OC,0.7952,72.13,-0.2531,-0.0106,0.2425,0.131609,35.339,-458.93293,-458.922416,-458.921472,-458.969942,9
99509,COC(C#N)C(=N)OC,5.4161,71.17,-0.2855,-0.0084,0.277,0.133446,34.199,-455.132763,-455.122667,-455.121723,-455.168892,9
99510,COC(C#N)C(=O)CO,4.1328,66.82,-0.2829,-0.0527,0.2302,0.120477,33.929,-475.021664,-475.011586,-475.010642,-475.058441,9
99511,COC(C#N)C(=O)OC,3.0093,67.02,-0.2921,-0.0137,0.2784,0.121115,33.384,-475.039666,-475.029514,-475.028569,-475.076182,9
99512,OCC(C#C)C(=O)CO,2.7184,71.14,-0.2671,-0.0387,0.2284,0.132077,35.764,-458.93128,-458.921172,-458.920228,-458.96753,9
99513,CC(C)(C)C(CO)C#C,1.3645,87.47,-0.2607,0.0549,0.3156,0.201369,42.564,-388.258472,-388.247047,-388.246103,-388.294616,9
99514,CC(C)(C)C(CO)C#N,3.3991,81.91,-0.2793,0.0288,0.3081,0.191612,40.184,-404.370647,-404.359737,-404.358793,-404.40623,9
99515,CC(C)(O)C(CO)C#C,2.9571,80.29,-0.2465,0.0435,0.29,0.178606,40.721,-424.193824,-424.183039,-424.182095,-424.228893,9
99516,CC(C)(O)C(CO)C#N,2.7039,74.97,-0.2732,0.0213,0.2944,0.168002,38.957,-440.301584,-440.290979,-440.290034,-440.33677,9
99517,CCC(C#C)C(C)(C)C,0.5262,94.54,-0.2582,0.0536,0.3118,0.225024,43.747,-352.339017,-352.327436,-352.326492,-352.374972,9
99518,CCC(C#C)C(C)(C)O,1.3201,87.41,-0.259,0.055,0.314,0.201237,42.714,-388.270286,-388.258883,-388.257939,-388.305999,9
99519,CCC(C#N)C(C)(C)C,3.8632,89.19,-0.3074,0.0363,0.3438,0.21471,41.694,-368.449136,-368.437855,-368.436911,-368.485114,9
99520,CCC(C#N)C(C)(C)O,3.1903,82.3,-0.2786,0.0282,0.3068,0.191289,40.345,-404.380178,-404.369265,-404.368321,-404.415629,9
99521,CNC(C#N)C(C)(C)C,3.0037,86.3,-0.2463,0.0313,0.2776,0.203561,40.992,-384.486627,-384.475471,-384.474526,-384.522346,9
99522,CNC(C#N)C(C)(C)O,3.96,79.55,-0.2414,0.0336,0.275,0.179697,39.973,-420.416527,-420.405519,-420.404575,-420.452013,9
99523,COC(C#C)C(C)(C)C,0.8655,87.99,-0.2626,0.0376,0.3002,0.200874,42.154,-388.255794,-388.244365,-388.243421,-388.29161,9
99524,COC(C#C)C(C)(C)O,0.5416,80.99,-0.2623,0.0398,0.302,0.176914,41.227,-424.182854,-424.171499,-424.170555,-424.218738,9
99525,COC(C#N)C(C)(C)C,3.2037,82.8,-0.2846,0.0192,0.3038,0.190521,40.178,-404.363548,-404.352423,-404.351479,-404.39931,9
99526,COC(C#N)C(C)(C)O,3.7122,75.84,-0.2823,0.0218,0.304,0.166424,39.326,-440.290954,-440.279813,-440.278869,-440.326938,9
99527,COC(C#C)C(N)=NC,2.1288,81.17,-0.2298,0.0151,0.2449,0.155921,38.207,-419.158997,-419.148232,-419.147288,-419.195058,9
99528,COC(C#N)C(N)=NC,4.1569,76.16,-0.245,-0.0037,0.2413,0.145457,36.34,-435.265376,-435.254888,-435.253944,-435.30139,9
99529,CC(C#C)C(CO)C#C,1.1821,83.14,-0.2585,0.0366,0.2951,0.155379,38.531,-385.817037,-385.806515,-385.805571,-385.852551,9
99530,CC(C#C)C(CO)C#N,3.4414,78.0,-0.2746,0.021,0.2956,0.14499,36.567,-401.924277,-401.914035,-401.913091,-401.959782,9
99531,CC(C#N)C(CN)C#N,6.5906,76.6,-0.2627,0.0106,0.2733,0.147182,35.521,-398.150224,-398.140084,-398.139139,-398.185777,9
99532,CC(C#N)C(CO)C#C,2.9857,78.11,-0.2757,0.0212,0.2969,0.145127,36.44,-401.924789,-401.914606,-401.913662,-401.960207,9
99533,CC(C#N)C(CO)C#N,5.1785,73.02,-0.2998,0.0035,0.3033,0.134654,34.565,-418.029354,-418.019448,-418.018504,-418.064711,9
99534,CCC(C#C)C(C)C#C,0.9215,90.37,-0.2549,0.0461,0.301,0.178387,40.208,-349.894124,-349.883163,-349.882219,-349.930136,9
99535,CCC(C#C)C(C)C#N,4.1676,85.26,-0.2732,0.03,0.3031,0.168175,38.093,-366.002705,-365.992087,-365.991143,-366.038603,9
99536,CCC(C#C)C(N)C#N,3.004,81.93,-0.269,0.0224,0.2914,0.157366,37.614,-382.046845,-382.036352,-382.035408,-382.082567,9
99537,CCC(C#C)C(O)C#C,1.6837,83.52,-0.2574,0.026,0.2834,0.154953,38.828,-385.817784,-385.807095,-385.806151,-385.853462,9
99538,CCC(C#C)C(O)C#N,3.2514,78.27,-0.276,0.0052,0.2811,0.144568,36.818,-401.924499,-401.914172,-401.913228,-401.960041,9
99539,CCC(C#N)C(C)C#C,4.0787,85.25,-0.2723,0.0301,0.3024,0.168234,38.058,-366.002827,-365.992234,-365.99129,-366.038666,9
99540,CCC(C#N)C(C)C#N,6.3248,80.16,-0.325,0.012,0.3371,0.157901,36.051,-382.10863,-382.098364,-382.09742,-382.144358,9
99541,CCC(C#N)C(N)C#C,4.0531,82.11,-0.2582,0.0201,0.2783,0.157263,37.645,-382.044435,-382.033983,-382.033038,-382.080102,9
99542,CCC(C#N)C(N)C#N,6.6403,77.02,-0.2808,0.0001,0.2809,0.146929,35.678,-398.149121,-398.139002,-398.138058,-398.184632,9
99543,CCC(C#N)C(O)C#C,3.4108,78.31,-0.2811,0.0098,0.2909,0.14451,36.867,-401.92677,-401.916373,-401.915429,-401.962465,9
99544,CCC(C#N)C(O)C#N,5.1435,73.34,-0.3166,-0.0121,0.3045,0.134168,34.845,-418.0294,-418.019386,-418.018441,-418.064864,9
99545,CNC(C#C)C(C)C#N,4.1965,82.24,-0.2455,0.0263,0.2718,0.157014,37.341,-382.040285,-382.02977,-382.028826,-382.076086,9
99546,CNC(C#C)C(N)C#N,3.372,78.89,-0.2432,0.0254,0.2686,0.146591,36.649,-398.082079,-398.071746,-398.070801,-398.117718,9
99547,CNC(C#C)C(O)C#N,4.539,75.26,-0.2612,0.015,0.2762,0.133929,35.333,-417.96213,-417.952191,-417.951247,-417.99735,9
99548,CNC(C#N)C(C)C#C,3.2199,82.28,-0.2524,0.0247,0.277,0.156943,37.417,-382.040013,-382.029483,-382.028539,-382.075779,9
99549,CNC(C#N)C(C)C#N,5.8386,77.23,-0.2672,0.0071,0.2743,0.146616,35.41,-398.145556,-398.135351,-398.134407,-398.181228,9
99550,CNC(C#N)C(N)C#C,3.1069,79.14,-0.2539,0.0167,0.2706,0.146321,36.741,-398.08307,-398.072781,-398.071837,-398.118491,9
99551,CNC(C#N)C(N)C#N,5.9343,74.15,-0.2751,-0.0023,0.2729,0.135895,34.811,-414.187235,-414.177252,-414.176308,-414.222554,9
99552,CNC(C#N)C(O)C#C,4.1507,75.12,-0.2552,0.0144,0.2696,0.133591,35.906,-417.961051,-417.9508,-417.949856,-417.996858,9
99553,CNC(C#N)C(O)C#N,2.5112,70.15,-0.2749,-0.004,0.2709,0.123379,33.723,-434.064955,-434.055104,-434.05416,-434.100765,9
99554,COC(C#C)C(C)C#C,1.1748,83.92,-0.259,0.0294,0.2884,0.154545,38.413,-385.808842,-385.798147,-385.797203,-385.844511,9
99555,COC(C#C)C(C)C#N,3.7933,78.57,-0.281,0.0161,0.2971,0.144174,36.418,-401.917161,-401.906776,-401.905832,-401.952845,9
99556,COC(C#C)C(N)C#N,3.2354,75.3,-0.265,0.0161,0.2812,0.133549,35.811,-417.958971,-417.94877,-417.947826,-417.994329,9
99557,COC(C#C)C(O)C#C,2.3064,76.64,-0.2647,0.0255,0.2903,0.131228,36.862,-421.731124,-421.720795,-421.719851,-421.766546,9
99558,COC(C#C)C(O)C#N,4.4984,71.52,-0.2886,0.009,0.2975,0.120919,34.781,-437.837633,-437.827669,-437.826725,-437.872887,9
99559,COC(C#N)C(C)C#C,3.4031,78.64,-0.2755,0.0128,0.2883,0.144125,36.487,-401.915722,-401.90533,-401.904386,-401.951366,9
99560,COC(C#N)C(C)C#N,5.5969,73.61,-0.3053,-0.0047,0.3007,0.133753,34.508,-418.020818,-418.010743,-418.009799,-418.056368,9
99561,COC(C#N)C(N)C#C,2.9467,75.04,-0.2576,0.0065,0.2641,0.133298,35.897,-417.957315,-417.947071,-417.946127,-417.99281,9
99562,COC(C#N)C(N)C#N,2.3637,69.91,-0.2793,-0.01,0.2694,0.122961,33.91,-434.062954,-434.053055,-434.052111,-434.098286,9
99563,COC(C#N)C(O)C#C,4.1812,71.44,-0.2831,0.0063,0.2894,0.120766,34.928,-437.836603,-437.826571,-437.825627,-437.871948,9
99564,COC(C#N)C(O)C#N,2.5086,66.45,-0.3151,-0.0114,0.3038,0.110403,32.902,-453.940942,-453.931272,-453.930328,-453.976105,9
99565,NC(C#C)C(CO)C#N,2.906,74.79,-0.2627,0.0134,0.2761,0.134033,36.165,-417.965218,-417.955106,-417.954162,-418.000586,9
99566,NC(C#N)C(CO)C#C,3.6211,74.76,-0.2689,0.0133,0.2822,0.134259,36.094,-417.966614,-417.95649,-417.955546,-418.001896,9
99567,NC(C#N)C(CO)C#N,4.5137,69.79,-0.291,-0.0021,0.2889,0.12374,34.151,-434.07331,-434.063478,-434.062534,-434.108659,9
99568,NCC(C#N)C(N)C#N,5.7829,73.38,-0.2583,0.0044,0.2627,0.136338,35.071,-414.194326,-414.184284,-414.18334,-414.229808,9
99569,NCC(C#N)C(O)C#N,5.2636,69.79,-0.2639,-0.0125,0.2514,0.123492,34.287,-434.070996,-434.061114,-434.06017,-434.106324,9
99570,OCC(C#C)C(O)C#C,0.7024,76.33,-0.2585,0.0176,0.2761,0.131662,37.367,-421.7395,-421.729113,-421.728168,-421.774957,9
99571,OCC(C#C)C(O)C#N,3.3216,71.14,-0.2768,-0.0028,0.274,0.121302,35.302,-437.84395,-437.833954,-437.83301,-437.879209,9
99572,OCC(C#N)C(O)C#C,2.8116,71.09,-0.279,0.0037,0.2827,0.121259,35.396,-437.847598,-437.837544,-437.836599,-437.883015,9
99573,OCC(C#N)C(O)C#N,3.7268,66.25,-0.3003,-0.0184,0.2819,0.110842,33.409,-453.949611,-453.939917,-453.938973,-453.98484,9
99574,CC(C=O)C(CO)C#C,1.1531,78.14,-0.251,-0.0272,0.2238,0.155099,37.512,-422.995452,-422.98478,-422.983836,-423.032039,9
99575,CC(C=O)C(CO)C#N,3.9513,72.97,-0.2651,-0.0427,0.2225,0.144625,35.611,-439.101105,-439.09069,-439.089746,-439.137872,9
99576,CCC(C#C)C(C)C=O,2.8586,85.36,-0.2456,-0.0202,0.2254,0.178133,39.13,-387.073082,-387.06201,-387.061066,-387.110027,9
99577,CCC(C#C)C(O)C=O,1.8944,78.49,-0.2635,-0.0405,0.2229,0.155481,36.995,-423.004692,-422.994423,-422.993479,-423.040245,9
99578,CCC(C#C)N(C)C=O,3.6443,82.85,-0.2477,0.0217,0.2694,0.167968,37.669,-403.140518,-403.129839,-403.128894,-403.176784,9
99579,CCC(C#N)C(C)C=O,5.2363,80.11,-0.2604,-0.0367,0.2236,0.167816,37.095,-403.180001,-403.16923,-403.168286,-403.217106,9
99580,CCC(C#N)C(O)C=O,1.9975,73.37,-0.2882,-0.0553,0.2329,0.145077,34.998,-439.111678,-439.10172,-439.100776,-439.147159,9
99581,CCC(C#N)N(C)C=O,3.7967,77.74,-0.2662,0.0039,0.2701,0.157683,35.644,-419.246275,-419.235957,-419.235013,-419.2823,9
99582,CN(C=O)C(CN)C#N,4.0056,74.25,-0.2608,0.0055,0.2663,0.146956,35.156,-435.288277,-435.278061,-435.277116,-435.324242,9
99583,CN(C=O)C(CO)C#C,3.4582,75.37,-0.2449,0.0191,0.264,0.14458,36.243,-439.05807,-439.047673,-439.046729,-439.094077,9
99584,CN(C=O)C(CO)C#N,5.9896,70.6,-0.2544,0.0123,0.2666,0.133815,34.486,-455.162072,-455.151847,-455.150902,-455.19799,9
99585,CNC(C#N)C(C)C=O,4.679,77.28,-0.2595,-0.0379,0.2216,0.156675,36.392,-419.216522,-419.205908,-419.204964,-419.253079,9
99586,CNC(C#N)C(O)C=O,3.2433,70.63,-0.2594,-0.0514,0.208,0.134016,34.118,-455.147806,-455.138011,-455.137067,-455.182929,9
99587,COC(C#C)C(C)C=O,3.03,78.8,-0.2503,-0.0257,0.2246,0.154168,37.43,-422.986616,-422.975796,-422.974852,-423.023267,9
99588,COC(C#C)C(O)C=O,3.0366,72.03,-0.2651,-0.0374,0.2276,0.13107,35.517,-458.913128,-458.902952,-458.902008,-458.948639,9
99589,COC(C#N)C(C)C=O,4.8805,73.75,-0.2647,-0.0422,0.2225,0.14371,35.521,-439.091295,-439.080758,-439.079814,-439.12801,9
99590,COC(C#N)C(O)C=O,4.1067,66.86,-0.2892,-0.0532,0.2359,0.120639,33.583,-475.018274,-475.008404,-475.007459,-475.053691,9
99591,OCC(C#C)C(O)C=O,1.8471,71.26,-0.2637,-0.042,0.2217,0.131858,35.812,-458.923148,-458.913011,-458.912067,-458.958673,9
99592,OCC(C#N)C(O)C=O,3.0014,66.19,-0.2898,-0.0568,0.2331,0.121421,33.821,-475.030022,-475.020194,-475.01925,-475.06546,9
99593,CC1(CC1)C(CO)C#C,1.5327,83.92,-0.2544,0.0496,0.304,0.179998,38.448,-387.040765,-387.030569,-387.029625,-387.075559,9
99594,CC1(CC1)C(CO)C#N,3.2886,78.85,-0.2745,0.028,0.3025,0.169738,36.311,-403.149999,-403.14011,-403.139166,-403.184878,9
99595,CC1(CN1)C(CO)C#C,3.371,80.86,-0.244,0.0464,0.2904,0.169353,36.763,-403.086607,-403.076888,-403.075944,-403.121019,9
99596,CC1(CN1)C(CO)C#N,3.4883,75.41,-0.2606,0.0259,0.2865,0.158445,35.412,-419.192259,-419.182493,-419.181549,-419.227189,9
99597,CC1(CO1)C(CO)C#C,2.8716,77.0,-0.2538,0.042,0.2959,0.15622,36.472,-422.968736,-422.958937,-422.957993,-423.00335,9
99598,CC1(CO1)C(CO)C#N,2.036,71.79,-0.282,0.0196,0.3016,0.145481,34.784,-439.074439,-439.064699,-439.063755,-439.109527,9
99599,CCC(C#C)C1(C)CC1,0.5215,91.34,-0.2585,0.0525,0.311,0.203183,39.846,-351.119188,-351.108644,-351.107699,-351.154375,9
99600,CCC(C#C)C1(C)CO1,1.2034,83.88,-0.2567,0.0493,0.306,0.17903,38.255,-387.044674,-387.034313,-387.033369,-387.080128,9
99601,CCC(C#C)C1(O)CC1,0.9773,84.42,-0.2501,0.0442,0.2943,0.179526,38.517,-387.046487,-387.03629,-387.035346,-387.081368,9
99602,CCC(C#N)C1(C)CC1,3.8798,86.08,-0.2857,0.0349,0.3207,0.19295,37.756,-367.22873,-367.218523,-367.217579,-367.263821,9
99603,CCC(C#N)C1(C)CN1,3.3009,82.42,-0.2528,0.0248,0.2776,0.18167,36.832,-383.268982,-383.258906,-383.257962,-383.304251,9
99604,CCC(C#N)C1(C)CO1,2.221,78.8,-0.2806,0.0307,0.3113,0.168713,36.194,-403.153113,-403.143065,-403.142121,-403.188592,9
99605,CCC(C#N)C1(O)CC1,4.9342,79.2,-0.276,0.0334,0.3094,0.169041,36.646,-403.152086,-403.142118,-403.141174,-403.187054,9
99606,CNC(C#N)C1(C)CC1,3.0747,83.16,-0.2463,0.0308,0.2771,0.181763,37.076,-383.263514,-383.253389,-383.252444,-383.298572,9
99607,CNC(C#N)C1(C)CN1,2.5068,79.65,-0.252,0.0209,0.2729,0.170473,36.173,-399.305593,-399.295637,-399.294692,-399.340482,9
99608,CNC(C#N)C1(C)CO1,3.2569,75.93,-0.2504,0.0266,0.277,0.157699,35.412,-419.189164,-419.179306,-419.178361,-419.224066,9
99609,CNC(C#N)C1(N)CC1,3.3631,79.76,-0.2346,0.0349,0.2694,0.170647,36.778,-399.309539,-399.299489,-399.298545,-399.344441,9
99610,CNC(C#N)C1(O)CC1,4.1014,76.21,-0.2528,0.0283,0.2811,0.158186,35.684,-419.187693,-419.177892,-419.176948,-419.222718,9
99611,COC(C#C)C1(C)CC1,1.3672,84.54,-0.2519,0.0394,0.2914,0.179065,38.22,-387.02956,-387.019244,-387.0183,-387.06452,9
99612,COC(C#C)C1(C)CN1,2.2958,81.32,-0.2383,0.0276,0.2659,0.168184,37.14,-403.076228,-403.066083,-403.065139,-403.111204,9
99613,COC(C#C)C1(C)CO1,1.5468,77.65,-0.263,0.0289,0.2919,0.154979,36.598,-422.956625,-422.946445,-422.9455,-422.99186,9
99614,COC(C#C)C1(O)CC1,1.8868,78.06,-0.2464,0.0335,0.2798,0.155482,36.884,-422.957743,-422.947735,-422.946791,-422.99261,9
99615,COC(C#N)C1(C)CC1,3.2265,79.89,-0.2836,0.0191,0.3027,0.168796,36.207,-403.140242,-403.130198,-403.129254,-403.175283,9
99616,COC(C#N)C1(C)CN1,2.5214,76.33,-0.2543,0.0078,0.2621,0.157794,35.185,-419.182512,-419.172676,-419.171732,-419.217374,9
99617,COC(C#N)C1(C)CO1,4.1238,72.59,-0.2835,0.009,0.2924,0.144535,34.673,-439.062766,-439.052877,-439.051933,-439.097965,9
99618,COC(C#N)C1(N)CC1,4.2299,76.59,-0.2363,0.0226,0.2589,0.157552,36.021,-419.18197,-419.171969,-419.171024,-419.216964,9
99619,COC(C#N)C1(O)CC1,4.0828,73.06,-0.2667,0.0144,0.2811,0.145092,34.917,-439.064459,-439.054762,-439.053818,-439.099223,9
99620,OCC(C#C)C1(O)CC1,1.9068,77.14,-0.2478,0.0358,0.2835,0.15642,37.02,-422.96867,-422.958818,-422.957874,-423.00325,9
99621,OCC(C#N)C1(O)CC1,2.4893,71.92,-0.2679,0.021,0.2889,0.145974,35.099,-439.076185,-439.066604,-439.06566,-439.110752,9
99622,CC1CC1C(CO)C#C,1.546,85.07,-0.2551,0.0454,0.3005,0.180282,37.987,-387.040384,-387.03012,-387.029176,-387.07581,9
99623,CC1CC1C(CO)C#N,3.6355,79.71,-0.2769,0.0282,0.305,0.169896,36.03,-403.148676,-403.138687,-403.137743,-403.184119,9
99624,CC1CN1C(CN)C#N,4.0982,80.38,-0.2432,0.0314,0.2747,0.170718,36.007,-399.300788,-399.290926,-399.289982,-399.335596,9
99625,CC1CN1C(CO)C#C,2.4375,81.63,-0.2359,0.0415,0.2774,0.168562,36.783,-403.072737,-403.062807,-403.061863,-403.107917,9
99626,CC1CN1C(CO)C#N,4.1255,76.39,-0.254,0.0236,0.2776,0.158137,34.868,-419.18049,-419.170833,-419.169889,-419.215529,9
99627,CC1NC1C(CO)C#C,1.7926,81.22,-0.2443,0.0435,0.2879,0.168999,37.037,-403.080067,-403.069958,-403.069014,-403.115552,9
99628,CC1NC1C(CO)C#N,4.3914,75.99,-0.261,0.0278,0.2888,0.158641,35.085,-419.18854,-419.178724,-419.17778,-419.223965,9
99629,CC1OC1C(CO)C#C,1.5934,77.47,-0.2605,0.0377,0.2982,0.156099,36.313,-422.963459,-422.953423,-422.952479,-422.999024,9
99630,CC1OC1C(CO)C#N,3.4337,72.35,-0.281,0.0206,0.3016,0.145691,34.407,-439.071005,-439.061239,-439.060295,-439.106533,9
99631,CCC(C#C)C1CC1C,0.5641,91.82,-0.2557,0.0548,0.3105,0.203323,39.598,-351.117778,-351.107094,-351.10615,-351.153627,9
99632,CCC(C#C)C1CC1O,1.3095,84.54,-0.2556,0.0486,0.3042,0.18,38.038,-387.042285,-387.032055,-387.031111,-387.077698,9
99633,CCC(C#C)C1CN1C,1.3069,88.62,-0.2248,0.049,0.2737,0.19159,38.563,-367.14856,-367.138064,-367.13712,-367.184163,9
99634,CCC(C#C)C1OC1C,1.222,84.81,-0.2587,0.0478,0.3065,0.179199,38.005,-387.045653,-387.035145,-387.0342,-387.081693,9
99635,CCC(C#C)N1CC1C,1.1966,88.72,-0.2266,0.049,0.2756,0.191325,38.726,-367.149705,-367.139271,-367.138327,-367.185009,9
99636,CCC(C#N)C1CC1C,3.8788,86.61,-0.2835,0.0368,0.3203,0.193146,37.48,-367.227346,-367.217018,-367.216074,-367.263085,9
99637,CCC(C#N)C1CC1O,5.1817,79.71,-0.2712,0.0436,0.3148,0.169506,36.197,-403.149643,-403.139642,-403.138698,-403.185087,9
99638,CCC(C#N)C1CN1C,4.1335,83.45,-0.2386,0.0302,0.2688,0.181336,36.483,-383.25706,-383.246913,-383.245969,-383.292568,9
99639,CCC(C#N)C1NC1C,3.5083,83.36,-0.2625,0.0372,0.2997,0.181797,36.645,-383.27139,-383.261156,-383.260212,-383.30728,9
99640,CCC(C#N)C1OC1C,2.332,79.74,-0.2799,0.0284,0.3083,0.168898,35.956,-403.153731,-403.143567,-403.142623,-403.189647,9
99641,CCC(C#N)N1CC1C,4.0743,83.5,-0.245,0.0304,0.2754,0.18106,36.663,-383.25814,-383.248051,-383.247107,-383.293328,9
99642,CN1CC1C(CO)C#C,1.3556,82.11,-0.231,0.0407,0.2716,0.168488,36.98,-403.070889,-403.060801,-403.059857,-403.106134,9
99643,CN1CC1C(CO)C#N,2.6194,76.86,-0.2459,0.023,0.2689,0.158096,35.028,-419.178232,-419.168428,-419.167484,-419.213455,9
99644,CNC(C#N)C1CC1C,3.0833,83.69,-0.2448,0.0319,0.2768,0.181895,36.831,-383.261468,-383.251209,-383.250265,-383.297286,9
99645,CNC(C#N)C1CC1O,1.5427,76.56,-0.2395,0.0173,0.2569,0.159341,34.515,-419.185583,-419.17618,-419.175236,-419.220151,9
99646,CNC(C#N)C1CN1C,3.3121,80.43,-0.2383,0.0241,0.2624,0.170093,35.83,-399.290535,-399.280466,-399.279522,-399.326047,9
99647,CNC(C#N)C1NC1C,2.7726,80.2,-0.2452,0.0306,0.2758,0.170515,36.0,-399.303984,-399.293865,-399.292921,-399.339624,9
99648,CNC(C#N)C1OC1C,3.798,77.1,-0.25,0.0245,0.2745,0.158043,35.048,-419.18646,-419.176631,-419.175686,-419.221479,9
99649,COC(C#C)C1CC1C,0.9262,85.34,-0.26,0.0385,0.2985,0.179398,37.871,-387.029369,-387.018937,-387.017993,-387.065124,9
99650,COC(C#C)C1CC1O,2.4537,78.14,-0.2286,0.0246,0.2532,0.156561,35.983,-422.953674,-422.943944,-422.943,-422.988389,9
99651,COC(C#C)C1CN1C,1.8113,82.09,-0.228,0.0298,0.2578,0.167602,36.865,-403.05893,-403.04867,-403.047726,-403.094459,9
99652,COC(C#C)C1NC1C,1.7838,82.55,-0.2416,0.0365,0.2781,0.168142,36.896,-403.068298,-403.058043,-403.057099,-403.103975,9
99653,COC(C#C)C1OC1C,2.4173,78.77,-0.2584,0.0311,0.2895,0.155257,36.168,-422.951348,-422.94115,-422.940206,-422.98714,9
99654,COC(C#N)C1CC1C,3.3003,80.28,-0.2826,0.0192,0.3018,0.169095,35.876,-403.136905,-403.126805,-403.125861,-403.172519,9
99655,COC(C#N)C1CC1O,4.6057,73.3,-0.275,0.0226,0.2977,0.145537,34.559,-439.059414,-439.049645,-439.0487,-439.09477,9
99656,COC(C#N)C1CN1C,3.3116,77.28,-0.2367,0.0106,0.2473,0.157436,34.806,-419.16557,-419.1557,-419.154756,-419.200817,9
99657,COC(C#N)C1NC1C,4.2587,76.4,-0.2615,0.0194,0.2809,0.157633,35.047,-419.176411,-419.166408,-419.165464,-419.212157,9
99658,COC(C#N)C1OC1C,3.9305,72.53,-0.2805,0.0082,0.2887,0.144832,34.297,-439.058171,-439.048261,-439.047317,-439.093831,9
99659,OCC(C#C)C1CC1O,2.426,77.82,-0.2529,0.05,0.3029,0.156686,36.689,-422.963011,-422.953065,-422.952121,-422.99819,9
99660,OCC(C#N)C1CC1O,4.8007,72.55,-0.2741,0.0333,0.3074,0.146316,34.713,-439.071379,-439.061724,-439.06078,-439.106553,9
99661,CCC(C#C)C1CCC1,0.6164,92.02,-0.2556,0.0556,0.3112,0.204403,37.938,-351.119717,-351.109551,-351.108607,-351.155103,9
99662,CCC(C#C)C1CCO1,1.4573,83.95,-0.2432,0.0526,0.2958,0.180765,36.048,-387.042341,-387.032429,-387.031485,-387.077644,9
99663,CCC(C#C)C1COC1,1.7356,84.11,-0.2456,0.0476,0.2932,0.180639,36.06,-387.037314,-387.027265,-387.02632,-387.073295,9
99664,CCC(C#N)C1CCC1,3.9789,86.73,-0.2994,0.0375,0.3369,0.194288,35.807,-367.229096,-367.2193,-367.218356,-367.264307,9
99665,CCC(C#N)C1CCO1,3.7371,78.86,-0.2597,0.0347,0.2944,0.170523,33.978,-403.15148,-403.141894,-403.14095,-403.186725,9
99666,CCC(C#N)C1COC1,3.3619,78.92,-0.2584,0.0289,0.2873,0.170411,33.979,-403.145375,-403.135663,-403.134719,-403.181386,9
99667,CCC(C#N)N1CCC1,3.203,83.24,-0.2349,0.033,0.2679,0.182575,34.921,-383.265024,-383.255341,-383.254396,-383.300035,9
99668,CNC(C#N)C1CCC1,3.1439,83.76,-0.2465,0.0302,0.2767,0.182948,35.204,-383.264327,-383.25456,-383.253616,-383.299637,9
99669,CNC(C#N)C1CCO1,2.8302,75.61,-0.2456,0.0295,0.2751,0.159464,33.253,-419.187347,-419.177921,-419.176977,-419.222284,9
99670,CNC(C#N)C1COC1,2.7759,76.01,-0.2555,0.0212,0.2767,0.159261,33.305,-419.181062,-419.171493,-419.170549,-419.216587,9
99671,COC(C#C)C1CCC1,1.4307,85.23,-0.2475,0.0391,0.2866,0.180387,36.285,-387.027224,-387.017277,-387.016332,-387.062644,9
99672,COC(C#C)C1CCO1,1.4755,78.09,-0.2468,0.0305,0.2773,0.156637,34.516,-422.952609,-422.942829,-422.941885,-422.988111,9
99673,COC(C#C)C1COC1,0.883,77.36,-0.2496,0.0305,0.28,0.156585,34.431,-422.944499,-422.934756,-422.933812,-422.979927,9
99674,COC(C#N)C1CCC1,3.3337,80.29,-0.2841,0.0168,0.3009,0.170124,34.266,-403.139592,-403.12996,-403.129016,-403.174843,9
99675,COC(C#N)C1CCO1,4.7509,72.85,-0.2644,0.0104,0.2748,0.146289,32.556,-439.058868,-439.049403,-439.048458,-439.094276,9
99676,COC(C#N)C1COC1,2.4955,72.48,-0.2603,0.0079,0.2682,0.146395,32.391,-439.055946,-439.046509,-439.045565,-439.091362,9
99677,NCC(C#N)N1CCC1,3.4237,79.7,-0.2368,0.0301,0.2668,0.172053,34.246,-399.307281,-399.297815,-399.296871,-399.341988,9
99678,OCC(C#C)C1CCC1,1.577,84.74,-0.2566,0.045,0.3016,0.181402,36.314,-387.042326,-387.032558,-387.031614,-387.077372,9
99679,OCC(C#C)C1CCO1,2.4077,76.5,-0.2487,0.0412,0.2898,0.157587,34.55,-422.964636,-422.95506,-422.954116,-422.999714,9
99680,OCC(C#C)C1COC1,1.8927,76.92,-0.2505,0.0358,0.2862,0.157621,34.455,-422.959302,-422.949659,-422.948715,-422.994817,9
99681,OCC(C#N)C1CCC1,3.419,79.45,-0.2794,0.0274,0.3068,0.171059,34.348,-403.150416,-403.140941,-403.139997,-403.185422,9
99682,OCC(C#N)C1CCO1,3.3875,71.44,-0.265,0.0241,0.2891,0.147222,32.605,-439.072535,-439.063237,-439.062293,-439.107595,9
99683,OCC(C#N)C1COC1,2.3623,71.76,-0.2627,0.0173,0.2799,0.14716,32.539,-439.066115,-439.056729,-439.055785,-439.101808,9
99684,OCC(C#N)N1CCC1,4.2154,75.78,-0.241,0.0302,0.2712,0.159388,33.419,-419.183735,-419.17439,-419.173446,-419.218516,9
99685,CC#CC(CO)C#CC,2.0142,89.73,-0.241,0.0399,0.2809,0.1556,38.251,-385.838744,-385.82719,-385.826245,-385.878725,9
99686,CCC(C#CC)C#CC,0.297,97.01,-0.2375,0.0479,0.2854,0.178636,39.866,-349.915044,-349.903052,-349.902108,-349.955667,9
99687,CC#CC(C#CC)OC,1.3451,90.61,-0.2447,0.0224,0.2671,0.15452,38.145,-385.823291,-385.811564,-385.81062,-385.863782,9
99688,CC#CC(C[NH3+])C([O-])=O,6.1326,77.28,-0.2437,0.0269,0.2706,0.146435,35.172,-439.094793,-439.084628,-439.083684,-439.131657,9
99689,CC#CC(CO)C(C)=O,3.7692,81.18,-0.2417,-0.027,0.2147,0.155579,37.27,-423.023697,-423.012765,-423.011821,-423.061822,9
99690,CC#CC(CO)C(N)=O,3.9777,77.56,-0.2357,0.0359,0.2716,0.145152,37.096,-439.089807,-439.079006,-439.078062,-439.127763,9
99691,CCC(C#CC)C(C)=O,2.7752,88.08,-0.2336,-0.012,0.2216,0.178006,39.374,-387.098015,-387.086328,-387.085384,-387.137787,9
99692,CCC(C#CC)C(N)=O,3.9029,84.86,-0.2348,0.0346,0.2694,0.168284,38.735,-403.171942,-403.160672,-403.159727,-403.210231,9
99693,C[NH2+]C(C#CC)C([O-])=O,5.129,78.06,-0.2438,0.0102,0.254,0.14553,35.426,-439.085864,-439.075377,-439.074432,-439.123817,9
99694,COC(C#CC)C(C)=O,1.9319,82.32,-0.2315,-0.0241,0.2074,0.153942,37.802,-423.006253,-422.994671,-422.993727,-423.04661,9
99695,COC(C#CC)C(N)=O,2.7514,78.41,-0.2319,0.0157,0.2475,0.144186,37.156,-439.079872,-439.068809,-439.067865,-439.118496,9
99696,CC#CC(CO)C(C)C,1.5112,90.71,-0.2425,0.059,0.3015,0.202216,41.63,-388.272552,-388.260525,-388.259581,-388.311641,9
99697,CC#CC(CO)C(C)O,2.7771,84.16,-0.2389,0.0531,0.292,0.179742,39.492,-424.203953,-424.192781,-424.191837,-424.241417,9
99698,CCC(C#CC)C(C)C,0.2648,98.53,-0.2406,0.0615,0.3022,0.225621,42.874,-352.350371,-352.338168,-352.337224,-352.389964,9
99699,CCC(C#CC)C(C)O,1.7274,90.77,-0.247,0.0505,0.2975,0.202373,41.433,-388.280531,-388.268755,-388.267811,-388.318476,9
99700,COC(C#CC)C(C)C,1.4315,91.59,-0.2472,0.0452,0.2924,0.20178,41.17,-388.266429,-388.254507,-388.253563,-388.304777,9
99701,COC(C#CC)C(C)O,1.7342,84.76,-0.244,0.0433,0.2873,0.17787,40.172,-424.189963,-424.17817,-424.177226,-424.228575,9
99702,CC#CC(CO)C1CC1,1.7934,87.99,-0.2407,0.0584,0.2991,0.180631,37.634,-387.04932,-387.038649,-387.037705,-387.086731,9
99703,CC#CC(CO)C1CN1,2.1941,84.45,-0.2443,0.0505,0.2949,0.169842,36.418,-403.090615,-403.08023,-403.079286,-403.12771,9
99704,CC#CC(CO)C1CO1,3.3197,81.02,-0.2454,0.0482,0.2935,0.156962,35.586,-422.973887,-422.963605,-422.962661,-423.01183,9
99705,CC#CC(CO)N1CC1,1.6746,83.78,-0.2382,0.0479,0.2861,0.168826,36.487,-403.082417,-403.071926,-403.070982,-403.12013,9
99706,CCC(C#CC)C1CC1,0.2539,95.21,-0.2396,0.0605,0.3001,0.203626,39.123,-351.127401,-351.116326,-351.115381,-351.165196,9
99707,CCC(C#CC)C1CO1,1.6063,87.63,-0.2429,0.0572,0.3001,0.179846,37.247,-387.047517,-387.036736,-387.035792,-387.085159,9
99708,CCC(C#CC)N1CC1,0.9949,92.3,-0.2295,0.0536,0.2831,0.191678,38.145,-367.159123,-367.148253,-367.147309,-367.196951,9
99709,COC(C#CC)C1CC1,1.0238,88.66,-0.2403,0.0483,0.2886,0.179545,37.495,-387.037127,-387.026312,-387.025368,-387.074736,9
99710,COC(C#CC)C1CN1,3.2284,84.11,-0.2396,0.034,0.2736,0.168773,36.237,-403.080681,-403.070155,-403.069211,-403.117656,9
99711,COC(C#CC)C1CO1,1.5233,81.47,-0.2515,0.0353,0.2868,0.155676,35.694,-422.960253,-422.949655,-422.948711,-422.997903,9
99712,CC(=O)C(CO)C(=O)C,3.2832,72.54,-0.2547,-0.0384,0.2162,0.155203,36.721,-460.200588,-460.190051,-460.189106,-460.237054,9
99713,CC(=O)C(CO)C(N)=O,4.2017,68.84,-0.2554,-0.0276,0.2278,0.145102,36.283,-476.273326,-476.263028,-476.262084,-476.309502,9
99714,CCC(C(=O)C)C(=O)C,3.9713,79.5,-0.2438,-0.0262,0.2176,0.177856,38.79,-424.275057,-424.263818,-424.262874,-424.312522,9
99715,CCC(C(C)=O)C(N)=O,4.806,75.78,-0.244,-0.0124,0.2315,0.167674,38.383,-440.347153,-440.33616,-440.335216,-440.384407,9
99716,CCC(C(N)=[NH2+])C([O-])=O,0.3966,76.89,-0.1859,0.0452,0.2311,0.156035,39.069,-456.409015,-456.397254,-456.39631,-456.449564,9
99717,CCC(C(=O)N)C(=O)N,3.4673,72.21,-0.2393,0.0111,0.2504,0.158588,37.032,-456.424323,-456.413969,-456.413024,-456.46027,9
99718,CCN(C(=N)C)C(=O)C,1.442,82.43,-0.2435,-0.0071,0.2364,0.181333,37.481,-420.452699,-420.442447,-420.441503,-420.488311,9
99719,CCN(C(=N)C)C(=O)N,3.66,78.43,-0.2391,0.0063,0.2455,0.170795,36.728,-436.524812,-436.514894,-436.513949,-436.559832,9
99720,CCN(C(=O)C)C(=O)C,5.833,77.37,-0.234,-0.0168,0.2172,0.168024,37.179,-440.339821,-440.329455,-440.328511,-440.375495,9
99721,CCN(C(=O)C)C(=O)N,2.2169,73.71,-0.2627,-0.0076,0.2551,0.158389,36.036,-456.428963,-456.419079,-456.418135,-456.463916,9
99722,CCN(C(=O)N)C(=O)N,3.0796,70.0,-0.2578,0.0194,0.2772,0.14786,35.629,-472.494445,-472.484717,-472.483773,-472.529384,9
99723,CC(=O)C(C(=O)C)NC,1.4651,77.1,-0.2259,-0.0387,0.1872,0.166895,37.879,-440.315383,-440.304404,-440.30346,-440.352644,9
99724,CNC(C(C)=O)C(N)=O,2.1396,73.79,-0.2304,-0.0247,0.2058,0.15728,36.758,-456.393471,-456.383058,-456.382114,-456.429781,9
99725,CNC(C(N)=[NH2+])C([O-])=O,0.6101,72.42,-0.1835,0.0411,0.2245,0.144837,38.25,-472.447118,-472.435447,-472.434503,-472.487965,9
99726,CNC(C(=O)N)C(=O)N,1.723,69.75,-0.2329,0.0116,0.2445,0.147989,35.384,-472.471036,-472.461348,-472.460404,-472.50602,9
99727,C[NH2+]C(C(N)=O)C([O-])=O,5.4682,66.12,-0.2383,0.003,0.2413,0.135132,32.619,-492.340558,-492.331489,-492.330545,-492.374758,9
99728,CC(=O)C(C(=O)C)OC,3.7312,72.62,-0.2388,-0.0283,0.2104,0.153588,37.339,-460.187065,-460.175986,-460.175042,-460.224522,9
99729,COC(C(C)=O)C(N)=O,1.6339,70.32,-0.2429,-0.0329,0.2099,0.144467,35.932,-476.264931,-476.254774,-476.25383,-476.30053,9
99730,COC(C(N)=[NH2+])C([O-])=O,0.9601,69.84,-0.179,0.0453,0.2243,0.132231,37.448,-492.321846,-492.310343,-492.309399,-492.362043,9
99731,COC(C(=O)N)C(=O)N,5.7723,66.77,-0.2389,-0.0018,0.2371,0.134248,35.442,-492.324012,-492.314075,-492.313131,-492.35932,9
99732,NC(=[NH2+])C(CO)C([O-])=O,1.9894,70.06,-0.1914,0.0455,0.2369,0.132604,37.787,-492.329865,-492.318383,-492.317439,-492.370441,9
99733,C(C(C(=O)N)C(=O)N)O,3.127,65.8,-0.2462,0.015,0.2611,0.136062,34.54,-492.350361,-492.341026,-492.340082,-492.38513,9
99734,NC(=O)C(C[NH3+])C([O-])=O,3.5551,65.26,-0.2503,0.0088,0.2591,0.136861,32.833,-492.355126,-492.346205,-492.345261,-492.389797,9
99735,CC(C)C(C[NH3+])C([O-])=O,5.9524,78.51,-0.2475,0.0269,0.2744,0.193941,37.986,-441.527698,-441.51752,-441.516576,-441.562747,9
99736,CC(C)C(CO)C(C)=O,1.7175,81.95,-0.2386,-0.0137,0.225,0.202299,40.893,-425.448105,-425.436671,-425.435727,-425.484887,9
99737,CC(C)C(CO)C(N)=O,2.222,78.55,-0.2421,0.0322,0.2743,0.191946,40.61,-441.520611,-441.509253,-441.508309,-441.557447,9
99738,CC([NH3+])C(CO)C([O-])=O,6.5544,71.59,-0.2541,0.016,0.2701,0.171097,35.692,-477.45991,-477.450386,-477.449442,-477.494357,9
99739,CC(O)C(C[NH3+])C([O-])=O,6.4044,71.58,-0.2527,0.0145,0.2672,0.170907,35.796,-477.461886,-477.452282,-477.451337,-477.496565,9
99740,CC(O)C(CO)C(C)=O,2.8091,75.01,-0.2545,-0.0314,0.2231,0.180057,38.335,-461.382786,-461.372173,-461.371229,-461.418846,9
99741,CC(O)C(CO)C(N)=O,1.6715,71.32,-0.2439,0.0245,0.2684,0.169254,38.757,-477.452193,-477.44147,-477.440526,-477.488094,9
99742,CCC(C(C)C)C(C)=O,2.366,89.23,-0.2371,-0.009,0.2282,0.225324,42.341,-389.527904,-389.516134,-389.51519,-389.565182,9
99743,CCC(C(C)C)C(N)=O,3.2335,85.35,-0.2392,0.0344,0.2737,0.215288,41.912,-405.599918,-405.58828,-405.587336,-405.636861,9
99744,CCC(C(C)[NH3+])C([O-])=O,14.078,82.62,-0.169,-0.0239,0.1451,0.192323,39.317,-441.458802,-441.447882,-441.446938,-441.495209,9
99745,CCC(C(C)O)C(C)=O,1.9204,82.25,-0.2399,-0.0123,0.2276,0.201756,41.165,-425.45512,-425.443568,-425.442623,-425.492218,9
99746,CCC(C(C)O)C(N)=O,2.3816,78.36,-0.2411,0.0315,0.2726,0.191787,40.72,-441.527246,-441.515896,-441.514952,-441.563944,9
99747,CCC([NH+](C)C)C([O-])=O,4.6904,78.49,-0.2435,0.0196,0.2631,0.193039,37.917,-441.511727,-441.501404,-441.50046,-441.546738,9
99748,CCN(C(C)C)C(=O)C,3.4315,86.88,-0.2293,0.036,0.2654,0.215159,41.061,-405.59139,-405.580162,-405.579218,-405.627566,9
99749,CCN(C(C)C)C(=O)N,3.5338,83.09,-0.2271,0.0627,0.2898,0.204598,40.572,-421.655075,-421.644061,-421.643117,-421.69113,9
99750,CN(C)C(CO)C(C)=O,3.3009,78.65,-0.2127,-0.0255,0.1873,0.19099,39.402,-441.483152,-441.472115,-441.471171,-441.519508,9
99751,CN(C)C(CO)C(N)=O,3.1077,75.17,-0.2099,0.0316,0.2415,0.18092,39.194,-457.5549,-457.544076,-457.543132,-457.590861,9
99752,C[NH+](C)C(CO)C([O-])=O,3.8026,71.56,-0.2447,0.0104,0.255,0.169613,36.424,-477.436319,-477.426273,-477.425329,-477.471344,9
99753,C[NH2+]C(C(C)C)C([O-])=O,4.8992,78.32,-0.2461,0.0201,0.2662,0.192926,38.342,-441.522937,-441.512358,-441.511414,-441.558609,9
99754,C[NH2+]C(C(C)O)C([O-])=O,4.1073,71.19,-0.2433,0.0159,0.2592,0.169788,36.665,-477.452693,-477.442548,-477.441604,-477.488243,9
99755,COC(C(C)C)C(C)=O,2.8218,82.93,-0.2347,-0.0183,0.2164,0.201397,40.658,-425.441171,-425.429702,-425.428758,-425.477951,9
99756,COC(C(C)C)C(N)=O,3.6826,79.17,-0.2366,0.0268,0.2634,0.190873,40.502,-441.515635,-441.504102,-441.503158,-441.55257,9
99757,COC(C(C)[NH3+])C([O-])=O,5.2617,71.94,-0.2394,0.017,0.2564,0.169751,36.427,-477.44879,-477.438625,-477.437681,-477.484162,9
99758,COC(C(C)O)C(C)=O,2.8361,75.6,-0.2369,-0.0152,0.2217,0.178234,39.185,-461.371767,-461.360674,-461.35973,-461.408211,9
99759,COC(C(C)O)C(N)=O,2.0128,72.02,-0.2334,0.0218,0.2552,0.16884,38.02,-477.447551,-477.436881,-477.435937,-477.484305,9
99760,CC(C)C(CO)C(C)C,1.4278,92.23,-0.2593,0.0727,0.332,0.249648,44.465,-390.694306,-390.68226,-390.681316,-390.732031,9
99761,CC(C)C(CO)C(C)O,1.6599,85.44,-0.2541,0.0684,0.3226,0.225782,43.419,-426.623893,-426.612047,-426.611103,-426.660821,9
99762,CC(O)C(CO)C(C)O,4.0584,77.49,-0.247,0.0503,0.2973,0.204311,40.647,-462.560227,-462.54947,-462.548526,-462.595324,9
99763,CCC(C(C)C)C(C)C,0.1313,99.1,-0.2866,0.0788,0.3654,0.273169,45.777,-354.769523,-354.757294,-354.75635,-354.806703,9
99764,CCC(C(C)C)C(C)O,1.5313,92.18,-0.2601,0.0648,0.3249,0.249257,44.695,-390.70254,-390.690375,-390.689431,-390.740313,9
99765,CCC(C(C)O)C(C)O,0.3634,85.39,-0.252,0.067,0.3189,0.22588,43.391,-426.628648,-426.61688,-426.615936,-426.665465,9
99766,CC(C)C(C(C)C)OC,0.9103,92.34,-0.242,0.078,0.3201,0.248638,44.39,-390.695878,-390.683735,-390.682791,-390.732915,9
99767,COC(C(C)C)C(C)O,1.3768,85.02,-0.246,0.0762,0.3221,0.225666,42.818,-426.624381,-426.612686,-426.611742,-426.660942,9
99768,COC(C(C)O)C(C)O,2.1155,78.36,-0.2466,0.0733,0.32,0.201887,41.741,-462.552479,-462.540864,-462.539919,-462.589241,9
99769,CC(C)C(CO)C1CC1,1.726,88.65,-0.2522,0.0849,0.3371,0.227872,40.551,-389.477496,-389.466735,-389.465791,-389.513292,9
99770,CC(C)C(CO)C1CO1,3.2572,81.59,-0.2505,0.0732,0.3237,0.204018,38.606,-425.403886,-425.393441,-425.392497,-425.439537,9
99771,CC(C)C(CO)N1CC1,2.345,85.68,-0.244,0.0812,0.3252,0.216358,39.1,-405.516419,-405.506034,-405.50509,-405.551909,9
99772,CC(O)C(CO)C1CC1,2.5295,81.16,-0.247,0.0693,0.3164,0.204257,39.459,-425.405763,-425.395171,-425.394227,-425.441309,9
99773,CC(O)C(CO)C1CN1,1.2443,77.26,-0.2472,0.0584,0.3056,0.194066,37.733,-441.444178,-441.434068,-441.433124,-441.479347,9
99774,CC(O)C(CO)C1CO1,3.6427,74.88,-0.2526,0.0636,0.3163,0.180414,37.355,-461.330746,-461.320557,-461.319612,-461.366264,9
99775,CC(O)C(CO)N1CC1,2.0969,78.3,-0.2306,0.0733,0.3039,0.193371,37.346,-441.444578,-441.434694,-441.43375,-441.479344,9
99776,CCC(C(C)C)C1CC1,0.1076,95.69,-0.2677,0.0812,0.3489,0.250909,42.054,-353.554615,-353.543468,-353.542524,-353.590816,9
99777,CCC(C(C)C)C1CO1,1.8072,88.7,-0.2599,0.0785,0.3384,0.226819,40.37,-389.478344,-389.467273,-389.466329,-389.515792,9
99778,CCC(C(C)O)C1CC1,1.3541,88.71,-0.2532,0.0757,0.3289,0.227143,40.989,-389.482782,-389.471755,-389.470811,-389.518965,9
99779,CCC(C(C)O)C1CO1,1.3506,81.5,-0.261,0.0722,0.3331,0.203448,39.136,-425.405699,-425.394985,-425.394041,-425.441853,9
99780,CCC(C(C)O)N1CC1,1.1761,85.77,-0.2332,0.0696,0.3027,0.215527,39.849,-405.516307,-405.50564,-405.504696,-405.551928,9
99781,COC(C(C)C)C1CC1,1.043,88.84,-0.246,0.0781,0.3241,0.226773,40.498,-389.47306,-389.46202,-389.461075,-389.509241,9
99782,COC(C(C)C)C1CN1,1.5589,85.85,-0.2446,0.074,0.3186,0.215743,39.444,-405.514378,-405.503665,-405.502721,-405.550007,9
99783,COC(C(C)C)C1CO1,1.807,82.14,-0.2524,0.0775,0.3299,0.202778,38.783,-425.396897,-425.386052,-425.385108,-425.433181,9
99784,COC(C(C)O)C1CC1,2.3492,81.8,-0.2449,0.0723,0.3172,0.203664,38.899,-425.401088,-425.390459,-425.389515,-425.437206,9
99785,COC(C(C)O)C1CN1,3.236,78.64,-0.2481,0.073,0.3211,0.192366,38.035,-441.443142,-441.432652,-441.431708,-441.478797,9
99786,COC(C(C)O)C1CO1,3.2005,74.97,-0.2549,0.0693,0.3242,0.179538,37.335,-461.325497,-461.315045,-461.314101,-461.361286,9
99787,CC#CC(C)(CO)C#C,2.1757,86.49,-0.2517,0.0333,0.285,0.154717,39.309,-385.827448,-385.81626,-385.815316,-385.864796,9
99788,CC#CC(C)(CO)C#N,3.6147,81.51,-0.2641,0.0158,0.2799,0.144554,37.256,-401.936691,-401.925875,-401.924931,-401.97383,9
99789,CC#CC(N)(CN)C#N,4.4509,82.46,-0.242,0.0078,0.2498,0.146283,37.644,-398.100554,-398.089706,-398.088762,-398.137846,9
99790,CC#CC(N)(CO)C#N,4.2922,77.98,-0.2568,0.0063,0.2632,0.133548,36.716,-417.977503,-417.966855,-417.965911,-418.014699,9
99791,CC#CC(O)(CN)C#N,4.748,78.37,-0.2464,0.0015,0.2479,0.133077,37.115,-417.976726,-417.965891,-417.964947,-418.014042,9
99792,CC#CC(O)(CO)C#C,2.2406,79.59,-0.2539,0.0093,0.2631,0.13093,38.131,-421.750066,-421.739111,-421.738166,-421.787036,9
99793,CC#CC(O)(CO)C#N,3.4091,74.62,-0.2703,-0.0026,0.2677,0.121047,35.506,-437.858605,-437.848273,-437.847328,-437.895952,9
99794,CCC(C)(C#C)C#CC,0.7422,93.5,-0.2467,0.0391,0.2858,0.177944,40.834,-349.90497,-349.893435,-349.892491,-349.942747,9
99795,CCC(C)(C#N)C#CC,4.105,88.58,-0.263,0.0217,0.2847,0.167715,38.785,-366.012227,-366.001027,-366.000083,-366.049891,9
99796,CCC(N)(C#N)C#CC,4.704,85.18,-0.2602,0.0105,0.2707,0.156487,38.456,-382.051901,-382.0408,-382.039856,-382.089239,9
99797,CCC(O)(C#C)C#CC,1.7813,86.76,-0.2525,0.0194,0.2719,0.154204,39.664,-385.828712,-385.817427,-385.816483,-385.865793,9
99798,CCC(O)(C#N)C#CC,3.9875,81.95,-0.2738,-0.0002,0.2736,0.143867,37.602,-401.93563,-401.9247,-401.923755,-401.972877,9
99799,CNC(C)(C#N)C#CC,3.3928,85.63,-0.2474,0.0161,0.2636,0.156338,38.196,-382.046824,-382.035727,-382.034783,-382.084086,9
99800,COC(C)(C#C)C#CC,1.5408,86.85,-0.2519,0.021,0.2728,0.153862,39.207,-385.818272,-385.806994,-385.80605,-385.855893,9
99801,COC(C)(C#N)C#CC,3.4075,82.33,-0.2682,0.0018,0.27,0.143247,37.347,-401.920632,-401.909588,-401.908644,-401.959531,9
99802,CC(=O)C(C)(CO)C#C,2.2264,77.59,-0.2408,-0.018,0.2227,0.154437,38.924,-423.0083,-422.997534,-422.99659,-423.043828,9
99803,CC(=O)C(C)(CO)C#N,1.0356,72.53,-0.2672,-0.0395,0.2277,0.144139,36.678,-439.116701,-439.106295,-439.105351,-439.152771,9
99804,CC(=O)C(O)(CO)C#C,1.8645,70.85,-0.2452,-0.0383,0.2069,0.131929,36.298,-458.93867,-458.928727,-458.927783,-458.973397,9
99805,CC(=O)C(O)(CO)C#N,3.2012,65.73,-0.2709,-0.0444,0.2265,0.120608,35.022,-475.040673,-475.030682,-475.029738,-475.076611,9
99806,CC(C[NH3+])(C#C)C([O-])=O,6.2202,73.66,-0.2497,0.0263,0.2759,0.145968,36.02,-439.082952,-439.073265,-439.07232,-439.117173,9
99807,CC(CN)(C#N)C(N)=O,1.2335,72.58,-0.2534,0.0141,0.2674,0.146727,37.103,-435.311455,-435.301096,-435.300152,-435.346922,9
99808,CC(C[NH3+])(C#N)C([O-])=O,4.7677,72.57,-0.2316,-0.0534,0.1783,0.127162,42.035,-455.207491,-455.193159,-455.192215,-455.254375,9
99809,CC(CO)(C#C)C(N)=O,2.8091,74.15,-0.2427,0.0154,0.2581,0.145222,37.402,-439.08539,-439.075336,-439.074392,-439.120096,9
99810,CC(CO)(C#N)C(N)=O,1.6232,69.11,-0.2681,0.0072,0.2753,0.134198,36.12,-455.191249,-455.181144,-455.180199,-455.226449,9
99811,CCC(C)(C#C)C(C)=O,2.8088,84.3,-0.242,-0.0143,0.2276,0.177552,40.332,-387.081394,-387.07027,-387.069326,-387.11758,9
99812,CCC(C)(C#C)C(N)=O,3.7174,80.53,-0.2447,0.0283,0.273,0.167105,40.081,-403.15281,-403.14174,-403.140795,-403.18903,9
99813,CCC(C)(C#N)C(C)=O,1.8633,79.46,-0.262,-0.0326,0.2294,0.167351,38.239,-403.193636,-403.182831,-403.181887,-403.229848,9
99814,CCC(C)(C#N)C(N)=O,0.6245,76.04,-0.263,0.0144,0.2775,0.157481,37.568,-419.268133,-419.257682,-419.256738,-419.303858,9
99815,CCC([NH3+])(C#C)C([O-])=O,4.8694,73.71,-0.2534,0.0122,0.2657,0.145324,36.57,-439.084051,-439.074066,-439.073122,-439.118849,9
99816,CCC(N)(C#N)C(N)=O,1.9121,72.77,-0.2583,0.0032,0.2615,0.146565,37.044,-435.312054,-435.301781,-435.300837,-435.347199,9
99817,CCC(O)(C#C)C(C)=O,2.6165,78.08,-0.2443,-0.0258,0.2185,0.153717,39.232,-423.011296,-423.000359,-422.999414,-423.047186,9
99818,CCC(O)(C#C)C(N)=O,3.1299,74.39,-0.2433,0.0103,0.2536,0.143934,38.488,-439.085689,-439.075145,-439.074201,-439.120987,9
99819,CCC(O)(C#N)C(C)=O,3.2618,72.79,-0.2667,-0.0449,0.2218,0.143262,37.175,-439.116171,-439.105555,-439.10461,-439.152343,9
99820,CCC(O)(C#N)C(N)=N,3.9083,73.66,-0.2509,-0.0037,0.2472,0.145788,37.31,-435.284946,-435.274741,-435.273797,-435.320034,9
99821,CCC(O)(C#N)C(N)=O,4.4696,69.14,-0.2652,-0.0072,0.258,0.133379,36.541,-455.190767,-455.180495,-455.179551,-455.226249,9
99822,C[NH2+]C(C)(C#C)C([O-])=O,4.8609,73.61,-0.2537,0.0128,0.2665,0.144941,36.385,-439.076471,-439.066528,-439.065584,-439.111014,9
99823,CNC(C)(C#N)C(C)=O,5.1159,76.3,-0.2574,-0.0343,0.2231,0.155974,37.644,-419.225895,-419.215103,-419.214159,-419.262742,9
99824,CNC(C)(C#N)C(N)=O,6.0073,72.88,-0.2576,0.0094,0.267,0.146648,36.566,-435.302265,-435.29215,-435.291206,-435.337116,9
99825,COC(C)(C#C)C(C)=O,1.8752,77.69,-0.2377,-0.0209,0.2169,0.153276,38.878,-422.99699,-422.986013,-422.985069,-423.032958,9
99826,COC(C)(C#C)C(N)=O,2.8137,74.0,-0.2381,0.0209,0.259,0.143566,38.139,-439.072096,-439.06158,-439.060636,-439.107212,9
99827,COC(C)(C#N)C(C)=O,3.3697,73.0,-0.2666,-0.0443,0.2223,0.14295,36.856,-439.104992,-439.094318,-439.093374,-439.141138,9
99828,COC(C)(C#N)C(N)=N,4.2369,74.05,-0.2511,-0.0005,0.2507,0.145551,36.92,-435.27349,-435.263278,-435.262333,-435.308563,9
99829,COC(C)(C#N)C(N)=O,4.8328,69.36,-0.2653,-0.0049,0.2605,0.133213,36.12,-455.179131,-455.168893,-455.167949,-455.214537,9
99830,NC(=N)C(O)(CO)C#N,3.2908,66.11,-0.2519,0.0003,0.2521,0.123576,34.804,-471.211453,-471.202018,-471.201073,-471.245698,9
99831,NC(=O)C(N)(CO)C#C,2.6197,70.81,-0.241,0.0045,0.2455,0.134728,36.624,-455.132593,-455.122816,-455.121871,-455.166898,9
99832,NC(=O)C(N)(CO)C#N,3.6749,65.47,-0.2619,-0.0112,0.2507,0.123462,35.381,-471.233591,-471.223741,-471.222797,-471.268409,9
99833,NC(=O)C(O)(CO)C#C,3.6813,67.03,-0.2595,0.0022,0.2617,0.121449,35.93,-475.012964,-475.003259,-475.002314,-475.047312,9
99834,NC(=O)C(O)(CO)C#N,4.1843,61.95,-0.2699,-0.0014,0.2685,0.110922,34.238,-491.116039,-491.106504,-491.105559,-491.150721,9
99835,[NH3+]C(CO)(C#C)C([O-])=O,3.6388,66.71,-0.2576,-0.0072,0.2505,0.122647,34.555,-475.011739,-475.002344,-475.0014,-475.045973,9
99836,NC(C[NH3+])(C#C)C([O-])=O,5.648,70.54,-0.255,0.0111,0.2661,0.135217,35.13,-455.129829,-455.120408,-455.119464,-455.163936,9
99837,NCC(N)(C#N)C(N)=O,3.9923,69.02,-0.2527,-0.0056,0.2471,0.13618,36.224,-451.354459,-451.344441,-451.343497,-451.38934,9
99838,[NH3+]CC(O)(C#C)C([O-])=O,4.9417,66.85,-0.2534,0.0007,0.2542,0.122314,34.491,-475.009371,-475.000015,-474.999071,-475.043603,9
99839,NCC(O)(C#N)C(N)=N,5.4239,70.22,-0.2443,-0.0065,0.2377,0.134959,36.799,-451.32345,-451.313378,-451.312434,-451.35829,9
99840,NCC(O)(C#N)C(N)=O,5.7153,65.73,-0.2529,-0.0136,0.2393,0.122844,35.751,-471.227978,-471.218028,-471.217084,-471.262764,9
99841,CC(C)C(C)(CO)C#C,1.298,87.1,-0.2603,0.0511,0.3114,0.20186,42.497,-388.259362,-388.247928,-388.246983,-388.295182,9
99842,CC(C)C(C)(CO)C#N,3.173,81.67,-0.2802,0.031,0.3112,0.191783,40.229,-404.37057,-404.359598,-404.358654,-404.406127,9
99843,CC(C)C(N)(CN)C#N,4.6703,82.12,-0.2493,0.0361,0.2854,0.193391,40.699,-400.534421,-400.52338,-400.522436,-400.569933,9
99844,CC(C)C(N)(CO)C#N,3.6191,78.26,-0.2572,0.0277,0.2849,0.180886,39.682,-420.415117,-420.404355,-420.403411,-420.450277,9
99845,CC(C)C(O)(CN)C#N,2.9588,78.38,-0.245,0.0145,0.2595,0.180581,40.009,-420.418391,-420.407468,-420.406523,-420.45389,9
99846,CC(C)C(O)(CO)C#C,1.9535,80.22,-0.2579,0.0235,0.2814,0.17851,40.791,-424.191444,-424.180507,-424.179563,-424.22684,9
99847,CC(C)C(O)(CO)C#N,2.7946,75.0,-0.2893,0.0209,0.3102,0.168477,38.477,-440.299284,-440.288825,-440.287881,-440.334282,9
99848,CC(N)C(N)(CN)C#N,4.4439,78.61,-0.2343,0.0267,0.261,0.182575,40.22,-416.581659,-416.570831,-416.569887,-416.616774,9
99849,CC(N)C(N)(CO)C#N,3.4914,74.87,-0.2488,0.0249,0.2737,0.170007,39.263,-436.461599,-436.450919,-436.449975,-436.496669,9
99850,CC(N)C(O)(CO)C#N,3.7791,71.82,-0.2487,0.0246,0.2733,0.157724,37.962,-456.343005,-456.332738,-456.331794,-456.377675,9
99851,CC(O)C(C)(CO)C#C,1.8443,79.96,-0.254,0.0401,0.2941,0.178944,40.659,-424.191648,-424.180745,-424.179801,-424.227102,9
99852,CC(O)C(C)(CO)C#N,4.3872,75.09,-0.2825,0.0359,0.3184,0.167954,39.141,-440.295535,-440.284746,-440.283801,-440.330843,9
99853,CC(O)C(N)(CN)C#N,3.5915,74.88,-0.2402,0.0193,0.2595,0.169927,39.378,-436.464155,-436.453498,-436.452554,-436.499149,9
99854,CC(O)C(N)(CO)C#N,3.9635,71.51,-0.2697,0.0203,0.2899,0.157658,38.048,-456.341909,-456.331557,-456.330613,-456.376713,9
99855,CC(O)C(O)(CN)C#N,4.6677,71.61,-0.2479,0.0145,0.2624,0.156657,38.803,-456.340498,-456.329841,-456.328897,-456.375555,9
99856,CC(O)C(O)(CO)C#C,1.256,72.97,-0.2481,0.0266,0.2747,0.155277,39.327,-460.118963,-460.108436,-460.107492,-460.153875,9
99857,CC(O)C(O)(CO)C#N,1.4973,67.73,-0.2846,0.0106,0.2952,0.144775,37.301,-476.227807,-476.21757,-476.216626,-476.262659,9
99858,CCC(C)(C#C)C(C)C,0.5271,94.45,-0.2574,0.0603,0.3176,0.225304,43.815,-352.335413,-352.323785,-352.322841,-352.371403,9
99859,CCC(C)(C#C)C(C)O,1.2514,87.2,-0.2568,0.047,0.3038,0.201941,42.327,-388.267298,-388.256074,-388.25513,-388.302668,9
99860,CCC(C)(C#N)C(C)C,3.8823,89.0,-0.3065,0.0438,0.3503,0.215172,41.687,-368.445682,-368.43439,-368.433446,-368.48156,9
99861,CCC(C)(C#N)C(C)O,4.739,82.18,-0.2817,0.0474,0.3291,0.191264,40.647,-404.371912,-404.360762,-404.359818,-404.407582,9
99862,CCC(C)(C#N)N(C)C,3.9828,86.15,-0.2239,0.0356,0.2594,0.203363,40.756,-384.472008,-384.4609,-384.459955,-384.507621,9
99863,CCC(N)(C#N)C(C)C,4.1389,85.65,-0.2579,0.0299,0.2877,0.203818,41.443,-384.489692,-384.47841,-384.477466,-384.525511,9
99864,CCC(N)(C#N)C(C)N,4.0022,82.2,-0.2399,0.0255,0.2653,0.193317,40.794,-400.537263,-400.526232,-400.525288,-400.572674,9
99865,CCC(N)(C#N)C(C)O,5.1292,78.66,-0.2661,0.0247,0.2909,0.180698,39.68,-420.419007,-420.408262,-420.407318,-420.454146,9
99866,CCC(O)(C#C)C(C)C,1.6749,87.37,-0.2567,0.0384,0.2951,0.201101,42.799,-388.262761,-388.251256,-388.250312,-388.29864,9
99867,CCC(O)(C#C)C(C)O,1.8953,80.32,-0.2526,0.0269,0.2795,0.177975,41.37,-424.193698,-424.182551,-424.181607,-424.22927,9
99868,CCC(O)(C#N)C(C)C,4.7384,82.11,-0.2873,0.0204,0.3077,0.190644,40.886,-404.371047,-404.359753,-404.358809,-404.406955,9
99869,CCC(O)(C#N)C(C)O,4.8975,75.29,-0.2923,0.0285,0.3208,0.167779,39.044,-440.302071,-440.291391,-440.290447,-440.337197,9
99870,CN(C)C(C)(CN)C#N,3.6533,82.36,-0.2313,0.0309,0.2622,0.19257,40.25,-400.518487,-400.507454,-400.50651,-400.554145,9
99871,CN(C)C(C)(CO)C#N,3.4617,78.88,-0.2302,0.0241,0.2543,0.180073,39.281,-420.396217,-420.385463,-420.384519,-420.431418,9
99872,CNC(C)(C#N)C(C)C,3.0959,86.14,-0.244,0.038,0.2819,0.203914,41.009,-384.484556,-384.47344,-384.472496,-384.520019,9
99873,CNC(C)(C#N)C(C)N,3.117,82.85,-0.2429,0.036,0.2789,0.193137,40.464,-400.530909,-400.519977,-400.519033,-400.566046,9
99874,CNC(C)(C#N)C(C)O,4.119,79.29,-0.2467,0.0399,0.2867,0.180014,39.959,-420.41008,-420.399071,-420.398127,-420.44551,9
99875,COC(C)(C#C)C(C)C,0.8751,87.84,-0.2571,0.0411,0.2982,0.20095,42.356,-388.253759,-388.242286,-388.241342,-388.289638,9
99876,COC(C)(C#C)C(C)O,0.5537,80.91,-0.2577,0.0423,0.3,0.177124,41.321,-424.17903,-424.167675,-424.166731,-424.214791,9
99877,COC(C)(C#N)C(C)C,3.1172,82.38,-0.2776,0.0226,0.3002,0.1906,40.332,-404.362791,-404.351605,-404.350661,-404.398662,9
99878,COC(C)(C#N)C(C)O,3.792,75.67,-0.2797,0.0255,0.3052,0.166758,39.352,-440.28746,-440.276379,-440.275435,-440.323183,9
99879,CC(CN)(C#N)N1CC1,2.9896,79.73,-0.2464,0.0252,0.2716,0.170331,36.528,-399.304899,-399.295046,-399.294101,-399.339248,9
99880,CC(CO)(C#C)C1CC1,1.3301,83.51,-0.2539,0.0446,0.2985,0.179782,38.509,-387.039976,-387.029762,-387.028817,-387.074744,9
99881,CC(CO)(C#C)C1CN1,2.0412,80.31,-0.2505,0.0468,0.2974,0.168901,37.53,-403.074217,-403.06418,-403.063236,-403.108935,9
99882,CC(CO)(C#C)C1CO1,2.4856,76.9,-0.2631,0.0376,0.3007,0.156267,36.566,-422.962019,-422.952178,-422.951234,-422.996504,9
99883,CC(CO)(C#C)N1CC1,1.3661,80.64,-0.2425,0.0442,0.2867,0.16792,37.676,-403.074548,-403.064489,-403.063545,-403.109022,9
99884,CC(CO)(C#N)C1CC1,3.109,78.33,-0.2759,0.0282,0.3041,0.169658,36.447,-403.149379,-403.13951,-403.138566,-403.183917,9
99885,CC(CO)(C#N)C1CN1,2.2652,75.25,-0.2631,0.0247,0.2878,0.158597,35.436,-419.18524,-419.175552,-419.174608,-419.219907,9
99886,CC(CO)(C#N)C1CO1,1.8931,71.68,-0.285,0.0204,0.3054,0.145892,34.622,-439.069142,-439.059584,-439.05864,-439.103582,9
99887,CC(CO)(C#N)N1CC1,2.1786,75.64,-0.26,0.0174,0.2774,0.157522,35.698,-419.184097,-419.174347,-419.173403,-419.218451,9
99888,CCC(C)(C#C)C1CC1,0.5503,91.21,-0.2553,0.061,0.3163,0.203073,40.097,-351.11274,-351.102163,-351.101219,-351.148075,9
99889,CCC(C)(C#C)C1CO1,1.7224,83.98,-0.2555,0.0529,0.3084,0.179184,38.279,-387.036056,-387.025716,-387.024772,-387.07121,9
99890,CCC(C)(C#C)N1CC1,0.704,88.14,-0.2352,0.0447,0.2799,0.191119,39.131,-367.152311,-367.141967,-367.141023,-367.186965,9
99891,CCC(C)(C#N)C1CC1,3.9465,85.85,-0.2946,0.044,0.3385,0.192904,37.968,-367.222536,-367.212307,-367.211362,-367.257733,9
99892,CCC(C)(C#N)C1CN1,3.3241,81.97,-0.2542,0.0278,0.282,0.181582,37.008,-383.265593,-383.25547,-383.254526,-383.300532,9
99893,CCC(C)(C#N)C1CO1,4.1457,78.58,-0.2792,0.034,0.3132,0.168839,36.223,-403.146472,-403.136471,-403.135527,-403.181296,9
99894,CCC(C)(C#N)N1CC1,2.6526,82.89,-0.2539,0.0281,0.2819,0.180752,37.152,-383.261144,-383.251073,-383.250128,-383.295792,9
99895,CCC(N)(C#N)C1CC1,4.0675,82.65,-0.2621,0.0293,0.2914,0.181807,37.582,-383.267436,-383.257314,-383.25637,-383.302266,9
99896,CCC(N)(C#N)C1CN1,3.5371,78.67,-0.2498,0.0209,0.2707,0.170531,36.625,-399.30836,-399.298344,-399.2974,-399.343119,9
99897,CCC(N)(C#N)C1CO1,4.5561,75.29,-0.2636,0.0245,0.2881,0.15769,35.889,-419.188712,-419.178796,-419.177852,-419.223442,9
99898,CCC(O)(C#C)C1CC1,1.6372,84.31,-0.2585,0.0391,0.2976,0.179332,38.792,-387.040493,-387.030229,-387.029285,-387.075252,9
99899,CCC(O)(C#C)C1CN1,2.3723,80.66,-0.2401,0.026,0.2661,0.168314,37.838,-403.084373,-403.074158,-403.073214,-403.119211,9
99900,CCC(O)(C#C)C1CO1,2.6026,76.83,-0.2638,0.0261,0.2899,0.155348,37.129,-422.962095,-422.951982,-422.951038,-422.997088,9
99901,CCC(O)(C#N)C1CC1,4.7213,79.14,-0.2912,0.0205,0.3118,0.168819,36.907,-403.148334,-403.13829,-403.137345,-403.183111,9
99902,CCC(O)(C#N)C1CN1,4.1889,75.56,-0.2545,0.009,0.2635,0.158016,35.757,-419.190248,-419.18044,-419.179496,-419.224838,9
99903,CCC(O)(C#N)C1CO1,1.9139,71.76,-0.2868,0.0084,0.2953,0.144831,35.165,-439.068497,-439.058676,-439.057732,-439.103534,9
99904,CNC(C)(C#N)C1CC1,3.2146,82.96,-0.2435,0.0379,0.2814,0.181476,37.405,-383.258721,-383.248525,-383.247581,-383.294321,9
99905,CNC(C)(C#N)C1CN1,2.6805,79.42,-0.2522,0.0271,0.2792,0.170939,36.062,-399.300932,-399.291093,-399.290149,-399.335501,9
99906,CNC(C)(C#N)C1CO1,4.2316,75.72,-0.253,0.0267,0.2797,0.157632,35.558,-419.17997,-419.170112,-419.169168,-419.214793,9
99907,COC(C)(C#C)C1CC1,0.9794,84.3,-0.2565,0.0381,0.2945,0.178888,38.48,-387.030481,-387.020165,-387.019221,-387.065345,9
99908,COC(C)(C#C)C1CN1,2.4291,81.03,-0.2386,0.0306,0.2693,0.16803,37.394,-403.072561,-403.062385,-403.061441,-403.107417,9
99909,COC(C)(C#C)C1CO1,2.0391,77.39,-0.2559,0.0323,0.2882,0.155124,36.624,-422.951383,-422.941317,-422.940373,-422.98625,9
99910,COC(C)(C#N)C1CC1,3.1115,79.16,-0.2775,0.0209,0.2984,0.16847,36.542,-403.138224,-403.128175,-403.127231,-403.173093,9
99911,COC(C)(C#N)C1CN1,2.7582,75.92,-0.2549,0.0119,0.2668,0.157737,35.381,-419.179185,-419.169356,-419.168412,-419.213864,9
99912,COC(C)(C#N)C1CO1,1.8044,72.29,-0.276,0.0135,0.2895,0.144657,34.71,-439.057852,-439.04807,-439.047126,-439.092642,9
99913,NC(CO)(C#N)C1CC1,3.6843,74.95,-0.2552,0.025,0.2803,0.158696,35.951,-419.191656,-419.181918,-419.180973,-419.226162,9
99914,NC(CO)(C#N)C1CN1,1.1643,72.09,-0.2572,0.0187,0.2759,0.148205,34.572,-435.235902,-435.226545,-435.225601,-435.269995,9
99915,NC(CO)(C#N)C1CO1,3.8851,68.41,-0.2714,0.0128,0.2842,0.13523,33.677,-455.114239,-455.105039,-455.104095,-455.148225,9
99916,NCC(N)(C#N)C1CC1,4.089,79.03,-0.241,0.0255,0.2665,0.171397,36.891,-399.311885,-399.302051,-399.301107,-399.346362,9
99917,NCC(N)(C#N)C1CN1,3.296,75.19,-0.2473,0.0153,0.2626,0.160127,35.92,-415.352723,-415.342966,-415.342022,-415.387118,9
99918,NCC(N)(C#N)C1CO1,3.8205,71.58,-0.2573,0.022,0.2794,0.147646,34.981,-435.232238,-435.222636,-435.221692,-435.266767,9
99919,NCC(O)(C#N)C1CC1,2.8815,75.69,-0.2448,0.0109,0.2557,0.158607,36.135,-419.195146,-419.1854,-419.184456,-419.229588,9
99920,NCC(O)(C#N)C1CN1,5.3712,72.01,-0.2522,0.0233,0.2755,0.148119,34.27,-435.238289,-435.229008,-435.228064,-435.272375,9
99921,NCC(O)(C#N)C1CO1,3.0469,68.19,-0.2507,0.0036,0.2543,0.134853,34.178,-455.111555,-455.102154,-455.10121,-455.145877,9
99922,OCC(O)(C#C)C1CC1,1.6675,77.25,-0.2643,0.0371,0.3014,0.156854,36.615,-422.96926,-422.959628,-422.958684,-423.003483,9
99923,OCC(O)(C#C)C1CN1,1.4293,73.49,-0.2446,0.0215,0.2661,0.14488,36.533,-439.003559,-438.993531,-438.992587,-439.038468,9
99924,OCC(O)(C#C)C1CO1,3.1322,69.42,-0.2705,0.0268,0.2973,0.132783,34.919,-458.886869,-458.87742,-458.876475,-458.921294,9
99925,OCC(O)(C#N)C1CC1,2.8518,72.1,-0.2841,0.0203,0.3044,0.146442,34.638,-439.076607,-439.067277,-439.066333,-439.110749,9
99926,OCC(O)(C#N)C1CN1,3.4743,68.42,-0.2587,0.012,0.2708,0.135284,33.63,-455.11534,-455.10616,-455.105215,-455.149407,9
99927,OCC(O)(C#N)C1CO1,2.2801,64.52,-0.2896,0.0086,0.2982,0.122224,32.993,-474.994453,-474.985284,-474.984339,-475.028696,9
99928,CC(C)(CO)C#CC#C,1.4537,94.53,-0.2406,-0.0104,0.2302,0.155071,39.346,-385.838822,-385.827954,-385.82701,-385.874564,9
99929,CC(C)(CO)C#CC#N,5.0695,87.05,-0.2821,-0.0371,0.245,0.145003,36.98,-401.9398,-401.92933,-401.928386,-401.975417,9
99930,CC(O)(CO)C#CC#C,1.836,87.51,-0.2481,-0.0262,0.2219,0.131865,37.695,-421.767323,-421.757006,-421.756062,-421.802491,9
99931,CC(O)(CO)C#CC#N,5.8154,79.88,-0.2764,-0.0481,0.2284,0.121782,35.215,-437.864109,-437.854279,-437.853335,-437.899082,9
99932,CCC(C)(C)C#CC#C,1.2942,102.17,-0.2383,-0.0063,0.232,0.178683,40.531,-349.915203,-349.9042,-349.903256,-349.951085,9
99933,CCC(C)(C)C#CC#N,5.5208,94.57,-0.2792,-0.0328,0.2464,0.168643,38.16,-366.016564,-366.005958,-366.005014,-366.052339,9
99934,CCC(C)(O)C#CC#C,1.0889,94.83,-0.246,-0.0204,0.2255,0.154945,39.317,-385.842129,-385.831404,-385.830459,-385.877714,9
99935,CCC(C)(O)C#CC#N,4.485,87.31,-0.2853,-0.0465,0.2388,0.144821,36.98,-401.942107,-401.931778,-401.930834,-401.977575,9
99936,CC(C)(C#CC#C)OC,1.859,94.93,-0.2413,-0.0153,0.226,0.154256,39.07,-385.826533,-385.815643,-385.814699,-385.862883,9
99937,CC(C)(C#CC#N)OC,5.9211,87.23,-0.2722,-0.0421,0.23,0.144161,36.756,-401.926859,-401.916354,-401.91541,-401.963091,9
99938,CC(C)(CO)C#CC=O,2.988,84.24,-0.2634,-0.0579,0.2055,0.155015,38.049,-423.005087,-422.993975,-422.993031,-423.042532,9
99939,CC(O)(CO)C#CC=O,1.304,77.71,-0.2733,-0.0718,0.2015,0.131932,36.215,-458.932935,-458.922509,-458.921565,-458.969306,9
99940,CCC(C)(C)C#CC=O,3.992,91.52,-0.2612,-0.0561,0.2052,0.178561,39.216,-387.081366,-387.070062,-387.069118,-387.120532,9
99941,CCC(C)(O)C#CC=O,3.1638,84.6,-0.2685,-0.0636,0.2049,0.154762,38.104,-423.008183,-422.997191,-422.996247,-423.045292,9
99942,CC(C)(C#CC=O)OC,4.029,84.6,-0.2648,-0.0592,0.2056,0.154343,37.729,-422.992998,-422.981957,-422.981013,-423.030416,9
99943,CC(C)(CO)C(=O)C#C,1.4665,78.22,-0.2598,-0.0569,0.2029,0.154608,38.689,-423.003765,-422.992982,-422.992037,-423.039437,9
99944,CC(C)(CO)C(=O)C#N,3.8417,72.95,-0.2851,-0.0843,0.2009,0.143992,36.904,-439.104833,-439.094326,-439.093382,-439.140373,9
99945,CC(O)(CO)C(=O)C#C,2.9597,71.83,-0.2587,-0.0614,0.1973,0.131207,37.122,-458.931226,-458.920868,-458.919924,-458.967106,9
99946,CC(O)(CO)C(=O)C#N,4.7795,66.55,-0.2875,-0.0896,0.1979,0.120602,35.296,-475.032019,-475.021969,-475.021025,-475.067543,9
99947,CCC(C)(C)C(=O)C#C,2.6578,85.41,-0.2575,-0.055,0.2025,0.178264,39.832,-387.079886,-387.068977,-387.068033,-387.115782,9
99948,CCC(C)(C)C(=O)C#N,3.8127,79.99,-0.2878,-0.082,0.2058,0.167685,38.037,-403.181521,-403.170898,-403.169953,-403.217245,9
99949,CCC(C)(O)C(=O)C#C,2.6141,78.6,-0.2534,-0.0651,0.1882,0.154229,38.798,-423.009438,-422.998652,-422.997708,-423.045507,9
99950,CCC(C)(O)C(=O)C#N,3.3947,73.26,-0.2793,-0.09,0.1893,0.143608,37.033,-439.109764,-439.099233,-439.098289,-439.145921,9
99951,CC(C)(C(=O)C#N)NC,4.6413,77.71,-0.2452,-0.0783,0.1669,0.156351,37.444,-419.218211,-419.207675,-419.206731,-419.253992,9
99952,CC(C)(C(=O)C#C)OC,2.6486,78.84,-0.2602,-0.0591,0.2011,0.153831,38.395,-422.994952,-422.984126,-422.983182,-423.032152,9
99953,CC(C)(C(=O)C#N)OC,4.7834,73.4,-0.2791,-0.0858,0.1934,0.143033,36.77,-439.096403,-439.085749,-439.084805,-439.133119,9
99954,CC(C)(CO)C(=O)C=O,1.558,72.18,-0.249,-0.0948,0.1542,0.154754,37.642,-460.177599,-460.166925,-460.16598,-460.213151,9
99955,CC(O)(CO)C(=O)C=O,2.2025,65.51,-0.2455,-0.0841,0.1615,0.13117,36.234,-496.104798,-496.094443,-496.093498,-496.140297,9
99956,CCC(C)(C)C(=O)C=O,1.2603,79.19,-0.2469,-0.0934,0.1535,0.178407,38.793,-424.253685,-424.24285,-424.241906,-424.28958,9
99957,CCC(C)(O)C(=O)C=O,2.4847,72.44,-0.244,-0.083,0.161,0.153692,38.201,-460.17987,-460.168789,-460.167845,-460.216575,9
99958,CC(C)(C(=O)C=O)OC,2.1758,72.53,-0.2441,-0.0848,0.1593,0.153648,37.599,-460.168648,-460.157783,-460.156839,-460.204975,9
99959,CC(C)(C)C(C)(C)CO,1.3472,91.01,-0.2619,0.07,0.3319,0.24895,45.806,-390.69375,-390.68201,-390.681066,-390.728908,9
99960,CC(C)(C)C(C)(O)CO,2.2494,84.17,-0.2527,0.0615,0.3142,0.225261,44.504,-426.631141,-426.619569,-426.618624,-426.666623,9
99961,CC(C)(CO)C(C)(C)O,2.5705,84.39,-0.2607,0.0636,0.3243,0.224661,45.013,-426.626669,-426.614802,-426.613858,-426.662591,9
99962,CC(C)(O)C(C)(O)CO,2.1422,77.06,-0.2531,0.057,0.3102,0.202094,42.741,-462.568651,-462.557643,-462.556699,-462.603299,9
99963,CCC(C)(C)C(C)(C)C,0.0503,98.05,-0.2893,0.0713,0.3606,0.27251,46.969,-354.769362,-354.757493,-354.756549,-354.804625,9
99964,CCC(C)(C)C(C)(C)O,1.3767,91.32,-0.2597,0.065,0.3247,0.247916,46.381,-390.704043,-390.691826,-390.690882,-390.740822,9
99965,CCC(C)(O)C(C)(C)C,1.323,91.23,-0.257,0.0648,0.3217,0.248389,46.051,-390.70484,-390.692907,-390.691963,-390.740806,9
99966,CCC(C)(O)C(C)(C)O,0.0877,84.19,-0.2432,0.0602,0.3034,0.224655,45.01,-426.636858,-426.62511,-426.624166,-426.672488,9
99967,CC(C)(C)C(C)(C)OC,1.078,91.75,-0.2458,0.0746,0.3204,0.247779,45.772,-390.693679,-390.681581,-390.680637,-390.730477,9
99968,CC(C)(C(C)(C)OC)O,2.2575,84.7,-0.2492,0.0722,0.3214,0.224392,44.361,-426.630029,-426.618361,-426.617417,-426.665834,9
99969,CC(C#C)C(C)(C)CO,1.7647,87.28,-0.2581,0.0536,0.3117,0.20164,42.561,-388.258726,-388.247312,-388.246368,-388.294455,9
99970,CC(C#C)C(C)(O)CO,2.7414,80.33,-0.2528,0.0525,0.3053,0.17821,41.134,-424.190245,-424.179184,-424.17824,-424.225821,9
99971,CC(C#N)C(C)(C)CO,4.9388,81.96,-0.2796,0.0363,0.3159,0.191425,40.443,-404.368238,-404.357171,-404.356227,-404.403892,9
99972,CC(C#N)C(C)(O)CO,6.067,75.12,-0.2743,0.0369,0.3111,0.16797,39.03,-440.299746,-440.289037,-440.288093,-440.335182,9
99973,CC(C)(CO)C(N)C#N,3.8225,78.65,-0.2647,0.0277,0.2925,0.1806,40.003,-420.413479,-420.402507,-420.401563,-420.448962,9
99974,CC(C)(CO)C(O)C#C,0.3784,80.04,-0.2636,0.0305,0.294,0.178001,41.357,-424.185144,-424.173931,-424.172987,-424.22064,9
99975,CC(C)(CO)C(O)C#N,3.8897,74.89,-0.2788,0.0112,0.29,0.167661,39.284,-440.291923,-440.281078,-440.280134,-440.327284,9
99976,CC(N)(CO)C(N)C#N,2.0788,74.91,-0.2511,0.0151,0.2661,0.170231,38.861,-436.461795,-436.451346,-436.450402,-436.496657,9
99977,CC(N)(CO)C(O)C#N,4.1327,71.43,-0.2487,0.0123,0.261,0.157095,38.685,-456.339538,-456.328928,-456.327984,-456.374575,9
99978,CC(O)(CO)C(N)C#N,2.7301,71.72,-0.2628,0.0272,0.29,0.157493,38.341,-456.345744,-456.335301,-456.334357,-456.380621,9
99979,CC(O)(CO)C(O)C#C,1.5764,73.12,-0.2565,0.0308,0.2873,0.154565,39.928,-460.115081,-460.104223,-460.103279,-460.150321,9
99980,CC(O)(CO)C(O)C#N,5.1996,68.02,-0.2785,0.0113,0.2898,0.144239,37.85,-476.221403,-476.210936,-476.209992,-476.256443,9
99981,CCC(C)(C)C(C)C#C,0.6069,94.51,-0.2578,0.0543,0.3122,0.22522,43.743,-352.335539,-352.323965,-352.323021,-352.37146,9
99982,CCC(C)(C)C(C)C#N,4.012,89.08,-0.3079,0.037,0.3449,0.214996,41.647,-368.445408,-368.434162,-368.433218,-368.481296,9
99983,CCC(C)(C)C(N)C#N,2.8336,85.85,-0.266,0.0294,0.2954,0.20409,41.224,-384.490199,-384.479056,-384.478112,-384.525932,9
99984,CCC(C)(C)C(O)C#C,1.2464,87.32,-0.2618,0.032,0.2939,0.201449,42.601,-388.261771,-388.250359,-388.249415,-388.29758,9
99985,CCC(C)(C)C(O)C#N,3.3636,82.03,-0.294,0.0131,0.3071,0.191136,40.534,-404.368909,-404.357858,-404.356914,-404.404608,9
99986,CCC(C)(O)C(C)C#C,1.5792,87.57,-0.2555,0.049,0.3046,0.201329,42.7,-388.265807,-388.25439,-388.253446,-388.301598,9
99987,CCC(C)(O)C(C)C#N,4.7905,82.3,-0.2807,0.032,0.3127,0.191118,40.572,-404.375116,-404.364071,-404.363127,-404.410752,9
99988,CCC(C)(O)C(N)C#N,1.9996,78.79,-0.264,0.0249,0.289,0.180628,39.785,-420.423257,-420.412486,-420.411542,-420.458564,9
99989,CCC(C)(O)C(O)C#C,0.1333,80.47,-0.2514,0.031,0.2824,0.177568,41.543,-424.190876,-424.17962,-424.178676,-424.226539,9
99990,CCC(C)(O)C(O)C#N,3.84,75.3,-0.276,0.0124,0.2884,0.16736,39.395,-440.297407,-440.286584,-440.285639,-440.332811,9
99991,COC(C)(C)C(C)C#C,1.0819,87.79,-0.2513,0.0552,0.3065,0.200924,42.329,-388.256861,-388.245403,-388.244459,-388.292922,9
99992,COC(C)(C)C(C)C#N,3.8564,82.45,-0.2656,0.0372,0.3028,0.190658,40.264,-404.366107,-404.354976,-404.354032,-404.402129,9
99993,COC(C)(C)C(N)C#N,3.5438,79.07,-0.2614,0.0352,0.2966,0.180004,39.669,-420.41003,-420.399036,-420.398092,-420.446051,9
99994,COC(C)(C)C(O)C#C,1.6323,80.48,-0.2518,0.0336,0.2854,0.17722,41.183,-424.178891,-424.167572,-424.166627,-424.214915,9
99995,COC(C)(C)C(O)C#N,4.0383,75.36,-0.2682,0.0146,0.2828,0.166916,39.125,-440.286013,-440.27506,-440.274116,-440.321933,9
99996,CC(C)(CO)C(O)C=O,1.0852,75.03,-0.2623,-0.0407,0.2216,0.178901,39.271,-461.368832,-461.358182,-461.357238,-461.404042,9
99997,CC(C=O)C(C)(C)CO,3.2622,81.94,-0.2432,-0.019,0.2243,0.201511,41.458,-425.434666,-425.42317,-425.422226,-425.471307,9
99998,CC(C=O)C(C)(O)CO,4.3756,74.99,-0.2387,-0.0151,0.2236,0.178122,40.042,-461.369491,-461.358352,-461.357407,-461.405854,9
99999,CC(O)(CO)C(O)C=O,2.9357,67.89,-0.2647,-0.0342,0.2305,0.155191,37.974,-497.302404,-497.291999,-497.291055,-497.337474,9
100000,CCC(C)(C)C(C)C=O,2.7947,89.09,-0.2415,-0.0178,0.2237,0.225212,42.563,-389.510831,-389.499218,-389.498274,-389.547681,9
100001,CCC(C)(C)C(O)C=O,2.2067,82.27,-0.2685,-0.0381,0.2304,0.20221,40.592,-425.444327,-425.433379,-425.432435,-425.479968,9
100002,CCC(C)(C)N(C)C=O,4.1364,86.63,-0.2342,0.0339,0.2681,0.21528,41.05,-405.578251,-405.567184,-405.56624,-405.614256,9
100003,CCC(C)(O)C(C)C=O,2.9234,82.07,-0.2434,-0.0168,0.2266,0.201393,41.453,-425.444221,-425.43284,-425.431896,-425.480655,9
100004,CCC(C)(O)C(O)C=O,2.5645,75.08,-0.2619,-0.0337,0.2282,0.178055,39.741,-461.377224,-461.366302,-461.365358,-461.412957,9
100005,CC(C)(CO)N(C)C=O,4.1522,79.72,-0.2372,0.0341,0.2713,0.191654,39.921,-441.50118,-441.490212,-441.489268,-441.537103,9
100006,COC(C)(C)C(C)C=O,2.428,82.46,-0.2489,-0.0268,0.2221,0.20079,41.195,-425.431843,-425.420337,-425.419393,-425.468851,9
100007,COC(C)(C)C(O)C=O,2.5608,75.28,-0.2581,-0.0335,0.2247,0.177877,39.211,-461.366006,-461.355175,-461.354231,-461.401693,9
100008,CC1(CC1)C(C)(C)CO,1.3714,87.91,-0.2624,0.0737,0.3361,0.226453,42.169,-389.477193,-389.466163,-389.465219,-389.513263,9
100009,CC(C)(CO)C1(C)CO1,1.428,80.54,-0.2579,0.0661,0.324,0.20265,40.473,-425.40664400000003,-425.395932,-425.394988,-425.441903,9
100010,CC(C)(CO)C1(CC1)O,2.0289,80.62,-0.2455,0.0629,0.3083,0.203034,40.923,-425.40721,-425.396652,-425.395708,-425.441769,9
100011,CC(O)(CO)C1(C)CC1,2.3096,80.71,-0.252,0.0627,0.3147,0.203475,40.516,-425.412861,-425.402401,-425.401457,-425.447654,9
100012,CC(O)(CO)C1(C)CN1,2.6345,77.45,-0.2331,0.0556,0.2887,0.192246,39.56,-441.459311,-441.448962,-441.448018,-441.493794,9
100013,CC(O)(CO)C1(C)CO1,2.5455,73.58,-0.2547,0.0732,0.3278,0.179843,38.189,-461.346185,-461.336214,-461.33527,-461.380341,9
100014,CC(O)(CO)C1(O)CC1,2.9404,73.69,-0.2487,0.056,0.3047,0.180071,38.773,-461.341054,-461.331095,-461.330151,-461.375133,9
100015,CCC(C)(C)C1(CC1)C,0.1253,95.0,-0.2604,0.0778,0.3382,0.250222,43.251,-353.553108,-353.542086,-353.541142,-353.588275,9
100016,CCC(C)(C)C1(C)CO1,1.6271,87.92,-0.2572,0.0773,0.3346,0.225997,41.728,-389.482565,-389.471598,-389.470654,-389.518278,9
100017,CCC(C)(C)C1(CC1)O,1.3419,88.03,-0.2527,0.0732,0.3259,0.22625,42.252,-389.482722,-389.471873,-389.470929,-389.51774,9
100018,CCC(C)(O)C1(C)CC1,1.3243,88.07,-0.2561,0.0677,0.3237,0.226398,42.194,-389.485031,-389.474183,-389.473239,-389.519995,9
100019,CCC(C)(O)C1(C)CN1,2.8228,84.61,-0.231,0.0603,0.2913,0.215009,41.416,-405.533212,-405.522309,-405.521365,-405.568512,9
100020,CCC(C)(O)C1(C)CO1,1.7587,80.91,-0.258,0.0776,0.3356,0.2027,40.141,-425.42034,-425.409816,-425.408872,-425.45513,9
100021,CCC(C)(O)C1(O)CC1,0.4373,81.05,-0.253,0.0637,0.3167,0.202754,40.832,-425.415448,-425.404814,-425.40387,-425.450326,9
100022,CC1(CC1)C(C)(C)OC,1.0803,88.6,-0.2456,0.0795,0.3251,0.225658,41.971,-389.473697,-389.462585,-389.461641,-389.510106,9
100023,COC(C)(C)C1(C)CN1,2.6579,85.03,-0.2308,0.0744,0.3052,0.214774,40.934,-405.520981,-405.510085,-405.509141,-405.556549,9
100024,COC(C)(C)C1(C)CO1,2.0921,81.52,-0.2503,0.0762,0.3265,0.201692,40.311,-425.401444,-425.3907,-425.389756,-425.436532,9
100025,CC(C)(C1(CC1)O)OC,2.0929,81.66,-0.2388,0.0741,0.3129,0.202371,40.487,-425.404901,-425.394334,-425.39339,-425.439804,9
100026,CC(C)(CO)C1CC1O,2.2904,81.75,-0.255,0.0703,0.3253,0.203072,40.607,-425.401859,-425.391116,-425.390172,-425.436927,9
100027,CC(O)(CO)C1CC1O,3.9822,74.18,-0.2517,0.0588,0.3105,0.180645,38.404,-461.338059,-461.328142,-461.327198,-461.372194,9
100028,CC1CC1C(C)(C)CO,1.4027,88.94,-0.261,0.0713,0.3323,0.226731,41.838,-389.476293,-389.465161,-389.464217,-389.512406,9
100029,CC1CC1C(C)(O)CO,2.2379,82.07,-0.2478,0.0602,0.308,0.203459,40.305,-425.414075,-425.403483,-425.402539,-425.448959,9
100030,CC1CN1C(C)(C)CO,0.7448,86.14,-0.2146,0.0728,0.2874,0.214491,41.199,-405.513404,-405.502429,-405.501485,-405.549024,9
100031,CC1NC1C(C)(O)CO,3.0047,78.43,-0.2485,0.059,0.3075,0.192432,39.313,-441.45446,-441.444023,-441.443079,-441.489577,9
100032,CC1OC1C(C)(C)CO,2.7786,81.88,-0.2556,0.0678,0.3235,0.202499,40.278,-425.404529,-425.393573,-425.392628,-425.440439,9
100033,CC1OC1C(C)(O)CO,1.8447,74.45,-0.2581,0.0703,0.3285,0.179844,38.253,-461.34413,-461.334001,-461.333057,-461.37867,9
100034,CCC(C)(C)C1CC1C,0.0642,96.11,-0.2594,0.0745,0.3338,0.250279,43.03,-353.551982,-353.540674,-353.53973,-353.588351,9
100035,CCC(C)(C)C1CC1O,1.4305,88.85,-0.2542,0.072,0.3262,0.226735,41.757,-389.478233,-389.467371,-389.466427,-389.513363,9
100036,CCC(C)(C)C1CN1C,1.2243,93.03,-0.2145,0.0733,0.2878,0.23847,42.103,-369.582401,-369.571244,-369.5703,-369.618408,9
100037,CCC(C)(C)C1OC1C,1.6235,89.17,-0.2532,0.0752,0.3284,0.226289,41.424,-389.481325,-389.470271,-389.469327,-389.517131,9
100038,CCC(C)(O)C1CC1C,1.3971,88.98,-0.2601,0.0636,0.3236,0.226535,41.837,-389.48743,-389.476415,-389.47547,-389.52309,9
100039,CCC(C)(O)C1CC1O,2.8945,81.61,-0.2482,0.0628,0.311,0.203492,40.23,-425.411635,-425.40121,-425.400265,-425.446299,9
100040,CCC(C)(O)C1CN1C,1.0471,85.99,-0.2197,0.0647,0.2844,0.214661,41.042,-405.514241,-405.503315,-405.50237,-405.54972,9
100041,CCC(C)(O)C1NC1C,2.5738,85.57,-0.2459,0.066,0.3119,0.215819,40.395,-405.537613,-405.52708,-405.526136,-405.572475,9
100042,CCC(C)(O)C1OC1C,1.6537,81.73,-0.2593,0.08,0.3393,0.20286,39.872,-425.41984,-425.409291,-425.408347,-425.45485,9
100043,CN1CC1C(C)(C)CO,1.581,85.76,-0.2163,0.0666,0.2829,0.214889,40.918,-405.506492,-405.495494,-405.49455,-405.542321,9
100044,CN1CC1C(C)(O)CO,1.208,78.67,-0.2283,0.0535,0.2818,0.191976,39.001,-441.439893,-441.429552,-441.428608,-441.47496,9
100045,COC(C)(C)C1CC1C,1.2017,89.38,-0.2442,0.0769,0.3211,0.226095,41.587,-389.476087,-389.464999,-389.464055,-389.511849,9
100046,COC(C)(C)C1CC1O,1.545,82.46,-0.24,0.0774,0.3174,0.202284,40.392,-425.394529,-425.38367,-425.382726,-425.430584,9
100047,COC(C)(C)C1CN1C,2.2017,86.26,-0.215,0.0792,0.2942,0.214189,40.667,-405.501217,-405.490247,-405.489303,-405.537049,9
100048,COC(C)(C)C1NC1C,0.598,86.07,-0.2426,0.0739,0.3165,0.214891,40.67,-405.515768,-405.504813,-405.503869,-405.551796,9
100049,COC(C)(C)C1OC1C,1.7123,82.05,-0.2523,0.0824,0.3346,0.201572,40.183,-425.399513,-425.388482,-425.387538,-425.435681,9
100050,CC(C)(CO)C1CCC1,1.3492,88.51,-0.263,0.0729,0.3358,0.227605,40.285,-389.481445,-389.470787,-389.469842,-389.516819,9
100051,CC(C)(CO)C1CCO1,1.9473,80.92,-0.2448,0.0657,0.3105,0.204003,38.533,-425.407619,-425.397198,-425.396254,-425.442881,9
100052,CC(C)(CO)C1COC1,2.3746,80.73,-0.2422,0.0652,0.3074,0.203736,38.464,-425.399365,-425.388804,-425.38786,-425.43544,9
100053,CC(O)(CO)C1CCC1,2.2186,81.26,-0.2543,0.0561,0.3104,0.204583,38.597,-425.417203,-425.407113,-425.406169,-425.451778,9
100054,CC(O)(CO)C1CCO1,3.0747,74.13,-0.2518,0.0658,0.3176,0.181458,36.17,-461.344313,-461.334722,-461.333778,-461.378532,9
100055,CC(O)(CO)C1COC1,2.4507,73.53,-0.2523,0.0589,0.3112,0.181462,36.246,-461.333534,-461.323976,-461.323031,-461.367652,9
100056,CCC(C)(C)C1CCC1,0.0744,95.63,-0.2781,0.0766,0.3547,0.251219,41.449,-353.557697,-353.546924,-353.54598,-353.593115,9
100057,CCC(C)(C)C1CCO1,1.4649,88.4,-0.2403,0.0765,0.3167,0.227257,39.835,-389.483774,-389.473076,-389.472132,-389.519448,9
100058,CCC(C)(C)C1COC1,1.9609,87.73,-0.2411,0.0683,0.3094,0.227386,39.624,-389.475841,-389.465171,-389.464227,-389.511837,9
100059,CCC(C)(O)C1CCC1,1.3323,88.76,-0.2579,0.0644,0.3223,0.227449,40.336,-389.491334,-389.480789,-389.479845,-389.526356,9
100060,CCC(C)(O)C1CCO1,1.5884,81.56,-0.2505,0.0743,0.3248,0.204265,38.146,-425.419155,-425.409015,-425.40807,-425.453911,9
100061,CCC(C)(O)C1COC1,2.1977,81.0,-0.2444,0.056,0.3003,0.20373,38.47,-425.408919,-425.398558,-425.397614,-425.44412,9
100062,CC(C)(C1CCC1)OC,1.1572,89.08,-0.2464,0.0773,0.3237,0.227017,40.031,-389.479549,-389.46888,-389.467936,-389.515,9
100063,COC(C)(C)C1CCO1,1.6733,81.66,-0.2374,0.0784,0.3158,0.203141,38.306,-425.402517,-425.392016,-425.391072,-425.438205,9
100064,CC(C)(C1COC1)OC,3.0975,81.33,-0.2341,0.0676,0.3018,0.20318,38.249,-425.397025,-425.386525,-425.385581,-425.432595,9
100065,CC#CCC(C)(C)CO,1.1825,90.82,-0.2406,0.0557,0.2963,0.201635,42.063,-388.273656,-388.261717,-388.260773,-388.311846,9
100066,CC#CCC(C)(O)CO,2.0846,83.82,-0.237,0.0539,0.2909,0.178378,40.601,-424.203272,-424.191733,-424.190788,-424.241197,9
100067,CCC(C)(C)CC#CC,0.1428,98.22,-0.2404,0.0566,0.297,0.225172,43.277,-352.350679,-352.338582,-352.337638,-352.389135,9
100068,CCC(C)(O)CC#CC,1.1558,91.18,-0.2401,0.0496,0.2898,0.201409,42.207,-388.279576,-388.267666,-388.266722,-388.317671,9
100069,CC#CCC(C)(C)OC,1.0359,90.96,-0.2365,0.0597,0.2962,0.20101,41.833,-388.267211,-388.255224,-388.25428,-388.306021,9
100070,CC(=N)OC(C)(C)CO,3.2207,79.63,-0.2565,0.037,0.2936,0.190117,40.82,-441.494634,-441.483219,-441.482274,-441.531312,9
100071,CC(=O)CC(C)(C)CO,3.5361,82.21,-0.2389,-0.0122,0.2267,0.201407,41.435,-425.449856,-425.43836,-425.437416,-425.486742,9
100072,CC(=O)CC(C)(O)CO,4.1274,75.21,-0.2508,-0.0338,0.217,0.178937,38.838,-461.390535,-461.379988,-461.379043,-461.426213,9
100073,CC(=O)NC(C)(C)CO,4.6753,79.61,-0.2373,0.0365,0.2738,0.190322,41.219,-441.522369,-441.510659,-441.509714,-441.560787,9
100074,CC(=O)OC(C)(C)CO,3.0788,75.54,-0.26,0.0192,0.2792,0.177867,39.832,-461.405887,-461.394611,-461.393667,-461.442454,9
100075,CC(C)(C[NH3+])CC([O-])=O,19.0492,87.41,-0.1478,-0.0425,0.1053,0.192349,39.124,-441.435529,-441.425032,-441.424088,-441.470939,9
100076,CC(C)(CC(=O)N)CO,4.0715,78.57,-0.2412,0.0297,0.2709,0.191337,40.981,-441.52254,-441.511218,-441.510274,-441.559391,9
100077,CC(C)(CO)NC(=O)N,3.3165,75.45,-0.2462,0.0529,0.2991,0.180818,40.189,-457.584841,-457.574045,-457.573101,-457.620145,9
100078,CC(C)(CO)OC(=O)N,3.5847,71.82,-0.26,0.058,0.318,0.167791,39.335,-477.470201,-477.459372,-477.458428,-477.505719,9
100079,CC([NH3+])(CO)CC([O-])=O,5.4705,71.3,-0.2458,0.031,0.2768,0.169854,37.068,-477.460305,-477.450375,-477.449431,-477.494913,9
100080,CC(O)(C[NH3+])CC([O-])=O,7.0646,71.26,-0.2499,0.0262,0.2761,0.169917,37.267,-477.462565,-477.452597,-477.451653,-477.497352,9
100081,CC(O)(CO)CC(N)=O,4.5183,71.57,-0.2336,0.0373,0.2709,0.168677,38.992,-477.459267,-477.448754,-477.447809,-477.494673,9
100082,CCC(C)(C)CC(=O)C,2.4834,89.37,-0.2399,-0.0108,0.2292,0.224674,42.799,-389.528083,-389.516295,-389.515351,-389.565693,9
100083,CCC(C)(C)CC(=O)N,3.3649,85.72,-0.24,0.0307,0.2707,0.214923,42.204,-405.599317,-405.587813,-405.586868,-405.636197,9
100084,CCC(C)(C)NC(=O)C,3.4628,86.71,-0.236,0.037,0.273,0.21425,42.219,-405.600949,-405.589259,-405.588314,-405.638774,9
100085,CCC(C)(C)NC(=O)N,3.4501,82.82,-0.242,0.0581,0.3001,0.204159,41.562,-421.662334,-421.651249,-421.650305,-421.697949,9
100086,CCC(C)(C)OC(=O)C,1.878,82.52,-0.2588,0.0195,0.2783,0.201599,40.959,-425.484458,-425.473086,-425.472142,-425.5211,9
100087,CCC(C)(C)OC(=O)N,2.3012,78.82,-0.2589,0.0579,0.3168,0.191509,40.464,-441.548881,-441.537975,-441.53703,-441.584382,9
100088,CCC(C)([NH3+])CC([O-])=O,6.3316,78.31,-0.2448,0.0308,0.2756,0.193081,38.565,-441.534137,-441.523876,-441.522932,-441.569199,9
100089,CCC(C)(O)CC(C)=O,3.3167,82.5,-0.2366,-0.0097,0.2268,0.20148,41.394,-425.458293,-425.446945,-425.446001,-425.495096,9
100090,CCC(C)(O)CC(N)=O,4.1655,78.69,-0.2328,0.0376,0.2704,0.191698,40.633,-441.533935,-441.522991,-441.522047,-441.569903,9
100091,C[NH2+]C(C)(C)CC([O-])=O,14.9986,83.67,-0.1675,-0.0083,0.1592,0.192159,39.269,-441.459089,-441.448456,-441.447512,-441.494774,9
100092,CC(=O)CC(C)(C)OC,2.7372,82.51,-0.234,-0.0057,0.2282,0.200948,41.174,-425.447497,-425.436011,-425.435067,-425.484498,9
100093,CC(C)(CC(=O)N)OC,4.1578,78.78,-0.2331,0.0378,0.2709,0.191189,40.371,-441.521952,-441.510877,-441.509933,-441.558472,9
100094,CC(C)CC(C)(C)CO,1.3445,92.19,-0.263,0.073,0.336,0.248968,44.962,-390.699439,-390.687399,-390.686454,-390.736183,9
100095,CC(C)CC(C)(O)CO,2.3616,85.4,-0.2549,0.0604,0.3153,0.225689,43.476,-426.635157,-426.623538,-426.622593,-426.671461,9
100096,CC(C)OC(C)(C)CO,0.3384,85.7,-0.241,0.0695,0.3105,0.224057,44.027,-426.629373,-426.617316,-426.616372,-426.666625,9
100097,CC(O)CC(C)(C)CO,2.2193,85.24,-0.254,0.0635,0.3175,0.225573,43.726,-426.628581,-426.61684,-426.615896,-426.665129,9
100098,CC(O)CC(C)(O)CO,3.9206,78.41,-0.2425,0.052,0.2945,0.202659,41.741,-462.567209,-462.556058,-462.555113,-462.60345,9
100099,CCC(C)(C)CC(C)C,0.0914,99.32,-0.2899,0.0726,0.3625,0.272676,46.063,-354.775601,-354.763443,-354.762499,-354.81242,9
100100,CCC(C)(C)CC(C)O,1.3555,92.38,-0.2571,0.0663,0.3234,0.248868,44.995,-390.705136,-390.693143,-390.692198,-390.742203,9
100101,CCC(C)(C)OC(C)C,1.0287,92.67,-0.2399,0.0739,0.3138,0.24785,45.107,-390.707039,-390.694941,-390.693997,-390.744048,9
100102,CCC(C)(O)CC(C)C,1.2101,92.54,-0.2558,0.0621,0.3179,0.248673,45.087,-390.710189,-390.698163,-390.697218,-390.747012,9
100103,CCC(C)(O)CC(C)O,3.2221,85.64,-0.2439,0.056,0.2999,0.225816,43.377,-426.641815,-426.630322,-426.629378,-426.677852,9
100104,CC(C)CC(C)(C)OC,1.2717,92.74,-0.2463,0.075,0.3213,0.248291,44.755,-390.697458,-390.685357,-390.684413,-390.734732,9
100105,COC(C)(C)CC(C)O,3.1318,85.77,-0.2418,0.0684,0.3102,0.225231,43.06,-426.630047,-426.618402,-426.617457,-426.66684,9
100106,CC(C)(CC1CC1)CO,1.2907,88.87,-0.263,0.0718,0.3348,0.226712,41.32,-389.479381,-389.468346,-389.467402,-389.515383,9
100107,CC(C)(CO)CC1CO1,2.6888,82.08,-0.2626,0.069,0.3316,0.20275,39.562,-425.402847,-425.392038,-425.391093,-425.438939,9
100108,CC(C)(CN1CC1)CO,2.1548,86.12,-0.2304,0.0716,0.302,0.215176,40.117,-405.513628,-405.502837,-405.501893,-405.549228,9
100109,CC(C)(CO)OC1CC1,0.4578,82.4,-0.2361,0.0708,0.3068,0.202227,40.107,-425.401546,-425.390716,-425.389772,-425.437751,9
100110,CC(O)(CO)CC1CC1,2.5765,81.53,-0.2562,0.0669,0.3231,0.203871,39.605,-425.414254,-425.403799,-425.402854,-425.449532,9
100111,CC(O)(CO)CC1CN1,3.7451,78.45,-0.2364,0.0567,0.2931,0.192421,38.792,-441.452519,-441.442103,-441.441158,-441.487849,9
100112,CC(O)(CO)CC1CO1,3.1574,75.03,-0.2557,0.0593,0.315,0.179612,38.075,-461.33604,-461.325689,-461.324744,-461.3714,9
100113,CC(O)(CO)CN1CC1,2.8593,79.0,-0.238,0.051,0.289,0.191983,38.305,-441.446078,-441.435871,-441.434927,-441.481219,9
100114,CCC(C)(C)CC1CC1,0.0826,96.1,-0.2672,0.0769,0.3441,0.250406,42.443,-353.555348,-353.544188,-353.543244,-353.591535,9
100115,CCC(C)(C)CC1CO1,1.673,89.24,-0.2619,0.0747,0.3366,0.226399,40.73,-389.479114,-389.468134,-389.46719,-389.515583,9
100116,CCC(C)(C)CN1CC1,1.0314,93.33,-0.2299,0.0782,0.3081,0.238749,41.315,-369.590759,-369.579814,-369.57887,-369.626553,9
100117,CCC(C)(C)OC1CC1,1.0234,89.35,-0.2349,0.0809,0.3158,0.225867,41.27,-389.479496,-389.468574,-389.46763,-389.515465,9
100118,CCC(C)(O)CC1CC1,1.2109,89.08,-0.2522,0.0625,0.3147,0.226517,41.398,-389.486371,-389.47536,-389.474415,-389.522746,9
100119,CCC(C)(O)CC1CO1,2.6795,82.26,-0.2587,0.0608,0.3195,0.202779,39.551,-425.41105,-425.400411,-425.399467,-425.446584,9
100120,CCC(C)(O)CN1CC1,2.023,86.44,-0.2298,0.061,0.2908,0.214799,40.282,-405.521411,-405.510625,-405.50968,-405.55708,9
100121,CC(C)(CC1CC1)OC,1.0495,89.39,-0.246,0.0791,0.3251,0.226167,41.055,-389.475648,-389.464622,-389.463677,-389.511835,9
100122,COC(C)(C)CC1CO1,2.8718,81.85,-0.2507,0.0709,0.3216,0.202335,39.269,-425.398347,-425.38757,-425.386626,-425.434516,9
100123,CC(C)(CN1CC1)OC,0.6461,86.6,-0.2326,0.0836,0.3162,0.214364,40.021,-405.509439,-405.498537,-405.497593,-405.545569,9
100124,CCC(C)(C)OC=NC,2.9853,90.84,-0.2406,0.0328,0.2735,0.213389,41.741,-405.559528,-405.547976,-405.547031,-405.596257,9
100125,CC(C)(CO)OC=NC,2.1781,83.7,-0.2418,0.0328,0.2745,0.189612,40.654,-441.48171,-441.470198,-441.469253,-441.518586,9
100126,CC(C)(CCC#C)CO,1.4129,88.17,-0.2574,0.0602,0.3175,0.201898,41.921,-388.260107,-388.248657,-388.247712,-388.296689,9
100127,CC(C)(CCC#N)CO,4.0197,83.02,-0.2776,0.04,0.3176,0.191711,39.776,-404.36933,-404.358265,-404.357321,-404.405701,9
100128,CC(C)(CO)NCC#N,3.9143,79.92,-0.244,0.0266,0.2706,0.180246,39.168,-420.40462,-420.393728,-420.392784,-420.440774,9
100129,CC(C)(CO)OCC#C,0.6911,81.58,-0.2504,0.0387,0.2892,0.177453,40.537,-424.176748,-424.165475,-424.16453,-424.213585,9
100130,CC(C)(CO)OCC#N,3.7919,75.5,-0.2788,0.0173,0.2961,0.167312,38.441,-440.283949,-440.273179,-440.272234,-440.320024,9
100131,CC(O)(CO)CCC#C,2.729,81.11,-0.2536,0.0565,0.3102,0.178672,40.426,-424.193252,-424.18226,-424.181316,-424.229255,9
100132,CC(O)(CO)CCC#N,5.3971,75.99,-0.2742,0.0425,0.3167,0.168488,38.266,-440.302857,-440.29225,-440.291306,-440.338696,9
100133,CCC(C)(C)CCC#C,0.9239,95.52,-0.2558,0.0599,0.3156,0.22552,43.094,-352.335916,-352.324306,-352.323362,-352.372831,9
100134,CCC(C)(C)CCC#N,4.3596,90.31,-0.3072,0.0404,0.3476,0.215318,40.966,-368.445246,-368.434013,-368.433069,-368.481975,9
100135,CCC(C)(C)NCC#N,4.4847,87.26,-0.2413,0.0282,0.2694,0.203742,40.43,-384.481081,-384.469958,-384.469014,-384.517714,9
100136,CCC(C)(C)OCC#C,1.1025,87.33,-0.2559,0.0369,0.2929,0.201188,41.675,-388.254598,-388.24335,-388.242406,-388.290834,9
100137,CCC(C)(C)OCC#N,3.7711,82.4,-0.279,0.0166,0.2956,0.190936,39.61,-404.362096,-404.351228,-404.350284,-404.398102,9
100138,CCC(C)(O)CCC#C,1.3123,88.48,-0.2527,0.0578,0.3105,0.20166,42.008,-388.268586,-388.257224,-388.25628,-388.305,9
100139,CCC(C)(O)CCC#N,4.0617,83.37,-0.2804,0.0408,0.3212,0.19161,39.78,-404.377887,-404.366956,-404.366011,-404.414041,9
100140,CC(C)(CCC#C)OC,1.932,88.77,-0.2487,0.0622,0.3109,0.201205,41.722,-388.256581,-388.245109,-388.244165,-388.29346,9
100141,CC(C)(CCC#N)OC,5.2898,83.57,-0.2643,0.0432,0.3075,0.191068,39.561,-404.366256,-404.355168,-404.354224,-404.402965,9
100142,CC(C)(CCC=O)CO,3.0863,83.31,-0.2482,-0.0186,0.2296,0.201709,40.693,-425.438021,-425.426561,-425.425616,-425.475314,9
100143,CC(C)(CNC=O)CO,3.3811,79.59,-0.2503,0.0314,0.2817,0.191799,39.765,-441.511969,-441.500862,-441.499918,-441.548665,9
100144,CC(C)(CO)COC=O,4.919,76.44,-0.2778,0.0088,0.2866,0.178841,38.659,-461.383765,-461.372779,-461.371834,-461.420456,9
100145,CC(C)(CO)OCC=O,3.0682,76.01,-0.2542,-0.0246,0.2296,0.176999,39.533,-461.358471,-461.347055,-461.346111,-461.396313,9
100146,CC(O)(CO)CCC=O,4.4178,76.3,-0.245,-0.0148,0.2302,0.178531,39.179,-461.371428,-461.36043,-461.359486,-461.408139,9
100147,CC(O)(CO)CNC=O,4.1822,72.96,-0.2466,0.0362,0.2828,0.168622,38.161,-477.446314,-477.435668,-477.434723,-477.482592,9
100148,CC(O)(CO)COC=N,1.6514,73.47,-0.2591,0.0198,0.2789,0.168362,37.795,-477.414207,-477.403762,-477.402817,-477.450043,9
100149,CC(O)(CO)COC=O,2.0241,68.93,-0.2736,0.0028,0.2764,0.155919,36.938,-497.317498,-497.307129,-497.306185,-497.35339,9
100150,CCC(C)(C)CCC=O,2.924,90.61,-0.2471,-0.0177,0.2295,0.225235,41.904,-389.51407,-389.502409,-389.501465,-389.551847,9
100151,CCC(C)(C)CNC=O,3.5269,86.67,-0.2498,0.0313,0.2811,0.215318,40.988,-405.589019,-405.577746,-405.576802,-405.625839,9
100152,CCC(C)(C)COC=O,4.0389,83.57,-0.2773,0.0094,0.2867,0.202443,39.867,-425.461659,-425.450511,-425.449567,-425.498537,9
100153,CCC(C)(C)OCC=O,3.0777,83.0,-0.2536,-0.0243,0.2293,0.200602,40.716,-425.43635,-425.424818,-425.423873,-425.474241,9
100154,CCC(C)(O)CCC=O,3.128,83.82,-0.2473,-0.0172,0.2301,0.201677,40.653,-425.446455,-425.435175,-425.434231,-425.483351,9
100155,CCC(C)(O)CNC=O,3.599,80.28,-0.2471,0.0344,0.2815,0.19192,39.503,-441.521715,-441.510853,-441.509909,-441.558004,9
100156,CCC(C)(O)COC=O,4.5069,76.19,-0.2691,0.017,0.2861,0.178842,38.831,-461.392889,-461.381977,-461.381033,-461.429112,9
100157,CC(C)(CCC=O)OC,3.6685,83.87,-0.2442,-0.0139,0.2302,0.201219,40.413,-425.434823,-425.423417,-425.422473,-425.472136,9
100158,CC(C)(CNC=O)OC,3.9699,80.33,-0.2462,0.0369,0.2831,0.191228,39.453,-441.510502,-441.499375,-441.49843,-441.547661,9
100159,CC(C)(COC=O)OC,3.7079,76.83,-0.2637,0.0063,0.2701,0.178226,38.465,-461.379206,-461.368182,-461.367238,-461.41625,9
100160,CC#CC(C)(CO)C=O,3.202,81.09,-0.2377,-0.0169,0.2208,0.154305,38.503,-423.005345,-422.993876,-422.992932,-423.044046,9
100161,CC#CC(O)(CO)C=O,4.8472,74.96,-0.2467,-0.0355,0.2112,0.130963,36.862,-458.934099,-458.923199,-458.922255,-458.971727,9
100162,CCC(C)(C=O)C#CC,2.651,89.25,-0.2402,-0.0248,0.2153,0.178063,39.646,-387.085543,-387.074048,-387.073104,-387.123693,9
100163,CCC(O)(C=O)C#CC,3.5632,82.27,-0.2446,-0.0329,0.2117,0.154001,38.691,-423.011152,-422.999777,-422.998833,-423.048882,9
100164,CNC(C)(C=O)C#CC,2.0588,86.05,-0.2187,-0.0274,0.1913,0.16676,38.986,-403.120309,-403.108956,-403.108012,-403.158166,9
100165,COC(C)(C=O)C#CC,1.7158,82.92,-0.2382,-0.0346,0.2036,0.15361,38.227,-422.996598,-422.985217,-422.984273,-423.035116,9
100166,CC(=O)C(C)(CO)C=O,1.7686,72.47,-0.2498,-0.0518,0.198,0.154496,37.693,-460.186842,-460.176105,-460.17516,-460.222763,9
100167,CC(=O)C(O)(CO)C=O,3.2046,65.84,-0.2431,-0.0518,0.1913,0.130558,36.333,-496.114296,-496.103818,-496.102874,-496.150456,9
100168,CC(CO)(C=O)C(N)=O,1.1975,68.7,-0.2493,-0.0406,0.2087,0.144932,36.61,-476.261785,-476.251553,-476.250608,-476.297087,9
100169,CCC(C)(C=O)C(C)=O,2.9396,78.85,-0.2461,-0.0403,0.2059,0.177473,39.19,-424.260613,-424.249409,-424.248465,-424.297537,9
100170,CCC(C)(C=O)C(N)=O,1.7225,75.82,-0.2481,-0.0463,0.2017,0.168149,38.041,-440.338249,-440.327697,-440.326753,-440.373975,9
100171,CCC(O)(C=O)C(C)=O,2.6568,72.28,-0.2472,-0.0464,0.2008,0.153428,38.156,-460.188974,-460.177897,-460.176953,-460.226426,9
100172,CCC(O)(C=O)C(N)=O,4.6806,68.85,-0.243,-0.0401,0.203,0.143668,37.432,-476.26412,-476.25354,-476.252595,-476.300019,9
100173,CNC(C)(C=O)C(C)=O,1.8428,76.19,-0.2257,-0.0477,0.178,0.166842,38.198,-440.301195,-440.290423,-440.289478,-440.337365,9
100174,CNC(C)(C=O)C(N)=O,2.658,72.63,-0.2296,-0.037,0.1926,0.157236,37.172,-456.380262,-456.370026,-456.369082,-456.41538,9
100175,COC(C)(C=O)C(C)=O,3.4687,72.41,-0.2464,-0.0333,0.2131,0.153308,37.774,-460.177468,-460.16643,-460.165486,-460.214347,9
100176,COC(C)(C=O)C(N)=O,1.8267,69.27,-0.243,-0.0481,0.1949,0.144157,36.473,-476.252105,-476.241952,-476.241008,-476.287004,9
100177,NC(=O)C(O)(CO)C=O,3.0794,61.64,-0.2562,-0.0432,0.213,0.122181,34.412,-512.1943,-512.184759,-512.183815,-512.228808,9
100178,CC(C)C(C)(CO)C=O,2.7688,81.47,-0.2411,-0.017,0.2241,0.201586,41.45,-425.436089,-425.424615,-425.42367,-425.472458,9
100179,CC(C)C(O)(CO)C=O,1.5005,74.64,-0.2475,-0.0386,0.2089,0.179467,38.872,-461.371097,-461.360515,-461.35957,-461.406751,9
100180,CC(O)C(C)(CO)C=O,3.7711,74.7,-0.2481,-0.031,0.217,0.178795,39.452,-461.368024,-461.357139,-461.356195,-461.403617,9
100181,CC(O)C(O)(CO)C=O,4.007,67.5,-0.2433,-0.0243,0.219,0.155134,38.26,-497.298109,-497.287571,-497.286627,-497.333288,9
100182,CCC(C)(C=O)C(C)C,2.3624,88.56,-0.2439,-0.0215,0.2225,0.225002,42.726,-389.512223,-389.500504,-389.49956,-389.548955,9
100183,CCC(C)(C=O)C(C)O,2.8824,81.61,-0.252,-0.0363,0.2157,0.202451,40.677,-425.444882,-425.433891,-425.432946,-425.480476,9
100184,CCC(O)(C=O)C(C)C,2.7673,81.63,-0.2484,-0.0248,0.2236,0.201094,41.698,-425.444599,-425.43308,-425.432136,-425.480988,9
100185,CCC(O)(C=O)C(C)O,3.8018,74.48,-0.25,-0.0258,0.2242,0.178036,39.977,-461.373464,-461.362479,-461.361535,-461.409138,9
100186,CN(C)C(C)(CO)C=O,3.1648,78.59,-0.221,-0.0183,0.2027,0.190097,40.406,-441.46596,-441.454723,-441.453779,-441.501981,9
100187,COC(C)(C=O)C(C)C,2.5485,82.44,-0.2378,-0.0258,0.212,0.200968,41.172,-425.429295,-425.417886,-425.416942,-425.465527,9
100188,COC(C)(C=O)C(C)O,2.6314,75.05,-0.24,-0.0254,0.2146,0.177452,40.014,-461.35937,-461.348137,-461.347193,-461.395552,9
100189,CC(CO)(C=O)C1CC1,2.7128,78.32,-0.2412,-0.0178,0.2234,0.179506,37.646,-424.213996,-424.203552,-424.202608,-424.250215,9
100190,CC(CO)(C=O)C1CN1,1.6262,75.59,-0.2435,-0.0243,0.2192,0.16838,36.673,-440.254017,-440.243643,-440.242698,-440.290028,9
100191,CC(CO)(C=O)C1CO1,1.931,71.17,-0.2464,-0.0236,0.2228,0.155826,35.808,-460.137369,-460.127239,-460.126295,-460.173025,9
100192,CC(CO)(C=O)N1CC1,3.6293,75.76,-0.2387,-0.0159,0.2228,0.167582,36.748,-440.248424,-440.238208,-440.237264,-440.283815,9
100193,CCC(C)(C=O)C1CC1,2.5424,85.87,-0.2412,-0.0173,0.2239,0.20336,38.758,-388.291921,-388.28145,-388.280505,-388.327414,9
100194,CCC(C)(C=O)C1CO1,3.4554,78.68,-0.2519,-0.0283,0.2236,0.179022,37.096,-424.213534,-424.203203,-424.202259,-424.249296,9
100195,CCC(C)(C=O)N1CC1,1.7287,83.03,-0.2172,-0.0286,0.1886,0.191069,38.015,-404.324774,-404.314382,-404.313437,-404.360393,9
100196,CCC(O)(C=O)C1CC1,2.7384,78.81,-0.2457,-0.0233,0.2225,0.179101,37.853,-424.223377,-424.212975,-424.21203,-424.258846,9
100197,CCC(O)(C=O)C1CN1,3.6033,74.95,-0.248,-0.0319,0.2162,0.168076,36.781,-440.263139,-440.252912,-440.251968,-440.298508,9
100198,CCC(O)(C=O)C1CO1,3.8622,71.56,-0.2522,-0.03,0.2222,0.155106,36.072,-460.14186,-460.131682,-460.130738,-460.177412,9
100199,COC(C)(C=O)C1CC1,1.7832,79.46,-0.2386,-0.0273,0.2112,0.179109,37.271,-424.211292,-424.201014,-424.20007,-424.2466,9
100200,COC(C)(C=O)C1CN1,2.421,76.27,-0.2434,-0.035,0.2083,0.168176,36.176,-440.252133,-440.242038,-440.241094,-440.287292,9
100201,COC(C)(C=O)C1CO1,1.7185,72.1,-0.2484,-0.0397,0.2087,0.154979,35.541,-460.130016,-460.119934,-460.118989,-460.165464,9
100202,OCC(O)(C=O)C1CC1,1.7054,71.84,-0.2458,-0.0382,0.2077,0.157493,34.962,-460.152078,-460.142699,-460.141755,-460.18629,9
100203,OCC(O)(C=O)C1CN1,0.9652,68.02,-0.2487,-0.0461,0.2025,0.146324,33.979,-476.19155,-476.182295,-476.181351,-476.225748,9
100204,OCC(O)(C=O)C1CO1,1.9654,64.67,-0.2522,-0.0445,0.2077,0.133443,33.24,-496.06979,-496.060633,-496.059689,-496.103965,9
100205,CC(CN)(CC#N)C#N,6.2536,76.13,-0.2644,0.0128,0.2772,0.14672,35.961,-398.153186,-398.143066,-398.142122,-398.18822,9
100206,CC(CO)(CC#C)C#C,1.4801,83.34,-0.2543,0.0405,0.2948,0.154462,39.457,-385.817977,-385.807199,-385.806254,-385.853317,9
100207,CC(CO)(CC#C)C#N,3.0265,77.31,-0.2765,0.0229,0.2994,0.144508,37.012,-401.927608,-401.917368,-401.916424,-401.962651,9
100208,CC(CO)(CC#N)C#C,2.9812,77.59,-0.2774,0.0224,0.2998,0.14465,36.865,-401.927942,-401.917786,-401.916842,-401.962886,9
100209,CC(CO)(CC#N)C#N,4.6021,72.48,-0.3019,0.0052,0.3071,0.134195,34.966,-418.032919,-418.023037,-418.022093,-418.067813,9
100210,CCC(C)(CC#C)C#C,0.1906,90.16,-0.2567,0.0381,0.2947,0.178106,40.595,-349.896881,-349.885994,-349.885049,-349.93234,9
100211,CCC(C)(CC#C)C#N,3.8784,84.58,-0.2733,0.0318,0.3051,0.167777,38.517,-366.004249,-365.993672,-365.992728,-366.039572,9
100212,CCC(C)(CC#N)C#C,4.0758,84.68,-0.2743,0.0274,0.3017,0.167787,38.492,-366.003991,-365.993447,-365.992503,-366.03928,9
100213,CCC(C)(CC#N)C#N,5.9096,79.56,-0.3262,0.0116,0.3379,0.157464,36.476,-382.11012,-382.099889,-382.098945,-382.14532,9
100214,CCC(N)(CC#C)C#N,4.3315,81.24,-0.2621,0.024,0.2861,0.156717,38.077,-382.048084,-382.037636,-382.036692,-382.083245,9
100215,CCC(N)(CC#N)C#C,3.8118,81.31,-0.2565,0.0228,0.2794,0.157009,37.96,-382.050186,-382.039782,-382.038838,-382.085357,9
100216,CCC(N)(CC#N)C#N,5.6616,76.29,-0.2787,0.004,0.2827,0.146335,36.102,-398.153631,-398.143527,-398.142583,-398.188656,9
100217,CCC(O)(CC#C)C#C,1.3573,83.48,-0.2579,0.0279,0.2858,0.154171,39.499,-385.822312,-385.811574,-385.810629,-385.857691,9
100218,CCC(O)(CC#C)C#N,3.3106,77.78,-0.2846,0.0161,0.3007,0.144163,37.069,-401.931563,-401.921353,-401.920409,-401.966567,9
100219,CCC(O)(CC#N)C#C,4.903,77.78,-0.2774,0.0155,0.2928,0.143728,37.38,-401.926241,-401.915879,-401.914935,-401.961435,9
100220,CCC(O)(CC#N)C#N,6.0591,72.76,-0.3159,-0.0041,0.3118,0.133365,35.48,-418.03329,-418.023193,-418.022249,-418.06847,9
100221,CNC(C)(CC#C)C#N,4.2487,81.34,-0.2444,0.0275,0.272,0.156364,37.932,-382.037729,-382.027277,-382.026333,-382.072892,9
100222,CNC(C)(CC#N)C#C,3.9979,81.38,-0.2404,0.026,0.2664,0.15634,37.883,-382.038303,-382.027846,-382.026902,-382.073578,9
100223,CNC(C)(CC#N)C#N,6.0519,76.34,-0.2592,0.0095,0.2687,0.145939,35.955,-398.143411,-398.13326,-398.132316,-398.178557,9
100224,COC(C)(CC#C)C#C,1.0592,83.47,-0.2561,0.0314,0.2875,0.153885,39.062,-385.810867,-385.800178,-385.799233,-385.846195,9
100225,COC(C)(CC#C)C#N,3.2797,77.68,-0.2682,0.0167,0.2849,0.143361,37.147,-401.916042,-401.905586,-401.904642,-401.951446,9
100226,COC(C)(CC#N)C#C,4.7031,77.78,-0.2751,0.0185,0.2936,0.143501,37.006,-401.917904,-401.907493,-401.906549,-401.95334,9
100227,COC(C)(CC#N)C#N,5.902,72.84,-0.2977,0.0001,0.2977,0.133091,35.094,-418.022034,-418.011933,-418.010989,-418.057303,9
100228,NC(CO)(CC#C)C#N,4.9523,74.0,-0.2722,0.0179,0.2901,0.133835,36.132,-417.970795,-417.960872,-417.959928,-418.005471,9
100229,NC(CO)(CC#N)C#C,3.402,74.2,-0.2595,0.0207,0.2802,0.134037,36.198,-417.974691,-417.964768,-417.963824,-418.009403,9
100230,NC(CO)(CC#N)C#N,5.7901,69.23,-0.2768,0.0032,0.2801,0.123119,34.548,-434.073624,-434.063853,-434.062909,-434.108451,9
100231,NCC(N)(CC#C)C#N,3.8062,77.85,-0.2478,0.0212,0.269,0.146261,37.396,-398.092835,-398.082601,-398.081657,-398.127753,9
100232,NCC(N)(CC#N)C#N,7.5258,72.86,-0.2683,0.0101,0.2785,0.135754,35.478,-414.194877,-414.18492,-414.183976,-414.229763,9
100233,NCC(O)(CC#C)C#N,3.0378,74.44,-0.2506,0.0131,0.2638,0.133624,36.456,-417.975563,-417.965531,-417.964587,-418.010401,9
100234,NCC(O)(CC#N)C#N,7.6276,69.32,-0.2889,0.0075,0.2964,0.123514,34.008,-434.0804,-434.070855,-434.069911,-434.11502,9
100235,OCC(O)(CC#C)C#C,2.0655,76.4,-0.252,0.021,0.273,0.130808,37.989,-421.743531,-421.733023,-421.732079,-421.77914,9
100236,OCC(O)(CC#C)C#N,2.8326,70.41,-0.2734,0.0139,0.2873,0.121105,35.316,-437.851897,-437.842122,-437.841178,-437.886632,9
100237,OCC(O)(CC#N)C#C,3.9825,71.08,-0.2822,0.011,0.2933,0.120302,36.205,-437.850419,-437.840166,-437.839222,-437.885698,9
100238,OCC(O)(CC#N)C#N,5.6806,65.67,-0.3112,-0.0027,0.3085,0.110756,33.296,-453.956917,-453.947497,-453.946553,-453.991479,9
100239,CC(CO)(CC#C)C=O,2.552,77.35,-0.2553,-0.0374,0.2179,0.155428,37.381,-423.00114,-422.990883,-422.989938,-423.036174,9
100240,CC(CO)(CC#N)C=O,2.1175,72.36,-0.2712,-0.0517,0.2195,0.145093,35.341,-439.107907,-439.097997,-439.097053,-439.142827,9
100241,CCC(C)(CC#C)C=O,2.2755,84.49,-0.2448,-0.0237,0.2211,0.178032,39.459,-387.074087,-387.063194,-387.062249,-387.109979,9
100242,CCC(C)(CC#N)C=O,5.3196,79.19,-0.2644,-0.0395,0.2248,0.167746,37.349,-403.181519,-403.170937,-403.169992,-403.217578,9
100243,CCC(O)(CC#C)C=O,1.5747,77.74,-0.2463,-0.0304,0.2159,0.154593,37.914,-423.004739,-422.994242,-422.993297,-423.040424,9
100244,CCC(O)(CC#N)C=O,5.4884,72.55,-0.2701,-0.0432,0.2269,0.143744,36.359,-439.107709,-439.097301,-439.096356,-439.143625,9
100245,CNC(C)(CC#N)C=O,5.3185,76.24,-0.2489,-0.039,0.2099,0.156216,36.831,-419.217698,-419.207174,-419.20623,-419.25385,9
100246,COC(C)(CC#C)C=O,1.7479,77.44,-0.2425,-0.0336,0.2089,0.153617,38.058,-422.988667,-422.977868,-422.976924,-423.024921,9
100247,COC(C)(CC#N)C=O,4.1582,72.53,-0.2589,-0.0492,0.2097,0.143381,35.981,-439.096201,-439.085763,-439.084819,-439.132302,9
100248,OCC(O)(CC#C)C=O,1.4454,70.31,-0.2498,-0.0426,0.2072,0.132266,35.617,-458.928277,-458.918505,-458.917561,-458.962969,9
100249,OCC(O)(CC#N)C=O,3.4304,65.45,-0.2669,-0.0572,0.2097,0.121903,33.588,-475.034915,-475.025492,-475.024548,-475.06946,9
100250,CC#CC(C)(CO)CO,2.3747,83.61,-0.245,0.0452,0.2902,0.179344,40.161,-424.199553,-424.188069,-424.187125,-424.237746,9
100251,CC#CC(CO)(CO)O,1.8161,76.54,-0.2418,0.0327,0.2745,0.155783,38.782,-460.125716,-460.114685,-460.113741,-460.162935,9
100252,CCC(C)(CC)C#CC,0.2113,98.03,-0.2395,0.0652,0.3047,0.225411,43.39,-352.348497,-352.336297,-352.335353,-352.386977,9
100253,CCC(C)(CO)C#CC,1.4461,90.81,-0.2422,0.0568,0.299,0.201921,42.147,-388.272545,-388.260494,-388.25955,-388.311064,9
100254,CCC(C)(OC)C#CC,0.932,91.22,-0.2398,0.0528,0.2925,0.201135,41.894,-388.262509,-388.250499,-388.249555,-388.300809,9
100255,CCC(CC)(C#CC)O,1.808,91.18,-0.2472,0.0444,0.2916,0.201707,42.257,-388.277977,-388.266005,-388.265061,-388.315928,9
100256,CCC(O)(CO)C#CC,2.8444,83.7,-0.2464,0.0334,0.2798,0.178566,40.643,-424.203776,-424.192117,-424.191173,-424.242636,9
100257,COC(C)(CO)C#CC,2.6611,84.02,-0.246,0.0359,0.2819,0.178255,40.161,-424.191518,-424.179938,-424.178994,-424.229623,9
100258,CC(=O)C(C)(CO)CO,2.7707,73.92,-0.2392,-0.0078,0.2314,0.178255,40.222,-461.371631,-461.360306,-461.359362,-461.408262,9
100259,CC(=O)C(CO)(CO)O,0.7443,67.57,-0.2443,-0.029,0.2153,0.156473,37.314,-497.309685,-497.29952,-497.298576,-497.344693,9
100260,CC(C[NH3+])(CO)C([O-])=O,6.2429,70.82,-0.2554,0.0173,0.2727,0.170961,36.174,-477.459333,-477.449726,-477.448782,-477.493363,9
100261,CC(CO)(CO)C(=O)N,2.2486,70.64,-0.2406,0.0261,0.2666,0.169745,38.351,-477.451439,-477.441122,-477.440178,-477.486527,9
100262,CCC(C)(CC)C(=O)C,2.4642,88.37,-0.2355,-0.008,0.2275,0.225393,42.712,-389.524178,-389.512513,-389.511569,-389.560911,9
100263,CCC(C)(CC)C(=O)N,3.246,84.71,-0.2384,0.0343,0.2727,0.214754,42.539,-405.596656,-405.584971,-405.584027,-405.634002,9
100264,CCC(C)(C[NH3+])C([O-])=O,5.9613,77.95,-0.2436,0.0318,0.2754,0.193646,38.536,-441.528125,-441.517844,-441.5169,-441.562882,9
100265,CCC(C)(CO)C(C)=O,1.3527,81.33,-0.2379,-0.0097,0.2281,0.201912,41.468,-425.448944,-425.437389,-425.436444,-425.485949,9
100266,CCC(C)(CO)C(N)=O,2.0417,77.72,-0.2406,0.0342,0.2748,0.191305,41.322,-441.521817,-441.510251,-441.509307,-441.558843,9
100267,CCC(C)([NH2+]C)C([O-])=O,4.7401,77.95,-0.2455,0.0208,0.2663,0.192799,38.833,-441.520429,-441.50987,-441.508926,-441.555646,9
100268,CCC(C)(OC)C(C)=O,2.5949,81.7,-0.239,-0.0105,0.2285,0.201017,41.306,-425.445893,-425.434344,-425.4334,-425.482701,9
100269,CCC(C)(OC)C(N)=O,3.1846,78.14,-0.2386,0.0382,0.2768,0.191109,40.712,-441.521764,-441.510475,-441.509531,-441.55818,9
100270,CCC([NH3+])(CC)C([O-])=O,4.8054,77.52,-0.2467,0.0232,0.2698,0.192821,39.154,-441.53236,-441.521706,-441.520762,-441.567862,9
100271,CCC(N)(C[NH3+])C([O-])=O,5.5473,74.73,-0.2464,0.0258,0.2722,0.182653,37.754,-457.576037,-457.565934,-457.56499,-457.611225,9
100272,CCC([NH3+])(CO)C([O-])=O,3.8225,70.27,-0.2535,0.014,0.2675,0.170122,37.2,-477.459755,-477.449626,-477.448682,-477.494827,9
100273,CCC(CC)(C(=O)C)O,2.1935,81.67,-0.2318,-0.0132,0.2186,0.201274,41.767,-425.456666,-425.445095,-425.444151,-425.493332,9
100274,CCC(CC)(C(=O)N)O,2.6352,78.09,-0.2324,0.0333,0.2657,0.191852,40.732,-441.532542,-441.521509,-441.520565,-441.568266,9
100275,CCC(O)(C[NH3+])C([O-])=O,4.8072,71.13,-0.2439,0.0171,0.261,0.169936,37.159,-477.458766,-477.448756,-477.447812,-477.49364,9
100276,CCC(O)(CO)C(C)=O,2.6764,74.74,-0.2393,-0.0131,0.2262,0.178325,40.013,-461.382959,-461.371831,-461.370887,-461.419181,9
100277,CCC(O)(CO)C(N)=O,3.0641,71.06,-0.2385,0.0336,0.2721,0.168537,39.303,-477.459183,-477.448407,-477.447463,-477.494898,9
100278,C[NH2+]C(C)(CO)C([O-])=O,4.7676,70.96,-0.2469,0.0076,0.2545,0.170175,36.534,-477.449496,-477.439643,-477.438699,-477.48393,9
100279,COC(C)(C[NH3+])C([O-])=O,4.973,71.31,-0.2407,0.0194,0.2601,0.169354,36.963,-477.448946,-477.438773,-477.437829,-477.48403,9
100280,COC(C)(CO)C(C)=O,2.7371,74.35,-0.2418,-0.0272,0.2146,0.177928,39.786,-461.367343,-461.356161,-461.355217,-461.403503,9
100281,COC(C)(CO)C(N)=O,3.9711,70.85,-0.2425,0.0214,0.2639,0.16797,39.262,-477.442661,-477.43183,-477.430886,-477.478138,9
100282,C(C(CO)(C(=O)N)O)O,2.1952,64.16,-0.2478,0.0124,0.2602,0.147361,35.546,-513.388471,-513.379099,-513.378155,-513.422329,9
100283,[NH3+]C(CO)(CO)C([O-])=O,2.7057,63.14,-0.2557,0.0061,0.2618,0.146473,35.876,-513.381729,-513.371733,-513.370789,-513.41743,9
100284,NC(C[NH3+])(CO)C([O-])=O,5.0483,67.52,-0.2414,0.0128,0.2542,0.16061,35.329,-493.50733,-493.498002,-493.497058,-493.541019,9
100285,[NH3+]CC(O)(CO)C([O-])=O,5.0572,64.01,-0.2506,0.0093,0.2598,0.147913,34.212,-513.391151,-513.382107,-513.381162,-513.424664,9
100286,CC(C)C(C)(CO)CO,2.1387,84.29,-0.2619,0.0601,0.3221,0.22657,43.322,-426.619158,-426.607699,-426.606755,-426.654708,9
100287,CC(C)C(CO)(CO)O,1.0801,76.91,-0.2551,0.0473,0.3024,0.202989,41.759,-462.555552,-462.544267,-462.543323,-462.591942,9
100288,CC(O)C(C)(CO)CO,3.4915,77.14,-0.2465,0.0512,0.2978,0.202957,41.951,-462.552837,-462.541605,-462.540661,-462.588381,9
100289,CC(O)C(O)(CO)CO,1.1897,69.93,-0.2481,0.0486,0.2968,0.179691,40.463,-498.486795,-498.475926,-498.474982,-498.522195,9
100290,CCC(C)(CC)C(C)C,0.0394,98.44,-0.2879,0.0774,0.3653,0.272793,46.306,-354.771137,-354.758887,-354.757943,-354.80798,9
100291,CCC(C)(CC)C(C)O,1.3529,91.7,-0.2611,0.0698,0.3309,0.249325,45.068,-390.701251,-390.689284,-390.68834,-390.737479,9
100292,CCC(C)(CO)C(C)C,1.2593,91.51,-0.2639,0.0691,0.3331,0.249605,44.881,-390.695981,-390.684068,-390.683124,-390.732279,9
100293,CCC(C)(CO)C(C)O,1.9993,84.33,-0.2502,0.0655,0.3157,0.225949,43.777,-426.625422,-426.613686,-426.612742,-426.661491,9
100294,CCC(C)(OC)C(C)C,1.0069,91.76,-0.2449,0.0745,0.3195,0.2485,44.863,-390.695049,-390.682997,-390.682053,-390.731635,9
100295,CCC(C)(OC)C(C)O,2.1895,84.65,-0.2502,0.0715,0.3217,0.22553,43.185,-426.626254,-426.614598,-426.613653,-426.662622,9
100296,CCC(CC)(C(C)C)O,1.3177,91.56,-0.2562,0.066,0.3222,0.248975,45.273,-390.705601,-390.693545,-390.692601,-390.742082,9
100297,CCC(O)(CC)C(C)O,2.0133,84.85,-0.2588,0.0624,0.3212,0.225328,44.112,-426.633782,-426.621891,-426.620947,-426.670293,9
100298,CCC(O)(CO)C(C)C,0.3611,84.55,-0.2595,0.0678,0.3272,0.225858,43.762,-426.628543,-426.616763,-426.615819,-426.664999,9
100299,CCC(O)(CO)C(C)O,1.9924,77.76,-0.254,0.063,0.317,0.202257,42.486,-462.560149,-462.54861,-462.547666,-462.596425,9
100300,COC(C)(CO)C(C)C,1.9661,84.59,-0.2474,0.0716,0.3189,0.225815,42.996,-426.62067,-426.609132,-426.608188,-426.656761,9
100301,COC(C)(CO)C(C)O,2.2585,77.12,-0.2498,0.0652,0.315,0.202021,42.062,-462.546653,-462.535248,-462.534303,-462.582362,9
100302,CC(CO)(CO)C1CC1,2.3053,81.02,-0.2483,0.0604,0.3086,0.20469,39.273,-425.402455,-425.392123,-425.391179,-425.437326,9
100303,CC(CO)(CO)C1CN1,0.9031,77.15,-0.2435,0.0498,0.2933,0.193542,38.296,-441.442535,-441.432348,-441.431403,-441.477414,9
100304,CC(CO)(CO)C1CO1,2.2597,73.62,-0.2568,0.0468,0.3036,0.180781,37.517,-461.326369,-461.316267,-461.315323,-461.361192,9
100305,CC(CO)(CO)N1CC1,1.65,77.47,-0.236,0.0726,0.3085,0.192063,38.963,-441.436778,-441.426226,-441.425282,-441.472708,9
100306,CCC(C)(CC)C1CC1,0.0975,95.23,-0.2681,0.0785,0.3466,0.250757,42.473,-353.552057,-353.540928,-353.539984,-353.587997,9
100307,CCC(C)(CC)C1CO1,1.5997,88.03,-0.2611,0.0783,0.3394,0.226889,40.714,-389.477368,-389.466533,-389.465589,-389.512669,9
100308,CCC(C)(CO)C1CC1,1.4227,88.05,-0.2544,0.0723,0.3267,0.227465,41.125,-389.476903,-389.466057,-389.465113,-389.512492,9
100309,CCC(C)(CO)C1CO1,2.831,80.91,-0.2546,0.0752,0.3298,0.204119,38.718,-425.405631,-425.395312,-425.394368,-425.440712,9
100310,CCC(C)(CO)N1CC1,1.3552,84.75,-0.2289,0.0796,0.3085,0.215526,40.236,-405.512713,-405.502061,-405.501117,-405.547921,9
100311,CCC(C)(OC)C1CC1,1.0928,88.55,-0.2427,0.0822,0.325,0.226676,40.951,-389.471946,-389.461025,-389.46008,-389.50761,9
100312,CCC(C)(OC)C1CN1,2.5993,84.8,-0.2346,0.0744,0.3089,0.215564,39.944,-405.517437,-405.506643,-405.505699,-405.552914,9
100313,CCC(C)(OC)C1CO1,1.0548,81.33,-0.2387,0.081,0.3196,0.202716,39.338,-425.396287,-425.385621,-425.384677,-425.431391,9
100314,CCC(CC)(C1CC1)O,1.4109,88.47,-0.2611,0.0631,0.3242,0.226887,41.406,-389.486387,-389.475448,-389.474504,-389.521919,9
100315,CCC(O)(CC)C1CO1,2.8973,81.45,-0.2523,0.0574,0.3096,0.202853,39.669,-425.407548,-425.396812,-425.395868,-425.443071,9
100316,CCC(O)(CO)C1CC1,1.8799,80.92,-0.258,0.0684,0.3264,0.204365,39.252,-425.413734,-425.403458,-425.402514,-425.448512,9
100317,CCC(O)(CO)C1CN1,2.5222,77.61,-0.2357,0.0553,0.291,0.193193,38.513,-441.453574,-441.443286,-441.442342,-441.488589,9
100318,CCC(O)(CO)C1CO1,2.9245,74.03,-0.2573,0.0548,0.312,0.180164,37.722,-461.332841,-461.322641,-461.321697,-461.368049,9
100319,COC(C)(CO)C1CC1,2.4545,81.39,-0.2515,0.0827,0.3343,0.203824,39.205,-425.397467,-425.38702,-425.386076,-425.43261,9
100320,COC(C)(CO)C1CN1,1.3086,77.5,-0.2416,0.0632,0.3047,0.192663,38.277,-441.43763,-441.42733,-441.426386,-441.47266,9
100321,COC(C)(CO)C1CO1,1.6569,74.46,-0.2497,0.0667,0.3165,0.178701,38.214,-461.314966,-461.304227,-461.303283,-461.350882,9
100322,C1CC1C(CO)(CO)O,1.3322,74.0,-0.2439,0.0542,0.298,0.180968,38.085,-461.33694,-461.326823,-461.325879,-461.371806,9
100323,OCC(O)(CO)C1CN1,3.006,70.73,-0.2331,0.0574,0.2904,0.169611,37.296,-477.376939,-477.366801,-477.365857,-477.411763,9
100324,OCC(O)(CO)C1CO1,0.71,66.68,-0.2505,0.0516,0.3021,0.157624,35.684,-497.259788,-497.250205,-497.249261,-497.294404,9
100325,CC(CC#C)(CO)CO,1.9887,79.57,-0.2586,0.0387,0.2973,0.179195,40.111,-424.185532,-424.174648,-424.173704,-424.221255,9
100326,CC(CC#N)(CO)CO,2.8096,74.85,-0.2719,0.0333,0.3052,0.169199,37.848,-440.295213,-440.284803,-440.283859,-440.330511,9
100327,CCC(C)(CC#C)OC,1.5503,87.53,-0.249,0.0551,0.3041,0.201263,41.718,-388.254445,-388.243035,-388.24209,-388.290775,9
100328,CCC(C)(CC#N)OC,4.6738,82.41,-0.2644,0.0366,0.301,0.191108,39.576,-404.364185,-404.353153,-404.352209,-404.400349,9
100329,CCC(C)(CC)CC#C,0.6338,94.12,-0.2581,0.0525,0.3106,0.225714,43.041,-352.336462,-352.325009,-352.324065,-352.372545,9
100330,CCC(C)(CC)CC#N,4.0113,88.9,-0.3089,0.0338,0.3427,0.215568,40.896,-368.445858,-368.434787,-368.433842,-368.481741,9
100331,CCC(C)(CO)CC#C,1.6543,87.0,-0.2585,0.051,0.3095,0.202057,41.865,-388.259697,-388.24834,-388.247396,-388.296019,9
100332,CCC(C)(CO)CC#N,4.8312,81.91,-0.2816,0.0327,0.3143,0.191839,39.737,-404.368882,-404.357899,-404.356955,-404.405018,9
100333,CCC(CC)(CC#C)O,1.4825,87.21,-0.2547,0.046,0.3008,0.201574,42.079,-388.266112,-388.254759,-388.253814,-388.302338,9
100334,CCC(CC)(CC#N)O,4.8274,82.61,-0.2814,0.0296,0.3111,0.191445,39.974,-404.374547,-404.363491,-404.362547,-404.411017,9
100335,CCC(O)(CO)CC#C,2.3924,79.7,-0.2546,0.0454,0.3001,0.178888,40.21,-424.190347,-424.179547,-424.178603,-424.225887,9
100336,CCC(O)(CO)CC#N,3.8912,75.3,-0.2828,0.0321,0.3149,0.167926,38.739,-440.298912,-440.288076,-440.287132,-440.334881,9
100337,COC(C)(CO)CC#C,1.7615,80.01,-0.2535,0.0446,0.298,0.178492,39.867,-424.179552,-424.168728,-424.167784,-424.214934,9
100338,COC(C)(CO)CC#N,3.9528,75.19,-0.2685,0.0333,0.3019,0.168199,37.788,-440.289676,-440.279199,-440.278254,-440.325057,9
100339,C(C#N)C(CO)(CO)N,6.8398,71.58,-0.2499,0.0309,0.2808,0.15809,37.559,-456.338439,-456.328066,-456.327122,-456.373893,9
100340,C#CCC(CO)(CO)O,1.0343,72.78,-0.2483,0.0422,0.2905,0.155834,38.6,-460.115885,-460.105446,-460.104502,-460.151232,9
100341,C(C#N)C(CO)(CO)O,5.6343,68.08,-0.2742,0.0361,0.3103,0.144838,37.147,-476.223466,-476.212986,-476.212042,-476.259086,9
100342,CC(CC=O)(CO)CO,1.934,74.9,-0.2537,-0.045,0.2087,0.179786,38.55,-461.36459,-461.353982,-461.353037,-461.399948,9
100343,CC(CO)(CO)NC=O,2.9993,71.51,-0.2563,0.0165,0.2728,0.169297,37.888,-477.437433,-477.427014,-477.42607,-477.472676,9
100344,CC(CO)(CO)OC=N,2.2625,73.82,-0.253,0.024,0.277,0.168033,38.37,-477.406306,-477.395585,-477.394641,-477.442103,9
100345,CC(CO)(CO)OC=O,4.8739,68.84,-0.2659,0.0156,0.2816,0.155099,37.805,-497.307043,-497.296167,-497.295223,-497.34346,9
100346,CCC(C)(CC)CC=O,2.6457,88.96,-0.2464,-0.0231,0.2234,0.225728,41.809,-389.511729,-389.500291,-389.499346,-389.548441,9
100347,CCC(C)(CC)NC=O,3.6032,85.84,-0.2451,0.0317,0.2768,0.21549,41.096,-405.589329,-405.578204,-405.577259,-405.625039,9
100348,CCC(C)(CC)OC=O,4.2025,82.79,-0.2667,0.0114,0.278,0.202233,40.266,-425.464061,-425.452881,-425.451936,-425.500362,9
100349,CCC(C)(CC=O)OC,3.4243,82.53,-0.2386,-0.0148,0.2238,0.201237,40.541,-425.433123,-425.421699,-425.420755,-425.470087,9
100350,CCC(C)(CO)CC=O,3.0521,82.07,-0.2529,-0.0426,0.2103,0.203355,39.703,-425.439777,-425.42905,-425.428106,-425.475104,9
100351,CCC(C)(CO)NC=O,3.2486,78.78,-0.2515,0.0221,0.2736,0.19225,39.711,-441.514008,-441.503108,-441.502164,-441.549777,9
100352,CCC(C)(CO)OC=N,2.671,80.61,-0.2551,0.0283,0.2834,0.191112,39.919,-441.483243,-441.472121,-441.471177,-441.519536,9
100353,CCC(C)(CO)OC=O,3.8731,75.71,-0.2685,0.0106,0.2791,0.178887,38.937,-461.386333,-461.3754,-461.374456,-461.422325,9
100354,CCC(CC)(CC=O)O,3.3486,82.69,-0.2402,-0.0173,0.2229,0.201471,40.982,-425.443738,-425.432334,-425.43139,-425.480646,9
100355,CCC(O)(CO)CC=O,3.6686,75.18,-0.2561,-0.0408,0.2153,0.179359,38.691,-461.369967,-461.359346,-461.358401,-461.405461,9
100356,COC(C)(CO)CC=O,3.4263,75.42,-0.242,-0.0185,0.2235,0.1783,38.771,-461.35821,-461.347302,-461.346357,-461.394675,9
100357,C(C=O)C(CO)(CO)O,1.6697,67.89,-0.2481,-0.0428,0.2053,0.156511,36.855,-497.297034,-497.286925,-497.285981,-497.332001,9
100358,CC(CN)(NC=O)C#N,5.9325,73.44,-0.2593,0.009,0.2683,0.147164,35.475,-435.298701,-435.288838,-435.287894,-435.333388,9
100359,CC(CN)(OC=N)C#N,3.1604,75.11,-0.2541,0.006,0.2602,0.145671,36.178,-435.265051,-435.254798,-435.253854,-435.300356,9
100360,CC(CN)(OC=O)C#N,4.6605,70.42,-0.2605,-0.0108,0.2497,0.133313,35.273,-455.166515,-455.156392,-455.155448,-455.201726,9
100361,CC(CO)(CC=O)C#C,2.8881,78.22,-0.2514,-0.0293,0.2221,0.154879,37.794,-422.99629,-422.985708,-422.984764,-423.032806,9
100362,CC(CO)(CC=O)C#N,2.3154,72.74,-0.2653,-0.0401,0.2252,0.144366,35.919,-439.104431,-439.094146,-439.093202,-439.140239,9
100363,CC(CO)(NC=O)C#C,2.0768,74.62,-0.2505,0.0211,0.2716,0.144084,37.48,-439.066154,-439.055617,-439.054673,-439.101577,9
100364,CC(CO)(NC=O)C#N,4.82,69.52,-0.2717,0.0002,0.2719,0.133928,35.171,-455.172815,-455.162871,-455.161927,-455.20776,9
100365,CC(CO)(OC=N)C#C,4.3,76.5,-0.2524,0.0153,0.2677,0.14376,37.066,-439.039838,-439.029563,-439.028619,-439.075006,9
100366,CC(CO)(OC=N)C#N,1.554,71.39,-0.2836,-0.0062,0.2774,0.133044,35.284,-455.144483,-455.134401,-455.133457,-455.179761,9
100367,CC(CO)(OC=O)C#C,4.7847,71.93,-0.2731,0.0053,0.2784,0.13123,36.147,-458.936736,-458.926483,-458.925539,-458.972496,9
100368,CC(CO)(OC=O)C#N,2.6486,66.72,-0.2926,-0.0184,0.2742,0.120768,34.319,-475.045862,-475.035959,-475.035015,-475.080912,9
100369,CCC(C)(CC=O)C#C,2.2459,85.03,-0.2517,-0.0322,0.2196,0.178133,39.359,-387.071532,-387.060661,-387.059717,-387.10767,9
100370,CCC(C)(CC=O)C#N,3.6319,79.64,-0.2606,-0.0361,0.2246,0.167609,37.43,-403.180955,-403.170308,-403.169364,-403.217118,9
100371,CCC(C)(NC=O)C#C,3.1358,81.59,-0.2526,0.0215,0.2741,0.167728,38.674,-403.146328,-403.135751,-403.134806,-403.181472,9
100372,CCC(C)(NC=O)C#N,5.8329,76.52,-0.2655,0.0065,0.2721,0.157252,36.689,-419.250404,-419.240116,-419.239172,-419.28556,9
100373,CCC(C)(OC=N)C#C,3.6646,83.54,-0.2597,0.0213,0.281,0.166755,38.69,-403.112598,-403.101895,-403.100951,-403.148361,9
100374,CCC(C)(OC=N)C#N,2.7484,78.67,-0.2796,0.0036,0.2832,0.156433,36.709,-419.222019,-419.211644,-419.210699,-419.257525,9
100375,CCC(C)(OC=O)C#C,4.2335,78.7,-0.2721,0.0037,0.2758,0.154538,37.703,-423.015629,-423.005112,-423.004168,-423.051081,9
100376,CCC(C)(OC=O)C#N,4.1619,73.99,-0.289,-0.0121,0.2769,0.144166,35.743,-439.123508,-439.113307,-439.112363,-439.158799,9
100377,CCC(O)(CC=O)C#C,3.0953,78.33,-0.2466,-0.0254,0.2213,0.154107,38.34,-422.999933,-422.989228,-422.988283,-423.035843,9
100378,CCC(O)(CC=O)C#N,4.8086,72.72,-0.2575,-0.0339,0.2236,0.14357,36.402,-439.105761,-439.095327,-439.094383,-439.141747,9
100379,CNC(C)(CC=O)C#N,3.8854,76.41,-0.2506,-0.0376,0.213,0.15606,36.923,-419.214372,-419.20382,-419.202876,-419.250413,9
100380,COC(C)(CC=O)C#C,2.858,78.41,-0.2473,-0.0265,0.2208,0.153626,38.003,-422.987606,-422.976813,-422.975869,-423.023935,9
100381,COC(C)(CC=O)C#N,3.7677,73.19,-0.258,-0.0293,0.2287,0.143318,36.02,-439.095071,-439.084667,-439.083723,-439.130822,9
100382,OCC(O)(CC=O)C#C,3.5444,71.15,-0.2579,-0.0482,0.2096,0.131834,36.117,-458.923004,-458.913011,-458.912067,-458.957776,9
100383,OCC(O)(CC=O)C#N,3.9493,65.6,-0.2625,-0.0389,0.2236,0.120835,34.325,-475.030357,-475.020494,-475.01955,-475.065954,9
100384,CC(CO)(CC=O)C=O,3.1793,71.95,-0.252,-0.0391,0.2128,0.155385,36.172,-460.178737,-460.168602,-460.167658,-460.213788,9
100385,CC(CO)(NC=O)C=O,3.0065,69.35,-0.2527,-0.0442,0.2085,0.145028,35.504,-476.250186,-476.240215,-476.239271,-476.285116,9
100386,CC(CO)(OC=N)C=O,3.1307,71.64,-0.2608,-0.0549,0.2059,0.143974,35.632,-476.217868,-476.207728,-476.206783,-476.253536,9
100387,CC(CO)(OC=O)C=O,2.3408,66.74,-0.2739,-0.0622,0.2116,0.131762,34.64,-496.120046,-496.110117,-496.109173,-496.155345,9
100388,CCC(C)(CC=O)C=O,3.6359,79.36,-0.2465,-0.0362,0.2102,0.177943,38.287,-424.249968,-424.238967,-424.238023,-424.287095,9
100389,CCC(C)(NC=O)C=O,4.3623,76.58,-0.2452,-0.0232,0.2219,0.167717,37.458,-440.324228,-440.313739,-440.312794,-440.359605,9
100390,CCC(C)(OC=N)C=O,1.1563,78.81,-0.2582,-0.0439,0.2143,0.166851,37.51,-440.295835,-440.285149,-440.284205,-440.331994,9
100391,CCC(C)(OC=O)C=O,2.6975,74.05,-0.2697,-0.0503,0.2194,0.15458,36.533,-460.198318,-460.187819,-460.186875,-460.234202,9
100392,CCC(O)(CC=O)C=O,3.2165,72.6,-0.2536,-0.039,0.2147,0.154072,37.183,-460.179198,-460.168491,-460.167546,-460.215715,9
100393,COC(C)(CC=O)C=O,3.6589,73.0,-0.2503,-0.0424,0.2078,0.153624,36.887,-460.166128,-460.15533,-460.154385,-460.203101,9
100394,OCC(O)(CC=O)C=O,1.8672,65.73,-0.2569,-0.0523,0.2046,0.132055,34.52,-496.106157,-496.096301,-496.095357,-496.141937,9
100395,CC(=NC(C)(C)C)OC,0.7121,88.9,-0.2328,0.0318,0.2646,0.21325,42.412,-405.563878,-405.552253,-405.551309,-405.600422,9
100396,CC(N=C(N)CO)C#C,4.3126,81.26,-0.247,0.0169,0.2638,0.156065,38.593,-419.172818,-419.162159,-419.161215,-419.209036,9
100397,CC(N=C(N)CO)C#N,7.0887,75.92,-0.2617,0.0011,0.2628,0.145476,36.818,-435.281086,-435.270607,-435.269662,-435.317373,9
100398,COC(C)=NC(C)C#C,0.7942,84.25,-0.245,0.0233,0.2683,0.166809,38.614,-403.121938,-403.111027,-403.110082,-403.158297,9
100399,COC(C)=NC(C)C#N,3.6632,79.14,-0.2675,0.0063,0.2738,0.156531,36.522,-419.23065,-419.220101,-419.219157,-419.266916,9
100400,COC(N)=NC(C)C#C,1.3287,80.54,-0.2338,0.0447,0.2785,0.156684,37.856,-419.182956,-419.1725,-419.171556,-419.218412,9
100401,COC(N)=NC(C)C#N,2.9559,75.47,-0.2505,0.0277,0.2782,0.146321,35.867,-435.291926,-435.28177,-435.280826,-435.327386,9
100402,CC(C=O)N=C(N)CO,1.8748,76.34,-0.2396,-0.0396,0.1999,0.156843,36.718,-456.360319,-456.350139,-456.349195,-456.395533,9
100403,COC(C)=NC(C)C=O,2.7726,79.8,-0.2375,-0.0199,0.2176,0.166621,37.543,-440.302879,-440.291783,-440.290839,-440.341054,9
100404,COC(N)=NC(C)C=O,1.2022,76.31,-0.2261,-0.0279,0.1983,0.157047,36.47,-456.365925,-456.355692,-456.354747,-456.401106,9
100405,CC(=NC1(CC1)C)OC,0.7564,85.62,-0.2239,0.0287,0.2526,0.19136,38.452,-404.34492,-404.334375,-404.333431,-404.380629,9
100406,COC(C)=NC1CC1C,0.703,88.14,-0.2218,0.0319,0.2537,0.191814,38.01,-404.347029,-404.336395,-404.33545,-404.383451,9
100407,COC(C)=NC1CC1O,2.6102,80.53,-0.228,0.0173,0.2453,0.168353,36.416,-440.270966,-440.260809,-440.259865,-440.307056,9
100408,COC(N)=NC1CC1O,3.8185,75.3,-0.2216,0.0468,0.2684,0.157766,36.137,-456.328716,-456.318779,-456.317835,-456.364652,9
100409,CC(=NC1CCC1)OC,0.7138,87.33,-0.238,0.0302,0.2681,0.192878,36.335,-404.346994,-404.336745,-404.3358,-404.384147,9
100410,CC(=NC1COC1)OC,2.4924,79.36,-0.2398,0.0201,0.2599,0.169143,34.52,-440.26419,-440.254157,-440.253213,-440.301088,9
100411,COC(=NC1COC1)N,2.9696,74.71,-0.232,0.041,0.273,0.158689,34.138,-456.322502,-456.31281,-456.311866,-456.358481,9
100412,C1C(CO1)N=C(CO)N,4.2913,74.91,-0.2459,0.013,0.2589,0.15843,34.505,-456.317256,-456.307596,-456.306652,-456.352839,9
100413,CC#CCN=C(CO)N,2.6085,82.23,-0.23,0.0257,0.2557,0.157554,37.458,-419.181525,-419.170749,-419.169805,-419.218976,9
100414,CC#CCN=C(C)OC,0.9773,86.5,-0.2352,0.0282,0.2634,0.167332,37.975,-403.129336,-403.117985,-403.117041,-403.168211,9
100415,CC#CCN=C(N)OC,1.9235,82.69,-0.2294,0.0495,0.279,0.157328,37.178,-419.190209,-419.179389,-419.178445,-419.227383,9
100416,CC(=O)CN=C(CO)N,2.0354,75.65,-0.2336,-0.0289,0.2048,0.157346,36.383,-456.368995,-456.358878,-456.357934,-456.404654,9
100417,CCC(N)=[NH+]CC([O-])=O,7.6191,75.75,-0.2449,0.0072,0.252,0.157876,36.189,-456.399207,-456.388932,-456.387988,-456.435881,9
100418,CNC(C)=[NH+]CC([O-])=O,8.0239,76.39,-0.2371,0.0133,0.2505,0.15699,36.38,-456.393922,-456.383189,-456.382245,-456.431204,9
100419,CNC(N)=[NH+]CC([O-])=O,8.1766,73.48,-0.2322,0.028,0.2602,0.147025,35.409,-472.44852,-472.4384,-472.437456,-472.484786,9
100420,CC(=O)CN=C(C)OC,1.9518,79.22,-0.2296,-0.014,0.2155,0.167313,37.281,-440.310888,-440.300031,-440.299087,-440.348007,9
100421,CC(=NCC(=O)N)OC,4.0322,75.55,-0.2312,0.0146,0.2458,0.156611,36.973,-456.387995,-456.377201,-456.376257,-456.425854,9
100422,CC(=O)CN=C(N)OC,1.072,75.61,-0.2201,-0.0185,0.2016,0.157464,36.197,-456.374305,-456.364105,-456.363161,-456.409962,9
100423,COC(=NCC(=O)N)N,2.2028,71.86,-0.2181,0.0216,0.2397,0.147619,35.44,-472.447465,-472.437591,-472.436647,-472.482823,9
100424,COC(N)=[NH+]CC([O-])=O,6.451,67.93,-0.2487,0.0239,0.2727,0.134767,34.164,-492.328498,-492.318739,-492.317795,-492.364283,9
100425,C(C(=O)N)N=C(CO)N,2.6723,71.93,-0.2317,0.0104,0.2421,0.147509,35.601,-472.442495,-472.432719,-472.431775,-472.47776,9
100426,NC(CO)=[NH+]CC([O-])=O,6.6485,68.37,-0.2473,0.0019,0.2493,0.134838,34.516,-492.321562,-492.311768,-492.310823,-492.357472,9
100427,NCC(N)=[NH+]CC([O-])=O,7.9327,72.35,-0.2424,0.0091,0.2515,0.147799,35.019,-472.444852,-472.435049,-472.434105,-472.480626,9
100428,CC(C)CN=C(C)OC,0.7388,89.6,-0.2428,0.0322,0.275,0.213897,41.166,-405.567484,-405.555735,-405.554791,-405.606431,9
100429,COC(C)=NCC(C)O,1.6134,82.31,-0.2378,0.0358,0.2736,0.190861,39.773,-441.492301,-441.481024,-441.480079,-441.529396,9
100430,CC(=NCC1CC1)OC,0.7403,86.62,-0.2396,0.0338,0.2734,0.19238,37.212,-404.340391,-404.329853,-404.328908,-404.37776,9
100431,COC(C)=NCC1CN1,2.1997,82.57,-0.2375,0.028,0.2655,0.181054,36.26,-420.380635,-420.370247,-420.369303,-420.417876,9
100432,COC(C)=NCC1CO1,1.3488,78.67,-0.2423,0.0303,0.2726,0.168772,35.335,-440.264684,-440.254642,-440.253697,-440.300472,9
100433,CC(=NCCC#C)OC,1.2,85.15,-0.249,0.0249,0.2739,0.166984,38.005,-403.12325,-403.112206,-403.111262,-403.161485,9
100434,CC(=NCCC#N)OC,4.3406,80.04,-0.2613,0.012,0.2733,0.15675,35.876,-419.232433,-419.221742,-419.220797,-419.271792,9
100435,CC(=NCCC=O)OC,2.6688,80.79,-0.2428,-0.0208,0.2221,0.167263,36.662,-440.299377,-440.288445,-440.287501,-440.337671,9
100436,CC#CC#CC(C)CO,1.4656,100.95,-0.2269,-0.0003,0.2266,0.156109,38.054,-385.850539,-385.839308,-385.838364,-385.888762,9
100437,CC#CC#CC(O)CO,3.3456,94.18,-0.2389,-0.0231,0.2159,0.133113,36.165,-421.775607,-421.764973,-421.764029,-421.81448,9
100438,CCC(C)C#CC#CC,0.1449,108.98,-0.2244,0.0029,0.2273,0.179554,39.322,-349.928579,-349.917121,-349.916177,-349.967559,9
100439,CCC(O)C#CC#CC,2.0095,101.52,-0.2327,-0.013,0.2197,0.155795,38.169,-385.852201,-385.840956,-385.840012,-385.891797,9
100440,COC(C)C#CC#CC,0.9675,102.09,-0.2287,-0.0085,0.2202,0.15531,37.714,-385.838614,-385.827334,-385.82639,-385.877686,9
100441,CC(=O)C#CC(O)CO,1.4051,77.48,-0.2668,-0.0595,0.2074,0.132331,35.846,-458.941164,-458.93065,-458.929706,-458.978547,9
100442,CC(C[NH3+])C#CC([O-])=O,17.5494,81.18,-0.1736,-0.0485,0.1251,0.14634,35.507,-438.986505,-438.976248,-438.975304,-439.022627,9
100443,CC(CO)C#CC(C)=O,4.2277,84.0,-0.2536,-0.0455,0.208,0.155274,37.689,-423.016829,-423.005665,-423.00472,-423.055762,9
100444,CC(CO)C#CC(N)=O,2.6024,79.88,-0.2509,-0.0167,0.2342,0.144843,37.509,-439.087322,-439.076164,-439.07522,-439.126128,9
100445,CCC(C)C#CC(C)=O,3.5906,91.57,-0.2511,-0.0434,0.2077,0.178772,38.937,-387.095109,-387.083735,-387.08279,-387.134308,9
100446,CCC(C)C#CC(N)=O,3.9578,87.39,-0.2481,-0.0151,0.233,0.16835,38.741,-403.16515,-403.153817,-403.152873,-403.204598,9
100447,CCC([NH3+])C#CC([O-])=O,5.4688,79.79,-0.2592,-0.038,0.2212,0.145927,36.128,-439.082415,-439.072006,-439.071062,-439.119722,9
100448,CCC(O)C#CC(C)=O,2.7308,84.5,-0.2595,-0.0512,0.2084,0.155183,37.7,-423.018019,-423.006954,-423.006009,-423.056136,9
100449,CCC(O)C#CC(N)=O,2.8302,80.25,-0.2573,-0.025,0.2323,0.144982,37.37,-439.08797,-439.077116,-439.076172,-439.125782,9
100450,C[NH2+]C(C)C#CC([O-])=O,5.4149,80.02,-0.2395,-0.0382,0.2013,0.145393,35.98,-439.074297,-439.063811,-439.062867,-439.111983,9
100451,COC(C)C#CC(C)=O,3.1366,84.08,-0.2579,-0.0502,0.2077,0.154802,37.251,-423.008664,-422.997604,-422.99666,-423.046757,9
100452,COC(C)C#CC(N)=O,3.1533,79.98,-0.2569,-0.0224,0.2346,0.144573,36.957,-439.078736,-439.067856,-439.066912,-439.11652,9
100453,NC(=O)C#CC(O)CO,2.6374,73.2,-0.2647,-0.0316,0.2332,0.12196,35.628,-475.011416,-475.000978,-475.000033,-475.048792,9
100454,[NH3+]C(CO)C#CC([O-])=O,4.618,72.73,-0.2573,-0.0417,0.2156,0.122902,34.519,-475.004531,-474.994556,-474.993611,-475.041331,9
100455,NC(C[NH3+])C#CC([O-])=O,5.2904,76.28,-0.2467,-0.0364,0.2103,0.135586,35.331,-455.126326,-455.116168,-455.115224,-455.163263,9
100456,[NH3+]CC(O)C#CC([O-])=O,21.512,80.62,-0.161,-0.0492,0.1118,0.122793,33.799,-474.923172,-474.913235,-474.912291,-474.960489,9
100457,CC(C)C#CC(C)CO,1.4139,92.25,-0.242,0.0576,0.2996,0.202668,41.429,-388.272949,-388.261158,-388.260214,-388.311596,9
100458,CC(C)C#CC(O)CO,3.0687,85.29,-0.2499,0.0278,0.2777,0.179798,39.529,-424.199054,-424.18789400000003,-424.18695,-424.237052,9
100459,CC(O)C#CC(C)CO,2.5659,84.76,-0.2504,0.0395,0.2899,0.178972,40.265,-424.195444,-424.183841,-424.182897,-424.235072,9
100460,CC(O)C#CC(O)CO,1.5828,78.08,-0.258,0.0199,0.2779,0.156188,38.308,-460.12103,-460.110138,-460.109193,-460.1586,9
100461,CCC(C)C#CC(C)C,0.0878,99.86,-0.2389,0.0612,0.3,0.226178,42.641,-352.350679,-352.338724,-352.337779,-352.389231,9
100462,CCC(C)C#CC(C)O,1.8133,92.49,-0.2471,0.0404,0.2876,0.202511,41.488,-388.273343,-388.261561,-388.260617,-388.312461,9
100463,CCC(O)C#CC(C)C,1.8293,92.73,-0.247,0.0395,0.2865,0.202469,41.477,-388.275163,-388.263392,-388.262448,-388.314399,9
100464,CCC(O)C#CC(C)O,1.3102,85.23,-0.2561,0.0307,0.2869,0.178901,40.296,-424.197179,-424.185667,-424.184723,-424.23545,9
100465,COC(C)C#CC(C)C,0.9626,93.37,-0.2404,0.0471,0.2875,0.201923,41.071,-388.261787,-388.249975,-388.249031,-388.300734,9
100466,COC(C)C#CC(C)O,2.6936,85.97,-0.2503,0.0353,0.2855,0.178318,39.891,-424.183873,-424.172289,-424.171345,-424.222652,9
100467,CC(CO)C#CC1CC1,1.4422,90.7,-0.2289,0.0542,0.2831,0.180716,37.625,-387.049626,-387.039005,-387.038061,-387.08717,9
100468,CC(CO)C#CC1CN1,1.0724,87.16,-0.2307,0.0376,0.2682,0.169576,36.613,-403.088631,-403.078151,-403.077207,-403.126151,9
100469,CC(CO)C#CC1CO1,0.6733,83.1,-0.2481,0.0253,0.2733,0.156642,35.863,-422.967393,-422.957009,-422.956065,-423.004994,9
100470,CCC(C)C#CC1CC1,0.1364,98.28,-0.2255,0.0555,0.281,0.204234,38.842,-351.127272,-351.116467,-351.115523,-351.164957,9
100471,CCC(C)C#CC1CN1,1.9112,94.7,-0.2277,0.0414,0.2691,0.193109,37.829,-367.166389,-367.155721,-367.154777,-367.204124,9
100472,CCC(C)C#CC1CO1,2.0554,90.74,-0.245,0.0293,0.2742,0.180151,37.099,-387.045272,-387.034702,-387.033758,-387.082706,9
100473,CCC(O)C#CC1CC1,1.9037,91.28,-0.2375,0.037,0.2745,0.18062,37.64,-387.052119,-387.041566,-387.040622,-387.089184,9
100474,CCC(O)C#CC1CN1,1.3677,87.76,-0.2381,0.0223,0.2604,0.16951,36.603,-403.090644,-403.080251,-403.079306,-403.127769,9
100475,CCC(O)C#CC1CO1,2.5768,83.69,-0.2565,0.0118,0.2683,0.156456,35.908,-422.968776,-422.958429,-422.957484,-423.006426,9
100476,COC(C)C#CC1CC1,0.9393,91.77,-0.2331,0.0428,0.2759,0.180064,37.221,-387.038608,-387.028015,-387.027071,-387.076161,9
100477,COC(C)C#CC1CN1,1.8641,88.03,-0.2336,0.0289,0.2625,0.168982,36.191,-403.077352,-403.06692,-403.065976,-403.114746,9
100478,COC(C)C#CC1CO1,1.7548,83.97,-0.2505,0.0179,0.2684,0.155987,35.471,-422.955842,-422.945496,-422.944552,-422.993201,9
100479,OCC(O)C#CC1CC1,3.2931,84.08,-0.2463,0.0245,0.2708,0.157911,35.683,-422.976135,-422.966177,-422.965233,-423.012631,9
100480,OCC(O)C#CC1CN1,1.3547,80.64,-0.2458,0.0102,0.2561,0.146699,34.695,-439.014266,-439.004441,-439.003497,-439.050775,9
100481,OCC(O)C#CC1CO1,2.6028,76.03,-0.258,0.0072,0.2652,0.133769,33.949,-458.892287,-458.882574,-458.88163,-458.928852,9
100482,CC(CO)C#CCC#C,0.8836,86.07,-0.2487,0.0388,0.2876,0.155492,38.306,-385.823193,-385.812159,-385.811215,-385.861526,9
100483,CC(CO)C#CCC#N,2.6377,81.21,-0.2687,0.0182,0.287,0.145231,36.187,-401.930636,-401.919985,-401.91904,-401.969155,9
100484,CCC(C)C#CCC#C,0.7855,94.07,-0.2461,0.0425,0.2886,0.179002,39.517,-349.900952,-349.889737,-349.888793,-349.939564,9
100485,CCC(C)C#CCC#N,4.2076,89.11,-0.2658,0.0217,0.2875,0.168759,37.409,-366.008509,-365.997666,-365.996722,-366.047032,9
100486,CCC(O)C#CCC#C,1.7848,87.04,-0.2551,0.0318,0.2869,0.155322,38.319,-385.824745,-385.813756,-385.812812,-385.864555,9
100487,CCC(O)C#CCC#N,2.492,81.54,-0.2739,0.0116,0.2855,0.14515,36.174,-401.931873,-401.921325,-401.920381,-401.969687,9
100488,COC(C)C#CCC#C,1.0328,87.4,-0.2487,0.0321,0.2808,0.154745,37.925,-385.811745,-385.800685,-385.799741,-385.850852,9
100489,COC(C)C#CCC#N,4.0368,82.22,-0.2607,0.0148,0.2756,0.144495,35.839,-401.918841,-401.908174,-401.90723,-401.957277,9
100490,OCC(O)C#CCC#C,2.4775,79.09,-0.2562,0.0188,0.275,0.132675,36.341,-421.748639,-421.738302,-421.737358,-421.7858,9
100491,OCC(O)C#CCC#N,2.5943,74.34,-0.268,-0.0001,0.2679,0.122336,34.29,-437.854787,-437.844803,-437.843859,-437.892004,9
100492,CC(CO)C#CCC=O,1.8151,82.59,-0.2475,-0.0281,0.2193,0.155318,37.162,-423.005239,-422.994196,-422.993251,-423.044176,9
100493,CCC(C)C#CCC=O,2.8687,90.12,-0.2445,-0.0262,0.2183,0.178811,38.396,-387.08315,-387.071907,-387.070963,-387.122048,9
100494,CCC(O)C#CCC=O,2.2002,83.05,-0.2523,-0.032,0.2203,0.155136,37.192,-423.006895,-422.995902,-422.994957,-423.045761,9
100495,COC(C)C#CCC=O,2.8058,83.36,-0.2488,-0.0291,0.2198,0.15452,36.832,-422.993914,-422.982834,-422.98189,-423.033227,9
100496,OCC(O)C#CCC=O,2.4952,75.84,-0.2589,-0.0376,0.2213,0.132362,35.288,-458.930171,-458.919755,-458.918811,-458.968233,9
100497,CC#CC(=O)C(C)CO,2.1456,82.91,-0.2518,-0.0464,0.2054,0.155265,37.749,-423.017149,-423.005902,-423.004958,-423.055724,9
100498,CC#CC(=O)C(O)CO,3.8,76.9,-0.2576,-0.0678,0.1898,0.132593,35.421,-458.94871,-458.938295,-458.937351,-458.986424,9
100499,CCC(C)C(=O)C#CC,3.3441,90.22,-0.249,-0.0439,0.2051,0.17862,39.016,-387.095367,-387.083849,-387.082905,-387.134657,9
100500,CCC(O)C(=O)C#CC,4.2755,83.9,-0.263,-0.0601,0.2029,0.155459,37.227,-423.026015,-423.015101,-423.014157,-423.064171,9
100501,CCN(C)C(=O)C#CC,3.7181,88.82,-0.2346,-0.0128,0.2218,0.168085,37.819,-403.157713,-403.146441,-403.145496,-403.196084,9
100502,COC(C)C(=O)C#CC,2.7944,82.6,-0.2412,-0.0515,0.1897,0.15475,37.368,-423.009587,-422.998362,-422.997417,-423.048057,9
100503,CC(=O)C(=O)C(O)CO,1.364,65.49,-0.2561,-0.097,0.159,0.131843,35.59,-496.120338,-496.110026,-496.109082,-496.156898,9
100504,CC(CO)C(=O)C(C)=O,1.1579,72.56,-0.2397,-0.0855,0.1543,0.154972,37.348,-460.192683,-460.181787,-460.180843,-460.229857,9
100505,CC(CO)C(=O)C(N)=N,2.0585,74.17,-0.2484,-0.0531,0.1953,0.157368,37.563,-456.366589,-456.356068,-456.355124,-456.402508,9
100506,CC(CO)C(=O)C(N)=O,2.2444,69.12,-0.2401,-0.0643,0.1758,0.145207,36.635,-476.268767,-476.258344,-476.257399,-476.304679,9
100507,CCC(C)C(=O)C(C)=O,0.3815,79.7,-0.2357,-0.0805,0.1552,0.17829,38.7,-424.27099,-424.259788,-424.258844,-424.308509,9
100508,CCC(C)C(=O)C(N)=N,1.8224,81.29,-0.246,-0.0506,0.1954,0.180863,38.775,-420.445051,-420.434305,-420.433361,-420.481424,9
100509,CCC(C)C(=O)C(N)=O,1.1191,76.22,-0.2372,-0.0616,0.1756,0.168665,37.884,-440.347419,-440.336757,-440.335812,-440.383725,9
100510,CCC(O)C(=O)C(C)=O,1.8619,73.56,-0.2541,-0.0956,0.1586,0.154995,37.085,-460.198972,-460.188288,-460.187344,-460.235756,9
100511,CCC(O)C(=O)C(N)=N,3.7037,74.94,-0.2567,-0.0654,0.1914,0.157576,37.258,-456.373513,-456.363268,-456.362324,-456.408958,9
100512,CCC(O)C(=O)C(N)=O,2.8415,70.14,-0.255,-0.0771,0.1778,0.145312,36.352,-476.275101,-476.264919,-476.263974,-476.310682,9
100513,CCN(C)C(=N)C(=O)C,2.0526,82.5,-0.2185,-0.0405,0.1781,0.179748,38.498,-420.425304,-420.414066,-420.413122,-420.463297,9
100514,CCN(C)C(=[NH2+])C([O-])=O,8.9282,75.15,-0.2224,-0.0292,0.1932,0.157844,35.969,-456.381732,-456.371714,-456.37077,-456.417073,9
100515,CCN(C)C(=O)C(=O)C,2.283,78.06,-0.2328,-0.0517,0.181,0.167724,37.456,-440.332256,-440.321264,-440.320319,-440.369751,9
100516,CCN(C)C(=O)C(=N)N,0.8701,79.61,-0.2352,-0.0192,0.216,0.170491,37.176,-436.504165,-436.493764,-436.49282,-436.540405,9
100517,CCN(C)C(=O)C(=O)N,0.8757,74.78,-0.2346,-0.03,0.2046,0.158311,36.378,-456.40978,-456.399452,-456.398508,-456.446178,9
100518,C[NH2+]C(C)C(=O)C([O-])=O,11.8349,71.52,-0.1963,-0.0227,0.1736,0.146466,34.201,-476.216401,-476.206679,-476.205735,-476.251305,9
100519,COC(C)C(=O)C(C)=O,0.8074,73.76,-0.2363,-0.077,0.1593,0.154211,37.208,-460.183561,-460.17259,-460.171646,-460.220675,9
100520,COC(C)C(=O)C(N)=N,2.9075,74.6,-0.2387,-0.0568,0.1819,0.156858,37.208,-456.358451,-456.347997,-456.347053,-456.394169,9
100521,COC(C)C(=O)C(N)=O,0.6232,69.98,-0.2402,-0.0647,0.1754,0.144488,36.302,-476.257736,-476.247295,-476.246351,-476.293863,9
100522,NC(=N)C(=O)C(O)CO,0.6311,67.36,-0.2435,-0.0708,0.1727,0.134904,35.33,-492.290666,-492.280996,-492.280052,-492.325592,9
100523,NC(=O)C(=O)C(O)CO,4.7614,63.46,-0.2535,-0.0906,0.1629,0.122575,34.067,-512.198685,-512.189272,-512.188328,-512.23337,9
100524,CC(C)C(=O)C(C)CO,1.2377,82.2,-0.2367,-0.0107,0.226,0.20219,40.975,-425.451407,-425.439746,-425.438802,-425.489124,9
100525,CC(C)C(=O)C(O)CO,2.4808,75.7,-0.2559,-0.0337,0.2222,0.179633,38.575,-461.382941,-461.372146,-461.371202,-461.419662,9
100526,CC(CO)C(=O)N(C)C,2.0894,80.7,-0.2352,0.033,0.2682,0.191565,39.809,-441.50939,-441.497851,-441.496907,-441.546694,9
100527,CC(O)C(=O)C(C)CO,2.4511,75.38,-0.2591,-0.0273,0.2319,0.178985,39.226,-461.379634,-461.368488,-461.367544,-461.41702,9
100528,CC(O)C(=O)C(O)CO,0.5461,68.89,-0.2653,-0.0498,0.2156,0.156397,36.962,-497.307215,-497.297018,-497.296074,-497.342747,9
100529,CCC(C)C(=O)C(C)C,2.3973,89.35,-0.2334,-0.0077,0.2257,0.225587,42.24,-389.529288,-389.51738,-389.516435,-389.56753,9
100530,CCC(C)C(=O)C(C)O,2.9314,82.63,-0.257,-0.0242,0.2328,0.202452,40.475,-425.458269,-425.446921,-425.445977,-425.495812,9
100531,CCC(C)C(=O)N(C)C,3.2562,87.97,-0.2333,0.035,0.2682,0.21483,41.091,-405.586546,-405.574679,-405.573735,-405.624917,9
100532,CCC(O)C(=O)C(C)C,2.7623,82.93,-0.2569,-0.0251,0.2317,0.202555,40.373,-425.459887,-425.448599,-425.447655,-425.497518,9
100533,CCC(O)C(=O)C(C)O,1.8832,76.04,-0.2726,-0.039,0.2335,0.179088,38.895,-461.386484,-461.375699,-461.374755,-461.422876,9
100534,CCC(O)C(=O)N(C)C,4.1475,80.89,-0.2467,0.0218,0.2685,0.192059,39.101,-441.518582,-441.507531,-441.506586,-441.555012,9
100535,CCN(C)C(=O)C(C)C,3.3344,87.15,-0.2306,0.0328,0.2634,0.215199,40.927,-405.589494,-405.57787,-405.576926,-405.627108,9
100536,CCN(C)C(=O)C(C)O,4.2673,80.14,-0.2448,0.0224,0.2673,0.192033,39.154,-441.519903,-441.508929,-441.507985,-441.556383,9
100537,CCN(C)C(=O)N(C)C,3.0982,84.65,-0.2245,0.053,0.2775,0.204023,39.915,-421.634627,-421.623247,-421.622303,-421.671191,9
100538,CN(C)C(=O)C(O)CO,3.5528,73.48,-0.2425,0.0171,0.2596,0.168938,37.703,-477.438502,-477.42773,-477.426786,-477.474946,9
100539,COC(C)C(=O)C(C)C,1.633,82.43,-0.2302,-0.0196,0.2106,0.201939,40.56,-425.443232,-425.431707,-425.430762,-425.480436,9
100540,COC(C)C(=O)C(C)O,3.7053,75.88,-0.2602,-0.0286,0.2315,0.178292,38.998,-461.372823,-461.361778,-461.360834,-461.409584,9
100541,COC(C)C(=O)N(C)C,3.5021,81.11,-0.2335,0.0237,0.2572,0.190975,39.406,-441.500747,-441.489305,-441.488361,-441.537853,9
100542,CC(CO)C(=O)C1CC1,1.2178,80.17,-0.2407,-0.0115,0.2292,0.180559,36.935,-424.232921,-424.222589,-424.221645,-424.269137,9
100543,CC(CO)C(=O)C1CN1,1.8926,76.86,-0.2542,-0.0254,0.2288,0.169573,35.809,-440.272642,-440.262509,-440.261564,-440.308558,9
100544,CC(CO)C(=O)C1CO1,0.898,71.94,-0.2486,-0.0293,0.2193,0.156535,35.286,-460.145061,-460.135082,-460.134138,-460.180627,9
100545,CC(CO)C(=O)N1CC1,2.1897,77.09,-0.2458,0.002,0.2478,0.168983,35.948,-440.27879,-440.268497,-440.267553,-440.315597,9
100546,CCC(C)C(=O)C1CC1,2.4716,87.43,-0.2376,-0.0089,0.2287,0.203998,38.18,-388.310694,-388.300139,-388.299195,-388.347192,9
100547,CCC(C)C(=O)C1CN1,2.4899,83.78,-0.2531,-0.023,0.23,0.19294,37.088,-404.350765,-404.3404,-404.339455,-404.386982,9
100548,CCC(C)C(=O)C1CO1,1.871,79.19,-0.2447,-0.0258,0.2189,0.17983,36.613,-424.225956,-424.215639,-424.214694,-424.26209,9
100549,CCC(C)C(=O)N1CC1,2.7622,84.23,-0.2421,0.0063,0.2484,0.192427,37.203,-404.357327,-404.346837,-404.345893,-404.393981,9
100550,CCC(O)C(=O)C1CC1,3.1551,81.06,-0.2594,-0.0246,0.2348,0.180905,36.346,-424.241798,-424.231856,-424.230912,-424.277363,9
100551,CCC(O)C(=O)C1CN1,1.6445,77.92,-0.2634,-0.0384,0.225,0.169786,35.358,-440.280233,-440.270426,-440.269482,-440.315661,9
100552,CCC(O)C(=O)C1CO1,2.6456,72.7,-0.267,-0.0435,0.2235,0.156724,34.819,-460.152932,-460.143258,-460.142314,-460.187986,9
100553,CCC(O)C(=O)N1CC1,3.6933,77.23,-0.2564,-0.0096,0.2468,0.169369,35.384,-440.284832,-440.274984,-440.27404,-440.320599,9
100554,CCN(C)C(=O)C1CC1,3.3262,85.32,-0.2303,0.0305,0.2608,0.193295,36.997,-404.370217,-404.359721,-404.358777,-404.407565,9
100555,CCN(C)C(=O)C1CN1,3.8386,81.78,-0.2417,0.0169,0.2586,0.182452,35.828,-420.41149,-420.401302,-420.400358,-420.447855,9
100556,CCN(C)C(=O)C1CO1,2.6374,76.99,-0.2382,0.0123,0.2504,0.169059,35.475,-440.284391,-440.274113,-440.273169,-440.32112,9
100557,CCN(C)C(=O)N1CC1,2.8235,81.43,-0.2324,0.042,0.2743,0.181718,35.978,-420.41461,-420.404406,-420.403462,-420.450651,9
100558,COC(C)C(=O)C1CC1,2.4049,81.16,-0.2404,-0.0151,0.2253,0.179962,36.569,-424.225274,-424.214937,-424.213993,-424.26233,9
100559,COC(C)C(=O)C1CN1,3.3577,77.51,-0.2522,-0.0246,0.2276,0.168746,35.51,-440.260444,-440.250283,-440.249339,-440.296531,9
100560,COC(C)C(=O)C1CO1,2.6409,72.57,-0.2401,-0.0328,0.2073,0.155826,34.989,-460.139005,-460.129021,-460.128077,-460.174427,9
100561,COC(C)C(=O)N1CC1,3.4354,77.53,-0.2398,-0.0005,0.2392,0.168495,35.562,-440.269249,-440.259089,-440.258145,-440.305197,9
100562,OCC(O)C(=O)C1CC1,2.9154,73.8,-0.2556,-0.0334,0.2222,0.157979,34.539,-460.164936,-460.155465,-460.154521,-460.200118,9
100563,OCC(O)C(=O)C1CN1,2.3248,70.32,-0.2612,-0.0387,0.2225,0.146712,33.857,-476.201181,-476.191802,-476.190858,-476.235946,9
100564,OCC(O)C(=O)C1CO1,2.8027,65.49,-0.2612,-0.0522,0.209,0.133769,32.997,-496.075974,-496.06679,-496.065846,-496.110579,9
100565,OCC(O)C(=O)N1CC1,3.4674,70.41,-0.2538,-0.014,0.2398,0.146526,33.571,-476.210586,-476.201229,-476.200285,-476.24554,9
100566,CC(CO)C(=O)CC#C,1.284,77.42,-0.243,-0.0238,0.2192,0.155084,37.771,-423.002977,-422.992225,-422.99128,-423.039742,9
100567,CC(CO)C(=O)CC#N,3.9074,72.68,-0.2683,-0.0437,0.2246,0.144784,35.673,-439.1097,-439.099324,-439.09838,-439.14635,9
100568,CCC(C)C(=O)CC#C,2.1465,84.56,-0.2404,-0.0192,0.2212,0.178484,39.06,-387.083,-387.071954,-387.07101,-387.120477,9
100569,CCC(C)C(=O)CC#N,2.1458,79.81,-0.2637,-0.0365,0.2272,0.168083,37.052,-403.189948,-403.179244,-403.1783,-403.227289,9
100570,CCC(O)C(=O)CC#C,2.5195,77.54,-0.2614,-0.0335,0.2279,0.155326,37.291,-423.013029,-423.002647,-423.001703,-423.049042,9
100571,CCC(O)C(=O)CC#N,2.5622,73.01,-0.2799,-0.052,0.2279,0.144846,35.374,-439.118442,-439.108351,-439.107407,-439.154429,9
100572,CCN(C)C(=O)CC#C,3.7894,82.89,-0.2379,0.0282,0.2661,0.167634,37.942,-403.142046,-403.131105,-403.13016,-403.179754,9
100573,CCN(C)C(=O)CC#N,7.049,78.12,-0.2545,0.0117,0.2661,0.157594,35.838,-419.249632,-419.239167,-419.238223,-419.286327,9
100574,COC(C)C(=O)CC#C,3.1486,79.03,-0.2452,-0.0187,0.2265,0.154104,37.596,-422.997973,-422.987171,-422.986227,-423.035062,9
100575,COC(C)C(=O)CC#N,6.5162,73.94,-0.2681,-0.0377,0.2304,0.143869,35.511,-439.105426,-439.095005,-439.094061,-439.14229,9
100576,OCC(O)C(=O)CC#C,2.6216,71.29,-0.2631,-0.0317,0.2315,0.13194,35.89,-458.933605,-458.923543,-458.922599,-458.969315,9
100577,OCC(O)C(=O)CC#N,5.3783,66.45,-0.2815,-0.05,0.2315,0.121609,33.898,-475.039983,-475.030282,-475.029338,-475.075443,9
100578,CC(CO)C(=N)NC=O,3.2522,74.5,-0.2512,-0.0218,0.2295,0.158145,35.999,-456.373428,-456.363168,-456.362224,-456.409408,9
100579,CC(CO)C(=O)CC=O,2.2686,73.41,-0.2501,-0.0436,0.2065,0.155223,36.458,-460.183959,-460.1733,-460.172356,-460.221235,9
100580,CC(CO)C(=O)NC=N,1.1083,77.36,-0.2564,-0.0216,0.2348,0.15835,36.121,-456.379769,-456.369425,-456.368481,-456.416436,9
100581,CC(CO)C(=O)NC=O,4.4205,70.99,-0.249,-0.0309,0.218,0.145133,35.418,-476.266658,-476.256269,-476.255325,-476.303308,9
100582,CC(CO)C(=O)OC=N,1.987,71.87,-0.2739,-0.0241,0.2498,0.144939,35.277,-476.251405,-476.241064,-476.24012,-476.287849,9
100583,CCC(C)C(=N)NC=O,4.442,81.78,-0.2488,-0.0198,0.229,0.181599,37.214,-420.450553,-420.440086,-420.439142,-420.486792,9
100584,CCC(C)C(=O)CC=O,2.2942,80.66,-0.2478,-0.0421,0.2057,0.178712,37.695,-424.262194,-424.251312,-424.250368,-424.299715,9
100585,CCC(C)C(=O)NC=N,1.7407,84.43,-0.2538,-0.0158,0.238,0.181612,37.451,-420.458319,-420.447672,-420.446728,-420.495281,9
100586,CCC(C)C(=O)NC=O,5.4923,78.28,-0.2464,-0.0289,0.2176,0.16852,36.685,-440.344542,-440.333884,-440.33294,-440.382024,9
100587,CCC(C)C(=O)OC=N,1.15,79.07,-0.2728,-0.0219,0.251,0.16841,36.533,-440.329987,-440.319412,-440.318467,-440.366773,9
100588,CCC(N)C(=O)NC=O,4.6379,75.08,-0.2431,-0.0335,0.2096,0.157951,36.119,-456.390981,-456.380564,-456.37962,-456.427349,9
100589,CCC(N)C(=O)OC=N,1.7732,75.82,-0.2442,-0.0244,0.2198,0.157594,36.07,-456.372991,-456.362577,-456.361633,-456.409481,9
100590,CCC(O)C(=N)NC=O,3.6814,74.9,-0.2495,-0.0239,0.2257,0.158415,35.529,-456.380835,-456.370878,-456.369934,-456.416448,9
100591,CCC(O)C(=O)CC=O,1.3781,74.01,-0.2633,-0.0558,0.2075,0.155411,36.039,-460.19164,-460.18126,-460.180316,-460.228486,9
100592,CCC(O)C(=O)NC=N,1.8492,77.44,-0.2509,-0.0191,0.2318,0.158273,35.909,-456.386571,-456.376441,-456.375497,-456.422387,9
100593,CCC(O)C(=O)NC=O,4.8329,71.76,-0.2649,-0.0432,0.2217,0.145397,34.897,-476.273893,-476.263899,-476.262955,-476.309762,9
100594,CCC(O)C(=O)OC=N,1.3438,72.44,-0.276,-0.0348,0.2412,0.144985,35.059,-476.256828,-476.246682,-476.245738,-476.292971,9
100595,CCN(C)C(=O)CC=O,5.077,77.96,-0.2437,-0.0171,0.2266,0.167794,36.708,-440.32368,-440.312805,-440.311861,-440.361594,9
100596,CCN(C)C(=O)NC=N,3.1003,81.85,-0.2399,0.0089,0.2488,0.1704,36.586,-436.511818,-436.501202,-436.500258,-436.548734,9
100597,CCN(C)C(=O)NC=O,6.4259,76.09,-0.2451,-0.0054,0.2397,0.157565,35.711,-456.397866,-456.387347,-456.386403,-456.434799,9
100598,CCN(C)C(=O)OC=N,2.2691,77.14,-0.2506,0.0056,0.2562,0.157705,35.408,-456.388059,-456.377592,-456.376647,-456.424904,9
100599,CNC(C)C(=O)OC=N,1.4531,76.09,-0.2251,-0.0243,0.2008,0.15712,35.89,-456.364747,-456.354321,-456.353377,-456.401286,9
100600,COC(C)C(=N)NC=O,3.8925,74.73,-0.2495,-0.0238,0.2257,0.157907,35.386,-456.371357,-456.361241,-456.360296,-456.406999,9
100601,COC(C)C(=O)CC=O,4.6687,73.55,-0.246,-0.0313,0.2147,0.153955,36.436,-460.176626,-460.165773,-460.164829,-460.21487,9
100602,COC(C)C(=O)NC=N,1.5651,76.96,-0.2485,-0.0192,0.2294,0.157948,35.612,-456.37647,-456.366277,-456.365333,-456.412225,9
100603,COC(C)C(=O)NC=O,5.1709,71.2,-0.2445,-0.0331,0.2114,0.145098,34.741,-476.263963,-476.25382,-476.252875,-476.299874,9
100604,COC(C)C(=O)OC=N,0.7292,72.38,-0.2579,-0.0304,0.2275,0.144322,35.015,-476.240824,-476.230465,-476.229521,-476.277629,9
100605,NC(CO)C(=O)NC=O,3.5756,67.94,-0.2531,-0.0415,0.2116,0.135345,33.996,-492.315976,-492.306215,-492.305271,-492.35163,9
100606,NC(CO)C(=O)OC=N,0.7933,68.91,-0.2429,-0.0313,0.2116,0.134625,34.44,-492.295489,-492.28555,-492.284606,-492.331231,9
100607,OCC(O)C(=N)NC=O,3.7174,67.66,-0.2526,-0.0243,0.2284,0.135757,33.542,-492.305561,-492.29617,-492.295226,-492.340581,9
100608,OCC(O)C(=O)CC=O,3.305,66.16,-0.2553,-0.0435,0.2117,0.131888,34.74,-496.112471,-496.102404,-496.10146,-496.148844,9
100609,OCC(O)C(=O)NC=N,1.4994,69.85,-0.2633,-0.0258,0.2375,0.135554,33.833,-492.312105,-492.302673,-492.301729,-492.346746,9
100610,OCC(O)C(=O)NC=O,5.2889,64.08,-0.26,-0.0398,0.2201,0.122836,32.864,-512.200292,-512.190985,-512.190041,-512.234962,9
100611,OCC(O)C(=O)OC=N,2.6768,65.35,-0.2685,-0.0418,0.2266,0.122052,33.257,-512.178884,-512.169255,-512.168311,-512.214433,9
100612,CCN(C)C(=NC)C#N,3.0668,86.65,-0.2262,-0.035,0.1911,0.168778,37.467,-399.340972,-399.330013,-399.329069,-399.377716,9
100613,CC(CO)C(C#C)C#C,1.375,83.31,-0.2616,0.0322,0.2939,0.154784,39.0,-385.812434,-385.80168,-385.800736,-385.848208,9
100614,CC(CO)C(C#C)C#N,3.0251,78.2,-0.2787,0.0122,0.2909,0.144535,36.873,-401.919588,-401.909189,-401.908245,-401.955222,9
100615,CCC(C)C(C#C)C#C,0.6111,90.65,-0.26,0.0335,0.2934,0.178339,40.201,-349.891191,-349.88026,-349.879316,-349.92717,9
100616,CCC(C)C(C#C)C#N,3.9167,85.4,-0.2843,0.0135,0.2979,0.168043,38.098,-365.998743,-365.988149,-365.987205,-366.034656,9
100617,CCC(C)C(C#N)C#N,4.683,80.41,-0.3327,-0.0086,0.3241,0.157751,36.077,-382.102684,-382.092457,-382.091512,-382.138321,9
100618,CCC(O)C(C#C)C#C,1.5348,83.59,-0.2549,0.0327,0.2876,0.154565,39.05,-385.816739,-385.806004,-385.80506,-385.85256,9
100619,CCC(O)C(C#C)C#N,2.9828,78.26,-0.2769,0.0094,0.2863,0.144446,36.743,-401.925236,-401.914926,-401.913982,-401.960777,9
100620,CCN(C)C(C#C)C#N,3.2061,82.39,-0.2409,0.0037,0.2447,0.156419,37.142,-382.026624,-382.016178,-382.015234,-382.062256,9
100621,CCN(C)C(C#N)C#N,4.8327,77.81,-0.2591,-0.0243,0.2348,0.145691,35.176,-398.125465,-398.115368,-398.114424,-398.161117,9
100622,COC(C)C(C#C)C#C,1.3724,83.58,-0.2515,0.0343,0.2858,0.154064,38.698,-385.806862,-385.795998,-385.795054,-385.843248,9
100623,COC(C)C(C#C)C#N,3.8016,78.48,-0.2699,0.0139,0.2838,0.143799,36.6,-401.913663,-401.903172,-401.902227,-401.94981,9
100624,NC(CO)C(C#C)C#N,5.0111,75.15,-0.2666,0.0047,0.2712,0.134443,35.67,-417.96844,-417.958565,-417.957621,-418.003479,9
100625,NC(C[NH3+])[C-](C#N)C#N,6.8675,82.21,-0.2678,-0.0819,0.186,0.132603,39.39,-414.18909,-414.177113,-414.176169,-414.227809,9
100626,[NH3+]CC(O)[C-](C#N)C#N,14.3284,79.57,-0.1725,-0.0246,0.1479,0.124236,33.472,-434.023921,-434.01451,-434.013566,-434.058834,9
100627,OCC(O)C(C#C)C#C,1.9236,76.12,-0.26,0.0255,0.2854,0.131744,37.135,-421.73875,-421.728555,-421.727611,-421.774054,9
100628,OCC(O)C(C#C)C#N,3.7346,70.78,-0.2706,0.0084,0.279,0.121304,35.325,-437.846148,-437.836215,-437.83527,-437.881246,9
100629,CC(C)(C#C)C(O)CO,2.3122,80.29,-0.2553,0.0515,0.3069,0.178689,40.74,-424.185649,-424.174762,-424.173818,-424.221012,9
100630,CC(C)(C#N)C(O)CO,4.0361,75.09,-0.2732,0.0337,0.307,0.16846,38.669,-440.29391,-440.283361,-440.282417,-440.329153,9
100631,CC(CO)C(C)(C)C#C,1.7613,87.49,-0.2584,0.0588,0.3172,0.201637,42.612,-388.256642,-388.24514,-388.244196,-388.29289,9
100632,CC(CO)C(C)(C)C#N,4.9934,82.07,-0.2776,0.0418,0.3193,0.191463,40.502,-404.366261,-404.355107,-404.354162,-404.402262,9
100633,CC(CO)C(C)(N)C#N,3.9872,78.86,-0.2641,0.0334,0.2975,0.180657,40.005,-420.412999,-420.402001,-420.401057,-420.448741,9
100634,CC(CO)C(C)(O)C#C,0.3327,80.38,-0.2615,0.0358,0.2973,0.177917,41.429,-424.185555,-424.174314,-424.17337,-424.221315,9
100635,CC(CO)C(C)(O)C#N,4.0355,75.18,-0.2772,0.0178,0.295,0.167588,39.343,-440.29299,-440.282097,-440.281153,-440.328649,9
100636,CC(N)(C#N)C(N)CO,2.0865,75.49,-0.2582,0.0233,0.2815,0.170376,38.95,-436.463341,-436.452823,-436.451879,-436.498382,9
100637,CC(N)(C#N)C(O)CO,4.0454,72.08,-0.2713,0.03,0.3013,0.157593,38.144,-456.342175,-456.331762,-456.330817,-456.377199,9
100638,CC(O)(C#C)C(O)CO,2.7465,73.43,-0.254,0.0394,0.2934,0.154952,39.637,-460.109445,-460.098848,-460.097904,-460.14447,9
100639,CC(O)(C#N)C(N)CO,3.0546,71.9,-0.2471,0.0109,0.258,0.156901,38.758,-456.340189,-456.329503,-456.328559,-456.375369,9
100640,CC(O)(C#N)C(O)CO,5.2435,68.45,-0.2816,0.015,0.2966,0.144273,37.794,-476.220633,-476.210156,-476.209211,-476.255778,9
100641,CCC(C)C(C)(C)C#C,0.6082,94.74,-0.2571,0.0616,0.3187,0.225235,43.799,-352.335209,-352.32356,-352.322616,-352.371402,9
100642,CCC(C)C(C)(C)C#N,4.026,89.26,-0.3073,0.0442,0.3515,0.215071,41.693,-368.445219,-368.433884,-368.43294,-368.481419,9
100643,CCC(C)C(C)(N)C#N,2.9138,86.15,-0.2641,0.0358,0.3,0.204059,41.244,-384.492328,-384.481156,-384.480211,-384.528153,9
100644,CCC(C)C(C)(O)C#C,1.1061,87.67,-0.2617,0.0383,0.3,0.201372,42.662,-388.264553,-388.2531,-388.252156,-388.300545,9
100645,CCC(C)C(C)(O)C#N,3.4368,82.35,-0.2942,0.0202,0.3143,0.191086,40.585,-404.372373,-404.361277,-404.360333,-404.408183,9
100646,CCC(O)C(C)(C)C#C,1.8692,87.75,-0.2518,0.0622,0.314,0.201337,42.756,-388.262838,-388.251327,-388.250383,-388.29886,9
100647,CCC(O)C(C)(C)C#N,5.1981,82.4,-0.2807,0.0445,0.3252,0.191248,40.584,-404.372261,-404.361146,-404.360202,-404.408045,9
100648,CCC(O)C(C)(N)C#N,5.636,78.9,-0.2532,0.0336,0.2868,0.180047,40.313,-420.414513,-420.403458,-420.402514,-420.450231,9
100649,CCC(O)C(C)(O)C#C,0.4155,80.71,-0.2504,0.0367,0.287,0.177531,41.625,-424.190895,-424.179574,-424.17863,-424.226756,9
100650,CCC(O)C(C)(O)C#N,4.224,75.51,-0.2757,0.0181,0.2938,0.16735,39.472,-440.297868,-440.286972,-440.286027,-440.33341,9
100651,CCN(C)C(C)(C)C#N,4.0747,86.58,-0.2242,0.0375,0.2617,0.203,40.929,-384.473766,-384.462546,-384.461602,-384.510038,9
100652,COC(C)C(C)(C)C#C,1.0223,88.17,-0.2503,0.0565,0.3068,0.201158,42.219,-388.256215,-388.244736,-388.243792,-388.292261,9
100653,COC(C)C(C)(C)C#N,3.81,82.78,-0.2677,0.0387,0.3064,0.190954,40.137,-404.365541,-404.354395,-404.353451,-404.401467,9
100654,COC(C)C(C)(N)C#N,4.9933,79.06,-0.254,0.039,0.293,0.179698,39.804,-420.408051,-420.39697,-420.396026,-420.444068,9
100655,COC(C)C(C)(O)C#C,1.3674,80.81,-0.2502,0.0368,0.2871,0.176993,41.239,-424.18212,-424.170698,-424.169754,-424.218369,9
100656,COC(C)C(C)(O)C#N,4.0136,75.69,-0.2687,0.0195,0.2882,0.166828,39.098,-440.289213,-440.278218,-440.277274,-440.32518,9
100657,CC(C)(C=O)C(O)CO,1.7075,74.8,-0.2515,-0.0234,0.228,0.178602,39.58,-461.367565,-461.356643,-461.355699,-461.403465,9
100658,CC(CO)C(C)(C)C=O,3.6139,81.83,-0.2447,-0.0196,0.225,0.201781,41.313,-425.434153,-425.422737,-425.421793,-425.470659,9
100659,CC(CO)C(C)(O)C=O,2.4783,74.92,-0.2466,-0.03,0.2166,0.177987,40.121,-461.365339,-461.354222,-461.353278,-461.401352,9
100660,CC(O)(C=O)C(O)CO,1.6915,67.57,-0.257,-0.0384,0.2185,0.156031,37.317,-497.301595,-497.291537,-497.290593,-497.336203,9
100661,CCC(C)C(C)(C)C=O,2.6717,89.13,-0.244,-0.016,0.228,0.225165,42.556,-389.51497,-389.503302,-389.502358,-389.551863,9
100662,CCC(C)C(C)(O)C=O,2.8301,82.0,-0.2468,-0.0237,0.2232,0.201282,41.642,-425.443244,-425.431758,-425.430814,-425.479564,9
100663,CCC(O)C(C)(C)C=O,3.1162,82.09,-0.244,-0.0132,0.2308,0.201447,41.431,-425.445153,-425.433732,-425.432788,-425.481432,9
100664,CCC(O)C(C)(O)C=O,1.874,74.93,-0.2491,-0.0385,0.2106,0.179111,38.951,-461.378967,-461.368409,-461.367465,-461.414097,9
100665,COC(C)C(C)(C)C=O,2.9554,82.74,-0.248,-0.0205,0.2275,0.200955,41.03,-425.434672,-425.423137,-425.422192,-425.471466,9
100666,COC(C)C(C)(O)C=O,1.7579,75.3,-0.2415,-0.0242,0.2173,0.177635,39.52,-461.366797,-461.355663,-461.354718,-461.403378,9
100667,CC(C)(CO)C(O)CO,2.2775,77.42,-0.2544,0.0607,0.3151,0.202566,42.063,-462.552663,-462.5413,-462.540356,-462.58861,9
100668,CC(CO)C(C)(C)CO,0.7021,84.69,-0.2607,0.0717,0.3324,0.225737,43.838,-426.619388,-426.607544,-426.6066,-426.655636,9
100669,CC(CO)C(C)(O)CO,1.3649,77.8,-0.2562,0.0607,0.3169,0.202412,42.376,-462.553971,-462.542455,-462.541511,-462.59016,9
100670,CC(O)(CO)C(O)CO,2.1096,70.67,-0.2556,0.058,0.3136,0.179477,40.471,-498.486852,-498.475933,-498.474989,-498.522295,9
100671,CCC(C)(C)C(C)CO,1.2675,91.82,-0.2612,0.0764,0.3376,0.249254,45.022,-390.69484,-390.682844,-390.6819,-390.731254,9
100672,CCC(C)(C)C(C)OC,1.0442,92.51,-0.2475,0.077,0.3245,0.248365,44.793,-390.694954,-390.682763,-390.681819,-390.732051,9
100673,CCC(C)(C)C(O)CO,2.4308,84.48,-0.2531,0.0606,0.3138,0.226363,43.14,-426.628056,-426.616629,-426.615685,-426.663918,9
100674,CCC(C)(O)C(C)CO,0.3919,84.84,-0.2561,0.0685,0.3246,0.225441,43.908,-426.62975,-426.6179,-426.616955,-426.666195,9
100675,CCC(C)(O)C(C)OC,1.5092,85.42,-0.2482,0.0689,0.3171,0.224722,43.694,-426.626349,-426.614362,-426.613417,-426.663259,9
100676,CCC(C)(O)C(O)CO,3.4621,77.8,-0.2451,0.0495,0.2947,0.202459,42.176,-462.558907,-462.547592,-462.546648,-462.594828,9
100677,CCC(C)C(C)(C)CC,0.0186,98.95,-0.2881,0.0767,0.3649,0.272741,46.246,-354.772429,-354.760229,-354.759285,-354.809054,9
100678,CCC(C)C(C)(C)CO,1.3167,91.8,-0.2629,0.0732,0.3361,0.249177,45.071,-390.696892,-390.684824,-390.68388,-390.733456,9
100679,CCC(C)C(C)(C)OC,1.0641,92.5,-0.245,0.0787,0.3237,0.248358,44.878,-390.694676,-390.682541,-390.681597,-390.731638,9
100680,CCC(C)C(C)(O)CC,1.2436,92.08,-0.2581,0.0674,0.3255,0.248777,45.191,-390.707602,-390.695498,-390.694554,-390.744377,9
100681,CCC(C)C(C)(O)CO,2.279,84.88,-0.2528,0.0628,0.3156,0.225797,43.617,-426.632675,-426.620976,-426.620031,-426.668925,9
100682,CCC(O)C(C)(C)CC,1.3531,92.04,-0.2581,0.0692,0.3273,0.249041,45.104,-390.704637,-390.692605,-390.691661,-390.741214,9
100683,CCC(O)C(C)(C)CO,0.3042,84.83,-0.2569,0.0694,0.3263,0.225328,44.015,-426.629456,-426.617501,-426.616557,-426.666045,9
100684,CCC(O)C(C)(C)OC,1.6876,85.37,-0.2498,0.0673,0.3171,0.224851,43.691,-426.625327,-426.613396,-426.612452,-426.662098,9
100685,CCC(O)C(C)(O)CC,0.2196,85.0,-0.2461,0.0662,0.3123,0.225211,44.024,-426.637221,-426.625359,-426.624415,-426.673617,9
100686,CCC(O)C(C)(O)CO,1.4501,77.81,-0.255,0.0623,0.3173,0.202094,42.468,-462.562742,-462.551238,-462.550294,-462.598801,9
100687,COC(C)(C)C(C)CO,2.3094,85.39,-0.2465,0.0763,0.3228,0.224752,43.707,-426.615968,-426.603984,-426.60304,-426.652847,9
100688,COC(C)(C)C(O)CO,1.3778,78.07,-0.2508,0.065,0.3157,0.202118,41.702,-462.550082,-462.538738,-462.537794,-462.586172,9
100689,COC(C)C(C)(C)CO,2.2211,85.47,-0.2486,0.072,0.3206,0.224715,43.646,-426.61787,-426.605804,-426.60486,-426.654846,9
100690,COC(C)C(C)(C)OC,0.2331,85.92,-0.2472,0.0828,0.33,0.224128,43.409,-426.615739,-426.603632,-426.602688,-426.653083,9
100691,COC(C)C(C)(O)CO,1.6835,78.3,-0.2495,0.0648,0.3143,0.201734,42.064,-462.551756,-462.540192,-462.539248,-462.58816,9
100692,CC#CC(C)C(C)CO,1.2289,91.45,-0.2408,0.0614,0.3023,0.202236,41.65,-388.270051,-388.258077,-388.257133,-388.308749,9
100693,CC#CC(C)C(O)CO,3.1218,84.28,-0.251,0.047,0.298,0.179417,39.798,-424.202868,-424.191508,-424.190564,-424.240442,9
100694,CC#CC(O)C(C)CO,0.8148,84.18,-0.2494,0.0379,0.2873,0.178572,40.503,-424.196007,-424.184226,-424.183282,-424.234514,9
100695,CC#CC(O)C(O)CO,0.9963,77.33,-0.2466,0.0358,0.2824,0.15532,38.912,-460.122286,-460.110891,-460.109947,-460.161204,9
100696,CCC(C)C(C)C#CC,0.1821,98.79,-0.2399,0.063,0.3029,0.225753,42.84,-352.348439,-352.336273,-352.335328,-352.387542,9
100697,CCC(C)C(O)C#CC,1.8663,91.59,-0.2478,0.0402,0.288,0.202069,41.705,-388.274341,-388.262374,-388.26143,-388.313099,9
100698,CCC(O)C(C)C#CC,1.2867,91.75,-0.2387,0.0585,0.2972,0.201836,41.861,-388.275192,-388.263105,-388.262161,-388.314144,9
100699,CCC(O)C(O)C#CC,0.8889,84.63,-0.2418,0.0372,0.279,0.178213,40.648,-424.199836,-424.187966,-424.187021,-424.240285,9
100700,COC(C)C(C)C#CC,1.1514,91.94,-0.2398,0.0622,0.302,0.201683,41.31,-388.268116,-388.256111,-388.255167,-388.306774,9
100701,COC(C)C(O)C#CC,2.4427,83.93,-0.245,0.0478,0.2928,0.178374,39.746,-424.191514,-424.179843,-424.178898,-424.230677,9
100702,CC(=O)C(O)C(O)CO,2.6851,68.82,-0.2626,-0.0227,0.2399,0.155803,37.423,-497.311007,-497.300517,-497.299572,-497.347079,9
100703,CC(C([NH3+])CN)C([O-])=O,6.8157,75.22,-0.2442,0.0328,0.277,0.183243,37.256,-457.576973,-457.566926,-457.565982,-457.612068,9
100704,CC(C([NH3+])CO)C([O-])=O,5.313,71.53,-0.2488,0.0281,0.2769,0.170444,36.614,-477.455558,-477.445613,-477.444669,-477.490585,9
100705,CC(C(O)C[NH3+])C([O-])=O,6.9721,71.64,-0.2503,0.0284,0.2787,0.170519,36.586,-477.459009,-477.449072,-477.448128,-477.494206,9
100706,CC(C(O)CO)C(C)=O,4.1218,75.54,-0.2348,-0.0037,0.2312,0.178952,39.415,-461.380056,-461.368986,-461.368042,-461.416497,9
100707,CC(C(O)CO)C(N)=O,2.8181,71.74,-0.2444,0.0268,0.2712,0.169661,37.989,-477.452743,-477.442469,-477.441524,-477.488664,9
100708,CC(C[NH3+])C(C)C([O-])=O,6.4518,78.47,-0.2383,0.0387,0.277,0.194261,37.768,-441.526249,-441.516139,-441.515195,-441.56134,9
100709,CC(C[NH3+])C(O)C([O-])=O,18.1183,75.49,-0.159,-0.0477,0.1113,0.170291,36.159,-477.380233,-477.370144,-477.3692,-477.415924,9
100710,CC(CO)C(C)C(C)=O,2.2301,82.04,-0.2434,-0.0135,0.2298,0.202159,40.952,-425.450723,-425.439264,-425.43832,-425.48767,9
100711,CC(CO)C(C)C(N)=O,3.0046,78.54,-0.2454,0.0314,0.2767,0.191719,40.694,-441.523523,-441.512047,-441.511103,-441.560804,9
100712,CC(CO)C([NH3+])C([O-])=O,3.7933,70.79,-0.2529,0.0142,0.267,0.169906,37.245,-477.451774,-477.441478,-477.440533,-477.487517,9
100713,CC(CO)C(O)C(C)=O,1.6843,75.14,-0.2582,-0.0288,0.2294,0.178738,39.273,-461.381636,-461.370555,-461.369611,-461.418235,9
100714,CC(CO)C(O)C(N)=O,2.8742,71.3,-0.2557,0.0158,0.2715,0.168563,38.885,-477.453829,-477.442936,-477.441992,-477.490196,9
100715,CC(CO)N(C)C(C)=O,2.9707,79.89,-0.2278,0.0391,0.2668,0.191621,39.752,-441.51287,-441.501594,-441.50065,-441.550008,9
100716,CC(CO)N(C)C(N)=O,3.5224,76.06,-0.225,0.0607,0.2858,0.181213,39.224,-457.575709,-457.564721,-457.563777,-457.612351,9
100717,CCC(C)C(C)C(C)=O,2.4452,89.43,-0.2375,-0.0078,0.2297,0.225538,42.266,-389.526905,-389.515156,-389.514212,-389.564283,9
100718,CCC(C)C(C)C(N)=O,3.2579,85.97,-0.2399,0.0368,0.2767,0.215165,41.976,-405.59961,-405.58789,-405.586946,-405.637107,9
100719,CCC(C)C([NH3+])C([O-])=O,4.927,78.43,-0.2505,0.015,0.2655,0.193431,38.443,-441.526678,-441.516212,-441.515268,-441.562664,9
100720,CCC(C)C(O)C(C)=O,2.7269,82.15,-0.2625,-0.0256,0.237,0.202213,40.443,-425.459268,-425.448035,-425.447091,-425.495899,9
100721,CCC(C)C(O)C(N)=O,3.8684,78.41,-0.2571,0.0185,0.2756,0.191959,40.138,-441.531414,-441.5203,-441.519356,-441.567973,9
100722,CCC(C)N(C)C(C)=O,3.386,86.42,-0.2309,0.037,0.2678,0.214821,41.141,-405.591052,-405.57949,-405.578546,-405.628165,9
100723,CCC(C)N(C)C(N)=O,3.5063,82.69,-0.2274,0.062,0.2894,0.204402,40.563,-421.65451,-421.64324,-421.642295,-421.691311,9
100724,CCC([NH3+])C(C)C([O-])=O,6.3528,78.81,-0.245,0.0318,0.2768,0.19371,37.986,-441.532616,-441.522376,-441.521432,-441.568016,9
100725,CCC([NH3+])C(N)C([O-])=O,5.3219,75.31,-0.2408,0.0276,0.2683,0.182752,37.572,-457.579442,-457.569162,-457.568218,-457.615016,9
100726,CCC([NH3+])C(O)C([O-])=O,5.2945,71.96,-0.2671,0.0172,0.2843,0.170313,36.204,-477.465441,-477.455694,-477.45475,-477.5002,9
100727,CCC(O)C(C)C(C)=O,3.5212,82.64,-0.2368,-0.0062,0.2306,0.201892,41.109,-425.455841,-425.444355,-425.443411,-425.492786,9
100728,CCC(O)C(C)C(N)=O,3.5235,79.08,-0.2365,0.0351,0.2716,0.192613,39.741,-441.53,-441.519239,-441.518295,-441.566287,9
100729,CCC(O)C([NH3+])C([O-])=O,4.9141,71.3,-0.2528,0.0026,0.2554,0.170493,36.337,-477.458979,-477.44914,-477.448195,-477.494152,9
100730,CCC(O)C(O)C(C)=O,2.5767,76.28,-0.256,-0.0245,0.2315,0.178789,39.103,-461.387218,-461.376351,-461.375407,-461.423582,9
100731,CCC(O)C(O)C(N)=O,3.3129,72.24,-0.2584,0.0211,0.2795,0.169346,37.839,-477.463924,-477.453715,-477.452771,-477.499201,9
100732,CC[NH+](C)C(C)C([O-])=O,4.8714,78.56,-0.2385,0.0178,0.2563,0.19238,38.316,-441.516372,-441.505756,-441.504811,-441.552278,9
100733,C[NH2+]C(C)C(C)C([O-])=O,14.7487,82.3,-0.1686,-0.0066,0.162,0.192626,38.827,-441.457007,-441.44623,-441.445286,-441.493376,9
100734,C[NH2+]C(C)C(N)C([O-])=O,5.1269,75.5,-0.2402,0.0237,0.264,0.182624,37.278,-457.570367,-457.560167,-457.559223,-457.605968,9
100735,C[NH2+]C(C)C(O)C([O-])=O,4.9471,72.04,-0.247,0.016,0.263,0.169758,36.507,-477.450762,-477.440613,-477.439669,-477.48622,9
100736,COC(C)C(C)C(C)=O,1.5499,82.79,-0.2413,-0.0115,0.2298,0.201259,40.805,-425.446445,-425.434769,-425.433825,-425.484044,9
100737,COC(C)C(C)C(N)=O,2.5134,79.31,-0.2429,0.0332,0.2761,0.190933,40.48,-441.519179,-441.507528,-441.506584,-441.557226,9
100738,COC(C)C([NH3+])C([O-])=O,4.0652,71.03,-0.2481,0.0169,0.265,0.16955,36.769,-477.449707,-477.439469,-477.438524,-477.485202,9
100739,COC(C)C(O)C(C)=O,3.5793,75.67,-0.2564,-0.0192,0.2372,0.178072,38.92,-461.375564,-461.364529,-461.363585,-461.412036,9
100740,COC(C)C(O)C(N)=O,4.1256,71.9,-0.2559,0.0231,0.279,0.168862,37.781,-477.453353,-477.442945,-477.442001,-477.488868,9
100741,NC(=O)C(O)C(O)CO,3.5472,64.98,-0.2581,0.0244,0.2825,0.146264,36.382,-513.387713,-513.37783,-513.376886,-513.422662,9
100742,[NH3+]C(C(O)CO)C([O-])=O,4.1304,64.07,-0.2535,0.0087,0.2621,0.14745,34.683,-513.385462,-513.376063,-513.375118,-513.420012,9
100743,NC(C([NH3+])CO)C([O-])=O,5.5378,68.09,-0.2435,0.026,0.2695,0.159447,36.255,-493.502848,-493.492807,-493.491862,-493.538057,9
100744,[NH3+]C(CO)C(O)C([O-])=O,5.4441,64.58,-0.2516,0.0134,0.2649,0.14703,35.075,-513.380745,-513.371005,-513.370061,-513.415888,9
100745,NCC([NH3+])C(O)C([O-])=O,5.3916,68.3,-0.2567,0.0181,0.2748,0.159891,35.47,-493.509277,-493.499714,-493.49877,-493.543741,9
100746,[NH3+]CC(O)C(O)C([O-])=O,5.4641,64.77,-0.269,0.0117,0.2807,0.147184,34.886,-513.389812,-513.380332,-513.379388,-513.424472,9
100747,CC(C)C(C)C(C)CO,1.3263,92.08,-0.2611,0.079,0.3401,0.24953,44.546,-390.696758,-390.684657,-390.683713,-390.73433,9
100748,CC(C)C(C)C(O)CO,2.3777,84.84,-0.2549,0.0618,0.3167,0.226646,42.635,-426.629687,-426.618235,-426.617291,-426.666149,9
100749,CC(C)C(O)C(C)CO,0.2637,85.04,-0.2564,0.0671,0.3236,0.225933,43.374,-426.628988,-426.617147,-426.616203,-426.66574,9
100750,CC(C)C(O)C(O)CO,1.54,78.17,-0.2603,0.0595,0.3197,0.202631,41.795,-462.558836,-462.54736,-462.546416,-462.595524,9
100751,CC(O)C(C)C(C)CO,2.2293,84.76,-0.2571,0.0685,0.3256,0.226,43.35,-426.627092,-426.615319,-426.614375,-426.663869,9
100752,CC(O)C(C)C(O)CO,1.5212,78.27,-0.2545,0.0557,0.3102,0.203813,40.643,-462.559833,-462.54898,-462.548035,-462.595601,9
100753,CC(O)C(O)C(C)CO,1.8285,77.78,-0.2549,0.0618,0.3167,0.20232,42.22,-462.554865,-462.543221,-462.542276,-462.591845,9
100754,CC(O)C(O)C(O)CO,4.2811,71.59,-0.249,0.0386,0.2877,0.179905,39.647,-498.486909,-498.476169,-498.475225,-498.52265,9
100755,CCC(C)C(C)C(C)C,0.0755,99.12,-0.2906,0.0774,0.368,0.272919,45.809,-354.774825,-354.762498,-354.761554,-354.812759,9
100756,CCC(C)C(C)C(C)O,1.3915,92.55,-0.2624,0.068,0.3304,0.249649,44.489,-390.702819,-390.69089,-390.689945,-390.739586,9
100757,CCC(C)C(O)C(C)C,1.389,92.27,-0.2587,0.0674,0.3261,0.249294,44.665,-390.706522,-390.694452,-390.693508,-390.743478,9
100758,CCC(C)C(O)C(C)O,2.2263,85.56,-0.2553,0.062,0.3174,0.226158,43.032,-426.636503,-426.624828,-426.623884,-426.673397,9
100759,CCC(O)C(C)C(C)C,1.328,92.38,-0.2597,0.0713,0.331,0.24935,44.623,-390.705709,-390.69367,-390.692726,-390.742776,9
100760,CCC(O)C(C)C(C)O,2.7375,85.37,-0.254,0.0671,0.3211,0.225808,43.423,-426.633545,-426.62179,-426.620846,-426.670209,9
100761,CCC(O)C(O)C(C)C,0.1716,85.28,-0.2486,0.0644,0.313,0.225715,43.442,-426.635185,-426.623306,-426.622362,-426.672359,9
100762,CCC(O)C(O)C(C)O,1.7203,78.46,-0.2439,0.0622,0.306,0.202446,41.912,-462.565975,-462.554515,-462.553571,-462.60243,9
100763,COC(C)C(C)C(C)C,1.0233,92.79,-0.2476,0.0761,0.3237,0.248743,44.285,-390.694835,-390.682593,-390.681649,-390.733001,9
100764,COC(C)C(C)C(C)O,0.6807,85.6,-0.247,0.0685,0.3156,0.225443,43.01,-426.623352,-426.611531,-426.610587,-426.660343,9
100765,COC(C)C(O)C(C)C,2.2715,85.7,-0.2514,0.0731,0.3245,0.225586,42.775,-426.62768,-426.615889,-426.614945,-426.664861,9
100766,COC(C)C(O)C(C)O,3.1135,77.87,-0.2428,0.0612,0.304,0.202107,41.645,-462.551603,-462.540002,-462.539058,-462.58855,9
100767,CC(C(O)CO)C1CC1,2.3536,82.3,-0.2524,0.0637,0.3161,0.204051,39.27,-425.407375,-425.39681,-425.395866,-425.44313,9
100768,CC(C(O)CO)C1CN1,1.3735,78.19,-0.2502,0.0649,0.3151,0.193247,38.198,-441.447223,-441.436917,-441.435973,-441.482605,9
100769,CC(C(O)CO)C1CO1,4.0257,74.94,-0.2515,0.0727,0.3242,0.180906,36.983,-461.334737,-461.324744,-461.3238,-461.369817,9
100770,CC(C(O)CO)N1CC1,3.5946,78.61,-0.2352,0.0758,0.311,0.193095,37.532,-441.442528,-441.43245,-441.431506,-441.478113,9
100771,CC(CO)C(C)C1CC1,1.3576,89.01,-0.258,0.0807,0.3387,0.22739,40.845,-389.477352,-389.466389,-389.465445,-389.513362,9
100772,CC(CO)C(C)C1CO1,2.0154,81.79,-0.2637,0.0737,0.3374,0.203254,39.186,-425.401295,-425.390493,-425.389549,-425.43743,9
100773,CC(CO)C(C)N1CC1,1.1214,85.91,-0.2336,0.073,0.3066,0.215435,39.896,-405.515088,-405.504262,-405.503318,-405.551006,9
100774,CC(CO)C(O)C1CC1,0.3732,81.96,-0.2569,0.0743,0.3312,0.20355,39.819,-425.405745,-425.394781,-425.393837,-425.442221,9
100775,CC(CO)C(O)C1CN1,2.2526,78.12,-0.2411,0.0523,0.2934,0.192755,38.508,-441.445773,-441.43517,-441.434226,-441.481609,9
100776,CC(CO)C(O)C1CO1,1.4493,74.68,-0.2615,0.0759,0.3374,0.180528,37.236,-461.331585,-461.321377,-461.320433,-461.366878,9
100777,CCC(C)C(C)C1CC1,0.0884,96.29,-0.2693,0.091,0.3603,0.250683,42.124,-353.554493,-353.543256,-353.542312,-353.591204,9
100778,CCC(C)C(C)C1CO1,1.7463,88.96,-0.2611,0.0825,0.3436,0.226666,40.445,-389.478829,-389.467788,-389.466844,-389.515427,9
100779,CCC(C)C(O)C1CC1,1.4371,89.26,-0.2568,0.0757,0.3325,0.226963,41.047,-389.483609,-389.472524,-389.47158,-389.520009,9
100780,CCC(C)C(O)C1CN1,1.5617,85.66,-0.2453,0.0718,0.3171,0.215838,39.992,-405.524308,-405.513376,-405.512432,-405.560794,9
100781,CCC(C)C(O)C1CO1,1.4453,82.24,-0.2621,0.0834,0.3454,0.203829,38.58,-425.408895,-425.398406,-425.397462,-425.444939,9
100782,CCC(O)C(C)C1CC1,1.3032,89.26,-0.2546,0.0693,0.3239,0.226721,41.136,-389.483958,-389.472794,-389.47185,-389.520903,9
100783,CCC(O)C(C)C1CO1,1.6601,81.93,-0.2596,0.064,0.3236,0.202918,39.323,-425.408006,-425.397133,-425.396188,-425.444509,9
100784,CCC(O)C(C)N1CC1,2.5968,86.24,-0.2446,0.0806,0.3252,0.215765,39.444,-405.524588,-405.514038,-405.513093,-405.559993,9
100785,CCC(O)C(O)C1CC1,0.5344,82.18,-0.2458,0.0633,0.3092,0.203193,39.992,-425.410754,-425.399761,-425.398817,-425.44725,9
100786,CCC(O)C(O)C1CN1,1.4588,78.65,-0.2465,0.0582,0.3047,0.19207,38.926,-441.450977,-441.440155,-441.43921,-441.487601,9
100787,CCC(O)C(O)C1CO1,1.7356,75.12,-0.2516,0.0658,0.3175,0.180318,37.301,-461.33813,-461.327969,-461.327025,-461.37348,9
100788,COC(C)C(C)C1CC1,1.0528,89.7,-0.2462,0.0885,0.3347,0.226518,40.605,-389.474881,-389.463807,-389.462863,-389.511381,9
100789,COC(C)C(C)C1CO1,0.7219,82.43,-0.251,0.0859,0.3369,0.203139,38.588,-425.396117,-425.385443,-425.384499,-425.432355,9
100790,COC(C)C(C)N1CC1,0.4708,86.72,-0.231,0.0909,0.3219,0.214725,39.609,-405.510456,-405.499583,-405.498638,-405.546685,9
100791,COC(C)C(O)C1CC1,2.2671,82.51,-0.2514,0.0805,0.332,0.203506,39.051,-425.404164,-425.393447,-425.392503,-425.440347,9
100792,COC(C)C(O)C1CN1,3.2066,78.95,-0.2381,0.0744,0.3126,0.192222,38.09,-441.443825,-441.433189,-441.432245,-441.480299,9
100793,COC(C)C(O)C1CO1,2.1943,75.35,-0.251,0.0753,0.3263,0.179439,37.169,-461.326552,-461.316099,-461.315154,-461.362769,9
100794,OCC(O)C(O)C1CC1,3.1379,74.11,-0.2526,0.0526,0.3052,0.18176,37.059,-461.338405,-461.32857,-461.327625,-461.373036,9
100795,OCC(O)C(O)C1CN1,2.6461,71.65,-0.2436,0.0555,0.2991,0.169253,37.138,-477.374336,-477.364018,-477.363074,-477.410239,9
100796,OCC(O)C(O)C1CO1,0.526,67.8,-0.2642,0.0582,0.3224,0.157534,35.389,-497.261879,-497.252249,-497.251304,-497.29675,9
100797,CC(CC#C)C(O)CO,1.8051,80.76,-0.2558,0.0478,0.3036,0.179374,39.622,-424.18888,-424.178048,-424.177104,-424.225,9
100798,CC(CC#N)C(O)CO,2.6238,75.67,-0.271,0.0289,0.2999,0.169171,37.501,-440.297458,-440.287005,-440.286061,-440.333388,9
100799,CC(CO)C(C)CC#C,1.1754,88.4,-0.2573,0.0547,0.312,0.202434,41.363,-388.257535,-388.246261,-388.245317,-388.294171,9
100800,CC(CO)C(C)CC#N,3.665,83.21,-0.2768,0.035,0.3118,0.192222,39.231,-404.366712,-404.355798,-404.354854,-404.403278,9
100801,CC(CO)C(O)CC#C,0.8584,81.05,-0.2555,0.0489,0.3044,0.178474,40.425,-424.185049,-424.173746,-424.172802,-424.221749,9
100802,CC(CO)C(O)CC#N,4.4981,76.0,-0.275,0.03,0.305,0.168384,38.198,-440.293439,-440.282591,-440.281647,-440.329865,9
100803,CC(CO)N(C)CC#N,4.1988,80.07,-0.2468,0.0172,0.264,0.181365,37.431,-420.396663,-420.386391,-420.385447,-420.432265,9
100804,CCC(C)C(C)CC#C,0.7925,95.74,-0.2572,0.0566,0.3137,0.225788,42.692,-352.335057,-352.32346,-352.322516,-352.372326,9
100805,CCC(C)C(C)CC#N,4.2238,90.49,-0.3082,0.0376,0.3458,0.215517,40.615,-368.444545,-368.433206,-368.432262,-368.482405,9
100806,CCC(C)C(O)CC#C,1.685,88.65,-0.2544,0.0512,0.3056,0.201762,41.726,-388.262786,-388.251269,-388.250325,-388.299848,9
100807,CCC(C)C(O)CC#N,5.0534,83.51,-0.2837,0.0323,0.316,0.191709,39.497,-404.371492,-404.360435,-404.359491,-404.408214,9
100808,CCC(C)N(C)CC#N,4.3445,86.68,-0.2282,0.0287,0.2569,0.203656,39.767,-384.475122,-384.464026,-384.463082,-384.511653,9
100809,CCC(O)C(C)CC#C,1.4729,88.57,-0.2539,0.058,0.3119,0.202113,41.529,-388.266762,-388.255434,-388.25449,-388.30331,9
100810,CCC(O)C(C)CC#N,4.0984,83.39,-0.2811,0.0388,0.3199,0.191907,39.392,-404.376304,-404.365337,-404.364393,-404.412756,9
100811,CCC(O)C(O)CC#C,0.7628,81.45,-0.2491,0.0497,0.2989,0.178285,40.478,-424.191782,-424.180557,-424.179612,-424.2284,9
100812,CCC(O)C(O)CC#N,4.5136,76.44,-0.2713,0.0313,0.3026,0.168206,38.242,-440.300405,-440.289643,-440.288699,-440.336703,9
100813,COC(C)C(C)CC#C,1.506,88.87,-0.2525,0.0556,0.308,0.201573,41.216,-388.25485,-388.243393,-388.242449,-388.291816,9
100814,COC(C)C(C)CC#N,4.8239,83.65,-0.264,0.0362,0.3003,0.191434,39.06,-404.363873,-404.352811,-404.351867,-404.400615,9
100815,COC(C)C(O)CC#C,2.892,81.76,-0.247,0.0565,0.3034,0.17843,39.654,-424.183731,-424.172646,-424.171702,-424.22035,9
100816,COC(C)C(O)CC#N,6.2925,76.67,-0.2743,0.0374,0.3117,0.168327,37.447,-440.292869,-440.282214,-440.28127,-440.329194,9
100817,NC(CC#N)C(O)CO,6.6814,72.64,-0.2498,0.0416,0.2914,0.158194,37.182,-456.343609,-456.333194,-456.33225,-456.379406,9
100818,OCC(O)C(O)CC#C,1.1075,74.28,-0.2605,0.0435,0.3039,0.156057,38.098,-460.119134,-460.108697,-460.107752,-460.154805,9
100819,OCC(O)C(O)CC#N,5.5953,69.16,-0.2821,0.0295,0.3116,0.14523,36.523,-476.223855,-476.213522,-476.212578,-476.259691,9
100820,CC(CC=O)C(O)CO,1.3105,75.76,-0.2523,-0.0264,0.2259,0.179089,38.469,-461.365231,-461.35429800000003,-461.353354,-461.402509,9
100821,CC(CO)C(C)CC=O,3.0247,83.38,-0.2486,-0.02,0.2286,0.202127,40.195,-425.434785,-425.423411,-425.422467,-425.472524,9
100822,CC(CO)C(C)NC=O,3.7972,79.72,-0.2473,0.0328,0.2802,0.191976,39.531,-441.511255,-441.500036,-441.499092,-441.548906,9
100823,CC(CO)C(C)OC=O,3.0175,76.23,-0.27,0.006,0.276,0.179255,38.383,-461.38648,-461.375491,-461.374547,-461.42349,9
100824,CC(CO)C(O)CC=O,3.2769,76.06,-0.2441,-0.0207,0.2234,0.17859,39.076,-461.36328,-461.352106,-461.351162,-461.400469,9
100825,CC(CO)N(C)CC=O,2.4701,80.12,-0.2387,-0.0313,0.2074,0.191454,38.364,-441.468972,-441.458335,-441.457391,-441.505268,9
100826,CC(NC=O)C(O)CO,3.2392,72.81,-0.2518,0.028,0.2798,0.169273,37.438,-477.441932,-477.431475,-477.430531,-477.478189,9
100827,CC(OC=N)C(O)CO,2.825,74.46,-0.2601,0.0227,0.2828,0.168078,37.863,-477.412525,-477.401749,-477.400805,-477.449174,9
100828,CC(OC=O)C(O)CO,3.1694,69.67,-0.2759,0.005,0.2809,0.155853,36.846,-497.316004,-497.305418,-497.304473,-497.352557,9
100829,CCC(C)C(C)CC=O,2.914,90.54,-0.2462,-0.017,0.2292,0.225559,41.519,-389.512474,-389.500795,-389.49985,-389.550634,9
100830,CCC(C)C(C)NC=O,3.6514,87.34,-0.2475,0.0346,0.2821,0.215415,40.712,-405.589624,-405.578246,-405.577302,-405.627492,9
100831,CCC(C)C(C)OC=O,4.1713,84.02,-0.2736,0.0104,0.284,0.20243,39.699,-425.464928,-425.45364,-425.452696,-425.502593,9
100832,CCC(C)C(O)CC=O,3.0139,83.39,-0.2479,-0.0163,0.2316,0.201982,40.333,-425.442574,-425.431216,-425.430272,-425.4798,9
100833,CCC(O)C(C)CC=O,3.2811,83.71,-0.2463,-0.0171,0.2292,0.201959,40.296,-425.443925,-425.432549,-425.431605,-425.481362,9
100834,CCC(O)C(C)NC=O,4.2127,80.21,-0.2436,0.0381,0.2817,0.191982,39.379,-441.521461,-441.51038,-441.509436,-441.55854,9
100835,CCC(O)C(C)OC=O,3.2053,76.7,-0.2753,0.0014,0.2766,0.179227,38.177,-461.395034,-461.38419,-461.383246,-461.431883,9
100836,CCC(O)C(O)CC=O,2.9206,76.49,-0.249,-0.0187,0.2302,0.178324,39.147,-461.370756,-461.359619,-461.358675,-461.407818,9
100837,COC(C)C(C)CC=O,3.1056,83.85,-0.2476,-0.019,0.2287,0.201358,40.025,-425.432698,-425.421208,-425.420264,-425.470387,9
100838,COC(C)C(C)NC=O,4.0538,80.54,-0.2487,0.0307,0.2793,0.191363,39.186,-441.508311,-441.497122,-441.496177,-441.545551,9
100839,COC(C)C(C)OC=O,3.8024,77.39,-0.2652,0.008,0.2732,0.178397,38.148,-461.382867,-461.371776,-461.370831,-461.420301,9
100840,COC(C)C(O)CC=O,4.3559,76.68,-0.2387,-0.0147,0.224,0.17847,38.391,-461.362699,-461.351655,-461.350711,-461.399866,9
100841,OCC(O)C(O)CC=O,3.9339,69.16,-0.2484,-0.0175,0.2309,0.155357,37.441,-497.294349,-497.28363,-497.282686,-497.331001,9
100842,CCN(C)C(=NC)C=O,2.6672,85.5,-0.2196,-0.0569,0.1627,0.179251,38.188,-420.403787,-420.392776,-420.391832,-420.440535,9
100843,CC(CO)C(C=O)C#C,3.0189,78.86,-0.2516,-0.0319,0.2197,0.154687,37.87,-422.994079,-422.983248,-422.982304,-423.030752,9
100844,CC(CO)C(C=O)C#N,2.9392,73.6,-0.2771,-0.0531,0.2239,0.144418,35.815,-439.099858,-439.089387,-439.088443,-439.136388,9
100845,CCC(C)C(C=O)C#C,2.4306,86.1,-0.2501,-0.0312,0.219,0.178234,39.075,-387.072379,-387.061354,-387.06041,-387.109337,9
100846,CCC(C)C(C=O)C#N,3.4265,80.65,-0.2753,-0.0526,0.2227,0.167951,37.043,-403.178497,-403.167812,-403.166868,-403.215476,9
100847,CCC(O)C(C=O)C#C,1.28,79.23,-0.2532,-0.0376,0.2156,0.154454,37.954,-422.997382,-422.986537,-422.985593,-423.034464,9
100848,CCC(O)C(C=O)C#N,2.1675,73.23,-0.2757,-0.052,0.2237,0.144385,35.658,-439.106895,-439.096531,-439.095587,-439.14333,9
100849,CCN(C)C(C=O)C#C,2.4473,83.68,-0.2298,-0.0354,0.1943,0.166518,38.044,-403.099943,-403.089162,-403.088218,-403.136383,9
100850,CCN(C)C(C=O)C#N,4.8782,77.0,-0.251,-0.0489,0.202,0.156161,36.08,-419.208095,-419.197614,-419.19667,-419.24431,9
100851,COC(C)C(C=O)C#C,3.6117,79.55,-0.2465,-0.0244,0.222,0.154229,37.466,-422.989438,-422.978674,-422.977729,-423.025857,9
100852,COC(C)C(C=O)C#N,4.4903,74.32,-0.2707,-0.0458,0.2249,0.143887,35.453,-439.094843,-439.084415,-439.083471,-439.131149,9
100853,OCC(O)C(C=O)C#C,2.6104,71.83,-0.262,-0.045,0.217,0.131614,36.07,-458.919277,-458.90897,-458.908026,-458.955775,9
100854,OCC(O)C(C=O)C#N,3.5776,66.17,-0.2756,-0.049,0.2266,0.121268,34.084,-475.028016,-475.018025,-475.017081,-475.063963,9
100855,CC(CO)C(C=O)C=O,3.0833,74.13,-0.2549,-0.0592,0.1956,0.154595,36.724,-460.169321,-460.158522,-460.157578,-460.206404,9
100856,CC(CO)N(C=N)C=O,1.5147,75.06,-0.2537,-0.0241,0.2296,0.158364,35.662,-456.367178,-456.357103,-456.356159,-456.402671,9
100857,CC(CO)N(C=O)C=O,6.6299,70.76,-0.2412,-0.0285,0.2127,0.144713,35.206,-476.251953,-476.241681,-476.240737,-476.288062,9
100858,CCC(C)C(C=O)C=O,3.5805,81.11,-0.2525,-0.0577,0.1949,0.178104,37.953,-424.247436,-424.236427,-424.235483,-424.28486,9
100859,CCC(C)N(C=N)C=O,2.0239,82.1,-0.2519,-0.0205,0.2314,0.181467,37.068,-420.445262,-420.434853,-420.433908,-420.481209,9
100860,CCC(C)N(C=O)C=O,5.9609,77.37,-0.2479,-0.0346,0.2134,0.168244,36.426,-440.33091,-440.320508,-440.319564,-440.366899,9
100861,CCC(O)C(C=O)C=O,2.1671,73.38,-0.2594,-0.0609,0.1984,0.154726,36.542,-460.177542,-460.166881,-460.165937,-460.214588,9
100862,CCN(C)C(C=O)C=O,2.1871,76.97,-0.2162,-0.0421,0.1741,0.166518,36.944,-440.280855,-440.270184,-440.269239,-440.317183,9
100863,COC(C)C(C=O)C=O,2.4079,74.01,-0.2557,-0.0557,0.2001,0.154272,36.199,-460.168076,-460.157383,-460.156439,-460.205015,9
100864,OCC(O)C(C=O)C=O,1.9625,66.26,-0.2666,-0.0698,0.1968,0.131857,34.669,-496.098863,-496.088734,-496.08779,-496.135449,9
100865,CC(CO)C(CO)C#C,2.0872,80.95,-0.2586,0.0428,0.3014,0.179212,39.944,-424.183233,-424.172171,-424.171227,-424.219495,9
100866,CC(CO)C(CO)C#N,2.786,75.68,-0.2791,0.0257,0.3048,0.168867,37.969,-440.291337,-440.280566,-440.279622,-440.327569,9
100867,CCC(C#C)C(C)CO,0.9924,88.19,-0.2557,0.0527,0.3084,0.20238,41.525,-388.259825,-388.248378,-388.247434,-388.296493,9
100868,CCC(C#C)C(C)OC,1.3811,88.48,-0.2476,0.0588,0.3064,0.201726,41.189,-388.25388,-388.242378,-388.241434,-388.290867,9
100869,CCC(C#C)C(O)CO,2.1792,80.77,-0.2583,0.04,0.2984,0.179418,39.604,-424.189901,-424.179066,-424.178122,-424.225914,9
100870,CCC(C#N)C(C)CO,3.1182,82.91,-0.2739,0.0345,0.3084,0.192148,39.427,-404.369483,-404.358366,-404.357422,-404.406104,9
100871,CCC(C#N)C(C)OC,4.3295,83.35,-0.2646,0.041,0.3056,0.191556,39.09,-404.363897,-404.352749,-404.351805,-404.40071,9
100872,CCC(C#N)C(O)CO,3.0657,75.81,-0.2788,0.0338,0.3127,0.16899,37.769,-440.299609,-440.288967,-440.288023,-440.335628,9
100873,CCC(C#N)N(C)CC,3.4015,86.82,-0.2329,0.034,0.2668,0.203898,39.815,-384.478727,-384.467466,-384.466522,-384.515712,9
100874,CCC(C)C(CC)C#C,0.6398,95.62,-0.2577,0.0561,0.3138,0.225766,42.811,-352.337043,-352.325337,-352.324393,-352.374195,9
100875,CCC(C)C(CC)C#N,3.9963,90.22,-0.3088,0.0381,0.3469,0.215614,40.674,-368.447037,-368.435671,-368.434727,-368.484192,9
100876,CCC(C)C(CO)C#C,1.5952,88.24,-0.2577,0.0453,0.3031,0.202823,41.122,-388.260505,-388.249267,-388.248322,-388.297002,9
100877,CCC(C)C(CO)C#N,3.6006,82.86,-0.2806,0.0287,0.3093,0.192403,39.197,-404.369003,-404.358016,-404.357072,-404.40556,9
100878,CCC(C)C(NC)C#N,4.2276,86.67,-0.2434,0.03,0.2733,0.204349,39.867,-384.482049,-384.470885,-384.469941,-384.518469,9
100879,CCC(C)C(OC)C#C,1.3294,88.21,-0.2511,0.0381,0.2892,0.201623,41.127,-388.249656,-388.238136,-388.237192,-388.286695,9
100880,CCC(C)C(OC)C#N,3.3338,83.65,-0.2839,0.0192,0.3031,0.191447,39.118,-404.360725,-404.34958,-404.348636,-404.397491,9
100881,CCC(N)C(NC)C#N,5.4673,83.93,-0.2408,0.0379,0.2787,0.193398,39.621,-400.523347,-400.512241,-400.511297,-400.559795,9
100882,CCC(O)C(CC)C#C,1.6813,88.5,-0.2551,0.0522,0.3073,0.20187,41.758,-388.263722,-388.252118,-388.251174,-388.30113,9
100883,CCC(O)C(CC)C#N,3.0154,82.75,-0.2804,0.0277,0.3082,0.192054,39.296,-404.378024,-404.366997,-404.366053,-404.414422,9
100884,CCC(O)C(CO)C#C,0.797,81.23,-0.2597,0.0427,0.3024,0.178936,40.04,-424.186705,-424.175599,-424.174655,-424.223238,9
100885,CCC(O)C(CO)C#N,2.4212,75.41,-0.2743,0.0198,0.2941,0.168774,37.922,-440.299081,-440.288349,-440.287405,-440.335235,9
100886,CCC(O)C(NC)C#N,3.5721,79.5,-0.2388,0.0251,0.2639,0.180928,38.523,-420.410396,-420.399522,-420.398577,-420.446636,9
100887,CCC(O)C(OC)C#C,1.8089,81.41,-0.2498,0.0294,0.2793,0.178165,39.697,-424.176068,-424.164889,-424.163945,-424.212786,9
100888,CCC(O)C(OC)C#N,4.5602,76.71,-0.286,0.0168,0.3029,0.167874,37.885,-440.284932,-440.274075,-440.273131,-440.321261,9
100889,CCN(C)C(CN)C#N,3.5476,83.42,-0.2346,0.0309,0.2655,0.193439,39.118,-400.521411,-400.510382,-400.509437,-400.558002,9
100890,CCN(C)C(CO)C#N,4.8596,80.37,-0.2463,0.0229,0.2692,0.181013,37.702,-420.397052,-420.386486,-420.385542,-420.433155,9
100891,CNC(C#N)C(C)CO,2.1258,79.97,-0.2475,0.0278,0.2753,0.180752,38.825,-420.405849,-420.394769,-420.393825,-420.442443,9
100892,CNC(C#N)C(C)OC,3.6168,80.43,-0.2496,0.0349,0.2845,0.180229,38.459,-420.400313,-420.389186,-420.388242,-420.437296,9
100893,CNC(C#N)C(N)CO,4.6272,76.61,-0.2603,0.0189,0.2792,0.170901,37.492,-436.454891,-436.444401,-436.443457,-436.490656,9
100894,CNC(C#N)C(O)CO,3.3294,72.66,-0.2561,0.0249,0.2809,0.158194,36.884,-456.332241,-456.321755,-456.320811,-456.368357,9
100895,CNC(C)C(NC)C#N,3.9395,83.53,-0.2292,0.0272,0.2564,0.193025,39.27,-400.519438,-400.508322,-400.507377,-400.55589,9
100896,CNC(C)C(OC)C#N,3.9508,80.48,-0.225,0.0222,0.2472,0.180223,38.435,-420.397464,-420.386452,-420.385508,-420.433836,9
100897,COC(C#C)C(C)CO,1.5142,81.09,-0.2582,0.0336,0.2918,0.178551,39.766,-424.174755,-424.163561,-424.162617,-424.211174,9
100898,COC(C#C)C(O)CO,3.2918,74.2,-0.2517,0.024,0.2756,0.155887,37.599,-460.103911,-460.093415,-460.092471,-460.139613,9
100899,COC(C#N)C(C)CO,2.8236,76.42,-0.2757,0.0149,0.2906,0.167901,37.903,-440.281245,-440.270291,-440.269346,-440.317766,9
100900,COC(C#N)C(N)CO,5.5106,72.87,-0.2435,0.019,0.2625,0.157465,37.201,-456.326204,-456.315499,-456.314555,-456.36221,9
100901,COC(C#N)C(O)CO,3.6974,69.25,-0.2676,0.0041,0.2717,0.145377,35.725,-476.209378,-476.199161,-476.198217,-476.245021,9
100902,COC(C)C(CO)C#C,2.122,81.57,-0.2511,0.0558,0.3069,0.178164,39.998,-424.175527,-424.164166,-424.163222,-424.212496,9
100903,COC(C)C(CO)C#N,4.7286,76.37,-0.2672,0.0376,0.3048,0.167905,37.923,-440.284598,-440.27357,-440.272626,-440.321465,9
100904,COC(C)C(OC)C#C,0.957,82.15,-0.2436,0.0334,0.277,0.177819,39.537,-424.168598,-424.157352,-424.156408,-424.205234,9
100905,COC(C)C(OC)C#N,3.7201,76.8,-0.2643,0.0205,0.2848,0.167324,37.478,-440.273212,-440.262238,-440.261293,-440.309886,9
100906,NC(CO)C(CO)C#N,3.8054,72.14,-0.252,0.0277,0.2797,0.158057,37.564,-456.334942,-456.324257,-456.323313,-456.371136,9
100907,NCC(C#N)C(O)CO,2.6884,72.22,-0.2457,0.0317,0.2774,0.158358,37.212,-456.341201,-456.330696,-456.329751,-456.377037,9
100908,OCC(O)C(CO)C#C,1.8668,73.82,-0.2632,0.0334,0.2966,0.156222,38.084,-460.10961,-460.099098,-460.098153,-460.145433,9
100909,OCC(O)C(CO)C#N,1.3394,68.23,-0.2716,0.0111,0.2827,0.14586,36.078,-476.220424,-476.210218,-476.209274,-476.256059,9
100910,CC(CO)C(CO)C=O,2.7405,75.83,-0.2437,-0.0163,0.2274,0.178935,39.017,-461.357633,-461.346475,-461.345531,-461.394585,9
100911,CCC(C)C(CC)C=O,2.78,90.12,-0.2426,-0.0164,0.2262,0.225524,41.682,-389.514321,-389.502521,-389.501577,-389.55262,9
100912,CCC(C)C(CO)C=O,3.0659,82.77,-0.2445,-0.017,0.2275,0.202323,40.336,-425.435729,-425.424282,-425.423338,-425.473217,9
100913,CCC(C)C(OC)C=O,1.8634,83.68,-0.2427,-0.0304,0.2124,0.201521,40.098,-425.431194,-425.419637,-425.418693,-425.469001,9
100914,CCC(C)N(CC)C=O,3.8807,86.47,-0.2351,0.032,0.2671,0.2154,40.3,-405.585554,-405.574219,-405.573274,-405.622979,9
100915,CCC(C=O)C(C)CO,1.6204,83.04,-0.2454,-0.0199,0.2256,0.202203,40.384,-425.437165,-425.425659,-425.424715,-425.474676,9
100916,CCC(C=O)C(C)OC,3.7059,83.66,-0.2394,-0.0101,0.2293,0.201542,40.096,-425.43321100000003,-425.421658,-425.420714,-425.470839,9
100917,CCC(C=O)C(O)CO,2.6807,75.8,-0.2559,-0.0315,0.2244,0.179209,38.523,-461.36615,-461.355225,-461.354281,-461.403132,9
100918,CCC(O)C(CC)C=O,2.8582,82.56,-0.2545,-0.0382,0.2163,0.203092,39.535,-425.446547,-425.435504,-425.43456,-425.483063,9
100919,CCC(O)C(CO)C=O,2.4857,75.25,-0.2535,-0.0349,0.2187,0.179659,38.256,-461.368733,-461.357884,-461.356939,-461.405186,9
100920,CCC(O)C(OC)C=O,2.5444,76.42,-0.2423,-0.0292,0.213,0.17793,38.935,-461.357444,-461.346068,-461.345123,-461.395173,9
100921,CCN(C)C(CO)C=O,2.4016,79.31,-0.2145,-0.0371,0.1774,0.191257,38.715,-441.471925,-441.461027,-441.460083,-441.508308,9
100922,CCN(C=O)C(C)CO,3.578,80.15,-0.2352,0.0317,0.2669,0.192552,38.76,-441.508508,-441.497677,-441.496732,-441.544739,9
100923,COC(C)C(CO)C=O,2.5653,75.81,-0.245,-0.0234,0.2215,0.178521,38.655,-461.354575,-461.3434,-461.342456,-461.391696,9
100924,COC(C)C(OC)C=O,1.9664,76.52,-0.2397,-0.0242,0.2155,0.177487,38.416,-461.346471,-461.335148,-461.334204,-461.383916,9
100925,COC(C=O)C(C)CO,3.0749,76.5,-0.2343,-0.0166,0.2177,0.178531,38.636,-461.352876,-461.341793,-461.340849,-461.389609,9
100926,COC(C=O)C(O)CO,3.8679,68.95,-0.2489,-0.0398,0.2091,0.155515,36.637,-497.282307,-497.271705,-497.270761,-497.318965,9
100927,OCC(O)C(CO)C=O,2.1774,68.3,-0.2429,-0.0181,0.2249,0.155926,37.27,-497.288877,-497.278195,-497.277251,-497.325104,9
100928,CC(CO)C(CO)CO,3.2925,78.41,-0.2447,0.0599,0.3046,0.203955,40.617,-462.544585,-462.533432,-462.532488,-462.581111,9
100929,CCC(C)C(CC)CC,0.0731,99.36,-0.2907,0.0827,0.3734,0.273309,45.268,-354.775256,-354.762879,-354.761934,-354.813292,9
100930,CCC(C)C(CC)CO,1.4497,92.75,-0.2632,0.0769,0.3401,0.250089,43.879,-390.695348,-390.683364,-390.68242,-390.732709,9
100931,CCC(C)C(CC)OC,0.9775,92.84,-0.2417,0.0808,0.3225,0.249021,43.823,-390.695142,-390.682818,-390.681874,-390.733237,9
100932,CCC(C)C(CO)CO,2.5511,85.18,-0.2477,0.0637,0.3115,0.227737,41.68,-426.623417,-426.612131,-426.611187,-426.660009,9
100933,CCC(C)C(CO)OC,1.3805,86.04,-0.2387,0.0741,0.3128,0.225636,42.522,-426.617286,-426.605235,-426.604291,-426.655055,9
100934,CCC(CC)C(C)CO,1.3327,92.2,-0.2615,0.0755,0.337,0.250016,43.954,-390.69546,-390.683388,-390.682444,-390.733071,9
100935,CCC(CC)C(C)OC,0.983,93.02,-0.2479,0.0796,0.3275,0.249081,43.771,-390.695246,-390.682958,-390.682014,-390.733385,9
100936,CCC(CC)C(O)CO,2.5155,85.11,-0.2529,0.0651,0.318,0.227002,42.111,-426.628493,-426.616931,-426.615987,-426.665517,9
100937,CCC(CO)C(C)CO,2.0313,84.96,-0.2592,0.0688,0.328,0.226315,42.87,-426.6202,-426.608163,-426.607219,-426.658032,9
100938,CCC(CO)C(C)OC,3.0775,85.92,-0.2432,0.0753,0.3185,0.226436,41.853,-426.621379,-426.609718,-426.608774,-426.658758,9
100939,CCC(CO)C(O)CO,2.2993,78.17,-0.2545,0.0638,0.3183,0.203513,40.854,-462.549714,-462.538382,-462.537438,-462.58648,9
100940,CCC(O)C(CC)CC,1.3943,92.32,-0.2593,0.0708,0.3301,0.249727,44.055,-390.704124,-390.692052,-390.691108,-390.741684,9
100941,CCC(O)C(CC)CO,0.1472,85.92,-0.2559,0.0741,0.3301,0.226149,42.877,-426.626116,-426.614162,-426.613218,-426.663769,9
100942,CCC(O)C(CC)OC,2.2586,85.84,-0.2466,0.0742,0.3208,0.226025,42.129,-426.626592,-426.614791,-426.613847,-426.663942,9
100943,CCC(O)C(CO)CO,2.0946,78.23,-0.2552,0.0584,0.3136,0.203896,40.627,-462.551843,-462.540635,-462.539691,-462.588456,9
100944,CCC(O)C(CO)OC,2.228,78.73,-0.2501,0.07,0.3201,0.203938,39.611,-462.55217,-462.541274,-462.54033,-462.588173,9
100945,CCC(OC)C(C)CO,1.1744,85.62,-0.2439,0.0765,0.3203,0.225823,42.483,-426.61758,-426.605666,-426.604722,-426.655036,9
100946,CCC(OC)C(C)OC,1.7529,86.43,-0.241,0.0735,0.3144,0.224927,42.162,-426.611175,-426.599103,-426.598159,-426.649159,9
100947,CCC(OC)C(O)CO,1.3894,78.66,-0.2484,0.0596,0.308,0.202734,40.661,-462.547268,-462.535791,-462.534847,-462.584565,9
100948,COC(C)C(CO)CO,3.2577,78.94,-0.2459,0.0652,0.3111,0.203054,40.529,-462.542903,-462.531476,-462.530531,-462.580251,9
100949,COC(C)C(CO)OC,1.5296,79.44,-0.2333,0.0745,0.3078,0.201708,40.944,-462.535351,-462.523507,-462.522562,-462.573272,9
100950,COC(CO)C(C)CO,2.0184,78.41,-0.2525,0.0699,0.3224,0.203116,40.526,-462.541966,-462.530542,-462.529598,-462.579449,9
100951,COC(CO)C(O)CO,3.1365,71.59,-0.2447,0.0657,0.3104,0.179846,38.973,-498.471682,-498.460609,-498.459665,-498.508392,9
100952,OCC(O)C(CO)CO,3.0913,70.93,-0.2438,0.0548,0.2987,0.1803,39.583,-498.473138,-498.462158,-498.461214,-498.509415,9
100953,CC(CO)C1(C)CC1C,1.3754,88.96,-0.2563,0.0777,0.3341,0.226682,41.843,-389.482488,-389.471283,-389.470339,-389.5183,9
100954,CC(CO)C1(C)CC1O,2.7551,81.51,-0.2462,0.0733,0.3194,0.203215,40.58,-425.40759,-425.396687,-425.395743,-425.44319,9
100955,CC(CO)C1(C)CN1C,0.9956,85.87,-0.2191,0.0747,0.2938,0.214809,40.947,-405.515779,-405.504717,-405.503772,-405.551487,9
100956,CC(CO)C1(C)OC1C,1.2028,81.64,-0.2528,0.0679,0.3207,0.202312,40.532,-425.414005,-425.402851,-425.401907,-425.450367,9
100957,CC(CO)C1(O)CC1C,0.2361,81.91,-0.249,0.0739,0.3229,0.202818,40.757,-425.410716,-425.399753,-425.398809,-425.446294,9
100958,CC(CO)C1(O)CC1O,1.7294,74.74,-0.2484,0.0673,0.3157,0.179534,39.351,-461.327846,-461.317308,-461.316363,-461.36386,9
100959,CC1(CC1O)C(O)CO,2.4754,74.74,-0.2509,0.0624,0.3133,0.179925,38.918,-461.335265,-461.324786,-461.323842,-461.370629,9
100960,CC1CC1(C)C(O)CO,2.5338,81.79,-0.2505,0.0587,0.3093,0.203486,40.166,-425.412297,-425.401479,-425.400535,-425.448084,9
100961,CC1CC1(O)C(O)CO,2.1987,75.33,-0.245,0.0603,0.3054,0.180025,38.716,-461.341126,-461.330795,-461.329851,-461.376072,9
100962,CC1NC1(C)C(O)CO,2.1017,78.46,-0.2505,0.0605,0.311,0.192475,39.154,-441.454905,-441.444386,-441.443442,-441.490153,9
100963,CC1OC1(C)C(O)CO,2.8802,74.95,-0.2518,0.0788,0.3306,0.180153,37.928,-461.347272,-461.337112,-461.336168,-461.382061,9
100964,CCC(C)C1(C)CC1C,0.0553,96.08,-0.2539,0.0817,0.3356,0.250053,43.126,-353.560648,-353.549199,-353.548255,-353.59675,9
100965,CCC(C)C1(C)CC1O,1.3349,88.94,-0.2495,0.0806,0.3301,0.226437,41.912,-389.484702,-389.473545,-389.4726,-389.520514,9
100966,CCC(C)C1(C)CN1C,1.1682,92.92,-0.2172,0.0792,0.2964,0.238047,42.302,-369.594101,-369.582745,-369.581801,-369.630162,9
100967,CCC(C)C1(C)OC1C,1.6681,89.02,-0.2529,0.0815,0.3344,0.225663,41.785,-389.492869,-389.481459,-389.480515,-389.529482,9
100968,CCC(C)C1(O)CC1C,1.2589,89.05,-0.2482,0.0744,0.3226,0.226145,42.075,-389.488589,-389.477355,-389.476411,-389.524441,9
100969,CCC(C)C1(O)CC1O,1.1411,81.92,-0.2446,0.0725,0.3171,0.202527,40.806,-425.4117,-425.400778,-425.399834,-425.44738,9
100970,CCC(O)C1(C)CC1C,1.3754,89.14,-0.2538,0.0701,0.3239,0.226213,42.098,-389.488879,-389.477509,-389.476565,-389.52515,9
100971,CCC(O)C1(C)CC1O,2.4184,82.08,-0.2494,0.0738,0.3232,0.202809,40.729,-425.410861,-425.399939,-425.398994,-425.446403,9
100972,CCC(O)C1(C)CN1C,1.4878,86.05,-0.2214,0.0675,0.289,0.214348,41.186,-405.522422,-405.511223,-405.510279,-405.558475,9
100973,CCC(O)C1(C)NC1C,2.1328,85.84,-0.2375,0.0659,0.3034,0.21496,41.245,-405.533948,-405.52271,-405.521766,-405.570319,9
100974,CCC(O)C1(C)OC1C,1.0889,82.13,-0.2522,0.0678,0.3199,0.201995,40.659,-425.419119,-425.407925,-425.406981,-425.455471,9
100975,CCC(O)C1(O)CC1C,2.0289,82.16,-0.2508,0.0638,0.3146,0.203058,40.384,-425.417973,-425.407193,-425.406249,-425.453484,9
100976,CCC(O)C1(O)CC1O,2.6138,74.62,-0.2525,0.0596,0.3121,0.179957,38.698,-461.342318,-461.332028,-461.331084,-461.377463,9
100977,CN1CC1(C)C(O)CO,3.3546,78.71,-0.2293,0.057,0.2862,0.19152,39.304,-441.445101,-441.434428,-441.433484,-441.480803,9
100978,COC(C)C1(C)CC1C,1.1665,89.86,-0.2429,0.0823,0.3252,0.22604,41.455,-389.475985,-389.464754,-389.46381,-389.512291,9
100979,COC(C)C1(C)CC1O,2.8021,82.45,-0.2187,0.0747,0.2934,0.203082,39.724,-425.403102,-425.392468,-425.391524,-425.438517,9
100980,COC(C)C1(C)CN1C,1.8439,86.63,-0.2204,0.0769,0.2973,0.214063,40.688,-405.510244,-405.499092,-405.498148,-405.546272,9
100981,COC(C)C1(C)NC1C,1.3114,86.32,-0.2382,0.0751,0.3133,0.214615,40.712,-405.520143,-405.508987,-405.508043,-405.55621,9
100982,COC(C)C1(C)OC1C,1.7821,82.47,-0.2513,0.0797,0.331,0.201734,40.091,-425.405997,-425.394927,-425.393983,-425.441973,9
100983,COC(C)C1(O)CC1C,1.5273,82.58,-0.2459,0.0752,0.3211,0.202329,40.36,-425.402811,-425.391839,-425.390895,-425.438802,9
100984,COC(C)C1(O)CC1O,3.4333,75.22,-0.2225,0.0677,0.2902,0.179247,38.692,-461.328197,-461.317824,-461.31688,-461.363314,9
100985,OCC(O)C1(O)CC1O,3.4631,67.75,-0.2474,0.0551,0.3026,0.156585,37.296,-497.261381,-497.251391,-497.250447,-497.296166,9
100986,CC(CO)C1(C)CCC1,1.3111,88.31,-0.2618,0.0786,0.3404,0.227878,40.168,-389.48209,-389.471508,-389.470564,-389.517219,9
100987,CC(CO)C1(C)CCO1,2.1641,80.97,-0.243,0.0745,0.3175,0.203904,38.632,-425.411386,-425.400938,-425.399994,-425.446797,9
100988,CC(CO)C1(C)COC1,2.5432,80.92,-0.2433,0.0683,0.3116,0.203938,38.382,-425.401334,-425.390856,-425.389912,-425.43689,9
100989,CC(CO)C1(O)CCC1,1.7165,81.29,-0.2546,0.0672,0.3219,0.203924,39.199,-425.413088,-425.402701,-425.401757,-425.448041,9
100990,CC(CO)C1(O)COC1,2.0185,73.87,-0.2529,0.0541,0.307,0.180196,37.349,-461.330955,-461.320735,-461.31979,-461.366206,9
100991,CC1(CCC1)C(O)CO,2.3774,81.03,-0.2532,0.0579,0.3111,0.204628,38.532,-425.411643,-425.401513,-425.400568,-425.446491,9
100992,CC1(CCO1)C(O)CO,3.1074,73.91,-0.2506,0.0646,0.3153,0.181553,36.161,-461.344192,-461.33463,-461.333686,-461.378491,9
100993,CC1(COC1)C(O)CO,2.8942,73.8,-0.2502,0.0481,0.2983,0.180914,36.651,-461.330061,-461.320085,-461.319141,-461.365273,9
100994,CCC(C)C1(C)CCC1,0.0405,95.42,-0.2741,0.0778,0.3518,0.251136,41.499,-353.560521,-353.549682,-353.548738,-353.595971,9
100995,CCC(C)C1(C)CCO1,1.5835,88.32,-0.2382,0.077,0.3152,0.227121,39.964,-389.489461,-389.47872,-389.477776,-389.525189,9
100996,CCC(C)C1(C)COC1,1.9833,87.93,-0.2419,0.0679,0.3098,0.227207,39.727,-389.479969,-389.469203,-389.468259,-389.515948,9
100997,CCC(C)C1(O)CCC1,1.3385,88.41,-0.2519,0.067,0.319,0.227301,40.478,-389.490933,-389.480279,-389.479335,-389.526362,9
100998,CCC(C)C1(O)COC1,0.7719,81.23,-0.2508,0.0578,0.3087,0.203385,38.651,-425.409597,-425.399078,-425.398134,-425.445311,9
100999,CCC(O)C1(C)CCC1,1.4203,88.38,-0.2572,0.0671,0.3243,0.227517,40.366,-389.488605,-389.47799,-389.477046,-389.523792,9
101000,CCC(O)C1(C)CCO1,2.8544,81.37,-0.2357,0.0666,0.3023,0.203478,38.798,-425.413923,-425.403411,-425.402466,-425.449415,9
101001,CCC(O)C1(C)COC1,2.7524,81.07,-0.243,0.0576,0.3006,0.20375,38.498,-425.407976,-425.397481,-425.396536,-425.443643,9
101002,CCC(O)C1(O)CCC1,2.0212,81.44,-0.2528,0.063,0.3158,0.204357,38.697,-425.42152,-425.411398,-425.410454,-425.456263,9
101003,CCC(O)C1(O)COC1,1.9932,74.32,-0.2537,0.0505,0.3043,0.180381,37.029,-461.339107,-461.329093,-461.328149,-461.374045,9
101004,COC(C)C1(C)CCC1,1.1022,89.12,-0.2482,0.0808,0.3289,0.227175,39.867,-389.479384,-389.468749,-389.467805,-389.514807,9
101005,COC(C)C1(C)CCO1,1.3931,81.89,-0.2405,0.0781,0.3185,0.203081,38.387,-425.407255,-425.396693,-425.395749,-425.44296,9
101006,COC(C)C1(C)COC1,2.982,81.74,-0.2354,0.0702,0.3056,0.203396,38.021,-425.397714,-425.387227,-425.386283,-425.433494,9
101007,COC(C)C1(O)CCC1,1.64,81.68,-0.2459,0.0698,0.3157,0.203221,38.934,-425.408041,-425.397519,-425.396574,-425.443484,9
101008,COC(C)C1(O)COC1,1.633,74.7,-0.2458,0.0674,0.3132,0.179419,37.062,-461.326099,-461.31577,-461.314826,-461.361786,9
101009,OCC(O)C1(O)CCC1,3.6994,74.01,-0.2468,0.0555,0.3023,0.181581,36.888,-461.345458,-461.335851,-461.334907,-461.379609,9
101010,OCC(O)C1(O)COC1,3.0937,66.98,-0.2547,0.0432,0.2979,0.157685,35.072,-497.261601,-497.252153,-497.251209,-497.295957,9
101011,CC(CO)C1(CO)CC1,2.2186,81.01,-0.2548,0.0629,0.3177,0.203978,39.841,-425.399887,-425.389167,-425.388223,-425.43567,9
101012,CC(CO)C1(CO)CN1,3.3199,77.78,-0.2389,0.0643,0.3032,0.193433,38.065,-441.450944,-441.440737,-441.439793,-441.485973,9
101013,CC(CO)C1(CO)CO1,1.8297,73.88,-0.2649,0.0671,0.332,0.180394,37.685,-461.332625,-461.322334,-461.32139,-461.368045,9
101014,CCC(C)C1(CC)CC1,0.2027,95.65,-0.2598,0.0859,0.3457,0.250716,42.368,-353.5566,-353.545323,-353.544379,-353.593261,9
101015,CCC(C)C1(CC)CO1,1.6709,88.34,-0.2555,0.08,0.3355,0.226726,40.679,-389.483834,-389.472857,-389.471913,-389.520129,9
101016,CCC(C)C1(CC1)OC,0.9987,89.03,-0.2289,0.0831,0.3119,0.226297,40.998,-389.471871,-389.460779,-389.459835,-389.508117,9
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101230,CCC(C)C1CC(C)C1,0.1325,97.01,-0.2761,0.0861,0.3622,0.251014,41.243,-353.56528,-353.554287,-353.553343,-353.601574,9
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101232,CCC(C)C1CC(O)C1,1.3258,89.69,-0.2522,0.0781,0.3303,0.22758,40.02,-389.489679,-389.478975,-389.478031,-389.52568,9
101233,CCC(O)C1CC(C)C1,1.5206,89.92,-0.2543,0.0722,0.3264,0.227454,40.069,-389.492364,-389.481595,-389.480651,-389.528466,9
101234,CCC(O)C1CC(C)O1,1.6227,82.54,-0.2514,0.0777,0.3291,0.204502,37.712,-425.424384,-425.414259,-425.413315,-425.459742,9
101235,CCC(O)C1CC(O)C1,1.475,82.3,-0.2554,0.0672,0.3227,0.20415,38.769,-425.417273,-425.406865,-425.405921,-425.452929,9
101236,COC(C)C1CC(C)C1,1.0887,90.13,-0.2482,0.0825,0.3307,0.22724,39.538,-389.482534,-389.471791,-389.470847,-389.518708,9
101237,COC(C)C1CC(C)O1,1.3209,82.9,-0.2406,0.0857,0.3263,0.20322,38.023,-425.409839,-425.399251,-425.398307,-425.44627,9
101238,COC(C)C1CC(O)C1,3.0814,81.97,-0.2364,0.0703,0.3066,0.204532,37.664,-425.409198,-425.399145,-425.398201,-425.444186,9
101239,OCC(O)C1CC(O)C1,1.3059,74.98,-0.2574,0.057,0.3144,0.181418,36.832,-461.340421,-461.330578,-461.329633,-461.375533,9
101240,CC(CO)C1CC1(C)C,1.3733,89.77,-0.2573,0.0776,0.3349,0.226277,41.921,-389.486148,-389.474869,-389.473924,-389.522223,9
101241,CC(CO)C1CC1(C)O,1.0547,82.63,-0.2476,0.0757,0.3234,0.202625,40.768,-425.4111,-425.40013,-425.399186,-425.44685,9
101242,CC(CO)C1OC1(C)C,1.1126,82.3,-0.2529,0.0674,0.3203,0.202098,40.506,-425.416918,-425.405758,-425.404814,-425.453361,9
101243,CC(CO)N1CC1(C)C,2.7738,86.52,-0.2341,0.0743,0.3085,0.215048,40.425,-405.528315,-405.517583,-405.516638,-405.563629,9
101244,CC1(C)CC1C(O)CO,2.6034,82.65,-0.2507,0.0638,0.3145,0.203402,40.074,-425.41522,-425.404488,-425.403544,-425.450859,9
101245,CC1(C)NC1C(O)CO,1.0604,79.41,-0.2398,0.0616,0.3014,0.192234,39.133,-441.459843,-441.449255,-441.448311,-441.495597,9
101246,CC1(C)OC1C(O)CO,1.2499,75.73,-0.2591,0.0558,0.3149,0.179208,38.572,-461.344402,-461.333804,-461.33286,-461.380414,9
101247,CC1(O)CC1C(O)CO,2.6353,75.48,-0.25,0.0629,0.3129,0.179648,38.963,-461.340133,-461.329671,-461.328727,-461.375519,9
101248,CCC(C)C1CC1(C)C,0.0532,96.99,-0.2543,0.0817,0.3361,0.24972,43.167,-353.564024,-353.552526,-353.551582,-353.600358,9
101249,CCC(C)C1CC1(C)O,1.3056,89.81,-0.2452,0.077,0.3222,0.225957,42.069,-389.48901,-389.477789,-389.476845,-389.525071,9
101250,CCC(C)C1OC1(C)C,1.6668,89.83,-0.2534,0.0825,0.3359,0.225524,41.767,-389.495824,-389.484432,-389.483488,-389.532297,9
101251,CCC(O)C1CC1(C)C,1.3801,90.02,-0.2523,0.075,0.3273,0.226086,42.033,-389.491381,-389.480062,-389.479117,-389.527597,9
101252,CCC(O)C1CC1(C)O,1.4905,82.8,-0.2453,0.0733,0.3187,0.202315,40.928,-425.416403,-425.405349,-425.404405,-425.452406,9
101253,CCC(O)C1NC1(C)C,2.2374,86.65,-0.2384,0.0719,0.3103,0.214611,41.279,-405.536024,-405.524711,-405.523766,-405.572797,9
101254,CCC(O)C1OC1(C)C,1.1273,82.9,-0.2538,0.0687,0.3225,0.201806,40.615,-425.420912,-425.409705,-425.408761,-425.45746,9
101255,COC(C)C1CC1(C)C,1.1532,90.43,-0.2427,0.0789,0.3216,0.225932,41.431,-389.479427,-389.468177,-389.467232,-389.515796,9
101256,COC(C)C1CC1(C)O,1.0328,83.17,-0.2405,0.0762,0.3167,0.202228,40.311,-425.404919,-425.393986,-425.393042,-425.440892,9
101257,COC(C)C1NC1(C)C,1.3035,86.7,-0.2387,0.0728,0.3116,0.21449,40.683,-405.520372,-405.509141,-405.508197,-405.556908,9
101258,COC(C)C1OC1(C)C,1.6994,82.84,-0.2506,0.0778,0.3284,0.201624,40.073,-425.406016,-425.394863,-425.393919,-425.442382,9
101259,CC(CO)C1CC1C#C,1.3669,85.22,-0.2417,0.0491,0.2908,0.179992,38.278,-387.042726,-387.032375,-387.031431,-387.078072,9
101260,CC(CO)C1CC1C#N,3.5709,79.53,-0.2674,0.0262,0.2936,0.170003,35.971,-403.152087,-403.14221,-403.141266,-403.187198,9
101261,CC(CO)C1NC1C#C,1.4014,81.7,-0.246,0.0317,0.2777,0.168822,37.213,-403.077792,-403.067669,-403.066725,-403.113405,9
101262,CC(CO)C1NC1C#N,4.0703,76.46,-0.2668,0.0109,0.2777,0.158557,35.149,-419.184355,-419.174554,-419.17361,-419.220033,9
101263,CC(CO)C1OC1C#C,1.3543,77.69,-0.2586,0.0178,0.2763,0.155906,36.525,-422.963238,-422.953138,-422.952194,-422.998894,9
101264,CC(CO)C1OC1C#N,2.7642,72.67,-0.278,-0.0078,0.2702,0.145644,34.444,-439.06436,-439.054619,-439.053674,-439.10021,9
101265,CC(CO)N1CC1C#C,2.4308,82.22,-0.2414,0.0255,0.2668,0.168694,36.751,-403.080331,-403.070492,-403.069547,-403.115016,9
101266,CC(CO)N1CC1C#N,3.2287,76.88,-0.265,0.0042,0.2692,0.158277,34.75,-419.186009,-419.17649,-419.175546,-419.220598,9
101267,CCC(C)C1CC1C#C,0.7942,92.38,-0.24,0.0505,0.2904,0.203325,39.561,-351.121025,-351.110442,-351.109498,-351.156711,9
101268,CCC(C)C1CC1C#N,4.1354,86.99,-0.2835,0.0316,0.3151,0.193242,37.332,-367.229566,-367.219371,-367.218427,-367.265096,9
101269,CCC(C)C1NC1C#C,1.5316,89.0,-0.2442,0.0369,0.2811,0.192021,38.618,-367.160446,-367.150002,-367.149058,-367.196142,9
101270,CCC(C)C1NC1C#N,4.6327,83.71,-0.2738,0.016,0.2898,0.181821,36.492,-383.267161,-383.257086,-383.256142,-383.302702,9
101271,CCC(C)C1OC1C#C,1.6702,85.07,-0.2593,0.0205,0.2798,0.179098,37.915,-387.04288,-387.032458,-387.031514,-387.078813,9
101272,CCC(C)C1OC1C#N,3.6752,79.91,-0.2945,-0.0026,0.2919,0.168912,35.802,-403.147413,-403.13739,-403.136446,-403.183039,9
101273,CCC(C)N1CC1C#C,0.7993,89.45,-0.2281,0.0344,0.2625,0.19145,38.618,-367.154905,-367.144596,-367.143652,-367.189967,9
101274,CCC(C)N1CC1C#N,3.1446,84.04,-0.2545,0.0137,0.2682,0.181227,36.495,-383.26173,-383.251776,-383.250831,-383.296648,9
101275,CCC(O)C1CC1C#C,2.0901,85.51,-0.24,0.0496,0.2896,0.179662,38.393,-387.04582,-387.035432,-387.034488,-387.081436,9
101276,CCC(O)C1CC1C#N,5.4667,80.21,-0.2741,0.0308,0.3049,0.169575,36.164,-403.15375,-403.143769,-403.142825,-403.189142,9
101277,CCC(O)C1NC1C#C,1.4503,81.75,-0.2467,0.0303,0.277,0.168648,37.272,-403.082911,-403.072759,-403.071814,-403.118998,9
101278,CCC(O)C1NC1C#N,3.8493,76.5,-0.2703,0.0093,0.2796,0.158504,35.122,-419.189198,-419.179451,-419.178507,-419.224817,9
101279,CCC(O)C1OC1C#C,0.7098,77.53,-0.2633,0.014,0.2774,0.155723,36.538,-422.964877,-422.954838,-422.953894,-423.00054,9
101280,CCC(O)C1OC1C#N,2.623,72.58,-0.285,-0.0093,0.2757,0.145374,34.503,-439.06893,-439.059218,-439.058274,-439.10456,9
101281,CCN(C)C1CC1C#N,4.3932,84.77,-0.2141,0.0298,0.2439,0.181678,36.442,-383.25253,-383.242491,-383.241546,-383.288097,9
101282,COC(C)C1CC1C#C,1.2497,85.33,-0.2356,0.053,0.2886,0.179458,37.865,-387.034975,-387.024643,-387.023699,-387.070512,9
101283,COC(C)C1CC1C#N,4.0449,80.0,-0.2578,0.0359,0.2937,0.169431,35.64,-403.145066,-403.135143,-403.134199,-403.18025,9
101284,COC(C)C1NC1C#C,1.3072,82.14,-0.2364,0.0318,0.2681,0.167993,37.078,-403.076165,-403.065899,-403.064955,-403.111849,9
101285,COC(C)C1NC1C#N,4.6355,76.88,-0.2611,0.0151,0.2761,0.157939,34.811,-419.177709,-419.167889,-419.166944,-419.213455,9
101286,COC(C)C1OC1C#C,1.5374,78.33,-0.2542,0.0192,0.2734,0.155301,36.198,-422.952122,-422.941963,-422.941019,-422.988181,9
101287,COC(C)C1OC1C#N,3.8589,72.89,-0.2682,-0.0028,0.2654,0.144985,34.136,-439.057011,-439.047197,-439.046253,-439.093162,9
101288,OCC(O)C1CC1C#C,2.6169,78.26,-0.2465,0.0421,0.2887,0.15695,36.43,-422.969176,-422.959364,-422.95842,-423.004214,9
101289,OCC(O)C1CC1C#N,5.3105,73.03,-0.2672,0.0228,0.2901,0.146761,34.248,-439.076177,-439.066752,-439.065808,-439.11103,9
101290,OCC(O)C1NC1C#C,1.8293,74.03,-0.2534,0.0268,0.2802,0.145856,35.332,-439.006802,-438.997278,-438.996333,-439.041618,9
101291,OCC(O)C1NC1C#N,2.6752,68.85,-0.2676,0.006,0.2736,0.135511,33.265,-455.11311,-455.103927,-455.102983,-455.147791,9
101292,OCC(O)C1OC1C#C,2.2614,70.73,-0.2566,0.0055,0.2621,0.132783,34.867,-458.887833,-458.878286,-458.877342,-458.9228,9
101293,OCC(O)C1OC1C#N,1.7713,65.15,-0.2763,-0.0103,0.2659,0.122341,32.831,-474.991681,-474.98242,-474.981475,-475.02655,9
101294,CC(CO)C1CC1C=O,2.7072,80.7,-0.2458,-0.0181,0.2277,0.180098,37.043,-424.221929,-424.211633,-424.210689,-424.257742,9
101295,CC(CO)C1CN1C=O,4.1722,77.02,-0.244,0.0078,0.2518,0.169184,35.697,-440.274242,-440.264284,-440.26334,-440.309531,9
101296,CC(CO)C1NC1C=O,4.3934,76.71,-0.2504,-0.0293,0.2211,0.168822,36.184,-440.261059,-440.25092,-440.249976,-440.296983,9
101297,CC(CO)C1OC1C=O,3.3121,72.82,-0.2615,-0.0456,0.2159,0.155902,35.332,-460.139654,-460.129591,-460.128647,-460.17542,9
101298,CC(CO)N1CC1C=O,3.0872,77.96,-0.2494,-0.0378,0.2116,0.168443,35.798,-440.256971,-440.247068,-440.246124,-440.292344,9
101299,CCC(C)C1CC1C=O,3.3684,87.9,-0.244,-0.0162,0.2278,0.203504,38.303,-388.300065,-388.28954,-388.288596,-388.336204,9
101300,CCC(C)C1CN1C=O,3.8254,84.03,-0.2465,0.009,0.2556,0.192638,36.984,-404.348158,-404.337904,-404.336959,-404.38382,9
101301,CCC(C)C1NC1C=O,3.1924,84.14,-0.2475,-0.0264,0.2211,0.192158,37.479,-404.340481,-404.330071,-404.329127,-404.376622,9
101302,CCC(C)C1OC1C=O,2.9428,80.26,-0.259,-0.0427,0.2164,0.179208,36.657,-424.219656,-424.209292,-424.208348,-424.255749,9
101303,CCC(C)N1CC1C=O,2.9525,85.31,-0.2381,-0.0284,0.2097,0.191553,37.431,-404.332978,-404.322711,-404.321767,-404.368465,9
101304,CCC(O)C1CC1C=O,2.7046,80.62,-0.2435,-0.0203,0.2233,0.180129,36.969,-424.225374,-424.215144,-424.2142,-424.261257,9
101305,CCC(O)C1CN1C=O,2.6221,77.04,-0.256,-0.0051,0.2509,0.169948,34.955,-440.284139,-440.274607,-440.273663,-440.318495,9
101306,CCC(O)C1NC1C=O,4.3499,77.35,-0.2463,-0.0216,0.2246,0.168469,36.345,-440.265147,-440.254928,-440.253984,-440.301316,9
101307,CCC(O)C1OC1C=O,2.9763,72.88,-0.254,-0.0306,0.2234,0.155934,35.197,-460.14462,-460.134742,-460.133798,-460.180452,9
101308,COC(C)C1CC1C=O,3.8359,81.16,-0.2339,-0.0089,0.225,0.179841,36.605,-424.215902,-424.205611,-424.204667,-424.251995,9
101309,COC(C)C1CN1C=O,3.352,77.67,-0.2518,0.0015,0.2533,0.168178,35.548,-440.265766,-440.255581,-440.254637,-440.30183,9
101310,COC(C)C1NC1C=O,3.628,76.48,-0.2425,-0.0164,0.2261,0.168601,35.57,-440.253248,-440.243301,-440.242356,-440.288873,9
101311,COC(C)C1OC1C=O,2.9354,72.7,-0.2528,-0.0287,0.2242,0.155707,34.858,-460.134629,-460.124776,-460.123832,-460.169972,9
101312,OCC(O)C1CC1C=O,3.1285,73.71,-0.25,-0.0197,0.2304,0.157263,35.163,-460.149242,-460.139544,-460.1386,-460.184487,9
101313,OCC(O)C1CN1C=O,5.0316,70.19,-0.2432,0.0183,0.2615,0.145906,33.988,-476.200516,-476.191027,-476.190083,-476.23525,9
101314,OCC(O)C1NC1C=O,3.7867,70.09,-0.2475,-0.0264,0.2211,0.145852,34.289,-476.188368,-476.178765,-476.177821,-476.223983,9
101315,OCC(O)C1OC1C=O,1.0461,66.14,-0.2591,-0.0453,0.2138,0.133089,33.378,-496.067705,-496.058242,-496.057298,-496.103004,9
101316,CC(CO)C1CC1CO,1.8732,82.81,-0.2584,0.0752,0.3336,0.203605,39.653,-425.401469,-425.390458,-425.389514,-425.438145,9
101317,CC(CO)C1NC1CO,3.2207,78.67,-0.2497,0.0644,0.3141,0.193091,38.34,-441.447535,-441.436904,-441.435959,-441.484155,9
101318,CC(CO)C1OC1CO,2.2565,75.04,-0.2613,0.0618,0.3231,0.180144,37.736,-461.329463,-461.318856,-461.317912,-461.366179,9
101319,CC(CO)N1CC1CO,3.5046,79.15,-0.2337,0.0614,0.295,0.193012,37.798,-441.442282,-441.43209,-441.431146,-441.477441,9
101320,CCC(C)C1CC1CC,0.0758,96.93,-0.2618,0.0817,0.3435,0.250545,42.192,-353.558996,-353.547602,-353.546658,-353.596031,9
101321,CCC(C)C1CC1CO,1.3035,89.95,-0.2572,0.078,0.3352,0.227038,40.917,-389.479423,-389.468178,-389.467234,-389.516329,9
101322,CCC(C)C1CC1OC,1.0161,90.18,-0.235,0.0784,0.3135,0.226701,40.463,-389.472627,-389.461546,-389.460602,-389.509141,9
101323,CCC(C)C1NC1CO,2.2067,86.05,-0.246,0.0721,0.3181,0.216481,39.603,-405.526388,-405.515511,-405.514566,-405.563129,9
101324,CCC(C)C1OC1CC,1.7019,89.56,-0.2554,0.0726,0.328,0.226669,40.533,-389.487836,-389.47667,-389.475726,-389.524685,9
101325,CCC(C)C1OC1CO,2.0865,82.42,-0.261,0.0751,0.3362,0.203465,39.031,-425.408829,-425.397959,-425.397015,-425.445665,9
101326,CCC(C)N1CC1CO,2.1979,86.61,-0.215,0.064,0.279,0.215376,39.961,-405.514946,-405.504053,-405.503108,-405.551013,9
101327,CCC(O)C1CC1CC,1.3998,90.06,-0.2551,0.0749,0.33,0.227025,40.985,-389.487222,-389.47602,-389.475076,-389.524028,9
101328,CCC(O)C1CC1CO,0.9496,82.9,-0.2537,0.0723,0.3259,0.20363,39.691,-425.407024,-425.396042,-425.395098,-425.443647,9
101329,CCC(O)C1CC1OC,1.9327,83.1,-0.2387,0.0688,0.3075,0.203453,39.143,-425.40209,-425.391411,-425.390467,-425.437828,9
101330,CCC(O)C1CN1CC,1.2976,87.21,-0.2246,0.07,0.2946,0.215204,40.009,-405.521519,-405.510536,-405.509592,-405.557937,9
101331,CCC(O)C1NC1CC,2.2293,86.75,-0.2429,0.0712,0.3141,0.215684,40.141,-405.53038,-405.519247,-405.518303,-405.567582,9
101332,CCC(O)C1NC1CO,3.2327,79.12,-0.2478,0.0659,0.3136,0.192757,38.52,-441.451843,-441.441119,-441.440175,-441.488784,9
101333,CCC(O)C1OC1CC,1.0204,83.02,-0.2561,0.0675,0.3236,0.202921,39.391,-425.413273,-425.402257,-425.401313,-425.450329,9
101334,CCC(O)C1OC1CO,2.2339,75.51,-0.2619,0.0608,0.3227,0.179796,37.896,-461.33343,-461.322761,-461.321817,-461.370243,9
101335,CCC1CC1C(C)CO,1.2717,89.89,-0.2609,0.0785,0.3394,0.227156,40.897,-389.482155,-389.470954,-389.47001,-389.518867,9
101336,CCC1CC1C(C)OC,1.213,90.29,-0.2454,0.081,0.3264,0.226759,40.446,-389.475495,-389.464293,-389.463349,-389.512569,9
101337,CCC1CC1C(O)CO,2.585,82.74,-0.2519,0.064,0.3159,0.204353,39.038,-425.411084,-425.400447,-425.399503,-425.447351,9
101338,CCC1CN1C(C)CO,2.8708,86.71,-0.2348,0.0791,0.314,0.215935,39.411,-405.520392,-405.509782,-405.508838,-405.556072,9
101339,CCC1NC1C(C)OC,1.2969,86.7,-0.2435,0.0722,0.3156,0.215524,39.586,-405.514995,-405.503953,-405.503008,-405.551894,9
101340,CCC1NC1C(O)CO,3.5178,79.47,-0.2468,0.0588,0.3056,0.192986,38.185,-441.453267,-441.442729,-441.441784,-441.489835,9
101341,CCC1OC1C(C)CO,0.8692,82.83,-0.2583,0.0747,0.333,0.203063,39.329,-425.410259,-425.399214,-425.39827,-425.447272,9
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101343,CCC1OC1C(O)CO,1.8671,75.02,-0.2537,0.0644,0.3181,0.180623,37.209,-461.336107,-461.325925,-461.324981,-461.371711,9
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101359,CC(CO)C1CC2OC12,1.8031,77.82,-0.2549,0.074,0.3288,0.18141,34.945,-424.181444,-424.172137,-424.171193,-424.215772,9
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101362,CCC(C)C1CC2CC12,0.252,92.34,-0.2481,0.0841,0.3322,0.228772,37.865,-352.335822,-352.325947,-352.325003,-352.370708,9
101363,CCC(C)C1CC2OC12,1.7316,85.19,-0.2492,0.0774,0.3266,0.204555,36.355,-388.25918,-388.249535,-388.248591,-388.293932,9
101364,CCC(C)C1OC2CC12,1.5041,85.33,-0.2321,0.0772,0.3093,0.204728,36.386,-388.2551,-388.245497,-388.244553,-388.28973,9
101365,CCC(O)C1CC2CC12,1.5697,85.39,-0.2448,0.0707,0.3155,0.205374,36.595,-388.262232,-388.252652,-388.251708,-388.296717,9
101366,CCC(O)C1CC2CN12,0.1453,81.59,-0.2288,0.0688,0.2976,0.194042,35.61,-404.298865,-404.28948,-404.288536,-404.333234,9
101367,CCC(O)C1CC2NC12,2.4899,82.21,-0.2251,0.0706,0.2957,0.193944,35.836,-404.301652,-404.292213,-404.291269,-404.33604,9
101368,CCC(O)C1CC2OC12,3.0441,78.24,-0.2506,0.0659,0.3165,0.181063,35.109,-424.185708,-424.176345,-424.175401,-424.22011,9
101369,CCC(O)C1CN2CC12,1.657,81.47,-0.2291,0.0623,0.2914,0.193834,35.624,-404.29918,-404.289734,-404.28879,-404.333669,9
101370,CCC(O)C1OC2CC12,1.1591,78.35,-0.2366,0.0639,0.3005,0.181099,35.177,-424.180337,-424.170982,-424.170038,-424.214729,9
101371,COC(C)C1CC2CC12,1.1293,85.65,-0.2392,0.0825,0.3217,0.204973,36.178,-388.251303,-388.241645,-388.2407,-388.286182,9
101372,COC(C)C1CC2CN12,1.701,82.18,-0.2302,0.0813,0.3115,0.193214,35.44,-404.289919,-404.28033,-404.279386,-404.32478,9
101373,COC(C)C1CC2NC12,1.4012,82.59,-0.226,0.0814,0.3074,0.193423,35.512,-404.291923,-404.282364,-404.281419,-404.326737,9
101374,COC(C)C1CC2OC12,0.8898,78.65,-0.2485,0.0787,0.3272,0.180572,34.768,-424.176063,-424.166595,-424.165651,-424.210845,9
101375,COC(C)C1OC2CC12,1.9086,78.69,-0.2292,0.08,0.3092,0.180725,34.675,-424.168028,-424.158662,-424.157718,-424.202565,9
101376,OCC(O)C1CC2CC12,2.6906,78.04,-0.2498,0.06,0.3098,0.182656,34.644,-424.185603,-424.176579,-424.175635,-424.219585,9
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101378,OCC(O)C1CC2NC12,3.9622,74.9,-0.2326,0.06,0.2926,0.171159,33.898,-440.224908,-440.216019,-440.215075,-440.258801,9
101379,OCC(O)C1CC2OC12,1.7849,70.65,-0.2508,0.0553,0.3061,0.157854,33.774,-460.105209,-460.096129,-460.095184,-460.139443,9
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101381,OCC(O)C1OC2CC12,1.4855,71.13,-0.2394,0.0547,0.2941,0.158417,33.195,-460.103453,-460.094669,-460.093725,-460.137371,9
101382,CC(CO)C1CC=CC1,1.2967,86.65,-0.2351,0.0299,0.265,0.205789,36.723,-388.301658,-388.291901,-388.290957,-388.336377,9
101383,CC(CO)C1CN=CO1,2.2422,75.15,-0.2472,0.0244,0.2715,0.170996,33.935,-440.296974,-440.287562,-440.286618,-440.331863,9
101384,CCC(C)C1CC=CC1,0.1222,93.8,-0.2335,0.0314,0.2649,0.229326,37.924,-352.379422,-352.36947,-352.368526,-352.414393,9
101385,CCC(C)C1CN=CO1,1.9107,82.21,-0.2446,0.0265,0.271,0.194566,35.125,-404.374997,-404.365405,-404.364461,-404.410049,9
101386,CCC(O)C1CC=CC1,1.3592,86.75,-0.2358,0.0296,0.2654,0.20558,36.792,-388.308194,-388.298406,-388.297462,-388.343154,9
101387,CCC(O)C1CN=CO1,2.0562,75.02,-0.252,0.0199,0.2719,0.171158,33.654,-440.303784,-440.294578,-440.293634,-440.338296,9
101388,COC(C)C1CC=CC1,1.2398,87.04,-0.2285,0.0369,0.2654,0.205318,36.308,-388.297966,-388.288165,-388.287221,-388.333078,9
101389,COC(C)C1CN=CO1,2.1741,75.48,-0.2467,0.0248,0.2714,0.170462,33.569,-440.291767,-440.282342,-440.281398,-440.326856,9
101390,OCC(O)C1CC=CC1,2.3299,79.36,-0.2426,0.0231,0.2657,0.182928,34.799,-424.23161,-424.222412,-424.221467,-424.265985,9
101391,OCC(O)C1CN=CO1,1.1655,67.62,-0.2593,0.0113,0.2706,0.148323,31.776,-476.226062,-476.217384,-476.21644,-476.260058,9
101392,CC(CO)C1CCC1=O,1.902,79.5,-0.2384,-0.02,0.2184,0.18049,36.466,-424.234691,-424.224653,-424.223708,-424.270047,9
101393,CC(CO)C1CNC1=O,3.713,75.83,-0.2473,0.0314,0.2787,0.170217,35.566,-440.305106,-440.295254,-440.294309,-440.340202,9
101394,CC(CO)C1COC1=N,2.1762,76.19,-0.2625,0.0235,0.286,0.170262,35.039,-440.280987,-440.271353,-440.270408,-440.315843,9
101395,CC(CO)C1COC1=O,3.1484,71.36,-0.2681,0.0081,0.2762,0.158183,34.017,-460.185258,-460.175737,-460.174793,-460.220083,9
101396,CC(CO)C1NCC1=O,2.7334,75.73,-0.2439,-0.0279,0.216,0.169208,35.661,-440.271542,-440.261658,-440.260714,-440.306912,9
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101398,CC(CO)N1CCC1=O,4.5775,77.0,-0.2492,0.0231,0.2723,0.171257,33.805,-440.31343,-440.304307,-440.303363,-440.347608,9
101399,CCC(C)C1CCC1=O,2.6285,86.76,-0.2359,-0.0171,0.2188,0.203967,37.653,-388.312684,-388.302473,-388.301529,-388.348269,9
101400,CCC(C)C1CNC1=O,3.4942,83.21,-0.2438,0.0365,0.2803,0.193589,36.797,-404.382688,-404.372615,-404.371671,-404.417986,9
101401,CCC(C)C1COC1=N,2.4855,83.6,-0.2613,0.0284,0.2897,0.193696,36.229,-404.358653,-404.348827,-404.347883,-404.393646,9
101402,CCC(C)C1COC1=O,4.0451,78.51,-0.2691,0.0109,0.28,0.181691,35.207,-424.263545,-424.253857,-424.252912,-424.298521,9
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101409,CCC(O)C1COC1=O,3.2014,71.16,-0.2757,0.0039,0.2796,0.158341,33.763,-460.191849,-460.182523,-460.181579,-460.226462,9
101410,CCC(O)C1NCC1=O,3.731,76.85,-0.2398,-0.0251,0.2147,0.168783,35.87,-440.274737,-440.264757,-440.263813,-440.310339,9
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101431,CC(CO)C1OCC1O,3.5339,74.76,-0.2452,0.0544,0.2996,0.180545,37.01,-461.332268,-461.321943,-461.320999,-461.368109,9
101432,CC1CCC1C(O)CO,2.4725,81.56,-0.253,0.0582,0.3112,0.205196,37.94,-425.412581,-425.402512,-425.401568,-425.447612,9
101433,CC1COC1C(O)CO,0.7436,74.68,-0.245,0.057,0.302,0.181043,36.549,-461.335783,-461.325629,-461.324685,-461.371626,9
101434,CC1OCC1C(O)CO,2.2376,74.44,-0.2484,0.0529,0.3013,0.181132,36.307,-461.335401,-461.32543,-461.324485,-461.370979,9
101435,CCC(C)C1CCC1C,0.0512,95.96,-0.2755,0.0786,0.3541,0.251256,41.183,-353.560952,-353.550028,-353.549084,-353.596784,9
101436,CCC(C)C1CCC1O,1.3997,89.29,-0.2541,0.0718,0.3259,0.227814,39.888,-389.487268,-389.476619,-389.475675,-389.522943,9
101437,CCC(C)C1COC1C,1.8272,88.49,-0.2392,0.0744,0.3135,0.22755,39.443,-389.484335,-389.473603,-389.472659,-389.520448,9
101438,CCC(C)C1OCC1C,1.6105,89.11,-0.2396,0.0769,0.3165,0.227699,39.382,-389.485513,-389.474796,-389.473851,-389.521486,9
101439,CCC(C)C1OCC1O,2.4119,82.33,-0.2442,0.0597,0.3039,0.203892,38.287,-425.410554,-425.399978,-425.399034,-425.446679,9
101440,CCC(O)C1CCC1C,1.4067,88.96,-0.2541,0.0684,0.3226,0.227858,39.912,-389.489214,-389.478566,-389.477622,-389.524792,9
101441,CCC(O)C1CCC1O,2.9484,81.66,-0.2415,0.0596,0.3011,0.204904,37.999,-425.418815,-425.408694,-425.40775,-425.454678,9
101442,CCC(O)C1COC1C,2.2268,81.7,-0.2411,0.0636,0.3047,0.203913,38.231,-425.412694,-425.402173,-425.401229,-425.448748,9
101443,CCC(O)C1OCC1C,1.1505,81.93,-0.24,0.0642,0.3042,0.203988,38.238,-425.41304,-425.402486,-425.401542,-425.4491,9
101444,CCC(O)C1OCC1O,2.1407,74.68,-0.247,0.0485,0.2955,0.181092,36.338,-461.340824,-461.330932,-461.329988,-461.375923,9
101445,COC(C)C1CCC1C,1.1394,89.1,-0.2479,0.0771,0.3251,0.22752,39.458,-389.478334,-389.467682,-389.466738,-389.513919,9
101446,COC(C)C1CCC1O,2.34,81.72,-0.2419,0.0704,0.3123,0.204762,37.612,-425.408899,-425.398824,-425.39788,-425.443861,9
101447,COC(C)C1COC1C,2.9112,81.95,-0.2331,0.0727,0.3058,0.203566,37.784,-425.40143,-425.390885,-425.389941,-425.43759,9
101448,COC(C)C1OCC1C,2.0165,82.02,-0.2346,0.0772,0.3118,0.203746,37.714,-425.400735,-425.390292,-425.389348,-425.436356,9
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101450,OCC(O)C1CCC1O,1.5287,74.67,-0.2449,0.0579,0.3029,0.18077,37.521,-461.33265,-461.322447,-461.321503,-461.367934,9
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101501,CCC(C)N=COC=O,4.27,80.06,-0.2609,-0.0252,0.2358,0.167751,36.586,-440.312243,-440.301657,-440.300713,-440.348912,9
101502,CC(CO)CC#CC#C,2.2315,94.49,-0.2402,-0.0096,0.2307,0.155807,38.122,-385.837323,-385.826638,-385.825694,-385.87356,9
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101506,CCC(O)CC#CC#C,2.2089,95.06,-0.2387,-0.0093,0.2294,0.155549,38.242,-385.841272,-385.830576,-385.829632,-385.877627,9
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101559,CC(CO)NC(=O)CO,5.2053,73.34,-0.2498,0.0271,0.2769,0.168931,37.6,-477.450678,-477.439958,-477.439014,-477.487839,9
101560,CC(CO)OC(=N)CO,2.846,73.14,-0.2596,0.031,0.2907,0.168388,37.753,-477.42186,-477.411029,-477.410084,-477.458808,9
101561,CC(CO)OC(=O)CN,0.3741,72.29,-0.2498,0.0101,0.2599,0.168911,37.607,-477.449759,-477.438882,-477.437938,-477.48726,9
101562,CC(CO)OC(=O)CO,1.5682,68.98,-0.2736,-0.0004,0.2731,0.156303,36.524,-497.329066,-497.318589,-497.317645,-497.365606,9
101563,CCC(=N)OC(C)CO,0.8107,80.06,-0.2653,0.0268,0.2922,0.192193,38.823,-441.497564,-441.486718,-441.485774,-441.534167,9
101564,CCC(=O)CC(C)CO,3.6126,83.0,-0.2425,-0.0075,0.2349,0.202013,40.468,-425.452968,-425.441386,-425.440442,-425.490997,9
101565,CCC(=O)CC(C)OC,2.1564,83.02,-0.2365,-0.0041,0.2324,0.20175,40.055,-425.448615,-425.437055,-425.436111,-425.486824,9
101566,CCC(=O)CC(O)CO,3.6451,76.07,-0.2456,-0.015,0.2305,0.179411,38.441,-461.379827,-461.368938,-461.367994,-461.417192,9
101567,CCC(=O)NC(C)CO,3.894,80.67,-0.2356,0.0407,0.2763,0.19212,39.466,-441.526281,-441.515017,-441.514073,-441.564242,9
101568,CCC(=O)OC(C)CO,1.3147,76.03,-0.2712,0.0135,0.2847,0.179529,38.11,-461.407897,-461.396948,-461.396003,-461.445661,9
101569,CCC(C)CC(=O)CC,2.3619,90.06,-0.2405,-0.0065,0.234,0.225524,41.709,-389.531409,-389.519623,-389.518678,-389.569634,9
101570,CCC(C)CC(=O)CO,2.9299,82.97,-0.2641,-0.0239,0.2402,0.202499,39.822,-425.454895,-425.443699,-425.442755,-425.492395,9
101571,CCC(C)CC(=O)NC,3.2586,87.79,-0.2417,0.0368,0.2785,0.215279,40.936,-405.597713,-405.585968,-405.585024,-405.636505,9
101572,CCC(C)CC(=O)OC,1.5026,83.31,-0.2676,0.018,0.2857,0.202975,39.509,-425.475335,-425.46399,-425.463046,-425.513164,9
101573,CCC(C)NC(=O)CC,3.2941,87.56,-0.2392,0.0375,0.2767,0.215151,41.055,-405.603506,-405.591845,-405.590901,-405.642223,9
101574,CCC(C)NC(=O)CO,4.3446,80.15,-0.2529,0.024,0.2769,0.192028,39.175,-441.527671,-441.516573,-441.515628,-441.565528,9
101575,CCC(C)NC(=O)NC,3.3805,84.58,-0.2371,0.0648,0.3019,0.204122,40.601,-421.658953,-421.647334,-421.64639,-421.697036,9
101576,CCC(C)NC(=O)OC,2.1945,80.52,-0.2471,0.0647,0.3118,0.191954,39.116,-441.540747,-441.529408,-441.528464,-441.579123,9
101577,CCC(C)OC(=N)CO,2.3909,80.41,-0.2543,0.0384,0.2926,0.191415,39.413,-441.500148,-441.488909,-441.487965,-441.537422,9
101578,CCC(C)OC(=N)OC,1.2667,80.76,-0.2529,0.0611,0.314,0.191738,38.692,-441.505105,-441.494207,-441.493263,-441.541654,9
101579,CCC(C)OC(=O)CC,1.7611,83.21,-0.2643,0.0214,0.2857,0.202522,39.791,-425.486323,-425.474948,-425.474004,-425.52438,9
101580,CCC(C)OC(=O)CN,1.9008,79.43,-0.2441,0.0177,0.2619,0.191969,39.258,-441.528292,-441.517014,-441.51607,-441.565989,9
101581,CCC(C)OC(=O)CO,3.17,76.14,-0.2676,0.007,0.2746,0.179425,38.114,-461.408,-461.397137,-461.396193,-461.444896,9
101582,CCC(C)OC(=O)NC,2.2935,80.69,-0.2482,0.0682,0.3164,0.191826,39.23,-441.545387,-441.534028,-441.533083,-441.583131,9
101583,CCC(O)CC(=N)OC,2.5839,81.22,-0.2568,0.0214,0.2782,0.192366,38.679,-441.495574,-441.484809,-441.483865,-441.532071,9
101584,CCC(O)CC(=O)CC,3.4278,83.32,-0.2373,-0.0066,0.2307,0.202184,40.392,-425.457697,-425.446234,-425.44529,-425.495517,9
101585,CCC(O)CC(=O)CO,4.2392,76.42,-0.2616,-0.0237,0.2379,0.179086,38.563,-461.381441,-461.370538,-461.369594,-461.418511,9
101586,CCC(O)CC(=O)NC,3.5505,80.63,-0.2339,0.0385,0.2724,0.192463,39.094,-441.527374,-441.51628,-441.515336,-441.564441,9
101587,CCC(O)CC(=O)OC,2.5501,76.36,-0.2652,0.0159,0.2811,0.179557,38.221,-461.401517,-461.390408,-461.389464,-461.439397,9
101588,CCN(C)CC(=O)CO,3.62,80.17,-0.2303,-0.0264,0.2039,0.191113,38.721,-441.483499,-441.472564,-441.47162,-441.52049,9
101589,CCN(C)CC(=O)OC,1.8219,80.95,-0.2138,0.0172,0.2311,0.191337,38.46,-441.502732,-441.491587,-441.490643,-441.540166,9
101590,CNC(=O)CC(C)CO,3.1221,80.44,-0.2462,0.0331,0.2793,0.192133,39.512,-441.52027,-441.508896,-441.507952,-441.558274,9
101591,CNC(=O)CC(C)OC,4.0837,80.67,-0.2331,0.0424,0.2754,0.191973,38.929,-441.516846,-441.505588,-441.504643,-441.554361,9
101592,CNC(=O)CC(O)CO,3.0842,73.31,-0.2416,0.03,0.2716,0.169497,37.344,-477.449367,-477.438767,-477.437823,-477.485934,9
101593,CNC(=O)NC(C)CO,3.9118,77.63,-0.2327,0.0631,0.2958,0.180998,39.153,-457.581778,-457.570509,-457.569565,-457.619037,9
101594,CNC(=O)OC(C)CO,2.45,73.44,-0.2555,0.0607,0.3163,0.168798,37.608,-477.466829,-477.455874,-477.454929,-477.504212,9
101595,COC(=N)CC(C)CO,2.1545,80.18,-0.2593,0.0321,0.2914,0.192091,38.992,-441.491467,-441.48034,-441.479396,-441.528734,9
101596,COC(=N)CC(O)CO,2.1311,73.19,-0.2587,0.0281,0.2868,0.169389,37.031,-477.420225,-477.409851,-477.408907,-477.456198,9
101597,COC(=N)OC(C)CO,0.8591,73.57,-0.2535,0.0492,0.3027,0.168988,36.921,-477.424477,-477.414069,-477.413125,-477.460498,9
101598,COC(=O)CC(C)CO,2.7216,76.2,-0.2664,0.017,0.2834,0.17944,38.278,-461.39681,-461.38566,-461.384716,-461.434491,9
101599,COC(=O)CC(O)CO,2.0699,69.1,-0.2686,0.0035,0.2722,0.156716,36.483,-497.323815,-497.313312,-497.312368,-497.360486,9
101600,COC(=O)NC(C)CO,2.7969,73.52,-0.2441,0.0621,0.3062,0.168855,37.575,-477.463091,-477.452125,-477.451181,-477.50043,9
101601,COC(C)CC(=N)OC,2.5889,80.62,-0.2437,0.0265,0.2702,0.191297,38.771,-441.48132,-441.470261,-441.469317,-441.519023,9
101602,COC(C)CC(=O)CO,3.4706,76.15,-0.2605,-0.0212,0.2393,0.178693,38.211,-461.372487,-461.361496,-461.360552,-461.409935,9
101603,COC(C)CC(=O)OC,1.4568,76.48,-0.2516,0.0125,0.2641,0.179104,37.879,-461.390515,-461.379472,-461.378527,-461.427817,9
101604,OCC(O)CC(=O)CO,3.2735,69.09,-0.2623,-0.0249,0.2374,0.155896,37.128,-497.301664,-497.29111,-497.290165,-497.338542,9
101605,CC(C)(C)CC(O)CO,2.3416,85.22,-0.2542,0.0562,0.3104,0.226049,42.973,-426.6326,-426.621197,-426.620253,-426.669045,9
101606,CC(C)(O)CC(O)CO,1.1561,78.28,-0.2567,0.0527,0.3094,0.20295,41.349,-462.566593,-462.555645,-462.5547,-462.602211,9
101607,CC(CO)CC(C)(C)C,1.299,92.29,-0.2618,0.0739,0.3357,0.248889,44.88,-390.700547,-390.688525,-390.687581,-390.737533,9
101608,CC(CO)CC(C)(C)O,1.9665,85.57,-0.2491,0.0618,0.3108,0.225136,43.954,-426.632723,-426.620862,-426.619918,-426.6695,9
101609,CC(CO)OC(C)(C)C,2.6069,85.49,-0.245,0.0654,0.3105,0.224943,43.224,-426.632411,-426.620804,-426.61986,-426.669088,9
101610,CCC(C)CC(C)(C)C,0.064,99.41,-0.291,0.0734,0.3644,0.272332,46.146,-354.777871,-354.76565,-354.764706,-354.814963,9
101611,CCC(C)CC(C)(C)O,1.2878,92.58,-0.2552,0.0639,0.3191,0.248729,45.022,-390.709916,-390.697938,-390.696994,-390.746799,9
101612,CCC(C)OC(C)(C)C,0.9857,92.73,-0.241,0.0752,0.3162,0.24771,45.125,-390.707846,-390.695809,-390.694865,-390.744568,9
101613,CCC(O)CC(C)(C)C,1.3013,92.68,-0.258,0.0648,0.3228,0.248896,44.859,-390.708767,-390.696838,-390.695893,-390.745673,9
101614,CCC(O)CC(C)(C)O,2.3332,85.65,-0.2485,0.06,0.3085,0.225757,43.154,-426.644004,-426.632534,-426.63159,-426.680195,9
101615,COC(C)CC(C)(C)C,1.0389,92.83,-0.2469,0.0728,0.3197,0.248079,44.657,-390.698109,-390.685957,-390.685013,-390.736136,9
101616,COC(C)CC(C)(C)O,2.9602,85.85,-0.2436,0.0674,0.311,0.225189,43.033,-426.633247,-426.62163,-426.620686,-426.669832,9
101617,CC(CC(O)CO)C#C,2.5379,80.75,-0.2576,0.0458,0.3034,0.17946,39.476,-424.190803,-424.180022,-424.179078,-424.226984,9
101618,CC(CC(O)CO)C#N,3.8403,75.38,-0.2677,0.0359,0.3035,0.168758,37.99,-440.297362,-440.286657,-440.285712,-440.333726,9
101619,CC(CO)CC(C)C#C,1.2363,88.46,-0.257,0.0564,0.3135,0.202305,41.464,-388.259749,-388.248285,-388.247341,-388.296777,9
101620,CC(CO)CC(C)C#N,3.805,83.15,-0.2757,0.0376,0.3133,0.192147,39.339,-404.369,-404.357903,-404.356959,-404.405849,9
101621,CC(CO)CC(N)C#N,4.7608,79.65,-0.2621,0.0224,0.2845,0.181221,38.905,-420.409198,-420.398238,-420.397294,-420.44586,9
101622,CC(CO)CC(O)C#C,2.5644,81.53,-0.2648,0.032,0.2968,0.178744,40.167,-424.18319,-424.171987,-424.171043,-424.220038,9
101623,CC(CO)CC(O)C#N,3.7336,76.33,-0.2765,0.0114,0.2878,0.168413,38.115,-440.289881,-440.279045,-440.278101,-440.326534,9
101624,CC(CO)NC(C)C#N,5.0519,80.12,-0.2337,0.0308,0.2645,0.180695,38.711,-420.405802,-420.394969,-420.394024,-420.442544,9
101625,CC(CO)OC(C)C#C,2.1907,81.29,-0.2573,0.0334,0.2907,0.17852,39.507,-424.183082,-424.172147,-424.171202,-424.219958,9
101626,CC(CO)OC(C)C#N,3.7918,76.25,-0.2709,0.0143,0.2852,0.168093,37.576,-440.289985,-440.279348,-440.278404,-440.326975,9
101627,CCC(C)CC(C)C#C,0.5232,94.95,-0.2587,0.0554,0.3141,0.225647,42.73,-352.33927,-352.327551,-352.326607,-352.376877,9
101628,CCC(C)CC(C)C#N,3.8246,89.83,-0.309,0.0368,0.3458,0.215427,40.645,-368.44862,-368.437239,-368.436295,-368.486126,9
101629,CCC(C)CC(N)C#N,3.0406,87.25,-0.268,0.0286,0.2966,0.204795,40.102,-384.490441,-384.479222,-384.478277,-384.528068,9
101630,CCC(C)CC(O)C#C,1.2127,88.79,-0.2631,0.033,0.2961,0.202104,41.466,-388.261205,-388.249735,-388.248791,-388.298693,9
101631,CCC(C)CC(O)C#N,3.5983,83.53,-0.2999,0.0124,0.3123,0.191896,39.373,-404.367893,-404.356828,-404.355884,-404.405046,9
101632,CCC(C)NC(C)C#N,4.244,86.69,-0.2402,0.0318,0.272,0.203936,40.128,-384.487031,-384.475869,-384.474925,-384.523969,9
101633,CCC(C)OC(C)C#C,0.8479,88.13,-0.2572,0.0399,0.2972,0.201408,41.303,-388.262392,-388.250947,-388.250002,-388.299635,9
101634,CCC(C)OC(C)C#N,3.329,83.54,-0.2781,0.0221,0.3002,0.190998,39.354,-404.368493,-404.357325,-404.356381,-404.40588,9
101635,CCC(O)CC(C)C#C,1.788,88.11,-0.2564,0.0546,0.3109,0.202237,41.429,-388.267917,-388.256575,-388.255631,-388.304626,9
101636,CCC(O)CC(C)C#N,4.8676,83.01,-0.2784,0.0379,0.3162,0.191997,39.346,-404.377183,-404.366176,-404.365232,-404.413807,9
101637,CCC(O)CC(N)C#N,4.9518,79.95,-0.2507,0.0307,0.2814,0.181362,38.684,-420.416834,-420.406098,-420.405154,-420.453056,9
101638,CCC(O)CC(O)C#C,3.0055,81.67,-0.2498,0.0451,0.2949,0.179378,39.305,-424.191507,-424.180836,-424.179892,-424.227376,9
101639,CCC(O)CC(O)C#N,5.6196,76.54,-0.2797,0.0253,0.305,0.168995,37.273,-440.29895,-440.288623,-440.287679,-440.33469,9
101640,CCN(C)CC(N)C#N,4.8807,84.44,-0.2339,0.0261,0.26,0.193376,38.926,-400.520687,-400.509783,-400.508839,-400.557191,9
101641,CCN(C)CC(O)C#N,5.7417,80.98,-0.2475,0.0202,0.2677,0.18088,37.634,-420.401499,-420.390898,-420.389954,-420.438056,9
101642,COC(C)CC(C)C#C,1.7637,89.14,-0.2484,0.0591,0.3075,0.201747,41.14,-388.256541,-388.245056,-388.244112,-388.293923,9
101643,COC(C)CC(C)C#N,5.1558,83.79,-0.2663,0.0412,0.3075,0.191582,39.018,-404.366194,-404.355067,-404.354123,-404.403471,9
101644,COC(C)CC(N)C#N,5.8924,80.21,-0.2585,0.026,0.2844,0.180639,38.609,-420.406423,-420.395435,-420.394491,-420.443472,9
101645,COC(C)CC(O)C#C,1.5344,82.12,-0.2498,0.0347,0.2845,0.178187,39.878,-424.180459,-424.16924,-424.168296,-424.217423,9
101646,COC(C)CC(O)C#N,4.3904,76.93,-0.2652,0.0143,0.2794,0.167904,37.803,-440.287348,-440.276507,-440.275563,-440.324097,9
101647,NC(CC(O)CO)C#N,2.3012,73.31,-0.2606,0.011,0.2716,0.159191,36.167,-456.346056,-456.336084,-456.33514,-456.381359,9
101648,OCC(O)CC(O)C#C,1.1763,72.83,-0.2579,0.0314,0.2893,0.156634,37.769,-460.110201,-460.099924,-460.09898,-460.14572,9
101649,OCC(O)CC(O)C#N,3.706,69.23,-0.2815,0.0166,0.2981,0.146115,35.502,-476.2198,-476.209983,-476.209039,-476.254953,9
101650,CC(CC(O)CO)C=O,2.8109,75.81,-0.2523,-0.0243,0.228,0.179234,38.364,-461.367582,-461.356735,-461.35579,-461.404599,9
101651,CC(CO)CC(C)C=O,2.8196,83.3,-0.2455,-0.0185,0.227,0.202209,40.307,-425.437681,-425.426179,-425.425234,-425.475399,9
101652,CC(CO)CC(O)C=O,2.9724,76.76,-0.2683,-0.0368,0.2316,0.179008,38.441,-461.367922,-461.357015,-461.356071,-461.404861,9
101653,CC(CO)CN(C)C=O,4.5296,80.63,-0.2404,0.0319,0.2723,0.191991,38.825,-441.506752,-441.495613,-441.494669,-441.543937,9
101654,CC(CO)OC(C)C=O,2.2747,76.02,-0.2565,-0.0326,0.2239,0.178028,38.606,-461.363529,-461.352453,-461.351509,-461.401074,9
101655,CCC(C)CC(C)C=O,2.5834,89.9,-0.2459,-0.019,0.2268,0.225628,41.561,-389.516947,-389.50525,-389.504306,-389.554807,9
101656,CCC(C)CC(O)C=O,2.1789,84.02,-0.2719,-0.0356,0.2363,0.202582,39.647,-425.445948,-425.434868,-425.433924,-425.483138,9
101657,CCC(C)CN(C)C=O,3.9381,87.71,-0.2372,0.0296,0.2668,0.215524,40.13,-405.583191,-405.571824,-405.57088,-405.620531,9
101658,CCC(C)OC(C)C=O,2.0374,83.42,-0.2417,-0.029,0.2127,0.201082,40.322,-425.441568,-425.430098,-425.429154,-425.479187,9
101659,CCC(O)CC(C)C=O,3.3123,83.25,-0.2456,-0.0173,0.2283,0.202029,40.281,-425.445124,-425.433721,-425.432777,-425.482655,9
101660,CCC(O)CC(O)C=O,2.7042,77.39,-0.2564,-0.0468,0.2095,0.179693,37.719,-461.378047,-461.367653,-461.366709,-461.413901,9
101661,CCC(O)CN(C)C=O,4.7393,81.26,-0.2348,0.0312,0.266,0.19209,38.816,-441.511631,-441.500629,-441.499685,-441.548494,9
101662,CN(CC(O)CO)C=O,5.9976,73.86,-0.2347,0.0381,0.2728,0.168775,37.281,-477.434402,-477.423676,-477.422731,-477.471261,9
101663,COC(C)CC(C)C=O,3.8417,83.89,-0.2422,-0.0155,0.2267,0.201521,40.016,-425.43391,-425.422313,-425.421369,-425.472572,9
101664,COC(C)CC(O)C=O,2.1174,77.41,-0.2555,-0.0332,0.2223,0.178617,38.083,-461.365527,-461.354667,-461.353723,-461.402391,9
101665,COC(C)CN(C)C=O,4.5437,80.75,-0.2351,0.0374,0.2725,0.191406,38.568,-441.502621,-441.491425,-441.490481,-441.540026,9
101666,OCC(O)CC(O)C=O,2.8486,69.76,-0.2566,-0.052,0.2045,0.156735,36.034,-497.301444,-497.291497,-497.290553,-497.33686,9
101667,CC(CO)CC(C)CO,2.5786,85.79,-0.263,0.075,0.338,0.226072,42.784,-426.624068,-426.612094,-426.61115,-426.661717,9
101668,CC(CO)CC(O)CO,3.2245,78.67,-0.2563,0.0599,0.3161,0.203193,40.856,-462.554048,-462.54268,-462.541736,-462.591311,9
101669,CC(CO)OC(C)CO,2.2616,78.62,-0.2577,0.0589,0.3167,0.202933,40.57,-462.553455,-462.542206,-462.541262,-462.59076,9
101670,CCC(C)CC(C)CC,0.0672,100.12,-0.2931,0.0805,0.3736,0.273031,45.279,-354.779245,-354.766812,-354.765868,-354.817735,9
101671,CCC(C)CC(C)CO,1.3718,93.01,-0.2617,0.079,0.3407,0.249633,44.011,-390.701269,-390.689087,-390.688143,-390.739308,9
101672,CCC(C)CC(C)OC,0.9903,93.53,-0.2479,0.0795,0.3275,0.248894,43.732,-390.698426,-390.686162,-390.685218,-390.737198,9
101673,CCC(C)CC(O)CC,1.3006,93.2,-0.2615,0.0715,0.333,0.249306,44.114,-390.708611,-390.69641,-390.695466,-390.74697,9
101674,CCC(C)CC(O)CO,2.3087,85.74,-0.2554,0.0617,0.3171,0.226602,42.154,-426.632039,-426.620414,-426.61947,-426.669931,9
101675,CCC(C)OC(C)CC,0.9299,93.34,-0.2413,0.0831,0.3244,0.24873,43.97,-390.707033,-390.694957,-390.694013,-390.744538,9
101676,CCC(C)OC(C)CO,2.304,85.96,-0.2471,0.0718,0.3189,0.22577,42.158,-426.631562,-426.619915,-426.618971,-426.668948,9
101677,CCC(O)CC(C)CO,1.6792,86.1,-0.2609,0.0697,0.3306,0.225829,42.887,-426.630365,-426.618368,-426.617423,-426.668471,9
101678,CCC(O)CC(C)OC,1.4431,86.51,-0.247,0.0721,0.3191,0.225442,42.487,-426.627498,-426.615577,-426.614633,-426.665283,9
101679,CCC(O)CC(O)CC,2.5351,86.57,-0.249,0.0615,0.3105,0.226743,41.974,-426.641472,-426.630016,-426.629072,-426.678256,9
101680,CCC(O)CC(O)CO,1.2308,79.13,-0.2579,0.0534,0.3113,0.203931,40.174,-462.563829,-462.552897,-462.551953,-462.600043,9
101681,COC(C)CC(C)CO,1.347,86.36,-0.2484,0.0779,0.3263,0.225575,42.433,-426.62041,-426.608422,-426.607478,-426.65844,9
101682,COC(C)CC(C)OC,1.4692,86.87,-0.2439,0.0772,0.3211,0.224938,42.136,-426.61517,-426.603091,-426.602147,-426.65407,9
101683,COC(C)CC(O)CO,3.0562,79.13,-0.2539,0.0619,0.3158,0.202647,40.567,-462.550729,-462.539357,-462.538413,-462.588014,9
101684,OCC(O)CC(O)CO,1.884,71.64,-0.2577,0.0471,0.3048,0.180907,38.539,-498.487203,-498.476715,-498.475771,-498.522964,9
101685,CC(CO)CC1(C)CC1,1.2445,89.04,-0.2587,0.0794,0.3381,0.226965,41.135,-389.48197,-389.470958,-389.470014,-389.517997,9
101686,CC(CO)CC1(C)CO1,2.6136,82.09,-0.2595,0.0758,0.3353,0.202867,39.504,-425.408957,-425.398147,-425.397202,-425.445016,9
101687,CC(CO)CC1(O)CC1,2.3162,81.83,-0.2386,0.0643,0.3029,0.202887,40.276,-425.405856,-425.394922,-425.393978,-425.44219,9
101688,CC(CO)OC1(C)CC1,2.3789,82.31,-0.2454,0.0758,0.3212,0.203009,39.348,-425.407689,-425.397159,-425.396214,-425.443586,9
101689,CC1(CC(O)CO)CC1,2.4146,81.85,-0.253,0.0562,0.3092,0.204051,39.28,-425.411563,-425.401103,-425.400159,-425.447147,9
101690,CC1(CC(O)CO)CN1,3.4697,78.7,-0.2424,0.0563,0.2987,0.193065,38.163,-441.4549,-441.444713,-441.443768,-441.490341,9
101691,CC1(CC(O)CO)CO1,3.6301,75.07,-0.2578,0.0543,0.3121,0.180097,37.532,-461.338083,-461.327932,-461.326988,-461.373573,9
101692,CCC(C)CC1(C)CC1,0.1469,96.28,-0.2599,0.0806,0.3405,0.250366,42.372,-353.559916,-353.54866,-353.547716,-353.596302,9
101693,CCC(C)CC1(C)CO1,1.6791,89.09,-0.2587,0.0817,0.3404,0.226337,40.783,-389.487008,-389.475946,-389.475002,-389.523666,9
101694,CCC(C)CC1(O)CC1,1.2213,89.33,-0.2347,0.0681,0.3028,0.226068,41.617,-389.483228,-389.471966,-389.471022,-389.519989,9
101695,CCC(C)OC1(C)CC1,0.9804,89.58,-0.2411,0.0853,0.3264,0.226065,41.095,-389.483919,-389.473014,-389.472069,-389.519828,9
101696,CCC(O)CC1(C)CC1,1.3425,89.54,-0.2485,0.0673,0.3159,0.226954,41.077,-389.488335,-389.477408,-389.476464,-389.524423,9
101697,CCC(O)CC1(C)CO1,2.7822,82.45,-0.2585,0.0643,0.3228,0.202848,39.494,-425.415128,-425.404395,-425.40345,-425.451211,9
101698,CCC(O)CC1(O)CC1,2.304,82.19,-0.2458,0.0581,0.3039,0.203742,39.384,-425.415837,-425.405394,-425.40445,-425.451397,9
101699,COC(C)CC1(C)CC1,1.1458,89.55,-0.2458,0.0808,0.3266,0.226241,40.822,-389.477941,-389.466825,-389.46588,-389.514887,9
101700,COC(C)CC1(C)CO1,2.6489,82.2,-0.252,0.0769,0.3288,0.202237,39.228,-425.404949,-425.394053,-425.393109,-425.441632,9
101701,COC(C)CC1(O)CC1,1.3856,82.52,-0.2437,0.0759,0.3196,0.202637,39.647,-425.404017,-425.393251,-425.392307,-425.440196,9
101702,OCC(O)CC1(O)CC1,2.3284,74.8,-0.255,0.0481,0.3031,0.180846,37.622,-461.33863,-461.328683,-461.327739,-461.373724,9
101703,CC(CO)CC1CC1C,1.3356,89.94,-0.2612,0.078,0.3393,0.227207,40.832,-389.480639,-389.46946,-389.468516,-389.517591,9
101704,CC(CO)CC1CC1O,1.0073,82.61,-0.2528,0.0787,0.3315,0.203676,39.523,-425.403678,-425.39286,-425.391916,-425.440151,9
101705,CC(CO)CC1CN1C,2.4529,86.41,-0.2205,0.0752,0.2957,0.215428,39.814,-405.51157,-405.50069,-405.499746,-405.547739,9
101706,CC(CO)CC1OC1C,1.7821,82.15,-0.2567,0.0721,0.3288,0.202996,39.282,-425.408702,-425.39777,-425.396826,-425.445394,9
101707,CC(CO)CN1CC1C,1.6062,86.82,-0.2245,0.0755,0.2999,0.215582,39.78,-405.516239,-405.505343,-405.504399,-405.55267,9
101708,CC(CO)OC1CC1C,2.0618,82.56,-0.2384,0.0747,0.3131,0.203579,38.888,-425.404849,-425.39434,-425.393396,-425.440678,9
101709,CC(CO)OC1CC1O,2.3689,75.42,-0.2344,0.0621,0.2965,0.179968,37.539,-461.326157,-461.315994,-461.31505,-461.362142,9
101710,CC1CC1CC(O)CO,2.9352,82.49,-0.2533,0.074,0.3273,0.204441,39.069,-425.411385,-425.400821,-425.399877,-425.447292,9
101711,CC1CN1CC(O)CO,3.2851,79.59,-0.2279,0.0583,0.2862,0.19236,38.004,-441.443417,-441.433062,-441.432118,-441.479271,9
101712,CC1NC1CC(O)CO,4.5508,78.89,-0.2458,0.0591,0.305,0.194303,36.924,-441.459577,-441.44976,-441.448816,-441.494697,9
101713,CC1OC1CC(O)CO,3.7308,75.15,-0.2543,0.0737,0.328,0.181243,36.579,-461.341967,-461.332112,-461.331168,-461.3772,9
101714,CCC(C)CC1CC1C,0.1652,96.98,-0.2597,0.0879,0.3476,0.250575,42.11,-353.558598,-353.547194,-353.54625,-353.5957,9
101715,CCC(C)CC1CC1O,1.2851,89.76,-0.2507,0.0812,0.3319,0.22698,40.831,-389.481063,-389.469987,-389.469043,-389.517835,9
101716,CCC(C)CC1CN1C,1.2368,93.52,-0.2192,0.0776,0.2968,0.238982,41.021,-369.589801,-369.578664,-369.577719,-369.626706,9
101717,CCC(C)CC1OC1C,1.7293,90.25,-0.2573,0.0879,0.3452,0.226495,40.512,-389.487428,-389.476249,-389.475304,-389.524573,9
101718,CCC(C)OC1CC1C,0.9035,90.26,-0.2324,0.0867,0.3191,0.226204,40.739,-389.482859,-389.471736,-389.470792,-389.519775,9
101719,CCC(C)OC1CC1O,1.6887,82.71,-0.2258,0.0724,0.2981,0.202971,39.256,-425.403777,-425.393197,-425.392253,-425.439665,9
101720,CCC(O)CC1CC1C,1.3788,89.93,-0.2514,0.0706,0.322,0.226745,41.038,-389.486207,-389.474935,-389.47399,-389.523555,9
101721,CCC(O)CC1CC1O,1.9293,82.8,-0.2491,0.0741,0.3233,0.20353,39.573,-425.410915,-425.400148,-425.399204,-425.447447,9
101722,CCC(O)CC1CN1C,2.509,86.68,-0.2199,0.0669,0.2868,0.215273,39.855,-405.518133,-405.507252,-405.506307,-405.554596,9
101723,CCC(O)CC1OC1C,2.6136,82.71,-0.253,0.0774,0.3304,0.20415,38.283,-425.418386,-425.408043,-425.407099,-425.454203,9
101724,CCC(O)CN1CC1C,1.6137,87.02,-0.2246,0.0772,0.3018,0.215212,39.966,-405.521456,-405.510511,-405.509566,-405.558002,9
101725,CN1CC1CC(O)CO,2.5646,79.32,-0.2265,0.0577,0.2843,0.192506,37.92,-441.44115,-441.430834,-441.42989,-441.477055,9
101726,COC(C)CC1CC1C,0.9366,90.45,-0.2471,0.0862,0.3333,0.226605,40.525,-389.477344,-389.46615,-389.465206,-389.514443,9
101727,COC(C)CC1CC1O,1.8012,83.13,-0.2458,0.0827,0.3285,0.203107,39.188,-425.400223,-425.389402,-425.388458,-425.436887,9
101728,COC(C)CC1CN1C,1.8525,86.91,-0.2145,0.0808,0.2953,0.214876,39.474,-405.508458,-405.49752,-405.496576,-405.545006,9
101729,COC(C)CC1OC1C,1.1106,83.53,-0.2498,0.0855,0.3352,0.202457,38.983,-425.405713,-425.394714,-425.393769,-425.442854,9
101730,COC(C)CN1CC1C,1.242,87.12,-0.2231,0.0891,0.3123,0.214749,39.594,-405.509929,-405.498902,-405.497958,-405.546832,9
101731,OCC(O)CC1CC1O,3.8038,75.28,-0.2522,0.072,0.3242,0.180855,37.784,-461.333782,-461.32355,-461.322605,-461.369369,9
101732,CC(CO)CC1CCC1,1.2778,89.65,-0.2624,0.077,0.3395,0.228276,39.129,-389.482029,-389.47139,-389.470445,-389.518494,9
101733,CC(CO)CC1CCO1,2.0882,82.54,-0.2456,0.0742,0.3198,0.204569,37.389,-425.406259,-425.395849,-425.394904,-425.442755,9
101734,CC(CO)CC1COC1,2.4765,81.87,-0.2418,0.0722,0.3139,0.204507,37.289,-425.40002,-425.389486,-425.388542,-425.437074,9
101735,CC(CO)OC1CCC1,2.272,82.88,-0.2486,0.0757,0.3243,0.204676,37.259,-425.409892,-425.399761,-425.398817,-425.446086,9
101736,CC(CO)OC1COC1,1.7927,75.31,-0.2517,0.0614,0.3131,0.180734,35.511,-461.325185,-461.315175,-461.314231,-461.36167,9
101737,CCC(C)CC1CCC1,0.1085,96.96,-0.2778,0.0821,0.3599,0.251557,40.457,-353.55905,-353.54814,-353.547196,-353.59599,9
101738,CCC(C)CC1CCO1,1.5156,89.87,-0.2403,0.0799,0.3202,0.228039,38.619,-389.483731,-389.47307,-389.472125,-389.520634,9
101739,CCC(C)CC1COC1,2.0544,89.0,-0.2407,0.0691,0.3098,0.22807,38.511,-389.477403,-389.466782,-389.465838,-389.513936,9
101740,CCC(C)OC1CCC1,0.9057,90.42,-0.2412,0.0813,0.3225,0.227451,39.043,-389.48719,-389.476605,-389.475661,-389.52378,9
101741,CCC(C)OC1COC1,2.3297,82.65,-0.2448,0.0678,0.3127,0.203588,37.269,-425.403437,-425.393027,-425.392082,-425.439952,9
101742,CCC(O)CC1CCC1,1.3038,89.93,-0.2566,0.0691,0.3257,0.228129,39.187,-389.488328,-389.477775,-389.476831,-389.524409,9
101743,CCC(O)CC1CCO1,2.686,82.84,-0.2389,0.0695,0.3084,0.204223,37.524,-425.412256,-425.401796,-425.400852,-425.448853,9
101744,CCC(O)CC1COC1,2.5731,82.15,-0.239,0.0602,0.2992,0.204428,37.329,-425.40704,-425.396675,-425.395731,-425.443275,9
101745,COC(C)CC1CCC1,1.0089,90.1,-0.248,0.0824,0.3304,0.227656,38.833,-389.478544,-389.467875,-389.466931,-389.515214,9
101746,COC(C)CC1CCO1,0.9556,83.19,-0.2438,0.0796,0.3234,0.203982,37.064,-425.40047,-425.389964,-425.38902,-425.437506,9
101747,COC(C)CC1COC1,2.3327,82.35,-0.2397,0.0754,0.3151,0.203934,36.97,-425.396699,-425.386167,-425.385223,-425.433793,9
101748,OCC(O)CC1CCC1,2.3315,82.43,-0.2534,0.0585,0.3119,0.20549,37.21,-425.41173,-425.401774,-425.40083,-425.447167,9
101749,OCC(O)CC1CCO1,3.801,75.46,-0.2462,0.0594,0.3056,0.181568,35.538,-461.335187,-461.325344,-461.3244,-461.371034,9
101750,OCC(O)CC1COC1,1.1646,74.77,-0.2467,0.0491,0.2957,0.181675,35.416,-461.329754,-461.319946,-461.319002,-461.365411,9
101751,CC#CCCC(C)CO,1.4405,92.09,-0.2398,0.0636,0.3034,0.202486,41.01,-388.271331,-388.259323,-388.258378,-388.310981,9
101752,CC#CCCC(O)CO,2.3575,84.68,-0.2437,0.0562,0.2999,0.179654,39.067,-424.201216,-424.189883,-424.188938,-424.240251,9
101753,CC#CCOC(C)CO,2.2859,85.33,-0.2464,0.0355,0.2819,0.178797,38.976,-424.189965,-424.178461,-424.177516,-424.229763,9
101754,CCC(C)CCC#CC,0.1924,99.51,-0.2385,0.0654,0.3039,0.226073,42.203,-352.349067,-352.336896,-352.335952,-352.388771,9
101755,CCC(C)OCC#CC,0.763,92.64,-0.2398,0.0433,0.2831,0.201636,40.778,-388.267209,-388.255258,-388.254314,-388.306699,9
101756,CCC(O)CCC#CC,1.5022,92.31,-0.2375,0.0652,0.3026,0.202396,41.008,-388.278227,-388.266324,-388.26538,-388.317817,9
101757,COC(C)CCC#CC,1.1389,92.78,-0.2348,0.0671,0.302,0.201941,40.66,-388.26802,-388.256032,-388.255088,-388.307952,9
101758,CC(=N)OCC(O)CO,3.6358,73.68,-0.2604,0.0231,0.2835,0.168667,37.501,-477.425732,-477.415048,-477.414104,-477.462603,9
101759,CC(=O)CCC(O)CO,2.2601,75.99,-0.248,-0.0132,0.2347,0.179053,38.569,-461.38203,-461.371033,-461.370089,-461.419733,9
101760,CC(=O)NCC(O)CO,3.4193,73.78,-0.2459,0.0319,0.2778,0.168848,37.665,-477.450652,-477.439811,-477.438867,-477.488927,9
101761,CC(=O)OCC(O)CO,3.813,69.21,-0.2557,-0.0069,0.2489,0.156795,35.911,-497.332294,-497.322048,-497.321103,-497.368801,9
101762,CC(C[NH3+])CCC([O-])=O,6.9899,79.12,-0.2356,0.0378,0.2734,0.194531,37.136,-441.526871,-441.516764,-441.51582,-441.562385,9
101763,CC(CN)[NH2+]CC([O-])=O,6.7905,75.79,-0.2366,0.0294,0.2659,0.182862,36.885,-457.570605,-457.56044,-457.559496,-457.60649,9
101764,CC(C[NH3+])OCC([O-])=O,6.1998,72.58,-0.2377,0.0336,0.2713,0.169763,36.162,-477.451198,-477.441226,-477.440282,-477.486518,9
101765,CC(CO)CCC(C)=O,1.2593,83.14,-0.2424,-0.0077,0.2347,0.201873,40.517,-425.451985,-425.440301,-425.439357,-425.490566,9
101766,CC(CO)CCC(N)=O,2.3007,79.57,-0.2444,0.0344,0.2788,0.19174,40.16,-441.522955,-441.511415,-441.510471,-441.56135,9
101767,CC(CO)CNC(C)=O,2.9281,80.33,-0.2413,0.0373,0.2786,0.191528,39.808,-441.521183,-441.509602,-441.508658,-441.560007,9
101768,CC(CO)CNC(N)=O,2.7445,76.73,-0.2442,0.0566,0.3008,0.1814,39.238,-457.582285,-457.571226,-457.570281,-457.619922,9
101769,CC(CO)COC(C)=N,0.4208,80.89,-0.2583,0.0352,0.2935,0.191507,39.276,-441.496392,-441.485118,-441.484174,-441.53392,9
101770,CC(CO)COC(C)=O,1.2428,76.46,-0.2668,0.0182,0.285,0.179003,38.46,-461.40114,-461.389833,-461.388889,-461.439395,9
101771,CC(CO)COC(N)=O,1.3357,72.56,-0.2656,0.058,0.3236,0.168842,38.035,-477.465101,-477.45419,-477.453246,-477.502532,9
101772,CC(CO)[NH2+]CC([O-])=O,5.7422,71.93,-0.2411,0.0251,0.2662,0.169753,36.474,-477.446755,-477.436496,-477.435552,-477.483128,9
101773,CC(CO)OCC(C)=O,4.4722,76.24,-0.2412,-0.0271,0.2141,0.178848,37.937,-461.370522,-461.359794,-461.35885,-461.407525,9
101774,CC(CO)OCC(N)=O,4.1511,73.05,-0.2337,0.0054,0.2391,0.169679,36.937,-477.443542,-477.433324,-477.432379,-477.479457,9
101775,CCC(C)CCC(C)=O,2.5068,90.4,-0.2412,-0.0067,0.2344,0.225281,41.78,-389.529679,-389.517745,-389.516801,-389.568761,9
101776,CCC(C)CCC(N)=O,3.3292,86.88,-0.2431,0.0357,0.2788,0.215249,41.376,-405.600586,-405.588839,-405.587895,-405.639116,9
101777,CCC(C)CNC(C)=O,3.4425,87.67,-0.2402,0.0381,0.2783,0.215055,41.015,-405.599833,-405.58807,-405.587126,-405.63892,9
101778,CCC(C)CNC(N)=O,3.4092,83.26,-0.244,0.0568,0.3008,0.204826,40.596,-421.661147,-421.649862,-421.648918,-421.698631,9
101779,CCC(C)COC(C)=O,2.0041,83.68,-0.2652,0.0196,0.2848,0.202581,39.679,-425.480149,-425.46867,-425.467726,-425.518482,9
101780,CCC(C)COC(N)=O,2.4568,79.77,-0.2642,0.0589,0.323,0.192426,39.231,-441.54405,-441.53297,-441.532026,-441.581647,9
101781,CCC(C)[NH2+]CC([O-])=O,5.3511,78.97,-0.2444,0.0222,0.2667,0.19304,37.893,-441.524127,-441.513628,-441.512684,-441.560653,9
101782,CCC(C)OCC(C)=O,3.3494,84.07,-0.243,-0.0095,0.2335,0.20093,40.291,-425.447189,-425.435573,-425.434629,-425.485662,9
101783,CCC(C)OCC(N)=O,3.3806,79.3,-0.2334,0.034,0.2675,0.191871,39.53,-441.522644,-441.511687,-441.510743,-441.559336,9
101784,CCC([NH3+])CCC([O-])=O,7.0544,79.65,-0.236,0.0377,0.2738,0.194044,37.37,-441.532604,-441.522353,-441.521409,-441.568497,9
101785,CCC(O)CCC(C)=O,1.2548,83.47,-0.2417,-0.0064,0.2353,0.201817,40.49,-425.459088,-425.447532,-425.446587,-425.497345,9
101786,CCC(O)CCC(N)=O,2.2808,79.93,-0.2441,0.036,0.2801,0.191873,40.023,-441.53014,-441.51883,-441.517886,-441.567936,9
101787,CCC(O)CNC(C)=O,3.1716,81.17,-0.2384,0.0392,0.2777,0.191675,39.531,-441.529347,-441.517952,-441.517008,-441.568388,9
101788,CCC(O)CNC(N)=O,2.6359,76.92,-0.2403,0.0607,0.301,0.181627,38.892,-457.59047,-457.579664,-457.578719,-457.627235,9
101789,CCC(O)COC(C)=N,2.2061,80.81,-0.263,0.0316,0.2945,0.191423,39.324,-441.500797,-441.489604,-441.48866,-441.53826,9
101790,CCC(O)COC(C)=O,2.0462,76.36,-0.2695,0.0144,0.2839,0.178962,38.484,-461.405375,-461.394163,-461.393219,-461.443628,9
101791,CCC(O)COC(N)=O,2.3162,72.44,-0.268,0.0543,0.3223,0.168819,38.041,-477.469394,-477.458588,-477.457644,-477.507144,9
101792,CC[NH+](C)CCC([O-])=O,6.1106,79.82,-0.2467,0.03,0.2767,0.193317,37.006,-441.518318,-441.508071,-441.507127,-441.554295,9
101793,C[NH2+]C(C)CCC([O-])=O,6.8118,79.59,-0.2349,0.0377,0.2726,0.193622,37.231,-441.525257,-441.514962,-441.514017,-441.56112,9
101794,COC(C)CCC(C)=O,2.9946,83.71,-0.2393,-0.0043,0.235,0.201193,40.226,-425.448911,-425.437193,-425.436248,-425.487946,9
101795,COC(C)CCC(N)=O,5.1022,79.5,-0.2264,0.0472,0.2736,0.192253,39.11,-441.51991,-441.508871,-441.507927,-441.557269,9
101796,COC(C)CNC(C)=O,3.5618,81.3,-0.2379,0.0409,0.2788,0.191258,39.289,-441.519552,-441.508093,-441.507149,-441.558215,9
101797,COC(C)CNC(N)=O,3.9281,77.37,-0.2389,0.0639,0.3028,0.181047,38.756,-457.5805,-457.569529,-457.568584,-457.617782,9
101798,COC(C)COC(C)=N,1.2425,81.36,-0.2496,0.0368,0.2864,0.190964,38.849,-441.489405,-441.478159,-441.477214,-441.527176,9
101799,COC(C)COC(C)=O,2.4814,76.86,-0.2566,0.0199,0.2765,0.178487,38.008,-461.394216,-461.382938,-461.381994,-461.432899,9
101800,COC(C)COC(N)=O,2.363,73.04,-0.255,0.0583,0.3133,0.168456,37.482,-477.458176,-477.447361,-477.446417,-477.496105,9
101801,NC(=O)CCC(O)CO,3.4422,72.44,-0.2501,0.0296,0.2797,0.169085,38.12,-477.453284,-477.442499,-477.441555,-477.490561,9
101802,NC(=O)NCC(O)CO,2.8656,69.47,-0.2475,0.0507,0.2982,0.158715,37.062,-493.512035,-493.501737,-493.500793,-493.548359,9
101803,NC(=O)OCC(O)CO,4.3738,65.42,-0.2497,0.0368,0.2865,0.146775,35.437,-513.397813,-513.387977,-513.387032,-513.433287,9
101804,[NH3+]C(CO)CCC([O-])=O,6.576,72.37,-0.2387,0.0335,0.2722,0.170842,35.908,-477.45472,-477.444814,-477.44387,-477.490233,9
101805,NCC([NH3+])CCC([O-])=O,7.9186,76.15,-0.2343,0.0383,0.2726,0.18362,36.589,-457.576561,-457.566544,-457.5656,-457.612133,9
101806,[NH3+]CC(O)CCC([O-])=O,22.9605,86.34,-0.1287,-0.0499,0.0787,0.169633,36.502,-477.353919,-477.343626,-477.342682,-477.390913,9
101807,CC(C)CCC(C)CO,1.3438,93.28,-0.2624,0.0787,0.3411,0.249397,44.021,-390.703567,-390.691364,-390.69042,-390.741762,9
101808,CC(C)CCC(O)CO,2.4126,85.97,-0.2549,0.0622,0.3171,0.226588,42.084,-426.633358,-426.6218,-426.620856,-426.670886,9
101809,CC(C)COC(C)CO,2.1521,86.42,-0.2536,0.0776,0.3312,0.226065,41.961,-426.629612,-426.617974,-426.617029,-426.667211,9
101810,CC(C)OCC(C)CO,2.2106,86.93,-0.2471,0.0764,0.3235,0.225212,42.557,-426.626092,-426.614056,-426.613112,-426.66443,9
101811,CC(C)OCC(O)CO,3.3469,79.63,-0.2564,0.0726,0.329,0.202658,40.624,-462.556875,-462.545516,-462.544572,-462.594392,9
101812,CC(O)CCC(C)CO,0.0827,86.2,-0.2622,0.0729,0.3351,0.225969,42.787,-426.6306,-426.618711,-426.617767,-426.668346,9
101813,CC(O)CCC(O)CO,2.2855,78.95,-0.2548,0.0606,0.3154,0.203008,40.911,-462.560677,-462.549386,-462.548442,-462.59789,9
101814,CC(O)COC(C)CO,2.3503,78.82,-0.261,0.0579,0.3189,0.202874,40.538,-462.555112,-462.543845,-462.5429,-462.59243,9
101815,CCC(C)CCC(C)C,0.0553,100.61,-0.292,0.0823,0.3743,0.272888,45.264,-354.781123,-354.76869,-354.767746,-354.819752,9
101816,CCC(C)CCC(C)O,1.4177,93.73,-0.2612,0.0738,0.335,0.249359,44.047,-390.707909,-390.695741,-390.694797,-390.746212,9
101817,CCC(C)COC(C)C,0.946,94.1,-0.246,0.085,0.331,0.248743,43.796,-390.705143,-390.69293,-390.691985,-390.74362,9
101818,CCC(C)OCC(C)C,0.8677,93.72,-0.2467,0.0851,0.3317,0.248702,43.823,-390.70709,-390.694904,-390.69396,-390.745415,9
101819,CCC(C)OCC(C)O,1.6675,86.41,-0.2515,0.0755,0.327,0.225144,42.67,-426.630896,-426.618931,-426.617987,-426.669303,9
101820,CCC(O)CCC(C)C,1.4023,93.56,-0.2613,0.0714,0.3328,0.249335,44.032,-390.710149,-390.698045,-390.697101,-390.748082,9
101821,CCC(O)CCC(C)O,0.1107,86.33,-0.2582,0.0694,0.3277,0.225874,42.805,-426.637293,-426.625475,-426.624531,-426.674929,9
101822,CCC(O)COC(C)C,1.9268,86.78,-0.2515,0.0737,0.3252,0.225252,42.56,-426.631053,-426.619146,-426.618202,-426.669212,9
101823,COC(C)CCC(C)C,1.0056,93.86,-0.2478,0.0853,0.3331,0.248852,43.686,-390.700017,-390.687822,-390.686877,-390.738425,9
101824,COC(C)CCC(C)O,1.8873,86.71,-0.2488,0.0759,0.3247,0.225257,42.513,-426.627262,-426.615333,-426.614388,-426.665302,9
101825,COC(C)COC(C)C,0.3817,87.41,-0.246,0.0853,0.3313,0.224724,42.235,-426.620749,-426.608685,-426.60774,-426.659428,9
101826,CC(CO)CCC1CC1,1.353,89.9,-0.2625,0.0786,0.3411,0.227588,40.172,-389.479584,-389.468554,-389.46761,-389.516633,9
101827,CC(CO)CCC1CO1,1.2165,83.07,-0.2628,0.0771,0.3398,0.203566,38.456,-425.402698,-425.391871,-425.390927,-425.439856,9
101828,CC(CO)CCN1CC1,1.0712,86.99,-0.23,0.0773,0.3074,0.215821,39.115,-405.513249,-405.502388,-405.501444,-405.550197,9
101829,CC(CO)COC1CC1,2.245,83.35,-0.2439,0.0759,0.3198,0.203255,38.718,-425.397587,-425.38677,-425.385825,-425.434619,9
101830,CC(CO)OCC1CC1,2.2541,83.23,-0.2522,0.0809,0.3331,0.204154,38.1,-425.403567,-425.393049,-425.392105,-425.440391,9
101831,CC(CO)OCC1CN1,2.645,78.8,-0.2427,0.0574,0.3,0.193127,37.122,-441.443665,-441.433319,-441.432375,-441.480367,9
101832,CC(CO)OCC1CO1,2.9276,75.53,-0.2524,0.0759,0.3284,0.180261,36.459,-461.324384,-461.314184,-461.31324,-461.360905,9
101833,CCC(C)CCC1CC1,0.0834,97.24,-0.2681,0.0859,0.354,0.250932,41.473,-353.557383,-353.546086,-353.545142,-353.594896,9
101834,CCC(C)CCC1CO1,1.7065,90.28,-0.2617,0.0843,0.346,0.227022,39.703,-389.480421,-389.469375,-389.468431,-389.517867,9
101835,CCC(C)CCN1CC1,1.0385,94.27,-0.2292,0.0841,0.3133,0.239263,40.373,-369.59108,-369.580005,-369.579061,-369.628236,9
101836,CCC(C)COC1CC1,0.9385,90.59,-0.2427,0.087,0.3296,0.226792,39.95,-389.476692,-389.465702,-389.464757,-389.5138,9
101837,CCC(C)OCC1CC1,0.8516,90.49,-0.2454,0.0871,0.3325,0.2269,39.936,-389.480531,-389.469508,-389.468563,-389.517964,9
101838,CCC(C)OCC1CN1,2.4734,87.27,-0.2437,0.0775,0.3212,0.215771,38.878,-405.520156,-405.509331,-405.508387,-405.557293,9
101839,CCC(C)OCC1CO1,1.4036,83.39,-0.2466,0.0843,0.331,0.203072,38.17,-425.4013,-425.390656,-425.389712,-425.438278,9
101840,CCC(O)CCC1CC1,1.419,90.19,-0.2567,0.0724,0.3291,0.227317,40.288,-389.486209,-389.475191,-389.474246,-389.523263,9
101841,CCC(O)CCC1CO1,1.1604,83.16,-0.2622,0.0721,0.3343,0.203464,38.479,-425.409513,-425.39877,-425.397826,-425.446479,9
101842,CCC(O)CCN1CC1,1.0223,87.27,-0.2303,0.0719,0.3021,0.21564,39.173,-405.520144,-405.50933,-405.508386,-405.557021,9
101843,CCC(O)COC1CC1,0.4118,82.34,-0.2352,0.0693,0.3045,0.203385,38.732,-425.399834,-425.389204,-425.38826,-425.436523,9
101844,COC(C)CCC1CC1,1.1288,90.43,-0.2477,0.086,0.3337,0.226986,39.869,-389.476108,-389.465054,-389.46411,-389.51341,9
101845,COC(C)CCC1CO1,1.6703,83.61,-0.2516,0.0846,0.3362,0.20303,38.128,-425.399478,-425.388662,-425.387718,-425.436672,9
101846,COC(C)CCN1CC1,1.1733,87.42,-0.2254,0.0851,0.3105,0.215244,38.805,-405.509786,-405.498901,-405.497957,-405.547004,9
101847,COC(C)COC1CC1,1.302,83.85,-0.2408,0.0823,0.3231,0.202802,38.239,-425.390556,-425.379811,-425.378867,-425.42771,9
101848,OCC(O)CCC1CC1,2.4033,82.71,-0.2541,0.0623,0.3164,0.204682,38.29,-425.409494,-425.399084,-425.398139,-425.445885,9
101849,OCC(O)CCC1CO1,2.1167,75.65,-0.2572,0.0622,0.3194,0.180798,36.508,-461.332625,-461.322485,-461.321541,-461.368874,9
101850,OCC(O)CCN1CC1,1.9821,79.84,-0.2367,0.0621,0.2988,0.193,37.178,-441.443356,-441.433149,-441.432204,-441.47957,9
101851,OCC(O)COC1CC1,3.0735,76.14,-0.2546,0.0586,0.3132,0.180499,36.801,-461.324701,-461.314551,-461.313607,-461.36103,9
101852,CCC(C)COC=NC,2.7902,92.17,-0.2451,0.028,0.2731,0.214376,40.446,-405.55478,-405.543142,-405.542197,-405.593007,9
101853,CCC(O)COC=NC,1.7566,83.86,-0.2453,0.026,0.2714,0.191056,39.128,-441.480089,-441.468886,-441.467942,-441.51771,9
101854,CN=COCC(C)CO,3.9994,84.86,-0.2463,0.0267,0.273,0.190766,39.245,-441.475361,-441.46387,-441.462926,-441.513562,9
101855,CN=COCC(O)CO,3.2418,76.7,-0.2526,0.0207,0.2733,0.168105,37.306,-477.401547,-477.390844,-477.3899,-477.438791,9
101856,COC(C)COC=NC,3.4315,83.71,-0.2401,0.037,0.277,0.190729,38.655,-441.470647,-441.459443,-441.458498,-441.508095,9
101857,CC(CO)CCCC#C,1.824,88.96,-0.2582,0.0576,0.3158,0.202541,40.864,-388.260344,-388.248865,-388.24792,-388.297898,9
101858,CC(CO)CCCC#N,5.0813,83.88,-0.2731,0.037,0.3101,0.192401,38.707,-404.369291,-404.358201,-404.357257,-404.406661,9
101859,CC(CO)CNCC#N,5.2864,80.92,-0.2471,0.0224,0.2695,0.181042,37.94,-420.401832,-420.390883,-420.389939,-420.439007,9
101860,CC(CO)COCC#C,2.4833,82.55,-0.2554,0.0329,0.2883,0.178353,39.145,-424.172373,-424.161126,-424.160182,-424.209816,9
101861,CC(CO)COCC#N,5.6348,77.52,-0.2745,0.0097,0.2842,0.168095,37.082,-440.278261,-440.267382,-440.266438,-440.315545,9
101862,CC(CO)OCCC#C,1.646,81.98,-0.2595,0.05,0.3095,0.179051,38.821,-424.184242,-424.173243,-424.172298,-424.22174,9
101863,CC(CO)OCCC#N,2.5023,77.0,-0.2707,0.0282,0.2989,0.168743,36.795,-440.291845,-440.281195,-440.280251,-440.329166,9
101864,CCC(C)CCCC#C,0.8756,96.28,-0.2573,0.0585,0.3158,0.225906,42.154,-352.338334,-352.326593,-352.325649,-352.376352,9
101865,CCC(C)CCCC#N,4.2843,91.17,-0.3095,0.038,0.3474,0.215786,39.999,-368.447422,-368.43607,-368.435125,-368.485244,9
101866,CCC(C)CNCC#N,4.2355,88.3,-0.2465,0.023,0.2695,0.204439,39.195,-384.481438,-384.470257,-384.469313,-384.518939,9
101867,CCC(C)COCC#C,1.1912,89.82,-0.2547,0.0341,0.2887,0.201843,40.4,-388.251683,-388.240229,-388.239285,-388.289369,9
101868,CCC(C)COCC#N,4.5619,84.76,-0.2813,0.011,0.2923,0.191593,38.341,-404.35777,-404.346677,-404.345733,-404.395325,9
101869,CCC(C)OCCC#C,1.0766,89.4,-0.2539,0.0552,0.3091,0.201984,40.553,-388.261839,-388.250422,-388.249478,-388.299553,9
101870,CCC(C)OCCC#N,4.0005,84.37,-0.269,0.0336,0.3026,0.191716,38.482,-404.370068,-404.359003,-404.358059,-404.407669,9
101871,CCC(O)CCCC#C,1.8432,89.18,-0.2564,0.0573,0.3137,0.202384,40.916,-388.266711,-388.255294,-388.25435,-388.304141,9
101872,CCC(O)CCCC#N,5.1281,84.12,-0.2763,0.0377,0.314,0.192282,38.743,-404.375656,-404.364641,-404.363697,-404.412864,9
101873,CCC(O)CNCC#N,5.3836,80.54,-0.241,0.0262,0.2671,0.181155,37.902,-420.408105,-420.397301,-420.396356,-420.445196,9
101874,CCC(O)COCC#C,0.5728,79.82,-0.2504,0.0267,0.277,0.178804,39.047,-424.175835,-424.164847,-424.163903,-424.213315,9
101875,CCC(O)COCC#N,3.5275,75.15,-0.2652,0.0057,0.2709,0.168542,37.017,-440.281926,-440.27131,-440.270366,-440.319025,9
101876,COC(C)CCCC#C,1.668,89.34,-0.2512,0.0608,0.312,0.201979,40.543,-388.256741,-388.245262,-388.244318,-388.294505,9
101877,COC(C)CCCC#N,4.8165,84.3,-0.2604,0.0403,0.3007,0.191897,38.373,-404.365991,-404.354913,-404.353969,-404.403512,9
101878,COC(C)CNCC#N,4.8279,81.36,-0.2426,0.0276,0.2702,0.180695,37.516,-420.400447,-420.389568,-420.388624,-420.437576,9
101879,COC(C)COCC#C,0.3859,82.97,-0.2528,0.031,0.2838,0.177801,38.862,-424.16701,-424.155713,-424.154769,-424.204761,9
101880,COC(C)COCC#N,3.6574,75.5,-0.2627,0.0201,0.2828,0.168186,36.568,-440.273141,-440.262559,-440.261614,-440.30965,9
101881,OCC(O)CCCC#C,1.9263,81.64,-0.2575,0.0501,0.3076,0.179691,38.938,-424.189722,-424.178892,-424.177948,-424.22655,9
101882,OCC(O)CCCC#N,4.3468,76.46,-0.2666,0.0366,0.3031,0.169086,37.395,-440.295608,-440.284911,-440.283967,-440.332535,9
101883,OCC(O)CNCC#N,2.8638,73.97,-0.2653,0.0087,0.274,0.158513,35.818,-456.333373,-456.323155,-456.322211,-456.369727,9
101884,OCC(O)COCC#C,2.8489,75.35,-0.2611,0.0203,0.2814,0.155702,37.238,-460.102873,-460.092276,-460.091332,-460.139616,9
101885,OCC(O)COCC#N,3.1148,70.37,-0.2704,-0.0022,0.2681,0.145289,35.297,-476.207722,-476.197437,-476.196493,-476.244386,9
101886,CC(CO)CCCC=O,3.356,84.17,-0.248,-0.0192,0.2288,0.202466,39.614,-425.437861,-425.426376,-425.425432,-425.476199,9
101887,CC(CO)CCNC=O,2.3253,80.47,-0.2519,0.0315,0.2833,0.192742,38.662,-441.51027,-441.499172,-441.498228,-441.548262,9
101888,CC(CO)CCOC=O,3.9417,77.36,-0.2752,0.0098,0.285,0.179665,37.585,-461.38215,-461.371148,-461.370204,-461.420071,9
101889,CC(CO)COCC=O,3.6447,77.09,-0.257,-0.0278,0.2293,0.177968,38.181,-461.353488,-461.342126,-461.341182,-461.391774,9
101890,CC(CO)OCCC=O,1.7907,77.28,-0.2575,-0.0298,0.2276,0.178873,37.66,-461.360144,-461.349143,-461.348199,-461.3982,9
101891,CCC(C)CCCC=O,2.8869,91.48,-0.2472,-0.0184,0.2289,0.225929,40.869,-389.515834,-389.50413,-389.503186,-389.5544,9
101892,CCC(C)CCNC=O,3.7266,88.07,-0.2488,0.0347,0.2836,0.21604,39.938,-405.588312,-405.576945,-405.576001,-405.626607,9
101893,CCC(C)CCOC=O,4.3192,84.61,-0.2758,0.0108,0.2866,0.203232,38.806,-425.459946,-425.448744,-425.4478,-425.498059,9
101894,CCC(C)COCC=O,2.9138,84.29,-0.2563,-0.0272,0.2291,0.201489,39.419,-425.432746,-425.421183,-425.420239,-425.471276,9
101895,CCC(C)OCCC=O,2.9422,84.6,-0.2519,-0.0246,0.2273,0.201738,39.406,-425.438001,-425.426533,-425.425589,-425.476539,9
101896,CCC(O)CCCC=O,3.4079,84.41,-0.2468,-0.0184,0.2284,0.20237,39.652,-425.444486,-425.433093,-425.432149,-425.482517,9
101897,CCC(O)CCNC=O,3.7369,80.28,-0.2486,0.0323,0.2808,0.192415,38.858,-441.51697,-441.50588,-441.504936,-441.554555,9
101898,CCC(O)CCOC=O,3.9775,77.54,-0.2742,0.0106,0.2849,0.179606,37.587,-461.388826,-461.377914,-461.37697,-461.426604,9
101899,CCC(O)COCC=O,2.4126,76.66,-0.2497,-0.0336,0.2161,0.178305,38.096,-461.356907,-461.345868,-461.344924,-461.394729,9
101900,COC(C)CCCC=O,3.3222,84.65,-0.2453,-0.0164,0.2289,0.202008,39.268,-425.434648,-425.423201,-425.422257,-425.472961,9
101901,COC(C)CCNC=O,2.9988,80.77,-0.2457,0.0344,0.2801,0.191968,38.485,-441.507404,-441.496204,-441.49526,-441.545596,9
101902,COC(C)CCOC=O,5.0809,77.83,-0.2653,0.0134,0.2787,0.17917,37.257,-461.379105,-461.36811,-461.367166,-461.417208,9
101903,COC(C)COCC=O,2.7957,77.58,-0.2573,-0.029,0.2283,0.177421,37.886,-461.347886,-461.336477,-461.335533,-461.386528,9
101904,OCC(O)CCCC=O,2.5734,76.94,-0.2519,-0.0238,0.2281,0.179588,37.726,-461.367209,-461.356374,-461.35543,-461.404729,9
101905,OCC(O)CCNC=O,3.5036,72.82,-0.248,0.0325,0.2805,0.169098,37.5,-477.436646,-477.425802,-477.424858,-477.474741,9
101906,OCC(O)CCOC=N,2.0637,75.19,-0.2635,0.0189,0.2824,0.168737,36.83,-477.407704,-477.396921,-477.395977,-477.446433,9
101907,OCC(O)CCOC=O,2.3951,70.23,-0.2707,0.0043,0.275,0.156779,35.683,-497.310935,-497.30058,-497.299635,-497.348108,9
101908,OCC(O)COCC=O,0.8548,69.89,-0.2648,-0.0378,0.227,0.155227,36.366,-497.28296,-497.272204,-497.27126,-497.320609,9
101909,CC(=O)C(CO)C1CC1,1.9353,79.01,-0.2392,-0.0151,0.2241,0.18029,37.075,-424.227554,-424.217218,-424.216274,-424.263904,9
101910,CC(=O)C(CO)C1CN1,3.2312,75.21,-0.2467,-0.0318,0.2148,0.169365,35.62,-440.270189,-440.260275,-440.25933,-440.30589,9
101911,CC(=O)C(CO)C1CO1,2.7478,72.33,-0.2491,-0.0246,0.2245,0.156739,34.898,-460.152207,-460.14238,-460.141436,-460.187817,9
101912,CC(=O)C(CO)N1CC1,3.4108,75.95,-0.2399,-0.0131,0.2268,0.168774,35.654,-440.264664,-440.25477,-440.253826,-440.300106,9
101913,CCC(C1CC1)C(C)=O,2.4794,86.19,-0.236,-0.008,0.228,0.203363,38.554,-388.306485,-388.295803,-388.294859,-388.342946,9
101914,CCC(C1CC1)C(N)=O,3.2685,82.29,-0.2383,0.0345,0.2728,0.193118,38.194,-404.37679,-404.366145,-404.365201,-404.413355,9
101915,CCC(C1CN1)C(C)=O,3.014,82.83,-0.2351,-0.0142,0.2209,0.192236,37.556,-404.344877,-404.334364,-404.33342,-404.381325,9
101916,CCC(C1CN1)C(N)=O,4.1835,79.09,-0.2354,0.0308,0.2663,0.181702,37.326,-420.41719,-420.4066,-420.405656,-420.454023,9
101917,CCC(C1C[NH2+]1)C([O-])=O,5.765,75.1,-0.2525,0.0231,0.2756,0.170953,34.125,-440.303633,-440.294396,-440.293452,-440.338053,9
101918,CCC(C1CO1)C(C)=O,2.2243,79.08,-0.2426,-0.0159,0.2267,0.179246,36.882,-424.227732,-424.217184,-424.21624,-424.264616,9
101919,CCC(C1CO1)C(N)=O,3.4085,75.51,-0.2452,0.0278,0.273,0.169079,36.5,-440.300079,-440.289679,-440.288735,-440.336751,9
101920,CCC(N1CC1)C(C)=O,2.4481,82.92,-0.2371,-0.0096,0.2274,0.191434,37.601,-404.339189,-404.328685,-404.32774,-404.375441,9
101921,CCC(N1CC1)C(N)=O,3.01,79.72,-0.2191,0.0232,0.2424,0.181322,37.235,-420.410451,-420.400062,-420.399118,-420.446466,9
101922,CCN(C1CC1)C(=O)C,3.592,83.93,-0.2198,0.0308,0.2506,0.193191,37.226,-404.362439,-404.35236,-404.351415,-404.39778,9
101923,CCN(C1CC1)C(=O)N,3.6376,80.41,-0.2171,0.0624,0.2795,0.182392,36.881,-420.425843,-420.41594,-420.414996,-420.460993,9
101924,C[NH2+]C(C1CC1)C([O-])=O,5.0345,75.34,-0.2439,0.0201,0.2639,0.171057,34.351,-440.297737,-440.288321,-440.287377,-440.332938,9
101925,C[NH2+]C(C1CN1)C([O-])=O,4.0546,71.84,-0.2511,0.0114,0.2625,0.159645,33.658,-456.338176,-456.328784,-456.32784,-456.373218,9
101926,C[NH2+]C(C1CO1)C([O-])=O,5.4179,67.95,-0.2467,0.0176,0.2644,0.147112,32.627,-476.221743,-476.212629,-476.211685,-476.256279,9
101927,COC(C1CC1)C(C)=O,1.7972,79.57,-0.2303,-0.0148,0.2155,0.179167,37.041,-424.219684,-424.209106,-424.208162,-424.256374,9
101928,COC(C1CC1)C(N)=O,2.746,75.85,-0.231,0.031,0.262,0.169416,36.394,-440.29493,-440.284796,-440.283852,-440.330576,9
101929,COC(C1CN1)C(C)=O,2.8316,75.6,-0.238,-0.0217,0.2164,0.168536,35.793,-440.260639,-440.250404,-440.24946,-440.296703,9
101930,COC(C1CN1)C(N)=O,1.345,72.24,-0.2362,0.0173,0.2535,0.159054,34.959,-456.333123,-456.323369,-456.322425,-456.36822,9
101931,COC(C1CO1)C(C)=O,2.2239,71.78,-0.2402,-0.0207,0.2195,0.155356,35.157,-460.13906,-460.128826,-460.127882,-460.175319,9
101932,COC(C1CO1)C(N)=O,2.6197,68.58,-0.238,0.0223,0.2603,0.145787,34.299,-476.216124,-476.206421,-476.205477,-476.251585,9
101933,NC(=O)C(CO)C1CC1,4.8301,75.1,-0.2403,0.0304,0.2706,0.170165,36.649,-440.299656,-440.289657,-440.288713,-440.335239,9
101934,NC(=O)C(CO)C1CN1,4.2831,71.88,-0.2389,0.0305,0.2694,0.159273,35.237,-456.341191,-456.331522,-456.330577,-456.376469,9
101935,NC(=O)C(CO)C1CO1,3.3429,68.35,-0.2427,0.0312,0.2739,0.146485,34.517,-476.224929,-476.215329,-476.214385,-476.260217,9
101936,NC(=O)C(CO)N1CC1,1.9385,72.54,-0.2407,0.0268,0.2675,0.159577,34.282,-456.34065,-456.331439,-456.330494,-456.374979,9
101937,[NH3+]CC(C1CC1)C([O-])=O,5.9843,75.07,-0.245,0.0287,0.2737,0.171567,34.406,-440.306474,-440.297217,-440.296273,-440.34104,9
101938,[NH3+]CC(C1CN1)C([O-])=O,5.719,71.47,-0.2473,0.0203,0.2676,0.160372,33.425,-456.345771,-456.336661,-456.335717,-456.380257,9
101939,[NH3+]CC(C1CO1)C([O-])=O,4.677,67.96,-0.2542,0.0215,0.2758,0.147659,32.624,-476.230022,-476.221004,-476.22006,-476.264571,9
101940,[NH3+]CC(N1CC1)C([O-])=O,2.3879,75.47,-0.2173,0.0267,0.244,0.151864,41.693,-456.352558,-456.339077,-456.338133,-456.395734,9
101941,CCC(C1CC1)C2CC2,0.1919,92.53,-0.2647,0.0849,0.3496,0.228633,38.398,-352.333675,-352.323575,-352.32263,-352.368922,9
101942,CCC(C1CC1)C1CO1,1.7663,85.44,-0.2563,0.0819,0.3382,0.204739,36.642,-388.255952,-388.246012,-388.245068,-388.291539,9
101943,CCC(C1CO1)C1CO1,2.2643,78.17,-0.2624,0.0766,0.339,0.181181,34.707,-424.176686,-424.167113,-424.166168,-424.21203,9
101944,CCC(C1CO1)N1CC1,1.8559,82.48,-0.2381,0.0807,0.3188,0.192811,35.676,-404.292438,-404.282735,-404.281791,-404.327456,9
101945,COC(C1CC1)C2CC2,1.1898,86.39,-0.2463,0.0901,0.3364,0.204894,36.622,-388.251601,-388.241776,-388.240832,-388.286651,9
101946,COC(C1CC1)C1CN1,1.5383,82.57,-0.2432,0.068,0.3112,0.193394,35.796,-404.289823,-404.280028,-404.279084,-404.325114,9
101947,COC(C1CC1)C1CO1,1.5346,79.03,-0.2511,0.0795,0.3306,0.180523,35.099,-424.17201,-424.162251,-424.161307,-424.207492,9
101948,COC(C1CN1)C1CN1,3.5109,79.1,-0.2394,0.0707,0.3101,0.182698,34.57,-420.331441,-420.321898,-420.320953,-420.366441,9
101949,COC(C1CN1)C1CO1,3.5856,75.42,-0.2391,0.0689,0.308,0.169865,33.875,-440.213489,-440.203986,-440.203042,-440.248599,9
101950,COC(C1CO1)C1CO1,1.9159,71.38,-0.2471,0.0806,0.3277,0.157143,32.998,-460.093325,-460.084039,-460.083095,-460.128105,9
101951,C1CC1C(CO)C2CC2,1.7617,85.31,-0.2507,0.0799,0.3306,0.205416,37.006,-388.257455,-388.247645,-388.246701,-388.292484,9
101952,OCC(C1CC1)C1CO1,1.0229,78.35,-0.255,0.0831,0.3381,0.181454,35.259,-424.179727,-424.170134,-424.169189,-424.214747,9
101953,OCC(C1CC1)N1CC1,1.4248,82.41,-0.235,0.08,0.3151,0.193674,35.975,-404.293535,-404.283926,-404.282982,-404.328366,9
101954,OCC(C1CN1)C1CO1,3.6506,75.01,-0.2432,0.0626,0.3058,0.170107,34.38,-440.214486,-440.204889,-440.203945,-440.250151,9
101955,OCC(C1CN1)N1CC1,3.8005,79.08,-0.2453,0.0677,0.313,0.18288,34.491,-420.334489,-420.325259,-420.324315,-420.36884,9
101956,OCC(C1CO1)C1CO1,1.0537,71.31,-0.2621,0.0626,0.3247,0.15762,33.531,-460.098342,-460.088988,-460.088044,-460.133189,9
101957,OCC(C1CO1)N1CC1,2.2325,75.13,-0.2241,0.0764,0.3005,0.170761,33.289,-440.213077,-440.204205,-440.203261,-440.247316,9
101958,CCC(C=O)(C#C)C#C,1.9325,81.13,-0.2549,-0.0394,0.2155,0.130641,36.91,-384.625963,-384.61564,-384.614696,-384.66125,9
101959,CCC(C=O)(C#C)C#N,2.6644,76.04,-0.2773,-0.0604,0.2169,0.120355,34.901,-400.729751,-400.719809,-400.718865,-400.764632,9
101960,CCC(C=O)(C#N)C#N,2.232,70.66,-0.3038,-0.0817,0.2221,0.109733,32.97,-416.831421,-416.821734,-416.82079,-416.866496,9
101961,CNC(C=O)(C#C)C#C,2.3363,77.94,-0.248,-0.0386,0.2094,0.119305,36.19,-400.657234,-400.646996,-400.646052,-400.692692,9
101962,CNC(C=O)(C#C)C#N,2.5895,72.9,-0.2507,-0.0623,0.1885,0.108737,34.378,-416.760872,-416.750998,-416.750053,-416.795666,9
101963,CNC(C=O)(C#N)C#N,3.9821,67.68,-0.2891,-0.0796,0.2096,0.098265,32.407,-432.86213,-432.85249,-432.851546,-432.897368,9
101964,COC(C=O)(C#C)C#C,2.7765,74.3,-0.2602,-0.0433,0.2169,0.106307,35.373,-420.533162,-420.523018,-420.522074,-420.568353,9
101965,COC(C=O)(C#C)C#N,3.9002,69.63,-0.2753,-0.0674,0.2079,0.095723,33.491,-436.633825,-436.623968,-436.623024,-436.668989,9
101966,COC(C=O)(C#N)C#N,3.989,64.06,-0.3067,-0.085,0.2218,0.08517,31.644,-452.73533,-452.725745,-452.724801,-452.770461,9
101967,C#CC(CO)(C=O)C#C,2.4666,74.06,-0.2569,-0.0462,0.2107,0.107323,35.444,-420.546181,-420.536159,-420.535214,-420.581284,9
101968,OCC(C=O)(C#C)C#N,4.1184,69.08,-0.2813,-0.0731,0.2083,0.097486,33.0,-436.652647,-436.643236,-436.642292,-436.687034,9
101969,C(C(C=O)(C#N)C#N)O,2.303,63.76,-0.3017,-0.088,0.2137,0.086276,31.608,-452.749938,-452.740505,-452.739561,-452.784921,9
101970,CCC(C=O)(C=O)C#C,2.0625,76.42,-0.2559,-0.0609,0.195,0.130777,35.785,-421.803688,-421.793485,-421.792541,-421.838899,9
101971,CCC(C=O)(C=O)C#N,3.2196,70.7,-0.2806,-0.0829,0.1977,0.12021,33.782,-437.910123,-437.90013,-437.899186,-437.945761,9
101972,CNC(C=O)(C=O)C#C,2.0449,72.7,-0.2355,-0.0507,0.1849,0.119167,35.275,-437.839056,-437.828807,-437.827863,-437.874704,9
101973,CNC(C=O)(C=O)C#N,3.0516,67.72,-0.2651,-0.0867,0.1785,0.108889,33.115,-453.946223,-453.936422,-453.935478,-453.981481,9
101974,COC(C=O)(C=O)C#C,1.8295,69.53,-0.2464,-0.0581,0.1883,0.10622,34.36,-457.711053,-457.700891,-457.699947,-457.7469,9
101975,COC(C=O)(C=O)C#N,2.3523,64.12,-0.2757,-0.0831,0.1926,0.095863,32.422,-473.817487,-473.807717,-473.806773,-473.852666,9
101976,C#CC(CO)(C=O)C=O,4.1677,68.42,-0.2524,-0.0607,0.1917,0.106836,34.667,-457.720953,-457.710663,-457.709719,-457.757283,9
101977,C(C(C=O)(C=O)C#N)O,3.9175,63.95,-0.2899,-0.0997,0.1901,0.097131,32.07,-473.829238,-473.819676,-473.818732,-473.86473,9
101978,CCC(C=O)(C=O)C=O,1.5336,69.79,-0.2608,-0.0588,0.2019,0.13088,34.558,-458.983522,-458.973289,-458.972345,-459.019432,9
101979,CNC(C=O)(C=O)C=O,3.2071,67.82,-0.2463,-0.0731,0.1732,0.119272,34.053,-475.019378,-475.009299,-475.008354,-475.054789,9
101980,COC(C=O)(C=O)C=O,0.1097,65.22,-0.2564,-0.0713,0.185,0.106634,33.111,-494.894425,-494.884502,-494.883558,-494.92995,9
101981,C(C(C=O)(C=O)C=O)O,1.0997,63.09,-0.272,-0.0821,0.1899,0.108198,32.448,-494.907291,-494.897675,-494.896731,-494.942683,9
101982,CC(C)N=C(C=O)NC,0.5381,87.02,-0.2209,-0.0665,0.1544,0.179232,39.007,-420.423361,-420.412056,-420.411112,-420.461363,9
101983,CNC(=NC1CC1)C=O,0.71,87.25,-0.2096,-0.0654,0.1442,0.157331,35.215,-419.199906,-419.189856,-419.188911,-419.235972,9
101984,CNC(=NCC#C)C=O,0.668,79.78,-0.2288,-0.0727,0.1561,0.132602,35.593,-417.972519,-417.962093,-417.961149,-418.009162,9
101985,CNC(=NCC#N)C=O,3.9795,74.99,-0.2455,-0.0876,0.1579,0.122349,33.457,-434.079831,-434.06982,-434.068876,-434.116169,9
101986,CNC(=NCC=O)C=O,2.8735,76.77,-0.2315,-0.081,0.1505,0.132051,34.645,-455.153691,-455.143149,-455.142205,-455.19154,9
101987,CCC(C=O)C#CC#C,2.1908,93.48,-0.2457,-0.0437,0.202,0.131826,35.785,-384.648814,-384.638513,-384.637569,-384.685204,9
101988,CCC(C=O)C#CC#N,4.1003,85.85,-0.2732,-0.0645,0.2087,0.121678,33.481,-400.747973,-400.738061,-400.737116,-400.784259,9
101989,CNC(C=O)C#CC#C,1.3093,89.96,-0.2325,-0.0476,0.185,0.120681,34.94,-400.682073,-400.672013,-400.671069,-400.717846,9
101990,CNC(C=O)C#CC#N,4.3636,82.12,-0.25,-0.0684,0.1816,0.11051,32.67,-416.780753,-416.771072,-416.770128,-416.816434,9
101991,COC(C=O)C#CC#C,2.7278,85.79,-0.2509,-0.0538,0.197,0.107801,34.046,-420.556701,-420.546651,-420.545707,-420.592941,9
101992,COC(C=O)C#CC#N,4.3909,77.93,-0.2773,-0.0738,0.2035,0.097469,31.855,-436.654592,-436.644869,-436.643925,-436.690988,9
101993,OCC(C=O)C#CC#C,2.4682,86.16,-0.2469,-0.0457,0.2012,0.108546,34.364,-420.569232,-420.559254,-420.558309,-420.60525,9
101994,OCC(C=O)C#CC#N,3.7415,78.84,-0.2727,-0.0678,0.2049,0.098326,32.116,-436.667787,-436.658182,-436.657238,-436.703708,9
101995,CCC(C=O)C#CC=O,2.837,82.91,-0.2664,-0.0708,0.1956,0.131749,34.51,-421.814041,-421.8035,-421.802556,-421.852091,9
101996,CNC(C=O)C#CC=O,2.717,79.39,-0.2422,-0.074,0.1683,0.12064,33.677,-437.847789,-437.837539,-437.836594,-437.884768,9
101997,COC(C=O)C#CC=O,3.8882,76.51,-0.2627,-0.0807,0.182,0.107492,32.977,-457.719963,-457.709627,-457.708682,-457.757728,9
101998,OCC(C=O)C#CC=O,1.8468,75.9,-0.266,-0.0747,0.1913,0.108403,33.15,-457.734187,-457.723945,-457.723001,-457.771961,9
101999,CCC(C=O)C(=O)C#C,2.8249,77.91,-0.2542,-0.0756,0.1786,0.131426,35.047,-421.813528,-421.803233,-421.802289,-421.85072,9
102000,CCN(C=N)C(=N)C#N,1.5482,80.08,-0.2522,-0.0669,0.1853,0.136078,33.413,-414.206023,-414.196511,-414.195567,-414.241265,9
102001,CCN(C=N)C(=O)C#C,2.1403,80.59,-0.2553,-0.0544,0.201,0.134425,34.262,-418.004193,-417.994579,-417.993634,-418.039071,9
102002,CCN(C=N)C(=O)C#N,6.2677,74.29,-0.2762,-0.0699,0.2063,0.123225,32.624,-434.095941,-434.086454,-434.08551,-434.13109,9
102003,CCN(C=O)C(=N)C#C,1.2878,79.96,-0.2545,-0.0466,0.208,0.134208,34.204,-417.999271,-417.989684,-417.98874,-418.034218,9
102004,CCN(C=O)C(=N)C#N,5.0287,74.57,-0.2787,-0.0712,0.2075,0.123696,32.316,-434.100848,-434.091581,-434.090637,-434.135595,9
102005,CCN(C=O)C(=O)C#C,1.9976,74.9,-0.2668,-0.0612,0.2057,0.121528,33.443,-437.895533,-437.885958,-437.885014,-437.930521,9
102006,CCN(C=O)C(=O)C#N,5.9772,69.49,-0.2927,-0.0871,0.2056,0.110968,31.625,-453.994739,-453.985468,-453.984524,-454.029583,9
102007,CNC(C=O)C(=O)C#C,2.0471,73.77,-0.2335,-0.0735,0.16,0.120198,34.225,-437.849804,-437.839702,-437.838758,-437.88681,9
102008,COC(C=O)C(=O)C#C,2.2893,70.38,-0.2572,-0.0753,0.1819,0.107148,33.503,-457.723918,-457.71396,-457.713016,-457.759712,9
102009,OCC(C=O)C(=O)C#C,2.7351,68.86,-0.2558,-0.0662,0.1895,0.107679,33.824,-457.733083,-457.72302,-457.722076,-457.769323,9
102010,CCN(C=N)C(=N)C=O,4.6112,78.74,-0.2426,-0.0577,0.1849,0.146831,33.962,-435.278069,-435.268468,-435.267523,-435.313237,9
102011,CCN(C=N)C(=O)C=O,0.725,74.07,-0.2605,-0.0909,0.1696,0.134567,33.235,-455.177767,-455.168204,-455.16726,-455.212907,9
102012,CCN(C=O)C(=N)C=O,4.0833,73.34,-0.2645,-0.073,0.1914,0.134504,32.952,-455.178637,-455.169167,-455.168223,-455.213789,9
102013,CCN(C=O)C(=O)C=O,3.8761,68.46,-0.2542,-0.0965,0.1577,0.121252,32.625,-475.062787,-475.053164,-475.05222,-475.098462,9
102014,C[NH2+][C-](C=O)C(=O)C=O,8.4062,75.08,-0.2123,-0.0852,0.1271,0.122104,32.406,-475.005966,-474.996597,-474.995652,-475.040588,9
102015,COC(C=O)C(=O)C=O,2.6796,64.45,-0.253,-0.1087,0.1443,0.106952,32.716,-494.895386,-494.885242,-494.884298,-494.932378,9
102016,CCC(=O)C(CO)C=O,2.0112,73.54,-0.252,-0.0468,0.2052,0.154999,36.646,-460.187131,-460.176372,-460.175428,-460.22403,9
102017,CCC(=O)C(NC)C=O,1.8908,77.23,-0.2337,-0.0435,0.1902,0.167237,37.176,-440.304092,-440.293226,-440.292282,-440.341163,9
102018,CCC(=O)C(OC)C=O,2.2117,74.16,-0.2419,-0.0431,0.1988,0.154335,36.296,-460.177667,-460.166995,-460.166051,-460.214436,9
102019,CCC(C=O)C(=N)OC,3.8979,77.99,-0.244,-0.0222,0.2218,0.167983,36.695,-440.300558,-440.28984,-440.288896,-440.338358,9
102020,CCC(C=O)C(=O)CC,1.7166,80.67,-0.2501,-0.0512,0.1988,0.178338,37.986,-424.266102,-424.255059,-424.254115,-424.303406,9
102021,CCC(C=O)C(=O)CO,3.1561,73.66,-0.2668,-0.0632,0.2035,0.155013,36.289,-460.187969,-460.177334,-460.17639,-460.225376,9
102022,CCC(C=O)C(=O)NC,1.2764,78.15,-0.251,-0.0446,0.2065,0.168272,36.891,-440.335012,-440.324225,-440.323281,-440.372021,9
102023,CCC(C=O)C(=O)OC,1.5122,73.65,-0.2546,-0.0274,0.2272,0.155581,35.848,-460.207913,-460.19722,-460.196276,-460.24546,9
102024,CCC(=O)N(CC)C=N,3.0436,82.86,-0.2473,-0.0129,0.2344,0.181328,37.186,-420.4493,-420.438858,-420.437914,-420.485304,9
102025,CCN(C=N)C(=O)CO,2.149,76.09,-0.2596,-0.0259,0.2337,0.158592,35.251,-456.376728,-456.366912,-456.365968,-456.411709,9
102026,CCN(C=N)C(=O)NC,2.9541,80.36,-0.2392,0.0007,0.2399,0.170797,36.076,-436.518306,-436.507998,-436.507054,-436.554462,9
102027,CCN(C=N)C(=O)OC,1.767,76.4,-0.2473,0.0019,0.2492,0.15867,35.078,-456.393326,-456.383218,-456.382274,-456.428987,9
102028,CCC(=N)N(CC)C=O,1.1427,82.49,-0.2496,-0.0132,0.2364,0.181867,36.817,-420.44803,-420.437865,-420.436921,-420.48355,9
102029,CCN(C=O)C(=N)CO,2.063,75.17,-0.2535,-0.0177,0.2358,0.158677,35.381,-456.371462,-456.361615,-456.360671,-456.406594,9
102030,CCN(C=O)C(=N)OC,2.0351,75.98,-0.2478,-0.0049,0.2429,0.157641,35.303,-456.370586,-456.360429,-456.359484,-456.406988,9
102031,CCC(=O)N(CC)C=O,1.9179,77.76,-0.2636,-0.029,0.2346,0.168906,36.246,-440.351014,-440.340749,-440.339805,-440.386719,9
102032,CCN(C=O)C(=O)CN,3.2092,74.06,-0.2445,-0.0329,0.2116,0.158242,35.742,-456.393261,-456.383034,-456.382089,-456.429081,9
102033,CCN(C=O)C(=O)CO,4.2846,70.76,-0.2656,-0.043,0.2225,0.145682,34.564,-476.273876,-476.264091,-476.263147,-476.308962,9
102034,CCN(C=O)C(=O)NC,1.1811,75.29,-0.2521,-0.0147,0.2375,0.158548,35.116,-456.418808,-456.408673,-456.407729,-456.454755,9
102035,CCN(C=O)C(=O)OC,1.6273,71.28,-0.2642,-0.0166,0.2476,0.145622,34.3,-476.282744,-476.272645,-476.271701,-476.318691,9
102036,CNC(=O)C(CO)C=O,0.8351,70.67,-0.2495,-0.0401,0.2094,0.144947,35.553,-476.25702,-476.246499,-476.245555,-476.293723,9
102037,CNC(=O)C(OC)C=O,3.2057,71.32,-0.2409,-0.0314,0.2095,0.144446,35.285,-476.248011,-476.237494,-476.23655,-476.284623,9
102038,CNC(C=O)C(=N)OC,3.7313,74.49,-0.2228,-0.0175,0.2054,0.156957,35.786,-456.33547,-456.325044,-456.324099,-456.371915,9
102039,CNC(C=O)C(=O)CO,2.5706,70.67,-0.2436,-0.0563,0.1873,0.144177,35.191,-476.226875,-476.216729,-476.215785,-476.262845,9
102040,CNC(C=O)C(=O)NC,2.958,74.96,-0.2351,-0.0346,0.2006,0.157657,35.633,-456.377004,-456.366584,-456.36564,-456.413423,9
102041,CNC(C=O)C(=O)OC,2.7824,70.75,-0.2224,-0.0413,0.1811,0.144277,35.236,-476.243336,-476.232784,-476.23184,-476.280098,9
102042,COC(=N)C(CO)C=O,2.3767,70.79,-0.258,-0.0351,0.223,0.144741,35.309,-476.222109,-476.211706,-476.210761,-476.258958,9
102043,COC(=O)C(CO)C=O,2.0918,66.53,-0.2548,-0.0262,0.2286,0.132172,34.536,-496.127518,-496.117063,-496.116119,-496.165712,9
102044,COC(C=O)C(=N)OC,4.9477,71.22,-0.2414,-0.0189,0.2225,0.143895,35.168,-476.207568,-476.197103,-476.196159,-476.244558,9
102045,COC(C=O)C(=O)CO,2.789,67.19,-0.256,-0.0547,0.2012,0.131098,34.605,-496.099431,-496.089247,-496.088302,-496.13555,9
102046,COC(C=O)C(=O)OC,2.3328,66.63,-0.2529,-0.0355,0.2174,0.131456,34.323,-496.114642,-496.104034,-496.10309,-496.152893,9
102047,OCC(C=O)C(=O)CO,3.8485,66.52,-0.2666,-0.0568,0.2098,0.131644,34.983,-496.10883,-496.098507,-496.097563,-496.145416,9
102048,CC(C)(C)C(CO)C=O,3.8699,82.13,-0.2401,-0.0163,0.2237,0.201715,41.199,-425.434864,-425.423619,-425.422675,-425.470911,9
102049,CC(C)(O)C(CO)C=O,4.0733,74.7,-0.2499,-0.0313,0.2186,0.178555,39.489,-461.371174,-461.36044,-461.359495,-461.406658,9
102050,CCC(C=O)C(C)(C)C,2.7203,89.16,-0.2417,-0.0183,0.2235,0.224596,42.75,-389.514458,-389.502702,-389.501757,-389.5517,9
102051,CCC(C=O)C(C)(C)O,1.497,82.49,-0.2466,-0.0262,0.2204,0.201084,41.495,-425.445952,-425.434508,-425.433564,-425.482876,9
102052,CCN(C=O)C(C)(C)C,3.9974,86.52,-0.2351,0.0344,0.2695,0.215158,41.119,-405.58266,-405.571708,-405.570764,-405.618106,9
102053,COC(C=O)C(C)(C)C,1.9015,82.62,-0.2422,-0.0317,0.2105,0.200775,41.051,-425.432759,-425.421362,-425.420418,-425.469087,9
102054,COC(C=O)C(C)(C)O,2.6671,75.6,-0.235,-0.0214,0.2135,0.177061,39.97,-461.362133,-461.350895,-461.349951,-461.398274,9
102055,CCN(C=O)C(=NC)C,1.748,84.96,-0.2394,-0.0138,0.2256,0.180372,37.728,-420.440573,-420.429834,-420.42889,-420.47704,9
102056,CCN(C=O)C(=NC)N,0.9224,80.89,-0.224,-0.007,0.217,0.17007,36.908,-436.507205,-436.49698,-436.496036,-436.542471,9
102057,CC(C#C)C(CO)C=O,3.0087,77.88,-0.2489,-0.0226,0.2263,0.154734,37.828,-422.992605,-422.98176,-422.980816,-423.02942,9
102058,CC(C#N)C(CO)C=O,4.9954,72.88,-0.2623,-0.0373,0.225,0.144602,35.71,-439.098562,-439.088128,-439.087183,-439.135086,9
102059,CCC(C=O)C(C)C#C,2.8132,85.36,-0.245,-0.02,0.225,0.178218,39.109,-387.072376,-387.061337,-387.060392,-387.109207,9
102060,CCC(C=O)C(C)C#N,5.2996,80.13,-0.2596,-0.0362,0.2234,0.167841,37.12,-403.179131,-403.16839,-403.167445,-403.215972,9
102061,CCC(C=O)C(O)C#C,1.5297,78.39,-0.2492,-0.0282,0.221,0.154643,37.821,-422.995709,-422.98493,-422.983986,-423.032271,9
102062,CCC(C=O)C(O)C#N,4.0198,73.28,-0.2653,-0.0458,0.2195,0.144271,35.815,-439.099577,-439.089151,-439.088207,-439.13603,9
102063,CCN(C=O)C(C)C#C,3.74,82.37,-0.2451,0.024,0.2692,0.168029,37.673,-403.13789,-403.12735,-403.126405,-403.1739,9
102064,CCN(C=O)C(C)C#N,6.1721,77.27,-0.2647,0.0071,0.2719,0.157669,35.665,-419.244908,-419.234712,-419.233767,-419.280707,9
102065,CNC(C=O)C(C)C#N,3.3267,77.03,-0.2429,-0.0441,0.1988,0.157161,36.037,-419.21991,-419.209477,-419.208533,-419.256441,9
102066,CNC(C=O)C(O)C#N,2.7946,69.81,-0.263,-0.0544,0.2086,0.134211,33.81,-455.14545,-455.135772,-455.134827,-455.180494,9
102067,COC(C=O)C(C)C#C,1.8544,78.77,-0.2427,-0.032,0.2107,0.154237,37.558,-422.987446,-422.976569,-422.975625,-423.024247,9
102068,COC(C=O)C(C)C#N,4.6652,73.61,-0.2576,-0.0479,0.2097,0.143927,35.534,-439.093446,-439.082904,-439.08196,-439.130245,9
102069,COC(C=O)C(O)C#C,3.9729,71.09,-0.2533,-0.0381,0.2152,0.130986,35.835,-458.910426,-458.900057,-458.899113,-458.94653,9
102070,COC(C=O)C(O)C#N,3.7786,66.03,-0.275,-0.0541,0.2208,0.120674,33.749,-475.016637,-475.006648,-475.005704,-475.052487,9
102071,OCC(C=O)C(O)C#C,2.458,70.98,-0.2514,-0.0293,0.2221,0.131198,36.552,-458.915314,-458.904748,-458.903804,-458.951803,9
102072,OCC(C=O)C(O)C#N,4.8059,65.61,-0.2659,-0.0423,0.2236,0.121041,34.47,-475.020446,-475.010329,-475.009385,-475.056323,9
102073,CC(C=O)C(CO)C=O,5.4451,73.26,-0.2416,-0.0337,0.2079,0.154924,36.494,-460.171453,-460.160845,-460.1599,-460.208055,9
102074,CCC(C=O)C(C)C=O,4.262,80.18,-0.2497,-0.035,0.2147,0.177855,38.096,-424.249076,-424.237837,-424.236893,-424.287663,9
102075,CCC(C=O)C(O)C=O,2.4747,72.97,-0.2595,-0.0406,0.2189,0.155481,35.822,-460.180534,-460.170265,-460.169321,-460.216726,9
102076,CCC(C=O)N(C)C=O,1.7011,77.44,-0.2485,-0.043,0.2054,0.167823,36.486,-440.319939,-440.309294,-440.30835,-440.356659,9
102077,CCN(C=O)C(C)C=O,5.566,77.55,-0.2424,-0.015,0.2274,0.168197,36.337,-440.322159,-440.311875,-440.310931,-440.357739,9
102078,CN(C=O)C(CO)C=O,5.1507,70.15,-0.247,-0.0402,0.2069,0.14468,34.967,-476.237161,-476.226907,-476.225962,-476.273227,9
102079,CNC(C=O)C(O)C=O,2.8958,70.57,-0.2302,-0.0427,0.1875,0.14412,35.043,-476.220383,-476.210263,-476.209319,-476.256044,9
102080,COC(C=O)C(C)C=O,3.817,73.61,-0.239,-0.0378,0.2013,0.154259,36.301,-460.165547,-460.154877,-460.153933,-460.201901,9
102081,COC(C=O)C(O)C=O,2.7891,66.75,-0.2522,-0.0525,0.1998,0.130895,34.476,-496.093038,-496.082825,-496.081881,-496.129263,9
102082,OCC(C=O)C(O)C=O,1.9215,65.73,-0.2571,-0.0418,0.2153,0.132197,34.506,-496.1025,-496.092561,-496.091617,-496.138089,9
102083,CC1(CC1)C(CO)C=O,3.8526,78.93,-0.2385,-0.0179,0.2206,0.179599,37.415,-424.215752,-424.205389,-424.204444,-424.251591,9
102084,CC1(CN1)C(CO)C=O,2.0426,74.95,-0.2442,-0.0233,0.2209,0.168678,36.354,-440.260334,-440.250243,-440.249299,-440.29564,9
102085,CC1(CO1)C(CO)C=O,1.453,71.2,-0.2496,-0.0295,0.2202,0.155672,35.759,-460.143329,-460.133254,-460.13231,-460.178766,9
102086,CCC(C=O)C1(C)CC1,2.6939,86.04,-0.2392,-0.02,0.2191,0.203046,38.724,-388.295279,-388.284634,-388.283689,-388.331612,9
102087,CCC(C=O)C1(C)CN1,1.3828,82.71,-0.2412,-0.029,0.2122,0.191689,37.85,-404.334227,-404.323759,-404.322815,-404.37028,9
102088,CCC(C=O)C1(C)CO1,2.3419,78.96,-0.245,-0.0243,0.2208,0.178913,37.147,-424.220265,-424.209829,-424.208885,-424.256629,9
102089,CCC(C=O)C1(O)CC1,1.5502,79.17,-0.2429,-0.0252,0.2177,0.178963,37.739,-424.221022,-424.210535,-424.209591,-424.257451,9
102090,CCN(C=O)C1(CC1)C,3.5649,83.02,-0.2381,0.0315,0.2696,0.192806,37.317,-404.364427,-404.35438,-404.353436,-404.39949,9
102091,COC(C=O)C1(C)CC1,1.8134,79.57,-0.2396,-0.031,0.2087,0.178833,37.203,-424.210423,-424.199992,-424.199048,-424.246348,9
102092,COC(C=O)C1(C)CN1,2.3288,76.79,-0.2425,-0.0363,0.2062,0.168089,36.085,-440.254999,-440.244861,-440.243917,-440.290391,9
102093,COC(C=O)C1(C)CO1,2.772,72.21,-0.2483,-0.0322,0.2162,0.154974,35.482,-460.13543,-460.12539,-460.124446,-460.170684,9
102094,COC(C=O)C1(O)CC1,2.7873,72.69,-0.2387,-0.0319,0.2068,0.155219,35.912,-460.136881,-460.126756,-460.125811,-460.172716,9
102095,OCC(C=O)C1(O)CC1,2.4608,71.62,-0.2479,-0.0327,0.2152,0.156558,35.577,-460.147544,-460.137771,-460.136827,-460.182571,9
102096,CC1CC1C(CO)C=O,4.0262,79.97,-0.2375,-0.0121,0.2254,0.17983,37.128,-424.215894,-424.205456,-424.204511,-424.252112,9
102097,CC1CN1C(CO)C=O,4.1912,76.22,-0.2476,-0.0273,0.2203,0.16824,35.772,-440.25376,-440.243692,-440.242748,-440.289769,9
102098,CC1NC1C(CO)C=O,4.8816,76.17,-0.2374,-0.0083,0.2291,0.168739,36.139,-440.257095,-440.246975,-440.246031,-440.292584,9
102099,CC1OC1C(CO)C=O,4.032,72.43,-0.2483,-0.0179,0.2304,0.155834,35.433,-460.140669,-460.130608,-460.129664,-460.176222,9
102100,CCC(C=O)C1CC1C,2.5989,86.73,-0.2405,-0.017,0.2235,0.203164,38.486,-388.295766,-388.284996,-388.284051,-388.332529,9
102101,CCC(C=O)C1CC1O,3.2178,79.24,-0.2454,-0.0408,0.2046,0.180462,36.326,-424.2229,-424.213028,-424.212083,-424.257889,9
102102,CCC(C=O)C1CN1C,2.5915,83.43,-0.2298,-0.0238,0.206,0.191411,37.476,-404.326198,-404.315619,-404.314674,-404.362748,9
102103,CCC(C=O)C1NC1C,2.922,83.4,-0.2454,-0.021,0.2243,0.191779,37.652,-404.338799,-404.328104,-404.32716,-404.376048,9
102104,CCC(C=O)C1OC1C,1.2573,79.77,-0.2488,-0.0286,0.2201,0.178939,36.942,-424.221744,-424.21113,-424.210185,-424.258945,9
102105,CCC(C=O)N1CC1C,2.4964,83.43,-0.2357,-0.0223,0.2134,0.191271,37.588,-404.329727,-404.319211,-404.318267,-404.366022,9
102106,CCN(C=O)C1CC1C,3.6451,83.77,-0.2343,0.0294,0.2637,0.193124,36.931,-404.362176,-404.352047,-404.351103,-404.39775,9
102107,CCN(C=O)C1CC1O,2.414,76.32,-0.2339,0.0231,0.257,0.16917,35.944,-440.283538,-440.273522,-440.272578,-440.319077,9
102108,CN1CC1C(CO)C=O,3.0568,77.13,-0.2306,-0.0199,0.2107,0.168002,36.138,-440.246334,-440.236047,-440.235102,-440.282494,9
102109,COC(C=O)C1CC1C,1.9776,80.5,-0.2393,-0.0295,0.2098,0.179365,36.734,-424.208322,-424.197912,-424.196968,-424.244609,9
102110,COC(C=O)C1CC1O,2.9833,73.6,-0.2367,-0.0253,0.2114,0.155444,35.637,-460.129651,-460.119356,-460.118412,-460.166564,9
102111,COC(C=O)C1CN1C,2.3986,76.94,-0.2318,-0.037,0.1948,0.16736,35.883,-440.237491,-440.227193,-440.226249,-440.273573,9
102112,COC(C=O)C1NC1C,2.8824,76.5,-0.2361,-0.0207,0.2154,0.168007,35.949,-440.247015,-440.236738,-440.235794,-440.28297,9
102113,COC(C=O)C1OC1C,3.0302,73.44,-0.2471,-0.0366,0.2106,0.154994,35.186,-460.131348,-460.121116,-460.120172,-460.167708,9
102114,OCC(C=O)C1CC1O,2.4875,71.8,-0.2459,-0.0405,0.2054,0.157167,34.96,-460.144715,-460.135108,-460.134163,-460.179585,9
102115,CCC(C=O)C1CCC1,2.7395,86.82,-0.2425,-0.0185,0.224,0.20421,36.82,-388.297047,-388.286791,-388.285847,-388.333451,9
102116,CCC(C=O)C1CCO1,1.9511,78.66,-0.242,-0.0252,0.2168,0.180616,34.975,-424.219459,-424.209534,-424.20859,-424.255399,9
102117,CCC(C=O)C1COC1,3.124,78.99,-0.2482,-0.0293,0.2189,0.180512,34.941,-424.213794,-424.203697,-424.202753,-424.250598,9
102118,CCN(C=O)C1CCC1,3.737,84.49,-0.2352,0.0285,0.2637,0.194548,35.285,-404.365578,-404.355999,-404.355055,-404.400522,9
102119,CCN(C=O)C1COC1,4.9264,76.12,-0.2386,0.0175,0.2561,0.170692,33.514,-440.280711,-440.271301,-440.270356,-440.315759,9
102120,COC(C=O)C1CCC1,1.8062,80.22,-0.2406,-0.03,0.2106,0.180183,35.233,-424.21079,-424.200776,-424.199832,-424.246861,9
102121,COC(C=O)C1CCO1,1.9426,72.04,-0.2429,-0.0311,0.2117,0.156575,33.375,-460.131848,-460.122214,-460.12127,-460.167255,9
102122,COC(C=O)C1COC1,2.5895,72.42,-0.2462,-0.0396,0.2066,0.156657,33.289,-460.127925,-460.118194,-460.11725,-460.163809,9
102123,OCC(C=O)C1CCC1,3.9345,79.78,-0.2406,-0.0147,0.2259,0.180887,35.473,-424.217163,-424.207217,-424.206273,-424.252965,9
102124,OCC(C=O)C1CCO1,2.7915,71.52,-0.2424,-0.0205,0.2218,0.157251,33.658,-460.140437,-460.13077,-460.129825,-460.176041,9
102125,OCC(C=O)C1COC1,3.9134,71.42,-0.2448,-0.0274,0.2173,0.157128,33.602,-460.135688,-460.125923,-460.124979,-460.171562,9
102126,OCC(C=O)N1CCC1,3.8932,76.18,-0.2417,-0.0291,0.2126,0.169727,33.925,-440.25588,-440.246353,-440.245409,-440.291418,9
102127,CCC([NH+]=CN)C([O-])=O,2.7748,71.59,-0.2402,0.0172,0.2574,0.160321,33.665,-456.388451,-456.379312,-456.378368,-456.422888,9
102128,CCN(C=NC)C(=O)C,2.2747,86.09,-0.2374,-0.0091,0.2284,0.180612,37.665,-420.449692,-420.439082,-420.438138,-420.48548,9
102129,CCN(C=NC)C(=O)N,2.9801,82.28,-0.2324,0.0123,0.2446,0.170031,37.347,-436.51415,-436.503703,-436.502759,-436.5499,9
102130,NC=[NH+]C(CO)C([O-])=O,2.1345,79.33,-0.1538,-0.0017,0.1521,0.131484,37.389,-492.272024,-492.260567,-492.259623,-492.31135,9
102131,CC#CC(CO)CC#C,2.0563,87.75,-0.2438,0.033,0.2768,0.155617,38.06,-385.830578,-385.819607,-385.818663,-385.869015,9
102132,CC#CC(CO)CC#N,4.705,82.25,-0.2572,0.015,0.2722,0.14529,36.065,-401.938021,-401.927375,-401.926431,-401.976204,9
102133,CCC(CC#C)C#CC,0.8619,94.61,-0.2452,0.0445,0.2897,0.178728,39.668,-349.908429,-349.897007,-349.896063,-349.947144,9
102134,CCC(CC#N)C#CC,4.3693,89.16,-0.26,0.0258,0.2858,0.168482,37.57,-366.016963,-366.00591,-366.004966,-366.055389,9
102135,CNC(CC#N)C#CC,5.4364,85.44,-0.2377,0.0285,0.2662,0.157472,36.842,-382.049551,-382.038654,-382.03771,-382.087336,9
102136,COC(CC#C)C#CC,2.0118,87.72,-0.2509,0.0356,0.2865,0.154702,38.013,-385.820208,-385.809036,-385.808092,-385.858308,9
102137,COC(CC#N)C#CC,5.3669,82.44,-0.2681,0.0191,0.2872,0.144499,35.907,-401.928784,-401.917991,-401.917046,-401.96665,9
102138,CC(=O)C(CO)CC#C,2.6013,77.89,-0.2534,-0.0256,0.2278,0.155535,37.25,-423.009732,-422.999256,-422.998311,-423.046313,9
102139,CC(=O)C(CO)CC#N,3.352,73.23,-0.2626,-0.0363,0.2263,0.144977,35.427,-439.117143,-439.106939,-439.105994,-439.15321,9
102140,CCC(CC#C)C(C)=O,2.2282,85.17,-0.2442,-0.0185,0.2256,0.178345,39.106,-387.086172,-387.075091,-387.074147,-387.123981,9
102141,CCC(CC#C)C(N)=O,3.4254,80.84,-0.2453,0.0254,0.2706,0.168268,38.733,-403.158014,-403.147111,-403.146167,-403.194712,9
102142,CCC(CC#N)C(C)=O,3.6596,79.99,-0.2602,-0.0327,0.2275,0.168205,36.971,-403.194415,-403.183776,-403.182832,-403.231103,9
102143,CCC(CC#N)C(N)=O,4.9334,75.65,-0.2615,0.0112,0.2728,0.158036,36.615,-419.267049,-419.256538,-419.255594,-419.303558,9
102144,CCN(CC#C)C(=O)C,3.1924,82.17,-0.2405,0.0264,0.2669,0.167807,37.8,-403.145508,-403.13476,-403.133816,-403.182915,9
102145,CCN(CC#C)C(=O)N,3.7856,78.75,-0.2389,0.0403,0.2792,0.15757,37.24,-419.208638,-419.198291,-419.197347,-419.244755,9
102146,CCN(CC#N)C(=O)C,3.5379,77.27,-0.258,0.0076,0.2657,0.157401,35.833,-419.251124,-419.240731,-419.239787,-419.288201,9
102147,CCN(CC#N)C(=O)N,2.3901,73.52,-0.255,0.0096,0.2646,0.147284,35.049,-435.315303,-435.305318,-435.304374,-435.351478,9
102148,C[NH2+]C(CC#C)C([O-])=O,4.6931,74.01,-0.2524,0.0083,0.2607,0.145997,35.031,-439.080188,-439.070359,-439.069414,-439.115586,9
102149,CNC(CC#N)C(C)=O,3.1079,76.92,-0.2358,-0.0295,0.2062,0.156561,36.619,-419.230342,-419.219559,-419.218615,-419.268274,9
102150,CNC(CC#N)C(N)=O,4.8654,73.4,-0.2402,0.0139,0.2541,0.147216,35.511,-435.306936,-435.296873,-435.295929,-435.34295,9
102151,C[NH2+]C(CC#N)C([O-])=O,3.1018,68.89,-0.261,-0.003,0.258,0.135566,33.149,-455.186374,-455.176876,-455.175932,-455.221755,9
102152,COC(CC#C)C(C)=O,2.624,78.25,-0.2396,-0.0204,0.2192,0.154371,37.468,-422.998202,-422.987451,-422.986506,-423.034767,9
102153,COC(CC#C)C(N)=O,3.1975,74.96,-0.24,0.0207,0.2606,0.144703,36.604,-439.072045,-439.061839,-439.060895,-439.107665,9
102154,COC(CC#N)C(C)=O,3.7455,73.57,-0.2541,-0.0376,0.2165,0.143991,35.472,-439.104337,-439.093889,-439.092945,-439.140832,9
102155,COC(CC#N)C(N)=O,1.7701,69.7,-0.2542,0.0063,0.2605,0.134237,34.716,-455.179619,-455.169673,-455.168729,-455.215199,9
102156,NC(=O)C(CO)CC#C,4.2964,74.52,-0.2526,0.0131,0.2657,0.145957,36.176,-439.086224,-439.076355,-439.075411,-439.121546,9
102157,NC(=O)C(CO)CC#N,4.358,69.3,-0.2637,0.0039,0.2676,0.134738,35.093,-455.189923,-455.179846,-455.178902,-455.225908,9
102158,[NH3+]CC(CC#C)C([O-])=O,6.3178,73.93,-0.2492,0.0231,0.2723,0.146588,35.0,-439.084585,-439.07498,-439.074036,-439.119567,9
102159,[NH3+]CC(CC#N)C([O-])=O,8.675,69.07,-0.2668,0.0095,0.2763,0.136387,32.844,-455.192915,-455.183707,-455.182763,-455.227682,9
102160,CC(C)C(CO)CC#C,1.9332,87.59,-0.2523,0.0585,0.3108,0.202435,41.441,-388.258668,-388.247331,-388.246386,-388.295175,9
102161,CC(C)C(CO)CC#N,5.211,82.46,-0.2816,0.0398,0.3213,0.192292,39.285,-404.368278,-404.357323,-404.356379,-404.404646,9
102162,CC(O)C(CO)CC#C,3.4601,80.27,-0.2476,0.0464,0.294,0.179549,39.698,-424.187765,-424.176992,-424.176048,-424.223527,9
102163,CC(O)C(CO)CC#N,4.0298,75.78,-0.2678,0.027,0.2947,0.168817,37.852,-440.295711,-440.285137,-440.284192,-440.331964,9
102164,CCC(CC#C)C(C)C,0.7393,94.76,-0.2565,0.0565,0.313,0.225957,42.635,-352.334583,-352.32305,-352.322106,-352.371504,9
102165,CCC(CC#C)C(C)O,2.015,88.1,-0.2529,0.0613,0.3142,0.202069,41.616,-388.264447,-388.252997,-388.252052,-388.301402,9
102166,CCC(CC#N)C(C)C,4.0443,89.27,-0.3019,0.0339,0.3358,0.21585,40.512,-368.443183,-368.432069,-368.431125,-368.479507,9
102167,CCC(CC#N)C(C)O,3.1755,82.52,-0.2685,0.0298,0.2984,0.19219,39.354,-404.371079,-404.36017,-404.359226,-404.407344,9
102168,CCN(CC#N)C(C)C,4.3409,86.97,-0.2268,0.0298,0.2566,0.203387,39.976,-384.475443,-384.46422,-384.463276,-384.51261,9
102169,CN(C)C(CO)CC#N,5.7197,79.65,-0.2137,0.0445,0.2582,0.180352,38.342,-420.3975,-420.386593,-420.385649,-420.434196,9
102170,COC(CC#C)C(C)C,0.5393,88.46,-0.2412,0.0496,0.2908,0.201717,41.168,-388.254325,-388.242871,-388.241926,-388.291311,9
102171,COC(CC#C)C(C)O,1.6407,81.37,-0.2402,0.0544,0.2947,0.177916,40.109,-424.181655,-424.170386,-424.169442,-424.218667,9
102172,COC(CC#N)C(C)C,3.7422,83.17,-0.2601,0.0342,0.2943,0.191396,39.153,-404.363198,-404.35207,-404.351126,-404.400022,9
102173,COC(CC#N)C(C)O,3.491,76.34,-0.263,0.0352,0.2981,0.167827,37.904,-440.291044,-440.280203,-440.279259,-440.327863,9
102174,CCC(CC#C)C1CC1,0.7717,91.77,-0.2551,0.0573,0.3124,0.203677,38.978,-351.115809,-351.105365,-351.104421,-351.151494,9
102175,CCC(CC#C)C1CO1,1.8368,84.52,-0.2601,0.0535,0.3136,0.179758,37.216,-387.039051,-387.028813,-387.027868,-387.074765,9
102176,CCC(CC#C)N1CC1,0.9267,88.46,-0.232,0.0524,0.2844,0.191985,37.962,-367.149891,-367.139691,-367.138746,-367.185193,9
102177,CCC(CC#N)C1CC1,4.1686,86.6,-0.2892,0.0376,0.3269,0.193531,36.827,-367.225124,-367.215062,-367.214118,-367.260628,9
102178,CCC(CC#N)C1CN1,2.6094,82.97,-0.2552,0.0275,0.2827,0.182467,35.794,-383.259819,-383.249845,-383.248901,-383.295815,9
102179,CCC(CC#N)C1CO1,4.2453,79.37,-0.2816,0.0336,0.3152,0.169571,35.08,-403.147838,-403.13797,-403.137026,-403.183425,9
102180,CCC(CC#N)N1CC1,3.6664,83.35,-0.245,0.0336,0.2786,0.18185,35.801,-383.259486,-383.249669,-383.248725,-383.294582,9
102181,CCN(CC#N)C1CC1,4.1143,83.61,-0.2387,0.0255,0.2642,0.181694,35.878,-383.252726,-383.242895,-383.241951,-383.287958,9
102182,CNC(CC#N)C1CN1,4.0576,79.58,-0.2323,0.0381,0.2704,0.171208,35.207,-399.297314,-399.287408,-399.286463,-399.333203,9
102183,CNC(CC#N)C1CO1,5.1159,75.99,-0.2351,0.0385,0.2736,0.158316,34.54,-419.179495,-419.169609,-419.168665,-419.215606,9
102184,COC(CC#C)C1CC1,0.9193,85.0,-0.2419,0.0518,0.2937,0.179717,37.371,-387.03105,-387.020697,-387.019753,-387.067128,9
102185,COC(CC#C)C1CN1,1.8676,80.93,-0.244,0.0491,0.2931,0.168581,36.311,-403.071236,-403.061155,-403.060211,-403.106743,9
102186,COC(CC#C)C1CO1,2.1706,77.65,-0.2553,0.0547,0.3099,0.155504,35.712,-422.952503,-422.942346,-422.941402,-422.988562,9
102187,COC(CC#N)C1CC1,3.5061,79.88,-0.2642,0.0326,0.2968,0.169528,35.24,-403.140326,-403.130344,-403.1294,-403.176239,9
102188,COC(CC#N)C1CN1,3.8671,76.34,-0.263,0.034,0.297,0.158381,34.205,-419.178957,-419.169235,-419.168291,-419.214384,9
102189,COC(CC#N)C1CO1,4.7827,72.69,-0.2727,0.0342,0.3069,0.14538,33.563,-439.061212,-439.051458,-439.050514,-439.097017,9
102190,OCC(CC#C)C1CC1,1.9789,84.93,-0.2499,0.0424,0.2923,0.180541,37.371,-387.039476,-387.029423,-387.028479,-387.07481,9
102191,OCC(CC#C)C1CO1,0.869,77.67,-0.2578,0.0386,0.2964,0.156671,35.569,-422.961055,-422.951254,-422.950309,-422.996302,9
102192,OCC(CC#C)N1CC1,2.2103,81.12,-0.2466,0.0512,0.2978,0.169048,36.084,-403.076278,-403.066534,-403.06559,-403.111277,9
102193,OCC(CC#N)C1CC1,4.5159,79.67,-0.2644,0.0251,0.2895,0.170308,35.326,-403.147498,-403.137787,-403.136843,-403.182675,9
102194,OCC(CC#N)C1CN1,4.2972,75.58,-0.2496,0.0268,0.2764,0.158943,34.589,-419.180346,-419.170607,-419.169663,-419.21567,9
102195,OCC(CC#N)C1CO1,3.9886,71.99,-0.2744,0.0323,0.3066,0.146389,33.706,-439.067103,-439.057528,-439.056583,-439.10225,9
102196,OCC(CC#N)N1CC1,2.7898,76.03,-0.2518,0.0308,0.2826,0.158538,34.426,-419.182257,-419.17269,-419.171745,-419.217304,9
102197,CCC(CC#C)CC#C,0.3067,90.15,-0.2588,0.0379,0.2967,0.178705,39.531,-349.894797,-349.883883,-349.882939,-349.932869,9
102198,CCC(CC#C)CC#N,3.5719,84.9,-0.2735,0.021,0.2946,0.168573,37.367,-366.003192,-365.992694,-365.99175,-366.040068,9
102199,CCC(CC#N)CC#N,3.2857,79.67,-0.3288,0.0044,0.3332,0.158318,35.285,-382.110237,-382.100096,-382.099152,-382.14697,9
102200,CCN(CC#C)CC#N,3.9083,82.06,-0.2362,0.0086,0.2448,0.156538,36.536,-382.027634,-382.017295,-382.016351,-382.063935,9
102201,CCN(CC#N)CC#N,3.9977,76.86,-0.2555,-0.0089,0.2466,0.146253,34.498,-398.133306,-398.123319,-398.122375,-398.169441,9
102202,CNC(CC#N)CC#N,3.6383,76.67,-0.2489,0.0045,0.2534,0.14706,34.76,-398.1461,-398.136066,-398.135122,-398.182131,9
102203,COC(CC#C)CC#C,0.8542,83.38,-0.2429,0.0362,0.2792,0.154433,38.127,-385.810181,-385.799343,-385.798399,-385.847051,9
102204,COC(CC#C)CC#N,3.419,78.29,-0.2602,0.0193,0.2795,0.144252,35.98,-401.918563,-401.908096,-401.907152,-401.955368,9
102205,COC(CC#N)CC#N,2.92,73.2,-0.2808,0.0025,0.2833,0.133993,33.901,-418.025543,-418.015419,-418.014475,-418.062462,9
102206,C#CCC(CC#C)CO,2.1096,83.83,-0.2563,0.0268,0.2831,0.155598,37.942,-385.818589,-385.808195,-385.807251,-385.854273,9
102207,OCC(CC#C)CC#N,5.0457,78.59,-0.2698,0.011,0.2807,0.145353,35.818,-401.925958,-401.915929,-401.914985,-401.961513,9
102208,C(C#N)C(CC#N)CO,4.6536,73.25,-0.2847,-0.0053,0.2794,0.135061,33.825,-418.031785,-418.022092,-418.021148,-418.067146,9
102209,CC#CCC(CO)C#C,1.3437,87.28,-0.249,0.0364,0.2854,0.155659,38.073,-385.830886,-385.819869,-385.818925,-385.868917,9
102210,CC#CCC(CO)C#N,3.1222,80.97,-0.2582,0.0247,0.2829,0.145187,36.127,-401.937225,-401.926472,-401.925528,-401.975368,9
102211,CCC(CC#CC)C#C,0.8573,94.51,-0.2452,0.045,0.2902,0.178784,39.641,-349.908447,-349.897048,-349.896104,-349.946773,9
102212,CCC(CC#CC)C#N,3.6542,88.32,-0.2537,0.0357,0.2894,0.16838,37.609,-366.016179,-366.005055,-366.004111,-366.055054,9
102213,CNC(CC#CC)C#N,4.9567,85.88,-0.2421,0.0201,0.2622,0.157289,36.78,-382.05071,-382.039855,-382.038911,-382.088273,9
102214,COC(CC#CC)C#C,0.929,87.61,-0.243,0.0326,0.2756,0.154681,37.96,-385.819472,-385.80827,-385.807326,-385.858388,9
102215,COC(CC#CC)C#N,3.7389,82.2,-0.2563,0.0133,0.2696,0.144276,36.022,-401.925996,-401.915103,-401.914159,-401.964853,9
102216,CC#CCC(CO)C=O,3.3955,81.24,-0.2501,-0.0359,0.2142,0.155955,36.507,-423.010683,-422.999915,-422.998971,-423.04851,9
102217,CCC(CC#CC)C=O,2.3681,88.45,-0.2433,-0.0192,0.2241,0.178433,38.603,-387.085416,-387.073896,-387.072952,-387.124997,9
102218,CCN(CC#CC)C=O,3.9964,86.12,-0.2424,0.0274,0.2698,0.168559,37.013,-403.152463,-403.141506,-403.140562,-403.190861,9
102219,COC(CC#CC)C=O,2.995,81.71,-0.2391,-0.0322,0.2069,0.154449,36.941,-422.998609,-422.987404,-422.98646,-423.037507,9
102220,CCC(=NC)NC(=O)C,1.4677,86.07,-0.2393,-0.0071,0.2323,0.180356,38.167,-420.455451,-420.444352,-420.443408,-420.493029,9
102221,CCC(=NC)NC(=O)N,4.0314,80.71,-0.2375,0.0054,0.2429,0.169927,37.556,-436.526009,-436.51529,-436.514345,-436.563004,9
102222,CC(=O)NC(=NC)CO,3.0348,79.53,-0.2402,-0.0213,0.2189,0.157466,36.009,-456.379989,-456.369479,-456.368535,-456.417669,9
102223,CN=C(CO)NC(=O)N,4.3342,73.41,-0.2392,0.0006,0.2397,0.146638,35.997,-472.44822,-472.437981,-472.437037,-472.484116,9
102224,CNC(CC([O-])=O)=[NH+]C,1.2536,74.78,-0.1906,0.0463,0.2369,0.155463,38.668,-456.39092,-456.378998,-456.378054,-456.431127,9
102225,CC(=O)NC(=NC)NC,0.7741,82.14,-0.2145,-0.0015,0.213,0.169515,37.277,-436.507785,-436.49682,-436.495876,-436.545631,9
102226,CC(=O)NC(=NC)OC,2.6508,78.07,-0.2377,-0.003,0.2347,0.15647,36.565,-456.376523,-456.365628,-456.364684,-456.413784,9
102227,CN=C(NC(=O)N)OC,1.7285,74.07,-0.2394,0.0106,0.25,0.146299,36.052,-472.43754,-472.427211,-472.426267,-472.473404,9
102228,CC(=N)OC(CN)C#N,4.5139,74.36,-0.2628,0.0061,0.2689,0.146321,35.499,-435.274627,-435.264462,-435.263518,-435.310466,9
102229,CC(=N)OC(CO)C#C,2.6089,76.18,-0.2564,0.0168,0.2732,0.144205,36.493,-439.050981,-439.040628,-439.039684,-439.08728,9
102230,CC(=N)OC(CO)C#N,4.2065,70.65,-0.2864,0.0022,0.2886,0.133646,34.475,-455.152494,-455.142549,-455.141605,-455.188209,9
102231,CC(=O)CC(CO)C#C,4.286,78.82,-0.2464,-0.0351,0.2113,0.155593,36.957,-423.011799,-423.001457,-423.000513,-423.047856,9
102232,CC(=O)CC(CO)C#N,4.8995,72.76,-0.2649,-0.0287,0.2362,0.144554,35.634,-439.117789,-439.107362,-439.106417,-439.154704,9
102233,CC(=O)NC(CN)C#N,5.0843,74.32,-0.2544,0.0055,0.2599,0.146384,35.957,-435.303859,-435.293319,-435.292374,-435.341026,9
102234,CC(=O)NC(CO)C#C,2.7335,75.93,-0.2475,0.024,0.2715,0.14473,36.614,-439.080241,-439.069752,-439.068808,-439.117265,9
102235,CC(=O)NC(CO)C#N,3.2784,70.77,-0.2645,0.0073,0.2718,0.134124,34.755,-455.186737,-455.176522,-455.175578,-455.223709,9
102236,CC(=O)OC(CN)C#N,4.9819,70.03,-0.2611,-0.0037,0.2573,0.133952,34.612,-455.182529,-455.172297,-455.171353,-455.219323,9
102237,CC(=O)OC(CO)C#C,1.5186,71.74,-0.2682,0.0028,0.2711,0.131767,35.543,-458.955671,-458.945307,-458.944363,-458.99346,9
102238,CC(=O)OC(CO)C#N,4.337,66.84,-0.2931,-0.0148,0.2783,0.12129,33.56,-475.060631,-475.050617,-475.049673,-475.097848,9
102239,CCC(CC(C)=O)C#C,2.659,84.91,-0.2456,-0.0112,0.2344,0.178133,39.145,-387.08766,-387.076591,-387.075647,-387.124856,9
102240,CCC(CC(C)=O)C#N,4.9708,79.91,-0.2598,-0.024,0.2358,0.167893,37.054,-403.196591,-403.185868,-403.184924,-403.233704,9
102241,CCC(CC(N)=O)C#C,3.3408,81.56,-0.2405,0.0269,0.2674,0.168691,38.199,-403.158958,-403.148364,-403.14742,-403.196299,9
102242,CCC(CC(N)=O)C#N,2.4453,76.13,-0.2547,0.0122,0.2669,0.158388,36.179,-419.26759500000003,-419.257282,-419.256338,-419.304517,9
102243,CCC(NC(C)=O)C#C,3.149,83.11,-0.246,0.0242,0.2702,0.167479,38.57,-403.156578,-403.145504,-403.14456,-403.194365,9
102244,CCC(NC(C)=O)C#N,3.99,77.84,-0.2646,0.0073,0.2718,0.1572,36.516,-419.263579,-419.252891,-419.251947,-419.300989,9
102245,CCC(NC(N)=O)C#C,3.3842,79.08,-0.247,0.0377,0.2847,0.157024,38.29,-419.217986,-419.207243,-419.206299,-419.254827,9
102246,CCC(NC(N)=O)C#N,5.0413,73.95,-0.2697,0.0199,0.2896,0.146995,35.975,-435.325407,-435.315207,-435.314263,-435.361719,9
102247,CCC(OC(C)=N)C#C,1.4176,82.93,-0.2589,0.0293,0.2882,0.167425,38.058,-403.130558,-403.119827,-403.118883,-403.167153,9
102248,CCC(OC(C)=N)C#N,4.5044,77.82,-0.28,0.0133,0.2933,0.157117,36.006,-419.237661,-419.227299,-419.226355,-419.274007,9
102249,CCC(OC(C)=O)C#C,1.906,78.66,-0.2693,0.0129,0.2821,0.154965,37.183,-423.03564,-423.024906,-423.023962,-423.073027,9
102250,CCC(OC(C)=O)C#N,4.31,73.63,-0.2897,-0.0048,0.2849,0.1446,35.146,-439.14131,-439.130917,-439.129973,-439.178789,9
102251,CCC(OC(N)=O)C#C,2.3152,74.91,-0.2663,0.0317,0.298,0.144761,36.753,-439.100163,-439.089818,-439.088874,-439.136771,9
102252,CCC(OC(N)=O)C#N,4.1372,69.9,-0.2888,0.013,0.3018,0.134309,34.786,-455.206488,-455.196431,-455.195487,-455.243316,9
102253,CNC(CC(C)=O)C#N,3.6339,77.41,-0.241,-0.0356,0.2054,0.156737,36.251,-419.231792,-419.22126,-419.220315,-419.268425,9
102254,CNC(CC(N)=O)C#N,4.7026,73.81,-0.2355,0.0055,0.241,0.146778,35.756,-435.304155,-435.293894,-435.29295,-435.340361,9
102255,C[NH2+]C(CC([O-])=O)C#C,6.0206,75.34,-0.2515,0.0135,0.265,0.14625,34.73,-439.080809,-439.071178,-439.070234,-439.115746,9
102256,COC(CC(C)=O)C#C,1.8317,79.01,-0.2458,-0.0134,0.2324,0.154196,37.462,-423.001054,-422.990227,-422.989283,-423.038277,9
102257,COC(CC(C)=O)C#N,2.9682,73.95,-0.2637,-0.0275,0.2362,0.143802,35.492,-439.107947,-439.097446,-439.096501,-439.144843,9
102258,COC(CC(N)=O)C#C,4.1183,75.49,-0.2392,0.0193,0.2584,0.144699,36.64,-439.073763,-439.063417,-439.062473,-439.110069,9
102259,COC(CC(N)=O)C#N,4.0797,70.23,-0.264,0.0121,0.2761,0.133881,35.009,-455.179761,-455.169513,-455.168569,-455.216229,9
102260,NC(=O)CC(CO)C#C,5.3345,75.32,-0.2414,0.0056,0.247,0.145748,36.276,-439.084926,-439.074842,-439.073897,-439.121096,9
102261,NC(=O)CC(CO)C#N,4.9205,69.19,-0.2659,0.0094,0.2753,0.13468,35.098,-455.189148,-455.178994,-455.178049,-455.225853,9
102262,NC(=O)NC(CO)C#C,2.7966,71.85,-0.2453,0.0461,0.2914,0.134103,36.439,-455.138844,-455.128633,-455.127689,-455.174906,9
102263,NC(=O)NC(CO)C#N,4.4173,66.36,-0.2666,0.0195,0.2861,0.123935,34.251,-471.248378,-471.238634,-471.23769,-471.28431,9
102264,NC(=O)OC(CO)C#C,2.726,67.89,-0.2633,0.0257,0.289,0.121635,35.103,-475.02045,-475.010531,-475.009587,-475.056501,9
102265,NC(=O)OC(CO)C#N,4.5955,62.95,-0.2881,0.0069,0.2951,0.111206,33.1,-491.125822,-491.116232,-491.115288,-491.161879,9
102266,[NH3+]CC(CC([O-])=O)C#C,6.608,74.72,-0.242,0.026,0.2681,0.146831,34.794,-439.084422,-439.074841,-439.073897,-439.119454,9
102267,[NH3+]CC(CC([O-])=O)C#N,6.5731,69.6,-0.2573,0.0095,0.2668,0.13652,32.791,-455.19061,-455.181373,-455.180428,-455.225456,9
102268,NCC(NC(N)=O)C#N,6.4358,70.04,-0.2587,0.0299,0.2886,0.13691,34.83,-451.366735,-451.356987,-451.356043,-451.401935,9
102269,NCC(OC(N)=O)C#N,5.051,66.25,-0.2575,0.0118,0.2692,0.12381,34.152,-471.247237,-471.23742,-471.236476,-471.283274,9
102270,CC(=N)OC(CO)C=O,2.933,70.23,-0.2611,-0.043,0.2182,0.144118,35.331,-476.22794,-476.217694,-476.21675,-476.264252,9
102271,CC(=O)CC(CO)C=O,2.7549,72.63,-0.2467,-0.0275,0.2192,0.155048,36.449,-460.189045,-460.178458,-460.177514,-460.225818,9
102272,CC(=O)NC(CO)C=O,1.0412,69.87,-0.2568,-0.0391,0.2177,0.144791,35.272,-476.262508,-476.252212,-476.251268,-476.298994,9
102273,CC(=O)OC(CO)C=O,2.4846,65.83,-0.2622,-0.0314,0.2308,0.131817,34.303,-496.137435,-496.127288,-496.126344,-496.173721,9
102274,CCC(CC(C)=O)C=O,5.0579,80.8,-0.2392,-0.0223,0.2169,0.178051,38.011,-424.265646,-424.254678,-424.253734,-424.302736,9
102275,CCC(CC(N)=O)C=O,6.0998,77.35,-0.2336,-0.003,0.2306,0.167917,37.664,-440.337373,-440.326516,-440.325571,-440.374361,9
102276,CCC(NC(C)=O)C=O,1.5844,77.45,-0.2486,-0.0361,0.2125,0.167908,36.934,-440.339229,-440.328482,-440.327538,-440.376377,9
102277,CCC(NC(N)=O)C=O,1.9392,73.58,-0.2521,-0.0333,0.2187,0.157882,36.247,-456.401616,-456.391439,-456.390495,-456.437442,9
102278,CCC(OC(C)=N)C=O,2.2017,77.58,-0.2459,-0.0193,0.2266,0.167497,36.735,-440.311329,-440.300736,-440.299792,-440.347902,9
102279,CCC(OC(C)=O)C=O,3.031,73.27,-0.2581,-0.0284,0.2297,0.155018,35.885,-460.21615,-460.205582,-460.204638,-460.252988,9
102280,CCC(OC(N)=O)C=O,2.601,69.54,-0.2546,-0.0256,0.229,0.144979,35.304,-476.28064,-476.270509,-476.269565,-476.316723,9
102281,CCN(CC(=O)C)C=O,1.9071,77.69,-0.2343,-0.0231,0.2112,0.168399,36.41,-440.332453,-440.321961,-440.321017,-440.369189,9
102282,CCN(CC(=O)N)C=O,2.5158,73.69,-0.2367,0.0078,0.2445,0.158995,35.246,-456.408903,-456.398983,-456.398039,-456.444674,9
102283,CCN(CC([O-])=O)C=[NH2+],6.1344,74.97,-0.2331,0.0049,0.2381,0.159056,34.124,-456.388905,-456.37935,-456.378406,-456.424245,9
102284,C[NH2+]C(CC([O-])=O)C=O,4.2039,70.32,-0.2558,-0.0509,0.2049,0.146313,33.434,-476.260856,-476.251319,-476.250375,-476.296073,9
102285,COC(CC(C)=O)C=O,1.4407,73.57,-0.2462,-0.0314,0.2148,0.153868,36.453,-460.180838,-460.169931,-460.168987,-460.2186,9
102286,COC(CC(N)=O)C=O,4.9187,70.82,-0.2438,-0.0432,0.2006,0.144422,35.643,-476.251619,-476.241199,-476.240255,-476.288812,9
102287,NC(=O)CC(CO)C=O,1.7705,69.0,-0.2424,-0.0412,0.2011,0.145904,35.272,-476.260648,-476.250632,-476.249688,-476.296753,9
102288,NC(=O)NC(CO)C=O,1.6858,66.06,-0.2609,-0.0367,0.2242,0.134739,34.581,-492.325214,-492.315478,-492.314534,-492.360497,9
102289,NC(=O)OC(CO)C=O,2.2246,62.06,-0.2589,-0.0286,0.2303,0.121736,33.766,-512.201761,-512.192016,-512.191072,-512.237415,9
102290,CC(C)CC(CO)C#C,1.5203,88.43,-0.2583,0.0451,0.3033,0.202651,41.108,-388.262182,-388.250929,-388.249985,-388.299073,9
102291,CC(C)CC(CO)C#N,3.2018,82.68,-0.2817,0.0269,0.3085,0.192241,39.147,-404.372056,-404.361062,-404.360118,-404.408914,9
102292,CC(C)NC(CN)C#N,4.569,83.59,-0.2298,0.0338,0.2636,0.193428,39.464,-400.531314,-400.520325,-400.519381,-400.567899,9
102293,CC(C)NC(CO)C#N,3.672,80.16,-0.235,0.028,0.263,0.180838,38.542,-420.408116,-420.397403,-420.396459,-420.444405,9
102294,CC(C)OC(CN)C#N,3.3223,80.05,-0.2503,0.0196,0.2699,0.18054,38.678,-420.412336,-420.401417,-420.400473,-420.449163,9
102295,CC(C)OC(CO)C#C,2.4227,81.54,-0.2566,0.0356,0.2922,0.178346,39.533,-424.182408,-424.171439,-424.170495,-424.21936,9
102296,CC(C)OC(CO)C#N,4.3142,76.32,-0.2817,0.016,0.2977,0.168066,37.561,-440.291041,-440.280396,-440.279452,-440.327657,9
102297,CC(O)CC(CO)C#C,2.8984,81.1,-0.2555,0.0466,0.3021,0.17902,39.97,-424.191001,-424.179951,-424.179007,-424.227547,9
102298,CC(O)CC(CO)C#N,3.515,75.9,-0.2791,0.0296,0.3087,0.168701,37.973,-440.299588,-440.288848,-440.287904,-440.336056,9
102299,CCC(CC(C)C)C#C,0.5381,95.14,-0.2574,0.0561,0.3135,0.225738,42.71,-352.339385,-352.327717,-352.326773,-352.376733,9
102300,CCC(CC(C)C)C#N,3.7524,89.92,-0.3088,0.0358,0.3446,0.215447,40.62,-368.450528,-368.439192,-368.438248,-368.487652,9
102301,CCC(CC(C)O)C#C,2.0712,88.83,-0.2523,0.0566,0.309,0.202085,41.556,-388.266399,-388.254928,-388.253984,-388.303874,9
102302,CCC(CC(C)O)C#N,4.2262,83.04,-0.2715,0.0385,0.31,0.192048,39.295,-404.376123,-404.365158,-404.364214,-404.412597,9
102303,CCC(CN(C)C)C#N,3.7373,87.61,-0.2216,0.0369,0.2585,0.204078,39.404,-384.477204,-384.466078,-384.465133,-384.514677,9
102304,CCC(NC(C)C)C#N,4.7135,87.28,-0.2342,0.0357,0.2699,0.203628,40.448,-384.484801,-384.473501,-384.472557,-384.522205,9
102305,CCC(OC(C)C)C#C,0.8008,88.76,-0.2571,0.0409,0.298,0.201408,41.321,-388.262574,-388.251131,-388.250187,-388.29973,9
102306,CCC(OC(C)C)C#N,3.4478,83.57,-0.2787,0.0222,0.3008,0.191083,39.319,-404.370187,-404.359077,-404.358133,-404.407204,9
102307,CN(C)CC(CO)C#N,3.3762,80.35,-0.227,0.0252,0.2522,0.180863,37.923,-420.398674,-420.387936,-420.386992,-420.435119,9
102308,CNC(CC(C)C)C#N,4.9715,86.76,-0.2361,0.0341,0.2703,0.203959,40.243,-384.477996,-384.46669,-384.465746,-384.515089,9
102309,CNC(CC(C)O)C#N,4.0417,80.29,-0.2415,0.0273,0.2688,0.180866,38.587,-420.408864,-420.397965,-420.397021,-420.445696,9
102310,CNC(CN(C)C)C#N,4.7645,84.81,-0.2291,0.0316,0.2607,0.193047,38.511,-400.514448,-400.503585,-400.502641,-400.550802,9
102311,COC(CC(C)C)C#C,0.7723,89.11,-0.2616,0.038,0.2996,0.201784,40.997,-388.253829,-388.242431,-388.241487,-388.290894,9
102312,COC(CC(C)C)C#N,3.4792,83.88,-0.2847,0.0182,0.3029,0.191433,39.025,-404.361198,-404.350101,-404.349156,-404.39824,9
102313,COC(CC(C)O)C#C,1.0047,82.13,-0.2551,0.0414,0.2965,0.178252,39.854,-424.181338,-424.170189,-424.169245,-424.21793,9
102314,COC(CC(C)O)C#N,3.0935,76.91,-0.2794,0.0197,0.2991,0.167992,37.764,-440.288852,-440.278093,-440.277149,-440.325261,9
102315,COC(CN(C)C)C#N,3.306,80.8,-0.2203,0.019,0.2392,0.179815,38.018,-420.387536,-420.37645,-420.375505,-420.425167,9
102316,CC(C)CC(CO)C=O,3.7466,82.87,-0.2439,-0.0165,0.2274,0.20227,40.208,-425.438459,-425.4271,-425.426156,-425.475572,9
102317,CC(C)OC(CO)C=O,3.7881,76.04,-0.2429,-0.0294,0.2135,0.178241,38.455,-461.362792,-461.351819,-461.350875,-461.400222,9
102318,CC(O)CC(CO)C=O,3.2954,75.49,-0.2436,-0.0213,0.2223,0.179003,38.826,-461.366971,-461.356011,-461.355067,-461.403659,9
102319,CCC(CC(C)C)C=O,2.5392,89.89,-0.2453,-0.0193,0.226,0.225596,41.539,-389.518179,-389.506507,-389.505563,-389.55601,9
102320,CCC(CC(C)O)C=O,3.2147,83.66,-0.2326,-0.0011,0.2314,0.2019,40.441,-425.446122,-425.434712,-425.433768,-425.483405,9
102321,CCC(OC(C)C)C=O,2.1462,83.52,-0.241,-0.0284,0.2126,0.201148,40.252,-425.44184,-425.430363,-425.429418,-425.479662,9
102322,CCN(CC(C)C)C=O,3.7335,87.25,-0.2373,0.0321,0.2694,0.215466,40.137,-405.588223,-405.576973,-405.576029,-405.625562,9
102323,CCN(CC(C)O)C=O,3.0204,80.61,-0.2344,0.0351,0.2695,0.192075,38.945,-441.515656,-441.504686,-441.503742,-441.552507,9
102324,COC(CC(C)C)C=O,2.0344,83.87,-0.2427,-0.0291,0.2137,0.201522,39.968,-425.43283,-425.42137,-425.420426,-425.470557,9
102325,COC(CC(C)O)C=O,1.3482,76.79,-0.2421,-0.0286,0.2135,0.178049,38.689,-461.360369,-461.349223,-461.348279,-461.397753,9
102326,CCC(CC)(C#C)C#C,0.5467,90.06,-0.2608,0.0321,0.2929,0.178135,40.689,-349.893507,-349.882525,-349.881581,-349.928838,9
102327,CCC(CC)(C#C)C#N,3.8918,84.88,-0.2818,0.0147,0.2965,0.16804,38.555,-365.998676,-365.988102,-365.987157,-366.033823,9
102328,CCC(CC)(C#N)C#N,4.2471,79.65,-0.331,-0.0092,0.3218,0.157449,36.613,-382.106175,-382.095837,-382.094893,-382.141314,9
102329,CCC(CN)(C#N)C#N,5.0824,76.28,-0.2649,-0.0052,0.2598,0.146539,36.25,-398.146998,-398.136681,-398.135737,-398.182161,9
102330,CCC(CO)(C#C)C#C,1.8847,83.1,-0.2579,0.0345,0.2925,0.154347,39.554,-385.810854,-385.799915,-385.798971,-385.846344,9
102331,CCC(CO)(C#C)C#N,2.9896,77.98,-0.2783,0.0085,0.2868,0.144803,37.04,-401.922883,-401.912598,-401.911654,-401.958003,9
102332,CCC(CO)(C#N)C#N,5.5631,72.81,-0.3047,-0.0072,0.2975,0.133644,35.467,-418.023344,-418.013067,-418.012123,-418.058588,9
102333,CCC(NC)(C#C)C#N,4.4145,81.54,-0.2446,0.0048,0.2494,0.156255,38.134,-382.030416,-382.01987,-382.018926,-382.065544,9
102334,CCC(C#N)(C#N)NC,3.9789,76.61,-0.2711,-0.0151,0.256,0.145963,36.08,-398.139389,-398.12913,-398.128186,-398.174455,9
102335,CCC(C#C)(C#C)OC,0.7825,83.65,-0.2648,0.0135,0.2783,0.154004,39.076,-385.806225,-385.795461,-385.794516,-385.8415,9
102336,CCC(OC)(C#C)C#N,3.2339,78.38,-0.283,-0.0067,0.2763,0.143478,37.146,-401.907669,-401.897201,-401.896257,-401.942883,9
102337,CCC(C#N)(C#N)OC,3.1909,73.4,-0.3133,-0.0277,0.2856,0.133161,35.17,-418.014993,-418.004857,-418.003913,-418.050004,9
102338,CNC(CN)(C#C)C#N,3.6603,78.82,-0.2479,0.0022,0.2501,0.146172,37.257,-398.078213,-398.067898,-398.066953,-398.113217,9
102339,CNC(CN)(C#N)C#N,3.5701,73.94,-0.2674,-0.0184,0.249,0.135468,35.438,-414.183886,-414.173844,-414.1729,-414.218709,9
102340,CNC(CO)(C#C)C#N,4.9275,74.93,-0.2688,-0.0025,0.2663,0.133603,36.043,-417.95635,-417.946309,-417.945365,-417.991188,9
102341,CNC(CO)(C#N)C#N,3.9781,69.64,-0.2774,-0.0206,0.2568,0.122624,34.62,-434.05896,-434.048998,-434.048054,-434.093858,9
102342,COC(CN)(C#C)C#N,4.0733,75.4,-0.2509,-0.0125,0.2384,0.13287,36.558,-417.952231,-417.941885,-417.940941,-417.987563,9
102343,COC(CN)(C#N)C#N,4.1391,70.06,-0.2669,-0.0248,0.2421,0.122347,34.738,-434.05607,-434.046023,-434.045078,-434.090956,9
102344,COC(CO)(C#C)C#C,1.961,76.37,-0.2656,0.0043,0.2699,0.130814,37.501,-421.727176,-421.716756,-421.715812,-421.762204,9
102345,COC(CO)(C#C)C#N,3.8128,71.4,-0.2785,-0.0128,0.2658,0.120247,35.577,-437.828187,-437.818059,-437.817115,-437.863259,9
102346,COC(CO)(C#N)C#N,4.2225,66.29,-0.3052,-0.029,0.2761,0.109192,34.104,-453.931589,-453.921403,-453.920459,-453.966989,9
102347,C(C(CN)(C#N)C#N)N,5.9684,72.88,-0.2579,-0.0017,0.2563,0.135503,35.945,-414.187059,-414.176694,-414.17575,-414.222398,9
102348,NCC(CO)(C#C)C#N,5.4921,74.62,-0.268,0.0095,0.2776,0.134908,35.71,-417.965303,-417.955486,-417.954542,-417.999818,9
102349,C(C(CO)(C#N)C#N)N,5.1192,69.33,-0.2699,-0.0109,0.2591,0.123282,34.676,-434.066728,-434.056776,-434.055832,-434.101631,9
102350,C#CC(CO)(CO)C#C,3.2082,76.19,-0.2541,0.0375,0.2916,0.130466,38.456,-421.727052,-421.716116,-421.715172,-421.762798,9
102351,C#CC(CO)(CO)C#N,1.9576,71.01,-0.2748,0.0056,0.2803,0.121689,35.371,-437.844263,-437.834357,-437.833413,-437.879231,9
102352,C(C(CO)(C#N)C#N)O,6.8801,66.08,-0.3012,-0.0044,0.2969,0.109737,34.359,-453.939315,-453.929063,-453.928119,-453.974749,9
102353,CCC(CC)(C=O)C#C,2.282,85.18,-0.2489,-0.0304,0.2185,0.178498,39.374,-387.072409,-387.061578,-387.060633,-387.107935,9
102354,CCC(CC)(C=O)C#N,2.2734,79.27,-0.2736,-0.051,0.2226,0.167648,37.555,-403.181017,-403.170217,-403.169272,-403.217583,9
102355,CCC(CO)(C=O)C#C,3.3858,77.71,-0.2437,-0.0217,0.2219,0.154669,38.252,-422.992456,-422.981628,-422.980683,-423.028469,9
102356,CCC(CO)(C=O)C#N,2.1648,72.33,-0.2716,-0.0517,0.2199,0.144573,36.013,-439.103559,-439.093175,-439.092231,-439.139433,9
102357,CCC(NC)(C=O)C#N,4.5212,76.28,-0.2616,-0.0457,0.2159,0.156373,36.886,-419.217009,-419.206429,-419.205485,-419.252717,9
102358,CCC(OC)(C=O)C#C,1.3612,78.49,-0.2463,-0.0419,0.2045,0.153883,37.979,-422.983603,-422.972821,-422.971877,-423.019442,9
102359,CCC(OC)(C=O)C#N,4.0021,73.12,-0.2698,-0.0538,0.2161,0.143382,36.057,-439.092025,-439.081497,-439.080552,-439.12788,9
102360,CNC(CO)(C=O)C#C,2.2527,75.37,-0.2325,-0.0401,0.1924,0.144525,36.593,-439.035879,-439.025694,-439.02475,-439.070932,9
102361,CNC(CO)(C=O)C#N,4.3212,69.19,-0.2671,-0.0471,0.22,0.132915,35.478,-455.138033,-455.127696,-455.126752,-455.173771,9
102362,COC(CO)(C=O)C#C,3.9546,71.12,-0.2557,-0.04,0.2157,0.130664,36.428,-458.908331,-458.897855,-458.896911,-458.944059,9
102363,COC(CO)(C=O)C#N,3.5285,65.68,-0.2718,-0.0574,0.2145,0.119949,34.682,-475.011878,-475.001568,-475.000624,-475.047849,9
102364,C#CC(CO)(CO)C=O,3.5195,70.93,-0.255,-0.037,0.2181,0.132197,36.065,-458.919868,-458.909705,-458.908761,-458.95537,9
102365,C(C(CO)(C=O)C#N)O,3.1967,65.48,-0.2811,-0.0671,0.2139,0.121857,34.014,-475.025464,-475.015733,-475.014789,-475.060282,9
102366,CCC(CC)(C=O)C=O,1.9004,79.2,-0.2512,-0.0504,0.2009,0.178173,38.348,-424.24766,-424.236693,-424.235748,-424.284121,9
102367,CCC(CO)(C=O)C=O,2.6374,72.09,-0.2482,-0.0488,0.1994,0.154728,37.097,-460.170627,-460.159833,-460.158888,-460.207061,9
102368,CCC(C=O)(C=O)NC,1.8778,76.01,-0.2321,-0.0427,0.1894,0.166966,37.677,-440.288168,-440.277394,-440.27645,-440.324023,9
102369,CCC(C=O)(C=O)OC,1.6119,73.18,-0.2414,-0.0529,0.1886,0.154082,36.802,-460.164392,-460.153744,-460.1528,-460.200176,9
102370,CNC(CO)(C=O)C=O,3.2985,68.63,-0.2341,-0.0384,0.1958,0.143232,36.464,-476.207848,-476.197085,-476.196141,-476.244436,9
102371,COC(CO)(C=O)C=O,3.3381,65.44,-0.2406,-0.0447,0.1959,0.130237,35.711,-496.082203,-496.071449,-496.070505,-496.119293,9
102372,C(C(CO)(C=O)C=O)O,1.9844,64.77,-0.2475,-0.0427,0.2048,0.130859,35.897,-496.091371,-496.08059,-496.079646,-496.128281,9
102373,CCC(CC)(CC)C#C,0.559,94.34,-0.257,0.0597,0.3167,0.226069,43.067,-352.335771,-352.324278,-352.323334,-352.371676,9
102374,CCC(CC)(CC)C#N,3.9395,88.89,-0.307,0.043,0.35,0.215811,40.984,-368.445841,-368.434631,-368.433687,-368.481847,9
102375,CCC(CC)(CO)C#C,1.1956,87.37,-0.2599,0.0502,0.3101,0.202275,41.938,-388.25986,-388.248346,-388.247402,-388.29648,9
102376,CCC(CC)(CO)C#N,3.2348,81.85,-0.2807,0.0315,0.3122,0.192327,39.629,-404.370186,-404.359235,-404.358291,-404.405986,9
102377,CCC(CC)(C#N)NC,4.3686,85.64,-0.2361,0.0341,0.2702,0.204296,40.485,-384.480684,-384.469608,-384.468663,-384.516355,9
102378,CCC(CC)(C#C)OC,1.3613,87.46,-0.2502,0.0448,0.295,0.201448,41.708,-388.250605,-388.239193,-388.238249,-388.28652,9
102379,CCC(CC)(C#N)OC,3.2375,82.46,-0.2776,0.0233,0.3008,0.191043,39.79,-404.362439,-404.351211,-404.350267,-404.398626,9
102380,CCC(CN)(NC)C#N,4.5587,82.35,-0.2297,0.0331,0.2628,0.193475,39.978,-400.525344,-400.514247,-400.513303,-400.561268,9
102381,CCC(CN)(OC)C#N,4.2528,79.09,-0.2425,0.0275,0.27,0.18053,39.168,-420.403135,-420.392102,-420.391158,-420.438991,9
102382,CCC(CO)(CO)C#C,1.6929,80.11,-0.2556,0.0395,0.2951,0.179657,39.882,-424.186526,-424.175619,-424.174675,-424.222618,9
102383,CCC(CO)(CO)C#N,2.119,74.83,-0.2789,0.0204,0.2993,0.168901,38.232,-440.292453,-440.281677,-440.280733,-440.328942,9
102384,CCC(CO)(NC)C#N,2.5907,78.84,-0.2506,0.0248,0.2754,0.181049,38.997,-420.407471,-420.396612,-420.395668,-420.443174,9
102385,CCC(CO)(OC)C#C,2.1917,80.27,-0.2554,0.0371,0.2925,0.178098,40.174,-424.173086,-424.161917,-424.160973,-424.209271,9
102386,CCC(CO)(OC)C#N,2.523,75.22,-0.2809,0.0112,0.2921,0.168022,38.231,-440.284171,-440.273353,-440.272409,-440.319937,9
102387,CNC(CN)(CN)C#N,3.923,78.59,-0.2387,0.0312,0.2699,0.183018,39.284,-416.569653,-416.558686,-416.557742,-416.605764,9
102388,CNC(CN)(CO)C#N,2.5531,74.95,-0.242,0.023,0.2651,0.170318,38.453,-436.448885,-436.438076,-436.437132,-436.485007,9
102389,CNC(CO)(CO)C#N,3.6013,71.59,-0.2553,0.0205,0.2758,0.15793,37.128,-456.327898,-456.317516,-456.316572,-456.363278,9
102390,COC(CN)(CN)C#N,4.2385,75.47,-0.2331,0.0236,0.2567,0.169839,38.596,-436.445786,-436.434875,-436.43393,-436.481537,9
102391,COC(CN)(CO)C#N,1.6099,71.75,-0.2485,0.011,0.2595,0.157329,37.7,-456.328681,-456.317985,-456.317041,-456.364308,9
102392,COC(CO)(CO)C#C,2.4902,73.53,-0.2519,0.0248,0.2767,0.155722,38.082,-460.099735,-460.089182,-460.088238,-460.135306,9
102393,COC(CO)(CO)C#N,4.0693,68.28,-0.2733,0.0127,0.286,0.144937,36.434,-476.200936,-476.190683,-476.189739,-476.235982,9
102394,C(C(CO)(CO)C#N)N,4.2883,71.45,-0.266,0.0259,0.2919,0.159202,36.766,-456.336258,-456.32611,-456.325166,-456.371232,9
102395,C#CC(CO)(CO)CO,3.1209,73.21,-0.247,0.0354,0.2823,0.156869,38.163,-460.107374,-460.097079,-460.096135,-460.142268,9
102396,C(C(CO)(CO)C#N)O,5.9748,67.89,-0.2732,0.0223,0.2954,0.145746,36.762,-476.210346,-476.199925,-476.198981,-476.245921,9
102397,CCC(CC)(CC)C=O,2.5243,88.48,-0.2434,-0.0216,0.2219,0.225843,41.971,-389.512278,-389.500656,-389.499712,-389.549211,9
102398,CCC(CC)(CO)C=O,2.8512,81.49,-0.2403,-0.0178,0.2225,0.202269,40.739,-425.436016,-425.424558,-425.423613,-425.473122,9
102399,CCC(CC)(C=O)OC,1.7963,81.94,-0.2396,-0.0294,0.2102,0.201558,40.507,-425.431217,-425.419831,-425.418887,-425.46771,9
102400,CCC(CO)(CO)C=O,2.8001,74.41,-0.2524,-0.0344,0.2181,0.179922,38.581,-461.362847,-461.352174,-461.35123,-461.398443,9
102401,CCC(CO)(OC)C=O,2.7972,74.85,-0.2481,-0.042,0.2061,0.178734,38.671,-461.35557,-461.34477,-461.343825,-461.391174,9
102402,COC(CO)(CO)C=O,1.3047,67.82,-0.2498,-0.0489,0.201,0.155731,36.972,-497.2806,-497.270105,-497.26916,-497.31629,9
102403,C(C(CO)(CO)C=O)O,1.7164,67.54,-0.2591,-0.0417,0.2175,0.157038,36.656,-497.288704,-497.278525,-497.277581,-497.32386,9
102404,CCC(CC)(CC)CC,0.0001,98.32,-0.2894,0.0683,0.3576,0.273944,45.36,-354.77195,-354.760047,-354.759102,-354.808244,9
102405,CCC(CC)(CC)CO,1.2614,91.43,-0.2624,0.0655,0.3278,0.250015,44.297,-390.696549,-390.684492,-390.683548,-390.734374,9
102406,CCC(CC)(CC)OC,1.0724,91.89,-0.2435,0.0809,0.3244,0.249064,44.267,-390.693798,-390.681711,-390.680767,-390.730651,9
102407,CCC(CC)(CO)CO,0.3127,83.95,-0.2581,0.0498,0.3079,0.226573,43.069,-426.620397,-426.608693,-426.607749,-426.656821,9
102408,CCC(CC)(CO)OC,0.2914,84.59,-0.2468,0.0667,0.3135,0.225392,43.103,-426.617889,-426.605804,-426.604859,-426.655347,9
102409,CCC(CO)(CO)CO,2.948,77.09,-0.2507,0.0465,0.2972,0.20352,41.348,-462.546287,-462.53499,-462.534046,-462.582228,9
102410,CCC(CO)(CO)OC,3.4174,77.03,-0.2532,0.0505,0.3037,0.202608,41.336,-462.542499,-462.531037,-462.530092,-462.578907,9
102411,COC(CO)(CO)CO,0.1992,70.16,-0.2458,0.0483,0.2941,0.180189,39.265,-498.467468,-498.456648,-498.455704,-498.50303,9
102412,C(C(CO)(CO)CO)O,0.0004,70.58,-0.2431,0.0665,0.3095,0.179089,40.999,-498.467717,-498.455886,-498.454942,-498.504719,9
102413,CNC(=NCC#C)CO,4.1399,80.59,-0.2354,0.0227,0.258,0.156841,37.164,-419.165024,-419.154577,-419.153633,-419.200823,9
102414,CNC(=NCC#N)CO,3.7533,76.13,-0.2305,0.0177,0.2482,0.146378,35.781,-435.271715,-435.261275,-435.260331,-435.308047,9
102415,CNC(=NCC#C)OC,1.5963,80.83,-0.2215,0.0457,0.2671,0.156853,37.16,-419.171092,-419.160457,-419.159513,-419.207097,9
102416,CNC(=NCC#N)OC,4.3917,75.77,-0.2427,0.0139,0.2566,0.14628,35.086,-435.269287,-435.258798,-435.257854,-435.305947,9
102417,CNC(=NCC=O)OC,4.705,77.59,-0.2266,-0.0122,0.2144,0.155774,36.228,-456.340725,-456.329573,-456.328629,-456.380342,9
102418,CCC(CC)C#CC#C,1.1532,101.48,-0.2398,-0.0088,0.231,0.179341,39.437,-349.917197,-349.906212,-349.905268,-349.953781,9
102419,CCC(CC)C#CC#N,5.4881,94.67,-0.28,-0.0343,0.2457,0.169319,37.111,-366.016927,-366.006321,-366.005377,-366.053526,9
102420,CCC(CO)C#CC#C,1.4878,94.39,-0.2416,-0.011,0.2305,0.155949,38.176,-385.837739,-385.826974,-385.82603,-385.87408,9
102421,CCC(CO)C#CC#N,4.5927,87.46,-0.279,-0.0437,0.2353,0.146017,35.715,-401.938164,-401.927874,-401.926929,-401.974482,9
102422,CCC(OC)C#CC#C,0.8059,95.22,-0.2458,-0.0209,0.2249,0.15535,37.798,-385.829656,-385.818915,-385.817971,-385.866042,9
102423,CCC(OC)C#CC#N,4.5512,87.75,-0.2844,-0.0478,0.2366,0.145241,35.481,-401.92949,-401.919141,-401.918197,-401.965757,9
102424,CNC(CO)C#CC#N,4.651,83.84,-0.2425,-0.0453,0.1972,0.134866,34.818,-417.971942,-417.961874,-417.96093,-418.007923,9
102425,COC(CO)C#CC#C,1.8395,87.85,-0.25,-0.0287,0.2213,0.132619,35.971,-421.752697,-421.742488,-421.741544,-421.788488,9
102426,COC(CO)C#CC#N,6.2257,80.54,-0.2757,-0.0493,0.2264,0.12209,33.76,-437.846521,-437.836594,-437.835649,-437.882579,9
102427,C#CC#CC(CO)CO,3.0443,87.76,-0.2428,-0.0163,0.2265,0.133384,36.154,-421.761561,-421.751488,-421.750543,-421.796984,9
102428,C(C(CO)C#CC#N)O,5.1356,80.63,-0.2707,-0.0436,0.2271,0.123232,33.834,-437.861623,-437.85194,-437.850996,-437.896929,9
102429,CCC(CC)C#CC=O,3.7992,91.09,-0.2628,-0.058,0.2048,0.179283,38.134,-387.083302,-387.07208,-387.071136,-387.121794,9
102430,CCC(CO)C#CC=O,2.9919,84.24,-0.2643,-0.0593,0.2051,0.155806,36.919,-423.003959,-422.99292,-422.991976,-423.042276,9
102431,CCC(OC)C#CC=O,3.2836,85.0,-0.2675,-0.0634,0.2042,0.155345,36.497,-422.995585,-422.984667,-422.983722,-423.033183,9
102432,COC(CO)C#CC=O,3.4223,77.85,-0.273,-0.0694,0.2036,0.132449,34.798,-458.918243,-458.907801,-458.906857,-458.955319,9
102433,C(C(CO)C#CC=O)O,2.5444,77.71,-0.2645,-0.0647,0.1997,0.133271,34.891,-458.927474,-458.917149,-458.916205,-458.964729,9
102434,CCC(CC)C(=O)C#C,2.7324,86.19,-0.2594,-0.0561,0.2033,0.178957,38.793,-387.080532,-387.069586,-387.068642,-387.117308,9
102435,CCC(CC)C(=O)C#N,3.7601,80.89,-0.2898,-0.0836,0.2062,0.168328,37.03,-403.181595,-403.170924,-403.16998,-403.218246,9
102436,CCC(CO)C(=O)C#C,2.8922,79.1,-0.2641,-0.0604,0.2037,0.155371,37.553,-423.001523,-422.990769,-422.989825,-423.038202,9
102437,CCC(CO)C(=O)C#N,3.787,73.59,-0.2827,-0.0887,0.194,0.144778,35.79,-439.100759,-439.090227,-439.089283,-439.137729,9
102438,CCC(NC)C(=O)C#N,3.9469,77.66,-0.235,-0.0863,0.1487,0.156978,36.427,-419.216066,-419.205587,-419.204643,-419.252065,9
102439,CCC(OC)C(=O)C#C,2.9714,79.85,-0.2498,-0.0612,0.1886,0.154904,37.151,-422.995065,-422.984395,-422.98345,-423.031356,9
102440,CCC(OC)C(=O)C#N,3.102,74.63,-0.2738,-0.0893,0.1845,0.144182,35.455,-439.09516,-439.084731,-439.083787,-439.131391,9
102441,CCN(CC)C(=N)C#N,3.3666,83.99,-0.2341,-0.0377,0.1965,0.17012,36.721,-399.348158,-399.337757,-399.336813,-399.384268,9
102442,CCN(CC)C(=O)C#C,3.6806,84.27,-0.2408,-0.0228,0.218,0.168367,37.616,-403.145982,-403.135405,-403.134461,-403.182137,9
102443,CCN(CC)C(=O)C#N,5.2424,78.82,-0.2647,-0.0468,0.2179,0.157884,35.751,-419.249085,-419.238801,-419.237857,-419.285164,9
102444,CNC(CO)C(=O)C#C,2.9802,75.57,-0.2279,-0.0599,0.168,0.144383,36.658,-439.037733,-439.027175,-439.026231,-439.074254,9
102445,CNC(CO)C(=O)C#N,4.1279,70.58,-0.2464,-0.0872,0.1592,0.133688,34.957,-455.139063,-455.128742,-455.127798,-455.175599,9
102446,COC(CO)C(=O)C#C,2.0672,72.76,-0.258,-0.0688,0.1892,0.131996,35.446,-458.917449,-458.907243,-458.906299,-458.953247,9
102447,COC(CO)C(=O)C#N,4.1148,67.06,-0.2779,-0.0919,0.186,0.121177,33.742,-475.016743,-475.006779,-475.005834,-475.052452,9
102448,C#CC(=O)C(CO)CO,0.9331,72.23,-0.2569,-0.0649,0.192,0.132818,35.485,-458.926521,-458.916462,-458.915518,-458.962286,9
102449,C(C(CO)C(=O)C#N)O,4.6085,67.26,-0.2754,-0.0934,0.182,0.122135,33.726,-475.025806,-475.016028,-475.015084,-475.061431,9
102450,CCC(CC)C(=O)C=O,1.2665,79.89,-0.2472,-0.0934,0.1538,0.178941,37.777,-424.256238,-424.245308,-424.244364,-424.293398,9
102451,CCC(CO)C(=O)C=O,1.6366,73.02,-0.2514,-0.0992,0.1522,0.155566,36.497,-460.176946,-460.166263,-460.165318,-460.213897,9
102452,CCC(OC)C(=O)C=O,0.8114,73.55,-0.2428,-0.0995,0.1432,0.154839,36.21,-460.169504,-460.158832,-460.157888,-460.206089,9
102453,CCN(CC)C(=N)C=O,3.6419,83.05,-0.2295,-0.0657,0.1638,0.180955,37.203,-420.413621,-420.403136,-420.402192,-420.44983,9
102454,CCN(CC)C(=O)C=O,2.7516,78.07,-0.2451,-0.0707,0.1744,0.168617,36.51,-440.321499,-440.311004,-440.310059,-440.357787,9
102455,CNC(CO)C(=O)C=O,1.7372,70.97,-0.229,-0.0874,0.1416,0.144175,35.953,-476.212,-476.201306,-476.200362,-476.250102,9
102456,COC(CO)C(=O)C=O,1.7249,66.56,-0.2513,-0.1067,0.1446,0.131906,34.517,-496.091501,-496.081312,-496.080368,-496.127558,9
102457,C(C(CO)C(=O)C=O)O,1.7505,66.53,-0.2554,-0.1042,0.1512,0.133157,34.225,-496.101664,-496.09174,-496.090796,-496.137875,9
102458,CCC(=O)C(CO)CO,1.8442,75.79,-0.2425,-0.0168,0.2257,0.179857,38.384,-461.37647,-461.365528,-461.364583,-461.413514,9
102459,CCC(=O)C(CO)OC,3.1261,75.73,-0.2397,-0.0208,0.2189,0.178879,38.459,-461.367799,-461.356678,-461.355734,-461.405097,9
102460,CCC(CC)C(=O)CC,2.3934,89.63,-0.2367,-0.006,0.2307,0.225787,41.734,-389.529956,-389.51809,-389.517146,-389.568214,9
102461,CCC(CC)C(=O)CO,3.0212,82.7,-0.2605,-0.0229,0.2376,0.20285,39.809,-425.453817,-425.44257,-425.441625,-425.491219,9
102462,CCC(CC)C(=O)NC,3.2548,86.98,-0.2378,0.0368,0.2745,0.215669,40.896,-405.595126,-405.583435,-405.582491,-405.633085,9
102463,CCC(CC)C(=O)OC,1.6271,83.06,-0.2639,0.0179,0.2818,0.203239,39.536,-425.474588,-425.463164,-425.462219,-425.512324,9
102464,CCC(CO)C(=N)OC,1.7972,80.12,-0.2581,0.0296,0.2878,0.191998,39.159,-441.487468,-441.476281,-441.475337,-441.52479,9
102465,CCC(CO)C(=O)CC,2.2282,82.67,-0.2339,-0.0025,0.2314,0.202449,40.453,-425.451818,-425.440198,-425.439254,-425.489652,9
102466,CCC(CO)C(=O)CO,2.5507,75.58,-0.2641,-0.028,0.2361,0.179313,38.562,-461.375175,-461.364112,-461.363168,-461.412577,9
102467,CCC(CO)C(=O)NC,3.996,80.61,-0.2352,0.0413,0.2765,0.192639,39.129,-441.52086,-441.509686,-441.508742,-441.55813,9
102468,CCC(CO)C(=O)OC,0.7377,75.84,-0.2628,0.0144,0.2772,0.179762,38.284,-461.395764,-461.384514,-461.383569,-461.433579,9
102469,CCC(NC)C(=O)OC,1.6745,79.24,-0.2144,0.0152,0.2295,0.191987,38.863,-441.509439,-441.49821,-441.497266,-441.546532,9
102470,CCC(OC)C(=N)OC,2.9229,81.02,-0.248,0.0216,0.2697,0.191338,38.856,-441.478608,-441.467449,-441.466504,-441.515802,9
102471,CCC(OC)C(=O)CC,2.7426,83.26,-0.2331,-0.0133,0.2198,0.201848,40.069,-425.443674,-425.432103,-425.431159,-425.481367,9
102472,CCC(OC)C(=O)CO,2.6731,76.33,-0.253,-0.0307,0.2223,0.178777,38.194,-461.36657,-461.355572,-461.354628,-461.403545,9
102473,CCC(OC)C(=O)NC,3.8012,80.92,-0.2363,0.0296,0.2659,0.19143,39.366,-441.510602,-441.499085,-441.49814,-441.548392,9
102474,CCC(OC)C(=O)OC,1.2909,76.46,-0.2499,0.0118,0.2618,0.179255,37.879,-461.388063,-461.376933,-461.375989,-461.425381,9
102475,CCC(=O)N(CC)CC,3.4335,87.45,-0.2301,0.0379,0.268,0.215519,40.442,-405.592893,-405.581508,-405.580564,-405.630109,9
102476,CCN(CC)C(=O)CO,4.5437,80.18,-0.2447,0.0239,0.2687,0.192598,38.441,-441.518301,-441.507537,-441.506592,-441.554699,9
102477,CCN(CC)C(=O)NC,3.6929,84.64,-0.2225,0.0646,0.2871,0.204109,40.2,-421.649068,-421.63737,-421.636426,-421.687568,9
102478,CCN(CC)C(=O)OC,2.2589,80.5,-0.2324,0.0641,0.2965,0.192294,38.507,-441.532554,-441.521349,-441.520405,-441.57,9
102479,CNC(=O)C(CO)CO,2.1749,73.21,-0.2423,0.0275,0.2698,0.169537,37.663,-477.443846,-477.432941,-477.431997,-477.481151,9
102480,CNC(=O)C(CO)OC,4.2115,73.04,-0.2403,0.0268,0.2671,0.168976,37.433,-477.438744,-477.427841,-477.426897,-477.475556,9
102481,CNC(CO)C(=N)OC,3.2333,77.34,-0.2164,0.0179,0.2343,0.181983,37.189,-457.529577,-457.519121,-457.518176,-457.565631,9
102482,CNC(CO)C(=O)OC,0.7564,72.75,-0.221,0.0132,0.2342,0.168818,37.406,-477.430412,-477.419478,-477.418534,-477.467348,9
102483,COC(=N)C(CO)CO,3.1368,72.89,-0.2551,0.0236,0.2786,0.169567,37.098,-477.413872,-477.403354,-477.40241,-477.450236,9
102484,COC(=O)C(CO)CO,2.1117,68.61,-0.2593,0.0138,0.2731,0.15638,36.987,-497.316883,-497.305884,-497.30494,-497.354254,9
102485,COC(CO)C(=N)OC,3.7177,73.89,-0.2398,0.0082,0.248,0.168741,36.499,-477.402049,-477.391547,-477.390603,-477.438984,9
102486,COC(CO)C(=O)CO,2.0798,69.19,-0.2621,-0.039,0.2231,0.155713,36.587,-497.289079,-497.278469,-497.277525,-497.326034,9
102487,COC(CO)C(=O)OC,1.9617,69.38,-0.2604,0.0041,0.2645,0.156327,36.234,-497.31154,-497.300869,-497.299925,-497.348207,9
102488,C(C(CO)C(=O)CO)O,3.1498,69.09,-0.2597,-0.0336,0.2261,0.156768,36.549,-497.299502,-497.289124,-497.28818,-497.335762,9
102489,CC(C)(C)C(CO)CO,2.7029,85.0,-0.2622,0.0689,0.3311,0.225995,43.477,-426.61576,-426.604192,-426.603248,-426.651623,9
102490,CC(C)(C(CO)CO)O,3.0654,77.67,-0.2464,0.0633,0.3097,0.202923,41.586,-462.554469,-462.543333,-462.542389,-462.590572,9
102491,CCC(CC)C(C)(C)C,0.0886,98.79,-0.2907,0.0772,0.368,0.272743,46.116,-354.772259,-354.760136,-354.759192,-354.808837,9
102492,CCC(CC)C(C)(C)O,1.5339,92.08,-0.2612,0.0674,0.3286,0.248664,45.245,-390.70529,-390.693231,-390.692287,-390.741893,9
102493,CCC(CO)C(C)(C)C,1.3301,91.99,-0.2598,0.0755,0.3352,0.249189,44.907,-390.695833,-390.6839,-390.682955,-390.732167,9
102494,CCC(CO)C(C)(C)O,1.8386,85.32,-0.2562,0.0704,0.3266,0.225182,43.986,-426.628469,-426.616581,-426.615637,-426.665325,9
102495,CCC(OC)C(C)(C)C,0.9242,92.29,-0.2424,0.0775,0.3199,0.248378,44.774,-390.696042,-390.683943,-390.682999,-390.732769,9
102496,CCC(OC)C(C)(C)O,1.0934,85.38,-0.2447,0.0729,0.3176,0.224435,43.85,-426.626776,-426.614755,-426.61381,-426.663563,9
102497,COC(CO)C(C)(C)C,2.0819,84.97,-0.2475,0.0657,0.3132,0.22575,42.757,-426.620699,-426.609159,-426.608214,-426.656981,9
102498,COC(CO)C(C)(C)O,1.7037,78.32,-0.2339,0.0712,0.3051,0.201232,42.486,-462.549131,-462.537385,-462.536441,-462.585717,9
102499,CC(C#C)C(CO)CO,2.6977,80.86,-0.2455,0.0521,0.2976,0.179389,39.999,-424.177018,-424.166009,-424.165064,-424.212991,9
102500,CC(C#N)C(CO)CO,3.7454,75.37,-0.2655,0.0368,0.3023,0.169304,37.808,-440.286814,-440.276242,-440.275298,-440.322548,9
102501,CCC(CC)C(C)C#C,0.6461,94.82,-0.2567,0.0548,0.3115,0.226359,42.536,-352.334538,-352.323089,-352.322145,-352.370931,9
102502,CCC(CC)C(C)C#N,4.0437,89.44,-0.3075,0.0366,0.3441,0.216124,40.456,-368.444357,-368.433209,-368.432265,-368.480803,9
102503,CCC(CC)C(N)C#N,4.7494,85.97,-0.2585,0.0232,0.2817,0.2048,40.215,-384.48606,-384.474859,-384.473915,-384.522845,9
102504,CCC(CC)C(O)C#C,1.332,87.81,-0.262,0.0325,0.2944,0.202333,41.451,-388.260478,-388.249035,-388.248091,-388.297356,9
102505,CCC(CC)C(O)C#N,3.5064,82.64,-0.2962,0.0129,0.3091,0.19203,39.405,-404.367519,-404.35642,-404.355476,-404.404299,9
102506,CCC(CO)C(C)C#C,1.1422,88.43,-0.254,0.0552,0.3092,0.202473,41.473,-388.255898,-388.244465,-388.243521,-388.292708,9
102507,CCC(CO)C(C)C#N,4.363,82.61,-0.264,0.0264,0.2903,0.192507,39.132,-404.368505,-404.357639,-404.356695,-404.404658,9
102508,CCC(CO)C(N)C#N,4.7316,79.05,-0.2589,0.0132,0.272,0.181377,38.82,-420.408876,-420.398058,-420.397113,-420.445073,9
102509,CCC(CO)C(O)C#C,2.4089,80.36,-0.2579,0.0228,0.2807,0.179686,39.616,-424.183306,-424.172414,-424.17147,-424.219305,9
102510,CCC(CO)C(O)C#N,4.5732,75.61,-0.2801,0.0147,0.2948,0.168648,38.14,-440.290631,-440.279766,-440.278821,-440.327008,9
102511,CCC(OC)C(C)C#C,1.4787,87.95,-0.2436,0.0553,0.2989,0.201714,41.184,-388.253331,-388.241814,-388.24087,-388.290195,9
102512,CCC(OC)C(C)C#N,4.8469,82.78,-0.2625,0.0375,0.3,0.191484,39.113,-404.362635,-404.35146,-404.350516,-404.399377,9
102513,CCC(OC)C(N)C#N,4.4981,79.38,-0.2471,0.0247,0.2717,0.180547,38.854,-420.403389,-420.392301,-420.391357,-420.439995,9
102514,CCC(OC)C(O)C#C,2.0359,81.12,-0.241,0.0297,0.2708,0.178138,40.069,-424.176888,-424.165582,-424.164638,-424.213539,9
102515,CCC(OC)C(O)C#N,3.227,75.97,-0.2615,0.0098,0.2713,0.167917,37.977,-440.283753,-440.272836,-440.271892,-440.320166,9
102516,CCN(CC)C(C)C#N,4.2711,86.79,-0.2259,0.0317,0.2577,0.203935,39.814,-384.472716,-384.461626,-384.460682,-384.50926,9
102517,CNC(CO)C(N)C#N,4.9412,76.15,-0.2389,0.0317,0.2707,0.17053,37.896,-436.45114,-436.440427,-436.439483,-436.487206,9
102518,CNC(CO)C(O)C#N,3.1227,72.23,-0.251,0.0139,0.2649,0.158963,35.683,-456.334868,-456.324927,-456.323983,-456.369979,9
102519,COC(CO)C(C)C#C,1.7501,80.67,-0.2501,0.0466,0.2967,0.178984,39.469,-424.177541,-424.166504,-424.165559,-424.213878,9
102520,COC(CO)C(C)C#N,4.9491,75.84,-0.2677,0.035,0.3027,0.168712,37.285,-440.288251,-440.277618,-440.276674,-440.324473,9
102521,COC(CO)C(N)C#N,1.8795,72.75,-0.2594,0.0208,0.2802,0.15881,35.88,-456.331838,-456.32177,-456.320826,-456.367033,9
102522,COC(CO)C(O)C#C,2.4417,73.43,-0.2541,0.0305,0.2846,0.155803,37.864,-460.102167,-460.091571,-460.090627,-460.138065,9
102523,COC(CO)C(O)C#N,3.1146,68.78,-0.2719,0.0083,0.2802,0.145895,35.224,-476.208286,-476.198323,-476.197379,-476.243477,9
102524,NC(C#N)C(CO)CO,5.8322,71.96,-0.2591,0.0227,0.2818,0.15818,37.463,-456.326584,-456.316062,-456.315118,-456.362291,9
102525,OCC(CO)C(O)C#C,1.8939,73.39,-0.2479,0.0241,0.2721,0.156206,38.233,-460.106916,-460.096318,-460.095374,-460.142623,9
102526,OCC(CO)C(O)C#N,3.5066,68.47,-0.2709,0.0089,0.2798,0.145292,36.806,-476.208277,-476.197773,-476.196829,-476.244274,9
102527,CC(C=O)C(CO)CO,0.8967,75.99,-0.2478,-0.0259,0.2219,0.179627,38.385,-461.361109,-461.350195,-461.349251,-461.398218,9
102528,CCC(CC)C(C)C=O,2.6999,89.36,-0.2439,-0.0175,0.2264,0.226005,41.51,-389.512412,-389.5008,-389.499856,-389.549871,9
102529,CCC(CC)C(O)C=O,2.1404,82.93,-0.2691,-0.0352,0.234,0.202523,39.723,-425.445298,-425.43413,-425.433186,-425.4825,9
102530,CCC(CC)N(C)C=O,3.8946,86.66,-0.2381,0.0339,0.272,0.215533,40.211,-405.586621,-405.575247,-405.574303,-405.623752,9
102531,CCC(CO)C(C)C=O,3.0627,83.01,-0.2459,-0.0174,0.2285,0.202803,40.064,-425.43724,-425.425958,-425.425014,-425.474452,9
102532,CCC(CO)C(O)C=O,2.562,76.14,-0.2623,-0.028,0.2343,0.179594,38.247,-461.367535,-461.356803,-461.355859,-461.404147,9
102533,CCC(CO)N(C)C=O,4.6304,79.61,-0.2315,0.0379,0.2694,0.191957,39.02,-441.504351,-441.493122,-441.492178,-441.541391,9
102534,CCC(OC)C(C)C=O,3.4531,82.79,-0.2388,-0.0164,0.2224,0.201677,40.086,-425.43165,-425.420059,-425.419115,-425.469476,9
102535,CCC(OC)C(O)C=O,2.0901,76.49,-0.2531,-0.0383,0.2148,0.178625,38.154,-461.36177,-461.350841,-461.349897,-461.398752,9
102536,CN(C=O)C(CO)CO,4.4225,72.49,-0.2423,0.0208,0.2631,0.170095,36.37,-477.429753,-477.419578,-477.418634,-477.465326,9
102537,COC(CO)C(C)C=O,2.2467,75.65,-0.2468,-0.0301,0.2168,0.178854,38.204,-461.355878,-461.344846,-461.343902,-461.392887,9
102538,COC(CO)C(O)C=O,2.9597,69.02,-0.2547,-0.0385,0.2162,0.156315,35.744,-497.28647,-497.276459,-497.275515,-497.321613,9
102539,OCC(CO)C(O)C=O,3.3074,68.54,-0.2503,-0.0428,0.2074,0.156576,36.408,-497.292165,-497.281945,-497.281001,-497.327762,9
102540,CC1(CC1)C(CO)CO,2.1057,81.23,-0.2582,0.0709,0.3291,0.204208,39.565,-425.398779,-425.388233,-425.387289,-425.434087,9
102541,CC1(CN1)C(CO)CO,2.462,77.67,-0.2426,0.0635,0.3061,0.19356,37.912,-441.450248,-441.440179,-441.439235,-441.484987,9
102542,CC1(CO1)C(CO)CO,3.6878,74.25,-0.2515,0.0629,0.3144,0.180406,37.616,-461.332665,-461.322517,-461.321573,-461.367557,9
102543,CCC(CC)C1(CC1)C,0.1432,95.53,-0.2598,0.0828,0.3426,0.250423,42.472,-353.558117,-353.546846,-353.545902,-353.594334,9
102544,CCC(CC)C1(C)CO1,1.6565,88.1,-0.2555,0.0769,0.3324,0.226986,40.621,-389.481017,-389.470186,-389.469242,-389.516591,9
102545,CCC(CC)C1(CC1)O,1.3798,88.61,-0.2351,0.0646,0.2997,0.226409,41.584,-389.481105,-389.469919,-389.468974,-389.517227,9
102546,CCC(CO)C1(C)CC1,1.7494,88.31,-0.2527,0.0793,0.332,0.227375,41.041,-389.481596,-389.470642,-389.469698,-389.517466,9
102547,CCC(CO)C1(C)CO1,1.5062,81.6,-0.2534,0.0737,0.3271,0.203069,39.56,-425.406092,-425.395259,-425.394315,-425.442269,9
102548,CCC(CO)C1(O)CC1,2.4253,81.3,-0.2446,0.0591,0.3037,0.203428,39.925,-425.406061,-425.395305,-425.394361,-425.441862,9
102549,CCC(OC)C1(C)CC1,0.9373,89.01,-0.2463,0.0845,0.3308,0.226566,40.83,-389.478731,-389.467675,-389.466731,-389.514625,9
102550,CCC(OC)C1(C)CN1,2.3106,85.43,-0.2348,0.0782,0.3131,0.215449,39.881,-405.519813,-405.508856,-405.507912,-405.556191,9
102551,CCC(OC)C1(C)CO1,2.4624,81.9,-0.2453,0.0814,0.3267,0.202458,39.172,-425.402678,-425.391873,-425.390929,-425.438613,9
102552,CCC(OC)C1(O)CC1,1.9937,82.04,-0.24,0.0757,0.3157,0.202671,39.775,-425.402098,-425.39126,-425.390316,-425.438036,9
102553,COC(CO)C1(C)CC1,2.0461,81.89,-0.2451,0.0718,0.3168,0.203638,39.007,-425.399607,-425.389015,-425.388071,-425.435541,9
102554,COC(CO)C1(C)CN1,3.3171,78.49,-0.2433,0.0621,0.3053,0.192383,38.107,-441.441002,-441.430542,-441.429598,-441.476666,9
102555,COC(CO)C1(C)CO1,3.0762,74.76,-0.2524,0.0647,0.3171,0.179621,37.423,-461.325868,-461.315474,-461.31453,-461.361552,9
102556,COC(CO)C1(O)CC1,2.3867,74.73,-0.2474,0.0675,0.3148,0.18048,37.361,-461.326338,-461.316266,-461.315322,-461.361508,9
102557,C1CC1(C(CO)CO)O,1.5458,74.19,-0.2489,0.0567,0.3056,0.180826,37.961,-461.331254,-461.321075,-461.320131,-461.366289,9
102558,CC1CC1C(CO)CO,3.1565,82.18,-0.2417,0.0621,0.3038,0.204555,38.937,-425.406813,-425.396237,-425.395293,-425.442725,9
102559,CC1CN1C(CO)CO,3.5407,79.04,-0.239,0.0739,0.3129,0.193572,36.993,-441.445237,-441.435317,-441.434372,-441.480268,9
102560,CC1NC1C(CO)CO,2.5963,78.59,-0.249,0.0646,0.3136,0.193725,37.796,-441.45134,-441.441054,-441.44011,-441.486959,9
102561,CC1OC1C(CO)CO,3.6803,75.1,-0.2511,0.0683,0.3194,0.181022,37.044,-461.332708,-461.322602,-461.321657,-461.367895,9
102562,CCC(CC)C1CC1C,0.1,96.16,-0.2608,0.0799,0.3407,0.25082,42.097,-353.556838,-353.545512,-353.544568,-353.593474,9
102563,CCC(CC)C1CC1O,1.4483,89.34,-0.2532,0.08,0.3332,0.22711,40.891,-389.481155,-389.470079,-389.469135,-389.517585,9
102564,CCC(CC)C1CN1C,1.2454,93.18,-0.2194,0.0881,0.3075,0.239018,41.123,-369.588489,-369.577361,-369.576417,-369.624812,9
102565,CCC(CC)C1OC1C,1.7557,89.05,-0.2541,0.0747,0.3288,0.226753,40.532,-389.484891,-389.473693,-389.472749,-389.521936,9
102566,CCC(CO)C1CC1C,1.3447,89.47,-0.2559,0.0772,0.333,0.227318,40.907,-389.474326,-389.463111,-389.462167,-389.511633,9
102567,CCC(CO)C1CC1O,1.7135,82.38,-0.25,0.0786,0.3286,0.204018,39.511,-425.399282,-425.388514,-425.38757,-425.435428,9
102568,CCC(CO)C1CN1C,2.2114,86.46,-0.2124,0.0742,0.2866,0.21538,39.943,-405.51101,-405.499977,-405.499033,-405.547495,9
102569,CCC(CO)C1OC1C,2.7272,82.37,-0.2519,0.0707,0.3225,0.202893,39.44,-425.408883,-425.397785,-425.396841,-425.445736,9
102570,CCC(CO)N1CC1C,2.6671,86.07,-0.2348,0.081,0.3158,0.216291,39.258,-405.518961,-405.508449,-405.507505,-405.554448,9
102571,CCC(OC)C1CC1C,1.185,89.75,-0.2445,0.0879,0.3324,0.226909,40.473,-389.476236,-389.46521,-389.464266,-389.512308,9
102572,CCC(OC)C1CC1O,2.3374,82.72,-0.2398,0.0757,0.3155,0.203154,39.303,-425.400496,-425.389634,-425.38869,-425.436776,9
102573,CCC(OC)C1CN1C,2.2083,86.44,-0.2207,0.0816,0.3023,0.214695,39.634,-405.503159,-405.492054,-405.49111,-405.540057,9
102574,CCC(OC)C1NC1C,1.6205,86.36,-0.2404,0.0757,0.3161,0.215499,39.68,-405.520407,-405.509407,-405.508463,-405.55676,9
102575,CCC(OC)C1OC1C,1.9682,82.59,-0.2514,0.0774,0.3287,0.202568,38.995,-425.403703,-425.392733,-425.391789,-425.440268,9
102576,CN1CC1C(CO)CO,2.39,79.0,-0.2253,0.0573,0.2827,0.192891,37.891,-441.437219,-441.426875,-441.425931,-441.472756,9
102577,COC(CO)C1CC1C,2.4114,81.88,-0.2557,0.0707,0.3265,0.204323,38.617,-425.39539,-425.384852,-425.383908,-425.431055,9
102578,COC(CO)C1CC1O,2.2042,74.74,-0.226,0.0587,0.2848,0.180596,37.172,-461.321597,-461.311397,-461.310452,-461.357325,9
102579,COC(CO)C1CN1C,1.4964,79.75,-0.224,0.0694,0.2933,0.191256,38.421,-441.425367,-441.414453,-441.413509,-441.462128,9
102580,COC(CO)C1NC1C,2.9331,79.11,-0.2346,0.0622,0.2967,0.193558,36.904,-441.440953,-441.430917,-441.429973,-441.476121,9
102581,COC(CO)C1OC1C,3.5945,75.57,-0.2508,0.0671,0.318,0.179492,37.216,-461.321453,-461.310913,-461.309969,-461.357748,9
102582,OCC(CO)C1CC1O,3.5265,74.8,-0.2432,0.0654,0.3086,0.181536,37.311,-461.331367,-461.321314,-461.32037,-461.366579,9
102583,CCC(CC)C1CCC1,0.1095,96.37,-0.2788,0.0868,0.3656,0.25184,40.441,-353.556585,-353.545743,-353.544798,-353.592885,9
102584,CCC(CC)C1CCO1,1.4697,88.98,-0.2387,0.0804,0.3191,0.227959,38.749,-389.481268,-389.470544,-389.4696,-389.518,9
102585,CCC(CC)C1COC1,2.0497,88.56,-0.2405,0.0741,0.3146,0.228119,38.656,-389.476129,-389.465496,-389.464552,-389.512409,9
102586,CCC(CO)C1CCC1,1.3936,89.32,-0.2611,0.0791,0.3402,0.228323,39.248,-389.480127,-389.46948,-389.468536,-389.516219,9
102587,CCC(CO)C1CCO1,3.4212,81.75,-0.2449,0.0699,0.3148,0.205414,36.822,-425.409872,-425.399765,-425.398821,-425.445613,9
102588,CCC(CO)C1COC1,3.4426,81.71,-0.2328,0.0687,0.3015,0.204701,37.393,-425.399673,-425.389246,-425.388301,-425.435705,9
102589,CCC(OC)C1CCC1,1.0232,89.78,-0.2414,0.0875,0.3288,0.22775,38.907,-389.476711,-389.466036,-389.465092,-389.512969,9
102590,CCC(OC)C1CCO1,1.7581,82.37,-0.2367,0.0804,0.3171,0.204151,36.983,-425.396047,-425.385611,-425.384667,-425.432488,9
102591,CCC(OC)C1COC1,1.0912,81.99,-0.2458,0.0689,0.3148,0.204142,37.043,-425.394336,-425.383914,-425.38297,-425.430387,9
102592,COC(CO)C1CCC1,2.081,82.15,-0.2472,0.07,0.3173,0.205107,36.993,-425.40066,-425.390551,-425.389606,-425.436149,9
102593,COC(CO)C1CCO1,2.8268,74.96,-0.2394,0.06,0.2995,0.181486,35.236,-461.324149,-461.314233,-461.313289,-461.359798,9
102594,COC(CO)C1COC1,3.0651,75.09,-0.2369,0.0665,0.3035,0.18074,35.747,-461.315266,-461.304984,-461.30404,-461.351528,9
102595,C1CC(C1)C(CO)CO,1.9922,82.03,-0.249,0.0712,0.3202,0.204897,37.978,-425.40352,-425.39311,-425.392166,-425.439414,9
102596,OCC(CO)C1CCO1,3.5673,74.53,-0.244,0.0609,0.3049,0.182099,35.404,-461.32873,-461.318944,-461.318,-461.364225,9
102597,C1C(CO1)C(CO)CO,3.5748,74.42,-0.2478,0.0548,0.3026,0.181972,35.399,-461.324726,-461.314886,-461.313942,-461.360172,9
102598,CC#CCC(CO)CO,3.3907,84.1,-0.2418,0.0543,0.2961,0.179985,38.99,-424.196809,-424.185525,-424.184581,-424.235237,9
102599,CCC(CC#CC)OC,1.1616,91.84,-0.23,0.0565,0.2865,0.201888,40.775,-388.266063,-388.253991,-388.253047,-388.30603,9
102600,CCC(CC)CC#CC,0.1341,98.64,-0.2392,0.0631,0.3023,0.226101,42.255,-352.348966,-352.336817,-352.335873,-352.388273,9
102601,CCC(CO)CC#CC,1.852,91.63,-0.2467,0.0476,0.2943,0.202948,40.65,-388.27296,-388.261247,-388.260303,-388.311649,9
102602,COC(CO)CC#CC,2.48,84.25,-0.2393,0.0525,0.2917,0.179152,38.979,-424.18969,-424.178201,-424.177257,-424.228423,9
102603,CC(=N)OC(CO)CO,2.4456,72.68,-0.2619,0.0251,0.287,0.169335,36.737,-477.420351,-477.410146,-477.409202,-477.456037,9
102604,CC(=O)CC(CO)CO,1.394,75.22,-0.2476,-0.0134,0.2342,0.178972,39.055,-461.375707,-461.364489,-461.363545,-461.413269,9
102605,CC(=O)NC(CO)CO,2.3368,72.79,-0.2385,0.0364,0.2749,0.169492,37.332,-477.451928,-477.441294,-477.44035,-477.488637,9
102606,CC(=O)OC(CO)CO,2.4893,68.42,-0.2609,0.0086,0.2694,0.157025,35.899,-497.329709,-497.319458,-497.318513,-497.365923,9
102607,CCC(CC(C)=O)OC,1.916,83.07,-0.2423,-0.011,0.2314,0.201531,40.24,-425.446598,-425.435013,-425.434069,-425.484334,9
102608,CCC(CC(N)=O)OC,4.0188,79.52,-0.2338,0.0389,0.2727,0.192201,39.207,-441.519499,-441.508441,-441.507496,-441.556733,9
102609,CCC(CC([O-])=O)[NH2+]C,6.4268,79.38,-0.2441,0.0328,0.2769,0.193397,37.475,-441.524989,-441.514529,-441.513585,-441.56118,9
102610,CCC(CC)CC(=O)C,2.4372,89.8,-0.2417,-0.0076,0.2341,0.225378,41.821,-389.528918,-389.51703,-389.516086,-389.567416,9
102611,CCC(CC)CC(=O)N,3.3034,86.24,-0.243,0.0355,0.2786,0.215086,41.522,-405.600369,-405.588513,-405.587569,-405.639279,9
102612,CCC(CC)NC(=O)C,3.3564,86.93,-0.2393,0.0386,0.278,0.21475,41.21,-405.602871,-405.590983,-405.590038,-405.642435,9
102613,CCC(CC)NC(=O)N,3.3897,82.97,-0.2412,0.0596,0.3008,0.204757,40.575,-421.664031,-421.652764,-421.651819,-421.701209,9
102614,CCC(CC)OC(=O)C,1.8965,82.75,-0.2653,0.0205,0.2859,0.202208,39.887,-425.484672,-425.473053,-425.472109,-425.524458,9
102615,CCC(CC)OC(=O)N,2.3219,78.96,-0.2653,0.0602,0.3255,0.19214,39.407,-441.549104,-441.537951,-441.537007,-441.587647,9
102616,CCC(C[NH3+])CC([O-])=O,6.7917,79.16,-0.2357,0.0377,0.2734,0.194256,37.35,-441.527768,-441.51745,-441.516505,-441.563874,9
102617,CCC(CO)CC(C)=O,1.179,82.54,-0.2424,-0.0075,0.2349,0.202235,40.383,-425.452674,-425.441159,-425.440215,-425.490631,9
102618,CCC(CO)CC(N)=O,2.0971,78.91,-0.245,0.0349,0.2799,0.192149,39.974,-441.524061,-441.512746,-441.511802,-441.561952,9
102619,CCC(CO)NC(C)=O,3.6667,80.17,-0.2371,0.0406,0.2776,0.191795,39.618,-441.525615,-441.514182,-441.513238,-441.56371,9
102620,CCC(CO)NC(N)=O,2.9921,76.2,-0.2401,0.0608,0.3009,0.181708,38.908,-457.587275,-457.576388,-457.575444,-457.624384,9
102621,CCC(CO)OC(C)=N,2.3599,79.85,-0.2524,0.0255,0.2779,0.191767,39.113,-441.501666,-441.49059,-441.489646,-441.538758,9
102622,CCC(CO)OC(C)=O,1.7125,75.57,-0.2653,0.0098,0.275,0.179391,38.186,-461.406621,-461.395569,-461.394624,-461.444371,9
102623,CCC(CO)OC(N)=O,2.7605,71.76,-0.2613,0.05,0.3114,0.169299,37.697,-477.471312,-477.460723,-477.45977800000003,-477.507821,9
102624,CC[NH+](CC)CC([O-])=O,5.2371,79.57,-0.2415,0.0218,0.2633,0.192803,37.614,-441.515949,-441.505447,-441.504503,-441.552307,9
102625,C[NH2+]C(CN)CC([O-])=O,6.83,75.29,-0.2424,0.0361,0.2786,0.183133,36.725,-457.567138,-457.556927,-457.555983,-457.602893,9
102626,C[NH2+]C(CO)CC([O-])=O,7.3962,72.35,-0.2415,0.0368,0.2783,0.170194,35.975,-477.44878,-477.438646,-477.437702,-477.484517,9
102627,COC(C[NH3+])CC([O-])=O,10.1232,76.11,-0.1877,0.0142,0.2019,0.167609,35.804,-477.366379,-477.356404,-477.355459,-477.401854,9
102628,COC(CO)CC(C)=O,4.0948,75.51,-0.2427,-0.0144,0.2283,0.179103,38.281,-461.368248,-461.357306,-461.356362,-461.405222,9
102629,COC(CO)CC(N)=O,4.6157,72.22,-0.2376,0.036,0.2736,0.169204,37.485,-477.442828,-477.432247,-477.431303,-477.479476,9
102630,C(C(CO)CO)C(=O)N,2.6319,71.57,-0.2493,0.0292,0.2785,0.168888,38.678,-477.447283,-477.436276,-477.435332,-477.484618,9
102631,C(C(CO)NC(=O)N)O,1.311,68.73,-0.2407,0.0556,0.2962,0.1593,36.806,-493.513759,-493.503628,-493.502684,-493.549191,9
102632,C(C(CO)OC(=O)N)O,2.5178,64.64,-0.2577,0.047,0.3047,0.146877,35.433,-513.39403,-513.384173,-513.383229,-513.429503,9
102633,[NH3+]CC(CO)CC([O-])=O,9.9717,75.66,-0.1932,-0.0092,0.1841,0.167052,36.746,-477.364061,-477.353667,-477.352723,-477.400511,9
102634,CC(C)CC(CO)CO,3.3424,85.6,-0.2432,0.061,0.3042,0.227051,41.995,-426.627375,-426.615876,-426.614932,-426.664461,9
102635,CC(C)OC(CO)CO,2.1895,78.47,-0.2503,0.0681,0.3184,0.203777,39.712,-462.555239,-462.544437,-462.543493,-462.591145,9
102636,CC(O)CC(CO)CO,4.0044,78.6,-0.2412,0.0616,0.3028,0.203391,40.96,-462.553149,-462.541853,-462.540909,-462.58964,9
102637,CCC(CC(C)C)OC,0.9295,93.08,-0.2427,0.0764,0.3191,0.248856,43.785,-390.697403,-390.68514,-390.684196,-390.735656,9
102638,CCC(CC(C)O)OC,1.4978,86.09,-0.2428,0.0685,0.3113,0.225368,42.546,-426.625083,-426.613113,-426.612169,-426.663161,9
102639,CCC(CC)CC(C)C,0.1022,99.76,-0.2923,0.0844,0.3767,0.272898,45.312,-354.778939,-354.766516,-354.765572,-354.817399,9
102640,CCC(CC)CC(C)O,1.6122,92.84,-0.2617,0.0685,0.3302,0.249751,43.944,-390.704265,-390.692277,-390.691333,-390.741787,9
102641,CCC(CC)OC(C)C,0.9956,93.32,-0.2408,0.0827,0.3235,0.248637,44.01,-390.707175,-390.695003,-390.694059,-390.74509,9
102642,CCC(CO)CC(C)C,1.6017,93.03,-0.262,0.0745,0.3365,0.24955,44.052,-390.700942,-390.688799,-390.687855,-390.738501,9
102643,CCC(CO)CC(C)O,2.1958,85.35,-0.2544,0.0629,0.3172,0.226411,42.682,-426.626861,-426.615113,-426.614169,-426.664159,9
102644,CCC(CO)OC(C)C,2.2268,85.77,-0.2463,0.0689,0.3152,0.225897,42.089,-426.631792,-426.620181,-426.619237,-426.669039,9
102645,COC(CO)CC(C)C,2.0797,85.74,-0.25,0.0667,0.3168,0.226201,41.845,-426.62272,-426.611028,-426.610084,-426.660411,9
102646,COC(CO)CC(C)O,3.2732,78.8,-0.2476,0.0642,0.3118,0.202832,40.73,-462.548609,-462.537246,-462.536301,-462.585603,9
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102649,CCC(CC)CN1CC1,1.0178,93.87,-0.2293,0.0889,0.3182,0.239292,40.415,-369.59083,-369.579739,-369.578795,-369.627891,9
102650,CCC(CC)OC1CC1,0.9071,90.22,-0.2269,0.084,0.3109,0.226258,40.382,-389.476237,-389.465077,-389.464133,-389.514079,9
102651,CCC(CC1CC1)OC,0.9186,89.73,-0.2405,0.0843,0.3247,0.227019,39.945,-389.473986,-389.462885,-389.461941,-389.51123,9
102652,CCC(CC1CO1)OC,2.1249,83.31,-0.2434,0.0847,0.3281,0.203017,38.221,-425.396407,-425.385535,-425.384591,-425.434041,9
102653,CCC(CN1CC1)OC,1.7768,87.34,-0.2265,0.0869,0.3134,0.215354,38.828,-405.508411,-405.497554,-405.49661,-405.545068,9
102654,CCC(CO)CC1CC1,1.892,89.53,-0.2508,0.0854,0.3362,0.228154,39.901,-389.478457,-389.467689,-389.466745,-389.514711,9
102655,CCC(CO)CC1CO1,2.0073,82.72,-0.2603,0.0767,0.337,0.203743,38.485,-425.402078,-425.391309,-425.390365,-425.438873,9
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102698,CCC(COC=O)OC,3.9098,76.54,-0.2607,0.013,0.2737,0.179286,37.315,-461.378116,-461.367127,-461.366183,-461.415683,9
102699,COC(CO)CCC=O,2.1015,76.94,-0.2484,-0.0213,0.227,0.179068,37.721,-461.35542,-461.344346,-461.343402,-461.393259,9
102700,COC(CO)CNC=O,4.443,73.59,-0.248,0.0334,0.2814,0.169375,36.477,-477.43097,-477.4204,-477.419456,-477.468159,9
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102702,COC(CO)COC=O,4.5875,69.23,-0.2596,0.004,0.2636,0.156882,35.103,-497.299759,-497.289674,-497.28873,-497.335568,9
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102705,OCC(CO)COC=N,4.7248,74.78,-0.2545,0.008,0.2625,0.16907,36.879,-477.402153,-477.39147,-477.390526,-477.439217,9
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102755,COC(CC1CO1)C=O,2.3082,73.38,-0.2464,-0.0335,0.2129,0.155586,34.422,-460.131109,-460.121004,-460.12006,-460.167917,9
102756,COC(CN1CC1)C=O,2.3273,77.2,-0.2363,-0.0326,0.2037,0.167766,35.094,-440.241251,-440.231124,-440.23018,-440.277745,9
102757,OCC(CC1CC1)C=O,2.8525,79.43,-0.2468,-0.0195,0.2273,0.180285,36.409,-424.215167,-424.204892,-424.203948,-424.251766,9
102758,OCC(CC1CN1)C=O,4.5409,75.66,-0.2402,-0.0244,0.2158,0.169079,35.436,-440.254545,-440.244392,-440.243448,-440.290963,9
102759,OCC(CC1CO1)C=O,3.8798,71.99,-0.2504,-0.027,0.2234,0.156304,34.695,-460.137291,-460.12725,-460.126306,-460.173575,9
102760,OCC(CN1CC1)C=O,3.8028,76.64,-0.2433,-0.0323,0.211,0.169344,34.583,-440.253354,-440.243685,-440.24274,-440.288888,9
102761,OCC(OC1CC1)C=O,3.226,72.62,-0.2429,-0.0305,0.2124,0.156214,34.695,-460.133289,-460.123471,-460.122527,-460.169593,9
102762,CC#CC(CO)CC=O,3.1548,82.58,-0.248,-0.0261,0.2219,0.155598,36.927,-423.00846,-422.997459,-422.996515,-423.047236,9
102763,CC#CC(CO)NC=O,3.6673,78.95,-0.249,0.0252,0.2743,0.145516,35.794,-439.081696,-439.071066,-439.070122,-439.119837,9
102764,CC#CC(CO)OC=N,3.7068,79.72,-0.2581,0.0163,0.2744,0.144536,35.947,-439.048233,-439.037424,-439.03648,-439.086742,9
102765,CC#CC(CO)OC=O,3.554,75.14,-0.2639,-0.0025,0.2614,0.132186,35.01,-458.95089,-458.940201,-458.939257,-458.991396,9
102766,CCC(CC=O)C#CC,2.9086,89.29,-0.2432,-0.0238,0.2194,0.17842,38.538,-387.085201,-387.073741,-387.072796,-387.124489,9
102767,CCC(NC=O)C#CC,3.8637,86.49,-0.2445,0.0255,0.2699,0.168271,37.723,-403.157917,-403.146692,-403.145748,-403.19733,9
102768,CCC(OC=N)C#CC,3.6979,87.47,-0.2567,0.0227,0.2794,0.167577,37.654,-403.1271,-403.115821,-403.114877,-403.167222,9
102769,CCC(OC=O)C#CC,4.302,82.82,-0.2638,0.005,0.2689,0.155355,36.659,-423.030351,-423.019291,-423.018347,-423.069397,9
102770,COC(CC=O)C#CC,3.8282,82.54,-0.2428,-0.0217,0.2211,0.154555,36.907,-422.998636,-422.987416,-422.986472,-423.037455,9
102771,CC(=O)C(CO)CC=O,2.3517,73.26,-0.2464,-0.0425,0.2039,0.155689,35.677,-460.190421,-460.180215,-460.179271,-460.226476,9
102772,CC(=O)C(CO)NC=O,1.5823,69.59,-0.2602,-0.0308,0.2293,0.14526,35.08,-476.264745,-476.25471,-476.253766,-476.300413,9
102773,CC(=O)C(CO)OC=N,4.2257,71.49,-0.2513,-0.0283,0.223,0.144543,35.226,-476.228176,-476.218112,-476.217168,-476.263931,9
102774,CC(=O)C(CO)OC=O,4.968,66.75,-0.2659,-0.0352,0.2307,0.132287,34.234,-496.131434,-496.121563,-496.120619,-496.166955,9
102775,CCC(CC=O)C(C)=O,3.3172,80.57,-0.2477,-0.0323,0.2154,0.17809,37.985,-424.263295,-424.252199,-424.251255,-424.301033,9
102776,CCC(CC=O)C(N)=O,4.8314,75.81,-0.2497,-0.0243,0.2253,0.168263,37.45,-440.333839,-440.322991,-440.322047,-440.371145,9
102777,CCC(NC=[NH2+])C([O-])=O,2.7748,71.59,-0.2402,0.0172,0.2574,0.160321,33.665,-456.388451,-456.379312,-456.378368,-456.422887,9
102778,CCC(NC=O)C(C)=O,2.4948,77.15,-0.2506,-0.0286,0.222,0.168266,36.829,-440.340501,-440.329844,-440.3289,-440.377291,9
102779,CCC(NC=O)C(N)=O,2.3686,73.28,-0.2402,0.0066,0.2467,0.158744,35.924,-456.414623,-456.404589,-456.403645,-456.450085,9
102780,CCC(OC=N)C(C)=O,1.3611,78.27,-0.2456,-0.0249,0.2207,0.167146,37.125,-440.307223,-440.296376,-440.295432,-440.344952,9
102781,CCC(OC=N)C(N)=O,3.7084,73.99,-0.2414,0.0059,0.2472,0.158393,35.701,-456.387904,-456.377984,-456.37704,-456.423283,9
102782,CCC(OC=O)C(C)=O,5.9582,74.18,-0.2624,-0.0336,0.2288,0.155249,35.987,-460.208192,-460.19778,-460.196836,-460.244415,9
102783,CCC(OC=O)C(N)=O,0.6168,70.09,-0.2566,-0.0065,0.2501,0.145217,35.432,-476.285332,-476.275102,-476.274158,-476.32182,9
102784,CCN(CC=O)C(=O)C,4.0567,77.74,-0.2416,-0.0302,0.2114,0.167556,36.771,-440.325862,-440.315166,-440.314222,-440.363048,9
102785,CCN(CC=O)C(=O)N,3.1185,74.26,-0.2362,-0.0474,0.1888,0.158054,35.726,-456.389016,-456.37893,-456.377986,-456.424741,9
102786,C[NH2+]C(CC=O)C([O-])=O,3.2351,68.81,-0.2516,-0.0444,0.2073,0.145905,33.822,-476.259368,-476.24962,-476.248676,-476.295023,9
102787,COC(CC=O)C(C)=O,1.8678,74.03,-0.2401,-0.0306,0.2095,0.154141,36.42,-460.175881,-460.165022,-460.164078,-460.21333,9
102788,COC(CC=O)C(N)=O,3.1438,70.42,-0.2424,-0.0263,0.216,0.143825,36.115,-476.248169,-476.237401,-476.236457,-476.285683,9
102789,NC(=O)C(CO)CC=O,5.851,69.49,-0.2396,-0.013,0.2266,0.145422,35.634,-476.260673,-476.250479,-476.249535,-476.297141,9
102790,NC(=O)C(CO)NC=O,2.5499,65.98,-0.2575,0.0088,0.2663,0.13493,34.741,-492.335933,-492.326019,-492.325074,-492.37158,9
102791,NC(=O)C(CO)OC=N,1.8713,67.68,-0.2491,0.0053,0.2544,0.135371,33.991,-492.303426,-492.29384,-492.292896,-492.338737,9
102792,NC(=O)C(CO)OC=O,3.8049,63.21,-0.2591,-0.0083,0.2507,0.122959,33.072,-512.205483,-512.196037,-512.195093,-512.240765,9
102793,[NH3+]CC(NC=O)C([O-])=O,9.807,68.68,-0.2004,-0.0111,0.1893,0.135132,31.353,-492.309996,-492.301442,-492.300498,-492.343646,9
102794,[NH3+]CC(OC=N)C([O-])=O,2.8487,64.28,-0.257,0.0116,0.2686,0.137537,31.586,-492.315854,-492.307298,-492.306354,-492.349284,9
102795,[NH3+]CC(OC=O)C([O-])=O,13.1538,66.54,-0.1955,-0.0303,0.1653,0.12302,32.577,-512.146376,-512.136824,-512.135879,-512.182235,9
102796,OCC(NC=[NH2+])C([O-])=O,2.1297,79.33,-0.1538,-0.0017,0.1521,0.131484,37.389,-492.272025,-492.260568,-492.259624,-492.311349,9
102797,CC(C)C(CO)CC=O,3.6182,82.65,-0.2441,-0.0149,0.2291,0.202209,40.236,-425.436382,-425.424978,-425.424034,-425.473899,9
102798,CC(C)C(CO)NC=O,3.943,79.87,-0.246,0.0357,0.2817,0.192397,39.092,-441.514455,-441.503451,-441.502507,-441.551778,9
102799,CC(C)C(CO)OC=O,3.1737,76.41,-0.276,0.0012,0.2773,0.179609,37.899,-461.38886,-461.378125,-461.377181,-461.42559,9
102800,CC(O)C(CO)CC=O,4.6008,75.47,-0.253,-0.0243,0.2287,0.179327,38.486,-461.36567,-461.354876,-461.353932,-461.402301,9
102801,CC(O)C(CO)NC=O,1.5333,72.29,-0.2546,0.0213,0.276,0.170165,36.592,-477.44783,-477.437793,-477.436849,-477.483026,9
102802,CC(O)C(CO)OC=N,3.8204,74.04,-0.2588,0.0148,0.2736,0.16892,36.904,-477.413663,-477.403368,-477.402424,-477.449506,9
102803,CC(O)C(CO)OC=O,3.5584,69.53,-0.2726,0.0129,0.2855,0.156011,36.847,-497.315604,-497.305126,-497.304182,-497.351649,9
102804,CCC(CC=O)C(C)C,2.7814,89.46,-0.247,-0.0188,0.2282,0.225913,41.393,-389.512022,-389.50053,-389.499586,-389.549378,9
102805,CCC(CC=O)C(C)O,3.2883,82.68,-0.2457,-0.0165,0.2292,0.20222,40.211,-425.440942,-425.42967,-425.428726,-425.478271,9
102806,CCC(NC=O)C(C)C,3.6116,86.82,-0.248,0.0341,0.2821,0.215351,40.747,-405.591061,-405.579628,-405.578684,-405.628879,9
102807,CCC(NC=O)C(C)O,2.3305,79.39,-0.2519,0.0268,0.2787,0.191735,39.559,-441.51971,-441.50847,-441.507526,-441.557055,9
102808,CCC(OC=O)C(C)C,4.0628,83.5,-0.274,0.0115,0.2855,0.202527,39.662,-425.466474,-425.455273,-425.454329,-425.503628,9
102809,CCC(OC=O)C(C)O,3.2234,76.19,-0.274,0.0018,0.2758,0.179186,38.213,-461.394708,-461.383879,-461.382934,-461.431331,9
102810,COC(CC=O)C(C)C,2.3903,83.6,-0.2491,-0.0237,0.2254,0.201477,39.959,-425.432108,-425.420699,-425.419755,-425.469352,9
102811,COC(CC=O)C(C)O,3.2419,76.88,-0.2477,-0.0203,0.2274,0.177872,38.773,-461.359391,-461.348261,-461.347317,-461.396474,9
102812,CCC(CC=O)C1CC1,2.8284,86.77,-0.246,-0.0185,0.2274,0.203374,37.823,-388.293018,-388.282487,-388.281543,-388.329672,9
102813,CCC(CC=O)C1CO1,3.0408,79.6,-0.2501,-0.0219,0.2282,0.179574,36.016,-424.216249,-424.205959,-424.205015,-424.252894,9
102814,CCC(CC=O)N1CC1,3.1281,83.86,-0.2412,-0.022,0.2193,0.191593,36.778,-404.327804,-404.317504,-404.31656,-404.364219,9
102815,CCC(NC=O)C1CC1,3.599,83.33,-0.2468,0.0323,0.2791,0.193371,37.005,-404.369569,-404.359306,-404.358361,-404.4056,9
102816,CCC(NC=O)C1CN1,4.1517,79.7,-0.2359,0.0214,0.2573,0.18251,35.868,-420.410687,-420.400699,-420.399755,-420.446106,9
102817,CCC(NC=O)C1CO1,2.2315,76.28,-0.2532,0.0279,0.2811,0.169784,34.894,-440.292631,-440.282815,-440.281871,-440.3283,9
102818,CCC(OC=N)C1CO1,4.0558,77.71,-0.2596,0.0189,0.2786,0.168705,35.01,-440.258724,-440.248687,-440.247743,-440.295196,9
102819,CCC(OC=O)C1CC1,4.1666,80.36,-0.2721,0.012,0.2841,0.180465,35.913,-424.243797,-424.233704,-424.23276,-424.279848,9
102820,CCC(OC=O)C1CN1,3.4179,76.39,-0.2521,-0.0011,0.251,0.169544,34.719,-440.282785,-440.272922,-440.271978,-440.318683,9
102821,CCC(OC=O)C1CO1,4.0195,73.08,-0.2742,0.0021,0.2762,0.156534,33.997,-460.162212,-460.152397,-460.151453,-460.198321,9
102822,COC(CC=O)C1CC1,2.8102,80.1,-0.2411,-0.0192,0.2218,0.17973,36.122,-424.207914,-424.197627,-424.196682,-424.244463,9
102823,COC(CC=O)C1CN1,2.4458,76.92,-0.2538,-0.0284,0.2254,0.168166,35.237,-440.245834,-440.235671,-440.234726,-440.282244,9
102824,COC(CC=O)C1CO1,4.312,72.91,-0.2443,-0.0208,0.2235,0.155423,34.564,-460.130512,-460.120325,-460.119381,-460.167324,9
102825,OCC(CC=O)C1CC1,4.0692,79.49,-0.2435,-0.0377,0.2058,0.180846,35.641,-424.21941,-424.209645,-424.208701,-424.25473,9
102826,OCC(CC=O)C1CN1,2.5013,75.72,-0.2422,-0.0432,0.1991,0.169703,34.654,-440.258683,-440.249055,-440.248111,-440.293971,9
102827,OCC(CC=O)C1CO1,2.6309,72.34,-0.2511,-0.0412,0.21,0.156965,33.858,-460.141899,-460.132383,-460.131439,-460.177124,9
102828,OCC(CC=O)N1CC1,0.4002,76.04,-0.245,-0.0254,0.2196,0.169082,34.77,-440.255948,-440.246313,-440.245369,-440.291004,9
102829,OCC(NC=O)C1CC1,4.1916,76.44,-0.2444,0.0355,0.28,0.170427,35.354,-440.292535,-440.282711,-440.281767,-440.327878,9
102830,OCC(NC=O)C1CN1,5.1666,72.83,-0.2335,0.025,0.2585,0.159542,34.208,-456.333285,-456.323746,-456.322802,-456.368063,9
102831,OCC(NC=O)C1CO1,2.218,69.02,-0.2559,0.0194,0.2753,0.146629,33.269,-476.213283,-476.203854,-476.202909,-476.248541,9
102832,OCC(OC=N)C1CC1,3.3838,78.27,-0.2594,0.0192,0.2785,0.169693,35.121,-440.261522,-440.251654,-440.250709,-440.298132,9
102833,OCC(OC=N)C1CN1,4.2386,74.02,-0.2455,0.0086,0.2541,0.158516,34.083,-456.299557,-456.289836,-456.288891,-456.336102,9
102834,OCC(OC=N)C1CO1,3.3075,69.6,-0.2539,0.0274,0.2813,0.146343,33.274,-476.179069,-476.169754,-476.168809,-476.213762,9
102835,OCC(OC=O)C1CC1,3.3449,73.32,-0.2755,0.003,0.2785,0.157457,34.205,-460.165481,-460.155811,-460.154867,-460.201294,9
102836,OCC(OC=O)C1CN1,2.3357,69.43,-0.2575,-0.0054,0.252,0.146202,33.453,-476.20215,-476.192478,-476.191533,-476.238162,9
102837,OCC(OC=O)C1CO1,2.3044,66.21,-0.2745,-0.0034,0.2712,0.133929,32.129,-496.084046,-496.0748,-496.073856,-496.119671,9
102838,CCC(CC#C)NC=O,3.5995,81.81,-0.2501,0.0316,0.2816,0.168224,37.625,-403.148004,-403.137328,-403.136384,-403.18485,9
102839,CCC(CC#C)OC=N,3.2617,83.34,-0.2528,0.0279,0.2807,0.167687,37.514,-403.119397,-403.10878,-403.107836,-403.155873,9
102840,CCC(CC#C)OC=O,4.0556,78.59,-0.2706,0.0115,0.282,0.155546,36.441,-423.023308,-423.012917,-423.011973,-423.059488,9
102841,CCC(CC#N)NC=O,5.7631,77.0,-0.2613,0.0194,0.2807,0.158011,35.531,-419.255356,-419.245065,-419.244121,-419.291942,9
102842,CCC(CC#N)OC=N,4.4296,78.52,-0.2692,0.0125,0.2817,0.157396,35.438,-419.226723,-419.216465,-419.215521,-419.263083,9
102843,CCC(CC#N)OC=O,5.9077,73.8,-0.2864,-0.0023,0.2842,0.145145,34.426,-439.129418,-439.119346,-439.118402,-439.165649,9
102844,CCC(CC=O)CC#C,2.1423,85.11,-0.2519,-0.0257,0.2262,0.178763,38.241,-387.071864,-387.061047,-387.060102,-387.108994,9
102845,CCC(CC=O)CC#N,2.3813,79.82,-0.2639,-0.0373,0.2266,0.168586,36.12,-403.179779,-403.169344,-403.1684,-403.216669,9
102846,CCN(CC=O)CC#C,2.4609,82.14,-0.2264,-0.0282,0.1981,0.166715,37.497,-403.100282,-403.089621,-403.088676,-403.137108,9
102847,CCN(CC=O)CC#N,2.2114,76.99,-0.2449,-0.0401,0.2048,0.156423,35.461,-419.206938,-419.196616,-419.195672,-419.243695,9
102848,COC(CC=O)CC#C,2.6648,79.08,-0.2424,-0.0229,0.2195,0.154345,36.959,-422.988137,-422.977299,-422.976355,-423.025926,9
102849,COC(CC=O)CC#N,1.4643,73.85,-0.2566,-0.0349,0.2217,0.144194,34.843,-439.095863,-439.085421,-439.084477,-439.133178,9
102850,OCC(CC#C)NC=O,4.1178,74.93,-0.2478,0.0336,0.2813,0.145087,36.11,-439.070607,-439.060293,-439.059348,-439.106964,9
102851,OCC(CC#C)OC=N,3.1568,76.09,-0.2574,0.0206,0.278,0.144791,35.711,-439.041817,-439.031701,-439.030757,-439.077799,9
102852,OCC(CC#C)OC=O,3.1478,71.43,-0.2704,0.0029,0.2733,0.132592,34.687,-458.945232,-458.935332,-458.934387,-458.980875,9
102853,OCC(CC#N)NC=O,6.9738,70.18,-0.2595,0.0207,0.2802,0.134925,33.949,-455.178352,-455.168461,-455.167517,-455.214427,9
102854,OCC(CC#N)OC=N,3.6377,71.33,-0.2753,0.0073,0.2827,0.134391,33.677,-455.149146,-455.139361,-455.138417,-455.18508,9
102855,OCC(CC#N)OC=O,4.7585,66.73,-0.2945,-0.0104,0.2842,0.122129,32.693,-475.0513,-475.041701,-475.040757,-475.087002,9
102856,OCC(CC=O)CC#C,2.5973,78.74,-0.2555,-0.0285,0.227,0.155584,36.786,-422.996746,-422.986309,-422.985365,-423.03306,9
102857,OCC(CC=O)CC#N,3.3961,73.61,-0.2667,-0.0377,0.229,0.145324,34.718,-439.103882,-439.09381,-439.092866,-439.13999,9
102858,CCC(CC=O)CC=O,2.2922,79.98,-0.2518,-0.0387,0.2131,0.178739,36.996,-424.24829,-424.23749,-424.236546,-424.285986,9
102859,CCC(CC=O)NC=O,4.5768,77.15,-0.2473,-0.0191,0.2282,0.168262,36.402,-440.326415,-440.315778,-440.314834,-440.363744,9
102860,CCC(CC=O)OC=N,3.0498,78.88,-0.2519,-0.0296,0.2223,0.167555,36.338,-440.295332,-440.28463,-440.283686,-440.333238,9
102861,CCC(CC=O)OC=O,3.6168,74.11,-0.2596,-0.0362,0.2234,0.155326,35.342,-460.198521,-460.188022,-460.187077,-460.236069,9
102862,CCN(CC=O)CC=O,2.8917,77.95,-0.2425,-0.0428,0.1996,0.166368,36.402,-440.281034,-440.270296,-440.269352,-440.318581,9
102863,COC(CC=O)CC=O,0.8091,74.37,-0.2479,-0.0361,0.2118,0.154329,35.675,-460.165073,-460.154406,-460.153462,-460.202533,9
102864,C(C=O)C(CC=O)CO,4.9485,73.38,-0.2558,-0.0479,0.2079,0.155746,35.015,-460.175471,-460.165336,-460.164392,-460.211972,9
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102974,OCC(CNC=O)C=O,1.8344,70.01,-0.252,-0.0402,0.2118,0.145724,34.554,-476.248666,-476.238574,-476.237629,-476.285395,9
102975,OCC(COC=N)C=O,3.8122,71.77,-0.2626,-0.0437,0.2189,0.145021,34.272,-476.215705,-476.205508,-476.204564,-476.252797,9
102976,OCC(COC=O)C=O,2.6039,66.97,-0.2698,-0.0501,0.2197,0.132977,33.168,-496.118197,-496.108352,-496.107408,-496.154824,9
102977,OCC(NCC=O)C=O,1.9969,70.39,-0.2603,-0.0509,0.2094,0.144161,34.757,-476.209425,-476.199154,-476.19821,-476.246545,9
102978,OCC(OCC=O)C=O,1.7524,66.27,-0.2583,-0.0495,0.2088,0.130749,34.267,-496.087836,-496.077418,-496.076473,-496.12565,9
102979,CC1C(C)C1(CO)C#C,1.4536,86.26,-0.2422,0.0449,0.2871,0.179494,39.25,-387.044611,-387.033906,-387.032962,-387.08005,9
102980,CC1C(C)C1(CO)C#N,3.6741,80.54,-0.2762,0.0271,0.3033,0.169257,37.139,-403.152842,-403.142478,-403.141534,-403.188185,9
102981,CC1C(N)C1(CO)C#N,3.6778,77.26,-0.2408,0.0237,0.2645,0.158463,36.734,-419.196685,-419.186457,-419.185513,-419.231944,9
102982,CC1C(O)C1(CO)C#C,3.5593,78.69,-0.2402,0.045,0.2852,0.156239,37.74,-422.967777,-422.957587,-422.956643,-423.002408,9
102983,CC1C(O)C1(CO)C#N,6.1463,73.22,-0.2702,0.0281,0.2983,0.14611,35.509,-439.075848,-439.066049,-439.065105,-439.110295,9
102984,CC1N(C)C1(CN)C#N,4.4856,80.66,-0.2458,0.0237,0.2695,0.169808,37.311,-399.302385,-399.292059,-399.291115,-399.337427,9
102985,CC1N(C)C1(CO)C#C,1.538,83.01,-0.2265,0.0371,0.2636,0.167402,38.425,-403.074468,-403.063934,-403.062989,-403.109676,9
102986,CC1N(C)C1(CO)C#N,4.231,77.34,-0.2468,0.0189,0.2657,0.157048,36.436,-419.181447,-419.171236,-419.170291,-419.216521,9
102987,CCC1(C#C)C(C)C1C,1.0025,93.23,-0.2319,0.057,0.2889,0.202668,40.817,-351.121728,-351.110744,-351.1098,-351.157136,9
102988,CCC1(C#C)C(C)C1O,1.8528,85.94,-0.2353,0.0505,0.2858,0.179025,39.52,-387.046049,-387.035347,-387.034403,-387.081262,9
102989,CCC1(C#C)C(C)N1C,1.7153,89.98,-0.2193,0.0474,0.2667,0.190628,39.98,-367.151573,-367.140758,-367.139814,-367.186809,9
102990,CCC1(C#C)C(O)C1O,2.2314,78.54,-0.2281,0.0359,0.264,0.155925,37.725,-422.968542,-422.958431,-422.957487,-423.003186,9
102991,CCC1(C#N)C(C)C1C,4.4467,87.48,-0.2706,0.0398,0.3104,0.192763,38.502,-367.231158,-367.220629,-367.219685,-367.26628,9
102992,CCC1(C#N)C(C)C1O,4.7389,80.38,-0.2707,0.0331,0.3038,0.168908,37.299,-403.154964,-403.144624,-403.143679,-403.190107,9
102993,CCC1(C#N)C(C)N1C,5.0576,84.26,-0.241,0.0286,0.2696,0.180378,37.883,-383.260021,-383.249552,-383.248608,-383.295121,9
102994,CCC1(C#N)C(N)C1N,4.3115,80.84,-0.2279,0.0357,0.2636,0.171307,37.333,-399.322012,-399.311905,-399.310961,-399.356739,9
102995,CCC1(C#N)C(N)C1O,4.8428,76.7,-0.248,0.0294,0.2773,0.158831,35.974,-419.202277,-419.192503,-419.191559,-419.236803,9
102996,CCC1(C#N)C(O)C1O,4.6815,73.21,-0.2571,0.0179,0.275,0.145707,35.543,-439.076645,-439.066878,-439.065934,-439.111173,9
102997,CNC1(C#N)C(C)C1C,4.9792,84.28,-0.2269,0.0297,0.2565,0.181008,38.175,-383.263781,-383.253265,-383.252321,-383.298809,9
102998,CNC1(C#N)C(C)C1N,4.2632,80.93,-0.2312,0.0293,0.2605,0.170536,37.309,-399.313831,-399.303511,-399.302567,-399.348822,9
102999,CNC1(C#N)C(C)C1O,3.4294,77.36,-0.2497,0.0208,0.2705,0.158188,35.953,-419.19513,-419.185197,-419.184253,-419.229805,9
103000,CNC1(C#N)C(N)C1N,5.8885,77.61,-0.217,0.0313,0.2482,0.15947,36.985,-415.354107,-415.343963,-415.343019,-415.388811,9
103001,CNC1(C#N)C(N)C1O,3.8232,74.29,-0.2406,0.0148,0.2554,0.147265,35.461,-435.238098,-435.22841,-435.227465,-435.272449,9
103002,CNC1(C#N)C(O)C1O,4.3435,69.88,-0.2268,0.0096,0.2365,0.134071,35.215,-455.111158,-455.101358,-455.100414,-455.145729,9
103003,COC1(C#C)C(C)C1C,0.9183,86.63,-0.2316,0.0391,0.2707,0.178583,39.144,-387.03644,-387.025714,-387.02477,-387.071576,9
103004,COC1(C#C)C(C)C1O,1.0385,79.42,-0.228,0.0257,0.2536,0.155091,37.689,-422.959112,-422.948717,-422.947773,-422.994174,9
103005,COC1(C#C)C(O)C1O,1.1206,71.7,-0.2309,0.0167,0.2476,0.13222,35.647,-458.883933,-458.874275,-458.873331,-458.917998,9
103006,COC1(C#N)C(C)C1C,3.7957,81.01,-0.2609,0.0204,0.2812,0.168408,37.002,-403.143864,-403.133479,-403.132535,-403.178909,9
103007,COC1(C#N)C(C)C1N,4.1613,77.4,-0.2386,0.0157,0.2543,0.157612,36.516,-419.185848,-419.175601,-419.174657,-419.220804,9
103008,COC1(C#N)C(C)C1O,2.9834,73.97,-0.2526,0.0064,0.259,0.144789,35.629,-439.065301,-439.055212,-439.054268,-439.10031,9
103009,COC1(C#N)C(N)C1N,4.2441,74.35,-0.229,0.0083,0.2373,0.14707,35.859,-435.228839,-435.21886,-435.217916,-435.263416,9
103010,COC1(C#N)C(N)C1O,3.7519,70.21,-0.2437,0.0078,0.2516,0.134575,34.378,-455.112,-455.102445,-455.101501,-455.146205,9
103011,COC1(C#N)C(O)C1O,2.8697,66.4,-0.2566,-0.004,0.2525,0.121844,33.628,-474.989126,-474.979779,-474.978835,-475.023095,9
103012,NC1C(N)C1(CO)C#N,3.8527,73.76,-0.2288,0.0253,0.2541,0.1481,35.842,-435.243154,-435.233418,-435.232473,-435.277452,9
103013,NC1C(O)C1(CO)C#N,6.1217,69.49,-0.2613,0.0233,0.2846,0.136126,33.962,-455.123186,-455.114033,-455.113089,-455.156968,9
103014,NCC1(C#N)C(O)C1O,5.6342,69.66,-0.2418,0.0172,0.259,0.135197,34.893,-455.116825,-455.107268,-455.106324,-455.151005,9
103015,OCC1(C#C)C(O)C1O,3.5513,71.38,-0.2326,0.0262,0.2588,0.133034,36.037,-458.889734,-458.880109,-458.879164,-458.923776,9
103016,OCC1(C#N)C(O)C1O,5.8916,66.09,-0.2608,0.0091,0.2699,0.122856,33.825,-474.997025,-474.98778,-474.986835,-475.030891,9
103017,CCC1(C#C)C2CC1C2,0.5399,89.0,-0.2512,0.0472,0.2983,0.182055,34.682,-349.870166,-349.861418,-349.860474,-349.90329,9
103018,CCC1(C#C)C2CC1O2,2.1146,81.51,-0.2427,0.0401,0.2828,0.157115,33.777,-385.781242,-385.772519,-385.771575,-385.814479,9
103019,CCC1(C#C)C2CN1C2,1.5914,85.74,-0.2286,0.0287,0.2573,0.170451,33.851,-365.893589,-365.884986,-365.884042,-365.926568,9
103020,CCC1(C#N)C2CC1C2,3.9934,83.38,-0.2972,0.0291,0.3263,0.171867,32.578,-365.979802,-365.97139,-365.970446,-366.012821,9
103021,CCC1(C#N)C2CC1N2,3.7387,79.75,-0.2541,0.0197,0.2738,0.160224,32.015,-382.013548,-382.005164,-382.00422,-382.046642,9
103022,CCC1(C#N)C2CC1O2,5.098,76.05,-0.2623,0.0206,0.2828,0.146954,31.658,-401.889693,-401.881329,-401.880385,-401.92275,9
103023,CCC1(C#N)C2CN1C2,4.1324,80.14,-0.2499,0.0094,0.2592,0.159998,31.876,-382.001278,-381.992951,-381.992007,-382.034288,9
103024,CNC1(C#C)C2CC1O2,2.0668,78.43,-0.2304,0.0377,0.2681,0.145941,33.027,-401.821573,-401.812984,-401.81204,-401.854605,9
103025,CNC1(C#N)C2CC1C2,3.2086,80.35,-0.2461,0.0276,0.2737,0.160504,31.937,-382.02037,-382.012064,-382.01112,-382.053203,9
103026,CNC1(C#N)C2CC1N2,3.1463,76.88,-0.2464,0.0186,0.2649,0.148808,31.395,-398.054123,-398.04583,-398.044885,-398.087049,9
103027,CNC1(C#N)C2CC1O2,4.4515,73.02,-0.2522,0.019,0.2712,0.135618,31.012,-417.929747,-417.921472,-417.920528,-417.96268,9
103028,COC1(C#C)C2CC1C2,0.987,82.09,-0.2541,0.0408,0.2949,0.157999,33.087,-385.78968,-385.781174,-385.78023,-385.822532,9
103029,COC1(C#C)C2CC1N2,1.7196,78.65,-0.2387,0.0311,0.2698,0.146449,32.468,-401.824757,-401.81628,-401.815336,-401.857685,9
103030,COC1(C#C)C2CC1O2,1.7834,74.9,-0.2438,0.0328,0.2766,0.13308,32.161,-421.69962,-421.691131,-421.690187,-421.732608,9
103031,COC1(C#N)C2CC1C2,3.5413,76.62,-0.2798,0.0226,0.3024,0.147715,31.059,-401.897382,-401.889188,-401.888243,-401.930141,9
103032,COC1(C#N)C2CC1N2,3.1277,73.32,-0.2577,0.0126,0.2703,0.136005,30.513,-417.931139,-417.922954,-417.92201,-417.964,9
103033,COC1(C#N)C2CC1O2,4.4331,69.58,-0.2652,0.0135,0.2787,0.122758,30.161,-437.806164,-437.797986,-437.797041,-437.83905,9
103034,NCC1(C#N)C2CN1C2,5.1436,76.78,-0.2467,0.0124,0.2591,0.149308,31.322,-398.040814,-398.032638,-398.031694,-398.073567,9
103035,OCC1(C#C)C2CC1C2,1.4861,82.04,-0.2577,0.0371,0.2949,0.159079,33.021,-385.792876,-385.784542,-385.783598,-385.825581,9
103036,OCC1(C#C)C2CC1O2,1.1281,74.6,-0.2456,0.03,0.2756,0.134138,32.084,-421.703284,-421.694988,-421.694044,-421.736076,9
103037,OCC1(C#C)C2CN1C2,1.3993,78.71,-0.2365,0.0174,0.2539,0.147198,32.32,-401.814892,-401.806615,-401.805671,-401.847693,9
103038,OCC1(C#N)C2CC1C2,3.4103,76.4,-0.279,0.0207,0.2996,0.14869,31.065,-401.901193,-401.893131,-401.892187,-401.933886,9
103039,OCC1(C#N)C2CC1N2,2.743,72.79,-0.2545,0.0115,0.266,0.136953,30.562,-417.934139,-417.92608,-417.925135,-417.966928,9
103040,OCC1(C#N)C2CC1O2,4.069,69.12,-0.2643,0.012,0.2763,0.12373,30.159,-437.810389,-437.80237,-437.801426,-437.843122,9
103041,OCC1(C#N)C2CN1C2,3.2621,73.09,-0.2569,-0.0001,0.2568,0.136749,30.424,-417.921179,-417.913172,-417.912228,-417.953924,9
103042,CCC1(C#C)C2CCC12,0.8615,89.2,-0.237,0.0534,0.2903,0.181511,35.615,-349.895493,-349.886335,-349.885391,-349.929065,9
103043,CCC1(C#C)C2CCN12,1.9556,85.7,-0.2299,0.0422,0.2721,0.169642,34.836,-365.930299,-365.921245,-365.920301,-365.96388,9
103044,CCC1(C#C)C2COC12,1.2593,82.2,-0.2296,0.0394,0.2691,0.157412,34.036,-385.811062,-385.802107,-385.801163,-385.844689,9
103045,CCC1(C#N)C2CCC12,4.3122,83.5,-0.2766,0.035,0.3116,0.171457,33.382,-366.004302,-365.995513,-365.994569,-366.03776,9
103046,CCC1(C#N)C2CCN12,5.1906,80.02,-0.2533,0.0228,0.2761,0.159476,32.688,-382.037647,-382.028962,-382.028018,-382.07104,9
103047,CCC1(C#N)C2COC12,3.4059,76.63,-0.257,0.0199,0.2768,0.147275,31.841,-401.918574,-401.910001,-401.909057,-401.952017,9
103048,CNC1(C#N)C2CCC12,4.9626,80.08,-0.2319,0.0269,0.2588,0.159823,32.976,-382.038232,-382.029512,-382.028568,-382.07147,9
103049,CNC1(C#N)C2CNC12,3.5223,77.32,-0.2321,0.0255,0.2576,0.148564,32.156,-398.074268,-398.06568,-398.064736,-398.107499,9
103050,CNC1(C#N)C2COC12,2.8158,73.76,-0.2509,0.0159,0.2668,0.135885,31.212,-417.955851,-417.947384,-417.946439,-417.989107,9
103051,COC1(C#C)C2CCC12,1.0477,82.43,-0.2387,0.0367,0.2753,0.157502,33.958,-385.811371,-385.802452,-385.801508,-385.844642,9
103052,COC1(C#C)C2COC12,1.0516,75.42,-0.2284,0.0247,0.2531,0.133345,32.372,-421.724257,-421.715569,-421.714625,-421.757498,9
103053,COC1(C#N)C2CCC12,3.8297,76.86,-0.2678,0.0172,0.285,0.147237,31.866,-401.918244,-401.909653,-401.908709,-401.951419,9
103054,COC1(C#N)C2CNC12,4.1503,73.45,-0.2344,0.0137,0.2481,0.135814,31.208,-417.949075,-417.940633,-417.939689,-417.982126,9
103055,COC1(C#N)C2COC12,2.9069,69.93,-0.2534,0.004,0.2574,0.1231,30.273,-437.829807,-437.821476,-437.820532,-437.862894,9
103056,NCC1(C#N)C2CCN12,4.5436,76.36,-0.252,0.0191,0.2711,0.148925,32.1,-398.080103,-398.071582,-398.070637,-398.113288,9
103057,OCC1(C#C)C2CCC12,1.562,82.3,-0.2474,0.0405,0.2879,0.158512,33.992,-385.817343,-385.808543,-385.807599,-385.850697,9
103058,OCC1(C#C)C2CCN12,1.8249,78.72,-0.2379,0.0312,0.2692,0.146579,33.202,-401.851907,-401.843202,-401.842257,-401.885389,9
103059,OCC1(C#C)C2COC12,2.1888,74.88,-0.2361,0.0352,0.2713,0.134038,32.665,-421.731011,-421.72226,-421.721316,-421.765152,9
103060,OCC1(C#N)C2CCC12,3.6175,76.62,-0.2712,0.0225,0.2937,0.148116,31.971,-401.925006,-401.916472,-401.915528,-401.958487,9
103061,OCC1(C#N)C2CCN12,4.2573,73.08,-0.2602,0.0108,0.271,0.136224,31.191,-417.957945,-417.949556,-417.948612,-417.991289,9
103062,OCC1(C#N)C2CNC12,5.7543,72.94,-0.2518,0.0246,0.2763,0.137304,30.61,-417.959048,-417.951001,-417.950057,-417.99176,9
103063,OCC1(C#N)C2COC12,4.5167,69.43,-0.2647,0.0152,0.2799,0.123921,30.473,-437.837695,-437.829374,-437.828429,-437.871167,9
103064,CC1(C)C(O)C1(C)CO,2.6594,82.04,-0.2438,0.0678,0.3116,0.202394,41.628,-425.409709,-425.398519,-425.397574,-425.445008,9
103065,CC1(C)C(O)C1(O)CO,2.2826,74.86,-0.231,0.0457,0.2767,0.179121,39.945,-461.34032,-461.329576,-461.328632,-461.375388,9
103066,CC1(O)C(O)C1(C)CO,2.2781,75.34,-0.2308,0.066,0.2968,0.178213,40.799,-461.33505,-461.323913,-461.322969,-461.370402,9
103067,CC1(O)C(O)C1(O)CO,4.1373,67.84,-0.2381,0.0474,0.2855,0.155467,38.638,-497.265524,-497.255147,-497.254203,-497.300135,9
103068,CC1C(C)(C)C1(C)CO,1.2346,89.86,-0.2502,0.0742,0.3244,0.225731,43.056,-389.483233,-389.4716,-389.470656,-389.519079,9
103069,CC1C(C)(C)C1(O)CO,2.0314,82.86,-0.2314,0.0619,0.2934,0.202189,41.588,-425.415711,-425.404468,-425.403524,-425.45119,9
103070,CC1C(C)(O)C1(C)CO,1.459,82.4,-0.2376,0.0657,0.3033,0.202333,41.712,-425.413938,-425.402789,-425.401845,-425.449031,9
103071,CC1C(C)(O)C1(O)CO,1.9001,74.93,-0.2334,0.0497,0.2831,0.178511,40.334,-461.34185,-461.330852,-461.329908,-461.37729,9
103072,CCC1(C)C(C)C1(C)C,0.081,96.57,-0.2453,0.0771,0.3224,0.249093,44.374,-353.560593,-353.54871,-353.547766,-353.596744,9
103073,CCC1(C)C(C)C1(C)O,1.3946,89.41,-0.2369,0.0712,0.3081,0.225212,43.326,-389.489452,-389.477846,-389.476902,-389.525211,9
103074,CCC1(C)C(O)C1(C)C,1.3367,89.4,-0.2359,0.0725,0.3084,0.225574,43.076,-389.486125,-389.474554,-389.47361,-389.52196,9
103075,CCC1(C)C(O)C1(C)O,2.1508,82.29,-0.2286,0.0647,0.2933,0.201807,41.987,-425.413368,-425.402083,-425.401139,-425.448918,9
103076,CCC1(O)C(C)C1(C)C,1.3689,89.5,-0.2393,0.0703,0.3096,0.22532,43.264,-389.490788,-389.479212,-389.478268,-389.526532,9
103077,CCC1(O)C(C)C1(C)O,2.4638,82.35,-0.2289,0.0666,0.2955,0.201297,42.304,-425.41168,-425.400262,-425.399318,-425.447286,9
103078,CCC1(O)C(O)C1(C)C,1.2015,82.36,-0.2365,0.069,0.3055,0.201821,41.95,-425.41552,-425.40425,-425.403306,-425.451024,9
103079,CCC1(O)C(O)C1(C)O,2.5504,75.27,-0.2255,0.0624,0.2879,0.177648,41.065,-461.33514,-461.323997,-461.323053,-461.370531,9
103080,CN1C(C)(C)C1(C)CO,2.2278,86.02,-0.2221,0.0751,0.2972,0.21429,41.847,-405.523149,-405.511881,-405.510937,-405.558817,9
103081,COC1(C)C(C)C1(C)C,1.0226,89.89,-0.2319,0.079,0.311,0.225049,42.801,-389.480257,-389.46869,-389.467746,-389.5158,9
103082,COC1(C)C(C)C1(C)O,1.5705,82.73,-0.23,0.0762,0.3062,0.20127,41.729,-425.407805,-425.396495,-425.395551,-425.443073,9
103083,COC1(C)C(O)C1(C)C,1.6044,82.49,-0.2205,0.0736,0.2941,0.201838,41.287,-425.402815,-425.391638,-425.390694,-425.438109,9
103084,COC1(C)C(O)C1(C)O,2.5416,75.28,-0.2266,0.0695,0.2961,0.177997,40.151,-461.32944,-461.31854,-461.317596,-461.364499,9
103085,CC1(CO)C(N)C1C#N,4.1943,76.5,-0.2432,0.0239,0.2671,0.158013,36.852,-419.19734,-419.187083,-419.186139,-419.232486,9
103086,CC1(CO)C(O)C1C#C,2.3758,79.12,-0.2449,0.0362,0.2811,0.155179,38.213,-422.970102,-422.959552,-422.958608,-423.005326,9
103087,CC1(CO)C(O)C1C#N,4.3867,73.54,-0.2692,0.0239,0.2931,0.145358,35.968,-439.079639,-439.069641,-439.068697,-439.114323,9
103088,CC1C(C#C)C1(C)CO,2.1122,86.25,-0.2349,0.0522,0.2871,0.179001,39.447,-387.0466,-387.035854,-387.03491,-387.081892,9
103089,CC1C(C#C)C1(O)CO,1.7145,78.66,-0.2494,0.0319,0.2812,0.155962,37.549,-422.976777,-422.966654,-422.96571,-423.01147,9
103090,CC1C(C#N)C1(C)CO,4.3863,80.22,-0.2741,0.0317,0.3057,0.168875,37.278,-403.15554,-403.145148,-403.144204,-403.190851,9
103091,CC1C(C#N)C1(O)CO,3.0633,73.18,-0.2706,0.0134,0.284,0.14529,35.767,-439.083299,-439.073314,-439.07237,-439.118176,9
103092,CCC1(C)C(C#C)N1C,1.0682,89.79,-0.2188,0.0367,0.2555,0.190649,39.864,-367.156939,-367.146241,-367.145296,-367.191985,9
103093,CCC1(C)C(C#N)N1C,3.3624,84.15,-0.243,0.0164,0.2594,0.180465,37.731,-383.264309,-383.253967,-383.253022,-383.299216,9
103094,CCC1(C)C(C)C1C#C,0.8382,92.75,-0.2349,0.0515,0.2864,0.202825,40.57,-351.12477,-351.113959,-351.113015,-351.160002,9
103095,CCC1(C)C(C)C1C#N,4.1904,87.14,-0.2747,0.0337,0.3084,0.192458,38.507,-367.23405,-367.223537,-367.222593,-367.269181,9
103096,CCC1(C)C(O)C1C#C,1.0625,85.95,-0.2421,0.0384,0.2804,0.178956,39.351,-387.04959,-387.039015,-387.038071,-387.084624,9
103097,CCC1(C)C(O)C1C#N,3.9111,80.53,-0.2683,0.0266,0.2949,0.16878,37.256,-403.15728,-403.147062,-403.146118,-403.192158,9
103098,CCC1(N)C(N)C1C#N,3.3783,80.34,-0.2331,0.0318,0.2648,0.17078,37.632,-399.323546,-399.313365,-399.312421,-399.358272,9
103099,CCC1(N)C(O)C1C#N,3.7153,77.03,-0.2535,0.026,0.2796,0.157946,36.754,-419.203509,-419.193489,-419.192545,-419.238181,9
103100,CCC1(O)C(C)C1C#C,0.8464,85.48,-0.2294,0.0498,0.2792,0.179026,39.467,-387.051855,-387.041296,-387.040352,-387.086852,9
103101,CCC1(O)C(C)C1C#N,3.1458,80.11,-0.2615,0.0317,0.2932,0.16859,37.368,-403.160767,-403.150544,-403.149599,-403.195727,9
103102,CCC1(O)C(N)C1C#N,2.3492,76.85,-0.2402,0.0279,0.2682,0.157722,37.0,-419.203378,-419.193272,-419.192327,-419.238231,9
103103,CCC1(O)C(O)C1C#C,0.399,78.47,-0.2415,0.0343,0.2758,0.154982,38.308,-422.974819,-422.964405,-422.963461,-423.009949,9
103104,CCC1(O)C(O)C1C#N,3.9096,73.26,-0.273,0.0215,0.2945,0.144802,36.185,-439.081893,-439.071885,-439.070941,-439.116764,9
103105,CN1C(C#C)C1(C)CO,1.5061,82.58,-0.2278,0.029,0.2568,0.167464,38.266,-403.081649,-403.071187,-403.070243,-403.116855,9
103106,CN1C(C#N)C1(C)CO,2.3087,77.08,-0.2512,0.0089,0.2601,0.157231,36.185,-419.188034,-419.177954,-419.177009,-419.222981,9
103107,CNC1(C)C(N)C1C#N,5.5596,80.81,-0.2323,0.0348,0.2672,0.170233,37.433,-399.314411,-399.304195,-399.303251,-399.349024,9
103108,CNC1(C)C(O)C1C#N,3.8722,77.41,-0.2258,0.0226,0.2484,0.157424,36.625,-419.192651,-419.182533,-419.181589,-419.227484,9
103109,COC1(C)C(C)C1C#C,1.1481,86.23,-0.2263,0.0498,0.2761,0.178558,39.128,-387.040835,-387.030204,-387.02926,-387.075775,9
103110,COC1(C)C(C)C1C#N,4.2712,80.71,-0.2565,0.0315,0.2881,0.168377,36.96,-403.149885,-403.139624,-403.13868,-403.184696,9
103111,COC1(C)C(N)C1C#N,4.8194,77.18,-0.2371,0.0289,0.266,0.157466,36.543,-419.191403,-419.181228,-419.180284,-419.226124,9
103112,COC1(C)C(O)C1C#C,1.0154,79.07,-0.2306,0.0389,0.2695,0.154954,37.753,-422.96164,-422.951342,-422.950398,-422.996292,9
103113,COC1(C)C(O)C1C#N,5.1473,73.6,-0.2519,0.0255,0.2775,0.144825,35.573,-439.068851,-439.058963,-439.058019,-439.103396,9
103114,NC1(CO)C(O)C1C#N,4.6285,70.08,-0.2516,0.0232,0.2748,0.135391,34.355,-455.12814,-455.118858,-455.117914,-455.162075,9
103115,NC1C(C#N)C1(N)CO,4.422,73.54,-0.2359,0.0255,0.2615,0.147414,36.157,-435.245002,-435.235081,-435.234137,-435.279568,9
103116,NC1C(C#N)C1(O)CO,6.2648,70.48,-0.2409,0.0302,0.271,0.134495,35.337,-455.124237,-455.114366,-455.113422,-455.158988,9
103117,OCC1(O)C(O)C1C#C,1.5691,71.11,-0.2406,0.0317,0.2723,0.132401,36.309,-458.89911,-458.889272,-458.888328,-458.933763,9
103118,OCC1(O)C(O)C1C#N,3.3926,66.04,-0.2684,0.0181,0.2865,0.122166,34.181,-475.005832,-474.99641,-474.995466,-475.040218,9
103119,CC1(CO)C(O)C1C=O,1.896,74.12,-0.243,-0.0215,0.2215,0.155945,36.822,-460.146723,-460.136453,-460.135509,-460.18205,9
103120,CC1C(C=O)C1(C)CO,2.9208,80.89,-0.2465,-0.0218,0.2247,0.179786,37.934,-424.224885,-424.214444,-424.2135,-424.260196,9
103121,CC1C(C=O)C1(O)CO,4.7443,74.35,-0.2336,-0.012,0.2216,0.156178,36.541,-460.152923,-460.142808,-460.141864,-460.187949,9
103122,CC1N(C=O)C1(C)CO,2.5182,77.1,-0.2502,0.0026,0.2528,0.16823,36.888,-440.283198,-440.27289,-440.271945,-440.318419,9
103123,CCC1(C)C(C)C1C=O,3.5028,87.97,-0.2393,-0.0154,0.2239,0.202999,39.382,-388.301477,-388.290708,-388.289764,-388.337048,9
103124,CCC1(C)C(C)N1C=O,3.8351,84.46,-0.2423,0.0124,0.2547,0.191306,38.495,-404.359341,-404.348659,-404.347715,-404.394826,9
103125,CCC1(C)C(C=O)N1C,1.719,85.17,-0.227,-0.0329,0.1942,0.191273,38.446,-404.33493,-404.324451,-404.323507,-404.36975,9
103126,CCC1(C)C(O)C1C=O,2.9043,81.24,-0.2392,-0.0183,0.2209,0.179427,38.085,-424.225316,-424.21485,-424.213906,-424.260794,9
103127,CCC1(O)C(C)C1C=O,2.7516,81.12,-0.2409,-0.0181,0.2228,0.179322,38.186,-424.228245,-424.217829,-424.216884,-424.263461,9
103128,CCC1(O)C(O)C1C=O,3.6927,73.95,-0.2421,-0.0223,0.2197,0.155537,36.963,-460.14997,-460.139776,-460.138832,-460.185161,9
103129,CN1C(C=O)C1(C)CO,1.3,78.02,-0.2355,-0.0392,0.1962,0.167974,36.909,-440.259345,-440.249113,-440.248169,-440.294336,9
103130,COC1(C)C(C)C1C=O,3.1387,81.41,-0.2376,-0.016,0.2216,0.178902,37.842,-424.219381,-424.208873,-424.207929,-424.2546,9
103131,COC1(C)C(O)C1C=O,3.7951,74.13,-0.2381,-0.0167,0.2214,0.155302,36.567,-460.138806,-460.128582,-460.127638,-460.173842,9
103132,CC1(CO)C(O)CC1=O,3.8516,71.84,-0.2455,-0.0304,0.2151,0.156716,35.852,-460.164288,-460.154608,-460.153664,-460.198491,9
103133,CC1CC(=O)C1(C)CO,3.3411,78.67,-0.243,-0.0264,0.2167,0.180531,36.917,-424.240457,-424.230622,-424.229678,-424.274728,9
103134,CC1CC(=O)C1(O)CO,2.2274,71.85,-0.2331,-0.0349,0.1982,0.157071,35.372,-460.167709,-460.15818,-460.157235,-460.202088,9
103135,CC1NC(=N)C1(O)CO,3.6778,73.97,-0.2392,0.0263,0.2655,0.158771,35.341,-456.338072,-456.328743,-456.327799,-456.371716,9
103136,CC1NC(=O)C1(C)CO,4.2783,75.51,-0.2502,0.0255,0.2757,0.169934,36.119,-440.31403,-440.304348,-440.303404,-440.348077,9
103137,CC1NC(=O)C1(O)CO,3.4309,68.75,-0.2387,0.0202,0.2589,0.146533,34.566,-476.241628,-476.232301,-476.231357,-476.275508,9
103138,CC1OC(=N)C1(C)CO,2.9776,76.12,-0.2635,0.022,0.2856,0.169866,35.678,-440.293613,-440.284062,-440.283117,-440.327601,9
103139,CC1OC(=N)C1(N)CO,2.0041,72.7,-0.2474,0.0158,0.2632,0.159152,35.139,-456.340606,-456.331194,-456.33025,-456.374523,9
103140,CC1OC(=N)C1(O)CO,2.0094,69.39,-0.2614,0.0131,0.2745,0.146522,34.054,-476.221278,-476.212139,-476.211195,-476.254979,9
103141,CC1OC(=O)C1(C)CO,3.7396,70.99,-0.2711,0.0056,0.2767,0.157654,34.89,-460.196109,-460.186578,-460.185634,-460.230227,9
103142,CC1OC(=O)C1(N)CO,2.5015,67.62,-0.2465,0.0,0.2464,0.14692,34.365,-476.242748,-476.233369,-476.232425,-476.276789,9
103143,CC1OC(=O)C1(O)CO,2.9452,64.3,-0.2584,-0.0022,0.2562,0.134252,33.288,-496.122909,-496.113779,-496.112835,-496.156813,9
103144,CCC1(C)C(C)CC1=O,2.7093,85.7,-0.2313,-0.0139,0.2174,0.203157,38.947,-388.314516,-388.304023,-388.303079,-388.349658,9
103145,CCC1(C)C(C)NC1=O,3.5723,82.71,-0.2375,0.0404,0.2779,0.192709,38.121,-404.388117,-404.377829,-404.376885,-404.422942,9
103146,CCC1(C)C(C)OC1=N,2.6084,83.18,-0.2578,0.0344,0.2921,0.192822,37.562,-404.367005,-404.356941,-404.355997,-404.401581,9
103147,CCC1(C)C(C)OC1=O,4.0728,78.06,-0.2619,0.0168,0.2786,0.180765,36.567,-424.271549,-424.261586,-424.260642,-424.306169,9
103148,CCC1(C)C(O)CC1=O,2.8389,78.79,-0.2334,-0.018,0.2155,0.179443,37.822,-424.239072,-424.228796,-424.227852,-424.274099,9
103149,CCC1(C)N(C)CC1=O,2.4833,83.03,-0.22,-0.0192,0.2007,0.191359,37.983,-404.348858,-404.338602,-404.337658,-404.383569,9
103150,CCC1(N)C(C)OC1=O,4.2665,74.62,-0.2541,0.0119,0.2661,0.169556,36.324,-440.315214,-440.305255,-440.304311,-440.349856,9
103151,CCC1(O)C(C)CC1=O,2.1646,78.82,-0.2437,-0.0262,0.2175,0.179589,37.76,-424.2421,-424.231865,-424.230921,-424.276872,9
103152,CCC1(O)C(C)NC1=O,2.6592,75.62,-0.2398,0.0252,0.265,0.168892,37.006,-440.314735,-440.304628,-440.303684,-440.349424,9
103153,CCC1(O)C(C)OC1=N,1.6189,76.16,-0.2643,0.0204,0.2847,0.168797,36.606,-440.293874,-440.283901,-440.282957,-440.328485,9
103154,CCC1(O)C(C)OC1=O,3.3114,71.11,-0.2579,0.0039,0.2618,0.15679,35.573,-460.196542,-460.186721,-460.185776,-460.231066,9
103155,CCC1(O)C(O)CC1=O,2.4361,71.73,-0.244,-0.0323,0.2117,0.155653,36.739,-460.165581,-460.155493,-460.154549,-460.200368,9
103156,CN1CC(=O)C1(C)CO,2.9787,75.73,-0.227,-0.0307,0.1963,0.16835,36.299,-440.273155,-440.263308,-440.262364,-440.307457,9
103157,CNC1(C)C(C)OC1=N,2.772,80.26,-0.2257,0.0306,0.2563,0.181231,37.054,-420.403329,-420.393304,-420.39236,-420.437863,9
103158,CNC1(C)C(C)OC1=O,4.3735,75.13,-0.2328,0.0134,0.2461,0.169242,36.041,-440.307399,-440.297491,-440.296547,-440.341917,9
103159,COC1(C)C(C)CC1=O,2.041,79.16,-0.2228,-0.0242,0.1986,0.179161,37.395,-424.229853,-424.219616,-424.218672,-424.26482,9
103160,COC1(C)C(C)NC1=O,2.6847,76.21,-0.2289,0.0301,0.259,0.168472,36.718,-440.304038,-440.293865,-440.292921,-440.338879,9
103161,COC1(C)C(C)OC1=N,1.7386,76.72,-0.2503,0.022,0.2723,0.168497,36.183,-440.283071,-440.273113,-440.272169,-440.317669,9
103162,COC1(C)C(C)OC1=O,3.373,71.62,-0.2492,0.0046,0.2538,0.156472,35.189,-460.186321,-460.176471,-460.175527,-460.220933,9
103163,COC1(C)C(O)CC1=O,1.3011,71.95,-0.2339,-0.0346,0.1993,0.155689,36.048,-460.156148,-460.1462,-460.145256,-460.190923,9
103164,OCC1(O)C(O)CC1=O,2.9921,64.7,-0.2329,-0.036,0.1969,0.13303,34.551,-496.089809,-496.080398,-496.079454,-496.124161,9
103165,CC1(CO)C(O)CC1O,1.3987,73.67,-0.2504,0.0515,0.3019,0.180352,38.479,-461.342068,-461.331809,-461.330864,-461.376802,9
103166,CC1CC(C)C1(C)CO,1.3966,88.71,-0.2607,0.0718,0.3325,0.227157,41.017,-389.488891,-389.478101,-389.477157,-389.523874,9
103167,CC1CC(C)C1(O)CO,2.2849,81.89,-0.2455,0.0586,0.3041,0.203726,39.582,-425.422646,-425.412152,-425.411208,-425.457562,9
103168,CC1CC(O)C1(C)CO,2.6349,81.39,-0.2441,0.0646,0.3087,0.203817,39.637,-425.416743,-425.406248,-425.405304,-425.451552,9
103169,CC1CC(O)C1(O)CO,0.9724,74.16,-0.2519,0.0533,0.3052,0.181313,37.205,-461.352713,-461.342971,-461.342026,-461.387004,9
103170,CC1OC(C)C1(C)CO,2.2973,81.65,-0.2372,0.0675,0.3047,0.202976,39.493,-425.417096,-425.406378,-425.405434,-425.453037,9
103171,CC1OC(C)C1(O)CO,3.3075,74.79,-0.2409,0.0523,0.2932,0.179795,37.877,-461.349949,-461.33969,-461.338746,-461.38518,9
103172,CCC1(C)C(C)CC1C,0.031,95.02,-0.2692,0.0747,0.3439,0.250792,42.198,-353.561018,-353.550124,-353.54918,-353.595914,9
103173,CCC1(C)C(C)CC1O,1.4528,88.13,-0.2476,0.0673,0.3148,0.227322,41.038,-389.49154,-389.480898,-389.479954,-389.526144,9
103174,CCC1(C)C(C)OC1C,1.5821,88.61,-0.2368,0.0781,0.3149,0.22679,40.669,-389.492685,-389.481951,-389.481007,-389.527766,9
103175,CCC1(C)C(O)CC1O,1.2427,80.67,-0.2483,0.0574,0.3057,0.203923,39.785,-425.417054,-425.406689,-425.405745,-425.45142,9
103176,CCC1(O)C(C)CC1C,1.286,88.61,-0.2468,0.0719,0.3187,0.226834,41.311,-389.494787,-389.484004,-389.48306,-389.529618,9
103177,CCC1(O)C(C)CC1O,1.5471,81.04,-0.236,0.0626,0.2985,0.20354,39.97,-425.422325,-425.411882,-425.410938,-425.456817,9
103178,CCC1(O)C(C)OC1C,2.2696,81.64,-0.2387,0.0636,0.3023,0.202842,39.7,-425.4221,-425.411491,-425.410547,-425.457187,9
103179,CCC1(O)C(O)CC1O,2.2563,74.55,-0.2491,0.0668,0.3159,0.179648,39.028,-461.346118,-461.335699,-461.334755,-461.38074,9
103180,CN1CC(O)C1(C)CO,2.5497,78.32,-0.2147,0.0678,0.2825,0.192085,38.651,-441.451746,-441.441338,-441.440393,-441.486781,9
103181,COC1(C)C(C)CC1C,1.0408,88.58,-0.2377,0.0747,0.3124,0.226547,40.747,-389.482712,-389.471914,-389.47097,-389.517755,9
103182,COC1(C)C(C)CC1O,1.1404,81.56,-0.2339,0.0729,0.3068,0.203486,39.27,-425.412141,-425.401757,-425.400813,-425.446794,9
103183,COC1(C)C(C)OC1C,2.2376,81.91,-0.2414,0.076,0.3174,0.202581,39.172,-425.412505,-425.401896,-425.400952,-425.447848,9
103184,COC1(C)C(O)CC1O,2.0354,74.64,-0.2346,0.0659,0.3006,0.179873,37.884,-461.33293,-461.322929,-461.321985,-461.367006,9
103185,OCC1(O)C(O)CC1O,3.7498,67.17,-0.2469,0.0563,0.3032,0.15746,36.532,-497.276363,-497.266745,-497.265801,-497.310179,9
103186,CC1(CO)C2C3C1CN23,1.5752,77.32,-0.2344,0.0645,0.2988,0.171092,32.572,-403.070088,-403.061814,-403.06087,-403.102739,9
103187,CC1(CO)C2C3CC1C23,1.4847,81.33,-0.2444,0.0758,0.3202,0.182694,33.58,-387.03346,-387.025045,-387.024101,-387.065989,9
103188,CC1(CO)C2C3CC1N23,1.2202,77.39,-0.2387,0.0702,0.3089,0.171377,32.583,-403.083727,-403.075415,-403.074471,-403.116224,9
103189,CC1(CO)C2C3CN1C23,2.9026,77.65,-0.2365,0.0799,0.3164,0.171624,32.127,-403.067825,-403.059868,-403.058924,-403.099898,9
103190,CC1(CO)C2C3OC1C23,2.9785,73.64,-0.2281,0.0701,0.2982,0.15827,32.245,-422.948541,-422.940329,-422.939385,-422.980963,9
103191,CC1(CO)C2CC3C2N13,2.75,77.36,-0.245,0.0858,0.3307,0.171602,32.146,-403.079179,-403.07121,-403.070265,-403.111212,9
103192,CCC1(C)C2C3C1CN23,1.8369,84.35,-0.2339,0.0795,0.3133,0.194535,33.923,-367.147902,-367.139432,-367.138487,-367.180482,9
103193,CCC1(C)C2C3CC1C23,0.2298,87.94,-0.243,0.084,0.327,0.206223,34.768,-351.11071,-351.102134,-351.10119,-351.143431,9
103194,CCC1(C)C2C3CC1N23,1.7487,83.95,-0.2376,0.0741,0.3116,0.194792,33.815,-367.160897,-367.152385,-367.151441,-367.193715,9
103195,CCC1(C)C2C3OC1C23,1.6384,80.4,-0.2271,0.0752,0.3023,0.181761,33.484,-387.026005,-387.017557,-387.016613,-387.058896,9
103196,CCC1(C)C2CC3C2N13,1.5221,84.65,-0.2329,0.0872,0.3201,0.194432,33.975,-367.152551,-367.144056,-367.143112,-367.185351,9
103197,CCC1(O)C2C3C1CN23,3.1686,77.48,-0.2341,0.0629,0.297,0.170853,32.742,-403.08093,-403.072701,-403.071757,-403.11332,9
103198,CCC1(O)C2C3CC1C23,1.2015,80.89,-0.2409,0.0693,0.3102,0.182456,33.69,-387.038294,-387.029919,-387.028975,-387.070894,9
103199,CCC1(O)C2C3CC1N23,2.7875,77.0,-0.239,0.0617,0.3007,0.170837,32.81,-403.086056,-403.07771,-403.076765,-403.118754,9
103200,CCC1(O)C2C3OC1C23,0.5251,73.36,-0.2271,0.0667,0.2939,0.158215,32.26,-422.952525,-422.944394,-422.94345,-422.984948,9
103201,COC1(C)C2C3C1CN23,2.2748,77.72,-0.2338,0.0837,0.3175,0.170406,32.436,-403.06329,-403.055016,-403.054071,-403.095751,9
103202,COC1(C)C2C3CC1C23,1.1179,81.33,-0.2367,0.0853,0.322,0.182092,33.289,-387.033002,-387.024579,-387.023635,-387.06565,9
103203,COC1(C)C2C3CC1N23,1.5661,77.5,-0.2429,0.0714,0.3144,0.170641,32.327,-403.081688,-403.073338,-403.072394,-403.114448,9
103204,COC1(C)C2C3OC1C23,1.8924,73.68,-0.2305,0.077,0.3075,0.157644,31.949,-422.943702,-422.935439,-422.934494,-422.976361,9
103205,OCC1(O)C2C3C1CN23,3.7294,70.6,-0.2352,0.0548,0.29,0.148029,30.901,-439.005957,-438.998211,-438.997267,-439.037892,9
103206,OCC1(O)C2C3CC1C23,1.9752,74.14,-0.2375,0.0603,0.2978,0.159529,31.962,-422.962112,-422.954191,-422.953247,-422.994227,9
103207,OCC1(O)C2C3CC1N23,3.9663,70.32,-0.2366,0.0519,0.2886,0.148037,31.003,-439.009331,-439.001499,-439.000555,-439.041457,9
103208,OCC1(O)C2C3OC1C23,1.4957,66.4,-0.2241,0.0582,0.2823,0.135182,30.624,-458.877012,-458.869255,-458.86831,-458.90904,9
103209,CC1(CO)C2C3CC2C13,1.2979,82.83,-0.2618,0.0736,0.3353,0.182277,33.327,-387.008097,-386.999686,-386.998742,-387.040777,9
103210,CC1(CO)C2C3CC2N13,2.6099,78.9,-0.237,0.0735,0.3105,0.171,32.264,-403.04489,-403.036809,-403.035865,-403.077184,9
103211,CC1(CO)C2C3CN2C13,1.9453,78.97,-0.2302,0.0671,0.2973,0.170683,32.593,-403.040926,-403.032623,-403.031679,-403.073521,9
103212,CC1(CO)C2C3OC2C13,2.6117,74.42,-0.229,0.0646,0.2936,0.157727,32.195,-422.920404,-422.91216,-422.911216,-422.953011,9
103213,CCC1(C)C2C3CC2C13,0.1001,89.72,-0.2783,0.0853,0.3636,0.20566,34.636,-351.086202,-351.077548,-351.076603,-351.119173,9
103214,CCC1(C)C2C3CC2N13,1.5104,86.26,-0.2238,0.0816,0.3054,0.193942,33.954,-367.121005,-367.112445,-367.1115,-367.153954,9
103215,CCC1(C)C2C3CN2C13,1.6357,86.28,-0.2263,0.0806,0.307,0.193931,33.876,-367.118627,-367.110072,-367.109127,-367.151524,9
103216,CCC1(C)C2C3OC2C13,2.0909,81.21,-0.2279,0.0697,0.2976,0.181151,33.506,-386.998484,-386.990001,-386.989057,-387.031344,9
103217,CCC1(O)C2C3CC2C13,1.3892,82.55,-0.2517,0.0701,0.3218,0.181978,33.494,-387.017035,-387.008616,-387.007672,-387.049763,9
103218,CCC1(O)C2C3CN2C13,2.0056,78.85,-0.2395,0.0759,0.3154,0.170809,32.234,-403.051663,-403.043572,-403.042628,-403.084106,9
103219,CCC1(O)C2C3OC2C13,2.7192,74.15,-0.2285,0.061,0.2895,0.157475,32.343,-422.928435,-422.920195,-422.919251,-422.961084,9
103220,COC1(C)C2C3CC2C13,1.0429,82.88,-0.2437,0.0886,0.3323,0.181617,33.088,-387.00648,-386.998031,-386.997087,-387.03928,9
103221,COC1(C)C2C3CN2C13,1.3709,79.45,-0.2319,0.0768,0.3087,0.169835,32.35,-403.036833,-403.028463,-403.027519,-403.069662,9
103222,COC1(C)C2C3OC2C13,2.3731,74.5,-0.2297,0.073,0.3028,0.157076,31.968,-422.917802,-422.909508,-422.908564,-422.950591,9
103223,OCC1(O)C2C3CC2C13,2.2469,75.64,-0.2465,0.0609,0.3074,0.159178,31.691,-422.940734,-422.932825,-422.931881,-422.972869,9
103224,OCC1(O)C2C3CN2C13,3.9358,72.28,-0.2256,0.0548,0.2804,0.147255,30.985,-438.967207,-438.95938,-438.958436,-438.999303,9
103225,OCC1(O)C2C3OC2C13,3.5623,67.34,-0.2278,0.0537,0.2814,0.13465,30.551,-458.852045,-458.844304,-458.84336,-458.884125,9
103226,CC1(CO)C2C3CC3C12,1.4163,82.0,-0.204,0.0672,0.2712,0.181999,34.647,-386.999429,-386.990648,-386.989703,-387.032505,9
103227,CC1(CO)C2C3CC3N12,2.2858,78.29,-0.2226,0.0563,0.2789,0.17078,33.35,-403.044341,-403.035928,-403.034984,-403.07709,9
103228,CC1(CO)C2C3CN3C12,2.6018,78.78,-0.218,0.0573,0.2753,0.170278,33.676,-403.037806,-403.029154,-403.02821,-403.070858,9
103229,CC1(CO)C2C3NC3C12,2.0888,78.3,-0.2074,0.0634,0.2707,0.170226,33.857,-403.041739,-403.033082,-403.032138,-403.074803,9
103230,CC1(CO)C2C3OC3C12,1.1183,74.11,-0.2319,0.0493,0.2813,0.157494,33.095,-422.928181,-422.919616,-422.918672,-422.961215,9
103231,CCC1(C)C2C3CC3C12,0.2655,88.64,-0.2025,0.0776,0.2801,0.205491,35.913,-351.077594,-351.068702,-351.067758,-351.11055,9
103232,CCC1(C)C2C3CC3N12,1.3382,85.35,-0.2126,0.0645,0.2771,0.193676,35.142,-367.118046,-367.10926,-367.108315,-367.150868,9
103233,CCC1(C)C2C3CN3C12,1.6685,85.21,-0.2153,0.0644,0.2797,0.193877,34.955,-367.115169,-367.106414,-367.10547,-367.148068,9
103234,CCC1(C)C2C3NC3C12,1.7885,85.36,-0.2027,0.0703,0.273,0.193664,35.193,-367.120698,-367.111884,-367.110939,-367.153769,9
103235,CCC1(C)C2C3OC3C12,1.7754,81.15,-0.2263,0.0558,0.2822,0.180973,34.401,-387.007378,-386.998658,-386.997714,-387.04048,9
103236,CCC1(O)C2C3CC3C12,1.2437,81.68,-0.2056,0.0698,0.2754,0.181254,34.973,-387.004141,-386.99532,-386.994376,-387.037613,9
103237,CCC1(O)C2C3CN3C12,1.5341,78.21,-0.2207,0.0587,0.2794,0.169726,33.991,-403.042087,-403.033453,-403.032509,-403.075087,9
103238,CCC1(O)C2C3NC3C12,1.9889,78.52,-0.206,0.0647,0.2707,0.169683,34.259,-403.047115,-403.038446,-403.037502,-403.080292,9
103239,CCC1(O)C2C3OC3C12,1.3678,74.37,-0.2281,0.0512,0.2793,0.156996,33.485,-422.933283,-422.924738,-422.923794,-422.966291,9
103240,COC1(C)C2C3CC3C12,1.2108,81.75,-0.2028,0.072,0.2748,0.181073,34.518,-387.001677,-386.992835,-386.99189,-387.034856,9
103241,COC1(C)C2C3CN3C12,1.4392,78.53,-0.2198,0.0591,0.2789,0.169415,33.577,-403.039275,-403.030555,-403.029611,-403.072419,9
103242,COC1(C)C2C3NC3C12,2.2858,78.63,-0.1982,0.065,0.2632,0.169258,33.787,-403.036109,-403.02744,-403.026495,-403.068942,9
103243,COC1(C)C2C3OC3C12,2.3912,74.49,-0.219,0.0514,0.2704,0.156482,33.034,-422.922569,-422.913974,-422.91303,-422.955432,9
103244,OCC1(O)C2C3CC3C12,2.2623,74.14,-0.2127,0.0685,0.2811,0.158152,33.597,-422.924321,-422.915813,-422.914869,-422.957185,9
103245,OCC1(O)C2C3CN3C12,2.6169,71.39,-0.2221,0.0565,0.2787,0.146831,32.222,-438.963254,-438.955068,-438.954124,-438.995925,9
103246,OCC1(O)C2C3NC3C12,2.0989,71.01,-0.2105,0.0629,0.2734,0.146982,32.249,-438.971098,-438.962972,-438.962028,-439.003907,9
103247,OCC1(O)C2C3OC3C12,1.9758,67.24,-0.2313,0.0489,0.2801,0.134536,31.398,-458.859001,-458.851116,-458.850172,-458.891211,9
103248,CC1(CO)C2CC(=O)C12,4.5905,76.82,-0.2366,-0.008,0.2286,0.157657,34.008,-423.011437,-423.002405,-423.001461,-423.045076,9
103249,CC1(CO)C2CC(=O)N12,3.646,72.36,-0.2512,-0.015,0.2362,0.146507,32.762,-439.065482,-439.056815,-439.055871,-439.098707,9
103250,CC1(CO)C2N1CC2=O,1.0949,73.17,-0.247,-0.03,0.217,0.146365,32.797,-439.050972,-439.042279,-439.041335,-439.084316,9
103251,CC1(CO)C2NC(=O)C12,3.1102,72.55,-0.2455,0.0054,0.2509,0.146809,33.182,-439.071049,-439.0622,-439.061256,-439.104504,9
103252,CC1(CO)C2OC(=N)C12,2.0904,74.04,-0.2592,0.0145,0.2737,0.146253,33.177,-439.048391,-439.039499,-439.038554,-439.081976,9
103253,CC1(CO)C2OC(=O)C12,3.7553,68.66,-0.2758,-0.0033,0.2726,0.134256,32.14,-458.95193,-458.94322,-458.942276,-458.985397,9
103254,CCC1(C)C2CC(=O)C12,3.3157,83.34,-0.2367,-0.0084,0.2283,0.181129,35.275,-387.090443,-387.081196,-387.080252,-387.124549,9
103255,CCC1(C)C2CC(=O)N12,3.8037,79.05,-0.2421,-0.0082,0.2339,0.169392,34.532,-403.141477,-403.132337,-403.131393,-403.175195,9
103256,CCC1(C)C2N1CC2=O,2.553,80.13,-0.2391,-0.0233,0.2159,0.169344,34.477,-403.126845,-403.117748,-403.116804,-403.160756,9
103257,CCC1(C)C2NC(=O)C12,3.9166,79.41,-0.2411,0.0088,0.25,0.170117,34.495,-403.150557,-403.141466,-403.140522,-403.1844,9
103258,CCC1(C)C2OC(=N)C12,2.8372,81.04,-0.2542,0.0185,0.2727,0.169726,34.425,-403.127892,-403.118818,-403.117874,-403.161738,9
103259,CCC1(C)C2OC(=O)C12,4.3523,75.62,-0.2724,0.0008,0.2731,0.157645,33.441,-423.031782,-423.022835,-423.02189,-423.065688,9
103260,CCC1(O)C2CC(=O)C12,2.4746,76.45,-0.2377,-0.0111,0.2265,0.157289,34.214,-423.016182,-423.007231,-423.006286,-423.049812,9
103261,CCC1(O)C2NC(=O)C12,4.3889,72.3,-0.2401,0.0068,0.2469,0.146283,33.429,-439.074814,-439.065984,-439.06504,-439.108276,9
103262,CCC1(O)C2OC(=N)C12,3.1388,73.8,-0.2504,0.0157,0.2661,0.145855,33.353,-439.051372,-439.042563,-439.041618,-439.084869,9
103263,CCC1(O)C2OC(=O)C12,4.1761,68.53,-0.2663,-0.0022,0.2641,0.133772,32.36,-458.95538,-458.946711,-458.945767,-458.988824,9
103264,COC1(C)C2CC(=O)C12,3.1738,76.43,-0.2369,-0.0077,0.2292,0.15699,33.775,-423.009691,-423.000642,-422.999698,-423.043405,9
103265,COC1(C)C2NC(=O)C12,4.7842,72.75,-0.2408,0.0092,0.25,0.146101,32.852,-439.066026,-439.057229,-439.056285,-439.099336,9
103266,COC1(C)C2OC(=N)C12,3.5448,74.16,-0.2509,0.0188,0.2697,0.145558,32.872,-439.04181,-439.032989,-439.032045,-439.075156,9
103267,COC1(C)C2OC(=O)C12,4.8245,68.8,-0.2651,0.001,0.266,0.13353,31.851,-458.945986,-458.937321,-458.936376,-458.979274,9
103268,OCC1(O)C2CC(=O)C12,1.4836,69.61,-0.2415,-0.0166,0.2249,0.134696,32.199,-458.940449,-458.932101,-458.931156,-458.973387,9
103269,OCC1(O)C2NC(=O)C12,3.8319,65.57,-0.2373,0.0078,0.2451,0.123446,31.638,-474.99809,-474.989766,-474.988822,-475.030958,9
103270,OCC1(O)C2OC(=N)C12,2.5113,66.65,-0.2489,0.0129,0.2618,0.12317,31.427,-474.975376,-474.967153,-474.966208,-475.008203,9
103271,OCC1(O)C2OC(=O)C12,3.1292,61.53,-0.2632,-0.0053,0.2579,0.111172,30.367,-494.879461,-494.87141,-494.870466,-494.9122,9
103272,CC1(CO)C2C(O)CN12,3.2206,75.15,-0.2385,0.0527,0.2912,0.170344,35.029,-440.228149,-440.21898,-440.218036,-440.261736,9
103273,CC1(CO)C2CC(O)C12,1.8166,78.73,-0.252,0.0659,0.3179,0.18156,36.264,-424.18616,-424.176673,-424.175729,-424.220035,9
103274,CC1CC2C1C2(C)CO,1.3528,86.57,-0.2475,0.0755,0.323,0.204735,37.567,-388.261539,-388.251731,-388.250787,-388.295653,9
103275,CC1CC2C1C2(O)CO,2.0139,79.45,-0.2374,0.0631,0.3005,0.181459,36.042,-424.192281,-424.182912,-424.181968,-424.225974,9
103276,CC1CC2N1C2(C)CO,2.4501,82.53,-0.234,0.0847,0.3187,0.193529,36.387,-404.308287,-404.298816,-404.297872,-404.34216,9
103277,CC1CN2C1C2(C)CO,2.5946,82.42,-0.2323,0.0847,0.317,0.193557,36.326,-404.304956,-404.295471,-404.294527,-404.338867,9
103278,CC1OC2C1C2(C)CO,2.122,79.07,-0.2325,0.0672,0.2997,0.180498,36.199,-424.182688,-424.173046,-424.172102,-424.216851,9
103279,CC1OC2C1C2(O)CO,2.2192,71.57,-0.2412,0.0594,0.3006,0.157795,34.064,-460.113276,-460.10437,-460.103426,-460.146617,9
103280,CCC1(C)C2C(O)CN12,1.7695,82.27,-0.2273,0.0577,0.285,0.193263,36.775,-404.303298,-404.293713,-404.292769,-404.337304,9
103281,CCC1(C)C2CC(C)C12,0.1834,93.0,-0.2439,0.0863,0.3302,0.228517,38.85,-352.33527,-352.325276,-352.324332,-352.369587,9
103282,CCC1(C)C2CC(O)C12,1.424,85.66,-0.2465,0.0718,0.3183,0.204966,37.569,-388.264374,-388.25469,-388.253746,-388.298294,9
103283,CCC1(C)C2OC(C)C12,1.5105,86.01,-0.2275,0.0848,0.3123,0.204255,37.411,-388.256348,-388.246592,-388.245648,-388.290468,9
103284,CCC1(O)C2CC(C)C12,1.2971,85.69,-0.2398,0.0709,0.3107,0.204533,37.852,-388.261398,-388.25164,-388.250696,-388.295442,9
103285,CCC1(O)C2CC(O)C12,2.3104,78.41,-0.2403,0.0637,0.3039,0.180947,36.587,-424.189772,-424.180283,-424.179339,-424.223615,9
103286,CCC1(O)C2OC(C)C12,0.3959,78.66,-0.2242,0.0663,0.2905,0.180441,36.275,-424.18138,-424.171926,-424.170981,-424.21516,9
103287,COC1(C)C2CC(C)C12,1.1889,85.87,-0.2381,0.0887,0.3267,0.204332,37.306,-388.257493,-388.247749,-388.246805,-388.29137,9
103288,COC1(C)C2CC(O)C12,2.9086,78.15,-0.2461,0.0813,0.3273,0.181531,35.443,-424.18912,-424.179938,-424.178994,-424.222487,9
103289,COC1(C)C2OC(C)C12,1.3755,78.72,-0.2257,0.0799,0.3056,0.180033,35.892,-424.17582,-424.166269,-424.165325,-424.209633,9
103290,OCC1(O)C2CC(O)C12,3.2231,71.0,-0.2417,0.0575,0.2992,0.158712,34.31,-460.117124,-460.108365,-460.107421,-460.150133,9
103291,CC1(CO)C2CC1(C)O2,1.5619,78.48,-0.2335,0.0678,0.3013,0.180363,36.384,-424.159149,-424.149672,-424.148728,-424.192879,9
103292,CC1(CO)C2CC1(O)C2,2.8945,78.29,-0.2511,0.0657,0.3167,0.182337,35.573,-424.167174,-424.158226,-424.157282,-424.200178,9
103293,CC1(CO)N2CC1(O)C2,3.0942,75.02,-0.251,0.0596,0.3107,0.170581,34.868,-440.19443,-440.18545,-440.184506,-440.227749,9
103294,CC12CC(C1)C2(C)CO,1.502,85.76,-0.256,0.0705,0.3265,0.205068,37.329,-388.237306,-388.227706,-388.226762,-388.27122,9
103295,CC12CC(C1)C2(O)CO,2.3035,79.16,-0.2459,0.0603,0.3062,0.181951,35.642,-424.173991,-424.164953,-424.164009,-424.207159,9
103296,CC12CC(O1)C2(O)CO,1.7518,71.32,-0.2496,0.0745,0.3241,0.157609,34.128,-460.095913,-460.087161,-460.086216,-460.128982,9
103297,CC12CN(C1)C2(C)CO,2.8394,82.06,-0.234,0.0698,0.3038,0.193887,36.135,-404.264754,-404.255461,-404.254517,-404.298395,9
103298,CCC1(C)C2CC1(C)C2,0.248,92.94,-0.2724,0.0857,0.3581,0.228365,38.614,-352.314753,-352.304951,-352.304007,-352.348726,9
103299,CCC1(C)C2CC1(C)O2,1.8453,85.55,-0.2295,0.0842,0.3137,0.203618,37.662,-388.236466,-388.22672,-388.225776,-388.270582,9
103300,CCC1(C)C2CC1(O)C2,1.1957,85.55,-0.2554,0.0778,0.3332,0.205058,37.368,-388.242452,-388.232941,-388.231996,-388.276198,9
103301,CCC1(C)N2CC1(O)C2,1.458,82.13,-0.2372,0.071,0.3082,0.19342,36.545,-404.271258,-404.26181,-404.260866,-404.305127,9
103302,CCC1(O)C2CC1(C)C2,1.2598,86.08,-0.2536,0.0699,0.3236,0.20457,37.553,-388.249759,-388.240114,-388.23917,-388.283795,9
103303,CCC1(O)C2CC1(C)O2,1.7555,78.58,-0.2477,0.0834,0.3311,0.180543,35.816,-424.173662,-424.164453,-424.163508,-424.207272,9
103304,CCC1(O)C2CC1(O)C2,1.8182,78.33,-0.2486,0.0659,0.3146,0.181533,36.055,-424.178817,-424.169733,-424.168789,-424.211922,9
103305,COC1(C)C2CC1(C)C2,0.835,86.25,-0.2469,0.0896,0.3365,0.204099,37.189,-388.239381,-388.229641,-388.228697,-388.273702,9
103306,COC1(C)C2CC1(C)O2,1.5139,79.04,-0.2289,0.0826,0.3115,0.179431,36.194,-424.158654,-424.149071,-424.148127,-424.192675,9
103307,COC1(C)C2CC1(O)C2,1.6927,78.57,-0.2491,0.0828,0.3319,0.180792,35.849,-424.167306,-424.157891,-424.156946,-424.201466,9
103308,OCC1(O)C2CC1(O)C2,0.8206,70.97,-0.2383,0.055,0.2933,0.15917,33.831,-460.103691,-460.095199,-460.094255,-460.136462,9
103309,CC1(CO)C2CC1C2=O,2.4155,75.56,-0.2439,0.0081,0.252,0.158298,33.448,-422.983215,-422.974496,-422.973551,-423.016376,9
103310,CC1(CO)C2NC1C2=O,2.7005,73.0,-0.2436,0.012,0.2556,0.146732,32.658,-439.01979,-439.01125,-439.010306,-439.052673,9
103311,CC1(CO)C2OC1C2=O,3.621,68.79,-0.2531,-0.0039,0.2492,0.133437,32.37,-458.892116,-458.883572,-458.882628,-458.925006,9
103312,CCC1(C)C2CC1C2=O,3.1631,82.73,-0.237,0.0151,0.2521,0.181678,34.71,-387.060565,-387.051599,-387.050655,-387.094064,9
103313,CCC1(C)C2NC1C2=O,2.0394,80.05,-0.246,0.0056,0.2515,0.169996,34.066,-403.098619,-403.089678,-403.088734,-403.132155,9
103314,CCC1(C)C2OC1C2=O,3.1447,75.83,-0.2555,-0.0086,0.2469,0.156745,33.742,-422.971928,-422.962995,-422.96205,-423.005396,9
103315,CCC1(O)C2CC1C2=O,4.101,75.88,-0.2367,0.0182,0.2549,0.157836,33.6,-422.992216,-422.983531,-422.982587,-423.025284,9
103316,CCC1(O)C2NC1C2=O,3.1633,73.04,-0.2455,0.0059,0.2514,0.146288,32.937,-439.027991,-439.019323,-439.018379,-439.061156,9
103317,CCC1(O)C2OC1C2=O,3.9751,68.99,-0.2553,-0.0104,0.2449,0.132967,32.602,-458.900533,-458.891849,-458.890905,-458.933756,9
103318,COC1(C)C2CC1C2=O,2.9671,75.96,-0.2392,0.009,0.2482,0.157477,33.228,-422.981498,-422.972734,-422.97179,-423.014787,9
103319,COC1(C)C2NC1C2=O,1.7377,73.41,-0.2425,-0.0016,0.2409,0.145905,32.621,-439.009618,-439.000947,-439.000003,-439.043129,9
103320,COC1(C)C2OC1C2=O,3.2644,69.1,-0.2571,-0.0152,0.2419,0.132412,32.282,-458.8836,-458.874789,-458.873845,-458.917367,9
103321,OCC1(O)C2CC1C2=O,2.8774,68.75,-0.2455,0.0097,0.2552,0.135083,31.676,-458.914398,-458.906279,-458.905334,-458.946863,9
103322,OCC1(O)C2NC1C2=O,3.1213,65.96,-0.251,0.0001,0.2511,0.123757,30.891,-474.952317,-474.944287,-474.943343,-474.984809,9
103323,OCC1(O)C2OC1C2=O,4.7715,62.05,-0.2569,-0.0118,0.2451,0.110127,30.792,-494.82399,-494.815803,-494.814858,-494.85669,9
103324,CC1(CO)C2CC1C2O,0.8476,79.11,-0.2441,0.0765,0.3207,0.181854,35.735,-424.153418,-424.144118,-424.143174,-424.187266,9
103325,CC1(CO)C2NC1C2O,3.5395,75.41,-0.2429,0.0538,0.2967,0.170941,34.268,-440.195616,-440.186943,-440.185999,-440.228335,9
103326,CC1(CO)C2OC1C2O,2.832,71.13,-0.2429,0.0459,0.2888,0.157802,33.969,-460.074516,-460.065793,-460.064849,-460.10736,9
103327,CC1C2CC1C2(C)CO,1.2288,86.74,-0.2608,0.0742,0.335,0.205294,37.02,-388.226961,-388.217388,-388.216444,-388.260985,9
103328,CC1C2CC1C2(O)CO,2.1663,79.54,-0.2471,0.0604,0.3074,0.182337,35.281,-424.164948,-424.156034,-424.15509,-424.198025,9
103329,CC1C2NC1C2(O)CO,3.3016,76.47,-0.2191,0.0578,0.2769,0.169989,35.258,-440.197486,-440.188259,-440.187315,-440.231127,9
103330,CC1C2OC1C2(C)CO,1.5885,79.0,-0.2378,0.0688,0.3067,0.180699,35.93,-424.15064,-424.14128,-424.140336,-424.184306,9
103331,CC1C2OC1C2(O)CO,1.842,72.21,-0.2354,0.0561,0.2915,0.157455,34.216,-460.085465,-460.076629,-460.075684,-460.118523,9
103332,CCC1(C)C2CC1C2C,0.1009,93.14,-0.2744,0.0915,0.3659,0.229076,38.017,-352.297241,-352.28757,-352.286625,-352.331313,9
103333,CCC1(C)C2CC1C2O,1.6262,85.46,-0.2504,0.078,0.3284,0.205632,36.794,-388.229473,-388.220152,-388.219208,-388.263074,9
103334,CCC1(C)C2OC1C2C,1.8877,85.78,-0.2338,0.0764,0.3101,0.204006,37.188,-388.217672,-388.207925,-388.206981,-388.252115,9
103335,CCC1(C)C2OC1C2O,1.6047,78.94,-0.2411,0.0599,0.301,0.18043,36.021,-424.150248,-424.140784,-424.13984,-424.184403,9
103336,CCC1(O)C2CC1C2C,1.3691,86.62,-0.2513,0.0733,0.3246,0.205081,37.035,-388.237863,-388.228449,-388.227505,-388.271524,9
103337,CCC1(O)C2CC1C2O,2.9062,78.6,-0.2401,0.0608,0.3009,0.182489,34.853,-424.175157,-424.166529,-424.165585,-424.207959,9
103338,CCC1(O)C2CC1N2C,2.1264,83.48,-0.227,0.0933,0.3203,0.19341,35.685,-404.274724,-404.265688,-404.264743,-404.308119,9
103339,CCC1(O)C2NC1C2O,1.9536,75.4,-0.2404,0.0525,0.2929,0.170759,34.269,-440.212148,-440.203522,-440.202578,-440.245072,9
103340,CCC1(O)C2OC1C2C,1.729,79.28,-0.2352,0.0592,0.2944,0.180176,36.144,-424.155605,-424.146152,-424.145208,-424.189481,9
103341,CCC1(O)C2OC1C2O,3.0273,71.41,-0.2439,0.0434,0.2873,0.157589,33.924,-460.089899,-460.081264,-460.08032,-460.122847,9
103342,CN1C2CC1C2(C)CO,1.8719,83.19,-0.2003,0.0618,0.2621,0.192958,36.402,-404.242383,-404.232897,-404.231953,-404.276453,9
103343,CN1C2CC1C2(O)CO,3.1518,76.86,-0.1963,0.0538,0.25,0.169701,34.86,-440.18467,-440.175658,-440.174713,-440.218171,9
103344,COC1(C)C2CC1C2C,1.1177,86.23,-0.2455,0.0934,0.3389,0.204773,36.593,-388.222855,-388.213316,-388.212372,-388.256894,9
103345,COC1(C)C2CC1C2O,2.1205,79.26,-0.2455,0.0758,0.3213,0.180994,35.503,-424.156602,-424.14732,-424.146376,-424.190553,9
103346,COC1(C)C2CC1N2C,0.9946,83.83,-0.2099,0.0941,0.304,0.192153,36.215,-404.257516,-404.248032,-404.247088,-404.291486,9
103347,COC1(C)C2NC1C2O,2.276,76.13,-0.2378,0.0656,0.3034,0.169261,34.843,-440.187571,-440.178404,-440.17746,-440.221079,9
103348,COC1(C)C2OC1C2C,1.525,79.51,-0.2344,0.0708,0.3053,0.179855,35.731,-424.133638,-424.124062,-424.123118,-424.168319,9
103349,COC1(C)C2OC1C2O,1.8752,71.99,-0.2398,0.0554,0.2952,0.156192,34.49,-460.066218,-460.057007,-460.056063,-460.09998,9
103350,OCC1(O)C2CC1C2O,2.0244,71.41,-0.2487,0.0486,0.2972,0.159538,33.084,-460.097267,-460.089111,-460.088167,-460.129621,9
103351,OCC1(O)C2NC1C2O,1.9359,68.09,-0.2434,0.0502,0.2937,0.148229,32.207,-476.13817,-476.130158,-476.129214,-476.17043,9
103352,OCC1(O)C2OC1C2O,3.6942,64.38,-0.2446,0.0446,0.2892,0.134737,32.122,-496.014565,-496.006399,-496.005455,-496.047005,9
103353,CC1(CO)C2CC1C=C2,1.4052,81.95,-0.2246,0.0072,0.2319,0.183131,33.917,-387.045615,-387.037195,-387.036251,-387.078222,9
103354,CC1(CO)C2OC1C=C2,2.891,74.62,-0.2317,-0.0013,0.2304,0.15851,32.687,-422.965264,-422.956933,-422.955988,-422.997979,9
103355,CCC1(C)C2CC1C=C2,0.2267,89.29,-0.2204,0.0159,0.2363,0.20634,35.246,-351.122063,-351.113325,-351.112381,-351.155305,9
103356,CCC1(C)C2OC1C=C2,1.7495,81.7,-0.2314,-0.0005,0.2308,0.181918,34.012,-387.043917,-387.035386,-387.034441,-387.076667,9
103357,CCC1(O)C2CC1C=C2,1.4491,82.33,-0.2185,0.0209,0.2393,0.182524,34.145,-387.054472,-387.046027,-387.045083,-387.086991,9
103358,CCC1(O)C2NC1C=C2,0.8527,78.82,-0.2112,0.0092,0.2203,0.171122,33.487,-403.09622,-403.087769,-403.086825,-403.128941,9
103359,CCC1(O)C2OC1C=C2,1.9811,74.91,-0.2323,0.0046,0.2369,0.157996,32.977,-422.975491,-422.967066,-422.966122,-423.008234,9
103360,COC1(C)C2CC1C=C2,1.0435,82.83,-0.2191,0.0137,0.2328,0.182285,33.757,-387.044987,-387.036515,-387.035571,-387.077633,9
103361,COC1(C)C2NC1C=C2,1.3217,80.1,-0.2172,0.0039,0.2211,0.170851,33.087,-403.081735,-403.073365,-403.072421,-403.114496,9
103362,COC1(C)C2OC1C=C2,2.5803,75.36,-0.2314,-0.0022,0.2292,0.157635,32.544,-422.95942,-422.951022,-422.950078,-422.992262,9
103363,OCC1(O)C2CC1C=C2,2.438,74.94,-0.2392,-0.0032,0.2361,0.160275,31.848,-422.984805,-422.977091,-422.976147,-423.016622,9
103364,OCC1(O)C2NC1C=C2,1.2648,71.74,-0.2131,0.0076,0.2206,0.148476,31.515,-439.021312,-439.013465,-439.012521,-439.053341,9
103365,OCC1(O)C2OC1C=C2,2.1807,67.82,-0.2344,0.0024,0.2368,0.135378,30.991,-458.900115,-458.892315,-458.891371,-458.932135,9
103366,CC1(CO)C2CC1CC2,1.5302,84.14,-0.2568,0.0623,0.3192,0.207733,34.961,-388.27443,-388.265793,-388.264849,-388.307212,9
103367,CC1(CO)C2CC1OC2,1.5996,77.18,-0.2405,0.0681,0.3086,0.183455,33.588,-424.192984,-424.184487,-424.183543,-424.22596,9
103368,CC1(CO)C2CCC1O2,1.3252,77.02,-0.2454,0.0676,0.313,0.183259,33.774,-424.201552,-424.19302,-424.192076,-424.234263,9
103369,CCC1(C)C2CC1CC2,0.0879,91.58,-0.2733,0.0819,0.3552,0.23087,36.299,-352.35175,-352.342732,-352.341788,-352.385606,9
103370,CCC1(C)C2CC1OC2,1.6525,84.41,-0.2339,0.0838,0.3177,0.206828,34.814,-388.270449,-388.261786,-388.260841,-388.303312,9
103371,CCC1(C)C2CCC1O2,1.7106,84.01,-0.2417,0.0799,0.3217,0.206669,34.995,-388.277897,-388.269143,-388.268198,-388.310972,9
103372,CCC1(O)C2CC1CC2,1.3241,84.65,-0.253,0.0701,0.3232,0.207265,35.14,-388.288154,-388.279521,-388.278577,-388.320816,9
103373,CCC1(O)C2CC1OC2,1.5174,77.24,-0.2406,0.0789,0.3195,0.183558,33.2,-424.20787,-424.199663,-424.198719,-424.240331,9
103374,CCC1(O)C2CCC1O2,1.5607,76.77,-0.2482,0.0786,0.3268,0.183331,33.455,-424.209854,-424.201533,-424.200589,-424.242467,9
103375,COC1(C)C2CC1CC2,1.0347,84.84,-0.2434,0.0833,0.3266,0.206835,34.823,-388.272718,-388.264009,-388.263065,-388.305613,9
103376,COC1(C)C2CC1OC2,0.8927,77.74,-0.2293,0.0861,0.3153,0.18238,33.501,-424.189821,-424.181167,-424.180223,-424.223259,9
103377,COC1(C)C2CCC1O2,1.7165,77.44,-0.2405,0.0812,0.3216,0.182553,33.493,-424.200635,-424.192052,-424.191108,-424.233524,9
103378,OCC1(O)C2CC1CC2,2.4537,76.98,-0.2557,0.0581,0.3138,0.184374,33.458,-424.211723,-424.203508,-424.202564,-424.244018,9
103379,OCC1(O)C2CC1OC2,1.9372,69.98,-0.2501,0.0706,0.3207,0.16081,31.336,-460.131723,-460.124025,-460.12308,-460.163636,9
103380,OCC1(O)C2CCC1O2,3.9531,70.18,-0.2416,0.0523,0.2939,0.159831,32.223,-460.125326,-460.117243,-460.116299,-460.157639,9
103381,CC1(CO)C2CC2C1=O,3.7876,75.54,-0.2438,-0.0196,0.2242,0.158535,33.402,-423.01666,-423.007955,-423.007011,-423.049596,9
103382,CC1(CO)C2CN2C1=O,3.6883,71.34,-0.2505,-0.0209,0.2296,0.146739,32.726,-439.061082,-439.05237,-439.051426,-439.094165,9
103383,CC1(CO)C2NC2C1=O,4.1184,72.12,-0.2435,-0.0287,0.2148,0.146717,32.821,-439.049237,-439.040582,-439.039638,-439.082193,9
103384,CC1(CO)C2OC2C1=O,2.6159,67.94,-0.2516,-0.0409,0.2108,0.133873,32.119,-458.929411,-458.92082,-458.919876,-458.962389,9
103385,CC1(CO)N2CC2C1=O,2.8851,72.36,-0.2476,-0.0328,0.2148,0.146718,32.613,-439.053827,-439.04527,-439.044326,-439.086609,9
103386,CCC1(C)C2CC2C1=O,3.0222,82.5,-0.232,-0.0087,0.2233,0.181386,35.3,-387.090195,-387.08094,-387.079996,-387.123852,9
103387,CCC1(C)C2CN2C1=O,3.7261,78.23,-0.2398,-0.01,0.2299,0.169889,34.356,-403.136503,-403.127376,-403.126432,-403.170085,9
103388,CCC1(C)C2NC2C1=O,3.5299,79.09,-0.2316,-0.0174,0.2142,0.169651,34.67,-403.12418,-403.114989,-403.114045,-403.157827,9
103389,CCC1(C)C2OC2C1=O,2.7061,74.97,-0.2386,-0.0292,0.2094,0.156771,33.963,-423.005501,-422.996357,-422.995412,-423.039211,9
103390,CCC1(C)N2CC2C1=O,1.9061,79.24,-0.2381,-0.0217,0.2164,0.169438,34.544,-403.12822,-403.119038,-403.118094,-403.161966,9
103391,CCC1(O)C2CC2C1=O,2.3928,75.53,-0.2351,-0.016,0.2191,0.157553,34.208,-423.016778,-423.007697,-423.006753,-423.050424,9
103392,CCC1(O)C2CN2C1=N,1.8593,76.28,-0.2465,-0.0012,0.2453,0.158219,34.21,-419.164115,-419.155047,-419.154103,-419.197604,9
103393,CCC1(O)C2CN2C1=O,3.2526,71.29,-0.2398,-0.0194,0.2203,0.145823,33.413,-439.060431,-439.051429,-439.050485,-439.093996,9
103394,CCC1(O)C2NC2C1=O,2.4376,72.07,-0.2362,-0.0244,0.2118,0.145844,33.561,-439.04992,-439.040906,-439.039962,-439.08355,9
103395,CCC1(O)C2OC2C1=O,1.2965,68.06,-0.2421,-0.0358,0.2063,0.133001,32.827,-458.930656,-458.921706,-458.920762,-458.964309,9
103396,COC1(C)C2CC2C1=O,2.183,75.95,-0.2223,-0.0141,0.2081,0.157193,33.876,-423.007368,-422.998236,-422.997292,-423.041038,9
103397,COC1(C)C2CN2C1=N,1.3517,76.8,-0.2368,0.0033,0.2401,0.158002,33.741,-419.155094,-419.146073,-419.145129,-419.188482,9
103398,COC1(C)C2CN2C1=O,2.9036,71.72,-0.2327,-0.0169,0.2157,0.145608,32.978,-439.051946,-439.042946,-439.042002,-439.085492,9
103399,COC1(C)C2NC2C1=O,2.9491,72.53,-0.2236,-0.0246,0.199,0.145215,33.308,-439.035632,-439.026498,-439.025554,-439.069595,9
103400,COC1(C)C2OC2C1=O,2.5108,68.49,-0.2306,-0.036,0.1945,0.132389,32.552,-458.916496,-458.90741,-458.906465,-458.950599,9
103401,OCC1(O)C2CC2C1=O,3.0191,68.42,-0.2331,-0.0232,0.2099,0.135166,31.933,-458.940471,-458.932137,-458.931192,-458.97324,9
103402,OCC1(O)C2CN2C1=N,2.6091,69.26,-0.2436,-0.0083,0.2352,0.136027,31.679,-455.088837,-455.080635,-455.079691,-455.121338,9
103403,OCC1(O)C2CN2C1=O,5.2966,64.72,-0.2329,-0.014,0.2189,0.122622,31.789,-474.980331,-474.97173,-474.970786,-475.01352,9
103404,OCC1(O)C2NC2C1=O,3.0484,64.85,-0.2346,-0.03,0.2046,0.123294,31.439,-474.973606,-474.96527,-474.964326,-475.006505,9
103405,OCC1(O)C2OC2C1=O,1.5019,61.06,-0.2408,-0.0408,0.2,0.110537,30.622,-494.854042,-494.845806,-494.844862,-494.886929,9
103406,CC1(CO)C(O)C2CN12,1.4354,74.28,-0.2367,0.0641,0.3008,0.169304,35.836,-440.228498,-440.218995,-440.218051,-440.262325,9
103407,CC1(CO)C2CC2C1O,2.6102,77.37,-0.2487,0.0625,0.3112,0.181276,36.531,-424.189075,-424.179542,-424.178598,-424.222829,9
103408,CC1(CO)C2NC2C1O,3.0002,74.01,-0.24,0.0683,0.3083,0.170325,35.195,-440.231248,-440.222094,-440.22115,-440.264711,9
103409,CC1(CO)C2OC2C1O,1.9009,70.01,-0.2514,0.0616,0.313,0.157328,34.623,-460.112874,-460.103721,-460.102777,-460.14645,9
103410,CC1C2CC2C1(C)CO,1.506,84.92,-0.2496,0.0743,0.3239,0.204716,37.773,-388.261428,-388.25169,-388.250746,-388.295183,9
103411,CC1C2CC2C1(O)CO,2.3862,78.04,-0.244,0.0609,0.305,0.181416,36.212,-424.195317,-424.185942,-424.184998,-424.22891,9
103412,CC1C2CN2C1(C)CO,2.6946,81.28,-0.2399,0.0785,0.3184,0.193665,36.377,-404.306503,-404.297162,-404.296218,-404.339882,9
103413,CC1C2NC2C1(C)CO,2.7438,81.74,-0.2246,0.0733,0.298,0.193126,37.055,-404.3012,-404.291539,-404.290595,-404.334993,9
103414,CC1C2NC2C1(O)CO,2.9375,74.08,-0.2429,0.0688,0.3118,0.170554,34.938,-440.238065,-440.229054,-440.22811,-440.271381,9
103415,CC1C2OC2C1(C)CO,2.7421,77.66,-0.2489,0.0683,0.3172,0.180372,36.286,-424.185268,-424.175692,-424.174748,-424.219083,9
103416,CC1C2OC2C1(O)CO,4.0191,70.84,-0.2445,0.0527,0.2971,0.15706,34.703,-460.114198,-460.105041,-460.104097,-460.14769,9
103417,CC1N2CC2C1(C)CO,1.7598,81.2,-0.2247,0.0692,0.294,0.193166,36.901,-404.299916,-404.290292,-404.289348,-404.333625,9
103418,CC1N2CC2C1(O)CO,2.6166,74.45,-0.2272,0.0543,0.2815,0.169781,35.332,-440.233182,-440.22393,-440.222986,-440.266738,9
103419,CCC1(C)C(O)C2CN12,1.8924,81.57,-0.2316,0.0623,0.2939,0.192849,37.047,-404.305651,-404.296045,-404.295101,-404.339358,9
103420,CCC1(C)C2CC2C1C,0.1924,91.84,-0.2481,0.0861,0.3341,0.228248,38.994,-352.338279,-352.328342,-352.327397,-352.372314,9
103421,CCC1(C)C2CC2C1O,1.5717,84.54,-0.2471,0.068,0.3151,0.204736,37.831,-388.266625,-388.256938,-388.255994,-388.300314,9
103422,CCC1(C)C2CN2C1C,1.6264,88.0,-0.2241,0.0775,0.3016,0.216539,38.205,-368.375936,-368.366135,-368.365191,-368.409768,9
103423,CCC1(C)C2NC2C1O,2.6259,81.18,-0.2359,0.0766,0.3125,0.193871,36.449,-404.309179,-404.299916,-404.298972,-404.342475,9
103424,CCC1(C)C2OC2C1C,1.7031,84.64,-0.2478,0.0863,0.3342,0.203902,37.554,-388.26312,-388.253329,-388.252385,-388.297218,9
103425,CCC1(C)C2OC2C1O,1.8272,77.16,-0.2467,0.0733,0.32,0.180905,35.862,-424.191373,-424.182114,-424.18117,-424.224766,9
103426,CCC1(O)C2CC2C1C,1.1514,84.82,-0.2408,0.0726,0.3134,0.204354,37.93,-388.267815,-388.258102,-388.257158,-388.30159,9
103427,CCC1(O)C2CC2C1O,1.5572,77.74,-0.2356,0.0521,0.2877,0.180863,36.731,-424.19359,-424.184077,-424.183133,-424.227308,9
103428,CCC1(O)C2CN2C1C,2.5072,81.07,-0.2234,0.066,0.2894,0.192701,37.093,-404.305095,-404.295499,-404.294554,-404.33881,9
103429,CCC1(O)C2NC2C1C,0.7121,81.58,-0.228,0.0738,0.3018,0.192842,37.235,-404.307832,-404.298167,-404.297223,-404.341685,9
103430,CCC1(O)C2NC2C1O,1.3449,73.99,-0.2343,0.0667,0.301,0.170109,35.347,-440.236977,-440.2279,-440.226955,-440.270249,9
103431,CCC1(O)C2OC2C1C,1.8413,77.61,-0.2518,0.0668,0.3186,0.18002,36.498,-424.191397,-424.181802,-424.180858,-424.225273,9
103432,CCC1(O)C2OC2C1O,0.7481,70.07,-0.2414,0.0596,0.301,0.1571,34.769,-460.11846,-460.109388,-460.108444,-460.151815,9
103433,COC1(C)C2CC2C1C,1.115,85.32,-0.2379,0.0838,0.3217,0.204184,37.477,-388.257676,-388.247973,-388.247029,-388.29141,9
103434,COC1(C)C2CC2C1O,1.2409,77.9,-0.236,0.0786,0.3146,0.181217,35.92,-424.187428,-424.178154,-424.17721,-424.220764,9
103435,COC1(C)C2CN2C1C,1.7225,81.65,-0.2286,0.0786,0.3073,0.192356,36.694,-404.298572,-404.288857,-404.287913,-404.332571,9
103436,COC1(C)C2NC2C1C,2.4045,82.02,-0.2265,0.0814,0.3078,0.192329,36.852,-404.296941,-404.287159,-404.286215,-404.331144,9
103437,COC1(C)C2NC2C1O,2.4258,74.61,-0.2266,0.0763,0.3029,0.169805,34.902,-440.225519,-440.216481,-440.215536,-440.25861,9
103438,COC1(C)C2OC2C1C,2.0598,78.05,-0.2446,0.0824,0.327,0.179528,36.105,-424.18081,-424.171095,-424.170151,-424.215123,9
103439,COC1(C)C2OC2C1O,2.393,70.61,-0.235,0.077,0.312,0.156799,34.329,-460.107556,-460.098516,-460.097572,-460.140739,9
103440,OCC1(O)C2CC2C1O,2.5026,70.46,-0.2333,0.0492,0.2825,0.15866,34.433,-460.120692,-460.111967,-460.111023,-460.153449,9
103441,OCC1(O)C2NC2C1O,2.7111,66.55,-0.2385,0.0647,0.3032,0.147948,32.846,-476.164208,-476.155898,-476.154954,-476.19674,9
103442,OCC1(O)C2OC2C1O,1.146,62.74,-0.246,0.0524,0.2984,0.134884,32.287,-496.045084,-496.03678,-496.035836,-496.077697,9
103443,CC1(CO)C2C=CCN12,2.3808,79.74,-0.2202,0.0065,0.2267,0.171381,33.18,-403.126178,-403.117689,-403.116744,-403.15901,9
103444,CC1(CO)C2CC=CC12,1.4273,83.83,-0.2212,0.0232,0.2444,0.182718,34.465,-387.08426,-387.075394,-387.07445,-387.117396,9
103445,CC1(CO)C2CN=CN12,1.3521,75.27,-0.2415,-0.0037,0.2378,0.160173,32.123,-419.187767,-419.179394,-419.17845,-419.220563,9
103446,CC1(CO)C2OC=NC12,1.1145,71.01,-0.2414,0.0118,0.2532,0.147683,31.648,-439.071626,-439.063137,-439.062193,-439.10484,9
103447,CCC1(C)C2CC=CC12,0.1781,90.35,-0.2198,0.0223,0.2422,0.206238,35.707,-351.162369,-351.153302,-351.152358,-351.195885,9
103448,CCC1(C)C2OC=NC12,1.5266,77.84,-0.2356,0.0153,0.2509,0.171154,32.913,-403.150527,-403.141903,-403.140959,-403.183698,9
103449,CCC1(O)C2CC=CC12,1.2066,83.16,-0.2172,0.0196,0.2368,0.182448,34.627,-387.088853,-387.080083,-387.079139,-387.121914,9
103450,CCC1(O)C2OC=NC12,2.2865,70.65,-0.2364,0.0109,0.2473,0.147198,31.835,-439.07403,-439.06563,-439.064686,-439.107334,9
103451,COC1(C)C2CC=CC12,0.8817,83.71,-0.216,0.0249,0.2409,0.182031,34.214,-387.080164,-387.071293,-387.070348,-387.113274,9
103452,COC1(C)C2OC=NC12,2.5342,71.23,-0.2334,0.0186,0.252,0.147045,31.371,-439.064193,-439.055822,-439.054877,-439.096904,9
103453,OCC1(O)C2CC=CC12,2.0942,76.57,-0.2129,0.0205,0.2334,0.159412,32.999,-423.011662,-423.003268,-423.002323,-423.044326,9
103454,OCC1(O)C2OC=NC12,0.6921,63.71,-0.2336,0.0041,0.2377,0.124524,29.969,-474.99793,-474.990097,-474.989153,-475.030371,9
103455,CC1(CO)C2CCC12C,1.4861,86.4,-0.2403,0.0747,0.315,0.204512,38.067,-388.261535,-388.251557,-388.250612,-388.295719,9
103456,CC1(CO)C2CCC12O,1.3592,78.98,-0.2295,0.0721,0.3015,0.180979,36.818,-424.188003,-424.178397,-424.177453,-424.221793,9
103457,CC1(CO)C2COC12C,0.3792,78.83,-0.2312,0.0675,0.2987,0.180583,36.459,-424.183051,-424.173369,-424.172425,-424.217055,9
103458,CC1(CO)C2OCC12C,3.0882,79.01,-0.2263,0.0679,0.2942,0.180476,36.477,-424.177365,-424.167609,-424.166665,-424.211445,9
103459,CC1(CO)C2OCC12O,1.5544,71.41,-0.2273,0.0573,0.2846,0.156826,35.28,-460.101233,-460.091822,-460.090878,-460.135128,9
103460,CC1(CO)N2CCC12C,2.4937,82.25,-0.2312,0.0829,0.3141,0.193315,36.892,-404.307131,-404.297504,-404.296559,-404.341035,9
103461,CC12CCC1C2(O)CO,1.0235,78.66,-0.2441,0.0596,0.3036,0.18106,36.65,-424.193085,-424.183349,-424.182405,-424.227325,9
103462,CC12COC1C2(O)CO,2.253,71.17,-0.2399,0.0544,0.2943,0.157638,34.445,-460.109466,-460.100383,-460.099439,-460.142905,9
103463,CC12OCC1C2(O)CO,1.5916,71.34,-0.238,0.0578,0.2959,0.157478,34.682,-460.113649,-460.104501,-460.103557,-460.147155,9
103464,CCC1(C)C2CCC12C,0.2166,93.06,-0.2366,0.0853,0.3219,0.228163,39.224,-352.339911,-352.329833,-352.328889,-352.374062,9
103465,CCC1(C)C2CCC12O,1.3138,85.66,-0.2259,0.074,0.2998,0.204656,37.957,-388.266014,-388.256295,-388.255351,-388.299804,9
103466,CCC1(C)C2COC12C,1.4992,85.87,-0.2244,0.0829,0.3073,0.203911,37.773,-388.262036,-388.252128,-388.251184,-388.296133,9
103467,CCC1(C)C2OCC12C,1.7615,85.8,-0.2246,0.0774,0.302,0.203895,37.741,-388.256371,-388.246373,-388.245429,-388.291074,9
103468,CCC1(C)C2OCC12O,1.1859,78.53,-0.222,0.0605,0.2826,0.180347,36.491,-424.179697,-424.170072,-424.169128,-424.214034,9
103469,CCC1(O)C2CCC12C,1.1739,86.01,-0.2346,0.0696,0.3042,0.204289,38.189,-388.268037,-388.258158,-388.257213,-388.302108,9
103470,CCC1(O)C2CCC12O,2.1466,78.39,-0.2157,0.0587,0.2744,0.180924,36.644,-424.195054,-424.185639,-424.184695,-424.22868,9
103471,CCC1(O)C2COC12C,2.0926,78.88,-0.2268,0.063,0.2898,0.180099,36.698,-424.187836,-424.178157,-424.177213,-424.22182,9
103472,CCC1(O)C2OCC12C,0.683,78.78,-0.2217,0.0648,0.2865,0.180299,36.577,-424.182897,-424.17325,-424.172306,-424.216868,9
103473,CCC1(O)C2OCC12O,1.9459,71.2,-0.219,0.0492,0.2682,0.156774,35.219,-460.10646,-460.097211,-460.096267,-460.140056,9
103474,COC1(C)C2CCC12C,1.0303,86.26,-0.2337,0.0874,0.3211,0.203951,37.771,-388.260172,-388.250242,-388.249298,-388.294168,9
103475,COC1(C)C2CCC12O,1.0439,78.64,-0.2368,0.0734,0.3102,0.180277,36.662,-424.185027,-424.175342,-424.174398,-424.218784,9
103476,COC1(C)C2COC12C,2.5252,79.29,-0.2255,0.0798,0.3052,0.179737,36.267,-424.175837,-424.166142,-424.165198,-424.209708,9
103477,COC1(C)C2OCC12C,1.5909,78.89,-0.221,0.0731,0.2941,0.179883,36.209,-424.174181,-424.164442,-424.163498,-424.208157,9
103478,COC1(C)C2OCC12O,1.5097,71.63,-0.2202,0.0584,0.2786,0.156307,34.963,-460.09671,-460.087335,-460.086391,-460.130317,9
103479,OCC1(O)C2CCC12O,1.4052,71.19,-0.2161,0.0485,0.2646,0.158607,34.367,-460.117971,-460.109276,-460.108331,-460.150814,9
103480,OCC1(O)C2NCC12O,1.5315,67.57,-0.2041,0.0592,0.2634,0.146915,34.198,-476.150522,-476.141703,-476.140759,-476.183605,9
103481,OCC1(O)C2OCC12O,1.6067,63.94,-0.2258,0.039,0.2647,0.134193,33.037,-496.028033,-496.019444,-496.0185,-496.060959,9
103482,CC1(CO)C2CCCC12,1.2325,85.28,-0.2537,0.0747,0.3284,0.206566,36.11,-388.289615,-388.280072,-388.279128,-388.323851,9
103483,CC1(CO)C2CCCN12,2.5558,81.22,-0.2264,0.0743,0.3007,0.195573,34.715,-404.332559,-404.323492,-404.322548,-404.366226,9
103484,CC1(CO)C2CCOC12,2.4896,78.07,-0.2292,0.0655,0.2948,0.182496,34.538,-424.208002,-424.198884,-424.19794,-424.241657,9
103485,CC1(CO)C2COCC12,2.4504,78.47,-0.2393,0.0719,0.3112,0.18279,34.313,-424.212773,-424.203767,-424.202822,-424.246053,9
103486,CC1(CO)C2OCOC12,0.8247,70.98,-0.2466,0.0648,0.3114,0.158325,32.954,-460.128377,-460.119393,-460.118449,-460.162304,9
103487,CCC1(C)C2CCCC12,0.172,91.85,-0.251,0.0776,0.3286,0.230386,37.217,-352.366784,-352.357233,-352.356289,-352.400801,9
103488,CCC1(C)C2CCOC12,1.4048,85.27,-0.2288,0.0857,0.3145,0.206067,35.724,-388.286335,-388.276994,-388.27605,-388.320359,9
103489,CCC1(C)C2COCC12,1.4467,85.08,-0.2417,0.0822,0.3239,0.206334,35.558,-388.290015,-388.280759,-388.279814,-388.323726,9
103490,CCC1(C)C2OCOC12,1.0858,78.03,-0.2428,0.0904,0.3332,0.181937,34.143,-424.207925,-424.198882,-424.197938,-424.241583,9
103491,CCC1(O)C2CCCC12,1.3933,84.57,-0.2421,0.0701,0.3121,0.206375,36.233,-388.293631,-388.284286,-388.283342,-388.327529,9
103492,CCC1(O)C2CCOC12,0.4862,77.98,-0.226,0.0722,0.2982,0.182258,34.632,-424.212083,-424.203037,-424.202093,-424.245798,9
103493,CCC1(O)C2COCC12,1.2506,77.81,-0.2436,0.0695,0.3131,0.182562,34.468,-424.215889,-424.206945,-424.206,-424.249188,9
103494,CCC1(O)C2OCOC12,1.1756,70.76,-0.2392,0.0639,0.3031,0.158047,33.057,-460.132091,-460.123266,-460.122322,-460.165949,9
103495,COC1(C)C2CCCC12,1.0119,85.11,-0.2337,0.0786,0.3123,0.206227,35.683,-388.287007,-388.277714,-388.27677,-388.320582,9
103496,COC1(C)C2CCOC12,0.8103,77.88,-0.215,0.082,0.297,0.182138,34.186,-424.203784,-424.194666,-424.193721,-424.237309,9
103497,COC1(C)C2COCC12,2.2633,78.45,-0.2297,0.0772,0.3069,0.18195,34.095,-424.204465,-424.195318,-424.194374,-424.238109,9
103498,COC1(C)C2OCOC12,1.7538,70.89,-0.2216,0.0806,0.3022,0.157781,32.742,-460.119237,-460.110305,-460.109361,-460.152709,9
103499,OCC1(O)C2CCCC12,0.9491,77.49,-0.246,0.0647,0.3107,0.183313,34.598,-424.21579,-424.206707,-424.205762,-424.249735,9
103500,OCC1(O)C2CCOC12,2.2111,71.15,-0.2207,0.0621,0.2828,0.159106,33.079,-460.133978,-460.125289,-460.124345,-460.167188,9
103501,OCC1(O)C2COCC12,1.0116,71.01,-0.2394,0.0621,0.3015,0.159531,32.836,-460.138921,-460.130361,-460.129416,-460.171897,9
103502,OCC1(O)C2OCOC12,1.5744,63.63,-0.2369,0.0628,0.2996,0.135366,31.181,-496.055709,-496.047469,-496.046525,-496.088633,9
103503,CC1(CO)C=CC2CC12,1.4843,83.1,-0.2246,0.0242,0.2488,0.182564,34.752,-387.082591,-387.073734,-387.07279,-387.115569,9
103504,CC1(CO)C=CC2CN12,0.5687,79.66,-0.2193,0.0148,0.2341,0.17071,33.918,-403.122273,-403.113574,-403.11263,-403.155103,9
103505,CC1(CO)C=CC2NC12,2.7647,79.61,-0.2295,0.0166,0.2461,0.171181,33.912,-403.121328,-403.112607,-403.111662,-403.154249,9
103506,CC1(CO)C=CC2OC12,2.7635,75.39,-0.2439,0.0027,0.2466,0.158474,33.141,-423.005003,-422.996379,-422.995435,-423.037897,9
103507,CC1(CO)N=CN2CC12,2.3813,75.07,-0.2492,-0.0095,0.2397,0.160089,32.239,-419.187013,-419.178731,-419.177786,-419.219484,9
103508,CCC1(C)C=CC2CC12,0.2111,90.32,-0.2252,0.0228,0.248,0.206043,36.008,-351.159605,-351.150573,-351.149629,-351.192827,9
103509,CCC1(C)C=CC2NC12,1.4271,86.8,-0.2299,0.0152,0.2451,0.194705,35.154,-367.199141,-367.190239,-367.189295,-367.232317,9
103510,CCC1(C)C=CC2OC12,1.7511,82.52,-0.2441,0.0014,0.2455,0.182033,34.378,-387.083096,-387.074293,-387.073348,-387.116205,9
103511,CCC1(O)C=CC2CC12,1.5058,83.26,-0.2382,0.0091,0.2472,0.182595,34.737,-387.090991,-387.082259,-387.081314,-387.12391,9
103512,CCC1(O)C=CC2NC12,2.082,79.76,-0.2375,0.0015,0.2389,0.171143,33.949,-403.129424,-403.120793,-403.119849,-403.16232,9
103513,CCC1(O)C=CC2OC12,2.0254,75.48,-0.2479,-0.0128,0.2351,0.158349,33.228,-423.011922,-423.003363,-423.002419,-423.044824,9
103514,COC1(C)C=CC2CC12,0.9235,83.8,-0.2304,0.0127,0.2432,0.181845,34.518,-387.075546,-387.066664,-387.06572,-387.108944,9
103515,COC1(C)C=CC2NC12,1.8738,80.21,-0.2309,0.0056,0.2364,0.170398,33.689,-403.110425,-403.101635,-403.100691,-403.144041,9
103516,COC1(C)C=CC2OC12,2.7722,75.94,-0.2492,-0.008,0.2412,0.157613,32.976,-422.993497,-422.984779,-422.983835,-423.02702,9
103517,OCC1(O)C=CC2CC12,2.2863,76.1,-0.2305,0.0187,0.2492,0.159459,33.131,-423.012518,-423.004185,-423.003241,-423.04496,9
103518,OCC1(O)C=CC2NC12,1.4919,72.44,-0.2346,0.0116,0.2462,0.147996,32.368,-439.05149,-439.043244,-439.0423,-439.083941,9
103519,OCC1(O)C=CC2OC12,1.5774,68.22,-0.2446,-0.0029,0.2417,0.135186,31.644,-458.933937,-458.925764,-458.924819,-458.9664,9
103520,CC1(CO)C=CCC1=O,1.8507,76.63,-0.2393,-0.0185,0.2208,0.157732,34.402,-423.053809,-423.044499,-423.043555,-423.087917,9
103521,CC1(CO)C=CNC1=O,2.5103,73.14,-0.2156,0.0006,0.2162,0.14704,33.955,-439.1261,-439.116928,-439.115984,-439.159794,9
103522,CC1(CO)N=CNC1=N,4.8813,74.38,-0.2373,-0.011,0.2263,0.148305,33.263,-435.29062,-435.281775,-435.28083,-435.323909,9
103523,CC1(CO)N=CNC1=O,3.8387,69.23,-0.2529,-0.0234,0.2295,0.136327,32.084,-455.193561,-455.184932,-455.183988,-455.226725,9
103524,CC1(CO)N=COC1=O,2.8512,64.42,-0.2739,-0.0314,0.2424,0.123685,30.983,-475.069089,-475.060617,-475.059673,-475.102163,9
103525,CCC1(C)C=CCC1=O,2.4099,83.78,-0.2358,-0.0147,0.2211,0.181323,35.612,-387.131203,-387.121745,-387.120801,-387.165505,9
103526,CCC1(C)C=CNC1=O,3.0371,80.23,-0.2152,0.0009,0.2161,0.170673,35.141,-403.203517,-403.194222,-403.193278,-403.237282,9
103527,CCC1(C)N=CNC1=N,3.2356,81.51,-0.2307,-0.0008,0.2299,0.171293,35.009,-399.365153,-399.35585,-399.354906,-399.398918,9
103528,CCC1(C)N=CNC1=O,2.3066,76.26,-0.2427,-0.0133,0.2294,0.159376,33.801,-419.268778,-419.259706,-419.258762,-419.302386,9
103529,CCC1(C)N=COC1=O,1.7749,71.27,-0.2696,-0.0253,0.2444,0.146798,32.542,-439.145892,-439.137033,-439.136089,-439.1794,9
103530,CCC1(O)C=CCC1=O,3.1583,77.12,-0.2334,-0.027,0.2063,0.157577,34.491,-423.055747,-423.046475,-423.045531,-423.090046,9
103531,CCC1(O)C=CNC1=O,4.048,73.61,-0.2248,-0.02,0.2047,0.146751,34.123,-439.126415,-439.117272,-439.116327,-439.160123,9
103532,COC1(C)C=CCC1=O,3.3687,77.46,-0.2387,-0.0227,0.216,0.156934,34.221,-423.041752,-423.032397,-423.031452,-423.076222,9
103533,COC1(C)C=CNC1=O,3.8611,74.03,-0.2229,-0.0153,0.2075,0.146101,33.826,-439.112121,-439.102869,-439.101925,-439.146347,9
103534,OCC1(O)C=CCC1=O,2.813,69.82,-0.239,-0.0284,0.2106,0.134424,32.832,-458.977459,-458.968616,-458.967671,-459.011209,9
103535,OCC1(O)C=CNC1=O,4.2212,66.55,-0.2292,-0.0274,0.2018,0.123793,32.387,-475.050319,-475.041655,-475.040711,-475.083525,9
103536,CC1(CO)C=CCC1O,1.5961,79.26,-0.2431,0.0215,0.2646,0.181595,36.592,-424.229039,-424.21947,-424.218526,-424.262919,9
103537,CC1CC=CC1(C)CO,1.4943,86.24,-0.2386,0.0204,0.2591,0.205189,37.888,-388.303832,-388.29401,-388.293066,-388.33797,9
103538,CC1CC=CC1(O)CO,2.2163,79.73,-0.2385,0.0259,0.2644,0.181682,36.461,-424.236023,-424.226515,-424.225571,-424.269906,9
103539,CC1OC=NC1(C)CO,2.1838,74.75,-0.2502,0.0137,0.264,0.170721,34.613,-440.30584,-440.296673,-440.295728,-440.339827,9
103540,CCC1(C)C=CCC1C,0.1487,93.48,-0.2346,0.0272,0.2619,0.22855,39.206,-352.379958,-352.369898,-352.368954,-352.414174,9
103541,CCC1(C)C=CCC1O,1.359,86.33,-0.2441,0.0188,0.263,0.205218,37.787,-388.305922,-388.296228,-388.295284,-388.33987,9
103542,CCC1(C)N=COC1C,1.5848,81.96,-0.2436,0.0254,0.269,0.193555,36.487,-404.379327,-404.369633,-404.368689,-404.41379,9
103543,CCC1(O)C=CCC1C,1.323,86.46,-0.2421,0.0221,0.2641,0.204664,38.182,-388.309346,-388.299418,-388.298474,-388.34365,9
103544,CCC1(O)C=CCC1O,1.1604,79.62,-0.2447,0.0193,0.264,0.180876,37.157,-424.233679,-424.223809,-424.222865,-424.268153,9
103545,COC1(C)C=CCC1C,0.9521,87.15,-0.2428,0.0158,0.2586,0.204387,37.73,-388.299601,-388.289678,-388.288734,-388.333896,9
103546,COC1(C)C=CCC1O,2.3954,79.82,-0.248,0.0062,0.2542,0.181224,36.179,-424.22837,-424.218825,-424.217881,-424.262483,9
103547,OCC1(O)C=CCC1O,1.671,72.36,-0.2417,0.0235,0.2652,0.15824,35.25,-460.158917,-460.149631,-460.148687,-460.192723,9
103548,CC1(CO)CC(=O)C1O,1.8289,71.89,-0.2511,-0.0272,0.2239,0.156081,36.342,-460.16127,-460.15129,-460.150346,-460.196051,9
103549,CC1(CO)NC(=N)C1O,2.0987,73.43,-0.247,0.0148,0.2617,0.157784,36.292,-456.329922,-456.320115,-456.31917,-456.364429,9
103550,CC1(CO)NC(=O)C1O,1.3955,68.47,-0.2548,0.0082,0.263,0.145344,35.63,-476.233567,-476.223706,-476.222762,-476.268321,9
103551,CC1(CO)OC(=N)C1N,0.681,73.04,-0.2495,0.0161,0.2656,0.158477,35.813,-456.338251,-456.328557,-456.327613,-456.37267,9
103552,CC1(CO)OC(=N)C1O,0.1521,69.45,-0.272,0.0084,0.2804,0.145262,35.19,-476.216533,-476.206795,-476.20585,-476.251279,9
103553,CC1(CO)OC(=O)C1N,2.3419,67.96,-0.248,-0.0013,0.2467,0.146434,34.821,-476.241966,-476.232443,-476.231499,-476.276232,9
103554,CC1(CO)OC(=O)C1O,2.1443,64.48,-0.2688,-0.008,0.2608,0.133251,34.145,-496.118721,-496.109177,-496.108233,-496.153236,9
103555,CC1C(=N)OC1(C)CO,1.5202,76.41,-0.2617,0.0244,0.2861,0.169356,36.134,-440.294724,-440.285028,-440.284084,-440.329079,9
103556,CC1C(=O)CC1(C)CO,3.6868,79.06,-0.2347,-0.0129,0.2219,0.179494,37.622,-424.23767,-424.227468,-424.226524,-424.272695,9
103557,CC1C(=O)CC1(O)CO,4.6419,72.28,-0.2352,-0.0143,0.2209,0.156041,36.196,-460.168063,-460.158214,-460.15727,-460.202885,9
103558,CC1C(=O)NC1(C)CO,2.2027,75.52,-0.2477,0.024,0.2717,0.169069,36.829,-440.312046,-440.302057,-440.301113,-440.346785,9
103559,CC1C(=O)OC1(C)CO,3.1471,71.31,-0.2715,0.0068,0.2783,0.157317,35.124,-460.199198,-460.189652,-460.188707,-460.233446,9
103560,CCC1(C)CC(=O)C1C,2.8987,85.85,-0.234,-0.0121,0.2219,0.202974,38.925,-388.314672,-388.304269,-388.303324,-388.349714,9
103561,CCC1(C)CC(=O)C1O,2.2799,78.7,-0.2475,-0.0244,0.223,0.179591,37.61,-424.238777,-424.228626,-424.227682,-424.273511,9
103562,CCC1(C)CC(=O)N1C,3.9742,83.38,-0.2365,0.0415,0.278,0.19244,37.724,-404.387033,-404.376715,-404.375771,-404.42215,9
103563,CCC1(C)NC(=O)C1C,3.8863,82.86,-0.2392,0.0389,0.2781,0.192382,38.298,-404.388923,-404.378593,-404.377649,-404.424101,9
103564,CCC1(C)NC(=O)C1O,2.9956,75.69,-0.2486,0.021,0.2696,0.16862,37.12,-440.311963,-440.301779,-440.300835,-440.347043,9
103565,CCC1(C)OC(=N)C1C,2.9065,83.66,-0.255,0.0329,0.2878,0.192522,37.733,-404.370872,-404.360769,-404.359825,-404.405612,9
103566,CCC1(C)OC(=N)C1N,1.7835,80.19,-0.2439,0.0239,0.2678,0.181618,37.41,-420.414899,-420.404792,-420.403847,-420.449761,9
103567,CCC1(C)OC(=N)C1O,1.751,76.6,-0.2663,0.0159,0.2822,0.168605,36.674,-440.294187,-440.284161,-440.283217,-440.329035,9
103568,CCC1(C)OC(=O)C1C,4.2532,78.48,-0.2637,0.0158,0.2795,0.180511,36.707,-424.275437,-424.265485,-424.264541,-424.310092,9
103569,CCC1(C)OC(=O)C1N,3.2667,75.03,-0.2422,0.007,0.2491,0.169761,36.331,-440.31857,-440.308692,-440.307748,-440.353176,9
103570,CCC1(C)OC(=O)C1O,2.8787,71.51,-0.2665,-0.0009,0.2656,0.156491,35.677,-460.196438,-460.186496,-460.185552,-460.23145,9
103571,CCC1(O)CC(=O)C1C,3.0339,78.8,-0.2354,-0.0154,0.2201,0.179267,37.806,-424.243421,-424.233276,-424.232332,-424.27822,9
103572,CCC1(O)CC(=O)C1O,2.8163,71.57,-0.2494,-0.0302,0.2192,0.155745,36.518,-460.166095,-460.156199,-460.155255,-460.200623,9
103573,CN1C(=O)CC1(C)CO,2.4474,76.25,-0.2412,0.0349,0.2761,0.168878,36.532,-440.31005,-440.299886,-440.298942,-440.345145,9
103574,COC1(C)CC(=O)C1C,3.4238,79.49,-0.2355,-0.0134,0.2221,0.178922,37.432,-424.232748,-424.222564,-424.22162,-424.267687,9
103575,COC1(C)CC(=O)C1O,4.2532,72.19,-0.2302,-0.0218,0.2084,0.155774,35.927,-460.156076,-460.146323,-460.145379,-460.190422,9
103576,OCC1(O)CC(=O)C1O,2.6071,64.57,-0.2485,-0.0314,0.2171,0.132774,34.773,-496.090406,-496.080964,-496.08002,-496.124504,9
103577,CC1(CO)CC(=O)C=C1,3.7937,78.28,-0.2352,-0.042,0.1932,0.158258,34.086,-423.061016,-423.051908,-423.050964,-423.095127,9
103578,CC1(CO)NC(=O)C=C1,2.9764,74.56,-0.2477,-0.0342,0.2135,0.147751,33.327,-439.130971,-439.122226,-439.121281,-439.16418,9
103579,CC1(CO)OC(=N)C=C1,3.9099,76.7,-0.2469,-0.0387,0.2082,0.147486,32.829,-439.108863,-439.100281,-439.099337,-439.141934,9
103580,CC1(CO)OC(=O)C=C1,3.8761,70.83,-0.2737,-0.0498,0.2239,0.135349,31.836,-459.014109,-459.005687,-459.004743,-459.047062,9
103581,CCC1(C)CC(=O)C=C1,3.7141,85.42,-0.2345,-0.0434,0.1911,0.181765,35.342,-387.137018,-387.127704,-387.12676,-387.171429,9
103582,CCC1(C)NC(=O)C=C1,4.3977,81.72,-0.24,-0.0253,0.2147,0.170705,35.018,-403.207672,-403.198461,-403.197517,-403.241488,9
103583,CCC1(C)OC(=O)C=C1,4.7134,77.88,-0.2649,-0.041,0.2239,0.158365,33.521,-423.090085,-423.081218,-423.080274,-423.123497,9
103584,CCC1(O)CC(=O)C=C1,2.4567,78.3,-0.241,-0.0542,0.1867,0.158029,34.231,-423.064919,-423.055846,-423.054902,-423.099069,9
103585,COC1(C)CC(=O)C=C1,4.03,78.84,-0.2395,-0.0502,0.1893,0.157581,33.883,-423.051977,-423.042851,-423.041907,-423.086257,9
103586,COC1(C)OC(=N)C=C1,3.1606,76.67,-0.255,-0.0379,0.2171,0.146502,32.938,-439.103493,-439.094696,-439.093752,-439.136918,9
103587,COC1(C)OC(=O)C=C1,3.9864,70.68,-0.2701,-0.0494,0.2207,0.134327,31.977,-459.007936,-458.999287,-458.998343,-459.041262,9
103588,OCC1(O)CC(=O)C=C1,4.5997,71.08,-0.2392,-0.0466,0.1926,0.134978,32.554,-458.98926,-458.980627,-458.979683,-459.022716,9
103589,CC1(CC(C1)(C)CO)C,1.4271,88.75,-0.256,0.066,0.322,0.226571,41.261,-389.49121,-389.480445,-389.479501,-389.526629,9
103590,CC1(C)CC(C)(CO)O1,2.5525,81.66,-0.2443,0.0706,0.3149,0.202957,39.489,-425.430448,-425.420121,-425.419177,-425.46507,9
103591,CC1(CC(C1)(CO)O)C,2.4225,81.47,-0.2549,0.0587,0.3136,0.203261,39.841,-425.422377,-425.412083,-425.411138,-425.456858,9
103592,CC1(O)CC(C)(CO)C1,1.7643,81.77,-0.2499,0.068,0.318,0.202816,40.193,-425.419708,-425.409184,-425.40824,-425.45498,9
103593,CC1(O)CC(O)(CO)C1,3.652,75.16,-0.2427,0.0556,0.2983,0.180032,38.246,-461.352585,-461.342761,-461.341817,-461.386519,9
103594,CCC1(CC(C1)(C)C)C,0.0368,95.96,-0.2687,0.0729,0.3416,0.250108,42.47,-353.568078,-353.557144,-353.5562,-353.603498,9
103595,CCC1(C)CC(C)(C)O1,1.4033,88.93,-0.2374,0.0753,0.3126,0.225822,41.301,-389.505566,-389.494733,-389.493788,-389.540775,9
103596,CCC1(C)CC(C)(O)C1,1.3074,89.09,-0.2503,0.0711,0.3214,0.226228,41.523,-389.497368,-389.486663,-389.485719,-389.532229,9
103597,CCC1(CC(C1)(C)C)O,1.3382,89.1,-0.2494,0.0678,0.3172,0.226212,41.508,-389.498733,-389.488007,-389.487063,-389.533681,9
103598,CCC1(O)CC(C)(O)C1,0.3898,82.02,-0.2482,0.0667,0.3149,0.202633,40.372,-425.427418,-425.416976,-425.416032,-425.46203,9
103599,CC1(CC(C1)(C)OC)C,1.0229,89.37,-0.2404,0.0784,0.3187,0.225871,41.119,-389.486841,-389.476091,-389.475147,-389.521984,9
103600,COC1(C)CC(C)(O)C1,2.4339,82.33,-0.2437,0.0733,0.317,0.202666,39.641,-425.417417,-425.407187,-425.406242,-425.451605,9
103601,CC1(CO)CC(O)C1=O,2.2141,71.8,-0.2377,-0.0417,0.196,0.157068,35.591,-460.160101,-460.150422,-460.149477,-460.194559,9
103602,CC1CC(C)(CO)C1=O,3.2468,79.0,-0.2407,-0.0264,0.2142,0.180515,36.882,-424.242702,-424.232698,-424.231754,-424.277485,9
103603,CC1CC(O)(CO)C1=O,2.2154,71.99,-0.2309,-0.0341,0.1968,0.157166,35.306,-460.16834,-460.15875,-460.157806,-460.202896,9
103604,CC1NC(C)(CO)C1=O,3.0691,75.72,-0.2396,-0.0319,0.2077,0.168977,36.412,-440.284413,-440.274534,-440.27359,-440.318951,9
103605,CC1OC(C)(CO)C1=O,1.624,72.38,-0.2502,-0.0345,0.2157,0.156118,35.637,-460.167307,-460.157445,-460.1565,-460.202104,9
103606,CCC1(C)CC(C)C1=O,2.5561,86.2,-0.2286,-0.0132,0.2154,0.203302,38.797,-388.316534,-388.305959,-388.305014,-388.352117,9
103607,CCC1(C)CC(O)C1=O,2.289,78.84,-0.2429,-0.0268,0.2161,0.1798,37.6,-424.237834,-424.227549,-424.226605,-424.272857,9
103608,CCC1(C)CN(C)C1=O,3.3287,84.34,-0.2386,0.0409,0.2795,0.192768,37.51,-404.385723,-404.37527,-404.374326,-404.421041,9
103609,CCC1(C)NC(C)C1=O,2.46,83.12,-0.2347,-0.0194,0.2153,0.191832,38.204,-404.359943,-404.349509,-404.348565,-404.39529,9
103610,CCC1(C)OC(C)C1=O,1.1331,79.46,-0.2441,-0.0255,0.2186,0.179096,37.373,-424.244441,-424.234092,-424.233148,-424.279865,9
103611,CCC1(O)CC(C)C1=O,1.4326,79.13,-0.2265,-0.0251,0.2014,0.179681,37.601,-424.242017,-424.231745,-424.230801,-424.277371,9
103612,CCC1(O)CC(O)C1=O,1.9317,71.93,-0.2374,-0.0355,0.2019,0.156018,36.48,-460.162789,-460.152734,-460.15179,-460.197707,9
103613,CCC1(O)CN(C)C1=O,2.5013,77.16,-0.2397,0.0281,0.2679,0.168971,36.457,-440.311366,-440.301071,-440.300127,-440.346635,9
103614,CN1CC(C)(CO)C1=O,4.2008,77.09,-0.2497,0.0287,0.2784,0.169992,35.623,-440.310772,-440.300859,-440.299914,-440.345459,9
103615,CN1CC(O)(CO)C1=O,3.4464,70.11,-0.2384,0.0221,0.2605,0.146706,34.015,-476.236562,-476.227105,-476.226161,-476.270905,9
103616,COC1(C)CC(C)C1=O,2.0105,79.64,-0.2206,-0.0227,0.1979,0.179145,37.393,-424.2312,-424.220813,-424.219869,-424.266578,9
103617,COC1(C)CC(O)C1=O,2.1937,72.41,-0.2331,-0.034,0.1991,0.155735,36.115,-460.151608,-460.141564,-460.140619,-460.186364,9
103618,COC1(C)CN(C)C1=O,2.5526,77.73,-0.2288,0.0304,0.2592,0.168742,36.047,-440.299269,-440.28903,-440.288086,-440.334418,9
103619,OCC1(O)CC(O)C1=O,1.4193,64.83,-0.2395,-0.0442,0.1954,0.133507,34.215,-496.088825,-496.079411,-496.078467,-496.123193,9
103620,CC1(CO)CC(O)C1O,2.0299,74.08,-0.2495,0.0523,0.3018,0.180451,38.116,-461.342069,-461.331891,-461.330947,-461.376849,9
103621,CC1C(O)CC1(C)CO,1.572,81.04,-0.2514,0.0646,0.316,0.203672,39.796,-425.413546,-425.403055,-425.40211,-425.448246,9
103622,CC1C(O)CC1(O)CO,3.7583,74.71,-0.2436,0.0545,0.298,0.180798,37.719,-461.347901,-461.337998,-461.337054,-461.382114,9
103623,CC1CC(C)(CO)C1C,1.5217,88.09,-0.2546,0.068,0.3226,0.227284,40.994,-389.485729,-389.474968,-389.474024,-389.5207,9
103624,CC1CC(C)(CO)C1O,1.5799,81.23,-0.2483,0.0604,0.3086,0.203454,39.882,-425.413314,-425.402646,-425.401702,-425.448469,9
103625,CC1CC(O)(CO)C1C,2.483,80.89,-0.2526,0.0637,0.3163,0.203929,39.509,-425.418716,-425.40838,-425.407436,-425.45323,9
103626,CC1CC(O)(CO)C1O,2.9123,74.07,-0.247,0.0548,0.3018,0.180529,38.214,-461.344137,-461.334038,-461.333094,-461.378577,9
103627,CC1N(C)CC1(O)CO,2.1006,79.14,-0.2231,0.0673,0.2904,0.192106,38.395,-441.459625,-441.449368,-441.448424,-441.494409,9
103628,CC1OC(C)(CO)C1C,2.662,81.13,-0.2433,0.0731,0.3164,0.203707,39.045,-425.42216,-425.411799,-425.410855,-425.457025,9
103629,CC1OC(C)(CO)C1O,1.7317,74.2,-0.2514,0.0482,0.2996,0.180264,37.704,-461.34782,-461.337758,-461.336813,-461.382414,9
103630,CCC1(C)CC(C)C1C,0.095,95.32,-0.2668,0.0761,0.3429,0.250714,42.221,-353.562889,-353.551951,-353.551006,-353.597938,9
103631,CCC1(C)CC(C)C1O,1.3986,88.11,-0.2451,0.0644,0.3095,0.227172,41.041,-389.491185,-389.480404,-389.47946,-389.526277,9
103632,CCC1(C)CC(O)C1C,1.2174,88.59,-0.2486,0.0733,0.3219,0.227191,40.992,-389.490383,-389.479703,-389.478759,-389.52511,9
103633,CCC1(C)CC(O)C1O,1.1909,81.19,-0.2465,0.0589,0.3054,0.203977,39.396,-425.419213,-425.408817,-425.407872,-425.45411,9
103634,CCC1(C)OC(C)C1C,1.568,88.46,-0.2367,0.0772,0.3138,0.22658,40.815,-389.497598,-389.486721,-389.485777,-389.533349,9
103635,CCC1(C)OC(C)C1O,0.4516,81.42,-0.2453,0.0552,0.3005,0.203023,39.582,-425.424292,-425.413659,-425.412715,-425.459741,9
103636,CCC1(O)CC(C)C1C,1.2551,88.3,-0.2483,0.0733,0.3216,0.226733,41.285,-389.493877,-389.483054,-389.482109,-389.528944,9
103637,CCC1(O)CC(C)C1O,1.0321,81.38,-0.2452,0.0645,0.3097,0.203069,40.192,-425.420495,-425.409766,-425.408822,-425.455614,9
103638,CCC1(O)CC(O)C1C,1.9785,81.57,-0.2452,0.0731,0.3183,0.203355,39.961,-425.421143,-425.410655,-425.409711,-425.455727,9
103639,CCC1(O)CC(O)C1O,1.0668,74.21,-0.2483,0.0536,0.3018,0.17991,38.473,-461.348083,-461.337805,-461.336861,-461.383047,9
103640,COC1(C)CC(C)C1C,1.0142,89.0,-0.24,0.0789,0.3189,0.226508,40.764,-389.484775,-389.473984,-389.47304,-389.519887,9
103641,COC1(C)CC(C)C1O,2.5194,81.48,-0.2394,0.0752,0.3146,0.203415,39.228,-425.414193,-425.403792,-425.402848,-425.448855,9
103642,COC1(C)CC(O)C1C,2.5353,81.84,-0.2444,0.0713,0.3157,0.203368,39.188,-425.412449,-425.402109,-425.401165,-425.446926,9
103643,COC1(C)CC(O)C1O,3.3521,74.27,-0.2432,0.0717,0.3149,0.18036,37.297,-461.342148,-461.332326,-461.331382,-461.376438,9
103644,OCC1(O)CC(O)C1O,2.4821,67.19,-0.2484,0.05,0.2984,0.156926,36.817,-497.271149,-497.261242,-497.260297,-497.30584,9
103645,CC1(CO)CC(O)C=C1,2.19,79.98,-0.248,0.0135,0.2615,0.181584,36.659,-424.231004,-424.221304,-424.22036,-424.265574,9
103646,CC1CC(C)(CO)C=C1,1.2958,87.61,-0.234,0.029,0.263,0.204905,37.957,-388.306209,-388.296234,-388.29529,-388.340809,9
103647,CC1CC(O)(CO)C=C1,2.6688,80.25,-0.2472,0.0073,0.2545,0.181898,36.267,-424.239216,-424.229797,-424.228852,-424.273236,9
103648,CC1OC(C)(CO)C=C1,2.5428,80.45,-0.2349,0.009,0.2439,0.181151,36.154,-424.2387,-424.22924,-424.228296,-424.272698,9
103649,CCC1(C)CC(C)C=C1,0.1312,94.76,-0.235,0.0273,0.2624,0.228315,39.256,-352.382685,-352.372504,-352.37156,-352.417512,9
103650,CCC1(C)CC(O)C=C1,1.769,86.88,-0.2486,0.0103,0.2589,0.205166,37.881,-388.307181,-388.297306,-388.296362,-388.341906,9
103651,CCC1(C)OC(C)C=C1,1.2496,87.82,-0.2295,0.0185,0.2481,0.203904,37.994,-388.313488,-388.303504,-388.30256,-388.348117,9
103652,CCC1(O)CC(C)C=C1,1.1741,87.75,-0.2448,0.014,0.2588,0.204577,38.223,-388.311927,-388.301912,-388.300968,-388.346539,9
103653,CCC1(O)CC(O)C=C1,2.5643,80.08,-0.2509,0.0014,0.2523,0.181222,36.903,-424.235547,-424.225857,-424.224913,-424.269984,9
103654,COC1(C)CC(C)C=C1,1.058,88.24,-0.2418,0.0201,0.2619,0.204319,37.7,-388.300101,-388.290141,-388.289197,-388.334892,9
103655,COC1(C)CC(O)C=C1,2.5618,79.8,-0.2493,0.0013,0.2506,0.181505,35.996,-424.226456,-424.217045,-424.2161,-424.260364,9
103656,COC1(C)OC(C)C=C1,0.7046,80.47,-0.2482,0.0127,0.261,0.180201,36.26,-424.23673,-424.227067,-424.226123,-424.27106,9
103657,OCC1(O)CC(O)C=C1,3.4388,73.0,-0.2452,0.0088,0.254,0.158249,35.166,-460.160453,-460.151207,-460.150262,-460.194557,9
103658,CCC1(C)CC(O1)=NC,2.504,85.95,-0.2423,0.0365,0.2788,0.191961,37.651,-404.364297,-404.353945,-404.353,-404.399894,9
103659,CN=C1CC(C)(CO)O1,1.088,78.72,-0.2502,0.0277,0.2779,0.168872,36.04,-440.287635,-440.277717,-440.276773,-440.322718,9
103660,CC1(CO)CC(C1)C#C,0.9946,84.76,-0.2508,0.0508,0.3016,0.180218,37.705,-387.04566,-387.03568,-387.034736,-387.080294,9
103661,CC1(CO)CC(C1)C#N,3.2848,79.37,-0.2744,0.032,0.3064,0.170098,35.498,-403.154831,-403.145247,-403.144303,-403.189304,9
103662,CC1(CO)CC(N1)C#N,4.0904,76.16,-0.2568,0.0115,0.2683,0.159089,34.49,-419.197782,-419.188479,-419.187535,-419.232315,9
103663,CC1(CO)CC(O1)C#C,2.3115,77.51,-0.2525,0.0175,0.27,0.156786,35.593,-422.975232,-422.965749,-422.964805,-423.009642,9
103664,CC1(CO)CC(O1)C#N,3.9729,72.25,-0.2699,-0.0035,0.2664,0.146339,33.665,-439.080499,-439.071314,-439.07037,-439.114829,9
103665,CCC1(C)CC(C1)C#C,0.9651,92.86,-0.2519,0.0523,0.3041,0.203553,39.08,-351.123649,-351.113423,-351.112479,-351.158555,9
103666,CCC1(C)CC(C1)C#N,4.4867,87.22,-0.2984,0.0326,0.331,0.193454,36.893,-367.232624,-367.22278,-367.221836,-367.267373,9
103667,CCC1(C)CC(N1)C#N,5.0867,83.64,-0.2476,0.0196,0.2672,0.181903,36.314,-383.273053,-383.263318,-383.262374,-383.30768,9
103668,CCC1(C)CC(O1)C#C,1.6697,85.18,-0.2501,0.0263,0.2764,0.179704,37.354,-387.050718,-387.040737,-387.039793,-387.085858,9
103669,CCC1(C)CC(O1)C#N,4.4842,79.69,-0.274,0.0051,0.2791,0.169404,35.31,-403.156925,-403.147295,-403.146351,-403.191859,9
103670,CCC1(O)CC(C1)C#C,1.8692,85.79,-0.2496,0.0499,0.2994,0.180044,37.875,-387.052822,-387.042911,-387.041967,-387.08732,9
103671,CCC1(O)CC(C1)C#N,5.1885,80.27,-0.2737,0.0315,0.3051,0.169903,35.693,-403.161413,-403.151885,-403.150941,-403.195738,9
103672,COC1(C)CC(C1)C#C,0.9549,85.12,-0.245,0.0491,0.2941,0.179683,37.411,-387.041578,-387.031665,-387.030721,-387.076069,9
103673,COC1(C)CC(C1)C#N,3.7124,79.69,-0.2607,0.0302,0.291,0.169526,35.245,-403.150264,-403.140722,-403.139777,-403.184629,9
103674,OCC1(O)CC(C1)C#C,2.7932,78.7,-0.2484,0.05,0.2984,0.156934,36.223,-422.977315,-422.967799,-422.966855,-423.011469,9
103675,OCC1(O)CC(C1)C#N,6.0572,73.25,-0.2708,0.0313,0.3021,0.146787,34.025,-439.085852,-439.076727,-439.075783,-439.11983,9
103676,CC1(CO)CC(C1)C=O,3.3758,79.98,-0.245,-0.0223,0.2227,0.180168,36.508,-424.223856,-424.213873,-424.212929,-424.259377,9
103677,CC1(CO)CC(O1)C=O,2.0023,71.64,-0.2498,-0.0376,0.2122,0.156442,34.562,-460.153829,-460.144282,-460.143338,-460.188946,9
103678,CC1(CN(C1)C=O)CO,4.3413,78.12,-0.2379,0.0294,0.2674,0.169499,35.235,-440.292493,-440.282555,-440.281611,-440.328383,9
103679,CCC1(C)CC(C1)C=O,3.1073,87.29,-0.2441,-0.0201,0.224,0.203774,37.722,-388.301574,-388.291457,-388.290513,-388.336842,9
103680,CCC1(C)CC(O1)C=O,2.188,79.02,-0.2414,-0.0294,0.2119,0.179294,36.326,-424.230175,-424.220107,-424.219163,-424.266075,9
103681,CCC1(CN(C1)C=O)C,4.4619,85.13,-0.2377,0.0295,0.2672,0.193051,36.457,-404.369783,-404.359663,-404.358718,-404.405859,9
103682,CCC1(O)CC(C1)C=O,3.444,80.41,-0.2449,-0.0209,0.224,0.179905,36.701,-424.231623,-424.221682,-424.220738,-424.266793,9
103683,CCC1(CN(C1)C=O)O,5.2277,78.11,-0.2395,0.0272,0.2667,0.169012,35.499,-440.297129,-440.287164,-440.28622,-440.333629,9
103684,COC1(C)CC(C1)C=O,3.1281,80.32,-0.2453,-0.0205,0.2248,0.179464,36.342,-424.218431,-424.208421,-424.207477,-424.253938,9
103685,CC1(CN(C1)C=O)OC,4.9744,78.57,-0.24,0.0267,0.2666,0.168866,35.026,-440.286032,-440.27615,-440.275206,-440.321815,9
103686,OCC1(O)CC(C1)C=O,4.01,73.42,-0.2451,-0.0208,0.2243,0.157011,34.939,-460.156052,-460.146576,-460.145632,-460.19072,9
103687,C1C(CN1C=O)(CO)O,5.2995,71.06,-0.2394,0.0273,0.2667,0.146175,33.709,-476.221448,-476.211971,-476.211027,-476.257228,9
103688,CC1(CC1(O)CO)C#C,1.1224,78.54,-0.2319,0.0435,0.2754,0.156055,37.736,-422.978335,-422.968363,-422.967419,-423.012763,9
103689,CC1(CC1(O)CO)C#N,3.3311,73.3,-0.2651,0.0328,0.2979,0.145262,36.106,-439.082517,-439.072662,-439.071718,-439.116886,9
103690,CC1(CO)CC1(C)C#C,0.8116,86.06,-0.2386,0.0534,0.292,0.178747,39.828,-387.045059,-387.034343,-387.033399,-387.080134,9
103691,CC1(CO)CC1(C)C#N,3.1642,80.41,-0.2746,0.0355,0.3101,0.168681,37.599,-403.154218,-403.143892,-403.142947,-403.189091,9
103692,CC1(CO)CC1(N)C#N,4.6532,76.43,-0.2499,0.0257,0.2756,0.157388,37.446,-419.195039,-419.184696,-419.183752,-419.23013,9
103693,CC1(CO)CC1(O)C#C,0.9719,78.91,-0.2406,0.0317,0.2723,0.15514,38.494,-422.968553,-422.958214,-422.95727,-423.003366,9
103694,CC1(CO)CC1(O)C#N,2.4753,73.61,-0.2766,0.0148,0.2913,0.144763,36.421,-439.075359,-439.065325,-439.064381,-439.110004,9
103695,CC1(CO)NC1(C)C#C,2.3811,82.86,-0.2343,0.0369,0.2712,0.167257,39.024,-403.089764,-403.079134,-403.07819,-403.124922,9
103696,CC1(CO)NC1(C)C#N,3.1488,76.75,-0.2624,0.0114,0.2738,0.157707,36.317,-419.202555,-419.192666,-419.191722,-419.236802,9
103697,CC1(CO)OC1(C)C#C,1.8578,78.4,-0.2579,0.022,0.2799,0.154779,38.045,-422.975936,-422.965587,-422.964643,-423.01087,9
103698,CC1(CO)OC1(C)C#N,3.4309,73.07,-0.278,0.0021,0.28,0.144332,36.076,-439.081407,-439.071364,-439.07042,-439.116232,9
103699,CCC1(C)CC1(C)C#C,0.8334,93.47,-0.2348,0.0557,0.2906,0.202345,41.015,-351.12295,-351.112064,-351.11112,-351.158227,9
103700,CCC1(C)CC1(C)C#N,4.3064,87.66,-0.2727,0.0378,0.3105,0.192219,38.822,-367.232414,-367.221883,-367.220938,-367.267577,9
103701,CCC1(C)CC1(N)C#N,5.1701,83.96,-0.245,0.0316,0.2766,0.180792,38.732,-383.273242,-383.262713,-383.261769,-383.308452,9
103702,CCC1(C)CC1(O)C#C,1.035,86.47,-0.2372,0.0365,0.2737,0.178482,39.835,-387.047508,-387.036918,-387.035974,-387.082477,9
103703,CCC1(C)CC1(O)C#N,3.7225,80.78,-0.274,0.0178,0.2919,0.168276,37.669,-403.154686,-403.144477,-403.143533,-403.189483,9
103704,CCC1(C)NC1(C)C#C,1.0924,90.25,-0.2319,0.038,0.2699,0.190876,40.218,-367.169038,-367.158249,-367.157305,-367.204457,9
103705,CCC1(C)NC1(C)C#N,3.2474,84.54,-0.26,0.0184,0.2783,0.180601,38.11,-383.276639,-383.266198,-383.265254,-383.311901,9
103706,CCC1(C)OC1(C)C#C,1.6981,86.03,-0.255,0.0284,0.2834,0.177789,39.63,-387.053017,-387.042224,-387.041279,-387.088718,9
103707,CCC1(C)OC1(C)C#N,4.1299,80.52,-0.2874,0.0083,0.2957,0.167424,37.607,-403.159383,-403.148896,-403.147952,-403.195089,9
103708,CCC1(N)CC1(N)C#N,2.9373,81.01,-0.2402,0.0244,0.2646,0.170006,38.148,-399.322446,-399.312016,-399.311072,-399.357838,9
103709,CCC1(N)CC1(O)C#N,2.9832,77.63,-0.2408,0.0145,0.2554,0.157163,37.374,-419.200533,-419.190421,-419.189477,-419.235141,9
103710,CCC1(O)CC1(C)C#C,2.0124,86.4,-0.2337,0.0557,0.2894,0.178304,40.03,-387.04748,-387.03677,-387.035826,-387.08257,9
103711,CCC1(O)CC1(C)C#N,5.3996,80.74,-0.2715,0.0377,0.3092,0.168127,37.859,-403.156803,-403.146443,-403.145498,-403.191767,9
103712,CCC1(O)CC1(N)C#N,3.5862,77.72,-0.2593,0.0308,0.29,0.157534,37.153,-419.205391,-419.195365,-419.194421,-419.239901,9
103713,CCC1(O)CC1(O)C#C,1.9989,79.55,-0.2361,0.037,0.2731,0.154582,38.785,-422.971183,-422.960812,-422.959868,-423.005876,9
103714,CCC1(O)CC1(O)C#N,3.7112,74.03,-0.2662,0.0156,0.2818,0.144462,36.477,-439.080669,-439.070751,-439.069807,-439.115132,9
103715,CNC1(C)CC1(N)C#N,5.2511,80.76,-0.2283,0.0276,0.2559,0.169304,38.253,-399.308883,-399.298489,-399.297544,-399.343907,9
103716,CNC1(C)CC1(O)C#N,4.1904,77.54,-0.2275,0.0129,0.2403,0.156847,37.062,-419.190914,-419.180835,-419.179891,-419.225473,9
103717,COC1(C)CC1(C)C#C,1.428,86.61,-0.2379,0.0521,0.29,0.178152,39.519,-387.040614,-387.029973,-387.029029,-387.075516,9
103718,COC1(C)CC1(C)C#N,4.4951,80.94,-0.2685,0.0337,0.3022,0.168035,37.323,-403.149345,-403.139071,-403.138126,-403.184102,9
103719,COC1(C)CC1(N)C#N,5.608,77.22,-0.244,0.0292,0.2732,0.156992,36.974,-419.189998,-419.179895,-419.17895,-419.224538,9
103720,COC1(C)CC1(O)C#C,2.009,79.74,-0.2362,0.0324,0.2686,0.154102,38.381,-422.957817,-422.947399,-422.946455,-422.992633,9
103721,COC1(C)CC1(O)C#N,4.1914,74.15,-0.2635,0.0135,0.277,0.143837,36.266,-439.064433,-439.054383,-439.053439,-439.099084,9
103722,NC1(CC1(O)CO)C#N,4.2372,69.9,-0.2426,0.0219,0.2645,0.134068,35.787,-455.122148,-455.112305,-455.111361,-455.156614,9
103723,NC1(CO)CC1(N)C#N,4.4934,73.26,-0.2401,0.026,0.2661,0.147272,36.341,-435.244257,-435.234514,-435.23357,-435.278364,9
103724,NC1(CO)CC1(O)C#N,5.0642,69.72,-0.2523,0.0184,0.2707,0.13456,35.138,-455.12422,-455.11473,-455.113786,-455.15825,9
103725,OCC1(O)CC1(O)C#C,1.6295,72.22,-0.2414,0.0323,0.2737,0.131515,37.163,-458.893128,-458.883144,-458.8822,-458.927499,9
103726,OCC1(O)CC1(O)C#N,4.1782,66.44,-0.2634,0.0103,0.2738,0.12181,34.478,-475.004665,-474.995322,-474.994378,-475.038739,9
103727,CC1(CC1(O)CO)C=O,3.3472,73.25,-0.2378,-0.0142,0.2235,0.155851,37.053,-460.151762,-460.141645,-460.140701,-460.186519,9
103728,CC1(CO)CC1(C)C=O,2.7088,80.05,-0.2495,-0.0283,0.2212,0.179351,38.352,-424.226461,-424.215967,-424.215023,-424.261499,9
103729,CC1(CO)CC1(O)C=O,2.0491,73.03,-0.2505,-0.0327,0.2178,0.155515,37.235,-460.151779,-460.141609,-460.140665,-460.186374,9
103730,CC1(CO)NC1(C)C=O,1.9278,76.83,-0.256,-0.0407,0.2153,0.167975,37.467,-440.271762,-440.261404,-440.260459,-440.306774,9
103731,CC1(CO)OC1(C)C=O,1.3897,73.09,-0.2591,-0.0417,0.2173,0.154894,36.843,-460.154504,-460.144177,-460.143232,-460.190016,9
103732,CCC1(C)CC1(C)C=O,2.7635,87.72,-0.2446,-0.0214,0.2232,0.202685,39.614,-388.303314,-388.292572,-388.291628,-388.338751,9
103733,CCC1(C)CC1(O)C=O,2.2747,80.82,-0.2447,-0.0276,0.2171,0.179008,38.391,-424.22989,-424.21958,-424.218636,-424.264679,9
103734,CCC1(C)NC1(C)C=O,2.2756,84.54,-0.2471,-0.0335,0.2136,0.191351,38.735,-404.350381,-404.339741,-404.338796,-404.386055,9
103735,CCC1(C)OC1(C)C=O,3.4484,80.4,-0.2507,-0.0359,0.2148,0.177991,38.344,-424.229277,-424.218602,-424.217658,-424.264978,9
103736,CCC1(O)CC1(C)C=O,4.277,80.61,-0.2396,-0.0107,0.2289,0.178801,38.581,-424.231567,-424.221039,-424.220095,-424.266835,9
103737,CCC1(O)CC1(O)C=O,3.3722,74.6,-0.2456,-0.0291,0.2165,0.155443,36.893,-460.160521,-460.150566,-460.149622,-460.195138,9
103738,COC1(C)CC1(C)C=O,2.3489,80.92,-0.2478,-0.0255,0.2224,0.178377,38.172,-424.221708,-424.211188,-424.210244,-424.256766,9
103739,COC1(C)CC1(O)C=O,3.4405,73.73,-0.2453,-0.0283,0.217,0.154978,36.658,-460.148004,-460.138007,-460.137063,-460.182469,9
103740,OCC1(O)CC1(O)C=O,2.9931,67.17,-0.2505,-0.0306,0.2199,0.132315,35.343,-496.082444,-496.072836,-496.071892,-496.116711,9
103741,CC1(CO)CC1(C)CO,2.6242,82.89,-0.2551,0.0719,0.3271,0.20256,41.155,-425.403048,-425.391725,-425.390781,-425.439171,9
103742,CC1(CO)CC1(O)CO,0.9858,75.41,-0.2361,0.0653,0.3014,0.179721,39.388,-461.335666,-461.325113,-461.324169,-461.370598,9
103743,CC1(CO)NC1(C)CO,4.1047,79.59,-0.2321,0.0643,0.2964,0.190965,40.411,-441.447695,-441.43642,-441.435476,-441.484217,9
103744,CC1(CO)OC1(C)CO,1.074,74.77,-0.2628,0.0706,0.3334,0.179152,39.102,-461.340837,-461.330076,-461.329132,-461.376757,9
103745,CCC1(C)CC1(C)CC,0.1147,96.85,-0.249,0.0793,0.3283,0.249423,43.662,-353.559548,-353.547781,-353.546836,-353.59658,9
103746,CCC1(C)CC1(C)CO,1.3495,89.83,-0.255,0.0743,0.3293,0.226095,42.351,-389.48145,-389.469974,-389.46903,-389.517816,9
103747,CCC1(C)CC1(C)OC,1.0168,90.14,-0.2422,0.0814,0.3236,0.225413,42.08,-389.479085,-389.467649,-389.466705,-389.515264,9
103748,CCC1(C)CC1(O)CC,1.246,89.8,-0.2484,0.0711,0.3195,0.225959,42.39,-389.489725,-389.478411,-389.477467,-389.525666,9
103749,CCC1(C)CC1(O)CO,2.0816,82.78,-0.2358,0.063,0.2988,0.202864,40.796,-425.41255,-425.401623,-425.400679,-425.448046,9
103750,CCC1(C)NC1(C)CO,2.7488,86.49,-0.2312,0.0658,0.297,0.21488,41.445,-405.527501,-405.51623,-405.515286,-405.563677,9
103751,CCC1(C)OC1(C)CC,1.6208,89.36,-0.2518,0.0816,0.3334,0.225485,42.107,-389.495462,-389.484022,-389.483078,-389.531833,9
103752,CCC1(C)OC1(C)CO,2.1353,82.0,-0.255,0.0788,0.3339,0.202454,40.506,-425.418466,-425.407439,-425.406495,-425.45448,9
103753,CCC1(O)CC1(C)CO,2.7276,82.29,-0.2515,0.0665,0.3179,0.202849,40.956,-425.412927,-425.40199,-425.401046,-425.448316,9
103754,CCC1(O)CC1(C)OC,2.3512,82.88,-0.2293,0.0746,0.3039,0.202152,40.555,-425.408355,-425.397436,-425.396491,-425.44379,9
103755,CCC1(O)CC1(O)CC,1.8322,82.81,-0.2422,0.0712,0.3135,0.202002,41.358,-425.418053,-425.406989,-425.406045,-425.453744,9
103756,CCC1(O)CC1(O)CO,1.297,75.7,-0.2356,0.0651,0.3007,0.178953,39.772,-461.340829,-461.330125,-461.329181,-461.376131,9
103757,COC1(C)CC1(C)CO,1.4518,82.71,-0.2429,0.071,0.3139,0.202536,40.509,-425.401823,-425.390928,-425.389984,-425.437025,9
103758,COC1(C)CC1(C)OC,1.4571,83.38,-0.2384,0.0891,0.3275,0.201263,40.596,-425.397063,-425.385853,-425.384909,-425.432914,9
103759,COC1(C)CC1(O)CO,2.0977,75.22,-0.2348,0.0699,0.3048,0.179075,39.068,-461.329772,-461.319279,-461.318335,-461.364644,9
103760,OCC1(O)CC1(O)CO,0.95,68.59,-0.2376,0.0597,0.2973,0.155855,38.238,-497.263155,-497.252788,-497.251844,-497.298085,9
103761,CC1(CO)CC11CCC1,1.364,86.6,-0.2508,0.0733,0.324,0.204517,37.572,-388.264619,-388.254636,-388.253691,-388.299371,9
103762,CC1(CO)CC11CCO1,2.4746,79.08,-0.226,0.0732,0.2992,0.180832,35.904,-424.188805,-424.179136,-424.178192,-424.223336,9
103763,CC1(CO)CC11COC1,1.7573,79.02,-0.2407,0.0641,0.3048,0.180793,35.738,-424.181986,-424.172274,-424.171329,-424.216553,9
103764,CC1(CO)NC11CCC1,1.7253,82.82,-0.2357,0.064,0.2997,0.193142,36.788,-404.311389,-404.301513,-404.300569,-404.346609,9
103765,CC1(CO)NC11COC1,3.6768,75.39,-0.2326,0.0545,0.2871,0.169461,34.949,-440.231137,-440.221621,-440.220677,-440.265312,9
103766,CC1(CO)OC11CCC1,2.109,78.86,-0.256,0.0696,0.3256,0.180777,35.86,-424.201814,-424.192265,-424.19132,-424.236239,9
103767,CC1(CO)OC11COC1,0.7032,71.49,-0.2562,0.0621,0.3183,0.156876,34.089,-460.116726,-460.107374,-460.10643,-460.15111,9
103768,CCC1(C)CC11CCC1,0.1144,93.6,-0.2455,0.0833,0.3288,0.227958,38.836,-352.343516,-352.33334,-352.332395,-352.378447,9
103769,CCC1(C)CC11CCO1,1.5705,86.45,-0.2192,0.0822,0.3014,0.204098,37.26,-388.266213,-388.256245,-388.255301,-388.301027,9
103770,CCC1(C)CC11COC1,1.9942,85.95,-0.2383,0.0662,0.3045,0.204352,36.969,-388.260971,-388.251101,-388.250156,-388.295593,9
103771,CCC1(C)NC11COC1,2.1307,82.56,-0.2384,0.0595,0.2979,0.192783,36.266,-404.3077,-404.297904,-404.29696,-404.342464,9
103772,CCC1(C)OC11CCC1,1.6683,86.33,-0.2508,0.0788,0.3296,0.203781,37.471,-388.279274,-388.269311,-388.268367,-388.314177,9
103773,CCC1(C)OC11COC1,2.1331,78.8,-0.2505,0.066,0.3165,0.17995,35.681,-424.194752,-424.18501,-424.184065,-424.229515,9
103774,CCC1(O)CC11CCC1,1.1974,86.63,-0.2443,0.0711,0.3154,0.204265,37.728,-388.269648,-388.259734,-388.258789,-388.304385,9
103775,CCC1(O)CC11CCO1,2.3429,79.56,-0.2197,0.065,0.2847,0.180156,36.202,-424.187266,-424.177526,-424.176582,-424.221927,9
103776,CCC1(O)CC11COC1,3.0704,79.07,-0.2383,0.0621,0.3004,0.180582,35.86,-424.186739,-424.177105,-424.176161,-424.221219,9
103777,COC1(C)CC11CCC1,0.9508,86.99,-0.2398,0.0863,0.3261,0.203887,37.336,-388.259193,-388.24925,-388.248306,-388.293947,9
103778,COC1(C)CC11CCO1,1.1521,79.81,-0.2226,0.0775,0.3,0.180006,35.767,-424.18141,-424.171684,-424.17074,-424.21594,9
103779,COC1(C)CC11COC1,2.8531,79.42,-0.2387,0.0714,0.31,0.180175,35.512,-424.176259,-424.166581,-424.165637,-424.210747,9
103780,OCC1(O)CC11CCC1,2.0073,79.59,-0.2341,0.0628,0.2969,0.181204,36.124,-424.191696,-424.182166,-424.181222,-424.22604,9
103781,OCC1(O)CC11CCO1,3.4609,72.61,-0.2244,0.0566,0.281,0.15702,34.619,-460.10859,-460.099211,-460.098267,-460.142959,9
103782,OCC1(O)CC11COC1,2.9997,72.13,-0.2406,0.0559,0.2965,0.157467,34.277,-460.108679,-460.099402,-460.098458,-460.142851,9
103783,CC#CC1CC1(C)CO,1.2144,90.23,-0.2256,0.0533,0.2789,0.179475,38.774,-387.055926,-387.044888,-387.043944,-387.093314,9
103784,CC#CC1CC1(O)CO,2.9077,82.75,-0.2397,0.0392,0.2789,0.155869,37.377,-422.984174,-422.973506,-422.972562,-423.02102,9
103785,CC#CC1NC1(C)CO,1.4949,86.49,-0.2265,0.0412,0.2676,0.168041,38.057,-403.099229,-403.088166,-403.087222,-403.137333,9
103786,CC#CC1OC1(C)CO,2.3746,82.45,-0.2458,0.0248,0.2706,0.155605,36.954,-422.983824,-422.973164,-422.97222,-423.021117,9
103787,CCC1(C)CC1C#CC,0.2381,97.21,-0.2229,0.0565,0.2794,0.203051,39.973,-351.134778,-351.123584,-351.12264,-351.173031,9
103788,CCC1(C)NC1C#CC,1.2937,93.72,-0.2284,0.0459,0.2743,0.191688,39.12,-367.176572,-367.165556,-367.164612,-367.213886,9
103789,CCC1(C)OC1C#CC,1.9427,89.72,-0.2413,0.0313,0.2726,0.178763,38.518,-387.061488,-387.050499,-387.049555,-387.098847,9
103790,CCC1(O)CC1C#CC,1.5028,89.62,-0.2265,0.0528,0.2792,0.179169,38.925,-387.060102,-387.049148,-387.048204,-387.098042,9
103791,COC1(C)CC1C#CC,1.137,90.26,-0.2223,0.0585,0.2808,0.178731,38.532,-387.047417,-387.036392,-387.035447,-387.085237,9
103792,CC(=O)C1CC1(C)CO,3.7596,80.87,-0.2407,-0.0114,0.2293,0.179488,38.034,-424.237415,-424.226898,-424.225954,-424.273021,9
103793,CC(=O)C1CC1(O)CO,2.9721,74.03,-0.2489,-0.0279,0.221,0.156491,35.813,-460.170844,-460.161115,-460.160171,-460.205663,9
103794,CC(=O)C1NC1(C)CO,4.8717,77.38,-0.2326,-0.0118,0.2208,0.168072,37.223,-440.278622,-440.268232,-440.267288,-440.314133,9
103795,CC(=O)C1OC1(C)CO,3.1705,73.32,-0.2527,-0.0313,0.2214,0.155293,36.354,-460.160964,-460.150735,-460.149791,-460.196632,9
103796,CC(=O)N1CC1(C)CO,3.9373,76.8,-0.2494,0.0061,0.2555,0.167944,36.938,-440.291869,-440.281448,-440.280503,-440.327832,9
103797,CC1(C[NH3+])CC1C([O-])=O,19.0389,85.37,-0.1488,-0.0441,0.1046,0.170113,35.886,-440.22023,-440.210506,-440.209562,-440.254984,9
103798,CC1(C[NH3+])NC1C([O-])=O,19.6654,84.52,-0.1527,-0.0511,0.1015,0.158211,35.266,-456.253273,-456.243563,-456.242619,-456.288278,9
103799,CC1(C[NH3+])OC1C([O-])=O,4.9486,68.25,-0.2618,0.0071,0.2689,0.145492,35.291,-476.213329,-476.20368,-476.202736,-476.248054,9
103800,CC1(CO)CC1C(N)=O,2.2245,76.78,-0.2431,0.0295,0.2727,0.16935,37.661,-440.310807,-440.300499,-440.299555,-440.346036,9
103801,CC1(CO)CN1C(N)=O,4.409,72.75,-0.251,0.0369,0.2879,0.158105,36.161,-456.357665,-456.347823,-456.346879,-456.392533,9
103802,CC1(CO)NC1C(N)=O,5.107,73.63,-0.2344,0.024,0.2583,0.157912,36.845,-456.349409,-456.339231,-456.338286,-456.384561,9
103803,CC1(CO)OC1C(N)=O,2.325,68.8,-0.2514,0.0123,0.2637,0.145522,35.738,-476.237192,-476.227367,-476.226423,-476.272067,9
103804,CCC1(C)CC1C(C)=O,2.5837,87.96,-0.2384,-0.0101,0.2283,0.203047,39.275,-388.316511,-388.305808,-388.304864,-388.352305,9
103805,CCC1(C)CC1C(N)=O,3.3001,84.07,-0.2428,0.0281,0.2709,0.192824,38.916,-404.3872,-404.376699,-404.375755,-404.42257,9
103806,CCC1(C)CN1C(C)=O,3.1124,83.91,-0.2398,0.0152,0.255,0.191247,38.435,-404.368766,-404.358084,-404.35714,-404.404693,9
103807,CCC1(C)CN1C(N)=O,3.2054,80.14,-0.2415,0.0434,0.2849,0.181485,37.639,-420.433853,-420.423825,-420.422881,-420.468443,9
103808,CCC1(C)NC1C(C)=O,3.8566,84.51,-0.2359,-0.0157,0.2202,0.191484,38.507,-404.354554,-404.343943,-404.342999,-404.390448,9
103809,CCC1(C)NC1C(N)=O,4.635,80.72,-0.2382,0.022,0.2601,0.181136,38.24,-420.425235,-420.414709,-420.413765,-420.461002,9
103810,CCC1(C)OC1C(C)=O,3.4565,80.54,-0.2465,-0.0261,0.2204,0.178366,37.965,-424.238732,-424.228074,-424.22713,-424.274949,9
103811,CCC1(C)OC1C(N)=O,2.5995,75.76,-0.2451,0.0173,0.2624,0.168657,37.31,-440.314887,-440.304674,-440.303729,-440.350182,9
103812,CCC1([NH3+])CC1C([O-])=O,14.6887,79.1,-0.1656,-0.0297,0.1359,0.169813,36.131,-440.235519,-440.225634,-440.22469,-440.270465,9
103813,CCC1(O)CC1C(C)=O,1.7664,80.61,-0.2422,-0.0132,0.2291,0.179022,38.295,-424.242343,-424.23183,-424.230886,-424.277962,9
103814,CCC1(O)CC1C(N)=O,2.0972,76.78,-0.2466,0.0255,0.2721,0.1689,37.883,-440.313385,-440.303108,-440.302164,-440.348556,9
103815,C[NH2+]C1(C)CC1C([O-])=O,6.3774,76.08,-0.2447,0.0255,0.2702,0.170518,35.138,-440.309183,-440.299824,-440.298879,-440.343147,9
103816,COC1(C)CC1C(C)=O,2.8319,80.63,-0.2369,-0.0058,0.2311,0.178453,37.882,-424.229608,-424.218969,-424.218025,-424.265751,9
103817,COC1(C)CC1C(N)=O,4.6512,76.8,-0.2318,0.0313,0.2631,0.169238,36.771,-440.301061,-440.291114,-440.29017,-440.335918,9
103818,NC(=O)C1CC1(O)CO,3.3419,69.81,-0.2364,0.0169,0.2534,0.146044,35.672,-476.241586,-476.231945,-476.231001,-476.276079,9
103819,[NH3+]C1(CO)CC1C([O-])=O,6.6325,69.37,-0.2468,0.0244,0.2713,0.147463,33.948,-476.238816,-476.229669,-476.228724,-476.272789,9
103820,[NH3+]CC1(O)CC1C([O-])=O,14.6049,71.25,-0.1616,-0.0229,0.1387,0.147023,34.307,-476.167199,-476.157923,-476.156979,-476.201471,9
103821,CC(C)C1CC1(C)CO,1.2721,89.78,-0.2587,0.0738,0.3325,0.226281,41.914,-389.485854,-389.474542,-389.473598,-389.521956,9
103822,CC(C)C1CC1(O)CO,0.8149,82.36,-0.2523,0.0602,0.3125,0.202787,40.548,-425.413881,-425.402815,-425.401871,-425.450127,9
103823,CC(C)C1NC1(C)CO,1.6776,86.13,-0.2417,0.0618,0.3035,0.214917,41.097,-405.531388,-405.52014,-405.519196,-405.567946,9
103824,CC(C)C1OC1(C)CO,2.0292,82.2,-0.2556,0.0819,0.3375,0.202592,40.08,-425.419088,-425.40812,-425.407176,-425.455268,9
103825,CC(C)N1CC1(C)CO,1.6903,86.41,-0.2256,0.0714,0.297,0.214505,41.018,-405.525712,-405.514693,-405.513749,-405.561386,9
103826,CC(O)C1CC1(C)CO,2.1427,82.69,-0.2549,0.0716,0.3265,0.202547,40.859,-425.411361,-425.40016,-425.399216,-425.447565,9
103827,CC(O)C1CC1(O)CO,2.8537,75.44,-0.2454,0.0563,0.3017,0.180118,38.64,-461.342052,-461.331735,-461.330791,-461.377287,9
103828,CC(O)C1NC1(C)CO,2.9755,79.08,-0.2353,0.0626,0.2979,0.19148,39.949,-441.457916,-441.446834,-441.445889,-441.494271,9
103829,CC(O)C1OC1(C)CO,1.8906,75.2,-0.2579,0.0664,0.3243,0.178908,38.993,-461.342335,-461.331541,-461.330597,-461.378515,9
103830,CCC1(C)CC1C(C)C,0.1004,96.82,-0.2549,0.0833,0.3382,0.249784,43.156,-353.563861,-353.552366,-353.551422,-353.600197,9
103831,CCC1(C)CC1C(C)O,1.3522,89.69,-0.251,0.0762,0.3272,0.226685,41.696,-389.488804,-389.477718,-389.476774,-389.524745,9
103832,CCC1(C)NC1C(C)O,2.8189,86.2,-0.2442,0.0673,0.3115,0.215853,40.233,-405.538837,-405.528155,-405.527211,-405.574346,9
103833,CCC1(C)OC1C(C)C,1.661,89.58,-0.2531,0.0859,0.339,0.225684,41.695,-389.495569,-389.484208,-389.483264,-389.532144,9
103834,CCC1(C)OC1C(C)O,2.0115,82.38,-0.257,0.0811,0.3382,0.202891,39.769,-425.422264,-425.411528,-425.410583,-425.458099,9
103835,CCC1(O)CC1C(C)C,1.3264,89.7,-0.2481,0.0737,0.3218,0.226055,42.043,-389.490107,-389.478898,-389.477954,-389.526086,9
103836,CCC1(O)CC1C(C)O,1.4564,82.5,-0.2477,0.0702,0.3179,0.202852,40.627,-425.41534,-425.404503,-425.403558,-425.451091,9
103837,COC1(C)CC1C(C)C,1.1141,90.03,-0.2438,0.0867,0.3304,0.225701,41.621,-389.481537,-389.47028,-389.469336,-389.517583,9
103838,COC1(C)CC1C(C)O,1.9623,82.78,-0.2468,0.0785,0.3253,0.20214,40.469,-425.40613,-425.395053,-425.394108,-425.442341,9
103839,CC1(CO)CC1C1CC1,1.277,87.23,-0.2444,0.0755,0.3198,0.204325,38.139,-388.260716,-388.250513,-388.249569,-388.29612,9
103840,CC1(CO)CC1C1CO1,2.74,79.54,-0.2597,0.0723,0.332,0.180709,36.152,-424.184874,-424.17507,-424.174126,-424.219583,9
103841,CC1(CO)CC1N1CC1,2.2213,84.52,-0.2317,0.076,0.3077,0.19241,37.106,-404.296032,-404.286034,-404.28509,-404.331069,9
103842,CC1(CO)CN1C1CC1,1.6543,83.7,-0.2289,0.0728,0.3017,0.192503,37.222,-404.299468,-404.289567,-404.288623,-404.334368,9
103843,CC1(CO)NC1C1CC1,1.4226,83.4,-0.2323,0.0549,0.2871,0.192974,37.439,-404.307145,-404.296938,-404.295994,-404.342755,9
103844,CC1(CO)NC1C1CN1,3.8732,79.28,-0.2269,0.0593,0.2862,0.182745,35.815,-420.35159,-420.341957,-420.341013,-420.385886,9
103845,CC1(CO)NC1C1CO1,4.1531,76.15,-0.2382,0.0599,0.2981,0.16913,35.543,-440.229867,-440.220049,-440.219105,-440.264995,9
103846,CC1(CO)OC1C1CC1,2.1571,79.78,-0.2527,0.0829,0.3356,0.180745,36.241,-424.194018,-424.184244,-424.1833,-424.229059,9
103847,CC1(CO)OC1C1CN1,1.7108,75.22,-0.2476,0.0711,0.3187,0.169981,34.967,-440.234737,-440.22526,-440.224316,-440.269221,9
103848,CC1(CO)OC1C1CO1,2.515,72.11,-0.2605,0.0685,0.329,0.157031,34.235,-460.114174,-460.10481,-460.103865,-460.148624,9
103849,CCC1(C)CC1C1CC1,0.1099,94.25,-0.2395,0.0877,0.3272,0.227793,39.397,-352.33885,-352.328461,-352.327517,-352.374487,9
103850,CCC1(C)CC1C1CO1,1.5757,86.38,-0.2554,0.086,0.3415,0.204269,37.392,-388.263409,-388.253428,-388.252484,-388.298289,9
103851,CCC1(C)CC1N1CC1,1.0502,91.55,-0.2305,0.0907,0.3212,0.216031,38.304,-368.375,-368.364867,-368.363923,-368.410092,9
103852,CCC1(C)CN1C1CC1,1.1428,91.35,-0.2212,0.0853,0.3064,0.215722,38.614,-368.376407,-368.366195,-368.365251,-368.411683,9
103853,CCC1(C)NC1C1CN1,2.7815,86.23,-0.2309,0.0688,0.2997,0.206195,37.053,-384.427979,-384.418152,-384.417208,-384.462635,9
103854,CCC1(C)NC1C1CO1,2.6131,83.22,-0.2417,0.071,0.3128,0.192684,36.735,-404.30646,-404.296499,-404.295555,-404.341894,9
103855,CCC1(C)OC1C1CC1,1.7475,87.22,-0.2501,0.0896,0.3397,0.203781,37.863,-388.270599,-388.260408,-388.259464,-388.306256,9
103856,CCC1(C)OC1C1CN1,1.8989,82.35,-0.2424,0.0824,0.3248,0.193099,36.538,-404.312296,-404.302429,-404.301485,-404.347251,9
103857,CCC1(C)OC1C1CO1,1.8889,79.35,-0.2602,0.0769,0.3371,0.180056,35.897,-424.191272,-424.181438,-424.180494,-424.226381,9
103858,CCC1(O)CC1C1CC1,1.3178,87.11,-0.2429,0.0734,0.3164,0.204117,38.252,-388.264956,-388.254878,-388.253934,-388.300162,9
103859,CCC1(O)CC1C1CO1,0.8621,79.05,-0.2521,0.073,0.3251,0.180459,36.304,-424.18975,-424.180052,-424.179108,-424.224312,9
103860,CCC1(O)CC1N1CC1,0.5999,84.29,-0.2316,0.074,0.3055,0.192245,37.232,-404.300699,-404.29082,-404.289876,-404.335544,9
103861,COC1(C)CC1C1CC1,1.0896,87.61,-0.2403,0.0871,0.3274,0.203668,37.888,-388.255547,-388.245385,-388.244441,-388.290845,9
103862,COC1(C)CC1C1CO1,2.4045,80.17,-0.2499,0.0816,0.3315,0.179746,36.145,-424.178579,-424.168662,-424.167718,-424.213803,9
103863,COC1(C)CC1N1CC1,1.8824,83.19,-0.2083,0.0798,0.2881,0.192131,36.798,-404.283584,-404.273713,-404.272768,-404.31824,9
103864,OCC1(O)CC1C1CC1,2.0647,79.43,-0.2308,0.0638,0.2945,0.181408,36.327,-424.189567,-424.180031,-424.179086,-424.224346,9
103865,OCC1(O)CC1C1CN1,0.8913,75.51,-0.2374,0.0608,0.2982,0.170187,35.468,-440.227546,-440.218118,-440.217174,-440.261905,9
103866,OCC1(O)CC1C1CO1,2.3854,71.91,-0.2389,0.058,0.2969,0.157674,34.477,-460.113645,-460.104442,-460.103498,-460.147823,9
103867,OCC1(O)CC1N1CC1,1.4086,77.12,-0.229,0.0669,0.2959,0.169131,35.698,-440.222996,-440.213447,-440.212503,-440.257545,9
103868,CC1(CO)CC1CC#C,1.5943,85.61,-0.2555,0.0575,0.313,0.17944,38.686,-387.040213,-387.029659,-387.028715,-387.075983,9
103869,CC1(CO)CC1CC#N,4.5613,80.42,-0.2754,0.0378,0.3132,0.169281,36.524,-403.149244,-403.13909,-403.138146,-403.18482,9
103870,CC1(CO)CN1CC#C,1.7418,81.04,-0.2348,0.0327,0.2675,0.168103,37.372,-403.075656,-403.065544,-403.064599,-403.110746,9
103871,CC1(CO)CN1CC#N,3.6367,76.86,-0.2554,0.0202,0.2755,0.157614,35.382,-419.182963,-419.173137,-419.172193,-419.218326,9
103872,CC1(CO)NC1CC#C,2.0059,82.09,-0.2454,0.0549,0.3003,0.168101,37.847,-403.084759,-403.074308,-403.073364,-403.120783,9
103873,CC1(CO)NC1CC#N,6.3134,76.98,-0.2545,0.0412,0.2957,0.157971,35.726,-419.196333,-419.18628,-419.185336,-419.23189,9
103874,CC1(CO)OC1CC#C,1.6674,78.1,-0.2611,0.0473,0.3083,0.155632,36.856,-422.971505,-422.961339,-422.960395,-423.007137,9
103875,CC1(CO)OC1CC#N,3.7889,73.07,-0.2751,0.026,0.3011,0.145362,34.773,-439.078785,-439.068987,-439.068043,-439.114256,9
103876,CCC1(C)CC1CC#C,0.8749,92.78,-0.2522,0.0587,0.3109,0.20301,39.906,-351.118233,-351.10752,-351.106576,-351.154179,9
103877,CCC1(C)CC1CC#N,4.3378,87.54,-0.279,0.0391,0.3181,0.192879,37.746,-367.2274,-367.217085,-367.21614,-367.263136,9
103878,CCC1(C)CN1CC#C,0.9263,88.16,-0.2246,0.0396,0.2642,0.191173,39.06,-367.150287,-367.139845,-367.138901,-367.185429,9
103879,CCC1(C)CN1CC#N,4.882,84.22,-0.2466,0.026,0.2726,0.180796,36.947,-383.258689,-383.248563,-383.247619,-383.29401,9
103880,CCC1(C)NC1CC#N,4.7807,84.21,-0.258,0.0387,0.2967,0.181442,36.958,-383.27283,-383.26261,-383.261666,-383.30869,9
103881,CCC1(C)OC1CC#C,2.0292,85.6,-0.2562,0.0529,0.3092,0.178674,38.481,-387.048375,-387.037789,-387.036845,-387.084618,9
103882,CCC1(C)OC1CC#N,5.1547,80.45,-0.2773,0.0317,0.309,0.168444,36.37,-403.156151,-403.145939,-403.144995,-403.192273,9
103883,CCC1(O)CC1CC#C,1.6725,85.38,-0.2522,0.0553,0.3075,0.179119,38.852,-387.044284,-387.033812,-387.032868,-387.079978,9
103884,CCC1(O)CC1CC#N,4.6442,80.22,-0.269,0.036,0.305,0.168917,36.72,-403.153157,-403.143062,-403.142118,-403.188698,9
103885,COC1(C)CC1CC#C,1.6535,85.68,-0.2484,0.0623,0.3107,0.178795,38.423,-387.036023,-387.025538,-387.024594,-387.071683,9
103886,COC1(C)CC1CC#N,4.7578,80.52,-0.2632,0.043,0.3062,0.168636,36.266,-403.145664,-403.135569,-403.134625,-403.18119,9
103887,OCC1(O)CC1CC#C,2.2364,77.98,-0.2564,0.0504,0.3068,0.156269,36.951,-422.967862,-422.957934,-422.95699,-423.003062,9
103888,OCC1(O)CC1CC#N,4.7278,72.85,-0.2717,0.0323,0.304,0.146009,34.873,-439.076546,-439.066976,-439.066032,-439.111591,9
103889,CC1(CO)CC1CC=O,2.8441,80.93,-0.2441,-0.0187,0.2254,0.179228,37.525,-424.219062,-424.208468,-424.207523,-424.255624,9
103890,CC1(CO)CC1NC=O,2.4532,76.44,-0.2455,0.0263,0.2718,0.169138,36.619,-440.292116,-440.281883,-440.280939,-440.327776,9
103891,CC1(CO)CC1OC=N,2.6388,78.14,-0.2531,0.0174,0.2705,0.168377,36.589,-440.25973,-440.249405,-440.248461,-440.29589,9
103892,CC1(CO)CC1OC=O,4.355,73.59,-0.2652,0.0055,0.2707,0.156246,35.604,-460.164139,-460.154067,-460.153123,-460.200073,9
103893,CC1(CO)CN1CC=O,1.9266,76.76,-0.2437,-0.0256,0.2181,0.167403,36.61,-440.25505,-440.244741,-440.243796,-440.291144,9
103894,CC1(CO)NC1CC=O,4.8218,77.36,-0.2332,-0.0142,0.2191,0.16814,36.651,-440.266442,-440.255999,-440.255055,-440.302845,9
103895,CC1(CO)OC1CC=O,1.7344,73.33,-0.2538,-0.0293,0.2245,0.155515,35.705,-460.150048,-460.139854,-460.13891,-460.186406,9
103896,CCC1(C)CC1CC=O,2.9883,88.06,-0.2422,-0.0177,0.2245,0.202943,38.694,-388.297011,-388.286307,-388.285363,-388.333541,9
103897,CCC1(C)CC1NC=O,3.3342,83.38,-0.2432,0.0272,0.2704,0.192631,37.84,-404.370729,-404.360327,-404.359383,-404.406675,9
103898,CCC1(C)CC1OC=O,3.939,80.47,-0.2679,0.0033,0.2712,0.17958,36.873,-424.241917,-424.231558,-424.230614,-424.27832,9
103899,CCC1(C)CN1CC=O,3.1251,84.3,-0.236,-0.0213,0.2147,0.190745,37.955,-404.332443,-404.321836,-404.320892,-404.368918,9
103900,CCC1(C)NC1CC=O,3.3094,84.67,-0.2373,-0.0181,0.2192,0.191648,37.849,-404.342782,-404.332202,-404.331258,-404.379426,9
103901,CCC1(C)OC1CC=O,3.262,80.77,-0.249,-0.0245,0.2245,0.178652,37.278,-424.227163,-424.216578,-424.215634,-424.264033,9
103902,CCC1(O)CC1CC=O,2.6335,80.29,-0.2456,-0.0195,0.2261,0.179127,37.553,-424.222806,-424.212365,-424.211421,-424.259247,9
103903,CCC1(O)CC1NC=O,4.2766,76.36,-0.2427,0.0259,0.2686,0.168872,36.722,-440.294738,-440.284657,-440.283713,-440.330049,9
103904,CCC1(O)CC1OC=N,3.0403,78.06,-0.2506,0.0203,0.2708,0.16798,36.783,-440.263999,-440.253747,-440.252803,-440.299976,9
103905,CCC1(O)CC1OC=O,4.1488,73.27,-0.2695,0.0016,0.271,0.155674,35.824,-460.166844,-460.156733,-460.155789,-460.202965,9
103906,COC1(C)CC1CC=O,3.8956,81.09,-0.2398,-0.0145,0.2253,0.178823,37.149,-424.214498,-424.20406,-424.203115,-424.25066,9
103907,COC1(C)CC1NC=O,4.4851,78.84,-0.2341,0.0353,0.2694,0.168539,36.327,-440.287473,-440.277332,-440.276388,-440.323208,9
103908,COC1(C)CC1OC=N,4.2255,78.36,-0.2486,0.0311,0.2797,0.167746,36.322,-440.251824,-440.241622,-440.240677,-440.287381,9
103909,COC1(C)CC1OC=O,5.0344,73.37,-0.2636,0.0145,0.2781,0.15554,35.331,-460.1555,-460.145505,-460.144561,-460.190767,9
103910,OCC1(O)CC1CC=O,1.8622,73.34,-0.241,-0.0255,0.2154,0.156267,35.745,-460.146007,-460.13608,-460.135135,-460.181956,9
103911,OCC1(O)CC1NC=O,4.4926,69.26,-0.2442,0.0038,0.248,0.147321,33.626,-476.229104,-476.220235,-476.219291,-476.262461,9
103912,OCC1(O)CC1OC=N,1.8586,71.52,-0.2501,0.0181,0.2683,0.144955,35.202,-476.185997,-476.176115,-476.17517,-476.221553,9
103913,OCC1(O)CC1OC=O,2.9982,66.65,-0.2589,-0.0008,0.2581,0.13266,34.232,-496.088653,-496.078933,-496.077989,-496.124157,9
103914,CC1(CO)CC2(O)CC12,0.3518,78.6,-0.2464,0.073,0.3194,0.18059,37.003,-424.189384,-424.179804,-424.17886,-424.223088,9
103915,CC12CC(C)(CO)C1N2,2.5795,82.43,-0.2346,0.0673,0.3018,0.193217,37.183,-404.312833,-404.303161,-404.302217,-404.346578,9
103916,CC12CC(C)(CO)C1O2,0.7269,78.76,-0.2439,0.0747,0.3186,0.1799,36.802,-424.194479,-424.184757,-424.183813,-424.228473,9
103917,CC12CC(O)(CO)C1N2,2.5429,75.39,-0.2389,0.0554,0.2943,0.169614,35.752,-440.239781,-440.230492,-440.229547,-440.273341,9
103918,CC12CC(O)(CO)C1O2,1.1619,71.71,-0.2469,0.0576,0.3044,0.156576,35.305,-460.123058,-460.113763,-460.112819,-460.156704,9
103919,CC12CC1C(C)(CO)C2,1.1347,86.11,-0.2412,0.0762,0.3175,0.204292,38.086,-388.266442,-388.256594,-388.25565,-388.300441,9
103920,CC12CC1C(C)(CO)O2,2.6176,78.6,-0.2381,0.0729,0.311,0.180444,36.428,-424.195022,-424.185609,-424.184665,-424.228601,9
103921,CC12CC1C(O)(CO)C2,1.9716,79.11,-0.235,0.0629,0.2979,0.180996,36.594,-424.196569,-424.187147,-424.186203,-424.230186,9
103922,CC12CN1C(C)(CO)C2,0.8313,82.06,-0.2289,0.0666,0.2955,0.192654,37.326,-404.307816,-404.298116,-404.297172,-404.341809,9
103923,CCC1(C)CC2(C)CC12,0.2387,93.06,-0.2401,0.0847,0.3248,0.22769,39.376,-352.344194,-352.334141,-352.333196,-352.378347,9
103924,CCC1(C)CC2(C)NC12,1.6694,89.84,-0.2187,0.0818,0.3005,0.216239,38.659,-368.385883,-368.375947,-368.375003,-368.419921,9
103925,CCC1(C)CC2(C)OC12,1.7375,85.74,-0.2419,0.085,0.327,0.203345,38.056,-388.272395,-388.262499,-388.261555,-388.306474,9
103926,CCC1(C)CC2(O)CC12,1.1401,85.61,-0.2448,0.0815,0.3263,0.204014,38.273,-388.26665,-388.256875,-388.255931,-388.300522,9
103927,CCC1(C)OC2(C)CC12,1.4263,85.94,-0.2266,0.0851,0.3116,0.203317,38.175,-388.271215,-388.261319,-388.260375,-388.30534,9
103928,CCC1(O)CC2(C)CC12,1.1669,86.09,-0.2369,0.0716,0.3085,0.203849,38.325,-388.272681,-388.262814,-388.26187,-388.306743,9
103929,CCC1(O)CC2(C)NC12,0.8619,82.78,-0.2218,0.07,0.2918,0.192447,37.611,-404.313838,-404.304093,-404.303149,-404.347766,9
103930,CCC1(O)CC2(C)OC12,1.7147,78.72,-0.246,0.0634,0.3094,0.17956,36.989,-424.199479,-424.189779,-424.188835,-424.23346,9
103931,CCC1(O)CC2(O)CC12,2.4091,78.64,-0.2416,0.0703,0.3119,0.180196,37.201,-424.194457,-424.184888,-424.183944,-424.228186,9
103932,COC1(C)CC2(C)CC12,1.1506,86.43,-0.2375,0.0868,0.3244,0.203677,37.842,-388.264101,-388.254287,-388.253342,-388.298028,9
103933,COC1(C)CC2(C)NC12,2.2226,83.12,-0.2208,0.0801,0.3009,0.192087,37.139,-404.300605,-404.290868,-404.289924,-404.334578,9
103934,COC1(C)CC2(C)OC12,2.7106,79.07,-0.2437,0.0853,0.329,0.179225,36.516,-424.186657,-424.176968,-424.176023,-424.220656,9
103935,COC1(C)CC2(O)CC12,1.3111,78.96,-0.2404,0.0805,0.3209,0.180015,36.727,-424.186169,-424.176632,-424.175687,-424.219837,9
103936,OCC1(O)CC2(O)CC12,3.2064,71.71,-0.2401,0.0615,0.3015,0.157306,35.481,-460.118261,-460.109129,-460.108185,-460.151573,9
103937,CC1(CC2(C1)CC2)CO,1.4688,86.22,-0.2542,0.0689,0.3231,0.204529,37.591,-388.266229,-388.256528,-388.255584,-388.300601,9
103938,CC1(CO)CC2(CC2)O1,2.2996,79.02,-0.2314,0.0729,0.3042,0.180839,35.782,-424.198872,-424.189613,-424.188669,-424.232873,9
103939,CC1(CO)CC2(CN2)C1,1.3425,82.55,-0.2387,0.0655,0.3042,0.193341,36.683,-404.308963,-404.299433,-404.298488,-404.343169,9
103940,CC1(CO)CC2(CO2)C1,1.9549,78.7,-0.2582,0.0629,0.3211,0.180579,35.95,-424.192596,-424.18318,-424.182235,-424.226709,9
103941,CCC1(CC2(C1)CC2)C,0.179,93.47,-0.2585,0.0826,0.3411,0.227977,38.837,-352.3431,-352.333165,-352.33222,-352.377724,9
103942,CCC1(C)CC2(CC2)O1,1.4475,86.32,-0.2214,0.0814,0.3028,0.203763,37.559,-388.274299,-388.264573,-388.263629,-388.308801,9
103943,CCC1(C)CC2(CO2)C1,1.8891,85.93,-0.256,0.0761,0.3321,0.204024,37.208,-388.269629,-388.25998,-388.259036,-388.303932,9
103944,CCC1(CC2(C1)CC2)O,1.3815,86.19,-0.2478,0.0701,0.3178,0.204148,37.844,-388.272298,-388.262569,-388.261625,-388.306637,9
103945,CCC1(O)CC2(CN2)C1,2.2262,82.6,-0.2379,0.0658,0.3038,0.192886,36.965,-404.313862,-404.304285,-404.303341,-404.348178,9
103946,CCC1(O)CC2(CO2)C1,2.0097,78.99,-0.2562,0.0619,0.3182,0.180139,36.169,-424.19782,-424.188368,-424.187424,-424.232084,9
103947,CC1(CC2(C1)CC2)OC,1.0401,86.75,-0.2406,0.0861,0.3267,0.203827,37.407,-388.261622,-388.251903,-388.250958,-388.295916,9
103948,COC1(C)CC2(CN2)C1,2.5106,83.06,-0.2395,0.0799,0.3195,0.192638,36.491,-404.30381,-404.294272,-404.293328,-404.33793,9
103949,COC1(C)CC2(CO2)C1,2.4474,79.19,-0.2514,0.0754,0.3268,0.179871,35.757,-424.187422,-424.177995,-424.17705,-424.221483,9
103950,C1CC12CC(C2)(CO)O,2.2983,78.81,-0.2551,0.065,0.3201,0.181316,36.069,-424.197387,-424.188159,-424.187214,-424.23111,9
103951,OCC1(O)CC2(CN2)C1,1.9151,75.58,-0.2386,0.0603,0.2988,0.170046,35.195,-440.238582,-440.229483,-440.228539,-440.272303,9
103952,OCC1(O)CC2(CO2)C1,1.1123,71.97,-0.2523,0.0592,0.3116,0.157065,34.562,-460.121983,-460.112937,-460.111993,-460.155803,9
103953,CC1(CO)CC2C(O)C12,1.5376,77.86,-0.2483,0.0605,0.3088,0.181576,36.148,-424.186327,-424.177059,-424.176115,-424.219649,9
103954,CC1(CO)OC2C(O)C12,1.7337,70.46,-0.2393,0.0561,0.2954,0.15797,34.087,-460.110783,-460.10204,-460.101096,-460.143719,9
103955,CC1C2CC(C)(CO)C12,1.2558,85.64,-0.2461,0.0733,0.3195,0.204938,37.575,-388.257436,-388.247752,-388.246808,-388.291338,9
103956,CC1C2CC(C)(CO)N12,1.7139,81.55,-0.222,0.0618,0.2838,0.193484,36.637,-404.295241,-404.285861,-404.284917,-404.328745,9
103957,CC1C2CC(O)(CO)C12,2.1069,78.49,-0.2369,0.0608,0.2977,0.181646,36.079,-424.187884,-424.178632,-424.177688,-424.221342,9
103958,CC1C2N1CC2(C)CO,1.6202,81.6,-0.2225,0.0635,0.286,0.193489,36.651,-404.294599,-404.285064,-404.28412,-404.328534,9
103959,CC1C2N1CC2(O)CO,3.857,74.77,-0.2205,0.0533,0.2737,0.169892,35.277,-440.223699,-440.214535,-440.213591,-440.257179,9
103960,CC1C2OC(C)(CO)C12,2.4768,78.14,-0.2412,0.0656,0.3068,0.181198,35.785,-424.183725,-424.174485,-424.173541,-424.217228,9
103961,CCC1(C)CC2C(C)C12,0.1664,92.34,-0.2454,0.0806,0.326,0.228288,38.872,-352.335332,-352.325374,-352.32443,-352.369665,9
103962,CCC1(C)CC2C(O)C12,1.4696,85.17,-0.2441,0.0732,0.3174,0.204869,37.551,-388.262878,-388.253293,-388.252349,-388.296575,9
103963,CCC1(C)CC2C1N2C,1.053,89.37,-0.2244,0.0775,0.3018,0.216423,38.031,-368.3679,-368.358155,-368.357211,-368.401688,9
103964,CCC1(C)CN2C(C)C12,1.6937,88.64,-0.2209,0.073,0.2939,0.216694,38.028,-368.372826,-368.362988,-368.362044,-368.407084,9
103965,CCC1(C)OC2C(C)C12,1.4417,85.39,-0.2305,0.0806,0.3111,0.204243,37.425,-388.259997,-388.250344,-388.2494,-388.293907,9
103966,CCC1(C)OC2C(O)C12,1.6841,77.58,-0.2326,0.0632,0.2958,0.180908,35.849,-424.186341,-424.177116,-424.176171,-424.219849,9
103967,CCC1(O)CC2C(C)C12,1.152,85.34,-0.2408,0.0751,0.316,0.204646,37.701,-388.264459,-388.254819,-388.253875,-388.298274,9
103968,CCC1(O)CC2C(O)C12,1.8211,78.09,-0.2392,0.0682,0.3074,0.180988,36.516,-424.191553,-424.182153,-424.181209,-424.225137,9
103969,CCC1(O)CC2C1N2C,2.332,82.41,-0.2245,0.0629,0.2874,0.192685,36.884,-404.300643,-404.291092,-404.290148,-404.334344,9
103970,CCC1(O)CN2C(C)C12,2.5506,81.62,-0.222,0.0615,0.2835,0.192712,37.065,-404.300069,-404.290413,-404.289469,-404.334094,9
103971,CN1C2CC(C)(CO)C12,1.1624,81.85,-0.2313,0.0565,0.2877,0.193095,36.672,-404.290923,-404.281398,-404.280453,-404.324749,9
103972,CN1C2CC(O)(CO)C12,1.5702,74.81,-0.228,0.0516,0.2796,0.169937,34.964,-440.221183,-440.212194,-440.21125,-440.254441,9
103973,COC1(C)CC2C(C)C12,1.0871,85.8,-0.2391,0.0834,0.3226,0.204249,37.358,-388.257446,-388.247726,-388.246782,-388.291365,9
103974,COC1(C)CC2C(O)C12,2.6434,77.94,-0.2365,0.0737,0.3103,0.181245,35.584,-424.187172,-424.178048,-424.177104,-424.220376,9
103975,COC1(C)CC2C1N2C,1.8603,82.74,-0.2274,0.0815,0.3089,0.192198,36.596,-404.284571,-404.275027,-404.274083,-404.318199,9
103976,COC1(C)CN2C(C)C12,1.5993,82.05,-0.226,0.0728,0.2988,0.192734,36.437,-404.29446,-404.284919,-404.283975,-404.328214,9
103977,OCC1(O)CC2C(O)C12,3.1424,71.08,-0.2294,0.0514,0.2808,0.158063,34.606,-460.115472,-460.106608,-460.105664,-460.148538,9
103978,CC1(CO)CC2CC12O,1.1492,78.06,-0.2452,0.0735,0.3187,0.180751,36.946,-424.189709,-424.18015,-424.179205,-424.223261,9
103979,CC1(CO)OC2CC12O,2.8974,70.85,-0.2351,0.064,0.299,0.156988,35.121,-460.112664,-460.103569,-460.102625,-460.145838,9
103980,CC12CC1CC2(C)CO,1.6045,85.36,-0.2428,0.0743,0.3171,0.204395,38.091,-388.264959,-388.255139,-388.254194,-388.298715,9
103981,CC12CC1CC2(O)CO,2.4077,78.46,-0.2431,0.0624,0.3055,0.181331,36.435,-424.197516,-424.188156,-424.187212,-424.23093,9
103982,CC12CC1OC2(C)CO,2.4916,77.91,-0.2352,0.0738,0.309,0.180652,36.269,-424.190456,-424.181079,-424.180135,-424.223873,9
103983,CC12CN1CC2(C)CO,1.9747,81.48,-0.2245,0.0689,0.2934,0.192842,37.176,-404.304183,-404.294482,-404.293537,-404.337934,9
103984,CC12CN1CC2(O)CO,2.686,74.75,-0.2277,0.0553,0.2829,0.169608,35.584,-440.236306,-440.227039,-440.226095,-440.269758,9
103985,CC12NC1CC2(C)CO,2.9286,82.19,-0.22,0.0727,0.2928,0.192904,37.356,-404.306483,-404.29676,-404.295816,-404.340232,9
103986,CC12NC1CC2(O)CO,3.729,75.22,-0.2202,0.0604,0.2806,0.169637,35.808,-440.233807,-440.22453,-440.223585,-440.267184,9
103987,CC12OC1CC2(C)CO,2.8927,78.18,-0.2437,0.0696,0.3132,0.179958,36.76,-424.193041,-424.183341,-424.182397,-424.226881,9
103988,CC12OC1CC2(O)CO,4.0613,71.3,-0.2415,0.0555,0.297,0.156641,35.222,-460.120064,-460.110796,-460.109852,-460.153562,9
103989,CCC1(C)CC2CC12C,0.2679,92.28,-0.2406,0.083,0.3236,0.228032,39.22,-352.342232,-352.332289,-352.331345,-352.376154,9
103990,CCC1(C)CC2CC12O,1.1606,84.99,-0.2428,0.0745,0.3173,0.204097,38.249,-388.266897,-388.257102,-388.256158,-388.300757,9
103991,CCC1(C)CC2NC12C,1.6605,89.11,-0.2188,0.0796,0.2984,0.216594,38.489,-368.384605,-368.374776,-368.373832,-368.418423,9
103992,CCC1(C)CC2OC12C,1.7521,85.02,-0.2418,0.081,0.3228,0.203559,37.964,-388.271427,-388.261582,-388.260638,-388.305356,9
103993,CCC1(C)CN2CC12C,1.7147,88.32,-0.2236,0.0776,0.3012,0.216323,38.393,-368.381683,-368.371809,-368.370865,-368.415695,9
103994,CCC1(C)OC2CC12C,1.6568,85.2,-0.2266,0.0846,0.3112,0.20365,37.981,-388.265619,-388.255822,-388.254878,-388.299516,9
103995,CCC1(C)OC2CC12O,2.0855,78.08,-0.2271,0.0702,0.2974,0.1799,36.887,-424.18815,-424.178582,-424.177638,-424.22186,9
103996,CCC1(O)CC2CC12C,1.077,85.46,-0.2363,0.0701,0.3064,0.204014,38.309,-388.272365,-388.262513,-388.261568,-388.306293,9
103997,CCC1(O)CC2CC12O,2.2281,78.06,-0.2227,0.0595,0.2822,0.180621,36.861,-424.198881,-424.189384,-424.188439,-424.232577,9
103998,CCC1(O)CC2NC12C,0.6587,82.2,-0.2209,0.0694,0.2904,0.192526,37.612,-404.314189,-404.304421,-404.303477,-404.348099,9
103999,CCC1(O)CC2OC12C,1.6563,78.18,-0.2449,0.0632,0.3081,0.179545,37.024,-424.199989,-424.190233,-424.189289,-424.233993,9
104000,CCC1(O)CN2CC12C,2.3852,81.58,-0.2232,0.0622,0.2854,0.192333,37.468,-404.310646,-404.300864,-404.29992,-404.344657,9
104001,COC1(C)CC2CC12C,1.0282,85.82,-0.2372,0.0854,0.3226,0.203959,37.715,-388.262673,-388.252934,-388.251989,-388.296428,9
104002,COC1(C)CC2CC12O,0.8239,78.45,-0.2418,0.0807,0.3225,0.180128,36.669,-424.187248,-424.177702,-424.176758,-424.220887,9
104003,COC1(C)CC2NC12C,2.057,82.55,-0.2205,0.0807,0.3012,0.192288,37.059,-404.299646,-404.289953,-404.289009,-404.333492,9
104004,COC1(C)CC2OC12C,2.5703,78.54,-0.2433,0.0811,0.3244,0.179267,36.515,-424.186098,-424.176395,-424.175451,-424.220052,9
104005,COC1(C)CN2CC12C,1.6285,82.01,-0.2251,0.0777,0.3028,0.192188,36.918,-404.301344,-404.291665,-404.290721,-404.335175,9
104006,OCC1(O)CC2CC12O,2.3375,71.2,-0.2234,0.0543,0.2777,0.157906,34.958,-460.122753,-460.113813,-460.112869,-460.155892,9
104007,CC1(CO)CC2CC1C2,1.3277,84.71,-0.2619,0.0755,0.3373,0.207401,34.954,-388.277704,-388.269054,-388.26811,-388.310408,9
104008,CC1(CO)CC2CC1O2,2.6195,77.31,-0.2425,0.0702,0.3127,0.183045,33.686,-424.200009,-424.191508,-424.190564,-424.232699,9
104009,CC1(CO)OC2CC1C2,2.6877,77.43,-0.243,0.0818,0.3248,0.183633,33.21,-424.203697,-424.195521,-424.194576,-424.235998,9
104010,CCC1(C)CC2CC1C2,0.0858,91.68,-0.286,0.0837,0.3697,0.230876,36.217,-352.354518,-352.345676,-352.344732,-352.387376,9
104011,CCC1(C)CC2CC1O2,1.5612,84.2,-0.2408,0.0838,0.3246,0.206444,35.038,-388.278165,-388.269423,-388.268479,-388.311001,9
104012,CCC1(C)OC2CC1C2,1.4327,84.8,-0.2343,0.0878,0.3221,0.20639,35.061,-388.278669,-388.269915,-388.268971,-388.311846,9
104013,CCC1(O)CC2CC1C2,1.3048,84.67,-0.255,0.0719,0.3269,0.207033,35.138,-388.286818,-388.278185,-388.277241,-388.319507,9
104014,CCC1(O)CC2CC1O2,1.7083,77.23,-0.2426,0.0639,0.3065,0.182743,33.907,-424.208365,-424.199857,-424.198913,-424.241002,9
104015,COC1(C)CC2CC1C2,0.9711,85.15,-0.243,0.0875,0.3305,0.206706,34.724,-388.275629,-388.267035,-388.266091,-388.30819,9
104016,COC1(C)CC2CC1O2,2.5368,77.69,-0.2363,0.0854,0.3217,0.18213,33.583,-424.193046,-424.184487,-424.183543,-424.225807,9
104017,COC1(C)OC2CC1C2,0.7672,78.03,-0.2454,0.0945,0.34,0.182483,33.404,-424.205954,-424.19753,-424.196586,-424.238525,9
104018,OCC1(O)CC2CC1C2,2.1771,77.7,-0.2482,0.0632,0.3114,0.184206,33.359,-424.211289,-424.203126,-424.202182,-424.243496,9
104019,OCC1(O)CC2CC1O2,1.4744,70.18,-0.2409,0.0578,0.2987,0.159809,32.16,-460.132686,-460.124613,-460.123669,-460.164971,9
104020,CC1(CO)CC2CC2C1,1.5018,84.37,-0.2579,0.074,0.3319,0.206373,36.113,-388.289066,-388.279919,-388.278975,-388.322538,9
104021,CC1(CO)CC2CC2O1,2.3757,77.29,-0.2379,0.0776,0.3156,0.182523,34.283,-424.21824,-424.209554,-424.20861,-424.251358,9
104022,CC1(CO)CC2CN2C1,2.2131,80.77,-0.2209,0.0706,0.2915,0.194842,35.166,-404.325246,-404.316204,-404.31526,-404.358652,9
104023,CC1(CO)CC2NC2C1,0.8788,80.93,-0.2361,0.0691,0.3052,0.195335,35.091,-404.332114,-404.323221,-404.322277,-404.365618,9
104024,CC1(CO)CC2OC2C1,1.1085,76.85,-0.2557,0.0699,0.3256,0.182628,34.331,-424.219848,-424.211097,-424.210152,-424.252843,9
104025,CC1(CO)OC2CC2O1,2.0401,70.37,-0.2391,0.0773,0.3164,0.157967,33.09,-460.142592,-460.134072,-460.133128,-460.17548,9
104026,CCC1(C)CC2CC2C1,0.1612,91.25,-0.2579,0.0791,0.337,0.230046,37.24,-352.364854,-352.355577,-352.354633,-352.398395,9
104027,CCC1(C)CC2CC2O1,1.3082,84.69,-0.2307,0.0811,0.3118,0.205528,36.033,-388.292064,-388.282924,-388.28198,-388.325647,9
104028,CCC1(C)CC2CN2C1,1.5971,87.62,-0.2218,0.0799,0.3017,0.218489,36.384,-368.400626,-368.391454,-368.39051,-368.434116,9
104029,CCC1(C)CC2OC2C1,1.7088,84.1,-0.2541,0.0843,0.3384,0.20595,35.744,-388.295524,-388.286507,-388.285563,-388.328689,9
104030,CCC1(C)OC2CC2O1,0.8814,77.78,-0.2395,0.0859,0.3253,0.180885,34.807,-424.218713,-424.20974,-424.208795,-424.252156,9
104031,CCC1(O)CC2CC2C1,1.2506,84.17,-0.2534,0.0731,0.3265,0.206365,36.261,-388.294235,-388.285154,-388.284209,-388.327554,9
104032,CCC1(O)CC2CN2C1,1.937,80.58,-0.2235,0.0663,0.2898,0.194647,35.346,-404.330107,-404.321148,-404.320204,-404.363367,9
104033,CCC1(O)CC2NC2C1,1.4566,81.02,-0.2366,0.0755,0.3121,0.195094,35.391,-404.339817,-404.330931,-404.329987,-404.372908,9
104034,CCC1(O)CC2OC2C1,1.1991,77.02,-0.2559,0.0698,0.3257,0.182293,34.611,-424.225142,-424.216361,-424.215416,-424.258169,9
104035,COC1(C)CC2CC2C1,1.1819,84.76,-0.2437,0.0826,0.3263,0.206172,35.746,-388.286653,-388.277683,-388.276739,-388.319678,9
104036,COC1(C)CC2CC2O1,0.5582,77.57,-0.2375,0.0898,0.3273,0.181872,34.374,-424.219394,-424.210598,-424.209654,-424.25239,9
104037,COC1(C)CC2CN2C1,1.7161,81.19,-0.2169,0.0804,0.2973,0.19456,34.813,-404.323023,-404.314195,-404.313251,-404.355925,9
104038,COC1(C)CC2NC2C1,2.2776,81.53,-0.2373,0.0747,0.312,0.194492,34.994,-404.324809,-404.315856,-404.314912,-404.358262,9
104039,COC1(C)CC2OC2C1,2.5183,77.55,-0.2468,0.0846,0.3314,0.181737,34.191,-424.209579,-424.200724,-424.19978,-424.243169,9
104040,OCC1(O)CC2CC2C1,2.5074,76.79,-0.2565,0.0667,0.3232,0.183326,34.556,-424.221084,-424.21246,-424.211516,-424.253861,9
104041,OCC1(O)CC2CN2C1,1.8337,73.32,-0.232,0.0633,0.2952,0.171569,33.623,-440.256821,-440.248313,-440.247369,-440.289614,9
104042,OCC1(O)CC2NC2C1,1.5871,73.93,-0.2367,0.0688,0.3055,0.17205,33.74,-440.266666,-440.258179,-440.257235,-440.299297,9
104043,OCC1(O)CC2OC2C1,0.872,69.96,-0.2545,0.0634,0.3179,0.159239,32.957,-460.151872,-460.143492,-460.142547,-460.184447,9
104044,CC1(CO)CC2CCC12,1.4131,85.06,-0.2584,0.0731,0.3315,0.205692,36.086,-388.262432,-388.253131,-388.252187,-388.296363,9
104045,CC1(CO)CC2COC12,2.2585,77.99,-0.2398,0.0687,0.3085,0.182017,34.297,-424.186559,-424.177558,-424.176613,-424.22008,9
104046,CC1(CO)CC2OCC12,2.8855,77.85,-0.2377,0.0692,0.3069,0.181851,34.371,-424.184943,-424.175917,-424.174973,-424.218711,9
104047,CC1(CO)NC2COC12,1.0288,74.47,-0.2239,0.0592,0.283,0.170763,33.609,-440.230187,-440.221431,-440.220487,-440.263362,9
104048,CC1(CO)OC2CCC12,2.539,77.76,-0.2424,0.0696,0.312,0.182303,34.077,-424.197006,-424.188264,-424.18732,-424.230228,9
104049,CC1(CO)OC2CNC12,3.3164,74.49,-0.2298,0.068,0.2978,0.170982,33.434,-440.235186,-440.226565,-440.225621,-440.26817,9
104050,CC1(CO)OC2COC12,1.9303,70.67,-0.2475,0.0556,0.3032,0.158397,32.428,-460.117453,-460.108946,-460.108002,-460.150437,9
104051,CCC1(C)CC2CCC12,0.0882,92.01,-0.2576,0.0802,0.3378,0.229151,37.352,-352.339076,-352.329584,-352.328639,-352.373267,9
104052,CCC1(C)CC2COC12,1.585,84.83,-0.2382,0.08,0.3182,0.205457,35.58,-388.264757,-388.255563,-388.254619,-388.298478,9
104053,CCC1(C)CC2OCC12,1.7762,84.77,-0.2376,0.077,0.3146,0.205392,35.598,-388.26184,-388.252644,-388.2517,-388.29585,9
104054,CCC1(C)OC2CCC12,1.5154,85.02,-0.2353,0.0796,0.3149,0.205268,35.873,-388.271119,-388.261905,-388.260961,-388.30491,9
104055,CCC1(C)OC2COC12,1.1088,77.91,-0.2443,0.0651,0.3093,0.181335,34.2,-424.193999,-424.185037,-424.184093,-424.227503,9
104056,CCC1(O)CC2CCC12,1.2474,84.85,-0.2461,0.0718,0.3179,0.205406,36.267,-388.268021,-388.258757,-388.257813,-388.302018,9
104057,CCC1(O)CC2COC12,2.1872,77.65,-0.2414,0.0635,0.3049,0.181612,34.563,-424.192503,-424.18348,-424.182535,-424.22617,9
104058,CCC1(O)CC2OCC12,1.5193,77.7,-0.2397,0.0656,0.3053,0.181576,34.559,-424.190871,-424.181881,-424.180937,-424.22469,9
104059,COC1(C)CC2CCC12,1.0257,85.36,-0.2397,0.082,0.3217,0.205243,35.79,-388.260076,-388.250873,-388.249929,-388.293695,9
104060,COC1(C)CC2COC12,2.6478,78.34,-0.2386,0.0746,0.3132,0.181279,34.067,-424.178437,-424.169426,-424.168482,-424.212146,9
104061,COC1(C)CC2OCC12,2.2333,78.07,-0.2368,0.0771,0.3138,0.181407,34.101,-424.181818,-424.172883,-424.171939,-424.215305,9
104062,COC1(C)CN2CCC12,1.3824,81.72,-0.2087,0.0744,0.2832,0.193742,34.744,-404.293738,-404.284649,-404.283705,-404.327559,9
104063,OCC1(O)CC2CCC12,0.8751,77.36,-0.2446,0.0634,0.308,0.182289,34.659,-424.190316,-424.181175,-424.18023,-424.224941,9
104064,OCC1(O)CC2COC12,1.8888,69.99,-0.2354,0.055,0.2904,0.159245,32.378,-460.119446,-460.111066,-460.110122,-460.152739,9
104065,OCC1(O)CC2OCC12,2.2187,70.67,-0.2419,0.0565,0.2984,0.15856,32.908,-460.114383,-460.105804,-460.104859,-460.147664,9
104066,OCC1(O)CN2CCC12,1.2327,73.71,-0.2153,0.0606,0.2759,0.170937,33.518,-440.226919,-440.218242,-440.217298,-440.260412,9
104067,CC1=CCC(C)(CO)C1,1.553,87.46,-0.2259,0.034,0.2599,0.204947,37.953,-388.313151,-388.303258,-388.302313,-388.347447,9
104068,CC1=CCC(O)(CO)C1,2.2427,80.57,-0.2257,0.0335,0.2592,0.181397,36.623,-424.243312,-424.233698,-424.232754,-424.277495,9
104069,CC1=NCC(C)(CO)O1,0.7032,75.58,-0.2446,0.0252,0.2698,0.169901,35.211,-440.317966,-440.308441,-440.307497,-440.352418,9
104070,CCC1(C)CC=C(C)C1,0.2591,94.71,-0.2244,0.0359,0.2603,0.228144,39.315,-352.389175,-352.378984,-352.37804,-352.42375,9
104071,CCC1(C)CN=C(C)O1,1.567,82.8,-0.2372,0.035,0.2722,0.192917,36.837,-404.393938,-404.383966,-404.383022,-404.429082,9
104072,CCC1(O)CC=C(C)C1,1.1554,87.83,-0.2268,0.0354,0.2622,0.204302,38.268,-388.318466,-388.308458,-388.307514,-388.352996,9
104073,COC1(C)CC=C(C)C1,0.8347,88.13,-0.2276,0.0326,0.2602,0.204106,37.82,-388.306943,-388.29699,-388.296046,-388.341354,9
104074,COC1(C)CN=C(C)O1,2.2254,76.22,-0.2475,0.031,0.2785,0.16917,35.187,-440.316623,-440.307027,-440.306083,-440.350946,9
104075,COC1(C)CN=C(N)O1,2.4072,72.63,-0.223,0.0594,0.2823,0.15889,34.654,-456.372188,-456.362947,-456.362003,-456.405991,9
104076,CC1(CO)CC=CC1=O,4.2499,77.07,-0.246,-0.0563,0.1897,0.159341,33.063,-423.066462,-423.057818,-423.056873,-423.099557,9
104077,CC1(CO)NC=CC1=O,3.4829,74.49,-0.2185,-0.0283,0.1902,0.147519,33.417,-439.120357,-439.111481,-439.110537,-439.15366,9
104078,CCC1(C)CC=CC1=O,3.2711,84.1,-0.232,-0.0435,0.1885,0.182092,35.122,-387.138193,-387.128919,-387.127975,-387.172235,9
104079,CCC1(C)NC=CC1=O,4.5429,81.6,-0.2138,-0.0238,0.19,0.170456,35.179,-403.19553,-403.186217,-403.185273,-403.229259,9
104080,CCC1(O)CC=CC1=O,2.925,76.91,-0.2427,-0.0549,0.1878,0.15867,33.691,-423.066711,-423.057858,-423.056914,-423.100061,9
104081,COC1(C)CC=CC1=O,2.5473,77.77,-0.2233,-0.0503,0.173,0.157945,33.711,-423.052253,-423.043142,-423.042198,-423.086259,9
104082,OCC1(O)CC=CC1=O,3.5537,70.24,-0.2373,-0.0625,0.1748,0.136114,31.37,-458.993508,-458.985322,-458.984377,-459.026288,9
104083,CC1(CO)CC=CC1O,1.594,78.96,-0.2473,0.0132,0.2605,0.181741,36.542,-424.230394,-424.220825,-424.219881,-424.264383,9
104084,CC1C=CCC1(C)CO,1.2768,86.0,-0.2328,0.0295,0.2623,0.205303,37.75,-388.30326,-388.293537,-388.292593,-388.337106,9
104085,CC1C=CCC1(O)CO,2.2371,79.1,-0.2354,0.0276,0.2631,0.181847,36.341,-424.235443,-424.226021,-424.225077,-424.269219,9
104086,CC1N=COC1(C)CO,0.6615,74.32,-0.2496,0.0181,0.2678,0.170439,34.842,-440.30627,-440.297051,-440.296107,-440.340133,9
104087,CCC1(C)CC=CC1C,0.1302,92.99,-0.2352,0.0291,0.2643,0.228752,38.98,-352.378834,-352.36893,-352.367986,-352.412811,9
104088,CCC1(C)CC=CC1O,1.572,85.79,-0.2484,0.0118,0.2602,0.205244,37.766,-388.306775,-388.297064,-388.29612,-388.340743,9
104089,CCC1(C)OC=NC1C,1.8156,81.64,-0.243,0.0281,0.2712,0.193593,36.428,-404.381239,-404.371582,-404.370638,-404.41588,9
104090,CCC1(O)CC=CC1C,1.3334,86.06,-0.2374,0.0291,0.2665,0.204843,37.979,-388.308861,-388.299101,-388.298157,-388.342803,9
104091,CCC1(O)CC=CC1O,2.5542,78.92,-0.2502,0.0104,0.2606,0.181308,36.751,-424.235453,-424.225878,-424.224934,-424.26949,9
104092,COC1(C)CC=CC1C,0.9953,86.53,-0.2373,0.0265,0.2638,0.204601,37.515,-388.298497,-388.288745,-388.287801,-388.332498,9
104093,COC1(C)CC=CC1O,2.5653,79.07,-0.2427,0.021,0.2637,0.181477,35.99,-424.226653,-424.217343,-424.216398,-424.260122,9
104094,COC1(C)OC=NC1C,2.3429,75.18,-0.2522,0.024,0.2762,0.169543,34.896,-440.305865,-440.296432,-440.295488,-440.339952,9
104095,OCC1(O)CC=CC1O,2.235,72.01,-0.2473,0.0109,0.2582,0.158406,35.01,-460.160506,-460.15136,-460.150415,-460.194266,9
104096,CC1(CO)CC(=O)CO1,1.191,71.18,-0.2522,-0.0312,0.2211,0.157556,34.05,-460.18739,-460.178355,-460.177411,-460.221235,9
104097,CC1(CO)CCC(=N)O1,2.3611,76.08,-0.2587,0.0244,0.2831,0.171055,34.475,-440.316419,-440.307413,-440.306469,-440.350018,9
104098,CC1(CO)CCC(=O)C1,3.9792,78.14,-0.2331,-0.0107,0.2224,0.181273,35.96,-424.261792,-424.252293,-424.251348,-424.296029,9
104099,CC1(CO)CCC(=O)N1,2.7235,75.17,-0.2432,0.0294,0.2726,0.171149,35.063,-440.337611,-440.328359,-440.327414,-440.371581,9
104100,CC1(CO)CCC(=O)O1,3.7389,71.09,-0.2695,0.0086,0.2781,0.158861,33.52,-460.219142,-460.210279,-460.209335,-460.252672,9
104101,CC1(CO)CNC(=O)C1,3.3233,75.0,-0.2358,0.0383,0.2741,0.171161,35.056,-440.333791,-440.324485,-440.32354,-440.367675,9
104102,CC1(CO)CNC(=O)N1,4.4986,71.6,-0.2421,0.0574,0.2995,0.16028,34.285,-456.395725,-456.386665,-456.385721,-456.42917,9
104103,CC1(CO)CNC(=O)O1,4.3857,67.7,-0.264,0.0488,0.3128,0.147989,32.842,-476.278963,-476.27022,-476.269276,-476.312314,9
104104,CC1(CO)COC(=N)C1,2.7852,76.13,-0.2531,0.0326,0.2857,0.170959,34.667,-440.307761,-440.298555,-440.297611,-440.341527,9
104105,CC1(CO)COC(=N)O1,3.6338,69.07,-0.2588,0.0492,0.308,0.147352,32.666,-476.246484,-476.237741,-476.236797,-476.280005,9
104106,CC1(CO)COC(=O)C1,4.1126,70.95,-0.2619,0.0162,0.2781,0.158762,33.725,-460.210198,-460.20115,-460.200206,-460.243866,9
104107,CC1(CO)COC(=O)N1,5.3004,67.82,-0.2582,0.0481,0.3064,0.147761,33.0,-476.273762,-476.264863,-476.263919,-476.30731,9
104108,CC1(CO)COC(=O)O1,4.1341,64.07,-0.2833,0.0353,0.3186,0.135475,31.496,-496.154344,-496.145784,-496.14484,-496.187819,9
104109,CC1(CO)OCC(=N)O1,2.5091,69.12,-0.2585,0.0215,0.2801,0.14663,33.193,-476.24055,-476.231652,-476.230707,-476.274105,9
104110,CC1(CO)OCC(=O)O1,2.6477,64.3,-0.2652,0.0048,0.2699,0.134388,32.256,-496.143067,-496.134318,-496.133373,-496.176503,9
104111,CCC1(C)CC(=O)CO1,2.1539,78.49,-0.2411,-0.0223,0.2188,0.180625,35.766,-424.262244,-424.252777,-424.251833,-424.296425,9
104112,CCC1(C)CCC(=N)O1,3.2762,83.28,-0.2507,0.0337,0.2844,0.194096,36.138,-404.392174,-404.382713,-404.381768,-404.426296,9
104113,CCC1(C)CCC(=O)C1,2.9283,85.1,-0.2341,-0.012,0.2222,0.204814,37.202,-388.3388,-388.329129,-388.328185,-388.37314,9
104114,CCC1(C)CCC(=O)N1,3.9666,82.39,-0.2349,0.0383,0.2731,0.194439,36.47,-404.414061,-404.404507,-404.403563,-404.448302,9
104115,CCC1(C)CCC(=O)O1,4.2896,78.28,-0.2602,0.0183,0.2785,0.181946,35.17,-424.294927,-424.285623,-424.284679,-424.328921,9
104116,CCC1(C)CNC(=O)C1,3.9048,81.93,-0.2354,0.0386,0.274,0.194678,36.256,-404.40952,-404.400029,-404.399085,-404.443554,9
104117,CCC1(C)CNC(=O)N1,4.1002,78.53,-0.2425,0.0611,0.3036,0.183661,35.699,-420.471795,-420.46249,-420.461546,-420.505527,9
104118,CCC1(C)CNC(=O)O1,4.7864,74.84,-0.2581,0.0565,0.3145,0.171078,34.471,-440.354658,-440.34548,-440.344536,-440.388472,9
104119,CCC1(C)COC(=N)C1,3.3243,83.13,-0.253,0.0332,0.2862,0.194334,35.936,-404.383685,-404.374247,-404.373303,-404.417754,9
104120,CCC1(C)COC(=N)O1,4.2701,76.19,-0.25,0.0579,0.3078,0.170422,34.325,-440.322645,-440.313452,-440.312508,-440.356665,9
104121,CCC1(C)COC(=O)C1,4.5735,77.83,-0.2612,0.0167,0.2779,0.182212,34.965,-424.286116,-424.276862,-424.275918,-424.320036,9
104122,CCC1(C)COC(=O)N1,5.1541,74.69,-0.2578,0.0522,0.31,0.171131,34.431,-440.350022,-440.340869,-440.339925,-440.383873,9
104123,CCC1(C)COC(=O)O1,5.2392,71.14,-0.2869,0.0446,0.3315,0.158539,33.138,-460.231085,-460.222076,-460.221132,-460.265069,9
104124,CCC1(C)OCC(=N)O1,2.289,76.17,-0.2649,0.0246,0.2895,0.16968,34.738,-440.319247,-440.309932,-440.308988,-440.353385,9
104125,CCC1(C)OCC(=O)O1,3.0361,71.34,-0.2709,0.0069,0.2778,0.157522,33.745,-460.221071,-460.211939,-460.210995,-460.255063,9
104126,CCC1(O)CCC(=O)C1,2.961,78.21,-0.2355,-0.0119,0.2236,0.181045,36.1,-424.269671,-424.260199,-424.259254,-424.303961,9
104127,CCC1(O)CNC(=O)C1,5.038,75.19,-0.2367,0.0398,0.2764,0.170744,35.24,-440.337562,-440.328243,-440.327299,-440.371574,9
104128,CCC1(O)COC(=N)C1,3.712,76.14,-0.2565,0.03,0.2864,0.170589,34.849,-440.310407,-440.301226,-440.300282,-440.344259,9
104129,CCC1(O)COC(=O)C1,3.3915,70.99,-0.2663,0.0056,0.2718,0.158292,33.945,-460.214621,-460.205563,-460.204619,-460.248375,9
104130,COC1(C)CC(=O)CO1,2.6679,71.61,-0.2438,-0.0208,0.223,0.156907,34.084,-460.189046,-460.179871,-460.178927,-460.222999,9
104131,COC1(C)CCC(=N)O1,2.9351,76.45,-0.259,0.0308,0.2899,0.170141,34.562,-440.316882,-440.307664,-440.306719,-440.350793,9
104132,COC1(C)CCC(=O)C1,2.3565,78.47,-0.237,-0.0164,0.2206,0.180619,35.765,-424.256353,-424.246857,-424.245913,-424.290671,9
104133,COC1(C)CCC(=O)O1,3.6303,71.5,-0.2633,0.0144,0.2777,0.15791,33.646,-460.219455,-460.210356,-460.209412,-460.253344,9
104134,COC1(C)CNC(=O)C1,4.3313,75.48,-0.2402,0.0352,0.2754,0.170457,34.817,-440.325945,-440.316649,-440.315705,-440.359902,9
104135,COC1(C)CNC(=O)O1,4.208,68.24,-0.2594,0.0561,0.3155,0.146945,33.087,-476.277673,-476.268613,-476.267668,-476.31157,9
104136,COC1(C)COC(=N)C1,3.5737,76.6,-0.2565,0.0296,0.286,0.170057,34.524,-440.299209,-440.289928,-440.288984,-440.3333,9
104137,COC1(C)COC(=N)O1,3.744,69.53,-0.2533,0.0555,0.3088,0.146633,32.651,-476.245563,-476.236663,-476.235719,-476.279337,9
104138,COC1(C)COC(=O)C1,4.5669,71.37,-0.2652,0.0128,0.2781,0.157929,33.558,-460.201603,-460.192495,-460.191551,-460.235572,9
104139,COC1(C)COC(=O)O1,5.0067,64.54,-0.2856,0.0415,0.3271,0.134714,31.498,-496.153685,-496.144967,-496.144022,-496.187398,9
104140,OCC1(O)CCC(=O)C1,3.5291,70.92,-0.2338,-0.0144,0.2194,0.158001,34.459,-460.192529,-460.183461,-460.182516,-460.226439,9
104141,OCC1(O)CNC(=O)C1,4.2844,68.02,-0.2396,0.0353,0.2749,0.147836,33.539,-476.263411,-476.254548,-476.253604,-476.296897,9
104142,OCC1(O)COC(=N)C1,3.7257,69.04,-0.2562,0.0294,0.2856,0.147624,33.129,-476.236562,-476.227814,-476.22687,-476.269951,9
104143,OCC1(O)COC(=O)C1,4.7491,63.95,-0.2643,0.0128,0.277,0.135421,32.195,-496.138918,-496.130322,-496.129378,-496.172215,9
104144,CC1(CO)COC(N)=N1,2.8463,72.92,-0.2281,0.0478,0.2759,0.159899,34.51,-456.371868,-456.362746,-456.361802,-456.405847,9
104145,CC1=CC(C)(CO)CC1,1.9466,88.3,-0.2297,0.0204,0.2501,0.205056,38.019,-388.31307,-388.303116,-388.302172,-388.347443,9
104146,CC1=CC(C)(CO)OC1,2.9485,81.59,-0.2301,0.0157,0.2457,0.180909,36.396,-424.240563,-424.230841,-424.229897,-424.274906,9
104147,CC1=CC(O)(CO)CC1,2.0447,81.69,-0.2295,0.0304,0.2599,0.181396,36.761,-424.243204,-424.233448,-424.232504,-424.277628,9
104148,CC1=NC(C)(CO)CO1,2.1921,76.42,-0.2449,0.019,0.2639,0.170255,34.977,-440.315511,-440.306031,-440.305087,-440.349911,9
104149,CCC1(C)CCC(C)=C1,0.3456,95.67,-0.2251,0.0321,0.2572,0.228151,39.486,-352.388907,-352.378569,-352.377625,-352.423838,9
104150,CCC1(C)COC(C)=N1,0.9302,83.67,-0.2395,0.0318,0.2712,0.193123,36.797,-404.389611,-404.379632,-404.378688,-404.424708,9
104151,CCC1(C)COC(N)=N1,1.4311,80.14,-0.2204,0.0603,0.2807,0.182736,36.333,-420.445468,-420.435813,-420.434869,-420.48053,9
104152,CCC1(C)OCC(C)=C1,1.6234,89.08,-0.2248,0.0248,0.2496,0.203676,38.228,-388.315145,-388.30489,-388.303946,-388.350141,9
104153,CCC1(O)CCC(C)=C1,1.4819,88.77,-0.2356,0.0197,0.2552,0.204246,38.569,-388.318759,-388.308494,-388.30755,-388.353654,9
104154,COC1(C)CCC(C)=C1,1.1963,89.06,-0.2356,0.0209,0.2564,0.203928,38.064,-388.307341,-388.297159,-388.296215,-388.342237,9
104155,COC1(C)OCC(C)=C1,1.1435,81.88,-0.2437,0.0188,0.2626,0.179948,36.533,-424.238591,-424.228667,-424.227723,-424.273155,9
104156,CC1(CO)CC(O)CO1,3.1018,74.17,-0.2455,0.0646,0.31,0.181781,36.034,-461.367395,-461.357942,-461.356997,-461.401462,9
104157,CC1(CO)CCC(O)C1,1.6728,81.17,-0.2564,0.0717,0.3281,0.205279,38.16,-425.436774,-425.426765,-425.425821,-425.471753,9
104158,CC1CC(C)(CO)CO1,2.672,81.48,-0.2362,0.0685,0.3048,0.204742,37.861,-425.436667,-425.426528,-425.425584,-425.471823,9
104159,CC1CC(O)(CO)CO1,2.3087,74.47,-0.2424,0.0602,0.3027,0.181698,36.266,-461.368488,-461.358913,-461.357969,-461.402928,9
104160,CC1CCC(C)(CO)C1,1.2547,88.54,-0.2628,0.0733,0.336,0.228783,39.375,-389.513524,-389.503271,-389.502327,-389.54866,9
104161,CC1CCC(C)(CO)O1,2.6885,81.5,-0.2431,0.0764,0.3195,0.205187,37.487,-425.44887,-425.439111,-425.438167,-425.483345,9
104162,CC1CCC(O)(CO)C1,2.5064,81.01,-0.2557,0.0631,0.3188,0.205507,37.869,-425.445612,-425.435826,-425.434882,-425.480192,9
104163,CC1COC(C)(CO)C1,2.6789,81.28,-0.245,0.0747,0.3198,0.205437,37.351,-425.443917,-425.434153,-425.433208,-425.478461,9
104164,CC1COC(C)(CO)O1,2.5853,74.51,-0.2449,0.0793,0.3242,0.180965,36.147,-461.375775,-461.36611,-461.365166,-461.410343,9
104165,CC1OCC(C)(CO)O1,1.659,74.5,-0.2524,0.0854,0.3378,0.181203,35.913,-461.375301,-461.365745,-461.3648,-461.40962,9
104166,CCC1(C)CC(C)CO1,1.4221,88.73,-0.2382,0.0794,0.3176,0.228012,39.293,-389.518346,-389.507993,-389.507049,-389.553648,9
104167,CCC1(C)CC(O)CO1,1.3768,80.94,-0.2455,0.0684,0.3139,0.205037,37.624,-425.442416,-425.43264,-425.431696,-425.476826,9
104168,CCC1(C)CCC(C)C1,0.0472,95.56,-0.2921,0.0775,0.3696,0.252335,40.596,-353.589321,-353.578881,-353.577937,-353.624454,9
104169,CCC1(C)CCC(C)O1,1.2908,88.82,-0.2376,0.08,0.3177,0.228041,39.301,-389.522827,-389.512545,-389.511601,-389.557934,9
104170,CCC1(C)CCC(O)C1,1.3432,87.91,-0.2611,0.0693,0.3303,0.229132,39.145,-389.51438,-389.504362,-389.503418,-389.548912,9
104171,CCC1(C)COC(C)C1,1.3068,88.53,-0.2454,0.0792,0.3246,0.228831,38.823,-389.513449,-389.50337,-389.502426,-389.548288,9
104172,CCC1(C)COC(C)O1,1.0273,81.57,-0.2442,0.0804,0.3247,0.204004,37.75,-425.448778,-425.438601,-425.437657,-425.484222,9
104173,CCC1(C)OCC(C)O1,0.8899,81.9,-0.2447,0.0857,0.3304,0.203779,37.898,-425.452009,-425.441865,-425.440921,-425.487129,9
104174,CCC1(O)CCC(C)C1,1.2878,88.55,-0.2552,0.0687,0.3238,0.228419,39.648,-389.520622,-389.510255,-389.50931,-389.555958,9
104175,CCC1(O)CCC(O)C1,1.6132,81.04,-0.255,0.0677,0.3228,0.205315,38.067,-425.445645,-425.435837,-425.434893,-425.480155,9
104176,CCC1(O)COC(C)C1,1.5746,81.78,-0.2401,0.0627,0.3028,0.204426,38.072,-425.443527,-425.433392,-425.432448,-425.47849,9
104177,COC1(C)CC(C)CO1,0.6336,81.71,-0.2549,0.0856,0.3405,0.204569,37.503,-425.444221,-425.434235,-425.433291,-425.479154,9
104178,COC1(C)CC(O)CO1,1.7904,74.23,-0.2509,0.0789,0.3298,0.181555,35.73,-461.37313,-461.36373,-461.362786,-461.40701,9
104179,COC1(C)CCC(C)C1,1.0381,88.96,-0.2441,0.0807,0.3247,0.228157,39.171,-389.508402,-389.498162,-389.497218,-389.543674,9
104180,COC1(C)CCC(C)O1,0.598,81.15,-0.2514,0.0814,0.3328,0.204422,37.581,-425.446944,-425.43698,-425.436035,-425.481646,9
104181,COC1(C)CCC(O)C1,2.207,81.71,-0.2454,0.0767,0.3221,0.204629,37.974,-425.43151,-425.421555,-425.420611,-425.466466,9
104182,COC1(C)COC(C)C1,1.8138,81.81,-0.2375,0.0774,0.3148,0.204085,37.639,-425.431046,-425.420899,-425.419955,-425.46635,9
104183,OCC1(O)CCC(O)C1,1.6022,73.82,-0.2493,0.0679,0.3172,0.182241,36.454,-461.370336,-461.360852,-461.359908,-461.404713,9
104184,CC1(C)CCC1(C)CO,1.349,88.18,-0.2611,0.0713,0.3324,0.226948,41.329,-389.485633,-389.475034,-389.47409,-389.51995,9
104185,CC1(C)CCC1(O)CO,2.2422,81.25,-0.2449,0.062,0.3069,0.203652,39.835,-425.419812,-425.409577,-425.408633,-425.453861,9
104186,CC1(C)COC1(C)CO,2.5581,80.77,-0.2444,0.0705,0.3149,0.203744,39.154,-425.416018,-425.405848,-425.404904,-425.450219,9
104187,CC1(CO)COC1(C)C,2.0122,81.02,-0.238,0.0677,0.3057,0.202877,39.849,-425.413148,-425.40258,-425.401636,-425.447862,9
104188,CC1(C)OCC1(O)CO,3.0819,74.22,-0.2397,0.0537,0.2933,0.179445,38.337,-461.34595,-461.335776,-461.334832,-461.380417,9
104189,CC1(O)CCC1(C)CO,1.3888,81.23,-0.2476,0.0718,0.3194,0.203172,40.309,-425.417325,-425.406872,-425.405927,-425.451596,9
104190,CC1(O)CCC1(O)CO,1.3624,74.31,-0.2482,0.0644,0.3126,0.179682,38.898,-461.351058,-461.340889,-461.339945,-461.385232,9
104191,CC1(O)COC1(C)CO,3.6576,74.05,-0.2441,0.0581,0.3022,0.179684,38.25,-461.345896,-461.335816,-461.334871,-461.380089,9
104192,CCC1(C)CCC1(C)C,0.0758,95.21,-0.2702,0.0754,0.3456,0.250638,42.409,-353.562371,-353.551634,-353.55069,-353.596955,9
104193,CCC1(C)CCC1(C)O,1.3105,88.3,-0.2483,0.0722,0.3205,0.226657,41.495,-389.493681,-389.483026,-389.482081,-389.528264,9
104194,CCC1(C)COC1(C)C,1.6931,88.08,-0.2377,0.0734,0.3111,0.226444,41.023,-389.489999,-389.479289,-389.478345,-389.524787,9
104195,CCC1(C)OCC1(C)C,1.6341,88.21,-0.2383,0.0756,0.3139,0.226488,40.991,-389.490745,-389.480021,-389.479077,-389.525627,9
104196,CCC1(C)OCC1(C)O,2.2971,81.48,-0.2396,0.0653,0.3049,0.202486,40.025,-425.420334,-425.40968,-425.408736,-425.455548,9
104197,CCC1(O)CCC1(C)C,1.324,88.32,-0.2491,0.0704,0.3196,0.226542,41.589,-389.494868,-389.484165,-389.483221,-389.529381,9
104198,CCC1(O)CCC1(C)O,2.6024,80.99,-0.2397,0.0585,0.2982,0.20316,40.102,-425.428329,-425.417991,-425.417047,-425.462676,9
104199,CCC1(O)COC1(C)C,2.2696,81.32,-0.2397,0.0594,0.2991,0.202268,40.139,-425.421187,-425.410486,-425.409542,-425.456301,9
104200,COC1(C)CCC1(C)C,0.9918,88.64,-0.2405,0.0794,0.3199,0.226246,41.098,-389.484373,-389.47369,-389.472746,-389.518998,9
104201,COC1(C)CCC1(C)O,1.1116,81.73,-0.2395,0.0769,0.3164,0.202328,40.16,-425.414912,-425.404307,-425.403362,-425.449575,9
104202,COC1(C)COC1(C)C,1.9113,81.57,-0.2398,0.0751,0.315,0.201836,39.734,-425.410329,-425.39958,-425.398636,-425.445749,9
104203,CC1(CO)CCC11CC1,1.251,85.45,-0.2603,0.0743,0.3346,0.204574,37.688,-388.264881,-388.255118,-388.254173,-388.299,9
104204,CC1(CO)CCC11CN1,1.2456,81.84,-0.2379,0.0692,0.3071,0.193401,36.769,-404.307129,-404.297526,-404.296582,-404.341122,9
104205,CC1(CO)CCC11CO1,0.3945,78.16,-0.2546,0.0696,0.3242,0.180685,36.026,-424.192094,-424.182564,-424.18162,-424.226145,9
104206,CC1(CO)COC11CC1,2.0847,78.28,-0.2244,0.0677,0.2921,0.180436,36.196,-424.187218,-424.177581,-424.176637,-424.221576,9
104207,CC1(CO)OCC11CC1,2.5428,78.05,-0.2432,0.0662,0.3094,0.181251,35.569,-424.193638,-424.184341,-424.183397,-424.227425,9
104208,CC1(CO)OCC11CN1,1.939,74.51,-0.248,0.0543,0.3023,0.17003,34.667,-440.234658,-440.225518,-440.224574,-440.268327,9
104209,CC1(CO)OCC11CO1,2.5866,71.01,-0.2524,0.06,0.3123,0.157224,33.963,-460.117882,-460.108812,-460.107868,-460.151574,9
104210,CCC1(C)CCC11CC1,0.1219,92.43,-0.26,0.0836,0.3436,0.228045,38.922,-352.342093,-352.332125,-352.331181,-352.376475,9
104211,CCC1(C)CCC11CO1,1.7237,85.1,-0.2522,0.0809,0.3331,0.204143,37.285,-388.269505,-388.25975,-388.258806,-388.303778,9
104212,CCC1(C)COC11CC1,1.7494,85.27,-0.223,0.0765,0.2995,0.203903,37.425,-388.264819,-388.254982,-388.254038,-388.299595,9
104213,CCC1(C)OCC11CC1,1.5819,85.4,-0.2376,0.0816,0.3191,0.203975,37.422,-388.269355,-388.259518,-388.258573,-388.303848,9
104214,CCC1(C)OCC11CN1,1.9237,81.75,-0.2415,0.0677,0.3092,0.192814,36.501,-404.311024,-404.301349,-404.300405,-404.345351,9
104215,CCC1(C)OCC11CO1,1.7063,78.2,-0.2494,0.0758,0.3252,0.180001,35.787,-424.194373,-424.184743,-424.183799,-424.228771,9
104216,CCC1(O)CCC11CC1,1.4152,85.84,-0.2477,0.0689,0.3167,0.20427,37.894,-388.272499,-388.26272,-388.261776,-388.306597,9
104217,CCC1(O)CCC11CN1,2.7934,82.16,-0.2326,0.0596,0.2922,0.193063,36.988,-404.315622,-404.305927,-404.304983,-404.349797,9
104218,CCC1(O)CCC11CO1,3.0676,78.38,-0.2516,0.0621,0.3138,0.180255,36.211,-424.194117,-424.184568,-424.183624,-424.228244,9
104219,CCC1(O)COC11CC1,2.4778,78.68,-0.2259,0.0578,0.2837,0.18004,36.414,-424.192553,-424.182908,-424.181964,-424.226865,9
104220,COC1(C)CCC11CC1,1.071,86.13,-0.2415,0.0882,0.3297,0.204084,37.378,-388.261573,-388.251837,-388.250893,-388.295693,9
104221,COC1(C)CCC11CN1,2.1138,82.4,-0.2382,0.079,0.3173,0.192912,36.472,-404.304081,-404.294488,-404.293544,-404.338118,9
104222,COC1(C)CCC11CO1,2.1293,78.69,-0.2491,0.0753,0.3244,0.180121,35.765,-424.187769,-424.178244,-424.177299,-424.221819,9
104223,COC1(C)COC11CC1,2.0799,78.93,-0.2271,0.074,0.3011,0.179848,35.909,-424.181258,-424.171679,-424.170735,-424.215518,9
104224,OCC1(O)CCC11CC1,2.2254,78.75,-0.2449,0.0617,0.3066,0.181502,36.051,-424.197177,-424.187908,-424.186964,-424.230781,9
104225,OCC1(O)CCC11CN1,3.5544,75.2,-0.2351,0.0545,0.2895,0.170354,35.093,-440.23997,-440.230839,-440.229895,-440.273559,9
104226,OCC1(O)CCC11CO1,3.8652,71.6,-0.2532,0.0531,0.3063,0.157172,34.548,-460.117246,-460.1081,-460.107156,-460.151076,9
104227,OCC1(O)COC11CC1,3.0587,71.58,-0.2271,0.0531,0.2802,0.157324,34.545,-460.116875,-460.107774,-460.10683,-460.15057,9
104228,CCC1(C)COC1=NC,1.8972,85.1,-0.2464,0.0358,0.2822,0.192464,37.41,-404.355523,-404.34506,-404.344115,-404.391193,9
104229,CCC1(O)CNC1=NC,2.3162,81.81,-0.2299,0.0291,0.2591,0.180634,37.725,-420.399899,-420.389361,-420.388417,-420.435738,9
104230,CCC1(O)COC1=NC,0.7966,77.89,-0.2531,0.0215,0.2746,0.168543,36.42,-440.281639,-440.271297,-440.270353,-440.317303,9
104231,CN=C1NCC1(O)CO,3.4641,75.07,-0.2315,0.023,0.2545,0.158481,35.137,-456.326347,-456.316674,-456.31573,-456.361048,9
104232,CN=C1OCC1(C)CO,2.1896,78.03,-0.2552,0.0236,0.2787,0.169689,35.461,-440.281375,-440.271488,-440.270544,-440.316289,9
104233,CN=C1OCC1(N)CO,1.5445,74.58,-0.2434,0.0177,0.2611,0.159117,34.84,-456.327185,-456.317528,-456.316584,-456.361907,9
104234,CN=C1OCC1(O)CO,1.5327,71.03,-0.2538,0.0149,0.2687,0.146412,33.813,-476.207332,-476.197907,-476.196962,-476.241909,9
104235,CNC1(C)COC1=NC,2.2921,81.92,-0.2237,0.0329,0.2566,0.181044,36.86,-420.389915,-420.379548,-420.378603,-420.425428,9
104236,COC1(C)CNC1=NC,2.0714,82.4,-0.2193,0.0329,0.2522,0.180026,37.637,-420.386521,-420.375876,-420.374932,-420.422221,9
104237,COC1(C)COC1=NC,1.2351,78.42,-0.2415,0.0241,0.2656,0.168315,35.983,-440.269334,-440.259061,-440.258117,-440.304885,9
104238,CC1(CO)CCC1C#C,1.3058,84.85,-0.2527,0.046,0.2987,0.180158,37.81,-387.045805,-387.035743,-387.034799,-387.080446,9
104239,CC1(CO)CCC1C#N,2.8126,79.17,-0.2737,0.0246,0.2983,0.170163,35.601,-403.154635,-403.144987,-403.144042,-403.189154,9
104240,CC1(CO)CNC1C#N,3.2418,75.69,-0.2514,0.0122,0.2635,0.15877,34.834,-419.19057,-419.181022,-419.180078,-419.225059,9
104241,CC1(CO)COC1C#C,2.3245,77.38,-0.2531,0.0222,0.2753,0.1562,36.021,-422.963431,-422.953516,-422.952572,-422.998525,9
104242,CC1(CO)COC1C#N,4.9213,71.99,-0.2777,0.0009,0.2786,0.145905,34.004,-439.069407,-439.059858,-439.058914,-439.104147,9
104243,CC1(CO)NCC1C#N,3.7245,75.83,-0.2391,0.0242,0.2633,0.158951,34.709,-419.195758,-419.186331,-419.185387,-419.229947,9
104244,CC1(CO)OCC1C#C,1.9432,77.36,-0.2534,0.0343,0.2877,0.156684,35.694,-422.973987,-422.964337,-422.963393,-423.008732,9
104245,CC1(CO)OCC1C#N,2.7249,72.23,-0.2693,0.0128,0.2822,0.1464,33.618,-439.080558,-439.071268,-439.070324,-439.115102,9
104246,CCC1(C)CCC1C#C,0.6834,91.76,-0.2506,0.0482,0.2988,0.203782,39.033,-351.123388,-351.113202,-351.112258,-351.157964,9
104247,CCC1(C)CCC1C#N,4.1009,86.26,-0.2951,0.0285,0.3236,0.193697,36.859,-367.232532,-367.222736,-367.221792,-367.266904,9
104248,CCC1(C)CNC1C#N,4.553,82.82,-0.2488,0.0156,0.2644,0.182329,36.083,-383.268937,-383.259248,-383.258304,-383.303233,9
104249,CCC1(C)COC1C#C,2.0126,84.42,-0.2491,0.021,0.2701,0.179734,37.251,-387.041271,-387.031192,-387.030248,-387.076444,9
104250,CCC1(C)COC1C#N,4.4507,78.84,-0.2771,0.0013,0.2784,0.16944,35.235,-403.147398,-403.137639,-403.136694,-403.182568,9
104251,CCC1(C)OCC1C#C,1.0917,84.48,-0.2473,0.0379,0.2853,0.179696,37.457,-387.050133,-387.04007,-387.039125,-387.084976,9
104252,CCC1(C)OCC1C#N,2.8315,79.24,-0.2649,0.0167,0.2816,0.169491,35.339,-403.157471,-403.147775,-403.146831,-403.192162,9
104253,CCC1(N)CNC1C#N,4.4621,79.37,-0.2458,0.0156,0.2614,0.171232,35.768,-399.315163,-399.305485,-399.304541,-399.349538,9
104254,CCC1(N)COC1C#N,5.2266,75.76,-0.2581,0.0003,0.2584,0.158391,34.966,-419.193146,-419.18353,-419.182585,-419.227788,9
104255,CCC1(O)CCC1C#C,1.7879,84.66,-0.2519,0.0491,0.301,0.179837,38.041,-387.053308,-387.043262,-387.042317,-387.08785,9
104256,CCC1(O)CCC1C#N,4.5892,79.31,-0.2747,0.0288,0.3035,0.169665,35.897,-403.162095,-403.152407,-403.151463,-403.196498,9
104257,CCC1(O)CNC1C#N,3.427,76.08,-0.2543,0.0123,0.2666,0.158568,34.932,-419.198912,-419.18948,-419.188536,-419.232984,9
104258,CCC1(O)COC1C#C,2.7428,77.47,-0.2512,0.0191,0.2703,0.155798,36.277,-422.969168,-422.95927,-422.958326,-423.00397,9
104259,CCC1(O)COC1C#N,4.8434,72.15,-0.2769,-0.0029,0.274,0.145403,34.297,-439.074764,-439.065138,-439.064194,-439.109607,9
104260,CNC1(C)CNC1C#N,4.8957,79.99,-0.2284,0.0161,0.2445,0.170909,35.508,-399.305822,-399.296193,-399.295249,-399.34016,9
104261,CNC1(C)COC1C#N,4.2018,75.87,-0.2374,0.0006,0.238,0.15828,34.556,-419.185197,-419.175683,-419.174739,-419.219622,9
104262,COC1(C)CCC1C#C,1.7601,84.83,-0.2417,0.053,0.2948,0.179566,37.503,-387.038687,-387.02869,-387.027745,-387.073248,9
104263,COC1(C)CCC1C#N,5.0942,79.5,-0.261,0.0344,0.2954,0.169409,35.37,-403.148065,-403.138434,-403.13749,-403.18246,9
104264,COC1(C)CNC1C#N,5.7553,76.43,-0.2457,0.018,0.2637,0.157823,34.759,-419.182293,-419.172671,-419.171727,-419.216828,9
104265,COC1(C)COC1C#C,2.4166,77.73,-0.2515,0.024,0.2755,0.155628,35.73,-422.955647,-422.945819,-422.944875,-422.990474,9
104266,COC1(C)COC1C#N,5.3703,72.42,-0.2721,0.0026,0.2746,0.145312,33.744,-439.061906,-439.052422,-439.051477,-439.096505,9
104267,NC1(CO)CNC1C#N,5.7495,72.6,-0.2395,0.0134,0.2528,0.147688,34.453,-435.234452,-435.224988,-435.224044,-435.26876,9
104268,NC1(CO)COC1C#N,5.9571,68.83,-0.256,-0.0014,0.2546,0.134969,33.537,-455.113592,-455.104128,-455.103183,-455.148435,9
104269,OCC1(O)CCC1C#C,2.127,77.57,-0.2504,0.0462,0.2966,0.157071,36.207,-422.977928,-422.968402,-422.967458,-423.011931,9
104270,OCC1(O)CCC1C#N,3.4594,72.29,-0.2718,0.026,0.2978,0.146872,34.054,-439.086513,-439.077352,-439.076408,-439.120372,9
104271,OCC1(O)CNC1C#C,1.3911,74.14,-0.2335,0.0326,0.2661,0.145836,35.304,-439.014539,-439.005153,-439.004209,-439.048469,9
104272,OCC1(O)CNC1C#N,3.398,68.83,-0.2535,0.0118,0.2652,0.135534,33.242,-455.121943,-455.112903,-455.111959,-455.155736,9
104273,OCC1(O)COC1C#C,3.2533,70.35,-0.2525,0.0166,0.2691,0.133054,34.397,-458.893456,-458.884119,-458.883174,-458.927647,9
104274,OCC1(O)COC1C#N,4.0603,65.11,-0.2782,-0.0056,0.2726,0.122668,32.384,-474.99876,-474.989758,-474.988814,-475.032834,9
104275,CC1(CO)CCC1C=O,2.2169,79.31,-0.2436,-0.0251,0.2185,0.180308,36.513,-424.221401,-424.211381,-424.210437,-424.256838,9
104276,CC1(CO)CCN1C=O,5.0064,77.05,-0.2324,0.0365,0.2688,0.169479,35.459,-440.295827,-440.285915,-440.284971,-440.331134,9
104277,CC1(CO)COC1C=O,4.4146,71.96,-0.2427,-0.0288,0.214,0.156292,34.696,-460.139684,-460.129926,-460.128982,-460.174679,9
104278,CC1(CO)OCC1C=O,1.6152,72.22,-0.2549,-0.038,0.2169,0.156803,34.452,-460.149539,-460.139972,-460.139027,-460.184659,9
104279,CCC1(C)CCC1C=O,2.8971,86.33,-0.2412,-0.0236,0.2176,0.203856,37.786,-388.298657,-388.288462,-388.287518,-388.334078,9
104280,CCC1(C)CCN1C=O,4.3362,83.85,-0.2366,0.0297,0.2663,0.193107,36.625,-404.372625,-404.362621,-404.361677,-404.407744,9
104281,CCC1(C)COC1C=O,3.8179,78.82,-0.2418,-0.028,0.2138,0.179801,35.946,-424.217182,-424.207191,-424.206246,-424.252625,9
104282,CCC1(C)OCC1C=O,1.2709,79.28,-0.252,-0.0344,0.2176,0.179742,36.227,-424.224948,-424.214875,-424.213931,-424.260807,9
104283,CCC1(O)CCC1C=O,1.6556,78.85,-0.2467,-0.028,0.2187,0.179878,36.647,-424.23041,-424.220435,-424.219491,-424.26551,9
104284,CCC1(O)CNC1C=O,1.7268,75.84,-0.2365,-0.029,0.2076,0.168699,35.872,-440.270241,-440.260402,-440.259458,-440.305197,9
104285,CCC1(O)COC1C=O,1.9094,71.84,-0.2493,-0.0371,0.2122,0.155815,35.045,-460.149076,-460.139284,-460.13834,-460.184147,9
104286,COC1(C)CCC1C=O,4.0156,79.49,-0.2388,-0.0126,0.2262,0.179603,36.338,-424.218178,-424.208175,-424.207231,-424.253345,9
104287,COC1(C)CNC1C=O,3.9782,75.97,-0.2286,-0.0197,0.2089,0.168257,35.631,-440.25591,-440.245998,-440.245054,-440.291047,9
104288,COC1(C)COC1C=O,4.3213,72.15,-0.2399,-0.0204,0.2195,0.155621,34.494,-460.134772,-460.125011,-460.124067,-460.169847,9
104289,OCC1(O)CCC1C=O,1.5107,72.06,-0.2437,-0.0232,0.2205,0.157125,34.896,-460.154037,-460.144535,-460.14359,-460.188606,9
104290,OCC1(O)CNC1C=O,1.8602,68.45,-0.2362,-0.0276,0.2085,0.145506,34.264,-476.192472,-476.182965,-476.182021,-476.227348,9
104291,OCC1(O)COC1C=O,2.55,64.68,-0.2474,-0.0368,0.2105,0.132851,33.313,-496.071567,-496.062217,-496.061273,-496.106228,9
104292,CC1(CO)CCC2CC12,1.3124,84.04,-0.2549,0.0671,0.3221,0.206897,35.998,-388.293438,-388.28443,-388.283486,-388.326473,9
104293,CC1(CO)CCC2CN12,0.9649,80.86,-0.228,0.0719,0.3,0.194921,35.26,-404.333302,-404.324364,-404.323419,-404.366281,9
104294,CC1(CO)CCC2NC12,1.7701,80.75,-0.2358,0.0673,0.3031,0.195559,35.164,-404.336213,-404.327333,-404.326389,-404.369215,9
104295,CC1(CO)CCC2OC12,0.9632,76.78,-0.2567,0.0624,0.3191,0.182659,34.479,-424.220527,-424.211667,-424.210723,-424.253639,9
104296,CC1(CO)CCN2CC12,1.1929,80.64,-0.2265,0.0679,0.2944,0.195135,35.115,-404.328972,-404.320046,-404.319102,-404.361982,9
104297,CC1(CO)COC2CC12,1.9453,77.0,-0.2265,0.0703,0.2967,0.182571,34.631,-424.208714,-424.199825,-424.198881,-424.241755,9
104298,CC1(CO)OCC2CC12,2.48,77.2,-0.2482,0.0751,0.3233,0.182965,34.162,-424.22254,-424.213911,-424.212967,-424.25528,9
104299,CC1(CO)OCC2NC12,3.3678,74.16,-0.246,0.065,0.311,0.171436,33.36,-440.261609,-440.253052,-440.252108,-440.294446,9
104300,CC1(CO)OCC2OC12,2.1965,70.23,-0.2552,0.073,0.3282,0.158547,32.643,-460.144597,-460.136092,-460.135148,-460.177482,9
104301,CCC1(C)CCC2CC12,0.1341,91.26,-0.2596,0.0814,0.341,0.230236,37.309,-352.369329,-352.360068,-352.359123,-352.402612,9
104302,CCC1(C)CCC2OC12,1.7309,84.02,-0.2536,0.0813,0.3349,0.205944,35.836,-388.297845,-388.288706,-388.287762,-388.331192,9
104303,CCC1(C)CCN2CC12,1.5326,87.58,-0.2257,0.0781,0.3038,0.218501,36.423,-368.40563,-368.396475,-368.395531,-368.438896,9
104304,CCC1(C)COC2CC12,1.4597,83.87,-0.2262,0.0812,0.3074,0.206034,35.862,-388.284775,-388.275725,-388.27478,-388.317971,9
104305,CCC1(C)OCC2CC12,1.412,84.7,-0.2437,0.0828,0.3264,0.205876,35.932,-388.297054,-388.287959,-388.287015,-388.330307,9
104306,CCC1(C)OCC2NC12,2.6961,81.63,-0.2357,0.0738,0.3095,0.194285,35.2,-404.336729,-404.327672,-404.326728,-404.370081,9
104307,CCC1(C)OCC2OC12,2.0696,77.68,-0.2504,0.0846,0.3349,0.181527,34.418,-424.220459,-424.211499,-424.210555,-424.25376,9
104308,CCC1(O)CCC2CC12,1.2439,84.37,-0.2566,0.0692,0.3258,0.206257,36.315,-388.299226,-388.290117,-388.289173,-388.332497,9
104309,CCC1(O)CCC2NC12,0.1616,81.01,-0.234,0.0698,0.3038,0.194849,35.572,-404.342365,-404.333321,-404.332377,-404.375664,9
104310,CCC1(O)CCC2OC12,1.7705,77.08,-0.2568,0.0619,0.3187,0.182038,34.815,-424.226239,-424.217261,-424.216317,-424.259571,9
104311,CCC1(O)CCN2CC12,2.7617,80.76,-0.2285,0.063,0.2915,0.194599,35.381,-404.334608,-404.325638,-404.324694,-404.367811,9
104312,CCC1(O)COC2CC12,1.8844,76.97,-0.2282,0.0625,0.2907,0.181921,34.927,-424.212324,-424.203365,-424.202421,-424.245566,9
104313,COC1(C)CCC2CC12,1.1217,84.74,-0.2418,0.0833,0.3251,0.206008,35.871,-388.286687,-388.27756,-388.276616,-388.320026,9
104314,COC1(C)CCC2NC12,1.7167,81.42,-0.2316,0.0799,0.3115,0.194602,35.077,-404.327855,-404.318855,-404.31791,-404.361124,9
104315,COC1(C)CCC2OC12,2.6716,77.44,-0.2483,0.0824,0.3308,0.181712,34.37,-424.212267,-424.203303,-424.202359,-424.245611,9
104316,COC1(C)CCN2CC12,1.937,81.08,-0.229,0.0814,0.3103,0.19441,34.903,-404.321644,-404.312685,-404.311741,-404.354853,9
104317,COC1(C)COC2CC12,1.156,77.38,-0.23,0.0849,0.3149,0.181761,34.43,-424.200476,-424.191561,-424.190617,-424.233721,9
104318,COC1(C)OCC2CC12,1.2277,78.1,-0.2521,0.0862,0.3383,0.181789,34.385,-424.218867,-424.209889,-424.208944,-424.252298,9
104319,COC1(C)OCC2NC12,2.4914,74.94,-0.2404,0.0749,0.3152,0.170156,33.639,-440.255174,-440.246233,-440.245289,-440.288824,9
104320,COC1(C)OCC2OC12,2.5359,71.0,-0.2562,0.0829,0.3392,0.157417,32.851,-460.138494,-460.129671,-460.128727,-460.171984,9
104321,OCC1(O)CCC2CC12,2.0744,77.4,-0.252,0.0645,0.3165,0.183331,34.602,-424.224043,-424.215365,-424.214421,-424.256881,9
104322,OCC1(O)CCC2NC12,1.6153,74.04,-0.235,0.0647,0.2997,0.171907,33.858,-440.26665,-440.258035,-440.257091,-440.299559,9
104323,OCC1(O)CCC2OC12,1.5994,70.14,-0.2544,0.0576,0.312,0.159077,33.081,-460.150488,-460.141948,-460.141004,-460.183443,9
104324,OCC1(O)CCN2CC12,3.4487,73.93,-0.2295,0.0584,0.2879,0.171597,33.678,-440.25928,-440.250731,-440.249787,-440.292081,9
104325,OCC1(O)COC2CC12,3.3336,70.11,-0.2264,0.0573,0.2837,0.159102,33.126,-460.137108,-460.128645,-460.127701,-460.169858,9
104326,CC1=CCCC1(C)CO,1.4069,87.45,-0.2213,0.0377,0.259,0.204966,38.123,-388.310799,-388.300783,-388.299839,-388.345036,9
104327,CC1=CCCC1(O)CO,2.4387,80.33,-0.2278,0.0341,0.2619,0.181743,36.565,-424.242243,-424.232646,-424.231702,-424.276199,9
104328,CC1=CCOC1(C)CO,2.6246,80.42,-0.2298,0.0182,0.248,0.180999,36.328,-424.239437,-424.229715,-424.228771,-424.27373,9
104329,CCC1(C)CCC=C1C,0.222,94.38,-0.224,0.0355,0.2595,0.228403,39.416,-352.387105,-352.376846,-352.375902,-352.421591,9
104330,CCC1(C)OCC=C1C,1.5631,87.83,-0.2234,0.0268,0.2503,0.20384,38.136,-388.314041,-388.303836,-388.302892,-388.348872,9
104331,CCC1(O)CCC=C1C,1.4019,87.39,-0.2313,0.0304,0.2617,0.204605,38.333,-388.317115,-388.307032,-388.306088,-388.35159,9
104332,COC1(C)CCC=C1C,0.9728,87.84,-0.2297,0.0317,0.2614,0.204137,37.989,-388.306033,-388.295903,-388.294959,-388.34061,9
104333,COC1(C)OCC=C1C,0.8042,80.96,-0.2397,0.0221,0.2618,0.18002,36.476,-424.238749,-424.228821,-424.227877,-424.273251,9
104334,CC1(CO)CC=CCO1,2.2372,79.16,-0.2473,0.0204,0.2677,0.18255,34.987,-424.233732,-424.224768,-424.223824,-424.266857,9
104335,CC1(CO)CCC=CC1,1.462,86.27,-0.2333,0.0348,0.268,0.206309,36.781,-388.308758,-388.299362,-388.298418,-388.342199,9
104336,CC1(CO)CCN=CO1,1.1452,75.04,-0.2494,0.0254,0.2748,0.171608,33.825,-440.303341,-440.294524,-440.29358,-440.336544,9
104337,CC1(CO)COC=NC1,2.844,74.65,-0.2447,0.0281,0.2727,0.17141,34.063,-440.293613,-440.284521,-440.283577,-440.327109,9
104338,CCC1(C)CC=CCO1,1.054,86.51,-0.2404,0.0266,0.2671,0.20547,36.689,-388.308328,-388.298951,-388.298007,-388.341823,9
104339,CCC1(C)CCC=CC1,0.1858,93.31,-0.235,0.0335,0.2685,0.229846,38.0,-352.385097,-352.375517,-352.374573,-352.41876,9
104340,CCC1(C)CCN=CO1,2.3682,82.38,-0.243,0.0335,0.2765,0.194694,35.431,-404.378835,-404.369605,-404.368661,-404.412471,9
104341,CCC1(C)COC=NC1,2.2493,81.52,-0.243,0.0278,0.2708,0.194908,35.327,-404.370357,-404.361072,-404.360127,-404.40406,9
104342,CCC1(O)CCC=CC1,1.225,86.44,-0.235,0.0336,0.2686,0.205852,37.072,-388.316115,-388.306614,-388.30567,-388.349843,9
104343,CCC1(O)COC=NC1,1.6053,74.69,-0.2449,0.0178,0.2628,0.17092,34.373,-440.300616,-440.291358,-440.290414,-440.334729,9
104344,COC1(C)CC=CCO1,1.4523,79.85,-0.2434,0.0236,0.267,0.181594,35.062,-424.230758,-424.221626,-424.220681,-424.264126,9
104345,COC1(C)CCC=CC1,0.9342,86.55,-0.2341,0.0333,0.2674,0.205533,36.623,-388.304215,-388.294736,-388.293792,-388.338145,9
104346,COC1(C)CCN=CO1,2.4445,75.5,-0.2461,0.0306,0.2767,0.170711,33.854,-440.303914,-440.294932,-440.293988,-440.337332,9
104347,COC1(C)COC=NC1,2.9053,75.0,-0.2425,0.0276,0.2702,0.170745,33.805,-440.287002,-440.277958,-440.277013,-440.320529,9
104348,OCC1(O)CCC=CC1,2.3209,79.45,-0.2306,0.0375,0.2681,0.18298,35.325,-424.240577,-424.231556,-424.230611,-424.273772,9
104349,OCC1(O)COC=NC1,4.1378,68.05,-0.2438,0.0306,0.2744,0.148094,32.505,-476.222753,-476.214124,-476.21318,-476.255816,9
104350,CC1(CO)CCCC1=O,3.5963,77.71,-0.2449,-0.0275,0.2174,0.182476,35.076,-424.267172,-424.258021,-424.257077,-424.300786,9
104351,CC1(CO)CCNC1=O,4.8467,74.75,-0.2482,0.0242,0.2724,0.172295,34.053,-440.339588,-440.330651,-440.329707,-440.372869,9
104352,CC1(CO)CCOC1=N,3.7606,75.54,-0.2526,0.019,0.2717,0.172072,33.623,-440.314006,-440.30524,-440.304296,-440.347112,9
104353,CC1(CO)CCOC1=O,4.3619,70.51,-0.2653,0.0029,0.2682,0.159809,32.858,-460.214144,-460.20543,-460.204486,-460.247279,9
104354,CC1(CO)COCC1=O,2.2,70.86,-0.2494,-0.0369,0.2125,0.158284,33.715,-460.180361,-460.171299,-460.170355,-460.214001,9
104355,CC1(CO)OCCC1=O,2.9374,71.16,-0.247,-0.0299,0.2171,0.15792,34.058,-460.186584,-460.177377,-460.176432,-460.220701,9
104356,CC1(CO)OCOC1=N,2.6537,68.58,-0.2682,0.0157,0.2839,0.147191,32.899,-476.235077,-476.226134,-476.22519,-476.268795,9
104357,CC1(CO)OCOC1=O,1.6995,63.5,-0.2629,0.0,0.2629,0.134807,32.191,-496.136392,-496.12747,-496.126525,-496.17002,9
104358,CCC1(C)CCCC1=O,2.5783,84.93,-0.2301,-0.0133,0.2168,0.205398,37.012,-388.338617,-388.328949,-388.328005,-388.372859,9
104359,CCC1(C)CCNC1=O,3.5022,81.78,-0.2347,0.0373,0.2721,0.195009,36.21,-404.410431,-404.400869,-404.399924,-404.444385,9
104360,CCC1(C)CCOC1=N,2.8012,82.49,-0.2547,0.0325,0.2872,0.194652,35.882,-404.383828,-404.37438,-404.373436,-404.417713,9
104361,CCC1(C)CCOC1=O,4.0451,77.47,-0.2588,0.0162,0.275,0.18254,34.922,-424.286423,-424.277093,-424.276149,-424.320281,9
104362,CCC1(C)COCC1=O,1.6914,77.87,-0.238,-0.0238,0.2143,0.181282,35.465,-424.255509,-424.245978,-424.245034,-424.289629,9
104363,CCC1(C)OCCC1=O,1.667,78.32,-0.238,-0.0215,0.2164,0.180889,35.755,-424.262951,-424.253311,-424.252367,-424.297492,9
104364,CCC1(C)OCOC1=N,1.5902,75.71,-0.2657,0.0239,0.2896,0.170231,34.518,-440.311577,-440.302238,-440.301294,-440.345664,9
104365,CCC1(C)OCOC1=O,2.7223,70.59,-0.2686,0.005,0.2736,0.157923,33.625,-460.214292,-460.20503,-460.204086,-460.248351,9
104366,CCC1(O)CCCC1=O,2.567,77.56,-0.2462,-0.0271,0.2192,0.181826,35.66,-424.268979,-424.25961,-424.258666,-424.302957,9
104367,CCC1(O)CCNC1=O,3.5825,74.64,-0.247,0.0258,0.2727,0.171507,34.785,-440.340665,-440.331498,-440.330554,-440.374265,9
104368,CCC1(O)CCOC1=N,2.4615,75.39,-0.2663,0.0198,0.2862,0.171173,34.484,-440.314178,-440.305127,-440.304183,-440.347664,9
104369,CCC1(O)CCOC1=O,3.227,70.45,-0.2678,0.0033,0.2711,0.158983,33.557,-460.215008,-460.206059,-460.205115,-460.248482,9
104370,CCC1(O)CNCC1=O,0.8915,74.22,-0.2187,-0.0279,0.1908,0.170762,34.992,-440.302753,-440.293442,-440.292497,-440.33682,9
104371,CCC1(O)COCC1=O,0.9209,70.89,-0.2525,-0.0389,0.2137,0.157759,34.079,-460.182648,-460.173514,-460.17257,-460.21636,9
104372,CNC1(C)CCOC1=O,4.2895,74.43,-0.2313,0.0141,0.2454,0.171227,34.362,-440.32275,-440.313565,-440.312621,-440.356334,9
104373,COC1(C)CCCC1=O,1.6753,78.57,-0.2254,-0.0207,0.2047,0.18128,35.647,-424.255712,-424.246208,-424.245264,-424.289661,9
104374,COC1(C)CCNC1=O,2.6214,75.46,-0.228,0.0261,0.254,0.170859,34.805,-440.326805,-440.317431,-440.316487,-440.360621,9
104375,COC1(C)CCOC1=N,1.8419,76.13,-0.2512,0.0208,0.272,0.170694,34.38,-440.300892,-440.291697,-440.290753,-440.334507,9
104376,COC1(C)CCOC1=O,3.227,71.16,-0.248,0.0049,0.2529,0.158433,33.513,-460.201915,-460.19279,-460.191846,-460.235578,9
104377,COC1(C)CNCC1=O,1.838,74.78,-0.2139,-0.0262,0.1877,0.170095,34.893,-440.288797,-440.279375,-440.278431,-440.323012,9
104378,COC1(C)COCC1=O,1.1359,71.47,-0.2279,-0.0316,0.1963,0.157287,33.965,-460.167727,-460.158451,-460.157506,-460.201748,9
104379,COC1(C)OCCC1=O,2.4196,71.37,-0.2419,-0.0251,0.2168,0.157025,34.169,-460.184235,-460.174781,-460.173837,-460.218642,9
104380,NC1(CO)CCOC1=O,3.5745,67.4,-0.2439,-0.0021,0.2418,0.149192,32.227,-476.259372,-476.250893,-476.249949,-476.292254,9
104381,OCC1(O)CCCC1=O,2.9228,70.61,-0.2528,-0.0312,0.2216,0.159009,33.697,-460.192506,-460.183646,-460.182701,-460.226014,9
104382,OCC1(O)CCNC1=O,3.92,68.01,-0.2399,0.0169,0.2569,0.149305,32.207,-476.268847,-476.260467,-476.259522,-476.301607,9
104383,OCC1(O)CCOC1=N,2.8105,68.73,-0.2593,0.0111,0.2704,0.148952,31.881,-476.243735,-476.235475,-476.23453,-476.27638,9
104384,OCC1(O)CCOC1=O,3.4242,63.76,-0.2587,-0.0046,0.2541,0.136685,31.083,-496.142499,-496.134306,-496.133362,-496.175171,9
104385,OCC1(O)CNCC1=O,1.2621,67.08,-0.2265,-0.0379,0.1886,0.148406,32.524,-476.23111,-476.222601,-476.221656,-476.264066,9
104386,OCC1(O)COCC1=O,2.4291,64.11,-0.2412,-0.0305,0.2107,0.133797,33.139,-496.101971,-496.092772,-496.091828,-496.136164,9
104387,CC1(CO)CCCC1O,2.0031,79.88,-0.2506,0.0588,0.3094,0.205588,38.275,-425.436097,-425.426003,-425.425059,-425.470731,9
104388,CC1(CO)COCC1O,1.1283,73.21,-0.2486,0.0575,0.3061,0.18229,35.991,-461.355365,-461.345888,-461.344944,-461.389393,9
104389,CC1(CO)OCCC1O,3.6178,74.05,-0.2453,0.06,0.3053,0.181842,36.142,-461.365668,-461.356191,-461.355247,-461.399638,9
104390,CC1CCCC1(C)CO,1.3561,87.9,-0.2625,0.0713,0.3338,0.229078,39.266,-389.509859,-389.499717,-389.498772,-389.544663,9
104391,CC1CCCC1(O)CO,2.2892,80.2,-0.2492,0.0613,0.3106,0.205692,37.949,-425.440744,-425.430751,-425.429807,-425.475862,9
104392,CC1CCOC1(C)CO,2.6801,80.86,-0.2435,0.0744,0.3179,0.205454,37.396,-425.441083,-425.431324,-425.430379,-425.475547,9
104393,CC1COCC1(C)CO,1.0675,80.33,-0.2516,0.0599,0.3115,0.205534,37.587,-425.429965,-425.42006,-425.419116,-425.464546,9
104394,CC1COCC1(O)CO,2.5969,73.86,-0.2439,0.0574,0.3013,0.182076,36.091,-461.36239,-461.352842,-461.351898,-461.39674,9
104395,CC1OCCC1(C)CO,1.1141,80.5,-0.2388,0.0678,0.3066,0.204901,37.903,-425.434007,-425.42385,-425.422906,-425.469147,9
104396,CC1OCCC1(O)CO,2.2173,73.51,-0.2422,0.0581,0.3003,0.181666,36.428,-461.364623,-461.354898,-461.353954,-461.399029,9
104397,CC1OCOC1(C)CO,1.8852,73.45,-0.2521,0.0737,0.3258,0.181522,35.842,-461.36717,-461.357629,-461.356684,-461.401276,9
104398,CCC1(C)CCCC1C,0.0504,94.52,-0.2872,0.0736,0.3608,0.252533,40.71,-353.585837,-353.575325,-353.57438,-353.620812,9
104399,CCC1(C)CCCC1O,1.3487,87.58,-0.2598,0.0694,0.3291,0.228971,39.447,-389.512491,-389.502196,-389.501252,-389.547376,9
104400,CCC1(C)CCOC1C,1.5142,87.47,-0.2382,0.0738,0.3121,0.228667,39.006,-389.509607,-389.499399,-389.498455,-389.544366,9
104401,CCC1(C)COCC1C,1.6456,87.65,-0.2387,0.0737,0.3124,0.228651,39.05,-389.506269,-389.495962,-389.495018,-389.541049,9
104402,CCC1(C)COCC1O,1.5906,80.77,-0.2429,0.0706,0.3135,0.205,37.811,-425.431727,-425.421661,-425.420717,-425.466371,9
104403,CCC1(C)OCCC1C,1.5086,88.11,-0.2364,0.0775,0.3138,0.228182,39.305,-389.515321,-389.504939,-389.503995,-389.550553,9
104404,CCC1(C)OCCC1O,2.114,80.79,-0.2427,0.0686,0.3112,0.204769,38.123,-425.439031,-425.42883,-425.427886,-425.473904,9
104405,CCC1(C)OCOC1C,1.1745,80.84,-0.244,0.0796,0.3236,0.204556,37.535,-425.441614,-425.431621,-425.430677,-425.476186,9
104406,CCC1(O)CCCC1C,1.3074,87.52,-0.2559,0.07,0.3259,0.228767,39.656,-389.516232,-389.505881,-389.504936,-389.551125,9
104407,CCC1(O)CCCC1O,0.7117,80.65,-0.2592,0.0688,0.328,0.204943,38.51,-425.444558,-425.434327,-425.433383,-425.479856,9
104408,CCC1(O)CCOC1C,2.5305,81.14,-0.24,0.0645,0.3045,0.204847,37.883,-425.440294,-425.430378,-425.429434,-425.474905,9
104409,CCC1(O)COCC1C,1.6952,80.57,-0.2409,0.0644,0.3053,0.204952,37.817,-425.435602,-425.4256,-425.424656,-425.470103,9
104410,CCC1(O)COCC1O,1.7286,73.78,-0.2511,0.0675,0.3186,0.181478,36.488,-461.362875,-461.353203,-461.352259,-461.397107,9
104411,COC1(C)CCCC1C,1.0674,87.7,-0.2435,0.0724,0.3158,0.228514,39.105,-389.503811,-389.493457,-389.492513,-389.539224,9
104412,COC1(C)CCCC1O,2.3694,80.89,-0.2477,0.0765,0.3242,0.205282,37.625,-425.436304,-425.426375,-425.425431,-425.471507,9
104413,COC1(C)CCOC1C,1.933,80.83,-0.2431,0.0773,0.3204,0.204308,37.654,-425.428216,-425.418051,-425.417107,-425.463326,9
104414,COC1(C)COCC1C,1.9644,81.32,-0.237,0.0723,0.3094,0.204363,37.633,-425.426153,-425.415996,-425.415051,-425.460886,9
104415,COC1(C)COCC1O,2.5926,74.06,-0.243,0.0712,0.3143,0.181394,35.942,-461.352874,-461.34321,-461.342266,-461.387324,9
104416,COC1(C)OCCC1C,0.4832,81.31,-0.2497,0.0828,0.3326,0.204516,37.643,-425.44444,-425.434321,-425.433377,-425.479092,9
104417,COC1(C)OCCC1O,1.3399,74.03,-0.251,0.0842,0.3352,0.181279,36.122,-461.371406,-461.361651,-461.360707,-461.405946,9
104418,OCC1(O)CCCC1O,1.3657,73.66,-0.2537,0.0648,0.3186,0.182048,36.803,-461.368899,-461.359135,-461.358191,-461.403538,9
104419,OCC1(O)COCC1O,2.6077,66.96,-0.2383,0.057,0.2954,0.157905,35.18,-497.285563,-497.276003,-497.275059,-497.319843,9
104420,CC1(CO)CCCC=C1,1.4312,87.44,-0.2333,0.0338,0.2671,0.206561,36.735,-388.30888,-388.29946,-388.298516,-388.342471,9
104421,CC1(CO)CCOC=N1,2.8687,75.82,-0.2497,0.0179,0.2676,0.17215,33.396,-440.302429,-440.29377,-440.292825,-440.335459,9
104422,CC1(CO)COCC=C1,2.033,80.5,-0.241,0.0253,0.2663,0.182384,35.203,-424.225213,-424.215997,-424.215053,-424.258713,9
104423,CC1(CO)OCCC=C1,2.475,80.49,-0.2437,0.0159,0.2597,0.182804,34.957,-424.23496,-424.226009,-424.225065,-424.268165,9
104424,CCC1(C)CCCC=C1,0.2228,94.68,-0.2351,0.0315,0.2666,0.229942,38.036,-352.384879,-352.375232,-352.374288,-352.418779,9
104425,CCC1(C)CCOC=N1,1.9067,83.11,-0.2434,0.0298,0.2732,0.194748,35.414,-404.375123,-404.36589,-404.364946,-404.408755,9
104426,CCC1(C)COCC=C1,1.1989,87.61,-0.2421,0.0232,0.2653,0.205834,36.496,-388.302433,-388.293007,-388.292063,-388.336154,9
104427,CCC1(C)OCCC=C1,1.0288,87.92,-0.2414,0.0244,0.2658,0.205671,36.704,-388.308962,-388.29953,-388.298586,-388.342695,9
104428,CCC1(O)CCCC=C1,1.616,87.61,-0.2463,0.0159,0.2622,0.206338,36.93,-388.316322,-388.306873,-388.305929,-388.350097,9
104429,CCC1(O)COCC=C1,1.7561,80.39,-0.2418,0.0114,0.2532,0.182492,35.103,-424.233255,-424.224173,-424.223229,-424.266734,9
104430,COC1(C)CCCC=C1,0.9705,88.09,-0.2391,0.0234,0.2625,0.205729,36.588,-388.301725,-388.292235,-388.291291,-388.335796,9
104431,COC1(C)COCC=C1,1.5327,80.96,-0.2445,0.0166,0.2611,0.181733,35.017,-424.218171,-424.208962,-424.208018,-424.251801,9
104432,COC1(C)OCCC=C1,1.3554,80.9,-0.2475,0.0181,0.2656,0.181598,35.14,-424.228656,-424.219386,-424.218441,-424.262535,9
104433,OCC1(O)CCCC=C1,2.1277,80.39,-0.2358,0.0266,0.2623,0.183115,35.369,-424.240155,-424.231076,-424.230132,-424.273493,9
104434,OCC1(O)COCC=C1,1.9485,73.02,-0.2492,0.0066,0.2557,0.159413,33.473,-460.158483,-460.149815,-460.148871,-460.191489,9
104435,CC1(CCCCC1)CO,1.2733,88.01,-0.2623,0.0731,0.3354,0.230401,38.167,-389.51585,-389.506227,-389.505283,-389.549461,9
104436,CC1(CO)CCCCO1,2.5221,81.08,-0.2513,0.0751,0.3263,0.206826,36.339,-425.44262,-425.433454,-425.43251,-425.475843,9
104437,CC1(CO)CCCOC1,2.5407,81.21,-0.2402,0.0701,0.3103,0.206502,36.547,-425.434666,-425.425265,-425.424321,-425.468178,9
104438,CC1(CCOCC1)CO,2.0078,81.11,-0.2416,0.0704,0.312,0.206596,36.521,-425.433141,-425.423787,-425.422843,-425.466585,9
104439,CC1(CO)CCOCO1,1.7809,73.85,-0.2591,0.0752,0.3344,0.183193,34.574,-461.365169,-461.356306,-461.355362,-461.398214,9
104440,CC1(CO)COCCO1,1.6377,74.26,-0.2417,0.0736,0.3153,0.182805,34.778,-461.357879,-461.348905,-461.347961,-461.391067,9
104441,CC1(COCOC1)CO,1.3375,73.52,-0.2589,0.0614,0.3203,0.18307,34.653,-461.358303,-461.349266,-461.348322,-461.391635,9
104442,CC1(OCCCO1)CO,3.3194,74.18,-0.2544,0.0772,0.3316,0.182452,35.017,-461.366852,-461.357819,-461.356875,-461.400095,9
104443,CCC1(CCCCC1)C,0.0584,95.09,-0.2822,0.0756,0.3578,0.253992,39.363,-353.592034,-353.582238,-353.581294,-353.625859,9
104444,CCC1(C)CCCCO1,1.1868,88.48,-0.2399,0.0779,0.3178,0.229754,38.056,-389.51671,-389.507096,-389.506151,-389.550395,9
104445,CCC1(C)CCCOC1,1.2862,88.22,-0.241,0.0769,0.3178,0.230065,37.777,-389.510856,-389.501255,-389.50031,-389.544668,9
104446,CCC1(CCOCC1)C,1.3284,88.14,-0.2417,0.0749,0.3167,0.230219,37.702,-389.509403,-389.499888,-389.498944,-389.543028,9
104447,CCC1(C)CCOCO1,1.7964,81.14,-0.2573,0.0766,0.3339,0.206175,36.248,-425.439857,-425.430568,-425.429624,-425.473323,9
104448,CCC1(C)COCCO1,0.1336,81.6,-0.2316,0.0817,0.3133,0.205759,36.464,-425.433889,-425.424487,-425.423543,-425.467496,9
104449,CCC1(COCOC1)C,1.8196,80.78,-0.2543,0.0754,0.3297,0.20652,35.941,-425.435578,-425.426294,-425.42535,-425.469154,9
104450,CCC1(OCCCO1)C,1.6371,81.36,-0.2528,0.0839,0.3367,0.205617,36.595,-425.445066,-425.435646,-425.434702,-425.47871,9
104451,CCC1(CCCCC1)O,1.2789,88.22,-0.2569,0.0654,0.3223,0.229997,38.405,-389.525302,-389.515627,-389.514683,-389.559119,9
104452,CCC1(O)CCCOC1,1.6979,81.17,-0.2447,0.0757,0.3204,0.206661,36.368,-425.444386,-425.435161,-425.434216,-425.477832,9
104453,CCC1(CCOCC1)O,1.9682,81.25,-0.2392,0.062,0.3012,0.206257,36.723,-425.442389,-425.433014,-425.43207,-425.475983,9
104454,CCC1(COCOC1)O,1.8895,73.8,-0.2469,0.0771,0.3239,0.182889,34.751,-461.36791,-461.358884,-461.35794,-461.40127,9
104455,CC1(CCCCC1)OC,0.9756,88.31,-0.2449,0.0779,0.3228,0.229494,38.066,-389.513664,-389.503881,-389.502937,-389.547975,9
104456,COC1(C)CCCCO1,0.1871,81.41,-0.2525,0.0882,0.3406,0.205923,36.435,-425.445256,-425.435856,-425.434912,-425.478789,9
104457,COC1(C)CCCOC1,1.1216,81.56,-0.238,0.0789,0.3169,0.205957,36.275,-425.429786,-425.420425,-425.419481,-425.4633,9
104458,CC1(CCOCC1)OC,1.8752,81.39,-0.2384,0.0776,0.316,0.205715,36.428,-425.430509,-425.421006,-425.420062,-425.464639,9
104459,COC1(C)COCCO1,1.2123,74.67,-0.2386,0.0895,0.3281,0.181925,34.823,-461.358216,-461.349039,-461.348095,-461.391668,9
104460,CC1(COCOC1)OC,1.458,74.18,-0.2454,0.0804,0.3258,0.182213,34.599,-461.35181,-461.342608,-461.341664,-461.385621,9
104461,C1CCC(CC1)(CO)O,2.1695,81.15,-0.2515,0.0622,0.3137,0.207014,36.741,-425.450532,-425.441273,-425.440328,-425.483852,9
104462,OCC1(O)CCCOC1,3.0953,74.4,-0.2341,0.0587,0.2928,0.183014,35.171,-461.365282,-461.356224,-461.35528,-461.398537,9
104463,C1COCCC1(CO)O,3.085,74.2,-0.2377,0.0583,0.2959,0.183236,35.08,-461.367526,-461.358554,-461.35761,-461.400658,9
104464,C1C(COCO1)(CO)O,1.5718,66.47,-0.2578,0.071,0.3288,0.159971,32.952,-497.292123,-497.283599,-497.282654,-497.32494,9
104465,CC1C(C)C1(CO)C=O,3.4417,80.7,-0.2531,-0.0245,0.2286,0.180367,37.376,-424.230017,-424.219726,-424.218781,-424.265148,9
104466,CC1C(O)C1(CO)C=O,3.5455,72.75,-0.248,-0.0235,0.2245,0.156416,36.375,-460.15234,-460.142197,-460.141252,-460.18732,9
104467,CC1N(C)C1(CO)C=O,3.2516,77.0,-0.2353,-0.0325,0.2028,0.168302,36.719,-440.259636,-440.249455,-440.248511,-440.294666,9
104468,CCC1(C=O)C(C)C1C,3.2143,87.61,-0.2424,-0.0114,0.231,0.203282,39.254,-388.304833,-388.294115,-388.293171,-388.340102,9
104469,CCC1(C=O)C(C)C1O,4.0577,80.46,-0.2449,-0.0158,0.2291,0.179613,37.981,-424.227439,-424.216995,-424.216051,-424.262491,9
104470,CCC1(C=O)C(C)N1C,3.2777,84.05,-0.2277,-0.0189,0.2088,0.191091,38.616,-404.335491,-404.324865,-404.32392,-404.370674,9
104471,CCC1(C=O)C(O)C1O,2.6077,73.11,-0.2398,-0.0219,0.2179,0.156184,36.342,-460.151681,-460.141725,-460.140781,-460.186258,9
104472,CNC1(C=O)C(O)C1O,3.3584,69.92,-0.214,-0.0205,0.1935,0.144716,36.047,-476.189153,-476.179195,-476.178251,-476.223597,9
104473,COC1(C=O)C(C)C1C,2.9603,81.34,-0.2354,-0.0179,0.2175,0.179127,37.7,-424.2186,-424.208074,-424.20713,-424.253741,9
104474,COC1(C=O)C(C)C1O,1.6679,74.34,-0.2354,-0.0245,0.2109,0.155573,36.294,-460.140444,-460.13026,-460.129316,-460.175428,9
104475,COC1(C=O)C(O)C1O,1.4568,66.78,-0.2387,-0.0292,0.2095,0.132605,34.289,-496.064437,-496.054964,-496.054019,-496.098432,9
104476,OCC1(C=O)C(O)C1O,3.6115,65.65,-0.2476,-0.0265,0.2211,0.133421,34.398,-496.07491,-496.065467,-496.064522,-496.109086,9
104477,CCC1(C=O)C2CC1C2,2.7032,83.2,-0.2421,-0.025,0.2171,0.182507,33.377,-387.04349,-387.034748,-387.033804,-387.077515,9
104478,CCC1(C=O)C2CC1O2,2.842,75.53,-0.2348,-0.0287,0.2061,0.157725,32.401,-422.960703,-422.952143,-422.951199,-422.994077,9
104479,CCC1(C=O)C2CN1C2,2.0441,79.25,-0.2396,-0.0312,0.2084,0.170243,32.722,-403.068415,-403.059734,-403.05879,-403.102183,9
104480,CNC1(C=O)C2CC1N2,3.1119,76.36,-0.2215,-0.0376,0.1839,0.158897,32.381,-419.119685,-419.11097,-419.110026,-419.15361,9
104481,CNC1(C=O)C2CC1O2,1.952,72.36,-0.2251,-0.0335,0.1917,0.146456,31.673,-439.002129,-438.993689,-438.992745,-439.03529,9
104482,COC1(C=O)C2CC1C2,1.7667,76.07,-0.2424,-0.0336,0.2089,0.158062,31.923,-422.965378,-422.956853,-422.955909,-422.998728,9
104483,COC1(C=O)C2CC1N2,2.606,72.62,-0.2298,-0.0457,0.1841,0.146576,31.304,-439.000047,-438.991625,-438.990681,-439.033279,9
104484,COC1(C=O)C2CC1O2,2.5806,69.11,-0.2311,-0.0347,0.1964,0.133421,30.973,-458.877947,-458.869533,-458.868589,-458.911174,9
104485,OCC1(C=O)C2CC1C2,3.1952,76.15,-0.2489,-0.0397,0.2091,0.15979,31.354,-422.968619,-422.960506,-422.959561,-423.00167,9
104486,OCC1(C=O)C2CC1O2,2.4645,68.65,-0.2457,-0.0426,0.2031,0.135007,30.449,-458.884734,-458.87675,-458.875806,-458.917417,9
104487,OCC1(C=O)C2CN1C2,2.6191,72.32,-0.2492,-0.0374,0.2118,0.147564,30.949,-438.990141,-438.981987,-438.981042,-439.023094,9
104488,CCC1(C=O)C2CCC12,3.1986,83.63,-0.2465,-0.0154,0.2311,0.182037,34.114,-387.078334,-387.069393,-387.068449,-387.111815,9
104489,CCC1(C=O)C2CCN12,3.329,79.62,-0.241,-0.0239,0.2171,0.170166,33.435,-403.114324,-403.105463,-403.104519,-403.147751,9
104490,CCC1(C=O)C2COC12,2.1476,76.47,-0.2422,-0.0268,0.2154,0.157446,32.766,-422.992063,-422.983158,-422.982213,-423.026035,9
104491,CNC1(C=O)C2COC12,2.065,73.89,-0.2284,-0.0273,0.2011,0.146603,31.906,-439.030497,-439.021864,-439.02092,-439.063835,9
104492,COC1(C=O)C2CCC12,3.0845,77.16,-0.2391,-0.0212,0.2179,0.157958,32.558,-422.993119,-422.984387,-422.983443,-423.026357,9
104493,COC1(C=O)C2COC12,1.5492,69.73,-0.237,-0.0318,0.2052,0.133544,31.139,-458.906772,-458.898194,-458.89725,-458.940064,9
104494,OCC1(C=O)C2CCC12,3.5571,76.82,-0.2535,-0.0287,0.2248,0.159373,32.16,-423.002151,-422.993749,-422.992805,-423.035145,9
104495,OCC1(C=O)C2CCN12,3.523,72.77,-0.2505,-0.0365,0.2139,0.147322,31.565,-439.036819,-439.028425,-439.027481,-439.070017,9
104496,OCC1(C=O)C2COC12,3.9857,70.1,-0.2548,-0.0386,0.2162,0.135121,30.658,-458.914785,-458.906596,-458.905652,-458.947649,9
104497,CC1CC1(CO)CC#C,0.9405,84.53,-0.2575,0.0478,0.3052,0.179971,38.45,-387.040846,-387.030544,-387.0296,-387.075964,9
104498,CC1CC1(CO)CC#N,4.3518,79.65,-0.2667,0.0201,0.2868,0.169634,36.269,-403.150062,-403.140139,-403.139195,-403.185006,9
104499,CC1NC1(CO)CC#C,2.0268,81.04,-0.2425,0.0436,0.2861,0.168354,37.659,-403.085692,-403.075368,-403.074424,-403.121374,9
104500,CC1NC1(CO)CC#N,4.615,76.09,-0.2587,0.0257,0.2844,0.158121,35.522,-419.194288,-419.184384,-419.183439,-419.229592,9
104501,CC1OC1(CO)CC#C,1.9606,76.9,-0.2574,0.0456,0.3029,0.155805,36.806,-422.972801,-422.962698,-422.961754,-423.008169,9
104502,CC1OC1(CO)CC#N,3.5184,72.08,-0.2793,0.0255,0.3049,0.14546,34.762,-439.080652,-439.07089,-439.069946,-439.115926,9
104503,CCC1(CC#C)CC1C,0.5711,91.28,-0.2572,0.0529,0.3101,0.20303,39.903,-351.11913,-351.108419,-351.107475,-351.155035,9
104504,CCC1(CC#C)CC1O,1.7182,84.25,-0.2533,0.0525,0.3059,0.179422,38.659,-387.041856,-387.031482,-387.030538,-387.077309,9
104505,CCC1(CC#C)CN1C,1.2777,88.58,-0.2255,0.0544,0.2798,0.191009,39.067,-367.15119,-367.140616,-367.139671,-367.186904,9
104506,CCC1(CC#C)OC1C,1.3073,84.15,-0.2546,0.0481,0.3026,0.178849,38.401,-387.050359,-387.039842,-387.038897,-387.086355,9
104507,CCC1(CC#N)CC1C,4.0925,86.37,-0.2807,0.0339,0.3146,0.192858,37.789,-367.228192,-367.217899,-367.216954,-367.26365,9
104508,CCC1(CC#N)CC1O,4.2121,79.16,-0.2699,0.0333,0.3032,0.169297,36.522,-403.151019,-403.141028,-403.140084,-403.186216,9
104509,CCC1(CC#N)CN1C,4.3051,83.21,-0.2389,0.0354,0.2743,0.181132,36.801,-383.261664,-383.251545,-383.2506,-383.297117,9
104510,CCC1(CC#N)NC1C,4.1852,83.28,-0.2563,0.0242,0.2805,0.1814,36.986,-383.270463,-383.260242,-383.259298,-383.306262,9
104511,CCC1(CC#N)OC1C,4.9732,79.31,-0.2757,0.0296,0.3053,0.168564,36.336,-403.15723,-403.147081,-403.146137,-403.192964,9
104512,CN1CC1(CO)CC#C,1.6904,81.04,-0.2219,0.0504,0.2723,0.168098,37.555,-403.073502,-403.063356,-403.062412,-403.108485,9
104513,CN1CC1(CO)CC#N,4.6494,76.13,-0.2365,0.0305,0.2669,0.157812,35.491,-419.181982,-419.172181,-419.171237,-419.216861,9
104514,CNC1(CC#N)CC1O,1.8247,75.77,-0.2393,0.0269,0.2662,0.158381,35.364,-419.191735,-419.182116,-419.181171,-419.226471,9
104515,COC1(CC#C)CC1C,1.383,84.82,-0.2405,0.0508,0.2913,0.178933,38.334,-387.033559,-387.023156,-387.022212,-387.068886,9
104516,COC1(CC#C)CC1O,1.1664,77.13,-0.231,0.0462,0.2772,0.15554,36.891,-422.954719,-422.944718,-422.943773,-422.989736,9
104517,COC1(CC#N)CC1C,4.6575,79.82,-0.2586,0.0312,0.2898,0.168728,36.229,-403.142179,-403.132145,-403.131201,-403.17733,9
104518,COC1(CC#N)CC1O,3.1426,72.31,-0.2466,0.0266,0.2731,0.145262,34.855,-439.062672,-439.053022,-439.052078,-439.097484,9
104519,OCC1(CC#C)CC1O,3.0969,76.99,-0.256,0.0503,0.3063,0.156562,36.939,-422.967582,-422.95765,-422.956706,-423.002413,9
104520,OCC1(CC#N)CC1O,5.434,72.02,-0.2726,0.0316,0.3042,0.146312,34.825,-439.07631,-439.066748,-439.065804,-439.111005,9
104521,CCC1(CCC1)CC#C,0.5819,90.71,-0.2585,0.0522,0.3107,0.204145,38.286,-351.119661,-351.109594,-351.10865,-351.154594,9
104522,CCC1(CC#C)CCO1,1.971,83.7,-0.2407,0.049,0.2897,0.180276,36.621,-387.04569,-387.035803,-387.034859,-387.080806,9
104523,CCC1(COC1)CC#C,2.0812,83.53,-0.2413,0.0489,0.2902,0.180563,36.372,-387.037057,-387.027217,-387.026273,-387.071987,9
104524,CCC1(CCC1)CC#N,3.9452,85.55,-0.299,0.0329,0.3319,0.193955,36.169,-367.228777,-367.219084,-367.218139,-367.263508,9
104525,CCC1(CC#N)CCO1,5.1993,78.6,-0.2592,0.0292,0.2884,0.16999,34.548,-403.154188,-403.144641,-403.143697,-403.189251,9
104526,CCC1(COC1)CC#N,4.7098,78.5,-0.2549,0.0284,0.2833,0.170322,34.281,-403.144769,-403.135309,-403.134365,-403.179456,9
104527,CNC1(COC1)CC#N,2.8683,75.12,-0.2418,0.0214,0.2632,0.158858,33.708,-419.184101,-419.174684,-419.17374,-419.218952,9
104528,COC1(CCC1)CC#C,1.318,84.11,-0.2444,0.0505,0.2949,0.180063,36.763,-387.03746,-387.027628,-387.026684,-387.072215,9
104529,COC1(COC1)CC#C,2.0279,76.66,-0.249,0.0421,0.2911,0.156294,34.911,-422.953792,-422.944121,-422.943176,-422.988768,9
104530,COC1(CCC1)CC#N,4.6034,79.07,-0.2636,0.0306,0.2943,0.169845,34.666,-403.146105,-403.136634,-403.13569,-403.180716,9
104531,COC1(COC1)CC#N,3.9199,71.75,-0.2645,0.0215,0.2861,0.146008,32.859,-439.061271,-439.051947,-439.051003,-439.096118,9
104532,C#CCC1(CCC1)CO,1.7709,83.98,-0.2555,0.0375,0.293,0.181087,36.614,-387.043993,-387.034381,-387.033437,-387.078343,9
104533,OCC1(CC#C)CCO1,2.9692,76.69,-0.2385,0.0458,0.2843,0.157015,35.001,-422.966705,-422.957139,-422.956195,-423.001844,9
104534,C#CCC1(COC1)CO,2.5915,76.49,-0.25,0.0305,0.2804,0.157345,34.729,-422.961423,-422.95194,-422.950996,-422.996236,9
104535,C1CC(C1)(CC#N)CO,4.1905,78.77,-0.2699,0.0202,0.29,0.170861,34.561,-403.151891,-403.142635,-403.141691,-403.186091,9
104536,OCC1(CC#N)CCO1,5.9416,71.72,-0.2611,0.0285,0.2896,0.146773,32.938,-439.075834,-439.066604,-439.06566,-439.110851,9
104537,C1C(CO1)(CC#N)CO,3.4149,71.41,-0.2622,0.0124,0.2746,0.147058,32.717,-439.068162,-439.059031,-439.058087,-439.102772,9
104538,CC#CCC1(CC1)CO,1.7458,87.19,-0.2489,0.0515,0.3004,0.18024,37.897,-387.051241,-387.040521,-387.039577,-387.08908,9
104539,CC#CCC1(CO)CN1,1.9559,83.38,-0.237,0.0495,0.2865,0.168992,36.914,-403.092965,-403.082369,-403.081425,-403.130446,9
104540,CC#CCC1(CO)CO1,1.2055,80.13,-0.2433,0.0504,0.2937,0.156072,36.304,-422.974568,-422.964109,-422.963165,-423.011392,9
104541,CCC1(CC1)CC#CC,0.2793,94.26,-0.2411,0.0592,0.3003,0.203538,39.277,-351.1292,-351.118235,-351.117291,-351.166687,9
104542,CCC1(CC#CC)CO1,2.0432,86.7,-0.245,0.054,0.299,0.179563,37.619,-387.055487,-387.044741,-387.043797,-387.093117,9
104543,CC#CCC1(CC1)OC,0.8618,87.58,-0.2364,0.0578,0.2941,0.179279,37.805,-387.042565,-387.03178,-387.030836,-387.080261,9
104544,CCC1(CC(=N)O1)C#C,2.699,80.23,-0.2652,0.0136,0.2788,0.14534,34.435,-401.921409,-401.912211,-401.911267,-401.955383,9
104545,CCC1(CC(=N)O1)C#N,3.2738,74.96,-0.2862,-0.0059,0.2804,0.134888,32.461,-418.025587,-418.016716,-418.015772,-418.059413,9
104546,CCC1(CC(=O)C1)C#C,2.4362,82.13,-0.2444,-0.0245,0.2199,0.155821,35.793,-385.870979,-385.861446,-385.860502,-385.905564,9
104547,CCC1(CC(=O)C1)C#N,2.6395,76.84,-0.263,-0.0403,0.2227,0.145643,33.644,-401.978493,-401.969325,-401.968381,-402.012864,9
104548,CCC1(CC(=O)N1)C#C,3.5925,79.0,-0.2513,0.0211,0.2724,0.145285,35.004,-401.942537,-401.933162,-401.932218,-401.976736,9
104549,CCC1(CC(=O)O1)C#C,4.0535,74.91,-0.2734,0.006,0.2794,0.13333,33.401,-421.825853,-421.816837,-421.815892,-421.859678,9
104550,CCC1(CC(=O)O1)C#N,4.0572,69.79,-0.2972,-0.0138,0.2833,0.12288,31.429,-437.929125,-437.920437,-437.919493,-437.962798,9
104551,CNC1(CC(=O)C1)C#N,2.8634,73.81,-0.2518,-0.0435,0.2083,0.134051,33.168,-418.011233,-418.002159,-418.001215,-418.045545,9
104552,COC1(CC(=O)C1)C#C,2.8518,75.21,-0.2465,-0.0272,0.2194,0.131632,34.234,-421.784564,-421.775249,-421.774305,-421.819198,9
104553,COC1(CC(=O)C1)C#N,2.4432,70.34,-0.2648,-0.0435,0.2213,0.121163,32.299,-437.890021,-437.880979,-437.880035,-437.925163,9
104554,NCC1(CC(=N)O1)C#N,4.3005,71.63,-0.2619,-0.0023,0.2596,0.124192,31.922,-434.065835,-434.057102,-434.056158,-434.099481,9
104555,[NH3+]CC1(CC(=O)[N-]1)C#N,4.2724,70.39,-0.2642,0.0081,0.2723,0.124503,32.217,-434.091177,-434.082348,-434.081404,-434.124999,9
104556,NCC1(CC(=O)O1)C#N,4.7843,66.51,-0.2662,-0.0134,0.2527,0.112157,30.902,-453.969496,-453.960942,-453.959998,-454.002998,9
104557,OCC1(CC(=N)O1)C#C,1.2571,73.19,-0.2708,0.0081,0.2788,0.122166,32.837,-437.841585,-437.832767,-437.831823,-437.875281,9
104558,OCC1(CC(=N)O1)C#N,3.1999,67.96,-0.291,-0.0115,0.2795,0.111695,30.874,-453.944775,-453.936282,-453.935337,-453.97832,9
104559,C#CC1(CC(=O)C1)CO,2.9728,75.27,-0.2492,-0.0282,0.2211,0.132699,34.171,-421.794423,-421.785268,-421.784324,-421.828641,9
104560,C1C(=O)CC1(CO)C#N,1.5704,69.99,-0.2666,-0.0435,0.2231,0.122349,32.17,-437.900658,-437.891807,-437.890863,-437.934782,9
104561,OCC1(CC(=O)N1)C#C,1.9021,71.84,-0.2595,0.011,0.2704,0.12209,33.445,-437.861896,-437.852868,-437.851923,-437.895827,9
104562,OCC1(CC(=O)O1)C#C,2.9121,67.94,-0.2782,-0.0022,0.276,0.11013,31.815,-457.74587,-457.737226,-457.736282,-457.779435,9
104563,OCC1(CC(=O)O1)C#N,3.6327,62.87,-0.3023,-0.0217,0.2806,0.099644,29.862,-473.848164,-473.839844,-473.8389,-473.88157,9
104564,CCC1(CC(=N)O1)C=O,0.9305,74.42,-0.2625,-0.0467,0.2158,0.145291,33.371,-439.100404,-439.091191,-439.090247,-439.134794,9
104565,CCC1(CC(=O)C1)C=O,3.4124,76.57,-0.2491,-0.0343,0.2148,0.155889,34.505,-423.047797,-423.038234,-423.03729,-423.083266,9
104566,CCC1(CC(=O)N1)C=O,1.7192,73.81,-0.2571,-0.0417,0.2155,0.145429,33.83,-439.12228,-439.112946,-439.112002,-439.156812,9
104567,CCC1(CC(=O)O1)C=O,2.1607,69.35,-0.2733,-0.0521,0.2212,0.133292,32.343,-459.004692,-458.995668,-458.994723,-459.038901,9
104568,COC1(CC(=O)C1)C=O,3.0559,70.09,-0.2536,-0.0446,0.209,0.13168,33.071,-458.963654,-458.954381,-458.953437,-458.998625,9
104569,OCC1(CC(=N)O1)C=O,0.9698,67.43,-0.2665,-0.0609,0.2056,0.122485,31.451,-475.023038,-475.014392,-475.013447,-475.056774,9
104570,C1C(=O)CC1(CO)C=O,1.8944,70.35,-0.2612,-0.0464,0.2148,0.133265,32.524,-458.975325,-458.966468,-458.965524,-459.00931,9
104571,OCC1(CC(=O)N1)C=O,1.6878,66.88,-0.2602,-0.0541,0.2061,0.12271,31.824,-475.046266,-475.03753,-475.036585,-475.080132,9
104572,OCC1(CC(=O)O1)C=O,2.3895,61.79,-0.2698,-0.0551,0.2147,0.110046,30.766,-494.924106,-494.915398,-494.914454,-494.958482,9
104573,CC(=N)OC1(CO)CC1,2.606,76.14,-0.2505,0.0235,0.274,0.168603,36.54,-440.274584,-440.264527,-440.263583,-440.309998,9
104574,CC(=O)CC1(CC1)CO,3.5041,78.9,-0.247,-0.0212,0.2258,0.180103,36.865,-424.234974,-424.224925,-424.223981,-424.270517,9
104575,CC(=O)CC1(CO)CN1,2.6994,75.32,-0.2434,-0.0158,0.2276,0.169338,35.885,-440.277097,-440.267261,-440.266317,-440.312348,9
104576,CC(=O)CC1(CO)CO1,2.9374,71.82,-0.2544,-0.0317,0.2227,0.156816,34.825,-460.15939,-460.149838,-460.148894,-460.194218,9
104577,CC(=O)NC1(CC1)CO,2.3358,76.0,-0.236,0.033,0.269,0.168711,36.972,-440.301157,-440.290725,-440.289781,-440.337837,9
104578,CC(=O)OC1(CC1)CO,2.0057,71.83,-0.2611,0.0071,0.2682,0.156097,35.709,-460.179644,-460.169571,-460.168627,-460.215545,9
104579,CCC1(CC1)CC(=O)C,2.5431,85.7,-0.2373,-0.0113,0.226,0.203305,38.649,-388.307483,-388.296929,-388.295985,-388.343905,9
104580,CCC1(CC(C)=O)CN1,2.4134,82.55,-0.2314,-0.0072,0.2242,0.192351,37.617,-404.349868,-404.339585,-404.338641,-404.385883,9
104581,CCC1(CC(C)=O)CO1,2.2946,78.71,-0.2425,-0.0147,0.2278,0.179403,36.947,-424.234854,-424.224587,-424.223643,-424.27101,9
104582,CCC1(CC1)CC(=O)N,3.482,81.86,-0.2388,0.0293,0.2681,0.193335,38.095,-404.379721,-404.369504,-404.368559,-404.415515,9
104583,CCC1(CC(N)=O)CN1,3.5877,78.64,-0.2345,0.0338,0.2684,0.182664,36.643,-420.426593,-420.416695,-420.415751,-420.462324,9
104584,CCC1(CC(N)=O)CO1,2.9625,74.82,-0.2409,0.0283,0.2692,0.169545,36.177,-440.309346,-440.299433,-440.298489,-440.345369,9
104585,CCC1(CC([O-])=O)C[NH2+]1,5.8369,74.91,-0.2504,0.0232,0.2736,0.170577,34.601,-440.306305,-440.296905,-440.29596,-440.341436,9
104586,CCC1(CC1)NC(=O)C,3.2307,82.98,-0.2372,0.0343,0.2715,0.192148,38.319,-404.379622,-404.369017,-404.368073,-404.416111,9
104587,CCC1(CC1)NC(=O)N,3.2655,79.06,-0.241,0.0572,0.2982,0.182081,37.621,-420.441597,-420.431547,-420.430603,-420.4768,9
104588,CCC1(CC1)OC(C)=N,1.2076,83.31,-0.2542,0.0324,0.2866,0.191853,37.923,-404.353529,-404.343195,-404.342251,-404.389193,9
104589,CCC1(CC1)OC(=O)C,1.6336,78.92,-0.2601,0.0163,0.2764,0.179417,37.062,-424.259104,-424.248771,-424.247827,-424.295226,9
104590,CCC1(CC1)OC(=O)N,2.1998,75.22,-0.2598,0.0564,0.3162,0.169259,36.637,-440.323709,-440.313799,-440.312855,-440.358752,9
104591,C[NH2+]C1(CC([O-])=O)CC1,6.2247,75.33,-0.2426,0.0329,0.2755,0.170613,34.685,-440.303231,-440.293924,-440.29298,-440.337692,9
104592,CC(=O)CC1(CC1)OC,3.2077,79.24,-0.2335,-0.007,0.2265,0.179107,37.167,-424.223041,-424.212717,-424.211773,-424.25907,9
104593,COC1(CC1)CC(=O)N,3.7928,75.49,-0.233,0.0398,0.2728,0.16941,36.33,-440.298165,-440.288305,-440.287361,-440.333489,9
104594,C1CC1(CC(=O)N)CO,4.7459,75.42,-0.2392,0.0191,0.2582,0.170196,36.209,-440.307268,-440.297529,-440.296585,-440.342408,9
104595,NC(=O)CC1(CO)CN1,2.2176,71.33,-0.2445,0.0223,0.2668,0.160052,34.634,-456.349601,-456.340284,-456.33934,-456.384334,9
104596,NC(=O)CC1(CO)CO1,3.7615,68.17,-0.2511,0.0092,0.2603,0.146929,34.095,-476.233117,-476.223864,-476.22292,-476.267851,9
104597,C1CC1(CO)NC(=O)N,3.1328,71.89,-0.2425,0.0509,0.2934,0.158616,36.453,-456.363454,-456.353473,-456.352529,-456.398818,9
104598,C1CC1(CO)OC(=O)N,3.0432,68.12,-0.2578,0.048,0.3058,0.146004,35.235,-476.24462,-476.234993,-476.234048,-476.279438,9
104599,[NH3+]CC1(CC([O-])=O)CC1,6.1957,75.08,-0.2417,0.0299,0.2716,0.172062,34.292,-440.307777,-440.298777,-440.297832,-440.341627,9
104600,[NH3+]CC1(CC([O-])=O)CN1,11.912,76.56,-0.1888,-0.0173,0.1715,0.157728,34.371,-456.255467,-456.246192,-456.245248,-456.290019,9
104601,[NH3+]CC1(CC([O-])=O)CO1,10.4299,72.1,-0.1935,0.0052,0.1988,0.144964,33.045,-476.155268,-476.14642,-476.145475,-476.189205,9
104602,CC(C)CC1(CC1)CO,1.296,89.14,-0.2588,0.075,0.3338,0.227165,40.994,-389.47933,-389.468375,-389.46743,-389.51557,9
104603,CC(C)CC1(CO)CN1,2.8004,85.16,-0.2441,0.0666,0.3108,0.216778,39.335,-405.528908,-405.518546,-405.517602,-405.564088,9
104604,CC(C)CC1(CO)CO1,1.8053,81.58,-0.2612,0.0781,0.3393,0.203609,38.915,-425.412043,-425.401576,-425.400632,-425.447802,9
104605,CC(C)OC1(CC1)CO,1.6284,82.3,-0.2395,0.0774,0.3169,0.202639,39.697,-425.404551,-425.393859,-425.392914,-425.4407,9
104606,CC(O)CC1(CO)CC1,3.2175,81.88,-0.2459,0.0608,0.3067,0.204709,38.781,-425.412966,-425.402784,-425.401839,-425.448281,9
104607,CC(O)CC1(CO)CN1,3.9315,78.37,-0.238,0.058,0.296,0.192947,38.344,-441.45497,-441.444733,-441.443789,-441.490358,9
104608,CC(O)CC1(CO)CO1,3.1379,74.69,-0.2526,0.0622,0.3148,0.180186,37.707,-461.338731,-461.328554,-461.327609,-461.374162,9
104609,CCC1(CC1)CC(C)C,0.1819,95.75,-0.2592,0.0777,0.337,0.250519,42.366,-353.55693,-353.545777,-353.544833,-353.592796,9
104610,CCC1(CC(C)C)CO1,1.6772,88.88,-0.2581,0.0822,0.3402,0.226618,40.649,-389.487014,-389.476099,-389.475155,-389.523088,9
104611,CCC1(CC(C)O)CC1,1.2343,88.66,-0.2538,0.0666,0.3204,0.226811,41.219,-389.48656,-389.475552,-389.474608,-389.522741,9
104612,CCC1(CC(C)O)CO1,3.1046,81.96,-0.2493,0.0797,0.3289,0.203577,38.897,-425.417226,-425.406809,-425.405865,-425.452827,9
104613,CCC1(CC1)OC(C)C,1.0446,89.43,-0.2409,0.0795,0.3204,0.225884,41.178,-389.484275,-389.473265,-389.472321,-389.520505,9
104614,CC(C)CC1(CC1)OC,1.0099,89.05,-0.2451,0.0785,0.3236,0.226289,40.934,-389.472313,-389.461317,-389.460373,-389.508237,9
104615,COC1(CC(C)O)CC1,1.4812,82.41,-0.2434,0.0726,0.316,0.202705,39.716,-425.402872,-425.392107,-425.391163,-425.438808,9
104616,CC1CC(CN)(N1)C#N,4.4397,79.67,-0.2383,0.0224,0.2607,0.171222,35.926,-399.31654,-399.306863,-399.305919,-399.350992,9
104617,CC1CC(CN)(O1)C#N,5.3339,76.41,-0.2481,0.0162,0.2643,0.158464,34.959,-419.200152,-419.19054,-419.189596,-419.234869,9
104618,CC1CC(CO)(C1)C#C,1.5094,85.13,-0.253,0.0436,0.2965,0.18046,37.489,-387.048123,-387.038192,-387.037248,-387.082908,9
104619,CC1CC(CO)(C1)C#N,3.3378,79.67,-0.2766,0.0265,0.3031,0.170153,35.475,-403.156298,-403.146664,-403.14572,-403.191024,9
104620,CC1CC(CO)(N1)C#N,4.0645,76.17,-0.2423,0.0186,0.2608,0.158823,34.808,-419.196585,-419.187155,-419.186211,-419.230857,9
104621,CC1CC(CO)(O1)C#C,2.7074,78.06,-0.254,0.0245,0.2785,0.15652,35.776,-422.97394,-422.964294,-422.96335,-423.00876,9
104622,CC1CC(CO)(O1)C#N,5.3068,72.72,-0.2755,0.0057,0.2812,0.146151,33.811,-439.080064,-439.070743,-439.069799,-439.114603,9
104623,CCC1(CC(C)C1)C#C,0.6042,92.15,-0.2522,0.0567,0.3089,0.20349,39.131,-351.125064,-351.114768,-351.113824,-351.160018,9
104624,CCC1(CC(C)C1)C#N,3.9839,86.69,-0.2965,0.0389,0.3354,0.193354,36.976,-367.234553,-367.22461,-367.223666,-367.269377,9
104625,CCC1(CC(C)N1)C#N,4.9596,83.09,-0.241,0.0278,0.2688,0.181844,36.478,-383.27361,-383.263774,-383.26283,-383.308223,9
104626,CCC1(CC(C)O1)C#C,1.5866,85.16,-0.2497,0.0327,0.2824,0.179451,37.541,-387.052699,-387.042622,-387.041678,-387.087784,9
104627,CCC1(CC(C)O1)C#N,4.2582,79.79,-0.2727,0.0139,0.2867,0.169182,35.509,-403.159921,-403.150178,-403.149234,-403.194773,9
104628,CCC1(CC(O)C1)C#C,1.4414,84.88,-0.2497,0.0517,0.3014,0.180097,37.817,-387.048318,-387.038383,-387.037439,-387.082728,9
104629,CCC1(CC(O)C1)C#N,4.0897,79.42,-0.2749,0.0332,0.3082,0.169984,35.633,-403.157586,-403.148033,-403.147088,-403.191809,9
104630,CCC1(CN(C1)C)C#N,4.4945,84.16,-0.2288,0.0355,0.2644,0.181615,35.872,-383.266252,-383.256428,-383.255484,-383.300995,9
104631,CN1CC(C1)(CO)C#N,3.6376,77.17,-0.2322,0.0234,0.2556,0.15846,34.346,-419.187702,-419.178208,-419.177263,-419.222268,9
104632,CNC1(CC(C)C1)C#N,4.4617,83.44,-0.2368,0.0297,0.2665,0.181932,36.41,-383.268813,-383.258996,-383.258051,-383.303439,9
104633,CNC1(CC(O)C1)C#N,4.5208,76.35,-0.2343,0.0295,0.2639,0.158768,34.855,-419.192421,-419.183087,-419.182143,-419.226287,9
104634,CNC1(CN(C1)C)C#N,4.9187,81.05,-0.2304,0.0265,0.2569,0.170201,35.29,-399.300174,-399.290486,-399.289542,-399.334704,9
104635,COC1(CC(C)C1)C#C,1.0426,85.32,-0.252,0.0372,0.2892,0.179567,37.48,-387.0404,-387.030386,-387.029442,-387.075087,9
104636,COC1(CC(C)C1)C#N,3.4735,80.03,-0.2747,0.0186,0.2933,0.16927,35.47,-403.147957,-403.138262,-403.137318,-403.182528,9
104637,COC1(CC(O)C1)C#C,2.1355,78.08,-0.2526,0.0299,0.2825,0.156537,35.81,-422.964284,-422.954864,-422.95392,-422.99809,9
104638,COC1(CC(O)C1)C#N,2.5711,72.8,-0.2738,0.0148,0.2887,0.145642,34.301,-439.071129,-439.061698,-439.060754,-439.105463,9
104639,CN1CC(C1)(C#C)OC,1.4013,82.84,-0.2131,0.0356,0.2487,0.167742,36.433,-403.070598,-403.060701,-403.059757,-403.105155,9
104640,CN1CC(C1)(C#N)OC,2.8161,77.64,-0.2293,0.0168,0.246,0.157381,34.465,-419.177239,-419.167641,-419.166697,-419.211706,9
104641,OCC1(CC(O)C1)C#C,1.7819,77.91,-0.2516,0.0419,0.2935,0.157052,36.175,-422.972556,-422.96301,-422.962066,-423.006646,9
104642,OCC1(CC(O)C1)C#N,3.2973,72.46,-0.2747,0.0244,0.2991,0.146793,34.116,-439.080479,-439.071263,-439.070318,-439.11445,9
104643,CC1CC(CO)(C1)C=O,3.2017,79.45,-0.2535,-0.0316,0.2219,0.180865,35.934,-424.228839,-424.219131,-424.218187,-424.263689,9
104644,CC1CC(CO)(O1)C=O,2.9172,71.95,-0.2411,-0.0308,0.2103,0.156138,35.041,-460.151599,-460.141751,-460.140807,-460.187056,9
104645,CCC1(CC(C)C1)C=O,2.5444,86.41,-0.2445,-0.0189,0.2256,0.203657,37.803,-388.302069,-388.291784,-388.29084,-388.337842,9
104646,CCC1(CC(C)O1)C=O,2.8099,79.24,-0.2413,-0.0301,0.2112,0.179354,36.463,-424.232586,-424.222459,-424.221515,-424.268194,9
104647,CCC1(CC(O)C1)C=O,1.4232,79.09,-0.2477,-0.022,0.2256,0.179954,36.714,-424.226483,-424.216381,-424.215437,-424.262311,9
104648,CN1CC(C1)(CO)C=O,3.0917,77.04,-0.2274,-0.0404,0.187,0.169341,34.737,-440.262443,-440.252962,-440.252018,-440.296813,9
104649,CNC1(CN(C1)C)C=O,1.7526,80.92,-0.2143,-0.0298,0.1845,0.180782,36.043,-420.371658,-420.36173,-420.360786,-420.406486,9
104650,COC1(CC(C)C1)C=O,1.6635,79.66,-0.2404,-0.029,0.2113,0.179535,36.34,-424.220407,-424.210439,-424.209495,-424.255328,9
104651,COC1(CC(O)C1)C=O,2.9138,72.16,-0.2469,-0.0343,0.2125,0.156073,35.099,-460.14412,-460.134483,-460.133539,-460.178725,9
104652,CN1CC(C1)(C=O)OC,1.1125,77.15,-0.2167,-0.0362,0.1805,0.167801,35.246,-440.249392,-440.239505,-440.238561,-440.284487,9
104653,OCC1(CC(O)C1)C=O,1.9404,72.05,-0.2588,-0.0368,0.2219,0.157465,34.665,-460.152902,-460.143564,-460.14262,-460.187228,9
104654,CC1C(C)C1(CO)CO,2.4299,81.89,-0.2492,0.0596,0.3087,0.204403,39.636,-425.410591,-425.399873,-425.398929,-425.445939,9
104655,CC1C(O)C1(CO)CO,3.75,74.66,-0.247,0.0552,0.3022,0.181125,38.061,-461.337071,-461.326818,-461.325874,-461.37187,9
104656,CC1N(C)C1(CO)CO,2.416,78.47,-0.2272,0.0685,0.2957,0.192579,38.658,-441.445858,-441.435286,-441.434341,-441.481362,9
104657,CCC1(CC)C(C)C1C,0.0656,96.09,-0.249,0.0763,0.3253,0.250117,43.228,-353.560051,-353.548405,-353.547461,-353.596397,9
104658,CCC1(CC)C(C)C1O,1.2559,88.78,-0.237,0.0597,0.2967,0.226625,41.886,-389.484933,-389.473591,-389.472647,-389.521086,9
104659,CCC1(CC)C(O)C1O,1.9895,81.66,-0.2271,0.0539,0.2809,0.203349,40.198,-425.408161,-425.397366,-425.396422,-425.443745,9
104660,CCC1(CO)C(C)C1C,1.1898,89.35,-0.2509,0.0724,0.3233,0.226692,41.918,-389.4822,-389.470712,-389.469768,-389.518831,9
104661,CCC1(CO)C(C)C1O,1.7096,81.95,-0.2438,0.0701,0.3139,0.203301,40.556,-425.406021,-425.39496,-425.394016,-425.44181,9
104662,CCC1(CO)C(C)N1C,2.2832,85.6,-0.2208,0.0741,0.2949,0.215371,40.645,-405.519705,-405.508635,-405.507691,-405.555537,9
104663,CCC1(CO)C(O)C1O,1.1915,74.46,-0.2318,0.0519,0.2837,0.179969,38.903,-461.330035,-461.319456,-461.318512,-461.365452,9
104664,CCC1(OC)C(C)C1C,1.0727,89.33,-0.2362,0.0765,0.3127,0.225762,41.82,-389.478124,-389.466611,-389.465667,-389.514384,9
104665,CCC1(OC)C(C)C1O,1.0753,82.22,-0.2375,0.0689,0.3064,0.202417,40.418,-425.401801,-425.390692,-425.389748,-425.437568,9
104666,CCC1(OC)C(O)C1O,1.1673,74.86,-0.2224,0.0491,0.2716,0.179175,38.767,-461.323563,-461.312954,-461.312009,-461.35888,9
104667,COC1(CO)C(C)C1C,1.4569,82.77,-0.2325,0.0684,0.3009,0.202522,40.438,-425.399261,-425.387992,-425.387048,-425.435237,9
104668,COC1(CO)C(C)C1O,2.097,75.08,-0.2275,0.0557,0.2832,0.17915,38.917,-461.31991,-461.308982,-461.308038,-461.356155,9
104669,COC1(CO)C(O)C1O,1.3418,67.81,-0.2277,0.046,0.2737,0.156252,36.987,-497.242987,-497.232792,-497.231848,-497.277914,9
104670,OCC1(CO)C(O)C1O,3.1254,67.25,-0.2427,0.0362,0.2789,0.157949,36.39,-497.258655,-497.248952,-497.248008,-497.292851,9
104671,CCC1(CC)C2CC1C2,0.141,92.39,-0.2775,0.087,0.3644,0.229822,37.027,-352.304691,-352.295369,-352.294424,-352.338455,9
104672,CCC1(CC)C2CC1O2,1.8626,85.03,-0.2333,0.0833,0.3166,0.204715,36.251,-388.222279,-388.21286,-388.211916,-388.256556,9
104673,CCC1(CO)C2CC1C2,1.2771,85.72,-0.2613,0.0728,0.3341,0.206316,35.765,-388.226609,-388.217445,-388.216501,-388.260455,9
104674,CCC1(CO)C2CC1O2,1.5765,77.82,-0.2373,0.0669,0.3042,0.181546,34.896,-424.1453,-424.136172,-424.135228,-424.179222,9
104675,CCC1(OC)C2CC1C2,1.0373,85.66,-0.2479,0.0876,0.3355,0.205575,35.59,-388.229881,-388.220681,-388.219737,-388.263785,9
104676,CCC1(OC)C2CC1O2,1.2319,78.76,-0.2345,0.0796,0.314,0.180752,34.704,-424.139287,-424.130139,-424.129195,-424.173423,9
104677,COC1(CO)C2CC1C2,2.2444,78.37,-0.2492,0.0805,0.3297,0.182618,33.885,-424.153226,-424.144479,-424.143535,-424.186614,9
104678,COC1(CO)C2CC1N2,2.0128,74.83,-0.2207,0.0552,0.2759,0.170877,33.609,-440.183,-440.174079,-440.173135,-440.216966,9
104679,COC1(CO)C2CC1O2,3.1906,71.11,-0.2402,0.0637,0.304,0.157514,33.105,-460.067431,-460.058597,-460.057653,-460.101196,9
104680,OCC1(CO)C2CC1C2,1.1174,78.97,-0.2537,0.0743,0.328,0.182964,34.481,-424.148971,-424.139999,-424.139055,-424.182739,9
104681,OCC1(CO)C2CC1O2,1.9686,70.71,-0.2399,0.0508,0.2907,0.158779,32.958,-460.067638,-460.05908,-460.058135,-460.101084,9
104682,OCC1(CO)C2CN1C2,3.5045,74.81,-0.2429,0.054,0.2969,0.172673,32.337,-440.177578,-440.169379,-440.168434,-440.210472,9
104683,CCC1(CC)C2CCC12,0.1649,92.38,-0.2452,0.0824,0.3277,0.228943,38.068,-352.334984,-352.325115,-352.324171,-352.369809,9
104684,CCC1(CC)C2COC12,1.6272,85.14,-0.2283,0.0777,0.306,0.205002,36.463,-388.250936,-388.24133,-388.240386,-388.285427,9
104685,CCC1(CO)C2CCC12,1.3116,85.52,-0.2475,0.0727,0.3202,0.205578,36.765,-388.256784,-388.247161,-388.246217,-388.291084,9
104686,CCC1(CO)C2CCN12,2.6209,81.42,-0.2354,0.0789,0.3143,0.194793,35.293,-404.299745,-404.290625,-404.28968,-404.333331,9
104687,CCC1(CO)C2COC12,1.8712,78.15,-0.2342,0.0681,0.3023,0.181612,35.178,-424.171203,-424.16187,-424.160925,-424.205277,9
104688,CCC1(OC)C2CCC12,1.0179,85.56,-0.2386,0.0846,0.3232,0.204707,36.66,-388.250638,-388.240956,-388.240012,-388.285013,9
104689,CCC1(OC)C2COC12,2.1876,78.35,-0.2304,0.0764,0.3068,0.180595,35.118,-424.165407,-424.155934,-424.154989,-424.199766,9
104690,COC1(CO)C2CCC12,2.1043,78.14,-0.2483,0.0737,0.322,0.181828,34.949,-424.177779,-424.168469,-424.167525,-424.211772,9
104691,COC1(CO)C2COC12,1.2065,71.03,-0.2322,0.0653,0.2975,0.157738,33.506,-460.088896,-460.079802,-460.078857,-460.122773,9
104692,OCC1(CO)C2CCC12,3.0944,78.55,-0.2392,0.0583,0.2975,0.182963,34.787,-424.182878,-424.173839,-424.172895,-424.216472,9
104693,OCC1(CO)C2CCN12,2.6452,74.36,-0.2429,0.0734,0.3164,0.172136,33.198,-440.225686,-440.217135,-440.216191,-440.258756,9
104694,OCC1(CO)C2COC12,2.4047,70.85,-0.2441,0.0574,0.3015,0.159267,32.921,-460.100076,-460.091432,-460.090488,-460.133375,9
104695,CCC1(CC(=O)C1)OC,3.1066,79.1,-0.2404,-0.0192,0.2213,0.179182,36.791,-424.230568,-424.22063,-424.219685,-424.265501,9
104696,CCC1(CC)CC(=N)O1,2.9833,83.54,-0.2564,0.0314,0.2878,0.192838,37.069,-404.367927,-404.357994,-404.35705,-404.402941,9
104697,CCC1(CC(=O)C1)CC,3.0419,85.79,-0.2377,-0.0163,0.2215,0.203297,38.234,-388.312085,-388.30192,-388.300976,-388.347646,9
104698,CCC1(CC(=O)N1)CC,4.0257,82.64,-0.2436,0.0383,0.282,0.192674,37.679,-404.386141,-404.375946,-404.375002,-404.421787,9
104699,CCC1(CC(=O)O1)CC,4.1934,78.07,-0.2688,0.0139,0.2828,0.180775,36.101,-424.272465,-424.262685,-424.261741,-424.307377,9
104700,CCC1(CO)CC(=N)O1,1.6567,76.62,-0.2619,0.024,0.2859,0.169802,35.399,-440.291918,-440.282408,-440.281463,-440.326496,9
104701,CCC1(CC(=O)C1)CO,3.1027,79.08,-0.2384,-0.016,0.2224,0.179989,36.879,-424.234914,-424.22498,-424.224036,-424.270083,9
104702,CCC1(CO)CC(=O)N1,4.3228,75.86,-0.2439,0.0387,0.2826,0.169283,36.283,-440.309656,-440.299743,-440.298799,-440.344987,9
104703,CCC1(CO)CC(=O)O1,3.7641,71.25,-0.274,0.0101,0.2841,0.157718,34.501,-460.197279,-460.187929,-460.186985,-460.231634,9
104704,COC1(CC(=O)C1)CO,3.3946,72.07,-0.2468,-0.0249,0.2219,0.156164,35.135,-460.153532,-460.144001,-460.143056,-460.188116,9
104705,OCC1(CO)CC(=N)O1,1.6941,69.25,-0.2608,0.0212,0.282,0.146712,33.775,-476.21263,-476.203487,-476.202543,-476.247093,9
104706,C1C(=O)CC1(CO)CO,4.6447,72.18,-0.2431,-0.0208,0.2223,0.157138,34.959,-460.161307,-460.151931,-460.150987,-460.195996,9
104707,C1C(=O)NC1(CO)CO,2.8062,68.49,-0.2526,0.0162,0.2688,0.147329,33.659,-476.235359,-476.226428,-476.225483,-476.269091,9
104708,C1C(=O)OC1(CO)CO,2.2354,64.16,-0.2766,0.0033,0.2798,0.134657,32.786,-496.117359,-496.108373,-496.107429,-496.151744,9
104709,CC1CC(C1)(CO)CO,3.1972,82.01,-0.2432,0.058,0.3011,0.204854,38.328,-425.413832,-425.403693,-425.402749,-425.448757,9
104710,CC1CC(CO)(CO)O1,2.2978,74.33,-0.2425,0.0674,0.3099,0.181192,36.553,-461.3442,-461.334351,-461.333407,-461.3794,9
104711,CCC1(CC(C)C1)OC,0.9855,88.91,-0.2403,0.0805,0.3208,0.226939,40.052,-389.482791,-389.472103,-389.471159,-389.518312,9
104712,CCC1(CC(O)C1)OC,2.2021,81.7,-0.247,0.0718,0.3188,0.203277,38.971,-425.40807,-425.397638,-425.396694,-425.443241,9
104713,CCC1(CC(C1)C)CC,0.09,95.96,-0.2716,0.0775,0.3492,0.250842,41.636,-353.564485,-353.553541,-353.552597,-353.600169,9
104714,CCC1(CC)CC(C)O1,1.3917,88.87,-0.2389,0.0846,0.3234,0.227056,40.093,-389.497533,-389.486829,-389.485885,-389.533123,9
104715,CCC1(CC(C1)O)CC,1.5839,88.25,-0.2534,0.0717,0.3251,0.227413,40.43,-389.48908,-389.478453,-389.477509,-389.524393,9
104716,CCC1(CN(C1)C)OC,0.91,86.63,-0.2111,0.0805,0.2916,0.215293,38.96,-405.518027,-405.507452,-405.506508,-405.553325,9
104717,CCC1(CO)CC(C)C1,1.3355,89.1,-0.2613,0.0721,0.3334,0.227269,40.405,-389.487554,-389.476747,-389.475803,-389.523402,9
104718,CCC1(CO)CC(C)O1,2.4397,81.55,-0.2449,0.0771,0.322,0.204296,38.19,-425.423083,-425.412962,-425.412018,-425.457878,9
104719,CCC1(CO)CC(O)C1,1.5972,81.46,-0.2539,0.0681,0.322,0.203891,39.159,-425.412145,-425.401682,-425.400738,-425.44758,9
104720,COC1(CO)CC(C)C1,2.0399,82.09,-0.2477,0.0801,0.3278,0.203914,38.429,-425.409031,-425.398711,-425.397767,-425.444234,9
104721,COC1(CO)CC(O)C1,2.5101,74.47,-0.2532,0.0748,0.328,0.180449,37.205,-461.332964,-461.322966,-461.322022,-461.367844,9
104722,CN1CC(C1)(CO)OC,1.7456,79.47,-0.2114,0.0749,0.2863,0.19208,37.365,-441.43848,-441.428212,-441.427268,-441.473916,9
104723,C1C(CC1(CO)CO)O,2.5652,74.22,-0.2563,0.0527,0.309,0.181828,36.765,-461.339428,-461.329807,-461.328862,-461.373664,9
104724,CC1(CC1(CO)CO)C,3.1813,82.7,-0.2427,0.0586,0.3013,0.203751,40.204,-425.407899,-425.397165,-425.396221,-425.443168,9
104725,CC1(C(N1)(CO)CO)C,2.6653,78.63,-0.2477,0.0656,0.3132,0.193053,38.741,-441.457561,-441.447219,-441.446275,-441.492547,9
104726,CC1(C(O1)(CO)CO)C,2.9396,74.7,-0.2557,0.0654,0.3211,0.179879,38.397,-461.34177,-461.331456,-461.330512,-461.376721,9
104727,CC1(O)CC1(CO)CO,2.0504,74.84,-0.2261,0.0559,0.282,0.179835,39.087,-461.334057,-461.323498,-461.322554,-461.369644,9
104728,CCC1(CC1(C)C)CC,0.0688,96.24,-0.2497,0.076,0.3257,0.249809,43.449,-353.560007,-353.548475,-353.547531,-353.596271,9
104729,CCC1(CC)CC1(C)O,1.3196,89.27,-0.2437,0.0711,0.3147,0.225998,42.368,-389.488937,-389.47767,-389.476726,-389.524868,9
104730,CCC1(C(O1)(C)C)CC,1.6725,88.94,-0.2507,0.0774,0.3281,0.225481,42.137,-389.495594,-389.4842,-389.483255,-389.531687,9
104731,CCC1(CC1(C)C)OC,1.0863,89.46,-0.2329,0.0764,0.3093,0.225843,41.858,-389.479543,-389.468354,-389.46741,-389.514979,9
104732,CCC1(CC1(C)O)OC,1.5744,82.01,-0.2217,0.0689,0.2906,0.20234,40.489,-425.406385,-425.395585,-425.39464,-425.44146,9
104733,CCC1(CO)CC1(C)C,1.3156,89.35,-0.2554,0.071,0.3264,0.226226,42.242,-389.482053,-389.470661,-389.469717,-389.518381,9
104734,CCC1(CO)CC1(C)O,0.99,82.28,-0.2445,0.0712,0.3157,0.202522,41.134,-425.410479,-425.399406,-425.398462,-425.446197,9
104735,CCC1(CO)NC1(C)C,2.9069,86.54,-0.2319,0.0624,0.2943,0.214893,41.398,-405.526494,-405.515236,-405.514292,-405.562786,9
104736,CCC1(CO)OC1(C)C,2.2363,81.65,-0.254,0.0758,0.3299,0.202553,40.449,-425.418841,-425.407886,-425.406942,-425.454554,9
104737,COC1(CO)CC1(C)C,1.4321,83.3,-0.2386,0.0694,0.3081,0.202217,40.673,-425.399811,-425.388704,-425.38776,-425.435601,9
104738,COC1(CO)CC1(C)O,2.7759,75.63,-0.2369,0.0691,0.306,0.178496,39.627,-461.328414,-461.317627,-461.316683,-461.363632,9
104739,CCC1(CC)CC1C#C,0.9312,92.89,-0.2369,0.0517,0.2886,0.203249,39.848,-351.122721,-351.112107,-351.111163,-351.15824,9
104740,CCC1(CC)CC1C#N,4.3706,87.21,-0.2791,0.0329,0.312,0.19313,37.636,-367.231612,-367.221386,-367.220442,-367.266952,9
104741,CCC1(CC)NC1C#C,1.8547,89.35,-0.2397,0.0367,0.2764,0.191845,38.965,-367.160721,-367.150234,-367.14929,-367.196154,9
104742,CCC1(CC)NC1C#N,5.0,83.77,-0.268,0.0166,0.2846,0.18156,36.901,-383.267911,-383.257777,-383.256833,-383.303166,9
104743,CCC1(CC)OC1C#C,1.6686,85.78,-0.2562,0.0218,0.2779,0.179111,38.235,-387.045901,-387.035489,-387.034545,-387.081388,9
104744,CCC1(CC)OC1C#N,4.0032,79.92,-0.29,-0.0013,0.2887,0.168708,36.224,-403.150781,-403.140696,-403.139752,-403.186103,9
104745,CCC1(CC1C#C)OC,0.7546,86.1,-0.2319,0.0494,0.2813,0.179016,38.411,-387.039183,-387.028739,-387.027795,-387.074506,9
104746,CCC1(CC1C#N)OC,3.5715,80.62,-0.2629,0.0301,0.2931,0.168877,36.222,-403.147512,-403.137465,-403.136521,-403.182604,9
104747,CCC1(CO)CC1C#C,1.0944,85.37,-0.2414,0.0454,0.2869,0.179862,38.58,-387.043902,-387.033483,-387.032539,-387.079314,9
104748,CCC1(CO)CC1C#N,4.7785,79.95,-0.2776,0.0289,0.3065,0.16992,36.293,-403.153587,-403.143664,-403.14272,-403.188437,9
104749,CCC1(CO)NC1C#C,3.0845,82.2,-0.2362,0.0394,0.2755,0.168534,37.669,-403.084964,-403.074684,-403.07374,-403.120105,9
104750,CCC1(CO)NC1C#N,6.1254,76.72,-0.2656,0.0195,0.285,0.158193,35.587,-419.192851,-419.182911,-419.181967,-419.227926,9
104751,CCC1(CO)OC1C#C,1.4374,78.05,-0.2575,0.0147,0.2722,0.155967,36.691,-422.968011,-422.957941,-422.956997,-423.003224,9
104752,CCC1(CO)OC1C#N,2.784,72.79,-0.2828,-0.0077,0.2751,0.145553,34.703,-439.072401,-439.062655,-439.061711,-439.107495,9
104753,CNC1(CO)CC1C#N,5.4114,77.1,-0.2341,0.0306,0.2647,0.158178,35.84,-419.189828,-419.179826,-419.178882,-419.224962,9
104754,COC1(CO)CC1C#C,1.3884,78.71,-0.2389,0.0412,0.2802,0.156091,36.763,-422.959061,-422.949059,-422.948114,-422.993779,9
104755,COC1(CO)CC1C#N,4.5417,73.4,-0.2595,0.0274,0.2869,0.145686,34.879,-439.065971,-439.056234,-439.055289,-439.100632,9
104756,OCC1(CO)CC1C#C,3.2738,79.2,-0.2442,0.0381,0.2823,0.15704,36.655,-422.96876,-422.958915,-422.95797,-423.003325,9
104757,OCC1(CO)CC1C#N,5.9212,73.61,-0.265,0.0202,0.2853,0.146795,34.508,-439.076238,-439.066759,-439.065814,-439.110648,9
104758,OCC1(CO)NC1C#C,1.6381,75.11,-0.2552,0.0256,0.2808,0.146348,35.155,-439.012299,-439.00284,-439.001896,-439.046612,9
104759,OCC1(CO)NC1C#N,2.4911,69.71,-0.275,0.0046,0.2796,0.135886,33.205,-455.117721,-455.108571,-455.107626,-455.151924,9
104760,OCC1(CO)OC1C#C,2.7719,71.42,-0.2578,0.0083,0.2661,0.133224,34.673,-458.892109,-458.882646,-458.881701,-458.926509,9
104761,OCC1(CO)OC1C#N,1.545,66.17,-0.2745,-0.0144,0.2601,0.122751,32.727,-474.995416,-474.986276,-474.985332,-475.029652,9
104762,CCC1(CC)CC1C=O,3.4126,87.76,-0.2419,-0.0155,0.2264,0.203475,38.585,-388.301333,-388.290796,-388.289852,-388.337166,9
104763,CCC1(CN1C=O)CC,3.8323,83.89,-0.2463,0.0083,0.2546,0.192314,37.451,-404.354114,-404.343802,-404.342858,-404.389462,9
104764,CCC1(CC)NC1C=O,3.4233,84.2,-0.2445,-0.0275,0.2169,0.192204,37.692,-404.340167,-404.329824,-404.32888,-404.375822,9
104765,CCC1(CC)OC1C=O,3.2079,80.29,-0.2567,-0.0413,0.2154,0.179321,36.884,-424.222502,-424.212235,-424.211291,-424.257987,9
104766,CCC1(CC1C=O)OC,2.7086,81.37,-0.2434,-0.0188,0.2247,0.179321,37.099,-424.217867,-424.207551,-424.206606,-424.253385,9
104767,CCC1(CO)CC1C=O,3.1682,80.68,-0.2447,-0.0175,0.2272,0.17995,37.326,-424.222957,-424.212587,-424.211643,-424.25872,9
104768,CCC1(CO)CN1C=O,2.3561,76.66,-0.2546,-0.0047,0.2498,0.169022,35.907,-440.277823,-440.267827,-440.266882,-440.31304,9
104769,CCC1(CO)NC1C=O,3.0979,77.19,-0.2481,-0.0304,0.2178,0.168822,36.305,-440.26348,-440.253396,-440.252451,-440.298965,9
104770,CCC1(CO)OC1C=O,2.6257,73.42,-0.2634,-0.0476,0.2158,0.156109,35.375,-460.14545,-460.135442,-460.134498,-460.181193,9
104771,COC1(CO)CC1C=O,1.7408,73.82,-0.2493,-0.0246,0.2247,0.156088,35.586,-460.13974,-460.129735,-460.128791,-460.175021,9
104772,OCC1(CO)CC1C=O,3.7347,74.16,-0.2509,-0.0243,0.2266,0.157321,35.354,-460.147204,-460.137443,-460.136499,-460.182143,9
104773,C1C(N1C=O)(CO)CO,3.4659,69.57,-0.2529,-0.0034,0.2495,0.146435,33.874,-476.203747,-476.194389,-476.193444,-476.238144,9
104774,OCC1(CO)NC1C=O,1.1949,70.04,-0.2586,-0.0389,0.2197,0.146369,34.093,-476.190974,-476.181529,-476.180585,-476.225737,9
104775,OCC1(CO)OC1C=O,1.4026,66.61,-0.2672,-0.0519,0.2153,0.133173,33.645,-496.069243,-496.059801,-496.058856,-496.104047,9
104776,CCC1(CC)CC2CC12,0.2308,91.83,-0.2484,0.0809,0.3293,0.228784,38.183,-352.335892,-352.326119,-352.325175,-352.370108,9
104777,CCC1(CC)CC2NC12,1.5503,88.57,-0.2242,0.0806,0.3048,0.217263,37.497,-368.375554,-368.365875,-368.364931,-368.409725,9
104778,CCC1(CC)CC2OC12,1.8083,84.44,-0.2485,0.0758,0.3243,0.204493,36.76,-388.25976,-388.250184,-388.24924,-388.293829,9
104779,CCC1(CC)CN2CC12,1.6956,87.97,-0.2273,0.0718,0.2992,0.21729,37.21,-368.372903,-368.363267,-368.362323,-368.407086,9
104780,CCC1(CC)OC2CC12,1.4661,84.76,-0.231,0.0829,0.3139,0.204412,36.935,-388.258492,-388.248903,-388.247959,-388.292608,9
104781,CCC1(CC2CC12)OC,1.001,85.25,-0.2449,0.0872,0.3321,0.204618,36.755,-388.253916,-388.244338,-388.243394,-388.287897,9
104782,CCC1(CC2NC12)OC,1.6451,81.91,-0.2273,0.0809,0.3082,0.193198,36.012,-404.292947,-404.283482,-404.282538,-404.326864,9
104783,CCC1(CC2OC12)OC,1.3186,77.74,-0.2432,0.0809,0.3242,0.180378,35.306,-424.176534,-424.167136,-424.166192,-424.210451,9
104784,CCC1(CN2CC12)OC,2.3769,81.44,-0.2302,0.0781,0.3083,0.193101,35.769,-404.289913,-404.280488,-404.279544,-404.323815,9
104785,CCC1(CO)CC2CC12,1.482,84.91,-0.2495,0.0725,0.322,0.20533,36.893,-388.25858,-388.248966,-388.248021,-388.293012,9
104786,CCC1(CO)CC2CN12,0.6541,81.21,-0.229,0.0706,0.2996,0.193686,36.113,-404.298941,-404.289454,-404.28851,-404.333074,9
104787,CCC1(CO)CC2NC12,1.4539,81.35,-0.2286,0.0617,0.2904,0.193881,36.194,-404.297825,-404.288324,-404.28738,-404.332113,9
104788,CCC1(CO)CC2OC12,0.9551,77.27,-0.252,0.055,0.307,0.181032,35.496,-424.181531,-424.172104,-424.17116,-424.215757,9
104789,CCC1(CO)CN2CC12,1.7834,81.08,-0.2282,0.0663,0.2945,0.193801,35.931,-404.295594,-404.286103,-404.285159,-404.330029,9
104790,CCC1(CO)OC2CC12,2.3454,77.48,-0.2387,0.0698,0.3085,0.181618,35.065,-424.183885,-424.174779,-424.173835,-424.217604,9
104791,COC1(CO)CC2CC12,2.1628,77.88,-0.2479,0.0778,0.3256,0.181765,34.95,-424.182182,-424.172995,-424.172051,-424.215992,9
104792,COC1(CO)CC2NC12,2.7089,74.63,-0.2351,0.0741,0.3091,0.170104,34.263,-440.217054,-440.20794,-440.206996,-440.25092,9
104793,COC1(CO)CC2OC12,1.4607,70.66,-0.2503,0.0666,0.3168,0.157226,33.574,-460.099882,-460.090828,-460.089883,-460.133796,9
104794,COC1(CO)CN2CC12,2.7694,74.35,-0.2411,0.0622,0.3033,0.170129,34.037,-440.217573,-440.208504,-440.20756,-440.251348,9
104795,OCC1(CO)CC2CC12,3.3194,77.9,-0.2381,0.0576,0.2957,0.182715,34.928,-424.184668,-424.17572,-424.174776,-424.217924,9
104796,OCC1(CO)CC2CN12,2.0773,74.26,-0.236,0.0517,0.2877,0.171068,34.106,-440.223675,-440.214842,-440.213898,-440.256894,9
104797,OCC1(CO)CC2NC12,2.5256,74.67,-0.2319,0.0613,0.2931,0.171216,34.196,-440.224793,-440.215932,-440.214988,-440.258071,9
104798,OCC1(CO)CC2OC12,4.4749,70.65,-0.2455,0.0514,0.2969,0.158438,33.456,-460.106696,-460.09795,-460.097006,-460.13988,9
104799,OCC1(CO)CN2CC12,2.8766,74.1,-0.2295,0.052,0.2815,0.171142,33.973,-440.221139,-440.212298,-440.211353,-440.254445,9
104800,OCC1(CO)OC2CC12,1.7677,70.25,-0.2387,0.0593,0.298,0.15834,33.665,-460.104573,-460.095719,-460.094775,-460.138369,9
104801,CCC1(CC=CC1)CC,0.1374,92.7,-0.2331,0.0321,0.2652,0.22914,38.326,-352.378015,-352.368134,-352.36719,-352.412413,9
104802,CCC1(CN=CO1)CC,1.9298,80.78,-0.244,0.0286,0.2725,0.19384,35.788,-404.379297,-404.369644,-404.3687,-404.413874,9
104803,CCC1(CC=CC1)OC,0.9853,86.04,-0.2365,0.0285,0.265,0.205094,36.845,-388.297068,-388.287362,-388.286418,-388.331441,9
104804,CCC1(CN=CO1)OC,0.8243,74.35,-0.2564,0.0203,0.2767,0.17025,34.056,-440.302926,-440.293648,-440.292704,-440.336994,9
104805,CCC1(CO)CC=CC1,1.5458,85.52,-0.2353,0.0295,0.2648,0.205749,37.03,-388.302832,-388.293177,-388.292233,-388.337068,9
104806,CCC1(CO)CN=CO1,2.2528,74.04,-0.2511,0.0218,0.273,0.171033,34.139,-440.302778,-440.293591,-440.292647,-440.336803,9
104807,COC1(CO)CC=CC1,1.7178,79.4,-0.235,0.0282,0.2632,0.181551,35.679,-424.218749,-424.209207,-424.208263,-424.252922,9
104808,COC1(CO)CN=CO1,1.7661,67.17,-0.2582,0.0139,0.2721,0.147086,32.428,-476.224104,-476.215224,-476.214279,-476.25781,9
104809,C1C=CCC1(CO)CO,3.1304,78.93,-0.2364,0.029,0.2655,0.183168,34.923,-424.230296,-424.221263,-424.220319,-424.263862,9
104810,C1C(OC=N1)(CO)CO,1.4966,67.23,-0.2534,0.0126,0.266,0.148268,31.984,-476.226451,-476.217871,-476.216927,-476.259922,9
104811,CCC1(CCC1=O)CC,2.5391,85.57,-0.2312,-0.0158,0.2154,0.203864,38.09,-388.312474,-388.302137,-388.301193,-388.34812,9
104812,CCC1(CNC1=O)CC,3.3845,82.28,-0.2395,0.0405,0.28,0.193471,37.22,-404.383287,-404.373141,-404.372197,-404.418274,9
104813,CCC1(CC)COC1=N,2.3727,82.6,-0.2607,0.0309,0.2916,0.1934,36.776,-404.359021,-404.349022,-404.348078,-404.394001,9
104814,CCC1(COC1=O)CC,3.9273,77.61,-0.2655,0.0138,0.2793,0.181422,35.753,-424.263787,-424.253902,-424.252958,-424.298781,9
104815,CCC1(C(=O)CN1)CC,2.3894,82.21,-0.2364,-0.0208,0.2156,0.192271,37.548,-404.352572,-404.342312,-404.341367,-404.387877,9
104816,CCC1(C(=O)CO1)CC,1.1424,78.36,-0.2501,-0.0287,0.2214,0.179569,36.642,-424.237338,-424.227243,-424.226299,-424.272387,9
104817,CCC1(CCC1=O)OC,1.9888,79.05,-0.223,-0.0252,0.1977,0.179833,36.64,-424.22755,-424.217448,-424.216504,-424.262627,9
104818,CCC1(CNC1=O)OC,2.5627,75.66,-0.2304,0.0284,0.2587,0.169295,35.809,-440.29812,-440.288122,-440.287178,-440.332993,9
104819,CCC1(CO)CCC1=O,3.1184,78.66,-0.2429,-0.028,0.2149,0.180937,36.271,-424.237934,-424.228093,-424.227148,-424.27291,9
104820,CCC1(CO)CNC1=O,4.0276,75.23,-0.2517,0.0265,0.2783,0.170572,35.341,-440.308555,-440.298901,-440.297956,-440.343118,9
104821,CCC1(CO)COC1=N,1.7527,75.44,-0.267,0.0231,0.2901,0.170309,35.233,-440.284165,-440.27453,-440.273586,-440.318734,9
104822,CCC1(CO)COC1=O,3.2364,70.46,-0.2701,0.0066,0.2766,0.158169,34.329,-460.187876,-460.178319,-460.177375,-460.222503,9
104823,CCC1(CO)NCC1=O,0.9326,75.04,-0.2405,-0.0275,0.213,0.169207,36.001,-440.276632,-440.266635,-440.26569,-440.312082,9
104824,CCC1(CO)OCC1=O,2.3484,71.69,-0.2526,-0.0304,0.2221,0.1567,34.901,-460.159819,-460.150149,-460.149205,-460.194582,9
104825,CCC1(COC1=N)NC,1.5209,79.48,-0.228,0.0268,0.2548,0.182133,36.209,-420.397095,-420.387241,-420.386297,-420.431723,9
104826,CCC1(COC1=N)OC,1.9536,76.1,-0.2628,0.0155,0.2783,0.169187,35.294,-440.27473,-440.264953,-440.264009,-440.309411,9
104827,CCC1(COC1=O)NC,3.2414,74.49,-0.2296,0.0095,0.2391,0.170109,35.222,-440.301511,-440.291775,-440.290831,-440.33612,9
104828,CCC1(COC1=O)OC,3.1212,71.11,-0.2604,-0.0019,0.2586,0.15733,34.227,-460.178539,-460.168947,-460.168003,-460.213055,9
104829,CNC1(CO)COC1=N,3.1896,72.9,-0.2325,0.0146,0.247,0.15868,34.626,-456.317624,-456.308053,-456.307108,-456.35253,9
104830,CNC1(CO)COC1=O,5.0419,67.87,-0.254,0.0004,0.2544,0.146932,33.366,-476.22176,-476.212466,-476.211522,-476.256134,9
104831,COC1(CO)CCC1=O,3.3422,72.04,-0.2467,-0.0357,0.211,0.156373,35.087,-460.147861,-460.138073,-460.137129,-460.183134,9
104832,COC1(CO)CNC1=N,3.6176,73.62,-0.2318,0.0219,0.2538,0.158589,34.8,-456.316216,-456.306722,-456.305778,-456.350364,9
104833,COC1(CO)CNC1=O,4.39,68.87,-0.254,0.0192,0.2732,0.146342,33.92,-476.218081,-476.208639,-476.207695,-476.252492,9
104834,COC1(CO)COC1=N,1.594,68.99,-0.2464,0.0059,0.2523,0.146467,33.422,-476.19682,-476.187588,-476.186644,-476.230875,9
104835,COC1(CO)COC1=O,4.0015,64.33,-0.2716,-0.0058,0.2658,0.134092,32.616,-496.096306,-496.08709,-496.086146,-496.130656,9
104836,C1CC(C1=O)(CO)CO,1.8828,71.22,-0.2481,-0.0328,0.2153,0.157524,35.035,-460.161308,-460.151703,-460.150758,-460.195942,9
104837,C1C(C(=O)N1)(CO)CO,4.9233,68.22,-0.2508,0.0176,0.2684,0.148061,33.048,-476.232286,-476.223391,-476.222447,-476.265786,9
104838,OCC1(CO)COC1=N,3.4392,68.77,-0.2607,0.0126,0.2733,0.148035,32.552,-476.20872,-476.200003,-476.199059,-476.242076,9
104839,C1C(C(=O)O1)(CO)CO,4.0721,63.81,-0.2671,-0.0034,0.2637,0.135701,31.856,-496.110929,-496.102179,-496.101234,-496.144557,9
104840,C1C(=O)C(N1)(CO)CO,1.5973,68.64,-0.2495,-0.0346,0.2149,0.147304,33.216,-476.203243,-476.194208,-476.193264,-476.23728,9
104841,C1C(=O)C(O1)(CO)CO,2.7924,65.13,-0.2632,-0.0463,0.217,0.134139,32.726,-496.079177,-496.070184,-496.06924,-496.113284,9
104842,CC1CCC1(CO)CO,3.1861,81.39,-0.2419,0.0575,0.2994,0.204974,38.396,-425.41108,-425.400926,-425.399982,-425.445739,9
104843,CC1COC1(CO)CO,3.7048,73.95,-0.2442,0.0564,0.3005,0.181712,36.086,-461.337871,-461.328139,-461.327195,-461.372716,9
104844,CC1OCC1(CO)CO,3.5473,74.31,-0.2442,0.0502,0.2944,0.181157,36.643,-461.333974,-461.32397,-461.323026,-461.369065,9
104845,CCC1(CC)CCC1C,0.0834,95.23,-0.2716,0.0764,0.3479,0.251213,41.552,-353.561691,-353.550843,-353.549898,-353.596902,9
104846,CCC1(CC)CCC1O,1.2489,88.26,-0.2511,0.076,0.3271,0.227556,40.456,-389.488416,-389.47773,-389.476785,-389.523543,9
104847,CCC1(CC)COC1C,1.8273,88.01,-0.2387,0.0709,0.3096,0.227328,39.83,-389.486028,-389.475296,-389.474352,-389.521753,9
104848,CCC1(CC)OCC1C,1.6504,88.04,-0.2371,0.0727,0.3098,0.227361,39.929,-389.49021,-389.479497,-389.478552,-389.525785,9
104849,CCC1(CC)OCC1O,2.2468,81.4,-0.2405,0.062,0.3025,0.203456,38.936,-425.414908,-425.404302,-425.403358,-425.45058,9
104850,CCC1(CCC1C)OC,1.0782,88.43,-0.2392,0.0784,0.3176,0.227199,40.067,-389.482679,-389.472026,-389.471082,-389.517713,9
104851,CCC1(CCC1O)OC,1.5015,81.49,-0.2389,0.0723,0.3112,0.203487,38.988,-425.408989,-425.398506,-425.397562,-425.443909,9
104852,CCC1(CO)CCC1C,1.3872,88.46,-0.2606,0.0749,0.3355,0.22772,40.391,-389.481061,-389.470368,-389.469424,-389.516123,9
104853,CCC1(CO)CCC1O,2.0836,81.51,-0.2514,0.0736,0.325,0.204331,39.09,-425.408663,-425.398277,-425.397332,-425.443394,9
104854,CCC1(CO)COC1C,2.5296,81.33,-0.238,0.0678,0.3058,0.203909,38.62,-425.404871,-425.39432,-425.393376,-425.44037,9
104855,CCC1(CO)OCC1C,2.4221,80.89,-0.2436,0.0712,0.3147,0.204526,38.117,-425.414094,-425.403844,-425.402899,-425.449322,9
104856,CCC1(CO)OCC1O,3.3289,74.3,-0.2478,0.0562,0.304,0.180632,37.097,-461.338702,-461.328583,-461.327639,-461.373907,9
104857,CCC1(COC1C)OC,2.143,81.32,-0.2405,0.0717,0.3122,0.203249,38.378,-425.404801,-425.394277,-425.393333,-425.440129,9
104858,COC1(CO)CCC1C,1.5764,81.89,-0.2351,0.0683,0.3034,0.203617,38.862,-425.403173,-425.392635,-425.391691,-425.438296,9
104859,COC1(CO)CCC1O,2.3095,74.77,-0.2417,0.0619,0.3036,0.180451,37.312,-461.331285,-461.321115,-461.320171,-461.366395,9
104860,COC1(CO)COC1C,2.341,74.8,-0.2412,0.0609,0.3022,0.179615,37.235,-461.325634,-461.315205,-461.314261,-461.36107,9
104861,OCC1(CO)CCC1O,3.3475,74.04,-0.242,0.0533,0.2953,0.181569,37.121,-461.337062,-461.32719,-461.326246,-461.371509,9
104862,OCC1(CO)OCC1O,1.1769,66.55,-0.2452,0.0532,0.2985,0.157789,35.304,-497.261756,-497.252096,-497.251152,-497.296737,9
104863,CCC1(CCC=C1)CC,0.1144,93.72,-0.234,0.0274,0.2614,0.229278,38.401,-352.378426,-352.368469,-352.367525,-352.412966,9
104864,CCC1(COC=N1)CC,1.276,81.84,-0.2462,0.0245,0.2706,0.194087,35.717,-404.374755,-404.365066,-404.364122,-404.409695,9
104865,CCC1(C=CCO1)CC,1.3301,86.92,-0.2298,0.0184,0.2481,0.20452,37.208,-388.306341,-388.296399,-388.295455,-388.341165,9
104866,CCC1(CCC=C1)OC,0.9496,87.27,-0.2428,0.0159,0.2586,0.204842,37.024,-388.298167,-388.288252,-388.287308,-388.333058,9
104867,CCC1(CO)CCC=C1,1.3641,86.77,-0.233,0.0307,0.2636,0.205668,37.197,-388.301906,-388.292038,-388.291094,-388.336663,9
104868,CCC1(CO)COC=N1,1.237,74.75,-0.2523,0.0149,0.2672,0.171346,33.989,-440.300674,-440.291491,-440.290547,-440.334826,9
104869,CCC1(CO)OCC=C1,1.7612,79.1,-0.237,0.0139,0.2509,0.18149,35.531,-424.231032,-424.221506,-424.220562,-424.265494,9
104870,CCC1(OC)OCC=C1,2.1377,80.0,-0.2487,0.008,0.2567,0.180853,35.465,-424.232415,-424.222802,-424.221858,-424.266812,9
104871,COC1(CO)CCC=C1,2.0853,79.6,-0.2414,0.0192,0.2606,0.182023,35.281,-424.22116,-424.211743,-424.210799,-424.255487,9
104872,COC1(CO)OCC=C1,3.7832,72.59,-0.2508,-0.0014,0.2494,0.157805,33.802,-460.152809,-460.143629,-460.142685,-460.186784,9
104873,C1CC(C=C1)(CO)CO,2.6941,79.29,-0.2374,0.0115,0.2489,0.183439,34.866,-424.230215,-424.221164,-424.22022,-424.263864,9
104874,C1C(N=CO1)(CO)CO,2.9651,67.82,-0.2496,0.005,0.2546,0.148649,31.692,-476.223906,-476.2154,-476.214456,-476.257307,9
104875,C1C=CC(O1)(CO)CO,1.0238,71.86,-0.2405,0.0112,0.2517,0.158416,33.949,-460.153105,-460.143919,-460.142975,-460.18745,9
104876,CCC1(CCCC1)CC,0.0315,94.43,-0.2925,0.071,0.3634,0.252943,40.032,-353.583822,-353.573295,-353.572351,-353.619439,9
104877,CCC1(CCCO1)CC,1.3531,88.07,-0.238,0.0799,0.3179,0.228752,38.584,-389.51401,-389.50375,-389.502806,-389.5493,9
104878,CCC1(CCOC1)CC,1.4733,87.59,-0.2455,0.0752,0.3206,0.22934,38.154,-389.504496,-389.49437,-389.493426,-389.539799,9
104879,CCC1(COCO1)CC,1.2597,80.56,-0.2505,0.0776,0.3281,0.20515,36.745,-425.437242,-425.427321,-425.426377,-425.472043,9
104880,CCC1(OCCO1)CC,0.8958,81.06,-0.2453,0.0823,0.3276,0.204746,37.005,-425.444383,-425.434391,-425.433446,-425.479356,9
104881,CCC1(CCCC1)OC,0.9795,88.25,-0.2426,0.0819,0.3245,0.229063,38.344,-389.504875,-389.494793,-389.493849,-389.54003,9
104882,CCC1(CCCO1)OC,0.5029,81.08,-0.2563,0.0814,0.3377,0.205239,36.773,-425.441536,-425.431626,-425.430681,-425.476461,9
104883,CCC1(CCOC1)OC,1.8454,81.18,-0.2388,0.076,0.3148,0.204871,36.875,-425.423536,-425.413457,-425.412512,-425.459057,9
104884,CCC1(CCCC1)CO,1.2882,87.62,-0.2628,0.0683,0.3312,0.229512,38.729,-389.507806,-389.497433,-389.496489,-389.543702,9
104885,CCC1(CO)CCCO1,2.6342,80.71,-0.2434,0.0747,0.3182,0.206165,36.621,-425.440495,-425.430877,-425.429933,-425.474797,9
104886,CCC1(CO)CCOC1,1.709,80.74,-0.2465,0.0688,0.3153,0.206074,36.794,-425.429545,-425.419703,-425.418758,-425.464374,9
104887,CCC1(CO)COCO1,2.1155,73.53,-0.2592,0.0787,0.3379,0.182278,35.017,-461.362345,-461.352898,-461.351953,-461.396715,9
104888,CCC1(OCCO1)CO,1.4042,74.36,-0.2433,0.0683,0.3116,0.181178,35.814,-461.362741,-461.352723,-461.351779,-461.398052,9
104889,COC1(CCCC1)CO,1.983,80.89,-0.2488,0.0803,0.3291,0.20628,36.561,-425.428989,-425.419363,-425.418419,-425.463632,9
104890,COC1(CO)CCCO1,3.3058,73.89,-0.2443,0.0738,0.3181,0.182027,35.167,-461.360994,-461.351538,-461.350593,-461.395295,9
104891,COC1(CO)CCOC1,2.9625,73.8,-0.2557,0.0751,0.3308,0.182344,34.973,-461.347777,-461.338345,-461.337401,-461.382325,9
104892,C1CCC(C1)(CO)CO,3.0812,80.92,-0.2463,0.06,0.3063,0.207132,36.46,-425.436561,-425.427125,-425.42618,-425.4709,9
104893,C1CC(OC1)(CO)CO,1.9025,73.61,-0.2417,0.0684,0.3101,0.182557,35.493,-461.362921,-461.35335,-461.352406,-461.397786,9
104894,C1COCC1(CO)CO,3.1866,73.73,-0.2474,0.0559,0.3033,0.18334,34.848,-461.356319,-461.347048,-461.346104,-461.390512,9
104895,C1C(OCO1)(CO)CO,2.1807,66.65,-0.2532,0.071,0.3242,0.159523,32.895,-497.285695,-497.276828,-497.275883,-497.319563,9
104896,C1COC(O1)(CO)CO,1.9421,66.57,-0.2442,0.0611,0.3053,0.158905,33.641,-497.288339,-497.279246,-497.278302,-497.322261,9
104897,CC1(C)CC1(CO)C#C,1.6353,86.05,-0.2462,0.043,0.2892,0.17922,39.414,-387.047119,-387.036639,-387.035695,-387.081918,9
104898,CC1(C)CC1(CO)C#N,3.6311,80.4,-0.2757,0.0265,0.3022,0.168862,37.38,-403.155334,-403.145142,-403.144198,-403.190173,9
104899,CC1(C)NC1(CN)C#N,4.1823,80.85,-0.2444,0.0227,0.2672,0.170024,37.467,-399.318578,-399.308346,-399.307402,-399.353393,9
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104909,CCC1(CC1(C)O)C#C,2.0039,86.13,-0.2351,0.0553,0.2904,0.178382,39.968,-387.047623,-387.037003,-387.036059,-387.082474,9
104910,CCC1(CC1(C)O)C#N,5.345,80.54,-0.2735,0.0376,0.3111,0.168132,37.814,-403.157133,-403.146856,-403.145912,-403.191907,9
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104922,COC1(CC1(C)O)C#N,3.7462,74.03,-0.2633,0.0193,0.2826,0.14409,36.176,-439.071313,-439.061336,-439.060392,-439.105766,9
104923,CC1(C)CC1(CO)C=O,2.959,80.2,-0.2468,-0.0234,0.2234,0.179555,38.123,-424.226472,-424.216171,-424.215227,-424.261199,9
104924,CC1(C)NC1(CO)C=O,2.6512,76.79,-0.2538,-0.0378,0.216,0.168448,36.986,-440.274294,-440.264178,-440.263234,-440.309222,9
104925,CC1(C)OC1(CO)C=O,3.4601,72.97,-0.2524,-0.038,0.2144,0.154826,36.825,-460.15179,-460.141492,-460.140548,-460.187087,9
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104927,CCC1(CC1(C)C)C=O,3.0663,87.71,-0.2429,-0.0155,0.2274,0.202833,39.556,-388.303862,-388.293224,-388.29228,-388.339025,9
104928,CCC1(CC1(C)O)C=O,4.2014,80.34,-0.2399,-0.012,0.2279,0.179039,38.453,-424.230759,-424.220416,-424.219472,-424.265545,9
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104930,CCC1(OC1(C)C)C=O,2.4591,80.22,-0.2514,-0.035,0.2163,0.178162,38.295,-424.233409,-424.222787,-424.221842,-424.269074,9
104931,COC1(CC1(C)C)C=O,2.9778,81.39,-0.2383,-0.0209,0.2174,0.178581,38.075,-424.218537,-424.208138,-424.207194,-424.253329,9
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104945,OCC1(CO1)C#CC#C,1.8149,85.17,-0.2482,-0.0308,0.2174,0.109417,33.344,-420.537272,-420.527985,-420.527041,-420.572059,9
104946,OCC1(CO1)C#CC#N,5.2515,77.57,-0.2851,-0.0575,0.2276,0.099296,31.025,-436.635931,-436.62705,-436.626106,-436.670518,9
104947,CCC1(CC1)C#CC=O,4.2118,90.55,-0.2584,-0.0541,0.2043,0.156889,35.192,-385.864915,-385.854923,-385.853979,-385.900857,9
104948,CCC1(CN1)C#CC=O,4.1751,86.19,-0.2606,-0.0605,0.2001,0.14546,34.286,-401.901436,-401.891566,-401.890621,-401.937494,9
104949,CCC1(CO1)C#CC=O,2.8582,82.08,-0.2709,-0.0693,0.2016,0.132566,33.612,-421.78337,-421.773556,-421.772611,-421.819523,9
104950,COC1(CC1)C#CC=O,3.4196,83.85,-0.2593,-0.0602,0.1991,0.13267,33.65,-421.775844,-421.766129,-421.765185,-421.811448,9
104951,C1CC1(CO)C#CC=O,2.8991,83.46,-0.2655,-0.0616,0.2039,0.133576,33.788,-421.785859,-421.776121,-421.775177,-421.82173,9
104952,OCC1(CN1)C#CC=O,3.4397,79.17,-0.2686,-0.0683,0.2004,0.122174,32.826,-437.822358,-437.812757,-437.811813,-437.858445,9
104953,OCC1(CO1)C#CC=O,3.7828,74.83,-0.272,-0.0706,0.2014,0.109355,32.069,-457.702632,-457.693138,-457.692194,-457.738717,9
104954,CCC1(CC1)C(=O)C#C,2.7816,83.21,-0.2598,-0.0568,0.203,0.1565,35.774,-385.864028,-385.854347,-385.853403,-385.898751,9
104955,CCC1(CC1)C(=O)C#N,4.1489,77.86,-0.2891,-0.0834,0.2057,0.145864,34.007,-401.965492,-401.956068,-401.955123,-402.000183,9
104956,CCC1(CN1)C(=O)C#C,2.6582,79.31,-0.2499,-0.0566,0.1933,0.145181,34.925,-401.902747,-401.893182,-401.892238,-401.937336,9
104957,CCC1(CN1)C(=O)C#N,5.0832,74.05,-0.2739,-0.0835,0.1904,0.134519,33.183,-418.003877,-417.994574,-417.99363,-418.038379,9
104958,CCC1(CO1)C(=O)C#C,2.1027,75.74,-0.2631,-0.0668,0.1963,0.132304,34.207,-421.785015,-421.775493,-421.774549,-421.819745,9
104959,CCC1(CO1)C(=O)C#N,4.021,70.6,-0.2919,-0.095,0.1969,0.121684,32.448,-437.884834,-437.875597,-437.874653,-437.919393,9
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104961,COC1(CC1)C(=O)C#C,2.4154,76.72,-0.2517,-0.0604,0.1913,0.132326,34.288,-421.776814,-421.767361,-421.766417,-421.811227,9
104962,COC1(CC1)C(=O)C#N,4.1512,71.46,-0.2767,-0.0875,0.1893,0.121621,32.572,-437.877706,-437.86849,-437.867546,-437.912103,9
104963,C#CC(=O)C1(CC1)CO,1.9111,76.4,-0.2653,-0.0661,0.1992,0.133316,34.265,-421.786764,-421.777414,-421.77647,-421.821212,9
104964,C1CC1(CO)C(=O)C#N,3.2492,70.94,-0.2834,-0.0909,0.1926,0.122528,32.65,-437.887491,-437.878324,-437.87738,-437.921947,9
104965,OCC1(CN1)C(=O)C#C,3.0915,72.42,-0.2577,-0.0692,0.1886,0.122181,33.099,-437.826505,-437.817395,-437.816451,-437.860731,9
104966,OCC1(CN1)C(=O)C#N,3.9679,67.17,-0.2793,-0.0952,0.1841,0.111406,31.48,-453.926016,-453.91712,-453.916176,-453.960197,9
104967,OCC1(CO1)C(=O)C#C,3.5513,68.41,-0.2657,-0.0702,0.1956,0.109131,32.607,-457.704172,-457.694989,-457.694044,-457.738777,9
104968,OCC1(CO1)C(=O)C#N,4.2528,63.36,-0.2886,-0.0984,0.1903,0.098421,30.897,-473.803465,-473.794553,-473.793608,-473.837905,9
104969,CCC1(CC1)C(=O)C=O,1.6505,77.0,-0.2486,-0.0918,0.1569,0.156712,34.642,-423.03726,-423.027617,-423.026672,-423.072564,9
104970,CCC1(CN1)C(=O)C=O,2.3863,72.76,-0.2412,-0.0859,0.1554,0.144606,34.166,-439.071299,-439.061472,-439.060528,-439.107057,9
104971,CCC1(CO1)C(=O)C=O,1.5547,69.7,-0.2534,-0.095,0.1583,0.13231,33.262,-458.957477,-458.947979,-458.947035,-458.99243,9
104972,COC1(CC1)C(=O)C=O,1.6757,70.73,-0.2439,-0.0886,0.1552,0.132238,33.347,-458.948898,-458.939448,-458.938503,-458.983911,9
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104974,OCC1(CN1)C(=O)C=O,1.5207,66.01,-0.2565,-0.1108,0.1457,0.122614,31.762,-474.998362,-474.989427,-474.988483,-475.032941,9
104975,OCC1(CO1)C(=O)C=O,2.1236,62.02,-0.26,-0.1108,0.1492,0.109052,31.581,-494.873775,-494.864646,-494.863702,-494.908423,9
104976,CC(C)(C)C1(CC1)CO,1.4887,88.04,-0.2509,0.0731,0.3239,0.226766,41.978,-389.476574,-389.465761,-389.464817,-389.511392,9
104977,CC(C)(C)C1(CO)CN1,3.0739,84.07,-0.2425,0.0606,0.3031,0.216045,40.384,-405.525609,-405.515276,-405.514332,-405.559981,9
104978,CC(C)(C)C1(CO)CO1,2.0158,80.45,-0.2594,0.0758,0.3352,0.203393,39.719,-425.410044,-425.399787,-425.398843,-425.444389,9
104979,CC(C)(C1(CC1)CO)O,0.5997,81.0,-0.2565,0.0724,0.3289,0.203053,40.886,-425.409107,-425.398466,-425.397522,-425.443988,9
104980,CC(C)(O)C1(CO)CN1,3.7571,77.42,-0.2418,0.0551,0.2969,0.192326,39.315,-441.460143,-441.449871,-441.448927,-441.494732,9
104981,CC(C)(O)C1(CO)CO1,0.6988,73.46,-0.263,0.0711,0.3341,0.179721,38.451,-461.344226,-461.334181,-461.333237,-461.378577,9
104982,CCC1(CC1)C(C)(C)C,0.1974,94.85,-0.2597,0.0787,0.3384,0.250297,43.186,-353.552375,-353.541429,-353.540485,-353.587358,9
104983,CCC1(CC1)C(C)(C)O,1.4733,87.96,-0.2548,0.0675,0.3223,0.226258,42.265,-389.482359,-389.471414,-389.470469,-389.518074,9
104984,CCC1(CO1)C(C)(C)C,1.6066,87.8,-0.2574,0.0802,0.3376,0.226241,41.578,-389.48384,-389.473001,-389.472057,-389.51921,9
104985,CCC1(CO1)C(C)(C)O,1.8349,80.68,-0.2573,0.0781,0.3354,0.202914,40.039,-425.419834,-425.409428,-425.408484,-425.454455,9
104986,CC(C)(C)C1(CC1)OC,0.9754,88.35,-0.2296,0.0801,0.3097,0.225602,41.943,-389.470328,-389.459358,-389.458413,-389.505937,9
104987,CC(C)(C1(CC1)OC)O,2.1453,81.32,-0.2418,0.0779,0.3196,0.202273,40.539,-425.402316,-425.391766,-425.390822,-425.437202,9
104988,CC(C#C)C1(CO)CC1,1.7909,84.08,-0.2543,0.0551,0.3094,0.179911,38.446,-387.039024,-387.028757,-387.027813,-387.074204,9
104989,CC(C#C)C1(CO)CN1,2.0167,79.93,-0.2498,0.0397,0.2896,0.169398,36.914,-403.084561,-403.074734,-403.07379,-403.119121,9
104990,CC(C#C)C1(CO)CO1,1.5404,76.43,-0.2593,0.0452,0.3045,0.156386,36.304,-422.966479,-422.956723,-422.955778,-423.001144,9
104991,CC(C#N)C1(CO)CC1,3.2198,78.55,-0.2821,0.037,0.319,0.169965,36.151,-403.150192,-403.140395,-403.139451,-403.185071,9
104992,CC(C#N)C1(CO)CN1,1.9657,74.79,-0.2636,0.0207,0.2842,0.159018,34.945,-419.192167,-419.182632,-419.181688,-419.226737,9
104993,CC(C#N)C1(CO)CO1,2.7636,71.38,-0.2787,0.0259,0.3046,0.14607,34.279,-439.074209,-439.064773,-439.063829,-439.108765,9
104994,CCC1(CC1)C(C)C#C,0.6261,90.94,-0.2554,0.0543,0.3097,0.20333,39.759,-351.116727,-351.106263,-351.105319,-351.151935,9
104995,CCC1(CC1)C(C)C#N,3.998,85.62,-0.2818,0.0364,0.3182,0.193078,37.683,-367.226005,-367.215867,-367.214923,-367.261132,9
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104997,CCC1(CC1)C(O)C#C,1.3155,83.85,-0.266,0.0329,0.2989,0.179751,38.487,-387.041409,-387.031152,-387.030208,-387.076608,9
104998,CCC1(CC1)C(O)C#N,3.6542,78.7,-0.2931,0.0136,0.3067,0.169433,36.427,-403.148389,-403.138482,-403.137538,-403.183442,9
104999,CCC1(CN1)C(C)C#N,5.4261,82.21,-0.2537,0.0401,0.2938,0.181822,36.763,-383.266192,-383.256201,-383.255257,-383.301194,9
105000,CCC1(CN1)C(N)C#N,3.3006,78.89,-0.2536,0.0292,0.2828,0.171354,36.094,-399.3109,-399.301159,-399.300215,-399.345569,9
105001,CCC1(CN1)C(O)C#C,1.8232,80.45,-0.2416,0.0341,0.2757,0.168371,37.654,-403.080989,-403.070797,-403.069852,-403.116472,9
105002,CCC1(CN1)C(O)C#N,4.8228,74.94,-0.2726,0.021,0.2936,0.15869,34.92,-419.191714,-419.182242,-419.181298,-419.22624,9
105003,CCC1(CO1)C(C)C#C,1.1758,83.64,-0.2568,0.0486,0.3054,0.179337,38.154,-387.043919,-387.033607,-387.032663,-387.079286,9
105004,CCC1(CO1)C(C)C#N,2.3213,78.58,-0.2806,0.0296,0.3102,0.169121,36.068,-403.152041,-403.142086,-403.141142,-403.187229,9
105005,CCC1(CO1)C(N)C#N,3.4098,75.35,-0.2675,0.0244,0.2919,0.158532,35.408,-419.195307,-419.185644,-419.1847,-419.229919,9
105006,CCC1(CO1)C(O)C#C,1.7031,76.81,-0.2562,0.0259,0.2821,0.155625,36.924,-422.964444,-422.954339,-422.953395,-422.999756,9
105007,CCC1(CO1)C(O)C#N,4.0379,71.78,-0.2802,0.0052,0.2855,0.145312,34.859,-439.070321,-439.060584,-439.05964,-439.105497,9
105008,CNC1(CC1)C(N)C#N,3.4057,79.08,-0.2341,0.0341,0.2682,0.171051,36.607,-399.307212,-399.297287,-399.296343,-399.341959,9
105009,CNC1(CC1)C(O)C#N,2.8593,75.63,-0.2368,0.0104,0.2471,0.157857,36.017,-419.184767,-419.174879,-419.173935,-419.219741,9
105010,COC1(CC1)C(C)C#C,0.6429,84.04,-0.2437,0.0482,0.2919,0.178947,38.453,-387.032112,-387.02171,-387.020766,-387.067354,9
105011,COC1(CC1)C(C)C#N,3.0073,78.91,-0.2647,0.0304,0.2951,0.168746,36.337,-403.141479,-403.131431,-403.130487,-403.176571,9
105012,COC1(CC1)C(N)C#N,3.8892,75.82,-0.2593,0.0299,0.2892,0.158149,35.724,-419.18073,-419.170874,-419.16993,-419.215675,9
105013,COC1(CC1)C(O)C#C,0.6609,77.2,-0.2454,0.0331,0.2785,0.15532,37.178,-422.952748,-422.942526,-422.941581,-422.988229,9
105014,COC1(CC1)C(O)C#N,3.6165,72.18,-0.2676,0.0089,0.2765,0.145046,35.122,-439.05954,-439.049749,-439.048805,-439.094613,9
105015,NC(C#N)C1(CO)CC1,1.2581,75.63,-0.2606,0.0152,0.2757,0.159838,34.91,-419.19591,-419.186578,-419.185634,-419.229963,9
105016,NC(C#N)C1(CO)CN1,4.5655,71.64,-0.2527,0.0184,0.2712,0.147992,34.631,-435.231719,-435.22232,-435.221376,-435.265909,9
105017,NC(C#N)C1(CO)CO1,4.2787,67.78,-0.2573,0.0192,0.2765,0.135365,33.738,-455.114265,-455.104941,-455.103997,-455.14894,9
105018,OCC1(CC1)C(O)C#C,2.3154,76.81,-0.2651,0.0347,0.2998,0.157281,36.367,-422.965891,-422.956314,-422.95537,-422.999978,9
105019,OCC1(CC1)C(O)C#N,6.1957,71.95,-0.2774,0.0237,0.3011,0.146421,34.541,-439.07153,-439.062172,-439.061227,-439.105864,9
105020,OCC1(CN1)C(O)C#C,1.3876,73.26,-0.2624,0.0272,0.2896,0.146114,35.14,-439.010337,-439.001036,-439.000091,-439.044308,9
105021,OCC1(CN1)C(O)C#N,3.9669,68.07,-0.2804,0.0083,0.2887,0.135657,33.135,-455.117202,-455.108229,-455.107285,-455.151004,9
105022,OCC1(CO1)C(O)C#C,0.3399,69.23,-0.2656,0.0233,0.2889,0.133192,34.779,-458.891324,-458.881987,-458.881043,-458.925436,9
105023,OCC1(CO1)C(O)C#N,3.7256,64.67,-0.28,0.0029,0.283,0.122218,33.243,-474.992875,-474.983555,-474.982611,-475.027418,9
105024,CC(C=O)C1(CO)CC1,3.7572,78.73,-0.2469,-0.024,0.2229,0.179733,37.328,-424.214221,-424.203943,-424.202999,-424.25,9
105025,CC(C=O)C1(CO)CN1,2.4162,75.06,-0.2524,-0.0449,0.2075,0.169133,35.831,-440.258677,-440.248858,-440.247914,-440.293987,9
105026,CC(C=O)C1(CO)CO1,1.3294,71.59,-0.2516,-0.0305,0.2211,0.156203,35.301,-460.143597,-460.133733,-460.132789,-460.179182,9
105027,CCC1(CC1)C(C)C=O,2.5946,85.49,-0.2487,-0.026,0.2228,0.203253,38.607,-388.292384,-388.281894,-388.280949,-388.328332,9
105028,CCC1(CC1)C(O)C=O,2.248,78.86,-0.2637,-0.038,0.2257,0.18013,36.725,-424.224876,-424.214947,-424.214003,-424.260036,9
105029,CCC1(CC1)N(C)C=O,3.84,82.93,-0.2372,0.0293,0.2665,0.192782,37.377,-404.365128,-404.354893,-404.353948,-404.400456,9
105030,CCC1(CN1)C(O)C=O,2.5927,75.35,-0.2523,-0.0341,0.2182,0.168974,35.769,-440.266978,-440.257213,-440.256269,-440.302104,9
105031,CCC1(CO1)C(C)C=O,1.9387,78.56,-0.2511,-0.0314,0.2197,0.179025,37.116,-424.219719,-424.209285,-424.20834,-424.256307,9
105032,CCC1(CO1)C(O)C=O,1.2039,71.83,-0.266,-0.0422,0.2238,0.156024,35.139,-460.149385,-460.139636,-460.138692,-460.184718,9
105033,CN(C=O)C1(CC1)CO,2.7372,75.99,-0.241,0.0238,0.2648,0.169386,36.125,-440.28577,-440.275748,-440.274804,-440.320924,9
105034,COC1(CC1)C(C)C=O,3.1436,79.13,-0.2298,-0.0156,0.2142,0.178748,37.38,-424.207369,-424.196873,-424.195929,-424.243855,9
105035,COC1(CC1)C(O)C=O,1.8975,72.07,-0.2513,-0.0351,0.2161,0.155974,35.269,-460.140604,-460.130849,-460.129904,-460.175586,9
105036,OCC1(CC1)C(O)C=O,2.0949,71.47,-0.2533,-0.0422,0.211,0.157895,34.43,-460.14633,-460.13709,-460.136146,-460.180269,9
105037,OCC1(CN1)C(O)C=O,2.8382,68.2,-0.2506,-0.0353,0.2153,0.145533,34.55,-476.190334,-476.180722,-476.179778,-476.225147,9
105038,OCC1(CO1)C(O)C=O,1.0557,64.25,-0.266,-0.0496,0.2164,0.132723,33.717,-496.069562,-496.060108,-496.059164,-496.104491,9
105039,CC1(CC1)C2(CC2)CO,1.4128,85.16,-0.2382,0.0731,0.3112,0.204913,38.048,-388.254989,-388.245316,-388.244372,-388.288949,9
105040,CC1(CC1)C1(CO)CN1,2.9681,81.07,-0.2439,0.0676,0.3115,0.193895,36.648,-404.307876,-404.298431,-404.297487,-404.342034,9
105041,CC1(CC1)C1(CO)CO1,1.8732,77.47,-0.2592,0.0825,0.3417,0.181172,36.029,-424.19297,-424.183591,-424.182647,-424.226836,9
105042,CC1(CN1)C1(CO)CC1,1.8959,81.41,-0.2426,0.0711,0.3137,0.193487,37.182,-404.30516,-404.295437,-404.294493,-404.339616,9
105043,CC1(CN1)C1(CO)CN1,3.8407,77.75,-0.2407,0.0663,0.3071,0.182622,35.685,-420.349276,-420.339958,-420.339014,-420.383754,9
105044,CC1(CN1)C1(CO)CO1,3.1888,74.15,-0.2436,0.0706,0.3142,0.169776,35.204,-440.23336,-440.224044,-440.2231,-440.267364,9
105045,CC1(CO1)C1(CO)CC1,1.7691,77.64,-0.2615,0.0646,0.3261,0.180567,36.553,-424.189189,-424.179539,-424.178595,-424.223522,9
105046,CC1(CO1)C1(CO)CN1,3.4824,74.1,-0.2504,0.0655,0.3159,0.1697,35.146,-440.231808,-440.222466,-440.221522,-440.266459,9
105047,CC1(CO1)C1(CO)CO1,2.6759,70.39,-0.2603,0.0736,0.334,0.156819,34.592,-460.116353,-460.107058,-460.106114,-460.150503,9
105048,CCC1(CC1)C2(CC2)C,0.136,92.02,-0.2395,0.0871,0.3267,0.228459,39.269,-352.330907,-352.32106,-352.320116,-352.365175,9
105049,CCC1(CC1)C1(C)CO1,1.859,84.72,-0.2602,0.0885,0.3487,0.203878,37.907,-388.266133,-388.256171,-388.255227,-388.300964,9
105050,CCC1(CC1)C2(CC2)O,1.3733,85.21,-0.2412,0.0746,0.3158,0.204535,38.199,-388.260289,-388.250611,-388.249667,-388.294547,9
105051,CCC1(CN1)C1(C)CN1,3.1245,84.89,-0.2353,0.0681,0.3035,0.20535,37.741,-384.420874,-384.410927,-384.409983,-384.456205,9
105052,CCC1(CN1)C1(C)CO1,2.3621,81.4,-0.2375,0.0718,0.3093,0.192606,37.014,-404.307309,-404.297403,-404.296459,-404.342643,9
105053,CCC1(CN1)C1(O)CC1,2.3625,81.55,-0.2371,0.0718,0.3089,0.192872,37.533,-404.306963,-404.297134,-404.29619,-404.341799,9
105054,CCC1(CO1)C1(C)CC1,1.6829,84.83,-0.2604,0.0908,0.3513,0.203933,37.882,-388.267887,-388.257943,-388.256999,-388.302594,9
105055,CCC1(CO1)C1(C)CN1,2.4597,81.2,-0.2446,0.0767,0.3213,0.192533,37.092,-404.30553,-404.295673,-404.294729,-404.340354,9
105056,CCC1(CO1)C1(C)CO1,0.1389,77.81,-0.2586,0.0791,0.3377,0.180238,36.122,-424.188964,-424.179403,-424.178459,-424.223503,9
105057,CCC1(CO1)C1(O)CC1,1.5318,77.76,-0.2539,0.0707,0.3245,0.180134,36.812,-424.191818,-424.182112,-424.181168,-424.226275,9
105058,CC1(CC1)C2(CC2)OC,1.0759,85.74,-0.225,0.0859,0.3109,0.203919,37.909,-388.248334,-388.2385,-388.237556,-388.283351,9
105059,COC1(CC1)C1(C)CN1,2.1369,81.82,-0.233,0.0733,0.3063,0.19216,37.283,-404.292136,-404.282245,-404.281301,-404.327183,9
105060,COC1(CC1)C1(C)CO1,1.6384,78.11,-0.2354,0.0824,0.3177,0.179588,36.48,-424.178608,-424.168839,-424.167895,-424.213327,9
105061,COC1(CC1)C2(CC2)O,1.4306,78.41,-0.2355,0.0705,0.306,0.179447,37.249,-424.176566,-424.166624,-424.16568,-424.211522,9
105062,C1CC1(CO)C2(CC2)O,2.3277,78.51,-0.24,0.0672,0.3072,0.180903,37.003,-424.183439,-424.173893,-424.172949,-424.217643,9
105063,OCC1(CN1)C1(O)CC1,1.962,74.53,-0.24,0.0641,0.3041,0.169757,36.093,-440.233271,-440.223751,-440.222807,-440.267381,9
105064,OCC1(CO1)C1(O)CC1,1.2492,70.41,-0.2604,0.0607,0.3211,0.157204,35.013,-460.115922,-460.106721,-460.105776,-460.149792,9
105065,CC1CC1C1(CO)CC1,1.4225,85.5,-0.24,0.0737,0.3137,0.204716,37.961,-388.255641,-388.245625,-388.24468,-388.290723,9
105066,CC1CC1C1(CO)CN1,3.1448,81.81,-0.2418,0.0703,0.3121,0.194529,36.149,-404.303601,-404.29421,-404.293266,-404.338161,9
105067,CC1CC1C1(CO)CO1,2.0993,77.71,-0.2561,0.0732,0.3293,0.181237,35.735,-424.186954,-424.177493,-424.176549,-424.22181,9
105068,OCC1(CC1)N1CC1C,0.8682,82.66,-0.2118,0.068,0.2798,0.192556,37.301,-404.289966,-404.280109,-404.279165,-404.324771,9
105069,CC1NC1C1(CO)CC1,1.299,82.16,-0.2401,0.0735,0.3136,0.193414,37.108,-404.301463,-404.291584,-404.29064,-404.336422,9
105070,CC1NC1C1(CO)CN1,4.0091,78.41,-0.2406,0.0614,0.302,0.182902,35.444,-420.347865,-420.338504,-420.33756,-420.382583,9
105071,CC1NC1C1(CO)CO1,2.5656,74.96,-0.2526,0.0654,0.3181,0.170186,34.758,-440.232692,-440.223452,-440.222508,-440.266777,9
105072,CC1OC1C1(CO)CC1,0.5736,78.34,-0.2481,0.0714,0.3195,0.180434,36.42,-424.185569,-424.175728,-424.174784,-424.220795,9
105073,CC1OC1C1(CO)CN1,3.5458,74.56,-0.2475,0.0634,0.3108,0.169834,34.832,-440.231209,-440.221862,-440.220918,-440.26599,9
105074,CC1OC1C1(CO)CO1,2.5917,70.8,-0.2639,0.0695,0.3334,0.156808,34.349,-460.114435,-460.10508,-460.104136,-460.149271,9
105075,CCC1(CC1)C1CC1C,0.1258,92.32,-0.2415,0.0856,0.3271,0.228305,39.18,-352.33141,-352.321218,-352.320274,-352.366692,9
105076,CCC1(CC1)C1CC1O,1.5227,85.73,-0.2429,0.0732,0.3161,0.204758,37.881,-388.25675,-388.246856,-388.245912,-388.291731,9
105077,CCC1(CC1)C1CN1C,1.414,89.22,-0.2173,0.0854,0.3026,0.21667,38.154,-368.36335,-368.353346,-368.352401,-368.398329,9
105078,CCC1(CC1)C1OC1C,1.8689,85.33,-0.2556,0.0881,0.3437,0.204074,37.608,-388.265594,-388.255564,-388.25462,-388.300796,9
105079,CCC1(CC1)N1CC1C,1.274,89.87,-0.2083,0.0872,0.2955,0.215978,38.567,-368.366774,-368.356669,-368.355725,-368.401981,9
105080,CCC1(CN1)C1CN1C,2.7715,85.7,-0.2195,0.0709,0.2904,0.20514,37.347,-384.406221,-384.396258,-384.395314,-384.441654,9
105081,CCC1(CN1)C1NC1C,0.4775,85.42,-0.2376,0.074,0.3117,0.205515,37.468,-384.420974,-384.410986,-384.410042,-384.45665,9
105082,CCC1(CN1)C1OC1C,3.014,82.38,-0.2386,0.0691,0.3076,0.193024,36.578,-404.305688,-404.295909,-404.294965,-404.340491,9
105083,CCC1(CO1)C1CC1C,1.7893,85.03,-0.2515,0.0813,0.3328,0.204123,37.61,-388.261157,-388.251163,-388.250218,-388.296451,9
105084,CCC1(CO1)C1CC1O,2.6472,77.83,-0.2316,0.0817,0.3133,0.181074,35.905,-424.190706,-424.181322,-424.180377,-424.224885,9
105085,CCC1(CO1)C1CN1C,1.5542,82.04,-0.2216,0.0887,0.3103,0.192656,36.465,-404.296677,-404.286957,-404.286013,-404.331159,9
105086,CCC1(CO1)C1NC1C,2.6496,82.26,-0.2443,0.0715,0.3158,0.193081,36.575,-404.308042,-404.298281,-404.297337,-404.342745,9
105087,CCC1(CO1)C1OC1C,2.1756,78.48,-0.2598,0.0831,0.3429,0.18012,35.909,-424.191924,-424.182183,-424.181239,-424.226831,9
105088,OCC1(CC1)C1CN1C,1.3367,82.16,-0.2224,0.0642,0.2866,0.193291,36.844,-404.287706,-404.277982,-404.277038,-404.322236,9
105089,CN1CC1C1(CO)CN1,1.6253,78.49,-0.2315,0.0705,0.302,0.182327,35.324,-420.335005,-420.325655,-420.324711,-420.369466,9
105090,CN1CC1C1(CO)CO1,1.1774,74.81,-0.2293,0.075,0.3043,0.169758,34.684,-440.221158,-440.211957,-440.211013,-440.254968,9
105091,COC1(CC1)C1CC1C,1.0922,86.27,-0.2225,0.0814,0.3039,0.20405,37.714,-388.248335,-388.238361,-388.237416,-388.283437,9
105092,COC1(CC1)C1CC1O,2.9584,79.12,-0.2192,0.0714,0.2906,0.180694,36.164,-424.17355,-424.164044,-424.163099,-424.208323,9
105093,COC1(CC1)C1CN1C,2.0671,82.93,-0.211,0.0828,0.2938,0.192216,36.747,-404.280124,-404.270234,-404.26929,-404.315531,9
105094,COC1(CC1)C1NC1C,1.8072,83.13,-0.2313,0.0697,0.3011,0.192912,36.82,-404.296371,-404.286616,-404.285672,-404.330845,9
105095,COC1(CC1)C1OC1C,1.1423,79.32,-0.2476,0.0876,0.3353,0.180096,36.098,-424.181113,-424.171424,-424.17048,-424.215584,9
105096,OCC1(CC1)C1CC1O,2.2934,78.7,-0.2431,0.071,0.314,0.181646,36.476,-424.179874,-424.170365,-424.16942,-424.214206,9
105097,OCC1(CN1)C1CC1O,3.065,74.65,-0.2206,0.0585,0.2791,0.1708,34.939,-440.23157,-440.22239,-440.221446,-440.26561,9
105098,OCC1(CO1)C1CC1O,2.2308,70.53,-0.2388,0.0691,0.3079,0.158028,34.25,-460.115005,-460.106046,-460.105102,-460.148771,9
105099,CCC1(CC1)C2CCC2,0.15,92.81,-0.2549,0.0851,0.34,0.229517,37.472,-352.335854,-352.326167,-352.325223,-352.370812,9
105100,CCC1(CC1)C1CCO1,1.7065,85.21,-0.2432,0.0825,0.3257,0.205486,35.795,-388.263085,-388.253524,-388.252579,-388.29818,9
105101,CCC1(CC1)C2COC2,1.7383,84.77,-0.2419,0.0831,0.325,0.205668,35.639,-388.253863,-388.244305,-388.243361,-388.289349,9
105102,CCC1(CN1)C1CCO1,1.5744,81.86,-0.2395,0.0728,0.3122,0.194534,34.811,-404.303259,-404.293899,-404.292955,-404.338098,9
105103,CCC1(CO1)C1CCC1,1.6384,85.09,-0.2585,0.0817,0.3402,0.20553,35.765,-388.266108,-388.256679,-388.255734,-388.300716,9
105104,CCC1(CO1)C1CCO1,2.0212,78.07,-0.2437,0.0774,0.3212,0.181643,34.084,-424.189359,-424.18007,-424.179126,-424.224112,9
105105,CCC1(CO1)C1COC1,2.9474,77.42,-0.2431,0.0698,0.3129,0.181726,33.999,-424.182936,-424.173732,-424.172788,-424.217302,9
105106,COC1(CC1)C2CCC2,1.0788,86.2,-0.2282,0.0822,0.3104,0.205084,36.093,-388.251671,-388.242138,-388.241194,-388.286561,9
105107,COC1(CC1)C1CCO1,1.1477,78.37,-0.2317,0.0765,0.3082,0.181195,34.394,-424.174429,-424.165021,-424.164077,-424.209673,9
105108,COC1(CC1)C2COC2,2.9739,78.42,-0.2352,0.0762,0.3115,0.181371,34.243,-424.169109,-424.159749,-424.158805,-424.204189,9
105109,C1CC(C1)C2(CC2)CO,1.4275,85.99,-0.2489,0.0748,0.3237,0.205951,36.281,-388.259344,-388.249813,-388.248869,-388.294038,9
105110,OCC1(CC1)C1CCO1,2.8236,78.4,-0.2446,0.0673,0.3119,0.18191,34.577,-424.185289,-424.175922,-424.174978,-424.219864,9
105111,C1CC1(CO)C2COC2,0.603,78.07,-0.2451,0.0706,0.3157,0.182267,34.374,-424.177201,-424.167884,-424.16694,-424.212136,9
105112,OCC1(CN1)C1CCC1,2.5919,81.97,-0.2334,0.0642,0.2976,0.194924,35.214,-404.306274,-404.296944,-404.296,-404.340549,9
105113,OCC1(CN1)C1CCO1,0.933,74.5,-0.2417,0.0566,0.2983,0.17116,33.527,-440.227465,-440.21829,-440.217346,-440.262339,9
105114,OCC1(CN1)C1COC1,4.029,74.29,-0.2351,0.0571,0.2922,0.171075,33.425,-440.223009,-440.213836,-440.212892,-440.25749,9
105115,OCC1(CO1)C1CCC1,1.8942,77.84,-0.2607,0.0818,0.3425,0.182703,33.95,-424.19223,-424.183338,-424.182394,-424.226016,9
105116,OCC1(CO1)C1CCO1,2.7024,70.66,-0.2505,0.0683,0.3188,0.158776,32.322,-460.113524,-460.104758,-460.103814,-460.147542,9
105117,OCC1(CO1)C1COC1,1.8224,70.3,-0.2498,0.0678,0.3176,0.158806,32.188,-460.108179,-460.09944,-460.098495,-460.14214,9
105118,CCC1(CC1C#C)C#C,0.464,90.44,-0.2379,0.0242,0.2621,0.1558,37.356,-348.681697,-348.671766,-348.670822,-348.71621,9
105119,CCC1(CC1C#C)C#N,3.7627,84.44,-0.2636,0.0064,0.2701,0.145619,35.145,-364.78908,-364.779504,-364.77856,-364.823519,9
105120,CCC1(CC1C#N)C#C,3.7582,84.39,-0.264,0.005,0.2689,0.145626,35.149,-364.788874,-364.779327,-364.778383,-364.823216,9
105121,CCC1(CC1C#N)C#N,2.5703,78.6,-0.3041,-0.0139,0.2902,0.13531,33.058,-380.894163,-380.884942,-380.883998,-380.928443,9
105122,CCC1(NC1C#C)C#C,1.1696,87.12,-0.2411,0.0133,0.2544,0.144439,36.404,-364.721483,-364.711696,-364.710752,-364.755993,9
105123,CCC1(NC1C#C)C#N,2.6549,81.29,-0.2677,-0.0056,0.2621,0.134152,34.268,-380.826984,-380.817547,-380.816602,-380.861383,9
105124,CCC1(NC1C#N)C#C,4.4436,81.12,-0.2659,-0.0069,0.259,0.134129,34.305,-380.826955,-380.817527,-380.816583,-380.861305,9
105125,CCC1(NC1C#N)C#N,1.5273,75.49,-0.2988,-0.0269,0.2719,0.123715,32.283,-396.930214,-396.921112,-396.920168,-396.964452,9
105126,CCC1(OC1C#C)C#C,1.6683,83.01,-0.2571,0.0017,0.2588,0.131486,35.673,-384.601736,-384.592025,-384.591081,-384.636275,9
105127,CCC1(OC1C#C)C#N,3.911,77.28,-0.2838,-0.0181,0.2657,0.121153,33.603,-400.706016,-400.696645,-400.6957,-400.740419,9
105128,CCC1(OC1C#N)C#C,3.6946,77.19,-0.284,-0.0201,0.2639,0.121124,33.619,-400.705269,-400.69591,-400.694966,-400.739637,9
105129,CCC1(OC1C#N)C#N,1.1441,71.63,-0.3263,-0.0411,0.2852,0.110694,31.642,-416.807061,-416.798021,-416.797077,-416.841301,9
105130,CNC1(CC1C#C)C#N,4.5211,81.25,-0.239,0.0011,0.2401,0.134014,34.655,-380.822106,-380.812632,-380.811688,-380.856398,9
105131,CNC1(CC1C#N)C#C,3.6271,81.26,-0.2351,-0.0001,0.235,0.133941,34.679,-380.821301,-380.811821,-380.810876,-380.855609,9
105132,CNC1(CC1C#N)C#N,3.023,75.47,-0.2553,-0.0195,0.2357,0.123578,32.697,-396.926148,-396.916974,-396.91603,-396.960383,9
105133,COC1(CC1C#C)C#C,1.5674,83.69,-0.2402,0.0209,0.2612,0.131554,35.75,-384.590827,-384.581118,-384.580174,-384.625201,9
105134,COC1(CC1C#C)C#N,3.3943,77.87,-0.2638,0.0022,0.2661,0.121289,33.64,-400.696227,-400.686858,-400.685914,-400.73049,9
105135,COC1(CC1C#N)C#C,5.0117,77.76,-0.2666,0.002,0.2686,0.121339,33.587,-400.697858,-400.68852,-400.687576,-400.73208,9
105136,COC1(CC1C#N)C#N,3.4973,72.15,-0.2984,-0.0179,0.2805,0.110961,31.584,-416.801057,-416.792036,-416.791092,-416.835171,9
105137,NCC1(CC1C#N)C#N,3.1759,75.29,-0.2631,-0.0113,0.2518,0.124505,32.631,-396.93385,-396.924693,-396.923749,-396.968042,9
105138,NCC1(NC1C#C)C#N,3.778,77.81,-0.2488,-0.0035,0.2453,0.123527,33.707,-396.867355,-396.858046,-396.857101,-396.901593,9
105139,NCC1(NC1C#N)C#N,1.6172,72.14,-0.2632,-0.0245,0.2386,0.113092,31.733,-412.970726,-412.961755,-412.960811,-413.004788,9
105140,NCC1(OC1C#C)C#N,4.9926,73.9,-0.256,-0.0165,0.2395,0.110444,33.098,-416.745744,-416.736485,-416.735541,-416.779996,9
105141,NCC1(OC1C#N)C#N,2.0094,68.4,-0.2705,-0.0393,0.2312,0.099967,31.157,-432.846978,-432.838051,-432.837107,-432.881046,9
105142,OCC1(CC1C#C)C#C,1.29,83.33,-0.2451,0.0169,0.262,0.13266,35.795,-384.603021,-384.593408,-384.592464,-384.63738,9
105143,OCC1(CC1C#C)C#N,2.8499,77.42,-0.2674,-0.0009,0.2665,0.12234,33.703,-400.70923,-400.699934,-400.69899,-400.743545,9
105144,OCC1(CC1C#N)C#C,4.308,77.41,-0.2732,-0.002,0.2712,0.122395,33.646,-400.709348,-400.700101,-400.699157,-400.743542,9
105145,OCC1(CC1C#N)C#N,1.664,71.69,-0.2991,-0.0206,0.2785,0.11197,31.658,-416.813511,-416.80456,-416.803616,-416.847652,9
105146,OCC1(NC1C#C)C#C,1.9383,79.9,-0.2462,0.007,0.2532,0.121365,34.779,-400.641902,-400.632473,-400.631529,-400.676253,9
105147,OCC1(NC1C#C)C#N,3.7829,74.13,-0.2705,-0.012,0.2585,0.11102,32.675,-416.746453,-416.737371,-416.736427,-416.780669,9
105148,OCC1(NC1C#N)C#C,4.1008,74.03,-0.2697,-0.0129,0.2568,0.110944,32.758,-416.74648,-416.737385,-416.736441,-416.780664,9
105149,OCC1(NC1C#N)C#N,2.018,68.45,-0.2954,-0.033,0.2624,0.10052,30.74,-432.848761,-432.839996,-432.839051,-432.882825,9
105150,OCC1(OC1C#C)C#C,1.7558,75.9,-0.2603,-0.0047,0.2556,0.108275,34.153,-420.520913,-420.511517,-420.510573,-420.555316,9
105151,OCC1(OC1C#C)C#N,4.5782,70.2,-0.2854,-0.0245,0.2609,0.097883,32.105,-436.624226,-436.615168,-436.614223,-436.658491,9
105152,OCC1(OC1C#N)C#C,2.9111,70.23,-0.2843,-0.0263,0.2579,0.097815,32.158,-436.62357,-436.614505,-436.613561,-436.65781,9
105153,OCC1(OC1C#N)C#N,1.0763,64.7,-0.3091,-0.0474,0.2617,0.087364,30.182,-452.724364,-452.715634,-452.71469,-452.758425,9
105154,CCC1(CC1C#C)C=O,2.479,84.63,-0.2498,-0.0279,0.2219,0.156205,35.916,-385.863581,-385.853837,-385.852893,-385.898117,9
105155,CCC1(CC1C#N)C=O,3.1037,78.38,-0.2724,-0.0525,0.2198,0.145683,33.887,-401.970094,-401.960588,-401.959644,-402.004802,9
105156,CCC1(NC1C#C)C=O,2.0597,81.43,-0.2574,-0.0473,0.2102,0.144852,34.913,-401.904476,-401.89485,-401.893906,-401.939088,9
105157,CCC1(NC1C#N)C=O,3.1743,75.14,-0.2865,-0.0657,0.2208,0.134469,32.893,-418.009087,-417.99979,-417.998846,-418.04358,9
105158,CCC1(OC1C#C)C=O,2.1004,77.09,-0.259,-0.0468,0.2122,0.131676,34.449,-421.782802,-421.773173,-421.772229,-421.817614,9
105159,CCC1(OC1C#N)C=O,1.781,71.31,-0.2795,-0.0655,0.214,0.12125,32.47,-437.885013,-437.875718,-437.874774,-437.919656,9
105160,CNC1(CC1C#N)C=O,2.6346,74.96,-0.2446,-0.0513,0.1933,0.134281,33.347,-418.006456,-417.99706,-417.996116,-418.041094,9
105161,COC1(CC1C#C)C=O,2.6469,78.14,-0.245,-0.0326,0.2123,0.131867,34.439,-421.771923,-421.762365,-421.761421,-421.806335,9
105162,COC1(CC1C#N)C=O,4.3125,72.22,-0.2643,-0.0496,0.2147,0.121561,32.368,-437.877638,-437.868435,-437.867491,-437.911884,9
105163,OCC1(CC1C#C)C=O,2.7606,77.42,-0.2588,-0.04,0.2188,0.133388,34.038,-421.786762,-421.777515,-421.776571,-421.82084,9
105164,OCC1(CC1C#N)C=O,3.6047,71.58,-0.2773,-0.0566,0.2207,0.122972,32.025,-437.891871,-437.882949,-437.882005,-437.925828,9
105165,OCC1(NC1C#C)C=O,1.8504,73.47,-0.2634,-0.0496,0.2138,0.121827,33.332,-437.826015,-437.816779,-437.815835,-437.860226,9
105166,OCC1(NC1C#N)C=O,1.7923,67.45,-0.2813,-0.0673,0.2141,0.111249,31.456,-453.9298,-453.920818,-453.919873,-453.964081,9
105167,OCC1(OC1C#C)C=O,3.0359,69.96,-0.2654,-0.06,0.2054,0.108694,32.685,-457.702758,-457.693643,-457.692699,-457.736888,9
105168,OCC1(OC1C#N)C=O,3.0213,64.29,-0.2822,-0.078,0.2042,0.0982,30.77,-473.803958,-473.795154,-473.79421,-473.837942,9
105169,CC#CC1(CO)CC1C,1.9318,89.09,-0.2339,0.048,0.2819,0.179805,38.58,-387.05781,-387.046871,-387.045927,-387.095115,9
105170,CC#CC1(CO)CC1O,2.3509,81.74,-0.2415,0.0328,0.2743,0.155864,37.561,-422.97954,-422.968723,-422.967779,-423.016984,9
105171,CC#CC1(CO)CN1C,2.209,85.66,-0.225,0.0405,0.2656,0.168125,37.468,-403.089855,-403.079107,-403.078163,-403.127417,9
105172,CC#CC1(CO)NC1C,1.8957,85.55,-0.2394,0.041,0.2803,0.1683,37.736,-403.099052,-403.088239,-403.087295,-403.136504,9
105173,CC#CC1(CO)OC1C,2.1401,81.71,-0.246,0.0288,0.2749,0.155584,37.008,-422.983086,-422.97241,-422.971466,-423.020108,9
105174,CCC1(CC1C)C#CC,0.2412,96.85,-0.222,0.063,0.2851,0.202995,40.151,-351.133037,-351.121742,-351.120798,-351.170506,9
105175,CCC1(CC1O)C#CC,1.3924,89.25,-0.2259,0.0557,0.2816,0.179295,38.925,-387.055801,-387.044784,-387.04384,-387.093622,9
105176,CCC1(CN1C)C#CC,0.9847,93.4,-0.2207,0.0515,0.2723,0.191059,39.172,-367.162524,-367.151443,-367.150498,-367.200586,9
105177,CCC1(NC1C)C#CC,1.6557,93.49,-0.2241,0.0466,0.2706,0.191639,39.316,-367.178142,-367.166945,-367.166001,-367.216103,9
105178,CCC1(OC1C)C#CC,1.8681,89.51,-0.2413,0.0369,0.2782,0.17868,38.657,-387.060285,-387.04917,-387.048226,-387.09809,9
105179,COC1(CC1C)C#CC,1.2018,90.14,-0.2258,0.0469,0.2727,0.178864,38.52,-387.047497,-387.036473,-387.035529,-387.085037,9
105180,COC1(CC1O)C#CC,2.7139,82.52,-0.2296,0.0346,0.2643,0.15548,37.107,-422.969762,-422.959192,-422.958247,-423.006311,9
105181,CC(=O)C1(CO)CC1O,3.9766,73.16,-0.2396,-0.02,0.2196,0.156695,35.916,-460.163344,-460.153744,-460.1528,-460.197495,9
105182,CC1CC1(C[NH3+])C([O-])=O,6.0802,75.76,-0.249,0.0297,0.2787,0.171223,35.167,-440.315248,-440.305852,-440.304908,-440.349385,9
105183,CC1CC1(CO)C(C)=O,3.7788,79.81,-0.2467,-0.02,0.2267,0.18055,37.36,-424.237254,-424.227173,-424.226229,-424.272083,9
105184,CC1CC1(CO)C(N)=O,4.1035,76.64,-0.2375,0.0355,0.273,0.170616,36.592,-440.309783,-440.300088,-440.299144,-440.344039,9
105185,CC1NC1(C[NH3+])C([O-])=O,4.9108,72.46,-0.2522,0.0132,0.2655,0.159973,34.244,-456.360243,-456.350973,-456.350029,-456.394509,9
105186,CC1NC1(CO)C(C)=O,1.9996,76.36,-0.2544,-0.0222,0.2321,0.169097,36.684,-440.284393,-440.274332,-440.273388,-440.319396,9
105187,CC1NC1(CO)C(N)=O,1.587,72.73,-0.2475,0.0147,0.2622,0.159566,35.561,-456.35774,-456.348179,-456.347234,-456.392176,9
105188,CC1OC1(C[NH3+])C([O-])=O,6.0113,68.66,-0.2485,0.007,0.2555,0.146863,33.764,-476.237629,-476.228404,-476.22746,-476.271806,9
105189,CC1OC1(CO)C(C)=O,3.438,72.34,-0.2458,-0.023,0.2229,0.155412,36.45,-460.161328,-460.151029,-460.150085,-460.197078,9
105190,CC1OC1(CO)C(N)=O,2.5347,68.88,-0.2419,0.0099,0.2519,0.14624,35.147,-476.234893,-476.225337,-476.224393,-476.269386,9
105191,CCC1(CC1C)C(C)=O,2.753,87.01,-0.2372,-0.0066,0.2307,0.203193,39.307,-388.312699,-388.302076,-388.301132,-388.348177,9
105192,CCC1(CC1C)C(N)=O,3.3283,83.28,-0.2412,0.033,0.2742,0.193069,38.863,-404.384381,-404.374004,-404.37306,-404.419369,9
105193,CCC1(CC1[NH3+])C([O-])=O,14.3137,78.17,-0.17,-0.0301,0.1398,0.170015,36.035,-440.234476,-440.224654,-440.22371,-440.26917,9
105194,CCC1(CC1O)C(C)=O,2.1007,79.62,-0.2406,-0.0099,0.2308,0.179364,38.19,-424.236284,-424.225866,-424.224922,-424.271557,9
105195,CCC1(CC1O)C(N)=O,2.2877,75.86,-0.2441,0.0295,0.2736,0.169216,37.742,-440.308136,-440.297962,-440.297018,-440.343023,9
105196,CCC1(CN1C)C(C)=O,2.7627,83.74,-0.2288,-0.0131,0.2157,0.191237,38.498,-404.34476,-404.334224,-404.33328,-404.380275,9
105197,CCC1(CN1C)C(N)=O,3.2002,79.48,-0.2286,0.0295,0.258,0.18141,37.707,-420.420922,-420.410818,-420.409874,-420.455557,9
105198,CCC1(NC1C)C(C)=O,2.4999,83.79,-0.242,-0.0173,0.2247,0.191582,38.651,-404.355765,-404.345152,-404.344207,-404.391395,9
105199,CCC1(NC1C)C(N)=O,2.4755,79.46,-0.2406,0.0179,0.2584,0.18146,37.959,-420.424445,-420.41405,-420.413106,-420.460305,9
105200,CCC1(OC1C)C(C)=O,2.0046,79.58,-0.2409,-0.0199,0.221,0.178456,38.089,-424.241529,-424.230816,-424.229872,-424.277653,9
105201,CCC1(OC1C)C(N)=O,2.3152,75.71,-0.2414,0.0209,0.2622,0.168746,37.298,-440.316797,-440.306566,-440.305622,-440.352113,9
105202,CN1CC1(C[NH3+])C([O-])=O,6.9581,72.49,-0.2347,0.0222,0.2569,0.159146,34.374,-456.340962,-456.331738,-456.330794,-456.374887,9
105203,CN1CC1(CO)C(C)=O,2.9832,76.45,-0.2355,-0.026,0.2095,0.168355,36.591,-440.270681,-440.260658,-440.259714,-440.305601,9
105204,CN1CC1(CO)C(N)=O,3.3907,72.68,-0.2385,0.0137,0.2522,0.158606,35.625,-456.346276,-456.336691,-456.335746,-456.38066,9
105205,C[NH2+]C1(CC1C)C([O-])=O,5.3469,75.54,-0.2405,0.0232,0.2637,0.17024,35.622,-440.308127,-440.298464,-440.29752,-440.342783,9
105206,C[NH2+]C1(CC1N)C([O-])=O,4.8296,71.89,-0.2333,0.0206,0.2539,0.159765,35.057,-456.350935,-456.341541,-456.340597,-456.384991,9
105207,C[NH2+]C1(CC1O)C([O-])=O,4.9102,68.23,-0.24,0.0171,0.2572,0.146522,34.563,-476.228321,-476.218932,-476.217988,-476.262406,9
105208,COC1(CC1C)C(C)=O,2.4094,80.4,-0.2336,-0.0112,0.2225,0.178723,37.922,-424.230545,-424.219975,-424.219031,-424.266124,9
105209,COC1(CC1C)C(N)=O,2.8769,76.42,-0.2361,0.0295,0.2655,0.169091,37.092,-440.304366,-440.294294,-440.29335,-440.339062,9
105210,COC1(CC1[NH3+])C([O-])=O,13.0579,70.52,-0.1819,-0.0137,0.1683,0.146311,33.809,-476.159935,-476.150761,-476.149817,-476.19389,9
105211,COC1(CC1O)C(C)=O,2.7065,72.99,-0.2319,-0.0174,0.2145,0.155322,36.639,-460.14903,-460.138876,-460.137932,-460.184099,9
105212,COC1(CC1O)C(N)=O,3.5791,68.85,-0.2342,0.023,0.2572,0.145665,35.837,-476.222745,-476.213083,-476.212139,-476.256863,9
105213,NC(=O)C1(CO)CC1O,5.1004,68.91,-0.2497,0.0189,0.2686,0.147366,34.756,-476.236277,-476.227148,-476.226204,-476.269976,9
105214,[NH3+]C1CC1(CO)C([O-])=O,14.4696,70.41,-0.1934,-0.0391,0.1543,0.147362,33.142,-476.167185,-476.158114,-476.157169,-476.201227,9
105215,[NH3+]CC1(CC1O)C([O-])=O,5.7679,68.34,-0.2501,0.0272,0.2773,0.147788,33.792,-476.240586,-476.231545,-476.230601,-476.274368,9
105216,CC(C)C1(CO)CC1C,1.3358,89.04,-0.2587,0.0739,0.3326,0.227046,41.698,-389.477619,-389.466571,-389.465627,-389.512935,9
105217,CC(C)C1(CO)CC1O,2.5402,81.66,-0.2435,0.0644,0.3079,0.203578,40.271,-425.402463,-425.391822,-425.390878,-425.437386,9
105218,CC(C)C1(CO)CN1C,2.8834,85.51,-0.232,0.0742,0.3061,0.215575,40.162,-405.521033,-405.510349,-405.509405,-405.556226,9
105219,CC(C)C1(CO)NC1C,1.498,85.34,-0.2402,0.0636,0.3038,0.215804,40.746,-405.528103,-405.517208,-405.516264,-405.563498,9
105220,CC(C)C1(CO)OC1C,1.9064,81.39,-0.2534,0.0787,0.3321,0.202869,40.089,-425.41266,-425.401718,-425.400774,-425.448556,9
105221,CC(O)C1(CO)CC1C,2.1735,82.03,-0.2484,0.0603,0.3087,0.203976,39.942,-425.40922,-425.398677,-425.397733,-425.444175,9
105222,CC(O)C1(CO)CC1O,3.2029,74.77,-0.2507,0.0607,0.3114,0.180495,38.502,-461.335454,-461.325257,-461.324313,-461.370236,9
105223,CC(O)C1(CO)CN1C,2.0276,78.3,-0.2344,0.0701,0.3044,0.192642,38.548,-441.449559,-441.439255,-441.438311,-441.484559,9
105224,CC(O)C1(CO)NC1C,1.7796,78.62,-0.2423,0.0603,0.3026,0.192062,39.64,-441.454493,-441.443728,-441.442784,-441.490021,9
105225,CC(O)C1(CO)OC1C,2.2973,74.86,-0.2535,0.0659,0.3194,0.17939,38.752,-461.337975,-461.327442,-461.326498,-461.373151,9
105226,CCC1(CC1C)C(C)C,0.0912,95.78,-0.2532,0.0822,0.3354,0.250227,43.056,-353.557765,-353.546413,-353.545469,-353.593587,9
105227,CCC1(CC1C)C(C)O,1.4747,88.76,-0.2583,0.075,0.3332,0.226583,41.951,-389.486215,-389.475024,-389.47408,-389.522063,9
105228,CCC1(CC1O)C(C)C,1.2933,88.66,-0.2515,0.0775,0.329,0.22648,41.898,-389.482307,-389.471163,-389.470219,-389.518284,9
105229,CCC1(CC1O)C(C)O,1.8012,81.55,-0.2483,0.0695,0.3177,0.203089,40.644,-425.410837,-425.400036,-425.399092,-425.44624,9
105230,CCC1(CN1C)C(C)O,1.9869,85.6,-0.2308,0.0849,0.3156,0.21531,40.459,-405.523215,-405.512443,-405.511498,-405.558688,9
105231,CCC1(NC1C)C(C)O,2.4559,85.72,-0.2314,0.0632,0.2947,0.215436,40.955,-405.532309,-405.521354,-405.52041,-405.567831,9
105232,CCC1(OC1C)C(C)C,1.6959,88.54,-0.2521,0.0791,0.3312,0.226156,41.54,-389.490819,-389.479698,-389.478754,-389.526544,9
105233,CCC1(OC1C)C(C)O,1.9608,81.47,-0.2549,0.0759,0.3308,0.203112,39.827,-425.421713,-425.411049,-425.410105,-425.457094,9
105234,COC1(CC1C)C(C)C,1.036,89.12,-0.2438,0.0839,0.3277,0.2258,41.64,-389.477861,-389.46658,-389.465636,-389.514088,9
105235,COC1(CC1C)C(C)O,0.6252,81.85,-0.2372,0.0725,0.3097,0.202452,40.387,-425.404649,-425.393633,-425.392689,-425.440423,9
105236,COC1(CC1O)C(C)C,2.1692,82.12,-0.2271,0.0701,0.2972,0.202226,40.397,-425.395772,-425.384888,-425.383944,-425.431124,9
105237,COC1(CC1O)C(C)O,2.0481,74.41,-0.226,0.0659,0.2919,0.178989,39.061,-461.325252,-461.31471,-461.313766,-461.360318,9
105238,CC1CC1(CO)C1CC1,1.3717,85.65,-0.2461,0.0728,0.3189,0.204919,37.899,-388.259659,-388.249708,-388.248764,-388.294383,9
105239,CC1CC1(CO)C1CN1,2.253,82.02,-0.244,0.0831,0.3271,0.1942,36.659,-404.301756,-404.292061,-404.291116,-404.336158,9
105240,CC1CC1(CO)C1CO1,2.8849,78.8,-0.257,0.0698,0.3268,0.180637,36.306,-424.183907,-424.174002,-424.173058,-424.218832,9
105241,CC1CC1(CO)N1CC1,2.8671,82.67,-0.2309,0.0811,0.312,0.193265,36.625,-404.295752,-404.2861,-404.285155,-404.330083,9
105242,CC1NC1(CO)C1CC1,3.0137,82.18,-0.2434,0.0647,0.308,0.194078,36.401,-404.309726,-404.300224,-404.299279,-404.343912,9
105243,CC1NC1(CO)C1CN1,1.9842,78.53,-0.2526,0.0581,0.3107,0.182933,35.412,-420.348883,-420.339504,-420.33856,-420.383216,9
105244,CC1NC1(CO)C1CO1,2.5044,75.7,-0.2518,0.0637,0.3154,0.17024,34.861,-440.23111,-440.221758,-440.220814,-440.265289,9
105245,CC1OC1(CO)C1CC1,1.9982,78.5,-0.258,0.0815,0.3395,0.181231,35.9,-424.195623,-424.186132,-424.185187,-424.229788,9
105246,CC1OC1(CO)C1CN1,2.1388,74.75,-0.2484,0.0711,0.3196,0.170175,34.9,-440.234772,-440.225433,-440.224489,-440.268799,9
105247,CC1OC1(CO)C1CO1,2.869,71.44,-0.2642,0.0746,0.3388,0.157179,34.235,-460.11485,-460.105557,-460.104613,-460.148977,9
105248,CCC1(CC1C)C1CC1,0.0722,92.79,-0.2507,0.094,0.3447,0.228035,39.364,-352.336909,-352.32654,-352.325596,-352.372429,9
105249,CCC1(CC1C)C1CO1,1.6364,85.76,-0.2545,0.0844,0.3389,0.204036,37.606,-388.263166,-388.253062,-388.252118,-388.29817,9
105250,CCC1(CC1C)N1CC1,1.0627,90.21,-0.2219,0.0844,0.3063,0.215999,38.523,-368.368258,-368.358168,-368.357224,-368.402981,9
105251,CCC1(CC1O)C1CC1,1.2541,85.62,-0.2456,0.0819,0.3275,0.204447,38.108,-388.260526,-388.250461,-388.249517,-388.295869,9
105252,CCC1(CC1O)C1CN1,2.1129,81.92,-0.2374,0.074,0.3114,0.193393,37.085,-404.300797,-404.290948,-404.290004,-404.335678,9
105253,CCC1(CC1O)C1CO1,1.2463,78.32,-0.255,0.0779,0.3329,0.180453,36.359,-424.186521,-424.176746,-424.175802,-424.221145,9
105254,CCC1(CC1O)N1CC1,0.5287,82.89,-0.2231,0.0803,0.3034,0.192579,37.246,-404.29189,-404.282117,-404.281172,-404.326206,9
105255,CCC1(CN1C)C1CC1,1.2085,89.84,-0.2209,0.09,0.3109,0.216214,38.362,-368.373467,-368.363275,-368.36233,-368.408751,9
105256,CCC1(CN1C)C1CO1,1.7094,82.99,-0.2291,0.0815,0.3105,0.192363,36.639,-404.293312,-404.283398,-404.282454,-404.328587,9
105257,CCC1(NC1C)C1CN1,1.594,86.38,-0.2345,0.0736,0.3081,0.20602,37.4,-384.420266,-384.410369,-384.409425,-384.454954,9
105258,CCC1(NC1C)C1CO1,1.7079,82.44,-0.246,0.0746,0.3207,0.192743,36.787,-404.303888,-404.293838,-404.292894,-404.339397,9
105259,CCC1(OC1C)C1CC1,1.7324,85.66,-0.2569,0.0842,0.3411,0.204015,37.762,-388.271376,-388.261289,-388.260345,-388.306456,9
105260,CCC1(OC1C)C1CN1,2.2583,81.82,-0.2398,0.0767,0.3165,0.19302,36.694,-404.312457,-404.302527,-404.301583,-404.347477,9
105261,CCC1(OC1C)C1CO1,2.171,78.59,-0.2543,0.0758,0.3301,0.179981,36.059,-424.192272,-424.182432,-424.181488,-424.22706,9
105262,CN1CC1(CO)C1CC1,1.4329,83.02,-0.2167,0.0698,0.2865,0.19336,36.916,-404.290507,-404.280842,-404.279897,-404.324716,9
105263,CN1CC1(CO)C1CN1,1.8804,78.72,-0.2263,0.0644,0.2907,0.182436,35.71,-420.337991,-420.328488,-420.327544,-420.372035,9
105264,CN1CC1(CO)C1CO1,1.0416,75.33,-0.2258,0.0664,0.2922,0.169199,35.248,-440.213995,-440.204397,-440.203453,-440.248731,9
105265,COC1(CC1C)C1CC1,1.0304,86.12,-0.2395,0.0905,0.33,0.203983,37.741,-388.254191,-388.24408,-388.243136,-388.289373,9
105266,COC1(CC1C)C1CN1,1.3857,82.4,-0.2399,0.0843,0.3242,0.1929,36.703,-404.294458,-404.284484,-404.28354,-404.329784,9
105267,COC1(CC1C)C1CO1,1.8241,79.01,-0.2482,0.0854,0.3336,0.180083,36.004,-424.178428,-424.168597,-424.167653,-424.213088,9
105268,COC1(CC1O)C1CC1,2.2248,79.58,-0.2241,0.0717,0.2958,0.180501,36.438,-424.170398,-424.160751,-424.159807,-424.204775,9
105269,COC1(CC1O)C1CN1,1.6176,74.68,-0.234,0.0662,0.3002,0.169645,35.209,-440.213867,-440.204407,-440.203462,-440.248663,9
105270,COC1(CC1O)C1CO1,3.5237,71.4,-0.2383,0.0685,0.3068,0.156524,34.644,-460.100412,-460.090966,-460.090022,-460.134748,9
105271,OCC1(CC1O)C1CC1,2.3742,78.32,-0.2486,0.0649,0.3134,0.182079,35.864,-424.186831,-424.17757,-424.176625,-424.220819,9
105272,OCC1(CC1O)C1CN1,1.9408,74.73,-0.2415,0.0596,0.3011,0.170792,34.92,-440.226844,-440.217696,-440.216752,-440.260878,9
105273,OCC1(CC1O)C1CO1,1.7321,71.55,-0.2544,0.0714,0.3258,0.157047,35.036,-460.107198,-460.097603,-460.096659,-460.141912,9
105274,OCC1(CC1O)N1CC1,3.259,75.05,-0.227,0.054,0.2809,0.169809,35.246,-440.217509,-440.208375,-440.207431,-440.251127,9
105275,CCC1(CC1C=O)C#C,2.9883,85.08,-0.246,-0.0296,0.2164,0.155975,36.112,-385.859238,-385.849362,-385.848417,-385.894169,9
105276,CCC1(CC1C=O)C#N,4.0004,79.11,-0.2667,-0.0459,0.2207,0.145667,34.012,-401.965514,-401.955969,-401.955025,-402.000356,9
105277,CCC1(CN1C=O)C#C,3.3294,80.1,-0.2556,-0.0051,0.2505,0.144582,34.92,-401.91254,-401.902855,-401.901911,-401.947284,9
105278,CCC1(CN1C=O)C#N,2.8508,75.22,-0.2757,-0.0267,0.2489,0.13429,32.874,-418.014435,-418.00514,-418.004196,-418.048821,9
105279,CCC1(NC1C=O)C#C,2.8368,81.4,-0.2473,-0.0389,0.2084,0.14453,35.274,-401.90035,-401.890591,-401.889647,-401.935302,9
105280,CCC1(NC1C=O)C#N,2.5606,75.6,-0.2693,-0.0557,0.2136,0.134101,33.244,-418.004833,-417.995397,-417.994452,-418.039707,9
105281,CCC1(OC1C=O)C#C,2.9994,77.59,-0.2604,-0.0533,0.2072,0.131626,34.4,-421.778045,-421.768422,-421.767477,-421.812683,9
105282,CCC1(OC1C=O)C#N,3.0955,71.77,-0.2812,-0.0686,0.2126,0.12105,32.605,-437.882147,-437.872774,-437.871829,-437.917031,9
105283,CNC1(CC1C=O)C#N,4.4949,75.88,-0.2528,-0.0537,0.1991,0.133875,33.658,-417.99605,-417.986532,-417.985588,-418.031012,9
105284,COC1(CC1C=O)C#C,3.9879,77.94,-0.2451,-0.0265,0.2186,0.13178,34.514,-421.771858,-421.762221,-421.761277,-421.806596,9
105285,COC1(CC1C=O)C#N,4.1365,72.25,-0.2645,-0.0433,0.2212,0.12142,32.493,-437.876087,-437.866773,-437.865829,-437.91071,9
105286,NCC1(CN1C=O)C#N,5.2171,71.56,-0.2633,-0.0224,0.2409,0.123469,32.403,-434.056796,-434.047534,-434.04659,-434.09135,9
105287,OCC1(CC1C=O)C#C,2.4765,78.05,-0.2538,-0.0349,0.2188,0.132804,34.565,-421.780605,-421.771068,-421.770123,-421.815269,9
105288,OCC1(CC1C=O)C#N,4.3425,71.88,-0.2588,-0.0413,0.2175,0.122611,32.632,-437.885309,-437.876121,-437.875177,-437.919616,9
105289,OCC1(CN1C=N)C#N,3.1043,72.34,-0.2683,-0.0141,0.2542,0.123485,32.211,-434.03938,-434.030278,-434.029334,-434.073821,9
105290,OCC1(CN1C=O)C#C,1.938,72.88,-0.261,-0.0131,0.2479,0.121332,33.417,-437.831965,-437.822589,-437.821645,-437.866605,9
105291,OCC1(CN1C=O)C#N,3.9657,67.89,-0.2808,-0.0311,0.2498,0.110912,31.42,-453.934983,-453.925938,-453.924994,-453.969478,9
105292,OCC1(NC1C=O)C#C,2.3439,74.4,-0.2544,-0.0455,0.2089,0.121354,33.691,-437.820256,-437.810836,-437.809892,-437.855107,9
105293,OCC1(NC1C=O)C#N,3.0377,68.66,-0.2766,-0.0621,0.2145,0.11092,31.682,-453.923743,-453.914643,-453.913699,-453.958477,9
105294,OCC1(OC1C=O)C#C,1.1957,70.62,-0.2667,-0.0568,0.21,0.108191,33.095,-457.697854,-457.688484,-457.687539,-457.732679,9
105295,OCC1(OC1C=O)C#N,3.209,64.93,-0.2877,-0.0744,0.2133,0.097738,31.125,-473.799939,-473.79089,-473.789946,-473.834617,9
105296,CCC1(CC1C=O)C=O,2.9792,79.34,-0.2597,-0.0496,0.21,0.156416,34.7,-423.041208,-423.031534,-423.03059,-423.076106,9
105297,CCC1(CN1C=O)C=O,1.0264,74.89,-0.2591,-0.0463,0.2128,0.144827,33.743,-439.091386,-439.081837,-439.080893,-439.126101,9
105298,CCC1(NC1C=O)C=O,2.1387,76.19,-0.2649,-0.06,0.2049,0.144818,33.863,-439.081577,-439.072032,-439.071088,-439.116515,9
105299,CCC1(OC1C=O)C=O,1.9151,71.85,-0.2685,-0.0704,0.198,0.131847,33.18,-458.959041,-458.949515,-458.948571,-458.993925,9
105300,COC1(CC1C=O)C=O,3.6961,72.55,-0.2562,-0.0488,0.2074,0.132095,33.238,-458.953032,-458.943541,-458.942597,-458.987798,9
105301,OCC1(CC1C=O)C=O,2.0922,72.27,-0.2659,-0.0575,0.2084,0.133513,32.851,-458.964651,-458.955479,-458.954535,-458.999043,9
105302,OCC1(CN1C=O)C=O,2.5784,67.85,-0.2618,-0.0575,0.2043,0.121939,31.913,-475.014904,-475.005832,-475.004888,-475.049219,9
105303,OCC1(NC1C=O)C=O,1.7205,66.35,-0.2642,-0.0605,0.2037,0.122264,31.714,-475.003682,-474.994677,-474.993733,-475.037869,9
105304,OCC1(OC1C=O)C=O,0.7684,64.9,-0.2761,-0.0782,0.1979,0.108761,31.608,-494.880569,-494.871523,-494.870579,-494.914988,9
105305,CCC1(CC2CC12)C#C,0.5587,88.05,-0.2472,0.0555,0.3028,0.18129,35.77,-349.894879,-349.885743,-349.884799,-349.928258,9
105306,CCC1(CC2CC12)C#N,3.9353,82.54,-0.2737,0.0373,0.311,0.171135,33.615,-366.004111,-365.995328,-365.994384,-366.037349,9
105307,CCC1(CC2CN12)C#C,1.7486,84.63,-0.2349,0.0399,0.2748,0.169487,34.972,-365.930783,-365.921775,-365.92083,-365.964055,9
105308,CCC1(CC2CN12)C#N,4.7972,79.11,-0.2548,0.0207,0.2754,0.159249,32.871,-382.038551,-382.029876,-382.028931,-382.071729,9
105309,CCC1(CC2NC12)C#C,1.4462,84.73,-0.2328,0.052,0.2848,0.169829,35.016,-365.934724,-365.925704,-365.92476,-365.968067,9
105310,CCC1(CC2NC12)C#N,3.5085,79.29,-0.2495,0.0334,0.2829,0.159653,32.867,-382.043531,-382.034871,-382.033927,-382.07671,9
105311,CCC1(CC2OC12)C#C,1.2697,80.69,-0.2525,0.0439,0.2964,0.156994,34.277,-385.818898,-385.809952,-385.809008,-385.852259,9
105312,CCC1(CC2OC12)C#N,2.5002,75.36,-0.2762,0.0244,0.3005,0.146793,32.145,-401.926647,-401.918063,-401.917118,-401.959836,9
105313,CCC1(CN2CC12)C#N,4.274,78.85,-0.2533,0.0272,0.2805,0.159495,32.667,-382.038729,-382.030082,-382.029138,-382.071935,9
105314,CCC1(NC2CC12)C#N,3.0483,79.41,-0.2366,0.0193,0.2559,0.159432,33.103,-382.03889,-382.030213,-382.029269,-382.072054,9
105315,CCC1(OC2CC12)C#C,1.5883,81.02,-0.2413,0.028,0.2692,0.156899,34.345,-385.812548,-385.803648,-385.802704,-385.845806,9
105316,CCC1(OC2CC12)C#N,4.0504,75.64,-0.2635,0.0088,0.2723,0.146493,32.326,-401.919165,-401.910572,-401.909628,-401.952372,9
105317,CNC1(CC2CC12)C#N,4.4825,79.42,-0.2355,0.0306,0.2661,0.159679,33.066,-382.03965,-382.03097,-382.030026,-382.072777,9
105318,CNC1(CC2NC12)C#N,4.0378,76.18,-0.2328,0.0259,0.2587,0.148336,32.187,-398.080454,-398.071936,-398.070991,-398.113455,9
105319,CNC1(CC2OC12)C#N,3.1067,72.26,-0.2404,0.0163,0.2567,0.135428,31.513,-417.962368,-417.95391,-417.952966,-417.995393,9
105320,CNC1(CN2CC12)C#N,4.6637,75.81,-0.238,0.0185,0.2565,0.147996,32.131,-398.073566,-398.06501,-398.064066,-398.106671,9
105321,COC1(CC2CC12)C#C,0.9845,81.46,-0.2482,0.0376,0.2858,0.157307,34.105,-385.811555,-385.802671,-385.801726,-385.844763,9
105322,COC1(CC2CC12)C#N,3.3967,76.11,-0.2712,0.0193,0.2906,0.146935,32.104,-401.918931,-401.910339,-401.909395,-401.952085,9
105323,COC1(CC2NC12)C#C,1.9206,78.01,-0.2348,0.0345,0.2693,0.145663,33.403,-401.8463,-401.837502,-401.836558,-401.87952,9
105324,COC1(CC2NC12)C#N,2.8325,72.75,-0.2515,0.0158,0.2672,0.135286,31.414,-417.953355,-417.944859,-417.943915,-417.986493,9
105325,COC1(CC2OC12)C#C,2.5047,74.02,-0.2527,0.0262,0.2788,0.132864,32.642,-421.730046,-421.721331,-421.720387,-421.76327,9
105326,COC1(CC2OC12)C#N,2.2799,68.86,-0.2761,0.0063,0.2824,0.122426,30.693,-437.835969,-437.827546,-437.826602,-437.869123,9
105327,COC1(CN2CC12)C#C,1.4877,77.8,-0.2373,0.0265,0.2637,0.14568,33.137,-401.846789,-401.838043,-401.837099,-401.879951,9
105328,COC1(CN2CC12)C#N,3.4776,72.56,-0.2567,0.007,0.2637,0.135254,31.181,-417.952632,-417.944178,-417.943234,-417.985714,9
105329,NCC1(CC2CN12)C#N,4.3133,75.57,-0.2489,0.0176,0.2665,0.148658,32.255,-398.082318,-398.073822,-398.072877,-398.115337,9
105330,NCC1(NC2CC12)C#N,4.1077,75.92,-0.2384,0.0228,0.2612,0.148888,32.462,-398.079686,-398.071168,-398.070224,-398.112689,9
105331,NCC1(OC2CC12)C#N,5.0948,72.22,-0.2494,0.011,0.2604,0.13584,31.772,-417.958971,-417.950519,-417.949575,-417.991969,9
105332,OCC1(CC2CC12)C#C,1.6194,81.01,-0.2468,0.0435,0.2903,0.158225,34.154,-385.818092,-385.809319,-385.808375,-385.851224,9
105333,OCC1(CC2CC12)C#N,3.3437,75.51,-0.2679,0.0266,0.2945,0.147932,32.111,-401.925941,-401.917472,-401.916528,-401.959028,9
105334,OCC1(CC2CN12)C#C,0.9872,77.59,-0.2422,0.0279,0.2701,0.146407,33.344,-401.853085,-401.84444,-401.843496,-401.886126,9
105335,OCC1(CC2CN12)C#N,3.7912,72.05,-0.2611,0.0099,0.271,0.135973,31.409,-417.959438,-417.951063,-417.950119,-417.992453,9
105336,OCC1(CC2NC12)C#C,2.7057,77.48,-0.2333,0.0493,0.2825,0.146474,33.725,-401.854237,-401.845431,-401.844487,-401.887481,9
105337,OCC1(CC2NC12)C#N,4.219,72.4,-0.2509,0.0335,0.2844,0.136035,31.664,-417.962557,-417.954012,-417.953068,-417.995801,9
105338,OCC1(CC2OC12)C#C,2.5321,73.69,-0.2548,0.0328,0.2876,0.133853,32.698,-421.741184,-421.732583,-421.731638,-421.774352,9
105339,OCC1(CC2OC12)C#N,1.8775,68.4,-0.2745,0.0142,0.2887,0.123555,30.664,-437.847719,-437.83944,-437.838495,-437.880776,9
105340,OCC1(CN2CC12)C#C,1.3314,77.29,-0.2365,0.0344,0.2709,0.146686,33.133,-401.853558,-401.844937,-401.843993,-401.886651,9
105341,OCC1(CN2CC12)C#N,3.2752,71.9,-0.255,0.0165,0.2715,0.136265,31.165,-417.960044,-417.951707,-417.950763,-417.993104,9
105342,OCC1(NC2CC12)C#N,4.3867,72.26,-0.2494,0.0121,0.2615,0.136628,31.23,-417.959695,-417.95148,-417.950536,-417.992562,9
105343,OCC1(OC2CC12)C#C,2.636,73.86,-0.2517,0.0198,0.2716,0.133854,32.676,-421.733103,-421.724604,-421.72366,-421.76608,9
105344,OCC1(OC2CC12)C#N,5.0723,68.54,-0.2745,0.0008,0.2753,0.123461,30.672,-437.838598,-437.830415,-437.82947,-437.871454,9
105345,CCC1(CC2CC12)C=O,2.4264,82.28,-0.2449,-0.019,0.2259,0.181388,34.453,-387.072137,-387.06301,-387.062066,-387.106226,9
105346,CCC1(CC2CN12)C=O,2.7803,78.69,-0.2429,-0.0245,0.2184,0.1696,33.672,-403.112607,-403.103614,-403.10267,-403.146505,9
105347,CCC1(CC2NC12)C=O,1.4944,78.95,-0.235,-0.0215,0.2135,0.169912,33.728,-403.111695,-403.102672,-403.101728,-403.1457,9
105348,CCC1(CC2OC12)C=O,2.0096,74.83,-0.251,-0.0283,0.2227,0.15699,33.058,-422.994629,-422.985653,-422.984709,-423.028721,9
105349,CCC1(CN2CC12)C=O,3.3073,78.53,-0.2402,-0.0278,0.2124,0.169743,33.508,-403.107686,-403.098658,-403.097714,-403.141939,9
105350,CCC1(OC2CC12)C=O,1.8592,74.82,-0.2398,-0.0298,0.21,0.156721,33.242,-422.992595,-422.983548,-422.982604,-423.027053,9
105351,CNC1(CN2CC12)C=O,1.3392,75.68,-0.2254,-0.0312,0.1941,0.158744,32.731,-419.149616,-419.140811,-419.139867,-419.183145,9
105352,COC1(CC2CC12)C=O,1.5708,75.91,-0.2429,-0.031,0.2119,0.157303,32.909,-422.991601,-422.982739,-422.981795,-423.025217,9
105353,COC1(CC2NC12)C=O,0.7222,72.4,-0.2388,-0.0352,0.2036,0.145705,32.191,-439.02593,-439.017185,-439.016241,-439.059495,9
105354,COC1(CC2OC12)C=O,0.9945,68.43,-0.2499,-0.0427,0.2073,0.132892,31.474,-458.908896,-458.900235,-458.89929,-458.942439,9
105355,COC1(CN2CC12)C=O,2.8342,72.26,-0.2406,-0.0394,0.2012,0.145633,31.994,-439.025546,-439.016803,-439.015859,-439.059142,9
105356,OCC1(CC2CC12)C=O,3.2425,75.38,-0.2515,-0.0323,0.2192,0.158893,32.449,-422.999848,-422.991382,-422.990437,-423.032874,9
105357,OCC1(CC2CN12)C=O,2.8507,71.59,-0.2475,-0.0401,0.2074,0.146915,31.762,-439.036315,-439.027905,-439.02696100000003,-439.069361,9
105358,OCC1(CC2NC12)C=O,4.2056,72.12,-0.2413,-0.0355,0.2058,0.147351,31.75,-439.037513,-439.029143,-439.028199,-439.070503,9
105359,OCC1(CC2OC12)C=O,3.1133,68.26,-0.2592,-0.0426,0.2166,0.134448,31.063,-458.920434,-458.912127,-458.911183,-458.953448,9
105360,OCC1(CN2CC12)C=O,2.0389,71.74,-0.2472,-0.0406,0.2067,0.147265,31.512,-439.035183,-439.026837,-439.025893,-439.068198,9
105361,OCC1(OC2CC12)C=O,3.8918,68.38,-0.2472,-0.0471,0.2001,0.134128,31.331,-458.913778,-458.905416,-458.904472,-458.946945,9
105362,CCC1(CC1)OC2CC2,1.0095,86.06,-0.2369,0.0823,0.3192,0.203743,37.421,-388.255579,-388.245677,-388.244733,-388.291033,9
105363,CCC1(CC1)CC2CC2,0.2886,92.62,-0.26,0.0877,0.3478,0.228458,38.584,-352.333935,-352.323793,-352.322849,-352.369781,9
105364,CCC1(CC2CC2)CO1,1.583,85.65,-0.256,0.0886,0.3446,0.204618,36.876,-388.262998,-388.253155,-388.252211,-388.298368,9
105365,CCC1(CC1)CC1OC1,1.6887,85.74,-0.2555,0.0822,0.3377,0.204646,36.751,-388.259314,-388.249503,-388.248558,-388.294672,9
105366,CCC1(CC2CO2)CO1,2.4087,78.13,-0.2619,0.0805,0.3424,0.180725,35.103,-424.185242,-424.175652,-424.174708,-424.220495,9
105367,CCC1(CC1)CN2CC2,0.9226,89.88,-0.2308,0.0831,0.3139,0.216808,37.442,-368.371458,-368.36156,-368.360616,-368.406732,9
105368,CCC1(CN2CC2)CO1,1.7618,82.48,-0.2384,0.0807,0.3191,0.192766,35.825,-404.296918,-404.287236,-404.286292,-404.332124,9
105369,COC1(CC1)CC2CC2,0.9696,85.72,-0.2289,0.0833,0.3121,0.204154,37.169,-388.247942,-388.238005,-388.237061,-388.283554,9
105370,COC1(CC2CO2)CC1,1.6849,78.38,-0.2479,0.0776,0.3255,0.180397,35.333,-424.174746,-424.165082,-424.164138,-424.21005,9
105371,COC1(CC1)CN2CC2,1.3426,82.23,-0.2147,0.0835,0.2982,0.192823,36.029,-404.281496,-404.271836,-404.270892,-404.316461,9
105372,C1CC1OC2(CC2)CO,2.0263,78.93,-0.2477,0.0857,0.3335,0.180895,35.75,-424.178905,-424.169496,-424.168552,-424.213366,9
105373,C1CC1CC2(CC2)CO,1.5549,85.75,-0.2523,0.0751,0.3274,0.205026,37.309,-388.257332,-388.247403,-388.246458,-388.292814,9
105374,OCC1(CC2CC2)CN1,2.5011,82.4,-0.2331,0.0658,0.2988,0.194071,36.294,-404.302587,-404.292838,-404.291894,-404.33775,9
105375,OCC1(CC2CC2)CO1,1.8517,78.38,-0.2573,0.0844,0.3417,0.181585,35.154,-424.188157,-424.178764,-424.17782,-424.223137,9
105376,OCC1(CC1)CC1OC1,3.0508,78.83,-0.2493,0.083,0.3324,0.182197,34.783,-424.186361,-424.17725,-424.176306,-424.220229,9
105377,OCC1(CC2CO2)CN1,2.0368,75.01,-0.2498,0.0552,0.305,0.170375,34.31,-440.223441,-440.214139,-440.213195,-440.258066,9
105378,OCC1(CC2CO2)CO1,0.8677,70.99,-0.2669,0.0772,0.3442,0.157638,33.395,-460.110019,-460.100879,-460.099935,-460.144844,9
105379,C1CC1(CN2CC2)CO,3.0432,83.05,-0.2407,0.0749,0.3157,0.194273,35.307,-404.298734,-404.289483,-404.288538,-404.33297,9
105380,OCC1(CN2CC2)CN1,1.8791,79.12,-0.2333,0.0676,0.3009,0.182258,35.234,-420.33706,-420.327478,-420.326534,-420.372046,9
105381,OCC1(CN2CC2)CO1,2.6115,75.16,-0.2444,0.0739,0.3183,0.169968,33.991,-440.221642,-440.212491,-440.211547,-440.256177,9
105382,CC1CC1(CO)CC=O,3.055,79.97,-0.2463,-0.0224,0.2239,0.179908,37.207,-424.219899,-424.209557,-424.208613,-424.255733,9
105383,CC1CC1(CO)NC=O,4.9098,76.75,-0.2478,0.0132,0.261,0.170104,35.681,-440.29736,-440.287724,-440.286779,-440.331882,9
105384,CC1CC1(CO)OC=N,3.6247,78.56,-0.2496,0.0342,0.2838,0.1685,36.722,-440.262046,-440.25183,-440.250886,-440.297427,9
105385,CC1CC1(CO)OC=O,4.6436,73.6,-0.2609,0.017,0.2779,0.156306,35.703,-460.165526,-460.155538,-460.154593,-460.200535,9
105386,CC1NC1(CO)CC=O,3.2838,76.77,-0.2448,-0.0205,0.2243,0.168396,36.53,-440.262826,-440.252625,-440.251681,-440.298298,9
105387,CC1OC1(CO)CC=O,2.2739,72.45,-0.2537,-0.0286,0.2251,0.155543,35.7,-460.14844,-460.138225,-460.137281,-460.185021,9
105388,CCC1(CC1C)NC=O,3.257,83.15,-0.244,0.0304,0.2745,0.192578,37.957,-404.371487,-404.361072,-404.360127,-404.407122,9
105389,CCC1(CC1C)OC=O,4.1477,80.0,-0.2689,0.0063,0.2753,0.17973,36.931,-424.244424,-424.234225,-424.233281,-424.279651,9
105390,CCC1(CC1O)NC=O,2.8692,75.81,-0.2457,0.0244,0.2702,0.169221,36.468,-440.295927,-440.285958,-440.285014,-440.330975,9
105391,CCC1(CC1O)OC=N,3.397,77.8,-0.2556,0.0228,0.2784,0.168246,36.698,-440.263496,-440.253396,-440.252452,-440.298772,9
105392,CCC1(CC1O)OC=O,4.3403,72.9,-0.2667,0.0044,0.2711,0.155964,35.734,-460.166366,-460.15644,-460.155496,-460.201405,9
105393,CCC1(CC=O)CC1C,2.7496,86.44,-0.2437,-0.0199,0.2238,0.202889,38.721,-388.296678,-388.28591,-388.284966,-388.333682,9
105394,CCC1(CC=O)CC1O,3.6102,79.29,-0.2436,-0.0204,0.2233,0.179302,37.498,-424.219716,-424.209302,-424.208358,-424.256004,9
105395,CCC1(CC=O)CN1C,2.8191,83.43,-0.228,-0.0205,0.2075,0.191119,37.797,-404.330584,-404.319982,-404.319038,-404.36728,9
105396,CCC1(CC=O)NC1C,1.4278,83.71,-0.2434,-0.0296,0.2138,0.191361,38.009,-404.338599,-404.327996,-404.327052,-404.374922,9
105397,CCC1(CC=O)OC1C,2.8758,79.79,-0.2454,-0.0226,0.2228,0.178597,37.353,-424.226701,-424.216141,-424.215196,-424.263162,9
105398,CN1CC1(CO)CC=O,4.3306,76.46,-0.2315,-0.0106,0.2209,0.167824,36.409,-440.251708,-440.241437,-440.240493,-440.287567,9
105399,COC1(CC=O)CC1C,2.8323,79.71,-0.2431,-0.0185,0.2245,0.178859,37.172,-424.214067,-424.203607,-424.202663,-424.250229,9
105400,COC1(CC=O)CC1O,1.2236,72.3,-0.2336,-0.0262,0.2074,0.1557,35.647,-460.133845,-460.123925,-460.12298,-460.169149,9
105401,OCC1(CC1O)NC=O,4.7527,68.9,-0.2512,0.0036,0.2547,0.14758,33.295,-476.226058,-476.217306,-476.216362,-476.259358,9
105402,OCC1(CC1O)OC=N,3.0026,70.89,-0.253,0.0231,0.2761,0.145249,35.174,-476.184498,-476.174823,-476.173879,-476.219225,9
105403,OCC1(CC1O)OC=O,4.2305,66.07,-0.265,0.0063,0.2713,0.132823,34.327,-496.08728,-496.077712,-496.076768,-496.121893,9
105404,OCC1(CC=O)CC1O,3.0827,72.09,-0.2389,-0.0278,0.2111,0.156666,35.463,-460.1427,-460.132976,-460.132032,-460.177912,9
105405,CCC1(CCC1)CC=O,2.6912,85.63,-0.2455,-0.0211,0.2244,0.204305,36.97,-388.295617,-388.28561,-388.284666,-388.330993,9
105406,CCC1(CC=O)CCO1,3.295,78.54,-0.244,-0.0229,0.2212,0.180358,35.384,-424.223816,-424.213937,-424.212993,-424.259565,9
105407,CCC1(COC1)CC=O,3.7524,78.71,-0.2495,-0.0226,0.2269,0.180641,35.109,-424.212972,-424.203248,-424.202304,-424.248127,9
105408,CCC1(CCC1)NC=O,3.4617,82.42,-0.2439,0.0313,0.2752,0.193697,36.464,-404.37249,-404.362672,-404.361728,-404.407238,9
105409,CCC1(CCC1)OC=O,4.2026,79.29,-0.2681,0.0086,0.2767,0.180925,35.342,-424.247428,-424.237813,-424.236868,-424.28204,9
105410,CCC1(COC1)NC=O,4.7919,75.57,-0.2407,0.0181,0.2588,0.170403,34.415,-440.28852,-440.279088,-440.278144,-440.322881,9
105411,CCC1(COC1)OC=N,2.2281,77.05,-0.2619,0.017,0.279,0.16962,34.385,-440.259603,-440.250137,-440.249192,-440.294238,9
105412,CCC1(COC1)OC=O,3.6472,72.18,-0.2724,-0.0015,0.2709,0.157296,33.438,-460.161724,-460.152424,-460.15148,-460.196157,9
105413,COC1(CCC1)CC=O,2.8393,78.89,-0.2449,-0.0191,0.2258,0.180119,35.572,-424.21563,-424.205826,-424.204882,-424.250719,9
105414,COC1(COC1)CC=O,1.2683,71.59,-0.2509,-0.0288,0.2221,0.156344,33.725,-460.131384,-460.121741,-460.120797,-460.166768,9
105415,C1CC(C1)(CC=O)CO,3.1168,78.87,-0.2522,-0.0418,0.2104,0.181796,34.941,-424.221653,-424.212297,-424.211353,-424.255912,9
105416,OCC1(CC=O)CCO1,4.0833,72.14,-0.2467,-0.0219,0.2248,0.157037,33.931,-460.14561,-460.136091,-460.135147,-460.180757,9
105417,C1C(CO1)(CC=O)CO,2.5533,71.47,-0.2532,-0.0517,0.2015,0.158017,33.065,-460.139091,-460.129883,-460.128939,-460.173724,9
105418,C1CC(C1)(CO)NC=O,3.1855,75.34,-0.2494,0.0207,0.2701,0.170528,34.982,-440.295823,-440.286345,-440.285401,-440.330265,9
105419,OCC1(CCC1)OC=N,3.4543,77.33,-0.2579,0.0163,0.2742,0.170025,34.706,-440.267809,-440.258414,-440.257469,-440.302337,9
105420,C1CC(C1)(CO)OC=O,3.589,72.44,-0.2668,0.0079,0.2747,0.157684,33.992,-460.170084,-460.160758,-460.159814,-460.204456,9
105421,C1C(CO1)(CO)NC=O,3.2926,68.17,-0.2507,0.0191,0.2699,0.146581,33.22,-476.212048,-476.202661,-476.201717,-476.246828,9
105422,OCC1(COC1)OC=N,2.6667,70.01,-0.2624,0.0048,0.2672,0.146109,32.936,-476.182111,-476.172868,-476.171924,-476.21682,9
105423,C1C(CO1)(CO)OC=O,1.9246,65.24,-0.2705,-0.013,0.2575,0.133818,32.003,-496.083985,-496.074912,-496.073968,-496.118412,9
105424,CCC1(CC1)OC=NC,2.8247,87.15,-0.2458,0.0271,0.2729,0.191415,37.779,-404.336103,-404.325683,-404.324739,-404.37197,9
105425,CN=COC1(CC1)CO,2.9049,80.04,-0.2527,0.0179,0.2706,0.168186,36.284,-440.257595,-440.247496,-440.246552,-440.293267,9
105426,CCC1(CC=CC1)C#C,0.5721,88.93,-0.2411,0.0245,0.2656,0.181599,35.955,-349.938538,-349.929226,-349.928281,-349.972325,9
105427,CCC1(CC=CC1)C#N,3.9637,83.23,-0.2552,0.0094,0.2646,0.171423,33.744,-366.047915,-366.038935,-366.037991,-366.081725,9
105428,CCC1(CN=CN1)C#N,3.9192,76.44,-0.2425,0.0106,0.2532,0.148593,32.387,-398.156561,-398.147809,-398.146865,-398.190023,9
105429,CCC1(CN=CO1)C#C,1.6427,77.68,-0.254,0.0163,0.2702,0.146537,33.104,-401.932352,-401.923432,-401.922487,-401.966174,9
105430,CCC1(CN=CO1)C#N,3.2015,72.51,-0.2743,-0.0034,0.271,0.136059,31.131,-418.037602,-418.028993,-418.028049,-418.071297,9
105431,CNC1(CC=CC1)C#N,4.3669,80.48,-0.2377,0.006,0.2437,0.159951,33.246,-382.082245,-382.073428,-382.072484,-382.115648,9
105432,COC1(CC=CC1)C#C,0.8761,82.38,-0.2419,0.0256,0.2675,0.157293,34.424,-385.853133,-385.843976,-385.843032,-385.887102,9
105433,COC1(CC=CC1)C#N,3.2163,77.16,-0.2578,0.0108,0.2686,0.147046,32.382,-401.960811,-401.952015,-401.95107,-401.994524,9
105434,COC1(CN=CO1)C#C,2.1698,71.16,-0.2619,0.0129,0.2749,0.122548,31.487,-437.852682,-437.84405,-437.843105,-437.886116,9
105435,COC1(CN=CO1)C#N,2.5438,66.18,-0.2843,-0.0065,0.2778,0.112074,29.558,-453.956487,-453.948181,-453.947237,-453.989724,9
105436,NCC1(CN=CN1)C#N,4.3444,72.99,-0.2453,0.0035,0.2488,0.137968,31.761,-414.198684,-414.18998,-414.189035,-414.232305,9
105437,NCC1(CN=CO1)C#N,4.384,69.2,-0.2579,-0.0023,0.2557,0.125333,30.617,-434.078146,-434.069667,-434.068723,-434.111627,9
105438,OCC1(CC=CC1)C#C,1.2893,81.95,-0.2444,0.0213,0.2657,0.158606,34.235,-385.864453,-385.855592,-385.854647,-385.897756,9
105439,OCC1(CC=CC1)C#N,3.212,76.55,-0.2591,0.0075,0.2666,0.1483,32.213,-401.972748,-401.964187,-401.963243,-402.005994,9
105440,OCC1(CN=CN1)C#C,2.2654,74.63,-0.2277,0.0224,0.25,0.1361,32.463,-417.974686,-417.966104,-417.96516,-418.007843,9
105441,OCC1(CN=CN1)C#N,2.4657,69.43,-0.2457,0.0059,0.2516,0.125705,30.511,-434.080843,-434.072561,-434.071616,-434.113902,9
105442,OCC1(CN=CO1)C#C,0.2424,70.6,-0.2594,0.009,0.2684,0.123304,31.552,-437.853299,-437.844753,-437.843809,-437.886758,9
105443,OCC1(CN=CO1)C#N,3.5087,65.53,-0.28,-0.0102,0.2698,0.112906,29.545,-453.957492,-453.949282,-453.948338,-453.990791,9
105444,CCC1(CC=CC1)C=O,2.4814,82.92,-0.2438,-0.0219,0.2219,0.181736,34.501,-387.116682,-387.107425,-387.106481,-387.151267,9
105445,CCC1(CN=CO1)C=O,1.2385,72.26,-0.2555,-0.0391,0.2164,0.146385,32.073,-439.112728,-439.103775,-439.102831,-439.146898,9
105446,COC1(CC=CC1)C=O,1.6052,76.55,-0.2423,-0.0287,0.2137,0.157474,33.108,-423.033148,-423.024093,-423.023149,-423.067427,9
105447,COC1(CN=CO1)C=O,3.1304,65.52,-0.2574,-0.0488,0.2086,0.122463,30.504,-475.028417,-475.019687,-475.018743,-475.062793,9
105448,OCC1(CC=CC1)C=O,2.8777,76.46,-0.2526,-0.0326,0.2201,0.159119,32.553,-423.045958,-423.037372,-423.036428,-423.079254,9
105449,OCC1(CN=CN1)C=O,0.6443,69.47,-0.2374,-0.0443,0.1931,0.136588,30.912,-455.157929,-455.149576,-455.148632,-455.191089,9
105450,OCC1(CN=CO1)C=O,1.8359,65.38,-0.2595,-0.0534,0.2062,0.123817,30.039,-475.036435,-475.028148,-475.027204,-475.069707,9
105451,CCC1(CC1)NCC#N,4.1628,83.71,-0.2386,0.0239,0.2626,0.181549,36.642,-383.261049,-383.250994,-383.25005,-383.296837,9
105452,CCC1(CC1)OCC#C,1.2936,85.35,-0.2515,0.0354,0.2869,0.179055,37.777,-387.032128,-387.021853,-387.020909,-387.067982,9
105453,CCC1(CC1)OCC#N,3.4492,79.1,-0.2698,0.0124,0.2822,0.169028,35.634,-403.138632,-403.128808,-403.127864,-403.174522,9
105454,CCC1(CC1)CCC#C,0.8556,91.98,-0.2538,0.058,0.3118,0.203645,39.142,-351.117696,-351.107227,-351.106283,-351.153634,9
105455,CCC1(CCC#C)CO1,1.8418,84.66,-0.2557,0.0573,0.313,0.179569,37.531,-387.041663,-387.031383,-387.030439,-387.07764,9
105456,CCC1(CC1)CCC#N,4.2925,86.82,-0.2813,0.0382,0.3194,0.193492,36.992,-367.22681,-367.216727,-367.215783,-367.262568,9
105457,CCC1(CCC#N)CN1,5.3548,83.34,-0.2576,0.042,0.2996,0.182326,36.069,-383.268597,-383.258658,-383.257714,-383.304201,9
105458,CCC1(CCC#N)CO1,4.4149,79.49,-0.2783,0.0371,0.3153,0.169391,35.384,-403.150661,-403.140773,-403.139829,-403.186438,9
105459,COC1(CC1)CCC#C,1.2321,85.15,-0.2468,0.0603,0.307,0.179444,37.679,-387.034035,-387.023772,-387.022828,-387.069764,9
105460,COC1(CC1)CCC#N,4.1332,80.1,-0.2654,0.04,0.3054,0.169285,35.534,-403.143253,-403.133381,-403.132437,-403.17876,9
105461,C1CC1(CO)NCC#N,4.9144,76.63,-0.2477,0.0263,0.274,0.158717,34.983,-419.185871,-419.17621,-419.175266,-419.221195,9
105462,C#CCOC1(CC1)CO,2.0096,78.27,-0.2561,0.0263,0.2824,0.155914,36.2,-422.953965,-422.94403,-422.943086,-422.989841,9
105463,C1CC1(CO)OCC#N,3.1778,71.79,-0.2648,0.0123,0.277,0.145774,34.203,-439.05992,-439.050438,-439.049493,-439.094942,9
105464,C#CCCC1(CC1)CO,1.9064,84.85,-0.2555,0.0582,0.3137,0.180438,37.717,-387.04094,-387.030769,-387.029825,-387.076621,9
105465,OCC1(CCC#C)CN1,1.8188,81.43,-0.2475,0.0542,0.3017,0.168904,36.964,-403.080497,-403.070297,-403.069353,-403.116619,9
105466,OCC1(CCC#C)CO1,1.3313,77.5,-0.2632,0.0503,0.3135,0.15671,35.709,-422.968068,-422.958304,-422.95736,-423.003401,9
105467,C1CC1(CCC#N)CO,4.9228,79.73,-0.2789,0.0386,0.3175,0.170254,35.574,-403.149971,-403.140167,-403.139223,-403.185581,9
105468,OCC1(CCC#N)CN1,4.5506,76.36,-0.2625,0.0369,0.2994,0.158739,34.837,-419.189633,-419.179824,-419.17888,-419.225438,9
105469,OCC1(CCC#N)CO1,4.7781,72.32,-0.2773,0.0349,0.3122,0.146252,33.835,-439.074588,-439.065032,-439.064088,-439.110235,9
105470,CC#CC1(CCC1)CO,1.8346,88.32,-0.2438,0.048,0.2918,0.181072,36.914,-387.056494,-387.046205,-387.045261,-387.092791,9
105471,CC#CC1(CO)CCO1,2.4358,81.14,-0.2448,0.0267,0.2716,0.157149,35.114,-422.977793,-422.967716,-422.966772,-423.014523,9
105472,CC#CC1(COC1)CO,3.0098,80.6,-0.2491,0.0375,0.2866,0.157293,35.079,-422.973874,-422.963769,-422.962825,-423.010545,9
105473,CCC1(CCC1)C#CC,0.2071,95.31,-0.2363,0.0579,0.2942,0.204156,38.517,-351.132001,-351.121315,-351.120371,-351.168944,9
105474,CCC1(CCO1)C#CC,1.7093,88.0,-0.2415,0.0355,0.277,0.18012,36.859,-387.055937,-387.045406,-387.044462,-387.092966,9
105475,CCC1(COC1)C#CC,2.0735,87.52,-0.2464,0.0479,0.2943,0.180331,36.671,-387.050576,-387.040039,-387.039095,-387.08885,9
105476,CC#CC1(COC1)NC,1.7562,84.23,-0.225,0.0443,0.2693,0.168945,36.047,-403.085209,-403.074809,-403.073865,-403.12221,9
105477,CC#CC1(CCC1)OC,1.4305,87.95,-0.2411,0.0432,0.2843,0.180101,36.903,-387.04831,-387.03787,-387.036926,-387.085046,9
105478,CC#CC1(COC1)OC,2.7824,80.75,-0.2477,0.0329,0.2807,0.156147,35.125,-422.964265,-422.95392,-422.952976,-423.002017,9
105479,CC(=O)C1(CCC1)CO,2.4723,78.23,-0.2385,-0.0088,0.2297,0.180653,36.468,-424.233008,-424.223064,-424.22212,-424.26818,9
105480,CC(=O)C1(CO)CCO1,2.9163,71.21,-0.2395,-0.0322,0.2073,0.157132,34.268,-460.161287,-460.151787,-460.150843,-460.196183,9
105481,CC(=O)C1(COC1)CO,2.2507,70.94,-0.2493,-0.0198,0.2295,0.156774,34.656,-460.149022,-460.139204,-460.13826,-460.184698,9
105482,CCC1(CCC1)C(=O)C,2.6416,85.35,-0.2355,-0.0074,0.2281,0.203842,37.929,-388.309782,-388.299463,-388.298519,-388.345312,9
105483,CCC1(CCC1)C(=O)N,3.3242,81.61,-0.2384,0.0323,0.2707,0.193524,37.581,-404.381678,-404.371535,-404.37059,-404.41706,9
105484,CCC1(CC[NH2+]1)C([O-])=O,5.0057,74.34,-0.2427,0.0205,0.2632,0.171227,33.897,-440.309582,-440.300387,-440.299443,-440.344021,9
105485,CCC1(CCO1)C(C)=O,2.0956,78.08,-0.2317,-0.0158,0.2159,0.17972,36.386,-424.236738,-424.226552,-424.225608,-424.272845,9
105486,CCC1(CCO1)C(N)=O,2.5448,74.54,-0.2319,0.0314,0.2632,0.170048,35.612,-440.313311,-440.303539,-440.302595,-440.348433,9
105487,CCC1(C[NH2+]C1)C([O-])=O,5.2389,74.42,-0.2554,0.0197,0.2751,0.171803,33.54,-440.304261,-440.295425,-440.294481,-440.337637,9
105488,CCC1(COC1)C(=O)C,2.3349,77.92,-0.2459,-0.0209,0.2249,0.180046,36.063,-424.225305,-424.215187,-424.214243,-424.261215,9
105489,CCC1(COC1)C(=O)N,1.7197,74.3,-0.244,0.0236,0.2676,0.170775,35.102,-440.301226,-440.291863,-440.290919,-440.335248,9
105490,C[NH2+]C1(CCC1)C([O-])=O,4.8059,74.47,-0.2443,0.0185,0.2628,0.17136,34.068,-440.305454,-440.296389,-440.295445,-440.33924,9
105491,CNC1(C[NH2+]C1)C([O-])=O,4.3985,71.12,-0.2307,0.0177,0.2484,0.160744,32.817,-456.342332,-456.333626,-456.332682,-456.37556,9
105492,CC(=O)C1(COC1)NC,3.6877,74.89,-0.2238,-0.023,0.2007,0.16867,35.54,-440.262283,-440.252253,-440.251309,-440.297834,9
105493,CNC1(COC1)C(=O)N,3.744,71.55,-0.2225,0.0128,0.2353,0.158514,35.096,-456.333648,-456.323821,-456.322877,-456.369095,9
105494,C[NH2+]C1(COC1)C([O-])=O,4.6995,67.39,-0.2549,0.0049,0.2598,0.147551,32.266,-476.219802,-476.210857,-476.209913,-476.254076,9
105495,CC(=O)C1(CCC1)OC,1.7568,78.59,-0.2311,-0.0162,0.2149,0.179802,36.44,-424.228004,-424.217964,-424.21702,-424.263057,9
105496,COC1(CCC1)C(=O)N,3.8688,75.23,-0.2338,0.0266,0.2604,0.169321,36.195,-440.294573,-440.284577,-440.283633,-440.330051,9
105497,COC1(C[NH2+]C1)C([O-])=O,4.9996,67.98,-0.248,0.0155,0.2635,0.14777,32.05,-476.217931,-476.209335,-476.208391,-476.25108,9
105498,CC(=O)C1(COC1)OC,2.9978,71.45,-0.2422,-0.0277,0.2145,0.155864,34.651,-460.142172,-460.132239,-460.131294,-460.177703,9
105499,COC1(COC1)C(=O)N,2.0735,67.94,-0.2386,0.02,0.2586,0.146584,33.691,-476.214427,-476.20527,-476.204326,-476.248275,9
105500,C1CC(C1)(CO)C(=O)N,4.1714,75.27,-0.2339,0.0382,0.2721,0.17121,35.428,-440.307683,-440.298311,-440.297366,-440.342035,9
105501,NC(=O)C1(CO)CCO1,2.0942,67.86,-0.2387,0.0146,0.2533,0.147761,33.247,-476.233765,-476.224805,-476.223861,-476.267849,9
105502,C1C(CO1)(CO)C(=O)N,5.013,67.93,-0.2405,0.0271,0.2676,0.147424,33.598,-476.224659,-476.21547,-476.214525,-476.259196,9
105503,[NH3+]CC1(CCC1)C([O-])=O,6.0469,74.51,-0.2454,0.0293,0.2747,0.172208,33.676,-440.311867,-440.302988,-440.302044,-440.345608,9
105504,[NH3+]CC1(CCO1)C([O-])=O,5.7029,67.63,-0.2417,0.012,0.2537,0.148343,31.94,-476.23597,-476.227318,-476.226374,-476.269772,9
105505,[NH3+]CC1(COC1)C([O-])=O,5.9475,67.35,-0.2528,0.0181,0.2709,0.148446,31.816,-476.228332,-476.219639,-476.218695,-476.262265,9
105506,OCC1(CC[NH2+]1)C([O-])=O,4.644,67.34,-0.2517,0.0029,0.2545,0.148757,31.665,-476.237439,-476.228989,-476.228044,-476.270708,9
105507,OCC1(C[NH2+]C1)C([O-])=O,5.0064,67.46,-0.2624,0.0066,0.269,0.149154,31.435,-476.230396,-476.222132,-476.221188,-476.263247,9
105508,CC(C)C1(CCC1)CO,1.4243,88.26,-0.2608,0.0752,0.3361,0.227441,40.418,-389.48212,-389.471414,-389.470469,-389.517348,9
105509,CC(C)C1(CO)CCO1,1.8211,80.61,-0.2495,0.0748,0.3243,0.204507,38.124,-425.415149,-425.405007,-425.404063,-425.449914,9
105510,CC(C)C1(COC1)CO,3.2933,80.93,-0.2347,0.0678,0.3025,0.204088,38.403,-425.400779,-425.390376,-425.389432,-425.435929,9
105511,CC(O)C1(CO)CCC1,2.6212,81.09,-0.2536,0.0689,0.3225,0.204319,38.971,-425.409898,-425.39956,-425.398616,-425.444889,9
105512,CC(O)C1(CO)CCO1,3.4668,73.82,-0.245,0.0592,0.3042,0.181493,36.256,-461.341452,-461.331812,-461.330868,-461.375815,9
105513,CC(O)C1(CO)COC1,2.8182,73.8,-0.244,0.0568,0.3008,0.180471,37.232,-461.3286,-461.318395,-461.31745,-461.363781,9
105514,CCC1(CCC1)C(C)C,0.1196,94.72,-0.2732,0.076,0.3492,0.251572,41.293,-353.556576,-353.545948,-353.545004,-353.591451,9
105515,CCC1(CCC1)C(C)O,1.4686,88.25,-0.2587,0.071,0.3296,0.227849,40.224,-389.487004,-389.476498,-389.475554,-389.521913,9
105516,CCC1(CCO1)C(C)C,1.5113,87.79,-0.2375,0.0699,0.3075,0.227351,39.879,-389.485498,-389.474808,-389.473864,-389.521452,9
105517,CCC1(CCO1)C(C)O,1.8655,81.23,-0.2343,0.0702,0.3044,0.203834,38.671,-425.414375,-425.404014,-425.403069,-425.449342,9
105518,CCC1(COC1)C(C)C,1.9528,87.75,-0.2409,0.0721,0.313,0.227667,39.542,-389.474552,-389.463946,-389.463002,-389.510303,9
105519,CCC1(COC1)C(C)O,2.2871,81.02,-0.2408,0.0663,0.307,0.203949,38.433,-425.403359,-425.392945,-425.392001,-425.438935,9
105520,CN(C)C1(COC1)CO,2.91,77.69,-0.2263,0.0636,0.2899,0.193274,36.657,-441.433072,-441.423203,-441.422258,-441.467764,9
105521,CC(C)C1(CCC1)OC,1.0478,88.27,-0.2405,0.0759,0.3164,0.226826,40.166,-389.478479,-389.467792,-389.466848,-389.51374,9
105522,COC1(CCC1)C(C)O,0.4244,81.08,-0.236,0.0651,0.3011,0.203575,38.878,-425.406215,-425.395874,-425.394929,-425.440939,9
105523,CC(C)C1(COC1)OC,0.9686,81.1,-0.2494,0.067,0.3164,0.203097,38.255,-425.397619,-425.386963,-425.386019,-425.43466,9
105524,COC1(COC1)C(C)O,1.871,74.12,-0.2503,0.0609,0.3112,0.179799,36.973,-461.322694,-461.312477,-461.311533,-461.358204,9
105525,CCC1(CCC1)C2CC2,0.0497,92.21,-0.2607,0.0834,0.3441,0.229292,37.708,-352.333234,-352.323543,-352.322599,-352.368254,9
105526,CCC1(CCC1)C1CO1,1.7316,84.77,-0.2605,0.0806,0.341,0.205331,35.945,-388.261798,-388.252329,-388.251385,-388.296132,9
105527,CCC1(CCO1)C1CC1,1.5583,84.75,-0.2425,0.0845,0.3271,0.205385,36.005,-388.267517,-388.258014,-388.25707,-388.302021,9
105528,CCC1(CCO1)C1CN1,2.6106,80.92,-0.2389,0.0675,0.3064,0.19448,34.909,-404.308967,-404.299676,-404.298732,-404.343134,9
105529,CCC1(CCO1)C1CO1,0.7804,77.84,-0.246,0.0665,0.3125,0.181424,34.341,-424.18512,-424.175793,-424.174849,-424.219942,9
105530,CCC1(COC1)C2CC2,1.954,84.52,-0.2422,0.0773,0.3195,0.205435,35.842,-388.254744,-388.245165,-388.244221,-388.289912,9
105531,CCC1(COC1)C1CO1,1.7483,77.49,-0.249,0.0747,0.3237,0.181777,34.005,-424.177607,-424.168402,-424.167458,-424.212056,9
105532,CCC1(COC1)N2CC2,1.5294,81.62,-0.2322,0.0733,0.3054,0.193451,34.972,-404.290609,-404.281212,-404.280268,-404.325721,9
105533,COC1(CCC1)C2CC2,1.1587,85.83,-0.2405,0.0845,0.325,0.205132,36.155,-388.256098,-388.24654,-388.245595,-388.291464,9
105534,COC1(CCC1)C1CN1,2.7023,81.98,-0.2331,0.079,0.3121,0.194228,35.091,-404.297601,-404.288214,-404.28727,-404.332703,9
105535,COC1(CCC1)C1CO1,1.6106,78.11,-0.2494,0.0765,0.3259,0.180978,34.555,-424.177151,-424.1678,-424.166856,-424.211876,9
105536,COC1(COC1)C2CC2,1.147,78.49,-0.2479,0.0756,0.3235,0.181471,34.278,-424.173287,-424.163917,-424.162973,-424.208396,9
105537,COC1(COC1)C1CN1,2.4762,74.72,-0.2418,0.0662,0.308,0.170511,33.218,-440.213937,-440.204736,-440.203792,-440.248861,9
105538,COC1(COC1)C1CO1,1.898,71.28,-0.2529,0.0673,0.3203,0.157492,32.537,-460.092721,-460.083634,-460.08269,-460.127349,9
105539,C1CC(C1)(CO)C2CC2,1.3687,85.43,-0.2567,0.076,0.3327,0.205776,36.485,-388.257451,-388.247853,-388.246909,-388.292473,9
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105552,CCC1(CNC1=O)C#N,5.3228,73.57,-0.2685,0.0016,0.2701,0.135655,32.639,-418.046734,-418.037608,-418.036664,-418.080749,9
105553,CCC1(COC1=N)C#C,2.224,78.76,-0.2653,0.015,0.2802,0.145926,34.177,-401.914611,-401.905367,-401.904423,-401.948534,9
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105555,CCC1(COC1=O)C#C,3.6838,73.94,-0.2639,-0.0019,0.2621,0.133968,33.129,-421.819376,-421.810264,-421.80932,-421.853284,9
105556,CCC1(COC1=O)C#N,4.3848,68.91,-0.2938,-0.0228,0.271,0.123642,31.083,-437.923767,-437.914996,-437.914052,-437.957517,9
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105558,CCC1(NCC1=O)C#N,3.3277,74.01,-0.2663,-0.0527,0.2136,0.134635,32.811,-418.014787,-418.005602,-418.004657,-418.049066,9
105559,CCC1(OCC1=O)C#C,0.9195,75.71,-0.2519,-0.0387,0.2132,0.132133,33.967,-421.788344,-421.778912,-421.777968,-421.822815,9
105560,CCC1(OCC1=O)C#N,3.7248,70.48,-0.2801,-0.0596,0.2205,0.121747,31.962,-437.892186,-437.883094,-437.882149,-437.926493,9
105561,CNC1(CCC1=O)C#C,2.6907,79.09,-0.2307,-0.0268,0.2039,0.145143,34.951,-401.905295,-401.895759,-401.894815,-401.939638,9
105562,CNC1(CCC1=O)C#N,4.383,73.76,-0.2494,-0.0461,0.2033,0.134806,32.933,-418.01173,-418.002519,-418.001575,-418.045943,9
105563,CNC1(CNC1=N)C#N,4.9854,75.18,-0.2462,0.0036,0.2498,0.136336,33.097,-414.173795,-414.164654,-414.16371,-414.207602,9
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105565,CNC1(COC1=N)C#C,2.518,75.68,-0.2411,0.0066,0.2477,0.134705,33.479,-417.948462,-417.939332,-417.938388,-417.982262,9
105566,CNC1(COC1=N)C#N,3.4446,70.62,-0.2606,-0.0135,0.2471,0.124187,31.568,-434.053746,-434.0449,-434.043956,-434.087476,9
105567,CNC1(COC1=O)C#C,4.1787,70.83,-0.2484,-0.0089,0.2395,0.1227,32.457,-437.852756,-437.843735,-437.842791,-437.886592,9
105568,CNC1(COC1=O)C#N,4.0637,65.85,-0.2679,-0.03,0.2379,0.112197,30.547,-453.956671,-453.947951,-453.947007,-453.990385,9
105569,COC1(CCC1=O)C#C,1.8944,75.57,-0.2303,-0.0368,0.1935,0.13236,34.03,-421.781438,-421.772016,-421.771072,-421.815794,9
105570,COC1(CCC1=O)C#N,3.0091,70.37,-0.2527,-0.0572,0.1955,0.121895,32.081,-437.886294,-437.877163,-437.876219,-437.920603,9
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105573,COC1(CNC1=O)C#C,2.514,72.18,-0.2372,0.004,0.2413,0.121863,33.168,-437.850529,-437.841243,-437.840299,-437.884636,9
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105576,COC1(COC1=O)C#C,3.1679,67.4,-0.259,-0.0194,0.2396,0.109841,31.596,-457.728622,-457.719692,-457.718748,-457.762481,9
105577,COC1(COC1=O)C#N,3.1001,62.44,-0.2826,-0.0417,0.2409,0.099316,29.712,-473.83075,-473.822127,-473.821183,-473.864459,9
105578,[NH3+]CC1(C[N-]C1=O)C#N,5.9218,74.94,-0.2812,-0.0524,0.2288,0.12004,37.75,-434.097035,-434.085107,-434.084163,-434.137322,9
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105583,OCC1(CNC1=O)C#C,4.2092,71.79,-0.2501,0.0123,0.2623,0.123047,32.846,-437.862296,-437.853357,-437.852413,-437.895872,9
105584,OCC1(COC1=N)C#C,2.5853,71.88,-0.2629,0.0056,0.2685,0.123,32.3,-437.837323,-437.828587,-437.827643,-437.870742,9
105585,OCC1(COC1=N)C#N,4.7347,66.86,-0.2886,-0.0147,0.2739,0.112607,30.27,-453.942061,-453.933666,-453.932722,-453.975322,9
105586,OCC1(COC1=O)C#C,3.2258,67.04,-0.2674,-0.0109,0.2565,0.110834,31.476,-457.739975,-457.731268,-457.730324,-457.773527,9
105587,OCC1(COC1=O)C#N,4.4393,62.14,-0.2992,-0.0317,0.2675,0.100409,29.466,-473.84346,-473.835084,-473.83414,-473.876881,9
105588,OCC1(NCC1=O)C#C,2.6592,72.36,-0.2465,-0.0401,0.2063,0.122032,33.031,-437.830469,-437.82136,-437.820416,-437.864734,9
105589,OCC1(NCC1=O)C#N,4.3667,67.16,-0.271,-0.0602,0.2108,0.111636,31.043,-453.934575,-453.925793,-453.924849,-453.968689,9
105590,OCC1(OCC1=O)C#C,1.5138,68.8,-0.2552,-0.0465,0.2087,0.10905,32.312,-457.707989,-457.698979,-457.698035,-457.742091,9
105591,OCC1(OCC1=O)C#N,4.5827,63.6,-0.2821,-0.0674,0.2146,0.098645,30.329,-473.810685,-473.802009,-473.801065,-473.844614,9
105592,CCC1(CCC1=O)C=O,2.1641,76.98,-0.2451,-0.0505,0.1946,0.156573,34.295,-423.049282,-423.039671,-423.038727,-423.084544,9
105593,CCC1(CNC1=O)C=O,3.0586,73.27,-0.2493,-0.0364,0.2129,0.14611,33.507,-439.118197,-439.1087,-439.107756,-439.153079,9
105594,CCC1(COC1=N)C=O,2.1886,73.38,-0.2612,-0.0413,0.2199,0.146111,32.934,-439.093246,-439.084004,-439.08306,-439.127828,9
105595,CCC1(COC1=O)C=O,3.3839,68.64,-0.2673,-0.0516,0.2157,0.134161,31.901,-458.996891,-458.987784,-458.98684,-459.031439,9
105596,CCC1(NCC1=O)C=O,1.1076,73.96,-0.2513,-0.0574,0.1939,0.145349,33.384,-439.092149,-439.082792,-439.081847,-439.126695,9
105597,CCC1(OCC1=O)C=O,2.7164,70.55,-0.2567,-0.0631,0.1936,0.132187,32.827,-458.968082,-458.958714,-458.95777,-459.002779,9
105598,CNC1(CCC1=O)C=O,2.7947,73.71,-0.226,-0.0495,0.1764,0.145111,33.771,-439.08281,-439.073303,-439.072359,-439.11767,9
105599,CNC1(CNC1=O)C=O,3.7353,70.26,-0.2306,-0.0386,0.192,0.134867,32.774,-455.153667,-455.144355,-455.143411,-455.188151,9
105600,CNC1(COC1=N)C=O,1.9844,70.13,-0.2349,-0.0435,0.1915,0.13469,32.359,-455.127807,-455.118639,-455.117695,-455.162184,9
105601,CNC1(COC1=O)C=O,2.6709,65.47,-0.2443,-0.0542,0.1901,0.122725,31.304,-475.031244,-475.022215,-475.021271,-475.065736,9
105602,COC1(CCC1=O)C=O,2.7394,70.67,-0.2327,-0.0537,0.179,0.132415,32.909,-458.958297,-458.948984,-458.948039,-458.992686,9
105603,COC1(CNC1=N)C=O,4.1738,71.55,-0.2377,-0.0322,0.2055,0.134093,32.944,-455.122443,-455.113209,-455.112265,-455.156519,9
105604,COC1(CNC1=O)C=O,3.6571,67.13,-0.2387,-0.0405,0.1981,0.12202,31.955,-475.02837,-475.019208,-475.018263,-475.062584,9
105605,COC1(COC1=N)C=O,1.9734,66.9,-0.2505,-0.0449,0.2056,0.121852,31.534,-475.002779,-474.993767,-474.992822,-475.036903,9
105606,COC1(COC1=O)C=O,2.051,62.28,-0.2559,-0.0564,0.1995,0.10984,30.538,-494.905408,-494.896519,-494.895575,-494.939516,9
105607,OCC1(CCC1=O)C=O,4.6204,70.63,-0.2504,-0.0575,0.193,0.13344,32.446,-458.972078,-458.963,-458.962056,-459.006539,9
105608,OCC1(CNC1=O)C=O,3.4967,66.62,-0.2526,-0.0427,0.21,0.122258,32.437,-475.035808,-475.026368,-475.025424,-475.07085,9
105609,OCC1(COC1=N)C=O,2.7015,66.52,-0.2657,-0.0406,0.2251,0.122534,31.669,-475.014845,-475.005829,-475.004885,-475.049222,9
105610,OCC1(COC1=O)C=O,4.1532,62.06,-0.2703,-0.0567,0.2136,0.110447,30.758,-494.914276,-494.905283,-494.904338,-494.948868,9
105611,OCC1(NCC1=O)C=O,1.3976,66.75,-0.2557,-0.0628,0.1929,0.12276,31.451,-475.01462,-475.005896,-475.004952,-475.048234,9
105612,OCC1(OCC1=O)C=O,2.2943,63.6,-0.2653,-0.0747,0.1906,0.109131,31.122,-494.887499,-494.87861,-494.877666,-494.921722,9
105613,CC1CCC1(CO)C#C,1.505,84.74,-0.2548,0.0417,0.2965,0.180822,37.467,-387.046925,-387.037088,-387.036143,-387.081123,9
105614,CC1CCC1(CO)C#N,3.4177,79.2,-0.2789,0.0242,0.3031,0.170527,35.449,-403.155104,-403.145553,-403.144609,-403.189258,9
105615,CC1CNC1(CN)C#N,4.228,79.44,-0.2415,0.0278,0.2693,0.171863,35.554,-399.31289400000003,-399.303234,-399.30229,-399.347348,9
105616,CC1CNC1(CO)C#N,4.4339,75.82,-0.2564,0.0155,0.2719,0.159433,34.432,-419.192745,-419.183319,-419.182375,-419.227315,9
105617,CC1COC1(CN)C#N,5.4542,75.85,-0.2468,0.0094,0.2562,0.158751,34.87,-419.192451,-419.182782,-419.181838,-419.227164,9
105618,CC1COC1(CO)C#C,2.8117,77.5,-0.2523,0.0181,0.2704,0.156841,35.708,-422.966597,-422.956947,-422.956003,-423.000972,9
105619,CC1COC1(CO)C#N,5.3511,72.13,-0.2735,-0.0011,0.2724,0.146458,33.723,-439.072447,-439.063093,-439.062149,-439.106837,9
105620,CC1NCC1(CO)C#N,2.8954,76.0,-0.2465,0.0205,0.267,0.159152,34.687,-419.195316,-419.185874,-419.18493,-419.229419,9
105621,CC1OCC1(CO)C#C,2.1047,77.46,-0.2507,0.0317,0.2824,0.156851,35.778,-422.968573,-422.958912,-422.957967,-423.002867,9
105622,CC1OCC1(CO)C#N,2.2228,72.19,-0.2678,0.0131,0.2809,0.14649,33.785,-439.074967,-439.065606,-439.064662,-439.109188,9
105623,CCC1(CCC1C)C#C,0.6626,91.84,-0.2503,0.0517,0.302,0.20376,39.169,-351.123226,-351.112972,-351.112027,-351.15775,9
105624,CCC1(CCC1C)C#N,4.0687,86.29,-0.2951,0.0331,0.3282,0.193828,36.908,-367.232655,-367.222811,-367.221867,-367.266951,9
105625,CCC1(CCC1O)C#C,1.6731,84.63,-0.2431,0.0493,0.2924,0.180491,37.782,-387.049609,-387.039688,-387.038744,-387.083878,9
105626,CCC1(CCC1O)C#N,2.8924,79.34,-0.2731,0.0295,0.3026,0.170277,35.628,-403.159522,-403.149941,-403.148997,-403.193701,9
105627,CCC1(CCN1C)C#N,3.2096,83.04,-0.2331,0.0246,0.2576,0.18169,36.144,-383.268492,-383.258633,-383.257689,-383.303006,9
105628,CCC1(COC1C)C#C,1.3285,84.49,-0.2481,0.042,0.2901,0.179892,37.4,-387.045765,-387.035713,-387.034769,-387.080385,9
105629,CCC1(COC1C)C#N,3.0508,79.2,-0.2655,0.022,0.2876,0.169701,35.272,-403.153485,-403.143786,-403.142842,-403.187964,9
105630,CCC1(NCC1C)C#N,3.1318,82.93,-0.2478,0.0245,0.2723,0.182421,36.167,-383.272713,-383.262952,-383.262007,-383.307123,9
105631,CCC1(NCC1N)C#N,3.7872,79.66,-0.2488,0.0242,0.273,0.17147,35.811,-399.316791,-399.30708,-399.306136,-399.351323,9
105632,CCC1(NCC1O)C#N,3.1551,75.98,-0.2571,0.018,0.2751,0.158896,34.803,-419.197595,-419.188123,-419.187179,-419.231961,9
105633,CCC1(OCC1C)C#C,1.8775,84.65,-0.2486,0.0264,0.275,0.17962,37.522,-387.045463,-387.03529,-387.034346,-387.080558,9
105634,CCC1(OCC1C)C#N,4.3908,79.22,-0.2723,0.0082,0.2805,0.169472,35.397,-403.152374,-403.142558,-403.141613,-403.18751,9
105635,CCC1(OCC1N)C#N,5.1704,75.99,-0.2569,0.0084,0.2653,0.158392,35.192,-419.196944,-419.187186,-419.186242,-419.231788,9
105636,CCC1(OCC1O)C#C,2.2804,77.73,-0.2488,0.0232,0.272,0.15614,36.198,-422.97096,-422.961096,-422.960151,-423.005823,9
105637,CCC1(OCC1O)C#N,3.6108,72.49,-0.2743,0.0042,0.2786,0.145856,34.133,-439.077509,-439.067988,-439.067044,-439.11223,9
105638,CN1CCC1(CN)C#N,4.2695,79.59,-0.2306,0.029,0.2597,0.170998,35.656,-399.309563,-399.299739,-399.298795,-399.344137,9
105639,CN1CCC1(CO)C#N,4.3413,75.9,-0.2418,0.0175,0.2592,0.158753,34.417,-419.189031,-419.179556,-419.178612,-419.223449,9
105640,CNC1(CCC1C)C#N,4.4209,83.3,-0.2368,0.0307,0.2676,0.182048,36.489,-383.26648,-383.256612,-383.255668,-383.300944,9
105641,CNC1(CCC1N)C#N,3.7481,80.29,-0.2398,0.0287,0.2685,0.171498,35.937,-399.312756,-399.303052,-399.302108,-399.347061,9
105642,CNC1(CCC1O)C#N,4.5901,75.88,-0.2301,0.0257,0.2558,0.158334,35.309,-419.191448,-419.181768,-419.180824,-419.225804,9
105643,CNC1(CNC1C)C#N,3.6502,80.1,-0.2368,0.0267,0.2635,0.170936,35.543,-399.307616,-399.297926,-399.296982,-399.341903,9
105644,CNC1(COC1C)C#N,3.236,76.21,-0.2476,0.0193,0.2669,0.158101,34.757,-419.187277,-419.177584,-419.176639,-419.221958,9
105645,COC1(CCC1C)C#C,0.8219,85.32,-0.2507,0.0404,0.2911,0.179607,37.581,-387.039215,-387.029134,-387.02819,-387.073778,9
105646,COC1(CCC1C)C#N,3.3886,79.95,-0.2748,0.0225,0.2973,0.169369,35.534,-403.146778,-403.137027,-403.136082,-403.181219,9
105647,COC1(CCC1N)C#N,4.4388,76.54,-0.2397,0.022,0.2617,0.15863,35.104,-419.190547,-419.180985,-419.180041,-419.224679,9
105648,COC1(CCC1O)C#C,2.3303,78.09,-0.2497,0.0313,0.281,0.156517,36.009,-422.967025,-422.957405,-422.95646,-423.001138,9
105649,COC1(CCC1O)C#N,4.0058,72.83,-0.2725,0.0127,0.2853,0.146257,33.969,-439.073326,-439.064044,-439.0631,-439.107274,9
105650,COC1(CNC1C)C#N,2.5191,76.67,-0.2409,0.0177,0.2586,0.157977,34.764,-419.184929,-419.175288,-419.174344,-419.219329,9
105651,COC1(COC1C)C#C,1.9179,77.99,-0.2512,0.028,0.2792,0.155679,35.808,-422.960085,-422.950202,-422.949257,-422.994876,9
105652,COC1(COC1C)C#N,2.5197,72.85,-0.2691,0.0086,0.2777,0.145307,33.835,-439.065804,-439.056234,-439.05529,-439.100469,9
105653,NC1CNC1(CO)C#N,5.7367,72.63,-0.2536,0.0116,0.2652,0.148368,34.149,-435.237357,-435.227981,-435.227037,-435.271967,9
105654,NC1COC1(CO)C#N,6.2409,68.88,-0.2608,-0.0001,0.2607,0.135485,33.456,-455.116793,-455.107527,-455.106583,-455.151007,9
105655,NCC1(NCC1N)C#N,4.7993,76.1,-0.2369,0.0273,0.2642,0.160846,35.245,-415.357141,-415.347495,-415.346551,-415.391808,9
105656,NCC1(NCC1O)C#N,4.2059,72.4,-0.2448,0.0211,0.266,0.148254,34.258,-435.23765,-435.228246,-435.227301,-435.272058,9
105657,NCC1(OCC1N)C#N,6.1995,72.61,-0.2445,0.0104,0.2549,0.147815,34.579,-435.236979,-435.227419,-435.226474,-435.27144,9
105658,NCC1(OCC1O)C#N,4.5408,68.96,-0.2455,0.0049,0.2504,0.135292,33.548,-455.117411,-455.108073,-455.107129,-455.151697,9
105659,OCC1(CCC1O)C#C,0.7365,77.56,-0.2493,0.0394,0.2887,0.157334,36.22,-422.9725,-422.962918,-422.961973,-423.00657,9
105660,OCC1(CCC1O)C#N,3.7845,72.13,-0.2734,0.0216,0.295,0.14697,34.208,-439.080031,-439.070741,-439.069797,-439.114055,9
105661,OCC1(NCC1O)C#C,2.2377,74.37,-0.2407,0.0241,0.2648,0.146229,35.045,-439.011077,-439.001703,-439.000759,-439.045264,9
105662,OCC1(NCC1O)C#N,4.4171,68.93,-0.2621,0.0091,0.2712,0.135766,33.179,-455.117071,-455.107883,-455.106939,-455.151713,9
105663,OCC1(OCC1O)C#C,2.9634,70.6,-0.2492,0.0136,0.2628,0.13326,34.449,-458.891786,-458.882411,-458.881466,-458.926015,9
105664,OCC1(OCC1O)C#N,4.545,65.39,-0.2711,-0.0056,0.2655,0.122889,32.443,-474.997203,-474.988152,-474.987208,-475.031294,9
105665,CC1CCC1(CO)C=O,2.9218,78.53,-0.2407,-0.0228,0.2178,0.18052,36.547,-424.222354,-424.212323,-424.211379,-424.257469,9
105666,CC1COC1(CO)C=O,2.8511,71.28,-0.2416,-0.0321,0.2095,0.156817,34.591,-460.146585,-460.136846,-460.135902,-460.181985,9
105667,CC1OCC1(CO)C=O,2.4039,71.66,-0.2537,-0.0305,0.2232,0.156458,34.835,-460.143541,-460.133667,-460.132723,-460.178976,9
105668,CCC1(CCC1C)C=O,2.5536,85.87,-0.2418,-0.0187,0.2231,0.203894,37.81,-388.299298,-388.289038,-388.288094,-388.334641,9
105669,CCC1(CCC1O)C=O,1.6976,78.66,-0.2449,-0.025,0.2199,0.1804,36.519,-424.226736,-424.216755,-424.215811,-424.261874,9
105670,CCC1(COC1C)C=O,2.7334,78.63,-0.2499,-0.0302,0.2197,0.179741,36.167,-424.220885,-424.210663,-424.209719,-424.257329,9
105671,CCC1(NCC1O)C=O,0.5363,75.63,-0.2275,-0.0325,0.195,0.168649,35.946,-440.265689,-440.255659,-440.254714,-440.301647,9
105672,CCC1(OCC1C)C=O,2.7464,78.81,-0.2425,-0.0307,0.2118,0.179752,36.322,-424.225441,-424.215323,-424.214379,-424.260808,9
105673,CCC1(OCC1O)C=O,1.0689,71.54,-0.2445,-0.0312,0.2133,0.156309,35.046,-460.149365,-460.139577,-460.138633,-460.184307,9
105674,CN1CCC1(CO)C=O,2.0819,75.69,-0.2161,-0.0311,0.185,0.16858,35.656,-440.257503,-440.247581,-440.246637,-440.292519,9
105675,CNC1(COC1C)C=O,3.2472,75.77,-0.237,-0.0317,0.2053,0.168572,35.494,-440.260322,-440.250366,-440.249421,-440.295701,9
105676,COC1(CCC1C)C=O,1.8401,79.17,-0.2392,-0.0282,0.2109,0.179723,36.307,-424.218465,-424.20848,-424.207536,-424.253235,9
105677,COC1(CCC1O)C=O,3.0093,72.53,-0.2419,-0.036,0.2059,0.156508,34.837,-460.145713,-460.136114,-460.135169,-460.180271,9
105678,COC1(COC1C)C=O,2.719,72.4,-0.2496,-0.0408,0.2089,0.155651,34.664,-460.138178,-460.128298,-460.127354,-460.173518,9
105679,OCC1(CCC1O)C=O,2.9875,72.2,-0.2565,-0.0387,0.2178,0.157687,34.611,-460.153033,-460.143692,-460.142748,-460.187132,9
105680,OCC1(NCC1O)C=O,1.6303,68.45,-0.2387,-0.0385,0.2002,0.146081,33.992,-476.189905,-476.180362,-476.179418,-476.225211,9
105681,OCC1(OCC1O)C=O,3.2414,64.28,-0.2443,-0.0355,0.2088,0.133225,33.379,-496.071788,-496.062344,-496.0614,-496.106501,9
105682,CCC1(CC1)OCC=O,2.868,79.7,-0.2549,-0.0272,0.2276,0.178582,36.804,-424.213354,-424.202945,-424.202001,-424.250177,9
105683,CCC1(CC1)CCC=O,2.7724,86.99,-0.2476,-0.0191,0.2286,0.203487,37.909,-388.295395,-388.284917,-388.283973,-388.332057,9
105684,CCC1(CCC=O)CO1,2.8972,79.97,-0.2504,-0.0212,0.2293,0.179518,36.28,-424.221238,-424.21095,-424.210005,-424.25795,9
105685,CCC1(CC1)CNC=O,3.5025,83.49,-0.2509,0.0295,0.2805,0.193862,36.859,-404.370204,-404.360204,-404.359259,-404.405572,9
105686,CCC1(CNC=O)CN1,4.3628,80.54,-0.2434,0.0379,0.2813,0.182484,35.862,-420.413312,-420.403382,-420.402438,-420.449291,9
105687,CCC1(CNC=O)CO1,2.7017,76.65,-0.252,0.0301,0.2821,0.16962,35.243,-440.296232,-440.28635,-440.285406,-440.332231,9
105688,CCC1(COC=N)CO1,3.6849,77.13,-0.2566,0.025,0.2815,0.169058,35.228,-440.262203,-440.252305,-440.251361,-440.298057,9
105689,CCC1(CC1)COC=O,4.012,80.5,-0.2733,0.0087,0.2821,0.180667,35.91,-424.24064,-424.230603,-424.229659,-424.276775,9
105690,CCC1(COC=O)CN1,4.7954,76.14,-0.2589,0.0137,0.2726,0.169692,34.902,-440.282941,-440.273165,-440.272221,-440.318583,9
105691,CCC1(COC=O)CO1,4.8608,72.59,-0.2731,0.0075,0.2805,0.156751,34.255,-460.165392,-460.155656,-460.154712,-460.201141,9
105692,COC1(CC1)CCC=O,3.2048,80.52,-0.2458,-0.0179,0.228,0.179313,36.445,-424.211456,-424.201214,-424.20027,-424.247776,9
105693,COC1(CC1)CNC=O,3.6777,76.98,-0.248,0.0345,0.2825,0.169373,35.433,-440.284978,-440.274989,-440.274045,-440.321623,9
105694,COC1(COC=N)CC1,4.3151,78.2,-0.2482,0.0316,0.2798,0.168833,35.383,-440.250096,-440.24021,-440.239266,-440.285714,9
105695,COC1(CC1)COC=O,4.9899,73.48,-0.2676,0.0136,0.2811,0.15668,34.356,-460.154141,-460.144477,-460.143532,-460.189404,9
105696,C1CC1(CO)OCC=O,3.5034,72.74,-0.2538,-0.0271,0.2267,0.155428,35.357,-460.1334,-460.123286,-460.122342,-460.169976,9
105697,C1CC1(CCC=O)CO,3.2301,79.98,-0.2469,-0.0185,0.2284,0.180369,36.469,-424.218702,-424.208532,-424.207588,-424.255133,9
105698,OCC1(CCC=O)CN1,2.9265,76.76,-0.2488,-0.0185,0.2303,0.168905,35.672,-440.258491,-440.248365,-440.247421,-440.294917,9
105699,OCC1(CCC=O)CO1,2.3142,72.64,-0.2557,-0.0265,0.2292,0.15661,34.484,-460.145537,-460.135772,-460.134828,-460.181581,9
105700,C1CC1(CNC=O)CO,2.4734,75.76,-0.2512,0.0281,0.2793,0.170468,35.576,-440.293585,-440.28379,-440.282846,-440.328988,9
105701,OCC1(CNC=O)CN1,2.9429,73.54,-0.2478,0.0314,0.2792,0.15899,34.569,-456.334296,-456.324522,-456.323578,-456.370422,9
105702,OCC1(CNC=O)CO1,3.1418,69.33,-0.2547,0.028,0.2826,0.14649,33.702,-476.21859,-476.209071,-476.208126,-476.254234,9
105703,OCC1(COC=N)CC1,4.5457,78.59,-0.2554,0.0116,0.267,0.169682,35.325,-440.261426,-440.251532,-440.250588,-440.297446,9
105704,OCC1(COC=N)CN1,3.5701,73.57,-0.2537,0.018,0.2717,0.159002,34.023,-456.304558,-456.295069,-456.294125,-456.340124,9
105705,OCC1(COC=N)CO1,4.372,70.1,-0.2598,0.014,0.2738,0.145962,33.513,-476.183117,-476.173705,-476.172761,-476.218262,9
105706,C1CC1(CO)COC=O,4.5469,73.08,-0.2647,-0.0018,0.2628,0.15774,34.212,-460.164312,-460.154786,-460.153841,-460.199672,9
105707,OCC1(COC=O)CN1,4.7569,69.26,-0.2646,0.0018,0.2663,0.146635,33.184,-476.20701,-476.197652,-476.196707,-476.242247,9
105708,OCC1(COC=O)CO1,5.4662,65.66,-0.2678,-0.0044,0.2634,0.133522,32.658,-496.085241,-496.075909,-496.074965,-496.120523,9
105709,CCC1(CCC=C1)C#C,0.7646,89.94,-0.2428,0.0162,0.259,0.181693,35.99,-349.938546,-349.929164,-349.92822,-349.97244,9
105710,CCC1(CCC=C1)C#N,4.2253,84.41,-0.2617,-0.0012,0.2604,0.17161,33.809,-366.04798,-366.038974,-366.03803,-366.081708,9
105711,CCC1(CNC=N1)C#N,5.3051,76.93,-0.2434,0.003,0.2464,0.148765,32.356,-398.157293,-398.1485,-398.147556,-398.190891,9
105712,CCC1(COC=N1)C#C,1.4241,77.87,-0.2573,0.0114,0.2686,0.146644,33.123,-401.92901,-401.920015,-401.919071,-401.963124,9
105713,CCC1(COC=N1)C#N,3.949,72.68,-0.2768,-0.0084,0.2683,0.136313,31.072,-418.035933,-418.027289,-418.026345,-418.06978,9
105714,CCC1(NCC=C1)C#N,3.2749,81.45,-0.2378,-0.0065,0.2313,0.159729,33.486,-382.087215,-382.078225,-382.07728,-382.120943,9
105715,CCC1(OCC=C1)C#C,1.5513,83.18,-0.2437,0.007,0.2508,0.157113,34.597,-385.859539,-385.850307,-385.849363,-385.893517,9
105716,CCC1(OCC=C1)C#N,4.3425,77.79,-0.2638,-0.0123,0.2515,0.146854,32.534,-401.967281,-401.958398,-401.957454,-402.00106,9
105717,CNC1(CCC=C1)C#N,3.2229,81.43,-0.2451,-0.0046,0.2405,0.160202,33.219,-382.083533,-382.074585,-382.073641,-382.117321,9
105718,COC1(CCC=C1)C#C,0.9472,83.72,-0.2481,0.0026,0.2507,0.157607,34.371,-385.853443,-385.84429,-385.843346,-385.887296,9
105719,COC1(CCC=C1)C#N,3.828,78.28,-0.2693,-0.0158,0.2535,0.147302,32.346,-401.96126,-401.952418,-401.951473,-401.995042,9
105720,COC1(OCC=C1)C#C,0.9825,76.44,-0.2536,-0.0015,0.2521,0.133352,32.842,-421.780259,-421.77134,-421.770395,-421.813948,9
105721,COC1(OCC=C1)C#N,3.959,71.16,-0.2786,-0.0214,0.2572,0.122989,30.865,-437.886716,-437.878108,-437.877163,-437.920289,9
105722,NCC1(CNC=N1)C#N,5.2579,73.47,-0.2361,-0.0012,0.2349,0.138303,31.7,-414.202072,-414.193475,-414.192531,-414.235476,9
105723,NCC1(COC=N1)C#N,3.4218,69.24,-0.2495,-0.0128,0.2367,0.125873,30.398,-434.080289,-434.071869,-434.070925,-434.113815,9
105724,NCC1(NCC=C1)C#N,4.3936,77.85,-0.2365,-0.0049,0.2316,0.149236,32.815,-398.129399,-398.120552,-398.119608,-398.163004,9
105725,NCC1(OCC=C1)C#N,5.3946,74.27,-0.2453,-0.0125,0.2327,0.136187,31.965,-418.007711,-417.998976,-417.998032,-418.041297,9
105726,OCC1(CCC=C1)C#C,1.5683,82.74,-0.2449,0.0124,0.2573,0.158589,34.329,-385.863165,-385.854154,-385.853209,-385.896863,9
105727,OCC1(CCC=C1)C#N,3.4647,77.31,-0.2617,-0.0049,0.2568,0.148298,32.31,-401.971534,-401.962831,-401.961887,-402.00514,9
105728,OCC1(CNC=N1)C#C,4.326,75.17,-0.2344,0.0104,0.2448,0.136021,32.674,-417.972699,-417.96402,-417.963076,-418.006018,9
105729,OCC1(CNC=N1)C#N,6.534,69.93,-0.2511,-0.0074,0.2437,0.125671,30.65,-434.08017,-434.071799,-434.070855,-434.113425,9
105730,OCC1(COC=N1)C#C,2.1241,70.79,-0.2606,0.0006,0.2612,0.123678,31.357,-437.851634,-437.843111,-437.842167,-437.885173,9
105731,OCC1(COC=N1)C#N,4.7159,65.7,-0.2801,-0.0188,0.2613,0.113375,29.289,-453.957514,-453.949352,-453.948408,-453.990815,9
105732,OCC1(NCC=C1)C#N,2.8757,74.22,-0.241,-0.0089,0.2322,0.136604,31.964,-418.010542,-418.001911,-418.000967,-418.043913,9
105733,OCC1(OCC=C1)C#C,2.8209,75.92,-0.2478,-0.0004,0.2474,0.134152,32.859,-421.78147,-421.772683,-421.771738,-421.815055,9
105734,OCC1(OCC=C1)C#N,5.4599,70.6,-0.2667,-0.0198,0.2469,0.123831,30.846,-437.888129,-437.879681,-437.878737,-437.921517,9
105735,CCC1(CCC=C1)C=O,2.4615,84.43,-0.2328,-0.0247,0.208,0.181873,34.645,-387.116574,-387.107207,-387.106263,-387.151362,9
105736,CCC1(COC=N1)C=O,1.8617,72.31,-0.2474,-0.0343,0.2132,0.146892,31.841,-439.110184,-439.101267,-439.100323,-439.144626,9
105737,CCC1(OCC=C1)C=O,3.1847,77.8,-0.2289,-0.0302,0.1987,0.157119,33.356,-423.038135,-423.028956,-423.028012,-423.072443,9
105738,COC1(CCC=C1)C=O,1.9499,77.53,-0.2402,-0.0273,0.2129,0.157432,33.257,-423.032111,-423.022852,-423.021907,-423.066908,9
105739,COC1(OCC=C1)C=O,3.0321,70.89,-0.2425,-0.043,0.1995,0.133441,31.691,-458.959679,-458.950776,-458.949831,-458.993764,9
105740,OCC1(CCC=C1)C=O,3.2525,77.44,-0.2408,-0.0393,0.2015,0.159169,32.648,-423.045301,-423.036562,-423.035618,-423.078977,9
105741,OCC1(CNC=N1)C=O,3.4451,69.09,-0.228,-0.0308,0.1972,0.135521,31.968,-455.149286,-455.140285,-455.139341,-455.184117,9
105742,OCC1(COC=N1)C=O,2.5671,65.11,-0.2504,-0.0349,0.2155,0.123413,30.562,-475.031605,-475.022934,-475.02199,-475.065667,9
105743,OCC1(OCC=C1)C=O,4.2475,70.4,-0.2375,-0.036,0.2014,0.134155,31.715,-458.964171,-458.955395,-458.954451,-458.998086,9
105744,CCC1(CCCC1)C#C,0.5435,90.27,-0.2555,0.0568,0.3122,0.205637,37.463,-351.146382,-351.136539,-351.135595,-351.181046,9
105745,CCC1(CCCC1)C#N,3.8762,84.97,-0.3053,0.0395,0.3448,0.195412,35.363,-367.256216,-367.246674,-367.24573,-367.290997,9
105746,CCC1(CCCN1)C#N,4.5803,81.76,-0.2481,0.0342,0.2823,0.183953,34.732,-383.294311,-383.284874,-383.28393,-383.329477,9
105747,CCC1(CCCO1)C#C,1.3859,83.74,-0.2536,0.0436,0.2972,0.181529,35.851,-387.069775,-387.060191,-387.059247,-387.104897,9
105748,CCC1(CCCO1)C#N,3.9956,78.69,-0.2718,0.0293,0.3011,0.170978,33.98,-403.178473,-403.169147,-403.168203,-403.213074,9
105749,CCC1(CCOC1)C#C,1.0071,83.84,-0.2503,0.0522,0.3025,0.181948,35.702,-387.064883,-387.055367,-387.054423,-387.099461,9
105750,CCC1(CCOC1)C#N,3.0276,78.59,-0.2717,0.0343,0.3059,0.171699,33.594,-403.17359,-403.164417,-403.163472,-403.208113,9
105751,CCC1(COCO1)C#C,0.9818,76.9,-0.2597,0.0315,0.2912,0.157731,34.085,-422.991793,-422.982554,-422.98161,-423.026186,9
105752,CCC1(COCO1)C#N,2.9507,71.8,-0.2858,0.0121,0.2979,0.147357,32.09,-439.098181,-439.089264,-439.08832,-439.132417,9
105753,CCC1(OCCO1)C#C,1.1553,76.56,-0.2579,0.0392,0.2971,0.157313,34.294,-422.995045,-422.985611,-422.984667,-423.029891,9
105754,CCC1(OCCO1)C#N,3.4605,71.65,-0.2871,0.0225,0.3096,0.146915,32.382,-439.101724,-439.092604,-439.09166,-439.136334,9
105755,CNC1(CCCC1)C#N,4.3387,81.63,-0.2355,0.0306,0.2661,0.183833,34.883,-383.289382,-383.279893,-383.278949,-383.324224,9
105756,CNC1(CCOC1)C#N,3.4547,75.58,-0.2543,0.028,0.2823,0.160441,32.89,-419.208943,-419.199935,-419.198991,-419.243503,9
105757,COC1(CCCC1)C#C,0.8713,84.2,-0.2541,0.043,0.2971,0.181442,35.951,-387.061999,-387.052312,-387.051367,-387.096932,9
105758,COC1(CCCC1)C#N,3.4884,79.02,-0.2775,0.0257,0.3031,0.171173,33.883,-403.169877,-403.160577,-403.159633,-403.204871,9
105759,COC1(CCCO1)C#C,0.7516,77.23,-0.2593,0.0415,0.3008,0.157704,34.17,-422.992007,-422.982747,-422.981803,-423.026377,9
105760,COC1(CCCO1)C#N,3.9777,72.21,-0.2841,0.0251,0.3091,0.147287,32.217,-439.098711,-439.08976,-439.088816,-439.133054,9
105761,COC1(CCOC1)C#C,1.503,77.46,-0.245,0.0336,0.2786,0.157396,34.297,-422.97915,-422.969698,-422.968754,-423.013859,9
105762,COC1(CCOC1)C#N,2.1333,72.32,-0.2619,0.0149,0.2768,0.146988,32.32,-439.085475,-439.076285,-439.075341,-439.120529,9
105763,NCC1(CCCN1)C#N,4.1769,78.23,-0.2468,0.0292,0.276,0.173527,34.051,-399.338085,-399.328908,-399.327964,-399.372456,9
105764,NCC1(CCCO1)C#N,4.9897,75.27,-0.2453,0.0294,0.2747,0.160566,33.263,-419.218849,-419.209773,-419.208829,-419.253294,9
105765,NCC1(COCO1)C#N,4.0536,68.42,-0.251,0.0157,0.2668,0.13668,31.526,-455.13885,-455.130082,-455.129138,-455.172876,9
105766,C1COC(O1)(CN)C#N,4.4844,68.19,-0.2516,0.0269,0.2784,0.136218,31.876,-455.141719,-455.132725,-455.131781,-455.176151,9
105767,C#CC1(CCCC1)CO,1.338,83.71,-0.2577,0.0485,0.3062,0.182607,35.858,-387.070321,-387.060844,-387.0599,-387.104852,9
105768,C1CCC(C1)(CO)C#N,3.3569,78.49,-0.281,0.032,0.313,0.172324,33.744,-403.179183,-403.170163,-403.169219,-403.213421,9
105769,OCC1(CCCN1)C#N,3.9937,75.26,-0.2339,0.0314,0.2653,0.160898,33.248,-419.218737,-419.209838,-419.208893,-419.252476,9
105770,OCC1(CCCO1)C#C,2.8978,77.0,-0.2522,0.0379,0.2901,0.158417,34.194,-422.992238,-422.983137,-422.982192,-423.026577,9
105771,OCC1(CCCO1)C#N,5.2978,71.7,-0.2758,0.0198,0.2956,0.148094,32.184,-439.099442,-439.090632,-439.089688,-439.133905,9
105772,OCC1(CCOC1)C#C,2.3969,76.9,-0.2561,0.0414,0.2975,0.158907,34.016,-422.99048,-422.981437,-422.980493,-423.024369,9
105773,OCC1(CCOC1)C#N,2.7091,71.66,-0.2751,0.0242,0.2993,0.148553,32.03,-439.097839,-439.089091,-439.088147,-439.131688,9
105774,OCC1(COCO1)C#C,1.703,69.83,-0.2593,0.0261,0.2854,0.134638,32.443,-458.913603,-458.904787,-458.903843,-458.947455,9
105775,OCC1(COCO1)C#N,3.8492,64.79,-0.2819,0.0065,0.2885,0.124268,30.446,-475.018851,-475.010356,-475.009412,-475.052606,9
105776,C#CC1(OCCO1)CO,2.7067,69.28,-0.2636,0.0334,0.2971,0.134116,32.722,-458.915034,-458.905869,-458.904925,-458.951042,9
105777,C1COC(O1)(CO)C#N,4.8631,64.49,-0.2848,0.0166,0.3014,0.123715,30.846,-475.020695,-475.011932,-475.010987,-475.055038,9
105778,CCC1(CCCC1)C=O,2.5466,85.17,-0.2455,-0.0192,0.2263,0.205828,36.013,-388.323862,-388.314201,-388.313257,-388.359186,9
105779,CCC1(CCCO1)C=O,2.2997,78.31,-0.2376,-0.0262,0.2113,0.181342,34.782,-424.250549,-424.240976,-424.240031,-424.28577,9
105780,CCC1(CCOC1)C=O,2.7786,77.9,-0.2503,-0.0263,0.224,0.181972,34.333,-424.242352,-424.232846,-424.231902,-424.277712,9
105781,CCC1(COCO1)C=O,1.6776,71.56,-0.2522,-0.0345,0.2177,0.157684,33.004,-460.172,-460.162776,-460.161832,-460.206485,9
105782,CCC1(OCCO1)C=O,1.9865,71.58,-0.2375,-0.0292,0.2083,0.157322,33.265,-460.17374,-460.164398,-460.163453,-460.208463,9
105783,COC1(CCCC1)C=O,1.6192,78.52,-0.2403,-0.0261,0.2143,0.181471,34.677,-424.241174,-424.231699,-424.230755,-424.276113,9
105784,COC1(CCCO1)C=O,2.3283,71.98,-0.2413,-0.0313,0.21,0.157733,33.093,-460.170564,-460.161308,-460.160364,-460.205436,9
105785,COC1(CCOC1)C=O,2.285,71.93,-0.2482,-0.0388,0.2093,0.157508,33.054,-460.157303,-460.147964,-460.147019,-460.192788,9
105786,C1CCC(C1)(CO)C=O,3.0805,78.55,-0.2542,-0.0293,0.2249,0.183106,34.061,-424.253277,-424.244273,-424.243329,-424.287399,9
105787,OCC1(CCCO1)C=O,3.1001,71.08,-0.238,-0.0264,0.2116,0.158181,33.365,-460.170696,-460.161432,-460.160487,-460.205435,9
105788,OCC1(CCOC1)C=O,2.4722,71.76,-0.2596,-0.0358,0.2238,0.159308,32.415,-460.170681,-460.161883,-460.160939,-460.204631,9
105789,OCC1(COCO1)C=O,2.4864,64.57,-0.2552,-0.046,0.2092,0.134673,31.182,-496.09326,-496.084544,-496.0836,-496.127317,9
105790,C1COC(O1)(CO)C=O,2.4643,64.04,-0.2417,-0.0353,0.2065,0.134408,31.575,-496.094728,-496.085712,-496.084768,-496.12931,9
105791,CC1C2C3CC3C12CO,1.5029,82.03,-0.2079,0.0673,0.2752,0.182145,34.662,-387.005494,-386.996542,-386.995598,-387.039096,9
105792,CC1C2C3CN3C12CO,1.9579,78.65,-0.2174,0.065,0.2824,0.170512,33.781,-403.04481,-403.036032,-403.035088,-403.078155,9
105793,CC1C2C3NC3C12CO,1.3842,78.8,-0.2072,0.0641,0.2713,0.17022,33.965,-403.047426,-403.038462,-403.037517,-403.081519,9
105794,CC1C2C3OC3C12CO,1.723,75.1,-0.2298,0.0522,0.282,0.157556,33.26,-422.934073,-422.925269,-422.924325,-422.967675,9
105795,CC1C2N3CC3C12CO,2.2028,78.72,-0.2219,0.0581,0.28,0.17051,33.707,-403.044012,-403.035224,-403.03428,-403.077443,9
105796,CC1N2C3CC3C12CO,2.4272,78.26,-0.2198,0.0587,0.2786,0.171019,33.301,-403.048187,-403.039726,-403.038781,-403.080934,9
105797,CCC12C(C)C1C1CC21,0.2844,89.21,-0.1997,0.0781,0.2778,0.205246,36.136,-351.083875,-351.07461,-351.073666,-351.117675,9
105798,CCC12C(C)C1C1CN21,1.4227,86.04,-0.2141,0.0677,0.2817,0.193754,35.155,-367.125201,-367.116125,-367.11518,-367.158826,9
105799,CCC12C(C)C1C1NC21,1.6829,85.97,-0.2002,0.0733,0.2735,0.193263,35.478,-367.125506,-367.116189,-367.115245,-367.159933,9
105800,CCC12C(C)C1C1OC21,1.9034,82.19,-0.2216,0.0606,0.2822,0.180702,34.738,-387.012467,-387.003348,-387.002404,-387.046273,9
105801,CCC12C(C)C1N1CC21,1.7277,85.81,-0.2145,0.0664,0.2809,0.193692,35.126,-367.122886,-367.113801,-367.112857,-367.156529,9
105802,CCC12C3CC3N1C2C,1.4489,85.59,-0.2092,0.0699,0.2791,0.193594,35.332,-367.123534,-367.114462,-367.113518,-367.157065,9
105803,CCC12C(O)C1C1CC21,1.362,82.45,-0.2004,0.0725,0.2729,0.181702,34.848,-387.013566,-387.004673,-387.003729,-387.046844,9
105804,CCC12C(O)C1C1CN21,2.3662,79.29,-0.2156,0.0635,0.2791,0.170118,33.91,-403.054367,-403.045631,-403.044687,-403.087481,9
105805,CCC12C(O)C1C1NC21,3.4768,78.57,-0.2116,0.0645,0.2761,0.1708,33.148,-403.060574,-403.052206,-403.051262,-403.093427,9
105806,CCC12C(O)C1C1OC21,3.0219,74.46,-0.2316,0.0488,0.2804,0.158038,32.647,-422.943338,-422.935005,-422.934061,-422.976178,9
105807,CCC12C(O)C1N1CC21,1.4438,78.98,-0.2183,0.0587,0.2771,0.170096,33.836,-403.051495,-403.042761,-403.041817,-403.084713,9
105808,CCC12C3CC3C1N2C,0.7844,86.25,-0.2056,0.0692,0.2748,0.19301,35.509,-367.1194,-367.110242,-367.109298,-367.153031,9
105809,CCC12C3NC3C1N2C,2.0718,82.86,-0.1978,0.0644,0.2622,0.181256,34.768,-383.160453,-383.151393,-383.150449,-383.194074,9
105810,CCC12C3OC3C1N2C,1.5563,78.74,-0.213,0.0498,0.2628,0.168692,33.917,-403.046042,-403.03712,-403.036176,-403.079536,9
105811,CN1C2C3CC3C12CO,1.5433,78.96,-0.2119,0.059,0.2709,0.169915,34.014,-403.040171,-403.031321,-403.030377,-403.073748,9
105812,CN1C2C3NC3C12CO,1.9184,75.59,-0.204,0.0553,0.2593,0.158199,33.241,-419.081568,-419.072835,-419.071891,-419.11507,9
105813,CN1C2C3OC3C12CO,1.424,71.52,-0.22,0.0418,0.2618,0.145605,32.39,-438.966858,-438.958268,-438.957323,-439.000225,9
105814,COC12C(C)C1C1CC21,0.9145,82.22,-0.2056,0.0796,0.2852,0.181121,34.67,-386.997105,-386.988039,-386.987095,-387.030794,9
105815,COC12C(C)C1C1NC21,1.2216,78.9,-0.2062,0.073,0.2792,0.169197,33.993,-403.038157,-403.029085,-403.028141,-403.0722,9
105816,COC12C(C)C1C1OC21,1.0552,75.18,-0.2276,0.0593,0.2869,0.156689,33.225,-422.924315,-422.91546,-422.914515,-422.957807,9
105817,COC12C(C)C1N1CC21,2.5295,78.93,-0.2182,0.0656,0.2838,0.169545,33.666,-403.035007,-403.026128,-403.025184,-403.068494,9
105818,COC12C(O)C1C1CC21,0.6985,75.45,-0.207,0.0729,0.28,0.157556,33.373,-422.926505,-422.917822,-422.916878,-422.959619,9
105819,COC12C(O)C1C1NC21,2.9732,71.52,-0.2162,0.0643,0.2805,0.14667,31.721,-438.972501,-438.96433,-438.963386,-439.005186,9
105820,COC12C(O)C1C1OC21,2.1188,67.45,-0.2318,0.0472,0.279,0.133883,31.231,-458.854655,-458.846512,-458.845568,-458.887335,9
105821,COC12C(O)C1N1CC21,1.7926,72.09,-0.2227,0.0576,0.2803,0.145933,32.36,-438.963464,-438.954923,-438.953979,-438.996582,9
105822,OCC12C(O)C1C1CC21,2.4385,75.26,-0.2086,0.0623,0.2709,0.158528,33.384,-422.935167,-422.926587,-422.925643,-422.968211,9
105823,OCC12C(O)C1C1CN21,2.1776,71.74,-0.2196,0.061,0.2806,0.146877,32.505,-438.974195,-438.965772,-438.964828,-439.007077,9
105824,OCC12C(O)C1C1NC21,2.7761,71.44,-0.2192,0.0558,0.275,0.147671,31.609,-438.982764,-438.974744,-438.9738,-439.015358,9
105825,OCC12C(O)C1C1OC21,2.2245,67.4,-0.2399,0.0414,0.2813,0.134896,31.117,-458.865014,-458.857027,-458.856082,-458.897598,9
105826,OCC12C(O)C1N1CC21,2.4481,71.87,-0.2255,0.0504,0.2759,0.146955,32.355,-438.97252,-438.964116,-438.963172,-439.00548,9
105827,CC1C2CC(=O)C12CO,3.3832,76.38,-0.245,-0.0176,0.2274,0.158341,33.58,-423.016337,-423.007309,-423.006365,-423.050309,9
105828,CC1C2NC(=O)C12CO,3.2129,72.41,-0.2434,0.0073,0.2508,0.147073,33.121,-439.073344,-439.06436,-439.063415,-439.107235,9
105829,CC1C2OC(=N)C12CO,2.5136,73.47,-0.2609,0.0122,0.2731,0.146827,32.766,-439.053908,-439.045077,-439.044133,-439.087566,9
105830,CC1C2OC(=O)C12CO,3.6365,68.34,-0.2746,-0.0035,0.2711,0.134566,31.938,-458.956199,-458.947407,-458.946463,-458.990047,9
105831,CC1N2CC(=O)C12CO,3.3423,72.95,-0.2494,-0.0312,0.2182,0.146414,32.871,-439.052793,-439.043958,-439.043014,-439.08631,9
105832,CCC12C(C)C1CC2=O,3.0643,83.5,-0.2342,-0.0063,0.2279,0.181272,35.328,-387.095245,-387.085787,-387.084843,-387.129563,9
105833,CCC12C(C)C1NC2=O,3.5101,79.51,-0.2391,0.0109,0.25,0.170412,34.433,-403.154387,-403.145161,-403.144217,-403.188331,9
105834,CCC12C(C)C1OC2=N,2.4751,80.47,-0.2552,0.0218,0.277,0.169872,34.433,-403.13204,-403.122786,-403.121842,-403.166141,9
105835,CCC12C(C)C1OC2=O,4.0837,75.32,-0.2696,0.0038,0.2734,0.157836,33.407,-423.035582,-423.026474,-423.02553,-423.069697,9
105836,CCC12C(C)N1CC2=O,2.2397,79.99,-0.2368,-0.021,0.2157,0.169486,34.534,-403.132391,-403.123067,-403.122123,-403.166651,9
105837,CCC12C(CC1=O)N2C,2.1326,80.21,-0.2258,-0.018,0.2079,0.169149,34.59,-403.126406,-403.117009,-403.116064,-403.160785,9
105838,CCC12C(O)C1CC2=O,2.8745,76.3,-0.2354,-0.0068,0.2286,0.157771,34.007,-423.020165,-423.011036,-423.010091,-423.054168,9
105839,CCC12C(O)C1NC2=O,4.5693,72.64,-0.2392,0.0103,0.2494,0.146825,33.096,-439.07592,-439.067011,-439.066067,-439.109627,9
105840,CCC12C(O)C1OC2=N,2.186,73.29,-0.2497,0.0129,0.2626,0.146471,32.98,-439.053901,-439.045099,-439.044154,-439.087487,9
105841,CCC12C(O)C1OC2=O,3.4871,68.28,-0.2625,-0.0058,0.2567,0.134489,31.907,-458.957635,-458.949,-458.948056,-458.991166,9
105842,CN1C2CC(=O)C12CO,2.9279,73.1,-0.2327,-0.0286,0.2041,0.146154,32.906,-439.046262,-439.037298,-439.036354,-439.080225,9
105843,CNC12C(C)C1OC2=N,1.7025,77.19,-0.2288,0.0194,0.2482,0.158611,33.864,-419.168624,-419.159461,-419.158516,-419.20258,9
105844,CNC12C(C)C1OC2=O,3.4568,72.09,-0.2329,0.0014,0.2344,0.146561,32.877,-439.071931,-439.06292,-439.061976,-439.105804,9
105845,CNC12C(N)C1OC2=N,1.0012,73.79,-0.2295,0.0153,0.2448,0.147948,33.342,-435.21218,-435.203261,-435.202317,-435.245757,9
105846,CNC12C(N)C1OC2=O,3.3384,68.75,-0.2272,-0.0008,0.2264,0.13563,32.461,-455.114017,-455.105111,-455.104166,-455.14779,9
105847,CNC12C(O)C1CC2=O,2.4601,73.76,-0.2215,-0.0048,0.2167,0.146433,33.506,-439.057863,-439.048752,-439.047808,-439.091919,9
105848,CNC12C(O)C1NC2=O,3.7591,69.25,-0.2152,0.007,0.2222,0.135546,32.572,-455.112065,-455.103218,-455.102274,-455.145647,9
105849,CNC12C(O)C1OC2=N,1.5942,70.07,-0.2332,0.0109,0.244,0.135225,32.412,-455.090627,-455.081922,-455.080977,-455.124032,9
105850,CNC12C(O)C1OC2=O,2.8924,65.11,-0.2381,-0.0077,0.2304,0.123179,31.397,-474.994217,-474.98567,-474.984726,-475.027567,9
105851,COC12C(C)C1CC2=O,2.9103,76.68,-0.2286,-0.0125,0.2161,0.157114,33.874,-423.005041,-422.995771,-422.994826,-423.039262,9
105852,COC12C(C)C1NC2=N,2.6988,77.81,-0.2288,0.0166,0.2454,0.158386,33.882,-419.160049,-419.150883,-419.149939,-419.193938,9
105853,COC12C(C)C1NC2=O,3.4126,72.68,-0.2326,0.004,0.2366,0.146217,33.004,-439.062973,-439.053928,-439.052984,-439.096834,9
105854,COC12C(C)C1OC2=N,2.2486,73.71,-0.2514,0.0152,0.2667,0.145715,32.984,-439.040386,-439.031342,-439.030398,-439.074279,9
105855,COC12C(C)C1OC2=O,3.9309,68.61,-0.2566,-0.0031,0.2535,0.133659,31.974,-458.943356,-458.934444,-458.933499,-458.977289,9
105856,COC12C(N)C1NC2=N,1.7824,74.29,-0.2164,0.0135,0.2299,0.147361,33.573,-435.20219,-435.193038,-435.192093,-435.236206,9
105857,COC12C(N)C1OC2=O,3.7405,65.18,-0.2385,-0.0056,0.2329,0.122749,31.557,-474.985274,-474.976466,-474.975522,-475.01908,9
105858,COC12C(O)C1CC2=O,3.7718,69.72,-0.2303,-0.0109,0.2195,0.133633,32.519,-458.928824,-458.919918,-458.918974,-458.962612,9
105859,COC12C(O)C1NC2=N,3.4503,70.9,-0.2297,0.016,0.2457,0.134907,32.494,-455.08174,-455.072923,-455.071979,-455.115312,9
105860,COC12C(O)C1NC2=O,4.2635,65.79,-0.2328,0.0025,0.2354,0.122628,31.661,-474.984335,-474.975599,-474.974655,-475.017989,9
105861,COC12C(O)C1OC2=N,1.2582,66.57,-0.2423,0.0068,0.2491,0.122213,31.592,-474.961953,-474.953309,-474.952365,-474.995475,9
105862,COC12C(O)C1OC2=O,2.9058,61.61,-0.2512,-0.0123,0.2389,0.110243,30.518,-494.86508,-494.856617,-494.855673,-494.898502,9
105863,OCC12C(O)C1CC2=O,4.667,69.42,-0.2466,-0.0162,0.2304,0.134772,32.218,-458.939908,-458.931243,-458.930299,-458.973467,9
105864,OCC12C(O)C1NC2=O,2.8208,65.21,-0.2537,-0.0021,0.2517,0.123837,31.418,-474.998978,-474.990452,-474.989508,-475.03245,9
105865,OCC12C(O)C1OC2=N,1.0244,66.21,-0.2546,0.0086,0.2633,0.123102,31.636,-474.973017,-474.964462,-474.963518,-475.006663,9
105866,OCC12C(O)C1OC2=O,2.3344,61.23,-0.2694,-0.0108,0.2586,0.111146,30.524,-494.876367,-494.868004,-494.86706,-494.909958,9
105867,CC1C2CC(C)C12CO,1.444,86.29,-0.2464,0.0688,0.3152,0.204896,37.686,-388.26054,-388.250562,-388.249617,-388.295056,9
105868,CC1C2CC(O)C12CO,1.5644,78.59,-0.2478,0.0582,0.306,0.181767,36.147,-424.191554,-424.181979,-424.181035,-424.225758,9
105869,CC1C2OC(C)C12CO,1.4496,78.57,-0.2343,0.0637,0.298,0.180925,36.088,-424.182426,-424.172767,-424.171822,-424.21671,9
105870,CC1CC2C(O)C12CO,2.5802,78.59,-0.2447,0.0708,0.3155,0.181643,36.243,-424.189769,-424.180225,-424.179281,-424.22373,9
105871,CC1CC2N(C)C12CO,2.7866,82.53,-0.2415,0.0758,0.3173,0.193532,36.287,-404.299909,-404.290396,-404.289451,-404.333721,9
105872,CC1N2CC(C)C12CO,2.051,81.88,-0.2299,0.0741,0.304,0.193694,36.583,-404.304113,-404.29443,-404.293486,-404.338325,9
105873,CC1N2CC(O)C12CO,1.3133,74.82,-0.2365,0.0573,0.2939,0.170172,35.326,-440.23137,-440.22196,-440.221016,-440.265331,9
105874,CC1OC2C(O)C12CO,0.9214,71.0,-0.2366,0.0596,0.2962,0.157804,34.349,-460.108527,-460.099409,-460.098465,-460.142265,9
105875,CCC12C(C)C1CC2C,0.2231,92.89,-0.238,0.0777,0.3158,0.228228,39.06,-352.339936,-352.329726,-352.328782,-352.374598,9
105876,CCC12C(C)C1CC2O,1.3418,86.08,-0.2424,0.071,0.3134,0.204791,37.735,-388.269021,-388.259086,-388.258142,-388.303429,9
105877,CCC12C(C)C1OC2C,1.6831,85.61,-0.2267,0.0744,0.3011,0.204141,37.496,-388.260931,-388.251001,-388.250057,-388.295395,9
105878,CCC12C(C)N1CC2O,1.7563,82.35,-0.2249,0.0581,0.283,0.193194,36.911,-404.308126,-404.298321,-404.297377,-404.342524,9
105879,CCC12C(CC1O)N2C,1.9504,82.74,-0.2272,0.0707,0.2979,0.192612,37.005,-404.30201,-404.292154,-404.291209,-404.336515,9
105880,CCC12C(O)C1CC2C,1.3578,85.77,-0.2378,0.0777,0.3155,0.204873,37.686,-388.267649,-388.25778,-388.256836,-388.301932,9
105881,CCC12C(O)C1CC2O,2.7785,78.25,-0.2451,0.0652,0.3103,0.182235,35.674,-424.199944,-424.190709,-424.189765,-424.233563,9
105882,CCC12C(O)C1OC2C,1.8174,77.99,-0.2293,0.0661,0.2954,0.180895,35.882,-424.187129,-424.177652,-424.176708,-424.221205,9
105883,CN1C2CC(O)C12CO,0.8043,75.2,-0.2313,0.0533,0.2846,0.169861,35.319,-440.225536,-440.216068,-440.215124,-440.259824,9
105884,COC12C(C)C1CC2C,0.95,85.89,-0.2372,0.0789,0.3161,0.204187,37.551,-388.254278,-388.244249,-388.243305,-388.288876,9
105885,COC12C(C)C1CC2O,1.1178,79.02,-0.2368,0.0701,0.3069,0.180734,36.259,-424.182791,-424.173061,-424.172117,-424.217051,9
105886,COC12C(C)C1OC2C,1.9994,78.71,-0.2272,0.0782,0.3054,0.180061,36.021,-424.172998,-424.163263,-424.162319,-424.207296,9
105887,COC12C(O)C1CC2C,0.9434,78.79,-0.2384,0.074,0.3125,0.180703,36.224,-424.181635,-424.171957,-424.171013,-424.215788,9
105888,COC12C(O)C1CC2O,2.4004,71.23,-0.2327,0.0617,0.2944,0.157961,34.304,-460.112677,-460.103582,-460.102638,-460.146289,9
105889,COC12C(O)C1OC2C,1.3351,71.12,-0.227,0.0639,0.2909,0.156829,34.419,-460.09834,-460.089069,-460.088124,-460.132184,9
105890,OCC12C(O)C1CC2O,2.2106,71.11,-0.2401,0.054,0.2941,0.158656,34.405,-460.118714,-460.109679,-460.108735,-460.152407,9
105891,CC1C2C3CC2C13CO,1.3935,83.23,-0.2623,0.0703,0.3326,0.182151,33.481,-387.012722,-387.004095,-387.003151,-387.045773,9
105892,CC1C2C3CN2C13CO,1.5896,78.98,-0.2318,0.0628,0.2946,0.170988,32.414,-403.046223,-403.037874,-403.03693,-403.079235,9
105893,CC1C2C3OC2C13CO,1.1362,74.61,-0.232,0.0601,0.2922,0.157955,32.266,-422.925992,-422.917551,-422.916606,-422.958998,9
105894,CC1N2C3CC2C13CO,2.9142,79.38,-0.2229,0.0644,0.2873,0.170397,32.82,-403.046072,-403.037528,-403.036583,-403.07913,9
105895,CCC12C(C)C3C1CC23,0.2463,89.9,-0.2748,0.0867,0.3615,0.205564,34.796,-351.093318,-351.084467,-351.083523,-351.126606,9
105896,CCC12C(C)C3C1CN23,1.6204,86.3,-0.225,0.0822,0.3072,0.193929,34.04,-367.127162,-367.118425,-367.117481,-367.160331,9
105897,CCC12C(C)C3C1OC23,1.992,81.79,-0.2267,0.0751,0.3018,0.181238,33.601,-387.006334,-386.997631,-386.996686,-387.03957,9
105898,CCC12C(C)N3C1CC23,1.9138,86.04,-0.222,0.0827,0.3046,0.193743,34.182,-367.127184,-367.118369,-367.117425,-367.160524,9
105899,CCC12C(O)C3C1CC23,1.4413,82.34,-0.2477,0.0716,0.3193,0.182298,33.494,-387.019618,-387.01105,-387.010106,-387.052715,9
105900,CCC12C(O)C3C1CN23,1.1679,79.2,-0.2289,0.0649,0.2937,0.170474,32.784,-403.050997,-403.042513,-403.041569,-403.083964,9
105901,CCC12C(O)C3C1OC23,2.3786,74.75,-0.228,0.0709,0.2989,0.157827,32.307,-422.931549,-422.92311,-422.922166,-422.964606,9
105902,CCC12N(C)C3C1CC23,1.0058,86.48,-0.2075,0.0882,0.2958,0.193697,34.074,-367.122544,-367.113855,-367.112911,-367.155591,9
105903,CCC12N(C)C3C1NC23,1.112,82.69,-0.2115,0.0735,0.285,0.182185,33.396,-383.155737,-383.147129,-383.146185,-383.188801,9
105904,CCC12N(C)C3C1OC23,1.5233,78.52,-0.2205,0.0663,0.2867,0.169045,32.958,-403.032817,-403.024227,-403.023283,-403.065937,9
105905,OCC12N(C)C3C1NC23,2.9299,75.47,-0.224,0.0538,0.2778,0.159289,31.597,-419.076229,-419.068103,-419.067159,-419.108854,9
105906,OCC12N(C)C3C1OC23,1.56,71.7,-0.2191,0.0561,0.2752,0.145665,31.673,-438.951009,-438.942657,-438.941713,-438.983837,9
105907,COC12C(C)C3C1CC23,1.1246,82.97,-0.2428,0.0905,0.3333,0.181848,33.174,-387.011169,-387.002559,-387.001615,-387.04425,9
105908,COC12C(C)C3C1OC23,2.6931,74.97,-0.2254,0.0748,0.3002,0.157321,32.027,-422.921011,-422.912515,-422.911571,-422.954197,9
105909,COC12C(C)N3C1CC23,1.6841,79.48,-0.2393,0.0866,0.3259,0.169995,32.533,-403.047482,-403.038892,-403.037948,-403.080699,9
105910,COC12C(O)C3C1CC23,1.0715,75.47,-0.2375,0.0722,0.3096,0.158558,31.872,-422.936395,-422.928068,-422.927124,-422.969324,9
105911,COC12C(O)C3C1NC23,1.7662,71.54,-0.226,0.0567,0.2827,0.147045,31.233,-438.967023,-438.958804,-438.95786,-438.999842,9
105912,COC12C(O)C3C1OC23,1.3311,67.59,-0.2261,0.0582,0.2843,0.133871,30.844,-458.844104,-458.835822,-458.834877,-458.877258,9
105913,OCC12C(O)C3C1CC23,1.961,75.08,-0.2545,0.0583,0.3128,0.159539,31.664,-422.941607,-422.933567,-422.932623,-422.974003,9
105914,OCC12C(O)C3C1CN23,1.1183,71.85,-0.242,0.0592,0.3011,0.147494,31.106,-438.972378,-438.964311,-438.963367,-439.005018,9
105915,OCC12C(O)C3C1OC23,3.9183,67.61,-0.2342,0.0541,0.2883,0.134907,30.644,-458.852531,-458.844572,-458.843627,-458.884965,9
105916,CCC12C3C1C1C3CC21,0.1897,84.92,-0.2323,0.0894,0.3217,0.183859,30.815,-349.888586,-349.881074,-349.88013,-349.92051,9
105917,CCC12C3C1C1C3CN21,1.3995,81.14,-0.2155,0.0792,0.2947,0.172214,29.985,-365.923792,-365.916412,-365.915468,-365.955628,9
105918,CCC12C3C1C1C3OC21,1.7172,77.07,-0.2395,0.0836,0.3231,0.159832,29.335,-385.810299,-385.802977,-385.802032,-385.842274,9
105919,CCC12C3C1N1C3CC21,1.9399,80.86,-0.2155,0.0801,0.2956,0.172372,29.891,-365.927618,-365.920197,-365.919253,-365.959568,9
105920,CCC12C3C1N1CC2C31,1.7975,80.96,-0.2117,0.0769,0.2885,0.172275,29.905,-365.921146,-365.913752,-365.912808,-365.953029,9
105921,CCC12C3C4C(CC14)N23,1.6259,81.08,-0.2221,0.0795,0.3016,0.172291,29.936,-365.933376,-365.925991,-365.925047,-365.965226,9
105922,CCC12C3C4CC1C4N23,1.7404,80.96,-0.2236,0.0817,0.3053,0.172441,29.867,-365.936644,-365.929242,-365.928297,-365.968544,9
105923,CCC12C3C4OC1C4N23,0.3314,73.23,-0.2425,0.0608,0.3034,0.148305,28.397,-401.855439,-401.848266,-401.847322,-401.887257,9
105924,COC12C3C1C1C3CC21,1.0,77.87,-0.2271,0.0921,0.3191,0.159889,29.287,-385.800088,-385.792845,-385.791901,-385.831718,9
105925,COC12C3C1C1C3OC21,0.7588,70.12,-0.2296,0.0793,0.309,0.135827,27.826,-421.721089,-421.714038,-421.713094,-421.752742,9
105926,COC12C3C1N1C3CC21,2.3678,74.01,-0.2127,0.0789,0.2916,0.148369,28.359,-401.838601,-401.831432,-401.830488,-401.870305,9
105927,COC12C3C1N1CC2C31,1.4311,73.86,-0.208,0.077,0.285,0.148321,28.358,-401.831541,-401.82444,-401.823496,-401.863084,9
105928,OCC12C3C1C1C3CC21,1.3744,78.28,-0.2307,0.0701,0.3008,0.160322,29.573,-385.80774,-385.800398,-385.799454,-385.839565,9
105929,OCC12C3C1C1C3CN21,1.6908,73.93,-0.2234,0.0612,0.2846,0.14921,28.398,-401.844879,-401.837831,-401.836887,-401.876584,9
105930,OCC12C3C1C1C3OC21,2.6246,69.95,-0.2447,0.0739,0.3186,0.136627,27.912,-421.731414,-421.724385,-421.723441,-421.763122,9
105931,OCC12C3C1N1C3CC21,2.7565,74.3,-0.2155,0.063,0.2785,0.14888,28.619,-401.846466,-401.839228,-401.838284,-401.878298,9
105932,OCC12C3C1N1CC2C31,2.2223,73.83,-0.218,0.0554,0.2734,0.148882,28.632,-401.840965,-401.833752,-401.832807,-401.872848,9
105933,OCC12C3C4C(CC14)N23,2.2351,73.81,-0.2328,0.0741,0.3069,0.14934,28.239,-401.855845,-401.848863,-401.847919,-401.887392,9
105934,OCC12C3C4CC1C4N23,2.144,73.66,-0.2341,0.0716,0.3057,0.149417,28.236,-401.859064,-401.852052,-401.851108,-401.890656,9
105935,OCC12C3C4NC1C4N23,2.1144,70.03,-0.2277,0.0602,0.2879,0.137975,27.519,-417.893786,-417.88691,-417.885966,-417.925299,9
105936,OCC12C3C4OC1C4N23,1.3973,66.0,-0.2516,0.0528,0.3044,0.125251,26.779,-437.777121,-437.770338,-437.769393,-437.808618,9
105937,CCC12C3C1C1CC3C21,0.2798,85.68,-0.229,0.093,0.3219,0.183933,30.816,-349.889637,-349.882096,-349.881151,-349.921608,9
105938,CCC12C3C1C1CC3N21,1.5858,81.9,-0.2181,0.087,0.3051,0.172418,29.938,-365.931896,-365.924459,-365.923514,-365.963805,9
105939,CCC12C3C1C1OC3C21,2.0119,77.37,-0.2412,0.0809,0.3221,0.159925,29.315,-385.810789,-385.803505,-385.80256,-385.842631,9
105940,CCC12C3C1N1CC3C21,1.627,81.76,-0.214,0.0825,0.2964,0.172334,29.914,-365.922408,-365.914979,-365.914035,-365.954369,9
105941,CCC12C3C4CC(C14)N23,1.676,81.73,-0.2208,0.0819,0.3026,0.172254,29.98,-365.934638,-365.927189,-365.926245,-365.966598,9
105942,COC12C3C1C1CC3C21,1.0722,78.6,-0.2252,0.0941,0.3193,0.15998,29.294,-385.80155,-385.794267,-385.793322,-385.833283,9
105943,COC12C3C1C1OC3C21,1.9332,70.45,-0.2359,0.0772,0.3131,0.135867,27.831,-421.721084,-421.714058,-421.713114,-421.752667,9
105944,COC12C3C1N1CC3C21,0.4358,74.69,-0.2176,0.0788,0.2964,0.148334,28.418,-401.833607,-401.826443,-401.825499,-401.865281,9
105945,OCC12C3C1C1CC3C21,1.4885,78.38,-0.2384,0.0686,0.3071,0.160569,29.521,-385.80943,-385.802095,-385.801151,-385.841335,9
105946,OCC12C3C1C1CC3N21,2.3088,74.53,-0.2281,0.0697,0.2979,0.149351,28.346,-401.852592,-401.84551,-401.844566,-401.884333,9
105947,OCC12C3C1C1OC3C21,3.0205,70.66,-0.2415,0.0657,0.3072,0.136393,28.048,-421.729417,-421.7223,-421.721356,-421.761177,9
105948,OCC12C3C1N1CC3C21,2.1434,74.53,-0.2224,0.0703,0.2927,0.149073,28.504,-401.843341,-401.836217,-401.835273,-401.875028,9
105949,OCC12C3C4CC(C14)N23,2.741,74.57,-0.2324,0.0735,0.3059,0.149531,28.079,-401.856453,-401.849552,-401.848608,-401.887731,9
105950,CC12C3C1C1C3C21CO,1.671,78.66,-0.2201,0.0589,0.279,0.157679,32.555,-385.777001,-385.768533,-385.767589,-385.81004,9
105951,CC12C3C1N1C3C21CO,2.9248,74.66,-0.216,0.0583,0.2742,0.146926,30.893,-401.825018,-401.817049,-401.816104,-401.857377,9
105952,CC12C3C4C(N13)C24CO,2.8885,74.91,-0.2044,0.0565,0.2609,0.146119,31.549,-401.821148,-401.812792,-401.811847,-401.854113,9
105953,CCC12C3C1N1C3C21C,2.0755,81.69,-0.204,0.0705,0.2745,0.169674,32.803,-365.902537,-365.894013,-365.893069,-365.93559,9
105954,CCC12C3C4C(C13)C24C,0.3877,85.84,-0.2104,0.0835,0.2938,0.181192,33.774,-349.856421,-349.847786,-349.846842,-349.889444,9
105955,CCC12C3C4C(C13)C24O,1.3633,78.39,-0.2128,0.0714,0.2842,0.157698,32.477,-385.777785,-385.769533,-385.768589,-385.81049,9
105956,CCC12C3C4C(N13)C24C,1.9311,81.9,-0.2042,0.0716,0.2758,0.169795,32.754,-365.902982,-365.894501,-365.893557,-365.935873,9
105957,CCC12C3C4C(N13)C24O,2.5781,74.52,-0.2045,0.0611,0.2656,0.146318,31.446,-401.823158,-401.815079,-401.814135,-401.855667,9
105958,COC12C3C1N1C3C21C,2.1227,75.04,-0.1966,0.067,0.2636,0.145577,31.335,-401.81075,-401.802457,-401.801513,-401.843697,9
105959,COC12C3C4C(C13)C24C,0.7709,79.15,-0.1991,0.0838,0.2828,0.157142,32.28,-385.766053,-385.757652,-385.756708,-385.798981,9
105960,COC12C3C4C(C13)C24O,1.7742,71.61,-0.2021,0.0704,0.2724,0.133598,30.989,-421.685844,-421.677832,-421.676888,-421.718447,9
105961,OCC12C3C4C(C13)C24O,1.8786,71.56,-0.2135,0.0634,0.2768,0.134136,31.222,-421.696465,-421.688367,-421.687423,-421.729139,9
105962,OCC12C3C4C(N13)C24O,2.9384,67.35,-0.2162,0.0507,0.2669,0.12347,29.564,-437.744859,-437.737308,-437.736364,-437.776801,9
105963,CC12C3C1C1(CO)C2N31,2.9208,75.26,-0.2164,0.0593,0.2757,0.146913,30.919,-401.8256,-401.817643,-401.816699,-401.857894,9
105964,CC12C3C4C1C4(CO)C23,1.765,79.31,-0.2205,0.0672,0.2877,0.157748,32.529,-385.777594,-385.769163,-385.768219,-385.810527,9
105965,CC12C3C4C1C4(CO)N23,2.3775,75.23,-0.2164,0.0622,0.2786,0.146391,31.427,-401.827553,-401.81937,-401.818425,-401.860314,9
105966,CC12C3C4N1C2C34CO,3.1892,76.0,-0.2095,0.06,0.2695,0.146055,31.561,-401.822443,-401.814132,-401.813188,-401.8553,9
105967,CC12C3C4N1C4(CO)C23,2.1647,75.03,-0.2176,0.0616,0.2792,0.146511,31.301,-401.828452,-401.820331,-401.819387,-401.861142,9
105968,CCC12C3C1C1(C)C2N31,1.9626,82.61,-0.2051,0.0737,0.2788,0.169578,32.86,-365.903628,-365.89511,-365.894166,-365.936618,9
105969,CCC12C3C4C1C4(C)C23,0.168,86.7,-0.2132,0.088,0.3011,0.181084,33.829,-349.857693,-349.849051,-349.848107,-349.89074,9
105970,CCC12C3C4C1C4(C)N23,1.6099,82.55,-0.2071,0.0745,0.2816,0.169577,32.926,-365.906621,-365.898107,-365.897163,-365.939559,9
105971,CCC12C3C4C1C4(O)C23,1.5024,78.88,-0.2151,0.0753,0.2904,0.157473,32.634,-385.778955,-385.770679,-385.769735,-385.811648,9
105972,CCC12C3C4N1C2C34C,1.8815,82.53,-0.2048,0.0705,0.2753,0.169668,32.823,-365.903592,-365.89508,-365.894136,-365.93653,9
105973,CCC12C3C4N1C2C34O,0.7493,74.83,-0.2081,0.063,0.2711,0.14625,31.464,-401.823816,-401.815768,-401.814824,-401.856255,9
105974,CCC12C3C4N1C4(C)C23,1.6113,82.66,-0.2074,0.0744,0.2818,0.169518,32.959,-365.907045,-365.898527,-365.897583,-365.939989,9
105975,COC12C3C1C1(C)C2N31,1.0183,75.66,-0.2077,0.0697,0.2774,0.145609,31.319,-401.814591,-401.806343,-401.805398,-401.847301,9
105976,COC12C3C4C1C4(C)C23,1.0193,79.5,-0.2016,0.0819,0.2834,0.157007,32.381,-385.766476,-385.758077,-385.757133,-385.79939,9
105977,COC12C3C4C1C4(O)C23,1.3023,72.05,-0.2195,0.0737,0.2932,0.133521,31.113,-421.691363,-421.68337,-421.682425,-421.723725,9
105978,OCC12C3C4C1C4(O)C23,1.7541,71.61,-0.2226,0.0635,0.286,0.134134,31.317,-421.698668,-421.690618,-421.689673,-421.731231,9
105979,OCC12C3C4N1C2C34O,2.3326,67.62,-0.2198,0.0538,0.2736,0.123366,29.624,-437.745641,-437.738098,-437.737154,-437.777525,9
105980,CC12C3C4C(N14)C23CO,0.4362,74.92,-0.2136,0.0544,0.2679,0.146158,31.585,-401.822618,-401.814264,-401.81332,-401.855664,9
105981,CC12C3C4C1C2(CO)N34,2.3793,74.85,-0.2142,0.0594,0.2736,0.146514,31.301,-401.823935,-401.81573,-401.814786,-401.856799,9
105982,CC12C3C4C3C1(CO)C24,1.5762,78.86,-0.2199,0.0663,0.2862,0.157735,32.546,-385.776847,-385.768385,-385.767441,-385.809892,9
105983,CC12C3C4C3C1(CO)N24,2.2893,74.68,-0.2168,0.062,0.2788,0.146587,31.281,-401.82777,-401.819676,-401.818732,-401.860386,9
105984,CC12C3C4N3C1C24CO,2.1959,74.96,-0.2132,0.0607,0.2739,0.146453,31.313,-401.820756,-401.812556,-401.811612,-401.853505,9
105985,CCC12C3C4C(N14)C23C,1.8912,82.28,-0.2054,0.0737,0.2791,0.16965,32.823,-365.903549,-365.895019,-365.894075,-365.936575,9
105986,CCC12C3C4C(N14)C23O,2.42,74.94,-0.205,0.0621,0.2672,0.146211,31.471,-401.824103,-401.816002,-401.815058,-401.856712,9
105987,CCC12C3C4C1C2(C)N34,1.9879,82.15,-0.2053,0.073,0.2783,0.16955,32.868,-365.90324,-365.894682,-365.893738,-365.936342,9
105988,CCC12C3C4C3C1(C)C24,0.2701,86.21,-0.2122,0.0874,0.2996,0.181084,33.83,-349.857048,-349.848375,-349.847431,-349.890182,9
105989,CCC12C3C4C3C1(C)N24,1.6974,82.08,-0.2061,0.0742,0.2803,0.1695,32.968,-365.906306,-365.897765,-365.89682,-365.93935,9
105990,CCC12C3C4C3C1(O)C24,1.0979,78.82,-0.2154,0.0731,0.2885,0.157659,32.497,-385.778894,-385.770638,-385.769694,-385.811618,9
105991,CCC12C3C4N3C1C24C,2.2251,82.12,-0.203,0.0699,0.2729,0.169612,32.766,-365.900046,-365.891488,-365.890544,-365.933203,9
105992,CCC12C3C4N3C1C24O,1.2325,74.73,-0.2061,0.0614,0.2675,0.146255,31.351,-401.820814,-401.812709,-401.811765,-401.853518,9
105993,COC12C3C4C1C2(C)N34,2.3753,75.53,-0.2032,0.0702,0.2734,0.145604,31.327,-401.814671,-401.806374,-401.80543,-401.847489,9
105994,COC12C3C4C3C1(C)C24,0.8799,79.51,-0.2129,0.0862,0.2991,0.157173,32.27,-385.769697,-385.761291,-385.760347,-385.80254,9
105995,COC12C3C4C3C1(O)C24,2.023,72.16,-0.2139,0.0697,0.2836,0.133623,31.002,-421.688583,-421.680593,-421.679649,-421.720969,9
105996,COC12C3C4N3C1C24C,1.3882,75.38,-0.2054,0.0677,0.2731,0.145724,31.172,-401.811516,-401.803233,-401.802289,-401.84437,9
105997,COC12C3C4N3C1C24O,0.7115,68.04,-0.208,0.0588,0.2668,0.122252,29.808,-437.729484,-437.721655,-437.720711,-437.761844,9
105998,OCC12C3C4C(N14)C23O,3.0044,67.58,-0.2138,0.0556,0.2694,0.123017,29.977,-437.744187,-437.736389,-437.735445,-437.776692,9
105999,OCC12C3C4C3C1(O)C24,0.837,72.13,-0.2192,0.0667,0.2859,0.134213,31.182,-421.697943,-421.689911,-421.688967,-421.730516,9
106000,OCC12C3C4N3C1C24O,2.2252,67.62,-0.2161,0.0547,0.2708,0.123033,29.93,-437.741236,-437.733463,-437.732519,-437.77358,9
106001,CCC12C3C4C1CC2N34,2.0372,80.77,-0.2197,0.0776,0.2973,0.172302,29.959,-365.930905,-365.923538,-365.922594,-365.962657,9
106002,CCC12C3C4C3C1CC24,0.2895,84.75,-0.2317,0.0872,0.3188,0.183893,30.882,-349.88885,-349.881372,-349.880428,-349.920645,9
106003,CCC12C3C4C3C1OC24,1.7805,76.92,-0.2402,0.0847,0.3249,0.159818,29.414,-385.811765,-385.804455,-385.80351,-385.843624,9
106004,CCC12C3C4C3N1CC24,1.4415,80.88,-0.2141,0.0813,0.2954,0.172346,29.999,-365.924346,-365.91704,-365.916096,-365.955971,9
106005,CCC12C3CC1C1C3N21,1.666,80.77,-0.2248,0.0835,0.3083,0.172371,29.964,-365.938588,-365.931165,-365.930221,-365.970419,9
106006,CCC12C3OC1C1C3N21,0.5484,72.95,-0.2434,0.062,0.3053,0.148205,28.474,-401.857452,-401.85023,-401.849286,-401.889384,9
106007,COC12C3C4C1CC2N34,2.2622,73.96,-0.2115,0.0763,0.2878,0.148376,28.426,-401.844902,-401.837806,-401.836862,-401.876374,9
106008,COC12C3C4C3C1CC24,0.8936,77.74,-0.217,0.0877,0.3047,0.160029,29.342,-385.803444,-385.796257,-385.795313,-385.834898,9
106009,COC12C3C4C3C1OC24,0.6646,70.01,-0.2307,0.0772,0.3079,0.136043,27.837,-421.726246,-421.719258,-421.718314,-421.757668,9
106010,OCC12C3C4C1CC2N34,2.7931,74.15,-0.2202,0.0593,0.2795,0.148819,28.687,-401.851159,-401.843957,-401.843013,-401.882825,9
106011,OCC12C3C4C3C1CC24,1.5292,78.07,-0.2319,0.0669,0.2988,0.160423,29.611,-385.809219,-385.801905,-385.800961,-385.840923,9
106012,OCC12C3C4C3C1OC24,2.5437,69.61,-0.2514,0.0655,0.3169,0.136549,28.05,-421.732053,-421.724978,-421.724033,-421.763735,9
106013,OCC12C3C4C3N1CC24,2.0005,73.59,-0.2243,0.0666,0.2909,0.149493,28.217,-401.846587,-401.839702,-401.838758,-401.87789,9
106014,OCC12C3CC1C1C3N21,2.245,73.53,-0.2348,0.0663,0.3011,0.149445,28.267,-401.860003,-401.853012,-401.852068,-401.891464,9
106015,OCC12C3NC1C1C3N21,2.9875,69.9,-0.2388,0.0465,0.2853,0.137869,27.685,-417.899397,-417.892377,-417.891432,-417.931106,9
106016,OCC12C3OC1C1C3N21,1.3223,65.92,-0.2515,0.0493,0.3008,0.125263,26.811,-437.778294,-437.771519,-437.770575,-437.809708,9
106017,CCC12C3C(CN13)C2=O,2.0718,75.66,-0.2334,-0.0067,0.2268,0.147559,30.396,-401.904321,-401.896362,-401.895417,-401.936957,9
106018,CCC12C3CC(C13)C2=O,3.2834,79.16,-0.2316,0.0117,0.2432,0.159395,31.221,-385.868656,-385.860529,-385.859585,-385.901584,9
106019,CCC12C3CC(N13)C2=O,2.8081,75.85,-0.2437,-0.0109,0.2328,0.14782,30.299,-401.91657,-401.908541,-401.907596,-401.949557,9
106020,CCC12C3CN(C13)C2=O,4.197,75.16,-0.2395,0.0024,0.2419,0.147642,30.325,-401.904588,-401.89657,-401.895625,-401.937537,9
106021,CCC12C3OC(C13)C2=O,3.4183,71.64,-0.2266,-0.003,0.2235,0.134818,29.963,-421.775223,-421.767261,-421.766317,-421.808203,9
106022,CNC12C3NC(C13)C2=O,3.2924,72.77,-0.2105,0.01,0.2205,0.136521,30.118,-417.933413,-417.925464,-417.924519,-417.966119,9
106023,CNC12C3OC(C13)C2=O,2.8493,68.96,-0.2169,-0.0001,0.2168,0.123523,29.493,-437.812652,-437.80476,-437.803816,-437.845395,9
106024,COC12C3CC(C13)C2=O,3.1458,72.38,-0.228,0.0036,0.2316,0.135213,29.758,-421.776934,-421.769009,-421.768065,-421.809754,9
106025,COC12C3CN(C13)C2=N,2.6888,73.76,-0.2341,0.0141,0.2483,0.13588,29.654,-417.914895,-417.907051,-417.906107,-417.947483,9
106026,COC12C3CN(C13)C2=O,4.0676,68.64,-0.2359,-0.0058,0.2301,0.123563,28.809,-437.813113,-437.805348,-437.804404,-437.845737,9
106027,COC12C3NC(C13)C2=O,3.5474,68.72,-0.2181,-0.0004,0.2177,0.123652,29.143,-437.803805,-437.795988,-437.795043,-437.836579,9
106028,COC12C3OC(C13)C2=O,2.809,64.8,-0.2199,-0.0109,0.209,0.110667,28.52,-457.682273,-457.674516,-457.673572,-457.715058,9
106029,OCC12C3C(CN13)C2=O,2.7586,68.33,-0.2434,-0.015,0.2284,0.124546,28.68,-437.824675,-437.817158,-437.816214,-437.856851,9
106030,OCC12C3CC(C13)C2=O,3.1681,71.94,-0.2408,0.0013,0.242,0.136221,29.652,-421.78867,-421.78083,-421.779886,-421.822067,9
106031,OCC12C3CC(N13)C2=O,2.0349,69.12,-0.246,-0.0118,0.2342,0.124161,29.118,-437.833981,-437.826094,-437.82515,-437.866911,9
106032,OCC12C3CN(C13)C2=O,3.0161,68.01,-0.2454,-0.0053,0.2401,0.124395,28.882,-437.823964,-437.816216,-437.815272,-437.856956,9
106033,OCC12C3NC(C13)C2=O,3.6923,68.35,-0.2284,-0.0009,0.2275,0.124504,29.182,-437.815497,-437.80771,-437.806766,-437.848824,9
106034,OCC12C3OC(C13)C2=O,2.9844,64.48,-0.2343,-0.0121,0.2222,0.111561,28.495,-457.694349,-457.686657,-457.685712,-457.727536,9
106035,CC1C2CC3C2C13CO,1.6184,81.69,-0.2443,0.0615,0.3058,0.182761,33.621,-387.036771,-387.02812,-387.027176,-387.069966,9
106036,CC1C2CC3N2C13CO,2.4605,77.8,-0.2443,0.0678,0.3121,0.172031,32.106,-403.091576,-403.083382,-403.082438,-403.124113,9
106037,CC1C2CN3C2C13CO,2.2068,77.81,-0.2408,0.0799,0.3207,0.171376,32.442,-403.079204,-403.070769,-403.069825,-403.112478,9
106038,CC1C2OC3C2C13CO,2.172,74.07,-0.2301,0.0557,0.2858,0.158337,32.293,-422.95134,-422.942868,-422.941924,-422.984497,9
106039,CC1N2CC3C2C13CO,2.4305,78.5,-0.2181,0.0654,0.2835,0.17099,32.786,-403.064469,-403.055928,-403.054984,-403.097625,9
106040,CCC12C3C(CN13)C2C,1.6099,85.42,-0.2302,0.0821,0.3123,0.194526,33.958,-367.154812,-367.146177,-367.145233,-367.187891,9
106041,CCC12C3C(CN13)C2O,1.1094,78.18,-0.231,0.0615,0.2925,0.171092,32.707,-403.079597,-403.071264,-403.07032,-403.112292,9
106042,CCC12C3CC(C13)C2C,0.2786,88.95,-0.2377,0.0879,0.3255,0.206132,34.92,-351.116377,-351.107517,-351.106572,-351.149654,9
106043,CCC12C3CC(C13)C2O,1.5897,81.43,-0.2473,0.0741,0.3214,0.182898,33.556,-387.047246,-387.038746,-387.037802,-387.080123,9
106044,CCC12C3CC(C1C)N23,1.668,85.01,-0.2353,0.0823,0.3176,0.194699,34.001,-367.169188,-367.16041,-367.159466,-367.202519,9
106045,CCC12C3CC(C1O)N23,1.5177,78.29,-0.2416,0.0644,0.306,0.171285,32.718,-403.096428,-403.087931,-403.086987,-403.129535,9
106046,CCC12C3CN(C13)C2C,1.7875,85.17,-0.2164,0.0842,0.3006,0.19441,34.136,-367.14479,-367.136039,-367.135095,-367.178024,9
106047,CCC12C3OC(C13)C2C,1.8155,81.22,-0.2238,0.084,0.3077,0.181634,33.636,-387.031811,-387.0231,-387.022156,-387.065125,9
106048,CCC12C3OC(C13)C2O,2.097,73.79,-0.2336,0.0746,0.3082,0.159137,31.631,-422.963784,-422.955715,-422.95477,-422.996358,9
106049,COC12C3CC(C13)C2C,1.216,82.0,-0.2264,0.0902,0.3165,0.182078,33.419,-387.02919,-387.02055,-387.019606,-387.062292,9
106050,COC12C3CC(C13)C2O,1.2561,74.98,-0.2348,0.0741,0.3089,0.158758,32.115,-422.958136,-422.949799,-422.948855,-422.990894,9
106051,COC12C3CN(C13)C2C,2.0356,78.23,-0.2149,0.0829,0.2979,0.170512,32.55,-403.056329,-403.047862,-403.046918,-403.089256,9
106052,COC12C3OC(C13)C2C,2.5001,74.3,-0.2246,0.0798,0.3044,0.15774,32.054,-422.943691,-422.935262,-422.934318,-422.976671,9
106053,COC12C3OC(C13)C2O,1.1529,66.7,-0.2216,0.0703,0.2919,0.135002,30.182,-458.873876,-458.865995,-458.865051,-458.906361,9
106054,OCC12C3C(CN13)C2O,1.9633,70.76,-0.2387,0.0556,0.2943,0.148253,30.89,-439.00208,-438.994188,-438.993244,-439.034273,9
106055,OCC12C3CC(C13)C2O,2.0822,74.46,-0.2438,0.0616,0.3054,0.159882,31.853,-422.968779,-422.96067,-422.959726,-423.001326,9
106056,OCC12C3CC(C1O)N23,0.8646,70.84,-0.2519,0.0647,0.3166,0.148227,31.144,-439.019053,-439.010897,-439.009953,-439.051836,9
106057,OCC12C3OC(C13)C2O,2.4295,66.62,-0.2429,0.063,0.3059,0.136094,29.948,-458.884791,-458.87711,-458.876166,-458.917063,9
106058,CC12CC3C(C1)C23CO,1.6651,82.77,-0.2298,0.0697,0.2994,0.182357,33.995,-387.040205,-387.031404,-387.03046,-387.073479,9
106059,CC12CC3C(O1)C23CO,1.4706,74.92,-0.2299,0.0706,0.3005,0.158203,32.615,-422.961043,-422.952545,-422.951601,-422.994083,9
106060,CC12CC3N(C1)C23CO,2.7568,78.54,-0.2382,0.0707,0.3088,0.171367,32.584,-403.084937,-403.076599,-403.075655,-403.117613,9
106061,CCC12C3CC1(C)CC23,0.5137,89.62,-0.2308,0.0888,0.3196,0.205907,35.236,-351.121649,-351.112692,-351.111748,-351.154963,9
106062,CCC12C3CC1(C)CN23,1.8076,85.86,-0.2264,0.0825,0.3089,0.194207,34.421,-367.163201,-367.154343,-367.153399,-367.196452,9
106063,CCC12C3CC1(C)OC23,1.813,82.04,-0.2223,0.0806,0.3029,0.18147,34.02,-387.039359,-387.030585,-387.029641,-387.072609,9
106064,CCC12C3CC1(O)CC23,0.8352,82.27,-0.2292,0.0737,0.3029,0.182119,34.207,-387.047636,-387.038831,-387.037886,-387.080912,9
106065,CCC12C3CC1(O)CN23,1.927,78.44,-0.2225,0.066,0.2886,0.170373,33.397,-403.087798,-403.079071,-403.078127,-403.121143,9
106066,COC12C3CC1(C)CC23,0.8813,82.76,-0.2106,0.0927,0.3033,0.181806,33.781,-387.029674,-387.020916,-387.019972,-387.062971,9
106067,COC12C3CC1(C)OC23,1.0854,75.3,-0.2239,0.0793,0.3032,0.157469,32.53,-422.94983,-422.941255,-422.940311,-422.982933,9
106068,COC12C3CC1(O)CC23,1.5249,75.32,-0.2247,0.0694,0.2941,0.158081,32.729,-422.956387,-422.947804,-422.946859,-422.989477,9
106069,OCC12C3CC1(O)CC23,2.3353,74.89,-0.2392,0.0608,0.2999,0.159134,32.575,-422.969105,-422.960686,-422.959741,-423.002149,9
106070,OCC12C3CC1(O)CN23,3.4079,71.19,-0.2294,0.0524,0.2818,0.147302,31.817,-439.007627,-438.999294,-438.99835,-439.040573,9
106071,CCC12C3CC1=CCC23,0.8189,89.28,-0.2055,-0.0283,0.1772,0.182835,32.317,-349.861842,-349.853738,-349.852794,-349.894374,9
106072,CCC12C3CC1=CCN23,0.7314,85.13,-0.2074,-0.0424,0.1649,0.170917,31.695,-365.894462,-365.886459,-365.885515,-365.926897,9
106073,CCC12C3CC=C1CN23,0.7242,86.07,-0.2065,-0.0337,0.1729,0.171059,31.718,-365.898731,-365.890725,-365.889781,-365.931074,9
106074,CCC12C3CN=C1OC23,3.8736,76.53,-0.2145,-0.0546,0.16,0.145944,30.814,-401.814318,-401.80629,-401.805346,-401.847072,9
106075,CNC12C3CN=C1OC23,4.4225,73.95,-0.2044,-0.0553,0.1491,0.134461,30.435,-417.848421,-417.840495,-417.839551,-417.880897,9
106076,COC12C3CC1=CCC23,1.136,82.33,-0.2085,-0.035,0.1735,0.158807,30.854,-385.771876,-385.764,-385.763056,-385.804193,9
106077,COC12C3CN=C1NC23,3.347,74.3,-0.2172,-0.0585,0.1587,0.13497,29.686,-417.844922,-417.837229,-417.836285,-417.877046,9
106078,COC12C3CN=C1OC23,3.0619,70.19,-0.2152,-0.0613,0.1538,0.121929,29.42,-437.723656,-437.715914,-437.71497,-437.75587,9
106079,OCC12C3CC1=CCC23,1.6257,82.15,-0.2132,-0.0367,0.1765,0.159626,30.93,-385.782619,-385.774784,-385.77384,-385.814995,9
106080,OCC12C3CC1=CCN23,2.3271,78.09,-0.2148,-0.0506,0.1641,0.147635,30.326,-401.814268,-401.806544,-401.8056,-401.84645,9
106081,OCC12C3CC=C1CN23,1.9419,78.63,-0.2127,-0.0385,0.1742,0.148016,30.123,-401.819157,-401.811515,-401.810571,-401.851312,9
106082,OCC12C3CN=C1NC23,3.0424,73.67,-0.2246,-0.0566,0.168,0.135761,29.812,-417.855987,-417.848274,-417.847329,-417.888282,9
106083,OCC12C3CN=C1OC23,4.8309,69.88,-0.2142,-0.0547,0.1595,0.122489,29.45,-437.731858,-437.724089,-437.723145,-437.764295,9
106084,CCC12C3CC1C(=O)C23,3.7007,79.45,-0.2319,0.0112,0.2431,0.159505,31.149,-385.868882,-385.860799,-385.859854,-385.901772,9
106085,CCC12C3CC1C(=O)N23,4.3435,75.39,-0.2444,0.0054,0.2498,0.147736,30.348,-401.917135,-401.909167,-401.908223,-401.949927,9
106086,CCC12C3CN1C(=O)C23,4.2906,75.76,-0.2419,0.0029,0.2448,0.147832,30.238,-401.908006,-401.900079,-401.899135,-401.94074,9
106087,CCC12C3N1CC2C3=O,2.8952,76.16,-0.2332,-0.0057,0.2275,0.14765,30.345,-401.905031,-401.897067,-401.896123,-401.937825,9
106088,CCC12C3NC1C(=O)C23,2.99,76.25,-0.2191,0.0023,0.2215,0.148016,30.438,-401.903837,-401.895832,-401.894888,-401.936821,9
106089,CCC12C3OC1C(=O)C23,4.0193,72.41,-0.2273,-0.0029,0.2244,0.134952,29.909,-421.775787,-421.767859,-421.766915,-421.808726,9
106090,CNC12C3NC1C(=O)C23,2.6389,73.22,-0.2195,0.0003,0.2199,0.136722,29.939,-417.939967,-417.932109,-417.931165,-417.97262,9
106091,CNC12C3OC1C(=O)C23,3.8153,69.49,-0.2273,-0.0046,0.2227,0.123637,29.441,-437.81248,-437.804684,-437.80374,-437.845103,9
106092,COC12C3CC1C(=O)C23,2.5809,72.6,-0.235,0.0054,0.2404,0.135369,29.744,-421.777048,-421.769196,-421.768251,-421.809717,9
106093,COC12C3NC1C(=O)C23,3.2992,69.38,-0.2236,-0.0039,0.2197,0.123949,28.944,-437.811348,-437.803617,-437.802673,-437.843984,9
106094,COC12C3OC1C(=O)C23,4.0828,65.66,-0.2321,-0.0087,0.2235,0.110909,28.399,-457.683434,-457.675775,-457.674831,-457.716024,9
106095,OCC12C3CC1C(=O)C23,3.6053,72.43,-0.2387,0.0037,0.2424,0.136268,29.686,-421.788809,-421.78105,-421.780106,-421.82143,9
106096,OCC12C3CC1C(=O)N23,4.1049,68.29,-0.2522,-0.001,0.2511,0.124618,28.739,-437.837552,-437.829964,-437.82902,-437.87007,9
106097,OCC12C3CN1C(=O)C23,4.2973,68.65,-0.2501,-0.0033,0.2469,0.124673,28.668,-437.82762,-437.820041,-437.819097,-437.860161,9
106098,OCC12C3N1CC2C3=O,2.1026,68.97,-0.2397,-0.0124,0.2273,0.124433,28.876,-437.824882,-437.817228,-437.816284,-437.857502,9
106099,OCC12C3NC1C(=O)C23,3.1706,69.11,-0.2263,-0.0057,0.2205,0.124793,28.991,-437.823282,-437.815616,-437.814672,-437.855859,9
106100,OCC12C3OC1C(=O)C23,3.7239,65.35,-0.2343,-0.0109,0.2234,0.111695,28.474,-457.694842,-457.687248,-457.686304,-457.72739,9
106101,CC1C2C3CC1C23CO,1.5825,82.82,-0.2311,0.07,0.3012,0.182741,33.574,-387.035992,-387.027251,-387.026307,-387.069368,9
106102,CC1C2C3CN1C23CO,2.0667,78.66,-0.2284,0.0761,0.3044,0.171502,32.488,-403.070058,-403.061639,-403.060695,-403.103176,9
106103,CC1C2C3OC1C23CO,1.7593,75.01,-0.2329,0.0748,0.3077,0.158756,32.034,-422.953926,-422.945544,-422.9446,-422.98695,9
106104,CC1C2CC3N1C23CO,1.5864,78.42,-0.2372,0.0732,0.3104,0.171532,32.457,-403.082115,-403.073722,-403.072778,-403.115172,9
106105,CC1C2N3CC1C23CO,1.716,78.45,-0.2382,0.0738,0.312,0.171507,32.456,-403.07956,-403.071122,-403.070177,-403.112705,9
106106,CCC12C3C(C)C1CN23,1.7215,85.59,-0.2287,0.0884,0.3171,0.194607,33.922,-367.158629,-367.149917,-367.148973,-367.191865,9
106107,CCC12C3C(O)C1CN23,1.6059,78.13,-0.2298,0.0648,0.2946,0.171063,32.745,-403.080874,-403.072419,-403.071474,-403.113928,9
106108,CCC12C3CC1C(C)C23,0.4189,89.52,-0.2328,0.0911,0.3238,0.206177,34.795,-351.118069,-351.109215,-351.108271,-351.15142,9
106109,CCC12C3CC1C(C)N23,1.6198,85.94,-0.2279,0.0864,0.3143,0.194698,33.931,-367.160506,-367.151881,-367.150936,-367.193477,9
106110,CCC12C3CC1C(O)C23,1.9835,81.99,-0.2382,0.0741,0.3124,0.182772,33.571,-387.041946,-387.03337,-387.032425,-387.075092,9
106111,CCC12C3CC1N(C)C23,0.7168,86.52,-0.2025,0.0945,0.297,0.194352,34.023,-367.148388,-367.139624,-367.13868,-367.181723,9
106112,CCC12C3OC1C(C)C23,1.9109,81.75,-0.2226,0.0818,0.3044,0.181875,33.481,-387.030776,-387.022093,-387.021148,-387.064108,9
106113,CCC12C3OC1C(O)C23,0.9298,74.59,-0.2254,0.0705,0.2959,0.158484,32.156,-422.952985,-422.9446,-422.943656,-422.986113,9
106114,CN1C2C3CC1C23CO,1.931,79.29,-0.2108,0.0806,0.2915,0.171156,32.611,-403.069543,-403.061077,-403.060133,-403.102608,9
106115,CNC12C3OC1C(O)C23,1.5583,71.81,-0.2213,0.0699,0.2912,0.147313,31.561,-438.991613,-438.983399,-438.982455,-439.02441,9
106116,COC12C3CC1C(C)C23,1.0348,82.69,-0.2268,0.0944,0.3212,0.182328,33.231,-387.028559,-387.020009,-387.019064,-387.061559,9
106117,COC12C3CC1C(O)C23,2.4335,75.11,-0.2353,0.086,0.3213,0.158909,31.972,-422.952616,-422.944351,-422.943407,-422.98542,9
106118,COC12C3CC1N(C)C23,0.4928,79.45,-0.2056,0.0901,0.2957,0.170406,32.549,-403.058413,-403.049935,-403.048991,-403.091367,9
106119,COC12C3NC1C(O)C23,1.4653,71.4,-0.217,0.0755,0.2925,0.147544,31.224,-438.98943,-438.981272,-438.980327,-439.022193,9
106120,COC12C3OC1C(C)C23,1.0608,75.1,-0.2247,0.079,0.3036,0.158001,31.929,-422.941746,-422.933358,-422.932414,-422.974723,9
106121,COC12C3OC1C(O)C23,1.0234,67.94,-0.2282,0.0689,0.2971,0.134539,30.614,-458.862513,-458.85442,-458.853476,-458.895254,9
106122,OCC12C3C(O)C1CN23,0.183,70.91,-0.238,0.0551,0.293,0.147944,31.196,-439.00193,-438.993818,-438.992874,-439.034792,9
106123,OCC12C3CC1C(O)C23,1.9807,74.92,-0.2462,0.0654,0.3116,0.159565,32.151,-422.962849,-422.954584,-422.95364,-422.995683,9
106124,OCC12C3OC1C(O)C23,2.0932,67.62,-0.2254,0.061,0.2865,0.134974,30.886,-458.870811,-458.862582,-458.861638,-458.9039,9
106125,CCC12C3CC1C=CC23,0.537,86.12,-0.2158,0.0213,0.2371,0.184123,31.798,-349.935087,-349.927223,-349.926279,-349.96735,9
106126,CCC12C3CC1N=CN23,2.0541,77.81,-0.2418,-0.0033,0.2385,0.160839,29.9,-382.037555,-382.029955,-382.029011,-382.069725,9
106127,CCC12C3OC1C=CC23,1.7712,78.6,-0.2217,0.0025,0.2242,0.15968,30.573,-385.849797,-385.842105,-385.841161,-385.882053,9
106128,COC12C3CC1C=CC23,0.6888,79.43,-0.2184,0.0195,0.2379,0.160212,30.279,-385.848504,-385.84092,-385.839976,-385.880432,9
106129,COC12C3NC1C=CC23,1.6971,76.41,-0.22,0.0085,0.2284,0.148742,29.674,-401.889546,-401.882058,-401.881114,-401.921418,9
106130,COC12C3OC1C=CC23,2.1344,72.12,-0.2293,-0.0017,0.2276,0.135683,29.128,-421.761622,-421.754183,-421.753239,-421.793526,9
106131,OCC12C3C=CC1CN23,1.3608,75.37,-0.23,-0.0008,0.2292,0.14931,29.471,-401.896347,-401.888952,-401.888007,-401.928325,9
106132,OCC12C3CC1C=CC23,1.4604,79.01,-0.2228,0.0144,0.2372,0.160981,30.342,-385.856266,-385.848728,-385.847784,-385.888239,9
106133,OCC12C3CC1N=CN23,2.3257,70.67,-0.2478,-0.0097,0.2382,0.137716,28.386,-417.957568,-417.950301,-417.949357,-417.989547,9
106134,OCC12C3OC1C=CC23,1.6474,71.56,-0.2283,-0.0043,0.2241,0.136527,29.109,-421.770218,-421.762852,-421.761908,-421.802154,9
106135,CC12CC3CC1C23CO,1.6207,83.18,-0.2266,0.0668,0.2933,0.182591,33.863,-387.040215,-387.031416,-387.030472,-387.073442,9
106136,CC12CC3CN1C23CO,1.7542,78.9,-0.2351,0.0758,0.311,0.171183,32.836,-403.085984,-403.077461,-403.076517,-403.11913,9
106137,CC12CC3OC1C23CO,2.0471,75.22,-0.2283,0.0712,0.2995,0.158462,32.438,-422.955274,-422.946765,-422.94582,-422.98839,9
106138,CC12CN3CC1C23CO,2.0974,78.88,-0.2258,0.0703,0.2961,0.171317,32.769,-403.072337,-403.063812,-403.062868,-403.10554,9
106139,CC12OC3CC1C23CO,2.6056,75.61,-0.22,0.06,0.2801,0.158259,32.572,-422.957538,-422.948914,-422.94797,-422.990755,9
106140,CCC12C3CC1CC23C,0.4649,90.06,-0.2281,0.0901,0.3181,0.205999,35.154,-351.121352,-351.112364,-351.11142,-351.154775,9
106141,CCC12C3CC1CC23O,0.9015,82.58,-0.2299,0.0804,0.3103,0.182445,33.96,-387.043605,-387.034937,-387.033993,-387.076757,9
106142,CCC12C3CC1OC23C,1.845,82.44,-0.2203,0.0858,0.3061,0.181706,33.868,-387.038901,-387.030096,-387.029152,-387.072289,9
106143,CCC12C3CN1C2(C)C3,1.5653,86.28,-0.2257,0.0886,0.3143,0.194182,34.435,-367.164594,-367.15569,-367.154746,-367.198017,9
106144,CCC12C3CN1CC23C,1.6999,86.24,-0.2162,0.0884,0.3045,0.194359,34.346,-367.15147,-367.142577,-367.141633,-367.184876,9
106145,CCC12C3CN1CC23O,1.9478,78.93,-0.2154,0.0729,0.2883,0.170893,33.08,-403.072913,-403.064402,-403.063458,-403.105906,9
106146,CCC12C3OC1CC23C,1.9997,82.42,-0.2199,0.0807,0.3006,0.181662,33.859,-387.034648,-387.025802,-387.024858,-387.068153,9
106147,CCC12C3OC1CC23O,0.8564,74.9,-0.2154,0.0704,0.2857,0.158205,32.596,-422.955843,-422.947373,-422.946428,-422.988951,9
106148,CNC12C3OC1CC23O,0.9774,72.14,-0.2113,0.0692,0.2805,0.146788,32.187,-438.992282,-438.983904,-438.98296,-439.02513,9
106149,COC12C3CC1CC23C,0.9253,83.19,-0.2242,0.0926,0.3168,0.182032,33.663,-387.031856,-387.023095,-387.022151,-387.065037,9
106150,COC12C3CC1CC23O,1.9405,75.77,-0.2229,0.0778,0.3007,0.158429,32.464,-422.95138,-422.942971,-422.942027,-422.984205,9
106151,COC12C3CC1OC23C,2.2787,75.79,-0.2278,0.0846,0.3124,0.157744,32.363,-422.949022,-422.940462,-422.939518,-422.982125,9
106152,COC12C3NC1CC23O,1.6151,72.03,-0.2072,0.073,0.2802,0.147128,31.698,-438.988665,-438.980367,-438.979423,-439.02146,9
106153,COC12C3OC1CC23C,1.1197,75.71,-0.2211,0.0791,0.3002,0.157765,32.343,-422.945488,-422.936899,-422.935955,-422.978644,9
106154,COC12C3OC1CC23O,0.4362,68.25,-0.2161,0.066,0.2821,0.134201,31.109,-458.864136,-458.855927,-458.854983,-458.896879,9
106155,OCC12C3CC1CC23O,0.5311,75.99,-0.2339,0.072,0.3059,0.158989,32.668,-422.96318,-422.95472,-422.953775,-422.996195,9
106156,OCC12C3CN1CC23O,2.6038,71.61,-0.2239,0.066,0.2899,0.147781,31.539,-438.993435,-438.985247,-438.984303,-439.026355,9
106157,OCC12C3OC1CC23O,1.9959,67.75,-0.2236,0.0643,0.2879,0.134936,31.199,-458.876163,-458.868006,-458.867061,-458.908956,9
106158,CCC12C3CC1CC2C3,0.3551,88.49,-0.2494,0.0799,0.3293,0.207418,33.199,-351.126806,-351.118579,-351.117635,-351.159369,9
106159,CCC12C3CC1OC2C3,1.8961,81.4,-0.2335,0.0782,0.3116,0.183473,31.654,-387.050153,-387.042188,-387.041243,-387.08254,9
106160,CCC12C3CN1CC2O3,1.0134,77.73,-0.2104,0.0624,0.2728,0.171785,30.787,-403.082368,-403.074575,-403.073631,-403.114596,9
106161,COC12C3CC1CC2C3,0.9883,81.54,-0.2261,0.0815,0.3076,0.183699,31.619,-387.041649,-387.033729,-387.032785,-387.073816,9
106162,COC12C3CC1OC2C3,1.0367,74.6,-0.2391,0.0706,0.3097,0.159679,30.086,-422.964224,-422.956548,-422.955604,-422.996288,9
106163,OCC12C3CC1CC2C3,1.4906,81.86,-0.2473,0.0707,0.3181,0.184018,31.897,-387.046928,-387.038907,-387.037962,-387.079349,9
106164,OCC12C3CC1CN2C3,2.2904,77.61,-0.2152,0.0715,0.2867,0.17321,30.382,-403.083866,-403.076332,-403.075388,-403.115755,9
106165,OCC12C3CC1OC2C3,3.1326,74.72,-0.2322,0.0645,0.2967,0.159964,30.351,-422.969083,-422.961321,-422.960377,-423.001389,9
106166,OCC12C3CN1CC2O3,1.1119,70.58,-0.2225,0.0541,0.2766,0.14906,28.909,-439.004013,-438.996721,-438.995777,-439.035775,9
106167,CCC12C3CC1CCC23,0.3319,88.23,-0.2387,0.0819,0.3206,0.208157,33.161,-351.149829,-351.141574,-351.14063,-351.182552,9
106168,CCC12C3CC1COC23,1.7518,81.14,-0.2214,0.0824,0.3039,0.184006,31.629,-387.066966,-387.058946,-387.058002,-387.099582,9
106169,CCC12C3CC1OCC23,1.6468,81.18,-0.2323,0.0861,0.3183,0.18413,31.626,-387.069722,-387.061685,-387.06074,-387.102369,9
106170,CCC12C3CCC1OC23,1.8276,81.04,-0.2193,0.0867,0.306,0.183918,31.755,-387.066985,-387.058929,-387.057985,-387.09966,9
106171,CCC12C3COC1CN23,0.8479,77.49,-0.2288,0.0834,0.3122,0.172351,30.858,-403.107238,-403.099335,-403.09839,-403.139804,9
106172,CCC12C3OC1COC23,2.4457,73.7,-0.2142,0.0694,0.2836,0.15969,30.18,-422.978705,-422.970911,-422.969967,-423.011266,9
106173,CNC12C3OC1COC23,2.6558,70.96,-0.2049,0.0716,0.2765,0.148413,29.64,-439.013513,-439.005829,-439.004885,-439.045968,9
106174,COC12C3CC1CCC23,1.0777,81.17,-0.2287,0.0821,0.3108,0.184233,31.623,-387.060879,-387.052901,-387.051957,-387.093297,9
106175,COC12C3CC1COC23,1.2758,74.17,-0.2174,0.0845,0.3019,0.159931,30.164,-422.977213,-422.969433,-422.968489,-423.009613,9
106176,COC12C3CC1OCC23,0.9983,74.17,-0.2233,0.0893,0.3126,0.160117,30.129,-422.979938,-422.972166,-422.971222,-423.012289,9
106177,COC12C3CCC1OC23,0.9885,74.24,-0.2198,0.0815,0.3014,0.159985,30.226,-422.977813,-422.970039,-422.969095,-423.010098,9
106178,COC12C3NC1COC23,1.5854,70.55,-0.2074,0.0815,0.2889,0.148636,29.321,-439.013991,-439.00637,-439.005426,-439.046293,9
106179,COC12C3OC1COC23,2.2886,66.91,-0.2183,0.0657,0.284,0.135514,28.776,-458.887753,-458.880169,-458.879225,-458.920115,9
106180,OCC12C3CC1CCC23,1.4156,81.72,-0.244,0.0724,0.3164,0.184802,31.821,-387.069969,-387.061933,-387.060989,-387.102562,9
106181,OCC12C3CC1CCN23,1.5272,77.37,-0.2377,0.0725,0.3102,0.173326,30.759,-403.112311,-403.104547,-403.103603,-403.14477,9
106182,OCC12C3CC1COC23,0.9917,74.04,-0.2288,0.0684,0.2972,0.160871,30.185,-422.988269,-422.980574,-422.97963,-423.020566,9
106183,OCC12C3CC1OCC23,2.3352,74.08,-0.2375,0.072,0.3095,0.160927,30.216,-422.990215,-422.982477,-422.981533,-423.022619,9
106184,OCC12C3CCC1CN23,1.8819,77.26,-0.2276,0.0767,0.3043,0.173441,30.785,-403.111868,-403.10412,-403.103176,-403.144194,9
106185,OCC12C3CCC1OC23,1.6502,73.89,-0.2267,0.0777,0.3044,0.160691,30.337,-422.988794,-422.981057,-422.980113,-423.021118,9
106186,OCC12C3COC1CN23,1.256,70.25,-0.2378,0.0694,0.3072,0.149275,29.293,-439.0289,-439.021369,-439.020424,-439.061153,9
106187,OCC12C3NC1COC23,1.9826,70.8,-0.2075,0.0633,0.2707,0.149308,29.459,-439.024452,-439.016805,-439.015861,-439.056843,9
106188,OCC12C3OC1COC23,1.4297,66.68,-0.2212,0.0606,0.2817,0.136492,28.749,-458.899465,-458.891979,-458.891035,-458.93175,9
106189,CCC12C3C4CC1N2C34,1.6694,80.87,-0.2182,0.0857,0.3038,0.172716,30.122,-365.965632,-365.958227,-365.957283,-365.9974,9
106190,CCC12C3C4CN1C2C34,1.4358,81.06,-0.2198,0.0822,0.302,0.172553,30.184,-365.964064,-365.956614,-365.95567,-365.995949,9
106191,CCC12C3CC4C(C13)N24,1.5736,80.96,-0.2193,0.0793,0.2985,0.172641,30.14,-365.966405,-365.958946,-365.958002,-365.998338,9
106192,CCC12C3CC4C(C14)C23,0.139,84.62,-0.2125,0.0883,0.3008,0.184243,31.061,-349.920669,-349.913078,-349.912134,-349.952694,9
106193,CCC12C3CC4C1N4C23,1.9026,80.69,-0.2182,0.076,0.2942,0.17261,30.115,-365.963291,-365.955806,-365.954862,-365.995321,9
106194,CCC12C3CN4C(C13)C24,1.7235,80.75,-0.2192,0.076,0.2952,0.172654,30.082,-365.961259,-365.953815,-365.952871,-365.993196,9
106195,CCC12C3OC4C(C14)C23,1.3996,76.69,-0.2253,0.0841,0.3094,0.160179,29.481,-385.836935,-385.829623,-385.828678,-385.868833,9
106196,COC12C3CC4C(C14)C23,1.1016,77.58,-0.218,0.0909,0.309,0.160221,29.541,-385.831437,-385.824127,-385.823183,-385.863152,9
106197,COC12C3CC4C1N4C23,2.5965,73.76,-0.2203,0.0758,0.2961,0.148635,28.559,-401.873135,-401.865949,-401.865005,-401.904802,9
106198,COC12C3CN4C(C13)C24,1.3047,73.72,-0.224,0.0759,0.2999,0.148538,28.609,-401.87085,-401.863641,-401.862697,-401.902576,9
106199,COC12C3OC4C(C14)C23,0.8067,69.7,-0.2191,0.0865,0.3056,0.136112,27.994,-421.746574,-421.739527,-421.738582,-421.77818,9
106200,OCC12C3C4CC1N2C34,2.6834,73.51,-0.2293,0.0718,0.3011,0.149832,28.282,-401.888899,-401.881995,-401.881051,-401.920116,9
106201,OCC12C3C4CN1C2C34,2.9168,73.79,-0.2307,0.0721,0.3028,0.149731,28.327,-401.887094,-401.880175,-401.879231,-401.918351,9
106202,OCC12C3CC4C(C13)N24,2.3094,73.69,-0.2293,0.0648,0.2941,0.1496,28.531,-401.887582,-401.880476,-401.879532,-401.919345,9
106203,OCC12C3CC4C(C14)C23,1.5854,77.36,-0.2207,0.0648,0.2855,0.160881,29.77,-385.840935,-385.83355,-385.832605,-385.87292,9
106204,OCC12C3CC4C1N4C23,0.8589,73.52,-0.2256,0.0543,0.2799,0.149302,28.787,-401.882972,-401.875716,-401.874772,-401.914899,9
106205,OCC12C3CN4C(C13)C24,2.2611,74.06,-0.2192,0.0677,0.287,0.149132,28.805,-401.880527,-401.873268,-401.872324,-401.912339,9
106206,OCC12C3OC4C(C14)C23,2.2012,69.43,-0.2336,0.0588,0.2924,0.136807,28.187,-421.756418,-421.74929,-421.748346,-421.788334,9
106207,CCC12C=CC3C1CC23,0.1589,86.45,-0.2168,0.0089,0.2257,0.183641,31.706,-349.903749,-349.896052,-349.895108,-349.935718,9
106208,CCC12C=CC3C1CN23,1.5298,82.76,-0.2118,-0.0046,0.2072,0.172026,30.945,-365.933823,-365.926239,-365.925295,-365.965694,9
106209,CCC12C=CC3C1OC23,1.709,78.75,-0.2304,-0.0058,0.2246,0.158999,30.666,-385.81623,-385.808639,-385.807694,-385.848131,9
106210,COC12C=CC3C1CC23,1.0456,79.38,-0.2229,0.0046,0.2275,0.159809,30.087,-385.82141,-385.813975,-385.813031,-385.85309,9
106211,COC12C=CC3C1NC23,1.4517,75.99,-0.2251,-0.0008,0.2243,0.148218,29.526,-401.851956,-401.844622,-401.843678,-401.883646,9
106212,COC12C=CC3C1OC23,2.447,71.85,-0.2266,-0.0101,0.2165,0.134954,29.114,-421.72822,-421.720841,-421.719897,-421.760028,9
106213,OCC12C=CC3C1CC23,1.3789,79.66,-0.2163,0.0112,0.2275,0.160192,30.386,-385.823692,-385.81621,-385.815266,-385.855581,9
106214,OCC12C=CC3C1CN23,2.3596,75.47,-0.2233,-0.0105,0.2128,0.149136,29.228,-401.855885,-401.848735,-401.847791,-401.887387,9
106215,OCC12C=CC3C1OC23,1.4276,71.44,-0.2345,-0.0092,0.2254,0.13566,29.367,-421.736399,-421.729032,-421.728088,-421.768189,9
106216,CCC12C=CC3CC1C23,0.3821,86.56,-0.2164,0.0206,0.237,0.183962,31.844,-349.932195,-349.924427,-349.923483,-349.964186,9
106217,CCC12C=CC3CC1N23,1.54,82.62,-0.2107,0.0052,0.2159,0.172566,30.892,-365.979085,-365.971444,-365.9705,-366.011003,9
106218,CCC12C=CC3OC1C23,1.6358,79.21,-0.2205,0.002,0.2225,0.159543,30.6,-385.846935,-385.839324,-385.83838,-385.878958,9
106219,COC12C=CC3CC1C23,1.0619,79.5,-0.2196,0.0159,0.2355,0.159897,30.337,-385.843833,-385.836301,-385.835356,-385.875621,9
106220,COC12C=CC3OC1C23,0.8665,72.21,-0.2161,-0.0032,0.2129,0.135475,29.119,-421.757414,-421.750056,-421.749112,-421.789114,9
106221,OCC12C=CC3CC1C23,1.4377,79.8,-0.218,0.0214,0.2394,0.160564,30.477,-385.852553,-385.845003,-385.844059,-385.884491,9
106222,OCC12C=CC3CC1N23,2.4117,75.05,-0.2204,0.0003,0.2206,0.149544,29.25,-401.901764,-401.894486,-401.893542,-401.933513,9
106223,OCC12C=CC3CN1C23,2.4597,75.67,-0.2324,0.0,0.2324,0.14933,29.334,-401.89502,-401.88774,-401.886796,-401.926818,9
106224,OCC12C=CC3OC1C23,1.9117,71.9,-0.2277,-0.005,0.2227,0.136116,29.334,-421.76676,-421.759311,-421.758367,-421.798886,9
106225,CC1C2CC=CC12CO,1.5308,83.42,-0.2285,0.0169,0.2455,0.18261,34.669,-387.085207,-387.076141,-387.075197,-387.118938,9
106226,CC1C2OC=NC12CO,1.8535,71.16,-0.2449,0.0056,0.2505,0.14785,31.567,-439.077941,-439.069471,-439.068526,-439.111158,9
106227,CC1N2CC=CC12CO,2.2094,79.51,-0.2191,0.0097,0.2288,0.171138,33.484,-403.126286,-403.117597,-403.116653,-403.159587,9
106228,CCC12C=CCC1C2C,0.1568,90.75,-0.2213,0.0238,0.2451,0.206046,35.907,-351.164608,-351.1554,-351.154456,-351.198179,9
106229,CCC12C=CCC1C2O,1.6003,83.33,-0.2214,0.0107,0.2321,0.182643,34.48,-387.089069,-387.080242,-387.079298,-387.122283,9
106230,CCC12N=COC1C2C,1.3025,78.37,-0.2376,0.0175,0.255,0.170923,33.149,-403.155372,-403.146511,-403.145567,-403.188977,9
106231,CCC12N=COC1C2O,1.1941,71.03,-0.2393,0.0102,0.2495,0.147153,31.96,-439.076769,-439.068095,-439.067151,-439.110278,9
106232,CN1C2CC=CC12CO,2.0515,79.92,-0.2265,0.0075,0.234,0.17103,33.523,-403.121993,-403.113242,-403.112298,-403.155419,9
106233,COC12C=CCC1C2C,1.0448,83.7,-0.2256,0.0191,0.2447,0.181976,34.401,-387.077519,-387.068555,-387.067611,-387.110787,9
106234,COC12C=CCC1C2O,1.2669,76.32,-0.2239,0.0063,0.2302,0.158532,33.013,-423.001082,-422.992471,-422.991527,-423.034048,9
106235,OCC12C=CCC1C2O,1.6602,76.02,-0.2253,0.0052,0.2306,0.159448,33.034,-423.009752,-423.001244,-423.0003,-423.042748,9
106236,OCC12N=CNC1C2O,1.5983,67.81,-0.2137,0.0142,0.2279,0.13644,31.945,-455.120919,-455.112463,-455.111518,-455.153919,9
106237,OCC12N=COC1C2O,0.7565,63.69,-0.2399,0.0018,0.2417,0.12404,30.522,-474.99603,-474.987771,-474.986826,-475.029075,9
106238,CC1C2C(=N)OC12CO,3.06,74.19,-0.2579,0.0178,0.2756,0.146432,33.184,-439.053646,-439.044682,-439.043738,-439.087523,9
106239,CC1C2C(=O)CC12CO,4.7509,77.12,-0.2337,-0.0045,0.2292,0.157679,34.083,-423.014874,-423.005719,-423.004775,-423.048798,9
106240,CC1C2C(=O)NC12CO,4.3358,72.71,-0.2443,0.0078,0.2521,0.14677,33.278,-439.074835,-439.065878,-439.064934,-439.108543,9
106241,CC1C2C(=O)OC12CO,4.2562,68.86,-0.273,0.0001,0.2732,0.134407,32.181,-458.95751,-458.948718,-458.947774,-458.991229,9
106242,CC1N2C(=O)CC12CO,3.638,72.24,-0.2474,-0.0118,0.2356,0.14647,32.937,-439.067227,-439.058423,-439.057479,-439.100718,9
106243,CCC12CC(=O)C1C2C,3.5699,84.1,-0.2353,-0.0053,0.23,0.181039,35.43,-387.095038,-387.085611,-387.084667,-387.129307,9
106244,CCC12CC(=O)C1C2O,3.2547,77.08,-0.2366,-0.0056,0.231,0.157568,34.115,-423.02011,-423.011013,-423.010069,-423.05403,9
106245,CCC12CC(=O)C1N2C,2.7631,80.78,-0.2273,-0.0175,0.2098,0.169046,34.628,-403.125814,-403.116499,-403.115555,-403.160021,9
106246,CCC12CC(=O)N1C2C,4.2515,79.73,-0.2398,-0.0054,0.2344,0.169361,34.64,-403.144884,-403.135594,-403.13465,-403.179005,9
106247,CCC12NC(=O)C1C2C,4.0184,80.06,-0.2407,0.0117,0.2524,0.170128,34.596,-403.156123,-403.146912,-403.145967,-403.190062,9
106248,CCC12NC(=O)C1C2O,3.622,73.01,-0.2453,0.0078,0.2531,0.146653,33.221,-439.079877,-439.070993,-439.070048,-439.113517,9
106249,CCC12OC(=N)C1C2C,3.0513,81.62,-0.2539,0.023,0.2769,0.169747,34.54,-403.136137,-403.126897,-403.125953,-403.170171,9
106250,CCC12OC(=N)C1C2O,3.015,74.41,-0.2504,0.0146,0.265,0.146345,33.084,-439.058297,-439.049512,-439.048568,-439.091845,9
106251,CCC12OC(=O)C1C2C,4.3835,76.26,-0.2691,0.0052,0.2742,0.157781,33.486,-423.040052,-423.031018,-423.030074,-423.073913,9
106252,CCC12OC(=O)C1C2O,3.9992,69.15,-0.2654,-0.004,0.2614,0.134346,32.022,-458.962482,-458.953887,-458.952943,-458.995911,9
106253,CN1C2C(=O)CC12CO,2.1395,73.44,-0.2338,-0.0238,0.21,0.145881,33.168,-439.045784,-439.036761,-439.035817,-439.079913,9
106254,COC12CC(=O)C1C2C,3.776,77.06,-0.2397,-0.0104,0.2293,0.156896,33.947,-423.00611,-422.996895,-422.995951,-423.040228,9
106255,COC12CC(=O)C1C2O,3.1757,70.08,-0.2419,-0.0111,0.2308,0.133346,32.657,-458.930799,-458.921889,-458.920945,-458.964648,9
106256,OCC12CC(=O)C1C2O,3.3345,69.8,-0.2429,-0.0131,0.2298,0.134315,32.686,-458.939911,-458.931127,-458.930183,-458.973577,9
106257,OCC12NC(=O)C1C2O,3.629,65.54,-0.2486,0.0041,0.2527,0.123296,31.917,-474.998631,-474.990003,-474.989059,-475.032043,9
106258,OCC12OC(=N)C1C2O,2.6491,67.02,-0.2543,0.0091,0.2634,0.122895,31.8,-474.975781,-474.967221,-474.966277,-475.009247,9
106259,OCC12OC(=O)C1C2O,4.1782,61.94,-0.2762,-0.0025,0.2737,0.110715,30.898,-494.877366,-494.868877,-494.867932,-494.910839,9
106260,CC12CC(CO)(C1)C2=O,2.9611,76.39,-0.2395,0.0087,0.2482,0.15818,33.661,-422.998914,-422.989861,-422.988917,-423.03279,9
106261,CC12CC(CO)(N1)C2=O,2.9044,73.14,-0.2478,-0.0034,0.2444,0.146172,33.23,-439.028616,-439.019589,-439.018645,-439.062529,9
106262,CC12CC(CO)(O1)C2=O,2.0369,69.69,-0.2523,-0.0102,0.2422,0.133056,32.929,-458.909665,-458.900574,-458.89963,-458.943867,9
106263,CCC12CC(C)(C1)C2=O,2.8152,83.67,-0.2294,0.0178,0.2472,0.181281,35.237,-387.078531,-387.069114,-387.06817,-387.112666,9
106264,CCC12CC(C)(N1)C2=O,3.3086,80.52,-0.2386,0.0051,0.2437,0.169331,34.75,-403.109767,-403.100415,-403.099471,-403.143829,9
106265,CCC12CC(C)(O1)C2=O,2.5665,76.98,-0.2436,-0.0021,0.2415,0.156272,34.416,-422.992465,-422.98308,-422.982136,-423.026632,9
106266,CCC12CC(O)(C1)C2=O,1.7163,75.89,-0.237,0.0083,0.2453,0.157531,34.143,-423.002846,-422.993556,-422.992612,-423.037118,9
106267,COC12CC(C)(C1)C2=O,2.3109,76.63,-0.2235,0.0106,0.2341,0.157365,33.706,-422.992653,-422.983446,-422.982502,-423.0267,9
106268,COC12CC(O)(C1)C2=O,1.1742,68.88,-0.2296,0.0013,0.2309,0.133543,32.648,-458.914072,-458.90501,-458.904066,-458.948176,9
106269,OCC12CC(O)(C1)C2=O,2.0401,68.77,-0.2432,0.0002,0.2434,0.134382,32.598,-458.923024,-458.914093,-458.913149,-458.957066,9
106270,CC12CC(CO)(C1)C2O,1.9686,79.17,-0.2446,0.0645,0.3091,0.181052,36.448,-424.176002,-424.166408,-424.165464,-424.210081,9
106271,CC12CC(CO)(O1)C2O,1.7997,72.06,-0.2522,0.0684,0.3207,0.157299,34.543,-460.10176,-460.092733,-460.091789,-460.135212,9
106272,CC1C2(C)CC1(CO)C2,1.309,87.1,-0.2614,0.0765,0.3379,0.204485,37.639,-388.247574,-388.237698,-388.236754,-388.281889,9
106273,CC1C2(C)CC1(CO)O2,2.4691,79.34,-0.2377,0.0785,0.3162,0.180334,36.386,-424.169913,-424.160339,-424.159395,-424.203899,9
106274,CC1C2(O)CC1(CO)C2,1.4442,79.48,-0.2514,0.0734,0.3248,0.181119,36.393,-424.17471,-424.16515,-424.164206,-424.208728,9
106275,CCC12CC(C)(C1)C2C,0.1295,93.95,-0.2742,0.0894,0.3635,0.227885,38.942,-352.32849,-352.318384,-352.31744,-352.363023,9
106276,CCC12CC(C)(C1)C2O,1.4056,86.45,-0.2433,0.0728,0.3161,0.204396,37.742,-388.25638,-388.246548,-388.245603,-388.290642,9
106277,CCC12CC(C)(O1)C2C,1.5659,86.69,-0.2274,0.0916,0.3189,0.203358,37.937,-388.25145,-388.24153,-388.240586,-388.285694,9
106278,CCC12CC(C)(O1)C2O,1.6127,79.39,-0.2442,0.085,0.3292,0.18037,36.09,-424.18168,-424.172254,-424.17131,-424.215581,9
106279,CCC12CC(O)(C1)C2C,1.2589,86.3,-0.2528,0.0818,0.3345,0.204557,37.676,-388.255465,-388.245695,-388.24475,-388.289655,9
106280,CCC12CC(O)(C1)C2O,1.3323,78.91,-0.2565,0.0739,0.3304,0.18111,36.394,-424.184084,-424.174608,-424.173663,-424.217968,9
106281,COC12CC(C)(C1)C2C,1.0127,87.01,-0.2438,0.0913,0.3351,0.20411,37.332,-388.246577,-388.236709,-388.235765,-388.280976,9
106282,COC12CC(C)(C1)C2O,1.2918,79.59,-0.2486,0.0841,0.3327,0.180752,36.01,-424.174991,-424.165451,-424.164507,-424.209031,9
106283,COC12CC(O)(C1)C2C,2.1059,79.36,-0.2394,0.0758,0.3152,0.180697,36.105,-424.170354,-424.160823,-424.159879,-424.204397,9
106284,COC12CC(O)(C1)C2O,3.7039,71.88,-0.2448,0.0661,0.311,0.15688,35.045,-460.095166,-460.085816,-460.084871,-460.129094,9
106285,OCC12CC(O)(C1)C2O,0.4938,72.09,-0.2556,0.073,0.3286,0.15765,35.124,-460.103341,-460.094059,-460.093115,-460.137078,9
106286,CC12CC(CO)(C1)C=C2,1.35,83.62,-0.2192,0.0203,0.2395,0.182064,34.664,-387.057178,-387.048426,-387.047482,-387.09018,9
106287,CC12CC(CO)(O1)C=C2,2.3248,75.45,-0.2365,0.0003,0.2367,0.157991,33.268,-422.982919,-422.974461,-422.973517,-423.015694,9
106288,CCC12CC(C)(C1)C=C2,0.1435,90.51,-0.2199,0.0177,0.2376,0.205457,36.008,-351.137032,-351.128059,-351.127115,-351.170131,9
106289,CCC12CC(C)(O1)C=C2,1.4783,82.85,-0.2288,0.0054,0.2342,0.181043,34.852,-387.061409,-387.052578,-387.051634,-387.09447,9
106290,CCC12CC(O)(C1)C=C2,1.3205,82.85,-0.226,0.012,0.2381,0.181872,34.859,-387.062413,-387.053717,-387.052773,-387.095271,9
106291,COC12CC(C)(C1)C=C2,1.0716,83.48,-0.2262,0.0133,0.2395,0.181636,34.392,-387.053268,-387.044584,-387.04364,-387.086083,9
106292,COC12CC(O)(C1)C=C2,1.1637,75.86,-0.2315,0.0075,0.239,0.157994,33.258,-422.977415,-422.969019,-422.968075,-423.009959,9
106293,OCC12CC(O)(C1)C=C2,2.1232,76.01,-0.2251,0.0143,0.2394,0.158498,33.504,-422.982593,-422.974133,-422.973189,-423.015325,9
106294,CC12CC(CO)(C1)CC2,1.2797,85.84,-0.2606,0.0751,0.3357,0.206524,35.765,-388.28896,-388.279958,-388.279014,-388.322144,9
106295,CC12CC(CO)(C1)CO2,2.6727,78.78,-0.231,0.0678,0.2989,0.182282,34.423,-424.208337,-424.199541,-424.198597,-424.241422,9
106296,CC12CC(CO)(C1)OC2,2.5596,78.4,-0.2453,0.0778,0.3232,0.182809,34.059,-424.211081,-424.202508,-424.201564,-424.243825,9
106297,CC12CC(CO)(CC1)O2,2.2776,78.0,-0.2467,0.0749,0.3216,0.182647,34.314,-424.218664,-424.209991,-424.209047,-424.251571,9
106298,CCC12CC(C)(C1)CC2,0.0547,92.71,-0.2766,0.0835,0.3601,0.229936,37.069,-352.368253,-352.359034,-352.35809,-352.401616,9
106299,CCC12CC(C)(C1)CO2,1.5167,85.78,-0.2328,0.0855,0.3183,0.205694,35.733,-388.289089,-388.280069,-388.279125,-388.322296,9
106300,CCC12CC(C)(C1)OC2,1.6092,85.6,-0.2321,0.0797,0.3118,0.205686,35.739,-388.287961,-388.278942,-388.277998,-388.321235,9
106301,CCC12CC(C)(CC1)O2,1.3992,85.41,-0.2373,0.0862,0.3235,0.205647,35.927,-388.296652,-388.287564,-388.28662,-388.329984,9
106302,CCC12CC(O)(C1)CC2,1.3441,85.12,-0.2483,0.0779,0.3262,0.206463,35.888,-388.29406,-388.285128,-388.284184,-388.327163,9
106303,CCC12CC(O)(C1)CO2,1.1683,78.26,-0.2382,0.0631,0.3012,0.182124,34.568,-424.212827,-424.204099,-424.203155,-424.245767,9
106304,COC12CC(C)(C1)CC2,1.0856,85.78,-0.2397,0.0838,0.3235,0.20613,35.479,-388.284718,-388.27576,-388.274816,-388.317887,9
106305,COC12CC(C)(C1)OC2,1.3194,78.71,-0.2376,0.0773,0.3149,0.181731,34.21,-424.202492,-424.193691,-424.192746,-424.235658,9
106306,COC12CC(O)(C1)CC2,1.44,78.23,-0.2419,0.0756,0.3175,0.182556,34.326,-424.20965,-424.200959,-424.200015,-424.242611,9
106307,OCC12CC(O)(C1)CC2,1.9578,78.32,-0.2498,0.0721,0.3219,0.183029,34.587,-424.214924,-424.206206,-424.205262,-424.247857,9
106308,OCC12CC(O)(C1)CO2,2.6232,71.0,-0.2509,0.0557,0.3066,0.159179,32.906,-460.134655,-460.126368,-460.125424,-460.167144,9
106309,CC1C2C(C)CC12CO,1.5626,86.18,-0.2442,0.0736,0.3178,0.205166,37.58,-388.26188,-388.252005,-388.251061,-388.296245,9
106310,CC1C2C(C)OC12CO,1.1775,78.95,-0.2319,0.0684,0.3003,0.180869,36.188,-424.184443,-424.174787,-424.173843,-424.218696,9
106311,CC1C2C(O)CC12CO,0.8948,79.08,-0.2471,0.0676,0.3147,0.181642,36.285,-424.190035,-424.180435,-424.179491,-424.224189,9
106312,CC1CC2(CO)C(O)C12,0.9586,79.02,-0.2446,0.0545,0.2991,0.1815,36.371,-424.188603,-424.178971,-424.178027,-424.222766,9
106313,CC1CC2(CO)C1N2C,2.7863,82.96,-0.2427,0.0834,0.3261,0.193498,36.177,-404.303993,-404.294517,-404.293572,-404.337905,9
106314,CC1N2C(C)CC12CO,2.5788,82.37,-0.2285,0.0774,0.3059,0.193996,36.277,-404.304874,-404.295453,-404.294508,-404.338517,9
106315,CC1OC2(CO)C(O)C12,0.6796,71.38,-0.2339,0.0629,0.2968,0.157717,34.493,-460.110524,-460.101377,-460.100432,-460.14428,9
106316,CCC12CC(C)C1C2C,0.2448,93.45,-0.2377,0.084,0.3217,0.228361,38.978,-352.340527,-352.330366,-352.329421,-352.375119,9
106317,CCC12CC(C)C1C2O,1.6118,86.22,-0.2362,0.0698,0.306,0.20471,37.739,-388.268218,-388.258313,-388.257369,-388.302586,9
106318,CCC12CC(O)C1C2C,1.4458,86.32,-0.2417,0.0738,0.3155,0.204792,37.719,-388.268785,-388.258876,-388.257932,-388.303181,9
106319,CCC12CC(O)C1C2O,2.6231,78.58,-0.2315,0.0605,0.2921,0.181879,35.843,-424.198041,-424.188758,-424.187813,-424.23178,9
106320,CCC12CC(O)C1N2C,2.169,83.05,-0.2257,0.0692,0.2949,0.192733,36.963,-404.303202,-404.293383,-404.292439,-404.337601,9
106321,CCC12OC(C)C1C2C,1.3694,86.41,-0.2266,0.0815,0.3081,0.204212,37.527,-388.265662,-388.25576,-388.254815,-388.300026,9
106322,CCC12OC(C)C1C2O,1.7331,78.78,-0.2285,0.0699,0.2984,0.181081,35.815,-424.192029,-424.18263,-424.181685,-424.225931,9
106323,CN1C2C(O)CC12CO,1.7861,75.7,-0.2334,0.0631,0.2964,0.169524,35.525,-440.224335,-440.214753,-440.213809,-440.258893,9
106324,CN1CC2(CO)C(O)C12,2.6551,76.14,-0.2022,0.0595,0.2617,0.169748,35.322,-440.219334,-440.209883,-440.208938,-440.253381,9
106325,COC12CC(C)C1C2C,0.9366,86.39,-0.2339,0.0838,0.3177,0.204236,37.512,-388.253801,-388.243832,-388.242888,-388.288294,9
106326,COC12CC(C)C1C2O,1.7797,79.2,-0.2308,0.0661,0.2969,0.180654,36.239,-424.180583,-424.170891,-424.169947,-424.21479,9
106327,COC12CC(O)C1C2C,1.5176,79.27,-0.234,0.0717,0.3057,0.180702,36.228,-424.181572,-424.171864,-424.17092,-424.215889,9
106328,COC12CC(O)C1C2O,2.3295,71.53,-0.223,0.0581,0.2811,0.157748,34.384,-460.110244,-460.101141,-460.100197,-460.143912,9
106329,COC12CN(C)C1C2C,1.7295,83.57,-0.1967,0.0796,0.2763,0.192131,36.727,-404.283873,-404.273928,-404.272984,-404.318453,9
106330,COC12CN(C)C1C2O,1.4564,76.37,-0.1976,0.0639,0.2615,0.168837,35.268,-440.209761,-440.200204,-440.199259,-440.243932,9
106331,OCC12CC(O)C1C2O,2.2822,71.38,-0.2406,0.0544,0.2951,0.158755,34.348,-460.119285,-460.110341,-460.109396,-460.152724,9
106332,CCC12CC(C1)(C2)C#C,0.9522,91.57,-0.2544,0.0479,0.3023,0.181723,35.165,-349.885183,-349.876191,-349.875247,-349.918702,9
106333,CCC12CC(C1)(C2)C#N,4.654,85.57,-0.3051,0.0282,0.3332,0.171618,33.011,-365.992749,-365.984123,-365.983178,-366.026109,9
106334,CCC12CC(C1)(N2)C#N,4.7524,82.15,-0.2581,0.0113,0.2694,0.159883,32.455,-382.025152,-382.016595,-382.015651,-382.058448,9
106335,CCC12CC(C1)(O2)C#C,1.8246,84.18,-0.2367,0.0192,0.2559,0.156802,34.28,-385.798698,-385.78978,-385.788835,-385.832209,9
106336,CCC12CC(C1)(O2)C#N,4.9294,78.33,-0.26,-0.0025,0.2575,0.146513,32.228,-401.90256,-401.893991,-401.893047,-401.935906,9
106337,COC12CC(C1)(C2)C#C,1.1528,84.53,-0.2469,0.0452,0.2921,0.157844,33.59,-385.802648,-385.793899,-385.792954,-385.836047,9
106338,COC12CC(C1)(C2)C#N,4.3,78.71,-0.2699,0.0252,0.295,0.147721,31.432,-401.909681,-401.901297,-401.900353,-401.942926,9
106339,OCC12CC(C1)(C2)C#C,1.9632,84.62,-0.2537,0.0459,0.2996,0.158244,33.879,-385.804334,-385.795545,-385.794601,-385.837716,9
106340,OCC12CC(C1)(C2)C#N,5.5136,78.65,-0.2813,0.0263,0.3076,0.148132,31.716,-401.911787,-401.903368,-401.902424,-401.945007,9
106341,OCC12CC(C1)(N2)C#N,3.5012,74.83,-0.2717,0.0024,0.2741,0.136818,30.839,-417.945332,-417.937184,-417.93624,-417.978222,9
106342,OCC12CC(C1)(O2)C#C,2.0133,76.79,-0.2477,0.0102,0.2578,0.133752,32.683,-421.719103,-421.710586,-421.709641,-421.752203,9
106343,OCC12CC(C1)(O2)C#N,3.5923,71.01,-0.2706,-0.011,0.2596,0.123374,30.687,-437.822094,-437.813902,-437.812957,-437.855065,9
106344,CCC12CC(C1)(C2)C=O,3.0442,84.93,-0.2434,-0.0249,0.2185,0.181532,34.057,-387.060432,-387.05132,-387.050376,-387.094756,9
106345,CCC12CC(C1)(O2)C=O,2.756,77.41,-0.2472,-0.0391,0.2082,0.156466,33.309,-422.974715,-422.965574,-422.96463,-423.009537,9
106346,COC12CC(C1)(C2)C=O,3.4141,78.34,-0.2507,-0.0277,0.223,0.15784,32.387,-422.97825,-422.969452,-422.968508,-423.012272,9
106347,OCC12CC(C1)(C2)C=O,3.4348,78.05,-0.2435,-0.0245,0.219,0.158152,32.734,-422.97978,-422.970899,-422.969955,-423.013884,9
106348,OCC12CC(C1)(N2)C=O,1.1281,74.02,-0.2552,-0.0418,0.2134,0.147012,31.805,-439.016252,-439.007659,-439.006715,-439.050016,9
106349,OCC12CC(C1)(O2)C=O,1.2176,70.1,-0.2584,-0.0453,0.2131,0.13343,31.73,-458.894759,-458.886042,-458.885098,-458.928941,9
106350,CCC12CC(C1)C(=N)O2,3.2371,80.58,-0.2521,0.0343,0.2864,0.172168,32.011,-403.155302,-403.147209,-403.146265,-403.187875,9
106351,CCC12CC(C1)C(=O)C2,3.2401,82.42,-0.2314,-0.0028,0.2287,0.183281,32.926,-387.110812,-387.10246,-387.101516,-387.143745,9
106352,CCC12CC(C1)C(=O)N2,3.9523,79.13,-0.2364,0.023,0.2593,0.17225,32.368,-403.17045,-403.162254,-403.161309,-403.20309,9
106353,CCC12CC(C1)C(=O)O2,4.3935,75.26,-0.2602,0.0162,0.2763,0.16004,31.027,-423.056944,-423.049003,-423.048059,-423.089441,9
106354,CCC12CC(O1)C(=O)C2,3.1661,75.2,-0.2304,-0.0165,0.2139,0.158946,31.726,-423.029545,-423.021362,-423.020418,-423.062374,9
106355,COC12CC(C1)C(=O)C2,2.6895,75.58,-0.2376,-0.0079,0.2297,0.159506,31.303,-423.026639,-423.018571,-423.017627,-423.059342,9
106356,OCC12CC(C1)C(=N)O2,2.0723,73.33,-0.2619,0.0264,0.2883,0.149067,30.447,-439.075976,-439.068273,-439.067329,-439.108185,9
106357,OCC12CC(C1)C(=O)C2,4.273,75.57,-0.2304,-0.0016,0.2289,0.159953,31.562,-423.031223,-423.023129,-423.022185,-423.063911,9
106358,OCC12CC(C1)C(=O)N2,4.948,72.18,-0.235,0.0243,0.2593,0.148993,30.888,-439.0911,-439.08322,-439.082276,-439.123437,9
106359,OCC12CC(C1)C(=O)O2,3.4632,68.05,-0.2668,0.008,0.2749,0.136932,29.459,-458.977602,-458.970048,-458.969104,-459.009748,9
106360,OCC12CC(O1)C(=O)C2,2.7874,67.89,-0.2362,-0.0217,0.2145,0.135825,30.163,-458.950609,-458.942805,-458.941861,-458.983076,9
106361,CC1=CC2(CO)CC1C2,1.1566,84.84,-0.2099,0.0279,0.2378,0.182551,34.175,-387.059675,-387.05089,-387.049946,-387.092945,9
106362,CC1=CC2(CO)CC1O2,2.4193,76.6,-0.2288,0.007,0.2359,0.158502,32.769,-422.981652,-422.973124,-422.972179,-423.014774,9
106363,CCC12CC(C1)C(C)=C2,0.1691,91.74,-0.2107,0.0254,0.2361,0.205962,35.51,-351.139656,-351.130661,-351.129716,-351.172996,9
106364,CCC12CC(O1)C(C)=C2,1.6838,84.05,-0.222,0.0122,0.2341,0.181579,34.337,-387.060289,-387.051393,-387.050449,-387.093685,9
106365,COC12CC(C1)C(C)=C2,1.2388,84.6,-0.2168,0.0212,0.2381,0.182084,33.926,-387.056236,-387.047489,-387.046544,-387.089401,9
106366,CC1CC2(CO)CC1C2,1.3387,85.47,-0.2615,0.0745,0.336,0.207088,35.149,-388.283705,-388.274831,-388.273887,-388.316919,9
106367,CC1CC2(CO)CC1O2,2.1617,77.74,-0.2528,0.0793,0.3321,0.183291,33.527,-424.212724,-424.20428,-424.203336,-424.24542,9
106368,CC1OC2(CO)CC1C2,2.3981,78.21,-0.2449,0.0832,0.3281,0.183248,33.551,-424.210318,-424.201883,-424.200939,-424.243054,9
106369,CCC12CC(C1)C(C)C2,0.0901,92.35,-0.2821,0.0851,0.3672,0.230571,36.426,-352.363056,-352.353982,-352.353038,-352.396401,9
106370,CCC12CC(C1)C(C)O2,1.2925,85.62,-0.2327,0.0889,0.3216,0.206065,35.267,-388.288444,-388.279532,-388.278588,-388.321696,9
106371,CCC12CC(C1)C(O)C2,1.3428,85.14,-0.2557,0.0829,0.3386,0.206957,35.249,-388.2886,-388.279752,-388.278808,-388.321811,9
106372,CCC12CC(O1)C(C)C2,1.5162,85.12,-0.2399,0.0882,0.3281,0.206252,35.211,-388.289632,-388.280729,-388.279785,-388.322849,9
106373,CCC12CC(O1)C(O)C2,2.1904,77.53,-0.2416,0.0763,0.3179,0.18313,33.558,-424.215884,-424.207413,-424.206468,-424.248908,9
106374,COC12CC(C1)C(C)C2,1.1244,85.43,-0.2408,0.0876,0.3284,0.20668,34.875,-388.279767,-388.270956,-388.270012,-388.312903,9
106375,COC12CC(C1)C(O)C2,2.1341,78.28,-0.241,0.079,0.3201,0.183035,33.693,-424.205129,-424.196547,-424.195603,-424.238136,9
106376,OCC12CC(C1)C(O)C2,1.5706,78.29,-0.2547,0.0737,0.3284,0.183563,33.927,-424.209439,-424.200834,-424.19989,-424.242425,9
106377,OCC12CC(O1)C(O)C2,2.1535,70.25,-0.2476,0.0598,0.3073,0.160099,32.01,-460.136918,-460.128846,-460.127902,-460.169472,9
106378,CCC12CC(C1)C1CC21,0.2023,88.51,-0.247,0.0921,0.3391,0.208059,33.213,-351.124419,-351.116462,-351.115517,-351.156584,9
106379,CCC12CC(C1)C1CN21,1.2676,85.19,-0.2263,0.0916,0.318,0.196204,32.409,-367.16447,-367.156636,-367.155692,-367.196576,9
106380,CCC12CC(C1)C1OC21,1.8552,80.75,-0.2495,0.0872,0.3367,0.183801,31.705,-387.049736,-387.041994,-387.04105,-387.081808,9
106381,CCC12CC(C1)N1CC21,1.6139,84.99,-0.2258,0.0893,0.3152,0.196272,32.375,-367.162331,-367.154489,-367.153544,-367.194452,9
106382,CCC12CC(O1)C1CC21,1.5681,81.2,-0.2473,0.0906,0.338,0.183602,31.959,-387.054503,-387.046677,-387.045733,-387.086679,9
106383,CCC12CC(O1)C1NC21,2.9436,77.9,-0.2268,0.0767,0.3035,0.171986,31.205,-403.08606,-403.078359,-403.077415,-403.118109,9
106384,CCC12CC(O1)C1OC21,2.9577,73.71,-0.2433,0.0754,0.3187,0.159283,30.421,-422.968575,-422.960978,-422.960034,-423.000567,9
106385,COC12CC(C1)C1CC21,1.0411,81.6,-0.2391,0.0934,0.3325,0.184173,31.624,-387.041308,-387.033614,-387.03267,-387.073304,9
106386,COC12CC(C1)C1NC21,1.467,78.12,-0.2257,0.0847,0.3104,0.172649,30.856,-403.082462,-403.074889,-403.073944,-403.114412,9
106387,COC12CC(C1)C1OC21,2.4844,73.84,-0.25,0.0845,0.3345,0.159841,30.146,-422.965999,-422.958502,-422.957558,-422.997942,9
106388,COC12CC(C1)N1CC21,1.9234,78.13,-0.228,0.0902,0.3182,0.172367,30.802,-403.078248,-403.070658,-403.069714,-403.110215,9
106389,COC12CN(C1)C1CC21,1.0047,77.82,-0.2196,0.0812,0.3008,0.172455,30.815,-403.064165,-403.056581,-403.055637,-403.096104,9
106390,OCC12CC(C1)C1CC21,1.3398,81.66,-0.2478,0.0777,0.3255,0.184628,31.914,-387.046024,-387.038287,-387.037343,-387.077962,9
106391,OCC12CC(C1)C1CN21,0.7481,78.22,-0.2285,0.0754,0.3039,0.172787,31.118,-403.085305,-403.077673,-403.076729,-403.117221,9
106392,OCC12CC(C1)C1NC21,2.0838,78.23,-0.2241,0.0772,0.3013,0.173095,31.149,-403.087132,-403.079509,-403.078565,-403.119037,9
106393,OCC12CC(C1)C1OC21,1.9889,73.98,-0.252,0.0733,0.3253,0.160332,30.414,-422.970967,-422.963431,-422.962487,-423.002855,9
106394,OCC12CC(C1)N1CC21,2.3382,78.22,-0.2263,0.073,0.2993,0.172809,31.083,-403.083503,-403.075876,-403.074932,-403.115414,9
106395,OCC12CC(O1)C1CC21,2.1157,73.81,-0.2592,0.0779,0.337,0.160718,30.262,-422.977123,-422.969782,-422.968838,-423.008668,9
106396,OCC12CC(O1)C1NC21,3.2108,70.51,-0.2341,0.0671,0.3011,0.148997,29.553,-439.008694,-439.001435,-439.000491,-439.040242,9
106397,OCC12CC(O1)C1OC21,2.5557,66.4,-0.2536,0.0641,0.3177,0.136243,28.792,-458.890747,-458.883572,-458.882627,-458.922291,9
106398,CC1(C)C2CC1(CO)C2,1.435,86.28,-0.2626,0.075,0.3376,0.204806,37.359,-388.235373,-388.225642,-388.224698,-388.269668,9
106399,CC1(C)C2CC1(CO)O2,2.2029,78.57,-0.242,0.0743,0.3164,0.180485,36.103,-424.159295,-424.149926,-424.148982,-424.192991,9
106400,CC1(C)N2CC1(CO)C2,2.9161,82.43,-0.2186,0.0686,0.2872,0.193078,36.672,-404.260755,-404.25102,-404.250076,-404.295328,9
106401,CC1(O)C2CC1(CO)C2,2.1624,78.75,-0.2481,0.0708,0.3189,0.181469,36.084,-424.170258,-424.160961,-424.160017,-424.203902,9
106402,CC1(O)C2CC1(CO)O2,1.5871,71.33,-0.2521,0.063,0.3151,0.157426,34.278,-460.093898,-460.085041,-460.084097,-460.127171,9
106403,CCC12CC(C1)C2(C)C,0.2356,93.15,-0.2707,0.0868,0.3576,0.228298,38.619,-352.316434,-352.306522,-352.305578,-352.35083,9
106404,CCC12CC(C1)C2(C)O,1.2259,86.05,-0.2513,0.0751,0.3263,0.204714,37.437,-388.25048,-388.240913,-388.239969,-388.28435,9
106405,CCC12CC(O1)C2(C)C,1.711,85.93,-0.2303,0.0872,0.3176,0.203506,37.694,-388.238821,-388.229016,-388.228072,-388.273052,9
106406,CCC12CC(O1)C2(C)O,1.5294,78.93,-0.2312,0.0702,0.3014,0.179889,36.521,-424.170581,-424.161076,-424.160132,-424.204448,9
106407,COC12CC(C1)C2(C)C,0.9009,86.33,-0.2456,0.0944,0.34,0.204325,37.111,-388.235441,-388.225655,-388.224711,-388.270006,9
106408,COC12CC(C1)C2(C)O,1.4561,79.25,-0.2455,0.0766,0.3221,0.180876,35.854,-424.16754,-424.158215,-424.15727,-424.201237,9
106409,COC12CN(C1)C2(C)C,1.469,82.78,-0.2362,0.0815,0.3178,0.19276,36.324,-404.2635,-404.253806,-404.252862,-404.297979,9
106410,CCC12CC(C1)C21CC1,0.2393,90.68,-0.262,0.0936,0.3556,0.205909,34.959,-351.095465,-351.086677,-351.085733,-351.128745,9
106411,CCC12CC(C1)C21CO1,1.7284,83.02,-0.2513,0.0908,0.3421,0.182188,33.245,-387.022692,-387.014182,-387.013237,-387.055805,9
106412,CCC12CC(O1)C21CC1,1.709,83.46,-0.2279,0.0924,0.3202,0.181332,33.979,-387.009055,-387.000359,-386.999415,-387.042273,9
106413,CCC12CC(O1)C21CN1,1.8023,79.66,-0.2373,0.0689,0.3062,0.170151,33.051,-403.051018,-403.042469,-403.041525,-403.084189,9
106414,CCC12CC(O1)C21CO1,0.4935,75.98,-0.2447,0.081,0.3258,0.157487,32.274,-422.934936,-422.926492,-422.925548,-422.968079,9
106415,CCC12CN(C1)C21CC1,1.9453,86.78,-0.2263,0.0816,0.3079,0.194217,34.219,-367.122225,-367.11355,-367.112606,-367.155447,9
106416,COC12CC(C1)C21CC1,1.0753,83.97,-0.2458,0.0981,0.3439,0.18211,33.361,-387.013669,-387.00511,-387.004166,-387.04683,9
106417,COC12CC(C1)C21CN1,2.0715,80.03,-0.2362,0.0878,0.324,0.171057,32.411,-403.056561,-403.048167,-403.047223,-403.089612,9
106418,COC12CC(C1)C21CO1,2.3895,76.32,-0.2526,0.0931,0.3457,0.158276,31.68,-422.938975,-422.930687,-422.929742,-422.971965,9
106419,COC12CN(C1)C21CC1,1.6974,80.37,-0.2443,0.081,0.3253,0.170369,32.615,-403.042521,-403.034055,-403.033111,-403.075648,9
106420,OCC12CC(C1)C21CC1,1.3364,83.76,-0.2617,0.0728,0.3345,0.182475,33.664,-387.014025,-387.00544,-387.004496,-387.047177,9
106421,OCC12CC(C1)C21CN1,2.4096,79.94,-0.2376,0.0656,0.3033,0.171351,32.727,-403.056418,-403.047999,-403.047055,-403.089467,9
106422,OCC12CC(C1)C21CO1,1.0259,75.78,-0.2526,0.0683,0.3209,0.158877,31.921,-422.941989,-422.933728,-422.932784,-422.974907,9
106423,OCC12CC(N1)C21CO1,1.3585,72.36,-0.2455,0.0573,0.3027,0.147384,31.226,-438.973943,-438.965771,-438.964827,-439.006945,9
106424,OCC12CC(O1)C21CC1,2.2034,76.13,-0.2396,0.0693,0.309,0.158267,32.397,-422.929302,-422.921001,-422.920057,-422.962104,9
106425,OCC12CC(O1)C21CN1,1.5772,72.05,-0.2436,0.0421,0.2857,0.147029,31.602,-438.969573,-438.961329,-438.960385,-439.002496,9
106426,OCC12CC(O1)C21CO1,1.3686,68.73,-0.2557,0.0612,0.317,0.134378,30.713,-458.854584,-458.846525,-458.845581,-458.887317,9
106427,OCC12CN(C1)C21CC1,2.8978,79.88,-0.2271,0.0658,0.2929,0.170737,32.949,-403.040548,-403.032069,-403.031125,-403.073652,9
106428,CCC12CC(C1)C2C#C,0.7014,89.69,-0.2501,0.046,0.2961,0.181822,34.832,-349.881253,-349.87232,-349.871376,-349.914847,9
106429,CCC12CC(C1)C2C#N,4.146,84.05,-0.2966,0.0259,0.3225,0.171691,32.686,-365.989904,-365.981354,-365.980409,-366.023274,9
106430,CCC12CC(N1)C2C#N,5.4326,80.77,-0.2532,0.0257,0.279,0.160015,32.102,-382.022889,-382.014399,-382.013455,-382.056266,9
106431,CCC12CC(O1)C2C#C,1.8175,82.38,-0.2395,0.0394,0.2789,0.156986,33.911,-385.794979,-385.786098,-385.785154,-385.828613,9
106432,CCC12CC(O1)C2C#N,4.8626,76.93,-0.2598,0.018,0.2777,0.146732,31.824,-401.90259,-401.894079,-401.893135,-401.936009,9
106433,CCC12CN(C1)C2C#C,2.1234,86.0,-0.2283,0.0258,0.254,0.170182,34.018,-365.903354,-365.894528,-365.893584,-365.936929,9
106434,CCC12CN(C1)C2C#N,4.5777,80.36,-0.2502,0.0042,0.2543,0.159921,31.954,-382.009686,-382.001226,-382.000282,-382.043031,9
106435,CNC12CN(C1)C2C#N,4.3351,77.34,-0.2419,0.0018,0.2437,0.148567,31.382,-398.050075,-398.041687,-398.040743,-398.083447,9
106436,COC12CC(C1)C2C#C,1.5999,82.76,-0.2514,0.0469,0.2983,0.157945,33.245,-385.798074,-385.789385,-385.788441,-385.831533,9
106437,COC12CC(C1)C2C#N,4.8979,77.21,-0.2691,0.0266,0.2957,0.147783,31.114,-401.906241,-401.897928,-401.896984,-401.939511,9
106438,COC12CN(C1)C2C#C,2.0173,79.43,-0.2458,0.0244,0.2703,0.146312,32.41,-401.822664,-401.814073,-401.813129,-401.85611,9
106439,COC12CN(C1)C2C#N,5.0447,73.86,-0.269,0.0026,0.2716,0.136031,30.354,-417.928325,-417.920093,-417.919149,-417.961593,9
106440,OCC12CC(C1)C2C#C,1.1819,82.69,-0.2534,0.0434,0.2969,0.158371,33.549,-385.800009,-385.791272,-385.790328,-385.833469,9
106441,OCC12CC(C1)C2C#N,3.6243,77.1,-0.2793,0.0237,0.303,0.148164,31.431,-401.908466,-401.900092,-401.899147,-401.941746,9
106442,OCC12CC(N1)C2C#N,4.1551,73.51,-0.26,0.0206,0.2806,0.136752,30.732,-417.942009,-417.933769,-417.932825,-417.975297,9
106443,OCC12CC(O1)C2C#C,1.7929,75.03,-0.2505,0.0333,0.2838,0.133922,32.337,-421.714935,-421.706449,-421.705505,-421.748123,9
106444,OCC12CC(O1)C2C#N,3.9589,69.73,-0.2701,0.012,0.2821,0.123564,30.305,-437.82179,-437.813639,-437.812695,-437.854856,9
106445,OCC12CN(C1)C2C#C,2.9438,79.04,-0.2294,0.0242,0.2536,0.146667,32.768,-401.82179,-401.813153,-401.812209,-401.855247,9
106446,OCC12CN(C1)C2C#N,4.5019,73.45,-0.2513,0.0025,0.2538,0.13636,30.716,-417.927901,-417.919617,-417.918673,-417.961169,9
106447,CCC12CC(C1)C2C=O,3.0789,84.41,-0.2414,-0.024,0.2174,0.181981,33.698,-387.055278,-387.046336,-387.045392,-387.089477,9
106448,CCC12CC(C1)N2C=O,4.2237,81.29,-0.2319,0.0162,0.2481,0.170443,32.858,-403.10857,-403.099835,-403.098891,-403.142239,9
106449,CCC12CC(O1)C2C=O,3.0009,76.93,-0.2336,-0.0282,0.2053,0.15723,32.749,-422.973014,-422.964198,-422.963254,-423.006981,9
106450,CCC12CN(C1)C2C=O,3.8342,80.35,-0.2353,-0.0348,0.2005,0.170186,32.809,-403.076655,-403.067879,-403.066935,-403.110458,9
106451,COC12CC(C1)C2C=O,2.8612,76.83,-0.2436,-0.0254,0.2183,0.158043,31.971,-422.973288,-422.964635,-422.963691,-423.007131,9
106452,COC12CN(C1)C2C=O,3.6411,73.52,-0.2516,-0.0349,0.2167,0.146352,31.186,-438.996836,-438.98829,-438.987346,-439.030591,9
106453,OCC12CC(C1)C2C=O,3.9408,76.94,-0.2378,-0.0149,0.2228,0.158498,32.225,-422.975718,-422.96707,-422.966126,-423.009354,9
106454,OCC12CC(C1)N2C=O,5.1547,74.31,-0.2291,0.0205,0.2497,0.147025,31.54,-439.028709,-439.020231,-439.019287,-439.062001,9
106455,OCC12CC(O1)C2C=O,2.184,69.83,-0.242,-0.0343,0.2077,0.134098,31.198,-458.892698,-458.884259,-458.883315,-458.926272,9
106456,OCC12CN(C1)C2C=O,0.7188,72.24,-0.238,-0.0418,0.1962,0.146747,31.576,-438.996682,-438.98804,-438.987096,-439.030651,9
106457,CC1=CC2CC1(CO)C2,1.5612,83.97,-0.2091,0.0285,0.2376,0.182728,34.11,-387.059695,-387.05101,-387.050066,-387.092603,9
106458,CC1=CC2CC1(CO)O2,1.9667,75.73,-0.2281,0.0075,0.2356,0.158801,32.619,-422.982044,-422.973667,-422.972723,-423.014723,9
106459,CCC12CC(C1)C=C2C,0.4142,90.77,-0.2101,0.0266,0.2367,0.206053,35.484,-351.138451,-351.129481,-351.128537,-351.17176,9
106460,CCC12CC(O1)C=C2C,1.7738,83.08,-0.2218,0.0128,0.2346,0.181714,34.27,-387.059703,-387.050868,-387.049924,-387.092976,9
106461,COC12CC(C1)C=C2C,0.8636,84.05,-0.2122,0.0245,0.2367,0.182128,33.922,-387.057196,-387.048442,-387.047498,-387.090422,9
106462,CCC12CC(C1)C=CC2,0.2624,89.56,-0.2294,0.0246,0.2539,0.207766,33.933,-351.162207,-351.153928,-351.152983,-351.194649,9
106463,CCC12CC(C1)N=CO2,2.1862,78.04,-0.2457,0.0198,0.2655,0.172673,31.287,-403.155495,-403.147666,-403.146722,-403.187598,9
106464,CCC12CC(O1)C=CC2,1.5289,82.15,-0.2309,0.0097,0.2406,0.183623,32.612,-387.086535,-387.078441,-387.077497,-387.118909,9
106465,COC12CC(C1)C=CC2,1.0115,82.73,-0.234,0.0204,0.2544,0.183905,32.357,-387.080419,-387.072393,-387.071449,-387.112663,9
106466,OCC12CC(C1)C=CC2,1.4609,82.71,-0.2277,0.0256,0.2533,0.184344,32.626,-387.083908,-387.075857,-387.074913,-387.116112,9
106467,OCC12CC(C1)N=CO2,1.1168,70.82,-0.2523,0.0113,0.2636,0.149595,29.72,-439.076711,-439.069267,-439.068323,-439.108461,9
106468,OCC12CC(O1)C=CC2,2.0716,74.81,-0.2374,0.003,0.2404,0.160621,30.949,-423.00985,-423.002184,-423.00124,-423.041778,9
106469,CCC12CC(C1)CC2=O,2.8169,82.01,-0.2302,-0.0042,0.226,0.183611,32.785,-387.112248,-387.103953,-387.103009,-387.144978,9
106470,CCC12CC(C1)NC2=O,3.4386,78.47,-0.2361,0.022,0.258,0.172473,32.283,-403.16999,-403.161819,-403.160874,-403.202557,9
106471,CCC12CC(C1)OC2=N,2.7202,79.59,-0.2546,0.0315,0.2861,0.172478,31.852,-403.152095,-403.144069,-403.143125,-403.184497,9
106472,CCC12CC(C1)OC2=O,4.1302,74.41,-0.2592,0.0138,0.2731,0.160338,30.876,-423.053736,-423.045834,-423.044889,-423.086129,9
106473,CCC12CC(CC1=O)O2,2.5533,74.8,-0.2288,-0.0172,0.2116,0.159046,31.693,-423.031078,-423.022857,-423.021912,-423.06391,9
106474,CCC12CN(C1)CC2=O,1.8574,78.03,-0.2165,-0.0124,0.2041,0.172036,31.898,-403.136705,-403.128528,-403.127583,-403.169423,9
106475,CNC12CC(C1)OC2=N,3.2844,76.74,-0.2227,0.0313,0.254,0.161189,31.291,-419.187541,-419.179658,-419.178714,-419.219697,9
106476,CNC12CC(C1)OC2=O,4.6793,71.53,-0.2289,0.0136,0.2425,0.149047,30.327,-439.089737,-439.081971,-439.081027,-439.121888,9
106477,CNC12CN(C1)CC2=O,2.4077,75.27,-0.2082,-0.0128,0.1954,0.160837,31.299,-419.17319,-419.165171,-419.164227,-419.205607,9
106478,COC12CC(C1)CC2=O,2.7235,75.29,-0.2216,-0.0098,0.2118,0.159678,31.264,-423.025888,-423.017832,-423.016888,-423.058398,9
106479,COC12CC(C1)NC2=O,3.2246,71.79,-0.2279,0.0177,0.2456,0.148523,30.79,-439.083553,-439.075629,-439.074685,-439.115837,9
106480,COC12CC(C1)OC2=N,2.5546,72.98,-0.2483,0.0272,0.2755,0.148508,30.34,-439.065105,-439.057322,-439.056378,-439.097288,9
106481,COC12CC(C1)OC2=O,3.7079,67.78,-0.246,0.0089,0.255,0.13637,29.369,-458.966639,-458.958976,-458.958032,-458.998816,9
106482,COC12CN(C1)CC2=O,1.527,71.55,-0.2119,-0.0187,0.1931,0.14804,30.408,-439.049743,-439.041788,-439.040843,-439.082268,9
106483,OCC12CC(C1)CC2=O,3.4554,74.87,-0.2435,-0.0172,0.2263,0.160845,30.843,-423.035752,-423.028006,-423.027062,-423.067888,9
106484,OCC12CC(C1)NC2=O,4.3798,71.36,-0.2488,0.0122,0.261,0.149585,30.47,-439.093705,-439.086021,-439.085077,-439.125721,9
106485,OCC12CC(C1)OC2=N,3.2466,72.56,-0.2567,0.0194,0.2761,0.149782,29.796,-439.07709,-439.069651,-439.068707,-439.108878,9
106486,OCC12CC(C1)OC2=O,4.0579,67.33,-0.2693,0.0025,0.2718,0.137505,28.97,-458.976719,-458.969339,-458.968395,-459.008577,9
106487,OCC12CC(CC1=O)O2,3.8902,67.7,-0.2411,-0.0306,0.2105,0.136126,29.821,-458.951334,-458.943674,-458.94273,-458.983481,9
106488,OCC12CN(C1)CC2=O,2.0028,70.94,-0.2274,-0.0254,0.202,0.149299,29.956,-439.059303,-439.051686,-439.050742,-439.09139,9
106489,CC1CC2CC1(CO)C2,1.3547,85.1,-0.2622,0.0772,0.3394,0.207253,35.11,-388.283551,-388.274744,-388.2738,-388.31652,9
106490,CC1CC2CC1(CO)O2,2.2322,77.14,-0.2511,0.0836,0.3347,0.183365,33.541,-424.210702,-424.202237,-424.201293,-424.243399,9
106491,CC1OC2CC1(CO)C2,1.8566,77.51,-0.2372,0.0612,0.2984,0.183083,33.766,-424.20434,-424.195766,-424.194821,-424.237273,9
106492,CCC12CC(C1)CC2C,0.13,91.96,-0.2819,0.0848,0.3667,0.230691,36.403,-352.362002,-352.352976,-352.352032,-352.395208,9
106493,CCC12CC(C1)CC2O,1.1868,84.87,-0.2577,0.0766,0.3343,0.20696,35.279,-388.288948,-388.280064,-388.27912,-388.32223,9
106494,CCC12CC(C1)OC2C,1.6705,84.63,-0.233,0.0758,0.3088,0.206291,35.17,-388.283086,-388.274219,-388.273275,-388.316236,9
106495,CCC12CC(CC1C)O2,1.5115,84.51,-0.2379,0.0859,0.3238,0.206306,35.248,-388.287526,-388.278598,-388.277654,-388.320763,9
106496,CCC12CC(CC1O)O2,1.6262,77.52,-0.2398,0.0712,0.311,0.182647,34.116,-424.212526,-424.203762,-424.202818,-424.245785,9
106497,COC12CC(C1)CC2C,1.0228,85.09,-0.2445,0.088,0.3324,0.20682,34.839,-388.280645,-388.271846,-388.270902,-388.313709,9
106498,COC12CC(C1)CC2O,2.2921,78.12,-0.2405,0.0751,0.3156,0.183141,33.633,-424.203582,-424.194992,-424.194047,-424.236665,9
106499,COC12CC(C1)OC2C,1.3985,77.8,-0.2379,0.0773,0.3153,0.182279,33.659,-424.198301,-424.189613,-424.188669,-424.231423,9
106500,COC12CN(C1)CC2O,2.3314,74.07,-0.227,0.0757,0.3028,0.172002,32.491,-440.234234,-440.22591,-440.224966,-440.266981,9
106501,OCC12CC(C1)CC2O,3.1831,77.78,-0.2456,0.0636,0.3092,0.184373,33.311,-424.213899,-424.205658,-424.204714,-424.246271,9
106502,OCC12CC(CC1O)O2,2.1659,70.35,-0.2379,0.0457,0.2836,0.159985,32.14,-460.134953,-460.126793,-460.125849,-460.167454,9
106503,CCC12CC(C1)CC=C2,0.1724,90.19,-0.2291,0.0237,0.2528,0.207767,33.927,-351.162672,-351.154405,-351.153461,-351.195005,9
106504,CCC12CC(C1)OC=N2,1.7317,78.34,-0.2465,0.0181,0.2646,0.172659,31.267,-403.154008,-403.146203,-403.145259,-403.186065,9
106505,CCC12CC(CC=C1)O2,1.4845,82.8,-0.2311,0.0096,0.2407,0.183451,32.684,-387.087577,-387.079454,-387.07851,-387.119892,9
106506,COC12CC(C1)CC=C2,1.1398,83.09,-0.2334,0.0195,0.2529,0.183858,32.369,-387.079814,-387.071823,-387.070879,-387.111873,9
106507,COC12CN(C1)CC=C2,1.6229,79.47,-0.2087,0.0124,0.2212,0.172099,31.573,-403.105072,-403.097184,-403.096239,-403.137112,9
106508,OCC12CC(C1)CC=C2,1.3179,83.26,-0.2277,0.027,0.2546,0.184374,32.604,-387.083691,-387.075645,-387.074701,-387.115899,9
106509,OCC12CC(C1)OC=N2,2.4249,71.14,-0.2506,0.0069,0.2576,0.149798,29.463,-439.07797,-439.07063,-439.069686,-439.109627,9
106510,OCC12CC(CC=C1)O2,2.294,75.29,-0.2375,0.0051,0.2426,0.160404,31.104,-423.009793,-423.002027,-423.001083,-423.041903,9
106511,CCC12CC(C1)CCC2,0.0754,91.58,-0.2683,0.0774,0.3457,0.231897,35.328,-352.36879,-352.360126,-352.359182,-352.401651,9
106512,CCC12CC(C1)CCO2,1.2239,84.86,-0.2335,0.0798,0.3133,0.207524,34.058,-388.290755,-388.2823,-388.281356,-388.323418,9
106513,CCC12CC(C1)COC2,1.3794,84.91,-0.2442,0.0804,0.3246,0.207662,33.812,-388.28703,-388.278538,-388.277594,-388.319873,9
106514,CCC12CC(C1)OCC2,1.4891,84.64,-0.2339,0.0806,0.3145,0.207662,33.955,-388.286298,-388.277874,-388.276929,-388.318967,9
106515,CCC12CC(C1)OCO2,1.5552,77.58,-0.2415,0.0828,0.3243,0.183565,32.522,-424.212425,-424.204278,-424.203334,-424.244842,9
106516,CCC12CC(CCC1)O2,1.5065,84.47,-0.2318,0.0835,0.3153,0.207875,33.959,-388.299648,-388.291224,-388.29028,-388.332316,9
106517,CCC12CC(COC1)O2,1.2347,77.71,-0.2308,0.0848,0.3156,0.183666,32.432,-424.215265,-424.207046,-424.206102,-424.247858,9
106518,CCC12CN(C1)CCO2,0.3618,81.17,-0.2076,0.0777,0.2853,0.195821,33.238,-404.316149,-404.307781,-404.306837,-404.348832,9
106519,COC12CC(C1)CCC2,1.174,84.68,-0.239,0.0777,0.3167,0.207963,33.801,-388.287227,-388.278802,-388.277858,-388.319908,9
106520,COC12CC(C1)COC2,1.0163,77.99,-0.2391,0.0814,0.3205,0.183869,32.22,-424.20385,-424.19564,-424.194696,-424.236423,9
106521,COC12CC(C1)OCC2,1.1567,77.82,-0.2387,0.085,0.3237,0.183756,32.414,-424.204148,-424.195974,-424.19503,-424.23661,9
106522,OCC12CC(C1)CCC2,1.21,84.73,-0.26,0.0736,0.3337,0.208526,33.994,-388.290794,-388.28238,-388.281436,-388.3234,9
106523,OCC12CC(C1)CCO2,2.4126,77.54,-0.2459,0.0753,0.3211,0.184727,32.293,-424.213868,-424.205887,-424.204943,-424.246078,9
106524,OCC12CC(C1)COC2,2.5127,78.09,-0.2428,0.0697,0.3125,0.184229,32.492,-424.208642,-424.200394,-424.19945,-424.241239,9
106525,OCC12CC(C1)OCC2,2.4107,77.78,-0.2331,0.0697,0.3028,0.184206,32.67,-424.208141,-424.199933,-424.198989,-424.240626,9
106526,OCC12CC(C1)OCO2,1.0194,70.36,-0.2506,0.0796,0.3302,0.160676,30.815,-460.134791,-460.127095,-460.126151,-460.166775,9
106527,OCC12CC(CCC1)O2,2.2958,77.08,-0.2397,0.0771,0.3168,0.184813,32.349,-424.222644,-424.214585,-424.21364,-424.255046,9
106528,OCC12CC(COC1)O2,2.0729,70.38,-0.2367,0.0686,0.3053,0.160554,30.853,-460.137583,-460.129717,-460.128772,-460.169931,9
106529,OCC12CN(C1)CCO2,1.5856,73.89,-0.2144,0.0715,0.2859,0.172976,31.491,-440.238519,-440.230626,-440.229682,-440.270738,9
106530,CC1C2CC1(CO)C2=O,3.0993,75.86,-0.2424,0.0058,0.2482,0.158642,33.252,-422.989239,-422.98036,-422.979416,-423.022994,9
106531,CC1C2NC1(CO)C2=O,2.2157,73.01,-0.2492,-0.0014,0.2478,0.147098,32.524,-439.027524,-439.018791,-439.017847,-439.061003,9
106532,CC1C2OC1(CO)C2=O,1.9699,69.02,-0.2575,-0.0149,0.2426,0.133606,32.316,-458.899998,-458.891149,-458.890205,-458.933942,9
106533,CCC12CC(C1C)C2=O,3.0332,83.13,-0.2319,0.0149,0.2468,0.181715,34.846,-387.069024,-387.05978,-387.058836,-387.103013,9
106534,CCC12CC(C1O)C2=O,2.7758,75.56,-0.2347,-0.0016,0.2331,0.157769,33.871,-422.993075,-422.983962,-422.983018,-423.027089,9
106535,CCC12CC(N1C)C2=O,1.9695,80.28,-0.2403,0.0071,0.2474,0.169547,34.218,-403.100096,-403.090989,-403.090045,-403.133793,9
106536,CCC12NC(C1C)C2=O,1.9469,80.16,-0.2398,0.0064,0.2462,0.17022,34.119,-403.107555,-403.098439,-403.097494,-403.141388,9
106537,CCC12NC(C1O)C2=O,1.5325,72.66,-0.2414,-0.0095,0.232,0.147118,32.367,-439.034513,-439.02593,-439.024986,-439.067909,9
106538,CCC12OC(C1C)C2=O,2.8236,76.31,-0.2486,-0.0066,0.242,0.156799,33.821,-422.982756,-422.973599,-422.972655,-423.016734,9
106539,CCC12OC(C1O)C2=O,1.4814,68.96,-0.2508,-0.0251,0.2257,0.133697,32.086,-458.907401,-458.898766,-458.897821,-458.940919,9
106540,CN1C2CC1(CO)C2=O,2.0214,73.26,-0.2485,-0.001,0.2475,0.146449,32.625,-439.021902,-439.013171,-439.012226,-439.055224,9
106541,COC12CC(C1C)C2=O,2.4097,76.29,-0.2256,0.0082,0.2338,0.157829,33.32,-422.984043,-422.975002,-422.974058,-423.017933,9
106542,COC12CC(C1O)C2=O,2.0862,68.95,-0.2272,-0.0004,0.2268,0.134295,32.024,-458.908343,-458.899672,-458.898727,-458.941788,9
106543,OCC12CC(C1O)C2=O,2.2297,68.35,-0.2448,-0.0098,0.235,0.13464,32.297,-458.912995,-458.904251,-458.903307,-458.946806,9
106544,OCC12NC(C1O)C2=O,0.729,65.55,-0.2505,-0.0164,0.2341,0.123908,30.824,-474.95408,-474.945844,-474.9449,-474.98721,9
106545,OCC12OC(C1O)C2=O,1.0691,61.79,-0.2586,-0.0333,0.2253,0.110444,30.62,-494.823957,-494.81562,-494.814676,-494.857362,9
106546,CC1C2CC1(CO)C2C,1.4078,86.76,-0.2619,0.074,0.3359,0.205084,37.178,-388.239053,-388.229278,-388.228334,-388.273399,9
106547,CC1C2CC1(CO)C2O,2.027,78.51,-0.2548,0.0611,0.3159,0.182163,35.506,-424.170398,-424.161208,-424.160264,-424.203929,9
106548,CC1C2OC1(CO)C2C,2.1721,78.94,-0.2418,0.0784,0.3202,0.180835,35.843,-424.161342,-424.15191,-424.150966,-424.19522,9
106549,CC1C2OC1(CO)C2O,0.9735,71.66,-0.2444,0.0624,0.3067,0.157361,34.539,-460.088841,-460.079705,-460.078761,-460.122471,9
106550,CC1N2CC1(CO)C2C,2.8683,83.01,-0.2179,0.0684,0.2863,0.193314,36.529,-404.265832,-404.256087,-404.255143,-404.300335,9
106551,CCC12CC(C1C)C2C,0.2381,93.5,-0.2759,0.0875,0.3634,0.22826,38.591,-352.319972,-352.309893,-352.308949,-352.354649,9
106552,CCC12CC(C1C)C2O,1.5535,85.9,-0.2459,0.0731,0.319,0.204802,37.367,-388.24804,-388.238261,-388.237317,-388.282409,9
106553,CCC12CC(C1O)C2O,1.9122,78.85,-0.2483,0.0765,0.3248,0.181538,36.011,-424.176742,-424.167336,-424.166392,-424.210628,9
106554,CCC12CC(C1O)N2C,0.7098,83.05,-0.2099,0.0769,0.2868,0.192826,36.643,-404.273452,-404.263919,-404.262975,-404.307346,9
106555,CCC12NC(C1O)C2O,2.9998,75.37,-0.2454,0.066,0.3113,0.170503,34.667,-440.218403,-440.209377,-440.208432,-440.252015,9
106556,CCC12OC(C1C)C2C,1.788,86.19,-0.2301,0.0874,0.3175,0.203746,37.493,-388.240622,-388.230739,-388.229795,-388.275031,9
106557,CCC12OC(C1C)C2O,1.4853,79.06,-0.2343,0.0672,0.3015,0.180366,36.142,-424.168153,-424.158607,-424.157663,-424.20219,9
106558,CCC12OC(C1O)C2O,2.1671,71.59,-0.2491,0.0548,0.3039,0.157342,34.339,-460.096661,-460.087609,-460.086665,-460.130332,9
106559,CN1C2CC1(CO)C2O,3.3115,76.12,-0.2109,0.0657,0.2766,0.169555,35.204,-440.191876,-440.182583,-440.181639,-440.225637,9
106560,COC12CC(C1C)C2C,0.9572,86.61,-0.2422,0.0919,0.3341,0.204784,36.859,-388.238473,-388.228722,-388.227777,-388.272788,9
106561,COC12CC(C1C)C2O,1.0781,79.0,-0.2359,0.0754,0.3113,0.180854,35.857,-424.165906,-424.156236,-424.155292,-424.200435,9
106562,COC12CC(C1O)C2O,3.3595,71.7,-0.2478,0.0661,0.314,0.157397,34.544,-460.0914,-460.082174,-460.08123,-460.125279,9
106563,COC12CN(C1C)C2C,1.5098,83.2,-0.2357,0.0842,0.3199,0.192944,36.211,-404.268191,-404.258437,-404.257493,-404.302694,9
106564,OCC12CC(C1O)C2O,3.9674,71.43,-0.2467,0.0542,0.301,0.158529,34.42,-460.097328,-460.088392,-460.087448,-460.130533,9
106565,OCC12NC(C1O)C2O,2.158,68.01,-0.2482,0.0551,0.3033,0.147233,33.32,-476.137917,-476.129137,-476.128193,-476.171472,9
106566,OCC12OC(C1O)C2O,1.2017,64.23,-0.2569,0.0488,0.3057,0.134321,32.756,-496.016538,-496.007893,-496.006949,-496.049811,9
106567,CCC12CC(C=C1)C2=O,2.2895,80.29,-0.2408,0.0044,0.2452,0.159121,31.903,-385.886155,-385.877921,-385.876977,-385.918926,9
106568,CCC12NC(C=C1)C2=O,1.4176,77.42,-0.2462,-0.0009,0.2454,0.147676,31.189,-401.92426,-401.916068,-401.915124,-401.957213,9
106569,CCC12OC(C=C1)C2=O,2.1706,73.58,-0.2549,-0.0112,0.2437,0.134813,30.581,-421.805804,-421.797711,-421.796767,-421.838673,9
106570,COC12CC(C=C1)C2=O,1.8721,73.45,-0.2281,-0.0013,0.2268,0.135065,30.422,-421.798884,-421.790846,-421.789902,-421.831587,9
106571,OCC12CC(C=C1)C2=O,2.4841,73.0,-0.2487,-0.0038,0.2449,0.136102,30.223,-421.807851,-421.800007,-421.799062,-421.840398,9
106572,OCC12NC(C=C1)C2=O,1.6178,70.08,-0.2526,-0.0068,0.2458,0.124473,29.69,-437.844056,-437.836197,-437.835253,-437.876753,9
106573,OCC12OC(C=C1)C2=O,1.8943,66.21,-0.2591,-0.016,0.243,0.111495,29.148,-457.725316,-457.717502,-457.716558,-457.758119,9
106574,CC1C2CC1(CO)C=C2,1.5448,83.0,-0.2192,0.0223,0.2415,0.182602,34.219,-387.051067,-387.042403,-387.041459,-387.084051,9
106575,CC1C2OC1(CO)C=C2,2.2805,74.92,-0.2391,-0.0006,0.2385,0.158696,32.659,-422.975823,-422.967524,-422.96658,-423.008461,9
106576,CCC12CC(C=C1)C2C,0.2203,89.86,-0.2207,0.0157,0.2364,0.206131,35.425,-351.133371,-351.124524,-351.12358,-351.166424,9
106577,CCC12CC(C=C1)C2O,1.4106,82.5,-0.2341,0.0035,0.2376,0.183024,33.755,-387.064895,-387.056492,-387.055548,-387.097666,9
106578,CCC12NC(C=C1)C2O,0.5062,78.91,-0.2305,-0.0024,0.2281,0.171544,33.035,-403.101293,-403.093008,-403.092064,-403.133933,9
106579,CCC12OC(C=C1)C2C,1.6785,82.17,-0.2309,0.0015,0.2324,0.181755,34.216,-387.054272,-387.045575,-387.04463,-387.087297,9
106580,CCC12OC(C=C1)C2O,1.6743,75.28,-0.234,0.0043,0.2383,0.158059,33.094,-422.980358,-422.971792,-422.970847,-423.013343,9
106581,CN1C2CC1(CO)C=C2,2.0551,79.06,-0.216,0.0075,0.2235,0.170862,33.314,-403.079073,-403.070707,-403.069763,-403.111651,9
106582,COC12CC(C=C1)C2C,0.9258,82.99,-0.2266,0.0116,0.2382,0.182279,33.839,-387.050108,-387.041541,-387.040596,-387.082867,9
106583,COC12CC(C=C1)C2O,2.4757,75.65,-0.2395,-0.0007,0.2388,0.15908,32.222,-422.97993,-422.971805,-422.97086,-423.012323,9
106584,OCC12CC(C=C1)C2O,0.9295,75.68,-0.2338,0.0056,0.2395,0.159661,32.385,-422.985142,-422.976985,-422.976041,-423.01776,9
106585,OCC12NC(C=C1)C2O,1.4298,71.62,-0.2424,-0.0084,0.234,0.148583,31.376,-439.022897,-439.015019,-439.014074,-439.055174,9
106586,OCC12OC(C=C1)C2O,2.7957,67.94,-0.2405,-0.0007,0.2398,0.134949,31.54,-458.901372,-458.893152,-458.892208,-458.934127,9
106587,CCC12CC(C=C1)C=C2,0.0993,85.94,-0.2177,-0.0014,0.2163,0.183939,32.395,-349.949288,-349.941443,-349.940499,-349.981379,9
106588,CCC12OC(C=C1)C=C2,1.5204,78.04,-0.2168,-0.0162,0.2006,0.159447,31.245,-385.867456,-385.859793,-385.858849,-385.899292,9
106589,COC12CC(C=C1)C=C2,1.1031,78.93,-0.2237,-0.0047,0.219,0.160007,30.831,-385.863165,-385.855567,-385.854623,-385.895157,9
106590,COC12OC(C=C1)C=C2,1.6386,71.08,-0.222,-0.021,0.201,0.135666,29.549,-421.786576,-421.779206,-421.778262,-421.818178,9
106591,OCC12CC(C=C1)C=C2,1.3419,79.0,-0.2159,0.0001,0.216,0.160716,30.947,-385.870974,-385.863437,-385.862493,-385.902677,9
106592,OCC12OC(C=C1)C=C2,2.3553,70.59,-0.2247,-0.0226,0.2021,0.136482,29.574,-421.789817,-421.782576,-421.781632,-421.821265,9
106593,CCC12CC(C1)(C2)OC,1.1809,86.97,-0.2452,0.0883,0.3335,0.205094,36.167,-388.245347,-388.23585,-388.234906,-388.279673,9
106594,CCC12CC(CC)(C1)C2,0.0131,94.02,-0.2788,0.0903,0.3691,0.228659,37.875,-352.327689,-352.317848,-352.316904,-352.362414,9
106595,CCC12CC(CC)(C1)O2,1.5315,86.77,-0.227,0.094,0.3211,0.20406,37.0,-388.24751,-388.237786,-388.236842,-388.282053,9
106596,CCC12CC(CO)(C1)C2,1.2084,87.15,-0.2621,0.0757,0.3378,0.205237,36.584,-388.246931,-388.237295,-388.236351,-388.281493,9
106597,CCC12CC(CO)(C1)O2,2.3051,79.43,-0.2391,0.0792,0.3183,0.181013,35.403,-424.168447,-424.159121,-424.158177,-424.202619,9
106598,COC12CC(C1)(C2)OC,1.0552,79.89,-0.2432,0.0911,0.3342,0.181194,34.612,-424.160163,-424.150934,-424.14999,-424.194274,9
106599,COC12CC(CO)(C1)C2,2.1495,80.15,-0.2459,0.0728,0.3187,0.181516,34.944,-424.164689,-424.155357,-424.154412,-424.198947,9
106600,OCC12CC(CO)(C1)C2,0.8856,80.3,-0.2614,0.0742,0.3356,0.181808,35.298,-424.166224,-424.15679,-424.155846,-424.200629,9
106601,OCC12CC(CO)(C1)O2,1.2292,72.16,-0.2502,0.0656,0.3158,0.157894,33.86,-460.088988,-460.080034,-460.07909,-460.122804,9
106602,CCC12CC(CC1)C2=O,2.7608,81.81,-0.2278,-0.0004,0.2273,0.183697,32.982,-387.107752,-387.099273,-387.098329,-387.140741,9
106603,CCC12CC(CO1)C2=O,2.3872,75.33,-0.2239,-0.0172,0.2067,0.159103,31.737,-423.022359,-423.014066,-423.013122,-423.055215,9
106604,CCC12CC(OC1)C2=O,2.6438,74.82,-0.2248,-0.0187,0.2061,0.159267,31.659,-423.01747,-423.009175,-423.00823,-423.050399,9
106605,CCC12CCC(N1)C2=O,3.2442,78.49,-0.2365,-0.0088,0.2277,0.171853,32.45,-403.146128,-403.137689,-403.136745,-403.179153,9
106606,CCC12CCC(O1)C2=O,2.3577,74.88,-0.243,-0.0114,0.2317,0.159064,31.867,-423.028941,-423.020561,-423.019617,-423.061952,9
106607,COC12CC(CC1)C2=O,2.4524,74.89,-0.219,-0.0063,0.2128,0.159702,31.501,-423.020258,-423.011981,-423.011037,-423.053138,9
106608,COC12CC(OC1)C2=O,1.7289,67.97,-0.2222,-0.0257,0.1966,0.13518,30.213,-458.927915,-458.919795,-458.918851,-458.960781,9
106609,OCC12CC(CC1)C2=O,3.1187,74.51,-0.2397,-0.0115,0.2283,0.160845,31.172,-423.030337,-423.022334,-423.02139,-423.062848,9
106610,OCC12CC(CO1)C2=O,2.5376,67.93,-0.2324,-0.0259,0.2065,0.136028,30.096,-458.942428,-458.934557,-458.933613,-458.974896,9
106611,OCC12CC(OC1)C2=O,2.5831,67.62,-0.235,-0.0291,0.2059,0.136255,29.949,-458.939208,-458.931335,-458.930391,-458.971773,9
106612,OCC12CCC(N1)C2=O,3.185,71.04,-0.2467,-0.0184,0.2283,0.149026,30.682,-439.066499,-439.058535,-439.057591,-439.09906,9
106613,OCC12CCC(O1)C2=O,3.5654,67.84,-0.2486,-0.0186,0.23,0.135929,30.286,-458.948525,-458.94056,-458.939616,-458.981046,9
106614,CC1C2CC1(CO)CC2,1.3883,85.16,-0.2607,0.0751,0.3358,0.207088,35.306,-388.281506,-388.272586,-388.271642,-388.314662,9
106615,CC1C2CC1(CO)CO2,2.9463,77.91,-0.23,0.067,0.297,0.182856,33.925,-424.197253,-424.188495,-424.187551,-424.230448,9
106616,CC1C2CC1(CO)OC2,2.4849,77.84,-0.2429,0.0827,0.3255,0.183378,33.545,-424.203874,-424.195371,-424.194427,-424.23669,9
106617,CC1C2CCC1(CO)O2,2.2437,77.2,-0.2478,0.0729,0.3208,0.183366,33.701,-424.210198,-424.201616,-424.200671,-424.243134,9
106618,CCC12CC(CC1)C2C,0.1527,91.95,-0.2746,0.0838,0.3584,0.230764,36.462,-352.362824,-352.353731,-352.352787,-352.396151,9
106619,CCC12CC(CC1)C2O,1.4423,84.37,-0.2465,0.0673,0.3139,0.207087,35.383,-388.291467,-388.282551,-388.281607,-388.324732,9
106620,CCC12CC(CO1)C2C,1.3842,85.12,-0.2331,0.0849,0.3181,0.206325,35.185,-388.285423,-388.276476,-388.275532,-388.31867,9
106621,CCC12CC(CO1)C2O,2.6782,78.18,-0.2309,0.0698,0.3007,0.182692,34.022,-424.210314,-424.201588,-424.200644,-424.243383,9
106622,CCC12CC(OC1)C2C,1.7502,84.7,-0.2342,0.0809,0.3151,0.206469,35.106,-388.280751,-388.271814,-388.27087,-388.314065,9
106623,CCC12CC(OC1)C2O,1.6098,77.2,-0.2405,0.0774,0.3178,0.183424,33.449,-424.210347,-424.201898,-424.200954,-424.243212,9
106624,CCC12CCC(O1)C2C,1.486,84.83,-0.2398,0.0846,0.3244,0.206415,35.264,-388.288495,-388.279551,-388.278606,-388.321731,9
106625,CCC12CCC(O1)C2O,1.3323,77.43,-0.2504,0.0784,0.3288,0.183244,33.653,-424.214774,-424.206284,-424.20534,-424.247604,9
106626,COC12CC(CC1)C2C,0.9332,85.13,-0.24,0.088,0.328,0.206811,34.948,-388.279839,-388.270938,-388.269994,-388.313116,9
106627,COC12CC(CC1)C2O,1.4744,77.97,-0.2395,0.077,0.3165,0.1832,33.806,-424.207106,-424.19843,-424.197485,-424.240143,9
106628,COC12CC(OC1)C2C,1.3871,77.93,-0.2394,0.0788,0.3182,0.182536,33.561,-424.195452,-424.186743,-424.185799,-424.228674,9
106629,COC12CC(OC1)C2O,2.273,70.41,-0.2434,0.0689,0.3124,0.159347,31.978,-460.123117,-460.114874,-460.11393,-460.155909,9
106630,OCC12CC(CC1)C2O,0.7982,77.58,-0.2511,0.0684,0.3196,0.183693,34.055,-424.212299,-424.203625,-424.202681,-424.245336,9
106631,OCC12CC(CO1)C2O,3.5282,70.84,-0.2431,0.0637,0.3067,0.159742,32.369,-460.13208,-460.123789,-460.122845,-460.164721,9
106632,OCC12CC(OC1)C2O,1.9418,70.47,-0.2417,0.066,0.3078,0.160034,32.103,-460.130881,-460.12267,-460.121725,-460.163562,9
106633,OCC12CCC(O1)C2O,1.661,70.05,-0.2536,0.0641,0.3177,0.160035,32.182,-460.135478,-460.127322,-460.126378,-460.16802,9
106634,CC12CC1(CO)CC2=O,3.1027,77.13,-0.2403,-0.0086,0.2317,0.157605,34.357,-423.02008,-423.010775,-423.009831,-423.054267,9
106635,CC12CC1(CO)NC2=O,3.9812,72.82,-0.2417,0.0098,0.2515,0.146591,33.607,-439.078444,-439.069378,-439.068434,-439.112154,9
106636,CC12CC1(CO)OC2=N,1.3278,74.38,-0.261,0.0183,0.2793,0.146236,33.488,-439.058296,-439.049229,-439.048285,-439.092282,9
106637,CC12CC1(CO)OC2=O,3.0367,69.12,-0.2746,0.0003,0.2749,0.134228,32.444,-458.961879,-458.952966,-458.952022,-458.995796,9
106638,CC12NC1(CO)CC2=O,1.5486,73.6,-0.2431,-0.0219,0.2213,0.146274,33.441,-439.06357,-439.054422,-439.053478,-439.097841,9
106639,CC12OC1(CO)CC2=O,2.2322,69.73,-0.2442,-0.0275,0.2168,0.133027,33.076,-458.94171,-458.932586,-458.931642,-458.975915,9
106640,CCC12CC(=O)C1(C)N2,3.9556,80.95,-0.2291,-0.0101,0.219,0.169054,35.17,-403.13681,-403.1273,-403.126356,-403.171182,9
106641,CCC12CC(=O)C1(C)O2,3.1762,77.1,-0.2367,-0.021,0.2157,0.156163,34.589,-423.022401,-423.012914,-423.01197,-423.056918,9
106642,CCC12CC1(C)C(=N)O2,2.9375,81.77,-0.2523,0.026,0.2783,0.16948,34.927,-403.139182,-403.129803,-403.128859,-403.173344,9
106643,CCC12CC1(C)C(=O)C2,3.4183,84.54,-0.2342,-0.0014,0.2327,0.18084,35.741,-387.100283,-387.090673,-387.089729,-387.134765,9
106644,CCC12CC1(C)C(=O)N2,3.8249,80.47,-0.2378,0.0142,0.252,0.169779,34.992,-403.159583,-403.150165,-403.149221,-403.193811,9
106645,CCC12CC1(C)C(=O)O2,4.3891,76.39,-0.2642,0.0081,0.2723,0.157463,33.9,-423.042816,-423.033582,-423.032638,-423.076928,9
106646,CCC12CC1(N)C(=N)O2,1.8704,78.4,-0.2372,0.0229,0.2601,0.158872,34.388,-419.184232,-419.175106,-419.174162,-419.218074,9
106647,CCC12CC1(N)C(=O)O2,3.497,73.0,-0.2412,0.0051,0.2463,0.146846,33.382,-439.087558,-439.078592,-439.077648,-439.121315,9
106648,CCC12CC1(O)C(=N)N2,3.0124,78.84,-0.2169,0.016,0.2329,0.158183,34.753,-419.170734,-419.161502,-419.160558,-419.204715,9
106649,CCC12CC1(O)C(=N)O2,2.5003,74.8,-0.2564,0.0192,0.2756,0.14579,33.742,-439.057853,-439.048806,-439.047861,-439.091647,9
106650,CCC12CC1(O)C(=O)C2,3.4264,77.49,-0.2335,-0.0073,0.2262,0.157194,34.55,-423.020338,-423.011053,-423.010109,-423.054436,9
106651,CCC12CC1(O)C(=O)N2,3.6675,73.4,-0.2359,0.0068,0.2427,0.14621,33.751,-439.078475,-439.069426,-439.068482,-439.112264,9
106652,CCC12CC1(O)C(=O)O2,4.1378,69.46,-0.261,0.0007,0.2617,0.133822,32.673,-458.960937,-458.952071,-458.951127,-458.994627,9
106653,COC12CC1(C)C(=O)C2,3.5493,77.68,-0.2383,-0.0072,0.2311,0.156728,34.239,-423.011048,-423.001652,-423.000707,-423.045388,9
106654,COC12CC1(O)C(=O)C2,3.8368,70.77,-0.2371,-0.0131,0.2241,0.13288,33.142,-458.928614,-458.91948,-458.918536,-458.962653,9
106655,NC12CC1(CO)NC2=O,1.1516,69.77,-0.2296,0.0029,0.2325,0.135949,33.08,-455.123482,-455.114596,-455.113652,-455.1573,9
106656,NC12CC1(CO)OC2=N,0.5636,71.06,-0.2445,0.0152,0.2596,0.135562,32.99,-455.103377,-455.094541,-455.093597,-455.137108,9
106657,NC12CC1(CO)OC2=O,2.361,65.79,-0.2488,-0.0026,0.2462,0.123566,31.958,-475.006642,-474.997984,-474.99704,-475.040249,9
106658,OCC12CC1(O)C(=N)N2,1.9282,71.86,-0.2421,0.0076,0.2497,0.135215,33.117,-455.096229,-455.087324,-455.08638,-455.130155,9
106659,OCC12CC1(O)C(=N)O2,1.157,67.48,-0.2631,0.0117,0.2748,0.12247,32.335,-474.976757,-474.967993,-474.967049,-475.010448,9
106660,OCC12CC1(O)C(=O)C2,2.2183,70.96,-0.2442,-0.0137,0.2305,0.13433,32.811,-458.943114,-458.934255,-458.933311,-458.976981,9
106661,OCC12CC1(O)C(=O)N2,2.199,66.18,-0.2435,-0.0006,0.2429,0.122873,32.402,-474.997478,-474.988655,-474.98771,-475.031296,9
106662,OCC12CC1(O)C(=O)O2,2.8778,62.27,-0.2697,-0.007,0.2627,0.110555,31.227,-494.879781,-494.871227,-494.870283,-494.913309,9
106663,CC12CC1(CO)CC2O,1.3884,79.02,-0.2466,0.0693,0.3159,0.181126,36.659,-424.194226,-424.18454,-424.183595,-424.228508,9
106664,CC12NC1(CO)CC2O,0.6872,75.2,-0.2459,0.0664,0.3124,0.169777,35.78,-440.240425,-440.230855,-440.229911,-440.274843,9
106665,CC12OC1(CO)CC2O,1.7609,71.91,-0.2521,0.0651,0.3172,0.156629,35.429,-460.123144,-460.113576,-460.112632,-460.15748,9
106666,CC1CC2(CO)CC12C,1.5644,86.83,-0.2422,0.0739,0.316,0.20425,38.128,-388.267911,-388.2578,-388.256856,-388.302577,9
106667,CC1CC2(CO)CC12O,0.7736,79.56,-0.2417,0.0711,0.3128,0.180648,36.991,-424.191619,-424.181756,-424.180812,-424.226123,9
106668,CC1CC2(CO)NC12C,1.0283,82.8,-0.2146,0.0559,0.2705,0.193245,37.326,-404.31205,-404.302169,-404.301225,-404.346278,9
106669,CC1CC2(CO)OC12C,2.1445,78.99,-0.2484,0.0746,0.323,0.180246,36.615,-424.200836,-424.191015,-424.190071,-424.235372,9
106670,CC1OC2(CO)CC12C,2.398,79.21,-0.2329,0.0662,0.2992,0.180339,36.582,-424.191667,-424.181853,-424.180908,-424.226246,9
106671,CC1OC2(CO)CC12O,2.2732,72.24,-0.2277,0.0548,0.2825,0.156793,35.278,-460.112887,-460.10343,-460.102486,-460.147177,9
106672,CCC12CC(C)C1(C)O2,1.7532,86.28,-0.2354,0.0846,0.3201,0.203324,38.128,-388.279483,-388.269343,-388.268398,-388.314281,9
106673,CCC12CC(O)C1(C)N2,1.0126,83.2,-0.2167,0.0765,0.2932,0.192702,37.489,-404.315254,-404.305327,-404.304383,-404.349699,9
106674,CCC12CC(O)C1(C)O2,1.6571,79.34,-0.2402,0.0706,0.3108,0.17965,37.002,-424.202915,-424.192964,-424.19202,-424.237595,9
106675,CCC12CC1(C)C(C)C2,0.2688,93.63,-0.2344,0.0851,0.3195,0.227803,39.271,-352.348681,-352.338452,-352.337508,-352.383362,9
106676,CCC12CC1(C)C(C)O2,1.6054,86.5,-0.2225,0.084,0.3066,0.203552,37.995,-388.27203,-388.261961,-388.261017,-388.30663,9
106677,CCC12CC1(C)C(O)C2,1.6643,86.36,-0.2403,0.0723,0.3126,0.204309,38.068,-388.273414,-388.263416,-388.262471,-388.30797,9
106678,CCC12CC1(O)C(C)C2,1.0619,86.43,-0.2373,0.0762,0.3135,0.204247,38.081,-388.272777,-388.262807,-388.261863,-388.30726,9
106679,CCC12CC1(O)C(C)O2,1.8751,79.47,-0.2242,0.0704,0.2946,0.179942,36.798,-424.194189,-424.184389,-424.183445,-424.228631,9
106680,CCC12CC1(O)C(O)C2,1.8191,79.24,-0.2214,0.0608,0.2822,0.181046,36.418,-424.197723,-424.188188,-424.187244,-424.231942,9
106681,COC12CC1(C)C(C)C2,0.7591,87.02,-0.2374,0.093,0.3304,0.203793,37.752,-388.262601,-388.252573,-388.251629,-388.297151,9
106682,COC12CC1(C)C(O)C2,1.7232,79.72,-0.2448,0.0762,0.321,0.180342,36.513,-424.187218,-424.177451,-424.176507,-424.221592,9
106683,COC12CC1(C)N(C)C2,0.5731,84.2,-0.1981,0.0904,0.2885,0.191968,36.943,-404.288374,-404.278483,-404.277539,-404.322778,9
106684,COC12CC1(O)C(C)C2,1.4364,79.69,-0.2292,0.0682,0.2973,0.180298,36.446,-424.185166,-424.17547,-424.174526,-424.219435,9
106685,COC12CC1(O)C(O)C2,2.1336,72.68,-0.2261,0.0629,0.289,0.156993,34.888,-460.109145,-460.099844,-460.098899,-460.143133,9
106686,OCC12CC1(O)C(O)C2,0.4855,71.95,-0.2292,0.0577,0.2869,0.157846,35.011,-460.118668,-460.10943,-460.108486,-460.152625,9
106687,CC12CC1(CO)C1CC21,1.6219,82.44,-0.2484,0.07,0.3184,0.182244,34.618,-387.044909,-387.035965,-387.035021,-387.078456,9
106688,CC12CC1(CO)C1CN21,1.402,78.56,-0.2261,0.0645,0.2906,0.170552,33.766,-403.08176,-403.073031,-403.072087,-403.114903,9
106689,CC12CC1(CO)C1NC21,2.2702,79.13,-0.2315,0.0693,0.3008,0.170763,33.879,-403.082169,-403.073324,-403.072379,-403.115679,9
106690,CC12CC1(CO)C1OC21,1.4249,74.76,-0.2519,0.0637,0.3156,0.157899,33.228,-422.963762,-422.954975,-422.954031,-422.997289,9
106691,CC12CC1(CO)N1CC21,2.3713,78.85,-0.2356,0.0685,0.3042,0.170539,33.7,-403.082512,-403.073746,-403.072802,-403.115867,9
106692,CC12NC1(CO)C1CC21,2.9009,78.36,-0.2503,0.087,0.3373,0.17157,33.154,-403.093666,-403.085277,-403.084333,-403.126211,9
106693,CC12NC1(CO)C1NC21,2.7831,75.19,-0.2381,0.0773,0.3154,0.159565,32.861,-419.126753,-419.11816,-419.117216,-419.160066,9
106694,CC12NC1(CO)C1OC21,2.2696,70.87,-0.2504,0.0626,0.313,0.146706,32.23,-439.006959,-438.998433,-438.997489,-439.040242,9
106695,CC12OC1(CO)C1CC21,2.1914,74.77,-0.2486,0.0724,0.321,0.15795,33.171,-422.971761,-422.963093,-422.962149,-423.00508,9
106696,CC12OC1(CO)C1NC21,1.967,71.42,-0.24,0.0678,0.3078,0.146446,32.419,-439.006542,-438.997994,-438.997049,-439.039769,9
106697,CC12OC1(CO)C1OC21,1.723,67.3,-0.2521,0.0526,0.3047,0.13357,31.776,-458.885954,-458.877479,-458.876535,-458.919152,9
106698,CCC12CC1(C)C1CC21,0.0794,89.79,-0.2434,0.0908,0.3342,0.205514,35.943,-351.124857,-351.115682,-351.114737,-351.158449,9
106699,CCC12CC1(C)C1CN21,1.617,86.2,-0.2247,0.0865,0.3113,0.193748,35.147,-367.162006,-367.152953,-367.152009,-367.195464,9
106700,CCC12CC1(C)C1NC21,1.2488,86.48,-0.2253,0.0929,0.3182,0.194057,35.184,-367.162274,-367.153203,-367.152259,-367.195828,9
106701,CCC12CC1(C)C1OC21,1.8105,82.06,-0.2472,0.0811,0.3283,0.181207,34.535,-387.04422,-387.035205,-387.034261,-387.077794,9
106702,CCC12CC1(C)N1CC21,1.685,86.12,-0.2243,0.0843,0.3085,0.193718,35.145,-367.161842,-367.152794,-367.15185,-367.195357,9
106703,CCC12CC1(O)C1CC21,1.2223,82.54,-0.2421,0.0786,0.3207,0.181904,34.759,-387.047677,-387.038763,-387.037819,-387.081122,9
106704,CCC12CC1(O)C1CN21,1.4248,79.12,-0.2311,0.0713,0.3024,0.170232,33.905,-403.084421,-403.075674,-403.07473,-403.117603,9
106705,CCC12CC1(O)C1NC21,1.678,79.03,-0.2253,0.0839,0.3093,0.170801,33.665,-403.086615,-403.077973,-403.077029,-403.119862,9
106706,CCC12CC1(O)C1OC21,2.911,74.85,-0.2441,0.0651,0.3092,0.157536,33.332,-422.96427,-422.955537,-422.954592,-422.997651,9
106707,CCC12NC1(C)C1CC21,1.4058,85.89,-0.245,0.0937,0.3386,0.194196,35.143,-367.169467,-367.160413,-367.159469,-367.20304,9
106708,CCC12NC1(C)C1NC21,2.0299,82.68,-0.2338,0.088,0.3218,0.182573,34.442,-383.205537,-383.196568,-383.195624,-383.239111,9
106709,CCC12NC1(C)C1OC21,1.0829,78.29,-0.2453,0.0692,0.3145,0.1697,33.822,-403.086242,-403.077327,-403.076382,-403.119847,9
106710,CCC12OC1(C)C1CC21,1.7441,82.17,-0.2362,0.0865,0.3227,0.181138,34.68,-387.051308,-387.042307,-387.041362,-387.084806,9
106711,CCC12OC1(C)C1NC21,1.2022,78.82,-0.234,0.08,0.314,0.169564,33.95,-403.086277,-403.077371,-403.076426,-403.119775,9
106712,CCC12OC1(C)C1OC21,0.5434,74.63,-0.2427,0.0622,0.3049,0.156664,33.325,-422.966179,-422.957332,-422.956388,-422.999686,9
106713,COC12CC1(C)C1CC21,0.9575,83.17,-0.2409,0.0949,0.3357,0.181596,34.348,-387.038361,-387.029405,-387.028461,-387.07178,9
106714,COC12CC1(C)C1NC21,2.3106,79.85,-0.225,0.0889,0.314,0.170027,33.603,-403.073211,-403.06436,-403.063416,-403.106607,9
106715,COC12CC1(C)C1OC21,2.5507,75.44,-0.2427,0.0736,0.3162,0.157205,32.934,-422.954825,-422.946041,-422.945097,-422.988233,9
106716,COC12CC1(C)N1CC21,1.4055,79.67,-0.2325,0.0827,0.3152,0.169662,33.612,-403.07474,-403.065867,-403.064923,-403.108181,9
106717,COC12CC1(O)C1CC21,1.676,75.85,-0.2293,0.0732,0.3025,0.15807,33.06,-422.959981,-422.95135,-422.950406,-422.993163,9
106718,COC12CC1(O)C1NC21,2.5275,72.39,-0.2256,0.084,0.3096,0.146643,32.171,-438.995533,-438.987079,-438.986135,-439.028618,9
106719,COC12CC1(O)C1OC21,2.0878,68.06,-0.2394,0.066,0.3054,0.133729,31.556,-458.875904,-458.867509,-458.866565,-458.908989,9
106720,OCC12CC1(O)C1CC21,2.6923,75.31,-0.233,0.0649,0.2979,0.158842,33.249,-422.96867,-422.960109,-422.959165,-423.001845,9
106721,OCC12CC1(O)C1CN21,2.2249,71.83,-0.2404,0.0657,0.3061,0.14693,32.501,-439.004781,-438.996291,-438.995347,-439.037922,9
106722,OCC12CC1(O)C1NC21,3.0679,71.86,-0.234,0.0677,0.3017,0.147524,32.331,-439.006475,-438.998076,-438.997132,-439.039614,9
106723,OCC12CC1(O)C1OC21,1.5237,67.56,-0.2452,0.0596,0.3048,0.134564,31.726,-458.886799,-458.878451,-458.877507,-458.919969,9
106724,CC12CC1(CO)CC=C2,1.3975,83.9,-0.2229,0.025,0.2478,0.182252,34.991,-387.087564,-387.078553,-387.077609,-387.120874,9
106725,CC12CC1(CO)OC=N2,0.4517,71.54,-0.245,0.0126,0.2576,0.147156,32.257,-439.081641,-439.073084,-439.07214,-439.114887,9
106726,CC12NC1(CO)CC=C2,2.1133,79.52,-0.2293,0.0053,0.2346,0.171347,33.893,-403.136353,-403.1276,-403.126656,-403.169694,9
106727,CC12OC1(CO)CC=C2,1.9071,75.79,-0.2432,0.0025,0.2457,0.158138,33.502,-423.019223,-423.01047,-423.009526,-423.052588,9
106728,CCC12CC1(C)C=CC2,0.2122,90.7,-0.2207,0.0255,0.2462,0.205666,36.312,-351.167382,-351.15816,-351.157216,-351.200773,9
106729,CCC12CC1(C)N=CO2,1.685,78.81,-0.2392,0.0202,0.2594,0.17044,33.675,-403.161642,-403.152805,-403.151861,-403.194957,9
106730,CCC12CC1(O)C=CC2,1.2254,83.24,-0.2245,0.0211,0.2456,0.181828,35.239,-387.090698,-387.081685,-387.08074,-387.124022,9
106731,CCC12CC=CC1(C)N2,1.643,87.07,-0.2208,0.0207,0.2415,0.194157,35.577,-367.209485,-367.200379,-367.199435,-367.24285,9
106732,CCC12CC=CC1(C)O2,1.7061,83.13,-0.2386,0.0085,0.2471,0.181158,35.096,-387.097956,-387.088827,-387.087883,-387.131571,9
106733,COC12CC1(C)C=CC2,0.9911,83.98,-0.2253,0.0219,0.2471,0.181547,34.823,-387.081716,-387.072675,-387.07173,-387.115001,9
106734,COC12CC1(O)C=CC2,2.3308,76.18,-0.2257,0.0171,0.2428,0.157796,33.704,-423.00343,-422.994597,-422.993653,-423.03661,9
106735,OCC12CC1(O)C=CC2,0.7634,76.41,-0.2275,0.0201,0.2476,0.15843,33.91,-423.010965,-423.00215,-423.001206,-423.044339,9
106736,CC12CC(=O)C1(CO)N2,3.2576,73.55,-0.236,-0.0173,0.2186,0.145832,33.682,-439.056679,-439.047474,-439.04653,-439.091452,9
106737,CC12CC(=O)C1(CO)O2,3.7387,69.55,-0.246,-0.0324,0.2137,0.13311,32.946,-458.94027,-458.931226,-458.930282,-458.974361,9
106738,CC12CC1(CO)C(=N)O2,3.0729,74.2,-0.2561,0.0156,0.2717,0.146661,33.084,-439.06041,-439.05156,-439.050616,-439.09404,9
106739,CC12CC1(CO)C(=O)C2,3.6796,77.01,-0.2449,-0.014,0.2309,0.158036,33.904,-423.021128,-423.012035,-423.011091,-423.05519,9
106740,CC12CC1(CO)C(=O)N2,3.9241,73.06,-0.2475,0.0053,0.2527,0.14684,33.309,-439.080209,-439.071247,-439.070302,-439.114125,9
106741,CC12CC1(CO)C(=O)O2,3.6019,68.9,-0.2696,-0.0001,0.2695,0.134354,32.317,-458.9625,-458.953644,-458.952699,-458.99659,9
106742,CCC12CC1(C)CC2=O,3.2745,84.32,-0.234,-0.0023,0.2316,0.180942,35.661,-387.100612,-387.091085,-387.090141,-387.134981,9
106743,CCC12CC1(C)NC2=O,3.6858,80.26,-0.2375,0.0141,0.2515,0.169973,34.866,-403.159793,-403.150507,-403.149563,-403.19377,9
106744,CCC12CC1(C)OC2=N,2.8148,81.31,-0.2525,0.0255,0.278,0.169542,34.868,-403.139291,-403.129976,-403.129032,-403.17336,9
106745,CCC12CC1(C)OC2=O,4.3316,75.99,-0.2641,0.0078,0.2719,0.157509,33.839,-423.042813,-423.033629,-423.032685,-423.076934,9
106746,CCC12CC1(O)CC2=O,3.8346,77.31,-0.2336,-0.0058,0.2278,0.15693,34.692,-423.020437,-423.010934,-423.00999,-423.055191,9
106747,CCC12NC1(C)CC2=O,2.3308,80.83,-0.236,-0.0157,0.2203,0.169564,34.845,-403.14363,-403.134244,-403.1333,-403.177938,9
106748,CCC12OC1(C)CC2=O,3.0255,76.85,-0.2363,-0.0215,0.2148,0.156254,34.528,-423.022612,-423.013181,-423.012237,-423.05709,9
106749,CNC12CC1(C)OC2=N,3.4292,78.28,-0.2234,0.0261,0.2495,0.157819,34.513,-419.17031,-419.160991,-419.160046,-419.204725,9
106750,CNC12CC1(C)OC2=O,5.1479,72.82,-0.2305,0.0087,0.2392,0.145596,33.737,-439.074473,-439.065182,-439.064238,-439.109325,9
106751,CNC12CC1(O)CC2=O,4.3649,73.85,-0.2158,-0.0072,0.2086,0.14547,34.25,-439.05319,-439.04392,-439.042975,-439.087446,9
106752,COC12CC1(C)CC2=O,2.9706,77.75,-0.2298,-0.0083,0.2215,0.156888,34.145,-423.010952,-423.001651,-423.000707,-423.045085,9
106753,COC12CC1(C)NC2=N,2.0649,78.79,-0.2301,0.0193,0.2494,0.157666,34.576,-419.159464,-419.150158,-419.149214,-419.19341,9
106754,COC12CC1(C)NC2=O,3.4355,73.7,-0.233,0.0071,0.2401,0.145841,33.394,-439.069003,-439.059883,-439.058939,-439.102902,9
106755,COC12CC1(C)OC2=N,2.3449,74.84,-0.2534,0.0193,0.2727,0.145392,33.404,-439.048159,-439.03904,-439.038096,-439.082059,9
106756,COC12CC1(C)OC2=O,4.0048,69.56,-0.2565,0.0012,0.2576,0.13336,32.38,-458.951135,-458.942155,-458.941211,-458.985031,9
106757,COC12CC1(O)CC2=O,3.5987,70.83,-0.2318,-0.0109,0.2209,0.133025,33.081,-458.929553,-458.920447,-458.919503,-458.96358,9
106758,OCC12CC1(O)CC2=O,3.8402,69.65,-0.2475,-0.0182,0.2292,0.134055,32.958,-458.941101,-458.932112,-458.931167,-458.975404,9
106759,CC12CC(O)C1(CO)N2,2.2518,75.85,-0.224,0.0649,0.2889,0.16933,36.155,-440.235244,-440.225498,-440.224554,-440.270187,9
106760,CC12CC(O)C1(CO)O2,3.3441,71.68,-0.2467,0.0527,0.2994,0.156822,35.199,-460.121539,-460.112098,-460.111154,-460.155728,9
106761,CC12CC1(CO)C(O)C2,2.5873,78.71,-0.2442,0.0574,0.3017,0.181514,36.235,-424.194111,-424.184616,-424.183672,-424.228267,9
106762,CC1CC2(C)CC12CO,1.5361,86.2,-0.2412,0.0743,0.3155,0.204598,37.979,-388.270307,-388.260323,-388.259379,-388.30475,9
106763,CC1CC2(C)NC12CO,1.0266,82.74,-0.2145,0.0562,0.2707,0.193136,37.391,-404.312015,-404.302089,-404.301145,-404.346335,9
106764,CC1CC2(C)OC12CO,2.0345,78.9,-0.2481,0.0695,0.3177,0.180229,36.637,-424.201205,-424.191375,-424.190431,-424.235755,9
106765,CC1CC2(O)CC12CO,2.418,78.61,-0.2463,0.0705,0.3168,0.181044,36.741,-424.19475,-424.185068,-424.184124,-424.229022,9
106766,CC1OC2(C)CC12CO,1.4372,79.11,-0.23,0.0691,0.2991,0.180289,36.633,-424.192585,-424.182801,-424.181857,-424.226971,9
106767,CCC12CC1(C)CC2C,0.306,93.4,-0.2342,0.0853,0.3194,0.228009,39.178,-352.346043,-352.335909,-352.334965,-352.380671,9
106768,CCC12CC1(C)CC2O,1.6234,86.26,-0.24,0.0712,0.3112,0.20429,38.07,-388.273662,-388.26367,-388.262725,-388.308294,9
106769,CCC12CC1(C)OC2C,1.6777,86.14,-0.2223,0.0792,0.3015,0.203517,38.002,-388.271559,-388.261505,-388.260561,-388.306148,9
106770,CCC12CC1(O)CC2C,0.9938,86.11,-0.2376,0.0806,0.3182,0.20444,38.032,-388.270557,-388.260702,-388.259758,-388.304754,9
106771,CCC12CC1(O)CC2O,1.8589,79.02,-0.2447,0.0724,0.317,0.180645,36.912,-424.196966,-424.187237,-424.186293,-424.231484,9
106772,CCC12CC1(O)CN2C,0.6759,83.29,-0.1967,0.0769,0.2736,0.192675,37.171,-404.296872,-404.287167,-404.286223,-404.330902,9
106773,CCC12NC1(C)CC2O,2.1318,82.99,-0.2379,0.0714,0.3092,0.192687,37.39,-404.319431,-404.309477,-404.308533,-404.354111,9
106774,CCC12OC1(C)CC2C,1.7426,86.0,-0.2347,0.0863,0.3211,0.203597,38.015,-388.278136,-388.268142,-388.267198,-388.312501,9
106775,CCC12OC1(C)CC2O,1.6633,79.24,-0.2402,0.0702,0.3103,0.179737,36.964,-424.20289,-424.192972,-424.192028,-424.237494,9
106776,CN1CC2(O)CC12CO,2.6514,75.64,-0.2075,0.0499,0.2574,0.169148,35.877,-440.222822,-440.213358,-440.212414,-440.256506,9
106777,COC12CC1(C)CC2C,1.0282,86.94,-0.2129,0.083,0.2959,0.203726,37.754,-388.259536,-388.249469,-388.248525,-388.29441,9
106778,COC12CC1(C)CC2O,1.9931,79.49,-0.24,0.0818,0.3218,0.180216,36.576,-424.188117,-424.178213,-424.177269,-424.222815,9
106779,COC12CC1(C)OC2C,1.8071,79.6,-0.2256,0.0832,0.3087,0.179461,36.502,-424.184067,-424.174183,-424.173239,-424.218522,9
106780,COC12CC1(O)CC2C,1.6507,79.61,-0.216,0.0758,0.2919,0.180267,36.552,-424.182312,-424.17261,-424.171666,-424.216518,9
106781,COC12CC1(O)CC2O,2.6561,72.42,-0.2298,0.0717,0.3016,0.15605,35.743,-460.108146,-460.098206,-460.097262,-460.14317,9
106782,OCC12CC1(O)CC2O,2.7616,71.53,-0.2472,0.0578,0.305,0.15795,35.036,-460.117118,-460.107921,-460.106977,-460.151,9
106783,CC12CC1(CO)C=CC2,1.4679,84.03,-0.2223,0.0262,0.2485,0.182209,35.009,-387.087527,-387.078501,-387.077557,-387.120875,9
106784,CC12CC1(CO)N=CO2,2.1128,71.49,-0.2447,0.0102,0.2549,0.147433,32.028,-439.083241,-439.074776,-439.073831,-439.116343,9
106785,CC12CC=CC1(CO)N2,0.8717,79.67,-0.2218,0.0138,0.2356,0.17113,34.122,-403.130522,-403.121744,-403.1208,-403.163589,9
106786,CC12CC=CC1(CO)O2,2.1975,75.97,-0.245,0.0028,0.2478,0.158084,33.533,-423.019455,-423.010687,-423.009743,-423.052801,9
106787,CCC12CC1(C)CC=C2,0.2505,90.98,-0.2207,0.0253,0.246,0.205587,36.364,-351.167311,-351.158046,-351.157102,-351.20081,9
106788,CCC12CC1(C)OC=N2,1.5895,78.85,-0.2394,0.0197,0.2591,0.170437,33.671,-403.161753,-403.152921,-403.151977,-403.195036,9
106789,CCC12CC1(O)CC=C2,1.2488,83.8,-0.2241,0.0217,0.2458,0.181974,35.188,-387.091188,-387.082204,-387.08126,-387.124461,9
106790,CCC12NC1(C)CC=C2,1.3678,87.2,-0.2214,0.0118,0.2331,0.194305,35.558,-367.213868,-367.204735,-367.203791,-367.247346,9
106791,CCC12OC1(C)CC=C2,1.7012,83.41,-0.2387,0.0083,0.247,0.18115,35.112,-387.098012,-387.08888,-387.087936,-387.131562,9
106792,COC12CC1(C)CC=C2,0.928,84.09,-0.2248,0.0204,0.2452,0.181527,34.809,-387.081071,-387.072019,-387.071075,-387.1144,9
106793,COC12CC1(O)CC=C2,2.0254,76.58,-0.2306,0.0143,0.2449,0.157948,33.586,-423.003393,-422.994665,-422.993721,-423.036419,9
106794,OCC12CC1(O)CC=C2,2.3944,75.97,-0.2227,0.0156,0.2383,0.159348,33.174,-423.013651,-423.005366,-423.004422,-423.045973,9
106795,CC12CC1(CO)CCC2,1.3503,85.73,-0.2531,0.0762,0.3293,0.206384,36.407,-388.29723,-388.287902,-388.286958,-388.330824,9
106796,CC12CC1(CO)CCO2,0.9586,78.04,-0.2281,0.0752,0.3033,0.182415,34.894,-424.217521,-424.20848,-424.207536,-424.250908,9
106797,CC12CC1(CO)COC2,2.7673,78.72,-0.2469,0.0695,0.3164,0.182427,34.731,-424.216805,-424.207677,-424.206733,-424.250384,9
106798,CC12CC1(CO)OCC2,2.5317,78.05,-0.232,0.0803,0.3123,0.182565,34.77,-424.217691,-424.208666,-424.207722,-424.251144,9
106799,CC12CC1(CO)OCO2,0.9444,70.95,-0.2318,0.0826,0.3145,0.158121,33.459,-460.138549,-460.129664,-460.12872,-460.172032,9
106800,CC12CCCC1(CO)N2,2.8009,82.5,-0.2247,0.0673,0.292,0.194869,35.706,-404.342529,-404.3333,-404.332355,-404.376131,9
106801,CC12CCCC1(CO)O2,2.0741,77.89,-0.2545,0.0799,0.3345,0.182285,34.94,-424.233791,-424.224681,-424.223737,-424.267501,9
106802,CC12COCC1(CO)N2,4.2626,75.59,-0.233,0.0598,0.2928,0.170736,34.065,-440.257663,-440.248597,-440.247653,-440.291304,9
106803,CC12COCC1(CO)O2,2.5368,71.11,-0.2541,0.0715,0.3256,0.158163,33.302,-460.147522,-460.138572,-460.137627,-460.181265,9
106804,CCC12CC1(C)CCC2,0.1552,92.6,-0.2462,0.0836,0.3298,0.229857,37.689,-352.376934,-352.3674,-352.366456,-352.410647,9
106805,CCC12CC1(C)CCO2,1.2953,85.54,-0.221,0.0836,0.3046,0.205625,36.314,-388.296383,-388.287028,-388.286084,-388.330012,9
106806,CCC12CC1(C)COC2,1.662,85.53,-0.246,0.0813,0.3272,0.205899,36.035,-388.296822,-388.287485,-388.286541,-388.33048,9
106807,CCC12CC1(C)OCC2,1.31,85.29,-0.2207,0.083,0.3037,0.205625,36.306,-388.295806,-388.286461,-388.285516,-388.329429,9
106808,CCC12CC1(C)OCO2,1.095,78.26,-0.2226,0.0841,0.3067,0.181249,34.966,-424.217946,-424.208741,-424.207797,-424.25158,9
106809,CCC12CC1(O)CCC2,1.2005,85.29,-0.2477,0.0793,0.3271,0.206093,36.613,-388.301597,-388.292305,-388.291361,-388.335122,9
106810,CCC12CC1(O)CCO2,2.1315,78.36,-0.2228,0.0746,0.2974,0.18182,35.239,-424.219407,-424.210284,-424.20934,-424.252904,9
106811,CCC12CC1(O)COC2,1.485,78.27,-0.25,0.0697,0.3197,0.182173,34.939,-424.219432,-424.210348,-424.209404,-424.252922,9
106812,CCC12CCCC1(C)O2,1.6916,85.3,-0.2456,0.0855,0.331,0.205408,36.483,-388.312263,-388.302797,-388.301853,-388.346209,9
106813,CCC12COCC1(C)N2,3.0783,82.27,-0.2297,0.0692,0.2989,0.194263,35.37,-404.338727,-404.32944,-404.328496,-404.372469,9
106814,CCC12COCC1(C)O2,2.5038,78.42,-0.248,0.0792,0.3273,0.181265,34.855,-424.226746,-424.217423,-424.216479,-424.260785,9
106815,COC12CC1(C)CCC2,0.9596,85.8,-0.2414,0.0875,0.3289,0.205724,36.226,-388.292144,-388.282795,-388.28185,-388.325706,9
106816,COC12CC1(C)COC2,1.3287,78.76,-0.2482,0.0855,0.3337,0.18182,34.56,-424.209693,-424.200526,-424.199581,-424.243268,9
106817,COC12CC1(C)OCC2,1.9647,78.6,-0.2235,0.0874,0.3109,0.181427,34.877,-424.209367,-424.200177,-424.199233,-424.242917,9
106818,COC12CC1(O)CCC2,2.2579,78.2,-0.2322,0.0828,0.315,0.182115,35.01,-424.215425,-424.206383,-424.205439,-424.248735,9
106819,COC12CC1(O)COC2,2.5027,71.3,-0.2448,0.0679,0.3126,0.158174,33.353,-460.130786,-460.121941,-460.120997,-460.164082,9
106820,OCC12CC1(O)CCC2,0.8871,78.37,-0.249,0.075,0.324,0.182676,35.317,-424.221882,-424.212783,-424.211839,-424.25536,9
106821,OCC12CC1(O)CCO2,1.6286,70.4,-0.2226,0.0496,0.2722,0.159202,33.289,-460.139939,-460.131469,-460.130525,-460.172562,9
106822,OCC12CC1(O)COC2,2.1087,71.43,-0.2512,0.0663,0.3174,0.158738,33.629,-460.139416,-460.130534,-460.12959,-460.17287,9
106823,CCC12CC1(CC)CC2,0.3164,93.83,-0.2349,0.0859,0.3208,0.228298,38.604,-352.345946,-352.335748,-352.334804,-352.381129,9
106824,CCC12CC1(CC)OC2,1.7113,86.6,-0.2237,0.0772,0.3009,0.20423,37.125,-388.263685,-388.253706,-388.252762,-388.298854,9
106825,CCC12CC1(CC2)OC,0.7548,87.06,-0.2385,0.0903,0.3288,0.204335,37.047,-388.259729,-388.249764,-388.24882,-388.294755,9
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106827,CCC12CC1(CO)CO2,1.58,79.3,-0.2314,0.0691,0.3005,0.181056,35.707,-424.184531,-424.174874,-424.17393,-424.219353,9
106828,CCC12CC1(CO)OC2,1.2854,78.72,-0.2296,0.0619,0.2916,0.181096,35.702,-424.182431,-424.172799,-424.171854,-424.21727,9
106829,CCC12CC1(CO2)OC,1.8019,80.0,-0.2276,0.0756,0.3032,0.180236,35.591,-424.175196,-424.16545,-424.164506,-424.210152,9
106830,CCC12CCC1(CC)O2,1.6999,86.53,-0.2368,0.0841,0.3208,0.203933,37.39,-388.27652,-388.266457,-388.265512,-388.311791,9
106831,CCC12CCC1(CO)N2,1.0031,82.71,-0.215,0.0558,0.2708,0.193746,36.602,-404.308247,-404.298443,-404.297499,-404.342973,9
106832,CCC12CCC1(CO)O2,2.1616,79.05,-0.2491,0.0723,0.3214,0.180895,35.821,-424.19686,-424.187173,-424.186229,-424.231824,9
106833,COC12CC1(CC2)OC,1.7387,80.47,-0.2329,0.0977,0.3306,0.180284,35.497,-424.170544,-424.160814,-424.15987,-424.205416,9
106834,COC12CC1(CO)CC2,2.3194,79.37,-0.2449,0.0829,0.3278,0.181344,35.505,-424.182765,-424.173187,-424.172243,-424.217469,9
106835,COC12CC1(CO)OC2,2.5435,72.55,-0.2371,0.0577,0.2948,0.156993,34.156,-460.094799,-460.085325,-460.084381,-460.129776,9
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106837,OCC12CC1(CO)OC2,1.9174,71.49,-0.2364,0.0554,0.2918,0.157862,34.342,-460.103225,-460.093876,-460.092932,-460.137798,9
106838,OCC12CCC1(CO)N2,0.7472,75.63,-0.2373,0.0571,0.2943,0.170477,35.062,-440.227944,-440.218504,-440.21756,-440.26241,9
106839,OCC12CCC1(CO)O2,0.7532,71.71,-0.261,0.0625,0.3235,0.157749,34.314,-460.116745,-460.107393,-460.106449,-460.151521,9
106840,CCC12CC1(CC2)C#C,0.9259,91.33,-0.225,0.04,0.265,0.181175,36.059,-349.906963,-349.897566,-349.896622,-349.941045,9
106841,CCC12CC1(CC2)C#N,4.4267,85.27,-0.2607,0.0196,0.2803,0.171218,33.759,-366.015081,-366.006105,-366.00516,-366.048909,9
106842,CCC12CC1(CN2)C#N,4.4564,81.99,-0.2448,0.0158,0.2606,0.159822,33.036,-382.052463,-382.043625,-382.042681,-382.08625,9
106843,CCC12CC1(CO2)C#C,0.9057,84.15,-0.2282,0.032,0.2602,0.157052,34.56,-385.823801,-385.814647,-385.813703,-385.857748,9
106844,CCC12CC1(CO2)C#N,3.1242,78.41,-0.2573,0.0099,0.2672,0.146999,32.298,-401.930427,-401.921678,-401.920734,-401.964167,9
106845,CCC12CC1(NC2)C#N,4.1349,81.92,-0.2317,0.0056,0.2373,0.159682,33.136,-382.044502,-382.03562,-382.034675,-382.07834,9
106846,CCC12CC1(OC2)C#C,2.2252,84.06,-0.2255,0.016,0.2416,0.15697,34.469,-385.818264,-385.809129,-385.808185,-385.852232,9
106847,CCC12CC1(OC2)C#N,4.9233,78.09,-0.2547,-0.0065,0.2482,0.146771,32.33,-401.922866,-401.914105,-401.913161,-401.956655,9
106848,CCC12CCC1(N2)C#C,1.7252,87.58,-0.237,0.0332,0.2702,0.169698,35.173,-365.949101,-365.939855,-365.938911,-365.983204,9
106849,CCC12CCC1(N2)C#N,5.0073,81.66,-0.2718,0.0119,0.2838,0.159535,33.027,-382.055709,-382.04684,-382.045896,-382.08957,9
106850,CCC12CCC1(O2)C#C,1.8492,84.0,-0.2374,0.0219,0.2592,0.15677,34.657,-385.831133,-385.821955,-385.821011,-385.865091,9
106851,CCC12CCC1(O2)C#N,4.3577,78.19,-0.2695,-0.0003,0.2692,0.146448,32.581,-401.935612,-401.926768,-401.925823,-401.969512,9
106852,CNC12CC1(NC2)C#N,4.8159,79.42,-0.2269,0.0072,0.2341,0.148311,32.61,-398.081663,-398.072865,-398.071921,-398.11536,9
106853,CNC12CC1(OC2)C#N,5.4755,75.53,-0.2366,-0.0052,0.2314,0.135391,31.814,-417.959621,-417.950949,-417.950005,-417.99323,9
106854,COC12CC1(CC2)C#C,1.7296,84.77,-0.2288,0.041,0.2698,0.157062,34.526,-385.818546,-385.809361,-385.808417,-385.852529,9
106855,COC12CC1(CC2)C#N,3.9149,78.73,-0.2385,0.0201,0.2586,0.147326,32.173,-401.926433,-401.917788,-401.916844,-401.959869,9
106856,COC12CC1(NC2)C#C,1.4949,81.22,-0.2004,0.0272,0.2276,0.145866,33.796,-401.848856,-401.839879,-401.838935,-401.882648,9
106857,COC12CC1(NC2)C#N,3.6598,75.46,-0.2237,0.0056,0.2293,0.135809,31.529,-417.9549,-417.946341,-417.945397,-417.988462,9
106858,COC12CC1(OC2)C#C,2.5541,77.73,-0.2277,0.015,0.2427,0.132808,32.987,-421.728253,-421.719317,-421.718373,-421.762091,9
106859,COC12CC1(OC2)C#N,4.6597,71.6,-0.2417,-0.0072,0.2345,0.122834,30.764,-437.83185,-437.8234,-437.822455,-437.865367,9
106860,OCC12CC1(CC2)C#C,1.1429,83.84,-0.2321,0.0332,0.2653,0.157976,34.641,-385.827211,-385.818112,-385.817168,-385.861073,9
106861,OCC12CC1(CC2)C#N,3.8267,77.96,-0.2651,0.0131,0.2782,0.147938,32.386,-401.934488,-401.925787,-401.924843,-401.968146,9
106862,OCC12CC1(CN2)C#N,5.7295,74.34,-0.2489,0.0174,0.2663,0.136417,31.719,-417.970126,-417.96157,-417.960625,-418.003671,9
106863,OCC12CC1(CO2)C#C,1.3533,76.61,-0.237,0.0236,0.2606,0.133801,33.096,-421.742833,-421.733955,-421.733011,-421.77683,9
106864,OCC12CC1(CO2)C#N,4.2224,70.62,-0.2613,0.0104,0.2717,0.123553,30.985,-437.847175,-437.838691,-437.837747,-437.880846,9
106865,OCC12CC1(NC2)C#N,3.0407,74.66,-0.2374,-0.0008,0.2365,0.13638,31.76,-417.963938,-417.955336,-417.954392,-417.997594,9
106866,OCC12CC1(OC2)C#C,1.6727,76.66,-0.2329,0.0097,0.2426,0.133738,33.051,-421.738239,-421.729401,-421.728457,-421.772,9
106867,OCC12CC1(OC2)C#N,4.0593,70.87,-0.2611,-0.0127,0.2483,0.123471,30.953,-437.84194,-437.833461,-437.832517,-437.875534,9
106868,OCC12CCC1(N2)C#C,1.8022,79.92,-0.243,0.0251,0.2682,0.146721,33.578,-401.869782,-401.860917,-401.859973,-401.903577,9
106869,OCC12CCC1(N2)C#N,4.1399,74.19,-0.271,0.0042,0.2752,0.136481,31.483,-417.975455,-417.966939,-417.965995,-418.009093,9
106870,OCC12CCC1(O2)C#C,1.6931,76.48,-0.2473,0.0139,0.2612,0.133632,33.124,-421.750838,-421.742006,-421.741062,-421.784581,9
106871,OCC12CCC1(O2)C#N,3.1567,70.84,-0.28,-0.0081,0.2719,0.123285,31.084,-437.854333,-437.845833,-437.844889,-437.887941,9
106872,CCC12CC1(CC2)C=O,2.8618,85.21,-0.2399,-0.0223,0.2176,0.181527,34.64,-387.087955,-387.07868,-387.077736,-387.122127,9
106873,CCC12CC1(CO2)C=O,1.5451,78.4,-0.244,-0.0292,0.2148,0.157244,33.214,-423.004513,-422.995432,-422.994488,-423.038764,9
106874,CCC12CC1(OC2)C=O,2.7934,77.81,-0.2436,-0.0344,0.2092,0.157249,33.189,-423.000242,-422.991191,-422.990247,-423.034381,9
106875,CCC12CCC1(N2)C=O,3.3022,81.74,-0.2446,-0.0266,0.2179,0.170052,33.892,-403.130842,-403.121695,-403.120751,-403.165021,9
106876,CCC12CCC1(O2)C=O,3.0317,78.39,-0.2551,-0.0376,0.2175,0.156943,33.451,-423.010999,-423.001869,-423.000925,-423.045198,9
106877,COC12CC1(CC2)C=O,2.4438,79.49,-0.2231,-0.0219,0.2012,0.157791,33.089,-423.001117,-422.992234,-422.99129,-423.034602,9
106878,COC12CC1(NC2)C=O,2.0654,75.97,-0.2097,-0.0289,0.1809,0.146132,32.523,-439.031027,-439.022187,-439.021243,-439.064615,9
106879,COC12CC1(OC2)C=O,2.5449,71.79,-0.2291,-0.0346,0.1945,0.133453,31.629,-458.910983,-458.902319,-458.901375,-458.944459,9
106880,OCC12CC1(CC2)C=O,2.5931,77.75,-0.2484,-0.03,0.2184,0.158304,33.278,-423.007775,-422.998778,-422.997834,-423.041717,9
106881,OCC12CC1(CO2)C=O,2.7807,70.94,-0.2525,-0.0364,0.2161,0.133974,31.781,-458.922721,-458.913918,-458.912973,-458.956967,9
106882,OCC12CC1(OC2)C=O,1.7892,70.45,-0.249,-0.042,0.207,0.134005,31.819,-458.919845,-458.911083,-458.910138,-458.953714,9
106883,OCC12CCC1(N2)C=O,2.3888,74.31,-0.2521,-0.0338,0.2183,0.14692,32.388,-439.050968,-439.042143,-439.041199,-439.085014,9
106884,OCC12CCC1(O2)C=O,1.4623,71.02,-0.2627,-0.0448,0.2179,0.13372,31.975,-458.93015,-458.921342,-458.920398,-458.964162,9
106885,CC1C(=O)C2CC12CO,3.0209,76.31,-0.2386,-0.0126,0.226,0.157964,33.95,-423.01585,-423.006706,-423.005761,-423.049841,9
106886,CC1C(=O)C2NC12CO,3.1762,72.87,-0.2382,-0.0213,0.2168,0.146277,33.263,-439.050277,-439.041249,-439.040305,-439.084179,9
106887,CC1C(=O)C2OC12CO,2.1184,68.92,-0.244,-0.0316,0.2123,0.133633,32.466,-458.933666,-458.924745,-458.923801,-458.967592,9
106888,CC1C(=O)N2CC12CO,3.0289,71.97,-0.2501,-0.0158,0.2343,0.146754,32.703,-439.065987,-439.057199,-439.056254,-439.099469,9
106889,CCC12CC1C(=O)C2C,3.4531,83.53,-0.2329,-0.006,0.2269,0.181222,35.35,-387.095178,-387.085749,-387.084805,-387.12939,9
106890,CCC12CC1C(=O)C2O,2.4137,76.74,-0.2301,-0.015,0.2151,0.157653,34.108,-423.018692,-423.009461,-423.008517,-423.052823,9
106891,CCC12CC1C(=O)N2C,3.9189,80.21,-0.2318,0.0163,0.248,0.169895,34.384,-403.151022,-403.141657,-403.140712,-403.185231,9
106892,CCC12CN1C(=N)C2O,4.6039,77.69,-0.2444,0.0011,0.2455,0.158295,34.048,-419.164223,-419.155036,-419.154092,-419.198336,9
106893,CCC12CN1C(=O)C2C,4.109,78.89,-0.2408,-0.0073,0.2335,0.1697,34.457,-403.14314,-403.133847,-403.132903,-403.17732,9
106894,CCC12CN1C(=O)C2O,3.076,72.37,-0.2388,-0.0175,0.2213,0.145961,33.299,-439.064871,-439.055717,-439.054773,-439.099029,9
106895,CCC12NC1C(=O)C2C,4.0149,80.0,-0.2304,-0.0146,0.2158,0.1695,34.707,-403.130521,-403.121171,-403.120227,-403.164714,9
106896,CCC12NC1C(=O)C2O,4.5899,72.72,-0.2275,-0.0266,0.2009,0.146445,33.049,-439.054361,-439.045449,-439.044505,-439.088204,9
106897,CCC12OC1C(=O)C2C,3.2625,76.08,-0.2376,-0.0257,0.2119,0.156791,33.967,-423.013631,-423.004374,-423.00343,-423.047829,9
106898,CCC12OC1C(=O)C2O,3.4038,68.99,-0.2344,-0.0384,0.1961,0.13355,32.438,-458.935619,-458.926727,-458.925782,-458.969571,9
106899,CN1C(=O)C2CC12CO,4.1262,73.0,-0.2358,0.0115,0.2473,0.146573,33.058,-439.069891,-439.060778,-439.059834,-439.103936,9
106900,COC12CC1C(=O)C2C,3.6344,76.57,-0.2367,-0.011,0.2256,0.156997,33.901,-423.006147,-422.996889,-422.995945,-423.040316,9
106901,COC12CC1C(=O)C2O,2.3885,69.77,-0.2352,-0.0202,0.215,0.133434,32.661,-458.929509,-458.920456,-458.919511,-458.963578,9
106902,OCC12CC1C(=O)C2O,1.9016,69.5,-0.2351,-0.0217,0.2133,0.134269,32.782,-458.93818,-458.929175,-458.928231,-458.972265,9
106903,OCC12CN1C(=N)C2O,3.5193,70.43,-0.2508,-0.0029,0.2479,0.13516,32.551,-455.084337,-455.075504,-455.07456,-455.118124,9
106904,OCC12CN1C(=O)C2O,2.3282,65.27,-0.2441,-0.0236,0.2205,0.122596,31.945,-474.983041,-474.974146,-474.973202,-475.017118,9
106905,OCC12NC1C(=O)C2O,4.1525,65.71,-0.235,-0.0338,0.2012,0.122919,31.781,-474.972126,-474.963419,-474.962475,-475.00596,9
106906,OCC12OC1C(=O)C2O,1.618,62.17,-0.2445,-0.0422,0.2023,0.109467,31.481,-494.850338,-494.841388,-494.840444,-494.884696,9
106907,CCC12CC1C(=O)C=C2,3.8474,81.99,-0.2354,-0.0492,0.1862,0.159563,32.007,-385.916911,-385.908587,-385.907643,-385.949886,9
106908,CCC12CN1C(=O)C=C2,4.4458,77.93,-0.2502,-0.0527,0.1975,0.147912,30.962,-401.965819,-401.957701,-401.956757,-401.998622,9
106909,CCC12NC1C(=O)C=C2,4.2484,78.18,-0.2317,-0.0564,0.1754,0.147875,31.358,-401.951415,-401.943166,-401.942221,-401.984382,9
106910,CCC12OC1C(=O)C=C2,3.7504,74.16,-0.2424,-0.0704,0.1719,0.135114,30.707,-421.832577,-421.824408,-421.823464,-421.865503,9
106911,COC12CC1C(=O)C=C2,4.1101,75.06,-0.2402,-0.0558,0.1844,0.135402,30.514,-421.826488,-421.818423,-421.817479,-421.859148,9
106912,OCC12CC1C(=O)C=C2,3.9845,75.02,-0.2374,-0.0491,0.1883,0.136219,30.628,-421.837483,-421.829421,-421.828477,-421.870213,9
106913,OCC12CN1C(=O)C=C2,3.4705,70.61,-0.2565,-0.0578,0.1987,0.124834,29.39,-437.88735,-437.879599,-437.878654,-437.919902,9
106914,OCC12NC1C(=O)C=C2,4.7974,71.36,-0.2343,-0.0566,0.1777,0.124439,29.989,-437.870997,-437.863006,-437.862062,-437.903735,9
106915,OCC12OC1C(=O)C=C2,2.2231,67.03,-0.249,-0.075,0.1739,0.112007,29.132,-457.753802,-457.746007,-457.745063,-457.786424,9
106916,CCC12CC1C(=N)OC2,3.4887,81.0,-0.2499,0.0284,0.2783,0.172042,32.628,-403.166407,-403.15788,-403.156935,-403.199633,9
106917,CCC12CC1C(=O)CC2,3.3827,82.96,-0.2318,-0.0061,0.2257,0.183019,33.734,-387.124566,-387.115842,-387.114898,-387.157955,9
106918,CCC12CC1C(=O)CO2,2.5371,76.31,-0.2353,-0.0196,0.2157,0.158356,32.496,-423.0402,-423.031588,-423.030644,-423.073638,9
106919,CCC12CC1C(=O)NC2,4.0469,79.27,-0.2346,0.032,0.2666,0.1723,32.995,-403.191906,-403.183274,-403.18233,-403.225201,9
106920,CCC12CC1C(=O)OC2,4.8184,75.38,-0.2589,0.0124,0.2713,0.159951,31.633,-423.068349,-423.059986,-423.059041,-423.101475,9
106921,CCC12CCC(=O)C1N2,3.1114,79.71,-0.2398,-0.0206,0.2191,0.171629,32.912,-403.166482,-403.157841,-403.156897,-403.199941,9
106922,CCC12CCC(=O)C1O2,3.2963,75.63,-0.2384,-0.0267,0.2117,0.15868,32.332,-423.048465,-423.039883,-423.038938,-423.081946,9
106923,CCC12CN1C(=N)OC2,4.2732,77.15,-0.2538,0.0305,0.2843,0.160066,31.753,-419.20583,-419.197413,-419.196469,-419.239094,9
106924,CCC12CN1C(=O)CC2,4.183,78.93,-0.2469,-0.0056,0.2413,0.171127,32.889,-403.169415,-403.160729,-403.159785,-403.20306,9
106925,CCC12CN1C(=O)NC2,4.8307,75.36,-0.2522,0.0361,0.2882,0.160485,32.126,-419.234428,-419.225904,-419.22496,-419.267775,9
106926,CCC12CN1C(=O)OC2,5.1305,71.42,-0.2716,0.0155,0.2871,0.14816,30.668,-439.109785,-439.10158,-439.100636,-439.142876,9
106927,CCC12CNC(=O)C1N2,4.0224,75.72,-0.2423,0.0153,0.2575,0.160924,32.183,-419.233389,-419.22486,-419.223915,-419.266727,9
106928,CCC12CNC(=O)C1O2,4.3952,72.05,-0.24,0.0104,0.2505,0.147905,31.652,-439.113613,-439.105139,-439.104195,-439.146916,9
106929,CCC12COC(=N)C1N2,3.1714,77.65,-0.2563,0.0125,0.2688,0.160766,31.736,-419.208435,-419.200057,-419.199113,-419.241606,9
106930,CCC12COC(=N)C1O2,3.7069,73.92,-0.2615,0.0059,0.2674,0.147715,31.195,-439.088664,-439.080323,-439.079379,-439.121877,9
106931,CCC12COC(=O)C1N2,4.0712,72.03,-0.2659,-0.0051,0.2608,0.148594,30.78,-439.108896,-439.100664,-439.09972,-439.141995,9
106932,CCC12COC(=O)C1O2,4.8512,68.26,-0.261,-0.0118,0.2492,0.135531,30.253,-458.987991,-458.979798,-458.978854,-459.021125,9
106933,COC12CC1C(=N)OC2,3.8036,74.27,-0.254,0.0242,0.2782,0.147801,31.201,-439.076918,-439.068578,-439.067633,-439.11004,9
106934,COC12CC1C(=O)CC2,3.8967,76.2,-0.2356,-0.0103,0.2253,0.158802,32.286,-423.036948,-423.028412,-423.027468,-423.070225,9
106935,COC12CC1C(=O)NC2,4.4607,72.58,-0.2384,0.0274,0.2659,0.148076,31.552,-439.103193,-439.094752,-439.093808,-439.136382,9
106936,COC12CC1C(=O)OC2,4.9865,68.71,-0.2625,0.0076,0.2701,0.135701,30.21,-458.978652,-458.970473,-458.969529,-459.011673,9
106937,OCC12CC1C(=N)OC2,3.669,74.04,-0.2516,0.0256,0.2772,0.148641,31.284,-439.086507,-439.078211,-439.077267,-439.119596,9
106938,OCC12CC1C(=O)CC2,3.3164,75.93,-0.2341,-0.0084,0.2257,0.15949,32.466,-423.044679,-423.036136,-423.035192,-423.07802,9
106939,OCC12CC1C(=O)CN2,1.9129,72.4,-0.2392,-0.0197,0.2195,0.148344,31.639,-439.08242,-439.074058,-439.073113,-439.115767,9
106940,OCC12CC1C(=O)CO2,0.8736,68.92,-0.2448,-0.027,0.2178,0.135254,30.939,-458.960574,-458.952312,-458.951368,-458.993789,9
106941,OCC12CC1C(=O)NC2,4.075,72.44,-0.2364,0.0301,0.2665,0.1489,31.659,-439.112277,-439.103868,-439.102924,-439.145455,9
106942,OCC12CC1C(=O)OC2,5.1068,68.52,-0.2616,0.0102,0.2718,0.136531,30.292,-458.988309,-458.980174,-458.97923,-459.021301,9
106943,OCC12CCC(=O)C1N2,1.8039,72.21,-0.2462,-0.0268,0.2194,0.148585,31.334,-439.088135,-439.07985,-439.078906,-439.121401,9
106944,OCC12CCC(=O)C1O2,1.7245,68.3,-0.2451,-0.0325,0.2126,0.135479,30.831,-458.969218,-458.960969,-458.960025,-459.002473,9
106945,OCC12CN1C(=N)OC2,3.5294,69.85,-0.2589,0.0255,0.2843,0.136865,30.33,-455.125574,-455.117462,-455.116517,-455.1586,9
106946,OCC12CN1C(=O)CC2,3.4465,71.63,-0.2525,-0.0111,0.2414,0.147775,31.542,-439.089501,-439.081053,-439.080109,-439.123105,9
106947,OCC12CN1C(=O)NC2,3.8736,68.18,-0.2573,0.0301,0.2873,0.137564,30.422,-455.158101,-455.150039,-455.149095,-455.190962,9
106948,OCC12CN1C(=O)OC2,4.3057,64.29,-0.2783,0.01,0.2883,0.12521,29.01,-475.03261,-475.024838,-475.023894,-475.065259,9
106949,OCC12CNC(=O)C1N2,2.5765,68.37,-0.2483,0.0096,0.2578,0.137889,30.596,-455.155303,-455.147129,-455.146185,-455.188443,9
106950,OCC12CNC(=O)C1O2,2.8115,64.85,-0.2465,0.0047,0.2512,0.124775,30.112,-475.034458,-475.026338,-475.025393,-475.067523,9
106951,OCC12COC(=N)C1N2,1.6186,70.17,-0.2618,0.0066,0.2684,0.137695,30.173,-455.129952,-455.121917,-455.120973,-455.162946,9
106952,OCC12COC(=N)C1O2,2.1275,66.58,-0.2674,0.0001,0.2676,0.124566,29.665,-475.009112,-475.00112,-475.000176,-475.042089,9
106953,OCC12COC(=O)C1N2,2.8096,64.7,-0.2723,-0.0109,0.2614,0.125496,29.236,-475.030037,-475.022141,-475.021197,-475.062968,9
106954,OCC12COC(=O)C1O2,3.5913,61.09,-0.2682,-0.0175,0.2508,0.112363,28.734,-494.908108,-494.900262,-494.899318,-494.941001,9
106955,CC1(C)CC2(CO)CC12,1.4679,86.45,-0.2489,0.0727,0.3215,0.204221,38.019,-388.265398,-388.255546,-388.254602,-388.299621,9
106956,CC1(C)CC2(CO)CN12,1.6476,82.3,-0.2327,0.0664,0.2991,0.19269,37.203,-404.308378,-404.298704,-404.29776,-404.342486,9
106957,CC1(C)CC2(CO)NC12,2.877,83.31,-0.2239,0.0641,0.288,0.192689,37.316,-404.305664,-404.295926,-404.294982,-404.339805,9
106958,CC1(C)CC2(CO)OC12,1.8582,78.63,-0.2546,0.072,0.3266,0.180319,36.427,-424.194238,-424.184683,-424.183739,-424.228346,9
106959,CC1(C)OC2(CO)CC12,1.1237,78.62,-0.2314,0.0699,0.3014,0.17993,36.809,-424.191268,-424.181622,-424.180678,-424.225401,9
106960,CC1(O)CC2(CO)CC12,2.2549,78.96,-0.2434,0.069,0.3124,0.180545,36.954,-424.193266,-424.183643,-424.182699,-424.227374,9
106961,CC1(O)CC2(CO)NC12,0.9933,75.44,-0.2226,0.0555,0.2781,0.169101,36.335,-440.234604,-440.224978,-440.224034,-440.268783,9
106962,CC1(O)CC2(CO)OC12,1.6532,71.59,-0.2588,0.0677,0.3265,0.156451,35.416,-460.120247,-460.110885,-460.109941,-460.154199,9
106963,CCC12CC(C)(C)C1O2,1.7326,85.98,-0.2425,0.0864,0.3288,0.20341,37.971,-388.273798,-388.263894,-388.26295,-388.308126,9
106964,CCC12CC(C)(O)C1N2,2.6559,82.43,-0.2413,0.0692,0.3106,0.192818,37.267,-404.320321,-404.310627,-404.309683,-404.354484,9
106965,CCC12CC(C)(O)C1O2,3.0256,78.93,-0.242,0.0718,0.3139,0.17954,36.913,-424.197713,-424.187993,-424.187049,-424.231948,9
106966,CCC12CC1C(C)(C)C2,0.2575,93.29,-0.2413,0.0859,0.3272,0.227593,39.356,-352.346028,-352.335954,-352.33501,-352.380374,9
106967,CCC12CC1C(C)(C)O2,1.4048,86.18,-0.226,0.0852,0.3112,0.203303,38.139,-388.272616,-388.262708,-388.261764,-388.306857,9
106968,CCC12CC1C(C)(O)C2,1.4251,86.19,-0.2434,0.0758,0.3191,0.204114,38.125,-388.275232,-388.265446,-388.264502,-388.309332,9
106969,COC12CC1C(C)(C)C2,0.8748,86.5,-0.239,0.0895,0.3285,0.203576,37.845,-388.259129,-388.249287,-388.248342,-388.293281,9
106970,COC12CC1C(C)(O)C2,1.4902,79.4,-0.2388,0.0744,0.3132,0.180044,36.628,-424.187923,-424.178355,-424.177411,-424.221884,9
106971,CC1=CCC2(CO)CC12,1.7043,84.51,-0.221,0.0262,0.2472,0.182694,34.637,-387.093549,-387.084584,-387.08364,-387.126969,9
106972,CC1=CCC2(CO)NC12,1.5523,81.08,-0.2275,0.0197,0.2472,0.171089,33.92,-403.132942,-403.124072,-403.123128,-403.166317,9
106973,CC1=CCC2(CO)OC12,1.9314,76.92,-0.2365,0.0073,0.2438,0.158399,33.174,-423.019053,-423.010258,-423.009314,-423.052631,9
106974,CCC12CC1C(C)=CC2,0.2257,91.83,-0.2152,0.0317,0.2469,0.205803,36.105,-351.171495,-351.162209,-351.161265,-351.205179,9
106975,CCC12CC=C(C)C1N2,1.4775,87.99,-0.2187,0.0174,0.2361,0.194581,35.259,-367.215403,-367.206245,-367.2053,-367.249053,9
106976,CCC12CC=C(C)C1O2,1.6826,84.27,-0.2313,0.0132,0.2445,0.181522,34.729,-387.097602,-387.088472,-387.087528,-387.131298,9
106977,CCC12CN=C(N)C1O2,1.9039,76.87,-0.2286,0.0178,0.2464,0.159905,33.138,-419.211282,-419.202651,-419.201707,-419.244449,9
106978,COC12CC1C(C)=CC2,0.9222,85.06,-0.22,0.0275,0.2475,0.181666,34.644,-387.084478,-387.07542,-387.074476,-387.117914,9
106979,NC1=NCC2(CO)OC12,2.8773,69.6,-0.2331,0.0118,0.2449,0.136719,31.631,-455.131917,-455.123611,-455.122667,-455.164923,9
106980,CC1C2CC2(CO)C1=O,3.1995,76.35,-0.2417,-0.0155,0.2263,0.158313,33.634,-423.017573,-423.008532,-423.007588,-423.051427,9
106981,CC1C2NC2(CO)C1=O,3.6298,72.85,-0.2332,-0.0175,0.2157,0.146523,33.18,-439.051743,-439.042695,-439.041751,-439.08562,9
106982,CC1C2OC2(CO)C1=O,1.9605,68.9,-0.2435,-0.0337,0.2097,0.133642,32.421,-458.933884,-458.924918,-458.923973,-458.967911,9
106983,CC1N2CC2(CO)C1=O,3.2348,72.74,-0.2432,-0.0246,0.2186,0.146299,32.965,-439.054198,-439.045203,-439.044259,-439.088152,9
106984,CCC12CC1C(C)C2=O,2.9341,83.66,-0.2315,-0.0066,0.225,0.181289,35.336,-387.096018,-387.086506,-387.085562,-387.130422,9
106985,CCC12CC1C(O)C2=O,1.9747,76.39,-0.2279,-0.0152,0.2127,0.157757,34.069,-423.018878,-423.009607,-423.008663,-423.053151,9
106986,CCC12CC1N(C)C2=O,3.3602,80.69,-0.2303,0.0162,0.2465,0.170035,34.305,-403.150254,-403.140837,-403.139892,-403.184642,9
106987,CCC12CN1C(C)C2=O,1.8356,80.27,-0.2362,-0.0195,0.2167,0.169503,34.534,-403.134332,-403.124946,-403.124001,-403.168636,9
106988,CCC12NC1C(C)C2=O,3.472,80.13,-0.2293,-0.0135,0.2158,0.169581,34.688,-403.131661,-403.122247,-403.121303,-403.165989,9
106989,CCC12NC1C(O)C2=O,4.357,72.46,-0.2263,-0.0253,0.201,0.146514,33.023,-439.05472,-439.045776,-439.044832,-439.088682,9
106990,CCC12OC1C(C)C2=O,2.6083,76.29,-0.236,-0.0243,0.2117,0.15684,33.955,-423.015273,-423.005944,-423.005,-423.049625,9
106991,CCC12OC1C(O)C2=O,2.4201,69.06,-0.2369,-0.0343,0.2026,0.132907,32.856,-458.932576,-458.923316,-458.922372,-458.967097,9
106992,CN1C2CC2(CO)C1=O,3.2155,73.35,-0.2359,0.0097,0.2456,0.146718,32.903,-439.070825,-439.061676,-439.060732,-439.105144,9
106993,COC12CC1C(C)C2=O,2.5999,76.86,-0.227,-0.0128,0.2142,0.157185,33.853,-423.005588,-422.99632,-422.995375,-423.03972,9
106994,COC12CC1C(O)C2=O,1.4704,69.68,-0.2254,-0.0209,0.2045,0.13363,32.583,-458.92813,-458.919102,-458.918158,-458.962158,9
106995,COC12CC1N(C)C2=O,3.0544,73.83,-0.2293,0.009,0.2383,0.145971,32.806,-439.058708,-439.049544,-439.0486,-439.09282,9
106996,OCC12CC1C(O)C2=O,2.3714,69.21,-0.2373,-0.0259,0.2114,0.134774,32.376,-458.939039,-458.930169,-458.929225,-458.97304,9
106997,OCC12NC1C(O)C2=O,4.665,65.63,-0.2271,-0.0255,0.2016,0.123226,31.626,-474.975299,-474.966613,-474.965669,-475.008928,9
106998,OCC12OC1C(O)C2=O,1.9295,61.52,-0.2402,-0.0459,0.1943,0.110376,30.886,-494.854373,-494.845809,-494.844865,-494.888163,9
106999,CC1C(C)C2(CO)CN12,2.6774,81.55,-0.234,0.0769,0.3109,0.193886,36.289,-404.307732,-404.298247,-404.297302,-404.341535,9
107000,CC1C(O)C2(CO)CN12,1.9801,75.06,-0.2335,0.0585,0.292,0.169595,35.671,-440.230681,-440.221038,-440.220094,-440.265169,9
107001,CC1C(O)C2CC12CO,1.8035,77.96,-0.2516,0.0609,0.3125,0.18153,36.382,-424.192567,-424.182899,-424.181955,-424.226862,9
107002,CC1C(O)C2NC12CO,2.2095,74.59,-0.242,0.0563,0.2982,0.170486,35.102,-440.235608,-440.226312,-440.225368,-440.269568,9
107003,CC1C(O)C2OC12CO,1.2559,70.71,-0.2525,0.0614,0.3139,0.157595,34.468,-460.1202,-460.110923,-460.109978,-460.154382,9
107004,CC1C2CC2(CO)C1C,1.307,85.87,-0.2426,0.0738,0.3164,0.20481,37.742,-388.264138,-388.254207,-388.253263,-388.298484,9
107005,CC1C2CC2(CO)C1O,0.8433,79.11,-0.2426,0.0733,0.3159,0.181193,36.537,-424.192006,-424.182241,-424.181296,-424.226356,9
107006,CC1C2NC2(CO)C1C,2.2145,81.99,-0.2221,0.0598,0.2818,0.193842,36.681,-404.306987,-404.297371,-404.296427,-404.340947,9
107007,CC1C2NC2(CO)C1O,2.8062,74.75,-0.2351,0.054,0.2891,0.170778,34.942,-440.237025,-440.227805,-440.226861,-440.270788,9
107008,CC1C2OC2(CO)C1C,1.4949,78.57,-0.246,0.0628,0.3088,0.180266,36.413,-424.190593,-424.180727,-424.179783,-424.225206,9
107009,CC1C2OC2(CO)C1O,1.7878,71.42,-0.2462,0.0566,0.3028,0.157281,34.709,-460.118292,-460.108848,-460.107904,-460.152594,9
107010,CCC12CC1C(C)C2C,0.3143,92.61,-0.2406,0.0793,0.3199,0.228132,39.074,-352.343094,-352.332912,-352.331968,-352.377696,9
107011,CCC12CC1C(C)C2O,1.3179,85.94,-0.2421,0.0709,0.313,0.204518,37.847,-388.271219,-388.261182,-388.260238,-388.30589,9
107012,CCC12CC1C(O)C2C,1.4177,85.56,-0.2421,0.0701,0.3122,0.204654,37.77,-388.270445,-388.260493,-388.259548,-388.304957,9
107013,CCC12CC1C(O)C2O,2.1675,78.02,-0.2508,0.0668,0.3176,0.181627,35.992,-424.20074,-424.191251,-424.190307,-424.234928,9
107014,CCC12CN1C(C)C2O,1.8474,82.25,-0.2254,0.0625,0.2879,0.192817,37.065,-404.31105,-404.301124,-404.30018,-404.345696,9
107015,CCC12NC1C(C)C2O,2.5986,82.03,-0.2311,0.0694,0.3005,0.193806,36.483,-404.316054,-404.306439,-404.305495,-404.350287,9
107016,CCC12NC1C(O)C2C,2.8377,81.64,-0.2317,0.0674,0.2991,0.19375,36.503,-404.315101,-404.305513,-404.304569,-404.349306,9
107017,CCC12NC1C(O)C2O,3.622,74.42,-0.2324,0.0594,0.2918,0.170403,35.101,-440.241881,-440.232526,-440.231582,-440.276266,9
107018,CCC12OC1C(C)C2C,1.7141,85.36,-0.2424,0.0796,0.322,0.203921,37.591,-388.271753,-388.261778,-388.260834,-388.30633,9
107019,CCC12OC1C(C)C2O,1.8387,78.23,-0.2446,0.0743,0.3189,0.180881,35.91,-424.200585,-424.191007,-424.190062,-424.234865,9
107020,CCC12OC1C(O)C2C,2.1479,77.84,-0.2457,0.0744,0.32,0.180852,35.91,-424.199478,-424.189928,-424.188984,-424.233787,9
107021,CCC12OC1C(O)C2O,2.2049,70.74,-0.2484,0.0668,0.3153,0.157802,34.004,-460.125567,-460.11654,-460.115596,-460.159334,9
107022,COC12CC1C(C)C2C,0.8744,85.63,-0.2392,0.0793,0.3185,0.203992,37.613,-388.256499,-388.246514,-388.24557,-388.290963,9
107023,COC12CC1C(C)C2O,1.1643,78.95,-0.2387,0.0686,0.3073,0.180456,36.365,-424.184232,-424.174432,-424.173487,-424.218658,9
107024,COC12CC1C(O)C2C,1.5389,78.6,-0.2376,0.0667,0.3043,0.180597,36.257,-424.183306,-424.173598,-424.172654,-424.217602,9
107025,COC12CC1C(O)C2O,0.8678,71.44,-0.2334,0.0575,0.2909,0.157569,34.543,-460.112512,-460.103218,-460.102274,-460.146584,9
107026,COC12CC1N(C)C2C,1.7561,82.71,-0.1986,0.0772,0.2759,0.1921,36.795,-404.287389,-404.27756,-404.276616,-404.321648,9
107027,OCC12CC1C(O)C2O,0.5127,71.1,-0.2516,0.0552,0.3068,0.158431,34.613,-460.120693,-460.111468,-460.110524,-460.154778,9
107028,OCC12NC1C(O)C2O,3.2077,67.36,-0.2501,0.0584,0.3085,0.147197,33.303,-476.161438,-476.152553,-476.151609,-476.195217,9
107029,OCC12OC1C(O)C2O,2.5809,63.65,-0.2565,0.057,0.3135,0.134397,32.638,-496.043976,-496.035187,-496.034242,-496.077806,9
107030,CC1C=CC2(CO)CC12,1.485,84.29,-0.2245,0.0233,0.2479,0.182626,34.619,-387.08477,-387.075808,-387.074864,-387.118201,9
107031,CC1C=CC2(CO)CN12,0.7276,80.53,-0.2177,0.0147,0.2325,0.170802,33.815,-403.123428,-403.1146,-403.113656,-403.156774,9
107032,CC1C=CC2(CO)NC12,1.2259,80.12,-0.2266,0.0136,0.2402,0.171226,33.945,-403.126492,-403.11753,-403.116586,-403.160104,9
107033,CC1C=CC2(CO)OC12,1.977,76.25,-0.2469,-0.0005,0.2464,0.158752,32.893,-423.013184,-423.004546,-423.003601,-423.046532,9
107034,CCC12CC1C(C)C=C2,0.2436,91.27,-0.2228,0.0226,0.2454,0.205978,35.985,-351.164314,-351.155108,-351.154164,-351.197909,9
107035,CCC12CC1C(O)C=C2,1.8277,83.48,-0.2308,0.0084,0.2392,0.182586,34.74,-387.088095,-387.079144,-387.0782,-387.121513,9
107036,CCC12NC1C(C)C=C2,1.576,87.65,-0.2259,0.0176,0.2435,0.194531,35.187,-367.205382,-367.196295,-367.195351,-367.23895,9
107037,CCC12NC1C(O)C=C2,2.857,79.64,-0.2323,0.0044,0.2367,0.171641,33.451,-403.130995,-403.122403,-403.121458,-403.164131,9
107038,CCC12OC1C(C)C=C2,1.6679,83.66,-0.2407,0.0048,0.2455,0.181847,34.471,-387.091591,-387.082596,-387.081652,-387.125121,9
107039,CCC12OC1C(O)C=C2,2.3576,75.76,-0.2489,-0.0094,0.2395,0.158787,32.881,-423.014724,-423.006159,-423.005215,-423.047912,9
107040,COC12CC1C(C)C=C2,0.9294,84.27,-0.2271,0.0176,0.2447,0.181943,34.439,-387.076539,-387.067591,-387.066647,-387.109873,9
107041,COC12CC1C(O)C=C2,1.4015,76.89,-0.2321,0.0059,0.238,0.158358,33.244,-422.997488,-422.98875,-422.987805,-423.030726,9
107042,OCC12CC1C(O)C=C2,2.1839,76.58,-0.2332,0.009,0.2422,0.159231,33.368,-423.008604,-422.9999,-422.998956,-423.04184,9
107043,OCC12NC1C(O)C=C2,4.0269,72.53,-0.2307,0.004,0.2347,0.148414,32.057,-439.053113,-439.044796,-439.043852,-439.085864,9
107044,OCC12OC1C(O)C=C2,1.0076,68.5,-0.2555,-0.0144,0.2412,0.135658,31.334,-458.935951,-458.927738,-458.926793,-458.96891,9
107045,CC1CCC2(CO)CC12,1.403,85.65,-0.2575,0.0769,0.3344,0.206523,36.093,-388.295628,-388.286336,-388.285392,-388.329374,9
107046,CC1CCC2(CO)CN12,1.8132,81.56,-0.2315,0.0738,0.3052,0.194995,35.19,-404.336601,-404.327539,-404.326594,-404.370127,9
107047,CC1CCC2(CO)NC12,2.7298,82.44,-0.2298,0.0668,0.2967,0.195162,35.284,-404.339514,-404.330342,-404.329398,-404.373241,9
107048,CC1CCC2(CO)OC12,1.9022,77.89,-0.2569,0.08,0.3369,0.182723,34.387,-424.228281,-424.219281,-424.218336,-424.261998,9
107049,CC1COC2(CO)CC12,2.5388,77.96,-0.235,0.0831,0.3182,0.182732,34.455,-424.215483,-424.206505,-424.205561,-424.249068,9
107050,CC1OCC2(CO)CC12,2.5857,78.99,-0.247,0.0701,0.3172,0.182457,34.504,-424.219309,-424.210242,-424.209298,-424.252945,9
107051,CC1OCC2(CO)NC12,3.9862,75.9,-0.2368,0.0595,0.2963,0.170939,33.706,-440.258924,-440.24996,-440.249016,-440.292585,9
107052,CC1OCC2(CO)OC12,2.0741,71.44,-0.2552,0.0699,0.3251,0.158438,32.835,-460.146346,-460.137543,-460.136599,-460.180023,9
107053,CCC12CC1C(C)CC2,0.2198,92.53,-0.2521,0.0859,0.338,0.229982,37.383,-352.375117,-352.365623,-352.364678,-352.408985,9
107054,CCC12CC1C(C)CO2,1.2911,85.43,-0.2239,0.0862,0.3102,0.205782,36.002,-388.2941,-388.28478,-388.283836,-388.327894,9
107055,CCC12CC1C(C)OC2,1.4979,85.79,-0.2463,0.0881,0.3344,0.205905,35.815,-388.299033,-388.289751,-388.288807,-388.332799,9
107056,CCC12CC1C(O)CC2,1.4501,85.29,-0.2513,0.0769,0.3282,0.206538,36.139,-388.298375,-388.289132,-388.288188,-388.332079,9
107057,CCC12CC1C(O)CO2,1.2098,78.32,-0.229,0.066,0.295,0.182164,34.825,-424.216036,-424.206921,-424.205977,-424.249743,9
107058,CCC12CCC(C)C1O2,1.7168,85.3,-0.2497,0.089,0.3387,0.205771,35.962,-388.306749,-388.297374,-388.29643,-388.340757,9
107059,CCC12CCC(O)C1N2,2.8631,81.67,-0.2396,0.0675,0.3071,0.195183,35.308,-404.342934,-404.333792,-404.332848,-404.376652,9
107060,CCC12CCC(O)C1O2,2.038,77.53,-0.2473,0.0788,0.3261,0.182491,34.559,-424.230585,-424.221553,-424.220609,-424.264395,9
107061,CCC12COC(C)C1N2,1.1822,82.11,-0.2426,0.0881,0.3307,0.194705,34.887,-404.343887,-404.334745,-404.3338,-404.377632,9
107062,CCC12COC(C)C1O2,2.2118,78.72,-0.2499,0.0832,0.3331,0.181521,34.397,-424.225435,-424.216261,-424.215316,-424.259413,9
107063,COC12CC1C(C)CC2,0.9352,85.69,-0.242,0.0873,0.3294,0.205929,35.898,-388.288809,-388.279545,-388.278601,-388.322426,9
107064,COC12CC1C(C)OC2,1.1069,78.95,-0.2475,0.0869,0.3344,0.181783,34.369,-424.210712,-424.201637,-424.200693,-424.244285,9
107065,COC12CC1C(O)CC2,1.7288,78.5,-0.2444,0.0746,0.319,0.182452,34.662,-424.212023,-424.203002,-424.202058,-424.245499,9
107066,OCC12CC1C(O)CC2,1.3284,77.93,-0.2573,0.0716,0.3288,0.183313,34.733,-424.220557,-424.211611,-424.210667,-424.253998,9
107067,OCC12CC1C(O)CO2,2.7882,70.92,-0.2399,0.0579,0.2978,0.159065,33.293,-460.137091,-460.128309,-460.127365,-460.170603,9
107068,OCC12CCC(O)C1N2,2.9319,74.17,-0.2465,0.0624,0.3089,0.172094,33.73,-440.26566,-440.256849,-440.255905,-440.299284,9
107069,OCC12CCC(O)C1O2,0.578,70.23,-0.2552,0.0728,0.3281,0.159397,33.009,-460.151785,-460.143121,-460.142177,-460.185289,9
107070,CCC12CC1C(O2)=NC,2.5154,83.87,-0.2449,0.027,0.2719,0.169476,34.431,-403.126957,-403.117554,-403.11661,-403.161473,9
107071,CN=C1OC2(CO)CC12,0.8219,76.51,-0.2516,0.0193,0.271,0.146183,32.997,-439.046255,-439.037141,-439.036197,-439.080695,9
107072,CCC12CC(C#C)C1N2,1.3452,85.84,-0.249,0.0433,0.2923,0.170012,34.725,-365.945516,-365.936365,-365.935421,-365.979525,9
107073,CCC12CC(C#C)C1O2,2.1387,82.45,-0.2449,0.0452,0.2901,0.156947,34.272,-385.82513,-385.816,-385.815056,-385.859161,9
107074,CCC12CC(C#N)C1N2,4.1564,80.44,-0.2697,0.023,0.2926,0.159744,32.627,-382.053232,-382.044446,-382.043501,-382.08709,9
107075,CCC12CC(C#N)C1O2,5.4401,77.01,-0.2697,0.0244,0.2941,0.146794,32.103,-401.933059,-401.924319,-401.923374,-401.966889,9
107076,CCC12CC1C(C2)C#C,0.8591,89.47,-0.2447,0.0521,0.2968,0.18126,35.65,-349.899971,-349.890696,-349.889751,-349.934057,9
107077,CCC12CC1C(C2)C#N,4.2332,83.96,-0.2686,0.0323,0.3009,0.171089,33.494,-366.008667,-365.999764,-365.99882,-366.042595,9
107078,CCC12CC1C(N2)C#N,4.8258,80.52,-0.2495,0.019,0.2685,0.159526,32.893,-382.044944,-382.036177,-382.035233,-382.078729,9
107079,CCC12CC1C(O2)C#C,1.6359,82.16,-0.2385,0.024,0.2625,0.15693,34.243,-385.816914,-385.807856,-385.806912,-385.850851,9
107080,CCC12CC1C(O2)C#N,4.2351,76.77,-0.2602,0.0027,0.263,0.146673,32.165,-401.922493,-401.913807,-401.912862,-401.956219,9
107081,CCC12CN1C(C2)C#C,1.9051,86.0,-0.2354,0.0349,0.2704,0.169508,34.821,-365.937848,-365.928712,-365.927768,-365.971835,9
107082,CCC12CN1C(C2)C#N,5.0537,80.43,-0.2557,0.0137,0.2694,0.159271,32.722,-382.044632,-382.035858,-382.034914,-382.07846,9
107083,COC12CC1C(C2)C#C,1.4744,82.92,-0.2449,0.0504,0.2953,0.157185,34.14,-385.812573,-385.803523,-385.802579,-385.846481,9
107084,COC12CC1C(C2)C#N,4.9397,77.42,-0.2642,0.0303,0.2945,0.147009,31.989,-401.920627,-401.911956,-401.911012,-401.954346,9
107085,OCC12CC(C#C)C1N2,1.377,78.3,-0.2533,0.0379,0.2912,0.14695,33.149,-401.866575,-401.857758,-401.856813,-401.900485,9
107086,OCC12CC(C#C)C1O2,1.6368,75.04,-0.2537,0.0388,0.2925,0.133825,32.725,-421.74519,-421.736412,-421.735467,-421.778986,9
107087,OCC12CC(C#N)C1N2,2.9464,73.01,-0.271,0.0173,0.2883,0.136641,31.089,-417.973686,-417.965221,-417.964277,-418.00743,9
107088,OCC12CC(C#N)C1O2,4.3265,69.7,-0.2816,0.018,0.2996,0.123591,30.59,-437.852543,-437.844138,-437.843194,-437.886178,9
107089,OCC12CC1C(C2)C#C,1.4811,81.79,-0.2528,0.0478,0.3006,0.158132,34.149,-385.822361,-385.813469,-385.812524,-385.856059,9
107090,OCC12CC1C(C2)C#N,4.2688,76.44,-0.2764,0.0287,0.3051,0.147897,32.029,-401.930459,-401.921939,-401.920994,-401.963946,9
107091,OCC12CC1C(N2)C#N,5.5578,73.08,-0.2538,0.0165,0.2702,0.136197,31.567,-417.963497,-417.955005,-417.954061,-417.997031,9
107092,OCC12CC1C(O2)C#C,1.9208,74.74,-0.2485,0.0152,0.2637,0.133755,32.746,-421.736507,-421.72775,-421.726806,-421.770377,9
107093,OCC12CC1C(O2)C#N,3.1038,69.43,-0.2702,-0.0056,0.2646,0.123403,30.734,-437.84135,-437.832937,-437.831993,-437.875014,9
107094,OCC12CN1C(C2)C#C,1.8215,78.21,-0.2443,0.0288,0.2731,0.146604,33.103,-401.861065,-401.8524,-401.851456,-401.894549,9
107095,OCC12CN1C(C2)C#N,4.8878,72.79,-0.2628,0.0081,0.2709,0.136205,31.115,-417.967174,-417.958834,-417.95789,-418.00054,9
107096,CCC12CC(C=O)C1N2,2.8069,80.12,-0.2469,-0.0307,0.2162,0.170283,33.393,-403.124263,-403.115228,-403.114284,-403.158373,9
107097,CCC12CC(C=O)C1O2,3.6253,76.97,-0.2389,-0.0238,0.2151,0.157034,33.123,-423.003624,-422.994511,-422.993567,-423.038145,9
107098,CCC12CC1C(C2)C=O,3.2194,84.24,-0.2445,-0.0194,0.2251,0.181318,34.424,-387.078325,-387.069057,-387.068112,-387.112959,9
107099,CCC12CC1C(O2)C=O,3.08,76.65,-0.24,-0.029,0.211,0.156861,32.971,-422.994328,-422.985303,-422.984359,-423.028698,9
107100,CCC12CC1N(C2)C=O,4.3253,82.04,-0.2319,0.0255,0.2573,0.170524,33.286,-403.141178,-403.132178,-403.131234,-403.175384,9
107101,CCC12CN1C(C2)C=O,2.7175,79.7,-0.2428,-0.027,0.2158,0.169477,33.564,-403.118045,-403.108919,-403.107975,-403.152646,9
107102,COC12CC1C(C2)C=O,3.4722,77.54,-0.2439,-0.0219,0.222,0.157271,32.914,-422.990998,-422.981963,-422.981018,-423.025427,9
107103,COC12CC1N(C2)C=O,3.9899,75.17,-0.2352,0.021,0.2562,0.146316,31.851,-439.052133,-439.043313,-439.042369,-439.086265,9
107104,OCC12CC(C=O)C1N2,2.6268,72.75,-0.2523,-0.0388,0.2135,0.147453,31.517,-439.047613,-439.039129,-439.038185,-439.080998,9
107105,OCC12CC(C=O)C1O2,2.4399,69.63,-0.2451,-0.029,0.216,0.133919,31.586,-458.923254,-458.914481,-458.913537,-458.95755,9
107106,OCC12CC1C(C2)C=O,2.9073,76.94,-0.2487,-0.0237,0.225,0.158127,32.996,-422.998877,-422.989912,-422.988968,-423.033288,9
107107,OCC12CC1C(O2)C=O,3.3547,69.1,-0.2447,-0.0318,0.2128,0.133602,31.599,-458.912179,-458.903448,-458.902503,-458.94636,9
107108,OCC12CC1N(C2)C=O,4.202,74.8,-0.2381,0.0202,0.2583,0.147286,31.869,-439.061299,-439.052598,-439.051653,-439.095268,9
107109,OCC12CN1C(C2)C=O,3.4676,72.52,-0.2506,-0.0314,0.2192,0.14622,32.179,-439.036967,-439.028133,-439.027189,-439.071312,9
107110,CC12CC1C1(CO)CC21,1.6059,83.18,-0.2041,0.0694,0.2735,0.181434,35.087,-387.017589,-387.008582,-387.007638,-387.051049,9
107111,CC12CC1C1(CO)CN21,2.4992,78.79,-0.2224,0.0686,0.291,0.170385,33.686,-403.064723,-403.05623,-403.055286,-403.097409,9
107112,CC12CC1C1(CO)NC21,2.5248,79.39,-0.1963,0.0619,0.2582,0.169957,34.358,-403.061163,-403.05228,-403.051335,-403.094357,9
107113,CC12CC1C1(CO)OC21,2.0879,75.17,-0.2295,0.0633,0.2929,0.157659,33.267,-422.949755,-422.941227,-422.940283,-422.982558,9
107114,CC12CN1C1(CO)CC21,1.7289,78.93,-0.2159,0.0695,0.2854,0.169903,34.231,-403.060977,-403.052197,-403.051253,-403.094187,9
107115,CC12NC1C1(CO)CC21,1.702,79.42,-0.2059,0.0728,0.2787,0.170175,34.201,-403.0625,-403.053725,-403.05278,-403.095733,9
107116,CC12NC1C1(CO)NC21,2.588,76.22,-0.2022,0.0627,0.265,0.158237,33.556,-419.092918,-419.08422,-419.083276,-419.126111,9
107117,CC12NC1C1(CO)OC21,3.2413,71.99,-0.2217,0.0568,0.2785,0.145855,32.572,-438.981119,-438.972689,-438.971745,-439.013891,9
107118,CC12OC1C1(CO)CC21,1.855,75.44,-0.2293,0.0626,0.2918,0.157418,33.536,-422.949542,-422.940834,-422.93989,-422.982768,9
107119,CC12OC1C1(CO)NC21,2.9856,72.24,-0.2242,0.0533,0.2774,0.145491,32.878,-438.97994,-438.971308,-438.970364,-439.013148,9
107120,CC12OC1C1(CO)OC21,2.9801,68.3,-0.2481,0.0413,0.2894,0.132963,32.057,-458.865612,-458.857094,-458.85615,-458.898866,9
107121,CCC12CC1C1(C)CC21,0.3743,89.98,-0.1996,0.0874,0.287,0.204753,36.471,-351.098252,-351.089009,-351.088065,-351.131848,9
107122,CCC12CC1C1(C)CN21,1.3114,86.48,-0.2124,0.0791,0.2915,0.19305,35.664,-367.141947,-367.132849,-367.131905,-367.175402,9
107123,CCC12CC1C1(C)NC21,1.7504,86.7,-0.1987,0.0828,0.2814,0.193276,35.672,-367.140487,-367.131399,-367.130455,-367.173947,9
107124,CCC12CC1C1(C)OC21,1.9232,82.65,-0.221,0.0705,0.2915,0.180537,35.016,-387.02788,-387.018853,-387.017909,-387.061338,9
107125,CCC12CC1C1(O)CC21,0.9997,82.55,-0.2049,0.0807,0.2856,0.181051,35.342,-387.019702,-387.010762,-387.009818,-387.052988,9
107126,CCC12CN1C1(C)CC21,1.322,85.94,-0.2119,0.0794,0.2912,0.19299,35.703,-367.140773,-367.131658,-367.130714,-367.174257,9
107127,CCC12NC1C1(C)CC21,1.7802,86.26,-0.1985,0.0837,0.2823,0.193301,35.668,-367.139832,-367.130734,-367.12979,-367.173354,9
107128,CCC12NC1C1(C)NC21,2.9814,83.46,-0.1937,0.0745,0.2682,0.18143,35.023,-383.171984,-383.16297,-383.162026,-383.205428,9
107129,CCC12NC1C1(C)OC21,3.3791,79.41,-0.2134,0.0636,0.277,0.168692,34.359,-403.05935,-403.050399,-403.049455,-403.092786,9
107130,CCC12NC1C1(O)CC21,1.0825,78.91,-0.2039,0.0756,0.2795,0.169674,34.516,-403.060928,-403.052161,-403.051217,-403.094075,9
107131,CCC12OC1C1(C)CC21,1.9466,82.21,-0.2207,0.0714,0.2921,0.180608,34.975,-387.027168,-387.018146,-387.017201,-387.060697,9
107132,CCC12OC1C1(C)NC21,3.4325,78.95,-0.2132,0.0641,0.2773,0.168796,34.304,-403.058632,-403.049695,-403.04875,-403.092159,9
107133,CCC12OC1C1(C)OC21,3.2706,75.54,-0.2427,0.0509,0.2936,0.156015,33.642,-422.945434,-422.936536,-422.935592,-422.97897,9
107134,CCC12OC1C1(O)CC21,0.7708,74.87,-0.2267,0.0655,0.2921,0.156926,33.837,-422.947647,-422.938946,-422.938002,-422.980841,9
107135,COC12CC1C1(C)CC21,1.392,82.39,-0.2011,0.0881,0.2892,0.180731,34.943,-387.009836,-387.000868,-386.999924,-387.043101,9
107136,COC12CC1C1(C)NC21,1.2522,79.84,-0.204,0.0813,0.2853,0.169196,34.18,-403.052117,-403.04325,-403.042306,-403.085384,9
107137,COC12CC1C1(C)OC21,0.9245,75.81,-0.2266,0.0687,0.2952,0.156457,33.524,-422.938853,-422.930046,-422.929102,-422.972126,9
107138,COC12CC1C1(O)CC21,1.8108,75.7,-0.2107,0.0784,0.2892,0.156977,33.832,-422.931402,-422.922715,-422.921771,-422.96442,9
107139,OCC12CC1C1(O)CC21,1.9321,75.19,-0.2132,0.0629,0.2761,0.157684,34.061,-422.939935,-422.931189,-422.930245,-422.973195,9
107140,OCC12NC1C1(O)CC21,1.4767,71.54,-0.2077,0.0578,0.2655,0.146675,32.947,-438.982987,-438.974619,-438.973675,-439.015605,9
107141,OCC12OC1C1(O)CC21,1.8606,67.82,-0.2333,0.0544,0.2877,0.133697,32.367,-458.867294,-458.858945,-458.858,-458.900112,9
107142,CCC12CC1C1(CC1)C2,0.3644,91.09,-0.2352,0.0891,0.3243,0.205535,35.643,-351.1199,-351.110851,-351.109907,-351.15354,9
107143,CCC12CC1C1(CC1)O2,1.4319,83.97,-0.222,0.0784,0.3004,0.181198,34.398,-387.040098,-387.031284,-387.03034,-387.073485,9
107144,CCC12CC1C1(CO1)C2,2.1602,83.57,-0.2544,0.0835,0.3378,0.181684,33.924,-387.046951,-387.038178,-387.037234,-387.080468,9
107145,CCC12CC3(CC3)C1N2,1.3829,87.39,-0.2393,0.0855,0.3248,0.194416,34.709,-367.164391,-367.155484,-367.15454,-367.197998,9
107146,CCC12CC3(CC3)C1O2,1.7653,83.8,-0.2414,0.0831,0.3245,0.181255,34.284,-387.044708,-387.035798,-387.034854,-387.07845,9
107147,CCC12CC3(CN3)C1N2,2.5461,83.54,-0.2359,0.0764,0.3123,0.183159,33.792,-383.205972,-383.197209,-383.196264,-383.239555,9
107148,CCC12CC3(CN3)C1O2,2.9751,79.95,-0.238,0.0752,0.3132,0.170138,33.296,-403.085195,-403.07649,-403.075546,-403.118707,9
107149,CCC12CC3(CO3)C1N2,2.2557,79.91,-0.2509,0.0804,0.3313,0.170403,33.045,-403.090053,-403.081402,-403.080457,-403.123572,9
107150,CCC12CC3(CO3)C1O2,3.337,76.3,-0.2467,0.0744,0.3211,0.157346,32.545,-422.968283,-422.95969,-422.958746,-423.001738,9
107151,COC12CC1C1(CC1)C2,0.9057,84.21,-0.2401,0.096,0.3361,0.181503,34.127,-387.032588,-387.023757,-387.022813,-387.066073,9
107152,COC12CC1C1(CN1)C2,1.0633,80.59,-0.234,0.0846,0.3186,0.170376,33.183,-403.075394,-403.066732,-403.065788,-403.10878,9
107153,COC12CC1C1(CO1)C2,1.5809,76.71,-0.2506,0.0835,0.3341,0.157588,32.431,-422.958733,-422.950175,-422.949231,-422.992089,9
107154,OCC12CC1C1(CC1)C2,1.4729,83.72,-0.2412,0.0769,0.3181,0.182413,34.204,-387.041129,-387.032391,-387.031447,-387.07449,9
107155,OCC12CC1C1(CC1)O2,2.0379,76.49,-0.2303,0.0618,0.2921,0.158001,32.908,-422.95994,-422.951429,-422.950485,-422.993257,9
107156,OCC12CC1C1(CN1)C2,2.2544,80.17,-0.2387,0.0739,0.3126,0.171286,33.254,-403.084144,-403.075575,-403.074631,-403.117407,9
107157,OCC12CC1C1(CO1)C2,1.3622,76.27,-0.2605,0.0706,0.3311,0.158512,32.494,-422.9678,-422.959335,-422.958391,-423.001042,9
107158,OCC12CC3(CC3)C1N2,1.951,79.85,-0.2443,0.0765,0.3209,0.17135,33.157,-403.085779,-403.077208,-403.076264,-403.119249,9
107159,OCC12CC3(CC3)C1O2,1.8458,76.4,-0.2533,0.0703,0.3236,0.158247,32.706,-422.965076,-422.956548,-422.955604,-422.998452,9
107160,OCC12CC3(CN3)C1N2,1.749,76.07,-0.2419,0.0707,0.3126,0.160162,32.215,-419.127216,-419.118805,-419.117861,-419.160592,9
107161,OCC12CC3(CN3)C1O2,1.9921,72.6,-0.2448,0.0651,0.3099,0.147044,31.756,-439.005539,-438.997192,-438.996248,-439.038757,9
107162,OCC12CC3(CO3)C1N2,1.4885,72.48,-0.2564,0.0698,0.3262,0.14743,31.462,-439.01091,-439.00262,-439.001676,-439.044181,9
107163,OCC12CC3(CO3)C1O2,2.5709,68.99,-0.2565,0.0621,0.3185,0.134261,30.998,-458.888276,-458.880043,-458.879099,-458.92144,9
107164,OCC12CN1C1(CC1)C2,1.6013,79.86,-0.2347,0.0632,0.2979,0.170565,33.456,-403.081459,-403.072828,-403.071884,-403.114798,9
107165,CC1C2C1C1(CO)CN21,2.6546,78.84,-0.2238,0.0641,0.2878,0.17075,33.316,-403.058401,-403.049924,-403.04898,-403.091125,9
107166,CC1C2C3CC3(CO)C12,1.4154,82.58,-0.2487,0.0709,0.3196,0.182675,34.107,-387.04004,-387.031261,-387.030317,-387.0734,9
107167,CC1C2C3CC3(CO)N12,2.3835,78.73,-0.2315,0.0674,0.299,0.171057,33.244,-403.077534,-403.068966,-403.068022,-403.110666,9
107168,CC1C2C3NC3(CO)C12,3.0238,78.22,-0.2528,0.0843,0.3371,0.172016,32.659,-403.086885,-403.078583,-403.077638,-403.119571,9
107169,CC1C2C3OC3(CO)C12,2.3277,74.32,-0.2539,0.0739,0.3278,0.158802,32.334,-422.965364,-422.957062,-422.956118,-422.998059,9
107170,CC1C2N1C1CC21CO,2.3219,79.64,-0.213,0.0678,0.2808,0.169812,34.056,-403.055511,-403.046599,-403.045655,-403.088884,9
107171,CCC12CC1C1C(C)C21,0.2621,89.26,-0.1999,0.0815,0.2814,0.205221,36.106,-351.083107,-351.073855,-351.072911,-351.117002,9
107172,CCC12CC1C1C(C)N21,1.2869,86.02,-0.2102,0.0671,0.2772,0.193695,35.186,-367.125037,-367.116,-367.115056,-367.15867,9
107173,CCC12CC1C1C(O)C21,1.4114,82.42,-0.2009,0.0729,0.2738,0.181646,34.785,-387.013787,-387.004919,-387.003975,-387.047108,9
107174,CCC12CC1C1C2N1C,1.2784,87.21,-0.1966,0.0769,0.2735,0.192991,35.319,-367.127361,-367.118358,-367.117414,-367.160761,9
107175,CCC12CC1N1C(C)C21,1.5577,85.75,-0.2102,0.0667,0.2768,0.193608,35.184,-367.12132,-367.112249,-367.111305,-367.155021,9
107176,CCC12CN1C1C(C)C21,1.5786,85.78,-0.2132,0.0719,0.2851,0.193665,35.158,-367.12453,-367.115464,-367.114519,-367.158233,9
107177,CCC12CN1C1C(O)C21,1.1945,78.65,-0.2177,0.0624,0.28,0.17013,33.808,-403.053331,-403.044668,-403.043724,-403.086431,9
107178,CCC12NC1C1C(C)C21,1.8273,85.99,-0.1988,0.0761,0.2749,0.193504,35.323,-367.12727,-367.118037,-367.117093,-367.161564,9
107179,CCC12NC1C1C(O)C21,3.7659,78.47,-0.2113,0.0672,0.2784,0.170862,33.036,-403.0627,-403.0544,-403.053456,-403.095507,9
107180,CCC12NC1C1C2N1C,2.6228,83.8,-0.1906,0.0714,0.262,0.181169,34.655,-383.158133,-383.149228,-383.148284,-383.191481,9
107181,CCC12OC1C1C(C)C21,1.8617,81.81,-0.2223,0.0624,0.2847,0.180725,34.639,-387.016233,-387.00706,-387.006116,-387.0507,9
107182,CCC12OC1C1C(O)C21,3.2767,74.42,-0.2328,0.0522,0.2849,0.157985,32.648,-422.947951,-422.939653,-422.938709,-422.980832,9
107183,CCC12OC1C1C2N1C,2.9201,79.67,-0.2083,0.0587,0.267,0.168432,33.976,-403.045377,-403.036531,-403.035587,-403.078798,9
107184,CN1C2C3CC3(CO)C12,0.622,78.68,-0.2374,0.0636,0.301,0.170808,33.234,-403.071376,-403.062717,-403.061772,-403.104748,9
107185,CN1C2C3NC3(CO)C12,1.7589,74.48,-0.2349,0.0666,0.3015,0.160075,31.808,-419.115879,-419.107707,-419.106762,-419.148466,9
107186,CN1C2C3OC3(CO)C12,1.0092,70.65,-0.236,0.057,0.293,0.146774,31.515,-438.99308,-438.984888,-438.983944,-439.025707,9
107187,COC12CC1C1C(C)C21,1.2919,82.15,-0.2005,0.0779,0.2784,0.181286,34.518,-386.995641,-386.986652,-386.985708,-387.029266,9
107188,COC12CC1C1C(O)C21,1.8417,75.17,-0.2015,0.0707,0.2722,0.157622,33.221,-422.925182,-422.916578,-422.915634,-422.958227,9
107189,COC12CC1C1C2N1C,1.0061,80.21,-0.202,0.0761,0.2781,0.168889,33.855,-403.039005,-403.030226,-403.029282,-403.072177,9
107190,COC12CC1N1C(C)C21,0.4538,78.73,-0.2124,0.0619,0.2744,0.169495,33.667,-403.033376,-403.02452,-403.023576,-403.066935,9
107191,OCC12CC1C1C(O)C21,2.4876,75.25,-0.2095,0.0657,0.2752,0.158529,33.291,-422.935753,-422.927213,-422.926268,-422.96886,9
107192,OCC12CN1C1C(O)C21,2.1119,71.34,-0.2273,0.0548,0.2821,0.147206,32.076,-438.977069,-438.968856,-438.967911,-439.009752,9
107193,OCC12NC1C1C(O)C21,3.9403,71.08,-0.2148,0.0475,0.2623,0.147853,31.473,-438.984754,-438.976844,-438.9759,-439.017038,9
107194,OCC12OC1C1C(O)C21,3.1413,67.63,-0.2335,0.0421,0.2756,0.134398,31.457,-458.865881,-458.857739,-458.856795,-458.898659,9
107195,CCC12CC1C1CC1C2,0.3101,88.19,-0.2361,0.0824,0.3185,0.207441,34.154,-351.144289,-351.135882,-351.134938,-351.176974,9
107196,CCC12CC1C1CC1O2,1.2527,81.44,-0.2291,0.0794,0.3085,0.182938,32.89,-387.064366,-387.056174,-387.055229,-387.096915,9
107197,CCC12CC1C1CN1C2,1.4867,84.74,-0.2171,0.0797,0.2968,0.195798,33.201,-367.181004,-367.172737,-367.171792,-367.213595,9
107198,CCC12CC1C1OC1C2,1.8869,80.99,-0.2486,0.0815,0.3301,0.183387,32.448,-387.074994,-387.066875,-387.065931,-387.107501,9
107199,CCC12CC1N1CC1C2,1.4922,84.74,-0.2248,0.0848,0.3095,0.195622,33.272,-367.179811,-367.171521,-367.170577,-367.212463,9
107200,CCC12CC3CC3C1O2,1.7809,81.06,-0.2495,0.0821,0.3316,0.183309,32.619,-387.078965,-387.070769,-387.069825,-387.111653,9
107201,CCC12CC3NC3C1N2,2.9313,81.2,-0.2267,0.0704,0.2971,0.185049,32.228,-383.236599,-383.228554,-383.22761,-383.269084,9
107202,CCC12CC3NC3C1O2,3.0516,77.89,-0.2368,0.0711,0.3079,0.171641,31.865,-403.114009,-403.105921,-403.104976,-403.146652,9
107203,CCC12CC3OC3C1N2,2.4414,77.15,-0.235,0.0667,0.3017,0.172252,31.486,-403.12034,-403.112381,-403.111437,-403.152798,9
107204,CCC12CC3OC3C1O2,3.2504,73.82,-0.2578,0.06,0.3178,0.158869,31.075,-422.997926,-422.989938,-422.988994,-423.030529,9
107205,CCC12CN3CC3C1N2,0.2265,81.17,-0.2155,0.0649,0.2803,0.184427,32.356,-383.225094,-383.216952,-383.216008,-383.257693,9
107206,CCC12CN3CC3C1O2,1.3219,77.71,-0.2227,0.0676,0.2903,0.171612,31.658,-403.114123,-403.106065,-403.10512,-403.146718,9
107207,COC12CC1C1CC1C2,0.8533,81.37,-0.2405,0.0838,0.3243,0.18333,32.686,-387.05837,-387.050203,-387.049259,-387.090795,9
107208,COC12CC1C1CN1C2,1.921,77.96,-0.2221,0.0759,0.298,0.171739,31.697,-403.094126,-403.086101,-403.085157,-403.126485,9
107209,COC12CC1C1NC1C2,1.0938,78.2,-0.2341,0.0736,0.3077,0.172042,31.764,-403.103416,-403.095441,-403.094497,-403.135687,9
107210,COC12CC1C1OC1C2,1.2285,74.23,-0.249,0.0768,0.3258,0.159245,30.998,-422.988619,-422.980734,-422.97979,-423.02086,9
107211,COC12CC1N1CC1C2,2.3614,77.99,-0.2264,0.0802,0.3067,0.171493,31.807,-403.093219,-403.085168,-403.084224,-403.125604,9
107212,OCC12CC1C1CC1C2,1.5125,81.38,-0.2408,0.0736,0.3144,0.183974,32.859,-387.064854,-387.056642,-387.055698,-387.097484,9
107213,OCC12CC1C1CC1O2,2.4045,74.04,-0.238,0.0721,0.3101,0.159836,31.335,-422.985602,-422.97774,-422.976796,-423.017985,9
107214,OCC12CC1C1CN1C2,1.9635,77.92,-0.218,0.0665,0.2844,0.172361,31.88,-403.101395,-403.093331,-403.092386,-403.133936,9
107215,OCC12CC1C1NC1C2,1.9741,77.71,-0.2359,0.0721,0.308,0.172967,31.78,-403.111893,-403.103985,-403.10304,-403.14422,9
107216,OCC12CC1C1OC1C2,1.1732,73.74,-0.2516,0.0751,0.3267,0.160216,30.991,-422.997136,-422.989329,-422.988384,-423.029419,9
107217,OCC12CC1N1CC1C2,1.3918,77.94,-0.2261,0.0693,0.2954,0.172203,31.953,-403.100195,-403.092117,-403.091173,-403.132742,9
107218,OCC12CC3CC3C1N2,2.3184,77.02,-0.2327,0.0721,0.3048,0.173149,31.677,-403.112113,-403.104194,-403.10325,-403.14466,9
107219,OCC12CC3CC3C1O2,1.8417,73.69,-0.2509,0.0726,0.3235,0.160274,31.029,-423.000262,-422.992434,-422.99149,-423.032711,9
107220,OCC12CC3NC3C1N2,3.5142,73.72,-0.2345,0.066,0.3004,0.16218,30.518,-419.15947,-419.151809,-419.150865,-419.191793,9
107221,OCC12CC3NC3C1O2,3.1008,70.53,-0.242,0.0651,0.307,0.148612,30.264,-439.035452,-439.02773,-439.026785,-439.067874,9
107222,OCC12CC3OC3C1N2,2.2078,69.74,-0.2415,0.0595,0.301,0.149348,29.8,-439.042828,-439.035249,-439.034305,-439.075111,9
107223,OCC12CC3OC3C1O2,2.6241,66.53,-0.2586,0.0523,0.3109,0.135802,29.491,-458.919081,-458.911452,-458.910508,-458.951473,9
107224,OCC12CN1C1CC1C2,0.9067,77.74,-0.2276,0.0676,0.2952,0.172132,32.039,-403.101631,-403.093547,-403.092603,-403.134191,9
107225,OCC12CN3CC3C1N2,1.7444,73.75,-0.2214,0.0582,0.2795,0.161406,30.744,-419.147084,-419.139293,-419.138349,-419.179585,9
107226,OCC12CN3CC3C1O2,1.5389,70.42,-0.2273,0.0585,0.2858,0.148487,30.115,-439.034869,-439.027153,-439.026208,-439.067283,9
107227,CC12CC1C1CC21CO,1.6852,82.18,-0.1986,0.0719,0.2705,0.181472,35.121,-387.015723,-387.006688,-387.005743,-387.049153,9
107228,CC12CC1C1NC21CO,1.3723,78.46,-0.1992,0.0559,0.2551,0.17011,34.361,-403.059035,-403.050103,-403.049159,-403.092449,9
107229,CC12CC1C1OC21CO,2.0672,74.58,-0.2294,0.0616,0.291,0.157777,33.205,-422.948827,-422.940315,-422.939371,-422.981583,9
107230,CC12CC1N1CC21CO,2.6055,78.16,-0.2215,0.0662,0.2877,0.170631,33.546,-403.060279,-403.051808,-403.050864,-403.092935,9
107231,CC12CN1C1CC21CO,2.5908,78.61,-0.2108,0.0675,0.2783,0.169777,34.265,-403.056523,-403.047631,-403.046687,-403.089852,9
107232,CC12NC1C1CC21CO,2.7755,79.0,-0.198,0.0699,0.2679,0.169871,34.363,-403.058248,-403.049341,-403.048397,-403.091586,9
107233,CC12NC1C1NC21CO,2.3995,75.35,-0.1952,0.0547,0.25,0.15831,33.658,-419.090613,-419.081822,-419.080877,-419.123897,9
107234,CC12NC1C1OC21CO,3.2385,71.45,-0.2215,0.0544,0.2759,0.145945,32.528,-438.980374,-438.971954,-438.97101,-439.013105,9
107235,CC12OC1C1CC21CO,1.4699,74.78,-0.2284,0.0622,0.2906,0.157424,33.533,-422.949334,-422.94061,-422.939666,-422.982567,9
107236,CC12OC1C1NC21CO,2.6681,71.36,-0.2146,0.0496,0.2642,0.145501,33.028,-438.978073,-438.969304,-438.96836,-439.011453,9
107237,CC12OC1C1OC21CO,2.4765,67.52,-0.2502,0.0418,0.292,0.133134,31.883,-458.866041,-458.857663,-458.856719,-458.898828,9
107238,CCC12CC1C1CC21C,0.5053,89.03,-0.1991,0.0912,0.2903,0.205075,36.328,-351.094672,-351.085522,-351.084578,-351.128061,9
107239,CCC12CC1C1CC21O,1.1255,81.76,-0.2055,0.0711,0.2766,0.181362,35.207,-387.01854,-387.009712,-387.008768,-387.051469,9
107240,CCC12CC1C1NC21C,1.8164,85.8,-0.1979,0.0826,0.2805,0.193517,35.556,-367.137811,-367.128791,-367.127847,-367.171106,9
107241,CCC12CC1C1OC21C,2.0191,81.75,-0.2201,0.0721,0.2923,0.180755,34.906,-387.025628,-387.016668,-387.015723,-387.058935,9
107242,CCC12CC1N1CC21C,1.7033,85.4,-0.2113,0.0797,0.2911,0.193387,35.467,-367.135795,-367.126773,-367.125829,-367.169186,9
107243,CCC12CN1C1CC21C,1.5888,85.52,-0.2111,0.08,0.2911,0.193423,35.459,-367.136208,-367.127217,-367.126272,-367.169448,9
107244,CCC12CN1C1CC21O,2.5642,78.24,-0.216,0.0653,0.2813,0.169699,34.335,-403.058916,-403.05022,-403.049276,-403.091761,9
107245,CCC12NC1C1CC21C,1.8968,85.76,-0.1975,0.0763,0.2738,0.193535,35.561,-367.138174,-367.129149,-367.128205,-367.171521,9
107246,CCC12NC1C1CC21O,1.0679,78.53,-0.2046,0.0688,0.2734,0.169913,34.391,-403.06114,-403.052457,-403.051512,-403.094001,9
107247,CCC12NC1C1NC21C,3.114,82.61,-0.1925,0.072,0.2645,0.181581,34.963,-383.170002,-383.161029,-383.160085,-383.203362,9
107248,CCC12NC1C1OC21C,3.5473,78.56,-0.2124,0.064,0.2764,0.168811,34.307,-403.057713,-403.048779,-403.047835,-403.091148,9
107249,CCC12OC1C1CC21C,1.8927,81.72,-0.2206,0.069,0.2896,0.180627,34.976,-387.026959,-387.017935,-387.016991,-387.060405,9
107250,CCC12OC1C1CC21O,1.1077,74.5,-0.2274,0.06,0.2874,0.157166,33.729,-422.947905,-422.939283,-422.938339,-422.980789,9
107251,CCC12OC1C1NC21C,3.353,78.62,-0.2132,0.0624,0.2757,0.168841,34.279,-403.058556,-403.049634,-403.04869,-403.091964,9
107252,CCC12OC1C1OC21C,3.3198,74.69,-0.2427,0.0502,0.2929,0.156082,33.613,-422.944632,-422.935766,-422.934822,-422.978064,9
107253,COC12CC1C1CC21C,0.9048,82.45,-0.1925,0.0903,0.2828,0.180894,34.858,-387.006975,-386.99803,-386.997086,-387.040306,9
107254,COC12CC1C1CC21O,0.3842,74.85,-0.2063,0.0705,0.2768,0.157379,33.679,-422.931254,-422.922667,-422.921723,-422.963916,9
107255,COC12CC1C1NC21C,1.2712,79.11,-0.2037,0.082,0.2857,0.169337,34.136,-403.052128,-403.04328,-403.042336,-403.085268,9
107256,COC12CC1C1OC21C,2.1644,75.13,-0.2104,0.0705,0.2809,0.156588,33.451,-422.936196,-422.927435,-422.926491,-422.969519,9
107257,COC12CC1N1CC21C,1.7831,78.96,-0.2048,0.0808,0.2856,0.169102,34.036,-403.047578,-403.038748,-403.037804,-403.080839,9
107258,OCC12CC1C1CC21O,2.6808,74.68,-0.204,0.0601,0.2641,0.158041,33.705,-422.941509,-422.93294,-422.931996,-422.974319,9
107259,OCC12CN1C1CC21O,4.1006,71.18,-0.225,0.0526,0.2776,0.14678,32.424,-438.981404,-438.973283,-438.972339,-439.013611,9
107260,OCC12NC1C1CC21O,1.1141,71.2,-0.2077,0.0585,0.2661,0.146729,32.935,-438.983013,-438.97461,-438.973666,-439.015684,9
107261,OCC12OC1C1CC21O,2.1615,67.28,-0.2368,0.0452,0.282,0.13434,31.847,-458.868952,-458.860874,-458.85993,-458.90123,9
107262,CCC12CC1C1CC2C1,0.1827,88.64,-0.2412,0.0916,0.3328,0.208261,32.951,-351.124005,-351.116083,-351.115138,-351.156161,9
107263,CCC12CC1C1CC2O1,1.5605,80.98,-0.2399,0.0875,0.3274,0.183995,31.717,-387.043,-387.035197,-387.034253,-387.075197,9
107264,CCC12CN1C1CC2C1,1.4136,84.91,-0.2239,0.0949,0.3188,0.19678,32.046,-367.160806,-367.153112,-367.152168,-367.192792,9
107265,CCC12NC1C1CC2O1,1.5359,77.55,-0.2288,0.0732,0.302,0.172395,30.977,-403.085142,-403.077447,-403.076503,-403.117309,9
107266,CCC12OC1C1CC2C1,1.8457,80.7,-0.2448,0.0837,0.3285,0.184084,31.485,-387.052597,-387.044897,-387.043953,-387.084651,9
107267,CCC12OC1C1CC2O1,0.3294,73.52,-0.2358,0.0726,0.3084,0.159584,30.343,-422.969264,-422.961622,-422.960678,-423.001479,9
107268,COC12CC1C1CC2C1,0.9351,81.94,-0.2416,0.0988,0.3404,0.184191,31.45,-387.037557,-387.029843,-387.028898,-387.069557,9
107269,COC12CC1C1CC2O1,2.4859,74.29,-0.2384,0.088,0.3265,0.159875,30.196,-422.95375,-422.946177,-422.945233,-422.985739,9
107270,OCC12CC1C1CC2C1,1.3675,81.88,-0.2496,0.0756,0.3252,0.184867,31.605,-387.044594,-387.036887,-387.035943,-387.076679,9
107271,OCC12CC1C1CC2O1,1.1387,74.13,-0.2415,0.0704,0.3118,0.160603,30.383,-422.963815,-422.956228,-422.955283,-422.995915,9
107272,OCC12CN1C1CC2C1,2.4383,77.45,-0.2411,0.0831,0.3242,0.173869,30.136,-403.085591,-403.078323,-403.077379,-403.117356,9
107273,OCC12NC1C1CC2C1,2.764,78.53,-0.2237,0.0658,0.2894,0.17328,30.84,-403.087183,-403.079592,-403.078647,-403.119225,9
107274,OCC12NC1C1CC2O1,2.1453,70.87,-0.2329,0.0607,0.2935,0.148931,29.648,-439.004863,-438.997385,-438.99644,-439.036937,9
107275,OCC12OC1C1CC2C1,1.6125,74.05,-0.2485,0.0601,0.3085,0.160523,30.258,-422.97246,-422.964893,-422.963949,-423.004538,9
107276,OCC12OC1C1CC2O1,1.334,66.35,-0.2424,0.0606,0.303,0.136486,28.803,-458.89008,-458.882782,-458.881838,-458.922087,9
107277,CCC12CC1C1CCC21,0.2854,88.82,-0.2263,0.0824,0.3087,0.206767,34.09,-351.110307,-351.101839,-351.100895,-351.143204,9
107278,CCC12CC1C1COC21,1.7585,81.77,-0.2382,0.0675,0.3057,0.183051,32.328,-387.033724,-387.025516,-387.024572,-387.066514,9
107279,CCC12CC1C1OCC21,2.005,81.51,-0.2384,0.0658,0.3042,0.182993,32.338,-387.033738,-387.025549,-387.024604,-387.066476,9
107280,CCC12CN1C1COC21,0.5041,78.12,-0.228,0.0525,0.2806,0.171266,31.571,-403.071642,-403.063547,-403.062603,-403.104382,9
107281,CCC12NC1C1COC21,2.9449,78.51,-0.2232,0.0628,0.286,0.17149,31.56,-403.07158,-403.063495,-403.062551,-403.104292,9
107282,CCC12NC1C1OCC21,3.2544,78.25,-0.2237,0.0635,0.2873,0.171501,31.544,-403.071405,-403.063349,-403.062405,-403.104047,9
107283,CCC12OC1C1CCC21,1.7356,81.71,-0.244,0.0775,0.3215,0.182432,32.693,-387.039577,-387.031233,-387.030289,-387.072586,9
107284,CCC12OC1C1COC21,2.6549,74.64,-0.2391,0.054,0.2931,0.158731,30.861,-422.957943,-422.949916,-422.948972,-422.990708,9
107285,CCC12OC1C1OCC21,3.1113,74.35,-0.2405,0.0566,0.2971,0.158702,30.853,-422.957109,-422.949121,-422.948177,-422.98981,9
107286,COC12CC1C1CCC21,0.9205,81.81,-0.2304,0.0852,0.3157,0.182705,32.587,-387.023675,-387.015438,-387.014493,-387.05638,9
107287,COC12CC1C1COC21,0.8022,74.75,-0.2362,0.0662,0.3024,0.158968,30.839,-422.946387,-422.938403,-422.937459,-422.978974,9
107288,COC12CC1C1OCC21,1.742,74.58,-0.241,0.066,0.307,0.158939,30.811,-422.946438,-422.938491,-422.937547,-422.978975,9
107289,COC12CC1N1CCC21,2.2699,78.46,-0.2099,0.0735,0.2834,0.171105,31.615,-403.059612,-403.05151,-403.050566,-403.092274,9
107290,OCC12CC1C1CCC21,1.4844,81.58,-0.2334,0.071,0.3045,0.183571,32.674,-387.031688,-387.023509,-387.022565,-387.064396,9
107291,OCC12CC1C1COC21,2.5614,74.51,-0.2432,0.0611,0.3042,0.159869,30.89,-422.954789,-422.946875,-422.94593,-422.987395,9
107292,OCC12CC1C1OCC21,0.9488,74.35,-0.2434,0.058,0.3014,0.159842,30.88,-422.954907,-422.947024,-422.94608,-422.987442,9
107293,OCC12CN1C1CCC21,1.8153,77.71,-0.226,0.0673,0.2933,0.172207,31.62,-403.073247,-403.065345,-403.064401,-403.105601,9
107294,OCC12CN1C1COC21,1.2256,70.94,-0.2366,0.0437,0.2802,0.148003,30.161,-438.99121,-438.983389,-438.982444,-439.023828,9
107295,OCC12NC1C1CCC21,2.2103,78.28,-0.2197,0.0571,0.2768,0.172291,31.8,-403.074497,-403.066504,-403.065559,-403.106876,9
107296,OCC12NC1C1COC21,3.233,71.32,-0.2355,0.0535,0.289,0.148264,30.118,-438.991575,-438.983788,-438.982844,-439.024072,9
107297,OCC12NC1C1OCC21,2.2066,71.18,-0.2339,0.0529,0.2868,0.148307,30.081,-438.99149,-438.983749,-438.982805,-439.023893,9
107298,OCC12OC1C1CCC21,1.4659,74.92,-0.2474,0.0603,0.3076,0.158948,31.429,-422.958267,-422.950127,-422.949183,-422.991048,9
107299,OCC12OC1C1COC21,3.1088,67.43,-0.2455,0.0445,0.29,0.135592,29.327,-458.877677,-458.86999,-458.869046,-458.910258,9
107300,OCC12OC1C1OCC21,3.2836,67.61,-0.2419,0.0488,0.2907,0.135125,29.623,-458.875896,-458.868078,-458.867133,-458.908477,9
107301,CC1=CC2CC2(CO)C1,1.3181,84.46,-0.2193,0.0245,0.2438,0.182622,34.678,-387.094313,-387.085391,-387.084447,-387.127646,9
107302,CC1=CC2NC2(CO)C1,2.2435,81.03,-0.2217,0.0173,0.239,0.171253,33.882,-403.134537,-403.125746,-403.124801,-403.167718,9
107303,CC1=CC2OC2(CO)C1,1.8911,76.8,-0.2366,0.0048,0.2414,0.158258,33.338,-423.018608,-423.009838,-423.008894,-423.051991,9
107304,CC1=NC2CC2(CO)O1,1.7826,72.34,-0.2422,0.0176,0.2598,0.147245,32.09,-439.088696,-439.080157,-439.079213,-439.121918,9
107305,CCC12CC(C)=CC1N2,1.8446,88.02,-0.2169,0.0141,0.231,0.194476,35.301,-367.215591,-367.206443,-367.205499,-367.249281,9
107306,CCC12CC(C)=CC1O2,1.9164,84.23,-0.2315,0.0094,0.2409,0.18143,34.779,-387.098258,-387.089144,-387.0882,-387.131995,9
107307,CCC12CC1C=C(C)C2,0.2753,91.94,-0.214,0.0291,0.2431,0.20571,36.143,-351.17137,-351.162092,-351.161148,-351.205073,9
107308,CCC12CC1N=C(C)O2,1.4534,79.8,-0.2343,0.0257,0.26,0.170425,33.596,-403.167974,-403.159075,-403.158131,-403.201553,9
107309,CCC12CC1N=C(N)O2,1.7651,76.36,-0.2149,0.0552,0.27,0.160042,33.125,-419.223055,-419.214514,-419.21357,-419.256059,9
107310,COC12CC1C=C(C)C2,1.2055,85.17,-0.2188,0.0248,0.2436,0.181646,34.656,-387.084278,-387.075238,-387.074294,-387.11773,9
107311,NC1=NC2CC2(CO)O1,1.9425,68.89,-0.222,0.0474,0.2694,0.136823,31.682,-455.143662,-455.135453,-455.134509,-455.176348,9
107312,CCC12CC1C=CC2=O,3.3443,81.12,-0.2359,-0.0506,0.1853,0.159794,31.892,-385.918216,-385.909962,-385.909018,-385.950934,9
107313,CCC12CN1C=CC2=O,2.6782,78.04,-0.2401,-0.052,0.1881,0.1481,30.946,-401.959635,-401.951544,-401.950599,-401.992234,9
107314,CCC12NC1C=CC2=O,3.5808,77.34,-0.2322,-0.058,0.1741,0.148099,31.265,-401.953211,-401.945027,-401.944083,-401.985887,9
107315,CCC12OC1C=CC2=O,3.0817,73.21,-0.2417,-0.0718,0.1699,0.135314,30.647,-421.834109,-421.825966,-421.825022,-421.866865,9
107316,COC12CC1C=CC2=O,3.004,74.47,-0.2301,-0.0571,0.173,0.135631,30.466,-421.827168,-421.819141,-421.818197,-421.859609,9
107317,OCC12CC1C=CC2=O,4.1534,74.12,-0.2507,-0.0625,0.1882,0.137121,29.831,-421.842765,-421.835101,-421.834157,-421.874843,9
107318,OCC12CN1C=CC2=O,3.5983,71.12,-0.2514,-0.064,0.1874,0.125395,28.873,-437.88299,-437.875491,-437.874547,-437.914936,9
107319,OCC12NC1C=CC2=O,3.2111,70.31,-0.2325,-0.0572,0.1753,0.124834,29.899,-437.875267,-437.867276,-437.866332,-437.907848,9
107320,OCC12OC1C=CC2=O,4.3626,66.23,-0.2519,-0.0843,0.1676,0.112455,28.705,-457.755176,-457.747603,-457.746659,-457.78726,9
107321,CC1C=CC2CC12CO,1.4729,83.41,-0.2245,0.0228,0.2473,0.182713,34.534,-387.085283,-387.076408,-387.075464,-387.118519,9
107322,CC1C=CC2NC12CO,2.8427,79.96,-0.2286,0.0162,0.2447,0.171232,33.743,-403.125272,-403.116507,-403.115563,-403.15851,9
107323,CC1C=CC2OC12CO,1.655,75.25,-0.2468,-0.0022,0.2446,0.15895,32.803,-423.01311,-423.004569,-423.003625,-423.046203,9
107324,CC1N=CN2CC12CO,2.1199,74.75,-0.2472,-0.0006,0.2466,0.160077,32.279,-419.18908,-419.180619,-419.179675,-419.222141,9
107325,CCC12CC1C=CC2C,0.2608,90.07,-0.2223,0.0231,0.2454,0.206103,35.879,-351.163094,-351.15398,-351.153035,-351.196567,9
107326,CCC12CC1C=CC2O,1.5796,82.72,-0.2309,0.0081,0.239,0.182745,34.607,-387.088853,-387.080018,-387.079074,-387.121992,9
107327,CCC12NC1C=CC2C,1.5822,86.48,-0.2249,0.0163,0.2412,0.19477,35.043,-367.20404,-367.195095,-367.194151,-367.237332,9
107328,CCC12NC1C=CC2O,2.4649,78.91,-0.232,0.0026,0.2346,0.171717,33.387,-403.132115,-403.123567,-403.122623,-403.165075,9
107329,CCC12OC1C=CC2C,1.7166,82.43,-0.2416,0.0031,0.2446,0.181977,34.405,-387.089789,-387.080854,-387.07991,-387.123376,9
107330,CCC12OC1C=CC2O,1.977,74.97,-0.2485,-0.0117,0.2368,0.158863,32.84,-423.015461,-423.006915,-423.005971,-423.048563,9
107331,COC12CC1C=CC2C,1.0437,83.3,-0.226,0.019,0.245,0.181936,34.442,-387.076249,-387.067332,-387.066387,-387.109529,9
107332,COC12CC1C=CC2O,1.5136,75.92,-0.2301,0.0032,0.2333,0.158737,33.106,-423.001235,-422.99265,-422.991706,-423.034093,9
107333,OCC12CC1C=CC2O,2.8425,75.89,-0.2385,0.0019,0.2403,0.15958,33.036,-423.009511,-423.001006,-423.000061,-423.04243,9
107334,OCC12NC1C=CC2O,2.6156,71.75,-0.2449,-0.0081,0.2368,0.148837,31.577,-439.054333,-439.046235,-439.045291,-439.086913,9
107335,OCC12OC1C=CC2O,2.8321,67.85,-0.2619,-0.0215,0.2404,0.135663,31.299,-458.935702,-458.927498,-458.926554,-458.968495,9
107336,CCC12CC1C=CCC2,0.3752,90.74,-0.219,0.0249,0.2439,0.207649,34.786,-351.168744,-351.16005,-351.159106,-351.201705,9
107337,CCC12CC1C=CCO2,0.8896,83.86,-0.217,0.0165,0.2335,0.182944,33.579,-387.08493,-387.076375,-387.075431,-387.117859,9
107338,CCC12CC1N=COC2,2.2622,79.13,-0.2297,0.0191,0.2488,0.172294,32.162,-403.152176,-403.143781,-403.142837,-403.185152,9
107339,CCC12CCC=CC1N2,1.5821,87.13,-0.219,0.0089,0.2279,0.196319,33.966,-367.213021,-367.204421,-367.203477,-367.246045,9
107340,CCC12CCC=CC1O2,1.6704,83.34,-0.2353,0.004,0.2393,0.183302,33.38,-387.098619,-387.090059,-387.089114,-387.131703,9
107341,COC12CC1C=CCC2,1.2115,83.89,-0.2229,0.0206,0.2435,0.183473,33.322,-387.083174,-387.0747,-387.073756,-387.115925,9
107342,COC12CC1N=COC2,1.617,72.07,-0.2291,0.0142,0.2433,0.148121,30.713,-439.063996,-439.055786,-439.054842,-439.096907,9
107343,OCC12CC1C=CCC2,1.3015,83.77,-0.2215,0.0244,0.2459,0.184186,33.491,-387.090002,-387.081522,-387.080578,-387.122797,9
107344,OCC12CC1C=CCO2,2.1739,76.42,-0.2271,0.0098,0.2369,0.160003,31.939,-423.007067,-422.998904,-422.99796,-423.03968,9
107345,OCC12CC1N=COC2,1.3645,71.89,-0.2364,0.0139,0.2502,0.149091,30.697,-439.074431,-439.06635,-439.065406,-439.10718,9
107346,OCC12CCC=CC1N2,2.1358,79.55,-0.2273,0.0027,0.23,0.173405,32.254,-403.136829,-403.128644,-403.1277,-403.169556,9
107347,OCC12CCC=CC1O2,1.6613,75.9,-0.2411,-0.0019,0.2392,0.160275,31.754,-423.021087,-423.012931,-423.011987,-423.053829,9
107348,CCC12CC(=O)CC1N2,1.801,78.83,-0.2473,-0.0247,0.2226,0.171011,33.059,-403.166742,-403.158092,-403.157148,-403.200321,9
107349,CCC12CC(=O)CC1O2,3.147,75.18,-0.2461,-0.0192,0.2269,0.158099,32.486,-423.052438,-423.04383,-423.042886,-423.086091,9
107350,CCC12CC1CC(=N)O2,3.081,80.36,-0.2444,0.0275,0.2719,0.171359,32.935,-403.167138,-403.158584,-403.15764,-403.200466,9
107351,CCC12CC1CC(=O)C2,2.8816,82.3,-0.2387,-0.0154,0.2233,0.182364,33.908,-387.122582,-387.113796,-387.112852,-387.156207,9
107352,CCC12CC1CC(=O)N2,3.8495,79.48,-0.2344,0.0295,0.264,0.171857,33.21,-403.192209,-403.183639,-403.182695,-403.225444,9
107353,CCC12CC1CC(=O)O2,4.1391,75.45,-0.2663,0.0118,0.2782,0.159209,31.967,-423.070065,-423.061693,-423.060749,-423.103208,9
107354,CCC12CC1NC(=O)C2,3.7172,79.06,-0.2357,0.0288,0.2645,0.171951,33.113,-403.190305,-403.181766,-403.180822,-403.223497,9
107355,CCC12CC1NC(=O)N2,4.047,75.39,-0.2316,0.0513,0.2829,0.160666,32.772,-419.248375,-419.239928,-419.238983,-419.281357,9
107356,CCC12CC1NC(=O)O2,4.682,71.82,-0.2505,0.0478,0.2984,0.148001,31.53,-439.127443,-439.11917,-439.118226,-439.160402,9
107357,CCC12CC1OC(=N)C2,3.1096,80.04,-0.2451,0.0264,0.2715,0.171462,32.839,-403.162852,-403.154338,-403.153394,-403.196154,9
107358,CCC12CC1OC(=N)O2,4.1193,73.17,-0.2449,0.0543,0.2992,0.147356,31.308,-439.0933,-439.085072,-439.084127,-439.126334,9
107359,CCC12CC1OC(=O)C2,4.383,74.9,-0.2678,0.0106,0.2784,0.159263,31.893,-423.065665,-423.057318,-423.056374,-423.098809,9
107360,CCC12CC1OC(=O)N2,5.0601,71.68,-0.2504,0.0474,0.2978,0.147995,31.544,-439.124845,-439.11657,-439.115626,-439.15785,9
107361,CCC12CC1OC(=O)O2,5.0841,68.09,-0.2788,0.0389,0.3177,0.135515,30.08,-459.001935,-458.993935,-458.99299,-459.034782,9
107362,CCC12CN1CC(=O)C2,2.1637,78.82,-0.2284,-0.0238,0.2046,0.170533,33.075,-403.158863,-403.150229,-403.149285,-403.192364,9
107363,COC12CC1CC(=O)C2,2.4071,75.49,-0.2415,-0.0193,0.2222,0.158253,32.44,-423.035529,-423.027,-423.026056,-423.068834,9
107364,COC12CC1NC(=O)C2,3.4141,72.39,-0.2411,0.0248,0.2659,0.147705,31.72,-439.102627,-439.094296,-439.093352,-439.135589,9
107365,COC12CC1OC(=N)C2,2.9023,73.29,-0.2484,0.0224,0.2707,0.147227,31.425,-439.074504,-439.066194,-439.06525,-439.107601,9
107366,COC12CC1OC(=O)C2,4.333,68.23,-0.2619,0.0062,0.2681,0.135038,30.473,-458.977073,-458.968933,-458.967989,-459.010014,9
107367,OCC12CC(=O)CC1N2,1.8708,71.38,-0.2512,-0.0289,0.2223,0.147993,31.447,-439.088775,-439.080484,-439.07954,-439.122197,9
107368,OCC12CC(=O)CC1O2,2.8738,67.86,-0.25,-0.0231,0.2269,0.134958,30.944,-458.973324,-458.965063,-458.964119,-459.006753,9
107369,OCC12CC1CC(=N)O2,1.8715,73.04,-0.2539,0.0203,0.2742,0.148168,31.448,-439.087468,-439.079236,-439.078291,-439.120627,9
107370,OCC12CC1CC(=O)C2,2.9214,74.99,-0.2426,-0.0194,0.2232,0.159138,32.486,-423.044231,-423.035761,-423.034816,-423.077595,9
107371,OCC12CC1CC(=O)N2,4.5106,72.62,-0.2352,0.0308,0.266,0.148443,31.853,-439.113117,-439.104781,-439.103836,-439.146187,9
107372,OCC12CC1CC(=O)O2,3.3399,68.17,-0.2736,0.0042,0.2778,0.136037,30.455,-458.990432,-458.982398,-458.981453,-459.023376,9
107373,OCC12CC1NC(=O)C2,4.4217,72.27,-0.2374,0.0285,0.2659,0.148465,31.811,-439.110223,-439.101885,-439.100941,-439.143333,9
107374,OCC12CC1NC(=O)N2,4.4821,68.34,-0.2354,0.0497,0.2851,0.137273,31.451,-455.169738,-455.161541,-455.160597,-455.202566,9
107375,OCC12CC1NC(=O)O2,3.8561,64.6,-0.256,0.0413,0.2973,0.124845,30.007,-475.047439,-475.039504,-475.03856,-475.080215,9
107376,OCC12CC1OC(=N)C2,3.169,72.86,-0.2511,0.022,0.2731,0.148195,31.429,-439.083786,-439.07556,-439.074616,-439.116878,9
107377,OCC12CC1OC(=N)N2,3.587,69.6,-0.228,0.0498,0.2778,0.136667,31.276,-455.136555,-455.128395,-455.127451,-455.169393,9
107378,OCC12CC1OC(=N)O2,3.0937,65.95,-0.2532,0.0472,0.3004,0.124203,29.768,-475.012974,-475.005088,-475.004144,-475.045826,9
107379,OCC12CC1OC(=O)C2,3.9949,67.79,-0.2711,0.0059,0.277,0.136024,30.474,-458.986438,-458.978389,-458.977445,-459.019352,9
107380,OCC12CC1OC(=O)N2,5.4923,64.96,-0.2515,0.0492,0.3007,0.124561,30.193,-475.045006,-475.036958,-475.036013,-475.077872,9
107381,OCC12CC1OC(=O)O2,3.6355,60.96,-0.2828,0.0315,0.3143,0.112333,28.569,-494.921252,-494.913586,-494.912642,-494.953903,9
107382,OCC12CN1CC(=O)C2,2.2181,71.48,-0.2343,-0.0272,0.2071,0.14723,31.714,-439.079227,-439.070854,-439.06991,-439.112582,9
107383,CC1=CC2(CO)CC2C1,1.3985,85.05,-0.2188,0.024,0.2428,0.182471,34.846,-387.092201,-387.083167,-387.082223,-387.125703,9
107384,CC1=CC2(CO)CN2C1,0.9224,81.75,-0.2126,0.0206,0.2332,0.170541,34.02,-403.128924,-403.119934,-403.11899,-403.162571,9
107385,CC1=CC2(CO)NC2C1,0.9848,81.44,-0.221,0.0196,0.2406,0.170927,34.206,-403.133326,-403.124283,-403.123339,-403.166959,9
107386,CC1=CC2(CO)OC2C1,2.2498,77.51,-0.2369,0.0058,0.2427,0.158395,33.208,-423.020161,-423.011404,-423.01046,-423.053635,9
107387,CC1=NC2(CO)CC2O1,2.1504,72.67,-0.2414,0.0153,0.2568,0.147365,31.996,-439.088312,-439.079777,-439.078833,-439.121694,9
107388,CCC12CC1CC(C)=C2,0.261,92.56,-0.2144,0.0289,0.2434,0.205677,36.232,-351.171338,-351.162004,-351.16106,-351.205132,9
107389,CCC12CC1OC(C)=N2,0.9202,80.02,-0.2355,0.0248,0.2603,0.17038,33.635,-403.166627,-403.157724,-403.15678,-403.200195,9
107390,CCC12CC1OC(N)=N2,1.4592,76.57,-0.2166,0.0543,0.2709,0.159972,33.183,-419.221866,-419.213322,-419.212377,-419.254853,9
107391,CCC12NC1CC(C)=C2,1.4291,88.93,-0.2198,0.0238,0.2436,0.194244,35.442,-367.212145,-367.202961,-367.202016,-367.245805,9
107392,CCC12OC1CC(C)=C2,1.8732,84.91,-0.2311,0.0111,0.2423,0.181423,34.802,-387.098496,-387.08937,-387.088426,-387.132219,9
107393,COC12CC1CC(C)=C2,1.0817,85.55,-0.2192,0.0243,0.2435,0.181645,34.705,-387.083796,-387.07473,-387.073785,-387.117268,9
107394,NC1=NC2(CO)CC2O1,3.0629,69.23,-0.225,0.0454,0.2704,0.136978,31.549,-455.1439,-455.135732,-455.134788,-455.176691,9
107395,CC1CC2(CO)CC2O1,0.4882,78.38,-0.2379,0.0769,0.3148,0.182321,34.57,-424.215363,-424.206341,-424.205397,-424.24915,9
107396,CC1CC2CC2(CO)C1,1.4059,84.73,-0.2559,0.0678,0.3237,0.206558,36.172,-388.291573,-388.282176,-388.281232,-388.325617,9
107397,CC1CC2CC2(CO)O1,1.6704,78.17,-0.2389,0.0749,0.3137,0.182419,34.464,-424.219993,-424.211041,-424.210097,-424.253741,9
107398,CC1CC2NC2(CO)C1,2.2948,81.71,-0.2319,0.0593,0.2912,0.195347,35.144,-404.337553,-404.328459,-404.327515,-404.371455,9
107399,CC1CC2OC2(CO)C1,1.5381,77.86,-0.2535,0.0641,0.3176,0.18236,34.59,-424.224351,-424.215254,-424.21431,-424.258101,9
107400,CC1CN2CC2(CO)C1,1.911,80.85,-0.2311,0.0771,0.3083,0.195261,34.897,-404.333044,-404.323996,-404.323052,-404.366802,9
107401,CC1OC2CC2(CO)O1,0.7328,71.23,-0.2479,0.077,0.3249,0.158107,33.07,-460.143341,-460.134623,-460.133679,-460.176762,9
107402,CCC12CC(C)CC1O2,1.7768,84.82,-0.2499,0.0855,0.3353,0.205875,35.825,-388.305272,-388.296012,-388.295068,-388.339101,9
107403,CCC12CC(O)CC1N2,2.6169,81.54,-0.2278,0.0677,0.2955,0.195569,34.938,-404.346943,-404.338033,-404.337089,-404.380289,9
107404,CCC12CC(O)CC1O2,2.8249,77.62,-0.2537,0.0828,0.3365,0.182896,34.012,-424.235163,-424.226488,-424.225544,-424.268385,9
107405,CCC12CC1CC(C)C2,0.268,92.04,-0.2525,0.0813,0.3337,0.229947,37.41,-352.370777,-352.36121,-352.360266,-352.404806,9
107406,CCC12CC1CC(C)O2,1.2643,85.81,-0.2293,0.0826,0.3119,0.205504,36.058,-388.29735,-388.288018,-388.287074,-388.331354,9
107407,CCC12CC1CC(O)C2,1.4134,85.22,-0.2519,0.0741,0.326,0.206584,35.963,-388.299721,-388.290611,-388.289667,-388.333168,9
107408,CCC12CC1OC(C)C2,1.4635,85.6,-0.231,0.0848,0.3157,0.205441,36.034,-388.293494,-388.28414,-388.283196,-388.32756,9
107409,CCC12CC1OC(C)O2,1.0329,78.66,-0.2391,0.0892,0.3283,0.181224,34.636,-424.221376,-424.212279,-424.211335,-424.255126,9
107410,CCC12CN1CC(O)C2,1.3375,81.68,-0.2192,0.0706,0.2898,0.194856,35.116,-404.337922,-404.328936,-404.327992,-404.371317,9
107411,CN1CC2OC2(CO)C1,1.9864,75.79,-0.2031,0.0611,0.2642,0.170125,33.756,-440.254093,-440.245012,-440.244067,-440.287977,9
107412,COC12CC1CC(C)C2,0.9517,85.16,-0.2418,0.0834,0.3252,0.205862,35.933,-388.284721,-388.275376,-388.274432,-388.318556,9
107413,COC12CC1CC(O)C2,1.0634,78.34,-0.2413,0.0733,0.3145,0.182514,34.48,-424.213398,-424.204506,-424.203562,-424.246661,9
107414,COC12CC1OC(C)C2,1.8591,78.91,-0.2347,0.0895,0.3242,0.181324,34.575,-424.206105,-424.197009,-424.196065,-424.239857,9
107415,OCC12CC(O)CC1N2,3.5433,74.08,-0.2356,0.0635,0.2992,0.172608,33.274,-440.269809,-440.261279,-440.260335,-440.302988,9
107416,OCC12CC(O)CC1O2,2.483,70.35,-0.2578,0.0694,0.3272,0.159753,32.506,-460.155989,-460.147668,-460.146724,-460.188931,9
107417,OCC12CC1CC(O)C2,2.4854,77.9,-0.254,0.0704,0.3244,0.183462,34.493,-424.222075,-424.213296,-424.212352,-424.255246,9
107418,OCC12CN1CC(O)C2,2.1414,74.34,-0.2267,0.067,0.2937,0.171601,33.733,-440.258914,-440.250212,-440.249268,-440.292121,9
107419,CCC12CC1CC1CC21,0.295,87.95,-0.237,0.0813,0.3182,0.207554,34.151,-351.143554,-351.135154,-351.13421,-351.176217,9
107420,CCC12CC1CC1OC21,1.8686,81.18,-0.2482,0.0831,0.3313,0.183321,32.555,-387.075097,-387.066924,-387.06598,-387.107636,9
107421,CCC12CC1CN1CC21,1.4904,84.73,-0.2175,0.0794,0.2969,0.195764,33.24,-367.181042,-367.172763,-367.171819,-367.213642,9
107422,CCC12CC1OC1CC21,1.5247,80.81,-0.2279,0.0838,0.3118,0.1831,32.822,-387.059284,-387.051102,-387.050157,-387.091814,9
107423,CCC12CN1CC1NC21,2.1892,81.28,-0.2185,0.0727,0.2911,0.184391,32.407,-383.227174,-383.21908,-383.218136,-383.259619,9
107424,CCC12CN1CC1OC21,1.1885,77.32,-0.2231,0.0688,0.2918,0.171572,31.638,-403.112032,-403.104001,-403.103057,-403.144549,9
107425,CCC12NC1CC1NC21,2.672,81.65,-0.219,0.0711,0.2901,0.184514,32.55,-383.226061,-383.217929,-383.216985,-383.258582,9
107426,CCC12NC1CC1OC21,3.2419,77.97,-0.2333,0.0684,0.3017,0.171717,31.784,-403.112179,-403.104135,-403.103191,-403.144624,9
107427,CCC12NC1CN1CC21,2.4147,81.4,-0.2188,0.0728,0.2915,0.184477,32.329,-383.226707,-383.218603,-383.217659,-383.259238,9
107428,CCC12OC1CC1CC21,1.8554,80.93,-0.25,0.0833,0.3333,0.183449,32.558,-387.078609,-387.070454,-387.069509,-387.111193,9
107429,CCC12OC1CC1NC21,3.1737,77.71,-0.2368,0.0718,0.3085,0.171704,31.862,-403.113635,-403.105553,-403.104608,-403.146221,9
107430,CCC12OC1CC1OC21,3.3028,73.68,-0.257,0.0616,0.3185,0.158891,31.102,-422.997767,-422.989769,-422.988825,-423.030345,9
107431,CCC12OC1CN1CC21,1.4311,77.57,-0.2224,0.0698,0.2923,0.171668,31.629,-403.113562,-403.105531,-403.104587,-403.146104,9
107432,COC12CC1CC1CC21,1.3202,80.97,-0.2337,0.0778,0.3115,0.18341,32.65,-387.056852,-387.048701,-387.047757,-387.089249,9
107433,COC12CC1CC1NC21,1.3365,78.23,-0.2302,0.0716,0.3018,0.172013,31.817,-403.102231,-403.094235,-403.093291,-403.13449,9
107434,COC12CC1CC1OC21,0.7768,74.3,-0.2466,0.0816,0.3282,0.159296,31.03,-422.987177,-422.979286,-422.978341,-423.019373,9
107435,COC12CC1CN1CC21,1.9702,77.91,-0.2219,0.0792,0.301,0.171701,31.723,-403.093541,-403.085522,-403.084578,-403.125852,9
107436,COC12CC1OC1CC21,1.2565,73.92,-0.2245,0.0777,0.3022,0.158829,31.368,-422.971144,-422.963177,-422.962232,-423.0035,9
107437,OCC12CC1CC1CC21,1.2622,81.37,-0.2387,0.0745,0.3131,0.184147,32.837,-387.065049,-387.056886,-387.055942,-387.097505,9
107438,OCC12CC1CC1CN21,2.6986,77.77,-0.2381,0.0782,0.3163,0.17261,31.662,-403.105099,-403.097214,-403.09627,-403.137419,9
107439,OCC12CC1CC1NC21,1.1967,77.82,-0.2356,0.0749,0.3105,0.172989,31.824,-403.112589,-403.104659,-403.103715,-403.144916,9
107440,OCC12CC1CC1OC21,1.9545,73.88,-0.2573,0.0759,0.3332,0.160187,31.076,-422.997587,-422.98974,-422.988796,-423.029888,9
107441,OCC12CC1CN1CC21,1.937,77.94,-0.2181,0.0669,0.285,0.172345,31.919,-403.101227,-403.093164,-403.092219,-403.133735,9
107442,OCC12CC1OC1CC21,1.9973,73.72,-0.2334,0.0597,0.2932,0.15955,31.614,-422.979993,-422.971954,-422.97101,-423.012578,9
107443,OCC12CN1CC1CC21,1.7337,77.12,-0.2254,0.0756,0.301,0.172751,31.671,-403.106352,-403.098442,-403.097498,-403.13879,9
107444,OCC12CN1CC1NC21,1.6314,73.93,-0.2272,0.0712,0.2984,0.16135,30.8,-419.150791,-419.143047,-419.142102,-419.183129,9
107445,OCC12CN1CC1OC21,0.8192,70.02,-0.231,0.0625,0.2935,0.148577,30.013,-439.034831,-439.027185,-439.026241,-439.067121,9
107446,OCC12NC1CC1CC21,2.2613,77.64,-0.23,0.0576,0.2876,0.17315,31.756,-403.113964,-403.106107,-403.105162,-403.146057,9
107447,OCC12NC1CC1NC21,3.4762,74.5,-0.2229,0.0563,0.2792,0.16144,31.043,-419.148622,-419.140855,-419.139911,-419.180693,9
107448,OCC12NC1CC1OC21,2.9286,70.76,-0.245,0.0579,0.3029,0.148466,30.349,-439.033408,-439.025658,-439.024714,-439.065655,9
107449,OCC12NC1CN1CC21,1.9237,74.18,-0.2233,0.0524,0.2757,0.161398,30.839,-419.149447,-419.141708,-419.140763,-419.181487,9
107450,OCC12OC1CC1CC21,2.0541,73.78,-0.2581,0.079,0.3372,0.160482,30.821,-423.002945,-422.995308,-422.994364,-423.034799,9
107451,OCC12OC1CC1NC21,2.6333,70.98,-0.2353,0.0573,0.2927,0.148221,30.59,-439.033451,-439.025573,-439.024629,-439.065917,9
107452,OCC12OC1CC1OC21,2.9532,66.98,-0.2566,0.0486,0.3052,0.135436,29.814,-458.917306,-458.909518,-458.908574,-458.949748,9
107453,OCC12OC1CN1CC21,2.0706,70.84,-0.2224,0.0611,0.2835,0.14786,30.516,-439.032112,-439.024111,-439.023166,-439.064778,9
107454,CC1(C)CC2CC12CO,1.3691,85.08,-0.2472,0.0708,0.3179,0.204862,37.728,-388.26636,-388.256719,-388.255775,-388.300211,9
107455,CC1(C)CC2NC12CO,1.2033,81.77,-0.2203,0.0567,0.277,0.193027,37.339,-404.306006,-404.296219,-404.295275,-404.34019,9
107456,CC1(C)CC2OC12CO,2.03,77.8,-0.2562,0.0753,0.3315,0.18065,36.167,-424.195007,-424.185642,-424.184697,-424.228499,9
107457,CC1(C)CN2CC12CO,2.5897,81.2,-0.2351,0.0707,0.3058,0.193738,36.393,-404.306046,-404.296775,-404.295831,-404.339354,9
107458,CC1(C)OC2CC12CO,1.1962,77.9,-0.2331,0.0669,0.3,0.180276,36.571,-424.188513,-424.178943,-424.177999,-424.222529,9
107459,CC1(O)CC2CC12CO,2.4515,78.12,-0.241,0.0611,0.3021,0.181503,36.285,-424.194533,-424.185271,-424.184327,-424.227965,9
107460,CC1(O)CC2NC12CO,2.1519,74.7,-0.2272,0.0604,0.2876,0.169914,35.6,-440.234461,-440.225269,-440.224325,-440.268022,9
107461,CC1(O)CC2OC12CO,3.1165,70.8,-0.2506,0.0553,0.3059,0.156967,35.003,-460.119658,-460.11052,-460.109576,-460.153125,9
107462,CC1(O)CN2CC12CO,3.6611,74.48,-0.2334,0.0603,0.2937,0.169706,35.515,-440.233789,-440.224619,-440.223675,-440.267096,9
107463,CCC12CC1CC2(C)C,0.349,92.34,-0.2413,0.0862,0.3275,0.228162,39.104,-352.342278,-352.332365,-352.331421,-352.376389,9
107464,CCC12CC1CC2(C)O,1.0592,85.5,-0.2373,0.0713,0.3086,0.204047,38.238,-388.272809,-388.262976,-388.262032,-388.306925,9
107465,CCC12CC1OC2(C)C,1.7254,84.89,-0.2258,0.0727,0.2985,0.20346,38.022,-388.266674,-388.256827,-388.255883,-388.300774,9
107466,CCC12CN1CC2(C)C,1.6105,88.54,-0.2238,0.081,0.3048,0.216497,38.282,-368.382168,-368.372339,-368.371395,-368.416214,9
107467,CCC12CN1CC2(C)O,2.5411,81.71,-0.224,0.0654,0.2894,0.19248,37.337,-404.309305,-404.299595,-404.298651,-404.343273,9
107468,CCC12NC1CC2(C)O,0.6628,82.11,-0.2217,0.0739,0.2956,0.192609,37.532,-404.314281,-404.304551,-404.303607,-404.348286,9
107469,CCC12OC1CC2(C)C,1.7467,84.95,-0.2424,0.0721,0.3145,0.203616,37.892,-388.272459,-388.26263,-388.261686,-388.306539,9
107470,CCC12OC1CC2(C)O,1.6452,78.22,-0.2459,0.0698,0.3157,0.179752,36.885,-424.199958,-424.190279,-424.189335,-424.234038,9
107471,COC12CC1CC2(C)C,0.9725,85.79,-0.2191,0.0906,0.3097,0.20389,37.692,-388.256335,-388.246573,-388.245629,-388.290399,9
107472,COC12CC1CC2(C)O,1.9508,78.75,-0.2349,0.0688,0.3037,0.179908,36.705,-424.183286,-424.173654,-424.17271,-424.217347,9
107473,COC12CC1OC2(C)C,2.0128,78.26,-0.2278,0.0747,0.3025,0.179245,36.62,-424.179486,-424.169758,-424.168814,-424.213533,9
107474,CCC12CC1CC21CC1,0.2969,89.57,-0.2353,0.0873,0.3226,0.205575,35.673,-351.118143,-351.1091,-351.108156,-351.15154,9
107475,CCC12CC1CC21CO1,1.568,82.53,-0.2461,0.0887,0.3348,0.181803,33.916,-387.045408,-387.036673,-387.035729,-387.078643,9
107476,CCC12CC1OC21CC1,1.7299,82.38,-0.2215,0.0791,0.3006,0.181123,34.397,-387.033918,-387.025069,-387.024124,-387.067299,9
107477,CCC12CN1CC21CC1,1.5447,85.72,-0.2216,0.0838,0.3054,0.194043,34.745,-367.15745,-367.148557,-367.147613,-367.190756,9
107478,CCC12CN1CC21CN1,2.2025,82.2,-0.2211,0.065,0.2861,0.182862,33.821,-383.198827,-383.190097,-383.189152,-383.232014,9
107479,CCC12CN1CC21CO1,2.2364,78.84,-0.2327,0.081,0.3137,0.170152,33.042,-403.083209,-403.074609,-403.073665,-403.11637,9
107480,CCC12NC1CC21CC1,1.7382,86.25,-0.218,0.0789,0.2969,0.194238,34.897,-367.156581,-367.147666,-367.146721,-367.189923,9
107481,CCC12NC1CC21CN1,2.4526,82.58,-0.2248,0.0639,0.2887,0.182996,34.015,-383.197906,-383.18913,-383.188186,-383.231175,9
107482,CCC12NC1CC21CO1,1.4441,79.08,-0.2289,0.0763,0.3052,0.170397,33.192,-403.083628,-403.075025,-403.074081,-403.116727,9
107483,CCC12OC1CC21CC1,1.8426,82.25,-0.2418,0.0809,0.3226,0.18135,34.267,-387.04299,-387.034115,-387.033171,-387.076431,9
107484,CCC12OC1CC21CN1,1.6007,78.65,-0.2399,0.0592,0.299,0.17015,33.355,-403.08375,-403.075032,-403.074088,-403.11709,9
107485,CCC12OC1CC21CO1,0.3777,75.12,-0.249,0.0762,0.3251,0.157549,32.528,-422.968546,-422.959996,-422.959051,-423.001716,9
107486,COC12CC1CC21CC1,1.2076,82.83,-0.2321,0.0934,0.3255,0.181746,34.043,-387.032394,-387.02361,-387.022666,-387.065554,9
107487,COC12CC1CC21CN1,1.0926,79.14,-0.2298,0.0786,0.3085,0.17071,33.068,-403.07411,-403.065514,-403.06457,-403.107098,9
107488,COC12CC1CC21CO1,1.0615,75.9,-0.2366,0.0837,0.3203,0.157922,32.346,-422.958219,-422.949741,-422.948797,-422.991157,9
107489,COC12CC1OC21CC1,1.2733,75.69,-0.2237,0.0742,0.2979,0.157261,32.788,-422.945957,-422.937385,-422.936441,-422.978983,9
107490,OCC12CC1CC21CC1,1.4171,83.14,-0.2372,0.0707,0.3079,0.182249,34.29,-387.039328,-387.030552,-387.029608,-387.072525,9
107491,OCC12CC1CC21CN1,2.1665,79.1,-0.2285,0.0685,0.297,0.171698,33.03,-403.084911,-403.076535,-403.07559,-403.117576,9
107492,OCC12CC1CC21CO1,2.8845,75.44,-0.2532,0.0804,0.3336,0.159132,32.002,-422.969483,-422.961325,-422.960381,-423.002,9
107493,OCC12CC1OC21CC1,1.3505,75.32,-0.2305,0.0637,0.2942,0.157831,33.052,-422.955239,-422.94665,-422.945706,-422.988318,9
107494,OCC12CN1CC21CC1,1.6798,78.6,-0.2302,0.0766,0.3067,0.171063,33.094,-403.080984,-403.072486,-403.071542,-403.114094,9
107495,OCC12CN1CC21CN1,2.087,75.24,-0.2261,0.0682,0.2943,0.160043,32.097,-419.123558,-419.115313,-419.114369,-419.156274,9
107496,OCC12CN1CC21CO1,3.9436,71.85,-0.2411,0.0693,0.3104,0.14726,31.233,-439.005114,-438.997062,-438.996118,-439.03756,9
107497,OCC12NC1CC21CC1,2.3318,79.16,-0.2212,0.0572,0.2784,0.171271,33.313,-403.078973,-403.070454,-403.06951,-403.111927,9
107498,OCC12NC1CC21CN1,2.4337,75.94,-0.2323,0.0583,0.2906,0.160196,32.292,-419.121846,-419.113587,-419.112642,-419.154453,9
107499,OCC12NC1CC21CO1,1.228,71.86,-0.2316,0.0533,0.2849,0.147221,31.727,-439.004496,-438.996177,-438.995233,-439.037443,9
107500,OCC12OC1CC21CC1,1.5801,75.76,-0.2457,0.058,0.3037,0.157968,32.915,-422.962338,-422.953734,-422.95279,-422.995514,9
107501,OCC12OC1CC21CN1,1.4895,71.8,-0.2392,0.0502,0.2894,0.147286,31.704,-439.006331,-438.998085,-438.997141,-439.039073,9
107502,OCC12OC1CC21CO1,1.8538,68.0,-0.2569,0.0606,0.3175,0.13461,30.759,-458.889405,-458.881358,-458.880414,-458.921984,9
107503,CCC12CC1OC2=NC,1.9728,82.69,-0.2469,0.0261,0.2729,0.169545,34.361,-403.123069,-403.113628,-403.112684,-403.15772,9
107504,CN=C1OC2CC12CO,2.1558,75.63,-0.2535,0.0158,0.2693,0.146698,32.524,-439.044423,-439.035462,-439.034518,-439.07858,9
107505,CNC12CC1OC2=NC,1.2372,79.42,-0.2277,0.0237,0.2514,0.158296,33.772,-419.159563,-419.150219,-419.149275,-419.19406,9
107506,COC12CC1NC2=NC,2.269,80.04,-0.224,0.0199,0.2439,0.158091,33.683,-419.152449,-419.14318,-419.142235,-419.186732,9
107507,COC12CC1OC2=NC,1.6483,75.97,-0.2456,0.0199,0.2655,0.14539,32.899,-439.031501,-439.022275,-439.021331,-439.065967,9
107508,CCC12CC1CC2C#C,0.8448,88.44,-0.2495,0.0496,0.2991,0.181344,35.645,-349.900809,-349.891516,-349.890572,-349.934821,9
107509,CCC12CC1CC2C#N,4.2395,83.1,-0.2699,0.0296,0.2994,0.171155,33.506,-366.00976,-366.000824,-365.99988,-366.043659,9
107510,CCC12CC1NC2C#N,4.9739,79.5,-0.2332,0.0157,0.2489,0.159472,32.987,-382.038816,-382.029978,-382.029033,-382.072666,9
107511,CCC12CC1OC2C#C,2.0126,81.02,-0.2348,0.02,0.2548,0.156973,34.175,-385.81317,-385.804098,-385.803154,-385.847135,9
107512,CCC12CC1OC2C#N,4.5516,75.75,-0.2576,-0.0016,0.256,0.146657,32.127,-401.918673,-401.909948,-401.909004,-401.952494,9
107513,CCC12CN1CC2C#N,2.6677,79.35,-0.2542,0.0191,0.2733,0.159533,32.607,-382.047113,-382.038314,-382.037369,-382.080991,9
107514,CCC12NC1CC2C#C,2.2009,85.25,-0.2259,0.0512,0.2771,0.16979,34.959,-365.939263,-365.930075,-365.929131,-365.973219,9
107515,CCC12NC1CC2C#N,5.494,79.91,-0.2431,0.0311,0.2742,0.159662,32.788,-382.048209,-382.039409,-382.038465,-382.081965,9
107516,CCC12OC1CC2C#C,1.9718,81.42,-0.2444,0.0452,0.2896,0.15699,34.265,-385.8255,-385.816384,-385.81544,-385.859499,9
107517,CCC12OC1CC2C#N,5.0383,76.18,-0.2692,0.0244,0.2936,0.146769,32.129,-401.933561,-401.924819,-401.923875,-401.967369,9
107518,CNC12CC1NC2C#N,4.769,76.85,-0.229,0.0152,0.2442,0.14821,32.44,-398.076753,-398.068031,-398.067087,-398.110354,9
107519,CNC12CC1OC2C#N,4.3183,73.11,-0.2374,-0.002,0.2354,0.13537,31.595,-417.956271,-417.947671,-417.946727,-417.989792,9
107520,COC12CC1CC2C#C,0.488,81.64,-0.241,0.0459,0.2869,0.157331,34.135,-385.814253,-385.805181,-385.804236,-385.84812,9
107521,COC12CC1CC2C#N,3.2102,76.44,-0.2644,0.0257,0.2901,0.147047,32.039,-401.922887,-401.91417,-401.913225,-401.95659,9
107522,COC12CC1NC2C#C,1.0194,78.19,-0.2213,0.0316,0.253,0.145699,33.563,-401.844051,-401.835086,-401.834142,-401.87782,9
107523,COC12CC1NC2C#N,3.9382,72.98,-0.2403,0.0112,0.2515,0.135395,31.506,-417.951232,-417.942617,-417.941673,-417.984856,9
107524,COC12CC1OC2C#C,2.2095,74.39,-0.2357,0.0151,0.2508,0.132903,32.699,-421.724568,-421.715725,-421.714781,-421.758274,9
107525,COC12CC1OC2C#N,3.7707,69.26,-0.2591,-0.0067,0.2524,0.122526,30.679,-437.829679,-437.821176,-437.820232,-437.863249,9
107526,OCC12CC1CC2C#C,1.7528,81.28,-0.2501,0.0472,0.2973,0.158045,34.261,-385.821637,-385.812595,-385.811651,-385.855577,9
107527,OCC12CC1CC2C#N,4.5199,75.99,-0.2693,0.028,0.2973,0.148007,32.018,-401.93018,-401.921576,-401.920631,-401.963819,9
107528,OCC12CC1NC2C#N,5.0092,72.48,-0.239,0.0137,0.2527,0.136218,31.542,-417.959008,-417.950469,-417.949525,-417.99268,9
107529,OCC12CC1OC2C#C,1.7111,74.01,-0.2427,0.0169,0.2596,0.133742,32.744,-421.73335,-421.724567,-421.723623,-421.767113,9
107530,OCC12CC1OC2C#N,4.5129,68.78,-0.2641,-0.0042,0.2599,0.123396,30.685,-437.838377,-437.829957,-437.829013,-437.872,9
107531,OCC12CN1CC2C#C,1.3507,77.43,-0.2423,0.0382,0.2805,0.146462,33.34,-401.858473,-401.849569,-401.848625,-401.892422,9
107532,OCC12CN1CC2C#N,2.7191,72.32,-0.2626,0.0178,0.2805,0.136216,31.202,-417.965972,-417.957454,-417.956509,-417.999732,9
107533,OCC12NC1CC2C#C,2.1998,78.1,-0.2383,0.0484,0.2867,0.14647,33.558,-401.859066,-401.850131,-401.849186,-401.892931,9
107534,OCC12NC1CC2C#N,5.5871,72.86,-0.2544,0.0292,0.2836,0.136401,31.321,-417.967562,-417.959074,-417.95813,-418.001108,9
107535,OCC12OC1CC2C#C,2.0988,74.23,-0.2504,0.0434,0.2938,0.133675,32.811,-421.745109,-421.736269,-421.735325,-421.779092,9
107536,OCC12OC1CC2C#N,5.238,69.08,-0.2806,0.0234,0.3039,0.123612,30.579,-437.852779,-437.84438,-437.843436,-437.886413,9
107537,CCC12CC1CC2C=O,2.9127,83.11,-0.236,-0.0224,0.2135,0.181334,34.521,-387.076692,-387.067366,-387.066422,-387.111603,9
107538,CCC12CC1CN2C=O,4.2221,81.21,-0.2332,0.0235,0.2568,0.170527,33.353,-403.142176,-403.133189,-403.132245,-403.176235,9
107539,CCC12CC1OC2C=O,2.4935,75.4,-0.2479,-0.0382,0.2097,0.157,33.055,-422.991253,-422.982224,-422.98128,-423.025524,9
107540,CCC12CN1CC2C=O,1.5306,79.25,-0.2363,-0.0319,0.2044,0.169856,33.541,-403.11467,-403.105506,-403.104562,-403.149606,9
107541,CCC12NC1CC2C=O,3.9129,79.82,-0.2235,-0.0178,0.2056,0.169956,33.781,-403.118148,-403.108972,-403.108028,-403.152746,9
107542,CCC12OC1CC2C=O,3.1767,76.12,-0.2396,-0.0243,0.2153,0.157099,33.107,-423.003917,-422.994819,-422.993874,-423.038463,9
107543,COC12CC1CC2C=O,1.7016,76.0,-0.243,-0.0257,0.2173,0.157146,32.946,-422.991323,-422.982249,-422.981305,-423.025581,9
107544,COC12CC1NC2C=O,1.8612,72.44,-0.2294,-0.0316,0.1978,0.14567,32.404,-439.023118,-439.014171,-439.013227,-439.057433,9
107545,COC12CC1OC2C=O,3.3962,69.67,-0.2458,-0.0334,0.2125,0.132856,31.439,-458.901239,-458.89248,-458.891536,-458.935141,9
107546,OCC12CC1CC2C=O,4.0105,75.63,-0.2486,-0.0399,0.2087,0.158446,32.522,-423.001413,-422.992749,-422.991805,-423.034909,9
107547,OCC12CC1CN2C=O,4.9861,74.4,-0.2317,0.0273,0.259,0.147126,32.029,-439.062618,-439.053849,-439.052905,-439.096484,9
107548,OCC12CC1OC2C=O,3.2612,68.8,-0.2502,-0.0303,0.2199,0.133798,31.445,-458.910986,-458.902282,-458.901338,-458.945034,9
107549,OCC12CN1CC2C=O,2.271,72.26,-0.2414,-0.032,0.2093,0.146265,32.252,-439.035064,-439.026069,-439.025125,-439.069693,9
107550,OCC12NC1CC2C=O,4.1601,72.29,-0.2385,-0.0365,0.202,0.147084,31.65,-439.041726,-439.033257,-439.032312,-439.074995,9
107551,OCC12OC1CC2C=O,3.4099,68.59,-0.2465,-0.0211,0.2254,0.133814,31.466,-458.92441,-458.915691,-458.914746,-458.95853,9
107552,CC1=CCC2CC12CO,1.3593,84.17,-0.2211,0.0283,0.2494,0.182702,34.694,-387.093459,-387.084504,-387.08356,-387.126705,9
107553,CC1=CCC2NC12CO,2.6139,80.79,-0.22,0.0265,0.2465,0.17109,34.038,-403.132959,-403.124016,-403.123072,-403.166257,9
107554,CC1=CCC2OC12CO,1.803,76.62,-0.2362,0.0094,0.2455,0.158569,33.099,-423.019364,-423.010656,-423.009712,-423.0526,9
107555,CC1=CCN2CC12CO,1.6426,80.57,-0.2181,0.0195,0.2376,0.170854,33.868,-403.129997,-403.121125,-403.120181,-403.163299,9
107556,CCC12CC1CC=C2C,0.2701,91.0,-0.2162,0.0316,0.2477,0.205797,36.161,-351.17078,-351.161484,-351.16054,-351.204347,9
107557,CCC12NC1CC=C2C,1.5824,87.55,-0.2226,0.0263,0.249,0.194446,35.353,-367.211069,-367.201917,-367.200973,-367.244514,9
107558,CCC12OC1CC=C2C,1.785,83.5,-0.2313,0.0138,0.2451,0.181477,34.771,-387.096844,-387.087725,-387.086781,-387.130378,9
107559,CCC12OC1CN=C2N,2.2395,76.07,-0.229,0.0186,0.2476,0.16,33.097,-419.21155,-419.202968,-419.202024,-419.244495,9
107560,COC12CC1CC=C2C,1.0093,84.08,-0.2219,0.0253,0.2472,0.18182,34.616,-387.085004,-387.075954,-387.075009,-387.118314,9
107561,NC1=NCC2OC12CO,1.7264,69.4,-0.2253,0.0193,0.2445,0.137187,31.342,-455.136668,-455.128603,-455.127659,-455.168998,9
107562,CCC12CC1CC=CC2,0.2428,90.26,-0.2332,0.0327,0.2659,0.207434,34.736,-351.168662,-351.159928,-351.158984,-351.201763,9
107563,CCC12CC1CN=CO2,2.146,79.39,-0.2411,0.0302,0.2712,0.171912,32.29,-403.155055,-403.146617,-403.145673,-403.18815,9
107564,CCC12CC1OC=NC2,2.1454,78.51,-0.2412,0.0291,0.2703,0.172075,32.217,-403.150202,-403.141782,-403.140837,-403.183379,9
107565,CCC12CC=CCC1O2,1.6947,83.33,-0.2408,0.0292,0.27,0.183024,33.366,-387.100586,-387.091957,-387.091013,-387.133854,9
107566,COC12CC1CC=CC2,1.1836,83.35,-0.2363,0.0278,0.2641,0.183251,33.268,-387.083495,-387.074982,-387.074038,-387.116403,9
107567,COC12CC1OC=NC2,1.5826,71.68,-0.2353,0.0235,0.2588,0.14797,30.719,-439.062901,-439.054726,-439.053782,-439.095841,9
107568,OCC12CC1CC=CC2,1.491,83.65,-0.2334,0.0328,0.2661,0.183865,33.498,-387.090247,-387.081684,-387.08074,-387.123259,9
107569,OCC12CC1CN=CO2,0.9359,72.05,-0.2509,0.0227,0.2736,0.148778,30.763,-439.076111,-439.068019,-439.067075,-439.108971,9
107570,OCC12CC1OC=NC2,2.9157,71.94,-0.2432,0.0293,0.2725,0.148642,30.888,-439.070992,-439.062792,-439.061848,-439.10398,9
107571,OCC12CC=CCC1N2,2.347,79.36,-0.2413,0.0172,0.2585,0.173164,32.198,-403.139072,-403.130834,-403.12989,-403.171964,9
107572,OCC12CC=CCC1O2,1.8505,75.93,-0.2445,0.0251,0.2696,0.159973,31.749,-423.023042,-423.0148,-423.013856,-423.056063,9
107573,OCC12CN1CC=CC2,1.7118,79.71,-0.2265,0.0213,0.2478,0.172023,32.69,-403.126131,-403.117725,-403.11678,-403.159103,9
107574,CCC12CC1CCC2=O,2.912,82.36,-0.233,-0.0079,0.2251,0.183269,33.666,-387.125462,-387.116752,-387.115808,-387.158681,9
107575,CCC12CC1CNC2=O,3.5971,79.15,-0.2359,0.0321,0.268,0.1725,32.947,-403.193393,-403.184782,-403.183838,-403.226537,9
107576,CCC12CC1COC2=N,2.9221,80.21,-0.2515,0.0279,0.2795,0.172294,32.545,-403.167227,-403.158775,-403.157831,-403.200172,9
107577,CCC12CC1COC2=O,4.2192,75.01,-0.2597,0.0123,0.2719,0.160099,31.603,-423.069499,-423.061158,-423.060213,-423.102452,9
107578,CCC12CC1OCC2=O,2.0414,75.26,-0.2357,-0.0216,0.2141,0.158709,32.343,-423.036815,-423.02823,-423.027286,-423.070096,9
107579,CCC12CN1CCC2=O,2.0577,78.98,-0.2384,-0.0218,0.2166,0.171234,32.932,-403.160206,-403.151575,-403.150631,-403.193468,9
107580,CCC12NC1CCC2=O,3.0716,78.82,-0.2278,-0.0146,0.2133,0.171671,32.98,-403.166053,-403.157431,-403.156487,-403.199257,9
107581,CCC12NC1CNC2=O,3.8809,75.75,-0.2296,0.0264,0.256,0.160986,32.223,-419.232347,-419.22388,-419.222936,-419.265323,9
107582,CCC12NC1COC2=N,3.4083,76.84,-0.2448,0.0204,0.2652,0.160723,31.814,-419.206274,-419.197948,-419.197004,-419.239123,9
107583,CCC12NC1COC2=O,4.846,71.64,-0.2475,0.0045,0.252,0.148543,30.872,-439.107288,-439.09909,-439.098146,-439.140092,9
107584,CCC12OC1CCC2=O,2.6482,75.08,-0.2377,-0.0269,0.2109,0.158828,32.295,-423.050297,-423.041709,-423.040765,-423.083653,9
107585,CCC12OC1CNC2=O,3.72,72.03,-0.2399,0.0119,0.2518,0.148148,31.562,-439.115928,-439.107523,-439.106579,-439.148945,9
107586,CCC12OC1COC2=N,3.0095,73.18,-0.262,0.0065,0.2685,0.147886,31.124,-439.090104,-439.081841,-439.080897,-439.123015,9
107587,CCC12OC1COC2=O,4.0626,68.01,-0.2602,-0.0101,0.2501,0.135689,30.199,-458.99006,-458.981924,-458.98098,-459.02292,9
107588,CNC12CC1COC2=N,2.1829,76.89,-0.2222,0.025,0.2472,0.161086,31.947,-419.20351,-419.195156,-419.194212,-419.236326,9
107589,CNC12CC1COC2=O,3.4073,71.71,-0.2271,0.0094,0.2365,0.14893,30.988,-439.105296,-439.097067,-439.096123,-439.138076,9
107590,CNC12CC1NCC2=O,1.628,75.53,-0.1984,-0.0148,0.1836,0.160588,32.549,-419.194206,-419.185657,-419.184713,-419.227282,9
107591,CNC12CC1OCC2=O,1.2603,72.13,-0.2148,-0.024,0.1908,0.147438,31.769,-439.07241,-439.06392,-439.062976,-439.105548,9
107592,COC12CC1CCC2=O,2.7507,75.74,-0.2282,-0.014,0.2142,0.15912,32.216,-423.035588,-423.027107,-423.026163,-423.068559,9
107593,COC12CC1CNC2=O,3.2875,72.46,-0.2303,0.0269,0.2571,0.148399,31.493,-439.103426,-439.095053,-439.094109,-439.136292,9
107594,COC12CC1COC2=N,2.4956,73.58,-0.251,0.0226,0.2736,0.148106,31.121,-439.077002,-439.068772,-439.067828,-439.10972,9
107595,COC12CC1COC2=O,3.7509,68.39,-0.2509,0.006,0.2569,0.135981,30.149,-458.978747,-458.970646,-458.969702,-459.011423,9
107596,COC12CC1NCC2=O,1.8088,72.1,-0.2114,-0.019,0.1925,0.147608,31.727,-439.067855,-439.059425,-439.05848,-439.100832,9
107597,COC12CC1OCC2=O,2.0251,68.71,-0.2326,-0.0284,0.2042,0.134432,30.961,-458.945474,-458.93709,-458.936146,-458.97854,9
107598,OCC12CC1CCC2=O,3.7446,75.2,-0.2476,-0.0213,0.2263,0.16046,31.712,-423.04968,-423.041512,-423.040567,-423.082354,9
107599,OCC12CC1CNC2=O,4.8675,71.98,-0.2514,0.0204,0.2718,0.149853,30.844,-439.118543,-439.110551,-439.109607,-439.150987,9
107600,OCC12CC1COC2=N,3.8144,73.14,-0.2537,0.0163,0.27,0.149618,30.438,-439.093327,-439.08548,-439.084536,-439.125643,9
107601,OCC12CC1COC2=O,4.4605,67.92,-0.266,0.0005,0.2665,0.13737,29.607,-458.993266,-458.985493,-458.984549,-459.025607,9
107602,OCC12CC1NCC2=O,3.1571,71.57,-0.2227,-0.0254,0.1973,0.14898,31.217,-439.082206,-439.074088,-439.073144,-439.114893,9
107603,OCC12CC1OCC2=O,2.1217,68.24,-0.2485,-0.0345,0.214,0.135857,30.429,-458.95999,-458.951927,-458.950983,-458.992744,9
107604,OCC12CN1CCC2=O,3.2668,71.85,-0.2473,-0.0346,0.2127,0.148501,30.968,-439.083091,-439.075027,-439.074082,-439.115718,9
107605,OCC12NC1CCC2=O,3.6104,71.65,-0.2406,-0.0277,0.2129,0.148739,31.092,-439.089133,-439.081016,-439.080071,-439.12188,9
107606,OCC12NC1CNC2=O,4.8632,68.59,-0.2428,0.0143,0.2571,0.138264,30.111,-455.1566,-455.148742,-455.147798,-455.188952,9
107607,OCC12NC1COC2=N,3.9284,69.79,-0.2542,0.0094,0.2636,0.138004,29.7,-455.131419,-455.123698,-455.122754,-455.163663,9
107608,OCC12NC1COC2=O,4.6196,64.54,-0.2471,0.0044,0.2515,0.125187,29.549,-475.02924,-475.021224,-475.02028,-475.061963,9
107609,OCC12OC1CCC2=O,2.6442,67.77,-0.247,-0.0391,0.2079,0.135956,30.458,-458.971406,-458.963341,-458.962396,-459.004183,9
107610,OCC12OC1CNC2=O,5.2734,64.92,-0.2517,-0.0014,0.2503,0.125356,29.497,-475.038146,-475.030362,-475.029418,-475.070438,9
107611,OCC12OC1COC2=N,4.3084,66.16,-0.2601,-0.0058,0.2543,0.125092,29.066,-475.013137,-475.005494,-475.00455,-475.045321,9
107612,OCC12OC1COC2=O,4.6693,60.96,-0.2681,-0.0228,0.2454,0.112786,28.286,-494.910774,-494.903195,-494.902251,-494.942985,9
107613,CC1CCC2CC12CO,1.4967,85.2,-0.2598,0.0726,0.3324,0.206694,36.034,-388.295659,-388.286442,-388.285498,-388.329189,9
107614,CC1CCC2NC12CO,2.4559,81.56,-0.2235,0.0646,0.2881,0.195486,35.233,-404.34179,-404.332662,-404.331718,-404.375239,9
107615,CC1CCC2OC12CO,1.9152,77.37,-0.2552,0.072,0.3272,0.182906,34.298,-424.228041,-424.219124,-424.21818,-424.26155,9
107616,CC1CCN2CC12CO,2.8283,80.99,-0.2361,0.0776,0.3137,0.195711,34.512,-404.338168,-404.329402,-404.328458,-404.371208,9
107617,CC1COC2CC12CO,1.884,77.72,-0.2272,0.0685,0.2957,0.182543,34.582,-424.21064,-424.201602,-424.200658,-424.244126,9
107618,CC1OCC2CC12CO,2.6623,78.54,-0.2466,0.0668,0.3134,0.182576,34.465,-424.219642,-424.210637,-424.209693,-424.25306,9
107619,CC1OCC2NC12CO,4.065,75.44,-0.2371,0.0563,0.2934,0.171041,33.674,-440.259204,-440.2503,-440.249356,-440.292664,9
107620,CC1OCC2OC12CO,2.0196,70.97,-0.2542,0.0639,0.3182,0.158615,32.758,-460.146578,-460.137865,-460.13692,-460.179989,9
107621,CCC12CC1CCC2C,0.2101,91.61,-0.2524,0.0808,0.3331,0.230132,37.347,-352.373909,-352.364447,-352.363503,-352.407731,9
107622,CCC12CC1CCC2O,1.4415,84.57,-0.2482,0.074,0.3222,0.206625,36.168,-388.300522,-388.291296,-388.290352,-388.334079,9
107623,CCC12CC1COC2C,1.524,84.91,-0.2452,0.082,0.3272,0.206021,35.796,-388.297739,-388.288477,-388.287533,-388.331472,9
107624,CCC12CC1OCC2C,1.4974,84.26,-0.2234,0.0766,0.2999,0.205866,35.957,-388.288358,-388.279026,-388.278082,-388.322302,9
107625,CCC12CC1OCC2O,1.3186,77.09,-0.2316,0.0654,0.2971,0.182445,34.689,-424.214074,-424.205059,-424.204115,-424.247548,9
107626,CCC12CN1CCC2O,2.1322,81.46,-0.2268,0.0644,0.2912,0.194754,35.338,-404.335564,-404.326409,-404.325465,-404.369252,9
107627,CCC12NC1CCC2O,2.1231,81.08,-0.2325,0.0683,0.3008,0.195515,35.113,-404.346292,-404.337263,-404.336319,-404.379853,9
107628,CCC12NC1COC2C,2.9186,81.77,-0.2333,0.0725,0.3057,0.194569,35.0,-404.338703,-404.329541,-404.328597,-404.372466,9
107629,CCC12OC1CCC2C,1.796,84.38,-0.2497,0.0804,0.3302,0.205976,35.864,-388.305685,-388.296397,-388.295453,-388.339513,9
107630,CCC12OC1CCC2O,1.6948,77.35,-0.247,0.0736,0.3205,0.18264,34.509,-424.231109,-424.222118,-424.221174,-424.264768,9
107631,CCC12OC1COC2C,2.2018,78.15,-0.25,0.0753,0.3253,0.181768,34.291,-424.223666,-424.214575,-424.21363,-424.257506,9
107632,COC12CC1CCC2C,1.2299,84.78,-0.2362,0.0825,0.3187,0.206047,35.833,-388.288122,-388.278855,-388.277911,-388.321821,9
107633,COC12CC1CCC2O,1.5648,77.76,-0.2368,0.0699,0.3067,0.182649,34.654,-424.213531,-424.204561,-424.203616,-424.246811,9
107634,COC12CC1COC2C,1.2657,78.43,-0.2476,0.0849,0.3325,0.181841,34.364,-424.209577,-424.200487,-424.199543,-424.243224,9
107635,COC12CC1OCC2C,2.1538,77.5,-0.2246,0.0766,0.3012,0.181695,34.535,-424.200884,-424.19174,-424.190796,-424.234601,9
107636,COC12CC1OCC2O,1.7917,70.32,-0.2318,0.0601,0.2918,0.158375,33.215,-460.125552,-460.116776,-460.115832,-460.158769,9
107637,OCC12CC1CCC2O,3.2304,77.8,-0.2472,0.0596,0.3069,0.183798,34.328,-424.223488,-424.214774,-424.213829,-424.256501,9
107638,OCC12CC1OCC2O,2.2908,70.42,-0.2373,0.0483,0.2856,0.159483,32.981,-460.135434,-460.126842,-460.125898,-460.168519,9
107639,OCC12CN1CCC2O,3.7702,74.18,-0.2341,0.0501,0.2843,0.171998,33.533,-440.258005,-440.249393,-440.248449,-440.291025,9
107640,OCC12NC1CCC2O,2.4986,73.88,-0.2432,0.0689,0.3121,0.172928,33.04,-440.270286,-440.261867,-440.260923,-440.30315,9
107641,OCC12OC1CCC2O,3.131,70.16,-0.2531,0.0621,0.3152,0.159864,32.556,-460.153173,-460.144748,-460.143804,-460.186091,9
107642,CCC12CC1CCC=C2,0.2968,91.3,-0.2267,0.0245,0.2512,0.20747,34.855,-351.165379,-351.156547,-351.155603,-351.198701,9
107643,CCC12CC1COC=N2,1.9045,79.91,-0.2304,0.0199,0.2503,0.171994,32.283,-403.154937,-403.146498,-403.145554,-403.187961,9
107644,CCC12CC1OCC=C2,1.331,84.29,-0.2316,0.0146,0.2461,0.183004,33.504,-387.080778,-387.072145,-387.071201,-387.113956,9
107645,CCC12NC1CCC=C2,1.5886,87.69,-0.2303,0.0197,0.25,0.196009,34.075,-367.207872,-367.199167,-367.198222,-367.241165,9
107646,CCC12OC1CCC=C2,1.913,83.82,-0.2401,0.0076,0.2478,0.183166,33.46,-387.094022,-387.085343,-387.084399,-387.127398,9
107647,COC12CC1CCC=C2,0.8523,84.53,-0.231,0.0166,0.2476,0.183166,33.434,-387.078442,-387.069806,-387.068861,-387.111601,9
107648,COC12CC1OCC=C2,1.5685,77.54,-0.2358,0.0073,0.2431,0.158693,32.096,-422.992818,-422.984379,-422.983435,-423.025797,9
107649,OCC12CC1CCC=C2,1.6762,83.9,-0.234,0.016,0.2499,0.184127,33.546,-387.086689,-387.078078,-387.077134,-387.119933,9
107650,OCC12CC1COC=N2,2.8717,72.59,-0.2434,0.0096,0.253,0.149176,30.47,-439.078533,-439.070562,-439.069618,-439.111166,9
107651,OCC12CC1OCC=C2,2.113,77.33,-0.233,0.0163,0.2493,0.159607,32.161,-423.001568,-422.993166,-422.992222,-423.034543,9
107652,OCC12CN1CCC=C2,0.8374,80.73,-0.2164,0.0189,0.2353,0.17202,32.754,-403.122047,-403.113547,-403.112603,-403.155147,9
107653,OCC12NC1CCC=C2,1.2759,80.35,-0.2304,0.0136,0.244,0.172639,32.869,-403.13051,-403.121941,-403.120996,-403.163723,9
107654,OCC12OC1CCC=C2,2.2821,76.46,-0.2458,0.0035,0.2492,0.160122,31.82,-423.016882,-423.008588,-423.007643,-423.049995,9
107655,CCC12CC1CCCC2,0.1802,92.07,-0.2517,0.0827,0.3344,0.231463,36.202,-352.3723,-352.363275,-352.362331,-352.405638,9
107656,CCC12CC1CCCO2,1.199,85.17,-0.2211,0.0807,0.3018,0.207026,34.966,-388.290641,-388.281777,-388.280833,-388.32391,9
107657,CCC12CC1CCOC2,1.3261,85.19,-0.2428,0.0838,0.3266,0.207546,34.579,-388.291081,-388.282278,-388.281334,-388.32435,9
107658,CCC12CC1COCC2,1.2394,85.06,-0.2438,0.0795,0.3233,0.207478,34.592,-388.289112,-388.280327,-388.279383,-388.322322,9
107659,CCC12CC1COCO2,1.544,77.88,-0.2357,0.0751,0.3108,0.183311,33.149,-424.212903,-424.204355,-424.203411,-424.245986,9
107660,CCC12CC1OCCC2,1.4494,85.19,-0.235,0.0847,0.3197,0.207101,34.843,-388.289492,-388.280663,-388.279719,-388.322695,9
107661,CCC12CC1OCCO2,0.4695,78.46,-0.226,0.0807,0.3067,0.182454,33.65,-424.205851,-424.197137,-424.196193,-424.239118,9
107662,CCC12CC1OCOC2,1.9528,77.83,-0.2459,0.0826,0.3284,0.183551,32.997,-424.213863,-424.20535,-424.204405,-424.246886,9
107663,CCC12CCCCC1O2,1.6576,84.98,-0.253,0.0832,0.3361,0.207171,34.812,-388.306962,-388.29804,-388.297096,-388.340507,9
107664,CCC12CCOCC1N2,0.7349,81.58,-0.2402,0.0726,0.3128,0.196078,33.762,-404.334088,-404.325421,-404.324477,-404.367302,9
107665,CCC12CCOCC1O2,1.3181,78.06,-0.249,0.0795,0.3285,0.183187,33.203,-424.222251,-424.213596,-424.212652,-424.255591,9
107666,CCC12CN1CCOC2,0.4326,81.95,-0.2177,0.0854,0.3031,0.195593,33.766,-404.325411,-404.31672,-404.315776,-404.358678,9
107667,CCC12COCCC1N2,1.7621,81.57,-0.2352,0.0829,0.3181,0.196433,33.647,-404.337221,-404.328562,-404.327618,-404.370475,9
107668,CCC12COCCC1O2,2.4071,78.16,-0.2514,0.0813,0.3327,0.183205,33.158,-424.220813,-424.21217,-424.211226,-424.25417,9
107669,COC12CC1CCCC2,1.0078,85.32,-0.2403,0.0845,0.3249,0.207302,34.754,-388.287746,-388.278935,-388.277991,-388.32088,9
107670,COC12CC1CCOC2,0.523,78.42,-0.2364,0.0857,0.322,0.183356,33.165,-424.204629,-424.196007,-424.195062,-424.23778,9
107671,COC12CC1COCC2,1.8464,78.36,-0.2455,0.0817,0.3272,0.183297,33.134,-424.203862,-424.195292,-424.194348,-424.236879,9
107672,COC12CC1OCCC2,1.9461,78.48,-0.2369,0.0877,0.3246,0.182966,33.377,-424.204016,-424.195403,-424.194459,-424.237039,9
107673,COC12CC1OCOC2,1.7768,71.13,-0.2463,0.0855,0.3318,0.15931,31.6,-460.126497,-460.11816,-460.117215,-460.159414,9
107674,OCC12CC1CCCC2,1.3203,85.13,-0.2567,0.0749,0.3316,0.207953,34.942,-388.293553,-388.284707,-388.283763,-388.326813,9
107675,OCC12CC1CCCO2,2.7023,77.75,-0.2326,0.0769,0.3095,0.184009,33.368,-424.213109,-424.204612,-424.203668,-424.246124,9
107676,OCC12CC1CCOC2,1.8788,77.88,-0.2479,0.0739,0.3218,0.18438,33.111,-424.213905,-424.205429,-424.204485,-424.246898,9
107677,OCC12CC1COCC2,1.6156,78.15,-0.2446,0.07,0.3146,0.184018,33.302,-424.210166,-424.201581,-424.200637,-424.243271,9
107678,OCC12CC1COCO2,1.8979,70.56,-0.2463,0.0718,0.3181,0.160247,31.577,-460.134825,-460.126629,-460.125685,-460.167681,9
107679,OCC12CC1OCCC2,0.6298,77.91,-0.241,0.0737,0.3147,0.183856,33.427,-424.211926,-424.203389,-424.202445,-424.244945,9
107680,OCC12CC1OCCO2,1.8821,71.15,-0.2357,0.0708,0.3065,0.1594,32.062,-460.127491,-460.119121,-460.118177,-460.160585,9
107681,OCC12CC1OCOC2,1.0575,70.65,-0.2516,0.0675,0.3191,0.160318,31.557,-460.136015,-460.127807,-460.126863,-460.16883,9
107682,OCC12CCCCC1N2,2.542,80.99,-0.2387,0.0708,0.3096,0.197229,33.668,-404.342309,-404.333801,-404.332857,-404.375373,9
107683,OCC12CCCCC1O2,1.9848,77.56,-0.2552,0.0777,0.3329,0.18412,33.196,-424.229631,-424.221112,-424.220168,-424.262829,9
107684,OCC12CCOCC1N2,1.3352,74.17,-0.2481,0.0655,0.3137,0.1731,32.102,-440.257509,-440.24923,-440.248286,-440.290469,9
107685,OCC12CCOCC1O2,0.9435,70.76,-0.2542,0.0698,0.3241,0.160078,31.621,-460.14437,-460.136102,-460.135158,-460.177392,9
107686,OCC12CN1CCCC2,1.913,81.37,-0.2193,0.0731,0.2925,0.19613,34.103,-404.329496,-404.320824,-404.31988,-404.362672,9
107687,OCC12CN1CCOC2,1.1269,74.56,-0.2245,0.0673,0.2918,0.172373,32.367,-440.247044,-440.238649,-440.237705,-440.280066,9
107688,OCC12COCCC1N2,2.4839,74.11,-0.2452,0.0785,0.3237,0.17349,31.93,-440.260981,-440.252735,-440.251791,-440.293934,9
107689,OCC12COCCC1O2,2.5759,70.82,-0.2556,0.0734,0.329,0.16014,31.547,-460.143029,-460.134774,-460.13383,-460.176067,9
107690,CC12CC3(CO)C1CC23,1.1938,83.84,-0.2613,0.0743,0.3356,0.181811,33.971,-387.017469,-387.008742,-387.007798,-387.050572,9
107691,CC12CC3(CO)C1OC23,1.3111,75.65,-0.2316,0.0684,0.2999,0.157662,32.745,-422.93204,-422.923493,-422.922548,-422.965073,9
107692,CC12NC3(CO)C1NC23,1.9051,76.02,-0.2294,0.0624,0.2918,0.159495,32.201,-419.092033,-419.08373,-419.082785,-419.124774,9
107693,CC12NC3(CO)C1OC23,2.7194,72.16,-0.2389,0.0523,0.2912,0.146393,31.778,-438.96897,-438.960684,-438.95974,-439.00176,9
107694,CC12OC3(CO)C1CC23,2.2478,75.64,-0.2352,0.0762,0.3113,0.157836,32.601,-422.940409,-422.931998,-422.931054,-422.97324,9
107695,CC12OC3(CO)C1NC23,1.0116,72.09,-0.2362,0.057,0.2932,0.146311,31.899,-438.972423,-438.964105,-438.963161,-439.005255,9
107696,CC12OC3(CO)C1OC23,1.7625,68.38,-0.2429,0.049,0.292,0.133179,31.443,-458.848616,-458.84033,-458.839386,-458.881473,9
107697,CCC12CC3(C)C1CC23,0.0601,90.63,-0.2716,0.0943,0.3659,0.205305,35.242,-351.0983,-351.089388,-351.088444,-351.131486,9
107698,CCC12CC3(C)C1CN23,1.5229,87.03,-0.2226,0.0933,0.3159,0.193486,34.626,-367.134144,-367.125284,-367.12434,-367.16734,9
107699,CCC12CC3(C)C1OC23,1.7951,82.92,-0.2269,0.0817,0.3086,0.180996,34.043,-387.012734,-387.003949,-387.003005,-387.045922,9
107700,CCC12CC3(O)C1CC23,1.4204,82.94,-0.251,0.0817,0.3326,0.181993,33.951,-387.024653,-387.016084,-387.01514,-387.057487,9
107701,CCC12CC3(O)C1NC23,1.9956,79.24,-0.2196,0.0746,0.2941,0.17066,33.217,-403.059481,-403.051004,-403.050059,-403.092306,9
107702,CCC12CC3(O)C1OC23,2.8226,75.29,-0.2275,0.0719,0.2994,0.157451,32.832,-422.936029,-422.927539,-422.926595,-422.968943,9
107703,CCC12NC3(C)C1NC23,1.4331,83.2,-0.2186,0.0735,0.292,0.182498,33.865,-383.170884,-383.162179,-383.161235,-383.204012,9
107704,CCC12NC3(C)C1OC23,1.4174,79.26,-0.2312,0.062,0.2932,0.169461,33.395,-403.04849,-403.039823,-403.038879,-403.081631,9
107705,CCC12OC3(C)C1CC23,1.4684,82.94,-0.2235,0.0953,0.3188,0.180846,34.202,-387.02,-387.011183,-387.010239,-387.053229,9
107706,CCC12OC3(C)C1NC23,1.2254,79.41,-0.231,0.0713,0.3023,0.16936,33.486,-403.052488,-403.04377,-403.042826,-403.0857,9
107707,CCC12OC3(C)C1OC23,0.3103,75.62,-0.238,0.0627,0.3007,0.156261,33.008,-422.929271,-422.920591,-422.919647,-422.96251,9
107708,COC12CC3(C)C1CC23,1.1734,83.62,-0.243,0.0981,0.3411,0.181544,33.624,-387.015608,-387.006944,-387.006,-387.048612,9
107709,COC12CC3(C)C1NC23,1.4712,79.85,-0.2241,0.0829,0.307,0.170182,32.933,-403.050084,-403.041545,-403.040601,-403.083026,9
107710,COC12CC3(C)C1OC23,2.5806,76.0,-0.2266,0.0801,0.3067,0.157176,32.403,-422.926845,-422.91833,-422.917386,-422.95987,9
107711,COC12CC3(O)C1CC23,1.1869,75.93,-0.2456,0.075,0.3206,0.158146,32.372,-422.938998,-422.930669,-422.929725,-422.971671,9
107712,COC12CC3(O)C1NC23,2.3879,72.24,-0.2204,0.0677,0.2881,0.146704,31.649,-438.971022,-438.962782,-438.961838,-439.003741,9
107713,COC12CC3(O)C1OC23,3.1213,68.36,-0.2257,0.0663,0.292,0.133533,31.256,-458.847347,-458.839111,-458.838167,-458.880109,9
107714,OCC12CC3(O)C1CC23,2.3482,76.21,-0.2522,0.0718,0.324,0.158472,32.689,-422.94388,-422.935485,-422.934541,-422.976656,9
107715,OCC12CC3(O)C1NC23,3.5604,71.94,-0.2369,0.0657,0.3025,0.147723,31.348,-438.982706,-438.974678,-438.973733,-439.015465,9
107716,OCC12CC3(O)C1OC23,1.8138,68.15,-0.2329,0.0649,0.2978,0.134095,31.539,-458.855528,-458.847272,-458.846328,-458.888292,9
107717,CC12CC3(CO)C(O1)C23,2.3598,75.13,-0.2276,0.0638,0.2913,0.157799,32.859,-422.958497,-422.949938,-422.948994,-422.99164,9
107718,CC12CC3C1C3(CO)C2,1.7096,82.65,-0.2429,0.0723,0.3152,0.182282,34.083,-387.041879,-387.033178,-387.032234,-387.074987,9
107719,CC12CC3C1C3(CO)O2,2.2158,75.22,-0.2328,0.0708,0.3037,0.158011,32.71,-422.963734,-422.955282,-422.954338,-422.996754,9
107720,CC12CC3N1C3(CO)C2,2.1757,78.67,-0.2448,0.0841,0.3289,0.171217,32.843,-403.099337,-403.090957,-403.090012,-403.132063,9
107721,CC12CN3C1C3(CO)C2,2.554,78.74,-0.2382,0.0783,0.3165,0.170997,32.889,-403.084181,-403.07575,-403.074806,-403.117129,9
107722,CCC12CC3(C)CC1C23,0.2788,89.98,-0.2363,0.0939,0.3303,0.205583,35.413,-351.121771,-351.112846,-351.111902,-351.15497,9
107723,CCC12CC3(C)CC1N23,1.5152,86.05,-0.2344,0.0901,0.3245,0.194202,34.498,-367.176538,-367.167741,-367.166797,-367.209647,9
107724,CCC12CC3(C)CN1C23,1.7013,86.17,-0.2279,0.0849,0.3129,0.193985,34.523,-367.162492,-367.153686,-367.152741,-367.195664,9
107725,CCC12CC3(C)OC1C23,1.7069,82.42,-0.2214,0.0829,0.3043,0.181147,34.176,-387.03898,-387.030209,-387.029265,-387.07218,9
107726,CCC12CC3(O)CC1C23,1.0846,82.38,-0.2333,0.0777,0.311,0.181838,34.354,-387.04654,-387.037794,-387.03685,-387.079665,9
107727,CCC12CC3(O)CN1C23,2.0387,78.65,-0.2247,0.0683,0.293,0.170067,33.539,-403.086683,-403.077964,-403.07702,-403.119989,9
107728,CCC12OC3(C)CC1C23,1.4201,82.58,-0.2225,0.0898,0.3123,0.18116,34.196,-387.043782,-387.035019,-387.034075,-387.076957,9
107729,COC12CC3(C)CC1C23,0.888,82.96,-0.2332,0.092,0.3252,0.181649,33.868,-387.033893,-387.025228,-387.024284,-387.066836,9
107730,COC12CC3(C)OC1C23,0.8545,75.35,-0.2142,0.0823,0.2965,0.15718,32.65,-422.950251,-422.941726,-422.940781,-422.983236,9
107731,COC12CC3(O)CC1C23,2.1173,75.42,-0.238,0.0742,0.3123,0.157855,32.824,-422.958171,-422.949695,-422.948751,-422.991008,9
107732,OCC12CC3(O)CC1C23,2.0578,75.53,-0.2316,0.069,0.3005,0.158317,33.101,-422.965857,-422.957294,-422.95635,-422.998839,9
107733,OCC12CC3(O)CN1C23,2.1903,71.35,-0.2413,0.0611,0.3023,0.147523,31.621,-439.009958,-439.00188,-439.000935,-439.042591,9
107734,CCC12CC3=CCC1C23,1.099,89.67,-0.2042,-0.0273,0.1768,0.182825,32.339,-349.860348,-349.852301,-349.851357,-349.892736,9
107735,CCC12CC3=CCN1C23,0.9364,85.66,-0.2067,-0.0421,0.1647,0.170735,31.769,-365.893292,-365.88527,-365.884326,-365.925829,9
107736,CCC12OC3=NCC1C23,3.8241,77.18,-0.214,-0.0507,0.1634,0.145939,30.885,-401.818093,-401.810152,-401.809208,-401.850484,9
107737,COC12CC3=CCC1C23,1.537,82.76,-0.2084,-0.0327,0.1758,0.158834,30.831,-385.774996,-385.767178,-385.766234,-385.807177,9
107738,OCC12CC3=CCC1C23,2.179,82.78,-0.2031,-0.0266,0.1765,0.159379,31.053,-385.779516,-385.771664,-385.77072,-385.811709,9
107739,OCC12CC3=CCN1C23,1.0701,78.46,-0.2138,-0.0483,0.1656,0.147798,30.114,-401.814558,-401.806914,-401.80597,-401.846894,9
107740,OCC12CC3=NCC1N23,1.973,73.41,-0.239,-0.0463,0.1927,0.136978,28.684,-417.899338,-417.892081,-417.891137,-417.930979,9
107741,OCC12NC3=NCC1C23,3.6373,74.33,-0.2236,-0.0537,0.1699,0.13576,29.765,-417.85559,-417.848012,-417.847068,-417.88754,9
107742,OCC12OC3=NCC1C23,2.9883,70.06,-0.2215,-0.0591,0.1623,0.122642,29.417,-437.737243,-437.729603,-437.728658,-437.769519,9
107743,CC12C3CC1(CO)CC23,1.7109,82.63,-0.2317,0.0688,0.3006,0.182418,33.971,-387.040632,-387.031852,-387.030907,-387.073854,9
107744,CC12C3CC1(CO)CN23,3.1025,78.81,-0.2263,0.0673,0.2936,0.1707,33.172,-403.083347,-403.074707,-403.073763,-403.116366,9
107745,CC12C3CC1(CO)OC23,2.4914,74.72,-0.231,0.0631,0.294,0.158502,32.402,-422.959891,-422.951467,-422.950523,-422.992866,9
107746,CCC12CC3C(C1)C23C,0.4908,89.47,-0.231,0.0826,0.3137,0.205889,35.261,-351.121417,-351.112452,-351.111508,-351.154668,9
107747,CCC12CC3C(C1)C23O,1.2792,81.9,-0.2298,0.0682,0.298,0.182359,34.032,-387.0407,-387.032083,-387.031139,-387.073688,9
107748,CCC12CC3C(O1)C23C,1.7296,82.1,-0.2222,0.0795,0.3017,0.181559,33.993,-387.039556,-387.030748,-387.029804,-387.072846,9
107749,CCC12CC3C(O1)C23O,2.4361,74.8,-0.2297,0.0648,0.2945,0.158039,32.738,-422.958797,-422.950363,-422.949419,-422.991762,9
107750,CCC12CC3N(C1)C23C,1.9223,85.49,-0.2261,0.0746,0.3007,0.194168,34.447,-367.162388,-367.153492,-367.152548,-367.195737,9
107751,COC12CC3C(C1)C23C,0.561,82.71,-0.2257,0.0887,0.3143,0.181938,33.714,-387.037707,-387.028946,-387.028002,-387.070914,9
107752,COC12CC3C(C1)C23O,1.5935,75.11,-0.2258,0.0733,0.2991,0.158423,32.477,-422.955634,-422.947255,-422.94631,-422.988458,9
107753,COC12CC3N(C1)C23C,1.7849,78.9,-0.2204,0.0779,0.2983,0.170199,32.906,-403.077811,-403.069141,-403.068196,-403.111021,9
107754,OCC12CC3C(C1)C23O,1.864,75.15,-0.233,0.065,0.2981,0.158934,32.712,-422.959879,-422.951475,-422.950531,-422.992774,9
107755,OCC12CC3C(O1)C23O,1.9793,67.38,-0.233,0.056,0.289,0.135048,31.078,-458.879158,-458.871137,-458.870193,-458.911793,9
107756,CCC12CC3C(C1)C3C2,0.0304,87.22,-0.2594,0.0821,0.3415,0.208806,32.59,-351.178954,-351.171133,-351.170188,-351.211077,9
107757,CCC12CC3C(C1)C3O2,1.2378,80.03,-0.2283,0.0836,0.3119,0.184792,31.15,-387.10091,-387.093378,-387.092434,-387.132651,9
107758,CCC12CC3C(C1)N3C2,1.7954,83.4,-0.2309,0.077,0.3079,0.197406,31.578,-367.218741,-367.21108,-367.210136,-367.250659,9
107759,CCC12CC3C(O1)C3O2,1.4282,72.69,-0.2375,0.0835,0.3211,0.160542,29.684,-423.025913,-423.018597,-423.017653,-423.057614,9
107760,COC12CC3C(C1)C3C2,1.0903,80.37,-0.2422,0.0875,0.3297,0.185063,30.962,-387.092724,-387.085198,-387.084254,-387.124557,9
107761,COC12CC3C(C1)C3O2,1.4728,73.13,-0.2323,0.0908,0.3231,0.160981,29.513,-423.018599,-423.011315,-423.01037,-423.050219,9
107762,COC12CC3C(C1)N3C2,1.3754,76.59,-0.2252,0.0812,0.3064,0.173397,30.064,-403.131022,-403.123571,-403.122627,-403.162956,9
107763,OCC12CC3C(C1)C3C2,1.2763,80.4,-0.2547,0.0751,0.3298,0.185468,31.251,-387.100672,-387.093116,-387.092171,-387.132396,9
107764,OCC12CC3C(C1)C3O2,2.1752,72.69,-0.2384,0.0809,0.3192,0.161705,29.533,-423.023926,-423.0168,-423.015855,-423.055285,9
107765,OCC12CC3C(C1)N3C2,2.8665,76.66,-0.2298,0.0692,0.299,0.173973,30.256,-403.140431,-403.133009,-403.132064,-403.172104,9
107766,OCC12CC3C(O1)C3O2,2.1184,65.88,-0.237,0.0692,0.3062,0.13668,28.519,-458.939181,-458.931948,-458.931003,-458.970942,9
107767,CCC12CC3C(C13)C2=O,3.2489,78.7,-0.2313,0.0107,0.242,0.159318,31.299,-385.869107,-385.861061,-385.860117,-385.901665,9
107768,CCC12CC3C(N13)C2=O,2.72,75.46,-0.2438,-0.0118,0.232,0.147791,30.332,-401.917179,-401.909232,-401.908288,-401.949762,9
107769,CCC12CC3C1N3C2=O,4.1593,74.49,-0.243,0.0044,0.2474,0.147583,30.428,-401.914311,-401.90636,-401.905416,-401.946893,9
107770,CCC12CN3C(C13)C2=O,2.3388,74.89,-0.2322,-0.0071,0.2251,0.14751,30.408,-401.902657,-401.894715,-401.893771,-401.935214,9
107771,CCC12OC3C(C13)C2=O,3.1803,71.48,-0.2268,-0.0024,0.2244,0.134699,30.088,-421.780678,-421.772803,-421.771858,-421.813216,9
107772,CNC12CN3C(C13)C2=O,2.2336,72.53,-0.2299,-0.0075,0.2224,0.135777,30.226,-417.941561,-417.933574,-417.93263,-417.974216,9
107773,COC12CC3C(C13)C2=O,2.8376,71.9,-0.2216,0.0045,0.2262,0.135234,29.836,-421.780863,-421.773013,-421.772069,-421.813315,9
107774,COC12CC3C1N3C2=N,2.2696,73.09,-0.2367,0.0165,0.2532,0.135863,29.742,-417.928186,-417.920369,-417.919425,-417.960575,9
107775,COC12CC3C1N3C2=O,3.7458,67.83,-0.233,-0.0021,0.2309,0.123476,28.956,-437.825638,-437.81788,-437.816936,-437.858147,9
107776,COC12CN3C(C13)C2=O,1.6778,68.36,-0.2223,-0.0136,0.2087,0.123412,28.945,-437.813751,-437.805994,-437.80505,-437.84623,9
107777,OCC12CC3C(C13)C2=O,3.8797,71.54,-0.2442,-0.0014,0.2427,0.136527,29.369,-421.791267,-421.783745,-421.7828,-421.823302,9
107778,OCC12CC3C(N13)C2=O,2.9121,68.35,-0.2555,-0.0232,0.2323,0.124894,28.497,-437.837661,-437.830208,-437.829264,-437.869733,9
107779,OCC12CC3C1N3C2=O,3.6767,67.37,-0.2529,-0.0063,0.2466,0.124677,28.629,-437.835077,-437.827596,-437.826652,-437.867204,9
107780,OCC12CN3C(C13)C2=O,2.4002,67.78,-0.2442,-0.0192,0.225,0.124709,28.509,-437.823892,-437.816474,-437.81553,-437.855903,9
107781,OCC12NC3C(C13)C2=O,3.0067,68.02,-0.2267,0.0031,0.2298,0.124113,29.565,-437.818044,-437.81015,-437.809205,-437.850876,9
107782,OCC12OC3C(C13)C2=O,4.3269,64.27,-0.2377,-0.0146,0.2231,0.111661,28.288,-457.699278,-457.69189,-457.690946,-457.731304,9
107783,CC1C2C3CC1(CO)C23,1.5709,81.78,-0.2412,0.0663,0.3075,0.182655,33.674,-387.036697,-387.028127,-387.027183,-387.069574,9
107784,CC1C2C3CC1(CO)N23,1.0768,77.75,-0.2399,0.0547,0.2946,0.171177,32.742,-403.088664,-403.08013,-403.079186,-403.121725,9
107785,CC1C2C3N2CC13CO,2.8326,77.8,-0.2309,0.0583,0.2892,0.170974,32.782,-403.07419,-403.065703,-403.064759,-403.107126,9
107786,CC1C2C3OC1(CO)C23,2.1328,73.81,-0.2338,0.0608,0.2946,0.158647,32.088,-422.957559,-422.949344,-422.9484,-422.990173,9
107787,CC1N2C3CC1(CO)C23,2.7087,77.87,-0.2292,0.0594,0.2887,0.170854,32.848,-403.076794,-403.068288,-403.067344,-403.109744,9
107788,CCC12CC3C(C13)C2C,0.2975,88.5,-0.241,0.0798,0.3208,0.205902,35.08,-351.116113,-351.107268,-351.106324,-351.149272,9
107789,CCC12CC3C(C13)C2O,1.5542,81.04,-0.2481,0.0738,0.322,0.182708,33.705,-387.047526,-387.039013,-387.038069,-387.080318,9
107790,CCC12CC3C(C1C)N23,1.6934,84.59,-0.2375,0.0684,0.3059,0.194581,34.061,-367.169128,-367.160404,-367.159459,-367.202268,9
107791,CCC12CC3C(C1O)N23,1.6542,77.29,-0.2495,0.0589,0.3084,0.171249,32.751,-403.097699,-403.089273,-403.088329,-403.130535,9
107792,CCC12CC3C1N3C2C,1.8328,84.56,-0.229,0.0731,0.3021,0.194308,34.156,-367.156688,-367.147992,-367.147048,-367.189728,9
107793,CCC12CN3C(C13)C2C,1.992,84.48,-0.2303,0.0709,0.3013,0.194265,34.174,-367.15386,-367.145099,-367.144155,-367.187082,9
107794,CCC12CN3C(C13)C2O,1.1439,77.11,-0.2379,0.0644,0.3023,0.170982,32.813,-403.084114,-403.075705,-403.074761,-403.116894,9
107795,CCC12OC3C(C13)C2C,1.4907,81.1,-0.2263,0.0745,0.3008,0.181667,33.706,-387.03603,-387.027423,-387.026479,-387.069014,9
107796,CCC12OC3C(C13)C2O,1.9901,73.65,-0.236,0.0713,0.3073,0.158994,31.788,-422.968768,-422.960742,-422.959798,-423.001137,9
107797,COC12CC3C(C13)C2C,0.8312,81.55,-0.2311,0.0821,0.3132,0.181972,33.518,-387.031869,-387.023257,-387.022313,-387.064954,9
107798,COC12CC3C(C13)C2O,0.9865,74.51,-0.2264,0.0603,0.2866,0.158512,32.269,-422.960863,-422.95247,-422.951525,-422.993783,9
107799,COC12CC3C1N3C2C,1.9874,77.78,-0.2229,0.0752,0.2981,0.170283,32.633,-403.071804,-403.063297,-403.062352,-403.104844,9
107800,COC12CN3C(C13)C2C,2.0193,77.72,-0.2234,0.0719,0.2953,0.170269,32.628,-403.06878,-403.06022,-403.059275,-403.102081,9
107801,COC12CN3C(C13)C2O,0.8086,70.32,-0.226,0.0617,0.2877,0.146903,31.333,-438.998228,-438.989985,-438.98904,-439.031068,9
107802,OCC12CC3C(C13)C2O,2.5362,73.85,-0.2552,0.0626,0.3177,0.159922,31.896,-422.969383,-422.961385,-422.960441,-423.001646,9
107803,OCC12CC3C(C1O)N23,1.5689,70.36,-0.25,0.0415,0.2916,0.148116,31.187,-439.017241,-439.009155,-439.008211,-439.049856,9
107804,OCC12CN3C(C13)C2O,1.2552,69.97,-0.2449,0.0524,0.2974,0.148107,31.048,-439.005288,-438.997366,-438.996422,-439.037571,9
107805,OCC12OC3C(C13)C2O,3.2198,66.49,-0.244,0.0586,0.3027,0.13585,30.11,-458.887928,-458.880304,-458.87936,-458.919881,9
107806,CCC12CC3C(C=C1)C23,0.4205,86.03,-0.2175,0.021,0.2385,0.183881,31.95,-349.932354,-349.924601,-349.923656,-349.964249,9
107807,CCC12CC3C(C=C1)N23,1.5404,82.15,-0.2114,0.006,0.2174,0.17221,31.112,-365.979394,-365.971708,-365.970764,-366.011322,9
107808,CCC12CN3C(C=C1)C23,1.6895,82.32,-0.2243,0.0049,0.2293,0.172169,31.126,-365.96943,-365.961773,-365.960829,-366.001302,9
107809,CCC12OC3C(C=C1)C23,1.3525,79.01,-0.2229,0.0051,0.228,0.159362,30.812,-385.85245,-385.844857,-385.843913,-385.884271,9
107810,COC12CC3C(C=C1)C23,0.9189,79.13,-0.2249,0.0163,0.2412,0.159867,30.401,-385.847113,-385.839609,-385.838665,-385.878823,9
107811,COC12CN3C(C=C1)C23,1.8987,75.51,-0.2245,-0.0006,0.224,0.148095,29.608,-401.883002,-401.875577,-401.874633,-401.914722,9
107812,OCC12CC3C(C=C1)C23,1.5659,79.15,-0.2169,0.0227,0.2396,0.160486,30.594,-385.853236,-385.845711,-385.844766,-385.884992,9
107813,OCC12CC3C(C=C1)N23,0.6985,75.12,-0.2127,0.0075,0.2202,0.148857,29.744,-401.899759,-401.8923,-401.891355,-401.931578,9
107814,OCC12CC3C1N3C=N2,1.7529,70.67,-0.2525,-0.0149,0.2376,0.137739,28.237,-417.958137,-417.951097,-417.950153,-417.989528,9
107815,OCC12CN3C(C=C1)C23,2.4382,75.5,-0.2243,0.0065,0.2308,0.148759,29.768,-401.890155,-401.88272,-401.881776,-401.921919,9
107816,OCC12OC3C(C=C1)C23,2.291,71.54,-0.2295,-0.0013,0.2282,0.136383,29.109,-421.774258,-421.767091,-421.766147,-421.805714,9
107817,CCC12CC3C(CC1)C23,0.2308,87.89,-0.248,0.0858,0.3338,0.208104,33.218,-351.147864,-351.139769,-351.138825,-351.180088,9
107818,CCC12CC3C(CO1)C23,1.4056,81.04,-0.2344,0.0889,0.3233,0.18376,31.853,-387.072277,-387.06436,-387.063416,-387.104453,9
107819,CCC12CC3C(OC1)C23,1.722,80.52,-0.2241,0.0812,0.3054,0.183922,31.708,-387.06502,-387.057148,-387.056204,-387.097176,9
107820,CCC12CC3C1N3CC2,1.5492,84.26,-0.2322,0.0821,0.3143,0.196296,32.312,-367.186293,-367.17833,-367.177386,-367.218466,9
107821,CCC12CCC3C(O1)C23,1.5272,80.65,-0.2206,0.0844,0.3049,0.18374,31.931,-387.069622,-387.061698,-387.060754,-387.10183,9
107822,CCC12CN3C(CC1)C23,1.8666,84.05,-0.2199,0.0779,0.2978,0.196395,32.377,-367.185079,-367.177088,-367.176143,-367.217291,9
107823,CCC12CN3C(CO1)C23,0.7358,77.17,-0.2303,0.0814,0.3117,0.172114,30.964,-403.107464,-403.099687,-403.098743,-403.139564,9
107824,CCC12COC3C(O1)C23,2.1922,73.46,-0.2146,0.0741,0.2887,0.159535,30.361,-422.981694,-422.974036,-422.973092,-423.013749,9
107825,COC12CC3C(CC1)C23,0.8678,81.03,-0.2373,0.0901,0.3274,0.18412,31.7,-387.063385,-387.055531,-387.054587,-387.095421,9
107826,COC12CC3C(OC1)C23,1.2161,73.77,-0.2296,0.0841,0.3138,0.159879,30.209,-422.978432,-422.97079,-422.969846,-423.010413,9
107827,COC12CC3C1N3CC2,2.0002,77.43,-0.2336,0.084,0.3177,0.172318,30.789,-403.100804,-403.09309,-403.092146,-403.132767,9
107828,COC12CN3C(CC1)C23,2.1715,77.25,-0.2181,0.079,0.2972,0.172366,30.878,-403.099641,-403.091882,-403.090938,-403.131668,9
107829,OCC12CC3C(CC1)C23,1.4553,81.04,-0.249,0.0741,0.3231,0.184653,31.917,-387.068824,-387.06093,-387.059986,-387.10097,9
107830,OCC12CC3C(CC1)N23,0.6065,77.18,-0.2305,0.0688,0.2992,0.173092,31.059,-403.116634,-403.108825,-403.107881,-403.148801,9
107831,OCC12CC3C(CO1)C23,2.5268,73.73,-0.2454,0.085,0.3304,0.160896,30.148,-422.99452,-422.987032,-422.986088,-423.02635,9
107832,OCC12CC3C(OC1)C23,2.857,73.76,-0.2239,0.066,0.2899,0.160481,30.39,-422.985685,-422.978024,-422.97708,-423.017743,9
107833,OCC12CC3C1N3CC2,2.1281,77.51,-0.2334,0.0697,0.3031,0.172848,31.003,-403.106977,-403.099221,-403.098277,-403.139063,9
107834,OCC12CCC3C(O1)C23,2.3297,73.23,-0.2296,0.0707,0.3003,0.160785,30.229,-422.991831,-422.984337,-422.983393,-423.023665,9
107835,OCC12CN3C(CC1)C23,2.3367,77.24,-0.2205,0.0673,0.2878,0.172969,31.054,-403.10589,-403.098116,-403.097172,-403.137994,9
107836,OCC12CN3C(CO1)C23,1.8765,69.94,-0.237,0.076,0.313,0.149225,29.279,-439.028959,-439.021608,-439.020663,-439.060698,9
107837,OCC12COC3C(O1)C23,2.4644,66.17,-0.2225,0.0579,0.2803,0.136459,28.724,-458.903252,-458.895983,-458.895038,-458.935025,9
107838,CCC12CC3C(C1)OC23,1.6399,81.02,-0.2341,0.0812,0.3152,0.184133,31.106,-387.05556,-387.047937,-387.046993,-387.087593,9
107839,CCC12CC3C(CC13)C2,0.0878,88.73,-0.2642,0.0879,0.3521,0.208283,32.444,-351.133841,-351.126031,-351.125087,-351.165939,9
107840,CCC12CC3C(CC13)O2,1.352,81.8,-0.2372,0.0876,0.3249,0.183857,31.276,-387.059142,-387.051487,-387.050543,-387.091146,9
107841,CCC12CC3CC1C3O2,1.4217,81.25,-0.2358,0.0866,0.3224,0.184165,31.145,-387.060388,-387.05277,-387.051826,-387.092379,9
107842,CCC12CC3NC1C3O2,1.622,77.71,-0.2289,0.0774,0.3063,0.172701,30.424,-403.101608,-403.09409,-403.093146,-403.133608,9
107843,CCC12CC3OC1C3N2,1.61,77.54,-0.2308,0.0693,0.3,0.172817,30.371,-403.099205,-403.091735,-403.090791,-403.131118,9
107844,CCC12CC3OC1C3O2,0.5662,73.85,-0.2398,0.0696,0.3093,0.159856,29.811,-422.98022,-422.972802,-422.971858,-423.012103,9
107845,CCC12CN3C(CC13)C2,1.6949,84.68,-0.2214,0.0809,0.3023,0.196754,31.616,-367.168379,-367.160668,-367.159723,-367.200463,9
107846,COC12CC3C(C1)OC23,2.463,74.06,-0.2351,0.0801,0.3152,0.160113,29.576,-422.970207,-422.96281,-422.961865,-423.002112,9
107847,COC12CC3C(CC13)C2,1.0315,81.81,-0.2381,0.0918,0.3299,0.184417,30.863,-387.049987,-387.042432,-387.041488,-387.081903,9
107848,COC12CC3C1CN3C2,1.2726,78.01,-0.2133,0.0818,0.2951,0.172752,30.072,-403.075486,-403.068029,-403.067085,-403.107396,9
107849,COC12CN3C(CC13)C2,1.7691,77.97,-0.221,0.0825,0.3035,0.172768,30.083,-403.08431,-403.076824,-403.075879,-403.116267,9
107850,OCC12CC3C(C1)OC23,1.5936,74.3,-0.2375,0.0692,0.3067,0.160679,29.806,-422.975767,-422.968349,-422.967405,-423.007675,9
107851,OCC12CC3C(CC13)C2,1.302,81.9,-0.2587,0.0734,0.3321,0.184878,31.133,-387.054076,-387.04648,-387.045536,-387.08602,9
107852,OCC12CC3C(CC13)O2,2.3674,74.4,-0.2472,0.0776,0.3248,0.160853,29.647,-422.980496,-422.973245,-422.972301,-423.012147,9
107853,OCC12CC3C(CN13)C2,0.6616,78.05,-0.2265,0.0671,0.2936,0.173138,30.4,-403.090544,-403.08303,-403.082086,-403.122507,9
107854,OCC12CC3C1CN3C2,2.8549,78.12,-0.2175,0.0676,0.285,0.173207,30.333,-403.080774,-403.073279,-403.072335,-403.112718,9
107855,OCC12CC3CC1C3O2,2.0948,73.84,-0.2447,0.0692,0.3139,0.161087,29.577,-422.981599,-422.974357,-422.973412,-423.013258,9
107856,OCC12CC3NC1C3O2,1.0573,70.32,-0.2365,0.0621,0.2986,0.149632,28.868,-439.022579,-439.015426,-439.014481,-439.054263,9
107857,OCC12CC3OC1C3N2,1.6142,70.21,-0.2382,0.0558,0.2939,0.149596,28.933,-439.01983,-439.01262,-439.011676,-439.051733,9
107858,OCC12CC3OC1C3O2,1.1477,66.51,-0.248,0.0559,0.3039,0.136638,28.31,-458.900865,-458.893764,-458.89282,-458.932571,9
107859,OCC12CN3C(CC13)C2,2.4769,77.91,-0.2223,0.0669,0.2892,0.173301,30.318,-403.088247,-403.080745,-403.079801,-403.120197,9
107860,CCC12CC3C1C(=O)C23,3.2846,79.84,-0.2384,0.0078,0.2462,0.159064,31.021,-385.843694,-385.835676,-385.834732,-385.876494,9
107861,CCC12CN3C1C(=O)C23,3.7194,76.29,-0.2472,-0.0159,0.2312,0.146995,30.44,-401.866938,-401.85896,-401.858016,-401.899793,9
107862,CCC12OC3C1C(=O)C23,1.6713,71.99,-0.2303,-0.0041,0.2262,0.134282,30.092,-421.755745,-421.74786,-421.746916,-421.788459,9
107863,CNC12CN3C1C(=O)C23,4.4271,73.36,-0.241,-0.0125,0.2285,0.13575,29.829,-417.906873,-417.899025,-417.898081,-417.939513,9
107864,COC12CC3C1C(=O)C23,3.8923,73.1,-0.2409,0.007,0.2479,0.135188,29.447,-421.760157,-421.752411,-421.751467,-421.792708,9
107865,COC12CN3C1C(=O)C23,4.0195,69.86,-0.2545,-0.0179,0.2366,0.123168,28.805,-437.785838,-437.778125,-437.777181,-437.818468,9
107866,OCC12CC3C1C(=O)C23,3.1344,73.03,-0.2397,0.0069,0.2466,0.13559,29.725,-421.76257,-421.754761,-421.753817,-421.795197,9
107867,OCC12CN3C1C(=O)C23,3.9833,69.51,-0.2486,-0.017,0.2316,0.123535,29.134,-437.785288,-437.777534,-437.77659,-437.817941,9
107868,OCC12NC3C1C(=O)C23,2.891,68.73,-0.2333,-0.0024,0.231,0.124246,29.064,-437.795783,-437.788133,-437.787189,-437.828335,9
107869,OCC12OC3C1C(=O)C23,2.1199,64.88,-0.2387,-0.0098,0.2289,0.111124,28.547,-457.674883,-457.667371,-457.666427,-457.70723,9
107870,CC1C2C3CC2(CO)C13,1.3847,83.61,-0.2618,0.0732,0.335,0.18213,33.482,-387.012312,-387.003693,-387.002749,-387.045461,9
107871,CC1C2C3CC2(CO)N13,2.6671,79.52,-0.2261,0.0654,0.2915,0.170585,32.808,-403.047035,-403.038607,-403.037663,-403.07983,9
107872,CC1C2C3OC2(CO)C13,2.1936,75.14,-0.2369,0.0675,0.3044,0.158105,32.091,-422.930632,-422.922323,-422.921379,-422.963514,9
107873,CC1C2N3CC2(CO)C13,2.9288,79.86,-0.2225,0.0635,0.286,0.170488,32.774,-403.044088,-403.035568,-403.034624,-403.077154,9
107874,CCC12CC3C1C(C)C23,0.2099,90.39,-0.275,0.0901,0.3651,0.205489,34.894,-351.090581,-351.081684,-351.080739,-351.124075,9
107875,CCC12CC3C1C(C)N23,1.5277,86.86,-0.2225,0.0897,0.3122,0.193805,34.214,-367.125674,-367.116876,-367.115932,-367.159082,9
107876,CCC12CC3C1C(O)C23,1.7651,82.53,-0.2501,0.0619,0.312,0.182063,33.655,-387.018106,-387.009448,-387.008504,-387.051506,9
107877,CCC12CC3C1N(C)C23,0.8594,87.23,-0.2085,0.0858,0.2944,0.19363,34.079,-367.120958,-367.112254,-367.111309,-367.154108,9
107878,CCC12CN3C1C(C)C23,1.9742,86.4,-0.2246,0.0759,0.3004,0.193778,34.159,-367.122575,-367.113739,-367.112795,-367.15616,9
107879,CCC12CN3C1C(O)C23,1.5763,78.92,-0.2284,0.06,0.2884,0.170473,32.776,-403.04884500000003,-403.04038,-403.039436,-403.081883,9
107880,CCC12NC3C1N(C)C23,1.16,83.26,-0.2121,0.0687,0.2808,0.182145,33.413,-383.155608,-383.147003,-383.146059,-383.18874,9
107881,CCC12OC3C1C(C)C23,1.7677,82.35,-0.2253,0.0864,0.3117,0.181128,33.729,-387.009054,-387.000352,-386.999408,-387.042359,9
107882,CCC12OC3C1C(O)C23,2.2869,74.93,-0.2269,0.0711,0.298,0.15783,32.35,-422.935828,-422.927471,-422.926527,-422.968726,9
107883,CCC12OC3C1N(C)C23,1.0873,79.35,-0.2203,0.0674,0.2877,0.169005,32.993,-403.035054,-403.026473,-403.025529,-403.068198,9
107884,CN1C2C3CC2(CO)C13,1.5052,80.26,-0.2076,0.065,0.2725,0.170528,32.69,-403.036918,-403.028599,-403.027655,-403.069589,9
107885,CN1C2C3NC2(CO)C13,2.0098,76.16,-0.2133,0.0543,0.2676,0.15905,31.988,-419.071908,-419.063709,-419.062765,-419.104536,9
107886,CN1C2C3OC2(CO)C13,1.1602,72.04,-0.2209,0.0454,0.2663,0.145996,31.526,-438.951234,-438.943071,-438.942127,-438.983927,9
107887,COC12CC3C1C(C)C23,1.0789,83.28,-0.2431,0.0957,0.3388,0.181822,33.172,-387.011445,-387.002902,-387.001957,-387.044446,9
107888,COC12CC3C1C(O)C23,2.4688,75.4,-0.2475,0.082,0.3294,0.159035,31.432,-422.940034,-422.93201,-422.931065,-422.972517,9
107889,COC12CC3C1N(C)C23,1.0693,79.9,-0.2119,0.0863,0.2982,0.169847,32.534,-403.037264,-403.028829,-403.027884,-403.07016,9
107890,COC12CN3C1C(C)C23,1.7316,79.65,-0.2421,0.0786,0.3207,0.170163,32.397,-403.045275,-403.036789,-403.035845,-403.078323,9
107891,COC12CN3C1C(O)C23,2.8372,71.89,-0.2512,0.0596,0.3108,0.147175,30.739,-438.970865,-438.962869,-438.961925,-439.003451,9
107892,OCC12CC3C1C(O)C23,2.6976,75.42,-0.2418,0.0569,0.2987,0.160257,30.971,-422.945406,-422.937733,-422.936789,-422.97733,9
107893,OCC12CN3C1C(O)C23,2.1761,72.09,-0.2297,0.0599,0.2896,0.147048,31.485,-438.96784,-438.959581,-438.958637,-439.000737,9
107894,OCC12OC3C1C(O)C23,1.2606,67.27,-0.2321,0.041,0.2732,0.135576,30.054,-458.85821,-458.850617,-458.849673,-458.89018,9
107895,CCC12CC3C1C2C3=O,3.7096,79.46,-0.2336,0.0107,0.2444,0.159161,31.316,-385.868486,-385.860429,-385.859484,-385.901199,9
107896,CCC12CC3C1N2C3=O,4.2469,75.5,-0.2458,0.0047,0.2505,0.147485,30.44,-401.916617,-401.908678,-401.907734,-401.949287,9
107897,CCC12CC3N1C2C3=O,3.3964,76.18,-0.2462,-0.0119,0.2343,0.147626,30.351,-401.916261,-401.908306,-401.907362,-401.949006,9
107898,CCC12CN3C1C2C3=O,4.6262,75.56,-0.2412,0.0023,0.2435,0.147541,30.362,-401.904872,-401.896927,-401.895982,-401.937605,9
107899,CCC12OC3C1C2C3=O,3.7481,72.11,-0.2278,-0.0027,0.2251,0.134656,30.07,-421.779734,-421.771856,-421.770912,-421.812377,9
107900,COC12CC3C1C2C3=O,2.9039,72.79,-0.2374,0.0053,0.2427,0.135109,29.831,-421.781003,-421.773172,-421.772228,-421.813523,9
107901,COC12CN3C1C2C3=O,4.0286,69.29,-0.2404,-0.0015,0.2389,0.123497,28.874,-437.817994,-437.81027,-437.809326,-437.850531,9
107902,OCC12CC3C1C2C3=O,2.7322,72.32,-0.2405,0.0036,0.2441,0.135907,29.9,-421.788431,-421.780669,-421.779725,-421.82091,9
107903,OCC12CC3C1N2C3=O,3.7018,68.27,-0.2536,-0.0026,0.251,0.124391,28.826,-437.837261,-437.829694,-437.82875,-437.869696,9
107904,OCC12CC3N1C2C3=O,3.0276,69.08,-0.2528,-0.0187,0.234,0.124751,28.625,-437.837375,-437.829927,-437.828983,-437.869403,9
107905,OCC12CN3C1C2C3=O,3.6158,68.46,-0.2476,-0.0051,0.2425,0.124255,28.96,-437.823974,-437.816337,-437.815393,-437.856416,9
107906,OCC12NC3C1C2C3=O,4.1527,68.72,-0.2323,-0.0001,0.2321,0.124349,29.202,-437.817604,-437.80996,-437.809016,-437.850088,9
107907,OCC12OC3C1C2C3=O,3.3525,64.93,-0.2346,-0.009,0.2256,0.111391,28.6,-457.698493,-457.690909,-457.689965,-457.731022,9
107908,CC1C2C3C1CC23CO,1.5188,82.44,-0.2446,0.0695,0.3141,0.182709,33.559,-387.037515,-387.028916,-387.027971,-387.070656,9
107909,CC1C2C3C1OC23CO,2.0064,74.78,-0.233,0.0651,0.298,0.158539,32.095,-422.954532,-422.946198,-422.945254,-422.987535,9
107910,CC1C2C3N1CC23CO,2.9175,79.45,-0.2198,0.0701,0.2898,0.170826,32.812,-403.066689,-403.058186,-403.057242,-403.099674,9
107911,CC1C2CC3(CO)C2N13,1.9979,78.47,-0.2376,0.0749,0.3125,0.171067,32.738,-403.079864,-403.071419,-403.070475,-403.112854,9
107912,CC1C2N3C1CC23CO,2.1634,78.47,-0.2451,0.0818,0.3269,0.171693,32.276,-403.091939,-403.083652,-403.082708,-403.124688,9
107913,CCC12CC3C(C)C1N23,1.6512,85.47,-0.2354,0.0848,0.3201,0.194753,33.953,-367.169332,-367.16059,-367.159646,-367.20264,9
107914,CCC12CC3C(O)C1N23,1.3694,78.5,-0.242,0.0641,0.3061,0.171236,32.706,-403.096375,-403.087907,-403.086963,-403.129439,9
107915,CCC12CC3C1C2C3C,0.2632,89.71,-0.2381,0.0915,0.3295,0.205998,34.881,-351.117533,-351.108711,-351.107767,-351.150759,9
107916,CCC12CC3C1C2C3O,1.8934,82.02,-0.2411,0.0787,0.3197,0.182638,33.608,-387.041751,-387.033245,-387.032301,-387.074694,9
107917,CCC12CC3C1C2N3C,0.9049,85.91,-0.2004,0.0869,0.2874,0.194085,34.129,-367.147224,-367.138501,-367.137557,-367.180446,9
107918,CCC12CC3C1N2C3C,1.4413,86.05,-0.2303,0.0856,0.3159,0.194347,34.051,-367.160884,-367.152187,-367.151242,-367.194017,9
107919,CCC12CN3C1C2C3C,1.7473,85.99,-0.2183,0.0821,0.3005,0.194351,34.064,-367.147288,-367.138582,-367.137638,-367.180468,9
107920,CCC12OC3C1C2C3C,1.5593,82.15,-0.2229,0.0839,0.3068,0.181722,33.578,-387.034682,-387.026044,-387.0251,-387.067808,9
107921,CCC12OC3C1C2C3O,0.3652,74.78,-0.2248,0.0717,0.2965,0.158254,32.305,-422.956418,-422.948063,-422.947119,-422.98931,9
107922,CN1C2C3C1CC23CO,2.1575,79.35,-0.199,0.0683,0.2673,0.170702,32.813,-403.066531,-403.058045,-403.057101,-403.099492,9
107923,COC12CC3C1C2C3C,0.9196,82.66,-0.2343,0.0961,0.3304,0.18203,33.357,-387.029846,-387.021276,-387.020332,-387.062826,9
107924,COC12CC3C1C2C3O,1.0757,75.09,-0.2384,0.0803,0.3187,0.158613,32.104,-422.954231,-422.94597,-422.945025,-422.986934,9
107925,COC12CC3C1C2N3C,1.239,78.72,-0.1964,0.0901,0.2865,0.170126,32.598,-403.058782,-403.050299,-403.049355,-403.091827,9
107926,COC12CN3C1C2C3C,1.9996,79.15,-0.2167,0.0817,0.2984,0.170325,32.549,-403.058989,-403.050523,-403.049579,-403.091945,9
107927,OCC12CC3C(O)C1N23,2.5927,71.13,-0.2511,0.0578,0.3089,0.148273,31.05,-439.018723,-439.010683,-439.009739,-439.05132,9
107928,OCC12CC3C1C2C3O,1.6007,74.83,-0.2477,0.0713,0.319,0.159395,32.212,-422.962392,-422.954177,-422.953233,-422.995105,9
107929,OCC12OC3C1C2C3O,1.859,67.48,-0.2338,0.0617,0.2955,0.135051,30.835,-458.876073,-458.868017,-458.867072,-458.908834,9
107930,CC12CC3(CO)CC1C23,1.4696,82.99,-0.2369,0.0693,0.3061,0.182187,34.102,-387.04077,-387.032042,-387.031098,-387.073849,9
107931,CC12CC3(CO)CC1N23,2.1793,78.66,-0.2455,0.0764,0.3219,0.171309,32.777,-403.099419,-403.091075,-403.090131,-403.132044,9
107932,CC12CC3(CO)CN1C23,2.5731,79.14,-0.228,0.0614,0.2895,0.17052,33.239,-403.080827,-403.0722,-403.071256,-403.113901,9
107933,CC12CC3(CO)OC1C23,2.3799,75.0,-0.2298,0.0643,0.2941,0.158215,32.548,-422.959579,-422.951196,-422.950252,-422.992406,9
107934,CC12OC3(CO)CC1C23,2.3954,75.11,-0.2307,0.0675,0.2982,0.158264,32.53,-422.96388,-422.955533,-422.954589,-422.996659,9
107935,CCC12CC3(C)C(O1)C23,1.6193,82.42,-0.2213,0.0783,0.2996,0.18127,34.139,-387.039091,-387.030337,-387.029393,-387.07219,9
107936,CCC12CC3(O)C(O1)C23,0.5329,74.6,-0.2166,0.0729,0.2895,0.157739,32.914,-422.959795,-422.951406,-422.950462,-422.992535,9
107937,CCC12CC3C1C3(C)C2,0.2746,89.83,-0.2362,0.0838,0.3201,0.205649,35.395,-351.121349,-351.112424,-351.11148,-351.154501,9
107938,CCC12CC3C1C3(C)O2,1.4058,82.48,-0.2221,0.0813,0.3034,0.181284,34.142,-387.043369,-387.034631,-387.033687,-387.076476,9
107939,CCC12CC3C1C3(O)C2,1.1195,82.09,-0.2379,0.0823,0.3202,0.182092,34.215,-387.042924,-387.034338,-387.033394,-387.075721,9
107940,CCC12CC3N1C3(C)C2,1.5658,85.97,-0.2346,0.0769,0.3115,0.194199,34.484,-367.176346,-367.167523,-367.166579,-367.209492,9
107941,CCC12CN3C1C3(C)C2,1.7864,85.93,-0.2273,0.0746,0.3019,0.193913,34.558,-367.161752,-367.152896,-367.151952,-367.195007,9
107942,COC12CC3C1C3(C)C2,0.8597,82.89,-0.2297,0.0886,0.3183,0.181726,33.831,-387.037105,-387.028444,-387.027499,-387.070047,9
107943,COC12CC3C1C3(O)C2,2.1084,75.22,-0.2371,0.0793,0.3164,0.158112,32.67,-422.958157,-422.949833,-422.948889,-422.990751,9
107944,COC12CN3C1C3(C)C2,1.8451,79.16,-0.2223,0.0768,0.2991,0.170019,32.984,-403.076756,-403.068184,-403.06724,-403.10971,9
107945,OCC12CC3(O)C(O1)C23,1.5894,67.3,-0.2242,0.0609,0.2851,0.134648,31.336,-458.880173,-458.872149,-458.871204,-458.912645,9
107946,OCC12CC3C1C3(O)C2,0.9727,75.28,-0.2388,0.068,0.3067,0.158613,32.929,-422.962474,-422.95408,-422.953135,-422.995211,9
107947,CCC12CC3C1C=CC23,0.2751,86.49,-0.2162,0.0092,0.2254,0.183728,31.654,-349.908974,-349.90121,-349.900266,-349.941075,9
107948,CCC12CN3C1C=CC23,1.9759,82.33,-0.2109,-0.0046,0.2063,0.172099,30.897,-365.937176,-365.929493,-365.928549,-365.96931,9
107949,CCC12OC3C1C=CC23,1.6219,78.88,-0.2261,-0.0035,0.2226,0.159086,30.694,-385.823128,-385.815458,-385.814514,-385.855216,9
107950,COC12CC3C1C=CC23,1.1423,79.76,-0.216,0.0097,0.2257,0.159879,30.06,-385.827121,-385.819584,-385.81864,-385.859168,9
107951,COC12CN3C1C=CC23,1.7429,76.03,-0.2228,-0.0054,0.2175,0.148311,29.246,-401.857846,-401.8504,-401.849455,-401.889895,9
107952,OCC12CC3C1C=CC23,1.3441,79.61,-0.2176,0.0077,0.2253,0.160273,30.372,-385.827784,-385.820221,-385.819277,-385.859762,9
107953,OCC12CN3C1C=CC23,2.946,75.48,-0.212,-0.0061,0.2059,0.148659,29.608,-401.855582,-401.848108,-401.847164,-401.88758,9
107954,OCC12OC3C1C=CC23,1.9593,71.59,-0.2329,-0.0099,0.223,0.136035,29.087,-421.743192,-421.735916,-421.734972,-421.774919,9
107955,CC12CC3C1CC23CO,1.4909,83.49,-0.2615,0.074,0.3355,0.181869,33.932,-387.01721,-387.00848,-387.007536,-387.050353,9
107956,CC12CC3C1OC23CO,2.1919,75.35,-0.2372,0.0696,0.3067,0.157887,32.524,-422.936929,-422.9285,-422.927556,-422.969826,9
107957,CC12CC3N1CC23CO,2.9851,79.55,-0.2229,0.0675,0.2903,0.170048,33.306,-403.050549,-403.041875,-403.04093,-403.083712,9
107958,CC12CN3C1CC23CO,2.6958,79.25,-0.2367,0.078,0.3146,0.170622,32.876,-403.053798,-403.045387,-403.044442,-403.08657,9
107959,CC12NC3C1NC23CO,0.8255,75.53,-0.2224,0.0535,0.2759,0.159229,32.501,-419.089943,-419.081456,-419.080512,-419.123044,9
107960,CC12NC3C1OC23CO,1.3217,71.7,-0.2357,0.0533,0.289,0.146378,31.834,-438.970216,-438.961893,-438.960949,-439.003076,9
107961,CC12OC3C1CC23CO,1.9312,75.65,-0.2265,0.069,0.2955,0.157457,32.825,-422.934713,-422.926092,-422.925147,-422.967865,9
107962,CC12OC3C1NC23CO,1.5761,71.72,-0.2333,0.0494,0.2827,0.14613,32.073,-438.969238,-438.960779,-438.959835,-439.00236,9
107963,CC12OC3C1OC23CO,1.6623,68.05,-0.2421,0.0482,0.2903,0.133157,31.435,-458.848409,-458.840089,-458.839145,-458.881349,9
107964,CCC12CC3C1CC23C,0.2908,90.34,-0.2681,0.0928,0.3609,0.20529,35.241,-351.098324,-351.08938,-351.088436,-351.13159,9
107965,CCC12CC3C1CC23O,1.0884,82.84,-0.2512,0.0798,0.331,0.181824,34.035,-387.025441,-387.016784,-387.015839,-387.058512,9
107966,CCC12CC3C1OC23C,1.7371,82.55,-0.2246,0.0847,0.3092,0.180913,34.11,-387.016038,-387.007208,-387.006264,-387.049325,9
107967,CCC12CC3N1CC23C,1.8392,86.57,-0.2233,0.0909,0.3142,0.193565,34.579,-367.132463,-367.123609,-367.122664,-367.165666,9
107968,CCC12CC3N1CC23O,1.4429,79.37,-0.24,0.0743,0.3142,0.170202,33.283,-403.06197,-403.053424,-403.052479,-403.094899,9
107969,CCC12CN3C1CC23C,1.9432,86.39,-0.2216,0.086,0.3076,0.193515,34.596,-367.132038,-367.123151,-367.122206,-367.165345,9
107970,CCC12NC3C1NC23C,1.5317,83.0,-0.2182,0.0762,0.2944,0.182473,33.857,-383.171136,-383.16239,-383.161446,-383.204322,9
107971,CCC12NC3C1OC23C,1.6974,78.99,-0.2308,0.0675,0.2983,0.169424,33.411,-403.050264,-403.041535,-403.040591,-403.083514,9
107972,CCC12OC3C1CC23C,1.6437,82.69,-0.2255,0.0885,0.314,0.180957,34.088,-387.01675,-387.007939,-387.006995,-387.050022,9
107973,CCC12OC3C1CC23O,2.4083,75.3,-0.2255,0.0716,0.2971,0.15737,32.918,-422.940694,-422.932144,-422.9312,-422.973738,9
107974,CCC12OC3C1NC23C,1.038,79.18,-0.2309,0.0674,0.2983,0.169401,33.435,-403.050945,-403.042218,-403.041273,-403.084181,9
107975,CCC12OC3C1OC23C,0.6539,75.32,-0.2376,0.0628,0.3004,0.156264,32.982,-422.929232,-422.920528,-422.919583,-422.962558,9
107976,COC12CC3C1CC23C,0.8781,83.46,-0.2436,0.0993,0.343,0.181467,33.671,-387.01639,-387.007662,-387.006718,-387.049551,9
107977,COC12CC3C1CC23O,1.6597,75.77,-0.2482,0.08,0.3282,0.158123,32.394,-422.943095,-422.93469,-422.933746,-422.975949,9
107978,COC12CC3C1OC23C,2.2852,75.81,-0.2242,0.0851,0.3093,0.157042,32.518,-422.930954,-422.922355,-422.921411,-422.964149,9
107979,COC12CN3C1CC23C,1.5111,79.85,-0.239,0.0887,0.3277,0.169762,32.953,-403.052455,-403.043804,-403.04286,-403.0856,9
107980,OCC12CC3C1CC23O,1.118,76.02,-0.2524,0.0753,0.3276,0.158398,32.732,-422.944451,-422.936007,-422.935063,-422.977372,9
107981,OCC12CC3N1CC23O,3.0543,72.11,-0.2528,0.0656,0.3184,0.147207,31.608,-438.982783,-438.974681,-438.973737,-439.015265,9
107982,OCC12NC3C1CC23O,3.2752,71.84,-0.231,0.0658,0.2968,0.147598,31.601,-438.982883,-438.974786,-438.973842,-439.015401,9
107983,OCC12OC3C1CC23O,3.1331,68.02,-0.2361,0.0638,0.2999,0.13427,31.361,-458.860716,-458.852549,-458.851605,-458.893403,9
107984,CCC12CC3C1CCC23,0.2273,89.06,-0.2743,0.0869,0.3612,0.207977,32.823,-351.134967,-351.126833,-351.125888,-351.167571,9
107985,CCC12CC3C1COC23,1.4944,81.76,-0.2315,0.0917,0.3232,0.183973,31.316,-387.055419,-387.047543,-387.046598,-387.087877,9
107986,CCC12CN3C1CCC23,1.8899,85.16,-0.2197,0.0815,0.3013,0.196353,32.103,-367.164629,-367.156574,-367.15563,-367.197243,9
107987,CCC12OC3C1CCC23,1.9133,81.4,-0.222,0.0801,0.3021,0.183509,31.796,-387.048825,-387.040815,-387.039871,-387.081378,9
107988,CCC12OC3C1COC23,1.3454,74.36,-0.2324,0.0769,0.3093,0.159387,30.277,-422.966519,-422.958779,-422.957835,-422.998885,9
107989,COC12CC3C1CCC23,0.9918,82.16,-0.2441,0.0959,0.3401,0.184236,31.206,-387.053701,-387.045812,-387.044867,-387.086119,9
107990,COC12CC3C1COC23,1.4967,74.92,-0.2252,0.0962,0.3214,0.160158,29.713,-422.972406,-422.964779,-422.963835,-423.004722,9
107991,COC12CN3C1CCC23,1.5684,78.6,-0.2381,0.0866,0.3246,0.172607,30.463,-403.085821,-403.078008,-403.077064,-403.118254,9
107992,OCC12CC3C1CCC23,1.3957,82.3,-0.2626,0.0736,0.3362,0.184528,31.522,-387.054133,-387.046211,-387.045267,-387.086608,9
107993,OCC12CC3C1COC23,2.0216,74.27,-0.2414,0.0826,0.324,0.161357,29.54,-422.97712,-422.969816,-422.968872,-423.008693,9
107994,OCC12CN3C1CCC23,2.8865,78.42,-0.2206,0.0675,0.2882,0.172902,30.801,-403.0834,-403.075566,-403.074622,-403.115875,9
107995,OCC12NC3C1COC23,1.5114,71.29,-0.2318,0.0648,0.2966,0.149032,29.365,-439.007905,-439.000331,-438.999387,-439.040127,9
107996,OCC12OC3C1CCC23,2.3016,74.16,-0.2339,0.0698,0.3036,0.160489,30.181,-422.969601,-422.961993,-422.961049,-423.001764,9
107997,OCC12OC3C1COC23,2.2687,67.15,-0.2439,0.0596,0.3035,0.136284,28.713,-458.886429,-458.879071,-458.878126,-458.918415,9
107998,CCC12CC3C1C1C2N31,1.9585,80.83,-0.2224,0.0731,0.2954,0.172156,30.017,-365.930356,-365.922968,-365.922023,-365.962123,9
107999,CCC12CC3C4C(C13)N24,1.5789,81.09,-0.2234,0.0795,0.3029,0.172148,30.049,-365.933411,-365.926044,-365.9251,-365.96509,9
108000,CCC12CC3C4C(C14)C23,0.1558,84.71,-0.2344,0.0902,0.3246,0.183751,30.952,-349.888112,-349.880633,-349.879689,-349.919854,9
108001,CCC12CC3C4C(C14)N23,1.6445,80.97,-0.2191,0.0857,0.3047,0.17225,30.048,-365.930213,-365.922878,-365.921934,-365.961815,9
108002,CCC12CC3C4C1N4C23,1.9137,80.35,-0.2253,0.0741,0.2994,0.172332,29.941,-365.93307,-365.925699,-365.924754,-365.964821,9
108003,CCC12CN3C4C(C14)C23,1.7886,80.59,-0.2139,0.0794,0.2933,0.172192,30.039,-365.920665,-365.913305,-365.912361,-365.95237,9
108004,CCC12OC3C4C(C14)C23,1.5389,77.01,-0.2414,0.0884,0.3298,0.159662,29.52,-385.814986,-385.80773,-385.806786,-385.846633,9
108005,CCC12OC3C4C1N4C23,0.5939,72.92,-0.2441,0.0627,0.3068,0.148076,28.544,-401.857638,-401.850488,-401.849544,-401.889283,9
108006,COC12CC3C1C1C2N31,1.3394,73.93,-0.2243,0.0729,0.2972,0.148257,28.455,-401.843813,-401.836686,-401.835742,-401.87536,9
108007,COC12CC3C4C(C14)C23,0.9913,77.8,-0.2256,0.092,0.3176,0.159893,29.354,-385.803653,-385.796438,-385.795494,-385.835223,9
108008,COC12CC3C4C1N4C23,2.5146,73.52,-0.2241,0.0714,0.2956,0.1484,28.364,-401.847414,-401.840307,-401.839363,-401.878972,9
108009,COC12CN3C4C(C14)C23,0.9884,73.83,-0.2166,0.076,0.2926,0.148329,28.431,-401.835714,-401.828619,-401.827675,-401.867232,9
108010,OCC12CC3C1C1C2N31,3.0918,74.03,-0.2245,0.063,0.2875,0.148679,28.717,-401.850032,-401.842843,-401.841899,-401.881695,9
108011,OCC12CC3C4C(C13)N24,2.7377,73.78,-0.2356,0.0702,0.3059,0.149315,28.246,-401.855707,-401.848814,-401.84787,-401.886955,9
108012,OCC12CC3C4C(C14)C23,1.3659,77.9,-0.2352,0.0756,0.3109,0.16035,29.628,-385.809104,-385.801846,-385.800902,-385.84067,9
108013,OCC12CC3C4C(C14)N23,2.7243,73.62,-0.2329,0.0749,0.3078,0.149471,28.172,-401.85397,-401.847145,-401.8462,-401.885062,9
108014,OCC12CC3C4C1N4C23,2.0917,73.55,-0.2257,0.0668,0.2925,0.148935,28.612,-401.853838,-401.8467,-401.845756,-401.885381,9
108015,OCC12CN3C4C(C14)C23,2.9826,73.89,-0.2144,0.0691,0.2835,0.14876,28.725,-401.841402,-401.834268,-401.833324,-401.872921,9
108016,OCC12NC3C4C1N4C23,1.9487,69.83,-0.2192,0.0592,0.2784,0.137578,27.852,-417.891693,-417.88472,-417.883776,-417.923067,9
108017,OCC12OC3C4C(C14)C23,2.2409,69.73,-0.2541,0.0774,0.3315,0.136736,27.82,-421.73714,-421.730343,-421.729399,-421.768286,9
108018,OCC12OC3C4C1N4C23,1.4357,65.73,-0.2522,0.0528,0.305,0.12511,26.878,-437.778842,-437.77214,-437.771196,-437.809982,9
108019,CCC12CC3C4C1C2N34,1.9343,80.36,-0.2193,0.0757,0.295,0.172604,30.122,-365.960926,-365.953503,-365.952559,-365.992761,9
108020,CCC12CC3C4C3C1C24,0.0668,84.2,-0.2152,0.0892,0.3045,0.184164,31.111,-349.91834,-349.910811,-349.909867,-349.950191,9
108021,CCC12CC3C4C3N1C24,1.6518,80.47,-0.2193,0.0763,0.2956,0.172603,30.162,-365.963256,-365.955853,-365.954909,-365.995061,9
108022,CCC12CN3C4C3C1C24,1.7273,80.24,-0.2221,0.0745,0.2966,0.172532,30.172,-365.959027,-365.9516,-365.950655,-365.990903,9
108023,CCC12OC3C4C3C1C24,1.082,76.66,-0.2295,0.0872,0.3167,0.160099,29.539,-385.839319,-385.832068,-385.831124,-385.870997,9
108024,COC12CC3C4C1C2N34,1.3253,73.37,-0.223,0.0731,0.2961,0.14861,28.588,-401.870118,-401.862977,-401.862033,-401.90163,9
108025,COC12CC3C4C3C1C24,1.1069,77.22,-0.2165,0.085,0.3015,0.160194,29.568,-385.82886,-385.821604,-385.82066,-385.860412,9
108026,COC12CN3C4C3C1C24,1.4705,73.38,-0.2293,0.0702,0.2996,0.148519,28.649,-401.867979,-401.86082,-401.859876,-401.899548,9
108027,OCC12CC3C4C1C2N34,3.0242,73.67,-0.222,0.0637,0.2857,0.149131,28.811,-401.881001,-401.873799,-401.872854,-401.91266,9
108028,OCC12CC3C4C3C1C24,1.2776,77.44,-0.2173,0.0726,0.2898,0.160742,29.786,-385.838594,-385.831284,-385.83034,-385.870282,9
108029,OCC12CC3C4C3N1C24,2.1278,73.15,-0.2267,0.0688,0.2955,0.149349,28.775,-401.883751,-401.876638,-401.875693,-401.915297,9
108030,OCC12CN3C4C3C1C24,2.6953,73.52,-0.2235,0.0635,0.287,0.149101,28.843,-401.878995,-401.871794,-401.87085,-401.910679,9
108031,OCC12OC3C4C3C1C24,1.9989,69.31,-0.236,0.079,0.315,0.136988,28.008,-421.760258,-421.753342,-421.752397,-421.791693,9
108032,CCC12CC3C=CC1C23,0.5225,86.51,-0.2142,0.02,0.2342,0.18412,31.755,-349.934059,-349.926253,-349.925309,-349.966255,9
108033,CCC12CC3C=CC1N23,1.6553,82.65,-0.2081,0.0054,0.2135,0.172594,30.903,-365.979872,-365.972163,-365.971219,-366.012043,9
108034,CCC12OC3C=CC1C23,1.3643,79.67,-0.2193,0.0033,0.2226,0.159666,30.583,-385.853563,-385.845915,-385.844971,-385.885679,9
108035,COC12CC3C=CC1C23,0.8422,79.49,-0.2089,0.0165,0.2254,0.160082,30.28,-385.847372,-385.839788,-385.838844,-385.879388,9
108036,COC12CN3C=NC1C23,1.7121,71.06,-0.2217,-0.0092,0.2125,0.136788,28.354,-417.9339,-417.926561,-417.925617,-417.965831,9
108037,OCC12CC3C=CC1C23,1.3668,79.24,-0.2221,0.0122,0.2343,0.160932,30.332,-385.854873,-385.84737,-385.846426,-385.886813,9
108038,OCC12CC3C=CC1N23,1.9587,75.07,-0.2183,-0.0016,0.2166,0.149616,29.225,-401.903107,-401.89583,-401.894886,-401.934822,9
108039,OCC12CC3N=CN1C23,1.576,70.83,-0.2492,-0.0124,0.2367,0.137716,28.317,-417.95701,-417.949785,-417.948841,-417.989026,9
108040,OCC12OC3C=CC1C23,1.1494,72.45,-0.2259,-0.0013,0.2246,0.1364,29.188,-421.772012,-421.764683,-421.763739,-421.803887,9
108041,CCC12CC3CC(C1)C23,0.1933,88.62,-0.2519,0.084,0.3358,0.207376,33.124,-351.125604,-351.11748,-351.116536,-351.158004,9
108042,CCC12CC3CC(O1)C23,1.5446,81.63,-0.2329,0.0761,0.309,0.183295,31.707,-387.053115,-387.045226,-387.044282,-387.085369,9
108043,CCC12CC3CN(C1)C23,1.608,84.81,-0.2021,0.0748,0.2769,0.195798,32.187,-367.157047,-367.149051,-367.148107,-367.189426,9
108044,CCC12CC3OC(C1)C23,1.8403,81.37,-0.235,0.0749,0.3099,0.183291,31.623,-387.048833,-387.040969,-387.040025,-387.081085,9
108045,CCC12CN3CC(O1)C23,0.7953,77.94,-0.2102,0.0612,0.2714,0.17165,30.802,-403.08228,-403.074519,-403.073575,-403.114492,9
108046,COC12CC3CC(C1)C23,0.8975,81.72,-0.2348,0.0881,0.3229,0.183495,31.579,-387.042973,-387.035123,-387.034179,-387.075072,9
108047,COC12CC3CN(C1)C23,2.0463,78.05,-0.2045,0.0744,0.2788,0.171881,30.654,-403.073395,-403.065665,-403.064721,-403.105484,9
108048,COC12CC3OC(C1)C23,1.2823,74.51,-0.2419,0.0708,0.3127,0.159442,30.056,-422.965545,-422.957966,-422.957022,-422.997478,9
108049,OCC12CC3CC(C1)C23,1.4249,81.79,-0.254,0.0705,0.3245,0.184008,31.794,-387.045602,-387.037697,-387.036753,-387.077875,9
108050,OCC12CC3CC(C1)N23,0.6545,77.61,-0.2213,0.0595,0.2808,0.172542,30.947,-403.089971,-403.082151,-403.081207,-403.122296,9
108051,OCC12CC3CC(O1)C23,2.4381,74.27,-0.2397,0.0626,0.3023,0.160311,30.061,-422.974243,-422.966739,-422.965795,-423.006255,9
108052,OCC12CC3CN(C1)C23,2.0403,78.01,-0.2029,0.0633,0.2663,0.172459,30.838,-403.076853,-403.069088,-403.068144,-403.109092,9
108053,OCC12CC3OC(C1)C23,2.9764,74.55,-0.2353,0.0654,0.3008,0.159918,30.28,-422.968506,-422.960866,-422.959922,-423.000622,9
108054,OCC12CN3CC(O1)C23,1.7038,70.63,-0.2162,0.0486,0.2649,0.148592,29.197,-439.002717,-438.995325,-438.994381,-439.034725,9
108055,CC12CC3CC1(CO)C23,1.4022,83.14,-0.2343,0.0763,0.3106,0.18237,33.989,-387.039366,-387.030636,-387.029692,-387.072494,9
108056,CC12CC3CC1(CO)N23,2.2311,78.57,-0.2437,0.084,0.3277,0.171455,32.716,-403.096746,-403.088358,-403.087413,-403.129541,9
108057,CC12CC3OC1(CO)C23,2.2888,75.04,-0.2327,0.0758,0.3085,0.158414,32.416,-422.959235,-422.950851,-422.949907,-422.992058,9
108058,CC12CN3CC1(CO)C23,3.1666,79.27,-0.2161,0.0697,0.2857,0.170735,33.122,-403.066309,-403.057684,-403.05674,-403.099433,9
108059,CC12OC3CC1(CO)C23,1.8486,74.86,-0.2255,0.0606,0.2861,0.158077,32.672,-422.957533,-422.948955,-422.948011,-422.990866,9
108060,CCC12CC3CC1(C)C23,0.3332,89.91,-0.2333,0.0923,0.3256,0.205734,35.32,-351.119318,-351.110338,-351.109394,-351.152736,9
108061,CCC12CC3CC1(C)N23,1.5712,85.96,-0.2326,0.092,0.3246,0.19441,34.394,-367.173852,-367.165015,-367.164071,-367.207174,9
108062,CCC12CC3CC1(O)C23,1.3575,82.22,-0.2263,0.0752,0.3015,0.182455,33.959,-387.043668,-387.035118,-387.034174,-387.076595,9
108063,CCC12CC3OC1(C)C23,1.7554,82.04,-0.2198,0.0784,0.2982,0.181493,33.965,-387.037458,-387.028709,-387.027765,-387.070672,9
108064,CCC12CN3CC1(C)C23,1.9885,85.98,-0.2147,0.0787,0.2933,0.194145,34.442,-367.146702,-367.137838,-367.136893,-367.180073,9
108065,CCC12CN3CC1(O)C23,1.2404,78.36,-0.218,0.0645,0.2824,0.170836,33.066,-403.070225,-403.061788,-403.060844,-403.103148,9
108066,CCC12OC3CC1(C)C23,1.6881,82.5,-0.2204,0.0862,0.3066,0.181428,34.007,-387.038196,-387.02941,-387.028466,-387.071469,9
108067,CCC12OC3CC1(O)C23,2.4537,74.84,-0.2212,0.0664,0.2876,0.15815,32.619,-422.960468,-422.952131,-422.951187,-422.993223,9
108068,COC12CC3CC1(C)C23,1.0992,82.99,-0.2241,0.0965,0.3206,0.181881,33.723,-387.034005,-387.025302,-387.024358,-387.06705,9
108069,COC12CC3CC1(O)C23,1.5013,74.94,-0.215,0.0734,0.2883,0.158582,32.334,-422.954732,-422.946489,-422.945545,-422.987248,9
108070,COC12CC3OC1(C)C23,1.0334,75.08,-0.211,0.079,0.2901,0.157644,32.384,-422.949504,-422.941042,-422.940098,-422.982326,9
108071,COC12CN3CC1(C)C23,1.2978,79.19,-0.2174,0.0778,0.2952,0.170245,32.858,-403.060572,-403.051967,-403.051022,-403.093636,9
108072,COC12CN3CC1(O)C23,1.4471,71.71,-0.2152,0.0611,0.2762,0.146762,31.613,-438.981009,-438.972799,-438.971855,-439.013517,9
108073,OCC12CC3CC1(O)C23,3.0824,74.75,-0.2362,0.0643,0.3005,0.159493,32.322,-422.965909,-422.957772,-422.956828,-422.998424,9
108074,OCC12CN3CC1(O)C23,2.4182,70.94,-0.2245,0.054,0.2785,0.147817,31.466,-438.991755,-438.983722,-438.982778,-439.024271,9
108075,OCC12OC3CC1(O)C23,0.9403,67.04,-0.226,0.0509,0.2769,0.135449,30.611,-458.882355,-458.87461,-458.873666,-458.914492,9
108076,CC12C3CC1CC23CO,1.6317,82.71,-0.2351,0.0726,0.3077,0.182581,33.907,-387.041274,-387.032449,-387.031505,-387.074724,9
108077,CC12C3CC1OC23CO,2.2466,75.24,-0.2312,0.0683,0.2995,0.15851,32.418,-422.959157,-422.95061,-422.949666,-422.992505,9
108078,CC12C3CN1C2(CO)C3,2.5889,78.85,-0.2376,0.0869,0.3245,0.171316,32.734,-403.086304,-403.077831,-403.076887,-403.119362,9
108079,CC12C3CN1CC23CO,2.4986,79.43,-0.2178,0.068,0.2858,0.170844,33.067,-403.069844,-403.061153,-403.060209,-403.103154,9
108080,CC12C3OC1CC23CO,2.358,75.05,-0.2262,0.0631,0.2893,0.158301,32.569,-422.953811,-422.94517,-422.944226,-422.987245,9
108081,CCC12CC3CC1C23C,0.4754,90.03,-0.2279,0.091,0.3189,0.205904,35.211,-351.121268,-351.112227,-351.111283,-351.154771,9
108082,CCC12CC3CC1C23O,1.1376,82.47,-0.2287,0.0736,0.3023,0.1825,33.928,-387.040683,-387.03205,-387.031106,-387.073773,9
108083,CCC12CC3CN1C23C,1.5631,86.3,-0.2262,0.0901,0.3163,0.194214,34.424,-367.164625,-367.155724,-367.15478,-367.198016,9
108084,CCC12CC3OC1C23C,2.0069,82.33,-0.2201,0.0791,0.2992,0.181672,33.868,-387.034378,-387.025529,-387.024585,-387.067822,9
108085,CCC12CC3OC1C23O,0.9742,74.88,-0.223,0.0665,0.2895,0.158315,32.513,-422.954357,-422.945957,-422.945012,-422.987333,9
108086,CCC12CN3CC1C23C,1.7714,86.11,-0.2157,0.0853,0.3009,0.194299,34.382,-367.150879,-367.141968,-367.141024,-367.184299,9
108087,CCC12OC3CC1C23C,1.7448,82.63,-0.2209,0.0891,0.31,0.18171,33.872,-387.03932,-387.030484,-387.02954,-387.072756,9
108088,CCC12OC3CC1C23O,2.3481,75.32,-0.2281,0.0668,0.2949,0.158248,32.591,-422.958654,-422.95022,-422.949275,-422.991696,9
108089,COC12CC3CC1C23C,0.6406,83.19,-0.2296,0.1017,0.3313,0.181981,33.665,-387.03412,-387.025319,-387.024374,-387.067403,9
108090,COC12CC3CC1C23O,1.8907,75.69,-0.2238,0.0719,0.2957,0.158486,32.428,-422.9509,-422.942513,-422.941569,-422.983684,9
108091,COC12CC3NC1C23O,1.5717,71.97,-0.2084,0.0665,0.2749,0.147197,31.696,-438.982242,-438.973991,-438.973047,-439.014959,9
108092,COC12CC3OC1C23C,1.0976,75.46,-0.2131,0.0798,0.2929,0.157745,32.321,-422.946248,-422.937638,-422.936694,-422.979494,9
108093,COC12CC3OC1C23O,0.3728,68.08,-0.2153,0.0638,0.2791,0.134283,31.02,-458.86376,-458.855598,-458.854654,-458.89647,9
108094,COC12CN3CC1C23C,1.83,79.49,-0.2138,0.088,0.3018,0.170275,32.873,-403.063063,-403.054359,-403.053414,-403.09634,9
108095,OCC12CC3CC1C23O,2.1501,74.96,-0.2385,0.0594,0.2979,0.159973,31.977,-422.96299,-422.954984,-422.95404,-422.995161,9
108096,OCC12CC3NC1C23O,3.2968,71.54,-0.2159,0.0625,0.2784,0.147924,31.833,-438.992609,-438.984399,-438.983455,-439.025366,9
108097,OCC12CC3OC1C23O,1.846,67.41,-0.2303,0.0525,0.2828,0.135644,30.652,-458.876125,-458.868295,-458.867351,-458.908297,9
108098,OCC12OC3CC1C23O,2.7054,68.0,-0.2379,0.0622,0.3001,0.135002,31.157,-458.878386,-458.870233,-458.869289,-458.911337,9
108099,CCC12CC3CC1C2C3,0.0456,87.99,-0.2493,0.0905,0.3399,0.209146,32.352,-351.181018,-351.173195,-351.172251,-351.213164,9
108100,CCC12CC3CC1C2O3,1.4946,80.5,-0.2255,0.0928,0.3183,0.184936,30.996,-387.098202,-387.090584,-387.08964,-387.130256,9
108101,CCC12CC3CC1N2C3,1.5419,84.32,-0.2311,0.0887,0.3198,0.197405,31.523,-367.223599,-367.215886,-367.214941,-367.255744,9
108102,CCC12CC3OC1C2O3,2.013,72.7,-0.2357,0.0893,0.325,0.160897,29.422,-423.018855,-423.01149,-423.010546,-423.050791,9
108103,CCC12OC3CC1C2C3,1.2381,80.73,-0.2266,0.092,0.3185,0.184933,31.008,-387.10302,-387.095417,-387.094472,-387.135008,9
108104,CCC12OC3CC1C2O3,1.6843,73.18,-0.2353,0.0931,0.3284,0.160853,29.461,-423.024015,-423.016643,-423.015699,-423.055941,9
108105,COC12CC3CC1C2C3,1.1057,80.92,-0.2331,0.0899,0.323,0.185043,30.885,-387.09215,-387.084576,-387.083631,-387.124034,9
108106,COC12CC3CC1C2O3,0.7758,73.44,-0.2181,0.0918,0.3099,0.160941,29.47,-423.007805,-423.000457,-422.999513,-423.039583,9
108107,COC12CC3OC1C2O3,1.9715,65.72,-0.2296,0.0808,0.3104,0.136752,27.968,-458.926707,-458.919575,-458.918631,-458.958433,9
108108,OCC12CC3CC1C2C3,1.25,81.3,-0.2519,0.0776,0.3295,0.185761,31.017,-387.101595,-387.094001,-387.093057,-387.133573,9
108109,OCC12CC3CC1C2O3,2.4838,73.73,-0.2248,0.0711,0.2959,0.161468,29.697,-423.019003,-423.011612,-423.010668,-423.050816,9
108110,OCC12CC3CC1N2C3,2.2293,76.9,-0.2407,0.0843,0.325,0.174522,29.836,-403.14633,-403.139027,-403.138083,-403.178128,9
108111,OCC12CC3OC1C2O3,1.6638,65.65,-0.2414,0.0658,0.3071,0.137478,28.128,-458.938844,-458.93167,-458.930726,-458.970783,9
108112,OCC12OC3CC1C2C3,2.2018,73.4,-0.2379,0.0848,0.3227,0.16182,29.484,-423.024408,-423.017141,-423.016197,-423.056147,9
108113,OCC12OC3CC1C2O3,2.2645,65.86,-0.2449,0.0827,0.3277,0.13773,27.928,-458.944693,-458.937664,-458.93672,-458.976355,9
108114,CCC12CC3CC1CC23,0.1655,88.6,-0.2592,0.0888,0.3481,0.208383,32.429,-351.13394,-351.126124,-351.12518,-351.166034,9
108115,CCC12CC3CC1OC23,1.6179,80.96,-0.2365,0.0808,0.3172,0.184206,31.091,-387.057015,-387.049369,-387.048425,-387.089065,9
108116,CCC12CC3OC1CC23,1.709,81.38,-0.236,0.0855,0.3215,0.184058,31.175,-387.054797,-387.047149,-387.046205,-387.086847,9
108117,CCC12NC3CC1OC23,1.2228,77.47,-0.2268,0.071,0.2978,0.172763,30.438,-403.095198,-403.087656,-403.086712,-403.127185,9
108118,CCC12OC3CC1CC23,1.4003,81.1,-0.2349,0.0867,0.3216,0.18435,31.072,-387.060998,-387.053395,-387.052451,-387.092944,9
108119,CCC12OC3CC1NC23,1.242,77.69,-0.23,0.0771,0.3071,0.17295,30.325,-403.103123,-403.095638,-403.094694,-403.135023,9
108120,CCC12OC3CC1OC23,0.3413,73.76,-0.2405,0.0706,0.3111,0.159995,29.75,-422.981844,-422.974409,-422.973464,-423.013772,9
108121,COC12CC3CC1CC23,1.0206,81.74,-0.2388,0.0952,0.334,0.18446,30.918,-387.050128,-387.042526,-387.041582,-387.082052,9
108122,COC12CC3CC1OC23,2.4251,74.16,-0.2393,0.0806,0.3199,0.16026,29.552,-422.97027,-422.962856,-422.961912,-423.002164,9
108123,COC12CC3OC1CC23,1.0996,74.57,-0.2288,0.085,0.3138,0.160131,29.654,-422.969723,-422.962296,-422.961352,-423.001584,9
108124,COC12CN3CC1CC23,1.9725,78.05,-0.2192,0.0871,0.3063,0.172779,30.12,-403.076743,-403.069233,-403.068289,-403.108683,9
108125,OCC12CC3CC1CC23,1.34,81.85,-0.26,0.073,0.3331,0.184923,31.136,-387.053757,-387.046137,-387.045193,-387.08577,9
108126,OCC12CC3CC1CN23,2.5637,77.53,-0.2379,0.0826,0.3205,0.174023,29.775,-403.094232,-403.087071,-403.086127,-403.125652,9
108127,OCC12CC3CC1OC23,1.625,74.2,-0.2386,0.0679,0.3065,0.160807,29.772,-422.976883,-422.969445,-422.9685,-423.008849,9
108128,OCC12CC3OC1CC23,1.9502,74.19,-0.2411,0.0644,0.3055,0.160764,29.822,-422.974994,-422.967601,-422.966656,-423.006885,9
108129,OCC12CN3CC1CC23,2.5009,77.95,-0.2187,0.0668,0.2855,0.173312,30.311,-403.080422,-403.072914,-403.07197,-403.112415,9
108130,OCC12NC3CC1OC23,2.1781,70.3,-0.2385,0.0588,0.2972,0.149711,28.845,-439.015764,-439.008589,-439.007645,-439.047496,9
108131,OCC12OC3CC1CC23,1.9688,73.79,-0.2448,0.0692,0.314,0.161198,29.546,-422.981537,-422.974248,-422.973304,-423.013361,9
108132,OCC12OC3CC1NC23,2.3789,70.42,-0.236,0.0623,0.2983,0.149768,28.83,-439.023367,-439.01619,-439.015245,-439.055144,9
108133,OCC12OC3CC1OC23,1.3976,66.54,-0.2456,0.0554,0.3011,0.136806,28.25,-458.901721,-458.894598,-458.893653,-458.933515,9
108134,CCC12CC3CCC1C23,0.1936,88.58,-0.2425,0.0887,0.3313,0.208106,33.162,-351.150183,-351.141969,-351.141025,-351.182822,9
108135,CCC12CC3COC1C23,1.5733,81.62,-0.2212,0.0879,0.3091,0.183955,31.638,-387.067366,-387.059387,-387.058443,-387.099897,9
108136,CCC12CC3OCC1C23,1.7601,81.31,-0.235,0.0848,0.3198,0.184044,31.636,-387.069973,-387.062009,-387.061064,-387.102459,9
108137,CCC12OC3CCC1C23,1.4801,81.36,-0.2187,0.0836,0.3023,0.183833,31.818,-387.071833,-387.063802,-387.062858,-387.104409,9
108138,CCC12OC3COC1C23,1.9363,74.59,-0.2129,0.076,0.2889,0.159592,30.263,-422.983982,-422.976215,-422.975271,-423.016378,9
108139,COC12CC3CCC1C23,0.9647,81.51,-0.2351,0.0918,0.327,0.1841,31.658,-387.063916,-387.055931,-387.054987,-387.09635,9
108140,COC12CC3COC1C23,0.8956,74.52,-0.2171,0.0935,0.3106,0.159932,30.14,-422.980618,-422.972865,-422.971921,-423.012954,9
108141,COC12CC3OCC1C23,1.4058,74.37,-0.2389,0.0905,0.3294,0.159973,30.151,-422.983207,-422.975461,-422.974516,-423.015521,9
108142,COC12CN3CCC1C23,2.036,77.98,-0.2147,0.0876,0.3023,0.172434,30.744,-403.094109,-403.086285,-403.085341,-403.126437,9
108143,OCC12CC3CCC1C23,1.5816,81.34,-0.2465,0.0685,0.315,0.184767,31.866,-387.070377,-387.062359,-387.061414,-387.102994,9
108144,OCC12CC3CCC1N23,2.2309,77.38,-0.2356,0.0817,0.3172,0.173653,30.633,-403.12132,-403.113637,-403.112693,-403.153496,9
108145,OCC12CC3CCN1C23,2.1431,77.64,-0.2393,0.0777,0.317,0.173281,30.733,-403.112271,-403.104532,-403.103588,-403.144734,9
108146,OCC12CC3COC1C23,1.8923,74.4,-0.2295,0.074,0.3035,0.160745,30.223,-422.988248,-422.980576,-422.979632,-423.020504,9
108147,OCC12CC3OCC1C23,1.1105,74.16,-0.2408,0.0617,0.3024,0.160701,30.33,-422.989833,-422.982081,-422.981137,-423.022247,9
108148,OCC12CN3CCC1C23,2.6497,78.26,-0.2144,0.0718,0.2862,0.173026,30.963,-403.100959,-403.093109,-403.092165,-403.13331,9
108149,OCC12OC3CCC1C23,2.1488,74.05,-0.2287,0.0659,0.2945,0.160654,30.328,-422.99196,-422.984235,-422.983291,-423.024435,9
108150,OCC12OC3COC1C23,1.0704,67.09,-0.218,0.0605,0.2785,0.136353,28.853,-458.901868,-458.894411,-458.893467,-458.934095,9
108151,CCC12CC=C3CC1C23,1.0476,88.84,-0.2051,-0.0277,0.1775,0.18264,32.437,-349.859159,-349.851133,-349.850188,-349.891433,9
108152,CCC12CC=C3CN1C23,0.8875,85.71,-0.2068,-0.0344,0.1724,0.170825,31.823,-365.895759,-365.88776,-365.886816,-365.928091,9
108153,CCC12CN=C3OC1C23,3.9736,76.0,-0.2165,-0.0541,0.1624,0.145717,30.96,-401.811858,-401.803921,-401.802977,-401.844273,9
108154,CNC12CN=C3NC1C23,3.2215,78.04,-0.1988,-0.0343,0.1645,0.147852,30.915,-397.98613,-397.978211,-397.977266,-398.018385,9
108155,CNC12CN=C3OC1C23,4.3394,74.0,-0.2135,-0.0442,0.1693,0.134156,30.823,-417.850564,-417.842558,-417.841614,-417.882986,9
108156,COC12CC=C3CC1C23,1.5224,82.2,-0.2118,-0.0292,0.1826,0.158703,30.886,-385.774234,-385.766445,-385.765501,-385.806333,9
108157,COC12CN=C3NC1C23,2.9158,73.86,-0.2289,-0.0511,0.1778,0.134768,29.803,-417.847925,-417.840239,-417.839295,-417.880054,9
108158,COC12CN=C3OC1C23,3.2745,69.57,-0.2232,-0.0537,0.1696,0.121745,29.491,-437.726164,-437.718431,-437.717487,-437.758405,9
108159,OCC12CC=C3CC1C23,1.33,81.64,-0.2103,-0.0336,0.1768,0.159467,30.991,-385.780731,-385.773027,-385.772083,-385.812732,9
108160,OCC12CC=C3CN1C23,1.0026,78.33,-0.2134,-0.0413,0.1722,0.147899,30.145,-401.817784,-401.810183,-401.809239,-401.849867,9
108161,OCC12CN=C3CC1N23,2.4874,72.6,-0.2398,-0.0481,0.1918,0.136855,28.801,-417.896845,-417.889556,-417.888612,-417.928551,9
108162,OCC12CN=C3OC1C23,3.2891,69.15,-0.2232,-0.0603,0.1629,0.122499,29.517,-437.732308,-437.724724,-437.72378,-437.764304,9
108163,CC1C2C=CCC12CO,1.2619,83.57,-0.223,0.0232,0.2463,0.182748,34.475,-387.085425,-387.076508,-387.075563,-387.118735,9
108164,CC1C2N=COC12CO,1.8819,70.96,-0.2437,0.0104,0.2542,0.147723,31.682,-439.077463,-439.068933,-439.067989,-439.110727,9
108165,CC1N2C=NCC12CO,2.5655,74.8,-0.2404,-0.0009,0.2395,0.160058,32.31,-419.188711,-419.180212,-419.179268,-419.221704,9
108166,CCC12CC=CC1C2C,0.2021,90.23,-0.221,0.024,0.245,0.206053,35.848,-351.164708,-351.155551,-351.154607,-351.198179,9
108167,CCC12CC=CC1C2O,1.5046,82.85,-0.2223,0.0114,0.2336,0.182619,34.456,-387.089274,-387.080493,-387.079549,-387.122313,9
108168,CCC12OC=NC1C2C,1.7917,78.29,-0.2366,0.0185,0.2551,0.170957,33.134,-403.156754,-403.147897,-403.146953,-403.190335,9
108169,CCC12OC=NC1C2O,1.2519,71.24,-0.2396,0.0136,0.2531,0.147185,31.931,-439.078302,-439.069634,-439.06869,-439.111797,9
108170,CN1C2C=CCC12CO,1.7475,79.49,-0.2258,0.0054,0.2313,0.171064,33.485,-403.121482,-403.11276,-403.111816,-403.154885,9
108171,COC12CC=CC1C2C,1.1367,83.36,-0.2252,0.0199,0.2451,0.181854,34.435,-387.078161,-387.069183,-387.068239,-387.111452,9
108172,COC12CC=CC1C2O,1.0759,75.99,-0.2216,0.0073,0.2289,0.158387,33.049,-423.001786,-422.993165,-422.992221,-423.03477,9
108173,OCC12CC=CC1C2O,1.6736,75.66,-0.229,0.006,0.235,0.159439,32.985,-423.011416,-423.002946,-423.002001,-423.044259,9
108174,OCC12NC=NC1C2O,2.6498,68.1,-0.2207,0.0167,0.2374,0.136723,31.445,-455.119896,-455.111655,-455.110711,-455.152718,9
108175,OCC12OC=NC1C2O,0.9016,64.1,-0.2459,0.0078,0.2537,0.123971,30.459,-474.997947,-474.989618,-474.988673,-475.031191,9
108176,CCC12CC(CO1)C=C2,1.2872,82.27,-0.2349,0.0122,0.247,0.184117,32.149,-387.097629,-387.089715,-387.088771,-387.129759,9
108177,CCC12CCC(C1)C=C2,0.2041,89.05,-0.2314,0.0248,0.2562,0.208464,33.507,-351.175238,-351.167122,-351.166178,-351.207453,9
108178,CCC12CCC(O1)C=C2,1.4358,81.74,-0.2424,0.0142,0.2566,0.18415,32.201,-387.101739,-387.093781,-387.092837,-387.133916,9
108179,CCC12COC(C1)C=C2,1.6396,81.73,-0.2356,0.0107,0.2463,0.184232,32.083,-387.092984,-387.085069,-387.084125,-387.125168,9
108180,CCC12COC(O1)C=C2,1.7937,74.31,-0.244,0.0008,0.2449,0.160008,30.682,-423.022633,-423.014915,-423.013971,-423.054705,9
108181,CCC12OCC(O1)C=C2,1.3851,74.59,-0.2426,0.003,0.2455,0.159889,30.767,-423.025824,-423.018105,-423.017161,-423.057867,9
108182,COC12CC(CO1)C=C2,1.3419,75.26,-0.2383,0.0089,0.2472,0.160324,30.515,-423.015605,-423.007941,-423.006997,-423.047625,9
108183,COC12CCC(C1)C=C2,1.1858,82.04,-0.2373,0.0204,0.2577,0.184508,31.97,-387.089685,-387.081801,-387.080857,-387.121781,9
108184,COC12CCC(O1)C=C2,1.5772,74.86,-0.2489,0.0074,0.2563,0.160387,30.513,-423.021584,-423.013901,-423.012956,-423.05359,9
108185,COC12COC(C1)C=C2,1.3695,74.82,-0.2401,0.0057,0.2459,0.160306,30.525,-423.005574,-422.997916,-422.996972,-423.037548,9
108186,OCC12CC(CO1)C=C2,2.4376,74.84,-0.244,0.007,0.2511,0.161276,30.41,-423.020893,-423.01345,-423.012506,-423.052524,9
108187,OCC12CCC(C1)C=C2,1.2614,82.17,-0.2305,0.0268,0.2573,0.18504,32.175,-387.097185,-387.089302,-387.088358,-387.129207,9
108188,OCC12CCC(O1)C=C2,2.4016,74.27,-0.2489,0.0094,0.2583,0.161226,30.525,-423.024446,-423.016916,-423.015972,-423.056223,9
108189,OCC12COC(C1)C=C2,2.6735,74.92,-0.2347,0.0126,0.2472,0.160896,30.703,-423.014587,-423.006936,-423.005991,-423.046509,9
108190,OCC12COC(O1)C=C2,0.9145,66.95,-0.2507,-0.004,0.2467,0.136986,29.07,-458.943924,-458.936606,-458.935662,-458.97563,9
108191,OCC12OCC(O1)C=C2,3.1864,67.34,-0.2536,-0.0076,0.246,0.136817,29.109,-458.945905,-458.93864,-458.937696,-458.977441,9
108192,CCC12CC(CO1)CO2,2.2041,77.4,-0.2431,0.0864,0.3295,0.184264,31.838,-424.247161,-424.239163,-424.238219,-424.279533,9
108193,CCC12CCC(C1)OC2,1.6687,83.83,-0.2347,0.0762,0.3109,0.208362,33.395,-388.313435,-388.305151,-388.304207,-388.346005,9
108194,CCC12CCC(CC1)C2,0.0624,90.89,-0.28,0.0754,0.3553,0.2325,34.819,-352.392494,-352.384,-352.383056,-352.425217,9
108195,CCC12CCC(CC1)O2,1.2607,83.75,-0.2487,0.0749,0.3236,0.20852,33.456,-388.322374,-388.314048,-388.313104,-388.355097,9
108196,CCC12CCC(CO1)C2,1.4323,84.3,-0.2337,0.0798,0.3136,0.208167,33.501,-388.317633,-388.309321,-388.308377,-388.350231,9
108197,CCC12CCC(CO1)O2,1.4609,76.86,-0.2475,0.0812,0.3287,0.184206,32.0,-424.251494,-424.243384,-424.24244,-424.284038,9
108198,CCC12CCC(OC1)O2,1.7514,76.62,-0.248,0.0766,0.3246,0.184503,31.855,-424.247484,-424.239421,-424.238477,-424.280013,9
108199,CCC12COC(C1)OC2,2.6819,76.35,-0.2457,0.0717,0.3175,0.184488,31.717,-424.239911,-424.231897,-424.230952,-424.272448,9
108200,CCC12COC(CO1)C2,1.3481,77.23,-0.2389,0.0821,0.3211,0.184054,32.02,-424.236009,-424.227957,-424.227013,-424.268427,9
108201,COC12CCC(C1)OC2,1.4351,76.96,-0.2388,0.0804,0.3191,0.184417,31.883,-424.226749,-424.21869,-424.217746,-424.259182,9
108202,COC12CCC(CC1)C2,1.059,83.96,-0.2398,0.0758,0.3156,0.208677,33.275,-388.307874,-388.29964,-388.298696,-388.340347,9
108203,COC12CCC(CC1)O2,1.4482,76.83,-0.2521,0.0777,0.3298,0.184666,31.852,-424.241894,-424.233797,-424.232853,-424.274541,9
108204,COC12CCC(CO1)C2,1.4692,77.31,-0.2368,0.0824,0.3191,0.184522,31.806,-424.236539,-424.228514,-424.22757,-424.268898,9
108205,COC12COC(C1)OC2,2.0731,69.59,-0.2492,0.0701,0.3192,0.160567,30.191,-460.150985,-460.143226,-460.142282,-460.183266,9
108206,COC12COC(CO1)C2,0.1947,70.33,-0.2432,0.0848,0.328,0.16027,30.386,-460.153004,-460.145211,-460.144266,-460.185229,9
108207,OCC12CC(CO1)CO2,3.8285,70.01,-0.2514,0.0806,0.332,0.161106,30.301,-460.166745,-460.159105,-460.158161,-460.198774,9
108208,OCC12CCC(C1)OC2,2.6445,77.04,-0.2337,0.0698,0.3034,0.184944,32.08,-424.235056,-424.227,-424.226056,-424.26744,9
108209,OCC12CCC(CC1)C2,1.2875,84.03,-0.2608,0.0759,0.3367,0.209102,33.517,-388.314204,-388.305944,-388.305,-388.346681,9
108210,OCC12CCC(CC1)O2,2.2179,76.39,-0.2593,0.0703,0.3296,0.18561,31.76,-424.246862,-424.239007,-424.238062,-424.279028,9
108211,OCC12CCC(CO1)C2,2.5235,76.89,-0.2437,0.0767,0.3204,0.18527,31.818,-424.240785,-424.232917,-424.231973,-424.272935,9
108212,OCC12CCC(CO1)O2,3.189,69.57,-0.2586,0.0753,0.3339,0.161259,30.29,-460.172054,-460.164428,-460.163484,-460.204043,9
108213,OCC12CCC(OC1)O2,2.1092,69.3,-0.2529,0.0728,0.3258,0.161578,30.164,-460.170924,-460.163336,-460.162392,-460.202882,9
108214,OCC12COC(C1)OC2,3.7775,69.64,-0.2448,0.0614,0.3062,0.161185,30.357,-460.161269,-460.15353,-460.152586,-460.193451,9
108215,OCC12COC(CO1)C2,2.116,69.93,-0.2465,0.0783,0.3248,0.16111,30.359,-460.15866,-460.151027,-460.150082,-460.190679,9
108216,CC12CCC1(CO)C2O,3.0024,78.92,-0.2356,0.0593,0.2948,0.181407,36.47,-424.192186,-424.182548,-424.181603,-424.226422,9
108217,CC12COC1(CO)C2O,1.0155,71.57,-0.226,0.0503,0.2763,0.157681,34.546,-460.10937,-460.100211,-460.099267,-460.142986,9
108218,CC12OCC1(CO)C2O,2.217,71.6,-0.2248,0.0514,0.2762,0.15722,35.007,-460.108756,-460.099306,-460.098362,-460.14321,9
108219,CC1C2(C)CCC12CO,1.209,86.24,-0.2335,0.0703,0.3038,0.204663,38.038,-388.26769,-388.257652,-388.256708,-388.302038,9
108220,CC1C2(C)COC12CO,1.2815,78.85,-0.2289,0.0639,0.2928,0.180558,36.526,-424.185884,-424.175997,-424.175053,-424.22045,9
108221,CC1C2(CO)COC12C,1.652,79.09,-0.2305,0.0668,0.2973,0.180547,36.503,-424.18751,-424.177636,-424.176692,-424.222053,9
108222,CC1C2(O)CCC12CO,0.7571,79.48,-0.2402,0.0704,0.3106,0.180752,36.995,-424.190362,-424.18043,-424.179486,-424.224923,9
108223,CC1C2(O)COC12CO,2.4188,71.89,-0.2329,0.0583,0.2912,0.157013,35.259,-460.108492,-460.0989,-460.097956,-460.143004,9
108224,CCC12CCC1(C)C2C,0.3046,93.61,-0.2312,0.0819,0.3131,0.227776,39.439,-352.34584,-352.335439,-352.334495,-352.380708,9
108225,CCC12CCC1(C)C2O,1.2126,86.49,-0.2292,0.0604,0.2895,0.204156,38.207,-388.270265,-388.260162,-388.259218,-388.304851,9
108226,CCC12CCC1(O)C2C,1.0503,86.28,-0.2355,0.0719,0.3074,0.204302,38.167,-388.270562,-388.260482,-388.259538,-388.305152,9
108227,CCC12CCC1(O)C2O,1.9844,79.15,-0.2294,0.0596,0.2891,0.181029,36.547,-424.194038,-424.184449,-424.183504,-424.228144,9
108228,CCC12COC1(C)C2C,1.8359,86.22,-0.219,0.0719,0.2908,0.203809,37.894,-388.264095,-388.253977,-388.253033,-388.298815,9
108229,CCC12COC1(C)C2O,0.943,79.1,-0.2168,0.064,0.2808,0.18025,36.619,-424.187186,-424.177364,-424.176419,-424.221658,9
108230,CCC12OCC1(C)C2C,1.7414,86.46,-0.2194,0.0788,0.2982,0.203754,37.934,-388.264612,-388.254446,-388.253502,-388.29936,9
108231,CCC12OCC1(C)C2O,0.8203,79.27,-0.2171,0.059,0.2761,0.180267,36.626,-424.187434,-424.177589,-424.176645,-424.221839,9
108232,CCC12OCC1(O)C2C,2.0476,79.24,-0.2218,0.0626,0.2844,0.18011,36.747,-424.18719,-424.177292,-424.176348,-424.221737,9
108233,CCC12OCC1(O)C2O,2.509,72.19,-0.2206,0.0442,0.2648,0.156949,35.08,-460.107821,-460.098431,-460.097486,-460.141821,9
108234,CN1C2(C)CCC12CO,2.5796,83.06,-0.2421,0.0828,0.3249,0.193238,36.635,-404.309725,-404.300128,-404.299184,-404.343494,9
108235,COC12CCC1(C)C2C,0.7822,86.81,-0.2298,0.0861,0.3159,0.203937,37.813,-388.260805,-388.25068,-388.249736,-388.295286,9
108236,COC12CCC1(C)C2O,1.9414,79.57,-0.2268,0.0774,0.3042,0.180632,36.305,-424.184038,-424.17434,-424.173395,-424.218143,9
108237,COC12CCC1(O)C2C,2.0654,79.54,-0.2195,0.0664,0.2859,0.179835,36.818,-424.182584,-424.172439,-424.171495,-424.217639,9
108238,COC12CCC1(O)C2O,2.5971,72.4,-0.2207,0.0644,0.2851,0.157544,34.409,-460.108284,-460.099199,-460.098255,-460.141779,9
108239,COC12COC1(C)C2C,1.9206,79.53,-0.2234,0.0702,0.2936,0.179705,36.41,-424.176652,-424.166701,-424.165757,-424.211127,9
108240,COC12COC1(C)C2O,2.6321,72.32,-0.2196,0.0558,0.2754,0.156321,34.977,-460.097601,-460.088031,-460.087087,-460.131797,9
108241,OCC12CCC1(O)C2O,3.5862,71.38,-0.2424,0.0484,0.2908,0.158286,34.666,-460.115436,-460.106389,-460.105445,-460.148973,9
108242,OCC12NCC1(O)C2O,3.8295,68.56,-0.2187,0.0458,0.2645,0.146782,34.135,-476.151111,-476.142044,-476.141099,-476.184831,9
108243,OCC12OCC1(O)C2O,3.7143,64.51,-0.2266,0.0311,0.2577,0.13353,33.711,-496.026298,-496.017172,-496.016228,-496.06043,9
108244,CC12CCC1(CO)CC2,1.4014,85.15,-0.2568,0.0703,0.3271,0.205037,36.695,-388.267902,-388.258236,-388.257292,-388.303026,9
108245,CC12CCC1(CO)CO2,2.4837,78.1,-0.2358,0.0609,0.2967,0.181261,35.108,-424.194523,-424.185168,-424.184224,-424.228681,9
108246,CC12CCC1(CO)OC2,2.5845,77.76,-0.2429,0.0576,0.3005,0.181789,34.713,-424.196426,-424.187272,-424.186327,-424.230384,9
108247,CC12CNC1(CO)CO2,1.2307,74.42,-0.2314,0.0539,0.2853,0.170677,33.819,-440.238141,-440.229192,-440.228248,-440.271837,9
108248,CC12COC1(CO)CN2,2.7296,74.36,-0.2241,0.055,0.2791,0.170493,34.071,-440.235294,-440.2263,-440.225356,-440.268951,9
108249,CC12COC1(CO)CO2,1.9115,70.84,-0.2487,0.0464,0.2952,0.157796,33.183,-460.119702,-460.110803,-460.109858,-460.153391,9
108250,CCC12CCC1(C)CC2,0.148,92.06,-0.2496,0.0789,0.3285,0.228413,38.005,-352.348029,-352.338122,-352.337178,-352.384489,9
108251,CCC12CCC1(C)CO2,1.6455,85.14,-0.2351,0.074,0.3091,0.204686,36.433,-388.275301,-388.265727,-388.264783,-388.309498,9
108252,CCC12CCC1(C)OC2,1.754,84.92,-0.2348,0.0711,0.3059,0.204639,36.444,-388.274876,-388.265303,-388.264359,-388.309084,9
108253,CCC12CCC1(O)CC2,1.1367,84.96,-0.2424,0.0766,0.319,0.204741,36.999,-388.274948,-388.265216,-388.264272,-388.310026,9
108254,CCC12CCC1(O)CO2,2.1747,78.1,-0.237,0.0609,0.2979,0.180784,35.474,-424.200205,-424.190685,-424.18974,-424.234638,9
108255,CCC12COC1(C)CO2,1.6315,78.09,-0.2397,0.061,0.3006,0.180755,34.855,-424.19929,-424.189976,-424.189032,-424.233255,9
108256,COC12CCC1(C)CC2,0.8805,85.44,-0.2352,0.0871,0.3223,0.204464,36.516,-388.265998,-388.256288,-388.255343,-388.301904,9
108257,COC12CCC1(C)OC2,1.9343,78.39,-0.2369,0.0662,0.3031,0.180507,35.006,-424.19064,-424.181208,-424.180264,-424.224856,9
108258,COC12CCC1(O)CC2,1.8573,78.46,-0.2302,0.0756,0.3059,0.180648,35.522,-424.188684,-424.179192,-424.178248,-424.22311,9
108259,OCC12CCC1(O)CC2,1.0897,78.0,-0.2428,0.0684,0.3112,0.181286,35.717,-424.195072,-424.185503,-424.184559,-424.230211,9
108260,OCC12CCC1(O)CO2,2.5102,70.74,-0.2462,0.048,0.2942,0.158197,33.522,-460.122396,-460.113515,-460.112571,-460.156204,9
108261,CCC12CCC1=CCC2,0.3665,91.82,-0.2191,0.0242,0.2434,0.206963,34.693,-351.14795,-351.139239,-351.138294,-351.180899,9
108262,CCC12CCC1=CCO2,1.2835,84.97,-0.224,0.0093,0.2333,0.18277,33.213,-387.069399,-387.060905,-387.059961,-387.102236,9
108263,CCC12CCC=C1CO2,1.3496,84.39,-0.2331,0.0074,0.2405,0.183081,33.102,-387.066343,-387.057892,-387.056947,-387.0991,9
108264,CCC12COC1=NCC2,3.7393,78.45,-0.2432,0.0155,0.2587,0.172147,31.871,-403.129014,-403.120778,-403.119834,-403.161721,9
108265,CNC12COC1=NCC2,3.079,75.2,-0.2207,0.0078,0.2285,0.160871,31.298,-419.163969,-419.15586,-419.154916,-419.19647,9
108266,COC12CCC1=CCC2,1.2751,85.49,-0.2288,0.0162,0.245,0.182834,33.196,-387.063748,-387.055217,-387.054273,-387.096644,9
108267,COC12CNC1=NCC2,2.1412,76.44,-0.2243,0.0102,0.2345,0.160513,31.396,-419.167993,-419.159816,-419.158871,-419.200562,9
108268,COC12COC1=NCC2,2.6706,72.0,-0.2434,-0.0009,0.2425,0.147947,30.451,-439.041378,-439.033351,-439.032407,-439.07385,9
108269,OCC12CCC1=CCC2,1.0525,84.85,-0.2213,0.0215,0.2429,0.183556,33.364,-387.069876,-387.061384,-387.06044,-387.102713,9
108270,OCC12CCC1=CCO2,2.2965,77.65,-0.2299,0.0011,0.231,0.159822,31.503,-422.992428,-422.984325,-422.983381,-423.025056,9
108271,OCC12CCC=C1CO2,2.3509,77.18,-0.2375,-0.0014,0.2361,0.160128,31.342,-422.98942,-422.981391,-422.980446,-423.021936,9
108272,OCC12COC1=NCC2,2.9252,71.43,-0.248,0.0064,0.2544,0.148888,30.51,-439.053144,-439.045209,-439.044265,-439.085496,9
108273,CCC12CC(=O)C1CO2,2.3081,75.68,-0.2455,-0.0278,0.2177,0.157712,32.504,-423.017608,-423.008935,-423.007991,-423.05122,9
108274,CCC12CCC1C(=N)O2,2.979,80.46,-0.2546,0.0286,0.2832,0.17106,32.917,-403.147056,-403.138442,-403.137498,-403.180406,9
108275,CCC12CCC1C(=O)C2,3.0582,82.58,-0.2351,-0.0175,0.2176,0.181664,34.072,-387.093169,-387.084221,-387.083276,-387.127164,9
108276,CCC12CCC1C(=O)N2,3.9401,79.33,-0.2392,0.0299,0.2691,0.171281,33.181,-403.167086,-403.158417,-403.157473,-403.200434,9
108277,CCC12CCC1C(=O)O2,4.2913,75.17,-0.2665,0.0113,0.2778,0.159126,31.858,-423.05157,-423.043135,-423.042191,-423.084785,9
108278,CCC12CCN1C(=O)C2,3.8426,78.91,-0.2371,-0.0005,0.2366,0.170847,32.838,-403.149744,-403.141137,-403.140193,-403.182991,9
108279,CCC12CNC1C(=N)O2,3.8379,76.98,-0.2336,0.0198,0.2534,0.159551,32.343,-419.178796,-419.170266,-419.169322,-419.212085,9
108280,CCC12CNC1C(=O)O2,5.1699,71.61,-0.2374,0.0033,0.2407,0.147597,31.306,-439.08271,-439.074355,-439.073411,-439.115864,9
108281,CCC12COC1C(=N)N2,4.3066,77.8,-0.2336,0.0159,0.2495,0.159402,32.477,-419.175009,-419.166454,-419.16551,-419.208282,9
108282,CCC12COC1C(=N)O2,3.6117,73.53,-0.2589,0.0043,0.2632,0.147118,31.214,-439.059737,-439.051387,-439.050443,-439.092943,9
108283,CCC12COC1C(=O)C2,3.9425,75.47,-0.2337,-0.0345,0.1991,0.15789,32.354,-423.007993,-422.999318,-422.998373,-423.041645,9
108284,CCC12COC1C(=O)N2,4.788,72.35,-0.2374,0.0084,0.2458,0.147364,31.496,-439.080148,-439.071739,-439.070795,-439.113362,9
108285,CCC12COC1C(=O)O2,4.4792,68.18,-0.2595,-0.0129,0.2466,0.135137,30.191,-458.962614,-458.95443,-458.953486,-458.995708,9
108286,COC12CCC1C(=O)C2,3.2707,75.92,-0.2382,-0.0202,0.218,0.157618,32.591,-423.008972,-423.000265,-422.999321,-423.042699,9
108287,COC12CNC1C(=O)C2,3.7927,72.4,-0.2232,-0.022,0.2012,0.146252,32.02,-439.042149,-439.03356,-439.032616,-439.075554,9
108288,COC12COC1C(=O)C2,4.1223,68.91,-0.238,-0.0379,0.2,0.133743,30.903,-458.921381,-458.912921,-458.911977,-458.954832,9
108289,OCC12CC(=O)C1CO2,2.0389,68.38,-0.2512,-0.0335,0.2177,0.134724,30.848,-458.938281,-458.930005,-458.929061,-458.971614,9
108290,OCC12CCC1C(=N)O2,1.433,73.21,-0.2607,0.0207,0.2814,0.147919,31.368,-439.067447,-439.059181,-439.058237,-439.100605,9
108291,OCC12CCC1C(=O)C2,3.4886,75.73,-0.2361,-0.0181,0.2179,0.158222,32.745,-423.013426,-423.00468,-423.003736,-423.047433,9
108292,OCC12CCC1C(=O)N2,2.2948,72.11,-0.2471,0.0203,0.2673,0.148014,31.772,-439.086919,-439.078498,-439.077553,-439.120266,9
108293,OCC12CCC1C(=O)O2,3.0567,68.02,-0.2746,0.003,0.2776,0.135945,30.318,-458.971929,-458.963829,-458.962884,-459.004998,9
108294,OCC12CCN1C(=O)C2,3.8662,71.99,-0.2396,-0.0021,0.2374,0.147294,31.583,-439.069229,-439.060771,-439.059827,-439.102577,9
108295,OCC12CNC1C(=N)O2,2.2545,69.8,-0.2377,0.0124,0.2501,0.136439,30.772,-455.098945,-455.090782,-455.089837,-455.131999,9
108296,OCC12CNC1C(=O)N2,3.1329,68.7,-0.2262,0.0153,0.2415,0.136451,31.297,-455.118964,-455.1106,-455.109655,-455.152275,9
108297,OCC12CNC1C(=O)O2,3.8375,64.54,-0.2422,-0.0046,0.2376,0.124424,29.761,-475.002842,-474.994829,-474.993885,-475.035832,9
108298,OCC12COC1C(=N)N2,3.03,70.55,-0.2419,0.0067,0.2486,0.136214,30.976,-455.094591,-455.086321,-455.085376,-455.127853,9
108299,OCC12COC1C(=N)O2,2.0495,66.39,-0.2658,-0.003,0.2628,0.12399,29.667,-474.979309,-474.971321,-474.970376,-475.012257,9
108300,OCC12COC1C(=O)C2,4.3922,68.76,-0.2345,-0.0353,0.1993,0.134455,31.011,-458.927951,-458.919491,-458.918547,-458.961591,9
108301,OCC12COC1C(=O)N2,3.3779,65.28,-0.2442,-0.0002,0.2441,0.124036,30.134,-474.999297,-474.991114,-474.99017,-475.032517,9
108302,OCC12COC1C(=O)O2,2.9056,61.15,-0.2664,-0.0207,0.2457,0.111973,28.651,-494.88214,-494.874305,-494.873361,-494.915027,9
108303,CC1CC2(CO)CCC12,1.4051,85.56,-0.2574,0.0711,0.3285,0.205584,36.228,-388.264419,-388.254942,-388.253998,-388.298762,9
108304,CC1CC2(CO)COC12,2.4887,78.46,-0.239,0.06,0.299,0.181878,34.417,-424.188601,-424.179389,-424.178445,-424.222801,9
108305,CC1CC2(CO)OCC12,2.4874,77.96,-0.2422,0.0629,0.3051,0.182332,34.16,-424.19245,-424.183464,-424.18252,-424.226426,9
108306,CC1NC2(CO)COC12,1.2716,74.91,-0.2246,0.0445,0.2691,0.170571,33.812,-440.230668,-440.221688,-440.220743,-440.264451,9
108307,CC1OC2(CO)CCC12,2.5478,78.12,-0.2414,0.0668,0.3082,0.182114,34.338,-424.197781,-424.188771,-424.187827,-424.231711,9
108308,CC1OC2(CO)CNC12,2.5305,74.95,-0.2262,0.0628,0.289,0.170829,33.634,-440.23643,-440.227588,-440.226644,-440.270015,9
108309,CC1OC2(CO)COC12,1.6595,71.17,-0.2508,0.0495,0.3003,0.158295,32.599,-460.11871,-460.10999,-460.109045,-460.152307,9
108310,CCC12CC(C)C1CO2,1.6468,85.34,-0.2351,0.0747,0.3098,0.205115,35.928,-388.271124,-388.261675,-388.260731,-388.305502,9
108311,CCC12CC(O)C1CO2,1.1691,77.74,-0.2437,0.0646,0.3083,0.18166,34.631,-424.196422,-424.187243,-424.186299,-424.231122,9
108312,CCC12CCC1C(C)C2,0.1747,92.47,-0.2539,0.0805,0.3344,0.229053,37.524,-352.344093,-352.334438,-352.333494,-352.378401,9
108313,CCC12CCC1C(C)O2,1.456,85.42,-0.2336,0.0777,0.3113,0.20508,36.032,-388.276084,-388.266682,-388.265738,-388.310238,9
108314,CCC12CCC1C(O)C2,1.3533,85.19,-0.2462,0.0734,0.3196,0.205587,36.281,-388.270054,-388.260676,-388.259732,-388.304038,9
108315,CCC12CN(C)C1CO2,1.982,83.07,-0.209,0.0702,0.2792,0.193316,35.022,-404.303882,-404.294612,-404.293668,-404.337788,9
108316,CCC12COC1C(C)C2,1.8129,85.25,-0.2381,0.0674,0.3055,0.205353,35.719,-388.268652,-388.259266,-388.258322,-388.302766,9
108317,CCC12COC1C(C)O2,1.3366,78.36,-0.2412,0.0585,0.2997,0.181304,34.27,-424.197904,-424.188793,-424.187849,-424.231698,9
108318,CCC12COC1C(O)C2,3.0868,78.21,-0.2388,0.0577,0.2965,0.181598,34.588,-424.188053,-424.178844,-424.1779,-424.222148,9
108319,CN1CC2(CO)OCC12,2.4118,75.83,-0.2144,0.0577,0.2721,0.170249,33.372,-440.225194,-440.216284,-440.21534,-440.25897,9
108320,COC12CCC1C(C)C2,0.8998,85.72,-0.2358,0.0821,0.3179,0.205073,36.043,-388.261093,-388.25168,-388.250736,-388.295149,9
108321,COC12CCC1C(O)C2,1.7108,78.46,-0.2349,0.0696,0.3045,0.181571,34.795,-424.186973,-424.177831,-424.176887,-424.220763,9
108322,COC12CCC1N(C)C2,1.5524,83.07,-0.2006,0.0774,0.278,0.193208,35.098,-404.295905,-404.286594,-404.28565,-404.329806,9
108323,COC12COC1C(C)C2,2.0161,78.52,-0.2388,0.0612,0.3,0.181354,34.234,-424.183226,-424.174074,-424.173129,-424.217126,9
108324,COC12COC1C(O)C2,3.2033,71.56,-0.24,0.0517,0.2916,0.157527,33.117,-460.102432,-460.093433,-460.092489,-460.136434,9
108325,OCC12CC(O)C1CO2,1.3441,70.44,-0.2495,0.0554,0.3049,0.158788,32.864,-460.117634,-460.108901,-460.107957,-460.15209,9
108326,OCC12CCC1C(O)C2,2.2947,77.55,-0.2549,0.0608,0.3157,0.182283,34.963,-424.191099,-424.18195,-424.181006,-424.225042,9
108327,OCC12COC1C(O)C2,1.6419,70.56,-0.2515,0.0479,0.2994,0.159168,32.511,-460.11593,-460.107372,-460.106428,-460.14941,9
108328,CCC12CCC1C1CC21,0.2588,88.08,-0.2296,0.0848,0.3145,0.206724,34.207,-351.10849,-351.100102,-351.099158,-351.141005,9
108329,CCC12CCC1C1NC21,1.5712,85.17,-0.2212,0.0797,0.301,0.195151,33.488,-367.150387,-367.142067,-367.141123,-367.182922,9
108330,CCC12CCC1C1OC21,1.7872,81.07,-0.2502,0.0718,0.3219,0.182275,32.796,-387.035095,-387.026794,-387.02585,-387.067777,9
108331,CCC12CCC1N1CC21,1.6597,84.46,-0.2175,0.0752,0.2927,0.195033,33.386,-367.146028,-367.137741,-367.136797,-367.178536,9
108332,CCC12COC1C1CC21,1.9629,80.72,-0.243,0.0676,0.3106,0.182975,32.441,-387.03194,-387.023796,-387.022852,-387.064414,9
108333,CCC12COC1C1CN21,0.6143,77.65,-0.2305,0.0493,0.2798,0.17117,31.652,-403.071807,-403.063795,-403.062851,-403.104158,9
108334,CCC12COC1C1NC21,3.104,77.56,-0.2278,0.0643,0.2922,0.171413,31.67,-403.067583,-403.059563,-403.058619,-403.100007,9
108335,CCC12COC1C1OC21,3.0527,73.48,-0.2421,0.0536,0.2958,0.158668,30.9,-422.951376,-422.943452,-422.942508,-422.983752,9
108336,CCC12OCC1C1CC21,1.7462,80.88,-0.2399,0.0733,0.3132,0.182847,32.57,-387.036377,-387.028201,-387.027257,-387.068919,9
108337,CCC12OCC1C1NC21,2.9426,77.7,-0.2264,0.0693,0.2957,0.171323,31.782,-403.07203,-403.064013,-403.063069,-403.10441,9
108338,CCC12OCC1C1OC21,2.7634,74.16,-0.2409,0.0558,0.2967,0.158524,31.043,-422.957441,-422.949467,-422.948523,-422.989885,9
108339,CCC12OCC1N1CC21,0.7909,77.36,-0.2281,0.0561,0.2842,0.171089,31.746,-403.072153,-403.06409,-403.063146,-403.104665,9
108340,CNC12COC1C1NC21,2.959,74.56,-0.2142,0.0622,0.2765,0.160089,31.083,-419.104716,-419.096822,-419.095878,-419.136959,9
108341,COC12CCC1C1CC21,1.1884,81.18,-0.2234,0.0787,0.3021,0.182771,32.672,-387.024539,-387.016378,-387.015433,-387.056955,9
108342,COC12CCC1C1NC21,1.4593,78.34,-0.225,0.0713,0.2963,0.171187,31.983,-403.06536,-403.057285,-403.056341,-403.097664,9
108343,COC12CCC1C1OC21,1.0772,74.29,-0.2412,0.0717,0.313,0.158344,31.28,-422.949432,-422.941383,-422.940439,-422.981846,9
108344,COC12CCC1N1CC21,0.5386,77.62,-0.2192,0.0707,0.2899,0.171003,31.879,-403.061503,-403.053418,-403.052474,-403.093985,9
108345,COC12COC1C1CC21,2.2447,73.93,-0.2371,0.0619,0.299,0.159004,30.91,-422.946043,-422.938143,-422.937198,-422.978337,9
108346,COC12COC1C1NC21,3.6099,70.82,-0.2329,0.0565,0.2894,0.147321,30.2,-438.980833,-438.97303,-438.972086,-439.013098,9
108347,COC12COC1C1OC21,3.279,66.78,-0.2397,0.0485,0.2883,0.134515,29.463,-458.863914,-458.856175,-458.855231,-458.896201,9
108348,OCC12CCC1C1CC21,1.3566,81.38,-0.2272,0.0739,0.3011,0.183216,32.934,-387.029907,-387.021719,-387.020775,-387.062302,9
108349,OCC12CCC1C1CN21,2.6434,77.68,-0.2312,0.0636,0.2948,0.172225,31.562,-403.073546,-403.065744,-403.0648,-403.105643,9
108350,OCC12CCC1C1NC21,0.9065,77.87,-0.2254,0.0647,0.2901,0.171913,32.082,-403.072116,-403.06405,-403.063106,-403.104587,9
108351,OCC12CCC1C1OC21,1.5964,73.84,-0.2533,0.0572,0.3104,0.159081,31.369,-422.95634,-422.948326,-422.947382,-422.988858,9
108352,OCC12CCC1N1CC21,2.0915,77.23,-0.2235,0.0644,0.2879,0.171702,32.027,-403.068515,-403.06051,-403.059566,-403.100747,9
108353,OCC12COC1C1CC21,2.6098,74.09,-0.2405,0.0665,0.307,0.159486,31.148,-422.952621,-422.944692,-422.943747,-422.984951,9
108354,OCC12COC1C1CN21,1.4441,70.54,-0.2427,0.0404,0.2831,0.148383,29.812,-438.994067,-438.986519,-438.985575,-439.026091,9
108355,OCC12COC1C1NC21,3.3125,70.86,-0.2254,0.063,0.2884,0.147897,30.391,-438.988726,-438.980916,-438.979972,-439.021006,9
108356,OCC12COC1C1OC21,3.6949,66.83,-0.2414,0.0546,0.2959,0.135155,29.611,-458.872454,-458.864729,-458.863785,-458.904728,9
108357,OCC12OCC1C1CC21,1.3655,74.09,-0.2399,0.0575,0.2974,0.159306,31.33,-422.956013,-422.948028,-422.947084,-422.988426,9
108358,OCC12OCC1C1NC21,2.4504,70.87,-0.2249,0.0546,0.2795,0.147768,30.548,-438.991965,-438.984117,-438.983172,-439.024311,9
108359,OCC12OCC1C1OC21,2.8079,66.9,-0.2478,0.0451,0.2929,0.135585,29.342,-458.878671,-458.871104,-458.87016,-458.91086,9
108360,OCC12OCC1N1CC21,1.4183,70.14,-0.2323,0.0444,0.2768,0.147776,30.391,-438.992154,-438.98439,-438.983446,-439.024356,9
108361,CC1(C)C2CCC12CO,1.372,86.6,-0.2397,0.0752,0.3149,0.20469,37.913,-388.261927,-388.252066,-388.251121,-388.296014,9
108362,CC1(C)C2COC12CO,1.8887,78.72,-0.237,0.0739,0.3109,0.181007,36.079,-424.185316,-424.175864,-424.174919,-424.218996,9
108363,CC1(C)C2OCC12CO,2.9804,79.17,-0.2245,0.0691,0.2936,0.180602,36.327,-424.177634,-424.167977,-424.167033,-424.211755,9
108364,CC1(C)N2CCC12CO,2.0792,82.04,-0.2302,0.0766,0.3068,0.193573,36.705,-404.306606,-404.297133,-404.296189,-404.340323,9
108365,CC1(O)C2CCC12CO,2.9031,78.4,-0.2397,0.062,0.3017,0.181348,36.459,-424.190274,-424.180823,-424.179879,-424.224006,9
108366,CC1(O)C2COC12CO,3.9262,71.32,-0.2335,0.0563,0.2898,0.156969,35.078,-460.107374,-460.098048,-460.097104,-460.141208,9
108367,CC1(O)C2OCC12CO,1.9844,71.52,-0.2267,0.0628,0.2896,0.15704,35.178,-460.104359,-460.095026,-460.094082,-460.138064,9
108368,CCC12CCC1C2(C)C,0.217,93.03,-0.2376,0.0789,0.3165,0.22816,39.165,-352.341325,-352.331264,-352.330319,-352.375595,9
108369,CCC12CCC1C2(C)O,1.194,86.03,-0.2351,0.073,0.3081,0.204178,38.194,-388.268215,-388.258307,-388.257362,-388.302514,9
108370,CCC12COC1C2(C)C,1.8188,85.54,-0.2249,0.0684,0.2933,0.203982,37.645,-388.25762,-388.247685,-388.246741,-388.292176,9
108371,CCC12COC1C2(C)O,0.8084,78.52,-0.2208,0.0657,0.2864,0.180145,36.607,-424.18295,-424.173244,-424.1723,-424.217279,9
108372,CCC12OCC1C2(C)C,1.4847,86.0,-0.2247,0.0752,0.2999,0.20413,37.648,-388.262963,-388.253108,-388.252164,-388.297114,9
108373,CCC12OCC1C2(C)O,2.1056,79.07,-0.2272,0.0701,0.2973,0.180166,36.663,-424.187919,-424.17823,-424.177285,-424.222004,9
108374,COC12CCC1C2(C)C,0.9275,86.04,-0.2296,0.0808,0.3104,0.204044,37.714,-388.25673,-388.246848,-388.245903,-388.290737,9
108375,COC12CCC1C2(C)O,1.9099,78.69,-0.223,0.0762,0.2992,0.180581,36.386,-424.182645,-424.173098,-424.172154,-424.216423,9
108376,COC12COC1C2(C)C,2.0772,78.62,-0.2277,0.0664,0.2941,0.179883,36.222,-424.170367,-424.160637,-424.159693,-424.204431,9
108377,COC12COC1C2(C)O,0.6909,71.98,-0.2185,0.0643,0.2828,0.156006,35.074,-460.090998,-460.081518,-460.080573,-460.125101,9
108378,CCC12CCC1C2C#C,1.0239,89.18,-0.2378,0.0518,0.2896,0.181437,35.626,-349.902247,-349.892975,-349.892031,-349.936129,9
108379,CCC12CCC1C2C#N,4.423,83.56,-0.2749,0.0333,0.3082,0.171293,33.446,-366.011039,-366.002141,-366.001197,-366.04477,9
108380,CCC12CCN1C2C#C,1.6326,85.6,-0.2264,0.0322,0.2586,0.16969,34.805,-365.940342,-365.931198,-365.930254,-365.974179,9
108381,CCC12CCN1C2C#N,3.6648,80.03,-0.252,0.0112,0.2632,0.15947,32.682,-382.046829,-382.038054,-382.03711,-382.080485,9
108382,CCC12CNC1C2C#N,5.6848,80.16,-0.2304,0.0355,0.2658,0.159746,32.867,-382.040646,-382.031811,-382.030867,-382.074432,9
108383,CCC12COC1C2C#C,2.1778,81.96,-0.2296,0.0478,0.2774,0.157243,34.074,-385.814126,-385.805047,-385.804103,-385.848063,9
108384,CCC12COC1C2C#N,5.1746,76.45,-0.2557,0.0278,0.2834,0.147052,31.925,-401.921894,-401.913191,-401.912247,-401.955657,9
108385,CCC12OCC1C2C#C,1.749,82.31,-0.2284,0.0489,0.2773,0.157269,34.117,-385.818742,-385.809675,-385.80873,-385.852591,9
108386,CCC12OCC1C2C#N,4.9585,76.83,-0.2546,0.029,0.2837,0.147036,31.988,-401.926671,-401.917971,-401.917027,-401.960367,9
108387,CNC12CNC1C2C#N,5.6067,77.45,-0.2302,0.036,0.2662,0.148237,32.461,-398.075768,-398.066962,-398.066018,-398.109613,9
108388,CNC12COC1C2C#N,5.3027,73.81,-0.2408,0.0284,0.2693,0.135563,31.545,-417.956614,-417.947951,-417.947007,-417.990351,9
108389,COC12CCC1C2C#C,0.7016,82.28,-0.2299,0.0499,0.2799,0.157367,34.155,-385.815983,-385.806917,-385.805973,-385.849723,9
108390,COC12CCC1C2C#N,3.4961,76.87,-0.2592,0.0311,0.2903,0.14715,32.007,-401.924494,-401.915793,-401.914849,-401.958086,9
108391,COC12CNC1C2C#N,4.6961,73.46,-0.2394,0.0327,0.272,0.135623,31.422,-417.953032,-417.944399,-417.943455,-417.986643,9
108392,COC12COC1C2C#C,2.075,75.1,-0.2315,0.0448,0.2763,0.133187,32.601,-421.725424,-421.716571,-421.715627,-421.759115,9
108393,COC12COC1C2C#N,4.3429,69.82,-0.2596,0.0246,0.2842,0.122928,30.485,-437.832822,-437.824326,-437.823381,-437.866386,9
108394,OCC12CCC1C2C#C,1.2551,81.96,-0.2459,0.0442,0.2901,0.15823,34.19,-385.822961,-385.813987,-385.813043,-385.856632,9
108395,OCC12CCC1C2C#N,3.7223,76.44,-0.2741,0.0256,0.2997,0.14799,32.062,-401.930754,-401.922137,-401.921193,-401.96428,9
108396,OCC12CCN1C2C#C,1.2958,78.42,-0.2347,0.0251,0.2598,0.146412,33.406,-401.859571,-401.850707,-401.849763,-401.893235,9
108397,OCC12CCN1C2C#N,2.303,72.93,-0.2604,0.0039,0.2643,0.136092,31.334,-417.965155,-417.956637,-417.955693,-417.998691,9
108398,OCC12CNC1C2C#N,4.8592,73.14,-0.2359,0.0276,0.2635,0.136427,31.481,-417.960471,-417.951918,-417.950974,-417.994059,9
108399,OCC12COC1C2C#C,1.3817,74.89,-0.2367,0.0394,0.2761,0.134065,32.603,-421.734448,-421.72569,-421.724746,-421.768125,9
108400,OCC12COC1C2C#N,4.2645,69.47,-0.2617,0.0193,0.281,0.123781,30.507,-437.84119,-437.832786,-437.831841,-437.874724,9
108401,OCC12NCC1C2C#N,4.8952,73.3,-0.2367,0.0283,0.265,0.136318,31.534,-417.962145,-417.953591,-417.952647,-417.995728,9
108402,OCC12OCC1C2C#C,0.6516,74.99,-0.2333,0.0443,0.2776,0.134048,32.705,-421.73716,-421.728411,-421.727467,-421.770761,9
108403,OCC12OCC1C2C#N,3.6671,69.55,-0.259,0.025,0.284,0.123694,30.668,-437.844787,-437.836348,-437.835403,-437.878325,9
108404,CCC12CCC1C2C=O,3.5215,84.22,-0.2341,-0.0169,0.2173,0.181659,34.445,-387.078449,-387.069229,-387.068285,-387.112758,9
108405,CCC12CCC1N2C=O,3.9136,81.79,-0.2348,0.0065,0.2413,0.170052,33.548,-403.132331,-403.123258,-403.122313,-403.166343,9
108406,CCC12CCN1C2C=O,2.3157,80.84,-0.24,-0.0345,0.2054,0.169864,33.569,-403.116187,-403.107097,-403.106153,-403.150263,9
108407,CCC12COC1C2C=O,3.6575,76.81,-0.2332,-0.0209,0.2124,0.157535,32.872,-422.99241,-422.983403,-422.982459,-423.026685,9
108408,CCC12OCC1C2C=O,3.5391,77.22,-0.2328,-0.0198,0.213,0.157538,32.941,-422.997079,-422.988072,-422.987128,-423.031271,9
108409,C[NH2+]C12COC1[C-]2C=O,11.9434,82.17,-0.1718,-0.0027,0.1691,0.146047,32.576,-438.941668,-438.932617,-438.931673,-438.976004,9
108410,COC12CCC1C2C=O,2.9424,77.71,-0.2356,-0.019,0.2166,0.157716,32.911,-422.99191,-422.982942,-422.981998,-423.025943,9
108411,COC12C[NH2+]C1[C-]2C=O,2.9921,76.38,-0.2427,-0.0683,0.1744,0.143925,35.582,-439.015748,-439.005428,-439.004484,-439.05168,9
108412,OCC12CCC1C2C=O,2.8994,77.07,-0.2425,-0.0248,0.2177,0.158575,32.959,-422.998909,-422.990028,-422.989084,-423.032916,9
108413,OCC12CCC1N2C=O,2.3745,73.04,-0.2559,-0.0064,0.2496,0.146953,31.927,-439.055691,-439.046941,-439.045997,-439.08962,9
108414,OCC12CCN1C2C=O,1.6848,73.6,-0.2464,-0.0384,0.208,0.146591,32.213,-439.034421,-439.025564,-439.024619,-439.068499,9
108415,OCC12COC1C2C=O,2.5186,69.78,-0.2414,-0.029,0.2124,0.13436,31.402,-458.912512,-458.903835,-458.902891,-458.946504,9
108416,OCC12OCC1C2C=O,2.418,69.85,-0.2377,-0.0248,0.2129,0.134219,31.582,-458.915006,-458.906272,-458.905327,-458.94905,9
108417,CCC12CC=CC1CO2,1.4495,82.72,-0.2395,0.0208,0.2603,0.183409,32.584,-387.093891,-387.08558,-387.084635,-387.126574,9
108418,CCC12CCC1C=CC2,0.1433,89.71,-0.2329,0.0285,0.2615,0.207189,34.236,-351.166429,-351.157841,-351.156897,-351.199346,9
108419,CCC12CCC1N=CO2,1.818,77.95,-0.2406,0.0228,0.2634,0.172046,31.647,-403.164511,-403.156253,-403.155309,-403.197504,9
108420,CCC12COC1C=CC2,1.998,82.07,-0.2387,0.0128,0.2516,0.18356,32.452,-387.088028,-387.079706,-387.078762,-387.120812,9
108421,COC12CCC1C=CC2,1.021,83.07,-0.2338,0.0255,0.2593,0.18307,32.793,-387.082499,-387.074063,-387.073118,-387.115571,9
108422,COC12COC1C=CC2,2.3923,75.52,-0.2424,0.009,0.2514,0.159356,31.03,-423.002293,-422.994146,-422.993202,-423.035028,9
108423,OCC12CC=CC1CO2,2.2874,75.44,-0.2472,0.0155,0.2627,0.16045,30.838,-423.016783,-423.008876,-423.007931,-423.049262,9
108424,OCC12CCC1C=CC2,1.3136,82.91,-0.2328,0.0285,0.2614,0.183705,32.94,-387.088173,-387.079766,-387.078822,-387.12108,9
108425,OCC12CCC1N=CO2,0.301,70.72,-0.2474,0.0146,0.262,0.148938,30.09,-439.085856,-439.077962,-439.077018,-439.118593,9
108426,OCC12COC1C=CC2,2.3081,75.3,-0.2392,0.0129,0.252,0.160094,31.151,-423.00946,-423.001321,-423.000377,-423.042248,9
108427,CCC12CCC1CC2=O,2.703,82.41,-0.2325,-0.0169,0.2156,0.181812,34.043,-387.09417,-387.085145,-387.084201,-387.12828,9
108428,CCC12CCC1NC2=O,3.4805,79.1,-0.238,0.032,0.27,0.171504,33.08,-403.166505,-403.157789,-403.156845,-403.199851,9
108429,CCC12CCC1OC2=N,2.5159,79.68,-0.2574,0.0297,0.2871,0.171285,32.78,-403.143608,-403.134996,-403.134052,-403.176884,9
108430,CCC12CCC1OC2=O,4.0457,74.55,-0.2649,0.0121,0.277,0.159325,31.734,-423.048091,-423.039622,-423.038678,-423.081328,9
108431,CCC12CCN1CC2=O,1.846,78.76,-0.231,-0.0276,0.2034,0.170138,33.129,-403.128551,-403.11971,-403.118766,-403.162347,9
108432,CCC12COC1CC2=O,1.9279,75.24,-0.2436,-0.0282,0.2155,0.157982,32.347,-423.014332,-423.005624,-423.00468,-423.047955,9
108433,CCC12NCC1OC2=N,3.3232,76.32,-0.2338,0.0239,0.2577,0.159817,32.196,-419.177897,-419.169422,-419.168478,-419.210944,9
108434,CCC12NCC1OC2=O,4.8796,71.16,-0.2379,0.007,0.2449,0.147808,31.194,-439.082061,-439.073711,-439.072767,-439.115095,9
108435,CCC12OCC1CC2=O,3.3855,75.75,-0.2308,-0.031,0.1997,0.158011,32.404,-423.014644,-423.005938,-423.004994,-423.048193,9
108436,CCC12OCC1NC2=N,3.6303,77.6,-0.233,0.021,0.254,0.159516,32.503,-419.179427,-419.17086,-419.169916,-419.212529,9
108437,CCC12OCC1NC2=O,4.047,72.5,-0.2362,0.0128,0.249,0.147493,31.503,-439.085035,-439.076588,-439.075644,-439.118155,9
108438,CCC12OCC1OC2=N,2.8043,73.11,-0.2583,0.0083,0.2666,0.14724,31.189,-439.061417,-439.053079,-439.052134,-439.09447,9
108439,CCC12OCC1OC2=O,3.9651,67.99,-0.2587,-0.0089,0.2498,0.135235,30.181,-458.964725,-458.956514,-458.95557,-458.997772,9
108440,CNC12CCC1OC2=N,1.6874,76.52,-0.2253,0.0255,0.2508,0.160101,32.148,-419.179375,-419.170843,-419.169899,-419.212605,9
108441,CNC12CCC1OC2=O,3.2751,71.41,-0.2273,0.0077,0.235,0.148103,31.13,-439.083375,-439.074981,-439.074037,-439.116567,9
108442,CNC12COC1CC2=O,1.2772,72.47,-0.2175,-0.031,0.1865,0.146789,31.731,-439.04902,-439.040402,-439.039458,-439.0826,9
108443,COC12CCC1CC2=O,2.1867,75.73,-0.2221,-0.0249,0.1972,0.157725,32.637,-423.006931,-422.998089,-422.997145,-423.040897,9
108444,COC12CCC1NC2=O,2.9225,72.36,-0.2276,0.0234,0.251,0.147422,31.652,-439.078266,-439.069724,-439.06878,-439.111531,9
108445,COC12CCC1OC2=N,1.9841,73.04,-0.2485,0.0208,0.2693,0.147207,31.334,-439.05549,-439.047079,-439.046135,-439.088615,9
108446,COC12CCC1OC2=O,3.5565,67.94,-0.2491,0.0029,0.252,0.135179,30.326,-458.959019,-458.950721,-458.949777,-458.992171,9
108447,COC12CNC1CC2=O,2.5043,72.34,-0.2221,-0.0288,0.1933,0.14635,31.996,-439.043609,-439.034889,-439.033945,-439.077356,9
108448,COC12COC1CC2=O,0.9267,68.64,-0.2339,-0.0366,0.1972,0.133802,30.973,-458.925038,-458.916483,-458.915539,-458.958601,9
108449,OCC12CCC1CC2=O,3.2875,75.29,-0.2447,-0.0282,0.2165,0.159037,32.178,-423.017009,-423.008494,-423.00755,-423.050501,9
108450,OCC12CCC1NC2=O,4.2567,72.01,-0.2513,0.0223,0.2736,0.148638,31.28,-439.088954,-439.080704,-439.07976,-439.121873,9
108451,OCC12CCC1OC2=N,2.8249,72.67,-0.2598,0.0186,0.2784,0.14857,30.821,-439.066876,-439.058807,-439.057862,-439.099596,9
108452,OCC12CCC1OC2=O,3.5935,67.52,-0.2743,0.0017,0.276,0.136382,29.987,-458.969334,-458.961299,-458.960355,-459.002207,9
108453,OCC12CCN1CC2=O,2.4135,71.72,-0.2394,-0.0391,0.2003,0.147201,31.388,-439.049685,-439.041298,-439.040353,-439.083017,9
108454,OCC12COC1CC2=O,2.0257,68.22,-0.2557,-0.0401,0.2157,0.135108,30.523,-458.936228,-458.928001,-458.927057,-458.969371,9
108455,OCC12NCC1NC2=O,4.5906,68.64,-0.2261,0.0201,0.2462,0.136896,30.878,-455.123459,-455.115246,-455.114302,-455.156415,9
108456,OCC12NCC1OC2=N,3.286,69.33,-0.2364,0.0143,0.2507,0.136791,30.409,-455.100391,-455.092369,-455.091425,-455.133103,9
108457,OCC12NCC1OC2=O,4.2218,64.18,-0.2414,-0.0014,0.24,0.124547,29.624,-475.002594,-474.99457,-474.993626,-475.035622,9
108458,OCC12OCC1CC2=O,2.7622,68.12,-0.238,-0.0406,0.1974,0.134834,30.867,-458.934783,-458.926413,-458.925469,-458.968223,9
108459,OCC12OCC1NC2=N,5.3311,70.58,-0.2435,0.0106,0.2541,0.136513,30.708,-455.100531,-455.092464,-455.09152,-455.13307,9
108460,OCC12OCC1NC2=O,3.6579,65.01,-0.243,0.0051,0.2481,0.124166,30.074,-475.004934,-474.996775,-474.995831,-475.038027,9
108461,OCC12OCC1OC2=N,3.7287,66.07,-0.259,-0.0034,0.2556,0.124221,29.386,-474.981117,-474.973276,-474.972332,-475.01362,9
108462,OCC12OCC1OC2=O,3.0908,60.63,-0.2638,-0.0176,0.2462,0.111946,28.718,-494.884124,-494.876234,-494.87529,-494.917002,9
108463,CC1CC2CCC12CO,1.4084,85.23,-0.2584,0.0679,0.3262,0.205483,36.273,-388.264917,-388.255416,-388.254472,-388.299284,9
108464,CC1CC2COC12CO,2.3299,77.71,-0.243,0.0583,0.3014,0.1824,34.113,-424.194574,-424.185613,-424.184669,-424.228298,9
108465,CC1CC2OCC12CO,2.0665,77.6,-0.2406,0.0654,0.3061,0.181973,34.453,-424.187977,-424.178848,-424.177904,-424.222059,9
108466,CC1NC2COC12CO,2.4183,74.53,-0.2258,0.0565,0.2822,0.170854,33.619,-440.234714,-440.22585,-440.224906,-440.268309,9
108467,CC1OC2CCC12CO,2.3896,78.16,-0.2353,0.0602,0.2956,0.181693,34.617,-424.192044,-424.182845,-424.1819,-424.226134,9
108468,CC1OC2CNC12CO,3.6899,74.95,-0.2249,0.0607,0.2857,0.170135,34.141,-440.231917,-440.222786,-440.221842,-440.265741,9
108469,CC1OC2COC12CO,1.4319,70.8,-0.2492,0.0469,0.2961,0.158234,32.664,-460.118779,-460.110017,-460.109073,-460.152413,9
108470,CCC12CCC1CC2C,0.1808,91.94,-0.2532,0.0756,0.3289,0.228953,37.551,-352.343634,-352.333954,-352.33301,-352.378054,9
108471,CCC12CCC1CC2O,1.2861,85.06,-0.2469,0.0716,0.3185,0.205562,36.304,-388.270565,-388.261174,-388.26023,-388.304489,9
108472,CCC12CCC1OC2C,1.7423,84.84,-0.2347,0.0698,0.3045,0.205049,35.969,-388.271613,-388.262187,-388.261243,-388.30581,9
108473,CCC12COC1CC2C,1.9515,84.64,-0.2366,0.076,0.3125,0.205216,35.821,-388.265077,-388.255593,-388.254649,-388.299907,9
108474,CCC12COC1CC2O,1.0262,77.37,-0.2447,0.0652,0.3099,0.181651,34.607,-424.192446,-424.183224,-424.18228,-424.226912,9
108475,CCC12COC1CN2C,2.3426,82.2,-0.2053,0.0701,0.2754,0.193363,35.022,-404.29815,-404.288864,-404.28792,-404.332076,9
108476,CCC12OCC1CC2C,1.5237,84.91,-0.237,0.0684,0.3053,0.205221,35.866,-388.272408,-388.263004,-388.26206,-388.306515,9
108477,CCC12OCC1CC2O,2.7105,78.3,-0.237,0.0585,0.2955,0.181545,34.707,-424.192725,-424.183489,-424.182544,-424.226778,9
108478,CCC12OCC1OC2C,1.3631,77.93,-0.2412,0.0582,0.2994,0.181219,34.33,-424.19773,-424.188583,-424.187639,-424.231568,9
108479,CN1CC2OCC12CO,2.5654,75.05,-0.2138,0.0457,0.2595,0.169939,33.727,-440.218201,-440.209124,-440.20818,-440.252115,9
108480,COC12CCC1CC2C,0.9794,85.05,-0.2344,0.0784,0.3128,0.204923,36.08,-388.261249,-388.251746,-388.250802,-388.295723,9
108481,COC12CCC1CC2O,1.3698,77.79,-0.2299,0.0634,0.2934,0.181477,34.909,-424.187624,-424.178396,-424.177452,-424.221518,9
108482,COC12CCC1OC2C,2.105,78.06,-0.2348,0.0682,0.303,0.181039,34.486,-424.186965,-424.177772,-424.176828,-424.220912,9
108483,COC12COC1CC2C,2.2872,77.98,-0.2395,0.0708,0.3103,0.181363,34.267,-424.181542,-424.172373,-424.171429,-424.215648,9
108484,COC12COC1CC2O,0.7923,70.6,-0.2389,0.0599,0.2988,0.157692,33.125,-460.106921,-460.097935,-460.096991,-460.140973,9
108485,OCC12CCC1CC2O,2.6752,78.03,-0.2422,0.0587,0.3009,0.182514,34.663,-424.193294,-424.184274,-424.183329,-424.226991,9
108486,OCC12CCN1CC2O,1.9891,74.13,-0.2125,0.0507,0.2632,0.1709,33.784,-440.227674,-440.218763,-440.217819,-440.261413,9
108487,OCC12COC1CC2O,1.3092,70.27,-0.2496,0.0509,0.3004,0.158633,33.053,-460.113191,-460.104356,-460.103412,-460.14712,9
108488,OCC12OCC1CC2O,3.3645,70.4,-0.2439,0.0445,0.2884,0.159146,32.553,-460.120649,-460.112086,-460.111142,-460.154217,9
108489,CCC12CCC1CC=C2,0.1503,90.29,-0.2334,0.0269,0.2604,0.207217,34.283,-351.166746,-351.158111,-351.157167,-351.199806,9
108490,CCC12CCC1OC=N2,1.4033,78.15,-0.2417,0.0212,0.263,0.172066,31.646,-403.163027,-403.154764,-403.153819,-403.19608,9
108491,CCC12COC1CC=C2,1.7214,83.15,-0.2404,0.0193,0.2597,0.183506,32.525,-387.089742,-387.081374,-387.08043,-387.122616,9
108492,CCC12OCC1CC=C2,1.7516,83.06,-0.2362,0.0149,0.251,0.183371,32.668,-387.092812,-387.084377,-387.083433,-387.125842,9
108493,COC12CCC1CC=C2,0.9062,83.65,-0.2418,0.0182,0.26,0.183202,32.774,-387.08344,-387.075043,-387.074099,-387.116259,9
108494,COC12COC1CC=C2,1.8544,76.52,-0.2458,0.0107,0.2565,0.159338,31.068,-423.003902,-422.995726,-422.994782,-423.036683,9
108495,OCC12CCC1CC=C2,1.5662,82.9,-0.2361,0.0173,0.2535,0.183819,32.993,-387.088167,-387.079717,-387.078773,-387.121272,9
108496,OCC12CCC1OC=N2,1.9964,70.92,-0.2458,0.0104,0.2562,0.149147,29.891,-439.086149,-439.078315,-439.077371,-439.118909,9
108497,OCC12COC1CC=C2,2.4498,76.19,-0.2402,0.021,0.2612,0.160007,31.231,-423.010887,-423.002701,-423.001757,-423.043728,9
108498,OCC12OCC1CC=C2,2.6415,75.71,-0.2458,0.0103,0.2561,0.160428,30.913,-423.015861,-423.007859,-423.006915,-423.048575,9
108499,CCC12CCC1CCC2,0.0969,91.32,-0.2703,0.0799,0.3502,0.23116,35.729,-352.374073,-352.365166,-352.364222,-352.407344,9
108500,CCC12CCC1CCO2,1.2482,84.48,-0.2398,0.0782,0.318,0.206997,34.338,-388.300853,-388.292096,-388.291151,-388.334161,9
108501,CCC12CCC1COC2,1.5435,84.31,-0.2467,0.0798,0.3265,0.207349,34.013,-388.293812,-388.285062,-388.284118,-388.327373,9
108502,CCC12CCC1OCC2,1.447,84.17,-0.2391,0.0785,0.3176,0.207199,34.204,-388.296317,-388.287607,-388.286663,-388.329567,9
108503,CCC12CCC1OCO2,1.268,77.24,-0.2514,0.0781,0.3295,0.183071,32.73,-424.226153,-424.217623,-424.216679,-424.259387,9
108504,CCC12CCCC1CO2,1.657,84.41,-0.2398,0.0773,0.3171,0.207192,34.194,-388.298791,-388.290003,-388.289059,-388.332301,9
108505,CCC12CCOC1CO2,0.9046,77.26,-0.246,0.0755,0.3215,0.183276,32.657,-424.223991,-424.215507,-424.214563,-424.257048,9
108506,CCC12COC1CCC2,1.7938,84.2,-0.2412,0.076,0.3171,0.207505,33.973,-388.299487,-388.29086,-388.289916,-388.332503,9
108507,CCC12COC1CCO2,0.9389,77.43,-0.2465,0.0754,0.3219,0.183298,32.589,-424.224419,-424.215951,-424.215007,-424.257443,9
108508,CCC12COC1COC2,1.7649,77.15,-0.2501,0.0669,0.317,0.183526,32.365,-424.211662,-424.203112,-424.202168,-424.245008,9
108509,CCC12COCC1CO2,2.2095,77.42,-0.2427,0.076,0.3187,0.183474,32.423,-424.220603,-424.212163,-424.211218,-424.253609,9
108510,COC12CCC1CCC2,0.9659,84.6,-0.2387,0.083,0.3216,0.20712,34.265,-388.291457,-388.282764,-388.28182,-388.324588,9
108511,COC12CCC1COC2,1.1952,77.65,-0.2424,0.0791,0.3215,0.183233,32.608,-424.209586,-424.201084,-424.20014,-424.242709,9
108512,COC12CCC1OCC2,2.2261,77.4,-0.2389,0.0792,0.3181,0.183114,32.747,-424.212065,-424.203574,-424.20263,-424.245163,9
108513,COC12COC1CCC2,2.0607,77.55,-0.2451,0.0725,0.3176,0.183255,32.591,-424.215036,-424.20656,-424.205616,-424.248011,9
108514,COC12COC1COC2,2.2111,70.59,-0.2489,0.0634,0.3123,0.159342,30.896,-460.129655,-460.121397,-460.120453,-460.162574,9
108515,OCC12CCC1CCC2,1.3141,84.44,-0.2605,0.0743,0.3348,0.20753,34.502,-388.29571,-388.286917,-388.285972,-388.329196,9
108516,OCC12CCC1CCO2,2.4792,77.09,-0.2458,0.076,0.3218,0.183993,32.696,-424.22369,-424.2153,-424.214356,-424.256828,9
108517,OCC12CCC1COC2,1.9101,77.42,-0.2465,0.0686,0.3151,0.183842,32.791,-424.212095,-424.203491,-424.202547,-424.24563,9
108518,OCC12CCC1OCC2,1.6286,77.43,-0.2408,0.0703,0.311,0.18362,32.944,-424.217655,-424.209086,-424.208141,-424.251064,9
108519,OCC12CCC1OCO2,1.1061,70.0,-0.2573,0.0751,0.3325,0.159987,31.151,-460.148035,-460.139852,-460.138908,-460.18112,9
108520,OCC12CCCC1CO2,2.4645,77.09,-0.2454,0.0672,0.3126,0.184232,32.458,-424.222277,-424.213924,-424.212979,-424.25545,9
108521,OCC12CCOC1CO2,0.9955,70.02,-0.255,0.0628,0.3178,0.160399,30.895,-460.146107,-460.138078,-460.137133,-460.17878,9
108522,OCC12COC1CCC2,2.3132,77.41,-0.2416,0.0669,0.3085,0.183981,32.693,-424.220606,-424.212152,-424.211208,-424.253647,9
108523,OCC12COC1CCO2,1.9505,70.17,-0.2539,0.0721,0.326,0.160244,30.969,-460.146294,-460.138182,-460.137238,-460.179166,9
108524,OCC12COC1COC2,2.442,70.36,-0.2502,0.0589,0.309,0.160101,31.035,-460.13319,-460.124861,-460.123916,-460.166466,9
108525,OCC12COCC1CO2,2.5975,70.04,-0.2519,0.0587,0.3105,0.160502,30.719,-460.138439,-460.130321,-460.129377,-460.171502,9
108526,CCC12CCC3C1CC23,0.1475,89.04,-0.2755,0.0909,0.3664,0.208244,32.695,-351.130041,-351.122048,-351.121104,-351.162409,9
108527,CCC12CCC3C1OC23,1.9714,81.3,-0.2271,0.079,0.3061,0.183642,31.661,-387.042807,-387.034931,-387.033987,-387.075052,9
108528,CCC12CCN3C1CC23,1.6308,85.29,-0.2256,0.0856,0.3112,0.19636,32.045,-367.161714,-367.153809,-367.152865,-367.194029,9
108529,CCC12COC3C1CC23,1.6407,81.4,-0.2339,0.0801,0.3141,0.184131,31.264,-387.051223,-387.043481,-387.042537,-387.083419,9
108530,CCC12COC3C1NC23,0.2564,77.94,-0.2356,0.0772,0.3128,0.172624,30.574,-403.084729,-403.077078,-403.076134,-403.11682,9
108531,CCC12COC3C1OC23,1.5795,73.86,-0.2367,0.0697,0.3065,0.159515,30.172,-422.960596,-422.952979,-422.952035,-422.992672,9
108532,CCC12OCC3C1CC23,1.2362,81.94,-0.2329,0.0956,0.3285,0.183971,31.318,-387.055953,-387.048202,-387.047258,-387.088067,9
108533,CCC12OCC3C1OC23,1.2275,74.42,-0.2352,0.0738,0.309,0.159392,30.233,-422.965033,-422.957404,-422.95646,-422.997082,9
108534,COC12CCC3C1CC23,1.137,82.02,-0.2457,0.0938,0.3394,0.184217,31.189,-387.048521,-387.040731,-387.039786,-387.080719,9
108535,COC12CCC3C1OC23,2.7338,74.37,-0.223,0.0755,0.2985,0.159521,30.162,-422.954678,-422.946936,-422.945992,-422.987122,9
108536,COC12CCN3C1CC23,1.8403,78.51,-0.2256,0.0873,0.3129,0.172354,30.517,-403.079577,-403.071876,-403.070932,-403.111717,9
108537,COC12COC3C1CC23,1.4621,74.45,-0.239,0.0798,0.3188,0.160205,29.706,-422.966659,-422.959102,-422.958158,-422.99879,9
108538,COC12COC3C1NC23,1.0925,71.06,-0.2364,0.069,0.3054,0.148687,29.108,-438.997421,-438.990004,-438.98906,-439.029328,9
108539,COC12COC3C1OC23,1.9978,67.0,-0.232,0.0609,0.2929,0.13538,28.692,-458.870148,-458.862654,-458.86171,-458.902435,9
108540,OCC12CCC3C1CC23,1.2428,82.26,-0.2626,0.0743,0.3369,0.184725,31.43,-387.05082,-387.043028,-387.042084,-387.083017,9
108541,OCC12CCC3C1CN23,2.4323,78.14,-0.2341,0.0767,0.3108,0.173673,30.267,-403.083598,-403.076172,-403.075228,-403.11537,9
108542,OCC12CCC3C1OC23,1.5971,73.99,-0.2316,0.0679,0.2996,0.160321,30.373,-422.963572,-422.955928,-422.954984,-422.995662,9
108543,OCC12CCN3C1CC23,2.4513,78.55,-0.2265,0.0683,0.2948,0.172815,30.792,-403.08197,-403.074251,-403.073306,-403.114169,9
108544,OCC12COC3C1CC23,1.9571,74.22,-0.2388,0.0631,0.3019,0.160838,29.928,-422.972116,-422.964652,-422.963708,-423.004013,9
108545,OCC12COC3C1NC23,1.4604,70.69,-0.2395,0.0648,0.3043,0.149328,29.268,-439.005603,-438.998196,-438.997251,-439.037525,9
108546,OCC12COC3C1OC23,0.2298,66.68,-0.2415,0.0585,0.3,0.136178,28.88,-458.880903,-458.87352,-458.872576,-458.912826,9
108547,OCC12OCC3C1CC23,2.3667,74.62,-0.2452,0.0906,0.3357,0.161115,29.625,-422.977664,-422.97036,-422.969416,-423.009303,9
108548,OCC12OCC3C1NC23,3.3489,71.18,-0.2377,0.077,0.3146,0.149547,29.02,-439.009268,-439.002018,-439.001074,-439.040923,9
108549,OCC12OCC3C1OC23,2.7752,67.14,-0.2403,0.0637,0.304,0.136367,28.639,-458.885552,-458.878313,-458.877369,-458.917257,9
108550,CCC12CCC3CC1C23,0.2103,88.34,-0.2453,0.0915,0.3368,0.208064,33.178,-351.147951,-351.139811,-351.138866,-351.180309,9
108551,CCC12CCC3OC1C23,1.7304,80.9,-0.2193,0.0888,0.3081,0.183825,31.783,-387.065139,-387.057186,-387.056242,-387.09749,9
108552,CCC12COC3CC1C23,1.6885,81.02,-0.2346,0.0872,0.3218,0.183994,31.665,-387.0677,-387.059763,-387.058819,-387.100042,9
108553,CCC12COC3CN1C23,0.6057,77.35,-0.2303,0.0823,0.3126,0.172339,30.831,-403.10531,-403.097519,-403.096574,-403.137575,9
108554,CCC12OCC3CC1C23,1.4234,81.49,-0.2215,0.094,0.3155,0.183901,31.669,-387.069145,-387.061248,-387.060304,-387.101379,9
108555,CCC12OCC3OC1C23,2.0152,74.27,-0.2136,0.0779,0.2915,0.159473,30.3,-422.981446,-422.973736,-422.972792,-423.013655,9
108556,COC12CCC3CC1C23,0.9139,81.36,-0.2368,0.0922,0.329,0.184006,31.695,-387.06006,-387.052137,-387.051193,-387.092257,9
108557,COC12CCC3OC1C23,0.9563,73.88,-0.2151,0.0832,0.2984,0.159775,30.305,-422.976037,-422.968315,-422.967371,-423.00815,9
108558,COC12CCN3CC1C23,1.9093,77.77,-0.2172,0.0879,0.3051,0.172415,30.736,-403.090385,-403.082644,-403.0817,-403.122449,9
108559,COC12COC3CC1C23,1.735,74.12,-0.2383,0.0778,0.3161,0.159846,30.221,-422.97766,-422.969921,-422.968977,-423.009875,9
108560,OCC12CCC3CC1C23,1.6785,81.04,-0.2525,0.0805,0.333,0.184916,31.73,-387.069934,-387.062102,-387.061158,-387.102078,9
108561,OCC12CCC3CC1N23,2.2697,77.14,-0.2378,0.082,0.3199,0.173679,30.587,-403.120056,-403.112445,-403.1115,-403.152059,9
108562,OCC12CCC3CN1C23,2.4936,77.27,-0.2308,0.0858,0.3165,0.173489,30.649,-403.110664,-403.103033,-403.102088,-403.142843,9
108563,OCC12CCC3OC1C23,2.9066,74.19,-0.2209,0.0693,0.2902,0.160327,30.482,-422.985104,-422.977353,-422.976408,-423.017365,9
108564,OCC12CCN3CC1C23,0.9638,77.48,-0.2224,0.0762,0.2986,0.173286,30.805,-403.100639,-403.092963,-403.092019,-403.132692,9
108565,OCC12COC3CC1C23,2.4506,74.35,-0.2356,0.0681,0.3037,0.160609,30.317,-422.987945,-422.980241,-422.979297,-423.02016,9
108566,OCC12COC3CN1C23,1.5009,70.07,-0.2396,0.0745,0.314,0.149327,29.199,-439.027598,-439.020175,-439.019231,-439.059682,9
108567,OCC12OCC3CC1C23,2.5445,74.15,-0.2325,0.0847,0.3172,0.160838,30.106,-422.990609,-422.983048,-422.982104,-423.022671,9
108568,OCC12OCC3OC1C23,2.7518,66.96,-0.2226,0.0704,0.293,0.136419,28.718,-458.902283,-458.894938,-458.893994,-458.934225,9
108569,CC1C2CCCC12CO,1.2674,85.41,-0.2525,0.0762,0.3287,0.206624,36.127,-388.290682,-388.28112,-388.280176,-388.32496,9
108570,CC1C2CCOC12CO,2.5092,78.05,-0.2384,0.0738,0.3122,0.182827,34.296,-424.214079,-424.204982,-424.204038,-424.247936,9
108571,CC1C2COCC12CO,2.5699,78.57,-0.2427,0.0691,0.3118,0.182896,34.317,-424.213305,-424.204191,-424.203247,-424.246978,9
108572,CC1C2OCCC12CO,2.5615,78.3,-0.2298,0.0704,0.3002,0.182391,34.571,-424.209594,-424.200315,-424.199371,-424.24363,9
108573,CC1C2OCOC12CO,0.8138,70.76,-0.2488,0.0748,0.3236,0.158615,32.792,-460.135022,-460.126102,-460.125158,-460.16882,9
108574,CC1N2CCCC12CO,2.1225,81.03,-0.2251,0.0745,0.2996,0.195328,34.962,-404.333653,-404.324427,-404.323483,-404.367653,9
108575,CCC12CCCC1C2C,0.0986,92.12,-0.2482,0.0796,0.3277,0.230089,37.419,-352.369793,-352.360057,-352.359113,-352.404099,9
108576,CCC12CCCC1C2O,1.3335,84.9,-0.2377,0.0666,0.3043,0.206779,36.014,-388.295967,-388.286687,-388.285742,-388.329615,9
108577,CCC12CCOC1C2C,1.494,85.01,-0.2303,0.083,0.3133,0.205739,35.886,-388.288357,-388.278851,-388.277907,-388.322581,9
108578,CCC12CCOC1C2O,1.8847,77.48,-0.233,0.0789,0.3119,0.182803,34.123,-424.213303,-424.20444,-424.203496,-424.246676,9
108579,CCC12COCC1C2C,1.5667,85.21,-0.2418,0.0811,0.3229,0.206262,35.67,-388.292771,-388.283427,-388.282482,-388.326597,9
108580,CCC12COCC1C2O,2.2303,77.61,-0.2328,0.0772,0.31,0.183298,33.835,-424.217731,-424.208977,-424.208033,-424.250998,9
108581,CCC12COCC1N2C,0.7889,82.02,-0.2189,0.0832,0.3021,0.194346,34.845,-404.327171,-404.317952,-404.317008,-404.360938,9
108582,CCC12OCCC1C2C,1.2908,85.33,-0.2287,0.0794,0.3081,0.205893,35.875,-388.292233,-388.282796,-388.281852,-388.326264,9
108583,CCC12OCCC1C2O,1.876,77.78,-0.2329,0.0743,0.3072,0.182748,34.2,-424.217787,-424.208892,-424.207948,-424.251224,9
108584,CCC12OCOC1C2C,1.2187,78.07,-0.2402,0.0839,0.3241,0.181655,34.366,-424.213209,-424.203913,-424.202969,-424.24736,9
108585,CCC12OCOC1C2O,2.3529,70.64,-0.2314,0.0747,0.3061,0.158486,32.762,-460.133411,-460.124693,-460.123749,-460.166772,9
108586,CN1C2CCCC12CO,1.9824,81.38,-0.2222,0.0727,0.2949,0.195,35.089,-404.328171,-404.318795,-404.317851,-404.362617,9
108587,CN1C2COCC12CO,1.4081,74.7,-0.2263,0.0709,0.2973,0.171167,33.355,-440.24908,-440.240115,-440.239171,-440.282961,9
108588,COC12CCCC1C2C,1.0453,85.22,-0.2362,0.079,0.3152,0.205844,36.015,-388.284386,-388.274777,-388.273833,-388.318743,9
108589,COC12CCCC1C2O,0.9618,78.16,-0.2378,0.0668,0.3047,0.182605,34.571,-424.209949,-424.200866,-424.199922,-424.243435,9
108590,COC12CCOC1C2C,1.9143,78.22,-0.2328,0.0843,0.3171,0.181691,34.409,-424.201215,-424.19197,-424.191026,-424.235098,9
108591,COC12CCOC1C2O,1.4314,70.71,-0.2296,0.0731,0.3027,0.158666,32.698,-460.125137,-460.116472,-460.115527,-460.158341,9
108592,COC12COCC1C2C,1.3178,78.28,-0.2449,0.0827,0.3275,0.18207,34.267,-424.205016,-424.195837,-424.194893,-424.23871,9
108593,COC12COCC1C2O,1.2597,70.68,-0.2294,0.0666,0.296,0.159137,32.439,-460.128845,-460.120268,-460.119324,-460.16197,9
108594,OCC12CCCC1C2O,2.5447,77.73,-0.2472,0.065,0.3122,0.183541,34.595,-424.21822,-424.209234,-424.20829,-424.25165,9
108595,OCC12CCOC1C2O,0.9634,70.37,-0.2412,0.0736,0.3148,0.159575,32.7,-460.135191,-460.126624,-460.12568,-460.168357,9
108596,OCC12COCC1C2O,1.7366,70.46,-0.2407,0.0696,0.3103,0.160066,32.384,-460.139669,-460.131234,-460.13029,-460.172668,9
108597,OCC12OCCC1C2O,0.9955,70.45,-0.2358,0.0624,0.2982,0.159515,32.826,-460.137029,-460.128411,-460.127467,-460.170275,9
108598,OCC12OCOC1C2O,1.0525,63.36,-0.2327,0.0581,0.2908,0.135103,31.508,-496.052154,-496.043645,-496.042701,-496.085485,9
108599,CC1=C(CCC1=O)CO,5.0284,80.98,-0.2314,-0.0328,0.1986,0.157842,34.236,-423.070492,-423.060761,-423.059816,-423.10626,9
108600,CC1=C(CNC1=O)CO,5.4588,76.59,-0.2365,-0.0136,0.2228,0.146684,33.929,-439.135349,-439.125529,-439.124585,-439.171727,9
108601,CC1=C(CO)COC1=N,4.7334,78.88,-0.2344,-0.0164,0.218,0.146954,33.198,-439.110657,-439.101282,-439.100338,-439.145969,9
108602,CC1=C(COC1=O)CO,6.1129,72.83,-0.2601,-0.0295,0.2305,0.134753,32.239,-459.013415,-459.004133,-459.003189,-459.049015,9
108603,CCC1=C(C)C(=N)OC1,3.5255,86.03,-0.2341,-0.0168,0.2173,0.170721,34.391,-403.193845,-403.184343,-403.183399,-403.228809,9
108604,CCC1=C(C(=O)CC1)C,3.7534,88.1,-0.2296,-0.0318,0.1977,0.181572,35.466,-387.152842,-387.142899,-387.141954,-387.188902,9
108605,CCC1=C(C(=O)NC1)C,4.1965,83.62,-0.2364,-0.0132,0.2232,0.170343,35.153,-403.21845,-403.208436,-403.207492,-403.255141,9
108606,CCC1=C(C(=O)OC1)C,5.0747,79.83,-0.261,-0.0299,0.2311,0.158524,33.429,-423.096312,-423.086898,-423.085954,-423.131519,9
108607,CNC1=C(C)C(=N)OC1,5.2249,85.32,-0.1983,0.0053,0.2036,0.159463,34.129,-419.239365,-419.229855,-419.228911,-419.273969,9
108608,CC1=C(CCC1=O)NC,6.0016,88.16,-0.2016,-0.0041,0.1975,0.17073,35.09,-403.205609,-403.195784,-403.19484,-403.24064,9
108609,CC1=C(CNC1=O)NC,5.8902,82.82,-0.2001,0.0059,0.206,0.159431,34.776,-419.264553,-419.254796,-419.253852,-419.299375,9
108610,CC1=C(COC1=O)NC,6.9735,79.09,-0.2137,-0.0063,0.2075,0.147261,33.234,-439.144607,-439.135152,-439.134208,-439.179385,9
108611,CC1=C(CO)CCC1O,0.7188,82.03,-0.2364,0.0119,0.2483,0.181879,36.533,-424.24054,-424.230622,-424.229678,-424.275607,9
108612,CC1CCC(CO)=C1C,1.7675,89.13,-0.2268,0.0211,0.2479,0.205248,37.846,-388.314169,-388.303949,-388.303005,-388.349399,9
108613,CC1OCC(CO)=C1C,2.3914,82.58,-0.227,0.0126,0.2396,0.180976,36.346,-424.236517,-424.226457,-424.225513,-424.271839,9
108614,CCC1=C(C)C(C)CC1,0.1781,96.94,-0.2148,0.0364,0.2512,0.228585,39.148,-352.39349,-352.38305,-352.382105,-352.428869,9
108615,CCC1=C(C)C(C)OC1,1.81,89.98,-0.2189,0.0274,0.2462,0.204203,37.754,-388.316112,-388.305707,-388.304762,-388.351921,9
108616,CCC1=C(C)C(O)CC1,1.2414,89.84,-0.2205,0.0305,0.2509,0.204872,38.077,-388.318809,-388.308474,-388.30753,-388.35428,9
108617,CC1=C(CO)C2CC1C2,1.3998,85.71,-0.2012,0.033,0.2341,0.182878,33.77,-387.059291,-387.050425,-387.049481,-387.093038,9
108618,CC1=C(CO)C2CC1O2,0.7897,77.25,-0.2204,0.0075,0.2278,0.159108,32.24,-422.976946,-422.968454,-422.96751,-423.010203,9
108619,CCC1=C(C)C2CC1C2,0.1627,92.81,-0.2024,0.0296,0.232,0.206546,34.981,-351.140838,-351.131829,-351.130884,-351.174518,9
108620,CCC1=C(C)C2CC1O2,1.9548,84.86,-0.2145,0.0154,0.23,0.182179,33.769,-387.057313,-387.048401,-387.047457,-387.09111,9
108621,CC1=C(CO)CC2CC12,1.8311,85.49,-0.219,0.018,0.237,0.182867,34.545,-387.092658,-387.083639,-387.082695,-387.126377,9
108622,CC1=C(CO)CC2NC12,2.5971,81.99,-0.2257,0.0122,0.2379,0.171517,33.688,-403.131709,-403.122838,-403.121893,-403.165354,9
108623,CC1=C(CO)CC2OC12,2.0333,77.77,-0.2344,0.0001,0.2345,0.158679,32.99,-423.015054,-423.006257,-423.005312,-423.048692,9
108624,CC1=C(CO)CN2CC12,2.4161,82.4,-0.2099,0.0135,0.2234,0.170836,33.711,-403.126842,-403.117829,-403.116884,-403.160747,9
108625,CCC1=C(C)C2CC2C1,0.1351,93.02,-0.2081,0.0323,0.2404,0.206043,35.964,-351.171439,-351.162073,-351.161128,-351.205633,9
108626,CCC1=C(C)C2NC2C1,1.349,89.56,-0.2145,0.0259,0.2404,0.19463,35.166,-367.210381,-367.201131,-367.200187,-367.244561,9
108627,CCC1=C(C)C2OC2C1,1.9599,85.25,-0.2242,0.0132,0.2374,0.181788,34.474,-387.094306,-387.085125,-387.08418,-387.128501,9
108628,CC1=C(CC(=O)C1)CO,3.3934,79.81,-0.2328,-0.0122,0.2206,0.157078,34.578,-423.060281,-423.050649,-423.049705,-423.095681,9
108629,CC1=C(CC(=O)N1)CO,3.8993,76.68,-0.2024,0.0064,0.2087,0.146511,34.103,-439.134515,-439.125012,-439.124068,-439.169661,9
108630,CC1=C(NC(=O)C1)CO,3.85,76.51,-0.2095,-0.0038,0.2057,0.147047,33.758,-439.136462,-439.127264,-439.12632,-439.170585,9
108631,CCC1=C(CC(=O)C1)C,3.0551,86.63,-0.2337,-0.012,0.2217,0.180744,35.792,-387.142312,-387.132539,-387.131595,-387.177642,9
108632,CCC1=C(CC(=O)N1)C,3.8227,83.7,-0.2018,0.0062,0.208,0.170062,35.405,-403.215882,-403.206208,-403.205264,-403.250643,9
108633,CCC1=C(NC(=O)C1)C,3.7671,83.81,-0.2024,0.0072,0.2096,0.170087,35.393,-403.215888,-403.206226,-403.205282,-403.250714,9
108634,CC1=C(CO)CC(O)C1,2.2992,81.95,-0.2363,0.0133,0.2496,0.181666,36.526,-424.240023,-424.230212,-424.229268,-424.274837,9
108635,CC1CC(C)=C(CO)C1,1.7535,88.98,-0.2266,0.0224,0.249,0.205211,37.723,-388.315181,-388.305073,-388.304128,-388.350299,9
108636,CCC1=C(C)CC(C)C1,0.1459,96.92,-0.2145,0.0367,0.2513,0.228355,39.221,-352.394388,-352.383894,-352.38295,-352.42996,9
108637,CCC1=C(C)CC(O)C1,1.8333,89.31,-0.2251,0.0279,0.2531,0.204985,37.827,-388.31962,-388.309533,-388.308589,-388.354699,9
108638,CC1=C(CO)C2CC2C1,1.4222,85.91,-0.2076,0.0332,0.2407,0.182438,34.737,-387.089577,-387.080387,-387.079443,-387.123678,9
108639,CC1=C(CO)C2CN2C1,2.4207,82.29,-0.208,0.0225,0.2305,0.17074,33.762,-403.12584,-403.116791,-403.115847,-403.159874,9
108640,CC1=C(CO)C2NC2C1,1.7787,82.57,-0.2135,0.0239,0.2374,0.17102,33.931,-403.128728,-403.119683,-403.118739,-403.16272,9
108641,CC1=C(CO)C2OC2C1,1.5905,78.29,-0.2234,0.0104,0.2338,0.158195,33.217,-423.01274,-423.003785,-423.00284,-423.046743,9
108642,CCC1=C(C)CC2CC12,0.1412,93.01,-0.2083,0.0317,0.24,0.206014,35.974,-351.171573,-351.162204,-351.16126,-351.205689,9
108643,CCC1=C(C)CC2NC12,1.3321,89.62,-0.2148,0.0253,0.2401,0.194601,35.173,-367.210586,-367.201338,-367.200394,-367.244697,9
108644,CCC1=C(C)CC2OC12,1.9721,85.34,-0.2243,0.0125,0.2368,0.181802,34.463,-387.094492,-387.085328,-387.084384,-387.128574,9
108645,CC1=C(CO)C(=N)OC1,2.2817,78.68,-0.2354,-0.0161,0.2193,0.147117,33.193,-439.113488,-439.104199,-439.103255,-439.148383,9
108646,CC1=C(C(=O)CC1)CO,3.4139,80.43,-0.2344,-0.04,0.1944,0.158525,34.015,-423.07333,-423.063915,-423.062971,-423.108044,9
108647,CC1=C(C(=O)NC1)CO,2.8419,76.54,-0.2395,-0.0134,0.2261,0.146957,33.856,-439.137805,-439.128164,-439.12722,-439.173531,9
108648,CC1=C(C(=O)OC1)CO,4.0454,72.75,-0.2588,-0.0294,0.2294,0.13494,32.191,-459.01586,-459.006696,-459.005752,-459.051015,9
108649,CCC1=C(CCC1=O)C,3.6444,87.88,-0.2304,-0.0324,0.1979,0.181712,35.412,-387.153872,-387.1441,-387.143156,-387.189095,9
108650,CCC1=C(CNC1=O)C,4.1133,83.61,-0.2373,-0.0143,0.223,0.170591,35.075,-403.219367,-403.209582,-403.208638,-403.254546,9
108651,CCC1=C(C)COC1=N,3.3813,85.69,-0.2347,-0.0179,0.2169,0.170844,34.34,-403.194651,-403.185282,-403.184338,-403.228975,9
108652,CCC1=C(COC1=O)C,4.88,79.74,-0.2614,-0.0309,0.2304,0.15867,33.368,-423.097289,-423.088036,-423.087092,-423.131703,9
108653,CCC1=C(CCC1=O)N,5.4734,85.5,-0.2112,-0.0067,0.2045,0.171258,35.325,-403.211957,-403.202368,-403.201424,-403.246957,9
108654,CCC1=C(CNC1=O)N,5.3524,80.9,-0.2117,0.003,0.2147,0.160213,34.702,-419.271355,-419.261982,-419.261038,-419.305819,9
108655,CCC1=C(N)COC1=N,4.7239,82.96,-0.2077,0.0018,0.2095,0.160163,34.227,-419.246306,-419.237136,-419.236191,-419.280334,9
108656,CCC1=C(COC1=O)N,6.3082,77.06,-0.2246,-0.0093,0.2153,0.147986,33.314,-439.150895,-439.141834,-439.14089,-439.18502,9
108657,NC1=C(CO)C(=N)OC1,3.9545,75.97,-0.2045,0.0032,0.2077,0.137099,32.548,-455.169863,-455.161115,-455.160171,-455.203353,9
108658,C1CC(=O)C(=C1N)CO,4.9988,78.19,-0.2147,-0.0112,0.2035,0.148636,33.298,-439.137314,-439.128403,-439.127459,-439.170998,9
108659,C1C(=C(C(=O)N1)CO)N,5.2037,73.38,-0.2142,-0.0039,0.2104,0.137557,32.837,-455.195674,-455.186923,-455.185979,-455.228928,9
108660,C1C(=C(C(=O)O1)CO)N,5.8072,69.98,-0.2218,-0.0091,0.2128,0.125,31.545,-475.074326,-475.065744,-475.0648,-475.107692,9
108661,CC1=C(CO)C(O)CC1,2.6668,82.23,-0.2257,0.0205,0.2462,0.181715,36.618,-424.238466,-424.228541,-424.227597,-424.273393,9
108662,CC1CCC(C)=C1CO,1.3717,88.79,-0.2219,0.0233,0.2452,0.205269,37.783,-388.312857,-388.302673,-388.301729,-388.348054,9
108663,CC1OCC(C)=C1CO,2.365,82.92,-0.2195,0.0266,0.2462,0.180619,36.512,-424.234082,-424.223912,-424.222968,-424.26953,9
108664,CCC1=C(C)CCC1C,0.1657,96.36,-0.2154,0.0355,0.251,0.228444,39.236,-352.393037,-352.382475,-352.381531,-352.428815,9
108665,CCC1=C(C)CCC1O,1.2292,89.73,-0.2202,0.0312,0.2513,0.204901,38.059,-388.319057,-388.308758,-388.307813,-388.354585,9
108666,CCC1=C(C)COC1C,1.8094,89.79,-0.2189,0.0277,0.2466,0.204227,37.754,-388.316007,-388.305621,-388.304677,-388.351721,9
108667,CC1=C(CCCC1)CO,1.7638,89.25,-0.2283,0.022,0.2503,0.206632,36.63,-388.314509,-388.3048,-388.303855,-388.349271,9
108668,CC1=C(CCOC1)CO,1.5329,82.3,-0.2364,0.0149,0.2513,0.182602,35.073,-424.231114,-424.22162,-424.220676,-424.265735,9
108669,CC1=C(COCC1)CO,2.512,82.21,-0.2366,0.0146,0.2512,0.18264,35.065,-424.230716,-424.221239,-424.220295,-424.265389,9
108670,CCC1=C(CCCC1)C,0.0377,96.28,-0.2157,0.0353,0.251,0.230014,37.928,-352.393291,-352.383369,-352.382425,-352.427939,9
108671,CCC1=C(CCOC1)C,1.3974,89.29,-0.2238,0.0285,0.2523,0.205817,36.449,-388.310244,-388.300487,-388.299543,-388.344941,9
108672,CCC1=C(COCC1)C,1.422,89.24,-0.2243,0.0279,0.2523,0.205829,36.455,-388.310155,-388.300368,-388.299424,-388.344928,9
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108677,C1CC(=C(C1)CO)CO,2.9842,81.42,-0.2281,0.0083,0.2364,0.183108,35.036,-424.232523,-424.222986,-424.222042,-424.267423,9
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108679,CCC1=C(CCC1)C#C,0.8483,95.7,-0.2149,-0.0095,0.2053,0.182021,35.829,-349.956489,-349.946887,-349.945943,-349.991162,9
108680,CCC1=C(CCC1)C#N,4.5654,88.9,-0.2476,-0.0321,0.2155,0.171915,33.61,-366.063643,-366.05441,-366.053466,-366.098232,9
108681,CCC1=C(COC1)C#C,1.6507,88.56,-0.2231,-0.02,0.2031,0.157747,34.247,-385.872364,-385.862827,-385.861883,-385.90747,9
108682,CCC1=C(COC1)C#N,3.5617,82.01,-0.2504,-0.0437,0.2066,0.147548,32.075,-401.977562,-401.968375,-401.967431,-402.012689,9
108683,C#CC1=C(CCC1)CO,2.0687,88.99,-0.2118,-0.0064,0.2054,0.158031,34.678,-385.871171,-385.861686,-385.860742,-385.905855,9
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108685,C#CC1=C(COC1)CO,2.5061,81.72,-0.2218,-0.0172,0.2046,0.133724,33.102,-421.787048,-421.777582,-421.776638,-421.822485,9
108686,C1C(=C(CO1)C#N)CO,3.5458,74.41,-0.2572,-0.0495,0.2076,0.12395,30.746,-437.895843,-437.886981,-437.886036,-437.930351,9
108687,CCC1=C(CCC1)C=O,3.8264,89.16,-0.2406,-0.0488,0.1918,0.182482,34.391,-387.13336,-387.123928,-387.122984,-387.168188,9
108688,CCC1=C(CCN1)C=O,5.5914,87.79,-0.2014,-0.0247,0.1768,0.171506,33.956,-403.187697,-403.178343,-403.177399,-403.222433,9
108689,CCC1=C(COC1)C=O,3.931,82.26,-0.2426,-0.0602,0.1824,0.158131,32.866,-423.048571,-423.03918,-423.038236,-423.083854,9
108690,CNC1=C(CCC1)C=O,5.7802,89.42,-0.2008,-0.0252,0.1756,0.17135,34.063,-403.18417,-403.174721,-403.173777,-403.21877,9
108691,CNC1=C(COC1)C=O,5.98,82.27,-0.2124,-0.0352,0.1772,0.146966,32.567,-439.098424,-439.088996,-439.088051,-439.133483,9
108692,C1CC(=C(C1)C=O)CO,2.1891,81.8,-0.2482,-0.0583,0.1898,0.159114,33.048,-423.052463,-423.043308,-423.042363,-423.087072,9
108693,C1CNC(=C1C=O)CO,4.7348,80.43,-0.2027,-0.0289,0.1737,0.148188,32.533,-439.107634,-439.098593,-439.097649,-439.141931,9
108694,C1C(=C(CO1)C=O)CO,2.3477,74.9,-0.2482,-0.0699,0.1783,0.134734,31.523,-458.967197,-458.958101,-458.957156,-459.002146,9
108695,CCC1=C2CC3C(C1)C23,0.7734,91.32,-0.1978,-0.0245,0.1733,0.18306,31.966,-349.862317,-349.854315,-349.853371,-349.894924,9
108696,CCC1=C2CN3C(C1)C23,1.4537,87.8,-0.2004,-0.0327,0.1677,0.171291,31.299,-365.896233,-365.888295,-365.887351,-365.928812,9
108697,OCC1=C2CC3C(C1)C23,1.7629,82.91,-0.2066,-0.0339,0.1727,0.159487,30.698,-385.784473,-385.776789,-385.775845,-385.816433,9
108698,OCC1=C2CC3C2N3C1,0.4829,78.8,-0.2107,-0.0491,0.1617,0.147494,30.036,-401.815227,-401.807608,-401.806664,-401.847175,9
108699,OCC1=C2CN3C(C1)C23,1.946,79.32,-0.2091,-0.0418,0.1673,0.147719,30.018,-401.81822,-401.810607,-401.809663,-401.85013,9
108700,CCC1=C2CCC2CC1,0.2296,94.73,-0.2115,0.0284,0.2399,0.207045,34.449,-351.152919,-351.144008,-351.143064,-351.186756,9
108701,CCC1=C2CCC2OC1,1.6628,87.5,-0.2192,0.0137,0.2329,0.183065,32.862,-387.069739,-387.061055,-387.060111,-387.103467,9
108702,CCC1=C2COC2CC1,1.9232,86.68,-0.2264,0.0112,0.2376,0.183233,32.8,-387.066524,-387.057871,-387.056927,-387.100226,9
108703,OCC1=C2CCC2CC1,1.2784,87.12,-0.2101,0.0311,0.2412,0.183383,33.241,-387.071973,-387.063258,-387.062314,-387.105514,9
108704,OCC1=C2CCC2OC1,2.2347,79.81,-0.2187,0.0159,0.2346,0.159302,31.679,-422.988279,-422.979765,-422.978821,-423.021788,9
108705,OCC1=C2COC2CC1,3.0969,79.06,-0.2245,0.0135,0.238,0.159477,31.634,-422.985982,-422.977505,-422.976561,-423.019393,9
108706,CCC1=CC(=O)C(=N)N1,5.2273,80.34,-0.228,-0.0738,0.1542,0.13642,31.929,-418.061654,-418.052875,-418.051931,-418.095738,9
108707,CCC1=CC(=O)C(=O)C1,5.8941,78.71,-0.2284,-0.0869,0.1415,0.134946,31.451,-421.878735,-421.870011,-421.869067,-421.913038,9
108708,CCC1=CC(=O)C(=O)N1,6.6759,75.07,-0.2359,-0.0862,0.1497,0.123831,31.224,-437.950968,-437.942316,-437.941372,-437.984916,9
108709,CNC1=CC(=O)C(=O)C1,8.4166,78.91,-0.2134,-0.0603,0.1531,0.123956,31.342,-437.937985,-437.929223,-437.928279,-437.971924,9
108710,OCC1=CC(=O)C(=N)N1,6.1881,72.88,-0.2282,-0.0731,0.1551,0.112173,30.952,-453.97816,-453.969276,-453.968332,-454.01492,9
108711,C1C(=CC(=O)C1=O)CO,6.8289,71.32,-0.2286,-0.0859,0.1427,0.111083,30.298,-457.798035,-457.78952,-457.788576,-457.831841,9
108712,C1=C(NC(=O)C1=O)CO,7.5856,67.65,-0.2363,-0.0856,0.1507,0.099743,30.193,-473.867414,-473.858807,-473.857862,-473.901517,9
108713,CC1CC(CO)=CC1=O,5.2032,80.14,-0.229,-0.0356,0.1934,0.158338,33.825,-423.066406,-423.057069,-423.056125,-423.101092,9
108714,CCC1=CC(=O)C(C)C1,4.053,87.47,-0.229,-0.0368,0.1922,0.182153,34.995,-387.147017,-387.137468,-387.136524,-387.182161,9
108715,CCC1=CC(=O)C(O)C1,3.9079,80.36,-0.241,-0.0487,0.1922,0.15881,33.434,-423.070307,-423.061219,-423.060275,-423.104816,9
108716,CCC1=CC(=O)N(C1)C,4.4935,84.21,-0.2318,-0.0208,0.211,0.17091,34.113,-403.209147,-403.199631,-403.198687,-403.244099,9
108717,CN1CC(=CC1=O)CO,5.6755,76.94,-0.2318,-0.0203,0.2115,0.147017,32.978,-439.12756,-439.118167,-439.117223,-439.162313,9
108718,CNC1=CC(=O)C(C)C1,6.1897,86.51,-0.2118,-0.0043,0.2074,0.170854,35.049,-403.203304,-403.193546,-403.192602,-403.238585,9
108719,CNC1=CC(=O)C(O)C1,6.2675,79.44,-0.2218,-0.0159,0.206,0.147885,33.236,-439.128285,-439.119189,-439.118245,-439.162406,9
108720,CNC1=CC(=O)N(C1)C,5.9804,82.76,-0.2069,0.0045,0.2114,0.159439,34.152,-419.258782,-419.249125,-419.248181,-419.293677,9
108721,OCC1=CC(=O)C(O)C1,4.8354,73.08,-0.2414,-0.0474,0.194,0.135018,32.245,-458.98986,-458.981005,-458.980061,-459.023851,9
108722,CCC1=CC(=O)C2CC12,4.2109,83.64,-0.2322,-0.0434,0.1888,0.1599,31.733,-385.921079,-385.912742,-385.911797,-385.954399,9
108723,CCC1=CC(=O)C2NC12,4.4601,80.14,-0.2307,-0.051,0.1798,0.148307,31.029,-401.95381,-401.945548,-401.944604,-401.987147,9
108724,CCC1=CC(=O)C2OC12,4.1653,75.98,-0.241,-0.0654,0.1755,0.1355,30.337,-421.83262,-421.824433,-421.823489,-421.865932,9
108725,CCC1=CC(=O)N2CC12,5.0724,79.87,-0.2462,-0.047,0.1992,0.148237,30.711,-401.967251,-401.959052,-401.958108,-402.000576,9
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108727,CNC1=CC(=O)C2NC12,6.3481,79.33,-0.2132,-0.0219,0.1913,0.137236,30.887,-418.008974,-418.000724,-417.99978,-418.041897,9
108728,CNC1=CC(=O)C2OC12,6.2927,75.35,-0.2194,-0.0357,0.1837,0.124388,30.224,-437.888733,-437.880536,-437.879591,-437.921687,9
108729,CNC1=CC(=O)N2CC12,7.1007,78.73,-0.2201,-0.0177,0.2023,0.136979,30.707,-418.021482,-418.013227,-418.012283,-418.054445,9
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108738,CCC1=CC(=O)NC1=O,1.9768,73.89,-0.2652,-0.0871,0.1781,0.124728,30.555,-437.976162,-437.967766,-437.966822,-438.009712,9
108739,CCC1=CC(=O)OC1=N,3.0589,75.71,-0.2824,-0.0861,0.1963,0.124682,30.012,-437.956601,-437.948386,-437.947442,-437.989958,9
108740,CNC1=CC(=N)NC1=O,1.8529,81.92,-0.2123,-0.0559,0.1565,0.125678,31.401,-434.124536,-434.115869,-434.114925,-434.158365,9
108741,CNC1=CC(=N)OC1=O,4.0893,77.94,-0.2267,-0.0677,0.159,0.113377,29.884,-454.003722,-453.995409,-453.994465,-454.03729,9
108742,CNC1=CC(=O)CC1=O,4.4063,78.57,-0.233,-0.0685,0.1645,0.124056,31.018,-437.952011,-437.943299,-437.942355,-437.986171,9
108743,CNC1=CC(=O)NC1=N,3.4866,78.99,-0.218,-0.0502,0.1678,0.12548,31.518,-434.134213,-434.125444,-434.124499,-434.168268,9
108744,CNC1=CC(=O)NC1=O,3.9452,73.59,-0.2276,-0.0636,0.164,0.113372,30.45,-454.033002,-454.02447,-454.023525,-454.066762,9
108745,CNC1=CC(=O)OC1=N,5.1449,74.94,-0.2369,-0.0613,0.1756,0.113378,29.92,-454.014292,-454.005964,-454.00502,-454.047793,9
108746,OCC1=CC(=N)NC1=O,0.8731,73.56,-0.2641,-0.0719,0.1922,0.113157,30.351,-453.996478,-453.988082,-453.987137,-454.029943,9
108747,OCC1=CC(=N)OC1=O,2.9133,69.54,-0.2802,-0.0853,0.1949,0.100791,28.859,-473.874865,-473.866815,-473.865871,-473.908009,9
108748,C1C(=O)C=C(C1=O)CO,3.0106,71.28,-0.2462,-0.087,0.1592,0.11131,30.215,-457.812144,-457.803677,-457.802733,-457.845899,9
108749,OCC1=CC(=O)NC1=N,2.8013,72.65,-0.2616,-0.0726,0.189,0.113167,30.389,-453.996687,-453.9883,-453.987356,-454.03008,9
108750,C1=C(C(=O)NC1=O)CO,2.7411,66.79,-0.2662,-0.0869,0.1793,0.100871,29.404,-473.894718,-473.886495,-473.885551,-473.928051,9
108751,OCC1=CC(=O)OC1=N,3.9169,68.69,-0.2833,-0.0857,0.1976,0.100811,28.886,-473.875562,-473.867528,-473.866584,-473.908634,9
108752,CC1CC(=O)C=C1CO,5.3937,80.12,-0.2288,-0.0353,0.1935,0.158272,33.901,-423.064661,-423.055341,-423.054397,-423.099412,9
108753,CC1NC(=O)C=C1CO,5.9295,75.94,-0.2359,-0.0192,0.2167,0.147019,33.649,-439.131812,-439.122445,-439.121501,-439.166632,9
108754,CC1OC(=N)C=C1CO,5.1813,78.56,-0.2371,-0.021,0.2161,0.147101,32.976,-439.10985,-439.100821,-439.099877,-439.143862,9
108755,C[C-]1OC(=O)C=C1C[NH3+],4.9813,75.76,-0.2304,-0.0039,0.2265,0.147266,33.211,-439.134424,-439.125325,-439.124381,-439.168555,9
108756,CCC1=CC(=O)CC1C,4.2423,87.2,-0.2289,-0.0364,0.1925,0.182124,35.055,-387.14532,-387.135832,-387.134888,-387.180298,9
108757,CCC1=CC(=O)CC1O,3.6934,80.33,-0.2333,-0.0417,0.1916,0.158439,33.917,-423.06869,-423.059433,-423.058489,-423.103428,9
108758,CCC1=CC(=O)NC1C,4.7561,83.03,-0.2357,-0.0197,0.2161,0.170928,34.778,-403.21331,-403.203831,-403.202887,-403.248121,9
108759,CCC1=CC(=O)OC1C,5.451,79.2,-0.2604,-0.0353,0.2251,0.158866,33.138,-423.093719,-423.084688,-423.083744,-423.127871,9
108760,CNC1=CC(=N)OC1C,5.6821,83.83,-0.2053,0.0055,0.2108,0.159505,34.226,-419.241139,-419.231856,-419.230911,-419.275123,9
108761,CNC1=CC(=O)CC1C,6.2914,86.08,-0.2112,-0.0042,0.207,0.17081,35.103,-403.201781,-403.19205,-403.191106,-403.236959,9
108762,CNC1=CC(=O)CC1O,5.1183,79.19,-0.2185,-0.0154,0.2031,0.147819,33.37,-439.127045,-439.117944,-439.117,-439.161222,9
108763,CNC1=CC(=O)NC1C,6.2973,81.22,-0.211,0.0054,0.2164,0.159712,34.694,-419.263487,-419.254045,-419.253101,-419.297593,9
108764,CNC1=CC(=O)OC1C,7.2554,77.51,-0.2235,-0.0052,0.2183,0.14718,33.409,-439.146466,-439.137129,-439.136185,-439.18082,9
108765,OCC1=CC(=O)CC1O,3.5255,72.61,-0.238,-0.0463,0.1917,0.134862,32.668,-458.988964,-458.979995,-458.979051,-459.023114,9
108766,CCC1=CC(=O)CCC1,4.0886,87.86,-0.2298,-0.0412,0.1885,0.183387,33.9,-387.145141,-387.136137,-387.135192,-387.179274,9
108767,CCC1=CC(=O)CCN1,5.4726,85.37,-0.2116,-0.0231,0.1885,0.172368,33.539,-403.199888,-403.190962,-403.190017,-403.233954,9
108768,CCC1=CC(=O)CNC1,3.8264,84.06,-0.2119,-0.0459,0.1659,0.172102,33.338,-403.179477,-403.170516,-403.169572,-403.213676,9
108769,CCC1=CC(=O)COC1,3.9396,81.08,-0.2305,-0.051,0.1796,0.159124,32.467,-423.056549,-423.04771,-423.046766,-423.090642,9
108770,CCC1=CC(=O)NCC1,4.4812,83.72,-0.2344,-0.0259,0.2085,0.172717,33.245,-403.209298,-403.200448,-403.199504,-403.243122,9
108771,CCC1=CC(=O)OCC1,5.4142,79.96,-0.2569,-0.0396,0.2173,0.160012,32.095,-423.083769,-423.075105,-423.074161,-423.117575,9
108772,CNC1=CC(=O)CCC1,6.063,86.94,-0.2077,-0.0115,0.1961,0.172266,33.892,-403.200142,-403.191036,-403.190092,-403.23408,9
108773,CNC1=CC(=O)CNC1,6.159,83.55,-0.2079,-0.0138,0.1941,0.160869,33.17,-419.232775,-419.223834,-419.22289,-419.266475,9
108774,CNC1=CC(=O)COC1,6.0423,79.86,-0.2138,-0.0211,0.1927,0.148113,32.386,-439.111005,-439.102142,-439.101198,-439.144718,9
108775,CNC1=CC(=O)NCC1,5.9912,82.45,-0.2066,0.0,0.2065,0.161589,33.146,-419.261548,-419.25269,-419.251746,-419.295023,9
108776,CNC1=CC(=O)OCC1,7.3376,78.62,-0.2163,-0.0103,0.206,0.148672,32.185,-439.13793,-439.12909,-439.128146,-439.171713,9
108777,OCC1=CC(=N)OCC1,5.0513,79.26,-0.2369,-0.023,0.2139,0.148446,31.828,-439.103244,-439.09462,-439.093676,-439.136875,9
108778,C1CC(=CC(=O)C1)CO,5.2899,80.61,-0.2282,-0.0391,0.1891,0.159568,32.756,-423.064917,-423.056089,-423.055145,-423.098751,9
108779,C1CNC(=CC1=O)CO,4.6214,77.69,-0.2116,-0.025,0.1865,0.149135,32.032,-439.121658,-439.113123,-439.112179,-439.155126,9
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108804,CCC1=CN(C(=O)C1)C,3.3065,84.62,-0.2011,0.0034,0.2045,0.170388,34.584,-403.206882,-403.197308,-403.196363,-403.241672,9
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108808,CN1C=C(CC1=O)CO,3.5573,76.92,-0.2001,0.0036,0.2037,0.146673,33.385,-439.126206,-439.116759,-439.115814,-439.160929,9
108809,CNC1=NC(C)C(=O)N1,4.0574,75.41,-0.2264,0.009,0.2353,0.148195,33.476,-435.328207,-435.318941,-435.317997,-435.362361,9
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108886,CNC1=NC(CO1)C#C,2.0436,77.49,-0.2194,0.0423,0.2616,0.135793,32.507,-417.987034,-417.977847,-417.976903,-418.021971,9
108887,CNC1=NC(CO1)C#N,5.0372,72.12,-0.2353,0.0235,0.2588,0.125555,30.436,-434.09506,-434.086236,-434.085292,-434.129739,9
108888,COC1=NC(CN1)C#C,1.7865,76.17,-0.2246,0.0417,0.2663,0.136105,32.204,-417.982981,-417.97412,-417.973176,-418.016883,9
108889,COC1=NC(CN1)C#N,4.6466,70.95,-0.2421,0.0221,0.2642,0.125825,30.142,-434.090868,-434.082353,-434.081408,-434.124644,9
108890,[NH3+]CC1=N[C-](CO1)C#N,4.0513,84.82,-0.2382,-0.0923,0.1459,0.120489,35.657,-434.07046,-434.059673,-434.058729,-434.107975,9
108891,OCC1=CC(CC1)C#C,2.3326,84.82,-0.2328,0.0255,0.2583,0.158111,34.553,-385.863798,-385.854435,-385.853491,-385.89828,9
108892,OCC1=CC(CC1)C#N,5.6929,79.29,-0.2511,0.0081,0.2592,0.147973,32.391,-401.973063,-401.96408,-401.963136,-402.007371,9
108893,OCC1=CC(NC1)C#N,4.7323,75.37,-0.2381,0.0015,0.2396,0.13648,31.834,-418.008706,-417.99979,-417.998846,-418.04299,9
108894,OCC1=CC(OC1)C#C,2.8786,77.3,-0.2407,0.0141,0.2548,0.133815,32.971,-421.778701,-421.769486,-421.768542,-421.813436,9
108895,OCC1=CC(OC1)C#N,5.7831,71.91,-0.2603,-0.0054,0.2549,0.123594,30.9,-437.885821,-437.876997,-437.876052,-437.920237,9
108896,OCC1=NC(CN1)C#C,3.7485,76.31,-0.2379,0.0147,0.2526,0.135847,32.602,-417.978392,-417.969497,-417.968553,-418.012435,9
108897,OCC1=NC(CN1)C#N,4.329,70.88,-0.2442,-0.0031,0.241,0.125902,30.51,-434.083768,-434.075279,-434.074335,-434.11764,9
108898,OCC1=NC(CO1)C#C,2.9379,72.12,-0.2663,0.0082,0.2744,0.123197,31.588,-437.858058,-437.849116,-437.848172,-437.892893,9
108899,CCC1=CC(CC1)C=O,3.3874,87.25,-0.2357,-0.0216,0.214,0.181944,34.445,-387.123989,-387.114444,-387.1135,-387.159518,9
108900,CCC1=CC(OC1)C=O,3.5526,79.43,-0.2276,-0.025,0.2025,0.157581,32.855,-423.03921,-423.029942,-423.028998,-423.074377,9
108901,CCC1=CN(CC1)C=O,4.1043,87.9,-0.2035,0.0021,0.2056,0.171396,33.391,-403.195596,-403.186244,-403.1853,-403.230709,9
108902,CCC1=NC(CO1)C=O,1.9718,73.79,-0.2441,-0.0307,0.2134,0.146754,31.696,-439.120608,-439.111521,-439.110577,-439.15577,9
108903,CNC1=NC(CO1)C=O,2.716,71.92,-0.2168,-0.021,0.1958,0.13596,31.198,-455.170351,-455.161292,-455.160348,-455.205368,9
108904,COC1=NC(CN1)C=O,3.0124,70.38,-0.2216,-0.02,0.2016,0.136109,31.016,-455.165473,-455.156656,-455.155712,-455.19979,9
108905,OCC1=CC(CC1)C=O,4.6084,79.97,-0.2346,-0.0201,0.2145,0.158169,33.275,-423.043519,-423.03416,-423.033216,-423.078746,9
108906,OCC1=CC(OC1)C=O,4.0202,72.36,-0.2276,-0.024,0.2036,0.133809,31.665,-458.958381,-458.949297,-458.948353,-458.993217,9
108907,C1CN(C=C1CO)C=O,5.2544,80.21,-0.2023,0.0041,0.2065,0.147497,32.231,-439.114405,-439.105117,-439.104173,-439.149848,9
108908,OCC1=NC(CN1)C=O,2.7858,70.61,-0.2346,-0.0314,0.2032,0.135868,31.445,-455.160908,-455.152012,-455.151068,-455.195525,9
108909,OCC1=NC(CO1)C=O,2.105,66.6,-0.2568,-0.0407,0.2161,0.123329,30.311,-475.040205,-475.031395,-475.030451,-475.07494,9
108910,CC12CC(C1)C(CO)=C2,1.4188,84.94,-0.2099,0.0264,0.2363,0.182381,34.251,-387.05834,-387.049527,-387.048583,-387.091663,9
108911,CC12CC(O1)C(CO)=C2,0.7588,76.71,-0.2284,0.005,0.2334,0.158299,32.894,-422.979801,-422.971261,-422.970317,-423.012907,9
108912,CCC1=CC2(C)CC1C2,0.158,92.24,-0.2112,0.0235,0.2347,0.206052,35.471,-351.13969,-351.130709,-351.129765,-351.173142,9
108913,CCC1=CC2(C)CC1O2,1.781,84.26,-0.2216,0.0103,0.2319,0.181658,34.293,-387.059631,-387.05076,-387.049816,-387.093182,9
108914,CCC1=CC2(O)CC1C2,1.5066,84.44,-0.2172,0.0179,0.2351,0.182497,34.315,-387.065376,-387.056681,-387.055737,-387.098586,9
108915,OCC1=CC2(O)CC1C2,2.3101,77.19,-0.2158,0.0205,0.2363,0.15879,33.1,-422.984107,-422.97558,-422.974636,-423.017188,9
108916,CC12CC1CC(CO)=C2,1.4683,85.32,-0.2135,0.0301,0.2436,0.182164,34.953,-387.089861,-387.080728,-387.079784,-387.12355,9
108917,CC12CC1NC(CO)=N2,3.6712,76.94,-0.2252,0.0231,0.2483,0.159191,33.651,-419.207774,-419.198935,-419.197991,-419.241113,9
108918,CC12CC1OC(CO)=N2,2.9633,72.72,-0.2498,0.014,0.2638,0.146965,32.202,-439.086669,-439.078064,-439.077119,-439.119962,9
108919,CC12CN1CC(CO)=C2,2.1261,81.77,-0.2107,0.0209,0.2316,0.17035,34.085,-403.127782,-403.118769,-403.117825,-403.161445,9
108920,CC12NC1CC(CO)=C2,1.9013,81.23,-0.2255,0.0173,0.2428,0.171076,33.964,-403.132542,-403.12372,-403.122776,-403.16588,9
108921,CC12OC1CC(CO)=C2,1.0504,77.17,-0.2366,0.0049,0.2415,0.158149,33.367,-423.018506,-423.009737,-423.008793,-423.051845,9
108922,CCC1=CC2(C)CC2C1,0.2314,92.72,-0.2145,0.0282,0.2426,0.205852,36.166,-351.170481,-351.161168,-351.160224,-351.204394,9
108923,CCC1=CC2(C)NC2C1,1.4376,89.12,-0.2201,0.023,0.2431,0.194405,35.374,-367.211348,-367.202181,-367.201237,-367.245197,9
108924,CCC1=CC2(C)OC2C1,1.972,84.99,-0.2314,0.0105,0.2419,0.181469,34.791,-387.097669,-387.088531,-387.087587,-387.131561,9
108925,CCC1=CC2(O)CC2C1,1.3064,85.06,-0.2189,0.024,0.2428,0.182136,35.073,-387.092281,-387.08323,-387.082285,-387.125994,9
108926,CCC1=NC2(C)CC2O1,0.8859,79.96,-0.2355,0.0268,0.2624,0.170353,33.646,-403.166493,-403.157579,-403.156635,-403.200217,9
108927,CNC1=NC2(C)CC2O1,1.4617,78.14,-0.2072,0.0571,0.2643,0.159543,33.097,-419.214689,-419.205881,-419.204937,-419.248052,9
108928,COC1=NC2(C)CC2N1,1.5201,77.06,-0.2135,0.0572,0.2707,0.159287,33.325,-419.210738,-419.201914,-419.200969,-419.243964,9
108929,OCC1=CC2(O)CC2C1,1.9205,77.66,-0.218,0.0258,0.2438,0.158373,33.896,-423.011714,-423.002832,-423.001888,-423.04518,9
108930,CCC1=CC2(CC1)CC2,0.3049,94.83,-0.21,0.0323,0.2424,0.206277,35.612,-351.167852,-351.158579,-351.157635,-351.202229,9
108931,CCC1=CC2(CC2)OC1,1.6708,88.46,-0.2046,0.0216,0.2263,0.181772,34.301,-387.087227,-387.07813,-387.077186,-387.121567,9
108932,CCC1=CC2(CN2)CC1,1.6992,91.7,-0.214,0.0204,0.2345,0.195145,34.665,-367.211335,-367.202211,-367.201266,-367.245737,9
108933,CCC1=CC2(CO2)CC1,2.2319,87.08,-0.2303,0.0161,0.2464,0.182315,33.946,-387.094764,-387.085722,-387.08477800000003,-387.129209,9
108934,CCC1=NC2(CC2)CO1,1.0703,82.49,-0.2227,0.0276,0.2503,0.171184,32.899,-403.164848,-403.155995,-403.155051,-403.199136,9
108935,CNC1=NC2(CC2)CO1,1.6053,80.17,-0.1981,0.0612,0.2593,0.160134,32.472,-419.213563,-419.204707,-419.203763,-419.247768,9
108936,COC1=NC2(CC2)CN1,1.5065,78.34,-0.202,0.0601,0.2621,0.160412,32.22,-419.209031,-419.200461,-419.199517,-419.242377,9
108937,C1CC2(CC2)C=C1CO,1.5587,87.44,-0.209,0.0349,0.2439,0.182534,34.437,-387.087514,-387.07839,-387.077446,-387.121745,9
108938,C1CC12C=C(CO2)CO,2.3541,81.1,-0.2048,0.0237,0.2285,0.158041,33.095,-423.006301,-422.997368,-422.996423,-423.04044,9
108939,OCC1=CC2(CN2)CC1,2.5284,84.17,-0.2129,0.0229,0.2358,0.171512,33.44,-403.13113,-403.12221,-403.121266,-403.165162,9
108940,OCC1=CC2(CO2)CC1,1.6238,79.28,-0.2366,0.0107,0.2473,0.158912,32.571,-423.015815,-423.00706,-423.006115,-423.050164,9
108941,OCC1=NC2(CC2)CN1,3.5939,78.7,-0.2151,0.0241,0.2392,0.16019,32.617,-419.205288,-419.196682,-419.195738,-419.23876,9
108942,C1CC12COC(=N2)CO,3.003,74.7,-0.2367,0.0181,0.2548,0.147631,31.555,-439.085734,-439.077147,-439.076202,-439.119569,9
108943,CC1C2C=C(CO)CN12,2.2587,81.04,-0.2072,0.0192,0.2264,0.170957,33.459,-403.12283,-403.113991,-403.113047,-403.15638,9
108944,CC1C2CC(CO)=CC12,1.501,84.51,-0.2134,0.0288,0.2422,0.182661,34.412,-387.086026,-387.076959,-387.076014,-387.119873,9
108945,CC1C2NC(CO)=NC12,3.7943,75.72,-0.2173,0.0211,0.2384,0.159867,32.993,-419.202648,-419.193812,-419.192868,-419.236354,9
108946,CC1C2OC(CO)=NC12,3.0072,71.96,-0.2469,0.0126,0.2595,0.147533,31.565,-439.081364,-439.072761,-439.071817,-439.115008,9
108947,CCC1=CC2C(C)C2C1,0.2437,92.0,-0.2142,0.027,0.2412,0.206301,35.64,-351.166752,-351.157488,-351.156544,-351.200844,9
108948,CCC1=CC2C(O)C2C1,1.7787,84.39,-0.2187,0.0146,0.2333,0.18297,34.19,-387.091,-387.082181,-387.081237,-387.124526,9
108949,CCC1=NC2C(C)C2O1,1.2056,79.24,-0.2324,0.022,0.2545,0.171101,32.932,-403.160453,-403.151572,-403.150628,-403.194569,9
108950,CCC1=NC2C(O)C2O1,0.4407,71.87,-0.2368,0.0185,0.2553,0.147363,31.675,-439.08246,-439.073772,-439.072828,-439.116566,9
108951,CN1C2CC(CO)=CC12,2.7274,80.88,-0.2146,0.0156,0.2301,0.170752,33.524,-403.118466,-403.109579,-403.108634,-403.152082,9
108952,CNC1=NC2C(C)C2O1,1.4279,76.89,-0.2089,0.0587,0.2676,0.159969,32.614,-419.211274,-419.202375,-419.201431,-419.245129,9
108953,CNC1=NC2C(N)C2O1,2.3967,72.51,-0.215,0.0518,0.2668,0.149151,32.25,-435.254253,-435.245457,-435.244513,-435.287986,9
108954,CNC1=NC2C(O)C2O1,1.4936,69.28,-0.2165,0.0484,0.265,0.136545,31.218,-455.133144,-455.124689,-455.123745,-455.166332,9
108955,COC1=NC2C(C)C2N1,1.5235,75.92,-0.2057,0.0545,0.2602,0.160061,32.561,-419.206239,-419.197425,-419.196481,-419.239874,9
108956,COC1=NC2C(N)C2N1,2.1295,72.02,-0.2092,0.0479,0.2571,0.149411,32.095,-435.249681,-435.241109,-435.240165,-435.282787,9
108957,COC1=NC2C(O)C2N1,0.6932,68.58,-0.2118,0.044,0.2558,0.136817,30.991,-455.130298,-455.121979,-455.121035,-455.163231,9
108958,NC1C2NC(CO)=NC12,1.0395,72.03,-0.2075,0.0116,0.2191,0.149479,32.486,-435.242781,-435.234128,-435.233184,-435.276627,9
108959,OCC1=CC2C(O)C2C1,2.8585,77.34,-0.2192,0.0054,0.2245,0.159437,32.846,-423.010592,-423.001995,-423.001051,-423.044092,9
108960,OCC1=NC2C(O)C2N1,2.7041,68.39,-0.2232,0.0135,0.2367,0.136334,31.614,-455.126405,-455.117879,-455.116935,-455.159796,9
108961,OCC1=NC2C(O)C2O1,2.7149,64.82,-0.2506,0.0096,0.2602,0.12396,30.25,-475.002343,-474.994055,-474.993111,-475.035585,9
108962,CCC1=CC2C3CC1C23,0.3112,87.64,-0.209,0.0243,0.2333,0.18434,31.508,-349.934345,-349.926535,-349.92559,-349.966739,9
108963,CCC1=CC2C3CC1N23,1.8085,83.54,-0.2063,0.0097,0.216,0.172854,30.583,-365.978925,-365.971199,-365.970254,-366.01133600000003,9
108964,CCC1=CC2C3OC1C23,1.3703,80.58,-0.2183,0.0068,0.2251,0.159855,30.254,-385.849112,-385.841468,-385.840524,-385.881546,9
108965,COC1=NC2C3CN1C23,1.0934,71.9,-0.2208,0.0237,0.2445,0.138012,27.642,-417.95403,-417.946936,-417.945992,-417.98558,9
108966,OCC1=CC2C3C1CN23,2.9969,76.6,-0.2167,0.0112,0.2279,0.148868,29.491,-401.890769,-401.883216,-401.882272,-401.92301,9
108967,OCC1=CC2C3CC1C23,1.4898,80.21,-0.208,0.0271,0.2351,0.160634,30.294,-385.853474,-385.845828,-385.844884,-385.885746,9
108968,OCC1=CC2C3CC1N23,2.3773,76.17,-0.2062,0.012,0.2182,0.149114,29.373,-401.897951,-401.890404,-401.889459,-401.93018,9
108969,OCC1=CC2C3OC1C23,1.3297,73.09,-0.2173,0.009,0.2263,0.13619,29.029,-421.767959,-421.76049,-421.759546,-421.800172,9
108970,OCC1=NC2C3CN1C23,3.3812,71.45,-0.2377,-0.0079,0.2298,0.137645,28.17,-417.95023,-417.943051,-417.942107,-417.981916,9
108971,CCC1=CC2C3CC2C13,0.2724,88.64,-0.2091,0.0144,0.2234,0.183998,31.264,-349.907736,-349.899976,-349.899032,-349.940136,9
108972,CCC1=CC2C3CN2C13,1.7192,84.86,-0.2097,0.0008,0.2105,0.17235,30.504,-365.936458,-365.928796,-365.927852,-365.968814,9
108973,CCC1=CC2C3OC2C13,2.0963,80.55,-0.2228,0.0001,0.2228,0.159326,30.267,-385.817478,-385.809843,-385.808899,-385.849833,9
108974,OCC1=CC2C3CC2C13,1.5299,81.45,-0.2079,0.0171,0.225,0.160264,30.059,-385.826471,-385.818869,-385.817925,-385.858731,9
108975,OCC1=CC2C3CN2C13,1.104,77.27,-0.2158,-0.0046,0.2111,0.148992,29.1,-401.856705,-401.849367,-401.848423,-401.888632,9
108976,OCC1=CC2C3OC2C13,2.6474,73.31,-0.2215,0.0026,0.2241,0.13554,29.085,-421.736154,-421.728666,-421.727722,-421.768396,9
108977,CCC1=CC2CC(C1)O2,1.7719,83.81,-0.2272,0.0104,0.2377,0.184036,32.152,-387.084517,-387.076367,-387.075422,-387.117431,9
108978,CCC1=CC2CC(C2)C1,0.238,91.41,-0.2209,0.0257,0.2466,0.208209,33.523,-351.163718,-351.15539,-351.154446,-351.196673,9
108979,CCC1=NC2CC(C2)O1,1.5176,79.35,-0.2414,0.0249,0.2663,0.17268,31.098,-403.158142,-403.150164,-403.14922,-403.191162,9
108980,COC1=NC2CC(C2)N1,1.6306,76.35,-0.2132,0.0491,0.2623,0.162003,30.508,-419.205084,-419.197338,-419.196394,-419.237191,9
108981,OCC1=CC2CC(C1)O2,1.0138,76.08,-0.2329,0.0054,0.2383,0.160775,30.698,-423.006082,-422.998322,-422.997378,-423.038356,9
108982,OCC1=CC2CC(C2)C1,1.487,84.08,-0.2194,0.0282,0.2476,0.184463,32.359,-387.083631,-387.075437,-387.074493,-387.116463,9
108983,OCC1=NC2CC(C2)O1,3.7283,72.12,-0.2565,0.0117,0.2682,0.149633,29.397,-439.080558,-439.073082,-439.072138,-439.112592,9
108984,CC12CC(C1)C=C2CO,1.634,84.14,-0.2093,0.027,0.2363,0.182387,34.236,-387.05748,-387.048687,-387.047743,-387.090738,9
108985,CC12CC(O1)C=C2CO,0.728,76.03,-0.2284,0.0052,0.2336,0.158354,32.855,-422.979243,-422.970732,-422.969788,-423.012277,9
108986,CCC1=CC2CC1(C)C2,0.3273,91.29,-0.2109,0.0228,0.2336,0.206192,35.428,-351.138047,-351.129121,-351.128177,-351.171335,9
108987,CCC1=CC2CC1(C)O2,1.8013,83.56,-0.2218,0.0096,0.2314,0.181815,34.24,-387.058185,-387.049366,-387.048422,-387.091585,9
108988,CCC1=CC2CC1(O)C2,1.2939,84.02,-0.2169,0.0185,0.2354,0.182418,34.376,-387.065532,-387.056745,-387.055801,-387.098935,9
108989,OCC1=CC2CC1(O)C2,1.5713,76.78,-0.2155,0.0223,0.2378,0.158783,33.093,-422.983959,-422.975384,-422.97444,-423.017148,9
108990,CCC1=CC2CC1C2=O,2.5927,82.51,-0.2346,0.0067,0.2413,0.159469,31.482,-385.888646,-385.880443,-385.879499,-385.921791,9
108991,CCC1=CC2NC1C2=O,3.3771,78.82,-0.2335,-0.0006,0.233,0.148182,30.689,-401.926026,-401.917954,-401.91701,-401.959123,9
108992,CCC1=CC2OC1C2=O,2.6945,75.26,-0.2523,-0.0059,0.2464,0.135195,30.188,-421.803726,-421.795636,-421.794692,-421.837,9
108993,OCC1=CC2CC1C2=O,3.0851,75.12,-0.2332,0.0062,0.2394,0.135705,30.309,-421.807024,-421.798964,-421.79802,-421.840061,9
108994,OCC1=CC2NC1C2=O,3.7809,71.56,-0.2338,0.0017,0.2355,0.124405,29.502,-437.844517,-437.836613,-437.835669,-437.877424,9
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109000,CCC1=CC2NC1C2O,2.2117,81.12,-0.2182,0.0098,0.2279,0.172385,32.419,-403.107529,-403.099296,-403.098352,-403.140485,9
109001,CCC1=CC2OC1C2C,1.8414,84.34,-0.224,0.0099,0.2339,0.182232,33.741,-387.053435,-387.044699,-387.043754,-387.086891,9
109002,CCC1=CC2OC1C2O,1.6888,77.29,-0.2362,0.004,0.2402,0.159267,31.941,-422.983974,-422.975758,-422.974813,-423.017027,9
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109009,OCC1=CC2CC1C=C2,1.4888,80.03,-0.2107,0.0048,0.2155,0.160931,30.578,-385.872771,-385.865094,-385.864149,-385.905035,9
109010,OCC1=CC2OC1C=C2,2.3244,72.06,-0.2118,-0.0108,0.201,0.136318,29.457,-421.785715,-421.778162,-421.777218,-421.817941,9
109011,CC12CC(CO)=CC1N2,2.9688,81.08,-0.216,0.0148,0.2309,0.170813,34.099,-403.133842,-403.124827,-403.123883,-403.167531,9
109012,CC12CC(CO)=CC1O2,2.7271,77.28,-0.2304,0.0099,0.2403,0.157716,33.598,-423.016614,-423.007642,-423.006698,-423.050277,9
109013,CC12CC1C=C(CO)C2,1.5193,85.06,-0.2131,0.0297,0.2428,0.182194,34.869,-387.089707,-387.080599,-387.079655,-387.123395,9
109014,CC12CC1N=C(CO)N2,2.2105,76.85,-0.2139,0.0214,0.2353,0.159628,33.546,-419.205479,-419.196702,-419.195758,-419.238826,9
109015,CC12CC1N=C(CO)O2,3.2908,72.73,-0.2488,0.0146,0.2634,0.146998,32.155,-439.088227,-439.079622,-439.078677,-439.121524,9
109016,CCC1=CC2CC2(C)C1,0.2753,92.41,-0.214,0.0279,0.2419,0.205859,36.086,-351.170384,-351.161124,-351.16018,-351.204222,9
109017,CCC1=CC2CC2(O)C1,1.4555,85.03,-0.215,0.0227,0.2376,0.182205,34.921,-387.093133,-387.08421,-387.083266,-387.126626,9
109018,CCC1=CC2NC2(C)C1,1.456,88.82,-0.2185,0.0212,0.2397,0.194459,35.306,-367.211178,-367.202054,-367.20111,-367.244941,9
109019,CCC1=CC2OC2(C)C1,2.0055,84.59,-0.2318,0.0085,0.2403,0.181538,34.743,-387.097308,-387.088201,-387.087257,-387.131144,9
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109021,CNC1=NC2CC2(C)O1,1.6202,77.76,-0.208,0.0602,0.2681,0.15941,33.223,-419.217745,-419.208873,-419.207929,-419.251154,9
109022,COC1=NC2CC2(C)N1,1.7214,77.24,-0.2129,0.0574,0.2703,0.159521,33.129,-419.210605,-419.201835,-419.200891,-419.243776,9
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109027,CCC1=CC2OC2C1=O,3.104,74.44,-0.2439,-0.0688,0.1751,0.135529,30.379,-421.83255,-421.824367,-421.823422,-421.8657,9
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109032,OCC1=CC2OC2C1=O,2.6051,67.29,-0.2457,-0.0684,0.1773,0.111765,29.194,-457.751875,-457.743861,-457.742917,-457.784885,9
109033,CC1C2CC2C=C1CO,1.4927,84.32,-0.2144,0.0292,0.2436,0.182718,34.473,-387.084921,-387.075936,-387.074992,-387.118481,9
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109041,CCC1=CC2OC2C1C,2.0184,83.73,-0.2337,0.0066,0.2402,0.182246,34.119,-387.089281,-387.080349,-387.079405,-387.12291,9
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109043,CN1C2CC2N=C1CO,4.0758,76.97,-0.2106,0.0259,0.2364,0.159818,32.43,-419.196597,-419.187864,-419.18692,-419.230216,9
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109047,OCC1=CC2OC2C1O,1.1724,68.67,-0.2485,-0.0115,0.2371,0.135789,31.136,-458.934533,-458.926316,-458.925371,-458.967491,9
109048,CCC1=CC2CC2CC1,0.272,92.33,-0.2127,0.0273,0.24,0.207898,34.538,-351.170383,-351.161653,-351.160708,-351.203713,9
109049,CCC1=CC2CC2OC1,1.0914,85.26,-0.2148,0.0193,0.2341,0.183427,33.24,-387.082328,-387.07375,-387.072806,-387.115667,9
109050,CCC1=CC2NC2CC1,1.2033,88.78,-0.2167,0.0204,0.2371,0.19649,33.713,-367.212492,-367.203903,-367.202959,-367.245729,9
109051,CCC1=CC2OC2CC1,1.9276,84.66,-0.2292,0.0063,0.2355,0.183696,32.961,-387.097289,-387.088783,-387.087839,-387.130512,9
109052,CCC1=NC2CC2CO1,1.7147,80.76,-0.2268,0.0239,0.2507,0.172294,32.07,-403.15903,-403.150566,-403.149622,-403.192476,9
109053,OCC1=CC2CC2CC1,1.41,84.95,-0.2111,0.0311,0.2422,0.184091,33.409,-387.090729,-387.082126,-387.081182,-387.123987,9
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109060,CCC1=CC2CC3C2C13,0.3254,87.76,-0.2106,0.0244,0.235,0.184356,31.514,-349.934356,-349.926546,-349.925602,-349.966789,9
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109090,CCC1=CC=CC=CC1,0.6306,95.06,-0.2072,-0.0263,0.1809,0.184132,33.409,-349.984701,-349.976114,-349.975169,-350.017935,9
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109100,CCC1=CNC(=O)C1=O,5.4996,73.67,-0.2385,-0.0917,0.1467,0.123956,31.237,-437.946079,-437.937372,-437.936428,-437.979978,9
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109211,CC12CN1C(CO)=NC2,3.5463,76.58,-0.2487,0.0013,0.25,0.159443,32.682,-419.197825,-419.189173,-419.188229,-419.230978,9
109212,CCC1=CCC2(C)CC12,0.1991,92.23,-0.2154,0.0295,0.2449,0.205922,36.057,-351.170644,-351.161355,-351.160411,-351.204526,9
109213,CCC1=CCC2(C)NC12,1.5359,88.77,-0.2204,0.0234,0.2439,0.194482,35.286,-367.211042,-367.201888,-367.200943,-367.244832,9
109214,CCC1=CCC2(C)OC12,1.7728,84.66,-0.2317,0.0111,0.2428,0.1815,34.751,-387.096903,-387.087756,-387.086812,-387.130766,9
109215,CCC1=CCC2(O)CC12,1.1843,84.99,-0.2192,0.0255,0.2447,0.182145,35.0,-387.093149,-387.08413,-387.083186,-387.126782,9
109216,CNC1=NCC2(C)OC12,2.2843,78.21,-0.2182,0.0223,0.2405,0.159184,33.348,-419.206946,-419.19799,-419.197046,-419.240395,9
109217,COC1=NCC2(C)CN12,1.1562,76.93,-0.2344,0.0346,0.269,0.159757,32.194,-419.201454,-419.192857,-419.191913,-419.234499,9
109218,OCC1=CCC2(O)CC12,1.4476,77.61,-0.2183,0.0289,0.2472,0.15841,33.832,-423.012561,-423.00371,-423.002766,-423.045945,9
109219,CCC1=CCC2(C1)CC2,0.3112,92.57,-0.2241,0.0345,0.2586,0.206152,35.448,-351.166094,-351.156882,-351.155937,-351.200661,9
109220,CCC1=CCC2(CO2)C1,1.8515,85.39,-0.2336,0.0277,0.2614,0.182051,33.917,-387.092767,-387.083791,-387.082847,-387.127092,9
109221,CCC1=NCC2(O1)CC2,1.3897,80.83,-0.2293,0.0296,0.2588,0.170913,32.963,-403.163173,-403.154321,-403.153377,-403.197551,9
109222,COC1=NCC2(CC2)N1,1.4928,77.68,-0.2086,0.0616,0.2701,0.160178,32.254,-419.205723,-419.197131,-419.196187,-419.239148,9
109223,C1CC12CC=C(C2)CO,1.5065,85.28,-0.2232,0.0371,0.2603,0.182408,34.278,-387.085626,-387.076558,-387.075614,-387.120087,9
109224,OCC1=CCC2(CN2)C1,1.1282,81.77,-0.2272,0.0333,0.2604,0.171176,33.402,-403.128196,-403.119293,-403.118349,-403.162411,9
109225,OCC1=CCC2(CO2)C1,2.3408,78.07,-0.2324,0.03,0.2624,0.15833,32.731,-423.012255,-423.003452,-423.002508,-423.046306,9
109226,OCC1=NCC2(CC2)N1,3.7689,77.55,-0.2196,0.0248,0.2444,0.159988,32.605,-419.201788,-419.1932,-419.192256,-419.235275,9
109227,C1CC12CN=C(O2)CO,3.2576,73.63,-0.2437,0.0201,0.2638,0.147466,31.534,-439.084416,-439.075898,-439.074954,-439.118168,9
109228,CC1C2CC=C(CO)C12,1.4558,84.25,-0.2147,0.0319,0.2466,0.182608,34.447,-387.086516,-387.077439,-387.076494,-387.120297,9
109229,CC1C2CN=C(CO)N12,3.4797,75.87,-0.243,0.0008,0.2438,0.15986,32.24,-419.193668,-419.185089,-419.184145,-419.226862,9
109230,CC1C2N1CC=C2CO,2.2764,81.96,-0.2105,0.0234,0.234,0.170626,33.731,-403.12749,-403.118485,-403.117541,-403.161248,9
109231,CCC1=CCC2C(C)C12,0.204,91.65,-0.2155,0.0286,0.2441,0.206307,35.643,-351.166829,-351.157568,-351.156624,-351.200908,9
109232,CCC1=CCC2C(O)C12,1.716,84.19,-0.2189,0.0165,0.2354,0.182923,34.152,-387.091263,-387.082444,-387.0815,-387.124848,9
109233,CN1C2CC=C(CO)C12,1.3613,80.84,-0.2176,0.0194,0.237,0.170716,33.54,-403.118827,-403.109928,-403.108984,-403.152413,9
109234,COC1=NCC2C(C)N12,1.368,76.18,-0.2296,0.0339,0.2635,0.160248,31.697,-419.19735,-419.188859,-419.187915,-419.230387,9
109235,OCC1=CCC2C(O)C12,2.1688,76.81,-0.2188,0.0198,0.2386,0.159238,32.934,-423.010955,-423.002329,-423.001384,-423.044296,9
109236,CC12CC1CC=C2CO,1.533,84.45,-0.2147,0.034,0.2487,0.182339,34.874,-387.089243,-387.080161,-387.079217,-387.122743,9
109237,CC12CN1CC=C2CO,2.3278,80.94,-0.2119,0.0243,0.2362,0.170483,34.025,-403.127208,-403.118242,-403.117298,-403.160676,9
109238,CC12NC1CC=C2CO,1.9247,80.49,-0.2274,0.0214,0.2488,0.171182,33.908,-403.131464,-403.122639,-403.121695,-403.164742,9
109239,CC12OC1CC=C2CO,0.9962,76.48,-0.2366,0.0091,0.2457,0.15824,33.331,-423.017097,-423.008312,-423.007368,-423.050404,9
109240,CCC1=CCC2CC12C,0.2497,91.65,-0.2153,0.028,0.2433,0.206035,36.067,-351.168615,-351.159375,-351.158431,-351.202262,9
109241,CCC1=CCC2CC12O,1.2521,84.51,-0.2202,0.0242,0.2444,0.182385,34.941,-387.092893,-387.083946,-387.083002,-387.126157,9
109242,CCC1=CCC2NC12C,1.558,88.2,-0.2222,0.0236,0.2458,0.194611,35.263,-367.20917,-367.200073,-367.199129,-367.242753,9
109243,CCC1=CCC2OC12C,1.7967,84.15,-0.2311,0.0114,0.2425,0.181687,34.678,-387.095431,-387.08637,-387.085426,-387.129056,9
109244,OCC1=CCC2CC12O,1.1299,76.76,-0.2261,0.0208,0.2469,0.158881,33.623,-423.013835,-423.005134,-423.004189,-423.046938,9
109245,CCC1=CCC2CC1C2,0.1557,91.25,-0.2202,0.028,0.2482,0.208231,33.468,-351.164451,-351.156138,-351.155194,-351.197241,9
109246,CCC1=CCC2CC1O2,1.6706,83.64,-0.2265,0.0124,0.2389,0.184146,32.073,-387.084706,-387.076602,-387.075658,-387.117359,9
109247,OCC1=CCC2CC1C2,1.4104,84.04,-0.2181,0.0334,0.2515,0.184645,32.23,-387.084215,-387.07609,-387.075146,-387.116836,9
109248,OCC1=CCC2CC1O2,1.8693,76.49,-0.2251,0.0173,0.2424,0.160401,30.902,-423.004218,-422.996256,-422.995312,-423.036788,9
109249,OCC1=CCN2CC1C2,2.5364,80.27,-0.2067,0.0266,0.2333,0.172912,31.378,-403.109952,-403.101972,-403.101027,-403.142495,9
109250,CCC1=CCC2CC2C1,0.265,91.78,-0.2258,0.0331,0.2589,0.207615,34.54,-351.170463,-351.161665,-351.160721,-351.204018,9
109251,CCC1=CCC2OC2C1,1.8189,84.63,-0.2331,0.0284,0.2615,0.183371,32.982,-387.098527,-387.089921,-387.088977,-387.132115,9
109252,CCC1=NCC2CC2O1,1.6542,80.36,-0.2386,0.0331,0.2717,0.172053,32.156,-403.15728,-403.148763,-403.147819,-403.191035,9
109253,OCC1=CCC2CC2C1,1.4149,84.36,-0.224,0.0366,0.2606,0.183899,33.392,-387.090628,-387.08196,-387.081015,-387.124082,9
109254,OCC1=CCC2CN2C1,1.0023,80.5,-0.2225,0.0223,0.2447,0.172441,32.309,-403.125189,-403.116847,-403.115903,-403.158207,9
109255,OCC1=CCC2NC2C1,1.7528,81.15,-0.2204,0.04,0.2603,0.172518,32.56,-403.133433,-403.124884,-403.12394,-403.166876,9
109256,OCC1=CCC2OC2C1,2.2045,77.28,-0.2311,0.0317,0.2628,0.159647,31.833,-423.018637,-423.010165,-423.009221,-423.052061,9
109257,OCC1=CCN2CC2C1,1.163,80.49,-0.223,0.0219,0.2449,0.172409,32.296,-403.125488,-403.11715,-403.116205,-403.158525,9
109258,OCC1=NCC2CC2O1,3.9111,72.9,-0.2531,0.0223,0.2754,0.148773,30.488,-439.08173,-439.073683,-439.072739,-439.114725,9
109259,CCC1=CCC2CCC12,0.1889,91.46,-0.224,0.0321,0.256,0.207605,33.903,-351.169292,-351.160576,-351.159632,-351.202948,9
109260,CCC1=CCC2COC12,1.6228,84.23,-0.2345,0.0188,0.2533,0.183867,32.19,-387.091477,-387.082986,-387.082042,-387.125039,9
109261,CCC1=CCC2OCC12,1.8344,84.41,-0.2335,0.0237,0.2572,0.183752,32.199,-387.092498,-387.084047,-387.083103,-387.125962,9
109262,COC1=NCC2CCN12,1.5905,76.39,-0.2167,0.0498,0.2665,0.161654,30.068,-419.201442,-419.193356,-419.192411,-419.234418,9
109263,OCC1=CCC2CCC12,1.4342,84.2,-0.2229,0.0347,0.2576,0.183779,32.763,-387.088937,-387.080368,-387.079424,-387.122466,9
109264,OCC1=CCC2COC12,0.7619,76.9,-0.2344,0.0211,0.2555,0.160157,30.998,-423.011345,-423.00305,-423.002105,-423.044642,9
109265,OCC1=CCC2OCC12,2.6701,77.18,-0.2323,0.0262,0.2584,0.159979,31.025,-423.011872,-423.003585,-423.002641,-423.045154,9
109266,OCC1=NCC2CCN12,3.7417,76.24,-0.2288,0.0149,0.2438,0.161514,30.409,-419.197325,-419.189264,-419.18832,-419.230323,9
109267,CCC1=CCC=CC=C1,0.2408,94.23,-0.2123,-0.0268,0.1855,0.18394,33.616,-349.98286,-349.97421,-349.973266,-350.016139,9
109268,C1C=CC=CC(=C1)CO,1.3764,87.33,-0.2112,-0.0255,0.1857,0.160365,32.412,-385.902509,-385.89404,-385.893096,-385.935573,9
109269,CCC1=CCC=CCC1,0.3074,93.53,-0.2253,0.0263,0.2516,0.206937,35.545,-351.173108,-351.163751,-351.162807,-351.207823,9
109270,CCC1=CCN=COC1,2.4167,81.91,-0.2312,-0.0007,0.2305,0.171988,32.861,-403.15208,-403.143215,-403.142271,-403.185958,9
109271,CCC1=NCC=CCO1,1.4523,83.17,-0.2351,0.0136,0.2487,0.171101,33.283,-403.157328,-403.148205,-403.147261,-403.192083,9
109272,COC1=NCC=CCN1,1.7655,78.14,-0.2108,0.0107,0.2216,0.160455,32.945,-419.209491,-419.200456,-419.199512,-419.243463,9
109273,C1CC(=CCC=C1)CO,1.5067,86.69,-0.2215,0.0315,0.2529,0.183174,34.366,-387.093825,-387.084579,-387.083635,-387.129155,9
109274,C1C=C(COC=N1)CO,3.2397,74.67,-0.2297,0.0047,0.2344,0.148063,31.752,-439.072244,-439.06347,-439.062525,-439.106279,9
109275,C1C=CCOC(=N1)CO,3.7829,76.09,-0.2519,0.0037,0.2556,0.14801,31.487,-439.083372,-439.074798,-439.073854,-439.117184,9
109276,CCC1=CCCC(=O)C1,2.8297,85.62,-0.2334,-0.0102,0.2232,0.182736,34.209,-387.137602,-387.128442,-387.127498,-387.172171,9
109277,CCC1=CCCC(=O)N1,3.3326,83.21,-0.2117,0.0014,0.2131,0.172191,33.627,-403.214553,-403.205619,-403.204674,-403.248486,9
109278,CCC1=CCNC(=O)C1,3.6978,82.7,-0.2367,0.0174,0.2541,0.172019,33.535,-403.206958,-403.197791,-403.196847,-403.241898,9
109279,CCC1=CCNC(=O)N1,3.4489,79.14,-0.2064,0.0175,0.2239,0.160912,33.34,-419.274267,-419.265122,-419.264178,-419.308999,9
109280,CCC1=CCOC(=N)C1,3.217,83.18,-0.2461,0.0083,0.2545,0.171512,33.349,-403.175561,-403.166528,-403.165583,-403.210083,9
109281,CCC1=CCOC(=O)C1,4.4516,78.69,-0.252,0.0076,0.2597,0.159082,32.52,-423.077746,-423.068667,-423.067723,-423.113541,9
109282,CCC1=CCOC(=O)N1,4.779,75.47,-0.2231,0.0035,0.2266,0.148464,31.885,-439.146173,-439.137446,-439.136501,-439.180228,9
109283,CCC1=NCCC(=O)O1,1.996,74.47,-0.2688,-0.0206,0.2482,0.147892,31.422,-439.148477,-439.139861,-439.138917,-439.182401,9
109284,COC1=NCCC(=O)N1,2.4403,71.67,-0.2471,-0.0044,0.2426,0.137487,30.614,-455.205182,-455.196816,-455.195872,-455.238446,9
109285,C1CC(=O)CC(=C1)CO,2.9369,78.42,-0.2332,-0.01,0.2233,0.158996,33.05,-423.057889,-423.048883,-423.047939,-423.0922,9
109286,C1CC(=O)NC(=C1)CO,3.832,76.01,-0.2191,-0.0066,0.2125,0.149222,31.894,-439.136883,-439.12842,-439.127476,-439.170276,9
109287,C1C=C(CC(=O)N1)CO,3.449,75.46,-0.2374,0.0208,0.2582,0.148347,32.333,-439.127432,-439.118465,-439.117521,-439.161951,9
109288,C1C=C(NC(=O)N1)CO,4.1455,71.99,-0.214,0.006,0.22,0.138055,31.507,-455.195857,-455.187287,-455.186343,-455.229709,9
109289,OCC1=CCOC(=N)C1,3.1305,76.21,-0.2446,0.0124,0.257,0.147702,32.207,-439.09587,-439.086938,-439.085994,-439.130401,9
109290,C1C=C(CC(=O)O1)CO,4.7183,71.64,-0.2525,0.0118,0.2643,0.135294,31.355,-458.998156,-458.989211,-458.988267,-459.033961,9
109291,C1C=C(NC(=O)O1)CO,5.0835,68.4,-0.229,-0.0078,0.2212,0.125385,30.251,-475.067414,-475.059138,-475.058194,-475.100879,9
109292,C1CN=C(NC1=O)CO,0.6779,71.57,-0.2646,-0.0257,0.2389,0.137362,30.762,-455.199184,-455.1909,-455.189956,-455.232417,9
109293,C1CN=C(OC1=O)CO,2.6282,67.3,-0.2717,-0.0327,0.239,0.124401,29.942,-475.070615,-475.062377,-475.061433,-475.103913,9
109294,CC1CC(CO)=CCO1,2.3271,81.81,-0.2303,0.0316,0.2619,0.181911,35.246,-424.233876,-424.224395,-424.22345,-424.268194,9
109295,CC1CCC=C(CO)C1,1.3795,88.56,-0.2232,0.0383,0.2615,0.206209,36.664,-388.313739,-388.304063,-388.303119,-388.348135,9
109296,CC1CCN=C(CO)O1,4.1845,77.25,-0.2526,0.023,0.2755,0.171425,33.665,-440.312531,-440.303527,-440.302583,-440.346356,9
109297,CCC1=CCCC(C)C1,0.1518,95.8,-0.2249,0.0342,0.259,0.229885,37.852,-352.393423,-352.383584,-352.38264,-352.428029,9
109298,CCC1=CCCC(O)C1,1.2527,88.6,-0.2286,0.0307,0.2593,0.206505,36.601,-388.318213,-388.308659,-388.307715,-388.352557,9
109299,CCC1=CCOC(C)C1,1.2688,89.01,-0.2319,0.0277,0.2596,0.205634,36.42,-388.31352,-388.303883,-388.302938,-388.348049,9
109300,CCC1=NCCC(C)O1,1.9155,84.53,-0.2377,0.036,0.2737,0.194364,35.485,-404.388605,-404.37906,-404.378116,-404.423263,9
109301,OCC1=CCCC(O)C1,0.6031,81.34,-0.2269,0.0348,0.2617,0.182755,35.454,-424.238663,-424.22925,-424.228306,-424.272834,9
109302,CC1(CCC=C1CO)C,1.4403,87.54,-0.223,0.0367,0.2597,0.204728,38.135,-388.307555,-388.29748,-388.296536,-388.342131,9
109303,CC1(C(=CCO1)CO)C,2.3221,80.96,-0.2235,0.0281,0.2517,0.180153,36.881,-424.233115,-424.223053,-424.222109,-424.268142,9
109304,CC1(O)CCC=C1CO,0.8416,80.56,-0.2351,0.026,0.2612,0.181196,36.954,-424.238075,-424.228222,-424.227278,-424.272634,9
109305,CCC1=CCCC1(C)C,0.1498,94.65,-0.224,0.0308,0.2548,0.22851,39.284,-352.386676,-352.376464,-352.37552,-352.421348,9
109306,CCC1=CCCC1(C)O,1.415,87.89,-0.2296,0.0272,0.2568,0.204718,38.243,-388.317029,-388.306985,-388.306041,-388.351613,9
109307,CCC1=CCOC1(C)C,1.5995,87.97,-0.2236,0.0219,0.2456,0.203849,38.071,-388.312364,-388.302127,-388.301183,-388.347778,9
109308,CCC1=CCCC12CC2,0.1263,92.55,-0.2116,0.0309,0.2425,0.206578,35.503,-351.165786,-351.156653,-351.155709,-351.199545,9
109309,CCC1=CCCC11CN1,1.6245,89.11,-0.2142,0.0208,0.235,0.195308,34.594,-367.208613,-367.199583,-367.198639,-367.242516,9
109310,CCC1=CCCC11CO1,1.7126,85.35,-0.2313,0.0167,0.248,0.182646,33.805,-387.094483,-387.085577,-387.084633,-387.128383,9
109311,CCC1=CCOC12CC2,1.611,86.12,-0.2055,0.0202,0.2257,0.181953,34.227,-387.0855,-387.076485,-387.075541,-387.119462,9
109312,C1CC2(CC2)C(=C1)CO,1.4085,85.52,-0.2115,0.0354,0.2469,0.182787,34.334,-387.085623,-387.076611,-387.075667,-387.119499,9
109313,OCC1=CCCC11CN1,2.2851,82.22,-0.2186,0.0236,0.2422,0.171655,33.359,-403.12843,-403.119601,-403.118657,-403.162166,9
109314,OCC1=CCCC11CO1,1.5521,77.81,-0.2372,0.012,0.2492,0.159078,32.524,-423.015033,-423.006266,-423.005321,-423.04954,9
109315,C1CC12C(=CCO2)CO,2.2416,79.17,-0.2062,0.0248,0.231,0.158081,33.084,-423.005527,-422.996604,-422.99566,-423.039722,9
109316,CCC1=CCOC1=NC,2.4012,86.78,-0.2295,-0.0188,0.2106,0.170536,34.014,-403.181013,-403.171458,-403.170513,-403.216392,9
109317,CN=C1OCC=C1CO,1.5233,79.83,-0.2296,-0.0168,0.2128,0.146682,32.892,-439.100623,-439.091154,-439.09021,-439.136607,9
109318,CCC1=CCCC1C#C,0.5572,90.95,-0.2333,0.0251,0.2583,0.181902,35.686,-349.944912,-349.935411,-349.934467,-349.979516,9
109319,CCC1=CCCC1C#N,3.9919,85.59,-0.2505,0.0083,0.2588,0.171779,33.524,-366.053928,-366.044796,-366.043852,-366.088366,9
109320,CCC1=CCNC1C#N,4.6864,82.12,-0.2348,0.0049,0.2396,0.16006,33.124,-382.088547,-382.079408,-382.078463,-382.123158,9
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109330,CCC1=CCOC1C=O,3.602,78.78,-0.2278,-0.027,0.2008,0.157604,32.83,-423.038137,-423.028887,-423.027943,-423.073213,9
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109339,CCC1=CCCC2CC12,0.2193,92.16,-0.2205,0.0279,0.2483,0.207677,34.645,-351.167487,-351.158624,-351.157679,-351.201157,9
109340,CCC1=CCCC2NC12,1.43,88.71,-0.2266,0.0212,0.2478,0.196332,33.813,-367.208265,-367.199526,-367.198582,-367.24189,9
109341,CCC1=CCCC2OC12,1.8584,84.63,-0.2344,0.0094,0.2439,0.183514,33.116,-387.091777,-387.083093,-387.082148,-387.125432,9
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109343,COC1=NCCC2CN12,1.7285,77.24,-0.2279,0.0302,0.2581,0.161254,30.83,-419.194455,-419.186379,-419.185434,-419.227031,9
109344,OCC1=CCCC2CC12,1.3489,84.7,-0.2189,0.0312,0.25,0.18395,33.491,-387.087724,-387.079009,-387.078065,-387.121224,9
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109349,OCC1=NCCC2CN12,4.1682,76.93,-0.2417,-0.0005,0.2412,0.161157,31.107,-419.190527,-419.182496,-419.181552,-419.22308,9
109350,CCC1=CCCC=CC1,0.1599,93.53,-0.2255,0.0222,0.2477,0.206955,35.543,-351.17167,-351.162405,-351.161461,-351.205942,9
109351,CCC1=CCOC=NC1,2.1074,81.34,-0.2323,-0.0012,0.2311,0.171996,32.831,-403.153011,-403.144195,-403.143251,-403.186848,9
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109356,CCC1=CCCCC1=O,3.196,86.47,-0.2348,-0.0435,0.1913,0.183451,33.917,-387.144636,-387.135668,-387.134724,-387.178491,9
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109360,CCC1=CCOCC1=O,2.9616,79.42,-0.2342,-0.0537,0.1804,0.15916,32.461,-423.056029,-423.04723,-423.046286,-423.089837,9
109361,CCC1=CNCCC1=O,4.837,84.69,-0.2077,-0.0262,0.1815,0.172563,33.48,-403.19678,-403.187918,-403.186974,-403.230419,9
109362,CNC1=NCCCC1=O,0.6756,80.33,-0.2171,-0.0532,0.164,0.160243,32.948,-419.250087,-419.240984,-419.24004,-419.284623,9
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109365,CNC1=NCCOC1=O,2.0439,72.73,-0.2296,-0.0409,0.1887,0.137417,30.845,-455.190833,-455.182321,-455.181377,-455.224243,9
109366,C1CC=C(C(=O)C1)CO,2.0734,79.34,-0.2359,-0.0419,0.194,0.159807,32.742,-423.065589,-423.056793,-423.055849,-423.09929,9
109367,C1CNC(=O)C(=C1)CO,2.4784,75.55,-0.2383,-0.0237,0.2147,0.149127,32.1,-439.13025,-439.121582,-439.120638,-439.163746,9
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109369,C1COC(=O)C(=C1)CO,3.4424,71.74,-0.2606,-0.0382,0.2224,0.136392,30.968,-459.003944,-458.995473,-458.994529,-459.03733,9
109370,C1C=C(C(=O)CN1)CO,2.3434,76.19,-0.2245,-0.0433,0.1812,0.148254,32.112,-439.099283,-439.090562,-439.089618,-439.132928,9
109371,C1C=C(C(=O)CO1)CO,2.3242,72.39,-0.235,-0.0519,0.183,0.135497,31.273,-458.976921,-458.968295,-458.967351,-459.010571,9
109372,C1CNC=C(C1=O)CO,5.0336,77.03,-0.2109,-0.0289,0.182,0.149275,32.116,-439.118211,-439.109616,-439.108672,-439.151699,9
109373,CC1CCCC=C1CO,1.3849,88.39,-0.2228,0.0358,0.2586,0.206687,36.472,-388.310167,-388.300658,-388.299714,-388.344264,9
109374,CC1COCC=C1CO,2.5323,81.27,-0.2305,0.029,0.2595,0.182599,34.946,-424.226539,-424.217224,-424.21628,-424.260564,9
109375,CC1OCCC=C1CO,1.5692,81.74,-0.2314,0.0286,0.26,0.182425,35.049,-424.230539,-424.221216,-424.220272,-424.264577,9
109376,CCC1=CCCCC1C,0.1972,95.51,-0.2251,0.0331,0.2582,0.230478,37.574,-352.389812,-352.380182,-352.379238,-352.423954,9
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109378,CCC1=CCCOC1C,1.1204,88.82,-0.2332,0.0268,0.26,0.206169,36.193,-388.310375,-388.300902,-388.299958,-388.344593,9
109379,CCC1=CCOCC1C,1.3707,88.44,-0.2329,0.026,0.2588,0.206379,36.068,-388.306306,-388.296872,-388.295928,-388.340346,9
109380,CCC1=CCOCC1O,1.7772,81.16,-0.2401,0.0142,0.2543,0.182942,34.664,-424.234478,-424.225272,-424.224328,-424.268595,9
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109389,CCC1=CCCOCC1,1.117,88.94,-0.2242,0.0217,0.2458,0.206978,35.355,-388.302027,-388.29275,-388.291806,-388.336264,9
109390,CCC1=CCOCCC1,1.5062,88.57,-0.2318,0.0146,0.2464,0.207004,35.297,-388.299316,-388.290061,-388.289117,-388.333542,9
109391,CCC1=CCOCOC1,2.1907,81.56,-0.2418,0.0089,0.2507,0.183207,33.574,-424.222171,-424.213136,-424.212192,-424.256712,9
109392,CCC1=NCCCCO1,1.8096,84.63,-0.233,0.0194,0.2524,0.19544,34.513,-404.371084,-404.361872,-404.360928,-404.405517,9
109393,CCC1=NCCOCO1,1.0769,77.54,-0.2397,0.0138,0.2534,0.171849,32.686,-440.296909,-440.288056,-440.287112,-440.331018,9
109394,C1CCC=C(CC1)CO,1.4643,88.26,-0.2206,0.0328,0.2534,0.207248,35.772,-388.304223,-388.294859,-388.293915,-388.338419,9
109395,C1CC=C(COC1)CO,1.2461,81.03,-0.236,0.0132,0.2492,0.18369,33.911,-424.221102,-424.212178,-424.211234,-424.255016,9
109396,C1COCCC(=C1)CO,2.0581,81.69,-0.2226,0.0272,0.2498,0.183258,34.205,-424.222775,-424.213658,-424.212714,-424.256844,9
109397,C1CC(=CCOC1)CO,1.3849,80.96,-0.2369,0.0133,0.2502,0.183654,33.895,-424.221853,-424.212925,-424.211981,-424.255868,9
109398,C1C=C(COCO1)CO,0.7539,74.0,-0.2463,0.0071,0.2534,0.15993,32.135,-460.144139,-460.135464,-460.13452,-460.178211,9
109399,C1CCOC(=NC1)CO,4.1199,77.76,-0.2511,0.0122,0.2632,0.172168,32.808,-440.297416,-440.288669,-440.287725,-440.331246,9
109400,C1COCOC(=N1)CO,3.0542,70.57,-0.2569,0.0055,0.2624,0.148576,31.003,-476.222176,-476.213792,-476.212848,-476.255567,9
109401,CC12CC1C(=O)C2CO,4.0376,76.17,-0.2454,-0.0199,0.2255,0.15826,33.639,-423.017292,-423.00835,-423.007406,-423.050898,9
109402,CC12CN1C(=O)C2CO,3.84,71.83,-0.2497,-0.0202,0.2296,0.14666,32.77,-439.065222,-439.056403,-439.055459,-439.098731,9
109403,CC12NC1C(=O)C2CO,4.6853,72.65,-0.2397,-0.0277,0.212,0.146491,33.093,-439.05219,-439.043285,-439.04234,-439.085847,9
109404,CC12OC1C(=O)C2CO,3.5778,68.71,-0.249,-0.0386,0.2103,0.133636,32.417,-458.934934,-458.92608,-458.925136,-458.968631,9
109405,CCC1C(=O)C2CC12C,3.3339,83.59,-0.2322,-0.0069,0.2252,0.181217,35.336,-387.095542,-387.086134,-387.08519,-387.129667,9
109406,CCC1C(=O)C2CC12O,3.8337,76.61,-0.2329,-0.0096,0.2233,0.157241,34.385,-423.015927,-423.006643,-423.005699,-423.050062,9
109407,CCC1C(=O)C2NC12C,3.8871,80.13,-0.2299,-0.0157,0.2141,0.169461,34.699,-403.13087,-403.121522,-403.120578,-403.165063,9
109408,CCC1C(=O)C2OC12C,3.1288,76.1,-0.237,-0.0267,0.2103,0.156645,34.008,-423.014036,-423.004753,-423.003809,-423.048243,9
109409,CCC1C(=O)N2CC12C,4.0369,79.13,-0.2402,-0.0084,0.2319,0.169564,34.498,-403.144089,-403.134782,-403.133838,-403.178157,9
109410,CCN1C(=O)C2CC12C,3.9212,80.15,-0.2276,0.0208,0.2483,0.169826,34.448,-403.153143,-403.143848,-403.142904,-403.187409,9
109411,COC1C(=N)N2CC12C,3.4716,77.92,-0.2333,0.0019,0.2351,0.157761,33.744,-419.154726,-419.145461,-419.144517,-419.189014,9
109412,COC1C(=O)C2CC12C,2.5914,77.32,-0.2218,-0.014,0.2078,0.157287,33.722,-423.009516,-423.000287,-422.999342,-423.0436,9
109413,COC1C(=O)C2CC12O,2.757,69.84,-0.225,-0.0185,0.2065,0.133459,32.661,-458.930015,-458.92101,-458.920065,-458.963902,9
109414,COC1C(=O)C2NC12C,3.4566,73.86,-0.2215,-0.0232,0.1983,0.145361,33.123,-439.039952,-439.030784,-439.02984,-439.074066,9
109415,COC1C(=O)C2OC12C,2.9644,69.87,-0.2284,-0.034,0.1944,0.132546,32.43,-458.922585,-458.913464,-458.91252,-458.956759,9
109416,COC1C(=O)N2CC12C,3.2463,72.88,-0.2331,-0.0167,0.2163,0.145584,32.916,-439.056039,-439.046901,-439.045957,-439.090084,9
109417,OCC1C(=O)C2CC12O,3.0419,69.19,-0.2488,-0.0234,0.2253,0.134774,32.293,-458.939195,-458.930661,-458.929716,-458.972383,9
109418,CCC1C(=O)C=CC1=O,1.4329,75.92,-0.2483,-0.0943,0.154,0.135502,31.004,-421.884489,-421.875988,-421.875044,-421.918245,9
109419,CCN1C(=N)C=CC1=O,2.6694,78.38,-0.2526,-0.0795,0.173,0.137263,30.764,-418.071279,-418.062909,-418.061964,-418.104908,9
109420,CCN1C(=O)C=CC1=O,1.0189,72.12,-0.2679,-0.0922,0.1757,0.124748,29.981,-437.968493,-437.960161,-437.959217,-438.002446,9
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109422,COC1C(=O)C=CC1=O,2.2266,69.73,-0.2393,-0.0983,0.141,0.111288,29.513,-457.788321,-457.779989,-457.779045,-457.821973,9
109423,OCC1C(=O)C=CC1=O,3.3234,68.75,-0.2596,-0.1049,0.1547,0.112679,29.112,-457.807838,-457.79991,-457.798966,-457.840801,9
109424,CC1(C)CC(=O)C1CO,3.5208,78.78,-0.2467,-0.0266,0.2201,0.180256,36.935,-424.239402,-424.229607,-424.228663,-424.273833,9
109425,CC1(C)NC(=O)C1CO,4.6459,75.69,-0.253,0.0255,0.2784,0.169564,36.327,-440.313991,-440.304282,-440.303337,-440.348276,9
109426,CC1(C)OC(=N)C1CO,3.3378,76.51,-0.2601,0.021,0.281,0.169603,35.809,-440.296173,-440.286641,-440.285696,-440.330231,9
109427,CC1(C)OC(=O)C1CO,4.007,71.3,-0.2735,0.0046,0.2781,0.157427,34.977,-460.198643,-460.189166,-460.188222,-460.232782,9
109428,CC1(O)CC(=O)C1CO,4.1349,71.82,-0.2483,-0.0295,0.2188,0.156476,35.841,-460.166416,-460.156885,-460.155941,-460.200567,9
109429,CCC1C(=N)OC1(C)C,2.8263,83.7,-0.256,0.032,0.288,0.192356,37.722,-404.372701,-404.362601,-404.361657,-404.407454,9
109430,CCC1C(=O)CC1(C)C,2.7881,86.15,-0.2339,-0.0137,0.2203,0.203051,38.783,-388.316834,-388.306509,-388.305565,-388.351858,9
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109441,COC1C(=O)OC1(C)C,3.5669,72.22,-0.2488,0.0026,0.2515,0.156253,35.187,-460.188258,-460.178437,-460.177493,-460.222941,9
109442,CCC1C(=N)OC11CC1,2.5047,81.18,-0.2485,0.028,0.2765,0.170203,33.966,-403.139693,-403.130718,-403.129774,-403.173464,9
109443,CCC1C(=O)CC11CC1,2.5902,83.46,-0.2365,-0.019,0.2174,0.180871,35.089,-387.090952,-387.081625,-387.080681,-387.125478,9
109444,CCC1C(=O)CC11CN1,2.4074,79.79,-0.2376,-0.0242,0.2134,0.169605,34.2,-403.132108,-403.122935,-403.121991,-403.166496,9
109445,CCC1C(=O)CC11CO1,1.8501,76.09,-0.2422,-0.0287,0.2135,0.156823,33.492,-423.014781,-423.005724,-423.00478,-423.048993,9
109446,CCC1C(=O)NC11CC1,3.5257,80.6,-0.2389,0.0353,0.2742,0.170053,34.619,-403.160648,-403.151393,-403.150449,-403.194811,9
109447,CCC1C(=O)OC11CC1,3.9601,75.97,-0.269,0.0105,0.2795,0.158229,32.92,-423.043927,-423.0351,-423.034156,-423.077637,9
109448,CCN1C(=O)CC12CC2,3.6334,81.38,-0.2278,0.0372,0.265,0.170053,34.106,-403.159654,-403.150435,-403.149491,-403.194309,9
109449,CNC1C(=N)OC11CC1,1.7238,78.24,-0.228,0.0218,0.2498,0.159085,33.271,-419.175446,-419.166535,-419.165591,-419.20927,9
109450,CNC1C(=O)OC11CC1,3.2008,73.1,-0.23,0.0042,0.2342,0.147069,32.258,-439.078962,-439.070191,-439.069247,-439.112749,9
109451,COC1C(=N)NC11CC1,2.0818,79.2,-0.2257,0.027,0.2526,0.158286,33.85,-419.165609,-419.156549,-419.155605,-419.19938,9
109452,COC1C(=N)OC11CC1,1.7766,74.82,-0.2529,0.0155,0.2684,0.146133,32.392,-439.049983,-439.041175,-439.040231,-439.083743,9
109453,COC1C(=O)CC11CC1,2.114,77.28,-0.2263,-0.027,0.1993,0.156973,33.475,-423.002525,-422.993394,-422.99245,-423.036849,9
109454,COC1C(=O)CC11CN1,1.8049,73.58,-0.2295,-0.0327,0.1968,0.145778,32.561,-439.043235,-439.034281,-439.033337,-439.077332,9
109455,COC1C(=O)CC11CO1,0.6532,69.75,-0.2329,-0.0383,0.1946,0.13285,31.91,-458.924716,-458.915847,-458.914903,-458.958778,9
109456,COC1C(=O)NC11CC1,2.7643,74.23,-0.2321,0.0237,0.2558,0.146088,32.991,-439.071004,-439.061957,-439.061013,-439.105036,9
109457,COC1C(=O)OC11CC1,3.3994,69.64,-0.2532,-0.0021,0.2511,0.134088,31.385,-458.952784,-458.944098,-458.943154,-458.986568,9
109458,OCC1C(=N)OC11CC1,3.0094,73.92,-0.2574,0.0169,0.2743,0.147306,32.117,-439.062884,-439.054413,-439.053469,-439.096132,9
109459,OCC1C(=O)CC11CC1,3.3597,76.06,-0.249,-0.0315,0.2175,0.158121,33.232,-423.013558,-423.004764,-423.00382,-423.047399,9
109460,OCC1C(=O)CC11CN1,2.2955,72.48,-0.2513,-0.0368,0.2145,0.146887,32.318,-439.054499,-439.045884,-439.04494,-439.088119,9
109461,OCC1C(=O)CC11CO1,2.5872,68.81,-0.2561,-0.0413,0.2147,0.133937,31.678,-458.936838,-458.928293,-458.927349,-458.970427,9
109462,OCC1C(=O)NC11CC1,4.4047,73.13,-0.2497,0.0219,0.2716,0.147281,32.703,-439.083208,-439.074528,-439.073583,-439.116645,9
109463,OCC1C(=O)OC11CC1,3.6561,68.7,-0.2756,0.0001,0.2757,0.135087,31.31,-458.965179,-458.956737,-458.955793,-458.998584,9
109464,CC1=CCC(=O)C1CO,3.5773,77.71,-0.2459,-0.0297,0.2162,0.158525,33.431,-423.063769,-423.054831,-423.053887,-423.097608,9
109465,CC1=CNC(=O)C1CO,4.5805,74.54,-0.2184,-0.0097,0.2087,0.147973,32.839,-439.135779,-439.126993,-439.126049,-439.16921,9
109466,CCC1C(=O)CC=C1C,2.6664,85.19,-0.2348,-0.0153,0.2195,0.18132,35.409,-387.138012,-387.128459,-387.127515,-387.172797,9
109467,CCC1C(=O)NC=C1C,3.2687,82.03,-0.2067,0.0021,0.2088,0.170621,34.98,-403.209392,-403.199942,-403.198998,-403.243661,9
109468,CCN1C(=N)CN=C1C,1.4676,82.7,-0.2154,0.0045,0.2198,0.171651,34.189,-399.373266,-399.36399,-399.363046,-399.407464,9
109469,CCN1C(=CCC1=O)C,3.4474,82.2,-0.2024,0.0066,0.209,0.170376,34.587,-403.211334,-403.201968,-403.201024,-403.245691,9
109470,CCN1C(=NCC1=O)C,3.1654,77.62,-0.2376,-0.0067,0.2309,0.159226,33.304,-419.275643,-419.266472,-419.265527,-419.309901,9
109471,CCN1C(=O)CN=C1N,3.9489,74.47,-0.2261,0.0073,0.2335,0.148882,32.764,-435.331653,-435.322779,-435.321835,-435.365462,9
109472,COC1C(=O)CC=C1C,2.2213,78.93,-0.226,-0.0253,0.2007,0.157244,33.871,-423.049666,-423.040274,-423.03933,-423.084385,9
109473,COC1C(=O)CN=C1N,2.5572,70.92,-0.2266,-0.033,0.1936,0.135678,32.287,-455.163755,-455.154935,-455.153991,-455.197502,9
109474,COC1C(=O)NC=C1C,2.6624,75.59,-0.2147,-0.0133,0.2014,0.146554,33.427,-439.11874,-439.109467,-439.108523,-439.152874,9
109475,CCC1C(=N)OCC1=O,1.2366,73.76,-0.2602,-0.0415,0.2187,0.147124,32.017,-439.127039,-439.118238,-439.117294,-439.161382,9
109476,CCC1C(=O)CCC1=O,2.0579,75.85,-0.2409,-0.0418,0.199,0.157738,33.258,-423.086255,-423.07706,-423.076116,-423.121354,9
109477,CCC1C(=O)CNC1=O,2.2422,72.93,-0.2462,-0.0364,0.2097,0.147492,32.366,-439.155501,-439.146586,-439.145642,-439.189898,9
109478,CCC1C(=O)COC1=O,1.5631,68.74,-0.2615,-0.0487,0.2128,0.134972,31.086,-459.028776,-459.020127,-459.019183,-459.062936,9
109479,CCN1C(=N)CCC1=O,2.7511,78.8,-0.2476,-0.0013,0.2463,0.160736,32.42,-419.282381,-419.273444,-419.2725,-419.317086,9
109480,CCN1C(=N)CNC1=O,3.2073,75.02,-0.2399,0.0063,0.2462,0.149476,32.114,-435.339329,-435.33052,-435.329575,-435.373343,9
109481,CCN1C(=N)COC1=N,2.2444,76.69,-0.2359,0.0058,0.2417,0.149224,31.722,-435.309586,-435.300917,-435.299972,-435.343551,9
109482,CCN1C(=N)COC1=O,2.8939,71.08,-0.2582,-0.0057,0.2524,0.137176,30.58,-455.215838,-455.207322,-455.206378,-455.249952,9
109483,CCN1C(=N)NCC1=O,2.9441,75.45,-0.2404,0.0034,0.2438,0.149378,32.169,-435.333631,-435.324888,-435.323944,-435.367496,9
109484,CCN1C(=N)OCC1=O,0.994,71.6,-0.2575,-0.0074,0.25,0.137019,30.725,-455.212295,-455.203821,-455.202877,-455.245963,9
109485,CCN1C(=O)CCC1=O,1.3266,73.58,-0.2564,-0.0148,0.2415,0.148317,31.576,-439.184004,-439.175178,-439.174234,-439.218642,9
109486,CCN1C(=O)CNC1=O,1.8687,69.99,-0.2613,-0.0052,0.2561,0.13697,31.328,-455.242262,-455.233433,-455.232489,-455.276856,9
109487,CCN1C(=O)COC1=O,1.1782,66.17,-0.2768,-0.0195,0.2573,0.124909,29.65,-475.117259,-475.108909,-475.107965,-475.151123,9
109488,CNC1C(=O)CCC1=O,2.4697,72.86,-0.2138,-0.0453,0.1684,0.146378,32.806,-439.116668,-439.107472,-439.106528,-439.151689,9
109489,CNC1C(=O)CNC1=O,2.7054,70.03,-0.2262,-0.0412,0.185,0.136153,31.631,-455.187897,-455.179161,-455.178217,-455.221771,9
109490,CNC1C(=O)COC1=N,1.8015,70.78,-0.2332,-0.0469,0.1863,0.135723,31.311,-455.158918,-455.150279,-455.149335,-455.192792,9
109491,CNC1C(=O)COC1=O,2.5296,65.85,-0.24,-0.0537,0.1863,0.123564,30.393,-475.060607,-475.052111,-475.051167,-475.094317,9
109492,COC1C(=N)NCC1=O,3.6528,71.62,-0.2374,-0.0377,0.1996,0.135236,32.003,-455.154141,-455.145188,-455.144244,-455.188579,9
109493,COC1C(=O)CCC1=O,3.1923,69.64,-0.2344,-0.0497,0.1848,0.133593,31.73,-458.990584,-458.981573,-458.980629,-459.02563,9
109494,COC1C(=O)CNC1=O,2.8471,66.65,-0.2389,-0.0433,0.1957,0.123357,30.85,-475.059237,-475.05054,-475.049595,-475.093258,9
109495,COC1C(=O)COC1=N,2.0704,67.36,-0.2537,-0.0492,0.2045,0.12291,30.552,-475.030337,-475.021718,-475.020774,-475.06442,9
109496,COC1C(=O)COC1=O,2.0768,62.47,-0.2555,-0.0564,0.1991,0.110807,29.6,-494.931281,-494.922838,-494.921894,-494.965066,9
109497,OCC1C(=N)OCC1=O,3.1381,66.68,-0.2627,-0.0502,0.2125,0.124411,29.951,-475.052922,-475.044753,-475.043809,-475.086384,9
109498,C1CC(=O)C(C1=O)CO,3.4269,68.55,-0.2511,-0.0533,0.1978,0.134944,31.338,-459.009966,-459.001341,-459.000396,-459.044415,9
109499,OCC1C(=O)CNC1=O,4.1571,65.71,-0.2578,-0.0455,0.2123,0.124802,30.304,-475.080329,-475.072056,-475.071112,-475.113833,9
109500,OCC1C(=O)COC1=O,2.4414,61.64,-0.2695,-0.0579,0.2115,0.112115,29.198,-494.952166,-494.94407,-494.943126,-494.985618,9
109501,CC1(C)C(CO)C1C#C,1.8047,85.92,-0.2451,0.0411,0.2862,0.179591,39.037,-387.048488,-387.038058,-387.037113,-387.083381,9
109502,CC1(C)C(CO)C1C#N,3.9911,80.28,-0.2714,0.0239,0.2953,0.169178,37.037,-403.156529,-403.146363,-403.145419,-403.19157,9
109503,CC1(O)C(CO)C1C#C,2.5936,78.69,-0.238,0.0387,0.2768,0.155922,37.836,-422.973665,-422.963571,-422.962627,-423.008242,9
109504,CC1(O)C(CO)C1C#N,3.4852,73.28,-0.2664,0.0213,0.2877,0.145428,35.848,-439.081415,-439.071573,-439.070628,-439.11619,9
109505,CCC1C(C#C)C1(C)C,0.8444,93.28,-0.235,0.0513,0.2862,0.202494,40.671,-351.126621,-351.115734,-351.114789,-351.162042,9
109506,CCC1C(C#C)C1(C)O,0.8938,85.93,-0.229,0.0496,0.2786,0.178808,39.503,-387.052225,-387.041664,-387.04072,-387.087321,9
109507,CCC1C(C#N)C1(C)C,4.2022,87.64,-0.2749,0.0336,0.3085,0.192327,38.491,-367.235713,-367.225198,-367.224254,-367.270997,9
109508,CCC1C(C#N)C1(C)O,3.1956,80.53,-0.2609,0.0314,0.2923,0.168663,37.279,-403.160958,-403.150794,-403.14985,-403.195909,9
109509,CCN1C(C#C)C1(C)C,0.998,90.31,-0.2195,0.036,0.2555,0.190317,39.977,-367.162448,-367.151688,-367.150744,-367.197739,9
109510,CCN1C(C#N)C1(C)C,3.2922,84.7,-0.2434,0.0161,0.2596,0.180147,37.829,-383.269687,-383.259311,-383.258367,-383.304746,9
109511,CNC1C(C#N)C1(C)N,3.623,81.39,-0.2225,0.0331,0.2556,0.170118,37.501,-399.317288,-399.307025,-399.306081,-399.352254,9
109512,CNC1C(C#N)C1(C)O,2.5125,77.84,-0.2273,0.0291,0.2565,0.15714,36.871,-419.196659,-419.186509,-419.185565,-419.231586,9
109513,COC1C(C#C)C1(C)C,1.0363,86.94,-0.2259,0.0497,0.2755,0.178497,39.049,-387.04004,-387.029425,-387.028481,-387.075021,9
109514,COC1C(C#C)C1(C)O,0.7663,79.55,-0.2248,0.0477,0.2725,0.154788,37.907,-422.964735,-422.954413,-422.953469,-422.999488,9
109515,COC1C(C#N)C1(C)C,4.2209,81.38,-0.2563,0.0311,0.2874,0.168328,36.874,-403.148997,-403.13875,-403.137805,-403.183866,9
109516,COC1C(C#N)C1(C)N,3.9815,77.8,-0.2484,0.0308,0.2792,0.157515,36.391,-419.194244,-419.184177,-419.183233,-419.228925,9
109517,COC1C(C#N)C1(C)O,3.0164,74.25,-0.2552,0.0289,0.2841,0.144534,35.754,-439.073322,-439.063354,-439.06241,-439.107989,9
109518,CCC1C(C#C)C1C#C,0.8097,88.0,-0.2388,0.0295,0.2683,0.156104,36.871,-348.680166,-348.67026,-348.669316,-348.714931,9
109519,CCC1C(C#C)C1C#N,3.9579,82.66,-0.2619,0.0112,0.2731,0.145909,34.672,-364.787332,-364.777802,-364.776858,-364.82195,9
109520,CCC1C(C#N)C1C#N,6.0724,77.45,-0.305,-0.0089,0.296,0.135573,32.624,-380.891546,-380.882359,-380.881415,-380.926019,9
109521,CCN1C(C#C)C1C#C,0.8067,85.09,-0.2276,0.0149,0.2424,0.144051,36.021,-364.711963,-364.702218,-364.701274,-364.746511,9
109522,CCN1C(C#C)C1C#N,2.9075,79.73,-0.2514,-0.0046,0.2468,0.133802,33.887,-380.817482,-380.808106,-380.807162,-380.851843,9
109523,CCN1C(C#N)C1C#N,4.5374,74.61,-0.278,-0.0252,0.2528,0.123344,31.926,-396.919782,-396.910719,-396.909775,-396.954032,9
109524,CNC1C(C#C)C1C#N,3.9321,79.76,-0.228,0.009,0.237,0.134537,34.109,-380.822631,-380.813196,-380.812252,-380.857065,9
109525,CNC1C(C#N)C1C#N,5.6252,74.77,-0.2465,-0.0102,0.2363,0.124132,32.127,-396.927107,-396.918,-396.917056,-396.96141,9
109526,COC1C(C#C)C1C#C,1.6067,81.75,-0.2334,0.0279,0.2614,0.132068,35.187,-384.589212,-384.579578,-384.578633,-384.623638,9
109527,COC1C(C#C)C1C#N,4.0885,76.49,-0.2601,0.0094,0.2695,0.121787,33.039,-400.696243,-400.686943,-400.685999,-400.730635,9
109528,COC1C(C#N)C1C#N,6.7142,71.33,-0.285,-0.0107,0.2743,0.111423,31.025,-416.799981,-416.791016,-416.790072,-416.834241,9
109529,OCC1C(C#C)C1C#C,1.3302,80.65,-0.2471,0.0201,0.2672,0.133133,35.237,-384.601768,-384.592289,-384.591345,-384.636084,9
109530,OCC1C(C#C)C1C#N,3.5253,75.28,-0.2659,0.0026,0.2686,0.122767,33.184,-400.707898,-400.69872,-400.697776,-400.742225,9
109531,OCC1C(C#N)C1C#N,5.1848,70.15,-0.292,-0.0172,0.2747,0.112382,31.16,-416.811302,-416.802467,-416.801522,-416.845466,9
109532,CC1(C(C1(C)C)CO)C,1.776,89.43,-0.249,0.0639,0.3129,0.225802,42.963,-389.48423,-389.47268,-389.471736,-389.520106,9
109533,CC1(C)C(CO)C1(C)O,1.2003,82.4,-0.2433,0.0619,0.3052,0.201923,41.928,-425.412484,-425.40118,-425.400236,-425.44805,9
109534,CC1(O)C(CO)C1(C)O,1.7606,75.67,-0.234,0.0661,0.3001,0.177938,40.906,-461.33288,-461.321763,-461.320819,-461.368324,9
109535,CCC1C(C1(C)C)(C)C,0.0708,96.85,-0.2457,0.0767,0.3224,0.249013,44.306,-353.562972,-353.551114,-353.55017,-353.599159,9
109536,CCC1C(C)(C)C1(C)O,1.3821,89.72,-0.2372,0.0726,0.3099,0.225112,43.292,-389.491325,-389.479703,-389.478759,-389.527261,9
109537,CCC1C(C)(O)C1(C)O,2.0496,82.73,-0.2231,0.0624,0.2854,0.201597,42.001,-425.419697,-425.408432,-425.407488,-425.455292,9
109538,CC1(C(C1(C)C)OC)C,0.9699,90.13,-0.2285,0.0796,0.308,0.224784,42.79,-389.479039,-389.467291,-389.466347,-389.515159,9
109539,COC1C(C)(C)C1(C)O,1.8337,83.12,-0.2221,0.0699,0.2919,0.201144,41.662,-425.40599,-425.394595,-425.393651,-425.441565,9
109540,COC1C(C)(O)C1(C)O,2.5346,75.99,-0.2249,0.0698,0.2948,0.17781,40.15,-461.332065,-461.321092,-461.320147,-461.367367,9
109541,CC1C(CO)C(C)C1=O,2.6419,78.91,-0.2324,-0.0121,0.2202,0.18016,37.16,-424.235288,-424.224997,-424.224053,-424.270588,9
109542,CC1C(CO)C(O)C1=O,2.1224,71.23,-0.2563,-0.0335,0.2228,0.157673,35.009,-460.163021,-460.153492,-460.152547,-460.197257,9
109543,CC1C(CO)N(C)C1=O,4.092,77.3,-0.2351,0.0404,0.2756,0.1695,36.002,-440.307034,-440.29679,-440.295846,-440.342439,9
109544,CCC1C(C)C(=O)C1C,2.712,85.95,-0.2319,-0.0113,0.2205,0.203774,38.389,-388.313415,-388.302967,-388.302022,-388.348722,9
109545,CCC1C(C)C(=O)C1O,2.2266,78.72,-0.2475,-0.0238,0.2237,0.180418,36.994,-424.238665,-424.228544,-424.2276,-424.273541,9
109546,CCC1C(C)C(=O)N1C,3.7019,84.25,-0.2358,0.0399,0.2757,0.192902,37.271,-404.385453,-404.374998,-404.374054,-404.421085,9
109547,CCC1C(O)C(=O)C1O,1.0459,71.5,-0.2581,-0.0365,0.2215,0.15706,35.531,-460.161921,-460.152165,-460.151221,-460.196425,9
109548,CCC1C(O)C(=O)N1C,2.7866,77.03,-0.2433,0.0249,0.2682,0.169098,36.164,-440.307508,-440.29712,-440.296176,-440.343344,9
109549,CCN1C(C)C(=O)C1C,2.5637,84.3,-0.2278,-0.0195,0.2083,0.191144,37.784,-404.356683,-404.346204,-404.34526,-404.392271,9
109550,CN1C(CO)C(O)C1=N,2.714,74.75,-0.22,0.0372,0.2571,0.157705,35.808,-456.323343,-456.313023,-456.312079,-456.359591,9
109551,CN1C(CO)C(O)C1=O,2.8008,69.97,-0.2443,0.0244,0.2687,0.145863,34.805,-476.229529,-476.219436,-476.218492,-476.264947,9
109552,COC1C(C)C(=O)C1C,3.4159,79.72,-0.2328,-0.0143,0.2184,0.179588,36.821,-424.230838,-424.220502,-424.219558,-424.266356,9
109553,COC1C(C)C(=O)C1O,3.1034,72.4,-0.234,-0.0258,0.2082,0.156309,35.488,-460.15391,-460.143859,-460.142915,-460.189179,9
109554,COC1C(O)C(=O)C1O,2.7672,65.08,-0.2404,-0.0356,0.2048,0.133197,33.903,-496.0752,-496.06571,-496.064766,-496.109436,9
109555,OCC1C(O)C(=O)C1O,1.7234,64.06,-0.262,-0.0476,0.2144,0.134333,33.556,-496.084905,-496.075754,-496.07481,-496.118716,9
109556,CC1C(C)C(=O)C1CO,3.5183,78.62,-0.2437,-0.0248,0.2189,0.180979,36.481,-424.237964,-424.228037,-424.227093,-424.272832,9
109557,CC1C(CO)C(=O)N1C,4.6222,76.99,-0.2497,0.0288,0.2785,0.170177,35.389,-440.309682,-440.299754,-440.29881,-440.344712,9
109558,CC1C(O)C(=O)C1CO,2.0417,71.37,-0.2561,-0.0359,0.2202,0.157512,35.234,-460.16117,-460.151472,-460.150527,-460.195749,9
109559,CC1C(O)C(CO)C1=O,2.4561,71.77,-0.251,-0.0365,0.2145,0.157065,35.443,-460.161549,-460.151687,-460.150742,-460.196674,9
109560,CC1N(C)C(CO)C1=O,3.8815,76.73,-0.2429,-0.0265,0.2163,0.168646,35.641,-440.27848,-440.268634,-440.267689,-440.313387,9
109561,CCC1C(C)C(C)C1=O,2.6747,86.08,-0.2313,-0.0124,0.219,0.203787,38.333,-388.31525,-388.304807,-388.303863,-388.350626,9
109562,CCC1C(C)C(O)C1=O,2.2302,78.7,-0.2456,-0.0239,0.2218,0.180361,37.007,-424.239132,-424.228951,-424.228007,-424.274208,9
109563,CCC1C(C)N(C)C1=O,3.6022,84.5,-0.2366,0.0396,0.2762,0.193026,37.199,-404.387076,-404.376653,-404.375709,-404.422622,9
109564,CCC1C(O)C(C)C1=O,1.3782,79.2,-0.2379,-0.0244,0.2135,0.179983,37.23,-424.239561,-424.229209,-424.228265,-424.275205,9
109565,CCC1C(O)C(O)C1=O,1.5904,71.87,-0.2518,-0.0327,0.2191,0.157217,35.137,-460.165971,-460.156353,-460.155408,-460.200525,9
109566,CCC1N(C)C(C)C1=O,2.4689,84.23,-0.2278,-0.0198,0.208,0.191402,37.633,-404.354069,-404.343621,-404.342677,-404.389727,9
109567,CCN1C(C)C(C)C1=O,3.636,84.32,-0.2356,0.0388,0.2744,0.192826,37.302,-404.388391,-404.377997,-404.377052,-404.424271,9
109568,CCN1C(C)C(O)C1=O,2.779,77.06,-0.2423,0.0244,0.2666,0.169197,36.112,-440.310249,-440.299992,-440.299048,-440.346198,9
109569,CNC1C(O)C(O)C1=O,2.1738,68.84,-0.2329,-0.0439,0.189,0.147111,33.474,-476.198191,-476.18917,-476.188226,-476.231881,9
109570,COC1C(C)C(C)C1=O,2.1734,79.61,-0.2226,-0.0205,0.2021,0.179805,36.742,-424.227797,-424.217525,-424.216581,-424.263093,9
109571,COC1C(C)C(O)C1=O,2.0206,72.32,-0.2355,-0.0323,0.2032,0.156296,35.437,-460.1505,-460.140486,-460.139542,-460.185498,9
109572,COC1C(C)N(C)C1=O,2.7924,78.06,-0.2284,0.0278,0.2562,0.168928,35.652,-440.2994,-440.289108,-440.288164,-440.334997,9
109573,COC1C(O)C(C)C1=O,2.3347,72.68,-0.2316,-0.0274,0.2042,0.156364,35.323,-460.154339,-460.144369,-460.143425,-460.189437,9
109574,COC1C(O)C(O)C1=O,1.0893,65.35,-0.2307,-0.0528,0.1779,0.132517,34.289,-496.067492,-496.057605,-496.056661,-496.102899,9
109575,OCC1C(O)C(O)C1=O,2.2982,64.55,-0.2595,-0.0436,0.2159,0.134231,33.505,-496.087785,-496.078593,-496.077649,-496.121865,9
109576,CC1C(C)C(CO)C1C,1.2284,88.1,-0.2588,0.0707,0.3295,0.228027,40.425,-389.481632,-389.470973,-389.470029,-389.516581,9
109577,CC1C(C)C(CO)C1O,2.8721,80.31,-0.2527,0.0497,0.3023,0.20518,38.574,-425.412915,-425.402817,-425.401873,-425.447285,9
109578,CC1C(O)C(C)C1CO,2.4619,81.23,-0.2503,0.0589,0.3093,0.204452,39.233,-425.41124,-425.400862,-425.399918,-425.445836,9
109579,CC1C(O)C(CO)C1O,3.436,73.46,-0.2469,0.0407,0.2876,0.181541,37.482,-461.339684,-461.329703,-461.328759,-461.374168,9
109580,CC1C(O)C(CO)N1C,1.93,78.91,-0.2271,0.0624,0.2896,0.192751,37.967,-441.454569,-441.444205,-441.443261,-441.490681,9
109581,CC1C(O)C(O)C1CO,4.2074,73.54,-0.246,0.0421,0.288,0.181892,36.979,-461.344295,-461.334529,-461.333585,-461.378422,9
109582,CCC1C(C)C(C)C1C,0.099,95.23,-0.2687,0.0691,0.3378,0.251257,41.823,-353.560387,-353.549444,-353.5485,-353.595521,9
109583,CCC1C(C)C(C)C1O,1.4804,87.86,-0.2483,0.056,0.3044,0.227948,40.497,-389.488441,-389.477816,-389.476872,-389.523318,9
109584,CCC1C(C)C(O)C1C,1.5026,87.67,-0.2485,0.0571,0.3056,0.227725,40.656,-389.48815,-389.477371,-389.476427,-389.523292,9
109585,CCC1C(C)C(O)C1O,1.2349,81.09,-0.2446,0.0486,0.2933,0.204522,38.921,-425.418842,-425.408418,-425.407474,-425.454002,9
109586,CCC1C(O)C(C)C1O,1.0428,80.51,-0.2534,0.0426,0.296,0.204356,39.314,-425.41504,-425.404576,-425.403632,-425.449945,9
109587,CCC1C(O)C(O)C1O,3.3697,73.88,-0.2422,0.0397,0.2819,0.181955,36.568,-461.347378,-461.337832,-461.336888,-461.381587,9
109588,COC1C(C)C(C)C1C,0.9912,88.8,-0.2392,0.0669,0.3061,0.227159,40.257,-389.479305,-389.468429,-389.467485,-389.51469,9
109589,COC1C(C)C(C)C1O,1.2596,81.58,-0.2382,0.0622,0.3004,0.204208,38.58,-425.409095,-425.398736,-425.397792,-425.444016,9
109590,COC1C(C)C(O)C1C,2.4807,82.28,-0.2448,0.0661,0.311,0.204028,38.593,-425.409325,-425.398946,-425.398002,-425.444134,9
109591,COC1C(C)C(O)C1O,1.7251,74.78,-0.2364,0.0608,0.2973,0.181468,36.505,-461.338598,-461.328929,-461.327984,-461.372503,9
109592,COC1C(O)C(C)C1O,1.7146,74.11,-0.2473,0.0487,0.296,0.181043,37.057,-461.336475,-461.326503,-461.325559,-461.371086,9
109593,COC1C(O)C(O)C1O,2.1548,67.1,-0.239,0.0439,0.2829,0.15848,34.367,-497.266769,-497.25769,-497.256746,-497.300521,9
109594,OCC1C(O)C(O)C1O,4.2808,66.37,-0.2503,0.0322,0.2824,0.159442,34.419,-497.272271,-497.263379,-497.262435,-497.305694,9
109595,CC1(C#C)C(O)C1CO,2.459,79.13,-0.2329,0.0379,0.2708,0.15681,37.118,-422.969355,-422.959518,-422.958574,-423.003576,9
109596,CC1(C#N)C(N)C1CO,3.5765,77.55,-0.2452,0.0303,0.2755,0.158785,36.496,-419.197898,-419.187947,-419.187003,-419.232437,9
109597,CC1(C#N)C(O)C1CO,4.3093,73.52,-0.2645,0.0211,0.2856,0.146678,34.865,-439.077588,-439.068138,-439.067194,-439.11164,9
109598,CC1C(CO)C1(C)C#C,1.5922,86.09,-0.2391,0.0485,0.2876,0.179407,39.419,-387.042426,-387.031719,-387.030775,-387.077781,9
109599,CC1C(CO)C1(C)C#N,4.1159,80.45,-0.276,0.0308,0.3068,0.16909,37.283,-403.151028,-403.140625,-403.139681,-403.186423,9
109600,CC1C(CO)C1(N)C#N,3.3875,77.33,-0.272,0.0213,0.2933,0.158285,36.8,-419.197625,-419.1874,-419.186456,-419.232833,9
109601,CC1C(CO)C1(O)C#C,2.8193,79.27,-0.2412,0.0238,0.265,0.156073,37.721,-422.969447,-422.959241,-422.958297,-423.004309,9
109602,CC1C(CO)C1(O)C#N,4.2086,73.66,-0.2705,0.005,0.2755,0.145988,35.528,-439.075245,-439.065453,-439.064509,-439.109877,9
109603,CCC1C(C)C1(C)C#C,1.0527,93.89,-0.2316,0.0585,0.2901,0.202485,40.868,-351.121845,-351.110766,-351.109822,-351.157663,9
109604,CCC1C(C)C1(C)C#N,4.5598,88.07,-0.2707,0.0407,0.3114,0.192408,38.623,-367.231292,-367.220572,-367.219628,-367.267091,9
109605,CCC1C(C)C1(N)C#N,5.6161,83.98,-0.2542,0.0327,0.287,0.181145,38.529,-383.272061,-383.261396,-383.260451,-383.307747,9
109606,CCC1C(C)C1(O)C#C,1.1042,86.81,-0.2332,0.0345,0.2677,0.178814,39.507,-387.047383,-387.03664,-387.035696,-387.082954,9
109607,CCC1C(C)C1(O)C#N,3.9174,81.13,-0.2693,0.0153,0.2846,0.168763,37.267,-403.154443,-403.144114,-403.14317,-403.189786,9
109608,CCC1C(N)C1(N)C#N,4.9492,81.38,-0.2288,0.028,0.2567,0.170686,37.529,-399.318291,-399.307962,-399.307017,-399.353623,9
109609,CCC1C(N)C1(O)C#N,6.0084,77.34,-0.248,0.0224,0.2703,0.158569,35.993,-419.200882,-419.191114,-419.19017,-419.235567,9
109610,CCC1C(O)C1(C)C#C,0.7644,86.85,-0.2278,0.0514,0.2792,0.179132,39.437,-387.047064,-387.036385,-387.035441,-387.082468,9
109611,CCC1C(O)C1(C)C#N,3.6795,81.24,-0.2603,0.0335,0.2938,0.1691,37.143,-403.155979,-403.145707,-403.144762,-403.19122,9
109612,CCC1C(O)C1(N)C#N,3.9238,77.99,-0.2333,0.0187,0.2519,0.157896,36.717,-419.195338,-419.185105,-419.184161,-419.231103,9
109613,CCC1C(O)C1(O)C#C,1.5002,80.03,-0.2325,0.0187,0.2512,0.15566,37.722,-422.970283,-422.96008,-422.959136,-423.005639,9
109614,CCC1C(O)C1(O)C#N,4.6963,74.29,-0.2568,0.0103,0.2671,0.145394,35.632,-439.075293,-439.065503,-439.064559,-439.109993,9
109615,CCC1N(C)C1(C)C#C,1.7848,90.62,-0.2199,0.0486,0.2686,0.190416,40.035,-367.151831,-367.140925,-367.139981,-367.187494,9
109616,CCC1N(C)C1(C)C#N,5.184,84.84,-0.2416,0.0296,0.2712,0.180158,37.935,-383.260146,-383.249551,-383.248607,-383.295811,9
109617,CCN1C(C)C1(C)C#C,1.6861,90.42,-0.2196,0.0492,0.2689,0.190317,40.1,-367.155114,-367.144208,-367.143263,-367.190749,9
109618,CCN1C(C)C1(C)C#N,5.0608,84.71,-0.2412,0.0302,0.2714,0.180144,37.949,-383.263353,-383.252821,-383.251877,-383.298761,9
109619,CN1C(CO)C1(C)C#C,1.1062,83.4,-0.226,0.0399,0.2659,0.167082,38.685,-403.071683,-403.061005,-403.060061,-403.107208,9
109620,CN1C(CO)C1(C)C#N,3.7948,77.72,-0.2469,0.0211,0.268,0.156807,36.599,-419.179299,-419.168938,-419.167994,-419.214765,9
109621,CNC1C(C)C1(N)C#N,5.6834,81.37,-0.2317,0.0321,0.2638,0.170451,37.221,-399.313692,-399.303453,-399.302508,-399.348712,9
109622,CNC1C(C)C1(O)C#N,4.6212,78.12,-0.223,0.011,0.234,0.157316,36.709,-419.188126,-419.177891,-419.176947,-419.22316,9
109623,CNC1C(N)C1(C)C#N,5.4839,81.37,-0.2343,0.0378,0.2721,0.170485,37.308,-399.31287,-399.302535,-399.30159,-399.347967,9
109624,CNC1C(N)C1(N)C#N,6.2739,78.66,-0.2259,0.0324,0.2583,0.159388,36.932,-415.355527,-415.345307,-415.344363,-415.390908,9
109625,CNC1C(N)C1(O)C#N,6.4844,74.52,-0.2263,0.0168,0.2431,0.146942,35.485,-435.234405,-435.224693,-435.223749,-435.268799,9
109626,CNC1C(O)C1(C)C#N,3.9463,78.38,-0.2277,0.0334,0.261,0.157353,36.766,-419.192414,-419.182079,-419.181135,-419.227794,9
109627,CNC1C(O)C1(N)C#N,5.1957,74.96,-0.2302,0.0236,0.2538,0.146621,36.141,-435.234762,-435.224699,-435.223755,-435.269794,9
109628,CNC1C(O)C1(O)C#N,3.145,71.16,-0.2225,-0.008,0.2145,0.133884,35.216,-455.107878,-455.098028,-455.097083,-455.142602,9
109629,COC1C(C)C1(C)C#C,0.7244,86.93,-0.2239,0.0538,0.2777,0.178667,39.122,-387.03778,-387.027015,-387.026071,-387.073123,9
109630,COC1C(C)C1(C)C#N,3.8573,81.33,-0.2535,0.0356,0.2892,0.168594,36.881,-403.146807,-403.136415,-403.135471,-403.182022,9
109631,COC1C(C)C1(N)C#N,4.5584,77.82,-0.2423,0.0259,0.2682,0.157619,36.451,-419.188235,-419.178015,-419.177071,-419.223309,9
109632,COC1C(C)C1(O)C#C,2.268,80.01,-0.2221,0.033,0.2551,0.155077,37.559,-422.95892,-422.948565,-422.947621,-422.994092,9
109633,COC1C(C)C1(O)C#N,4.832,74.57,-0.2525,0.0135,0.266,0.144879,35.419,-439.06577,-439.055785,-439.054841,-439.100758,9
109634,COC1C(N)C1(C)C#N,4.2282,78.04,-0.2351,0.0357,0.2708,0.157294,36.755,-419.189575,-419.179104,-419.17816,-419.225065,9
109635,COC1C(N)C1(N)C#N,5.6123,74.44,-0.2344,0.0268,0.2612,0.146659,36.049,-435.23225,-435.22217,-435.221225,-435.267129,9
109636,COC1C(N)C1(O)C#N,5.1908,70.93,-0.239,0.0153,0.2543,0.134507,34.341,-455.113001,-455.103515,-455.102571,-455.147165,9
109637,COC1C(O)C1(C)C#C,2.4109,79.41,-0.2234,0.043,0.2664,0.155232,37.655,-422.960839,-422.950437,-422.949493,-422.995946,9
109638,COC1C(O)C1(C)C#N,4.5566,73.94,-0.2531,0.0242,0.2773,0.1451,35.434,-439.06902,-439.058981,-439.058037,-439.104033,9
109639,COC1C(O)C1(N)C#N,5.6182,70.29,-0.2506,0.0146,0.2652,0.134092,35.022,-455.110125,-455.100298,-455.099354,-455.144815,9
109640,COC1C(O)C1(O)C#C,1.6782,72.23,-0.2256,0.022,0.2476,0.132113,35.667,-458.883452,-458.873785,-458.872841,-458.917578,9
109641,COC1C(O)C1(O)C#N,4.3432,67.42,-0.2661,-0.002,0.2641,0.121504,33.734,-474.984806,-474.975335,-474.974391,-475.019259,9
109642,NC1(C#N)C(O)C1CO,2.8541,70.15,-0.2675,0.0083,0.2758,0.135894,34.104,-455.12323,-455.114024,-455.11308,-455.157168,9
109643,NC1C(CO)C1(N)C#N,3.313,74.51,-0.2458,0.0183,0.264,0.148732,35.215,-435.244067,-435.234645,-435.233701,-435.277964,9
109644,NC1C(CO)C1(O)C#N,4.0426,70.84,-0.2418,-0.0007,0.2411,0.135096,35.12,-455.11759,-455.107916,-455.106971,-455.15213,9
109645,OCC1C(O)C1(O)C#C,3.347,72.19,-0.2433,0.01,0.2533,0.133043,35.752,-458.891941,-458.882407,-458.881463,-458.926002,9
109646,OCC1C(O)C1(O)C#N,4.4859,66.68,-0.2618,0.0007,0.2625,0.122517,33.972,-474.99548,-474.986172,-474.985227,-475.029546,9
109647,CC1(C=O)C(O)C1CO,4.1105,73.78,-0.2482,-0.0202,0.228,0.157076,35.676,-460.15155,-460.141803,-460.140859,-460.186135,9
109648,CC1C(CO)C1(C)C=O,3.2138,81.18,-0.2451,-0.0131,0.232,0.179422,38.058,-424.225203,-424.214424,-424.21348,-424.261533,9
109649,CC1C(CO)C1(O)C=O,2.7519,74.45,-0.2561,-0.0358,0.2203,0.157157,35.572,-460.157622,-460.147938,-460.146994,-460.192135,9
109650,CCC1C(C)C1(C)C=O,2.8585,87.92,-0.2438,-0.017,0.2268,0.202536,39.53,-388.305565,-388.294455,-388.293511,-388.342076,9
109651,CCC1C(C)C1(O)C=O,2.7076,80.85,-0.2432,-0.0223,0.2208,0.178993,38.202,-424.231825,-424.221172,-424.220227,-424.267613,9
109652,CCC1C(O)C1(C)C=O,2.6385,80.61,-0.2471,-0.0204,0.2268,0.179086,38.173,-424.229467,-424.218751,-424.217807,-424.265295,9
109653,CCC1C(O)C1(O)C=O,2.9386,74.37,-0.2432,-0.0223,0.2209,0.156002,36.384,-460.155086,-460.145072,-460.144128,-460.19009,9
109654,CCC1N(C)C1(C)C=O,3.4037,84.77,-0.2281,-0.018,0.2101,0.19062,38.734,-404.336707,-404.32579,-404.324846,-404.373038,9
109655,CCN1C(C)C1(C)C=O,3.3207,84.57,-0.2282,-0.0181,0.2101,0.19055,38.776,-404.339971,-404.329099,-404.328155,-404.376141,9
109656,CN1C(CO)C1(C)C=O,2.112,77.66,-0.2338,-0.0238,0.21,0.167248,37.414,-440.256298,-440.245598,-440.244654,-440.292585,9
109657,COC1C(C)C1(C)C=O,2.6831,81.6,-0.2397,-0.0134,0.2264,0.179124,37.611,-424.220502,-424.209937,-424.208993,-424.255955,9
109658,COC1C(C)C1(O)C=O,1.9671,75.96,-0.2324,-0.0306,0.2017,0.155629,35.981,-460.146503,-460.13642,-460.135476,-460.181488,9
109659,COC1C(O)C1(C)C=O,3.4595,74.1,-0.243,-0.0194,0.2236,0.155382,36.286,-460.14474,-460.134377,-460.133433,-460.180451,9
109660,COC1C(O)C1(O)C=O,2.6202,67.05,-0.2404,-0.0261,0.2143,0.132455,34.291,-496.069615,-496.0601,-496.059155,-496.103819,9
109661,OCC1C(O)C1(O)C=O,3.6579,66.62,-0.249,-0.0306,0.2184,0.133001,34.789,-496.075738,-496.06617,-496.065226,-496.110154,9
109662,CC1(CO)C(O)C1CO,3.7606,75.36,-0.2443,0.0558,0.3001,0.180622,38.414,-461.331476,-461.321072,-461.320128,-461.36652,9
109663,CC1C(CO)C1(C)CO,1.6381,82.44,-0.2547,0.0696,0.3244,0.203289,40.613,-425.405154,-425.393943,-425.392998,-425.441284,9
109664,CC1C(CO)C1(O)CO,2.9514,75.46,-0.2405,0.0572,0.2977,0.179896,39.098,-461.335058,-461.324261,-461.323317,-461.370897,9
109665,CCC1(C)C(C)C1CO,1.7681,89.15,-0.2501,0.0655,0.3156,0.226602,41.966,-389.482433,-389.470978,-389.470033,-389.518873,9
109666,CCC1(C)C(C)C1OC,1.0475,90.13,-0.2326,0.0824,0.315,0.225987,41.565,-389.477173,-389.465743,-389.464799,-389.513412,9
109667,CCC1(C)C(CO)N1C,1.774,86.01,-0.2193,0.0617,0.2811,0.214785,41.134,-405.515397,-405.504181,-405.503237,-405.551368,9
109668,CCC1(C)C(O)C1CO,2.599,81.93,-0.2263,0.0524,0.2787,0.203925,39.807,-425.406913,-425.396154,-425.39521,-425.442985,9
109669,CCC1(C)C(O)C1OC,2.3818,82.28,-0.2275,0.0752,0.3027,0.202818,40.029,-425.401137,-425.390198,-425.389254,-425.436689,9
109670,CCC1(O)C(C)C1CO,1.2755,82.11,-0.2429,0.0691,0.312,0.202953,40.819,-425.408688,-425.397491,-425.396547,-425.444867,9
109671,CCC1(O)C(C)C1OC,1.2558,82.79,-0.2317,0.0775,0.3092,0.202271,40.435,-425.40336,-425.392211,-425.391267,-425.439419,9
109672,CCC1(O)C(O)C1CO,1.1718,74.94,-0.2376,0.0557,0.2933,0.180552,38.442,-461.336259,-461.325971,-461.325027,-461.371408,9
109673,CCC1(O)C(O)C1OC,1.1958,75.1,-0.2266,0.0704,0.297,0.178879,39.002,-461.326229,-461.315443,-461.314499,-461.361915,9
109674,CCC1C(C)C1(C)CC,0.0584,96.79,-0.2492,0.0781,0.3274,0.249854,43.25,-353.561924,-353.550192,-353.549248,-353.598706,9
109675,CCC1C(C)C1(C)CO,1.219,89.92,-0.2522,0.0758,0.328,0.226456,41.969,-389.483937,-389.472426,-389.471482,-389.520397,9
109676,CCC1C(C)C1(C)OC,1.1001,89.95,-0.2358,0.0766,0.3124,0.225752,41.772,-389.478096,-389.466603,-389.465659,-389.514504,9
109677,CCC1C(C)C1(O)CC,1.3138,89.66,-0.2419,0.063,0.3048,0.226401,41.952,-389.491383,-389.479988,-389.479044,-389.527817,9
109678,CCC1C(C)C1(O)CO,0.5625,82.38,-0.2452,0.0566,0.3017,0.202802,40.658,-425.412939,-425.40156,-425.400615,-425.449824,9
109679,CCC1C(O)C1(C)CC,1.2252,89.78,-0.2408,0.0632,0.304,0.226367,41.941,-389.486465,-389.475039,-389.474095,-389.522905,9
109680,CCC1C(O)C1(C)CO,1.8921,82.79,-0.2409,0.0712,0.3121,0.203001,40.602,-425.409348,-425.398162,-425.397218,-425.445612,9
109681,CCC1C(O)C1(C)OC,1.0235,82.99,-0.2376,0.0598,0.2974,0.202131,40.505,-425.402122,-425.390903,-425.389959,-425.43832,9
109682,CCC1C(O)C1(O)CC,2.182,82.46,-0.23,0.0468,0.2768,0.202826,40.456,-425.41611,-425.405154,-425.40421,-425.451946,9
109683,CCC1C(O)C1(O)CO,3.4473,75.69,-0.2275,0.0519,0.2795,0.180264,38.434,-461.338198,-461.32779,-461.326845,-461.373598,9
109684,CCC1N(C)C1(C)CO,2.2448,86.04,-0.2206,0.0736,0.2943,0.215034,40.778,-405.520951,-405.509783,-405.508839,-405.557073,9
109685,CCN1C(C)C1(C)CO,2.1947,86.18,-0.2203,0.0765,0.2968,0.214848,40.869,-405.524827,-405.513674,-405.51273,-405.560937,9
109686,CN1C(CO)C1(C)CO,2.9504,79.2,-0.2229,0.0637,0.2865,0.19152,39.492,-441.440381,-441.429377,-441.428433,-441.476692,9
109687,COC1(C)C(C)C1CO,2.9718,82.19,-0.2428,0.0712,0.314,0.203391,39.779,-425.402445,-425.391608,-425.390664,-425.437859,9
109688,COC1(C)C(O)C1CO,2.2433,75.33,-0.2311,0.0569,0.288,0.180326,37.966,-461.326199,-461.315971,-461.315026,-461.360857,9
109689,COC1C(C)C1(C)CO,1.4362,82.95,-0.2344,0.0708,0.3052,0.202528,40.311,-425.399097,-425.387823,-425.386878,-425.435374,9
109690,COC1C(C)C1(C)OC,1.041,83.35,-0.2308,0.0794,0.3102,0.201922,40.06,-425.392609,-425.38143,-425.380486,-425.428511,9
109691,COC1C(C)C1(O)CO,2.8988,75.6,-0.2385,0.0636,0.3021,0.179686,38.323,-461.329101,-461.318487,-461.317542,-461.364641,9
109692,COC1C(O)C1(C)CO,3.2334,75.13,-0.234,0.0624,0.2964,0.179249,38.808,-461.321857,-461.310961,-461.310016,-461.357839,9
109693,COC1C(O)C1(C)OC,1.4691,75.6,-0.2232,0.0692,0.2924,0.178375,38.725,-461.315355,-461.304435,-461.303491,-461.35116,9
109694,COC1C(O)C1(O)CO,2.453,67.84,-0.2346,0.0524,0.2871,0.156733,36.341,-497.251842,-497.241898,-497.240954,-497.286581,9
109695,OCC1C(O)C1(O)CO,3.1781,67.71,-0.2456,0.0454,0.2909,0.158276,35.748,-497.264865,-497.25543,-497.254486,-497.298909,9
109696,CC1C(CO)C11CCC1,1.8337,86.24,-0.2501,0.0665,0.3165,0.205017,37.198,-388.263045,-388.253034,-388.25209,-388.298223,9
109697,CC1C(CO)C11CCO1,0.846,79.22,-0.2216,0.0673,0.2889,0.180997,35.676,-424.184628,-424.174772,-424.173827,-424.219848,9
109698,CC1C(CO)C11COC1,2.8689,78.83,-0.2372,0.0641,0.3014,0.181398,35.336,-424.179731,-424.169992,-424.169047,-424.214626,9
109699,CCC1C(C)C11CCC1,0.0539,93.79,-0.2475,0.0809,0.3283,0.228228,38.541,-352.341675,-352.331382,-352.330437,-352.377115,9
109700,CCC1C(C)C11CCO1,1.6323,86.45,-0.2166,0.0725,0.2891,0.204344,36.969,-388.26395,-388.253864,-388.25292,-388.29928,9
109701,CCC1C(C)C11COC1,2.0173,86.17,-0.2375,0.0696,0.3071,0.204589,36.675,-388.259294,-388.249276,-388.248332,-388.294501,9
109702,CCC1C(O)C11CCC1,1.3852,86.82,-0.2404,0.0663,0.3067,0.204854,37.159,-388.265654,-388.255724,-388.254779,-388.300674,9
109703,CCC1C(O)C11CCO1,1.7077,79.36,-0.2152,0.0593,0.2745,0.180895,35.631,-424.186176,-424.176435,-424.175491,-424.221165,9
109704,CCC1C(O)C11COC1,1.1189,79.25,-0.2401,0.0594,0.2995,0.181124,35.313,-424.182502,-424.172834,-424.17189,-424.217364,9
109705,CCC1N(C)C11COC1,2.1194,83.0,-0.2266,0.0698,0.2963,0.192695,35.888,-404.294089,-404.284274,-404.283329,-404.328915,9
109706,CCN1C(C)C11COC1,2.053,83.03,-0.2266,0.0698,0.2964,0.192531,35.979,-404.297399,-404.287573,-404.286629,-404.332295,9
109707,CN1C(CO)C11CCC1,1.3564,83.38,-0.2193,0.0658,0.2851,0.193021,36.423,-404.298097,-404.288226,-404.287282,-404.333035,9
109708,CN1C(CO)C11COC1,1.4367,75.86,-0.2323,0.0608,0.2931,0.16932,34.571,-440.214127,-440.20455,-440.203606,-440.248812,9
109709,COC1C(C)C11CCC1,0.9959,86.9,-0.2295,0.0767,0.3062,0.204301,36.847,-388.255795,-388.245761,-388.244817,-388.290868,9
109710,COC1C(C)C11CCO1,1.3893,79.58,-0.2109,0.0673,0.2782,0.180428,35.287,-424.17635,-424.166537,-424.165593,-424.211333,9
109711,COC1C(C)C11COC1,2.8757,79.7,-0.2386,0.0709,0.3095,0.180796,34.932,-424.172938,-424.163247,-424.162302,-424.207689,9
109712,COC1C(O)C11CCC1,2.3647,79.45,-0.2287,0.0677,0.2965,0.18109,35.334,-424.177914,-424.168309,-424.167365,-424.212609,9
109713,COC1C(O)C11CCO1,2.5503,71.97,-0.2109,0.0507,0.2616,0.156941,33.962,-460.096783,-460.087292,-460.086348,-460.131498,9
109714,COC1C(O)C11COC1,2.8481,72.05,-0.2356,0.0579,0.2935,0.157272,33.585,-460.093611,-460.084219,-460.083275,-460.12818,9
109715,OCC1C(O)C11CCC1,2.2124,79.62,-0.2431,0.0582,0.3013,0.182342,35.078,-424.188775,-424.179581,-424.178637,-424.222701,9
109716,OCC1C(O)C11CCO1,3.0044,72.22,-0.2195,0.0554,0.275,0.158289,33.587,-460.109081,-460.100066,-460.099121,-460.142986,9
109717,OCC1C(O)C11COC1,3.2616,72.0,-0.2403,0.0512,0.2915,0.158555,33.276,-460.104826,-460.095858,-460.094914,-460.138673,9
109718,CC#CC1C(C)C1CO,1.845,88.4,-0.2336,0.047,0.2806,0.180477,38.027,-387.055372,-387.044565,-387.043621,-387.092502,9
109719,CC#CC1C(CO)N1C,2.248,85.04,-0.2198,0.0334,0.2533,0.16843,37.263,-403.084599,-403.073863,-403.072919,-403.121909,9
109720,CC#CC1C(O)C1CO,3.0646,81.27,-0.24,0.0374,0.2774,0.157162,36.323,-422.979992,-422.96971,-422.968766,-423.01637,9
109721,CCC1C(C#CC)N1C,1.6954,92.49,-0.2123,0.0429,0.2552,0.191437,38.788,-367.164405,-367.153274,-367.152329,-367.202166,9
109722,CCC1C(C)C1C#CC,0.2396,95.77,-0.223,0.0564,0.2794,0.203375,39.633,-351.133174,-351.12187,-351.120926,-351.172561,9
109723,CCC1C(O)C1C#CC,1.5746,89.0,-0.2345,0.0449,0.2794,0.179756,38.313,-387.057544,-387.046611,-387.045666,-387.094848,9
109724,CCN1C(C)C1C#CC,1.6286,92.8,-0.2126,0.0432,0.2558,0.191412,38.822,-367.167585,-367.156514,-367.15557,-367.205151,9
109725,COC1C(C)C1C#CC,0.8266,89.39,-0.2161,0.0549,0.2711,0.179475,37.917,-387.046355,-387.035392,-387.034448,-387.083908,9
109726,COC1C(O)C1C#CC,0.5663,82.27,-0.2248,0.0447,0.2696,0.155756,36.619,-422.966812,-422.956188,-422.955244,-423.003553,9
109727,CC(=O)C1C(O)C1CO,4.1286,73.08,-0.2526,-0.035,0.2176,0.1576,34.895,-460.163876,-460.154373,-460.153429,-460.198607,9
109728,CC1C(C[NH3+])C1C([O-])=O,6.2924,75.42,-0.2397,0.029,0.2687,0.171593,34.614,-440.307734,-440.298426,-440.297481,-440.342051,9
109729,CC1C(CO)C1C(C)=O,1.7027,80.61,-0.2394,-0.0134,0.226,0.179959,37.724,-424.232914,-424.222316,-424.221372,-424.269083,9
109730,CC1C(CO)C1C(N)=O,4.1046,75.65,-0.2316,0.0342,0.2658,0.170604,36.381,-440.303153,-440.293365,-440.292421,-440.337906,9
109731,CC1C(CO)N1C(C)=O,4.711,76.96,-0.2476,0.0013,0.2489,0.16929,35.75,-440.293196,-440.2833,-440.282355,-440.328209,9
109732,CC1C(CO)N1C(N)=O,5.0056,72.84,-0.2454,0.0295,0.2748,0.159292,35.082,-456.359468,-456.350075,-456.349131,-456.393436,9
109733,CCC1C(C)C1C(C)=O,2.4353,87.89,-0.2366,-0.0092,0.2274,0.203449,38.953,-388.312986,-388.302253,-388.301309,-388.349007,9
109734,CCC1C(C)C1C(N)=O,3.1567,83.87,-0.2412,0.0289,0.2701,0.193142,38.656,-404.384104,-404.373466,-404.372522,-404.419988,9
109735,CCC1C(C)N1C(C)=O,3.4572,84.29,-0.2369,0.018,0.2549,0.191803,38.044,-404.366077,-404.355473,-404.354529,-404.401855,9
109736,CCC1C(C)N1C(N)=O,3.2315,80.16,-0.2377,0.0438,0.2815,0.18186,37.303,-420.431777,-420.421695,-420.420751,-420.46659,9
109737,CCC1C([NH3+])C1C([O-])=O,6.3124,75.49,-0.2459,0.0262,0.2721,0.171712,34.686,-440.312396,-440.303105,-440.302161,-440.346715,9
109738,CCC1C(N1C)C(C)=O,3.1999,85.2,-0.2278,-0.0105,0.2172,0.190977,38.362,-404.346243,-404.335423,-404.334479,-404.383017,9
109739,CCC1C(N1C)C(N)=O,3.5769,80.97,-0.2292,0.0292,0.2584,0.181435,37.486,-420.420704,-420.410434,-420.409489,-420.456105,9
109740,CCC1C(O)C1C(C)=O,3.2566,80.9,-0.2396,-0.0241,0.2155,0.180411,36.781,-424.242222,-424.232204,-424.23126,-424.277437,9
109741,CCC1C(O)C1C(N)=O,4.5176,77.0,-0.2337,0.0146,0.2483,0.170142,36.401,-440.313905,-440.304027,-440.303083,-440.348874,9
109742,CCN1C(C)C1C(C)=O,1.6517,85.5,-0.2219,-0.0203,0.2015,0.191273,38.261,-404.345864,-404.335277,-404.334333,-404.381587,9
109743,CCN1C(C)C1C(N)=O,2.6177,81.56,-0.2185,0.0169,0.2354,0.180955,37.978,-420.416994,-420.406481,-420.405537,-420.452607,9
109744,CN1C(C[NH3+])C1C([O-])=O,7.019,73.21,-0.2306,0.0185,0.2491,0.159661,33.804,-456.332321,-456.323136,-456.322192,-456.366356,9
109745,CN1C(CO)C1C(C)=O,2.0117,77.64,-0.2301,-0.0289,0.2012,0.168106,36.878,-440.262148,-440.251794,-440.25085,-440.297825,9
109746,CN1C(CO)C1C(N)=O,3.3549,73.74,-0.2265,0.0097,0.2362,0.157789,36.597,-456.333871,-456.323565,-456.322621,-456.36951,9
109747,C[NH2+]C1C(C)C1C([O-])=O,6.2773,76.24,-0.2457,0.0262,0.272,0.171064,34.62,-440.306163,-440.29675,-440.295806,-440.340464,9
109748,C[NH2+]C1C(N)C1C([O-])=O,5.2992,72.92,-0.2366,0.0241,0.2608,0.160336,33.982,-456.350143,-456.340953,-456.340009,-456.384233,9
109749,C[NH2+]C1C(O)C1C([O-])=O,5.3004,69.21,-0.2488,0.0207,0.2694,0.147069,33.478,-476.229083,-476.219872,-476.218928,-476.263403,9
109750,COC1C(C)C1C(C)=O,3.1524,80.06,-0.2346,-0.0067,0.2279,0.179197,37.281,-424.22153,-424.210996,-424.210052,-424.257861,9
109751,COC1C(C)C1C(N)=O,3.7305,76.8,-0.2337,0.0324,0.2661,0.169794,36.405,-440.295761,-440.285735,-440.284791,-440.330865,9
109752,COC1C([NH3+])C1C([O-])=O,5.7471,69.07,-0.2457,0.0256,0.2713,0.147345,33.232,-476.225631,-476.216484,-476.21554,-476.259867,9
109753,COC1C(O)C1C(C)=O,3.0569,74.03,-0.2311,-0.0226,0.2085,0.156178,35.125,-460.151632,-460.141862,-460.140918,-460.186553,9
109754,COC1C(O)C1C(N)=O,2.058,68.47,-0.2392,0.0255,0.2647,0.14657,34.567,-476.220441,-476.210978,-476.210034,-476.255173,9
109755,NC(=O)C1C(O)C1CO,5.5128,69.22,-0.2483,0.0045,0.2528,0.147596,34.328,-476.236062,-476.226837,-476.225893,-476.270262,9
109756,[NH3+]C1C(CO)C1C([O-])=O,6.4316,68.13,-0.2547,0.016,0.2707,0.148507,33.19,-476.233154,-476.224199,-476.223255,-476.267275,9
109757,[NH3+]CC1C(O)C1C([O-])=O,6.4896,68.3,-0.2505,0.0169,0.2673,0.14924,32.114,-476.236249,-476.227809,-476.226865,-476.26949,9
109758,CC(C)C1C(C)C1CO,1.763,88.94,-0.2549,0.0645,0.3194,0.227038,41.448,-389.481316,-389.470049,-389.469104,-389.517625,9
109759,CC(C)C1C(CO)N1C,2.2279,86.14,-0.2136,0.063,0.2767,0.215088,40.589,-405.511858,-405.500787,-405.499843,-405.54773,9
109760,CC(C)C1C(O)C1CO,2.434,81.98,-0.2476,0.0579,0.3055,0.204488,39.159,-425.408702,-425.398275,-425.397331,-425.444009,9
109761,CC(C)N1C(C)C1CO,2.6351,86.74,-0.2136,0.0667,0.2803,0.214959,40.686,-405.517959,-405.506978,-405.506034,-405.553499,9
109762,CC(O)C1C(C)C1CO,3.2224,82.04,-0.2423,0.0619,0.3042,0.204652,39.259,-425.413216,-425.402785,-425.401841,-425.448194,9
109763,CC(O)C1C(CO)N1C,1.2121,78.88,-0.2253,0.0639,0.2892,0.191395,39.487,-441.437984,-441.427033,-441.426089,-441.474224,9
109764,CC(O)C1C(O)C1CO,3.1637,74.91,-0.2477,0.0561,0.3038,0.181085,37.892,-461.33451,-461.32435,-461.323406,-461.369618,9
109765,CCC1C(C(C)O)N1C,0.4012,86.12,-0.2151,0.0706,0.2857,0.214624,40.854,-405.516591,-405.505339,-405.504395,-405.55321,9
109766,CCC1C(C)C1C(C)C,0.0998,96.48,-0.2565,0.0753,0.3317,0.250193,42.813,-353.559995,-353.548423,-353.547479,-353.59661,9
109767,CCC1C(C)C1C(C)O,1.4173,89.41,-0.2518,0.0739,0.3257,0.226668,41.643,-389.485604,-389.474217,-389.473273,-389.522305,9
109768,CCC1C(O)C1C(C)C,1.3615,89.55,-0.244,0.0591,0.3032,0.226699,41.431,-389.484984,-389.473748,-389.472804,-389.521411,9
109769,CCC1C(O)C1C(C)O,2.5723,82.44,-0.2456,0.0615,0.3071,0.204184,39.308,-425.413929,-425.403404,-425.40246,-425.449724,9
109770,CCN1C(C)C1C(C)O,0.3707,86.43,-0.2146,0.0687,0.2833,0.214555,40.953,-405.518815,-405.507555,-405.506611,-405.555396,9
109771,COC1C(C)C1C(C)C,1.1341,89.94,-0.2341,0.0754,0.3095,0.226249,41.089,-389.475765,-389.464468,-389.463524,-389.512156,9
109772,COC1C(C)C1C(C)O,1.9806,82.8,-0.2373,0.0729,0.3102,0.202847,39.848,-425.401103,-425.390048,-425.389104,-425.437459,9
109773,COC1C(O)C1C(C)C,2.3953,82.47,-0.2332,0.0651,0.2983,0.203028,39.563,-425.39814,-425.387302,-425.386358,-425.434007,9
109774,COC1C(O)C1C(C)O,3.2679,75.66,-0.2306,0.0608,0.2914,0.179487,38.288,-461.321576,-461.311004,-461.31006,-461.357428,9
109775,CC1C(CO)C1C1CC1,1.3875,86.87,-0.2381,0.0762,0.3143,0.204811,37.724,-388.254821,-388.244566,-388.243622,-388.290836,9
109776,CC1C(CO)C1C1CO1,3.4783,78.98,-0.2447,0.064,0.3087,0.182053,35.112,-424.183353,-424.173933,-424.172989,-424.218111,9
109777,CC1C(CO)C1N1CC1,2.3718,83.59,-0.2333,0.0712,0.3045,0.193241,36.581,-404.293287,-404.28334,-404.282396,-404.328541,9
109778,CC1C(CO)N1C1CC1,2.5756,83.97,-0.2171,0.0707,0.2878,0.192601,37.013,-404.29078,-404.2807,-404.279756,-404.32654,9
109779,CCC1C(C)C1C1CC1,0.085,94.02,-0.2387,0.0831,0.3218,0.228255,39.014,-352.335477,-352.325006,-352.324062,-352.371581,9
109780,CCC1C(C)C1C1CO1,1.552,85.9,-0.2558,0.0783,0.3341,0.204705,37.053,-388.257749,-388.247727,-388.246782,-388.292867,9
109781,CCC1C(C)C1N1CC1,0.9791,90.91,-0.23,0.0832,0.3132,0.216419,37.942,-368.372185,-368.361937,-368.360993,-368.407712,9
109782,CCC1C(C)N1C1CC1,1.2841,90.82,-0.2146,0.0813,0.2959,0.216218,38.271,-368.372127,-368.361913,-368.360969,-368.407436,9
109783,CCC1C(C2CC2)N1C,1.3916,90.47,-0.2084,0.0795,0.2879,0.216503,38.103,-368.368502,-368.358215,-368.357271,-368.404299,9
109784,CCC1C(C2CN2)N1C,0.547,87.39,-0.2138,0.0775,0.2913,0.205319,37.114,-384.408088,-384.397974,-384.39703,-384.443631,9
109785,CCC1C(C2CO2)N1C,1.6551,83.64,-0.2192,0.075,0.2942,0.192449,36.41,-404.289378,-404.27934,-404.278396,-404.324951,9
109786,CCC1C(O)C1C1CC1,1.3207,86.9,-0.2375,0.0614,0.2989,0.204762,37.636,-388.259673,-388.249556,-388.248612,-388.295412,9
109787,CCC1C(O)C1C1CO1,2.7294,78.61,-0.2307,0.0749,0.3056,0.181832,34.992,-424.185699,-424.176336,-424.175392,-424.220298,9
109788,CCC1C(O)C1N1CC1,2.7053,83.77,-0.2256,0.0775,0.3031,0.193362,36.153,-404.296896,-404.287216,-404.286272,-404.331954,9
109789,CCN1C(C)C1C1CN1,0.5482,87.29,-0.2136,0.0779,0.2915,0.205202,37.194,-384.411332,-384.401206,-384.400262,-384.446954,9
109790,CCN1C(C)C1C1CO1,1.6047,83.48,-0.2189,0.0746,0.2935,0.192316,36.499,-404.292584,-404.282525,-404.281581,-404.328289,9
109791,CN1C(CO)C1C1CC1,1.4147,83.73,-0.2149,0.0726,0.2875,0.193193,36.759,-404.288704,-404.278686,-404.277742,-404.324138,9
109792,CN1C(CO)C1C1CN1,1.3438,80.32,-0.2194,0.0667,0.2862,0.182075,35.739,-420.328122,-420.318276,-420.317332,-420.363439,9
109793,CN1C(CO)C1C1CO1,2.6253,75.57,-0.2226,0.0704,0.293,0.169343,34.903,-440.2097,-440.200005,-440.19906,-440.244788,9
109794,COC1C(C)C1C1CC1,1.0734,87.37,-0.2335,0.0799,0.3134,0.204309,37.291,-388.250337,-388.240158,-388.239214,-388.28596,9
109795,COC1C(C)C1C1CO1,2.3933,80.16,-0.2436,0.0757,0.3193,0.18045,35.52,-424.173362,-424.163436,-424.162492,-424.208939,9
109796,COC1C(C)C1N1CC1,1.6457,83.36,-0.209,0.0723,0.2813,0.192623,36.294,-404.277726,-404.267692,-404.266748,-404.313414,9
109797,COC1C(O)C1C1CC1,1.3699,79.19,-0.2216,0.0705,0.2921,0.181154,35.723,-424.171212,-424.161524,-424.16058,-424.206297,9
109798,COC1C(O)C1C1CN1,2.7665,75.52,-0.2309,0.0622,0.2931,0.170318,34.424,-440.212133,-440.20274,-440.201796,-440.246956,9
109799,COC1C(O)C1C1CO1,2.8827,71.58,-0.2363,0.0592,0.2955,0.157187,33.835,-460.092834,-460.083416,-460.082472,-460.128029,9
109800,COC1C(O)C1N1CC1,2.8063,76.74,-0.2274,0.0685,0.2959,0.168966,34.846,-440.204992,-440.195383,-440.194439,-440.239915,9
109801,OCC1C(O)C1C1CC1,2.4756,79.41,-0.2379,0.0573,0.2952,0.182563,35.321,-424.18366,-424.174372,-424.173428,-424.218219,9
109802,OCC1C(O)C1C1CN1,2.1239,74.84,-0.2271,0.0532,0.2803,0.172047,33.978,-440.224737,-440.215827,-440.214883,-440.258408,9
109803,OCC1C(O)C1C1CO1,3.9642,72.07,-0.253,0.0491,0.3021,0.158637,33.598,-460.10538,-460.096341,-460.095397,-460.13973,9
109804,OCC1C(O)C1N1CC1,3.2976,75.91,-0.2328,0.0633,0.2961,0.169987,34.917,-440.217454,-440.207965,-440.207021,-440.25254,9
109805,CC1C(CO)C1CC#C,1.8144,84.83,-0.2523,0.0568,0.3091,0.180047,38.194,-387.035576,-387.025057,-387.024113,-387.071817,9
109806,CC1C(CO)C1CC#N,2.4249,79.32,-0.2725,0.0299,0.3024,0.169873,36.135,-403.144417,-403.134258,-403.133314,-403.180416,9
109807,CC1C(CO)N1CC#C,2.1383,81.37,-0.2296,0.0341,0.2637,0.168465,37.029,-403.070455,-403.060437,-403.059493,-403.105252,9
109808,CC1C(CO)N1CC#N,4.8599,76.01,-0.2473,0.0134,0.2606,0.158041,35.059,-419.17708,-419.167411,-419.166467,-419.211759,9
109809,CCC1C(C)C1CC#C,0.7897,91.96,-0.2535,0.0588,0.3123,0.203386,39.554,-351.115201,-351.104404,-351.10346,-351.151567,9
109810,CCC1C(C)C1CC#N,4.1824,86.79,-0.278,0.0396,0.3176,0.193221,37.407,-367.224534,-367.214123,-367.213179,-367.260762,9
109811,CCC1C(C)N1CC#C,1.7123,88.88,-0.2193,0.0501,0.2693,0.191193,38.814,-367.14704,-367.136337,-367.135393,-367.183364,9
109812,CCC1C(C)N1CC#N,4.831,83.73,-0.2384,0.0298,0.2682,0.180988,36.692,-383.255172,-383.244852,-383.243907,-383.291401,9
109813,CCC1C(CC#C)N1C,1.5082,88.66,-0.2165,0.0529,0.2694,0.191405,38.732,-367.146881,-367.136219,-367.135275,-367.1831,9
109814,CCC1C(CC#N)N1C,4.5035,83.51,-0.2306,0.0328,0.2634,0.18119,36.613,-383.25516,-383.244881,-383.243936,-383.291247,9
109815,CCC1C(O)C1CC#C,1.1402,84.85,-0.2524,0.0505,0.3029,0.180288,37.82,-387.041397,-387.031148,-387.030203,-387.077081,9
109816,CCC1C(O)C1CC#N,3.3532,79.63,-0.2645,0.0348,0.2993,0.169961,35.802,-403.150288,-403.14035,-403.139406,-403.186043,9
109817,CCN1C(C)C1CC#C,1.448,88.81,-0.2168,0.0526,0.2694,0.191376,38.796,-367.150114,-367.139543,-367.138599,-367.185881,9
109818,CCN1C(C)C1CC#N,4.3371,83.64,-0.2306,0.0327,0.2633,0.181103,36.69,-383.258421,-383.248208,-383.247264,-383.294202,9
109819,CN1C(CO)C1CC#C,1.3732,81.56,-0.223,0.0474,0.2705,0.168091,37.385,-403.066718,-403.056312,-403.055368,-403.102622,9
109820,CN1C(CO)C1CC#N,4.2712,76.52,-0.237,0.0274,0.2644,0.157871,35.269,-419.174432,-419.16442,-419.163476,-419.210152,9
109821,COC1C(C)C1CC#C,0.6253,85.23,-0.2396,0.0581,0.2977,0.179506,37.857,-387.031303,-387.020825,-387.019881,-387.066935,9
109822,COC1C(C)C1CC#N,5.0949,80.27,-0.253,0.0442,0.2973,0.169245,35.712,-403.139659,-403.129515,-403.128571,-403.175682,9
109823,COC1C(O)C1CC#C,2.6633,78.51,-0.2356,0.0564,0.2919,0.156189,36.171,-422.951843,-422.941807,-422.940863,-422.98772,9
109824,COC1C(O)C1CC#N,6.0266,73.46,-0.2528,0.0393,0.2921,0.14595,34.038,-439.061017,-439.051343,-439.050399,-439.096928,9
109825,OCC1C(O)C1CC#C,3.0598,77.81,-0.2546,0.0461,0.3007,0.157558,35.934,-422.962725,-422.953058,-422.952114,-422.997704,9
109826,OCC1C(O)C1CC#N,2.0276,71.95,-0.2669,0.0279,0.2948,0.146954,34.168,-439.071627,-439.062073,-439.061129,-439.107402,9
109827,CC1C(CO)C1CC=O,1.8898,79.33,-0.2499,-0.0246,0.2253,0.180051,37.028,-424.214073,-424.203541,-424.202597,-424.250887,9
109828,CC1C(CO)C1NC=O,5.1747,76.27,-0.2444,0.009,0.2534,0.171052,35.052,-440.295452,-440.28597,-440.285026,-440.329657,9
109829,CC1C(CO)C1OC=N,2.6577,77.46,-0.2575,0.0075,0.265,0.169525,35.717,-440.257396,-440.24735,-440.246405,-440.293062,9
109830,CC1C(CO)C1OC=O,3.9043,72.98,-0.2648,-0.0062,0.2585,0.15717,34.833,-460.161115,-460.151179,-460.150235,-460.196958,9
109831,CC1C(CO)N1CC=O,3.8806,76.73,-0.2362,-0.0428,0.1933,0.169052,35.441,-440.251162,-440.241376,-440.240432,-440.285948,9
109832,CCC1C(C)C1CC=O,2.6727,86.84,-0.2429,-0.0172,0.2257,0.203187,38.39,-388.293714,-388.282849,-388.281905,-388.330969,9
109833,CCC1C(C)C1NC=O,3.6064,83.72,-0.2432,0.0279,0.2711,0.193262,37.384,-404.367122,-404.356725,-404.35578,-404.402973,9
109834,CCC1C(C)C1OC=O,3.7711,80.46,-0.2709,0.0032,0.2741,0.180166,36.424,-424.239601,-424.22924,-424.228296,-424.275866,9
109835,CCC1C(C)N1CC=O,3.1327,83.78,-0.2289,-0.0202,0.2087,0.191029,37.678,-404.328386,-404.317683,-404.316738,-404.365424,9
109836,CCC1C(CC=O)N1C,2.5735,83.48,-0.2218,-0.0234,0.1985,0.191226,37.57,-404.32535,-404.314627,-404.313683,-404.362477,9
109837,CCC1C(O)C1CC=O,4.2298,80.44,-0.2377,-0.0124,0.2253,0.179799,36.984,-424.219025,-424.208542,-424.207598,-424.255868,9
109838,CCC1C(O)C1NC=O,3.7146,78.18,-0.2319,0.0329,0.2648,0.169689,35.96,-440.291164,-440.281117,-440.280173,-440.327265,9
109839,CCC1C(O)C1OC=N,3.0148,78.5,-0.2416,0.011,0.2526,0.168694,36.085,-440.25773,-440.247486,-440.246542,-440.2943,9
109840,CCC1C(O)C1OC=O,3.2301,72.92,-0.2576,-0.0071,0.2505,0.156604,35.049,-460.161419,-460.151431,-460.150486,-460.19729,9
109841,CCN1C(C)C1CC=O,2.6387,83.78,-0.2221,-0.025,0.197,0.191245,37.587,-404.328395,-404.317802,-404.316858,-404.364989,9
109842,CN1C(CO)C1CC=O,3.2021,76.52,-0.2284,-0.0266,0.2018,0.168043,36.171,-440.244861,-440.234503,-440.233559,-440.281321,9
109843,COC1C(C)C1CC=O,4.0033,80.67,-0.2377,-0.0123,0.2255,0.179469,36.618,-424.209791,-424.199297,-424.198353,-424.246346,9
109844,COC1C(C)C1NC=O,3.7292,78.59,-0.2298,0.0327,0.2625,0.169098,35.757,-440.281803,-440.27158,-440.270636,-440.318116,9
109845,COC1C(C)C1OC=N,4.1333,78.39,-0.2429,0.0304,0.2733,0.168506,35.673,-440.247572,-440.237392,-440.236448,-440.283251,9
109846,COC1C(C)C1OC=O,4.9052,73.47,-0.2549,0.0133,0.2682,0.156311,34.679,-460.15118,-460.141211,-460.140267,-460.186561,9
109847,COC1C(O)C1CC=O,4.5763,73.4,-0.2382,-0.0136,0.2247,0.156148,35.022,-460.131569,-460.121548,-460.120604,-460.167705,9
109848,COC1C(O)C1NC=O,1.7747,69.7,-0.2386,0.0241,0.2627,0.146391,33.802,-476.20688,-476.197425,-476.196481,-476.241503,9
109849,COC1C(O)C1OC=N,1.5093,70.28,-0.2346,0.0056,0.2403,0.146052,33.132,-476.172645,-476.16342,-476.162476,-476.207172,9
109850,COC1C(O)C1OC=O,3.8499,66.11,-0.2451,0.001,0.2461,0.132912,33.226,-496.071801,-496.062308,-496.061364,-496.106555,9
109851,OCC1C(O)C1CC=O,3.4968,71.65,-0.245,-0.0273,0.2178,0.158756,33.419,-460.143272,-460.134385,-460.133441,-460.17678,9
109852,OCC1C(O)C1NC=O,4.0885,70.72,-0.2383,0.0253,0.2635,0.14691,34.234,-476.212642,-476.203117,-476.202173,-476.24802,9
109853,OCC1C(O)C1OC=N,3.3622,70.14,-0.2561,0.004,0.2601,0.146262,34.012,-476.180788,-476.171252,-476.170308,-476.216123,9
109854,OCC1C(O)C1OC=O,3.1352,65.46,-0.2651,-0.0152,0.25,0.133815,33.214,-496.082744,-496.073279,-496.072335,-496.118032,9
109855,CC12CC1C(O)C2CO,2.2942,78.35,-0.2377,0.0605,0.2982,0.182198,35.706,-424.194437,-424.185231,-424.184287,-424.227849,9
109856,CC12NC1C(O)C2CO,4.0864,74.37,-0.2338,0.0645,0.2983,0.171444,34.289,-440.239472,-440.230655,-440.229711,-440.272591,9
109857,CC12OC1C(O)C2CO,2.6845,71.19,-0.245,0.0578,0.3028,0.157736,34.311,-460.118947,-460.109919,-460.108975,-460.152288,9
109858,CC1C(CO)C2(C)CN12,2.5373,81.84,-0.2234,0.0692,0.2926,0.192991,37.023,-404.304812,-404.294964,-404.29402,-404.339107,9
109859,CC1C2CC2(C)C1CO,1.1751,85.64,-0.242,0.0749,0.317,0.204787,37.767,-388.264077,-388.254166,-388.253222,-388.298285,9
109860,CC1C2CC2(O)C1CO,0.5728,78.21,-0.2305,0.0721,0.3026,0.181299,36.445,-424.187594,-424.178083,-424.177139,-424.221437,9
109861,CC1C2NC2(C)C1CO,2.4944,82.03,-0.2208,0.0682,0.289,0.1932,37.156,-404.306085,-404.296183,-404.295239,-404.340576,9
109862,CC1C2OC2(C)C1CO,1.0259,78.46,-0.2435,0.0736,0.3171,0.180408,36.366,-424.19277,-424.183012,-424.182068,-424.227003,9
109863,CCC1C(C)C2CC12C,0.2572,92.62,-0.2397,0.0823,0.3221,0.228061,39.082,-352.343021,-352.33284,-352.331896,-352.377593,9
109864,CCC1C(C)C2CC12O,1.1356,85.17,-0.2432,0.0681,0.3114,0.204386,37.972,-388.266119,-388.256174,-388.25523,-388.300572,9
109865,CCC1C(C)C2OC12C,1.7145,85.54,-0.241,0.0844,0.3254,0.203708,37.714,-388.270986,-388.260964,-388.260019,-388.305496,9
109866,CCC1C(O)C2CC12C,1.3633,85.73,-0.2424,0.0606,0.303,0.204513,37.829,-388.270503,-388.260556,-388.259611,-388.304968,9
109867,CCC1C(O)C2CC12O,1.4164,78.2,-0.2445,0.0573,0.3018,0.180998,36.658,-424.192682,-424.183049,-424.182105,-424.226753,9
109868,CCC1C(O)C2NC12C,2.8505,81.98,-0.2316,0.0705,0.302,0.193806,36.447,-404.315745,-404.306254,-404.30531,-404.349672,9
109869,CCC1C(O)C2OC12C,2.1247,78.08,-0.2454,0.0749,0.3203,0.180812,35.917,-424.200083,-424.1906,-424.189655,-424.234074,9
109870,CCC1N(C)C2CC12O,2.0504,82.14,-0.1978,0.0646,0.2623,0.19233,37.244,-404.297078,-404.287219,-404.286275,-404.33146,9
109871,CN1C2CC2(O)C1CO,1.0492,75.31,-0.1995,0.0665,0.266,0.169082,35.777,-440.21796,-440.208513,-440.207569,-440.251712,9
109872,COC1C(C)C2CC12C,1.0332,86.5,-0.239,0.0816,0.3206,0.204188,37.425,-388.261427,-388.251429,-388.250485,-388.295903,9
109873,COC1C(C)C2CC12O,0.8508,78.91,-0.2406,0.0811,0.3217,0.180555,36.285,-424.184219,-424.174515,-424.173571,-424.21843,9
109874,COC1C(C)C2NC12C,2.1553,83.31,-0.2196,0.0752,0.2948,0.192604,36.675,-404.299462,-404.289573,-404.288628,-404.333898,9
109875,COC1C(C)C2OC12C,2.5945,79.31,-0.2383,0.0798,0.3181,0.179716,36.027,-424.185776,-424.175929,-424.174985,-424.220271,9
109876,COC1C(C)N2CC12C,1.7139,82.71,-0.2251,0.0763,0.3014,0.192457,36.654,-404.30177,-404.291862,-404.290918,-404.336231,9
109877,COC1C(O)C2CC12C,1.5167,78.94,-0.2411,0.0735,0.3146,0.181073,35.918,-424.190483,-424.180881,-424.179937,-424.224673,9
109878,COC1C(O)C2CC12O,1.7701,71.46,-0.2466,0.0727,0.3193,0.157416,34.726,-460.112525,-460.103236,-460.102292,-460.146458,9
109879,COC1C(O)C2NC12C,2.6272,75.67,-0.2268,0.0698,0.2966,0.169926,34.746,-440.230242,-440.22101,-440.220066,-440.263876,9
109880,COC1C(O)C2OC12C,2.4224,71.78,-0.2351,0.0771,0.3122,0.156867,34.245,-460.11429,-460.105038,-460.104093,-460.148049,9
109881,OCC1C(O)C2CC12O,3.0373,70.94,-0.2417,0.0574,0.2991,0.158444,34.622,-460.116542,-460.107592,-460.106648,-460.149721,9
109882,CC1C(CO)C2CCC12,1.7484,84.09,-0.2518,0.0631,0.3149,0.206442,35.676,-388.257121,-388.247906,-388.246962,-388.291048,9
109883,CC1C(CO)C2COC12,1.7048,77.58,-0.2395,0.0676,0.3071,0.182558,33.883,-424.182757,-424.173744,-424.1728,-424.216729,9
109884,CC1C(CO)C2OCC12,3.0036,76.87,-0.248,0.0579,0.3058,0.183393,33.309,-424.184525,-424.175832,-424.174888,-424.217965,9
109885,CCC1C(C)C2CCC12,0.1145,91.59,-0.2567,0.0732,0.33,0.229698,36.949,-352.335913,-352.326394,-352.32545,-352.370338,9
109886,CCC1C(C)C2COC12,1.7037,84.66,-0.2377,0.0684,0.3061,0.205914,35.17,-388.262316,-388.253012,-388.252068,-388.296826,9
109887,CCC1C(C)C2OCC12,1.6966,84.61,-0.2374,0.0696,0.3069,0.205944,35.199,-388.261138,-388.251872,-388.250928,-388.295375,9
109888,CCC1C(O)C2CCC12,1.499,84.27,-0.2498,0.0558,0.3057,0.206278,35.68,-388.264669,-388.255477,-388.254532,-388.298547,9
109889,CCC1C(O)C2COC12,2.8239,77.86,-0.2369,0.0581,0.2949,0.182406,33.91,-424.18863,-424.179657,-424.178713,-424.222468,9
109890,CCC1C(O)C2OCC12,2.3744,77.31,-0.245,0.055,0.3,0.183185,33.215,-424.191922,-424.183278,-424.182334,-424.225482,9
109891,CCC1C2OCC2N1C,1.8937,82.82,-0.2124,0.0751,0.2875,0.19371,34.488,-404.300518,-404.291348,-404.290404,-404.33449,9
109892,CCN1C(C)C2OCC12,1.9695,83.06,-0.2115,0.0736,0.2851,0.193575,34.573,-404.30307,-404.293916,-404.292972,-404.336997,9
109893,CN1C(CO)C2OCC12,2.7895,75.23,-0.2239,0.0627,0.2866,0.171058,32.701,-440.222395,-440.213718,-440.212774,-440.25591,9
109894,COC1C(C)C2CCC12,1.0319,85.2,-0.2396,0.0703,0.3099,0.205919,35.213,-388.255457,-388.246169,-388.245225,-388.289735,9
109895,COC1C(C)C2COC12,1.4644,78.29,-0.2286,0.0614,0.29,0.182223,33.383,-424.1771,-424.168159,-424.167215,-424.210842,9
109896,COC1C(C)C2OCC12,2.3127,78.18,-0.2362,0.0644,0.3007,0.181972,33.562,-424.179544,-424.170434,-424.169489,-424.213738,9
109897,COC1C(O)C2CCC12,1.5707,77.92,-0.245,0.0605,0.3055,0.182994,33.49,-424.184779,-424.176,-424.175055,-424.218641,9
109898,COC1C(O)C2COC12,2.1883,71.13,-0.2443,0.0531,0.2974,0.159006,31.765,-460.103802,-460.0953,-460.094356,-460.13723,9
109899,COC1C(O)C2OCC12,2.1079,70.9,-0.2323,0.052,0.2843,0.159479,31.516,-460.108524,-460.100203,-460.099259,-460.141515,9
109900,OCC1C(O)C2CCC12,2.1492,77.27,-0.2391,0.0587,0.2978,0.183883,33.54,-424.188863,-424.180375,-424.179431,-424.221823,9
109901,OCC1C(O)C2CCN12,1.9676,73.79,-0.2141,0.0504,0.2644,0.171354,33.389,-440.21948,-440.210609,-440.209664,-440.253519,9
109902,OCC1C(O)C2COC12,2.8599,70.14,-0.2413,0.0513,0.2926,0.160202,31.601,-460.113928,-460.105751,-460.104807,-460.146767,9
109903,OCC1C(O)C2OCC12,2.8711,69.79,-0.2514,0.0438,0.2952,0.160629,31.216,-460.115159,-460.107121,-460.106176,-460.14796,9
109904,CC1C=CC(=O)C1CO,4.5165,77.63,-0.2476,-0.0558,0.1918,0.159893,32.608,-423.062495,-423.053885,-423.052941,-423.096056,9
109905,CCC1C(C)C=CC1=O,3.4352,84.84,-0.2324,-0.0428,0.1897,0.182524,34.716,-387.135873,-387.12665,-387.125706,-387.170073,9
109906,CCC1C(O)C=CC1=O,3.9502,77.98,-0.2366,-0.0488,0.1878,0.158715,33.668,-423.058326,-423.049201,-423.048257,-423.092627,9
109907,CCN1C(C)C=CC1=O,4.0889,81.81,-0.2342,-0.0255,0.2087,0.171061,33.958,-403.205893,-403.196707,-403.195762,-403.240144,9
109908,COC1C(C)C=CC1=O,2.911,78.65,-0.222,-0.0493,0.1727,0.158444,33.189,-423.049153,-423.040054,-423.03911,-423.083359,9
109909,COC1C(O)C=CC1=O,0.6722,71.07,-0.2366,-0.0582,0.1784,0.135329,31.632,-458.974165,-458.965512,-458.964568,-459.007796,9
109910,OCC1C(O)C=CC1=O,5.3252,70.78,-0.2513,-0.0628,0.1884,0.135992,31.67,-458.984006,-458.975447,-458.974502,-459.017812,9
109911,CC1C=CC(C)C1CO,1.3469,86.44,-0.2347,0.0291,0.2638,0.205838,37.339,-388.300536,-388.290804,-388.28986,-388.334593,9
109912,CC1C=CC(O)C1CO,2.9746,79.02,-0.2512,0.0036,0.2547,0.183346,35.284,-424.231015,-424.221884,-424.22094,-424.264786,9
109913,CCC1C(C)C=CC1C,0.1241,93.41,-0.2354,0.0284,0.2638,0.229217,38.665,-352.37811,-352.368127,-352.367182,-352.412284,9
109914,CCC1C(C)C=CC1O,1.6876,86.36,-0.2505,0.0116,0.2621,0.205688,37.411,-388.306987,-388.297197,-388.296253,-388.341321,9
109915,CCC1C(O)C=CC1O,1.3436,79.42,-0.2613,-0.0031,0.2583,0.18222,36.195,-424.232401,-424.222786,-424.221842,-424.266871,9
109916,COC1C(C)C=CC1C,0.982,87.09,-0.2381,0.0252,0.2633,0.205179,37.085,-388.296371,-388.286474,-388.28553,-388.330774,9
109917,COC1C(C)C=CC1O,1.4206,80.08,-0.2436,0.017,0.2606,0.182069,35.434,-424.22503,-424.215639,-424.214695,-424.259207,9
109918,COC1C(O)C=CC1O,1.088,72.56,-0.2549,0.0091,0.264,0.159047,33.847,-460.15269,-460.143746,-460.142801,-460.186342,9
109919,OCC1C(O)C=CC1O,3.5881,71.86,-0.2471,-0.0085,0.2386,0.159801,34.036,-460.156164,-460.147224,-460.14628,-460.190058,9
109920,CC1(C)CC(O)C1CO,3.1445,81.31,-0.2449,0.0606,0.3055,0.204341,39.251,-425.416714,-425.406516,-425.405571,-425.451027,9
109921,CC1(O)CC(O)C1CO,3.7849,74.43,-0.2475,0.0595,0.307,0.180515,38.175,-461.344969,-461.334997,-461.334053,-461.379135,9
109922,CC1CC(C)(C)C1CO,1.2751,88.52,-0.2595,0.0733,0.3328,0.227195,40.909,-389.485792,-389.475058,-389.474114,-389.520805,9
109923,CC1CC(C)(O)C1CO,1.3609,81.78,-0.2497,0.0698,0.3195,0.203297,39.961,-425.41692,-425.406349,-425.405405,-425.451769,9
109924,CC1OC(C)(C)C1CO,2.2413,81.6,-0.2369,0.0681,0.305,0.202942,39.571,-425.419326,-425.408662,-425.407718,-425.454886,9
109925,CCC1C(C)CC1(C)C,0.0528,95.57,-0.2695,0.0745,0.3439,0.250565,42.247,-353.564469,-353.55349,-353.552546,-353.599573,9
109926,CCC1C(C)CC1(C)O,1.2382,88.57,-0.2492,0.074,0.3231,0.226991,41.11,-389.493975,-389.483271,-389.482326,-389.528788,9
109927,CCC1C(C)OC1(C)C,1.6166,88.54,-0.2365,0.0751,0.3116,0.226462,40.825,-389.498059,-389.487221,-389.486276,-389.533522,9
109928,CCC1C(O)CC1(C)C,1.462,88.34,-0.2512,0.064,0.3152,0.227258,40.962,-389.491712,-389.481103,-389.480158,-389.526391,9
109929,CCC1C(O)CC1(C)O,1.9373,81.9,-0.2468,0.0705,0.3174,0.203314,39.864,-425.422172,-425.411702,-425.410758,-425.457008,9
109930,CN1CC(C)(O)C1CO,3.1619,79.23,-0.2151,0.0624,0.2775,0.192001,38.588,-441.454846,-441.444467,-441.443523,-441.490067,9
109931,COC1C(C)CC1(C)C,0.9723,89.25,-0.2394,0.0751,0.3145,0.226357,40.737,-389.483749,-389.472777,-389.471833,-389.519266,9
109932,COC1C(C)CC1(C)O,0.8118,82.2,-0.2424,0.0756,0.318,0.202789,39.625,-425.412288,-425.401623,-425.400678,-425.447358,9
109933,COC1C(C)OC1(C)C,2.0974,82.41,-0.2404,0.0769,0.3173,0.202269,39.274,-425.416113,-425.405377,-425.404432,-425.45168,9
109934,COC1C(O)CC1(C)C,1.3241,81.97,-0.2394,0.0713,0.3107,0.20342,39.09,-425.411293,-425.400905,-425.399961,-425.446194,9
109935,COC1C(O)CC1(C)O,1.0356,75.13,-0.2475,0.0685,0.316,0.179539,38.015,-461.340312,-461.330085,-461.32914,-461.375168,9
109936,CC1CC2(CC2)C1CO,1.1996,85.7,-0.2595,0.0728,0.3323,0.205056,37.148,-388.262266,-388.25255,-388.251606,-388.296845,9
109937,CC1CC2(CN2)C1CO,1.274,82.58,-0.2393,0.076,0.3152,0.193771,36.352,-404.305969,-404.296336,-404.295392,-404.340425,9
109938,CC1CC2(CO2)C1CO,0.5031,78.79,-0.2578,0.072,0.3298,0.180956,35.637,-424.189557,-424.180008,-424.179064,-424.22402,9
109939,CC1OC2(CC2)C1CO,2.0998,78.97,-0.2224,0.0672,0.2896,0.180736,35.867,-424.189768,-424.180163,-424.179219,-424.224577,9
109940,CCC1C(C)CC11CC1,0.178,92.83,-0.2578,0.0805,0.3383,0.228537,38.428,-352.341146,-352.331254,-352.330309,-352.375548,9
109941,CCC1C(C)CC11CO1,1.8526,85.33,-0.2534,0.0693,0.3226,0.204578,36.792,-388.268423,-388.258762,-388.257818,-388.30274,9
109942,CCC1C(C)OC11CC1,1.6646,85.86,-0.2209,0.0797,0.3006,0.204194,37.133,-388.268376,-388.258567,-388.257623,-388.303415,9
109943,CCC1C(O)CC11CC1,1.4369,86.29,-0.2491,0.0699,0.319,0.204805,37.381,-388.267169,-388.257403,-388.256458,-388.301636,9
109944,CCC1C(O)CC11CN1,1.3589,82.06,-0.2419,0.0617,0.3035,0.193504,36.438,-404.309781,-404.300134,-404.29919,-404.344571,9
109945,CCC1C(O)CC11CO1,1.1231,78.34,-0.2558,0.0541,0.3099,0.180786,35.7,-424.193193,-424.183671,-424.182726,-424.227747,9
109946,CCC1N(C)CC11CO1,1.1095,83.53,-0.2184,0.0764,0.2948,0.192547,35.933,-404.304768,-404.295123,-404.294179,-404.339328,9
109947,CN1CC2(CN2)C1CO,3.1947,79.89,-0.219,0.0671,0.2862,0.182484,34.947,-420.343488,-420.33415,-420.333205,-420.377844,9
109948,CN1CC2(CO2)C1CO,2.7902,76.16,-0.225,0.0683,0.2933,0.169685,34.228,-440.226331,-440.217084,-440.216139,-440.260655,9
109949,COC1C(C)CC11CC1,1.0288,86.6,-0.2404,0.076,0.3164,0.204515,36.838,-388.260059,-388.250269,-388.249325,-388.294599,9
109950,COC1C(C)CC11CN1,2.0911,82.86,-0.2384,0.0685,0.307,0.193351,35.925,-404.302664,-404.293033,-404.292089,-404.337058,9
109951,COC1C(C)CC11CO1,2.0797,79.06,-0.2492,0.0624,0.3116,0.180565,35.205,-424.185598,-424.176071,-424.175127,-424.219951,9
109952,COC1C(C)OC11CC1,2.1314,79.69,-0.2252,0.0749,0.3001,0.180209,35.487,-424.184921,-424.175321,-424.174377,-424.219605,9
109953,COC1C(O)CC11CC1,1.6423,79.42,-0.2467,0.0655,0.3121,0.181361,35.286,-424.1866,-424.177241,-424.176297,-424.221033,9
109954,COC1C(O)CC11CN1,2.4658,75.78,-0.2429,0.0578,0.3008,0.170065,34.452,-440.22827,-440.219026,-440.218081,-440.262535,9
109955,COC1C(O)CC11CO1,1.6118,72.0,-0.2561,0.0514,0.3076,0.157227,33.707,-460.111225,-460.102064,-460.101119,-460.145563,9
109956,OCC1C(O)CC11CC1,3.1739,78.7,-0.244,0.0585,0.3025,0.182117,35.551,-424.192794,-424.183543,-424.182598,-424.226698,9
109957,OCC1C(O)CC11CN1,1.808,75.08,-0.2382,0.0537,0.2919,0.170885,34.64,-440.234504,-440.22541,-440.224466,-440.268347,9
109958,OCC1C(O)CC11CO1,2.9262,71.38,-0.2494,0.0484,0.2978,0.157894,34.011,-460.117188,-460.108146,-460.107202,-460.151188,9
109959,CCC1C(C)OC1=NC,2.2041,85.78,-0.2439,0.0341,0.278,0.192703,37.101,-404.359854,-404.349467,-404.348523,-404.395581,9
109960,CN=C1OC(C)C1CO,2.691,78.49,-0.2527,0.0229,0.2756,0.169924,35.175,-440.283463,-440.273608,-440.272664,-440.318654,9
109961,CNC1C(C)OC1=NC,2.4439,82.89,-0.2258,0.0298,0.2556,0.181366,36.343,-420.393747,-420.383463,-420.382519,-420.429411,9
109962,COC1C(C)NC1=NC,1.8683,82.97,-0.2232,0.0281,0.2513,0.18047,37.003,-420.387278,-420.376699,-420.375754,-420.42352,9
109963,COC1C(C)OC1=NC,1.3393,79.29,-0.2418,0.0214,0.2632,0.16861,35.528,-440.272352,-440.26212,-440.261175,-440.308095,9
109964,CC1CC(C#C)C1CO,1.9634,84.73,-0.2531,0.037,0.2901,0.181282,36.906,-387.046494,-387.036813,-387.035869,-387.080708,9
109965,CC1CC(C#N)C1CO,4.3691,79.18,-0.2665,0.0194,0.2859,0.170992,34.892,-403.154568,-403.145192,-403.144248,-403.188714,9
109966,CC1NC(C#N)C1CO,4.6118,75.9,-0.256,0.0082,0.2642,0.159463,34.264,-419.193916,-419.184617,-419.183673,-419.228008,9
109967,CC1OC(C#C)C1CO,0.2757,77.35,-0.2521,0.0123,0.2644,0.157149,35.322,-422.967968,-422.958416,-422.957472,-423.002565,9
109968,CC1OC(C#N)C1CO,3.5972,71.82,-0.2713,-0.0074,0.2639,0.14658,33.498,-439.073243,-439.063916,-439.062972,-439.107944,9
109969,CCC1C(C)CC1C#C,0.6764,91.05,-0.2517,0.0493,0.301,0.204222,38.505,-351.121812,-351.111645,-351.110701,-351.156648,9
109970,CCC1C(C)CC1C#N,3.9694,85.7,-0.2946,0.0315,0.3261,0.194044,36.36,-367.231061,-367.221252,-367.220308,-367.265776,9
109971,CCC1C(C)NC1C#N,4.5373,83.26,-0.249,0.0187,0.2677,0.182638,35.725,-383.270847,-383.261175,-383.26023,-383.305399,9
109972,CCC1C(C)OC1C#C,1.8146,83.87,-0.2511,0.0249,0.2761,0.18016,36.908,-387.045425,-387.03541,-387.034466,-387.080868,9
109973,CCC1C(C)OC1C#N,4.2114,78.6,-0.2747,0.004,0.2787,0.169801,34.902,-403.151868,-403.142172,-403.141228,-403.187105,9
109974,CCC1C(CN1C)C#N,3.7187,84.86,-0.233,0.0255,0.2585,0.182052,35.549,-383.270219,-383.260426,-383.259481,-383.305216,9
109975,CCC1C(O)CC1C#C,0.7389,84.48,-0.2552,0.0479,0.3031,0.180871,37.277,-387.04865,-387.038827,-387.037883,-387.083085,9
109976,CCC1C(O)CC1C#N,2.6924,79.17,-0.2748,0.0279,0.3028,0.170743,35.092,-403.157179,-403.147746,-403.146802,-403.191432,9
109977,CCN1C(C)CC1C#N,4.4875,84.72,-0.2376,0.0185,0.2561,0.181724,35.742,-383.271753,-383.261947,-383.261003,-383.306798,9
109978,CN1CC(C#N)C1CO,4.024,77.0,-0.2369,0.0242,0.2611,0.159059,33.949,-419.189348,-419.17989,-419.178946,-419.224235,9
109979,CNC1C(C)NC1C#N,4.9739,80.52,-0.2263,0.0216,0.248,0.171068,35.292,-399.307566,-399.297869,-399.296925,-399.34235,9
109980,CNC1C(C)OC1C#N,4.3028,75.74,-0.2361,0.0048,0.2409,0.158407,34.369,-419.189606,-419.179986,-419.179041,-419.224523,9
109981,CNC1C(O)CC1C#N,3.6394,76.12,-0.2266,0.0179,0.2446,0.159207,34.445,-419.19437,-419.184906,-419.183962,-419.228909,9
109982,COC1C(C)CC1C#C,1.12,84.76,-0.2391,0.0473,0.2864,0.180291,36.848,-387.038657,-387.028709,-387.027765,-387.073321,9
109983,COC1C(C)CC1C#N,4.1778,79.5,-0.2627,0.0286,0.2913,0.170002,34.762,-403.147586,-403.137948,-403.137004,-403.182287,9
109984,COC1C(C)NC1C#N,4.6608,77.02,-0.2477,0.0164,0.2641,0.158349,34.269,-419.185765,-419.176177,-419.175233,-419.220547,9
109985,COC1C(C)OC1C#C,2.1441,77.73,-0.2504,0.0216,0.272,0.156161,35.249,-422.960876,-422.951085,-422.95014,-422.996018,9
109986,COC1C(C)OC1C#N,4.3645,72.57,-0.2745,0.0001,0.2746,0.145747,33.29,-439.06697,-439.05748,-439.056536,-439.102039,9
109987,COC1C(O)CC1C#C,1.0881,78.08,-0.2452,0.0488,0.294,0.157052,35.356,-422.964038,-422.954478,-422.953534,-422.998631,9
109988,COC1C(O)CC1C#N,3.6539,72.89,-0.2621,0.0286,0.2907,0.146836,33.238,-439.072566,-439.063354,-439.062409,-439.107069,9
109989,OCC1C(O)CC1C#C,2.37,76.84,-0.2534,0.0424,0.2958,0.158205,35.255,-422.97229,-422.963034,-422.96209,-423.00622,9
109990,OCC1C(O)CC1C#N,5.7997,72.25,-0.263,0.026,0.289,0.147624,33.5,-439.080703,-439.071609,-439.070665,-439.114699,9
109991,CC1CC(C=O)C1CO,3.9741,79.16,-0.2396,-0.013,0.2266,0.181186,35.773,-424.221681,-424.211953,-424.211009,-424.256509,9
109992,CC1CN(C=O)C1CO,5.1579,77.7,-0.2341,0.0316,0.2656,0.170007,34.93,-440.291598,-440.281694,-440.28075,-440.327318,9
109993,CC1OC(C=O)C1CO,4.154,71.51,-0.2412,-0.0288,0.2124,0.157019,34.223,-460.142389,-460.132776,-460.131831,-460.177541,9
109994,CCC1C(C)CC1C=O,2.8242,85.78,-0.2456,-0.025,0.2205,0.204079,37.394,-388.297519,-388.287298,-388.286354,-388.333275,9
109995,CCC1C(C)CN1C=O,4.3271,84.85,-0.2377,0.0257,0.2634,0.193404,36.215,-404.370879,-404.360824,-404.35988,-404.406424,9
109996,CCC1C(C)OC1C=O,3.3448,78.66,-0.2421,-0.0334,0.2087,0.180125,35.666,-424.221781,-424.211838,-424.210894,-424.257137,9
109997,CCC1C(O)CC1C=O,3.7733,79.37,-0.2393,-0.0159,0.2234,0.180624,36.127,-424.224413,-424.214475,-424.213531,-424.259821,9
109998,CCC1C(O)CN1C=O,3.9173,77.85,-0.2398,0.0222,0.2621,0.169689,35.061,-440.295005,-440.285159,-440.284215,-440.330385,9
109999,CN1CC(C=O)C1CO,3.2258,76.85,-0.2243,-0.0285,0.1958,0.168795,35.099,-440.257608,-440.247645,-440.246701,-440.293661,9
110000,COC1C(C)CC1C=O,2.4859,79.37,-0.2457,-0.0255,0.2202,0.180214,35.748,-424.216122,-424.206135,-424.205191,-424.251554,9
110001,COC1C(C)NC1C=O,2.8259,76.27,-0.23,-0.0266,0.2034,0.168588,35.24,-440.258564,-440.248615,-440.247671,-440.294104,9
110002,COC1C(C)OC1C=O,2.2776,72.16,-0.2469,-0.0353,0.2116,0.155999,34.251,-460.141355,-460.131584,-460.13064,-460.176652,9
110003,COC1C(O)CC1C=O,2.2417,72.92,-0.2436,-0.0234,0.2203,0.157165,34.175,-460.142498,-460.132936,-460.131992,-460.177797,9
110004,OCC1C(O)CC1C=O,4.3692,72.68,-0.2485,-0.0287,0.2199,0.157924,34.405,-460.148884,-460.139451,-460.138507,-460.183624,9
110005,OCC1C(O)CN1C=O,4.7153,70.73,-0.2367,0.0283,0.265,0.146166,33.853,-476.215871,-476.206111,-476.205166,-476.251597,9
110006,CC1=CCC(O)C1CO,0.9406,80.71,-0.2319,0.0273,0.2593,0.18187,36.271,-424.235913,-424.226304,-424.225359,-424.270039,9
110007,CC1CC=C(C)C1CO,1.3748,87.85,-0.2213,0.0358,0.2571,0.205412,37.643,-388.308467,-388.298521,-388.297577,-388.342919,9
110008,CCC1C(C)CC=C1C,0.2981,94.61,-0.2222,0.0352,0.2573,0.228929,38.787,-352.385604,-352.375565,-352.374621,-352.419924,9
110009,CCC1C(O)CC=C1C,1.5711,87.73,-0.2333,0.0257,0.259,0.205454,37.474,-388.314735,-388.30495,-388.304006,-388.348996,9
110010,COC1C(C)CC=C1C,0.9689,88.67,-0.2333,0.0268,0.2601,0.204596,37.435,-388.303857,-388.293695,-388.29275,-388.33901,9
110011,COC1C(O)CC=C1C,1.9544,81.23,-0.2382,0.0208,0.2591,0.181476,35.761,-424.233206,-424.223525,-424.222581,-424.267875,9
110012,COC1C(O)CN=C1N,3.4239,73.21,-0.2295,0.0227,0.2522,0.159783,34.346,-456.348816,-456.339563,-456.338619,-456.383,9
110013,CC1CCC(=O)C1CO,3.804,78.06,-0.2467,-0.0288,0.2179,0.182926,34.631,-424.263403,-424.254351,-424.253407,-424.297169,9
110014,CC1CNC(=O)C1CO,4.9931,74.77,-0.2501,0.0234,0.2734,0.17281,33.553,-440.336159,-440.327356,-440.326412,-440.369551,9
110015,CC1COC(=N)C1CO,3.9122,75.65,-0.2507,0.0184,0.2691,0.172497,33.2,-440.311019,-440.302323,-440.301379,-440.344323,9
110016,CC1COC(=O)C1CO,4.5281,70.58,-0.2635,0.0022,0.2657,0.160261,32.375,-460.211412,-460.202811,-460.201867,-460.244695,9
110017,CC1OCC(=O)C1CO,2.2732,70.75,-0.2547,-0.0377,0.2171,0.158702,33.172,-460.182364,-460.173502,-460.172558,-460.215998,9
110018,CCC1C(C)CCC1=O,2.7344,85.38,-0.2307,-0.0135,0.2172,0.205604,36.695,-388.337895,-388.328187,-388.327242,-388.372477,9
110019,CCC1C(C)CNC1=O,3.6338,82.18,-0.2347,0.0361,0.2709,0.195372,35.724,-404.409361,-404.399922,-404.398978,-404.4434,9
110020,CCC1C(C)COC1=N,3.0667,83.21,-0.254,0.0299,0.2838,0.194998,35.488,-404.382605,-404.373162,-404.372218,-404.416802,9
110021,CCC1C(C)COC1=O,4.2972,77.99,-0.2579,0.0139,0.2718,0.182853,34.539,-424.28512,-424.27578,-424.274836,-424.319403,9
110022,CCC1C(C)OCC1=O,1.9914,78.71,-0.2364,-0.0236,0.2128,0.181444,35.148,-424.258316,-424.248813,-424.247869,-424.292788,9
110023,CCC1C(O)CCC1=O,3.8383,78.45,-0.2319,-0.0107,0.2212,0.181848,35.418,-424.265818,-424.256366,-424.255422,-424.300282,9
110024,CCC1C(O)CNC1=O,4.8141,75.69,-0.2357,0.0363,0.2721,0.171435,34.659,-440.334115,-440.324803,-440.323859,-440.368213,9
110025,CCC1C(O)COC1=N,3.4553,76.32,-0.2577,0.0262,0.2838,0.171257,34.396,-440.305586,-440.296295,-440.295351,-440.339754,9
110026,CCC1C(O)COC1=O,4.9574,71.43,-0.2608,0.0147,0.2755,0.159058,33.248,-460.210511,-460.201496,-460.200552,-460.244379,9
110027,CCC1N(C)CCC1=O,2.3797,82.17,-0.2097,-0.0176,0.192,0.193786,35.799,-404.370229,-404.360603,-404.359659,-404.40494,9
110028,CCN1C(C)CCC1=O,3.6624,82.74,-0.2309,0.0369,0.2678,0.194935,35.543,-404.411325,-404.401728,-404.400784,-404.44598,9
110029,CCN1C(C)CNC1=O,3.8534,79.22,-0.2253,0.0634,0.2887,0.183883,34.9,-420.467801,-420.458327,-420.457383,-420.502365,9
110030,CCN1C(C)COC1=O,4.9023,75.3,-0.2412,0.0576,0.2988,0.171269,33.703,-440.346412,-440.336996,-440.336051,-440.381586,9
110031,CN1CCC(=O)C1CO,4.0532,75.74,-0.2377,-0.0218,0.2158,0.170766,33.792,-440.300949,-440.291898,-440.290953,-440.334877,9
110032,CNC1C(C)COC1=O,4.5926,75.13,-0.2337,0.0107,0.2445,0.171717,33.768,-440.320093,-440.310916,-440.309972,-440.354077,9
110033,CNC1C(O)COC1=N,2.714,73.34,-0.2449,0.0211,0.266,0.160722,32.698,-456.345675,-456.336957,-456.336013,-456.37917,9
110034,CNC1C(O)COC1=O,4.1685,68.32,-0.25,0.0049,0.2548,0.148522,31.775,-476.247981,-476.239383,-476.238439,-476.281458,9
110035,COC1C(C)CCC1=O,1.8291,79.23,-0.2247,-0.0231,0.2016,0.181517,35.186,-424.252896,-424.243306,-424.242362,-424.287425,9
110036,COC1C(C)CNC1=O,2.7984,76.08,-0.2266,0.0232,0.2498,0.171343,34.244,-440.323901,-440.314538,-440.313594,-440.358071,9
110037,COC1C(C)COC1=N,2.0829,76.98,-0.2512,0.0179,0.2692,0.171032,33.91,-440.29855,-440.289263,-440.288319,-440.332658,9
110038,COC1C(C)COC1=O,3.4836,71.82,-0.2472,0.0019,0.2491,0.158862,32.986,-460.198974,-460.189808,-460.188864,-460.233093,9
110039,COC1C(C)NCC1=O,2.3294,75.07,-0.2143,-0.0252,0.189,0.170213,34.538,-440.28855,-440.27912,-440.278176,-440.322924,9
110040,COC1C(C)OCC1=O,1.2619,71.74,-0.2301,-0.0317,0.1984,0.157363,33.649,-460.16909,-460.159785,-460.15884,-460.20336,9
110041,COC1C(O)CCC1=O,0.5021,71.69,-0.234,-0.0341,0.1999,0.158471,33.592,-460.178582,-460.169481,-460.168537,-460.212615,9
110042,COC1C(O)CNC1=O,1.3338,68.69,-0.2378,0.0116,0.2494,0.148236,32.613,-476.249825,-476.240931,-476.239987,-476.283601,9
110043,COC1C(O)COC1=N,0.7828,69.58,-0.2624,0.0054,0.2678,0.147945,32.257,-476.22362,-476.214844,-476.213899,-476.257256,9
110044,COC1C(O)COC1=O,2.2125,64.47,-0.2578,-0.0106,0.2472,0.135654,31.425,-496.123303,-496.114595,-496.11365,-496.157025,9
110045,OCC1C(O)CCC1=O,4.8867,71.1,-0.2462,-0.0249,0.2214,0.159199,33.435,-460.191301,-460.182459,-460.181515,-460.224931,9
110046,OCC1C(O)CNC1=O,6.1123,68.32,-0.2472,0.0239,0.2712,0.148917,32.516,-476.260665,-476.252013,-476.251069,-476.294001,9
110047,OCC1C(O)COC1=N,5.0168,69.2,-0.2477,0.0186,0.2663,0.148584,32.115,-476.235137,-476.226608,-476.225664,-476.268372,9
110048,OCC1C(O)COC1=O,5.5042,64.16,-0.2606,0.0025,0.2631,0.136332,31.297,-496.135644,-496.127204,-496.12626,-496.168877,9
110049,CC1CCC(C)C1CO,1.2579,88.19,-0.2596,0.0745,0.3341,0.229272,39.102,-389.506793,-389.496457,-389.495513,-389.541764,9
110050,CC1CCC(O)C1CO,2.9147,80.26,-0.2487,0.0476,0.2963,0.207184,36.704,-425.436309,-425.426947,-425.426002,-425.470332,9
110051,CC1COC(C)C1CO,1.8742,81.55,-0.2385,0.0732,0.3117,0.205426,37.419,-425.431519,-425.421463,-425.420519,-425.466337,9
110052,CC1OCC(O)C1CO,1.9904,73.45,-0.248,0.0522,0.3001,0.182743,35.534,-461.358749,-461.349266,-461.348322,-461.393247,9
110053,CCC1C(C)CCC1C,0.1231,94.66,-0.2863,0.0722,0.3585,0.253221,40.096,-353.583046,-353.57273,-353.571786,-353.617653,9
110054,CCC1C(C)CCC1O,1.5875,87.55,-0.2539,0.059,0.3129,0.229254,39.092,-389.511927,-389.501678,-389.500733,-389.546824,9
110055,CCC1C(C)COC1C,1.546,87.45,-0.2414,0.0695,0.3109,0.229255,38.574,-389.507168,-389.497059,-389.496115,-389.541753,9
110056,CCC1C(O)COC1C,1.2701,80.99,-0.245,0.069,0.314,0.205723,37.061,-425.437826,-425.428004,-425.42706,-425.47282,9
110057,CCC1C(O)CCC1O,2.9072,80.84,-0.2445,0.056,0.3004,0.206462,37.036,-425.445309,-425.435639,-425.434695,-425.479888,9
110058,COC1C(C)CCC1C,1.0718,88.2,-0.2433,0.0698,0.3131,0.229055,38.542,-389.502512,-389.492255,-389.491311,-389.537705,9
110059,COC1C(C)CCC1O,1.4964,81.41,-0.2445,0.0645,0.309,0.205862,36.952,-425.433047,-425.423222,-425.422278,-425.468163,9
110060,COC1C(C)COC1C,2.1384,82.05,-0.2331,0.0728,0.3059,0.20469,37.162,-425.428465,-425.418297,-425.417353,-425.463617,9
110061,COC1C(O)CCC1O,1.1656,74.0,-0.2511,0.0554,0.3065,0.182799,35.395,-461.359903,-461.350582,-461.349638,-461.394367,9
110062,COC1C(O)COC1C,2.8506,74.35,-0.2451,0.0622,0.3073,0.181707,35.399,-461.354181,-461.344468,-461.343523,-461.389265,9
110063,OCC1C(O)CCC1O,3.3146,73.28,-0.2451,0.0476,0.2927,0.183829,35.247,-461.367083,-461.357944,-461.357,-461.401015,9
110064,CC1(C)C(CO)C1C=O,3.2421,81.25,-0.246,-0.0215,0.2245,0.179572,38.044,-424.223151,-424.212657,-424.211713,-424.258647,9
110065,CC1(C)C(CO)N1C=O,4.4785,78.02,-0.2567,-0.004,0.2526,0.168212,36.842,-440.284682,-440.274401,-440.273457,-440.319999,9
110066,CC1(O)C(CO)C1C=O,3.0102,74.31,-0.2454,-0.028,0.2175,0.156124,36.681,-460.151577,-460.141506,-460.140562,-460.186313,9
110067,CCC1C(C=O)C1(C)C,3.5036,88.44,-0.2392,-0.0157,0.2235,0.2029,39.362,-388.302926,-388.292169,-388.291225,-388.338632,9
110068,CCC1C(C=O)C1(C)O,2.8061,81.54,-0.2402,-0.0182,0.222,0.179153,38.186,-424.22853,-424.218103,-424.217159,-424.263911,9
110069,CCC1N(C=O)C1(C)C,3.742,84.89,-0.2439,0.0102,0.2541,0.191526,38.334,-404.362101,-404.351573,-404.350629,-404.39718,9
110070,CCN1C(C=O)C1(C)C,1.7471,85.73,-0.2273,-0.0325,0.1948,0.190866,38.567,-404.340009,-404.329498,-404.328553,-404.375019,9
110071,COC1C(C=O)C1(C)C,3.0776,82.08,-0.2378,-0.0165,0.2213,0.178949,37.71,-424.218343,-424.207858,-424.206914,-424.253632,9
110072,COC1C(C=O)C1(C)O,2.0193,75.12,-0.2403,-0.0196,0.2207,0.155062,36.633,-460.142964,-460.132733,-460.131789,-460.178063,9
110073,CCC1C(C#C)N1C=O,3.7064,80.19,-0.2522,0.0009,0.2531,0.144773,34.562,-401.908419,-401.898741,-401.897796,-401.943262,9
110074,CCC1C(C#N)N1C=O,5.6403,74.85,-0.271,-0.0175,0.2535,0.134376,32.549,-418.012653,-418.003315,-418.00237,-418.047361,9
110075,CCC1C(C=O)C1C#C,3.0935,83.46,-0.2437,-0.0243,0.2195,0.156341,35.687,-385.858728,-385.84886,-385.847916,-385.893951,9
110076,CCC1C(C=O)C1C#N,4.2836,78.04,-0.2628,-0.0405,0.2223,0.146012,33.601,-401.964818,-401.955298,-401.954354,-401.999901,9
110077,CCN1C(C=O)C1C#C,2.6954,80.78,-0.2416,-0.0373,0.2043,0.144216,34.887,-401.88866,-401.878965,-401.878021,-401.923606,9
110078,CCN1C(C=O)C1C#N,3.0025,75.34,-0.2613,-0.0545,0.2068,0.133859,32.864,-417.992874,-417.983525,-417.982581,-418.027636,9
110079,CNC1C(C=O)C1C#N,4.9941,75.07,-0.2525,-0.0386,0.2139,0.134811,32.826,-418.001645,-417.992291,-417.991347,-418.036451,9
110080,COC1C(C=O)C1C#C,3.9775,76.79,-0.2419,-0.0232,0.2187,0.132378,33.992,-421.770375,-421.760816,-421.759872,-421.805141,9
110081,COC1C(C=O)C1C#N,4.9262,71.5,-0.2619,-0.0395,0.2224,0.121995,31.941,-437.876319,-437.867074,-437.86613,-437.911042,9
110082,NCC1C(C#N)N1C=N,4.2264,75.67,-0.2561,-0.0039,0.2522,0.136128,32.935,-414.155068,-414.145762,-414.144818,-414.189573,9
110083,OCC1C(C#C)N1C=O,3.9264,72.7,-0.2517,0.0038,0.2556,0.12201,32.551,-437.831428,-437.822459,-437.821515,-437.865143,9
110084,OCC1C(C#N)N1C=N,5.1731,72.04,-0.2562,-0.0033,0.2529,0.123564,32.086,-434.034031,-434.024913,-434.023968,-434.06832,9
110085,OCC1C(C#N)N1C=O,6.3619,67.76,-0.2689,-0.0186,0.2503,0.111115,31.176,-453.931264,-453.922242,-453.921298,-453.965618,9
110086,OCC1C(C=O)C1C#C,2.3688,76.25,-0.2511,-0.0314,0.2197,0.133298,34.114,-421.779575,-421.770116,-421.769172,-421.814418,9
110087,OCC1C(C=O)C1C#N,3.0847,70.89,-0.2693,-0.0471,0.2221,0.122778,32.174,-437.884724,-437.875535,-437.874591,-437.919591,9
110088,CCC1C(C=O)C1C=O,3.5407,79.22,-0.2537,-0.0418,0.2119,0.156568,34.536,-423.033934,-423.024136,-423.023192,-423.069479,9
110089,CCC1C(C=O)N1C=O,4.6045,75.31,-0.253,-0.0483,0.2047,0.145114,33.303,-439.086808,-439.077277,-439.076333,-439.1215,9
110090,CCN1C(C=O)C1C=O,2.8688,76.01,-0.2466,-0.0637,0.1829,0.144587,33.678,-439.06529,-439.055681,-439.054737,-439.100284,9
110091,COC1C(C=O)C1C=O,4.0358,72.61,-0.2515,-0.0422,0.2093,0.132479,32.885,-458.947744,-458.938195,-458.937251,-458.983016,9
110092,OCC1C(C=O)C1C=O,4.9088,72.5,-0.2444,-0.0317,0.2127,0.133219,33.242,-458.954357,-458.94473,-458.943786,-458.98997,9
110093,OCC1C(C=O)N1C=O,4.3932,67.92,-0.2525,-0.0539,0.1986,0.121657,32.037,-475.006031,-474.996683,-474.995739,-475.040693,9
110094,CC1(C)C(CO)C1CO,3.095,82.49,-0.2423,0.0603,0.3025,0.204642,39.489,-425.411029,-425.400591,-425.399646,-425.445673,9
110095,CC1(O)C(CO)C1CO,1.7766,75.28,-0.2443,0.0637,0.308,0.179674,39.372,-461.329956,-461.319084,-461.31814,-461.366076,9
110096,CCC1C(CC)C1(C)C,0.1123,97.22,-0.2488,0.0785,0.3272,0.249694,43.304,-353.56249,-353.55076,-353.549815,-353.599226,9
110097,CCC1C(CC)C1(C)O,1.3779,89.79,-0.2378,0.0754,0.3132,0.226058,42.123,-389.488546,-389.477136,-389.476192,-389.524937,9
110098,CCC1C(CO)C1(C)C,1.8924,89.85,-0.2505,0.0628,0.3133,0.226485,41.94,-389.484216,-389.472754,-389.47181,-389.521046,9
110099,CCC1C(CO)C1(C)O,1.1833,82.59,-0.2434,0.06,0.3034,0.202642,40.854,-425.409749,-425.398547,-425.397603,-425.446433,9
110100,CCC1C(OC)C1(C)C,0.904,90.69,-0.2324,0.0783,0.3107,0.225795,41.617,-389.477961,-389.466488,-389.465544,-389.514234,9
110101,CCC1C(OC)C1(C)O,1.8889,83.1,-0.2227,0.0724,0.2951,0.202305,40.351,-425.403232,-425.392137,-425.391193,-425.439233,9
110102,CCN1C(CO)C1(C)C,1.3908,86.91,-0.216,0.0721,0.2881,0.214442,41.217,-405.520912,-405.509608,-405.508664,-405.557295,9
110103,COC1C(CO)C1(C)C,1.6807,83.37,-0.2433,0.057,0.3004,0.202537,40.305,-425.399345,-425.388168,-425.387224,-425.435298,9
110104,COC1C(CO)C1(C)O,0.9614,76.08,-0.2359,0.0689,0.3048,0.179201,38.999,-461.325426,-461.314728,-461.313784,-461.36061,9
110105,COC1C(OC)C1(C)C,1.8912,84.62,-0.2183,0.0716,0.2899,0.201559,40.032,-425.388435,-425.377047,-425.376103,-425.425356,9
110106,COC1C(OC)C1(C)O,0.2386,76.5,-0.2296,0.0747,0.3043,0.17821,38.78,-461.314383,-461.303512,-461.302568,-461.349963,9
110107,CCC1C(C#C)N1CC,1.1102,89.36,-0.2208,0.0354,0.2561,0.191484,38.674,-367.155959,-367.145383,-367.144439,-367.191841,9
110108,CCC1C(C#N)N1CC,3.1394,84.09,-0.2447,0.0159,0.2606,0.181329,36.547,-383.262364,-383.252196,-383.251251,-383.297877,9
110109,CCC1C(CC)C1C#C,0.7473,92.35,-0.2373,0.0498,0.2871,0.203532,39.484,-351.122438,-351.111739,-351.110795,-351.158354,9
110110,CCC1C(CC)C1C#N,4.0227,86.93,-0.2784,0.0319,0.3103,0.193377,37.291,-367.23135,-367.221017,-367.220072,-367.267155,9
110111,CCC1C(CO)C1C#C,1.7122,84.94,-0.2476,0.04,0.2876,0.180513,37.918,-387.044355,-387.034039,-387.033094,-387.079941,9
110112,CCC1C(CO)C1C#N,3.7786,79.56,-0.2735,0.0227,0.2961,0.170169,35.875,-403.152147,-403.142125,-403.14118,-403.187761,9
110113,CCC1C(OC)C1C#C,1.0313,85.88,-0.2278,0.0484,0.2762,0.179592,37.787,-387.035496,-387.025114,-387.02417,-387.070871,9
110114,CCC1C(OC)C1C#N,4.0198,80.54,-0.258,0.03,0.288,0.169392,35.626,-403.144236,-403.134202,-403.133258,-403.179547,9
110115,CCN1C(CO)C1C#C,1.1463,82.48,-0.2267,0.0291,0.2558,0.168243,37.285,-403.075334,-403.065097,-403.064152,-403.110804,9
110116,CCN1C(CO)C1C#N,2.4156,76.64,-0.2489,0.0067,0.2556,0.157981,35.195,-419.181444,-419.171529,-419.170585,-419.217031,9
110117,CNC1C(CO)C1C#N,3.5019,76.54,-0.2312,0.0165,0.2477,0.158789,35.262,-419.186329,-419.176481,-419.175537,-419.22146,9
110118,CNC1C(NC)C1C#N,4.0574,81.5,-0.2078,0.0237,0.2315,0.170003,36.546,-399.298303,-399.287911,-399.286967,-399.335069,9
110119,CNC1C(OC)C1C#N,4.2099,77.66,-0.2251,0.0261,0.2512,0.15805,34.999,-419.177895,-419.167934,-419.16699,-419.213219,9
110120,COC1C(CO)C1C#C,2.5637,78.45,-0.2377,0.0379,0.2756,0.156603,36.185,-422.957514,-422.947527,-422.946583,-422.992539,9
110121,COC1C(CO)C1C#N,4.2013,73.11,-0.2659,0.0201,0.2861,0.14624,34.167,-439.065145,-439.055441,-439.054497,-439.100239,9
110122,COC1C(OC)C1C#C,1.5642,79.67,-0.222,0.0471,0.2692,0.155496,36.123,-422.94255,-422.93242,-422.931476,-422.977643,9
110123,COC1C(OC)C1C#N,4.1458,74.41,-0.2508,0.0289,0.2797,0.145206,34.021,-439.051117,-439.04131,-439.040366,-439.086199,9
110124,OCC1C(CO)C1C#C,0.9251,77.6,-0.2565,0.0316,0.2882,0.157333,36.506,-422.965712,-422.955698,-422.954754,-423.001125,9
110125,OCC1C(CO)C1C#N,2.7256,72.33,-0.2804,0.0148,0.2952,0.14681,34.563,-439.072557,-439.062795,-439.061851,-439.108068,9
110126,CCC1C(C=O)N1CC,1.4986,84.89,-0.2284,-0.0339,0.1945,0.191888,37.337,-404.334216,-404.323823,-404.322879,-404.369917,9
110127,CCC1C(CC)C1C=O,3.4698,87.97,-0.2405,-0.0158,0.2247,0.203731,38.305,-388.29865,-388.287996,-388.287052,-388.33502,9
110128,CCC1C(CC)N1C=O,3.7028,84.78,-0.2444,0.0102,0.2546,0.19254,37.114,-404.355502,-404.345145,-404.3442,-404.391069,9
110129,CCC1C(CO)C1C=O,3.0721,80.48,-0.2483,-0.0275,0.2208,0.180502,36.931,-424.219007,-424.208643,-424.207699,-424.255126,9
110130,CCC1C(CO)N1C=O,4.6654,77.34,-0.2541,-0.0068,0.2473,0.170168,34.81,-440.281735,-440.272157,-440.271212,-440.316267,9
110131,CCC1C(OC)C1C=O,3.0034,81.3,-0.2389,-0.0174,0.2215,0.179889,36.553,-424.21382,-424.203499,-424.202555,-424.249629,9
110132,CCN1C(CO)C1C=O,1.3134,78.17,-0.2304,-0.0394,0.1909,0.168546,36.083,-440.25304,-440.242947,-440.242002,-440.288097,9
110133,COC1C(CO)C1C=O,3.1785,74.02,-0.2467,-0.0288,0.2179,0.156538,35.253,-460.133914,-460.123827,-460.122883,-460.169673,9
110134,COC1C(OC)C1C=O,2.5785,75.01,-0.2391,-0.0186,0.2205,0.155692,34.935,-460.123132,-460.113031,-460.112087,-460.158746,9
110135,OCC1C(CO)C1C=O,4.8182,73.25,-0.2498,-0.0277,0.2222,0.157318,35.471,-460.140235,-460.130167,-460.129223,-460.175981,9
110136,OCC1C(CO)N1C=O,2.3861,70.92,-0.2655,-0.0149,0.2505,0.145764,34.394,-476.199569,-476.189653,-476.188709,-476.235449,9
110137,CCC1C(CC)C1CC,0.037,96.83,-0.2564,0.0787,0.3351,0.250819,42.089,-353.558585,-353.547054,-353.54611,-353.595859,9
110138,CCC1C(CC)C1CO,1.8143,89.31,-0.254,0.0679,0.3219,0.227662,40.742,-389.479932,-389.468703,-389.467759,-389.51678,9
110139,CCC1C(CC)C1OC,0.9875,90.45,-0.2336,0.076,0.3096,0.226886,40.384,-389.473898,-389.462634,-389.461689,-389.510783,9
110140,CCC1C(CO)C1CO,3.1039,82.17,-0.2435,0.06,0.3035,0.205632,38.343,-425.406924,-425.396634,-425.39569,-425.442118,9
110141,CCC1C(CO)C1OC,1.0625,83.34,-0.2352,0.0719,0.3071,0.203828,38.964,-425.396119,-425.385258,-425.384313,-425.432365,9
110142,CCC1C(CO)N1CC,2.6722,86.93,-0.2126,0.0661,0.2787,0.215537,39.939,-405.514325,-405.503296,-405.502351,-405.550807,9
110143,CCC1C(OC)C1OC,1.4812,83.78,-0.2262,0.0714,0.2975,0.202938,38.685,-425.384901,-425.373958,-425.373014,-425.421166,9
110144,CCN1C(CO)C1CO,1.0491,79.54,-0.2263,0.052,0.2782,0.191911,38.812,-441.434817,-441.423934,-441.42299,-441.471359,9
110145,COC1C(CO)C1CO,2.4826,75.49,-0.2548,0.0486,0.3034,0.180774,37.396,-461.317682,-461.307159,-461.306215,-461.353688,9
110146,COC1C(CO)C1OC,2.7316,76.4,-0.2351,0.0521,0.2872,0.179463,37.48,-461.306159,-461.295373,-461.294429,-461.342506,9
110147,COC1C(OC)C1OC,1.174,77.11,-0.2333,0.0657,0.299,0.17913,36.919,-461.293494,-461.282862,-461.281917,-461.329337,9
110148,OCC1C(CO)C1CO,4.021,74.96,-0.258,0.0601,0.3181,0.181188,37.997,-461.320884,-461.310179,-461.309235,-461.357443,9
110149,CCC1C(CC1=O)C#C,1.978,83.11,-0.2419,-0.0241,0.2178,0.156474,35.232,-385.872475,-385.862884,-385.861939,-385.907316,9
110150,CCC1C(CC1=O)C#N,2.2036,77.82,-0.2605,-0.0407,0.2198,0.146256,33.098,-401.9796,-401.970377,-401.969433,-402.014306,9
110151,CCC1C(NC1=O)C#C,3.123,79.83,-0.2477,0.0228,0.2705,0.145833,34.472,-401.941063,-401.931544,-401.930599,-401.975935,9
110152,CCC1C(OC1=N)C#C,2.2891,80.68,-0.2672,0.0087,0.2759,0.145907,33.872,-401.917509,-401.908249,-401.907304,-401.951941,9
110153,CCC1C(OC1=N)C#N,3.126,75.26,-0.2897,-0.0131,0.2766,0.135462,31.899,-418.020799,-418.011878,-418.010934,-418.055059,9
110154,CCC1C(OC1=O)C#C,3.894,75.44,-0.2711,0.0035,0.2746,0.13391,32.831,-421.821655,-421.812541,-421.811597,-421.85603,9
110155,CCC1C(OC1=O)C#N,4.0578,70.19,-0.2949,-0.0184,0.2765,0.123469,30.857,-437.924071,-437.915302,-437.914357,-437.958259,9
110156,CCN1C(CC1=O)C#C,3.3672,80.2,-0.248,0.0237,0.2717,0.145951,33.9,-401.940704,-401.931255,-401.930311,-401.975805,9
110157,CCN1C(CC1=O)C#N,3.019,75.09,-0.2678,0.0027,0.2706,0.13553,31.912,-418.045758,-418.036635,-418.035691,-418.080775,9
110158,CNC1C(CC1=O)C#N,1.567,74.71,-0.2398,-0.0433,0.1965,0.134941,32.402,-418.012589,-418.003482,-418.002538,-418.047097,9
110159,CNC1C(NC1=N)C#N,2.5689,76.62,-0.24,0.0037,0.2436,0.13643,32.607,-414.173206,-414.164152,-414.163208,-414.207364,9
110160,CNC1C(OC1=N)C#C,2.6718,77.66,-0.2365,0.0064,0.2429,0.13467,33.104,-417.949952,-417.940837,-417.939892,-417.984196,9
110161,CNC1C(OC1=N)C#N,2.8477,72.26,-0.2519,-0.0154,0.2365,0.124213,31.147,-434.052959,-434.044183,-434.043239,-434.087016,9
110162,CNC1C(OC1=O)C#C,4.3585,72.38,-0.2431,0.001,0.2441,0.122664,32.078,-437.853512,-437.844539,-437.843595,-437.887698,9
110163,CNC1C(OC1=O)C#N,4.0343,67.16,-0.2596,-0.0203,0.2393,0.112187,30.135,-453.955621,-453.946977,-453.946033,-453.989643,9
110164,COC1C(CC1=O)C#C,1.5298,76.56,-0.2324,-0.0334,0.199,0.132448,33.681,-421.782622,-421.773222,-421.77227800000003,-421.81734,9
110165,COC1C(CC1=O)C#N,2.0826,71.4,-0.25,-0.0501,0.1999,0.122217,31.561,-437.889208,-437.88018,-437.879236,-437.923757,9
110166,COC1C(NC1=N)C#C,1.7649,78.55,-0.2388,0.0243,0.2631,0.134041,33.801,-417.945218,-417.935893,-417.934948,-417.979566,9
110167,COC1C(NC1=N)C#N,2.9629,73.17,-0.2573,0.0044,0.2617,0.123668,31.779,-434.05058,-434.041599,-434.040655,-434.08478,9
110168,COC1C(NC1=O)C#C,2.3602,73.32,-0.2371,0.0166,0.2537,0.121873,32.847,-437.850778,-437.841494,-437.84055,-437.885411,9
110169,COC1C(OC1=N)C#C,1.6267,74.18,-0.2587,0.0058,0.2646,0.12185,32.303,-437.827297,-437.818238,-437.817294,-437.861626,9
110170,COC1C(OC1=N)C#N,2.8382,68.84,-0.2769,-0.0162,0.2608,0.111356,30.363,-453.929898,-453.921162,-453.920218,-453.964102,9
110171,COC1C(OC1=O)C#C,3.3848,68.96,-0.258,-0.008,0.2499,0.109818,31.288,-457.729929,-457.721,-457.720056,-457.764269,9
110172,COC1C(OC1=O)C#N,3.5766,63.81,-0.2784,-0.0281,0.2503,0.099317,29.358,-473.831638,-473.823029,-473.822085,-473.865865,9
110173,[NH3+]CC1C([N-]C1=O)C#N,2.5312,74.45,-0.2741,-0.0251,0.249,0.119624,38.061,-434.087199,-434.075415,-434.074471,-434.125851,9
110174,OCC1C(CC1=O)C#C,2.7354,75.84,-0.2549,-0.0367,0.2182,0.13362,33.384,-421.794625,-421.785555,-421.784611,-421.828846,9
110175,OCC1C(CC1=O)C#N,2.5119,70.66,-0.2725,-0.053,0.2195,0.123343,31.298,-437.900788,-437.892074,-437.89113,-437.934861,9
110176,OCC1C(NC1=O)C#C,3.9361,72.52,-0.2603,0.0152,0.2755,0.123064,32.528,-437.863042,-437.854119,-437.853175,-437.897071,9
110177,OCC1C(OC1=N)C#C,2.583,73.59,-0.2691,0.0001,0.2692,0.123094,31.949,-437.84021,-437.831511,-437.830567,-437.873959,9
110178,OCC1C(OC1=N)C#N,2.5138,68.25,-0.2858,-0.0217,0.2641,0.112588,30.027,-453.942327,-453.933948,-453.933004,-453.975936,9
110179,OCC1C(OC1=O)C#C,3.3919,68.3,-0.2801,-0.0063,0.2739,0.110886,31.128,-457.742349,-457.733692,-457.732748,-457.776218,9
110180,OCC1C(OC1=O)C#N,2.8522,63.15,-0.2995,-0.0268,0.2727,0.10034,29.239,-473.843683,-473.83533,-473.834386,-473.877438,9
110181,CCC1C(CC1=O)C=O,0.6518,78.62,-0.2537,-0.0328,0.2209,0.156407,34.023,-423.050745,-423.041171,-423.040227,-423.08611,9
110182,CCC1C(NC1=O)C=O,3.7567,74.16,-0.2537,-0.0396,0.214,0.145947,33.119,-439.119751,-439.110364,-439.109419,-439.154664,9
110183,CCC1C(OC1=N)C=O,3.4783,74.83,-0.263,-0.0404,0.2226,0.145843,32.622,-439.093405,-439.084186,-439.083241,-439.1282,9
110184,CCC1C(OC1=O)C=O,2.1948,69.96,-0.2739,-0.052,0.2219,0.133717,31.834,-458.999663,-458.990511,-458.989567,-459.034572,9
110185,CCC1N(CC1=O)C=O,2.6705,75.23,-0.2582,-0.0435,0.2147,0.145711,32.763,-439.114008,-439.104723,-439.103778,-439.148918,9
110186,CCN1C(CC1=O)C=O,1.3926,75.3,-0.2509,-0.0433,0.2076,0.145783,32.863,-439.118981,-439.109527,-439.108583,-439.154671,9
110187,CNC1C(OC1=N)C=O,0.5999,71.65,-0.2427,-0.0494,0.1933,0.134277,32.155,-455.127765,-455.118535,-455.117591,-455.162877,9
110188,CNC1C(OC1=O)C=O,2.4164,66.73,-0.2499,-0.0547,0.1952,0.122241,31.158,-475.0312,-475.0221,-475.021156,-475.06627,9
110189,COC1C(CC1=O)C=O,1.8346,71.69,-0.2376,-0.0361,0.2015,0.132533,32.332,-458.962077,-458.952723,-458.951779,-458.99724,9
110190,COC1C(NC1=N)C=O,2.0388,73.39,-0.2489,-0.0392,0.2097,0.133947,32.639,-455.123582,-455.114278,-455.113334,-455.158472,9
110191,COC1C(NC1=O)C=O,2.7114,67.94,-0.2438,-0.0422,0.2016,0.121852,31.621,-475.029688,-475.020447,-475.019503,-475.064625,9
110192,COC1C(OC1=N)C=O,1.3402,68.62,-0.2667,-0.0502,0.2165,0.121539,31.334,-475.004405,-474.99527,-474.994326,-475.03944,9
110193,OCC1C(CC1=O)C=O,1.6534,71.39,-0.2645,-0.0425,0.2221,0.133575,32.205,-458.972526,-458.963476,-458.962531,-459.007219,9
110194,OCC1C(NC1=O)C=O,3.5501,67.07,-0.267,-0.0453,0.2217,0.12288,31.42,-475.041654,-475.032688,-475.031744,-475.076207,9
110195,OCC1C(OC1=N)C=O,2.6302,67.83,-0.2696,-0.0467,0.2228,0.12292,30.761,-475.016112,-475.00741,-475.006466,-475.050336,9
110196,OCC1C(OC1=O)C=O,3.9792,62.82,-0.2787,-0.0527,0.226,0.110707,29.955,-494.91779,-494.90911,-494.908166,-494.952214,9
110197,OCC1N(CC1=O)C=O,2.1008,67.63,-0.2662,-0.0465,0.2197,0.122485,31.209,-475.035114,-475.02625,-475.025306,-475.069422,9
110198,CC12CC(C)(C1)C2CO,1.3784,87.16,-0.2609,0.074,0.3349,0.204608,37.559,-388.248387,-388.238596,-388.237652,-388.282605,9
110199,CC12CC(C)(O1)C2CO,1.3378,79.75,-0.2282,0.0727,0.3009,0.179906,36.668,-424.1713,-424.161596,-424.160652,-424.205358,9
110200,CC12CC(O)(C1)C2CO,3.087,79.09,-0.2508,0.0687,0.3194,0.181787,35.947,-424.177699,-424.168453,-424.167509,-424.211271,9
110201,CCC1C2(C)CC1(C)C2,0.1083,94.13,-0.2763,0.0863,0.3626,0.228085,38.841,-352.327825,-352.317848,-352.316903,-352.362076,9
110202,CCC1C2(C)CC1(C)O2,1.8001,86.64,-0.2252,0.0823,0.3075,0.203228,38.028,-388.248142,-388.238146,-388.237202,-388.282655,9
110203,CCC1C2(C)CC1(O)C2,1.2551,86.46,-0.2529,0.0811,0.334,0.204575,37.661,-388.254968,-388.245265,-388.244321,-388.289065,9
110204,CCC1C2(O)CC1(O)C2,2.3833,79.01,-0.2436,0.0698,0.3135,0.181153,36.427,-424.179337,-424.169956,-424.169011,-424.21311,9
110205,COC1C2(C)CC1(C)C2,0.9793,87.56,-0.2409,0.0867,0.3276,0.204154,37.207,-388.248094,-388.238291,-388.237347,-388.28228,9
110206,COC1C2(C)CC1(C)O2,1.609,80.27,-0.2299,0.0804,0.3103,0.179318,36.363,-424.167285,-424.15752,-424.156576,-424.201527,9
110207,COC1C2(C)CC1(O)C2,1.1657,79.92,-0.2428,0.078,0.3208,0.180784,35.962,-424.175353,-424.165885,-424.164941,-424.209151,9
110208,COC1C2(O)CC1(O)C2,1.2026,72.07,-0.2458,0.0681,0.3139,0.157286,34.731,-460.099246,-460.090105,-460.089161,-460.132805,9
110209,OCC1C2(O)CC1(O)C2,4.1869,71.52,-0.2519,0.0597,0.3116,0.158308,34.729,-460.10089,-460.091976,-460.091032,-460.134147,9
110210,CC12CCC1(C)C2CO,1.4798,87.02,-0.2339,0.0747,0.3086,0.204223,38.185,-388.266144,-388.255957,-388.255012,-388.300797,9
110211,CC12CCC1(O)C2CO,2.2907,79.4,-0.223,0.0588,0.2818,0.181788,35.974,-424.195748,-424.186399,-424.185455,-424.229363,9
110212,CC12COC1(C)C2CO,1.773,79.43,-0.2246,0.0702,0.2948,0.180194,36.717,-424.185048,-424.175056,-424.174112,-424.219676,9
110213,CC12OCC1(O)C2CO,2.191,72.27,-0.2189,0.0526,0.2715,0.157784,34.446,-460.111978,-460.102932,-460.101988,-460.145312,9
110214,CCC1C2(C)CCC12C,0.2201,93.71,-0.2309,0.0842,0.3151,0.227809,39.396,-352.347195,-352.336852,-352.335908,-352.38197,9
110215,CCC1C2(C)CCC12O,1.1758,86.38,-0.233,0.0723,0.3053,0.204211,38.267,-388.270692,-388.260585,-388.25964,-388.305285,9
110216,CCC1C2(C)COC12C,1.6449,86.62,-0.2228,0.0832,0.306,0.203763,37.888,-388.266898,-388.256734,-388.255789,-388.301695,9
110217,CCC1C2(O)COC12C,1.9923,79.16,-0.2234,0.0661,0.2895,0.180089,36.737,-424.188499,-424.178627,-424.177683,-424.22297,9
110218,CCC1C2(O)CCC12O,1.2072,78.94,-0.2227,0.0654,0.288,0.180558,37.051,-424.193055,-424.183252,-424.182308,-424.227433,9
110219,COC1C2(C)CCC12C,1.13,86.94,-0.2275,0.0845,0.312,0.203852,37.801,-388.263688,-388.253556,-388.252612,-388.298127,9
110220,COC1C2(C)CCC12O,1.545,79.6,-0.2288,0.0687,0.2975,0.180029,36.75,-424.186442,-424.176449,-424.175504,-424.221001,9
110221,COC1C2(C)COC12C,1.6338,79.66,-0.2177,0.0766,0.2943,0.179758,36.27,-424.180128,-424.170166,-424.169222,-424.214714,9
110222,COC1C2(O)CCC12O,2.4836,72.18,-0.2292,0.0646,0.2938,0.156297,35.666,-460.106744,-460.096974,-460.09603,-460.141066,9
110223,COC1C2(O)COC12C,2.8846,72.64,-0.2275,0.0599,0.2874,0.155915,35.172,-460.098931,-460.089213,-460.088268,-460.133319,9
110224,OCC1C2(O)CCC12O,1.2724,71.64,-0.224,0.066,0.2899,0.157159,35.833,-460.111988,-460.102356,-460.101412,-460.146287,9
110225,CC12CC(=O)C1C2CO,3.1153,76.72,-0.2426,-0.0139,0.2286,0.15786,34.005,-423.015714,-423.006642,-423.005697,-423.049702,9
110226,CC12CC(=O)N1C2CO,3.9926,72.29,-0.2501,-0.0158,0.2342,0.1461,33.189,-439.06537,-439.056415,-439.055471,-439.099249,9
110227,CC12NC(=O)C1C2CO,3.5478,72.55,-0.245,0.0034,0.2484,0.146977,33.097,-439.07667,-439.067817,-439.066872,-439.110463,9
110228,CC12OC(=N)C1C2CO,2.8434,73.99,-0.2558,0.0138,0.2695,0.146506,33.096,-439.05669,-439.047794,-439.04685,-439.090651,9
110229,CC12OC(=O)C1C2CO,3.8078,68.81,-0.2647,-0.0039,0.2608,0.134413,32.136,-458.959854,-458.95111,-458.950166,-458.993606,9
110230,CCC1C2C(=N)OC12C,2.979,81.45,-0.254,0.0226,0.2766,0.169747,34.487,-403.136057,-403.126863,-403.125919,-403.170157,9
110231,CCC1C2C(=O)CC12C,3.4826,84.1,-0.2352,-0.0055,0.2297,0.181115,35.37,-387.095187,-387.085816,-387.084872,-387.129421,9
110232,CCC1C2C(=O)CC12O,2.4255,76.94,-0.2376,-0.0086,0.229,0.157481,34.145,-423.017638,-423.008616,-423.007672,-423.051581,9
110233,CCC1C2C(=O)NC12C,3.9231,79.96,-0.2399,0.012,0.2519,0.17011,34.544,-403.156231,-403.147045,-403.1461,-403.190291,9
110234,CCC1C2C(=O)OC12C,4.3562,76.16,-0.2682,0.0048,0.273,0.157707,33.473,-423.039913,-423.030883,-423.029939,-423.073902,9
110235,CCC1N2C(=O)CC12C,4.0528,79.6,-0.24,-0.0058,0.2342,0.16931,34.637,-403.145403,-403.136107,-403.135163,-403.1796,9
110236,CCN1C2C(=O)CC12C,2.6695,80.96,-0.2266,-0.0175,0.2092,0.168867,34.693,-403.128982,-403.119695,-403.118751,-403.163359,9
110237,COC1C2C(=N)OC12C,2.9145,74.94,-0.2527,0.0203,0.2729,0.145685,32.846,-439.047195,-439.038242,-439.037297,-439.080977,9
110238,COC1C2C(=O)CC12C,3.3301,77.5,-0.2352,-0.0049,0.2303,0.157056,33.774,-423.011615,-423.002451,-423.001507,-423.045648,9
110239,COC1C2C(=O)CC12O,3.5177,69.79,-0.2404,-0.0105,0.23,0.133097,32.79,-458.931756,-458.922743,-458.921799,-458.965742,9
110240,COC1C2C(=O)NC12C,3.7194,73.3,-0.2433,0.0094,0.2527,0.1462,32.862,-439.071031,-439.062104,-439.06116,-439.104723,9
110241,COC1C2C(=O)OC12C,4.6309,69.8,-0.2669,0.0028,0.2697,0.133619,31.843,-458.950848,-458.942056,-458.941112,-458.984561,9
110242,OCC1C2C(=O)CC12O,3.1405,69.66,-0.2418,-0.0156,0.2262,0.134029,32.945,-458.936499,-458.927661,-458.926717,-458.970311,9
110243,CC1C2C(CO)C1C2=O,3.1112,76.72,-0.2395,0.0108,0.2502,0.158286,33.423,-422.972106,-422.963022,-422.962078,-423.006892,9
110244,CCC1C2C(C)C1C2=O,3.3016,83.93,-0.2339,0.0155,0.2495,0.181696,34.712,-387.051552,-387.04221,-387.041266,-387.08638,9
110245,CCC1C2C(O)C1C2=O,2.8681,76.53,-0.2373,0.0042,0.2414,0.158314,33.358,-422.98221,-422.973416,-422.972472,-423.015766,9
110246,CCC1C2N(C)C1C2=O,2.1951,81.33,-0.2432,0.0043,0.2475,0.169538,33.921,-403.092704,-403.083647,-403.082703,-403.126534,9
110247,CCN1C2C(C)C1C2=O,2.1635,81.27,-0.2428,0.005,0.2478,0.1695,33.98,-403.095501,-403.086465,-403.085521,-403.129279,9
110248,CCN1C2C(O)C1C2=O,1.951,73.52,-0.2451,-0.0106,0.2346,0.14643,32.199,-439.022171,-439.013708,-439.012764,-439.055405,9
110249,CN1C2C(CO)C1C2=O,1.9535,73.98,-0.2461,-0.0019,0.2442,0.146259,32.636,-439.012646,-439.003839,-439.002895,-439.046286,9
110250,COC1C2C(C)C1C2=O,2.885,77.03,-0.237,0.0044,0.2415,0.157928,32.952,-422.973912,-422.965083,-422.964138,-423.007399,9
110251,COC1C2C(O)C1C2=O,3.364,69.18,-0.2382,-0.0084,0.2298,0.134998,31.082,-458.905111,-458.896917,-458.895972,-458.937949,9
110252,COC1C2N(C)C1C2=O,2.0889,74.61,-0.2439,-0.0023,0.2415,0.14542,32.321,-439.002909,-438.994092,-438.993148,-439.036524,9
110253,OCC1C2C(O)C1C2=O,4.0965,69.2,-0.2381,0.0032,0.2413,0.134593,32.086,-458.901719,-458.893061,-458.892117,-458.936241,9
110254,CC1C2C(C)C1C2CO,1.2931,87.39,-0.2595,0.0774,0.3369,0.205167,36.925,-388.223192,-388.21323,-388.212286,-388.258735,9
110255,CC1C2C(O)C1C2CO,1.4413,79.78,-0.2528,0.0743,0.3271,0.181941,35.643,-424.157445,-424.148098,-424.147154,-424.191421,9
110256,CCC1C2C(C)C1C2C,0.0183,94.54,-0.2799,0.1002,0.3801,0.228624,38.237,-352.303767,-352.293696,-352.292752,-352.339458,9
110257,CCC1C2C(C)C1C2O,1.6911,86.59,-0.2475,0.0763,0.3238,0.204933,37.106,-388.231576,-388.221739,-388.220794,-388.267036,9
110258,CCC1C2C(O)C1C2O,1.49,79.15,-0.2471,0.0699,0.3171,0.181556,35.773,-424.163066,-424.153737,-424.152793,-424.197035,9
110259,CCC1C2C(O)C1N2C,1.9184,84.52,-0.2123,0.0698,0.2822,0.192752,36.551,-404.261619,-404.251919,-404.250975,-404.296124,9
110260,CCN1C2C(C)C1C2O,1.9486,84.49,-0.1978,0.073,0.2708,0.19259,36.534,-404.265953,-404.256401,-404.255457,-404.300189,9
110261,CCN1C2C(O)C1C2O,2.4793,76.54,-0.2166,0.0659,0.2824,0.16987,34.421,-440.196549,-440.187677,-440.186733,-440.230028,9
110262,CN1C2C(O)C1C2CO,3.3578,76.58,-0.2244,0.0705,0.2948,0.169914,34.32,-440.184128,-440.175082,-440.174138,-440.218925,9
110263,COC1C2C(C)C1C2C,1.151,87.67,-0.2427,0.0963,0.339,0.204891,36.526,-388.228838,-388.219182,-388.218237,-388.263044,9
110264,COC1C2C(C)C1C2O,1.9706,80.04,-0.2401,0.078,0.318,0.181498,35.168,-424.157093,-424.147812,-424.146867,-424.190899,9
110265,COC1C2C(C)C1N2C,0.842,84.82,-0.2125,0.0874,0.2999,0.192517,35.967,-404.253175,-404.243572,-404.242628,-404.287373,9
110266,COC1C2C(O)C1C2O,2.743,72.04,-0.2404,0.0722,0.3126,0.158773,33.172,-460.090093,-460.081499,-460.080554,-460.123152,9
110267,COC1C2C(O)C1N2C,1.7289,76.81,-0.2178,0.0733,0.2911,0.169917,33.947,-440.187347,-440.178415,-440.17747,-440.220831,9
110268,OCC1C2C(O)C1C2O,2.527,71.84,-0.248,0.069,0.317,0.158082,34.406,-460.083713,-460.074644,-460.0737,-460.117975,9
110269,CC1C2C(CO)C(=O)N12,3.6835,71.46,-0.2488,-0.0204,0.2284,0.14714,32.296,-439.058227,-439.049522,-439.048578,-439.091738,9
110270,CC1C2C1C(=O)C2CO,4.095,76.34,-0.2464,-0.0195,0.2268,0.158909,32.945,-423.015227,-423.006522,-423.005578,-423.048576,9
110271,CC1C2N1C(CO)C2=O,3.7989,72.75,-0.2424,-0.0274,0.215,0.146693,32.397,-439.050918,-439.042224,-439.04128,-439.084326,9
110272,CCC1C2C(C)C2C1=O,3.1226,83.27,-0.2335,-0.0092,0.2243,0.181553,34.9,-387.087776,-387.078452,-387.077508,-387.122137,9
110273,CCC1C2C(C)N2C1=O,3.7824,78.78,-0.2396,-0.0086,0.231,0.170182,33.953,-403.136951,-403.127831,-403.126887,-403.17088,9
110274,CCC1C2C(N2C)C1=O,2.2922,80.16,-0.2259,-0.0207,0.2052,0.169567,34.068,-403.119765,-403.110558,-403.109614,-403.153807,9
110275,CCC1C2C(O)C2C1=O,2.8394,76.02,-0.2354,-0.0109,0.2245,0.158057,33.566,-423.014988,-423.00603,-423.005085,-423.048728,9
110276,CCC1N2C(C)C2C1=O,2.1891,79.77,-0.2354,-0.0225,0.2129,0.169866,34.049,-403.122864,-403.113737,-403.112793,-403.156953,9
110277,CCN1C2C(C)C2C1=O,3.7465,80.13,-0.2264,0.0208,0.2472,0.170296,33.981,-403.146245,-403.137052,-403.136108,-403.180482,9
110278,CCN1C2C(O)C2C1=O,3.0348,72.89,-0.232,0.0147,0.2467,0.146683,32.661,-439.071108,-439.062151,-439.061207,-439.105442,9
110279,CN1C2C1C(=O)C2CO,2.72,72.83,-0.2383,-0.0319,0.2064,0.146783,32.186,-439.042759,-439.034105,-439.03316,-439.076156,9
110280,COC1C2C(C)C2C1=O,2.3032,76.76,-0.2235,-0.0167,0.2068,0.157692,33.26,-423.004352,-422.995268,-422.994324,-423.038291,9
110281,COC1C2C(C)N2C1=N,3.3045,77.27,-0.2348,0.0021,0.2369,0.158244,33.259,-419.149598,-419.140485,-419.139541,-419.183704,9
110282,COC1C2C(C)N2C1=O,2.9526,72.37,-0.2347,-0.0166,0.2181,0.146073,32.408,-439.051259,-439.042301,-439.041357,-439.085057,9
110283,COC1C2C(N2C)C1=O,1.9854,73.89,-0.2211,-0.0264,0.1947,0.145548,32.531,-439.029541,-439.020523,-439.019579,-439.063464,9
110284,COC1C2C(O)C2C1=O,2.9107,69.34,-0.2331,-0.0224,0.2108,0.134648,31.461,-458.931553,-458.923082,-458.922138,-458.964798,9
110285,OCC1C2C(O)C2C1=O,4.111,68.67,-0.245,-0.0221,0.2229,0.135069,31.93,-458.937093,-458.928562,-458.927618,-458.970397,9
110286,CC1C2C(C)C(CO)N12,2.7218,81.61,-0.23,0.0613,0.2913,0.193869,36.442,-404.290408,-404.280683,-404.279739,-404.32493,9
110287,CC1C2C(C1CO)N2C,1.5183,82.63,-0.2278,0.0707,0.2985,0.193288,36.336,-404.291567,-404.281939,-404.280995,-404.325666,9
110288,CC1C2C(CO)C(C)N12,2.6367,82.03,-0.2189,0.0678,0.2867,0.193395,36.721,-404.290323,-404.280449,-404.279505,-404.324971,9
110289,CC1C2C(O)C(CO)N12,3.4708,74.62,-0.2372,0.0463,0.2835,0.170422,35.08,-440.219219,-440.209885,-440.208941,-440.253198,9
110290,CC1C2C(O)C2C1CO,1.3923,78.07,-0.2452,0.0704,0.3156,0.182092,35.883,-424.183299,-424.173906,-424.172961,-424.216977,9
110291,CC1C2C1C(CO)C2C,1.3682,86.03,-0.2443,0.0772,0.3215,0.20506,37.31,-388.257762,-388.247924,-388.246979,-388.292143,9
110292,CC1C2C1C(CO)C2O,2.0465,78.71,-0.2382,0.0617,0.2999,0.182554,35.196,-424.187697,-424.178645,-424.177701,-424.221028,9
110293,CCC1C(O)C2C(C)N12,1.7992,81.92,-0.2231,0.0591,0.2822,0.193767,36.399,-404.298555,-404.28898,-404.288036,-404.332641,9
110294,CCC1C2C(C)C2C1C,0.199,92.76,-0.2445,0.0784,0.3229,0.228524,38.778,-352.330859,-352.320672,-352.319728,-352.36564,9
110295,CCC1C2C(C)C2C1O,1.3396,85.56,-0.2449,0.0686,0.3135,0.205493,37.163,-388.261287,-388.251578,-388.250634,-388.295524,9
110296,CCC1C2C(C1O)N2C,0.9625,82.37,-0.2265,0.0597,0.2862,0.193194,36.401,-404.295363,-404.285788,-404.284844,-404.329376,9
110297,CCC1C2C(O)C2C1C,1.3323,85.23,-0.2424,0.068,0.3103,0.205331,37.199,-388.26155,-388.251867,-388.250923,-388.295633,9
110298,CCC1C2C(O)C2C1O,2.6407,77.67,-0.235,0.0464,0.2814,0.182153,35.474,-424.192955,-424.183802,-424.182858,-424.226514,9
110299,CN1C2C1C(CO)C2O,2.4967,75.3,-0.2312,0.0568,0.288,0.170661,34.294,-440.219572,-440.210653,-440.209709,-440.252806,9
110300,COC1C2C(C)C2C1C,1.1012,86.23,-0.2417,0.0772,0.3189,0.204951,36.874,-388.252368,-388.242569,-388.241625,-388.286591,9
110301,COC1C2C(C)C2C1O,0.9745,78.75,-0.2346,0.0724,0.307,0.18173,35.471,-424.182485,-424.173046,-424.172102,-424.216348,9
110302,COC1C2C(C)N2C1C,1.7185,82.49,-0.2234,0.0717,0.2951,0.193124,36.137,-404.290178,-404.280486,-404.279541,-404.324329,9
110303,COC1C2C(C1C)N2C,1.8378,83.1,-0.2249,0.0751,0.3,0.192614,36.072,-404.285547,-404.27586,-404.274916,-404.319768,9
110304,COC1C2C(C1O)N2C,1.8491,75.68,-0.2249,0.0694,0.2943,0.16967,34.381,-440.212379,-440.203217,-440.202273,-440.246037,9
110305,COC1C2C(O)C2C1C,2.6401,78.35,-0.2353,0.0721,0.3074,0.182005,35.075,-424.183386,-424.174204,-424.17326,-424.216862,9
110306,COC1C2C(O)C2C1O,2.4389,70.5,-0.2396,0.0755,0.3151,0.158664,33.287,-460.111163,-460.102285,-460.101341,-460.145047,9
110307,OCC1C2C(O)C2C1O,2.1841,70.2,-0.2369,0.0524,0.2892,0.16034,32.839,-460.118561,-460.110324,-460.10938,-460.150938,9
110308,CC12CC(O)C1C2CO,3.4375,78.77,-0.2356,0.0617,0.2973,0.182232,35.7,-424.194531,-424.185313,-424.184369,-424.22793,9
110309,CC1CC2(C)C(CO)C12,1.0825,86.73,-0.2393,0.0764,0.3157,0.204606,37.82,-388.260763,-388.250732,-388.249788,-388.29545,9
110310,CC1CC2(C)C(CO)N12,0.2369,82.67,-0.2228,0.0706,0.2934,0.193097,37.065,-404.300259,-404.290445,-404.2895,-404.334527,9
110311,CC1CC2(O)C(CO)C12,0.7749,78.77,-0.2237,0.0655,0.2892,0.181166,36.689,-424.183755,-424.174022,-424.173078,-424.218075,9
110312,CC1OC2(C)C(CO)C12,2.8592,79.44,-0.2298,0.0738,0.3037,0.180656,36.327,-424.185212,-424.175504,-424.17456,-424.219475,9
110313,CCC1C2C(C)CC12C,0.2238,93.6,-0.2368,0.0854,0.3222,0.228135,39.076,-352.340786,-352.33056,-352.329616,-352.37555,9
110314,CCC1C2C(C)CC12O,1.2179,86.01,-0.2407,0.072,0.3128,0.204435,38.012,-388.263387,-388.253401,-388.252457,-388.297945,9
110315,CCC1C2C(C)OC12C,1.3942,86.56,-0.2259,0.0841,0.31,0.204074,37.592,-388.265215,-388.255307,-388.254363,-388.299458,9
110316,CCC1C2C(O)CC12C,1.5613,86.53,-0.2418,0.0722,0.314,0.204869,37.667,-388.269331,-388.259494,-388.25855,-388.303563,9
110317,CCC1C2C(O)CC12O,1.4811,78.79,-0.2416,0.0685,0.3101,0.181112,36.602,-424.191611,-424.182014,-424.181069,-424.225635,9
110318,CCC1C2N(C)CC12O,2.0253,83.06,-0.1958,0.0727,0.2685,0.192578,37.095,-404.293441,-404.283608,-404.282663,-404.327705,9
110319,CCN1C2C(O)CC12C,2.1556,83.26,-0.2254,0.0698,0.2952,0.192546,37.048,-404.306304,-404.296535,-404.295591,-404.340635,9
110320,CN1CC2(O)C(CO)C12,1.5334,76.11,-0.2016,0.0659,0.2675,0.169187,35.768,-440.214143,-440.204519,-440.203575,-440.24852,9
110321,COC1C2C(C)CC12C,0.9962,86.88,-0.2342,0.0823,0.3165,0.204348,37.326,-388.258855,-388.24896,-388.248015,-388.293061,9
110322,COC1C2C(C)CC12O,1.7208,79.05,-0.2311,0.0677,0.2988,0.180548,36.269,-424.181205,-424.171496,-424.170552,-424.215376,9
110323,COC1C2C(C)OC12C,2.4232,79.88,-0.2272,0.0789,0.3061,0.179915,35.968,-424.178724,-424.169013,-424.168069,-424.212909,9
110324,COC1C2C(O)CC12C,2.0401,79.08,-0.2466,0.0753,0.3219,0.181466,35.555,-424.188801,-424.179423,-424.178479,-424.222619,9
110325,COC1C2C(O)CC12O,2.1874,71.43,-0.2449,0.0716,0.3166,0.15764,34.503,-460.110431,-460.101273,-460.100328,-460.144084,9
110326,COC1C2N(C)CC12O,1.9733,76.21,-0.1951,0.0711,0.2663,0.1686,35.428,-440.210055,-440.200446,-440.199502,-440.244122,9
110327,OCC1C2C(O)CC12O,0.4483,71.59,-0.2428,0.0652,0.308,0.157732,35.27,-460.112385,-460.103003,-460.102059,-460.146614,9
110328,CC1C2C(CO)C2C1=O,2.704,75.94,-0.2408,-0.0172,0.2237,0.158223,33.602,-423.00909,-423.000016,-422.999071,-423.043155,9
110329,CC1C2C(CO)N2C1=O,3.6362,71.55,-0.2498,-0.0177,0.2321,0.146696,32.636,-439.057491,-439.048564,-439.047619,-439.091535,9
110330,CC1N2C(CO)C2C1=O,2.4901,72.68,-0.2414,-0.0262,0.2151,0.146367,32.828,-439.043469,-439.034561,-439.033617,-439.07707,9
110331,CCC1C2C(C)C(=O)N12,3.8949,78.85,-0.2399,-0.0071,0.2328,0.170038,34.05,-403.136791,-403.127595,-403.126651,-403.170829,9
110332,CCC1C2C(O)C(=N)N12,3.0199,76.21,-0.2421,-0.0014,0.2407,0.159022,33.466,-419.15992,-419.151007,-419.150062,-419.193601,9
110333,CCC1C2C(O)C(=O)N12,2.5924,71.62,-0.2399,-0.0175,0.2224,0.146425,32.791,-439.060461,-439.05154,-439.050596,-439.094196,9
110334,CCC1C2C1C(=O)C2C,3.1797,83.57,-0.2338,-0.0078,0.2259,0.181469,34.951,-387.091157,-387.081785,-387.08084,-387.125588,9
110335,CCC1C2C1C(=O)C2O,2.7971,76.34,-0.2402,-0.0171,0.2231,0.157866,33.702,-423.01181,-423.002664,-423.001719,-423.046278,9
110336,CCC1C2C1C(=O)N2C,3.6254,79.89,-0.2311,0.0168,0.2479,0.170317,33.856,-403.146046,-403.136785,-403.13584,-403.180413,9
110337,CCC1C2N1C(C)C2=O,2.4355,80.22,-0.2381,-0.022,0.216,0.169696,34.148,-403.128764,-403.119588,-403.118644,-403.162802,9
110338,CCN1C2C1C(=O)C2C,2.3531,80.4,-0.2253,-0.0199,0.2053,0.169401,34.158,-403.122573,-403.113325,-403.112381,-403.156911,9
110339,CCN1C2C1C(=O)C2O,1.7829,73.23,-0.233,-0.0289,0.2041,0.145742,32.955,-439.042406,-439.033367,-439.032423,-439.076724,9
110340,CN1C2C(CO)C2C1=O,3.2547,72.57,-0.2376,0.0083,0.2459,0.147055,32.481,-439.066587,-439.057607,-439.056663,-439.100787,9
110341,COC1C2C1C(=O)C2C,2.9782,76.81,-0.2341,-0.0073,0.2268,0.157511,33.256,-423.007423,-422.99832,-422.997375,-423.041567,9
110342,COC1C2C1C(=O)C2O,2.938,69.58,-0.2397,-0.0165,0.2232,0.133897,32.026,-458.927775,-458.918887,-458.917943,-458.961925,9
110343,COC1C2C1C(=O)N2C,3.3106,72.97,-0.2344,0.0132,0.2476,0.146477,32.092,-439.061265,-439.052334,-439.05139,-439.095192,9
110344,OCC1C2C(O)C(=N)N12,5.0076,69.14,-0.2547,-0.0116,0.2432,0.135828,31.87,-455.08114,-455.072612,-455.071668,-455.114385,9
110345,OCC1C2C(O)C(=O)N12,3.1058,64.41,-0.2488,-0.0274,0.2214,0.123098,31.389,-474.980702,-474.972057,-474.971113,-475.014447,9
110346,OCC1C2C1C(=O)C2O,1.4585,69.08,-0.2462,-0.0253,0.2209,0.13458,32.349,-458.931947,-458.923108,-458.922164,-458.966024,9
110347,CC1C(O)C2C(CO)N12,3.3728,74.52,-0.2292,0.0483,0.2774,0.170568,34.796,-440.221065,-440.211777,-440.210833,-440.25511,9
110348,CC1C2C(CO)C2C1C,2.0249,85.28,-0.2476,0.0708,0.3184,0.205448,37.356,-388.253598,-388.243737,-388.242793,-388.288006,9
110349,CC1C2C(CO)C2C1O,3.4066,78.14,-0.2395,0.0578,0.2973,0.182499,35.491,-424.186152,-424.176828,-424.175884,-424.219984,9
110350,CC1C2C(CO)N2C1C,2.3272,81.65,-0.2294,0.0698,0.2992,0.193639,36.66,-404.290915,-404.281115,-404.280171,-404.325256,9
110351,CCC1C2C(O)C(C)N12,1.9015,82.0,-0.2228,0.0594,0.2822,0.19343,36.612,-404.298675,-404.289004,-404.28806,-404.332684,9
110352,CCC1C2C1C(C)C2C,0.0943,93.13,-0.2428,0.0869,0.3297,0.22865,38.455,-352.337604,-352.327627,-352.326683,-352.372215,9
110353,CCC1C2C1C(O)C2C,1.5656,85.86,-0.2418,0.0707,0.3125,0.20505,37.273,-388.263222,-388.253464,-388.25252,-388.297688,9
110354,CCC1C2C1C(O)C2O,1.4256,78.54,-0.2434,0.0612,0.3046,0.18208,35.424,-424.19057,-424.181328,-424.180384,-424.224558,9
110355,CCN1C2C1C(O)C2C,1.0374,82.65,-0.2255,0.0625,0.288,0.192998,36.513,-404.298196,-404.288539,-404.287595,-404.332577,9
110356,CCN1C2C1C(O)C2O,1.8643,75.36,-0.2262,0.0535,0.2798,0.169998,34.672,-440.224616,-440.215473,-440.214528,-440.258548,9
110357,COC1C2C1C(C)C2C,1.0239,86.19,-0.2368,0.0862,0.3231,0.204652,36.765,-388.254142,-388.244409,-388.243465,-388.288514,9
110358,COC1C2C1C(O)C2C,1.6588,78.98,-0.2361,0.0693,0.3054,0.181143,35.521,-424.17948,-424.170013,-424.169069,-424.213657,9
110359,COC1C2C1C(O)C2O,0.9526,71.69,-0.2381,0.0615,0.2996,0.158125,33.719,-460.107093,-460.098112,-460.097167,-460.14083,9
110360,OCC1C2C1C(O)C2O,2.4907,71.6,-0.2446,0.0605,0.305,0.15861,34.137,-460.109566,-460.100523,-460.099579,-460.143597,9
110361,CCC1C2C1C1CC2C1,0.0833,89.61,-0.245,0.0991,0.3441,0.20838,32.675,-351.122854,-351.114885,-351.113941,-351.155356,9
110362,CCC1C2C1C1CC2O1,1.6286,82.14,-0.2486,0.0889,0.3375,0.18406,31.338,-387.047542,-387.039755,-387.038811,-387.079905,9
110363,CCC1C2C3CC(C3)N12,1.4552,86.25,-0.2168,0.09,0.3069,0.196989,31.716,-367.148793,-367.141036,-367.140092,-367.181199,9
110364,CCN1C2C1C1CC2C1,1.046,86.93,-0.2125,0.0952,0.3077,0.196256,31.91,-367.160346,-367.152555,-367.151611,-367.192579,9
110365,CCN1C2C1C1CC2O1,2.6526,79.54,-0.2163,0.0811,0.2974,0.171726,30.64,-403.074635,-403.066999,-403.066055,-403.106768,9
110366,COC1C2C1C1CC2C1,1.0709,82.73,-0.2349,0.0949,0.3297,0.184387,31.092,-387.034526,-387.026827,-387.025883,-387.066702,9
110367,COC1C2C1C1CC2O1,1.4043,75.27,-0.2382,0.0863,0.3245,0.159972,29.797,-422.958743,-422.951195,-422.950251,-422.99088,9
110368,OCC1C2C1C1CC2C1,1.2959,82.59,-0.248,0.0765,0.3245,0.184978,31.362,-387.042212,-387.034474,-387.03353,-387.074532,9
110369,OCC1C2C1C1CC2O1,2.5121,75.12,-0.2487,0.0741,0.3228,0.160594,30.038,-422.966635,-422.959064,-422.95812,-422.998876,9
110370,OCC1C2C3CC(C3)N12,0.9051,78.23,-0.2245,0.0644,0.2889,0.173656,30.409,-403.068814,-403.061308,-403.060364,-403.100727,9
110371,CCC1C2C1C1CCC21,0.1702,88.95,-0.23,0.0867,0.3167,0.206902,33.797,-351.106999,-351.098564,-351.09762,-351.13996,9
110372,CCC1C2C1C1OCC21,1.7816,81.75,-0.2424,0.0675,0.3099,0.183127,32.037,-387.030405,-387.022244,-387.0213,-387.063232,9
110373,CCC1C2C3OCC3N12,0.1466,77.82,-0.226,0.0461,0.2721,0.171915,31.125,-403.055722,-403.047849,-403.046904,-403.087984,9
110374,CCN1C2C1C1OCC21,2.5879,79.22,-0.2182,0.0632,0.2814,0.171038,31.249,-403.0616,-403.053637,-403.052693,-403.094136,9
110375,COC1C2C1C1CCC21,1.0557,82.07,-0.2297,0.0827,0.3124,0.18288,32.209,-387.017877,-387.009692,-387.008748,-387.050601,9
110376,COC1C2C1C1OCC21,0.8203,74.91,-0.2393,0.0631,0.3024,0.159113,30.454,-422.940948,-422.93305,-422.932106,-422.973502,9
110377,OCC1C2C1C1CCC21,1.3356,82.05,-0.2326,0.0753,0.3079,0.183538,32.457,-387.026507,-387.018304,-387.017359,-387.059319,9
110378,OCC1C2C1C1OCC21,2.6235,74.39,-0.2491,0.0602,0.3093,0.159996,30.585,-422.951207,-422.943379,-422.942435,-422.983699,9
110379,OCC1C2C3CCC3N12,2.3248,77.49,-0.2248,0.0562,0.2811,0.172401,31.638,-403.052688,-403.044658,-403.043714,-403.085468,9
110380,OCC1C2C3OCC3N12,1.3835,70.51,-0.2324,0.0423,0.2747,0.148669,29.76,-438.977133,-438.969522,-438.968578,-439.009163,9
110381,CC1C2C3C(CO)C2C13,1.2897,83.55,-0.2606,0.0765,0.3371,0.182351,33.033,-387.008617,-387.000104,-386.999159,-387.041768,9
110382,CC1C2C3C(CO)C2N13,2.1565,79.73,-0.2293,0.0684,0.2978,0.170771,32.338,-403.043028,-403.034627,-403.033683,-403.076055,9
110383,CC1C2C3C(CO)N2C13,2.8515,79.67,-0.2384,0.0683,0.3067,0.171192,31.92,-403.044226,-403.036031,-403.035087,-403.076992,9
110384,CCC1C2C3C(C)C2C13,0.0453,90.74,-0.2768,0.0904,0.3672,0.20572,34.335,-351.088812,-351.080052,-351.079107,-351.122152,9
110385,CCC1C2C3C(C)C2N13,1.4672,87.3,-0.2243,0.0898,0.3141,0.194041,33.62,-367.123188,-367.114554,-367.11361,-367.156391,9
110386,CCC1C2C3C(C)N2C13,1.6544,87.17,-0.2253,0.0796,0.3049,0.193984,33.634,-367.122332,-367.113662,-367.112718,-367.155587,9
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110469,CCC1C2C3C4C1C2N34,2.0299,79.96,-0.226,0.0756,0.3016,0.172707,29.382,-365.93035,-365.923057,-365.922113,-365.962257,9
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110484,CCC1C2C3C=CC1C23,0.4028,85.48,-0.2171,0.0171,0.2342,0.184318,31.429,-349.929955,-349.922255,-349.921311,-349.96208,9
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110799,CCC1C2C(CN12)C#N,4.4984,80.29,-0.2486,0.023,0.2716,0.159797,32.21,-382.038044,-382.029379,-382.028435,-382.071747,9
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110811,COC1C2OC(C#C)C12,1.6102,74.24,-0.2338,0.0186,0.2525,0.133481,31.908,-421.719675,-421.711006,-421.710062,-421.753293,9
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110813,OCC1C2C(CN12)C#C,1.4431,78.31,-0.2361,0.0411,0.2772,0.146689,32.997,-401.849928,-401.841121,-401.840177,-401.883651,9
110814,OCC1C2C(CN12)C#N,4.1835,72.86,-0.2561,0.0203,0.2764,0.136503,30.84,-417.956836,-417.948433,-417.947489,-417.990329,9
110815,OCC1C2CC(C#C)C12,0.5816,81.2,-0.2525,0.046,0.2985,0.158448,33.871,-385.813457,-385.804534,-385.80359,-385.84732,9
110816,OCC1C2CC(C#C)N12,2.0619,77.67,-0.2326,0.0262,0.2588,0.146554,33.151,-401.848231,-401.83942,-401.838476,-401.881824,9
110817,OCC1C2CC(C#N)C12,2.8561,75.84,-0.2684,0.0259,0.2943,0.148304,31.703,-401.922381,-401.913839,-401.912895,-401.956087,9
110818,OCC1C2CC(C#N)N12,2.7728,72.32,-0.2532,0.0049,0.2582,0.136262,31.079,-417.955101,-417.94664,-417.945696,-417.988553,9
110819,OCC1C2NC(C#N)C12,5.3227,72.1,-0.2427,0.0076,0.2502,0.136708,31.149,-417.954588,-417.946161,-417.945217,-417.988381,9
110820,OCC1C2OC(C#C)C12,1.9128,73.85,-0.2437,0.0121,0.2558,0.134254,32.302,-421.72944,-421.720805,-421.719861,-421.763069,9
110821,OCC1C2OC(C#N)C12,3.0248,68.77,-0.2638,-0.0061,0.2576,0.12366,30.373,-437.833038,-437.824664,-437.82372,-437.866544,9
110822,CC1(C)CC2C(CO)C12,1.7963,85.66,-0.2462,0.0782,0.3245,0.204886,37.573,-388.25857,-388.248871,-388.247927,-388.292666,9
110823,CC1(C)CC2C(CO)N12,0.3243,82.31,-0.2263,0.0699,0.2962,0.193056,36.871,-404.296138,-404.286569,-404.285625,-404.330003,9
110824,CC1(C)CN2C(CO)C12,2.1222,81.85,-0.2324,0.0689,0.3013,0.193371,36.63,-404.295486,-404.285954,-404.28501,-404.32946,9
110825,CC1(C)OC2C(CO)C12,1.9504,78.61,-0.2364,0.0737,0.3101,0.180522,36.277,-424.18288,-424.17336,-424.172416,-424.216861,9
110826,CC1(O)CC2C(CO)C12,1.8226,78.54,-0.2457,0.0715,0.3171,0.181129,36.468,-424.185736,-424.176294,-424.17535,-424.219621,9
110827,CC1(O)CN2C(CO)C12,1.8691,75.02,-0.2296,0.0642,0.2938,0.169253,35.728,-440.219855,-440.21038,-440.209436,-440.254136,9
110828,CCC1C2CC(C)(C)C12,0.1391,93.21,-0.2454,0.0845,0.3299,0.228179,38.892,-352.33719,-352.327229,-352.326285,-352.371474,9
110829,CCC1C2CC(C)(O)C12,1.4538,85.99,-0.247,0.0734,0.3204,0.20448,37.717,-388.269311,-388.259628,-388.258684,-388.303372,9
110830,CCC1C2N1CC2(C)C,1.6263,89.34,-0.2216,0.0753,0.297,0.216644,37.999,-368.374776,-368.36495,-368.364006,-368.409003,9
110831,CCC1C2N1CC2(C)O,1.8269,82.25,-0.227,0.0635,0.2905,0.192979,36.817,-404.306291,-404.296762,-404.295818,-404.340131,9
110832,CCC1C2OC(C)(C)C12,1.4617,86.19,-0.2299,0.0862,0.3161,0.203865,37.561,-388.26168,-388.251909,-388.250965,-388.295827,9
110833,CCN1C2CC(C)(C)C12,0.971,90.21,-0.2245,0.081,0.3054,0.216141,38.117,-368.373166,-368.363337,-368.362393,-368.407323,9
110834,CCN1C2CC(C)(O)C12,2.2528,82.94,-0.2242,0.0695,0.2937,0.192364,36.985,-404.304518,-404.294925,-404.293981,-404.338594,9
110835,COC1C2CC(C)(C)C12,1.1978,86.19,-0.2398,0.0846,0.3244,0.204206,37.178,-388.256247,-388.246559,-388.245615,-388.290204,9
110836,COC1C2CC(C)(O)C12,1.8605,78.46,-0.2465,0.0736,0.3201,0.181426,35.368,-424.189342,-424.180245,-424.179301,-424.222692,9
110837,COC1C2OC(C)(C)C12,1.3312,79.02,-0.226,0.0763,0.3023,0.179855,35.829,-424.177148,-424.16762,-424.166676,-424.211192,9
110838,CC1=CC2C(CO)C2C1,1.9139,84.1,-0.2222,0.0191,0.2413,0.183023,34.303,-387.089282,-387.080336,-387.079392,-387.123009,9
110839,CC1=CC2C(CO)N2C1,2.1511,80.41,-0.2158,0.0099,0.2258,0.17108,33.534,-403.123917,-403.11508,-403.114135,-403.157438,9
110840,CC1=NC2C(CO)C2O1,1.4912,71.37,-0.2415,0.0132,0.2547,0.147889,31.426,-439.081835,-439.073365,-439.072421,-439.115658,9
110841,CCC1C2CC(C)=CC12,0.3207,91.57,-0.2142,0.0274,0.2415,0.20622,35.643,-351.167999,-351.158774,-351.157829,-351.20194,9
110842,CCC1C2OC(C)=NC12,1.1432,78.98,-0.2328,0.0232,0.2561,0.171002,32.938,-403.161016,-403.152197,-403.151253,-403.194943,9
110843,CCC1C2OC(N)=NC12,1.4496,75.56,-0.2154,0.0532,0.2686,0.160614,32.463,-419.2163,-419.207829,-419.206884,-419.249743,9
110844,CNC1C2OC(C)=NC12,1.5033,75.33,-0.207,0.0173,0.2243,0.159761,32.306,-419.196383,-419.187715,-419.186771,-419.229789,9
110845,COC1C2CC(C)=CC12,0.6771,84.95,-0.2098,0.0285,0.2384,0.182284,33.914,-387.082749,-387.073819,-387.072875,-387.116294,9
110846,COC1C2OC(C)=NC12,0.7192,72.47,-0.2303,0.0234,0.2537,0.147125,31.177,-439.073099,-439.064637,-439.063693,-439.106322,9
110847,COC1C2OC(N)=NC12,0.9906,68.84,-0.213,0.0498,0.2628,0.136711,30.805,-455.127927,-455.119775,-455.118831,-455.160639,9
110848,NC1=NC2C(CO)C2O1,2.6471,67.94,-0.2237,0.0437,0.2674,0.137589,30.943,-455.137222,-455.129136,-455.128192,-455.170267,9
110849,CC12C(CO)C1CC2O,1.6385,79.33,-0.2445,0.0714,0.3159,0.181202,36.526,-424.189222,-424.179461,-424.178517,-424.223751,9
110850,CC12C(CO)N1CC2O,2.8945,75.0,-0.2373,0.0536,0.2909,0.169569,35.758,-440.228699,-440.219086,-440.218142,-440.26294,9
110851,CC1CC2C(CO)C12C,1.8734,86.0,-0.2397,0.0777,0.3174,0.204961,37.719,-388.26201,-388.252059,-388.251115,-388.296462,9
110852,CC1CC2C(CO)C12O,0.935,78.52,-0.2415,0.0747,0.3162,0.181209,36.67,-424.185737,-424.176007,-424.175062,-424.220031,9
110853,CC1CN2C(CO)C12C,2.2068,82.1,-0.23,0.0699,0.2999,0.193248,36.94,-404.301441,-404.29158,-404.290636,-404.33592,9
110854,CC1OC2C(CO)C12C,2.0328,78.96,-0.2326,0.0712,0.3038,0.180785,36.245,-424.18271,-424.172986,-424.172042,-424.217018,9
110855,CC1OC2C(CO)C12O,1.4589,71.61,-0.2325,0.0693,0.3018,0.15711,35.127,-460.104344,-460.094923,-460.093979,-460.138338,9
110856,CCC1C2CC(C)C12C,0.229,93.49,-0.2374,0.0849,0.3223,0.228264,39.028,-352.340486,-352.33028,-352.329336,-352.375112,9
110857,CCC1C2CC(C)C12O,1.2287,85.89,-0.2371,0.0792,0.3164,0.204509,37.995,-388.264457,-388.254468,-388.253524,-388.298933,9
110858,CCC1C2CC(O)C12C,1.3529,86.37,-0.2418,0.0734,0.3152,0.204607,37.809,-388.269035,-388.259078,-388.258134,-388.303539,9
110859,CCC1C2CC(O)C12O,0.9721,78.74,-0.246,0.0726,0.3186,0.181096,36.64,-424.192601,-424.182954,-424.18201,-424.226766,9
110860,CCC1C2OC(C)C12C,1.6443,86.47,-0.2264,0.0828,0.3092,0.204071,37.541,-388.261378,-388.251398,-388.250454,-388.295882,9
110861,CCC1C2OC(C)C12O,1.1218,79.2,-0.2214,0.0645,0.2858,0.180487,36.286,-424.183475,-424.173873,-424.172929,-424.217597,9
110862,CCC1N2CC(O)C12C,1.7499,82.6,-0.2246,0.0614,0.286,0.192993,37.028,-404.308035,-404.298213,-404.29726900000003,-404.342291,9
110863,CCN1C2CC(O)C12C,2.0774,83.35,-0.2249,0.0689,0.2938,0.19245,37.116,-404.306395,-404.296554,-404.29561,-404.340841,9
110864,COC1C2CC(C)C12C,1.1739,86.18,-0.231,0.0787,0.3097,0.204358,37.312,-388.258534,-388.248625,-388.247681,-388.292758,9
110865,COC1C2CC(C)C12O,1.2038,79.03,-0.2356,0.0796,0.3152,0.180481,36.339,-424.183028,-424.173257,-424.172312,-424.21727,9
110866,COC1C2CC(O)C12C,1.9621,78.67,-0.242,0.0749,0.3169,0.1814,35.593,-424.188922,-424.179455,-424.178511,-424.2229,9
110867,COC1C2CC(O)C12O,1.9502,71.15,-0.2327,0.067,0.2997,0.157668,34.526,-460.110791,-460.101586,-460.100642,-460.144512,9
110868,COC1C2OC(C)C12C,1.4609,79.42,-0.2229,0.0768,0.2997,0.180019,35.876,-424.176604,-424.166846,-424.165902,-424.21099,9
110869,COC1C2OC(C)C12O,1.6342,71.96,-0.2237,0.0719,0.2956,0.156263,34.817,-460.098184,-460.088667,-460.087723,-460.132387,9
110870,OCC1C2CC(O)C12O,2.0539,71.8,-0.2484,0.0697,0.318,0.157643,35.359,-460.112474,-460.103021,-460.102076,-460.146697,9
110871,CC1CC2C(CO)C2C1,1.9766,84.54,-0.2523,0.0708,0.3231,0.20715,35.555,-388.287054,-388.277866,-388.276921,-388.321276,9
110872,CC1CC2C(CO)C2O1,2.986,77.36,-0.2455,0.0722,0.3176,0.183528,33.472,-424.212322,-424.203659,-424.202715,-424.245984,9
110873,CC1CC2C(CO)N2C1,2.0793,81.09,-0.2254,0.0661,0.2915,0.195345,34.736,-404.323367,-404.314316,-404.313372,-404.357408,9
110874,CC1OC2C(CO)C2O1,2.3805,70.46,-0.2465,0.0775,0.324,0.1592,32.061,-460.137178,-460.128758,-460.127814,-460.170457,9
110875,CCC1C2CC(C)CC12,0.1825,92.08,-0.2534,0.0769,0.3303,0.230248,36.936,-352.366055,-352.356578,-352.355633,-352.400533,9
110876,CCC1C2CC(C)OC12,1.3031,85.55,-0.2318,0.0831,0.3149,0.206039,35.46,-388.290706,-388.281435,-388.28049,-388.325085,9
110877,CCC1C2CC(O)CC12,1.5571,84.78,-0.2529,0.0705,0.3234,0.207085,35.536,-388.291674,-388.282502,-388.281558,-388.325623,9
110878,CCC1C2CC(O)CN12,1.3393,81.23,-0.2138,0.0686,0.2824,0.195268,34.726,-404.328543,-404.31951,-404.318565,-404.362346,9
110879,CCC1C2OC(C)OC12,0.7884,78.39,-0.2439,0.0873,0.3312,0.181885,33.902,-424.215286,-424.206298,-424.205354,-424.249375,9
110880,CCN1C2CC(O)CC12,2.1326,81.74,-0.2144,0.0699,0.2843,0.1951,34.749,-404.327835,-404.318835,-404.317891,-404.361551,9
110881,COC1C2CC(C)CC12,1.0275,85.38,-0.2368,0.0789,0.3157,0.206401,35.203,-388.282473,-388.273292,-388.272348,-388.316473,9
110882,COC1C2CC(C)OC12,0.7583,78.33,-0.2226,0.0801,0.3027,0.182275,33.645,-424.204296,-424.195341,-424.194397,-424.238323,9
110883,COC1C2CC(O)CC12,2.7218,77.77,-0.2385,0.0684,0.307,0.18388,33.176,-424.212891,-424.204358,-424.203414,-424.245946,9
110884,COC1C2OC(C)OC12,1.4965,71.58,-0.2348,0.077,0.3118,0.15786,32.182,-460.123995,-460.115271,-460.114327,-460.157712,9
110885,OCC1C2CC(O)CC12,3.038,77.32,-0.2449,0.0638,0.3087,0.183807,34.281,-424.21263,-424.203693,-424.202749,-424.246405,9
110886,OCC1C2CC(O)CN12,2.5246,74.14,-0.218,0.0656,0.2835,0.17177,33.499,-440.246736,-440.237839,-440.236895,-440.280863,9
110887,CCC1C2CC(C2)C1=O,2.9201,82.28,-0.2288,-0.005,0.2238,0.184079,32.233,-387.106283,-387.098071,-387.097126,-387.139088,9
110888,CCC1C2CC(O2)C1=O,2.7521,74.91,-0.2292,-0.0201,0.2091,0.159664,31.012,-423.021735,-423.01365,-423.012706,-423.054514,9
110889,CCC1N2CC(C2)C1=O,1.91,78.74,-0.2169,-0.0116,0.2053,0.172423,31.395,-403.132698,-403.124617,-403.123672,-403.165485,9
110890,CCN1C2CC(C2)C1=O,3.6648,79.96,-0.2277,0.0298,0.2575,0.172557,31.408,-403.163067,-403.154825,-403.153881,-403.196655,9
110891,COC1C2CC(C2)C1=O,2.2834,75.89,-0.2196,-0.0129,0.2066,0.160174,30.668,-423.019309,-423.011304,-423.01036,-423.051931,9
110892,COC1C2CC(N2)C1=O,3.1933,72.39,-0.218,-0.0201,0.198,0.148353,30.115,-439.047353,-439.039388,-439.038444,-439.080029,9
110893,COC1C2CC(O2)C1=O,2.7849,68.52,-0.2218,-0.0294,0.1924,0.135529,29.503,-458.929648,-458.921728,-458.920783,-458.962355,9
110894,OCC1C2CC(C2)C1=O,3.9371,74.86,-0.2438,-0.0188,0.225,0.161419,30.252,-423.03044,-423.022835,-423.02189,-423.062493,9
110895,OCC1C2CC(O2)C1=O,3.5894,67.58,-0.2428,-0.0328,0.21,0.136876,29.176,-458.94474,-458.937198,-458.936254,-458.976861,9
110896,OCC1N2CC(C2)C1=O,3.2387,71.48,-0.2288,-0.0208,0.208,0.149551,29.643,-439.054665,-439.047057,-439.046113,-439.086979,9
110897,CC1C2CC(C2)C1CO,1.2704,84.77,-0.2605,0.0755,0.336,0.207854,34.532,-388.276999,-388.268392,-388.267448,-388.309768,9
110898,CC1C2CC(O2)C1CO,1.2617,77.41,-0.2427,0.0756,0.3183,0.183496,33.301,-424.200348,-424.19182,-424.190876,-424.233271,9
110899,CCC1C2CC(C2)C1C,0.0523,91.86,-0.287,0.0859,0.3729,0.231176,35.863,-352.355378,-352.346472,-352.345528,-352.388595,9
110900,CCC1C2CC(C2)C1O,1.5601,84.6,-0.2515,0.0668,0.3183,0.207648,34.661,-388.283412,-388.274792,-388.273848,-388.316229,9
110901,CCC1C2CC(O2)C1C,1.5771,84.59,-0.2418,0.0832,0.325,0.206924,34.561,-388.278485,-388.269726,-388.268782,-388.311653,9
110902,CCC1C2CC(O2)C1O,1.8926,77.32,-0.2437,0.0767,0.3204,0.183789,32.905,-424.207424,-424.199153,-424.198209,-424.240058,9
110903,COC1C2CC(C2)C1C,0.9319,85.53,-0.2402,0.084,0.3242,0.207144,34.276,-388.273643,-388.264889,-388.263944,-388.306816,9
110904,COC1C2CC(C2)C1O,1.6344,78.12,-0.2457,0.0813,0.327,0.184312,32.499,-424.203697,-424.195525,-424.19458,-424.236234,9
110905,COC1C2CC(O2)C1C,2.2534,78.39,-0.2351,0.0836,0.3186,0.182721,32.983,-424.193781,-424.185149,-424.184205,-424.227026,9
110906,COC1C2CC(O2)C1O,2.3781,70.88,-0.2352,0.0746,0.3098,0.159677,31.456,-460.122997,-460.114884,-460.11394,-460.15548,9
110907,OCC1C2CC(C2)C1O,2.1843,77.68,-0.2484,0.0617,0.3102,0.185203,32.461,-424.209017,-424.201085,-424.200141,-424.241066,9
110908,OCC1C2CC(O2)C1O,2.7549,69.77,-0.25,0.0663,0.3163,0.161358,30.74,-460.132053,-460.124431,-460.123487,-460.163994,9
110909,CCC1C2C(CN12)C=O,2.4622,80.32,-0.2416,-0.0273,0.2143,0.17016,33.086,-403.109131,-403.100133,-403.099189,-403.143526,9
110910,CCC1C2CC(C=O)C12,2.5439,82.55,-0.24,-0.0197,0.2204,0.181616,33.963,-387.070627,-387.061481,-387.060537,-387.105019,9
110911,CCC1C2CC(C=O)N12,3.172,79.09,-0.2334,-0.0266,0.2067,0.1699,33.156,-403.105957,-403.096998,-403.096054,-403.139928,9
110912,CCC1C2CN(C=O)C12,4.0655,80.58,-0.2329,0.0244,0.2574,0.170921,32.833,-403.137396,-403.128497,-403.127553,-403.171705,9
110913,CCC1C2OC(C=O)C12,3.5883,76.04,-0.2475,-0.0284,0.2191,0.157414,32.449,-422.985302,-422.976452,-422.975507,-423.019286,9
110914,CCN1C2CC(C=O)C12,2.7959,79.6,-0.2377,-0.0251,0.2125,0.169422,33.189,-403.106798,-403.097735,-403.096791,-403.141386,9
110915,COC1C2CC(C=O)C12,4.1612,76.45,-0.2314,-0.0165,0.215,0.158015,32.354,-422.987736,-422.978792,-422.977847,-423.022132,9
110916,COC1C2CN(C=O)C12,4.682,73.74,-0.2342,0.0264,0.2606,0.147012,31.065,-439.050918,-439.042333,-439.041389,-439.084736,9
110917,COC1C2NC(C=O)C12,4.1083,72.38,-0.2253,-0.014,0.2113,0.146198,31.712,-439.020035,-439.011241,-439.010297,-439.054427,9
110918,COC1C2OC(C=O)C12,3.4508,68.72,-0.2417,-0.0214,0.2203,0.133401,30.825,-458.901177,-458.89252,-458.891575,-458.935313,9
110919,OCC1C2C(CN12)C=O,2.6716,72.93,-0.2486,-0.03,0.2186,0.146874,31.721,-439.028185,-439.019438,-439.018493,-439.062416,9
110920,OCC1C2CC(C=O)C12,4.2156,75.37,-0.2427,-0.0378,0.2049,0.159459,31.829,-422.997032,-422.988722,-422.987778,-423.029875,9
110921,OCC1C2CC(C=O)N12,2.261,71.95,-0.2392,-0.0316,0.2076,0.146562,31.905,-439.025032,-439.016309,-439.015365,-439.058781,9
110922,OCC1C2CN(C=O)C12,3.5221,73.11,-0.2345,0.0238,0.2583,0.147628,31.411,-439.056774,-439.048155,-439.047211,-439.091049,9
110923,OCC1C2OC(C=O)C12,3.8341,68.64,-0.2525,-0.0352,0.2174,0.134163,31.162,-458.905894,-458.897307,-458.896363,-458.939648,9
110924,CCC1C2C(CN12)OC,2.2683,82.93,-0.2212,0.0806,0.3018,0.193234,35.337,-404.288436,-404.278886,-404.277941,-404.323129,9
110925,CCC1C2C(CO)CN12,2.7417,82.15,-0.2237,0.0688,0.2925,0.194069,35.691,-404.292004,-404.282384,-404.28144,-404.326951,9
110926,CCC1C2CC(CC)C12,0.1714,93.04,-0.2443,0.083,0.3274,0.229102,37.83,-352.334204,-352.324276,-352.323332,-352.369209,9
110927,CCC1C2CC(CO)C12,1.2037,86.01,-0.2464,0.0766,0.323,0.205701,36.54,-388.254713,-388.244992,-388.244048,-388.289626,9
110928,CCC1C2CC(CO)N12,2.7197,82.03,-0.232,0.0673,0.2993,0.194376,35.528,-404.293631,-404.284178,-404.283234,-404.328293,9
110929,CCC1C2CC(OC)C12,1.0962,86.32,-0.2428,0.0811,0.3239,0.205271,36.081,-388.254464,-388.24482,-388.243876,-388.289211,9
110930,CCC1C2OC(CC)C12,1.4933,85.95,-0.2306,0.0755,0.3061,0.204962,36.311,-388.254941,-388.24524,-388.244296,-388.289891,9
110931,CCC1C2OC(CO)C12,2.4358,78.66,-0.2416,0.064,0.3055,0.181884,34.76,-424.176593,-424.167278,-424.166334,-424.211211,9
110932,CCC1CC2C(CO)C12,1.2212,85.97,-0.2478,0.0749,0.3227,0.205663,36.541,-388.253763,-388.244067,-388.243123,-388.288569,9
110933,CCC1CC2C(CO)N12,0.3761,82.13,-0.2259,0.0684,0.2944,0.193974,35.805,-404.291193,-404.28161,-404.280666,-404.325888,9
110934,CCC1CC2C(OC)C12,1.0706,85.94,-0.2369,0.0799,0.3167,0.205175,36.122,-388.252268,-388.242614,-388.24167,-388.286838,9
110935,CCC1CN2C(CO)C12,2.1741,81.72,-0.2329,0.0686,0.3014,0.194271,35.596,-404.292588,-404.283056,-404.282112,-404.327405,9
110936,CCC1OC2C(CO)C12,1.8716,78.49,-0.2375,0.0664,0.3039,0.181674,35.01,-424.176166,-424.166726,-424.165782,-424.210933,9
110937,CCC1OC2C(OC)C12,1.3304,78.92,-0.2275,0.0744,0.3019,0.181036,34.575,-424.170395,-424.160985,-424.160041,-424.204926,9
110938,CCN1C2CC(CO)C12,1.2832,83.13,-0.229,0.0731,0.3021,0.193575,35.748,-404.290803,-404.281222,-404.280277,-404.325617,9
110939,CCN1C2CC(OC)C12,1.9027,83.3,-0.2276,0.0788,0.3064,0.19313,35.311,-404.289676,-404.280164,-404.27922,-404.32435,9
110940,COC1C2CC(CO)C12,2.7385,78.57,-0.2413,0.0717,0.313,0.181951,34.818,-424.17428,-424.164873,-424.163929,-424.208716,9
110941,COC1C2CC(OC)C12,1.1361,79.4,-0.2416,0.0789,0.3205,0.181492,34.314,-424.170842,-424.161532,-424.160588,-424.205014,9
110942,COC1C2OC(CO)C12,2.8555,71.54,-0.2364,0.0595,0.2959,0.157943,33.071,-460.091865,-460.082794,-460.08185,-460.126215,9
110943,COC1CC2C(CO)C12,1.3643,79.29,-0.2451,0.0761,0.3211,0.181845,34.801,-424.174556,-424.165103,-424.164159,-424.209356,9
110944,COC1CN2C(CO)C12,2.7185,75.18,-0.2383,0.061,0.2993,0.170321,33.918,-440.211442,-440.202178,-440.201234,-440.245961,9
110945,OCC1C2C(CO)CN12,3.3016,73.64,-0.231,0.0414,0.2724,0.172068,33.333,-440.214704,-440.205989,-440.205045,-440.248049,9
110946,OCC1C2CC(CO)C12,0.9614,78.59,-0.2472,0.0703,0.3174,0.182393,35.212,-424.176056,-424.166598,-424.165654,-424.210808,9
110947,OCC1C2CC(CO)N12,0.9561,75.05,-0.2293,0.06,0.2893,0.17045,34.544,-440.210409,-440.201022,-440.200077,-440.245024,9
110948,OCC1C2OC(CO)C12,2.0363,71.27,-0.2482,0.054,0.3022,0.15867,33.425,-460.097318,-460.088302,-460.087358,-460.131592,9
110949,CC12CC(C1CO)C2=O,4.1053,76.56,-0.2333,0.015,0.2483,0.158163,33.603,-422.988882,-422.979827,-422.978883,-423.022753,9
110950,CC12NC(C1CO)C2=O,1.6135,73.5,-0.2471,0.0007,0.2478,0.146707,32.937,-439.027287,-439.018329,-439.017384,-439.061109,9
110951,CC12OC(C1CO)C2=O,1.6621,69.59,-0.256,-0.0122,0.2438,0.133265,32.651,-458.90167,-458.892687,-458.891742,-458.935547,9
110952,CCC1C2CC1(C)C2=O,3.1657,83.7,-0.2323,0.0155,0.2478,0.181519,34.938,-387.069021,-387.059705,-387.058761,-387.10321,9
110953,CCC1C2CC1(O)C2=O,1.9203,76.28,-0.2399,0.0064,0.2463,0.157686,33.873,-422.994278,-422.985064,-422.984119,-423.028685,9
110954,CCC1C2NC1(C)C2=O,2.0663,80.82,-0.2407,0.0068,0.2475,0.169992,34.209,-403.107458,-403.098257,-403.097313,-403.141462,9
110955,CCC1C2OC1(C)C2=O,3.0088,76.8,-0.2494,-0.006,0.2435,0.156592,33.909,-422.982263,-422.973037,-422.972093,-423.016347,9
110956,CCN1C2CC1(C)C2=O,2.0652,81.2,-0.2406,0.0082,0.2488,0.16913,34.421,-403.104323,-403.095078,-403.094134,-403.13832,9
110957,COC1C2CC1(C)C2=O,2.841,76.95,-0.2344,0.0068,0.2412,0.15764,33.243,-422.986893,-422.977862,-422.976917,-423.0207,9
110958,COC1C2CC1(O)C2=O,1.9747,69.55,-0.2412,-0.0021,0.2391,0.133826,32.16,-458.910237,-458.90137,-458.900426,-458.94405,9
110959,COC1C2NC1(C)C2=O,1.8934,74.27,-0.2415,-0.0005,0.241,0.145872,32.617,-439.018472,-439.009492,-439.008548,-439.052315,9
110960,COC1C2OC1(C)C2=O,3.059,70.28,-0.2498,-0.0142,0.2356,0.132494,32.32,-458.892226,-458.883216,-458.882272,-458.92616,9
110961,OCC1C2CC1(O)C2=O,1.2235,68.76,-0.2457,-0.0013,0.2444,0.135066,32.06,-458.91569,-458.907134,-458.90619,-458.948995,9
110962,CC12CC(C1O)C2CO,1.2105,79.23,-0.2473,0.0698,0.3171,0.181575,35.976,-424.167651,-424.158217,-424.157273,-424.201668,9
110963,CC12OC(C1O)C2CO,2.6647,71.87,-0.2475,0.062,0.3095,0.157453,34.245,-460.089375,-460.080316,-460.079371,-460.123139,9
110964,CC1C2CC1(C)C2CO,1.66,86.56,-0.2548,0.074,0.3288,0.205078,37.236,-388.240237,-388.230494,-388.22955,-388.274589,9
110965,CC1C2CC1(O)C2CO,3.1438,78.88,-0.2506,0.0623,0.3129,0.182072,35.649,-424.169903,-424.160667,-424.159722,-424.203601,9
110966,CC1C2OC1(C)C2CO,2.8758,79.44,-0.2304,0.0665,0.2969,0.180366,36.137,-424.159549,-424.149932,-424.148988,-424.19381,9
110967,CC1N2CC1(C)C2CO,2.9189,82.91,-0.2328,0.0713,0.304,0.193809,36.14,-404.268826,-404.259321,-404.258377,-404.30307,9
110968,CC1N2CC1(O)C2CO,3.3394,75.74,-0.2496,0.0613,0.311,0.170316,34.969,-440.198465,-440.189237,-440.188293,-440.232414,9
110969,CCC1C2CC1(C)C2C,0.23,93.98,-0.2807,0.095,0.3756,0.228433,38.485,-352.319939,-352.309938,-352.308994,-352.35456,9
110970,CCC1C2CC1(C)C2O,1.6075,86.32,-0.2465,0.0735,0.3199,0.204767,37.346,-388.248174,-388.238417,-388.237472,-388.282573,9
110971,CCC1C2CC1(O)C2C,1.1886,86.53,-0.2509,0.0805,0.3314,0.204907,37.328,-388.247778,-388.238049,-388.237104,-388.282107,9
110972,CCC1C2CC1(O)C2O,1.5057,78.75,-0.2419,0.0645,0.3064,0.181407,36.081,-424.175028,-424.165619,-424.164674,-424.209007,9
110973,CCC1C2OC1(C)C2C,1.8234,86.57,-0.2295,0.0911,0.3205,0.203684,37.505,-388.240221,-388.230329,-388.229385,-388.274647,9
110974,CCC1C2OC1(C)C2O,1.482,79.37,-0.2338,0.0677,0.3015,0.18017,36.224,-424.167876,-424.158253,-424.157309,-424.202068,9
110975,CCC1N2CC1(O)C2C,1.5214,83.22,-0.2366,0.0731,0.3098,0.193475,36.483,-404.277549,-404.26795,-404.267006,-404.311854,9
110976,CCN1C2CC1(C)C2O,1.9211,84.24,-0.1968,0.0733,0.27,0.192207,36.996,-404.273951,-404.264204,-404.26326,-404.308524,9
110977,COC1C2CC1(C)C2C,0.9446,87.24,-0.2446,0.098,0.3425,0.204458,36.879,-388.24022,-388.230432,-388.229488,-388.274579,9
110978,COC1C2CC1(C)C2O,1.7643,79.92,-0.2418,0.0788,0.3206,0.181039,35.579,-424.168769,-424.159317,-424.158373,-424.202763,9
110979,COC1C2CC1(C)N2C,0.6412,84.39,-0.2108,0.0926,0.3034,0.192268,36.267,-404.266287,-404.256634,-404.25569,-404.30046,9
110980,COC1C2CC1(O)C2C,1.6243,79.61,-0.2486,0.0858,0.3345,0.181136,35.596,-424.16789,-424.158461,-424.157517,-424.201881,9
110981,COC1C2CC1(O)C2O,1.9416,72.28,-0.2408,0.0757,0.3165,0.157578,34.356,-460.094095,-460.084967,-460.084023,-460.12769,9
110982,COC1C2NC1(C)C2O,2.5568,76.9,-0.2331,0.0708,0.3039,0.169154,34.979,-440.2009,-440.191454,-440.19051,-440.235077,9
110983,COC1C2OC1(C)C2C,2.4919,80.04,-0.2289,0.0874,0.3162,0.179518,35.947,-424.152608,-424.142842,-424.141898,-424.187147,9
110984,COC1C2OC1(C)C2O,2.441,72.89,-0.2327,0.0631,0.2958,0.156066,34.636,-460.080113,-460.070661,-460.069717,-460.114321,9
110985,OCC1C2CC1(O)C2O,1.1145,71.15,-0.2535,0.0571,0.3106,0.158705,34.263,-460.097504,-460.088656,-460.087712,-460.130786,9
110986,CC12CC(C=C1)C2CO,1.5525,82.45,-0.2242,0.008,0.2323,0.182734,34.192,-387.053998,-387.045345,-387.044401,-387.087041,9
110987,CC12OC(C=C1)C2CO,1.602,74.58,-0.2372,-0.0064,0.2308,0.158224,33.038,-422.973092,-422.964548,-422.963603,-423.006215,9
110988,CCC1C2CC1(C)C=C2,0.3024,90.11,-0.2196,0.02,0.2396,0.20596,35.554,-351.131535,-351.122645,-351.121701,-351.164705,9
110989,CCC1C2CC1(O)C=C2,1.0629,82.71,-0.2254,0.0145,0.2399,0.182344,34.431,-387.057585,-387.048935,-387.04799,-387.090587,9
110990,CCC1C2OC1(C)C=C2,1.6645,82.43,-0.2309,0.0052,0.2362,0.181613,34.286,-387.054671,-387.045961,-387.045017,-387.087687,9
110991,COC1C2CC1(C)C=C2,0.9564,83.98,-0.2233,0.0175,0.2408,0.182054,33.899,-387.052779,-387.044081,-387.043137,-387.085844,9
110992,COC1C2CC1(O)C=C2,0.9605,76.29,-0.2223,0.0137,0.2359,0.1587,32.613,-422.978412,-422.970079,-422.969135,-423.011094,9
110993,COC1C2NC1(C)C=C2,1.8333,80.52,-0.2133,0.0074,0.2208,0.170578,33.199,-403.090605,-403.081978,-403.081033,-403.12378,9
110994,COC1C2OC1(C)C=C2,2.4473,76.54,-0.2347,0.0036,0.2382,0.157518,32.658,-422.970658,-422.96209,-422.961146,-423.003791,9
110995,OCC1C2CC1(O)C=C2,3.0237,75.11,-0.2316,0.0062,0.2378,0.159689,32.579,-422.981223,-422.973139,-422.972194,-423.013456,9
110996,CC12CC(CC1)C2CO,1.588,84.76,-0.2552,0.0675,0.3227,0.207278,35.211,-388.283998,-388.275122,-388.274178,-388.317289,9
110997,CC12CC(CO1)C2CO,1.4948,78.26,-0.2346,0.0725,0.3072,0.182928,33.86,-424.205558,-424.196878,-424.195933,-424.238597,9
110998,CC12CC(OC1)C2CO,1.649,77.69,-0.2418,0.0675,0.3093,0.183045,33.854,-424.201979,-424.193262,-424.192318,-424.235273,9
110999,CC12CCC(O1)C2CO,1.4846,78.02,-0.2404,0.0761,0.3165,0.182702,34.093,-424.20963,-424.200846,-424.199902,-424.242787,9
111000,CCC1C2CC1(C)CC2,0.1435,92.42,-0.2732,0.0854,0.3585,0.230461,36.578,-352.361982,-352.352866,-352.351922,-352.395321,9
111001,CCC1C2CC1(C)CO2,1.8396,85.21,-0.2313,0.0783,0.3097,0.206249,35.201,-388.278027,-388.269082,-388.268138,-388.311399,9
111002,CCC1C2CC1(C)OC2,1.5614,85.42,-0.2297,0.0882,0.3179,0.206133,35.257,-388.281844,-388.272913,-388.271969,-388.315144,9
111003,CCC1C2CC1(O)CC2,1.2015,85.07,-0.2494,0.0757,0.3251,0.206887,35.458,-388.288485,-388.279582,-388.278637,-388.321727,9
111004,CCC1C2CC1(O)CO2,1.3954,77.94,-0.2369,0.0599,0.2967,0.182629,34.073,-424.202194,-424.193491,-424.192546,-424.235395,9
111005,CCC1C2CCC1(C)O2,1.7175,84.67,-0.2378,0.0828,0.3206,0.206085,35.379,-388.288815,-388.279771,-388.278827,-388.322409,9
111006,COC1C2CC1(C)CC2,0.9357,85.88,-0.2431,0.0894,0.3325,0.206519,34.981,-388.27989,-388.27097,-388.270026,-388.313061,9
111007,COC1C2CC1(C)CO2,1.1209,78.68,-0.2265,0.0777,0.3042,0.182262,33.615,-424.194921,-424.186165,-424.18522,-424.228127,9
111008,COC1C2CC1(C)OC2,1.9169,78.95,-0.2324,0.0887,0.3211,0.182154,33.655,-424.198533,-424.189815,-424.188871,-424.231639,9
111009,COC1C2CC1(O)CC2,2.1028,78.23,-0.2492,0.0867,0.3359,0.183365,33.521,-424.207845,-424.199343,-424.198399,-424.240687,9
111010,COC1C2CC1(O)CO2,2.249,71.19,-0.2323,0.0661,0.2984,0.159058,32.181,-460.120489,-460.112146,-460.111202,-460.153357,9
111011,COC1C2CCC1(C)O2,1.5895,78.36,-0.2417,0.0813,0.323,0.182156,33.757,-424.208317,-424.199455,-424.19851,-424.241765,9
111012,OCC1C2CC1(O)CC2,1.2634,78.03,-0.2508,0.0735,0.3243,0.183486,34.162,-424.20882,-424.200125,-424.19918,-424.241998,9
111013,OCC1C2CC1(O)CO2,2.5254,70.94,-0.2377,0.0583,0.2961,0.159205,32.753,-460.122027,-460.113544,-460.1126,-460.155166,9
111014,OCC1N2CC1(O)CC2,3.7457,74.09,-0.2354,0.0608,0.2961,0.172749,32.666,-440.240334,-440.232102,-440.231158,-440.272971,9
111015,CCC1C2CC1(C2)C#C,0.643,90.83,-0.254,0.0456,0.2996,0.18222,34.685,-349.878053,-349.869181,-349.868237,-349.911655,9
111016,CCC1C2CC1(C2)C#N,4.2423,85.0,-0.3015,0.0257,0.3272,0.172045,32.561,-365.985529,-365.977002,-365.976058,-366.019056,9
111017,CCC1C2CC1(N2)C#N,4.5376,81.33,-0.258,0.0083,0.2662,0.160355,31.977,-382.01611,-382.007648,-382.006703,-382.049594,9
111018,CCC1C2CC1(O2)C#C,2.1501,83.22,-0.2382,0.0151,0.2533,0.157341,33.72,-385.787905,-385.779105,-385.778161,-385.821549,9
111019,CCC1C2CC1(O2)C#N,4.7101,77.5,-0.2617,-0.0069,0.2548,0.14702,31.696,-401.891486,-401.883031,-401.882087,-401.924961,9
111020,CCC1N2CC1(C2)C#C,1.2148,86.77,-0.2384,0.0365,0.2749,0.170537,33.887,-365.902668,-365.893855,-365.892911,-365.936463,9
111021,CCC1N2CC1(C2)C#N,2.3697,80.64,-0.2569,0.0155,0.2724,0.160321,31.862,-382.008535,-382.000085,-381.999141,-382.042016,9
111022,CCN1C2CC1(C2)C#N,4.0854,81.84,-0.2365,0.0086,0.2451,0.159517,32.182,-382.008867,-382.000456,-381.999511,-382.042016,9
111023,CNC1C2CC1(N2)C#N,5.1174,78.66,-0.2344,0.0084,0.2428,0.148851,31.515,-398.054534,-398.046106,-398.045162,-398.087993,9
111024,CNC1C2CC1(O2)C#N,5.3726,74.94,-0.2389,-0.0063,0.2326,0.135496,31.263,-417.929354,-417.920909,-417.919965,-417.96288,9
111025,COC1C2CC1(C2)C#C,1.5456,84.21,-0.2509,0.0464,0.2972,0.158183,33.067,-385.796687,-385.78803,-385.787086,-385.830124,9
111026,COC1C2CC1(C2)C#N,3.4161,78.19,-0.2658,0.0223,0.2881,0.148141,30.936,-401.905427,-401.897163,-401.896219,-401.938533,9
111027,COC1C2CC1(N2)C#C,1.8892,80.38,-0.237,0.0255,0.2625,0.146628,32.407,-401.831173,-401.822612,-401.821667,-401.864461,9
111028,COC1C2CC1(N2)C#N,3.7657,74.83,-0.2602,0.0045,0.2647,0.136322,30.358,-417.936414,-417.928183,-417.927239,-417.969618,9
111029,COC1C2CC1(O2)C#C,1.9242,76.45,-0.2393,0.0108,0.2501,0.133424,32.075,-421.707007,-421.698443,-421.697499,-421.74038,9
111030,COC1C2CC1(O2)C#N,3.8011,70.98,-0.2632,-0.011,0.2522,0.123034,30.074,-437.810416,-437.802181,-437.801236,-437.843682,9
111031,OCC1C2CC1(C2)C#C,1.0989,83.61,-0.2577,0.0426,0.3003,0.158731,33.428,-385.797323,-385.788636,-385.787692,-385.830905,9
111032,OCC1C2CC1(C2)C#N,3.5153,77.84,-0.2778,0.023,0.3008,0.148557,31.291,-401.904509,-401.896183,-401.895239,-401.937952,9
111033,OCC1C2CC1(N2)C#N,4.1398,74.2,-0.2602,0.0059,0.266,0.136817,30.719,-417.93476,-417.926483,-417.925539,-417.968255,9
111034,OCC1C2CC1(O2)C#C,3.1062,76.03,-0.2404,0.0129,0.2534,0.133823,32.45,-421.706458,-421.697849,-421.696904,-421.740091,9
111035,OCC1C2CC1(O2)C#N,5.826,70.32,-0.2632,-0.0044,0.2587,0.123452,30.41,-437.809154,-437.800896,-437.799952,-437.842607,9
111036,OCC1N2CC1(C2)C#C,2.202,79.33,-0.2515,0.0303,0.2818,0.147616,32.221,-401.823273,-401.814912,-401.813967,-401.856505,9
111037,OCC1N2CC1(C2)C#N,2.5434,73.81,-0.2691,0.0094,0.2785,0.137282,30.25,-417.928414,-417.920375,-417.919431,-417.961489,9
111038,CCC1C2CC1(C2)C=O,2.7871,84.53,-0.2436,-0.0269,0.2167,0.182043,33.574,-387.052787,-387.043819,-387.042874,-387.087148,9
111039,CCC1C2CC1(O2)C=O,2.3204,76.78,-0.2489,-0.0406,0.2083,0.156913,32.787,-422.963956,-422.954905,-422.953961,-422.999035,9
111040,CCC1N2CC1(C2)C=O,1.7809,80.28,-0.2257,-0.0369,0.1888,0.170366,32.84,-403.075495,-403.066593,-403.065649,-403.110035,9
111041,CCN1C2CC1(C2)C=O,2.221,81.4,-0.228,-0.0367,0.1913,0.169629,33.136,-403.078693,-403.069852,-403.068908,-403.112779,9
111042,COC1C2CC1(C2)C=O,3.3787,77.82,-0.2419,-0.0269,0.215,0.158053,31.968,-422.971797,-422.963015,-422.962071,-423.006038,9
111043,COC1C2CC1(N2)C=O,1.3776,74.07,-0.2497,-0.0427,0.207,0.146797,31.207,-439.007344,-438.998847,-438.997903,-439.040759,9
111044,COC1C2CC1(O2)C=O,1.1854,70.14,-0.2507,-0.0469,0.2038,0.133388,30.983,-458.883516,-458.87495,-458.874006,-458.917208,9
111045,OCC1C2CC1(C2)C=O,4.0701,76.94,-0.2494,-0.0464,0.203,0.1598,31.368,-422.978935,-422.970814,-422.96987,-423.011644,9
111046,OCC1C2CC1(N2)C=O,2.6451,73.12,-0.2464,-0.0553,0.1911,0.148174,30.8,-439.011594,-439.003526,-439.002582,-439.044303,9
111047,OCC1C2CC1(O2)C=O,2.8968,69.24,-0.2533,-0.0604,0.1929,0.134753,30.59,-458.887758,-458.879652,-458.878708,-458.920564,9
111048,OCC1N2CC1(C2)C=O,1.6559,73.33,-0.2365,-0.0433,0.1932,0.147402,31.208,-438.996194,-438.987721,-438.986777,-439.030175,9
111049,CCC12CC(C1)C2CO,1.2807,86.56,-0.2618,0.0732,0.335,0.205734,36.111,-388.240249,-388.230766,-388.229822,-388.274808,9
111050,CCC12CC(C1)C2OC,0.8244,87.07,-0.247,0.0939,0.3409,0.205188,35.773,-388.240194,-388.230683,-388.229739,-388.274831,9
111051,CCC12CC(O1)C2CO,1.5874,78.89,-0.2346,0.0678,0.3024,0.181099,35.213,-424.158994,-424.149567,-424.148623,-424.193576,9
111052,CCC12CC(O1)C2OC,2.2509,79.99,-0.2299,0.0904,0.3203,0.180318,34.856,-424.151688,-424.142215,-424.14127,-424.186404,9
111053,CCC12CN(C1)C2CO,2.905,82.39,-0.2339,0.0641,0.298,0.19479,34.899,-404.266715,-404.257539,-404.256595,-404.300977,9
111054,CCC1C2CC1(C2)OC,1.1921,86.43,-0.2431,0.0866,0.3296,0.205351,35.822,-388.237278,-388.227827,-388.226883,-388.271794,9
111055,CCC1C2CC1(CC)C2,0.2689,93.73,-0.2777,0.0928,0.3705,0.229109,37.423,-352.319898,-352.310157,-352.309213,-352.354715,9
111056,CCC1C2CC1(CC)O2,1.8751,86.28,-0.2288,0.0863,0.3151,0.204511,36.464,-388.236358,-388.226699,-388.225755,-388.271162,9
111057,CCC1C2CC1(CO)C2,1.4608,86.8,-0.2629,0.0745,0.3374,0.205701,36.121,-388.238913,-388.229389,-388.228445,-388.273535,9
111058,CCC1C2CC1(CO)O2,2.3383,78.9,-0.2407,0.0705,0.3113,0.181476,34.872,-424.157063,-424.147809,-424.146864,-424.191433,9
111059,CCC1N2CC1(C2)OC,1.7555,82.92,-0.2389,0.081,0.32,0.193823,34.989,-404.265604,-404.256224,-404.255279,-404.300205,9
111060,CCC1N2CC1(CO)C2,2.9676,82.94,-0.2218,0.0619,0.2837,0.194476,35.2,-404.26515,-404.255913,-404.254968,-404.29914,9
111061,COC12CC(C1)C2CO,2.8768,79.13,-0.2516,0.084,0.3355,0.182586,34.134,-424.160973,-424.151988,-424.151044,-424.194929,9
111062,COC12CN(C1)C2CO,3.1334,75.82,-0.2517,0.0633,0.315,0.170883,33.357,-440.18721,-440.178245,-440.177301,-440.221412,9
111063,COC1C2CC1(C2)OC,1.4965,79.77,-0.2409,0.0939,0.3349,0.181444,34.201,-424.157916,-424.148664,-424.14772,-424.192261,9
111064,COC1C2CC1(CO)C2,1.9467,79.72,-0.2479,0.0748,0.3227,0.181892,34.462,-424.160027,-424.150765,-424.149821,-424.194433,9
111065,COC1C2CC1(CO)N2,3.2157,76.47,-0.2446,0.0758,0.3204,0.170628,33.499,-440.197648,-440.188599,-440.187655,-440.23189,9
111066,COC1C2CC1(CO)O2,2.6385,72.51,-0.2432,0.0644,0.3076,0.157421,33.271,-460.075462,-460.066401,-460.065457,-460.109712,9
111067,OCC1C2CC1(CO)C2,1.1974,79.34,-0.2584,0.0656,0.324,0.182438,34.813,-424.159213,-424.149953,-424.149009,-424.193605,9
111068,OCC1C2CC1(CO)O2,3.3603,71.8,-0.2411,0.0625,0.3036,0.15798,33.595,-460.076805,-460.067756,-460.066812,-460.111154,9
111069,OCC1N2CC1(CO)C2,3.9383,75.54,-0.2338,0.061,0.2948,0.171248,33.67,-440.186356,-440.17736,-440.176415,-440.220615,9
111070,CCC1C2CC(=O)C1O2,3.0721,74.32,-0.2306,-0.0192,0.2114,0.159464,31.157,-423.021635,-423.013504,-423.01256,-423.054723,9
111071,CCC1C2CC1C(=N)O2,3.2837,80.71,-0.2513,0.0342,0.2856,0.172721,31.478,-403.144651,-403.136626,-403.135682,-403.177405,9
111072,CCC1C2CC1C(=O)C2,3.2362,82.71,-0.2298,-0.0021,0.2276,0.183875,32.421,-387.10482,-387.096558,-387.095613,-387.137819,9
111073,CCC1C2CC1C(=O)N2,3.8779,79.11,-0.236,0.024,0.26,0.172718,31.943,-403.162228,-403.154088,-403.153144,-403.19501,9
111074,CCC1C2CC1C(=O)O2,4.6395,75.19,-0.2589,0.0162,0.2751,0.160665,30.477,-423.046221,-423.038364,-423.03742,-423.078839,9
111075,CCC1C2CN1CC2=O,2.2748,79.07,-0.2165,-0.0104,0.2061,0.172377,31.533,-403.132056,-403.123981,-403.123037,-403.164815,9
111076,CCN1C2CC1C(=O)C2,3.4492,79.74,-0.2162,-0.0072,0.209,0.17148,31.969,-403.132189,-403.124013,-403.123069,-403.165026,9
111077,COC1C2CC(=O)C1N2,3.7417,71.84,-0.2277,-0.0104,0.2173,0.148338,30.149,-439.059011,-439.051058,-439.050114,-439.091859,9
111078,COC1C2CC(=O)C1O2,2.9255,67.9,-0.2309,-0.0202,0.2107,0.135456,29.551,-458.93961,-458.931701,-458.930756,-458.97251,9
111079,COC1C2CC1C(=N)O2,3.3605,74.13,-0.2472,0.0288,0.2761,0.148589,29.943,-439.060312,-439.05248,-439.051536,-439.09289,9
111080,COC1C2CC1C(=O)C2,2.4074,76.22,-0.2329,-0.0084,0.2245,0.159782,30.879,-423.021443,-423.013418,-423.012474,-423.054168,9
111081,COC1C2CC1C(=O)N2,4.1151,72.66,-0.2425,0.021,0.2635,0.148547,30.471,-439.079147,-439.071188,-439.070244,-439.111738,9
111082,COC1C2CC1C(=O)O2,4.401,68.73,-0.2586,0.0106,0.2693,0.13649,28.95,-458.961925,-458.95424,-458.953296,-458.994453,9
111083,OCC1C2CC(=O)C1O2,1.8685,67.04,-0.2377,-0.027,0.2107,0.136062,29.892,-458.940139,-458.932239,-458.931295,-458.973144,9
111084,OCC1C2CC1C(=N)O2,3.7657,73.62,-0.2526,0.0316,0.2843,0.149322,30.143,-439.064291,-439.056498,-439.055554,-439.096888,9
111085,OCC1C2CC1C(=O)C2,3.6172,75.62,-0.2316,-0.0036,0.228,0.160439,31.12,-423.024802,-423.016769,-423.015825,-423.057622,9
111086,OCC1C2CC1C(=O)N2,4.2389,72.06,-0.2357,0.022,0.2577,0.149335,30.596,-439.082372,-439.074463,-439.073519,-439.115053,9
111087,OCC1C2CC1C(=O)O2,5.3561,68.14,-0.2609,0.0139,0.2749,0.137212,29.152,-458.965695,-458.958051,-458.957107,-458.99823,9
111088,OCC1C2CN1CC2=O,1.612,71.74,-0.2287,-0.0191,0.2096,0.149527,29.7,-439.054236,-439.046666,-439.045722,-439.086503,9
111089,CC1=CC2CC1C2CO,1.1086,84.55,-0.2119,0.0256,0.2375,0.182964,33.786,-387.054201,-387.04549,-387.044546,-387.087546,9
111090,CC1=CC2OC1C2CO,1.5664,76.72,-0.2245,0.0095,0.2339,0.158594,32.547,-422.973714,-422.965117,-422.964173,-423.007023,9
111091,CCC1C2CC1C(C)=C2,0.3115,91.71,-0.2107,0.0274,0.2381,0.206424,35.07,-351.134338,-351.125417,-351.124473,-351.167759,9
111092,CCC1C2OC1C(C)=C2,1.8485,83.92,-0.2237,0.0115,0.2353,0.182028,33.814,-387.053763,-387.044969,-387.044025,-387.087171,9
111093,COC1C2CC1C(C)=C2,0.8979,85.37,-0.2148,0.0245,0.2392,0.182494,33.429,-387.054561,-387.045871,-387.044927,-387.087801,9
111094,COC1C2NC1C(C)=C2,2.1295,81.73,-0.2082,0.0139,0.222,0.17108,32.694,-403.089965,-403.081337,-403.080393,-403.123304,9
111095,COC1C2OC1C(C)=C2,2.6364,77.8,-0.2283,0.0095,0.2378,0.15795,32.191,-422.96829,-422.959688,-422.958743,-423.001696,9
111096,CC1CC2CC1C2CO,1.3197,85.46,-0.2603,0.0781,0.3385,0.207431,34.771,-388.277384,-388.268555,-388.267611,-388.310752,9
111097,CC1CC2OC1C2CO,1.3271,77.88,-0.2413,0.0767,0.318,0.183292,33.448,-424.201056,-424.192399,-424.191455,-424.234267,9
111098,CC1OC2CC1C2CO,2.1277,78.51,-0.2339,0.0726,0.3065,0.18314,33.478,-424.197176,-424.188564,-424.18762,-424.230415,9
111099,CCC1C2CC(C)C1O2,1.7821,84.51,-0.2389,0.0791,0.318,0.206683,34.82,-388.276345,-388.267412,-388.266468,-388.309921,9
111100,CCC1C2CC(O)C1O2,1.8134,77.26,-0.2423,0.0663,0.3086,0.183258,33.517,-424.202989,-424.194368,-424.193424,-424.236256,9
111101,CCC1C2CC1C(C)C2,0.0856,92.39,-0.2777,0.0914,0.3692,0.230905,36.052,-352.356875,-352.347847,-352.346903,-352.390295,9
111102,CCC1C2CC1C(C)O2,1.605,85.49,-0.2311,0.0901,0.3212,0.20648,34.812,-388.277239,-388.268369,-388.267425,-388.310754,9
111103,CCC1C2CC1C(O)C2,1.2117,85.28,-0.2558,0.0832,0.339,0.207426,34.801,-388.282593,-388.273833,-388.272889,-388.315828,9
111104,COC1C2CC(C)C1O2,1.7305,77.98,-0.2437,0.0741,0.3177,0.182976,33.037,-424.197874,-424.18923,-424.188286,-424.231147,9
111105,COC1C2CC(O)C1O2,2.4137,70.37,-0.2374,0.0603,0.2978,0.159919,31.313,-460.125461,-460.117315,-460.116371,-460.158482,9
111106,COC1C2CC1C(C)C2,0.9786,85.72,-0.2426,0.0929,0.3355,0.206897,34.469,-388.273748,-388.264924,-388.26398,-388.307016,9
111107,COC1C2CC1C(C)O2,0.8319,78.82,-0.2264,0.0858,0.3122,0.182622,33.165,-424.193094,-424.1845,-424.183556,-424.226168,9
111108,COC1C2CC1C(O)C2,1.988,78.58,-0.2414,0.0784,0.3198,0.183402,33.226,-424.199076,-424.19053,-424.189585,-424.232117,9
111109,OCC1C2CC(O)C1O2,2.7955,70.27,-0.2442,0.0646,0.3087,0.159901,32.201,-460.123036,-460.114653,-460.113709,-460.156146,9
111110,OCC1C2CC1C(O)C2,0.9218,78.31,-0.2551,0.0788,0.3338,0.183966,33.526,-424.202982,-424.194425,-424.193481,-424.236112,9
111111,CCC1C2CC1C1CC21,0.1457,88.62,-0.2475,0.0958,0.3433,0.208391,32.838,-351.117221,-351.109293,-351.108348,-351.149554,9
111112,CCC1C2CC1C1OC21,1.7976,80.91,-0.2508,0.0916,0.3425,0.18424,31.234,-387.043523,-387.035846,-387.034902,-387.075704,9
111113,CCC1C2CC1N1CC21,1.5536,85.26,-0.2232,0.091,0.3143,0.19665,31.993,-367.154417,-367.146612,-367.145668,-367.186684,9
111114,CCC1C2OC1C1CC21,1.5698,80.92,-0.24,0.0896,0.3296,0.184076,31.559,-387.039189,-387.031434,-387.03049,-387.071353,9
111115,CCC1C2OC1C1NC21,1.4201,77.57,-0.2331,0.079,0.3121,0.172503,30.771,-403.079496,-403.071872,-403.070927,-403.111596,9
111116,CCC1C2OC1C1OC21,0.2764,73.33,-0.2399,0.0711,0.311,0.159697,30.048,-422.961535,-422.953993,-422.953049,-422.993617,9
111117,CCN1C2CC1C1OC21,1.6505,78.54,-0.2066,0.0779,0.2844,0.171714,30.758,-403.076153,-403.068477,-403.067533,-403.108711,9
111118,COC1C2CC1C1CC21,0.9664,81.88,-0.2402,0.0946,0.3348,0.184552,31.198,-387.033886,-387.026206,-387.025262,-387.065939,9
111119,COC1C2CC1C1NC21,1.6008,78.39,-0.2222,0.0823,0.3045,0.173009,30.418,-403.075792,-403.068254,-403.06731,-403.10775,9
111120,COC1C2CC1C1OC21,1.393,74.17,-0.2434,0.0882,0.3316,0.160231,29.677,-422.959765,-422.952319,-422.951375,-422.991689,9
111121,COC1C2CC1N1CC21,1.3121,78.44,-0.2192,0.0868,0.3059,0.172797,30.375,-403.06979,-403.062238,-403.061294,-403.10174,9
111122,COC1C2NC1C1NC21,2.6943,74.99,-0.2259,0.0746,0.3005,0.16134,29.751,-419.109984,-419.102501,-419.101557,-419.142038,9
111123,COC1C2NC1C1OC21,1.361,70.75,-0.2329,0.0728,0.3057,0.148577,29.025,-438.992627,-438.985238,-438.984294,-439.024631,9
111124,COC1C2OC1C1CC21,2.4316,74.3,-0.2411,0.0849,0.3261,0.160021,29.971,-422.949329,-422.941773,-422.940829,-422.981407,9
111125,COC1C2OC1C1NC21,2.2497,70.91,-0.2317,0.073,0.3047,0.148425,29.196,-438.989804,-438.982391,-438.981446,-439.021788,9
111126,COC1C2OC1C1OC21,1.0208,66.77,-0.2401,0.068,0.3081,0.135633,28.458,-458.871648,-458.864328,-458.863384,-458.903599,9
111127,OCC1C2CC1C1CC21,1.3466,81.69,-0.2483,0.0775,0.3259,0.184977,31.535,-387.037628,-387.029921,-387.028977,-387.069822,9
111128,OCC1C2CC1C1NC21,1.8182,78.24,-0.2226,0.0797,0.3023,0.173518,30.697,-403.07921,-403.071651,-403.070707,-403.111316,9
111129,OCC1C2CC1C1OC21,2.7395,73.95,-0.2515,0.074,0.3256,0.160785,29.938,-422.963468,-422.956007,-422.955063,-422.99553,9
111130,OCC1C2CC1N1CC21,2.5908,78.37,-0.2238,0.0727,0.2965,0.173325,30.641,-403.074582,-403.067006,-403.066062,-403.106734,9
111131,OCC1C2OC1C1CC21,1.1415,73.9,-0.2404,0.0758,0.3163,0.160736,30.252,-422.959862,-422.952315,-422.951371,-422.991909,9
111132,OCC1C2OC1C1NC21,0.9841,70.54,-0.2342,0.0762,0.3104,0.149103,29.482,-438.999818,-438.992396,-438.991452,-439.031807,9
111133,OCC1C2OC1C1OC21,1.4536,66.3,-0.2412,0.0655,0.3067,0.136268,28.763,-458.881754,-458.874414,-458.87347,-458.913734,9
111134,CC1(C)C2CC1C2CO,1.4177,86.82,-0.2595,0.0783,0.3378,0.205196,36.939,-388.220199,-388.210685,-388.209741,-388.254304,9
111135,CC1(C)C2OC1C2CO,3.1369,79.39,-0.2363,0.0695,0.3057,0.180124,36.022,-424.139489,-424.12995,-424.129006,-424.174719,9
111136,CC1(O)C2CC1C2CO,2.0401,79.55,-0.2489,0.0727,0.3216,0.181359,35.825,-424.160056,-424.150853,-424.149909,-424.193759,9
111137,CC1(O)C2OC1C2CO,3.0931,72.06,-0.2385,0.0612,0.2997,0.156423,34.867,-460.075913,-460.066692,-460.065748,-460.110275,9
111138,CCC1C2CC1C2(C)C,0.0814,93.99,-0.2797,0.0921,0.3718,0.228624,38.312,-352.30679,-352.296911,-352.295967,-352.341446,9
111139,CCC1C2CC1C2(C)O,1.3665,86.5,-0.253,0.0763,0.3293,0.205012,37.111,-388.240677,-388.231205,-388.23026,-388.274595,9
111140,CCC1C2OC1C2(C)C,1.7527,86.67,-0.2344,0.0901,0.3245,0.20382,37.23,-388.229624,-388.219966,-388.219021,-388.263699,9
111141,CCC1C2OC1C2(C)O,1.8882,79.01,-0.2521,0.0756,0.3277,0.18076,35.389,-424.164055,-424.154943,-424.153999,-424.197649,9
111142,CCN1C2CC1C2(C)O,1.9669,84.18,-0.2016,0.0736,0.2752,0.192436,36.628,-404.26054,-404.251082,-404.250138,-404.294681,9
111143,COC1C2CC1C2(C)C,1.097,87.02,-0.2453,0.0909,0.3362,0.20481,36.61,-388.226966,-388.217411,-388.216467,-388.261073,9
111144,COC1C2CC1C2(C)O,2.3958,79.65,-0.2455,0.0744,0.3199,0.181063,35.447,-424.15952,-424.150329,-424.149385,-424.193059,9
111145,COC1C2NC1C2(C)O,2.3866,76.0,-0.2314,0.0622,0.2936,0.169769,34.808,-440.188325,-440.179197,-440.178252,-440.222394,9
111146,COC1C2OC1C2(C)C,2.5928,79.93,-0.2338,0.0851,0.3189,0.179739,35.614,-424.140955,-424.131497,-424.130553,-424.175008,9
111147,COC1C2OC1C2(C)O,2.4243,72.34,-0.2485,0.0692,0.3177,0.156633,33.783,-460.07431,-460.065402,-460.064458,-460.107847,9
111148,CCC1C2CC1C21CC1,0.1662,91.41,-0.2628,0.0956,0.3584,0.206326,34.549,-351.08738,-351.078728,-351.077784,-351.120571,9
111149,CCC1C2CC1C21CO1,1.91,83.44,-0.253,0.0908,0.3438,0.182556,32.861,-387.014078,-387.005702,-387.004758,-387.047098,9
111150,CCC1C2OC1C21CC1,1.7765,84.11,-0.2318,0.0867,0.3184,0.181561,33.536,-387.000299,-386.991709,-386.990765,-387.033491,9
111151,CCC1C2OC1C21CN1,2.6065,80.3,-0.2365,0.077,0.3135,0.170356,32.604,-403.04138,-403.032979,-403.032035,-403.074405,9
111152,CCC1C2OC1C21CO1,3.174,76.35,-0.2443,0.0737,0.3181,0.157719,31.796,-422.923678,-422.915405,-422.914461,-422.956618,9
111153,CCN1C2CC1C21CN1,1.4396,84.2,-0.2165,0.0761,0.2926,0.182803,33.14,-383.157606,-383.14918,-383.148236,-383.190705,9
111154,CCN1C2CC1C21CO1,1.4409,80.25,-0.2243,0.078,0.3023,0.170113,32.382,-403.042197,-403.033878,-403.032933,-403.0752,9
111155,COC1C2CC1C21CC1,1.0323,84.51,-0.2453,0.0969,0.3422,0.182464,32.861,-387.006873,-386.998464,-386.99752,-387.039834,9
111156,COC1C2CC1C21CN1,2.3808,80.56,-0.2365,0.0819,0.3184,0.171351,31.925,-403.048479,-403.040248,-403.039303,-403.081299,9
111157,COC1C2CC1C21CO1,2.2248,76.58,-0.25,0.0917,0.3416,0.158669,31.169,-422.931849,-422.923731,-422.922787,-422.964602,9
111158,COC1C2NC1C21NC1,2.2061,77.16,-0.2389,0.0718,0.3107,0.159916,31.36,-419.07672,-419.068555,-419.067611,-419.109763,9
111159,COC1C2NC1C21CO1,1.04,73.06,-0.2408,0.0775,0.3183,0.147256,30.61,-438.958051,-438.949996,-438.949052,-438.991078,9
111160,COC1C2OC1C21CC1,2.6238,77.34,-0.2312,0.0823,0.3135,0.157534,31.881,-422.912016,-422.903619,-422.902675,-422.945207,9
111161,COC1C2OC1C21CN1,3.5913,73.54,-0.2372,0.0736,0.3108,0.146292,30.966,-438.952066,-438.943851,-438.942907,-438.985094,9
111162,COC1C2OC1C21CO1,3.784,69.6,-0.244,0.0665,0.3105,0.133587,30.191,-458.833539,-458.825443,-458.824499,-458.866489,9
111163,OCC1C2CC1C21CC1,1.3391,84.42,-0.2598,0.0764,0.3362,0.182922,33.244,-387.00691,-386.998477,-386.997533,-387.039981,9
111164,OCC1C2CC1C21CN1,1.6713,80.49,-0.2369,0.074,0.3109,0.171836,32.299,-403.049632,-403.041378,-403.040434,-403.082565,9
111165,OCC1C2CC1C21CO1,2.4623,76.51,-0.2544,0.0717,0.3261,0.159131,31.545,-422.933683,-422.92553,-422.924586,-422.966594,9
111166,OCC1C2CN1C21CC1,2.5526,80.4,-0.2397,0.0727,0.3124,0.171569,32.23,-403.037433,-403.029304,-403.02836,-403.070144,9
111167,OCC1C2NC1C21CN1,2.053,76.63,-0.2334,0.0689,0.3022,0.16044,31.678,-419.085928,-419.077735,-419.076791,-419.118856,9
111168,OCC1C2NC1C21CO1,1.3059,72.79,-0.241,0.072,0.313,0.147797,30.894,-438.969652,-438.961583,-438.960639,-439.002494,9
111169,OCC1C2OC1C21CC1,1.7188,76.61,-0.2363,0.0669,0.3031,0.15827,32.266,-422.920242,-422.911877,-422.910933,-422.953315,9
111170,OCC1C2OC1C21CN1,1.9254,72.92,-0.2414,0.0635,0.3049,0.147048,31.343,-438.961316,-438.953133,-438.952189,-438.994234,9
111171,OCC1C2OC1C21CO1,2.8937,69.3,-0.2457,0.0702,0.3159,0.134328,30.5,-458.843512,-458.83545,-458.834506,-458.876325,9
111172,CCC1C2CC1C2C#C,0.6992,89.86,-0.2527,0.0458,0.2985,0.182225,34.415,-349.872714,-349.86391,-349.862966,-349.906267,9
111173,CCC1C2CC1C2C#N,4.155,84.22,-0.3036,0.0258,0.3294,0.171982,32.32,-365.981365,-365.972906,-365.971962,-366.014803,9
111174,CCC1C2CN1C2C#C,1.6413,86.65,-0.2293,0.0263,0.2555,0.170527,33.663,-365.896754,-365.888059,-365.887115,-365.930214,9
111175,CCC1C2CN1C2C#N,4.3143,81.0,-0.2509,0.0049,0.2558,0.160184,31.631,-382.003084,-381.99473,-381.993786,-382.036411,9
111176,CCC1C2NC1C2C#N,2.9305,80.96,-0.259,0.016,0.275,0.160248,31.731,-382.015876,-382.007456,-382.006512,-382.049304,9
111177,CCC1C2OC1C2C#C,1.4438,82.11,-0.2432,0.0331,0.2763,0.157378,33.373,-385.787149,-385.778416,-385.777472,-385.820707,9
111178,CCC1C2OC1C2C#N,2.4795,76.74,-0.2647,0.0114,0.2761,0.147048,31.346,-401.893766,-401.885369,-401.884425,-401.927185,9
111179,CCN1C2CC1C2C#N,3.3242,81.63,-0.2271,0.0157,0.2428,0.159403,31.998,-382.002973,-381.994539,-381.993594,-382.036353,9
111180,CNC1C2OC1C2C#N,2.7658,73.9,-0.2344,0.0114,0.2458,0.135949,30.629,-417.933195,-417.924958,-417.924013,-417.966342,9
111181,COC1C2CC1C2C#C,0.86,83.0,-0.2487,0.0432,0.2919,0.158317,32.762,-385.792215,-385.783645,-385.7827,-385.825541,9
111182,COC1C2CC1C2C#N,3.5694,77.5,-0.2659,0.0231,0.2889,0.148065,30.67,-401.900448,-401.89222,-401.891275,-401.933656,9
111183,COC1C2NC1C2C#C,1.7206,79.73,-0.2402,0.0336,0.2738,0.146483,32.164,-401.820713,-401.812174,-401.81123,-401.854165,9
111184,COC1C2NC1C2C#N,2.3144,74.37,-0.2589,0.0126,0.2715,0.136159,30.134,-417.927651,-417.919443,-417.918499,-417.960985,9
111185,COC1C2OC1C2C#C,2.294,75.45,-0.2415,0.0301,0.2716,0.133343,31.747,-421.698685,-421.690162,-421.689218,-421.732176,9
111186,COC1C2OC1C2C#N,2.0132,70.23,-0.2626,0.0082,0.2708,0.122957,29.748,-437.804914,-437.796712,-437.795768,-437.838302,9
111187,OCC1C2CC1C2C#C,1.8123,82.99,-0.2526,0.0454,0.2981,0.158795,33.116,-385.791911,-385.783311,-385.782367,-385.82538,9
111188,OCC1C2CC1C2C#N,5.0302,77.35,-0.2751,0.0253,0.3004,0.148538,31.008,-401.900235,-401.891981,-401.891037,-401.933611,9
111189,OCC1C2CN1C2C#C,2.4374,79.34,-0.2415,0.0171,0.2587,0.14753,32.024,-401.81756,-401.809269,-401.808325,-401.850661,9
111190,OCC1C2CN1C2C#N,4.6871,73.72,-0.2628,-0.004,0.2588,0.137157,30.043,-417.92271,-417.914743,-417.913799,-417.95567,9
111191,OCC1C2NC1C2C#N,3.9362,73.61,-0.2587,0.0103,0.269,0.136915,30.463,-417.935025,-417.926837,-417.925893,-417.968322,9
111192,OCC1C2OC1C2C#C,1.3324,75.1,-0.2447,0.0326,0.2772,0.133949,32.085,-421.70654,-421.698017,-421.697073,-421.739981,9
111193,OCC1C2OC1C2C#N,3.5192,69.74,-0.2655,0.0107,0.2762,0.123612,30.045,-437.812792,-437.804614,-437.80367,-437.846079,9
111194,CCC1C2CC1C2C=O,2.4258,83.84,-0.245,-0.0249,0.2201,0.182132,33.233,-387.046988,-387.038142,-387.037198,-387.081075,9
111195,CCC1C2CC1N2C=O,4.1488,82.03,-0.2344,0.0153,0.2497,0.170637,32.452,-403.100166,-403.091485,-403.090541,-403.134029,9
111196,CCC1C2CN1C2C=O,3.3193,80.63,-0.2356,-0.0333,0.2023,0.170379,32.521,-403.070065,-403.061345,-403.060401,-403.103976,9
111197,CCC1C2OC1C2C=O,1.161,76.42,-0.2419,-0.0382,0.2037,0.15734,32.233,-422.960781,-422.952028,-422.951084,-422.994813,9
111198,CCN1C2CC1C2C=O,2.2605,82.1,-0.2228,-0.0233,0.1994,0.169187,32.88,-403.070887,-403.062078,-403.061134,-403.104938,9
111199,COC1C2CC1C2C=O,2.4504,77.15,-0.2447,-0.0291,0.2156,0.158251,31.578,-422.966472,-422.957864,-422.956919,-423.000364,9
111200,COC1C2CC1N2C=O,3.5404,75.29,-0.2382,0.0138,0.2519,0.146741,30.793,-439.018632,-439.010203,-439.009259,-439.052182,9
111201,COC1C2NC1C2C=O,2.4803,74.08,-0.2321,-0.0384,0.1937,0.146376,31.047,-438.994156,-438.985544,-438.9846,-439.028292,9
111202,COC1C2OC1C2C=O,1.917,69.92,-0.2438,-0.0431,0.2007,0.133224,30.667,-458.872211,-458.863602,-458.862658,-458.906447,9
111203,OCC1C2CC1C2C=O,4.1806,77.67,-0.2418,-0.0244,0.2174,0.1589,32.044,-422.965844,-422.957163,-422.956219,-423.000075,9
111204,OCC1C2CC1N2C=O,3.1487,74.56,-0.2398,0.0091,0.2489,0.147358,31.129,-439.018944,-439.010559,-439.009614,-439.052438,9
111205,OCC1C2CN1C2C=O,4.3592,73.27,-0.2485,-0.0395,0.209,0.147376,30.894,-438.990471,-438.982163,-438.981219,-439.024008,9
111206,OCC1C2OC1C2C=O,1.1876,69.35,-0.2425,-0.0378,0.2047,0.13393,30.941,-458.880291,-458.871746,-458.870802,-458.914184,9
111207,CCC1C2CC1C2CC,0.1382,93.94,-0.2849,0.0938,0.3787,0.229405,37.087,-352.311591,-352.301917,-352.300973,-352.346601,9
111208,CCC1C2CC1C2CO,1.6926,86.46,-0.2568,0.0728,0.3296,0.206201,35.757,-388.231782,-388.22239,-388.221446,-388.266488,9
111209,CCC1C2CC1C2OC,0.9444,87.08,-0.248,0.0954,0.3435,0.205578,35.376,-388.231954,-388.22257,-388.221626,-388.26656,9
111210,CCC1C2OC1C2CC,1.9289,86.38,-0.2328,0.0834,0.3163,0.204741,36.031,-388.227657,-388.218086,-388.217142,-388.262519,9
111211,CCC1C2OC1C2CO,2.9615,79.42,-0.2348,0.0675,0.3023,0.1813,34.733,-424.146389,-424.13704,-424.136095,-424.18113,9
111212,CCC1C2OC1C2OC,1.6937,79.74,-0.2371,0.0751,0.3122,0.180895,34.309,-424.146283,-424.136978,-424.136034,-424.180874,9
111213,CCN1C2CC1C2OC,1.8295,84.58,-0.2,0.0908,0.2908,0.192956,35.057,-404.254907,-404.245513,-404.244569,-404.289666,9
111214,COC1C2CC1C2CO,1.674,80.08,-0.2458,0.0736,0.3194,0.182129,34.107,-424.150792,-424.141585,-424.140641,-424.185475,9
111215,COC1C2CC1C2OC,1.7338,80.23,-0.2417,0.0936,0.3354,0.181715,33.71,-424.151282,-424.142159,-424.141215,-424.185572,9
111216,COC1C2NC1C2CO,2.074,76.54,-0.233,0.0675,0.3004,0.170782,33.496,-440.178178,-440.169102,-440.168157,-440.21279,9
111217,COC1C2NC1C2OC,2.6902,77.16,-0.2355,0.0832,0.3187,0.16992,33.074,-440.18078,-440.171671,-440.170727,-440.215259,9
111218,COC1C2OC1C2CO,3.5364,72.75,-0.2344,0.0645,0.2989,0.157202,33.119,-460.057903,-460.048733,-460.047789,-460.092742,9
111219,COC1C2OC1C2OC,2.7839,73.08,-0.236,0.069,0.305,0.156803,32.715,-460.057781,-460.048669,-460.047725,-460.092309,9
111220,OCC1C2CC1C2CO,2.6608,79.54,-0.256,0.0707,0.3267,0.182821,34.434,-424.151575,-424.142413,-424.141469,-424.186142,9
111221,OCC1C2CN1C2CO,2.6117,75.64,-0.246,0.0574,0.3034,0.172149,32.999,-440.18086,-440.172176,-440.171232,-440.214811,9
111222,OCC1C2OC1C2CO,2.5089,71.98,-0.2387,0.0621,0.3008,0.158052,33.426,-460.066447,-460.057361,-460.056416,-460.100997,9
111223,CCC1C2CC1C=CC2,0.253,89.93,-0.2282,0.0244,0.2525,0.208159,33.495,-351.158875,-351.150625,-351.149681,-351.191435,9
111224,CCC1C2CC1N=CO2,2.1172,77.85,-0.2423,0.0182,0.2605,0.173186,30.803,-403.146056,-403.138227,-403.137283,-403.178445,9
111225,CCC1C2CC=CC1O2,1.7944,81.63,-0.232,0.0052,0.2372,0.18407,32.065,-387.080028,-387.071963,-387.071019,-387.112623,9
111226,COC1C2CC1C=CC2,0.8353,83.55,-0.2262,0.0205,0.2467,0.184267,31.875,-387.076156,-387.068141,-387.067197,-387.108481,9
111227,COC1C2CC1N=CO2,2.2896,71.32,-0.2386,0.0135,0.2521,0.149199,29.226,-439.060516,-439.052914,-439.05197,-439.092647,9
111228,COC1C2CC=CC1O2,1.7062,75.39,-0.2357,0.0052,0.2409,0.160093,30.413,-422.997699,-422.989842,-422.988898,-423.030141,9
111229,OCC1C2CC1C=CC2,1.4869,82.95,-0.2281,0.0249,0.253,0.184724,32.201,-387.079426,-387.071387,-387.070443,-387.11188,9
111230,OCC1C2CC1N=CO2,2.7199,70.93,-0.2451,0.0176,0.2627,0.149815,29.447,-439.066199,-439.058619,-439.057675,-439.098428,9
111231,OCC1C2CC=CC1O2,1.5715,74.3,-0.2387,-0.0039,0.2348,0.160709,30.806,-422.999378,-422.991521,-422.990577,-423.031987,9
111232,CCC1C2CC1CCC2,0.0622,91.66,-0.2668,0.0841,0.351,0.232278,34.885,-352.365836,-352.357198,-352.356254,-352.398832,9
111233,CCC1C2CC1COC2,1.438,84.98,-0.2448,0.0866,0.3313,0.208039,33.326,-388.284062,-388.275631,-388.274687,-388.316998,9
111234,CCC1C2CC1OCC2,1.4146,84.83,-0.2311,0.0862,0.3173,0.208079,33.529,-388.282507,-388.274076,-388.273131,-388.315412,9
111235,CCC1C2OCOC1C2,1.4506,77.35,-0.2418,0.0817,0.3235,0.184205,31.906,-424.206314,-424.198187,-424.197243,-424.239156,9
111236,CCC1C2CCCC1O2,1.7574,83.58,-0.2338,0.0778,0.3116,0.208314,33.467,-388.289577,-388.281063,-388.280119,-388.322766,9
111237,CCC1C2CN1CCO2,0.2938,81.41,-0.2091,0.0804,0.2895,0.196332,32.736,-404.311242,-404.302939,-404.301995,-404.344034,9
111238,CCC1C2COCC1O2,1.4526,77.21,-0.2333,0.0757,0.309,0.184069,31.92,-424.207643,-424.199406,-424.198462,-424.240495,9
111239,COC1C2CC1CCC2,1.0515,85.11,-0.2399,0.0842,0.3241,0.208189,33.371,-388.282527,-388.274087,-388.273143,-388.315345,9
111240,COC1C2CC1COC2,1.3472,78.45,-0.2481,0.0874,0.3355,0.184045,31.758,-424.200367,-424.192159,-424.191215,-424.233081,9
111241,COC1C2CC1OCC2,0.499,78.25,-0.2247,0.0904,0.3151,0.184007,32.015,-424.19867,-424.190422,-424.189478,-424.231403,9
111242,COC1C2CC1OCO2,1.2783,70.98,-0.2366,0.0846,0.3212,0.16007,30.488,-460.119024,-460.111076,-460.110132,-460.15153,9
111243,COC1C2CCCC1O2,1.8226,77.33,-0.2363,0.0789,0.3152,0.184375,31.816,-424.209089,-424.200837,-424.199893,-424.242036,9
111244,COC1C2COCC1N2,3.2476,74.88,-0.2271,0.0667,0.2937,0.172724,31.025,-440.237676,-440.229409,-440.228465,-440.270915,9
111245,COC1C2COCC1O2,2.0896,71.15,-0.2332,0.0705,0.3037,0.159828,30.359,-460.122527,-460.114392,-460.113448,-460.155493,9
111246,OCC1C2CC1CCC2,1.2358,84.67,-0.259,0.0783,0.3373,0.208776,33.653,-388.286592,-388.27813,-388.277186,-388.319529,9
111247,OCC1C2CC1COC2,2.4476,78.01,-0.2446,0.0735,0.3181,0.184576,32.062,-424.204689,-424.196453,-424.195509,-424.237528,9
111248,OCC1C2CC1OCC2,2.5921,77.74,-0.2315,0.0735,0.3051,0.184603,32.284,-424.202078,-424.193831,-424.192887,-424.234886,9
111249,OCC1C2OCOC1C2,2.4868,69.65,-0.2437,0.0756,0.3193,0.161638,30.031,-460.127251,-460.119695,-460.118751,-460.159341,9
111250,OCC1C2CCCC1O2,2.7648,76.58,-0.2346,0.0664,0.301,0.184924,32.169,-424.209215,-424.200923,-424.199979,-424.24233,9
111251,OCC1C2CN1CCO2,2.1359,74.01,-0.2245,0.0721,0.2966,0.173708,30.747,-440.234419,-440.226669,-440.225725,-440.26668,9
111252,OCC1C2COCC1O2,0.3763,69.92,-0.2398,0.0543,0.2942,0.160661,30.713,-460.126853,-460.118818,-460.117873,-460.159619,9
111253,CC12CC1C(CO)C2=O,3.8468,76.24,-0.2437,-0.0198,0.2238,0.158241,33.709,-423.017429,-423.008345,-423.007401,-423.051289,9
111254,CC12CN1C(CO)C2=O,2.7641,73.21,-0.2451,-0.0275,0.2175,0.146065,33.16,-439.054366,-439.045268,-439.044324,-439.088491,9
111255,CC12NC1C(CO)C2=O,4.5383,72.75,-0.2385,-0.026,0.2125,0.146472,33.157,-439.052725,-439.043699,-439.042754,-439.086588,9
111256,CC12OC1C(CO)C2=O,3.4099,68.92,-0.2477,-0.0365,0.2112,0.133674,32.434,-458.936041,-458.927099,-458.926155,-458.969881,9
111257,CCC1C2CC2(C)C1=O,2.9711,83.73,-0.231,-0.0066,0.2244,0.18114,35.409,-387.095813,-387.086253,-387.085309,-387.130253,9
111258,CCC1C2CC2(O)C1=O,2.4372,76.85,-0.2389,-0.0124,0.2265,0.157776,34.025,-423.017757,-423.008622,-423.007677,-423.051838,9
111259,CCC1C2NC2(C)C1=O,3.5357,80.29,-0.2289,-0.014,0.2149,0.169483,34.737,-403.131403,-403.121958,-403.121014,-403.165747,9
111260,CCC1C2OC2(C)C1=O,2.6518,76.36,-0.2358,-0.0247,0.2111,0.156681,34.027,-423.015061,-423.005696,-423.004751,-423.049387,9
111261,CCC1N2CC2(C)C1=O,1.9947,80.56,-0.2361,-0.0186,0.2175,0.169256,34.621,-403.134323,-403.124859,-403.123915,-403.168817,9
111262,CCN1C2CC2(C)C1=O,3.4964,80.67,-0.2268,0.0205,0.2473,0.1699,34.421,-403.151479,-403.142096,-403.141152,-403.185939,9
111263,CCN1C2CC2(O)C1=N,2.9659,77.92,-0.2164,0.0185,0.2349,0.158333,34.183,-419.165516,-419.156424,-419.155479,-419.199427,9
111264,CCN1C2CC2(O)C1=O,3.2703,73.11,-0.224,0.0075,0.2315,0.146362,33.15,-439.070162,-439.061187,-439.060243,-439.104152,9
111265,CNC1C2NC2(C)C1=O,4.3139,77.56,-0.2161,-0.0169,0.1992,0.158287,34.01,-419.167475,-419.158149,-419.157205,-419.201729,9
111266,CNC1C2OC2(C)C1=O,3.2819,73.77,-0.2214,-0.0279,0.1935,0.145403,33.35,-439.05011,-439.040842,-439.039898,-439.084378,9
111267,COC1C2CC2(C)C1=O,2.2138,77.29,-0.2208,-0.0136,0.2072,0.157242,33.772,-423.009709,-423.000356,-422.999412,-423.044062,9
111268,COC1C2CC2(O)C1=O,1.659,70.71,-0.2301,-0.0161,0.214,0.133921,32.289,-458.932161,-458.92331,-458.922365,-458.966023,9
111269,COC1C2NC2(C)C1=O,3.1755,73.89,-0.2202,-0.0222,0.198,0.145387,33.138,-439.04018,-439.030913,-439.029969,-439.074502,9
111270,COC1C2OC2(C)C1=O,2.6259,69.96,-0.2269,-0.0324,0.1945,0.132593,32.425,-458.923192,-458.914012,-458.913068,-458.957473,9
111271,OCC1C2CC2(O)C1=O,2.8157,69.34,-0.2488,-0.0268,0.222,0.13462,32.531,-458.938599,-458.929828,-458.928884,-458.972299,9
111272,CC12CC1C(CO)C2O,2.0627,78.63,-0.2374,0.061,0.2984,0.182107,35.755,-424.194899,-424.185638,-424.184694,-424.228405,9
111273,CC12CN1C(CO)C2O,3.6141,74.97,-0.2403,0.054,0.2944,0.169748,35.545,-440.231685,-440.222174,-440.221229,-440.265799,9
111274,CC12NC1C(CO)C2O,4.1207,74.62,-0.2333,0.0644,0.2977,0.171356,34.346,-440.239854,-440.23098,-440.230035,-440.273062,9
111275,CC12OC1C(CO)C2O,2.2225,71.45,-0.2431,0.0581,0.3012,0.157714,34.312,-460.119476,-460.110429,-460.109485,-460.152847,9
111276,CC1C(CO)C2CC12C,1.0613,85.69,-0.242,0.0756,0.3176,0.204661,37.817,-388.264381,-388.254426,-388.253481,-388.298675,9
111277,CC1C(CO)C2CC12O,2.0862,78.14,-0.2459,0.073,0.3189,0.18099,36.719,-424.186973,-424.177287,-424.176343,-424.221005,9
111278,CC1C(CO)C2NC12C,2.6955,82.01,-0.2207,0.0657,0.2865,0.193225,37.137,-404.306118,-404.296247,-404.295303,-404.340502,9
111279,CC1C(CO)C2OC12C,0.7088,78.49,-0.2432,0.0745,0.3177,0.180424,36.343,-424.192955,-424.183213,-424.182269,-424.227178,9
111280,CC1C(CO)N2CC12C,2.7433,81.68,-0.2352,0.0694,0.3045,0.193416,36.741,-404.305877,-404.296175,-404.295231,-404.340046,9
111281,CCC1C(O)C2(C)CN12,1.769,82.37,-0.2253,0.0643,0.2896,0.192836,37.027,-404.310887,-404.301,-404.300056,-404.345438,9
111282,CCC1C2CC2(C)C1C,0.2924,92.95,-0.2404,0.0842,0.3246,0.228117,39.049,-352.343486,-352.333298,-352.332354,-352.378073,9
111283,CCC1C2CC2(C)C1O,1.5443,85.64,-0.2482,0.0657,0.3139,0.204671,37.838,-388.271711,-388.261776,-388.260831,-388.306022,9
111284,CCC1C2CC2(O)C1C,1.4356,85.48,-0.2286,0.0767,0.3052,0.20463,37.762,-388.266959,-388.25715,-388.256206,-388.30118,9
111285,CCC1C2CC2(O)C1O,1.3839,78.13,-0.2371,0.0651,0.3022,0.181235,36.524,-424.194208,-424.184677,-424.183733,-424.228083,9
111286,CCC1C2NC2(C)C1O,2.7226,82.33,-0.2314,0.0725,0.3039,0.193823,36.45,-404.316069,-404.306559,-404.305614,-404.349997,9
111287,CCC1C2OC2(C)C1C,1.7178,85.82,-0.2424,0.0854,0.3277,0.203873,37.608,-388.272222,-388.262223,-388.261278,-388.306742,9
111288,CCC1C2OC2(C)C1O,1.9072,78.44,-0.2452,0.0786,0.3238,0.180837,35.911,-424.200542,-424.191042,-424.190098,-424.234543,9
111289,CCN1C2CC2(O)C1C,0.7174,82.79,-0.199,0.0746,0.2737,0.192495,37.083,-404.300573,-404.290907,-404.289962,-404.334638,9
111290,COC1C2CC2(C)C1C,1.1144,86.5,-0.2391,0.0795,0.3186,0.204114,37.442,-388.261434,-388.251397,-388.250453,-388.296029,9
111291,COC1C2CC2(C)C1O,1.2999,79.24,-0.2411,0.0743,0.3154,0.181177,35.816,-424.190677,-424.18113,-424.180186,-424.224787,9
111292,COC1C2CC2(O)C1C,2.2144,79.03,-0.2337,0.0742,0.3079,0.180632,36.144,-424.184177,-424.174542,-424.173598,-424.218327,9
111293,COC1C2CC2(O)C1O,2.1185,71.81,-0.2354,0.0724,0.3078,0.157583,34.607,-460.112713,-460.103529,-460.102585,-460.146415,9
111294,COC1C2NC2(C)C1C,2.2426,83.35,-0.2197,0.0733,0.293,0.1926,36.667,-404.299291,-404.28942,-404.288476,-404.333692,9
111295,COC1C2NC2(C)C1O,2.5558,75.91,-0.2262,0.0701,0.2963,0.169852,34.799,-440.230401,-440.221117,-440.220173,-440.264117,9
111296,COC1C2OC2(C)C1C,2.6848,79.32,-0.2378,0.078,0.3158,0.179738,36.003,-424.185479,-424.175661,-424.174717,-424.219924,9
111297,COC1C2OC2(C)C1O,2.321,72.01,-0.2346,0.077,0.3115,0.156919,34.225,-460.114406,-460.105158,-460.104214,-460.148147,9
111298,OCC1C2CC2(O)C1O,2.9345,71.2,-0.2295,0.0586,0.2881,0.158502,34.507,-460.117199,-460.108317,-460.107373,-460.15031,9
111299,CC1(C)C(CO)C2CN12,2.4224,81.59,-0.2273,0.0684,0.2957,0.192886,36.934,-404.3006,-404.290952,-404.290008,-404.334571,9
111300,CC1(C)C2CC2C1CO,1.1873,85.04,-0.2493,0.0748,0.3241,0.204787,37.673,-388.261188,-388.251522,-388.250578,-388.294933,9
111301,CC1(C)C2CN2C1CO,2.5306,81.07,-0.2369,0.0671,0.3041,0.193357,36.656,-404.29992,-404.290424,-404.28948,-404.333657,9
111302,CC1(C)C2NC2C1CO,2.5219,81.5,-0.2294,0.0701,0.2995,0.193278,37.007,-404.301524,-404.291888,-404.290944,-404.335521,9
111303,CC1(C)C2OC2C1CO,1.7983,77.49,-0.2529,0.0614,0.3143,0.180402,36.309,-424.185517,-424.175937,-424.174993,-424.219523,9
111304,CC1(O)C2CC2C1CO,2.237,77.86,-0.2398,0.0688,0.3086,0.180999,36.576,-424.189478,-424.18005,-424.179106,-424.223059,9
111305,CC1(O)C2CN2C1CO,2.5794,74.05,-0.236,0.0594,0.2954,0.169423,35.627,-440.226049,-440.216757,-440.215813,-440.259648,9
111306,CC1(O)C2NC2C1CO,1.4615,74.57,-0.2291,0.0721,0.3012,0.169519,35.866,-440.229501,-440.220158,-440.219214,-440.263067,9
111307,CC1(O)C2OC2C1CO,0.8954,70.41,-0.2522,0.0589,0.3111,0.156495,35.295,-460.111563,-460.102152,-460.101208,-460.145504,9
111308,CCC1C2CC2C1(C)C,0.1763,92.27,-0.2479,0.0862,0.3341,0.228121,38.965,-352.340166,-352.330229,-352.329285,-352.374294,9
111309,CCC1C2CC2C1(C)O,1.1875,85.1,-0.2401,0.0742,0.3143,0.204263,37.94,-388.267697,-388.257948,-388.257004,-388.301719,9
111310,CCC1C2NC2C1(C)O,0.5408,81.88,-0.2278,0.0761,0.3039,0.192721,37.246,-404.307789,-404.298102,-404.297158,-404.341841,9
111311,CCC1C2OC2C1(C)C,1.7007,85.04,-0.2482,0.0831,0.3314,0.203714,37.557,-388.265047,-388.255236,-388.254292,-388.299222,9
111312,CCC1C2OC2C1(C)O,1.1066,77.95,-0.2454,0.0724,0.3178,0.180037,36.412,-424.191748,-424.182186,-424.181241,-424.225749,9
111313,CCC1N2CC2C1(C)C,1.5727,88.51,-0.2246,0.082,0.3065,0.216353,38.215,-368.378752,-368.36885,-368.367906,-368.412926,9
111314,CCC1N2CC2C1(C)O,2.5243,81.42,-0.2237,0.0676,0.2913,0.192477,37.174,-404.305131,-404.295444,-404.294499,-404.339144,9
111315,COC1C2CC2C1(C)C,1.0139,85.62,-0.2386,0.0802,0.3188,0.20404,37.434,-388.258404,-388.248597,-388.247653,-388.292466,9
111316,COC1C2CC2C1(C)O,1.1467,78.62,-0.2398,0.0781,0.318,0.180312,36.352,-424.185844,-424.176237,-424.175293,-424.21982,9
111317,COC1C2CN2C1(C)C,1.6472,82.39,-0.2322,0.0753,0.3075,0.192351,36.559,-404.299457,-404.289773,-404.288828,-404.333552,9
111318,COC1C2NC2C1(C)C,2.3684,82.8,-0.2258,0.0795,0.3053,0.192423,36.652,-404.295731,-404.286017,-404.285072,-404.32991,9
111319,COC1C2NC2C1(C)O,1.7234,75.41,-0.2259,0.0745,0.3003,0.168756,35.614,-440.221766,-440.212278,-440.211334,-440.255652,9
111320,COC1C2OC2C1(C)C,2.2056,78.81,-0.2427,0.0751,0.3178,0.179588,35.937,-424.179533,-424.169874,-424.16893,-424.213753,9
111321,COC1C2OC2C1(C)O,1.8759,71.61,-0.2445,0.0696,0.3141,0.155817,34.864,-460.105906,-460.096456,-460.095511,-460.140028,9
111322,CCC1C2CC2C11CC1,0.2509,89.76,-0.2404,0.0904,0.3308,0.205893,35.28,-351.115909,-351.106972,-351.106028,-351.149364,9
111323,CCC1C2CC2C11CO1,1.7438,82.29,-0.2481,0.0805,0.3286,0.181917,33.628,-387.041335,-387.032636,-387.031692,-387.074743,9
111324,CCC1C2NC2C11CC1,1.531,86.59,-0.2227,0.0816,0.3044,0.194406,34.528,-367.153569,-367.144737,-367.143793,-367.186992,9
111325,CCC1C2NC2C11CN1,1.3599,82.74,-0.2251,0.0762,0.3014,0.183244,33.587,-383.195215,-383.186545,-383.185601,-383.228552,9
111326,CCC1C2NC2C11CO1,1.558,78.99,-0.2342,0.0692,0.3034,0.170402,32.898,-403.078087,-403.069492,-403.068547,-403.111447,9
111327,CCC1C2OC2C11CC1,1.7289,82.54,-0.2478,0.0824,0.3302,0.181639,33.776,-387.037808,-387.029056,-387.028112,-387.071236,9
111328,CCC1C2OC2C11CN1,1.9164,78.7,-0.2415,0.075,0.3165,0.170469,32.829,-403.078527,-403.06994,-403.068996,-403.111857,9
111329,CCC1C2OC2C11CO1,0.6746,75.03,-0.2521,0.0719,0.3241,0.157637,32.127,-422.960858,-422.952352,-422.951408,-422.9942,9
111330,CCC1N2CC2C11CC1,1.5001,86.11,-0.2226,0.084,0.3066,0.194217,34.455,-367.154095,-367.145263,-367.144319,-367.18749,9
111331,CCC1N2CC2C11CN1,2.0762,82.43,-0.2294,0.0717,0.3011,0.183042,33.5,-383.195457,-383.186798,-383.185854,-383.228743,9
111332,CCC1N2CC2C11CO1,2.3371,78.78,-0.2335,0.0767,0.3102,0.170223,32.792,-403.078169,-403.06959,-403.068646,-403.111472,9
111333,COC1C2CC2C11CC1,1.1849,83.53,-0.2397,0.0861,0.3258,0.182111,33.523,-387.034345,-387.025648,-387.024704,-387.067683,9
111334,COC1C2CC2C11CN1,1.9101,79.81,-0.2379,0.0795,0.3174,0.170895,32.605,-403.075849,-403.067301,-403.066357,-403.109121,9
111335,COC1C2CC2C11CO1,2.0138,76.03,-0.2526,0.0748,0.3274,0.158103,31.9,-422.958268,-422.949809,-422.948865,-422.991534,9
111336,COC1C2CN2C11CC1,1.7251,79.84,-0.2371,0.0713,0.3085,0.170315,32.703,-403.072746,-403.064169,-403.063225,-403.10602,9
111337,COC1C2NC2C11CC1,2.3923,80.36,-0.2236,0.0768,0.3004,0.170391,32.839,-403.06734,-403.0587,-403.057756,-403.100782,9
111338,COC1C2NC2C11CN1,1.4319,75.31,-0.227,0.0712,0.2982,0.159628,31.909,-419.108168,-419.099774,-419.09883,-419.141089,9
111339,COC1C2NC2C11CO1,2.4051,72.74,-0.2342,0.0638,0.2981,0.146384,31.225,-438.990461,-438.982067,-438.981122,-439.023805,9
111340,COC1C2OC2C11CC1,2.2456,76.35,-0.2415,0.0747,0.3162,0.157605,32.094,-422.950761,-422.942193,-422.941249,-422.984229,9
111341,COC1C2OC2C11CN1,2.4597,72.55,-0.2405,0.0698,0.3102,0.146397,31.171,-438.991124,-438.982716,-438.981771,-439.024489,9
111342,COC1C2OC2C11CO1,1.5285,68.84,-0.2475,0.0669,0.3144,0.133596,30.459,-458.872528,-458.864215,-458.863271,-458.905878,9
111343,OCC1C2CC2C11CC1,1.7258,82.2,-0.2443,0.0695,0.3139,0.182695,33.918,-387.036749,-387.028094,-387.027149,-387.070012,9
111344,OCC1C2CC2C11CN1,2.039,78.56,-0.2361,0.0582,0.2944,0.171709,32.901,-403.079393,-403.07098,-403.070035,-403.112254,9
111345,OCC1C2CC2C11CO1,2.4696,74.85,-0.2496,0.0645,0.3141,0.158714,32.255,-422.96157,-422.953168,-422.952224,-422.994723,9
111346,OCC1C2CN2C11CC1,1.708,78.47,-0.229,0.0633,0.2924,0.1711,33.011,-403.076526,-403.068072,-403.067128,-403.109404,9
111347,OCC1C2NC2C11CC1,2.5351,78.94,-0.2281,0.0693,0.2974,0.171146,33.253,-403.074501,-403.065893,-403.064949,-403.107845,9
111348,OCC1C2NC2C11CN1,1.4988,75.23,-0.2316,0.0643,0.296,0.159948,32.319,-419.116025,-419.107582,-419.106638,-419.149264,9
111349,OCC1C2NC2C11CO1,2.6397,71.49,-0.2399,0.0622,0.3022,0.147102,31.627,-438.998483,-438.990116,-438.989171,-439.031736,9
111350,OCC1C2OC2C11CC1,1.8654,74.96,-0.2522,0.061,0.3132,0.158364,32.501,-422.958386,-422.94987,-422.948926,-422.99167,9
111351,OCC1C2OC2C11CN1,0.6129,71.26,-0.2478,0.0562,0.304,0.147122,31.579,-438.999024,-438.990663,-438.989719,-439.032228,9
111352,OCC1C2OC2C11CO1,1.1052,67.59,-0.2588,0.0538,0.3126,0.134294,30.871,-458.880915,-458.872635,-458.87169,-458.914123,9
111353,OCC1N2CC2C11CC1,2.469,78.65,-0.2339,0.0639,0.2978,0.171103,32.952,-403.075288,-403.06681,-403.065866,-403.108391,9
111354,OCC1N2CC2C11CN1,1.7755,75.1,-0.2399,0.0563,0.2962,0.159921,31.991,-419.116468,-419.108169,-419.107224,-419.149452,9
111355,OCC1N2CC2C11CO1,2.8513,71.44,-0.2452,0.0591,0.3043,0.147078,31.289,-438.998707,-438.990488,-438.989544,-439.031688,9
111356,COC1C2CN2C1=NC,3.7045,79.56,-0.2377,0.0056,0.2433,0.157982,33.082,-419.143025,-419.133835,-419.132891,-419.177287,9
111357,CCC1C(C#N)C2CN12,2.4968,78.88,-0.2538,0.0189,0.2727,0.159723,32.32,-382.041955,-382.033263,-382.032319,-382.075619,9
111358,CCC1C2CC2C1C#C,0.7632,87.61,-0.2526,0.048,0.3006,0.181651,35.298,-349.896177,-349.887027,-349.886083,-349.929894,9
111359,CCC1C2CC2C1C#N,4.1057,82.23,-0.2769,0.0286,0.3055,0.171533,33.128,-366.005128,-365.996363,-365.995419,-366.038642,9
111360,CCC1C2CN2C1C#C,1.7077,84.01,-0.2333,0.0289,0.2622,0.170082,34.35,-365.932913,-365.923928,-365.922984,-365.966473,9
111361,CCC1C2CN2C1C#N,3.8608,78.64,-0.2547,0.008,0.2627,0.159809,32.282,-382.03959,-382.030956,-382.030011,-382.072983,9
111362,CCC1C2NC2C1C#C,2.0368,84.66,-0.2298,0.0491,0.2789,0.170134,34.545,-365.933537,-365.924527,-365.923582,-365.967116,9
111363,CCC1C2NC2C1C#N,5.2885,79.28,-0.2473,0.0293,0.2767,0.159976,32.391,-382.042449,-382.033816,-382.032872,-382.075847,9
111364,CCC1C2OC2C1C#C,1.8712,80.71,-0.2484,0.0417,0.2901,0.157303,33.773,-385.817809,-385.808883,-385.807939,-385.851403,9
111365,CCC1C2OC2C1C#N,4.8971,75.41,-0.2742,0.021,0.2952,0.147152,31.618,-401.925554,-401.917012,-401.916068,-401.95895,9
111366,CCN1C2CC2C1C#N,3.4307,79.53,-0.2285,0.0131,0.2415,0.159251,32.506,-382.035894,-382.02722,-382.026276,-382.069319,9
111367,CNC1C2CN2C1C#N,4.1155,76.08,-0.2371,0.0072,0.2443,0.148416,31.653,-398.077148,-398.068533,-398.067589,-398.110814,9
111368,CNC1C2NC2C1C#N,5.7249,76.6,-0.2259,0.0297,0.2556,0.148666,31.685,-398.081341,-398.072733,-398.071789,-398.115009,9
111369,CNC1C2OC2C1C#N,5.1295,72.84,-0.2334,0.0209,0.2543,0.135807,30.943,-417.963401,-417.954872,-417.953927,-417.997077,9
111370,COC1C2CC2C1C#C,1.109,81.44,-0.2383,0.0446,0.2829,0.157852,33.546,-385.813484,-385.80461,-385.803666,-385.846976,9
111371,COC1C2CC2C1C#N,4.136,76.13,-0.2628,0.0245,0.2873,0.147614,31.444,-401.922237,-401.913697,-401.912753,-401.955649,9
111372,COC1C2CN2C1C#C,1.675,77.96,-0.2333,0.0255,0.2588,0.14618,32.636,-401.849164,-401.840428,-401.839484,-401.88256,9
111373,COC1C2CN2C1C#N,3.796,72.65,-0.2557,0.004,0.2597,0.135831,30.609,-417.955525,-417.947114,-417.94617,-417.988826,9
111374,COC1C2NC2C1C#C,2.3411,78.55,-0.2292,0.0462,0.2754,0.146156,32.851,-401.846461,-401.837676,-401.836732,-401.879938,9
111375,COC1C2NC2C1C#N,5.4227,73.23,-0.2495,0.0258,0.2752,0.135932,30.738,-417.955204,-417.946774,-417.94583,-417.98855,9
111376,COC1C2OC2C1C#C,2.7167,74.59,-0.2402,0.0387,0.2789,0.133333,32.076,-421.730166,-421.721466,-421.720522,-421.763654,9
111377,COC1C2OC2C1C#N,5.3192,69.36,-0.2669,0.0173,0.2842,0.123122,29.957,-437.837715,-437.829378,-437.828434,-437.87105,9
111378,OCC1C(C#C)C2CN12,2.0626,76.6,-0.2449,0.0333,0.2782,0.146972,32.862,-401.854721,-401.846058,-401.845113,-401.88818,9
111379,OCC1C(C#N)C2CN12,2.8859,71.56,-0.2652,0.0122,0.2774,0.136656,30.795,-417.961551,-417.953238,-417.952294,-417.994849,9
111380,OCC1C2CC2C1C#C,1.8941,80.25,-0.2485,0.0359,0.2844,0.158846,33.584,-385.819263,-385.810611,-385.809666,-385.852381,9
111381,OCC1C2CC2C1C#N,4.0621,74.82,-0.2625,0.0186,0.2811,0.148439,31.64,-401.927298,-401.918916,-401.917972,-401.960396,9
111382,OCC1C2CN2C1C#C,1.0155,76.73,-0.2381,0.0173,0.2554,0.147167,32.714,-401.85495,-401.846413,-401.845468,-401.888006,9
111383,OCC1C2CN2C1C#N,3.0989,71.3,-0.2568,-0.0019,0.255,0.13661,30.862,-417.960741,-417.95244,-417.951495,-417.993817,9
111384,OCC1C2NC2C1C#C,2.9374,77.26,-0.2316,0.0369,0.2684,0.147267,32.877,-401.856976,-401.848434,-401.847489,-401.890022,9
111385,OCC1C2NC2C1C#N,5.3649,71.82,-0.2474,0.0194,0.2668,0.1368,30.956,-417.965056,-417.956769,-417.955824,-417.998107,9
111386,OCC1C2OC2C1C#C,2.0702,73.4,-0.251,0.0292,0.2802,0.134422,32.103,-421.740808,-421.732353,-421.731409,-421.773858,9
111387,OCC1C2OC2C1C#N,4.5399,68.02,-0.2672,0.0107,0.2779,0.123943,30.187,-437.847749,-437.839552,-437.838608,-437.880789,9
111388,CCC1C(C=O)C2CN12,1.653,79.04,-0.2341,-0.0261,0.208,0.169669,33.292,-403.110301,-403.101172,-403.100227,-403.145185,9
111389,CCC1C2CC2C1C=O,2.5619,82.49,-0.238,-0.0197,0.2183,0.181553,34.111,-387.072214,-387.062995,-387.06205,-387.106787,9
111390,CCC1C2CC2N1C=O,4.1433,81.47,-0.2314,0.0304,0.2618,0.170639,33.122,-403.139136,-403.130192,-403.129248,-403.173551,9
111391,CCC1C2CN2C1C=O,3.2788,78.68,-0.239,-0.0312,0.2078,0.169974,33.174,-403.107092,-403.098113,-403.097169,-403.141186,9
111392,CCC1C2NC2C1C=O,3.9526,79.4,-0.2267,-0.0199,0.2068,0.170262,33.362,-403.111602,-403.102519,-403.101575,-403.146323,9
111393,CCC1C2OC2C1C=O,3.0663,75.19,-0.243,-0.0299,0.2131,0.157508,32.597,-422.994648,-422.985725,-422.984781,-423.028959,9
111394,CCN1C2CC2C1C=O,2.8763,80.15,-0.2167,-0.0323,0.1845,0.169635,33.476,-403.102317,-403.093299,-403.092355,-403.136472,9
111395,COC1C2CC2C1C=O,2.5398,75.91,-0.2432,-0.0282,0.2151,0.157782,32.427,-422.990163,-422.981281,-422.980337,-423.024266,9
111396,COC1C2CN2C1C=O,1.5933,72.12,-0.2454,-0.0356,0.2098,0.146089,31.508,-439.026025,-439.017354,-439.01641,-439.059655,9
111397,COC1C2NC2C1C=O,3.9046,72.82,-0.2313,-0.021,0.2103,0.14638,31.64,-439.026345,-439.017635,-439.016691,-439.060224,9
111398,COC1C2OC2C1C=O,3.2411,68.82,-0.2451,-0.0299,0.2152,0.133474,30.937,-458.909065,-458.900345,-458.899401,-458.943454,9
111399,OCC1C(C=O)C2CN12,3.311,71.54,-0.2438,-0.033,0.2108,0.146763,31.739,-439.031542,-439.022848,-439.021903,-439.065654,9
111400,OCC1C2CC2C1C=O,3.443,74.96,-0.246,-0.0237,0.2223,0.15823,32.814,-422.99366,-422.984713,-422.983769,-423.028072,9
111401,OCC1C2CC2N1C=O,5.206,73.59,-0.2467,0.0107,0.2574,0.148365,30.663,-439.068032,-439.059985,-439.059041,-439.100765,9
111402,OCC1C2CN2C1C=O,3.5456,71.47,-0.239,-0.0248,0.2142,0.146725,31.814,-439.028862,-439.020118,-439.019174,-439.063,9
111403,OCC1C2NC2C1C=O,4.7309,71.45,-0.2382,-0.0212,0.217,0.146482,32.174,-439.032248,-439.023289,-439.022345,-439.067019,9
111404,OCC1C2OC2C1C=O,4.1079,67.82,-0.2483,-0.0418,0.2066,0.1347,30.475,-458.920916,-458.912682,-458.911737,-458.954096,9
111405,CCC1C(CO)C2CN12,2.5588,81.45,-0.2265,0.0691,0.2956,0.19412,35.68,-404.29587,-404.286345,-404.2854,-404.330345,9
111406,CCC1C(OC)C2CN12,1.7077,82.22,-0.2291,0.0757,0.3048,0.193521,35.324,-404.292397,-404.282817,-404.281872,-404.32704,9
111407,CCC1C2CC2C1CC,0.1999,92.44,-0.2477,0.0871,0.3348,0.228942,37.886,-352.336775,-352.326817,-352.325873,-352.371814,9
111408,CCC1C2CC2C1CO,1.1776,85.17,-0.2494,0.0752,0.3246,0.205653,36.58,-388.257621,-388.247957,-388.247013,-388.292181,9
111409,CCC1C2CC2C1OC,1.0067,86.08,-0.2418,0.0786,0.3205,0.204918,36.317,-388.25301,-388.243161,-388.242216,-388.288407,9
111410,CCC1C2CN2C1CO,2.6402,81.05,-0.2382,0.0677,0.3059,0.194278,35.547,-404.296023,-404.28658,-404.285636,-404.330418,9
111411,CCC1C2NC2C1CO,1.4023,81.98,-0.2252,0.0782,0.3034,0.194197,35.83,-404.297779,-404.288223,-404.287279,-404.332273,9
111412,CCC1C2NC2C1OC,2.1972,82.98,-0.2222,0.0757,0.2979,0.193398,35.569,-404.28879,-404.2791,-404.278156,-404.323832,9
111413,CCC1C2OC2C1CC,1.6651,85.41,-0.249,0.0784,0.3274,0.204735,36.345,-388.261332,-388.251594,-388.25065,-388.296147,9
111414,CCC1C2OC2C1CO,1.7987,77.63,-0.253,0.0622,0.3152,0.181342,35.16,-424.180814,-424.171276,-424.170331,-424.215574,9
111415,CCC1C2OC2C1OC,2.182,78.87,-0.2434,0.0732,0.3166,0.180759,34.648,-424.175794,-424.166307,-424.165363,-424.210427,9
111416,COC1C2CC2C1CO,0.9764,78.81,-0.2388,0.0721,0.3109,0.182035,34.829,-424.17704,-424.167736,-424.166792,-424.211039,9
111417,COC1C2CC2C1OC,1.7591,79.53,-0.2379,0.0812,0.3191,0.181378,34.374,-424.172343,-424.162959,-424.162015,-424.206698,9
111418,COC1C2CN2C1CO,2.2606,74.77,-0.2403,0.0601,0.3004,0.170306,33.875,-440.213309,-440.204059,-440.203115,-440.247682,9
111419,COC1C2NC2C1CO,1.3145,75.58,-0.2267,0.0759,0.3026,0.170495,34.067,-440.213193,-440.204012,-440.203068,-440.247105,9
111420,COC1C2NC2C1OC,1.9637,75.14,-0.2189,0.0713,0.2902,0.170136,33.698,-440.202443,-440.193278,-440.192333,-440.236293,9
111421,COC1C2OC2C1CO,3.2511,71.31,-0.2433,0.0602,0.3035,0.158161,32.816,-460.099683,-460.090734,-460.089789,-460.133712,9
111422,COC1C2OC2C1OC,3.0329,72.54,-0.2395,0.0712,0.3107,0.156687,32.953,-460.086143,-460.07687,-460.075926,-460.120712,9
111423,OCC1C2CC2C1CO,2.1822,78.07,-0.2504,0.072,0.3224,0.182351,35.253,-424.177514,-424.16811,-424.167166,-424.211793,9
111424,OCC1C2CN2C1CO,3.089,73.86,-0.238,0.0601,0.2981,0.171028,34.192,-440.217175,-440.208025,-440.20708,-440.251326,9
111425,OCC1C2NC2C1CO,1.6133,74.8,-0.2256,0.0756,0.3012,0.170811,34.561,-440.218352,-440.209004,-440.20806,-440.252698,9
111426,OCC1C2OC2C1CO,1.5724,70.89,-0.2507,0.0686,0.3193,0.15796,33.793,-460.102505,-460.093237,-460.092293,-460.136882,9
111427,CCC1C2CC2C2CC12,0.3161,87.58,-0.2406,0.0775,0.318,0.207844,33.775,-351.139969,-351.13167,-351.130726,-351.172646,9
111428,CCC1C2CC2C2OC12,1.7678,80.67,-0.2532,0.0757,0.3289,0.183804,32.067,-387.071079,-387.063007,-387.062063,-387.103721,9
111429,CCC1C2NC2C2CN12,2.2063,81.19,-0.2186,0.0714,0.29,0.184667,31.995,-383.223364,-383.215355,-383.214411,-383.255836,9
111430,CCC1C2NC2C2NC12,2.408,81.37,-0.2219,0.0649,0.2868,0.184908,32.079,-383.221701,-383.213657,-383.212713,-383.254302,9
111431,CCC1C2NC2C2OC12,3.0266,77.49,-0.2378,0.0688,0.3066,0.172178,31.276,-403.106904,-403.098939,-403.097994,-403.139524,9
111432,CCC1C2OC2C2CN12,0.9872,77.37,-0.2235,0.0703,0.2939,0.171896,31.195,-403.108111,-403.100191,-403.099247,-403.140575,9
111433,CCC1C2OC2C2OC12,3.0159,73.53,-0.2595,0.0571,0.3166,0.159445,30.471,-422.990768,-422.982907,-422.981963,-423.023345,9
111434,COC1C2CC2C2CC12,1.153,81.07,-0.2397,0.0721,0.3118,0.183938,32.053,-387.055727,-387.047689,-387.046744,-387.088187,9
111435,COC1C2CC2C2NC12,2.459,78.07,-0.2303,0.0646,0.2949,0.172534,31.133,-403.097607,-403.089703,-403.088759,-403.130097,9
111436,COC1C2CC2C2OC12,2.2028,74.27,-0.2464,0.0617,0.3082,0.159771,30.371,-422.982398,-422.974544,-422.9736,-423.014996,9
111437,COC1C2CC2N2CC12,1.1708,77.58,-0.2254,0.0668,0.2922,0.172109,31.155,-403.090003,-403.082108,-403.081163,-403.122344,9
111438,COC1C2NC2C2NC12,3.1482,75.04,-0.2193,0.0611,0.2805,0.160765,30.422,-419.130068,-419.122234,-419.12129,-419.162576,9
111439,COC1C2NC2C2OC12,3.3587,71.19,-0.2352,0.0569,0.2922,0.148038,29.622,-439.014554,-439.006789,-439.005845,-439.047141,9
111440,COC1C2OC2C2OC12,3.793,67.21,-0.2511,0.0432,0.2944,0.135297,28.823,-458.897674,-458.889995,-458.889051,-458.930274,9
111441,OCC1C2CC2C2CC12,1.7357,80.01,-0.2467,0.0724,0.3191,0.18476,32.346,-387.06207,-387.054089,-387.053145,-387.094501,9
111442,OCC1C2CC2C2CN12,2.6466,76.81,-0.2287,0.0746,0.3033,0.173078,31.369,-403.100825,-403.093045,-403.0921,-403.132991,9
111443,OCC1C2CC2C2NC12,2.2505,76.84,-0.2392,0.0628,0.3019,0.173314,31.554,-403.107515,-403.099605,-403.098661,-403.140035,9
111444,OCC1C2CC2C2OC12,1.8469,73.04,-0.2552,0.0658,0.321,0.160528,30.782,-422.992783,-422.984957,-422.984013,-423.025265,9
111445,OCC1C2CC2N2CC12,2.5635,77.05,-0.2248,0.0723,0.2971,0.172659,31.587,-403.095944,-403.087989,-403.087045,-403.128382,9
111446,OCC1C2NC2C2CN12,3.3895,73.75,-0.2308,0.0657,0.2965,0.161611,30.48,-419.145685,-419.138046,-419.137102,-419.177794,9
111447,OCC1C2NC2C2NC12,2.9953,73.62,-0.2288,0.0593,0.2881,0.161809,30.732,-419.143856,-419.136074,-419.13513,-419.17633,9
111448,OCC1C2NC2C2OC12,3.1337,69.79,-0.2399,0.0635,0.3033,0.149011,29.955,-439.028771,-439.021074,-439.02013,-439.061185,9
111449,OCC1C2OC2C2CN12,2.2836,70.0,-0.2356,0.0616,0.2973,0.148838,29.668,-439.029834,-439.022301,-439.021357,-439.061893,9
111450,OCC1C2OC2C2OC12,2.7424,65.9,-0.2609,0.0519,0.3128,0.136218,29.17,-458.91219,-458.904585,-458.903641,-458.944581,9
111451,CC1=CC2CC2C1CO,1.3677,84.33,-0.2142,0.0298,0.244,0.182951,34.434,-387.087419,-387.078509,-387.077564,-387.1207,9
111452,CC1=CC2CN2C1CO,2.469,80.37,-0.2213,0.011,0.2323,0.171421,33.281,-403.126814,-403.118177,-403.117233,-403.159923,9
111453,CC1=CC2NC2C1CO,1.2815,80.85,-0.2207,0.0221,0.2427,0.171513,33.632,-403.127247,-403.11844,-403.117496,-403.160554,9
111454,CC1=CC2OC2C1CO,0.9997,76.62,-0.2319,0.0082,0.24,0.15869,32.911,-423.01119,-423.002464,-423.00152,-423.044501,9
111455,CCC1C2CC2C=C1C,0.2578,91.39,-0.2152,0.0287,0.244,0.206209,35.741,-351.166583,-351.157412,-351.156468,-351.200248,9
111456,CCC1C2NC2C=C1C,1.2736,87.92,-0.222,0.0212,0.2432,0.194809,34.933,-367.20618,-367.197115,-367.196171,-367.239849,9
111457,CCC1C2OC2C=C1C,1.9279,83.7,-0.2332,0.0075,0.2407,0.182009,34.214,-387.090206,-387.081206,-387.080262,-387.123912,9
111458,COC1C2CC2C=C1C,1.032,85.22,-0.2188,0.0197,0.2385,0.182118,34.198,-387.078996,-387.069885,-387.068941,-387.11315,9
111459,COC1C2NC2C=C1C,2.1635,81.72,-0.2207,0.0131,0.2338,0.170636,33.405,-403.114441,-403.105473,-403.104528,-403.148411,9
111460,COC1C2OC2C=C1C,2.2436,77.26,-0.2391,-0.0008,0.2383,0.157969,32.559,-423.000668,-422.991863,-422.990918,-423.034342,9
111461,CCC1C2CC2CC1=O,2.6966,81.77,-0.2361,-0.0165,0.2196,0.182983,33.424,-387.118854,-387.110193,-387.109249,-387.152331,9
111462,CCC1C2CC2NC1=O,3.4895,78.75,-0.2364,0.026,0.2624,0.172454,32.648,-403.18705,-403.178608,-403.177663,-403.220177,9
111463,CCC1C2CC2OC1=N,2.7905,79.46,-0.2486,0.0243,0.2729,0.171922,32.413,-403.159001,-403.150602,-403.149658,-403.192217,9
111464,CCC1C2CC2OC1=O,4.0179,74.49,-0.2648,0.0085,0.2732,0.159824,31.427,-423.061902,-423.053664,-423.05272,-423.094957,9
111465,CCC1C2CN2CC1=O,1.7958,78.2,-0.2268,-0.0256,0.2012,0.171203,32.528,-403.152945,-403.144402,-403.143458,-403.18639,9
111466,CCC1C2NC2CC1=O,3.8542,78.64,-0.2354,-0.0131,0.2223,0.171642,32.587,-403.161486,-403.152966,-403.152021,-403.194926,9
111467,CCC1C2OC2CC1=O,2.8164,74.81,-0.2442,-0.0214,0.2228,0.158775,31.84,-423.045012,-423.036549,-423.035605,-423.078577,9
111468,CCC1N2CC2CC1=O,1.7523,78.4,-0.2265,-0.0241,0.2023,0.171088,32.569,-403.155743,-403.147201,-403.146257,-403.189182,9
111469,CCN1C2CC2CC1=O,3.5506,79.45,-0.2251,0.0327,0.2578,0.17215,32.363,-403.186767,-403.178236,-403.177292,-403.22042,9
111470,CCN1C2CC2NC1=O,3.7109,75.54,-0.2205,0.0599,0.2803,0.160733,32.049,-419.242235,-419.233748,-419.232804,-419.275865,9
111471,CCN1C2CC2OC1=O,4.7296,71.69,-0.2368,0.0555,0.2922,0.148278,30.627,-439.118784,-439.110569,-439.109625,-439.152281,9
111472,CNC1C2CC2OC1=O,4.4445,71.56,-0.2287,0.0072,0.2359,0.148663,30.66,-439.095469,-439.087383,-439.086439,-439.12832,9
111473,COC1C2CC2CC1=O,2.4666,75.46,-0.2245,-0.0245,0.1999,0.159077,31.8,-423.030125,-423.021689,-423.020744,-423.063474,9
111474,COC1C2CC2NC1=O,2.9951,72.5,-0.2275,0.0161,0.2436,0.148528,31.036,-439.098419,-439.090186,-439.089242,-439.131448,9
111475,COC1C2CC2OC1=N,2.1703,73.18,-0.2466,0.0133,0.26,0.148018,30.771,-439.070714,-439.062545,-439.061601,-439.10381,9
111476,COC1C2CC2OC1=O,3.4036,68.22,-0.2469,-0.0028,0.2441,0.135868,29.828,-458.972419,-458.964392,-458.963448,-459.005363,9
111477,COC1C2CN2CC1=O,1.1595,71.94,-0.2234,-0.0352,0.1882,0.14721,30.944,-439.062491,-439.054147,-439.053202,-439.095966,9
111478,COC1C2NC2CC1=O,3.7918,72.24,-0.2236,-0.0197,0.2039,0.147586,31.02,-439.069961,-439.061672,-439.060728,-439.10309,9
111479,COC1C2OC2CC1=O,3.3728,68.38,-0.2329,-0.0283,0.2046,0.134727,30.264,-458.952659,-458.944427,-458.943482,-458.985876,9
111480,OCC1C2CC2CC1=O,3.7495,74.31,-0.2503,-0.0309,0.2193,0.160311,31.393,-423.044803,-423.036776,-423.035832,-423.077481,9
111481,OCC1C2CC2NC1=O,4.8367,71.31,-0.2472,0.0127,0.2599,0.14995,30.445,-439.113936,-439.106186,-439.105242,-439.146213,9
111482,OCC1C2CC2OC1=N,3.8364,72.09,-0.248,0.0108,0.2588,0.149423,30.185,-439.086955,-439.079273,-439.078329,-439.119227,9
111483,OCC1C2CC2OC1=O,4.4037,67.14,-0.2632,-0.0051,0.2581,0.137163,29.396,-458.987259,-458.97966,-458.978716,-459.019492,9
111484,OCC1C2CN2CC1=O,2.2129,70.87,-0.2404,-0.0398,0.2006,0.14853,30.499,-439.078098,-439.070195,-439.069251,-439.110706,9
111485,OCC1C2NC2CC1=O,4.7845,71.19,-0.2449,-0.0271,0.2178,0.148996,30.557,-439.087389,-439.079512,-439.078568,-439.119959,9
111486,OCC1C2OC2CC1=O,3.7553,67.42,-0.2575,-0.0355,0.222,0.136118,29.821,-458.970303,-458.96249,-458.961546,-459.002918,9
111487,OCC1N2CC2CC1=O,1.7617,70.56,-0.2314,-0.0348,0.1966,0.148347,30.753,-439.078015,-439.07002,-439.069076,-439.110711,9
111488,CC1CC2CC2C1CO,1.1482,84.19,-0.2597,0.0746,0.3343,0.207384,35.581,-388.286351,-388.277355,-388.276411,-388.319556,9
111489,CC1CC2CN2C1CO,2.8533,80.51,-0.2361,0.0738,0.3099,0.195768,34.523,-404.326866,-404.318041,-404.317097,-404.360047,9
111490,CC1CC2NC2C1CO,1.2995,80.97,-0.2354,0.0722,0.3076,0.195545,34.931,-404.327437,-404.318378,-404.317434,-404.361334,9
111491,CC1CC2OC2C1CO,2.4463,76.9,-0.2518,0.0676,0.3195,0.183044,34.086,-424.211617,-424.20275,-424.201806,-424.245249,9
111492,CC1CN2CC2C1CO,2.2023,80.58,-0.2238,0.0708,0.2946,0.19564,34.69,-404.322625,-404.313718,-404.312774,-404.355851,9
111493,CC1OC2CC2C1CO,2.4474,77.16,-0.2238,0.0704,0.2942,0.182891,34.295,-424.207058,-424.198217,-424.197273,-424.240337,9
111494,CCC1C(O)CC2CN12,2.4681,81.43,-0.2229,0.067,0.2899,0.195098,34.841,-404.333933,-404.324987,-404.324043,-404.367274,9
111495,CCC1C2CC2CC1C,0.2401,91.34,-0.2582,0.0756,0.3337,0.230533,37.028,-352.363413,-352.354058,-352.353113,-352.397002,9
111496,CCC1C2CC2CC1O,1.6097,84.31,-0.2551,0.0667,0.3218,0.206613,35.977,-388.293154,-388.283842,-388.282898,-388.327146,9
111497,CCC1C2CC2OC1C,1.3987,84.25,-0.224,0.0791,0.3031,0.206255,35.583,-388.285182,-388.276048,-388.275104,-388.318877,9
111498,CCC1C2CN2CC1O,1.5518,81.05,-0.2203,0.0631,0.2834,0.195348,34.722,-404.331597,-404.322695,-404.32175,-404.364861,9
111499,CCC1C2NC2CC1O,3.1462,81.12,-0.2442,0.069,0.3132,0.196339,34.041,-404.344572,-404.33603,-404.335086,-404.377516,9
111500,CCC1C2OC2CC1C,1.7791,84.26,-0.2516,0.0792,0.3308,0.206547,35.236,-388.29465,-388.285662,-388.284718,-388.32792,9
111501,CCC1C2OC2CC1O,2.4962,77.2,-0.2565,0.081,0.3375,0.183457,33.442,-424.227724,-424.219215,-424.21827,-424.260695,9
111502,CN1CC2OC2C1CO,2.5181,74.71,-0.2152,0.0837,0.2989,0.1716,32.729,-440.251222,-440.242655,-440.241711,-440.284472,9
111503,COC1C2CC2CC1C,1.0825,85.02,-0.248,0.076,0.324,0.206556,35.223,-388.283978,-388.274892,-388.273948,-388.31754,9
111504,COC1C2CC2CC1O,2.0887,77.96,-0.2515,0.0685,0.32,0.18376,33.375,-424.213565,-424.204997,-424.204052,-424.24666,9
111505,COC1C2CC2OC1C,2.0452,78.57,-0.2306,0.0743,0.3049,0.181934,33.974,-424.201978,-424.192993,-424.192049,-424.235784,9
111506,COC1C2CN2CC1C,1.5052,81.58,-0.2233,0.0747,0.298,0.194876,34.266,-404.319918,-404.310963,-404.310019,-404.353412,9
111507,COC1C2CN2CC1O,1.4969,74.81,-0.2267,0.0576,0.2843,0.171148,33.287,-440.239357,-440.23053,-440.229586,-440.272783,9
111508,COC1C2NC2CC1C,2.5497,82.0,-0.23,0.0701,0.3001,0.19521,34.414,-404.324279,-404.315279,-404.314335,-404.357893,9
111509,COC1C2NC2CC1O,2.8773,74.64,-0.2349,0.0674,0.3023,0.172316,32.491,-440.257079,-440.248762,-440.247818,-440.289736,9
111510,COC1C2OC2CC1C,2.4171,78.14,-0.2425,0.0742,0.3167,0.182374,33.659,-424.209326,-424.200404,-424.199459,-424.242949,9
111511,COC1C2OC2CC1O,2.7781,70.72,-0.2462,0.0725,0.3187,0.159387,31.933,-460.139687,-460.131377,-460.130433,-460.172414,9
111512,OCC1C(O)CC2CN12,4.0817,73.87,-0.2268,0.053,0.2798,0.172573,32.839,-440.256988,-440.248692,-440.247747,-440.289424,9
111513,OCC1C2CC2CC1O,2.7565,77.02,-0.2435,0.0585,0.302,0.184467,33.695,-424.219699,-424.211259,-424.210315,-424.252374,9
111514,OCC1C2CN2CC1O,1.9922,73.43,-0.2278,0.0532,0.281,0.172784,32.777,-440.255212,-440.246899,-440.245955,-440.28783,9
111515,OCC1C2NC2CC1O,4.123,73.5,-0.2426,0.0636,0.3062,0.173964,31.881,-440.269011,-440.261116,-440.260172,-440.301192,9
111516,OCC1C2OC2CC1O,3.0575,69.64,-0.2551,0.0758,0.3309,0.160933,31.386,-460.151618,-460.143718,-460.142774,-460.183878,9
111517,CCC1C2CC3(CC3)C12,0.2069,90.09,-0.2377,0.0933,0.331,0.20604,35.148,-351.114513,-351.105598,-351.104653,-351.14812,9
111518,CCC1C2CC3(CO3)C12,1.8361,82.88,-0.257,0.08,0.3369,0.182175,33.443,-387.042058,-387.03343,-387.032486,-387.075476,9
111519,CCC1C2N1CC21CC1,1.4148,87.8,-0.2227,0.0802,0.3029,0.194168,34.42,-367.156909,-367.148031,-367.147087,-367.190491,9
111520,CCC1C2N1CC21CN1,2.2139,84.17,-0.2216,0.0712,0.2928,0.182918,33.518,-383.198106,-383.189391,-383.188447,-383.231573,9
111521,CCC1C2N1CC21CO1,2.3975,80.34,-0.234,0.0759,0.3099,0.170124,32.785,-403.080976,-403.072367,-403.071423,-403.114393,9
111522,CCC1C2OC3(CC3)C12,1.4646,83.2,-0.2237,0.0777,0.3015,0.181574,33.846,-387.032425,-387.023705,-387.022761,-387.065964,9
111523,CCN1C2CC3(CC3)C12,1.0414,87.03,-0.2283,0.0887,0.317,0.194111,34.282,-367.15076,-367.142016,-367.141072,-367.18418,9
111524,CCN1C2CC3(CN3)C12,2.0723,83.4,-0.2238,0.0741,0.298,0.182835,33.384,-383.192149,-383.18354,-383.182596,-383.2256,9
111525,CCN1C2CC3(CO3)C12,1.7131,79.82,-0.2325,0.08,0.3125,0.170148,32.626,-403.076501,-403.068006,-403.067062,-403.109875,9
111526,COC1C2CC3(CC3)C12,1.1688,83.45,-0.2381,0.0908,0.329,0.182037,33.462,-387.029807,-387.02113,-387.020186,-387.063167,9
111527,COC1C2CC3(CO3)C12,2.7766,76.4,-0.2473,0.0804,0.3277,0.158109,31.748,-422.955903,-422.947515,-422.946571,-422.989097,9
111528,COC1C2OC3(CC3)C12,2.4987,76.09,-0.2241,0.0707,0.2948,0.157516,32.15,-422.942893,-422.934442,-422.933498,-422.97606,9
111529,OCC1C2CC3(CC3)C12,1.1715,82.82,-0.239,0.0769,0.316,0.182781,33.771,-387.034068,-387.025454,-387.02451,-387.067343,9
111530,OCC1C2CC3(CC3)N12,2.085,78.8,-0.2335,0.0629,0.2964,0.170943,33.092,-403.075273,-403.066778,-403.065834,-403.108316,9
111531,OCC1C2CC3(CN3)C12,3.4682,78.66,-0.2407,0.0675,0.3082,0.172646,31.925,-403.082207,-403.074276,-403.073332,-403.114365,9
111532,OCC1C2CC3(CO3)C12,3.4563,75.03,-0.246,0.0693,0.3154,0.159646,31.528,-422.965496,-422.957525,-422.95658,-422.997826,9
111533,OCC1C2N1CC21CC1,2.5426,80.19,-0.2333,0.0711,0.3044,0.171281,32.705,-403.07908,-403.070639,-403.069695,-403.112285,9
111534,OCC1C2N1CC21CN1,2.0958,76.6,-0.2308,0.0633,0.2941,0.159999,31.819,-419.119983,-419.111696,-419.110751,-419.153098,9
111535,OCC1C2N1CC21CO1,1.8221,72.81,-0.2436,0.0669,0.3105,0.147191,31.1,-439.002665,-438.994479,-438.993535,-439.035731,9
111536,OCC1C2OC3(CC3)C12,1.9905,75.62,-0.2321,0.0682,0.3003,0.15842,32.461,-422.953625,-422.945208,-422.944264,-422.986935,9
111537,CC12C3C(CN13)C2CO,2.2851,78.57,-0.2317,0.0726,0.3043,0.170902,32.766,-403.077633,-403.069147,-403.068203,-403.110512,9
111538,CC12C3CC(C13)C2CO,1.7337,81.53,-0.2389,0.0643,0.3032,0.182891,33.559,-387.036874,-387.02829,-387.027346,-387.070007,9
111539,CC12C3CC(C1CO)N23,2.8337,78.13,-0.2357,0.0687,0.3044,0.17121,32.715,-403.088971,-403.08041,-403.079466,-403.122118,9
111540,CC12C3CN(C13)C2CO,2.8814,77.97,-0.2299,0.0645,0.2943,0.171312,32.591,-403.0662,-403.057829,-403.056885,-403.099107,9
111541,CC12C3OC(C13)C2CO,2.0846,73.88,-0.2316,0.057,0.2886,0.158413,32.304,-422.952483,-422.944019,-422.943075,-422.985756,9
111542,CCC1C2CC3C2C13C,0.2791,89.03,-0.2366,0.0886,0.3252,0.206199,34.847,-351.116477,-351.107663,-351.106719,-351.149703,9
111543,CCC1C2CC3C2C13O,1.1436,81.41,-0.2361,0.0766,0.3127,0.182635,33.681,-387.038231,-387.029732,-387.028788,-387.071173,9
111544,CCC1C2CC3N2C13C,1.7816,85.02,-0.2349,0.0773,0.3121,0.194721,33.95,-367.169155,-367.16041,-367.159466,-367.202434,9
111545,CCC1C2CN3C2C13C,1.6538,85.32,-0.2304,0.0833,0.3137,0.1944,34.051,-367.156593,-367.147853,-367.146909,-367.189883,9
111546,CCC1C2OC3C2C13C,1.7602,81.49,-0.2241,0.0773,0.3014,0.181741,33.569,-387.031963,-387.023287,-387.022343,-387.065209,9
111547,CCC1C2OC3C2C13O,0.7932,73.86,-0.2192,0.0679,0.2871,0.158178,32.375,-422.952685,-422.944348,-422.943403,-422.985591,9
111548,CCC1N2CC3C2C13C,1.7303,85.39,-0.2166,0.0848,0.3014,0.194438,34.102,-367.145067,-367.136352,-367.135408,-367.17819,9
111549,CCC1N2CC3C2C13O,2.1706,77.95,-0.2162,0.0695,0.2857,0.170946,32.847,-403.066043,-403.057684,-403.05674,-403.098839,9
111550,COC1C2CC3C2C13C,0.9975,82.69,-0.2382,0.0898,0.328,0.182301,33.188,-387.03765,-387.029023,-387.028079,-387.070788,9
111551,COC1C2CC3C2C13O,1.0843,75.04,-0.2421,0.0825,0.3246,0.158773,31.979,-422.959124,-422.950854,-422.949909,-422.99191,9
111552,COC1C2CC3N2C13C,1.4595,78.82,-0.241,0.0733,0.3142,0.17073,32.344,-403.087965,-403.079379,-403.078435,-403.121236,9
111553,COC1C2CN3C2C13C,2.464,78.97,-0.2333,0.0824,0.3157,0.170483,32.377,-403.076942,-403.068405,-403.067461,-403.110084,9
111554,COC1C2OC3C2C13C,2.0555,75.21,-0.2258,0.0773,0.3032,0.157822,31.844,-422.94802,-422.939538,-422.938594,-422.981299,9
111555,COC1C2OC3C2C13O,0.9577,67.51,-0.2206,0.07,0.2906,0.134251,30.635,-458.868474,-458.860345,-458.859401,-458.901424,9
111556,OCC1C2CC3C2C13O,2.662,74.48,-0.2233,0.0602,0.2835,0.159464,32.181,-422.959787,-422.951678,-422.950734,-422.992208,9
111557,OCC1C2OC3C2C13O,2.0031,66.52,-0.2169,0.0565,0.2733,0.135401,30.594,-458.87468,-458.866892,-458.865948,-458.906851,9
111558,OCC1N2CC3C2C13O,0.7683,70.72,-0.2177,0.051,0.2687,0.147586,31.507,-438.98599,-438.977857,-438.976913,-439.018723,9
111559,CCC1C2CC3C2CC13,0.0413,88.64,-0.2677,0.0898,0.3575,0.2089,31.888,-351.126994,-351.119341,-351.118397,-351.159003,9
111560,CCC1C2CC3C2OC13,1.6718,80.82,-0.2349,0.0781,0.313,0.184572,30.684,-387.0486,-387.041021,-387.040076,-387.080828,9
111561,CCC1C2NC3C2OC13,1.2297,77.41,-0.2271,0.0684,0.2955,0.173046,30.012,-403.086121,-403.078687,-403.077743,-403.118135,9
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111779,COC1C2COC1C2=O,2.4947,68.62,-0.2258,-0.0306,0.1952,0.135577,29.575,-458.926854,-458.918868,-458.917924,-458.959764,9
111780,OCC1C2CCC1C2=O,4.0581,75.09,-0.2305,-0.0022,0.2283,0.160634,31.245,-423.021211,-423.013064,-423.01212,-423.054193,9
111781,OCC1C2COC1C2=O,1.9656,68.31,-0.2331,-0.0252,0.2078,0.136194,29.984,-458.933113,-458.925127,-458.924183,-458.966052,9
111782,CC1C2CCC1C2CO,1.3702,85.48,-0.2596,0.0783,0.338,0.20767,34.793,-388.276941,-388.268108,-388.267164,-388.310299,9
111783,CC1C2COC1C2CO,2.2891,78.41,-0.2351,0.0723,0.3074,0.183364,33.399,-424.194324,-424.185664,-424.18472,-424.2277,9
111784,CCC1C2CCC1C2C,0.0844,92.28,-0.2792,0.0878,0.3671,0.231002,36.127,-352.356665,-352.3476,-352.346656,-352.390145,9
111785,CCC1C2CCC1C2O,1.6256,84.57,-0.2423,0.072,0.3143,0.207357,35.057,-388.280649,-388.271773,-388.270829,-388.313989,9
111786,CCC1C2COC1C2C,1.6231,85.3,-0.2323,0.089,0.3214,0.206711,34.747,-388.274583,-388.265665,-388.264721,-388.308113,9
111787,CCC1C2COC1C2O,0.7572,77.87,-0.2299,0.0674,0.2973,0.183371,33.396,-424.199051,-424.190506,-424.189561,-424.232152,9
111788,COC1C2CCC1C2C,1.0603,85.59,-0.244,0.0907,0.3347,0.207144,34.486,-388.276971,-388.268093,-388.267149,-388.310344,9
111789,COC1C2CCC1C2O,1.9129,78.19,-0.2405,0.0752,0.3157,0.183533,33.261,-424.202362,-424.193778,-424.192834,-424.235479,9
111790,COC1C2CCC1N2C,0.7861,82.37,-0.2165,0.084,0.3005,0.195138,33.694,-404.311463,-404.302721,-404.301777,-404.344691,9
111791,COC1C2COC1C2C,1.8278,78.6,-0.226,0.0854,0.3113,0.182872,33.046,-424.191351,-424.18267,-424.181726,-424.224742,9
111792,COC1C2COC1C2O,1.6146,71.24,-0.2233,0.063,0.2863,0.159332,31.789,-460.115593,-460.107232,-460.106288,-460.148653,9
111793,OCC1C2CCC1C2O,2.5449,77.66,-0.243,0.0656,0.3086,0.183907,33.774,-424.200539,-424.191864,-424.190919,-424.233808,9
111794,OCC1C2COC1C2O,1.7945,70.44,-0.2366,0.0595,0.2961,0.160016,32.157,-460.118967,-460.110632,-460.109688,-460.151954,9
111795,CCC1C2CCC1C=C2,0.2295,88.64,-0.2312,0.0261,0.2573,0.208848,33.061,-351.171826,-351.163755,-351.162811,-351.204259,9
111796,CCC1C2COC1C=C2,1.4513,81.73,-0.2369,0.0113,0.2481,0.1847,31.593,-387.091117,-387.083262,-387.082317,-387.123413,9
111797,COC1C2CCC1C=C2,0.8866,82.34,-0.2363,0.0227,0.259,0.18498,31.418,-387.092084,-387.084212,-387.083268,-387.12434,9
111798,COC1C2COC1C=C2,1.7522,75.54,-0.2329,0.0083,0.2411,0.160724,29.921,-423.008463,-423.000813,-422.999869,-423.040703,9
111799,OCC1C2CCC1C=C2,1.4424,81.63,-0.2319,0.0248,0.2567,0.185545,31.71,-387.092022,-387.084205,-387.083261,-387.124228,9
111800,OCC1C2COC1C=C2,1.3895,74.26,-0.2427,0.0046,0.2473,0.161374,30.336,-423.011344,-423.00372,-423.002776,-423.043495,9
111801,CCC1C2CCC1CC2,0.093,90.75,-0.2823,0.0749,0.3572,0.232974,34.361,-352.388952,-352.380488,-352.379544,-352.421866,9
111802,CCC1C2CCC1OC2,1.6872,83.85,-0.2334,0.0769,0.3103,0.20886,32.889,-388.309526,-388.30132,-388.300375,-388.342239,9
111803,CCC1C2COC1CO2,1.4681,76.94,-0.241,0.0796,0.3206,0.184661,31.411,-424.228981,-424.221,-424.220056,-424.261605,9
111804,CCC1C2COC1OC2,2.5011,76.72,-0.247,0.0831,0.3301,0.184874,31.264,-424.237436,-424.229464,-424.228519,-424.270081,9
111805,COC1C2CCC1CC2,1.0046,84.18,-0.2441,0.0779,0.3221,0.208971,32.801,-388.307104,-388.298816,-388.297872,-388.33987,9
111806,COC1C2CCC1OC2,1.0628,77.31,-0.2326,0.079,0.3116,0.184788,31.351,-424.226189,-424.218137,-424.217193,-424.25881,9
111807,COC1C2COC1CO2,1.9032,70.57,-0.2404,0.0758,0.3162,0.160546,29.867,-460.141987,-460.134182,-460.133238,-460.174443,9
111808,COC1C2COC1OC2,2.015,70.24,-0.2453,0.0824,0.3277,0.160963,29.607,-460.151641,-460.143884,-460.142939,-460.184175,9
111809,OCC1C2CCC1CC2,1.2917,83.78,-0.261,0.0741,0.3351,0.209673,33.011,-388.309623,-388.301428,-388.300484,-388.342263,9
111810,OCC1C2CCC1OC2,2.8969,76.93,-0.2337,0.0702,0.3039,0.185455,31.572,-424.229914,-424.221941,-424.220997,-424.262436,9
111811,OCC1C2COC1CO2,2.1684,70.0,-0.2413,0.0682,0.3094,0.161257,30.103,-460.14967,-460.141912,-460.140968,-460.18216,9
111812,OCC1C2COC1OC2,1.9249,69.39,-0.2533,0.0666,0.3199,0.161544,29.995,-460.157625,-460.149877,-460.148933,-460.190156,9
111813,CCC1C2CCC2C1=O,2.7412,82.44,-0.2316,-0.0179,0.2138,0.182458,33.373,-387.089685,-387.08081,-387.079866,-387.123823,9
111814,CCC1C2CCN2C1=O,3.482,78.95,-0.2364,0.0,0.2364,0.171744,32.067,-403.144865,-403.136311,-403.135367,-403.178323,9
111815,CCC1C2COC2C1=O,3.624,75.45,-0.2306,-0.0335,0.1971,0.158765,31.618,-423.004409,-422.995843,-422.994899,-423.038129,9
111816,CCC1C2OCC2C1=O,1.9476,75.41,-0.2424,-0.0287,0.2137,0.158598,31.641,-423.011219,-423.002645,-423.001701,-423.044951,9
111817,CCC1N2CCC2C1=O,1.7939,78.92,-0.2272,-0.0253,0.2019,0.170705,32.533,-403.121961,-403.113182,-403.112238,-403.156149,9
111818,CCN1C2CCC2C1=O,3.6767,80.27,-0.2349,0.0341,0.269,0.171747,32.25,-403.16147,-403.152769,-403.151825,-403.195519,9
111819,CCN1C2COC2C1=N,4.463,78.1,-0.2225,0.0229,0.2455,0.159608,31.641,-419.16785,-419.159282,-419.158338,-419.201857,9
111820,CCN1C2COC2C1=O,4.5256,73.25,-0.2374,0.0115,0.2489,0.147822,30.551,-439.074954,-439.066563,-439.065619,-439.108697,9
111821,COC1C2CCC2C1=O,2.0055,75.99,-0.2227,-0.0276,0.1951,0.158564,31.756,-423.002691,-422.994032,-422.993088,-423.036549,9
111822,COC1C2CCN2C1=N,2.8479,77.13,-0.2261,0.0051,0.2312,0.159763,31.448,-419.152721,-419.144182,-419.143238,-419.186461,9
111823,COC1C2CCN2C1=O,2.5567,72.52,-0.2313,-0.011,0.2203,0.147865,30.421,-439.056133,-439.047819,-439.046874,-439.089387,9
111824,COC1C2COC2C1=O,3.1455,68.98,-0.2246,-0.0432,0.1813,0.13467,30.111,-458.916178,-458.907753,-458.906808,-458.949854,9
111825,COC1C2OCC2C1=O,2.1276,69.16,-0.2319,-0.0361,0.1958,0.134489,30.06,-458.918361,-458.909947,-458.909003,-458.952073,9
111826,OCC1C2CCC2C1=O,3.5457,74.95,-0.2445,-0.0307,0.2138,0.159604,31.587,-423.011915,-423.003552,-423.002608,-423.045396,9
111827,OCC1C2CCN2C1=O,3.914,71.61,-0.2466,-0.0117,0.2349,0.148996,30.169,-439.067203,-439.0592,-439.058256,-439.100032,9
111828,OCC1C2COC2C1=O,3.584,68.1,-0.2418,-0.0455,0.1963,0.135803,29.894,-458.926224,-458.918128,-458.917184,-458.959421,9
111829,OCC1C2OCC2C1=O,3.1328,67.98,-0.2536,-0.041,0.2126,0.13565,29.951,-458.932655,-458.924554,-458.92361,-458.965811,9
111830,OCC1N2CCC2C1=O,2.5236,71.69,-0.2384,-0.033,0.2055,0.147268,31.236,-439.041383,-439.032843,-439.031899,-439.075486,9
111831,CCC1C2CCC=CC12,0.2823,90.91,-0.2254,0.0233,0.2487,0.207989,34.322,-351.162948,-351.154188,-351.153244,-351.196508,9
111832,CCC1C2COC=NC12,2.0614,78.85,-0.2305,0.0226,0.2531,0.17295,31.582,-403.1489,-403.140538,-403.139593,-403.182183,9
111833,CCC1C2OCC=CC12,1.1877,84.04,-0.2302,0.0135,0.2438,0.183611,32.873,-387.080019,-387.0715,-387.070556,-387.113299,9
111834,COC1C2CCC=CC12,0.8756,83.96,-0.2132,0.0278,0.241,0.184235,32.542,-387.080583,-387.072217,-387.071273,-387.11335,9
111835,COC1C2COC=NC12,1.663,72.54,-0.2239,0.0259,0.2498,0.148911,29.872,-439.063112,-439.054996,-439.054052,-439.096194,9
111836,COC1C2OCC=CC12,0.5925,76.44,-0.2135,0.0195,0.2329,0.159501,31.336,-422.988806,-422.98044,-422.979496,-423.021951,9
111837,OCC1C2C=CCCN12,2.0402,80.14,-0.2156,0.0082,0.2238,0.17263,32.262,-403.116963,-403.108588,-403.107644,-403.150193,9
111838,OCC1C2CCC=CC12,1.8646,83.33,-0.2333,0.0149,0.2482,0.184761,33.006,-387.083836,-387.075354,-387.074409,-387.11715,9
111839,OCC1C2COC=NC12,2.9323,71.42,-0.2414,0.0116,0.253,0.150088,29.854,-439.071,-439.063101,-439.062156,-439.103824,9
111840,OCC1C2OCC=CC12,2.9123,76.29,-0.2353,0.005,0.2403,0.160877,31.066,-423.002879,-422.994885,-422.993941,-423.035555,9
111841,CC12CCCC1C2CO,1.8972,85.01,-0.249,0.0674,0.3165,0.20692,36.039,-388.291197,-388.281767,-388.280823,-388.325357,9
111842,CC12CCCN1C2CO,2.5271,81.74,-0.2187,0.0691,0.2877,0.194585,35.4,-404.327846,-404.318502,-404.317557,-404.362256,9
111843,CC12CCOC1C2CO,3.0005,77.67,-0.2415,0.0769,0.3185,0.183107,34.021,-424.210316,-424.201315,-424.20037,-424.244279,9
111844,CC12COCC1C2CO,2.2809,78.12,-0.2489,0.068,0.317,0.18299,34.379,-424.213677,-424.204566,-424.203621,-424.247391,9
111845,CC12OCCC1C2CO,2.9081,77.55,-0.2389,0.0731,0.312,0.183041,34.036,-424.214099,-424.205082,-424.204138,-424.24814,9
111846,CC12OCOC1C2CO,2.6215,70.66,-0.2438,0.0786,0.3225,0.159057,32.496,-460.134826,-460.126216,-460.125272,-460.168051,9
111847,CCC1C2CCCC12C,0.1377,92.46,-0.2476,0.0792,0.3268,0.230098,37.387,-352.369923,-352.360203,-352.359259,-352.404421,9
111848,CCC1C2CCCC12O,1.3071,84.95,-0.2425,0.0777,0.3202,0.2064,36.318,-388.293764,-388.284308,-388.283364,-388.327986,9
111849,CCC1C2CCOC12C,1.2715,85.56,-0.2275,0.0803,0.3077,0.205811,35.897,-388.291537,-388.282122,-388.281178,-388.325551,9
111850,CCC1C2COCC12C,1.5018,85.59,-0.242,0.0825,0.3244,0.206207,35.681,-388.292973,-388.283601,-388.282657,-388.326896,9
111851,CCC1C2COCC12O,1.3399,78.25,-0.2425,0.072,0.3145,0.182506,34.529,-424.214878,-424.205842,-424.204898,-424.248416,9
111852,CCC1C2OCCC12C,1.4798,85.63,-0.2298,0.0882,0.318,0.205886,35.804,-388.288466,-388.27899,-388.278046,-388.322943,9
111853,CCC1C2OCCC12O,1.4402,78.26,-0.2288,0.0727,0.3015,0.182072,34.728,-424.210513,-424.201338,-424.200394,-424.244633,9
111854,CCC1C2OCOC12C,1.2246,78.2,-0.2399,0.0872,0.3272,0.181608,34.317,-424.213089,-424.20385,-424.202906,-424.247595,9
111855,CCN1C2COCC12C,0.7916,82.63,-0.2187,0.0867,0.3053,0.194048,34.992,-404.330334,-404.321085,-404.320141,-404.364137,9
111856,COC1C2CCCC12C,0.9518,85.84,-0.2323,0.0807,0.3129,0.20615,35.707,-388.287431,-388.278045,-388.277101,-388.321248,9
111857,COC1C2CCCC12O,1.0809,78.32,-0.2328,0.0773,0.31,0.182534,34.577,-424.210529,-424.201447,-424.200502,-424.244054,9
111858,COC1C2CCOC12C,2.2427,78.86,-0.2223,0.0757,0.298,0.18198,34.23,-424.204623,-424.195465,-424.19452,-424.238288,9
111859,COC1C2COCC12C,2.2438,79.08,-0.2299,0.0794,0.3093,0.181922,34.118,-424.204627,-424.195388,-424.194443,-424.238471,9
111860,COC1C2COCC12O,1.921,71.6,-0.2351,0.0691,0.3042,0.158212,33.026,-460.126006,-460.117035,-460.116091,-460.159672,9
111861,COC1C2OCCC12C,0.8676,78.47,-0.2128,0.0855,0.2984,0.182153,34.139,-424.202646,-424.193471,-424.192527,-424.236383,9
111862,COC1C2OCCC12O,1.5032,71.01,-0.2162,0.073,0.2892,0.158421,33.04,-460.12432,-460.115429,-460.114485,-460.157812,9
111863,COC1C2OCOC12C,1.6101,71.68,-0.2189,0.0779,0.2968,0.157741,32.728,-460.121813,-460.112822,-460.111878,-460.155524,9
111864,OCC1C2CCCC12O,2.0973,77.88,-0.2444,0.0683,0.3127,0.183139,34.851,-424.214366,-424.205196,-424.204252,-424.248655,9
111865,OCC1C2COCC12O,1.0823,70.7,-0.2537,0.0654,0.3192,0.159237,33.315,-460.135283,-460.126441,-460.125497,-460.168727,9
111866,OCC1C2OCCC12O,3.3528,70.35,-0.2392,0.0637,0.3029,0.159292,32.916,-460.131853,-460.123161,-460.122217,-460.165529,9
111867,CCC1C2CCCCC12,0.125,91.93,-0.2532,0.0779,0.3311,0.231991,35.763,-352.366382,-352.357343,-352.356398,-352.40005,9
111868,CCC1C2CCCOC12,1.3389,84.96,-0.2222,0.0769,0.2991,0.20751,34.411,-388.281568,-388.272615,-388.271671,-388.315535,9
111869,CCC1C2CCOCC12,1.2603,85.02,-0.2416,0.0785,0.3201,0.208087,34.08,-388.287414,-388.278678,-388.277734,-388.32079,9
111870,CCC1C2COCCN12,0.3388,81.81,-0.2145,0.0838,0.2983,0.196098,33.304,-404.320892,-404.312276,-404.311332,-404.354143,9
111871,CCC1C2COCOC12,1.7568,77.99,-0.2472,0.0806,0.3278,0.184117,32.428,-424.212284,-424.203808,-424.202863,-424.245649,9
111872,CCC1C2OCCOC12,0.8039,78.48,-0.225,0.0757,0.3006,0.183244,32.872,-424.198655,-424.189872,-424.188928,-424.232999,9
111873,CCN1C2CCOCC12,1.1458,82.14,-0.2181,0.0835,0.3016,0.196116,33.283,-404.323384,-404.314832,-404.313888,-404.356444,9
111874,COC1C2CCCCC12,1.01,85.27,-0.2335,0.0777,0.3112,0.208084,34.032,-388.283309,-388.274562,-388.273618,-388.316568,9
111875,COC1C2CCCOC12,0.4324,77.87,-0.2124,0.0742,0.2866,0.183863,32.631,-424.197189,-424.188634,-424.18769,-424.230361,9
111876,COC1C2CCOCC12,1.6379,78.39,-0.2302,0.0736,0.3038,0.183887,32.455,-424.19944,-424.190872,-424.189927,-424.232805,9
111877,COC1C2COCOC12,1.8466,71.4,-0.2363,0.0754,0.3117,0.160061,30.746,-460.121882,-460.113664,-460.11272,-460.154842,9
111878,COC1C2NCCOC12,1.2448,75.05,-0.2068,0.0648,0.2716,0.172034,32.297,-440.229429,-440.220887,-440.219943,-440.262645,9
111879,COC1C2OCCOC12,1.1234,71.52,-0.225,0.0632,0.2882,0.159659,31.067,-460.109371,-460.101133,-460.100189,-460.142213,9
111880,OCC1C2CCCCC12,1.3006,84.95,-0.2536,0.0727,0.3264,0.208634,34.435,-388.286498,-388.277712,-388.276768,-388.31998,9
111881,OCC1C2CCCCN12,2.7491,81.71,-0.2073,0.0655,0.2728,0.196534,33.725,-404.320198,-404.311532,-404.310587,-404.353481,9
111882,OCC1C2CCCOC12,0.9605,77.94,-0.2276,0.0693,0.2968,0.184241,33.016,-424.201912,-424.193227,-424.192283,-424.235723,9
111883,OCC1C2CCOCC12,2.4527,77.5,-0.2426,0.0656,0.3082,0.184731,32.869,-424.207911,-424.199352,-424.198408,-424.241279,9
111884,OCC1C2COCCN12,1.7975,74.33,-0.221,0.0583,0.2792,0.172735,32.077,-440.23977,-440.231369,-440.230425,-440.272919,9
111885,OCC1C2COCOC12,3.0969,70.31,-0.2524,0.0752,0.3277,0.16143,30.677,-460.134356,-460.126403,-460.125459,-460.167058,9
111886,OCC1C2OCCOC12,2.6901,70.54,-0.2347,0.0642,0.2988,0.160635,31.026,-460.12072,-460.112558,-460.111614,-460.153861,9
111887,CC1=CC(CO)C2CC12,1.879,84.6,-0.2234,0.0196,0.243,0.182953,34.458,-387.08849,-387.079546,-387.078602,-387.122014,9
111888,CC1=CC(CO)C2NC12,2.3356,81.16,-0.2301,0.0136,0.2437,0.171608,33.621,-403.12769,-403.118866,-403.117922,-403.161176,9
111889,CC1=CC(CO)C2OC12,2.0587,77.05,-0.2381,0.0007,0.2388,0.158772,32.91,-423.011019,-423.00226,-423.001316,-423.04452,9
111890,CC1=CC(CO)N2CC12,2.8666,80.9,-0.223,0.0112,0.2342,0.171335,33.334,-403.127282,-403.1186,-403.117656,-403.160494,9
111891,CCC1C=C(C)C2CC12,0.2694,92.22,-0.2165,0.0282,0.2447,0.206142,35.797,-351.166893,-351.157659,-351.156715,-351.200704,9
111892,CCC1C=C(C)C2NC12,1.4504,88.79,-0.2233,0.0216,0.245,0.194835,34.93,-367.205962,-367.196872,-367.195928,-367.239679,9
111893,CCC1C=C(C)C2OC12,1.6736,84.6,-0.2333,0.0086,0.2419,0.182062,34.199,-387.089758,-387.080739,-387.079795,-387.123483,9
111894,CCC1N=C(N)C2OC12,1.9553,77.59,-0.2309,0.0136,0.2445,0.160149,32.735,-419.206862,-419.198341,-419.197397,-419.239957,9
111895,COC1C=C(C)C2CC12,1.0674,85.66,-0.2229,0.0179,0.2408,0.182196,34.134,-387.08077,-387.07174,-387.070796,-387.114562,9
111896,COC1C=C(C)C2NC12,2.0499,82.27,-0.2255,0.0125,0.2379,0.170684,33.341,-403.115701,-403.106781,-403.105837,-403.149452,9
111897,COC1C=C(C)C2OC12,2.7643,78.07,-0.24,-0.0006,0.2394,0.157893,32.62,-422.998395,-422.989538,-422.988594,-423.032185,9
111898,NC1=NC(CO)C2OC12,3.9542,70.13,-0.2367,0.0034,0.2401,0.137389,30.954,-455.130701,-455.122694,-455.12175,-455.163224,9
111899,CC1=CC(CO)C(=O)C1,3.8894,78.55,-0.2457,-0.0292,0.2165,0.158406,33.497,-423.064583,-423.055614,-423.05467,-423.098449,9
111900,CC1=CC(CO)C(=O)N1,4.9946,75.05,-0.2216,-0.0078,0.2138,0.147917,32.871,-439.139262,-439.130504,-439.12956,-439.172663,9
111901,CC1=NC(CO)C(=N)N1,5.5175,76.1,-0.2331,-0.0061,0.2271,0.14821,33.233,-435.29827,-435.289209,-435.288265,-435.332297,9
111902,CC1=NC(CO)C(=O)N1,4.656,70.9,-0.2498,-0.018,0.2318,0.136232,32.039,-455.201751,-455.192952,-455.192008,-455.235551,9
111903,CC1=NC(CO)C(=O)O1,3.1466,66.75,-0.2719,-0.028,0.2439,0.12373,30.765,-475.078699,-475.070139,-475.069195,-475.112351,9
111904,CCC1C=C(C)CC1=O,2.6818,86.17,-0.235,-0.0151,0.2199,0.181185,35.463,-387.138983,-387.129409,-387.128465,-387.173708,9
111905,CCC1C=C(C)NC1=O,3.509,82.6,-0.2101,0.0039,0.214,0.170556,35.014,-403.212917,-403.203496,-403.202552,-403.247111,9
111906,CCC1N=C(C)NC1=N,3.7271,83.49,-0.226,0.0039,0.2299,0.171102,34.986,-399.375142,-399.365613,-399.364668,-399.409628,9
111907,CCC1N=C(C)NC1=O,3.0142,78.23,-0.2404,-0.008,0.2324,0.159173,33.763,-419.279311,-419.270055,-419.269111,-419.313551,9
111908,CCC1N=C(C)OC1=O,2.266,73.94,-0.2655,-0.0186,0.2469,0.146771,32.409,-439.157098,-439.14811,-439.147166,-439.191157,9
111909,CCC1N=C(N)NC1=O,3.7837,74.93,-0.233,0.0053,0.2383,0.148767,33.288,-435.334295,-435.325367,-435.324423,-435.368036,9
111910,CCN1C=C(CC1=O)C,3.2686,84.19,-0.1999,0.0036,0.2036,0.170253,34.625,-403.210075,-403.200583,-403.199639,-403.244829,9
111911,COC1C=C(C)CC1=O,2.3983,79.94,-0.2243,-0.0249,0.1995,0.157097,33.918,-423.04957,-423.040142,-423.039198,-423.084511,9
111912,COC1C=C(C)NC1=O,3.1005,76.15,-0.2187,-0.0121,0.2066,0.146437,33.462,-439.121554,-439.112324,-439.11138,-439.155657,9
111913,NC1=NC(CO)C(=O)N1,5.5254,67.61,-0.2394,-0.0038,0.2356,0.125833,31.592,-471.257098,-471.248624,-471.24768,-471.290386,9
111914,NCC1N=C(N)NC1=O,4.7926,71.23,-0.2284,0.0034,0.2318,0.138198,32.669,-451.376084,-451.367328,-451.366384,-451.409599,9
111915,CC1=CC(CO)C(O)C1,0.8852,81.51,-0.2333,0.0253,0.2585,0.1818,36.289,-424.236618,-424.226951,-424.226007,-424.270998,9
111916,CC1CC(C)=CC1CO,1.9909,88.04,-0.2291,0.0193,0.2485,0.205558,37.569,-388.309465,-388.299548,-388.298604,-388.344016,9
111917,CC1OC(C)=NC1CO,2.5526,76.33,-0.2417,0.0202,0.262,0.170599,34.657,-440.314392,-440.304854,-440.30391,-440.349693,9
111918,CC1OC(N)=NC1CO,3.4386,72.82,-0.2254,0.0471,0.2725,0.160257,34.188,-456.3709,-456.361779,-456.360834,-456.404992,9
111919,CCC1C=C(C)CC1C,0.2378,95.75,-0.2229,0.0334,0.2563,0.228682,38.916,-352.38712,-352.376924,-352.37598,-352.421865,9
111920,CCC1C=C(C)CC1O,1.5806,88.79,-0.2338,0.0239,0.2576,0.205066,37.662,-388.315139,-388.305196,-388.304252,-388.349797,9
111921,CCC1N=C(C)OC1C,1.3127,83.83,-0.2366,0.031,0.2676,0.193463,36.423,-404.390605,-404.380615,-404.379671,-404.42618,9
111922,CCC1N=C(N)OC1C,1.6302,80.31,-0.2187,0.0577,0.2763,0.183294,35.863,-420.44653,-420.437008,-420.436064,-420.480908,9
111923,COC1C=C(C)CC1C,1.0368,89.42,-0.2348,0.0204,0.2552,0.204677,37.336,-388.305567,-388.295473,-388.294529,-388.340583,9
111924,COC1C=C(C)CC1O,1.695,82.04,-0.2392,0.0192,0.2585,0.181486,35.73,-424.233394,-424.22377,-424.222826,-424.267929,9
111925,CCC1C=C2CC3C1C23,0.9932,89.76,-0.2065,-0.0272,0.1793,0.182996,31.901,-349.857011,-349.849107,-349.848163,-349.889332,9
111926,CCC1C=C2CC3C2N13,0.8592,85.46,-0.2089,-0.0424,0.1665,0.171021,31.288,-365.890108,-365.882273,-365.881329,-365.922404,9
111927,CCC1C=C2CN3C1C23,1.0644,86.21,-0.2091,-0.0345,0.1745,0.171293,31.188,-365.891135,-365.883301,-365.882357,-365.923424,9
111928,CCC1N=C2OC3C1C23,3.43,77.4,-0.2177,-0.0558,0.1619,0.145882,30.496,-401.813496,-401.805727,-401.804782,-401.8458,9
111929,COC1C=C2CC3C1C23,0.4989,84.0,-0.2117,-0.0304,0.1813,0.159217,30.195,-385.772666,-385.765028,-385.764084,-385.804792,9
111930,COC1C=C2CN3C1C23,1.5513,80.41,-0.2145,-0.0381,0.1765,0.147473,29.471,-401.805608,-401.798039,-401.797094,-401.837716,9
111931,OCC1C=C2CC3C1C23,2.1966,82.5,-0.206,-0.0271,0.1789,0.159597,30.576,-385.777796,-385.77013,-385.769185,-385.809932,9
111932,OCC1C=C2CC3C2N13,0.7844,76.98,-0.2123,-0.0458,0.1665,0.147901,29.799,-401.811681,-401.804212,-401.803268,-401.843526,9
111933,OCC1C=C2CN3C1C23,1.6152,78.98,-0.2086,-0.0348,0.1738,0.147855,29.88,-401.811497,-401.80389,-401.802945,-401.843629,9
111934,OCC1N=C2CC3C1N23,2.8897,73.3,-0.2475,-0.0523,0.1953,0.137145,28.25,-417.897761,-417.890621,-417.889677,-417.929443,9
111935,OCC1N=C2NC3C1C23,4.4423,74.39,-0.2339,-0.0615,0.1724,0.13621,28.993,-417.859335,-417.852094,-417.851149,-417.891042,9
111936,OCC1N=C2OC3C1C23,4.0011,69.8,-0.2275,-0.0657,0.1618,0.123133,28.656,-437.737487,-437.730234,-437.72929,-437.769251,9
111937,CCC1C=CC(=O)C1=O,5.0836,76.18,-0.2311,-0.0929,0.1382,0.135299,31.173,-421.870525,-421.861938,-421.860994,-421.904443,9
111938,CCN1C=CC(=O)C1=N,4.4249,78.89,-0.2239,-0.0789,0.145,0.136798,31.015,-418.051658,-418.043174,-418.04223,-418.085409,9
111939,CCN1C=CC(=O)C1=O,5.8663,73.83,-0.2387,-0.0916,0.1471,0.124042,30.437,-437.941087,-437.932608,-437.931663,-437.975098,9
111940,CNC1C=CC(=O)C1=O,5.5854,74.35,-0.2255,-0.0924,0.1331,0.123773,30.706,-437.901265,-437.892681,-437.891737,-437.935313,9
111941,COC1C=CC(=O)C1=O,4.3201,69.86,-0.2294,-0.0967,0.1328,0.111274,29.625,-457.779443,-457.771107,-457.770163,-457.813061,9
111942,OCC1C=CC(=O)C1=O,4.6866,68.91,-0.2338,-0.0941,0.1397,0.11184,29.88,-457.791536,-457.783173,-457.782229,-457.825225,9
111943,CC1C(CO)C=CC1=O,3.4697,77.8,-0.2348,-0.0416,0.1932,0.159086,33.455,-423.057971,-423.048922,-423.047978,-423.09215,9
111944,CCC1C=CC(=O)C1C,3.5371,85.14,-0.2337,-0.0425,0.1912,0.182511,34.739,-387.136111,-387.126833,-387.125889,-387.170483,9
111945,CCC1C=CC(=O)C1O,3.0523,78.06,-0.2485,-0.055,0.1935,0.15911,33.145,-423.062253,-423.05339,-423.052446,-423.096091,9
111946,CCC1C=CC(=O)N1C,4.2493,82.45,-0.2341,-0.0261,0.2079,0.171064,33.957,-403.204059,-403.194748,-403.193804,-403.238363,9
111947,CN1C(CO)C=CC1=O,3.3341,74.42,-0.2451,-0.0336,0.2115,0.147825,32.374,-439.126002,-439.117122,-439.116178,-439.159731,9
111948,COC1C=CC(=O)C1C,3.9061,78.91,-0.2376,-0.0493,0.1883,0.158309,33.21,-423.049963,-423.040752,-423.039808,-423.084967,9
111949,COC1C=CC(=O)C1O,4.4917,71.49,-0.2304,-0.058,0.1724,0.135169,31.674,-458.970689,-458.961953,-458.961008,-459.005344,9
111950,OCC1C=CC(=O)C1O,2.3474,70.74,-0.249,-0.0543,0.1947,0.135779,31.818,-458.98405,-458.97543,-458.974485,-459.017653,9
111951,CC1C=CC(CO)C1=O,1.7084,77.28,-0.2409,-0.0189,0.222,0.158121,33.877,-423.053518,-423.044221,-423.043276,-423.08818,9
111952,CCC1C=CC(C)C1=O,2.3374,84.64,-0.2371,-0.0159,0.2212,0.181599,35.14,-387.132763,-387.123255,-387.122311,-387.167654,9
111953,CCC1C=CC(O)C1=O,2.475,77.14,-0.25,-0.0283,0.2217,0.158138,33.723,-423.054241,-423.045109,-423.044164,-423.088573,9
111954,CCC1C=CN(C)C1=O,2.9654,82.54,-0.2082,0.0,0.2082,0.170683,34.283,-403.202403,-403.192956,-403.192012,-403.236959,9
111955,CCC1N=CN(C)C1=N,3.5305,83.02,-0.2235,-0.0023,0.2212,0.171582,33.963,-399.36115,-399.351716,-399.350771,-399.395768,9
111956,CCC1N=CN(C)C1=O,2.4595,78.25,-0.2433,-0.0143,0.229,0.159563,32.951,-419.26602,-419.256759,-419.255815,-419.300499,9
111957,CCN1C=CC(C)C1=O,2.9995,81.98,-0.2074,0.0005,0.2079,0.170721,34.27,-403.204871,-403.195508,-403.194563,-403.2396,9
111958,CCN1C=CC(O)C1=O,4.1941,74.66,-0.2177,-0.0213,0.1964,0.147051,33.147,-439.121212,-439.112024,-439.111079,-439.156054,9
111959,CCN1C=NC(C)C1=N,3.593,82.12,-0.2222,-0.0017,0.2205,0.171638,33.935,-399.362958,-399.353682,-399.352738,-399.397484,9
111960,CCN1C=NC(C)C1=O,2.5535,77.43,-0.242,-0.0135,0.2284,0.159564,32.943,-419.268198,-419.259001,-419.258057,-419.303122,9
111961,CN1C=CC(CO)C1=O,2.5396,75.16,-0.2093,-0.0004,0.2089,0.147206,33.019,-439.123006,-439.113767,-439.112823,-439.157379,9
111962,CN1C=NC(CO)C1=N,5.3084,75.6,-0.231,-0.0121,0.2189,0.148684,32.237,-435.284144,-435.275172,-435.274228,-435.318296,9
111963,CN1C=NC(CO)C1=O,4.1682,70.89,-0.2503,-0.0243,0.226,0.136601,31.262,-455.188362,-455.179541,-455.178597,-455.222429,9
111964,CNC1C=CC(O)C1=O,2.8782,74.43,-0.2284,-0.0281,0.2003,0.146814,33.122,-439.086744,-439.077698,-439.076753,-439.120925,9
111965,COC1C=CC(C)C1=O,3.1905,78.42,-0.2385,-0.0235,0.215,0.157433,33.592,-423.039955,-423.030586,-423.029641,-423.074978,9
111966,COC1C=CC(O)C1=O,3.3997,70.99,-0.2549,-0.0322,0.2226,0.134003,32.148,-458.961767,-458.952814,-458.95187,-458.996049,9
111967,COC1C=CN(C)C1=O,3.6651,76.24,-0.2154,-0.0165,0.1989,0.146501,32.735,-439.107276,-439.097986,-439.097041,-439.141886,9
111968,OCC1C=CC(O)C1=O,1.8911,69.85,-0.2525,-0.0313,0.2212,0.134703,32.432,-458.974876,-458.965967,-458.965023,-459.008994,9
111969,CC1C(O)C=CC1CO,1.5094,79.47,-0.2503,0.0115,0.2618,0.182447,36.034,-424.227804,-424.218291,-424.217347,-424.261883,9
111970,CC1C=CC(CO)C1C,1.2945,87.07,-0.2308,0.0283,0.259,0.205691,37.318,-388.299397,-388.289715,-388.288771,-388.333474,9
111971,CC1C=CC(CO)C1O,1.5255,80.36,-0.2344,0.0282,0.2625,0.181928,36.211,-424.228424,-424.218833,-424.217888,-424.262644,9
111972,CCC1C=CC(C)C1C,0.1969,94.38,-0.2313,0.0267,0.258,0.229069,38.634,-352.377966,-352.368038,-352.367094,-352.412243,9
111973,CCC1C=CC(C)C1O,1.3639,87.76,-0.2348,0.0267,0.2616,0.20523,37.527,-388.306541,-388.296703,-388.295759,-388.341014,9
111974,CCC1C=CC(O)C1C,1.6802,86.69,-0.2501,0.01,0.2601,0.205928,37.293,-388.306374,-388.296655,-388.295711,-388.340615,9
111975,CCC1C=CC(O)C1O,2.3598,79.53,-0.2516,-0.002,0.2497,0.182927,35.353,-424.236646,-424.227441,-424.226497,-424.270581,9
111976,COC1C=CC(C)C1C,1.0755,87.95,-0.2402,0.0206,0.2609,0.204993,37.056,-388.29491,-388.285104,-388.28416,-388.329408,9
111977,COC1C=CC(C)C1O,1.7162,80.68,-0.2485,0.013,0.2615,0.181882,35.428,-424.226152,-424.21673,-424.215786,-424.260373,9
111978,COC1C=CC(O)C1C,2.495,80.0,-0.2513,0.0003,0.2516,0.182039,35.46,-424.224658,-424.215183,-424.214239,-424.258884,9
111979,COC1C=CC(O)C1O,3.0855,72.71,-0.2502,-0.0104,0.2398,0.159163,33.66,-460.151631,-460.142734,-460.14179,-460.185074,9
111980,OCC1C=CC(O)C1O,1.7775,72.3,-0.2551,-0.0006,0.2545,0.159481,34.038,-460.158024,-460.149033,-460.148089,-460.19189,9
111981,CC12CC1C(CO)C=C2,1.3444,84.14,-0.2232,0.0238,0.247,0.182653,34.655,-387.085562,-387.076604,-387.07566,-387.118898,9
111982,CC12CN1C(CO)C=C2,2.5269,80.14,-0.2259,0.0054,0.2313,0.171093,33.6,-403.12658,-403.117943,-403.116999,-403.159593,9
111983,CC12NC1C(CO)C=C2,2.221,80.3,-0.2308,0.0089,0.2397,0.171372,33.857,-403.126571,-403.117779,-403.116835,-403.159816,9
111984,CC12OC1C(CO)C=C2,0.6408,76.47,-0.2409,0.0056,0.2464,0.158289,33.262,-423.012737,-423.00394,-423.002996,-423.046062,9
111985,CCC1C=CC2(C)CC12,0.2203,91.53,-0.2226,0.0222,0.2448,0.206029,35.964,-351.163929,-351.154732,-351.153788,-351.197506,9
111986,CCC1C=CC2(C)NC12,1.5378,87.98,-0.2258,0.0169,0.2427,0.194545,35.183,-367.20502,-367.195943,-367.194999,-367.238561,9
111987,CCC1C=CC2(C)OC12,1.6769,83.87,-0.2404,0.0042,0.2446,0.181683,34.552,-387.091179,-387.082146,-387.081202,-387.12477,9
111988,CCC1C=CC2(O)CC12,1.2618,83.77,-0.2269,0.0177,0.2447,0.18227,34.89,-387.085472,-387.076538,-387.075594,-387.118798,9
111989,COC1C=CC2(C)CC12,0.9426,85.06,-0.2279,0.0119,0.2399,0.182028,34.326,-387.077425,-387.068423,-387.067479,-387.111012,9
111990,COC1C=CC2(C)NC12,2.1349,81.49,-0.2254,0.0075,0.2329,0.170412,33.593,-403.114314,-403.105422,-403.104477,-403.147834,9
111991,COC1C=CC2(C)OC12,2.7241,77.36,-0.2449,-0.0051,0.2398,0.157599,32.947,-422.999343,-422.9905,-422.989556,-423.032892,9
111992,COC1C=CC2(O)CC12,1.1168,77.24,-0.2313,0.0067,0.238,0.158243,33.26,-422.998342,-422.989596,-422.988652,-423.031712,9
111993,OCC1C=CC2(O)CC12,2.3218,76.45,-0.2277,0.0195,0.2472,0.158884,33.582,-423.007069,-422.998373,-422.997429,-423.04015,9
111994,CC1C2C(CO)N=CN12,2.5332,75.23,-0.2383,-0.0088,0.2294,0.160752,31.705,-419.183194,-419.174918,-419.173974,-419.215978,9
111995,CC1C2C=CC(CO)C12,1.4041,83.34,-0.2225,0.0218,0.2443,0.183351,34.054,-387.079615,-387.070857,-387.069913,-387.112741,9
111996,CC1C2C=CC(CO)N12,2.6094,79.49,-0.2219,0.0034,0.2252,0.171729,33.039,-403.117628,-403.109178,-403.108234,-403.150475,9
111997,CCC1C=CC2C(C)C12,0.221,90.6,-0.2217,0.0204,0.2421,0.20673,35.367,-351.157848,-351.148847,-351.147902,-351.191239,9
111998,CCC1C=CC2C(O)C12,1.4889,83.06,-0.2216,0.0071,0.2287,0.183164,33.957,-387.083739,-387.075111,-387.074167,-387.116804,9
111999,CN1C2C=CC(CO)C12,1.3574,79.89,-0.2211,0.0089,0.23,0.171312,33.213,-403.111265,-403.102614,-403.101669,-403.144347,9
112000,COC1C=CC2C(C)C12,0.8791,84.13,-0.2281,0.01,0.2381,0.182657,33.771,-387.07279,-387.06393,-387.062986,-387.106211,9
112001,COC1C=CC2C(O)C12,2.4046,76.58,-0.2241,0.0035,0.2276,0.159653,32.01,-422.999884,-422.991608,-422.990664,-423.032614,9
112002,COC1C=CC2C1N2C,1.9364,81.06,-0.2229,-0.0023,0.2207,0.170539,32.908,-403.106241,-403.097501,-403.096557,-403.139727,9
112003,OCC1C=CC2C(O)C12,1.9063,75.58,-0.2273,-0.0001,0.2272,0.159743,32.799,-423.005242,-422.996781,-422.995837,-423.038168,9
112004,CC12CC1C=CC2CO,1.4088,83.41,-0.223,0.024,0.2471,0.182651,34.606,-387.08528,-387.076362,-387.075418,-387.118546,9
112005,CC12CN1C=NC2CO,2.3201,75.31,-0.2456,-0.0081,0.2374,0.16017,32.194,-419.18997,-419.18156,-419.180616,-419.222835,9
112006,CC12NC1C=CC2CO,2.0413,79.64,-0.2307,0.0076,0.2383,0.171366,33.834,-403.126471,-403.117692,-403.116748,-403.159709,9
112007,CC12OC1C=CC2CO,0.8488,75.71,-0.2419,0.0037,0.2456,0.158315,33.244,-423.01228,-423.003495,-423.00255,-423.045585,9
112008,CCC1C=CC2CC12C,0.27,90.69,-0.2225,0.0225,0.245,0.206041,35.906,-351.163825,-351.154677,-351.153733,-351.197335,9
112009,CCC1C=CC2CC12O,1.3434,83.51,-0.2259,0.0186,0.2445,0.18223,34.863,-387.086716,-387.077792,-387.076848,-387.120046,9
112010,CCC1C=CC2NC12C,1.5362,87.17,-0.2251,0.0156,0.2407,0.194585,35.125,-367.204931,-367.195885,-367.194941,-367.238449,9
112011,CCC1C=CC2OC12C,1.7193,82.98,-0.2415,0.0026,0.244,0.181744,34.514,-387.090807,-387.081801,-387.080856,-387.124357,9
112012,COC1C=CC2CC12C,0.8566,84.31,-0.228,0.0119,0.2399,0.182012,34.299,-387.077731,-387.068755,-387.067811,-387.111236,9
112013,COC1C=CC2CC12O,1.0557,76.98,-0.231,0.0077,0.2387,0.158388,33.132,-423.000491,-422.991835,-422.990891,-423.033697,9
112014,COC1C=CC2NC12C,2.0259,80.72,-0.2253,0.0061,0.2314,0.170424,33.56,-403.114528,-403.105654,-403.10471,-403.148002,9
112015,COC1C=CC2OC12C,2.6695,76.53,-0.2453,-0.0069,0.2384,0.157603,32.946,-422.999532,-422.990687,-422.989743,-423.033072,9
112016,OCC1C=CC2CC12O,2.7467,75.99,-0.2289,0.0167,0.2456,0.159338,33.113,-423.01145,-423.00307,-423.002126,-423.044046,9
112017,CCC1C=CC2CC1C2,0.2196,90.4,-0.2298,0.0208,0.2506,0.208398,33.348,-351.157678,-351.149479,-351.148535,-351.190245,9
112018,CCC1C=CC2CC1O2,1.5762,82.85,-0.2325,0.0047,0.2372,0.18422,31.951,-387.079153,-387.071127,-387.070183,-387.111708,9
112019,COC1C=CC2CC1C2,0.8899,84.02,-0.2373,0.012,0.2492,0.184377,31.755,-387.073064,-387.065026,-387.064082,-387.10569,9
112020,COC1C=CC2CC1O2,2.6039,76.49,-0.2355,-0.0027,0.2329,0.160071,30.374,-422.990706,-422.98284,-422.981895,-423.023331,9
112021,OCC1C=CC2CC1C2,1.4265,83.02,-0.2289,0.0223,0.2512,0.18491,32.098,-387.079237,-387.071239,-387.070294,-387.1116,9
112022,OCC1C=CC2CC1O2,0.56,75.44,-0.2338,0.0057,0.2395,0.160761,30.705,-423.000725,-422.992903,-422.991959,-423.033063,9
112023,CCC1C=CC2CCC12,0.1994,90.83,-0.2319,0.0251,0.257,0.207613,33.849,-351.161823,-351.153225,-351.15228,-351.195062,9
112024,CCC1C=CC2COC12,1.4418,83.8,-0.2412,0.0169,0.2581,0.183927,32.02,-387.086342,-387.078009,-387.077065,-387.119533,9
112025,CCC1C=CC2OCC12,2.0404,82.95,-0.2389,0.0105,0.2494,0.183971,32.08,-387.083137,-387.074785,-387.073841,-387.116362,9
112026,COC1C=CC2CCC12,0.9353,84.42,-0.2402,0.0177,0.2579,0.183689,32.173,-387.077662,-387.069248,-387.068303,-387.111005,9
112027,COC1C=CC2COC12,2.4665,77.51,-0.2387,0.0089,0.2477,0.159818,30.382,-422.994897,-422.986754,-422.98581,-423.028083,9
112028,COC1C=CC2OCC12,2.5551,76.58,-0.2407,0.003,0.2437,0.160106,30.392,-422.998462,-422.990348,-422.989404,-423.031569,9
112029,OCC1C=CC2CCC12,1.5039,83.16,-0.2367,0.017,0.2537,0.184273,32.616,-387.082772,-387.074384,-387.07344,-387.115892,9
112030,OCC1C=CC2COC12,0.5832,76.35,-0.2414,0.0185,0.2599,0.160583,30.717,-423.008016,-422.999924,-422.99898,-423.040934,9
112031,OCC1C=CC2OCC12,2.044,75.71,-0.2404,0.0115,0.2519,0.16055,30.773,-423.004456,-422.996332,-422.995388,-423.037499,9
112032,CCC1C=CC=CC=C1,0.1983,92.86,-0.2099,-0.0332,0.1767,0.184381,33.339,-349.977911,-349.969371,-349.968427,-350.010929,9
112033,COC1C=CC=CC=C1,0.9833,87.09,-0.2211,-0.0368,0.1843,0.160364,31.566,-385.892666,-385.884401,-385.883457,-385.925545,9
112034,OCC1C=CC=CC=C1,1.6655,85.41,-0.2157,-0.0424,0.1733,0.161384,31.847,-385.900616,-385.892445,-385.891501,-385.933268,9
112035,CC1(C)CC=CC1CO,1.5283,86.05,-0.2377,0.0207,0.2584,0.205086,37.855,-388.301858,-388.292094,-388.29115,-388.335906,9
112036,CC1(C)OC=NC1CO,2.5118,74.72,-0.2471,0.0157,0.2628,0.170513,34.709,-440.306789,-440.297528,-440.296584,-440.341319,9
112037,CC1(O)CC=CC1CO,2.1847,79.47,-0.2349,0.0265,0.2615,0.181407,36.654,-424.230416,-424.220903,-424.219959,-424.264248,9
112038,CCC1C=CCC1(C)C,0.117,93.62,-0.2326,0.0277,0.2603,0.228436,39.08,-352.380931,-352.370965,-352.370021,-352.415077,9
112039,CCC1C=CCC1(C)O,1.2311,86.68,-0.2352,0.0248,0.26,0.204759,37.992,-388.309443,-388.299673,-388.298729,-388.343486,9
112040,CCC1N=COC1(C)C,1.7647,82.09,-0.2422,0.0267,0.2688,0.193372,36.467,-404.38321,-404.373499,-404.372555,-404.418014,9
112041,COC1C=CCC1(C)C,1.0291,87.21,-0.2412,0.0209,0.2621,0.204499,37.454,-388.297881,-388.288057,-388.287113,-388.332123,9
112042,COC1C=CCC1(C)O,1.2661,80.06,-0.2415,0.0171,0.2586,0.180897,36.306,-424.226367,-424.216797,-424.215852,-424.260434,9
112043,CCC1C=CCC11CC1,0.1094,90.85,-0.2336,0.027,0.2606,0.206448,35.242,-351.159145,-351.150154,-351.149209,-351.192874,9
112044,CCC1C=CCC11CO1,1.8131,83.58,-0.244,0.0204,0.2644,0.182321,33.703,-387.085854,-387.077047,-387.076103,-387.119641,9
112045,CCC1N=COC11CC1,1.5456,79.63,-0.2344,0.0226,0.257,0.171139,32.704,-403.154189,-403.145539,-403.144594,-403.188069,9
112046,COC1C=CCC11CC1,0.9279,84.83,-0.2437,0.0172,0.2608,0.182447,33.599,-387.075301,-387.066456,-387.065512,-387.109408,9
112047,COC1C=CCC11CN1,1.9363,80.91,-0.2369,0.014,0.2508,0.171362,32.661,-403.117005,-403.108342,-403.107398,-403.150925,9
112048,COC1C=CCC11CO1,1.7261,77.35,-0.2444,0.0108,0.2552,0.158405,32.026,-423.000074,-422.991446,-422.990502,-423.034284,9
112049,OCC1C=CCC11CC1,1.6611,83.24,-0.2354,0.0154,0.2508,0.183203,33.898,-387.080867,-387.072137,-387.071193,-387.11444,9
112050,OCC1C=CCC11CN1,1.1,79.76,-0.2375,0.0116,0.2491,0.171942,33.003,-403.123319,-403.114736,-403.113792,-403.156812,9
112051,OCC1C=CCC11CO1,2.3533,76.13,-0.2467,0.0089,0.2556,0.158987,32.38,-423.006961,-422.998417,-422.997473,-423.040561,9
112052,OCC1N=COC11CC1,2.4154,72.18,-0.2408,0.0105,0.2513,0.14836,30.889,-439.077633,-439.069502,-439.068558,-439.110777,9
112053,CCC1N=CNC1=NC,3.0818,84.04,-0.2251,-0.0044,0.2207,0.170892,34.555,-399.357716,-399.348027,-399.347083,-399.392737,9
112054,CCN1C=NCC1=NC,1.3491,84.46,-0.2119,0.0008,0.2127,0.171096,33.928,-399.356438,-399.346803,-399.345858,-399.392265,9
112055,CN=C1NC=NC1CO,4.8368,76.62,-0.232,-0.0141,0.2179,0.147969,32.844,-435.280749,-435.271505,-435.27056,-435.315382,9
112056,CCC1C=CCC1C#C,0.5472,89.72,-0.2419,0.019,0.2609,0.182083,35.452,-349.938314,-349.929003,-349.928059,-349.972472,9
112057,CCC1C=CCC1C#N,3.9443,84.35,-0.2574,0.0046,0.262,0.171875,33.341,-366.04759,-366.038626,-366.037682,-366.081633,9
112058,CCC1N=CNC1C#N,2.7139,76.96,-0.2471,-0.0026,0.2445,0.149089,31.81,-398.15653,-398.147806,-398.146862,-398.190368,9
112059,CCC1N=COC1C#C,1.2974,78.17,-0.2536,0.0127,0.2663,0.146891,32.675,-401.928919,-401.919974,-401.91903,-401.963418,9
112060,CCC1N=COC1C#N,2.7948,73.02,-0.2755,-0.0077,0.2678,0.13649,30.682,-418.033705,-418.025104,-418.02416,-418.067905,9
112061,CCN1C=NCC1C#N,3.59,78.25,-0.2338,0.0091,0.2428,0.148741,31.539,-398.150672,-398.141845,-398.140901,-398.185037,9
112062,CNC1C=CCC1C#N,4.0755,81.33,-0.2269,0.0034,0.2302,0.160589,32.641,-382.083577,-382.074738,-382.073794,-382.117433,9
112063,COC1C=CCC1C#C,1.5017,83.44,-0.2477,0.0075,0.2552,0.157981,33.821,-385.85152,-385.842392,-385.841448,-385.885703,9
112064,COC1C=CCC1C#N,4.8955,78.17,-0.2624,-0.0073,0.2551,0.147787,31.712,-401.960755,-401.951963,-401.951018,-401.994883,9
112065,NCC1N=CNC1C#N,4.0013,73.46,-0.2349,-0.0065,0.2284,0.138596,31.196,-414.198884,-414.190345,-414.189401,-414.232514,9
112066,OCC1C=CCC1C#C,0.9126,82.33,-0.2412,0.0218,0.263,0.158666,34.183,-385.859491,-385.850394,-385.84945,-385.893444,9
112067,OCC1C=CCC1C#N,2.8366,77.07,-0.2566,0.0075,0.2641,0.148409,32.069,-401.968545,-401.95977800000003,-401.958834,-402.002501,9
112068,OCC1N=CNC1C#C,3.7706,74.64,-0.2348,0.0065,0.2413,0.136651,32.017,-417.973519,-417.964938,-417.963994,-418.007077,9
112069,OCC1N=CNC1C#N,3.8868,69.65,-0.253,-0.012,0.241,0.126129,30.127,-434.079039,-434.070756,-434.069812,-434.112477,9
112070,OCC1N=COC1C#C,1.9881,70.76,-0.2539,0.0023,0.2562,0.124013,30.923,-437.851982,-437.843524,-437.84258,-437.885838,9
112071,OCC1N=COC1C#N,3.2134,65.73,-0.2728,-0.0178,0.255,0.113536,28.992,-453.955504,-453.947374,-453.94643,-453.989091,9
112072,CCC1C=CCC1C=O,2.715,84.34,-0.2361,-0.0191,0.217,0.181801,34.349,-387.115135,-387.105759,-387.104814,-387.15009,9
112073,CCC1C=CCN1C=O,4.1072,82.3,-0.235,0.0048,0.2398,0.171302,33.112,-403.189263,-403.180214,-403.17927,-403.223583,9
112074,CCC1N=COC1C=O,2.5474,72.86,-0.2507,-0.0355,0.2153,0.146998,31.353,-439.105828,-439.096998,-439.096054,-439.140412,9
112075,COC1C=CCC1C=O,3.4739,78.33,-0.2414,-0.0141,0.2272,0.158196,32.543,-423.031279,-423.022165,-423.021221,-423.066324,9
112076,OCC1C=CCC1C=O,1.5756,77.2,-0.2387,-0.0233,0.2154,0.158402,33.023,-423.036651,-423.027531,-423.026587,-423.071364,9
112077,OCC1C=CCN1C=O,2.9302,74.3,-0.2438,0.0031,0.2468,0.147978,31.604,-439.11088,-439.102191,-439.101247,-439.144778,9
112078,OCC1N=CNC1C=O,2.3101,69.71,-0.2382,-0.0431,0.1951,0.136852,30.5,-455.154636,-455.146267,-455.145323,-455.188251,9
112079,OCC1N=COC1C=O,2.1732,65.62,-0.2575,-0.0425,0.215,0.124016,29.64,-475.028656,-475.020292,-475.019347,-475.062645,9
112080,CCC1C=CCC2CC12,0.2636,91.2,-0.2335,0.0285,0.2621,0.207596,34.497,-351.165233,-351.15647,-351.155526,-351.198689,9
112081,CCC1C=CCC2OC12,1.6216,84.21,-0.2414,0.0244,0.2658,0.183539,32.841,-387.093439,-387.084914,-387.08397,-387.126836,9
112082,CCC1N=COC2CC12,1.9143,79.5,-0.243,0.0254,0.2684,0.172283,31.889,-403.150457,-403.142154,-403.14121,-403.183567,9
112083,COC1C=CCC2CC12,1.1128,84.82,-0.2413,0.0223,0.2636,0.183654,32.841,-387.080081,-387.071557,-387.070612,-387.113394,9
112084,COC1C=CCC2NC12,1.9651,81.51,-0.2359,0.0254,0.2613,0.172236,31.999,-403.120807,-403.112421,-403.111477,-403.154029,9
112085,COC1C=CCC2OC12,2.7348,77.72,-0.2485,0.017,0.2655,0.159366,31.26,-423.004969,-422.996648,-422.995704,-423.038236,9
112086,COC1C=CCN2CC12,1.6715,81.4,-0.2234,0.0143,0.2377,0.171683,32.042,-403.112221,-403.103786,-403.102842,-403.145542,9
112087,OCC1C=CCC2CC12,1.2997,83.73,-0.2323,0.0307,0.2631,0.184312,33.148,-387.087628,-387.07916,-387.078216,-387.12064,9
112088,OCC1C=CCC2CN12,1.3795,79.51,-0.2262,0.0177,0.2439,0.172478,32.215,-403.122402,-403.114151,-403.113206,-403.155258,9
112089,OCC1C=CCC2NC12,1.92,80.23,-0.2284,0.0246,0.2531,0.173154,32.295,-403.130554,-403.122216,-403.121272,-403.163617,9
112090,OCC1C=CCC2OC12,0.498,76.71,-0.2403,0.0263,0.2666,0.160108,31.571,-423.015666,-423.007373,-423.006429,-423.048734,9
112091,OCC1C=CCN2CC12,1.8949,80.33,-0.2222,0.0227,0.2449,0.17242,32.295,-403.120518,-403.11216,-403.111215,-403.153502,9
112092,OCC1N=COC2CC12,2.9711,71.98,-0.243,0.0131,0.2561,0.14953,30.03,-439.075199,-439.067426,-439.066482,-439.107728,9
112093,CCC1C=CCCC1=O,2.6668,84.88,-0.2329,-0.011,0.2219,0.183115,33.966,-387.131892,-387.122812,-387.121868,-387.166319,9
112094,CCC1C=CCNC1=O,3.437,82.17,-0.2382,0.0128,0.251,0.172477,33.193,-403.201464,-403.192517,-403.191573,-403.235897,9
112095,CCC1C=CCOC1=N,2.8708,82.88,-0.2495,0.0127,0.2622,0.171609,33.176,-403.16983,-403.160807,-403.159862,-403.204427,9
112096,CCC1C=CCOC1=O,4.0556,77.98,-0.2546,0.0048,0.2594,0.159473,32.259,-423.071927,-423.063075,-423.06213,-423.106428,9
112097,CCC1N=COCC1=O,1.3057,73.59,-0.2382,-0.0355,0.2027,0.147423,31.544,-439.113101,-439.104243,-439.103299,-439.148182,9
112098,CCN1C=CCCC1=O,2.7871,82.68,-0.2096,-0.0014,0.2082,0.172305,32.985,-403.205961,-403.197142,-403.196198,-403.240029,9
112099,CCN1C=CCNC1=O,2.919,79.46,-0.2019,0.0148,0.2167,0.160998,32.581,-419.265265,-419.256235,-419.255291,-419.300433,9
112100,CCN1C=CCOC1=O,4.092,75.29,-0.2188,-0.0003,0.2185,0.148509,31.311,-439.136639,-439.128071,-439.127126,-439.170406,9
112101,CNC1C=CCOC1=N,3.1891,79.03,-0.2277,-0.0081,0.2197,0.160669,32.393,-419.203843,-419.195106,-419.194162,-419.237593,9
112102,CNC1C=CCOC1=O,4.4734,74.23,-0.231,-0.0133,0.2177,0.148269,31.563,-439.104744,-439.096052,-439.095108,-439.13893,9
112103,COC1C=CCCC1=O,1.8556,78.38,-0.2288,-0.0219,0.2069,0.159149,32.407,-423.044268,-423.035406,-423.034462,-423.078393,9
112104,COC1C=CCNC1=O,3.2756,76.03,-0.2281,0.0049,0.233,0.14841,31.632,-439.112684,-439.103986,-439.103041,-439.146928,9
112105,COC1C=CCOC1=N,2.3487,76.66,-0.2498,-0.0032,0.2467,0.147648,31.562,-439.081264,-439.072425,-439.071481,-439.116349,9
112106,COC1C=CCOC1=O,3.839,71.15,-0.2451,-0.0075,0.2376,0.135245,30.744,-458.983019,-458.974497,-458.973553,-459.016915,9
112107,OCC1C=CCCC1=O,1.6748,77.54,-0.2387,-0.0191,0.2196,0.159777,32.614,-423.053783,-423.045044,-423.0441,-423.087759,9
112108,OCC1C=CCNC1=O,2.94,74.74,-0.2413,0.0114,0.2528,0.14918,31.87,-439.123864,-439.115222,-439.114277,-439.157831,9
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112217,CCC1CC(=O)C1C#C,2.8457,82.57,-0.2396,-0.0247,0.2149,0.156433,35.173,-385.869429,-385.859884,-385.85894,-385.90424,9
112218,CCC1CC(=O)C1C#N,5.1704,77.3,-0.2667,-0.0445,0.2222,0.146204,33.065,-401.975842,-401.96667,-401.965726,-402.010488,9
112219,CCC1NC(=O)C1C#C,3.8708,79.53,-0.2439,0.0254,0.2693,0.145803,34.478,-401.942118,-401.932658,-401.931714,-401.976829,9
112220,CCC1OC(=N)C1C#C,2.6521,79.63,-0.2664,0.0189,0.2853,0.145837,33.91,-401.919337,-401.910084,-401.90914,-401.953757,9
112221,CCC1OC(=N)C1C#N,4.3312,74.64,-0.285,-0.0015,0.2835,0.135501,31.869,-418.024653,-418.015757,-418.014813,-418.058888,9
112222,CCC1OC(=O)C1C#C,3.8872,74.73,-0.2652,0.0021,0.2673,0.133881,32.861,-421.824201,-421.815119,-421.814175,-421.858489,9
112223,CCC1OC(=O)C1C#N,4.5189,69.84,-0.297,-0.019,0.278,0.123522,30.831,-437.928268,-437.919538,-437.918594,-437.962391,9
112224,CCN1CC(=O)C1C#C,2.702,80.82,-0.2381,-0.0297,0.2084,0.144376,34.257,-401.902031,-401.892612,-401.891668,-401.936657,9
112225,CCN1CC(=O)C1C#N,5.3065,75.42,-0.2574,-0.0499,0.2074,0.134122,32.199,-418.006953,-417.9979,-417.996956,-418.041379,9
112226,CNC1CC(=O)C1C#N,4.4475,74.39,-0.2402,-0.0489,0.1913,0.134833,32.483,-418.011408,-418.00231,-418.001365,-418.045991,9
112227,COC1CC(=O)C1C#C,3.5159,76.47,-0.2404,-0.0261,0.2144,0.132335,33.572,-421.781365,-421.772044,-421.7711,-421.816022,9
112228,COC1CC(=O)C1C#N,6.1799,71.25,-0.2687,-0.046,0.2227,0.122066,31.494,-437.887609,-437.878646,-437.877702,-437.922143,9
112229,[NH3+]CC1[N-]C(=O)C1C#N,5.7668,74.77,-0.2742,-0.0599,0.2142,0.120672,35.163,-434.100705,-434.089729,-434.088785,-434.14218,9
112230,[NH3+]CC1OC(=O)[C-]1C#N,4.6658,70.79,-0.246,-0.0616,0.1844,0.11201,32.584,-453.955469,-453.946095,-453.945151,-453.99059,9
112231,OCC1CC(=O)C1C#C,2.6556,75.44,-0.2409,-0.0254,0.2155,0.133028,33.867,-421.79018,-421.78088,-421.779936,-421.824756,9
112232,OCC1CC(=O)C1C#N,4.1576,70.28,-0.2678,-0.0451,0.2227,0.122763,31.759,-437.896422,-437.887493,-437.886549,-437.930843,9
112233,OCC1NC(=O)C1C#C,3.9641,72.13,-0.2462,0.0228,0.269,0.122451,33.137,-437.862596,-437.853381,-437.852437,-437.897126,9
112234,OCC1OC(=N)C1C#C,0.9718,72.13,-0.267,0.0105,0.2775,0.122704,32.37,-437.839462,-437.830599,-437.829655,-437.873527,9
112235,OCC1OC(=N)C1C#N,3.4283,67.29,-0.2857,-0.0097,0.276,0.112294,30.37,-453.943833,-453.935313,-453.934368,-453.977723,9
112236,OCC1OC(=O)C1C#C,2.5987,67.32,-0.2726,-0.0069,0.2657,0.110746,31.317,-457.744128,-457.735434,-457.73449,-457.778069,9
112237,CCC1CC(=N)N1C=O,4.9474,79.53,-0.2537,-0.0243,0.2294,0.158911,33.278,-419.237578,-419.228359,-419.227415,-419.272058,9
112238,CCC1CC(=O)C1C=O,2.6434,77.33,-0.2465,-0.037,0.2095,0.156276,34.008,-423.046657,-423.037109,-423.036165,-423.082067,9
112239,CCC1CC(=O)N1C=N,5.4721,80.58,-0.2467,-0.0184,0.2283,0.158804,33.457,-419.235771,-419.226469,-419.225525,-419.270439,9
112240,CCC1CC(=O)N1C=O,6.007,75.32,-0.2547,-0.0357,0.219,0.146335,32.548,-439.134633,-439.125479,-439.124534,-439.169178,9
112241,CCC1NC(=O)C1C=O,3.3561,74.25,-0.2537,-0.032,0.2217,0.145817,33.272,-439.119054,-439.109612,-439.108668,-439.154276,9
112242,CCC1OC(=N)C1C=O,1.8485,74.38,-0.2616,-0.0379,0.2238,0.145769,32.781,-439.097397,-439.08816,-439.087216,-439.132184,9
112243,CCC1OC(=O)C1C=O,2.7333,69.66,-0.2705,-0.046,0.2245,0.133824,31.715,-459.001246,-458.992195,-458.991251,-459.03587,9
112244,OCC1CC(=N)N1C=O,3.5927,72.23,-0.2582,-0.0304,0.2278,0.135458,32.077,-455.158563,-455.149509,-455.148564,-455.192973,9
112245,OCC1CC(=O)N1C=N,5.901,73.5,-0.2449,-0.0157,0.2292,0.135427,32.185,-455.158502,-455.149419,-455.148474,-455.192868,9
112246,OCC1CC(=O)N1C=O,6.5375,68.24,-0.2515,-0.0329,0.2186,0.122946,31.272,-475.056844,-475.047913,-475.046969,-475.091096,9
112247,OCC1NC(=O)C1C=O,2.7577,67.08,-0.2569,-0.0363,0.2206,0.122581,31.901,-475.040933,-475.031792,-475.030848,-475.075755,9
112248,OCC1OC(=N)C1C=O,1.6214,67.02,-0.2667,-0.0441,0.2225,0.122671,31.237,-475.018011,-475.009184,-475.00824,-475.052374,9
112249,OCC1OC(=O)C1C=O,2.0763,62.39,-0.2758,-0.0534,0.2225,0.110728,30.176,-494.921765,-494.91312,-494.912176,-494.955972,9
112250,CCC1C(CC1=O)OC,2.7582,80.56,-0.2372,-0.019,0.2182,0.179802,36.182,-424.230838,-424.220746,-424.219802,-424.266386,9
112251,CCC1C(CO)CC1=O,2.7769,79.4,-0.2356,-0.0159,0.2197,0.180562,36.391,-424.233778,-424.223743,-424.222799,-424.269208,9
112252,CCC1C(CO)NC1=O,4.0166,76.32,-0.2426,0.0372,0.2798,0.169945,35.7,-440.306924,-440.29693,-440.295986,-440.342454,9
112253,CCC1C(CO)OC1=N,1.21,76.59,-0.263,0.0213,0.2843,0.170337,34.937,-440.286223,-440.276602,-440.275658,-440.321206,9
112254,CCC1C(CO)OC1=O,2.9672,71.59,-0.2737,0.0038,0.2775,0.15836,33.901,-460.190826,-460.18137,-460.180425,-460.225678,9
112255,CCC1CC(=O)C1CC,2.7442,86.54,-0.2347,-0.0155,0.2193,0.204008,37.678,-388.313179,-388.302914,-388.30197,-388.348816,9
112256,CCC1CC(=O)C1CO,3.4832,79.06,-0.2471,-0.0282,0.219,0.181114,35.889,-424.235984,-424.226203,-424.225259,-424.271117,9
112257,CCC1CC(=O)C1OC,2.1487,80.04,-0.2256,-0.0241,0.2014,0.179992,36.112,-424.225751,-424.215657,-424.214713,-424.261292,9
112258,CCC1CC(=O)N1CC,3.8172,84.64,-0.2375,0.0385,0.276,0.193142,36.635,-404.387117,-404.376869,-404.375925,-404.423286,9
112259,CCC1N(CC)CC1=O,2.5583,83.89,-0.2196,-0.0213,0.1983,0.192031,36.853,-404.346812,-404.336625,-404.335681,-404.382316,9
112260,CCC1NC(=O)C1CC,3.7041,83.65,-0.2407,0.0377,0.2784,0.193283,37.053,-404.386584,-404.37633,-404.375386,-404.422303,9
112261,CCC1NC(=O)C1CO,4.6183,76.14,-0.2548,0.0265,0.2813,0.170604,35.161,-440.309056,-440.299374,-440.298429,-440.344015,9
112262,CCC1NC(=O)C1OC,2.8466,77.16,-0.2306,0.0261,0.2566,0.169387,35.397,-440.298617,-440.288602,-440.287658,-440.334139,9
112263,CCC1OC(=N)C1CC,2.6615,84.14,-0.2578,0.0306,0.2884,0.193421,36.485,-404.36575,-404.355727,-404.354783,-404.401124,9
112264,CCC1OC(=N)C1CO,3.1606,76.84,-0.2612,0.0192,0.2804,0.170736,34.56,-440.288961,-440.279524,-440.278579,-440.323577,9
112265,CCC1OC(=N)C1NC,1.8592,81.1,-0.2269,0.0234,0.2503,0.182253,35.815,-420.401205,-420.391232,-420.390288,-420.436698,9
112266,CCC1OC(=N)C1OC,1.7629,77.71,-0.2532,0.0173,0.2705,0.169467,34.853,-440.277792,-440.267999,-440.267055,-440.312997,9
112267,CCC1OC(=O)C1CC,4.0497,79.05,-0.2661,0.0133,0.2794,0.181438,35.454,-424.2705,-424.260634,-424.25969,-424.305774,9
112268,CCC1OC(=O)C1CO,3.791,71.74,-0.2754,0.0025,0.2779,0.158532,33.739,-460.191663,-460.182269,-460.181325,-460.226397,9
112269,CCC1OC(=O)C1NC,3.297,76.11,-0.229,0.0062,0.2352,0.170224,34.817,-440.305262,-440.295435,-440.294491,-440.340696,9
112270,CCC1OC(=O)C1OC,3.3524,72.65,-0.2519,0.0,0.2518,0.157402,33.866,-460.181109,-460.171437,-460.170493,-460.216324,9
112271,CCN1C(CO)CC1=O,5.1788,76.98,-0.234,0.0435,0.2775,0.169767,35.243,-440.306887,-440.296912,-440.295968,-440.342792,9
112272,CCN1CC(=O)C1CO,4.0175,77.01,-0.2445,-0.0276,0.217,0.169164,34.829,-440.274634,-440.265064,-440.26412,-440.309467,9
112273,CNC1C(CO)OC1=N,1.7238,73.6,-0.2353,0.0164,0.2517,0.159155,34.137,-456.319731,-456.31028,-456.309336,-456.354456,9
112274,CNC1C(CO)OC1=O,3.4562,68.57,-0.2423,-0.0007,0.2416,0.147069,33.158,-476.223854,-476.214516,-476.213572,-476.258582,9
112275,COC1C(CO)CC1=O,1.8529,72.84,-0.2268,-0.025,0.2018,0.156566,34.83,-460.146667,-460.136803,-460.135859,-460.182002,9
112276,COC1C(CO)NC1=N,2.1039,74.54,-0.2315,0.0294,0.261,0.158389,34.864,-456.313391,-456.303653,-456.302709,-456.348344,9
112277,COC1C(CO)NC1=O,2.9186,69.71,-0.2327,0.0235,0.2562,0.146155,33.987,-476.219188,-476.209474,-476.20853,-476.254397,9
112278,COC1C(CO)OC1=N,1.1154,70.14,-0.2607,0.008,0.2688,0.146353,33.33,-476.19806,-476.188659,-476.187715,-476.232888,9
112279,COC1C(CO)OC1=O,2.6762,65.17,-0.2602,-0.0095,0.2506,0.134268,32.348,-496.101219,-496.091935,-496.090991,-496.136062,9
112280,COC1CC(=O)C1CO,4.1534,72.86,-0.2488,-0.03,0.2188,0.157069,34.338,-460.151298,-460.141725,-460.140781,-460.186343,9
112281,COC1CC(=O)C1OC,2.8711,73.94,-0.2271,-0.0245,0.2026,0.155836,34.503,-460.135503,-460.125648,-460.124704,-460.170844,9
112282,OCC1CC(=O)C1CO,3.1183,72.05,-0.2485,-0.0289,0.2196,0.157771,34.524,-460.1565,-460.146999,-460.146055,-460.191333,9
112283,OCC1NC(=O)C1CO,4.5257,68.95,-0.2565,0.0241,0.2807,0.147304,33.724,-476.229496,-476.220119,-476.219174,-476.264172,9
112284,OCC1OC(=N)C1CO,1.4944,69.41,-0.2672,0.0103,0.2775,0.147546,33.061,-476.209073,-476.200007,-476.199063,-476.243369,9
112285,OCC1OC(=O)C1CO,2.0757,64.42,-0.2808,-0.0067,0.2741,0.135299,32.256,-496.111695,-496.102662,-496.101718,-496.146126,9
112286,CCC1CC(=O)C2CC12,3.2965,82.55,-0.2336,-0.0072,0.2265,0.183271,33.362,-387.121044,-387.112428,-387.111483,-387.154418,9
112287,CCC1CC(=O)C2CN12,2.5515,79.17,-0.239,-0.0215,0.2175,0.171341,32.568,-403.156131,-403.147641,-403.146697,-403.189359,9
112288,CCC1CC(=O)C2NC12,3.4409,79.14,-0.2308,-0.0152,0.2155,0.171771,32.613,-403.159606,-403.151088,-403.150143,-403.19295,9
112289,CCC1CC(=O)C2OC12,3.0664,75.29,-0.2418,-0.0289,0.2129,0.158986,31.819,-423.041441,-423.033006,-423.032062,-423.074802,9
112290,CCC1CC(=O)N2CC12,4.2437,78.54,-0.2476,-0.007,0.2406,0.171444,32.478,-403.163749,-403.155181,-403.154237,-403.197363,9
112291,CCC1NC(=O)C2CC12,4.0061,79.49,-0.2355,0.0293,0.2648,0.172549,32.663,-403.190704,-403.182216,-403.181272,-403.22395,9
112292,CCC1NC(=O)C2NC12,4.3103,76.17,-0.2309,0.022,0.253,0.160988,31.973,-419.227643,-419.21924,-419.218296,-419.260873,9
112293,CCC1NC(=O)C2OC12,4.2256,72.28,-0.2425,0.0072,0.2497,0.148156,31.233,-439.109114,-439.100789,-439.099845,-439.14234,9
112294,CCC1NC(=O)N2CC12,5.0651,75.76,-0.2524,0.0333,0.2857,0.16073,31.78,-419.231458,-419.223051,-419.222107,-419.264758,9
112295,CCC1OC(=N)C2CC12,3.2977,80.85,-0.2504,0.0279,0.2783,0.172166,32.367,-403.167875,-403.159462,-403.158518,-403.201034,9
112296,CCC1OC(=N)C2NC12,3.6374,77.63,-0.2464,0.0181,0.2645,0.160732,31.542,-419.205088,-419.196828,-419.195883,-419.238121,9
112297,CCC1OC(=N)C2OC12,3.3167,73.8,-0.2632,0.0037,0.2669,0.147929,30.758,-439.086889,-439.078722,-439.077778,-439.119897,9
112298,CCC1OC(=N)N2CC12,4.2969,76.98,-0.254,0.03,0.284,0.160368,31.382,-419.204901,-419.196621,-419.195677,-419.238068,9
112299,CCC1OC(=O)C2CC12,4.472,75.52,-0.2604,0.0118,0.2722,0.160047,31.381,-423.069819,-423.061558,-423.060613,-423.102898,9
112300,CCC1OC(=O)C2NC12,4.9921,72.24,-0.2505,0.0014,0.2519,0.148539,30.6,-439.10564,-439.097519,-439.096575,-439.138608,9
112301,CCC1OC(=O)C2OC12,4.2264,68.44,-0.2644,-0.014,0.2504,0.135717,29.83,-458.986191,-458.978161,-458.977216,-459.019135,9
112302,CCC1OC(=O)N2CC12,5.0758,71.74,-0.2735,0.0153,0.2888,0.148328,30.362,-439.10938,-439.10126,-439.100315,-439.142438,9
112303,CCN1CC(=O)C2CC12,3.2376,80.02,-0.2163,-0.014,0.2023,0.171217,32.595,-403.152975,-403.144474,-403.14353,-403.186192,9
112304,COC1CC(=O)C2CC12,2.6011,76.23,-0.238,-0.0112,0.2268,0.159363,31.708,-423.036107,-423.027719,-423.026775,-423.069387,9
112305,COC1CC(=O)C2NC12,2.8051,72.86,-0.2373,-0.0189,0.2184,0.147742,30.99,-439.072376,-439.064083,-439.063138,-439.10561,9
112306,COC1CC(=O)C2OC12,2.8763,68.97,-0.2475,-0.0332,0.2143,0.134936,30.206,-458.953403,-458.945193,-458.944249,-458.986646,9
112307,COC1CC(=O)N2CC12,4.1515,72.1,-0.2467,-0.0061,0.2406,0.147632,30.685,-439.077793,-439.069525,-439.068581,-439.111289,9
112308,COC1OC(=N)C2CC12,2.8405,74.19,-0.2585,0.0249,0.2834,0.148402,30.616,-439.088408,-439.080239,-439.079295,-439.121492,9
112309,COC1OC(=N)C2NC12,3.3052,70.97,-0.253,0.0153,0.2682,0.136799,29.857,-455.121613,-455.11357,-455.112625,-455.154586,9
112310,COC1OC(=N)C2OC12,3.488,67.15,-0.2721,0.0003,0.2724,0.124008,29.076,-475.002685,-474.994722,-474.993778,-475.035661,9
112311,COC1OC(=N)N2CC12,4.0446,70.28,-0.2538,0.0276,0.2814,0.136602,29.626,-455.125101,-455.117073,-455.116129,-455.158221,9
112312,COC1OC(=O)C2CC12,3.7875,68.89,-0.2658,0.0083,0.2741,0.136307,29.627,-458.990391,-458.982386,-458.981442,-459.023344,9
112313,COC1OC(=O)C2NC12,4.4333,65.65,-0.2551,-0.0018,0.2533,0.124637,28.914,-475.022085,-475.014189,-475.013244,-475.054955,9
112314,COC1OC(=O)C2OC12,3.9954,61.85,-0.2693,-0.0178,0.2515,0.111825,28.149,-494.901836,-494.894016,-494.893072,-494.934717,9
112315,COC1OC(=O)N2CC12,4.594,65.14,-0.2776,0.0119,0.2895,0.124586,28.602,-475.029691,-475.021831,-475.020887,-475.06264,9
112316,OCC1CC(=O)C2CC12,4.3601,75.37,-0.2334,-0.0071,0.2263,0.159837,32.076,-423.041816,-423.033425,-423.03248,-423.075008,9
112317,OCC1CC(=O)C2CN12,3.8915,72.12,-0.236,-0.016,0.22,0.148099,31.21,-439.077362,-439.069149,-439.068204,-439.110245,9
112318,OCC1CC(=O)C2NC12,4.3139,71.93,-0.2311,-0.0154,0.2157,0.148332,31.336,-439.080298,-439.071993,-439.071049,-439.113498,9
112319,OCC1CC(=O)C2OC12,3.6079,68.14,-0.2419,-0.0291,0.2128,0.135523,30.543,-458.962088,-458.953864,-458.95292,-458.995321,9
112320,OCC1CC(=O)N2CC12,5.037,71.5,-0.2481,-0.0069,0.2412,0.148041,31.151,-439.084415,-439.076087,-439.075143,-439.117863,9
112321,OCC1NC(=N)C2OC12,3.824,70.54,-0.2274,0.0208,0.2483,0.137001,30.85,-455.128078,-455.119902,-455.118958,-455.160991,9
112322,OCC1NC(=O)C2CC12,4.8192,72.26,-0.2351,0.032,0.2671,0.149168,31.336,-439.112467,-439.104227,-439.103283,-439.145471,9
112323,OCC1NC(=O)C2NC12,4.743,68.83,-0.2317,0.0231,0.2547,0.137742,30.543,-455.149639,-455.141543,-455.140599,-455.182521,9
112324,OCC1NC(=O)C2OC12,4.3686,65.02,-0.243,0.0079,0.2509,0.124927,29.771,-475.030898,-475.022898,-475.021954,-475.063739,9
112325,OCC1NC(=O)N2CC12,5.8,68.62,-0.2529,0.0357,0.2886,0.137364,30.413,-455.152837,-455.144698,-455.143754,-455.185904,9
112326,OCC1OC(=N)C2CC12,2.3306,73.36,-0.2552,0.0197,0.2749,0.149136,30.795,-439.089134,-439.081139,-439.080195,-439.121874,9
112327,OCC1OC(=N)C2NC12,3.0374,70.09,-0.2481,0.0102,0.2584,0.13766,30.012,-455.126338,-455.118472,-455.117527,-455.15899,9
112328,OCC1OC(=N)C2OC12,2.1507,66.34,-0.2642,-0.0044,0.2598,0.124818,29.237,-475.007617,-474.999841,-474.998896,-475.040246,9
112329,OCC1OC(=N)N2CC12,2.7849,69.62,-0.2622,0.0222,0.2844,0.137249,29.85,-455.125593,-455.117707,-455.116762,-455.15839,9
112330,OCC1OC(=O)C2CC12,3.9297,68.08,-0.2661,0.0033,0.2693,0.137022,29.791,-458.991084,-458.983253,-458.982309,-459.023714,9
112331,OCC1OC(=O)C2NC12,4.6407,64.76,-0.254,-0.0068,0.2472,0.125469,29.053,-475.026844,-475.019129,-475.018185,-475.059404,9
112332,OCC1OC(=O)C2OC12,3.4369,61.05,-0.2691,-0.0225,0.2467,0.112618,28.289,-494.906838,-494.899211,-494.898267,-494.939378,9
112333,OCC1OC(=O)N2CC12,3.926,64.41,-0.2756,0.0069,0.2825,0.125216,28.807,-475.030028,-475.022308,-475.021364,-475.062709,9
112334,CC1=CC(=N)OC1CO,2.8373,78.17,-0.2438,-0.0297,0.2141,0.147593,32.678,-439.114811,-439.105978,-439.105034,-439.148517,9
112335,CC1=CC(=O)CC1CO,4.1901,80.27,-0.2301,-0.0356,0.1945,0.158473,33.862,-423.068381,-423.059121,-423.058177,-423.102996,9
112336,CC1=CC(=O)NC1CO,5.315,75.78,-0.2358,-0.0211,0.2148,0.14737,33.445,-439.135772,-439.126594,-439.12565,-439.169891,9
112337,CC1=CC(=O)O[C-]1C[NH3+],3.2918,82.09,-0.245,-0.068,0.1771,0.14338,37.939,-439.135943,-439.124796,-439.123852,-439.173378,9
112338,CCC1CC(=O)C=C1C,4.2091,87.19,-0.2294,-0.0361,0.1933,0.181848,35.176,-387.14648,-387.13696,-387.136016,-387.181216,9
112339,CCC1CC(=O)C=C1N,5.988,84.7,-0.2139,-0.0073,0.2065,0.171366,35.145,-403.205656,-403.196324,-403.19538,-403.239968,9
112340,CCC1NC(=O)C=C1C,4.7352,83.18,-0.2363,-0.0201,0.2162,0.170737,34.843,-403.214492,-403.205041,-403.204097,-403.248844,9
112341,CCC1NC(=O)C=C1N,5.8809,80.14,-0.2187,0.0006,0.2193,0.160065,34.742,-419.268146,-419.25891,-419.257966,-419.302132,9
112342,CCC1OC(=N)C=C1N,5.291,82.67,-0.2114,0.0018,0.2132,0.160018,34.191,-419.246257,-419.237254,-419.23631,-419.279912,9
112343,CCC1OC(=O)C=C1C,5.2504,79.32,-0.2615,-0.0354,0.2261,0.158564,33.263,-423.095599,-423.086514,-423.085569,-423.129616,9
112344,CCC1OC(=O)C=C1N,6.7471,76.54,-0.2321,-0.0096,0.2226,0.147853,33.298,-439.151246,-439.14236,-439.141416,-439.184838,9
112345,COC1CC(=O)C=C1C,3.7462,80.68,-0.2339,-0.0419,0.192,0.157754,33.602,-423.061383,-423.052086,-423.051142,-423.095874,9
112346,COC1CC(=O)C=C1N,5.2485,78.44,-0.2196,-0.0151,0.2044,0.147836,33.023,-439.121989,-439.11315,-439.112206,-439.155687,9
112347,COC1OC(=N)C=C1C,3.3812,78.86,-0.2498,-0.0298,0.22,0.146884,32.552,-439.112412,-439.103403,-439.102459,-439.146387,9
112348,COC1OC(=N)C=C1N,4.493,76.25,-0.2185,-0.0081,0.2104,0.13656,32.155,-455.166999,-455.158356,-455.157412,-455.200412,9
112349,COC1OC(=O)C=C1C,4.5536,72.54,-0.267,-0.0441,0.2229,0.134711,31.596,-459.013722,-459.004856,-459.003911,-459.04763,9
112350,COC1OC(=O)C=C1N,5.8541,70.08,-0.2375,-0.0204,0.2171,0.124437,31.199,-475.070956,-475.062457,-475.061513,-475.104303,9
112351,NC1=CC(=N)OC1CO,4.8225,75.63,-0.2102,0.0008,0.211,0.137365,32.249,-455.170078,-455.161675,-455.160731,-455.202963,9
112352,NC1=CC(=O)CC1CO,6.1846,78.0,-0.2128,-0.0049,0.2079,0.148654,33.195,-439.13223,-439.123501,-439.122557,-439.165742,9
112353,NC1=CC(=O)NC1CO,5.5082,73.18,-0.2162,-0.0002,0.2161,0.137638,32.608,-455.193299,-455.184822,-455.183877,-455.226171,9
112354,NC1=CC(=O)O[C-]1C[NH3+],9.115,80.47,-0.2186,-0.0395,0.1791,0.132933,37.37,-455.196384,-455.18566,-455.184715,-455.233768,9
112355,CCC1CC(=N)NC1=O,0.4262,79.04,-0.2546,-0.0067,0.2479,0.160639,32.726,-419.278419,-419.269625,-419.268681,-419.312528,9
112356,CCC1CC(=N)OC1=O,2.504,74.1,-0.2752,-0.0146,0.2607,0.14785,31.679,-439.153437,-439.144813,-439.143869,-439.187374,9
112357,CCC1CC(=O)CC1=O,1.6877,75.54,-0.2399,-0.0418,0.1982,0.15757,33.368,-423.08371,-423.074585,-423.073641,-423.118606,9
112358,CCC1CC(=O)NC1=N,0.8463,78.57,-0.2554,-0.0062,0.2492,0.160647,32.695,-419.277633,-419.268832,-419.267888,-419.312179,9
112359,CCC1CC(=O)NC1=O,1.8996,73.44,-0.2564,-0.0191,0.2373,0.148457,31.73,-439.181271,-439.172622,-439.171678,-439.215441,9
112360,CCC1CC(=O)OC1=N,2.5805,73.64,-0.2763,-0.0135,0.2628,0.147919,31.62,-439.15278,-439.144179,-439.143235,-439.18682,9
112361,CCC1NC(=N)NC1=O,1.0982,75.65,-0.2346,-0.0001,0.2344,0.148801,32.956,-435.334514,-435.325584,-435.32464,-435.368596,9
112362,CCC1NC(=O)CC1=O,2.724,73.29,-0.2455,-0.0376,0.2079,0.147013,32.629,-439.157814,-439.148844,-439.1479,-439.192413,9
112363,CCC1NC(=O)NC1=N,1.378,75.07,-0.2507,0.0064,0.2571,0.149091,32.727,-435.340909,-435.332061,-435.331117,-435.374845,9
112364,CCC1NC(=O)NC1=O,2.5667,70.07,-0.2615,-0.0079,0.2536,0.136965,31.632,-455.243925,-455.235265,-455.23432,-455.277731,9
112365,CCC1NC(=O)OC1=N,3.4981,70.74,-0.2733,-0.0029,0.2703,0.136597,31.358,-455.21722,-455.208596,-455.207652,-455.251173,9
112366,CCC1OC(=N)CC1=O,1.7775,74.23,-0.2588,-0.0419,0.2169,0.146589,32.296,-439.13204,-439.123137,-439.122193,-439.166678,9
112367,CCC1OC(=N)NC1=N,0.6791,76.96,-0.2465,0.0063,0.2528,0.148805,32.316,-435.313676,-435.30497,-435.304025,-435.347519,9
112368,CCC1OC(=N)NC1=O,1.0607,71.85,-0.2633,-0.0111,0.2522,0.136567,31.278,-455.210729,-455.202204,-455.20126,-455.244422,9
112369,CCC1OC(=O)CC1=O,1.8739,69.21,-0.2599,-0.0493,0.2105,0.134436,31.361,-459.033615,-459.024888,-459.023944,-459.068026,9
112370,CCC1OC(=O)NC1=N,2.2676,71.29,-0.2722,-0.0052,0.2671,0.136873,31.105,-455.21914,-455.210651,-455.209707,-455.25281,9
112371,CCC1OC(=O)OC1=N,2.8778,67.0,-0.2958,-0.0156,0.2802,0.124281,29.783,-475.093359,-475.085099,-475.084155,-475.126931,9
112372,CCN1CC(=N)NC1=O,1.0587,75.93,-0.2402,0.007,0.2472,0.149006,32.198,-435.336509,-435.327568,-435.326624,-435.371129,9
112373,CCN1CC(=N)OC1=O,3.3626,71.37,-0.2606,-0.0026,0.258,0.136651,30.736,-455.212839,-455.20422,-455.203275,-455.247155,9
112374,CCN1CC(=O)CC1=O,2.5154,73.67,-0.2454,-0.0369,0.2086,0.146939,32.15,-439.154178,-439.145194,-439.14425,-439.18901,9
112375,CCN1CC(=O)NC1=N,1.077,75.67,-0.2261,0.0001,0.2262,0.14874,32.373,-435.329679,-435.32074,-435.319796,-435.364359,9
112376,CCN1CC(=O)NC1=O,2.57,70.58,-0.2538,-0.0072,0.2466,0.136943,31.078,-455.239511,-455.230835,-455.229891,-455.273821,9
112377,CNC1CC(=N)OC1=O,2.9876,71.12,-0.2419,-0.0153,0.2266,0.136586,30.971,-455.186142,-455.17767,-455.176726,-455.219781,9
112378,CNC1CC(=O)OC1=N,3.174,70.65,-0.2439,-0.0148,0.2291,0.136715,30.879,-455.186614,-455.17818,-455.177236,-455.220215,9
112379,COC1CC(=N)NC1=O,0.8842,72.75,-0.2451,-0.0132,0.2319,0.136578,31.18,-455.189307,-455.180716,-455.179772,-455.223322,9
112380,COC1CC(=N)OC1=O,2.1467,67.72,-0.2631,-0.0214,0.2416,0.123752,30.166,-475.063357,-475.054945,-475.054001,-475.097078,9
112381,COC1CC(=O)CC1=O,1.8747,69.35,-0.2393,-0.0468,0.1925,0.133557,31.84,-458.995908,-458.986972,-458.986028,-459.030712,9
112382,COC1CC(=O)NC1=N,1.6606,72.35,-0.2542,-0.0133,0.241,0.136639,31.137,-455.190061,-455.181538,-455.180594,-455.223888,9
112383,COC1CC(=O)NC1=O,1.7539,67.18,-0.2508,-0.0261,0.2248,0.124364,30.199,-475.091845,-475.083408,-475.082463,-475.125839,9
112384,COC1CC(=O)OC1=N,2.6994,67.42,-0.2707,-0.0199,0.2507,0.123858,30.065,-475.064521,-475.056158,-475.055213,-475.09822,9
112385,COC1OC(=N)CC1=O,2.3504,67.45,-0.2626,-0.0467,0.2159,0.122921,30.563,-475.046752,-475.038119,-475.037175,-475.081067,9
112386,COC1OC(=N)NC1=N,0.8021,70.8,-0.2484,-0.0044,0.244,0.124958,30.61,-471.228286,-471.219823,-471.218879,-471.261991,9
112387,COC1OC(=N)NC1=O,2.4997,65.57,-0.268,-0.0197,0.2482,0.112887,29.485,-491.129898,-491.12164,-491.120695,-491.163456,9
112388,COC1OC(=O)NC1=N,1.6115,65.05,-0.2752,-0.0161,0.2591,0.11299,29.425,-491.133334,-491.125078,-491.124134,-491.166892,9
112389,COC1OC(=O)OC1=N,2.8646,60.7,-0.2974,-0.0277,0.2697,0.100409,28.087,-511.007097,-510.999081,-510.998137,-511.040543,9
112390,NCC1NC(=N)NC1=O,2.0122,72.07,-0.2316,0.001,0.2325,0.138682,31.879,-451.377613,-451.36908,-451.368136,-451.411084,9
112391,[NH3+]CC1[N-]C(=O)NC1=O,3.4878,66.41,-0.2582,-0.0059,0.2523,0.126724,30.705,-471.28692,-471.278575,-471.277631,-471.320309,9
112392,[NH3+]CC1OC(=O)[N-]C1=O,8.6192,63.88,-0.2743,-0.0263,0.248,0.114676,28.413,-491.140306,-491.132699,-491.131755,-491.172604,9
112393,OCC1CC(=N)NC1=O,2.1277,71.67,-0.2639,-0.0184,0.2455,0.137928,30.691,-455.203957,-455.195799,-455.194855,-455.2372,9
112394,OCC1CC(=N)OC1=O,1.75,66.84,-0.2774,-0.0261,0.2513,0.125026,29.738,-475.077786,-475.069748,-475.068804,-475.111005,9
112395,OCC1CC(=O)CC1=O,0.8334,68.63,-0.2496,-0.0542,0.1955,0.134679,31.429,-459.010096,-459.001542,-459.000597,-459.044455,9
112396,OCC1CC(=O)NC1=N,1.5225,71.46,-0.2563,-0.0182,0.2382,0.137981,30.558,-455.205621,-455.197533,-455.196589,-455.238818,9
112397,OCC1CC(=O)NC1=O,1.0884,66.19,-0.2649,-0.0312,0.2337,0.12569,29.732,-475.106489,-475.098483,-475.097539,-475.139648,9
112398,OCC1CC(=O)OC1=N,0.9477,66.64,-0.2686,-0.0249,0.2437,0.125152,29.563,-475.079616,-475.071665,-475.070721,-475.112754,9
112399,OCC1NC(=N)NC1=O,0.8199,67.77,-0.2372,-0.0068,0.2304,0.125808,31.216,-471.255423,-471.246963,-471.246018,-471.288986,9
112400,OCC1NC(=O)CC1=O,2.9871,66.11,-0.2463,-0.0407,0.2055,0.123655,31.258,-475.078827,-475.070128,-475.069183,-475.113093,9
112401,OCC1NC(=O)NC1=N,2.1378,67.79,-0.2525,0.0026,0.255,0.12604,31.109,-471.262249,-471.253821,-471.252877,-471.295728,9
112402,OCC1NC(=O)OC1=N,3.6819,63.57,-0.2721,-0.0071,0.265,0.113484,29.793,-491.138163,-491.129957,-491.129012,-491.171595,9
112403,OCC1OC(=N)CC1=O,0.6309,66.91,-0.2644,-0.0496,0.2148,0.123401,30.784,-475.052156,-475.043625,-475.042681,-475.086472,9
112404,OCC1OC(=N)NC1=N,1.3015,69.64,-0.2541,-0.001,0.2531,0.125639,30.796,-471.234087,-471.225764,-471.22482,-471.267564,9
112405,OCC1OC(=N)NC1=O,1.2073,64.59,-0.2691,-0.0165,0.2525,0.113537,29.668,-491.136034,-491.127918,-491.126974,-491.169345,9
112406,OCC1OC(=O)NC1=N,2.4883,64.03,-0.2761,-0.0128,0.2633,0.113713,29.562,-491.139558,-491.131463,-491.130519,-491.172849,9
112407,OCC1OC(=O)OC1=N,1.4284,59.85,-0.2925,-0.0232,0.2693,0.101033,28.295,-511.013085,-511.005196,-511.004252,-511.04631,9
112408,CC1CC(=N)OC1CO,2.5073,76.16,-0.2593,0.0242,0.2835,0.1717,33.98,-440.309858,-440.30089,-440.299946,-440.34359,9
112409,CC1CC(=O)CC1CO,3.9365,78.26,-0.2326,-0.0104,0.2222,0.181798,35.492,-424.259092,-424.249622,-424.248678,-424.293531,9
112410,CC1CC(=O)NC1CO,4.5393,75.35,-0.2332,0.0373,0.2705,0.171531,34.614,-440.333231,-440.32397,-440.323026,-440.367324,9
112411,CC1CC(=O)OC1CO,3.9856,71.02,-0.2695,0.0076,0.2771,0.15947,33.045,-460.212305,-460.203471,-460.202527,-460.246014,9
112412,CC1NC(=O)CC1CO,4.9931,75.44,-0.2343,0.0387,0.273,0.171521,34.661,-440.331693,-440.322423,-440.321479,-440.365815,9
112413,CC1NC(=O)NC1CO,4.6319,71.86,-0.2419,0.0573,0.2992,0.160811,33.761,-456.393471,-456.384498,-456.383554,-456.427062,9
112414,CC1NC(=O)OC1CO,4.4218,67.92,-0.2661,0.0474,0.3136,0.148521,32.407,-476.273629,-476.26492,-476.263975,-476.307233,9
112415,CC1OC(=N)CC1CO,3.619,76.47,-0.2516,0.0341,0.2857,0.171268,34.282,-440.308408,-440.299251,-440.298307,-440.342404,9
112416,CC1OC(=N)OC1CO,3.9894,69.24,-0.2592,0.0481,0.3072,0.147831,32.276,-476.243915,-476.23521,-476.234265,-476.27759,9
112417,CC1OC(=O)CC1CO,4.4736,71.36,-0.2593,0.0181,0.2775,0.159147,33.305,-460.210973,-460.202004,-460.20106,-460.244803,9
112418,CC1OC(=O)NC1CO,5.3436,68.02,-0.2574,0.048,0.3054,0.148302,32.522,-476.273759,-476.264948,-476.264004,-476.307422,9
112419,CC1OC(=O)OC1CO,4.2854,64.22,-0.2802,0.0337,0.3139,0.135933,31.131,-496.151693,-496.14317,-496.142226,-496.185282,9
112420,CCC1CC(=N)OC1C,3.4132,83.54,-0.2514,0.0348,0.2863,0.194723,35.584,-404.387424,-404.378023,-404.377079,-404.421643,9
112421,CCC1CC(=O)CC1C,3.0024,85.37,-0.2332,-0.0112,0.222,0.205172,36.803,-388.338327,-388.328603,-388.327659,-388.373031,9
112422,CCC1CC(=O)CC1O,2.8748,78.7,-0.235,-0.0121,0.2229,0.181543,35.575,-424.265648,-424.256166,-424.255222,-424.300156,9
112423,CCC1CC(=O)CN1C,2.5195,82.0,-0.2101,-0.0166,0.1935,0.193337,35.983,-404.3688,-404.359109,-404.358165,-404.403798,9
112424,CCC1CC(=O)NC1C,3.973,82.44,-0.2345,0.0385,0.273,0.195007,35.922,-404.411406,-404.401927,-404.400983,-404.445676,9
112425,CCC1CC(=O)OC1C,4.5837,78.26,-0.2595,0.0187,0.2782,0.182512,34.65,-424.289948,-424.280698,-424.279754,-424.324075,9
112426,CCC1NC(=O)CC1C,3.9727,82.6,-0.2346,0.0385,0.2732,0.195068,35.915,-404.411611,-404.402149,-404.401205,-404.44584,9
112427,CCC1NC(=O)CC1O,3.1084,75.67,-0.2382,0.034,0.2722,0.171298,34.833,-440.336078,-440.326761,-440.325817,-440.370326,9
112428,CCC1NC(=O)NC1C,4.2003,79.11,-0.2425,0.0613,0.3038,0.184223,35.106,-420.471787,-420.462577,-420.461633,-420.505607,9
112429,CCC1NC(=O)OC1C,5.1065,75.16,-0.257,0.0521,0.3091,0.171628,33.967,-440.352125,-440.343038,-440.342094,-440.386052,9
112430,CCC1OC(=N)CC1C,3.2962,83.6,-0.2519,0.0344,0.2864,0.194661,35.632,-404.388149,-404.378721,-404.377777,-404.422374,9
112431,CCC1OC(=N)CC1O,2.6424,76.6,-0.2557,0.029,0.2848,0.170921,34.517,-440.311464,-440.302198,-440.301253,-440.345699,9
112432,CCC1OC(=N)OC1C,4.429,76.73,-0.2496,0.0581,0.3077,0.170916,33.862,-440.322686,-440.313572,-440.312628,-440.356751,9
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112435,CCC1OC(=O)NC1C,4.9401,75.28,-0.2586,0.0541,0.3128,0.171621,33.932,-440.352803,-440.343718,-440.342773,-440.386705,9
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112440,COC1CC(=O)CC1C,2.5427,78.91,-0.2362,-0.0162,0.22,0.181171,35.214,-424.254553,-424.245029,-424.244085,-424.289173,9
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112443,COC1CC(=O)OC1C,4.2501,71.95,-0.2585,0.0136,0.2721,0.15832,33.152,-460.204801,-460.195651,-460.194707,-460.239081,9
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112445,COC1OC(=N)CC1O,3.0068,69.67,-0.2627,0.0225,0.2853,0.147605,32.412,-476.237881,-476.229084,-476.22814,-476.2717,9
112446,COC1OC(=N)OC1C,4.5223,70.23,-0.2532,0.0549,0.3081,0.14711,32.135,-476.245938,-476.237047,-476.236103,-476.279926,9
112447,COC1OC(=O)CC1C,3.7431,71.9,-0.2633,0.0139,0.2772,0.158773,32.92,-460.215608,-460.206571,-460.205627,-460.249633,9
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112449,COC1OC(=O)NC1C,4.3517,68.94,-0.2604,0.0518,0.3122,0.147653,32.404,-476.275867,-476.266915,-476.265971,-476.309798,9
112450,COC1OC(=O)OC1C,5.0211,65.2,-0.2859,0.041,0.3269,0.135273,30.944,-496.154319,-496.14564,-496.144695,-496.188159,9
112451,OCC1CC(=O)CC1O,3.6379,71.55,-0.2348,-0.0115,0.2232,0.158133,34.289,-460.186666,-460.177411,-460.176467,-460.220979,9
112452,OCC1NC(=O)CC1O,3.722,68.38,-0.2369,0.033,0.2699,0.147971,33.453,-476.257652,-476.248586,-476.247642,-476.291692,9
112453,OCC1OC(=N)CC1O,2.6444,69.55,-0.2595,0.0245,0.2841,0.147692,32.944,-476.234438,-476.225571,-476.224627,-476.268258,9
112454,OCC1OC(=O)CC1O,4.3041,64.62,-0.2675,0.0083,0.2758,0.13553,31.968,-496.136757,-496.128067,-496.127123,-496.170462,9
112455,CCC1CC(=O)CC=C1,2.8313,85.32,-0.2354,-0.0104,0.2249,0.18266,34.134,-387.132877,-387.123801,-387.122857,-387.16718,9
112456,CCC1CC(=O)NC=C1,3.0681,82.61,-0.2163,-0.0032,0.2131,0.172249,33.484,-403.207952,-403.199121,-403.198177,-403.241686,9
112457,CCC1CC(=O)OC=N1,2.3649,73.97,-0.2771,-0.028,0.2491,0.147935,31.207,-439.14097,-439.132508,-439.131564,-439.174485,9
112458,CCC1NC(=O)CC=C1,3.7714,82.49,-0.2375,0.0134,0.2509,0.172184,33.354,-403.204743,-403.195834,-403.19489,-403.23903,9
112459,CCC1NC(=O)NC=C1,3.3111,78.49,-0.2111,0.0145,0.2256,0.161113,33.155,-419.270818,-419.261951,-419.261007,-419.305024,9
112460,CCC1OC(=N)CC=C1,3.2029,83.11,-0.2495,0.0108,0.2603,0.171252,33.352,-403.175351,-403.166274,-403.16533,-403.210905,9
112461,CCC1OC(=O)CC=C1,4.1106,78.4,-0.2596,0.0045,0.2641,0.159056,32.437,-423.078073,-423.069197,-423.068253,-423.112939,9
112462,CCC1OC(=O)NC=C1,4.2591,74.37,-0.2255,0.001,0.2265,0.148449,31.854,-439.144702,-439.136121,-439.135177,-439.178489,9
112463,COC1CC(=O)CC=C1,2.8168,78.77,-0.243,-0.0166,0.2265,0.158665,32.532,-423.047004,-423.038147,-423.037203,-423.081186,9
112464,COC1CC(=O)NC=C1,3.8361,75.78,-0.2252,-0.0129,0.2123,0.148495,31.636,-439.122881,-439.114364,-439.113419,-439.156471,9
112465,COC1OC(=N)CC=C1,2.5751,75.36,-0.2526,-0.0018,0.2508,0.147609,31.559,-439.095553,-439.086844,-439.0859,-439.130198,9
112466,COC1OC(=O)CC=C1,3.3286,71.03,-0.2634,-0.0048,0.2586,0.13539,30.663,-458.997836,-458.989277,-458.988333,-459.03221,9
112467,COC1OC(=O)NC=C1,3.4749,68.16,-0.2338,-0.0047,0.2291,0.124843,30.019,-475.066978,-475.058715,-475.057771,-475.100439,9
112468,OCC1CC(=O)CC=C1,3.3747,78.0,-0.2367,-0.0114,0.2254,0.159247,32.82,-423.054838,-423.046018,-423.045074,-423.088787,9
112469,OCC1CC(=O)NC=C1,3.1001,75.44,-0.2155,-0.0025,0.213,0.148833,32.161,-439.129759,-439.121164,-439.12022,-439.163256,9
112470,OCC1CC(=O)NC=N1,2.429,71.41,-0.2568,-0.0303,0.2264,0.137987,30.362,-455.193823,-455.18574,-455.184796,-455.226828,9
112471,OCC1CC(=O)OC=N1,1.343,66.86,-0.2697,-0.0372,0.2325,0.125061,29.405,-475.064435,-475.056474,-475.05553,-475.097437,9
112472,OCC1NC(=O)CC=C1,4.4379,75.16,-0.2351,0.0095,0.2446,0.148739,32.016,-439.127549,-439.118887,-439.117943,-439.161517,9
112473,OCC1NC(=O)NC=C1,4.007,71.38,-0.2113,0.0105,0.2219,0.137649,31.851,-455.193627,-455.184939,-455.183995,-455.227901,9
112474,OCC1OC(=N)CC=C1,2.5132,75.54,-0.2553,0.0008,0.2561,0.148243,31.733,-439.097804,-439.089204,-439.08826,-439.132489,9
112475,OCC1OC(=O)CC=C1,3.9916,70.92,-0.2635,-0.0054,0.2581,0.136032,30.791,-459.000643,-458.992224,-458.99128,-459.034974,9
112476,OCC1OC(=O)NC=C1,4.4704,67.13,-0.2325,-0.0102,0.2223,0.125393,30.235,-475.067354,-475.059212,-475.058268,-475.100696,9
112477,CCC1NC(=NC)C1O,2.5842,82.42,-0.2295,0.0279,0.2575,0.180851,37.354,-420.397869,-420.387349,-420.386404,-420.433902,9
112478,CCC1OC(=NC)C1C,2.2699,86.06,-0.243,0.0349,0.278,0.192542,37.189,-404.359924,-404.349431,-404.348487,-404.395967,9
112479,CCC1OC(=NC)C1N,1.1369,82.42,-0.2392,0.0257,0.2649,0.181764,36.777,-420.403614,-420.393201,-420.392257,-420.439578,9
112480,CCC1OC(=NC)C1O,0.9467,78.72,-0.255,0.0181,0.2731,0.168716,36.068,-440.282602,-440.272218,-440.271274,-440.318721,9
112481,CN=C1NC(CO)C1O,2.0735,75.52,-0.2326,0.0148,0.2474,0.157566,36.036,-456.317704,-456.307435,-456.30649,-456.353539,9
112482,CN=C1OC(CO)C1C,1.0085,78.56,-0.2505,0.026,0.2765,0.169485,35.62,-440.280549,-440.270464,-440.26952,-440.31621,9
112483,CN=C1OC(CO)C1N,1.1267,74.93,-0.2449,0.0166,0.2615,0.158612,35.257,-456.324083,-456.314045,-456.313101,-456.359736,9
112484,CN=C1OC(CO)C1O,1.0919,71.27,-0.259,0.0095,0.2685,0.145632,34.515,-476.202726,-476.192748,-476.191804,-476.238459,9
112485,CCC1OC(C=C1)=NC,3.4437,87.87,-0.2295,-0.0287,0.2008,0.170317,34.002,-403.174081,-403.16475,-403.163806,-403.208546,9
112486,CN=C1OC(CO)C=C1,1.6686,79.57,-0.2377,-0.0327,0.205,0.147196,32.381,-439.100639,-439.091588,-439.090644,-439.135745,9
112487,COC1OC(C=C1)=NC,2.2523,80.11,-0.2436,-0.0332,0.2104,0.146558,32.252,-439.097065,-439.087894,-439.08695,-439.131985,9
112488,CCC1CC(C#C)C1=O,2.6467,83.45,-0.2371,-0.025,0.2121,0.156724,35.085,-385.870779,-385.861189,-385.860245,-385.905728,9
112489,CCC1CC(C#N)C1=O,5.2808,78.16,-0.2633,-0.0446,0.2187,0.146511,32.957,-401.977134,-401.967923,-401.966979,-402.011926,9
112490,CCC1NC(C#C)C1=O,2.5523,80.25,-0.2421,-0.0312,0.2109,0.145121,34.418,-401.907562,-401.898079,-401.897135,-401.942561,9
112491,CCC1NC(C#N)C1=O,5.3993,74.96,-0.2689,-0.0511,0.2178,0.134836,32.367,-418.012828,-418.003713,-418.002769,-418.047617,9
112492,CCC1OC(C#C)C1=O,1.0793,76.11,-0.2514,-0.0392,0.2122,0.132575,33.428,-421.788363,-421.779019,-421.778075,-421.823282,9
112493,CCC1OC(C#N)C1=O,3.8993,70.99,-0.2807,-0.0603,0.2204,0.122206,31.42,-437.891502,-437.882523,-437.881579,-437.926188,9
112494,CCN1CC(C#C)C1=O,3.689,81.16,-0.2431,0.0257,0.2688,0.14605,33.866,-401.939566,-401.930051,-401.929107,-401.974821,9
112495,CCN1CC(C#N)C1=O,5.8186,75.95,-0.266,0.0054,0.2714,0.135837,31.75,-418.045589,-418.03646,-418.035516,-418.080616,9
112496,C[NH2+]C1C[C-](C#N)C1=O,13.0925,82.73,-0.176,-0.015,0.1609,0.137545,31.527,-417.968277,-417.959526,-417.958582,-418.002296,9
112497,COC1CC(C#C)C1=O,2.2715,77.11,-0.2302,-0.0332,0.197,0.132706,33.529,-421.781125,-421.771745,-421.770801,-421.815846,9
112498,OCC1CC(C#C)C1=O,2.8672,75.89,-0.2481,-0.0369,0.2112,0.133911,33.23,-421.793284,-421.784227,-421.783283,-421.827601,9
112499,OCC1CC(C#N)C1=O,4.124,70.72,-0.2732,-0.056,0.2172,0.123565,31.211,-437.898709,-437.889986,-437.889041,-437.93293,9
112500,OCC1NC(C#C)C1=O,2.3945,72.54,-0.2467,-0.04,0.2067,0.122315,32.635,-437.828553,-437.819514,-437.81857,-437.86331,9
112501,OCC1NC(C#N)C1=O,4.2797,67.48,-0.2697,-0.0596,0.2101,0.111924,30.683,-453.933035,-453.924339,-453.923395,-453.967533,9
112502,OCC1OC(C#C)C1=O,1.3349,68.72,-0.2561,-0.0478,0.2083,0.109524,31.784,-457.70851,-457.699583,-457.698639,-457.743091,9
112503,OCC1OC(C#N)C1=O,2.781,63.78,-0.2801,-0.0688,0.2113,0.098985,29.903,-473.810796,-473.80217,-473.801226,-473.845254,9
112504,CC1C(CO)CC1C#C,1.018,84.07,-0.2504,0.0478,0.2982,0.180727,37.3,-387.042262,-387.032287,-387.031343,-387.076963,9
112505,CC1C(CO)CC1C#N,3.1384,78.76,-0.2714,0.0295,0.3009,0.170504,35.15,-403.151635,-403.14202,-403.141075,-403.186248,9
112506,CC1C(CO)NC1C#N,3.3628,75.86,-0.2539,0.0098,0.2637,0.159586,34.147,-419.192189,-419.182805,-419.181861,-419.227004,9
112507,CC1C(CO)OC1C#C,2.635,76.68,-0.2509,0.0149,0.2658,0.157289,35.217,-422.967634,-422.958055,-422.957111,-423.002376,9
112508,CC1C(CO)OC1C#N,3.841,71.52,-0.2677,-0.006,0.2617,0.146836,33.293,-439.07299,-439.063722,-439.062778,-439.10765,9
112509,CCC1CC(C#C)C1C,0.8406,92.33,-0.2521,0.0511,0.3033,0.20405,38.626,-351.122827,-351.112592,-351.111647,-351.157914,9
112510,CCC1CC(C#C)C1O,1.3191,83.96,-0.2495,0.0375,0.287,0.180945,36.977,-387.050742,-387.040969,-387.040025,-387.085257,9
112511,CCC1CC(C#N)C1C,4.0023,85.89,-0.2939,0.0315,0.3254,0.193955,36.419,-367.230899,-367.221072,-367.220128,-367.265675,9
112512,CCC1CC(C#N)C1O,3.6422,80.3,-0.277,0.0211,0.2981,0.170398,35.103,-403.158602,-403.149027,-403.148083,-403.193308,9
112513,CCC1CC(C#N)N1C,4.5206,84.63,-0.2378,0.0179,0.2557,0.181915,35.648,-383.269158,-383.259366,-383.258422,-383.304175,9
112514,CCC1NC(C#N)C1C,4.6021,83.58,-0.2492,0.0183,0.2676,0.182568,35.734,-383.271688,-383.261958,-383.261013,-383.306497,9
112515,CCC1NC(C#N)C1N,3.8208,80.42,-0.2483,0.0153,0.2636,0.171808,35.25,-399.317808,-399.308195,-399.307251,-399.35264,9
112516,CCC1NC(C#N)C1O,4.671,76.76,-0.2578,0.0118,0.2697,0.158985,34.431,-419.196593,-419.187098,-419.186154,-419.231547,9
112517,CCC1OC(C#C)C1C,1.7987,84.2,-0.2506,0.0249,0.2755,0.18012,36.93,-387.046034,-387.035968,-387.035024,-387.081675,9
112518,CCC1OC(C#C)C1O,0.7239,77.01,-0.259,0.0127,0.2717,0.156771,35.425,-422.973434,-422.963784,-422.96284,-423.008275,9
112519,CCC1OC(C#N)C1C,4.1359,78.92,-0.2739,0.0038,0.2777,0.169824,34.9,-403.152391,-403.142692,-403.141748,-403.187656,9
112520,CCC1OC(C#N)C1N,3.2939,75.54,-0.2569,0.0006,0.2575,0.159049,34.464,-419.199079,-419.189555,-419.188611,-419.233918,9
112521,CCC1OC(C#N)C1O,4.0982,72.71,-0.2782,-0.004,0.2742,0.145967,33.714,-439.076279,-439.066738,-439.065794,-439.11184,9
112522,CCN1CC(C#N)C1C,4.4409,84.75,-0.2304,0.0299,0.2603,0.181789,35.585,-383.272058,-383.262245,-383.261301,-383.307045,9
112523,CN1C(CO)CC1C#N,3.218,77.02,-0.244,0.0109,0.2548,0.15875,34.186,-419.190683,-419.181175,-419.18023,-419.225714,9
112524,COC1CC(C#C)C1C,1.3071,85.8,-0.2465,0.0502,0.2968,0.180139,36.988,-387.039808,-387.029772,-387.028828,-387.074791,9
112525,COC1CC(C#C)C1O,2.5227,77.51,-0.242,0.0469,0.2889,0.156795,35.484,-422.966018,-422.956386,-422.955442,-423.000545,9
112526,COC1CC(C#N)C1C,4.7264,80.23,-0.2631,0.0298,0.2929,0.170019,34.832,-403.14855,-403.138903,-403.137959,-403.183276,9
112527,COC1CC(C#N)C1N,3.9022,76.97,-0.2446,0.0261,0.2707,0.159316,34.323,-419.194845,-419.185383,-419.184439,-419.229482,9
112528,COC1CC(C#N)C1O,4.967,72.42,-0.2669,0.0294,0.2963,0.146789,33.18,-439.074855,-439.065688,-439.064744,-439.10908,9
112529,NC1C(CO)NC1C#N,3.0106,72.59,-0.252,0.0073,0.2594,0.148826,33.684,-435.238316,-435.229036,-435.228092,-435.273381,9
112530,NC1C(CO)OC1C#N,3.575,68.2,-0.2613,-0.0093,0.252,0.136048,32.851,-455.119424,-455.11033,-455.109386,-455.153794,9
112531,OCC1CC(C#C)C1O,1.3019,76.84,-0.2526,0.0344,0.2871,0.157464,35.719,-422.970957,-422.961376,-422.960431,-423.005396,9
112532,OCC1CC(C#N)C1O,3.3352,72.99,-0.2703,0.0188,0.289,0.147004,33.82,-439.078625,-439.069258,-439.068313,-439.113231,9
112533,OCC1NC(C#C)C1O,2.4957,73.27,-0.239,0.0185,0.2575,0.14658,34.544,-439.0118,-439.00251,-439.001565,-439.046372,9
112534,OCC1NC(C#N)C1O,3.9674,68.15,-0.2566,0.001,0.2576,0.136099,32.704,-455.117102,-455.108084,-455.107139,-455.151647,9
112535,OCC1OC(C#C)C1O,2.1267,69.63,-0.2552,0.0022,0.2574,0.133777,33.766,-458.894366,-458.885144,-458.884199,-458.928789,9
112536,OCC1OC(C#N)C1O,4.2476,65.12,-0.2676,-0.0123,0.2554,0.123028,32.109,-474.996533,-474.987445,-474.9865,-475.031411,9
112537,CC1(C)CC(CO)C1=O,3.4026,79.16,-0.2419,-0.0272,0.2147,0.18052,36.872,-424.241754,-424.231764,-424.230819,-424.276599,9
112538,CC1(C)NC(CO)C1=O,2.9091,76.17,-0.2419,-0.0284,0.2135,0.1689,36.363,-440.28309,-440.27311,-440.272166,-440.318216,9
112539,CC1(C)OC(CO)C1=O,2.0811,72.61,-0.2507,-0.0347,0.216,0.155869,35.766,-460.166579,-460.156615,-460.155671,-460.201689,9
112540,CC1(O)CC(CO)C1=O,2.7026,72.22,-0.239,-0.0375,0.2016,0.156714,35.78,-460.165179,-460.15543,-460.154486,-460.199918,9
112541,CCC1CC(C)(C)C1=O,2.5463,86.7,-0.2292,-0.0138,0.2155,0.203088,38.817,-388.318161,-388.307546,-388.306601,-388.353992,9
112542,CCC1CC(C)(O)C1=O,2.1401,79.36,-0.2432,-0.0267,0.2164,0.179502,37.66,-424.24403,-424.233691,-424.232747,-424.27934,9
112543,CCC1NC(C)(C)C1=O,2.4385,83.63,-0.2363,-0.0198,0.2165,0.191597,38.248,-404.361524,-404.351037,-404.350093,-404.397073,9
112544,CCC1OC(C)(C)C1=O,1.1211,79.97,-0.2451,-0.0259,0.2192,0.178847,37.436,-424.246077,-424.235667,-424.234723,-424.281613,9
112545,CCN1CC(C1=O)(C)C,3.4302,84.68,-0.2378,0.0414,0.2792,0.192563,37.563,-404.389013,-404.378569,-404.377625,-404.424786,9
112546,CCN1CC(C)(O)C1=O,2.553,77.5,-0.2377,0.0298,0.2675,0.168831,36.481,-440.313366,-440.303113,-440.302169,-440.348997,9
112547,COC1CC(C)(C)C1=O,2.0932,80.01,-0.2207,-0.0236,0.1971,0.179241,37.229,-424.229219,-424.218874,-424.21793,-424.264577,9
112548,COC1CC(C)(O)C1=O,2.1333,72.93,-0.2332,-0.0347,0.1985,0.155499,36.088,-460.1543,-460.14418,-460.143235,-460.189353,9
112549,CC1(C)CC(CO)C1O,2.2306,81.58,-0.2411,0.0606,0.3017,0.20423,39.056,-425.418029,-425.407814,-425.40687,-425.452906,9
112550,CC1(C)OC(CO)C1O,2.9188,74.62,-0.2435,0.0546,0.2981,0.179813,37.984,-461.347239,-461.33697,-461.336026,-461.382294,9
112551,CC1(O)CC(CO)C1O,1.5303,74.55,-0.2487,0.0664,0.3151,0.179697,38.782,-461.342692,-461.332265,-461.331321,-461.377646,9
112552,CC1C(CO)CC1(C)C,1.3277,88.67,-0.2589,0.074,0.3329,0.227071,40.978,-389.485682,-389.474892,-389.473948,-389.520807,9
112553,CC1C(CO)CC1(C)O,1.9657,81.64,-0.2503,0.0724,0.3227,0.20329,39.924,-425.41523,-425.404677,-425.403732,-425.45012,9
112554,CC1C(CO)OC1(C)C,2.8241,81.36,-0.2426,0.0703,0.3129,0.203624,39.083,-425.421527,-425.411123,-425.410179,-425.456627,9
112555,CCC1CC(C)(C)C1C,0.1085,95.81,-0.2687,0.0759,0.3445,0.250489,42.251,-353.565226,-353.554224,-353.55328,-353.600488,9
112556,CCC1CC(C)(C)C1O,1.3862,88.61,-0.2462,0.0654,0.3115,0.227149,40.966,-389.493161,-389.482393,-389.481448,-389.528311,9
112557,CCC1CC(C)(O)C1C,1.25,89.0,-0.2494,0.0707,0.3202,0.226809,41.155,-389.495923,-389.485132,-389.484188,-389.53112,9
112558,CCC1CC(C)(O)C1O,2.5896,81.68,-0.2426,0.0599,0.3025,0.203434,39.731,-425.42607,-425.41556,-425.414616,-425.460993,9
112559,CCC1OC(C)(C)C1C,1.5875,88.86,-0.2366,0.0768,0.3134,0.22659,40.758,-389.499426,-389.488583,-389.487639,-389.534978,9
112560,CCC1OC(C)(C)C1O,0.4914,81.82,-0.2453,0.0559,0.3012,0.202788,39.641,-425.426073,-425.415389,-425.414445,-425.461587,9
112561,COC1CC(C)(C)C1C,0.9641,89.62,-0.2424,0.0795,0.3219,0.226465,40.636,-389.484463,-389.473692,-389.472748,-389.519484,9
112562,COC1CC(C)(C)C1O,2.4282,82.23,-0.2409,0.0751,0.316,0.203379,39.105,-425.413471,-425.403076,-425.402132,-425.448241,9
112563,COC1CC(C)(O)C1C,2.3121,82.62,-0.2439,0.0728,0.3167,0.203269,39.082,-425.415884,-425.405521,-425.404577,-425.450512,9
112564,COC1CC(C)(O)C1O,3.2535,75.48,-0.2399,0.0652,0.3051,0.178955,38.4,-461.339174,-461.328707,-461.327763,-461.374232,9
112565,CC1(C)CC(CO)C=C1,1.3162,87.86,-0.2347,0.0286,0.2633,0.204934,37.874,-388.306053,-388.296137,-388.295193,-388.340656,9
112566,CC1(C)OC(CO)C=C1,1.8512,80.34,-0.2381,0.0141,0.2523,0.180827,36.208,-424.238115,-424.228586,-424.227642,-424.272351,9
112567,CC1(O)CC(CO)C=C1,1.755,80.83,-0.2423,0.0172,0.2595,0.18102,36.917,-424.233848,-424.224047,-424.223103,-424.268541,9
112568,CCC1CC(C)(C)C=C1,0.141,95.19,-0.235,0.027,0.262,0.228233,39.231,-352.384482,-352.374305,-352.373361,-352.419318,9
112569,CCC1CC(C)(O)C=C1,1.2897,88.01,-0.2423,0.0213,0.2636,0.204596,38.121,-388.311968,-388.302013,-388.301068,-388.34667,9
112570,CCC1OC(C)(C)C=C1,1.2658,88.15,-0.2294,0.0189,0.2483,0.203654,38.051,-388.315276,-388.305214,-388.304269,-388.350195,9
112571,COC1CC(C)(C)C=C1,0.9034,88.33,-0.2438,0.014,0.2577,0.204466,37.502,-388.299885,-388.289983,-388.289038,-388.334458,9
112572,COC1CC(C)(O)C=C1,2.3769,81.54,-0.248,0.0144,0.2623,0.180663,36.471,-424.226357,-424.216645,-424.215701,-424.260858,9
112573,COC1OC(C)(C)C=C1,0.7759,80.9,-0.2521,0.0102,0.2622,0.180264,36.146,-424.237452,-424.227766,-424.226822,-424.27185,9
112574,CC1(CC(CO)C1)C#C,1.8418,85.4,-0.2523,0.0568,0.3091,0.180002,37.824,-387.045069,-387.034958,-387.034014,-387.080162,9
112575,CC1(CC(CO)C1)C#N,5.1456,79.95,-0.2756,0.0387,0.3144,0.169836,35.677,-403.154184,-403.144424,-403.14348,-403.189169,9
112576,CC1(CC(CO)N1)C#N,6.0871,76.53,-0.241,0.0256,0.2666,0.158451,35.073,-419.193651,-419.184097,-419.183152,-419.228074,9
112577,CC1(CC(CO)O1)C#C,2.4434,78.16,-0.2544,0.0217,0.2761,0.156539,35.793,-422.974163,-422.964532,-422.963588,-423.008945,9
112578,CC1(CC(CO)O1)C#N,3.7428,72.76,-0.2721,0.0025,0.2746,0.146128,33.844,-439.080143,-439.070817,-439.069873,-439.114793,9
112579,CCC1CC(C)(C1)C#C,0.6877,92.46,-0.2522,0.0584,0.3106,0.203444,39.119,-351.124985,-351.114657,-351.113713,-351.160155,9
112580,CCC1CC(C)(C1)C#N,4.0972,87.0,-0.298,0.0401,0.3381,0.193311,36.965,-367.234278,-367.224309,-367.223365,-367.269321,9
112581,CCC1CC(C)(N1)C#N,5.1252,83.58,-0.2414,0.0277,0.2692,0.181814,36.445,-383.273346,-383.263532,-383.262588,-383.308003,9
112582,CCC1CC(C)(O1)C#C,1.5853,85.59,-0.2497,0.0329,0.2826,0.179389,37.535,-387.052704,-387.042614,-387.04167,-387.087923,9
112583,CCC1CC(C)(O1)C#N,4.3392,80.17,-0.273,0.0136,0.2866,0.169087,35.514,-403.159663,-403.149905,-403.148961,-403.194693,9
112584,CCC1CC(N)(C1)C#N,2.9997,83.68,-0.2646,0.0291,0.2936,0.182467,36.489,-383.278549,-383.268703,-383.267758,-383.313511,9
112585,CCC1CC(O)(C1)C#C,1.1424,85.32,-0.2542,0.0332,0.2875,0.179809,37.897,-387.050601,-387.04054,-387.039596,-387.085549,9
112586,CCC1CC(O)(C1)C#N,3.3246,79.98,-0.2869,0.0134,0.3003,0.169549,35.801,-403.157455,-403.14777,-403.146826,-403.192231,9
112587,CCN1CC(C1)(C)C#N,3.6419,84.74,-0.2311,0.0293,0.2605,0.18176,35.847,-383.269777,-383.260042,-383.259098,-383.304412,9
112588,CCN1CC(C1)(C#N)N,2.3971,81.44,-0.2253,0.026,0.2513,0.170648,35.477,-399.311456,-399.301788,-399.300843,-399.346092,9
112589,CCN1CC(C1)(C#C)O,1.6324,83.11,-0.2137,0.0318,0.2456,0.167928,36.872,-403.083431,-403.073528,-403.072584,-403.118189,9
112590,CCN1CC(C1)(C#N)O,2.9221,77.79,-0.2305,0.0119,0.2423,0.157634,34.808,-419.189475,-419.179937,-419.178993,-419.224037,9
112591,COC1CC(C)(C1)C#C,0.8207,85.77,-0.2456,0.0549,0.3005,0.179598,37.445,-387.040999,-387.030954,-387.03001,-387.075942,9
112592,COC1CC(C)(C1)C#N,3.5214,80.43,-0.2616,0.0364,0.298,0.16942,35.325,-403.149866,-403.140161,-403.139217,-403.1847,9
112593,COC1CC(N)(C1)C#N,2.4537,77.14,-0.2588,0.025,0.2838,0.158509,34.867,-419.193643,-419.184057,-419.183113,-419.22838,9
112594,COC1CC(O)(C1)C#C,1.4132,78.62,-0.2508,0.0292,0.2801,0.155921,36.229,-422.965812,-422.956038,-422.955094,-423.000513,9
112595,COC1CC(O)(C1)C#N,2.5945,73.4,-0.2648,0.0091,0.2739,0.145609,34.163,-439.072222,-439.062807,-439.061863,-439.106786,9
112596,NC1(CC(CO)C1)C#N,3.8681,76.67,-0.2623,0.0301,0.2924,0.159207,35.103,-419.19876,-419.189224,-419.18828,-419.233225,9
112597,OCC1CC(O)(C1)C#C,1.6934,78.31,-0.255,0.0331,0.288,0.156378,36.596,-422.970763,-422.960926,-422.959982,-423.00558,9
112598,OCC1CC(O)(C1)C#N,4.4582,72.98,-0.2767,0.013,0.2898,0.146094,34.501,-439.077381,-439.067915,-439.066971,-439.112046,9
112599,CC1(CC(CO)C1)C=O,3.7772,79.86,-0.2444,-0.0166,0.2278,0.180118,36.546,-424.22459,-424.214539,-424.213594,-424.260013,9
112600,CC1(CC(CO)O1)C=O,2.0543,72.29,-0.2477,-0.0344,0.2134,0.156424,34.708,-460.154515,-460.144847,-460.143903,-460.189854,9
112601,CCC1CC(C)(C1)C=O,2.9239,86.97,-0.2441,-0.0162,0.2279,0.203572,37.833,-388.304413,-388.294154,-388.29321,-388.339918,9
112602,CCC1CC(C)(O1)C=O,2.1413,79.78,-0.2399,-0.0274,0.2126,0.179414,36.382,-424.233252,-424.223156,-424.222212,-424.268955,9
112603,CCC1CC(O)(C1)C=O,2.5555,80.36,-0.2638,-0.034,0.2298,0.180439,36.103,-424.236159,-424.226476,-424.225532,-424.270936,9
112604,CCN1CC(C1)(C=O)O,2.54,78.07,-0.2215,-0.0438,0.1777,0.168429,35.131,-440.268012,-440.258417,-440.257473,-440.302872,9
112605,COC1CC(C)(C1)C=O,1.6094,80.15,-0.2491,-0.022,0.2272,0.179591,36.188,-424.220887,-424.210849,-424.209905,-424.256391,9
112606,COC1CC(O)(C1)C=O,2.6876,73.84,-0.2582,-0.0374,0.2208,0.156439,34.501,-460.151191,-460.141778,-460.140834,-460.185713,9
112607,OCC1CC(O)(C1)C=O,2.9846,73.27,-0.2646,-0.0344,0.2302,0.157037,34.779,-460.156383,-460.146938,-460.145994,-460.191008,9
112608,CC1(CO)CC(CO)C1,0.4175,82.47,-0.26,0.0722,0.3321,0.203982,39.015,-425.409422,-425.398891,-425.397946,-425.444953,9
112609,CC1(CO)CC(CO)O1,2.1663,74.71,-0.2508,0.0601,0.3108,0.181123,36.586,-461.346282,-461.336464,-461.335519,-461.381257,9
112610,CCC1(C)CC(C1)OC,1.0744,89.91,-0.242,0.0802,0.3222,0.227092,39.881,-389.482053,-389.471408,-389.470464,-389.51757,9
112611,CCC1(C)CC(CO)C1,1.2621,89.38,-0.2605,0.0763,0.3368,0.227497,40.22,-389.486563,-389.475862,-389.474918,-389.522276,9
112612,CCC1(C)CC(CO)O1,2.6264,81.82,-0.2449,0.0693,0.3143,0.20401,38.334,-425.421928,-425.411654,-425.410709,-425.457417,9
112613,CCC1(O)CC(C1)OC,1.6218,82.83,-0.2435,0.0694,0.3129,0.203243,38.846,-425.411431,-425.400985,-425.400041,-425.446801,9
112614,CCC1(O)CC(CO)C1,2.6385,82.0,-0.2501,0.0699,0.3199,0.203707,39.159,-425.414666,-425.404196,-425.403252,-425.450241,9
112615,CCC1CC(C)(C1)OC,1.0091,89.99,-0.2417,0.0853,0.327,0.226666,40.156,-389.483873,-389.473114,-389.47217,-389.519674,9
112616,CCC1CC(C)(CC)C1,0.0279,96.51,-0.2717,0.0809,0.3526,0.250903,41.523,-353.566211,-353.555283,-353.554338,-353.602064,9
112617,CCC1CC(C)(CC)O1,1.4125,89.29,-0.2381,0.0803,0.3183,0.226934,40.035,-389.499761,-389.489031,-389.488087,-389.53577,9
112618,CCC1CC(C)(CO)C1,1.4788,89.22,-0.2538,0.0681,0.3218,0.227445,40.264,-389.488612,-389.477861,-389.476917,-389.524516,9
112619,CCC1CC(C)(CO)O1,2.4296,82.01,-0.2452,0.0718,0.317,0.204037,38.276,-425.424233,-425.413968,-425.413024,-425.459642,9
112620,CCC1CC(O)(CC)C1,1.3174,89.52,-0.2503,0.0694,0.3197,0.227069,40.488,-389.495197,-389.484472,-389.483528,-389.53093,9
112621,CCC1CC(O)(CO)C1,2.4348,81.68,-0.2549,0.064,0.3189,0.204209,38.767,-425.418812,-425.408563,-425.407619,-425.453931,9
112622,CCN1CC(C1)(CO)O,2.1184,79.58,-0.2229,0.0702,0.2931,0.192634,37.571,-441.455683,-441.445619,-441.444675,-441.490772,9
112623,COC1(C)CC(CO)C1,1.7171,82.75,-0.2419,0.0761,0.3179,0.203417,38.76,-425.405576,-425.395091,-425.394146,-425.441058,9
112624,COC1CC(C)(C1)OC,0.4286,83.09,-0.2396,0.0866,0.3262,0.203019,38.338,-425.400313,-425.38995,-425.389006,-425.435407,9
112625,COC1CC(C)(CO)C1,2.3378,82.63,-0.2443,0.0704,0.3147,0.203655,38.551,-425.404391,-425.394026,-425.393082,-425.439605,9
112626,COC1CC(O)(CO)C1,2.4689,75.24,-0.2461,0.056,0.3021,0.180607,36.856,-461.336438,-461.326642,-461.325698,-461.370957,9
112627,OCC1CC(O)(CO)C1,1.7453,74.65,-0.2557,0.0635,0.3192,0.180782,37.477,-461.339735,-461.329713,-461.328769,-461.374673,9
112628,CC1=C(C)CC(CO)C1,1.2791,89.21,-0.2145,0.0397,0.2542,0.204758,37.971,-388.317031,-388.306763,-388.305819,-388.352221,9
112629,CCC1CC(C)=C(C)C1,0.136,96.8,-0.2145,0.0391,0.2535,0.228042,39.346,-352.395626,-352.385066,-352.384121,-352.431094,9
112630,COC1CC(C)=C(C)C1,1.0396,90.27,-0.2184,0.0352,0.2535,0.204156,37.7,-388.310938,-388.300616,-388.299671,-388.346384,9
112631,CC1=CC(=O)C(CO)C1,5.1463,80.06,-0.2437,-0.0502,0.1935,0.159259,32.972,-423.07475,-423.065895,-423.06495,-423.108583,9
112632,CCC1CC(C)=CC1=O,3.937,87.31,-0.2279,-0.0372,0.1907,0.181892,35.098,-387.147891,-387.138349,-387.137405,-387.182848,9
112633,CCC1CC(N)=CC1=O,5.8148,85.16,-0.2134,-0.0092,0.2042,0.171442,35.056,-403.206922,-403.197588,-403.196644,-403.241354,9
112634,CCN1CC(=CC1=O)C,4.3904,83.8,-0.2312,-0.02,0.2112,0.170721,34.206,-403.212435,-403.202982,-403.202038,-403.247266,9
112635,CCN1CC(=CC1=O)N,5.5921,81.2,-0.2144,0.0007,0.2151,0.160048,34.096,-419.265465,-419.256231,-419.255287,-419.299977,9
112636,COC1CC(C)=CC1=O,3.4533,81.06,-0.2183,-0.0443,0.1741,0.157915,33.539,-423.059184,-423.049857,-423.048913,-423.093877,9
112637,COC1CC(N)=CC1=O,5.3287,79.03,-0.2054,-0.0152,0.1902,0.147458,33.496,-439.11931,-439.110166,-439.109222,-439.153643,9
112638,NC1=CC(=O)C(CO)C1,7.3528,77.94,-0.2285,-0.021,0.2075,0.148768,32.917,-439.135202,-439.126484,-439.12554,-439.168678,9
112639,CC1=CC(O)C(CO)C1,3.3722,80.91,-0.2484,0.0083,0.2568,0.182869,35.476,-424.241883,-424.232556,-424.231612,-424.276154,9
112640,CC1C=C(C)CC1CO,1.1233,88.23,-0.2222,0.0343,0.2566,0.205331,37.654,-388.308746,-388.298802,-388.297858,-388.34327,9
112641,CC1N=C(C)OC1CO,0.6452,76.05,-0.2431,0.0222,0.2652,0.170514,34.815,-440.312443,-440.302938,-440.301994,-440.347167,9
112642,CC1N=C(N)OC1CO,1.841,72.5,-0.2251,0.0513,0.2763,0.160107,34.399,-456.368247,-456.359077,-456.358133,-456.402425,9
112643,CCC1CC(C)=CC1C,0.2017,95.34,-0.2247,0.0338,0.2585,0.228634,38.989,-352.388042,-352.377784,-352.37684,-352.422887,9
112644,CCC1CC(C)=CC1O,2.0091,88.23,-0.2404,0.0167,0.2571,0.205324,37.691,-388.316439,-388.306466,-388.305522,-388.351063,9
112645,CCC1OC(C)=NC1C,1.3415,83.59,-0.2372,0.0318,0.269,0.193472,36.429,-404.390795,-404.380801,-404.379857,-404.426319,9
112646,CCC1OC(N)=NC1C,1.5636,80.07,-0.219,0.0588,0.2778,0.183266,35.878,-420.446672,-420.437138,-420.436194,-420.481073,9
112647,COC1CC(C)=CC1C,1.201,88.99,-0.2282,0.0304,0.2585,0.204633,37.38,-388.30493,-388.294842,-388.293898,-388.339835,9
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112660,CCC1CC(C)C(=O)C1,2.8151,86.18,-0.2334,-0.0116,0.2218,0.205073,36.844,-388.342677,-388.332827,-388.331883,-388.377616,9
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112664,CCC1CC(O)C(=N)O1,1.9496,76.36,-0.2603,0.0167,0.277,0.171538,34.025,-440.313868,-440.304781,-440.303837,-440.347929,9
112665,CCC1CC(O)C(=O)C1,2.8922,78.82,-0.2499,-0.0265,0.2234,0.181934,35.196,-424.26636,-424.257013,-424.256069,-424.300694,9
112666,CCC1CC(O)C(=O)N1,4.0576,76.22,-0.2484,0.0264,0.2748,0.171527,34.459,-440.339664,-440.330457,-440.329513,-440.373875,9
112667,CCC1CC(O)C(=O)O1,3.4302,72.04,-0.2702,0.0042,0.2744,0.158948,33.248,-460.217184,-460.208187,-460.207242,-460.251234,9
112668,CCC1CN(C)C(=O)C1,3.7307,83.98,-0.2326,0.0382,0.2708,0.194816,35.493,-404.409611,-404.399886,-404.398942,-404.44442,9
112669,CCC1CN(C)C(=O)N1,3.9515,80.07,-0.2292,0.061,0.2902,0.183864,34.816,-420.468231,-420.458741,-420.457797,-420.502648,9
112670,CCC1CN(C)C(=O)O1,4.702,76.65,-0.2442,0.0574,0.3017,0.171216,33.661,-440.349466,-440.340031,-440.339087,-440.384202,9
112671,CCC1OC(C)C(=N)O1,1.9666,77.29,-0.2657,0.0242,0.2898,0.170214,34.218,-440.31951,-440.31015,-440.309206,-440.354053,9
112672,CCC1OC(C)C(=O)O1,2.8666,72.45,-0.2672,0.0059,0.2731,0.158017,33.266,-460.220785,-460.211564,-460.21062,-460.255271,9
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112675,CN1CC(CO)CC1=O,4.0903,76.32,-0.2335,0.0385,0.272,0.171428,34.127,-440.330127,-440.320665,-440.319721,-440.36474,9
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112677,CN1CC(CO)OC1=O,4.2191,69.24,-0.2508,0.0515,0.3023,0.148068,32.069,-476.270854,-476.26172,-476.260776,-476.305935,9
112678,COC1CC(=O)C(C)O1,2.3608,71.7,-0.244,-0.0237,0.2204,0.157651,33.426,-460.189622,-460.18042,-460.179476,-460.224006,9
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112682,COC1CC(N)C(=O)O1,3.018,68.26,-0.2391,0.0056,0.2447,0.148467,32.106,-476.258198,-476.249421,-476.248477,-476.291953,9
112683,COC1CC(O)C(=N)O1,3.1883,70.28,-0.268,0.0192,0.2871,0.147352,32.519,-476.236356,-476.227452,-476.226508,-476.270459,9
112684,COC1CC(O)C(=O)C1,3.1028,72.33,-0.2521,-0.0307,0.2213,0.157837,33.665,-460.180187,-460.171032,-460.170088,-460.214507,9
112685,COC1CC(O)C(=O)O1,3.374,65.47,-0.2719,0.0019,0.2738,0.135177,31.566,-496.13677,-496.127997,-496.127053,-496.170793,9
112686,COC1CN(C)C(=O)C1,3.6398,77.22,-0.2346,0.0372,0.2718,0.170736,33.836,-440.323773,-440.314284,-440.31334,-440.358622,9
112687,COC1CN(C)C(=O)O1,4.0654,69.84,-0.2464,0.0568,0.3032,0.147523,31.891,-476.271173,-476.261996,-476.261052,-476.305796,9
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112689,OCC1CC(O)C(=N)O1,1.3257,69.04,-0.2626,0.0076,0.2702,0.148391,32.509,-476.235622,-476.226923,-476.225979,-476.26929,9
112690,OCC1CC(O)C(=O)C1,3.304,71.71,-0.2499,-0.026,0.2239,0.158509,33.884,-460.187578,-460.178459,-460.177515,-460.221781,9
112691,OCC1CC(O)C(=O)N1,3.0789,68.29,-0.2391,0.0199,0.259,0.148681,32.796,-476.259473,-476.250623,-476.249679,-476.29333,9
112692,OCC1CC(O)C(=O)O1,2.1354,64.66,-0.2773,-0.0044,0.2729,0.135847,31.692,-496.138316,-496.12971,-496.128766,-496.172022,9
112693,CC1=CC(CO)CC1O,2.0266,81.77,-0.2352,0.0229,0.258,0.181664,36.476,-424.237611,-424.227736,-424.226792,-424.27261,9
112694,CC1CC(CO)C=C1C,1.9077,88.81,-0.2295,0.0242,0.2537,0.205151,37.764,-388.311927,-388.301823,-388.300878,-388.347038,9
112695,CC1OC(CO)C=C1C,3.0779,81.64,-0.2305,0.0155,0.246,0.181294,35.949,-424.24067,-424.230961,-424.230017,-424.275415,9
112696,CCC1CC(C)C(C)=C1,0.2803,96.53,-0.224,0.0328,0.2569,0.228435,39.073,-352.390271,-352.379918,-352.378974,-352.425466,9
112697,CCC1CC(O)C(C)=C1,1.4244,89.05,-0.2353,0.0221,0.2574,0.205111,37.772,-388.316033,-388.305945,-388.305001,-388.351135,9
112698,CCC1OC(C)C(C)=C1,1.5756,89.44,-0.2246,0.0245,0.2491,0.204187,37.655,-388.317732,-388.307579,-388.306635,-388.352835,9
112699,COC1CC(C)C(C)=C1,1.2111,89.88,-0.2332,0.0254,0.2586,0.204556,37.405,-388.305529,-388.295395,-388.294451,-388.340795,9
112700,COC1CC(O)C(C)=C1,2.2701,81.57,-0.2452,0.0077,0.2529,0.181805,35.636,-424.232403,-424.222815,-424.221871,-424.26689,9
112701,COC1OC(C)C(C)=C1,1.1688,81.97,-0.2458,0.0157,0.2615,0.180706,35.827,-424.240063,-424.230213,-424.229269,-424.274933,9
112702,CC1CC(CO)CC1C,1.189,88.58,-0.2612,0.0772,0.3384,0.229399,38.864,-389.509945,-389.49972,-389.498776,-389.545492,9
112703,CC1CC(CO)CC1O,2.0987,81.38,-0.2551,0.055,0.3102,0.205491,37.894,-425.437249,-425.427126,-425.426182,-425.472493,9
112704,CC1CC(CO)OC1C,2.897,81.51,-0.2435,0.0734,0.3169,0.205741,37.077,-425.441974,-425.432164,-425.431219,-425.476977,9
112705,CC1OC(CO)CC1O,3.6188,74.56,-0.2397,0.0594,0.2991,0.182143,35.813,-461.36802,-461.358486,-461.357542,-461.402403,9
112706,CC1OC(CO)OC1C,2.3525,74.67,-0.2479,0.0762,0.3242,0.181736,35.436,-461.372561,-461.363096,-461.362152,-461.406752,9
112707,CCC1CC(C)C(C)C1,0.163,95.72,-0.2924,0.0774,0.3698,0.252611,40.237,-353.58879,-353.578259,-353.577315,-353.624762,9
112708,CCC1CC(C)C(C)O1,1.4348,89.26,-0.237,0.081,0.3181,0.228447,38.857,-389.519082,-389.508758,-389.507814,-389.554569,9
112709,CCC1CC(C)C(O)C1,1.2866,88.62,-0.2586,0.0678,0.3264,0.22915,39.008,-389.5167,-389.506466,-389.505522,-389.551865,9
112710,CCC1CC(O)C(C)O1,2.5275,82.03,-0.2372,0.0658,0.3029,0.20496,37.53,-425.444516,-425.434508,-425.433564,-425.479439,9
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112717,COC1CC(O)C(O)C1,3.2045,74.24,-0.2463,0.066,0.3123,0.1832,34.673,-461.365111,-461.356114,-461.35517,-461.398986,9
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112719,CC1(C)C(O)CC1CO,0.5339,81.82,-0.2515,0.075,0.3266,0.203339,39.956,-425.413559,-425.402885,-425.401941,-425.448683,9
112720,CC1(O)C(O)CC1CO,1.2291,74.8,-0.2505,0.0739,0.3244,0.179678,38.838,-461.343052,-461.33263,-461.331686,-461.377969,9
112721,CC1CC(CO)C1(C)C,1.2898,88.92,-0.2591,0.076,0.335,0.22691,41.091,-389.487558,-389.476717,-389.475772,-389.522759,9
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112723,CC1OC(CO)C1(C)C,2.7525,81.37,-0.2439,0.0671,0.311,0.203592,39.022,-425.417847,-425.407403,-425.406459,-425.453333,9
112724,CC1OC(CO)C1(C)O,3.6162,74.68,-0.2447,0.0587,0.3034,0.179728,38.07,-461.345108,-461.334828,-461.333884,-461.380407,9
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112728,CCC1CC(O)C1(C)O,1.1992,81.89,-0.2488,0.0742,0.323,0.203116,40.113,-425.423318,-425.41268,-425.411736,-425.458368,9
112729,CCC1OC(C)C1(C)C,1.5553,89.19,-0.2371,0.079,0.3162,0.226302,40.825,-389.496668,-389.485692,-389.484748,-389.532545,9
112730,CCC1OC(C)C1(C)O,2.2695,82.25,-0.2389,0.0676,0.3065,0.202703,39.708,-425.424381,-425.413699,-425.412755,-425.459773,9
112731,COC1CC(C)C1(C)C,0.9595,89.62,-0.242,0.0813,0.3233,0.226439,40.748,-389.485536,-389.474675,-389.473731,-389.520774,9
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112733,COC1CC(O)C1(C)C,1.4664,82.06,-0.2477,0.0733,0.321,0.202882,39.584,-425.411546,-425.400894,-425.39995,-425.446688,9
112734,COC1CC(O)C1(C)O,1.3311,74.96,-0.2394,0.0677,0.307,0.179295,38.447,-461.339401,-461.329025,-461.328081,-461.37428,9
112735,CC1CC(CO)C11CC1,1.6771,85.61,-0.2541,0.072,0.3261,0.204988,37.242,-388.264969,-388.255185,-388.254241,-388.299705,9
112736,CC1CC(CO)C11CO1,2.2021,78.77,-0.2559,0.0724,0.3283,0.180971,35.611,-424.191247,-424.181668,-424.180724,-424.225812,9
112737,CC1OC(CO)C11CC1,2.7084,78.6,-0.2432,0.0658,0.309,0.181434,35.278,-424.194024,-424.184658,-424.183714,-424.228337,9
112738,CC1OC(CO)C11CN1,3.371,75.13,-0.249,0.0585,0.3075,0.170104,34.42,-440.235097,-440.225842,-440.224898,-440.269455,9
112739,CC1OC(CO)C11CO1,2.4913,71.44,-0.2538,0.0611,0.3149,0.157287,33.731,-460.117672,-460.108486,-460.107542,-460.15203,9
112740,CCC1CC(C)C11CC1,0.1357,93.21,-0.2582,0.0863,0.3445,0.228267,38.566,-352.344382,-352.334351,-352.333406,-352.379198,9
112741,CCC1CC(C)C11CO1,1.7504,85.85,-0.2511,0.0743,0.3254,0.204412,36.9,-388.271595,-388.261792,-388.260848,-388.306307,9
112742,CCC1CC(O)C11CC1,1.5571,85.93,-0.251,0.0778,0.3288,0.204885,37.27,-388.271194,-388.261446,-388.260502,-388.305797,9
112743,CCC1CC(O)C11CN1,1.3694,82.52,-0.2331,0.0677,0.3008,0.193582,36.457,-404.312301,-404.302631,-404.301686,-404.346848,9
112744,CCC1CC(O)C11CO1,2.1591,78.99,-0.2518,0.0597,0.3115,0.180823,35.76,-424.195301,-424.185706,-424.184762,-424.229808,9
112745,CCC1OC(C)C11CC1,1.532,86.21,-0.2377,0.0842,0.3219,0.204325,36.983,-388.272345,-388.262525,-388.261581,-388.307108,9
112746,CCC1OC(C)C11CN1,1.7205,82.64,-0.2402,0.0692,0.3093,0.193071,36.089,-404.314014,-404.304336,-404.303392,-404.348694,9
112747,CCC1OC(C)C11CO1,1.6709,78.94,-0.2495,0.0777,0.3272,0.180301,35.374,-424.196734,-424.187135,-424.186191,-424.231415,9
112748,COC1CC(C)C11CC1,1.0571,87.03,-0.2417,0.0834,0.3251,0.204453,36.885,-388.261356,-388.251555,-388.25061,-388.296074,9
112749,COC1CC(C)C11CN1,1.9567,83.38,-0.2388,0.0756,0.3144,0.193297,35.976,-404.304188,-404.294519,-404.293575,-404.338791,9
112750,COC1CC(C)C11CO1,2.1388,79.6,-0.2516,0.068,0.3196,0.180492,35.27,-424.186925,-424.177346,-424.176402,-424.221503,9
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112752,COC1CC(O)C11CN1,3.0977,76.03,-0.2398,0.0659,0.3058,0.169892,34.692,-440.228086,-440.218737,-440.217793,-440.262395,9
112753,COC1CC(O)C11CO1,2.7834,72.24,-0.2476,0.056,0.3036,0.157083,33.98,-460.110152,-460.100898,-460.099954,-460.144415,9
112754,COC1CN(C)C11CC1,1.5888,84.31,-0.197,0.0869,0.2839,0.192344,36.105,-404.2918,-404.282096,-404.281152,-404.326335,9
112755,OCC1CC(O)C11CC1,2.4107,78.76,-0.2521,0.0726,0.3247,0.181526,35.944,-424.190935,-424.181424,-424.18048,-424.225391,9
112756,OCC1CC(O)C11CN1,0.3513,75.16,-0.2377,0.0617,0.2994,0.170341,35.112,-440.232652,-440.223261,-440.222316,-440.267002,9
112757,OCC1CC(O)C11CO1,1.7864,71.92,-0.2559,0.0596,0.3155,0.157373,34.477,-460.115077,-460.105698,-460.104754,-460.149459,9
112758,CCN1CC(O)C1=NC,2.0019,84.32,-0.2075,0.0285,0.236,0.181014,36.927,-420.393142,-420.382593,-420.381649,-420.430048,9
112759,CC1CC(CO)C1C#C,0.6999,84.65,-0.2534,0.0488,0.3022,0.180502,37.393,-387.04458,-387.034489,-387.033544,-387.079665,9
112760,CC1CC(CO)C1C#N,2.7404,79.36,-0.2729,0.0307,0.3036,0.170297,35.251,-403.153855,-403.144119,-403.143174,-403.188828,9
112761,CC1NC(CO)C1C#N,4.4962,76.07,-0.2489,0.0223,0.2711,0.15957,34.112,-419.19772,-419.188322,-419.187378,-419.232542,9
112762,CC1OC(CO)C1C#C,2.3968,77.04,-0.2493,0.0339,0.2832,0.157162,35.277,-422.973498,-422.963896,-422.962952,-423.008393,9
112763,CC1OC(CO)C1C#N,3.2759,72.09,-0.2658,0.0128,0.2786,0.146732,33.275,-439.080244,-439.070949,-439.070005,-439.115169,9
112764,CCC1CC(C)C1C#C,0.6272,91.91,-0.2518,0.0505,0.3023,0.203904,38.672,-351.124623,-351.114324,-351.11338,-351.15982,9
112765,CCC1CC(C)C1C#N,3.9512,86.53,-0.2952,0.0329,0.3281,0.193721,36.531,-367.234114,-367.224166,-367.223222,-367.269221,9
112766,CCC1CC(O)C1C#C,1.5336,84.44,-0.2522,0.0397,0.2919,0.180766,37.098,-387.05225,-387.042424,-387.041479,-387.086894,9
112767,CCC1CC(O)C1C#N,3.6363,79.1,-0.276,0.023,0.2989,0.170456,35.088,-403.160189,-403.150666,-403.149722,-403.194765,9
112768,CCC1CN(C)C1C#N,3.2206,83.41,-0.2333,0.0183,0.2516,0.181881,35.66,-383.265783,-383.255897,-383.254953,-383.300807,9
112769,CCC1OC(C)C1C#C,1.1289,84.73,-0.2478,0.0408,0.2886,0.179949,37.005,-387.052356,-387.042275,-387.04133,-387.087825,9
112770,CCC1OC(C)C1C#N,2.9446,79.61,-0.2646,0.0201,0.2846,0.169685,34.923,-403.160031,-403.150309,-403.149365,-403.195265,9
112771,CCN1CC(C)C1C#N,4.2698,84.33,-0.2359,0.0164,0.2523,0.181855,35.583,-383.269007,-383.259218,-383.258274,-383.303871,9
112772,CCN1CC(N)C1C#N,5.0398,81.01,-0.2364,0.018,0.2544,0.170965,35.184,-399.31131,-399.301639,-399.300695,-399.346104,9
112773,CCN1CC(O)C1C#C,1.5622,82.79,-0.2268,0.0307,0.2575,0.168493,36.386,-403.085665,-403.075779,-403.074834,-403.120663,9
112774,CCN1CC(O)C1C#N,4.538,77.35,-0.2457,0.0105,0.2562,0.158345,34.243,-419.192145,-419.182678,-419.181734,-419.226846,9
112775,CN1CC(CO)C1C#N,2.0854,76.3,-0.2338,0.0157,0.2495,0.158448,34.381,-419.185292,-419.175615,-419.174671,-419.220182,9
112776,CNC1CC(O)C1C#N,3.8978,76.63,-0.226,0.0214,0.2473,0.15933,34.206,-419.194947,-419.185651,-419.184707,-419.229117,9
112777,CNC1CN(C)C1C#N,3.2628,80.53,-0.2296,0.0166,0.2462,0.170749,34.964,-399.303045,-399.293322,-399.292378,-399.337799,9
112778,COC1CC(C)C1C#C,1.1588,85.19,-0.2399,0.0489,0.2888,0.180042,36.994,-387.040578,-387.030555,-387.029611,-387.07546,9
112779,COC1CC(C)C1C#N,4.2116,79.94,-0.2633,0.0298,0.2931,0.169867,34.859,-403.149515,-403.139855,-403.138911,-403.184273,9
112780,COC1CC(O)C1C#C,1.7331,77.7,-0.2487,0.0376,0.2863,0.15679,35.467,-422.967317,-422.957744,-422.9568,-423.001751,9
112781,COC1CC(O)C1C#N,5.0973,73.14,-0.2642,0.0296,0.2938,0.146079,33.654,-439.070331,-439.060858,-439.059914,-439.105238,9
112782,COC1CN(C)C1C#C,1.8775,83.62,-0.2175,0.0372,0.2546,0.167906,36.029,-403.069658,-403.059696,-403.058752,-403.104597,9
112783,COC1CN(C)C1C#N,5.3159,78.17,-0.2357,0.0163,0.252,0.157684,33.999,-419.177194,-419.167559,-419.166615,-419.212028,9
112784,OCC1CC(O)C1C#C,2.3518,77.27,-0.2535,0.0376,0.2911,0.157297,35.854,-422.972104,-422.962464,-422.96152,-423.006655,9
112785,OCC1CC(O)C1C#N,2.8675,72.03,-0.2773,0.0208,0.2981,0.146986,33.828,-439.07988,-439.070555,-439.06961,-439.114347,9
112786,CC1CC(CO)C1C=O,1.9945,79.67,-0.2436,-0.023,0.2206,0.180691,36.16,-424.218508,-424.208488,-424.207544,-424.254086,9
112787,CC1CC(CO)N1C=O,4.831,77.61,-0.2375,0.0246,0.2622,0.169996,34.925,-440.297003,-440.287268,-440.286324,-440.332161,9
112788,CC1OC(CO)C1C=O,2.0802,72.35,-0.2518,-0.0402,0.2116,0.157134,34.218,-460.146137,-460.136479,-460.135535,-460.182198,9
112789,CCC1CC(C)C1C=O,2.9778,86.71,-0.2405,-0.0199,0.2206,0.204105,37.454,-388.298625,-388.288378,-388.287434,-388.334378,9
112790,CCC1CC(C)N1C=O,3.9586,84.57,-0.2391,0.0226,0.2617,0.193264,36.282,-404.376191,-404.366172,-404.365228,-404.411678,9
112791,CCC1CC(O)C1C=O,2.386,78.84,-0.2432,-0.0205,0.2227,0.180193,36.206,-424.222109,-424.212053,-424.211109,-424.258215,9
112792,CCC1CN(C)C1C=O,2.5817,83.64,-0.2115,-0.0294,0.1821,0.191897,36.714,-404.331535,-404.321226,-404.320281,-404.367537,9
112793,CCC1OC(C)C1C=O,2.1571,79.29,-0.2459,-0.0292,0.2167,0.179821,35.808,-424.225959,-424.215901,-424.214957,-424.26198,9
112794,CCN1CC(C)C1C=O,2.7856,84.08,-0.2238,-0.0277,0.196,0.1919,36.577,-404.339236,-404.329005,-404.328061,-404.375281,9
112795,CCN1CC(O)C1C=O,3.5842,77.12,-0.2346,-0.033,0.2016,0.16865,35.142,-440.262275,-440.2525,-440.251556,-440.29756,9
112796,CN1CC(CO)C1C=O,2.3681,76.02,-0.2137,-0.033,0.1806,0.168639,35.216,-440.249978,-440.24007,-440.239125,-440.285584,9
112797,COC1CC(C)C1C=O,3.9459,80.08,-0.2394,-0.0163,0.223,0.180195,35.799,-424.215546,-424.205537,-424.204593,-424.251128,9
112798,COC1CC(O)C1C=O,4.2321,72.89,-0.2369,-0.0238,0.213,0.157202,34.043,-460.139306,-460.129844,-460.1289,-460.174534,9
112799,COC1CN(C)C1C=O,3.6888,77.8,-0.223,-0.024,0.199,0.167985,34.946,-440.250247,-440.240247,-440.239303,-440.285868,9
112800,OCC1CC(O)C1C=O,3.3576,71.88,-0.2523,-0.0407,0.2116,0.157874,34.145,-460.149828,-460.140468,-460.139524,-460.18432,9
112801,CC1CC(CO)C1CO,2.4151,81.62,-0.2578,0.0707,0.3285,0.204636,38.556,-425.402253,-425.391765,-425.39082,-425.437757,9
112802,CC1OC(CO)C1CO,2.7502,74.49,-0.2446,0.0619,0.3065,0.181283,36.542,-461.33461,-461.324521,-461.323577,-461.370179,9
112803,CCC1C(C)CC1CO,1.3034,88.68,-0.2586,0.074,0.3326,0.228145,39.823,-389.480895,-389.470221,-389.469277,-389.516375,9
112804,CCC1C(C)CC1OC,1.1477,89.9,-0.2434,0.0796,0.323,0.227629,39.492,-389.480772,-389.470099,-389.469155,-389.516348,9
112805,CCC1C(C)OC1CO,2.8193,81.36,-0.2433,0.0686,0.312,0.204682,37.844,-425.413522,-425.403218,-425.402274,-425.449153,9
112806,CCC1C(O)CC1CO,0.7815,81.92,-0.2497,0.0694,0.3191,0.204529,38.599,-425.409399,-425.398959,-425.398015,-425.444772,9
112807,CCC1C(O)CC1OC,2.3947,82.59,-0.246,0.0725,0.3185,0.204529,37.757,-425.40771,-425.397555,-425.396611,-425.442804,9
112808,CCC1CC(C)C1CC,0.1008,95.83,-0.2715,0.0757,0.3473,0.251508,41.124,-353.56042,-353.549504,-353.54856,-353.596111,9
112809,CCC1CC(C)C1CO,1.2648,89.26,-0.2592,0.0745,0.3337,0.227923,39.929,-389.483781,-389.473047,-389.472103,-389.519441,9
112810,CCC1CC(C)C1OC,1.0314,90.05,-0.2395,0.0766,0.3161,0.227349,39.56,-389.480628,-389.469835,-389.46889,-389.516655,9
112811,CCC1CC(O)C1CC,1.4114,89.4,-0.2521,0.0722,0.3242,0.227893,39.997,-389.4888,-389.478078,-389.477134,-389.524432,9
112812,CCC1CC(O)C1CO,3.1578,81.76,-0.2452,0.0608,0.306,0.205108,38.225,-425.414535,-425.40429,-425.403346,-425.449721,9
112813,CCC1CC(O)C1OC,1.3063,82.44,-0.2393,0.0688,0.3081,0.204443,37.897,-425.408468,-425.398177,-425.397232,-425.443963,9
112814,CCC1OC(C)C1CC,1.6325,89.09,-0.2372,0.0781,0.3153,0.227393,39.611,-389.491761,-389.480907,-389.479963,-389.528526,9
112815,CCC1OC(C)C1CO,2.0979,82.23,-0.2378,0.0683,0.3061,0.204079,38.286,-425.413062,-425.402489,-425.401545,-425.449223,9
112816,CCC1OC(C)C1OC,2.1811,82.87,-0.2423,0.0757,0.318,0.203539,37.891,-425.409394,-425.398834,-425.39789,-425.445487,9
112817,CCN1CC(O)C1CO,2.5386,79.87,-0.2073,0.061,0.2684,0.193014,37.045,-441.453347,-441.443307,-441.442363,-441.488574,9
112818,COC1C(C)CC1CO,1.2921,82.22,-0.2411,0.0714,0.3125,0.204021,38.26,-425.400315,-425.38971,-425.388766,-425.436157,9
112819,COC1C(C)OC1CO,3.5688,75.2,-0.2452,0.0658,0.311,0.180637,36.224,-461.331013,-461.320872,-461.319928,-461.366738,9
112820,COC1C(O)CC1CO,2.1577,75.21,-0.2407,0.0684,0.3091,0.181017,36.651,-461.328534,-461.318437,-461.317493,-461.363932,9
112821,COC1CC(C)C1CO,2.977,82.33,-0.2456,0.0737,0.3193,0.205048,37.616,-425.40631,-425.396189,-425.395245,-425.441298,9
112822,COC1CC(C)C1OC,1.3908,83.65,-0.2371,0.0754,0.3125,0.203653,37.87,-425.396165,-425.385662,-425.384718,-425.43172,9
112823,COC1CC(O)C1CO,3.4654,74.71,-0.2516,0.0577,0.3094,0.18144,36.283,-461.33048,-461.320641,-461.319697,-461.365325,9
112824,COC1CC(O)C1OC,1.949,76.08,-0.2351,0.0673,0.3024,0.180386,36.245,-461.320379,-461.310395,-461.309451,-461.355255,9
112825,COC1CN(C)C1CO,2.8496,80.17,-0.2162,0.0766,0.2928,0.192698,36.913,-441.439261,-441.428965,-441.428021,-441.475058,9
112826,OCC1CC(O)C1CO,2.4652,74.16,-0.2551,0.0576,0.3126,0.182096,36.542,-461.334081,-461.3243,-461.323356,-461.368747,9
112827,CC1CC(CO)C2CC12,1.1536,84.96,-0.26,0.0795,0.3395,0.206873,35.729,-388.292911,-388.283743,-388.282799,-388.326604,9
112828,CC1CC(CO)C2CN12,2.0192,81.45,-0.2263,0.076,0.3022,0.195138,34.843,-404.331046,-404.322025,-404.321081,-404.364637,9
112829,CC1CC(CO)C2OC12,0.9526,77.91,-0.2554,0.0776,0.3329,0.18272,34.131,-424.220723,-424.211732,-424.210788,-424.254471,9
112830,CC1CC(CO)N2CC12,0.9786,80.85,-0.2306,0.0772,0.3078,0.195656,34.595,-404.331699,-404.322845,-404.321901,-404.364995,9
112831,CC1OC(CO)C2CC12,2.6846,78.09,-0.247,0.0807,0.3277,0.183253,33.868,-424.223089,-424.214359,-424.213415,-424.256374,9
112832,CC1OC(CO)C2NC12,3.7266,74.92,-0.2355,0.068,0.3036,0.17172,33.079,-440.262551,-440.253912,-440.252968,-440.295905,9
112833,CC1OC(CO)C2OC12,2.8484,71.12,-0.2512,0.0803,0.3315,0.158877,32.301,-460.14568,-460.13712,-460.136175,-460.179065,9
112834,CCC1CC(C)C2CC12,0.2407,92.1,-0.2588,0.084,0.3428,0.230295,37.005,-352.37169,-352.362302,-352.361358,-352.405555,9
112835,CCC1CC(C)C2OC12,1.744,85.01,-0.253,0.0877,0.3407,0.20618,35.393,-388.299757,-388.290566,-388.289622,-388.333613,9
112836,CCC1CC(O)C2CC12,1.4367,84.92,-0.2521,0.0758,0.3279,0.206763,35.8,-388.295026,-388.285848,-388.284904,-388.328817,9
112837,CCC1CC(O)C2CN12,2.0268,81.48,-0.228,0.068,0.296,0.194963,34.968,-404.332282,-404.323213,-404.322268,-404.365992,9
112838,CCC1CC(O)C2NC12,2.2981,81.11,-0.2354,0.0719,0.3072,0.19584,34.662,-404.340465,-404.331557,-404.330613,-404.374109,9
112839,CCC1CC(O)C2OC12,1.879,77.37,-0.2509,0.0777,0.3285,0.182904,33.993,-424.223541,-424.214674,-424.21373,-424.25723,9
112840,CCC1OC(C)C2CC12,1.3086,85.69,-0.2462,0.0883,0.3345,0.206153,35.493,-388.300766,-388.291615,-388.290671,-388.334461,9
112841,CCC1OC(C)C2NC12,2.5797,82.56,-0.2358,0.0746,0.3104,0.194596,34.723,-404.340218,-404.33114,-404.330195,-404.37398,9
112842,CCC1OC(C)C2OC12,1.8714,78.69,-0.2517,0.0911,0.3428,0.181798,33.936,-424.223828,-424.214836,-424.213892,-424.257597,9
112843,COC1CC(C)C2CC12,1.1533,85.67,-0.2422,0.0821,0.3243,0.206348,35.371,-388.286827,-388.277637,-388.276693,-388.320687,9
112844,COC1CC(C)C2NC12,1.8096,82.43,-0.2305,0.0761,0.3067,0.194936,34.564,-404.328107,-404.319032,-404.318087,-404.361918,9
112845,COC1CC(C)C2OC12,2.6744,78.54,-0.2476,0.0819,0.3295,0.182122,33.793,-424.212148,-424.203154,-424.20221,-424.245965,9
112846,COC1CC(C)N2CC12,1.8183,82.05,-0.2289,0.082,0.3109,0.19461,34.494,-404.323683,-404.314648,-404.313704,-404.357397,9
112847,COC1CC(O)C2CC12,2.1805,78.58,-0.2424,0.0725,0.3149,0.182852,34.14,-424.209846,-424.200891,-424.199946,-424.243571,9
112848,COC1CC(O)C2NC12,1.8656,74.75,-0.2411,0.0705,0.3116,0.1718,33.048,-440.253544,-440.244844,-440.243899,-440.287128,9
112849,COC1CC(O)C2OC12,2.1391,70.98,-0.2545,0.0739,0.3285,0.158828,32.4,-460.135937,-460.127271,-460.126327,-460.16956,9
112850,COC1OC(C)C2CC12,1.2311,79.07,-0.2545,0.0901,0.3445,0.182434,33.731,-424.220811,-424.211878,-424.210934,-424.254491,9
112851,COC1OC(C)C2NC12,2.4512,75.91,-0.2402,0.0741,0.3143,0.17086,32.941,-440.257319,-440.248487,-440.247543,-440.291038,9
112852,COC1OC(C)C2OC12,2.4205,72.02,-0.256,0.078,0.334,0.158057,32.159,-460.140364,-460.131602,-460.130658,-460.174147,9
112853,OCC1CC(O)C2CC12,1.3706,77.76,-0.252,0.0751,0.3271,0.183397,34.494,-424.216272,-424.207338,-424.206394,-424.249846,9
112854,OCC1CC(O)C2CN12,2.6469,73.34,-0.229,0.0521,0.2811,0.172832,32.436,-440.249147,-440.241,-440.240056,-440.28168,9
112855,OCC1CC(O)C2NC12,3.0814,73.97,-0.2369,0.0711,0.308,0.172336,33.433,-440.261313,-440.252595,-440.251651,-440.294852,9
112856,OCC1CC(O)C2OC12,2.2196,70.27,-0.2517,0.0712,0.323,0.159397,32.748,-460.144316,-460.135645,-460.134701,-460.177899,9
112857,CC1=CC(O)CC1CO,1.8921,81.05,-0.2378,0.0175,0.2553,0.18184,36.462,-424.236773,-424.226954,-424.22601,-424.2716,9
112858,CC1CC(CO)C(C)=C1,1.3037,89.17,-0.2226,0.0352,0.2578,0.205065,37.772,-388.311733,-388.301636,-388.300692,-388.346605,9
112859,CC1OC(CO)C(C)=C1,2.7465,81.59,-0.2311,0.0158,0.247,0.181268,35.954,-424.240604,-424.230881,-424.229937,-424.275373,9
112860,CCC1CC(C)C=C1C,0.3056,96.18,-0.224,0.0339,0.2579,0.228478,39.028,-352.390251,-352.379946,-352.379001,-352.425295,9
112861,CCC1CC(O)C=C1C,2.0636,88.48,-0.235,0.0201,0.2551,0.205121,37.758,-388.315253,-388.305213,-388.304269,-388.350225,9
112862,CCC1OC(C)C=C1C,1.5428,89.29,-0.2247,0.0243,0.249,0.204162,37.664,-388.317689,-388.307534,-388.30659,-388.352802,9
112863,COC1CC(C)C=C1C,1.1241,89.91,-0.2309,0.0275,0.2584,0.204515,37.481,-388.30492,-388.294751,-388.293807,-388.340116,9
112864,COC1CC(O)C=C1C,2.9281,81.32,-0.2405,0.0089,0.2494,0.181572,35.798,-424.229178,-424.219391,-424.218447,-424.26478,9
112865,COC1OC(C)C=C1C,0.8161,82.1,-0.2427,0.0175,0.2602,0.180649,35.852,-424.241023,-424.23114,-424.230196,-424.275939,9
112866,CC1CC(=O)C(CO)O1,3.2667,71.45,-0.2495,-0.0324,0.2171,0.15807,33.628,-460.185313,-460.176169,-460.175225,-460.219887,9
112867,CC1CC(CO)C(=N)O1,4.198,76.88,-0.2504,0.0189,0.2692,0.172049,33.393,-440.319298,-440.310499,-440.309555,-440.352934,9
112868,CC1CC(CO)C(=O)C1,3.8604,78.8,-0.247,-0.0278,0.2193,0.182566,34.73,-424.268167,-424.259024,-424.258079,-424.302154,9
112869,CC1CC(CO)C(=O)N1,5.1868,76.06,-0.2497,0.0229,0.2727,0.172431,33.723,-440.342438,-440.333546,-440.332602,-440.376123,9
112870,CC1CC(CO)C(=O)O1,4.6905,71.81,-0.2635,0.0028,0.2664,0.159802,32.589,-460.219616,-460.210903,-460.209959,-460.253235,9
112871,CC1OC(CO)C(=N)O1,3.2131,69.91,-0.2696,0.0168,0.2864,0.147154,32.652,-476.240476,-476.231539,-476.230595,-476.274631,9
112872,CC1OC(CO)C(=O)O1,1.7468,64.44,-0.2679,-0.0005,0.2674,0.135073,31.542,-496.141454,-496.132735,-496.131791,-496.175348,9
112873,CCC1CC(C)CC1=O,2.7279,86.24,-0.2317,-0.0128,0.2189,0.205194,36.79,-388.342219,-388.332438,-388.331494,-388.377042,9
112874,CCC1CC(C)NC1=O,3.6963,82.69,-0.234,0.0366,0.2706,0.19508,35.852,-404.412585,-404.40297,-404.402026,-404.44744,9
112875,CCC1CC(C)OC1=N,3.0549,83.42,-0.2519,0.0318,0.2837,0.194669,35.575,-404.38772,-404.378173,-404.377229,-404.422446,9
112876,CCC1CC(C)OC1=O,4.1655,78.35,-0.2576,0.0162,0.2738,0.18257,34.588,-424.290578,-424.281172,-424.280227,-424.325358,9
112877,CCC1CC(O)CC1=O,2.1362,78.94,-0.2351,-0.0177,0.2174,0.181678,35.587,-424.265079,-424.255564,-424.25462,-424.299707,9
112878,CCC1CN(C)CC1=O,2.195,81.92,-0.2065,-0.019,0.1875,0.193657,35.794,-404.365769,-404.356052,-404.355108,-404.400959,9
112879,CCC1OC(C)CC1=O,1.8442,78.79,-0.2434,-0.0242,0.2192,0.181094,35.274,-424.263706,-424.254153,-424.253209,-424.298603,9
112880,CCC1OC(C)OC1=N,1.9578,77.26,-0.2661,0.0245,0.2906,0.170208,34.202,-440.319731,-440.310402,-440.309458,-440.354213,9
112881,CCC1OC(C)OC1=O,2.9743,72.32,-0.2675,0.0064,0.2739,0.158039,33.222,-460.220938,-460.211765,-460.21082,-460.255355,9
112882,CCN1CC(C)CC1=O,3.6519,83.69,-0.231,0.0387,0.2697,0.194837,35.501,-404.411775,-404.40212,-404.401176,-404.446776,9
112883,CCN1CC(C)NC1=O,3.8298,80.16,-0.228,0.0655,0.2935,0.183739,34.891,-420.470802,-420.461292,-420.460348,-420.505643,9
112884,CCN1CC(C)OC1=O,4.7731,76.0,-0.2416,0.0594,0.301,0.171189,33.699,-440.350935,-440.341544,-440.340599,-440.38598,9
112885,CCN1CC(O)CC1=O,3.2125,76.44,-0.2348,0.0365,0.2713,0.171253,34.153,-440.334725,-440.325354,-440.32441,-440.369621,9
112886,CN1CC(CO)C(=O)C1,2.8098,74.65,-0.2186,-0.0328,0.1858,0.171032,33.753,-440.291215,-440.28217,-440.281226,-440.325272,9
112887,CNC1CC(C)OC1=O,4.4259,75.4,-0.2332,0.0123,0.2455,0.171585,33.749,-440.325859,-440.316751,-440.315807,-440.359763,9
112888,COC1CC(C)CC1=O,2.4541,79.74,-0.2219,-0.0213,0.2006,0.181225,35.236,-424.253483,-424.243912,-424.242968,-424.288183,9
112889,COC1CC(C)NC1=O,2.8228,76.23,-0.2271,0.0233,0.2504,0.17129,34.179,-440.326857,-440.317599,-440.316655,-440.360982,9
112890,COC1CC(C)OC1=N,2.0647,77.03,-0.2512,0.0185,0.2697,0.170964,33.868,-440.30317,-440.294019,-440.293075,-440.337115,9
112891,COC1CC(C)OC1=O,3.3579,71.96,-0.247,0.0028,0.2498,0.158745,32.959,-460.203851,-460.194799,-460.193854,-460.237843,9
112892,COC1CC(O)CC1=O,2.4982,72.51,-0.2264,-0.0264,0.2001,0.157638,34.052,-460.175839,-460.166523,-460.165579,-460.210372,9
112893,COC1CN(C)CC1=O,1.33,75.53,-0.2062,-0.0303,0.1759,0.169831,34.179,-440.278971,-440.26956,-440.268616,-440.313531,9
112894,COC1OC(C)CC1=O,2.5142,71.78,-0.246,-0.0307,0.2153,0.157549,33.483,-460.182558,-460.173262,-460.172318,-460.21745,9
112895,OCC1CC(O)CC1=O,3.5954,71.6,-0.249,-0.0323,0.2167,0.158996,33.56,-460.190805,-460.181915,-460.180971,-460.224607,9
112896,CC1CC(C)C(CO)C1,1.2232,88.66,-0.2611,0.0777,0.3388,0.229292,38.97,-389.509941,-389.499693,-389.498749,-389.545297,9
112897,CC1CC(C)C(CO)O1,2.9256,81.52,-0.242,0.0762,0.3183,0.205841,37.02,-425.442374,-425.432628,-425.431684,-425.476918,9
112898,CC1CC(CO)C(C)O1,1.8974,82.12,-0.2381,0.0746,0.3128,0.205126,37.537,-425.438758,-425.428692,-425.427748,-425.473894,9
112899,CC1CC(O)C(CO)C1,3.3008,81.4,-0.2438,0.058,0.3017,0.206462,37.217,-425.441352,-425.431621,-425.430677,-425.476274,9
112900,CC1CC(O)C(CO)O1,3.8536,74.52,-0.2432,0.0601,0.3033,0.182103,35.883,-461.366209,-461.356644,-461.355699,-461.400753,9
112901,CC1CC(O)CC1CO,3.1931,80.38,-0.2442,0.0645,0.3086,0.20697,36.843,-425.436388,-425.426941,-425.425996,-425.470205,9
112902,CC1OC(C)C(CO)O1,1.9077,74.8,-0.2502,0.0801,0.3303,0.181622,35.569,-461.373331,-461.363747,-461.362803,-461.407938,9
112903,CCC1CC(C)CC1C,0.1686,95.75,-0.2927,0.0774,0.3701,0.25262,40.256,-353.588461,-353.577917,-353.576973,-353.624409,9
112904,CCC1CC(C)CC1O,1.2964,88.39,-0.2594,0.066,0.3254,0.229268,38.887,-389.516543,-389.506307,-389.505363,-389.551991,9
112905,CCC1CC(C)OC1C,1.4522,89.07,-0.2368,0.0814,0.3182,0.228608,38.78,-389.517915,-389.50765,-389.506706,-389.553192,9
112906,CCC1CC(O)CC1C,1.4457,88.5,-0.2561,0.0744,0.3305,0.229277,39.003,-389.512059,-389.501867,-389.500923,-389.54728,9
112907,CCC1CC(O)CC1O,2.432,81.09,-0.2468,0.0616,0.3084,0.206618,36.756,-425.445494,-425.436053,-425.435108,-425.479679,9
112908,CCC1OC(C)CC1C,1.4699,89.17,-0.2372,0.0826,0.3199,0.228507,38.849,-389.518887,-389.508586,-389.507641,-389.554287,9
112909,CCC1OC(C)CC1O,2.5475,82.11,-0.2372,0.0658,0.303,0.204961,37.505,-425.444002,-425.434007,-425.433063,-425.478924,9
112910,CCC1OC(C)OC1C,0.9904,82.35,-0.2487,0.0906,0.3393,0.204495,37.264,-425.450784,-425.440741,-425.439797,-425.485884,9
112911,COC1CC(C)CC1C,1.0299,89.31,-0.2447,0.0773,0.3219,0.228663,38.645,-389.507907,-389.497594,-389.49665,-389.543477,9
112912,COC1CC(C)CC1O,1.4554,82.12,-0.2432,0.0717,0.315,0.205733,37.03,-425.434214,-425.424399,-425.423455,-425.4694,9
112913,COC1CC(C)OC1C,2.1162,82.92,-0.2411,0.0819,0.3229,0.204564,37.102,-425.434537,-425.424482,-425.423538,-425.469828,9
112914,COC1CC(O)CC1C,2.2954,82.15,-0.2429,0.074,0.3169,0.205078,37.469,-425.431048,-425.420978,-425.420034,-425.466467,9
112915,COC1CC(O)CC1O,3.1247,74.73,-0.2408,0.0607,0.3015,0.182444,35.277,-461.356721,-461.347433,-461.346489,-461.391023,9
112916,COC1OC(C)CC1C,0.5591,82.14,-0.2523,0.0863,0.3386,0.204965,37.035,-425.446457,-425.436421,-425.435477,-425.481536,9
112917,COC1OC(C)CC1O,1.3991,74.76,-0.2553,0.0855,0.3408,0.181897,35.485,-461.372214,-461.36264,-461.361695,-461.406802,9
112918,OCC1CC(O)CC1O,1.45,73.93,-0.2484,0.0614,0.3097,0.183296,35.426,-461.367067,-461.357868,-461.356924,-461.401104,9
112919,CC1CC(CO)N=CO1,3.2985,76.89,-0.2475,0.0157,0.2631,0.172082,33.214,-440.306623,-440.297835,-440.296891,-440.340168,9
112920,CC1CC=CC(CO)C1,1.3662,88.08,-0.233,0.0319,0.2649,0.206508,36.431,-388.310842,-388.301333,-388.300389,-388.344946,9
112921,CC1CC=CC(CO)O1,2.2662,80.64,-0.2465,0.0194,0.266,0.182676,34.6,-424.236828,-424.227771,-424.226827,-424.270577,9
112922,CCC1CC(C)CC=C1,0.2127,95.48,-0.2343,0.0299,0.2643,0.229831,37.767,-352.388711,-352.378925,-352.377981,-352.423191,9
112923,CCC1CC(C)OC=N1,2.1581,84.36,-0.2441,0.0267,0.2708,0.19478,35.121,-404.381537,-404.372207,-404.371263,-404.415669,9
112924,CCC1CC(O)CC=C1,1.1914,88.18,-0.2396,0.0249,0.2645,0.206414,36.539,-388.313202,-388.303681,-388.302737,-388.347474,9
112925,CCC1OC(C)CC=C1,0.9549,88.6,-0.2409,0.0243,0.2652,0.205544,36.384,-388.31424,-388.304696,-388.303752,-388.348482,9
112926,COC1CC(C)CC=C1,1.0467,88.84,-0.2384,0.0235,0.262,0.205893,36.15,-388.303283,-388.293718,-388.292774,-388.337675,9
112927,COC1CC(O)CC=C1,2.2544,81.61,-0.2437,0.0179,0.2616,0.182472,34.905,-424.227088,-424.217799,-424.216855,-424.261263,9
112928,COC1OC(C)CC=C1,1.4951,81.57,-0.249,0.0162,0.2652,0.181821,34.602,-424.232662,-424.223392,-424.222448,-424.266736,9
112929,OCC1CC(O)CC=C1,0.5852,80.82,-0.2384,0.0268,0.2652,0.183057,35.221,-424.235443,-424.226192,-424.225248,-424.269345,9
112930,CC#CC1CC(CO)C1,1.4063,89.65,-0.2365,0.0553,0.2918,0.180881,36.793,-387.054098,-387.043596,-387.042652,-387.091982,9
112931,CC#CC1CC(CO)O1,2.8304,81.01,-0.2461,0.0225,0.2686,0.157606,34.631,-422.979344,-422.969395,-422.968451,-423.01647,9
112932,CCC1CC(C1)C#CC,0.1583,97.11,-0.2358,0.0578,0.2937,0.204339,38.056,-351.132263,-351.121539,-351.120594,-351.170058,9
112933,CCC1CC(O1)C#CC,1.6315,89.63,-0.2411,0.0332,0.2743,0.180291,36.425,-387.057235,-387.046692,-387.045748,-387.095532,9
112934,COC1CC(C1)C#CC,1.1306,89.21,-0.2357,0.057,0.2928,0.180417,36.382,-387.048628,-387.038163,-387.037219,-387.08661,9
112935,CC(=O)C1CC(CO)C1,2.642,79.66,-0.242,-0.0136,0.2284,0.180661,36.173,-424.234277,-424.224145,-424.223201,-424.270792,9
112936,CC(=O)C1CC(CO)O1,1.5144,71.66,-0.2419,-0.0243,0.2177,0.156796,34.35,-460.159422,-460.149663,-460.148719,-460.196106,9
112937,CC(=O)N1CC(C1)CO,4.7101,77.87,-0.2319,0.0359,0.2677,0.169325,35.203,-440.297802,-440.287516,-440.286572,-440.334861,9
112938,CCC1CC(C1)C(C)=O,2.4968,86.83,-0.2388,-0.0079,0.2309,0.203987,37.438,-388.312525,-388.302196,-388.301252,-388.348731,9
112939,CCC1CC(C1)C(N)=O,3.2686,83.34,-0.2403,0.0331,0.2734,0.193637,37.15,-404.384054,-404.3737,-404.372756,-404.421088,9
112940,CCC1CC([NH2+]1)C([O-])=O,5.5844,75.66,-0.2449,0.0187,0.2636,0.171448,33.548,-440.310292,-440.301134,-440.30019,-440.345043,9
112941,CCC1CC(O1)C(C)=O,1.8584,79.49,-0.2326,-0.0157,0.2169,0.17968,36.005,-424.23835,-424.228107,-424.227163,-424.275483,9
112942,CCC1CC(O1)C(N)=O,3.0,75.73,-0.2332,0.0316,0.2648,0.170319,35.137,-440.313931,-440.304229,-440.303285,-440.349492,9
112943,CCC1CN(C1)C(=O)C,4.0769,85.01,-0.231,0.0368,0.2677,0.192779,36.498,-404.377794,-404.367277,-404.366333,-404.415185,9
112944,CCC1CN(C1)C(=O)N,3.8035,80.79,-0.2316,0.0571,0.2887,0.182964,35.699,-420.439923,-420.430115,-420.429171,-420.475303,9
112945,CC[NH+]1CC(C1)C([O-])=O,11.8299,76.25,-0.1751,0.0008,0.1759,0.17188,33.315,-440.254682,-440.245537,-440.244593,-440.289984,9
112946,C[NH2+]C1CC(C1)C([O-])=O,16.9223,79.14,-0.1481,-0.0233,0.1248,0.171614,33.827,-440.225672,-440.216341,-440.215397,-440.260789,9
112947,COC1CC(C1)C(C)=O,1.728,80.13,-0.2432,-0.0117,0.2316,0.180106,35.811,-424.228984,-424.2189,-424.217956,-424.265118,9
112948,COC1CC(C1)C(N)=O,3.0327,76.75,-0.2417,0.0307,0.2725,0.169833,35.511,-440.300945,-440.290866,-440.289922,-440.337476,9
112949,CC(=O)N1CC(C1)OC,3.6385,78.48,-0.2342,0.0328,0.267,0.168857,34.876,-440.291867,-440.281686,-440.280742,-440.328487,9
112950,COC1CN(C1)C(=O)N,3.0273,74.31,-0.2338,0.0541,0.2878,0.158989,34.075,-456.354068,-456.344514,-456.34357,-456.389273,9
112951,NC(=O)C1CC(CO)C1,4.5592,75.46,-0.2459,0.0249,0.2708,0.17056,35.804,-440.305221,-440.295205,-440.294261,-440.341813,9
112952,NC(=O)C1CC(CO)O1,1.3404,67.95,-0.2423,0.0223,0.2645,0.147141,33.705,-476.234436,-476.22511,-476.224165,-476.2697,9
112953,C1C(CN1C(=O)N)CO,4.7603,73.6,-0.2328,0.0553,0.288,0.159488,34.415,-456.360064,-456.350474,-456.34953,-456.395288,9
112954,[NH3+]CC1CC(C1)C([O-])=O,18.7103,79.92,-0.1367,-0.0458,0.0909,0.17197,33.735,-440.209902,-440.200592,-440.199648,-440.245407,9
112955,NCC1CC([NH2+]1)C([O-])=O,6.5706,72.23,-0.2418,0.0208,0.2626,0.161041,32.743,-456.35385,-456.344919,-456.343975,-456.388268,9
112956,[NH3+]CC1CC(O1)C([O-])=O,6.4666,69.19,-0.2603,0.0138,0.2741,0.146486,33.959,-476.207233,-476.197675,-476.196731,-476.243596,9
112957,OCC1CC([NH2+]1)C([O-])=O,5.1775,67.92,-0.2459,0.0156,0.2615,0.148075,32.171,-476.232022,-476.223138,-476.222193,-476.266618,9
112958,CC(C)C1CC(CO)C1,1.2764,89.89,-0.2608,0.0775,0.3383,0.227602,39.904,-389.486904,-389.476167,-389.475223,-389.522951,9
112959,CC(C)C1CC(CO)O1,2.547,81.79,-0.2457,0.0673,0.313,0.20455,37.783,-425.415704,-425.405491,-425.404547,-425.451362,9
112960,CC(O)C1CC(CO)C1,1.82,82.69,-0.2549,0.0738,0.3287,0.204026,38.764,-425.412104,-425.401558,-425.400613,-425.448139,9
112961,CC(O)C1CC(CO)O1,2.1137,74.84,-0.2562,0.0555,0.3117,0.181326,36.306,-461.345457,-461.335652,-461.334707,-461.380605,9
112962,CCC1CC(C1)C(C)C,0.0513,96.74,-0.2759,0.0858,0.3617,0.250999,41.185,-353.565029,-353.55406,-353.553116,-353.601199,9
112963,CCC1CC(C1)C(C)O,1.3759,89.27,-0.2597,0.0653,0.3251,0.227631,39.909,-389.490632,-389.479969,-389.479025,-389.526468,9
112964,CCC1CC(O1)C(C)C,1.4416,89.32,-0.2391,0.0798,0.3189,0.22743,39.436,-389.494078,-389.483389,-389.482445,-389.530252,9
112965,CCC1CC(O1)C(C)O,1.5641,82.28,-0.2486,0.0729,0.3215,0.204346,37.818,-425.424102,-425.413881,-425.412937,-425.459709,9
112966,COC1CC(C1)C(C)C,0.99,90.36,-0.2427,0.0854,0.3281,0.226983,39.597,-389.48084,-389.470118,-389.469174,-389.516835,9
112967,COC1CC(C1)C(C)O,2.0942,83.07,-0.2364,0.0666,0.3031,0.203707,38.297,-425.407656,-425.397223,-425.396279,-425.443261,9
112968,CCC1CC(C1)C1CC1,0.1217,94.06,-0.2629,0.0859,0.3488,0.22908,37.398,-352.340203,-352.330347,-352.329403,-352.375548,9
112969,CCC1CC(C1)C1CO1,1.6552,86.13,-0.2625,0.0855,0.3479,0.205493,35.439,-388.263416,-388.253928,-388.252984,-388.298288,9
112970,CCC1CC(C1)N1CC1,0.9759,91.08,-0.2286,0.0815,0.31,0.217298,36.377,-368.375968,-368.366335,-368.365391,-368.411006,9
112971,CCC1CC(O1)C1CC1,1.501,87.29,-0.2386,0.0884,0.327,0.20537,35.722,-388.270273,-388.260659,-388.259714,-388.305663,9
112972,CCC1CC(O1)C1CN1,2.1061,82.35,-0.2394,0.0733,0.3128,0.194522,34.501,-404.311896,-404.30253,-404.301585,-404.346968,9
112973,CCC1CC(O1)C1CO1,1.5132,78.94,-0.2447,0.0775,0.3221,0.18174,33.713,-424.192776,-424.183589,-424.182645,-424.227496,9
112974,COC1CC(C1)C1CC1,1.0416,87.3,-0.2429,0.0808,0.3237,0.20528,35.728,-388.256477,-388.2469,-388.245956,-388.291561,9
112975,COC1CC(C1)C1CO1,1.4455,79.27,-0.2435,0.0838,0.3273,0.181614,33.807,-424.179753,-424.170545,-424.1696,-424.214415,9
112976,COC1CC(C1)N1CC1,1.2056,84.47,-0.2293,0.0798,0.3091,0.193447,34.701,-404.29284,-404.283479,-404.282535,-404.327628,9
112977,COC1CN(C1)C1CC1,1.5658,85.21,-0.21,0.0851,0.2951,0.193231,34.825,-404.292422,-404.282971,-404.282027,-404.327339,9
112978,OCC1CC(C1)C1CC1,1.2649,86.84,-0.2609,0.0775,0.3385,0.205635,36.142,-388.261154,-388.251515,-388.25057,-388.296335,9
112979,OCC1CC(C1)C1CO1,2.8607,78.95,-0.2631,0.0745,0.3375,0.182081,34.149,-424.184162,-424.174903,-424.173959,-424.218824,9
112980,OCC1CC(C1)N1CC1,2.1441,83.94,-0.229,0.0766,0.3056,0.193875,35.094,-404.296769,-404.287355,-404.28641,-404.331658,9
112981,OCC1CC(O1)C1CC1,2.7651,79.82,-0.2452,0.0728,0.318,0.182579,33.933,-424.192612,-424.1835,-424.182556,-424.227436,9
112982,OCC1CC(O1)C1CN1,1.9623,75.01,-0.2457,0.06,0.3058,0.171645,32.786,-440.233585,-440.224705,-440.223761,-440.268021,9
112983,OCC1CC(O1)C1CO1,2.6803,71.6,-0.2507,0.061,0.3117,0.158758,32.03,-460.1143,-460.105516,-460.104572,-460.14889,9
112984,CCC1CN(C=N)C1=O,5.0072,81.3,-0.2463,-0.02,0.2263,0.159059,33.309,-419.234957,-419.225552,-419.224608,-419.269818,9
112985,CCC1CN(C=O)C1=N,4.4173,79.88,-0.2543,-0.0259,0.2285,0.159215,33.11,-419.236238,-419.226974,-419.226029,-419.270821,9
112986,CCC1CN(C=O)C1=O,5.6193,75.91,-0.2541,-0.0373,0.2168,0.146644,32.38,-439.133528,-439.124291,-439.123347,-439.168253,9
112987,CCC1OC(C=O)C1=O,1.5626,71.25,-0.2581,-0.0558,0.2023,0.13257,32.166,-458.967729,-458.95847,-458.957526,-459.002807,9
112988,CCN1CC(C=O)C1=O,3.2038,75.71,-0.2489,-0.0332,0.2157,0.146273,32.525,-439.119788,-439.110371,-439.109426,-439.155322,9
112989,C[NH2+]C1C[C-](C=O)C1=O,12.507,82.55,-0.1748,-0.0149,0.1599,0.147881,32.352,-439.037302,-439.02829,-439.027346,-439.071617,9
112990,CNC1CN(C=O)C1=N,4.7779,76.83,-0.234,-0.0275,0.2064,0.147997,32.344,-435.26911,-435.25999,-435.259046,-435.303523,9
112991,COC1CN(C=N)C1=O,4.1697,74.7,-0.2383,-0.0281,0.2102,0.135026,31.748,-455.144673,-455.135455,-455.13451,-455.179484,9
112992,COC1CN(C=O)C1=N,3.5991,73.29,-0.2494,-0.0332,0.2162,0.135177,31.55,-455.14692,-455.137852,-455.136908,-455.181416,9
112993,COC1CN(C=O)C1=O,4.8937,69.37,-0.2476,-0.0455,0.202,0.122575,30.839,-475.042803,-475.033743,-475.032799,-475.077494,9
112994,OCC1CN(C=N)C1=O,5.2879,73.85,-0.2574,-0.0299,0.2274,0.13615,31.523,-455.157162,-455.148254,-455.14731,-455.1915,9
112995,OCC1CN(C=O)C1=N,4.2131,72.61,-0.2636,-0.0362,0.2273,0.136374,31.216,-455.15969,-455.150967,-455.150023,-455.193695,9
112996,OCC1CN(C=O)C1=O,5.0543,68.59,-0.2639,-0.0472,0.2167,0.123648,30.662,-475.055075,-475.046301,-475.045357,-475.089327,9
112997,CC1C(CO)CC1C=O,2.8326,79.18,-0.244,-0.022,0.222,0.180657,36.131,-424.217431,-424.207412,-424.206468,-424.253068,9
112998,CC1C(CO)CN1C=O,5.0218,77.84,-0.2377,0.0261,0.2639,0.169836,34.972,-440.290849,-440.280915,-440.279971,-440.326693,9
112999,CC1C(CO)OC1C=O,4.1859,71.46,-0.2495,-0.0384,0.2111,0.15737,33.932,-460.144482,-460.135026,-460.134082,-460.179278,9
113000,CCC1CC(C=O)C1C,3.0126,86.3,-0.243,-0.0208,0.2223,0.204057,37.427,-388.297109,-388.286851,-388.285907,-388.332979,9
113001,CCC1CC(C=O)C1O,2.991,78.58,-0.2504,-0.0377,0.2127,0.18147,35.274,-424.229818,-424.220267,-424.219322,-424.264453,9
113002,CCC1CN(C=O)C1C,4.4259,85.02,-0.237,0.0276,0.2647,0.193223,36.278,-404.371161,-404.360994,-404.360049,-404.407155,9
113003,CCC1NC(C=O)C1O,4.1283,76.43,-0.2308,-0.0218,0.209,0.169071,35.556,-440.266751,-440.256818,-440.255874,-440.302308,9
113004,CCC1OC(C=O)C1C,3.3158,78.92,-0.2421,-0.0307,0.2115,0.180221,35.627,-424.222845,-424.212926,-424.211982,-424.25813,9
113005,CCC1OC(C=O)C1O,1.4652,71.87,-0.2538,-0.0454,0.2084,0.156581,34.207,-460.152118,-460.142563,-460.141619,-460.187446,9
113006,CN1C(CO)CC1C=O,1.4153,76.93,-0.2337,-0.0319,0.2018,0.168979,35.111,-440.262428,-440.252543,-440.251599,-440.298238,9
113007,COC1CC(C=O)C1C,3.7292,79.91,-0.2394,-0.0162,0.2232,0.180291,35.746,-424.21563,-424.205679,-424.204735,-424.250889,9
113008,COC1CC(C=O)C1O,3.5149,72.96,-0.2397,-0.0168,0.2229,0.156489,34.566,-460.137079,-460.12733,-460.126386,-460.172305,9
113009,COC1CN(C=O)C1C,4.1254,78.74,-0.2399,0.0248,0.2647,0.169226,34.646,-440.286952,-440.276994,-440.27605,-440.322917,9
113010,OCC1CC(C=O)C1O,1.9762,71.44,-0.2545,-0.0394,0.2151,0.158101,33.966,-460.150413,-460.141091,-460.140147,-460.184915,9
113011,OCC1NC(C=O)C1O,1.9896,68.96,-0.2489,-0.0396,0.2093,0.146331,33.684,-476.18681,-476.177371,-476.176426,-476.222363,9
113012,OCC1OC(C=O)C1O,4.8051,64.6,-0.2495,-0.0337,0.2158,0.133622,32.746,-496.069046,-496.0598,-496.058856,-496.103713,9
113013,CCC1CC(C=O)C=C1,3.1114,86.29,-0.2414,-0.0251,0.2162,0.181927,34.282,-387.118208,-387.108824,-387.10788,-387.153456,9
113014,CCC1CN(C=O)C=C1,3.9692,85.67,-0.2109,-0.0035,0.2074,0.171638,33.117,-403.190494,-403.181401,-403.180457,-403.225279,9
113015,CCC1CN(C=O)C=N1,3.5653,80.84,-0.2439,-0.0228,0.2211,0.160088,32.05,-419.253152,-419.244171,-419.243227,-419.2878,9
113016,CCC1OC(C=O)C=C1,2.9747,78.14,-0.2335,-0.0306,0.2029,0.157587,32.721,-423.039909,-423.030894,-423.029949,-423.074367,9
113017,COC1CC(C=O)C=C1,3.5888,78.85,-0.2394,-0.0293,0.2101,0.158267,32.517,-423.033174,-423.024135,-423.023191,-423.06787,9
113018,COC1CN(C=O)C=C1,3.8034,79.41,-0.2218,-0.0121,0.2098,0.147616,31.491,-439.105877,-439.097051,-439.096107,-439.140237,9
113019,COC1OC(C=O)C=C1,2.7885,71.45,-0.2451,-0.0382,0.2069,0.133994,31.088,-458.963812,-458.95502,-458.954075,-458.998263,9
113020,OCC1CC(C=O)C=C1,3.2894,78.9,-0.2419,-0.0257,0.2162,0.1585,32.978,-423.03971,-423.030552,-423.029608,-423.074779,9
113021,OCC1CN(C=O)C=C1,2.2602,78.02,-0.217,-0.0122,0.2047,0.148322,31.769,-439.11162,-439.102817,-439.101873,-439.146076,9
113022,OCC1CN(C=O)C=N1,2.6334,73.29,-0.2511,-0.0327,0.2185,0.137186,30.286,-455.176272,-455.167785,-455.166841,-455.210316,9
113023,OCC1OC(C=O)C=C1,4.255,70.45,-0.2396,-0.0395,0.2001,0.134818,30.964,-458.962986,-458.954479,-458.953534,-458.996906,9
113024,CCC1CC(C=C1)C#C,0.9021,91.12,-0.2434,0.0157,0.2591,0.181993,35.481,-349.937984,-349.928601,-349.927657,-349.972492,9
113025,CCC1CC(C=C1)C#N,4.2638,85.29,-0.2641,-0.0022,0.2619,0.171852,33.319,-366.047162,-366.03816,-366.037216,-366.081551,9
113026,CCC1NC(C=C1)C#N,3.4969,82.24,-0.2403,-0.006,0.2343,0.160096,32.944,-382.08712,-382.078186,-382.077242,-382.121333,9
113027,CCC1OC(C=C1)C#C,1.5822,84.0,-0.2449,0.0073,0.2522,0.157492,34.066,-385.85985,-385.850668,-385.849724,-385.89431,9
113028,CCC1OC(C=C1)C#N,4.5567,78.55,-0.2655,-0.0127,0.2528,0.14722,32.015,-401.966687,-401.957867,-401.956922,-402.000918,9
113029,CCN1CC(N=C1)C#N,6.24,78.63,-0.2267,0.007,0.2337,0.148743,31.585,-398.150676,-398.141696,-398.140752,-398.185795,9
113030,COC1CC(C=C1)C#C,1.2391,84.6,-0.2486,0.0046,0.2532,0.158022,33.803,-385.853172,-385.844032,-385.843088,-385.887572,9
113031,COC1CC(C=C1)C#N,3.7849,78.74,-0.2643,-0.0085,0.2557,0.147846,31.697,-401.961188,-401.952387,-401.951442,-401.995603,9
113032,COC1OC(C=C1)C#C,0.7776,77.0,-0.2631,-0.0001,0.263,0.133971,32.207,-421.780965,-421.772118,-421.771174,-421.815034,9
113033,COC1OC(C=C1)C#N,3.7587,71.68,-0.2832,-0.0194,0.2638,0.123661,30.178,-437.886971,-437.87847,-437.877526,-437.920894,9
113034,OCC1CC(C=C1)C#C,1.8813,83.47,-0.2441,0.0174,0.2615,0.158521,34.194,-385.85949,-385.850321,-385.849377,-385.893903,9
113035,OCC1CC(C=C1)C#N,5.1695,78.06,-0.2638,-0.0011,0.2627,0.148417,32.011,-401.968489,-401.95972,-401.958776,-402.002657,9
113036,OCC1NC(C=C1)C#N,1.6039,74.45,-0.2544,-0.0118,0.2425,0.137302,30.946,-418.011029,-418.002657,-418.001713,-418.044559,9
113037,OCC1OC(C=C1)C#C,2.5211,76.45,-0.2476,-0.0017,0.2459,0.134616,32.346,-421.782144,-421.773432,-421.772488,-421.816096,9
113038,OCC1OC(C=C1)C#N,4.0349,71.08,-0.2651,-0.0216,0.2435,0.124239,30.368,-437.888008,-437.879628,-437.878684,-437.921776,9
113039,CCC1CC(CC#C)C1,0.789,92.52,-0.2554,0.0564,0.3118,0.204256,37.935,-351.122232,-351.112065,-351.111121,-351.157917,9
113040,CCC1CC(CC#C)O1,2.0132,85.32,-0.243,0.052,0.295,0.180309,36.329,-387.049093,-387.039151,-387.038207,-387.084916,9
113041,CCC1CC(CC#N)C1,4.16,87.4,-0.297,0.036,0.333,0.194117,35.794,-367.231346,-367.221561,-367.220617,-367.266866,9
113042,CCC1CC(CC#N)O1,5.3476,80.23,-0.2613,0.0306,0.2919,0.170159,34.195,-403.157218,-403.147672,-403.146727,-403.192825,9
113043,CCC1CN(C1)CC#N,4.5395,84.53,-0.2367,0.0234,0.2601,0.182246,34.776,-383.262357,-383.252706,-383.251762,-383.297709,9
113044,COC1CC(CC#C)C1,1.4688,85.89,-0.2465,0.0531,0.2996,0.1804,36.277,-387.038354,-387.028453,-387.027509,-387.073837,9
113045,COC1CC(CC#N)C1,4.611,80.79,-0.2578,0.0328,0.2906,0.170238,34.148,-403.147117,-403.137592,-403.136648,-403.182448,9
113046,COC1CN(C1)CC#C,1.9707,83.17,-0.2164,0.0435,0.2599,0.168298,35.286,-403.067196,-403.057391,-403.056447,-403.102526,9
113047,COC1CN(C1)CC#N,5.2781,78.12,-0.2355,0.022,0.2575,0.158079,33.213,-419.174619,-419.165174,-419.16423,-419.209856,9
113048,OCC1CC(CC#C)C1,1.3589,85.29,-0.2561,0.0557,0.3118,0.180847,36.636,-387.042488,-387.032541,-387.031597,-387.078044,9
113049,OCC1CC(CC#C)O1,2.5981,77.72,-0.2499,0.0444,0.2943,0.157464,34.576,-422.970689,-422.961226,-422.960282,-423.006055,9
113050,OCC1CC(CC#N)C1,4.1101,80.21,-0.2726,0.0353,0.3079,0.170705,34.491,-403.151558,-403.141997,-403.141053,-403.186934,9
113051,OCC1CC(CC#N)O1,5.018,72.71,-0.2646,0.0232,0.2878,0.147193,32.515,-439.078204,-439.069098,-439.068154,-439.113428,9
113052,C1C(CN1CC#N)CO,3.5318,77.23,-0.2396,0.021,0.2606,0.158927,33.442,-419.182441,-419.173039,-419.172095,-419.217669,9
113053,CCC1CC(CC)C1=O,2.4756,86.95,-0.2319,-0.0159,0.2159,0.204226,37.577,-388.31629,-388.305986,-388.305042,-388.352087,9
113054,CCC1CC(CO)C1=O,3.2995,79.51,-0.2441,-0.0284,0.2157,0.18144,35.712,-424.23945,-424.229679,-424.228735,-424.274612,9
113055,CCC1CC(OC)C1=O,2.0385,80.42,-0.2232,-0.0243,0.1989,0.180236,36.011,-424.227338,-424.217234,-424.21629,-424.262971,9
113056,CCC1CN(CC)C1=O,3.4457,84.96,-0.2387,0.0381,0.2768,0.193555,36.369,-404.385841,-404.375587,-404.374643,-404.421983,9
113057,CCC1NC(CC)C1=O,2.4636,84.17,-0.2394,-0.0218,0.2176,0.192699,36.939,-404.357036,-404.346806,-404.345862,-404.392979,9
113058,CCC1NC(CO)C1=O,3.7892,76.35,-0.2444,-0.0278,0.2166,0.170023,34.867,-440.281303,-440.271751,-440.270807,-440.316283,9
113059,CCC1OC(CC)C1=O,1.2009,80.33,-0.2487,-0.0283,0.2204,0.179981,36.076,-424.239277,-424.229134,-424.228189,-424.27521,9
113060,CCC1OC(CO)C1=O,1.968,72.94,-0.2538,-0.0372,0.2166,0.156911,34.465,-460.159563,-460.149818,-460.148874,-460.195201,9
113061,CCN1CC(CO)C1=O,4.4663,77.38,-0.2506,0.0267,0.2772,0.170809,34.49,-440.30867,-440.298971,-440.298027,-440.34418,9
113062,CCN1CC(OC)C1=O,2.6874,78.46,-0.2294,0.0266,0.256,0.169623,34.762,-440.29618,-440.286152,-440.285208,-440.332178,9
113063,COC1CC(CO)C1=O,2.7629,73.09,-0.2348,-0.0364,0.1984,0.157421,34.154,-460.150361,-460.140783,-460.139839,-460.185405,9
113064,COC1CC(OC)C1=O,2.1879,73.85,-0.2183,-0.0333,0.185,0.156152,34.485,-460.137315,-460.1274,-460.126456,-460.172796,9
113065,OCC1CC(CO)C1=O,2.8178,72.15,-0.2539,-0.0401,0.2138,0.1585,33.968,-460.161906,-460.152612,-460.151668,-460.196554,9
113066,OCC1NC(CO)C1=O,3.778,68.92,-0.2484,-0.0352,0.2132,0.146901,33.425,-476.201815,-476.192563,-476.191619,-476.236602,9
113067,OCC1OC(CO)C1=O,0.6949,65.68,-0.2602,-0.0459,0.2143,0.133797,32.931,-496.079118,-496.069764,-496.06882,-496.114384,9
113068,CC1C(CO)CC1CO,2.6069,81.7,-0.2574,0.0732,0.3306,0.204534,38.601,-425.401731,-425.391225,-425.390281,-425.4373,9
113069,CC1C(CO)OC1CO,2.4639,74.13,-0.2512,0.0511,0.3023,0.181619,36.319,-461.33573,-461.325777,-461.324832,-461.371069,9
113070,CCC1CC(CC)C1C,0.1569,95.86,-0.2706,0.0784,0.349,0.251244,41.205,-353.561238,-353.550258,-353.549314,-353.597257,9
113071,CCC1CC(CC)C1O,1.3164,89.61,-0.2503,0.0699,0.3202,0.227833,39.891,-389.490669,-389.479914,-389.478969,-389.526653,9
113072,CCC1CC(CO)C1C,1.3204,88.76,-0.2591,0.0769,0.336,0.227962,39.875,-389.481607,-389.470884,-389.46994,-389.517348,9
113073,CCC1CC(CO)C1O,1.3368,81.77,-0.2527,0.0619,0.3146,0.20443,38.628,-425.408871,-425.398333,-425.397389,-425.444691,9
113074,CCC1CC(OC)C1C,0.9529,89.88,-0.2418,0.0798,0.3216,0.227452,39.535,-389.481021,-389.470236,-389.469292,-389.517003,9
113075,CCC1CC(OC)C1O,1.8192,82.76,-0.2478,0.0699,0.3177,0.204259,37.908,-425.40955,-425.399201,-425.398257,-425.445244,9
113076,CCC1OC(CC)C1C,1.5801,89.32,-0.2372,0.0825,0.3197,0.2276,39.524,-389.492984,-389.482177,-389.481232,-389.529731,9
113077,CCC1OC(CC)C1O,0.4699,82.12,-0.2473,0.0549,0.3022,0.204056,38.255,-425.419231,-425.408696,-425.407752,-425.455446,9
113078,CCC1OC(CO)C1C,2.7205,81.55,-0.2437,0.0693,0.313,0.204644,37.881,-425.414726,-425.404373,-425.403429,-425.450559,9
113079,CCC1OC(CO)C1O,2.8246,74.82,-0.245,0.052,0.2969,0.180956,36.666,-461.340218,-461.330068,-461.329124,-461.376074,9
113080,COC1CC(CO)C1C,0.7686,82.42,-0.2431,0.0781,0.3212,0.204085,38.233,-425.400777,-425.390302,-425.389358,-425.436225,9
113081,COC1CC(CO)C1O,2.1549,74.91,-0.2462,0.0717,0.3179,0.181052,36.602,-461.329487,-461.319434,-461.31849,-461.364706,9
113082,COC1CC(OC)C1C,1.9687,83.37,-0.24,0.0765,0.3165,0.203462,37.903,-425.397647,-425.387068,-425.386124,-425.43359,9
113083,COC1CC(OC)C1O,2.9311,75.83,-0.2418,0.0711,0.3129,0.179941,36.55,-461.322084,-461.311851,-461.310907,-461.35755,9
113084,OCC1CC(CO)C1O,1.2255,74.26,-0.248,0.0557,0.3037,0.181133,37.338,-461.330022,-461.319735,-461.318791,-461.36563,9
113085,OCC1OC(CO)C1O,3.1872,67.39,-0.2525,0.0407,0.2932,0.157905,35.151,-497.260948,-497.251179,-497.250235,-497.296293,9
113086,CCC1CC(CC)C=C1,0.1796,95.93,-0.2336,0.0267,0.2602,0.229072,38.145,-352.382416,-352.372252,-352.371308,-352.417989,9
113087,CCC1CC(CO)C=C1,1.3498,88.53,-0.2333,0.0279,0.2612,0.205715,36.819,-388.303993,-388.294073,-388.293129,-388.339326,9
113088,CCC1CC(OC)C=C1,0.9857,89.37,-0.2418,0.0193,0.2611,0.205225,36.472,-388.297417,-388.287485,-388.286541,-388.332919,9
113089,CCC1OC(CC)C=C1,1.3065,88.44,-0.2291,0.018,0.2471,0.204797,36.709,-388.310375,-388.300467,-388.299523,-388.34573,9
113090,CCC1OC(CO)C=C1,2.6338,80.78,-0.2352,0.0087,0.2438,0.181971,34.997,-424.232981,-424.223551,-424.222607,-424.267804,9
113091,CCC1OC(OC)C=C1,0.7131,81.02,-0.2504,0.0095,0.2598,0.181386,34.841,-424.232387,-424.222816,-424.221871,-424.267351,9
113092,COC1CC(CO)C=C1,0.3496,81.96,-0.2421,0.0203,0.2624,0.181867,35.147,-424.219115,-424.209428,-424.208484,-424.25439,9
113093,COC1CC(OC)C=C1,2.0492,82.92,-0.2462,0.0129,0.2591,0.18131,34.825,-424.211961,-424.20228,-424.201336,-424.247181,9
113094,COC1OC(CO)C=C1,1.9727,73.57,-0.25,0.0001,0.2501,0.158467,33.185,-460.154815,-460.145689,-460.144745,-460.189329,9
113095,OCC1CC(CO)C=C1,2.6353,81.18,-0.2329,0.0292,0.2622,0.182359,35.49,-424.225443,-424.215771,-424.214827,-424.260511,9
113096,OCC1OC(CO)C=C1,2.6286,73.28,-0.2416,-0.0003,0.2413,0.158816,33.537,-460.15469,-460.145598,-460.144654,-460.189207,9
113097,CCC1CC(C1)NC=O,3.6954,85.17,-0.2475,0.0321,0.2796,0.19415,35.878,-404.373277,-404.363425,-404.362481,-404.409174,9
113098,CCC1CC(C1)OC=O,4.2189,81.54,-0.2751,0.0112,0.2863,0.181011,34.895,-424.246282,-424.236515,-424.235571,-424.282248,9
113099,CCC1CC(CC=O)C1,2.8161,87.66,-0.2459,-0.0186,0.2273,0.204109,36.732,-388.299826,-388.289632,-388.288688,-388.336396,9
113100,CCC1CC(CC=O)O1,3.6566,80.34,-0.245,-0.0217,0.2233,0.180377,35.12,-424.227235,-424.217287,-424.216343,-424.263741,9
113101,CCC1CN(C1)CC=O,3.1131,84.56,-0.2263,-0.0229,0.2034,0.192219,35.806,-404.334534,-404.32446,-404.323516,-404.370794,9
113102,CCN1CC(C1)NC=O,3.9736,83.08,-0.2225,0.0272,0.2497,0.182355,34.822,-420.409882,-420.400191,-420.399247,-420.445525,9
113103,CCN1CC(C1)OC=O,3.392,79.22,-0.2286,0.0054,0.234,0.169361,33.811,-440.281649,-440.272056,-440.271111,-440.317417,9
113104,COC1CC(C1)NC=O,4.3422,78.78,-0.248,0.0309,0.2789,0.170054,34.297,-440.288419,-440.278805,-440.277861,-440.324188,9
113105,COC1CC(C1)OC=N,3.0614,79.9,-0.2558,0.0266,0.2824,0.169292,34.254,-440.258091,-440.248394,-440.24745,-440.29417,9
113106,COC1CC(C1)OC=O,4.1491,75.07,-0.2616,0.0098,0.2714,0.157112,33.239,-460.161782,-460.152294,-460.15135,-460.197521,9
113107,COC1CC(CC=O)C1,2.9374,81.18,-0.2449,-0.0211,0.2238,0.180296,35.093,-424.215198,-424.205242,-424.204298,-424.251559,9
113108,COC1CN(C1)CC=O,3.6216,78.17,-0.2254,-0.0243,0.2011,0.168208,34.183,-440.247162,-440.237352,-440.236408,-440.283112,9
113109,OCC1CC(C1)NC=O,2.8844,77.99,-0.2482,0.0313,0.2795,0.170641,34.623,-440.294275,-440.284628,-440.283683,-440.330017,9
113110,OCC1CC(C1)OC=N,4.4692,79.24,-0.2549,0.0269,0.2818,0.169827,34.574,-440.263039,-440.253297,-440.252353,-440.29926,9
113111,OCC1CC(C1)OC=O,4.8595,74.42,-0.2755,0.0108,0.2863,0.157623,33.569,-460.166904,-460.157374,-460.15643,-460.202699,9
113112,OCC1CC(CC=O)C1,2.1987,80.5,-0.2464,-0.0192,0.2272,0.180682,35.443,-424.220103,-424.210116,-424.209172,-424.256586,9
113113,OCC1CC(CC=O)O1,2.7877,72.82,-0.2517,-0.0284,0.2233,0.15735,33.478,-460.148333,-460.138792,-460.137848,-460.184575,9
113114,C1C(CN1CC=O)CO,3.1172,77.47,-0.2267,-0.0234,0.2032,0.168801,34.501,-440.254512,-440.244656,-440.243711,-440.290667,9
113115,CCC1CC1(C#C)C#C,1.1828,89.94,-0.2344,0.0301,0.2645,0.155515,37.531,-348.678196,-348.66814,-348.667196,-348.713072,9
113116,CCC1CC1(C#C)C#N,4.4448,84.33,-0.2621,0.0096,0.2717,0.145419,35.268,-364.785242,-364.775579,-364.774635,-364.81994,9
113117,CCC1CC1(C#N)C#N,5.1772,79.06,-0.3002,-0.0122,0.288,0.135126,33.173,-380.88918,-380.879875,-380.878931,-380.923702,9
113118,CCC1NC1(C#C)C#C,1.3704,86.82,-0.2402,0.0125,0.2527,0.14418,36.564,-364.718481,-364.708606,-364.707662,-364.753216,9
113119,CCC1NC1(C#C)C#N,3.3153,81.33,-0.2677,-0.0091,0.2586,0.133968,34.373,-380.823453,-380.813961,-380.813017,-380.857979,9
113120,CCC1NC1(C#N)C#N,4.6949,76.09,-0.2968,-0.0317,0.2651,0.12352,32.381,-396.925547,-396.916383,-396.915439,-396.959954,9
113121,CCC1OC1(C#C)C#C,1.7415,82.89,-0.2592,-0.0036,0.2555,0.131315,35.794,-384.599162,-384.589393,-384.588449,-384.633835,9
113122,CCC1OC1(C#C)C#N,4.3499,77.41,-0.2856,-0.0257,0.2599,0.121044,33.662,-400.70271,-400.693299,-400.692355,-400.737247,9
113123,CCC1OC1(C#N)C#N,4.5547,72.28,-0.3263,-0.0498,0.2765,0.110557,31.719,-416.802619,-416.793531,-416.792587,-416.836986,9
113124,CCN1CC1(C#C)C#C,1.2604,87.12,-0.234,0.0138,0.2478,0.143525,36.576,-364.709335,-364.699493,-364.698549,-364.743873,9
113125,CCN1CC1(C#C)C#N,4.886,81.47,-0.2566,-0.007,0.2496,0.133302,34.404,-380.814964,-380.805484,-380.80454,-380.849383,9
113126,CCN1CC1(C#N)C#N,4.8247,76.26,-0.2841,-0.0297,0.2544,0.12294,32.377,-396.917006,-396.907872,-396.906928,-396.951232,9
113127,CNC1CC1(C#C)C#N,4.7701,81.45,-0.2351,0.0052,0.2403,0.134059,34.632,-380.819017,-380.809489,-380.808544,-380.853491,9
113128,CNC1CC1(C#N)C#N,5.3173,76.32,-0.2509,-0.0155,0.2353,0.123651,32.628,-396.92209,-396.912867,-396.911923,-396.956562,9
113129,COC1CC1(C#C)C#C,0.9896,82.68,-0.2269,0.0285,0.2554,0.131598,35.884,-384.59075,-384.581021,-384.580077,-384.625062,9
113130,COC1CC1(C#C)C#N,3.6259,77.32,-0.2517,0.0081,0.2598,0.121358,33.704,-400.697489,-400.688107,-400.687163,-400.731725,9
113131,COC1CC1(C#N)C#N,4.4705,72.25,-0.2812,-0.014,0.2672,0.111028,31.634,-416.801312,-416.792267,-416.791322,-416.835443,9
113132,OCC1CC1(C#C)C#C,1.4208,81.78,-0.2429,0.0205,0.2635,0.132607,35.822,-384.600447,-384.590886,-384.589942,-384.634682,9
113133,OCC1CC1(C#C)C#N,3.9934,76.29,-0.2723,-0.0002,0.2721,0.12241,33.615,-400.706461,-400.697273,-400.696329,-400.74056,9
113134,OCC1CC1(C#N)C#N,4.261,71.09,-0.2967,-0.0212,0.2755,0.111913,31.678,-416.809293,-416.800379,-416.799435,-416.843389,9
113135,OCC1NC1(C#C)C#C,1.5155,79.05,-0.2449,0.005,0.2499,0.121176,34.962,-400.638916,-400.629431,-400.628487,-400.673341,9
113136,OCC1NC1(C#C)C#N,2.3517,73.72,-0.2686,-0.0164,0.2522,0.110851,32.843,-416.742954,-416.733822,-416.732877,-416.777225,9
113137,OCC1NC1(C#N)C#N,3.4559,68.62,-0.291,-0.0389,0.2521,0.100343,30.904,-432.844128,-432.83531,-432.834365,-432.878247,9
113138,OCC1OC1(C#C)C#C,1.5402,75.21,-0.2616,-0.0109,0.2506,0.108109,34.312,-420.518366,-420.508931,-420.507987,-420.552835,9
113139,OCC1OC1(C#C)C#N,3.5297,69.89,-0.2848,-0.0329,0.2519,0.097763,32.221,-436.620981,-436.611893,-436.610949,-436.655298,9
113140,OCC1OC1(C#N)C#N,3.0377,64.92,-0.3049,-0.057,0.2479,0.087199,30.324,-452.719973,-452.711191,-452.710247,-452.754139,9
113141,CC#CC1(C)CC1CO,1.4605,89.47,-0.2273,0.0578,0.2852,0.179446,38.84,-387.054261,-387.043188,-387.042244,-387.091714,9
113142,CC#CC1(C)NC1CO,2.3961,85.5,-0.2345,0.0441,0.2785,0.168593,37.579,-403.098592,-403.087891,-403.086947,-403.135959,9
113143,CC#CC1(C)OC1CO,2.5428,81.74,-0.2485,0.0288,0.2773,0.155524,37.067,-422.982784,-422.972078,-422.971133,-423.020242,9
113144,CC#CC1(O)CC1CO,2.445,82.22,-0.2299,0.04,0.27,0.155672,37.629,-422.976271,-422.96549,-422.964546,-423.013961,9
113145,CCC1CC1(C)C#CC,0.1731,97.6,-0.2217,0.0636,0.2853,0.202883,40.149,-351.132965,-351.121609,-351.120665,-351.171308,9
113146,CCC1CC1(O)C#CC,1.4236,90.74,-0.2253,0.044,0.2693,0.179199,38.908,-387.056738,-387.045736,-387.044792,-387.094281,9
113147,CCC1NC1(C)C#CC,1.5826,94.37,-0.2237,0.0465,0.2703,0.19156,39.328,-367.178097,-367.166866,-367.165922,-367.216274,9
113148,CCC1OC1(C)C#CC,1.8303,90.33,-0.2412,0.0374,0.2786,0.178613,38.656,-387.060313,-387.049163,-387.048219,-387.098379,9
113149,CCN1CC1(C)C#CC,0.9327,94.61,-0.2213,0.0531,0.2744,0.190796,39.308,-367.166064,-367.154899,-367.153955,-367.203808,9
113150,COC1CC1(C)C#CC,1.0791,90.18,-0.2166,0.0593,0.2759,0.179002,38.465,-387.047595,-387.036578,-387.035633,-387.085456,9
113151,COC1CC1(O)C#CC,1.9707,83.3,-0.2194,0.0366,0.2559,0.15514,37.297,-422.967507,-422.956757,-422.955813,-423.004987,9
113152,CC(=O)C1(C)CC1CO,2.1543,80.02,-0.2417,-0.0139,0.2278,0.179498,38.117,-424.233286,-424.222781,-424.221837,-424.268985,9
113153,CC(=O)C1(C)NC1CO,1.2658,76.24,-0.2366,-0.0156,0.221,0.167708,37.473,-440.274467,-440.263912,-440.262968,-440.310544,9
113154,CC(=O)C1(C)OC1CO,1.112,72.45,-0.2453,-0.024,0.2213,0.154588,36.942,-460.157724,-460.147176,-460.146232,-460.193809,9
113155,CC(=O)C1(O)CC1CO,1.4868,73.19,-0.2403,-0.0183,0.222,0.155504,37.093,-460.158815,-460.148508,-460.147564,-460.19436,9
113156,CC1(CC1C[NH3+])C([O-])=O,18.6091,84.91,-0.1487,-0.0435,0.1052,0.169941,36.194,-440.221677,-440.211674,-440.21073,-440.257035,9
113157,CC1(CC1CO)C(N)=O,3.185,75.59,-0.2458,0.0241,0.2699,0.169353,37.771,-440.30406,-440.293734,-440.29279,-440.339521,9
113158,CC1(NC1C[NH3+])C([O-])=O,6.3804,71.9,-0.245,0.0204,0.2654,0.159605,34.837,-456.353885,-456.34434,-456.343396,-456.388424,9
113159,CC1(NC1CO)C(N)=O,3.2198,72.8,-0.2504,0.0146,0.265,0.159013,35.874,-456.357758,-456.348076,-456.347132,-456.392106,9
113160,CC1(OC1C[NH3+])C([O-])=O,15.9227,70.58,-0.1745,-0.0229,0.1516,0.144401,33.804,-476.158494,-476.149169,-476.148224,-476.193161,9
113161,CC1(OC1CO)C(N)=O,2.0022,68.85,-0.248,0.0156,0.2635,0.145454,35.881,-476.236382,-476.226421,-476.225477,-476.271644,9
113162,CCC1CC1(C)C(C)=O,2.702,87.76,-0.2378,-0.0065,0.2313,0.202888,39.349,-388.314866,-388.304095,-388.30315,-388.351141,9
113163,CCC1CC1(C)C(N)=O,3.3861,83.94,-0.2408,0.0357,0.2764,0.192513,39.083,-404.386492,-404.375758,-404.374813,-404.422588,9
113164,CCC1CC1([NH3+])C([O-])=O,5.4626,75.87,-0.2457,0.0234,0.2692,0.170555,35.839,-440.316629,-440.306969,-440.306025,-440.351385,9
113165,CCC1CC1(O)C(C)=O,2.4458,80.98,-0.2354,-0.0109,0.2245,0.17908,38.241,-424.241636,-424.231139,-424.230195,-424.277338,9
113166,CCC1CC1(O)C(N)=O,2.9102,76.88,-0.2372,0.0308,0.268,0.169488,37.341,-440.31523,-440.305221,-440.304277,-440.350111,9
113167,CCC1NC1(C)C(C)=O,2.5726,84.53,-0.2468,-0.0189,0.2279,0.191789,38.417,-404.3613,-404.350688,-404.349744,-404.397153,9
113168,CCC1NC1(C)C(N)=O,3.5541,80.59,-0.2431,0.0223,0.2654,0.181483,38.123,-420.433158,-420.422665,-420.421721,-420.468798,9
113169,CCC1OC1(C)C(C)=O,2.1331,80.33,-0.2411,-0.0192,0.222,0.178252,38.155,-424.241862,-424.231036,-424.230091,-424.278465,9
113170,CCC1OC1(C)C(N)=O,2.4134,76.3,-0.2413,0.0226,0.2639,0.168595,37.35,-440.31692,-440.306595,-440.305651,-440.352522,9
113171,CCN1CC1(C)C(C)=O,2.8511,84.21,-0.2273,-0.0105,0.2168,0.190608,38.723,-404.349398,-404.338601,-404.337657,-404.385937,9
113172,CCN1CC1(C)C(N)=O,3.3575,80.28,-0.2283,0.0305,0.2588,0.180997,37.851,-420.424775,-420.414512,-420.413568,-420.459974,9
113173,C[NH2+]C1CC1(C)C([O-])=O,15.248,78.28,-0.1642,-0.0169,0.1473,0.170085,35.792,-440.232667,-440.22269,-440.221746,-440.268079,9
113174,C[NH2+]C1CC1(N)C([O-])=O,12.7426,73.59,-0.1793,0.0146,0.194,0.158865,33.691,-456.30583,-456.296787,-456.295842,-456.339767,9
113175,C[NH2+]C1CC1(O)C([O-])=O,12.6193,69.46,-0.1933,0.0032,0.1966,0.146058,32.482,-476.18794,-476.179069,-476.178125,-476.221868,9
113176,COC1CC1(C)C(C)=O,2.6212,80.75,-0.235,-0.0077,0.2273,0.179015,37.688,-424.230079,-424.219656,-424.218712,-424.265565,9
113177,COC1CC1(C)C(N)=O,3.2678,76.77,-0.237,0.0314,0.2684,0.168946,37.211,-440.301089,-440.29094,-440.289996,-440.336058,9
113178,COC1CC1([NH3+])C([O-])=O,5.2775,69.26,-0.2473,0.0203,0.2676,0.14663,34.11,-476.230916,-476.221538,-476.220594,-476.265425,9
113179,COC1CC1(O)C(C)=O,2.6665,73.98,-0.2396,-0.0108,0.2288,0.155184,36.396,-460.155587,-460.145488,-460.144544,-460.190838,9
113180,COC1CC1(O)C(N)=O,3.0357,69.69,-0.2398,0.0332,0.2731,0.145195,35.85,-476.229008,-476.219162,-476.218217,-476.263866,9
113181,NC(=O)C1(O)CC1CO,2.4828,69.36,-0.2419,0.0239,0.2658,0.145899,36.211,-476.233228,-476.223394,-476.222449,-476.267965,9
113182,[NH3+]C1(CC1CO)C([O-])=O,4.3667,68.0,-0.2474,0.0195,0.2669,0.147938,33.937,-476.240037,-476.231011,-476.230067,-476.273867,9
113183,[NH3+]CC1CC1(O)C([O-])=O,17.7162,74.31,-0.1689,-0.0428,0.126,0.146987,33.666,-476.168097,-476.158913,-476.157969,-476.202488,9
113184,CC(C)C1(C)CC1CO,1.4268,89.53,-0.2558,0.0777,0.3335,0.226907,41.627,-389.473747,-389.462694,-389.461749,-389.509498,9
113185,CC(C)C1(C)NC1CO,2.3198,85.45,-0.2424,0.0712,0.3136,0.215826,40.6,-405.530324,-405.519387,-405.518443,-405.56647,9
113186,CC(C)C1(C)OC1CO,2.2032,81.81,-0.2578,0.0761,0.3339,0.202731,40.143,-425.414494,-425.40353,-425.402586,-425.450776,9
113187,CC(C)C1(O)CC1CO,2.7369,81.95,-0.2551,0.0641,0.3193,0.202914,40.65,-425.411216,-425.400347,-425.399403,-425.446701,9
113188,CC(O)C1(C)CC1CO,1.1573,82.32,-0.2525,0.0684,0.3209,0.202831,40.758,-425.40823,-425.39713,-425.396186,-425.444432,9
113189,CC(O)C1(C)NC1CO,3.3671,78.47,-0.2441,0.0626,0.3066,0.192153,39.529,-441.455315,-441.44454,-441.443596,-441.491524,9
113190,CC(O)C1(C)OC1CO,1.7791,75.01,-0.2526,0.0669,0.3195,0.178445,39.422,-461.336643,-461.325617,-461.324673,-461.373242,9
113191,CC(O)C1(O)CC1CO,3.9449,74.72,-0.2486,0.0552,0.3038,0.180961,37.99,-461.344672,-461.334797,-461.333853,-461.378786,9
113192,CCC1CC1(C)C(C)C,0.0819,96.55,-0.2549,0.0799,0.3348,0.250005,43.104,-353.562709,-353.551263,-353.550319,-353.59886,9
113193,CCC1CC1(C)C(C)O,1.4114,89.51,-0.2545,0.0715,0.326,0.226364,42.01,-389.488719,-389.477428,-389.476483,-389.524872,9
113194,CCC1CC1(O)C(C)C,1.2243,89.6,-0.2496,0.0672,0.3168,0.226073,42.028,-389.491753,-389.480505,-389.479561,-389.527777,9
113195,CCC1CC1(O)C(C)O,2.1748,82.51,-0.2506,0.0589,0.3096,0.202922,40.478,-425.41867,-425.407844,-425.4069,-425.454312,9
113196,CCC1NC1(C)C(C)O,0.927,86.16,-0.2388,0.0684,0.3072,0.21505,41.18,-405.533743,-405.522558,-405.521614,-405.569977,9
113197,CCC1OC1(C)C(C)C,1.6568,89.51,-0.2523,0.0815,0.3338,0.225612,41.75,-389.494783,-389.48335,-389.482406,-389.531634,9
113198,CCC1OC1(C)C(C)O,1.3161,82.44,-0.2488,0.0689,0.3177,0.201992,40.66,-425.419615,-425.408362,-425.407417,-425.456322,9
113199,CCN1CC1(C)C(C)O,1.4873,86.37,-0.2242,0.0775,0.3017,0.21453,41.056,-405.526042,-405.514992,-405.514048,-405.561989,9
113200,COC1CC1(C)C(C)C,1.0841,89.2,-0.2329,0.0743,0.3072,0.225992,41.449,-389.477232,-389.466075,-389.465131,-389.51306,9
113201,COC1CC1(C)C(C)O,1.1367,82.19,-0.2352,0.0678,0.303,0.202399,40.33,-425.403525,-425.392525,-425.391581,-425.43931,9
113202,COC1CC1(O)C(C)C,1.5727,82.22,-0.2254,0.0671,0.2924,0.202481,40.035,-425.404476,-425.393723,-425.392779,-425.439829,9
113203,COC1CC1(O)C(C)O,1.3363,75.19,-0.2365,0.0627,0.2992,0.179304,38.472,-461.332325,-461.321947,-461.321003,-461.367455,9
113204,CC1(CC1CO)C1CC1,1.363,86.87,-0.2439,0.0775,0.3214,0.204454,38.094,-388.256529,-388.246331,-388.245386,-388.29245,9
113205,CC1(CC1CO)C1CO1,2.8283,79.49,-0.2586,0.0755,0.334,0.180529,36.288,-424.183095,-424.17319,-424.172246,-424.218144,9
113206,CC1(CC1CO)N1CC1,0.8296,83.45,-0.2189,0.0766,0.2955,0.192438,37.228,-404.291813,-404.281874,-404.280929,-404.326677,9
113207,CC1(NC1CO)C1CC1,2.5314,82.2,-0.241,0.0807,0.3217,0.193744,36.831,-404.306584,-404.29672,-404.295775,-404.342043,9
113208,CC1(NC1CO)C1CN1,1.821,78.89,-0.2455,0.0467,0.2922,0.182319,35.939,-420.345586,-420.335925,-420.33498,-420.380481,9
113209,CC1(NC1CO)C1CO1,3.073,75.33,-0.2458,0.0802,0.3261,0.169927,35.002,-440.232057,-440.222503,-440.221559,-440.266885,9
113210,CC1(OC1CO)C1CC1,2.2278,78.63,-0.2557,0.0798,0.3355,0.180642,36.334,-424.189645,-424.179769,-424.178824,-424.225273,9
113211,CC1(OC1CO)C1CN1,2.3459,75.18,-0.2463,0.0685,0.3148,0.169714,35.235,-440.233859,-440.224227,-440.223283,-440.268715,9
113212,CC1(OC1CO)C1CO1,3.0035,71.89,-0.2606,0.0681,0.3287,0.156697,34.55,-460.113668,-460.104109,-460.103165,-460.148599,9
113213,CCC1CC1(C)C1CC1,0.1763,93.54,-0.246,0.0921,0.3381,0.227846,39.357,-352.339273,-352.328897,-352.327953,-352.374802,9
113214,CCC1CC1(C)C1CO1,1.8583,86.31,-0.2556,0.088,0.3437,0.203903,37.617,-388.261567,-388.251389,-388.250445,-388.297213,9
113215,CCC1CC1(C)N1CC1,1.0761,91.16,-0.2243,0.0842,0.3084,0.215814,38.541,-368.371873,-368.361639,-368.360695,-368.407439,9
113216,CCC1CC1(O)C1CC1,1.3111,86.54,-0.2418,0.0828,0.3246,0.204306,38.123,-388.266358,-388.25632,-388.255376,-388.301421,9
113217,CCC1CC1(O)C1CN1,2.3421,83.53,-0.2334,0.0617,0.295,0.193362,36.969,-404.308116,-404.298296,-404.297351,-404.342997,9
113218,CCC1CC1(O)C1CO1,1.22,80.1,-0.2425,0.0813,0.3238,0.180759,35.98,-424.192363,-424.182769,-424.181825,-424.226941,9
113219,CCC1NC1(C)C1CN1,1.5638,86.29,-0.2407,0.0637,0.3044,0.205488,37.499,-384.424213,-384.414163,-384.413219,-384.459376,9
113220,CCC1NC1(C)C1CO1,2.4069,82.87,-0.2448,0.0755,0.3202,0.192569,36.752,-404.305967,-404.295959,-404.295015,-404.341468,9
113221,CCC1OC1(C)C1CC1,1.6673,86.42,-0.2574,0.0935,0.3509,0.203732,37.832,-388.27291,-388.262714,-388.26177,-388.308364,9
113222,CCC1OC1(C)C1CN1,2.4142,82.54,-0.2406,0.0872,0.3278,0.192802,36.76,-404.312715,-404.302709,-404.301765,-404.347962,9
113223,CCC1OC1(C)C1CO1,2.893,79.06,-0.2515,0.0803,0.3317,0.179712,36.144,-424.192138,-424.182162,-424.181218,-424.227467,9
113224,CCN1CC1(C)C1CO1,2.1724,84.0,-0.2279,0.0859,0.3138,0.191942,36.812,-404.298735,-404.288713,-404.287769,-404.334139,9
113225,COC1CC1(C)C1CC1,1.1339,86.23,-0.228,0.0865,0.3145,0.204171,37.567,-388.253314,-388.24334,-388.242395,-388.28809,9
113226,COC1CC1(C)C1CO1,0.8746,79.58,-0.2369,0.0867,0.3236,0.180263,35.848,-424.176897,-424.167157,-424.166213,-424.211599,9
113227,COC1CC1(C)N1CC1,1.5036,83.58,-0.2268,0.0815,0.3083,0.192083,36.771,-404.286034,-404.276182,-404.275238,-404.320925,9
113228,COC1CC1(O)C1CC1,1.6702,79.69,-0.2194,0.0715,0.2909,0.180541,36.199,-424.179406,-424.169807,-424.168863,-424.213919,9
113229,COC1CC1(O)C1CN1,1.8288,76.1,-0.2248,0.0632,0.288,0.169669,35.046,-440.221143,-440.21174,-440.210796,-440.255502,9
113230,COC1CC1(O)C1CO1,1.6541,72.86,-0.2275,0.0672,0.2947,0.156743,34.296,-460.101616,-460.0923,-460.091355,-460.135875,9
113231,OCC1CC1(O)C1CC1,2.9183,78.99,-0.2487,0.0587,0.3074,0.181513,36.362,-424.189972,-424.180426,-424.179482,-424.224504,9
113232,OCC1CC1(O)C1CN1,3.6595,75.45,-0.2397,0.0485,0.2881,0.170483,35.285,-440.230782,-440.221401,-440.220457,-440.265316,9
113233,OCC1CC1(O)C1CO1,2.6274,72.16,-0.2485,0.0613,0.3098,0.157701,34.381,-460.113885,-460.104653,-460.103709,-460.148475,9
113234,CC1(CC#C)CC1CO,1.6139,85.34,-0.2582,0.0504,0.3085,0.179411,38.657,-387.039415,-387.028894,-387.027949,-387.07507,9
113235,CC1(CC#C)NC1CO,1.9301,81.38,-0.2481,0.0388,0.2868,0.16861,37.413,-403.086785,-403.076598,-403.075654,-403.122347,9
113236,CC1(CC#C)OC1CO,1.8341,77.87,-0.2613,0.0434,0.3046,0.155526,36.935,-422.970522,-422.960323,-422.959379,-423.00616,9
113237,CC1(CC#N)CC1CO,4.4916,80.16,-0.2715,0.0312,0.3027,0.169207,36.535,-403.148378,-403.138226,-403.137282,-403.183886,9
113238,CC1(CC#N)NC1CO,2.7233,76.4,-0.2605,0.0185,0.279,0.158247,35.402,-419.194213,-419.18436,-419.183416,-419.229656,9
113239,CC1(CC#N)OC1CO,3.4958,72.86,-0.2768,0.023,0.2998,0.145218,34.872,-439.078091,-439.068243,-439.067298,-439.113597,9
113240,CCC1CC1(C)CC#C,0.7251,92.56,-0.2571,0.0532,0.3102,0.202919,39.916,-351.120252,-351.109542,-351.108597,-351.155939,9
113241,CCC1CC1(C)CC#N,4.1396,87.37,-0.2808,0.0338,0.3146,0.192732,37.791,-367.229463,-367.219122,-367.218178,-367.265007,9
113242,CCC1CC1(O)CC#C,0.918,85.57,-0.2483,0.0434,0.2917,0.179273,38.578,-387.047885,-387.037504,-387.03656,-387.083402,9
113243,CCC1CC1(O)CC#N,3.2241,80.41,-0.2707,0.0254,0.2961,0.168943,36.565,-403.156079,-403.146028,-403.145084,-403.191481,9
113244,CCC1NC1(C)CC#N,4.2718,84.07,-0.2568,0.0244,0.2813,0.18122,37.028,-383.273297,-383.263047,-383.262103,-383.308982,9
113245,CCC1OC1(C)CC#C,1.9744,85.52,-0.2538,0.0499,0.3037,0.178605,38.477,-387.050343,-387.039772,-387.038828,-387.086266,9
113246,CCC1OC1(C)CC#N,5.0023,80.43,-0.2764,0.0295,0.3058,0.168351,36.38,-403.158463,-403.148253,-403.147309,-403.194257,9
113247,CCN1CC1(C)CC#C,1.1534,89.51,-0.226,0.0543,0.2803,0.190862,39.092,-367.157679,-367.147098,-367.146154,-367.193393,9
113248,CCN1CC1(C)CC#N,3.9177,84.35,-0.241,0.0345,0.2755,0.180626,36.993,-383.266629,-383.256409,-383.255465,-383.302217,9
113249,COC1CC1(C)CC#C,1.1369,85.24,-0.2392,0.0514,0.2905,0.178893,38.26,-387.034071,-387.02362,-387.022676,-387.069529,9
113250,COC1CC1(C)CC#N,4.1835,80.21,-0.2536,0.0321,0.2857,0.168658,36.159,-403.14292,-403.13283,-403.131885,-403.17825,9
113251,COC1CC1(N)CC#N,4.0251,76.68,-0.2354,0.0318,0.2671,0.158022,35.589,-419.187335,-419.177496,-419.176552,-419.222341,9
113252,COC1CC1(O)CC#C,1.395,78.4,-0.2374,0.041,0.2784,0.155297,36.945,-422.957518,-422.947423,-422.946479,-422.992602,9
113253,COC1CC1(O)CC#N,5.4309,73.15,-0.2468,0.0319,0.2787,0.145085,34.767,-439.065608,-439.055932,-439.054988,-439.10058,9
113254,OCC1CC1(O)CC#C,0.6634,78.25,-0.2498,0.0413,0.2911,0.155855,37.298,-422.967245,-422.95707,-422.956126,-423.00267,9
113255,OCC1CC1(O)CC#N,1.9474,72.39,-0.2676,0.018,0.2856,0.146276,34.742,-439.07893,-439.069424,-439.06848,-439.113687,9
113256,CC1(CC1CO)NC=O,5.2044,75.83,-0.2455,0.0136,0.2591,0.1699,35.935,-440.297056,-440.287297,-440.286353,-440.331813,9
113257,CC1(CC1CO)OC=N,2.5885,78.13,-0.2598,0.0203,0.2802,0.168505,36.587,-440.261744,-440.251615,-440.250671,-440.297208,9
113258,CC1(CC1CO)OC=O,3.7569,73.15,-0.2724,0.002,0.2744,0.156239,35.614,-460.164644,-460.154694,-460.15375,-460.199865,9
113259,CC1(CC=O)CC1CO,2.9273,80.33,-0.2444,-0.021,0.2233,0.179254,37.501,-424.216942,-424.206375,-424.205431,-424.253369,9
113260,CC1(CC=O)NC1CO,3.0065,76.28,-0.2468,-0.0383,0.2086,0.168571,36.223,-440.263247,-440.253013,-440.252069,-440.299642,9
113261,CC1(CC=O)OC1CO,1.5469,72.93,-0.2525,-0.0294,0.2231,0.15533,35.835,-460.148485,-460.1382,-460.137256,-460.185066,9
113262,CCC1CC1(C)CC=O,2.8743,87.52,-0.2419,-0.0192,0.2226,0.202717,38.776,-388.297892,-388.287119,-388.286175,-388.334413,9
113263,CCC1CC1(C)NC=O,3.6205,84.15,-0.2434,0.0315,0.2749,0.192463,37.98,-404.371092,-404.360659,-404.359715,-404.406875,9
113264,CCC1CC1(C)OC=O,4.2399,80.83,-0.2665,0.0077,0.2742,0.179481,37.013,-424.244604,-424.234311,-424.233367,-424.280179,9
113265,CCC1CC1(O)CC=O,1.969,80.43,-0.2427,-0.024,0.2187,0.1789,37.692,-424.223017,-424.212466,-424.211521,-424.259448,9
113266,CCC1NC1(C)CC=O,2.5245,84.15,-0.2448,-0.0265,0.2183,0.191302,37.996,-404.342185,-404.331532,-404.330587,-404.378706,9
113267,CCC1OC1(C)CC=O,3.1877,80.5,-0.2469,-0.0238,0.223,0.178453,37.345,-424.228678,-424.218033,-424.217089,-424.265518,9
113268,CCN1CC1(C)CC=O,2.8155,84.49,-0.2327,-0.0215,0.2112,0.190695,37.928,-404.334487,-404.323848,-404.322903,-404.371119,9
113269,COC1CC1(C)CC=O,2.4098,80.41,-0.2369,-0.0208,0.2161,0.178803,37.085,-424.211855,-424.201414,-424.20047,-424.247935,9
113270,COC1CC1(C)NC=O,3.3974,77.49,-0.2403,0.0291,0.2695,0.168282,36.418,-440.284669,-440.27441,-440.273466,-440.320535,9
113271,COC1CC1(C)OC=N,2.4283,78.64,-0.2482,0.0228,0.2711,0.167831,36.316,-440.254404,-440.244255,-440.243311,-440.289739,9
113272,COC1CC1(C)OC=O,3.3081,73.66,-0.253,0.0043,0.2572,0.155552,35.347,-460.15736,-460.147363,-460.146419,-460.192561,9
113273,COC1CC1(O)CC=O,3.5638,73.09,-0.2311,-0.0191,0.2121,0.155277,35.7,-460.136653,-460.126571,-460.125627,-460.172619,9
113274,OCC1CC1(O)CC=O,1.8864,72.91,-0.2487,-0.0349,0.2138,0.1562,35.604,-460.148709,-460.138873,-460.137929,-460.183876,9
113275,CCC1CC1(C=O)C#C,2.0875,84.72,-0.2502,-0.0313,0.2189,0.155987,36.168,-385.862571,-385.852676,-385.851732,-385.897361,9
113276,CCC1CC1(C=O)C#N,3.0139,79.13,-0.2759,-0.0503,0.2255,0.145855,33.969,-401.968798,-401.959291,-401.958347,-402.003393,9
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113278,CCC1NC1(C=O)C#N,5.095,75.75,-0.2741,-0.0512,0.2229,0.134097,33.252,-418.004135,-417.994646,-417.993702,-418.039168,9
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113291,OCC1OC1(C=O)C#N,1.8216,64.62,-0.2922,-0.0786,0.2136,0.097789,31.223,-473.799406,-473.790316,-473.789372,-473.833932,9
113292,CCC1CC1(C=O)C=O,0.8092,78.98,-0.2533,-0.0448,0.2085,0.156396,34.741,-423.044525,-423.0348,-423.033856,-423.079294,9
113293,CCC1NC1(C=O)C=O,2.4747,75.48,-0.2563,-0.0485,0.2078,0.145151,33.764,-439.085356,-439.075764,-439.07482,-439.120316,9
113294,CCC1OC1(C=O)C=O,2.8426,71.89,-0.2564,-0.0608,0.1956,0.131811,33.319,-458.959583,-458.950007,-458.949063,-458.994486,9
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113300,CCC1(CC1CO)C#C,1.7097,86.41,-0.2401,0.0511,0.2912,0.179571,38.763,-387.040753,-387.030158,-387.029214,-387.07647,9
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113302,CCC1(CC1OC)C#C,0.773,86.37,-0.2279,0.0524,0.2802,0.179082,38.361,-387.036847,-387.026356,-387.025412,-387.072264,9
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113307,CCC1(OC1CO)C#N,3.5519,73.57,-0.2838,0.0012,0.2851,0.145279,34.934,-439.072862,-439.062944,-439.061999,-439.108423,9
113308,CCC1CC1(CC)C#C,0.8932,93.76,-0.2357,0.0572,0.2928,0.203033,40.042,-351.122094,-351.111292,-351.110348,-351.157942,9
113309,CCC1CC1(CC)C#N,4.3301,88.1,-0.276,0.039,0.315,0.19289,37.833,-367.231322,-367.22088,-367.219936,-367.267081,9
113310,CCC1CC1(CO)C#C,1.5922,86.66,-0.2468,0.0444,0.2913,0.179903,38.477,-387.044166,-387.033699,-387.032755,-387.079785,9
113311,CCC1CC1(CO)C#N,3.7015,81.02,-0.279,0.0269,0.3059,0.169659,36.392,-403.151992,-403.14184,-403.140896,-403.187579,9
113312,CCC1CC1(NC)C#N,5.0424,84.83,-0.2332,0.0328,0.266,0.181272,37.448,-383.263483,-383.253088,-383.252143,-383.299271,9
113313,CCC1CC1(OC)C#C,0.8792,87.05,-0.2384,0.0396,0.278,0.179024,38.339,-387.035657,-387.02517,-387.024226,-387.071143,9
113314,CCC1CC1(OC)C#N,3.7646,81.51,-0.2706,0.0204,0.291,0.168782,36.237,-403.142753,-403.132602,-403.131658,-403.178134,9
113315,CCC1NC1(CC)C#C,0.9801,90.54,-0.2352,0.0391,0.2744,0.191821,39.122,-367.166645,-367.155999,-367.155055,-367.202464,9
113316,CCC1NC1(CC)C#N,3.2082,85.03,-0.2656,0.019,0.2846,0.181614,36.967,-383.273863,-383.263585,-383.262641,-383.309503,9
113317,CCC1NC1(CN)C#N,4.3177,81.53,-0.2466,0.0225,0.2691,0.171006,36.369,-399.314111,-399.303975,-399.303031,-399.349603,9
113318,CCC1NC1(CO)C#C,2.3608,83.32,-0.2469,0.0254,0.2722,0.16916,37.098,-403.091204,-403.081221,-403.080277,-403.126033,9
113319,CCC1NC1(CO)C#N,4.3715,77.77,-0.2713,0.0129,0.2842,0.158531,35.346,-419.193692,-419.183783,-419.182839,-419.22917,9
113320,CCC1OC1(CC)C#C,1.7074,86.53,-0.2565,0.0288,0.2853,0.178857,38.433,-387.048087,-387.037503,-387.036559,-387.084002,9
113321,CCC1OC1(CC)C#N,4.2367,81.11,-0.2911,0.0082,0.2993,0.168511,36.384,-403.154125,-403.143864,-403.14292,-403.18996,9
113322,CCC1OC1(CN)C#N,5.3219,77.71,-0.2534,0.0111,0.2645,0.157881,35.82,-419.193662,-419.183559,-419.182615,-419.229221,9
113323,CCC1OC1(CO)C#C,2.2395,79.3,-0.2604,0.0219,0.2823,0.155691,36.887,-422.96765,-422.957405,-422.956461,-423.003404,9
113324,CCC1OC1(CO)C#N,4.9987,73.96,-0.288,0.0014,0.2894,0.145331,34.856,-439.072662,-439.062757,-439.061813,-439.108206,9
113325,CCN1CC1(CC)C#C,1.4426,90.79,-0.2289,0.0445,0.2735,0.191026,39.122,-367.154327,-367.143715,-367.14277,-367.189952,9
113326,CCN1CC1(CC)C#N,4.8015,85.12,-0.2506,0.0255,0.276,0.180885,36.972,-383.262187,-383.251943,-383.250999,-383.297639,9
113327,CCN1CC1(CN)C#N,4.2048,81.29,-0.2508,0.0202,0.271,0.170273,36.443,-399.304591,-399.294525,-399.293581,-399.339741,9
113328,CCN1CC1(CO)C#C,1.4691,83.55,-0.2273,0.0387,0.266,0.168006,37.67,-403.074895,-403.064678,-403.063734,-403.109978,9
113329,CCN1CC1(CO)C#N,4.1009,77.96,-0.2483,0.0186,0.267,0.157718,35.592,-419.182017,-419.172143,-419.171199,-419.216952,9
113330,CNC1(CC1CO)C#N,3.4605,77.46,-0.2377,0.0247,0.2624,0.157915,36.137,-419.181423,-419.171265,-419.170321,-419.217042,9
113331,CNC1(CC1OC)C#N,4.0414,77.82,-0.2323,0.0257,0.258,0.157766,35.443,-419.178669,-419.168774,-419.16783,-419.213554,9
113332,CNC1CC1(CO)C#N,4.2454,78.16,-0.2241,0.0246,0.2488,0.158737,35.599,-419.187295,-419.177472,-419.176528,-419.222058,9
113333,CNC1CC1(NC)C#N,5.203,81.58,-0.2235,0.0314,0.2549,0.170596,36.229,-399.304786,-399.294801,-399.293857,-399.339754,9
113334,CNC1CC1(OC)C#N,4.2745,78.36,-0.2273,0.0148,0.2421,0.157504,35.582,-419.176685,-419.166689,-419.165744,-419.21181,9
113335,COC1(CC1CO)C#C,0.9282,79.55,-0.2429,0.0369,0.2797,0.155583,37.069,-422.954605,-422.944318,-422.943374,-422.989986,9
113336,COC1(CC1CO)C#N,3.9097,73.48,-0.2736,0.0098,0.2835,0.1459,34.507,-439.06493,-439.055271,-439.054327,-439.099775,9
113337,COC1CC1(CO)C#C,2.0833,79.39,-0.236,0.0398,0.2759,0.155902,36.842,-422.958319,-422.948122,-422.947178,-422.993703,9
113338,COC1CC1(CO)C#N,2.9049,74.07,-0.2627,0.0212,0.2839,0.145682,34.71,-439.065866,-439.05601,-439.055066,-439.101212,9
113339,COC1CC1(OC)C#C,0.8677,79.81,-0.2299,0.0321,0.262,0.154943,36.725,-422.946326,-422.936104,-422.935159,-422.981454,9
113340,COC1CC1(OC)C#N,2.798,74.51,-0.2567,0.0125,0.2692,0.144627,34.661,-439.052886,-439.042979,-439.042035,-439.087968,9
113341,NCC1(NC1CO)C#N,3.6855,73.96,-0.2528,0.0156,0.2685,0.147852,34.883,-435.234004,-435.224208,-435.223263,-435.269313,9
113342,NCC1(OC1CO)C#N,4.7249,70.26,-0.2592,0.0048,0.264,0.134605,34.396,-455.112478,-455.102713,-455.101769,-455.147738,9
113343,OCC1CC1(CO)C#C,1.6562,79.35,-0.2515,0.0406,0.2921,0.156356,37.223,-422.962791,-422.952514,-422.95157,-422.998321,9
113344,OCC1CC1(CO)C#N,4.0935,73.78,-0.2806,0.0235,0.3041,0.146084,35.152,-439.070143,-439.060179,-439.059235,-439.105617,9
113345,OCC1NC1(CO)C#C,2.5225,75.64,-0.2503,0.0195,0.2698,0.145995,35.704,-439.011554,-439.001867,-439.000922,-439.046212,9
113346,OCC1NC1(CO)C#N,3.2914,70.25,-0.275,0.0067,0.2818,0.135307,33.914,-455.113219,-455.10363,-455.102686,-455.148467,9
113347,OCC1OC1(CO)C#C,0.5186,71.73,-0.2634,0.0159,0.2793,0.132443,35.452,-458.887007,-458.877091,-458.876146,-458.922469,9
113348,OCC1OC1(CO)C#N,3.9684,66.56,-0.2903,-0.0047,0.2856,0.122011,33.448,-474.991143,-474.981566,-474.980621,-475.026388,9
113349,CCC1(CC1CO)C=O,3.0315,80.9,-0.248,-0.0161,0.2319,0.179922,37.339,-424.224021,-424.213602,-424.212658,-424.259815,9
113350,CCC1(CC1OC)C=O,2.6125,81.25,-0.2409,-0.0195,0.2214,0.179338,36.968,-424.219678,-424.209332,-424.208388,-424.255187,9
113351,CCC1(NC1CO)C=O,1.4041,77.98,-0.2605,-0.0339,0.2265,0.169052,36.137,-440.269445,-440.259375,-440.258431,-440.304973,9
113352,CCC1(OC1CO)C=O,1.4509,73.57,-0.259,-0.0396,0.2195,0.155982,35.664,-460.149765,-460.139674,-460.13873,-460.185511,9
113353,CCC1CC1(CC)C=O,2.841,88.05,-0.2453,-0.0192,0.2261,0.203318,38.602,-388.304257,-388.293588,-388.292644,-388.340306,9
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113368,CCC1(CC)CC1CO,1.3908,89.6,-0.2555,0.0782,0.3337,0.227163,41.119,-389.48048,-389.469285,-389.46834,-389.517032,9
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113376,CCC1(CO)NC1CO,2.3019,78.75,-0.2459,0.0566,0.3025,0.193216,38.456,-441.449519,-441.438993,-441.438049,-441.485443,9
113377,CCC1(CO)OC1CO,1.01,74.99,-0.2605,0.0685,0.329,0.180324,37.795,-461.335253,-461.324738,-461.323794,-461.371549,9
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113381,CCC1CC1(CO)CO,3.1262,83.09,-0.2449,0.0591,0.304,0.204526,39.164,-425.408825,-425.398217,-425.397273,-425.444493,9
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113383,CCC1NC1(CC)CO,1.462,86.44,-0.2403,0.063,0.3033,0.216036,40.146,-405.5282,-405.517218,-405.516273,-405.564567,9
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113385,CCC1OC1(CC)CC,1.5967,89.47,-0.2529,0.0797,0.3325,0.226463,40.881,-389.491082,-389.479864,-389.47892,-389.527835,9
113386,CCC1OC1(CC)CO,2.224,82.52,-0.2529,0.0761,0.3289,0.203461,39.247,-425.415342,-425.404479,-425.403535,-425.451973,9
113387,CCC1OC1(CO)CO,2.8254,75.13,-0.2586,0.0646,0.3232,0.180808,37.221,-461.338352,-461.328167,-461.327222,-461.373875,9
113388,CCN1CC1(CC)CO,1.6889,86.88,-0.2262,0.0679,0.2941,0.215467,40.164,-405.519834,-405.508873,-405.507929,-405.556041,9
113389,CCN1CC1(CO)CO,2.1874,79.92,-0.2268,0.0543,0.281,0.192424,38.426,-441.44387,-441.433351,-441.432407,-441.479521,9
113390,COC1(CO)CC1CO,1.723,74.65,-0.251,0.062,0.313,0.180558,37.682,-461.322597,-461.312188,-461.311244,-461.358199,9
113391,COC1CC1(CO)CO,3.1425,75.76,-0.2417,0.0588,0.3006,0.180499,37.51,-461.322957,-461.312621,-461.311677,-461.358304,9
113392,COC1CC1(CO)OC,2.6217,76.35,-0.2382,0.07,0.3082,0.179086,38.069,-461.312747,-461.302085,-461.301141,-461.348438,9
113393,OCC1CC1(CO)CO,2.8438,75.91,-0.2471,0.0564,0.3035,0.180981,37.934,-461.3279,-461.317478,-461.316534,-461.363463,9
113394,OCC1NC1(CO)CO,3.2717,71.9,-0.2482,0.0483,0.2964,0.169876,37.042,-477.37259,-477.362361,-477.361416,-477.408239,9
113395,OCC1OC1(CO)CO,1.7877,68.03,-0.2587,0.0549,0.3136,0.157581,35.813,-497.258397,-497.248481,-497.247537,-497.293776,9
113396,CCC1CC11C2CC1C2,0.0943,91.43,-0.2565,0.0941,0.3506,0.20631,34.274,-351.090636,-351.08198,-351.081036,-351.123963,9
113397,CCC1CC11C2CC1O2,2.0318,83.82,-0.2298,0.0848,0.3146,0.181656,33.271,-386.999712,-386.991138,-386.990194,-387.033079,9
113398,CCC1NC11C2CC1O2,2.647,80.36,-0.2338,0.0771,0.311,0.17034,32.447,-403.044551,-403.036134,-403.03519,-403.077845,9
113399,CCC1OC11C2CC1C2,1.6691,83.86,-0.2514,0.0974,0.3488,0.18249,32.695,-387.023446,-387.015049,-387.014105,-387.056636,9
113400,CCC1OC11C2CC1O2,3.2709,76.49,-0.2418,0.0758,0.3176,0.157687,31.693,-422.929218,-422.920908,-422.919964,-422.962421,9
113401,CCN1CC11C2CC1O2,1.6709,80.59,-0.2345,0.0816,0.3161,0.169871,32.36,-403.037213,-403.028827,-403.027883,-403.070344,9
113402,COC1CC11C2CC1C2,0.9104,85.09,-0.2406,0.0895,0.3301,0.182358,32.621,-387.002829,-386.994427,-386.993483,-387.035929,9
113403,COC1CC11C2CC1O2,2.3002,77.43,-0.2299,0.079,0.3089,0.157657,31.636,-422.911403,-422.903073,-422.902129,-422.944571,9
113404,COC1CC11C2CN1C2,1.3561,81.41,-0.2316,0.0759,0.3075,0.170545,31.931,-403.028811,-403.020495,-403.019551,-403.061859,9
113405,OCC1CC11C2CC1C2,1.3137,84.12,-0.2551,0.0745,0.3295,0.183046,32.895,-387.011656,-387.003271,-387.002326,-387.044731,9
113406,OCC1CC11C2CC1O2,2.621,76.26,-0.2306,0.0641,0.2948,0.15852,31.87,-422.921029,-422.912771,-422.911827,-422.954058,9
113407,OCC1CC11C2CN1C2,2.7143,80.43,-0.227,0.0689,0.2959,0.171295,32.154,-403.038236,-403.029962,-403.029018,-403.071205,9
113408,OCC1NC11C2CC1C2,2.4059,80.07,-0.2425,0.0743,0.3169,0.172274,31.723,-403.059173,-403.051116,-403.050172,-403.092049,9
113409,OCC1NC11C2CC1O2,1.9595,72.76,-0.2406,0.0694,0.31,0.147417,30.78,-438.966299,-438.958304,-438.957359,-438.999242,9
113410,OCC1OC11C2CC1C2,2.139,76.27,-0.2583,0.076,0.3343,0.159411,31.125,-422.944259,-422.936238,-422.935293,-422.977201,9
113411,OCC1OC11C2CC1N2,1.084,72.75,-0.243,0.0685,0.3115,0.147908,30.5,-438.976478,-438.968513,-438.967569,-439.009435,9
113412,OCC1OC11C2CC1O2,2.3232,69.01,-0.2484,0.0675,0.3159,0.134536,30.152,-458.849585,-458.84164,-458.840696,-458.882555,9
113413,CCC1CC11CC(=N)O1,2.8989,82.38,-0.2459,0.0294,0.2753,0.170017,33.971,-403.139491,-403.130477,-403.129533,-403.173543,9
113414,CCC1CC11CC(=O)C1,2.8928,84.33,-0.2404,-0.0194,0.221,0.180436,35.202,-387.091348,-387.081962,-387.081018,-387.126363,9
113415,CCC1CC11CC(=O)N1,3.8758,81.55,-0.2361,0.0379,0.274,0.169803,34.687,-403.160653,-403.151349,-403.150405,-403.19519,9
113416,CCC1CC11CC(=O)O1,4.2554,77.01,-0.2689,0.0117,0.2806,0.158021,32.94,-423.044093,-423.035258,-423.034314,-423.078006,9
113417,CCC1NC11CC(=O)C1,2.6727,80.84,-0.2406,-0.0244,0.2162,0.1691,34.422,-403.135514,-403.126287,-403.125343,-403.170265,9
113418,CCC1OC11CC(=O)C1,2.5245,77.11,-0.2453,-0.0286,0.2167,0.156194,33.799,-423.020332,-423.011184,-423.01024,-423.054962,9
113419,CCN1CC12CC(=O)C2,2.6873,81.34,-0.2348,-0.0237,0.2111,0.168554,34.342,-403.127621,-403.118462,-403.117518,-403.16208,9
113420,COC1CC11CC(=N)O1,2.1154,75.09,-0.2384,0.0258,0.2643,0.145921,32.392,-439.04978,-439.041005,-439.040061,-439.083624,9
113421,COC1CC11CC(=O)C1,2.3266,77.18,-0.2421,-0.0213,0.2208,0.156476,33.555,-423.00328,-422.994176,-422.993232,-423.037981,9
113422,COC1CC11CC(=O)N1,3.2656,74.32,-0.2298,0.0343,0.264,0.145755,33.095,-439.071269,-439.062197,-439.061253,-439.105641,9
113423,COC1CC11CC(=O)O1,3.3273,69.88,-0.2516,0.0078,0.2594,0.133939,31.354,-458.954282,-458.945691,-458.944746,-458.98797,9
113424,OCC1CC11CC(=N)O1,2.0395,74.6,-0.2541,0.0205,0.2746,0.146616,32.675,-439.059657,-439.050921,-439.049977,-439.093488,9
113425,OCC1CC11CC(=O)C1,3.95,76.89,-0.2376,-0.0161,0.2215,0.157216,33.786,-423.012327,-423.003283,-423.002339,-423.046805,9
113426,OCC1CC11CC(=O)N1,4.6309,73.86,-0.2382,0.038,0.2762,0.146558,33.332,-439.08135,-439.072329,-439.071385,-439.115613,9
113427,OCC1CC11CC(=O)O1,4.1757,69.34,-0.2691,0.0117,0.2808,0.134787,31.55,-458.965066,-458.956548,-458.955603,-458.998651,9
113428,OCC1NC11CC(=O)C1,1.8017,73.2,-0.2473,-0.0308,0.2165,0.146167,32.781,-439.05669,-439.047871,-439.046926,-439.091128,9
113429,OCC1OC11CC(=O)C1,0.8602,69.58,-0.2516,-0.0347,0.2169,0.133036,32.295,-458.940191,-458.931399,-458.930454,-458.974567,9
113430,CC1CC2(C1)NC2CO,2.5191,82.78,-0.2411,0.0755,0.3166,0.194034,35.952,-404.311825,-404.302322,-404.301377,-404.34669,9
113431,CC1CC2(C1)OC2CO,2.3019,79.04,-0.2577,0.0655,0.3232,0.181047,35.408,-424.196423,-424.186959,-424.186014,-424.231255,9
113432,CC1CC2(CC2CO)C1,1.2115,87.14,-0.2498,0.0741,0.3239,0.204684,37.214,-388.265523,-388.255626,-388.254682,-388.300876,9
113433,CC1CC2(CC2CO)O1,0.3344,79.28,-0.2216,0.0667,0.2884,0.180996,35.631,-424.1929,-424.183345,-424.182401,-424.227893,9
113434,CCC1CC11CC(C)C1,0.1584,94.74,-0.2504,0.09,0.3404,0.228185,38.477,-352.344752,-352.334661,-352.333717,-352.379948,9
113435,CCC1CC11CC(C)O1,1.5333,87.28,-0.2192,0.0877,0.307,0.20401,37.093,-388.27166,-388.261762,-388.260818,-388.306896,9
113436,CCC1CC11CC(O)C1,1.4929,87.03,-0.2554,0.0786,0.334,0.204764,37.237,-388.269489,-388.25972,-388.258775,-388.304309,9
113437,CCC1NC11CC(O)C1,2.0353,83.54,-0.2373,0.0738,0.3111,0.193336,36.496,-404.313953,-404.304294,-404.30335,-404.34879,9
113438,CCC1NC11CN(C)C1,1.0754,88.63,-0.2125,0.076,0.2885,0.205163,36.6,-384.422505,-384.412698,-384.411754,-384.457365,9
113439,CCC1OC11CC(C)C1,1.7264,86.65,-0.2525,0.0767,0.3293,0.204057,36.974,-388.27604,-388.266181,-388.265237,-388.311227,9
113440,CCC1OC11CC(O)C1,1.6747,79.76,-0.2532,0.0672,0.3204,0.180418,35.772,-424.199316,-424.189723,-424.188779,-424.23435,9
113441,CCC1OC11CN(C)C1,2.3023,84.61,-0.2132,0.0838,0.297,0.192288,35.964,-404.306624,-404.296866,-404.295922,-404.341536,9
113442,CCN1CC11CC(O)C1,1.233,83.9,-0.2267,0.0753,0.302,0.192908,36.366,-404.306912,-404.297339,-404.296395,-404.341452,9
113443,CN1CC2(C1)NC2CO,2.3648,80.9,-0.2184,0.0682,0.2865,0.182259,34.947,-420.344108,-420.33471,-420.333765,-420.37865,9
113444,CN1CC2(C1)OC2CO,2.1394,77.03,-0.2191,0.0702,0.2893,0.169213,34.411,-440.226983,-440.21761,-440.216666,-440.261576,9
113445,COC1CC11CC(C)C1,1.1315,86.92,-0.2308,0.0761,0.3069,0.204201,36.79,-388.256125,-388.246305,-388.245361,-388.29136,9
113446,COC1CC11CC(C)O1,1.4861,79.95,-0.2134,0.0722,0.2855,0.180165,35.412,-424.182281,-424.172698,-424.171754,-424.217061,9
113447,COC1CC11CC(O)C1,1.6674,79.74,-0.2345,0.0726,0.3071,0.180812,35.607,-424.180823,-424.171324,-424.17038,-424.21533,9
113448,OCC1CC11CC(O)C1,3.044,79.33,-0.2376,0.057,0.2945,0.182202,35.215,-424.192799,-424.183793,-424.182849,-424.226142,9
113449,OCC1NC11CC(O)C1,1.6947,75.89,-0.2444,0.0668,0.3112,0.170383,34.858,-440.235816,-440.226553,-440.225609,-440.270391,9
113450,OCC1OC11CC(O)C1,2.376,72.56,-0.2583,0.0581,0.3164,0.157206,34.384,-460.119756,-460.110467,-460.109523,-460.15452,9
113451,CCC1CC11CC2CC12,0.1995,90.58,-0.2358,0.0968,0.3326,0.205735,35.213,-351.116422,-351.107417,-351.106473,-351.150232,9
113452,CCC1CC11CC2NC12,1.5038,87.35,-0.2214,0.0847,0.3061,0.194372,34.427,-367.153329,-367.144466,-367.143522,-367.187047,9
113453,CCC1CC11CC2OC12,1.7478,83.25,-0.2459,0.0916,0.3375,0.181588,33.702,-387.037332,-387.02856,-387.027616,-387.070986,9
113454,CCC1CC11CN2CC12,1.7264,86.75,-0.2226,0.0826,0.3052,0.194308,34.196,-367.15314,-367.144302,-367.143358,-367.186823,9
113455,CCC1CC11OC2CC12,1.4738,83.58,-0.2236,0.0807,0.3043,0.18152,33.817,-387.032609,-387.023885,-387.022941,-387.066104,9
113456,CCC1NC11CC2NC12,2.0007,83.92,-0.2272,0.0758,0.303,0.183078,33.613,-383.197746,-383.18904,-383.188096,-383.231327,9
113457,CCC1NC11CC2OC12,1.0621,79.88,-0.2406,0.0751,0.3156,0.170283,32.869,-403.0812,-403.072589,-403.071645,-403.114748,9
113458,CCC1NC11CN2CC12,2.2376,83.45,-0.2213,0.0728,0.2941,0.182938,33.402,-383.197655,-383.188974,-383.188029,-383.231194,9
113459,CCC1OC11CC2CC12,1.5933,83.38,-0.2476,0.0863,0.334,0.181802,33.639,-387.04723,-387.038496,-387.037552,-387.08081,9
113460,CCC1OC11CC2NC12,1.2359,79.98,-0.2329,0.072,0.3048,0.170292,32.929,-403.083213,-403.074592,-403.073647,-403.116752,9
113461,CCC1OC11CC2OC12,0.6525,75.96,-0.252,0.075,0.327,0.157467,32.193,-422.965935,-422.957399,-422.956455,-422.999465,9
113462,CCC1OC11CN2CC12,2.5334,79.68,-0.2342,0.0781,0.3124,0.170105,32.724,-403.082649,-403.074028,-403.073084,-403.116252,9
113463,CCN1CC11CC2NC12,2.0073,84.15,-0.2221,0.0795,0.3016,0.182712,33.428,-383.190054,-383.181455,-383.180511,-383.22333,9
113464,CCN1CC11CC2OC12,2.4542,80.06,-0.2279,0.0856,0.3136,0.169751,32.766,-403.073499,-403.064933,-403.063989,-403.106914,9
113465,COC1CC11CC2CC12,0.9913,84.14,-0.2342,0.093,0.3272,0.181909,33.511,-387.028795,-387.020082,-387.019138,-387.062259,9
113466,COC1CC11CC2CN12,1.0606,80.32,-0.2308,0.0806,0.3115,0.170193,32.683,-403.068263,-403.059678,-403.058734,-403.101586,9
113467,COC1CC11CC2NC12,2.0118,80.03,-0.2203,0.0815,0.3017,0.170634,32.695,-403.065597,-403.057076,-403.056132,-403.098788,9
113468,COC1CC11CC2OC12,1.1251,75.9,-0.2353,0.0833,0.3186,0.15789,31.935,-422.949217,-422.940795,-422.939851,-422.982401,9
113469,COC1CC11CN2CC12,2.3802,80.3,-0.2233,0.0851,0.3084,0.17027,32.601,-403.065297,-403.0567,-403.055756,-403.098742,9
113470,COC1CC11OC2CC12,2.1372,77.3,-0.225,0.0684,0.2934,0.15733,32.227,-422.940417,-422.931923,-422.930979,-422.973706,9
113471,OCC1CC11CC2CC12,1.2301,83.12,-0.2355,0.0738,0.3093,0.182672,33.728,-387.03753,-387.028871,-387.027927,-387.070897,9
113472,OCC1CC11CC2CN12,0.7542,79.0,-0.2289,0.0658,0.2947,0.171173,32.832,-403.078087,-403.06962,-403.068676,-403.111185,9
113473,OCC1CC11CC2NC12,1.4882,80.22,-0.225,0.0775,0.3024,0.170931,33.152,-403.07296,-403.064315,-403.063371,-403.10649,9
113474,OCC1CC11CC2OC12,1.6545,76.13,-0.25,0.075,0.325,0.15813,32.42,-422.956776,-422.948214,-422.94727,-422.990319,9
113475,OCC1CC11CN2CC12,2.6767,78.91,-0.2238,0.066,0.2898,0.171192,32.791,-403.074561,-403.066034,-403.06509,-403.107903,9
113476,OCC1CC11OC2CC12,2.7255,75.33,-0.2358,0.0667,0.3024,0.159043,31.76,-422.956837,-422.948762,-422.947817,-422.989484,9
113477,OCC1NC11CC2CC12,2.6303,79.51,-0.2344,0.0769,0.3113,0.171714,32.651,-403.08365,-403.075254,-403.074309,-403.116945,9
113478,OCC1NC11CC2NC12,3.5345,76.24,-0.2337,0.0691,0.3029,0.160098,31.983,-419.119676,-419.111373,-419.110429,-419.152955,9
113479,OCC1NC11CC2OC12,2.455,72.25,-0.2475,0.0668,0.3144,0.147299,31.244,-439.002763,-438.99455,-438.993606,-439.036014,9
113480,OCC1NC11CN2CC12,1.7291,75.83,-0.2289,0.0647,0.2936,0.160003,31.745,-419.119308,-419.111031,-419.110086,-419.15256,9
113481,OCC1OC11CC2CC12,2.3199,75.81,-0.2518,0.0763,0.3281,0.15872,32.083,-422.967899,-422.959535,-422.958591,-423.001224,9
113482,OCC1OC11CC2NC12,2.7993,72.42,-0.2393,0.0653,0.3045,0.147184,31.39,-439.003744,-438.995489,-438.994544,-439.037024,9
113483,OCC1OC11CC2OC12,1.7955,68.46,-0.2599,0.0662,0.326,0.134346,30.658,-458.886118,-458.87795,-458.877006,-458.919364,9
113484,OCC1OC11CN2CC12,1.5768,72.18,-0.2405,0.0676,0.3081,0.147008,31.171,-439.002872,-438.994631,-438.993687,-439.03617,9
113485,CCC1CC11CC=CC1,0.1415,91.3,-0.2311,0.0327,0.2638,0.206191,35.201,-351.161941,-351.152785,-351.151841,-351.196336,9
113486,CCC1CC11CN=CO1,1.92,79.88,-0.2327,0.0254,0.258,0.171219,32.555,-403.1534,-403.144665,-403.143721,-403.187386,9
113487,CCC1OC11CC=CC1,1.6781,84.15,-0.2422,0.0256,0.2678,0.181955,33.805,-387.093809,-387.084855,-387.083911,-387.128084,9
113488,COC1CC11CC=CC1,1.0194,83.92,-0.2296,0.0288,0.2584,0.182482,33.46,-387.075542,-387.066796,-387.065852,-387.109137,9
113489,COC1CC11CN=CO1,1.5222,72.68,-0.2285,0.0212,0.2497,0.147341,30.871,-439.064943,-439.056539,-439.055595,-439.098457,9
113490,OCC1CC11CC=CC1,1.3728,84.14,-0.2341,0.0301,0.2642,0.182772,33.921,-387.081171,-387.07225,-387.071306,-387.11526,9
113491,OCC1CC11CN=CO1,1.5761,72.1,-0.2416,0.0155,0.2571,0.147978,31.168,-439.073937,-439.065533,-439.064589,-439.107603,9
113492,OCC1NC11CC=CC1,2.3369,80.16,-0.2394,0.0224,0.2618,0.172009,32.736,-403.129361,-403.120779,-403.119834,-403.163226,9
113493,OCC1OC11CC=CC1,2.0925,76.57,-0.2482,0.0199,0.2682,0.158906,32.262,-423.014243,-423.005676,-423.004732,-423.048119,9
113494,CCC1CC11CCC1=O,2.9711,85.64,-0.2334,-0.0151,0.2182,0.181242,34.895,-387.097821,-387.088395,-387.087451,-387.132581,9
113495,CCC1CC11CNC1=O,3.6504,81.49,-0.244,0.0357,0.2797,0.170435,34.262,-403.163338,-403.153875,-403.152931,-403.198303,9
113496,CCC1CC11COC1=N,2.7784,82.01,-0.2533,0.0274,0.2807,0.170679,33.619,-403.139886,-403.130838,-403.129894,-403.174021,9
113497,CCC1CC11COC1=O,4.479,76.89,-0.268,0.0103,0.2783,0.158779,32.516,-423.04495,-423.036066,-423.035121,-423.07903,9
113498,CCC1CC11NCC1=O,2.472,82.23,-0.2307,-0.0214,0.2093,0.169876,34.181,-403.133338,-403.124057,-403.123112,-403.168002,9
113499,CCC1CC11OCC1=O,1.5274,78.84,-0.2453,-0.0286,0.2167,0.157075,33.34,-423.012651,-423.003525,-423.002581,-423.047103,9
113500,CCC1NC11CCC1=O,2.1067,82.55,-0.2423,-0.0278,0.2145,0.17004,33.984,-403.14138,-403.132148,-403.131204,-403.1759,9
113501,CCC1NC11CNC1=O,2.7485,78.15,-0.2481,0.0226,0.2707,0.159226,33.376,-419.207411,-419.198149,-419.197205,-419.242098,9
113502,CCC1NC11COC1=N,1.6956,78.75,-0.2543,0.0137,0.268,0.15936,32.781,-419.184087,-419.175171,-419.174227,-419.218227,9
113503,CCC1NC11COC1=O,3.3824,73.75,-0.2699,-0.004,0.2659,0.147421,31.682,-439.087814,-439.079067,-439.078123,-439.121879,9
113504,CCC1OC11CCC1=O,3.4843,78.35,-0.2409,-0.0366,0.2042,0.156936,33.431,-423.020078,-423.010882,-423.009938,-423.054719,9
113505,CCC1OC11CNC1=N,3.8719,79.37,-0.236,0.0156,0.2515,0.158515,33.618,-419.180339,-419.171232,-419.170288,-419.214449,9
113506,CCC1OC11CNC1=O,4.232,74.29,-0.2468,0.0128,0.2596,0.146398,32.693,-439.086453,-439.077353,-439.076409,-439.120809,9
113507,CCC1OC11COC1=N,3.057,75.05,-0.2685,0.0033,0.2719,0.14641,32.124,-439.062861,-439.054047,-439.053103,-439.09686,9
113508,CCC1OC11COC1=O,4.4301,69.92,-0.2727,-0.0147,0.2581,0.134488,31.047,-458.966256,-458.957604,-458.95666,-459.000192,9
113509,CCN1CC11CCC1=O,3.7448,82.58,-0.2281,-0.0257,0.2023,0.16924,34.044,-403.128531,-403.119308,-403.118364,-403.162985,9
113510,CCN1CC11CNC1=O,4.5372,78.5,-0.2322,0.0238,0.2561,0.158559,33.348,-419.194614,-419.18546,-419.184516,-419.228867,9
113511,CCN1CC11COC1=N,3.43,79.18,-0.2445,0.0155,0.26,0.158664,32.737,-419.171021,-419.162185,-419.161241,-419.204829,9
113512,CCN1CC11COC1=O,4.9477,73.96,-0.2512,-0.0022,0.249,0.146756,31.665,-439.075578,-439.066902,-439.065958,-439.109323,9
113513,COC1CC11CCC1=O,2.4757,78.63,-0.2312,-0.0166,0.2145,0.157267,33.272,-423.009592,-423.000438,-422.999494,-423.044037,9
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113562,CCC1CC11CCC=C1,0.2053,93.52,-0.2148,0.0309,0.2457,0.20637,35.341,-351.163882,-351.154663,-351.153719,-351.198216,9
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113565,CCC1NC11CCC=C1,1.2529,90.54,-0.2181,0.0187,0.2368,0.195133,34.485,-367.210499,-367.20143,-367.200486,-367.244742,9
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113569,COC1CC11OCC=C1,1.7107,80.75,-0.2102,0.0149,0.2251,0.157819,32.313,-422.991541,-422.982824,-422.98188,-423.025342,9
113570,OCC1CC11CCC=C1,1.4391,86.13,-0.2188,0.028,0.2469,0.182955,34.054,-387.083023,-387.074036,-387.073092,-387.117127,9
113571,OCC1CC11COC=N1,2.424,73.81,-0.2308,0.02,0.2508,0.147963,31.224,-439.073399,-439.064879,-439.063935,-439.107217,9
113572,OCC1CC11OCC=C1,2.4757,79.51,-0.214,0.0116,0.2256,0.158764,32.561,-423.004886,-422.996211,-422.995267,-423.038677,9
113573,OCC1NC11CCC=C1,2.3818,82.6,-0.2266,0.0112,0.2378,0.172222,32.837,-403.132192,-403.123535,-403.122591,-403.166129,9
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113730,CCC1OC1C(N)C#N,3.0411,76.21,-0.2741,0.0213,0.2953,0.158293,35.243,-419.191491,-419.181533,-419.180589,-419.227574,9
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113732,CCC1OC1C(O)C#N,4.2178,73.47,-0.2818,0.0002,0.282,0.145196,34.735,-439.068814,-439.058865,-439.057921,-439.104963,9
113733,CCN1CC1C(C)C#C,1.0273,88.77,-0.2182,0.0498,0.268,0.191596,38.545,-367.149018,-367.138576,-367.137632,-367.184664,9
113734,CCN1CC1C(C)C#N,2.8371,83.65,-0.2337,0.0312,0.2649,0.181311,36.473,-383.257748,-383.247631,-383.246687,-383.293338,9
113735,CCN1CC1C(N)C#N,1.6892,80.33,-0.235,0.0183,0.2533,0.170489,35.984,-399.299581,-399.289586,-399.288642,-399.335093,9
113736,CCN1CC1C(O)C#C,1.1084,83.21,-0.2292,0.027,0.2562,0.167934,37.348,-403.073172,-403.062922,-403.061978,-403.108702,9
113737,CCN1CC1C(O)C#N,2.9224,78.03,-0.2467,0.0067,0.2534,0.157591,35.318,-419.179169,-419.16928,-419.168335,-419.214504,9
113738,COC1CC1C(C)C#C,1.5528,85.76,-0.2393,0.0563,0.2956,0.17932,37.933,-387.030076,-387.019683,-387.018738,-387.065733,9
113739,COC1CC1C(C)C#N,4.8442,80.48,-0.2562,0.0384,0.2946,0.169129,35.809,-403.139665,-403.129638,-403.128694,-403.175145,9
113740,COC1CC1C(N)C#N,2.8147,76.04,-0.2578,0.0343,0.2921,0.158538,35.118,-419.180839,-419.171014,-419.17007,-419.216092,9
113741,COC1CC1C(O)C#C,1.8575,78.82,-0.2421,0.0315,0.2737,0.156106,36.534,-422.954224,-422.944235,-422.943291,-422.989176,9
113742,COC1CC1C(O)C#N,3.9948,73.64,-0.2601,0.0115,0.2715,0.145793,34.474,-439.061135,-439.051509,-439.050565,-439.095915,9
113743,NC(C#N)C1CC1CO,1.8311,76.56,-0.2681,0.0263,0.2945,0.158863,35.705,-419.187117,-419.177102,-419.176158,-419.222869,9
113744,NC(C#N)C1NC1CO,3.2665,72.92,-0.2559,0.0211,0.277,0.147535,34.816,-435.229009,-435.219174,-435.218229,-435.264688,9
113745,NC(C#N)C1OC1CO,2.0773,69.68,-0.2698,0.0167,0.2865,0.135275,33.769,-455.112608,-455.103084,-455.10214,-455.147725,9
113746,OCC1CC1C(O)C#C,0.8017,78.6,-0.2605,0.0297,0.2902,0.156359,37.026,-422.958592,-422.948343,-422.947399,-422.994366,9
113747,OCC1CC1C(O)C#N,3.4606,73.37,-0.2733,0.0095,0.2828,0.146019,34.983,-439.065239,-439.055338,-439.054394,-439.10088,9
113748,OCC1NC1C(O)C#C,3.153,74.73,-0.2524,0.0227,0.2751,0.145484,35.852,-439.003127,-438.993134,-438.99219,-439.039125,9
113749,OCC1NC1C(O)C#N,2.9852,69.59,-0.2675,0.0018,0.2693,0.135145,33.819,-455.108923,-455.09931,-455.098366,-455.144666,9
113750,OCC1OC1C(O)C#C,2.2704,71.11,-0.2666,0.0155,0.2822,0.132329,35.306,-458.883818,-458.873796,-458.872852,-458.920097,9
113751,OCC1OC1C(O)C#N,2.6516,66.0,-0.2824,-0.0068,0.2756,0.121928,33.284,-474.988142,-474.978498,-474.977554,-475.024375,9
113752,CC(C=O)C1CC1CO,4.1315,79.66,-0.2476,-0.0424,0.2052,0.180787,36.281,-424.222695,-424.212792,-424.211847,-424.257793,9
113753,CC(C=O)C1NC1CO,3.8765,76.1,-0.2517,-0.027,0.2247,0.168746,36.028,-440.260339,-440.249999,-440.249055,-440.298116,9
113754,CC(C=O)C1OC1CO,2.5603,72.16,-0.2578,-0.0324,0.2254,0.156001,35.226,-460.143475,-460.133362,-460.132418,-460.179974,9
113755,CC(C=O)N1CC1CO,1.8309,76.51,-0.2332,-0.0437,0.1895,0.169157,35.32,-440.254311,-440.244691,-440.243747,-440.288622,9
113756,CCC1CC1C(C)C=O,2.8272,87.37,-0.2406,-0.0163,0.2244,0.203167,38.456,-388.295915,-388.285154,-388.28421,-388.332809,9
113757,CCC1CC1C(O)C=O,2.384,80.79,-0.2621,-0.0348,0.2273,0.180177,36.501,-424.224632,-424.214522,-424.213578,-424.260625,9
113758,CCC1CC1N(C)C=O,3.8402,84.31,-0.2357,0.0286,0.2643,0.193134,36.926,-404.363286,-404.353017,-404.352073,-404.399047,9
113759,CCC1CN1C(C)C=O,2.8039,83.98,-0.2376,-0.022,0.2156,0.191177,37.661,-404.329414,-404.318869,-404.317925,-404.365871,9
113760,CCC1NC1C(O)C=O,2.3982,77.37,-0.2531,-0.0354,0.2176,0.169041,35.579,-440.268079,-440.258155,-440.25721,-440.303941,9
113761,CCC1OC1C(C)C=O,3.0179,79.47,-0.2491,-0.02,0.2291,0.179409,36.688,-424.220846,-424.210489,-424.209545,-424.257093,9
113762,CCC1OC1C(O)C=O,1.847,73.57,-0.2708,-0.0422,0.2287,0.156152,34.851,-460.150011,-460.140169,-460.139225,-460.185914,9
113763,CCN1CC1C(C)C=O,1.833,84.44,-0.2297,-0.023,0.2067,0.191599,37.37,-404.327234,-404.316783,-404.315839,-404.363754,9
113764,CCN1CC1C(O)C=O,2.4413,78.52,-0.2366,-0.0415,0.1951,0.16825,35.578,-440.257884,-440.24798,-440.247036,-440.293512,9
113765,CN(C=O)C1CC1CO,3.8676,77.28,-0.2352,0.0297,0.2649,0.170139,35.457,-440.285471,-440.275675,-440.274731,-440.32034,9
113766,COC1CC1C(C)C=O,3.6741,80.63,-0.2367,-0.0154,0.2213,0.179142,36.799,-424.208859,-424.198404,-424.19746,-424.24537,9
113767,COC1CC1C(O)C=O,1.746,73.99,-0.2482,-0.0351,0.2132,0.156548,34.722,-460.140083,-460.130463,-460.129519,-460.174973,9
113768,COC1CC1N(C)C=O,4.4987,77.9,-0.2315,0.0295,0.261,0.169045,35.312,-440.272245,-440.262206,-440.261262,-440.307999,9
113769,OCC1CC1C(O)C=O,3.1762,73.12,-0.2534,-0.0457,0.2077,0.157818,34.434,-460.151017,-460.141689,-460.140745,-460.185521,9
113770,OCC1NC1C(O)C=O,1.3053,69.97,-0.2562,-0.0387,0.2175,0.145449,34.374,-476.186297,-476.176534,-476.17559,-476.222103,9
113771,OCC1OC1C(O)C=O,1.912,66.2,-0.2702,-0.0457,0.2245,0.132434,33.693,-496.06713,-496.057422,-496.056478,-496.103085,9
113772,CC1(CC1)C1CC1CO,1.4329,85.94,-0.2529,0.0728,0.3257,0.20511,37.662,-388.25716,-388.247398,-388.246454,-388.291774,9
113773,CC1(CC1)C1NC1CO,2.1705,81.94,-0.2438,0.0668,0.3106,0.193753,36.721,-404.302211,-404.292461,-404.291517,-404.337547,9
113774,CC1(CC1)C1OC1CO,1.9662,78.35,-0.2624,0.0759,0.3383,0.180803,36.116,-424.184926,-424.175237,-424.174293,-424.220169,9
113775,OCC1CN1C1(C)CC1,0.6878,82.46,-0.209,0.0717,0.2807,0.193068,36.835,-404.290149,-404.280674,-404.27973,-404.323948,9
113776,CC1(CN1)C1NC1CO,1.3311,78.55,-0.2453,0.0679,0.3132,0.182712,35.697,-420.345449,-420.335914,-420.334969,-420.380489,9
113777,CC1(CN1)C1OC1CO,2.0271,74.71,-0.2504,0.0675,0.3179,0.169397,35.222,-440.227735,-440.218111,-440.217167,-440.263553,9
113778,CC1(CO1)C1CC1CO,2.5775,78.11,-0.2504,0.0655,0.3159,0.180973,36.024,-424.183363,-424.173738,-424.172794,-424.218754,9
113779,CC1(CO1)C1NC1CO,0.6761,74.8,-0.251,0.0615,0.3125,0.169652,35.131,-440.229012,-440.219472,-440.218528,-440.264326,9
113780,CC1(CO1)C1OC1CO,1.1621,71.01,-0.2675,0.0639,0.3314,0.15646,34.589,-460.11065,-460.101084,-460.10014,-460.14617,9
113781,CCC1CC1C1(C)CC1,0.0051,93.0,-0.2416,0.085,0.3266,0.228142,39.14,-352.335202,-352.324998,-352.324053,-352.370582,9
113782,CCC1CC1C1(C)CO1,1.8707,85.63,-0.2519,0.081,0.3329,0.203897,37.623,-388.26267,-388.252628,-388.251683,-388.298217,9
113783,CCC1CC1C1(O)CC1,1.3308,86.99,-0.2415,0.0746,0.3162,0.204586,37.933,-388.263079,-388.253168,-388.252224,-388.298037,9
113784,CCC1CN1C1(C)CC1,1.0673,90.28,-0.2095,0.083,0.2925,0.215924,38.639,-368.364846,-368.354828,-368.353884,-368.399415,9
113785,CCC1NC1C1(C)CN1,2.6965,86.01,-0.2304,0.0688,0.2992,0.205925,37.219,-384.429955,-384.420061,-384.419117,-384.464808,9
113786,CCC1NC1C1(C)CO1,2.6551,82.85,-0.2448,0.0719,0.3167,0.192864,36.628,-404.309465,-404.299629,-404.298685,-404.344383,9
113787,CCC1NC1C1(O)CC1,2.4833,83.47,-0.2271,0.0661,0.2932,0.193631,36.633,-404.312394,-404.302857,-404.301913,-404.346903,9
113788,CCC1OC1C1(C)CC1,1.5697,85.75,-0.2524,0.0868,0.3392,0.203946,37.594,-388.264376,-388.254343,-388.253399,-388.299778,9
113789,CCC1OC1C1(C)CN1,1.8281,82.01,-0.2413,0.0771,0.3184,0.193026,36.58,-404.311907,-404.30206,-404.301116,-404.346716,9
113790,CCC1OC1C1(C)CO1,2.3658,78.31,-0.2633,0.0765,0.3397,0.179625,36.096,-424.190657,-424.180743,-424.179799,-424.226432,9
113791,CCC1OC1C1(O)CC1,1.4174,79.79,-0.2406,0.0839,0.3244,0.180658,36.123,-424.194604,-424.185059,-424.184114,-424.22919,9
113792,CCN1CC1C1(C)CC1,1.2385,90.24,-0.2175,0.0857,0.3032,0.216281,38.256,-368.370279,-368.360235,-368.35929,-368.405346,9
113793,CCN1CC1C1(C)CN1,0.863,86.6,-0.2238,0.0784,0.3021,0.204894,37.389,-384.412359,-384.402407,-384.401462,-384.447593,9
113794,CCN1CC1C1(C)CO1,2.0322,82.76,-0.2275,0.0799,0.3074,0.192002,36.714,-404.29636,-404.286486,-404.285541,-404.331538,9
113795,CCN1CC1C1(O)CC1,1.6133,83.64,-0.2153,0.0736,0.2889,0.192732,36.98,-404.299201,-404.289501,-404.288557,-404.333868,9
113796,COC1CC1C1(C)CC1,1.2571,86.67,-0.2411,0.0848,0.3259,0.204242,37.453,-388.251568,-388.241639,-388.240695,-388.286482,9
113797,COC1CC1C1(C)CO1,2.7758,79.34,-0.2458,0.0807,0.3266,0.179976,35.947,-424.176875,-424.167058,-424.166114,-424.212482,9
113798,COC1CC1C1(O)CC1,2.3535,80.22,-0.2321,0.0746,0.3067,0.18103,35.786,-424.182383,-424.173045,-424.1721,-424.216464,9
113799,OCC1CC1C1(O)CC1,1.9046,79.82,-0.2474,0.0695,0.317,0.180965,36.761,-424.182281,-424.172508,-424.171564,-424.21727,9
113800,OCC1NC1C1(O)CC1,2.7987,75.9,-0.236,0.0603,0.2963,0.170502,35.24,-440.233546,-440.224306,-440.223361,-440.267862,9
113801,OCC1OC1C1(O)CC1,1.7771,72.33,-0.2502,0.0683,0.3185,0.157432,34.758,-460.114598,-460.105344,-460.1044,-460.148961,9
113802,CC1CC1C1CC1CO,1.3587,87.57,-0.2441,0.079,0.323,0.204756,37.703,-388.256879,-388.246674,-388.24573,-388.292936,9
113803,CC1CC1C1NC1CO,2.3622,83.75,-0.2412,0.0699,0.3111,0.194131,36.409,-404.303296,-404.293453,-404.292509,-404.339097,9
113804,CC1CC1C1OC1CO,2.272,80.25,-0.2597,0.0774,0.3371,0.181121,35.82,-424.186518,-424.176695,-424.175751,-424.222432,9
113805,CC1CC1N1CC1CO,1.6558,84.0,-0.2321,0.0738,0.3059,0.19321,36.52,-404.296103,-404.286345,-404.2854,-404.331205,9
113806,CC1CN1C1CC1CO,1.7049,84.44,-0.2229,0.0828,0.3057,0.192742,36.801,-404.293981,-404.283956,-404.283012,-404.329705,9
113807,CC1NC1C1NC1CO,1.9519,80.28,-0.2418,0.0658,0.3075,0.182828,35.565,-420.346442,-420.336723,-420.335779,-420.382225,9
113808,CC1NC1C1OC1CO,3.1909,75.44,-0.2523,0.0624,0.3147,0.169808,34.941,-440.227708,-440.218084,-440.21714,-440.263212,9
113809,CC1OC1C1CC1CO,1.0541,80.6,-0.2533,0.0751,0.3284,0.180714,36.084,-424.185367,-424.175385,-424.174441,-424.221379,9
113810,CC1OC1C1NC1CO,3.5862,75.55,-0.2486,0.0616,0.3102,0.169853,34.864,-440.229116,-440.219499,-440.218555,-440.265212,9
113811,CC1OC1C1OC1CO,3.0288,71.63,-0.2621,0.0705,0.3326,0.156866,34.247,-460.11116,-460.101606,-460.100662,-460.146631,9
113812,CCC1CC1C1CC1C,0.0555,94.76,-0.2393,0.0884,0.3277,0.228199,38.98,-352.337508,-352.327093,-352.326148,-352.373729,9
113813,CCC1CC1C1CC1O,1.416,87.39,-0.2395,0.0808,0.3203,0.204727,37.639,-388.260172,-388.250147,-388.249203,-388.2957,9
113814,CCC1CC1C1CN1C,1.3321,91.58,-0.2156,0.0857,0.3013,0.216541,37.941,-368.369375,-368.359142,-368.358198,-368.40537,9
113815,CCC1CC1C1OC1C,1.7035,87.85,-0.2504,0.0865,0.3369,0.204128,37.383,-388.266014,-388.255811,-388.254867,-388.302156,9
113816,CCC1CC1N1CC1C,1.2281,91.77,-0.2212,0.0887,0.3099,0.216173,38.061,-368.374408,-368.364194,-368.36325,-368.410212,9
113817,CCC1CN1C1CC1C,1.2123,91.8,-0.2208,0.0887,0.3094,0.216219,38.065,-368.374259,-368.364029,-368.363085,-368.410022,9
113818,CCC1CN1C1CC1O,3.1142,84.06,-0.2226,0.0813,0.3039,0.192977,36.335,-404.298219,-404.288551,-404.287606,-404.333347,9
113819,CCC1NC1C1CN1C,2.3895,88.28,-0.2185,0.0717,0.2902,0.205259,37.057,-384.412498,-384.402419,-384.401475,-384.448453,9
113820,CCC1NC1C1NC1C,0.0817,87.95,-0.2347,0.0729,0.3076,0.20574,37.225,-384.424856,-384.414722,-384.413777,-384.460987,9
113821,CCC1NC1C1OC1C,1.7283,84.4,-0.2475,0.0708,0.3183,0.192885,36.51,-404.308581,-404.298528,-404.297584,-404.344642,9
113822,CCC1OC1C1CC1C,1.6809,87.87,-0.2504,0.087,0.3374,0.204277,37.319,-388.265992,-388.255831,-388.254887,-388.302017,9
113823,CCC1OC1C1CC1O,3.0419,80.43,-0.2494,0.0752,0.3246,0.180695,36.02,-424.187998,-424.178195,-424.17725,-424.223563,9
113824,CCC1OC1C1CN1C,2.1672,84.79,-0.2273,0.0829,0.3102,0.19248,36.33,-404.296417,-404.286428,-404.285484,-404.332189,9
113825,CCC1OC1C1NC1C,1.7287,84.4,-0.2478,0.0712,0.3191,0.192905,36.502,-404.308424,-404.298364,-404.297419,-404.344571,9
113826,CCC1OC1C1OC1C,2.3869,79.16,-0.2581,0.078,0.3362,0.179999,35.699,-424.190295,-424.18039,-424.179446,-424.226246,9
113827,CCN1CC1C1CC1C,1.3052,91.78,-0.2156,0.0859,0.3015,0.216418,38.016,-368.37243,-368.362211,-368.361267,-368.408369,9
113828,CCN1CC1C1CC1O,2.2121,84.4,-0.2142,0.0763,0.2905,0.192881,36.706,-404.294995,-404.285127,-404.284183,-404.330387,9
113829,CCN1CC1C1CN1C,0.0696,88.69,-0.2109,0.0915,0.3024,0.204568,37.065,-384.403133,-384.39304,-384.392096,-384.438928,9
113830,CCN1CC1C1NC1C,2.3868,88.51,-0.2183,0.0722,0.2905,0.205024,37.201,-384.415422,-384.405306,-384.404362,-384.451343,9
113831,CCN1CC1C1OC1C,2.1651,85.0,-0.2272,0.0843,0.3114,0.192285,36.439,-404.299456,-404.28945,-404.288506,-404.335326,9
113832,CN1CC1C1CC1CO,2.4604,82.89,-0.2134,0.0674,0.2808,0.193875,36.234,-404.289118,-404.279521,-404.278576,-404.323735,9
113833,CN1CC1C1NC1CO,2.5514,80.65,-0.2251,0.0655,0.2906,0.182355,35.422,-420.333952,-420.324294,-420.32335,-420.369466,9
113834,CN1CC1C1OC1CO,2.0237,77.21,-0.2334,0.0736,0.3069,0.169296,34.845,-440.21669,-440.207037,-440.206093,-440.252299,9
113835,COC1CC1C1CC1C,1.0041,87.36,-0.2284,0.0854,0.3138,0.204376,37.237,-388.251658,-388.241612,-388.240668,-388.287098,9
113836,COC1CC1C1CC1O,2.1166,80.6,-0.2371,0.0823,0.3194,0.180724,35.935,-424.174705,-424.164951,-424.164007,-424.210083,9
113837,COC1CC1C1CN1C,2.6657,83.5,-0.2121,0.0813,0.2933,0.193021,36.096,-404.281281,-404.271495,-404.27055,-404.316182,9
113838,COC1CC1C1OC1C,1.4179,80.42,-0.2402,0.083,0.3231,0.18032,35.673,-424.180724,-424.170901,-424.169957,-424.216096,9
113839,COC1CC1N1CC1C,1.7705,83.93,-0.2052,0.0827,0.288,0.192623,36.351,-404.281899,-404.27215,-404.271206,-404.316467,9
113840,OCC1CC1C1CC1O,3.1127,78.66,-0.2147,0.0559,0.2707,0.182624,35.483,-424.182138,-424.173027,-424.172083,-424.215668,9
113841,OCC1CN1C1CC1O,3.9303,76.66,-0.219,0.0594,0.2785,0.169637,35.027,-440.218234,-440.208854,-440.20791,-440.252805,9
113842,OCC1NC1C1CC1O,3.0099,76.38,-0.2407,0.0745,0.3152,0.170589,35.07,-440.226532,-440.217057,-440.216113,-440.261881,9
113843,OCC1OC1C1CC1O,3.5432,72.87,-0.2574,0.0699,0.3272,0.157649,34.462,-460.108594,-460.099172,-460.098228,-460.143819,9
113844,CCC1CC1C1CCC1,0.0914,94.24,-0.2566,0.087,0.3435,0.22946,37.221,-352.339285,-352.329449,-352.328504,-352.374684,9
113845,CCC1CC1C1CCO1,1.6862,86.45,-0.2456,0.08,0.3256,0.205801,35.386,-388.26294,-388.253351,-388.252407,-388.298155,9
113846,CCC1CC1C1COC1,2.0259,86.3,-0.2408,0.0834,0.3242,0.205658,35.424,-388.257324,-388.247609,-388.246665,-388.293066,9
113847,CCC1CN1C1CCC1,1.1829,91.18,-0.2191,0.0835,0.3026,0.217491,36.377,-368.37549,-368.365821,-368.364877,-368.410655,9
113848,CCC1CN1C1COC1,2.8525,83.32,-0.2303,0.0779,0.3082,0.193576,34.601,-404.292214,-404.282621,-404.281677,-404.328061,9
113849,CCC1NC1C1CCO1,2.251,82.93,-0.2397,0.0707,0.3105,0.194588,34.454,-404.304763,-404.295324,-404.29438,-404.340024,9
113850,CCC1OC1C1CCC1,1.7369,87.21,-0.2546,0.0841,0.3387,0.205345,35.651,-388.266797,-388.257138,-388.256193,-388.302372,9
113851,CCC1OC1C1CCO1,1.6047,79.21,-0.2478,0.0743,0.3221,0.181763,33.72,-424.188634,-424.179262,-424.178318,-424.223955,9
113852,CCC1OC1C1COC1,2.1143,79.35,-0.2487,0.0797,0.3283,0.181542,33.809,-424.184005,-424.174445,-424.173501,-424.220275,9
113853,CCN1CC1C1CCC1,1.1863,91.29,-0.2193,0.0828,0.3022,0.217619,36.286,-368.373781,-368.364136,-368.363192,-368.408862,9
113854,CCN1CC1C1CCO1,2.1251,83.24,-0.2174,0.0763,0.2937,0.193924,34.466,-404.296432,-404.28698,-404.286036,-404.331614,9
113855,CCN1CC1C1COC1,1.7768,83.39,-0.2286,0.0773,0.3059,0.193724,34.506,-404.291234,-404.281673,-404.280728,-404.326898,9
113856,COC1CC1C1CCC1,1.0174,87.12,-0.2356,0.0811,0.3167,0.20548,35.566,-388.253085,-388.24357,-388.242626,-388.287947,9
113857,COC1CC1C1CCO1,1.7274,80.38,-0.2355,0.0864,0.3219,0.181598,33.881,-424.176241,-424.166817,-424.165873,-424.211655,9
113858,COC1CC1C1COC1,1.8856,79.2,-0.2409,0.0705,0.3114,0.181705,33.73,-424.171091,-424.161694,-424.16075,-424.206417,9
113859,OCC1CC1C1CCC1,1.3252,87.1,-0.256,0.078,0.334,0.206007,35.952,-388.258649,-388.249026,-388.248082,-388.293865,9
113860,OCC1CC1C1CCO1,2.0693,79.3,-0.2484,0.0784,0.3267,0.182299,34.175,-424.182655,-424.173231,-424.172286,-424.217815,9
113861,OCC1CC1C1COC1,1.5332,79.24,-0.2433,0.0726,0.3159,0.182233,34.131,-424.17643,-424.166944,-424.166,-424.21197,9
113862,OCC1CN1C1CCC1,2.1856,83.81,-0.216,0.063,0.2789,0.194217,35.035,-404.295133,-404.285756,-404.284812,-404.329781,9
113863,OCC1CN1C1COC1,3.634,76.03,-0.2269,0.0566,0.2835,0.170398,33.215,-440.212224,-440.202979,-440.202035,-440.247247,9
113864,OCC1NC1C1CCC1,2.2023,83.25,-0.2448,0.0717,0.3165,0.1953,34.691,-404.304782,-404.295469,-404.294524,-404.340106,9
113865,OCC1NC1C1CCO1,3.4853,75.35,-0.2429,0.065,0.3078,0.17165,32.934,-440.226625,-440.21755,-440.216606,-440.261544,9
113866,OCC1NC1C1COC1,1.4691,75.41,-0.2484,0.0649,0.3133,0.171397,32.904,-440.222191,-440.212928,-440.211984,-440.258428,9
113867,OCC1OC1C1CCC1,2.1625,79.64,-0.26,0.0781,0.3381,0.182347,34.081,-424.187185,-424.17792,-424.176976,-424.222411,9
113868,OCC1OC1C1CCO1,2.8834,71.76,-0.2529,0.0679,0.3207,0.15858,32.322,-460.109413,-460.100352,-460.099408,-460.144474,9
113869,OCC1OC1C1COC1,0.5421,71.87,-0.2538,0.0708,0.3246,0.158402,32.302,-460.104035,-460.094819,-460.093875,-460.140171,9
113870,CC#CCC1CC1CO,1.2267,88.94,-0.2409,0.0606,0.3015,0.18022,37.737,-387.045957,-387.035027,-387.034083,-387.084139,9
113871,CC#CCC1NC1CO,2.3125,85.1,-0.2419,0.058,0.2999,0.169508,36.482,-403.092283,-403.081706,-403.080761,-403.130388,9
113872,CC#CCC1OC1CO,2.0433,81.53,-0.2486,0.0514,0.3,0.156358,35.927,-422.974067,-422.963487,-422.962543,-423.01258,9
113873,CC#CCN1CC1CO,1.5401,83.98,-0.2205,0.0467,0.2672,0.168597,36.646,-403.075418,-403.064913,-403.063969,-403.112298,9
113874,CCC1CC1CC#CC,0.1134,96.13,-0.2383,0.0645,0.3028,0.203603,39.026,-351.126934,-351.115765,-351.114821,-351.165778,9
113875,CCC1CN1CC#CC,1.6942,90.97,-0.2205,0.0473,0.2678,0.191912,38.081,-367.158061,-367.147133,-367.146189,-367.196423,9
113876,CCC1OC1CC#CC,1.5509,89.21,-0.2431,0.0587,0.3018,0.179457,37.451,-387.053837,-387.042886,-387.041942,-387.092766,9
113877,CCN1CC1CC#CC,1.0484,91.96,-0.2226,0.0578,0.2804,0.191809,38.056,-367.161609,-367.150721,-367.149777,-367.199734,9
113878,COC1CC1CC#CC,1.1647,89.04,-0.2366,0.0668,0.3034,0.179643,37.334,-387.04131,-387.030447,-387.029503,-387.079797,9
113879,CC(=O)CC1CC1CO,1.8991,79.71,-0.2455,-0.0118,0.2337,0.179762,37.167,-424.228836,-424.218298,-424.217354,-424.266119,9
113880,CC(=O)CC1NC1CO,1.5465,76.27,-0.2441,-0.0141,0.23,0.168884,36.004,-440.273897,-440.263649,-440.262704,-440.310899,9
113881,CC(=O)CC1OC1CO,2.9224,72.81,-0.253,-0.019,0.234,0.155778,35.454,-460.154728,-460.144499,-460.143555,-460.191849,9
113882,CC(=O)CN1CC1CO,1.9798,77.06,-0.2207,-0.0295,0.1912,0.168826,35.498,-440.256843,-440.247136,-440.246191,-440.291888,9
113883,CC(=O)NC1CC1CO,3.0502,76.53,-0.2403,0.0288,0.2692,0.169154,36.576,-440.296889,-440.286437,-440.285493,-440.333811,9
113884,CC(=O)OC1CC1CO,2.6975,73.65,-0.2639,0.0141,0.278,0.156316,35.326,-460.174889,-460.164623,-460.163679,-460.212278,9
113885,CCC1CC1CC(C)=O,2.7782,87.37,-0.2352,-0.007,0.2283,0.203318,38.42,-388.305921,-388.295133,-388.294189,-388.343561,9
113886,CCC1CC1CC(N)=O,3.8287,83.48,-0.2346,0.0389,0.2736,0.192996,38.158,-404.379008,-404.368371,-404.367427,-404.416036,9
113887,CCC1CC1NC(C)=O,3.2715,83.76,-0.2377,0.0326,0.2704,0.192536,37.87,-404.377468,-404.366815,-404.365871,-404.41444,9
113888,CCC1CC1NC(N)=O,3.3436,79.81,-0.2399,0.055,0.2949,0.182558,37.114,-420.439358,-420.429291,-420.428347,-420.474949,9
113889,CCC1CC1OC(C)=O,1.786,80.14,-0.2629,0.0164,0.2793,0.179798,36.547,-424.256207,-424.245766,-424.244822,-424.293823,9
113890,CCC1CC1OC(N)=O,2.26,76.03,-0.259,0.056,0.315,0.169825,36.04,-440.320253,-440.310314,-440.30937,-440.356284,9
113891,CCC1CN1CC(C)=O,2.8972,84.13,-0.2304,-0.0075,0.2229,0.191176,37.624,-404.340166,-404.329506,-404.328562,-404.37748,9
113892,CCC1CN1CC(N)=O,3.7475,80.63,-0.2296,0.0418,0.2714,0.181607,36.854,-420.415942,-420.405725,-420.404781,-420.452162,9
113893,CCC1NC1CC(C)=O,2.0714,83.88,-0.2375,-0.0083,0.2292,0.191727,37.699,-404.352356,-404.341648,-404.340704,-404.389924,9
113894,CCC1NC1CC(N)=O,4.1366,80.33,-0.2324,0.0378,0.2703,0.182632,36.539,-420.426196,-420.416167,-420.415223,-420.462331,9
113895,CCC1[NH2+]C1CC([O-])=O,6.0166,76.33,-0.25,0.0261,0.2761,0.170985,34.219,-440.307048,-440.297649,-440.296704,-440.342387,9
113896,CCC1OC1CC(C)=O,3.4287,80.29,-0.2477,-0.0136,0.2341,0.178943,36.959,-424.234454,-424.223874,-424.22293,-424.271816,9
113897,CCC1OC1CC(N)=O,3.5729,76.58,-0.24,0.0311,0.2712,0.169606,36.008,-440.309039,-440.299009,-440.298065,-440.345413,9
113898,CCN1CC1CC(C)=O,3.448,83.81,-0.2215,-0.0133,0.2082,0.191057,37.631,-404.341563,-404.330929,-404.329985,-404.379111,9
113899,CCN1CC1CC(N)=O,2.802,79.88,-0.2349,0.0333,0.2682,0.18151,37.039,-420.412998,-420.40279,-420.401846,-420.449151,9
113900,C[NH2+]C1CC1CC([O-])=O,6.4179,75.79,-0.2388,0.035,0.2738,0.171524,33.794,-440.301576,-440.292442,-440.291498,-440.335788,9
113901,COC1CC1CC(C)=O,2.2586,80.3,-0.238,-0.0048,0.2333,0.178923,36.913,-424.222234,-424.211653,-424.210709,-424.259624,9
113902,COC1CC1CC(N)=O,4.8765,76.82,-0.2336,0.0422,0.2758,0.169139,36.423,-440.292594,-440.282339,-440.281395,-440.328939,9
113903,COC1CC1NC(C)=O,3.1207,78.87,-0.2255,0.0361,0.2616,0.168456,36.237,-440.290296,-440.279871,-440.278927,-440.327894,9
113904,COC1CC1NC(N)=O,3.8934,74.84,-0.2279,0.0623,0.2903,0.158385,35.611,-456.352449,-456.342575,-456.341631,-456.388213,9
113905,COC1CC1OC(C)=O,2.3798,73.43,-0.2506,0.02,0.2706,0.155726,34.918,-460.165657,-460.155537,-460.154593,-460.202226,9
113906,COC1CC1OC(N)=O,2.6944,69.58,-0.2482,0.0572,0.3053,0.145648,34.398,-476.229641,-476.219957,-476.219013,-476.265363,9
113907,NC(=O)CC1CC1CO,2.6997,76.39,-0.237,0.0364,0.2734,0.169596,36.856,-440.298121,-440.287719,-440.286775,-440.334902,9
113908,NC(=O)CC1NC1CO,3.0487,72.7,-0.2387,0.0305,0.2692,0.15965,35.021,-456.346612,-456.336958,-456.336014,-456.382308,9
113909,NC(=O)CC1OC1CO,2.0848,69.08,-0.2458,0.0239,0.2697,0.146435,34.593,-476.22826,-476.218568,-476.217624,-476.264208,9
113910,NC(=O)CN1CC1CO,4.9209,73.03,-0.229,0.0442,0.2732,0.158357,35.429,-456.335863,-456.326028,-456.325083,-456.371621,9
113911,NC(=O)NC1CC1CO,3.524,72.65,-0.2405,0.0521,0.2926,0.159159,35.854,-456.358775,-456.348896,-456.347952,-456.394313,9
113912,NC(=O)OC1CC1CO,3.5395,69.56,-0.2613,0.0538,0.315,0.146159,34.878,-476.238933,-476.229091,-476.228147,-476.275259,9
113913,[NH3+]CC1CC1CC([O-])=O,6.7048,75.02,-0.2374,0.0374,0.2747,0.172693,33.713,-440.302592,-440.29371,-440.292766,-440.336243,9
113914,[NH3+]CC1CN1CC([O-])=O,7.0813,72.64,-0.229,0.0241,0.2531,0.160483,32.946,-456.332321,-456.323542,-456.322597,-456.365892,9
113915,[NH3+]CC1NC1CC([O-])=O,6.0722,71.98,-0.2415,0.0334,0.2749,0.161543,32.634,-456.351161,-456.342494,-456.34155,-456.384708,9
113916,[NH3+]CC1OC1CC([O-])=O,5.303,68.18,-0.2481,0.0246,0.2727,0.148548,32.024,-476.232551,-476.223902,-476.222957,-476.266217,9
113917,CC(C)CC1CC1CO,1.3313,90.05,-0.2567,0.0788,0.3354,0.227092,40.78,-389.479526,-389.468373,-389.467429,-389.516507,9
113918,CC(C)CC1NC1CO,2.2567,86.32,-0.2455,0.0693,0.3148,0.216502,39.493,-405.526181,-405.515379,-405.514435,-405.563042,9
113919,CC(C)CC1OC1CO,2.0153,82.78,-0.2615,0.0789,0.3404,0.203453,38.913,-425.409357,-425.398608,-425.397664,-425.446142,9
113920,CC(C)CN1CC1CO,2.1465,86.84,-0.2164,0.0657,0.282,0.21526,39.843,-405.514565,-405.50363,-405.502686,-405.551043,9
113921,CC(C)OC1CC1CO,1.2642,83.53,-0.2356,0.0821,0.3177,0.202755,39.414,-425.402082,-425.391187,-425.390243,-425.438998,9
113922,CC(O)CC1CC1CO,2.5209,82.94,-0.2529,0.0706,0.3235,0.203391,39.675,-425.405075,-425.394093,-425.393149,-425.442126,9
113923,CC(O)CC1NC1CO,2.814,79.42,-0.247,0.0585,0.3055,0.193633,37.623,-441.45639,-441.446202,-441.445258,-441.492349,9
113924,CC(O)CC1OC1CO,2.5759,75.3,-0.2583,0.0605,0.3187,0.180156,37.613,-461.334593,-461.324191,-461.323247,-461.370966,9
113925,CC(O)CN1CC1CO,1.945,79.14,-0.2191,0.0589,0.278,0.193321,37.611,-441.440626,-441.430724,-441.42978,-441.475032,9
113926,CCC1CC1CC(C)C,0.1644,97.16,-0.2602,0.0877,0.3479,0.250468,42.087,-353.560256,-353.548863,-353.547919,-353.597462,9
113927,CCC1CC1CC(C)O,1.4264,90.31,-0.2549,0.0734,0.3283,0.226985,40.878,-389.487197,-389.476073,-389.475129,-389.524141,9
113928,CCC1CC1OC(C)C,1.071,90.49,-0.2289,0.0845,0.3134,0.226231,40.667,-389.482224,-389.471182,-389.470238,-389.518781,9
113929,CCC1CN1CC(C)O,2.9539,87.72,-0.2346,0.0845,0.319,0.21581,39.295,-405.525783,-405.515097,-405.514153,-405.562113,9
113930,CCC1OC1CC(C)C,1.5508,90.53,-0.256,0.0842,0.3402,0.226592,40.425,-389.488297,-389.477146,-389.476202,-389.525707,9
113931,CCC1OC1CC(C)O,1.3507,83.49,-0.2524,0.0714,0.3238,0.202957,39.326,-425.41532,-425.404385,-425.403441,-425.45234,9
113932,CCN1CC1CC(C)C,1.1266,94.01,-0.2198,0.0833,0.3031,0.238739,41.137,-369.594161,-369.58307,-369.582126,-369.630543,9
113933,CCN1CC1CC(C)O,1.5924,86.93,-0.2259,0.0763,0.3022,0.215458,39.772,-405.522447,-405.511688,-405.510743,-405.558523,9
113934,COC1CC1CC(C)C,1.0815,90.67,-0.2419,0.0846,0.3265,0.226662,40.346,-389.47444,-389.463388,-389.462444,-389.511201,9
113935,COC1CC1CC(C)O,0.9397,83.32,-0.235,0.0747,0.3097,0.203149,39.146,-425.400845,-425.39008,-425.389136,-425.437194,9
113936,COC1CC1OC(C)C,1.6018,84.39,-0.2291,0.0813,0.3104,0.202043,39.061,-425.390333,-425.379496,-425.378551,-425.426988,9
113937,CCC1CC1CC1CC1,0.1876,93.59,-0.2584,0.0897,0.3482,0.228694,38.24,-352.335314,-352.325085,-352.324141,-352.371503,9
113938,CCC1CC1CC1CO1,1.6985,87.32,-0.2579,0.0924,0.3504,0.204762,36.486,-388.259165,-388.249173,-388.248229,-388.295224,9
113939,CCC1CC1CN1CC1,0.9897,90.8,-0.229,0.0867,0.3157,0.217015,37.144,-368.369202,-368.359199,-368.358255,-368.404962,9
113940,CCC1CC1OC1CC1,0.9209,86.91,-0.234,0.0835,0.3175,0.204244,36.845,-388.252882,-388.242974,-388.24203,-388.288738,9
113941,CCC1CN1CC1CN1,2.8712,87.0,-0.2308,0.0852,0.316,0.20599,36.125,-384.410755,-384.400917,-384.399973,-384.446526,9
113942,CCC1CN1CC1CO1,2.1208,83.23,-0.2296,0.0851,0.3146,0.192902,35.548,-404.292102,-404.282286,-404.281342,-404.327942,9
113943,CCC1OC1CC1CC1,1.6414,86.64,-0.2544,0.0956,0.3501,0.204649,36.631,-388.263567,-388.253584,-388.25264,-388.299656,9
113944,CCC1OC1CC1CO1,2.4654,80.32,-0.2608,0.0881,0.3489,0.180671,34.903,-424.186693,-424.176916,-424.175971,-424.222766,9
113945,CCC1OC1CN1CC1,1.785,83.77,-0.2339,0.0908,0.3247,0.192801,35.61,-404.297228,-404.287399,-404.286455,-404.333227,9
113946,CCN1CC1CC1CC1,1.1147,91.15,-0.2199,0.0868,0.3067,0.216955,37.247,-368.370422,-368.360457,-368.359513,-368.406085,9
113947,CCN1CC1CC1CO1,2.5688,83.59,-0.2201,0.0933,0.3134,0.192913,35.545,-404.293512,-404.283782,-404.282838,-404.329036,9
113948,CCN1CC1CN1CC1,1.8606,88.42,-0.2196,0.0882,0.3077,0.205137,36.166,-384.404122,-384.39432,-384.393376,-384.439769,9
113949,COC1CC1CC1CC1,1.0347,86.78,-0.2411,0.0891,0.3302,0.204686,36.58,-388.249434,-388.2395,-388.238556,-388.28528,9
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114059,CCC1CC2(C)CC12C,0.296,93.72,-0.2329,0.0832,0.3161,0.227605,39.456,-352.348742,-352.338393,-352.337449,-352.383502,9
114060,CCC1CC2(C)CC12O,1.0667,86.46,-0.2343,0.0791,0.3134,0.203969,38.334,-388.272314,-388.262208,-388.261264,-388.306877,9
114061,CCC1CC2(C)OC12C,1.7494,86.55,-0.2356,0.0874,0.323,0.203239,38.189,-388.280413,-388.270248,-388.269303,-388.315037,9
114062,CCC1CC2(O)CC12C,1.0306,86.29,-0.2374,0.0804,0.3178,0.20405,38.288,-388.271526,-388.261471,-388.260527,-388.305986,9
114063,CCC1CC2(O)CC12O,2.0348,78.81,-0.2196,0.0664,0.2859,0.179861,37.345,-424.192077,-424.181921,-424.180977,-424.228753,9
114064,CCC1OC2(C)CC12C,1.5981,86.72,-0.2228,0.0854,0.3082,0.203471,38.066,-388.27187,-388.261754,-388.260809,-388.306453,9
114065,CCC1OC2(C)CC12O,1.9253,79.61,-0.2234,0.0739,0.2973,0.179808,36.921,-424.193503,-424.183672,-424.182728,-424.227849,9
114066,CCN1CC2(O)CC12C,1.7526,83.65,-0.2018,0.0775,0.2792,0.191996,37.556,-404.305867,-404.295951,-404.295007,-404.340163,9
114067,COC1CC2(C)CC12C,1.0535,87.39,-0.2362,0.0845,0.3207,0.203753,37.765,-388.266728,-388.256635,-388.255691,-388.301293,9
114068,COC1CC2(C)CC12O,0.7347,80.07,-0.2422,0.0853,0.3274,0.180244,36.558,-424.190109,-424.180329,-424.179385,-424.224379,9
114069,COC1CC2(C)NC12C,2.2541,84.17,-0.2161,0.0734,0.2894,0.192265,37.023,-404.305225,-404.295295,-404.294351,-404.339627,9
114070,COC1CC2(C)OC12C,2.5711,80.23,-0.2382,0.082,0.3203,0.179253,36.511,-424.193298,-424.18337,-424.182426,-424.227807,9
114071,COC1CC2(O)CC12C,1.1047,79.94,-0.2406,0.0787,0.3193,0.180163,36.606,-424.189029,-424.179203,-424.178259,-424.223363,9
114072,COC1CC2(O)CC12O,1.198,72.6,-0.2256,0.0713,0.2969,0.156266,35.546,-460.109523,-460.099847,-460.098903,-460.144022,9
114073,OCC1CC2(O)CC12O,1.3004,72.04,-0.2288,0.0692,0.2981,0.1571,35.719,-460.11395,-460.104453,-460.103509,-460.147977,9
114074,CC12CC(C1)C(CO)C2,1.2561,85.64,-0.261,0.079,0.34,0.207017,35.183,-388.284594,-388.275742,-388.274798,-388.317761,9
114075,CC12CC(C1)C(CO)O2,2.7961,78.43,-0.2412,0.0775,0.3187,0.183147,33.55,-424.210872,-424.202454,-424.20151,-424.243654,9
114076,CC12CC(O1)C(CO)C2,0.4905,78.24,-0.2408,0.0786,0.3194,0.182751,33.951,-424.210426,-424.201727,-424.200783,-424.243535,9
114077,CCC1CC2(C)CC1C2,0.058,92.75,-0.2846,0.0863,0.3709,0.230404,36.472,-352.363924,-352.35485,-352.353906,-352.397233,9
114078,CCC1CC2(C)CC1O2,1.5236,85.39,-0.2393,0.0892,0.3285,0.206137,35.232,-388.289567,-388.280647,-388.279702,-388.322814,9
114079,CCC1CC2(O)CC1C2,1.3621,85.11,-0.2503,0.0785,0.3288,0.206876,35.315,-388.289988,-388.281187,-388.280243,-388.323068,9
114080,CCC1CC2(O)CN1C2,0.7648,81.64,-0.2254,0.0674,0.2928,0.195541,34.299,-404.319284,-404.310726,-404.309782,-404.352142,9
114081,CCC1OC2(C)CC1C2,1.3392,85.97,-0.2328,0.0904,0.3231,0.20601,35.263,-388.288764,-388.279884,-388.27894,-388.321988,9
114082,COC1CC2(C)CC1C2,0.9926,86.32,-0.244,0.0884,0.3324,0.20653,34.804,-388.281353,-388.27255,-388.271606,-388.314426,9
114083,COC1CC2(C)CC1O2,2.498,78.98,-0.2365,0.0877,0.3242,0.18202,33.648,-424.202615,-424.193914,-424.19297,-424.23573,9
114084,COC1CC2(O)CC1C2,1.4926,78.72,-0.2449,0.0769,0.3218,0.183059,33.623,-424.207215,-424.198705,-424.197761,-424.240018,9
114085,COC1OC2(C)CC1C2,0.7878,79.26,-0.2442,0.0937,0.3379,0.18235,33.483,-424.212675,-424.204074,-424.20313,-424.245652,9
114086,OCC1CC2(O)CC1C2,2.2059,78.05,-0.2505,0.0759,0.3264,0.183463,34.039,-424.210689,-424.202096,-424.201151,-424.243651,9
114087,OCC1CC2(O)CN1C2,2.7204,74.34,-0.2413,0.0583,0.2995,0.172843,32.408,-440.24318,-440.235164,-440.234219,-440.275473,9
114088,CC12CC(CO)C1CO2,1.6301,78.43,-0.2369,0.0742,0.3111,0.181646,34.644,-424.190895,-424.181684,-424.180739,-424.225156,9
114089,CC12CCC1C(CO)C2,1.2179,85.65,-0.2551,0.0774,0.3325,0.205616,36.218,-388.264286,-388.254845,-388.253901,-388.29862,9
114090,CC12CCC1C(CO)O2,2.6816,78.15,-0.2423,0.0658,0.3081,0.18215,34.379,-424.197607,-424.188655,-424.187711,-424.231313,9
114091,CC12CNC1C(CO)O2,3.7665,74.84,-0.2239,0.0655,0.2894,0.170694,33.796,-440.236251,-440.227365,-440.226421,-440.269854,9
114092,CC12COC1C(CO)C2,0.5632,78.42,-0.2407,0.0707,0.3114,0.18185,34.462,-424.1892,-424.180011,-424.179067,-424.223287,9
114093,CC12COC1C(CO)N2,1.0683,75.05,-0.217,0.0612,0.2781,0.170407,33.88,-440.231889,-440.222871,-440.221927,-440.265676,9
114094,CC12COC1C(CO)O2,2.7899,71.13,-0.2504,0.0506,0.301,0.15821,32.691,-460.118847,-460.110139,-460.109195,-460.152323,9
114095,CCC1CC2(C)CCC12,0.1233,92.77,-0.2537,0.0825,0.3362,0.229009,37.507,-352.344269,-352.334611,-352.333667,-352.378729,9
114096,CCC1CC2(C)COC12,1.7044,85.62,-0.2378,0.0726,0.3104,0.20519,35.763,-388.268894,-388.259478,-388.258534,-388.303125,9
114097,CCC1CC2(C)OCC12,1.6896,85.52,-0.2351,0.0796,0.3147,0.205123,35.902,-388.270889,-388.261482,-388.260538,-388.305215,9
114098,CCC1CC2(O)CCC12,1.1867,85.48,-0.2424,0.0774,0.3198,0.205181,36.544,-388.270421,-388.260928,-388.259984,-388.304767,9
114099,CCC1CC2(O)COC12,2.3142,78.23,-0.2402,0.0602,0.3004,0.18156,34.629,-424.193942,-424.184824,-424.18388,-424.227926,9
114100,CCC1OC2(C)CCC12,1.4755,85.72,-0.2336,0.0815,0.3151,0.204978,36.06,-388.276392,-388.266963,-388.26601900000003,-388.310678,9
114101,CCC1OC2(C)COC12,1.3141,78.68,-0.2417,0.0632,0.3049,0.181179,34.307,-424.198186,-424.189061,-424.188117,-424.23202,9
114102,CCN1CC2(C)OCC12,2.0328,83.53,-0.2094,0.0769,0.2862,0.193015,35.139,-404.306836,-404.297562,-404.296618,-404.340814,9
114103,COC1CC2(C)CCC12,1.0377,86.22,-0.241,0.0805,0.3215,0.205209,35.811,-388.262272,-388.252902,-388.251958,-388.296344,9
114104,COC1CC2(C)COC12,2.7428,79.25,-0.2394,0.0644,0.3039,0.181163,34.129,-424.180264,-424.171052,-424.170108,-424.214501,9
114105,COC1CC2(C)OCC12,2.1223,79.01,-0.2358,0.0753,0.3111,0.181192,34.275,-424.1881,-424.178958,-424.178014,-424.222031,9
114106,COC1CC2(O)CCC12,1.7157,78.94,-0.2379,0.0727,0.3106,0.181361,34.841,-424.188281,-424.179068,-424.178124,-424.222299,9
114107,COC1CC2(O)COC12,3.2179,72.06,-0.2416,0.0547,0.2963,0.157299,33.151,-460.103932,-460.094871,-460.093927,-460.138131,9
114108,OCC1CC2(O)CCC12,1.7748,78.36,-0.2434,0.0744,0.3178,0.181717,35.283,-424.190484,-424.18117,-424.180226,-424.224857,9
114109,OCC1CC2(O)COC12,1.2923,71.1,-0.243,0.0599,0.3029,0.158174,33.336,-460.114573,-460.105666,-460.104722,-460.148465,9
114110,CCC12CC(CO)C1N2,1.2317,82.83,-0.2455,0.0733,0.3188,0.19387,36.075,-404.307172,-404.297475,-404.296531,-404.342008,9
114111,CCC12CC(CO)C1O2,0.6713,79.12,-0.2448,0.0775,0.3223,0.180838,35.608,-424.190241,-424.180568,-424.179624,-424.225128,9
114112,CCC12CC(OC)C1N2,2.3213,83.36,-0.2419,0.0838,0.3257,0.193588,35.585,-404.304699,-404.295081,-404.294136,-404.339405,9
114113,CCC12CC(OC)C1O2,2.6501,79.91,-0.2437,0.0799,0.3236,0.18028,35.191,-424.182539,-424.172908,-424.171964,-424.217376,9
114114,CCC12CC1C(C2)OC,0.8177,87.21,-0.2362,0.0893,0.3256,0.20445,36.62,-388.258407,-388.248616,-388.247671,-388.293315,9
114115,CCC12CC1C(CO)C2,1.1118,86.39,-0.2422,0.0791,0.3213,0.20522,36.955,-388.262607,-388.252797,-388.251853,-388.297397,9
114116,CCC12CC1C(CO)O2,2.6394,79.0,-0.2391,0.0672,0.3063,0.181519,35.202,-424.187045,-424.177673,-424.176729,-424.221491,9
114117,CCC12CN1C(CO)C2,2.6872,82.33,-0.2361,0.0683,0.3044,0.193912,35.899,-404.304838,-404.295293,-404.294349,-404.339406,9
114118,CCC1CC2(CC)CC12,0.2713,93.51,-0.2403,0.0871,0.3274,0.22861,38.242,-352.342268,-352.332243,-352.331299,-352.377194,9
114119,CCC1CC2(CC)OC12,1.6932,86.28,-0.2422,0.0862,0.3284,0.204263,36.875,-388.269934,-388.260057,-388.259113,-388.304924,9
114120,CCC1CC2(CC12)OC,0.8721,86.55,-0.239,0.0894,0.3283,0.20454,36.749,-388.255281,-388.245458,-388.244513,-388.290096,9
114121,CCC1CC2(CO)CC12,1.5756,86.18,-0.2463,0.0782,0.3246,0.205321,36.885,-388.2637,-388.253918,-388.252974,-388.298526,9
114122,CCC1CC2(CO)CN12,2.3123,82.37,-0.2307,0.0571,0.2878,0.193591,36.158,-404.301799,-404.292072,-404.291128,-404.336739,9
114123,CCC1CC2(CO)NC12,2.9004,83.58,-0.2228,0.0641,0.2869,0.193563,36.245,-404.301656,-404.291927,-404.290983,-404.336484,9
114124,CCC1CC2(CO)OC12,1.8356,78.94,-0.2545,0.072,0.3265,0.181185,35.32,-424.190315,-424.18079,-424.179846,-424.225072,9
114125,CCC1OC2(CC)CC12,1.394,86.53,-0.2275,0.0832,0.3107,0.204346,36.904,-388.265753,-388.255923,-388.254978,-388.300622,9
114126,CCC1OC2(CO)CC12,1.191,79.02,-0.2331,0.0689,0.302,0.181152,35.496,-424.184192,-424.174662,-424.173718,-424.218826,9
114127,CCN1CC2(CC12)OC,1.6376,83.96,-0.2039,0.0896,0.2935,0.192466,35.993,-404.287463,-404.27775,-404.276806,-404.322186,9
114128,COC12CC1C(CO)C2,1.7564,79.46,-0.24,0.0775,0.3175,0.181184,35.44,-424.175533,-424.165946,-424.165001,-424.210188,9
114129,COC1CC2(CC12)OC,1.3141,80.09,-0.238,0.0863,0.3243,0.180721,35.01,-424.172538,-424.162997,-424.162053,-424.20714,9
114130,COC1CC2(CO)CC12,0.8642,79.74,-0.2442,0.076,0.3202,0.181527,35.137,-424.181321,-424.171822,-424.170878,-424.215924,9
114131,COC1CC2(CO)NC12,1.4926,76.54,-0.2342,0.0646,0.2988,0.1699,34.426,-440.216966,-440.207567,-440.206623,-440.251518,9
114132,COC1CC2(CO)OC12,2.1225,72.59,-0.2514,0.0674,0.3187,0.157201,33.642,-460.102835,-460.093552,-460.092608,-460.137445,9
114133,OCC1CC2(CO)CC12,2.0483,78.6,-0.2431,0.0679,0.311,0.182188,35.543,-424.182935,-424.173449,-424.172505,-424.217392,9
114134,OCC1CC2(CO)CN12,1.8606,75.07,-0.2445,0.0532,0.2977,0.170615,34.544,-440.224281,-440.215006,-440.214062,-440.258682,9
114135,OCC1CC2(CO)NC12,3.7712,75.53,-0.2185,0.0573,0.2757,0.170528,34.935,-440.225201,-440.215726,-440.214782,-440.259654,9
114136,OCC1CC2(CO)OC12,1.1474,71.48,-0.252,0.0647,0.3167,0.157883,34.042,-460.110598,-460.10132,-460.100376,-460.145162,9
114137,OCC1OC2(CO)CC12,1.974,71.52,-0.2444,0.0591,0.3034,0.158224,33.848,-460.105284,-460.096186,-460.095242,-460.139521,9
114138,CCC1CC2(CC12)C#C,0.9567,91.49,-0.2282,0.0419,0.2702,0.181344,35.776,-349.90227,-349.892988,-349.892044,-349.936139,9
114139,CCC1CC2(CC12)C#N,4.5707,85.36,-0.2666,0.0212,0.2878,0.171371,33.462,-366.010326,-366.001455,-366.000511,-366.044005,9
114140,CCC1CC2(CN12)C#C,1.6622,87.78,-0.2307,0.0221,0.2528,0.169648,34.873,-365.938905,-365.929785,-365.928841,-365.97267,9
114141,CCC1CC2(CN12)C#N,4.845,81.67,-0.2575,0.0006,0.2581,0.159478,32.697,-382.044552,-382.035812,-382.034868,-382.078136,9
114142,CCC1CC2(NC12)C#C,1.2707,88.5,-0.2213,0.0324,0.2536,0.169981,34.919,-365.941577,-365.932457,-365.931513,-365.975316,9
114143,CCC1CC2(NC12)C#N,3.6562,82.49,-0.2508,0.0108,0.2616,0.159826,32.712,-382.047297,-382.038561,-382.037617,-382.080865,9
114144,CCC1CC2(OC12)C#C,1.8317,84.24,-0.2422,0.0205,0.2627,0.157059,34.164,-385.823404,-385.814387,-385.813443,-385.857119,9
114145,CCC1CC2(OC12)C#N,4.4929,78.34,-0.2761,-0.0026,0.2736,0.146804,32.059,-401.927399,-401.918741,-401.917796,-401.960953,9
114146,CCC1NC2(CC12)C#N,4.024,82.28,-0.2363,0.0078,0.2441,0.159732,32.904,-382.0439,-382.035155,-382.034211,-382.077498,9
114147,CCC1OC2(CC12)C#C,1.7994,84.48,-0.2292,0.0194,0.2487,0.157116,34.23,-385.819537,-385.81055,-385.809605,-385.853188,9
114148,CCC1OC2(CC12)C#N,4.8268,78.46,-0.2592,-0.0032,0.256,0.146894,32.087,-401.924194,-401.915571,-401.914627,-401.957698,9
114149,CCN1CC2(CC12)C#N,4.5639,82.92,-0.2306,0.017,0.2476,0.159274,32.678,-382.042318,-382.033568,-382.032624,-382.075919,9
114150,COC1CC2(CC12)C#C,1.0662,84.8,-0.2335,0.0377,0.2713,0.157472,34.033,-385.81949,-385.810471,-385.809527,-385.853233,9
114151,COC1CC2(CC12)C#N,4.261,78.77,-0.265,0.0172,0.2822,0.147437,31.771,-401.927041,-401.91842,-401.917476,-401.960594,9
114152,COC1CC2(NC12)C#C,1.7866,81.82,-0.2252,0.0283,0.2534,0.145905,33.252,-401.854463,-401.845567,-401.844623,-401.888147,9
114153,COC1CC2(NC12)C#N,3.5057,75.94,-0.255,0.0066,0.2617,0.135712,31.086,-417.95971,-417.951189,-417.950245,-417.993216,9
114154,COC1CC2(OC12)C#C,2.7137,77.58,-0.2462,0.0162,0.2624,0.132961,32.517,-421.735593,-421.726779,-421.725835,-421.769279,9
114155,COC1CC2(OC12)C#N,4.6618,71.81,-0.2729,-0.0071,0.2658,0.122676,30.443,-437.83906,-437.830594,-437.82965,-437.872594,9
114156,OCC1CC2(CC12)C#C,1.9036,84.25,-0.2296,0.0397,0.2694,0.157939,34.469,-385.822349,-385.813292,-385.812347,-385.856098,9
114157,OCC1CC2(CC12)C#N,5.3524,78.18,-0.2684,0.0189,0.2873,0.147945,32.158,-401.930204,-401.921558,-401.920613,-401.96376,9
114158,OCC1CC2(CN12)C#C,2.1199,80.27,-0.2415,0.0115,0.253,0.146517,33.363,-401.859908,-401.851147,-401.850203,-401.89334,9
114159,OCC1CC2(CN12)C#N,3.5569,74.22,-0.2688,-0.0095,0.2593,0.136234,31.268,-417.964581,-417.956163,-417.955218,-417.997883,9
114160,OCC1CC2(NC12)C#C,1.8486,80.82,-0.2246,0.0263,0.2509,0.146678,33.636,-401.862025,-401.853141,-401.852196,-401.895622,9
114161,OCC1CC2(NC12)C#N,2.1463,74.94,-0.2518,0.0047,0.2565,0.13646,31.475,-417.967095,-417.958568,-417.957624,-418.00055,9
114162,OCC1CC2(OC12)C#C,1.1346,76.92,-0.2443,0.019,0.2633,0.133561,32.917,-421.743552,-421.734714,-421.73377,-421.777223,9
114163,OCC1CC2(OC12)C#N,4.6392,71.08,-0.2785,-0.0043,0.2742,0.123298,30.805,-437.84732,-437.838845,-437.837901,-437.880822,9
114164,OCC1NC2(CC12)C#N,2.6962,74.7,-0.2479,-0.0016,0.2463,0.136901,31.152,-417.965149,-417.956853,-417.955909,-417.998378,9
114165,OCC1OC2(CC12)C#C,2.4425,76.91,-0.2383,0.0093,0.2476,0.134144,32.574,-421.740381,-421.731823,-421.730879,-421.77366,9
114166,OCC1OC2(CC12)C#N,3.836,70.97,-0.2696,-0.0133,0.2563,0.123847,30.495,-437.844099,-437.835882,-437.834938,-437.877243,9
114167,CCC1CC2(CC12)C=O,3.2798,85.53,-0.2424,-0.016,0.2264,0.181704,34.323,-387.084408,-387.075251,-387.074306,-387.118517,9
114168,CCC1CC2(CN12)C=O,3.0457,81.41,-0.2438,-0.0305,0.2133,0.169935,33.553,-403.120062,-403.111026,-403.110082,-403.15407,9
114169,CCC1CC2(NC12)C=O,2.8933,83.07,-0.2439,-0.0272,0.2167,0.170126,33.551,-403.122571,-403.11356,-403.112616,-403.156554,9
114170,CCC1CC2(OC12)C=O,2.8042,78.34,-0.2583,-0.0379,0.2204,0.157245,32.927,-423.004383,-422.995421,-422.994477,-423.038384,9
114171,CCC1OC2(CC12)C=O,4.2765,78.66,-0.2451,-0.026,0.2191,0.157411,32.865,-422.999274,-422.990398,-422.989454,-423.033146,9
114172,COC1CC2(CC12)C=O,2.4621,78.74,-0.2461,-0.0204,0.2256,0.157798,32.632,-423.00123,-422.99231,-422.991366,-423.035228,9
114173,COC1CC2(NC12)C=O,2.2087,76.31,-0.2494,-0.0311,0.2183,0.146072,31.906,-439.035314,-439.026515,-439.025571,-439.069259,9
114174,COC1CC2(OC12)C=O,2.6007,71.63,-0.2586,-0.0418,0.2169,0.133146,31.298,-458.916479,-458.907713,-458.906769,-458.950484,9
114175,OCC1CC2(CC12)C=O,4.389,78.34,-0.2434,-0.0171,0.2263,0.158254,33.038,-423.004156,-422.995207,-422.994263,-423.038167,9
114176,OCC1CC2(CN12)C=O,2.1785,73.91,-0.2527,-0.0386,0.2141,0.146727,32.109,-439.040573,-439.031865,-439.030921,-439.074308,9
114177,OCC1CC2(NC12)C=O,2.1866,75.59,-0.2451,-0.0329,0.2122,0.146824,32.26,-439.042751,-439.03399,-439.033046,-439.076559,9
114178,OCC1CC2(OC12)C=O,3.3587,71.05,-0.2592,-0.0393,0.2199,0.133762,31.663,-458.924165,-458.915395,-458.91445,-458.9581,9
114179,OCC1OC2(CC12)C=O,4.1276,71.17,-0.2531,-0.0334,0.2197,0.134362,31.255,-458.919746,-458.911279,-458.910335,-458.95328,9
114180,CCC1CC2(CC2)C1=O,2.6921,85.11,-0.2313,-0.0171,0.2142,0.181574,34.782,-387.097005,-387.087654,-387.08671,-387.131585,9
114181,CCC1CC2(CN2)C1=O,3.9425,81.55,-0.2312,-0.0267,0.2045,0.17016,33.935,-403.132668,-403.123472,-403.122528,-403.167127,9
114182,CCC1CC2(CO2)C1=O,3.2304,77.62,-0.2403,-0.0385,0.2019,0.157365,33.206,-423.014111,-423.005024,-423.00408,-423.04847,9
114183,CCC1NC2(CC2)C1=O,2.443,81.95,-0.2312,-0.0215,0.2097,0.16989,34.272,-403.135601,-403.126363,-403.125418,-403.170056,9
114184,CCC1OC2(CC2)C1=O,1.3316,78.37,-0.2457,-0.0278,0.2179,0.157017,33.505,-423.017131,-423.008005,-423.007061,-423.051463,9
114185,CCN1CC2(C1=O)CC2,3.5314,83.11,-0.2378,0.0357,0.2734,0.170688,33.692,-403.162571,-403.153277,-403.152332,-403.197431,9
114186,CCN1CC2(CN2)C1=O,4.8657,79.44,-0.2382,0.0248,0.263,0.159326,32.814,-419.198397,-419.18928,-419.188335,-419.233069,9
114187,CCN1CC2(CO2)C1=N,4.0151,80.45,-0.2237,0.021,0.2448,0.158269,33.169,-419.173392,-419.164187,-419.163243,-419.208549,9
114188,CCN1CC2(CO2)C1=O,4.0796,75.65,-0.2468,0.0122,0.259,0.146636,32.048,-439.080664,-439.071671,-439.070727,-439.11522,9
114189,COC1CC2(CC2)C1=O,2.1117,78.61,-0.2218,-0.0271,0.1947,0.157493,33.262,-423.007454,-422.99828,-422.997336,-423.041973,9
114190,COC1CC2(CN2)C1=O,3.4419,74.97,-0.2237,-0.0363,0.1874,0.146118,32.397,-439.042753,-439.033756,-439.032812,-439.077034,9
114191,COC1CC2(CO2)C1=O,3.147,71.03,-0.231,-0.0481,0.1829,0.133304,31.674,-458.923592,-458.914706,-458.913762,-458.957746,9
114192,OCC1CC2(CC2)C1=O,3.6904,77.75,-0.2435,-0.029,0.2145,0.158682,32.989,-423.020091,-423.01124,-423.010295,-423.054116,9
114193,OCC1CC2(CN2)C1=O,4.4296,74.24,-0.2435,-0.0382,0.2053,0.147281,32.126,-439.055649,-439.046969,-439.046025,-439.08948,9
114194,OCC1CC2(CO2)C1=O,3.3857,70.41,-0.253,-0.0497,0.2033,0.134502,31.395,-458.936852,-458.928284,-458.92734,-458.970574,9
114195,OCC1NC2(CC2)C1=O,3.0155,74.37,-0.2437,-0.0296,0.2141,0.147121,32.424,-439.05745,-439.0487,-439.047756,-439.091449,9
114196,OCC1OC2(CC2)C1=O,2.1701,70.91,-0.2517,-0.0364,0.2152,0.133975,31.877,-458.937466,-458.928758,-458.927813,-458.971434,9
114197,CC1C(CO)CC11CC1,1.3337,85.85,-0.2578,0.0783,0.3361,0.204928,37.246,-388.26229,-388.252537,-388.251593,-388.296798,9
114198,CC1C(CO)CC11CO1,2.7492,78.42,-0.2546,0.0713,0.3259,0.181097,35.544,-424.189314,-424.179851,-424.178907,-424.223562,9
114199,CC1C(CO)OC11CC1,2.5684,78.59,-0.2307,0.07,0.3007,0.181323,35.445,-424.191365,-424.18199,-424.181046,-424.225815,9
114200,CCC1CC2(CC2)C1C,0.2086,93.06,-0.2573,0.0859,0.3432,0.228645,38.378,-352.341508,-352.331629,-352.330685,-352.375988,9
114201,CCC1CC2(CC2)C1O,1.4121,85.96,-0.248,0.0737,0.3217,0.205168,37.095,-388.270196,-388.260544,-388.2596,-388.304606,9
114202,CCC1CC2(CN2)C1O,2.3496,83.26,-0.2382,0.0651,0.3033,0.193656,36.301,-404.307364,-404.297778,-404.296834,-404.34177,9
114203,CCC1CC2(CO2)C1C,1.8025,86.06,-0.2547,0.0732,0.3279,0.204434,36.882,-388.268765,-388.258986,-388.258042,-388.303443,9
114204,CCC1CC2(CO2)C1O,1.9217,78.73,-0.2542,0.0664,0.3206,0.181324,35.222,-424.196288,-424.187012,-424.186067,-424.230383,9
114205,CCC1OC2(CC2)C1C,1.5935,86.28,-0.2213,0.084,0.3053,0.20421,37.136,-388.269703,-388.259859,-388.258915,-388.304797,9
114206,CCC1OC2(CC2)C1O,0.5111,79.19,-0.2312,0.0657,0.2969,0.180797,35.794,-424.196147,-424.186613,-424.185669,-424.230873,9
114207,CCN1CC2(CO2)C1C,2.1578,84.19,-0.2146,0.0831,0.2977,0.192127,36.13,-404.307777,-404.298025,-404.297081,-404.34248,9
114208,COC1CC2(CC2)C1C,0.9826,86.97,-0.2414,0.0797,0.3211,0.204313,36.938,-388.259275,-388.249432,-388.248488,-388.294088,9
114209,COC1CC2(CC2)C1O,2.4623,79.64,-0.2447,0.0749,0.3195,0.181363,35.259,-424.187644,-424.178315,-424.177371,-424.22177,9
114210,COC1CC2(CN2)C1O,3.4216,76.15,-0.2416,0.0738,0.3153,0.169866,34.49,-440.22728,-440.218002,-440.217058,-440.261409,9
114211,COC1CC2(CO2)C1C,2.3356,79.57,-0.2514,0.0671,0.3185,0.180354,35.289,-424.185247,-424.175644,-424.1747,-424.219906,9
114212,COC1CC2(CO2)C1O,2.7822,72.54,-0.2487,0.0614,0.3101,0.156976,33.909,-460.109394,-460.100139,-460.099195,-460.143631,9
114213,OCC1CC2(CC2)C1O,1.6203,78.8,-0.2447,0.0592,0.3038,0.181599,35.954,-424.189752,-424.180254,-424.17931,-424.224078,9
114214,OCC1CC2(CN2)C1O,3.7862,74.81,-0.244,0.0616,0.3056,0.170855,34.474,-440.234942,-440.225866,-440.224921,-440.268919,9
114215,OCC1CC2(CO2)C1O,3.1291,71.23,-0.2518,0.0554,0.3073,0.157969,33.942,-460.116351,-460.107313,-460.106368,-460.150292,9
114216,OCC1OC2(CC2)C1O,2.8506,71.9,-0.2333,0.0524,0.2857,0.157746,34.189,-460.115937,-460.106817,-460.105873,-460.15007,9
114217,CCC1CC2(CC2)C=C1,0.1698,93.7,-0.2181,0.0267,0.2448,0.206366,35.418,-351.162433,-351.153336,-351.152392,-351.196526,9
114218,CCC1CC2(CN2)C=C1,1.7542,89.61,-0.2238,0.02,0.2438,0.195221,34.458,-367.204118,-367.195205,-367.19426,-367.238008,9
114219,CCC1CC2(CO2)C=C1,1.9772,85.95,-0.2392,0.0098,0.249,0.182419,33.742,-387.088695,-387.079847,-387.078902,-387.122795,9
114220,CCC1OC2(CC2)C=C1,1.2404,86.79,-0.2091,0.0169,0.2261,0.181697,34.23,-387.08756,-387.078667,-387.077722,-387.121473,9
114221,COC1CC2(CC2)C=C1,0.9837,87.24,-0.2267,0.0188,0.2455,0.182389,33.788,-387.077471,-387.068566,-387.067621,-387.111746,9
114222,COC1CC2(CN2)C=C1,1.9039,83.09,-0.23,0.0126,0.2426,0.171287,32.813,-403.118894,-403.1102,-403.109256,-403.152691,9
114223,COC1CC2(CO2)C=C1,2.7346,79.49,-0.2489,0.0025,0.2514,0.158452,32.102,-423.002996,-422.994388,-422.993444,-423.036829,9
114224,COC1OC2(CC2)C=C1,0.7523,79.73,-0.2265,0.0084,0.235,0.158231,32.348,-423.009101,-423.000555,-422.999611,-423.042573,9
114225,OCC1CC2(CC2)C=C1,1.3609,86.25,-0.218,0.0283,0.2463,0.182908,34.137,-387.084092,-387.075207,-387.074263,-387.118054,9
114226,OCC1CC2(CN2)C=C1,2.2477,82.21,-0.2238,0.0214,0.2452,0.17177,33.169,-403.125661,-403.116969,-403.116024,-403.159351,9
114227,OCC1CC2(CO2)C=C1,1.5357,78.52,-0.2392,0.0111,0.2504,0.159,32.438,-423.010451,-423.001838,-423.000894,-423.044327,9
114228,OCC1OC2(CC2)C=C1,1.7826,78.79,-0.2197,0.0118,0.2315,0.158811,32.42,-423.010108,-423.001722,-423.000777,-423.043372,9
114229,CC1CC11CC(CO)C1,1.3525,87.25,-0.251,0.0768,0.3278,0.204727,37.213,-388.265047,-388.255133,-388.254188,-388.300313,9
114230,CC1CC11CC(CO)O1,2.4983,79.44,-0.2292,0.0696,0.2988,0.18127,35.309,-424.194079,-424.184679,-424.183734,-424.228791,9
114231,CC1NC11CC(CO)C1,1.8301,83.09,-0.2346,0.0753,0.31,0.193338,36.43,-404.310857,-404.301131,-404.300187,-404.345816,9
114232,CC1OC11CC(CO)C1,2.8142,79.24,-0.2538,0.073,0.3268,0.180582,35.728,-424.196707,-424.187092,-424.186148,-424.231518,9
114233,CCC1CC2(C1)OC2C,1.8277,86.26,-0.2529,0.0777,0.3306,0.203965,37.038,-388.275942,-388.266086,-388.265142,-388.311089,9
114234,CCC1CC2(CC2C)C1,0.1353,94.4,-0.25,0.0884,0.3384,0.228068,38.546,-352.344765,-352.334621,-352.333677,-352.380119,9
114235,CCC1CC2(CC2C)O1,1.475,87.11,-0.2194,0.0833,0.3027,0.204071,37.085,-388.272184,-388.262289,-388.261345,-388.307432,9
114236,CCC1CC2(CC2O)C1,1.1972,86.76,-0.2458,0.0799,0.3256,0.204581,37.233,-388.266018,-388.256222,-388.255277,-388.301237,9
114237,CCC1CC2(CC2O)O1,1.244,80.01,-0.223,0.0695,0.2925,0.180559,35.808,-424.192983,-424.183432,-424.182488,-424.227822,9
114238,CCN1CC2(C1)OC2C,2.3254,84.53,-0.2131,0.0846,0.2977,0.192089,36.091,-404.309178,-404.299423,-404.298479,-404.344015,9
114239,CN1CC11CC(CO)C1,1.3303,83.76,-0.2271,0.0723,0.2994,0.193231,36.168,-404.300816,-404.291192,-404.290247,-404.335563,9
114240,COC1CC2(C1)NC2C,0.4782,84.31,-0.2333,0.0786,0.3118,0.192836,36.132,-404.30549,-404.295754,-404.29481,-404.340472,9
114241,COC1CC2(C1)OC2C,1.7619,79.99,-0.2507,0.0704,0.3212,0.17992,35.455,-424.191023,-424.18141,-424.180466,-424.225988,9
114242,COC1CC2(CC2C)C1,0.9762,87.82,-0.241,0.0842,0.3252,0.204226,36.887,-388.26086,-388.250989,-388.250045,-388.295897,9
114243,COC1CC2(CC2O)C1,1.0202,80.4,-0.2417,0.0734,0.3151,0.18068,35.601,-424.182218,-424.172655,-424.171711,-424.217019,9
114244,OCC1CC2(CC2O)C1,0.8544,79.25,-0.231,0.0726,0.3036,0.180746,36.256,-424.184959,-424.175102,-424.174158,-424.220447,9
114245,OCC1CC2(CC2O)O1,2.9746,72.4,-0.2324,0.059,0.2915,0.1577,34.066,-460.114861,-460.105784,-460.10484,-460.149204,9
114246,CCC1CC2(C1)CCC2,0.0815,93.59,-0.2631,0.0874,0.3505,0.229256,36.87,-352.345336,-352.335803,-352.334859,-352.379945,9
114247,CCC1CC2(CCC2)O1,1.3955,86.38,-0.2359,0.0785,0.3144,0.205411,35.333,-388.2791,-388.269801,-388.268857,-388.313856,9
114248,CCC1CC2(CCO2)C1,1.5883,86.44,-0.2358,0.0784,0.3142,0.205537,35.204,-388.273478,-388.264143,-388.263199,-388.30823,9
114249,CCC1CC2(C1)COC2,2.0641,85.93,-0.241,0.0709,0.3119,0.205436,35.066,-388.263951,-388.254524,-388.25358,-388.299119,9
114250,CCC1CC2(COC2)O1,2.4945,78.81,-0.2474,0.0639,0.3113,0.181503,33.592,-424.195381,-424.186225,-424.185281,-424.230332,9
114251,CCN1CC2(C1)CCO2,2.2456,84.08,-0.2102,0.0785,0.2887,0.193471,34.318,-404.306709,-404.297465,-404.296521,-404.341307,9
114252,COC1CC2(C1)CCC2,1.0413,86.97,-0.2416,0.0869,0.3285,0.205475,35.199,-388.261515,-388.252252,-388.251307,-388.295882,9
114253,COC1CC2(CCO2)C1,2.3247,79.73,-0.2376,0.0719,0.3095,0.181551,33.606,-424.188788,-424.179709,-424.178765,-424.223311,9
114254,COC1CC2(C1)COC2,1.9622,79.33,-0.2433,0.07,0.3133,0.181542,33.438,-424.180003,-424.170837,-424.169893,-424.214893,9
114255,C1CC2(C1)CC(C2)CO,1.2759,86.52,-0.2594,0.0772,0.3366,0.205865,35.576,-388.265556,-388.256242,-388.255298,-388.300029,9
114256,OCC1CC2(CCC2)O1,2.5435,78.79,-0.2434,0.0664,0.3098,0.182655,33.535,-424.201076,-424.19229,-424.191345,-424.235241,9
114257,OCC1CC2(CCO2)C1,1.2584,79.37,-0.2365,0.0763,0.3128,0.182055,33.942,-424.193888,-424.184749,-424.183805,-424.228562,9
114258,C1C(CC12COC2)CO,2.8488,78.88,-0.2413,0.0711,0.3124,0.182005,33.78,-424.184161,-424.17495,-424.174006,-424.219182,9
114259,OCC1CC2(COC2)O1,1.7995,71.35,-0.2537,0.0541,0.3078,0.15864,31.86,-460.116823,-460.10815,-460.107206,-460.151199,9
114260,CCC1CC23CC(C2)C13,0.3273,91.95,-0.2276,0.0776,0.3052,0.206759,33.623,-351.038597,-351.030303,-351.029359,-351.071329,9
114261,CCC1CC23CC(C2)N13,1.1923,88.09,-0.2024,0.08,0.2824,0.194418,33.25,-367.077991,-367.069773,-367.068829,-367.110666,9
114262,CCC1CC23CC(O2)C13,1.7168,84.19,-0.2264,0.0705,0.2969,0.182002,32.579,-386.965806,-386.95769,-386.956746,-386.998254,9
114263,CCC1CC23CN(C2)C13,2.0104,88.24,-0.2049,0.0537,0.2587,0.194837,33.112,-367.056018,-367.047745,-367.046801,-367.088798,9
114264,CCC1OC23CC(C2)C13,1.4598,84.26,-0.2386,0.0634,0.3019,0.182726,32.285,-386.954704,-386.946684,-386.94574,-386.987139,9
114265,CCC1OC23CN(C2)C13,0.5597,80.98,-0.2241,0.0312,0.2552,0.170597,31.886,-402.973064,-402.965025,-402.964081,-403.005558,9
114266,CCN1CC23CC(O2)C13,2.4236,82.17,-0.2065,0.0645,0.2711,0.169635,31.8,-402.99377,-402.985738,-402.984794,-403.026293,9
114267,COC1CC23CC(C2)C13,1.2569,85.33,-0.228,0.0717,0.2997,0.18288,31.851,-386.957101,-386.949131,-386.948187,-386.989421,9
114268,COC1CC23CC(O2)C13,2.2909,78.01,-0.2225,0.0651,0.2876,0.157804,30.956,-422.876774,-422.868878,-422.867934,-422.909104,9
114269,COC1CC23CN(C2)C13,2.9351,81.67,-0.2065,0.0477,0.2542,0.170927,31.368,-402.973157,-402.9652,-402.964256,-403.005523,9
114270,OCC1CC23CC(C2)C13,1.127,84.71,-0.2307,0.0702,0.3009,0.183291,32.355,-386.959349,-386.951266,-386.950321,-386.991917,9
114271,OCC1CC23CC(C2)N13,0.6451,81.11,-0.208,0.0639,0.2719,0.171061,31.944,-402.998347,-402.990374,-402.98943,-403.030819,9
114272,OCC1CC23CC(O2)C13,1.1258,76.92,-0.2286,0.0688,0.2974,0.158573,31.329,-422.887181,-422.879251,-422.878306,-422.919548,9
114273,OCC1CC23CN(C2)C13,1.5094,80.99,-0.2075,0.0514,0.2589,0.171372,31.837,-402.976463,-402.96841,-402.967466,-403.009045,9
114274,OCC1OC23CC(C2)C13,2.457,76.64,-0.2445,0.0568,0.3013,0.159829,30.6,-422.876569,-422.868998,-422.868054,-422.908579,9
114275,OCC1OC23CN(C2)C13,1.3526,73.46,-0.2315,0.0242,0.2556,0.147642,30.22,-438.894427,-438.886832,-438.885888,-438.926496,9
114276,CCC1CC2=CCCC12,0.4618,92.37,-0.2196,0.0262,0.2458,0.207283,34.164,-351.14778,-351.139107,-351.138163,-351.181045,9
114277,CCC1CC2=CCOC12,1.3268,84.87,-0.2248,0.0097,0.2346,0.183073,32.638,-387.065742,-387.057221,-387.056277,-387.09904,9
114278,CCC1OC2=NCCC12,3.6884,79.85,-0.2438,0.0223,0.2661,0.172191,31.607,-403.136757,-403.128507,-403.127563,-403.169781,9
114279,COC1CC2=CCCC12,1.2083,86.15,-0.221,0.0243,0.2453,0.183176,32.57,-387.062861,-387.054385,-387.05344,-387.09605,9
114280,COC1CC2=CCOC12,2.1652,78.92,-0.2238,0.0096,0.2335,0.158968,31.0,-422.975798,-422.967499,-422.966555,-423.008994,9
114281,OCC1CC2=CCCC12,1.3235,85.08,-0.2212,0.0252,0.2465,0.183863,32.892,-387.068288,-387.059824,-387.05888,-387.101416,9
114282,OCC1CC2=CCOC12,1.1932,77.61,-0.2276,0.0085,0.2361,0.159773,31.318,-422.986239,-422.97798,-422.977036,-423.019262,9
114283,OCC1OC2=NCCC12,3.1202,72.28,-0.2498,0.0131,0.2629,0.149225,29.982,-439.057412,-439.049597,-439.048653,-439.089993,9
114284,CCC1CC2C(C#C)C12,0.8194,88.23,-0.2414,0.049,0.2904,0.181686,35.237,-349.895798,-349.886657,-349.885713,-349.929624,9
114285,CCC1CC2C(C#C)N12,1.4521,84.91,-0.2271,0.0293,0.2565,0.169945,34.453,-365.931729,-365.922708,-365.921764,-365.965394,9
114286,CCC1CC2C(C#N)C12,4.1168,82.74,-0.2815,0.0308,0.3122,0.171518,33.08,-366.004743,-365.995976,-365.995032,-366.038357,9
114287,CCC1CC2C(C#N)N12,3.0891,79.45,-0.2526,0.0087,0.2612,0.159667,32.365,-382.038664,-382.029993,-382.029049,-382.072175,9
114288,CCC1CN2C(C#C)C12,1.5797,84.52,-0.2296,0.0304,0.26,0.170113,34.303,-365.932039,-365.923058,-365.922113,-365.965703,9
114289,CCC1CN2C(C#N)C12,3.2844,79.09,-0.2551,0.0089,0.264,0.159793,32.231,-382.038589,-382.029942,-382.028997,-382.072168,9
114290,CCC1OC2C(C#C)C12,1.6892,81.53,-0.2314,0.0459,0.2772,0.157526,33.724,-385.81333,-385.804456,-385.803512,-385.846913,9
114291,CCC1OC2C(C#N)C12,4.589,76.12,-0.258,0.0259,0.284,0.147271,31.595,-401.921524,-401.913006,-401.912062,-401.954989,9
114292,CCN1CC2C(C#N)C12,3.5203,80.49,-0.2202,0.0274,0.2476,0.159515,32.316,-382.038637,-382.029981,-382.029037,-382.072187,9
114293,COC1CC2C(C#C)C12,1.6239,81.52,-0.2378,0.0533,0.2911,0.157728,33.5,-385.812054,-385.803166,-385.802222,-385.845712,9
114294,COC1CC2C(C#N)C12,4.6192,76.2,-0.2575,0.0344,0.2919,0.147559,31.357,-401.921057,-401.912539,-401.911595,-401.95453,9
114295,COC1CN2C(C#C)C12,1.6881,77.97,-0.2341,0.0324,0.2665,0.146024,32.628,-401.846975,-401.83821,-401.837266,-401.880591,9
114296,COC1CN2C(C#N)C12,3.6652,72.66,-0.2559,0.0111,0.267,0.135779,30.541,-417.953475,-417.945081,-417.944137,-417.986862,9
114297,OCC1CC2C(C#C)C12,0.7973,81.22,-0.2437,0.0455,0.2892,0.158336,33.957,-385.816219,-385.807297,-385.806353,-385.849842,9
114298,OCC1CC2C(C#C)N12,2.4508,77.64,-0.2369,0.0221,0.259,0.146801,32.998,-401.852893,-401.844195,-401.843251,-401.886347,9
114299,OCC1CC2C(C#N)C12,3.2164,75.73,-0.2664,0.0272,0.2936,0.148131,31.8,-401.925123,-401.916564,-401.91562,-401.95861,9
114300,OCC1CC2C(C#N)N12,3.5408,72.23,-0.2625,0.0011,0.2636,0.136377,31.003,-417.958805,-417.950433,-417.949489,-417.992076,9
114301,OCC1CN2C(C#C)C12,2.4095,77.59,-0.2317,0.0283,0.26,0.146657,33.05,-401.852097,-401.843302,-401.842358,-401.885699,9
114302,OCC1CN2C(C#N)C12,2.7366,72.15,-0.2566,0.0065,0.2631,0.136377,30.959,-417.958516,-417.950076,-417.949132,-417.991952,9
114303,OCC1NC2C(C#N)C12,5.3751,72.18,-0.2443,0.0275,0.2718,0.137054,30.896,-417.960446,-417.952192,-417.951248,-417.993686,9
114304,OCC1OC2C(C#C)C12,2.3992,74.12,-0.2392,0.0391,0.2783,0.134463,32.176,-421.734345,-421.72583,-421.724886,-421.767709,9
114305,OCC1OC2C(C#N)C12,4.7461,68.78,-0.2651,0.019,0.2841,0.124155,30.112,-437.841685,-437.833507,-437.832563,-437.874897,9
114306,CC12C(O)C1CC2CO,2.8654,78.56,-0.2376,0.068,0.3057,0.181414,36.49,-424.189561,-424.1799,-424.178955,-424.223641,9
114307,CC12C(O)C1OC2CO,2.2087,71.06,-0.2386,0.0479,0.2865,0.157678,34.524,-460.108408,-460.099209,-460.098265,-460.142167,9
114308,CC1C2CC(CO)C12C,1.285,86.23,-0.2391,0.0773,0.3164,0.204659,37.814,-388.26085,-388.250815,-388.249871,-388.295459,9
114309,CC1C2CC(CO)C12O,2.5583,78.53,-0.2276,0.0644,0.292,0.181426,36.437,-424.185771,-424.176161,-424.175217,-424.219876,9
114310,CC1C2OC(CO)C12C,2.5719,78.72,-0.2376,0.0644,0.302,0.181092,35.938,-424.182718,-424.173146,-424.172201,-424.216878,9
114311,CC1C2OC(CO)C12O,2.7939,71.37,-0.2367,0.0598,0.2964,0.15748,34.791,-460.104068,-460.094804,-460.09386,-460.137911,9
114312,CC1N2CC(CO)C12C,2.7741,82.4,-0.2203,0.0701,0.2904,0.193043,37.02,-404.300489,-404.290548,-404.289604,-404.335162,9
114313,CCC1CC2C(C)C12C,0.2232,93.24,-0.2372,0.0825,0.3197,0.228116,39.073,-352.340425,-352.330198,-352.329254,-352.375111,9
114314,CCC1CC2C(C)C12O,1.2687,85.72,-0.2366,0.0785,0.3151,0.204352,38.05,-388.264389,-388.25433,-388.253386,-388.299016,9
114315,CCC1CC2C(O)C12C,1.3561,86.0,-0.2379,0.0772,0.3151,0.204641,37.779,-388.268305,-388.258391,-388.257447,-388.302583,9
114316,CCC1CC2C(O)C12O,1.2794,78.51,-0.2388,0.0717,0.3105,0.180858,36.731,-424.191863,-424.18214,-424.181196,-424.226063,9
114317,CCC1OC2C(C)C12C,1.6505,85.68,-0.2266,0.0717,0.2983,0.204155,37.492,-388.260762,-388.250797,-388.249853,-388.295342,9
114318,CCC1OC2C(C)C12O,2.1579,78.36,-0.2259,0.0628,0.2888,0.180478,36.402,-424.182802,-424.173113,-424.172169,-424.217058,9
114319,CCC1OC2C(O)C12C,1.7347,78.46,-0.2299,0.0655,0.2954,0.180862,35.921,-424.187865,-424.17836,-424.177415,-424.221842,9
114320,CCC1OC2C(O)C12O,1.1103,71.06,-0.23,0.061,0.291,0.157235,34.788,-460.108957,-460.099752,-460.098808,-460.142641,9
114321,CN1C2CC(CO)C12C,1.3042,83.08,-0.2274,0.0741,0.3014,0.192738,36.973,-404.295854,-404.285984,-404.28504,-404.330285,9
114322,COC1CC2C(C)C12C,0.9936,86.86,-0.2393,0.082,0.3213,0.204224,37.398,-388.260765,-388.250755,-388.249811,-388.295258,9
114323,COC1CC2C(C)C12O,0.8196,79.3,-0.245,0.0834,0.3284,0.180528,36.317,-424.184374,-424.17462,-424.173676,-424.21865,9
114324,COC1CC2C(O)C12C,2.5522,79.01,-0.2351,0.0745,0.3095,0.181332,35.636,-424.189715,-424.1803,-424.179356,-424.22347,9
114325,COC1CC2C(O)C12O,1.9337,71.49,-0.2348,0.0725,0.3073,0.157598,34.565,-460.11229,-460.103116,-460.102172,-460.145852,9
114326,COC1CC2N(C)C12C,1.7903,83.6,-0.226,0.0801,0.3062,0.192178,36.62,-404.295224,-404.285314,-404.28437,-404.329714,9
114327,COC1CN2C(C)C12C,1.577,83.05,-0.2245,0.0709,0.2954,0.192559,36.614,-404.299866,-404.289983,-404.289038,-404.334303,9
114328,OCC1CC2C(O)C12O,2.8038,71.15,-0.2378,0.0641,0.3019,0.157569,35.451,-460.112714,-460.103233,-460.102288,-460.146743,9
114329,OCC1NC2C(O)C12O,1.622,67.3,-0.2325,0.0527,0.2852,0.147144,33.921,-476.150267,-476.14137,-476.140426,-476.183697,9
114330,OCC1OC2C(O)C12O,1.573,63.75,-0.2399,0.0433,0.2832,0.133927,33.431,-496.029241,-496.020313,-496.019369,-496.062763,9
114331,CC1C2CC(CO)CC12,1.1959,84.97,-0.2538,0.0753,0.3291,0.207015,35.569,-388.286504,-388.277282,-388.276338,-388.320668,9
114332,CC1C2CC(CO)CN12,2.8168,81.44,-0.2135,0.0718,0.2854,0.195144,34.747,-404.324065,-404.314945,-404.314001,-404.35832,9
114333,CC1C2CC(CO)OC12,2.4987,77.99,-0.2417,0.0768,0.3185,0.183128,33.836,-424.213197,-424.204331,-424.203387,-424.246943,9
114334,CC1C2OC(CO)OC12,2.2983,71.03,-0.2514,0.077,0.3284,0.1593,31.989,-460.136531,-460.128163,-460.127219,-460.16942,9
114335,CCC1CC2C(C)C2C1,0.1273,92.04,-0.2537,0.0762,0.3299,0.230166,36.994,-352.36566,-352.356101,-352.355157,-352.400245,9
114336,CCC1CC2C(C)C2O1,1.2594,85.54,-0.2325,0.0823,0.3148,0.206067,35.479,-388.290871,-388.281588,-388.280644,-388.324976,9
114337,CCC1CC2C(O)C2C1,1.2684,84.76,-0.2463,0.0718,0.3181,0.206888,35.532,-388.291209,-388.28208,-388.281136,-388.325236,9
114338,CCC1CC2C(O)C2O1,1.8084,77.8,-0.2354,0.0721,0.3075,0.182906,33.738,-424.216088,-424.207383,-424.206439,-424.249639,9
114339,CCC1OC2C(C)C2O1,0.7847,78.58,-0.2439,0.0897,0.3336,0.181762,34.009,-424.215325,-424.206202,-424.205258,-424.249478,9
114340,CCC1OC2C(O)C2O1,1.9461,71.02,-0.2329,0.0723,0.3052,0.158472,32.399,-460.13568,-460.1271,-460.126156,-460.169219,9
114341,CN1C2CC(CO)CC12,2.0332,81.68,-0.2159,0.0732,0.2891,0.195072,34.695,-404.32002,-404.310919,-404.309975,-404.354021,9
114342,COC1CC2C(C)C2C1,1.1893,85.41,-0.2453,0.0747,0.32,0.20685,35.112,-388.282955,-388.273836,-388.272892,-388.31668,9
114343,COC1CC2C(C)C2O1,0.795,78.56,-0.2342,0.0833,0.3175,0.182649,33.634,-424.214084,-424.205142,-424.204198,-424.247819,9
114344,COC1CC2C(C)N2C1,1.4045,81.84,-0.2127,0.0777,0.2904,0.194873,34.362,-404.320295,-404.311272,-404.310328,-404.35394,9
114345,COC1CC2C(O)C2C1,2.9729,77.91,-0.2182,0.0676,0.2858,0.183792,33.205,-424.212358,-424.203853,-424.202909,-424.245316,9
114346,COC1CC2C(O)C2O1,2.1721,70.81,-0.2218,0.0742,0.2961,0.159729,31.675,-460.140647,-460.132388,-460.131444,-460.173474,9
114347,OCC1CC2C(O)C2C1,0.673,77.59,-0.2467,0.0718,0.3185,0.183552,34.203,-424.212525,-424.203631,-424.202687,-424.24644,9
114348,OCC1CC2C(O)C2O1,2.0361,70.31,-0.2433,0.0635,0.3069,0.159818,32.244,-460.137781,-460.12943,-460.128485,-460.171014,9
114349,OCC1OC2C(O)C2O1,2.7511,63.49,-0.235,0.0651,0.3002,0.136066,30.096,-496.061293,-496.053481,-496.052537,-496.093539,9
114350,CC1CC2C(CO)CC12,1.2548,85.46,-0.2572,0.0764,0.3335,0.205943,35.816,-388.260174,-388.250833,-388.249889,-388.294467,9
114351,CC1CC2C(CO)OC12,2.5665,77.96,-0.2448,0.0602,0.305,0.182758,33.754,-424.190525,-424.181669,-424.180724,-424.224388,9
114352,CC1NC2C(CO)OC12,3.57,74.69,-0.2254,0.0608,0.2863,0.171289,33.174,-440.232693,-440.224002,-440.223058,-440.266208,9
114353,CC1OC2C(CO)CC12,0.5432,78.26,-0.2387,0.0757,0.3144,0.182257,34.07,-424.189532,-424.180508,-424.179564,-424.22357,9
114354,CC1OC2C(CO)NC12,3.1276,74.62,-0.2355,0.0614,0.2969,0.171531,32.93,-440.233761,-440.225158,-440.224214,-440.267245,9
114355,CC1OC2C(CO)OC12,2.4775,70.93,-0.2509,0.0506,0.3015,0.158698,32.146,-460.116787,-460.108244,-460.1073,-460.150225,9
114356,CCC1CC2C(C)CC12,0.1472,92.6,-0.2565,0.0806,0.3371,0.229245,37.136,-352.340272,-352.330689,-352.329745,-352.374778,9
114357,CCC1CC2C(C)OC12,1.5141,85.44,-0.2362,0.0803,0.3165,0.205696,35.32,-388.269151,-388.259939,-388.258995,-388.30326,9
114358,CCC1CC2C(O)CC12,1.3235,85.38,-0.2475,0.0727,0.3202,0.206082,35.755,-388.266213,-388.256967,-388.256023,-388.300328,9
114359,CCC1OC2C(C)CC12,1.5259,85.56,-0.2366,0.0777,0.3142,0.205656,35.37,-388.269666,-388.260393,-388.259449,-388.30388,9
114360,CCC1OC2C(C)OC12,0.9718,78.48,-0.2432,0.0681,0.3114,0.181723,33.716,-424.196403,-424.187459,-424.186515,-424.230165,9
114361,CCC1OC2C(O)CC12,2.5019,77.82,-0.2439,0.0617,0.3057,0.182771,33.486,-424.197135,-424.188421,-424.187477,-424.231035,9
114362,COC1CC2C(C)CC12,0.9749,86.0,-0.2414,0.0788,0.3201,0.20574,35.292,-388.258306,-388.249081,-388.248137,-388.292404,9
114363,COC1CC2C(C)OC12,2.4992,79.13,-0.2371,0.0706,0.3077,0.181592,33.694,-424.180848,-424.171801,-424.170856,-424.215195,9
114364,COC1CC2C(O)CC12,2.3708,78.13,-0.2433,0.0669,0.3101,0.183111,33.263,-424.184851,-424.176359,-424.175415,-424.217767,9
114365,OCC1CC2C(O)CC12,0.8195,78.2,-0.2481,0.069,0.3171,0.182735,34.401,-424.186734,-424.17773,-424.176786,-424.22075,9
114366,OCC1CC2C(O)CN12,3.1,74.36,-0.2193,0.0512,0.2706,0.171368,33.346,-440.221932,-440.213191,-440.212247,-440.255756,9
114367,OCC1OC2C(O)CC12,2.2938,70.38,-0.2515,0.0436,0.2951,0.15967,32.047,-460.117132,-460.108764,-460.10782,-460.15071,9
114368,CCC1CC2C(C=O)C12,3.4618,83.95,-0.2368,-0.019,0.2179,0.182019,34.011,-387.071721,-387.06266,-387.061716,-387.105953,9
114369,CCC1CC2C(C=O)N12,3.4768,81.0,-0.2457,-0.0345,0.2112,0.170138,33.28,-403.106324,-403.097342,-403.096398,-403.140612,9
114370,CCC1CC2C1N2C=O,3.8581,82.65,-0.2393,0.0046,0.2439,0.170092,33.176,-403.127411,-403.118405,-403.117461,-403.161466,9
114371,CCC1CN2C(C=O)C12,2.1197,80.08,-0.2414,-0.0387,0.2026,0.170216,33.133,-403.107088,-403.098031,-403.097086,-403.141486,9
114372,CCC1OC2C(C=O)C12,3.3895,76.75,-0.2342,-0.0225,0.2118,0.157748,32.525,-422.991606,-422.982767,-422.981823,-423.025764,9
114373,COC1CC2C(C=O)C12,4.3196,77.24,-0.2335,-0.013,0.2205,0.158128,32.345,-422.991574,-422.98274,-422.981795,-423.025627,9
114374,COC1CC2C1N2C=O,3.6207,75.95,-0.2445,0.0016,0.246,0.146056,31.591,-439.040985,-439.032209,-439.031265,-439.074878,9
114375,COC1CN2C(C=O)C12,2.341,72.52,-0.2421,-0.0266,0.2155,0.146217,31.366,-439.023877,-439.01518,-439.014236,-439.057718,9
114376,OCC1CC2C(C=O)C12,2.2546,76.64,-0.2397,-0.0279,0.2118,0.158514,32.764,-422.993055,-422.984116,-422.983172,-423.027041,9
114377,OCC1CC2C(C=O)N12,4.148,72.76,-0.2432,-0.0488,0.1944,0.147203,31.375,-439.025549,-439.017103,-439.016159,-439.058939,9
114378,OCC1CC2C1N2C=O,4.5369,75.42,-0.2408,0.0034,0.2441,0.146599,31.895,-439.047056,-439.038255,-439.037311,-439.081016,9
114379,OCC1CN2C(C=O)C12,1.7678,72.76,-0.2435,-0.0465,0.1971,0.146892,31.905,-439.027447,-439.01859,-439.017646,-439.061811,9
114380,OCC1OC2C(C=O)C12,3.0658,69.68,-0.2428,-0.03,0.2128,0.134646,30.955,-458.912091,-458.903645,-458.9027,-458.945922,9
114381,CC1(C)C2C(CO)CN12,2.6615,82.65,-0.2228,0.0702,0.293,0.193153,36.804,-404.297434,-404.287703,-404.286759,-404.331798,9
114382,CC1(C)C2CC(CO)C12,1.2032,86.28,-0.2461,0.0779,0.324,0.204865,37.575,-388.257779,-388.248,-388.247055,-388.29199,9
114383,CC1(C)C2CC(CO)N12,2.6373,82.28,-0.2307,0.0659,0.2966,0.193532,36.587,-404.299082,-404.289602,-404.288658,-404.332934,9
114384,CC1(C)C2OC(CO)C12,2.5297,78.77,-0.2385,0.0667,0.3052,0.181138,35.787,-424.179961,-424.170606,-424.169662,-424.213781,9
114385,CC1(O)C2CC(CO)C12,1.3909,78.93,-0.2409,0.0752,0.3161,0.180998,36.534,-424.182141,-424.172604,-424.17166,-424.216143,9
114386,CC1(O)C2OC(CO)C12,2.1208,71.42,-0.2335,0.0619,0.2954,0.157342,34.665,-460.102899,-460.093831,-460.092887,-460.136467,9
114387,CCC1CC2C1C2(C)C,0.1456,93.8,-0.2453,0.0916,0.3369,0.228117,38.832,-352.341218,-352.331219,-352.330275,-352.375473,9
114388,CCC1CC2C1C2(C)O,1.2335,86.28,-0.2399,0.0768,0.3167,0.204331,37.761,-388.265177,-388.255446,-388.254502,-388.299171,9
114389,CCC1OC2C1C2(C)C,1.5128,86.74,-0.2275,0.0844,0.3119,0.203888,37.445,-388.263289,-388.253449,-388.252505,-388.297509,9
114390,CCC1OC2C1C2(C)O,0.4078,79.21,-0.2228,0.0712,0.294,0.18019,36.308,-424.186079,-424.176547,-424.175603,-424.219993,9
114391,COC1CC2C1C2(C)C,0.8857,87.23,-0.2369,0.0914,0.3283,0.204138,37.232,-388.255813,-388.246062,-388.245118,-388.289866,9
114392,COC1CC2C1C2(C)O,2.1974,79.79,-0.2381,0.074,0.3121,0.180308,36.172,-424.179412,-424.16992,-424.168976,-424.213221,9
114393,COC1CN2C1C2(C)C,2.1344,83.57,-0.22,0.0836,0.3036,0.192339,36.477,-404.29433,-404.28466,-404.283716,-404.328395,9
114394,CCC1CC2C1CC2=O,3.0523,82.69,-0.2357,-0.0164,0.2194,0.182163,33.548,-387.089575,-387.080754,-387.07981,-387.123693,9
114395,CCC1CC2C1NC2=O,3.8109,79.09,-0.2415,0.0308,0.2723,0.171749,32.58,-403.162536,-403.153957,-403.153013,-403.196108,9
114396,CCC1CC2C1OC2=N,2.7719,80.17,-0.2575,0.0269,0.2844,0.171571,32.235,-403.139795,-403.131315,-403.130371,-403.17331,9
114397,CCC1CC2C1OC2=O,4.1376,74.97,-0.2704,0.0091,0.2795,0.15958,31.205,-423.044473,-423.036148,-423.035204,-423.077892,9
114398,CCC1CC2N1CC2=O,2.5892,79.06,-0.2263,-0.0269,0.1994,0.170485,32.644,-403.122043,-403.113418,-403.112473,-403.155874,9
114399,CCC1CN2C1CC2=O,3.8016,78.74,-0.2375,-0.0003,0.2372,0.171444,32.176,-403.144026,-403.135522,-403.134578,-403.177551,9
114400,CCC1NC2C1OC2=N,3.3557,77.02,-0.2372,0.0186,0.2558,0.159977,31.734,-419.175742,-419.167388,-419.166443,-419.209053,9
114401,CCC1NC2C1OC2=O,4.793,71.72,-0.2413,0.0014,0.2427,0.148013,30.707,-439.079791,-439.071603,-439.070659,-439.112974,9
114402,CCC1OC2C1CC2=O,3.6246,75.91,-0.2334,-0.0331,0.2004,0.158201,31.967,-423.010149,-423.001588,-423.000644,-423.043951,9
114403,CCC1OC2C1NC2=N,3.9906,77.52,-0.234,0.0184,0.2524,0.159794,32.007,-419.175809,-419.16738,-419.166436,-419.209105,9
114404,CCC1OC2C1NC2=O,4.3274,72.34,-0.2397,0.0093,0.249,0.147825,30.95,-439.081364,-439.073102,-439.072158,-439.114576,9
114405,CCC1OC2C1OC2=N,2.9816,73.43,-0.2602,0.0039,0.2641,0.147493,30.665,-439.058157,-439.049954,-439.04901,-439.091409,9
114406,CCC1OC2C1OC2=O,3.9251,68.23,-0.2617,-0.0139,0.2479,0.135512,29.642,-458.961246,-458.9532,-458.952255,-458.994416,9
114407,COC1CC2C1CC2=O,3.4066,76.31,-0.2368,-0.0157,0.2212,0.158269,31.867,-423.00776,-422.99919,-422.998246,-423.041625,9
114408,COC1CC2C1NC2=O,4.12,72.52,-0.2418,0.0275,0.2693,0.148008,30.785,-439.078009,-439.069734,-439.06879,-439.111351,9
114409,COC1CC2C1OC2=N,3.3032,73.94,-0.2586,0.0266,0.2852,0.147554,30.569,-439.051334,-439.043076,-439.042132,-439.084798,9
114410,COC1CC2C1OC2=O,4.8796,68.78,-0.2653,0.0087,0.2741,0.135644,29.493,-458.955689,-458.947619,-458.946674,-458.988995,9
114411,COC1CN2C1CC2=O,4.0553,72.63,-0.2377,-0.0002,0.2375,0.147431,30.531,-439.060054,-439.051813,-439.050869,-439.093354,9
114412,OCC1CC2C1CC2=O,2.9782,75.57,-0.2374,-0.0181,0.2193,0.158693,32.277,-423.009473,-423.000853,-422.999909,-423.043593,9
114413,OCC1CC2C1NC2=O,3.6636,72.08,-0.244,0.0291,0.2731,0.148285,31.32,-439.08208,-439.073703,-439.072759,-439.115552,9
114414,OCC1CC2C1OC2=N,2.366,73.03,-0.2599,0.0249,0.2849,0.148164,30.946,-439.059712,-439.05145,-439.050506,-439.093102,9
114415,OCC1CC2C1OC2=O,3.2676,67.87,-0.2724,0.0071,0.2795,0.136206,29.901,-458.964457,-458.956364,-458.95542,-458.997721,9
114416,OCC1CC2N1CC2=O,2.6089,71.71,-0.232,-0.0313,0.2007,0.147196,31.274,-439.0409,-439.032519,-439.031575,-439.074711,9
114417,OCC1CN2C1CC2=O,3.7076,71.71,-0.2393,-0.0016,0.2377,0.147962,30.912,-439.063827,-439.055526,-439.054582,-439.097257,9
114418,OCC1NC2C1NC2=O,3.7095,68.39,-0.2359,0.0143,0.2502,0.137468,30.26,-455.120464,-455.112478,-455.111534,-455.15346,9
114419,OCC1NC2C1OC2=N,2.9423,69.42,-0.2485,0.0087,0.2572,0.137259,29.915,-455.097074,-455.089199,-455.088255,-455.129965,9
114420,OCC1NC2C1OC2=O,4.2699,64.22,-0.2522,-0.008,0.2442,0.125184,28.98,-475.000734,-474.992971,-474.992027,-475.033602,9
114421,OCC1OC2C1CC2=O,3.1421,68.42,-0.2415,-0.0416,0.1999,0.135163,30.396,-458.930492,-458.922321,-458.921377,-458.963972,9
114422,OCC1OC2C1NC2=N,3.4921,70.03,-0.242,0.0085,0.2505,0.136758,30.374,-455.096305,-455.088288,-455.087344,-455.129296,9
114423,OCC1OC2C1NC2=O,3.6958,64.9,-0.249,-0.0004,0.2485,0.124728,29.375,-475.001533,-474.993656,-474.992711,-475.034453,9
114424,OCC1OC2C1OC2=N,2.5797,65.97,-0.2658,-0.0059,0.2598,0.12449,29.066,-474.978213,-474.970428,-474.969484,-475.011063,9
114425,OCC1OC2C1OC2=O,3.3794,60.83,-0.2689,-0.0233,0.2456,0.112451,28.092,-494.880854,-494.873205,-494.872261,-494.913629,9
114426,CCC1CC2C3CC1C23,0.2285,87.88,-0.2482,0.0859,0.3342,0.208476,32.699,-351.144073,-351.136077,-351.135132,-351.176412,9
114427,CCC1CC2C3OC1C23,1.6005,80.55,-0.2235,0.0812,0.3047,0.184199,31.266,-387.062269,-387.054479,-387.053535,-387.094537,9
114428,CCC1OC2C3CC1C23,1.4349,81.17,-0.2243,0.0884,0.3127,0.18427,31.23,-387.066029,-387.058273,-387.057329,-387.098228,9
114429,CCC1OC2C3OC1C23,1.8913,73.97,-0.2174,0.0702,0.2876,0.159823,29.801,-422.979424,-422.971893,-422.970949,-423.011499,9
114430,CCN1CC2C3C1CN23,1.4781,81.37,-0.2044,0.0825,0.2868,0.184838,31.012,-383.216313,-383.208576,-383.207632,-383.248459,9
114431,COC1CC2C3CC1C23,1.0679,81.37,-0.2438,0.0857,0.3295,0.184538,31.066,-387.060417,-387.052622,-387.051678,-387.092725,9
114432,COC1CC2C3CC1N23,1.7954,77.46,-0.2318,0.078,0.3098,0.172959,30.209,-403.104896,-403.097163,-403.096219,-403.13726,9
114433,COC1CC2C3OC1C23,2.5533,74.04,-0.2269,0.0732,0.3001,0.160131,29.646,-422.97428,-422.9667,-422.965755,-423.006499,9
114434,COC1CN2C3CC1C23,1.0146,77.76,-0.2271,0.084,0.3112,0.172753,30.159,-403.097284,-403.089624,-403.08868,-403.129514,9
114435,COC1OC2C3CC1C23,1.0705,74.45,-0.2302,0.0899,0.3201,0.160542,29.496,-422.987609,-422.98008,-422.979136,-423.019719,9
114436,COC1OC2C3NC1C23,2.9963,70.05,-0.2157,0.0662,0.2819,0.149112,28.904,-439.011655,-439.004276,-439.003331,-439.043608,9
114437,COC1OC2C3OC1C23,2.3268,67.29,-0.2213,0.0621,0.2834,0.136032,28.059,-458.89538,-458.888083,-458.887138,-458.927361,9
114438,OCC1CC2C3C1CN23,2.5429,76.92,-0.2228,0.0731,0.2959,0.173397,30.493,-403.103457,-403.095814,-403.09487,-403.135542,9
114439,OCC1CC2C3CC1C23,1.1766,80.82,-0.249,0.0794,0.3284,0.185024,31.433,-387.064849,-387.057058,-387.056114,-387.097059,9
114440,OCC1CC2C3CC1N23,2.5731,76.95,-0.2293,0.0737,0.303,0.173512,30.528,-403.110449,-403.102743,-403.101799,-403.14267,9
114441,OCC1CC2C3OC1C23,0.5672,73.45,-0.225,0.0801,0.3051,0.160751,30.009,-422.983179,-422.975588,-422.974644,-423.015335,9
114442,OCC1CN2C3CC1C23,2.6605,77.25,-0.2316,0.0743,0.3059,0.173333,30.485,-403.102835,-403.095202,-403.094258,-403.134933,9
114443,OCC1OC2C3CC1C23,2.6614,73.59,-0.2343,0.0842,0.3185,0.161302,29.644,-422.988001,-422.980654,-422.97971,-423.019799,9
114444,OCC1OC2C3OC1C23,3.0427,66.4,-0.2268,0.0625,0.2894,0.136875,28.205,-458.900997,-458.893881,-458.892936,-458.932669,9
114445,CCC1CC2C3CC2C13,0.1375,89.56,-0.2834,0.0935,0.3769,0.208368,32.169,-351.128904,-351.120991,-351.120047,-351.161294,9
114446,CCC1CC2C3OC2C13,2.1847,81.32,-0.2248,0.075,0.2999,0.183845,31.131,-387.038009,-387.030229,-387.029284,-387.070368,9
114447,CCC1OC2C3CC2C13,1.3492,82.36,-0.2346,0.0987,0.3333,0.184181,30.842,-387.054577,-387.046897,-387.045953,-387.086772,9
114448,CCC1OC2C3OC2C13,1.6042,74.36,-0.235,0.0693,0.3043,0.159508,29.804,-422.961166,-422.953611,-422.952666,-422.993357,9
114449,COC1CC2C3CC2C13,1.0278,83.17,-0.2457,0.0956,0.3413,0.184473,30.504,-387.044899,-387.03724,-387.036296,-387.077115,9
114450,COC1CC2C3OC2C13,2.7835,75.01,-0.2279,0.0789,0.3068,0.159901,29.479,-422.953461,-422.945924,-422.94498,-422.985677,9
114451,COC1OC2C3CC2C13,0.7195,75.66,-0.2458,0.1008,0.3467,0.160599,29.02,-422.976556,-422.969162,-422.968218,-423.008551,9
114452,COC1OC2C3NC2C13,1.6705,71.78,-0.2341,0.0831,0.3172,0.149048,28.393,-439.006671,-438.99936,-438.998416,-439.038662,9
114453,COC1OC2C3OC2C13,1.7903,67.77,-0.2376,0.0738,0.3114,0.135898,27.994,-458.882608,-458.875337,-458.874393,-458.914596,9
114454,OCC1CC2C3CC2C13,1.2486,82.38,-0.2623,0.0798,0.3422,0.184943,30.89,-387.049835,-387.042145,-387.041201,-387.082065,9
114455,OCC1CC2C3OC2C13,2.1852,74.25,-0.2265,0.0707,0.2972,0.160375,29.859,-422.958985,-422.951418,-422.950474,-422.991205,9
114456,OCC1OC2C3CC2C13,2.5621,74.73,-0.2427,0.0925,0.3353,0.161282,29.148,-422.976803,-422.969575,-422.968631,-423.008564,9
114457,OCC1OC2C3NC2C13,1.9253,70.91,-0.2385,0.0741,0.3126,0.149759,28.498,-439.007019,-438.999883,-438.998939,-439.038762,9
114458,OCC1OC2C3OC2C13,0.5578,66.91,-0.2431,0.0621,0.3052,0.136559,28.116,-458.882929,-458.875828,-458.874884,-458.914669,9
114459,CCC1CC2C3CC3C12,0.2689,88.26,-0.2298,0.0788,0.3086,0.207125,33.714,-351.10292,-351.094574,-351.09363,-351.135781,9
114460,CCC1CC2C3OC3C12,1.6642,81.12,-0.2499,0.0718,0.3217,0.182835,32.149,-387.030894,-387.022777,-387.021833,-387.06355,9
114461,CCC1OC2C3CC3C12,1.6959,81.03,-0.2408,0.0654,0.3062,0.183309,32.067,-387.031073,-387.022984,-387.02204,-387.063823,9
114462,CCC1OC2C3CN3C12,0.533,77.63,-0.2282,0.0519,0.2801,0.171568,31.264,-403.065578,-403.057577,-403.056633,-403.098362,9
114463,CCC1OC2C3NC3C12,2.9456,78.34,-0.2283,0.0666,0.2949,0.17161,31.316,-403.067951,-403.060012,-403.059068,-403.100436,9
114464,CCC1OC2C3OC3C12,2.6274,74.29,-0.2455,0.0538,0.2994,0.158853,30.532,-422.952857,-422.945013,-422.944068,-422.985319,9
114465,COC1CC2C3CC3C12,0.9366,81.78,-0.2306,0.0738,0.3044,0.183182,32.022,-387.021043,-387.012974,-387.01203,-387.053569,9
114466,COC1CC2C3CN3C12,2.6175,78.23,-0.2196,0.0621,0.2817,0.171605,31.154,-403.056995,-403.04905,-403.048106,-403.089425,9
114467,COC1CC2C3NC3C12,1.2694,78.77,-0.218,0.0715,0.2895,0.171545,31.235,-403.059295,-403.051328,-403.050383,-403.091884,9
114468,COC1CC2C3OC3C12,1.9562,74.79,-0.2417,0.0701,0.3119,0.158798,30.466,-422.945098,-422.937218,-422.936274,-422.977656,9
114469,COC1CN2C3CC3C12,1.2681,78.4,-0.215,0.0639,0.2788,0.171671,30.983,-403.056974,-403.049078,-403.048134,-403.089386,9
114470,OCC1CC2C1C1CN21,2.4178,77.91,-0.2202,0.0716,0.2918,0.171906,31.543,-403.064731,-403.056735,-403.055791,-403.097283,9
114471,OCC1CC2C3CC3C12,1.3146,81.2,-0.2325,0.076,0.3085,0.183706,32.434,-387.023239,-387.0151,-387.014156,-387.055982,9
114472,OCC1CC2C3CN3C12,1.0312,77.71,-0.2209,0.0703,0.2912,0.17205,31.613,-403.059369,-403.051328,-403.050383,-403.092086,9
114473,OCC1CC2C3NC3C12,3.0186,77.62,-0.2273,0.0689,0.2962,0.172343,31.643,-403.066706,-403.058729,-403.057785,-403.099267,9
114474,OCC1CC2C3OC3C12,2.5696,73.63,-0.2492,0.0656,0.3148,0.15955,30.882,-422.95195,-422.944054,-422.94311,-422.984482,9
114475,OCC1OC2C3CC3C12,2.8109,73.8,-0.2437,0.0551,0.2988,0.160337,30.455,-422.952451,-422.944785,-422.943841,-422.984807,9
114476,OCC1OC2C3CN3C12,1.6142,70.44,-0.2358,0.0418,0.2777,0.148505,29.703,-438.986221,-438.978622,-438.977678,-439.018618,9
114477,OCC1OC2C3NC3C12,4.1519,70.76,-0.2358,0.0562,0.292,0.148579,29.794,-438.989842,-438.982243,-438.981299,-439.022172,9
114478,OCC1OC2C3OC3C12,3.6213,66.79,-0.2484,0.0437,0.2921,0.135788,29.008,-458.874291,-458.866792,-458.865847,-458.906577,9
114479,CCC1CC2C=CCC12,0.1748,89.73,-0.2309,0.0288,0.2597,0.20772,33.656,-351.163244,-351.154698,-351.153753,-351.196738,9
114480,CCC1CC2N=COC12,1.7065,77.86,-0.2417,0.0202,0.2618,0.172656,30.935,-403.158297,-403.150145,-403.149201,-403.191739,9
114481,CCC1OC2C=CCC12,1.8027,82.48,-0.237,0.0126,0.2496,0.184103,31.959,-387.091074,-387.082861,-387.081917,-387.124061,9
114482,COC1CC2C=CCC12,1.011,83.63,-0.229,0.0313,0.2603,0.183794,32.004,-387.080829,-387.072465,-387.071521,-387.114648,9
114483,COC1CC2N=COC12,2.1665,71.63,-0.2431,0.0207,0.2638,0.148602,29.261,-439.070262,-439.062335,-439.061391,-439.103818,9
114484,OCC1CC2C=CCC12,1.269,82.57,-0.2323,0.0268,0.2591,0.184323,32.387,-387.083461,-387.075153,-387.074209,-387.116616,9
114485,OCC1CC2N=COC12,1.7587,70.76,-0.2443,0.0182,0.2625,0.149175,29.681,-439.078255,-439.070291,-439.069347,-439.111644,9
114486,OCC1OC2C=CCC12,2.8933,74.98,-0.2434,0.0041,0.2475,0.161207,30.275,-423.01277,-423.005011,-423.004067,-423.045289,9
114487,CCC1CC2CC(=O)C12,2.7565,82.41,-0.2356,-0.0196,0.216,0.182029,33.546,-387.090392,-387.081554,-387.08061,-387.124497,9
114488,CCC1CC2CC(=O)N12,3.4651,79.13,-0.2354,-0.0011,0.2343,0.171309,32.313,-403.148224,-403.139744,-403.138799,-403.181458,9
114489,CCC1CC2NC(=O)C12,3.5653,78.91,-0.2416,0.0274,0.269,0.171714,32.591,-403.162328,-403.153763,-403.152819,-403.195849,9
114490,CCC1CC2OC(=N)C12,2.6375,79.79,-0.2574,0.0253,0.2826,0.171421,32.316,-403.139559,-403.131056,-403.130112,-403.173104,9
114491,CCC1CC2OC(=O)C12,4.1042,74.66,-0.2696,0.0081,0.2777,0.159465,31.268,-423.044276,-423.035935,-423.034991,-423.077741,9
114492,CCC1CN2CC(=O)C12,2.022,78.74,-0.232,-0.0301,0.2019,0.170498,32.518,-403.122327,-403.113654,-403.11271,-403.156271,9
114493,CCC1OC2CC(=O)C12,1.8026,75.68,-0.2463,-0.0293,0.217,0.157967,32.039,-423.016237,-423.00766,-423.006716,-423.049984,9
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114500,COC1CC2OC(=N)C12,3.6176,73.7,-0.2554,0.0257,0.2811,0.147435,30.65,-439.052751,-439.044515,-439.04357,-439.086047,9
114501,COC1CC2OC(=O)C12,5.0183,68.56,-0.2652,0.0086,0.2738,0.135485,29.607,-458.957985,-458.949912,-458.948968,-458.991193,9
114502,COC1CN2CC(=O)C12,3.1352,72.71,-0.2333,-0.0286,0.2047,0.146432,30.892,-439.036111,-439.027673,-439.026729,-439.070003,9
114503,OCC1CC2CC(=O)C12,1.4995,75.31,-0.2389,-0.0223,0.2166,0.158614,32.264,-423.010847,-423.002231,-423.001287,-423.044763,9
114504,OCC1CC2CC(=O)N12,3.2539,71.85,-0.2452,-0.012,0.2332,0.14878,30.174,-439.073958,-439.066174,-439.06523,-439.10631,9
114505,OCC1CC2NC(=O)C12,2.375,71.83,-0.2443,0.0252,0.2695,0.148301,31.303,-439.083047,-439.074695,-439.073751,-439.11643,9
114506,OCC1CC2OC(=N)C12,1.4052,72.69,-0.2596,0.0229,0.2826,0.148007,31.033,-439.060032,-439.051743,-439.050799,-439.093418,9
114507,OCC1CC2OC(=O)C12,2.927,67.61,-0.2719,0.0057,0.2776,0.136011,29.996,-458.964584,-458.956451,-458.955507,-458.997895,9
114508,OCC1CN2CC(=O)C12,1.331,71.69,-0.2333,-0.0328,0.2005,0.147052,31.236,-439.042435,-439.03397,-439.033026,-439.07626,9
114509,OCC1OC2CC(=O)C12,2.6689,68.42,-0.2534,-0.036,0.2174,0.135027,30.405,-458.936856,-458.928708,-458.927763,-458.970193,9
114510,CC1CC2CC(CO)C12,1.2701,85.22,-0.2572,0.0731,0.3303,0.206195,35.686,-388.255848,-388.246556,-388.245611,-388.29009,9
114511,CC1CC2OC(CO)C12,2.6157,77.97,-0.2422,0.0669,0.309,0.182699,33.849,-424.185412,-424.176516,-424.175572,-424.219306,9
114512,CC1OC2CC(CO)C12,2.5693,78.07,-0.2376,0.0632,0.3007,0.182246,34.136,-424.183623,-424.174548,-424.173604,-424.217894,9
114513,CCC1CC2CC(C)C12,0.1335,91.98,-0.2578,0.0694,0.3272,0.229691,36.892,-352.33476,-352.325277,-352.324333,-352.369221,9
114514,CCC1CC2CC(O)C12,1.4165,85.18,-0.2482,0.0651,0.3134,0.205973,35.779,-388.263227,-388.253914,-388.25297,-388.297676,9
114515,CCC1CC2OC(C)C12,1.699,85.31,-0.2337,0.0745,0.3081,0.20553,35.486,-388.263278,-388.253917,-388.252972,-388.297828,9
114516,CCC1OC2CC(C)C12,1.66,85.46,-0.2337,0.0757,0.3094,0.205627,35.463,-388.26372,-388.254413,-388.253468,-388.298004,9
114517,CCC1OC2CC(O)C12,0.5824,77.97,-0.2419,0.0614,0.3033,0.182236,34.166,-424.190961,-424.181998,-424.181054,-424.224796,9
114518,CCC1OC2CN(C)C12,1.9872,83.45,-0.2112,0.0788,0.29,0.193521,34.571,-404.303007,-404.293788,-404.292844,-404.337102,9
114519,CCN1CC2OC(C)C12,1.993,83.37,-0.2117,0.0794,0.2911,0.193522,34.574,-404.305703,-404.296583,-404.295639,-404.339595,9
114520,CN1CC2OC(CO)C12,3.2475,75.73,-0.2153,0.0626,0.2779,0.170648,32.952,-440.223865,-440.215075,-440.214131,-440.257544,9
114521,COC1CC2CC(C)C12,1.0297,85.7,-0.2418,0.0703,0.312,0.205753,35.244,-388.255061,-388.245792,-388.244847,-388.289337,9
114522,COC1CC2CC(O)C12,2.957,78.17,-0.2416,0.0629,0.3046,0.182999,33.456,-424.186441,-424.177782,-424.176838,-424.219863,9
114523,COC1CC2OC(C)C12,2.1072,78.78,-0.2341,0.0702,0.3043,0.181816,33.691,-424.182726,-424.173761,-424.172817,-424.216569,9
114524,COC1CN2CC(C)C12,1.4464,82.15,-0.2099,0.0607,0.2706,0.194344,34.17,-404.288546,-404.27943,-404.278486,-404.322838,9
114525,COC1CN2CC(O)C12,0.5199,75.45,-0.2125,0.0527,0.2652,0.170234,33.21,-440.208518,-440.199512,-440.198568,-440.242769,9
114526,OCC1CC2CC(O)C12,2.1587,77.99,-0.2503,0.0645,0.3149,0.182636,34.509,-424.184873,-424.175805,-424.17486,-424.218991,9
114527,OCC1CN2CC(O)C12,2.8589,74.41,-0.2109,0.0523,0.2632,0.17129,33.391,-440.217915,-440.209036,-440.208092,-440.251758,9
114528,OCC1OC2CC(O)C12,1.6928,70.64,-0.25,0.0529,0.303,0.15924,32.535,-460.112328,-460.103783,-460.102839,-460.14576,9
114529,CCC1CC2CC(C1)O2,1.5599,84.25,-0.2354,0.0746,0.31,0.20815,33.394,-388.290195,-388.281809,-388.280865,-388.323201,9
114530,CCC1CC2CC(C2)C1,0.0861,91.85,-0.2712,0.0796,0.3508,0.232216,34.794,-352.365832,-352.357279,-352.356334,-352.398799,9
114531,CCC1CC2CC(C2)O1,1.2738,85.36,-0.2337,0.0844,0.318,0.207932,33.5,-388.288605,-388.280263,-388.279319,-388.321419,9
114532,CCC1CN2CC(C2)O1,0.301,81.82,-0.2082,0.084,0.2922,0.196269,32.631,-404.313803,-404.305587,-404.304642,-404.346583,9
114533,CCC1OC2CC(C2)O1,1.3359,78.38,-0.2406,0.0915,0.3322,0.183714,32.137,-424.213557,-424.205468,-424.204524,-424.246158,9
114534,COC1CC2CC(C1)O2,1.709,77.75,-0.2348,0.082,0.3169,0.184313,31.687,-424.208648,-424.2006,-424.199656,-424.241173,9
114535,COC1CC2CC(C2)C1,1.0574,85.31,-0.2432,0.0793,0.3225,0.208274,33.215,-388.281413,-388.273049,-388.272104,-388.314378,9
114536,COC1CC2CC(C2)O1,0.5368,78.3,-0.2501,0.0884,0.3386,0.184427,31.636,-424.212734,-424.204731,-424.203787,-424.245168,9
114537,COC1CN2CC(C2)O1,0.9961,74.87,-0.2125,0.0888,0.3013,0.172704,30.792,-440.2383,-440.230431,-440.229487,-440.270659,9
114538,OCC1CC2CC(C1)O2,2.7641,77.06,-0.2336,0.0737,0.3074,0.184652,32.188,-424.211002,-424.202775,-424.201831,-424.24397,9
114539,OCC1CC2CC(C2)C1,1.2413,84.76,-0.2617,0.078,0.3398,0.208747,33.536,-388.287441,-388.279085,-388.27814,-388.320304,9
114540,OCC1CC2CC(C2)O1,2.6782,77.83,-0.2435,0.0796,0.3231,0.185026,31.822,-424.211864,-424.203959,-424.203015,-424.244306,9
114541,OCC1CN2CC(C2)O1,1.6484,74.29,-0.2169,0.0787,0.2956,0.173263,31.002,-440.236537,-440.228731,-440.227787,-440.269027,9
114542,OCC1OC2CC(C2)O1,0.7403,71.2,-0.2361,0.076,0.3121,0.159689,30.989,-460.129297,-460.121128,-460.120184,-460.162576,9
114543,CC12CC(C1)CC2CO,1.3465,85.23,-0.2614,0.0791,0.3405,0.207118,35.155,-388.283498,-388.274674,-388.27373,-388.316556,9
114544,CC12CC(C1)OC2CO,2.8527,77.84,-0.2423,0.0755,0.3178,0.18342,33.407,-424.20666,-424.19827,-424.197326,-424.23935,9
114545,CC12CC(CC1CO)O2,2.6501,77.8,-0.2398,0.074,0.3139,0.182706,33.998,-424.207495,-424.198778,-424.197834,-424.240613,9
114546,CCC1CC2CC1(C)C2,0.118,92.31,-0.2806,0.0851,0.3657,0.230498,36.451,-352.362965,-352.353908,-352.352964,-352.396196,9
114547,CCC1CC2CC1(C)O2,1.6121,84.73,-0.2374,0.0848,0.3222,0.206188,35.271,-388.287433,-388.278508,-388.277564,-388.320647,9
114548,CCC1CC2CC1(O)C2,1.2859,84.94,-0.2532,0.0762,0.3295,0.207073,35.213,-388.290925,-388.282188,-388.281244,-388.323888,9
114549,CCC1CN2CC1(O)C2,0.9633,81.07,-0.2241,0.0659,0.2899,0.195676,34.228,-404.31719,-404.308614,-404.30767,-404.350081,9
114550,CCC1OC2CC1(C)C2,1.5989,85.42,-0.2339,0.0861,0.32,0.206264,35.144,-388.284578,-388.27573,-388.274786,-388.317706,9
114551,CCC1OC2CC1(O)C2,2.2256,78.15,-0.2368,0.0692,0.306,0.182692,33.985,-424.210227,-424.201643,-424.200699,-424.243165,9
114552,COC1CC2CC1(C)C2,0.9056,85.96,-0.245,0.0894,0.3344,0.206578,34.807,-388.281721,-388.272889,-388.271945,-388.3148,9
114553,COC1CC2CC1(C)O2,1.5361,78.39,-0.2391,0.0883,0.3274,0.182247,33.634,-424.204906,-424.196196,-424.195252,-424.238006,9
114554,COC1CC2CC1(O)C2,2.0048,78.44,-0.2469,0.0858,0.3327,0.183362,33.376,-424.20984,-424.201432,-424.200487,-424.242545,9
114555,COC1CN2CC1(O)C2,0.6383,74.8,-0.2188,0.0664,0.2852,0.171576,32.641,-440.231832,-440.223468,-440.222523,-440.264576,9
114556,COC1OC2CC1(C)C2,0.862,78.83,-0.2457,0.0947,0.3404,0.182523,33.411,-424.209404,-424.200782,-424.199838,-424.242377,9
114557,COC1OC2CC1(O)C2,0.7048,71.42,-0.2505,0.0814,0.3319,0.159245,32.011,-460.13529,-460.127073,-460.126129,-460.167907,9
114558,OCC1CC2CC1(O)C2,1.6983,77.83,-0.2553,0.0745,0.3298,0.1837,33.928,-424.21143,-424.202914,-424.201969,-424.244246,9
114559,OCC1CN2CC1(O)C2,2.0404,74.01,-0.2246,0.0639,0.2885,0.172255,32.953,-440.237657,-440.229297,-440.228353,-440.270419,9
114560,OCC1OC2CC1(O)C2,3.8241,70.65,-0.2435,0.0612,0.3048,0.159851,32.251,-460.131636,-460.123526,-460.122581,-460.164123,9
114561,CCC1CC2CC12C#C,0.7658,90.64,-0.2286,0.0405,0.2691,0.181398,35.772,-349.902615,-349.89334,-349.892396,-349.936496,9
114562,CCC1CC2CC12C#N,4.3447,84.66,-0.2664,0.0198,0.2862,0.171336,33.507,-366.010774,-366.001892,-366.000948,-366.044475,9
114563,CCC1CC2NC12C#C,1.209,87.58,-0.2215,0.0313,0.2527,0.169963,34.944,-365.941959,-365.932833,-365.931889,-365.975743,9
114564,CCC1CC2NC12C#N,3.4241,81.73,-0.2508,0.0098,0.2606,0.159783,32.752,-382.047727,-382.038976,-382.038032,-382.081358,9
114565,CCC1CC2OC12C#C,1.797,83.32,-0.2424,0.0201,0.2625,0.156997,34.211,-385.823824,-385.814783,-385.813839,-385.857622,9
114566,CCC1CC2OC12C#N,4.2747,77.59,-0.2762,-0.0027,0.2735,0.146753,32.099,-401.927884,-401.919203,-401.918259,-401.961521,9
114567,CCC1CN2CC12C#C,1.8609,86.74,-0.2313,0.0197,0.2509,0.169721,34.801,-365.93793,-365.92879,-365.927846,-365.971803,9
114568,CCC1CN2CC12C#N,4.7235,80.8,-0.2589,-0.002,0.2569,0.159591,32.616,-382.043468,-382.034722,-382.033777,-382.077111,9
114569,CCC1NC2CC12C#N,3.5697,81.65,-0.2367,0.016,0.2528,0.159843,32.927,-382.046171,-382.037415,-382.036471,-382.079773,9
114570,CCC1OC2CC12C#C,0.8532,83.47,-0.2318,0.0323,0.2641,0.157212,34.281,-385.820747,-385.811746,-385.810802,-385.854401,9
114571,CCC1OC2CC12C#N,3.109,77.79,-0.2616,0.0099,0.2715,0.147068,32.055,-401.92729,-401.918667,-401.917723,-401.960798,9
114572,CCN1CC2CC12C#N,4.5576,81.83,-0.2315,0.0082,0.2397,0.159139,32.769,-382.041094,-382.032337,-382.031393,-382.074704,9
114573,CNC1CC2NC12C#N,4.1307,78.98,-0.2275,0.01,0.2375,0.148627,32.022,-398.086186,-398.077566,-398.076621,-398.119673,9
114574,CNC1CC2OC12C#N,4.8812,74.89,-0.2348,-0.0031,0.2318,0.135539,31.421,-417.965382,-417.956811,-417.955866,-417.998906,9
114575,CNC1CN2CC12C#N,5.3235,78.19,-0.2349,-0.0022,0.2327,0.148262,32.019,-398.080173,-398.071493,-398.070549,-398.113837,9
114576,COC1CC2CC12C#C,1.5347,84.31,-0.2319,0.0392,0.2711,0.157507,34.058,-385.819443,-385.810425,-385.809481,-385.853146,9
114577,COC1CC2CC12C#N,4.8089,78.42,-0.2645,0.0182,0.2827,0.147468,31.788,-401.927093,-401.91847,-401.917526,-401.960637,9
114578,COC1CC2NC12C#C,2.0352,81.25,-0.2246,0.0296,0.2542,0.145869,33.299,-401.854305,-401.845385,-401.844441,-401.888036,9
114579,COC1CC2NC12C#N,2.5191,75.13,-0.2518,0.0053,0.2571,0.135726,31.099,-417.96136,-417.952813,-417.951869,-417.99497,9
114580,COC1CC2OC12C#C,2.8022,77.06,-0.2457,0.0184,0.2641,0.132924,32.562,-421.735542,-421.726716,-421.725772,-421.769257,9
114581,COC1CC2OC12C#N,3.4717,71.14,-0.2668,-0.0078,0.259,0.122733,30.442,-437.840801,-437.832322,-437.831377,-437.874416,9
114582,COC1CN2CC12C#C,1.7025,80.04,-0.2384,0.0143,0.2527,0.145874,33.08,-401.855221,-401.846347,-401.845402,-401.888893,9
114583,COC1CN2CC12C#N,3.7535,74.34,-0.2658,-0.0072,0.2586,0.135635,30.944,-417.960449,-417.951934,-417.95099,-417.993991,9
114584,OCC1CC2CC12C#C,1.2225,83.48,-0.2302,0.039,0.2692,0.15801,34.476,-385.822533,-385.813476,-385.812532,-385.856297,9
114585,OCC1CC2CC12C#N,4.2495,77.55,-0.268,0.0181,0.2862,0.147954,32.201,-401.930403,-401.921749,-401.920805,-401.963956,9
114586,OCC1CC2NC12C#C,0.8705,80.33,-0.2235,0.0296,0.2531,0.146512,33.697,-401.862108,-401.853169,-401.852225,-401.895814,9
114587,OCC1CC2NC12C#N,3.0577,74.55,-0.2529,0.0079,0.2608,0.136322,31.499,-417.967571,-417.959016,-417.958072,-418.001095,9
114588,OCC1CC2OC12C#C,0.7811,76.13,-0.2447,0.018,0.2627,0.133576,32.937,-421.743775,-421.734943,-421.733999,-421.777446,9
114589,OCC1CC2OC12C#N,3.6272,70.46,-0.2783,-0.0051,0.2731,0.123292,30.832,-437.847541,-437.839063,-437.838119,-437.881066,9
114590,OCC1CN2CC12C#C,2.6942,79.62,-0.2329,0.0182,0.2511,0.146288,33.512,-401.857547,-401.848618,-401.847674,-401.891337,9
114591,OCC1CN2CC12C#N,4.9567,73.74,-0.2604,-0.0037,0.2567,0.1361,31.344,-417.962823,-417.954277,-417.953333,-417.996404,9
114592,OCC1NC2CC12C#N,3.7184,74.2,-0.2485,0.0093,0.2578,0.137082,31.125,-417.967098,-417.958821,-417.957877,-418.000272,9
114593,OCC1OC2CC12C#C,2.0761,75.91,-0.2398,0.026,0.2658,0.1342,32.658,-421.741157,-421.732562,-421.731618,-421.774492,9
114594,OCC1OC2CC12C#N,3.3607,70.35,-0.2721,0.0032,0.2753,0.124024,30.466,-437.846784,-437.838567,-437.837623,-437.879937,9
114595,CCC1CC2CC12C=O,3.0506,84.5,-0.2428,-0.023,0.2198,0.18144,34.455,-387.083117,-387.073867,-387.072923,-387.117328,9
114596,CCC1CC2NC12C=O,2.6116,81.66,-0.238,-0.0342,0.2039,0.170378,33.468,-403.123487,-403.114508,-403.113564,-403.157289,9
114597,CCC1CC2OC12C=O,3.8635,77.41,-0.2557,-0.0411,0.2146,0.157071,32.954,-422.999283,-422.990261,-422.989316,-423.033392,9
114598,CCC1CN2CC12C=O,2.7947,80.39,-0.2455,-0.032,0.2135,0.170059,33.468,-403.118632,-403.109584,-403.10864,-403.152728,9
114599,CCC1OC2CC12C=O,2.0298,77.73,-0.2493,-0.0308,0.2185,0.157284,32.974,-423.001009,-422.992041,-422.991097,-423.034963,9
114600,CCN1CC2CC12C=O,3.0345,81.62,-0.2233,-0.0276,0.1957,0.169636,33.598,-403.116614,-403.107591,-403.106647,-403.150464,9
114601,COC1CC2CC12C=O,3.6506,78.31,-0.2441,-0.0242,0.2199,0.157613,32.745,-423.000337,-422.991354,-422.99041,-423.03432,9
114602,COC1CC2NC12C=O,3.5795,75.5,-0.2424,-0.0361,0.2063,0.146286,31.837,-439.036463,-439.027695,-439.026751,-439.070199,9
114603,COC1CC2OC12C=O,1.9289,70.76,-0.2532,-0.0432,0.21,0.133194,31.308,-458.917578,-458.908764,-458.90782,-458.951753,9
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114605,OCC1CC2CC12C=O,3.9942,77.21,-0.2396,-0.0192,0.2204,0.158075,33.129,-423.003741,-422.994722,-422.993778,-423.037813,9
114606,OCC1CC2NC12C=O,2.3141,74.05,-0.2428,-0.0401,0.2028,0.147057,32.2,-439.045016,-439.036225,-439.035281,-439.078908,9
114607,OCC1CC2OC12C=O,4.0815,70.13,-0.2525,-0.0372,0.2153,0.133588,31.698,-458.920806,-458.911936,-458.910992,-458.954989,9
114608,OCC1CN2CC12C=O,1.3697,73.21,-0.2472,-0.0367,0.2105,0.146732,32.155,-439.038814,-439.030008,-439.029064,-439.07279,9
114609,OCC1OC2CC12C=O,0.9719,70.2,-0.2572,-0.0374,0.2198,0.134273,31.375,-458.921304,-458.912749,-458.911805,-458.954887,9
114610,CCC12CC1CC2CO,1.2138,85.86,-0.242,0.0778,0.3199,0.20519,36.985,-388.262096,-388.252272,-388.251328,-388.296908,9
114611,CCC12CC1CC2OC,1.0187,86.56,-0.2402,0.0824,0.3226,0.204707,36.579,-388.260411,-388.250595,-388.249651,-388.295234,9
114612,CCC12CC1OC2CO,2.7159,78.2,-0.2392,0.0621,0.3013,0.181455,35.186,-424.182346,-424.172954,-424.17201,-424.216844,9
114613,CCC12CN1CC2CO,2.5882,81.76,-0.2268,0.0723,0.2991,0.193747,36.023,-404.300892,-404.291225,-404.290281,-404.335705,9
114614,CCC12CN1CC2OC,1.5976,82.75,-0.2291,0.0701,0.2991,0.193105,35.692,-404.298468,-404.288756,-404.287812,-404.333397,9
114615,CCC12NC1CC2CO,2.5903,82.06,-0.2215,0.0709,0.2923,0.193953,36.218,-404.303677,-404.294022,-404.293078,-404.338319,9
114616,CCC12NC1CC2OC,2.0641,83.29,-0.2217,0.0736,0.2953,0.193083,35.892,-404.297141,-404.287408,-404.286464,-404.332006,9
114617,CCC12OC1CC2CO,1.0519,78.61,-0.2452,0.0773,0.3225,0.180966,35.577,-424.189574,-424.179937,-424.178993,-424.224315,9
114618,CCC12OC1CC2OC,2.5047,79.43,-0.2441,0.0752,0.3193,0.180224,35.241,-424.183068,-424.173385,-424.172441,-424.218008,9
114619,CCC1CC2CC12CC,0.2994,92.87,-0.2402,0.0807,0.3209,0.228548,38.282,-352.341776,-352.331721,-352.330777,-352.376785,9
114620,CCC1CC2CC12CO,1.5285,86.15,-0.2482,0.0692,0.3175,0.205148,36.955,-388.26218,-388.252342,-388.251398,-388.297042,9
114621,CCC1CC2CC12OC,0.9322,85.96,-0.2413,0.0836,0.3249,0.204553,36.759,-388.255287,-388.245474,-388.24453,-388.290048,9
114622,CCC1CC2NC12CO,1.6222,82.36,-0.2304,0.0636,0.2941,0.193986,36.071,-404.304086,-404.294489,-404.293544,-404.338649,9
114623,CCC1CC2OC12CC,1.6981,85.72,-0.2426,0.0899,0.3325,0.204324,36.858,-388.269894,-388.260025,-388.259081,-388.304774,9
114624,CCC1CC2OC12CO,1.9856,78.36,-0.2558,0.0815,0.3373,0.181425,35.114,-424.191826,-424.182468,-424.181524,-424.226053,9
114625,CCC1CN2CC12CO,2.5909,81.66,-0.2362,0.072,0.3081,0.194398,35.413,-404.304694,-404.295356,-404.294412,-404.338884,9
114626,CCC1OC2CC12CC,1.7197,85.73,-0.2275,0.0752,0.3028,0.204378,36.848,-388.260988,-388.25116,-388.250216,-388.295876,9
114627,CCC1OC2CC12CO,1.407,78.6,-0.2353,0.0663,0.3015,0.18119,35.407,-424.182501,-424.172972,-424.172028,-424.217183,9
114628,CCC1OC2CC12OC,2.0217,78.95,-0.2299,0.0774,0.3073,0.180272,35.374,-424.172418,-424.162796,-424.161852,-424.207133,9
114629,COC12CC1CC2CO,2.195,79.11,-0.2379,0.0685,0.3063,0.181343,35.404,-424.177714,-424.168226,-424.167282,-424.211943,9
114630,COC12CC1OC2CO,2.5568,71.48,-0.2415,0.0584,0.2999,0.157332,33.724,-460.09338,-460.084192,-460.083247,-460.127687,9
114631,COC1CC2CC12CO,1.884,79.32,-0.2415,0.078,0.3195,0.18135,35.266,-424.181326,-424.171695,-424.170751,-424.21632,9
114632,COC1CC2CC12OC,0.9204,79.65,-0.2392,0.0857,0.3249,0.180766,35.039,-424.173473,-424.163907,-424.162963,-424.208056,9
114633,COC1CC2NC12CO,2.1496,76.03,-0.232,0.0564,0.2884,0.1703,34.274,-440.218859,-440.209649,-440.208705,-440.252828,9
114634,COC1CC2OC12CO,2.6873,72.18,-0.2487,0.064,0.3127,0.156977,33.774,-460.102376,-460.092976,-460.092031,-460.137327,9
114635,COC1CN2CC12CO,1.7876,75.62,-0.2362,0.0587,0.2949,0.169756,34.352,-440.217765,-440.208276,-440.207332,-440.252753,9
114636,OCC1CC2CC12CO,3.0452,78.94,-0.2378,0.0548,0.2927,0.183012,34.702,-424.19001,-424.181037,-424.180092,-424.223453,9
114637,OCC1CC2NC12CO,2.0186,75.38,-0.2283,0.0593,0.2876,0.171555,33.96,-440.231694,-440.222842,-440.221898,-440.26506,9
114638,OCC1CC2OC12CO,0.618,71.28,-0.2558,0.0656,0.3213,0.157818,34.051,-460.110979,-460.101673,-460.100729,-460.145547,9
114639,OCC1CN2CC12CO,2.9403,74.66,-0.2377,0.066,0.3037,0.170951,34.132,-440.224643,-440.215519,-440.214574,-440.258715,9
114640,OCC1OC2CC12CO,1.7297,71.19,-0.241,0.0399,0.281,0.158708,33.315,-460.104724,-460.095944,-460.095,-460.138133,9
114641,CCC1CC2CC1C2=O,2.8829,82.01,-0.2311,-0.0013,0.2298,0.183893,32.504,-387.10376,-387.09544,-387.094495,-387.136718,9
114642,CCC1CC2NC1C2=O,3.4545,78.21,-0.2407,-0.0101,0.2305,0.172327,31.837,-403.138835,-403.130604,-403.12966,-403.17177,9
114643,CCC1CC2OC1C2=O,2.6977,74.63,-0.248,-0.0141,0.2339,0.15948,31.262,-423.019306,-423.011106,-423.010162,-423.05232,9
114644,CCC1OC2CC1C2=O,2.4855,75.47,-0.2258,-0.0185,0.2074,0.159265,31.328,-423.018905,-423.010746,-423.009802,-423.051788,9
114645,CCN1CC2CC1C2=O,3.2847,79.72,-0.2105,-0.0072,0.2033,0.171592,31.908,-403.130826,-403.12259,-403.121646,-403.163712,9
114646,COC1CC2CC1C2=O,3.8062,75.84,-0.2329,-0.001,0.2319,0.159925,30.837,-423.019012,-423.010953,-423.010008,-423.0518,9
114647,COC1CC2NC1C2=O,4.3816,72.09,-0.2419,-0.0111,0.2308,0.148265,30.21,-439.053086,-439.045096,-439.044152,-439.085882,9
114648,COC1CC2OC1C2=O,3.5147,68.47,-0.2499,-0.0156,0.2343,0.13547,29.616,-458.933193,-458.925255,-458.924311,-458.966028,9
114649,COC1OC2CC1C2=O,2.9771,69.1,-0.2326,-0.0173,0.2152,0.13557,29.542,-458.940996,-458.933121,-458.932177,-458.973671,9
114650,OCC1CC2CC1C2=O,1.9327,74.92,-0.2329,-0.0027,0.2302,0.160435,31.23,-423.02473,-423.016618,-423.015673,-423.057568,9
114651,OCC1CC2NC1C2=O,2.6622,71.22,-0.2427,-0.0117,0.231,0.148879,30.552,-439.059476,-439.051461,-439.050517,-439.092278,9
114652,OCC1CC2OC1C2=O,2.2805,67.68,-0.25,-0.0157,0.2343,0.135994,29.976,-458.939509,-458.931532,-458.930588,-458.972383,9
114653,OCC1OC2CC1C2=O,2.7218,68.18,-0.2347,-0.0264,0.2083,0.136287,29.668,-458.94041,-458.932697,-458.931753,-458.972843,9
114654,CC1C2CC(CO)C1O2,2.9743,77.49,-0.2392,0.0709,0.3101,0.18352,33.404,-424.196932,-424.188299,-424.187355,-424.230232,9
114655,CC1C2CC1C(CO)C2,1.3571,85.4,-0.2604,0.0795,0.34,0.207498,34.768,-388.277391,-388.268587,-388.267643,-388.310609,9
114656,CC1C2CC1C(CO)O2,2.8932,78.1,-0.2407,0.0819,0.3226,0.18388,32.999,-424.199702,-424.19135,-424.190406,-424.232519,9
114657,CCC1CC2CC1C2C,0.098,92.53,-0.2783,0.0932,0.3715,0.230888,36.061,-352.356782,-352.347758,-352.346814,-352.390133,9
114658,CCC1CC2CC1C2O,1.4982,84.83,-0.2427,0.0741,0.3168,0.20712,35.063,-388.280441,-388.271595,-388.270651,-388.313683,9
114659,CCC1CC2OC1C2C,1.6756,85.03,-0.2407,0.0901,0.3309,0.206659,34.728,-388.280163,-388.271317,-388.270373,-388.31345,9
114660,CCC1CC2OC1C2O,1.637,77.4,-0.2516,0.0828,0.3344,0.183539,33.125,-424.204999,-424.196614,-424.19567,-424.23789,9
114661,CCC1OC2CC1C2C,1.5604,85.7,-0.2316,0.0974,0.329,0.206729,34.719,-388.277655,-388.26884,-388.267896,-388.310927,9
114662,CCC1OC2CC1C2O,0.7913,78.29,-0.2293,0.0692,0.2985,0.183144,33.504,-424.202064,-424.193553,-424.192609,-424.235018,9
114663,COC1CC2CC1C2C,0.8829,86.1,-0.2434,0.0954,0.3388,0.207052,34.369,-388.274493,-388.265746,-388.264802,-388.307608,9
114664,COC1CC2CC1C2O,1.9204,78.65,-0.2443,0.0771,0.3215,0.183431,33.2,-424.199281,-424.190795,-424.189851,-424.232166,9
114665,COC1CC2OC1C2C,1.6185,78.58,-0.2424,0.0895,0.3319,0.182696,33.11,-424.196616,-424.187988,-424.187044,-424.229784,9
114666,COC1CC2OC1C2O,2.2457,71.02,-0.252,0.0751,0.3271,0.159493,31.546,-460.120765,-460.112579,-460.111635,-460.153577,9
114667,COC1OC2CC1C2C,0.8254,78.98,-0.2427,0.0985,0.3412,0.183071,32.946,-424.201878,-424.193346,-424.192402,-424.23488,9
114668,COC1OC2CC1C2O,0.7151,71.56,-0.236,0.0692,0.3052,0.159493,31.734,-460.125897,-460.117665,-460.116721,-460.158594,9
114669,OCC1CC2CC1C2O,0.8313,77.74,-0.2441,0.0718,0.3159,0.183738,33.765,-424.201108,-424.192488,-424.191544,-424.234199,9
114670,OCC1CC2OC1C2O,1.8784,70.42,-0.2533,0.0693,0.3227,0.16006,31.853,-460.125077,-460.116894,-460.11595,-460.157879,9
114671,OCC1OC2CC1C2O,2.3852,70.79,-0.2397,0.0611,0.3008,0.160279,31.782,-460.123917,-460.115872,-460.114928,-460.156422,9
114672,CCC1CC2CC1C=C2,0.1611,88.85,-0.2312,0.0233,0.2545,0.209013,32.828,-351.172658,-351.164686,-351.163742,-351.204891,9
114673,CCC1CC2OC1C=C2,1.6277,81.06,-0.243,0.0121,0.2551,0.184799,31.491,-387.093684,-387.085877,-387.084933,-387.125901,9
114674,CCC1OC2CC1C=C2,1.3915,82.0,-0.2341,0.0091,0.2432,0.184634,31.533,-387.095264,-387.087491,-387.086547,-387.127392,9
114675,CCC1OC2OC1C=C2,1.7469,74.12,-0.2428,-0.0015,0.2413,0.160464,30.12,-423.019189,-423.011605,-423.010661,-423.051292,9
114676,COC1CC2CC1C=C2,1.0953,82.36,-0.2274,0.025,0.2524,0.184943,31.236,-387.088655,-387.080881,-387.079936,-387.12082,9
114677,COC1CC2OC1C=C2,1.7378,74.63,-0.2384,0.0134,0.2518,0.160744,29.886,-423.009102,-423.001499,-423.000555,-423.041245,9
114678,COC1OC2CC1C=C2,0.7931,75.21,-0.2407,0.0103,0.251,0.160985,29.723,-423.017417,-423.009921,-423.008977,-423.049355,9
114679,OCC1CC2CC1C=C2,1.1677,81.81,-0.2322,0.0215,0.2537,0.185514,31.59,-387.093713,-387.085926,-387.084982,-387.125873,9
114680,OCC1CC2OC1C=C2,2.5107,74.14,-0.2437,0.0099,0.2536,0.161284,30.242,-423.014091,-423.006477,-423.005533,-423.046236,9
114681,OCC1OC2CC1C=C2,2.6912,74.5,-0.2368,0.0006,0.2374,0.1618,29.823,-423.017606,-423.010287,-423.009342,-423.049308,9
114682,OCC1OC2OC1C=C2,2.1037,66.75,-0.2484,-0.0101,0.2383,0.137523,28.483,-458.940485,-458.93333,-458.932386,-458.972168,9
114683,CC12CC(CO)CC1N2,1.8067,81.73,-0.2322,0.0721,0.3043,0.195015,35.338,-404.338618,-404.329423,-404.328479,-404.372315,9
114684,CC12CC(CO)CC1O2,1.0205,77.92,-0.2489,0.0821,0.331,0.18242,34.623,-424.227858,-424.218815,-424.217871,-424.261309,9
114685,CC12CC1CC(CO)C2,1.1588,85.27,-0.2514,0.0791,0.3305,0.20646,36.146,-388.292592,-388.283277,-388.282333,-388.326346,9
114686,CC12CC1CC(CO)O2,2.6442,78.13,-0.2342,0.0789,0.3131,0.182567,34.372,-424.220091,-424.211206,-424.210261,-424.253664,9
114687,CC12CC1OC(CO)C2,2.7468,78.09,-0.2346,0.0833,0.3179,0.182612,34.32,-424.216576,-424.207651,-424.206707,-424.250338,9
114688,CC12CC1OC(CO)O2,2.3348,71.28,-0.2415,0.0901,0.3316,0.15821,32.828,-460.142556,-460.133923,-460.132979,-460.175975,9
114689,CC12CN1CC(CO)C2,2.5242,81.69,-0.2205,0.0742,0.2946,0.194712,35.291,-404.331109,-404.321914,-404.32097,-404.364845,9
114690,CCC1CC2(C)CC2O1,1.4176,86.02,-0.2311,0.0899,0.321,0.205375,36.076,-388.293985,-388.284593,-388.283649,-388.328139,9
114691,CCC1CC2(O)CC2O1,1.9666,78.8,-0.2342,0.0761,0.3102,0.181691,34.96,-424.216054,-424.206969,-424.206025,-424.249899,9
114692,CCC1CC2CC2(C)C1,0.2354,92.58,-0.2493,0.0817,0.331,0.229754,37.408,-352.370274,-352.36073,-352.359786,-352.40442,9
114693,CCC1CC2CC2(C)O1,1.2097,85.62,-0.2231,0.0845,0.3076,0.205326,36.159,-388.296704,-388.287258,-388.286314,-388.331314,9
114694,CCC1CC2CC2(O)C1,1.5444,85.04,-0.2366,0.0766,0.3132,0.206083,36.26,-388.293051,-388.283816,-388.282872,-388.326914,9
114695,CCC1CC2OC2(C)C1,1.7708,85.14,-0.2503,0.0885,0.3388,0.205678,35.943,-388.305078,-388.295782,-388.294837,-388.338803,9
114696,CCC1OC2CC2(C)O1,1.0283,78.96,-0.2386,0.0946,0.3332,0.181036,34.711,-424.221393,-424.212237,-424.211293,-424.255273,9
114697,COC1CC2(C)CC2O1,0.6289,78.72,-0.236,0.0915,0.3275,0.182202,34.096,-424.219952,-424.211029,-424.210085,-424.253293,9
114698,COC1CC2(O)CC2O1,1.2713,71.29,-0.2382,0.0766,0.3148,0.158504,32.977,-460.141746,-460.133141,-460.132197,-460.17477,9
114699,COC1CC2CC2(C)C1,1.1151,86.09,-0.2442,0.0826,0.3268,0.206099,35.639,-388.290918,-388.281763,-388.280819,-388.324368,9
114700,COC1CC2CC2(C)O1,0.5702,78.74,-0.2356,0.0884,0.324,0.182141,34.142,-424.223563,-424.214675,-424.213731,-424.256845,9
114701,COC1CC2CC2(O)C1,2.4971,78.52,-0.2352,0.0757,0.3109,0.182409,34.501,-424.213439,-424.20458,-424.203636,-424.246628,9
114702,COC1CC2NC2(C)C1,2.3433,82.85,-0.2326,0.0722,0.3048,0.194459,34.992,-404.329895,-404.320704,-404.31976,-404.364031,9
114703,COC1CC2OC2(C)C1,2.518,78.94,-0.2406,0.0845,0.3251,0.181555,34.306,-424.219037,-424.209979,-424.209035,-424.252661,9
114704,COC1CN2CC2(C)C1,1.5478,82.55,-0.2174,0.0819,0.2993,0.194315,34.821,-404.329434,-404.32039,-404.319446,-404.362832,9
114705,OCC1CC2(O)CC2O1,2.8322,70.79,-0.2367,0.0692,0.3059,0.158853,33.222,-460.138456,-460.129836,-460.128892,-460.171897,9
114706,OCC1CC2CC2(O)C1,1.0066,77.73,-0.2367,0.0746,0.3113,0.182758,35.005,-424.215694,-424.206691,-424.205747,-424.249155,9
114707,CCC1CC2CC2C1=O,2.9864,82.07,-0.2312,-0.011,0.2202,0.183417,33.33,-387.11847,-387.109773,-387.108829,-387.152052,9
114708,CCC1CC2CN2C1=O,3.6169,78.61,-0.2437,-0.0065,0.2372,0.171816,32.261,-403.164305,-403.155805,-403.154861,-403.197703,9
114709,CCC1CC2NC2C1=O,3.2993,78.62,-0.2286,-0.0187,0.2098,0.171994,32.537,-403.157775,-403.149221,-403.148277,-403.191211,9
114710,CCC1CC2OC2C1=O,2.8409,74.76,-0.2389,-0.0317,0.2071,0.159221,31.737,-423.040394,-423.031946,-423.031002,-423.073764,9
114711,CCC1CN2CC2C1=O,2.1939,78.71,-0.2373,-0.0241,0.2132,0.171566,32.435,-403.151697,-403.143126,-403.142182,-403.185244,9
114712,CCC1OC2CC2C1=O,2.0665,75.71,-0.2411,-0.0226,0.2185,0.158809,31.998,-423.037042,-423.028554,-423.02761,-423.070553,9
114713,CCN1CC2CC2C1=O,3.6635,79.8,-0.2328,0.0314,0.2642,0.172574,32.097,-403.18851,-403.179984,-403.17904,-403.22215,9
114714,CCN1CC2CN2C1=O,4.6656,76.05,-0.2422,0.0347,0.2769,0.160806,31.138,-419.228944,-419.220536,-419.219592,-419.262606,9
114715,CCN1CC2NC2C1=O,3.9781,76.38,-0.2311,0.0225,0.2536,0.16112,31.329,-419.224902,-419.216509,-419.215565,-419.258483,9
114716,CCN1CC2OC2C1=O,3.9058,72.39,-0.2412,0.0078,0.2491,0.148279,30.6,-439.106083,-439.097776,-439.096831,-439.139648,9
114717,COC1CC2CC2C1=O,2.1244,75.82,-0.2252,-0.0203,0.2049,0.159656,31.661,-423.033377,-423.024976,-423.024032,-423.066509,9
114718,COC1CC2CN2C1=O,3.1134,72.11,-0.2341,-0.0191,0.2149,0.147933,30.69,-439.076168,-439.067939,-439.066994,-439.109197,9
114719,COC1CC2NC2C1=O,2.7485,72.51,-0.222,-0.0297,0.1923,0.147782,31.03,-439.06706,-439.058673,-439.057729,-439.100462,9
114720,COC1CC2OC2C1=O,2.5438,68.73,-0.2306,-0.042,0.1886,0.13505,30.209,-458.949625,-458.94134,-458.940395,-458.983,9
114721,COC1CN2CC2C1=O,1.4483,72.6,-0.2329,-0.0342,0.1987,0.147791,30.786,-439.06609,-439.057834,-439.056889,-439.09909,9
114722,COC1OC2CC2C1=O,2.7146,68.87,-0.2425,-0.029,0.2135,0.135327,30.181,-458.955218,-458.947085,-458.946141,-458.988207,9
114723,OCC1CC2CC2C1=O,4.1287,74.85,-0.2473,-0.026,0.2213,0.16062,31.307,-423.044234,-423.036137,-423.035193,-423.07724,9
114724,OCC1CC2CN2C1=O,4.3293,71.26,-0.2565,-0.0214,0.2351,0.149137,30.18,-439.090093,-439.082199,-439.081254,-439.122934,9
114725,OCC1CC2NC2C1=O,4.7557,71.3,-0.2417,-0.0323,0.2094,0.149074,30.731,-439.08232,-439.074286,-439.073342,-439.115217,9
114726,OCC1CC2OC2C1=O,3.9246,67.64,-0.2518,-0.0449,0.2068,0.136308,29.933,-458.964226,-458.956287,-458.955343,-458.997093,9
114727,OCC1CN2CC2C1=O,2.5714,71.53,-0.2502,-0.0379,0.2123,0.148715,30.461,-439.076693,-439.068715,-439.067771,-439.109582,9
114728,OCC1NC2CC2C1=O,3.8448,71.62,-0.2262,-0.0227,0.2035,0.149042,31.001,-439.079275,-439.071205,-439.070261,-439.112206,9
114729,OCC1OC2CC2C1=O,3.3831,68.31,-0.2473,-0.0311,0.2162,0.135754,30.393,-458.95817,-458.950093,-458.949149,-458.991272,9
114730,CC1C(CO)CC2CN12,1.3668,80.69,-0.225,0.0678,0.2928,0.195458,34.792,-404.325194,-404.316263,-404.315319,-404.358502,9
114731,CC1C2CC2CC1CO,1.1298,84.37,-0.2581,0.0793,0.3374,0.207301,35.61,-388.285752,-388.276697,-388.275753,-388.319146,9
114732,CC1C2CC2OC1CO,2.7449,76.96,-0.2361,0.0757,0.3118,0.183307,33.876,-424.209544,-424.200876,-424.199931,-424.242733,9
114733,CC1C2CN2CC1CO,2.6142,80.75,-0.2217,0.0737,0.2954,0.195597,34.691,-404.322129,-404.313187,-404.312243,-404.355514,9
114734,CC1C2OC2CC1CO,0.9657,77.19,-0.2497,0.0818,0.3315,0.18314,34.003,-424.217436,-424.208633,-424.207689,-424.250628,9
114735,CCC1CC2CC2C1C,0.2623,91.42,-0.2569,0.0763,0.3332,0.230457,36.94,-352.362123,-352.352771,-352.351827,-352.39603,9
114736,CCC1CC2CC2C1O,1.4314,84.63,-0.2538,0.068,0.3218,0.206913,35.604,-388.290812,-388.281727,-388.280783,-388.324534,9
114737,CCC1CC2NC2C1O,2.8301,80.98,-0.2415,0.0643,0.3058,0.196031,34.245,-404.337754,-404.329016,-404.328071,-404.371302,9
114738,CCC1CC2OC2C1C,1.8073,84.36,-0.253,0.078,0.331,0.206383,35.318,-388.29111,-388.281966,-388.281022,-388.325062,9
114739,CCC1CC2OC2C1O,2.3161,77.1,-0.2512,0.0704,0.3216,0.183252,33.587,-424.220229,-424.211543,-424.210598,-424.253793,9
114740,CCC1CN2CC2C1O,2.2475,81.2,-0.2243,0.0624,0.2867,0.195194,34.664,-404.326804,-404.317839,-404.316895,-404.360495,9
114741,CCC1OC2CC2C1C,1.4047,84.48,-0.2248,0.0811,0.3058,0.206144,35.642,-388.286013,-388.276855,-388.27591,-388.31974,9
114742,CCC1OC2CC2C1O,1.7172,78.21,-0.2341,0.066,0.3,0.1825,34.216,-424.213332,-424.204475,-424.203531,-424.246822,9
114743,COC1CC2CC2C1C,1.1537,85.23,-0.2463,0.0775,0.3238,0.206483,35.293,-388.286592,-388.277494,-388.27655,-388.320064,9
114744,COC1CC2CC2C1O,1.1691,77.68,-0.2406,0.0725,0.3132,0.183522,33.805,-424.212878,-424.204172,-424.203227,-424.246032,9
114745,COC1CC2CN2C1C,2.2506,81.75,-0.2234,0.0773,0.3006,0.194856,34.379,-404.325165,-404.316248,-404.315304,-404.358421,9
114746,COC1CC2NC2C1O,2.5813,74.6,-0.2276,0.0702,0.2977,0.171835,32.988,-440.253013,-440.244386,-440.243442,-440.286264,9
114747,COC1CC2OC2C1C,2.5379,78.25,-0.2423,0.0791,0.3214,0.182081,33.754,-424.211088,-424.202143,-424.201199,-424.244681,9
114748,COC1CC2OC2C1O,2.4676,70.67,-0.2417,0.0698,0.3115,0.159247,32.113,-460.137289,-460.128821,-460.127877,-460.170476,9
114749,COC1CN2CC2C1C,1.7416,81.63,-0.2182,0.0758,0.294,0.194896,34.344,-404.322771,-404.313817,-404.312872,-404.356136,9
114750,COC1CN2CC2C1O,1.6793,74.14,-0.2274,0.066,0.2934,0.171832,32.865,-440.247469,-440.238916,-440.237972,-440.280508,9
114751,COC1OC2CC2C1C,0.5195,77.87,-0.2379,0.0844,0.3224,0.182657,33.706,-424.215228,-424.206428,-424.205484,-424.248466,9
114752,COC1OC2CC2C1O,1.3742,70.48,-0.2427,0.0787,0.3213,0.159439,32.265,-460.140845,-460.132383,-460.131439,-460.173873,9
114753,OCC1CC2CC2C1O,2.8582,76.66,-0.2539,0.0688,0.3226,0.183857,34.359,-424.212479,-424.20365,-424.202705,-424.24585,9
114754,OCC1CC2NC2C1O,2.9077,73.76,-0.2383,0.0616,0.2999,0.17215,33.719,-440.254827,-440.246032,-440.245088,-440.288263,9
114755,OCC1CC2OC2C1O,1.7847,70.1,-0.25,0.0576,0.3076,0.159409,32.83,-460.140331,-460.131697,-460.130753,-460.173527,9
114756,OCC1CN2CC2C1O,2.0982,73.68,-0.2263,0.0614,0.2878,0.171799,33.593,-440.246866,-440.238005,-440.237061,-440.280477,9
114757,OCC1OC2CC2C1O,3.0842,69.87,-0.2447,0.0575,0.3021,0.159605,32.705,-460.135184,-460.12666,-460.125716,-460.168644,9
114758,CCC1CC2CC2C=C1,0.3211,91.78,-0.2272,0.0234,0.2505,0.207607,34.544,-351.162737,-351.153981,-351.153037,-351.196144,9
114759,CCC1CC2NC2C=C1,1.5024,88.14,-0.2325,0.0155,0.2481,0.196256,33.713,-367.2031,-367.194481,-367.193537,-367.236459,9
114760,CCC1CC2OC2C=C1,2.1183,83.78,-0.2432,0.0025,0.2456,0.183442,33.0,-387.086607,-387.07805,-387.077106,-387.120048,9
114761,CCC1OC2CC2C=C1,1.0558,85.0,-0.232,0.0143,0.2463,0.183089,33.201,-387.083836,-387.075328,-387.074384,-387.117002,9
114762,COC1CC2CC2C=C1,1.0627,85.02,-0.2319,0.0187,0.2506,0.183651,32.926,-387.077894,-387.069376,-387.068432,-387.111168,9
114763,COC1CC2NC2C=C1,2.3488,81.39,-0.2366,0.0107,0.2472,0.172268,32.101,-403.117683,-403.109308,-403.108364,-403.150867,9
114764,COC1CC2OC2C=C1,2.7447,77.05,-0.2462,-0.0029,0.2434,0.159469,31.384,-423.000677,-422.99237,-422.991426,-423.03391,9
114765,COC1CN2CC2C=C1,1.4056,81.76,-0.2171,0.0105,0.2276,0.171757,32.019,-403.110363,-403.101973,-403.101029,-403.143539,9
114766,COC1OC2CC2C=C1,0.4349,77.01,-0.2356,0.0104,0.2461,0.159885,31.293,-423.006679,-422.998577,-422.997633,-423.039312,9
114767,OCC1CC2CC2C=C1,1.3937,84.47,-0.2259,0.0258,0.2518,0.184295,33.185,-387.084579,-387.076096,-387.075152,-387.1177,9
114768,OCC1CC2NC2C=C1,1.1539,80.88,-0.2318,0.0179,0.2497,0.172926,32.365,-403.125259,-403.116904,-403.11596,-403.158359,9
114769,OCC1CC2OC2C=C1,2.0165,76.61,-0.2422,0.0047,0.2469,0.160089,31.655,-423.008916,-423.000616,-422.999672,-423.04213,9
114770,OCC1CN2CC2C=C1,2.0551,81.27,-0.2148,0.0176,0.2324,0.172399,32.261,-403.118053,-403.109703,-403.108759,-403.151083,9
114771,OCC1OC2CC2C=C1,2.1863,76.99,-0.2383,0.0102,0.2485,0.160218,31.435,-423.006637,-422.998596,-422.997652,-423.039354,9
114772,CCC1CC2CC3C2C13,0.2591,87.75,-0.2481,0.088,0.3361,0.208521,32.666,-351.142833,-351.134808,-351.133863,-351.175325,9
114773,CCC1CC2OC3C2C13,1.6373,80.42,-0.2217,0.0864,0.3081,0.184148,31.277,-387.061477,-387.05369,-387.052746,-387.093749,9
114774,CCC1OC2CC3C2C13,1.5375,81.14,-0.2344,0.0874,0.3218,0.184313,31.242,-387.068239,-387.06048,-387.059535,-387.100476,9
114775,CCC1OC2CN3C2C13,0.6109,77.37,-0.2297,0.0796,0.3093,0.17252,30.44,-403.102237,-403.094569,-403.093625,-403.134459,9
114776,CCN1CC2OC3C2C13,2.1823,78.41,-0.1982,0.0805,0.2787,0.17204,30.493,-403.090026,-403.082369,-403.081424,-403.122266,9
114777,COC1CC2CC3C1N23,1.8884,77.61,-0.2311,0.0775,0.3086,0.172991,30.137,-403.105108,-403.097458,-403.096514,-403.137229,9
114778,COC1CC2CC3C2C13,1.0317,81.59,-0.242,0.0851,0.327,0.184578,30.974,-387.060317,-387.052584,-387.051639,-387.092467,9
114779,COC1CC2CN3C2C13,2.7134,77.84,-0.2246,0.0775,0.3021,0.172882,30.134,-403.095622,-403.087992,-403.087048,-403.127711,9
114780,COC1CC2OC3C2C13,2.3019,74.27,-0.2211,0.0848,0.3059,0.160059,29.631,-422.974906,-422.967348,-422.966404,-423.007077,9
114781,COC1CN2CC3C1C23,1.2691,78.03,-0.2107,0.0861,0.2968,0.172879,30.069,-403.091123,-403.083538,-403.082594,-403.12317,9
114782,COC1OC2CC3C2C13,0.8548,74.34,-0.2508,0.0872,0.338,0.160762,29.368,-422.992485,-422.985049,-422.984105,-423.024404,9
114783,COC1OC2CN3C2C13,1.4806,70.61,-0.2375,0.0759,0.3134,0.149054,28.513,-439.025678,-439.01837,-439.017426,-439.057495,9
114784,OCC1CC2CC3C1N23,1.5233,76.41,-0.2349,0.0677,0.3026,0.173806,30.409,-403.110236,-403.102598,-403.101654,-403.142438,9
114785,OCC1CC2CC3C2C13,1.8224,80.27,-0.2514,0.0784,0.3298,0.185306,31.307,-387.064978,-387.057249,-387.056305,-387.097192,9
114786,OCC1CC2CC3C2N13,2.7557,77.03,-0.2455,0.0879,0.3335,0.173624,30.247,-403.106555,-403.099072,-403.098128,-403.138453,9
114787,OCC1CC2CN3C2C13,2.0489,76.54,-0.2281,0.0724,0.3005,0.173651,30.453,-403.100995,-403.093374,-403.092429,-403.133189,9
114788,OCC1CC2OC3C2C13,1.1921,73.21,-0.2235,0.0813,0.3048,0.160806,29.98,-422.983483,-422.975948,-422.975004,-423.015499,9
114789,OCC1OC2CC3C2C13,2.885,73.57,-0.2407,0.0807,0.3214,0.161513,29.487,-422.990993,-422.983712,-422.982767,-423.022765,9
114790,OCC1OC2CN3C2C13,1.8834,69.91,-0.2371,0.0717,0.3088,0.149606,28.746,-439.024257,-439.017044,-439.016099,-439.056033,9
114791,CCC1CC2CC=CC12,0.1221,90.56,-0.2323,0.027,0.2593,0.207596,33.688,-351.165837,-351.157285,-351.156341,-351.199161,9
114792,CCC1CC2OC=NC12,1.477,78.13,-0.2424,0.0189,0.2613,0.172613,30.982,-403.158611,-403.150501,-403.149557,-403.191708,9
114793,CCC1OC2CC=CC12,1.4592,83.54,-0.2414,0.0186,0.26,0.1837,32.09,-387.094354,-387.086061,-387.085117,-387.127452,9
114794,COC1CC2CC=CC12,1.058,83.98,-0.2326,0.0288,0.2614,0.18371,32.032,-387.082304,-387.074,-387.073056,-387.115442,9
114795,COC1CC2OC=NC12,2.5243,71.85,-0.2446,0.0192,0.2638,0.14856,29.325,-439.070366,-439.062487,-439.061543,-439.103387,9
114796,COC1CN2CC=CC12,1.0498,80.47,-0.2145,0.0227,0.2373,0.172078,31.024,-403.116338,-403.108185,-403.107241,-403.149401,9
114797,OCC1CC2CC=CC12,1.8082,82.91,-0.2395,0.018,0.2575,0.184283,32.446,-387.086826,-387.078505,-387.077561,-387.119973,9
114798,OCC1CC2OC=NC12,0.3772,71.0,-0.2445,0.0169,0.2613,0.149245,29.683,-439.079121,-439.071236,-439.070292,-439.112064,9
114799,OCC1OC2CC=CC12,2.6257,75.96,-0.2425,0.0123,0.2547,0.160873,30.428,-423.015503,-423.007649,-423.006704,-423.048192,9
114800,CC12CCC1CC2CO,1.2775,85.32,-0.2544,0.0764,0.3308,0.205608,36.219,-388.263936,-388.254472,-388.253528,-388.298326,9
114801,CC12CCC1OC2CO,2.6506,77.94,-0.2436,0.0595,0.3031,0.182163,34.333,-424.193447,-424.184436,-424.183492,-424.227317,9
114802,CC12COC1CC2CO,1.8096,78.1,-0.2389,0.0702,0.309,0.181648,34.572,-424.186721,-424.177457,-424.176513,-424.221268,9
114803,CC12NCC1OC2CO,3.7372,74.62,-0.2246,0.0595,0.2842,0.170803,33.718,-440.234312,-440.225444,-440.2245,-440.267852,9
114804,CC12OCC1CC2CO,0.3856,78.1,-0.2392,0.0724,0.3116,0.181637,34.644,-424.192852,-424.183621,-424.182677,-424.226985,9
114805,CC12OCC1NC2CO,3.297,74.57,-0.2351,0.0643,0.2994,0.170988,33.495,-440.235602,-440.22679,-440.225845,-440.269169,9
114806,CC12OCC1OC2CO,2.6514,70.92,-0.2503,0.0495,0.2998,0.15819,32.728,-460.118744,-460.110019,-460.109075,-460.152192,9
114807,CCC1CC2CCC12C,0.1485,92.45,-0.2531,0.0817,0.3348,0.229016,37.504,-352.344037,-352.334366,-352.333422,-352.378497,9
114808,CCC1CC2CCC12O,1.277,85.13,-0.2412,0.0767,0.3179,0.205167,36.551,-388.270775,-388.261227,-388.260282,-388.305251,9
114809,CCC1CC2COC12C,1.5248,85.28,-0.2365,0.0748,0.3113,0.204953,35.957,-388.27262,-388.263147,-388.262203,-388.306948,9
114810,CCC1CC2OCC12C,1.8691,85.18,-0.2369,0.0757,0.3126,0.205189,35.797,-388.266724,-388.257297,-388.256353,-388.301122,9
114811,CCC1CC2OCC12O,0.7834,78.18,-0.2419,0.0619,0.3038,0.181616,34.577,-424.193464,-424.184374,-424.18343,-424.227513,9
114812,CCC1OC2CCC12C,1.6501,85.55,-0.2351,0.0772,0.3123,0.205076,35.962,-388.272381,-388.262939,-388.261995,-388.306658,9
114813,CCC1OC2CCC12O,2.3195,78.29,-0.2361,0.0632,0.2993,0.181121,35.042,-424.197134,-424.187769,-424.186825,-424.231506,9
114814,CCC1OC2COC12C,1.3117,78.48,-0.2418,0.0638,0.3056,0.181133,34.343,-424.198157,-424.189014,-424.18807,-424.231987,9
114815,CCN1CC2OCC12C,2.2449,82.88,-0.2064,0.0701,0.2765,0.193216,35.073,-404.302496,-404.293254,-404.29231,-404.336314,9
114816,COC1CC2CCC12C,0.9569,86.03,-0.2412,0.0813,0.3225,0.205162,35.843,-388.262523,-388.253123,-388.252179,-388.296586,9
114817,COC1CC2CCC12O,1.1741,78.64,-0.2434,0.0799,0.3233,0.181356,34.862,-424.188989,-424.179742,-424.178798,-424.223023,9
114818,COC1CC2COC12C,1.5844,78.48,-0.2263,0.0645,0.2908,0.181271,34.173,-424.186249,-424.177142,-424.176198,-424.220076,9
114819,COC1CC2OCC12C,2.2554,78.76,-0.2369,0.0761,0.313,0.181245,34.214,-424.184245,-424.175056,-424.174112,-424.218257,9
114820,COC1CC2OCC12O,2.6518,71.43,-0.242,0.062,0.3039,0.157381,33.233,-460.108428,-460.099393,-460.098449,-460.142412,9
114821,OCC1CC2CCC12O,2.6392,77.9,-0.2387,0.0617,0.3004,0.182124,34.977,-424.193725,-424.184618,-424.183674,-424.227651,9
114822,OCC1CC2OCC12O,1.5172,71.15,-0.2435,0.0586,0.3021,0.158145,33.308,-460.113058,-460.104176,-460.103232,-460.147007,9
114823,OCC1OC2CCC12O,2.6869,70.74,-0.2475,0.0485,0.296,0.158194,33.404,-460.11781,-460.108894,-460.10795,-460.151734,9
114824,CCC1CC2CC1CO2,1.6225,84.17,-0.2345,0.081,0.3155,0.208883,32.753,-388.310038,-388.301907,-388.300963,-388.342657,9
114825,CCC1CC2CCC1C2,0.0865,91.04,-0.2801,0.0777,0.3578,0.233052,34.21,-352.389154,-352.380791,-352.379846,-352.421923,9
114826,CCC1CC2CCC1O2,1.4557,83.48,-0.2477,0.0773,0.325,0.209035,32.825,-388.315237,-388.307027,-388.306083,-388.348078,9
114827,CCC1CC2COC1C2,1.5064,84.14,-0.2353,0.0803,0.3156,0.208808,32.744,-388.311846,-388.303702,-388.302758,-388.344462,9
114828,CCC1CC2COC1O2,1.7022,76.44,-0.2506,0.0827,0.3333,0.184952,31.216,-424.241822,-424.233854,-424.23291,-424.274581,9
114829,CCC1CC2OCC1O2,1.9108,76.47,-0.2487,0.082,0.3307,0.184995,31.209,-424.239796,-424.231857,-424.230913,-424.272433,9
114830,CCC1OC2CC1CO2,2.3121,77.17,-0.245,0.0876,0.3327,0.184926,31.191,-424.241532,-424.233664,-424.23272,-424.274026,9
114831,CCC1OC2CCC1C2,1.4657,84.45,-0.2328,0.0833,0.3162,0.208669,32.926,-388.315234,-388.30706,-388.306116,-388.347917,9
114832,CCC1OC2CCC1O2,1.7186,76.76,-0.2455,0.0853,0.3308,0.184867,31.351,-424.245087,-424.237138,-424.236194,-424.277671,9
114833,CCC1OC2COC1C2,1.2371,77.49,-0.2392,0.0901,0.3294,0.184599,31.369,-424.235117,-424.227234,-424.22629,-424.267479,9
114834,COC1CC2CC1CO2,2.1529,77.71,-0.2353,0.0809,0.3162,0.184824,31.202,-424.227407,-424.219491,-424.218547,-424.259852,9
114835,COC1CC2CCC1C2,0.9857,84.62,-0.2442,0.0804,0.3246,0.208978,32.661,-388.307162,-388.298982,-388.298037,-388.339875,9
114836,COC1CC2CCC1O2,1.5953,77.09,-0.2471,0.0801,0.3272,0.185062,31.217,-424.232266,-424.224276,-424.223332,-424.264975,9
114837,COC1CC2COC1C2,2.5041,77.84,-0.234,0.0794,0.3134,0.184691,31.139,-424.224323,-424.216375,-424.215431,-424.256908,9
114838,COC1CC2COC1O2,0.9402,69.98,-0.2418,0.08,0.3218,0.161063,29.487,-460.154714,-460.14703,-460.146086,-460.187187,9
114839,COC1CC2OCC1O2,2.2438,70.05,-0.2498,0.0802,0.33,0.161043,29.599,-460.156016,-460.148329,-460.147384,-460.188399,9
114840,COC1OC2CCC1C2,0.8042,77.7,-0.2451,0.0885,0.3337,0.185243,31.054,-424.23966,-424.231815,-424.23087,-424.272012,9
114841,COC1OC2COC1C2,1.6714,70.91,-0.2425,0.0913,0.3338,0.160858,29.583,-460.154286,-460.146659,-460.145715,-460.186512,9
114842,OCC1CC2CC1CO2,1.6037,77.12,-0.2355,0.0766,0.3121,0.185399,31.501,-424.230704,-424.222773,-424.221829,-424.263203,9
114843,OCC1CC2CCC1C2,1.2537,83.96,-0.261,0.0776,0.3386,0.209609,32.946,-388.310003,-388.301852,-388.300908,-388.342636,9
114844,OCC1CC2CCC1O2,2.4203,76.52,-0.2502,0.0745,0.3247,0.185597,31.539,-424.235549,-424.227571,-424.226627,-424.268205,9
114845,OCC1CC2COC1C2,0.3077,77.02,-0.2377,0.0804,0.3181,0.18536,31.497,-424.233222,-424.225271,-424.224327,-424.265754,9
114846,OCC1CC2COC1O2,2.437,68.87,-0.261,0.0718,0.3328,0.162287,29.391,-460.163705,-460.156249,-460.155305,-460.195966,9
114847,OCC1CC2OCC1O2,2.4371,69.55,-0.2501,0.0708,0.3209,0.161523,29.93,-460.159856,-460.152142,-460.151198,-460.192326,9
114848,OCC1OC2CC1CO2,2.7063,69.72,-0.2531,0.0849,0.338,0.162105,29.501,-460.163387,-460.155979,-460.155035,-460.195403,9
114849,OCC1OC2CCC1C2,2.7903,76.92,-0.2413,0.0782,0.3195,0.185959,31.175,-424.237411,-424.229735,-424.228791,-424.269534,9
114850,OCC1OC2CCC1O2,2.1757,69.35,-0.2546,0.0804,0.3349,0.161953,29.705,-460.166365,-460.15886,-460.157916,-460.198504,9
114851,OCC1OC2COC1C2,2.78,69.97,-0.2473,0.0834,0.3306,0.161697,29.713,-460.156943,-460.1495,-460.148556,-460.188872,9
114852,CCC1CC2CCC2=C1,0.3723,93.78,-0.2206,0.0246,0.2453,0.207027,34.329,-351.147935,-351.139198,-351.138254,-351.181355,9
114853,CCC1CC2COC2=N1,3.4554,80.87,-0.2472,0.0193,0.2664,0.172093,31.632,-403.134079,-403.125845,-403.124901,-403.167042,9
114854,CCC1CC2OCC2=C1,1.6109,85.86,-0.2355,0.0068,0.2423,0.183163,32.699,-387.060966,-387.052486,-387.051541,-387.094179,9
114855,CCC1OC2CCC2=C1,1.3494,86.42,-0.2257,0.0101,0.2358,0.182951,32.815,-387.070203,-387.061732,-387.060788,-387.103435,9
114856,COC1CC2CCC2=C1,0.8515,87.26,-0.2283,0.0203,0.2486,0.183172,32.663,-387.06352,-387.055018,-387.054073,-387.096864,9
114857,COC1CC2OCC2=C1,2.2927,79.49,-0.2433,0.003,0.2464,0.159267,31.042,-422.975778,-422.967532,-422.966588,-423.008899,9
114858,COC1OC2CCC2=C1,0.8932,79.44,-0.2386,0.0041,0.2427,0.159348,31.016,-422.991737,-422.983536,-422.982591,-423.0249,9
114859,OCC1CC2CCC2=C1,1.5256,86.43,-0.2204,0.0255,0.2459,0.183664,32.986,-387.069347,-387.060859,-387.059914,-387.102565,9
114860,OCC1CC2COC2=N1,4.3495,73.26,-0.2521,0.0086,0.2608,0.149328,29.823,-439.05792,-439.050178,-439.049234,-439.090412,9
114861,OCC1CC2OCC2=C1,1.6857,78.59,-0.2354,0.0075,0.2429,0.159789,31.358,-422.982385,-422.974145,-422.973201,-423.015426,9
114862,OCC1OC2CCC2=C1,2.8428,78.69,-0.2333,0.0012,0.2345,0.160013,31.136,-422.992825,-422.984791,-422.983847,-423.025679,9
114863,CCC1CC2CCC2C1,0.1709,92.17,-0.277,0.0772,0.3543,0.231171,35.415,-352.368805,-352.359777,-352.358833,-352.402889,9
114864,CCC1CC2CCC2O1,1.3955,84.31,-0.2369,0.0767,0.3136,0.207375,33.886,-388.296074,-388.287374,-388.286429,-388.32961,9
114865,CCC1CC2COC2C1,1.8439,85.05,-0.2408,0.0779,0.3187,0.207417,33.676,-388.29263,-388.283859,-388.282915,-388.326557,9
114866,CCC1CC2OCC2O1,0.9306,77.4,-0.2483,0.0814,0.3297,0.183653,32.101,-424.220927,-424.212588,-424.211644,-424.25398,9
114867,CCC1OC2CCC2O1,1.1046,77.58,-0.244,0.0768,0.3209,0.182907,32.542,-424.225621,-424.216998,-424.216054,-424.259613,9
114868,COC1CC2CCC2C1,1.0944,85.53,-0.2442,0.0736,0.3178,0.20723,33.816,-388.284107,-388.275216,-388.274272,-388.318624,9
114869,COC1CC2CCC2O1,0.477,77.53,-0.2516,0.0808,0.3324,0.183887,31.986,-424.223971,-424.215624,-424.214679,-424.257163,9
114870,COC1CC2COC2C1,1.9599,78.48,-0.2391,0.0729,0.312,0.183537,32.048,-424.2073,-424.198745,-424.197801,-424.241182,9
114871,COC1CC2OCC2O1,1.4992,70.72,-0.2491,0.0813,0.3305,0.160011,30.256,-460.145277,-460.13723,-460.136286,-460.178158,9
114872,OCC1CC2CCC2C1,1.1751,83.95,-0.2612,0.0754,0.3366,0.208306,33.941,-388.288893,-388.280297,-388.279353,-388.32208,9
114873,OCC1CC2CCC2O1,2.7548,76.85,-0.2445,0.0698,0.3144,0.184532,32.098,-424.219797,-424.211568,-424.210623,-424.252986,9
114874,OCC1CC2COC2C1,2.3835,77.93,-0.2406,0.0733,0.3139,0.184011,32.383,-424.213542,-424.204996,-424.204052,-424.247278,9
114875,OCC1CC2OCC2O1,2.5087,70.01,-0.2517,0.0724,0.3242,0.160794,30.376,-460.143917,-460.136038,-460.135094,-460.176559,9
114876,OCC1OC2CCC2O1,2.6759,70.14,-0.2463,0.0685,0.3148,0.160043,30.831,-460.147106,-460.13897,-460.138026,-460.180546,9
114877,CCC1CC2CCC=C12,0.394,93.03,-0.22,0.0267,0.2467,0.207106,34.259,-351.150202,-351.141405,-351.140461,-351.183795,9
114878,CCC1CC2OCC=C12,1.6622,85.76,-0.2251,0.0111,0.2362,0.182962,32.735,-387.066754,-387.058181,-387.057237,-387.100194,9
114879,CCC1OC2CCC=C12,1.3831,85.5,-0.2347,0.0088,0.2435,0.183193,32.719,-387.068589,-387.060067,-387.059122,-387.101926,9
114880,COC1CC2CCC=C12,1.1563,86.77,-0.2226,0.0203,0.2429,0.183238,32.575,-387.064397,-387.055857,-387.054913,-387.097812,9
114881,COC1CC2OCC=C12,1.6188,79.53,-0.229,0.0049,0.2339,0.158995,31.084,-422.980334,-422.971983,-422.971039,-423.013718,9
114882,COC1CN2CCN=C12,1.4595,77.72,-0.2228,0.0198,0.2427,0.160859,30.466,-419.175625,-419.167402,-419.166458,-419.20875,9
114883,OCC1CC2CCC=C12,1.2118,85.65,-0.2225,0.0245,0.247,0.18367,32.986,-387.070192,-387.061604,-387.06066,-387.103673,9
114884,OCC1CC2OCC=C12,2.431,78.43,-0.227,0.0087,0.2357,0.159501,31.469,-422.986479,-422.978109,-422.977164,-423.019794,9
114885,OCC1OC2CCC=C12,2.4514,77.88,-0.2424,0.0009,0.2434,0.160203,31.098,-422.989858,-422.981743,-422.980798,-423.022881,9
114886,CCC1CC2CCCC12,0.1319,91.57,-0.2713,0.0772,0.3486,0.231789,35.124,-352.371481,-352.362695,-352.361751,-352.404887,9
114887,CCC1CC2CCOC12,1.3513,84.65,-0.238,0.0768,0.3148,0.207596,33.653,-388.295354,-388.286664,-388.28572,-388.328996,9
114888,CCC1CC2COCC12,1.4516,84.68,-0.2477,0.0777,0.3253,0.208029,33.352,-388.292248,-388.283696,-388.282751,-388.325739,9
114889,CCC1CC2OCCC12,1.5088,84.28,-0.2403,0.0739,0.3143,0.20784,33.588,-388.293765,-388.285192,-388.284248,-388.327137,9
114890,CCC1CC2OCOC12,1.3263,77.26,-0.2504,0.073,0.3234,0.183661,32.053,-424.220202,-424.211754,-424.21081,-424.25375,9
114891,CCC1OC2CCCC12,1.5608,84.88,-0.2391,0.0828,0.3219,0.207852,33.58,-388.302363,-388.29381,-388.292865,-388.335553,9
114892,CCC1OC2CCOC12,0.7703,77.91,-0.2444,0.0857,0.3301,0.183815,32.04,-424.223902,-424.215518,-424.214574,-424.257123,9
114893,CCC1OC2COCC12,1.9884,77.91,-0.2461,0.0852,0.3313,0.184007,31.817,-424.220882,-424.212601,-424.211657,-424.253909,9
114894,CCN1CC2OCCC12,1.5551,82.79,-0.2122,0.0882,0.3004,0.195534,32.891,-404.334958,-404.326374,-404.32543,-404.368416,9
114895,COC1CC2CCCC12,0.9663,85.62,-0.2411,0.0758,0.3168,0.207587,33.649,-388.286919,-388.278178,-388.277234,-388.320697,9
114896,COC1CC2CCOC12,1.039,77.84,-0.2256,0.0714,0.2969,0.184014,31.867,-424.211598,-424.203319,-424.202375,-424.244589,9
114897,COC1CC2COCC12,2.4638,78.23,-0.2402,0.071,0.3113,0.18389,31.918,-424.20511,-424.196611,-424.195667,-424.238718,9
114898,COC1CC2OCCC12,1.7068,77.85,-0.2388,0.0708,0.3096,0.183874,31.961,-424.211822,-424.20347,-424.202526,-424.245141,9
114899,COC1CC2OCOC12,1.548,70.56,-0.2377,0.0626,0.3004,0.160008,30.306,-460.135573,-460.127531,-460.126587,-460.168418,9
114900,OCC1CC2CCCC12,1.2974,84.43,-0.26,0.0771,0.3371,0.208347,33.861,-388.291559,-388.282983,-388.282038,-388.324841,9
114901,OCC1CC2CCOC12,0.8494,77.52,-0.242,0.0771,0.3191,0.184241,32.353,-424.215626,-424.20717,-424.206226,-424.249077,9
114902,OCC1CC2COCC12,0.8092,77.48,-0.25,0.0766,0.3266,0.184598,32.109,-424.212431,-424.204086,-424.203142,-424.245741,9
114903,OCC1CC2OCCC12,0.5895,76.88,-0.2469,0.0683,0.3153,0.184487,32.314,-424.214339,-424.206004,-424.20506,-424.247548,9
114904,OCC1CC2OCOC12,1.0779,70.21,-0.2536,0.072,0.3257,0.160299,30.743,-460.140325,-460.13212,-460.131176,-460.173659,9
114905,OCC1OC2CCCC12,2.6884,77.3,-0.2457,0.0709,0.3166,0.18492,31.969,-424.223512,-424.215353,-424.214409,-424.25639,9
114906,OCC1OC2CCOC12,2.5294,70.37,-0.2525,0.067,0.3195,0.160772,30.464,-460.144524,-460.136522,-460.135578,-460.177462,9
114907,OCC1OC2COCC12,2.9373,70.35,-0.2508,0.0659,0.3166,0.161131,30.189,-460.141855,-460.133994,-460.13305,-460.174501,9
114908,CC1=CCC(CO)C1=O,4.2586,78.85,-0.2469,-0.0507,0.1962,0.159281,33.039,-423.073519,-423.06456,-423.063616,-423.107553,9
114909,CCC1CC=C(C)C1=O,3.0212,86.08,-0.2314,-0.0377,0.1937,0.181897,35.143,-387.147018,-387.137399,-387.136455,-387.182118,9
114910,CCC1CN=C(N)C1=O,0.5672,78.35,-0.2352,-0.0535,0.1818,0.159861,34.025,-419.256633,-419.247449,-419.246505,-419.291058,9
114911,CCN1CC=C(C1=O)C,3.5628,83.26,-0.2338,-0.0166,0.2172,0.170684,34.242,-403.213388,-403.203848,-403.202903,-403.248448,9
114912,CNC1CN=C(N)C1=O,0.6142,75.22,-0.2238,-0.0559,0.1679,0.14867,33.26,-435.289221,-435.280212,-435.279268,-435.323244,9
114913,COC1CC=C(C)C1=O,2.5665,79.69,-0.2212,-0.0455,0.1758,0.157945,33.575,-423.057946,-423.048528,-423.047584,-423.092864,9
114914,COC1CN=C(N)C1=O,0.6442,71.92,-0.2296,-0.063,0.1665,0.1359,32.438,-455.165769,-455.156827,-455.155883,-455.19984,9
114915,NC1=NCC(CO)C1=O,2.2084,71.22,-0.246,-0.0654,0.1806,0.136867,32.32,-455.181226,-455.17253,-455.171586,-455.214772,9
114916,CC1=CCC(CO)C1O,0.895,80.78,-0.2395,0.0198,0.2593,0.181903,36.352,-424.236877,-424.227099,-424.226155,-424.271458,9
114917,CC1C(CO)CC=C1C,1.4141,87.75,-0.2242,0.0344,0.2586,0.205212,37.718,-388.308346,-388.2983,-388.297356,-388.343026,9
114918,CCC1CC=C(C)C1C,0.2618,94.84,-0.2243,0.0345,0.2588,0.228593,39.011,-352.387431,-352.377148,-352.376204,-352.422305,9
114919,CCC1CC=C(C)C1O,1.3481,87.87,-0.2391,0.0206,0.2597,0.205312,37.644,-388.315535,-388.305538,-388.304593,-388.350249,9
114920,COC1CC=C(C)C1C,0.8449,88.49,-0.2279,0.0311,0.2589,0.204672,37.381,-388.304492,-388.294404,-388.293459,-388.339347,9
114921,COC1CC=C(C)C1O,1.1627,81.31,-0.2364,0.0257,0.2622,0.181862,35.616,-424.23278,-424.223203,-424.222259,-424.267453,9
114922,COC1CN=C(N)C1O,1.9413,73.2,-0.2258,0.0283,0.254,0.160315,33.913,-456.349433,-456.340426,-456.339482,-456.383287,9
114923,CCC1CC=C(C1)C#C,0.8481,95.1,-0.2229,-0.0137,0.2093,0.181887,35.642,-349.950404,-349.940977,-349.940033,-349.984781,9
114924,CCC1CC=C(C1)C#N,4.6988,88.28,-0.2584,-0.0384,0.22,0.171802,33.42,-366.056666,-366.047633,-366.046689,-366.090853,9
114925,CCC1CN=C(N1)C#N,5.2549,79.36,-0.2438,-0.0455,0.1983,0.14881,32.078,-398.157839,-398.149067,-398.148123,-398.191728,9
114926,CCC1CN=C(O1)C#C,1.6422,81.79,-0.2449,-0.0278,0.2171,0.146688,32.811,-401.937499,-401.928494,-401.92755,-401.971966,9
114927,CCC1CN=C(O1)C#N,5.1893,75.75,-0.273,-0.0544,0.2186,0.136298,30.873,-418.03777,-418.029114,-418.028169,-418.071988,9
114928,CCN1CC=C(C1)C#N,4.3969,85.8,-0.2215,-0.0441,0.1774,0.1596,32.621,-382.088742,-382.079771,-382.078827,-382.122826,9
114929,COC1CC=C(C1)C#C,1.6053,88.39,-0.2253,-0.0143,0.211,0.157826,33.994,-385.865369,-385.856203,-385.855259,-385.899692,9
114930,COC1CC=C(C1)C#N,5.3499,81.65,-0.261,-0.0392,0.2218,0.147692,31.801,-401.971321,-401.962544,-401.961599,-402.005433,9
114931,COC1CN=C(O1)C#C,2.1319,75.31,-0.2542,-0.0314,0.2229,0.123029,31.034,-437.859378,-437.850758,-437.849814,-437.893132,9
114932,COC1CN=C(O1)C#N,5.1026,69.37,-0.2845,-0.0574,0.227,0.112571,29.142,-453.959291,-453.950999,-453.950055,-453.992869,9
114933,OCC1CC=C(C1)C#C,1.1691,87.3,-0.2229,-0.0133,0.2097,0.158609,34.26,-385.871838,-385.862699,-385.861755,-385.905945,9
114934,OCC1CC=C(C1)C#N,4.7094,80.56,-0.2604,-0.0397,0.2207,0.148661,31.938,-401.978288,-401.969631,-401.968687,-402.012072,9
114935,OCC1CN=C(N1)C#N,5.468,72.21,-0.2447,-0.0461,0.1986,0.125648,30.504,-434.080414,-434.071996,-434.071051,-434.113897,9
114936,OCC1CN=C(O1)C#C,0.3812,74.38,-0.2521,-0.0363,0.2159,0.123649,31.204,-437.858986,-437.850419,-437.849475,-437.892899,9
114937,OCC1CN=C(O1)C#N,3.7036,68.44,-0.2768,-0.0627,0.2141,0.113124,29.348,-453.958326,-453.950068,-453.949124,-453.992077,9
114938,CCC1CC(C=O)=CN1,5.5344,87.45,-0.2045,-0.0257,0.1788,0.171408,33.773,-403.184308,-403.175151,-403.174206,-403.21865,9
114939,CCC1CC=C(C1)C=O,3.4461,87.87,-0.2464,-0.0524,0.194,0.1822,34.225,-387.129597,-387.120291,-387.119347,-387.164224,9
114940,CCC1CN=C(N1)C=O,2.8264,78.78,-0.2298,-0.0667,0.1631,0.159591,32.768,-419.237359,-419.228359,-419.227415,-419.271619,9
114941,CCC1CN=C(O1)C=O,4.2691,74.82,-0.2601,-0.074,0.1861,0.14676,31.741,-439.111187,-439.102181,-439.101237,-439.145968,9
114942,COC1CC=C(C1)C=O,4.1861,81.31,-0.2476,-0.0533,0.1943,0.158207,32.549,-423.044375,-423.035359,-423.034414,-423.078838,9
114943,COC1CN=C(O1)C=O,2.9575,68.73,-0.2703,-0.0741,0.1962,0.123351,29.832,-475.036934,-475.028398,-475.027454,-475.070914,9
114944,OCC1CC(C=O)=CN1,5.1152,79.98,-0.2059,-0.0272,0.1788,0.148272,32.163,-439.1077,-439.098909,-439.097965,-439.141635,9
114945,OCC1CC=C(C1)C=O,2.8904,80.38,-0.2472,-0.0524,0.1948,0.159005,32.803,-423.051164,-423.042186,-423.041242,-423.085411,9
114946,OCC1CN=C(N1)C=O,3.5566,71.65,-0.2326,-0.0678,0.1649,0.136585,31.107,-455.159188,-455.150606,-455.149662,-455.192956,9
114947,OCC1CN=C(O1)C=O,2.508,67.46,-0.2659,-0.0817,0.1842,0.123606,30.215,-475.03204,-475.023433,-475.022489,-475.06637,9
114948,CCC1=CCC(C1)OC,0.8374,89.37,-0.2276,0.0302,0.2578,0.205128,36.6,-388.303398,-388.293391,-388.292446,-388.338992,9
114949,CCC1=CCC(CO)C1,1.3974,88.38,-0.2234,0.035,0.2584,0.205796,36.851,-388.309209,-388.299239,-388.298295,-388.344646,9
114950,CCC1=NCC(CO)O1,0.6964,76.24,-0.2459,0.0249,0.2707,0.170984,33.991,-440.311331,-440.301872,-440.300928,-440.34666,9
114951,CCC1=NCC(OC)O1,1.938,77.11,-0.2502,0.0305,0.2807,0.170347,33.815,-440.311601,-440.302092,-440.301148,-440.346702,9
114952,CCC1CC=C(CC)C1,0.2399,95.83,-0.2236,0.0342,0.2578,0.229142,38.2,-352.38788,-352.377685,-352.376741,-352.423373,9
114953,CCC1CC=C(CO)C1,1.4994,88.6,-0.2225,0.037,0.2594,0.205387,37.03,-388.307412,-388.29736,-388.296416,-388.342768,9
114954,CCC1CN=C(CC)O1,1.4752,83.71,-0.2377,0.0315,0.2693,0.1942,35.513,-404.388889,-404.379037,-404.378093,-404.424618,9
114955,CCC1CN=C(CO)O1,3.3924,76.41,-0.2532,0.022,0.2752,0.170729,34.105,-440.310424,-440.300884,-440.29994,-440.345693,9
114956,CCC1CN=C(N1)OC,1.6663,80.27,-0.2122,0.0609,0.2731,0.18349,34.772,-420.430592,-420.42102,-420.420076,-420.465403,9
114957,CNC1=NCC(OC)O1,2.3237,74.51,-0.2166,0.0636,0.2802,0.159439,33.396,-456.361915,-456.352428,-456.351484,-456.396815,9
114958,COC1=NCC(CO)N1,2.1994,73.09,-0.2129,0.0579,0.2707,0.160273,33.262,-456.353286,-456.344046,-456.343102,-456.387703,9
114959,COC1CC=C(CO)C1,1.0951,82.05,-0.2265,0.0328,0.2594,0.181427,35.417,-424.222795,-424.212948,-424.212004,-424.258206,9
114960,COC1CN=C(CO)O1,3.5234,69.92,-0.2635,0.0184,0.2819,0.147004,32.371,-476.232112,-476.222925,-476.221981,-476.266769,9
114961,OCC1CC=C(CO)C1,2.4296,81.07,-0.2224,0.0375,0.2599,0.18207,35.68,-424.228684,-424.218885,-424.217941,-424.263903,9
114962,OCC1CN=C(CO)N1,4.0331,72.88,-0.2261,0.0259,0.252,0.160124,33.599,-456.349571,-456.340353,-456.339409,-456.384029,9
114963,OCC1CN=C(CO)O1,1.7083,69.06,-0.2599,0.0126,0.2725,0.147605,32.572,-476.231612,-476.22247,-476.221525,-476.266417,9
114964,CCC1CC=C2CCC12,0.4346,91.97,-0.2199,0.0266,0.2465,0.207286,34.193,-351.145493,-351.136814,-351.13587,-351.178772,9
114965,CCC1CC=C2COC12,1.3592,84.1,-0.2347,0.0069,0.2416,0.183266,32.605,-387.060036,-387.051554,-387.05061,-387.093245,9
114966,CCC1CN=C2OCC12,3.7414,78.67,-0.2458,0.0197,0.2655,0.172431,31.477,-403.128079,-403.119877,-403.118932,-403.160969,9
114967,COC1CC=C2CCC12,0.7463,85.83,-0.2226,0.025,0.2477,0.183219,32.552,-387.062367,-387.053915,-387.052971,-387.095521,9
114968,COC1CC=C2COC12,2.0784,78.11,-0.2356,0.0064,0.242,0.159136,30.94,-422.970422,-422.962173,-422.961229,-423.003492,9
114969,COC1CN=C2NCC12,2.5089,77.0,-0.2239,0.0264,0.2503,0.160933,30.756,-419.169176,-419.161067,-419.160123,-419.202008,9
114970,COC1CN=C2OCC12,4.004,72.59,-0.246,0.0178,0.2638,0.148309,29.849,-439.043175,-439.035195,-439.034251,-439.075965,9
114971,OCC1CC=C2CCC12,1.6513,84.78,-0.2203,0.0257,0.246,0.183936,32.888,-387.067291,-387.058875,-387.057931,-387.100267,9
114972,OCC1CC=C2COC12,1.1645,76.9,-0.2353,0.006,0.2413,0.160049,31.243,-422.981937,-422.973756,-422.972812,-423.014748,9
114973,OCC1CN=C2OCC12,3.7408,71.62,-0.2465,0.0187,0.2652,0.14896,30.211,-439.049359,-439.041377,-439.040433,-439.08204,9
114974,CCC1CC(=O)C=CN1,5.2806,82.9,-0.2121,-0.0243,0.1878,0.172387,33.482,-403.194376,-403.1856,-403.184656,-403.22792,9
114975,CCC1CC=CC(=O)C1,3.7319,85.79,-0.2341,-0.0458,0.1883,0.183138,33.912,-387.139373,-387.130422,-387.129477,-387.173236,9
114976,CCC1CC=CC(=O)N1,4.2278,81.13,-0.2373,-0.0298,0.2075,0.172582,33.188,-403.205024,-403.196303,-403.195359,-403.238587,9
114977,CCC1CC=CC(=O)O1,4.7169,78.43,-0.2609,-0.0441,0.2168,0.159659,32.164,-423.083287,-423.074699,-423.073755,-423.11676,9
114978,CCN1CC=CC(=O)C1,3.7857,83.44,-0.2204,-0.0489,0.1715,0.171232,32.983,-403.1699,-403.161106,-403.160162,-403.20361,9
114979,COC1CC=CC(=N)O1,3.0775,76.75,-0.2463,-0.03,0.2163,0.148341,31.177,-439.104456,-439.096041,-439.095097,-439.137848,9
114980,COC1CC=CC(=O)C1,4.0596,79.41,-0.2405,-0.0507,0.1898,0.159164,32.319,-423.054607,-423.045856,-423.044912,-423.08849,9
114981,COC1CC=CC(=O)O1,4.0409,70.98,-0.2627,-0.0458,0.2169,0.136019,30.326,-459.004018,-458.995707,-458.994763,-459.037393,9
114982,OCC1CC(=O)C=CN1,4.5712,75.84,-0.214,-0.0259,0.1881,0.149149,31.983,-439.117599,-439.109116,-439.108172,-439.150869,9
114983,OCC1CC=CC(=N)O1,4.3721,76.96,-0.2545,-0.0408,0.2137,0.148997,31.346,-439.101968,-439.093719,-439.092775,-439.135048,9
114984,OCC1CC=CC(=O)C1,3.8178,78.77,-0.2355,-0.0458,0.1897,0.159747,32.6,-423.061219,-423.052524,-423.051579,-423.09479,9
114985,OCC1CC=CC(=O)N1,3.4919,73.86,-0.2437,-0.0362,0.2075,0.149272,31.882,-439.127078,-439.118586,-439.117642,-439.160507,9
114986,OCC1CC=CC(=O)O1,4.5068,71.19,-0.2672,-0.052,0.2152,0.136649,30.515,-459.005344,-458.997191,-458.996247,-459.038389,9
114987,CC1CC(CO)CC=C1,1.439,87.93,-0.2335,0.0312,0.2646,0.206545,36.406,-388.310354,-388.300851,-388.299907,-388.344471,9
114988,CC1CC(CO)OC=N1,1.1193,76.55,-0.2508,0.0196,0.2704,0.171709,33.576,-440.303172,-440.294226,-440.293282,-440.336958,9
114989,CC1OC(CO)CC=C1,2.2915,80.84,-0.2488,0.0166,0.2655,0.182745,34.64,-424.237266,-424.228209,-424.227265,-424.270996,9
114990,CCC1CC(C)N=CO1,2.1835,84.07,-0.2441,0.0273,0.2714,0.19479,35.123,-404.381363,-404.372026,-404.371081,-404.415519,9
114991,CCC1CC=CC(C)C1,0.2593,95.1,-0.2348,0.0303,0.2651,0.229966,37.681,-352.388693,-352.378961,-352.378017,-352.423057,9
114992,CCC1CC=CC(C)O1,0.9313,88.22,-0.2417,0.0238,0.2655,0.20557,36.363,-388.314233,-388.304702,-388.303758,-388.348451,9
114993,CCC1CC=CC(O)C1,1.7641,87.43,-0.2412,0.0167,0.2579,0.206548,36.457,-388.313172,-388.30371,-388.302766,-388.347327,9
114994,COC1CC(C)N=CO1,1.9601,77.48,-0.2511,0.024,0.2751,0.170989,33.426,-440.301384,-440.292282,-440.291337,-440.335479,9
114995,COC1CC=CC(C)C1,0.9621,88.5,-0.2398,0.0259,0.2656,0.206083,36.062,-388.304632,-388.29511,-388.294165,-388.338979,9
114996,COC1CC=CC(C)O1,1.399,81.55,-0.2452,0.0201,0.2653,0.181897,34.589,-424.235025,-424.225779,-424.224835,-424.269028,9
114997,COC1CC=CC(O)C1,2.0836,80.88,-0.247,0.012,0.259,0.182673,34.822,-424.228555,-424.219316,-424.218372,-424.262668,9
114998,OCC1CC=CC(O)C1,2.2077,80.35,-0.2407,0.017,0.2577,0.183149,35.166,-424.234863,-424.225642,-424.224697,-424.268742,9
114999,CC1(C)C=CCC1CO,1.3545,86.59,-0.2349,0.0296,0.2645,0.205072,37.865,-388.302992,-388.293173,-388.292229,-388.337073,9
115000,CC1(C)N=COC1CO,0.3475,74.71,-0.2498,0.0179,0.2676,0.170363,34.9,-440.303081,-440.29377,-440.292826,-440.337623,9
115001,CC1(O)C=CCC1CO,0.8927,79.49,-0.2431,0.0172,0.2603,0.18155,36.629,-424.232684,-424.223145,-424.222201,-424.266585,9
115002,CCC1CC=CC1(C)C,0.1351,93.57,-0.2349,0.0295,0.2644,0.228483,39.154,-352.382049,-352.372005,-352.371061,-352.416277,9
115003,CCC1CC=CC1(C)O,1.3025,86.53,-0.2416,0.024,0.2656,0.204788,38.05,-388.310239,-388.300401,-388.299457,-388.344345,9
115004,CCC1OC=NC1(C)C,1.653,82.19,-0.244,0.0266,0.2707,0.193477,36.453,-404.381614,-404.37193,-404.370986,-404.416112,9
115005,COC1CC=CC1(C)C,0.9648,87.22,-0.2382,0.0254,0.2636,0.204401,37.606,-388.29924,-388.289317,-388.288373,-388.333592,9
115006,COC1CC=CC1(C)O,0.9167,80.26,-0.2438,0.0209,0.2646,0.180523,36.59,-424.226321,-424.216519,-424.215575,-424.260827,9
115007,COC1OC=NC1(C)C,2.0785,75.79,-0.2547,0.0237,0.2783,0.169689,34.743,-440.304933,-440.295526,-440.294582,-440.338986,9
115008,CCC1CC=CC11CC1,0.1985,91.71,-0.2179,0.0295,0.2474,0.206515,35.326,-351.161403,-351.152421,-351.151477,-351.195024,9
115009,CCC1CC=CC11CN1,1.7972,87.72,-0.2236,0.0225,0.2461,0.195404,34.336,-367.203231,-367.194437,-367.193493,-367.236658,9
115010,CCC1CC=CC11CO1,1.9066,84.12,-0.239,0.012,0.251,0.182602,33.626,-387.088043,-387.079301,-387.078356,-387.121622,9
115011,CCC1OC=NC11CC1,1.6281,80.06,-0.2277,0.0237,0.2514,0.171323,32.659,-403.158318,-403.149696,-403.148752,-403.192128,9
115012,COC1CC=CC11CC1,0.9606,85.52,-0.2201,0.0258,0.2459,0.182483,33.727,-387.078217,-387.069374,-387.06843,-387.112108,9
115013,COC1CC=CC11CN1,2.224,81.43,-0.2253,0.0181,0.2434,0.171454,32.728,-403.119791,-403.111155,-403.110211,-403.153284,9
115014,COC1CC=CC11CO1,2.1015,77.96,-0.2412,0.0082,0.2495,0.158643,31.995,-423.003069,-422.994544,-422.9936,-423.036593,9
115015,COC1OC=NC11CC1,2.0434,73.84,-0.2382,0.0199,0.2582,0.147702,30.853,-439.080424,-439.07214,-439.071196,-439.113593,9
115016,OCC1CC=CC11CC1,1.2475,84.52,-0.2185,0.0289,0.2475,0.183116,34.06,-387.082869,-387.074099,-387.073155,-387.116295,9
115017,OCC1CC=CC11CN1,2.2205,80.63,-0.2264,0.0219,0.2483,0.171865,33.126,-403.123877,-403.115238,-403.114294,-403.157363,9
115018,OCC1CC=CC11CO1,2.7165,77.16,-0.2412,0.0112,0.2523,0.159098,32.376,-423.008806,-423.000242,-422.999298,-423.042444,9
115019,OCC1OC=NC11CC1,0.3146,72.59,-0.2355,0.0141,0.2496,0.148309,31.057,-439.079901,-439.071721,-439.070776,-439.113088,9
115020,CCC1CC=CC1C#C,0.6336,89.11,-0.2444,0.0172,0.2617,0.181939,35.499,-349.937369,-349.928015,-349.92707,-349.971621,9
115021,CCC1CC=CC1C#N,4.008,83.75,-0.264,-0.0012,0.2628,0.171766,33.344,-366.046796,-366.037822,-366.036878,-366.080882,9
115022,CCC1NC=NC1C#N,5.6367,76.48,-0.2427,0.0056,0.2483,0.149028,31.852,-398.155766,-398.147061,-398.146117,-398.189583,9
115023,CCC1OC=NC1C#C,1.8573,77.69,-0.2557,0.0134,0.2691,0.146919,32.686,-401.930136,-401.921185,-401.920241,-401.964706,9
115024,CCC1OC=NC1C#N,4.1309,72.56,-0.276,-0.0063,0.2696,0.136617,30.618,-418.036862,-418.028271,-418.027327,-418.071161,9
115025,CCN1CC=CC1C#N,4.4734,81.69,-0.2272,-0.0032,0.224,0.159438,32.65,-382.079788,-382.070874,-382.06993,-382.113873,9
115026,COC1CC=CC1C#C,1.6767,83.13,-0.2427,0.0194,0.2621,0.157793,33.842,-385.850589,-385.841501,-385.840556,-385.884599,9
115027,COC1CC=CC1C#N,5.0139,77.8,-0.2631,0.0017,0.2649,0.147581,31.738,-401.95998,-401.951247,-401.950303,-401.993867,9
115028,COC1OC=NC1C#C,2.547,71.36,-0.2584,0.0119,0.2703,0.123058,30.956,-437.849397,-437.840773,-437.839829,-437.88318,9
115029,NCC1NC=NC1C#N,5.3635,72.95,-0.2392,0.0083,0.2475,0.138891,30.824,-414.201068,-414.192684,-414.19174,-414.234428,9
115030,[NH3+]CC1OC=N[C-]1C#N,5.6283,69.26,-0.2634,-0.0013,0.2621,0.126164,29.92,-434.081107,-434.072797,-434.071853,-434.114668,9
115031,OCC1CC=CC1C#C,0.7732,82.23,-0.2411,0.02,0.261,0.158638,34.151,-385.858718,-385.849682,-385.848738,-385.892521,9
115032,OCC1CC=CC1C#N,3.0622,76.85,-0.2597,0.0022,0.2619,0.148373,32.041,-401.967798,-401.959108,-401.958163,-402.001521,9
115033,OCC1NC=NC1C#C,3.031,74.46,-0.2255,0.0225,0.248,0.136249,32.319,-417.97091,-417.962229,-417.961284,-418.004405,9
115034,OCC1NC=NC1C#N,4.7042,69.27,-0.243,0.0042,0.2472,0.125901,30.283,-434.078614,-434.070265,-434.069321,-434.111998,9
115035,OCC1OC=NC1C#C,0.359,70.26,-0.2573,0.0055,0.2628,0.123821,31.126,-437.851336,-437.842803,-437.841859,-437.885403,9
115036,CCC1CC=CC1C=O,2.8898,84.18,-0.2362,-0.027,0.2092,0.182056,34.247,-387.115692,-387.106375,-387.105431,-387.150525,9
115037,CCC1CC=CN1C=O,4.0138,83.89,-0.21,-0.0007,0.2093,0.171443,33.186,-403.192704,-403.183678,-403.182734,-403.226965,9
115038,CCC1OC=NC1C=O,1.8015,72.2,-0.2469,-0.035,0.2119,0.146783,31.599,-439.109998,-439.101032,-439.100087,-439.144958,9
115039,COC1CC=CC1C=O,3.8827,78.0,-0.2342,-0.0239,0.2103,0.158083,32.618,-423.031527,-423.022401,-423.021457,-423.066399,9
115040,COC1OC=NC1C=O,4.4689,66.18,-0.2488,-0.0194,0.2294,0.123136,29.654,-475.028649,-475.020106,-475.019162,-475.062777,9
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115172,COC1COC(=N)C1O,2.324,69.46,-0.2504,0.0181,0.2686,0.147575,32.315,-476.224107,-476.21535,-476.214405,-476.25761,9
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115175,COC1COC(=O)C1O,3.5734,64.5,-0.2606,0.0006,0.2612,0.135386,31.374,-496.124168,-496.115535,-496.11459,-496.157629,9
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115177,COC1OCC(=O)C1O,3.3635,64.51,-0.2365,-0.0299,0.2066,0.134447,32.012,-496.105182,-496.096259,-496.095315,-496.139198,9
115178,NC1C(CO)COC1=O,2.8865,67.13,-0.2454,0.0097,0.2551,0.148585,32.811,-476.25073,-476.241682,-476.240738,-476.284757,9
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115182,OCC1COC(=O)C1O,2.6134,63.67,-0.2735,0.0014,0.2749,0.136021,31.661,-496.132887,-496.124243,-496.123298,-496.166436,9
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115185,CCC1CCC(=O)C=C1,3.8577,86.86,-0.2342,-0.0466,0.1876,0.183333,33.833,-387.138559,-387.129649,-387.128705,-387.172432,9
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115187,CCC1COC(=O)C=C1,5.1619,79.04,-0.2613,-0.0453,0.216,0.159967,32.046,-423.076904,-423.068292,-423.067348,-423.110526,9
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115191,COC1CCC(=O)C=C1,3.6908,80.19,-0.2391,-0.0518,0.1873,0.15927,32.266,-423.052332,-423.043624,-423.04268,-423.086094,9
115192,COC1CNC(=O)C=C1,3.9417,75.95,-0.2428,-0.0365,0.2063,0.14856,31.661,-439.115916,-439.107309,-439.106365,-439.149519,9
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115198,OCC1COC(=N)C=C1,4.5217,78.21,-0.2455,-0.0293,0.2162,0.148837,31.6,-439.098469,-439.089999,-439.089054,-439.131838,9
115199,OCC1COC(=O)C=C1,5.8069,71.82,-0.2614,-0.0443,0.2171,0.136544,30.723,-458.99793,-458.989573,-458.988629,-459.031257,9
115200,OCC1NCC(=O)C=C1,3.5699,75.94,-0.2391,-0.0548,0.1843,0.149041,31.198,-439.09965,-439.091421,-439.090476,-439.132801,9
115201,OCC1OCC(=O)C=C1,1.8671,72.53,-0.2431,-0.0642,0.1789,0.135931,30.823,-458.977701,-458.969415,-458.968471,-459.011003,9
115202,CCC1CCC(=N)OC1,3.4062,84.36,-0.2527,0.0238,0.2765,0.195745,34.604,-404.379648,-404.370471,-404.369527,-404.413879,9
115203,CCC1CCC(=O)CC1,3.1032,86.08,-0.2326,-0.0092,0.2234,0.206739,35.532,-388.341634,-388.332306,-388.331362,-388.375968,9
115204,CCC1CCC(=O)CO1,2.9022,79.47,-0.2307,-0.0202,0.2105,0.182289,34.23,-424.259879,-424.250711,-424.249767,-424.294107,9
115205,CCC1CCC(=O)NC1,4.049,83.05,-0.2333,0.0345,0.2677,0.196247,34.799,-404.409479,-404.400241,-404.399297,-404.443755,9
115206,CCC1CCC(=O)OC1,4.6976,79.18,-0.256,0.0149,0.2709,0.183378,33.812,-424.280959,-424.271833,-424.270889,-424.315314,9
115207,CCC1CNC(=O)CN1,3.8267,79.57,-0.2147,0.0329,0.2475,0.184782,34.304,-420.448349,-420.439193,-420.438249,-420.482505,9
115208,CCC1CNC(=O)CO1,3.7696,76.28,-0.2348,0.0295,0.2643,0.171945,33.437,-440.329094,-440.32008,-440.319136,-440.363115,9
115209,CCC1CNC(=O)NC1,4.4068,79.4,-0.2337,0.06,0.2937,0.185094,34.492,-420.468784,-420.459506,-420.458562,-420.50313,9
115210,CCC1CNC(=O)OC1,5.4911,75.81,-0.2487,0.0578,0.3065,0.172494,33.203,-440.34289,-440.333801,-440.332857,-440.377325,9
115211,CCC1COC(=N)CN1,3.071,81.17,-0.2289,0.0209,0.2498,0.184259,34.071,-420.418296,-420.409174,-420.40823,-420.452502,9
115212,CCC1COC(=N)CO1,3.0599,77.74,-0.2538,0.0187,0.2725,0.171437,33.213,-440.298825,-440.289844,-440.2889,-440.332921,9
115213,CCC1COC(=N)OC1,5.1245,77.64,-0.2415,0.0459,0.2874,0.171828,33.024,-440.305074,-440.296034,-440.29509,-440.339587,9
115214,CCC1COC(=O)CN1,4.1456,75.77,-0.2275,0.0129,0.2404,0.171953,33.255,-440.319635,-440.310609,-440.309665,-440.353826,9
115215,CCC1COC(=O)CO1,3.9652,72.51,-0.2526,0.0085,0.2611,0.159152,32.358,-460.200348,-460.191473,-460.190529,-460.234388,9
115216,CCC1COC(=O)OC1,6.1052,72.38,-0.277,0.0423,0.3193,0.159823,31.947,-460.213872,-460.204986,-460.204042,-460.24828,9
115217,CCC1OCC(=O)CO1,2.1556,72.33,-0.2377,-0.0316,0.2061,0.158092,32.734,-460.182252,-460.173296,-460.172352,-460.216453,9
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115219,COC1CCC(=N)OC1,3.0859,77.64,-0.2546,0.019,0.2736,0.171741,33.038,-440.293349,-440.284339,-440.283395,-440.327641,9
115220,COC1CCC(=O)CC1,3.1416,79.39,-0.237,-0.0136,0.2234,0.182739,33.947,-424.25701,-424.247865,-424.24692,-424.291348,9
115221,COC1CCC(=O)CO1,2.7454,72.67,-0.2352,-0.0239,0.2113,0.158623,32.454,-460.179779,-460.170916,-460.169972,-460.213724,9
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115223,COC1CCC(=O)OC1,4.0959,72.51,-0.261,0.0093,0.2704,0.159293,32.277,-460.194386,-460.18539,-460.184445,-460.228963,9
115224,COC1CNC(=O)CO1,3.1857,69.54,-0.2394,0.0256,0.265,0.148226,31.701,-476.248509,-476.239754,-476.23881,-476.282346,9
115225,COC1CNC(=O)NC1,3.9439,72.75,-0.2377,0.0609,0.2987,0.161085,32.942,-456.382455,-456.373342,-456.372398,-456.416858,9
115226,COC1CNC(=O)OC1,4.7738,69.18,-0.2532,0.0564,0.3096,0.148571,31.599,-476.255512,-476.246643,-476.245699,-476.289831,9
115227,COC1COC(=N)CO1,2.6999,70.95,-0.259,0.0149,0.2739,0.147691,31.486,-476.21742,-476.208691,-476.207747,-476.251337,9
115228,COC1COC(=N)OC1,4.4833,70.91,-0.2479,0.0425,0.2904,0.147738,31.503,-476.216824,-476.20791,-476.206965,-476.251496,9
115229,COC1COC(=O)CO1,3.8457,65.79,-0.2577,0.004,0.2617,0.135356,30.65,-496.118552,-496.109911,-496.108967,-496.152472,9
115230,COC1COC(=O)OC1,5.612,65.76,-0.2785,0.0389,0.3174,0.135709,30.434,-496.125073,-496.116308,-496.115364,-496.159728,9
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115232,C1CC(=O)CCC1CO,3.6356,78.92,-0.2323,-0.0087,0.2236,0.18329,34.257,-424.263559,-424.254462,-424.253518,-424.297624,9
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115234,OCC1CCC(=O)CO1,1.6316,72.04,-0.2399,-0.0273,0.2126,0.159438,32.538,-460.18226,-460.173574,-460.172629,-460.215944,9
115235,OCC1CCC(=O)NC1,4.8387,75.95,-0.2326,0.0349,0.2675,0.172839,33.502,-440.331394,-440.322405,-440.321461,-440.365384,9
115236,OCC1CCC(=O)OC1,5.6806,72.08,-0.2555,0.0151,0.2707,0.15997,32.501,-460.202528,-460.19366,-460.192716,-460.236561,9
115237,OCC1CNC(=O)CN1,2.5986,72.39,-0.2289,0.0242,0.253,0.162086,32.315,-456.371645,-456.363061,-456.362116,-456.405183,9
115238,OCC1CNC(=O)CO1,2.5456,68.98,-0.2436,0.0224,0.266,0.149003,31.771,-476.250758,-476.242192,-476.241248,-476.284307,9
115239,C1C(CNC(=O)N1)CO,5.3178,72.35,-0.2334,0.0592,0.2925,0.161589,33.235,-456.389948,-456.380893,-456.379948,-456.424043,9
115240,OCC1CNC(=O)OC1,6.5464,68.79,-0.2491,0.0553,0.3044,0.149072,31.878,-476.263656,-476.254827,-476.253882,-476.297771,9
115241,OCC1COC(=N)CN1,1.6933,73.88,-0.2463,0.0122,0.2585,0.16158,32.085,-456.340898,-456.332367,-456.331423,-456.374433,9
115242,OCC1COC(=N)CO1,1.6653,70.33,-0.2627,0.0115,0.2742,0.148489,31.563,-476.220004,-476.211475,-476.210531,-476.253598,9
115243,OCC1COC(=N)OC1,6.0914,70.6,-0.2419,0.0453,0.2872,0.148335,31.733,-476.225465,-476.216671,-476.215726,-476.259679,9
115244,OCC1COC(=O)CN1,2.4646,68.61,-0.2431,0.0041,0.2472,0.149197,31.319,-476.241932,-476.233466,-476.232522,-476.275506,9
115245,OCC1COC(=O)CO1,2.3436,65.23,-0.2624,0.0014,0.2637,0.136155,30.73,-496.121205,-496.112767,-496.111823,-496.154781,9
115246,C1C(COC(=O)O1)CO,6.9453,65.4,-0.2771,0.0416,0.3187,0.136348,30.645,-496.134262,-496.125629,-496.124685,-496.168362,9
115247,C1C(=O)COC(O1)CO,2.3831,64.95,-0.2454,-0.0383,0.2072,0.134927,31.141,-496.101031,-496.092455,-496.091511,-496.134853,9
115248,CCC1CCC(=C1)C#C,0.8302,96.28,-0.2231,-0.0148,0.2083,0.181986,35.671,-349.95027,-349.940818,-349.939874,-349.984691,9
115249,CCC1CCC(=C1)C#N,4.7022,89.3,-0.258,-0.0391,0.2188,0.171893,33.452,-366.056516,-366.047447,-366.046502,-366.090788,9
115250,CCC1CNC(=N1)C#N,4.8048,80.76,-0.2453,-0.0474,0.1979,0.148882,32.061,-398.158385,-398.149552,-398.148608,-398.192387,9
115251,CCC1COC(=N1)C#C,1.1829,82.94,-0.2457,-0.0296,0.216,0.146785,32.807,-401.935021,-401.925966,-401.925022,-401.96953,9
115252,CCC1COC(=N1)C#N,4.9727,76.7,-0.2737,-0.0561,0.2176,0.136396,30.872,-418.035098,-418.026384,-418.02544,-418.06939,9
115253,CCC1OCC(=C1)C#C,1.0969,89.35,-0.2298,-0.0253,0.2045,0.157621,34.184,-385.871456,-385.86213,-385.861186,-385.906037,9
115254,CCC1OCC(=C1)C#N,3.4841,82.7,-0.2555,-0.0509,0.2046,0.14744,32.01,-401.975686,-401.966729,-401.965785,-402.010145,9
115255,COC1CCC(=C1)C#C,0.9607,89.43,-0.2313,-0.0217,0.2096,0.158043,34.005,-385.864676,-385.85543,-385.854486,-385.899122,9
115256,COC1CCC(=C1)C#N,4.1989,82.58,-0.2648,-0.0461,0.2186,0.147914,31.828,-401.970004,-401.961145,-401.960201,-402.004224,9
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115258,COC1OCC(=C1)C#N,3.6559,75.04,-0.2784,-0.058,0.2203,0.123998,30.178,-437.896048,-437.887477,-437.886533,-437.929923,9
115259,OCC1CCC(=C1)C#C,1.8273,88.82,-0.2225,-0.0135,0.209,0.158545,34.376,-385.871784,-385.862555,-385.86161,-385.906021,9
115260,OCC1CCC(=C1)C#N,5.4176,81.92,-0.2576,-0.0379,0.2197,0.148448,32.149,-401.978083,-401.969239,-401.968295,-402.012159,9
115261,OCC1CNC(=N1)C#N,4.4376,73.35,-0.2518,-0.0565,0.1952,0.125929,30.38,-434.081091,-434.072713,-434.071769,-434.114637,9
115262,OCC1COC(=N1)C#C,2.0325,75.5,-0.2512,-0.0396,0.2117,0.12389,31.039,-437.858129,-437.849565,-437.848621,-437.892062,9
115263,OCC1COC(=N1)C#N,3.8422,69.37,-0.2744,-0.0658,0.2086,0.113369,29.208,-453.9571,-453.948845,-453.947901,-453.99084,9
115264,OCC1OCC(=C1)C#C,2.2726,81.39,-0.2354,-0.0334,0.202,0.134809,32.433,-421.793734,-421.784909,-421.783965,-421.827725,9
115265,OCC1OCC(=C1)C#N,1.7143,74.97,-0.2592,-0.0593,0.1999,0.124536,30.323,-437.89709,-437.888612,-437.887668,-437.93097,9
115266,CC1(C)CC(CO)CO1,2.6108,81.84,-0.2374,0.0729,0.3103,0.204476,37.964,-425.439699,-425.42954,-425.428596,-425.475517,9
115267,CC1(C)CCC(CO)C1,1.2568,88.65,-0.2617,0.0791,0.3409,0.22883,39.255,-389.512127,-389.501895,-389.500951,-389.547638,9
115268,CC1(C)CCC(CO)O1,2.7442,81.64,-0.2433,0.073,0.3163,0.204958,37.658,-425.447124,-425.437237,-425.436292,-425.482161,9
115269,CC1(C)COC(CO)C1,2.7764,81.21,-0.2449,0.0694,0.3143,0.205328,37.366,-425.44004,-425.430217,-425.429272,-425.474696,9
115270,CC1(C)COC(CO)O1,2.2183,74.62,-0.2479,0.0784,0.3263,0.181197,35.882,-461.372895,-461.363362,-461.362418,-461.407019,9
115271,CC1(C)OCC(CO)O1,1.8149,74.32,-0.251,0.0759,0.3269,0.180981,36.045,-461.374809,-461.365204,-461.36426,-461.409352,9
115272,CC1(O)CCC(CO)C1,2.0212,81.44,-0.2581,0.0654,0.3235,0.205203,38.178,-425.442079,-425.432115,-425.431171,-425.476948,9
115273,CC1(O)COC(CO)C1,2.7382,74.29,-0.252,0.0619,0.314,0.181799,36.21,-461.365773,-461.356228,-461.355284,-461.400323,9
115274,CCC1CC(C)(C)CO1,1.4577,88.83,-0.2388,0.0753,0.3141,0.228246,39.077,-389.516519,-389.506222,-389.505278,-389.551745,9
115275,CCC1CC(C)(O)CO1,1.8825,82.01,-0.239,0.0636,0.3026,0.204352,38.039,-425.444219,-425.434119,-425.433174,-425.479167,9
115276,CCC1CCC(C)(C)C1,0.0761,95.77,-0.2937,0.0792,0.3729,0.252122,40.575,-353.591049,-353.580552,-353.579608,-353.626898,9
115277,CCC1CCC(C)(C)O1,1.2872,89.12,-0.237,0.0801,0.3171,0.227842,39.326,-389.524318,-389.513992,-389.513048,-389.559752,9
115278,CCC1CCC(C)(O)C1,1.2843,88.81,-0.259,0.0689,0.3279,0.228613,39.426,-389.520941,-389.51075,-389.509806,-389.556386,9
115279,CCC1COC(C)(C)C1,1.4948,88.89,-0.2374,0.0801,0.3176,0.227957,39.25,-389.518694,-389.508345,-389.507401,-389.554103,9
115280,CCC1COC(C)(C)O1,0.769,81.69,-0.2471,0.0823,0.3294,0.20387,37.767,-425.452029,-425.441949,-425.441005,-425.487177,9
115281,CCC1OCC(C)(C)O1,1.0399,81.95,-0.2435,0.0817,0.3252,0.203924,37.755,-425.450582,-425.440425,-425.43948,-425.485941,9
115282,COC1CC(C)(C)CO1,0.6203,81.9,-0.2587,0.0803,0.339,0.20487,37.145,-425.441166,-425.431258,-425.430314,-425.476033,9
115283,COC1CC(C)(O)CO1,1.4351,74.84,-0.2552,0.0675,0.3227,0.181159,36.054,-461.367038,-461.357387,-461.356443,-461.40161,9
115284,COC1CCC(C)(C)C1,1.0652,89.01,-0.2453,0.0783,0.3236,0.228378,38.954,-389.507416,-389.497251,-389.496307,-389.54209,9
115285,COC1CCC(C)(C)O1,0.6172,81.8,-0.2548,0.0814,0.3362,0.204514,37.465,-425.448296,-425.43833,-425.437386,-425.482895,9
115286,COC1CCC(C)(O)C1,2.2067,82.34,-0.2434,0.0676,0.3109,0.204538,37.856,-425.435881,-425.42591,-425.424966,-425.470964,9
115287,COC1COC(C)(C)C1,1.5477,82.3,-0.2414,0.0817,0.3232,0.204132,37.537,-425.4336,-425.423531,-425.422587,-425.468675,9
115288,CC1=C(C)C(CO)CC1,1.2416,89.87,-0.213,0.0403,0.2534,0.204871,38.028,-388.315857,-388.305543,-388.304599,-388.351012,9
115289,CC1=C(C)C(CO)OC1,3.0907,82.33,-0.2254,0.0209,0.2463,0.181196,36.104,-424.241034,-424.231083,-424.230139,-424.275996,9
115290,CCC1CCC(C)=C1C,0.1892,96.99,-0.2144,0.0389,0.2533,0.228367,39.246,-352.394386,-352.383909,-352.382965,-352.429537,9
115291,CCC1OCC(C)=C1C,1.7938,90.16,-0.2188,0.0291,0.2479,0.204013,37.843,-388.318005,-388.307583,-388.306639,-388.353456,9
115292,COC1CCC(C)=C1C,1.0852,90.57,-0.2212,0.0326,0.2538,0.204256,37.754,-388.309635,-388.299241,-388.298297,-388.34516,9
115293,COC1OCC(C)=C1C,1.1667,83.11,-0.2349,0.0223,0.2573,0.180432,36.08,-424.241756,-424.231607,-424.230663,-424.276935,9
115294,CC1=CCC(CO)CC1,1.4192,88.84,-0.2237,0.0371,0.2609,0.206389,36.581,-388.315382,-388.305773,-388.304829,-388.349601,9
115295,CC1=CCC(CO)OC1,2.4973,81.61,-0.2399,0.0222,0.2621,0.18273,34.747,-424.238264,-424.229084,-424.22814,-424.272089,9
115296,CC1=NCC(CO)CO1,2.3882,77.15,-0.2379,0.0346,0.2725,0.171199,34.104,-440.304036,-440.294704,-440.29376,-440.338291,9
115297,CCC1CC=C(C)CO1,1.0861,89.08,-0.2334,0.0291,0.2625,0.205574,36.451,-388.315207,-388.305567,-388.304623,-388.349502,9
115298,CCC1CCC(C)=CC1,0.2352,96.01,-0.225,0.0364,0.2614,0.229837,37.849,-352.393765,-352.383937,-352.382993,-352.428186,9
115299,CCC1COC(C)=NC1,1.8912,84.15,-0.2361,0.0348,0.2709,0.194582,35.431,-404.382634,-404.373034,-404.37209,-404.417219,9
115300,COC1CC=C(C)CO1,1.6223,82.34,-0.2366,0.0255,0.2621,0.181874,34.691,-424.236013,-424.226644,-424.2257,-424.270115,9
115301,COC1CCC(C)=CC1,0.9781,89.3,-0.2299,0.0319,0.2617,0.20591,36.249,-388.309835,-388.300211,-388.299267,-388.344238,9
115302,COC1COC(C)=NC1,2.1409,77.64,-0.2375,0.0304,0.2679,0.170579,33.883,-440.295936,-440.286511,-440.285567,-440.330531,9
115303,CC1CCC(CO)C1=O,3.6969,78.0,-0.2461,-0.0295,0.2166,0.183026,34.524,-424.266313,-424.257175,-424.256231,-424.300447,9
115304,CC1COC(CO)C1=O,3.0545,71.38,-0.2467,-0.0324,0.2142,0.158481,33.472,-460.183109,-460.173925,-460.172981,-460.217512,9
115305,CC1OCC(CO)C1=O,2.1187,71.08,-0.254,-0.0399,0.2141,0.158774,33.146,-460.184456,-460.175468,-460.174524,-460.218507,9
115306,CCC1CCC(C)C1=O,2.5378,85.42,-0.2309,-0.0141,0.2168,0.205631,36.599,-388.340777,-388.331001,-388.330057,-388.375659,9
115307,CCC1CCC(O)C1=O,2.6292,78.35,-0.2478,-0.0283,0.2195,0.182403,34.968,-424.264967,-424.255683,-424.254739,-424.299369,9
115308,CCC1CCN(C)C1=O,3.4592,83.57,-0.2335,0.0346,0.2681,0.195137,35.363,-404.408746,-404.39901,-404.398066,-404.443585,9
115309,CCC1COC(C)C1=O,1.5455,78.36,-0.2391,-0.0253,0.2138,0.181491,35.144,-424.260071,-424.250479,-424.249535,-424.294879,9
115310,CCC1NCC(O)C1=O,2.2463,75.19,-0.2319,-0.0329,0.199,0.170964,34.48,-440.3036,-440.294358,-440.293414,-440.337887,9
115311,CCC1OCC(C)C1=O,1.6442,78.79,-0.2402,-0.024,0.2162,0.181451,35.146,-424.261606,-424.251981,-424.251037,-424.296433,9
115312,CCC1OCC(O)C1=O,1.1222,71.76,-0.2562,-0.039,0.2172,0.158069,33.631,-460.18322,-460.174049,-460.173105,-460.217507,9
115313,CCN1CCC(C)C1=O,3.4547,83.82,-0.2336,0.0366,0.2702,0.194976,35.447,-404.41252,-404.402833,-404.401889,-404.447489,9
115314,CCN1CCC(O)C1=O,3.7145,76.39,-0.2464,0.0257,0.2721,0.171699,33.9,-440.336761,-440.32749,-440.326546,-440.371461,9
115315,CCN1CCN(C1=O)C,3.5749,81.02,-0.2219,0.0655,0.2874,0.183681,34.492,-420.464507,-420.454852,-420.453908,-420.499499,9
115316,CN1CCC(CO)C1=O,4.941,76.74,-0.2479,0.0227,0.2706,0.172537,33.226,-440.33744,-440.328408,-440.327464,-440.371338,9
115317,COC1CCC(C)C1=O,1.761,79.21,-0.2238,-0.0237,0.2002,0.181736,35.003,-424.253483,-424.243959,-424.243015,-424.288093,9
115318,COC1CCC(O)C1=O,2.2953,72.23,-0.2364,-0.0385,0.1979,0.158342,33.469,-460.176298,-460.167214,-460.166269,-460.21054,9
115319,COC1CCN(C)C1=O,2.7152,77.31,-0.2276,0.0234,0.251,0.171213,33.783,-440.32194,-440.312463,-440.311519,-440.356498,9
115320,COC1CNC(C)C1=O,2.1901,75.36,-0.2136,-0.0269,0.1867,0.170346,34.498,-440.28914,-440.279633,-440.278689,-440.323988,9
115321,COC1COC(C)C1=O,0.9635,71.99,-0.2293,-0.0333,0.1961,0.15753,33.597,-460.169674,-460.160297,-460.159353,-460.204337,9
115322,COC1OCC(C)C1=O,2.3147,71.92,-0.2437,-0.0305,0.2132,0.157883,33.36,-460.179282,-460.169921,-460.168977,-460.214035,9
115323,COC1OCC(O)C1=O,1.934,65.07,-0.2601,-0.046,0.2141,0.134394,31.912,-496.099733,-496.090803,-496.089859,-496.133893,9
115324,OCC1CCC(O)C1=O,2.4744,71.14,-0.2479,-0.0415,0.2064,0.159648,33.116,-460.188165,-460.17935,-460.178406,-460.222202,9
115325,OCC1NCC(O)C1=O,2.6043,67.9,-0.2437,-0.0408,0.2029,0.148204,32.562,-476.227051,-476.218326,-476.217382,-476.260814,9
115326,OCC1OCC(O)C1=O,1.347,64.48,-0.2599,-0.0473,0.2125,0.135052,31.991,-496.104385,-496.095649,-496.094705,-496.138222,9
115327,CC1C(O)CCC1CO,0.4443,80.84,-0.2564,0.0704,0.3268,0.205714,37.904,-425.433472,-425.423328,-425.422384,-425.468435,9
115328,CC1C(O)COC1CO,3.6163,74.03,-0.2398,0.0587,0.2985,0.182407,35.754,-461.361126,-461.351564,-461.35062,-461.395387,9
115329,CC1CCC(CO)C1C,1.5989,87.72,-0.2564,0.0698,0.3262,0.229487,39.0,-389.508152,-389.497862,-389.496918,-389.543188,9
115330,CC1CCC(CO)C1O,1.5231,81.43,-0.2559,0.0635,0.3195,0.205789,37.752,-425.437759,-425.427628,-425.426684,-425.472949,9
115331,CC1COC(CO)C1C,2.8212,81.17,-0.2452,0.0714,0.3166,0.20582,37.12,-425.434551,-425.424625,-425.423681,-425.469326,9
115332,CC1COC(CO)C1O,2.2795,74.44,-0.246,0.0554,0.3014,0.18227,35.846,-461.361946,-461.352271,-461.351327,-461.396601,9
115333,CC1OCC(CO)C1C,2.5861,80.64,-0.2396,0.0711,0.3107,0.20585,37.259,-425.429169,-425.41927,-425.418326,-425.463714,9
115334,CC1OCC(CO)C1O,2.471,74.81,-0.2365,0.0631,0.2996,0.181776,36.152,-461.360105,-461.350248,-461.349304,-461.394931,9
115335,CCC1CCC(C)C1C,0.123,95.29,-0.2879,0.0745,0.3625,0.25277,40.288,-353.58706,-353.576526,-353.575582,-353.622241,9
115336,CCC1CCC(C)C1O,1.3656,88.64,-0.2589,0.0645,0.3235,0.229093,39.084,-389.51664,-389.50626,-389.505316,-389.55196,9
115337,CCC1CCC(O)C1C,1.4984,87.62,-0.2521,0.0684,0.3205,0.22924,39.126,-389.512764,-389.50246,-389.501516,-389.547812,9
115338,CCC1CCC(O)C1O,0.6823,81.04,-0.2555,0.0604,0.3159,0.206297,37.208,-425.44268,-425.43275,-425.431806,-425.477834,9
115339,CCC1COC(C)C1C,1.5527,88.59,-0.2369,0.0778,0.3148,0.228748,38.704,-389.511434,-389.501111,-389.500167,-389.546562,9
115340,CCC1COC(C)C1O,1.7588,81.93,-0.2371,0.0646,0.3018,0.205186,37.442,-425.439097,-425.42903,-425.428086,-425.474018,9
115341,CCC1OCC(C)C1C,1.5065,88.8,-0.237,0.0775,0.3146,0.228754,38.72,-389.512256,-389.501936,-389.500992,-389.5473,9
115342,CCC1OCC(C)C1O,1.642,82.13,-0.2377,0.0654,0.3032,0.205137,37.491,-425.440126,-425.430002,-425.429058,-425.475154,9
115343,CCC1OCC(O)C1C,1.8197,81.63,-0.2387,0.0654,0.3041,0.205337,37.397,-425.437688,-425.427706,-425.426762,-425.472336,9
115344,CCC1OCC(O)C1O,1.4031,74.17,-0.2473,0.0648,0.3121,0.182764,35.027,-461.367501,-461.358302,-461.357358,-461.40176,9
115345,COC1CCC(C)C1C,1.0566,88.78,-0.2442,0.0747,0.3188,0.228791,38.717,-389.5042,-389.493853,-389.492909,-389.539309,9
115346,COC1CCC(C)C1O,1.9413,81.74,-0.2545,0.068,0.3224,0.205726,36.974,-425.435451,-425.425517,-425.424573,-425.470572,9
115347,COC1CCC(O)C1C,2.3449,81.56,-0.2454,0.0692,0.3146,0.205259,37.546,-425.428552,-425.418394,-425.417449,-425.463584,9
115348,COC1CCC(O)C1O,1.838,73.82,-0.2377,0.0647,0.3023,0.183276,34.815,-461.364463,-461.355369,-461.354425,-461.398138,9
115349,COC1COC(C)C1C,1.9087,81.91,-0.2368,0.0744,0.3112,0.204856,37.014,-425.428519,-425.418474,-425.41753,-425.463468,9
115350,COC1COC(C)C1O,1.8814,73.98,-0.2438,0.0638,0.3075,0.182108,35.333,-461.353677,-461.344155,-461.343211,-461.388386,9
115351,COC1OCC(C)C1C,0.5752,81.41,-0.2545,0.0786,0.3331,0.205323,36.846,-425.438791,-425.428736,-425.427791,-425.474032,9
115352,COC1OCC(C)C1O,1.2988,73.94,-0.2556,0.0763,0.3319,0.182361,35.232,-461.366092,-461.356483,-461.355539,-461.400924,9
115353,COC1OCC(O)C1C,1.444,74.87,-0.2535,0.0676,0.3211,0.181298,35.776,-461.362022,-461.352075,-461.351131,-461.397199,9
115354,COC1OCC(O)C1O,1.7455,67.08,-0.2604,0.0692,0.3296,0.159166,33.305,-497.293092,-497.28397,-497.283026,-497.327694,9
115355,OCC1CCC(O)C1O,2.2403,73.14,-0.2484,0.048,0.2964,0.183182,35.722,-461.363451,-461.354078,-461.353134,-461.397991,9
115356,OCC1OCC(O)C1O,2.6708,66.68,-0.2548,0.0572,0.312,0.159708,33.512,-497.289104,-497.280295,-497.27935,-497.322919,9
115357,CC1CCC(CO)C=C1,1.3687,88.12,-0.2338,0.0309,0.2647,0.206799,36.313,-388.308888,-388.299418,-388.298474,-388.343043,9
115358,CC1COC(CO)C=C1,2.539,80.92,-0.2471,0.0138,0.261,0.183167,34.416,-424.232331,-424.223333,-424.222389,-424.266058,9
115359,CC1OCC(CO)C=C1,1.7987,80.92,-0.2459,0.0086,0.2545,0.182913,34.678,-424.229757,-424.22063,-424.219686,-424.263714,9
115360,CCC1CCC(C)C=C1,0.2141,95.52,-0.2351,0.0289,0.2639,0.230149,37.638,-352.386741,-352.377011,-352.376066,-352.421235,9
115361,CCC1CCC(O)C=C1,1.8582,88.04,-0.2465,0.0125,0.259,0.206655,36.455,-388.312477,-388.302966,-388.302022,-388.346855,9
115362,CCC1COC(C)C=C1,1.1865,88.57,-0.2407,0.0213,0.262,0.205932,36.279,-388.306258,-388.296718,-388.295774,-388.340628,9
115363,CCC1OCC(C)C=C1,1.021,88.59,-0.242,0.0219,0.2639,0.206079,36.061,-388.309232,-388.299798,-388.298853,-388.343387,9
115364,CCC1OCC(O)C=C1,1.865,81.05,-0.2424,0.008,0.2504,0.182792,34.659,-424.234471,-424.225366,-424.224422,-424.268408,9
115365,COC1CCC(C)C=C1,0.9104,88.78,-0.2424,0.0144,0.2568,0.206305,35.897,-388.302852,-388.293395,-388.292451,-388.337269,9
115366,COC1CCC(O)C=C1,2.0164,81.39,-0.2496,0.0064,0.256,0.182806,34.768,-424.226684,-424.217457,-424.216513,-424.260833,9
115367,COC1COC(C)C=C1,2.054,82.22,-0.2401,0.0075,0.2475,0.181958,34.434,-424.220338,-424.211073,-424.210129,-424.254764,9
115368,COC1OCC(C)C=C1,0.5998,81.5,-0.2497,0.0126,0.2623,0.182437,34.396,-424.23137,-424.222151,-424.221207,-424.265455,9
115369,COC1OCC(O)C=C1,1.6361,72.8,-0.2511,-0.0047,0.2464,0.159547,32.64,-460.150774,-460.142073,-460.141129,-460.184158,9
115370,OCC1CCC(O)C=C1,2.3995,80.71,-0.2458,0.014,0.2599,0.18332,35.128,-424.234658,-424.225415,-424.224471,-424.268657,9
115371,OCC1OCC(O)C=C1,1.5215,73.51,-0.2508,-0.0004,0.2504,0.159824,33.038,-460.157103,-460.148429,-460.147485,-460.190607,9
115372,CC1CCC(CO)CC1,1.2267,88.4,-0.2612,0.0779,0.3391,0.230627,37.776,-389.516102,-389.506387,-389.505443,-389.550297,9
115373,CC1CCC(CO)CO1,2.5353,81.5,-0.2386,0.0734,0.312,0.206676,36.347,-425.435527,-425.426035,-425.425091,-425.469583,9
115374,CC1CCC(CO)OC1,2.5732,81.5,-0.2537,0.0754,0.3291,0.207167,35.805,-425.441671,-425.432436,-425.431492,-425.475428,9
115375,CC1COC(CO)CO1,1.7691,74.58,-0.2407,0.0765,0.3172,0.183094,34.428,-461.358102,-461.349079,-461.348135,-461.391734,9
115376,CC1COC(CO)OC1,3.1768,74.49,-0.2585,0.0759,0.3344,0.183091,34.151,-461.365965,-461.356968,-461.356024,-461.399634,9
115377,CC1OCC(CO)CO1,1.275,74.4,-0.2576,0.0706,0.3282,0.182802,34.629,-461.366886,-461.357668,-461.356723,-461.400963,9
115378,CCC1CCC(C)CC1,0.0766,95.57,-0.2826,0.0784,0.361,0.254029,39.067,-353.594272,-353.584309,-353.583364,-353.628779,9
115379,CCC1CCC(C)CO1,1.1542,89.02,-0.2414,0.0811,0.3225,0.229957,37.524,-389.518543,-389.508827,-389.507883,-389.552828,9
115380,CCC1CCC(C)OC1,1.2923,88.63,-0.2392,0.0798,0.319,0.230184,37.602,-389.513898,-389.504195,-389.503251,-389.548178,9
115381,CCC1CCC(O)CC1,1.6923,88.32,-0.2551,0.0632,0.3184,0.230318,37.994,-389.521183,-389.511399,-389.510455,-389.555585,9
115382,CCC1CCC(O)CO1,1.8115,81.73,-0.2453,0.076,0.3213,0.206705,36.07,-425.446076,-425.436767,-425.435823,-425.479994,9
115383,CCC1COC(C)CO1,0.2154,82.07,-0.2311,0.0879,0.319,0.206005,36.089,-425.436227,-425.426749,-425.425805,-425.470354,9
115384,CCC1COC(C)OC1,1.8146,81.28,-0.2521,0.0769,0.3291,0.20619,36.097,-425.438151,-425.42865,-425.427706,-425.472416,9
115385,CCC1OCC(C)CO1,1.5032,82.03,-0.2541,0.0844,0.3385,0.206055,35.868,-425.446124,-425.436672,-425.435728,-425.480255,9
115386,CCC1OCC(O)CO1,1.8558,74.81,-0.2472,0.084,0.3311,0.18269,34.514,-461.372802,-461.363683,-461.362739,-461.406657,9
115387,COC1CCC(C)CC1,1.0106,89.09,-0.2456,0.0777,0.3233,0.229935,37.452,-389.51399,-389.504222,-389.503278,-389.548535,9
115388,COC1CCC(C)CO1,1.4795,82.36,-0.2467,0.0811,0.3278,0.206316,35.751,-425.439424,-425.429985,-425.42904,-425.473509,9
115389,COC1CCC(C)OC1,1.3,82.71,-0.2348,0.0794,0.3142,0.205819,35.905,-425.433288,-425.423746,-425.422802,-425.467812,9
115390,COC1CCC(O)CC1,1.9272,81.75,-0.2492,0.0639,0.3131,0.206474,36.353,-425.437501,-425.427937,-425.426993,-425.471819,9
115391,COC1CCC(O)CO1,2.2008,75.13,-0.2492,0.08,0.3291,0.183062,34.285,-461.366859,-461.357827,-461.356883,-461.400582,9
115392,COC1COC(C)CO1,0.9072,75.43,-0.2388,0.0887,0.3275,0.182194,34.36,-461.359937,-461.350667,-461.349723,-461.393963,9
115393,COC1COC(C)OC1,2.2855,75.76,-0.2418,0.078,0.3197,0.181851,34.25,-461.357167,-461.347905,-461.346961,-461.391452,9
115394,OCC1CCC(O)CC1,2.2848,81.19,-0.2548,0.0639,0.3187,0.206888,36.714,-425.44304,-425.433494,-425.43255,-425.477153,9
115395,OCC1CCC(O)CO1,1.4936,74.3,-0.2554,0.0694,0.3248,0.183797,34.42,-461.368752,-461.359889,-461.358945,-461.402184,9
115396,OCC1OCC(O)CO1,3.0268,67.36,-0.2549,0.0692,0.3241,0.159766,32.721,-497.292303,-497.283666,-497.282722,-497.325722,9
115397,CCC1CCC(O1)=NC,2.7705,85.27,-0.2386,0.0348,0.2733,0.194081,35.594,-404.382036,-404.372153,-404.371209,-404.417908,9
115398,CCC1COC(C1)=NC,2.8679,86.27,-0.2386,0.0369,0.2754,0.194011,35.629,-404.377712,-404.367729,-404.366785,-404.413871,9
115399,CCC1OCC(O1)=NC,1.6647,78.23,-0.2519,0.0269,0.2788,0.169802,34.152,-440.30477,-440.295014,-440.29407,-440.340565,9
115400,CN=C1CC(CO)CO1,2.2855,78.4,-0.2394,0.0359,0.2752,0.170721,34.244,-440.299017,-440.289343,-440.288398,-440.334835,9
115401,CN=C1CCC(CO)O1,1.9113,78.04,-0.2472,0.0261,0.2733,0.170994,34.029,-440.30405,-440.294607,-440.293663,-440.339154,9
115402,CN=C1COC(CO)O1,1.808,70.82,-0.2551,0.023,0.2781,0.146832,32.489,-476.225329,-476.216086,-476.215141,-476.260262,9
115403,CN=C1NC(CO)CO1,3.8563,75.58,-0.2147,0.0566,0.2714,0.159669,33.583,-456.353552,-456.344057,-456.343113,-456.388714,9
115404,COC1CCC(O1)=NC,2.258,78.71,-0.2425,0.0332,0.2757,0.170321,33.875,-440.305685,-440.296088,-440.295143,-440.341209,9
115405,COC1CNC(O1)=NC,2.8984,75.85,-0.2145,0.066,0.2805,0.158944,33.55,-456.355755,-456.346055,-456.345111,-456.391769,9
115406,COC1COC(C1)=NC,3.4892,79.54,-0.2393,0.0359,0.2752,0.169912,33.953,-440.291463,-440.281771,-440.280827,-440.327416,9
115407,CCC1CC(CO1)C#C,0.8334,85.61,-0.2511,0.0517,0.3028,0.182009,35.387,-387.071219,-387.061695,-387.06075,-387.106438,9
115408,CCC1CC(CO1)C#N,3.3646,80.28,-0.2728,0.0317,0.3045,0.171795,33.28,-403.179271,-403.170113,-403.169169,-403.21431,9
115409,CCC1CCC(C1)C#C,0.9015,92.47,-0.2529,0.0586,0.3115,0.205826,37.048,-351.147106,-351.137311,-351.136367,-351.182804,9
115410,CCC1CCC(C1)C#N,4.3834,86.96,-0.3054,0.0394,0.3449,0.195675,34.918,-367.25659,-367.247155,-367.24621,-367.292033,9
115411,CCC1CCC(N1)C#N,4.97,82.93,-0.2485,0.0248,0.2733,0.184122,34.349,-383.294923,-383.285549,-383.284605,-383.330411,9
115412,CCC1CCC(O1)C#C,1.5318,84.84,-0.2506,0.0372,0.2878,0.181571,35.52,-387.070964,-387.061323,-387.060379,-387.107019,9
115413,CCC1CCC(O1)C#N,4.2235,79.4,-0.2785,0.0173,0.2958,0.171456,33.413,-403.178251,-403.168992,-403.168048,-403.213648,9
115414,CCC1CNC(C1)C#N,3.219,82.44,-0.2392,0.0318,0.2711,0.184284,34.308,-383.294449,-383.285079,-383.284135,-383.329394,9
115415,CCC1COC(C1)C#C,1.8748,84.0,-0.2503,0.0418,0.2922,0.181798,35.353,-387.065346,-387.055748,-387.054804,-387.100664,9
115416,CCC1COC(C1)C#N,4.3983,78.9,-0.2747,0.0223,0.297,0.171474,33.373,-403.172811,-403.163585,-403.162641,-403.207604,9
115417,CCC1COC(O1)C#C,1.5414,76.86,-0.2595,0.0342,0.2937,0.157869,33.673,-422.992019,-422.982708,-422.981763,-423.027316,9
115418,CCC1COC(O1)C#N,3.9798,71.96,-0.289,0.0148,0.3038,0.147414,31.806,-439.097655,-439.088652,-439.087707,-439.132571,9
115419,CCC1OCC(O1)C#C,0.8189,78.28,-0.2594,0.0278,0.2873,0.157784,33.822,-422.996506,-422.987209,-422.986265,-423.031464,9
115420,CCC1OCC(O1)C#N,3.2627,73.1,-0.2854,0.006,0.2914,0.147472,31.796,-439.102031,-439.093086,-439.092142,-439.13678,9
115421,COC1CC(CO1)C#C,0.296,78.41,-0.2604,0.0501,0.3105,0.158299,33.651,-422.995703,-422.986442,-422.985498,-423.030229,9
115422,COC1CC(CO1)C#N,3.7833,73.08,-0.2772,0.0295,0.3067,0.148134,31.51,-439.103254,-439.094354,-439.09341,-439.137701,9
115423,COC1CCC(C1)C#C,1.7091,85.69,-0.2491,0.0608,0.3098,0.181865,35.39,-387.063764,-387.054204,-387.05326,-387.098772,9
115424,COC1CCC(C1)C#N,5.0639,80.16,-0.2648,0.0415,0.3063,0.171733,33.241,-403.173017,-403.163794,-403.16285,-403.208206,9
115425,COC1CCC(O1)C#C,0.7162,78.42,-0.2599,0.0355,0.2954,0.158208,33.62,-422.99453,-422.985322,-422.984378,-423.029117,9
115426,COC1CCC(O1)C#N,3.7969,72.57,-0.2791,0.019,0.2981,0.147918,31.543,-439.101893,-439.093093,-439.092148,-439.136132,9
115427,COC1CNC(C1)C#N,4.8942,76.82,-0.2422,0.0244,0.2665,0.160237,32.66,-419.207338,-419.198193,-419.197249,-419.24253,9
115428,COC1COC(C1)C#C,2.2495,78.83,-0.2466,0.0387,0.2853,0.157631,33.743,-422.980138,-422.970808,-422.969863,-423.015194,9
115429,COC1COC(C1)C#N,5.2746,73.33,-0.2688,0.0174,0.2862,0.147375,31.695,-439.08695,-439.07797,-439.077026,-439.122003,9
115430,OCC1CC(CO1)C#C,2.0572,77.94,-0.2533,0.0442,0.2975,0.158935,33.747,-422.993752,-422.984635,-422.983691,-423.028532,9
115431,OCC1CC(CO1)C#N,2.0184,72.78,-0.2724,0.0249,0.2973,0.14876,31.699,-439.100761,-439.091993,-439.091049,-439.135497,9
115432,OCC1CCC(C1)C#C,1.553,85.22,-0.254,0.0579,0.3118,0.182427,35.736,-387.068416,-387.058866,-387.057922,-387.103779,9
115433,OCC1CCC(C1)C#N,4.7324,79.83,-0.2767,0.0388,0.3155,0.172241,33.605,-403.177697,-403.168498,-403.167554,-403.213247,9
115434,OCC1CCC(N1)C#N,4.6212,75.37,-0.2367,0.0333,0.27,0.161092,32.84,-419.217205,-419.208324,-419.20738,-419.25145,9
115435,OCC1CCC(O1)C#C,2.6618,76.78,-0.2516,0.0329,0.2846,0.158891,33.646,-422.993213,-422.984185,-422.983241,-423.027786,9
115436,OCC1CCC(O1)C#N,3.7697,71.67,-0.2674,0.0134,0.2808,0.148418,31.755,-439.099685,-439.090939,-439.089995,-439.13418,9
115437,OCC1CNC(C1)C#N,4.8932,76.28,-0.2474,0.0226,0.27,0.161014,32.892,-419.213178,-419.204105,-419.203161,-419.248449,9
115438,OCC1COC(C1)C#C,1.9712,76.99,-0.2555,0.037,0.2925,0.158683,33.873,-422.986797,-422.977589,-422.976644,-423.021671,9
115439,OCC1COC(C1)C#N,4.9941,71.83,-0.2808,0.0162,0.297,0.148358,31.86,-439.09392,-439.085056,-439.084112,-439.128542,9
115440,OCC1COC(O1)C#C,1.6372,69.69,-0.2578,0.0257,0.2835,0.134938,31.959,-458.913837,-458.905067,-458.904123,-458.948203,9
115441,OCC1COC(O1)C#N,2.7929,64.7,-0.2759,0.0064,0.2823,0.12444,30.12,-475.018319,-475.009833,-475.008889,-475.052545,9
115442,OCC1OCC(O1)C#C,1.5777,70.08,-0.2495,0.0246,0.2741,0.13485,31.97,-458.916606,-458.907845,-458.906901,-458.950799,9
115443,OCC1OCC(O1)C#N,2.7782,65.0,-0.267,0.0058,0.2727,0.1245,30.026,-475.021604,-475.013208,-475.012264,-475.055368,9
115444,CCC1CC(CO1)C=O,2.6454,79.65,-0.246,-0.0204,0.2256,0.182003,34.118,-424.247598,-424.23809,-424.237146,-424.283581,9
115445,CCC1CCC(C1)C=O,3.0678,87.32,-0.2447,-0.0155,0.2293,0.205817,35.798,-388.326212,-388.316461,-388.315517,-388.361989,9
115446,CCC1CCC(O1)C=O,3.0219,79.32,-0.2387,-0.0203,0.2184,0.181753,34.168,-424.249904,-424.24042,-424.239476,-424.28514,9
115447,CCC1CCN(C1)C=O,4.4188,84.34,-0.2349,0.0306,0.2655,0.19532,34.61,-404.397074,-404.387548,-404.386604,-404.432277,9
115448,CCC1COC(C1)C=O,3.1906,78.89,-0.2382,-0.0225,0.2156,0.181747,34.092,-424.244357,-424.234856,-424.233912,-424.279717,9
115449,CCC1COC(O1)C=O,3.8275,72.49,-0.2427,-0.0337,0.209,0.157553,32.837,-460.171045,-460.16169,-460.160746,-460.206586,9
115450,CCC1OCC(O1)C=O,2.2179,72.54,-0.2508,-0.0312,0.2196,0.15766,32.573,-460.173874,-460.164575,-460.163631,-460.2092,9
115451,COC1CC(CO1)C=O,2.4704,73.37,-0.2552,-0.0258,0.2294,0.158325,32.339,-460.174016,-460.16479,-460.163846,-460.209328,9
115452,COC1CCC(C1)C=O,3.8834,80.38,-0.2449,-0.0155,0.2294,0.18188,34.087,-424.242035,-424.232505,-424.23156,-424.277814,9
115453,COC1CCC(O1)C=O,2.3185,72.4,-0.2468,-0.024,0.2228,0.158111,32.306,-460.17394,-460.164849,-460.163905,-460.20871,9
115454,COC1CCN(C1)C=O,4.7984,77.39,-0.2357,0.0294,0.2651,0.171425,32.842,-440.311246,-440.302039,-440.301095,-440.346355,9
115455,COC1COC(C1)C=O,1.7704,72.17,-0.2433,-0.0318,0.2114,0.157739,32.443,-460.160032,-460.150801,-460.149857,-460.195428,9
115456,OCC1CC(CO1)C=O,1.2733,72.12,-0.2525,-0.028,0.2246,0.158879,32.508,-460.170568,-460.161484,-460.16054,-460.205858,9
115457,OCC1CCC(C1)C=O,2.4437,79.49,-0.2462,-0.0167,0.2295,0.182387,34.476,-424.246027,-424.236389,-424.235445,-424.283576,9
115458,OCC1CCC(O1)C=O,4.1968,71.93,-0.246,-0.0266,0.2195,0.158674,32.583,-460.171749,-460.162641,-460.161696,-460.206814,9
115459,OCC1CCN(C1)C=O,5.2821,77.27,-0.234,0.0319,0.2659,0.171872,33.314,-440.318222,-440.308918,-440.307974,-440.35329,9
115460,OCC1COC(C1)C=O,1.4982,71.11,-0.2482,-0.0345,0.2137,0.158409,32.857,-460.16676,-460.157499,-460.156555,-460.202064,9
115461,OCC1COC(O1)C=O,2.767,65.2,-0.2507,-0.0412,0.2095,0.134593,31.184,-496.092544,-496.083661,-496.082717,-496.127408,9
115462,OCC1OCC(O1)C=O,2.2495,64.69,-0.2536,-0.0352,0.2184,0.134764,30.784,-496.09517,-496.086509,-496.085565,-496.129347,9
115463,CCC1CCC(C=O)=C1,3.5927,89.06,-0.2463,-0.0529,0.1934,0.182309,34.242,-387.129286,-387.119935,-387.118991,-387.164003,9
115464,CCC1CNC(C=O)=N1,2.5079,80.36,-0.2312,-0.068,0.1632,0.159715,32.717,-419.237697,-419.22867,-419.227725,-419.27197,9
115465,CCC1COC(C=O)=N1,3.8024,75.63,-0.2607,-0.0753,0.1854,0.146815,31.746,-439.108761,-439.099709,-439.098764,-439.143608,9
115466,CCC1OCC(C=O)=C1,3.2045,82.35,-0.2468,-0.065,0.1818,0.157999,32.768,-423.049046,-423.039846,-423.038902,-423.08383,9
115467,COC1CCC(C=O)=C1,3.3662,82.22,-0.2499,-0.0595,0.1904,0.15837,32.61,-423.042854,-423.03373,-423.032786,-423.07746,9
115468,COC1OCC(C=O)=C1,2.7358,74.31,-0.263,-0.0712,0.1917,0.13457,30.946,-458.969548,-458.960713,-458.959769,-459.003822,9
115469,OCC1CCC(C=O)=C1,4.1673,81.66,-0.2453,-0.0517,0.1936,0.158936,32.924,-423.050991,-423.04188,-423.040936,-423.085463,9
115470,OCC1CNC(C=O)=N1,2.3864,72.77,-0.2361,-0.0766,0.1595,0.136735,31.136,-455.160264,-455.151644,-455.1507,-455.194134,9
115471,OCC1COC(C=O)=N1,1.8057,68.92,-0.2661,-0.0817,0.1844,0.124163,29.91,-475.034538,-475.026034,-475.02509,-475.068681,9
115472,OCC1OCC(C=O)=C1,1.9775,74.64,-0.2517,-0.0727,0.1791,0.135131,31.052,-458.971031,-458.962321,-458.961376,-459.005233,9
115473,CCC1=CC(CC1)OC,1.1777,90.08,-0.2331,0.0245,0.2576,0.205225,36.618,-388.303013,-388.292933,-388.291989,-388.338837,9
115474,CCC1=CC(CO)CC1,1.2297,89.57,-0.2235,0.0335,0.257,0.20573,36.962,-388.309382,-388.299339,-388.298395,-388.344858,9
115475,CCC1=CC(CO)OC1,3.1782,82.09,-0.2304,0.014,0.2444,0.182048,35.062,-424.233108,-424.223449,-424.222504,-424.268443,9
115476,CCC1=CC(OC)OC1,1.3219,82.7,-0.2459,0.0147,0.2605,0.181394,34.961,-424.232471,-424.222674,-424.22173,-424.267964,9
115477,CCC1=NC(CO)CO1,2.4021,76.93,-0.2453,0.0171,0.2624,0.1714,33.728,-440.310171,-440.300771,-440.299826,-440.345488,9
115478,CCC1CCC(CC)=C1,0.2428,96.87,-0.224,0.0322,0.2562,0.229108,38.282,-352.38785,-352.377567,-352.376623,-352.42353,9
115479,CCC1CCC(CO)=C1,1.5029,89.49,-0.2229,0.0346,0.2575,0.205449,37.079,-388.307399,-388.297305,-388.296361,-388.342851,9
115480,CCC1CCC(OC)=N1,0.7794,84.88,-0.2426,0.0366,0.2792,0.194526,35.461,-404.380889,-404.371183,-404.370239,-404.41579,9
115481,CCC1CNC(OC)=N1,1.4412,80.91,-0.214,0.0602,0.2742,0.183484,34.784,-420.431524,-420.421923,-420.420979,-420.466346,9
115482,CCC1COC(CC)=N1,1.0903,84.36,-0.2387,0.0288,0.2675,0.194185,35.549,-404.386595,-404.376673,-404.375729,-404.422517,9
115483,CCC1COC(CO)=N1,3.0616,76.88,-0.2541,0.0192,0.2733,0.170813,34.098,-440.307861,-440.298302,-440.297357,-440.343084,9
115484,CCC1OCC(CC)=C1,1.7308,89.94,-0.2241,0.0231,0.2472,0.204837,36.805,-388.310217,-388.300063,-388.299119,-388.346095,9
115485,CCC1OCC(CO)=C1,2.3814,82.61,-0.2246,0.0251,0.2497,0.181133,35.595,-424.229268,-424.219309,-424.218364,-424.264841,9
115486,CNC1=NC(CO)CO1,3.4913,75.0,-0.2176,0.0514,0.269,0.160455,33.212,-456.360134,-456.350734,-456.34979,-456.395412,9
115487,COC1=NC(CO)CC1,2.572,77.39,-0.2459,0.0254,0.2713,0.171747,33.659,-440.305061,-440.295832,-440.294888,-440.339544,9
115488,COC1=NC(CO)CN1,3.0017,73.51,-0.2222,0.0492,0.2714,0.160679,33.005,-456.355543,-456.346419,-456.345475,-456.389926,9
115489,COC1CCC(CO)=C1,1.9808,82.84,-0.232,0.0274,0.2594,0.181587,35.403,-424.222719,-424.212845,-424.211901,-424.258141,9
115490,COC1OCC(CO)=C1,0.7065,74.84,-0.2527,0.009,0.2616,0.158077,33.551,-460.152712,-460.143295,-460.142351,-460.187543,9
115491,OCC1CCC(CO)=C1,3.2328,81.39,-0.2279,0.0217,0.2496,0.182348,35.636,-424.228928,-424.219127,-424.218183,-424.264264,9
115492,OCC1CNC(CO)=N1,4.3657,73.36,-0.233,0.0135,0.2465,0.160229,33.642,-456.350245,-456.340994,-456.34005,-456.384839,9
115493,OCC1COC(CO)=N1,2.7236,69.54,-0.2583,0.0078,0.2661,0.147692,32.547,-476.230528,-476.221323,-476.220379,-476.265403,9
115494,OCC1OCC(CO)=C1,4.0968,74.79,-0.2306,0.016,0.2466,0.158275,33.884,-460.152164,-460.142673,-460.141729,-460.18726,9
115495,CCC1CC(CO)CO1,1.7156,82.27,-0.2464,0.077,0.3234,0.205979,36.552,-425.436299,-425.426366,-425.425422,-425.471818,9
115496,CCC1CC(CO1)OC,1.6387,83.26,-0.2413,0.0865,0.3278,0.204931,36.403,-425.429764,-425.419665,-425.418721,-425.465703,9
115497,CCC1CCC(C1)OC,0.9459,89.71,-0.244,0.0854,0.3294,0.229079,37.938,-389.505981,-389.49569,-389.494746,-389.541959,9
115498,CCC1CCC(CC)C1,0.0893,96.45,-0.2938,0.0813,0.375,0.253066,39.592,-353.589705,-353.579112,-353.578168,-353.626027,9
115499,CCC1CCC(CC)O1,1.1614,89.64,-0.2458,0.0843,0.3301,0.228948,38.114,-389.520039,-389.509656,-389.508711,-389.556432,9
115500,CCC1CCC(CO)C1,1.2488,89.12,-0.2614,0.0793,0.3407,0.22961,38.316,-389.511038,-389.500744,-389.4998,-389.547006,9
115501,CCC1CCC(CO)O1,2.7818,82.0,-0.2437,0.0786,0.3222,0.206179,36.334,-425.442809,-425.433035,-425.432091,-425.478224,9
115502,CCC1CCC(OC)O1,0.5794,82.2,-0.2525,0.0882,0.3407,0.205563,36.229,-425.44473,-425.434858,-425.433914,-425.480051,9
115503,CCC1COC(C1)OC,0.7909,82.39,-0.2534,0.0858,0.3392,0.205556,36.218,-425.439241,-425.429243,-425.428299,-425.474722,9
115504,CCC1COC(CC)C1,1.6037,89.77,-0.2367,0.0828,0.3195,0.228896,38.109,-389.514607,-389.504212,-389.503268,-389.550762,9
115505,CCC1COC(CC)O1,1.0642,82.87,-0.2501,0.0911,0.3412,0.204985,36.487,-425.446362,-425.436199,-425.435255,-425.482466,9
115506,CCC1COC(CO)C1,2.9577,81.92,-0.2442,0.0756,0.3198,0.206252,36.284,-425.437661,-425.427837,-425.426893,-425.473202,9
115507,CCC1COC(CO)O1,2.0968,74.72,-0.2505,0.0794,0.3299,0.182223,34.679,-461.367635,-461.358132,-461.357188,-461.402543,9
115508,CCC1OCC(CO)O1,1.751,75.11,-0.2528,0.0885,0.3413,0.182258,34.687,-461.368663,-461.359145,-461.358201,-461.403849,9
115509,COC1CC(CO)CO1,1.3221,74.64,-0.256,0.0779,0.3338,0.182354,34.83,-461.360756,-461.351017,-461.350073,-461.396277,9
115510,COC1CCC(C1)OC,1.6383,83.22,-0.2429,0.0765,0.3194,0.205041,36.413,-425.42073,-425.410609,-425.409665,-425.457735,9
115511,COC1CCC(CO)C1,0.6876,82.42,-0.246,0.0809,0.3268,0.20577,36.586,-425.427246,-425.417282,-425.416338,-425.463185,9
115512,COC1CCC(CO)O1,2.0224,74.62,-0.253,0.079,0.3319,0.182727,34.527,-461.367518,-461.358084,-461.35714,-461.402521,9
115513,COC1COC(C1)OC,1.0954,76.03,-0.2498,0.088,0.3378,0.181697,34.412,-461.353404,-461.343776,-461.342832,-461.388841,9
115514,COC1COC(CO)C1,3.6042,75.11,-0.2402,0.0752,0.3155,0.182322,34.606,-461.352466,-461.34295,-461.342006,-461.387455,9
115515,OCC1CCC(CO)C1,2.4715,81.96,-0.2608,0.0774,0.3382,0.206171,37.007,-425.43208,-425.42202,-425.421075,-425.468368,9
115516,OCC1CCC(CO)O1,2.8236,74.53,-0.2517,0.0684,0.3201,0.18315,34.813,-461.364516,-461.355123,-461.354179,-461.399529,9
115517,OCC1COC(CO)C1,3.671,74.82,-0.2444,0.0675,0.3119,0.18283,34.969,-461.358621,-461.349035,-461.348091,-461.394077,9
115518,OCC1COC(CO)O1,2.8963,67.37,-0.2536,0.069,0.3226,0.159288,32.994,-497.290296,-497.281264,-497.28032,-497.324762,9
115519,CC1(CCC1CO)C#C,1.434,85.02,-0.253,0.0497,0.3027,0.180245,37.841,-387.042912,-387.03283,-387.031886,-387.077665,9
115520,CC1(CCC1CO)C#N,4.3353,79.49,-0.2768,0.0309,0.3078,0.170236,35.622,-403.151806,-403.142132,-403.141187,-403.186275,9
115521,CC1(CNC1CO)C#N,3.4379,76.06,-0.2517,0.0244,0.2762,0.159601,34.387,-419.193302,-419.183923,-419.182979,-419.227711,9
115522,CC1(COC1CO)C#C,2.2152,77.58,-0.2529,0.0379,0.2908,0.15687,35.742,-422.96652,-422.956805,-422.955861,-423.001332,9
115523,CC1(COC1CO)C#N,3.4399,72.38,-0.2691,0.0172,0.2863,0.146596,33.665,-439.07319,-439.063803,-439.062859,-439.107913,9
115524,CC1(NCC1CO)C#N,3.9469,76.08,-0.2485,0.0231,0.2716,0.158693,35.005,-419.191901,-419.182282,-419.181338,-419.226323,9
115525,CC1(OCC1CO)C#C,2.4275,77.63,-0.2509,0.0291,0.2801,0.156126,36.185,-422.964321,-422.954343,-422.953399,-422.999707,9
115526,CC1(OCC1CO)C#N,5.1147,72.27,-0.2749,0.0099,0.2849,0.14587,34.145,-439.070917,-439.061308,-439.060364,-439.105856,9
115527,CCC1CCC1(C)C#C,0.7114,92.21,-0.2499,0.0525,0.3024,0.203718,39.105,-351.123494,-351.113215,-351.112271,-351.158321,9
115528,CCC1CCC1(C)C#N,4.1675,86.64,-0.2944,0.0335,0.3278,0.193713,36.889,-367.232768,-367.222882,-367.221938,-367.267376,9
115529,CCC1CCC1(N)C#N,4.4843,83.32,-0.2545,0.0289,0.2834,0.18248,36.593,-383.273765,-383.263924,-383.26298,-383.308429,9
115530,CCC1CCC1(O)C#C,0.9976,85.43,-0.2536,0.0368,0.2903,0.1799,37.944,-387.049422,-387.039334,-387.03839,-387.084219,9
115531,CCC1CCC1(O)C#N,3.411,80.01,-0.2881,0.0177,0.3058,0.169733,35.791,-403.156461,-403.146774,-403.14583,-403.191017,9
115532,CCC1CNC1(C)C#N,3.2484,83.32,-0.2475,0.0252,0.2727,0.182165,36.262,-383.272367,-383.262544,-383.2616,-383.306926,9
115533,CCC1COC1(C)C#C,1.9927,84.83,-0.2489,0.0284,0.2773,0.179525,37.499,-387.044912,-387.034708,-387.033764,-387.080411,9
115534,CCC1COC1(C)C#N,4.5313,79.41,-0.2737,0.0104,0.2841,0.169253,35.433,-403.151831,-403.141947,-403.141003,-403.187559,9
115535,CCC1NCC1(N)C#N,3.7472,80.2,-0.2469,0.0256,0.2726,0.171423,35.63,-399.315147,-399.305517,-399.304572,-399.349632,9
115536,CCC1NCC1(O)C#N,2.5436,76.9,-0.2428,0.0123,0.2551,0.158311,35.075,-419.194853,-419.185232,-419.184288,-419.229429,9
115537,CCC1OCC1(C)C#C,1.2026,85.15,-0.2484,0.0432,0.2916,0.179891,37.338,-387.046213,-387.036128,-387.035184,-387.081187,9
115538,CCC1OCC1(C)C#N,3.1318,79.84,-0.2659,0.0227,0.2886,0.169667,35.243,-403.15372,-403.143989,-403.143045,-403.188485,9
115539,CCC1OCC1(N)C#N,3.3004,76.51,-0.263,0.0181,0.2812,0.158446,34.928,-419.195045,-419.185343,-419.184399,-419.230088,9
115540,CCC1OCC1(O)C#C,2.1742,78.43,-0.25,0.0223,0.2723,0.155788,36.312,-422.970925,-422.960865,-422.95992,-423.006444,9
115541,CCC1OCC1(O)C#N,2.2768,73.27,-0.2691,0.0023,0.2714,0.145548,34.202,-439.075676,-439.066071,-439.065127,-439.110656,9
115542,CCN1CCC1(C)C#N,3.2897,83.65,-0.2333,0.0272,0.2605,0.181421,36.26,-383.27156,-383.261653,-383.260709,-383.306258,9
115543,CNC1CCC1(O)C#N,4.1647,77.16,-0.2242,0.0161,0.2403,0.158523,35.154,-419.193679,-419.184112,-419.183168,-419.228015,9
115544,CNC1CNC1(C)C#N,3.6656,80.53,-0.2337,0.0245,0.2582,0.170822,35.62,-399.309402,-399.299572,-399.298628,-399.344262,9
115545,CNC1COC1(C)C#N,5.0884,76.68,-0.2411,0.0081,0.2492,0.157909,34.874,-419.188626,-419.178793,-419.177849,-419.22404,9
115546,COC1CCC1(C)C#C,1.4025,85.7,-0.2465,0.0524,0.2989,0.179738,37.503,-387.040523,-387.030422,-387.029478,-387.075337,9
115547,COC1CCC1(C)C#N,4.4888,80.24,-0.2647,0.0331,0.2978,0.169675,35.311,-403.149408,-403.139689,-403.138745,-403.184057,9
115548,COC1CCC1(N)C#N,2.2878,76.73,-0.2608,0.0275,0.2883,0.158715,34.967,-419.194524,-419.184888,-419.183944,-419.229047,9
115549,COC1CCC1(O)C#C,1.7552,78.5,-0.2384,0.0311,0.2695,0.156014,36.26,-422.964182,-422.954378,-422.953434,-422.998661,9
115550,COC1CCC1(O)C#N,2.411,73.31,-0.2619,0.0121,0.2741,0.145741,34.162,-439.070911,-439.061474,-439.06053,-439.105223,9
115551,COC1CNC1(C)C#N,3.3983,77.05,-0.2466,0.0212,0.2678,0.158045,34.712,-419.186748,-419.177087,-419.176143,-419.221368,9
115552,COC1COC1(C)C#C,2.2953,78.54,-0.2523,0.026,0.2783,0.15544,35.904,-422.960303,-422.950296,-422.949352,-422.995666,9
115553,COC1COC1(C)C#N,4.6913,73.19,-0.2764,0.0066,0.283,0.145175,33.86,-439.06658,-439.056927,-439.055982,-439.10172,9
115554,NC1(CCC1CO)C#N,3.9231,75.89,-0.2666,0.026,0.2926,0.159177,35.227,-419.195933,-419.186316,-419.185372,-419.230425,9
115555,NC1(CNC1CO)C#N,2.4068,72.87,-0.246,0.0196,0.2656,0.148561,33.987,-435.236848,-435.227531,-435.226587,-435.271318,9
115556,NC1(COC1CO)C#N,2.9645,69.21,-0.2646,0.01,0.2746,0.135586,33.233,-455.117249,-455.107928,-455.106984,-455.152142,9
115557,OCC1CCC1(O)C#C,1.1519,78.13,-0.2551,0.0337,0.2889,0.156469,36.68,-422.96915,-422.959259,-422.958315,-423.003846,9
115558,OCC1CCC1(O)C#N,3.372,72.76,-0.2718,0.0145,0.2864,0.146216,34.566,-439.075841,-439.066328,-439.065384,-439.110343,9
115559,OCC1NCC1(O)C#C,3.7398,74.3,-0.2363,0.0188,0.2551,0.145802,35.366,-439.01055,-439.000912,-438.999968,-439.045278,9
115560,OCC1NCC1(O)C#N,2.6531,69.14,-0.2521,-0.0013,0.2507,0.135509,33.287,-455.115503,-455.106293,-455.105348,-455.150093,9
115561,OCC1OCC1(O)C#C,2.7677,70.69,-0.251,0.0138,0.2648,0.133132,34.467,-458.892275,-458.882831,-458.881887,-458.926825,9
115562,OCC1OCC1(O)C#N,3.0525,65.8,-0.268,-0.0074,0.2606,0.122522,32.599,-474.995586,-474.986389,-474.985445,-475.030224,9
115563,CC1(CCC1CO)C=O,2.38,79.39,-0.2462,-0.0222,0.224,0.180371,36.487,-424.222567,-424.212544,-424.211599,-424.257771,9
115564,CC1(COC1CO)C=O,1.8193,72.02,-0.2538,-0.0331,0.2206,0.15705,34.387,-460.14592,-460.136303,-460.135359,-460.18092,9
115565,CC1(OCC1CO)C=O,3.0821,71.86,-0.2412,-0.0289,0.2122,0.156125,35.033,-460.145119,-460.135161,-460.134217,-460.180719,9
115566,CCC1CCC1(C)C=O,2.7278,86.5,-0.243,-0.0187,0.2242,0.203614,37.879,-388.302293,-388.291945,-388.291001,-388.337914,9
115567,CCC1CCC1(O)C=O,2.8652,79.17,-0.2492,-0.029,0.2202,0.179534,36.941,-424.22886,-424.218605,-424.217661,-424.264647,9
115568,CCC1COC1(C)C=O,3.7465,79.34,-0.2376,-0.0233,0.2143,0.179574,36.247,-424.222392,-424.212268,-424.211324,-424.257914,9
115569,CCC1OCC1(C)C=O,3.1727,79.58,-0.2518,-0.0278,0.224,0.179877,36.074,-424.223923,-424.213825,-424.212881,-424.259573,9
115570,CCC1OCC1(O)C=O,2.6373,72.32,-0.2588,-0.0393,0.2195,0.15578,35.104,-460.150592,-460.140597,-460.139653,-460.186523,9
115571,COC1CCC1(C)C=O,2.6595,80.07,-0.2419,-0.0197,0.2222,0.179647,36.254,-424.219886,-424.209725,-424.208781,-424.255458,9
115572,COC1CCC1(O)C=O,2.3774,72.67,-0.2444,-0.0308,0.2136,0.156459,34.659,-460.149816,-460.140228,-460.139284,-460.184632,9
115573,COC1CNC1(C)C=O,2.543,76.78,-0.2266,-0.0291,0.1975,0.168488,35.371,-440.260752,-440.250821,-440.249877,-440.295938,9
115574,COC1COC1(C)C=O,1.6968,72.3,-0.2466,-0.0345,0.2121,0.155548,34.739,-460.141827,-460.13181,-460.130866,-460.178313,9
115575,OCC1CCC1(O)C=O,2.7973,72.3,-0.2445,-0.034,0.2105,0.156216,35.603,-460.148491,-460.138512,-460.137568,-460.18399,9
115576,OCC1NCC1(O)C=O,1.6136,68.44,-0.2396,-0.0395,0.2001,0.145946,33.966,-476.191527,-476.182093,-476.181149,-476.226379,9
115577,OCC1OCC1(O)C=O,3.1045,65.54,-0.2554,-0.0488,0.2065,0.132946,33.418,-496.069743,-496.060273,-496.059328,-496.104803,9
115578,CC1(CO)CCC1CO,0.9555,81.61,-0.2603,0.0704,0.3307,0.204049,39.082,-425.405879,-425.395334,-425.394389,-425.44118,9
115579,CC1(CO)COC1CO,2.7073,74.3,-0.2461,0.0598,0.3059,0.180923,36.877,-461.332663,-461.322577,-461.321633,-461.367655,9
115580,CC1(CO)OCC1CO,2.8062,74.35,-0.246,0.0643,0.3103,0.18086,36.859,-461.336646,-461.326579,-461.325635,-461.371796,9
115581,CCC1(C)CCC1CO,1.3788,88.79,-0.2592,0.0762,0.3354,0.227589,40.33,-389.483157,-389.472416,-389.471471,-389.518575,9
115582,CCC1(C)CCC1OC,0.9213,89.48,-0.2422,0.0845,0.3267,0.227073,39.992,-389.481473,-389.47073,-389.469786,-389.516924,9
115583,CCC1(C)COC1CO,2.7647,81.22,-0.2453,0.0628,0.3081,0.204418,38.117,-425.409312,-425.398997,-425.398053,-425.444754,9
115584,CCC1(C)OCC1CO,2.3824,81.68,-0.2389,0.0683,0.3073,0.203643,38.73,-425.411195,-425.400536,-425.399591,-425.447276,9
115585,CCC1(C)OCC1OC,1.9609,82.46,-0.2421,0.0759,0.318,0.203027,38.412,-425.407603,-425.396971,-425.396026,-425.443514,9
115586,CCC1(O)CCC1CO,2.1265,81.8,-0.2507,0.0703,0.3211,0.203825,39.269,-425.413634,-425.403097,-425.402153,-425.448926,9
115587,CCC1(O)CCC1OC,1.2058,82.47,-0.2423,0.0708,0.3131,0.203274,38.951,-425.411195,-425.400632,-425.399688,-425.44662,9
115588,CCC1(O)COC1CO,3.6732,74.5,-0.2477,0.0499,0.2976,0.180247,37.275,-461.337127,-461.326863,-461.325919,-461.372826,9
115589,CCC1CCC1(C)CC,0.1083,95.94,-0.2726,0.0802,0.3528,0.250955,41.595,-353.56398,-353.552995,-353.55205,-353.599748,9
115590,CCC1CCC1(C)CO,1.352,88.93,-0.2609,0.0739,0.3349,0.227544,40.303,-389.486195,-389.475432,-389.474488,-389.521727,9
115591,CCC1CCC1(C)OC,0.9501,89.35,-0.2408,0.0847,0.3255,0.227012,40.067,-389.483558,-389.472839,-389.471895,-389.519008,9
115592,CCC1CCC1(O)CC,1.3148,89.13,-0.2514,0.0674,0.3188,0.227191,40.54,-389.494314,-389.483522,-389.482578,-389.529902,9
115593,CCC1CCC1(O)CO,2.2162,81.83,-0.2461,0.062,0.308,0.204159,38.851,-425.418277,-425.407945,-425.407,-425.453327,9
115594,CCC1COC1(C)CC,1.6967,88.77,-0.2379,0.0805,0.3183,0.226999,40.021,-389.491677,-389.480778,-389.479834,-389.528192,9
115595,CCC1COC1(C)CO,2.605,81.38,-0.2448,0.0724,0.3172,0.204221,38.174,-425.416534,-425.406213,-425.405268,-425.451957,9
115596,CCC1OCC1(C)CC,1.7504,88.98,-0.239,0.0755,0.3145,0.227224,39.83,-389.488128,-389.477312,-389.476368,-389.524235,9
115597,CCC1OCC1(C)CO,2.0372,81.82,-0.2404,0.0677,0.3082,0.203698,38.634,-425.410863,-425.400232,-425.399288,-425.446631,9
115598,CCC1OCC1(C)OC,1.95,82.46,-0.2418,0.0748,0.3166,0.203131,38.374,-425.405433,-425.394877,-425.393932,-425.441069,9
115599,CCC1OCC1(O)CC,2.3981,82.08,-0.2428,0.0565,0.2993,0.20331,38.837,-425.41736,-425.406731,-425.405787,-425.45313,9
115600,CCC1OCC1(O)CO,3.0949,74.99,-0.2427,0.053,0.2956,0.180398,37.071,-461.341805,-461.331666,-461.330721,-461.377025,9
115601,COC1(C)CCC1CO,1.364,81.87,-0.2417,0.0808,0.3225,0.203558,38.802,-425.403752,-425.393259,-425.392315,-425.438953,9
115602,COC1(C)COC1CO,3.5268,74.68,-0.2451,0.0593,0.3044,0.180241,36.652,-461.327942,-461.31785,-461.316906,-461.363102,9
115603,COC1CCC1(C)CO,1.4075,82.19,-0.2432,0.0712,0.3144,0.203617,38.701,-425.404227,-425.393649,-425.392705,-425.439843,9
115604,COC1CCC1(C)OC,1.1643,82.88,-0.2371,0.0868,0.3239,0.202886,38.545,-425.400661,-425.390063,-425.389119,-425.436241,9
115605,COC1CCC1(O)CO,2.3217,75.77,-0.239,0.0609,0.2999,0.180134,37.252,-461.330029,-461.319847,-461.318903,-461.365204,9
115606,COC1COC1(C)CO,3.1454,75.22,-0.249,0.0658,0.3148,0.18004,36.653,-461.331712,-461.321549,-461.320605,-461.367056,9
115607,OCC1CCC1(O)CO,1.6606,74.58,-0.2465,0.0599,0.3064,0.180822,37.562,-461.339086,-461.328974,-461.328029,-461.373987,9
115608,OCC1OCC1(O)CO,4.0915,67.48,-0.2461,0.046,0.2921,0.157572,35.339,-497.263505,-497.253842,-497.252898,-497.298244,9
115609,CC1CC11CCC1CO,1.3574,86.2,-0.2536,0.0772,0.3308,0.204757,37.255,-388.264015,-388.254032,-388.253088,-388.299218,9
115610,CC1CC11COC1CO,2.7883,78.8,-0.2431,0.0599,0.303,0.181535,35.096,-424.189013,-424.179549,-424.178605,-424.223579,9
115611,CC1CC11OCC1CO,2.1904,79.2,-0.2222,0.0676,0.2899,0.180772,35.675,-424.186616,-424.17682,-424.175875,-424.221865,9
115612,CC1NC11CCC1CO,1.9871,82.62,-0.2312,0.0578,0.289,0.193891,36.298,-404.312472,-404.302837,-404.301893,-404.346916,9
115613,CC1NC11COC1CO,1.9389,75.47,-0.2446,0.0517,0.2963,0.17013,34.335,-440.233462,-440.224138,-440.223194,-440.267912,9
115614,CC1OC11CCC1CO,2.363,79.24,-0.2554,0.0728,0.3282,0.180678,35.753,-424.196313,-424.18662,-424.185675,-424.231073,9
115615,CC1OC11COC1CO,2.6981,71.78,-0.2542,0.0561,0.3104,0.157264,33.688,-460.117983,-460.108722,-460.107778,-460.152435,9
115616,CCC1CCC11CC1C,0.1015,93.5,-0.2503,0.0838,0.3341,0.228261,38.504,-352.343868,-352.333718,-352.332774,-352.379016,9
115617,CCC1CCC11CC1O,1.2243,86.36,-0.2469,0.0787,0.3256,0.204565,37.314,-388.265763,-388.255858,-388.254914,-388.301062,9
115618,CCC1CCC11OC1C,1.6528,86.18,-0.2522,0.0775,0.3297,0.204065,37.044,-388.2759,-388.265971,-388.265027,-388.310925,9
115619,CCC1COC11CC1C,1.7271,86.14,-0.2196,0.0746,0.2942,0.204282,36.951,-388.266058,-388.256127,-388.255183,-388.301138,9
115620,CCC1COC11CC1O,1.5757,79.1,-0.2236,0.0658,0.2894,0.180738,35.694,-424.187198,-424.177596,-424.176652,-424.22197,9
115621,CCC1OCC11CC1C,1.7575,86.37,-0.2375,0.0776,0.3151,0.204477,36.78,-388.267164,-388.257281,-388.256337,-388.302072,9
115622,CCC1OCC11CC1O,2.8781,79.34,-0.2378,0.0715,0.3094,0.180873,35.537,-424.188521,-424.178939,-424.177995,-424.223183,9
115623,CCC1OCC11CN1C,1.796,83.2,-0.2331,0.076,0.3091,0.19278,35.811,-404.300922,-404.291264,-404.29032,-404.3355,9
115624,CCC1OCC11NC1C,1.8335,83.01,-0.2388,0.0651,0.3038,0.193038,36.008,-404.312077,-404.302305,-404.30136,-404.346974,9
115625,CCC1OCC11OC1C,1.8199,79.27,-0.2493,0.0762,0.3255,0.180223,35.342,-424.197246,-424.187554,-424.18661,-424.232097,9
115626,CN1CC11CCC1CO,1.2227,83.02,-0.2245,0.0785,0.303,0.193059,36.282,-404.299637,-404.28985,-404.288906,-404.334566,9
115627,CN1CC11COC1CO,3.2261,75.7,-0.2363,0.0579,0.2942,0.169876,34.096,-440.222774,-440.21354,-440.212596,-440.257044,9
115628,COC1CCC11CC1C,1.0201,87.28,-0.2406,0.0818,0.3224,0.204546,36.775,-388.261816,-388.251986,-388.251041,-388.296527,9
115629,COC1CCC11CC1O,2.1239,79.78,-0.2264,0.0717,0.2981,0.181013,35.546,-424.182013,-424.172463,-424.171519,-424.216556,9
115630,COC1CCC11CN1C,1.7571,84.0,-0.2231,0.0743,0.2974,0.192894,35.807,-404.296334,-404.286707,-404.285763,-404.33077,9
115631,COC1CCC11NC1C,2.0777,83.94,-0.2307,0.0765,0.3071,0.192938,36.04,-404.302289,-404.292548,-404.291604,-404.33709,9
115632,COC1CCC11OC1C,2.4895,80.2,-0.2479,0.0676,0.3155,0.180133,35.38,-424.187884,-424.178223,-424.177279,-424.222608,9
115633,COC1COC11CC1C,2.0549,79.95,-0.2245,0.0692,0.2937,0.180273,35.339,-424.180497,-424.170787,-424.169843,-424.215461,9
115634,COC1COC11CC1O,1.414,72.92,-0.2282,0.063,0.2912,0.156638,34.128,-460.101176,-460.091767,-460.090823,-460.135819,9
115635,OCC1CCC11CC1O,2.1999,79.02,-0.2505,0.0708,0.3214,0.181443,35.9,-424.187015,-424.177454,-424.17651,-424.221692,9
115636,OCC1COC11CC1O,2.5829,72.02,-0.2253,0.0629,0.2882,0.157324,34.41,-460.107246,-460.09787,-460.096925,-460.141807,9
115637,OCC1OCC11CC1O,0.8456,71.3,-0.2351,0.0432,0.2783,0.158351,33.64,-460.108787,-460.099878,-460.098934,-460.142322,9
115638,CCC1CCC11CCC1,0.0921,92.93,-0.264,0.0866,0.3505,0.229376,36.883,-352.344293,-352.334737,-352.333793,-352.378762,9
115639,CCC1CCC11CCO1,1.5144,85.71,-0.2341,0.0754,0.3095,0.20574,35.193,-388.272675,-388.263334,-388.262389,-388.307235,9
115640,CCC1CCC11COC1,1.959,85.32,-0.2405,0.0693,0.3098,0.205753,34.999,-388.262524,-388.253142,-388.252197,-388.297369,9
115641,CCC1COC11CCC1,1.6855,85.44,-0.2357,0.0753,0.311,0.205717,35.166,-388.272008,-388.262705,-388.261761,-388.306635,9
115642,CCC1COC11COC1,2.6376,78.08,-0.2471,0.0678,0.3149,0.181808,33.433,-424.188701,-424.17954,-424.178596,-424.223464,9
115643,CCC1OCC11CCC1,1.7449,85.75,-0.2395,0.0743,0.3138,0.205619,35.129,-388.268288,-388.258917,-388.257973,-388.302947,9
115644,CCC1OCC11CCO1,2.3404,78.68,-0.2453,0.0678,0.313,0.181772,33.548,-424.194498,-424.185335,-424.184391,-424.229105,9
115645,CCC1OCC11COC1,0.37,78.32,-0.2498,0.0581,0.3079,0.181813,33.324,-424.186085,-424.176904,-424.17596,-424.220868,9
115646,COC1CCC11CCC1,1.0112,86.41,-0.2436,0.0859,0.3295,0.205587,35.214,-388.262151,-388.252858,-388.251913,-388.296405,9
115647,COC1CCC11CCO1,1.4778,79.26,-0.237,0.0708,0.3078,0.18189,33.55,-424.190054,-424.180961,-424.180017,-424.224379,9
115648,COC1CCC11COC1,2.918,78.99,-0.2385,0.0709,0.3095,0.181828,33.388,-424.180097,-424.170937,-424.169993,-424.214717,9
115649,COC1CNC11COC1,3.0308,75.58,-0.2251,0.0669,0.292,0.170357,32.804,-440.219822,-440.210805,-440.209861,-440.254174,9
115650,COC1COC11CCC1,1.9981,79.2,-0.2397,0.0706,0.3103,0.181735,33.565,-424.18754,-424.178464,-424.17752,-424.221919,9
115651,COC1COC11COC1,3.3651,71.87,-0.246,0.0633,0.3093,0.157793,31.841,-460.103299,-460.094367,-460.093423,-460.137835,9
115652,OCC1CCC11CCC1,1.3169,85.73,-0.2599,0.0761,0.336,0.206019,35.574,-388.264057,-388.254736,-388.253792,-388.298349,9
115653,OCC1CCC11CCO1,2.5303,78.61,-0.2378,0.0723,0.31,0.182257,33.927,-424.192082,-424.182936,-424.181992,-424.226602,9
115654,OCC1CCC11COC1,1.3703,78.22,-0.2431,0.0692,0.3123,0.182148,33.781,-424.182329,-424.173118,-424.172173,-424.217167,9
115655,OCC1COC11CCC1,2.1536,78.36,-0.2368,0.0668,0.3036,0.182292,33.89,-424.192057,-424.182988,-424.182044,-424.226463,9
115656,OCC1COC11COC1,2.4633,71.05,-0.2496,0.0597,0.3092,0.158342,32.155,-460.108594,-460.099646,-460.098701,-460.143204,9
115657,OCC1OCC11CCC1,2.7891,78.07,-0.2453,0.0585,0.3038,0.182825,33.379,-424.189887,-424.181003,-424.180059,-424.224021,9
115658,OCC1OCC11CCO1,3.1082,71.07,-0.2477,0.0539,0.3016,0.158803,31.893,-460.115277,-460.106538,-460.105594,-460.149552,9
115659,OCC1OCC11COC1,1.4527,70.79,-0.2536,0.0463,0.2999,0.158968,31.592,-460.107144,-460.098444,-460.0975,-460.141404,9
115660,CC#CC1CCC1CO,1.4853,88.23,-0.2386,0.0536,0.2922,0.180973,36.789,-387.052599,-387.042118,-387.041174,-387.089888,9
115661,CC#CC1COC1CO,2.8124,80.38,-0.2439,0.0407,0.2846,0.157687,34.614,-422.97732,-422.967273,-422.966329,-423.014868,9
115662,CC#CC1OCC1CO,2.6507,80.92,-0.2418,0.0277,0.2695,0.157097,34.997,-422.971366,-422.961073,-422.960129,-423.008775,9
115663,CCC1CCC1C#CC,0.1779,95.59,-0.2362,0.0558,0.292,0.204385,38.037,-351.131928,-351.121212,-351.120268,-351.170628,9
115664,CCC1COC1C#CC,1.975,88.08,-0.2405,0.0298,0.2703,0.180442,36.288,-387.051118,-387.040552,-387.039608,-387.089216,9
115665,CCC1OCC1C#CC,1.882,87.94,-0.2436,0.0461,0.2896,0.18049,36.34,-387.055668,-387.045103,-387.044159,-387.093983,9
115666,COC1CCC1C#CC,0.991,88.66,-0.2319,0.0575,0.2894,0.180425,36.36,-387.046227,-387.035747,-387.034803,-387.083709,9
115667,COC1COC1C#CC,2.001,81.61,-0.2405,0.0297,0.2702,0.156436,34.65,-422.963331,-422.953021,-422.952076,-423.001033,9
115668,CC(=O)C1CCC1CO,2.5663,78.78,-0.2432,-0.0161,0.2271,0.180758,36.201,-424.23126,-424.221167,-424.220223,-424.267121,9
115669,CC(=O)C1COC1CO,3.276,71.62,-0.2521,-0.0284,0.2237,0.157417,34.033,-460.154836,-460.14518,-460.144236,-460.19056,9
115670,CC(=O)C1OCC1CO,2.5915,71.36,-0.2396,-0.0214,0.2182,0.156567,34.584,-460.151231,-460.141284,-460.14034,-460.187505,9
115671,CC(=O)N1CCC1CO,5.2694,77.25,-0.2412,0.0174,0.2585,0.170458,34.18,-440.309437,-440.299855,-440.298911,-440.344677,9
115672,CCC1CCC1C(C)=O,2.5549,86.1,-0.2376,-0.0104,0.2272,0.204024,37.508,-388.310529,-388.300152,-388.299208,-388.346697,9
115673,CCC1CCC1C(N)=O,3.3693,82.48,-0.2411,0.0291,0.2702,0.193689,37.213,-404.382652,-404.372283,-404.371339,-404.419002,9
115674,CCC1CCN1C(C)=O,3.6374,84.26,-0.2336,0.0306,0.2642,0.192985,36.512,-404.380052,-404.36976,-404.368816,-404.416175,9
115675,CCC1CCN1C(N)=O,3.9255,80.4,-0.2318,0.0561,0.2879,0.182572,36.208,-420.442473,-420.432502,-420.431558,-420.477793,9
115676,CCC1C[NH2+]C1C([O-])=O,4.9871,74.62,-0.2462,0.0163,0.2624,0.171668,33.438,-440.307795,-440.298646,-440.297701,-440.342418,9
115677,CCC1COC1C(C)=O,3.6024,78.65,-0.2341,-0.0189,0.2152,0.180205,35.749,-424.227706,-424.217565,-424.216621,-424.263774,9
115678,CCC1COC1C(N)=O,2.6476,74.69,-0.2347,0.028,0.2628,0.170526,35.008,-440.30781,-440.298133,-440.297189,-440.343113,9
115679,CCC1[NH2+]CC1C([O-])=O,5.4199,75.32,-0.2551,0.0178,0.2728,0.172085,33.217,-440.305164,-440.296266,-440.295322,-440.33908,9
115680,CCC1OCC1C(C)=O,3.1254,79.1,-0.2468,-0.022,0.2248,0.180341,35.708,-424.233514,-424.223402,-424.222458,-424.269738,9
115681,CCC1OCC1C(N)=O,4.3162,75.55,-0.2436,0.0175,0.2612,0.17007,35.393,-440.305952,-440.29591,-440.294966,-440.342071,9
115682,CC[NH+]1CCC1C([O-])=O,5.0007,75.75,-0.2433,0.0146,0.2578,0.171,33.457,-440.305984,-440.296819,-440.295875,-440.34046,9
115683,C[NH2+]C1CCC1C([O-])=O,5.627,75.84,-0.2487,0.0234,0.2721,0.171665,33.411,-440.304075,-440.29495,-440.294006,-440.339327,9
115684,CNC1C[NH2+]C1C([O-])=O,5.5087,72.06,-0.2289,0.0131,0.2419,0.160382,32.821,-456.34284,-456.333851,-456.332907,-456.377086,9
115685,C[NH2+]C1COC1C([O-])=O,6.5283,68.85,-0.2475,0.014,0.2615,0.147531,31.934,-476.217246,-476.208277,-476.207332,-476.252057,9
115686,COC1CCC1C(C)=O,3.0261,79.64,-0.2374,-0.0055,0.2319,0.180334,35.738,-424.229271,-424.219292,-424.218347,-424.26471,9
115687,COC1CCC1C(N)=O,3.5011,75.69,-0.2339,0.0361,0.27,0.170985,34.636,-440.299816,-440.290401,-440.289456,-440.334859,9
115688,COC1CNC1C(C)=O,3.6632,76.2,-0.2226,-0.007,0.2155,0.168847,35.105,-440.264732,-440.254797,-440.253853,-440.300265,9
115689,COC1CNC1C(N)=O,2.8718,72.24,-0.2262,0.032,0.2582,0.159462,34.148,-456.342564,-456.333178,-456.332234,-456.377302,9
115690,COC1C[NH2+]C1C([O-])=O,4.921,68.15,-0.2472,0.0139,0.2611,0.147715,31.84,-476.223103,-476.214262,-476.213318,-476.257478,9
115691,COC1COC1C(C)=O,4.2854,72.43,-0.2337,-0.0114,0.2223,0.156098,34.17,-460.143642,-460.13375,-460.132806,-460.179417,9
115692,COC1COC1C(N)=O,5.622,69.07,-0.2355,0.0263,0.2618,0.146578,33.117,-476.213709,-476.204372,-476.203428,-476.248993,9
115693,NC(=O)C1CCC1CO,3.1659,75.16,-0.2457,0.0238,0.2695,0.170516,35.878,-440.303524,-440.293506,-440.292562,-440.339432,9
115694,NC(=O)C1COC1CO,4.4495,68.06,-0.2474,0.0114,0.2588,0.14719,33.721,-476.227407,-476.217851,-476.216907,-476.263031,9
115695,NC(=O)C1OCC1CO,3.5833,67.51,-0.2403,0.0234,0.2637,0.14709,33.787,-476.227192,-476.21772,-476.216776,-476.262391,9
115696,NC(=O)N1CCC1CO,5.5089,73.38,-0.2353,0.0444,0.2797,0.160383,33.531,-456.371747,-456.362652,-456.361708,-456.405971,9
115697,[NH3+]CC1CCC1C([O-])=O,15.5117,80.26,-0.1573,-0.0347,0.1225,0.171539,34.245,-440.227148,-440.217821,-440.216877,-440.262104,9
115698,[NH3+]CC1COC1C([O-])=O,16.6056,74.29,-0.1594,-0.0414,0.1181,0.147325,32.777,-476.140628,-476.131441,-476.130497,-476.175809,9
115699,NCC1[NH2+]CC1C([O-])=O,5.2243,71.84,-0.2482,0.019,0.2673,0.161442,32.612,-456.346291,-456.337519,-456.336574,-456.38006,9
115700,[NH3+]CC1OCC1C([O-])=O,5.2069,67.69,-0.245,0.0189,0.264,0.149188,30.979,-476.233922,-476.225561,-476.224617,-476.26734,9
115701,OCC1C[NH2+]C1C([O-])=O,3.832,67.51,-0.2486,0.0144,0.263,0.148268,32.137,-476.228234,-476.21931,-476.218365,-476.262678,9
115702,OCC1[NH2+]CC1C([O-])=O,4.324,68.18,-0.2576,0.0156,0.2732,0.148627,31.918,-476.224939,-476.216241,-476.215296,-476.25873,9
115703,CC(C)C1CCC1CO,1.3734,88.66,-0.2598,0.0759,0.3357,0.228143,39.754,-389.476994,-389.46637,-389.465426,-389.512553,9
115704,CC(C)C1COC1CO,2.7505,81.31,-0.2442,0.0625,0.3067,0.204909,37.559,-425.402478,-425.392165,-425.39122,-425.439451,9
115705,CC(C)C1OCC1CO,2.3278,81.73,-0.2402,0.0668,0.307,0.204264,38.053,-425.402746,-425.392157,-425.391212,-425.439163,9
115706,CC(O)C1CCC1CO,1.1123,81.78,-0.2519,0.0678,0.3197,0.204406,38.7,-425.409362,-425.398906,-425.397962,-425.444781,9
115707,CC(O)C1COC1CO,3.6539,74.46,-0.2449,0.0561,0.3011,0.181149,36.524,-461.334561,-461.324499,-461.323555,-461.370085,9
115708,CC(O)C1OCC1CO,1.2691,74.77,-0.2404,0.0653,0.3056,0.180665,36.93,-461.333066,-461.322763,-461.321819,-461.368973,9
115709,CCC1CCC1C(C)C,0.0565,96.15,-0.2767,0.0794,0.356,0.251486,41.063,-353.561726,-353.55092,-353.549976,-353.597196,9
115710,CCC1CCC1C(C)O,1.3806,88.79,-0.257,0.0656,0.3226,0.227929,39.869,-389.488233,-389.477654,-389.47671,-389.523529,9
115711,CCC1COC1C(C)C,1.6928,89.23,-0.239,0.0791,0.3181,0.227558,39.422,-389.486622,-389.475898,-389.474954,-389.522489,9
115712,CCC1COC1C(C)O,1.6255,81.58,-0.2495,0.07,0.3195,0.20465,37.617,-425.415978,-425.405794,-425.40485,-425.451319,9
115713,CCC1OCC1C(C)C,1.7701,88.94,-0.2394,0.0743,0.3137,0.227592,39.424,-389.486188,-389.475495,-389.474551,-389.521981,9
115714,CCC1OCC1C(C)O,2.2494,82.05,-0.24,0.0611,0.3011,0.203995,38.173,-425.4117,-425.401211,-425.400266,-425.447598,9
115715,CN(C)C1COC1CO,3.1056,78.83,-0.2135,0.064,0.2775,0.193137,36.731,-441.433355,-441.423129,-441.422185,-441.469551,9
115716,COC1CCC1C(C)C,1.0482,89.8,-0.244,0.078,0.3221,0.227346,39.493,-389.48023,-389.46956,-389.468615,-389.515893,9
115717,COC1CCC1C(C)O,2.3791,82.33,-0.2485,0.0717,0.3202,0.204953,37.428,-425.410452,-425.400446,-425.399501,-425.445219,9
115718,COC1COC1C(C)C,2.2082,82.79,-0.2444,0.0714,0.3158,0.203682,37.73,-425.403494,-425.393034,-425.39209,-425.43923,9
115719,COC1COC1C(C)O,2.4203,75.24,-0.2473,0.0615,0.3088,0.180604,36.012,-461.328194,-461.318238,-461.317294,-461.363428,9
115720,CCC1CCC1C1CC1,0.0813,93.35,-0.2598,0.0848,0.3447,0.229376,37.329,-352.338436,-352.328651,-352.327706,-352.373434,9
115721,CCC1CCC1C1CO1,1.6264,85.49,-0.2627,0.0825,0.3453,0.205701,35.416,-388.261582,-388.252143,-388.251199,-388.296154,9
115722,CCC1CCC1N1CC1,1.0172,90.43,-0.2288,0.0796,0.3085,0.217536,36.311,-368.374537,-368.364942,-368.363998,-368.409304,9
115723,CCC1COC1C1CC1,1.7582,86.34,-0.2384,0.0809,0.3193,0.205619,35.558,-388.262729,-388.253101,-388.252157,-388.298112,9
115724,CCC1COC1C1CN1,2.0299,81.62,-0.2402,0.0718,0.312,0.194928,34.312,-404.304439,-404.295108,-404.294164,-404.339205,9
115725,CCC1COC1C1CO1,1.6616,78.25,-0.2453,0.0709,0.3162,0.182088,33.562,-424.185058,-424.175913,-424.174969,-424.21942,9
115726,CCC1OCC1C1CC1,1.7909,86.06,-0.2391,0.0869,0.326,0.205588,35.599,-388.263069,-388.253402,-388.252458,-388.298686,9
115727,CCC1OCC1C1CO1,2.7536,78.46,-0.2426,0.0781,0.3207,0.181819,33.717,-424.185202,-424.175919,-424.174974,-424.220029,9
115728,CCC1OCC1N1CC1,2.5029,83.33,-0.2382,0.0787,0.3169,0.193582,34.61,-404.298187,-404.288676,-404.287732,-404.333727,9
115729,COC1CCC1C1CC1,1.0393,86.76,-0.2422,0.0805,0.3226,0.205309,35.723,-388.255182,-388.245546,-388.244602,-388.290385,9
115730,COC1CCC1C1CO1,1.7352,79.02,-0.2471,0.0774,0.3245,0.18175,33.751,-424.178597,-424.169403,-424.168459,-424.213088,9
115731,COC1CCC1N1CC1,1.5844,84.28,-0.2253,0.0743,0.2996,0.193324,34.706,-404.286944,-404.277521,-404.276576,-404.32187,9
115732,COC1COC1C1CC1,2.0874,80.14,-0.2441,0.0737,0.3178,0.18154,33.949,-424.177738,-424.168326,-424.167382,-424.213023,9
115733,COC1COC1C1CN1,2.9557,75.57,-0.2355,0.0655,0.301,0.170591,32.753,-440.218072,-440.208904,-440.20796,-440.253074,9
115734,COC1COC1C1CO1,1.9825,71.93,-0.2458,0.0648,0.3106,0.157826,32.002,-460.098613,-460.089647,-460.088702,-460.132981,9
115735,OCC1CCC1C1CC1,1.3745,86.15,-0.2581,0.0777,0.3359,0.205978,36.053,-388.258935,-388.249368,-388.248424,-388.293774,9
115736,OCC1CCC1C1CO1,2.7024,78.01,-0.2553,0.0708,0.3261,0.18234,34.165,-424.182752,-424.173548,-424.172604,-424.217122,9
115737,OCC1CCC1N1CC1,1.2879,83.18,-0.2316,0.0771,0.3088,0.194111,35.055,-404.295704,-404.286311,-404.285367,-404.330357,9
115738,OCC1COC1C1CC1,2.265,79.21,-0.2395,0.0707,0.3102,0.182217,34.274,-424.182891,-424.173493,-424.172548,-424.218064,9
115739,OCC1COC1C1CN1,1.3692,74.55,-0.2432,0.0666,0.3098,0.171527,33.033,-440.22492,-440.215817,-440.214873,-440.259462,9
115740,OCC1COC1C1CO1,1.8172,71.21,-0.2475,0.0673,0.3148,0.158568,32.326,-460.105316,-460.096307,-460.095363,-460.139858,9
115741,OCC1OCC1C1CC1,2.7826,78.48,-0.2447,0.0711,0.3158,0.182743,33.886,-424.184932,-424.175763,-424.174819,-424.219808,9
115742,OCC1OCC1C1CO1,3.7891,70.9,-0.2465,0.0633,0.3099,0.158988,32.018,-460.106768,-460.097958,-460.097014,-460.141066,9
115743,OCC1OCC1N1CC1,3.4946,75.69,-0.2391,0.0654,0.3044,0.170818,32.898,-440.219997,-440.211012,-440.210068,-440.254629,9
115744,CCC1CCC1CC#C,0.8384,92.03,-0.2561,0.058,0.3141,0.204466,37.883,-351.118506,-351.108374,-351.10743,-351.153847,9
115745,CCC1CCC1CC#N,4.2808,86.76,-0.3001,0.0379,0.338,0.194315,35.738,-367.227658,-367.217906,-367.216962,-367.262841,9
115746,CCC1CCN1CC#N,4.5187,84.31,-0.2367,0.0239,0.2606,0.182312,34.861,-383.264802,-383.255175,-383.25423,-383.300085,9
115747,CCC1COC1CC#C,2.3807,85.13,-0.2424,0.0538,0.2963,0.180401,36.229,-387.0407,-387.030603,-387.029659,-387.077093,9
115748,CCC1COC1CC#N,5.7435,79.86,-0.2617,0.0328,0.2944,0.170291,34.082,-403.148912,-403.139227,-403.138283,-403.184863,9
115749,CCC1OCC1CC#C,1.3181,84.96,-0.2439,0.0499,0.2938,0.180669,36.125,-387.042504,-387.032514,-387.031569,-387.07823,9
115750,CCC1OCC1CC#N,3.4355,79.86,-0.258,0.029,0.287,0.170454,34.015,-403.150503,-403.140898,-403.139953,-403.186003,9
115751,CCN1CCC1CC#N,4.0746,84.06,-0.2256,0.0338,0.2594,0.182368,34.89,-383.270402,-383.26076,-383.259816,-383.305624,9
115752,COC1CCC1CC#C,1.7083,85.34,-0.2483,0.0592,0.3075,0.180494,36.255,-387.03692,-387.02699,-387.026046,-387.072292,9
115753,COC1CCC1CC#N,4.9891,80.11,-0.262,0.0395,0.3015,0.170309,34.136,-403.146353,-403.13679,-403.135846,-403.181596,9
115754,COC1CNC1CC#N,5.4684,77.24,-0.2366,0.0406,0.2772,0.158966,33.383,-419.185635,-419.176173,-419.175229,-419.220856,9
115755,COC1COC1CC#C,2.907,78.58,-0.2455,0.0539,0.2994,0.156476,34.579,-422.956769,-422.946965,-422.946021,-422.992535,9
115756,COC1COC1CC#N,6.3642,73.38,-0.2671,0.0338,0.3009,0.146294,32.46,-439.065352,-439.055926,-439.054982,-439.10096,9
115757,OCC1CCC1CC#C,1.1542,84.66,-0.2567,0.0544,0.3111,0.181011,36.629,-387.038574,-387.028657,-387.027713,-387.073783,9
115758,OCC1CCC1CC#N,3.9055,79.53,-0.2768,0.0341,0.3109,0.170832,34.489,-403.147473,-403.137936,-403.136991,-403.182523,9
115759,OCC1CCN1CC#N,4.6767,76.36,-0.2497,0.0146,0.2643,0.159472,33.057,-419.189804,-419.180713,-419.179769,-419.224308,9
115760,OCC1COC1CC#C,2.4751,77.96,-0.244,0.0488,0.2929,0.157058,34.919,-422.960444,-422.950635,-422.949691,-422.996111,9
115761,OCC1COC1CC#N,5.4955,72.8,-0.2626,0.028,0.2906,0.146845,32.797,-439.068349,-439.058904,-439.05796,-439.103952,9
115762,OCC1OCC1CC#C,2.0884,77.03,-0.2505,0.0416,0.2921,0.157729,34.446,-422.963756,-422.954189,-422.953244,-422.999218,9
115763,OCC1OCC1CC#N,1.5539,72.05,-0.2628,0.0205,0.2833,0.147443,32.38,-439.071047,-439.061836,-439.060892,-439.106383,9
115764,CCC1CCC1CC=O,2.8185,86.97,-0.2463,-0.0187,0.2276,0.204371,36.626,-388.296386,-388.286232,-388.285288,-388.33263,9
115765,CCC1CCC1NC=O,3.6644,84.64,-0.2466,0.0309,0.2776,0.194322,35.821,-404.372588,-404.362757,-404.361813,-404.408307,9
115766,CCC1CCC1OC=O,3.8835,80.93,-0.2762,0.01,0.2862,0.181328,34.778,-424.24572,-424.23603,-424.235086,-424.281329,9
115767,CCC1COC1CC=O,3.8183,79.92,-0.2444,-0.0207,0.2237,0.18039,35.036,-424.219262,-424.209126,-424.208182,-424.256549,9
115768,CCC1OCC1CC=O,1.3038,80.12,-0.2492,-0.0268,0.2224,0.18039,35.014,-424.21903,-424.208944,-424.208,-424.255892,9
115769,CCC1OCC1NC=O,2.8399,77.41,-0.253,0.0208,0.2738,0.170263,34.197,-440.295175,-440.285438,-440.284494,-440.331398,9
115770,CCC1OCC1OC=N,3.0033,78.32,-0.2548,0.0165,0.2713,0.169464,34.131,-440.263563,-440.253764,-440.25282,-440.300191,9
115771,CCC1OCC1OC=O,2.6769,73.83,-0.2612,-0.0012,0.26,0.157305,33.111,-460.166707,-460.157154,-460.15621,-460.202634,9
115772,COC1CCC1CC=O,3.4224,80.44,-0.2449,-0.0166,0.2283,0.180346,35.025,-424.21459,-424.204608,-424.203664,-424.25104,9
115773,COC1CCC1NC=O,4.2486,78.4,-0.2442,0.0346,0.2788,0.170439,34.097,-440.290697,-440.281146,-440.280202,-440.326094,9
115774,COC1CCC1OC=N,4.0842,78.49,-0.249,0.0326,0.2815,0.16967,34.13,-440.255846,-440.246265,-440.245321,-440.291034,9
115775,COC1CCC1OC=O,4.9235,73.61,-0.2635,0.0155,0.279,0.157418,33.156,-460.159629,-460.150219,-460.149275,-460.194652,9
115776,COC1COC1CC=O,4.6747,73.55,-0.2423,-0.0182,0.2241,0.156458,33.381,-460.134935,-460.125111,-460.124166,-460.171507,9
115777,OCC1CCC1CC=O,2.0317,79.79,-0.2485,-0.0208,0.2277,0.180877,35.391,-424.216521,-424.206592,-424.205648,-424.252546,9
115778,OCC1CCC1NC=O,4.1113,77.4,-0.25,0.0285,0.2785,0.170807,34.566,-440.292258,-440.28262,-440.281676,-440.327925,9
115779,OCC1CCC1OC=N,1.9298,78.37,-0.2574,0.0246,0.282,0.170084,34.514,-440.262584,-440.252888,-440.251944,-440.298729,9
115780,OCC1CCC1OC=O,2.6514,73.76,-0.271,0.0075,0.2785,0.157885,33.514,-460.166213,-460.156732,-460.155788,-460.201692,9
115781,OCC1CCN1CC=O,3.0518,76.76,-0.2427,-0.0321,0.2106,0.169545,33.933,-440.262202,-440.252751,-440.251807,-440.29754,9
115782,OCC1COC1CC=O,3.4788,72.8,-0.2475,-0.0235,0.2239,0.15702,33.741,-460.138962,-460.1291,-460.128155,-460.175594,9
115783,OCC1OCC1CC=O,1.915,72.26,-0.2555,-0.0336,0.2218,0.1576,33.259,-460.140781,-460.131226,-460.130282,-460.176913,9
115784,OCC1OCC1NC=O,2.9215,69.97,-0.2567,0.015,0.2717,0.147452,32.437,-476.215842,-476.206644,-476.2057,-476.251268,9
115785,OCC1OCC1OC=N,3.7205,71.0,-0.2552,0.0125,0.2677,0.146542,32.467,-476.184418,-476.175102,-476.174157,-476.22042,9
115786,OCC1OCC1OC=O,3.2634,66.46,-0.2623,-0.0067,0.2556,0.13438,31.45,-496.087262,-496.078186,-496.077241,-496.122562,9
115787,CC12CC1C(CO)CC2,1.1582,85.51,-0.2537,0.0804,0.3342,0.206518,36.127,-388.296207,-388.286932,-388.285988,-388.329867,9
115788,CC12CC1C(CO)CO2,2.396,78.28,-0.2238,0.0738,0.2977,0.182277,34.74,-424.214619,-424.205533,-424.204589,-424.248214,9
115789,CC12CC1C(CO)OC2,2.8136,78.47,-0.246,0.0861,0.3321,0.182955,34.209,-424.221977,-424.21311,-424.212166,-424.255281,9
115790,CC12CCC(CO)C1N2,1.0715,81.86,-0.2379,0.0756,0.3135,0.19527,35.24,-404.34098,-404.33185,-404.330906,-404.374559,9
115791,CC12CCC(CO)C1O2,0.9389,78.32,-0.252,0.0784,0.3304,0.182291,34.687,-424.22761,-424.218483,-424.217539,-424.261307,9
115792,CC12CN1C(CO)CC2,1.0195,81.45,-0.2297,0.0777,0.3073,0.195172,35.094,-404.337398,-404.328426,-404.327482,-404.370653,9
115793,CC12COC(CO)C1N2,2.0671,74.84,-0.2491,0.084,0.3331,0.171658,33.323,-440.266014,-440.257279,-440.256334,-440.299265,9
115794,CC12COC(CO)C1O2,3.2412,71.45,-0.2495,0.0857,0.3353,0.158504,32.82,-460.14797,-460.139212,-460.138267,-460.181398,9
115795,CCC1CCC2(C)CC12,0.1658,92.72,-0.2512,0.0864,0.3377,0.22994,37.395,-352.374951,-352.365468,-352.364524,-352.408754,9
115796,CCC1CCC2(C)OC12,1.7246,85.51,-0.2494,0.0895,0.3389,0.205662,35.991,-388.306673,-388.297314,-388.29637,-388.34055,9
115797,CCC1CCC2(O)CC12,1.1887,85.19,-0.2491,0.0832,0.3323,0.206309,36.267,-388.297938,-388.288746,-388.287802,-388.331478,9
115798,CCC1COC2(C)CC12,1.3638,85.39,-0.2233,0.0854,0.3087,0.205669,36.036,-388.29329,-388.283978,-388.283034,-388.327062,9
115799,CCC1OCC2(C)CC12,1.4643,86.14,-0.2459,0.0917,0.3376,0.205807,35.859,-388.29967,-388.290367,-388.289422,-388.333407,9
115800,CCC1OCC2(C)NC12,2.8332,83.01,-0.233,0.0751,0.3081,0.194331,35.088,-404.340341,-404.331132,-404.330188,-404.374069,9
115801,CCC1OCC2(C)OC12,2.1928,79.1,-0.2502,0.0914,0.3416,0.181427,34.447,-424.226015,-424.21683,-424.215886,-424.25984,9
115802,CCC1OCC2(O)CC12,1.3027,78.66,-0.2497,0.073,0.3226,0.182181,34.733,-424.220855,-424.211859,-424.210915,-424.254274,9
115803,COC1CCC2(C)CC12,1.1294,86.25,-0.2415,0.0851,0.3266,0.206038,35.743,-388.290142,-388.280872,-388.279928,-388.323907,9
115804,COC1CCC2(C)NC12,1.9324,82.92,-0.2267,0.0769,0.3036,0.194688,34.936,-404.332822,-404.323697,-404.322753,-404.366459,9
115805,COC1CCC2(C)OC12,2.6469,78.98,-0.245,0.083,0.328,0.181715,34.334,-424.219024,-424.209916,-424.208972,-424.252744,9
115806,COC1CCC2(O)CC12,1.5349,78.79,-0.2437,0.0818,0.3255,0.182378,34.629,-424.213091,-424.204105,-424.20316,-424.246591,9
115807,COC1COC2(C)CC12,1.0595,78.99,-0.2286,0.0823,0.3108,0.181608,34.44,-424.207049,-424.19792,-424.196976,-424.24083,9
115808,COC1OCC2(C)CC12,1.3403,79.51,-0.2546,0.0928,0.3473,0.182107,34.102,-424.219741,-424.210653,-424.209709,-424.253456,9
115809,COC1OCC2(C)NC12,2.7473,76.28,-0.2361,0.0746,0.3107,0.170531,33.351,-440.257465,-440.248468,-440.247524,-440.291193,9
115810,COC1OCC2(C)OC12,2.6492,72.37,-0.2528,0.0788,0.3316,0.157662,32.693,-460.142532,-460.133564,-460.13262,-460.176358,9
115811,COC1OCC2(O)CC12,0.9433,72.09,-0.2554,0.0722,0.3275,0.158418,33.005,-460.141027,-460.132221,-460.131277,-460.17449,9
115812,OCC1CCC2(O)CC12,1.8034,78.03,-0.2502,0.0758,0.326,0.182895,34.992,-424.219121,-424.210143,-424.209199,-424.252498,9
115813,OCC1OCC2(O)CC12,1.9702,71.12,-0.2459,0.0647,0.3105,0.159247,33.046,-460.142926,-460.13439,-460.133446,-460.175901,9
115814,CCC1CC2(CC2)CO1,1.2691,86.48,-0.2447,0.0884,0.3331,0.206151,35.278,-388.291646,-388.282347,-388.281403,-388.326652,9
115815,CCC1CC2(CN2)CO1,2.3473,82.82,-0.2393,0.0767,0.316,0.194981,34.376,-404.33339,-404.324297,-404.323353,-404.367794,9
115816,CCC1CC2(CO2)CO1,1.7545,78.32,-0.247,0.0782,0.3252,0.182136,33.685,-424.215945,-424.206951,-424.206007,-424.250206,9
115817,CCC1CCC2(CC2)C1,0.2264,93.15,-0.2581,0.0856,0.3436,0.230069,36.883,-352.368376,-352.358873,-352.357929,-352.403449,9
115818,CCC1CCC2(CC2)O1,1.3925,86.51,-0.2195,0.0888,0.3084,0.205698,35.594,-388.295373,-388.286076,-388.285132,-388.330701,9
115819,CCC1CCC2(CO2)C1,1.8603,85.79,-0.2534,0.0748,0.3282,0.206018,35.312,-388.295331,-388.286105,-388.285161,-388.329943,9
115820,CCC1COC2(CC2)C1,1.535,86.26,-0.2245,0.0833,0.3077,0.205997,35.429,-388.289646,-388.28037,-388.279426,-388.324739,9
115821,CCC1OCC2(CC2)O1,0.9651,79.6,-0.2453,0.0897,0.335,0.181871,33.893,-424.220486,-424.211396,-424.210452,-424.254973,9
115822,COC1CC2(CC2)CO1,0.5788,79.28,-0.2573,0.0884,0.3457,0.182739,33.388,-424.215455,-424.206539,-424.205594,-424.250048,9
115823,COC1CC2(CN2)CO1,1.7311,75.3,-0.2456,0.0811,0.3266,0.171397,32.536,-440.257334,-440.248553,-440.247608,-440.291458,9
115824,COC1CC2(CO2)CO1,1.6653,71.66,-0.2615,0.0765,0.338,0.158553,31.848,-460.140236,-460.131557,-460.130613,-460.174386,9
115825,COC1CCC2(CC2)C1,1.0933,86.51,-0.2462,0.0818,0.328,0.206279,35.206,-388.283572,-388.274332,-388.273388,-388.318489,9
115826,COC1CCC2(CC2)O1,0.5347,79.19,-0.2331,0.0905,0.3236,0.182401,33.649,-424.219503,-424.210637,-424.209693,-424.25352,9
115827,COC1CCC2(CO2)C1,2.5561,79.2,-0.2515,0.0698,0.3213,0.182121,33.679,-424.210054,-424.201067,-424.200123,-424.244499,9
115828,COC1COC2(CC2)C1,1.5656,79.37,-0.2295,0.0854,0.3149,0.181955,33.757,-424.203897,-424.194853,-424.193909,-424.238919,9
115829,OCC1CC2(CC2)CO1,2.8913,78.28,-0.2433,0.0843,0.3276,0.183468,33.47,-424.214084,-424.205341,-424.204397,-424.247986,9
115830,OCC1CC2(CN2)CO1,3.3777,74.63,-0.2442,0.0672,0.3114,0.172138,32.611,-440.255278,-440.246657,-440.245713,-440.289131,9
115831,OCC1CC2(CO2)CO1,3.4652,71.02,-0.2478,0.0711,0.3189,0.159205,31.981,-460.138995,-460.130446,-460.129502,-460.172842,9
115832,OCC1CCC2(CC2)C1,1.2774,85.98,-0.2589,0.0779,0.3368,0.206728,35.548,-388.289443,-388.280205,-388.279261,-388.324297,9
115833,OCC1CCC2(CC2)O1,2.6595,78.81,-0.2332,0.0787,0.3119,0.18307,33.755,-424.217869,-424.20913,-424.208185,-424.251827,9
115834,OCC1CCC2(CO2)C1,1.6813,78.68,-0.2545,0.0732,0.3277,0.182617,34.004,-424.216509,-424.207522,-424.206578,-424.251022,9
115835,OCC1COC2(CC2)C1,1.6664,78.83,-0.2306,0.0764,0.307,0.182893,33.943,-424.211441,-424.20255,-424.201605,-424.245547,9
115836,OCC1OCC2(CC2)O1,2.0936,71.81,-0.245,0.0787,0.3236,0.158999,32.109,-460.141157,-460.132644,-460.1317,-460.174946,9
115837,CC1C2C(CO)CCN12,2.3019,81.25,-0.2162,0.0746,0.2908,0.19546,34.769,-404.323778,-404.314668,-404.313724,-404.357473,9
115838,CC1C2CCC(CO)C12,1.2104,84.85,-0.257,0.0767,0.3337,0.207143,35.651,-388.287074,-388.277776,-388.276832,-388.320984,9
115839,CC1C2CCC(CO)N12,1.0935,81.25,-0.2216,0.0663,0.2879,0.195476,34.77,-404.325078,-404.316045,-404.315101,-404.358654,9
115840,CC1C2COC(CO)C12,2.6554,77.89,-0.2451,0.0746,0.3198,0.183738,33.628,-424.215685,-424.206978,-424.206034,-424.24886,9
115841,CC1C2OCC(CO)C12,2.4339,77.61,-0.2248,0.0717,0.2965,0.183021,34.109,-424.203865,-424.194764,-424.19382,-424.237734,9
115842,CCC1CCC2C(C)C12,0.1174,91.96,-0.2547,0.0778,0.3325,0.230529,36.945,-352.365698,-352.356158,-352.355214,-352.39982,9
115843,CCC1CCC2C(O)C12,1.2815,84.79,-0.2413,0.0652,0.3066,0.207202,35.483,-388.292569,-388.28349,-388.282546,-388.326101,9
115844,CCC1COC2C(C)C12,1.5061,84.65,-0.2242,0.0778,0.302,0.20637,35.432,-388.282386,-388.27303,-388.272085,-388.31648,9
115845,CCC1COC2C(O)C12,1.0496,77.09,-0.2346,0.0753,0.3099,0.182997,33.941,-424.208459,-424.199521,-424.198577,-424.242141,9
115846,CCC1OCC2C(C)C12,1.3634,85.44,-0.2424,0.0804,0.3228,0.206644,35.248,-388.293348,-388.284216,-388.283272,-388.326944,9
115847,CCC1OCC2C(O)C12,2.0646,77.74,-0.2361,0.0713,0.3074,0.183633,33.372,-424.219478,-424.210954,-424.210009,-424.252467,9
115848,CCC1OCC2C1N2C,0.7499,82.04,-0.2201,0.0856,0.3057,0.194514,34.441,-404.326808,-404.317705,-404.316761,-404.360555,9
115849,CN1C2CCC(CO)C12,1.0691,81.73,-0.2155,0.0755,0.291,0.194991,34.851,-404.320443,-404.311223,-404.310279,-404.354337,9
115850,CN1C2COC(CO)C12,1.7851,74.77,-0.2258,0.0785,0.3043,0.171802,32.733,-440.246984,-440.23843,-440.237486,-440.280009,9
115851,COC1CCC2C(C)C12,1.0402,85.44,-0.2418,0.0772,0.319,0.206519,35.299,-388.281919,-388.272537,-388.271593,-388.316219,9
115852,COC1CCC2C(O)C12,2.2139,77.89,-0.2444,0.0745,0.3189,0.183791,33.386,-424.211457,-424.202834,-424.20189,-424.244545,9
115853,COC1CCC2C1N2C,1.9099,82.58,-0.2188,0.0793,0.298,0.194445,34.44,-404.315211,-404.305972,-404.305028,-404.349399,9
115854,COC1CCN2C(C)C12,1.8304,81.75,-0.2189,0.0764,0.2953,0.194634,34.507,-404.317906,-404.308639,-404.307695,-404.352106,9
115855,COC1COC2C(C)C12,1.79,78.67,-0.2333,0.0768,0.3101,0.182235,33.7,-424.198268,-424.189198,-424.188254,-424.232201,9
115856,COC1COC2C(O)C12,3.0277,70.82,-0.2236,0.0668,0.2904,0.159343,32.012,-460.123187,-460.114733,-460.113789,-460.156203,9
115857,COC1OCC2C(C)C12,1.1514,78.76,-0.2514,0.0828,0.3342,0.182847,33.517,-424.214739,-424.205784,-424.20484,-424.248358,9
115858,COC1OCC2C(O)C12,1.9561,71.05,-0.2467,0.0736,0.3202,0.159718,31.736,-460.141549,-460.133079,-460.132135,-460.174973,9
115859,COC1OCC2C1N2C,0.753,75.44,-0.2271,0.0921,0.3192,0.170988,32.618,-440.250043,-440.241252,-440.240308,-440.28351,9
115860,OCC1CCC2C(O)C12,1.5213,77.65,-0.247,0.0684,0.3154,0.183732,34.281,-424.214352,-424.205433,-424.204489,-424.247782,9
115861,OCC1COC2C(O)C12,1.1811,69.93,-0.2376,0.0724,0.31,0.159544,32.643,-460.130511,-460.121761,-460.120817,-460.164231,9
115862,OCC1OCC2C(O)C12,2.5957,70.28,-0.2434,0.0632,0.3066,0.160553,31.901,-460.141101,-460.132936,-460.131992,-460.173756,9
115863,CC12CC1CCC2CO,1.193,85.0,-0.2539,0.0794,0.3333,0.206551,36.117,-388.295611,-388.28634,-388.285396,-388.32925,9
115864,CC12CC1COC2CO,2.6931,77.96,-0.2466,0.0838,0.3305,0.183075,34.165,-424.221611,-424.212772,-424.211828,-424.254852,9
115865,CC12CC1OCC2CO,1.0317,77.12,-0.229,0.0636,0.2926,0.182501,34.676,-424.209788,-424.200707,-424.199763,-424.243413,9
115866,CC12CN1CCC2CO,2.1165,81.46,-0.2252,0.0755,0.3007,0.194784,35.279,-404.333981,-404.324822,-404.323878,-404.367583,9
115867,CC12NC1CCC2CO,1.7618,81.71,-0.2283,0.0757,0.304,0.195177,35.35,-404.340375,-404.331215,-404.33027,-404.373987,9
115868,CC12NC1COC2CO,3.8511,74.81,-0.2338,0.0681,0.3019,0.17149,33.443,-440.262584,-440.253806,-440.252862,-440.29591,9
115869,CC12OC1CCC2CO,1.1586,77.82,-0.2523,0.0779,0.3303,0.18226,34.721,-424.226975,-424.217828,-424.216884,-424.260704,9
115870,CC12OC1COC2CO,3.0273,70.96,-0.2498,0.0834,0.3332,0.15858,32.79,-460.147732,-460.138999,-460.138055,-460.181105,9
115871,CCC1CCC2CC12C,0.1754,92.1,-0.2514,0.0837,0.3351,0.229996,37.376,-352.374531,-352.365051,-352.364107,-352.40833,9
115872,CCC1CCC2CC12O,1.2149,84.8,-0.2498,0.0754,0.3252,0.2063,36.296,-388.298259,-388.289026,-388.288081,-388.331843,9
115873,CCC1CCC2OC12C,1.7432,84.9,-0.2498,0.0856,0.3354,0.20575,35.965,-388.30609,-388.296754,-388.29581,-388.33991,9
115874,CCC1COC2CC12C,1.5666,84.57,-0.2232,0.0798,0.303,0.205857,35.933,-388.289457,-388.280163,-388.279219,-388.323189,9
115875,CCC1COC2CC12O,2.3964,77.38,-0.2252,0.0676,0.2928,0.182028,34.885,-424.211711,-424.202656,-424.201711,-424.245273,9
115876,CCC1OCC2CC12C,1.4494,85.57,-0.2459,0.0868,0.3327,0.205863,35.84,-388.299472,-388.290175,-388.28923,-388.333204,9
115877,CCC1OCC2CC12O,1.2492,78.3,-0.25,0.0701,0.3201,0.182163,34.755,-424.221204,-424.21217,-424.211226,-424.25469,9
115878,CCC1OCC2NC12C,2.8125,82.45,-0.2333,0.0724,0.3056,0.194438,35.036,-404.340219,-404.331032,-404.330088,-404.373931,9
115879,CCC1OCC2OC12C,2.1876,78.55,-0.2503,0.087,0.3372,0.181492,34.416,-424.225845,-424.216683,-424.215739,-424.259632,9
115880,COC1CCC2CC12C,1.0719,85.73,-0.2432,0.0832,0.3264,0.206037,35.767,-388.290474,-388.281157,-388.280213,-388.324306,9
115881,COC1CCC2CC12O,1.4392,78.35,-0.2476,0.0841,0.3317,0.182463,34.585,-424.214324,-424.205337,-424.204393,-424.247824,9
115882,COC1CCC2NC12C,1.8019,82.43,-0.2269,0.0756,0.3025,0.194718,34.941,-404.333309,-404.324173,-404.323229,-404.366926,9
115883,COC1CCC2OC12C,2.5655,78.5,-0.2463,0.0804,0.3267,0.181784,34.321,-424.219599,-424.210486,-424.209542,-424.253295,9
115884,COC1CCN2CC12C,1.8239,82.07,-0.2274,0.0803,0.3076,0.194193,34.972,-404.327367,-404.318152,-404.317208,-404.361179,9
115885,COC1COC2CC12C,1.3148,78.26,-0.2279,0.0776,0.3055,0.181801,34.348,-424.203568,-424.19443,-424.193486,-424.237348,9
115886,COC1COC2CC12O,2.0085,70.97,-0.2304,0.0742,0.3046,0.158168,33.173,-460.125803,-460.116984,-460.11604,-460.159304,9
115887,COC1OCC2CC12C,1.2351,79.06,-0.2546,0.0901,0.3447,0.182096,34.121,-424.220055,-424.210929,-424.209985,-424.253844,9
115888,COC1OCC2CC12O,0.2553,71.72,-0.2566,0.0816,0.3382,0.158588,32.902,-460.141883,-460.133121,-460.132177,-460.17527,9
115889,COC1OCC2NC12C,2.6332,75.87,-0.236,0.0737,0.3097,0.170569,33.336,-440.257951,-440.248949,-440.248005,-440.291698,9
115890,COC1OCC2OC12C,2.5334,71.98,-0.2533,0.0806,0.3339,0.157639,32.711,-460.143267,-460.134282,-460.133338,-460.177117,9
115891,OCC1CCC2CC12O,2.2008,77.75,-0.253,0.0725,0.3255,0.182819,35.045,-424.218775,-424.209742,-424.208798,-424.252223,9
115892,OCC1COC2CC12O,3.508,70.41,-0.2259,0.0654,0.2913,0.158638,33.584,-460.132283,-460.123463,-460.122519,-460.165641,9
115893,OCC1OCC2CC12O,2.2142,70.75,-0.2506,0.0625,0.3131,0.159304,33.101,-460.142751,-460.134167,-460.133222,-460.175772,9
115894,CCC1CCC2CC1C2,0.0347,91.78,-0.2725,0.0825,0.355,0.232264,34.799,-352.365682,-352.357136,-352.356191,-352.398556,9
115895,CCC1CCC2CC1O2,1.5848,84.25,-0.2334,0.0789,0.3123,0.208173,33.423,-388.291631,-388.283245,-388.282301,-388.324506,9
115896,CCC1COC2CC1C2,1.4629,84.74,-0.2339,0.0836,0.3175,0.208068,33.452,-388.282795,-388.274468,-388.273524,-388.3155,9
115897,CCC1COC2CN1C2,0.3147,81.57,-0.21,0.0819,0.2918,0.196323,32.653,-404.31167,-404.303482,-404.302538,-404.344259,9
115898,CCC1OCC2CC1C2,1.346,85.08,-0.2406,0.0805,0.3211,0.207947,33.413,-388.287099,-388.278641,-388.277696,-388.320196,9
115899,CCC1OCC2CC1O2,1.1831,77.69,-0.2337,0.0855,0.3192,0.183875,31.965,-424.212724,-424.204551,-424.203607,-424.245449,9
115900,COC1CCC2CC1C2,1.0233,85.3,-0.2438,0.0825,0.3263,0.208276,33.216,-388.282511,-388.274143,-388.273199,-388.3154,9
115901,COC1CCC2CC1O2,2.4954,77.86,-0.2365,0.0761,0.3126,0.184181,31.812,-424.205331,-424.197155,-424.19621,-424.238124,9
115902,COC1COC2CC1C2,0.9273,78.31,-0.2364,0.0855,0.3219,0.183974,31.915,-424.198233,-424.190054,-424.18911,-424.231012,9
115903,COC1OCC2CC1C2,0.5543,78.32,-0.2572,0.0855,0.3427,0.184537,31.516,-424.213398,-424.205317,-424.204372,-424.246024,9
115904,COC1OCC2CC1O2,1.7206,71.09,-0.2369,0.0844,0.3213,0.160211,30.155,-460.133178,-460.125271,-460.124327,-460.165742,9
115905,OCC1CCC2CC1C2,1.2405,84.28,-0.2611,0.0753,0.3364,0.208958,33.539,-388.285073,-388.276714,-388.27577,-388.317839,9
115906,OCC1CCC2CC1O2,0.3222,77.04,-0.2351,0.0778,0.3128,0.184819,32.137,-424.213998,-424.205852,-424.204907,-424.246611,9
115907,OCC1COC2CC1C2,2.6183,77.64,-0.2329,0.0722,0.3051,0.184658,32.158,-424.204101,-424.195998,-424.195054,-424.236633,9
115908,OCC1COC2CN1C2,1.9036,74.29,-0.2265,0.0759,0.3024,0.17364,30.676,-440.236251,-440.228618,-440.227674,-440.268276,9
115909,OCC1OCC2CC1C2,2.8586,77.62,-0.2436,0.0734,0.317,0.185026,31.71,-424.210328,-424.202285,-424.201341,-424.243221,9
115910,OCC1OCC2CC1O2,2.8671,70.21,-0.2392,0.0781,0.3173,0.160959,30.295,-460.13518,-460.127463,-460.126519,-460.167432,9
115911,CCC1CC2CC2CO1,1.1901,85.41,-0.2439,0.0818,0.3256,0.207527,34.364,-388.294156,-388.285399,-388.284454,-388.327555,9
115912,CCC1CC2NC2CO1,2.4561,82.31,-0.2395,0.071,0.3106,0.196051,33.563,-404.335626,-404.327003,-404.326058,-404.36891,9
115913,CCC1CC2OC2CO1,2.3097,78.42,-0.2543,0.084,0.3382,0.183183,32.827,-424.220343,-424.211799,-424.210855,-424.253607,9
115914,CCC1CCC2CC2C1,0.1818,92.04,-0.2576,0.0802,0.3378,0.231576,35.957,-352.369569,-352.360516,-352.359572,-352.403256,9
115915,CCC1CCC2CC2O1,1.2685,85.77,-0.2367,0.0849,0.3216,0.206969,34.716,-388.292553,-388.283678,-388.282734,-388.326058,9
115916,CCC1CCC2OC2C1,1.7912,84.94,-0.2563,0.0824,0.3387,0.207472,34.337,-388.300624,-388.291821,-388.290877,-388.334165,9
115917,CCC1CN2CC2CO1,0.5352,82.19,-0.2176,0.0876,0.3051,0.195681,33.456,-404.326395,-404.317755,-404.316811,-404.359764,9
115918,CCC1COC2CC2C1,1.3573,84.8,-0.2222,0.0787,0.3009,0.207277,34.646,-388.283588,-388.274715,-388.273771,-388.317222,9
115919,CCC1COC2CC2O1,0.4859,78.56,-0.226,0.081,0.307,0.182724,33.347,-424.2044,-424.195719,-424.194775,-424.237823,9
115920,CCC1OCC2CC2O1,1.5789,78.62,-0.2465,0.0873,0.3337,0.183226,32.953,-424.220432,-424.211896,-424.210952,-424.253665,9
115921,COC1CC2CC2CO1,1.5843,78.78,-0.2501,0.0827,0.3328,0.183777,32.624,-424.215399,-424.206884,-424.20594,-424.248698,9
115922,COC1CC2NC2CO1,2.8537,75.63,-0.2432,0.0703,0.3135,0.172296,31.817,-440.256338,-440.247966,-440.247022,-440.289489,9
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115944,CCC1CCC2CCC12,0.1455,91.6,-0.2753,0.077,0.3523,0.231352,35.385,-352.370549,-352.361569,-352.360625,-352.404322,9
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115968,CC1=CCCC(CO)C1,1.3976,88.59,-0.2236,0.0375,0.2611,0.206349,36.614,-388.315464,-388.30584,-388.304895,-388.349728,9
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115970,CC1=NCCC(CO)O1,0.7504,76.97,-0.2445,0.0266,0.2711,0.171378,33.903,-440.310363,-440.301234,-440.30029,-440.344403,9
115971,CCC1CC(C)=CCO1,1.2029,89.0,-0.2325,0.0296,0.2622,0.205532,36.445,-388.315352,-388.305714,-388.30477,-388.349674,9
115972,CCC1CCC=C(C)C1,0.208,95.65,-0.2251,0.0364,0.2614,0.229739,37.896,-352.393777,-352.38392,-352.382975,-352.428285,9
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115975,COC1CCC=C(C)C1,1.0341,89.03,-0.2297,0.0322,0.2619,0.205844,36.285,-388.309804,-388.300162,-388.299217,-388.344263,9
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115977,CCC1CCC=C1C#C,0.6602,94.26,-0.2232,-0.0141,0.209,0.182029,35.626,-349.950674,-349.941271,-349.940327,-349.984893,9
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116035,CCC1OCC=CC1C,1.0039,87.5,-0.2411,0.0248,0.2659,0.20602,36.126,-388.307688,-388.298268,-388.297324,-388.341577,9
116036,CCC1OCC=CC1O,1.7841,80.13,-0.242,0.0095,0.2515,0.182694,34.723,-424.234618,-424.225493,-424.224549,-424.26839,9
116037,COC1CCC=CC1C,1.0972,87.78,-0.2377,0.03,0.2677,0.206313,36.028,-388.30271,-388.293202,-388.292258,-388.336915,9
116038,COC1CCC=CC1O,2.1654,80.29,-0.2456,0.0175,0.2631,0.183108,34.388,-424.229794,-424.220707,-424.219763,-424.263712,9
116039,COC1COC=NC1C,2.9704,76.07,-0.2438,0.0265,0.2703,0.171095,33.243,-440.287404,-440.278319,-440.277375,-440.32148,9
116040,COC1OCC=CC1C,1.423,80.99,-0.2447,0.0218,0.2665,0.182292,34.389,-424.230144,-424.220937,-424.219992,-424.26396,9
116041,COC1OCC=CC1O,2.8136,73.54,-0.2455,0.0079,0.2533,0.158866,33.039,-460.152535,-460.143628,-460.142684,-460.186137,9
116042,OCC1CCC=CC1O,2.9541,79.65,-0.2508,0.0071,0.2579,0.184189,34.432,-424.237278,-424.228424,-424.22748,-424.270613,9
116043,OCC1OCC=CC1O,2.9933,72.71,-0.2473,0.0019,0.2492,0.159829,33.086,-460.156795,-460.14812,-460.147175,-460.190063,9
116044,CCC1CCC=CC=C1,0.6238,95.51,-0.2101,-0.0181,0.1919,0.207479,35.178,-351.176659,-351.167564,-351.16662,-351.210771,9
116045,CCC1OCC=CC=C1,0.9175,88.23,-0.2169,-0.0267,0.1902,0.183024,33.774,-387.097494,-387.088651,-387.087707,-387.131292,9
116046,COC1CCC=CC=C1,0.8752,88.56,-0.2151,-0.0221,0.193,0.183526,33.55,-387.092365,-387.083546,-387.082602,-387.126116,9
116047,COC1OCC=CC=C1,1.7776,81.24,-0.2221,-0.0306,0.1916,0.159388,31.951,-423.017961,-423.009482,-423.008537,-423.051247,9
116048,OCC1CCC=CC=C1,1.7692,88.55,-0.2079,-0.0185,0.1894,0.184166,33.861,-387.098875,-387.089986,-387.089042,-387.132985,9
116049,OCC1OCC=CC=C1,2.0403,80.84,-0.2253,-0.0346,0.1907,0.160192,32.044,-423.020996,-423.01263,-423.011686,-423.054314,9
116050,CCC1CCC=CCC1,0.2867,94.26,-0.2333,0.0248,0.2581,0.230717,37.024,-352.378364,-352.368763,-352.367819,-352.413006,9
116051,CCC1CCC=CCO1,1.1131,88.01,-0.2405,0.0225,0.263,0.206474,35.498,-388.300996,-388.291622,-388.290678,-388.335542,9
116052,CCC1CCN=COC1,2.433,83.68,-0.2387,0.0214,0.2601,0.195537,34.378,-404.360675,-404.35142,-404.350476,-404.395304,9
116053,CCC1OCC=CCO1,1.857,81.24,-0.2459,0.0175,0.2634,0.182479,33.873,-424.228237,-424.21917,-424.218226,-424.262327,9
116054,COC1CCC=CCC1,1.0567,87.7,-0.2381,0.0216,0.2597,0.206817,35.376,-388.295545,-388.286152,-388.285208,-388.330158,9
116055,COC1CCC=CCO1,1.6242,81.26,-0.2449,0.019,0.2639,0.182853,33.674,-424.222793,-424.213742,-424.212797,-424.256982,9
116056,COC1CCN=COC1,2.0822,77.01,-0.2434,0.0171,0.2605,0.171633,32.766,-440.275413,-440.266416,-440.265472,-440.309694,9
116057,OCC1CCC=CCC1,1.4071,87.18,-0.2331,0.0255,0.2586,0.207365,35.714,-388.300972,-388.291618,-388.290673,-388.335252,9
116058,OCC1CCC=CCO1,2.2626,80.62,-0.2479,0.0151,0.263,0.18372,33.715,-424.224802,-424.215953,-424.215009,-424.258679,9
116059,OCC1CCN=COC1,3.3828,76.71,-0.2381,0.0231,0.2611,0.172185,33.05,-440.283029,-440.27406,-440.273116,-440.317168,9
116060,OCC1OCC=CCO1,3.4976,73.95,-0.2516,0.0111,0.2627,0.159385,32.22,-460.147508,-460.138828,-460.137884,-460.18127,9
116061,CCC1CC(=N)OCO1,2.2701,77.3,-0.2619,0.0169,0.2788,0.171774,32.962,-440.308126,-440.299274,-440.29833,-440.342011,9
116062,CCC1CC(=O)CCO1,1.9484,79.81,-0.24,-0.0153,0.2247,0.182628,34.036,-424.264072,-424.255003,-424.254058,-424.298171,9
116063,CCC1CC(=O)OCO1,3.8449,72.15,-0.2654,0.0072,0.2725,0.159402,32.161,-460.209047,-460.200257,-460.199313,-460.243047,9
116064,CCC1CCCC(=N)O1,3.1942,84.37,-0.2526,0.0246,0.2772,0.195519,34.676,-404.385591,-404.37644,-404.375496,-404.419768,9
116065,CCC1CCCC(=O)C1,3.0422,86.14,-0.2325,-0.0084,0.2241,0.206818,35.475,-388.341946,-388.332646,-388.331702,-388.37624,9
116066,CCC1CCCC(=O)N1,4.0124,83.61,-0.233,0.0338,0.2669,0.196148,34.801,-404.412437,-404.403258,-404.402314,-404.446708,9
116067,CCC1CCCC(=O)O1,4.326,79.56,-0.2555,0.0156,0.2711,0.183154,33.879,-424.287054,-424.277964,-424.277019,-424.321369,9
116068,CCC1CCNC(=O)C1,3.8866,82.99,-0.2333,0.035,0.2683,0.196166,34.808,-404.409891,-404.400657,-404.399713,-404.444184,9
116069,CCC1CCNC(=O)N1,4.2819,80.01,-0.2335,0.0597,0.2933,0.18505,34.448,-420.471915,-420.462737,-420.461793,-420.506152,9
116070,CCC1CCNC(=O)O1,5.0508,76.26,-0.2488,0.0583,0.3071,0.172345,33.25,-440.349059,-440.340047,-440.339103,-440.383265,9
116071,CCC1CCOC(=N)C1,3.2455,84.18,-0.2531,0.0249,0.278,0.195703,34.574,-404.380296,-404.371155,-404.370211,-404.414464,9
116072,CCC1CCOC(=N)O1,4.6471,77.83,-0.2416,0.0474,0.289,0.17155,33.101,-440.311517,-440.302539,-440.301595,-440.345866,9
116073,CCC1CCOC(=O)C1,4.5934,79.01,-0.2559,0.0155,0.2714,0.183245,33.819,-424.281643,-424.272536,-424.271592,-424.315979,9
116074,CCC1CCOC(=O)N1,5.4628,76.3,-0.2482,0.0544,0.3027,0.172478,33.157,-440.346136,-440.337186,-440.336242,-440.380385,9
116075,CCC1CCOC(=O)O1,5.685,72.72,-0.2762,0.0431,0.3193,0.159574,32.017,-460.22029,-460.211484,-460.210539,-460.254553,9
116076,CCC1CNCC(=N)O1,3.0277,80.81,-0.2278,0.0212,0.249,0.184306,34.042,-420.420691,-420.411629,-420.410685,-420.454841,9
116077,CCC1CNCC(=O)C1,2.6791,82.81,-0.2111,-0.0129,0.1981,0.195518,34.949,-404.376659,-404.367399,-404.366454,-404.410984,9
116078,CCC1CNCC(=O)N1,3.9528,79.82,-0.2142,0.0318,0.246,0.184929,34.218,-420.447891,-420.438798,-420.437853,-420.482091,9
116079,CCC1CNCC(=O)O1,3.8495,75.81,-0.2267,0.0134,0.2401,0.171933,33.274,-440.322251,-440.31325,-440.312305,-440.356487,9
116080,CCC1COCC(=N)O1,3.0789,77.42,-0.2536,0.0188,0.2724,0.171469,33.173,-440.298798,-440.289859,-440.288915,-440.332879,9
116081,CCC1COCC(=O)C1,3.04,79.25,-0.231,-0.0194,0.2117,0.182442,34.159,-424.254268,-424.245073,-424.244129,-424.288668,9
116082,CCC1COCC(=O)N1,3.9289,76.54,-0.2351,0.0281,0.2632,0.172093,33.336,-440.326182,-440.317225,-440.316281,-440.360248,9
116083,CCC1COCC(=O)O1,3.6351,72.57,-0.2526,0.0088,0.2614,0.159171,32.332,-460.200531,-460.191689,-460.190745,-460.234592,9
116084,CCC1OCCC(=N)O1,2.1225,77.33,-0.2612,0.0164,0.2776,0.171621,33.043,-440.311336,-440.302493,-440.301549,-440.34524,9
116085,CCC1OCCC(=O)O1,3.4102,72.61,-0.265,0.007,0.272,0.159221,32.249,-460.212435,-460.203638,-460.202694,-460.24653,9
116086,CCN1CCCC(=O)C1,3.106,83.7,-0.2175,-0.0128,0.2048,0.19482,34.631,-404.373358,-404.364143,-404.363199,-404.407711,9
116087,CCN1CCNC(=O)C1,3.9123,80.11,-0.2142,0.035,0.2492,0.18458,33.895,-420.440733,-420.431723,-420.430779,-420.474615,9
116088,CCN1CCOC(=N)C1,3.2383,81.73,-0.2258,0.024,0.2498,0.183957,33.603,-420.41256,-420.40359,-420.402646,-420.446566,9
116089,CCN1CCOC(=O)C1,4.5681,76.6,-0.2322,0.0139,0.2461,0.171635,32.764,-440.314183,-440.30531,-440.304366,-440.348193,9
116090,COC1CC(=O)CCO1,2.4867,73.17,-0.2454,-0.0192,0.2262,0.158856,32.309,-460.184264,-460.175462,-460.174518,-460.218171,9
116091,COC1CCCC(=N)O1,2.8906,76.46,-0.2568,0.0321,0.2889,0.172075,32.821,-440.306044,-440.297109,-440.296165,-440.340562,9
116092,COC1CCCC(=O)C1,2.0523,79.64,-0.2367,-0.014,0.2228,0.182819,33.916,-424.257877,-424.248768,-424.247824,-424.292149,9
116093,COC1CCCC(=O)O1,3.6516,71.46,-0.2582,0.0155,0.2736,0.159795,31.966,-460.207263,-460.198442,-460.197497,-460.241727,9
116094,COC1CCNC(=O)C1,3.1879,76.42,-0.2363,0.0304,0.2667,0.17222,33.212,-440.32521,-440.316165,-440.315221,-440.359515,9
116095,COC1CCNC(=O)O1,4.4462,69.58,-0.2533,0.0555,0.3087,0.148561,31.568,-476.268968,-476.260189,-476.259245,-476.303135,9
116096,COC1CCOC(=N)C1,2.4688,77.57,-0.2554,0.0196,0.275,0.17173,32.989,-440.295625,-440.286668,-440.285724,-440.329802,9
116097,COC1CCOC(=N)O1,3.6251,70.05,-0.2512,0.0493,0.3005,0.148207,31.096,-476.233761,-476.225221,-476.224277,-476.267935,9
116098,COC1CCOC(=O)C1,3.8762,72.49,-0.2559,0.0105,0.2664,0.159317,32.21,-460.196629,-460.187731,-460.186787,-460.230923,9
116099,COC1CCOC(=O)O1,5.0301,65.62,-0.2771,0.0396,0.3167,0.136015,30.167,-496.140872,-496.132419,-496.131474,-496.175112,9
116100,COC1CNCC(=N)O1,2.859,73.14,-0.2301,0.0252,0.2553,0.160955,32.085,-456.341444,-456.332716,-456.331772,-456.375409,9
116101,COC1CNCC(=O)C1,2.7975,76.49,-0.2172,-0.0172,0.2,0.171462,33.398,-440.292119,-440.283037,-440.282092,-440.326485,9
116102,COC1CNCC(=O)O1,3.0257,68.11,-0.2301,0.0076,0.2378,0.148663,31.24,-476.241997,-476.233381,-476.232437,-476.275944,9
116103,COC1COCC(=N)O1,3.2801,69.75,-0.2579,0.0201,0.278,0.147922,31.248,-476.217403,-476.208747,-476.207803,-476.251471,9
116104,COC1COCC(=O)C1,2.8123,72.84,-0.2379,-0.0236,0.2144,0.158478,32.572,-460.168769,-460.159779,-460.158835,-460.203134,9
116105,COC1COCC(=O)O1,3.4913,64.81,-0.2538,0.0021,0.2559,0.135609,30.397,-496.11774,-496.109184,-496.10824,-496.151886,9
116106,OCC1CC(=N)OCO1,1.5467,69.93,-0.268,0.0103,0.2783,0.148812,31.342,-476.229606,-476.221191,-476.220247,-476.263024,9
116107,OCC1CC(=O)CCO1,1.8892,72.48,-0.2458,-0.0219,0.2239,0.159717,32.37,-460.186374,-460.177765,-460.176821,-460.21996,9
116108,OCC1CC(=O)OCO1,2.3812,64.88,-0.2689,0.0003,0.2692,0.136399,30.556,-496.130263,-496.121895,-496.120951,-496.163868,9
116109,OCC1CCCC(=N)O1,2.7403,77.02,-0.261,0.0165,0.2775,0.172533,33.066,-440.307703,-440.298993,-440.298049,-440.341404,9
116110,OCC1CCCC(=O)C1,4.2856,79.02,-0.2308,-0.007,0.2238,0.183274,34.252,-424.263332,-424.254228,-424.253284,-424.297423,9
116111,OCC1CCCC(=O)N1,4.8151,76.46,-0.2306,0.0368,0.2674,0.172844,33.399,-440.335319,-440.32643,-440.325485,-440.369196,9
116112,OCC1CCCC(=O)O1,4.2817,72.18,-0.2634,0.0073,0.2707,0.160189,32.215,-460.20944,-460.200805,-460.199861,-460.243297,9
116113,OCC1CCNC(=O)C1,4.8604,75.96,-0.232,0.0356,0.2676,0.172695,33.531,-440.33099,-440.321988,-440.321043,-440.365028,9
116114,OCC1CCNC(=O)N1,4.9536,72.94,-0.232,0.0611,0.2931,0.16175,33.016,-456.394385,-456.385507,-456.384563,-456.42828,9
116115,OCC1CCNC(=O)O1,5.0694,68.92,-0.2571,0.0506,0.3077,0.149364,31.598,-476.271291,-476.262722,-476.261777,-476.305056,9
116116,OCC1CCOC(=N)C1,4.2974,77.16,-0.2521,0.0256,0.2777,0.172173,33.321,-440.301343,-440.292422,-440.291478,-440.335265,9
116117,OCC1CCOC(=N)O1,4.5145,70.48,-0.25,0.0404,0.2904,0.148517,31.473,-476.233607,-476.225053,-476.224109,-476.267584,9
116118,OCC1CCOC(=O)C1,5.6164,72.01,-0.2549,0.0164,0.2712,0.159773,32.536,-460.202782,-460.193913,-460.192968,-460.236856,9
116119,OCC1CCOC(=O)N1,6.0022,69.2,-0.2465,0.0556,0.3022,0.149244,31.647,-476.268799,-476.260197,-476.259252,-476.302621,9
116120,OCC1CCOC(=O)O1,4.9986,65.41,-0.2781,0.0361,0.3142,0.13654,30.384,-496.141971,-496.133602,-496.132658,-496.175873,9
116121,OCC1CNCC(=N)O1,1.8715,73.42,-0.2343,0.0132,0.2475,0.16125,32.468,-456.342123,-456.333478,-456.332533,-456.375854,9
116122,OCC1CNCC(=O)C1,3.1636,75.71,-0.2108,-0.014,0.1968,0.172009,33.687,-440.298424,-440.289389,-440.288445,-440.332507,9
116123,OCC1CNCC(=O)N1,4.5816,72.67,-0.2137,0.0347,0.2484,0.16163,32.805,-456.370261,-456.361469,-456.360525,-456.404055,9
116124,OCC1CNCC(=O)O1,3.3321,68.4,-0.2337,0.005,0.2387,0.148924,31.631,-476.243894,-476.235344,-476.2344,-476.277674,9
116125,OCC1COCC(=N)O1,1.9833,70.08,-0.2607,0.0105,0.2712,0.14837,31.613,-476.219492,-476.210962,-476.210018,-476.253162,9
116126,OCC1COCC(=O)C1,3.7467,72.17,-0.2318,-0.0205,0.2113,0.158988,32.858,-460.175732,-460.166794,-460.16585,-460.209796,9
116127,OCC1COCC(=O)N1,4.8261,69.42,-0.2337,0.0307,0.2644,0.14878,31.91,-476.248064,-476.239415,-476.23847,-476.281719,9
116128,OCC1COCC(=O)O1,3.0746,65.21,-0.2594,0.0001,0.2594,0.136103,30.717,-496.121388,-496.112984,-496.11204,-496.155005,9
116129,OCC1OCCC(=N)O1,2.9145,70.05,-0.2652,0.0117,0.2769,0.148556,31.369,-476.230679,-476.222255,-476.221311,-476.264187,9
116130,OCC1OCCC(=O)O1,2.4202,64.18,-0.2651,0.0047,0.2697,0.136512,30.487,-496.129969,-496.121702,-496.120758,-496.163481,9
116131,CC1=CC(CO)CCC1,1.3567,89.35,-0.2237,0.0346,0.2582,0.206477,36.561,-388.315235,-388.305629,-388.304685,-388.3495,9
116132,CC1=CC(CO)COC1,2.0463,82.27,-0.2327,0.0269,0.2595,0.182404,35.052,-424.230101,-424.220684,-424.21974,-424.264303,9
116133,CC1=CC(CO)OCC1,2.8498,82.23,-0.2384,0.0191,0.2575,0.18274,34.75,-424.238051,-424.228861,-424.227916,-424.272016,9
116134,CC1=NC(CO)CCO1,3.037,77.62,-0.2439,0.0201,0.264,0.171822,33.498,-440.31138,-440.302401,-440.301457,-440.345239,9
116135,CCC1CCCC(C)=C1,0.2469,96.69,-0.2251,0.0326,0.2577,0.229892,37.843,-352.393024,-352.38319,-352.382246,-352.427582,9
116136,CCC1CCOC(C)=N1,1.6481,85.01,-0.2379,0.0311,0.2689,0.194455,35.452,-404.386064,-404.376528,-404.375584,-404.420529,9
116137,CCC1COCC(C)=C1,1.2712,89.54,-0.2339,0.0252,0.259,0.205854,36.336,-388.308887,-388.299248,-388.298303,-388.343333,9
116138,CCC1OCCC(C)=C1,1.246,90.02,-0.2329,0.0269,0.2598,0.205691,36.373,-388.314763,-388.305149,-388.304205,-388.349115,9
116139,COC1CCCC(C)=C1,1.1,89.97,-0.2304,0.0265,0.257,0.205896,36.269,-388.307916,-388.298269,-388.297325,-388.342424,9
116140,COC1COCC(C)=C1,1.5738,82.85,-0.2366,0.0191,0.2558,0.181834,34.785,-424.222388,-424.212914,-424.21197,-424.256857,9
116141,COC1OCCC(C)=C1,1.5556,83.01,-0.2415,0.0193,0.2608,0.181953,34.622,-424.233538,-424.22418,-424.223235,-424.267755,9
116142,NC1=NC(CO)CCO1,3.4651,74.13,-0.2286,0.0452,0.2738,0.161529,33.005,-456.368866,-456.360248,-456.359304,-456.402154,9
116143,NC1=NC(CO)COC1,3.6221,74.98,-0.234,0.0171,0.2511,0.160992,33.203,-456.349466,-456.34079,-456.339846,-456.382795,9
116144,CC1CC(CO)CCO1,1.9354,82.58,-0.2421,0.0762,0.3183,0.206275,36.426,-425.44117,-425.431615,-425.430671,-425.475299,9
116145,CC1CC(CO)OCO1,1.8946,75.28,-0.2602,0.0879,0.3481,0.183195,34.283,-461.370803,-461.361807,-461.360863,-461.404402,9
116146,CC1CCCC(CO)C1,1.2162,89.22,-0.2615,0.0796,0.3411,0.230361,37.895,-389.519739,-389.509957,-389.509012,-389.554003,9
116147,CC1CCCC(CO)O1,2.5981,82.37,-0.253,0.0814,0.3344,0.206725,36.101,-425.448178,-425.438867,-425.437923,-425.481982,9
116148,CC1CCOC(CO)C1,2.6199,82.34,-0.2546,0.0829,0.3375,0.206922,35.965,-425.444115,-425.434829,-425.433885,-425.477889,9
116149,CC1CCOC(CO)O1,3.2709,75.35,-0.2563,0.0848,0.341,0.182762,34.442,-461.371333,-461.362285,-461.361341,-461.404989,9
116150,CC1COCC(CO)C1,2.5617,82.2,-0.2396,0.0738,0.3134,0.206486,36.337,-425.436572,-425.42701,-425.426066,-425.470725,9
116151,CC1COCC(CO)O1,1.7688,75.34,-0.2407,0.0805,0.3213,0.182834,34.561,-461.361937,-461.352828,-461.351884,-461.395667,9
116152,CC1OCCC(CO)O1,1.6657,75.34,-0.2595,0.0871,0.3466,0.182883,34.474,-461.374141,-461.365099,-461.364155,-461.407781,9
116153,CCC1CC(C)CCO1,1.177,89.92,-0.2427,0.0883,0.331,0.229785,37.652,-389.520885,-389.511138,-389.510194,-389.55514,9
116154,CCC1CC(C)OCO1,1.693,82.75,-0.2565,0.0917,0.3482,0.206061,35.953,-425.448282,-425.438832,-425.437888,-425.482345,9
116155,CCC1CC(O)CCO1,1.6578,82.69,-0.248,0.0791,0.3271,0.206299,36.447,-425.445148,-425.435655,-425.43471,-425.479204,9
116156,CCC1CCCC(C)C1,0.0818,96.42,-0.2845,0.0853,0.3698,0.253798,39.165,-353.597829,-353.58782,-353.586876,-353.632347,9
116157,CCC1CCCC(C)O1,1.0886,89.81,-0.2407,0.0877,0.3284,0.229532,37.824,-389.524946,-389.515157,-389.514212,-389.559257,9
116158,CCC1CCCC(O)C1,1.4106,89.12,-0.2572,0.0799,0.3372,0.230281,37.992,-389.522702,-389.512931,-389.511987,-389.557059,9
116159,CCC1CCOC(C)C1,1.2336,89.75,-0.2418,0.0875,0.3293,0.229703,37.698,-389.519439,-389.509651,-389.508707,-389.553841,9
116160,CCC1CCOC(C)O1,1.4833,82.7,-0.2547,0.092,0.3468,0.205751,36.145,-425.451562,-425.442067,-425.441123,-425.485669,9
116161,CCC1COCC(C)C1,1.3279,89.36,-0.2402,0.0838,0.3241,0.229885,37.647,-389.514942,-389.50512,-389.504176,-389.549427,9
116162,CCC1COCC(C)O1,0.3501,82.76,-0.2308,0.0906,0.3215,0.205703,36.249,-425.440028,-425.430459,-425.429515,-425.474241,9
116163,CCC1COCC(O)C1,0.3749,82.07,-0.2407,0.0718,0.3125,0.206355,36.473,-425.438395,-425.428815,-425.427871,-425.472719,9
116164,CCC1OCCC(C)O1,1.5573,82.94,-0.2551,0.0941,0.3492,0.205726,36.145,-425.451516,-425.442005,-425.441061,-425.485683,9
116165,CN1CCOC(CO)C1,2.5772,79.67,-0.2196,0.0814,0.301,0.195338,34.887,-441.474981,-441.465867,-441.464922,-441.508605,9
116166,COC1CC(C)CCO1,1.5269,83.18,-0.2478,0.0891,0.3369,0.206106,35.89,-425.44158,-425.432113,-425.431169,-425.475632,9
116167,COC1CC(O)CCO1,2.6177,75.98,-0.2524,0.0764,0.3288,0.182545,34.712,-461.365202,-461.355975,-461.355031,-461.399084,9
116168,COC1CCCC(C)C1,1.1232,89.81,-0.2437,0.0831,0.3268,0.229837,37.584,-389.514143,-389.504307,-389.503363,-389.548733,9
116169,COC1CCCC(C)O1,1.4954,83.05,-0.246,0.0892,0.3352,0.205875,36.051,-425.445654,-425.436145,-425.435201,-425.479768,9
116170,COC1CCCC(O)C1,2.4726,82.53,-0.247,0.0762,0.3232,0.20629,36.415,-425.438319,-425.42872,-425.427776,-425.472756,9
116171,COC1CCOC(C)C1,1.5412,83.18,-0.2469,0.0849,0.3318,0.205808,36.077,-425.435139,-425.425564,-425.424619,-425.469524,9
116172,COC1CN(C)CCO1,1.1259,80.48,-0.2155,0.0888,0.3043,0.194496,34.845,-441.472558,-441.463227,-441.462283,-441.506535,9
116173,COC1COCC(C)C1,0.6206,82.74,-0.2356,0.0837,0.3193,0.205958,36.069,-425.429698,-425.420058,-425.419114,-425.464201,9
116174,COC1COCC(C)O1,1.3769,76.06,-0.2357,0.0907,0.3264,0.18205,34.484,-461.359466,-461.350161,-461.349216,-461.39352,9
116175,COC1COCC(O)C1,1.2429,75.5,-0.239,0.0669,0.3058,0.182418,34.885,-461.352467,-461.34308,-461.342136,-461.386782,9
116176,OCC1CC(O)CCO1,3.0335,75.19,-0.2588,0.0737,0.3325,0.183425,34.767,-461.368144,-461.359111,-461.358167,-461.401724,9
116177,OCC1CCCC(O)C1,0.372,81.96,-0.258,0.0781,0.3361,0.20688,36.704,-425.44469,-425.435158,-425.434214,-425.478757,9
116178,OCC1COCC(O)C1,1.2741,74.95,-0.2404,0.0712,0.3116,0.182988,35.151,-461.360074,-461.350767,-461.349823,-461.394018,9
116179,CC1(C)CCCC1CO,1.2549,87.78,-0.2609,0.0731,0.334,0.228895,39.433,-389.509425,-389.499091,-389.498146,-389.544341,9
116180,CC1(C)CCOC1CO,2.6444,80.81,-0.2484,0.0699,0.3182,0.205325,37.526,-425.436531,-425.426538,-425.425594,-425.471467,9
116181,CC1(C)COCC1CO,2.4563,80.87,-0.2392,0.0724,0.3116,0.205073,37.702,-425.429621,-425.419529,-425.418585,-425.464517,9
116182,CC1(C)OCCC1CO,2.013,81.33,-0.2369,0.0742,0.3111,0.20466,37.98,-425.436946,-425.426843,-425.425899,-425.471926,9
116183,CC1(C)OCOC1CO,1.9397,73.72,-0.2517,0.0741,0.3258,0.18147,35.892,-461.366265,-461.356697,-461.355753,-461.400369,9
116184,CC1(O)CCCC1CO,2.0166,80.38,-0.2523,0.0663,0.3185,0.205346,38.299,-425.438832,-425.428726,-425.427782,-425.47365,9
116185,CC1(O)CCOC1CO,3.8286,74.11,-0.245,0.0594,0.3044,0.181821,36.169,-461.36477,-461.355324,-461.354379,-461.398719,9
116186,CC1(O)COCC1CO,2.7522,73.95,-0.2412,0.066,0.3072,0.181259,36.611,-461.35714,-461.347325,-461.346381,-461.391621,9
116187,CCC1CCCC1(C)C,0.0177,94.84,-0.2879,0.0737,0.3616,0.252358,40.695,-353.588593,-353.578059,-353.577114,-353.623591,9
116188,CCC1CCCC1(C)O,1.3011,87.83,-0.2558,0.0696,0.3254,0.228697,39.591,-389.517749,-389.507413,-389.506468,-389.552668,9
116189,CCC1CCOC1(C)C,1.5256,88.26,-0.2355,0.0775,0.3131,0.228069,39.271,-389.516193,-389.50584,-389.504896,-389.551462,9
116190,CCC1COCC1(C)C,1.6718,87.85,-0.2389,0.0726,0.3115,0.228524,38.995,-389.508786,-389.498482,-389.497538,-389.543633,9
116191,CCC1COCC1(C)O,1.7847,81.02,-0.2403,0.0673,0.3076,0.204702,37.904,-425.435817,-425.42575,-425.424806,-425.470553,9
116192,CCC1OCCC1(C)C,1.3566,88.35,-0.2398,0.075,0.3148,0.228227,39.134,-389.514464,-389.504057,-389.503113,-389.549755,9
116193,CCC1OCCC1(C)O,1.9643,81.37,-0.2449,0.0712,0.3161,0.204659,37.969,-425.441762,-425.431632,-425.430688,-425.476984,9
116194,CCC1OCOC1(C)C,1.1683,81.19,-0.2447,0.0805,0.3252,0.204268,37.63,-425.443692,-425.433606,-425.432662,-425.478463,9
116195,COC1CCCC1(C)C,1.0279,88.38,-0.2456,0.0763,0.3219,0.228353,39.15,-389.506438,-389.496058,-389.495114,-389.541365,9
116196,COC1CCCC1(C)O,0.3286,81.5,-0.2473,0.0726,0.3199,0.204506,38.083,-425.436299,-425.4261,-425.425156,-425.471357,9
116197,COC1CCOC1(C)C,1.8461,81.6,-0.2423,0.0779,0.3202,0.20424,37.668,-425.431803,-425.421605,-425.420661,-425.466777,9
116198,COC1COCC1(C)C,1.7566,81.6,-0.243,0.0777,0.3207,0.204355,37.438,-425.425456,-425.415349,-425.414404,-425.460298,9
116199,COC1COCC1(C)O,1.3573,74.79,-0.2402,0.0708,0.311,0.180404,36.461,-461.353259,-461.343261,-461.342317,-461.388025,9
116200,COC1OCCC1(C)C,0.5131,81.41,-0.2546,0.081,0.3356,0.204756,37.369,-425.440707,-425.430637,-425.429693,-425.475324,9
116201,COC1OCCC1(C)O,1.742,74.75,-0.2539,0.0696,0.3235,0.180833,36.369,-461.367819,-461.357964,-461.357019,-461.40226,9
116202,CCC1CCCC11CC1,0.2028,92.3,-0.2567,0.0846,0.3413,0.230558,36.68,-352.366426,-352.357123,-352.356179,-352.400749,9
116203,CCC1CCCC11CO1,1.7781,85.02,-0.2517,0.0758,0.3274,0.206377,35.168,-388.293933,-388.284803,-388.283859,-388.328303,9
116204,CCC1CCOC11CC1,1.5681,85.59,-0.2205,0.0857,0.3061,0.206213,35.344,-388.288452,-388.279275,-388.27833,-388.323112,9
116205,CCC1COCC11CC1,1.5157,85.03,-0.2454,0.0799,0.3253,0.206654,35.055,-388.284666,-388.275526,-388.274582,-388.318961,9
116206,CCC1COCC11CN1,2.626,81.43,-0.2386,0.0675,0.3061,0.195411,34.165,-404.326594,-404.317609,-404.316665,-404.360715,9
116207,CCC1COCC11CO1,2.3117,77.78,-0.2459,0.072,0.3179,0.182474,33.526,-424.210149,-424.201205,-424.200261,-424.244435,9
116208,CCC1OCCC11CC1,1.4602,85.76,-0.2401,0.0892,0.3292,0.206258,35.258,-388.290501,-388.281282,-388.280338,-388.324931,9
116209,CCC1OCCC11CN1,1.0864,82.19,-0.2422,0.0748,0.317,0.195075,34.315,-404.33261,-404.323542,-404.322598,-404.36725,9
116210,CCC1OCCC11CO1,2.2767,77.74,-0.2466,0.0754,0.322,0.182235,33.676,-424.214255,-424.205242,-424.204298,-424.249024,9
116211,CCC1OCOC11CC1,1.2767,78.4,-0.2465,0.0876,0.3341,0.182211,33.777,-424.215167,-424.206196,-424.205252,-424.249215,9
116212,COC1CCCC11CC1,1.0842,86.05,-0.2429,0.0799,0.3228,0.206371,35.102,-388.283807,-388.27462,-388.273676,-388.319206,9
116213,COC1CCCC11CN1,2.3113,82.09,-0.2335,0.0741,0.3076,0.195425,34.23,-404.326469,-404.317348,-404.316404,-404.360939,9
116214,COC1CCCC11CO1,1.9429,78.65,-0.2447,0.0671,0.3118,0.182346,33.588,-424.209484,-424.200539,-424.199594,-424.243757,9
116215,COC1CCOC11CC1,2.0824,79.3,-0.2263,0.0777,0.304,0.182138,33.722,-424.204404,-424.195455,-424.194511,-424.238854,9
116216,COC1COCC11CC1,1.2558,78.84,-0.2448,0.0741,0.3188,0.182541,33.454,-424.200184,-424.191227,-424.190283,-424.234666,9
116217,COC1COCC11CN1,2.4638,75.07,-0.2383,0.0647,0.303,0.171288,32.653,-440.241475,-440.232533,-440.231589,-440.276176,9
116218,COC1COCC11CO1,1.9812,71.44,-0.2429,0.0612,0.3041,0.158494,31.923,-460.123704,-460.114979,-460.114035,-460.157803,9
116219,COC1OCCC11CC1,0.5686,78.8,-0.2582,0.0893,0.3474,0.182847,33.385,-424.21539,-424.206483,-424.205539,-424.249799,9
116220,COC1OCCC11CN1,1.0638,75.14,-0.2459,0.0764,0.3223,0.171634,32.473,-440.256142,-440.247388,-440.246444,-440.290404,9
116221,COC1OCCC11CO1,1.6413,71.29,-0.2603,0.0716,0.332,0.158736,31.853,-460.139094,-460.130411,-460.129467,-460.173109,9
116222,OCC1CCCC11CC1,1.2794,84.74,-0.2619,0.0747,0.3367,0.206934,35.563,-388.287416,-388.278129,-388.277184,-388.321781,9
116223,OCC1CCCC11CO1,2.2814,78.04,-0.256,0.0736,0.3296,0.182881,33.91,-424.214839,-424.205918,-424.204974,-424.249085,9
116224,OCC1CCOC11CC1,0.8819,78.18,-0.2324,0.0762,0.3086,0.182779,34.094,-424.210296,-424.201223,-424.200279,-424.24474,9
116225,OCC1COCC11CC1,1.7978,78.0,-0.2442,0.0755,0.3197,0.183099,33.833,-424.20699,-424.198023,-424.197078,-424.241029,9
116226,OCC1COCC11CN1,3.5832,74.49,-0.2397,0.0657,0.3053,0.171931,32.865,-440.247471,-440.238716,-440.237772,-440.281523,9
116227,OCC1COCC11CO1,2.604,70.76,-0.2545,0.0688,0.3233,0.158994,32.263,-460.13203,-460.123312,-460.122367,-460.165865,9
116228,OCC1OCCC11CC1,2.8035,77.91,-0.2446,0.0844,0.329,0.183592,33.453,-424.212867,-424.204188,-424.203244,-424.246737,9
116229,OCC1OCCC11CN1,0.9231,74.26,-0.2372,0.0511,0.2883,0.172196,32.906,-440.252733,-440.244027,-440.243083,-440.286352,9
116230,OCC1OCCC11CO1,2.8412,70.43,-0.2507,0.068,0.3187,0.159478,31.856,-460.137105,-460.128652,-460.127708,-460.170872,9
116231,OCC1OCOC11CC1,1.9434,71.19,-0.2481,0.078,0.3261,0.159319,32.052,-460.138511,-460.130009,-460.129065,-460.172021,9
116232,CCC1CCOC1=NC,2.5859,84.99,-0.2397,0.031,0.2707,0.194399,35.464,-404.376616,-404.366736,-404.365792,-404.412126,9
116233,CCC1OCOC1=NC,1.2907,78.34,-0.2517,0.0242,0.276,0.170136,34.028,-440.301409,-440.291668,-440.290724,-440.336906,9
116234,CN=C1OCCC1CO,3.6002,78.2,-0.2477,0.0189,0.2666,0.171818,33.231,-440.306602,-440.297414,-440.29647,-440.34134,9
116235,CN=C1OCOC1CO,2.3922,71.03,-0.2572,0.0159,0.2732,0.147078,32.431,-476.22256,-476.213234,-476.21229,-476.257611,9
116236,COC1CCOC1=NC,1.6065,78.65,-0.2389,0.0196,0.2585,0.170362,33.901,-440.291078,-440.281397,-440.280453,-440.326659,9
116237,CCC1CCCC1C#C,0.6011,90.42,-0.2553,0.05,0.3053,0.205931,36.992,-351.146094,-351.136267,-351.135323,-351.181022,9
116238,CCC1CCCC1C#N,3.9271,85.21,-0.3056,0.0319,0.3375,0.195767,34.867,-367.255629,-367.246156,-367.245212,-367.290479,9
116239,CCC1CCNC1C#N,4.6839,82.06,-0.236,0.0339,0.2699,0.184069,34.555,-383.29223,-383.282863,-383.281919,-383.326884,9
116240,CCC1CCOC1C#C,1.7092,83.21,-0.2518,0.039,0.2908,0.181832,35.396,-387.065306,-387.055643,-387.054698,-387.100688,9
116241,CCC1CCOC1C#N,4.1411,78.19,-0.2745,0.0201,0.2946,0.171505,33.42,-403.172867,-403.163578,-403.162633,-403.207716,9
116242,CCC1COCC1C#C,1.1218,83.8,-0.2529,0.049,0.3019,0.1823,35.212,-387.064099,-387.05466,-387.053715,-387.098966,9
116243,CCC1COCC1C#N,3.0145,78.61,-0.273,0.0293,0.3023,0.17207,33.131,-403.172366,-403.16326,-403.162316,-403.207345,9
116244,CCC1OCCC1C#C,1.1528,84.71,-0.2473,0.0471,0.2944,0.181964,35.382,-387.069015,-387.059491,-387.058546,-387.104412,9
116245,CCC1OCCC1C#N,4.0196,79.29,-0.2697,0.0271,0.2967,0.171844,33.201,-403.177764,-403.168609,-403.167664,-403.212627,9
116246,CCC1OCOC1C#C,1.1917,77.17,-0.2539,0.0332,0.2871,0.157712,33.804,-422.991435,-422.982032,-422.981088,-423.026451,9
116247,CCC1OCOC1C#N,3.9324,72.09,-0.2792,0.0131,0.2923,0.147486,31.773,-439.097663,-439.088675,-439.087731,-439.132132,9
116248,CCN1CCCC1C#N,4.6522,82.71,-0.2312,0.0278,0.259,0.183904,34.096,-383.284572,-383.275235,-383.274291,-383.319896,9
116249,CNC1CCNC1C#N,4.6971,79.11,-0.2264,0.0329,0.2594,0.172814,33.916,-399.328532,-399.319249,-399.318305,-399.363111,9
116250,CNC1CCOC1C#N,4.27,75.29,-0.2342,0.0189,0.2531,0.160179,32.819,-419.208715,-419.1995,-419.198556,-419.243484,9
116251,CNC1COCC1C#N,2.9995,75.43,-0.2303,0.0226,0.2528,0.160511,32.629,-419.207809,-419.198672,-419.197728,-419.242871,9
116252,COC1CCCC1C#C,1.6177,83.86,-0.2452,0.0507,0.2959,0.181946,35.361,-387.059395,-387.049789,-387.048844,-387.094256,9
116253,COC1CCCC1C#N,4.8482,78.72,-0.2631,0.0326,0.2956,0.171685,33.289,-403.168789,-403.159502,-403.158557,-403.203634,9
116254,COC1CCNC1C#N,5.0641,74.9,-0.2435,0.0199,0.2634,0.160258,32.716,-419.204376,-419.195137,-419.194192,-419.239818,9
116255,COC1CCOC1C#C,1.0767,76.47,-0.2506,0.0336,0.2843,0.158016,33.698,-422.978012,-422.968634,-422.96769,-423.013,9
116256,COC1CCOC1C#N,4.0679,71.53,-0.2697,0.0136,0.2833,0.147576,31.768,-439.084921,-439.075805,-439.074861,-439.120089,9
116257,COC1COCC1C#C,1.7761,77.77,-0.2488,0.0505,0.2994,0.157899,33.726,-422.978426,-422.969085,-422.968141,-423.013127,9
116258,COC1COCC1C#N,3.9873,72.7,-0.2682,0.0302,0.2984,0.147642,31.658,-439.086405,-439.077419,-439.076475,-439.120932,9
116259,COC1OCCC1C#C,0.5184,77.59,-0.2542,0.0524,0.3066,0.158279,33.653,-422.993598,-422.984297,-422.983353,-423.028085,9
116260,COC1OCCC1C#N,3.8232,72.45,-0.2764,0.0325,0.3089,0.148101,31.55,-439.101711,-439.092761,-439.091817,-439.136062,9
116261,OCC1CCCC1C#C,0.7622,83.27,-0.255,0.0485,0.3036,0.182541,35.698,-387.066935,-387.057333,-387.056388,-387.10173,9
116262,OCC1CCCC1C#N,2.9142,78.25,-0.2732,0.0306,0.3038,0.172142,33.657,-403.176362,-403.167001,-403.166057,-403.212077,9
116263,OCC1CCNC1C#N,4.2835,74.17,-0.2538,0.0138,0.2677,0.161351,32.729,-419.213345,-419.204452,-419.203508,-419.24794,9
116264,OCC1CCOC1C#C,1.4745,75.87,-0.2627,0.0252,0.2879,0.159396,33.522,-422.986794,-422.977831,-422.976887,-423.020915,9
116265,OCC1CCOC1C#N,3.4098,70.65,-0.2764,0.0073,0.2838,0.148547,31.862,-439.093761,-439.084908,-439.083964,-439.12899,9
116266,OCC1COCC1C#C,2.0885,76.71,-0.2525,0.0468,0.2994,0.158912,33.918,-422.985601,-422.976398,-422.975454,-423.020188,9
116267,OCC1COCC1C#N,1.9322,71.6,-0.2717,0.0269,0.2986,0.148677,31.825,-439.093535,-439.084688,-439.083743,-439.128008,9
116268,OCC1OCCC1C#C,2.7682,76.88,-0.2478,0.0438,0.2916,0.159032,33.699,-422.992044,-422.982983,-422.982039,-423.026301,9
116269,OCC1OCCC1C#N,4.4269,72.07,-0.2701,0.0232,0.2933,0.148734,31.692,-439.098867,-439.090096,-439.089152,-439.133812,9
116270,OCC1OCOC1C#C,1.3228,69.28,-0.2571,0.0211,0.2782,0.134861,32.146,-458.912079,-458.90311,-458.902166,-458.946812,9
116271,OCC1OCOC1C#N,2.6429,64.17,-0.2743,-0.0019,0.2724,0.124538,30.115,-475.016531,-475.007986,-475.007042,-475.05121,9
116272,CCC1CCCC1C=O,2.8526,85.97,-0.243,-0.0172,0.2258,0.20598,35.757,-388.322931,-388.31324,-388.312296,-388.358428,9
116273,CCC1CCCN1C=O,4.2394,83.85,-0.2349,0.0299,0.2648,0.195484,34.554,-404.397791,-404.388415,-404.38747,-404.432496,9
116274,CCC1CCOC1C=O,3.1912,78.3,-0.2361,-0.0256,0.2106,0.181873,34.138,-424.24231,-424.232796,-424.231852,-424.277417,9
116275,CCC1COCC1C=O,2.3839,78.71,-0.2444,-0.0236,0.2208,0.181914,34.171,-424.241184,-424.231618,-424.230673,-424.276628,9
116276,CCC1OCCC1C=O,2.3594,79.53,-0.2458,-0.0226,0.2232,0.182015,34.155,-424.247464,-424.237977,-424.237033,-424.282868,9
116277,CCC1OCOC1C=O,3.1311,72.03,-0.247,-0.0304,0.2166,0.157725,32.533,-460.168591,-460.159282,-460.158338,-460.203765,9
116278,COC1CCCC1C=O,3.3547,79.3,-0.2395,-0.0139,0.2256,0.18205,34.115,-424.240488,-424.230901,-424.229956,-424.276465,9
116279,COC1CCOC1C=O,4.3703,72.09,-0.236,-0.0118,0.2242,0.158055,32.323,-460.157624,-460.148525,-460.147581,-460.192607,9
116280,COC1COCC1C=O,2.8588,72.86,-0.2469,-0.0188,0.2281,0.158184,32.301,-460.156461,-460.147232,-460.146287,-460.192302,9
116281,COC1OCCC1C=O,2.6543,72.65,-0.2483,-0.0222,0.2262,0.158458,32.411,-460.172965,-460.163652,-460.162708,-460.208326,9
116282,OCC1CCCC1C=O,1.7303,78.98,-0.2467,-0.0216,0.2251,0.182517,34.486,-424.244098,-424.23463,-424.233686,-424.279395,9
116283,OCC1CCCN1C=O,4.9425,76.77,-0.2317,0.0356,0.2673,0.171882,33.372,-440.319532,-440.3103,-440.309356,-440.354542,9
116284,OCC1CCOC1C=O,3.4579,71.39,-0.2493,-0.0335,0.2159,0.158304,33.067,-460.164404,-460.155123,-460.154179,-460.199531,9
116285,OCC1COCC1C=O,1.2652,71.85,-0.2477,-0.0267,0.2209,0.158723,32.74,-460.162383,-460.153165,-460.15222,-460.197496,9
116286,OCC1OCCC1C=O,3.4458,72.28,-0.2524,-0.0297,0.2226,0.158953,32.584,-460.168837,-460.159728,-460.158784,-460.204214,9
116287,OCC1OCOC1C=O,2.648,64.67,-0.2595,-0.0417,0.2177,0.134638,31.149,-496.092237,-496.083328,-496.082384,-496.127117,9
116288,CCC1CCCC1CC,0.0759,95.81,-0.2924,0.0801,0.3725,0.253368,39.485,-353.584994,-353.574578,-353.573634,-353.620919,9
116289,CCC1CCCC1CO,1.2956,88.17,-0.2612,0.0767,0.338,0.22985,38.309,-389.50685,-389.496535,-389.49559,-389.542531,9
116290,CCC1CCCC1OC,1.0063,89.08,-0.2453,0.0769,0.3221,0.229187,37.942,-389.505157,-389.494737,-389.493793,-389.541788,9
116291,CCC1CCOC1CC,1.2526,89.09,-0.2446,0.0816,0.3262,0.229432,37.876,-389.510604,-389.500364,-389.49942,-389.546566,9
116292,CCC1CCOC1CO,2.6069,81.54,-0.2518,0.0795,0.3313,0.206628,36.217,-425.432916,-425.423164,-425.42222,-425.468364,9
116293,CCC1CCOC1OC,0.6026,82.08,-0.2537,0.0847,0.3384,0.20571,36.211,-425.438786,-425.428763,-425.427819,-425.474158,9
116294,CCC1COCC1CC,1.6113,88.35,-0.2462,0.0765,0.3227,0.229684,37.76,-389.504559,-389.494337,-389.493393,-389.54161,9
116295,CCC1COCC1CO,2.1203,81.31,-0.2394,0.076,0.3154,0.206013,36.585,-425.427129,-425.417083,-425.416139,-425.462569,9
116296,CCC1COCC1OC,1.9205,82.25,-0.2394,0.0769,0.3163,0.205178,36.328,-425.423346,-425.413187,-425.412243,-425.459283,9
116297,CCC1OCCC1CO,1.0215,81.82,-0.2444,0.0764,0.3209,0.205977,36.654,-425.432666,-425.42262,-425.421675,-425.468167,9
116298,CCC1OCCC1OC,2.2271,82.79,-0.2425,0.0807,0.3232,0.205236,36.285,-425.427704,-425.417685,-425.416741,-425.463457,9
116299,CCC1OCOC1CC,1.202,82.18,-0.2496,0.0876,0.3372,0.205357,36.344,-425.439823,-425.42982,-425.428875,-425.475237,9
116300,CCC1OCOC1CO,1.9487,74.58,-0.2516,0.0782,0.3298,0.182571,34.623,-461.362244,-461.35274,-461.351796,-461.396995,9
116301,COC1CCCC1CO,1.4152,82.07,-0.247,0.081,0.328,0.205734,36.7,-425.426325,-425.416214,-425.41527,-425.462301,9
116302,COC1CCCC1OC,1.3547,82.56,-0.2393,0.0751,0.3144,0.205175,36.336,-425.416878,-425.406714,-425.40577,-425.452758,9
116303,COC1CCOC1CO,3.6301,74.98,-0.2428,0.071,0.3138,0.182305,34.719,-461.350769,-461.341188,-461.340244,-461.385922,9
116304,COC1CCOC1OC,1.3639,75.6,-0.2509,0.0809,0.3317,0.181559,34.613,-461.348755,-461.338887,-461.337942,-461.384289,9
116305,COC1COCC1CO,2.8182,75.1,-0.2406,0.0764,0.3171,0.181828,35.027,-461.344239,-461.334312,-461.333368,-461.380148,9
116306,COC1COCC1OC,1.5068,75.85,-0.2424,0.0735,0.316,0.181101,34.729,-461.332462,-461.322543,-461.321599,-461.368074,9
116307,COC1OCCC1CO,1.1896,75.01,-0.256,0.0785,0.3345,0.182294,34.944,-461.35975,-461.349952,-461.349007,-461.394927,9
116308,OCC1CCCC1CO,2.331,81.46,-0.2621,0.076,0.3381,0.206426,36.984,-425.427782,-425.417778,-425.416834,-425.463296,9
116309,OCC1CCOC1CO,2.014,74.32,-0.2537,0.072,0.3257,0.183102,35.016,-461.354807,-461.345187,-461.344243,-461.389956,9
116310,OCC1COCC1CO,3.8223,74.3,-0.2425,0.0692,0.3117,0.182719,35.23,-461.346981,-461.337233,-461.336289,-461.382466,9
116311,OCC1OCOC1CO,1.4518,67.23,-0.2584,0.0774,0.3358,0.159381,33.149,-497.283069,-497.273904,-497.272959,-497.317627,9
116312,CCC1CCCC2CC12,0.1519,91.98,-0.2578,0.0804,0.3382,0.231557,35.981,-352.369416,-352.360357,-352.359413,-352.403059,9
116313,CCC1CCCC2OC12,1.678,85.07,-0.256,0.084,0.34,0.207538,34.323,-388.300458,-388.291642,-388.290698,-388.333977,9
116314,CCC1CCOC2CC12,1.4462,85.23,-0.237,0.082,0.319,0.207256,34.552,-388.286846,-388.27802,-388.277076,-388.320337,9
116315,CCC1COCC2CC12,1.29,84.84,-0.2424,0.0772,0.3197,0.207768,34.303,-388.285711,-388.276931,-388.275987,-388.319169,9
116316,CCC1COCC2CN12,1.2906,81.72,-0.2171,0.0776,0.2947,0.195671,33.529,-404.320719,-404.312045,-404.311101,-404.354062,9
116317,CCC1COCC2NC12,1.98,81.74,-0.239,0.0683,0.3073,0.196486,33.459,-404.330745,-404.322109,-404.321164,-404.364098,9
116318,CCC1COCC2OC12,1.0779,78.03,-0.2493,0.0821,0.3314,0.183595,32.734,-424.215288,-424.206722,-424.205777,-424.248647,9
116319,CCC1OCCC2CC12,1.2121,85.46,-0.2437,0.0819,0.3256,0.207573,34.371,-388.293826,-388.28504,-388.284096,-388.327223,9
116320,CCC1OCCC2NC12,2.4375,82.39,-0.2394,0.0704,0.3097,0.196175,33.522,-404.33567,-404.327041,-404.326097,-404.368943,9
116321,CCC1OCCC2OC12,2.1974,78.6,-0.2538,0.0838,0.3376,0.18333,32.781,-424.220216,-424.211664,-424.210719,-424.253478,9
116322,CCC1OCCN2CC12,0.4866,82.19,-0.2184,0.0877,0.3061,0.19573,33.458,-404.326159,-404.317501,-404.316557,-404.359499,9
116323,CCC1OCOC2CC12,1.7668,78.28,-0.248,0.0834,0.3314,0.183595,32.752,-424.216713,-424.208241,-424.207296,-424.249849,9
116324,COC1CCCC2CC12,1.1287,85.64,-0.2421,0.0784,0.3205,0.2077,34.318,-388.285277,-388.276442,-388.275498,-388.318848,9
116325,COC1CCCC2NC12,1.6489,82.42,-0.2371,0.0734,0.3105,0.1964,33.439,-404.329432,-404.320761,-404.319817,-404.362853,9
116326,COC1CCCC2OC12,2.6705,78.61,-0.2505,0.0785,0.329,0.183559,32.696,-424.214007,-424.205417,-424.204473,-424.247413,9
116327,COC1CCCN2CC12,1.9394,82.39,-0.2178,0.0792,0.297,0.195761,33.465,-404.317479,-404.308751,-404.307807,-404.35103,9
116328,COC1CCOC2CC12,1.7352,78.91,-0.2409,0.0802,0.321,0.183414,32.861,-424.201982,-424.193402,-424.192457,-424.23534,9
116329,COC1COCC2CC12,0.4357,78.47,-0.2357,0.0753,0.311,0.183833,32.701,-424.200244,-424.191634,-424.19069,-424.233762,9
116330,COC1COCC2NC12,1.6104,75.36,-0.2358,0.0681,0.3039,0.172429,31.895,-440.243592,-440.235124,-440.23418,-440.276977,9
116331,COC1COCC2OC12,1.6767,71.61,-0.2447,0.075,0.3197,0.159493,31.184,-460.127328,-460.118922,-460.117978,-460.16074,9
116332,COC1OCCC2CC12,0.4682,78.02,-0.2498,0.0823,0.3321,0.183903,32.719,-424.210144,-424.201602,-424.200657,-424.243307,9
116333,COC1OCCC2NC12,1.4367,74.75,-0.2412,0.0694,0.3106,0.172385,31.886,-440.246639,-440.238203,-440.237259,-440.279812,9
116334,COC1OCCC2OC12,1.6463,70.71,-0.2579,0.075,0.3329,0.159545,31.174,-460.12983,-460.121447,-460.120502,-460.163066,9
116335,COC1OCCN2CC12,1.0977,74.94,-0.2304,0.0878,0.3182,0.172181,31.725,-440.244457,-440.236112,-440.235168,-440.277393,9
116336,OCC1CCCC2CC12,1.1663,84.72,-0.2588,0.0786,0.3375,0.208208,34.674,-388.291411,-388.282603,-388.281659,-388.324769,9
116337,OCC1CCCC2CN12,1.1817,81.09,-0.2218,0.0772,0.2989,0.196586,33.695,-404.327028,-404.318468,-404.317524,-404.360091,9
116338,OCC1CCCC2OC12,0.7878,77.84,-0.2586,0.0765,0.3351,0.1841,33.051,-424.222105,-424.213515,-424.212571,-424.255404,9
116339,OCC1CCCN2CC12,1.8514,81.54,-0.2152,0.0758,0.291,0.196291,33.798,-404.324447,-404.315751,-404.314807,-404.357785,9
116340,OCC1CCOC2CC12,1.9799,78.02,-0.2374,0.0756,0.3129,0.183869,33.26,-424.208673,-424.200086,-424.199142,-424.24191,9
116341,OCC1COCC2CC12,2.5517,77.63,-0.2417,0.0735,0.3152,0.184414,32.975,-424.207514,-424.199001,-424.198057,-424.240658,9
116342,OCC1COCC2CN12,1.3086,74.04,-0.2214,0.0686,0.29,0.172594,32.11,-440.241372,-440.233046,-440.232102,-440.274305,9
116343,OCC1COCC2NC12,2.9099,74.52,-0.2391,0.0673,0.3063,0.173059,32.168,-440.252293,-440.243891,-440.242947,-440.285419,9
116344,OCC1COCC2OC12,1.5476,70.84,-0.2487,0.0683,0.317,0.160147,31.443,-460.136737,-460.128411,-460.127467,-460.169854,9
116345,OCC1OCCC2CC12,2.6272,77.87,-0.2509,0.0761,0.327,0.184776,32.677,-424.216902,-424.2086,-424.207656,-424.249762,9
116346,OCC1OCCC2NC12,3.4759,74.77,-0.2403,0.0653,0.3056,0.173323,31.872,-440.25862,-440.250445,-440.249501,-440.291416,9
116347,OCC1OCCC2OC12,3.17,71.04,-0.2572,0.0782,0.3355,0.160441,31.143,-460.142662,-460.134558,-460.133613,-460.175455,9
116348,OCC1OCCN2CC12,1.4252,74.68,-0.2264,0.0796,0.306,0.172866,31.797,-440.248531,-440.240336,-440.239391,-440.281378,9
116349,OCC1OCOC2CC12,1.7405,70.8,-0.2549,0.0797,0.3345,0.160667,31.134,-460.139144,-460.13111,-460.130166,-460.17183,9
116350,CC1=CCCCC1CO,1.4483,88.67,-0.2223,0.0363,0.2586,0.206674,36.471,-388.31146,-388.301937,-388.300993,-388.345605,9
116351,CC1=CCCOC1CO,2.5112,81.53,-0.2387,0.0199,0.2586,0.18306,34.623,-424.235926,-424.226841,-424.225897,-424.269665,9
116352,CC1=CCOCC1CO,2.6924,81.38,-0.234,0.0254,0.2594,0.182742,34.883,-424.227744,-424.218488,-424.217544,-424.261665,9
116353,CCC1CCCC=C1C,0.215,95.71,-0.2245,0.0341,0.2586,0.230232,37.698,-352.389695,-352.379993,-352.379049,-352.423994,9
116354,CCC1COCC=C1C,1.4321,88.57,-0.2322,0.0273,0.2595,0.206145,36.18,-388.305996,-388.296491,-388.295547,-388.340219,9
116355,CCC1OCCC=C1C,1.0706,89.17,-0.2329,0.0272,0.2601,0.205879,36.322,-388.312288,-388.302733,-388.301789,-388.346537,9
116356,COC1CCCC=C1C,1.139,89.18,-0.2278,0.0282,0.256,0.205981,36.217,-388.307439,-388.297807,-388.296863,-388.34196,9
116357,COC1COCC=C1C,0.667,82.07,-0.2346,0.0212,0.2558,0.181877,34.741,-424.222037,-424.212555,-424.211611,-424.256619,9
116358,COC1OCCC=C1C,1.2627,82.39,-0.239,0.021,0.2601,0.182053,34.601,-424.233027,-424.223677,-424.222733,-424.267198,9
116359,COC1OCCN=C1N,1.7317,75.0,-0.2224,0.0252,0.2476,0.160396,33.013,-456.346083,-456.337264,-456.33632,-456.379646,9
116360,CCC1CC=CCCO1,0.8175,88.06,-0.2314,0.0213,0.2527,0.20657,35.523,-388.303353,-388.294018,-388.293074,-388.337627,9
116361,CCC1CCCC=CC1,0.309,94.52,-0.2326,0.0242,0.2568,0.230729,37.012,-352.378387,-352.368811,-352.367866,-352.412847,9
116362,CCC1CCCN=CO1,2.2786,84.37,-0.2385,0.0207,0.2591,0.19527,34.459,-404.367066,-404.357853,-404.356908,-404.401453,9
116363,CCC1CCOC=NC1,2.3216,83.95,-0.2359,0.0228,0.2588,0.195531,34.376,-404.360584,-404.351306,-404.350361,-404.395323,9
116364,CCC1CN=COCO1,1.688,76.79,-0.2434,0.0162,0.2595,0.171755,32.66,-440.292588,-440.283733,-440.282789,-440.326536,9
116365,CCC1COCC=CC1,1.2271,88.22,-0.239,0.0251,0.2641,0.206758,35.357,-388.294562,-388.285229,-388.284285,-388.328951,9
116366,CCC1OCCN=CO1,1.5593,77.48,-0.2441,0.0152,0.2593,0.171538,32.707,-440.296286,-440.287476,-440.286532,-440.330125,9
116367,COC1CC=CCCO1,1.5076,81.31,-0.238,0.0191,0.2571,0.182947,33.697,-424.225242,-424.216217,-424.215273,-424.259253,9
116368,COC1CCCC=CC1,0.8363,87.9,-0.2329,0.02,0.2529,0.20685,35.356,-388.29594,-388.286611,-388.285667,-388.330236,9
116369,COC1CCCN=CO1,2.0527,77.57,-0.2425,0.0239,0.2664,0.171523,32.758,-440.285294,-440.276303,-440.275358,-440.319846,9
116370,COC1CCOC=NC1,1.8854,77.22,-0.2343,0.0169,0.2511,0.171558,32.78,-440.276439,-440.267396,-440.266452,-440.310909,9
116371,COC1COCC=CC1,0.2732,81.46,-0.2391,0.0214,0.2605,0.182816,33.766,-424.210797,-424.201672,-424.200728,-424.245096,9
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116376,OCC1CN=COCO1,0.9021,69.38,-0.2492,0.0082,0.2574,0.148838,31.013,-476.214394,-476.205997,-476.205053,-476.247799,9
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116378,OCC1OCCN=CO1,1.7378,70.08,-0.2512,0.0087,0.2598,0.148364,31.109,-476.21515,-476.206718,-476.205774,-476.248662,9
116379,CCC1CCCCC1=O,2.7961,85.73,-0.2336,-0.0103,0.2233,0.206968,35.424,-388.342973,-388.333708,-388.332763,-388.377016,9
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116382,CCC1CCCOC1=O,4.1762,79.05,-0.2566,0.0101,0.2668,0.183575,33.642,-424.280603,-424.271603,-424.270658,-424.314772,9
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116385,CCC1COCCC1=O,1.4572,78.88,-0.2417,-0.0181,0.2235,0.183144,33.802,-424.259205,-424.250204,-424.24926,-424.293085,9
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116387,CCC1COCOC1=O,3.2295,71.51,-0.2644,0.003,0.2674,0.159944,31.812,-460.20204,-460.193339,-460.192395,-460.235944,9
116388,CCC1NCCNC1=O,3.6426,80.14,-0.2278,0.0321,0.2599,0.18508,33.974,-420.448112,-420.439109,-420.438165,-420.482163,9
116389,CCC1NCCOC1=N,3.0464,80.92,-0.2332,0.0236,0.2568,0.184501,33.815,-420.417261,-420.408293,-420.407349,-420.451342,9
116390,CCC1NCCOC1=O,4.3641,76.06,-0.2398,0.0128,0.2526,0.172207,32.95,-440.319414,-440.310546,-440.309602,-440.353508,9
116391,CCC1OCCCC1=O,2.6791,79.28,-0.2296,-0.0198,0.2098,0.182557,34.069,-424.259923,-424.250809,-424.249864,-424.29413,9
116392,CCC1OCCNC1=O,3.407,76.43,-0.2347,0.0268,0.2615,0.172161,33.26,-440.328661,-440.319712,-440.318768,-440.362703,9
116393,CCC1OCCOC1=N,2.6495,77.35,-0.254,0.0177,0.2717,0.171604,33.068,-440.297795,-440.2889,-440.287956,-440.331868,9
116394,CCC1OCCOC1=O,3.4747,72.42,-0.2518,0.0066,0.2584,0.15934,32.19,-460.199599,-460.190807,-460.189863,-460.233654,9
116395,CCC1OCOCC1=O,1.8828,71.88,-0.2374,-0.0324,0.2051,0.158675,32.393,-460.178759,-460.169895,-460.168951,-460.21295,9
116396,CCN1CCCCC1=O,3.6415,83.24,-0.2297,0.0362,0.2659,0.196211,34.3,-404.407083,-404.397885,-404.396941,-404.441753,9
116397,CCN1CCCNC1=O,3.9298,80.13,-0.2241,0.0626,0.2867,0.185026,33.922,-420.465947,-420.456727,-420.455783,-420.500696,9
116398,CCN1CCCOC1=O,4.9457,76.02,-0.2373,0.0572,0.2945,0.172574,32.556,-440.340284,-440.331396,-440.330452,-440.374471,9
116399,CCN1CCNCC1=O,3.5749,79.45,-0.2133,0.0334,0.2467,0.184968,33.683,-420.442865,-420.433765,-420.432821,-420.477475,9
116400,CCN1CCOCC1=O,3.489,76.24,-0.2332,0.0293,0.2625,0.172156,32.781,-440.321537,-440.312582,-440.311638,-440.355965,9
116401,CNC1CCCOC1=O,4.6688,76.07,-0.2232,0.0097,0.2329,0.172286,32.958,-440.314186,-440.30532,-440.304376,-440.348143,9
116402,CNC1COCOC1=N,2.4545,73.06,-0.2378,0.0203,0.2581,0.161148,31.964,-456.33526,-456.326548,-456.325604,-456.36903,9
116403,CNC1COCOC1=O,4.0735,68.59,-0.2301,0.0015,0.2316,0.148572,31.211,-476.233588,-476.224959,-476.224015,-476.267423,9
116404,COC1CCCCC1=O,2.9275,79.29,-0.2275,-0.0146,0.2129,0.182966,33.835,-424.255798,-424.246768,-424.245824,-424.289639,9
116405,COC1CCCNC1=O,3.5407,76.7,-0.227,0.0232,0.2502,0.172483,33.054,-440.322203,-440.313285,-440.312341,-440.356177,9
116406,COC1CCCOC1=N,2.1501,76.69,-0.2548,0.0201,0.2749,0.172245,32.856,-440.293423,-440.284475,-440.283531,-440.327522,9
116407,COC1CCCOC1=O,3.8381,72.58,-0.2444,0.0039,0.2483,0.159558,32.11,-460.19325,-460.184472,-460.183528,-460.227167,9
116408,COC1CCNCC1=O,3.4337,76.13,-0.2218,-0.0174,0.2044,0.171585,33.158,-440.28961,-440.280693,-440.279749,-440.323352,9
116409,COC1CCOCC1=O,2.8374,72.44,-0.2292,-0.0268,0.2024,0.158819,32.348,-460.167021,-460.158192,-460.157248,-460.200795,9
116410,COC1COCCC1=O,1.6856,72.45,-0.2345,-0.0223,0.2122,0.159064,32.27,-460.170606,-460.161806,-460.160862,-460.204335,9
116411,COC1COCOC1=N,1.4579,69.51,-0.2646,0.0099,0.2745,0.14838,31.142,-476.214143,-476.205529,-476.204585,-476.247864,9
116412,COC1COCOC1=O,2.5252,65.17,-0.2531,-0.005,0.2481,0.135891,30.385,-496.113862,-496.105366,-496.104422,-496.147588,9
116413,COC1OCCCC1=O,2.9136,71.61,-0.2361,-0.0232,0.2128,0.158887,32.482,-460.175413,-460.16637,-460.165426,-460.209859,9
116414,COC1OCCNC1=N,3.502,74.18,-0.2278,0.0308,0.2586,0.160345,32.874,-456.338886,-456.32984,-456.328896,-456.373021,9
116415,COC1OCCNC1=O,3.905,69.01,-0.2418,0.0201,0.262,0.148284,31.866,-476.242946,-476.234072,-476.233128,-476.276934,9
116416,COC1OCCOC1=N,3.0678,70.28,-0.2632,0.0166,0.2798,0.148112,31.323,-476.216625,-476.20795,-476.207006,-476.250423,9
116417,COC1OCCOC1=O,4.2495,65.14,-0.2638,-0.0008,0.263,0.135888,30.452,-496.116185,-496.107626,-496.106682,-496.14989,9
116418,OCC1CCCCC1=O,3.7633,78.41,-0.2441,-0.0247,0.2194,0.184367,33.387,-424.268697,-424.260059,-424.259114,-424.302029,9
116419,OCC1CCCNC1=O,5.2935,75.77,-0.2448,0.0171,0.2619,0.17403,32.344,-440.338151,-440.329715,-440.328771,-440.371443,9
116420,OCC1CCCOC1=N,4.425,76.66,-0.2446,0.0089,0.2535,0.1733,32.277,-440.308276,-440.299861,-440.298917,-440.34159,9
116421,OCC1CCCOC1=O,5.0251,71.73,-0.2565,-0.0019,0.2545,0.161004,31.509,-460.208155,-460.199798,-460.198854,-460.241566,9
116422,OCC1CCNCC1=O,4.0227,75.27,-0.2315,-0.0273,0.2042,0.172844,32.763,-440.303214,-440.294652,-440.293708,-440.336554,9
116423,OCC1CCOCC1=O,2.8691,71.63,-0.2413,-0.0364,0.2049,0.160026,31.969,-460.180656,-460.172181,-460.171236,-460.214032,9
116424,OCC1COCCC1=O,2.6706,71.53,-0.2514,-0.0327,0.2187,0.160416,31.823,-460.183728,-460.175325,-460.174381,-460.216946,9
116425,OCC1COCOC1=N,3.2541,69.13,-0.2526,-0.0003,0.2523,0.149581,30.565,-476.229088,-476.220966,-476.220022,-476.262201,9
116426,OCC1COCOC1=O,4.1374,64.47,-0.2636,-0.0083,0.2552,0.137138,29.826,-496.126996,-496.118879,-496.117935,-496.160432,9
116427,OCC1NCCCC1=O,1.9186,75.68,-0.2208,-0.0133,0.2075,0.172201,33.434,-440.30283,-440.293946,-440.293002,-440.336521,9
116428,OCC1NCCNC1=O,4.2135,72.5,-0.233,0.019,0.252,0.162339,31.923,-456.370896,-456.362491,-456.361547,-456.404173,9
116429,OCC1NCCOC1=N,3.6134,73.44,-0.2378,0.0096,0.2475,0.161743,31.773,-456.341369,-456.333022,-456.332078,-456.37457,9
116430,OCC1NCCOC1=O,4.3198,68.52,-0.2432,0.0016,0.2447,0.14927,31.093,-476.241382,-476.23303,-476.232086,-476.274839,9
116431,OCC1OCCCC1=O,3.9213,71.78,-0.2382,-0.0279,0.2103,0.159614,32.459,-460.181802,-460.173124,-460.17218,-460.215506,9
116432,OCC1OCCNC1=O,4.9537,68.98,-0.2434,0.0196,0.263,0.149205,31.657,-476.250446,-476.241922,-476.240978,-476.284037,9
116433,OCC1OCCOC1=N,4.0871,69.96,-0.263,0.0106,0.2736,0.148602,31.495,-476.220017,-476.211538,-476.210594,-476.253631,9
116434,OCC1OCCOC1=O,4.4705,65.12,-0.2615,-0.0009,0.2605,0.136326,30.612,-496.120978,-496.112596,-496.111652,-496.154608,9
116435,OCC1OCOCC1=O,2.5395,64.54,-0.2455,-0.0401,0.2054,0.135606,30.843,-496.099958,-496.091482,-496.090538,-496.133807,9
116436,CC1CCCCC1CO,1.2738,88.13,-0.2609,0.0789,0.3398,0.230675,37.808,-389.514036,-389.504329,-389.503385,-389.54808,9
116437,CC1CCCOC1CO,2.514,81.23,-0.251,0.0766,0.3277,0.207198,35.863,-425.439488,-425.430248,-425.429304,-425.473122,9
116438,CC1CCOCC1CO,2.5938,81.17,-0.2385,0.074,0.3124,0.206766,36.24,-425.430659,-425.421178,-425.420234,-425.464605,9
116439,CC1COCCC1CO,1.9887,81.36,-0.2425,0.0759,0.3184,0.206818,36.119,-425.432764,-425.423331,-425.422387,-425.466644,9
116440,CC1COCOC1CO,1.5843,74.1,-0.2576,0.081,0.3386,0.183594,34.034,-461.363194,-461.354287,-461.353343,-461.396581,9
116441,CC1OCCCC1CO,2.0075,81.27,-0.2407,0.075,0.3157,0.206644,36.387,-425.433665,-425.424187,-425.423243,-425.467568,9
116442,CC1OCCOC1CO,1.7126,74.42,-0.2404,0.0799,0.3203,0.183269,34.383,-461.356667,-461.347704,-461.34676,-461.390065,9
116443,CC1OCOCC1CO,1.4917,73.83,-0.2573,0.0728,0.3301,0.183429,34.266,-461.361077,-461.352016,-461.351072,-461.39515,9
116444,CCC1CCCCC1C,0.0378,95.29,-0.281,0.0793,0.3603,0.254006,39.122,-353.592114,-353.58215,-353.581206,-353.626504,9
116445,CCC1CCCCC1O,1.5526,88.19,-0.2544,0.0635,0.3178,0.230438,37.952,-389.520689,-389.510931,-389.509987,-389.554938,9
116446,CCC1CCCOC1C,1.2956,88.34,-0.2387,0.0805,0.3192,0.230073,37.673,-389.512344,-389.502622,-389.501677,-389.546547,9
116447,CCC1CCOCC1C,1.3317,88.48,-0.2423,0.0817,0.3239,0.230194,37.419,-389.511014,-389.501326,-389.500382,-389.545204,9
116448,CCC1CCOCC1O,1.7066,81.31,-0.2462,0.078,0.3242,0.20709,35.833,-425.440452,-425.431206,-425.430262,-425.474224,9
116449,CCC1COCCC1C,1.379,88.29,-0.2389,0.078,0.3169,0.230093,37.582,-389.50905,-389.499288,-389.498344,-389.543383,9
116450,CCC1COCCC1O,1.9615,81.57,-0.2372,0.065,0.3022,0.206647,36.276,-425.438309,-425.428824,-425.42788,-425.472437,9
116451,CCC1COCOC1C,2.0313,80.88,-0.2538,0.0766,0.3304,0.206621,35.851,-425.435028,-425.425633,-425.424689,-425.468997,9
116452,CCC1OCCCC1C,1.1311,88.73,-0.2412,0.0809,0.3221,0.230074,37.521,-389.516508,-389.506829,-389.505885,-389.550576,9
116453,CCC1OCCCC1O,1.7325,81.56,-0.2446,0.0771,0.3217,0.206887,35.989,-425.445543,-425.436262,-425.435318,-425.479309,9
116454,CCC1OCCOC1C,0.2264,81.86,-0.2309,0.0861,0.317,0.206167,36.04,-425.434629,-425.425213,-425.424269,-425.468488,9
116455,CCC1OCOCC1C,1.6492,81.51,-0.2553,0.0838,0.339,0.206555,35.637,-425.440893,-425.431566,-425.430622,-425.474695,9
116456,CCC1OCOCC1O,1.7909,74.4,-0.2487,0.0825,0.3312,0.183081,34.299,-461.369469,-461.360427,-461.359483,-461.403112,9
116457,CN1CCOCC1CO,2.1634,78.61,-0.2327,0.0787,0.3114,0.195966,34.426,-441.470139,-441.461224,-441.46028,-441.503561,9
116458,COC1CCCCC1C,0.9836,88.77,-0.2459,0.0763,0.3222,0.230171,37.399,-389.513372,-389.503651,-389.502707,-389.547642,9
116459,COC1CCCCC1O,1.6554,82.06,-0.242,0.0678,0.3098,0.20639,36.324,-425.435261,-425.425682,-425.424738,-425.46949,9
116460,COC1CCCOC1C,2.141,82.28,-0.2354,0.0749,0.3103,0.205887,35.936,-425.432373,-425.422836,-425.421892,-425.46662,9
116461,COC1CCOCC1C,1.7069,82.05,-0.2487,0.0818,0.3305,0.206322,35.791,-425.428476,-425.418997,-425.418052,-425.462609,9
116462,COC1CCOCC1O,2.7509,74.89,-0.2471,0.0747,0.3218,0.183113,34.19,-461.352955,-461.343926,-461.342981,-461.38667,9
116463,COC1COCCC1C,1.3812,82.25,-0.2363,0.0775,0.3138,0.206054,35.796,-425.428793,-425.419243,-425.418299,-425.4633,9
116464,COC1COCCC1O,1.6659,75.1,-0.2333,0.065,0.2983,0.182521,34.773,-461.350134,-461.34077,-461.339826,-461.384329,9
116465,COC1COCOC1C,2.4732,75.24,-0.2429,0.0754,0.3183,0.182295,34.039,-461.353382,-461.344191,-461.343247,-461.387425,9
116466,COC1OCCCC1C,1.4642,82.19,-0.2469,0.0847,0.3316,0.206367,35.785,-425.43906,-425.429609,-425.428665,-425.473011,9
116467,COC1OCCCC1O,2.01,75.25,-0.2481,0.0851,0.3331,0.183082,34.256,-461.367239,-461.358178,-461.357234,-461.400858,9
116468,COC1OCCOC1C,0.917,75.26,-0.2381,0.0861,0.3242,0.18227,34.32,-461.359588,-461.350344,-461.3494,-461.393482,9
116469,OCC1CCCCC1O,0.5175,81.03,-0.2541,0.064,0.3181,0.207046,36.671,-425.44303,-425.433511,-425.432567,-425.476983,9
116470,OCC1CCOCC1O,0.9629,74.18,-0.2474,0.078,0.3254,0.183668,34.561,-461.362554,-461.353527,-461.352583,-461.396119,9
116471,OCC1COCCC1O,1.0971,74.19,-0.248,0.0573,0.3053,0.183186,35.024,-461.359092,-461.34985,-461.348906,-461.392874,9
116472,OCC1OCCCC1O,2.7475,74.09,-0.2483,0.0698,0.3181,0.183976,34.388,-461.367832,-461.358987,-461.358043,-461.401104,9
116473,OCC1OCOCC1O,2.061,66.99,-0.2511,0.078,0.3291,0.160185,32.688,-497.291159,-497.282564,-497.28162,-497.324295,9
116474,CCC1CCCCC=C1,0.2878,94.89,-0.2325,0.0229,0.2554,0.230933,36.873,-352.378821,-352.369405,-352.368461,-352.412855,9
116475,CCC1CCCOC=N1,2.1287,84.85,-0.2388,0.0179,0.2567,0.195316,34.425,-404.364742,-404.355557,-404.354613,-404.399256,9
116476,CCC1CCOCC=C1,1.326,88.01,-0.2402,0.0109,0.251,0.206809,35.307,-388.294265,-388.285012,-388.284068,-388.328768,9
116477,CCC1COCCC=C1,0.9053,87.94,-0.2329,0.022,0.255,0.207197,35.132,-388.297012,-388.287788,-388.286844,-388.331392,9
116478,CCC1COCOC=N1,1.362,77.5,-0.2452,0.0122,0.2573,0.171905,32.541,-440.290127,-440.281336,-440.280392,-440.324085,9
116479,CCC1OCCCC=C1,1.1543,88.41,-0.2398,0.0149,0.2547,0.206526,35.456,-388.30075,-388.29143,-388.290486,-388.335841,9
116480,CCC1OCOCC=C1,1.9278,82.03,-0.2469,0.0143,0.2612,0.182841,33.675,-424.224236,-424.215217,-424.214273,-424.258527,9
116481,COC1CCCCC=C1,1.0821,87.96,-0.2376,0.0185,0.2561,0.206893,35.292,-388.294919,-388.28573,-388.284786,-388.328825,9
116482,COC1CCOCC=C1,1.7861,81.04,-0.2439,0.0061,0.25,0.182779,33.721,-424.209574,-424.200574,-424.19963,-424.243706,9
116483,COC1COCCC=C1,1.9932,81.13,-0.239,0.0038,0.2429,0.183118,33.488,-424.209273,-424.200289,-424.199344,-424.24348,9
116484,COC1OCCCC=C1,1.8551,81.22,-0.2444,0.0106,0.2551,0.182936,33.644,-424.221542,-424.212616,-424.211672,-424.255416,9
116485,OCC1CCCCC=C1,1.4027,87.85,-0.2305,0.0266,0.2571,0.207407,35.647,-388.300482,-388.291202,-388.290258,-388.334667,9
116486,OCC1CCCOC=N1,3.5881,77.54,-0.2454,0.0086,0.254,0.172708,32.443,-440.290702,-440.28211,-440.281165,-440.324346,9
116487,OCC1CCOCC=C1,1.5351,81.62,-0.2384,0.022,0.2605,0.183435,34.004,-424.216875,-424.20782,-424.206876,-424.251098,9
116488,OCC1COCCC=C1,1.9354,80.03,-0.2346,0.0137,0.2484,0.184233,33.66,-424.220183,-424.21135,-424.210405,-424.254134,9
116489,OCC1COCOC=N1,2.7214,70.12,-0.2521,0.0006,0.2527,0.149171,30.624,-476.214616,-476.206383,-476.205439,-476.247895,9
116490,OCC1OCCCC=C1,2.6672,80.94,-0.2496,0.0076,0.2572,0.183739,33.715,-424.224712,-424.215903,-424.214959,-424.258819,9
116491,OCC1OCOCC=C1,2.439,74.39,-0.2524,0.0062,0.2586,0.159995,31.985,-460.147534,-460.138994,-460.13805,-460.181279,9
116492,CCC1CCCCCC1,0.0459,95.55,-0.2906,0.0808,0.3713,0.254668,38.412,-353.58337,-353.573478,-353.572534,-353.618077,9
116493,CCC1CCCCCO1,1.1448,89.12,-0.2419,0.0815,0.3234,0.230543,36.972,-389.508121,-389.498457,-389.497513,-389.542688,9
116494,CCC1CCCCOC1,1.2498,88.99,-0.2411,0.0824,0.3234,0.230762,36.884,-389.501379,-389.491648,-389.490703,-389.536405,9
116495,CCC1CCCOCC1,1.2225,89.2,-0.2411,0.0847,0.3257,0.230738,36.829,-389.504205,-389.49463,-389.493686,-389.538548,9
116496,CCC1CCCOCO1,1.8068,82.05,-0.2521,0.0821,0.3342,0.207046,35.073,-425.434627,-425.425296,-425.424352,-425.469134,9
116497,CCC1CCOCCO1,0.6624,82.55,-0.24,0.0851,0.3251,0.206596,35.37,-425.427211,-425.417873,-425.416928,-425.461374,9
116498,CCC1CCOCOC1,2.257,81.89,-0.2522,0.0797,0.3318,0.207088,35.098,-425.428122,-425.418728,-425.417784,-425.462859,9
116499,CCC1COCCCO1,0.9115,82.36,-0.2402,0.0845,0.3247,0.206457,35.439,-425.424427,-425.41499,-425.414046,-425.458924,9
116500,CCC1COCCOC1,1.6753,82.46,-0.2422,0.0809,0.323,0.206802,35.218,-425.419456,-425.41009,-425.409146,-425.453879,9
116501,CCC1OCCCCO1,1.9504,82.29,-0.2486,0.0806,0.3293,0.206548,35.359,-425.438504,-425.429126,-425.428182,-425.472867,9
116502,COC1CCCCCC1,1.0923,88.82,-0.2437,0.0775,0.3212,0.230789,36.78,-389.500457,-389.490816,-389.489871,-389.534954,9
116503,COC1CCCCCO1,1.7255,82.34,-0.2487,0.0819,0.3306,0.206806,35.196,-425.429815,-425.420357,-425.419413,-425.464735,9
116504,COC1CCCCOC1,0.7442,82.24,-0.2366,0.0817,0.3183,0.206717,35.336,-425.417352,-425.407803,-425.406859,-425.452276,9
116505,COC1CCCOCC1,1.7172,82.58,-0.2408,0.0802,0.321,0.206825,35.2,-425.420521,-425.411162,-425.410218,-425.454825,9
116506,COC1CCOCCO1,0.606,75.73,-0.2455,0.0867,0.3321,0.182812,33.639,-461.348484,-461.339372,-461.338427,-461.38262,9
116507,COC1CCOCOC1,1.1845,75.16,-0.2484,0.082,0.3304,0.183149,33.512,-461.343535,-461.334372,-461.333428,-461.377954,9
116508,COC1COCCCO1,1.2225,75.86,-0.2447,0.0812,0.3258,0.182819,33.702,-461.347365,-461.338181,-461.337237,-461.381676,9
116509,COC1COCCOC1,0.904,75.71,-0.2406,0.0771,0.3177,0.182891,33.644,-461.334023,-461.324872,-461.323927,-461.368266,9
116510,C1CCCC(CC1)CO,1.2942,88.52,-0.2623,0.0781,0.3404,0.231399,37.085,-389.506036,-389.496414,-389.49547,-389.54038,9
116511,OCC1CCCCCO1,2.5916,81.7,-0.2524,0.0769,0.3293,0.207792,35.188,-425.432362,-425.423222,-425.422278,-425.466325,9
116512,OCC1CCCCOC1,2.4563,81.88,-0.2395,0.0748,0.3143,0.207431,35.542,-425.42378,-425.414383,-425.413439,-425.458099,9
116513,OCC1CCCOCC1,1.7268,82.04,-0.2403,0.0766,0.3169,0.207306,35.558,-425.426448,-425.417091,-425.416147,-425.460553,9
116514,OCC1CCCOCO1,2.0286,74.71,-0.2585,0.0783,0.3368,0.184258,33.331,-461.358209,-461.349404,-461.348459,-461.392017,9
116515,OCC1CCOCCO1,2.0882,75.18,-0.2504,0.0806,0.331,0.183791,33.613,-461.35096,-461.342132,-461.341188,-461.384536,9
116516,OCC1CCOCOC1,3.5308,74.85,-0.2514,0.0699,0.3214,0.183701,33.773,-461.350278,-461.341202,-461.340257,-461.384375,9
116517,OCC1COCCCO1,2.2194,74.95,-0.2471,0.078,0.3252,0.183697,33.661,-461.347605,-461.338709,-461.337765,-461.381377,9
116518,C1COCC(CO1)CO,2.8594,75.33,-0.2411,0.0689,0.31,0.183391,33.911,-461.340488,-461.331391,-461.330447,-461.374521,9
116519,C1CCOC(OC1)CO,3.6253,74.99,-0.2492,0.0738,0.323,0.183604,33.645,-461.358009,-461.349076,-461.348132,-461.391853,9
116520,CCN=C(C#N)N(C)C,2.9932,87.95,-0.2291,-0.037,0.192,0.168771,37.424,-399.341424,-399.330451,-399.329507,-399.37841,9
116521,CCN=C(C#N)N1CC1,3.0615,83.49,-0.257,-0.0504,0.2065,0.146611,33.367,-398.112655,-398.103135,-398.102191,-398.148065,9
116522,CCN=C(C(=O)C#C)N,2.1206,81.35,-0.2418,-0.0773,0.1645,0.133282,35.831,-417.991014,-417.980974,-417.98003,-418.026484,9
116523,CCN=C(C(=O)C#N)N,5.6521,76.61,-0.2622,-0.1038,0.1583,0.122496,34.233,-434.091562,-434.081688,-434.080743,-434.127309,9
116524,CCN=C(C(=O)C=O)N,4.9473,75.77,-0.2395,-0.1017,0.1377,0.1332,34.947,-455.162428,-455.15226,-455.151316,-455.198975,9
116525,CCN=C(N)C(=N)OC,1.4245,81.84,-0.2271,-0.0173,0.2098,0.169847,37.205,-436.473833,-436.463486,-436.462542,-436.509693,9
116526,CCC(=O)C(=NCC)N,1.8743,83.76,-0.2354,-0.0476,0.1878,0.180317,38.712,-420.443965,-420.433059,-420.432115,-420.480799,9
116527,CCN=C(C(=O)CO)N,3.942,77.1,-0.2459,-0.0629,0.183,0.157069,37.156,-456.3663,-456.355839,-456.354895,-456.402347,9
116528,CCN=C(C(=O)NC)N,1.7161,81.1,-0.2304,-0.0167,0.2137,0.170201,37.675,-436.516368,-436.505607,-436.504663,-436.552896,9
116529,CCN=C(C(=O)OC)N,1.0618,77.22,-0.2347,-0.0328,0.2018,0.157577,36.556,-456.379849,-456.369392,-456.368448,-456.415951,9
116530,CCN=C(N)C(O)C#C,3.6144,81.2,-0.241,0.0057,0.2467,0.156529,38.305,-419.167365,-419.156752,-419.155808,-419.20374,9
116531,CCN=C(N)C(O)C#N,3.9586,76.06,-0.2589,-0.0145,0.2444,0.146149,36.347,-435.273155,-435.262894,-435.26195,-435.309131,9
116532,CCN=C(C)N(C)C=O,3.443,87.69,-0.2414,-0.0133,0.2281,0.180639,37.654,-420.44245,-420.431714,-420.430769,-420.479833,9
116533,CCN=C(N)N(C)C=O,3.8716,82.77,-0.2351,-0.0049,0.2302,0.169746,37.306,-436.501501,-436.490943,-436.489999,-436.537712,9
116534,CCN=C(C)NC(=O)C,1.5455,87.72,-0.2391,-0.0044,0.2347,0.179869,38.324,-420.459385,-420.44821,-420.447265,-420.498024,9
116535,CCN=C(C)NC(=O)N,2.1141,83.79,-0.2347,0.0116,0.2463,0.169666,37.852,-436.52182,-436.511078,-436.510134,-436.559517,9
116536,CC[NH+]=C(N)CC([O-])=O,1.082,74.45,-0.19,0.042,0.232,0.156003,38.62,-456.400799,-456.389218,-456.388274,-456.440425,9
116537,CCN=C(N)NC(=O)C,0.9897,82.47,-0.2192,-0.0015,0.2177,0.169748,37.519,-436.523699,-436.513074,-436.512129,-436.560606,9
116538,CCN=C(C=O)N(C)C,2.6214,86.4,-0.2233,-0.0607,0.1625,0.179602,37.99,-420.405001,-420.394157,-420.393213,-420.441123,9
116539,CCN=C(C=O)N1CC1,2.0408,82.31,-0.235,-0.072,0.163,0.157303,34.151,-419.181338,-419.171699,-419.170755,-419.21646,9
116540,CCN=C(C(=O)C)NC,0.9217,85.65,-0.2162,-0.0519,0.1643,0.179882,38.69,-420.426203,-420.415172,-420.414227,-420.463219,9
116541,CCN=C(C(=O)N)NC,1.9007,81.8,-0.2159,-0.021,0.1949,0.169444,38.329,-436.502741,-436.49186,-436.490916,-436.539485,9
116542,CCN=C(N1CC1)OC,2.2937,83.58,-0.23,0.0384,0.2684,0.181073,36.07,-420.378857,-420.368565,-420.367621,-420.415249,9
116543,CCC(=NCC)NC=O,1.7235,86.9,-0.246,-0.0153,0.2307,0.181448,37.043,-420.44746,-420.436881,-420.435936,-420.484861,9
116544,CCN=C(CO)NC=O,4.7548,78.25,-0.2279,-0.0152,0.2128,0.157163,36.043,-456.360565,-456.350125,-456.349181,-456.397348,9
116545,CCN=C(NC)NC=O,2.1983,82.38,-0.2221,-0.0029,0.2193,0.170318,36.628,-436.493442,-436.482968,-436.482024,-436.529591,9
116546,CCN=C(NC=O)OC,2.3393,78.77,-0.2443,-0.0126,0.2318,0.157629,35.409,-456.367784,-456.357424,-456.35648,-456.404655,9
116547,CCN=C(C#N)NC=N,2.5446,82.57,-0.2517,-0.0548,0.1969,0.134998,34.143,-414.197095,-414.187127,-414.186183,-414.233295,9
116548,CCN=C(C#C)NC=O,4.6882,82.94,-0.2421,-0.0456,0.1965,0.13311,34.885,-417.995682,-417.985587,-417.984643,-418.032269,9
116549,CCN=C(C=O)NC=N,3.3243,85.18,-0.2366,-0.0853,0.1513,0.146324,34.509,-435.281284,-435.271284,-435.27034,-435.317767,9
116550,CCN=C(C=O)NC=O,2.8563,77.62,-0.2391,-0.0899,0.1492,0.133681,33.461,-455.171928,-455.162085,-455.161141,-455.208428,9
116551,CCN=C1C(O)CN1C,2.6912,84.76,-0.2165,0.0309,0.2474,0.180798,36.873,-420.391017,-420.380435,-420.37949,-420.427624,9
116552,CCN=C1C(O)C2CN12,3.7377,80.08,-0.2366,0.0036,0.2402,0.158288,33.542,-419.153982,-419.144852,-419.143908,-419.188276,9
116553,CCN=C1C=CC(=O)N1,1.7521,83.32,-0.2577,-0.0767,0.181,0.136248,31.298,-418.06714,-418.05851,-418.057566,-418.101815,9
116554,CCN=C1C=CC(=O)O1,2.5526,80.02,-0.2725,-0.0872,0.1853,0.124237,29.721,-437.94522,-437.936986,-437.936042,-437.979267,9
116555,CCN=C1CC(O1)(C)C,2.5585,87.13,-0.2421,0.0349,0.2771,0.191783,37.66,-404.36788,-404.357599,-404.356655,-404.403907,9
116556,CCN=C1NC(C)C1O,2.4891,83.27,-0.23,0.0266,0.2566,0.180825,37.319,-420.401063,-420.390655,-420.389711,-420.437486,9
116557,CCN=C1OC(C)C1C,2.3445,86.62,-0.2431,0.0334,0.2765,0.192532,37.16,-404.362264,-404.351887,-404.350943,-404.398597,9
116558,CCN=C1OC(C)C1N,1.2029,83.0,-0.2391,0.0242,0.2633,0.18173,36.778,-420.406006,-420.395679,-420.394734,-420.442288,9
116559,CCN=C1OC(C)C1O,0.9144,79.38,-0.2554,0.0169,0.2723,0.168716,36.048,-440.285019,-440.274732,-440.273788,-440.321455,9
116560,CCN=C1OC(C)C=C1,3.0851,88.03,-0.2311,-0.026,0.2051,0.170196,33.969,-403.181469,-403.172173,-403.171229,-403.216886,9
116561,CCN=C1CC(O1)C#C,1.8771,83.4,-0.2524,0.01,0.2624,0.145519,33.795,-401.910277,-401.900852,-401.899907,-401.945882,9
116562,CCN=C1CC(O1)C#N,2.8962,78.0,-0.269,-0.0116,0.2574,0.135126,31.806,-418.013608,-418.004537,-418.003593,-418.048961,9
116563,CCN=C1CC(O1)C=O,3.0114,77.4,-0.2549,-0.0399,0.2149,0.145418,32.567,-439.086405,-439.076998,-439.076054,-439.122481,9
116564,CCN=C1CC(CC)O1,2.3481,87.31,-0.2442,0.0334,0.2776,0.192941,36.431,-404.361023,-404.350864,-404.34992,-404.397427,9
116565,CCN=C1CC(CO)O1,0.9006,79.85,-0.252,0.0244,0.2764,0.169822,34.858,-440.28196,-440.272193,-440.271249,-440.318055,9
116566,CCN=C1OC2(C)CC12,2.5017,84.69,-0.2445,0.0258,0.2703,0.169408,34.391,-403.129331,-403.120029,-403.119084,-403.164165,9
116567,CCN=C1CC2(O1)CC2,2.1609,84.77,-0.2382,0.0309,0.2691,0.169639,33.958,-403.133085,-403.123905,-403.122961,-403.168102,9
116568,CCN=C1OC2C(C)C12,2.143,83.58,-0.2455,0.0227,0.2681,0.169784,33.905,-403.122122,-403.11289,-403.111945,-403.157058,9
116569,CCN=C1OC2C(O)C12,1.8503,76.3,-0.2452,0.0142,0.2594,0.146344,32.442,-439.043934,-439.035143,-439.034199,-439.078455,9
116570,CCN=C1NC2CC12O,2.331,79.92,-0.2161,0.0172,0.2332,0.158026,34.44,-419.154863,-419.145688,-419.144744,-419.189242,9
116571,CCN=C1OC2CC12C,2.0939,83.81,-0.2458,0.0255,0.2713,0.16946,34.377,-403.125272,-403.115879,-403.114935,-403.160236,9
116572,CCN=C1OC2CC12N,1.122,80.19,-0.2391,0.0223,0.2614,0.158801,33.885,-419.169962,-419.160817,-419.159873,-419.204553,9
116573,CCN=C1OC2CC12O,1.402,76.7,-0.2452,0.0145,0.2597,0.145842,33.124,-439.044952,-439.035934,-439.03499,-439.079495,9
116574,CCN=C1OC2CC1C2,2.5555,83.4,-0.2416,0.0341,0.2758,0.172316,31.256,-403.141741,-403.13357,-403.132626,-403.175734,9
116575,CCN=C1CC2CC2O1,2.5917,82.61,-0.2378,0.0268,0.2646,0.171209,32.467,-403.155095,-403.146443,-403.145499,-403.189418,9
116576,CCN=C1NC2CC2O1,3.1252,79.47,-0.2158,0.0541,0.2698,0.160154,31.886,-419.205138,-419.196661,-419.195717,-419.239276,9
116577,CCN=C1NC2COC12,3.465,80.56,-0.2273,0.0137,0.2411,0.159365,31.823,-419.1655,-419.15684,-419.155895,-419.199742,9
116578,CCN=C1OC2CCC12,2.2417,83.0,-0.2433,0.0287,0.272,0.171198,32.197,-403.133758,-403.125027,-403.124083,-403.168461,9
116579,CCN=C1OC2CNC12,3.0058,80.02,-0.2338,0.0204,0.2541,0.159665,31.653,-419.166073,-419.157451,-419.156507,-419.200383,9
116580,CCN=C1OC2COC12,2.4142,76.28,-0.2504,0.0052,0.2556,0.147231,30.525,-439.046944,-439.038503,-439.037559,-439.081368,9
116581,CCN=C1CN=C(N1)C,3.3892,85.45,-0.2185,0.0057,0.2242,0.170495,34.929,-399.367184,-399.357416,-399.356472,-399.403367,9
116582,CCN=C1C(=O)C=CN1,5.8159,81.81,-0.2293,-0.0742,0.1551,0.135616,31.848,-418.040536,-418.031686,-418.030742,-418.074998,9
116583,CCN=C1CN=CN1C,1.3806,85.22,-0.2144,0.0,0.2144,0.170862,33.96,-399.356654,-399.34699,-399.346045,-399.392486,9
116584,CCN=C1NC=NC1C,2.9505,84.52,-0.2251,-0.004,0.2211,0.1708,34.584,-399.36043,-399.350806,-399.349862,-399.395834,9
116585,CCN=C1CC(=O)CO1,1.1525,76.47,-0.2505,-0.0416,0.2089,0.14587,32.354,-439.121456,-439.112266,-439.111322,-439.157869,9
116586,CCN=C1CCC(=O)N1,1.1264,81.56,-0.2475,-0.0058,0.2417,0.159736,32.873,-419.274729,-419.265535,-419.264591,-419.310556,9
116587,CCN=C1CCC(=O)O1,2.4764,76.99,-0.2604,-0.0085,0.2519,0.147276,31.721,-439.148943,-439.13997,-439.139026,-439.184674,9
116588,CCN=C1CNC(=O)N1,1.5394,77.47,-0.2428,0.0047,0.2475,0.148405,32.763,-435.333365,-435.324188,-435.323243,-435.368373,9
116589,CCN=C1CNC(=O)O1,3.2041,73.42,-0.2639,0.0009,0.2648,0.136143,31.334,-455.209122,-455.200146,-455.199202,-455.244428,9
116590,CCN=C1COC(=N)N1,0.9314,79.58,-0.2423,0.0033,0.2456,0.148223,32.277,-435.303588,-435.29461,-435.293666,-435.338463,9
116591,CCN=C1COC(=O)N1,2.7735,73.61,-0.2618,-0.008,0.2538,0.136266,31.087,-455.209025,-455.20025,-455.199306,-455.243973,9
116592,CCN=C1COC(=O)O1,3.1266,69.58,-0.2776,-0.0125,0.2652,0.124025,29.667,-475.082792,-475.074312,-475.073368,-475.11742,9
116593,CCN=C1NC(=N)CO1,0.4259,80.92,-0.2364,0.0073,0.2436,0.148434,32.217,-435.301057,-435.292056,-435.291112,-435.336518,9
116594,CCN=C1NC(=O)CO1,1.3967,75.42,-0.2498,-0.0073,0.2425,0.136402,31.063,-455.203969,-455.195237,-455.194293,-455.239118,9
116595,CCN=C1NCC(=O)N1,1.2987,78.76,-0.228,-0.0005,0.2275,0.148736,32.447,-435.324789,-435.315883,-435.314939,-435.359523,9
116596,CCN=C1OCC(C)=C1,3.5161,90.21,-0.2266,-0.0208,0.2057,0.169918,34.232,-403.184038,-403.174479,-403.173535,-403.220121,9
116597,CCN=C1C=C(CO1)N,5.0055,87.5,-0.2052,0.0004,0.2056,0.159374,34.101,-419.235855,-419.226577,-419.225633,-419.27095,9
116598,CCN=C1CC(C)CO1,2.9686,86.98,-0.2402,0.0328,0.273,0.193995,35.624,-404.381135,-404.371362,-404.370418,-404.416871,9
116599,CCN=C1CC(O)CO1,3.8394,79.43,-0.2409,0.0314,0.2723,0.170259,34.298,-440.303172,-440.293696,-440.292752,-440.339188,9
116600,CCN=C1CCC(C)O1,2.9872,86.36,-0.239,0.0328,0.2718,0.193954,35.64,-404.384552,-404.37481,-404.373866,-404.420309,9
116601,CCN=C1COC(C)O1,1.6521,79.12,-0.2512,0.0244,0.2756,0.16981,34.108,-440.306933,-440.297349,-440.296404,-440.342707,9
116602,CCN=C1NC(C)CO1,3.4274,83.63,-0.2154,0.0635,0.2788,0.183074,34.936,-420.434777,-420.425167,-420.424223,-420.470416,9
116603,CCN=C1NCC1(C)O,2.136,83.25,-0.2287,0.0301,0.2588,0.180416,37.795,-420.402557,-420.392096,-420.391152,-420.438601,9
116604,CCN=C1C(CO1)(C)C,2.0185,86.36,-0.2453,0.035,0.2803,0.192255,37.441,-404.359197,-404.348772,-404.347828,-404.395415,9
116605,CCN=C1OCC1(C)O,0.9647,79.22,-0.2513,0.0219,0.2732,0.168425,36.399,-440.283979,-440.273716,-440.272771,-440.32016,9
116606,CCN=C1NCC11CO1,3.5178,81.41,-0.2291,0.0116,0.2408,0.158201,33.412,-419.169243,-419.160044,-419.159099,-419.204029,9
116607,CCN=C1C2(CC2)CO1,2.1867,84.58,-0.2413,0.0286,0.2699,0.170353,33.588,-403.133084,-403.123859,-403.122915,-403.168192,9
116608,CCN=C1OCC11CN1,0.996,81.05,-0.2466,0.0149,0.2615,0.159271,32.605,-419.174184,-419.165151,-419.164207,-419.209095,9
116609,CCN=C1OCC11CO1,2.2078,77.45,-0.2559,0.0043,0.2602,0.146215,31.964,-439.05122,-439.042267,-439.041323,-439.086152,9
116610,CCN=C1OCC1C#C,1.747,82.11,-0.2527,0.0192,0.2719,0.145729,33.724,-401.90762,-401.89813,-401.897186,-401.943194,9
116611,CCN=C1OCC1C#N,3.7556,77.14,-0.2713,-0.0008,0.2706,0.135469,31.649,-418.012832,-418.003715,-418.002771,-418.048162,9
116612,CCN=C1CCN1C=O,1.7088,82.36,-0.2485,-0.023,0.2255,0.15888,33.097,-419.227596,-419.218259,-419.217314,-419.26255,9
116613,CCN=C1OCC1C=O,1.8891,77.1,-0.2558,-0.038,0.2178,0.1458,32.448,-439.088056,-439.078606,-439.077661,-439.124401,9
116614,CCN=C1NCC1OC,2.0482,83.81,-0.2188,0.0292,0.248,0.181103,36.285,-420.383179,-420.372814,-420.37187,-420.419654,9
116615,CCN=C1OCC1CC,1.9764,86.39,-0.2463,0.0306,0.2769,0.193215,36.274,-404.355903,-404.345669,-404.344725,-404.392496,9
116616,CCN=C1OCC1CO,2.2746,79.09,-0.2556,0.0191,0.2747,0.170592,34.266,-440.2795,-440.269893,-440.268948,-440.315187,9
116617,CCN=C1OCC1NC,2.3695,83.34,-0.2276,0.0267,0.2543,0.182055,35.476,-420.388443,-420.378392,-420.377448,-420.424645,9
116618,CCN=C1OCC1OC,1.2327,79.78,-0.2435,0.0182,0.2617,0.169293,34.659,-440.266464,-440.25649,-440.255546,-440.302665,9
116619,CCN=C1NCC2OC12,3.2757,79.33,-0.2223,0.0192,0.2415,0.15983,32.144,-419.197556,-419.188871,-419.187927,-419.231672,9
116620,CCN=C1OCC2CC12,2.8197,83.89,-0.238,0.0285,0.2665,0.171789,32.232,-403.158505,-403.149872,-403.148928,-403.192808,9
116621,CCN=C1OCC2CN12,3.5249,80.16,-0.2434,0.0304,0.2737,0.15991,31.313,-419.195106,-419.186587,-419.185643,-419.229328,9
116622,CCN=C1OCC2NC12,3.3392,80.53,-0.2366,0.0191,0.2557,0.160248,31.464,-419.195375,-419.18686,-419.185916,-419.22979,9
116623,CCN=C1OCC2OC12,2.8348,76.67,-0.2493,0.0054,0.2547,0.147446,30.691,-439.07723,-439.068819,-439.067875,-439.111547,9
116624,CCN=C1C(=CCO1)C,2.6569,87.69,-0.2293,-0.019,0.2102,0.17005,34.209,-403.184519,-403.174977,-403.174032,-403.220036,9
116625,CCN=C1CC=CCO1,2.495,84.78,-0.2382,0.0144,0.2526,0.171052,33.129,-403.165208,-403.156014,-403.155069,-403.200869,9
116626,CCN=C1C(=O)CCN1,5.0785,81.3,-0.2271,-0.0492,0.1779,0.159564,33.166,-419.237415,-419.228218,-419.227273,-419.272168,9
116627,CCN=C1C(=O)CCO1,4.0058,78.33,-0.2484,-0.0641,0.1843,0.146678,32.004,-439.11618,-439.107081,-439.106137,-439.151868,9
116628,CCN=C1OCOC1=N,3.5424,76.03,-0.2644,-0.0386,0.2259,0.135684,30.904,-455.162789,-455.153906,-455.152962,-455.198398,9
116629,CCN=C1C(=O)OCO1,4.2534,70.88,-0.2717,-0.0547,0.217,0.123701,29.902,-475.063121,-475.054451,-475.053506,-475.098347,9
116630,CCN=C1OCCC1C,2.7631,85.97,-0.2398,0.03,0.2697,0.194255,35.517,-404.379806,-404.370022,-404.369078,-404.415485,9
116631,CCN=C1OCCC1O,2.207,79.13,-0.2542,0.0223,0.2765,0.171203,33.829,-440.306126,-440.296819,-440.295875,-440.341774,9
116632,CCN=C1OCOC1C,1.2257,78.98,-0.2513,0.0226,0.274,0.170212,33.978,-440.303228,-440.293604,-440.29266,-440.338993,9
116633,CCN=C1C=CCCO1,2.9972,89.14,-0.2339,-0.0268,0.207,0.171637,32.888,-403.174543,-403.165659,-403.164715,-403.208988,9
116634,CCN=C1CCCCO1,2.6551,86.77,-0.2378,0.0243,0.2621,0.195503,34.379,-404.375226,-404.365959,-404.365015,-404.410625,9
116635,CCN=C1CCOCO1,1.417,79.39,-0.2462,0.0154,0.2616,0.171868,32.61,-440.297241,-440.288309,-440.287365,-440.332207,9
116636,CCN=C1CNCCO1,2.3673,83.28,-0.2222,0.0206,0.2427,0.184271,33.73,-420.410134,-420.400957,-420.400013,-420.445494,9
116637,CCN=C1COCCO1,2.3343,79.72,-0.2406,0.0178,0.2585,0.171445,32.853,-440.288168,-440.279101,-440.278157,-440.323564,9
116638,CNC=[NH+][C-](C#N)C#N,10.9989,93.04,-0.1816,-0.0479,0.1337,0.112216,33.228,-412.977086,-412.967165,-412.966221,-413.013055,9
116639,COC=NC(C#C)C#C,3.4853,82.47,-0.2569,0.0041,0.261,0.11943,35.385,-400.653088,-400.642815,-400.641871,-400.68963,9
116640,CC(C)(C#C)N=COC,3.1061,86.6,-0.2474,0.0153,0.2626,0.166097,39.19,-403.105778,-403.094738,-403.093794,-403.142669,9
116641,CC(C)(C#N)N=COC,5.8955,81.26,-0.2686,-0.002,0.2666,0.155868,37.12,-419.214491,-419.203794,-419.202849,-419.251183,9
116642,CC(C)(C=O)N=COC,3.9856,81.29,-0.2383,-0.0194,0.2189,0.166108,38.055,-440.290112,-440.279047,-440.278103,-440.32748,9
116643,CCC(C)(C)N=COC,2.6205,91.25,-0.2433,0.0269,0.2702,0.213512,41.744,-405.55173,-405.540024,-405.53908,-405.589293,9
116644,CC(C)(CO)N=COC,2.1825,83.85,-0.2456,0.0237,0.2693,0.189984,40.564,-441.475857,-441.464291,-441.463347,-441.513232,9
116645,COC=NC(C)C#CC,3.2349,88.27,-0.2416,0.0246,0.2663,0.167029,38.153,-403.120175,-403.108658,-403.107713,-403.159452,9
116646,CCN=CN(C)C(=O)C,3.1493,86.91,-0.2382,-0.01,0.2282,0.180592,37.723,-420.447623,-420.436921,-420.435976,-420.48391,9
116647,CCN=CN(C)C(=O)N,2.7028,82.6,-0.2311,0.0142,0.2453,0.170194,37.223,-436.512469,-436.502079,-436.501134,-436.548225,9
116648,CNC=[NH+]C(C)C([O-])=O,7.3379,79.39,-0.2316,0.0082,0.2398,0.157694,35.829,-456.388813,-456.378418,-456.377474,-456.42554,9
116649,COC=NC(C)C(C)=O,1.8681,80.48,-0.2307,-0.0167,0.214,0.166745,37.692,-440.29729,-440.286142,-440.285197,-440.334748,9
116650,COC=NC(C)C(N)=O,1.9524,76.84,-0.2294,0.0191,0.2485,0.156664,37.179,-456.370482,-456.359488,-456.358544,-456.408224,9
116651,COC=NC(C)C(C)C,2.6292,90.78,-0.2439,0.0255,0.2694,0.213992,41.25,-405.550279,-405.538588,-405.537644,-405.588007,9
116652,COC=NC(C)C(C)O,4.365,84.95,-0.2442,0.0118,0.256,0.19088,39.463,-441.484904,-441.473665,-441.472721,-441.522184,9
116653,COC=NC(C)C1CC1,2.906,87.99,-0.248,0.0199,0.268,0.191955,37.342,-404.331219,-404.320641,-404.319697,-404.368139,9
116654,COC=NC(C)C1CN1,4.0804,84.42,-0.2376,0.017,0.2546,0.180604,36.478,-420.371032,-420.360557,-420.359613,-420.407931,9
116655,COC=NC(C)C1CO1,3.1821,80.69,-0.2497,0.0172,0.2669,0.168019,35.724,-440.250089,-440.239736,-440.238792,-440.286888,9
116656,COC=NC(C)CC#C,2.3686,85.18,-0.2399,0.0242,0.2641,0.166984,38.108,-403.107938,-403.097019,-403.096075,-403.144821,9
116657,COC=NC(C)CC#N,3.1219,80.72,-0.2609,0.0096,0.2704,0.156699,35.914,-419.222498,-419.211916,-419.210972,-419.25965,9
116658,COC=NC(C)CC=O,5.6349,81.72,-0.2326,-0.0115,0.2211,0.166911,36.889,-440.285815,-440.274823,-440.273879,-440.323985,9
116659,CNC=NC(C=O)C#N,5.8449,74.7,-0.2384,-0.0362,0.2021,0.121499,33.832,-434.07982,-434.069419,-434.068475,-434.11717,9
116660,COC=NC(C=O)C#C,5.2618,76.73,-0.2469,-0.0365,0.2104,0.11947,34.36,-437.839164,-437.828788,-437.827844,-437.876435,9
116661,COC=NC(C=O)C#N,4.1555,70.86,-0.2649,-0.0459,0.2189,0.109023,32.329,-453.945245,-453.935261,-453.934317,-453.982179,9
116662,CCN=CN(C=N)C=N,0.8069,86.69,-0.2343,-0.0128,0.2215,0.159282,34.764,-415.397138,-415.387304,-415.386359,-415.432487,9
116663,CCN=CN(C=N)C=O,2.1531,80.96,-0.2539,-0.029,0.225,0.146671,33.886,-435.29452,-435.284802,-435.283858,-435.329941,9
116664,CCN=CN(C=O)C=O,5.812,76.52,-0.2561,-0.0435,0.2126,0.133254,33.379,-455.179915,-455.17009,-455.169146,-455.215647,9
116665,CNC=NC(C=O)C=O,4.0063,75.44,-0.2274,-0.0392,0.1882,0.131983,34.503,-455.154748,-455.14439,-455.143446,-455.191371,9
116666,CCC(N=COC)C#C,2.5297,86.29,-0.2486,0.019,0.2677,0.167019,38.084,-403.108995,-403.097946,-403.097002,-403.146269,9
116667,CCC(N=COC)C#N,5.7727,81.79,-0.2733,-0.0063,0.267,0.156618,35.99,-419.215821,-419.205134,-419.20419,-419.25317,9
116668,COC=NC(CN)C#N,5.4733,78.27,-0.2505,-0.0049,0.2456,0.146258,35.32,-435.258637,-435.248164,-435.24722,-435.295668,9
116669,COC=NC(CO)C#C,3.0889,78.19,-0.2508,0.0095,0.2603,0.143996,36.384,-439.031657,-439.021045,-439.020101,-439.068463,9
116670,COC=NC(CO)C#N,3.2049,73.32,-0.2709,-0.0066,0.2642,0.133745,34.333,-455.139672,-455.129412,-455.128468,-455.176288,9
116671,CCC(C=O)N=COC,2.5686,81.67,-0.2432,-0.0243,0.2189,0.166686,36.886,-440.287975,-440.276981,-440.276037,-440.325703,9
116672,CCN=CN(CC)C=O,3.9123,85.94,-0.2392,-0.0162,0.223,0.18081,37.062,-420.439911,-420.429258,-420.428314,-420.476916,9
116673,COC=NC(CO)C=O,3.88,74.2,-0.2477,-0.0278,0.2199,0.143957,34.915,-476.213073,-476.202627,-476.201683,-476.250214,9
116674,CCC(CC)N=COC,2.6535,91.14,-0.247,0.0233,0.2703,0.214117,40.706,-405.555869,-405.544065,-405.54312,-405.594232,9
116675,CCC(CO)N=COC,4.3717,84.21,-0.2455,0.0108,0.2563,0.191369,38.788,-441.479987,-441.468708,-441.467764,-441.517994,9
116676,COC=NC(CO)CO,1.283,75.49,-0.2392,0.0144,0.2536,0.169306,36.598,-477.402107,-477.391649,-477.390705,-477.438416,9
116677,COC=NC1(C)CC1C,2.9902,87.06,-0.2253,0.0165,0.2419,0.190883,38.572,-404.331864,-404.321002,-404.320058,-404.368472,9
116678,COC=NC1(C)CC1O,4.4783,82.91,-0.2237,0.0096,0.2334,0.167889,36.871,-440.260889,-440.250658,-440.249714,-440.296693,9
116679,CC1(CCC1)N=COC,2.732,87.5,-0.2407,0.0237,0.2645,0.192172,36.921,-404.335444,-404.325213,-404.324269,-404.371673,9
116680,CC1(COC1)N=COC,3.3132,79.94,-0.2428,0.0128,0.2556,0.168359,35.14,-440.253074,-440.243036,-440.242092,-440.289034,9
116681,CCC1(CC1)N=COC,2.8515,87.77,-0.2302,0.0191,0.2493,0.191475,37.885,-404.33092,-404.320228,-404.319284,-404.367843,9
116682,COC=NC1(CC1)CO,4.5566,80.89,-0.2415,0.0082,0.2497,0.168625,36.143,-440.254967,-440.244746,-440.243802,-440.291255,9
116683,COC=NC1(CC1)C#C,2.2601,85.12,-0.2263,0.0199,0.2461,0.144289,35.307,-401.89221,-401.882327,-401.881383,-401.92776,9
116684,COC=NC1(CC1)C#N,1.9624,79.95,-0.2483,0.0035,0.2518,0.134125,33.137,-418.000271,-417.990739,-417.989795,-418.035699,9
116685,COC=NC1(CC1)C=O,0.1942,80.45,-0.2331,-0.0202,0.2129,0.144791,33.918,-439.074059,-439.064341,-439.063397,-439.109605,9
116686,COC=NC12CC(C1)C2,2.9355,85.93,-0.2447,0.0167,0.2614,0.170644,32.428,-403.093307,-403.084489,-403.083545,-403.128,9
116687,COC=NC12CN(C1)C2,3.7065,81.77,-0.2314,0.0085,0.2399,0.159119,31.55,-419.117755,-419.109021,-419.108077,-419.152539,9
116688,COC=NC12CC1CC2,2.7169,87.63,-0.2162,0.0201,0.2363,0.169982,33.51,-403.112568,-403.103384,-403.10244,-403.147372,9
116689,COC=NC12CC1OC2,3.2037,79.7,-0.2201,0.0107,0.2308,0.145732,32.043,-439.023972,-439.014996,-439.014052,-439.058731,9
116690,COC=NC1C(C)C1C,2.6985,91.1,-0.2224,0.022,0.2444,0.19131,38.158,-404.334189,-404.323197,-404.322253,-404.371446,9
116691,COC=NC1C(C)C1O,4.4906,83.53,-0.2278,0.0069,0.2348,0.168055,36.476,-440.259224,-440.248719,-440.247775,-440.296099,9
116692,COC=NC1C(O)C1O,4.4908,76.28,-0.2192,0.0029,0.2221,0.145081,34.445,-476.181123,-476.171316,-476.170371,-476.217187,9
116693,COC=NC1C2CC1C2,2.8614,84.31,-0.2415,0.0197,0.2611,0.17084,32.049,-403.084608,-403.075828,-403.074884,-403.119385,9
116694,COC=NC1C2CC1N2,3.1871,80.85,-0.229,0.0124,0.2413,0.159305,31.4,-419.118694,-419.109971,-419.109026,-419.153487,9
116695,COC=NC1C2CC1O2,3.5432,79.48,-0.234,0.0088,0.2428,0.146147,31.033,-438.999715,-438.991048,-438.990104,-439.034323,9
116696,COC=NC1C2CCC12,2.901,82.79,-0.2305,0.0169,0.2475,0.170343,32.943,-403.103926,-403.094791,-403.093847,-403.138999,9
116697,COC=NC1C2COC12,1.6928,75.6,-0.2185,0.0202,0.2387,0.146444,31.311,-439.019558,-439.01075,-439.009806,-439.0541,9
116698,COC=NC1CC(=O)C1,5.1688,80.21,-0.2345,-0.0142,0.2203,0.144726,33.178,-439.083851,-439.074314,-439.07337,-439.11976,9
116699,COC=NC1CC(C)C1,2.8118,90.53,-0.2418,0.0224,0.2642,0.192403,36.476,-404.337324,-404.327045,-404.3261,-404.373872,9
116700,COC=NC1CC(O)C1,4.7756,82.31,-0.2382,0.012,0.2502,0.169622,34.544,-440.261981,-440.252369,-440.251425,-440.297743,9
116701,CN1CC(C1)N=COC,2.7213,83.94,-0.2188,0.0168,0.2355,0.180905,35.35,-420.365859,-420.355641,-420.354697,-420.402682,9
116702,COC=NC1CC1(C)C,2.7185,91.8,-0.2236,0.0222,0.2458,0.190869,38.508,-404.337792,-404.326969,-404.326025,-404.374438,9
116703,COC=NC1CC1(C)O,1.6558,84.24,-0.2272,0.0199,0.2471,0.167183,37.402,-440.262339,-440.251788,-440.250844,-440.298723,9
116704,CCN=CN1CC1C#N,2.3135,81.33,-0.2533,-0.0048,0.2485,0.146717,33.144,-398.109852,-398.100559,-398.099615,-398.144798,9
116705,COC=NC1CC1C#C,2.5412,82.21,-0.2268,0.0133,0.2401,0.14455,34.9,-401.887061,-401.877159,-401.876215,-401.922874,9
116706,COC=NC1CC1C#N,2.7834,77.18,-0.2506,0.0009,0.2515,0.134462,32.664,-417.996214,-417.986723,-417.985779,-418.031749,9
116707,COC=NC1CC1C=O,5.3923,81.9,-0.2325,-0.0094,0.2231,0.144767,33.606,-439.072387,-439.062578,-439.061634,-439.108725,9
116708,CCC1CC1N=COC,2.79,91.57,-0.2256,0.0224,0.248,0.191765,37.439,-404.333301,-404.322597,-404.321653,-404.370479,9
116709,COC=NC1CC1CO,4.6966,80.07,-0.2424,0.005,0.2474,0.169319,35.453,-440.25329,-440.243186,-440.242242,-440.289765,9
116710,COC=NC1CC1OC,2.9339,80.56,-0.2274,0.025,0.2524,0.167961,35.777,-440.239938,-440.229505,-440.228561,-440.276704,9
116711,COC=NC1CC2CC12,2.8726,83.04,-0.2388,0.0247,0.2635,0.17038,33.028,-403.106962,-403.097861,-403.096917,-403.141839,9
116712,COC=NC1CC2NC12,2.5424,79.7,-0.2253,0.0276,0.2529,0.158889,32.365,-419.143945,-419.134891,-419.133947,-419.179052,9
116713,COC=NC1CC2OC12,1.9798,75.96,-0.2356,0.0216,0.2572,0.146046,31.593,-439.028537,-439.019613,-439.018669,-439.063394,9
116714,COC=NC1CN2CC12,3.3429,79.11,-0.2314,0.0164,0.2478,0.158897,32.033,-419.143233,-419.134278,-419.133333,-419.178034,9
116715,COC=NC1CC=CC1,2.807,86.81,-0.233,0.0229,0.256,0.170465,33.246,-403.152753,-403.14341,-403.142466,-403.18829,9
116716,CCN=CN1CCC1=O,4.6054,84.46,-0.2372,-0.0137,0.2235,0.158497,33.244,-419.228897,-419.219557,-419.218612,-419.263927,9
116717,COC=NC1CCC1=O,0.622,77.79,-0.2243,-0.0233,0.201,0.145219,33.049,-439.08185,-439.072216,-439.071272,-439.118064,9
116718,COC=NC1CNC1=O,1.0189,73.88,-0.2301,0.0142,0.2443,0.134913,32.121,-455.15151,-455.142033,-455.141089,-455.187501,9
116719,COC=NC1COC1=N,1.0514,73.92,-0.25,0.0119,0.2619,0.134992,31.58,-455.127464,-455.118247,-455.117303,-455.162933,9
116720,COC=NC1COC1=O,1.928,69.21,-0.2503,0.0006,0.2509,0.12293,30.585,-475.031281,-475.02218,-475.021235,-475.066846,9
116721,COC=NC1CCC1C,2.8565,89.51,-0.241,0.0207,0.2616,0.192576,36.395,-404.335009,-404.324724,-404.323779,-404.371646,9
116722,COC=NC1CCC1O,3.7382,81.82,-0.2414,0.0103,0.2517,0.169585,34.778,-440.264516,-440.254739,-440.253795,-440.300462,9
116723,COC=NC1COC1C,4.4662,81.77,-0.2379,0.0112,0.2492,0.168635,34.723,-440.258282,-440.248136,-440.247192,-440.295225,9
116724,COC=NC1CCC=C1,2.8354,84.69,-0.2405,0.0184,0.2589,0.170784,33.211,-403.149313,-403.139946,-403.139002,-403.184901,9
116725,COC=NC1CCCC1,2.7313,88.78,-0.2425,0.0246,0.2671,0.194187,34.892,-404.36046,-404.350414,-404.349469,-404.398478,9
116726,COC=NC1CCOC1,3.5563,81.31,-0.2419,0.0179,0.2598,0.170767,33.028,-440.278582,-440.269026,-440.268082,-440.315226,9
116727,COC=NCC#CC#C,2.4759,89.18,-0.2456,-0.0219,0.2237,0.120708,34.631,-400.681025,-400.670807,-400.669863,-400.717727,9
116728,COC=NCC#CC#N,2.7432,82.34,-0.2689,-0.0496,0.2193,0.110554,32.32,-416.780812,-416.770974,-416.77003,-416.817472,9
116729,COC=NCC#CC=O,3.3517,79.98,-0.2634,-0.0663,0.1972,0.120559,33.368,-437.846509,-437.836059,-437.835114,-437.88468,9
116730,CCC#CCN=COC,3.3007,88.0,-0.2409,0.0254,0.2662,0.167937,37.262,-403.116047,-403.104832,-403.103887,-403.154883,9
116731,COC=NCC#CCO,1.6152,80.13,-0.2483,0.0181,0.2664,0.144597,35.864,-439.033772,-439.022866,-439.021922,-439.072428,9
116732,CCN=CNC(=N)C#N,2.4328,85.06,-0.2509,-0.0635,0.1874,0.13552,33.82,-414.20653,-414.19687,-414.195926,-414.242009,9
116733,CCN=CNC(=O)C#C,1.978,85.85,-0.2526,-0.0503,0.2022,0.13382,34.57,-418.004766,-417.994981,-417.994037,-418.040205,9
116734,CCN=COC(=O)C#C,2.3506,77.1,-0.263,-0.0503,0.2127,0.120303,33.773,-437.866091,-437.856233,-437.855289,-437.902264,9
116735,CCN=COC(=O)C#N,5.1513,71.55,-0.2823,-0.0771,0.2053,0.109719,31.975,-453.964654,-453.955115,-453.954171,-454.000547,9
116736,COC=NCC(=O)C#C,2.8013,78.34,-0.2519,-0.0605,0.1913,0.11986,34.074,-437.846902,-437.836642,-437.835697,-437.88392,9
116737,COC=NCC(=O)C#N,5.434,73.21,-0.2731,-0.0843,0.1888,0.109083,32.244,-453.946752,-453.936732,-453.935788,-453.984571,9
116738,CCN=CNC(=N)C=O,1.9039,84.5,-0.2396,-0.0837,0.1559,0.146135,34.488,-435.28235,-435.272482,-435.271538,-435.318093,9
116739,CCN=CNC(=O)C=O,1.2297,79.01,-0.256,-0.0919,0.1642,0.13415,33.286,-455.184964,-455.175355,-455.174411,-455.220451,9
116740,CCN=COC(=O)C=O,2.5689,72.53,-0.2653,-0.0979,0.1674,0.120678,32.649,-475.045939,-475.036227,-475.035283,-475.082115,9
116741,COC=NCC(=O)C=O,3.4413,72.17,-0.245,-0.096,0.149,0.119765,33.005,-475.022247,-475.012004,-475.01106,-475.060705,9
116742,CCC(=O)CN=COC,2.4309,81.24,-0.2357,-0.0138,0.2218,0.16728,36.784,-440.295158,-440.284123,-440.283179,-440.333402,9
116743,CCN=CNC(=N)OC,2.4923,84.92,-0.2236,0.0151,0.2387,0.16969,36.792,-436.480417,-436.46992,-436.468976,-436.516842,9
116744,CCC(=O)NC=NCC,1.7239,87.31,-0.2432,-0.0072,0.236,0.180799,37.53,-420.456324,-420.445543,-420.444599,-420.493664,9
116745,CCN=CNC(=O)CO,2.6227,80.22,-0.2555,-0.0212,0.2343,0.157684,35.705,-456.378677,-456.368484,-456.36754,-456.41489,9
116746,CCN=CNC(=O)NC,2.7307,85.01,-0.2332,0.0165,0.2496,0.169581,37.429,-436.513671,-436.502649,-436.501704,-436.551702,9
116747,CCN=CNC(=O)OC,1.0035,80.3,-0.2445,0.005,0.2495,0.157859,35.5,-456.393412,-456.383049,-456.382105,-456.429858,9
116748,CCC(=O)OC=NCC,0.1776,81.54,-0.2539,-0.0132,0.2407,0.167807,36.574,-440.328179,-440.317537,-440.316593,-440.365306,9
116749,CCN=COC(=O)CN,1.3174,77.67,-0.25,-0.0168,0.2332,0.157205,36.053,-456.369682,-456.359135,-456.35819,-456.406689,9
116750,CCN=COC(=O)CO,2.3531,74.46,-0.2668,-0.0266,0.2402,0.144469,35.036,-476.248251,-476.238012,-476.237067,-476.284775,9
116751,CCN=COC(=O)NC,1.563,79.14,-0.2496,0.0135,0.2631,0.157313,35.901,-456.389187,-456.378599,-456.377655,-456.426221,9
116752,CNC(=O)CN=COC,2.0444,78.68,-0.237,0.0124,0.2494,0.15688,36.106,-456.363857,-456.352841,-456.351897,-456.402473,9
116753,COC=NCC(=N)OC,3.7384,78.09,-0.2349,0.0256,0.2606,0.156429,35.81,-456.330351,-456.319537,-456.318592,-456.368553,9
116754,COC=NCC(=O)CO,3.3182,74.18,-0.253,-0.0292,0.2238,0.143824,35.103,-476.220213,-476.209662,-476.208718,-476.258034,9
116755,COC=NCC(=O)OC,2.2512,73.7,-0.2401,0.009,0.2491,0.144064,34.981,-476.239483,-476.228535,-476.227591,-476.278923,9
116756,CCN=COC(C)(C)C,2.9595,90.58,-0.2378,0.0356,0.2734,0.213409,41.779,-405.560042,-405.548586,-405.547641,-405.596874,9
116757,CC(C)(C)CN=COC,2.8186,91.46,-0.2471,0.0217,0.2688,0.213352,41.521,-405.554945,-405.543218,-405.542274,-405.592758,9
116758,CC(C)(CN=COC)O,4.5047,84.55,-0.2432,0.0103,0.2535,0.19025,39.971,-441.487184,-441.475898,-441.474954,-441.524498,9
116759,CCN=COC(C)C#C,2.6288,85.78,-0.2446,0.0229,0.2675,0.166947,37.998,-403.109892,-403.099135,-403.098191,-403.14686,9
116760,CCN=COC(C)C#N,3.19,80.98,-0.2588,0.0054,0.2642,0.156474,36.071,-419.215016,-419.204576,-419.203632,-419.251876,9
116761,COC=NCC(C)C#C,3.0172,87.91,-0.2483,0.015,0.2632,0.167148,37.887,-403.109972,-403.098982,-403.098037,-403.147433,9
116762,COC=NCC(C)C#N,5.0905,82.55,-0.2656,0.0021,0.2677,0.156928,35.8,-419.219081,-419.208435,-419.207491,-419.256443,9
116763,COC=NCC(N)C#N,6.0816,79.07,-0.2514,-0.0038,0.2477,0.146162,35.231,-435.260337,-435.249878,-435.248933,-435.297426,9
116764,COC=NCC(O)C#C,4.9785,80.99,-0.247,0.0024,0.2493,0.143987,36.118,-439.033032,-439.022544,-439.0216,-439.069961,9
116765,COC=NCC(O)C#N,7.334,75.72,-0.2716,-0.0119,0.2596,0.133619,34.112,-455.139904,-455.129752,-455.128807,-455.176675,9
116766,CCN=COC(C)C=O,3.0641,81.28,-0.2541,-0.037,0.2171,0.166606,36.98,-440.289984,-440.279194,-440.27825,-440.327393,9
116767,COC=NCC(C)C=O,2.8899,82.07,-0.2436,-0.0186,0.225,0.166965,36.659,-440.28908,-440.278097,-440.277152,-440.327199,9
116768,COC=NCC(O)C=O,3.6329,73.8,-0.2408,-0.0364,0.2044,0.143297,35.656,-476.207346,-476.196624,-476.19568,-476.244759,9
116769,CCC(C)CN=COC,2.7259,91.88,-0.2466,0.0232,0.2698,0.214377,40.45,-405.551997,-405.540289,-405.539344,-405.590376,9
116770,CCC(O)CN=COC,1.9812,83.11,-0.2331,0.0263,0.2594,0.190884,39.425,-441.475797,-441.46432,-441.463376,-441.513507,9
116771,CCN=COC(C)CC,2.7173,91.09,-0.2406,0.0329,0.2734,0.214405,40.589,-405.55961,-405.548191,-405.547247,-405.597226,9
116772,CCN=COC(C)CO,3.0504,83.82,-0.2483,0.0251,0.2734,0.191338,38.932,-441.481991,-441.47096,-441.470016,-441.519389,9
116773,COC=NCC(C)CO,2.3712,82.55,-0.2415,0.02,0.2615,0.190929,39.426,-441.467677,-441.456102,-441.455158,-441.505794,9
116774,COC=NCC(C)OC,2.0227,84.08,-0.2434,0.0273,0.2707,0.190375,38.898,-441.469195,-441.457618,-441.456674,-441.508142,9
116775,COC=NCC(O)CO,5.0908,78.1,-0.2505,0.0057,0.2562,0.168348,37.158,-477.405663,-477.394844,-477.3939,-477.443082,9
116776,CCN=COC1(CC1)C,2.8216,87.0,-0.2418,0.0305,0.2722,0.191417,37.865,-404.335271,-404.324945,-404.324,-404.371159,9
116777,CC1(CC1)CN=COC,2.8564,85.81,-0.2391,0.0243,0.2634,0.191887,37.657,-404.327243,-404.31667,-404.315725,-404.363626,9
116778,COC=NCC1(C)CN1,1.4742,82.32,-0.2451,0.0183,0.2635,0.18072,36.714,-420.369815,-420.359392,-420.358448,-420.406161,9
116779,COC=NCC1(C)CO1,2.2176,80.58,-0.2465,0.0197,0.2661,0.167643,35.961,-440.258097,-440.247664,-440.24672,-440.29538,9
116780,COC=NCC1(CC1)O,3.6176,79.02,-0.2349,0.0315,0.2664,0.167669,36.851,-440.250816,-440.240279,-440.239335,-440.287336,9
116781,CCN=COC1CC1C,2.6242,87.7,-0.2421,0.0284,0.2705,0.19189,37.394,-404.331681,-404.321255,-404.32031,-404.368273,9
116782,CCN=COC1CC1O,2.3199,79.99,-0.2368,0.0201,0.2569,0.168245,36.097,-440.251541,-440.241501,-440.240557,-440.287775,9
116783,COC=NCC1CC1C,2.9674,86.0,-0.2413,0.0267,0.268,0.192237,37.291,-404.32639,-404.315767,-404.314823,-404.363317,9
116784,COC=NCC1CC1O,3.8478,79.26,-0.237,0.0323,0.2693,0.168504,36.091,-440.249246,-440.238848,-440.237904,-440.286151,9
116785,COC=NCC1CN1C,1.8106,82.86,-0.2291,0.0208,0.2499,0.180564,36.246,-420.35771,-420.347303,-420.346359,-420.394271,9
116786,COC=NCC1NC1C,4.0087,82.54,-0.2364,0.0243,0.2607,0.1808,36.506,-420.368925,-420.358364,-420.357419,-420.406112,9
116787,COC=NCC1OC1C,3.8775,80.08,-0.2498,0.0153,0.2651,0.167944,35.678,-440.255417,-440.244964,-440.24402,-440.292919,9
116788,CCN=COC1CCC1,2.7032,88.33,-0.2401,0.0323,0.2724,0.193115,35.738,-404.336311,-404.326411,-404.325467,-404.372578,9
116789,CCN=COC1COC1,2.9042,80.54,-0.2504,0.0222,0.2726,0.16917,33.986,-440.250939,-440.241165,-440.240221,-440.287652,9
116790,COC=NCC1CCC1,2.8837,86.48,-0.2393,0.0271,0.2664,0.193117,35.719,-404.326682,-404.316498,-404.315554,-404.36328,9
116791,COC=NCC1CCO1,2.6296,80.55,-0.2356,0.0244,0.26,0.169358,33.835,-440.253967,-440.243985,-440.24304,-440.291224,9
116792,COC=NCC1COC1,4.5639,81.26,-0.238,0.0155,0.2535,0.169385,33.698,-440.248703,-440.23865,-440.237706,-440.286206,9
116793,CCN=COCC#CC,3.2719,87.75,-0.2423,0.0264,0.2687,0.167618,37.348,-403.116302,-403.105202,-403.104258,-403.155293,9
116794,CC#CCCN=COC,2.9486,91.1,-0.2379,0.0193,0.2572,0.167462,37.376,-403.12004,-403.108558,-403.107614,-403.159993,9
116795,CC[NH+]=CNCC([O-])=O,7.7485,80.5,-0.2308,0.0101,0.2409,0.158114,35.134,-456.38812,-456.377916,-456.376972,-456.42564,9
116796,CCN=COCC(=O)C,4.1073,80.83,-0.2376,-0.0256,0.212,0.166967,36.925,-440.296686,-440.285959,-440.285015,-440.333897,9
116797,CCN=COCC(=O)N,2.1665,76.26,-0.2426,0.0139,0.2566,0.157247,36.223,-456.372342,-456.361975,-456.361031,-456.409577,9
116798,CNC=[NH+]CCC([O-])=O,19.6871,104.08,-0.1474,-0.0687,0.0787,0.157367,35.997,-456.318521,-456.307833,-456.306888,-456.35675,9
116799,CC(=O)CCN=COC,3.0343,82.11,-0.2382,-0.0082,0.23,0.166658,36.99,-440.300413,-440.28918,-440.288236,-440.33953,9
116800,COC=NCCC(=O)N,3.6094,78.48,-0.2397,0.0221,0.2618,0.156638,36.562,-456.371348,-456.360363,-456.359419,-456.410144,9
116801,CCN=COCC(C)C,2.6232,91.6,-0.2426,0.0301,0.2726,0.21437,40.542,-405.555722,-405.544177,-405.543233,-405.594258,9
116802,CCN=COCC(C)O,1.5252,83.12,-0.2434,0.0291,0.2724,0.191504,38.867,-441.481583,-441.470662,-441.469717,-441.518792,9
116803,CC(C)CCN=COC,2.8181,90.62,-0.241,0.0281,0.2691,0.214391,40.553,-405.54786,-405.536114,-405.53517,-405.586493,9
116804,COC=NCCC(C)O,2.4778,85.31,-0.2427,0.0248,0.2675,0.190781,39.242,-441.479033,-441.467591,-441.466647,-441.517398,9
116805,CCN=COCC1CC1,2.9018,86.88,-0.2406,0.0336,0.2742,0.192752,36.563,-404.329345,-404.319157,-404.318212,-404.365984,9
116806,CCN=COCC1CN1,3.161,84.08,-0.2436,0.0199,0.2636,0.18161,35.524,-420.369941,-420.359796,-420.358852,-420.407081,9
116807,CCN=COCC1CO1,3.1905,79.85,-0.241,0.0305,0.2715,0.168806,34.844,-440.250826,-440.240896,-440.239952,-440.287194,9
116808,COC=NCCC1CC1,2.7415,88.58,-0.2451,0.0242,0.2693,0.192404,36.635,-404.327995,-404.31742,-404.316475,-404.365649,9
116809,COC=NCCC1CO1,3.6761,82.12,-0.2488,0.0209,0.2697,0.168422,34.887,-440.250633,-440.240282,-440.239338,-440.288185,9
116810,COC=NCCN1CC1,3.3952,85.49,-0.2309,0.0215,0.2524,0.180643,35.566,-420.36143,-420.351031,-420.350086,-420.398971,9
116811,CCN=COCCC#C,2.3737,86.7,-0.2477,0.0235,0.2712,0.16778,37.151,-403.109536,-403.098944,-403.098,-403.146741,9
116812,CCN=COCCC#N,2.8032,81.57,-0.2593,0.0095,0.2688,0.157416,35.139,-419.21642,-419.206169,-419.205225,-419.253516,9
116813,COC=NCCCC#C,2.3461,85.92,-0.2454,0.0228,0.2681,0.167536,37.392,-403.104578,-403.093603,-403.092658,-403.142326,9
116814,COC=NCCCC#N,6.0304,82.91,-0.2609,0.0082,0.2691,0.157224,35.157,-419.217215,-419.206604,-419.205659,-419.25506,9
116815,CCN=COCCC=O,1.006,81.59,-0.2501,-0.0355,0.2146,0.167575,36.027,-440.285191,-440.274545,-440.273601,-440.323302,9
116816,COC=NCCCC=O,3.8019,83.37,-0.2463,-0.0193,0.227,0.167319,36.062,-440.286437,-440.275434,-440.27449,-440.325252,9
116817,COC=NCCNC=O,2.5193,76.27,-0.2397,0.0196,0.2594,0.158199,34.895,-456.356935,-456.346691,-456.345747,-456.39322,9
116818,COC=NCCOC=N,2.3055,77.93,-0.2472,0.0115,0.2587,0.157112,34.839,-456.328762,-456.318296,-456.317352,-456.366535,9
116819,COC=NCCOC=O,7.1046,75.55,-0.2597,0.0033,0.263,0.144689,33.938,-476.230594,-476.220266,-476.219321,-476.268223,9
116820,CCCC#CC#CC#C,1.8085,119.6,-0.2304,-0.0445,0.1858,0.133268,35.733,-347.494701,-347.484533,-347.483589,-347.530604,9
116821,CCCC#CC#CC#N,6.6776,109.6,-0.2635,-0.0703,0.1931,0.12323,33.319,-363.593477,-363.583753,-363.582809,-363.629201,9
116822,COCC#CC#CC#C,1.7846,112.3,-0.2351,-0.0551,0.1801,0.109294,33.859,-383.399637,-383.389726,-383.388782,-383.435347,9
116823,COCC#CC#CC#N,6.5397,101.91,-0.2672,-0.0809,0.1863,0.09916,31.543,-399.49739,-399.487891,-399.486947,-399.532957,9
116824,C#CC#CC#CCCO,1.7655,110.76,-0.2329,-0.0476,0.1853,0.109977,34.275,-383.414341,-383.404414,-383.403469,-383.45007,9
116825,C(CO)C#CC#CC#N,6.06,100.89,-0.2662,-0.0737,0.1926,0.099819,31.945,-399.512846,-399.503338,-399.502394,-399.548415,9
116826,CCCC#CC#CC=O,5.0526,104.62,-0.2553,-0.0789,0.1764,0.13308,34.501,-384.658589,-384.648144,-384.647199,-384.69681,9
116827,COCC#CC#CC=O,4.5919,97.57,-0.2627,-0.0838,0.1789,0.109065,32.721,-420.56349,-420.553342,-420.552397,-420.600646,9
116828,C(CO)C#CC#CC=O,5.0335,96.18,-0.2593,-0.0812,0.1781,0.109705,33.133,-420.578136,-420.567939,-420.566994,-420.615851,9
116829,CCC#CC#CCCO,1.4512,101.88,-0.2265,-0.0023,0.2242,0.15707,37.109,-385.848458,-385.837517,-385.836572,-385.8863,9
116830,CCC#CC#CCOC,1.0305,103.51,-0.2286,-0.0132,0.2155,0.156363,36.667,-385.834406,-385.823449,-385.822505,-385.872539,9
116831,CCCC#CC#CCC,0.1306,110.27,-0.2237,0.0012,0.2249,0.180382,38.49,-349.928492,-349.917295,-349.916351,-349.966631,9
116832,CCCC#CC#CCO,1.4459,102.74,-0.2272,-0.0129,0.2143,0.156655,37.179,-385.842071,-385.831032,-385.830088,-385.880489,9
116833,COCC#CC#CCO,1.4185,96.05,-0.238,-0.0176,0.2204,0.132556,35.39,-421.747985,-421.737201,-421.736257,-421.786211,9
116834,C(CO)C#CC#CCO,2.7625,94.34,-0.2299,-0.0163,0.2137,0.133298,35.815,-421.761912,-421.751106,-421.750162,-421.800126,9
116835,CCCC#CC(=O)C#C,4.1799,89.4,-0.2639,-0.0761,0.1879,0.132417,35.216,-384.644393,-384.634072,-384.633128,-384.682058,9
116836,CCCC#CC(=O)C#N,5.5417,84.23,-0.2946,-0.1041,0.1905,0.121781,33.409,-400.744483,-400.734462,-400.733518,-400.781971,9
116837,COCC#CC(=O)C#C,3.6724,83.1,-0.2719,-0.0805,0.1914,0.108428,33.421,-420.549783,-420.539753,-420.538809,-420.586556,9
116838,COCC#CC(=O)C#N,5.8641,77.79,-0.2854,-0.109,0.1764,0.097763,31.637,-436.648639,-436.6389,-436.637955,-436.685279,9
116839,C#CC(=O)C#CCCO,4.6407,81.6,-0.2674,-0.0787,0.1887,0.108888,33.959,-420.564183,-420.554037,-420.553092,-420.602234,9
116840,C(CO)C#CC(=O)C#N,4.8123,76.46,-0.294,-0.1069,0.1871,0.098233,32.155,-436.66404,-436.654198,-436.653253,-436.701627,9
116841,CCCC#CC(=O)C=O,2.9473,82.49,-0.2567,-0.1013,0.1553,0.13228,34.285,-421.820977,-421.810645,-421.809701,-421.858902,9
116842,COCC#CC(=O)C=O,3.187,76.16,-0.2606,-0.1055,0.1551,0.108246,32.52,-457.725498,-457.715442,-457.714498,-457.762651,9
116843,C(CO)C#CC(=O)C=O,2.6266,74.72,-0.2594,-0.1041,0.1553,0.10876,33.031,-457.740878,-457.730732,-457.729788,-457.778782,9
116844,CCC(=O)C#CCCO,2.1452,84.45,-0.2538,-0.044,0.2098,0.155753,37.034,-423.016958,-423.005885,-423.004941,-423.055415,9
116845,CCC(=O)C#CCOC,4.2332,85.8,-0.2566,-0.0465,0.2101,0.15501,36.579,-423.00228,-422.991169,-422.990225,-423.041188,9
116846,CCCC#CC(=N)OC,1.993,90.38,-0.25,-0.0122,0.2379,0.168654,37.031,-403.128503,-403.117695,-403.116751,-403.166869,9
116847,CCCC#CC(=O)CC,3.701,91.99,-0.2511,-0.0415,0.2096,0.179176,38.308,-387.096756,-387.08546,-387.084516,-387.13592,9
116848,CCCC#CC(=O)CO,5.0546,84.79,-0.2528,-0.0431,0.2098,0.155545,37.029,-423.0104,-422.999341,-422.998397,-423.049286,9
116849,CCCC#CC(=O)NC,4.1967,89.59,-0.2471,-0.0115,0.2357,0.168743,37.642,-403.161678,-403.150403,-403.149459,-403.201422,9
116850,CCCC#CC(=O)OC,2.5307,85.43,-0.2621,-0.0284,0.2337,0.156553,36.086,-423.036163,-423.025355,-423.02441,-423.074425,9
116851,CNC(=O)C#CCCO,2.4081,82.06,-0.2501,-0.0139,0.2362,0.145328,36.356,-439.081995,-439.070941,-439.069997,-439.121009,9
116852,CNC(=O)C#CCOC,4.8461,83.38,-0.2535,-0.0165,0.237,0.144683,35.881,-439.066905,-439.055872,-439.054927,-439.10572,9
116853,COC(=N)C#CCCO,1.8449,82.18,-0.2543,-0.0173,0.237,0.145504,35.709,-439.054711,-439.04409,-439.043146,-439.092367,9
116854,COC(=O)C#CCCO,0.9577,77.73,-0.266,-0.031,0.235,0.1331,34.821,-458.956188,-458.945582,-458.944637,-458.993973,9
116855,COCC#CC(=N)OC,0.9183,83.77,-0.2524,-0.0169,0.2355,0.144646,35.267,-439.034304,-439.023762,-439.022817,-439.071796,9
116856,COCC#CC(=O)CO,4.4673,78.35,-0.2584,-0.0481,0.2103,0.131543,35.267,-458.916467,-458.905689,-458.904744,-458.95439,9
116857,COCC#CC(=O)OC,1.9416,78.96,-0.2673,-0.0334,0.2339,0.132547,34.321,-458.941616,-458.931074,-458.93013,-458.979183,9
116858,C(CO)C#CC(=O)CO,5.6248,77.08,-0.2556,-0.0458,0.2098,0.132001,35.773,-458.930175,-458.919284,-458.91834,-458.969871,9
116859,CC(C)(C)C#CCCO,1.4259,92.05,-0.242,0.0621,0.3041,0.202239,41.82,-388.27283,-388.261087,-388.260143,-388.310696,9
116860,CC(C)(C#CCCO)O,0.7897,84.85,-0.2495,0.0452,0.2947,0.17837,40.747,-424.199259,-424.187673,-424.186729,-424.237742,9
116861,CCCC#CC(C)(C)C,0.2214,99.84,-0.2389,0.0645,0.3034,0.225654,43.098,-352.352493,-352.340531,-352.339587,-352.390601,9
116862,CCCC#CC(C)(C)O,1.8746,92.5,-0.2462,0.0476,0.2938,0.201849,42.025,-388.278892,-388.267115,-388.266171,-388.316982,9
116863,CC(C)(C)C#CCOC,0.9249,93.56,-0.2411,0.0414,0.2825,0.201638,41.307,-388.259659,-388.247892,-388.246948,-388.29823,9
116864,CC(C)(C#CCOC)O,2.4151,86.26,-0.2501,0.0335,0.2837,0.177802,40.237,-424.185603,-424.174046,-424.173102,-424.223803,9
116865,CC(C#C)C#CCCO,0.8601,86.74,-0.2486,0.0375,0.2861,0.155732,38.192,-385.823117,-385.812113,-385.811168,-385.860954,9
116866,CC(C#N)C#CCCO,2.6049,81.73,-0.2675,0.0173,0.2847,0.14536,36.14,-401.93103,-401.920332,-401.919388,-401.969661,9
116867,CCCC#CC(C)C#C,0.7823,94.96,-0.2457,0.042,0.2878,0.179083,39.488,-349.902892,-349.891635,-349.890691,-349.941801,9
116868,CCCC#CC(C)C#N,4.1712,89.84,-0.2643,0.0217,0.286,0.168795,37.412,-366.010886,-365.999978,-365.999034,-366.050033,9
116869,CCCC#CC(N)C#N,3.1429,86.6,-0.267,0.0072,0.2742,0.157973,36.913,-382.050646,-382.03988,-382.038935,-382.088824,9
116870,CCCC#CC(O)C#C,1.9732,87.89,-0.2536,0.0133,0.2669,0.155551,38.116,-385.82227,-385.811292,-385.810348,-385.861223,9
116871,CCCC#CC(O)C#N,4.3867,82.87,-0.2762,-0.0085,0.2677,0.145166,36.102,-401.928167,-401.917545,-401.916601,-401.967171,9
116872,COCC#CC(C)C#C,1.0268,88.51,-0.2478,0.0289,0.2767,0.155094,37.677,-385.809608,-385.798606,-385.797661,-385.847875,9
116873,COCC#CC(C)C#N,3.9176,83.26,-0.2623,0.0113,0.2735,0.144799,35.625,-401.916982,-401.906318,-401.905374,-401.955436,9
116874,COCC#CC(N)C#N,2.8954,79.98,-0.2648,0.0026,0.2673,0.133939,35.131,-417.956396,-417.945882,-417.944938,-417.994125,9
116875,COCC#CC(O)C#C,1.9418,81.02,-0.2551,0.0095,0.2647,0.13157,36.309,-421.72854,-421.717834,-421.71689,-421.766486,9
116876,COCC#CC(O)C#N,4.1519,76.25,-0.2706,-0.0133,0.2573,0.12114,34.337,-437.833692,-437.823325,-437.822381,-437.871315,9
116877,NC(C#N)C#CCCO,1.7077,78.43,-0.2705,0.0044,0.2749,0.134536,35.631,-417.970673,-417.960135,-417.959191,-418.008459,9
116878,OCCC#CC(O)C#C,2.6266,79.52,-0.2577,0.0106,0.2683,0.132101,36.855,-421.742363,-421.731601,-421.730657,-421.780653,9
116879,OCCC#CC(O)C#N,3.1279,74.7,-0.2811,-0.0112,0.27,0.121728,34.845,-437.848097,-437.837707,-437.836763,-437.885774,9
116880,CC(C=O)C#CCCO,1.6248,83.05,-0.2445,-0.0272,0.2173,0.15555,37.114,-423.005224,-422.994123,-422.993179,-423.044237,9
116881,CCCC#CC(C)C=O,2.8131,90.83,-0.2417,-0.025,0.2166,0.179008,38.382,-387.085005,-387.07371,-387.072766,-387.123983,9
116882,CCCC#CC(O)C=O,2.9106,83.37,-0.2532,-0.0409,0.2123,0.155854,36.495,-423.008389,-422.997727,-422.996783,-423.046328,9
116883,COCC#CC(C)C=O,3.6242,84.32,-0.2467,-0.0285,0.2182,0.154976,36.598,-422.991379,-422.980315,-422.979371,-423.030257,9
116884,COCC#CC(O)C=O,3.0618,76.49,-0.2615,-0.0449,0.2166,0.131805,34.715,-458.914753,-458.904345,-458.9034,-458.952479,9
116885,OCCC#CC(O)C=O,2.5639,75.65,-0.2572,-0.0431,0.2141,0.132295,35.257,-458.928578,-458.918068,-458.917124,-458.967225,9
116886,CC(CO)C#CCCO,1.3177,85.12,-0.2454,0.0587,0.3041,0.179554,39.578,-424.192802,-424.181207,-424.180263,-424.231602,9
116887,CCC(C)C#CCCO,1.3845,92.7,-0.2417,0.061,0.3027,0.203049,40.79,-388.270516,-388.258719,-388.257775,-388.310343,9
116888,CCC(C)C#CCOC,0.9802,94.08,-0.2409,0.0401,0.281,0.202437,40.295,-388.257365,-388.245591,-388.244647,-388.296603,9
116889,CCC(O)C#CCCO,0.9244,85.61,-0.2508,0.04,0.2909,0.179365,39.614,-424.195005,-424.183447,-424.182503,-424.234189,9
116890,CCC(O)C#CCOC,2.6118,86.99,-0.2521,0.0319,0.284,0.178746,39.123,-424.181279,-424.169727,-424.168782,-424.220441,9
116891,CCCC#CC(C)CC,0.208,100.4,-0.2379,0.062,0.2999,0.226417,42.1,-352.350214,-352.338199,-352.337255,-352.389748,9
116892,CCCC#CC(C)CO,1.5121,92.87,-0.2412,0.0597,0.3009,0.202995,40.843,-388.27241,-388.260611,-388.259667,-388.311612,9
116893,CCCC#CC(C)OC,0.9339,93.94,-0.24,0.0486,0.2886,0.202285,40.472,-388.261281,-388.249479,-388.248535,-388.300652,9
116894,CCCC#CC(O)CC,1.9801,93.19,-0.2463,0.0397,0.286,0.2028,40.901,-388.27457,-388.262788,-388.261844,-388.314049,9
116895,CCCC#CC(O)CO,3.1209,85.91,-0.2496,0.0268,0.2764,0.180118,38.937,-424.198521,-424.187342,-424.186398,-424.237515,9
116896,COC(C)C#CCCO,1.4212,85.98,-0.2441,0.0451,0.2891,0.178892,39.175,-424.181547,-424.169979,-424.169034,-424.220822,9
116897,COCC#CC(C)CO,1.4665,86.5,-0.2438,0.0383,0.2821,0.17902,39.038,-424.179471,-424.167918,-424.166974,-424.218492,9
116898,COCC#CC(C)OC,0.9655,87.49,-0.2485,0.0335,0.282,0.178236,38.699,-424.168149,-424.156581,-424.155637,-424.207177,9
116899,COCC#CC(O)CO,3.279,79.42,-0.2556,0.0204,0.276,0.156122,37.143,-460.105291,-460.094394,-460.09345,-460.143313,9
116900,OCCC#CC(O)CO,2.7226,77.99,-0.2534,0.0256,0.279,0.156673,37.663,-460.118633,-460.107692,-460.106748,-460.156743,9
116901,CC1(CC1)C#CCCO,1.5114,89.9,-0.2268,0.0575,0.2842,0.180413,37.936,-387.051514,-387.040844,-387.0399,-387.088828,9
116902,CC1(CN1)C#CCCO,1.3184,86.33,-0.2338,0.0467,0.2806,0.169081,36.975,-403.090294,-403.079786,-403.078842,-403.127906,9
116903,CC1(CO1)C#CCCO,0.8326,82.57,-0.2474,0.0309,0.2783,0.156182,36.331,-422.973851,-422.963413,-422.962469,-423.010914,9
116904,CCCC#CC1(CC1)C,0.1523,97.87,-0.2242,0.0602,0.2843,0.203713,39.248,-351.131473,-351.120548,-351.119604,-351.170192,9
116905,CCCC#CC1(C)CN1,1.9181,94.25,-0.2256,0.0457,0.2712,0.19263,38.286,-367.173076,-367.162354,-367.16141,-367.210436,9
116906,CCCC#CC1(C)CO1,2.0907,90.29,-0.243,0.0367,0.2797,0.179524,37.637,-387.053648,-387.042949,-387.042005,-387.091344,9
116907,CCCC#CC1(CC1)O,1.7515,90.68,-0.2273,0.0441,0.2714,0.180074,38.009,-387.053371,-387.04282,-387.041876,-387.090481,9
116908,CC1(CC1)C#CCOC,0.9039,91.84,-0.2364,0.0388,0.2752,0.179832,37.421,-387.038861,-387.028227,-387.027283,-387.076135,9
116909,COCC#CC1(C)CN1,1.7109,88.16,-0.2339,0.027,0.2609,0.168561,36.524,-403.080178,-403.069674,-403.068729,-403.117371,9
116910,COCC#CC1(C)CO1,2.3343,83.97,-0.249,0.025,0.274,0.155504,35.836,-422.960176,-422.949728,-422.948784,-422.997676,9
116911,COCC#CC1(CC1)O,1.3157,84.65,-0.238,0.0314,0.2694,0.156033,36.204,-422.96085,-422.950534,-422.94959,-422.997897,9
116912,C1CC1(C#CCCO)O,2.5024,82.9,-0.2311,0.0417,0.2728,0.156629,36.733,-422.973602,-422.963257,-422.962313,-423.010549,9
116913,CC1CC1C#CCCO,1.6183,90.1,-0.2281,0.0549,0.2829,0.180695,37.558,-387.051914,-387.041248,-387.040303,-387.089544,9
116914,CC1NC1C#CCCO,2.3686,86.49,-0.2347,0.043,0.2777,0.169292,36.676,-403.091527,-403.080989,-403.080044,-403.129537,9
116915,CC1OC1C#CCCO,0.8421,83.02,-0.2465,0.0266,0.273,0.156365,35.975,-422.974931,-422.96445,-422.963506,-423.013407,9
116916,CCCC#CC1CC1C,0.0718,98.38,-0.2236,0.0551,0.2787,0.204178,38.797,-351.13136,-351.120504,-351.11956,-351.169157,9
116917,CCCC#CC1CC1O,1.8219,90.96,-0.2366,0.0426,0.2792,0.180377,37.616,-387.053847,-387.043253,-387.042309,-387.090928,9
116918,CCCC#CC1CN1C,1.59,95.09,-0.218,0.0409,0.2589,0.192347,37.802,-367.161854,-367.151149,-367.150205,-367.199457,9
116919,CCCC#CC1NC1C,1.288,94.93,-0.2306,0.0465,0.2771,0.192738,37.945,-367.171228,-367.160485,-367.159541,-367.209293,9
116920,CCCC#CC1OC1C,2.0554,90.95,-0.2423,0.0317,0.274,0.17988,37.236,-387.054644,-387.044007,-387.043063,-387.092097,9
116921,CN1CC1C#CCCO,1.0189,86.99,-0.2214,0.0387,0.2601,0.168895,36.529,-403.082246,-403.071751,-403.070807,-403.119892,9
116922,COCC#CC1CC1C,0.811,91.86,-0.2362,0.0369,0.2731,0.180131,37.023,-387.039011,-387.028393,-387.027449,-387.076528,9
116923,COCC#CC1CC1O,2.1122,84.36,-0.2429,0.0245,0.2673,0.156088,35.95,-422.961505,-422.950971,-422.950027,-422.999677,9
116924,COCC#CC1CN1C,1.5127,88.42,-0.2254,0.0261,0.2515,0.168325,36.008,-403.069016,-403.058555,-403.057611,-403.106683,9
116925,COCC#CC1NC1C,1.0646,88.14,-0.2412,0.0279,0.2692,0.168748,36.15,-403.078307,-403.06782,-403.066875,-403.115831,9
116926,COCC#CC1OC1C,1.8158,83.96,-0.2517,0.0162,0.2678,0.155839,35.455,-422.961365,-422.950957,-422.950013,-422.998765,9
116927,OCCC#CC1CC1O,2.5867,83.12,-0.2401,0.0396,0.2797,0.15679,36.409,-422.974131,-422.963653,-422.962708,-423.011673,9
116928,CCCC#CC1CCC1,0.0547,98.09,-0.2356,0.0581,0.2937,0.205234,37.172,-351.130057,-351.119637,-351.118693,-351.168224,9
116929,CCCC#CC1CCO1,1.7625,90.48,-0.2411,0.0306,0.2717,0.181236,35.457,-387.048115,-387.037818,-387.036874,-387.086622,9
116930,CCCC#CC1COC1,2.0922,89.78,-0.2454,0.047,0.2924,0.181428,35.386,-387.047014,-387.036752,-387.035808,-387.085065,9
116931,COCC#CC1CCC1,1.037,91.69,-0.2387,0.0394,0.2781,0.181233,35.38,-387.037188,-387.027014,-387.026069,-387.074831,9
116932,COCC#CC1CCO1,1.5695,83.62,-0.2474,0.0227,0.27,0.157311,33.654,-422.954873,-422.94486,-422.943916,-422.992383,9
116933,COCC#CC1COC1,1.8387,83.34,-0.2491,0.0284,0.2775,0.157451,33.587,-422.953761,-422.94377,-422.942826,-422.991058,9
116934,C1CC(C1)C#CCCO,1.3868,90.25,-0.2386,0.0555,0.2941,0.181865,35.888,-387.050369,-387.040169,-387.039225,-387.08801,9
116935,OCCC#CC1CCO1,1.0333,82.65,-0.2445,0.0272,0.2718,0.157816,34.185,-422.968336,-422.95824,-422.957296,-423.006551,9
116936,C1C(CO1)C#CCCO,2.5843,82.01,-0.2481,0.0447,0.2928,0.157982,34.109,-422.967218,-422.957166,-422.956221,-423.005161,9
116937,CC#CCC#CCCO,1.5551,89.06,-0.2408,0.0475,0.2883,0.155817,37.77,-385.833407,-385.821894,-385.82095,-385.875081,9
116938,CCCC#CCC#CC,0.3176,97.0,-0.2376,0.0498,0.2874,0.179261,39.039,-349.913105,-349.901398,-349.900453,-349.954268,9
116939,CC#CCC#CCOC,1.0775,90.67,-0.2429,0.0357,0.2786,0.155232,37.256,-385.819988,-385.808515,-385.80757,-385.8609,9
116940,CC(=O)CC#CCCO,2.0077,81.87,-0.2424,-0.0134,0.229,0.15494,37.401,-423.015667,-423.004334,-423.00339,-423.056583,9
116941,CCCC#CCC(=O)C,3.0817,89.18,-0.2349,-0.0124,0.2226,0.178759,38.549,-387.096115,-387.084791,-387.083847,-387.135414,9
116942,CCCC#CCC(=O)N,3.0778,85.81,-0.2382,0.0299,0.2681,0.168248,38.319,-403.165066,-403.153736,-403.152792,-403.206007,9
116943,C[NH2+]CC#CCC([O-])=O,1.4788,85.23,-0.2414,-0.0525,0.1889,0.138219,41.963,-439.082899,-439.068832,-439.067888,-439.129489,9
116944,CC(=O)CC#CCOC,3.3691,82.85,-0.241,-0.0145,0.2265,0.154729,36.755,-423.003219,-422.992124,-422.99118,-423.04262,9
116945,COCC#CCC(=O)N,2.4975,79.53,-0.2405,0.0259,0.2664,0.1444,36.439,-439.071864,-439.060859,-439.059915,-439.111637,9
116946,C(CO)C#CCC(=O)N,3.0928,77.87,-0.2422,0.028,0.2702,0.144776,37.091,-439.085711,-439.074553,-439.073609,-439.126059,9
116947,[NH3+]CCC#CCC([O-])=O,6.1331,77.45,-0.2429,0.0298,0.2727,0.146881,34.551,-439.093887,-439.08415,-439.083206,-439.129586,9
116948,CC(C)CC#CCCO,1.4951,92.32,-0.2424,0.0591,0.3015,0.202845,40.757,-388.272625,-388.260907,-388.259963,-388.312763,9
116949,CC(O)CC#CCCO,0.7652,84.84,-0.2454,0.057,0.3025,0.179428,39.53,-424.197705,-424.186285,-424.185341,-424.23608,9
116950,CCCC#CCC(C)C,0.1387,100.38,-0.2387,0.0586,0.2973,0.226292,42.034,-352.352204,-352.340292,-352.339348,-352.391377,9
116951,CCCC#CCC(C)O,1.2257,92.82,-0.2375,0.0558,0.2933,0.202535,40.943,-388.275984,-388.264232,-388.263288,-388.316093,9
116952,CC(C)CC#CCOC,0.85,93.7,-0.2417,0.0417,0.2833,0.202259,40.248,-388.259487,-388.247811,-388.246867,-388.298994,9
116953,COCC#CCC(C)O,1.4049,85.95,-0.2432,0.0364,0.2796,0.178928,38.987,-424.184649,-424.17329,-424.172346,-424.223464,9
116954,CCCC#CCC1CC1,0.1111,96.81,-0.2385,0.0594,0.2979,0.204423,38.205,-351.125662,-351.114873,-351.113928,-351.163933,9
116955,CCCC#CCC1CN1,1.6224,93.12,-0.2409,0.0513,0.2922,0.193285,37.178,-367.165326,-367.154718,-367.153774,-367.203442,9
116956,CCCC#CCC1CO1,1.6743,89.91,-0.2432,0.0535,0.2967,0.180397,36.472,-387.047321,-387.036779,-387.035835,-387.085688,9
116957,CCCC#CCN1CC1,1.7544,91.97,-0.2323,0.0469,0.2792,0.192872,37.104,-367.157924,-367.147403,-367.146459,-367.196087,9
116958,COCC#CCC1CC1,0.9237,90.21,-0.2415,0.0418,0.2833,0.180374,36.435,-387.032957,-387.022415,-387.021471,-387.07114,9
116959,COCC#CCC1CN1,1.2772,86.72,-0.2455,0.036,0.2815,0.169224,35.41,-403.072377,-403.062008,-403.061063,-403.110307,9
116960,COCC#CCC1CO1,0.7936,83.27,-0.2456,0.0371,0.2827,0.156346,34.703,-422.954502,-422.944194,-422.94325,-422.992664,9
116961,COCC#CCN1CC1,1.1678,84.03,-0.2384,0.0321,0.2706,0.169185,35.227,-403.065954,-403.055809,-403.054865,-403.103121,9
116962,C1CC1CC#CCCO,1.3357,89.01,-0.2417,0.0568,0.2985,0.18101,36.925,-387.045997,-387.035419,-387.034475,-387.084211,9
116963,OCCC#CCC1CN1,2.266,85.33,-0.2432,0.0517,0.2949,0.169832,35.915,-403.085643,-403.075242,-403.074298,-403.123751,9
116964,OCCC#CCC1CO1,1.1569,81.66,-0.2469,0.0543,0.3012,0.156988,35.2,-422.967793,-422.957479,-422.956534,-423.005826,9
116965,C1CN1CC#CCCO,1.691,84.43,-0.2342,0.045,0.2791,0.16944,35.845,-403.078154,-403.067856,-403.066912,-403.115396,9
116966,CCCC#CCCC#C,0.9054,96.63,-0.2453,0.0446,0.2899,0.1794,38.853,-349.907009,-349.895753,-349.894808,-349.947124,9
116967,CCCC#CCCC#N,4.4625,91.17,-0.2589,0.0261,0.2851,0.169196,36.732,-366.015125,-366.004259,-366.003314,-366.054389,9
116968,COCC#CCCC#C,1.3334,89.9,-0.247,0.0323,0.2793,0.155422,37.047,-385.81398,-385.80301,-385.802066,-385.85269,9
116969,COCC#CCCC#N,4.6766,84.34,-0.2596,0.0175,0.277,0.145191,34.956,-401.921767,-401.911166,-401.910222,-401.96036,9
116970,C#CCCC#CCCO,1.4028,88.75,-0.249,0.0422,0.2912,0.156015,37.562,-385.827217,-385.816186,-385.815242,-385.866126,9
116971,C(CC#N)C#CCCO,4.0719,83.33,-0.2623,0.0238,0.2861,0.145746,35.461,-401.935225,-401.924552,-401.923608,-401.975372,9
116972,CCCC#CCCC=O,2.8055,90.95,-0.2441,-0.0254,0.2188,0.17926,37.682,-387.083709,-387.072477,-387.071532,-387.123352,9
116973,CCCC#CCNC=O,3.9355,87.65,-0.2452,0.0266,0.2718,0.169152,36.786,-403.154126,-403.143177,-403.142233,-403.193959,9
116974,CCCC#CCOC=N,3.8906,87.7,-0.2584,0.0205,0.2788,0.16861,36.626,-403.120341,-403.10943,-403.108486,-403.159921,9
116975,CCCC#CCOC=O,4.3881,83.26,-0.2649,0.0025,0.2675,0.156351,35.633,-423.023656,-423.012931,-423.011987,-423.063109,9
116976,COCC#CCCC=O,2.7441,84.49,-0.2468,-0.0277,0.2192,0.155223,35.906,-422.990596,-422.979599,-422.978655,-423.02992,9
116977,COCC#CCNC=O,4.6315,81.31,-0.2485,0.0217,0.2701,0.145093,35.036,-439.060555,-439.049843,-439.048899,-439.099787,9
116978,COCC#CCOC=N,3.773,81.01,-0.2609,0.0135,0.2744,0.14462,34.845,-439.026917,-439.016285,-439.015341,-439.065413,9
116979,COCC#CCOC=O,4.3886,76.57,-0.2651,-0.0024,0.2627,0.132364,33.855,-458.929884,-458.919431,-458.918487,-458.96833,9
116980,C(CC#CCCO)C=O,2.0041,83.15,-0.2466,-0.0269,0.2197,0.155778,36.424,-423.003971,-422.992918,-422.991974,-423.043819,9
116981,C(CO)C#CCNC=O,2.6661,79.84,-0.2481,0.0245,0.2727,0.145747,35.497,-439.074342,-439.063626,-439.062682,-439.113637,9
116982,OCCC#CCOC=N,2.7598,79.89,-0.2616,0.0182,0.2798,0.145175,35.35,-439.040476,-439.029785,-439.028841,-439.079574,9
116983,C(CO)C#CCOC=O,3.6982,75.51,-0.269,0.0004,0.2694,0.132897,34.361,-458.943677,-458.933159,-458.932215,-458.982992,9
116984,CCCC(=O)C#CC#C,2.8294,95.24,-0.2616,-0.0766,0.185,0.131933,35.621,-384.65821,-384.647897,-384.646953,-384.695012,9
116985,CCCC(=O)C#CC#N,3.9459,86.7,-0.2883,-0.1029,0.1854,0.121713,33.396,-400.754211,-400.744287,-400.743343,-400.790813,9
116986,CCNC(=O)C#CC#C,3.6588,92.98,-0.2538,-0.0559,0.1978,0.121733,34.885,-400.726366,-400.716268,-400.715323,-400.76358,9
116987,CCNC(=O)C#CC#N,5.3964,84.93,-0.2791,-0.0822,0.1969,0.111582,32.615,-416.823356,-416.813665,-416.812721,-416.860269,9
116988,CCOC(=N)C#CC#C,0.8718,93.68,-0.2558,-0.0571,0.1987,0.121541,34.464,-400.70228,-400.692461,-400.691517,-400.737856,9
116989,CCOC(=N)C#CC#N,3.7901,85.5,-0.2867,-0.0835,0.2032,0.111363,32.195,-416.799297,-416.789876,-416.788932,-416.834709,9
116990,CCOC(=O)C#CC#C,2.0265,88.49,-0.2625,-0.0675,0.1951,0.109278,33.467,-420.602244,-420.592509,-420.591565,-420.638014,9
116991,CCOC(=O)C#CC#N,4.7134,80.15,-0.2994,-0.0939,0.2055,0.099073,31.257,-436.698167,-436.688813,-436.687869,-436.733795,9
116992,CNCC(=O)C#CC#N,2.9662,84.44,-0.2415,-0.1078,0.1337,0.11086,32.571,-416.788094,-416.778411,-416.777467,-416.824048,9
116993,COCC(=O)C#CC#C,3.9811,88.74,-0.2649,-0.0794,0.1854,0.108297,33.603,-420.56366,-420.553734,-420.552789,-420.599765,9
116994,COCC(=O)C#CC#N,4.2363,80.43,-0.2841,-0.1059,0.1782,0.097932,31.513,-436.659194,-436.649613,-436.648669,-436.69515,9
116995,C#CC#CC(=O)CCO,1.5705,87.62,-0.2643,-0.0794,0.1848,0.108588,34.312,-420.577565,-420.567517,-420.566573,-420.613907,9
116996,C(CO)C(=O)C#CC#N,3.9947,79.11,-0.2846,-0.1058,0.1788,0.098327,32.103,-436.673208,-436.663541,-436.662597,-436.709375,9
116997,CCCC(=O)C#CC=O,3.0848,83.12,-0.2762,-0.0814,0.1947,0.13188,34.437,-421.822027,-421.811547,-421.810603,-421.859747,9
116998,CCNC(=O)C#CC=O,3.7695,81.15,-0.2694,-0.0803,0.1891,0.121641,33.691,-437.89063,-437.880314,-437.87937,-437.929128,9
116999,CCOC(=N)C#CC=O,2.6676,81.87,-0.2777,-0.0812,0.1965,0.121425,33.249,-437.866129,-437.856062,-437.855118,-437.903467,9
117000,CCOC(=O)C#CC=O,3.5228,76.66,-0.2834,-0.0801,0.2032,0.109166,32.311,-457.766152,-457.756203,-457.755259,-457.80314,9
117001,CNCC(=O)C#CC=O,2.3917,81.4,-0.2355,-0.0856,0.1499,0.121029,33.585,-437.856222,-437.845981,-437.845037,-437.893395,9
117002,COCC(=O)C#CC=O,3.5508,76.49,-0.2775,-0.0874,0.1901,0.107961,32.615,-457.727195,-457.716976,-457.716032,-457.764708,9
117003,C(CO)C(=O)C#CC=O,2.824,75.5,-0.2791,-0.0828,0.1963,0.108489,33.14,-457.741193,-457.730961,-457.730017,-457.778589,9
117004,CCC#CC(=O)CCO,2.2686,84.1,-0.2547,-0.0453,0.2094,0.155757,37.009,-423.015863,-423.004796,-423.003852,-423.055097,9
117005,CCC#CC(=O)COC,4.579,85.09,-0.2541,-0.0448,0.2093,0.155278,36.442,-423.002235,-422.991222,-422.990278,-423.041477,9
117006,CCCC(=O)C#CCC,3.2956,91.85,-0.251,-0.0419,0.2091,0.179221,38.273,-387.096166,-387.084895,-387.083951,-387.134795,9
117007,CCCC(=O)C#CCO,4.5183,84.72,-0.2555,-0.0458,0.2096,0.155311,37.07,-423.009304,-422.998148,-422.997204,-423.048412,9
117008,CCC#CC(=O)NCC,3.7853,89.48,-0.2456,-0.012,0.2337,0.168849,37.578,-403.164089,-403.152933,-403.151989,-403.204542,9
117009,CCNC(=O)C#CCO,5.1458,82.24,-0.2503,-0.0159,0.2344,0.145046,36.381,-439.076857,-439.065875,-439.064931,-439.116525,9
117010,CCOC(=N)C#CCC,1.9446,89.84,-0.2506,-0.0139,0.2366,0.168815,37.097,-403.139526,-403.128732,-403.127788,-403.177019,9
117011,CCOC(=N)C#CCO,2.7473,82.72,-0.253,-0.0173,0.2357,0.144976,35.875,-439.05334,-439.04266,-439.041716,-439.09157,9
117012,CCC#CC(=O)OCC,2.2643,85.32,-0.2612,-0.0272,0.2341,0.156476,36.153,-423.040905,-423.030175,-423.029231,-423.078662,9
117013,CCOC(=O)C#CCO,3.5921,78.14,-0.2703,-0.031,0.2394,0.13263,34.937,-458.953917,-458.94332,-458.942376,-458.992065,9
117014,COCC(=O)C#CCO,5.6398,78.26,-0.2586,-0.0487,0.2098,0.131506,35.214,-458.915019,-458.904194,-458.90325,-458.953485,9
117015,C(CO)C(=O)C#CCO,3.266,77.25,-0.2592,-0.0492,0.2101,0.131959,35.782,-458.92894,-458.918049,-458.917104,-458.967475,9
117016,CCCC(=O)C(=O)C#C,0.3514,77.24,-0.2518,-0.1015,0.1503,0.131435,35.174,-421.8203,-421.810024,-421.809079,-421.85706,9
117017,CCCC(=O)C(=O)C#N,4.1083,71.75,-0.2801,-0.1315,0.1487,0.12077,33.441,-437.917973,-437.907985,-437.907041,-437.954501,9
117018,CCNC(=N)C(=O)C#C,0.4683,79.94,-0.2298,-0.0868,0.143,0.133387,35.393,-417.993979,-417.983718,-417.982774,-418.031265,9
117019,CCNC(=N)C(=O)C#N,3.702,74.77,-0.2499,-0.1158,0.1341,0.122637,33.743,-434.091908,-434.081927,-434.080982,-434.128604,9
117020,CCNC(=O)C(=O)C#C,1.0835,75.44,-0.2507,-0.0904,0.1603,0.121604,34.014,-437.894425,-437.884534,-437.88359,-437.930805,9
117021,CCOC(=N)C(=O)C#C,3.2489,74.73,-0.2768,-0.0909,0.1859,0.121203,33.742,-437.867601,-437.857879,-437.856934,-437.903164,9
117022,CCOC(=N)C(=O)C#N,3.1708,70.1,-0.2921,-0.1187,0.1733,0.110352,32.141,-453.962496,-453.953006,-453.952062,-453.997984,9
117023,CCOC(=O)C(=O)C#C,1.5242,70.35,-0.2656,-0.0955,0.1701,0.10895,32.867,-457.763033,-457.753388,-457.752444,-457.799043,9
117024,CCOC(=O)C(=O)C#N,4.7232,65.47,-0.2953,-0.1258,0.1695,0.09801,31.305,-473.861088,-473.851607,-473.850663,-473.897012,9
117025,CNCC(=O)C(=O)C#N,3.0069,68.1,-0.2414,-0.1361,0.1053,0.109775,32.667,-453.950623,-453.940813,-453.939869,-453.986849,9
117026,COCC(=O)C(=O)C#C,0.6959,71.22,-0.2555,-0.1057,0.1498,0.107558,33.373,-457.726035,-457.716063,-457.715119,-457.762222,9
117027,COCC(=O)C(=O)C#N,4.5926,65.9,-0.2839,-0.1359,0.148,0.096857,31.655,-473.82284,-473.813146,-473.812202,-473.858849,9
117028,C#CC(=O)C(=O)CCO,1.667,69.84,-0.2556,-0.1041,0.1515,0.107982,33.897,-457.739608,-457.729562,-457.728618,-457.776104,9
117029,C(CO)C(=O)C(=O)C#N,3.8465,64.43,-0.2842,-0.1341,0.1501,0.097297,32.158,-473.836993,-473.827238,-473.826294,-473.873252,9
117030,CCCC(=O)C(=O)C=O,2.0177,70.8,-0.2459,-0.1125,0.1334,0.131154,34.338,-458.99015,-458.979804,-458.97886,-459.027299,9
117031,CCNC(=N)C(=O)C=O,2.1953,73.38,-0.2324,-0.1211,0.1113,0.133632,34.203,-455.164827,-455.154812,-455.153868,-455.201161,9
117032,CCNC(=O)C(=O)C=O,3.8795,68.61,-0.2442,-0.1177,0.1264,0.121538,33.087,-475.06365,-475.053693,-475.052749,-475.100768,9
117033,CCOC(=N)C(=O)C=O,1.3872,68.67,-0.2592,-0.1101,0.149,0.120842,32.96,-475.037255,-475.027406,-475.026462,-475.073581,9
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117247,CCCC(=O)C1CCC1,2.4146,87.29,-0.2371,-0.0086,0.2285,0.20466,36.681,-388.310134,-388.29989,-388.298946,-388.347048,9
117248,CCCC(=O)C1CCO1,3.4297,79.52,-0.2341,-0.0155,0.2187,0.180612,34.996,-424.226394,-424.216292,-424.215348,-424.263454,9
117249,CCCC(=O)C1COC1,3.2589,79.42,-0.2492,-0.019,0.2303,0.180797,34.872,-424.226181,-424.216112,-424.215167,-424.263116,9
117250,CCCC(=O)N1CCC1,3.7115,85.13,-0.2318,0.0365,0.2682,0.193452,35.744,-404.374798,-404.364432,-404.363488,-404.412482,9
117251,CCNC(=O)C1CCC1,3.2847,85.24,-0.2398,0.0307,0.2705,0.194551,35.869,-404.379892,-404.369894,-404.36895,-404.41696,9
117252,CCNC(=O)C1CCO1,2.7166,76.54,-0.2337,0.0319,0.2655,0.170897,33.919,-440.303673,-440.293996,-440.293052,-440.340053,9
117253,CCNC(=O)C1COC1,4.5578,77.25,-0.244,0.0194,0.2634,0.170694,34.089,-440.296187,-440.286326,-440.285381,-440.335063,9
117254,CCNC(=O)N1CCC1,3.6741,82.07,-0.2298,0.0623,0.2921,0.182873,35.125,-420.433917,-420.423893,-420.422949,-420.470607,9
117255,CCOC(=N)C1CCC1,1.3455,84.56,-0.2557,0.0354,0.2911,0.194066,35.566,-404.35377,-404.343947,-404.343002,-404.389745,9
117256,CCOC(=N)C1CCO1,2.4399,76.89,-0.2565,0.0302,0.2866,0.170427,33.734,-440.276775,-440.267167,-440.266223,-440.312585,9
117257,CCOC(=N)C1COC1,1.9955,76.97,-0.2533,0.0204,0.2737,0.170603,33.555,-440.269669,-440.260141,-440.259197,-440.305486,9
117258,CCOC(=O)C1CCC1,1.6851,80.99,-0.2629,0.0131,0.276,0.181936,34.578,-424.259424,-424.249635,-424.248691,-424.296479,9
117259,CCOC(=O)C1CCN1,2.3002,76.26,-0.2276,0.0106,0.2383,0.170723,33.738,-440.299162,-440.289531,-440.288587,-440.335247,9
117260,CCOC(=O)C1CCO1,1.3881,72.87,-0.2467,-0.0031,0.2436,0.158147,32.81,-460.174694,-460.165148,-460.164204,-460.211581,9
117261,CCOC(=O)C1COC1,3.178,73.2,-0.2499,0.0018,0.2517,0.158147,32.776,-460.17525,-460.165657,-460.164712,-460.212101,9
117262,CCOC(=O)N1CCC1,2.6456,78.14,-0.2355,0.0554,0.2909,0.170533,33.747,-440.316596,-440.306767,-440.305823,-440.353018,9
117263,COCC(=O)C1CCC1,2.6622,80.53,-0.2401,-0.0129,0.2272,0.18066,35.014,-424.219622,-424.209565,-424.208621,-424.256469,9
117264,COCC(=O)C1CCO1,3.0897,71.91,-0.2293,-0.0219,0.2074,0.156887,33.298,-460.13709,-460.127363,-460.126418,-460.173719,9
117265,COCC(=O)C1COC1,3.8023,72.71,-0.2462,-0.0238,0.2223,0.156957,33.149,-460.136368,-460.126571,-460.125627,-460.172921,9
117266,COCC(=O)N1CCC1,3.0649,76.81,-0.2311,0.024,0.2551,0.170289,33.824,-440.28362,-440.273855,-440.272911,-440.319362,9
117267,C1CC(C1)C(=O)CCO,1.189,79.84,-0.2409,-0.0113,0.2297,0.181224,35.425,-424.230237,-424.220207,-424.219263,-424.266942,9
117268,OCCC(=O)C1CCO1,2.5428,72.2,-0.2377,-0.0189,0.2189,0.157188,33.725,-460.146368,-460.136484,-460.13554,-460.183248,9
117269,C1C(CO1)C(=O)CCO,2.3141,72.11,-0.2516,-0.0226,0.229,0.157422,33.577,-460.146083,-460.136259,-460.135315,-460.182739,9
117270,C1CN(C1)C(=O)CCO,2.5693,77.78,-0.2339,0.0338,0.2677,0.170074,34.474,-440.295279,-440.285115,-440.284171,-440.332918,9
117271,CC#CCC(=O)CCO,0.8435,81.58,-0.2404,-0.0128,0.2276,0.154703,37.509,-423.015891,-423.004425,-423.003481,-423.056969,9
117272,CCCC(=O)CC#CC,2.1462,89.2,-0.2371,-0.0089,0.2282,0.178147,38.779,-387.095861,-387.084212,-387.083268,-387.13611,9
117273,CCNC(=O)CC#CC,3.967,85.72,-0.2356,0.0375,0.2731,0.168512,37.683,-403.169435,-403.15825,-403.157305,-403.208758,9
117274,CCOC(=N)CC#CC,1.2536,86.22,-0.2543,0.037,0.2913,0.168072,37.421,-403.143192,-403.132089,-403.131145,-403.181957,9
117275,CCOC(=O)CC#CC,2.0346,80.99,-0.2437,0.0152,0.2589,0.155884,36.422,-423.043368,-423.032387,-423.031443,-423.083367,9
117276,CC#CCC(=O)COC,3.2052,82.92,-0.2392,-0.012,0.2273,0.154257,36.961,-423.001314,-422.989986,-422.989042,-423.040849,9
117277,CC(=N)NC(=O)CCO,3.7813,75.01,-0.2454,-0.0122,0.2332,0.157611,36.335,-456.384034,-456.373484,-456.37254,-456.421095,9
117278,CC(=N)OC(=O)CCO,2.4339,70.74,-0.2631,-0.0196,0.2436,0.144455,35.388,-476.260719,-476.250308,-476.249364,-476.297723,9
117279,CC(=O)CC(=O)CCO,1.4903,73.62,-0.2499,-0.0427,0.2072,0.155082,36.568,-460.197619,-460.186871,-460.185927,-460.235435,9
117280,CC(=O)NC(=N)CCO,4.5935,75.71,-0.2335,-0.0035,0.23,0.156952,36.709,-456.371673,-456.360857,-456.359913,-456.40966,9
117281,CC(=O)NC(=O)CCO,4.3968,71.2,-0.2437,-0.0204,0.2233,0.144474,35.821,-476.27709,-476.266383,-476.265439,-476.314825,9
117282,CC(=O)OC(=N)CCO,1.947,70.17,-0.2754,-0.0041,0.2713,0.144189,35.485,-476.254319,-476.243776,-476.242832,-476.29174,9
117283,CCCC(=N)NC(=O)C,4.8109,82.33,-0.2429,-0.0096,0.2334,0.18074,37.708,-420.463624,-420.452692,-420.451748,-420.501571,9
117284,CCCC(=N)NC(=O)N,5.3849,78.68,-0.2445,0.0108,0.2553,0.17054,37.301,-436.526113,-436.51565,-436.514706,-436.562508,9
117285,CCCC(=N)OC(C)=O,3.199,78.01,-0.261,-0.0171,0.2439,0.167741,36.723,-440.340724,-440.330008,-440.329064,-440.378125,9
117286,CCCC(=N)OC(N)=O,4.237,74.25,-0.2599,0.0104,0.2702,0.157364,36.433,-456.406866,-456.396371,-456.395426,-456.443763,9
117287,CCCC(=O)CC(=O)C,1.3925,80.89,-0.2474,-0.0404,0.207,0.178548,37.83,-424.278174,-424.267216,-424.266272,-424.31603,9
117288,CCCC(=O)CC(=O)N,2.6813,77.64,-0.2448,-0.0292,0.2156,0.16881,36.812,-440.35283,-440.34243,-440.341486,-440.38983,9
117289,CCCC(=O)NC(=N)C,0.8524,84.06,-0.2512,-0.0071,0.2442,0.181206,37.452,-420.465427,-420.45472,-420.453775,-420.502757,9
117290,CCCC(=O)NC(=O)C,5.64,78.62,-0.2409,-0.0175,0.2233,0.167839,37.121,-440.357021,-440.346067,-440.345122,-440.395109,9
117291,CCCC(=O)NC(=N)N,0.7957,80.39,-0.229,-0.0012,0.2277,0.170685,36.952,-436.528631,-436.518314,-436.517369,-436.565368,9
117292,CCCC(=O)NC(=O)N,5.8391,74.89,-0.2455,-0.0026,0.2429,0.157813,36.47,-456.419962,-456.409496,-456.408552,-456.457124,9
117293,CCCC(=O)OC(C)=N,2.1434,78.02,-0.2743,-0.0063,0.268,0.16772,36.701,-440.336682,-440.325977,-440.325032,-440.374296,9
117294,CCNC(=[NH2+])CC([O-])=O,1.0821,74.45,-0.19,0.042,0.232,0.156002,38.62,-456.400799,-456.389218,-456.388274,-456.440425,9
117295,CCNC(=O)CC(=O)C,2.2567,78.74,-0.2421,-0.0303,0.2118,0.168351,36.789,-440.350388,-440.339707,-440.338762,-440.388375,9
117296,CCNC(=O)CC(=O)N,3.6053,75.08,-0.2413,0.0128,0.2542,0.158791,35.915,-456.423868,-456.413689,-456.412745,-456.461129,9
117297,CCNC(=O)NC(=N)C,3.6985,79.87,-0.2373,0.0059,0.2432,0.170611,36.655,-436.533544,-436.523111,-436.522167,-436.570491,9
117298,CCNC(=O)NC(=O)C,6.2912,76.38,-0.2427,0.0014,0.2441,0.157014,36.731,-456.416856,-456.405985,-456.405041,-456.455326,9
117299,CCNC(=O)NC(=O)N,5.9997,72.42,-0.2507,0.0202,0.2709,0.14703,36.049,-472.479836,-472.469494,-472.46855,-472.516719,9
117300,CCNC(=O)OC(C)=N,3.3173,75.67,-0.2541,0.0158,0.2699,0.157026,36.173,-456.398328,-456.387724,-456.38678,-456.436439,9
117301,CCOC(=N)CC(C)=O,3.4424,78.15,-0.248,-0.0248,0.2232,0.167722,36.778,-440.321661,-440.310987,-440.310043,-440.359232,9
117302,CCOC(=N)CC(N)=O,4.3218,74.52,-0.2492,0.0179,0.2671,0.157801,36.287,-456.39391,-456.383456,-456.382511,-456.430886,9
117303,CCOC(=N)NC(=O)C,4.1445,75.75,-0.2526,-0.004,0.2486,0.157339,35.915,-456.401611,-456.391095,-456.390151,-456.439017,9
117304,CCOC(=N)NC(=O)N,3.401,72.31,-0.2466,0.0198,0.2664,0.14688,35.578,-472.453589,-472.443483,-472.442538,-472.489928,9
117305,CCOC(=O)CC(=O)C,2.5251,74.32,-0.2498,-0.0223,0.2275,0.155823,35.696,-460.224761,-460.214311,-460.213367,-460.262438,9
117306,CCOC(=O)CC(=O)N,3.5799,70.55,-0.2468,-0.0032,0.2436,0.146165,34.739,-476.300645,-476.290744,-476.289799,-476.337049,9
117307,CCOC(=O)NC(=N)C,4.4054,76.72,-0.2465,0.0082,0.2547,0.157407,35.944,-456.398112,-456.387561,-456.386617,-456.435719,9
117308,CCOC(=O)NC(=O)C,5.0626,72.07,-0.2534,-0.0073,0.2461,0.144877,35.078,-476.301443,-476.290956,-476.290012,-476.339041,9
117309,CCOC(=O)NC(=N)N,1.7451,73.34,-0.2295,0.0192,0.2486,0.147717,34.98,-472.470183,-472.460431,-472.459487,-472.505683,9
117310,CCOC(=O)NC(=O)N,5.2616,68.25,-0.2589,0.0143,0.2732,0.134812,34.499,-492.364198,-492.354192,-492.353248,-492.400613,9
117311,CNCC(=O)OC(C)=N,2.3881,74.17,-0.2295,-0.0092,0.2203,0.156919,35.831,-456.37068,-456.360252,-456.359308,-456.407625,9
117312,CC(=O)NC(=N)COC,5.8876,76.15,-0.2441,-0.0114,0.2327,0.156455,36.035,-456.367463,-456.356655,-456.355711,-456.405831,9
117313,COCC(=N)NC(=O)N,6.4269,72.48,-0.2452,0.0089,0.2541,0.146277,35.608,-472.429891,-472.41956,-472.418616,-472.466667,9
117314,COCC(=N)OC(C)=O,2.2905,70.34,-0.2577,-0.0256,0.2321,0.144229,34.784,-476.247582,-476.237151,-476.236207,-476.285244,9
117315,COCC(=N)OC(N)=O,4.7138,67.11,-0.2556,-0.0007,0.2549,0.133847,34.536,-492.311563,-492.301396,-492.300452,-492.34846,9
117316,CC(=O)CC(=O)COC,2.0184,74.83,-0.2507,-0.0425,0.2082,0.154571,36.046,-460.184357,-460.173657,-460.172713,-460.222079,9
117317,COCC(=O)CC(=O)N,2.6334,71.49,-0.2478,-0.032,0.2157,0.144903,35.011,-476.259015,-476.248902,-476.247958,-476.295589,9
117318,CC(=N)NC(=O)COC,1.1095,76.14,-0.249,-0.0126,0.2365,0.158005,35.381,-456.377137,-456.366982,-456.366038,-456.413236,9
117319,CC(=O)NC(=O)COC,5.332,70.83,-0.2402,-0.0239,0.2162,0.144853,34.915,-476.2693,-476.258951,-476.258007,-476.306124,9
117320,COCC(=O)NC(=N)N,1.4502,72.32,-0.2307,-0.0054,0.2253,0.14741,34.928,-472.44038,-472.430593,-472.429648,-472.475766,9
117321,COCC(=O)NC(=O)N,5.9502,67.22,-0.242,-0.0077,0.2343,0.134643,34.403,-492.332507,-492.322556,-492.321612,-492.368695,9
117322,COCC(=O)OC(C)=N,2.4358,71.81,-0.2684,-0.0101,0.2583,0.143806,34.917,-476.242046,-476.231609,-476.230665,-476.279229,9
117323,C(CO)C(=O)NC(=N)N,2.7982,72.52,-0.2275,-0.0076,0.2199,0.14697,35.994,-472.445081,-472.434887,-472.433943,-472.481642,9
117324,C(CO)C(=O)CC(=O)N,3.2076,70.3,-0.2467,-0.033,0.2137,0.145326,35.573,-476.272385,-476.26219,-476.261245,-476.309244,9
117325,C(CO)C(=N)NC(=O)N,3.5372,71.59,-0.2497,0.0002,0.2499,0.147591,35.488,-472.454235,-472.444169,-472.443225,-472.490542,9
117326,C(CO)C(=O)NC(=O)N,4.677,67.47,-0.2482,-0.0051,0.2431,0.1343,35.24,-492.340216,-492.329906,-492.328962,-492.377757,9
117327,NC(=O)OC(=N)CCO,2.9131,67.79,-0.2697,-0.0081,0.2616,0.134554,34.388,-492.325685,-492.315813,-492.314868,-492.362325,9
117328,CC(C)CC(=O)CCO,1.0133,82.93,-0.2441,-0.0104,0.2337,0.202045,40.387,-425.452788,-425.441261,-425.440317,-425.490961,9
117329,CC(C)NC(=O)CCO,2.1627,80.96,-0.2421,0.0358,0.2778,0.191617,39.767,-441.524114,-441.512635,-441.51169,-441.563394,9
117330,CC(C)OC(=N)CCO,1.5431,80.57,-0.2534,0.0286,0.282,0.191808,39.208,-441.499713,-441.48863,-441.487686,-441.537169,9
117331,CC(C)OC(=O)CCO,0.5963,76.48,-0.2664,0.0186,0.2851,0.179056,38.489,-461.405979,-461.394847,-461.393903,-461.443659,9
117332,CC(O)CC(=O)CCO,2.1868,76.06,-0.2408,-0.0102,0.2305,0.178824,39.051,-461.377344,-461.36618,-461.365236,-461.414924,9
117333,CCCC(=O)CC(C)C,2.2648,90.34,-0.2401,-0.0066,0.2334,0.225469,41.65,-389.532753,-389.521011,-389.520067,-389.571111,9
117334,CCCC(=O)CC(C)O,3.3911,83.65,-0.2501,-0.0218,0.2283,0.202641,39.676,-425.462902,-425.451796,-425.450852,-425.500238,9
117335,CCCC(=O)NC(C)C,3.2414,88.52,-0.2387,0.0387,0.2774,0.215055,41.0,-405.603828,-405.592149,-405.591205,-405.643482,9
117336,CCCC(=O)OC(C)C,1.648,83.83,-0.2636,0.022,0.2855,0.202425,39.773,-425.486172,-425.474786,-425.473842,-425.52441,9
117337,CCNC(=O)CC(C)C,3.2138,87.94,-0.2405,0.0364,0.2769,0.215383,40.834,-405.601869,-405.590353,-405.589408,-405.640317,9
117338,CCNC(=O)CC(C)O,4.8501,81.62,-0.2464,0.0219,0.2683,0.192729,38.621,-441.533708,-441.522887,-441.521942,-441.571349,9
117339,CCNC(=O)NC(C)C,3.3814,85.42,-0.2359,0.0652,0.3011,0.204005,40.647,-421.661978,-421.650455,-421.649511,-421.700602,9
117340,CCNC(=O)OC(C)C,2.2261,81.1,-0.2467,0.0662,0.3129,0.191847,39.154,-441.548205,-441.537006,-441.536062,-441.586621,9
117341,CCOC(=N)CC(C)O,2.537,81.03,-0.2496,0.0374,0.2871,0.191996,38.995,-441.502604,-441.491725,-441.490781,-441.539215,9
117342,CCOC(=N)OC(C)C,2.3208,81.5,-0.2423,0.0671,0.3093,0.191397,38.9,-441.511631,-441.50065,-441.499706,-441.548571,9
117343,CCOC(=O)CC(C)C,1.6814,83.79,-0.2651,0.0197,0.2848,0.202726,39.574,-425.482026,-425.470748,-425.469804,-425.519987,9
117344,CCOC(=O)CC(C)O,3.2907,77.22,-0.2547,0.0055,0.2602,0.179946,37.588,-461.412144,-461.401512,-461.400568,-461.44901,9
117345,CCOC(=O)CN(C)C,1.868,80.76,-0.2136,0.0175,0.2311,0.191442,38.271,-441.507025,-441.496087,-441.495143,-441.544243,9
117346,CCOC(=O)NC(C)C,2.2669,81.21,-0.2455,0.0655,0.311,0.191754,39.192,-441.546059,-441.53478,-441.533836,-441.584324,9
117347,CN(C)CC(=O)CCO,1.3472,80.08,-0.222,-0.0142,0.2078,0.190703,39.166,-441.479157,-441.467883,-441.466939,-441.516894,9
117348,CC(C)OC(=O)CNC,1.7988,79.9,-0.2227,0.0177,0.2405,0.191688,38.875,-441.520498,-441.509404,-441.508459,-441.557777,9
117349,COCC(=N)OC(C)C,2.4075,80.35,-0.253,0.0231,0.276,0.191275,38.706,-441.483481,-441.472482,-441.471537,-441.520653,9
117350,CC(C)CC(=O)COC,3.3048,84.12,-0.243,-0.0095,0.2334,0.201532,39.843,-425.438815,-425.427348,-425.426404,-425.476798,9
117351,COCC(=O)CC(C)O,4.391,77.31,-0.2399,-0.0092,0.2306,0.178271,38.535,-461.363568,-461.352449,-461.351504,-461.401074,9
117352,CN(C)CC(=O)COC,2.9735,80.43,-0.2214,-0.0176,0.2038,0.190616,38.585,-441.467032,-441.455944,-441.455,-441.504297,9
117353,CC(C)NC(=O)COC,2.9526,80.3,-0.2335,0.0351,0.2686,0.191904,38.903,-441.516335,-441.50525,-441.504306,-441.553906,9
117354,CC(C)OC(=O)COC,2.6798,77.49,-0.2614,0.0192,0.2806,0.178518,37.985,-461.391762,-461.38065,-461.379706,-461.429365,9
117355,CCCC(=N)OC1CC1,2.1545,84.58,-0.2595,0.0328,0.2923,0.192947,36.665,-404.346537,-404.336372,-404.335428,-404.382955,9
117356,CCCC(=O)CC1CC1,2.3901,86.74,-0.2354,-0.007,0.2284,0.203722,37.762,-388.305664,-388.295044,-388.2941,-388.344036,9
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117375,CCOC(=O)CC1CO1,2.5415,73.55,-0.2683,0.0145,0.2828,0.156857,34.009,-460.177655,-460.167767,-460.166823,-460.214542,9
117376,CCOC(=O)CN1CC1,2.1097,77.04,-0.2362,0.0159,0.2522,0.169226,34.583,-440.28565,-440.275824,-440.27488,-440.321846,9
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117379,COCC(=N)OC1CC1,2.1795,76.92,-0.2544,0.0197,0.2741,0.169139,34.877,-440.254083,-440.244212,-440.243268,-440.290427,9
117380,COCC(=O)CC1CC1,3.3492,80.79,-0.2414,-0.0085,0.2329,0.179538,36.069,-424.212885,-424.202515,-424.20157,-424.250188,9
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117400,CN=COC(=O)CCO,1.4472,74.98,-0.2625,-0.0192,0.2433,0.144176,35.262,-476.247457,-476.236917,-476.235973,-476.284514,9
117401,CNCC(=O)OC=NC,0.7742,78.46,-0.232,-0.0202,0.2118,0.156746,35.709,-456.361818,-456.351289,-456.350345,-456.398674,9
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117411,CCCC(=O)OCC#N,3.1167,74.86,-0.2921,-0.0058,0.2863,0.145088,34.383,-439.135249,-439.124966,-439.124022,-439.173266,9
117412,CCNC(=O)CCC#C,3.4754,83.84,-0.2459,0.0279,0.2738,0.168311,37.741,-403.15746,-403.146565,-403.145621,-403.195971,9
117413,CCNC(=O)CCC#N,5.1868,78.69,-0.263,0.0145,0.2775,0.158061,35.631,-419.26643,-419.255894,-419.25495,-419.304925,9
117414,CCNC(=O)NCC#C,3.5283,80.38,-0.2437,0.0371,0.2808,0.157379,37.267,-419.211339,-419.200637,-419.199693,-419.249253,9
117415,CCNC(=O)NCC#N,4.8635,76.21,-0.2584,0.0209,0.2793,0.146702,35.494,-435.318271,-435.307778,-435.306834,-435.356039,9
117416,CCNC(=O)OCC#C,2.2392,76.83,-0.2534,0.0289,0.2823,0.144893,35.811,-439.092607,-439.082114,-439.08117,-439.130769,9
117417,CCNC(=O)OCC#N,3.9834,71.89,-0.269,0.0066,0.2755,0.134541,33.759,-455.197805,-455.187665,-455.186721,-455.236245,9
117418,CCOC(=N)CCC#C,0.6701,83.74,-0.2619,0.03,0.2919,0.168257,37.26,-403.130602,-403.120007,-403.119063,-403.167482,9
117419,CCOC(=N)CCC#N,3.2313,78.73,-0.2763,0.0095,0.2857,0.158154,35.092,-419.239136,-419.228928,-419.227984,-419.275998,9
117420,CCOC(=N)NCC#N,3.5755,74.66,-0.252,0.013,0.265,0.14673,34.835,-435.286569,-435.276492,-435.275547,-435.323082,9
117421,CCOC(=N)OCC#C,0.9465,77.28,-0.2612,0.0197,0.281,0.144458,35.467,-439.053507,-439.043278,-439.042334,-439.089917,9
117422,CCOC(=N)OCC#N,2.7791,70.4,-0.266,0.0021,0.268,0.134571,33.271,-455.160437,-455.150812,-455.149867,-455.19633,9
117423,CCOC(=O)CCC#C,2.0048,79.35,-0.2619,0.0127,0.2746,0.155672,36.451,-423.037344,-423.026691,-423.025747,-423.07525,9
117424,CCOC(=O)CCC#N,4.5216,74.32,-0.2868,-0.0011,0.2857,0.145452,34.349,-439.145595,-439.135324,-439.13438,-439.183205,9
117425,CCOC(=O)NCC#C,2.1902,76.22,-0.2567,0.0337,0.2905,0.145077,35.744,-439.094599,-439.084197,-439.083253,-439.132079,9
117426,CCOC(=O)NCC#N,3.9202,71.22,-0.2799,0.0135,0.2934,0.13473,33.717,-455.200896,-455.190871,-455.189927,-455.238073,9
117427,C[NH2+]CC(=O)[N-]CC#N,7.3567,77.39,-0.2665,0.008,0.2745,0.147199,34.048,-435.276373,-435.266485,-435.265541,-435.313182,9
117428,CNCC(=O)OCC#C,1.2458,74.59,-0.2266,0.0085,0.2351,0.144908,35.427,-439.064221,-439.053949,-439.053005,-439.101326,9
117429,CNCC(=O)OCC#N,3.1195,70.93,-0.2335,-0.0109,0.2226,0.134291,33.323,-455.168072,-455.158137,-455.157193,-455.205089,9
117430,COCC(=N)OCC#C,2.2987,77.7,-0.2567,0.0198,0.2765,0.143744,35.537,-439.026282,-439.015862,-439.014918,-439.063158,9
117431,COCC(=N)OCC#N,3.4552,70.63,-0.2688,-0.0079,0.2609,0.133987,33.308,-455.132197,-455.122342,-455.121398,-455.168764,9
117432,COCC(=O)CCC#C,3.3254,79.83,-0.2482,-0.017,0.2312,0.154423,36.742,-422.994491,-422.983592,-422.982648,-423.033131,9
117433,COCC(=O)CCC#N,4.2863,74.84,-0.2666,-0.031,0.2355,0.144194,34.64,-439.102835,-439.092299,-439.091355,-439.141479,9
117434,COCC(=O)NCC#C,3.9968,77.45,-0.2489,0.0196,0.2684,0.144138,35.979,-439.057732,-439.047081,-439.046136,-439.095802,9
117435,COCC(=O)NCC#N,4.257,72.29,-0.2681,0.0021,0.2702,0.133782,33.94,-455.163825,-455.15357,-455.152626,-455.201462,9
117436,COCC(=O)OCC#C,2.4666,73.34,-0.2664,0.0092,0.2756,0.131517,34.641,-458.935965,-458.925563,-458.924619,-458.973601,9
117437,COCC(=O)OCC#N,2.9472,68.38,-0.277,-0.0089,0.2681,0.12109,32.64,-475.040184,-475.030123,-475.029178,-475.077945,9
117438,OCCC(=N)OCC#C,1.5446,76.78,-0.2608,0.0211,0.2819,0.144401,36.02,-439.041319,-439.030916,-439.029971,-439.078071,9
117439,OCCC(=N)OCC#N,3.3542,71.88,-0.2699,-0.0024,0.2675,0.133936,34.033,-455.145082,-455.13503,-455.134086,-455.181663,9
117440,C#CCCC(=O)CCO,1.2597,78.74,-0.2487,-0.0177,0.2309,0.155062,37.24,-423.00862,-422.99775,-422.996806,-423.046559,9
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117442,C#CCNC(=O)CCO,1.9107,76.29,-0.2494,0.0221,0.2716,0.144765,36.456,-439.073299,-439.062629,-439.061685,-439.111528,9
117443,C(CO)C(=O)NCC#N,3.6983,71.1,-0.2693,0.0036,0.273,0.134382,34.406,-455.179531,-455.169254,-455.16831,-455.21747,9
117444,C#CCOC(=O)CCO,0.0824,72.45,-0.2711,0.0087,0.2798,0.132068,35.123,-458.950263,-458.939855,-458.938911,-458.987924,9
117445,C(CO)C(=O)OCC#N,3.7124,67.5,-0.2801,-0.0094,0.2707,0.121644,33.109,-475.054552,-475.044496,-475.043552,-475.09215,9
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117450,CCCC(=O)COC=O,5.8378,74.54,-0.2645,-0.0338,0.2307,0.155654,35.223,-460.204859,-460.194467,-460.193523,-460.242,9
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117456,CCNC(=O)COC=O,6.973,72.35,-0.2619,0.0019,0.2638,0.145621,34.422,-476.273677,-476.263501,-476.262557,-476.311112,9
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117464,CCOC(=O)CCC=O,3.59,75.13,-0.254,-0.0236,0.2304,0.155599,35.2,-460.214424,-460.203831,-460.202887,-460.252669,9
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117466,CCOC(=O)COC=N,4.8481,72.53,-0.2597,-0.0008,0.2589,0.145089,34.209,-476.249427,-476.239244,-476.2383,-476.28657,9
117467,CCOC(=O)COC=O,5.7611,67.75,-0.2767,-0.0091,0.2676,0.132881,33.19,-496.152768,-496.142795,-496.141851,-496.189605,9
117468,CCOC(=O)NCC=O,3.406,71.9,-0.2513,-0.0316,0.2196,0.144744,34.773,-476.274949,-476.264518,-476.263574,-476.312652,9
117469,CNCC(=O)OCC=O,1.8461,70.76,-0.234,-0.0385,0.1955,0.144393,34.487,-476.244072,-476.23369,-476.232745,-476.282208,9
117470,COCC(=N)OCC=O,0.801,70.68,-0.2647,-0.0436,0.2211,0.143813,34.418,-476.208377,-476.197945,-476.197001,-476.246319,9
117471,COCC(=O)CCC=O,4.3302,75.21,-0.2498,-0.0246,0.2252,0.154386,35.585,-460.17558,-460.164757,-460.163813,-460.214237,9
117472,COCC(=O)CNC=O,3.033,70.58,-0.2514,-0.0373,0.2141,0.144816,34.402,-476.24739,-476.237155,-476.236211,-476.284689,9
117473,COCC(=O)COC=N,5.3595,73.23,-0.2499,-0.0307,0.2191,0.143894,34.463,-476.20611,-476.195785,-476.194841,-476.243129,9
117474,COCC(=O)COC=O,6.5813,68.48,-0.2673,-0.0378,0.2296,0.131675,33.444,-496.109549,-496.099429,-496.098484,-496.146302,9
117475,COCC(=O)NCC=O,3.5365,71.08,-0.2513,-0.033,0.2183,0.144864,34.484,-476.245257,-476.235008,-476.234064,-476.282327,9
117476,COCC(=O)OCC=O,3.54,68.15,-0.2658,-0.0376,0.2283,0.131259,33.578,-496.115419,-496.105031,-496.104087,-496.153737,9
117477,OCCC(=N)OCC=O,1.1961,71.02,-0.2658,-0.0429,0.2228,0.143899,35.085,-476.221738,-476.211178,-476.210233,-476.259588,9
117478,C(CC(=O)CCO)C=O,3.1078,74.79,-0.2527,-0.0253,0.2274,0.15494,35.994,-460.185858,-460.175048,-460.174104,-460.224138,9
117479,C(CO)C(=O)CNC=O,3.5489,70.83,-0.2517,-0.0333,0.2184,0.144909,34.932,-476.259849,-476.249371,-476.248427,-476.298076,9
117480,OCCC(=O)COC=N,4.2518,71.9,-0.2509,-0.0305,0.2204,0.144429,34.974,-476.220961,-476.210583,-476.209639,-476.258122,9
117481,C(CO)C(=O)COC=O,5.0325,67.15,-0.2684,-0.0376,0.2308,0.132222,33.949,-496.124517,-496.11435,-496.113406,-496.161393,9
117482,C(CO)C(=O)NCC=O,2.7129,71.48,-0.2525,-0.033,0.2195,0.144481,35.406,-476.253267,-476.242618,-476.241674,-476.291564,9
117483,C(CO)C(=O)OCC=O,2.5803,67.16,-0.2655,-0.0367,0.2288,0.13174,34.081,-496.129839,-496.119412,-496.118468,-496.168497,9
117484,CCOC(=NC)C#CC,1.5859,90.87,-0.2386,-0.0114,0.2272,0.167243,38.024,-403.135032,-403.123649,-403.122705,-403.173759,9
117485,CCNC(=NC)C(=O)C,0.7784,85.67,-0.2145,-0.0521,0.1624,0.17942,38.793,-420.427385,-420.416206,-420.415262,-420.46531,9
117486,CCNC(=NC)C(=O)N,3.8174,81.49,-0.2247,-0.0185,0.2062,0.169709,38.0,-436.500188,-436.48946,-436.488516,-436.536574,9
117487,CCOC(=NC)C(=O)C,2.2345,80.43,-0.2342,-0.0564,0.1778,0.166851,37.613,-440.308396,-440.297451,-440.296507,-440.346726,9
117488,CCOC(=NC)C(=O)N,3.2753,76.67,-0.2356,-0.0286,0.2071,0.156731,37.192,-456.38288,-456.372102,-456.371157,-456.420842,9
117489,CCOC(=NC)C(C)C,0.6316,89.63,-0.2363,0.0384,0.2746,0.214216,41.235,-405.567101,-405.555296,-405.554352,-405.60511,9
117490,CCOC(=NC)C(C)O,1.3456,82.13,-0.24,0.0278,0.2678,0.190986,39.865,-441.491968,-441.480593,-441.479649,-441.529262,9
117491,CCOC(=NC)C1CC1,0.828,87.51,-0.2371,0.0348,0.2719,0.192447,37.298,-404.345763,-404.335179,-404.334235,-404.382827,9
117492,CCOC(=NC)C1CN1,1.2964,83.81,-0.2393,0.021,0.2603,0.181527,36.237,-420.385071,-420.374713,-420.373769,-420.421563,9
117493,CCOC(=NC)C1CO1,1.5634,79.46,-0.2365,0.0152,0.2517,0.168471,35.679,-440.259904,-440.24966,-440.248716,-440.296117,9
117494,CCNC(=NCC)C#N,3.1088,87.16,-0.2383,-0.0355,0.2028,0.169195,37.503,-399.350842,-399.339954,-399.33901,-399.388137,9
117495,CCN=C(C#C)OCC,0.4196,87.6,-0.2485,-0.0219,0.2266,0.167392,37.807,-403.12404,-403.113253,-403.112309,-403.161061,9
117496,CCN=C(C#N)OCC,3.3908,82.11,-0.275,-0.0457,0.2293,0.156983,35.897,-419.226709,-419.216239,-419.215295,-419.263472,9
117497,CC#CC(CCO)C#C,0.7874,86.73,-0.2475,0.0399,0.2874,0.155135,38.491,-385.822813,-385.811494,-385.81055,-385.861455,9
117498,CC#CC(CCO)C#N,3.105,81.73,-0.2658,0.0207,0.2865,0.144853,36.408,-401.930671,-401.919696,-401.918752,-401.969621,9
117499,CCCC(C#C)C#CC,0.6633,94.2,-0.2453,0.0419,0.2873,0.178627,39.719,-349.903605,-349.892105,-349.891161,-349.942403,9
117500,CCCC(C#N)C#CC,4.0562,89.16,-0.264,0.0228,0.2868,0.168415,37.622,-366.011786,-366.000648,-365.999704,-366.050548,9
117501,CCNC(C#N)C#CC,3.3142,86.34,-0.2493,0.0121,0.2615,0.157012,37.016,-382.047345,-382.03633,-382.035386,-382.085604,9
117502,CCOC(C#C)C#CC,0.6599,88.1,-0.2524,0.0169,0.2694,0.154432,38.077,-385.816416,-385.805205,-385.804261,-385.854724,9
117503,CCOC(C#N)C#CC,3.4853,83.12,-0.2708,-0.003,0.2678,0.143972,36.132,-401.922885,-401.911976,-401.911032,-401.961396,9
117504,COCC(C#C)C#CC,1.6469,87.35,-0.2489,0.0418,0.2907,0.154757,37.938,-385.815142,-385.80386,-385.802916,-385.854008,9
117505,COCC(C#N)C#CC,4.7863,82.34,-0.2679,0.0221,0.29,0.144505,35.867,-401.923156,-401.912235,-401.911291,-401.961814,9
117506,CC(=O)C(CCO)C#C,2.2325,78.32,-0.2492,-0.0258,0.2234,0.15494,37.879,-423.006269,-422.9954,-422.994456,-423.043295,9
117507,CC(=O)C(CCO)C#N,1.4201,73.13,-0.27,-0.0396,0.2304,0.144367,35.873,-439.113181,-439.102611,-439.101667,-439.150408,9
117508,CCCC(C#C)C(C)=O,2.1492,85.8,-0.2436,-0.0204,0.2231,0.178206,39.219,-387.086076,-387.074942,-387.073998,-387.123228,9
117509,CCCC(C#C)C(N)=O,2.8157,82.45,-0.2453,0.0223,0.2676,0.168402,38.479,-403.158411,-403.147749,-403.146805,-403.195143,9
117510,CCCC(C#N)C(C)=O,2.0738,80.43,-0.2668,-0.0348,0.2319,0.16779,37.126,-403.193976,-403.183192,-403.182248,-403.231342,9
117511,CCCC(C#N)C(N)=O,0.5061,77.08,-0.2661,0.0109,0.277,0.158108,36.445,-419.267847,-419.257483,-419.256539,-419.304267,9
117512,CC[NH2+]C(C#C)C([O-])=O,5.2098,75.02,-0.2541,0.012,0.2661,0.145702,35.176,-439.077001,-439.067101,-439.066157,-439.112706,9
117513,CCNC(C#N)C(C)=O,2.7779,77.6,-0.2469,-0.0426,0.2043,0.156563,36.505,-419.230785,-419.220137,-419.219193,-419.267452,9
117514,CCNC(C#N)C(N)=O,3.0092,74.0,-0.2432,-0.0061,0.237,0.146557,35.961,-435.302051,-435.291728,-435.290783,-435.338382,9
117515,CCOC(C#C)C(C)=O,3.2665,79.32,-0.2449,-0.0194,0.2255,0.153745,37.651,-422.997779,-422.986788,-422.985844,-423.035403,9
117516,CCOC(C#C)C(N)=O,3.5592,75.27,-0.2449,0.0182,0.263,0.144156,36.985,-439.07463,-439.064069,-439.063125,-439.111415,9
117517,CCOC(C#N)C(C)=O,2.7099,74.35,-0.2681,-0.0362,0.2318,0.143336,35.701,-439.10327,-439.092676,-439.091731,-439.140312,9
117518,CCOC(C#N)C(N)=N,4.6101,75.2,-0.2536,-0.0022,0.2515,0.146196,35.789,-435.275402,-435.265203,-435.264259,-435.311449,9
117519,CCOC(C#N)C(N)=O,5.8027,70.33,-0.267,0.0054,0.2723,0.133688,35.052,-455.180084,-455.169845,-455.1689,-455.21681,9
117520,C[NH2+]CC(C#C)C([O-])=O,6.2162,75.12,-0.2529,0.0215,0.2743,0.14608,34.754,-439.076384,-439.066702,-439.065758,-439.111416,9
117521,CNCC(C#N)C(N)=O,0.9095,73.47,-0.2342,0.0102,0.2443,0.147034,35.701,-435.300719,-435.290486,-435.289542,-435.33724,9
117522,C[NH2+]CC(C#N)C([O-])=O,4.4784,76.59,-0.2617,-0.0419,0.2198,0.128239,33.909,-455.162749,-455.15305,-455.152106,-455.198576,9
117523,COCC(C#C)C(C)=O,1.1813,78.76,-0.2458,-0.0218,0.224,0.154269,37.431,-422.997743,-422.986796,-422.985852,-423.035306,9
117524,COCC(C#C)C(N)=O,2.3935,75.62,-0.2461,0.0174,0.2635,0.144415,36.844,-439.069686,-439.059078,-439.058134,-439.10687,9
117525,COCC(C#N)C(C)=O,2.4538,73.86,-0.2681,-0.0396,0.2285,0.143961,35.373,-439.104942,-439.094373,-439.093429,-439.142111,9
117526,COCC(C#N)C(N)=O,1.3041,70.55,-0.2653,0.0077,0.273,0.134237,34.681,-455.178981,-455.168846,-455.167902,-455.215325,9
117527,NC(=O)C(CCO)C#C,3.5501,74.97,-0.2504,0.0188,0.2692,0.145121,37.186,-439.079113,-439.0687,-439.067756,-439.115589,9
117528,NC(=O)C(CCO)C#N,0.9126,69.92,-0.2683,0.0093,0.2776,0.134515,35.235,-455.186649,-455.176451,-455.175507,-455.223042,9
117529,[NH3+]CCC(C#C)C([O-])=O,6.8342,74.53,-0.2457,0.0278,0.2734,0.146681,34.791,-439.081376,-439.071856,-439.070911,-439.116189,9
117530,[NH3+]CCC(C#N)C([O-])=O,6.898,68.99,-0.262,-0.0016,0.2604,0.136531,32.508,-455.191445,-455.182318,-455.181373,-455.226051,9
117531,CC(C)C(CCO)C#C,0.8873,88.24,-0.2564,0.0523,0.3087,0.202335,41.473,-388.259346,-388.247889,-388.246945,-388.296203,9
117532,CC(C)C(CCO)C#N,2.921,82.99,-0.2732,0.0341,0.3073,0.19213,39.366,-404.368927,-404.357811,-404.356867,-404.405705,9
117533,CC(O)C(CCO)C#C,1.4324,80.9,-0.2591,0.0414,0.3005,0.179084,39.964,-424.188026,-424.176967,-424.176023,-424.224585,9
117534,CC(O)C(CCO)C#N,3.6163,76.05,-0.2738,0.0379,0.3117,0.16836,38.289,-440.293013,-440.282066,-440.281122,-440.329601,9
117535,CCCC(C#C)C(C)C,0.5309,95.57,-0.2575,0.0551,0.3127,0.225727,42.735,-352.339405,-352.327746,-352.326802,-352.376456,9
117536,CCCC(C#C)C(C)O,1.2353,88.06,-0.2576,0.0444,0.3021,0.202379,41.266,-388.269278,-388.257978,-388.257034,-388.305791,9
117537,CCCC(C#N)C(C)C,3.8627,90.26,-0.3075,0.0372,0.3448,0.215539,40.633,-368.449339,-368.438008,-368.437064,-368.486357,9
117538,CCCC(C#N)C(C)O,4.7684,83.28,-0.2827,0.0412,0.3239,0.191813,39.535,-404.373319,-404.362173,-404.361229,-404.410085,9
117539,CCCC(C#N)N(C)C,3.452,87.04,-0.2332,0.0334,0.2665,0.20393,39.661,-384.478581,-384.467357,-384.466413,-384.515481,9
117540,CCNC(C#N)C(C)C,3.0813,87.52,-0.2454,0.0325,0.2778,0.204098,40.074,-384.48947,-384.478223,-384.477278,-384.526288,9
117541,CCNC(C#N)C(C)N,4.251,84.14,-0.2439,0.0403,0.2842,0.193116,39.75,-400.531836,-400.52061,-400.519666,-400.568751,9
117542,CCNC(C#N)C(C)O,2.2107,80.04,-0.2434,0.0272,0.2706,0.180801,38.597,-420.417549,-420.40669,-420.405746,-420.453866,9
117543,CCOC(C#C)C(C)C,0.72,89.1,-0.2601,0.0398,0.2999,0.201522,41.184,-388.260058,-388.248618,-388.247673,-388.296942,9
117544,CCOC(C#C)C(C)O,1.8879,81.93,-0.2578,0.0381,0.2959,0.177777,40.09,-424.183296,-424.172027,-424.171083,-424.220164,9
117545,CCOC(C#N)C(C)C,3.3178,83.92,-0.2815,0.0213,0.3028,0.191187,39.209,-404.36787,-404.356735,-404.355791,-404.404672,9
117546,CCOC(C#N)C(C)N,4.4209,80.55,-0.252,0.0299,0.2819,0.180208,38.912,-420.410237,-420.399128,-420.398184,-420.447082,9
117547,CCOC(C#N)C(C)O,3.9849,76.89,-0.2828,0.0222,0.3051,0.167262,38.243,-440.290848,-440.279756,-440.278812,-440.327834,9
117548,CN(C)C(CCO)C#N,4.4434,79.65,-0.2363,0.0306,0.2669,0.180524,38.389,-420.397905,-420.386909,-420.385965,-420.434536,9
117549,COCC(C#C)C(C)C,1.0112,88.66,-0.2575,0.0546,0.3121,0.202021,40.904,-388.253962,-388.242547,-388.241603,-388.290829,9
117550,COCC(C#C)C(C)O,1.2248,81.75,-0.2562,0.0447,0.3009,0.178694,39.482,-424.183147,-424.17211,-424.171166,-424.219502,9
117551,COCC(C#N)C(C)C,4.5842,83.84,-0.2679,0.0385,0.3064,0.191696,38.854,-404.360393,-404.349288,-404.348343,-404.397336,9
117552,COCC(C#N)C(C)O,3.3596,76.38,-0.2677,0.0297,0.2974,0.168163,37.509,-440.289398,-440.278591,-440.277647,-440.325951,9
117553,COCC(C#N)N(C)C,3.4635,79.74,-0.2185,0.0273,0.2458,0.180017,37.956,-420.383764,-420.372765,-420.37182,-420.420525,9
117554,CCCC(C#C)C1CC1,0.7391,92.22,-0.2557,0.0572,0.313,0.203729,38.98,-351.114579,-351.104044,-351.1031,-351.150477,9
117555,CCCC(C#C)C1CO1,1.6448,84.94,-0.2562,0.0508,0.307,0.179871,37.095,-387.036095,-387.025805,-387.024861,-387.072179,9
117556,CCCC(C#C)N1CC1,1.184,89.37,-0.236,0.0469,0.2829,0.191776,37.977,-367.147501,-367.137147,-367.136203,-367.18323,9
117557,CCCC(C#N)C1CC1,3.9381,87.01,-0.296,0.0362,0.3322,0.193458,36.868,-367.225867,-367.215633,-367.214688,-367.2619,9
117558,CCCC(C#N)C1CN1,3.2011,82.96,-0.2554,0.0251,0.2806,0.182423,35.75,-383.265016,-383.255015,-383.254071,-383.300713,9
117559,CCCC(C#N)C1CO1,3.994,79.57,-0.2808,0.0306,0.3114,0.169542,35.011,-403.14588,-403.135952,-403.135008,-403.181637,9
117560,CCCC(C#N)N1CC1,4.2867,84.12,-0.2556,0.0281,0.2837,0.181519,35.921,-383.255489,-383.245483,-383.244539,-383.291071,9
117561,CCNC(C#N)C1CC1,3.2105,84.27,-0.2447,0.0329,0.2777,0.182122,36.266,-383.263038,-383.252894,-383.251949,-383.299071,9
117562,CCNC(C#N)C1CN1,2.8956,80.26,-0.2531,0.0203,0.2734,0.171411,35.001,-399.303259,-399.293404,-399.29246,-399.338924,9
117563,CCNC(C#N)C1CO1,3.2164,76.7,-0.251,0.0263,0.2774,0.158338,34.353,-419.184309,-419.174528,-419.173584,-419.219884,9
117564,CCOC(C#C)C1CC1,0.6934,85.97,-0.259,0.0405,0.2994,0.179505,37.371,-387.03371,-387.023367,-387.022423,-387.069845,9
117565,CCOC(C#C)C1CN1,2.3625,81.7,-0.2408,0.0289,0.2697,0.168831,36.127,-403.075203,-403.065127,-403.064183,-403.110943,9
117566,CCOC(C#C)C1CO1,1.6585,78.64,-0.265,0.0292,0.2942,0.155536,35.616,-422.953301,-422.943181,-422.942237,-422.989428,9
117567,CCOC(C#N)C1CC1,3.3959,80.88,-0.2807,0.0216,0.3023,0.169212,35.372,-403.141292,-403.131286,-403.130342,-403.177242,9
117568,CCOC(C#N)C1CN1,2.926,76.66,-0.2571,0.0086,0.2657,0.15839,34.185,-419.181373,-419.171605,-419.170661,-419.217023,9
117569,CCOC(C#N)C1CO1,4.3955,73.55,-0.2862,0.0091,0.2953,0.145125,33.679,-439.059179,-439.049369,-439.048425,-439.095218,9
117570,COCC(C#C)C1CC1,1.472,85.7,-0.252,0.0565,0.3085,0.179838,37.179,-387.027829,-387.017488,-387.016544,-387.063846,9
117571,COCC(C#C)C1CN1,1.0654,81.49,-0.2441,0.0458,0.2899,0.16889,36.004,-403.068833,-403.058727,-403.057783,-403.104533,9
117572,COCC(C#C)C1CO1,1.5891,77.82,-0.2559,0.0484,0.3043,0.156107,35.32,-422.948032,-422.937985,-422.93704,-422.983899,9
117573,COCC(C#C)N1CC1,0.9729,82.16,-0.2394,0.0416,0.281,0.168156,36.127,-403.061089,-403.050959,-403.050015,-403.096791,9
117574,COCC(C#N)C1CC1,4.6157,80.56,-0.2684,0.0379,0.3063,0.169653,35.077,-403.137044,-403.127051,-403.126107,-403.172967,9
117575,COCC(C#N)C1CN1,3.5095,76.46,-0.2586,0.0272,0.2858,0.158519,34.008,-419.176362,-419.16656,-419.165616,-419.212054,9
117576,COCC(C#N)C1CO1,4.2371,73.03,-0.2727,0.0322,0.3048,0.145723,33.233,-439.056835,-439.047142,-439.046198,-439.092509,9
117577,COCC(C#N)N1CC1,2.2713,76.33,-0.2593,0.0192,0.2785,0.157775,34.287,-419.167096,-419.15716,-419.156216,-419.203119,9
117578,OCCC(C#C)C1CC1,0.9359,84.93,-0.2565,0.0513,0.3078,0.180203,37.731,-387.036121,-387.025738,-387.024794,-387.072105,9
117579,OCCC(C#C)C1CN1,2.8607,80.73,-0.2422,0.0403,0.2825,0.169285,36.53,-403.076668,-403.066541,-403.065597,-403.112305,9
117580,OCCC(C#C)C1CO1,1.4587,77.13,-0.2561,0.0439,0.3,0.156515,35.776,-422.957586,-422.947591,-422.946646,-422.993193,9
117581,OCCC(C#C)N1CC1,2.1028,81.62,-0.2398,0.0389,0.2787,0.168597,36.67,-403.070085,-403.059954,-403.05901,-403.105772,9
117582,OCCC(C#N)C1CC1,3.1146,79.75,-0.2738,0.0329,0.3067,0.169982,35.623,-403.145227,-403.135189,-403.134245,-403.181122,9
117583,OCCC(C#N)C1CN1,1.8737,75.56,-0.259,0.0194,0.2783,0.159018,34.5,-419.184268,-419.174494,-419.17355,-419.219812,9
117584,OCCC(C#N)C1CO1,2.9997,72.18,-0.2761,0.0249,0.3009,0.146215,33.725,-439.065286,-439.055614,-439.05467,-439.100818,9
117585,OCCC(C#N)N1CC1,3.6225,76.76,-0.2609,0.0226,0.2835,0.158159,34.638,-419.174867,-419.165101,-419.164157,-419.210297,9
117586,CC(CCO)(C#C)C#C,1.584,83.38,-0.2609,0.0317,0.2926,0.154596,39.429,-385.810613,-385.799768,-385.798824,-385.846357,9
117587,CC(CCO)(C#C)C#N,3.2066,78.2,-0.2776,0.0118,0.2895,0.144286,37.34,-401.918044,-401.907527,-401.906583,-401.95369,9
117588,CC(CCO)(C#N)C#N,4.9104,73.07,-0.29,-0.0108,0.2792,0.133866,35.366,-418.021803,-418.011602,-418.010658,-418.057329,9
117589,CCCC(C)(C#C)C#C,0.6733,90.76,-0.2598,0.0339,0.2937,0.178081,40.673,-349.891674,-349.880647,-349.879703,-349.927476,9
117590,CCCC(C)(C#C)C#N,3.7778,85.54,-0.2817,0.0143,0.2959,0.167821,38.568,-365.999428,-365.988739,-365.987794,-366.035113,9
117591,CCCC(C)(C#N)C#N,4.6643,80.37,-0.3317,-0.008,0.3237,0.157446,36.587,-382.103715,-382.093351,-382.092407,-382.139244,9
117592,CCCC(N)(C#C)C#N,4.4684,82.06,-0.2672,0.0028,0.2701,0.156501,38.26,-382.038687,-382.02805,-382.027106,-382.074339,9
117593,CCCC(C#N)(C#N)N,5.4382,76.89,-0.2886,-0.0201,0.2685,0.146117,36.302,-398.141813,-398.131523,-398.130578,-398.177247,9
117594,CCCC(C#C)(C#C)O,1.4104,83.86,-0.2687,0.0097,0.2784,0.154041,39.518,-385.813742,-385.802891,-385.801947,-385.849474,9
117595,CCCC(O)(C#C)C#N,4.6029,78.81,-0.2927,-0.0121,0.2806,0.143279,37.68,-401.919662,-401.90883,-401.907885,-401.95623,9
117596,CCCC(C#N)(C#N)O,4.7308,73.66,-0.327,-0.0338,0.2932,0.133155,35.566,-418.020971,-418.010776,-418.009832,-418.056393,9
117597,CCNC(C)(C#C)C#N,4.2751,82.56,-0.2451,0.0056,0.2507,0.156057,38.126,-382.033242,-382.022664,-382.02172,-382.068788,9
117598,CCNC(C)(C#N)C#N,4.2376,77.54,-0.2713,-0.0135,0.2578,0.145928,36.035,-398.139581,-398.129335,-398.128391,-398.175018,9
117599,CCOC(C)(C#C)C#C,1.2315,84.39,-0.2622,0.0148,0.2769,0.153608,39.193,-385.806465,-385.795665,-385.79472,-385.842313,9
117600,CCOC(C)(C#C)C#N,3.2094,79.27,-0.2819,-0.0047,0.2772,0.143221,37.198,-401.912585,-401.902105,-401.901161,-401.948241,9
117601,CCOC(C)(C#N)C#N,4.7537,74.09,-0.3049,-0.0277,0.2772,0.132753,35.283,-418.014769,-418.004596,-418.003652,-418.050306,9
117602,CC(CNC)(C#N)C#N,5.0929,77.08,-0.2507,-0.0062,0.2445,0.146293,35.988,-398.139009,-398.128747,-398.127803,-398.174335,9
117603,CNCC(N)(C#C)C#N,4.6354,79.18,-0.2464,0.0044,0.2507,0.145841,37.108,-398.077622,-398.067279,-398.066335,-398.112865,9
117604,CNCC(C#N)(C#N)N,4.6477,74.83,-0.2441,-0.0171,0.227,0.135235,35.246,-414.180555,-414.170504,-414.169559,-414.215664,9
117605,CNCC(O)(C#C)C#N,4.3051,75.81,-0.2601,-0.0022,0.258,0.133535,35.685,-417.960301,-417.95035,-417.949406,-417.995282,9
117606,CNCC(C#N)(C#N)O,5.8332,70.72,-0.2781,-0.0255,0.2526,0.123008,33.746,-434.062122,-434.052484,-434.051539,-434.09701,9
117607,CC(COC)(C#C)C#C,1.2688,84.18,-0.2589,0.0346,0.2935,0.15417,38.892,-385.804891,-385.794068,-385.793124,-385.84064,9
117608,COCC(C)(C#C)C#N,3.1081,78.64,-0.2649,0.0105,0.2754,0.143995,36.88,-401.911367,-401.900859,-401.899914,-401.947036,9
117609,CC(COC)(C#N)C#N,3.7089,73.52,-0.2848,-0.0118,0.273,0.133507,34.964,-418.014808,-418.004583,-418.003639,-418.050446,9
117610,COCC(N)(C#C)C#N,4.0419,75.19,-0.2594,0.0007,0.2601,0.132983,36.38,-417.951662,-417.941301,-417.940356,-417.987224,9
117611,COCC(C#N)(C#N)N,4.6304,70.1,-0.2804,-0.0225,0.2578,0.12241,34.524,-434.053603,-434.043533,-434.042589,-434.089019,9
117612,COCC(C#C)(C#C)O,2.5689,77.09,-0.264,0.014,0.278,0.130718,37.315,-421.727336,-421.716947,-421.716003,-421.762735,9
117613,COCC(O)(C#C)C#N,4.7391,72.1,-0.2891,-0.0062,0.2829,0.12039,35.222,-437.83338,-437.823347,-437.822403,-437.868637,9
117614,COCC(C#N)(C#N)O,5.7691,67.05,-0.3062,-0.0301,0.2761,0.109818,33.361,-453.934337,-453.924603,-453.923659,-453.969456,9
117615,NC(CCO)(C#C)C#N,3.6008,75.05,-0.2711,-0.0002,0.2708,0.133402,36.844,-417.961012,-417.950676,-417.949732,-417.996442,9
117616,C(CO)C(C#N)(C#N)N,3.9071,69.64,-0.288,-0.0255,0.2625,0.122669,35.068,-434.059873,-434.049808,-434.048864,-434.095161,9
117617,C#CC(CCO)(C#C)O,0.2849,76.39,-0.2626,0.0069,0.2695,0.130563,38.28,-421.732997,-421.722326,-421.721382,-421.768692,9
117618,OCCC(O)(C#C)C#N,3.6893,71.38,-0.2751,-0.0149,0.2601,0.119923,36.4,-437.83836,-437.827852,-437.826908,-437.87423,9
117619,C(CO)C(C#N)(C#N)O,6.1548,66.01,-0.3143,-0.0217,0.2926,0.110762,33.233,-453.948233,-453.938891,-453.937947,-453.982632,9
117620,CC#CC(C)(C)CCO,1.1814,91.57,-0.2412,0.0642,0.3055,0.201917,42.072,-388.26875,-388.256703,-388.255759,-388.30768,9
117621,CC#CC(C)(O)CCO,0.5308,84.35,-0.2489,0.0435,0.2924,0.178118,40.952,-424.197384,-424.185576,-424.184632,-424.236107,9
117622,CCCC(C)(C)C#CC,0.1199,98.91,-0.2389,0.0675,0.3065,0.225388,43.315,-352.349457,-352.337229,-352.336285,-352.388182,9
117623,CCCC(C)(O)C#CC,1.6765,91.78,-0.2465,0.0453,0.2918,0.201505,42.225,-388.277861,-388.265825,-388.264881,-388.316828,9
117624,CCOC(C)(C)C#CC,0.8722,92.35,-0.2387,0.0549,0.2936,0.200809,41.995,-388.267562,-388.25546,-388.254516,-388.307115,9
117625,CC#CC(C)(C)COC,1.1247,92.35,-0.2427,0.0611,0.3037,0.201448,41.593,-388.266347,-388.254299,-388.253355,-388.305286,9
117626,COCC(C)(O)C#CC,1.1185,84.66,-0.247,0.0422,0.2892,0.177494,40.567,-424.190796,-424.178896,-424.177951,-424.229587,9
117627,CC(=O)C(C)(C)CCO,3.7378,82.1,-0.2379,-0.0092,0.2287,0.201628,41.497,-425.445087,-425.433511,-425.432567,-425.482298,9
117628,CC(=O)C(C)(O)CCO,3.4784,75.12,-0.2328,-0.0061,0.2266,0.178759,39.566,-461.384233,-461.373413,-461.372469,-461.420367,9
117629,CC(C)(CC[NH3+])C([O-])=O,18.4008,84.44,-0.1447,-0.0481,0.0966,0.19227,39.225,-441.432055,-441.421099,-441.420155,-441.46901,9
117630,CC(C)(CCO)C(=O)N,3.8892,78.59,-0.2392,0.0352,0.2744,0.191399,41.075,-441.518005,-441.50654,-441.505596,-441.555463,9
117631,CC([NH3+])(CCO)C([O-])=O,4.4107,70.68,-0.2417,0.0243,0.2661,0.170199,37.065,-477.456588,-477.446628,-477.445684,-477.491543,9
117632,CC(O)(CC[NH3+])C([O-])=O,3.6176,70.63,-0.2494,0.019,0.2684,0.171036,36.338,-477.460939,-477.45126,-477.450316,-477.495378,9
117633,CC(O)(CCO)C(N)=O,2.9683,71.21,-0.2341,0.0378,0.2719,0.169072,38.653,-477.460549,-477.45014,-477.449196,-477.496118,9
117634,CCCC(C)(C)C(=O)C,2.5295,89.3,-0.236,-0.0076,0.2284,0.225111,42.743,-389.52593,-389.514157,-389.513212,-389.563226,9
117635,CCCC(C)(C)C(=O)N,3.3174,85.6,-0.2386,0.0352,0.2738,0.214414,42.606,-405.598094,-405.586187,-405.585243,-405.637018,9
117636,CCCC(C)([NH3+])C([O-])=O,5.0742,78.06,-0.245,0.0253,0.2703,0.192825,39.032,-441.5323,-441.521646,-441.520701,-441.568248,9
117637,CCCC(C)(O)C(C)=O,1.9021,82.34,-0.232,-0.0128,0.2192,0.201233,41.634,-425.457526,-425.445969,-425.445024,-425.494661,9
117638,CCCC(C)(O)C(N)=O,2.5691,78.71,-0.2326,0.0334,0.266,0.19171,40.684,-441.533304,-441.522246,-441.521301,-441.569442,9
117639,CC[NH2+]C(C)(C)C([O-])=O,5.0589,78.69,-0.2432,0.024,0.2672,0.192611,38.757,-441.525813,-441.515271,-441.514326,-441.561318,9
117640,CCOC(C)(C)C(=O)C,2.649,82.64,-0.239,-0.0097,0.2293,0.200511,41.432,-425.451755,-425.440059,-425.439114,-425.49055,9
117641,CCOC(C)(C)C(=O)N,3.3284,79.13,-0.2382,0.0395,0.2777,0.1907,40.787,-441.52739,-441.51602,-441.515076,-441.56518,9
117642,C[NH2+]CC(C)(C)C([O-])=O,14.8345,82.44,-0.1661,-0.0138,0.1523,0.192271,39.252,-441.455378,-441.444443,-441.443499,-441.491722,9
117643,C[NH2+]CC(C)(N)C([O-])=O,4.9102,74.36,-0.235,0.0264,0.2614,0.182399,37.697,-457.572307,-457.562113,-457.561169,-457.607375,9
117644,C[NH2+]CC(C)(O)C([O-])=O,4.2744,70.68,-0.246,0.0183,0.2643,0.169956,36.548,-477.456139,-477.446175,-477.44523,-477.491097,9
117645,CC(=O)C(C)(C)COC,1.6228,82.81,-0.2392,-0.01,0.2293,0.20124,41.018,-425.443496,-425.431915,-425.430971,-425.48043,9
117646,CC(C)(COC)C(=O)N,2.3948,79.13,-0.2417,0.0347,0.2764,0.190583,40.861,-441.51603,-441.504285,-441.503341,-441.554345,9
117647,COCC(C)([NH3+])C([O-])=O,4.6483,71.73,-0.2487,0.0195,0.2682,0.169327,37.055,-477.449291,-477.438981,-477.438037,-477.484797,9
117648,COCC(C)(O)C(C)=O,2.3578,76.01,-0.2402,-0.0126,0.2276,0.17778,39.586,-461.37559,-461.364395,-461.363451,-461.4125,9
117649,COCC(C)(O)C(N)=O,2.8672,72.31,-0.2391,0.0354,0.2745,0.168009,38.889,-477.451532,-477.440708,-477.439764,-477.487633,9
117650,CC(C)C(C)(C)CCO,1.2962,92.01,-0.2608,0.0734,0.3342,0.249234,44.961,-390.694547,-390.682498,-390.681553,-390.731465,9
117651,CC(C)C(C)(O)CCO,0.4118,85.03,-0.2572,0.0647,0.3219,0.225433,43.846,-426.628209,-426.61633,-426.615386,-426.665048,9
117652,CC(O)C(C)(C)CCO,2.6149,84.89,-0.2588,0.0674,0.3262,0.225652,43.787,-426.624344,-426.612545,-426.611601,-426.660818,9
117653,CC(O)C(C)(O)CCO,2.939,77.8,-0.2476,0.0561,0.3037,0.202557,42.061,-462.562858,-462.551661,-462.550717,-462.598606,9
117654,CCCC(C)(C)C(C)C,0.0207,99.24,-0.2894,0.0749,0.3643,0.272484,46.267,-354.774676,-354.762381,-354.761436,-354.811931,9
117655,CCCC(C)(C)C(C)O,1.4141,92.15,-0.2579,0.0699,0.3278,0.249132,45.015,-390.704812,-390.692816,-390.691872,-390.741473,9
117656,CCCC(C)(O)C(C)C,1.2932,92.32,-0.2577,0.0651,0.3228,0.248805,45.131,-390.707931,-390.695825,-390.694881,-390.744963,9
117657,CCCC(C)(O)C(C)O,2.259,85.47,-0.2533,0.0635,0.3168,0.225729,43.485,-426.640328,-426.62871,-426.627766,-426.676576,9
117658,CCOC(C)(C)C(C)C,0.94,92.83,-0.2436,0.0774,0.321,0.248272,44.885,-390.701945,-390.689866,-390.688922,-390.738995,9
117659,CCOC(C)(C)C(C)O,1.5442,85.55,-0.2481,0.0702,0.3183,0.224562,43.821,-426.630743,-426.618796,-426.617852,-426.667885,9
117660,CC(C)C(C)(C)COC,1.0123,92.87,-0.251,0.0769,0.3279,0.248681,44.53,-390.692068,-390.679956,-390.679012,-390.729121,9
117661,COCC(C)(C)C(C)O,0.4666,85.69,-0.248,0.0717,0.3197,0.22513,43.356,-426.622342,-426.610506,-426.609561,-426.658898,9
117662,COCC(C)(O)C(C)C,2.1631,85.87,-0.2541,0.0778,0.3319,0.225464,43.052,-426.626678,-426.615028,-426.614083,-426.663019,9
117663,COCC(C)(O)C(C)O,1.5634,78.86,-0.2555,0.0728,0.3283,0.201603,42.063,-462.554322,-462.542745,-462.541801,-462.590785,9
117664,CC(C)(CCO)C1CC1,1.3271,88.79,-0.2607,0.0785,0.3392,0.226808,41.343,-389.475148,-389.464042,-389.463098,-389.511652,9
117665,CC(C)(CCO)C1CO1,2.7207,81.75,-0.2618,0.0766,0.3384,0.203113,39.496,-425.399528,-425.388746,-425.387802,-425.435516,9
117666,CC(C)(CCO)N1CC1,2.101,85.98,-0.2237,0.0775,0.3012,0.214708,40.54,-405.510598,-405.49963,-405.498686,-405.5469,9
117667,CC(O)(CCO)C1CC1,0.1664,81.78,-0.2555,0.0718,0.3272,0.203218,40.178,-425.40551,-425.394682,-425.393738,-425.441601,9
117668,CC(O)(CCO)C1CN1,4.3052,78.2,-0.2298,0.05,0.2799,0.193286,38.163,-441.456498,-441.446431,-441.445486,-441.491427,9
117669,CC(O)(CCO)C1CO1,1.6966,74.67,-0.2597,0.0787,0.3384,0.179786,37.895,-461.334899,-461.324568,-461.323624,-461.370333,9
117670,CCCC(C)(C)C1CC1,0.0867,96.04,-0.2691,0.0811,0.3501,0.250234,42.599,-353.555418,-353.544107,-353.543162,-353.59206,9
117671,CCCC(C)(C)C1CO1,1.6598,89.03,-0.2604,0.0793,0.3398,0.226522,40.761,-389.480188,-389.469197,-389.468253,-389.516343,9
117672,CCCC(C)(O)C1CC1,1.2993,89.13,-0.2559,0.0733,0.3292,0.226621,41.443,-389.485532,-389.474489,-389.473545,-389.521748,9
117673,CCCC(C)(O)C1CN1,2.8755,85.54,-0.234,0.0613,0.2953,0.21564,40.414,-405.530232,-405.51932,-405.518375,-405.566169,9
117674,CCCC(C)(O)C1CO1,1.4946,81.99,-0.2605,0.0814,0.3419,0.203231,39.148,-425.41519,-425.404669,-425.403724,-425.450694,9
117675,CCOC(C)(C)C1CC1,0.9374,89.7,-0.2433,0.083,0.3262,0.225937,41.229,-389.478199,-389.467081,-389.466137,-389.515266,9
117676,CCOC(C)(C)C1CN1,2.6426,85.67,-0.2336,0.0785,0.3121,0.215147,40.079,-405.523963,-405.513045,-405.512101,-405.560367,9
117677,CCOC(C)(C)C1CO1,2.1272,82.33,-0.2504,0.0798,0.3302,0.202,39.445,-425.402919,-425.392055,-425.391111,-425.439251,9
117678,CC(C)(COC)C1CC1,0.9794,89.61,-0.2509,0.0825,0.3334,0.226538,40.772,-389.472273,-389.46127,-389.460325,-389.508332,9
117679,COCC(C)(C)C1CO1,1.0858,82.56,-0.2548,0.0806,0.3354,0.202789,38.944,-425.396751,-425.386059,-425.385115,-425.432423,9
117680,CC(C)(COC)N1CC1,0.7865,86.69,-0.2255,0.0827,0.3082,0.214563,39.918,-405.507378,-405.496497,-405.495552,-405.543443,9
117681,COCC(C)(O)C1CC1,1.7988,81.38,-0.2429,0.0817,0.3246,0.202803,39.791,-425.397235,-425.386324,-425.38538,-425.433687,9
117682,COCC(C)(O)C1CN1,2.618,79.04,-0.2367,0.0708,0.3076,0.192517,38.113,-441.448495,-441.438139,-441.437194,-441.483755,9
117683,COCC(C)(O)C1CO1,1.143,75.36,-0.2594,0.0812,0.3406,0.179442,37.372,-461.330202,-461.319924,-461.318979,-461.365516,9
117684,CC(C)(CCO)CC#C,1.4551,87.9,-0.2598,0.0483,0.3081,0.201702,41.935,-388.259265,-388.247848,-388.246904,-388.295665,9
117685,CC(C)(CCO)CC#N,4.0574,82.61,-0.2741,0.0293,0.3034,0.191534,39.793,-404.368441,-404.3574,-404.356456,-404.404694,9
117686,CC(O)(CCO)CC#C,0.74,80.89,-0.2569,0.0419,0.2988,0.178108,40.754,-424.18805,-424.176876,-424.175932,-424.224196,9
117687,CC(O)(CCO)CC#N,4.3403,75.78,-0.2737,0.0235,0.2972,0.167874,38.619,-440.29672,-440.285933,-440.284989,-440.332704,9
117688,CCCC(C)(C)CC#C,0.6671,95.31,-0.2587,0.0513,0.31,0.225154,43.196,-352.339531,-352.327921,-352.326976,-352.37598,9
117689,CCCC(C)(C)CC#N,4.0791,89.98,-0.3099,0.0323,0.3422,0.21501,41.048,-368.448891,-368.437659,-368.436714,-368.48519,9
117690,CCCC(C)(O)CC#C,1.4861,88.36,-0.2552,0.0442,0.2994,0.201516,42.023,-388.2681,-388.256711,-388.255766,-388.304388,9
117691,CCCC(C)(O)CC#N,4.7934,83.19,-0.2823,0.026,0.3083,0.191297,39.891,-404.376977,-404.365972,-404.365028,-404.413101,9
117692,CCOC(C)(C)CC#C,1.4565,87.99,-0.2477,0.0544,0.3021,0.200897,41.834,-388.261349,-388.249921,-388.248977,-388.298031,9
117693,CCOC(C)(C)CC#N,4.5474,83.0,-0.2624,0.0355,0.2979,0.19076100000000001,39.682,-404.371031,-404.359996,-404.359052,-404.407511,9
117694,CC(C)(CC#C)COC,1.3633,88.7,-0.2549,0.0511,0.306,0.201369,41.386,-388.255307,-388.243927,-388.242982,-388.291578,9
117695,CC(C)(CC#N)COC,4.6401,83.49,-0.2675,0.0319,0.2994,0.191201,39.246,-404.364319,-404.353314,-404.35237,-404.400447,9
117696,COCC(C)(O)CC#C,2.7092,81.73,-0.254,0.0532,0.3072,0.178001,40.011,-424.18448,-424.17344,-424.172496,-424.22059,9
117697,COCC(C)(O)CC#N,6.0404,76.59,-0.2768,0.0338,0.3106,0.167764,37.904,-440.293456,-440.282776,-440.281832,-440.329432,9
117698,CC(C)(CCO)CC=O,2.7294,82.66,-0.2473,-0.0258,0.2215,0.201956,40.596,-425.433521,-425.422121,-425.421177,-425.470795,9
117699,CC(C)(CCO)NC=O,3.2019,79.52,-0.2464,0.031,0.2774,0.191702,39.91,-441.510527,-441.499478,-441.498533,-441.546609,9
117700,CC(C)(CCO)OC=O,3.4645,76.09,-0.2666,0.0076,0.2742,0.178688,39.007,-461.385959,-461.37498,-461.374036,-461.422283,9
117701,CC(O)(CCO)CC=O,3.1892,75.7,-0.2428,-0.0213,0.2215,0.178044,39.53,-461.365563,-461.354418,-461.353474,-461.402373,9
117702,CCCC(C)(C)CC=O,2.6989,90.08,-0.2454,-0.0233,0.222,0.225342,41.87,-389.514058,-389.502428,-389.501483,-389.551624,9
117703,CCCC(C)(C)NC=O,3.7026,86.81,-0.2447,0.0327,0.2774,0.215175,41.163,-405.591014,-405.579764,-405.57882,-405.627188,9
117704,CCCC(C)(C)OC=O,4.2017,83.61,-0.2668,0.0123,0.2791,0.202048,40.26,-425.466129,-425.454917,-425.453972,-425.502611,9
117705,CCCC(C)(O)CC=O,3.2345,83.08,-0.2409,-0.0195,0.2214,0.201417,40.825,-425.445866,-425.434499,-425.433555,-425.482819,9
117706,CCOC(C)(C)CC=O,3.3861,83.23,-0.2385,-0.0158,0.2227,0.200867,40.643,-425.439803,-425.42833,-425.427386,-425.477448,9
117707,CC(C)(CC=O)COC,3.0926,83.64,-0.2475,-0.0222,0.2253,0.201377,40.154,-425.43071,-425.419264,-425.418319,-425.468252,9
117708,CC(C)(COC)NC=O,4.5221,80.46,-0.247,0.0314,0.2784,0.191117,39.513,-441.505098,-441.493959,-441.493015,-441.541416,9
117709,COCC(C)(C)OC=N,2.8761,82.19,-0.2557,0.0289,0.2846,0.190448,39.485,-441.477286,-441.46609,-441.465145,-441.513915,9
117710,CC(C)(COC)OC=O,3.986,77.22,-0.2691,0.011,0.2801,0.178233,38.498,-461.380451,-461.369445,-461.368501,-461.416788,9
117711,COCC(C)(O)CC=O,4.2709,76.56,-0.2424,-0.017,0.2255,0.177972,38.834,-461.363482,-461.35242,-461.351476,-461.400319,9
117712,CC(C)(CCO)CCO,2.5975,85.61,-0.2602,0.0702,0.3304,0.225858,43.174,-426.618127,-426.60602,-426.605076,-426.656774,9
117713,CC(CCO)(CCO)O,1.3938,78.48,-0.2567,0.0618,0.3185,0.202243,41.959,-462.550909,-462.539187,-462.538243,-462.588201,9
117714,CCCC(C)(C)CCC,0.072,100.2,-0.2899,0.0771,0.367,0.272721,45.67,-354.778812,-354.766336,-354.765392,-354.81726,9
117715,CCCC(C)(C)CCO,1.3593,92.9,-0.2605,0.074,0.3345,0.249307,44.42,-390.698541,-390.686261,-390.685317,-390.736922,9
117716,CCCC(C)(C)COC,0.9291,93.7,-0.2512,0.0781,0.3293,0.249064,43.834,-390.695861,-390.68375,-390.682805,-390.73326,9
117717,CCCC(C)(C)OCC,1.0049,93.46,-0.244,0.0809,0.3249,0.248385,44.362,-390.704461,-390.69222,-390.691275,-390.742693,9
117718,CCCC(C)(CCC)O,1.1702,93.18,-0.2583,0.0644,0.3227,0.249012,44.514,-390.711068,-390.69892,-390.697976,-390.748596,9
117719,CCCC(C)(O)CCO,0.2437,85.82,-0.2571,0.0633,0.3204,0.225625,43.24,-426.631071,-426.619136,-426.618192,-426.668479,9
117720,CCCC(C)(O)COC,2.0574,86.75,-0.2551,0.0758,0.3308,0.225513,42.546,-426.628618,-426.6168,-426.615856,-426.665919,9
117721,CCOC(C)(C)CCO,2.0559,85.87,-0.2458,0.0773,0.3231,0.225078,43.098,-426.624916,-426.612907,-426.611962,-426.66295,9
117722,CCOC(C)(C)COC,0.0641,87.13,-0.2457,0.0823,0.328,0.224403,42.656,-426.619371,-426.607258,-426.606314,-426.658167,9
117723,CC(C)(CCO)COC,0.3679,86.41,-0.2521,0.0752,0.3273,0.225608,42.598,-426.615718,-426.603785,-426.60284,-426.653096,9
117724,CC(C)(COC)COC,1.9137,87.24,-0.2492,0.0777,0.3269,0.224922,42.185,-426.61138,-426.599368,-426.598424,-426.648867,9
117725,COCC(C)(O)CCO,2.9745,79.15,-0.2546,0.072,0.3266,0.20226,41.251,-462.549,-462.537434,-462.53649,-462.586079,9
117726,CC(COC)(COC)O,1.6718,79.92,-0.2547,0.0795,0.3342,0.201772,40.767,-462.542852,-462.531296,-462.530352,-462.579871,9
117727,CC(CCO)(C=O)C#C,2.1187,78.4,-0.256,-0.0367,0.2192,0.154873,38.134,-422.993562,-422.982858,-422.981913,-423.029467,9
117728,CC(CCO)(C=O)C#N,2.9462,73.22,-0.2765,-0.0505,0.226,0.144261,36.192,-439.100396,-439.089855,-439.088911,-439.136616,9
117729,CCCC(C)(C=O)C#C,2.1666,85.88,-0.2501,-0.0312,0.2189,0.17811,39.479,-387.073409,-387.062415,-387.061471,-387.109573,9
117730,CCCC(C)(C=O)C#N,5.3153,80.26,-0.2719,-0.0422,0.2297,0.167563,37.474,-403.179362,-403.168589,-403.167645,-403.21589,9
117731,CCCC(O)(C=O)C#C,2.7441,78.88,-0.2547,-0.04,0.2147,0.153967,38.498,-422.998159,-422.987242,-422.986298,-423.03444,9
117732,CCCC(O)(C=O)C#N,3.4187,73.18,-0.2791,-0.06,0.2192,0.143498,36.46,-439.102318,-439.09171,-439.090766,-439.13874,9
117733,CCNC(C)(C=O)C#N,3.4578,77.7,-0.2538,-0.0499,0.2039,0.15611,36.963,-419.217062,-419.206389,-419.205445,-419.253652,9
117734,CCOC(C)(C=O)C#C,1.4969,79.58,-0.2456,-0.0404,0.2052,0.153495,38.13,-422.989203,-422.978344,-422.9774,-423.025648,9
117735,CCOC(C)(C=O)C#N,3.6482,73.8,-0.2785,-0.0576,0.2209,0.143096,36.189,-439.096937,-439.086354,-439.085409,-439.133383,9
117736,CNCC(O)(C=O)C#N,5.3228,70.55,-0.2681,-0.051,0.2171,0.133381,34.622,-455.142613,-455.1326,-455.131656,-455.178306,9
117737,COCC(C)(C=O)C#C,3.2527,78.87,-0.2459,-0.0228,0.2231,0.154067,37.777,-422.985863,-422.974958,-422.974014,-423.022496,9
117738,COCC(C)(C=O)C#N,1.7816,73.06,-0.2632,-0.0537,0.2095,0.143801,35.802,-439.091611,-439.081004,-439.08006,-439.128366,9
117739,COCC(O)(C=O)C#C,2.2227,72.31,-0.2458,-0.0362,0.2097,0.130786,36.136,-458.912095,-458.901711,-458.900767,-458.948016,9
117740,COCC(O)(C=O)C#N,4.0846,66.6,-0.2821,-0.0619,0.2202,0.120223,34.275,-475.015789,-475.005656,-475.004712,-475.051708,9
117741,OCCC(O)(C=O)C#C,2.5746,71.54,-0.2599,-0.0455,0.2145,0.130718,37.148,-458.918095,-458.907474,-458.90653,-458.954111,9
117742,OCCC(O)(C=O)C#N,4.5841,65.62,-0.2758,-0.0566,0.2192,0.121345,33.984,-475.029009,-475.019383,-475.018438,-475.063977,9
117743,CC(CCO)(C=O)C=O,1.9574,73.23,-0.2531,-0.0535,0.1996,0.155378,36.43,-460.177319,-460.166987,-460.166043,-460.212864,9
117744,CCCC(C)(C=O)C=O,3.6045,79.52,-0.2516,-0.0392,0.2124,0.178014,38.251,-424.25019,-424.239161,-424.238217,-424.287161,9
117745,CCCC(C=O)(C=O)O,1.0499,73.86,-0.2602,-0.0664,0.1938,0.154827,36.489,-460.184996,-460.174602,-460.173658,-460.22096,9
117746,CCNC(C)(C=O)C=O,1.907,76.92,-0.2324,-0.058,0.1744,0.166817,37.613,-440.292502,-440.281702,-440.280758,-440.328923,9
117747,CCOC(C)(C=O)C=O,2.3602,73.6,-0.247,-0.0598,0.1872,0.153788,36.895,-460.171201,-460.160523,-460.159579,-460.207441,9
117748,CC(COC)(C=O)C=O,2.1193,73.97,-0.2572,-0.0612,0.196,0.154249,36.456,-460.167834,-460.157043,-460.156099,-460.204663,9
117749,COCC(C=O)(C=O)O,2.3675,66.81,-0.2541,-0.0571,0.197,0.130728,34.836,-496.093834,-496.083525,-496.082581,-496.130179,9
117750,C(CO)C(C=O)(C=O)O,3.3823,65.64,-0.2482,-0.0625,0.1857,0.131781,34.83,-496.104231,-496.094309,-496.093365,-496.139756,9
117751,CC(CO)(CCO)C#C,1.6188,80.57,-0.2592,0.0434,0.3026,0.179199,40.257,-424.182595,-424.17155,-424.170606,-424.218781,9
117752,CC(CO)(CCO)C#N,2.6484,75.29,-0.2769,0.0294,0.3064,0.168596,38.361,-440.292171,-440.281352,-440.280408,-440.328167,9
117753,CCC(C)(CCO)C#C,1.7994,87.74,-0.2592,0.0581,0.3173,0.202131,41.924,-388.256547,-388.245106,-388.244162,-388.292937,9
117754,CCC(C)(CCO)C#N,3.1386,82.42,-0.2723,0.0408,0.313,0.191767,39.908,-404.367968,-404.356729,-404.355785,-404.40454,9
117755,CCC(C)(COC)C#C,0.9443,88.53,-0.2579,0.0542,0.3121,0.20172,41.425,-388.253987,-388.242518,-388.241574,-388.290459,9
117756,CCC(C)(COC)C#N,4.4508,83.34,-0.2686,0.0434,0.312,0.191335,39.377,-404.362117,-404.350925,-404.349981,-404.398581,9
117757,CCC(N)(CCO)C#N,3.4712,79.02,-0.2573,0.0298,0.2871,0.18068,39.53,-420.411792,-420.40071,-420.399766,-420.448024,9
117758,CCC(N)(COC)C#N,5.1657,79.89,-0.2584,0.0385,0.2969,0.180465,38.868,-420.405683,-420.394679,-420.393735,-420.441828,9
117759,CCC(O)(CCO)C#C,0.3627,80.92,-0.2622,0.0358,0.298,0.178291,40.813,-424.185547,-424.174269,-424.173325,-424.221825,9
117760,CCC(O)(CCO)C#N,3.6695,75.46,-0.2723,0.0193,0.2916,0.167696,38.863,-440.292116,-440.281112,-440.280168,-440.328269,9
117761,CCC(O)(COC)C#C,0.4288,81.36,-0.2566,0.0329,0.2896,0.177734,40.385,-424.178913,-424.167555,-424.166611,-424.215369,9
117762,CCC(O)(COC)C#N,4.509,76.4,-0.2827,0.0293,0.312,0.167996,37.842,-440.289792,-440.279059,-440.278114,-440.325746,9
117763,CCCC(C)(CC)C#C,0.6494,95.0,-0.2565,0.0608,0.3173,0.225601,43.173,-352.337298,-352.325667,-352.324723,-352.373774,9
117764,CCCC(C)(CC)C#N,3.8102,89.69,-0.3073,0.0438,0.3511,0.215266,41.131,-368.448656,-368.437242,-368.436298,-368.48529,9
117765,CCCC(C)(CO)C#C,1.2516,88.06,-0.2582,0.0478,0.306,0.202561,41.561,-388.262581,-388.2513,-388.250355,-388.298821,9
117766,CCCC(C)(CO)C#N,3.1945,82.46,-0.2816,0.0319,0.3134,0.192083,39.6,-404.372857,-404.361845,-404.360901,-404.408969,9
117767,CCCC(C)(NC)C#N,4.2191,86.55,-0.2372,0.0352,0.2725,0.203716,40.63,-384.48247,-384.471161,-384.470217,-384.518941,9
117768,CCCC(C)(OC)C#C,0.8928,88.21,-0.2559,0.0414,0.2973,0.201413,41.658,-388.25406,-388.242602,-388.241658,-388.290454,9
117769,CCCC(C)(OC)C#N,3.4145,83.4,-0.2788,0.0243,0.3032,0.191063,39.693,-404.362156,-404.350976,-404.350032,-404.398528,9
117770,CCCC(N)(CC)C#N,4.2199,86.38,-0.2582,0.0326,0.2909,0.20409,40.787,-384.492025,-384.480749,-384.479804,-384.528335,9
117771,CCCC(N)(CN)C#N,3.9959,82.74,-0.2413,0.0278,0.2691,0.193721,40.048,-400.537049,-400.525999,-400.525055,-400.573126,9
117772,CCCC(N)(CO)C#N,3.5405,79.1,-0.2576,0.029,0.2866,0.181133,39.07,-420.41656,-420.405726,-420.404782,-420.452479,9
117773,CCCC(O)(CC)C#C,1.1915,87.93,-0.262,0.0369,0.2989,0.20166,42.107,-388.267433,-388.255894,-388.25495,-388.303906,9
117774,CCCC(O)(CC)C#N,4.6351,82.77,-0.2881,0.023,0.3111,0.191109,40.127,-404.372602,-404.361388,-404.360444,-404.408879,9
117775,CCCC(O)(CN)C#N,4.1501,79.35,-0.2708,0.0319,0.3027,0.181528,38.578,-420.422905,-420.412268,-420.411324,-420.458634,9
117776,CCCC(O)(CO)C#C,2.0023,80.98,-0.2625,0.0247,0.2871,0.178529,40.545,-424.188802,-424.177642,-424.176698,-424.225127,9
117777,CCCC(O)(CO)C#N,2.6815,75.65,-0.2895,0.0211,0.3106,0.168754,37.876,-440.300483,-440.289964,-440.28902,-440.336186,9
117778,CCNC(C)(CC)C#N,4.1987,86.8,-0.2367,0.0361,0.2728,0.203692,40.653,-384.48553,-384.474284,-384.47334,-384.521804,9
117779,CCNC(C)(CN)C#N,3.8242,83.15,-0.2425,0.0313,0.2737,0.193175,39.947,-400.531649,-400.520588,-400.519644,-400.567837,9
117780,CCNC(C)(CO)C#N,3.445,79.47,-0.2431,0.0239,0.2671,0.180432,39.168,-420.409148,-420.398224,-420.39728,-420.445178,9
117781,CCOC(C)(CC)C#C,1.3293,88.37,-0.2492,0.0473,0.2965,0.201069,41.82,-388.256055,-388.244569,-388.243625,-388.292707,9
117782,CCOC(C)(CC)C#N,3.2346,83.16,-0.2765,0.0254,0.3019,0.190858,39.789,-404.369211,-404.358045,-404.357101,-404.405552,9
117783,CCOC(C)(CN)C#N,3.1347,79.6,-0.2455,0.021,0.2665,0.180335,39.151,-420.413612,-420.402636,-420.401692,-420.449758,9
117784,CCOC(C)(CO)C#C,2.3719,81.38,-0.2531,0.0401,0.2933,0.178089,40.087,-424.1787,-424.167699,-424.166755,-424.214707,9
117785,CCOC(C)(CO)C#N,2.6335,76.08,-0.2817,0.0135,0.2952,0.167647,38.299,-440.29097,-440.280158,-440.279214,-440.326982,9
117786,CNC(C)(CCO)C#N,3.415,79.1,-0.2417,0.03,0.2717,0.180388,39.346,-420.40196100000003,-420.39091,-420.389966,-420.438178,9
117787,CNC(C)(COC)C#N,3.3963,79.39,-0.2404,0.0282,0.2686,0.179909,38.951,-420.393791,-420.382632,-420.381687,-420.430351,9
117788,CNCC(C)(NC)C#N,4.7158,83.95,-0.2269,0.0359,0.2628,0.192976,39.591,-400.51985,-400.508805,-400.507861,-400.555913,9
117789,CNCC(C)(OC)C#N,2.73,80.23,-0.2338,0.0191,0.2529,0.179999,38.791,-420.39893,-420.387909,-420.386965,-420.435054,9
117790,CNCC(N)(CN)C#N,3.9591,79.81,-0.2406,0.0302,0.2708,0.18293,38.99,-416.574352,-416.563533,-416.562588,-416.610094,9
117791,CNCC(N)(CO)C#N,3.8138,76.23,-0.2405,0.0277,0.2683,0.169665,38.613,-436.450742,-436.439839,-436.438895,-436.486939,9
117792,CNCC(O)(CO)C#N,5.0254,72.81,-0.2598,0.0259,0.2857,0.157981,36.702,-456.337165,-456.326904,-456.32596,-456.372538,9
117793,COC(C)(CCO)C#C,0.64,80.91,-0.2576,0.0394,0.2969,0.177975,40.397,-424.173502,-424.162246,-424.161302,-424.209809,9
117794,COC(C)(CCO)C#N,2.6022,75.82,-0.2676,0.0204,0.288,0.167527,38.468,-440.283133,-440.272131,-440.271187,-440.31939,9
117795,COCC(C)(CO)C#C,2.3428,81.38,-0.2493,0.0512,0.3005,0.17892,39.688,-424.17604,-424.165046,-424.164102,-424.211949,9
117796,COCC(C)(CO)C#N,3.9576,76.16,-0.2736,0.0327,0.3063,0.168113,37.847,-440.285032,-440.274209,-440.273265,-440.321132,9
117797,COCC(C)(OC)C#C,1.9802,81.82,-0.2566,0.0393,0.2959,0.177571,39.804,-424.166744,-424.155535,-424.154591,-424.202976,9
117798,COCC(C)(OC)C#N,2.3832,75.98,-0.2641,0.0172,0.2813,0.167218,38.008,-440.27331,-440.262293,-440.261348,-440.309795,9
117799,COCC(N)(CN)C#N,3.3255,75.58,-0.2435,0.0277,0.2711,0.170038,38.283,-436.448251,-436.437399,-436.436455,-436.48437,9
117800,COCC(N)(CO)C#N,4.9982,72.73,-0.2583,0.0298,0.2881,0.156754,37.67,-456.325396,-456.314495,-456.31355,-456.361852,9
117801,COCC(O)(CN)C#N,5.3627,72.93,-0.2451,0.0321,0.2772,0.157288,37.321,-456.329791,-456.319194,-456.318249,-456.36553,9
117802,COCC(O)(CO)C#C,1.9383,74.38,-0.2501,0.0277,0.2778,0.155396,38.268,-460.104382,-460.093779,-460.092835,-460.139946,9
117803,COCC(O)(CO)C#N,1.9469,68.25,-0.2701,0.0133,0.2834,0.144874,36.267,-476.209494,-476.19911,-476.198166,-476.245339,9
117804,NC(CO)(CCO)C#N,2.6399,71.86,-0.2591,0.0265,0.2856,0.157728,37.801,-456.336308,-456.325688,-456.324744,-456.372058,9
117805,NCC(N)(CCO)C#N,3.5787,75.5,-0.2522,0.0352,0.2874,0.170368,38.709,-436.456803,-436.445999,-436.445055,-436.492626,9
117806,NCC(O)(CCO)C#N,4.0111,71.82,-0.2411,0.0272,0.2683,0.158467,37.106,-456.346024,-456.335852,-456.334908,-456.381144,9
117807,OCCC(O)(CO)C#C,2.3624,73.54,-0.2606,0.0202,0.2808,0.155185,39.25,-460.108689,-460.097774,-460.096829,-460.144926,9
117808,OCCC(O)(CO)C#N,1.6152,68.43,-0.273,0.0182,0.2913,0.145261,36.646,-476.219943,-476.209612,-476.208667,-476.255532,9
117809,CC(CO)(CCO)C=O,3.4261,75.27,-0.2543,-0.0355,0.2188,0.179356,38.767,-461.361985,-461.351111,-461.350166,-461.398258,9
117810,CCC(C)(CCO)C=O,2.5339,81.88,-0.2504,-0.0269,0.2235,0.202243,40.691,-425.435703,-425.424258,-425.423314,-425.472744,9
117811,CCC(C)(COC)C=O,2.7653,82.97,-0.242,-0.0179,0.224,0.201704,40.246,-425.431619,-425.420142,-425.419197,-425.468691,9
117812,CCC(O)(CCO)C=O,2.4931,75.29,-0.2517,-0.0265,0.2253,0.177954,39.824,-461.365077,-461.353662,-461.352718,-461.402296,9
117813,CCC(O)(COC)C=O,2.3656,76.14,-0.2406,-0.0234,0.2172,0.178416,38.682,-461.362717,-461.351666,-461.350722,-461.399426,9
117814,CCCC(C)(CC)C=O,2.4432,89.41,-0.2444,-0.0214,0.223,0.225467,42.027,-389.515172,-389.503423,-389.502479,-389.552591,9
117815,CCCC(C)(CO)C=O,2.8513,82.21,-0.2411,-0.0174,0.2237,0.2019,40.819,-425.438964,-425.42738,-425.426436,-425.476324,9
117816,CCCC(C)(OC)C=O,1.7968,83.32,-0.2407,-0.0278,0.2128,0.201347,40.508,-425.433939,-425.422434,-425.42149,-425.471077,9
117817,CCCC(O)(CC)C=O,2.9716,82.75,-0.2484,-0.0233,0.2251,0.201431,41.065,-425.445215,-425.433612,-425.432667,-425.482508,9
117818,CCCC(O)(CO)C=O,4.0454,75.38,-0.2518,-0.0276,0.2242,0.178575,39.175,-461.367887,-461.356828,-461.355884,-461.404622,9
117819,CCOC(C)(CC)C=O,2.4109,82.98,-0.2364,-0.0232,0.2132,0.201268,40.566,-425.438326,-425.42695,-425.426006,-425.474981,9
117820,CCOC(C)(CO)C=O,2.7903,76.06,-0.2383,-0.0249,0.2135,0.177584,39.436,-461.359645,-461.348296,-461.347352,-461.396749,9
117821,COC(C)(CCO)C=O,3.0208,75.85,-0.2321,-0.0143,0.2177,0.17826,39.009,-461.355714,-461.344731,-461.343787,-461.391881,9
117822,COCC(C)(CO)C=O,3.5824,75.94,-0.2505,-0.0326,0.2179,0.178966,38.25,-461.358225,-461.347334,-461.34639,-461.394414,9
117823,COCC(C)(OC)C=O,2.4267,76.56,-0.2398,-0.0261,0.2137,0.17749,38.793,-461.346761,-461.335467,-461.334523,-461.383742,9
117824,COCC(O)(CO)C=O,3.8018,68.59,-0.2451,-0.0276,0.2175,0.155282,37.094,-497.285603,-497.274965,-497.274021,-497.32179,9
117825,OCCC(O)(CO)C=O,1.164,68.36,-0.2504,-0.0429,0.2074,0.156468,36.917,-497.293571,-497.28325,-497.282305,-497.329278,9
117826,CC(CCO)(CO)CO,1.9912,77.22,-0.2577,0.047,0.3047,0.203621,41.19,-462.546368,-462.535136,-462.534192,-462.582565,9
117827,CCC(C)(CC)CCO,1.3199,91.9,-0.2607,0.0711,0.3317,0.249602,44.406,-390.695757,-390.683663,-390.682719,-390.733026,9
117828,CCC(C)(CC)COC,0.9478,92.74,-0.2512,0.0733,0.3246,0.249231,43.858,-390.693047,-390.680974,-390.68003,-390.7304,9
117829,CCC(C)(CCO)OC,2.0572,84.98,-0.2456,0.0745,0.3202,0.225484,42.964,-426.617903,-426.605968,-426.605024,-426.655195,9
117830,CCC(C)(CO)CCO,2.3526,84.49,-0.2565,0.0543,0.3107,0.226597,42.989,-426.620374,-426.608637,-426.607693,-426.657171,9
117831,CCC(C)(CO)COC,2.0999,85.59,-0.2525,0.0698,0.3223,0.226454,42.15,-426.61845,-426.60689,-426.605946,-426.654865,9
117832,CCC(C)(COC)OC,0.2535,85.96,-0.2471,0.0777,0.3248,0.225038,42.449,-426.612482,-426.600559,-426.599615,-426.649674,9
117833,CCC(CC)(CCO)O,0.223,85.3,-0.2565,0.0659,0.3223,0.225801,43.388,-426.628205,-426.616272,-426.615328,-426.665357,9
117834,CCC(CC)(COC)O,2.0501,85.78,-0.2526,0.073,0.3256,0.225883,42.515,-426.626209,-426.614501,-426.613557,-426.663029,9
117835,CCC(O)(CO)CCO,1.379,78.05,-0.256,0.0672,0.3232,0.202173,42.148,-462.551711,-462.539902,-462.538957,-462.589041,9
117836,CCC(O)(CO)COC,2.8229,78.86,-0.2527,0.0703,0.3231,0.203374,40.228,-462.554117,-462.543042,-462.542098,-462.590298,9
117837,CCCC(C)(CC)CC,0.0425,99.13,-0.2917,0.0723,0.3641,0.272979,45.677,-354.775948,-354.763635,-354.762691,-354.813402,9
117838,CCCC(C)(CC)CO,1.3054,92.38,-0.2636,0.0689,0.3325,0.249532,44.407,-390.700018,-390.687864,-390.68692,-390.737612,9
117839,CCCC(C)(CC)OC,0.9783,92.3,-0.2453,0.0739,0.3192,0.248695,44.291,-390.697102,-390.684871,-390.683927,-390.734624,9
117840,CCCC(C)(CO)CO,2.3171,84.99,-0.251,0.06,0.3109,0.227027,42.458,-426.625733,-426.614271,-426.613327,-426.66198,9
117841,CCCC(C)(CO)OC,2.3215,85.52,-0.2418,0.0663,0.3081,0.225454,42.877,-426.617928,-426.606099,-426.605155,-426.654739,9
117842,CCCC(CC)(CC)O,1.2811,92.6,-0.2572,0.0662,0.3235,0.249202,44.662,-390.707927,-390.695751,-390.694807,-390.745376,9
117843,CCCC(O)(CC)CO,2.3033,85.49,-0.2532,0.0624,0.3157,0.226165,42.972,-426.634369,-426.622583,-426.621639,-426.671562,9
117844,CCCC(CO)(CO)O,2.1193,78.28,-0.2549,0.0638,0.3187,0.202704,41.737,-462.557526,-462.545935,-462.544991,-462.594441,9
117845,CCC(C)(CC)OCC,0.9687,92.58,-0.244,0.0785,0.3225,0.248648,44.356,-390.702527,-390.69039,-390.689446,-390.739903,9
117846,CCOC(C)(CC)CO,2.138,85.35,-0.2482,0.073,0.3211,0.22586,42.51,-426.628302,-426.616715,-426.615771,-426.66496,9
117847,CCOC(C)(CO)CO,1.897,78.3,-0.2437,0.0554,0.2991,0.201823,41.856,-462.547252,-462.535508,-462.534564,-462.584414,9
117848,COC(C)(CO)CCO,2.3347,77.79,-0.2481,0.0689,0.317,0.202667,41.152,-462.543236,-462.531856,-462.530912,-462.579763,9
117849,CC(CO)(CO)COC,3.0761,78.29,-0.2553,0.0491,0.3045,0.202941,40.756,-462.542164,-462.530819,-462.529875,-462.578609,9
117850,COCC(C)(CO)OC,2.8611,78.79,-0.2494,0.0666,0.316,0.202231,40.567,-462.535262,-462.523969,-462.523025,-462.571418,9
117851,COCC(CO)(CO)O,2.1892,71.02,-0.2455,0.0656,0.311,0.180112,38.889,-498.476512,-498.465698,-498.464754,-498.512969,9
117852,C(CO)C(CO)(CO)O,0.9035,70.25,-0.2496,0.0464,0.296,0.179749,40.168,-498.478643,-498.467503,-498.466559,-498.515202,9
117853,CCOC(=NCC#C)N,1.4598,80.65,-0.2333,0.0442,0.2775,0.157007,37.206,-419.184212,-419.173844,-419.1729,-419.220132,9
117854,CCOC(=NCC#N)N,3.1413,75.76,-0.2504,0.0257,0.2762,0.146606,35.226,-435.292894,-435.282832,-435.281888,-435.328787,9
117855,COCC(=NCC#C)N,2.3011,81.02,-0.2317,0.0276,0.2593,0.156881,37.05,-419.161354,-419.150927,-419.149983,-419.197415,9
117856,COCC(=NCC#N)N,4.0659,76.12,-0.2471,0.0121,0.2592,0.146394,35.113,-435.270163,-435.260003,-435.259059,-435.306322,9
117857,CCOC(=NCC=O)N,1.2227,76.74,-0.2258,-0.0305,0.1953,0.157481,35.716,-456.365545,-456.355417,-456.354473,-456.401324,9
117858,COCC(=NCC=O)N,5.6732,77.13,-0.2385,-0.0141,0.2244,0.154983,36.888,-456.333551,-456.322514,-456.321569,-456.372409,9
117859,CC(CCO)C#CC#C,2.3691,95.21,-0.24,-0.0083,0.2316,0.155918,38.167,-385.834694,-385.823906,-385.822962,-385.871306,9
117860,CC(CCO)C#CC#N,6.4697,87.74,-0.28,-0.0354,0.2446,0.145844,35.802,-401.93571,-401.925322,-401.924378,-401.972208,9
117861,CCCC(C)C#CC#C,1.3938,102.8,-0.2384,-0.0071,0.2313,0.1794,39.431,-349.915607,-349.904619,-349.903675,-349.952343,9
117862,CCCC(C)C#CC#N,5.6006,95.32,-0.2798,-0.034,0.2458,0.169357,37.052,-366.01689,-366.006307,-366.005363,-366.05351,9
117863,CCCC(O)C#CC#C,1.2606,95.4,-0.247,-0.0233,0.2238,0.155686,38.231,-385.838602,-385.827864,-385.826919,-385.875071,9
117864,CCCC(O)C#CC#N,4.493,87.95,-0.2872,-0.0499,0.2373,0.145663,35.818,-401.938157,-401.927861,-401.926917,-401.974435,9
117865,CCOC(C)C#CC#C,1.6377,96.0,-0.2423,-0.0181,0.2243,0.155022,37.895,-385.830704,-385.819916,-385.818972,-385.867719,9
117866,CCOC(C)C#CC#N,5.7487,88.39,-0.2734,-0.0452,0.2282,0.144874,35.605,-401.93082,-401.920407,-401.919463,-401.967779,9
117867,COCC(C)C#CC#C,1.2849,95.79,-0.242,-0.0111,0.2309,0.15563,37.611,-385.830092,-385.81936,-385.818415,-385.866574,9
117868,COCC(C)C#CC#N,5.1155,88.37,-0.2749,-0.0383,0.2365,0.145525,35.285,-401.930859,-401.920516,-401.919572,-401.96723,9
117869,COCC(N)C#CC#N,4.7093,84.22,-0.2676,-0.0397,0.228,0.134709,34.801,-417.971488,-417.961251,-417.960307,-418.007899,9
117870,COCC(O)C#CC#C,1.9119,87.28,-0.2477,-0.0244,0.2234,0.131876,36.447,-421.748643,-421.738116,-421.737172,-421.785141,9
117871,COCC(O)C#CC#N,4.8763,79.86,-0.2772,-0.0505,0.2267,0.121798,34.09,-437.848132,-437.838023,-437.837079,-437.884475,9
117872,OCCC(O)C#CC#C,0.7319,87.72,-0.2488,-0.0249,0.2239,0.132225,36.971,-421.757964,-421.747424,-421.746479,-421.794316,9
117873,OCCC(O)C#CC#N,5.0507,80.3,-0.2801,-0.0517,0.2283,0.122178,34.562,-437.857223,-437.847125,-437.846181,-437.89338,9
117874,CC(CCO)C#CC=O,4.9287,85.07,-0.2623,-0.0574,0.205,0.155846,36.864,-423.000631,-422.989573,-422.988629,-423.039476,9
117875,CCCC(C)C#CC=O,4.0122,92.58,-0.2613,-0.0561,0.2052,0.17939,38.104,-387.081705,-387.070468,-387.069524,-387.120497,9
117876,CCCC(O)C#CC=O,3.1267,85.38,-0.2698,-0.065,0.2048,0.155664,36.912,-423.004522,-422.993587,-422.992643,-423.04233,9
117877,CCOC(C)C#CC=O,3.9853,85.74,-0.2656,-0.0605,0.2051,0.15491,36.649,-422.997199,-422.986187,-422.985243,-423.035519,9
117878,COCC(C)C#CC=O,4.1437,85.54,-0.2644,-0.0594,0.205,0.155495,36.347,-422.996038,-422.985041,-422.984097,-423.034368,9
117879,COCC(O)C#CC=O,3.4068,77.34,-0.2697,-0.0657,0.204,0.131823,35.183,-458.914682,-458.903948,-458.903004,-458.952489,9
117880,OCCC(O)C#CC=O,3.3539,77.72,-0.2709,-0.0662,0.2047,0.13216,35.681,-458.923817,-458.913062,-458.912118,-458.961527,9
117881,CC(CCO)C#CCO,2.5668,85.09,-0.2484,0.0344,0.2828,0.179673,39.428,-424.186656,-424.175121,-424.174177,-424.225713,9
117882,CCC#CC(C)CCO,1.228,92.62,-0.2397,0.0592,0.2989,0.203075,40.792,-388.268968,-388.257172,-388.256228,-388.308258,9
117883,CCC#CC(C)COC,1.074,93.34,-0.2427,0.0592,0.302,0.202763,40.266,-388.264616,-388.252879,-388.251935,-388.303325,9
117884,CCC#CC(O)CCO,0.7027,85.51,-0.2494,0.0385,0.2879,0.179398,39.617,-424.193819,-424.182231,-424.181287,-424.233233,9
117885,CCC#CC(O)COC,2.1239,85.0,-0.2481,0.0378,0.2859,0.178975,39.149,-424.184512,-424.172925,-424.17198,-424.223635,9
117886,CCCC(C)C#CCC,0.0463,100.11,-0.2383,0.0605,0.2988,0.226516,42.044,-352.349605,-352.337597,-352.336653,-352.388968,9
117887,CCCC(C)C#CCO,1.2181,92.91,-0.2394,0.0366,0.276,0.202778,40.819,-388.264315,-388.252453,-388.251508,-388.304252,9
117888,CCCC(O)C#CCC,1.7553,93.02,-0.2471,0.0414,0.2885,0.202817,40.859,-388.274172,-388.262385,-388.261441,-388.314051,9
117889,CCCC(O)C#CCO,1.507,85.49,-0.2593,0.0277,0.287,0.179474,39.481,-424.19147,-424.179996,-424.179052,-424.229998,9
117890,CCOC(C)C#CCC,0.8521,93.69,-0.24,0.0493,0.2894,0.202076,40.572,-388.266258,-388.254416,-388.253472,-388.306654,9
117891,CCOC(C)C#CCO,1.0325,86.59,-0.247,0.0309,0.2779,0.178376,39.349,-424.180683,-424.169035,-424.16809,-424.219909,9
117892,COCC(C)C#CCO,1.5321,86.18,-0.2445,0.034,0.2785,0.179015,39.033,-424.179264,-424.167682,-424.166738,-424.218436,9
117893,COCC(O)C#CCO,2.291,77.99,-0.2583,0.0262,0.2844,0.155558,37.787,-460.101619,-460.090304,-460.08936,-460.140271,9
117894,OCCC(O)C#CCO,1.6841,78.02,-0.261,0.0265,0.2875,0.156052,38.214,-460.11098,-460.099719,-460.098774,-460.149343,9
117895,CC(CCO)C(=O)C#C,4.0462,79.27,-0.2612,-0.0569,0.2043,0.155169,37.568,-423.000237,-422.989402,-422.988458,-423.037401,9
117896,CC(CCO)C(=O)C#N,4.4756,73.9,-0.2781,-0.0852,0.1929,0.144584,35.77,-439.101126,-439.090598,-439.089654,-439.138021,9
117897,CCCC(C)C(=O)C#C,2.7326,86.61,-0.2595,-0.0552,0.2042,0.17867,38.83,-387.080985,-387.06996,-387.069016,-387.118168,9
117898,CCCC(C)C(=O)C#N,3.8189,81.19,-0.2907,-0.0833,0.2074,0.168106,37.032,-403.182103,-403.171382,-403.170438,-403.219042,9
117899,CCCC(O)C(=O)C#C,3.0304,80.25,-0.2705,-0.072,0.1985,0.155501,37.043,-423.010767,-423.000342,-422.999398,-423.046953,9
117900,CCCC(O)C(=O)C#N,2.0016,75.33,-0.292,-0.1005,0.1915,0.144654,35.487,-439.108967,-439.098712,-439.097768,-439.14519,9
117901,CCCN(C)C(=N)C#N,3.328,84.52,-0.2356,-0.0384,0.1972,0.170038,36.694,-399.346209,-399.335635,-399.334691,-399.38269,9
117902,CCCN(C)C(=O)C#C,3.5223,85.2,-0.2413,-0.0229,0.2184,0.168191,37.637,-403.144233,-403.133464,-403.13252,-403.180869,9
117903,CCCN(C)C(=O)C#N,5.2237,79.6,-0.2656,-0.0473,0.2183,0.157788,35.74,-419.247175,-419.236737,-419.235792,-419.283638,9
117904,CCNC(C)C(=O)C#N,4.3512,78.23,-0.2421,-0.0807,0.1614,0.156608,36.564,-419.219107,-419.208355,-419.207411,-419.256731,9
117905,CCOC(C)C(=O)C#C,3.0138,79.45,-0.2567,-0.0592,0.1976,0.15422,37.394,-422.998729,-422.987836,-422.986892,-423.037157,9
117906,CCOC(C)C(=O)C#N,4.2239,75.16,-0.2763,-0.0852,0.191,0.143718,35.578,-439.096783,-439.086267,-439.085322,-439.133703,9
117907,CN(CCO)C(=N)C#N,3.2245,77.12,-0.244,-0.0519,0.1921,0.147245,34.645,-435.26969,-435.259826,-435.258882,-435.30517,9
117908,CN(CCO)C(=O)C#C,5.1621,77.98,-0.2475,-0.0396,0.2079,0.145375,35.536,-439.06817,-439.058121,-439.057177,-439.103847,9
117909,CN(CCO)C(=O)C#N,5.0264,72.3,-0.2647,-0.0635,0.2012,0.134867,33.797,-455.16907,-455.159304,-455.15836,-455.204609,9
117910,COCC(C)C(=O)C#C,1.7839,80.01,-0.2568,-0.0587,0.1981,0.154944,37.038,-422.995222,-422.984473,-422.983529,-423.031988,9
117911,COCC(C)C(=O)C#N,3.7293,74.63,-0.2708,-0.0871,0.1837,0.144321,35.261,-439.09565,-439.085186,-439.084242,-439.132271,9
117912,COCC(O)C(=O)C#C,3.0622,72.69,-0.2632,-0.0712,0.192,0.131664,35.233,-458.920501,-458.91028,-458.909336,-458.95688,9
117913,COCC(O)C(=O)C#N,2.767,67.72,-0.2778,-0.0994,0.1784,0.120908,33.638,-475.019139,-475.009129,-475.008184,-475.055487,9
117914,OCCC(O)C(=O)C#C,2.4986,72.95,-0.2672,-0.0735,0.1937,0.132029,35.79,-458.930528,-458.920297,-458.919353,-458.966569,9
117915,OCCC(O)C(=O)C#N,2.8776,67.99,-0.2778,-0.1024,0.1754,0.121142,34.244,-475.028162,-475.018096,-475.017152,-475.064244,9
117916,CC(CCO)C(=O)C=O,1.5847,72.77,-0.2506,-0.0977,0.1529,0.155527,36.467,-460.17616,-460.165462,-460.164518,-460.213197,9
117917,CCCC(C)C(=O)C=O,1.2543,80.2,-0.2473,-0.0934,0.1539,0.178853,37.761,-424.256472,-424.245519,-424.244575,-424.293741,9
117918,CCCC(O)C(=O)C=O,0.8872,74.32,-0.2657,-0.1088,0.1569,0.15553,36.192,-460.183936,-460.173498,-460.172554,-460.220336,9
117919,CCCN(C)C(=N)C=O,3.528,83.48,-0.2263,-0.0668,0.1595,0.180696,37.316,-420.41417,-420.403414,-420.402469,-420.450954,9
117920,CCCN(C)C(=O)C=O,2.6669,78.77,-0.2483,-0.072,0.1763,0.168479,36.481,-440.319201,-440.308494,-440.30755,-440.356329,9
117921,CCOC(C)C(=O)C=O,1.7978,74.22,-0.2487,-0.0966,0.1521,0.154446,36.315,-460.171797,-460.161062,-460.160118,-460.20905,9
117922,CN(CCO)C(=N)C=O,3.9685,76.03,-0.2348,-0.0789,0.1559,0.158069,35.043,-456.339512,-456.32954,-456.328596,-456.375429,9
117923,CN(CCO)C(=O)C=O,3.3865,71.48,-0.2541,-0.0855,0.1686,0.145653,34.446,-476.242507,-476.232506,-476.231562,-476.278717,9
117924,COCC(C)C(=O)C=O,1.2914,73.75,-0.2511,-0.0965,0.1546,0.155039,35.992,-460.170591,-460.159929,-460.158984,-460.207377,9
117925,COCC(O)C(=O)C=O,3.3562,67.05,-0.2561,-0.0952,0.1609,0.131769,34.313,-496.090933,-496.080789,-496.079844,-496.127388,9
117926,OCCC(O)C(=O)C=O,1.6832,67.58,-0.2623,-0.112,0.1503,0.132135,34.941,-496.103691,-496.093477,-496.092533,-496.139941,9
117927,CC(CCO)C(=O)CO,4.0922,76.01,-0.2624,-0.024,0.2384,0.179272,38.566,-461.373437,-461.362339,-461.361395,-461.411031,9
117928,CCC(=O)C(C)CCO,3.2482,82.94,-0.2383,-0.0066,0.2317,0.202244,40.469,-425.449842,-425.438128,-425.437184,-425.488365,9
117929,CCC(=O)C(C)COC,1.5807,83.57,-0.2394,-0.0097,0.2298,0.201987,39.916,-425.444595,-425.432964,-425.43202,-425.482799,9
117930,CCC(=O)C(O)CCO,2.0418,76.3,-0.2581,-0.027,0.2311,0.179336,38.558,-461.3808,-461.369791,-461.368847,-461.418043,9
117931,CCC(=O)C(O)COC,2.7908,76.42,-0.2603,-0.0217,0.2386,0.179011,38.022,-461.373633,-461.362675,-461.36173,-461.410778,9
117932,CCC(=O)N(C)CCO,2.4607,80.48,-0.2287,0.0391,0.2678,0.192174,39.052,-441.513033,-441.501764,-441.50082,-441.550534,9
117933,CCCC(C)C(=O)CC,2.415,90.16,-0.2359,-0.0057,0.2302,0.225743,41.684,-389.529915,-389.518003,-389.517059,-389.569422,9
117934,CCCC(C)C(=O)CO,3.1033,83.32,-0.2603,-0.0224,0.2379,0.202758,39.804,-425.454183,-425.442898,-425.441954,-425.49189,9
117935,CCCC(C)C(=O)NC,3.3131,87.93,-0.2384,0.0398,0.2782,0.215463,40.943,-405.597141,-405.585339,-405.584395,-405.635799,9
117936,CCCC(C)C(=O)OC,1.7277,83.45,-0.2629,0.0191,0.282,0.203092,39.549,-425.474896,-425.463412,-425.462468,-425.513087,9
117937,CCCC(N)C(=O)OC,2.1301,80.08,-0.2338,0.0157,0.2495,0.192366,39.027,-441.51827,-441.506991,-441.506047,-441.555796,9
117938,CCCC(O)C(=N)OC,3.7947,81.07,-0.2535,0.0207,0.2742,0.192046,38.791,-441.496778,-441.485871,-441.484926,-441.53352,9
117939,CCCC(O)C(=O)CC,2.7648,83.61,-0.2617,-0.0231,0.2386,0.202665,39.823,-425.460531,-425.449285,-425.44834,-425.497977,9
117940,CCCC(O)C(=O)CO,1.8214,76.63,-0.274,-0.0391,0.2348,0.17929,38.289,-461.381978,-461.371123,-461.370179,-461.419106,9
117941,CCCC(O)C(=O)NC,3.9805,80.82,-0.2535,0.0233,0.2768,0.192318,39.078,-441.527671,-441.516474,-441.51553,-441.565194,9
117942,CCCC(O)C(=O)OC,2.6226,76.7,-0.2655,0.004,0.2695,0.179827,37.944,-461.403269,-461.3923,-461.391355,-461.44042,9
117943,CCCN(C)C(=O)CC,3.2962,87.91,-0.2302,0.0381,0.2683,0.215278,40.474,-405.591276,-405.579598,-405.578654,-405.629512,9
117944,CCCN(C)C(=O)CO,4.436,80.61,-0.2447,0.0239,0.2686,0.192227,38.519,-441.516724,-441.505564,-441.50462,-441.55498,9
117945,CCCN(C)C(=O)NC,3.5519,84.84,-0.2234,0.0699,0.2933,0.204198,40.052,-421.647653,-421.635873,-421.634929,-421.686123,9
117946,CCCN(C)C(=O)OC,2.1591,80.82,-0.2328,0.0635,0.2963,0.19214,38.514,-441.53018,-441.518708,-441.517764,-441.56857,9
117947,CCNC(C)C(=O)OC,1.6291,80.62,-0.2155,0.016,0.2315,0.191863,38.873,-441.512953,-441.501714,-441.50077,-441.550391,9
117948,CCOC(C)C(=N)OC,2.8611,81.57,-0.2459,0.023,0.2689,0.191188,38.904,-441.483823,-441.472701,-441.471757,-441.521212,9
117949,CCOC(C)C(=O)CC,2.6959,83.58,-0.2387,-0.0093,0.2294,0.201373,40.262,-425.450894,-425.439288,-425.438344,-425.489248,9
117950,CCOC(C)C(=O)CO,3.7751,76.55,-0.2605,-0.0263,0.2342,0.178333,38.432,-461.374487,-461.363449,-461.362505,-461.411989,9
117951,CCOC(C)C(=O)NC,3.4366,81.17,-0.2368,0.0386,0.2754,0.191529,39.217,-441.521371,-441.509956,-441.509011,-441.559296,9
117952,CCOC(C)C(=O)OC,2.4356,77.12,-0.2479,0.0066,0.2545,0.178938,38.097,-461.39155,-461.380366,-461.379422,-461.429278,9
117953,CN(CCO)C(=O)CO,5.0631,73.28,-0.2522,0.0044,0.2566,0.16946,36.574,-477.440109,-477.429718,-477.428773,-477.476589,9
117954,CNC(=O)C(C)CCO,2.4394,80.51,-0.2417,0.0352,0.2769,0.192177,39.64,-441.51732,-441.505775,-441.504831,-441.555745,9
117955,CNC(=O)C(C)COC,2.7516,81.42,-0.2409,0.0346,0.2756,0.191734,39.136,-441.511807,-441.50027,-441.499326,-441.550114,9
117956,CNC(=O)C(O)CCO,3.2626,73.44,-0.2527,0.0195,0.2722,0.168999,37.803,-477.448046,-477.43709,-477.436146,-477.4854,9
117957,CNC(=O)C(O)COC,4.2296,73.65,-0.2505,0.0267,0.2771,0.169151,36.844,-477.444854,-477.434177,-477.433233,-477.481522,9
117958,CNC(=O)N(C)CCO,2.5213,77.46,-0.2224,0.0691,0.2915,0.180911,38.672,-457.56983,-457.558369,-457.557425,-457.608149,9
117959,COC(=N)C(C)CCO,2.4556,80.26,-0.2585,0.0338,0.2923,0.192177,39.05,-441.488666,-441.477487,-441.476542,-441.525879,9
117960,COC(=N)C(O)CCO,4.2606,73.36,-0.2543,0.0396,0.294,0.169555,36.898,-477.422719,-477.412386,-477.411442,-477.458611,9
117961,COC(=O)C(C)CCO,2.1147,76.17,-0.2649,0.0176,0.2825,0.179611,38.296,-461.394404,-461.383117,-461.382173,-461.432469,9
117962,COC(=O)C(N)CCO,3.5034,72.7,-0.2223,0.0158,0.238,0.16945,37.387,-477.440533,-477.429767,-477.428823,-477.477276,9
117963,COC(=O)C(O)CCO,1.7891,69.39,-0.2636,0.0024,0.266,0.15634,36.719,-497.323063,-497.312274,-497.31133,-497.360098,9
117964,CN(CCO)C(=O)OC,1.4485,73.57,-0.2308,0.0644,0.2951,0.168916,37.154,-477.451572,-477.440497,-477.439553,-477.489092,9
117965,COCC(C)C(=N)OC,1.8604,81.23,-0.2465,0.0309,0.2773,0.191595,38.602,-441.481207,-441.470086,-441.469142,-441.518295,9
117966,COCC(C)C(=O)CO,2.5635,76.73,-0.2595,-0.0274,0.2321,0.178933,38.036,-461.368144,-461.357066,-461.356122,-461.406008,9
117967,COCC(C)C(=O)OC,0.7234,76.8,-0.2543,0.0149,0.2691,0.179306,37.762,-461.389125,-461.377927,-461.376983,-461.426776,9
117968,COCC(N)C(=O)OC,1.0229,73.02,-0.2445,0.0133,0.2578,0.16874,37.174,-477.432022,-477.420991,-477.420047,-477.469476,9
117969,COCC(O)C(=N)OC,3.8824,74.2,-0.2339,0.0136,0.2475,0.16835,37.061,-477.406903,-477.396246,-477.395302,-477.4436,9
117970,COCC(O)C(=O)CO,2.4547,69.51,-0.2677,-0.0374,0.2302,0.155683,36.511,-497.295264,-497.284704,-497.28376,-497.331949,9
117971,COCC(O)C(=O)OC,2.2964,69.44,-0.261,0.0028,0.2638,0.156033,36.128,-497.312661,-497.301894,-497.300949,-497.350169,9
117972,OCCC(O)C(=O)CO,0.679,69.41,-0.268,-0.0429,0.225,0.155948,37.035,-497.301881,-497.291263,-497.290318,-497.338759,9
117973,CC(C)(C)C(O)CCO,0.2799,85.13,-0.2567,0.0665,0.3231,0.225325,43.832,-426.6288,-426.616903,-426.615959,-426.665699,9
117974,CC(C)(O)C(O)CCO,1.2553,78.12,-0.2482,0.0649,0.3131,0.201516,42.773,-462.559056,-462.547368,-462.546424,-462.595645,9
117975,CC(CCO)C(C)(C)C,1.3326,92.12,-0.2613,0.0742,0.3355,0.248969,44.946,-390.697119,-390.685027,-390.684083,-390.734264,9
117976,CC(CCO)C(C)(C)O,0.1585,85.18,-0.2605,0.0671,0.3276,0.225261,43.937,-426.628966,-426.617063,-426.616119,-426.665856,9
117977,CCCC(C)C(C)(C)C,0.0574,99.34,-0.2901,0.076,0.3661,0.272397,46.221,-354.776936,-354.764653,-354.763709,-354.81411,9
117978,CCCC(C)C(C)(C)O,1.2907,92.4,-0.2597,0.069,0.3287,0.248612,45.229,-390.708754,-390.696606,-390.695662,-390.745979,9
117979,CCCC(O)C(C)(C)C,1.3516,92.39,-0.258,0.0678,0.3258,0.248724,45.11,-390.708436,-390.696335,-390.695391,-390.745424,9
117980,CCCC(O)C(C)(C)O,0.1576,85.32,-0.2458,0.0663,0.3121,0.224935,44.054,-426.639051,-426.627149,-426.626205,-426.675773,9
117981,CCOC(C)C(C)(C)C,0.9485,93.0,-0.2459,0.077,0.323,0.24816,44.784,-390.703943,-390.691791,-390.690847,-390.741311,9
117982,CCOC(C)C(C)(C)O,1.4298,85.81,-0.2459,0.0712,0.317,0.224316,43.802,-426.633937,-426.621914,-426.62097,-426.671424,9
117983,COCC(C)C(C)(C)C,0.9528,92.98,-0.2499,0.0756,0.3255,0.248845,44.359,-390.692007,-390.680041,-390.679097,-390.728751,9
117984,COCC(C)C(C)(C)O,0.386,85.9,-0.2478,0.0692,0.317,0.224825,43.423,-426.624584,-426.612737,-426.611793,-426.661265,9
117985,COCC(O)C(C)(C)C,1.8955,85.72,-0.256,0.0666,0.3226,0.224894,43.37,-426.619136,-426.607262,-426.606318,-426.656226,9
117986,COCC(O)C(C)(C)O,1.4307,79.07,-0.2595,0.0716,0.3311,0.201658,41.854,-462.555243,-462.543784,-462.54284,-462.591545,9
117987,CC(C#C)C(O)CCO,0.9289,81.16,-0.2534,0.0519,0.3053,0.178632,40.309,-424.184136,-424.172838,-424.171894,-424.221055,9
117988,CC(C#N)C(O)CCO,4.4652,75.96,-0.2741,0.0338,0.3079,0.168521,38.132,-440.292819,-440.281921,-440.280977,-440.329517,9
117989,CC(C#N)N(C)CCO,4.4607,79.64,-0.2411,0.024,0.2651,0.181026,37.871,-420.398762,-420.388198,-420.387254,-420.434811,9
117990,CC(CCO)C(C)C#C,1.7192,88.18,-0.2577,0.0564,0.3142,0.202334,41.436,-388.257586,-388.246103,-388.245159,-388.294816,9
117991,CC(CCO)C(C)C#N,4.662,82.95,-0.2691,0.0379,0.307,0.192127,39.346,-404.366766,-404.355623,-404.354679,-404.403884,9
117992,CC(CCO)C(N)C#N,2.699,79.57,-0.2666,0.0275,0.2941,0.181473,38.831,-420.41038,-420.39941,-420.398465,-420.446937,9
117993,CC(CCO)C(O)C#C,2.6244,81.07,-0.2629,0.0309,0.2938,0.17869,40.236,-424.181833,-424.170564,-424.16962,-424.218564,9
117994,CC(CCO)C(O)C#N,3.7674,75.86,-0.2741,0.0109,0.285,0.168471,38.108,-440.288415,-440.27756,-440.276616,-440.324909,9
117995,CCCC(C)C(C)C#C,0.6577,95.85,-0.2573,0.0574,0.3148,0.225746,42.736,-352.337533,-352.325859,-352.324915,-352.374657,9
117996,CCCC(C)C(C)C#N,4.0793,90.45,-0.3081,0.0388,0.3469,0.215561,40.641,-368.447212,-368.435872,-368.434928,-368.484269,9
117997,CCCC(C)C(N)C#N,4.8181,86.88,-0.2594,0.0256,0.2849,0.204622,40.246,-384.487969,-384.476762,-384.475818,-384.524788,9
117998,CCCC(C)C(O)C#C,1.3349,88.7,-0.2629,0.0327,0.2956,0.202086,41.53,-388.262433,-388.250948,-388.250004,-388.29952,9
117999,CCCC(C)C(O)C#N,3.4595,83.43,-0.297,0.0126,0.3095,0.191873,39.422,-404.369376,-404.358287,-404.357343,-404.406245,9
118000,CCCC(N)C(N)C#N,3.9978,83.57,-0.2376,0.0215,0.2591,0.193787,39.797,-400.534846,-400.523787,-400.522842,-400.571396,9
118001,CCCC(O)C(C)C#C,1.7016,88.81,-0.2539,0.0531,0.3069,0.20182,41.7,-388.26404,-388.252471,-388.251527,-388.301275,9
118002,CCCC(O)C(C)C#N,5.0067,83.54,-0.2821,0.0351,0.3171,0.191737,39.53,-404.373055,-404.361898,-404.360954,-404.410016,9
118003,CCCC(O)C(N)C#N,3.9364,80.27,-0.2695,0.0277,0.2972,0.181074,38.992,-420.416627,-420.405649,-420.404705,-420.453216,9
118004,CCCC(O)C(O)C#C,0.1215,81.72,-0.2524,0.0303,0.2827,0.178384,40.393,-424.187564,-424.17629,-424.175346,-424.224332,9
118005,CCCC(O)C(O)C#N,4.0235,76.56,-0.2786,0.0099,0.2885,0.168171,38.274,-440.293786,-440.282935,-440.281991,-440.330257,9
118006,CCCN(C)C(C)C#N,4.1343,87.86,-0.2321,0.0331,0.2652,0.203966,39.566,-384.473701,-384.462606,-384.461662,-384.5105,9
118007,CCOC(C)C(C)C#C,1.0496,89.24,-0.2491,0.0566,0.3057,0.201568,41.245,-388.262368,-388.250875,-388.24993,-388.299697,9
118008,CCOC(C)C(C)C#N,3.976,83.95,-0.2664,0.0378,0.3042,0.19134,39.172,-404.371363,-404.360219,-404.359275,-404.408493,9
118009,CCOC(C)C(N)C#N,3.1327,79.88,-0.2621,0.0339,0.296,0.180771,38.534,-420.414133,-420.403168,-420.402224,-420.451033,9
118010,CCOC(C)C(O)C#C,2.4278,80.92,-0.2562,0.0415,0.2977,0.178366,39.622,-424.185225,-424.174139,-424.173194,-424.222086,9
118011,CCOC(C)C(O)C#N,4.3558,76.1,-0.2743,0.0218,0.2961,0.168097,37.543,-440.292955,-440.282222,-440.281278,-440.329686,9
118012,COCC(C)C(C)C#C,1.4273,89.27,-0.2542,0.055,0.3091,0.201899,40.983,-388.251908,-388.240458,-388.239513,-388.288857,9
118013,COCC(C)C(C)C#N,4.698,83.92,-0.2656,0.036,0.3016,0.191662,38.912,-404.361114,-404.34998,-404.349036,-404.398028,9
118014,COCC(C)C(N)C#N,3.4811,80.63,-0.2567,0.026,0.2827,0.180924,38.41,-420.405518,-420.394523,-420.393579,-420.442216,9
118015,COCC(C)C(O)C#C,0.4403,82.03,-0.2522,0.0297,0.2819,0.178279,39.778,-424.176709,-424.165463,-424.164519,-424.213466,9
118016,COCC(C)C(O)C#N,3.7373,76.82,-0.265,0.0092,0.2742,0.168035,37.685,-440.283115,-440.272261,-440.271317,-440.319634,9
118017,COCC(N)C(N)C#N,4.7498,77.27,-0.2492,0.0309,0.2802,0.170178,37.911,-436.448965,-436.438096,-436.437151,-436.485476,9
118018,COCC(N)C(O)C#N,5.627,73.16,-0.254,0.0196,0.2736,0.157803,36.663,-456.330677,-456.320285,-456.31934,-456.366598,9
118019,COCC(O)C(C)C#C,0.7512,82.16,-0.2583,0.0444,0.3027,0.178745,39.426,-424.179712,-424.168695,-424.167751,-424.21624,9
118020,COCC(O)C(C)C#N,6.165,77.01,-0.2774,0.0398,0.3172,0.168532,37.326,-440.287785,-440.277116,-440.276172,-440.324073,9
118021,COCC(O)C(N)C#N,5.0024,73.66,-0.2694,0.0261,0.2955,0.157757,36.856,-456.33161,-456.321039,-456.320095,-456.367818,9
118022,COCC(O)C(O)C#C,1.7205,75.14,-0.2617,0.0288,0.2905,0.15511,38.223,-460.102358,-460.091524,-460.09058,-460.138686,9
118023,COCC(O)C(O)C#N,5.1873,69.97,-0.2796,0.0078,0.2873,0.144749,36.192,-476.208303,-476.197831,-476.196887,-476.244454,9
118024,NC(C#N)C(O)CCO,5.3846,72.36,-0.2508,0.0287,0.2795,0.158653,36.727,-456.343726,-456.333569,-456.332625,-456.379219,9
118025,NC(CCO)C(N)C#N,1.9761,76.32,-0.2481,0.0219,0.27,0.17057,38.375,-436.457236,-436.446353,-436.445409,-436.493873,9
118026,NC(CCO)C(O)C#N,6.0637,72.46,-0.2594,0.0293,0.2887,0.158921,36.314,-456.342604,-456.332578,-456.331634,-456.377979,9
118027,OCCC(O)C(O)C#C,1.2643,74.31,-0.2546,0.0287,0.2832,0.154982,39.108,-460.107319,-460.09626,-460.095316,-460.143941,9
118028,OCCC(O)C(O)C#N,3.7078,69.21,-0.2746,0.0081,0.2827,0.144754,36.979,-476.213322,-476.20269,-476.201746,-476.249659,9
118029,CC(C=O)C(O)CCO,3.1385,75.89,-0.2411,-0.0199,0.2212,0.17867,39.12,-461.362466,-461.351129,-461.350185,-461.400374,9
118030,CC(C=O)N(C)CCO,2.3677,79.62,-0.2343,-0.0301,0.2041,0.191262,38.648,-441.472221,-441.461349,-441.460405,-441.508869,9
118031,CC(CCO)C(C)C=O,3.9899,83.09,-0.2444,-0.0179,0.2265,0.202084,40.354,-425.435048,-425.423482,-425.422537,-425.47306,9
118032,CC(CCO)C(O)C=O,2.9363,76.06,-0.267,-0.038,0.229,0.179066,38.4,-461.366413,-461.355501,-461.354557,-461.403108,9
118033,CC(CCO)N(C)C=O,2.6621,80.11,-0.2409,0.031,0.2718,0.192002,38.936,-441.506495,-441.495346,-441.494402,-441.543642,9
118034,CCCC(C)C(C)C=O,2.8149,90.51,-0.2434,-0.0169,0.2265,0.225523,41.644,-389.515278,-389.503493,-389.502549,-389.553431,9
118035,CCCC(C)C(O)C=O,2.2751,83.77,-0.2684,-0.0379,0.2305,0.202627,39.682,-425.44499,-425.43387,-425.432925,-425.482141,9
118036,CCCC(C)N(C)C=O,3.8652,87.32,-0.2381,0.0341,0.2722,0.215331,40.243,-405.586879,-405.575481,-405.574537,-405.624315,9
118037,CCCC(O)C(C)C=O,3.038,83.4,-0.2441,-0.015,0.229,0.202042,40.392,-425.444348,-425.432872,-425.431928,-425.481898,9
118038,CCCC(O)C(O)C=O,2.3282,76.62,-0.2607,-0.0363,0.2244,0.179036,38.425,-461.374064,-461.363274,-461.362329,-461.410584,9
118039,CCOC(C)C(C)C=O,3.1033,84.14,-0.2478,-0.0213,0.2265,0.201313,40.152,-425.438981,-425.427416,-425.426472,-425.477043,9
118040,CCOC(C)C(O)C=O,3.1078,76.54,-0.2574,-0.0289,0.2285,0.178308,38.219,-461.367935,-461.357018,-461.356074,-461.404855,9
118041,COCC(C)C(C)C=O,3.1247,83.98,-0.2462,-0.0192,0.227,0.201683,39.909,-425.429879,-425.418321,-425.417377,-425.467776,9
118042,COCC(C)C(O)C=O,1.9781,77.13,-0.2556,-0.0398,0.2158,0.178889,37.884,-461.35974,-461.348909,-461.347965,-461.396458,9
118043,COCC(C)N(C)C=O,4.4682,81.35,-0.2349,0.0354,0.2703,0.191898,38.321,-441.499634,-441.488562,-441.487618,-441.536629,9
118044,COCC(O)C(C)C=O,4.2348,76.66,-0.2421,-0.0157,0.2263,0.17886,38.135,-461.360085,-461.349107,-461.348163,-461.397028,9
118045,COCC(O)C(O)C=O,2.7794,69.9,-0.2678,-0.0354,0.2324,0.155816,36.275,-497.289494,-497.279116,-497.278171,-497.325604,9
118046,OCCC(O)C(O)C=O,3.8436,69.18,-0.2596,-0.029,0.2305,0.156603,36.275,-497.300669,-497.290613,-497.289669,-497.336228,9
118047,CC(CCO)C(O)CO,3.4948,78.34,-0.2543,0.0579,0.3122,0.203363,40.873,-462.549792,-462.538371,-462.537427,-462.587071,9
118048,CC(CO)C(C)CCO,2.2105,85.84,-0.2611,0.0787,0.3399,0.22635,42.645,-426.618801,-426.606875,-426.605931,-426.656981,9
118049,CC(CO)C(O)CCO,1.2716,78.53,-0.2574,0.0694,0.3268,0.20269,41.546,-462.550071,-462.538341,-462.537397,-462.587455,9
118050,CCC(C)C(C)CCO,1.3518,93.06,-0.261,0.0814,0.3425,0.249932,43.892,-390.696101,-390.684009,-390.683064,-390.733947,9
118051,CCC(C)C(C)COC,0.9392,93.9,-0.25,0.0851,0.335,0.249332,43.5,-390.691542,-390.679316,-390.678372,-390.730167,9
118052,CCC(C)C(O)CCO,0.3522,85.98,-0.2572,0.0722,0.3294,0.226133,42.79,-426.627837,-426.615908,-426.614964,-426.665511,9
118053,CCC(C)C(O)COC,1.8074,86.47,-0.2551,0.0703,0.3254,0.225548,42.411,-426.618567,-426.606576,-426.605632,-426.656515,9
118054,CCC(O)C(C)CCO,2.6995,86.1,-0.2605,0.0718,0.3323,0.226102,42.789,-426.627086,-426.615153,-426.614209,-426.664807,9
118055,CCC(O)C(C)COC,0.4389,86.79,-0.2481,0.0727,0.3208,0.225793,42.29,-426.622708,-426.610826,-426.609882,-426.660228,9
118056,CCC(O)C(O)CCO,1.3644,78.9,-0.251,0.0663,0.3174,0.202394,41.662,-462.556036,-462.544329,-462.543384,-462.593394,9
118057,CCC(O)C(O)COC,1.5424,79.78,-0.2598,0.0696,0.3294,0.202562,40.753,-462.552021,-462.540525,-462.539581,-462.589145,9
118058,CCCC(C)C(C)CC,0.0571,100.34,-0.2901,0.0848,0.3749,0.273215,45.21,-354.776036,-354.763681,-354.762737,-354.814253,9
118059,CCCC(C)C(C)CO,1.3582,93.12,-0.2617,0.0792,0.3409,0.249713,44.013,-390.698556,-390.686354,-390.68541,-390.73685,9
118060,CCCC(C)C(C)OC,0.9662,93.73,-0.2472,0.0857,0.3329,0.249096,43.69,-390.696836,-390.68465,-390.683706,-390.734819,9
118061,CCCC(C)C(O)CC,1.4062,93.35,-0.2601,0.0735,0.3335,0.249551,44.049,-390.707454,-390.69533,-390.694385,-390.745252,9
118062,CCCC(C)C(O)CO,2.4367,85.76,-0.2548,0.0633,0.3181,0.226902,42.043,-426.631315,-426.619795,-426.618851,-426.668446,9
118063,CCCC(O)C(C)CC,1.2794,93.32,-0.2594,0.0737,0.3331,0.249494,44.083,-390.707546,-390.695383,-390.694439,-390.745437,9
118064,CCCC(O)C(C)CO,0.1881,86.03,-0.2567,0.0733,0.33,0.22608,42.828,-426.629968,-426.618032,-426.617087,-426.667599,9
118065,CCCC(O)C(C)OC,2.2333,86.39,-0.2513,0.0772,0.3285,0.225906,42.142,-426.628496,-426.616678,-426.615734,-426.666098,9
118066,CCCC(O)C(O)CC,0.0657,86.17,-0.2485,0.068,0.3166,0.225822,42.934,-426.636155,-426.624241,-426.623297,-426.673622,9
118067,CCCC(O)C(O)CO,2.2083,78.94,-0.2605,0.0604,0.3209,0.203146,40.929,-462.559786,-462.548449,-462.547505,-462.596727,9
118068,CCOC(C)C(C)CC,0.9381,93.89,-0.2454,0.0851,0.3305,0.248889,43.797,-390.702235,-390.690054,-390.68911,-390.740391,9
118069,CCOC(C)C(C)CO,2.1767,86.74,-0.247,0.0769,0.324,0.225315,42.605,-426.623655,-426.611627,-426.610683,-426.661721,9
118070,CCOC(C)C(C)OC,0.1154,87.23,-0.247,0.09,0.3371,0.224704,42.317,-426.620824,-426.608679,-426.607735,-426.659502,9
118071,CCOC(C)C(O)CC,2.3234,86.42,-0.25,0.0785,0.3286,0.225795,42.225,-426.633887,-426.622105,-426.621161,-426.671533,9
118072,CCOC(C)C(O)CO,3.453,78.97,-0.2447,0.0727,0.3174,0.203023,40.309,-462.557414,-462.546141,-462.545197,-462.594693,9
118073,COC(C)C(C)CCO,0.6237,86.46,-0.2485,0.0796,0.3281,0.225707,42.415,-426.617021,-426.605065,-426.604121,-426.654755,9
118074,COC(C)C(O)CCO,1.2401,79.09,-0.2512,0.0754,0.3266,0.202463,40.903,-462.548674,-462.537039,-462.536095,-462.586197,9
118075,COCC(C)C(C)CO,0.3813,86.71,-0.2505,0.078,0.3285,0.225978,42.251,-426.61419,-426.602215,-426.601271,-426.652173,9
118076,COCC(C)C(C)OC,1.9448,87.3,-0.2492,0.083,0.3322,0.22513,41.988,-426.611227,-426.599201,-426.598257,-426.64923,9
118077,COCC(C)C(O)CO,2.157,79.3,-0.2547,0.0621,0.3167,0.203088,40.302,-462.546313,-462.535033,-462.534089,-462.583142,9
118078,COCC(O)C(C)CO,2.8663,79.45,-0.2549,0.0776,0.3324,0.202938,40.613,-462.546372,-462.534948,-462.534004,-462.583371,9
118079,COCC(O)C(C)OC,2.1354,79.33,-0.2498,0.0809,0.3307,0.202165,40.409,-462.541653,-462.530036,-462.529092,-462.579329,9
118080,COCC(O)C(O)CO,0.3669,72.55,-0.2592,0.0625,0.3216,0.179681,39.066,-498.475091,-498.464026,-498.463082,-498.511739,9
118081,OCCC(O)C(O)CO,2.1315,71.75,-0.2569,0.0592,0.3161,0.179504,39.92,-498.479392,-498.468127,-498.467183,-498.516323,9
118082,CC(CCO)C1(C)CC1,1.4168,88.98,-0.2605,0.0805,0.341,0.227102,41.061,-389.477053,-389.466008,-389.465064,-389.513619,9
118083,CC(CCO)C1(C)CO1,2.6076,81.83,-0.2585,0.0786,0.3371,0.202762,39.646,-425.407235,-425.396241,-425.395297,-425.443781,9
118084,CC(CCO)C1(O)CC1,0.6405,81.69,-0.2582,0.0703,0.3285,0.203407,39.992,-425.403977,-425.393191,-425.392247,-425.440441,9
118085,CC1(CC1)C(O)CCO,0.239,82.0,-0.257,0.0693,0.3263,0.20331,40.045,-425.408146,-425.397201,-425.396257,-425.444453,9
118086,CC1(CN1)C(O)CCO,1.7111,78.7,-0.2468,0.0712,0.318,0.192944,38.284,-441.455347,-441.445017,-441.444073,-441.490892,9
118087,CC1(CO1)C(O)CCO,1.4617,74.89,-0.2591,0.0804,0.3395,0.17997,37.762,-461.337581,-461.327257,-461.326312,-461.373211,9
118088,CCCC(C)C1(C)CC1,0.099,96.2,-0.261,0.0835,0.3446,0.250363,42.439,-353.560529,-353.549197,-353.548253,-353.597092,9
118089,CCCC(C)C1(C)CO1,1.6945,89.14,-0.257,0.0849,0.3419,0.226567,40.691,-389.484934,-389.473893,-389.472948,-389.5216,9
118090,CCCC(C)C1(O)CC1,1.2451,89.29,-0.2349,0.0674,0.3024,0.225715,41.854,-389.484806,-389.473298,-389.472354,-389.522013,9
118091,CCCC(O)C1(C)CC1,1.4199,89.24,-0.2574,0.0707,0.3281,0.226691,41.328,-389.487965,-389.476803,-389.475859,-389.524398,9
118092,CCCC(O)C1(C)CN1,1.8495,85.7,-0.2361,0.0569,0.293,0.215663,40.324,-405.529884,-405.518901,-405.517957,-405.566215,9
118093,CCCC(O)C1(C)CO1,1.6919,82.19,-0.26,0.0852,0.3452,0.203345,39.053,-425.417495,-425.406942,-425.405997,-425.45333,9
118094,CCCC(O)C1(O)CC1,2.0873,82.31,-0.2536,0.063,0.3167,0.203547,39.631,-425.415818,-425.40524,-425.404296,-425.451524,9
118095,CCOC(C)C1(C)CC1,1.0921,89.99,-0.2459,0.0853,0.3312,0.226423,40.805,-389.483203,-389.47219,-389.471246,-389.519512,9
118096,CCOC(C)C1(C)CN1,2.145,86.38,-0.24,0.0726,0.3127,0.21489,40.075,-405.524684,-405.513648,-405.512704,-405.561311,9
118097,CCOC(C)C1(C)CO1,1.6387,82.6,-0.2518,0.0836,0.3354,0.202191,39.352,-425.408953,-425.398023,-425.397079,-425.445519,9
118098,CCOC(C)C1(O)CC1,1.5485,82.66,-0.2475,0.0739,0.3213,0.202544,39.798,-425.408408,-425.397603,-425.396659,-425.444617,9
118099,COCC(C)C1(C)CC1,0.9957,89.79,-0.2501,0.0857,0.3358,0.226793,40.574,-389.475085,-389.464063,-389.463119,-389.511268,9
118100,COCC(C)C1(C)CO1,1.169,82.35,-0.25,0.0855,0.3355,0.202409,39.132,-425.400808,-425.38984,-425.388896,-425.437526,9
118101,COCC(C)C1(O)CC1,0.3991,82.75,-0.2478,0.0723,0.3201,0.202783,39.573,-425.402162,-425.391336,-425.390392,-425.438188,9
118102,COCC(O)C1(C)CC1,1.8021,82.33,-0.2557,0.0678,0.3236,0.202977,39.506,-425.399099,-425.388218,-425.387273,-425.435469,9
118103,COCC(O)C1(C)CN1,2.6385,79.0,-0.2339,0.065,0.2989,0.192301,38.388,-441.442472,-441.431926,-441.430982,-441.478252,9
118104,COCC(O)C1(C)CO1,1.2983,75.31,-0.2593,0.0794,0.3387,0.179788,37.148,-461.329523,-461.319285,-461.318341,-461.365099,9
118105,COCC(O)C1(O)CC1,0.8101,75.3,-0.253,0.0616,0.3146,0.179596,38.058,-461.32618,-461.315668,-461.314723,-461.362096,9
118106,OCCC(O)C1(O)CC1,1.0191,75.05,-0.2553,0.0622,0.3176,0.180184,38.343,-461.336099,-461.325742,-461.324798,-461.371643,9
118107,CC(CCO)C1CC1C,1.2246,89.59,-0.261,0.0808,0.3417,0.227208,40.859,-389.479736,-389.468559,-389.467615,-389.516493,9
118108,CC(CCO)C1CC1O,2.9806,82.25,-0.2505,0.0741,0.3246,0.203799,39.527,-425.404002,-425.393182,-425.392238,-425.440426,9
118109,CC(CCO)C1CN1C,2.5274,86.4,-0.2203,0.0781,0.2984,0.215394,39.879,-405.510819,-405.4998,-405.498856,-405.547478,9
118110,CC(CCO)C1OC1C,1.7636,82.49,-0.2568,0.077,0.3337,0.203037,39.324,-425.408033,-425.396994,-425.396049,-425.445087,9
118111,CC(CCO)N1CC1C,1.4983,86.38,-0.2243,0.081,0.3054,0.215447,39.965,-405.515973,-405.50511,-405.504166,-405.552028,9
118112,CC1CC1C(O)CCO,0.342,82.69,-0.2555,0.0731,0.3286,0.20351,39.783,-425.407314,-425.396237,-425.395293,-425.444128,9
118113,CC1NC1C(O)CCO,1.4137,79.42,-0.2447,0.0696,0.3143,0.192259,38.875,-441.450115,-441.439206,-441.438261,-441.486982,9
118114,CC1OC1C(O)CCO,1.7007,75.72,-0.2571,0.0655,0.3226,0.179397,38.146,-461.332959,-461.322147,-461.321203,-461.369813,9
118115,CCCC(C)C1CC1C,0.1114,97.0,-0.2609,0.0863,0.3472,0.250477,42.192,-353.559971,-353.548527,-353.547583,-353.596998,9
118116,CCCC(C)C1CC1O,1.3676,89.88,-0.2525,0.0794,0.3319,0.226937,40.901,-389.483288,-389.472159,-389.471214,-389.520046,9
118117,CCCC(C)C1CN1C,1.2961,93.74,-0.2191,0.0828,0.3019,0.238723,41.194,-369.591204,-369.579923,-369.578979,-369.628065,9
118118,CCCC(C)C1OC1C,1.7217,90.04,-0.256,0.0846,0.3406,0.226429,40.616,-389.488348,-389.477083,-389.476139,-389.525472,9
118119,CCCC(O)C1CC1C,1.3539,90.04,-0.2545,0.0756,0.3301,0.226916,41.046,-389.487201,-389.475918,-389.474974,-389.524126,9
118120,CCCC(O)C1CC1O,2.6615,82.61,-0.2522,0.0611,0.3133,0.204218,38.909,-425.41303,-425.402572,-425.401628,-425.448895,9
118121,CCCC(O)C1CN1C,1.289,86.87,-0.2244,0.0709,0.2953,0.215184,39.997,-405.518495,-405.507432,-405.506488,-405.555116,9
118122,CCCC(O)C1NC1C,2.1717,86.76,-0.2426,0.0715,0.3141,0.215654,40.15,-405.530082,-405.51896,-405.518016,-405.567079,9
118123,CCCC(O)C1OC1C,1.0476,83.04,-0.2561,0.068,0.324,0.202807,39.428,-425.413261,-425.402234,-425.40129,-425.450225,9
118124,CCOC(C)C1CC1C,1.0751,90.25,-0.2435,0.0816,0.3251,0.226663,40.517,-389.480654,-389.469536,-389.468592,-389.517464,9
118125,CCOC(C)C1CC1O,2.7681,82.83,-0.2213,0.0741,0.2955,0.203649,38.738,-425.406254,-425.395739,-425.394795,-425.442384,9
118126,CCOC(C)C1CN1C,1.984,86.95,-0.2141,0.0774,0.2914,0.214749,39.615,-405.511931,-405.500894,-405.49995,-405.548871,9
118127,CCOC(C)C1NC1C,1.2901,86.69,-0.2432,0.0731,0.3162,0.2152,39.767,-405.519947,-405.508819,-405.507875,-405.557107,9
118128,CCOC(C)C1OC1C,1.8387,82.79,-0.2506,0.0793,0.3299,0.202532,38.952,-425.403762,-425.392824,-425.39188,-425.440598,9
118129,CN1CC1C(O)CCO,1.0795,79.56,-0.2262,0.0688,0.295,0.191747,38.741,-441.438516,-441.42765,-441.426706,-441.475047,9
118130,COCC(C)C1CC1C,0.9284,90.58,-0.2495,0.0873,0.3368,0.226805,40.367,-389.475002,-389.46384,-389.462896,-389.511712,9
118131,COCC(C)C1CC1O,2.0794,83.48,-0.2476,0.0788,0.3264,0.203235,39.074,-425.39799,-425.387146,-425.386201,-425.434421,9
118132,COCC(C)C1CN1C,1.3677,87.37,-0.2224,0.0847,0.307,0.215049,39.358,-405.505826,-405.494836,-405.493892,-405.542365,9
118133,COCC(C)C1OC1C,1.0355,83.58,-0.2528,0.0879,0.3407,0.202648,38.832,-425.402919,-425.391906,-425.390962,-425.439856,9
118134,COCC(C)N1CC1C,2.0178,86.74,-0.2205,0.081,0.3014,0.21511,39.399,-405.508254,-405.497399,-405.496455,-405.544297,9
118135,COCC(O)C1CC1C,1.6202,83.14,-0.2528,0.072,0.3247,0.202973,39.364,-425.39834,-425.387212,-425.386267,-425.435426,9
118136,COCC(O)C1CC1O,1.4999,74.59,-0.2273,0.0646,0.2919,0.180996,36.971,-461.319433,-461.309342,-461.308398,-461.35518,9
118137,COCC(O)C1CN1C,1.8067,80.02,-0.224,0.0673,0.2913,0.191352,38.25,-441.429784,-441.418939,-441.417995,-441.46646,9
118138,COCC(O)C1NC1C,1.7846,80.38,-0.2451,0.0759,0.321,0.192469,37.902,-441.44576,-441.43511,-441.434166,-441.482431,9
118139,COCC(O)C1OC1C,1.1576,76.7,-0.262,0.0725,0.3345,0.179566,37.212,-461.328687,-461.318126,-461.317182,-461.365282,9
118140,OCCC(O)C1CC1O,1.5257,75.18,-0.2522,0.0722,0.3245,0.18035,38.252,-461.326544,-461.316013,-461.315069,-461.3627,9
118141,CC(CCO)C1CCC1,1.3068,89.63,-0.261,0.0808,0.3418,0.228289,39.191,-389.481246,-389.47058,-389.469636,-389.517509,9
118142,CC(CCO)C1CCO1,2.6122,82.48,-0.2414,0.0814,0.3228,0.204478,37.501,-425.405122,-425.394595,-425.393651,-425.441622,9
118143,CC(CCO)C1COC1,2.6481,81.84,-0.242,0.0708,0.3128,0.204552,37.349,-425.399199,-425.388694,-425.38775,-425.435712,9
118144,CCCC(C)C1CCC1,0.0252,96.88,-0.2789,0.0867,0.3656,0.251713,40.449,-353.561257,-353.550391,-353.549447,-353.597643,9
118145,CCCC(C)C1CCO1,1.5347,89.57,-0.2402,0.0815,0.3217,0.227949,38.677,-389.483537,-389.472805,-389.471861,-389.52047,9
118146,CCCC(C)C1COC1,1.9998,89.05,-0.2412,0.0735,0.3146,0.227998,38.606,-389.479339,-389.468639,-389.467695,-389.515949,9
118147,CCCC(O)C1CCC1,1.3804,89.84,-0.2546,0.0719,0.3265,0.228029,39.319,-389.488418,-389.477719,-389.476775,-389.524816,9
118148,CCCC(O)C1CCO1,1.5529,82.61,-0.2519,0.0723,0.3242,0.204978,36.952,-425.415431,-425.405278,-425.404333,-425.451316,9
118149,CCCC(O)C1COC1,2.5146,82.1,-0.2437,0.063,0.3068,0.204326,37.405,-425.406289,-425.395782,-425.394837,-425.44305,9
118150,CCOC(C)C1CCC1,1.0521,90.09,-0.2469,0.0838,0.3307,0.227646,38.894,-389.483962,-389.473304,-389.47236,-389.52053,9
118151,CCOC(C)C1CCO1,1.455,82.97,-0.2407,0.0821,0.3228,0.203713,37.29,-425.406443,-425.395874,-425.39493,-425.443393,9
118152,CCOC(C)C1COC1,2.911,82.4,-0.2353,0.0737,0.3091,0.204003,37.015,-425.401261,-425.390822,-425.389877,-425.43789400000003,9
118153,CN(CCO)C1COC1,1.5724,78.72,-0.2268,0.0654,0.2922,0.193844,35.695,-441.432333,-441.422418,-441.421474,-441.468509,9
118154,COCC(C)C1CCC1,0.9855,90.44,-0.2501,0.0867,0.3368,0.227928,38.666,-389.47599,-389.465367,-389.464423,-389.512195,9
118155,COCC(C)C1CCO1,1.0704,82.99,-0.244,0.0839,0.3279,0.204227,36.889,-425.398385,-425.387935,-425.386991,-425.434882,9
118156,COCC(C)C1COC1,2.1433,82.66,-0.2435,0.0736,0.3171,0.204074,36.884,-425.393864,-425.383354,-425.38241,-425.430439,9
118157,COCC(O)C1CCC1,1.7793,82.96,-0.2559,0.0673,0.3232,0.204339,37.532,-425.399726,-425.389295,-425.388351,-425.435922,9
118158,COCC(O)C1CCO1,1.0252,75.64,-0.2505,0.0706,0.3211,0.181313,35.175,-461.328055,-461.31814,-461.317196,-461.363853,9
118159,COCC(O)C1COC1,3.2692,75.75,-0.2431,0.0749,0.318,0.181014,35.272,-461.321444,-461.311336,-461.310392,-461.357888,9
118160,OCCC(O)C1CCC1,0.1954,82.53,-0.2555,0.0699,0.3254,0.204656,38.04,-425.408568,-425.398089,-425.397144,-425.444803,9
118161,OCCC(O)C1CCO1,1.5584,75.28,-0.2537,0.0709,0.3246,0.181562,35.699,-461.335394,-461.325452,-461.324508,-461.371081,9
118162,OCCC(O)C1COC1,2.1345,74.85,-0.2449,0.0613,0.3062,0.180936,36.127,-461.326314,-461.316022,-461.315078,-461.362924,9
118163,CCCC(C)N=COC,2.7684,91.79,-0.2469,0.0237,0.2706,0.214108,40.649,-405.555827,-405.544064,-405.54312,-405.594243,9
118164,COC=NC(C)CCO,4.1723,84.23,-0.2407,0.0203,0.2611,0.191034,39.358,-441.472061,-441.460559,-441.459615,-441.510352,9
118165,COCC(C)N=COC,2.4452,85.11,-0.2462,0.0231,0.2693,0.190542,38.861,-441.465427,-441.453914,-441.45297,-441.503743,9
118166,CC#CCC(C)CCO,1.4814,91.89,-0.2411,0.0584,0.2994,0.202602,40.93,-388.270691,-388.258762,-388.257818,-388.309807,9
118167,CC#CCC(O)CCO,0.281,84.77,-0.2407,0.0523,0.293,0.178752,39.852,-424.19648,-424.184692,-424.183748,-424.235839,9
118168,CCCC(C)CC#CC,0.1907,99.38,-0.2397,0.0617,0.3014,0.226033,42.19,-352.350793,-352.338657,-352.337713,-352.390031,9
118169,CCCC(O)CC#CC,1.1587,92.31,-0.2386,0.0552,0.2938,0.202139,41.126,-388.276401,-388.264402,-388.263458,-388.31587,9
118170,CCOC(C)CC#CC,1.0118,91.53,-0.2367,0.0638,0.3004,0.20177,40.767,-388.271531,-388.259598,-388.258654,-388.310844,9
118171,COCC(C)CC#CC,0.8179,92.7,-0.241,0.0607,0.3017,0.202141,40.446,-388.265046,-388.253122,-388.252178,-388.30443,9
118172,COCC(O)CC#CC,0.6518,85.66,-0.2474,0.0529,0.3004,0.178851,39.021,-424.19234,-424.180796,-424.179852,-424.231075,9
118173,CC(=O)CC(O)CCO,2.9666,76.24,-0.2396,-0.0099,0.2296,0.17868,39.09,-461.376285,-461.365033,-461.364089,-461.414125,9
118174,CC(CC[NH3+])CC([O-])=O,6.8469,79.0,-0.2359,0.0386,0.2744,0.194647,36.951,-441.526711,-441.516657,-441.515713,-441.56271,9
118175,CC(CCO)CC(C)=O,1.3495,83.03,-0.2432,-0.0094,0.2338,0.201824,40.525,-425.450685,-425.439017,-425.438073,-425.488978,9
118176,CC(CCO)CC(N)=O,2.2189,79.43,-0.245,0.0332,0.2782,0.19167,40.179,-441.522136,-441.510591,-441.509647,-441.560433,9
118177,CC(CCO)NC(C)=O,2.5644,80.09,-0.2421,0.0351,0.2772,0.191498,39.892,-441.523229,-441.511651,-441.510707,-441.561962,9
118178,CC(CCO)NC(N)=O,3.089,76.37,-0.2428,0.057,0.2998,0.181379,39.178,-457.584603,-457.573597,-457.572653,-457.621945,9
118179,CC(CCO)OC(C)=N,2.0569,80.51,-0.2549,0.0329,0.2878,0.191477,39.393,-441.499784,-441.488578,-441.487634,-441.53697,9
118180,CC(CCO)OC(C)=O,1.6104,76.12,-0.2656,0.0171,0.2827,0.178907,38.55,-461.405212,-461.393954,-461.39301,-461.443174,9
118181,CC(CCO)OC(N)=O,2.2247,72.33,-0.2631,0.0568,0.3199,0.1689,38.047,-477.469546,-477.458768,-477.457823,-477.506289,9
118182,CCCC(C)CC(C)=O,2.4159,90.37,-0.2415,-0.008,0.2335,0.225187,41.806,-389.530722,-389.518835,-389.51789,-389.569225,9
118183,CCCC(C)CC(N)=O,3.2864,86.78,-0.2432,0.0351,0.2782,0.21492,41.509,-405.602238,-405.590351,-405.589406,-405.641235,9
118184,CCCC(C)NC(C)=O,3.3524,87.65,-0.2386,0.0387,0.2772,0.214913,41.127,-405.603008,-405.591258,-405.590314,-405.641705,9
118185,CCCC(C)NC(N)=O,3.339,83.69,-0.2411,0.0592,0.3003,0.204776,40.443,-421.66459,-421.653373,-421.652429,-421.702122,9
118186,CCCC(C)OC(C)=O,1.8655,83.4,-0.2645,0.0199,0.2844,0.202467,39.767,-425.485463,-425.474047,-425.473103,-425.523339,9
118187,CCCC(C)OC(N)=O,2.3296,79.61,-0.2638,0.0595,0.3233,0.192279,39.332,-441.549783,-441.538776,-441.537832,-441.586753,9
118188,CCCC([NH3+])CC([O-])=O,6.6221,79.72,-0.2445,0.0327,0.2772,0.193833,37.517,-441.533752,-441.523393,-441.522448,-441.569894,9
118189,CCCC(O)CC(C)=O,3.5073,83.73,-0.2374,-0.0079,0.2295,0.202065,40.376,-425.456414,-425.444943,-425.443999,-425.494436,9
118190,CCCC(O)CC(N)=O,3.7025,79.85,-0.2347,0.0367,0.2714,0.192614,39.305,-441.531616,-441.520722,-441.519778,-441.56857,9
118191,CCC[NH+](C)CC([O-])=O,5.2828,79.99,-0.2429,0.0209,0.2639,0.192647,37.598,-441.515279,-441.504652,-441.503708,-441.55207,9
118192,CC[NH2+]C(C)CC([O-])=O,6.4126,79.95,-0.2444,0.0331,0.2774,0.193224,37.479,-441.529545,-441.519148,-441.518204,-441.56568,9
118193,CCOC(C)CC(C)=O,2.2717,83.31,-0.237,-0.0054,0.2316,0.201445,40.166,-425.452756,-425.441174,-425.44023,-425.49135,9
118194,CCOC(C)CC(N)=O,4.2599,80.16,-0.2335,0.0399,0.2734,0.191946,39.278,-441.526276,-441.515231,-441.514287,-441.563756,9
118195,C[NH+](CCN)CC([O-])=O,5.8356,76.27,-0.2424,0.0205,0.2629,0.182026,37.075,-457.555317,-457.544798,-457.543853,-457.59211,9
118196,CC(=O)CN(C)CCO,4.131,80.19,-0.2267,-0.017,0.2097,0.191008,38.631,-441.483623,-441.472594,-441.47165,-441.521402,9
118197,CN(CCO)CC(=O)N,2.7736,76.11,-0.2302,0.0236,0.2538,0.182327,37.269,-457.555694,-457.545461,-457.544516,-457.591478,9
118198,C[NH+](CCO)CC([O-])=O,4.6062,72.05,-0.2489,0.0098,0.2587,0.170058,35.609,-477.438031,-477.428246,-477.427302,-477.472998,9
118199,C[NH2+]CC(C)CC([O-])=O,6.5127,79.99,-0.2364,0.036,0.2724,0.193853,37.059,-441.523392,-441.513111,-441.512167,-441.55925,9
118200,C[NH2+]CC(O)CC([O-])=O,7.1359,72.19,-0.2476,0.0266,0.2741,0.170868,35.422,-477.449192,-477.439344,-477.4384,-477.484866,9
118201,COCC(C)CC(C)=O,3.3781,84.01,-0.2445,-0.01,0.2345,0.201493,39.978,-425.445083,-425.433485,-425.432541,-425.483154,9
118202,COCC(C)CC(N)=O,4.1282,80.37,-0.2456,0.0334,0.2789,0.191178,39.687,-441.516511,-441.504874,-441.50393,-441.555226,9
118203,COCC(C)NC(C)=O,3.799,81.38,-0.2361,0.0411,0.2772,0.191363,39.125,-441.518613,-441.507155,-441.50621,-441.557392,9
118204,COCC(C)NC(N)=O,3.878,77.2,-0.239,0.0633,0.3023,0.18125,38.52,-457.580039,-457.56918,-457.568236,-457.616723,9
118205,COCC(C)OC(C)=N,1.2789,81.57,-0.251,0.0362,0.2873,0.191079,38.767,-441.490798,-441.479639,-441.478695,-441.528018,9
118206,COCC(C)OC(C)=O,2.2364,77.12,-0.2595,0.0204,0.28,0.178644,37.888,-461.396267,-461.385112,-461.384168,-461.434011,9
118207,COCC(C)OC(N)=O,2.2628,73.31,-0.2577,0.0601,0.3179,0.168513,37.431,-477.460738,-477.450012,-477.449067,-477.497482,9
118208,COCC([NH3+])CC([O-])=O,6.7863,73.23,-0.2479,0.0307,0.2786,0.17019,35.66,-477.448583,-477.438523,-477.437578,-477.484345,9
118209,COCC(O)CC(C)=O,3.7846,77.22,-0.2371,-0.0055,0.2315,0.178799,38.248,-461.372549,-461.361484,-461.36054,-461.410004,9
118210,COCC(O)CC(N)=O,4.5266,73.52,-0.2341,0.0428,0.2768,0.169092,37.426,-477.447687,-477.43709,-477.436146,-477.484467,9
118211,NC(=O)CC(O)CCO,2.1337,72.38,-0.2377,0.033,0.2707,0.169371,37.971,-477.451396,-477.440791,-477.439847,-477.488038,9
118212,[NH3+]C(CCO)CC([O-])=O,6.8421,72.48,-0.2463,0.0303,0.2766,0.170357,36.268,-477.452706,-477.442548,-477.441604,-477.488727,9
118213,[NH3+]CCC(O)CC([O-])=O,8.3224,72.62,-0.2434,0.0357,0.2791,0.171405,35.233,-477.462344,-477.452778,-477.451834,-477.497386,9
118214,CC(C)CC(C)CCO,1.3969,93.14,-0.261,0.0773,0.3383,0.249376,44.033,-390.701071,-390.688808,-390.687864,-390.739603,9
118215,CC(C)CC(O)CCO,0.269,86.16,-0.2581,0.0687,0.3268,0.225915,42.757,-426.630398,-426.618471,-426.617527,-426.668351,9
118216,CC(C)OC(C)CCO,1.7648,86.18,-0.2433,0.0758,0.3191,0.225184,42.725,-426.629014,-426.617053,-426.616109,-426.667152,9
118217,CC(O)CC(C)CCO,1.676,86.09,-0.2599,0.0726,0.3325,0.22593,42.813,-426.62833,-426.616363,-426.615419,-426.666606,9
118218,CC(O)CC(O)CCO,3.9321,79.46,-0.2467,0.0549,0.3016,0.203199,40.872,-462.561654,-462.550375,-462.549431,-462.5986,9
118219,CCCC(C)CC(C)C,0.0981,100.47,-0.2907,0.0797,0.3704,0.272782,45.289,-354.781176,-354.768717,-354.767773,-354.8198,9
118220,CCCC(C)CC(C)O,1.3672,93.73,-0.2615,0.0715,0.333,0.249275,44.093,-390.708128,-390.695881,-390.694937,-390.746989,9
118221,CCCC(C)OC(C)C,1.0087,93.71,-0.2423,0.0809,0.3232,0.248389,44.038,-390.708728,-390.696495,-390.69555,-390.747185,9
118222,CCCC(O)CC(C)C,1.2401,93.52,-0.2603,0.0705,0.3308,0.249269,44.047,-390.710302,-390.698155,-390.697211,-390.748403,9
118223,CCCC(O)CC(C)O,2.6835,86.48,-0.2567,0.0658,0.3226,0.225762,42.824,-426.636731,-426.624903,-426.623959,-426.674298,9
118224,CCOC(C)CC(C)C,0.9323,93.77,-0.2464,0.0797,0.3261,0.248681,43.805,-390.705293,-390.693066,-390.692122,-390.744007,9
118225,CCOC(C)CC(C)O,1.1349,86.01,-0.2406,0.0768,0.3173,0.225244,42.578,-426.622783,-426.610924,-426.60998,-426.66142,9
118226,COCC(C)CC(C)C,0.8909,93.99,-0.2504,0.0805,0.3308,0.249135,43.463,-390.696302,-390.684166,-390.683222,-390.734247,9
118227,COCC(C)CC(C)O,2.3004,86.98,-0.2508,0.0706,0.3214,0.225509,42.297,-426.623314,-426.611381,-426.610436,-426.661404,9
118228,COCC(C)OC(C)C,0.9567,87.42,-0.2394,0.0879,0.3272,0.224692,42.226,-426.620501,-426.608512,-426.607568,-426.658685,9
118229,COCC(O)CC(C)C,1.7225,86.64,-0.2566,0.0708,0.3274,0.225662,42.237,-426.622195,-426.610311,-426.609366,-426.660157,9
118230,COCC(O)CC(C)O,0.923,80.3,-0.2506,0.0775,0.3281,0.202505,40.769,-462.552726,-462.541248,-462.540304,-462.589984,9
118231,CC(CCO)CC1CC1,1.3991,89.89,-0.261,0.0806,0.3416,0.227643,40.161,-389.477422,-389.466372,-389.465428,-389.514627,9
118232,CC(CCO)CC1CO1,1.1376,82.98,-0.2631,0.0781,0.3412,0.203612,38.434,-425.40097,-425.390167,-425.389223,-425.4379,9
118233,CC(CCO)CN1CC1,0.9925,87.16,-0.2311,0.0805,0.3116,0.215918,39.067,-405.51269,-405.50186,-405.500916,-405.549363,9
118234,CC(CCO)OC1CC1,1.7399,83.06,-0.2377,0.0806,0.3183,0.203179,38.905,-425.40026,-425.389495,-425.38855,-425.437113,9
118235,CCCC(C)CC1CC1,0.1504,97.23,-0.2683,0.0892,0.3575,0.250856,41.5,-353.557382,-353.546073,-353.545129,-353.594756,9
118236,CCCC(C)CC1CO1,1.5936,90.29,-0.2616,0.0835,0.3452,0.227149,39.667,-389.480448,-389.46944,-389.468496,-389.51765,9
118237,CCCC(C)CN1CC1,0.9164,94.27,-0.2291,0.0876,0.3168,0.239243,40.385,-369.591225,-369.580143,-369.579199,-369.62823,9
118238,CCCC(C)OC1CC1,0.9799,90.66,-0.2347,0.0883,0.323,0.226461,40.182,-389.479957,-389.468946,-389.468002,-389.517031,9
118239,CCCC(O)CC1CC1,1.227,90.12,-0.2537,0.07,0.3237,0.227191,40.344,-389.484967,-389.473873,-389.472928,-389.522176,9
118240,CCCC(O)CC1CO1,2.7654,83.28,-0.2595,0.0674,0.327,0.203466,38.468,-425.408839,-425.398118,-425.397173,-425.445646,9
118241,CCCC(O)CN1CC1,2.0372,87.35,-0.2291,0.0681,0.2972,0.215544,39.208,-405.518705,-405.507897,-405.506953,-405.555336,9
118242,CCOC(C)CC1CC1,0.9364,90.49,-0.2458,0.0882,0.3341,0.226871,39.963,-389.48143,-389.470401,-389.469457,-389.518687,9
118243,CCOC(C)CC1CO1,2.7627,83.06,-0.2496,0.0806,0.3302,0.20289,38.244,-425.403702,-425.392872,-425.391928,-425.441095,9
118244,CCOC(C)CN1CC1,1.774,87.87,-0.225,0.0893,0.3143,0.215009,38.959,-405.513527,-405.502631,-405.501686,-405.550703,9
118245,COCC(C)CC1CC1,0.9075,90.64,-0.2503,0.0888,0.3392,0.227137,39.685,-389.472237,-389.461213,-389.460269,-389.509224,9
118246,COCC(C)CC1CO1,2.3716,83.81,-0.2532,0.0832,0.3364,0.203325,37.883,-425.395164,-425.384407,-425.383463,-425.432171,9
118247,COCC(C)CN1CC1,1.7891,87.69,-0.2311,0.086,0.3171,0.215541,38.551,-405.505468,-405.49468,-405.493735,-405.542098,9
118248,COCC(C)OC1CC1,0.2259,84.16,-0.2376,0.0854,0.323,0.202663,38.432,-425.391805,-425.380972,-425.380027,-425.428889,9
118249,COCC(O)CC1CC1,0.7308,83.42,-0.2526,0.0834,0.336,0.203793,38.398,-425.398981,-425.388274,-425.38733,-425.435667,9
118250,COCC(O)CC1CO1,3.3431,76.43,-0.2596,0.0661,0.3256,0.179755,36.688,-461.320482,-461.310019,-461.309075,-461.357134,9
118251,COCC(O)CN1CC1,1.7963,80.04,-0.2187,0.0697,0.2884,0.192221,37.436,-441.426498,-441.416011,-441.415067,-441.462814,9
118252,OCCC(O)CC1CC1,0.1388,82.75,-0.2548,0.0683,0.323,0.203799,39.077,-425.405121,-425.394236,-425.393291,-425.442197,9
118253,OCCC(O)CC1CO1,1.839,75.92,-0.2603,0.0655,0.3258,0.180071,37.194,-461.328927,-461.318417,-461.317473,-461.365592,9
118254,OCCC(O)CN1CC1,1.1583,79.99,-0.2306,0.0667,0.2973,0.192159,37.924,-441.438839,-441.428246,-441.427302,-441.475344,9
118255,CCCC(C)OC=NC,2.8011,91.86,-0.2433,0.0302,0.2735,0.214162,40.567,-405.560369,-405.548786,-405.547842,-405.598242,9
118256,CN=COC(C)CCO,2.1677,84.28,-0.2465,0.0259,0.2724,0.190824,39.312,-441.480307,-441.468959,-441.468015,-441.518004,9
118257,COCC(C)OC=NC,2.3685,84.44,-0.2464,0.0256,0.2721,0.190581,38.719,-441.470385,-441.459109,-441.458165,-441.507958,9
118258,CC(CCO)CCC#C,1.9669,89.13,-0.2572,0.0586,0.3158,0.202467,40.902,-388.257962,-388.246417,-388.245473,-388.295842,9
118259,CC(CCO)CCC#N,5.2899,83.99,-0.2717,0.0382,0.3099,0.192334,38.747,-404.366934,-404.355782,-404.354838,-404.404586,9
118260,CC(CCO)NCC#N,6.0768,80.48,-0.2342,0.0345,0.2687,0.181261,37.935,-420.401978,-420.39121,-420.390265,-420.438877,9
118261,CC(CCO)OCC#C,1.6937,81.97,-0.2516,0.0315,0.283,0.178313,39.345,-424.175466,-424.164227,-424.163282,-424.213229,9
118262,CC(CCO)OCC#N,4.0243,76.96,-0.2651,0.009,0.2741,0.168019,37.291,-440.281487,-440.270612,-440.269668,-440.319076,9
118263,CCCC(C)CCC#C,0.9236,96.5,-0.2562,0.0595,0.3158,0.225893,42.169,-352.338208,-352.326447,-352.325503,-352.376277,9
118264,CCCC(C)CCC#N,4.3544,91.33,-0.3077,0.0393,0.347,0.215798,40.005,-368.447348,-368.435991,-368.435047,-368.485141,9
118265,CCCC(C)NCC#N,4.2721,87.94,-0.2424,0.0247,0.2671,0.204149,39.475,-384.483461,-384.472242,-384.471298,-384.521123,9
118266,CCCC(C)OCC#C,1.2563,89.47,-0.252,0.0352,0.2872,0.201552,40.642,-388.255275,-388.243777,-388.242833,-388.293313,9
118267,CCCC(C)OCC#N,3.2232,83.2,-0.2812,0.0127,0.2939,0.191623,38.514,-404.363371,-404.352373,-404.351429,-404.400926,9
118268,CCCC(O)CCC#C,1.4044,89.38,-0.2532,0.06,0.3132,0.202435,40.871,-388.267265,-388.255889,-388.254945,-388.304575,9
118269,CCCC(O)CCC#N,4.1338,84.33,-0.2817,0.0402,0.3219,0.19231,38.695,-404.376507,-404.365535,-404.364591,-404.413597,9
118270,CCOC(C)CCC#C,1.7394,89.81,-0.2481,0.0616,0.3097,0.201833,40.651,-388.262441,-388.250978,-388.250034,-388.300224,9
118271,CCOC(C)CCC#N,5.1108,84.67,-0.265,0.0418,0.3068,0.191706,38.489,-404.371899,-404.360833,-404.359889,-404.409463,9
118272,CN(CCC#N)CCO,3.6938,80.78,-0.2438,0.0289,0.2727,0.181787,36.917,-420.401448,-420.39101,-420.390065,-420.43812,9
118273,COCC(C)CCC#C,1.0637,89.83,-0.2544,0.0576,0.312,0.202214,40.337,-388.253082,-388.241633,-388.240689,-388.290617,9
118274,COCC(C)CCC#N,3.9627,84.67,-0.263,0.037,0.2999,0.192081,38.186,-404.362008,-404.350952,-404.350008,-404.399327,9
118275,COCC(C)NCC#N,4.8348,81.23,-0.2395,0.0281,0.2676,0.180943,37.413,-420.397599,-420.386812,-420.385868,-420.43449,9
118276,COCC(C)OCC#C,0.5595,83.23,-0.253,0.0337,0.2867,0.177823,38.858,-424.167002,-424.155695,-424.154751,-424.204932,9
118277,COCC(C)OCC#N,2.9907,75.69,-0.2535,0.0154,0.2689,0.168148,36.713,-440.274822,-440.264139,-440.263195,-440.312071,9
118278,COCC(O)CCC#C,2.1067,82.26,-0.2542,0.0603,0.3145,0.178726,39.095,-424.179051,-424.167925,-424.166981,-424.216293,9
118279,COCC(O)CCC#N,5.4492,77.74,-0.2776,0.0404,0.3181,0.169025,36.557,-440.291993,-440.28142,-440.280475,-440.328683,9
118280,OCCC(O)CCC#C,1.0959,81.97,-0.2546,0.0589,0.3135,0.179032,39.588,-424.187261,-424.176095,-424.175151,-424.224453,9
118281,OCCC(O)CCC#N,4.5982,76.95,-0.2721,0.0389,0.311,0.168895,37.409,-440.296296,-440.285537,-440.284593,-440.333263,9
118282,CC(CCO)CCC=O,3.531,84.21,-0.2485,-0.0194,0.2291,0.202516,39.598,-425.435692,-425.424205,-425.423261,-425.474012,9
118283,CC(CCO)CNC=O,4.2014,80.57,-0.2505,0.0321,0.2826,0.192461,38.73,-441.509425,-441.498238,-441.497294,-441.547423,9
118284,CC(CCO)COC=O,3.9226,77.37,-0.2734,0.0086,0.282,0.179583,37.622,-461.381678,-461.370616,-461.369672,-461.419634,9
118285,CC(CCO)OCC=O,2.0058,76.79,-0.2567,-0.0287,0.2281,0.177782,38.369,-461.356333,-461.34494,-461.343996,-461.395015,9
118286,CCCC(C)CCC=O,2.9279,91.7,-0.2469,-0.0176,0.2293,0.225867,40.907,-389.515891,-389.504144,-389.5032,-389.554579,9
118287,CCCC(C)CNC=O,3.6943,87.94,-0.2492,0.0336,0.2829,0.215922,39.981,-405.589642,-405.57826,-405.577316,-405.627711,9
118288,CCCC(C)COC=O,4.1534,84.69,-0.2763,0.01,0.2862,0.203011,38.893,-425.461918,-425.450647,-425.449703,-425.500034,9
118289,CCCC(C)OCC=O,2.9061,84.1,-0.2549,-0.0265,0.2284,0.20127,39.603,-425.436552,-425.424996,-425.424052,-425.475186,9
118290,CCCC(O)CCC=O,3.2881,84.85,-0.247,-0.0172,0.2298,0.20234,39.608,-425.4449,-425.433529,-425.432584,-425.482908,9
118291,CCCC(O)CNC=O,3.6975,81.39,-0.247,0.0351,0.2821,0.192617,38.46,-441.519029,-441.508083,-441.507139,-441.556471,9
118292,CCCC(O)COC=O,5.3486,77.51,-0.2707,0.0145,0.2852,0.179702,37.515,-461.38771,-461.376947,-461.376002,-461.424634,9
118293,CCOC(C)CCC=O,3.4665,85.05,-0.2448,-0.0147,0.2301,0.201725,39.406,-425.440477,-425.429019,-425.428075,-425.478976,9
118294,CCOC(C)CNC=O,4.0618,81.69,-0.2462,0.0372,0.2834,0.191971,38.359,-441.514681,-441.503602,-441.502658,-441.552627,9
118295,CCOC(C)COC=O,4.7052,76.96,-0.2645,0.0163,0.2808,0.179198,37.226,-461.383766,-461.372936,-461.371992,-461.421082,9
118296,COCC(C)CCC=O,2.9351,85.03,-0.249,-0.0195,0.2294,0.202207,39.055,-425.430563,-425.419142,-425.418197,-425.468756,9
118297,COCC(C)CNC=O,3.3937,81.33,-0.251,0.0322,0.2832,0.192129,38.202,-441.503648,-441.492519,-441.491574,-441.541468,9
118298,COCC(C)COC=O,4.7216,78.09,-0.2654,0.0083,0.2737,0.179206,37.095,-461.375149,-461.364128,-461.363183,-461.413111,9
118299,COCC(C)OCC=O,2.8938,77.69,-0.2564,-0.0276,0.2288,0.177527,37.82,-461.348192,-461.33683,-461.335886,-461.386698,9
118300,COCC(O)CCC=O,4.2842,78.09,-0.2457,-0.0157,0.23,0.179086,37.487,-461.360427,-461.349461,-461.348517,-461.398004,9
118301,COCC(O)CNC=O,4.0904,74.9,-0.2473,0.0364,0.2837,0.169219,36.485,-477.434163,-477.423554,-477.42261,-477.471309,9
118302,COCC(O)COC=N,1.8435,75.13,-0.2625,0.0217,0.2842,0.168552,36.428,-477.39903,-477.388389,-477.387445,-477.436439,9
118303,COCC(O)COC=O,6.1416,70.89,-0.2684,0.0166,0.285,0.156216,35.575,-497.302998,-497.29253,-497.291586,-497.339711,9
118304,OCCC(O)CCC=O,3.2891,77.45,-0.2482,-0.0183,0.2299,0.178923,38.337,-461.36486,-461.353701,-461.352757,-461.40272,9
118305,OCCC(O)CNC=O,4.1921,74.08,-0.2485,0.0335,0.2819,0.169214,37.179,-477.438777,-477.428053,-477.427109,-477.476022,9
118306,OCCC(O)COC=N,4.017,74.99,-0.2516,0.0311,0.2827,0.168491,37.259,-477.403462,-477.392712,-477.391768,-477.44048,9
118307,OCCC(O)COC=O,4.6603,70.21,-0.2718,0.0128,0.2847,0.156348,36.197,-497.307541,-497.297023,-497.296079,-497.344242,9
118308,CCNC(=NCC)C=O,0.6019,87.34,-0.2193,-0.0655,0.1538,0.179744,38.241,-420.422316,-420.411068,-420.410123,-420.461885,9
118309,CCN=C(C=O)OCC,1.9575,81.13,-0.2396,-0.0705,0.1691,0.16771,36.698,-440.297892,-440.287275,-440.286331,-440.334386,9
118310,CC#CC(CCO)C=O,1.5662,82.6,-0.2442,-0.0279,0.2162,0.155016,37.365,-423.004714,-422.993325,-422.992381,-423.044765,9
118311,CCCC(C=O)C#CC,2.7939,90.01,-0.2412,-0.0249,0.2163,0.178547,38.607,-387.08523,-387.073669,-387.072725,-387.124923,9
118312,CCNC(C=O)C#CC,1.8787,86.87,-0.2222,-0.0276,0.1947,0.167333,37.802,-403.122207,-403.11092,-403.109976,-403.161109,9
118313,CCOC(C=O)C#CC,1.9618,84.13,-0.2393,-0.0352,0.2041,0.154159,37.121,-422.998611,-422.987262,-422.986318,-423.038613,9
118314,COCC(C=O)C#CC,3.8385,83.51,-0.2404,-0.0216,0.2188,0.154745,36.813,-422.997768,-422.986517,-422.985573,-423.03656,9
118315,CC(=N)N(CCO)C=O,5.4683,75.06,-0.2508,-0.0299,0.2209,0.158678,34.918,-456.369916,-456.360179,-456.359235,-456.405815,9
118316,CC(=O)C(CCO)C=O,2.4744,74.06,-0.2537,-0.0544,0.1993,0.154786,36.675,-460.184691,-460.173908,-460.172964,-460.221756,9
118317,CC(=O)N(CCO)C=N,3.9783,75.39,-0.2386,-0.0137,0.2249,0.157594,35.806,-456.357167,-456.347014,-456.346069,-456.393071,9
118318,CC(=O)N(CCO)C=O,1.9105,70.83,-0.2629,-0.0287,0.2342,0.145747,34.828,-476.271064,-476.261079,-476.260135,-476.306569,9
118319,CCCC(C=O)C(C)=O,1.7967,80.99,-0.2513,-0.052,0.1993,0.178263,37.953,-424.265317,-424.254312,-424.253368,-424.302546,9
118320,CCCC(C=O)C(N)=O,1.5421,77.21,-0.254,-0.0462,0.2078,0.168616,36.905,-440.339377,-440.32896,-440.328016,-440.375783,9
118321,CCCN(C=N)C(=O)C,2.1088,82.84,-0.2462,-0.0127,0.2336,0.181703,37.042,-420.453101,-420.442749,-420.441805,-420.488891,9
118322,CCCN(C=N)C(=O)N,5.2175,79.45,-0.2358,0.0046,0.2404,0.170314,36.821,-436.500594,-436.490241,-436.489297,-436.536778,9
118323,CCCN(C=O)C(=N)C,1.2764,82.89,-0.2496,-0.0152,0.2344,0.181596,36.84,-420.449314,-420.43899,-420.438046,-420.485367,9
118324,CCCN(C=O)C(=O)C,6.0781,77.98,-0.2396,-0.0241,0.2155,0.16825,36.468,-440.336857,-440.326387,-440.325443,-440.373531,9
118325,CCCN(C=O)C(=N)N,0.6137,79.25,-0.2328,-0.0085,0.2243,0.170994,36.333,-436.512864,-436.502895,-436.501951,-436.54829,9
118326,CCCN(C=O)C(=O)N,1.4108,74.18,-0.2694,-0.0163,0.2531,0.158708,35.404,-456.423936,-456.414002,-456.413058,-456.459497,9
118327,CCNC(C=O)C(C)=O,2.2601,77.78,-0.2306,-0.0443,0.1863,0.167058,36.993,-440.306505,-440.295791,-440.294847,-440.34349,9
118328,CCNC(C=O)C(N)=O,3.0659,73.92,-0.2349,-0.0349,0.2,0.157564,36.047,-456.383618,-456.373378,-456.372433,-456.419819,9
118329,CCOC(C=O)C(C)=O,2.393,74.23,-0.2415,-0.0429,0.1986,0.15406,36.385,-460.182451,-460.171752,-460.170807,-460.219536,9
118330,CCOC(C=O)C(N)=O,3.33,70.26,-0.2409,-0.0316,0.2093,0.144287,35.763,-476.257504,-476.247136,-476.246191,-476.293984,9
118331,COCC(C=O)C(C)=O,1.8934,74.57,-0.2536,-0.0488,0.2048,0.154461,36.205,-460.178908,-460.168129,-460.167185,-460.21598,9
118332,COCC(C=O)C(N)=O,1.2116,70.52,-0.255,-0.0425,0.2125,0.145027,35.034,-476.253755,-476.243639,-476.242694,-476.289778,9
118333,C(CO)N(C=O)C(=N)N,6.3111,71.78,-0.2484,-0.0117,0.2367,0.148093,34.512,-472.428572,-472.41913,-472.418186,-472.463392,9
118334,NC(=O)C(CCO)C=O,1.0468,69.87,-0.2542,-0.0387,0.2155,0.145525,35.469,-476.261443,-476.251445,-476.250501,-476.297409,9
118335,C(CO)N(C=N)C(=O)N,2.5238,71.6,-0.2417,0.0053,0.247,0.147742,34.917,-472.445781,-472.436027,-472.435082,-472.481047,9
118336,C(CO)N(C=O)C(=O)N,4.3574,66.76,-0.2633,-0.0259,0.2374,0.135685,33.703,-492.338918,-492.329501,-492.328556,-492.374226,9
118337,CC(C)C(CCO)C=O,1.4413,83.15,-0.2462,-0.0201,0.2261,0.202084,40.357,-425.436792,-425.425231,-425.424287,-425.474728,9
118338,CC(C)N(CCO)C=O,4.2019,79.2,-0.2421,0.017,0.2591,0.19277,38.194,-441.510461,-441.499818,-441.498874,-441.547455,9
118339,CC(O)C(CCO)C=O,2.3102,75.8,-0.2462,-0.0174,0.2288,0.178551,39.171,-461.363863,-461.35257,-461.351625,-461.401416,9
118340,CCCC(C=O)C(C)C,2.6665,90.29,-0.2432,-0.0171,0.2261,0.225408,41.67,-389.516747,-389.504939,-389.503995,-389.554996,9
118341,CCCC(C=O)C(C)O,1.3288,82.75,-0.2475,-0.0292,0.2183,0.201878,40.426,-425.4428,-425.431271,-425.430327,-425.480937,9
118342,CCCN(C=O)C(C)C,3.7739,87.21,-0.2373,0.0324,0.2697,0.215635,40.2,-405.587373,-405.576201,-405.575256,-405.62401,9
118343,CCOC(C=O)C(C)C,1.9568,83.89,-0.2419,-0.0294,0.2125,0.201378,40.114,-425.43829,-425.426833,-425.425889,-425.475782,9
118344,CCOC(C=O)C(C)O,2.7118,76.58,-0.2412,-0.0278,0.2134,0.177648,39.055,-461.362816,-461.351441,-461.350496,-461.400753,9
118345,CN(C)C(CCO)C=O,0.83,79.7,-0.2044,-0.0254,0.179,0.190778,39.248,-441.466683,-441.455453,-441.454509,-441.503582,9
118346,COCC(C=O)C(C)C,3.6518,84.06,-0.2419,-0.0139,0.2281,0.201947,39.742,-425.429733,-425.418352,-425.417408,-425.467061,9
118347,COCC(C=O)C(C)O,2.6257,76.12,-0.2525,-0.0347,0.2178,0.179254,37.781,-461.361047,-461.350225,-461.349281,-461.397653,9
118348,COCC(C=O)N(C)C,2.602,79.99,-0.2134,-0.0222,0.1912,0.190222,38.672,-441.458993,-441.447809,-441.446865,-441.495919,9
118349,CCCC(C=O)C1CC1,2.6866,87.15,-0.2411,-0.0167,0.2244,0.203463,37.866,-388.294555,-388.283891,-388.282947,-388.331677,9
118350,CCCC(C=O)C1CN1,2.1075,82.97,-0.2485,-0.0391,0.2094,0.19234,36.811,-404.330349,-404.319936,-404.318992,-404.367017,9
118351,CCCC(C=O)C1CO1,2.6509,79.39,-0.2519,-0.0267,0.2251,0.17963200000000001,36.018,-424.214884,-424.204588,-424.203644,-424.251412,9
118352,CCCC(C=O)N1CC1,2.5829,84.01,-0.2443,-0.0233,0.2211,0.191655,36.884,-404.327578,-404.317116,-404.316172,-404.364348,9
118353,CCCN(C=O)C1CC1,3.6546,84.23,-0.2365,0.0293,0.2658,0.193341,36.459,-404.358887,-404.348739,-404.347794,-404.395112,9
118354,CCOC(C=O)C1CC1,1.8788,80.9,-0.2391,-0.0277,0.2114,0.179246,36.373,-424.212919,-424.202505,-424.201561,-424.249804,9
118355,CCOC(C=O)C1CN1,2.8713,77.14,-0.2433,-0.035,0.2082,0.168664,35.084,-440.254366,-440.244294,-440.243349,-440.290595,9
118356,CCOC(C=O)C1CO1,2.6818,73.02,-0.2487,-0.0336,0.2151,0.155516,34.479,-460.133188,-460.123238,-460.122294,-460.169083,9
118357,COCC(C=O)C1CC1,3.6416,80.82,-0.2401,-0.0143,0.2259,0.179757,36.042,-424.207394,-424.197026,-424.196082,-424.244035,9
118358,COCC(C=O)C1CN1,2.7197,76.49,-0.2496,-0.036,0.2136,0.168637,35.015,-440.244205,-440.234012,-440.233067,-440.28086,9
118359,COCC(C=O)C1CO1,3.1797,72.95,-0.2516,-0.0243,0.2273,0.155947,34.205,-460.128141,-460.118129,-460.117185,-460.164318,9
118360,COCC(C=O)N1CC1,3.6964,76.42,-0.242,-0.024,0.218,0.167992,35.03,-440.238365,-440.228238,-440.227293,-440.274643,9
118361,OCCC(C=O)C1CC1,1.5267,79.98,-0.244,-0.0196,0.2245,0.180052,36.587,-424.214432,-424.203983,-424.203038,-424.251386,9
118362,OCCC(C=O)C1CN1,2.2059,75.93,-0.25,-0.0418,0.2082,0.168899,35.518,-440.249908,-440.239736,-440.238791,-440.286379,9
118363,OCCC(C=O)C1CO1,1.6812,72.39,-0.2498,-0.0301,0.2196,0.156132,34.799,-460.13422,-460.124027,-460.123083,-460.171214,9
118364,OCCC(C=O)N1CC1,2.8567,76.81,-0.2473,-0.0272,0.22,0.168348,35.59,-440.247381,-440.237186,-440.236242,-440.283859,9
118365,C1CC1N(CCO)C=O,4.0352,76.88,-0.2346,0.029,0.2636,0.169887,35.087,-440.28094,-440.271143,-440.270198,-440.316534,9
118366,CCCN(C=NC)C=O,2.2598,86.29,-0.2438,-0.0175,0.2263,0.181045,36.864,-420.443347,-420.43279,-420.431846,-420.479603,9
118367,CN=CN(CCO)C=O,4.6669,79.22,-0.2511,-0.0345,0.2166,0.157962,34.918,-456.363871,-456.353852,-456.352908,-456.399788,9
118368,CCCC(CC#C)C#C,0.884,90.71,-0.2558,0.049,0.3048,0.178728,39.529,-349.895733,-349.884799,-349.883855,-349.932196,9
118369,CCCC(CC#C)C#N,3.8778,85.64,-0.2736,0.0313,0.3049,0.16854,37.393,-366.003968,-365.993393,-365.992448,-366.040303,9
118370,CCCC(CC#N)C#C,4.2121,85.7,-0.2756,0.0305,0.3061,0.168569,37.357,-366.003841,-365.993297,-365.992353,-366.040121,9
118371,CCCC(CC#N)C#N,6.0085,80.69,-0.3266,0.0137,0.3403,0.158253,35.343,-382.109458,-382.099245,-382.098301,-382.145626,9
118372,CCNC(CC#C)C#N,3.9818,82.74,-0.2458,0.0147,0.2605,0.157163,36.662,-382.041659,-382.031289,-382.030345,-382.077755,9
118373,CCNC(CC#N)C#C,3.1718,82.98,-0.241,0.0129,0.2539,0.15722,36.609,-382.041682,-382.031323,-382.030379,-382.077797,9
118374,CCNC(CC#N)C#N,1.0804,77.65,-0.2606,-0.0053,0.2553,0.146797,34.675,-398.146959,-398.136913,-398.135969,-398.182952,9
118375,CCOC(CC#C)C#C,1.1471,84.4,-0.2596,0.0294,0.2891,0.154584,37.92,-385.813458,-385.802788,-385.801843,-385.849912,9
118376,CCOC(CC#C)C#N,3.0101,79.09,-0.2751,0.0104,0.2856,0.144168,35.963,-401.919641,-401.909273,-401.908329,-401.956023,9
118377,CCOC(CC#N)C#C,4.2592,79.31,-0.2788,0.0125,0.2913,0.144359,35.804,-401.921573,-401.911268,-401.910324,-401.957882,9
118378,CCOC(CC#N)C#N,1.423,74.13,-0.3013,-0.0073,0.2939,0.133899,33.899,-418.025749,-418.015754,-418.014809,-418.061942,9
118379,CNCC(CC#N)C#N,5.9237,77.73,-0.2468,0.0099,0.2567,0.1471,34.502,-398.144334,-398.13424,-398.133296,-398.180418,9
118380,COCC(CC#C)C#C,1.6881,84.05,-0.255,0.0483,0.3033,0.154723,37.797,-385.806486,-385.795721,-385.794777,-385.843073,9
118381,COCC(CC#C)C#N,4.5411,79.07,-0.2721,0.0311,0.3032,0.144533,35.676,-401.914452,-401.904046,-401.903102,-401.950898,9
118382,COCC(CC#N)C#C,5.1403,79.42,-0.2759,0.03,0.3059,0.144833,35.56,-401.917783,-401.90751,-401.906566,-401.953931,9
118383,COCC(CC#N)C#N,6.7411,74.18,-0.2858,0.0127,0.2985,0.134225,33.635,-418.019479,-418.009431,-418.008487,-418.055775,9
118384,OCCC(CC#C)C#C,1.1824,83.2,-0.2573,0.0449,0.3022,0.155266,38.285,-385.815411,-385.804667,-385.803723,-385.851763,9
118385,OCCC(CC#C)C#N,3.0463,78.21,-0.2748,0.0276,0.3023,0.145025,36.163,-401.923321,-401.912923,-401.911979,-401.959573,9
118386,OCCC(CC#N)C#C,3.9266,78.24,-0.2728,0.0268,0.2996,0.145088,36.115,-401.923321,-401.912964,-401.91202,-401.959496,9
118387,OCCC(CC#N)C#N,5.2171,73.29,-0.2876,0.0095,0.2971,0.134726,34.113,-418.028576,-418.018543,-418.017598,-418.064652,9
118388,CCCC(CC#C)C=O,2.6137,85.74,-0.2487,-0.0232,0.2255,0.178411,38.47,-387.073702,-387.062679,-387.061735,-387.111095,9
118389,CCCC(CC#N)C=O,5.1555,80.75,-0.2639,-0.0392,0.2247,0.16815,36.404,-403.180302,-403.169642,-403.168698,-403.217573,9
118390,CCCN(CC#C)C=O,3.7315,83.03,-0.248,0.0216,0.2695,0.16851,36.875,-403.140665,-403.130152,-403.129208,-403.177632,9
118391,CCCN(CC#N)C=O,4.3642,78.09,-0.267,0.0031,0.2701,0.158181,34.822,-419.246865,-419.236719,-419.235775,-419.283626,9
118392,CCNC(CC#N)C=O,2.8905,77.59,-0.2438,-0.0435,0.2003,0.156971,35.708,-419.221572,-419.211139,-419.210195,-419.258641,9
118393,CCOC(CC#C)C=O,2.5335,79.0,-0.249,-0.0351,0.2139,0.154299,36.917,-422.992826,-422.982147,-422.981203,-423.029862,9
118394,CCOC(CC#N)C=O,2.8465,74.05,-0.2714,-0.0497,0.2217,0.144003,34.813,-439.100914,-439.090557,-439.089612,-439.138347,9
118395,COCC(CC#C)C=O,3.782,79.29,-0.2471,-0.0197,0.2274,0.154613,36.652,-422.985112,-422.974376,-422.973432,-423.022096,9
118396,COCC(CC#N)C=O,6.0378,73.87,-0.264,-0.0376,0.2264,0.144725,34.405,-439.094204,-439.083876,-439.082932,-439.131228,9
118397,OCCC(CC#C)C=O,1.4345,78.29,-0.2519,-0.0266,0.2253,0.154967,37.217,-422.993607,-422.98277,-422.981826,-423.030937,9
118398,OCCC(CC#N)C=O,4.1746,73.32,-0.2674,-0.043,0.2244,0.144678,35.16,-439.100022,-439.089536,-439.088591,-439.13728,9
118399,C#CCN(CCO)C=O,3.1201,75.53,-0.2543,0.0116,0.2659,0.145251,35.393,-439.061743,-439.051636,-439.050692,-439.098165,9
118400,C(CO)N(CC#N)C=O,5.0546,70.85,-0.2633,0.0067,0.2699,0.134663,33.488,-455.167387,-455.157539,-455.156595,-455.20367,9
118401,CCCC(=NCC)OC,1.6703,90.1,-0.2344,0.0326,0.267,0.214517,40.62,-405.552314,-405.540628,-405.539684,-405.590662,9
118402,CCN=C(CCO)OC,1.9265,82.64,-0.2377,0.0301,0.2678,0.191152,39.35,-441.472724,-441.461261,-441.460317,-441.510929,9
118403,CCN=C(COC)OC,2.2496,82.59,-0.2333,0.0218,0.2551,0.191126,38.623,-441.459671,-441.448247,-441.447303,-441.49876,9
118404,CCC(=NCC)OCC,0.699,90.43,-0.2376,0.0347,0.2723,0.214803,40.446,-405.569228,-405.557609,-405.556665,-405.608125,9
118405,CCN=C(CO)OCC,1.4202,82.97,-0.2413,0.0258,0.2671,0.191488,39.074,-441.488662,-441.477356,-441.476411,-441.527067,9
118406,CC#CC(CO)CCO,1.7848,84.24,-0.2447,0.0591,0.3039,0.179122,39.801,-424.19256,-424.18071,-424.179766,-424.231844,9
118407,CCC(CCO)C#CC,1.4899,91.33,-0.2426,0.0576,0.3002,0.202569,41.007,-388.271796,-388.259744,-388.258799,-388.312122,9
118408,CCC(COC)C#CC,1.1794,92.56,-0.2433,0.0618,0.3051,0.202352,40.457,-388.265439,-388.253496,-388.252552,-388.304584,9
118409,CCCC(CC)C#CC,0.1468,99.29,-0.2391,0.063,0.3022,0.225942,42.318,-352.350308,-352.337984,-352.33704,-352.392213,9
118410,CCCC(CO)C#CC,1.8991,91.99,-0.2467,0.0527,0.2994,0.203059,40.686,-388.27365,-388.261851,-388.260907,-388.312347,9
118411,CCCC(OC)C#CC,1.3108,92.59,-0.2466,0.0468,0.2934,0.202118,40.587,-388.265618,-388.253688,-388.252744,-388.304511,9
118412,CCOC(CC)C#CC,1.2356,92.5,-0.2461,0.0481,0.2942,0.201965,40.703,-388.270955,-388.259017,-388.258073,-388.309921,9
118413,CCOC(CO)C#CC,1.9808,85.46,-0.2435,0.0422,0.2857,0.178806,38.973,-424.189196,-424.177661,-424.176717,-424.228335,9
118414,COC(CCO)C#CC,2.2418,84.96,-0.2471,0.0416,0.2887,0.178827,39.312,-424.1857,-424.174012,-424.173068,-424.224391,9
118415,COCC(CO)C#CC,2.882,85.28,-0.2482,0.0496,0.2978,0.179215,38.929,-424.188125,-424.176573,-424.175629,-424.226554,9
118416,COCC(OC)C#CC,1.3962,86.24,-0.2392,0.0465,0.2857,0.178178,38.919,-424.174268,-424.162483,-424.161539,-424.213798,9
118417,CC(=O)C(CO)CCO,2.1415,75.6,-0.2445,-0.018,0.2265,0.178887,39.184,-461.370443,-461.358997,-461.358053,-461.408505,9
118418,CCC(CC[NH3+])C([O-])=O,6.3023,78.98,-0.2409,0.0347,0.2756,0.19449,37.266,-441.529631,-441.519482,-441.518538,-441.564955,9
118419,CCC(CCO)C(C)=O,2.4039,82.55,-0.2438,-0.0131,0.2307,0.20257,40.341,-425.449664,-425.438114,-425.43717,-425.487531,9
118420,CCC(CCO)C(N)=O,3.2483,78.92,-0.2457,0.0312,0.2769,0.192072,40.118,-441.522289,-441.510672,-441.509727,-441.560739,9
118421,CCC(C[NH2+]C)C([O-])=O,5.8966,79.82,-0.2479,0.0264,0.2744,0.193722,37.262,-441.524553,-441.514205,-441.513261,-441.560316,9
118422,CCC(COC)C(C)=O,2.2116,83.54,-0.2426,-0.0135,0.2291,0.201888,39.922,-425.442986,-425.431345,-425.430401,-425.481342,9
118423,CCC(COC)C(N)=O,2.5348,80.01,-0.2413,0.0345,0.2757,0.191525,39.673,-441.513668,-441.502014,-441.50107,-441.552425,9
118424,CCCC(CC)C(C)=O,2.5596,90.12,-0.2373,-0.0071,0.2301,0.225816,41.694,-389.528883,-389.517048,-389.516104,-389.566973,9
118425,CCCC(CC)C(N)=O,3.3538,85.94,-0.2383,0.0354,0.2737,0.215587,41.323,-405.599373,-405.587598,-405.586654,-405.637419,9
118426,CCCC(C[NH3+])C([O-])=O,5.9549,79.17,-0.2478,0.0267,0.2746,0.194143,37.471,-441.530928,-441.520607,-441.519663,-441.566791,9
118427,CCCC(CO)C(C)=O,2.3066,82.7,-0.2362,-0.0057,0.2305,0.202418,40.399,-425.452372,-425.440821,-425.439877,-425.489897,9
118428,CCCC(CO)C(N)=O,3.7911,79.53,-0.2374,0.0339,0.2712,0.192954,39.318,-441.526164,-441.515253,-441.514308,-441.562777,9
118429,CCCC([NH2+]C)C([O-])=O,5.2019,79.14,-0.2436,0.0245,0.2681,0.193264,37.75,-441.522766,-441.512102,-441.511158,-441.559526,9
118430,CCCC(OC)C(C)=O,2.7342,83.71,-0.2325,-0.0141,0.2184,0.201726,40.094,-425.443015,-425.431442,-425.430498,-425.480689,9
118431,CCCC(OC)C(N)=O,3.7764,80.15,-0.2365,0.0284,0.2649,0.191252,39.871,-441.515054,-441.503492,-441.502548,-441.5529,9
118432,CCCN(CC)C(=O)C,3.5157,87.42,-0.2293,0.0372,0.2665,0.215505,40.423,-405.592764,-405.581381,-405.580437,-405.629975,9
118433,CCCN(CC)C(=O)N,3.6584,83.6,-0.2266,0.0627,0.2893,0.20503,39.903,-421.654917,-421.64378,-421.642836,-421.692056,9
118434,CCN(CCO)C(=O)C,5.3545,80.14,-0.2393,0.0167,0.256,0.192663,38.263,-441.518073,-441.507378,-441.506434,-441.554716,9
118435,CCN(CCO)C(=O)N,4.8869,76.23,-0.2356,0.0513,0.2869,0.182155,37.913,-457.58101,-457.570539,-457.569595,-457.61711,9
118436,CC[NH2+]C(CC)C([O-])=O,5.2174,79.14,-0.2432,0.0246,0.2679,0.193161,37.793,-441.525937,-441.515303,-441.514359,-441.56256,9
118437,CC[NH2+]C(CO)C([O-])=O,4.1044,72.0,-0.2488,0.0125,0.2614,0.170436,35.847,-477.45216,-477.442086,-477.441141,-477.488104,9
118438,CCOC(CC)C(C)=O,2.6277,83.73,-0.2323,-0.0137,0.2185,0.201501,40.214,-425.448589,-425.436981,-425.436037,-425.486577,9
118439,CCOC(CC)C(N)=O,3.7114,80.16,-0.2362,0.0289,0.2651,0.19098,40.013,-441.520694,-441.509032,-441.508088,-441.558999,9
118440,CCOC(C[NH3+])C([O-])=O,12.9359,75.2,-0.1792,-0.0135,0.1657,0.169294,36.301,-477.383156,-477.372888,-477.371944,-477.419532,9
118441,CCOC(CO)C(C)=O,2.6978,76.17,-0.2367,-0.0154,0.2214,0.178619,38.441,-461.371982,-461.360915,-461.359971,-461.409358,9
118442,CCOC(CO)C(N)=O,1.9724,72.52,-0.2336,0.0226,0.2562,0.169377,37.262,-477.447257,-477.436693,-477.435749,-477.484616,9
118443,C[NH2+]C(CCO)C([O-])=O,4.6261,71.67,-0.2413,0.0229,0.2642,0.170614,35.902,-477.44737,-477.437369,-477.436424,-477.482799,9
118444,C[NH2+]C(COC)C([O-])=O,3.9769,71.54,-0.2437,0.0179,0.2616,0.169872,35.701,-477.43648,-477.4262,-477.425255,-477.472803,9
118445,C[NH2+]CC(CO)C([O-])=O,6.2961,72.52,-0.2562,0.0134,0.2696,0.171101,35.0,-477.452168,-477.442491,-477.441547,-477.487178,9
118446,CNCC([NH2+]C)C([O-])=O,4.9416,76.43,-0.2411,0.0232,0.2643,0.182578,36.604,-457.561783,-457.551409,-457.550465,-457.597833,9
118447,C[NH2+]CC(OC)C([O-])=O,13.8195,74.35,-0.1749,-0.0031,0.1719,0.169704,36.143,-477.375159,-477.364782,-477.363838,-477.411477,9
118448,COC(CC[NH3+])C([O-])=O,5.3812,72.04,-0.2351,0.0249,0.26,0.170466,35.618,-477.443746,-477.433728,-477.432784,-477.479333,9
118449,COC(CCO)C(C)=O,1.3474,76.38,-0.2351,-0.0178,0.2173,0.178324,38.86,-461.363428,-461.352034,-461.35109,-461.401162,9
118450,COC(CCO)C(N)=O,3.7191,72.8,-0.2386,0.0263,0.2649,0.168015,38.523,-477.43464,-477.423446,-477.422502,-477.471862,9
118451,COCC(C[NH3+])C([O-])=O,5.4889,71.7,-0.249,0.0242,0.2732,0.170463,35.676,-477.443345,-477.433253,-477.432308,-477.479329,9
118452,COCC(CO)C(C)=O,2.6254,76.5,-0.2396,-0.0103,0.2293,0.178866,38.529,-461.365532,-461.354351,-461.353407,-461.40276,9
118453,COCC(CO)C(N)=O,3.594,72.23,-0.2375,0.0356,0.2731,0.169164,37.612,-477.438593,-477.427889,-477.426944,-477.475716,9
118454,COCC(OC)C(C)=O,2.3653,75.7,-0.2357,-0.0133,0.2224,0.178383,38.185,-461.355065,-461.344013,-461.343069,-461.391621,9
118455,COCC(OC)C(N)=O,2.5887,72.74,-0.2298,0.0259,0.2556,0.16889,37.191,-477.42863,-477.417937,-477.416993,-477.465221,9
118456,NC(=O)C(CO)CCO,2.0307,71.79,-0.2491,0.0225,0.2716,0.168869,38.76,-477.444187,-477.432959,-477.432015,-477.481939,9
118457,[NH3+]CC(CCO)C([O-])=O,5.5479,71.7,-0.2526,0.022,0.2747,0.170901,36.147,-477.452054,-477.441992,-477.441047,-477.487736,9
118458,[NH3+]CCC(CO)C([O-])=O,7.1795,71.84,-0.2493,0.022,0.2713,0.171699,35.026,-477.457857,-477.44837,-477.447426,-477.492571,9
118459,CC(C)C(CO)CCO,2.0098,85.88,-0.2515,0.0738,0.3253,0.226625,42.6,-426.618151,-426.606392,-426.605448,-426.655271,9
118460,CC(O)C(CO)CCO,1.3549,78.47,-0.2536,0.0741,0.3277,0.202803,41.536,-462.548067,-462.536315,-462.53537,-462.585705,9
118461,CCC(CCO)C(C)C,1.2894,92.42,-0.2609,0.076,0.3368,0.249741,44.054,-390.694111,-390.681983,-390.681039,-390.731657,9
118462,CCC(CCO)C(C)O,1.8956,85.79,-0.2582,0.0691,0.3273,0.226085,42.833,-426.624944,-426.612974,-426.61203,-426.662672,9
118463,CCC(COC)C(C)C,1.0206,93.66,-0.249,0.0818,0.3308,0.249478,43.369,-390.689805,-390.677795,-390.676851,-390.727399,9
118464,CCC(COC)C(C)O,1.5963,86.62,-0.2457,0.0676,0.3133,0.225758,42.346,-426.620403,-426.608452,-426.607508,-426.658102,9
118465,CCCC(CC)C(C)C,0.0794,99.72,-0.2907,0.0783,0.369,0.273168,45.324,-354.774161,-354.76181,-354.760866,-354.811835,9
118466,CCCC(CC)C(C)O,1.3996,92.6,-0.2524,0.0719,0.3244,0.249664,44.053,-390.703531,-390.691399,-390.690455,-390.741551,9
118467,CCCC(CO)C(C)C,1.318,92.64,-0.2604,0.0773,0.3377,0.249682,44.026,-390.700018,-390.687849,-390.686905,-390.737791,9
118468,CCCC(CO)C(C)O,2.0889,85.54,-0.2502,0.0727,0.3229,0.22622,42.779,-426.627433,-426.615501,-426.614557,-426.665145,9
118469,CCCC(OC)C(C)C,0.9153,93.26,-0.2418,0.0852,0.3271,0.248983,43.791,-390.696575,-390.684337,-390.683392,-390.734578,9
118470,CCCC(OC)C(C)O,1.585,85.95,-0.2465,0.0786,0.3251,0.225889,42.141,-426.626225,-426.614356,-426.613412,-426.664367,9
118471,CCOC(CC)C(C)C,0.8219,93.32,-0.2404,0.0839,0.3243,0.248854,43.857,-390.702057,-390.689885,-390.68894,-390.740075,9
118472,CCOC(CC)C(C)O,1.2017,86.28,-0.2434,0.0755,0.3188,0.225038,42.814,-426.628984,-426.616907,-426.615963,-426.667193,9
118473,CCOC(CO)C(C)C,2.0127,86.02,-0.2469,0.0738,0.3206,0.226042,41.961,-426.62766,-426.615947,-426.615003,-426.665636,9
118474,CCOC(CO)C(C)O,2.6514,78.8,-0.2483,0.067,0.3153,0.203253,40.13,-462.554794,-462.54363,-462.542685,-462.591895,9
118475,COC(CCO)C(C)C,1.1826,85.73,-0.2435,0.0778,0.3214,0.225626,42.538,-426.616982,-426.604949,-426.604005,-426.654979,9
118476,COC(CCO)C(C)O,1.9259,79.03,-0.2478,0.0748,0.3226,0.201687,41.497,-462.543062,-462.531103,-462.530159,-462.581234,9
118477,COCC(CO)C(C)C,1.6482,85.96,-0.2501,0.0754,0.3255,0.226024,42.205,-426.615725,-426.603848,-426.602904,-426.6532,9
118478,COCC(CO)C(C)O,2.4787,79.47,-0.2473,0.0649,0.3122,0.203031,40.409,-462.544503,-462.533184,-462.532239,-462.58175,9
118479,COCC(OC)C(C)C,1.226,87.12,-0.2397,0.0888,0.3285,0.225266,41.982,-426.610597,-426.598579,-426.597635,-426.648654,9
118480,COCC(OC)C(C)O,2.9676,79.6,-0.2468,0.0691,0.3159,0.202142,40.253,-462.539019,-462.527518,-462.526574,-462.576402,9
118481,CCC(CCO)C1CC1,1.2862,89.41,-0.2608,0.0807,0.3415,0.227533,40.306,-389.476694,-389.465593,-389.464649,-389.513682,9
118482,CCC(CCO)C1CO1,1.4671,82.3,-0.2574,0.0842,0.3416,0.203628,38.595,-425.401319,-425.39042,-425.389476,-425.438295,9
118483,CCC(CCO)N1CC1,1.2276,86.22,-0.2339,0.0771,0.311,0.216015,39.231,-405.512038,-405.501286,-405.500342,-405.54824,9
118484,CCC(COC)C1CC1,1.0307,90.25,-0.2498,0.0914,0.3412,0.227282,39.737,-389.472241,-389.461246,-389.460302,-389.508864,9
118485,CCC(COC)C1CO1,1.4037,82.82,-0.2499,0.0823,0.3323,0.203634,37.896,-425.393633,-425.382901,-425.381957,-425.430315,9
118486,CCC(COC)N1CC1,1.7261,86.27,-0.2298,0.0844,0.3141,0.215739,38.59,-405.5045,-405.493846,-405.492902,-405.540573,9
118487,CCCC(CC)C1CC1,0.057,96.4,-0.269,0.0821,0.3511,0.251146,41.472,-353.55616,-353.544932,-353.543988,-353.593075,9
118488,CCCC(CC)C1CO1,1.7031,89.35,-0.2615,0.0835,0.345,0.227082,39.813,-389.480805,-389.469721,-389.468777,-389.517848,9
118489,CCCC(CO)C1CC1,1.7329,89.17,-0.2522,0.0866,0.3388,0.227999,40.069,-389.480107,-389.469228,-389.468284,-389.51644,9
118490,CCCC(CO)C1CO1,3.2067,82.41,-0.252,0.0789,0.3309,0.204305,38.036,-425.405159,-425.394618,-425.393674,-425.441613,9
118491,CCCC(CO)N1CC1,2.4822,86.34,-0.2439,0.0825,0.3264,0.216456,38.651,-405.517811,-405.507293,-405.506348,-405.553786,9
118492,CCCC(OC)C1CC1,1.0764,90.12,-0.2454,0.0919,0.3373,0.226998,39.924,-389.475983,-389.464926,-389.463982,-389.512857,9
118493,CCCC(OC)C1CN1,2.4672,86.09,-0.2371,0.0785,0.3156,0.216187,38.792,-405.515366,-405.504466,-405.503522,-405.552219,9
118494,CCCC(OC)C1CO1,2.4828,82.86,-0.2485,0.083,0.3315,0.203334,37.989,-425.395603,-425.384877,-425.383933,-425.432136,9
118495,CCOC(CC)C1CC1,0.9471,89.62,-0.246,0.0839,0.3299,0.226968,39.976,-389.479609,-389.468565,-389.46762,-389.516654,9
118496,CCOC(CC)C1CN1,1.6842,86.57,-0.2438,0.0771,0.321,0.215762,39.019,-405.52082,-405.509929,-405.508985,-405.557516,9
118497,CCOC(CC)C1CO1,1.7894,82.91,-0.2514,0.081,0.3324,0.202891,38.319,-425.403037,-425.392179,-425.391234,-425.439966,9
118498,CCOC(CO)C1CC1,2.171,82.29,-0.2453,0.0722,0.3175,0.204106,38.159,-425.402504,-425.391951,-425.391007,-425.438991,9
118499,CCOC(CO)C1CN1,2.88,78.58,-0.2393,0.0627,0.302,0.193145,37.104,-441.443794,-441.433403,-441.432459,-441.480153,9
118500,CCOC(CO)C1CO1,1.4344,75.31,-0.2414,0.0618,0.3032,0.180001,36.828,-461.32318,-461.312755,-461.311811,-461.359359,9
118501,COC(CCO)C1CC1,1.3529,82.22,-0.2463,0.0786,0.3249,0.20386,38.591,-425.394275,-425.383457,-425.382512,-425.430991,9
118502,COC(CCO)C1CN1,2.9376,79.2,-0.2458,0.075,0.3208,0.192509,37.638,-441.435114,-441.424452,-441.423508,-441.471572,9
118503,COC(CCO)C1CO1,2.9002,75.6,-0.2532,0.077,0.3303,0.179541,36.992,-461.317196,-461.306501,-461.305557,-461.354008,9
118504,COCC(CO)C1CC1,1.6346,83.33,-0.2499,0.0802,0.3301,0.203672,38.567,-425.393385,-425.382497,-425.381552,-425.430162,9
118505,COCC(CO)C1CN1,3.2027,79.53,-0.2348,0.0674,0.3022,0.192869,37.427,-441.4339,-441.423288,-441.422344,-441.470565,9
118506,COCC(CO)C1CO1,4.0189,76.05,-0.2516,0.0769,0.3284,0.180451,36.275,-461.318478,-461.308181,-461.307237,-461.354666,9
118507,COCC(CO)N1CC1,1.6291,78.54,-0.222,0.0773,0.2993,0.193399,36.573,-441.426079,-441.416027,-441.415082,-441.461511,9
118508,COCC(OC)C1CC1,1.9142,83.71,-0.2461,0.0766,0.3227,0.203123,37.996,-425.385593,-425.374738,-425.373793,-425.422982,9
118509,COCC(OC)C1CN1,2.1262,79.97,-0.2379,0.0843,0.3222,0.192545,36.979,-441.429312,-441.418709,-441.417764,-441.46579,9
118510,COCC(OC)C1CO1,1.8625,76.61,-0.2442,0.0862,0.3305,0.179314,36.346,-461.30811,-461.297472,-461.296528,-461.345112,9
118511,OCCC(CO)C1CC1,0.5367,82.19,-0.2566,0.0768,0.3334,0.20452,38.812,-425.400302,-425.389594,-425.38865,-425.436743,9
118512,OCCC(CO)C1CN1,2.7471,78.56,-0.2348,0.0685,0.3033,0.193344,37.911,-441.440918,-441.430317,-441.429372,-441.47712,9
118513,OCCC(CO)C1CO1,2.5068,75.18,-0.2544,0.0726,0.327,0.180829,36.774,-461.325042,-461.314693,-461.313749,-461.361453,9
118514,OCCC(CO)N1CC1,1.7061,78.85,-0.2399,0.075,0.3149,0.192728,37.887,-441.436006,-441.425487,-441.424543,-441.472217,9
118515,CCC(CCO)CC#C,1.0815,88.48,-0.2582,0.0538,0.312,0.202562,40.904,-388.257958,-388.246466,-388.245522,-388.295611,9
118516,CCC(CCO)CC#N,3.4679,83.34,-0.276,0.0341,0.3101,0.192387,38.767,-404.367007,-404.355885,-404.35494,-404.404548,9
118517,CCC(COC)CC#C,1.4641,89.31,-0.2555,0.0529,0.3084,0.202247,40.346,-388.251348,-388.239906,-388.238962,-388.288903,9
118518,CCC(COC)CC#N,4.6793,84.14,-0.2674,0.0329,0.3003,0.192057,38.223,-404.360052,-404.348975,-404.348031,-404.397483,9
118519,CCCC(CC#C)OC,0.6997,89.17,-0.2397,0.05,0.2897,0.201824,40.671,-388.254986,-388.24339,-388.242445,-388.293357,9
118520,CCCC(CC#N)OC,3.4796,83.87,-0.2611,0.031,0.2922,0.191627,38.573,-404.364217,-404.352985,-404.35204,-404.402064,9
118521,CCCC(CC)CC#C,0.7222,95.24,-0.2575,0.0561,0.3136,0.22615,42.091,-352.336956,-352.325356,-352.324411,-352.374411,9
118522,CCCC(CC)CC#N,4.1016,90.03,-0.3096,0.0367,0.3463,0.215999,39.949,-368.446278,-368.435052,-368.434107,-368.483581,9
118523,CCCC(CO)CC#C,1.9067,88.81,-0.2531,0.0396,0.2927,0.203039,40.478,-388.261373,-388.2502,-388.249256,-388.298246,9
118524,CCCC(CO)CC#N,4.4253,83.48,-0.2673,0.0226,0.2899,0.192742,38.487,-404.369454,-404.358597,-404.357653,-404.406199,9
118525,CCCN(CC)CC#N,4.2219,87.22,-0.2267,0.0256,0.2523,0.204261,39.076,-384.473981,-384.462931,-384.461987,-384.51106,9
118526,CCN(CCO)CC#N,2.8107,79.62,-0.2321,0.0203,0.2524,0.180959,37.824,-420.392948,-420.382256,-420.381312,-420.429286,9
118527,CCOC(CC)CC#C,0.7794,88.66,-0.2382,0.0515,0.2897,0.201719,40.79,-388.260434,-388.248904,-388.24796,-388.298248,9
118528,CCOC(CC)CC#N,3.4693,83.58,-0.259,0.0324,0.2915,0.191549,38.643,-404.369756,-404.358598,-404.357654,-404.40753,9
118529,CCOC(CO)CC#C,2.1013,80.99,-0.2479,0.0555,0.3034,0.179054,38.755,-424.183901,-424.172963,-424.172019,-424.221102,9
118530,CCOC(CO)CC#N,3.6292,76.23,-0.2674,0.036,0.3035,0.168816,36.659,-440.293157,-440.282594,-440.281649,-440.330132,9
118531,CNC(COC)CC#N,4.3074,80.3,-0.2341,0.0375,0.2716,0.180921,37.629,-420.398182,-420.387198,-420.386254,-420.435408,9
118532,COC(CCO)CC#C,1.1957,81.54,-0.2423,0.0455,0.2878,0.178485,39.414,-424.175149,-424.163773,-424.162828,-424.213248,9
118533,COC(CCO)CC#N,2.5717,76.35,-0.261,0.026,0.287,0.168338,37.296,-440.283847,-440.272868,-440.271924,-440.321458,9
118534,COCC(CC#C)OC,1.1465,82.58,-0.2412,0.0554,0.2967,0.178157,38.891,-424.167629,-424.156287,-424.155342,-424.205512,9
118535,COCC(CC#N)OC,5.0418,77.37,-0.2601,0.0358,0.2959,0.167974,36.729,-440.275813,-440.264909,-440.263965,-440.312991,9
118536,COCC(CO)CC#C,2.3114,82.03,-0.2483,0.0517,0.3,0.178914,39.041,-424.17288,-424.161731,-424.160787,-424.209795,9
118537,COCC(CO)CC#N,5.0265,76.89,-0.2665,0.0377,0.3042,0.168811,36.824,-440.282306,-440.271599,-440.270655,-440.318954,9
118538,OCCC(CO)CC#C,1.0161,81.37,-0.2555,0.0372,0.2927,0.179588,39.207,-424.181263,-424.170283,-424.169339,-424.218072,9
118539,OCCC(CO)CC#N,3.7908,76.08,-0.2701,0.02,0.29,0.169272,37.22,-440.289175,-440.278515,-440.277571,-440.325829,9
118540,CCC(CCO)CC=O,2.7685,83.53,-0.249,-0.0207,0.2283,0.202276,39.724,-425.435098,-425.423496,-425.422551,-425.474187,9
118541,CCC(CCO)NC=O,2.5161,79.89,-0.2507,0.0303,0.281,0.192279,38.92,-441.512825,-441.501596,-441.500651,-441.550511,9
118542,CCC(CCO)OC=O,3.2178,76.56,-0.2705,0.0067,0.2771,0.179532,37.795,-461.387008,-461.376006,-461.375062,-461.424479,9
118543,CCC(COC)CC=O,3.0887,84.34,-0.2508,-0.0218,0.229,0.202078,39.15,-425.428928,-425.417453,-425.416509,-425.467308,9
118544,CCC(COC)NC=O,3.9223,81.09,-0.2465,0.0357,0.2822,0.192312,38.087,-441.507994,-441.496952,-441.496007,-441.545431,9
118545,CCC(COC)OC=O,3.0163,76.86,-0.2581,0.0054,0.2635,0.179305,37.145,-461.37743,-461.366532,-461.365588,-461.41493,9
118546,CCCC(CC)CC=O,2.7671,90.11,-0.2467,-0.0189,0.2278,0.226174,40.778,-389.514055,-389.502449,-389.501505,-389.552477,9
118547,CCCC(CC)NC=O,3.5276,87.29,-0.2481,0.0344,0.2825,0.215612,40.178,-405.592717,-405.581225,-405.58028,-405.631357,9
118548,CCCC(CC)OC=O,4.0029,84.0,-0.274,0.0118,0.2858,0.202841,39.062,-425.467599,-425.45633,-425.455386,-425.505445,9
118549,CCCC(CC=O)OC,3.4514,83.93,-0.2391,-0.0163,0.2228,0.201785,39.433,-425.429522,-425.41794,-425.416996,-425.468424,9
118550,CCCC(CO)CC=O,3.1034,83.78,-0.2515,-0.0223,0.2291,0.20288,39.384,-425.439496,-425.428202,-425.427258,-425.477269,9
118551,CCCC(CO)NC=O,3.9446,80.35,-0.2457,0.0363,0.282,0.192644,38.577,-441.515423,-441.504383,-441.503438,-441.552723,9
118552,CCCC(CO)OC=O,3.1887,76.89,-0.2756,0.001,0.2766,0.179825,37.364,-461.389318,-461.378522,-461.377577,-461.426591,9
118553,CCN(CCO)CC=O,1.8017,79.7,-0.2226,-0.0267,0.1959,0.191114,38.743,-441.464895,-441.45389,-441.452946,-441.501811,9
118554,CCOC(CC)CC=O,2.5141,84.08,-0.2417,-0.0209,0.2208,0.201805,39.475,-425.437044,-425.425544,-425.4246,-425.475769,9
118555,CCOC(CO)CC=O,3.4745,76.92,-0.2428,-0.0195,0.2233,0.178947,37.62,-461.361995,-461.35105,-461.350106,-461.399815,9
118556,COC(CCO)CC=O,2.1507,76.75,-0.2462,-0.0275,0.2187,0.178606,38.093,-461.351139,-461.339803,-461.338859,-461.389773,9
118557,COCC(CC=O)OC,3.4436,77.73,-0.2413,-0.0186,0.2228,0.178092,37.689,-461.345995,-461.334702,-461.333758,-461.38406,9
118558,COCC(CO)CC=O,3.7074,77.28,-0.2546,-0.0245,0.2301,0.179133,37.592,-461.353846,-461.342844,-461.3419,-461.391154,9
118559,COCC(CO)NC=O,2.8282,73.37,-0.2476,0.0317,0.2793,0.169955,35.835,-477.43395,-477.423678,-477.422734,-477.470217,9
118560,COCC(CO)OC=N,4.4571,74.39,-0.2464,0.0349,0.2813,0.169306,36.066,-477.395942,-477.385602,-477.384658,-477.432028,9
118561,COCC(CO)OC=O,5.5664,69.78,-0.2569,0.0177,0.2746,0.156826,35.227,-497.299335,-497.289087,-497.288143,-497.335412,9
118562,OCCC(CO)CC=O,2.8287,76.43,-0.2532,-0.0238,0.2294,0.179481,38.097,-461.359195,-461.348125,-461.347181,-461.396753,9
118563,OCCC(CO)NC=O,3.1204,73.0,-0.2484,0.0332,0.2815,0.169333,37.258,-477.435538,-477.424759,-477.423815,-477.472501,9
118564,OCCC(CO)OC=N,2.3506,74.24,-0.2589,0.0125,0.2714,0.168692,37.061,-477.40593,-477.395206,-477.394262,-477.44313,9
118565,OCCC(CO)OC=O,2.0708,69.55,-0.2696,-0.0043,0.2653,0.156453,36.105,-497.308738,-497.298183,-497.297238,-497.345793,9
118566,CCC(CCO)CCO,2.1931,86.12,-0.261,0.0784,0.3393,0.226466,42.183,-426.619146,-426.607065,-426.606121,-426.657878,9
118567,CCC(CCO)COC,1.5398,87.01,-0.2509,0.0786,0.3295,0.226249,41.612,-426.614495,-426.602506,-426.601562,-426.653016,9
118568,CCC(COC)COC,2.0654,87.94,-0.2507,0.0839,0.3346,0.225908,41.07,-426.607755,-426.595805,-426.594861,-426.646144,9
118569,CCCC(CC)CCC,0.0659,100.63,-0.2928,0.0911,0.384,0.273328,44.72,-354.779166,-354.766692,-354.765748,-354.818016,9
118570,CCCC(CC)CCO,1.3531,93.36,-0.2608,0.081,0.3418,0.249825,43.478,-390.699244,-390.686936,-390.685992,-390.738154,9
118571,CCCC(CC)COC,1.0755,94.4,-0.2515,0.0863,0.3378,0.24961,42.894,-390.693357,-390.68114,-390.680196,-390.732035,9
118572,CCCC(CC)OCC,0.8985,93.84,-0.2406,0.0847,0.3253,0.249179,43.26,-390.703106,-390.69083,-390.689886,-390.741928,9
118573,CCCC(CCC)OC,0.9951,93.91,-0.242,0.0859,0.3279,0.249403,43.152,-390.697541,-390.685268,-390.684324,-390.735966,9
118574,CCCC(CCO)OC,1.2276,86.36,-0.2438,0.0784,0.3222,0.226084,41.874,-426.617813,-426.605776,-426.604832,-426.656141,9
118575,CCCC(CCC)CO,1.329,93.62,-0.261,0.0788,0.3398,0.249937,43.447,-390.701667,-390.689404,-390.68846,-390.740378,9
118576,CCCC(CO)CCO,1.3789,86.33,-0.2573,0.0779,0.3352,0.226443,42.208,-426.621519,-426.609432,-426.608488,-426.660208,9
118577,CCCC(CO)COC,2.9501,87.07,-0.2453,0.0785,0.3238,0.226968,41.019,-426.620594,-426.608974,-426.60803,-426.65833,9
118578,CCCC(CO)OCC,2.1683,86.48,-0.2476,0.0748,0.3223,0.226412,41.348,-426.628153,-426.616439,-426.615495,-426.66633,9
118579,CCCC(COC)OC,1.2267,87.74,-0.2404,0.0881,0.3285,0.225667,41.337,-426.612246,-426.600246,-426.599302,-426.650569,9
118580,CCOC(CC)CCO,1.905,86.58,-0.2446,0.0813,0.3259,0.225892,41.959,-426.62122,-426.609186,-426.608242,-426.659907,9
118581,CCOC(CC)COC,1.2107,87.7,-0.2392,0.0885,0.3277,0.225476,41.474,-426.617671,-426.605671,-426.604727,-426.656112,9
118582,CCOC(CO)CCO,2.2291,79.02,-0.2473,0.0703,0.3175,0.203104,40.092,-462.548417,-462.536944,-462.536,-462.586323,9
118583,CCOC(CO)COC,1.9597,79.23,-0.2446,0.0755,0.3201,0.203475,39.054,-462.539184,-462.528081,-462.527136,-462.576187,9
118584,COC(CCO)CCO,1.4462,78.84,-0.2451,0.0712,0.3162,0.202747,40.604,-462.537858,-462.526053,-462.525109,-462.576088,9
118585,COCC(CCO)OC,2.0415,80.17,-0.2427,0.0811,0.3238,0.202331,40.089,-462.532604,-462.52082,-462.519876,-462.570834,9
118586,COCC(CO)CCO,1.4867,79.45,-0.254,0.0706,0.3246,0.203115,40.225,-462.538038,-462.526402,-462.525458,-462.576048,9
118587,COCC(CO)COC,3.8907,80.57,-0.245,0.0755,0.3205,0.203263,39.224,-462.533915,-462.52257,-462.521625,-462.571247,9
118588,COCC(COC)OC,0.9095,81.09,-0.2427,0.0832,0.3259,0.201934,39.585,-462.524195,-462.512417,-462.511472,-462.562446,9
118589,C(CO)C(CCO)CO,2.1036,79.12,-0.2581,0.0739,0.332,0.203038,40.916,-462.541495,-462.529634,-462.52869,-462.58,9
118590,CCCC(=NC)NC=O,2.9963,85.02,-0.2496,-0.0197,0.2299,0.180648,37.428,-420.443836,-420.433114,-420.43217,-420.480469,9
118591,CCNC(=NC)NC=O,1.9006,82.68,-0.2117,-0.0122,0.1995,0.169524,36.999,-436.504015,-436.493268,-436.492324,-436.541019,9
118592,CCOC(=NC)NC=O,2.721,78.53,-0.2449,-0.0097,0.2352,0.156892,35.803,-456.374028,-456.363436,-456.362491,-456.411402,9
118593,CN=C(CCO)NC=O,3.7321,77.74,-0.2526,-0.0218,0.2308,0.157191,36.183,-456.363767,-456.353246,-456.352302,-456.400213,9
118594,CN=C(COC)NC=O,2.647,78.92,-0.2487,-0.0223,0.2264,0.156631,35.675,-456.349785,-456.339295,-456.33835,-456.386244,9
118595,CCCC(CC=O)C#C,2.7548,85.99,-0.2454,-0.0222,0.2232,0.178636,38.349,-387.073811,-387.062839,-387.061895,-387.111149,9
118596,CCCC(CC=O)C#N,3.6424,80.87,-0.2621,-0.0366,0.2255,0.168357,36.303,-403.181117,-403.170477,-403.169532,-403.218358,9
118597,CCCC(NC=O)C#C,3.2377,83.34,-0.2535,0.0197,0.2733,0.168418,37.504,-403.145798,-403.135149,-403.134204,-403.182609,9
118598,CCCC(NC=O)C#N,3.8573,78.11,-0.2738,0.0018,0.2756,0.158005,35.504,-419.252233,-419.241906,-419.240962,-419.289006,9
118599,CCCC(OC=N)C#C,3.1128,84.73,-0.2654,0.0171,0.2825,0.167655,37.447,-403.114413,-403.103676,-403.102732,-403.151406,9
118600,CCCC(OC=N)C#N,3.6155,79.68,-0.2846,-0.0012,0.2834,0.157241,35.474,-419.219124,-419.20872,-419.207776,-419.256013,9
118601,CCCC(OC=O)C#C,3.8364,79.98,-0.2768,-0.0008,0.2759,0.155413,36.439,-423.017368,-423.006824,-423.005879,-423.054274,9
118602,CCCC(OC=O)C#N,4.4572,75.04,-0.2985,-0.0198,0.2787,0.144982,34.464,-439.120926,-439.110718,-439.109773,-439.157856,9
118603,CCNC(CC=O)C#N,2.756,77.57,-0.2452,-0.0467,0.1985,0.157157,35.408,-419.221239,-419.210989,-419.210044,-419.257358,9
118604,CCOC(CC=O)C#C,3.1684,79.65,-0.248,-0.0258,0.2222,0.15443,36.819,-422.991648,-422.980932,-422.979988,-423.028847,9
118605,CCOC(CC=O)C#N,3.0437,74.53,-0.2643,-0.041,0.2233,0.143995,34.889,-439.097015,-439.086599,-439.085655,-439.13418,9
118606,CNCC(NC=O)C#N,3.0549,75.07,-0.2371,0.004,0.241,0.146953,34.648,-435.287047,-435.276946,-435.276002,-435.32301,9
118607,CNCC(OC=N)C#N,3.5525,75.97,-0.2417,-0.0013,0.2404,0.146168,34.773,-435.252471,-435.242178,-435.241234,-435.289372,9
118608,CNCC(OC=O)C#N,5.1592,71.44,-0.2515,-0.0179,0.2336,0.133738,33.832,-455.153459,-455.143281,-455.142337,-455.190621,9
118609,COCC(CC=O)C#C,3.0513,79.44,-0.2478,-0.0241,0.2237,0.154683,36.609,-422.984937,-422.974161,-422.973217,-423.022248,9
118610,COCC(CC=O)C#N,4.3553,74.38,-0.2651,-0.0384,0.2267,0.144404,34.576,-439.091987,-439.081543,-439.080599,-439.129197,9
118611,COCC(NC=O)C#C,3.7275,76.69,-0.2521,0.0237,0.2758,0.144713,35.548,-439.058884,-439.048517,-439.047573,-439.095649,9
118612,COCC(NC=O)C#N,5.0829,71.67,-0.2721,0.0055,0.2776,0.134444,33.477,-455.165392,-455.155422,-455.154478,-455.201795,9
118613,COCC(OC=N)C#C,2.5829,76.73,-0.2568,0.0126,0.2694,0.143923,35.592,-439.022976,-439.012511,-439.011567,-439.059895,9
118614,COCC(OC=N)C#N,3.55,71.91,-0.2742,-0.0052,0.269,0.133423,33.681,-455.127215,-455.117058,-455.116114,-455.163987,9
118615,COCC(OC=O)C#C,2.8212,72.16,-0.2636,-0.0059,0.2577,0.131623,34.603,-458.925592,-458.915285,-458.914341,-458.962591,9
118616,COCC(OC=O)C#N,3.9656,67.54,-0.2811,-0.025,0.2561,0.121088,32.697,-475.028641,-475.018644,-475.017699,-475.065671,9
118617,OCCC(CC=O)C#C,3.1626,78.56,-0.2472,-0.0239,0.2233,0.155129,37.12,-422.993285,-422.982493,-422.981549,-423.03054,9
118618,OCCC(CC=O)C#N,3.0433,73.5,-0.264,-0.0384,0.2255,0.144824,35.072,-439.100227,-439.089772,-439.088828,-439.137361,9
118619,OCCC(NC=O)C#C,2.2999,75.86,-0.2566,0.0166,0.2732,0.144953,36.274,-439.065485,-439.055049,-439.054105,-439.101951,9
118620,OCCC(NC=O)C#N,3.5816,70.71,-0.2768,-0.0017,0.2751,0.134539,34.255,-455.171234,-455.161109,-455.160165,-455.207852,9
118621,OCCC(OC=N)C#C,2.588,77.21,-0.2661,0.0133,0.2795,0.144308,36.184,-439.033973,-439.023473,-439.022529,-439.07078,9
118622,OCCC(OC=N)C#N,2.2042,72.32,-0.2826,-0.0051,0.2775,0.133867,34.216,-455.138066,-455.127905,-455.126961,-455.174731,9
118623,OCCC(OC=O)C#C,2.9086,72.51,-0.2727,-0.0051,0.2677,0.132036,35.193,-458.936599,-458.926282,-458.925338,-458.97328,9
118624,OCCC(OC=O)C#N,2.8715,67.73,-0.2901,-0.0246,0.2655,0.12157,33.232,-475.039488,-475.029515,-475.028571,-475.076068,9
118625,CCCC(CC=O)C=O,3.4095,81.13,-0.2568,-0.0382,0.2186,0.178281,37.302,-424.250224,-424.239179,-424.238234,-424.288465,9
118626,CCCC(NC=O)C=O,2.068,77.8,-0.2572,-0.0398,0.2175,0.168774,35.908,-440.328607,-440.318251,-440.317306,-440.365086,9
118627,CCCC(OC=N)C=O,4.2445,79.73,-0.2538,-0.0388,0.215,0.167661,36.191,-440.293382,-440.282859,-440.281915,-440.330087,9
118628,CCCC(OC=O)C=O,5.3394,74.87,-0.2711,-0.0465,0.2247,0.155472,35.181,-460.196526,-460.186201,-460.185257,-460.233001,9
118629,CCCN(CC=O)C=O,3.7604,78.37,-0.2475,-0.0355,0.212,0.168234,35.842,-440.320051,-440.30953,-440.308586,-440.357408,9
118630,CCOC(CC=O)C=O,3.485,75.0,-0.2467,-0.0435,0.2032,0.154099,35.836,-460.170108,-460.159315,-460.158371,-460.208166,9
118631,COCC(CC=O)C=O,4.1687,74.08,-0.2488,-0.0348,0.214,0.154822,35.397,-460.164984,-460.154227,-460.153283,-460.202922,9
118632,COCC(NC=O)C=O,2.1392,70.77,-0.2552,-0.0368,0.2184,0.144888,34.111,-476.242123,-476.232005,-476.23106,-476.278569,9
118633,COCC(OC=N)C=O,3.5851,71.65,-0.2561,-0.0374,0.2187,0.14406,34.361,-476.203581,-476.193377,-476.192433,-476.240046,9
118634,COCC(OC=O)C=O,4.4706,66.96,-0.2687,-0.045,0.2237,0.131849,33.354,-496.106475,-496.096466,-496.095522,-496.142706,9
118635,OCCC(CC=O)C=O,2.8534,73.91,-0.2587,-0.0409,0.2178,0.154844,36.027,-460.169824,-460.158992,-460.158048,-460.207894,9
118636,OCCC(NC=O)C=O,0.6833,70.43,-0.2609,-0.0425,0.2184,0.145323,34.648,-476.249124,-476.238997,-476.238053,-476.285317,9
118637,OCCC(OC=N)C=O,2.826,72.5,-0.2564,-0.0424,0.214,0.144337,34.918,-476.213179,-476.202907,-476.201963,-476.249668,9
118638,OCCC(OC=O)C=O,3.8853,67.71,-0.2713,-0.0501,0.2212,0.132133,33.909,-496.116025,-496.105954,-496.105009,-496.152278,9
118639,C(CO)N(CC=O)C=O,4.1327,71.09,-0.2464,-0.0346,0.2118,0.144666,34.537,-476.240648,-476.230371,-476.229427,-476.277798,9
118640,CCCC(CCC)C#C,0.4798,95.99,-0.2581,0.0538,0.3119,0.226125,42.097,-352.340918,-352.329227,-352.328283,-352.378388,9
118641,CCCC(CCC)C#N,3.7872,90.75,-0.3077,0.0356,0.3433,0.215972,39.982,-368.450438,-368.439091,-368.438147,-368.487823,9
118642,CCCC(CCO)C#C,1.0472,88.6,-0.2572,0.0512,0.3084,0.202678,40.854,-388.260698,-388.249187,-388.248242,-388.298092,9
118643,CCCC(CCO)C#N,2.9681,83.43,-0.2739,0.0326,0.3065,0.192484,38.752,-404.36989,-404.358721,-404.357777,-404.407182,9
118644,CCCC(COC)C#C,1.3447,89.41,-0.2526,0.0553,0.3079,0.202219,40.337,-388.252415,-388.240908,-388.239964,-388.289959,9
118645,CCCC(COC)C#N,4.428,84.27,-0.2689,0.0367,0.3056,0.192072,38.236,-404.361675,-404.350526,-404.349582,-404.399069,9
118646,CCCC(NCC)C#N,4.9256,87.68,-0.2358,0.038,0.2738,0.204323,39.645,-384.481379,-384.470061,-384.469116,-384.519117,9
118647,CCCC(OCC)C#C,0.745,89.7,-0.2601,0.041,0.3012,0.201978,40.531,-388.259213,-388.247752,-388.246808,-388.296756,9
118648,CCCC(OCC)C#N,3.5026,84.54,-0.2817,0.0217,0.3034,0.191666,38.536,-404.366743,-404.355608,-404.354664,-404.404168,9
118649,CCNC(CCO)C#N,5.6225,80.67,-0.2319,0.0387,0.2706,0.181335,37.84,-420.408056,-420.39728,-420.396336,-420.444747,9
118650,CCNC(CNC)C#N,4.6779,85.19,-0.2328,0.0338,0.2666,0.193667,38.295,-400.522883,-400.511926,-400.510982,-400.559821,9
118651,CCNC(COC)C#N,3.7337,80.54,-0.2373,0.0298,0.2671,0.180828,37.614,-420.395094,-420.384085,-420.383141,-420.43258,9
118652,CCOC(CCO)C#C,1.5962,82.16,-0.2571,0.0357,0.2927,0.1787,39.239,-424.179115,-424.167911,-424.166967,-424.216415,9
118653,CCOC(CCO)C#N,3.0275,77.13,-0.2746,0.0161,0.2907,0.168337,37.26,-440.286022,-440.27514,-440.274195,-440.323209,9
118654,CCOC(CNC)C#N,2.8026,81.3,-0.2339,0.0155,0.2493,0.180622,37.687,-420.400772,-420.389742,-420.388798,-420.438053,9
118655,CCOC(COC)C#C,1.5361,81.77,-0.2467,0.0379,0.2846,0.178416,38.611,-424.168106,-424.157002,-424.156058,-424.205242,9
118656,CCOC(COC)C#N,4.1585,76.82,-0.2646,0.0185,0.2831,0.168038,36.671,-440.275042,-440.264249,-440.263305,-440.312032,9
118657,COCC(CCO)C#C,0.1537,82.05,-0.2537,0.0527,0.3064,0.178759,39.104,-424.172249,-424.160921,-424.159977,-424.209702,9
118658,COCC(CCO)C#N,3.3767,76.97,-0.2701,0.0336,0.3037,0.168576,37.009,-440.281178,-440.270207,-440.269263,-440.318481,9
118659,COCC(COC)C#C,2.3555,82.83,-0.2517,0.0569,0.3086,0.178244,38.595,-424.162889,-424.151545,-424.150601,-424.200593,9
118660,COCC(COC)C#N,5.1922,77.78,-0.268,0.0381,0.306,0.168075,36.517,-440.271894,-440.260905,-440.259961,-440.309443,9
118661,C#CC(CCO)CCO,2.3251,81.23,-0.2574,0.0484,0.3058,0.179198,39.622,-424.18036,-424.169026,-424.168081,-424.217679,9
118662,C(CO)C(CCO)C#N,2.5955,76.14,-0.2746,0.0295,0.3041,0.168965,37.527,-440.289214,-440.27822,-440.277276,-440.326426,9
118663,CCCC(CCC)C=O,2.5797,90.84,-0.2445,-0.0179,0.2266,0.225913,40.978,-389.518278,-389.50649,-389.505546,-389.55688,9
118664,CCCC(CCO)C=O,1.425,83.63,-0.2475,-0.0208,0.2267,0.202455,39.728,-425.438261,-425.426674,-425.42573,-425.47671,9
118665,CCCC(COC)C=O,3.5233,84.46,-0.2437,-0.0156,0.2281,0.202129,39.207,-425.431321,-425.419815,-425.418871,-425.469447,9
118666,CCCC(OCC)C=O,2.1566,84.54,-0.2414,-0.0282,0.2133,0.201754,39.471,-425.438287,-425.426799,-425.425855,-425.476503,9
118667,CCCN(CCC)C=O,3.8051,88.08,-0.2358,0.034,0.2698,0.215962,39.547,-405.587677,-405.576358,-405.575414,-405.625621,9
118668,CCCN(CCO)C=O,5.4019,80.84,-0.2445,0.0135,0.258,0.193514,37.245,-441.512203,-441.501716,-441.500772,-441.54878,9
118669,CCOC(CCO)C=O,2.8407,77.32,-0.2436,-0.0322,0.2114,0.178423,38.207,-461.358063,-461.346817,-461.345872,-461.396084,9
118670,CCOC(COC)C=O,3.202,76.61,-0.2419,-0.0287,0.2132,0.178169,37.628,-461.347407,-461.336261,-461.335317,-461.385129,9
118671,COCC(CCO)C=O,2.3156,77.15,-0.2469,-0.0187,0.2282,0.178688,37.962,-461.351383,-461.340065,-461.339121,-461.3894,9
118672,COCC(COC)C=O,4.5668,78.09,-0.2423,-0.0127,0.2296,0.1782,37.436,-461.342248,-461.330966,-461.330022,-461.380175,9
118673,C(CO)C(CCO)C=O,0.861,76.46,-0.2505,-0.0238,0.2268,0.179004,38.468,-461.358094,-461.346715,-461.345771,-461.396371,9
118674,C(CO)N(CCO)C=O,4.3285,73.1,-0.2501,0.0047,0.2548,0.170111,35.888,-477.433169,-477.422994,-477.422049,-477.469651,9
118675,CC1(CCO)C(O)C1O,0.7038,75.0,-0.2285,0.054,0.2825,0.179535,39.07,-461.329348,-461.318556,-461.317612,-461.365306,9
118676,CC1C(C)C1(C)CCO,1.3737,89.61,-0.2512,0.0781,0.3293,0.226332,42.056,-389.482258,-389.470675,-389.469731,-389.518885,9
118677,CC1C(C)C1(O)CCO,0.5627,82.41,-0.2473,0.0599,0.3072,0.202678,40.857,-425.411482,-425.400158,-425.399214,-425.447928,9
118678,CC1C(O)C1(C)CCO,2.0874,82.36,-0.2396,0.0669,0.3066,0.202741,40.773,-425.4066,-425.395263,-425.394319,-425.443154,9
118679,CC1C(O)C1(O)CCO,2.2123,75.19,-0.2329,0.0545,0.2874,0.17938,39.136,-461.336534,-461.325717,-461.324773,-461.372496,9
118680,CC1N(C)C1(C)CCO,2.0445,86.19,-0.2139,0.0762,0.2902,0.214353,41.311,-405.51795,-405.506457,-405.505513,-405.554705,9
118681,CCCC1(C)C(C)C1C,0.0553,96.67,-0.2483,0.0789,0.3272,0.249933,43.244,-353.561457,-353.549749,-353.548805,-353.598016,9
118682,CCCC1(C)C(C)C1O,1.2873,89.51,-0.2368,0.0605,0.2973,0.226224,42.009,-389.486347,-389.474868,-389.473923,-389.52299,9
118683,CCCC1(C)C(C)N1C,1.2085,93.45,-0.2087,0.0779,0.2866,0.237926,42.502,-369.595669,-369.584104,-369.58316,-369.632127,9
118684,CCCC1(C)C(O)C1O,1.9409,82.2,-0.2271,0.0556,0.2827,0.203323,40.168,-425.409499,-425.398702,-425.397758,-425.445049,9
118685,CCCC1(O)C(C)C1C,1.3763,89.45,-0.2405,0.0744,0.3149,0.226039,42.196,-389.488665,-389.47716,-389.476216,-389.525182,9
118686,CCCC1(O)C(C)C1O,1.2268,82.47,-0.2408,0.0697,0.3105,0.202545,40.827,-425.413137,-425.401981,-425.401036,-425.44939,9
118687,CCCC1(O)C(O)C1O,1.0756,75.01,-0.2244,0.0505,0.2748,0.179381,39.148,-461.334511,-461.323906,-461.322962,-461.370109,9
118688,CCOC1(C)C(C)C1C,0.9525,90.0,-0.2321,0.0795,0.3116,0.225787,41.728,-389.484613,-389.47321,-389.472265,-389.520813,9
118689,CCOC1(C)C(C)C1O,1.7439,82.75,-0.2221,0.0692,0.2913,0.202398,40.26,-425.407325,-425.396232,-425.395287,-425.443467,9
118690,CCOC1(C)C(O)C1O,1.7279,75.17,-0.2269,0.0667,0.2936,0.179557,38.195,-461.333789,-461.323472,-461.322528,-461.368868,9
118691,COCC1(C)C(C)C1C,0.9415,90.48,-0.248,0.079,0.327,0.22613,41.429,-389.47633,-389.464867,-389.463923,-389.512769,9
118692,COCC1(C)C(C)C1O,1.6484,83.46,-0.2423,0.0733,0.3156,0.202485,40.163,-425.39997,-425.388777,-425.387833,-425.436264,9
118693,COCC1(C)C(C)N1C,2.1625,87.3,-0.2117,0.0763,0.2879,0.213959,40.764,-405.510234,-405.498829,-405.497885,-405.546684,9
118694,COCC1(C)C(O)C1O,1.3316,76.04,-0.232,0.0546,0.2866,0.179398,38.369,-461.322411,-461.311815,-461.31087,-461.358065,9
118695,COCC1(O)C(C)C1C,1.8757,83.32,-0.2331,0.0777,0.3108,0.202712,40.068,-425.403878,-425.392797,-425.391852,-425.440023,9
118696,COCC1(O)C(C)C1O,1.5963,76.24,-0.2348,0.0702,0.305,0.179187,38.703,-461.327447,-461.316732,-461.315788,-461.36319,9
118697,COCC1(O)C(O)C1O,2.099,68.84,-0.2355,0.0492,0.2848,0.155828,37.092,-497.24803,-497.237798,-497.236854,-497.283315,9
118698,OCCC1(O)C(O)C1O,3.5006,67.67,-0.236,0.0433,0.2793,0.156043,37.793,-497.254038,-497.243714,-497.24277,-497.289433,9
118699,CC1(CCO)C2CC1C2,1.3072,85.95,-0.2618,0.08,0.3419,0.206132,35.84,-388.226887,-388.21767,-388.216726,-388.260871,9
118700,CC1(CCO)C2CC1O2,1.8437,78.54,-0.2397,0.0782,0.3179,0.181191,34.961,-424.145322,-424.136072,-424.135128,-424.179809,9
118701,CCCC1(C)C2CC1C2,0.1202,93.22,-0.2771,0.0867,0.3638,0.229517,37.12,-352.306763,-352.297312,-352.296368,-352.340972,9
118702,CCCC1(C)C2CC1O2,1.9295,85.64,-0.2334,0.0837,0.3171,0.204526,36.222,-388.224577,-388.215135,-388.214191,-388.259151,9
118703,CCCC1(O)C2CC1C2,1.278,86.27,-0.2539,0.0733,0.3271,0.205719,35.991,-388.242171,-388.232989,-388.232045,-388.276114,9
118704,CCCC1(O)C2CC1O2,1.7127,78.63,-0.2523,0.0768,0.3291,0.181606,34.336,-424.160956,-424.152126,-424.151182,-424.194729,9
118705,CCOC1(C)C2CC1C2,0.9573,86.59,-0.2462,0.091,0.3372,0.205054,35.808,-388.236119,-388.226775,-388.225831,-388.270621,9
118706,CCOC1(C)C2CC1O2,1.8665,79.21,-0.2319,0.0807,0.3126,0.180243,34.833,-424.151551,-424.142315,-424.141371,-424.186041,9
118707,COCC1(C)C2CC1C2,0.9394,87.18,-0.2502,0.0847,0.335,0.205626,35.372,-388.221432,-388.212158,-388.211214,-388.255738,9
118708,COCC1(C)C2CC1O2,2.6167,79.61,-0.2357,0.0797,0.3154,0.180778,34.407,-424.138201,-424.129017,-424.128072,-424.172532,9
118709,COCC1(C)C2CN1C2,1.2076,83.59,-0.2244,0.0749,0.2993,0.193941,34.631,-404.245952,-404.236729,-404.235785,-404.280379,9
118710,COCC1(O)C2CC1C2,0.9719,79.69,-0.2475,0.0767,0.3242,0.181638,34.341,-424.151824,-424.14267,-424.141726,-424.186349,9
118711,COCC1(O)C2CC1O2,2.0053,72.43,-0.2526,0.0684,0.321,0.15764,32.635,-460.070997,-460.062293,-460.061349,-460.105397,9
118712,OCCC1(O)C2CC1C2,0.4279,78.95,-0.2549,0.0735,0.3284,0.182313,34.718,-424.162461,-424.153491,-424.152547,-424.196291,9
118713,OCCC1(O)C2CC1O2,1.18,71.22,-0.252,0.0727,0.3247,0.158302,33.046,-460.081335,-460.072745,-460.071801,-460.114956,9
118714,CC1(CCO)C2CCC12,1.2669,85.95,-0.2482,0.0805,0.3287,0.205355,36.84,-388.256633,-388.246948,-388.246004,-388.291111,9
118715,CC1(CCO)C2CCN12,2.2029,82.11,-0.2256,0.0829,0.3085,0.193996,35.898,-404.29775,-404.288291,-404.287347,-404.332021,9
118716,CC1(CCO)C2COC12,0.8554,78.67,-0.2309,0.0761,0.307,0.181197,35.307,-424.172493,-424.162972,-424.162028,-424.207134,9
118717,CCCC1(C)C2CCC12,0.1907,92.82,-0.2452,0.0853,0.3305,0.228717,38.107,-352.336604,-352.326702,-352.325758,-352.371427,9
118718,CCCC1(C)C2COC12,1.5909,85.74,-0.2285,0.0793,0.3078,0.204528,36.582,-388.252608,-388.242819,-388.241874,-388.288447,9
118719,CCCC1(O)C2CCC12,1.3271,85.57,-0.241,0.0722,0.3131,0.204999,37.013,-388.261757,-388.252124,-388.25118,-388.296235,9
118720,CCCC1(O)C2COC12,0.5996,78.5,-0.2252,0.0675,0.2928,0.180974,35.394,-424.176563,-424.167161,-424.166216,-424.21107,9
118721,CCOC1(C)C2CCC12,1.0083,86.03,-0.2367,0.0861,0.3228,0.204673,36.6,-388.260928,-388.251299,-388.250355,-388.295318,9
118722,CCOC1(C)C2COC12,1.4102,78.92,-0.2247,0.0735,0.2981,0.180551,35.059,-424.174629,-424.165219,-424.164275,-424.208954,9
118723,COCC1(C)C2CCC12,0.8303,86.69,-0.249,0.0839,0.3329,0.205052,36.241,-388.250528,-388.240895,-388.239951,-388.28515,9
118724,COCC1(C)C2CCN12,2.4465,83.03,-0.2253,0.0767,0.302,0.193325,35.441,-404.289191,-404.279695,-404.278751,-404.323662,9
118725,COCC1(C)C2COC12,1.7553,79.58,-0.2319,0.0811,0.3131,0.180916,34.739,-424.166037,-424.156604,-424.15566,-424.200541,9
118726,COCC1(O)C2CCC12,1.7919,79.44,-0.2361,0.0786,0.3146,0.181592,34.935,-424.176506,-424.167269,-424.166324,-424.210628,9
118727,COCC1(O)C2COC12,1.54,72.25,-0.2216,0.0756,0.2972,0.157525,33.342,-460.091106,-460.082091,-460.081147,-460.125174,9
118728,OCCC1(O)C2CCC12,2.1489,78.18,-0.2324,0.0744,0.3068,0.181473,35.923,-424.180788,-424.171256,-424.170312,-424.215317,9
118729,OCCC1(O)C2COC12,1.1874,70.94,-0.2324,0.0607,0.2931,0.157628,34.102,-460.096341,-460.087191,-460.086246,-460.130649,9
118730,CC1(CCO)CC(=N)O1,1.5159,76.84,-0.2603,0.0281,0.2883,0.169394,35.748,-440.289412,-440.279729,-440.278785,-440.324331,9
118731,CC1(CC(=O)C1)CCO,3.3057,79.23,-0.2398,-0.0178,0.2221,0.179699,36.971,-424.233102,-424.223084,-424.22214,-424.268637,9
118732,CC1(CCO)CC(=O)N1,4.4655,76.26,-0.2455,0.0376,0.2832,0.169161,36.33,-440.307464,-440.297532,-440.296587,-440.342835,9
118733,CC1(CCO)CC(=O)O1,2.9872,71.7,-0.2717,0.0107,0.2824,0.157373,34.738,-460.194226,-460.18472,-460.183776,-460.228996,9
118734,CCCC1(C)CC(=N)O1,3.0331,84.39,-0.2564,0.0329,0.2892,0.192737,37.01,-404.369769,-404.359839,-404.358895,-404.404921,9
118735,CCCC1(CC(=O)C1)C,3.0311,86.5,-0.238,-0.0162,0.2219,0.203037,38.28,-388.31356,-388.303292,-388.302348,-388.349394,9
118736,CCCC1(C)CC(=O)N1,4.0632,83.45,-0.2435,0.0396,0.2831,0.192643,37.586,-404.388305,-404.378169,-404.377225,-404.423799,9
118737,CCCC1(C)CC(=O)O1,4.2524,79.2,-0.2688,0.0156,0.2845,0.180706,36.006,-424.274696,-424.264938,-424.263994,-424.309709,9
118738,CCCC1(CC(=O)C1)O,1.8622,79.33,-0.2404,-0.0241,0.2163,0.179207,37.261,-424.240529,-424.230518,-424.229574,-424.27598,9
118739,CCOC1(CC(=O)C1)C,3.1145,80.04,-0.2399,-0.0188,0.2211,0.178924,36.853,-424.235992,-424.226036,-424.225092,-424.271321,9
118740,COCC1(C)CC(=N)O1,3.2819,78.13,-0.2575,0.0312,0.2887,0.168778,35.256,-440.281767,-440.272056,-440.271112,-440.316758,9
118741,CC1(CC(=O)C1)COC,3.0024,80.16,-0.2392,-0.0171,0.222,0.179274,36.494,-424.229064,-424.21906,-424.218115,-424.264598,9
118742,COCC1(C)CC(=O)N1,4.2131,77.04,-0.2446,0.0376,0.2823,0.168996,35.69,-440.303366,-440.293541,-440.292596,-440.338536,9
118743,COCC1(C)CC(=O)O1,3.0573,71.96,-0.2625,0.0096,0.2721,0.157022,34.243,-460.18621,-460.176715,-460.175771,-460.221021,9
118744,COCC1(CC(=O)C1)O,3.6213,73.03,-0.2392,-0.0193,0.2199,0.155889,35.094,-460.158176,-460.148572,-460.147628,-460.193264,9
118745,C1C(=O)CC1(CCO)O,4.4251,72.13,-0.233,-0.0149,0.2181,0.156792,35.114,-460.167179,-460.157903,-460.156959,-460.201635,9
118746,CC1(CCO)CC(O)C1,2.5636,81.77,-0.2545,0.0729,0.3274,0.204009,39.062,-425.410114,-425.399725,-425.398781,-425.445456,9
118747,CC1CC(C)(CCO)C1,1.3959,89.4,-0.261,0.08,0.3409,0.227334,40.316,-389.486061,-389.475325,-389.474381,-389.521861,9
118748,CC1CC(C)(CCO)O1,0.9307,82.21,-0.2412,0.0781,0.3194,0.203468,38.8,-425.418826,-425.408288,-425.407343,-425.454722,9
118749,CC1CC(O)(CCO)C1,2.2498,81.53,-0.2483,0.0663,0.3146,0.203719,39.239,-425.414383,-425.403907,-425.402963,-425.449915,9
118750,CCCC1(C)CC(C)C1,0.1119,96.68,-0.2723,0.0811,0.3534,0.250688,41.6,-353.566252,-353.555278,-353.554333,-353.602288,9
118751,CCCC1(C)CC(C)O1,1.3918,89.51,-0.2382,0.0822,0.3204,0.22692,40.031,-389.499006,-389.488287,-389.487342,-389.534964,9
118752,CCCC1(C)CC(O)C1,1.5697,88.96,-0.2536,0.0742,0.3278,0.22726,40.399,-389.490844,-389.480158,-389.479214,-389.526602,9
118753,CCCC1(O)CC(C)C1,1.3081,89.73,-0.2506,0.0722,0.3228,0.22697,40.516,-389.495241,-389.484488,-389.483544,-389.53109,9
118754,CCCC1(O)CC(O)C1,0.415,82.07,-0.2472,0.075,0.3222,0.203778,39.122,-425.419335,-425.409006,-425.408062,-425.454467,9
118755,CCCC1(CN(C1)C)O,1.9459,86.91,-0.2061,0.0685,0.2746,0.215094,39.519,-405.527089,-405.516353,-405.515409,-405.563057,9
118756,CCOC1(C)CC(C)C1,0.9946,90.2,-0.2397,0.0843,0.324,0.226662,40.151,-389.490456,-389.479771,-389.478827,-389.526149,9
118757,CCOC1(C)CC(O)C1,2.5298,82.52,-0.2456,0.0764,0.3219,0.203595,38.509,-425.414691,-425.404592,-425.403648,-425.449552,9
118758,CCOC1(CN(C1)C)C,1.4896,87.71,-0.2051,0.0828,0.288,0.214761,39.148,-405.521158,-405.510532,-405.509588,-405.556925,9
118759,CN1CC(C1)(CCO)O,1.7796,79.49,-0.2229,0.0752,0.298,0.19247,37.813,-441.450269,-441.440077,-441.439133,-441.485519,9
118760,COCC1(C)CC(C)C1,0.8653,90.39,-0.2506,0.0816,0.3322,0.226938,39.799,-389.481394,-389.470646,-389.469702,-389.517313,9
118761,COCC1(C)CC(C)O1,1.1876,82.99,-0.2418,0.0789,0.3207,0.2029,38.353,-425.412647,-425.40207,-425.401126,-425.448676,9
118762,COCC1(C)CC(O)C1,2.1658,82.74,-0.2546,0.0739,0.3285,0.203508,38.594,-425.405946,-425.395507,-425.394563,-425.441477,9
118763,COCC1(O)CC(C)C1,1.9846,82.83,-0.2475,0.0787,0.3262,0.203661,38.358,-425.410834,-425.400505,-425.399561,-425.446331,9
118764,COCC1(O)CC(O)C1,1.6757,75.74,-0.2478,0.0752,0.323,0.180408,36.964,-461.336549,-461.326639,-461.325695,-461.371389,9
118765,CN1CC(C1)(COC)O,2.8396,80.69,-0.2059,0.075,0.2809,0.191863,37.295,-441.443049,-441.432786,-441.431842,-441.478622,9
118766,OCCC1(O)CC(O)C1,1.7821,74.88,-0.2389,0.0616,0.3006,0.181128,37.091,-461.345595,-461.335979,-461.335035,-461.379811,9
118767,CC1(C)CC1(C)CCO,1.2771,89.9,-0.2515,0.0807,0.3323,0.225972,42.319,-389.482013,-389.47048,-389.469536,-389.518811,9
118768,CC1(C)CC1(O)CCO,0.4818,82.66,-0.2465,0.0683,0.3148,0.202337,41.186,-425.411567,-425.400406,-425.399461,-425.447542,9
118769,CC1(C)NC1(C)CCO,2.0193,86.15,-0.221,0.0668,0.2877,0.215085,41.205,-405.530856,-405.519775,-405.518831,-405.566929,9
118770,CC1(C)OC1(C)CCO,0.6557,82.51,-0.2537,0.0808,0.3345,0.201662,40.977,-425.417325,-425.405966,-425.405022,-425.453872,9
118771,CC1(O)CC1(C)CCO,2.3207,82.83,-0.2474,0.0733,0.3207,0.202278,41.182,-425.409996,-425.398808,-425.397863,-425.446103,9
118772,CC1(O)CC1(O)CCO,2.9301,75.98,-0.2283,0.062,0.2903,0.179417,39.266,-461.344103,-461.333777,-461.332833,-461.378753,9
118773,CCCC1(C)CC1(C)C,0.061,97.22,-0.2487,0.0798,0.3285,0.249312,43.609,-353.561878,-353.550098,-353.549154,-353.599055,9
118774,CCCC1(C)CC1(C)O,1.2685,90.06,-0.2446,0.0732,0.3178,0.225754,42.423,-389.490005,-389.478656,-389.477711,-389.526069,9
118775,CCCC1(C)OC1(C)C,1.6188,89.91,-0.2519,0.0812,0.3331,0.225061,42.25,-389.497216,-389.485638,-389.484693,-389.533944,9
118776,CCCC1(O)CC1(C)C,1.2847,90.21,-0.2475,0.0733,0.3208,0.225678,42.459,-389.491466,-389.480071,-389.479126,-389.527611,9
118777,CCCC1(O)CC1(C)O,2.3566,82.85,-0.2293,0.0608,0.29,0.202252,40.942,-425.419348,-425.40844,-425.407496,-425.454969,9
118778,CCOC1(C)CC1(C)C,0.9265,90.62,-0.2407,0.0831,0.3238,0.225261,42.111,-389.486104,-389.474743,-389.473799,-389.522202,9
118779,CCOC1(C)CC1(C)O,1.5615,83.48,-0.2383,0.0775,0.3157,0.201456,41.05,-425.413023,-425.40193,-425.400985,-425.448788,9
118780,COCC1(C)CC1(C)C,0.9932,90.9,-0.2492,0.0782,0.3274,0.225715,41.733,-389.476493,-389.465098,-389.464154,-389.512763,9
118781,COCC1(C)CC1(C)O,1.7085,83.83,-0.2477,0.0706,0.3183,0.201938,40.622,-425.40382,-425.392716,-425.391772,-425.439733,9
118782,COCC1(C)NC1(C)C,1.4979,87.46,-0.232,0.0767,0.3087,0.214246,41.012,-405.522204,-405.510857,-405.509912,-405.558635,9
118783,COCC1(C)OC1(C)C,2.3527,83.68,-0.2514,0.0798,0.3312,0.201068,40.569,-425.409357,-425.397906,-425.396962,-425.446287,9
118784,COCC1(O)CC1(C)C,1.9032,83.93,-0.2375,0.0776,0.3151,0.202376,40.305,-425.406527,-425.39561,-425.394666,-425.442121,9
118785,COCC1(O)CC1(C)O,2.8467,76.39,-0.2332,0.0672,0.3004,0.178593,39.133,-461.333227,-461.322597,-461.321653,-461.368642,9
118786,CC1(CCO)CC1C#C,1.8338,86.71,-0.2389,0.0479,0.2867,0.179591,38.644,-387.043745,-387.033255,-387.032311,-387.07926,9
118787,CC1(CCO)CC1C#N,4.7365,80.95,-0.2767,0.0289,0.3056,0.169457,36.432,-403.152333,-403.142226,-403.141281,-403.187699,9
118788,CC1(CCO)NC1C#C,2.7462,83.15,-0.2343,0.0449,0.2792,0.168403,37.641,-403.086499,-403.076279,-403.075335,-403.121724,9
118789,CC1(CCO)NC1C#N,6.1427,77.47,-0.2617,0.0243,0.2861,0.158198,35.486,-419.194182,-419.184362,-419.183418,-419.229187,9
118790,CC1(CCO)OC1C#C,1.4045,79.32,-0.2545,0.0187,0.2732,0.155423,37.066,-422.969124,-422.958851,-422.957907,-423.004638,9
118791,CC1(CCO)OC1C#N,3.0977,73.83,-0.2767,-0.004,0.2727,0.145068,35.025,-439.073672,-439.063745,-439.062801,-439.109039,9
118792,CCCC1(C)CC1C#C,0.9417,93.42,-0.2369,0.0509,0.2878,0.20308,39.895,-351.123861,-351.113187,-351.112243,-351.159529,9
118793,CCCC1(C)CC1C#N,4.3503,87.8,-0.2785,0.0319,0.3105,0.192969,37.681,-367.232678,-367.222395,-367.221451,-367.268178,9
118794,CCCC1(C)NC1C#C,1.7516,90.01,-0.2399,0.0386,0.2786,0.191764,38.954,-367.164886,-367.15438,-367.153435,-367.200492,9
118795,CCCC1(C)NC1C#N,4.9278,84.45,-0.2686,0.018,0.2865,0.18148,36.881,-383.271977,-383.261817,-383.260872,-383.307439,9
118796,CCCC1(C)OC1C#C,1.6934,86.07,-0.2562,0.0226,0.2787,0.178722,38.355,-387.04923,-387.038711,-387.037767,-387.085133,9
118797,CCCC1(C)OC1C#N,4.0374,80.65,-0.2916,0.0001,0.2917,0.168395,36.309,-403.154308,-403.144127,-403.143183,-403.190135,9
118798,CCCC1(O)CC1C#C,1.839,86.03,-0.2408,0.0466,0.2874,0.179241,38.79,-387.049006,-387.03858,-387.037635,-387.084493,9
118799,CCCC1(O)CC1C#N,4.6559,80.59,-0.2801,0.0274,0.3075,0.16904,36.626,-403.157152,-403.147091,-403.146147,-403.192491,9
118800,CCOC1(C)CC1C#C,1.8192,86.59,-0.2363,0.0532,0.2895,0.178661,38.5,-387.041688,-387.031226,-387.030282,-387.077339,9
118801,CCOC1(C)CC1C#N,5.1709,81.16,-0.2676,0.0342,0.3017,0.168475,36.336,-403.150554,-403.140462,-403.139518,-403.186055,9
118802,COCC1(C)CC1C#C,0.5841,87.01,-0.2418,0.0485,0.2902,0.179172,38.144,-387.037687,-387.027213,-387.026269,-387.073287,9
118803,COCC1(C)CC1C#N,3.4926,81.46,-0.2638,0.0294,0.2932,0.169084,35.938,-403.146084,-403.136006,-403.135062,-403.181466,9
118804,COCC1(C)NC1C#C,1.4583,83.49,-0.244,0.0364,0.2804,0.167845,37.213,-403.077479,-403.067183,-403.066239,-403.112957,9
118805,COCC1(C)NC1C#N,4.1113,78.04,-0.2647,0.0153,0.2801,0.157569,35.137,-419.184177,-419.174232,-419.173288,-419.21951,9
118806,COCC1(C)OC1C#C,2.3271,79.58,-0.2565,0.0197,0.2761,0.154884,36.576,-422.960742,-422.950484,-422.94954,-422.996281,9
118807,COCC1(C)OC1C#N,3.4936,74.26,-0.2708,-0.0032,0.2675,0.14455,34.541,-439.065397,-439.055486,-439.054542,-439.100777,9
118808,COCC1(N)CC1C#N,4.0424,78.02,-0.2427,0.0294,0.2721,0.158124,35.578,-419.188604,-419.178659,-419.177715,-419.223804,9
118809,COCC1(O)CC1C#C,1.9629,79.54,-0.2438,0.0481,0.2919,0.155705,36.784,-422.963657,-422.953584,-422.95264,-422.998873,9
118810,COCC1(O)CC1C#N,3.7738,74.21,-0.2704,0.028,0.2984,0.145538,34.593,-439.071513,-439.061834,-439.06089,-439.106524,9
118811,OCCC1(O)CC1C#C,0.974,78.68,-0.2426,0.0425,0.2851,0.155897,37.485,-422.968657,-422.958489,-422.957545,-423.003906,9
118812,OCCC1(O)CC1C#N,4.4125,73.3,-0.2716,0.023,0.2945,0.145623,35.353,-439.076194,-439.06637,-439.065426,-439.111344,9
118813,CC1(CCO)CC1C=O,4.3824,81.51,-0.2438,-0.017,0.2267,0.179939,37.327,-424.222007,-424.211623,-424.210679,-424.257819,9
118814,CC1(CCO)CN1C=O,4.0732,77.42,-0.2492,0.0033,0.2526,0.168454,36.262,-440.276272,-440.266087,-440.265143,-440.311859,9
118815,CC1(CCO)NC1C=O,4.8715,77.75,-0.239,-0.0205,0.2184,0.168543,36.454,-440.266799,-440.25667,-440.255726,-440.30226,9
118816,CC1(CCO)OC1C=O,2.4597,74.1,-0.2576,-0.0427,0.215,0.155544,35.739,-460.145553,-460.13536,-460.134416,-460.181286,9
118817,CCCC1(C)CC1C=O,3.4805,88.59,-0.2419,-0.0158,0.2262,0.203331,38.613,-388.302279,-388.291685,-388.290741,-388.338319,9
118818,CCCC1(C)CN1C=O,3.748,84.81,-0.2482,0.005,0.2532,0.192102,37.421,-404.357606,-404.347232,-404.346288,-404.393376,9
118819,CCCC1(C)NC1C=O,3.39,84.79,-0.2442,-0.026,0.2183,0.191896,37.797,-404.344441,-404.333968,-404.333024,-404.38056,9
118820,CCCC1(C)OC1C=O,3.2203,81.0,-0.256,-0.0405,0.2155,0.178941,37.031,-424.225868,-424.215455,-424.214511,-424.261883,9
118821,CCCC1(O)CC1C=O,4.3542,81.41,-0.2455,-0.0196,0.2259,0.17934,37.583,-424.227093,-424.216712,-424.215768,-424.262918,9
118822,CCOC1(C)CC1C=O,4.2609,81.61,-0.2394,-0.0123,0.2271,0.178907,37.247,-424.223683,-424.213285,-424.21234,-424.259721,9
118823,COCC1(C)CC1C=O,2.8583,82.32,-0.2456,-0.0192,0.2264,0.179369,36.888,-424.216145,-424.205735,-424.204791,-424.252123,9
118824,COCC1(C)CN1C=O,4.218,78.52,-0.2487,0.0047,0.2534,0.168183,35.681,-440.270289,-440.260131,-440.259187,-440.305969,9
118825,COCC1(C)NC1C=O,2.8954,77.6,-0.2498,-0.0299,0.22,0.168109,36.082,-440.256532,-440.246288,-440.245344,-440.292488,9
118826,COCC1(C)OC1C=O,2.6488,74.78,-0.2586,-0.0417,0.2168,0.154912,35.466,-460.13897,-460.128754,-460.12781,-460.174903,9
118827,COCC1(O)CC1C=O,4.0296,75.07,-0.2461,-0.022,0.2241,0.155905,35.483,-460.141586,-460.131627,-460.130683,-460.17705,9
118828,OCCC1(O)CC1C=O,2.9303,74.47,-0.2433,-0.0222,0.2212,0.155739,36.504,-460.146035,-460.135748,-460.134804,-460.181936,9
118829,CC1(CCO)CC1CO,2.0808,83.12,-0.2571,0.0754,0.3324,0.203402,39.974,-425.401818,-425.390706,-425.389762,-425.438443,9
118830,CC1(CCO)NC1CO,3.8103,79.08,-0.2359,0.0634,0.2992,0.192907,38.551,-441.452177,-441.441573,-441.440628,-441.488422,9
118831,CC1(CCO)OC1CO,2.2943,75.59,-0.2597,0.0724,0.3321,0.179529,38.285,-461.33446,-461.323591,-461.322647,-461.371478,9
118832,CCC1CC1(C)CCO,1.3249,90.23,-0.2562,0.0805,0.3368,0.226832,41.254,-389.482696,-389.471366,-389.470422,-389.519479,9
118833,CCC1CC1(C)COC,0.9579,91.28,-0.25,0.0846,0.3346,0.226356,40.753,-389.477404,-389.466074,-389.46513,-389.514244,9
118834,CCC1CC1(O)CCO,0.5176,82.96,-0.25,0.0677,0.3176,0.203202,40.083,-425.410129,-425.399128,-425.398184,-425.446512,9
118835,CCC1CC1(O)COC,1.8004,84.3,-0.2405,0.0788,0.3193,0.203121,39.289,-425.405015,-425.394174,-425.393229,-425.441216,9
118836,CCC1NC1(C)COC,2.3282,87.59,-0.2328,0.081,0.3137,0.215354,39.851,-405.524278,-405.51313,-405.512185,-405.560949,9
118837,CCC1OC1(C)CCO,1.17,83.16,-0.2562,0.0792,0.3354,0.202578,39.833,-425.414259,-425.402994,-425.40205,-425.451616,9
118838,CCC1OC1(C)COC,1.3076,83.89,-0.2572,0.079,0.3363,0.202208,39.291,-425.407242,-425.396087,-425.395143,-425.444262,9
118839,CCCC1(C)CC1CC,0.0842,97.48,-0.2536,0.0865,0.3402,0.250297,42.465,-353.562456,-353.550939,-353.549995,-353.599562,9
118840,CCCC1(C)CC1CO,1.3636,90.33,-0.255,0.0788,0.3339,0.226892,41.192,-389.481657,-389.470361,-389.469417,-389.518515,9
118841,CCCC1(C)CC1OC,1.0799,90.13,-0.2322,0.0853,0.3175,0.226291,40.837,-389.477235,-389.466019,-389.465075,-389.513728,9
118842,CCCC1(C)CN1CC,1.1066,94.57,-0.2181,0.0844,0.3025,0.238396,41.634,-369.599258,-369.58793,-369.586986,-369.635926,9
118843,CCCC1(C)NC1CO,2.3487,86.43,-0.2417,0.0712,0.3129,0.216155,39.988,-405.530166,-405.519182,-405.518238,-405.567018,9
118844,CCCC1(C)OC1CC,1.5969,90.35,-0.2534,0.0899,0.3433,0.226105,41.036,-389.494156,-389.482784,-389.48184,-389.531508,9
118845,CCCC1(C)OC1CO,2.1299,82.75,-0.2583,0.0798,0.3381,0.203034,39.52,-425.414526,-425.403521,-425.402577,-425.451584,9
118846,CCCC1(O)CC1CC,1.2952,90.27,-0.2483,0.0766,0.3249,0.22658,41.367,-389.488802,-389.477583,-389.476639,-389.525406,9
118847,CCCC1(O)CC1CO,1.9082,83.18,-0.2512,0.0713,0.3225,0.203075,40.113,-425.407826,-425.396801,-425.395857,-425.444344,9
118848,CCCC1(O)CC1OC,0.8474,83.07,-0.2346,0.0736,0.3082,0.202564,39.724,-425.402428,-425.391478,-425.390534,-425.438715,9
118849,CCN1CC1(C)CCO,2.3225,87.34,-0.2206,0.0795,0.3001,0.214821,40.407,-405.519213,-405.508046,-405.507101,-405.555891,9
118850,CCN1CC1(C)COC,0.4841,88.14,-0.2224,0.0831,0.3055,0.214428,39.909,-405.513844,-405.502695,-405.50175,-405.550539,9
118851,CCOC1(C)CC1CC,0.9341,90.7,-0.2417,0.0878,0.3295,0.226078,41.029,-389.484815,-389.473583,-389.472638,-389.521548,9
118852,CCOC1(C)CC1CO,1.0973,83.51,-0.2427,0.0805,0.3231,0.202649,39.761,-425.404346,-425.3933,-425.392356,-425.441082,9
118853,CCOC1(C)CC1OC,1.4122,83.51,-0.2315,0.0859,0.3174,0.201972,39.431,-425.395398,-425.384403,-425.383458,-425.431861,9
118854,COC1CC1(C)CCO,0.9864,82.91,-0.2345,0.0785,0.313,0.20304,39.496,-425.397172,-425.386233,-425.385288,-425.433319,9
118855,COC1CC1(O)CCO,2.4038,75.59,-0.2274,0.0702,0.2975,0.179568,38.116,-461.323636,-461.313106,-461.312162,-461.359492,9
118856,COCC1(C)CC1CO,2.2265,84.1,-0.2507,0.0766,0.3272,0.203021,39.441,-425.39566,-425.384578,-425.383634,-425.432308,9
118857,COCC1(C)CC1OC,0.8532,84.4,-0.2419,0.0881,0.33,0.202526,39.06,-425.391243,-425.380234,-425.37929,-425.427712,9
118858,COCC1(C)NC1CO,1.9124,80.14,-0.2454,0.0737,0.3191,0.192324,38.182,-441.443054,-441.432352,-441.431408,-441.479485,9
118859,COCC1(C)OC1CO,2.3993,76.52,-0.2575,0.0756,0.3331,0.179066,37.765,-461.326516,-461.315738,-461.314793,-461.36331,9
118860,COCC1(O)CC1CO,3.0521,76.95,-0.2432,0.0744,0.3177,0.179664,38.023,-461.322418,-461.311791,-461.310847,-461.358536,9
118861,COCC1(O)CC1OC,1.5789,76.75,-0.235,0.0775,0.3125,0.179048,37.721,-461.316568,-461.305947,-461.305003,-461.352649,9
118862,OCCC1(O)CC1CO,1.6481,75.73,-0.2371,0.0692,0.3063,0.179292,39.165,-461.326593,-461.315564,-461.31462,-461.36333,9
118863,CC1(CCO)CC2CC12,1.1459,85.42,-0.2513,0.0803,0.3316,0.205119,36.97,-388.257216,-388.247626,-388.246682,-388.291404,9
118864,CC1(CCO)CC2CN12,2.6789,81.94,-0.2287,0.0783,0.307,0.19325,36.244,-404.297371,-404.287845,-404.286901,-404.331611,9
118865,CC1(CCO)CC2NC12,0.6225,82.1,-0.2265,0.0799,0.3064,0.193676,36.225,-404.297021,-404.287545,-404.286601,-404.33117,9
118866,CC1(CCO)CC2OC12,1.9417,77.95,-0.2511,0.0764,0.3275,0.180796,35.533,-424.181213,-424.171794,-424.17085,-424.215406,9
118867,CC1(CCO)CN2CC12,2.5773,81.63,-0.2299,0.076,0.3059,0.19362,35.99,-404.294029,-404.284564,-404.28362,-404.328197,9
118868,CC1(CCO)OC2CC12,2.1673,78.08,-0.2348,0.0811,0.3159,0.180882,35.66,-424.180879,-424.171498,-424.170554,-424.215001,9
118869,CCCC1(C)CC2CC12,0.2295,92.55,-0.2481,0.0871,0.3352,0.228562,38.197,-352.3374,-352.327605,-352.326661,-352.371835,9
118870,CCCC1(C)CC2NC12,1.5851,89.34,-0.2242,0.0878,0.3121,0.217133,37.464,-368.377106,-368.367422,-368.366478,-368.411455,9
118871,CCCC1(C)CC2OC12,1.7921,85.19,-0.2485,0.0843,0.3328,0.204281,36.769,-388.261462,-388.251842,-388.250898,-388.295811,9
118872,CCCC1(C)CN2CC12,1.6982,88.6,-0.2277,0.0805,0.3082,0.217126,37.201,-368.374413,-368.364755,-368.363811,-368.4088,9
118873,CCCC1(C)OC2CC12,1.4634,85.54,-0.2309,0.0874,0.3183,0.204208,36.923,-388.260558,-388.25093,-388.249986,-388.295002,9
118874,CCCC1(O)CC2CC12,1.1931,85.52,-0.2417,0.0737,0.3154,0.204688,37.179,-388.265588,-388.255939,-388.254995,-388.300021,9
118875,CCCC1(O)CC2NC12,0.6749,82.24,-0.2274,0.0699,0.2973,0.193212,36.476,-404.304826,-404.295275,-404.294331,-404.339206,9
118876,CCCC1(O)CC2OC12,1.8538,78.16,-0.2528,0.0635,0.3163,0.180399,35.752,-424.188348,-424.178876,-424.177932,-424.222695,9
118877,CCCC1(O)CN2CC12,2.5812,81.64,-0.2275,0.065,0.2925,0.193088,36.258,-404.301344,-404.291812,-404.290867,-404.335714,9
118878,CCOC1(C)CC2CC12,1.0065,86.06,-0.2389,0.0894,0.3282,0.204382,36.765,-388.262666,-388.253093,-388.252149,-388.297018,9
118879,CCOC1(C)CC2NC12,1.9649,82.85,-0.2262,0.0872,0.3134,0.192702,36.104,-404.297459,-404.287945,-404.287001,-404.331932,9
118880,CCOC1(C)CC2OC12,2.5962,78.78,-0.2467,0.0835,0.3302,0.179849,35.404,-424.181352,-424.171905,-424.170961,-424.21581,9
118881,CCOC1(C)CN2CC12,1.694,82.26,-0.2288,0.0796,0.3084,0.192701,35.872,-404.298942,-404.289459,-404.288515,-404.333327,9
118882,COCC1(C)CC2CC12,0.8465,86.29,-0.2496,0.0872,0.3368,0.204711,36.441,-388.252562,-388.242963,-388.242019,-388.286953,9
118883,COCC1(C)CC2CN12,1.5541,82.72,-0.2302,0.0817,0.3119,0.192999,35.669,-404.291319,-404.28181,-404.280866,-404.325737,9
118884,COCC1(C)CC2NC12,1.4238,82.99,-0.2264,0.0863,0.3127,0.193278,35.714,-404.292154,-404.28265,-404.281706,-404.326529,9
118885,COCC1(C)CC2OC12,1.0827,78.86,-0.2494,0.0859,0.3353,0.180443,35.003,-424.176242,-424.166807,-424.165863,-424.210615,9
118886,COCC1(C)CN2CC12,2.3382,82.36,-0.2298,0.0809,0.3108,0.193256,35.445,-404.289124,-404.279652,-404.278707,-404.323519,9
118887,COCC1(C)OC2CC12,1.1277,79.02,-0.2338,0.0722,0.306,0.180297,35.165,-424.173493,-424.164054,-424.16311,-424.207936,9
118888,COCC1(O)CC2CC12,1.8771,79.22,-0.2399,0.0794,0.3193,0.18149,34.969,-424.181919,-424.17273,-424.171785,-424.215921,9
118889,COCC1(O)CC2NC12,0.7657,75.83,-0.2295,0.0743,0.3039,0.170042,34.252,-440.221009,-440.211926,-440.210982,-440.254967,9
118890,COCC1(O)CC2OC12,1.447,71.78,-0.2529,0.0691,0.3219,0.157157,33.545,-460.104254,-460.095233,-460.094289,-460.138251,9
118891,COCC1(O)CN2CC12,3.5719,75.39,-0.2273,0.0711,0.2984,0.16983,34.051,-440.217305,-440.208232,-440.207288,-440.251319,9
118892,OCCC1(O)CC2CC12,1.9747,78.34,-0.2458,0.0673,0.313,0.181136,35.973,-424.184716,-424.175228,-424.174284,-424.219093,9
118893,OCCC1(O)CC2NC12,2.555,74.73,-0.2318,0.0682,0.3001,0.170103,34.998,-440.225811,-440.21663,-440.215686,-440.259812,9
118894,OCCC1(O)CC2OC12,2.9268,70.9,-0.244,0.0564,0.3004,0.157929,33.611,-460.114826,-460.106123,-460.105178,-460.14818,9
118895,OCCC1(O)CN2CC12,2.6561,74.49,-0.2306,0.0583,0.289,0.169516,35.047,-440.220356,-440.210979,-440.210035,-440.254705,9
118896,CC1(CCO)CC=CC1,1.2962,86.24,-0.2359,0.0296,0.2655,0.205505,37.018,-388.300735,-388.291033,-388.290089,-388.335257,9
118897,CC1(CCO)CN=CO1,2.5648,74.83,-0.2464,0.0265,0.2729,0.170396,34.432,-440.300034,-440.290558,-440.289613,-440.335042,9
118898,CCCC1(C)CC=CC1,0.1161,93.5,-0.2342,0.0313,0.2655,0.228884,38.293,-352.380904,-352.370984,-352.37004,-352.415589,9
118899,CCCC1(C)CN=CO1,1.987,82.05,-0.2439,0.0285,0.2724,0.19385,35.678,-404.380532,-404.37086,-404.369916,-404.415653,9
118900,CCCC1(O)CC=CC1,1.3414,86.65,-0.2455,0.0206,0.2661,0.205114,37.203,-388.311819,-388.302122,-388.301178,-388.346356,9
118901,CCOC1(C)CC=CC1,0.9012,87.08,-0.2369,0.0284,0.2653,0.204696,36.901,-388.303841,-388.294132,-388.293188,-388.33852,9
118902,CCOC1(C)CN=CO1,2.4354,75.59,-0.2536,0.0254,0.2789,0.169884,34.162,-440.308418,-440.299105,-440.298161,-440.342963,9
118903,COCC1(C)CC=CC1,0.9203,87.12,-0.2324,0.0312,0.2637,0.205138,36.539,-388.297453,-388.287721,-388.286777,-388.332106,9
118904,COCC1(C)CN=CO1,2.1877,75.85,-0.2456,0.0269,0.2725,0.169969,33.876,-440.293144,-440.283725,-440.28278,-440.327956,9
118905,COCC1(O)CC=CC1,2.0696,80.02,-0.236,0.0287,0.2647,0.181746,35.143,-424.227559,-424.21816,-424.217216,-424.262151,9
118906,OCCC1(O)CC=CC1,2.1343,79.1,-0.2493,0.0169,0.2661,0.181857,35.908,-424.232259,-424.222823,-424.221879,-424.266562,9
118907,CC1(CCO)CCC1=O,1.6187,78.9,-0.2356,-0.0195,0.2161,0.180034,36.967,-424.234078,-424.223808,-424.222864,-424.270104,9
118908,CC1(CCO)CNC1=O,3.756,75.5,-0.2453,0.0344,0.2797,0.16986,36.031,-440.305176,-440.295179,-440.294235,-440.340323,9
118909,CC1(CCO)COC1=N,2.1905,75.81,-0.261,0.0264,0.2874,0.16994,35.477,-440.281041,-440.271273,-440.270329,-440.315959,9
118910,CC1(CCO)COC1=O,3.2203,71.07,-0.2669,0.0109,0.2778,0.157849,34.464,-460.185272,-460.175586,-460.174642,-460.22025,9
118911,CC1(CCO)NCC1=O,3.6331,75.72,-0.227,-0.0163,0.2107,0.16909,35.984,-440.276204,-440.266304,-440.26536,-440.311348,9
118912,CC1(CCO)OCC1=O,1.3924,72.34,-0.2512,-0.032,0.2192,0.156091,35.375,-460.15649,-460.146522,-460.145578,-460.191924,9
118913,CCCC1(C)CCC1=O,2.4651,86.2,-0.2326,-0.0167,0.216,0.203458,38.221,-388.31415,-388.303687,-388.302742,-388.350201,9
118914,CCCC1(C)CNC1=O,3.3227,83.01,-0.2406,0.0398,0.2804,0.193139,37.308,-404.385017,-404.374757,-404.373813,-404.420436,9
118915,CCCC1(C)COC1=N,2.2921,83.27,-0.261,0.0317,0.2927,0.193238,36.74,-404.36101,-404.35099,-404.350046,-404.396172,9
118916,CCCC1(C)COC1=O,3.8679,78.29,-0.2658,0.0138,0.2796,0.181279,35.711,-424.265646,-424.255759,-424.254815,-424.300787,9
118917,CCCC1(C)NCC1=O,2.4753,83.22,-0.2377,-0.0205,0.2172,0.192215,37.473,-404.354031,-404.343733,-404.342788,-404.389666,9
118918,CCCC1(C)OCC1=O,1.2489,79.75,-0.2495,-0.0271,0.2224,0.179511,36.604,-424.236826,-424.226644,-424.2257,-424.272393,9
118919,CCCC1(N)COC1=O,2.8485,74.95,-0.2428,0.0075,0.2504,0.170451,35.3,-440.310106,-440.30035,-440.299406,-440.345091,9
118920,CCCC1(O)CCC1=O,1.9484,79.16,-0.2459,-0.0282,0.2177,0.179827,37.051,-424.240775,-424.23057,-424.229626,-424.27631,9
118921,CCCC1(O)CNC1=O,3.1007,76.05,-0.2454,0.0185,0.264,0.169061,36.385,-440.310017,-440.299733,-440.298789,-440.34605,9
118922,CCCC1(O)COC1=N,1.2292,76.19,-0.2666,0.0178,0.2844,0.16936,35.718,-440.286765,-440.276886,-440.275942,-440.321889,9
118923,CCCC1(O)COC1=O,2.9129,71.57,-0.2677,-0.0069,0.2608,0.157377,34.668,-460.189206,-460.179542,-460.178598,-460.224124,9
118924,CCNC1(C)COC1=N,2.6306,80.38,-0.2266,0.0289,0.2555,0.181759,36.23,-420.398301,-420.388421,-420.387477,-420.433255,9
118925,CCNC1(C)COC1=O,4.2931,75.39,-0.2335,0.0114,0.2449,0.169753,35.223,-440.302546,-440.292786,-440.291841,-440.337508,9
118926,CCOC1(C)CCC1=O,1.9744,79.95,-0.2223,-0.0241,0.1983,0.179382,36.79,-424.233328,-424.223162,-424.222218,-424.269021,9
118927,CCOC1(C)CNC1=O,2.5539,76.61,-0.2294,0.0291,0.2585,0.168958,35.915,-440.303752,-440.293728,-440.292784,-440.339143,9
118928,CCOC1(C)COC1=N,1.6247,76.91,-0.2504,0.0208,0.2712,0.168934,35.405,-440.279942,-440.270125,-440.269181,-440.315115,9
118929,CCOC1(C)COC1=O,3.3385,71.96,-0.2501,0.003,0.2531,0.156932,34.393,-460.18337,-460.173676,-460.172732,-460.218577,9
118930,COCC1(C)CCC1=O,2.295,79.33,-0.2391,-0.0227,0.2164,0.180003,36.351,-424.226224,-424.216131,-424.215187,-424.261754,9
118931,COCC1(C)CNC1=O,3.357,75.93,-0.2482,0.0328,0.281,0.169586,35.505,-440.297148,-440.287229,-440.286285,-440.332097,9
118932,COCC1(C)COC1=N,1.8382,76.24,-0.2514,0.0253,0.2767,0.169568,34.999,-440.272513,-440.262786,-440.261842,-440.307335,9
118933,COCC1(C)COC1=O,2.9972,71.28,-0.2622,0.0071,0.2693,0.157629,33.943,-460.177297,-460.167719,-460.166775,-460.212042,9
118934,COCC1(C)NCC1=O,1.6991,76.8,-0.2385,-0.0248,0.2137,0.16851,35.606,-440.266707,-440.256717,-440.255773,-440.302048,9
118935,COCC1(C)OCC1=O,1.8024,73.17,-0.2492,-0.0281,0.221,0.155418,34.922,-460.148151,-460.138133,-460.137189,-460.183801,9
118936,COCC1(N)CNC1=O,2.4654,72.48,-0.227,0.0261,0.2531,0.159077,34.916,-456.343166,-456.333508,-456.332564,-456.377728,9
118937,COCC1(N)COC1=N,0.8905,72.83,-0.246,0.0191,0.265,0.159058,34.402,-456.318985,-456.309533,-456.308588,-456.353369,9
118938,COCC1(N)COC1=O,3.6659,67.91,-0.2505,0.0055,0.256,0.146623,33.551,-476.220036,-476.210504,-476.209559,-476.25476,9
118939,COCC1(O)CCC1=O,3.5992,73.06,-0.2258,-0.0204,0.2054,0.156282,35.003,-460.153646,-460.143876,-460.142932,-460.188815,9
118940,COCC1(O)CNC1=O,2.9753,69.02,-0.2375,0.0252,0.2627,0.146505,33.827,-476.223945,-476.214579,-476.213635,-476.258239,9
118941,COCC1(O)COC1=N,2.0114,69.39,-0.2615,0.0167,0.2782,0.146427,33.322,-476.199415,-476.19024,-476.189296,-476.233597,9
118942,COCC1(O)COC1=O,4.7217,65.27,-0.2555,0.0051,0.2607,0.133921,32.519,-496.102488,-496.093243,-496.092299,-496.137128,9
118943,NC1(CCO)COC1=N,3.2168,72.65,-0.2486,0.019,0.2675,0.158756,35.218,-456.324148,-456.314493,-456.313549,-456.35895,9
118944,NC1(CCO)COC1=O,3.7478,67.82,-0.255,0.0037,0.2588,0.146766,34.158,-476.228411,-476.218884,-476.21794,-476.263174,9
118945,OCCC1(O)CCC1=O,0.8188,71.91,-0.2486,-0.0305,0.2181,0.156334,35.837,-460.16052,-460.150481,-460.149537,-460.195966,9
118946,OCCC1(O)CNC1=O,2.5463,68.78,-0.2461,0.016,0.2621,0.14587,35.041,-476.229784,-476.219885,-476.218941,-476.265023,9
118947,OCCC1(O)COC1=N,1.0764,69.13,-0.26,0.0088,0.2688,0.145728,34.595,-476.206172,-476.196374,-476.19543,-476.241421,9
118948,OCCC1(O)COC1=O,2.3311,64.31,-0.2672,-0.0097,0.2574,0.133976,33.394,-496.108782,-496.099338,-496.098394,-496.14353,9
118949,CC1(CCO)CCC1O,1.2618,81.82,-0.2524,0.0745,0.3269,0.203731,39.3,-425.410307,-425.399666,-425.398722,-425.445931,9
118950,CC1(CCO)OCC1O,1.1295,74.91,-0.2444,0.0638,0.3081,0.179718,37.757,-461.336079,-461.32553,-461.324586,-461.372094,9
118951,CC1CCC1(C)CCO,1.2745,88.88,-0.261,0.0775,0.3385,0.227522,40.323,-389.484175,-389.473439,-389.472494,-389.519765,9
118952,CC1CCC1(O)CCO,2.0916,82.1,-0.2557,0.0636,0.3194,0.203538,39.372,-425.41396,-425.403291,-425.402347,-425.449695,9
118953,CC1COC1(C)CCO,2.3234,81.46,-0.2428,0.0759,0.3187,0.203746,38.727,-425.412054,-425.401458,-425.400514,-425.447969,9
118954,CC1OCC1(C)CCO,2.259,81.74,-0.2411,0.0747,0.3158,0.203643,38.605,-425.407726,-425.39714,-425.396196,-425.443586,9
118955,CC1OCC1(O)CCO,2.2495,74.78,-0.2457,0.0567,0.3024,0.179802,37.478,-461.338109,-461.327712,-461.326767,-461.374064,9
118956,CCCC1(C)CCC1C,0.0823,96.06,-0.2731,0.081,0.3541,0.250972,41.608,-353.563584,-353.552661,-353.551717,-353.599136,9
118957,CCCC1(C)CCC1O,1.2619,89.03,-0.2514,0.0783,0.3297,0.22725,40.53,-389.489725,-389.478911,-389.477967,-389.525429,9
118958,CCCC1(C)COC1C,1.7939,88.89,-0.2389,0.0771,0.316,0.227044,39.911,-389.487771,-389.476939,-389.475995,-389.523817,9
118959,CCCC1(C)OCC1C,1.6174,88.94,-0.2382,0.0817,0.3199,0.227044,40.024,-389.491683,-389.480844,-389.479899,-389.527662,9
118960,CCCC1(C)OCC1O,2.1811,82.15,-0.2415,0.0654,0.3068,0.203293,38.944,-425.416017,-425.405343,-425.404399,-425.451882,9
118961,CCCC1(O)CCC1C,1.3126,89.05,-0.2501,0.0759,0.3261,0.227425,40.45,-389.494221,-389.483534,-389.48259,-389.529582,9
118962,CCCC1(O)CCC1O,1.3578,81.93,-0.2486,0.0741,0.3227,0.203709,39.318,-425.420696,-425.410209,-425.409265,-425.455976,9
118963,CCCC1(O)COC1C,2.4103,81.99,-0.2415,0.0625,0.304,0.203407,38.808,-425.41624,-425.405683,-425.404739,-425.451841,9
118964,CCOC1(C)CCC1C,0.9259,89.33,-0.2395,0.0825,0.322,0.226749,40.15,-389.488425,-389.477704,-389.47676,-389.524049,9
118965,CCOC1(C)CCC1O,2.5279,82.18,-0.2421,0.0799,0.3221,0.203592,38.673,-425.417249,-425.40691,-425.405966,-425.452729,9
118966,CCOC1(C)COC1C,2.1195,82.31,-0.2427,0.0751,0.3178,0.202727,38.511,-425.411444,-425.400805,-425.399861,-425.447658,9
118967,COCC1(C)CCC1C,0.9853,89.71,-0.2508,0.0805,0.3313,0.227167,39.831,-389.479304,-389.468592,-389.467648,-389.514728,9
118968,COCC1(C)CCC1O,1.3301,82.63,-0.245,0.0747,0.3198,0.203578,38.701,-425.405625,-425.395083,-425.394139,-425.441006,9
118969,COCC1(C)COC1C,1.9569,82.54,-0.2402,0.0794,0.3196,0.203257,38.167,-425.402956,-425.392367,-425.391423,-425.438676,9
118970,COCC1(C)OCC1C,2.423,82.6,-0.2387,0.0799,0.3186,0.203074,38.254,-425.403472,-425.392886,-425.391942,-425.439266,9
118971,COCC1(C)OCC1O,2.6432,75.73,-0.2421,0.0601,0.3022,0.179229,37.221,-461.328046,-461.31755,-461.316606,-461.363978,9
118972,COCC1(O)CCC1C,2.0243,82.65,-0.2477,0.0796,0.3273,0.203974,38.323,-425.411317,-425.40104,-425.400096,-425.446398,9
118973,COCC1(O)CCC1O,1.5044,75.58,-0.249,0.0686,0.3176,0.180203,37.299,-461.336908,-461.32674,-461.325796,-461.372046,9
118974,COCC1(O)COC1C,2.9221,75.53,-0.2427,0.0706,0.3132,0.18001,36.66,-461.332993,-461.322858,-461.321914,-461.368282,9
118975,OCCC1(O)CCC1O,0.9388,74.68,-0.2501,0.0728,0.3229,0.180328,38.018,-461.340462,-461.3302,-461.329256,-461.375626,9
118976,CC1(CCO)CCC=C1,1.2068,87.2,-0.2369,0.0257,0.2626,0.205435,37.232,-388.300518,-388.290601,-388.289657,-388.335587,9
118977,CC1(CCO)COC=N1,1.6529,75.09,-0.2499,0.0196,0.2695,0.170774,34.346,-440.296308,-440.286896,-440.285952,-440.331118,9
118978,CC1(CCO)OCC=C1,0.9191,80.55,-0.2323,0.0177,0.25,0.180905,35.957,-424.226754,-424.216964,-424.21602,-424.261835,9
118979,CCCC1(C)CCC=C1,0.0845,94.4,-0.2345,0.0278,0.2623,0.228916,38.472,-352.380714,-352.370619,-352.369674,-352.415786,9
118980,CCCC1(C)COC=N1,1.2835,82.65,-0.2466,0.0248,0.2714,0.194051,35.634,-404.376136,-404.366465,-404.36552,-404.411193,9
118981,CCCC1(C)OCC=C1,1.3019,87.93,-0.2291,0.0196,0.2487,0.204349,37.195,-388.306902,-388.296932,-388.295988,-388.342021,9
118982,CCCC1(O)CCC=C1,1.5671,87.75,-0.2474,0.0157,0.2631,0.205215,37.355,-388.311599,-388.301687,-388.300743,-388.34675,9
118983,CCOC1(C)CCC=C1,0.8717,88.11,-0.2411,0.0171,0.2582,0.204604,37.103,-388.303855,-388.293952,-388.293008,-388.338978,9
118984,CCOC1(C)OCC=C1,0.7404,80.83,-0.2486,0.014,0.2625,0.180635,35.513,-424.235205,-424.22564,-424.224696,-424.269858,9
118985,COCC1(C)CCC=C1,1.0587,88.02,-0.2346,0.0306,0.2652,0.205088,36.686,-388.296899,-388.287012,-388.286068,-388.331899,9
118986,COCC1(C)COC=N1,1.3068,75.98,-0.2479,0.0223,0.2702,0.170227,33.888,-440.29168,-440.282201,-440.281257,-440.32669,9
118987,COCC1(C)OCC=C1,1.1062,81.4,-0.2314,0.0193,0.2508,0.180583,35.389,-424.221327,-424.211592,-424.210648,-424.256315,9
118988,COCC1(O)CCC=C1,2.0202,81.32,-0.2398,0.0253,0.2651,0.181757,35.257,-424.227364,-424.217855,-424.216911,-424.262138,9
118989,OCCC1(O)CCC=C1,2.3841,80.11,-0.2474,0.0114,0.2588,0.181975,36.072,-424.231954,-424.222302,-424.221358,-424.266834,9
118990,CC1(CCCC1)CCO,1.3482,88.01,-0.2603,0.0699,0.3302,0.22941,38.743,-389.506696,-389.496366,-389.495422,-389.542145,9
118991,CC1(CCO)CCCO1,0.924,81.62,-0.2411,0.0772,0.3182,0.205272,37.227,-425.43571,-425.425657,-425.424713,-425.471192,9
118992,CC1(CCO)CCOC1,1.1205,81.08,-0.2458,0.0728,0.3186,0.205603,36.943,-425.426873,-425.416802,-425.415858,-425.462642,9
118993,CC1(CCO)COCO1,1.0422,74.34,-0.2529,0.0783,0.3312,0.181491,35.457,-461.358725,-461.34894,-461.347996,-461.39401,9
118994,CC1(OCCO1)CCO,2.1488,74.29,-0.2506,0.0815,0.3321,0.18105,35.789,-461.364807,-461.354931,-461.353987,-461.400088,9
118995,CCCC1(CCCC1)C,0.0661,95.3,-0.2919,0.0726,0.3645,0.252803,40.005,-353.586759,-353.576216,-353.575272,-353.622383,9
118996,CCCC1(C)CCCO1,1.3584,88.92,-0.2384,0.0795,0.3179,0.228591,38.505,-389.515741,-389.505468,-389.504524,-389.551421,9
118997,CCCC1(C)CCOC1,1.4798,88.28,-0.2445,0.0766,0.3211,0.229054,38.171,-389.507031,-389.496757,-389.495813,-389.543142,9
118998,CCCC1(C)COCO1,1.1588,81.63,-0.25,0.0831,0.3331,0.204733,36.817,-425.439152,-425.429065,-425.428121,-425.474831,9
118999,CCCC1(OCCO1)C,0.9195,81.64,-0.2469,0.0849,0.3318,0.204551,36.992,-425.44532,-425.4353,-425.434356,-425.480514,9
119000,CCCC1(CCCC1)O,1.3286,88.64,-0.2577,0.0706,0.3283,0.229232,38.757,-389.518273,-389.508077,-389.507133,-389.553683,9
119001,CCCC1(O)CCOC1,1.2677,81.38,-0.2462,0.0709,0.3171,0.205614,36.84,-425.438378,-425.428541,-425.427597,-425.473438,9
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119022,COCC1(CC#C)CN1,2.4381,81.42,-0.2405,0.0527,0.2932,0.168701,36.397,-403.075135,-403.065044,-403.0641,-403.110698,9
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119042,CCC1(COC)CN1C,1.2767,86.14,-0.2209,0.0822,0.3031,0.214926,39.759,-405.508259,-405.497166,-405.496222,-405.545084,9
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119056,CCOC1(CC)CC1C,0.9191,89.9,-0.2419,0.0827,0.3246,0.226149,41.034,-389.485143,-389.473894,-389.472949,-389.521858,9
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119085,CCC1(CCC1)OCC,0.9469,89.23,-0.2405,0.0807,0.3212,0.227452,39.408,-389.486401,-389.475844,-389.4749,-389.52199,9
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119088,CCOC1(COC1)CO,2.7045,74.81,-0.2499,0.0626,0.3125,0.180553,35.97,-461.326201,-461.316164,-461.31522,-461.361936,9
119089,COC1(CCC1)CCO,0.4681,81.76,-0.2442,0.08,0.3243,0.204161,38.039,-425.40113,-425.390784,-425.389839,-425.436625,9
119090,COC1(COC1)CCO,2.268,74.75,-0.2494,0.0703,0.3197,0.180198,36.293,-461.316581,-461.306234,-461.30529,-461.353115,9
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119093,COCC1(CO)CCO1,2.2721,75.23,-0.2377,0.0705,0.3082,0.180987,35.733,-461.324935,-461.314972,-461.314027,-461.360334,9
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119096,C1CC(C1)(CCO)CO,2.6256,81.72,-0.2585,0.0697,0.3282,0.204658,38.298,-425.40316,-425.392719,-425.391775,-425.438942,9
119097,OCCC1(CO)CCO1,1.7065,74.17,-0.2478,0.0681,0.3159,0.181515,36.11,-461.333908,-461.323952,-461.323008,-461.369507,9
119098,C1C(CO1)(CCO)CO,4.0251,74.63,-0.2365,0.0665,0.303,0.180928,36.477,-461.321437,-461.311194,-461.31025,-461.35723,9
119099,CC#CC1(CC1)CCO,1.4633,88.74,-0.2273,0.0588,0.2861,0.179998,38.148,-387.051903,-387.040994,-387.04005,-387.089894,9
119100,CC#CC1(CCO)CN1,2.048,85.22,-0.2291,0.0401,0.2692,0.16901,37.135,-403.09404,-403.083347,-403.082403,-403.131903,9
119101,CC#CC1(CCO)CO1,1.8437,81.37,-0.2462,0.0314,0.2775,0.155801,36.513,-422.973947,-422.963244,-422.9623,-423.01213,9
119102,CCCC1(CC1)C#CC,0.1739,96.12,-0.2248,0.0621,0.287,0.203429,39.39,-351.131895,-351.120782,-351.119837,-351.170352,9
119103,CCCC1(CN1)C#CC,1.4535,92.41,-0.2307,0.0512,0.282,0.192111,38.431,-367.170325,-367.159378,-367.158433,-367.208672,9
119104,CCCC1(CO1)C#CC,1.922,88.69,-0.244,0.0348,0.2788,0.179275,37.743,-387.054162,-387.043286,-387.042342,-387.092212,9
119105,CCOC1(CC1)C#CC,1.2505,89.64,-0.2276,0.0468,0.2744,0.179223,37.902,-387.049359,-387.038596,-387.037652,-387.086587,9
119106,CC#CC1(CC1)COC,0.8584,89.81,-0.2257,0.0608,0.2865,0.179581,37.59,-387.043216,-387.032331,-387.031387,-387.081241,9
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119108,COCC1(CO1)C#CC,2.4676,82.42,-0.2437,0.0341,0.2778,0.155366,35.935,-422.962977,-422.952348,-422.951404,-423.000826,9
119109,CC(=O)C1(CC1)CCO,2.0771,79.32,-0.2416,-0.0103,0.2313,0.180106,37.321,-424.231433,-424.221166,-424.220221,-424.267209,9
119110,CC(=O)C1(CCO)CN1,2.2279,75.81,-0.2511,-0.025,0.2261,0.169265,36.226,-440.275861,-440.265828,-440.264884,-440.311207,9
119111,CC(=O)C1(CCO)CO1,1.7459,71.98,-0.2487,-0.0264,0.2223,0.155655,35.944,-460.154656,-460.144385,-460.14344,-460.19079,9
119112,CCCC1(CC1)C(=O)C,2.7308,86.51,-0.2394,-0.008,0.2314,0.203511,38.61,-388.311317,-388.300821,-388.299877,-388.347256,9
119113,CCCC1(CC1)C(=O)N,3.3638,82.87,-0.2428,0.032,0.2748,0.193536,38.081,-404.383036,-404.372859,-404.371915,-404.418282,9
119114,CCCC1(CN1)C(C)=O,2.4381,82.83,-0.2357,-0.0125,0.2233,0.192101,37.822,-404.352944,-404.342484,-404.34154,-404.38897,9
119115,CCCC1(CN1)C(N)=O,2.8008,79.13,-0.2361,0.0286,0.2648,0.182339,36.981,-420.428476,-420.418459,-420.417515,-420.463817,9
119116,CCCC1(CO1)C(C)=O,1.6262,79.22,-0.2455,-0.0231,0.2224,0.179107,37.184,-424.235314,-424.224853,-424.223909,-424.271551,9
119117,CCCC1(CO1)C(N)=O,2.074,75.45,-0.2456,0.0174,0.263,0.169399,36.396,-440.310195,-440.300191,-440.299247,-440.345673,9
119118,CC[NH2+]C1(CC1)C([O-])=O,5.3076,75.64,-0.2423,0.0216,0.2639,0.170388,35.085,-440.308067,-440.298536,-440.297592,-440.343084,9
119119,CCOC1(CC1)C(=O)C,2.4948,80.09,-0.2346,-0.0119,0.2228,0.179008,37.321,-424.232065,-424.22173,-424.220786,-424.268035,9
119120,CCOC1(CC1)C(=O)N,3.0043,76.31,-0.2367,0.0294,0.2661,0.16938,36.496,-440.306034,-440.29619,-440.295246,-440.341007,9
119121,C[NH2+]CC1(CC1)C([O-])=O,5.9449,76.38,-0.2506,0.0282,0.2788,0.171376,34.214,-440.308081,-440.298871,-440.297927,-440.342252,9
119122,C[NH2+]CC1(CN1)C([O-])=O,6.9605,72.96,-0.2482,0.0189,0.2671,0.159797,33.473,-456.341949,-456.33282,-456.331876,-456.376172,9
119123,C[NH2+]CC1(CO1)C([O-])=O,5.8102,69.29,-0.253,0.0041,0.2572,0.147047,32.697,-476.22551,-476.216459,-476.215515,-476.259789,9
119124,CC(=O)C1(CC1)COC,3.517,80.33,-0.2393,-0.0068,0.2325,0.179804,36.752,-424.226925,-424.216711,-424.215767,-424.262605,9
119125,COCC1(CC1)C(=O)N,4.0713,76.9,-0.2392,0.0346,0.2737,0.170386,35.639,-440.301356,-440.291714,-440.29077,-440.336013,9
119126,COCC1(CN1)C(C)=O,2.6508,76.67,-0.2368,-0.0117,0.2251,0.168228,35.997,-440.264944,-440.254687,-440.253743,-440.301114,9
119127,COCC1(CN1)C(N)=O,5.1682,73.38,-0.2361,0.0277,0.2638,0.158744,34.962,-456.336107,-456.326489,-456.325545,-456.370964,9
119128,COCC1(CO1)C(C)=O,1.8099,72.92,-0.2452,-0.0206,0.2246,0.155156,35.419,-460.145253,-460.13503,-460.134086,-460.181302,9
119129,COCC1(CO1)C(N)=O,4.6545,69.84,-0.2425,0.0132,0.2557,0.14599,34.164,-476.217399,-476.207897,-476.206952,-476.252273,9
119130,C1CC1(CCO)C(=O)N,2.703,75.62,-0.2452,0.0292,0.2743,0.170207,36.734,-440.303347,-440.293425,-440.292481,-440.338436,9
119131,NC(=O)C1(CCO)CN1,4.1059,72.3,-0.2452,0.0222,0.2673,0.160314,34.525,-456.351038,-456.341859,-456.340914,-456.385282,9
119132,NC(=O)C1(CCO)CO1,2.6976,68.21,-0.2487,0.0137,0.2624,0.14592,35.17,-476.229507,-476.219695,-476.218751,-476.264836,9
119133,[NH3+]CCC1(CC1)C([O-])=O,6.6996,75.47,-0.2389,0.0368,0.2757,0.17184,34.19,-440.312382,-440.303372,-440.302427,-440.346428,9
119134,[NH3+]CCC1(CN1)C([O-])=O,7.6911,71.95,-0.2368,0.0274,0.2642,0.160368,33.415,-456.347043,-456.338121,-456.337177,-456.381084,9
119135,[NH3+]CCC1(CO1)C([O-])=O,6.4793,68.29,-0.2407,0.014,0.2547,0.147622,32.625,-476.231674,-476.222849,-476.221905,-476.265725,9
119136,CC(C)C1(CC1)CCO,1.4281,88.5,-0.2596,0.0803,0.3399,0.227149,41.08,-389.477552,-389.466541,-389.465597,-389.513897,9
119137,CC(C)C1(CCO)CO1,1.3781,81.17,-0.2557,0.075,0.3307,0.203603,39.277,-425.404614,-425.39392,-425.392976,-425.440878,9
119138,CC(O)C1(CCO)CC1,0.6922,81.52,-0.263,0.0692,0.3322,0.2036,39.888,-425.406514,-425.395772,-425.394828,-425.442452,9
119139,CC(O)C1(CCO)CN1,2.8765,77.88,-0.2424,0.0658,0.3082,0.192786,38.846,-441.447469,-441.436934,-441.43599,-441.483286,9
119140,CC(O)C1(CCO)CO1,1.1647,74.19,-0.2616,0.0745,0.3361,0.180181,37.733,-461.333795,-461.323529,-461.322584,-461.369354,9
119141,CCCC1(CC1)C(C)C,0.1074,95.83,-0.2607,0.086,0.3467,0.250654,42.372,-353.557799,-353.546563,-353.545618,-353.594102,9
119142,CCCC1(CC1)C(C)O,1.3744,88.75,-0.2617,0.0702,0.3319,0.227037,41.151,-389.486434,-389.47549,-389.474546,-389.522463,9
119143,CCCC1(CN1)C(C)O,2.3011,85.19,-0.2375,0.0747,0.3121,0.215816,40.351,-405.526894,-405.515944,-405.515,-405.563074,9
119144,CCCC1(CO1)C(C)C,1.6203,88.71,-0.2567,0.0855,0.3422,0.22675,40.611,-389.484931,-389.473942,-389.472998,-389.521515,9
119145,CCCC1(CO1)C(C)O,1.7919,81.56,-0.259,0.0849,0.3439,0.203507,39.165,-425.413425,-425.40284,-425.401896,-425.449378,9
119146,CCOC1(CC1)C(C)C,0.8259,89.48,-0.227,0.0865,0.3135,0.226121,41.068,-389.475311,-389.464292,-389.463348,-389.511679,9
119147,CCOC1(CC1)C(C)O,0.5348,82.21,-0.2409,0.0706,0.3115,0.202626,39.874,-425.407512,-425.396709,-425.395764,-425.443596,9
119148,CC(C)C1(CC1)COC,0.8864,89.64,-0.2507,0.0806,0.3313,0.226937,40.447,-389.472592,-389.461709,-389.460765,-389.508523,9
119149,COCC1(CC1)C(C)O,2.8384,82.6,-0.2465,0.0705,0.317,0.203813,38.96,-425.404998,-425.394477,-425.393532,-425.44053,9
119150,COCC1(CN1)C(C)C,2.3586,86.0,-0.2341,0.0824,0.3165,0.215818,39.594,-405.518463,-405.507597,-405.50665300000003,-405.55452,9
119151,COCC1(CN1)C(C)O,2.2213,78.85,-0.2452,0.0795,0.3248,0.192954,37.825,-441.447221,-441.4369,-441.435955,-441.482757,9
119152,COCC1(CO1)C(C)C,1.4572,82.21,-0.2572,0.0683,0.3255,0.202624,39.006,-425.399299,-425.388409,-425.387465,-425.436085,9
119153,COCC1(CO1)C(C)O,2.6849,75.17,-0.2508,0.0584,0.3092,0.179721,37.39,-461.32774,-461.317391,-461.316446,-461.363345,9
119154,CCCC1(CC1)C2CC2,0.1403,93.03,-0.2423,0.0908,0.3331,0.228629,38.6,-352.332284,-352.322183,-352.321239,-352.367725,9
119155,CCCC1(CC1)C1OC1,1.6492,85.91,-0.2586,0.0883,0.3469,0.204505,36.87,-388.257037,-388.247025,-388.246081,-388.293342,9
119156,CCCC1(CC1)N2CC2,0.936,89.83,-0.218,0.0897,0.3077,0.216294,37.838,-368.368008,-368.357977,-368.357032,-368.403751,9
119157,CCCC1(CN1)C1CN1,2.9716,85.82,-0.2358,0.0687,0.3044,0.206369,36.612,-384.41549,-384.405772,-384.404827,-384.450415,9
119158,CCCC1(CN1)C1CO1,2.4598,82.43,-0.2403,0.0725,0.3128,0.1935,35.843,-404.300751,-404.291021,-404.290076,-404.336036,9
119159,CCCC1(CO1)C1CC1,1.7341,85.6,-0.2553,0.0895,0.3448,0.204601,36.908,-388.261873,-388.251943,-388.250999,-388.297605,9
119160,CCCC1(CO1)C1CN1,2.1454,81.9,-0.2428,0.0845,0.3273,0.19363,35.814,-404.304885,-404.295185,-404.29424,-404.33997,9
119161,CCCC1(CO1)C1CO1,2.5412,78.65,-0.2564,0.0853,0.3418,0.180627,35.136,-424.184834,-424.175186,-424.174242,-424.220009,9
119162,CCOC1(CC1)C2CC2,1.0164,86.66,-0.224,0.0867,0.3107,0.204114,37.268,-388.253417,-388.243492,-388.242548,-388.288849,9
119163,CCOC1(CC1)C1CN1,1.3608,82.65,-0.2413,0.0886,0.3299,0.193277,36.081,-404.296725,-404.286972,-404.286028,-404.332223,9
119164,CCOC1(CC1)C1CO1,1.642,79.21,-0.2347,0.0839,0.3186,0.180126,35.512,-424.175872,-424.166152,-424.165208,-424.211422,9
119165,COCC1(CC1)C2CC2,1.0619,86.93,-0.2411,0.0864,0.3275,0.20474,36.827,-388.248327,-388.238379,-388.237435,-388.284369,9
119166,COCC1(CC1)C1CO1,2.6181,79.5,-0.2555,0.0829,0.3383,0.180828,34.988,-424.174999,-424.165358,-424.164414,-424.210048,9
119167,COCC1(CC1)N2CC2,0.8466,83.45,-0.221,0.0883,0.3093,0.192721,35.953,-404.28394,-404.27425,-404.273306,-404.318791,9
119168,COCC1(CN1)C1CC1,2.3935,83.03,-0.2357,0.081,0.3167,0.193814,35.715,-404.297258,-404.287537,-404.286593,-404.332434,9
119169,COCC1(CN1)C1CN1,3.4875,79.48,-0.2362,0.0693,0.3054,0.182657,34.799,-420.331546,-420.321996,-420.321052,-420.366572,9
119170,COCC1(CN1)C1CO1,2.3549,75.96,-0.241,0.0765,0.3175,0.169921,33.962,-440.217774,-440.208305,-440.207361,-440.252762,9
119171,COCC1(CO1)C1CC1,1.4645,79.26,-0.2594,0.0791,0.3385,0.18078,35.081,-424.177924,-424.168267,-424.167323,-424.213155,9
119172,COCC1(CO1)C1CN1,2.0411,75.59,-0.243,0.0726,0.3156,0.169763,34.043,-440.217225,-440.207727,-440.206783,-440.252342,9
119173,COCC1(CO1)C1CO1,2.1217,72.19,-0.2587,0.0727,0.3315,0.156793,33.36,-460.097169,-460.087726,-460.086782,-460.132357,9
119174,C1CC1C2(CC2)CCO,1.3078,85.84,-0.2444,0.0784,0.3228,0.205221,37.332,-388.251986,-388.242112,-388.241167,-388.287169,9
119175,OCCC1(CC1)C1OC1,2.1933,78.76,-0.2615,0.0769,0.3384,0.181482,35.473,-424.177494,-424.167944,-424.166999,-424.212222,9
119176,C1CC1(CCO)N2CC2,1.9879,82.6,-0.2198,0.0787,0.2986,0.192849,36.593,-404.287109,-404.277265,-404.276321,-404.322905,9
119177,OCCC1(CN1)C1CN1,3.276,78.74,-0.2371,0.0657,0.3029,0.182983,35.312,-420.334804,-420.325335,-420.324391,-420.369477,9
119178,OCCC1(CN1)C1CO1,2.8312,74.98,-0.245,0.0672,0.3122,0.170097,34.565,-440.219694,-440.210217,-440.209273,-440.254725,9
119179,OCCC1(CO1)C1CC1,1.3461,78.09,-0.2571,0.0751,0.3322,0.181315,35.596,-424.184954,-424.175333,-424.174388,-424.219974,9
119180,OCCC1(CO1)C1CN1,2.9645,74.64,-0.2441,0.0742,0.3183,0.170117,34.59,-440.224051,-440.214524,-440.21358,-440.259124,9
119181,OCCC1(CO1)C1CO1,2.3886,71.15,-0.2571,0.0749,0.3321,0.157092,33.944,-460.103891,-460.094368,-460.093424,-460.139322,9
119182,CC1CC1(CCO)C#C,0.9765,86.07,-0.2379,0.0537,0.2916,0.17956,38.795,-387.042467,-387.031864,-387.03092,-387.078181,9
119183,CC1CC1(CCO)C#N,3.4629,80.46,-0.2673,0.0334,0.3007,0.169535,36.552,-403.151559,-403.141372,-403.140428,-403.187089,9
119184,CC1NC1(CCO)C#C,1.4949,82.88,-0.2378,0.0361,0.2739,0.168286,37.907,-403.08655,-403.076099,-403.075155,-403.122186,9
119185,CC1NC1(CCO)C#N,2.371,77.52,-0.2685,0.0157,0.2842,0.157998,35.771,-419.193463,-419.183368,-419.182424,-419.228984,9
119186,CC1OC1(CCO)C#C,0.7123,78.89,-0.2582,0.0253,0.2835,0.155232,37.243,-422.96822,-422.957809,-422.956865,-423.004004,9
119187,CC1OC1(CCO)C#N,3.1101,73.62,-0.2773,0.0042,0.2816,0.144911,35.17,-439.073805,-439.063744,-439.0628,-439.10943,9
119188,CCCC1(CC1C)C#C,0.8185,93.37,-0.2355,0.0573,0.2928,0.203019,40.032,-351.122308,-351.111514,-351.11057,-351.158158,9
119189,CCCC1(CC1C)C#N,4.2251,87.79,-0.2756,0.039,0.3146,0.192927,37.805,-367.23151,-367.221085,-367.220141,-367.267252,9
119190,CCCC1(CC1O)C#C,1.6761,85.94,-0.2397,0.0498,0.2895,0.179359,38.801,-387.04476,-387.034281,-387.033336,-387.080214,9
119191,CCCC1(CC1O)C#N,4.5055,80.52,-0.2782,0.0319,0.31,0.169217,36.586,-403.153181,-403.143063,-403.142119,-403.188552,9
119192,CCCC1(CN1C)C#C,1.4805,89.9,-0.2285,0.0449,0.2734,0.191132,39.033,-367.151149,-367.140609,-367.139665,-367.186586,9
119193,CCCC1(CN1C)C#N,4.7803,84.34,-0.2512,0.0255,0.2767,0.180874,36.934,-383.259076,-383.248863,-383.247919,-383.294442,9
119194,CCCC1(NC1C)C#C,1.0052,90.17,-0.2352,0.0394,0.2746,0.191719,39.152,-367.166698,-367.156043,-367.155098,-367.202497,9
119195,CCCC1(NC1C)C#N,3.0706,84.75,-0.2657,0.0192,0.2848,0.181487,37.006,-383.273953,-383.26366,-383.262716,-383.309623,9
119196,CCCC1(OC1C)C#C,1.6851,86.18,-0.2566,0.0288,0.2854,0.178669,38.494,-387.048371,-387.037764,-387.03682,-387.084265,9
119197,CCCC1(OC1C)C#N,4.1169,80.85,-0.2927,0.0081,0.3008,0.168395,36.415,-403.154344,-403.144088,-403.143144,-403.190081,9
119198,CCNC1(CC1C)C#N,4.9076,84.78,-0.2328,0.0332,0.266,0.181151,37.453,-383.266697,-383.256379,-383.255435,-383.302366,9
119199,CCNC1(CC1N)C#N,5.1092,81.52,-0.2241,0.0324,0.2565,0.170809,36.546,-399.314216,-399.30426,-399.303316,-399.349272,9
119200,CCNC1(CC1O)C#N,3.8044,77.74,-0.233,0.025,0.258,0.157962,35.767,-419.191041,-419.18123,-419.180286,-419.22606,9
119201,CCOC1(CC1C)C#C,0.8323,86.91,-0.2375,0.041,0.2785,0.178649,38.539,-387.041364,-387.030818,-387.029874,-387.07705,9
119202,CCOC1(CC1C)C#N,3.7668,81.45,-0.2692,0.0221,0.2914,0.168462,36.403,-403.148605,-403.138419,-403.137475,-403.184143,9
119203,CCOC1(CC1N)C#N,4.546,77.66,-0.2413,0.0168,0.258,0.157532,36.032,-419.189123,-419.179051,-419.178107,-419.224523,9
119204,CCOC1(CC1O)C#C,2.2712,79.38,-0.2402,0.0283,0.2685,0.155286,37.071,-422.963374,-422.953298,-422.952354,-422.998498,9
119205,CCOC1(CC1O)C#N,3.6098,74.1,-0.2664,0.0081,0.2745,0.144936,35.019,-439.069252,-439.05949,-439.058545,-439.104322,9
119206,CN1CC1(CCO)C#C,0.8969,82.72,-0.2309,0.0413,0.2722,0.167684,37.784,-403.071114,-403.060773,-403.059829,-403.106421,9
119207,CN1CC1(CCO)C#N,3.9574,77.22,-0.2538,0.0215,0.2753,0.157399,35.688,-419.178714,-419.168701,-419.167757,-419.213926,9
119208,CNCC1(NC1C)C#N,2.9278,81.85,-0.229,0.016,0.245,0.17023,36.187,-399.306609,-399.296416,-399.295471,-399.342183,9
119209,CNCC1(OC1C)C#N,4.1326,77.91,-0.2342,0.0046,0.2387,0.157105,35.602,-419.186516,-419.176351,-419.175407,-419.222222,9
119210,COCC1(CC1C)C#C,1.1032,87.25,-0.2361,0.0518,0.2878,0.179346,38.239,-387.034694,-387.024194,-387.023249,-387.070128,9
119211,COCC1(CC1C)C#N,4.1734,81.58,-0.2686,0.0328,0.3014,0.169259,36.01,-403.143217,-403.133105,-403.132161,-403.178482,9
119212,COCC1(CC1O)C#C,2.5427,79.93,-0.2247,0.0457,0.2703,0.156343,36.481,-422.96025,-422.950361,-422.949417,-422.994911,9
119213,COCC1(CC1O)C#N,4.6154,74.42,-0.251,0.0261,0.2771,0.146218,34.256,-439.067815,-439.05831,-439.057366,-439.102306,9
119214,COCC1(CN1C)C#C,2.3895,83.6,-0.2312,0.0443,0.2755,0.167266,37.208,-403.062879,-403.052564,-403.05162,-403.098247,9
119215,COCC1(CN1C)C#N,3.8425,77.47,-0.2537,0.0178,0.2715,0.157305,35.104,-419.16871,-419.15874,-419.157796,-419.204107,9
119216,COCC1(NC1C)C#C,1.4432,83.79,-0.2372,0.04,0.2772,0.167694,37.414,-403.07612,-403.065651,-403.064707,-403.111902,9
119217,COCC1(NC1C)C#N,3.8698,78.43,-0.2673,0.0195,0.2867,0.157532,35.254,-419.183081,-419.173003,-419.172058,-419.218635,9
119218,COCC1(OC1C)C#C,2.6617,79.83,-0.2557,0.0283,0.284,0.154667,36.74,-422.95672,-422.946307,-422.945363,-422.992586,9
119219,COCC1(OC1C)C#N,5.0945,74.55,-0.2735,0.0072,0.2808,0.144423,34.668,-439.062385,-439.052334,-439.051389,-439.098038,9
119220,NC1CC1(CCO)C#N,4.2811,77.06,-0.2421,0.0354,0.2775,0.158175,36.378,-419.191548,-419.181216,-419.180272,-419.227626,9
119221,OCCC1(CC1O)C#C,2.3522,78.65,-0.242,0.0472,0.2892,0.155832,37.587,-422.96459,-422.954277,-422.953333,-422.999977,9
119222,OCCC1(CC1O)C#N,3.6765,73.23,-0.2682,0.0268,0.295,0.14584,35.316,-439.07309,-439.063216,-439.062272,-439.108257,9
119223,CC1CC1(CCO)C=O,2.2387,80.64,-0.2477,-0.0215,0.2263,0.179837,37.338,-424.224846,-424.214427,-424.213482,-424.260608,9
119224,CC1NC1(CCO)C=O,2.5328,77.12,-0.2539,-0.0369,0.2169,0.168837,36.332,-440.27025,-440.260038,-440.259094,-440.305946,9
119225,CC1OC1(CCO)C=O,2.6109,73.36,-0.2585,-0.0395,0.219,0.155784,35.809,-460.150816,-460.140642,-460.139698,-460.18669,9
119226,CCCC1(CC1C)C=O,3.0017,87.95,-0.2453,-0.0131,0.2322,0.203501,38.532,-388.305614,-388.295033,-388.294089,-388.341461,9
119227,CCCC1(CC1O)C=O,2.5237,80.36,-0.249,-0.0229,0.2261,0.17937,37.529,-424.227336,-424.216856,-424.215912,-424.263234,9
119228,CCCC1(CN1C)C=O,2.9467,84.09,-0.2367,-0.0217,0.215,0.191577,37.71,-404.335137,-404.324728,-404.323784,-404.37067,9
119229,CCCC1(NC1C)C=O,2.4038,85.21,-0.2539,-0.0275,0.2264,0.192073,37.637,-404.349126,-404.338696,-404.337752,-404.384961,9
119230,CCCC1(OC1C)C=O,2.4979,80.69,-0.2526,-0.0337,0.2189,0.178993,37.166,-424.23062,-424.220146,-424.219202,-424.266751,9
119231,CCOC1(CC1C)C=O,2.8196,81.68,-0.2389,-0.0186,0.2203,0.179195,37.098,-424.223801,-424.213478,-424.212534,-424.259431,9
119232,CCOC1(CC1O)C=O,2.3169,74.32,-0.2443,-0.0262,0.2181,0.155702,35.658,-460.145376,-460.135499,-460.134554,-460.180508,9
119233,CN1CC1(CCO)C=O,2.4221,76.78,-0.2413,-0.0272,0.2141,0.1684,36.368,-440.255649,-440.245551,-440.244607,-440.290847,9
119234,COCC1(CC1C)C=O,3.5516,81.53,-0.2447,-0.0175,0.2273,0.179387,36.857,-424.217734,-424.207255,-424.206311,-424.253787,9
119235,COCC1(CC1O)C=O,2.9954,74.09,-0.249,-0.0222,0.2267,0.155573,35.731,-460.140246,-460.129945,-460.129001,-460.176357,9
119236,COCC1(CN1C)C=O,2.088,77.09,-0.2383,-0.0269,0.2114,0.167769,35.957,-440.245517,-440.235273,-440.234329,-440.2815,9
119237,COCC1(NC1C)C=O,2.5732,76.47,-0.2517,-0.0341,0.2176,0.168604,35.837,-440.259859,-440.24973,-440.248785,-440.29523,9
119238,COCC1(OC1C)C=O,3.0281,74.41,-0.2529,-0.032,0.2209,0.155068,35.396,-460.138945,-460.128707,-460.127763,-460.174805,9
119239,OCCC1(CC1O)C=O,3.6369,73.15,-0.2535,-0.024,0.2294,0.156426,36.102,-460.147294,-460.137215,-460.136271,-460.182644,9
119240,CCCC1(CC1)NC=O,3.4436,83.15,-0.246,0.0297,0.2757,0.19299,37.255,-404.369482,-404.35925,-404.358306,-404.405395,9
119241,CCCC1(CC1)OC=O,3.9492,79.97,-0.2707,0.0055,0.2762,0.180069,36.249,-424.242655,-424.232598,-424.231654,-424.27835,9
119242,CCCC1(CC1)CC=O,2.5883,86.29,-0.2447,-0.0205,0.2242,0.203322,38.016,-388.295885,-388.285329,-388.284385,-388.332842,9
119243,CCCC1(CC=O)CN1,3.3821,83.0,-0.2367,-0.0181,0.2186,0.1922,37.088,-404.336678,-404.326297,-404.325352,-404.373335,9
119244,CCCC1(CC=O)CO1,2.723,79.76,-0.2477,-0.0248,0.2229,0.179189,36.448,-424.22072,-424.21037,-424.209426,-424.257416,9
119245,CCOC1(CC1)CC=O,2.7425,79.72,-0.2437,-0.0186,0.2251,0.179097,36.617,-424.216329,-424.206064,-424.20512,-424.252734,9
119246,COCC1(CC1)NC=O,2.8865,76.86,-0.2444,0.0291,0.2735,0.169212,35.389,-440.283281,-440.273252,-440.272308,-440.319576,9
119247,COCC1(CC1)OC=N,3.7581,78.58,-0.2532,0.0324,0.2856,0.168701,35.404,-440.25274,-440.242793,-440.241849,-440.288346,9
119248,COCC1(CC1)OC=O,4.5797,73.79,-0.2653,0.0148,0.2801,0.156402,34.444,-460.156207,-460.146432,-460.145487,-460.191621,9
119249,COCC1(CC1)CC=O,2.7587,80.17,-0.2437,-0.0199,0.2238,0.179423,36.255,-424.209794,-424.199464,-424.198519,-424.246486,9
119250,COCC1(CC=O)CN1,4.076,77.06,-0.2327,-0.0042,0.2285,0.168444,35.248,-440.252966,-440.242917,-440.241973,-440.289033,9
119251,COCC1(CC=O)CO1,2.6631,72.86,-0.2494,-0.0258,0.2236,0.155388,34.657,-460.133165,-460.123018,-460.122073,-460.170012,9
119252,C1CC1(CCO)NC=O,2.7756,75.72,-0.2498,0.0243,0.2741,0.169669,35.96,-440.289625,-440.279654,-440.27871,-440.3253,9
119253,OCCC1(CC1)OC=N,2.1494,77.55,-0.2604,0.0217,0.2821,0.168823,36.007,-440.25966,-440.249608,-440.248663,-440.295485,9
119254,C1CC1(CCO)OC=O,3.2471,72.71,-0.2717,0.0034,0.2751,0.156597,35.011,-460.162474,-460.152612,-460.151668,-460.198036,9
119255,C1CC1(CCO)CC=O,2.4944,79.09,-0.2469,-0.0227,0.2243,0.179933,36.731,-424.215566,-424.205229,-424.204285,-424.252401,9
119256,OCCC1(CC=O)CN1,4.5099,75.88,-0.238,-0.0188,0.2192,0.168784,35.795,-440.255245,-440.245112,-440.244168,-440.291581,9
119257,OCCC1(CC=O)CO1,2.1956,72.4,-0.2502,-0.0274,0.2227,0.155755,35.185,-460.140029,-460.129893,-460.128949,-460.176536,9
119258,CCCC1(CC1)OCC,0.9157,89.94,-0.2431,0.0826,0.3257,0.226548,40.37,-389.482105,-389.471069,-389.470125,-389.518886,9
119259,CCCC1(CC1)CCC,0.1388,96.52,-0.2599,0.08,0.3399,0.250719,41.786,-353.560844,-353.549527,-353.548583,-353.598066,9
119260,CCCC1(CO1)CCC,1.5775,89.51,-0.2574,0.0795,0.3369,0.226849,40.128,-389.484782,-389.473682,-389.472738,-389.521916,9
119261,CCCC1(CC1)CCO,1.3356,89.27,-0.2604,0.0784,0.3387,0.227399,40.488,-389.4808,-389.469727,-389.468783,-389.517758,9
119262,CCCC1(CCO)CO1,1.3276,82.05,-0.2563,0.075,0.3312,0.20363,38.846,-425.406556,-425.395732,-425.394788,-425.443305,9
119263,CCCC1(CC1)COC,0.9562,90.33,-0.2509,0.0799,0.3308,0.227019,39.941,-389.475155,-389.464089,-389.463145,-389.512248,9
119264,CCCC1(COC)CN1,0.8327,86.61,-0.2401,0.0751,0.3152,0.215816,39.035,-405.5168,-405.505848,-405.504904,-405.554043,9
119265,CCCC1(COC)CO1,1.4641,82.98,-0.2595,0.0749,0.3344,0.202972,38.341,-425.399854,-425.388939,-425.387995,-425.437501,9
119266,CCOC1(CC1)CCO,0.5466,82.67,-0.2456,0.0808,0.3263,0.203131,39.116,-425.402294,-425.391457,-425.390512,-425.439011,9
119267,CCOC1(CC1)COC,1.5472,83.89,-0.2473,0.0872,0.3345,0.202748,38.631,-425.393602,-425.38277,-425.381826,-425.430298,9
119268,COCC1(CC1)CCO,1.9015,82.85,-0.2509,0.0751,0.3261,0.203753,38.648,-425.395633,-425.384826,-425.383882,-425.432494,9
119269,COCC1(CCO)CN1,3.0265,79.39,-0.2391,0.0769,0.3161,0.192918,37.648,-441.438141,-441.427518,-441.426574,-441.474539,9
119270,COCC1(CCO)CO1,2.3624,75.81,-0.2563,0.0791,0.3354,0.179702,37.055,-461.319089,-461.308496,-461.307551,-461.355775,9
119271,COCC1(CC1)COC,1.3397,84.26,-0.2472,0.0872,0.3345,0.203285,38.155,-425.389336,-425.378529,-425.377584,-425.425962,9
119272,COCC1(CN1)COC,1.6856,79.38,-0.2331,0.0816,0.3147,0.192526,37.177,-441.43167,-441.421061,-441.420117,-441.468144,9
119273,COCC1(CO1)COC,3.4182,75.98,-0.2473,0.0759,0.3232,0.179203,36.552,-461.308074,-461.297535,-461.296591,-461.344732,9
119274,C1CC1(CCO)CCO,0.5919,82.02,-0.2617,0.0776,0.3394,0.203991,39.222,-425.400875,-425.390023,-425.389078,-425.437638,9
119275,C1C(N1)(CCO)CCO,1.1742,78.47,-0.2315,0.068,0.2995,0.193059,38.167,-441.443997,-441.433373,-441.432429,-441.480694,9
119276,C1C(O1)(CCO)CCO,1.1857,74.98,-0.2597,0.0747,0.3344,0.179987,37.64,-461.326092,-461.315392,-461.314448,-461.362948,9
119277,CCCC1(CCC1)C#C,0.6028,92.03,-0.2524,0.0519,0.3043,0.20419,38.386,-351.120968,-351.110778,-351.109834,-351.156128,9
119278,CCCC1(CCC1)C#N,4.011,86.52,-0.2992,0.0332,0.3324,0.194051,36.225,-367.230362,-367.220511,-367.219567,-367.26545,9
119279,CCCC1(CCN1)C#N,4.7163,83.03,-0.2454,0.0226,0.268,0.182658,35.539,-383.268457,-383.258755,-383.25781,-383.303331,9
119280,CCCC1(CCO1)C#C,1.6031,84.92,-0.2508,0.0278,0.2786,0.180086,36.71,-387.044017,-387.033953,-387.033008,-387.079587,9
119281,CCCC1(CCO1)C#N,4.0828,79.64,-0.2745,0.0088,0.2833,0.169827,34.675,-403.150856,-403.141135,-403.140191,-403.186217,9
119282,CCCC1(COC1)C#C,1.5291,84.44,-0.2514,0.0409,0.2923,0.180402,36.507,-387.038957,-387.028958,-387.028013,-387.074272,9
119283,CCCC1(COC1)C#N,3.0064,79.22,-0.2689,0.0205,0.2894,0.170217,34.386,-403.146304,-403.136656,-403.135712,-403.181489,9
119284,CCNC1(CCC1)C#N,4.3649,83.57,-0.2369,0.0295,0.2664,0.182506,35.676,-383.267857,-383.258158,-383.257214,-383.302743,9
119285,CCNC1(CNC1)C#N,3.5469,80.27,-0.2367,0.0263,0.263,0.171492,34.718,-399.304619,-399.295105,-399.294161,-399.339308,9
119286,CCNC1(COC1)C#N,3.4055,76.38,-0.2495,0.018,0.2674,0.158574,33.894,-419.18274,-419.17317,-419.172226,-419.218085,9
119287,CCOC1(CCC1)C#C,0.8822,85.32,-0.2516,0.0372,0.2888,0.179962,36.861,-387.041861,-387.031921,-387.030977,-387.076908,9
119288,CCOC1(CCC1)C#N,3.4412,80.09,-0.2737,0.0188,0.2925,0.169686,34.836,-403.149494,-403.139877,-403.138933,-403.184419,9
119289,CCOC1(CNC1)C#N,2.4083,76.8,-0.2407,0.0176,0.2583,0.158338,34.048,-419.183523,-419.173976,-419.173032,-419.218572,9
119290,CCOC1(COC1)C#C,2.0794,78.04,-0.2533,0.0263,0.2795,0.156116,35.012,-422.957184,-422.947393,-422.946449,-422.992645,9
119291,CCOC1(COC1)C#N,2.8688,72.97,-0.2718,0.0066,0.2783,0.14571,33.059,-439.062755,-439.053269,-439.052325,-439.098106,9
119292,CNCC1(CCN1)C#N,5.5405,80.34,-0.2348,0.023,0.2578,0.171328,34.828,-399.301027,-399.291392,-399.290447,-399.335953,9
119293,CNCC1(CCO1)C#N,4.8623,77.02,-0.2319,0.0089,0.2408,0.158812,33.742,-419.185149,-419.175605,-419.174661,-419.220274,9
119294,COCC1(CCC1)C#C,1.3921,85.71,-0.2506,0.0533,0.3039,0.180342,36.585,-387.033491,-387.023531,-387.022587,-387.068561,9
119295,COCC1(CCC1)C#N,4.65,80.28,-0.2693,0.0343,0.3036,0.170175,34.446,-403.142652,-403.133025,-403.132081,-403.177674,9
119296,COCC1(CCN1)C#N,5.4476,76.77,-0.2459,0.0232,0.2691,0.158901,33.66,-419.18099,-419.171539,-419.170595,-419.215797,9
119297,COCC1(CCO1)C#C,1.8952,77.56,-0.2435,0.0246,0.2681,0.156407,34.919,-422.953479,-422.943699,-422.942755,-422.988816,9
119298,COCC1(CCO1)C#N,3.2708,72.44,-0.2611,0.0019,0.263,0.145981,33.02,-439.058977,-439.049359,-439.048415,-439.094719,9
119299,COCC1(CNC1)C#N,3.6781,76.8,-0.2439,0.0292,0.2732,0.159153,33.496,-419.179911,-419.170465,-419.169521,-419.214725,9
119300,COCC1(COC1)C#C,1.8381,78.12,-0.2523,0.0418,0.2941,0.156589,34.716,-422.950918,-422.941156,-422.940212,-422.98611,9
119301,COCC1(COC1)C#N,3.719,72.97,-0.2697,0.0211,0.2908,0.146413,32.603,-439.057943,-439.048538,-439.047593,-439.092981,9
119302,C#CC1(CCC1)CCO,1.0448,84.73,-0.2541,0.0481,0.3022,0.180762,37.134,-387.040698,-387.030711,-387.029766,-387.075706,9
119303,C1CC(C1)(CCO)C#N,3.2104,79.29,-0.2732,0.0291,0.3023,0.170607,34.973,-403.149765,-403.140124,-403.13918,-403.18467,9
119304,OCCC1(CCN1)C#N,4.0978,75.68,-0.2359,0.0261,0.2621,0.159758,33.928,-419.191967,-419.182733,-419.181789,-419.226165,9
119305,OCCC1(CCO1)C#C,0.8511,77.56,-0.2536,0.0241,0.2777,0.156684,35.462,-422.963618,-422.953751,-422.952807,-422.999068,9
119306,OCCC1(CCO1)C#N,3.108,72.33,-0.2728,0.0048,0.2775,0.146369,33.435,-439.070086,-439.060556,-439.059612,-439.105354,9
119307,C1C(CN1)(CCO)C#N,2.4293,75.85,-0.2445,0.0238,0.2683,0.159501,34.038,-419.186925,-419.17745,-419.176506,-419.22166,9
119308,C#CC1(COC1)CCO,2.2321,77.19,-0.253,0.037,0.29,0.156968,35.242,-422.95832,-422.948527,-422.947583,-422.9935,9
119309,C1C(CO1)(CCO)C#N,2.3038,72.03,-0.2704,0.0163,0.2867,0.146731,33.133,-439.065344,-439.055893,-439.054949,-439.100411,9
119310,CCCC1(CCC1)C=O,2.6302,86.38,-0.245,-0.0193,0.2256,0.204078,37.108,-388.298243,-388.287966,-388.287022,-388.334646,9
119311,CCCC1(CCO1)C=O,2.5409,79.16,-0.2434,-0.0323,0.2111,0.180034,35.614,-424.223812,-424.213733,-424.212789,-424.259793,9
119312,CCCC1(COC1)C=O,3.1698,79.09,-0.2538,-0.0295,0.2244,0.180333,35.237,-424.216696,-424.206671,-424.205727,-424.252758,9
119313,CCNC1(COC1)C=O,0.8374,75.9,-0.2295,-0.0333,0.1962,0.169273,34.606,-440.25636,-440.246594,-440.24565,-440.291756,9
119314,CCOC1(CCC1)C=O,2.6607,80.06,-0.2338,-0.0229,0.211,0.180118,35.663,-424.219699,-424.209889,-424.208945,-424.254812,9
119315,CCOC1(COC1)C=O,2.9144,72.69,-0.2499,-0.0404,0.2095,0.156112,33.866,-460.135598,-460.1259,-460.124955,-460.171119,9
119316,COCC1(CCC1)C=O,3.2022,79.94,-0.2391,-0.018,0.2211,0.180486,35.318,-424.213366,-424.203381,-424.202437,-424.24908,9
119317,COCC1(CCO1)C=O,2.7387,72.81,-0.2391,-0.0246,0.2145,0.156172,33.815,-460.134461,-460.124603,-460.123658,-460.17059,9
119318,COCC1(COC1)C=O,3.7234,72.62,-0.2511,-0.03,0.2211,0.156652,33.484,-460.129411,-460.119545,-460.118601,-460.165713,9
119319,C1CC(C1)(CCO)C=O,2.5636,78.81,-0.2497,-0.0237,0.226,0.180987,35.83,-424.220014,-424.210113,-424.209168,-424.255365,9
119320,OCCC1(CCO1)C=O,2.2493,71.91,-0.2467,-0.0357,0.211,0.15659,34.379,-460.14317,-460.133276,-460.132332,-460.179076,9
119321,C1C(CO1)(CCO)C=O,2.4324,72.03,-0.2559,-0.0322,0.2237,0.156889,33.96,-460.136241,-460.12645,-460.125506,-460.172079,9
119322,CCCC12C3C4C(C13)N24,1.6686,81.91,-0.211,0.0701,0.2811,0.170304,31.626,-365.895848,-365.887618,-365.886674,-365.929185,9
119323,CCCC12C3C4C1N4C23,2.061,81.69,-0.2085,0.0692,0.2777,0.170401,31.518,-365.892367,-365.884161,-365.883217,-365.925659,9
119324,CCCC12C3C4C3C1C24,0.1965,85.77,-0.2167,0.0859,0.3026,0.18186,32.579,-349.849429,-349.84109,-349.840145,-349.882769,9
119325,CCCC12C3C4C3N1C24,1.6786,81.74,-0.21,0.0708,0.2808,0.170489,31.54,-365.895095,-365.886919,-365.885975,-365.928265,9
119326,CCOC12C3C4C1N4C23,1.5136,75.14,-0.2099,0.067,0.277,0.146261,30.066,-401.808791,-401.800873,-401.799929,-401.841905,9
119327,CCOC12C3C4C3C1C24,1.0485,79.24,-0.2148,0.0844,0.2993,0.157705,31.16,-385.766981,-385.758917,-385.757973,-385.800187,9
119328,COCC12C3C4C(C13)N24,1.2475,75.27,-0.2134,0.0613,0.2746,0.146449,29.83,-401.805068,-401.79701,-401.796066,-401.83851,9
119329,COCC12C3C4C1N4C23,2.6252,75.21,-0.2097,0.0646,0.2743,0.146643,29.67,-401.802837,-401.794846,-401.793901,-401.83609,9
119330,COCC12C3C4C3C1C24,1.07,79.37,-0.2178,0.0776,0.2955,0.158096,30.73,-385.760172,-385.752047,-385.751102,-385.793471,9
119331,COCC12C3C4C3N1C24,1.1664,75.48,-0.2149,0.0616,0.2765,0.146557,29.77,-401.80565,-401.797681,-401.796737,-401.838844,9
119332,OCCC12C3C4C(C13)N24,1.7379,74.27,-0.2153,0.0648,0.2801,0.147027,30.33,-401.816154,-401.808188,-401.807244,-401.849244,9
119333,OCCC12C3C4C1N4C23,1.0491,74.24,-0.2115,0.0658,0.2773,0.146959,30.259,-401.812418,-401.804419,-401.803475,-401.845556,9
119334,OCCC12C3C4C3C1C24,1.3148,78.3,-0.2198,0.0788,0.2986,0.158466,31.305,-385.769556,-385.761433,-385.760489,-385.802712,9
119335,OCCC12C3C4C3N1C24,1.2843,74.23,-0.2129,0.065,0.278,0.146997,30.319,-401.814692,-401.80668,-401.805736,-401.847844,9
119336,CCCC12C3CC1CC23,0.4696,89.87,-0.2326,0.0905,0.3231,0.206847,33.901,-351.115087,-351.106387,-351.105443,-351.148855,9
119337,CCCC12C3CC1CN23,1.6874,86.07,-0.2295,0.0888,0.3183,0.195114,33.092,-367.156072,-367.147482,-367.146537,-367.189787,9
119338,CCCC12C3CC1OC23,1.8936,82.29,-0.2248,0.084,0.3087,0.182547,32.562,-387.028257,-387.019753,-387.018809,-387.061983,9
119339,CCOC12C3CC1CC23,1.0485,83.21,-0.2264,0.0941,0.3205,0.182648,32.541,-387.030652,-387.022207,-387.021263,-387.064251,9
119340,CCOC12C3CC1OC23,1.3024,75.82,-0.2252,0.0803,0.3055,0.158406,31.174,-422.944248,-422.936014,-422.93507,-422.977747,9
119341,COCC12C3CC1CC23,1.237,83.68,-0.2332,0.0852,0.3185,0.182922,32.142,-387.025976,-387.017436,-387.016492,-387.059862,9
119342,COCC12C3CC1CN23,1.9937,80.02,-0.2341,0.0812,0.3154,0.171292,31.277,-403.067095,-403.05875,-403.057806,-403.100663,9
119343,COCC12C3CC1OC23,2.7611,76.28,-0.2279,0.0814,0.3093,0.158702,30.734,-422.9392,-422.930954,-422.93001,-422.972757,9
119344,COCC12C3CN1CC23,1.1731,79.72,-0.2235,0.0745,0.298,0.171179,31.359,-403.054499,-403.046051,-403.045107,-403.088446,9
119345,OCCC12C3CC1CC23,1.2184,82.43,-0.2361,0.08,0.3161,0.183405,32.653,-387.035271,-387.026766,-387.025822,-387.068911,9
119346,OCCC12C3CC1CN23,1.8542,78.64,-0.2328,0.0779,0.3106,0.171644,31.852,-403.075945,-403.067545,-403.0666,-403.109548,9
119347,OCCC12C3CC1OC23,0.8859,74.87,-0.2278,0.0753,0.3031,0.159097,31.31,-422.948444,-422.940137,-422.939193,-422.982038,9
119348,OCCC12C3CN1CC23,1.5466,78.6,-0.2247,0.0776,0.3024,0.171866,31.808,-403.065578,-403.057246,-403.056302,-403.09907,9
119349,CC12CC(CCO)(C1)C2,1.3736,87.3,-0.2621,0.0811,0.3433,0.205124,36.641,-388.248136,-388.238496,-388.237552,-388.282779,9
119350,CC12CC(CCO)(C1)O2,1.8587,79.84,-0.2316,0.079,0.3105,0.180617,35.733,-424.167688,-424.1582,-424.157256,-424.202158,9
119351,CCCC12CC(C)(C1)C2,0.0445,94.71,-0.2822,0.0913,0.3736,0.22848,37.934,-352.328295,-352.318417,-352.317473,-352.36316,9
119352,CCCC12CC(C)(C1)O2,1.5643,87.46,-0.2267,0.0941,0.3208,0.203887,37.026,-388.24759,-388.237847,-388.236903,-388.28228,9
119353,CCCC12CC(O)(C1)C2,1.392,86.86,-0.2544,0.0823,0.3367,0.205125,36.674,-388.255006,-388.245484,-388.24454,-388.289492,9
119354,CCOC12CC(C)(C1)C2,1.0509,87.95,-0.2436,0.0933,0.3369,0.204651,36.355,-388.251295,-388.241741,-388.240796,-388.285966,9
119355,CCOC12CC(O)(C1)C2,1.1747,80.08,-0.2441,0.0773,0.3214,0.181193,35.142,-424.175066,-424.165857,-424.164913,-424.209355,9
119356,COCC12CC(C)(C1)C2,0.8532,88.48,-0.2508,0.0902,0.341,0.204777,36.087,-388.240206,-388.230601,-388.229657,-388.27488,9
119357,COCC12CC(C)(C1)O2,0.9948,80.92,-0.2303,0.0759,0.3063,0.179893,35.301,-424.156692,-424.147066,-424.146122,-424.191748,9
119358,COCC12CC(O)(C1)C2,2.047,80.69,-0.2535,0.082,0.3355,0.181404,34.828,-424.166897,-424.157642,-424.156698,-424.20121,9
119359,OCCC12CC(O)(C1)C2,1.2101,79.5,-0.2569,0.0771,0.334,0.181759,35.383,-424.174823,-424.165534,-424.16459,-424.2091,9
119360,CCCC12CC(C1)C2=O,2.8222,83.48,-0.2351,0.0155,0.2505,0.18227,33.813,-387.070381,-387.061364,-387.06042,-387.104716,9
119361,CCCC12CC(N1)C2=O,3.3198,80.33,-0.2454,0.0015,0.2469,0.170268,33.334,-403.09947,-403.090494,-403.08955,-403.133815,9
119362,CCCC12CC(O1)C2=O,2.5515,76.76,-0.2514,-0.0076,0.2438,0.157312,32.934,-422.979974,-422.971011,-422.970067,-423.014316,9
119363,CCOC12CC(C1)C2=O,2.29,76.82,-0.2275,0.0092,0.2367,0.158154,32.401,-422.990583,-422.981795,-422.980851,-423.024914,9
119364,COCC12CC(C1)C2=O,2.421,77.44,-0.2409,0.0132,0.254,0.158417,32.022,-422.981347,-422.972549,-422.971604,-423.015643,9
119365,COCC12CC(N1)C2=O,2.4459,72.89,-0.2525,-0.0053,0.2473,0.146837,31.454,-439.007978,-438.999371,-438.998427,-439.041777,9
119366,COCC12CC(O1)C2=O,2.3858,70.76,-0.2577,-0.0098,0.2479,0.133347,31.158,-458.888255,-458.879493,-458.878549,-458.922595,9
119367,OCCC12CC(C1)C2=O,2.2635,76.13,-0.2383,0.0123,0.2506,0.158826,32.564,-422.990214,-422.981398,-422.980454,-423.02441,9
119368,OCCC12CC(N1)C2=O,2.3901,72.94,-0.2486,-0.0015,0.2471,0.14684,32.081,-439.01945,-439.010679,-439.009735,-439.053652,9
119369,OCCC12CC(O1)C2=O,1.4351,69.38,-0.2547,-0.0108,0.244,0.13385,31.691,-458.899696,-458.890924,-458.88998,-458.933944,9
119370,CC1C2CC1(CCO)C2,1.1661,86.65,-0.2627,0.0809,0.3436,0.205634,36.173,-388.24049,-388.230953,-388.230009,-388.275169,9
119371,CC1C2CC1(CCO)O2,1.8404,79.1,-0.2341,0.0777,0.3117,0.181082,35.232,-424.157293,-424.147875,-424.146931,-424.191889,9
119372,CC1N2CC1(CCO)C2,1.6368,82.8,-0.2234,0.076,0.2995,0.194038,35.388,-404.26561,-404.256151,-404.255207,-404.30036,9
119373,CCCC12CC(C1)C2C,0.2028,93.97,-0.2763,0.092,0.3683,0.229078,37.426,-352.320522,-352.310788,-352.309844,-352.355302,9
119374,CCCC12CC(C1)C2O,1.4893,86.33,-0.2465,0.0745,0.3209,0.205481,36.253,-388.248255,-388.238799,-388.237855,-388.282821,9
119375,CCCC12CC(O1)C2C,1.6386,86.73,-0.2309,0.0918,0.3227,0.204328,36.478,-388.239699,-388.230078,-388.229134,-388.274423,9
119376,CCCC12CC(O1)C2O,1.7042,79.28,-0.2478,0.0821,0.3298,0.181445,34.594,-424.169261,-424.160196,-424.159252,-424.203501,9
119377,CCCC12CN(C1)C2C,1.9403,90.04,-0.2201,0.0816,0.3017,0.217516,36.639,-368.345758,-368.336106,-368.335161,-368.380595,9
119378,CCOC12CC(C1)C2C,0.8412,87.28,-0.2451,0.0985,0.3436,0.205097,35.946,-388.244527,-388.235047,-388.234103,-388.279203,9
119379,CCOC12CC(C1)C2O,1.5013,80.05,-0.2457,0.0818,0.3275,0.181581,34.701,-424.170995,-424.161833,-424.160888,-424.205298,9
119380,CCOC12CN(C1)C2C,1.6816,83.71,-0.238,0.0835,0.3215,0.193567,35.116,-404.272093,-404.262711,-404.261766,-404.306784,9
119381,COCC12CC(C1)C2C,1.0831,87.74,-0.2514,0.0902,0.3416,0.20529,35.615,-388.232262,-388.222765,-388.221821,-388.266947,9
119382,COCC12CC(C1)C2O,0.9664,80.14,-0.2526,0.0743,0.3269,0.181705,34.425,-424.160108,-424.150897,-424.149953,-424.194571,9
119383,COCC12CC(N1)C2O,1.9548,76.73,-0.2457,0.08,0.3256,0.170867,33.058,-440.201434,-440.192622,-440.191678,-440.235488,9
119384,COCC12CC(O1)C2C,1.2918,80.03,-0.2346,0.0723,0.3069,0.180576,34.648,-424.148642,-424.139251,-424.138306,-424.183376,9
119385,COCC12CC(O1)C2O,1.4954,72.73,-0.2517,0.0638,0.3155,0.157525,32.848,-460.077924,-460.069036,-460.068092,-460.112265,9
119386,COCC12CN(C1)C2C,2.6117,83.81,-0.2223,0.0826,0.3049,0.193664,34.867,-404.257116,-404.24768,-404.246735,-404.291913,9
119387,OCCC12CC(C1)C2O,2.6721,79.06,-0.2497,0.0729,0.3226,0.182023,34.999,-424.168052,-424.158793,-424.157849,-424.202514,9
119388,OCCC12CC(O1)C2O,0.8045,71.79,-0.2509,0.0743,0.3252,0.158124,33.313,-460.089199,-460.080383,-460.079438,-460.123232,9
119389,CCCC12CC(C1)C=C2,0.1801,90.41,-0.2208,0.0179,0.2387,0.206618,34.514,-351.130936,-351.122238,-351.121294,-351.164488,9
119390,CCCC12CC(O1)C=C2,1.5461,82.82,-0.2315,0.0034,0.2349,0.182299,33.276,-387.051265,-387.042739,-387.041795,-387.084725,9
119391,CCOC12CC(C1)C=C2,0.9298,83.68,-0.2264,0.0141,0.2405,0.182626,33.018,-387.052689,-387.044289,-387.043345,-387.08599,9
119392,COCC12CC(C1)C=C2,1.0508,84.15,-0.2213,0.0192,0.2406,0.182855,32.68,-387.043708,-387.035253,-387.034308,-387.077168,9
119393,COCC12CC(O1)C=C2,1.1414,76.15,-0.233,0.0043,0.2372,0.158495,31.464,-422.961311,-422.952978,-422.952034,-422.994901,9
119394,OCCC12CC(C1)C=C2,1.2678,83.06,-0.2233,0.0153,0.2386,0.183248,33.224,-387.050907,-387.04244,-387.041496,-387.08425,9
119395,OCCC12CC(O1)C=C2,1.9473,75.19,-0.2364,-0.0013,0.2352,0.15902,31.986,-422.971456,-422.963181,-422.962237,-423.004713,9
119396,CCCC12CC(C1)CC2,0.0787,92.65,-0.2807,0.0847,0.3654,0.230992,35.672,-352.361714,-352.352703,-352.351759,-352.395657,9
119397,CCCC12CC(C1)CO2,1.3909,85.88,-0.2331,0.0872,0.3204,0.206755,34.3,-388.28245,-388.2737,-388.272756,-388.316112,9
119398,CCCC12CC(C1)OC2,1.7962,85.26,-0.234,0.0792,0.3132,0.20682,34.265,-388.277766,-388.268986,-388.268042,-388.311572,9
119399,CCCC12CC(CC1)O2,1.451,85.42,-0.2395,0.0856,0.3251,0.206761,34.477,-388.2862,-388.277351,-388.276407,-388.320023,9
119400,CCOC12CC(C1)CC2,0.9664,85.97,-0.2395,0.0884,0.3279,0.2071,34.154,-388.283536,-388.274814,-388.27387,-388.317293,9
119401,CCOC12CC(C1)OC2,1.572,78.64,-0.239,0.0791,0.3181,0.182772,32.81,-424.197587,-424.189055,-424.188111,-424.231342,9
119402,COCC12CC(C1)CC2,0.9448,86.42,-0.2505,0.0864,0.337,0.207292,33.823,-388.275112,-388.266382,-388.265438,-388.308788,9
119403,COCC12CC(C1)CO2,0.6861,79.37,-0.2356,0.0862,0.3218,0.182901,32.531,-424.193686,-424.185129,-424.184185,-424.227368,9
119404,COCC12CC(C1)OC2,2.532,79.07,-0.2341,0.0796,0.3136,0.183089,32.435,-424.190748,-424.18223,-424.181286,-424.224345,9
119405,COCC12CC(CC1)O2,0.9971,78.82,-0.2429,0.0764,0.3193,0.182947,32.651,-424.197072,-424.188441,-424.187496,-424.230923,9
119406,OCCC12CC(C1)CC2,1.3192,85.3,-0.2615,0.0809,0.3425,0.207625,34.395,-388.281615,-388.272824,-388.27188,-388.315364,9
119407,OCCC12CC(C1)CO2,1.6628,78.48,-0.2359,0.0825,0.3185,0.183277,33.077,-424.202474,-424.193892,-424.192947,-424.236123,9
119408,OCCC12CC(C1)OC2,1.479,77.99,-0.2363,0.0754,0.3117,0.183407,32.997,-424.197559,-424.188987,-424.188043,-424.231214,9
119409,OCCC12CC(CC1)O2,1.9287,77.79,-0.2446,0.0798,0.3245,0.183458,33.195,-424.206358,-424.197757,-424.196813,-424.239997,9
119410,CC12CC1(CCO)CC2,1.0676,86.78,-0.2376,0.0816,0.3192,0.204812,37.341,-388.266707,-388.256728,-388.255784,-388.301749,9
119411,CC12CC1(CCO)CO2,1.8478,79.37,-0.2262,0.0764,0.3026,0.180719,35.854,-424.183996,-424.174266,-424.173322,-424.218911,9
119412,CC12CC1(CCO)OC2,1.145,79.63,-0.2266,0.0787,0.3053,0.180669,35.912,-424.184317,-424.174545,-424.173601,-424.219314,9
119413,CC12CCC1(CCO)N2,0.5805,83.35,-0.2163,0.0755,0.2917,0.193368,36.653,-404.308726,-404.298886,-404.297942,-404.343668,9
119414,CC12CCC1(CCO)O2,0.9802,79.57,-0.2398,0.0788,0.3186,0.180369,36.146,-424.197012,-424.187187,-424.186243,-424.232071,9
119415,CCCC12CC1(C)CC2,0.2543,94.19,-0.234,0.0861,0.3201,0.228204,38.607,-352.346477,-352.336288,-352.335344,-352.381677,9
119416,CCCC12CC1(C)CO2,1.6299,87.11,-0.2237,0.0848,0.3085,0.204083,37.164,-388.264308,-388.254333,-388.253389,-388.299458,9
119417,CCCC12CC1(C)OC2,1.8035,86.68,-0.2232,0.0796,0.3028,0.204101,37.137,-388.263906,-388.253946,-388.253002,-388.299052,9
119418,CCCC12CC1(O)CC2,1.0674,86.85,-0.2375,0.0819,0.3194,0.204659,37.417,-388.269614,-388.259726,-388.258782,-388.304575,9
119419,CCCC12CC1(O)CO2,1.9345,79.95,-0.2256,0.0732,0.2988,0.180568,35.931,-424.185515,-424.175874,-424.174929,-424.220361,9
119420,CCCC12CCC1(C)O2,1.7023,86.99,-0.2364,0.0878,0.3242,0.203761,37.419,-388.277069,-388.267019,-388.266075,-388.312337,9
119421,CCOC12CC1(C)CC2,0.689,87.64,-0.2371,0.0958,0.333,0.204075,37.164,-388.265586,-388.255632,-388.254688,-388.300699,9
119422,CCOC12CC1(C)OC2,1.9679,80.31,-0.2264,0.0798,0.3062,0.1799,35.735,-424.180871,-424.171136,-424.170192,-424.215903,9
119423,CCOC12CC1(O)CC2,1.8567,80.33,-0.2212,0.0786,0.2998,0.180086,36.201,-424.185652,-424.175785,-424.17484,-424.22092,9
119424,COCC12CC1(C)CC2,1.1546,87.65,-0.2338,0.0837,0.3175,0.204589,36.749,-388.259151,-388.249295,-388.248351,-388.293864,9
119425,COCC12CC1(C)CO2,1.4613,80.02,-0.2256,0.0684,0.294,0.180393,35.341,-424.174549,-424.164836,-424.163892,-424.209467,9
119426,COCC12CC1(C)OC2,2.2364,80.58,-0.2293,0.0738,0.3032,0.180338,35.3,-424.175727,-424.166025,-424.165081,-424.210751,9
119427,COCC12CC1(O)CC2,2.6744,79.92,-0.2162,0.0703,0.2865,0.181296,35.367,-424.182799,-424.173369,-424.172424,-424.217059,9
119428,COCC12CC1(O)CO2,2.5239,72.26,-0.2284,0.0506,0.279,0.156957,34.069,-460.094765,-460.085439,-460.084495,-460.129208,9
119429,COCC12CCC1(C)N2,2.4681,84.12,-0.2112,0.076,0.2873,0.193369,36.009,-404.301817,-404.292121,-404.291176,-404.336342,9
119430,COCC12CCC1(C)O2,1.5093,80.27,-0.2415,0.0782,0.3197,0.180006,35.597,-424.187736,-424.177962,-424.177018,-424.22279,9
119431,OCCC12CC1(O)CC2,2.2432,79.48,-0.2408,0.0803,0.3211,0.181196,36.176,-424.18971,-424.180014,-424.17907,-424.224557,9
119432,OCCC12CC1(O)CO2,2.1909,72.38,-0.2297,0.0694,0.2991,0.15728,34.634,-460.105797,-460.09642,-460.095476,-460.140404,9
119433,CCCC12CC(=O)C1N2,2.7547,81.22,-0.2401,-0.0189,0.2213,0.170246,33.683,-403.134278,-403.125184,-403.12424,-403.168821,9
119434,CCCC12CC(=O)C1O2,3.365,77.23,-0.2422,-0.0257,0.2165,0.15704,33.284,-423.011018,-423.001942,-423.000998,-423.045555,9
119435,CCCC12CC1C(=N)O2,3.1219,82.23,-0.2563,0.023,0.2793,0.170203,33.74,-403.132486,-403.123473,-403.122528,-403.16683,9
119436,CCCC12CC1C(=O)C2,3.6152,84.63,-0.2372,-0.0045,0.2328,0.181556,34.596,-387.093693,-387.084462,-387.083518,-387.128259,9
119437,CCCC12CC1C(=O)N2,4.0564,80.67,-0.2427,0.012,0.2547,0.170599,33.776,-403.15323,-403.144219,-403.143275,-403.187509,9
119438,CCCC12CC1C(=O)O2,4.44,76.76,-0.2714,0.0049,0.2763,0.158187,32.711,-423.036347,-423.027494,-423.02655,-423.070608,9
119439,CCCC12CN1C(=O)C2,4.3065,80.22,-0.2448,-0.0074,0.2373,0.169893,33.768,-403.141388,-403.132271,-403.131327,-403.175895,9
119440,CCOC12CC1C(=O)C2,3.8332,77.94,-0.2409,-0.0095,0.2314,0.157217,33.212,-423.009605,-423.000589,-422.999644,-423.044167,9
119441,COCC12CC(=O)C1N2,3.3839,74.23,-0.2408,-0.0196,0.2213,0.14647,31.883,-439.045325,-439.036509,-439.035565,-439.079622,9
119442,COCC12CC(=O)C1O2,3.9274,70.23,-0.244,-0.027,0.2169,0.133183,31.509,-458.920599,-458.911763,-458.910819,-458.955059,9
119443,COCC12CC1C(=N)O2,3.4275,75.4,-0.2588,0.0213,0.2801,0.146343,31.973,-439.041853,-439.03304,-439.032095,-439.076154,9
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119445,COCC12CC1C(=O)N2,4.3299,74.02,-0.245,0.0107,0.2557,0.146861,31.945,-439.064256,-439.055499,-439.054555,-439.098321,9
119446,COCC12CC1C(=O)O2,4.5668,69.9,-0.2728,0.0028,0.2756,0.134375,30.928,-458.945763,-458.937129,-458.936185,-458.979905,9
119447,COCC12CN1C(=O)C2,3.3836,72.24,-0.2478,-0.0114,0.2363,0.146309,31.963,-439.052371,-439.043596,-439.042651,-439.086425,9
119448,OCCC12CC(=O)C1N2,3.1148,73.74,-0.2426,-0.0214,0.2213,0.14675,32.443,-439.05373,-439.044824,-439.043879,-439.088171,9
119449,OCCC12CC(=O)C1O2,2.5648,69.78,-0.2467,-0.03,0.2167,0.133699,31.998,-458.930602,-458.921781,-458.920836,-458.964931,9
119450,OCCC12CC1C(=N)O2,1.6492,74.65,-0.261,0.0184,0.2794,0.146827,32.479,-439.052293,-439.043515,-439.042571,-439.086472,9
119451,OCCC12CC1C(=O)C2,3.8142,77.16,-0.2396,-0.0069,0.2327,0.158096,33.335,-423.013451,-423.004422,-423.003478,-423.047883,9
119452,OCCC12CC1C(=O)N2,4.2216,73.25,-0.2455,0.0095,0.2549,0.14711,32.534,-439.072672,-439.06386,-439.062915,-439.106799,9
119453,OCCC12CC1C(=O)O2,3.0379,69.26,-0.2702,0.0002,0.2704,0.134842,31.439,-458.956035,-458.94743,-458.946486,-458.990083,9
119454,OCCC12CN1C(=O)C2,4.9392,72.84,-0.2473,-0.0099,0.2374,0.146436,32.488,-439.060562,-439.051663,-439.050719,-439.094893,9
119455,CC1CC2(CCO)CC12,1.1336,86.41,-0.2441,0.081,0.3251,0.205128,36.986,-388.26282,-388.252986,-388.252041,-388.297723,9
119456,CC1CC2(CCO)CN12,2.7669,82.63,-0.2259,0.0769,0.3028,0.193386,36.218,-404.302776,-404.293036,-404.292091,-404.337738,9
119457,CC1CC2(CCO)NC12,0.6786,83.07,-0.2214,0.0766,0.298,0.193623,36.274,-404.303952,-404.294227,-404.293283,-404.338834,9
119458,CC1CC2(CCO)OC12,1.236,79.25,-0.2461,0.0767,0.3228,0.180803,35.6,-424.190239,-424.180574,-424.17963,-424.225168,9
119459,CC1OC2(CCO)CC12,1.0246,79.45,-0.2297,0.0785,0.3082,0.180892,35.625,-424.185634,-424.176031,-424.175087,-424.220394,9
119460,CCCC12CC(C)C1O2,1.7008,86.72,-0.2426,0.0868,0.3294,0.204226,36.863,-388.270406,-388.260533,-388.259589,-388.305475,9
119461,CCCC12CC(O)C1N2,2.6038,83.08,-0.2443,0.0698,0.314,0.193809,36.024,-404.313263,-404.303617,-404.302673,-404.348197,9
119462,CCCC12CC(O)C1O2,2.2257,79.04,-0.2463,0.0799,0.3262,0.18109,35.223,-424.196657,-424.18723,-424.186286,-424.231414,9
119463,CCCC12CC1C(C)C2,0.2516,93.89,-0.2404,0.0881,0.3285,0.22853,38.252,-352.342668,-352.332619,-352.331675,-352.377734,9
119464,CCCC12CC1C(C)O2,1.3727,86.98,-0.2267,0.0867,0.3135,0.204345,36.869,-388.265662,-388.255865,-388.254921,-388.300528,9
119465,CCCC12CC1C(O)C2,1.4413,86.66,-0.2435,0.0777,0.3212,0.205054,36.966,-388.268371,-388.258594,-388.25765,-388.303261,9
119466,CCOC12CC1C(C)C2,0.7713,87.19,-0.238,0.0929,0.3309,0.204291,36.864,-388.261035,-388.251205,-388.250261,-388.296072,9
119467,CCOC12CC1C(O)C2,1.5768,79.98,-0.2377,0.0759,0.3136,0.180814,35.56,-424.186257,-424.176707,-424.175763,-424.221122,9
119468,CCOC12CC1N(C)C2,1.63,84.28,-0.2032,0.0925,0.2958,0.192363,35.998,-404.290479,-404.280763,-404.279819,-404.32544,9
119469,COCC12CC(C)C1N2,0.8698,83.79,-0.2463,0.0827,0.3289,0.193438,35.565,-404.299691,-404.290031,-404.289087,-404.334577,9
119470,COCC12CC(C)C1O2,1.4621,80.17,-0.2481,0.0788,0.3268,0.180404,35.073,-424.180872,-424.171234,-424.17029,-424.215839,9
119471,COCC12CC(O)C1N2,2.1408,76.43,-0.247,0.0689,0.3159,0.170067,34.211,-440.225322,-440.21595,-440.215006,-440.260012,9
119472,COCC12CC(O)C1O2,2.5846,72.46,-0.249,0.0713,0.3203,0.157269,33.448,-460.10668,-460.09748,-460.096536,-460.141349,9
119473,COCC12CC1C(C)C2,1.132,87.51,-0.2398,0.0874,0.3273,0.204728,36.45,-388.25505,-388.245226,-388.244282,-388.289999,9
119474,COCC12CC1C(C)O2,1.1669,80.21,-0.2288,0.0767,0.3055,0.180444,35.111,-424.175776,-424.166163,-424.165219,-424.210683,9
119475,COCC12CC1C(O)C2,1.4625,80.26,-0.2471,0.0764,0.3235,0.181326,35.137,-424.181613,-424.172108,-424.171163,-424.216293,9
119476,COCC12CN1C(C)C2,0.9447,83.73,-0.2286,0.0759,0.3045,0.193039,35.672,-404.294206,-404.284483,-404.283539,-404.329294,9
119477,OCCC12CC(O)C1N2,1.9524,75.48,-0.2456,0.0655,0.3112,0.170595,34.692,-440.23366,-440.224305,-440.223361,-440.268295,9
119478,OCCC12CC(O)C1O2,1.6513,71.52,-0.2505,0.0711,0.3216,0.157801,33.928,-460.116549,-460.10739,-460.106446,-460.151052,9
119479,OCCC12CC1C(O)C2,1.7528,79.23,-0.2466,0.0751,0.3216,0.181645,35.702,-424.188485,-424.17892,-424.177976,-424.223215,9
119480,CCCC12CC1C1CC21,0.3253,89.46,-0.2029,0.086,0.2888,0.20551,35.35,-351.091484,-351.082476,-351.081531,-351.125449,9
119481,CCCC12CC1C1CN21,1.2807,86.28,-0.216,0.0741,0.29,0.193837,34.462,-367.132734,-367.123855,-367.122911,-367.166647,9
119482,CCCC12CC1C1NC21,1.6088,86.15,-0.2024,0.0804,0.2828,0.194015,34.537,-367.131547,-367.122689,-367.121745,-367.165429,9
119483,CCCC12CC1C1OC21,1.8976,82.04,-0.225,0.0656,0.2906,0.181365,33.752,-387.016607,-387.007851,-387.006906,-387.050443,9
119484,CCCC12CC1N1CC21,1.6964,85.91,-0.2161,0.0716,0.2877,0.193892,34.388,-367.12992,-367.121051,-367.120106,-367.163818,9
119485,CCCC12CN1C1CC21,1.4559,85.64,-0.2151,0.0769,0.292,0.193948,34.43,-367.131486,-367.122656,-367.121711,-367.165252,9
119486,CCCC12NC1C1CC21,1.8453,85.91,-0.201,0.0831,0.284,0.19405,34.535,-367.133206,-367.124348,-367.123404,-367.167115,9
119487,CCCC12NC1C1NC21,2.8543,82.91,-0.1967,0.0725,0.2692,0.182149,33.881,-383.163362,-383.15459,-383.153646,-383.197232,9
119488,CCCC12NC1C1OC21,3.3839,78.78,-0.2163,0.0585,0.2749,0.169543,33.067,-403.048263,-403.039604,-403.03866,-403.082074,9
119489,CCCC12OC1C1CC21,1.9811,81.99,-0.2254,0.0689,0.2944,0.181348,33.826,-387.020732,-387.011963,-387.011019,-387.05462,9
119490,CCCC12OC1C1NC21,3.3924,78.67,-0.2184,0.061,0.2793,0.169495,33.155,-403.050053,-403.041369,-403.040425,-403.083935,9
119491,CCCC12OC1C1OC21,3.1663,75.05,-0.2463,0.0454,0.2917,0.156884,32.336,-422.934322,-422.925762,-422.924818,-422.968087,9
119492,CCOC12CC1C1CC21,0.8013,82.85,-0.2079,0.0871,0.295,0.181305,33.94,-387.00894,-387.000189,-386.999245,-387.042712,9
119493,CCOC12CC1C1NC21,1.2175,79.54,-0.2074,0.0789,0.2863,0.169748,33.157,-403.048528,-403.039924,-403.038979,-403.082218,9
119494,CCOC12CC1C1OC21,1.2515,75.45,-0.23,0.0638,0.2938,0.157103,32.371,-422.932941,-422.924439,-422.923494,-422.966605,9
119495,CCOC12CC1N1CC21,2.3808,79.44,-0.2191,0.0709,0.29,0.169681,32.961,-403.046503,-403.037884,-403.036939,-403.080285,9
119496,COCC12CC1C1CC21,1.2317,83.05,-0.2037,0.0853,0.2889,0.181741,33.531,-387.003521,-386.994749,-386.993805,-387.037287,9
119497,COCC12CC1C1CN21,1.5557,78.64,-0.2202,0.0587,0.2789,0.17021,32.632,-403.04262,-403.033992,-403.033048,-403.076592,9
119498,COCC12CC1C1NC21,1.3676,79.76,-0.2044,0.0778,0.2822,0.17026,32.701,-403.044641,-403.036061,-403.035117,-403.07826,9
119499,COCC12CC1C1OC21,2.2308,75.6,-0.2288,0.0637,0.2925,0.157561,31.935,-422.929535,-422.921048,-422.920104,-422.963142,9
119500,COCC12CC1N1CC21,1.5205,79.81,-0.2215,0.0658,0.2873,0.170167,32.531,-403.041838,-403.033226,-403.032282,-403.075606,9
119501,COCC12CN1C1CC21,1.7672,79.55,-0.2175,0.0717,0.2893,0.169939,32.694,-403.043498,-403.034886,-403.033942,-403.077131,9
119502,COCC12NC1C1CC21,2.4594,78.41,-0.2029,0.0735,0.2763,0.170612,32.648,-403.044182,-403.03564,-403.034696,-403.077665,9
119503,COCC12NC1C1NC21,3.5804,76.36,-0.1962,0.0694,0.2656,0.158623,31.982,-419.075733,-419.06725,-419.066305,-419.109208,9
119504,COCC12NC1C1OC21,4.0339,72.23,-0.2155,0.0578,0.2733,0.145986,31.173,-438.96053,-438.952154,-438.95121,-438.993967,9
119505,COCC12OC1C1CC21,1.5632,75.75,-0.2277,0.0621,0.2898,0.157477,32.046,-422.931455,-422.922906,-422.921962,-422.96527,9
119506,COCC12OC1C1NC21,2.8478,72.42,-0.2198,0.0556,0.2754,0.145681,31.351,-438.961057,-438.952612,-438.951668,-438.994812,9
119507,COCC12OC1C1OC21,3.2161,68.32,-0.2502,0.0419,0.2921,0.133046,30.536,-458.844213,-458.835874,-458.83493,-458.877942,9
119508,OCCC12CC1C1CC21,1.1272,81.99,-0.2059,0.078,0.2839,0.182153,34.067,-387.011592,-387.002816,-387.001871,-387.045322,9
119509,OCCC12CC1C1CN21,1.8623,78.6,-0.219,0.0676,0.2867,0.17064,33.134,-403.053153,-403.04456,-403.043616,-403.08677,9
119510,OCCC12CC1C1NC21,1.2653,78.69,-0.2052,0.0747,0.2799,0.170634,33.26,-403.051757,-403.043125,-403.042181,-403.085417,9
119511,OCCC12CC1C1OC21,0.8911,74.61,-0.2283,0.0614,0.2897,0.157955,32.481,-422.936727,-422.928192,-422.927248,-422.970367,9
119512,OCCC12CC1N1CC21,2.5148,78.5,-0.2189,0.0671,0.286,0.170467,33.121,-403.049885,-403.04123,-403.040286,-403.083607,9
119513,OCCC12CN1C1CC21,1.7084,78.23,-0.2181,0.073,0.2911,0.17048,33.193,-403.051388,-403.042735,-403.041791,-403.085096,9
119514,OCCC12NC1C1CC21,2.4156,78.52,-0.2038,0.0733,0.2771,0.170643,33.255,-403.05303,-403.044385,-403.043441,-403.086784,9
119515,OCCC12NC1C1NC21,1.794,75.47,-0.1995,0.0678,0.2673,0.158773,32.6,-419.083528,-419.074991,-419.074047,-419.11715,9
119516,OCCC12NC1C1OC21,2.1833,71.38,-0.2196,0.0547,0.2742,0.146157,31.785,-438.968326,-438.959902,-438.958958,-439.001883,9
119517,OCCC12OC1C1CC21,3.0666,74.64,-0.2284,0.0649,0.2933,0.157885,32.553,-422.9401,-422.931538,-422.930594,-422.973867,9
119518,OCCC12OC1C1NC21,4.4745,71.38,-0.2212,0.0574,0.2786,0.146017,31.885,-438.969324,-438.960849,-438.959905,-439.003072,9
119519,OCCC12OC1C1OC21,1.9999,67.62,-0.2499,0.0414,0.2912,0.133403,31.086,-458.854145,-458.845778,-458.844834,-458.887815,9
119520,CCCC12CC1C=CC2,0.2455,90.7,-0.2223,0.0252,0.2475,0.206478,35.101,-351.163634,-351.154629,-351.153685,-351.19749,9
119521,CCCC12CC1N=CO2,1.871,78.89,-0.2413,0.0184,0.2597,0.171333,32.397,-403.154702,-403.146127,-403.145183,-403.18838,9
119522,CCCC12CC=CC1N2,1.5011,86.97,-0.224,0.0094,0.2334,0.195245,34.243,-367.207594,-367.198706,-367.197762,-367.241467,9
119523,CCCC12CC=CC1O2,1.7205,83.14,-0.2414,0.0048,0.2461,0.182181,33.725,-387.089813,-387.080966,-387.080022,-387.123716,9
119524,CCOC12CC1C=CC2,1.004,84.16,-0.2267,0.0213,0.248,0.182171,33.749,-387.081831,-387.073052,-387.072108,-387.115538,9
119525,COCC12CC1C=CC2,0.9639,84.54,-0.2258,0.0235,0.2492,0.182723,33.261,-387.076834,-387.068072,-387.067128,-387.11061,9
119526,COCC12CC1N=CO2,2.5229,72.21,-0.2425,0.0167,0.2592,0.147631,30.572,-439.06489,-439.056561,-439.055616,-439.09842,9
119527,COCC12CC=CC1N2,1.4918,80.69,-0.2277,0.0083,0.236,0.171449,32.431,-403.119686,-403.11105,-403.110106,-403.1534,9
119528,COCC12CC=CC1O2,2.3347,76.9,-0.2442,0.0032,0.2475,0.158364,31.899,-423.000867,-422.992282,-422.991337,-423.034575,9
119529,OCCC12CC1C=CC2,1.3531,83.34,-0.2248,0.0234,0.2482,0.18308,33.83,-387.08374,-387.074955,-387.074011,-387.11741,9
119530,OCCC12CC1N=CO2,2.2313,71.54,-0.2442,0.0161,0.2603,0.147882,31.146,-439.074532,-439.066158,-439.065214,-439.108072,9
119531,OCCC12CC=CC1N2,1.7214,79.39,-0.2272,0.0056,0.2328,0.172015,32.917,-403.128107,-403.119506,-403.118561,-403.161688,9
119532,OCCC12CC=CC1O2,1.5726,75.62,-0.2439,0.0008,0.2448,0.158897,32.425,-423.010026,-423.001449,-423.000505,-423.04367,9
119533,CCCC12CC1CC2=O,2.9659,84.05,-0.2364,-0.0052,0.2311,0.181669,34.569,-387.094343,-387.08506,-387.084116,-387.128965,9
119534,CCCC12CC1NC2=O,3.4045,80.04,-0.2414,0.0111,0.2525,0.170698,33.732,-403.151867,-403.142794,-403.14185,-403.186285,9
119535,CCCC12CC1OC2=N,2.423,80.72,-0.2575,0.0217,0.2792,0.170304,33.681,-403.128585,-403.11956,-403.118616,-403.162876,9
119536,CCCC12CC1OC2=O,4.0844,75.57,-0.2719,0.0036,0.2755,0.158291,32.647,-423.032065,-423.023177,-423.022233,-423.066373,9
119537,CCCC12CN1CC2=O,2.0089,80.6,-0.2427,-0.0199,0.2228,0.170009,33.643,-403.131164,-403.122045,-403.121101,-403.165693,9
119538,CCCC12NC1CC2=O,3.4487,80.43,-0.2339,-0.0135,0.2203,0.169895,33.987,-403.128923,-403.119714,-403.11877,-403.163531,9
119539,CCCC12OC1CC2=O,2.5508,76.69,-0.2409,-0.0249,0.216,0.157096,33.285,-423.012218,-423.003069,-423.002125,-423.046936,9
119540,CCNC12CC1OC2=N,1.7651,77.76,-0.2305,0.0198,0.2503,0.159009,33.111,-419.167973,-419.159096,-419.158151,-419.202092,9
119541,CCNC12CC1OC2=O,3.584,72.65,-0.2345,0.0018,0.2363,0.146982,32.104,-439.071244,-439.062512,-439.061568,-439.105317,9
119542,CCOC12CC1CC2=O,2.7053,77.64,-0.2304,-0.0104,0.22,0.157362,33.181,-423.009589,-423.000533,-422.999589,-423.044169,9
119543,CCOC12CC1NC2=O,3.2169,73.63,-0.235,0.0049,0.2399,0.146464,32.321,-439.06583,-439.057012,-439.056068,-439.100079,9
119544,CCOC12CC1OC2=N,2.1391,74.38,-0.2556,0.0162,0.2719,0.14597,32.311,-439.042387,-439.033588,-439.032644,-439.076632,9
119545,CCOC12CC1OC2=O,3.933,69.28,-0.2595,-0.0023,0.2572,0.13395,31.281,-458.94536,-458.936706,-458.935762,-458.979603,9
119546,COCC12CC1CC2=O,2.6223,77.68,-0.2389,-0.0056,0.2332,0.157845,32.771,-423.005757,-422.996681,-422.995736,-423.040383,9
119547,COCC12CC1NC2=O,3.0142,73.77,-0.2444,0.0108,0.2552,0.146992,31.888,-439.063197,-439.054372,-439.053428,-439.09747,9
119548,COCC12CC1OC2=N,1.7465,73.53,-0.2538,0.0153,0.2691,0.14664,31.874,-439.038858,-439.030099,-439.029155,-439.073087,9
119549,COCC12CC1OC2=O,3.05,68.46,-0.2622,-0.003,0.2592,0.134697,30.803,-458.942075,-458.933495,-458.932551,-458.976125,9
119550,COCC12CN1CC2=O,1.6017,74.43,-0.2454,-0.0215,0.2238,0.146057,31.892,-439.041132,-439.032221,-439.031276,-439.075717,9
119551,COCC12NC1CC2=O,2.9241,73.24,-0.2405,-0.0198,0.2207,0.14624,32.144,-439.038936,-439.029996,-439.029051,-439.073591,9
119552,COCC12OC1CC2=O,3.4739,70.6,-0.2433,-0.0258,0.2175,0.133174,31.464,-458.919088,-458.910205,-458.909261,-458.953579,9
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119579,COCC12CN1CC2O,2.157,76.04,-0.2364,0.0585,0.2949,0.169715,34.234,-440.219254,-440.209816,-440.208872,-440.254257,9
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119600,OCCC12CN1CC=C2,2.5728,80.46,-0.218,0.0124,0.2304,0.171187,33.026,-403.120828,-403.112114,-403.111169,-403.15463,9
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119603,CCCC12CC1CCC2,0.1526,92.73,-0.2514,0.0865,0.3379,0.230561,36.588,-352.373187,-352.363793,-352.362849,-352.407507,9
119604,CCCC12CC1CCO2,1.1889,85.81,-0.2241,0.0862,0.3103,0.206277,35.233,-388.292225,-388.283015,-388.282071,-388.326435,9
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119609,CCCC12COCC1N2,1.1826,82.13,-0.2433,0.0856,0.3289,0.195521,33.935,-404.337329,-404.328342,-404.327397,-404.371425,9
119610,CCCC12COCC1O2,2.3543,78.74,-0.2513,0.0828,0.3342,0.182234,33.504,-424.218363,-424.209336,-424.208392,-424.25263,9
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119614,COCC12CC1CCC2,0.9727,86.53,-0.2489,0.0853,0.3342,0.206805,34.759,-388.286484,-388.277349,-388.276405,-388.32064,9
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119618,COCC12CC1OCO2,1.4873,71.8,-0.2273,0.0789,0.3063,0.15835,31.95,-460.120714,-460.111957,-460.111013,-460.154662,9
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119620,COCC12CCCC1O2,2.3245,79.32,-0.2527,0.0825,0.3352,0.182474,33.368,-424.215826,-424.206868,-424.205924,-424.249877,9
119621,COCC12CN1CCC2,0.7778,82.77,-0.2285,0.0822,0.3107,0.195041,33.94,-404.324031,-404.314998,-404.314054,-404.358224,9
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119623,COCC12COCC1O2,3.2984,72.53,-0.2527,0.0725,0.3252,0.158346,31.712,-460.12916,-460.120395,-460.119451,-460.16319,9
119624,OCCC12CC1CCC2,1.3057,85.34,-0.2548,0.0813,0.3361,0.207149,35.332,-388.29338,-388.28419,-388.283246,-388.327556,9
119625,OCCC12CC1CCO2,1.3405,78.37,-0.2269,0.0821,0.309,0.182868,33.985,-424.212405,-424.203393,-424.202449,-424.246483,9
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119627,OCCC12CC1OCC2,2.3609,77.88,-0.226,0.0775,0.3035,0.18292,33.905,-424.208119,-424.199118,-424.198174,-424.242221,9
119628,OCCC12CC1OCO2,0.5661,70.81,-0.23,0.0763,0.3063,0.15875,32.484,-460.12981,-460.121053,-460.120109,-460.163743,9
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119631,OCCC12CN1CCC2,2.7161,81.81,-0.2266,0.0793,0.3059,0.195364,34.49,-404.33124,-404.322179,-404.321235,-404.365385,9
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119633,OCCC12COCC1O2,1.239,71.42,-0.2539,0.0729,0.3268,0.158736,32.266,-460.138177,-460.129335,-460.12839,-460.172377,9
119634,CCCC12CC3C(C1)C23,0.2551,89.18,-0.2414,0.0832,0.3246,0.206422,34.145,-351.114459,-351.105789,-351.104845,-351.148074,9
119635,CCCC12CC3C(C1)N23,1.7,85.41,-0.238,0.0752,0.3132,0.194983,33.192,-367.167042,-367.158458,-367.157513,-367.200731,9
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119640,COCC12CC3C(C1)C23,1.1765,82.98,-0.243,0.08,0.323,0.182668,32.322,-387.026546,-387.0181,-387.017155,-387.060108,9
119641,COCC12CC3C(C1)N23,0.9918,79.06,-0.2419,0.0679,0.3098,0.171247,31.372,-403.078063,-403.069694,-403.06875,-403.111737,9
119642,COCC12CC3C(O1)C23,1.1866,75.31,-0.2292,0.0743,0.3035,0.158281,31.038,-422.942284,-422.934038,-422.933094,-422.975782,9
119643,COCC12CC3C1N3C2,2.7981,79.18,-0.2326,0.0825,0.3151,0.171122,31.382,-403.065456,-403.057185,-403.056241,-403.09875,9
119644,OCCC12CC3C(C1)C23,1.0763,81.8,-0.2437,0.08,0.3237,0.18302,32.881,-387.034269,-387.025809,-387.024865,-387.067715,9
119645,OCCC12CC3C(C1)N23,2.9579,78.06,-0.2405,0.0724,0.313,0.17152,31.94,-403.08627,-403.077884,-403.07694,-403.11982,9
119646,OCCC12CC3C(O1)C23,2.0029,74.33,-0.2314,0.0736,0.305,0.158937,31.503,-422.952052,-422.943883,-422.942939,-422.985203,9
119647,OCCC12CC3C1N3C2,2.0482,77.85,-0.2332,0.0716,0.3048,0.17143,31.934,-403.072263,-403.063922,-403.062977,-403.105669,9
119648,CCCC12CC3C1CC23,0.22,90.55,-0.277,0.0929,0.3699,0.206059,33.903,-351.09058,-351.081896,-351.080952,-351.124373,9
119649,CCCC12CC3C1CN23,1.532,87.0,-0.2254,0.0923,0.3177,0.194409,33.173,-367.12419,-367.115638,-367.114694,-367.157789,9
119650,CCCC12CC3C1OC23,1.8756,82.62,-0.2286,0.0797,0.3083,0.181782,32.694,-387.003842,-386.99533,-386.994386,-387.037538,9
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119662,COCC12CC3C1OC23,1.7386,76.37,-0.2317,0.0789,0.3106,0.158036,30.868,-422.915131,-422.906868,-422.905924,-422.948682,9
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119665,COCC12NC3C1OC23,1.3028,72.64,-0.2357,0.0592,0.2949,0.146483,30.221,-438.948462,-438.94031,-438.939366,-438.981936,9
119666,COCC12OC3C1CC23,1.3931,76.08,-0.2298,0.0649,0.2948,0.158085,30.914,-422.916294,-422.908017,-422.907073,-422.949935,9
119667,COCC12OC3C1NC23,1.219,72.97,-0.2368,0.0599,0.2967,0.146354,30.254,-438.948091,-438.939937,-438.938993,-438.981543,9
119668,COCC12OC3C1OC23,1.2907,69.01,-0.2448,0.0521,0.2969,0.133194,29.797,-458.823991,-458.815876,-458.814932,-458.857477,9
119669,OCCC12CC3C1CC23,1.293,83.2,-0.2636,0.08,0.3437,0.182699,32.614,-387.01048,-387.002025,-387.001081,-387.044059,9
119670,OCCC12CC3C1CN23,2.0059,79.4,-0.2297,0.0765,0.3062,0.171127,31.894,-403.044295,-403.035993,-403.035049,-403.077675,9
119671,OCCC12CC3C1OC23,2.6567,75.32,-0.2314,0.0751,0.3065,0.158372,31.412,-422.923404,-422.915113,-422.914169,-422.95691,9
119672,OCCC12CN3C1CC23,1.774,79.26,-0.2279,0.075,0.3029,0.170891,31.929,-403.041867,-403.03347,-403.032526,-403.075523,9
119673,OCCC12NC3C1NC23,2.5765,75.73,-0.2242,0.0628,0.2869,0.159847,31.24,-419.079554,-419.07132,-419.070376,-419.113006,9
119674,OCCC12NC3C1OC23,2.653,71.65,-0.237,0.0537,0.2907,0.14677,30.777,-438.956529,-438.948341,-438.947397,-438.989985,9
119675,OCCC12OC3C1CC23,1.5782,75.26,-0.232,0.075,0.307,0.158522,31.447,-422.927861,-422.919627,-422.918683,-422.961228,9
119676,OCCC12OC3C1NC23,1.7543,71.88,-0.2372,0.0589,0.2961,0.146755,30.82,-438.959365,-438.951172,-438.950228,-438.9928,9
119677,OCCC12OC3C1OC23,1.3567,67.95,-0.2454,0.0508,0.2962,0.133634,30.341,-458.835476,-458.827334,-458.826389,-458.868913,9
119678,CCCC12CC3CC1C23,0.2343,89.68,-0.2374,0.092,0.3295,0.206568,34.049,-351.114435,-351.105736,-351.104792,-351.148154,9
119679,CCCC12CC3CC1N23,1.5594,86.0,-0.2356,0.0924,0.328,0.195219,33.096,-367.166469,-367.157889,-367.156945,-367.200134,9
119680,CCCC12CC3CN1C23,1.529,86.05,-0.231,0.09,0.321,0.19497,33.125,-367.155097,-367.146553,-367.145609,-367.188719,9
119681,CCCC12CC3OC1C23,1.8289,81.97,-0.2239,0.0793,0.3032,0.182297,32.67,-387.02712,-387.018652,-387.017708,-387.060703,9
119682,CCCC12CN3CC1C23,1.8636,85.7,-0.2187,0.0816,0.3002,0.194937,33.176,-367.14144,-367.132853,-367.131909,-367.175151,9
119683,CCCC12OC3CC1C23,1.5048,82.36,-0.2248,0.0878,0.3126,0.182338,32.678,-387.031995,-387.02354,-387.022596,-387.06554,9
119684,CCOC12CC3CC1C23,0.7765,82.98,-0.233,0.1002,0.3331,0.182481,32.598,-387.031981,-387.02357,-387.022626,-387.065491,9
119685,CCOC12CC3OC1C23,1.2121,75.25,-0.2156,0.0795,0.2951,0.158163,31.248,-422.94385,-422.935641,-422.934696,-422.977306,9
119686,CCOC12CN3CC1C23,2.1246,79.24,-0.2161,0.0823,0.2984,0.170803,31.726,-403.058332,-403.050031,-403.049087,-403.091844,9
119687,COCC12CC3CC1C23,0.9856,83.53,-0.2377,0.0872,0.3249,0.182837,32.209,-387.02621,-387.01778,-387.016836,-387.05967,9
119688,COCC12CC3CC1N23,1.9486,79.78,-0.2393,0.0879,0.3272,0.171411,31.275,-403.077734,-403.069423,-403.068479,-403.111127,9
119689,COCC12CC3CN1C23,0.8061,79.85,-0.2347,0.087,0.3217,0.171176,31.334,-403.066414,-403.058103,-403.057159,-403.099858,9
119690,COCC12CC3OC1C23,2.5011,75.74,-0.2247,0.078,0.3027,0.15849,30.874,-422.939278,-422.93104,-422.930096,-422.972718,9
119691,COCC12CN3CC1C23,2.4006,79.58,-0.2197,0.0791,0.2988,0.171199,31.344,-403.052965,-403.044649,-403.043705,-403.086398,9
119692,COCC12OC3CC1C23,1.1795,75.79,-0.2267,0.07,0.2967,0.158487,30.902,-422.941107,-422.932838,-422.931894,-422.974685,9
119693,OCCC12CC3CC1C23,1.0982,82.25,-0.2409,0.0813,0.3222,0.183182,32.769,-387.034565,-387.026093,-387.025149,-387.068095,9
119694,OCCC12CC3CC1N23,1.682,78.34,-0.2379,0.0779,0.3157,0.171957,31.791,-403.086708,-403.078391,-403.077447,-403.12016,9
119695,OCCC12CC3CN1C23,1.8616,78.44,-0.2338,0.0817,0.3154,0.17169,31.836,-403.075627,-403.067339,-403.066395,-403.10903,9
119696,OCCC12CC3OC1C23,0.9813,74.57,-0.2264,0.0772,0.3036,0.15887,31.411,-422.947201,-422.93894,-422.937996,-422.980626,9
119697,OCCC12CN3CC1C23,2.0841,78.34,-0.2211,0.0764,0.2975,0.171539,31.891,-403.061429,-403.053073,-403.052128,-403.094945,9
119698,OCCC12OC3CC1C23,1.4247,74.89,-0.2278,0.0791,0.3068,0.158904,31.433,-422.951972,-422.943713,-422.942768,-422.985374,9
119699,CC1C2CCC12CCO,1.2281,86.13,-0.2419,0.0808,0.3227,0.205374,36.9,-388.261199,-388.251394,-388.25045,-388.296015,9
119700,CC1C2COC12CCO,1.8823,78.96,-0.2321,0.0735,0.3056,0.181314,35.406,-424.181466,-424.171853,-424.170908,-424.21633,9
119701,CC1C2OCC12CCO,2.0921,78.68,-0.2306,0.0733,0.3039,0.181166,35.367,-424.176598,-424.166953,-424.166009,-424.211534,9
119702,CC1N2CCC12CCO,1.7228,82.12,-0.2231,0.0789,0.302,0.193756,36.123,-404.300827,-404.291123,-404.290179,-404.335756,9
119703,CCCC12CCC1C2C,0.1883,93.55,-0.2381,0.0855,0.3236,0.228826,38.144,-352.340999,-352.330996,-352.330052,-352.375931,9
119704,CCCC12CCC1C2O,1.2174,86.41,-0.2377,0.0776,0.3153,0.205191,36.937,-388.266509,-388.256713,-388.255769,-388.301377,9
119705,CCCC12COC1C2C,1.8393,86.0,-0.2274,0.0749,0.3023,0.204638,36.613,-388.256515,-388.246671,-388.245727,-388.291574,9
119706,CCCC12COC1C2O,1.8401,78.45,-0.2328,0.058,0.2907,0.181418,35.022,-424.180416,-424.171014,-424.17007,-424.215117,9
119707,CCCC12OCC1C2C,1.4034,86.55,-0.2275,0.078,0.3055,0.204602,36.699,-388.261174,-388.251305,-388.250361,-388.296231,9
119708,CCCC12OCC1C2O,1.7164,78.91,-0.232,0.0631,0.2951,0.181497,35.052,-424.185232,-424.17587,-424.174926,-424.219739,9
119709,CCOC12CCC1C2C,0.8875,86.83,-0.2344,0.0891,0.3235,0.204558,36.771,-388.259966,-388.250149,-388.249205,-388.294959,9
119710,CCOC12CCC1C2O,0.7917,79.74,-0.2379,0.0751,0.3129,0.181024,35.496,-424.185117,-424.175578,-424.174634,-424.219845,9
119711,CCOC12CNC1C2O,1.8608,75.65,-0.2244,0.0666,0.291,0.170037,34.356,-440.218312,-440.209088,-440.208143,-440.25285,9
119712,CCOC12COC1C2C,2.1498,79.4,-0.2298,0.0748,0.3046,0.180346,35.26,-424.173348,-424.163709,-424.162765,-424.208341,9
119713,CCOC12COC1C2O,1.4578,71.88,-0.2295,0.0544,0.2839,0.157093,33.712,-460.096571,-460.087367,-460.086423,-460.131173,9
119714,CN1C2CCC12CCO,1.7999,82.98,-0.2315,0.0801,0.3116,0.19322,36.164,-404.296964,-404.287212,-404.286268,-404.331926,9
119715,COCC12CCC1C2C,1.0917,87.34,-0.2378,0.0886,0.3264,0.204971,36.386,-388.253518,-388.243686,-388.242742,-388.288484,9
119716,COCC12CCC1C2O,1.8978,80.02,-0.244,0.0759,0.3199,0.181571,35.0,-424.17909,-424.169602,-424.168658,-424.213805,9
119717,COCC12CCC1N2C,0.6114,84.15,-0.2321,0.0897,0.3218,0.192871,35.65,-404.289418,-404.27969,-404.278746,-404.324347,9
119718,COCC12CCN1C2C,2.0476,83.61,-0.2193,0.0873,0.3066,0.193273,35.585,-404.291825,-404.282153,-404.281208,-404.326639,9
119719,COCC12COC1C2C,2.6339,80.06,-0.2283,0.0797,0.3079,0.180921,34.788,-424.169159,-424.159567,-424.158622,-424.203997,9
119720,COCC12COC1C2O,2.2176,72.34,-0.2356,0.0586,0.2943,0.157648,33.204,-460.092929,-460.08379,-460.082846,-460.127376,9
119721,COCC12OCC1C2C,1.2678,79.94,-0.2293,0.0738,0.303,0.180864,34.877,-424.171154,-424.161531,-424.160587,-424.206104,9
119722,COCC12OCC1C2O,2.2746,72.24,-0.2333,0.0572,0.2905,0.157624,33.307,-460.094902,-460.085734,-460.08479,-460.1294,9
119723,OCCC12CCC1C2O,1.8742,78.82,-0.239,0.067,0.306,0.181764,35.66,-424.186215,-424.176635,-424.175691,-424.220927,9
119724,OCCC12COC1C2O,1.2689,71.11,-0.2356,0.0554,0.2911,0.157985,33.756,-460.10044,-460.091254,-460.09031,-460.134967,9
119725,OCCC12OCC1C2O,0.6229,71.46,-0.2348,0.059,0.2937,0.158063,33.788,-460.104965,-460.095807,-460.094863,-460.139347,9
119726,CCCC12CCC1CC2,0.1046,92.56,-0.2543,0.0797,0.334,0.229436,36.745,-352.342049,-352.332404,-352.33146,-352.377341,9
119727,CCCC12CCC1CO2,1.5112,85.74,-0.2362,0.0743,0.3106,0.205532,35.195,-388.269369,-388.260006,-388.259062,-388.304071,9
119728,CCCC12CCC1OC2,1.905,85.32,-0.2375,0.0679,0.3053,0.205674,35.055,-388.264997,-388.255674,-388.254729,-388.299599,9
119729,CCCC12COC1CO2,1.483,78.56,-0.2435,0.0574,0.3009,0.18179,33.465,-424.189021,-424.179993,-424.179049,-424.223341,9
119730,CCOC12CCC1CC2,0.8518,86.02,-0.2352,0.0838,0.319,0.205219,35.409,-388.264662,-388.255217,-388.254272,-388.299994,9
119731,CCOC12CCC1OC2,2.1647,78.87,-0.2387,0.0632,0.3018,0.181514,33.681,-424.18525,-424.176163,-424.175218,-424.219677,9
119732,COCC12CCC1CC2,1.0069,86.29,-0.2501,0.0798,0.3299,0.205587,34.962,-388.255164,-388.245709,-388.244765,-388.290563,9
119733,COCC12CCC1CO2,1.2555,79.04,-0.2396,0.0725,0.3121,0.18178,33.406,-424.181233,-424.172128,-424.171184,-424.215794,9
119734,COCC12CCC1OC2,2.2317,79.13,-0.2396,0.0681,0.3077,0.181882,33.252,-424.177588,-424.168467,-424.167523,-424.21227,9
119735,COCC12CNC1CO2,2.3961,75.57,-0.2212,0.0709,0.2921,0.170565,32.718,-440.218292,-440.209351,-440.208407,-440.252589,9
119736,COCC12COC1CN2,1.2725,75.79,-0.2213,0.0602,0.2816,0.170717,32.518,-440.218035,-440.209123,-440.208178,-440.252324,9
119737,COCC12COC1CO2,2.1821,71.99,-0.2436,0.059,0.3025,0.157951,31.717,-460.100002,-460.091201,-460.090257,-460.134269,9
119738,OCCC12CCC1CC2,1.2691,85.21,-0.2581,0.078,0.3362,0.206029,35.492,-388.261936,-388.252497,-388.251553,-388.297088,9
119739,OCCC12CCC1CO2,1.0334,78.33,-0.2394,0.0697,0.3091,0.182092,33.959,-424.189187,-424.180017,-424.179073,-424.22377,9
119740,OCCC12CCC1OC2,2.239,78.06,-0.2398,0.0653,0.3051,0.182233,33.802,-424.184703,-424.175586,-424.174642,-424.21914400000003,9
119741,OCCC12CNC1CO2,2.3123,74.68,-0.2249,0.0649,0.2899,0.171,33.257,-440.226284,-440.217343,-440.216399,-440.260442,9
119742,OCCC12COC1CN2,1.2716,74.57,-0.2255,0.0527,0.2782,0.171077,33.074,-440.226418,-440.217482,-440.216538,-440.260705,9
119743,OCCC12COC1CO2,0.9191,71.24,-0.2462,0.0529,0.2991,0.158318,32.226,-460.108624,-460.099786,-460.098842,-460.142833,9
119744,CC1=C(CCC1)CCO,1.3138,89.72,-0.2175,0.0344,0.2519,0.205416,37.246,-388.31311,-388.302841,-388.301897,-388.349126,9
119745,CC1=C(COC1)CCO,1.7094,82.81,-0.2214,0.0244,0.2458,0.181217,35.676,-424.230539,-424.220365,-424.219421,-424.266823,9
119746,CCCC1=C(CCC1)C,0.1191,97.38,-0.2141,0.038,0.2521,0.228826,38.508,-352.392807,-352.38234,-352.381396,-352.428879,9
119747,CCCC1=C(COC1)C,1.9496,90.35,-0.2186,0.0278,0.2465,0.204728,36.919,-388.310334,-388.299989,-388.299045,-388.346538,9
119748,CC1=C(CCC1)COC,1.0582,91.2,-0.2219,0.0289,0.2508,0.205064,36.703,-388.304822,-388.29464,-388.293695,-388.34052,9
119749,CC1=C(COC1)COC,2.7042,84.08,-0.2226,0.019,0.2415,0.180789,35.175,-424.221799,-424.211688,-424.210743,-424.257768,9
119750,CCCC1=CC(=O)CC1,4.2668,88.52,-0.2297,-0.036,0.1938,0.182444,34.378,-387.145345,-387.135875,-387.134931,-387.180799,9
119751,CCCC1=CC(=O)NC1,4.7651,83.82,-0.237,-0.02,0.217,0.171306,34.008,-403.210087,-403.200631,-403.199687,-403.245451,9
119752,CCCC1=CC(=O)OC1,5.5558,80.14,-0.2628,-0.0368,0.226,0.159341,32.327,-423.087966,-423.079011,-423.078067,-423.122708,9
119753,CCNC1=CC(=N)OC1,5.7974,85.06,-0.2061,0.0046,0.2107,0.159993,33.361,-419.237437,-419.228332,-419.227388,-419.271835,9
119754,CCNC1=CC(=O)CC1,6.4684,87.64,-0.211,-0.0026,0.2084,0.171102,34.418,-403.203933,-403.194321,-403.193376,-403.239652,9
119755,CCNC1=CC(=O)NC1,6.3001,82.39,-0.2108,0.0049,0.2157,0.160149,33.855,-419.262274,-419.25301,-419.252066,-419.296775,9
119756,CCNC1=CC(=O)OC1,7.4886,78.67,-0.2245,-0.0064,0.218,0.147833,32.447,-439.14267,-439.133632,-439.132688,-439.17725,9
119757,C[NH2+]CC1=CC(=O)[CH-]N1,6.0816,95.49,-0.1701,-0.0892,0.081,0.155239,37.618,-419.175999,-419.164699,-419.163755,-419.217793,9
119758,C[NH2+]CC1=CC(=O)O[CH-]1,4.4089,75.53,-0.2348,-0.0114,0.2233,0.147606,31.867,-439.117314,-439.108503,-439.107559,-439.151591,9
119759,COCC1=CC(=N)OC1,4.7822,79.63,-0.2395,-0.0236,0.216,0.147356,31.59,-439.096009,-439.087136,-439.086192,-439.130414,9
119760,COCC1=CC(=O)CC1,5.015,81.48,-0.2308,-0.0361,0.1947,0.158363,32.66,-423.056938,-423.047741,-423.046797,-423.091858,9
119761,COCC1=CC(=O)NC1,5.5403,76.83,-0.2381,-0.0206,0.2175,0.147052,32.344,-439.1208,-439.111447,-439.110503,-439.1566,9
119762,[NH3+]CCC1=CC(=O)O[CH-]1,5.5912,74.75,-0.2267,-0.002,0.2247,0.14813,32.112,-439.124222,-439.115491,-439.114547,-439.158354,9
119763,OCCC1=CC(=N)OC1,3.8721,79.06,-0.2407,-0.0264,0.2143,0.147884,32.092,-439.105182,-439.096229,-439.095284,-439.140013,9
119764,C1CC(=O)C=C1CCO,4.1304,80.8,-0.2324,-0.0394,0.193,0.15885,33.163,-423.064893,-423.055566,-423.054622,-423.100543,9
119765,C1C(=CC(=O)N1)CCO,4.611,76.22,-0.2397,-0.0235,0.2162,0.147657,32.814,-439.12986,-439.120507,-439.119563,-439.165565,9
119766,CC1CCC(CCO)=C1,1.4777,89.53,-0.2271,0.0297,0.2568,0.205565,37.016,-388.308836,-388.298743,-388.297799,-388.344514,9
119767,CC1COC(CCO)=N1,1.2715,76.95,-0.2414,0.0299,0.2713,0.170492,34.372,-440.307242,-440.297476,-440.296532,-440.343177,9
119768,CC1OCC(CCO)=C1,1.5465,82.6,-0.227,0.0197,0.2467,0.18133,35.53,-424.230041,-424.220094,-424.21915,-424.265889,9
119769,CCCC1=CC(C)CC1,0.3086,97.17,-0.2237,0.0333,0.2571,0.229,38.27,-352.388778,-352.37848,-352.377536,-352.424609,9
119770,CCCC1=CC(C)OC1,1.7395,90.17,-0.2243,0.0234,0.2477,0.204781,36.789,-388.310106,-388.299951,-388.299007,-388.346133,9
119771,CCCC1=CC(O)CC1,2.1495,89.32,-0.2387,0.0178,0.2565,0.205697,36.985,-388.31367,-388.303612,-388.302668,-388.349575,9
119772,CCCC1=NC(C)CO1,0.9552,84.39,-0.2391,0.0329,0.272,0.193888,35.629,-404.387095,-404.377102,-404.376158,-404.423341,9
119773,CCNC1=NC(C)CO1,1.5383,83.06,-0.209,0.0639,0.273,0.183194,34.975,-420.438417,-420.428615,-420.427671,-420.474442,9
119774,CCOC1=NC(C)CC1,0.799,85.54,-0.241,0.0389,0.28,0.194248,35.564,-404.386027,-404.376328,-404.375383,-404.421131,9
119775,CCOC1=NC(C)CN1,1.4423,81.65,-0.2125,0.0628,0.2753,0.18322,34.879,-420.436719,-420.427146,-420.426201,-420.471731,9
119776,COCC1=CC(C)CC1,1.1299,90.22,-0.2247,0.0338,0.2585,0.205075,36.5,-388.300669,-388.290623,-388.289679,-388.336226,9
119777,COCC1=CC(C)OC1,2.0858,83.18,-0.2262,0.0236,0.2498,0.180739,35.051,-424.221496,-424.211578,-424.210634,-424.257218,9
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119888,CCOC1=NCCOC1,0.9102,78.42,-0.2324,0.0296,0.262,0.171493,32.901,-440.29812,-440.289127,-440.288183,-440.33239,9
119889,COCC1=CCCCC1,1.0354,89.59,-0.2247,0.0367,0.2613,0.206539,35.315,-388.304033,-388.294488,-388.293544,-388.338942,9
119890,COCC1=CCCOC1,1.4257,82.49,-0.2339,0.0282,0.2621,0.182501,33.759,-424.21866,-424.209345,-424.208401,-424.253447,9
119891,COCC1=CCOCC1,2.095,82.56,-0.2327,0.0289,0.2616,0.182479,33.738,-424.219766,-424.21047,-424.209526,-424.254495,9
119892,COCC1=NCCCO1,2.1078,78.29,-0.2383,0.0329,0.2711,0.171171,32.821,-440.286774,-440.277568,-440.276624,-440.321653,9
119893,C1CCC(=CC1)CCO,1.4579,88.69,-0.2275,0.0308,0.2582,0.207086,35.797,-388.311401,-388.30186,-388.300915,-388.346327,9
119894,C1COCC(=C1)CCO,0.9263,81.8,-0.2363,0.0228,0.2591,0.182983,34.272,-424.226952,-424.217603,-424.216658,-424.261913,9
119895,C1COCC=C1CCO,1.9681,81.72,-0.2357,0.0229,0.2586,0.182989,34.238,-424.227005,-424.217693,-424.216749,-424.26182,9
119896,C1CN=C(OC1)CCO,2.0005,77.11,-0.2415,0.0318,0.2733,0.171715,33.353,-440.301808,-440.292578,-440.291633,-440.336732,9
119897,CC1(C)C(O)C1CCO,3.2573,82.9,-0.2327,0.0607,0.2934,0.203734,39.805,-425.41537,-425.404705,-425.403761,-425.45053,9
119898,CC1(O)C(O)C1CCO,3.7362,75.36,-0.2334,0.0612,0.2947,0.179148,39.545,-461.333694,-461.322802,-461.321857,-461.369822,9
119899,CC1C(CCO)C1(C)C,1.3067,90.04,-0.2521,0.0784,0.3305,0.226309,41.98,-389.483755,-389.47222,-389.471276,-389.52048,9
119900,CC1C(CCO)C1(C)O,1.713,82.72,-0.2397,0.0755,0.3152,0.202626,40.847,-425.409258,-425.398036,-425.397092,-425.44565,9
119901,CC1N(CCO)C1(C)C,3.1659,86.9,-0.2265,0.0745,0.3009,0.214965,40.56,-405.526116,-405.515157,-405.514212,-405.562055,9
119902,CCCC1C(C)C1(C)C,0.0534,97.32,-0.2487,0.0798,0.3285,0.249736,43.249,-353.56339,-353.551648,-353.550704,-353.60024,9
119903,CCCC1C(C)C1(C)O,1.3544,89.96,-0.2376,0.075,0.3126,0.226084,42.102,-389.488919,-389.477507,-389.476563,-389.52537,9
119904,CCCC1C(O)C1(C)C,1.2837,90.21,-0.2414,0.0615,0.3029,0.226092,41.981,-389.488202,-389.476753,-389.475809,-389.52484,9
119905,CCCC1C(O)C1(C)O,2.1106,82.92,-0.2295,0.0654,0.2949,0.202366,40.871,-425.412886,-425.401704,-425.40076,-425.449357,9
119906,CCCC1N(C)C1(C)C,1.2132,94.12,-0.2096,0.0786,0.2883,0.237557,42.59,-369.597962,-369.586289,-369.585345,-369.634783,9
119907,CCOC1C(C)C1(C)C,0.9089,90.8,-0.2312,0.0824,0.3135,0.22566,41.669,-389.484078,-389.472624,-389.47168,-389.520524,9
119908,CCOC1C(C)C1(C)O,1.2255,83.41,-0.2306,0.08,0.3105,0.202002,40.502,-425.408986,-425.39787,-425.396926,-425.445088,9
119909,CCOC1C(O)C1(C)C,1.8648,83.54,-0.2235,0.0712,0.2948,0.202195,40.206,-425.406691,-425.395578,-425.394634,-425.443004,9
119910,CCOC1C(O)C1(C)O,1.3455,75.76,-0.2244,0.0727,0.2971,0.178494,39.158,-461.331702,-461.320876,-461.319931,-461.367618,9
119911,CN1C(CCO)C1(C)C,0.5854,86.86,-0.2122,0.0774,0.2895,0.214158,41.308,-405.518209,-405.506765,-405.50582,-405.554815,9
119912,COCC1C(C)C1(C)C,0.9565,91.03,-0.2467,0.0797,0.3265,0.226017,41.404,-389.476099,-389.464634,-389.46369,-389.512854,9
119913,COCC1C(C)C1(C)O,1.75,83.68,-0.241,0.073,0.3141,0.20224,40.314,-425.401413,-425.390216,-425.389272,-425.437891,9
119914,COCC1C(O)C1(C)C,2.1011,83.71,-0.2432,0.0702,0.3134,0.203423,39.433,-425.403594,-425.392913,-425.391969,-425.43894,9
119915,COCC1C(O)C1(C)O,2.2116,76.17,-0.2317,0.0666,0.2983,0.178817,38.944,-461.324693,-461.313873,-461.312928,-461.360642,9
119916,COCC1N(C)C1(C)C,2.1423,87.85,-0.2134,0.0768,0.2902,0.213969,40.69,-405.509973,-405.498641,-405.497697,-405.546432,9
119917,CC1C(C#C)N1CCO,2.7412,82.76,-0.2346,0.0268,0.2614,0.168607,36.781,-403.079288,-403.069277,-403.068333,-403.114626,9
119918,CC1C(C#N)N1CCO,3.0856,77.3,-0.2576,0.006,0.2636,0.158222,34.8,-419.185271,-419.175574,-419.17463,-419.220509,9
119919,CC1C(CCO)C1C#C,1.2706,85.22,-0.2394,0.0485,0.2879,0.180003,38.272,-387.042523,-387.031979,-387.031035,-387.07839,9
119920,CC1C(CCO)C1C#N,5.1853,79.75,-0.2588,0.02,0.2788,0.16995,35.924,-403.150108,-403.140083,-403.139139,-403.18593,9
119921,CCCC1C(C#C)N1C,1.1645,89.04,-0.2207,0.0354,0.2561,0.191527,38.62,-367.152928,-367.142323,-367.141379,-367.188934,9
119922,CCCC1C(C#N)N1C,3.0606,83.77,-0.2451,0.0148,0.2599,0.181327,36.493,-383.260017,-383.249788,-383.248844,-383.295802,9
119923,CCCC1C(C)C1C#C,0.7711,92.34,-0.2374,0.0501,0.2875,0.203434,39.529,-351.122494,-351.111751,-351.110806,-351.15851,9
119924,CCCC1C(C)C1C#N,4.0499,87.0,-0.2792,0.032,0.3113,0.193344,37.312,-367.231418,-367.22107,-367.220126,-367.267262,9
119925,CCCC1C(O)C1C#C,1.0167,85.63,-0.2465,0.0379,0.2845,0.179546,38.264,-387.046527,-387.035955,-387.035011,-387.082839,9
119926,CCCC1C(O)C1C#N,3.8371,80.56,-0.2717,0.0263,0.2981,0.169725,35.998,-403.153831,-403.143798,-403.142853,-403.189384,9
119927,CCCN1C(C)C1C#C,1.0349,89.69,-0.2206,0.0368,0.2574,0.191361,38.731,-367.15537,-367.144771,-367.143827,-367.191249,9
119928,CCCN1C(C)C1C#N,3.2391,84.3,-0.2452,0.0162,0.2614,0.181094,36.633,-383.2626,-383.252366,-383.251422,-383.298293,9
119929,CCNC1C(N)C1C#N,3.0411,80.95,-0.222,0.0254,0.2474,0.170845,36.486,-399.311728,-399.301598,-399.300654,-399.347308,9
119930,CCNC1C(O)C1C#N,3.8617,77.77,-0.2265,0.023,0.2495,0.158207,35.384,-419.190745,-419.180812,-419.179867,-419.226361,9
119931,CCOC1C(C)C1C#C,0.968,86.02,-0.2268,0.0494,0.2762,0.179282,37.945,-387.041062,-387.030607,-387.029663,-387.076761,9
119932,CCOC1C(C)C1C#N,4.0144,80.76,-0.2566,0.0311,0.2876,0.16909,35.772,-403.150016,-403.139925,-403.138981,-403.185673,9
119933,CCOC1C(N)C1C#N,4.5074,77.1,-0.2403,0.0275,0.2678,0.158029,35.405,-419.190957,-419.180881,-419.179936,-419.226738,9
119934,CCOC1C(O)C1C#C,0.8001,78.93,-0.2311,0.0379,0.2691,0.155506,36.631,-422.960878,-422.950661,-422.949717,-422.996515,9
119935,CCOC1C(O)C1C#N,5.077,73.85,-0.2538,0.0262,0.28,0.145519,34.333,-439.068073,-439.058374,-439.05743,-439.103396,9
119936,CN1C(CCO)C1C#C,1.2099,82.31,-0.2231,0.0349,0.258,0.168114,37.322,-403.072086,-403.061756,-403.060812,-403.107696,9
119937,CN1C(CCO)C1C#N,4.2807,76.97,-0.2483,0.0137,0.2621,0.157817,35.238,-419.178754,-419.168776,-419.167832,-419.214211,9
119938,COCC1C(C#C)N1C,1.8574,82.72,-0.225,0.0337,0.2587,0.167675,36.838,-403.062906,-403.052536,-403.051592,-403.098847,9
119939,COCC1C(C#N)N1C,3.0064,77.37,-0.2499,0.0132,0.263,0.157439,34.734,-419.169622,-419.159613,-419.158669,-419.205464,9
119940,COCC1C(C)C1C#C,1.2808,85.96,-0.2391,0.0488,0.2879,0.179587,37.732,-387.033761,-387.023249,-387.022305,-387.069787,9
119941,COCC1C(C)C1C#N,3.9717,80.57,-0.2599,0.0308,0.2907,0.169438,35.544,-403.142518,-403.132382,-403.131437,-403.178443,9
119942,COCC1C(O)C1C#C,0.4713,78.61,-0.2469,0.0366,0.2835,0.155899,36.36,-422.957522,-422.947289,-422.946345,-422.993441,9
119943,COCC1C(O)C1C#N,3.4514,73.51,-0.2576,0.0255,0.2831,0.145686,34.272,-439.064923,-439.055051,-439.054107,-439.100753,9
119944,OCCC1C(O)C1C#C,3.9865,78.63,-0.2277,0.0529,0.2807,0.157243,36.106,-422.970327,-422.96062,-422.959676,-423.004913,9
119945,OCCC1C(O)C1C#N,3.6805,73.08,-0.2647,0.0216,0.2863,0.146438,34.667,-439.074093,-439.064338,-439.063394,-439.109404,9
119946,CC1C(C=O)N1CCO,3.6108,77.49,-0.2361,-0.0487,0.1873,0.169074,35.441,-440.252682,-440.242893,-440.241949,-440.287542,9
119947,CC1C(CCO)C1C=O,2.6823,80.72,-0.2426,-0.0181,0.2245,0.180319,37.021,-424.218964,-424.208535,-424.207591,-424.255171,9
119948,CC1C(CCO)N1C=O,3.6643,77.61,-0.2461,0.0094,0.2555,0.168826,35.926,-440.274705,-440.264443,-440.263499,-440.310592,9
119949,CCCC1C(C)C1C=O,3.4128,87.92,-0.2405,-0.0158,0.2246,0.203773,38.285,-388.298857,-388.288219,-388.287275,-388.335211,9
119950,CCCC1C(C)N1C=O,3.7693,84.75,-0.2438,0.0115,0.2553,0.192288,37.204,-404.355027,-404.344549,-404.343605,-404.391071,9
119951,CCCC1C(C=O)N1C,1.5272,84.77,-0.2285,-0.034,0.1945,0.191973,37.264,-404.33127,-404.32088,-404.319935,-404.36704,9
119952,CCCC1C(O)C1C=O,2.8965,81.46,-0.2407,-0.0181,0.2225,0.180297,36.873,-424.222775,-424.212486,-424.211542,-424.258873,9
119953,CCCN1C(C)C1C=O,1.5759,85.48,-0.2284,-0.0331,0.1953,0.191766,37.403,-404.333865,-404.323466,-404.322522,-404.369561,9
119954,CCOC1C(C)C1C=O,3.0913,81.71,-0.238,-0.0163,0.2217,0.179523,36.745,-424.219545,-424.209152,-424.208207,-424.255643,9
119955,CCOC1C(O)C1C=O,3.6567,74.57,-0.2403,-0.0178,0.2225,0.156023,35.339,-460.138197,-460.128155,-460.12721,-460.174043,9
119956,CN1C(CCO)C1C=O,2.3289,77.95,-0.2307,-0.0354,0.1953,0.168524,36.011,-440.249962,-440.239791,-440.238847,-440.285436,9
119957,COCC1C(C)C1C=O,4.0696,81.59,-0.2393,-0.0114,0.228,0.180062,36.41,-424.210622,-424.200285,-424.199341,-424.246765,9
119958,COCC1C(C)N1C=O,4.7413,77.82,-0.2383,0.0244,0.2627,0.168633,35.301,-440.265982,-440.255837,-440.254893,-440.301545,9
119959,COCC1C(C=O)N1C,0.9464,78.34,-0.2324,-0.0348,0.1976,0.168208,35.473,-440.241786,-440.231627,-440.230683,-440.277591,9
119960,COCC1C(O)C1C=O,2.0542,74.97,-0.2448,-0.0222,0.2226,0.156387,35.111,-460.133937,-460.123887,-460.122942,-460.169889,9
119961,OCCC1C(O)C1C=O,2.9008,73.91,-0.2454,-0.023,0.2224,0.156974,35.573,-460.143001,-460.132958,-460.132014,-460.178958,9
119962,CC1C(CO)C1CCO,0.8313,82.7,-0.254,0.0733,0.3273,0.203848,39.56,-425.399459,-425.388299,-425.387355,-425.436589,9
119963,CC1C(CO)N1CCO,2.5648,79.52,-0.2371,0.0547,0.2917,0.192716,38.067,-441.439353,-441.428857,-441.427913,-441.475408,9
119964,CCC1C(C)C1CCO,1.3296,89.71,-0.2586,0.0756,0.3342,0.227329,40.841,-389.479405,-389.46807,-389.467126,-389.5165,9
119965,CCC1C(C)C1COC,0.9422,90.6,-0.2468,0.0788,0.3256,0.226897,40.323,-389.471993,-389.460642,-389.459698,-389.509332,9
119966,CCC1C(C)N1CCO,1.9562,86.41,-0.2194,0.0783,0.2977,0.216029,39.573,-405.517821,-405.506979,-405.506034,-405.554225,9
119967,CCC1C(CCO)N1C,0.6197,86.56,-0.2131,0.0751,0.2882,0.215281,40.041,-405.511572,-405.500358,-405.499414,-405.548642,9
119968,CCC1C(COC)N1C,2.2646,87.25,-0.2136,0.0746,0.2881,0.215056,39.461,-405.503502,-405.492334,-405.49139,-405.540527,9
119969,CCC1C(O)C1CCO,3.3239,82.8,-0.2363,0.0605,0.2968,0.204891,38.549,-425.411091,-425.400633,-425.399689,-425.446897,9
119970,CCC1C(O)C1COC,2.0891,83.49,-0.2484,0.0704,0.3187,0.204504,38.243,-425.399321,-425.3888,-425.387856,-425.435281,9
119971,CCCC1C(C)C1CC,0.0444,96.96,-0.2559,0.0776,0.3335,0.250682,42.134,-353.559116,-353.547531,-353.546586,-353.596491,9
119972,CCCC1C(C)C1CO,1.2548,89.97,-0.2524,0.0749,0.3272,0.227179,40.863,-389.479202,-389.467791,-389.466847,-389.516613,9
119973,CCCC1C(C)C1OC,1.0867,90.35,-0.2339,0.0794,0.3133,0.226857,40.381,-389.474721,-389.463455,-389.462511,-389.51167,9
119974,CCCC1C(C)N1CC,1.306,93.97,-0.2098,0.0754,0.2852,0.238569,41.402,-369.594659,-369.583172,-369.582228,-369.632107,9
119975,CCCC1C(CC)N1C,1.3632,93.61,-0.2098,0.077,0.2868,0.23901,41.197,-369.591158,-369.579815,-369.578871,-369.628132,9
119976,CCCC1C(CO)N1C,2.1472,86.52,-0.2133,0.0631,0.2764,0.215678,39.895,-405.510801,-405.499733,-405.498789,-405.547254,9
119977,CCCC1C(O)C1CC,1.3476,90.09,-0.2436,0.06,0.3036,0.227137,40.774,-389.484098,-389.472806,-389.471862,-389.521526,9
119978,CCCC1C(O)C1CO,2.4561,82.63,-0.2471,0.0579,0.305,0.205005,38.477,-425.407707,-425.397265,-425.396321,-425.443776,9
119979,CCCC1C(O)C1OC,1.7642,83.14,-0.2268,0.0663,0.2931,0.203639,38.758,-425.39693,-425.386164,-425.38522,-425.433378,9
119980,CCCN1C(C)C1CO,2.5925,86.94,-0.2131,0.0658,0.2788,0.215337,40.053,-405.514847,-405.503728,-405.502784,-405.551461,9
119981,CCN1C(C)C1CCO,0.5894,86.91,-0.2127,0.0748,0.2875,0.215225,40.127,-405.514122,-405.502938,-405.501993,-405.551052,9
119982,CCN1C(C)C1COC,2.2855,87.54,-0.2141,0.075,0.289,0.215124,39.478,-405.507564,-405.496549,-405.495605,-405.543994,9
119983,CCOC1C(C)C1CC,0.9983,90.32,-0.2325,0.0801,0.3125,0.226637,40.493,-389.480055,-389.468777,-389.467832,-389.517147,9
119984,CCOC1C(C)C1CO,2.9096,82.73,-0.243,0.0722,0.3153,0.204083,38.642,-425.402808,-425.392099,-425.391155,-425.439113,9
119985,CCOC1C(C)C1OC,1.3808,83.81,-0.2263,0.0748,0.3011,0.202682,38.799,-425.391327,-425.380336,-425.379392,-425.427894,9
119986,CCOC1C(O)C1CC,1.8793,83.21,-0.2256,0.0666,0.2923,0.203591,38.789,-425.402237,-425.391526,-425.390582,-425.438611,9
119987,CCOC1C(O)C1CO,3.6804,75.48,-0.2404,0.056,0.2964,0.180841,36.894,-461.32495,-461.31478,-461.313835,-461.360736,9
119988,CCOC1C(O)C1OC,0.9984,76.59,-0.2172,0.0608,0.278,0.17924,37.371,-461.311391,-461.30077,-461.299825,-461.347672,9
119989,CN1C(CO)C1CCO,1.5062,79.42,-0.219,0.0685,0.2875,0.192011,38.686,-441.431957,-441.420996,-441.420051,-441.468748,9
119990,COC1C(C)C1CCO,2.5763,82.77,-0.2385,0.0754,0.314,0.203584,39.087,-425.395727,-425.384712,-425.383767,-425.432488,9
119991,COC1C(O)C1CCO,2.9866,75.61,-0.2333,0.0615,0.2948,0.180331,37.478,-461.317727,-461.307213,-461.306269,-461.353972,9
119992,COCC1C(C)C1CO,2.9382,83.07,-0.2428,0.0698,0.3125,0.205004,38.103,-425.398882,-425.388456,-425.387512,-425.434299,9
119993,COCC1C(C)C1OC,0.7532,83.83,-0.236,0.0808,0.3169,0.203367,38.521,-425.388639,-425.37777,-425.376826,-425.424799,9
119994,COCC1C(CO)N1C,1.3202,80.04,-0.2208,0.066,0.2869,0.191741,38.11,-441.422797,-441.411871,-441.410927,-441.460014,9
119995,COCC1C(O)C1CO,2.5673,76.17,-0.2472,0.0549,0.3022,0.181037,36.781,-461.318946,-461.308712,-461.307768,-461.354828,9
119996,COCC1C(O)C1OC,2.3108,76.84,-0.2309,0.0658,0.2966,0.179602,37.069,-461.308218,-461.297614,-461.29667,-461.344834,9
119997,OCCC1C(O)C1CO,3.0809,75.06,-0.2493,0.0532,0.3024,0.181723,37.157,-461.328629,-461.318434,-461.317489,-461.364582,9
119998,CC1CC(=O)C1CCO,2.0642,79.33,-0.2382,-0.0186,0.2196,0.180425,36.463,-424.233967,-424.223845,-424.222901,-424.269782,9
119999,CC1CC(=O)N1CCO,3.4505,77.73,-0.2371,0.0369,0.274,0.170091,35.079,-440.309165,-440.299442,-440.298497,-440.344427,9
120000,CC1NC(=O)C1CCO,3.9011,76.09,-0.2458,0.0338,0.2796,0.169974,35.773,-440.307296,-440.297313,-440.296368,-440.342856,9
120001,CC1OC(=N)C1CCO,2.5019,76.51,-0.2611,0.026,0.2871,0.170106,35.205,-440.285911,-440.276162,-440.275218,-440.32111,9
120002,CC1OC(=O)C1CCO,3.3197,71.5,-0.2695,0.0085,0.278,0.158039,34.191,-460.190345,-460.180729,-460.179785,-460.225543,9
120003,CCCC1C(C)CC1=O,2.6662,86.62,-0.2351,-0.0156,0.2195,0.203837,37.716,-388.313765,-388.30344,-388.302496,-388.349745,9
120004,CCCC1C(C)NC1=O,3.5893,83.57,-0.241,0.0384,0.2794,0.19321,37.064,-404.386948,-404.376697,-404.375753,-404.422792,9
120005,CCCC1C(C)OC1=N,2.6074,83.93,-0.2581,0.0305,0.2887,0.193351,36.487,-404.365644,-404.355632,-404.354688,-404.401116,9
120006,CCCC1C(C)OC1=O,4.0471,78.85,-0.266,0.0134,0.2794,0.181337,35.467,-424.270406,-424.260533,-424.259589,-424.305866,9
120007,CCCC1C(O)CC1=O,3.2313,80.0,-0.2376,-0.0176,0.2199,0.180202,36.519,-424.237512,-424.227436,-424.226492,-424.273272,9
120008,CCCC1N(C)CC1=O,2.6606,83.85,-0.2195,-0.0204,0.1991,0.192079,36.782,-404.342573,-404.332415,-404.331471,-404.378142,9
120009,CCCN1C(C)CC1=O,3.7576,84.92,-0.2373,0.0386,0.2759,0.193231,36.578,-404.387395,-404.377227,-404.376282,-404.423348,9
120010,CCNC1C(C)OC1=N,2.8142,81.24,-0.2292,0.0263,0.2555,0.182036,35.738,-420.402256,-420.392411,-420.391467,-420.437512,9
120011,CCNC1C(C)OC1=O,4.8451,75.76,-0.2308,0.0086,0.2395,0.169812,35.172,-440.305239,-440.295574,-440.29463,-440.340168,9
120012,CCOC1C(C)CC1=O,2.1488,80.26,-0.2244,-0.0232,0.2012,0.17974,36.219,-424.231661,-424.221542,-424.220598,-424.267462,9
120013,CCOC1C(C)NC1=O,2.7965,77.23,-0.2293,0.0274,0.2566,0.169153,35.507,-440.304339,-440.294315,-440.293371,-440.340041,9
120014,CCOC1C(C)OC1=N,1.8461,77.65,-0.2515,0.0186,0.2701,0.169191,34.979,-440.283122,-440.273309,-440.272365,-440.318551,9
120015,CCOC1C(C)OC1=O,3.5059,72.59,-0.2502,0.0014,0.2515,0.157149,33.981,-460.186509,-460.176828,-460.175884,-460.221919,9
120016,CCOC1C(O)CC1=O,1.4326,72.98,-0.2348,-0.0379,0.1969,0.156299,34.862,-460.154806,-460.145025,-460.144081,-460.190577,9
120017,CN1CC(=O)C1CCO,2.7362,77.2,-0.2333,-0.0255,0.2078,0.16861,35.483,-440.267876,-440.257929,-440.256984,-440.303466,9
120018,COCC1C(C)CC1=O,2.5071,79.52,-0.2416,-0.022,0.2197,0.180207,35.967,-424.223762,-424.21373,-424.212785,-424.259452,9
120019,COCC1C(C)NC1=O,3.6652,76.45,-0.249,0.0316,0.2806,0.169867,35.169,-440.296862,-440.28705,-440.286106,-440.332027,9
120020,COCC1C(C)OC1=N,2.2677,76.81,-0.2502,0.0244,0.2746,0.169799,34.702,-440.274947,-440.265278,-440.264334,-440.310037,9
120021,COCC1C(C)OC1=O,4.6696,72.58,-0.2612,0.0131,0.2743,0.157381,33.722,-460.179521,-460.169856,-460.168911,-460.214994,9
120022,COCC1C(O)CC1=O,3.4607,73.6,-0.237,-0.0169,0.2201,0.156196,34.801,-460.147793,-460.137868,-460.136923,-460.183849,9
120023,COCC1N(C)CC1=O,3.1006,76.76,-0.2168,-0.0162,0.2007,0.168427,34.898,-440.258277,-440.248455,-440.247511,-440.293295,9
120024,OCCC1C(O)CC1=O,3.7883,72.52,-0.2432,-0.0225,0.2207,0.156905,35.228,-460.15805,-460.148229,-460.147285,-460.193587,9
120025,CC1CC(C)C1CCO,1.388,88.71,-0.2613,0.0735,0.3348,0.227875,39.902,-389.481195,-389.470428,-389.469484,-389.517089,9
120026,CC1CC(O)C1CCO,0.5944,81.7,-0.2526,0.0664,0.319,0.204764,38.534,-425.41065,-425.400314,-425.399369,-425.44598,9
120027,CC1OC(C)C1CCO,2.2506,82.1,-0.2391,0.0744,0.3135,0.203852,38.341,-425.411699,-425.401072,-425.400128,-425.448282,9
120028,CCCC1C(C)CC1C,0.1367,95.87,-0.2715,0.0747,0.3462,0.25124,41.205,-353.561037,-353.550033,-353.549089,-353.597132,9
120029,CCCC1C(C)CC1O,1.3993,88.88,-0.2516,0.0639,0.3155,0.228163,39.812,-389.489947,-389.479394,-389.47845,-389.525425,9
120030,CCCC1C(C)OC1C,1.6484,89.16,-0.237,0.0791,0.3161,0.2273,39.609,-389.491674,-389.48084,-389.479896,-389.528399,9
120031,CCCC1C(O)CC1O,2.5147,82.27,-0.2458,0.0597,0.3055,0.204848,38.016,-425.416562,-425.406439,-425.405495,-425.451963,9
120032,CCOC1C(C)CC1C,0.9583,90.12,-0.2384,0.0784,0.3168,0.227129,39.694,-389.486473,-389.475677,-389.474733,-389.522596,9
120033,CCOC1C(C)CC1O,1.3562,82.57,-0.2382,0.0704,0.3086,0.204085,38.116,-425.41447,-425.404113,-425.403168,-425.450232,9
120034,CCOC1C(C)OC1C,2.2405,82.81,-0.2419,0.0769,0.3188,0.203217,38.034,-425.414772,-425.404187,-425.403242,-425.451074,9
120035,CCOC1C(O)CC1O,1.9001,75.07,-0.2459,0.058,0.304,0.181051,36.53,-461.340375,-461.330519,-461.329575,-461.375554,9
120036,CN1CC(O)C1CCO,1.8413,79.52,-0.223,0.0748,0.2979,0.192842,37.483,-441.447928,-441.437627,-441.436683,-441.483767,9
120037,COCC1C(C)CC1C,0.8928,89.84,-0.2498,0.0799,0.3297,0.227615,39.357,-389.476984,-389.466339,-389.465395,-389.512626,9
120038,COCC1C(C)CC1O,2.2272,82.45,-0.2426,0.0782,0.3208,0.20469,37.731,-425.406376,-425.396204,-425.39526,-425.441491,9
120039,COCC1C(C)OC1C,1.8972,82.67,-0.2389,0.0782,0.3171,0.203597,37.801,-425.405657,-425.395118,-425.394174,-425.441833,9
120040,COCC1C(O)CC1O,2.306,75.53,-0.2506,0.0632,0.3138,0.182305,35.296,-461.332706,-461.323314,-461.32237,-461.366978,9
120041,COCC1C(O)CN1C,0.7361,80.54,-0.2179,0.0802,0.2981,0.192433,36.97,-441.441367,-441.431101,-441.430156,-441.47697,9
120042,OCCC1C(O)CC1O,3.1748,74.75,-0.2473,0.055,0.3024,0.181607,36.691,-461.337212,-461.327367,-461.326423,-461.372335,9
120043,CCCC1C2C3C1CN23,1.8639,85.41,-0.2335,0.0829,0.3163,0.19512,32.753,-367.148216,-367.139756,-367.138812,-367.18174,9
120044,CCCC1C2C3CC1C23,0.2623,88.84,-0.2421,0.0863,0.3284,0.20694,33.619,-351.109923,-351.101364,-351.10042,-351.143628,9
120045,CCCC1C2C3CC1N23,1.8192,84.8,-0.2387,0.0736,0.3123,0.195668,32.587,-367.159951,-367.151506,-367.150562,-367.19362,9
120046,CCCC1C2C3OC1C23,1.6368,81.42,-0.2293,0.0755,0.3047,0.182592,32.252,-387.025243,-387.016887,-387.015943,-387.058809,9
120047,CCCC1C2CC3C2N13,1.5386,85.49,-0.2334,0.0943,0.3277,0.195222,32.78,-367.150597,-367.142144,-367.1412,-367.184203,9
120048,CCOC1C2C3C1CN23,2.2391,79.08,-0.2322,0.0827,0.3148,0.171064,31.204,-403.066389,-403.058161,-403.057217,-403.099891,9
120049,CCOC1C2C3CC1C23,1.0136,82.57,-0.2397,0.0887,0.3284,0.182985,32.003,-387.03599,-387.027688,-387.026743,-387.069505,9
120050,CCOC1C2C3CC1N23,1.6804,78.66,-0.2447,0.0705,0.3152,0.171508,31.072,-403.083794,-403.075556,-403.074612,-403.117419,9
120051,CCOC1C2C3OC1C23,1.9501,75.22,-0.2304,0.076,0.3064,0.158502,30.615,-422.946254,-422.938123,-422.937179,-422.979899,9
120052,COCC1C2C3C1CN23,2.0366,79.0,-0.2364,0.0813,0.3176,0.171445,30.914,-403.061545,-403.053363,-403.052419,-403.094825,9
120053,COCC1C2C3CC1C23,0.7729,82.66,-0.245,0.0925,0.3375,0.183082,31.874,-387.022455,-387.01411,-387.013166,-387.056042,9
120054,COCC1C2C3CC1N23,2.5329,78.64,-0.2412,0.0814,0.3226,0.171782,30.848,-403.072001,-403.063758,-403.062814,-403.105605,9
120055,COCC1C2C3CN1C23,1.6752,79.01,-0.2248,0.0802,0.305,0.171384,31.064,-403.04971,-403.041486,-403.040542,-403.08321,9
120056,COCC1C2C3OC1C23,1.5475,74.96,-0.2327,0.0735,0.3062,0.158888,30.423,-422.93818,-422.930107,-422.929162,-422.971509,9
120057,COCC1C2CC3C2N13,1.3277,78.68,-0.2372,0.0737,0.3109,0.171528,30.924,-403.061849,-403.053647,-403.052703,-403.095457,9
120058,OCCC1C2C3C1CN23,2.4441,78.11,-0.2353,0.0759,0.3112,0.171688,31.482,-403.067992,-403.059736,-403.058792,-403.101394,9
120059,OCCC1C2C3CC1C23,1.4581,81.6,-0.2448,0.0818,0.3266,0.183522,32.341,-387.029852,-387.021516,-387.020572,-387.0634,9
120060,OCCC1C2C3CC1N23,1.6626,77.62,-0.2411,0.0726,0.3137,0.172261,31.294,-403.079758,-403.071543,-403.070599,-403.113248,9
120061,OCCC1C2C3CN1C23,0.7385,78.05,-0.2233,0.0815,0.3048,0.171777,31.571,-403.058691,-403.050476,-403.049532,-403.09208,9
120062,OCCC1C2C3OC1C23,2.1195,73.82,-0.2346,0.0702,0.3048,0.159365,30.905,-422.945672,-422.9376,-422.936656,-422.978976,9
120063,OCCC1C2CC3C2N13,2.4378,77.86,-0.2368,0.0788,0.3157,0.17191,31.51,-403.070894,-403.062677,-403.061733,-403.104327,9
120064,CCCC1C2C3CC2C13,0.0905,90.81,-0.2797,0.0905,0.3702,0.206368,33.403,-351.08565,-351.077094,-351.076149,-351.119296,9
120065,CCCC1C2C3CC2N13,1.5004,87.36,-0.2258,0.0886,0.3144,0.194596,32.719,-367.119449,-367.110984,-367.11004,-367.153086,9
120066,CCCC1C2C3CN2C13,1.7313,87.08,-0.228,0.0774,0.3054,0.194675,32.642,-367.116849,-367.108385,-367.107441,-367.150462,9
120067,CCCC1C2C3OC2C13,2.0561,82.34,-0.2292,0.0763,0.3055,0.181914,32.276,-386.997544,-386.989143,-386.988198,-387.031181,9
120068,CCCN1C2C3CC2C13,0.9862,87.61,-0.2095,0.0876,0.2971,0.194251,32.826,-367.114907,-367.106449,-367.105505,-367.148462,9
120069,CCCN1C2C3NC2C13,1.4122,83.5,-0.214,0.0694,0.2834,0.182731,32.162,-383.147287,-383.13894,-383.137995,-383.180766,9
120070,CCCN1C2C3OC2C13,1.5435,79.25,-0.2232,0.0626,0.2858,0.169593,31.721,-403.024172,-403.015875,-403.014931,-403.05767,9
120071,CCOC1C2C3CC2C13,0.9243,84.28,-0.2432,0.0946,0.3378,0.182408,31.796,-387.008288,-386.999969,-386.999025,-387.041898,9
120072,CCOC1C2C3CN2C13,1.4929,80.58,-0.2326,0.0732,0.3057,0.170644,31.072,-403.037098,-403.028861,-403.027917,-403.070689,9
120073,CCOC1C2C3OC2C13,2.3252,75.89,-0.2305,0.0804,0.3109,0.157993,30.645,-422.919184,-422.911054,-422.91011,-422.952663,9
120074,COCC1C2C3CC2C13,0.9404,84.38,-0.2497,0.0888,0.3385,0.182648,31.575,-386.99827,-386.989975,-386.989031,-387.031775,9
120075,COCC1C2C3CC2N13,1.2413,80.79,-0.2305,0.0805,0.311,0.17079,30.954,-403.03045,-403.022187,-403.021243,-403.064076,9
120076,COCC1C2C3CN2C13,2.4805,80.65,-0.2302,0.078,0.3082,0.170887,30.844,-403.028983,-403.020755,-403.019811,-403.062536,9
120077,COCC1C2C3OC2C13,2.2441,75.99,-0.232,0.0764,0.3083,0.158216,30.431,-422.910145,-422.902015,-422.901071,-422.943585,9
120078,OCCC1C2C3CC2C13,1.3311,83.47,-0.2616,0.0812,0.3428,0.182961,32.129,-387.005666,-386.997314,-386.996369,-387.039211,9
120079,OCCC1C2C3CC2N13,2.3741,79.69,-0.23,0.078,0.308,0.171277,31.468,-403.039646,-403.031408,-403.030464,-403.0731,9
120080,OCCC1C2C3CN2C13,1.388,79.78,-0.23,0.0755,0.3055,0.171248,31.371,-403.036794,-403.028538,-403.027594,-403.070275,9
120081,OCCC1C2C3OC2C13,2.4656,75.09,-0.2312,0.0728,0.304,0.158521,30.986,-422.917401,-422.90922,-422.908275,-422.950864,9
120082,OCCN1C2C3NC2C13,2.2123,76.12,-0.211,0.0693,0.2803,0.159563,30.75,-419.068869,-419.060909,-419.059965,-419.101729,9
120083,OCCN1C2C3OC2C13,2.7493,71.94,-0.2207,0.0648,0.2856,0.14641,30.318,-438.945752,-438.937845,-438.936901,-438.978603,9
120084,CCCC1C2C3CC3C12,0.242,89.45,-0.2028,0.0803,0.2831,0.205954,34.977,-351.077432,-351.068477,-351.067533,-351.111695,9
120085,CCCC1C2C3CC3N12,1.4931,85.99,-0.2128,0.0658,0.2786,0.194276,34.104,-367.115792,-367.106979,-367.106035,-367.14987,9
120086,CCCC1C2C3CN3C12,1.7333,86.15,-0.2172,0.0671,0.2843,0.194417,33.977,-367.116436,-367.107637,-367.106693,-367.150479,9
120087,CCCC1C2C3NC3C12,1.7524,86.06,-0.2033,0.0732,0.2765,0.194191,34.212,-367.119117,-367.110271,-367.109327,-367.153534,9
120088,CCCC1C2C3OC3C12,1.77,81.94,-0.2274,0.0574,0.2849,0.181493,33.413,-387.00581,-386.997058,-386.996113,-387.040342,9
120089,CCCN1C2C3CC3C12,0.7649,86.93,-0.2083,0.0693,0.2776,0.193563,34.43,-367.114329,-367.105442,-367.104498,-367.148391,9
120090,CCCN1C2C3NC3C12,2.2103,83.44,-0.2007,0.0628,0.2635,0.181866,33.634,-383.155085,-383.146359,-383.145414,-383.189035,9
120091,CCCN1C2C3OC3C12,1.5465,79.35,-0.216,0.0469,0.2629,0.169217,32.788,-403.0407,-403.032081,-403.031137,-403.074674,9
120092,CCOC1C2C3CC3C12,1.1032,82.6,-0.204,0.0762,0.2802,0.1819,33.31,-387.003407,-386.99477,-386.993826,-387.037177,9
120093,CCOC1C2C3CN3C12,1.5676,79.31,-0.2215,0.0615,0.2831,0.1703,32.325,-403.041374,-403.03288,-403.031936,-403.075069,9
120094,CCOC1C2C3NC3C12,2.2264,79.13,-0.1984,0.0667,0.2651,0.169922,32.634,-403.037175,-403.028567,-403.027623,-403.071259,9
120095,CCOC1C2C3OC3C12,2.2817,75.23,-0.22,0.0532,0.2732,0.157182,31.843,-422.923569,-422.915057,-422.914113,-422.957745,9
120096,COCC1C2C3CC3C12,0.857,82.93,-0.2083,0.0772,0.2855,0.182028,33.22,-386.991008,-386.982336,-386.981392,-387.024854,9
120097,COCC1C2C3CC3N12,2.3087,79.46,-0.2178,0.0622,0.28,0.170321,32.346,-403.028587,-403.020065,-403.019121,-403.062242,9
120098,COCC1C2C3CN3C12,1.6445,79.65,-0.2213,0.0636,0.2849,0.170476,32.219,-403.02957,-403.021048,-403.020104,-403.063313,9
120099,COCC1C2C3NC3C12,2.2095,79.52,-0.2113,0.0701,0.2814,0.170505,32.37,-403.034689,-403.026215,-403.02527,-403.068244,9
120100,COCC1C2C3OC3C12,1.3999,75.37,-0.2351,0.0539,0.289,0.157792,31.585,-422.920747,-422.912359,-422.911415,-422.954337,9
120101,OCCC1C2C3CC3C12,1.4764,82.21,-0.2048,0.0792,0.284,0.182503,33.714,-386.997626,-386.988884,-386.98794,-387.031693,9
120102,OCCC1C2C3CC3N12,1.3315,78.5,-0.2175,0.0604,0.2779,0.170934,32.804,-403.036169,-403.027618,-403.026674,-403.069985,9
120103,OCCC1C2C3CN3C12,2.5323,78.9,-0.2189,0.0655,0.2844,0.170951,32.719,-403.036484,-403.027885,-403.026941,-403.070381,9
120104,OCCC1C2C3NC3C12,3.1793,78.49,-0.2072,0.0681,0.2753,0.170896,32.885,-403.040066,-403.03149,-403.030546,-403.07421,9
120105,OCCC1C2C3OC3C12,2.8275,74.41,-0.2306,0.0525,0.2831,0.158204,32.079,-422.926511,-422.918031,-422.917087,-422.960796,9
120106,OCCN1C2C3CC3C12,2.7558,79.45,-0.22,0.0595,0.2795,0.17109,32.369,-403.038416,-403.030187,-403.029243,-403.071563,9
120107,OCCN1C2C3NC3C12,4.2264,75.94,-0.2114,0.0531,0.2644,0.159228,31.673,-419.079453,-419.071328,-419.070384,-419.112686,9
120108,OCCN1C2C3OC3C12,3.3365,71.87,-0.2276,0.0373,0.2649,0.146577,30.843,-438.964616,-438.956601,-438.955657,-438.997845,9
120109,CCCC1C2CC(=O)C12,3.2129,83.36,-0.2376,-0.0083,0.2293,0.181831,34.184,-387.088612,-387.07946,-387.078516,-387.12348,9
120110,CCCC1C2CC(=O)N12,3.7148,79.02,-0.2435,-0.0094,0.2341,0.170292,33.305,-403.136648,-403.127658,-403.126714,-403.171151,9
120111,CCCC1C2N1CC2=O,2.6126,80.14,-0.2415,-0.0232,0.2184,0.170133,33.322,-403.123076,-403.114122,-403.113178,-403.157475,9
120112,CCCC1C2NC(=O)C12,3.8442,79.58,-0.2438,0.0093,0.2531,0.171018,33.254,-403.147876,-403.138971,-403.138027,-403.182278,9
120113,CCCC1C2OC(=N)C12,2.7396,81.11,-0.258,0.0194,0.2775,0.170532,33.242,-403.12504,-403.116115,-403.115171,-403.15952,9
120114,CCCC1C2OC(=O)C12,4.1779,75.93,-0.2759,0.0011,0.277,0.15849,32.226,-423.028915,-423.020146,-423.019202,-423.063336,9
120115,CCCN1C2CC(=O)C12,2.309,80.22,-0.2287,-0.0207,0.208,0.169743,33.395,-403.119974,-403.110942,-403.109998,-403.154802,9
120116,CCOC1C2CC(=O)C12,3.0374,76.76,-0.237,-0.0077,0.2293,0.15774,32.596,-423.010096,-423.001217,-423.000273,-423.044673,9
120117,CCOC1C2NC(=O)C12,3.6615,72.1,-0.2432,0.0072,0.2504,0.147032,31.604,-439.065523,-439.056976,-439.056032,-439.099498,9
120118,CCOC1C2OC(=N)C12,3.3607,74.43,-0.2517,0.0187,0.2704,0.146319,31.618,-439.041175,-439.032536,-439.031592,-439.075408,9
120119,CCOC1C2OC(=O)C12,4.5597,69.29,-0.2659,0.0005,0.2664,0.134296,30.588,-458.94523,-458.936754,-458.93581,-458.979388,9
120120,COCC1C2CC(=O)C12,3.291,77.12,-0.2399,-0.0108,0.2291,0.15795,32.429,-422.999598,-422.990672,-422.989728,-423.034342,9
120121,COCC1C2CC(=O)N12,3.3276,73.09,-0.2471,-0.0117,0.2354,0.146474,31.53,-439.046566,-439.037797,-439.036853,-439.081044,9
120122,COCC1C2N1CC2=O,2.4603,73.87,-0.246,-0.0259,0.2201,0.146341,31.479,-439.034023,-439.025317,-439.024373,-439.068407,9
120123,COCC1C2NC(=O)C12,3.0999,73.17,-0.2472,0.0064,0.2535,0.147282,31.423,-439.059861,-439.0512,-439.050256,-439.094207,9
120124,COCC1C2OC(=N)C12,1.8778,74.61,-0.2591,0.0161,0.2752,0.14675,31.431,-439.036412,-439.027757,-439.026813,-439.070661,9
120125,COCC1C2OC(=O)C12,3.4378,69.43,-0.264,-0.0024,0.2616,0.134706,30.419,-458.939975,-458.931474,-458.930529,-458.974156,9
120126,OCCC1C2CC(=O)C12,3.0846,76.11,-0.2395,-0.0102,0.2293,0.158485,32.887,-423.008293,-422.999386,-422.998441,-423.042823,9
120127,OCCC1C2CC(=O)N12,3.4228,71.58,-0.2488,-0.0152,0.2335,0.146983,32.021,-439.05657,-439.04784,-439.046895,-439.090809,9
120128,OCCC1C2N1CC2=O,3.2907,72.96,-0.2438,-0.0248,0.219,0.146687,32.034,-439.042636,-439.033912,-439.032968,-439.076851,9
120129,OCCC1C2NC(=O)C12,5.3231,72.03,-0.2358,0.0153,0.251,0.148,31.678,-439.070559,-439.062097,-439.061153,-439.104016,9
120130,OCCC1C2OC(=N)C12,2.006,73.6,-0.2619,0.0138,0.2756,0.147227,31.92,-439.045075,-439.036418,-439.035474,-439.079364,9
120131,OCCC1C2OC(=O)C12,3.2185,68.42,-0.2708,-0.0047,0.2662,0.135231,30.886,-458.948764,-458.940277,-458.939333,-458.982929,9
120132,OCCN1C2CC(=O)C12,2.2511,73.54,-0.2404,-0.029,0.2114,0.146881,31.591,-439.042858,-439.034394,-439.03345,-439.076913,9
120133,CC1CC2C(CCO)C12,1.441,85.69,-0.2481,0.0766,0.3247,0.205542,36.596,-388.254671,-388.244951,-388.244007,-388.289634,9
120134,CC1CC2C(CCO)N12,0.476,82.07,-0.2214,0.0749,0.2964,0.194093,35.72,-404.292198,-404.28271,-404.281766,-404.32676,9
120135,CC1CC2C1N2CCO,3.0224,83.33,-0.2421,0.0847,0.3267,0.194181,35.009,-404.298605,-404.289415,-404.288471,-404.333022,9
120136,CC1CN2C(CCO)C12,0.3886,82.12,-0.2248,0.0749,0.2997,0.194118,35.682,-404.292434,-404.282828,-404.281883,-404.327373,9
120137,CC1OC2C(CCO)C12,2.8313,78.61,-0.2325,0.0749,0.3074,0.181398,35.038,-424.175001,-424.165565,-424.16462,-424.209772,9
120138,CCCC1C2C(O)CN12,1.7243,82.26,-0.2289,0.0587,0.2876,0.193956,35.651,-404.299497,-404.290017,-404.289073,-404.334164,9
120139,CCCC1C2CC(C)C12,0.2284,93.25,-0.2452,0.0866,0.3318,0.229184,37.775,-352.334427,-352.324532,-352.323588,-352.36942,9
120140,CCCC1C2CC(O)C12,1.4486,85.94,-0.2482,0.0729,0.3211,0.205493,36.541,-388.262783,-388.253128,-388.252184,-388.29775,9
120141,CCCC1C2OC(C)C12,1.4921,86.3,-0.2305,0.0858,0.3163,0.204957,36.296,-388.255372,-388.245717,-388.244772,-388.290194,9
120142,CCCN1C2CC(O)C12,2.1927,82.97,-0.2268,0.0678,0.2945,0.193502,35.734,-404.297801,-404.288287,-404.287342,-404.33263,9
120143,CCOC1C2CC(C)C12,1.0885,86.37,-0.2379,0.0863,0.3243,0.205058,36.16,-388.258512,-388.24889,-388.247946,-388.293211,9
120144,CCOC1C2CC(O)C12,1.9477,78.73,-0.2467,0.072,0.3187,0.182151,34.386,-424.187777,-424.178664,-424.17772,-424.222079,9
120145,CCOC1C2OC(C)C12,1.2683,79.3,-0.2263,0.078,0.3043,0.180807,34.658,-424.175719,-424.166343,-424.165399,-424.210384,9
120146,COCC1C2C(C)CN12,2.6469,83.17,-0.2269,0.0725,0.2993,0.193579,35.174,-404.283244,-404.273661,-404.272716,-404.318307,9
120147,COCC1C2C(O)CN12,2.757,75.9,-0.2356,0.0556,0.2912,0.170061,33.893,-440.210903,-440.201596,-440.200651,-440.245743,9
120148,COCC1C2CC(C)C12,0.8973,86.91,-0.2485,0.0836,0.3322,0.205328,35.986,-388.246889,-388.237234,-388.236289,-388.281765,9
120149,COCC1C2CC(C)N12,2.471,83.07,-0.2238,0.0778,0.3017,0.193679,35.215,-404.283823,-404.274319,-404.273375,-404.318321,9
120150,COCC1C2CC(O)C12,1.59,79.61,-0.2426,0.0704,0.3131,0.181805,34.704,-424.175654,-424.166252,-424.165308,-424.210561,9
120151,COCC1C2OC(C)C12,1.6592,79.8,-0.2347,0.0864,0.3211,0.181093,34.523,-424.167495,-424.158079,-424.157135,-424.202183,9
120152,OCCC1C2C(O)CN12,1.3076,75.06,-0.2314,0.0582,0.2896,0.170571,34.361,-440.219383,-440.21014,-440.209196,-440.253806,9
120153,OCCC1C2CC(O)C12,2.2352,78.71,-0.2498,0.0726,0.3224,0.18211,35.246,-424.182697,-424.173276,-424.172332,-424.217446,9
120154,OCCN1C2CC(O)C12,4.1709,75.86,-0.2405,0.0604,0.3009,0.170682,33.847,-440.222065,-440.213135,-440.21219,-440.256213,9
120155,CC12CC(C1)C2CCO,1.4621,86.9,-0.2623,0.0794,0.3417,0.205655,36.146,-388.240274,-388.230808,-388.229864,-388.274788,9
120156,CC12CC(O1)C2CCO,2.4965,79.68,-0.2325,0.0789,0.3115,0.180751,35.251,-424.158995,-424.149545,-424.148601,-424.193641,9
120157,CC12CN(C1)C2CCO,2.903,83.17,-0.2241,0.0743,0.2985,0.193898,35.433,-404.265336,-404.255866,-404.254922,-404.300334,9
120158,CCCC1C2CC1(C)C2,0.201,94.37,-0.2799,0.0933,0.3733,0.228987,37.445,-352.320646,-352.310915,-352.309971,-352.355474,9
120159,CCCC1C2CC1(C)O2,1.9411,86.68,-0.2284,0.0841,0.3125,0.204346,36.496,-388.236488,-388.22683,-388.225886,-388.271385,9
120160,CCCC1C2CC1(O)C2,1.17,86.83,-0.2565,0.081,0.3375,0.205616,36.207,-388.248158,-388.238765,-388.237821,-388.282647,9
120161,CCCC1N2CC1(O)C2,1.4848,83.51,-0.2399,0.0704,0.3102,0.193975,35.418,-404.276277,-404.266949,-404.266005,-404.31091,9
120162,CCOC1C2CC1(C)C2,0.7677,87.8,-0.2457,0.0979,0.3436,0.204942,35.887,-388.246253,-388.236765,-388.235821,-388.280919,9
120163,CCOC1C2CC1(C)O2,1.7196,80.35,-0.2325,0.0813,0.3138,0.180147,34.988,-424.160919,-424.151469,-424.150525,-424.195712,9
120164,CCOC1C2CC1(O)C2,1.7891,80.04,-0.2493,0.086,0.3353,0.181549,34.627,-424.173646,-424.164503,-424.163559,-424.208001,9
120165,COCC1C2CC1(C)C2,0.8792,87.81,-0.2508,0.0861,0.3368,0.205399,35.569,-388.233525,-388.224105,-388.223161,-388.268015,9
120166,COCC1C2CC1(C)O2,2.5917,80.1,-0.231,0.0799,0.3109,0.180578,34.686,-424.14874,-424.139343,-424.138399,-424.183445,9
120167,COCC1C2CC1(O)C2,1.3381,80.48,-0.2491,0.0786,0.3277,0.181792,34.422,-424.160503,-424.151335,-424.150391,-424.194976,9
120168,COCC1N2CC1(C)C2,1.5192,83.96,-0.226,0.0731,0.2991,0.193574,34.914,-404.257497,-404.248029,-404.247085,-404.292626,9
120169,COCC1N2CC1(O)C2,1.8621,77.05,-0.2447,0.0678,0.3124,0.169917,33.721,-440.186384,-440.1772,-440.176256,-440.221703,9
120170,OCCC1C2CC1(O)C2,1.9312,79.52,-0.258,0.0789,0.3369,0.182126,34.963,-424.168196,-424.158983,-424.158039,-424.202637,9
120171,OCCC1N2CC1(O)C2,1.4524,76.12,-0.2424,0.0687,0.311,0.170554,34.144,-440.196336,-440.187213,-440.186268,-440.230863,9
120172,CCCC1C2CC1C2=O,3.2188,83.96,-0.2379,0.0134,0.2513,0.182407,33.565,-387.060725,-387.051795,-387.050851,-387.095087,9
120173,CCCC1C2NC1C2=O,2.0282,81.13,-0.2475,0.0024,0.25,0.170966,32.796,-403.096821,-403.088016,-403.087072,-403.13091,9
120174,CCCC1C2OC1C2=O,3.0665,77.01,-0.2574,-0.0116,0.2458,0.157578,32.474,-422.969454,-422.960636,-422.959691,-423.003621,9
120175,CCCN1C2CC1C2=O,2.0126,81.37,-0.2461,0.0041,0.2503,0.170086,33.029,-403.093738,-403.084871,-403.083926,-403.127961,9
120176,CCOC1C2CC1C2=O,3.1056,77.24,-0.2393,0.0053,0.2446,0.158363,31.971,-422.983451,-422.974821,-422.973876,-423.017479,9
120177,CCOC1C2NC1C2=O,2.1263,74.63,-0.2475,-0.0045,0.243,0.14662,31.319,-439.012659,-439.004065,-439.003121,-439.046763,9
120178,CCOC1C2OC1C2=O,3.3137,70.53,-0.2567,-0.0195,0.2372,0.133278,30.991,-458.884123,-458.875523,-458.874579,-458.91824,9
120179,COCC1C2CC1C2=O,3.8179,77.59,-0.2409,0.0114,0.2522,0.158676,31.714,-422.972623,-422.963962,-422.963018,-423.006814,9
120180,COCC1C2NC1C2=O,2.592,74.67,-0.2506,0.0005,0.2511,0.147149,31.013,-439.009095,-439.00051,-438.999566,-439.043183,9
120181,COCC1C2OC1C2=O,3.361,70.55,-0.2607,-0.0137,0.247,0.133818,30.664,-458.881523,-458.872944,-458.872,-458.915621,9
120182,OCCC1C2CC1C2=O,2.751,76.57,-0.2402,0.0113,0.2515,0.158973,32.285,-422.980564,-422.971835,-422.970891,-423.014853,9
120183,OCCC1C2NC1C2=O,1.8831,73.78,-0.2497,0.0003,0.2501,0.147455,31.547,-439.016338,-439.00772,-439.006776,-439.050359,9
120184,OCCC1C2OC1C2=O,3.0964,69.67,-0.2597,-0.0139,0.2458,0.134079,31.214,-458.888803,-458.88018,-458.879236,-458.922872,9
120185,OCCN1C2CC1C2=O,3.1493,74.02,-0.2426,0.0085,0.2511,0.146755,31.661,-439.014823,-439.006324,-439.00538,-439.048422,9
120186,CC1C2CC1C2CCO,1.2557,87.12,-0.2621,0.0811,0.3432,0.206061,35.772,-388.232196,-388.222773,-388.221828,-388.266911,9
120187,CC1C2OC1C2CCO,1.6775,79.56,-0.2357,0.0747,0.3105,0.181326,34.712,-424.148124,-424.138827,-424.137882,-424.182756,9
120188,CCCC1C2CC1C2C,0.1358,94.41,-0.2841,0.0943,0.3784,0.229314,37.113,-352.312241,-352.302558,-352.301614,-352.347177,9
120189,CCCC1C2CC1C2O,1.6262,86.55,-0.2508,0.0724,0.3232,0.205843,35.882,-388.239962,-388.230616,-388.229672,-388.274475,9
120190,CCCC1C2OC1C2C,1.9005,86.9,-0.2335,0.0866,0.3201,0.204735,36.013,-388.228316,-388.218779,-388.217835,-388.263031,9
120191,CCCC1C2OC1C2O,1.7536,79.55,-0.2379,0.0633,0.3012,0.18125,34.714,-424.155342,-424.146111,-424.145166,-424.189759,9
120192,CCCN1C2CC1C2O,2.0668,84.43,-0.1994,0.0723,0.2717,0.193191,35.556,-404.263486,-404.254089,-404.253145,-404.298292,9
120193,CCOC1C2CC1C2C,1.0213,87.72,-0.244,0.0979,0.3419,0.205374,35.515,-388.23718,-388.22778,-388.226836,-388.271807,9
120194,CCOC1C2CC1C2O,1.9112,80.19,-0.2417,0.0782,0.3199,0.181891,34.239,-424.165273,-424.156204,-424.15526,-424.199565,9
120195,CCOC1C2CC1N2C,0.9259,84.95,-0.213,0.0926,0.3056,0.193042,34.937,-404.261357,-404.252043,-404.251099,-404.295856,9
120196,CCOC1C2NC1C2O,2.6941,77.27,-0.236,0.0684,0.3044,0.170108,33.58,-440.195109,-440.186074,-440.185129,-440.22953,9
120197,CCOC1C2OC1C2C,2.6206,80.47,-0.2323,0.0826,0.3149,0.180457,34.532,-424.14536,-424.135998,-424.135054,-424.180168,9
120198,CCOC1C2OC1C2O,2.652,73.16,-0.2359,0.059,0.2949,0.156964,33.241,-460.072319,-460.06327,-460.062326,-460.10682,9
120199,COCC1C2CC1C2C,0.8374,88.13,-0.2492,0.0902,0.3394,0.205577,35.289,-388.224773,-388.215347,-388.214402,-388.259568,9
120200,COCC1C2CC1C2O,2.2025,80.26,-0.2527,0.0721,0.3248,0.182049,34.092,-424.152464,-424.143349,-424.142404,-424.186896,9
120201,COCC1C2CN1C2C,1.2399,84.62,-0.225,0.0812,0.3062,0.19387,34.607,-404.250505,-404.241125,-404.24018,-404.285394,9
120202,COCC1C2OC1C2C,1.4434,80.46,-0.235,0.0852,0.3202,0.180996,34.207,-424.140835,-424.131543,-424.130598,-424.175453,9
120203,COCC1C2OC1C2O,0.8393,73.09,-0.2396,0.0623,0.3018,0.15747,32.919,-460.067656,-460.058659,-460.057714,-460.101982,9
120204,OCCC1C2CC1C2O,2.3315,79.5,-0.2595,0.0783,0.3378,0.182563,34.5,-424.160716,-424.151612,-424.150668,-424.195082,9
120205,OCCC1C2OC1C2O,3.0534,72.24,-0.2401,0.0612,0.3013,0.157783,33.454,-460.074969,-460.065934,-460.06499,-460.109293,9
120206,OCCN1C2CC1C2O,1.6409,76.92,-0.2279,0.0705,0.2984,0.17081,33.379,-440.188569,-440.179925,-440.178981,-440.222273,9
120207,CCCC1C2CC1C=C2,0.279,90.48,-0.2207,0.02,0.2407,0.207095,34.08,-351.12564,-351.117014,-351.11607,-351.159255,9
120208,CCCC1C2OC1C=C2,1.7745,82.74,-0.2336,0.0028,0.2364,0.182715,32.782,-387.044718,-387.036254,-387.03531,-387.078278,9
120209,CCOC1C2CC1C=C2,0.9816,84.4,-0.2236,0.0178,0.2414,0.183012,32.524,-387.051253,-387.042857,-387.041913,-387.084801,9
120210,CCOC1C2NC1C=C2,1.8615,81.04,-0.2146,0.0066,0.2212,0.171612,31.764,-403.086821,-403.078522,-403.077577,-403.120392,9
120211,CCOC1C2C=CC1O2,1.9479,75.72,-0.2375,0.0005,0.238,0.158617,31.185,-422.966778,-422.958518,-422.957574,-423.000489,9
120212,COCC1C2C=CC1C2,0.8651,83.73,-0.2229,0.0135,0.2363,0.183444,32.159,-387.040293,-387.031947,-387.031003,-387.073768,9
120213,COCC1C2OC1C=C2,1.4247,76.18,-0.235,-0.0003,0.2348,0.158929,30.995,-422.95729,-422.949056,-422.948112,-422.99076,9
120214,OCCC1C2CC1C=C2,1.2665,83.1,-0.2231,0.0178,0.241,0.183666,32.805,-387.045643,-387.037227,-387.036283,-387.079133,9
120215,OCCC1C2OC1C=C2,2.6915,75.41,-0.2357,0.0005,0.2362,0.159256,31.521,-422.964254,-422.955991,-422.955046,-422.997673,9
120216,OCCN1C2CC1C=C2,3.0419,80.01,-0.2235,0.0019,0.2255,0.172211,31.391,-403.078512,-403.070666,-403.069722,-403.111188,9
120217,CCCC1C2CC1CC2,0.0903,92.85,-0.2777,0.0894,0.367,0.231409,35.222,-352.355912,-352.346979,-352.346035,-352.389907,9
120218,CCCC1C2CC1OC2,1.7539,85.55,-0.2316,0.0878,0.3194,0.207242,33.818,-388.271651,-388.262947,-388.262003,-388.305465,9
120219,CCCC1C2CCC1O2,1.8128,84.69,-0.2402,0.0802,0.3204,0.207326,33.855,-388.278526,-388.269794,-388.268849,-388.312461,9
120220,CCOC1C2CC1CC2,0.9148,86.33,-0.2415,0.0919,0.3333,0.207302,33.726,-388.278132,-388.269443,-388.268499,-388.311895,9
120221,CCOC1C2CC1OC2,1.1245,79.17,-0.2262,0.0843,0.3105,0.18307,32.322,-424.192999,-424.184521,-424.183577,-424.226697,9
120222,CCOC1C2CCC1O2,1.8621,78.42,-0.2431,0.0801,0.3232,0.183196,32.334,-424.203211,-424.194671,-424.193727,-424.237108,9
120223,COCC1C2CC1CC2,0.9531,86.54,-0.2497,0.09,0.3396,0.207643,33.418,-388.269112,-388.260421,-388.259477,-388.302975,9
120224,COCC1C2CC1OC2,2.0107,79.32,-0.2359,0.0854,0.3213,0.183455,32.001,-424.18439,-424.175945,-424.175,-424.218088,9
120225,COCC1C2CCC1O2,2.4782,78.38,-0.2431,0.0786,0.3217,0.183584,32.035,-424.190327,-424.181841,-424.180897,-424.224178,9
120226,OCCC1C2CC1CC2,1.3085,85.48,-0.2619,0.0808,0.3428,0.207981,33.958,-388.276005,-388.267273,-388.266329,-388.309891,9
120227,OCCC1C2CC1OC2,2.207,78.26,-0.2342,0.0766,0.3107,0.183803,32.544,-424.191633,-424.183142,-424.182198,-424.225318,9
120228,OCCC1C2CCC1O2,1.6571,77.53,-0.2426,0.0753,0.3179,0.183861,32.593,-424.198544,-424.190015,-424.189071,-424.232373,9
120229,CCCC1C2CC2C1=O,3.0201,83.35,-0.2346,-0.0092,0.2253,0.181954,34.191,-387.089096,-387.079922,-387.078978,-387.12361,9
120230,CCCC1C2CN2C1=O,3.7201,78.98,-0.2438,-0.0114,0.2324,0.170423,33.257,-403.135425,-403.126379,-403.125435,-403.169872,9
120231,CCCC1C2NC2C1=O,3.5242,79.9,-0.2338,-0.0181,0.2157,0.170174,33.562,-403.122398,-403.113287,-403.112343,-403.156963,9
120232,CCCC1C2OC2C1=O,2.649,75.89,-0.2416,-0.03,0.2116,0.157404,32.772,-423.003407,-422.994388,-422.993443,-423.037976,9
120233,CCCC1N2CC2C1=O,2.2033,80.22,-0.2407,-0.022,0.2187,0.1702,33.304,-403.124865,-403.115833,-403.114888,-403.159368,9
120234,CCCN1C2CC2C1=O,3.7054,80.28,-0.2301,0.018,0.2481,0.170731,33.225,-403.145007,-403.135983,-403.135038,-403.179552,9
120235,CCNC1C2NC2C1=O,4.2976,77.46,-0.2186,-0.0202,0.1984,0.158951,32.866,-419.161332,-419.152367,-419.151423,-419.195779,9
120236,CCOC1C2CC2C1=O,2.2975,77.1,-0.2225,-0.0155,0.207,0.157911,32.635,-423.008145,-422.999183,-422.998239,-423.042653,9
120237,CCOC1C2CN2C1=N,3.4761,77.66,-0.2354,0.0005,0.236,0.158479,32.573,-419.151227,-419.142264,-419.14132,-419.1859,9
120238,CCOC1C2CN2C1=O,3.036,72.79,-0.2353,-0.019,0.2162,0.146283,31.753,-439.052503,-439.043658,-439.042713,-439.086962,9
120239,CCOC1C2NC2C1=O,3.0743,73.82,-0.2227,-0.025,0.1977,0.145946,32.055,-439.036685,-439.027772,-439.026828,-439.071254,9
120240,CCOC1C2OC2C1=O,2.5582,69.85,-0.2307,-0.0366,0.1941,0.133197,31.244,-458.917051,-458.908236,-458.907292,-458.951626,9
120241,COCC1C2CC2C1=O,2.7583,77.32,-0.241,-0.0118,0.2292,0.158084,32.392,-423.001443,-422.992498,-422.991554,-423.035997,9
120242,COCC1C2CN2C1=O,3.78,72.9,-0.2488,-0.0143,0.2345,0.146584,31.46,-439.047113,-439.038301,-439.037357,-439.081555,9
120243,COCC1C2NC2C1=O,2.9412,73.84,-0.2398,-0.0209,0.2189,0.146425,31.739,-439.035186,-439.026331,-439.025387,-439.069664,9
120244,COCC1C2OC2C1=O,1.9512,69.88,-0.2482,-0.0331,0.2151,0.133665,30.946,-458.915923,-458.907159,-458.906215,-458.950385,9
120245,COCC1N2CC2C1=O,2.9973,73.75,-0.2422,-0.0238,0.2184,0.146258,31.6,-439.033456,-439.024597,-439.023652,-439.068031,9
120246,OCCC1C2CC2C1=O,2.0773,76.06,-0.2378,-0.0119,0.2259,0.15857,32.914,-423.009303,-423.000346,-422.999401,-423.043637,9
120247,OCCC1C2CN2C1=O,2.6279,71.74,-0.2469,-0.0142,0.2327,0.147006,31.993,-439.055362,-439.046528,-439.045584,-439.089633,9
120248,OCCC1C2NC2C1=O,4.0373,72.41,-0.2383,-0.0234,0.2149,0.146961,32.233,-439.04272,-439.033888,-439.032944,-439.07701,9
120249,OCCC1C2OC2C1=O,2.6236,68.46,-0.2464,-0.0355,0.211,0.134163,31.454,-458.923459,-458.914716,-458.913772,-458.957738,9
120250,OCCC1N2CC2C1=O,2.7825,73.03,-0.2435,-0.0239,0.2196,0.146714,32.048,-439.044649,-439.035818,-439.034874,-439.079047,9
120251,OCCN1C2CC2C1=O,4.8386,73.24,-0.2474,-0.0019,0.2455,0.148331,30.774,-439.072921,-439.06477,-439.063826,-439.106129,9
120252,CC1C(CCO)C2CN12,1.88,81.47,-0.2276,0.0732,0.3009,0.193935,35.743,-404.29485,-404.285292,-404.284348,-404.329507,9
120253,CC1C2CC2C1CCO,1.5116,85.32,-0.2513,0.0784,0.3297,0.205388,36.686,-388.256123,-388.246378,-388.245433,-388.290981,9
120254,CC1C2CN2C1CCO,0.4852,81.58,-0.2281,0.0816,0.3097,0.194016,35.724,-404.295805,-404.286231,-404.285287,-404.330524,9
120255,CC1C2NC2C1CCO,2.3098,82.16,-0.2246,0.0788,0.3034,0.19391,35.915,-404.295932,-404.286309,-404.285365,-404.330742,9
120256,CC1C2OC2C1CCO,2.9656,78.19,-0.2493,0.0768,0.3261,0.181122,35.134,-424.180333,-424.170812,-424.169868,-424.215112,9
120257,CCCC1C(O)C2CN12,1.7717,81.95,-0.2292,0.0627,0.2919,0.193737,35.744,-404.301998,-404.292405,-404.291461,-404.336933,9
120258,CCCC1C2CC2C1C,0.2922,92.55,-0.2483,0.0864,0.3347,0.228941,37.872,-352.337003,-352.327079,-352.326135,-352.371983,9
120259,CCCC1C2CC2C1O,1.5311,85.16,-0.2513,0.066,0.3173,0.205522,36.632,-388.265307,-388.25564,-388.254696,-388.299997,9
120260,CCCC1C2NC2C1O,2.629,81.87,-0.2364,0.0732,0.3096,0.194513,35.304,-404.307429,-404.298148,-404.297204,-404.341819,9
120261,CCCC1C2OC2C1C,1.7548,85.3,-0.2471,0.0837,0.3308,0.204547,36.42,-388.260553,-388.250805,-388.249861,-388.295526,9
120262,CCCC1C2OC2C1O,1.8089,77.97,-0.2495,0.0729,0.3224,0.181565,34.683,-424.189627,-424.180381,-424.179436,-424.224064,9
120263,CCOC1C2CC2C1C,0.9882,86.23,-0.2393,0.0823,0.3216,0.204799,36.356,-388.260311,-388.250538,-388.249594,-388.295394,9
120264,CCOC1C2CC2C1O,1.4818,78.83,-0.2427,0.0736,0.3162,0.18195,34.66,-424.18937,-424.180116,-424.179172,-424.223868,9
120265,CCOC1C2CN2C1C,1.8275,82.47,-0.2283,0.0766,0.3049,0.193201,35.472,-404.298284,-404.28868,-404.287736,-404.333198,9
120266,CCOC1C2NC2C1C,1.9976,83.16,-0.224,0.0778,0.3019,0.193231,35.594,-404.296379,-404.286755,-404.285811,-404.331314,9
120267,CCOC1C2NC2C1O,2.3607,75.67,-0.2278,0.0711,0.2989,0.170488,33.697,-440.227135,-440.218129,-440.217185,-440.261302,9
120268,CCOC1C2OC2C1C,2.5848,79.16,-0.2406,0.0809,0.3215,0.180426,34.827,-424.180485,-424.170961,-424.170017,-424.215376,9
120269,CCOC1C2OC2C1O,2.2053,71.77,-0.2369,0.0764,0.3133,0.157545,33.065,-460.108935,-460.099964,-460.09902,-460.143146,9
120270,COCC1C(C)C2CN12,1.6875,82.13,-0.2295,0.0746,0.3042,0.193632,35.245,-404.287413,-404.277841,-404.276897,-404.322138,9
120271,COCC1C(O)C2CN12,1.9923,75.66,-0.2365,0.062,0.2985,0.169917,34.015,-440.21275,-440.20336,-440.202416,-440.247548,9
120272,COCC1C2CC2C1C,0.7751,86.14,-0.2483,0.085,0.3333,0.205163,36.07,-388.249606,-388.239935,-388.23899,-388.284429,9
120273,COCC1C2CC2C1O,2.0459,78.78,-0.2424,0.0734,0.3158,0.182532,34.214,-424.180577,-424.171532,-424.170587,-424.21444,9
120274,COCC1C2NC2C1C,0.8628,82.93,-0.2251,0.0831,0.3082,0.193745,35.3,-404.290344,-404.280786,-404.279841,-404.325133,9
120275,COCC1C2NC2C1O,1.8591,75.47,-0.2393,0.0741,0.3134,0.170802,33.458,-440.219995,-440.210934,-440.209989,-440.254461,9
120276,COCC1C2OC2C1C,1.0615,78.73,-0.2474,0.0836,0.331,0.180944,34.553,-424.174972,-424.165543,-424.164599,-424.209549,9
120277,COCC1C2OC2C1O,0.9004,71.64,-0.254,0.0722,0.3262,0.157808,32.849,-460.101958,-460.092912,-460.091967,-460.136523,9
120278,OCCC1C(O)C2CN12,1.1967,74.71,-0.2316,0.0624,0.294,0.170379,34.441,-440.222142,-440.212789,-440.211844,-440.256875,9
120279,OCCC1C2CC2C1O,1.0279,77.91,-0.2529,0.0658,0.3187,0.182178,35.338,-424.185583,-424.176158,-424.175213,-424.220044,9
120280,OCCC1C2NC2C1O,3.4136,74.31,-0.2394,0.0692,0.3086,0.171294,33.972,-440.228085,-440.219078,-440.218134,-440.262239,9
120281,OCCC1C2OC2C1O,2.0004,70.48,-0.2521,0.0662,0.3183,0.158321,33.363,-460.109992,-460.101014,-460.10007,-460.144193,9
120282,CCCC1C2CC=CC12,0.1793,90.32,-0.2224,0.0231,0.2454,0.206928,34.608,-351.160315,-351.151361,-351.150416,-351.194457,9
120283,CCCC1C2OC=NC12,1.5522,77.99,-0.2396,0.0154,0.255,0.171875,31.767,-403.147685,-403.139169,-403.138225,-403.181804,9
120284,CCOC1C2CC=CC12,0.8016,83.75,-0.2167,0.025,0.2417,0.182798,33.012,-387.080247,-387.071564,-387.07062,-387.114107,9
120285,CCOC1C2OC=NC12,1.3274,71.61,-0.2359,0.0163,0.2523,0.147825,30.126,-439.064803,-439.056631,-439.055687,-439.098278,9
120286,COCC1C2C=CCN12,2.037,80.52,-0.2164,0.0103,0.2267,0.171238,31.977,-403.107135,-403.098548,-403.097604,-403.141105,9
120287,COCC1C2CC=CC12,0.9993,84.02,-0.2259,0.0217,0.2475,0.183089,32.829,-387.072439,-387.063692,-387.062748,-387.106645,9
120288,COCC1C2OC=NC12,0.8125,71.74,-0.2427,0.0123,0.255,0.14805,29.974,-439.05891,-439.050611,-439.049666,-439.093018,9
120289,OCCC1C2C=CCN12,1.8704,79.73,-0.2132,0.0117,0.2249,0.171664,32.464,-403.116448,-403.10783,-403.106886,-403.150479,9
120290,OCCC1C2CC=CC12,1.2758,83.12,-0.224,0.0218,0.2457,0.183485,33.349,-387.080499,-387.071742,-387.070798,-387.11457,9
120291,OCCC1C2OC=NC12,2.6945,70.75,-0.2424,0.0136,0.256,0.148492,30.474,-439.067497,-439.059207,-439.058263,-439.10138,9
120292,OCCN1C2CC=CC12,2.0509,79.6,-0.2275,0.005,0.2324,0.171849,32.249,-403.117058,-403.108647,-403.107703,-403.15112,9
120293,CC12CCC1C2CCO,1.3942,86.49,-0.2412,0.081,0.3222,0.205164,36.956,-388.261535,-388.251669,-388.250725,-388.296606,9
120294,CC12CCC1N2CCO,2.8982,83.27,-0.2425,0.0827,0.3253,0.193811,35.556,-404.304293,-404.294965,-404.294021,-404.338718,9
120295,CC12CCN1C2CCO,0.3149,82.57,-0.2222,0.0773,0.2995,0.193584,36.142,-404.301367,-404.291674,-404.29073,-404.336122,9
120296,CC12COC1C2CCO,2.0244,79.02,-0.2334,0.0691,0.3025,0.181392,35.279,-424.177393,-424.167809,-424.166865,-424.212329,9
120297,CC12OCC1C2CCO,2.7881,79.24,-0.2292,0.0783,0.3075,0.181186,35.376,-424.180721,-424.17113,-424.170186,-424.215507,9
120298,CCCC1C2CCC12C,0.2494,93.8,-0.2381,0.0874,0.3254,0.228612,38.213,-352.341253,-352.331193,-352.330248,-352.376399,9
120299,CCCC1C2CCC12O,1.2227,86.06,-0.2414,0.0818,0.3232,0.204935,37.125,-388.264285,-388.25447,-388.253526,-388.299272,9
120300,CCCC1C2COC12C,1.5535,86.51,-0.2267,0.0811,0.3078,0.204605,36.655,-388.260775,-388.250963,-388.250018,-388.295737,9
120301,CCCC1C2OCC12C,1.7335,86.64,-0.2278,0.0766,0.3044,0.204632,36.617,-388.256709,-388.246848,-388.245904,-388.291854,9
120302,CCCC1C2OCC12O,1.1194,79.23,-0.2245,0.0627,0.2872,0.181038,35.375,-424.178252,-424.168779,-424.167835,-424.21298,9
120303,CCOC1C2CCC12C,0.9146,87.17,-0.234,0.0882,0.3222,0.204508,36.676,-388.263069,-388.253219,-388.252274,-388.298053,9
120304,CCOC1C2CCC12O,1.2116,79.47,-0.2357,0.0825,0.3182,0.180825,35.584,-424.185813,-424.176217,-424.175273,-424.220549,9
120305,CCOC1C2COC12C,1.4575,79.62,-0.2213,0.0747,0.2961,0.180447,35.1,-424.179507,-424.169901,-424.168957,-424.214462,9
120306,CCOC1C2NCC12O,0.8783,75.73,-0.2097,0.074,0.2837,0.169408,34.927,-440.213326,-440.203824,-440.20288,-440.248262,9
120307,CCOC1C2OCC12C,1.466,79.87,-0.2224,0.0705,0.2928,0.180491,35.05,-424.175295,-424.165688,-424.164743,-424.210176,9
120308,CCOC1C2OCC12O,1.73,72.3,-0.225,0.0664,0.2915,0.156745,33.963,-460.096262,-460.086921,-460.085977,-460.130941,9
120309,COCC1C2CCC12C,0.7181,87.2,-0.2417,0.0855,0.3272,0.204967,36.34,-388.253607,-388.243827,-388.242883,-388.28864,9
120310,COCC1C2CCC12O,1.6807,79.57,-0.2444,0.08,0.3244,0.181278,35.228,-424.177365,-424.16783,-424.166886,-424.212303,9
120311,COCC1C2COC12C,1.5116,80.16,-0.2309,0.0825,0.3134,0.180783,34.884,-424.172878,-424.163294,-424.16235,-424.207808,9
120312,COCC1C2OCC12C,1.9258,80.2,-0.2316,0.0761,0.3078,0.18078,34.84,-424.16835,-424.158725,-424.15778,-424.203388,9
120313,COCC1C2OCC12O,1.3879,72.82,-0.2283,0.0608,0.2891,0.157191,33.593,-460.08963,-460.080405,-460.079461,-460.124212,9
120314,COCC1N2CCC12C,1.8976,83.39,-0.224,0.079,0.303,0.193133,35.65,-404.291679,-404.281954,-404.28101,-404.326854,9
120315,OCCC1C2CCC12O,1.1376,78.84,-0.2451,0.0783,0.3235,0.181495,35.855,-424.18458,-424.174972,-424.174028,-424.219449,9
120316,OCCC1C2OCC12O,1.828,71.95,-0.2266,0.0605,0.2871,0.157582,34.113,-460.098114,-460.088846,-460.087901,-460.13272,9
120317,CCCC1C2CCCC12,0.1469,92.19,-0.2551,0.0788,0.3338,0.230938,36.185,-352.365473,-352.355962,-352.355018,-352.400491,9
120318,CCCC1C2CCOC12,1.3806,85.5,-0.2319,0.086,0.3179,0.206675,34.618,-388.284006,-388.274745,-388.273801,-388.318992,9
120319,CCCC1C2COCC12,1.4903,85.43,-0.2429,0.0804,0.3233,0.207103,34.415,-388.288234,-388.279116,-388.278172,-388.322631,9
120320,CCCC1C2OCOC12,1.0881,78.25,-0.2455,0.0866,0.3322,0.182667,32.954,-424.204495,-424.195575,-424.194631,-424.239118,9
120321,CCCN1C2COCC12,0.6755,82.53,-0.2204,0.0843,0.3047,0.195065,33.607,-404.323252,-404.314266,-404.313322,-404.357535,9
120322,CCOC1C2CCCC12,0.9247,85.65,-0.2327,0.0782,0.3109,0.207046,34.456,-388.287861,-388.278773,-388.277828,-388.32217,9
120323,CCOC1C2CCOC12,2.3477,78.48,-0.2246,0.0734,0.298,0.182819,32.968,-424.201344,-424.192451,-424.191506,-424.235601,9
120324,CCOC1C2COCC12,2.0957,78.98,-0.2307,0.0761,0.3068,0.182722,32.887,-424.20518,-424.196241,-424.195296,-424.239547,9
120325,CCOC1C2OCOC12,1.6547,71.42,-0.2222,0.0732,0.2954,0.158553,31.463,-460.11841,-460.109703,-460.108758,-460.152627,9
120326,COCC1C2CCCC12,1.0236,85.89,-0.2464,0.081,0.3274,0.207034,34.328,-388.277193,-388.267988,-388.267044,-388.313157,9
120327,COCC1C2CCCN12,2.3205,82.33,-0.2215,0.0734,0.2949,0.19523,33.544,-404.313807,-404.304745,-404.303801,-404.348736,9
120328,COCC1C2CCOC12,1.9915,79.1,-0.2361,0.0838,0.3199,0.182907,32.806,-424.195224,-424.186243,-424.185298,-424.229871,9
120329,COCC1C2COCC12,1.109,78.99,-0.2393,0.082,0.3214,0.183356,32.616,-424.200695,-424.191802,-424.190858,-424.235159,9
120330,COCC1C2OCOC12,0.7327,71.93,-0.2461,0.0884,0.3345,0.158855,31.179,-460.115661,-460.106976,-460.106032,-460.150077,9
120331,OCCC1C2CCCC12,1.3342,84.95,-0.258,0.0776,0.3357,0.207589,34.887,-388.28577,-388.276494,-388.27555,-388.320572,9
120332,OCCC1C2CCCN12,1.8551,81.41,-0.218,0.0757,0.2936,0.19567,34.085,-404.322862,-404.313637,-404.312693,-404.357984,9
120333,OCCC1C2CCOC12,1.269,78.17,-0.2333,0.081,0.3143,0.183267,33.354,-424.204182,-424.195101,-424.194157,-424.239217,9
120334,OCCC1C2COCC12,2.5251,78.23,-0.2441,0.0766,0.3207,0.183729,33.12,-424.208068,-424.199188,-424.198243,-424.242223,9
120335,OCCC1C2OCOC12,2.0882,70.99,-0.248,0.0791,0.3271,0.159361,31.658,-460.124427,-460.115758,-460.114814,-460.158648,9
120336,OCCN1C2CCCC12,3.1996,82.41,-0.2304,0.0755,0.3059,0.196247,33.369,-404.327598,-404.318878,-404.317934,-404.361847,9
120337,OCCN1C2COCC12,2.5845,75.41,-0.2354,0.082,0.3174,0.172356,31.655,-440.247516,-440.239144,-440.2382,-440.281131,9
120338,CCCC1C=CC2CC12,0.2241,91.13,-0.2241,0.0219,0.246,0.206889,34.759,-351.158871,-351.149904,-351.14896,-351.192887,9
120339,CCCC1C=CC2NC12,1.4417,87.63,-0.2293,0.0144,0.2437,0.195558,33.905,-367.197867,-367.189047,-367.188103,-367.231792,9
120340,CCCC1C=CC2OC12,1.7587,83.44,-0.2438,0.0004,0.2442,0.182794,33.156,-387.081708,-387.072979,-387.072035,-387.115604,9
120341,CCOC1C=CC2CC12,0.7789,84.8,-0.2294,0.0124,0.2418,0.182723,33.233,-387.077696,-387.068911,-387.067967,-387.111855,9
120342,CCOC1C=CC2NC12,1.888,81.36,-0.2281,0.0059,0.234,0.171201,32.448,-403.112561,-403.103897,-403.102953,-403.146652,9
120343,CCOC1C=CC2OC12,2.6382,77.18,-0.2465,-0.0081,0.2385,0.158433,31.702,-422.995331,-422.986756,-422.985812,-423.029396,9
120344,COCC1C=CC2CC12,1.0599,84.51,-0.2257,0.0223,0.248,0.183186,32.921,-387.073275,-387.064578,-387.063633,-387.107072,9
120345,COCC1C=CC2CN12,1.5076,80.98,-0.2195,0.0124,0.2319,0.171329,32.063,-403.109132,-403.100556,-403.099612,-403.142866,9
120346,COCC1C=CC2NC12,1.4901,80.95,-0.2312,0.0147,0.2459,0.171795,32.104,-403.112331,-403.103759,-403.102815,-403.146082,9
120347,COCC1C=CC2OC12,0.9824,76.78,-0.2453,0.0006,0.2459,0.15904,31.35,-422.995915,-422.987439,-422.986494,-423.029625,9
120348,OCCC1C=CC2CC12,1.2367,83.8,-0.2264,0.0195,0.2459,0.18345,33.495,-387.078684,-387.069915,-387.068971,-387.112603,9
120349,OCCC1C=CC2CN12,0.5103,80.02,-0.2197,0.0115,0.2312,0.171641,32.586,-403.117226,-403.108643,-403.107699,-403.150906,9
120350,OCCC1C=CC2NC12,1.9617,80.31,-0.2314,0.012,0.2434,0.172044,32.668,-403.11754,-403.108894,-403.10795,-403.151436,9
120351,OCCC1C=CC2OC12,2.9244,76.14,-0.2462,-0.0021,0.2442,0.159253,31.923,-423.001192,-422.992633,-422.991689,-423.035067,9
120352,CCCC1C=CCC1=O,2.4805,84.96,-0.238,-0.0156,0.2224,0.181814,34.47,-387.130828,-387.121432,-387.120487,-387.166073,9
120353,CCCC1C=CNC1=O,3.0913,81.34,-0.2152,-0.0011,0.2141,0.171147,34.025,-403.20307,-403.193828,-403.192884,-403.237772,9
120354,CCCC1N=CNC1=N,3.2911,82.61,-0.2309,-0.0036,0.2273,0.171961,33.811,-399.36241,-399.353172,-399.352227,-399.397083,9
120355,CCCC1N=CNC1=O,2.3757,77.35,-0.2453,-0.016,0.2292,0.160008,32.604,-419.266195,-419.257217,-419.256273,-419.300656,9
120356,CCCC1N=COC1=O,1.892,72.87,-0.2725,-0.0276,0.2448,0.147625,31.259,-439.14197,-439.133258,-439.132313,-439.176277,9
120357,CCCN1C=CCC1=O,3.0958,82.3,-0.2071,0.001,0.2081,0.170926,33.657,-403.203326,-403.194095,-403.19315,-403.238394,9
120358,CCCN1C=NCC1=N,1.1689,82.52,-0.2194,-0.0029,0.2165,0.172296,33.154,-399.362253,-399.353111,-399.352167,-399.397165,9
120359,CCCN1C=NCC1=O,2.7946,77.65,-0.2423,-0.0144,0.2279,0.159861,32.258,-419.264282,-419.255225,-419.254281,-419.299634,9
120360,CCOC1C=CCC1=O,3.1319,78.82,-0.2379,-0.0238,0.2141,0.157565,32.98,-423.043195,-423.033978,-423.033034,-423.078571,9
120361,CCOC1C=CNC1=O,3.6146,75.21,-0.2226,-0.0163,0.2062,0.14678,32.585,-439.113521,-439.104443,-439.103499,-439.148362,9
120362,COCC1C=CCC1=O,1.9386,78.28,-0.243,-0.0199,0.2232,0.158043,32.683,-423.044102,-423.034961,-423.034017,-423.079048,9
120363,COCC1C=CNC1=O,2.699,74.71,-0.2172,-0.0028,0.2144,0.147362,32.231,-439.116197,-439.107203,-439.106259,-439.15071,9
120364,COCC1N=CNC1=N,4.4933,75.25,-0.2324,-0.011,0.2215,0.148306,32.068,-435.270098,-435.261152,-435.260208,-435.304795,9
120365,COCC1N=CNC1=O,3.2721,70.11,-0.2482,-0.0237,0.2245,0.136372,30.858,-455.174659,-455.165986,-455.165042,-455.208921,9
120366,COCC1N=COC1=O,2.3297,66.12,-0.2655,-0.0293,0.2362,0.123646,29.554,-475.050717,-475.042195,-475.04125,-475.085048,9
120367,OCCC1C=CCC1=O,3.5146,77.65,-0.2407,-0.0173,0.2234,0.158311,33.224,-423.050202,-423.041001,-423.040057,-423.085331,9
120368,OCCC1C=CNC1=O,3.9538,74.05,-0.2175,-0.0031,0.2144,0.147647,32.78,-439.122365,-439.113317,-439.112373,-439.156937,9
120369,OCCC1N=CNC1=N,4.8714,75.1,-0.2348,-0.0081,0.2267,0.148636,32.542,-435.282394,-435.273389,-435.272445,-435.316907,9
120370,OCCC1N=CNC1=O,3.9223,69.95,-0.2474,-0.0206,0.2268,0.136671,31.329,-455.186043,-455.177305,-455.176361,-455.220322,9
120371,OCCC1N=COC1=O,2.4305,65.59,-0.2689,-0.0322,0.2367,0.124257,29.989,-475.061422,-475.052947,-475.052003,-475.09555,9
120372,C1C=CN(C1=O)CCO,2.9906,75.02,-0.2045,0.0047,0.2092,0.147704,32.223,-439.125187,-439.116355,-439.115411,-439.159479,9
120373,OCCN1C=NCC1=N,2.061,75.29,-0.2171,0.0018,0.2189,0.148958,31.772,-435.284117,-435.275307,-435.274363,-435.318692,9
120374,C1C(=O)N(C=N1)CCO,3.2846,70.45,-0.2402,-0.01,0.2302,0.136684,30.812,-455.186391,-455.177786,-455.176842,-455.22053,9
120375,CC1CC=CC1CCO,1.2118,87.23,-0.2365,0.025,0.2616,0.20601,36.674,-388.29973,-388.289947,-388.289003,-388.334698,9
120376,CC1OC=NC1CCO,1.9621,75.34,-0.2465,0.02,0.2666,0.171045,34.002,-440.297848,-440.288363,-440.287418,-440.333773,9
120377,CCCC1C=CCC1C,0.1152,94.44,-0.2339,0.0271,0.261,0.229468,37.916,-352.379696,-352.369714,-352.36877,-352.414808,9
120378,CCCC1C=CCC1O,1.3933,87.7,-0.2442,0.0188,0.263,0.20575,36.651,-388.30708,-388.297371,-388.296427,-388.342007,9
120379,CCCC1N=COC1C,1.6133,82.87,-0.2432,0.0248,0.268,0.194345,35.269,-404.377423,-404.367706,-404.366762,-404.413504,9
120380,CCOC1C=CCC1C,0.78,88.29,-0.2416,0.0168,0.2584,0.205095,36.494,-388.302364,-388.29246,-388.291516,-388.337864,9
120381,CCOC1C=CCC1O,1.7721,80.99,-0.2482,0.0151,0.2633,0.182136,34.761,-424.230233,-424.220886,-424.219941,-424.265028,9
120382,COCC1C=CCC1C,1.0602,87.8,-0.2344,0.0288,0.2632,0.205586,36.172,-388.293676,-388.283902,-388.282958,-388.328718,9
120383,COCC1C=CCC1O,0.7008,81.12,-0.2448,0.0189,0.2638,0.18208,34.801,-424.221382,-424.211954,-424.21101,-424.256057,9
120384,COCC1N=COC1C,1.1652,75.46,-0.239,0.0222,0.2612,0.170968,33.393,-440.288594,-440.279287,-440.278343,-440.323631,9
120385,OCCC1C=CCC1O,2.6207,80.4,-0.2466,0.0167,0.2633,0.182298,35.382,-424.226859,-424.217363,-424.216418,-424.261629,9
120386,CC1C(CCO)CC1=O,3.4601,79.46,-0.2369,-0.0159,0.221,0.180298,36.516,-424.233038,-424.222887,-424.221943,-424.268873,9
120387,CC1C(CCO)NC1=O,4.0045,76.64,-0.2432,0.0365,0.2797,0.16974,35.814,-440.305709,-440.29564,-440.294696,-440.341421,9
120388,CC1C(CCO)OC1=N,1.3486,76.93,-0.261,0.0269,0.2879,0.169916,35.281,-440.285375,-440.275537,-440.274593,-440.320831,9
120389,CC1C(CCO)OC1=O,2.9413,71.88,-0.2715,0.0092,0.2807,0.157953,34.242,-460.190008,-460.180338,-460.179394,-460.22533,9
120390,CC1N(CCO)CC1=O,3.7265,77.44,-0.2254,-0.0158,0.2097,0.168342,35.612,-440.271935,-440.26199,-440.261046,-440.307291,9
120391,CCCC1CC(=O)C1C,2.852,86.6,-0.2353,-0.0141,0.2212,0.203867,37.734,-388.313174,-388.30285,-388.301906,-388.349063,9
120392,CCCC1CC(=O)C1O,2.2453,79.27,-0.2492,-0.0263,0.2229,0.180355,36.456,-424.236681,-424.226581,-424.225637,-424.272307,9
120393,CCCC1CC(=O)N1C,3.8789,84.78,-0.238,0.0398,0.2778,0.193248,36.544,-404.384482,-404.374234,-404.373289,-404.420341,9
120394,CCCC1NC(=O)C1C,3.826,83.84,-0.241,0.0386,0.2795,0.193206,37.078,-404.386324,-404.376043,-404.375099,-404.422197,9
120395,CCCC1NC(=O)C1O,2.8411,76.6,-0.2489,0.0216,0.2706,0.169542,35.837,-440.308212,-440.298118,-440.297174,-440.344042,9
120396,CCCC1OC(=N)C1C,2.7694,84.45,-0.2571,0.0315,0.2886,0.193244,36.556,-404.365658,-404.355568,-404.354624,-404.401329,9
120397,CCCC1OC(=N)C1N,1.6372,80.89,-0.2463,0.0222,0.2685,0.18255,36.101,-420.409147,-420.399168,-420.398224,-420.444732,9
120398,CCCC1OC(=N)C1O,1.4563,77.28,-0.2686,0.0141,0.2828,0.169498,35.387,-440.287758,-440.277802,-440.276858,-440.323488,9
120399,CCCC1OC(=O)C1C,4.1232,79.34,-0.2672,0.0139,0.2812,0.181273,35.516,-424.270383,-424.260458,-424.259513,-424.305942,9
120400,CCCC1OC(=O)C1N,3.1091,75.84,-0.2447,0.0049,0.2497,0.170506,35.119,-440.313162,-440.303338,-440.302394,-440.348641,9
120401,CCCC1OC(=O)C1O,2.8467,72.38,-0.2652,-0.0022,0.263,0.157445,34.38,-460.19026,-460.180455,-460.179511,-460.225885,9
120402,CCCN1CC(=O)C1C,2.6523,84.73,-0.2281,-0.0206,0.2075,0.19164,36.947,-404.351003,-404.340723,-404.339779,-404.386859,9
120403,CCOC1CC(=O)C1C,3.2811,80.5,-0.2373,-0.016,0.2213,0.179508,36.312,-424.234438,-424.224264,-424.22332,-424.270469,9
120404,CCOC1CC(=O)C1O,4.2006,73.12,-0.2318,-0.024,0.2078,0.156533,34.721,-460.156573,-460.146938,-460.145994,-460.191782,9
120405,CN1C(CCO)CC1=O,4.2081,77.59,-0.2407,0.0377,0.2784,0.169708,35.307,-440.304008,-440.293942,-440.292998,-440.339786,9
120406,COCC1CC(=O)C1C,2.7404,80.17,-0.2371,-0.0156,0.2215,0.180057,35.962,-424.226428,-424.216342,-424.215398,-424.262165,9
120407,COCC1CC(=O)C1O,1.5586,72.81,-0.2514,-0.0292,0.2222,0.156578,34.64,-460.149771,-460.139937,-460.138993,-460.18523,9
120408,COCC1CC(=O)N1C,4.0852,78.38,-0.2381,0.0402,0.2783,0.16938,34.812,-440.298977,-440.288889,-440.287945,-440.334879,9
120409,COCC1NC(=N)C1O,2.5354,74.54,-0.2395,0.0251,0.2646,0.1583,34.678,-456.31674,-456.307006,-456.306062,-456.352051,9
120410,COCC1NC(=O)C1C,3.9742,77.23,-0.2438,0.0378,0.2816,0.169455,35.272,-440.299148,-440.289113,-440.288169,-440.334994,9
120411,COCC1NC(=O)C1O,2.6567,69.86,-0.2512,0.0181,0.2693,0.145995,33.887,-476.221238,-476.2115,-476.210556,-476.256747,9
120412,COCC1OC(=N)C1C,3.096,77.88,-0.2586,0.0289,0.2874,0.169373,34.764,-440.27543,-440.265606,-440.264661,-440.310915,9
120413,COCC1OC(=N)C1N,2.0891,74.35,-0.2504,0.0187,0.2691,0.158588,34.373,-456.319099,-456.309302,-456.308358,-456.354684,9
120414,COCC1OC(=N)C1O,1.5041,70.68,-0.2625,0.0112,0.2737,0.145663,33.581,-476.197649,-476.187972,-476.187028,-476.233181,9
120415,COCC1OC(=O)C1C,4.5755,72.81,-0.2683,0.0112,0.2795,0.157371,33.737,-460.179888,-460.170216,-460.169272,-460.215281,9
120416,COCC1OC(=O)C1N,3.6976,69.32,-0.2497,0.0014,0.2511,0.146566,33.376,-476.222755,-476.213134,-476.212189,-476.258178,9
120417,COCC1OC(=O)C1O,3.2462,65.8,-0.2655,-0.0055,0.26,0.133577,32.593,-496.099897,-496.09035,-496.089406,-496.135371,9
120418,NC1C(CCO)OC1=N,0.6101,73.42,-0.2505,0.0175,0.2679,0.159116,34.879,-456.328848,-456.319076,-456.318132,-456.364318,9
120419,NC1C(CCO)OC1=O,2.1879,68.42,-0.2494,0.0001,0.2495,0.14709,33.891,-476.232767,-476.223161,-476.222216,-476.268102,9
120420,OCCC1CC(=O)C1O,3.3814,72.22,-0.2498,-0.0277,0.2221,0.156865,35.211,-460.156292,-460.146378,-460.145433,-460.191831,9
120421,OCCC1NC(=O)C1O,3.5632,69.44,-0.2519,0.0191,0.271,0.146011,34.599,-476.227292,-476.217383,-476.216439,-476.263009,9
120422,OCCC1OC(=N)C1O,0.2561,69.83,-0.2668,0.0096,0.2764,0.146189,34.082,-476.20732,-476.197648,-476.196704,-476.242771,9
120423,OCCC1OC(=O)C1O,2.0226,64.98,-0.2691,-0.0068,0.2623,0.134108,33.096,-496.109795,-496.100252,-496.099307,-496.145192,9
120424,CCCC1CC(=O)C=C1,3.7846,86.44,-0.2345,-0.0429,0.1916,0.182489,34.198,-387.137146,-387.127841,-387.126897,-387.172284,9
120425,CCCC1NC(=O)C=C1,4.387,82.78,-0.2408,-0.0257,0.2151,0.171482,33.764,-403.206121,-403.196975,-403.196031,-403.240666,9
120426,CCCC1OC(=O)C=C1,4.6433,78.86,-0.267,-0.0427,0.2243,0.159213,32.225,-423.086269,-423.077478,-423.076533,-423.120501,9
120427,CCOC1CC(=O)C=C1,3.9827,80.21,-0.2392,-0.0491,0.1901,0.158271,32.725,-423.055248,-423.046174,-423.04523,-423.090222,9
120428,CCOC1OC(=N)C=C1,3.0202,77.87,-0.257,-0.0369,0.2201,0.147416,31.604,-439.107455,-439.098769,-439.097824,-439.141732,9
120429,CCOC1OC(=O)C=C1,4.0459,71.93,-0.2713,-0.0518,0.2195,0.135249,30.642,-459.008047,-458.999512,-458.998567,-459.042228,9
120430,C[NH2+]C[C-]1OC(=O)C=C1,2.9609,82.11,-0.233,-0.0746,0.1584,0.144738,35.335,-439.115341,-439.104766,-439.103822,-439.153976,9
120431,COCC1CC(=O)C=C1,3.7051,79.78,-0.2367,-0.0432,0.1935,0.158729,32.397,-423.051804,-423.042773,-423.041828,-423.086639,9
120432,COCC1NC(=O)C=C1,4.7993,75.87,-0.2411,-0.0281,0.213,0.147758,31.908,-439.119908,-439.111047,-439.110103,-439.15432,9
120433,COCC1OC(=N)C=C1,2.2241,77.15,-0.243,-0.0348,0.2082,0.147633,31.476,-439.094237,-439.085546,-439.084601,-439.128496,9
120434,[NH3+]CC[C-]1OC(=O)C=C1,5.0277,82.18,-0.1663,-0.0032,0.1631,0.146669,34.706,-439.098073,-439.08852,-439.087576,-439.133099,9
120435,OCCC1CC(=O)C=C1,4.4017,79.08,-0.2364,-0.045,0.1913,0.159011,32.944,-423.056473,-423.047366,-423.046422,-423.091506,9
120436,OCCC1NC(=O)C=C1,4.0547,75.38,-0.2432,-0.0279,0.2153,0.147939,32.532,-439.125272,-439.116311,-439.115367,-439.159729,9
120437,OCCC1OC(=N)C=C1,3.7438,77.38,-0.2462,-0.0356,0.2105,0.147973,31.981,-439.10049,-439.091762,-439.090818,-439.134673,9
120438,CC1(CC(C1)CCO)C,1.3823,89.79,-0.2612,0.0809,0.3421,0.227282,40.279,-389.487924,-389.477166,-389.476222,-389.523852,9
120439,CC1(C)CC(CCO)O1,0.9918,82.62,-0.2413,0.0802,0.3215,0.203255,38.829,-425.420752,-425.410176,-425.409232,-425.456771,9
120440,CC1(O)CC(CCO)C1,0.1419,82.32,-0.2521,0.0736,0.3256,0.203606,39.159,-425.414564,-425.404062,-425.403117,-425.450328,9
120441,CC1(CN(C1)CCO)O,2.6407,79.83,-0.2178,0.0676,0.2854,0.192227,37.947,-441.452883,-441.442657,-441.441712,-441.488621,9
120442,CCCC1CC(C1)(C)C,0.0908,97.14,-0.2741,0.0823,0.3565,0.250654,41.554,-353.568001,-353.557033,-353.556089,-353.604089,9
120443,CCCC1CC(C)(C)O1,1.4151,90.0,-0.2381,0.0837,0.3218,0.226649,40.086,-389.500893,-389.490102,-389.489157,-389.537122,9
120444,CCCC1CC(C)(O)C1,1.3554,90.07,-0.2507,0.0746,0.3253,0.227044,40.43,-389.496691,-389.485986,-389.485042,-389.532538,9
120445,CCOC1CC(C1)(C)C,0.9378,90.76,-0.2411,0.0828,0.3238,0.22663,40.03,-389.489384,-389.478674,-389.47773,-389.525299,9
120446,CCOC1CC(C)(O)C1,1.5604,83.67,-0.2435,0.0733,0.3168,0.203006,38.881,-425.417421,-425.406998,-425.406053,-425.453022,9
120447,CC1(CC(C1)COC)C,0.8933,90.74,-0.2499,0.0818,0.3316,0.226805,39.784,-389.481288,-389.470533,-389.469589,-389.517406,9
120448,COCC1CC(C)(C)O1,1.1776,83.18,-0.2424,0.0792,0.3216,0.202793,38.356,-425.411937,-425.40131,-425.400365,-425.44829,9
120449,COCC1CC(C)(O)C1,1.5479,83.7,-0.2502,0.0739,0.324,0.203282,38.621,-425.409914,-425.399447,-425.398503,-425.445694,9
120450,CC1CC(CCO)C1=O,1.981,79.84,-0.2359,-0.0179,0.218,0.180497,36.473,-424.236478,-424.226235,-424.225291,-424.272477,9
120451,CC1CN(CCO)C1=O,3.3568,76.46,-0.2415,0.0261,0.2676,0.17062,34.578,-440.307716,-440.298041,-440.297096,-440.343447,9
120452,CC1NC(CCO)C1=O,2.8032,76.9,-0.2416,-0.0262,0.2154,0.169151,35.744,-440.276853,-440.266812,-440.265868,-440.312735,9
120453,CC1OC(CCO)C1=O,2.2665,73.25,-0.2524,-0.0306,0.2219,0.156351,34.889,-460.158571,-460.148586,-460.147642,-460.194515,9
120454,CCCC1CC(C)C1=O,2.4892,87.2,-0.2327,-0.015,0.2177,0.20392,37.718,-388.316385,-388.305936,-388.304992,-388.352567,9
120455,CCCC1CC(O)C1=O,2.1953,79.85,-0.2465,-0.0263,0.2202,0.180444,36.471,-424.237874,-424.227686,-424.226742,-424.273672,9
120456,CCCC1CN(C)C1=O,3.3411,85.34,-0.2403,0.0378,0.2781,0.193447,36.392,-404.383842,-404.373502,-404.372558,-404.419894,9
120457,CCCC1NC(C)C1=O,2.5594,84.35,-0.2391,-0.0216,0.2174,0.192428,37.057,-404.356899,-404.346579,-404.345635,-404.393077,9
120458,CCCC1OC(C)C1=O,1.1635,80.54,-0.249,-0.0286,0.2205,0.179853,36.125,-424.239022,-424.228843,-424.227899,-424.275091,9
120459,CCCN1CC(C)C1=O,3.5389,85.24,-0.2372,0.0395,0.2767,0.193426,36.436,-404.385591,-404.375284,-404.37434,-404.421959,9
120460,CCCN1CC(O)C1=O,2.6638,77.91,-0.2418,0.0251,0.267,0.169765,35.245,-440.305523,-440.295392,-440.294447,-440.341947,9
120461,CCOC1CC(C)C1=O,2.0793,80.91,-0.2224,-0.0222,0.2002,0.179804,36.232,-424.232747,-424.222518,-424.221574,-424.268822,9
120462,CCOC1CC(O)C1=O,2.1011,73.61,-0.2348,-0.0337,0.2011,0.156314,34.961,-460.153391,-460.143459,-460.142515,-460.18903,9
120463,CCOC1CN(C)C1=O,2.6377,79.02,-0.2294,0.0275,0.2569,0.169363,34.878,-440.299512,-440.289407,-440.288462,-440.335512,9
120464,CN1CC(CCO)C1=O,3.8165,77.78,-0.245,0.0331,0.2781,0.170162,35.124,-440.304084,-440.293992,-440.293048,-440.339919,9
120465,COCC1CC(C)C1=O,1.889,80.85,-0.2382,-0.0179,0.2203,0.180085,35.921,-424.228145,-424.217911,-424.216967,-424.26441,9
120466,COCC1CC(O)C1=O,1.9743,73.52,-0.2511,-0.029,0.2222,0.156472,34.753,-460.149391,-460.139341,-460.138397,-460.18544,9
120467,COCC1CN(C)C1=O,2.8045,78.56,-0.2417,0.0351,0.2768,0.169688,34.629,-440.293945,-440.283794,-440.28285,-440.330272,9
120468,COCC1NC(C)C1=O,1.7175,77.87,-0.2414,-0.0256,0.2159,0.168647,35.26,-440.268338,-440.258293,-440.257348,-440.304256,9
120469,COCC1OC(C)C1=O,1.0661,74.08,-0.2561,-0.0341,0.222,0.155926,34.362,-460.14853,-460.138609,-460.137665,-460.184407,9
120470,OCCC1CC(O)C1=O,1.3172,72.36,-0.252,-0.0312,0.2207,0.157146,35.187,-460.158045,-460.148107,-460.147163,-460.19363,9
120471,OCCN1CC(O)C1=N,0.7439,75.03,-0.2127,0.0357,0.2484,0.15819,35.099,-456.319486,-456.30941,-456.308465,-456.356332,9
120472,OCCN1CC(O)C1=O,2.6253,70.51,-0.2393,0.0263,0.2656,0.146488,33.848,-476.226606,-476.216855,-476.21591,-476.262406,9
120473,CC1C(O)CC1CCO,2.6031,82.18,-0.2521,0.0725,0.3245,0.204305,38.752,-425.409386,-425.398811,-425.397866,-425.445241,9
120474,CC1C(O)CN1CCO,2.7412,79.12,-0.222,0.0616,0.2836,0.193346,37.1,-441.450426,-441.44043,-441.439486,-441.485514,9
120475,CC1CC(CCO)C1C,1.35,89.36,-0.2607,0.0795,0.3402,0.227954,39.877,-389.483791,-389.473064,-389.47212,-389.519666,9
120476,CC1CC(CCO)C1O,2.2845,81.56,-0.2506,0.0654,0.316,0.2045,38.607,-425.409669,-425.399161,-425.398216,-425.445454,9
120477,CC1OC(CCO)C1C,1.0244,82.33,-0.2405,0.0823,0.3228,0.203942,38.329,-425.413032,-425.402387,-425.401443,-425.4497,9
120478,CC1OC(CCO)C1O,1.0381,75.09,-0.2508,0.0548,0.3056,0.180432,37.055,-461.339097,-461.328716,-461.327772,-461.375479,9
120479,CCCC1CC(C)C1C,0.1395,96.64,-0.2729,0.0805,0.3534,0.251377,41.137,-353.563679,-353.552753,-353.551809,-353.599669,9
120480,CCCC1CC(C)C1O,1.4159,88.72,-0.2482,0.0644,0.3126,0.227894,39.9,-389.489542,-389.478807,-389.477863,-389.525493,9
120481,CCCC1CC(O)C1C,1.3217,89.43,-0.2503,0.0742,0.3244,0.227734,40.013,-389.489405,-389.478627,-389.477683,-389.525389,9
120482,CCCC1CC(O)C1O,1.1311,82.25,-0.2466,0.057,0.3036,0.204638,38.288,-425.418473,-425.408094,-425.40715,-425.454294,9
120483,CCCC1OC(C)C1C,1.5352,89.65,-0.2374,0.0829,0.3203,0.227371,39.58,-389.493018,-389.482179,-389.481235,-389.529753,9
120484,CCCC1OC(C)C1O,0.3434,82.41,-0.2476,0.0547,0.3023,0.203782,38.347,-425.41918,-425.408543,-425.407599,-425.456023,9
120485,CCOC1CC(C)C1C,0.9086,90.25,-0.2405,0.0808,0.3213,0.227255,39.618,-389.486727,-389.47597,-389.475026,-389.522828,9
120486,CCOC1CC(C)C1O,2.4726,82.39,-0.242,0.0745,0.3165,0.20422,37.985,-425.414719,-425.404446,-425.403502,-425.450225,9
120487,CCOC1CC(O)C1C,2.427,82.83,-0.2456,0.075,0.3206,0.204273,37.871,-425.413222,-425.403036,-425.402092,-425.448474,9
120488,CCOC1CC(O)C1O,3.3143,75.41,-0.2444,0.059,0.3034,0.181282,36.007,-461.34272,-461.333052,-461.332107,-461.377771,9
120489,CCOC1CN(C)C1C,1.3562,88.3,-0.2067,0.0865,0.2932,0.215043,38.773,-405.523726,-405.512979,-405.512035,-405.559871,9
120490,COCC1CC(C)C1C,0.9393,89.57,-0.2493,0.0745,0.3238,0.227553,39.366,-389.474882,-389.464152,-389.463208,-389.510852,9
120491,COCC1CC(C)C1O,1.385,82.27,-0.252,0.0589,0.3108,0.204111,38.082,-425.402025,-425.391542,-425.390598,-425.437917,9
120492,COCC1CC(O)C1C,0.6629,82.76,-0.2447,0.072,0.3166,0.204108,38.088,-425.402231,-425.391811,-425.390867,-425.437772,9
120493,COCC1CC(O)C1O,1.5501,75.74,-0.2485,0.0561,0.3046,0.180821,36.537,-461.331298,-461.321113,-461.320168,-461.367137,9
120494,COCC1OC(C)C1C,1.2957,82.44,-0.2418,0.0733,0.3152,0.20377,37.745,-425.404472,-425.393929,-425.392984,-425.440888,9
120495,COCC1OC(C)C1O,1.2674,76.06,-0.2479,0.051,0.2989,0.179794,36.593,-461.328634,-461.318235,-461.317291,-461.3654,9
120496,OCCC1CC(O)C1O,3.8437,73.92,-0.241,0.0516,0.2926,0.183138,35.335,-461.340682,-461.331588,-461.330644,-461.374563,9
120497,CC1CC(CCO)C=C1,1.3605,88.61,-0.2366,0.0249,0.2615,0.205653,36.834,-388.302878,-388.292946,-388.292002,-388.338256,9
120498,CC1OC(CCO)C=C1,0.9964,81.4,-0.2328,0.0163,0.249,0.18135,35.428,-424.230078,-424.220374,-424.21943,-424.265378,9
120499,CCCC1CC(C)C=C1,0.1831,96.02,-0.234,0.0272,0.2612,0.229064,38.103,-352.383063,-352.372918,-352.371974,-352.41861,9
120500,CCCC1CC(O)C=C1,1.7562,88.32,-0.2444,0.0139,0.2583,0.205714,36.805,-388.307783,-388.297929,-388.296985,-388.343239,9
120501,CCCC1OC(C)C=C1,1.2676,88.81,-0.2297,0.018,0.2476,0.204802,36.667,-388.310052,-388.300158,-388.299214,-388.345451,9
120502,CCOC1CC(C)C=C1,0.9345,89.67,-0.241,0.0209,0.2619,0.205002,36.563,-388.303471,-388.293545,-388.292601,-388.339111,9
120503,CCOC1CC(O)C=C1,2.4671,80.78,-0.2509,0.001,0.2519,0.18232,34.763,-424.228303,-424.218957,-424.218013,-424.26321,9
120504,CCOC1OC(C)C=C1,0.707,81.51,-0.2504,0.0102,0.2606,0.181196,34.91,-424.237177,-424.227622,-424.226678,-424.272371,9
120505,COCC1CC(C)C=C1,0.9458,89.37,-0.2348,0.0274,0.2622,0.205376,36.261,-388.29744,-388.287568,-388.286623,-388.332756,9
120506,COCC1CC(O)C=C1,1.9816,81.74,-0.2459,0.0135,0.2594,0.182,34.975,-424.22214,-424.212545,-424.211601,-424.257428,9
120507,COCC1OC(C)C=C1,1.1183,82.14,-0.2324,0.0168,0.2492,0.18106,34.878,-424.221959,-424.212282,-424.211338,-424.257314,9
120508,OCCC1CC(O)C=C1,2.3326,80.97,-0.247,0.0117,0.2587,0.182302,35.529,-424.227487,-424.217852,-424.216908,-424.262744,9
120509,CCCC1CC(O1)=NC,2.3425,86.81,-0.2443,0.0352,0.2795,0.192845,36.468,-404.358578,-404.348285,-404.347341,-404.394888,9
120510,CN=C1CC(CCO)O1,0.9093,79.23,-0.2488,0.0307,0.2795,0.169451,35.233,-440.278246,-440.268173,-440.267229,-440.314409,9
120511,COCC1CC(O1)=NC,0.9644,79.21,-0.2458,0.029,0.2748,0.169065,34.756,-440.26822,-440.258171,-440.257227,-440.304424,9
120512,CCCC1CC(C1)C#C,0.9242,93.69,-0.2526,0.0515,0.3042,0.204375,37.932,-351.121228,-351.111033,-351.110088,-351.156891,9
120513,CCCC1CC(C1)C#N,4.2306,87.61,-0.2987,0.0345,0.3332,0.194125,35.761,-367.230505,-367.22064,-367.219696,-367.266302,9
120514,CCCC1CC(N1)C#N,5.1232,84.46,-0.2472,0.0181,0.2653,0.182811,35.109,-383.268536,-383.258825,-383.257881,-383.303991,9
120515,CCCC1CC(O1)C#C,1.6448,86.43,-0.2517,0.0252,0.2769,0.180383,36.229,-387.045107,-387.035096,-387.034152,-387.081195,9
120516,CCCC1CC(O1)C#N,4.436,80.91,-0.2765,0.0037,0.2802,0.170089,34.193,-403.151123,-403.141465,-403.140521,-403.186968,9
120517,CCCN1CC(C1)C#N,3.7804,85.45,-0.2333,0.0246,0.258,0.182575,34.715,-383.266188,-383.256542,-383.255598,-383.301531,9
120518,CCOC1CC(C1)C#C,0.9168,86.53,-0.245,0.051,0.2959,0.180276,36.359,-387.042956,-387.033003,-387.032059,-387.078674,9
120519,CCOC1CC(C1)C#N,3.8229,81.26,-0.2618,0.0315,0.2934,0.170148,34.198,-403.151587,-403.142023,-403.141079,-403.18709,9
120520,COCC1CC(C1)C#C,1.3886,87.08,-0.2531,0.0499,0.303,0.180617,36.12,-387.034783,-387.024834,-387.02389,-387.070326,9
120521,COCC1CC(C1)C#N,4.7687,81.45,-0.2662,0.029,0.2953,0.170514,33.941,-403.143421,-403.133854,-403.132909,-403.178801,9
120522,COCC1CC(N1)C#N,5.662,77.89,-0.2487,0.0169,0.2656,0.15919,33.192,-419.181866,-419.172467,-419.171523,-419.21701,9
120523,COCC1CC(O1)C#C,1.5354,79.53,-0.2552,0.0209,0.2761,0.156602,34.453,-422.955788,-422.94599,-422.945046,-422.991806,9
120524,COCC1CC(O1)C#N,4.883,73.99,-0.2717,-0.0011,0.2706,0.146336,32.408,-439.06133,-439.051889,-439.050944,-439.097084,9
120525,OCCC1CC(C1)C#C,1.6186,86.29,-0.254,0.0499,0.3039,0.180928,36.668,-387.041062,-387.031073,-387.030128,-387.076607,9
120526,OCCC1CC(C1)C#N,3.5525,80.24,-0.2727,0.0326,0.3053,0.170763,34.455,-403.150165,-403.140542,-403.139598,-403.18574,9
120527,OCCC1CC(N1)C#N,4.7482,77.15,-0.2504,0.016,0.2664,0.159384,33.824,-419.188018,-419.178537,-419.177593,-419.223283,9
120528,OCCC1CC(O1)C#C,0.8259,78.94,-0.2547,0.0227,0.2774,0.156976,34.962,-422.964842,-422.95504,-422.954096,-423.000775,9
120529,OCCC1CC(O1)C#N,3.4194,73.48,-0.2737,0.0011,0.2748,0.14669,32.918,-439.070624,-439.061189,-439.060245,-439.106244,9
120530,C1C(CN1CCO)C#N,5.2005,78.18,-0.2309,0.0293,0.2603,0.159235,33.388,-419.18731,-419.178006,-419.177062,-419.222136,9
120531,CCCC1CC(C1)C=O,3.1498,87.86,-0.2438,-0.0175,0.2263,0.204218,36.771,-388.299324,-388.289079,-388.288135,-388.33577,9
120532,CCCC1CC(O1)C=O,2.1325,80.18,-0.2425,-0.0301,0.2124,0.180139,35.126,-424.22441,-424.214375,-424.213431,-424.261018,9
120533,CCCC1CN(C1)C=O,4.4864,85.86,-0.2378,0.0285,0.2663,0.193723,35.431,-404.367679,-404.357552,-404.356607,-404.404645,9
120534,CCOC1CC(C1)C=O,3.0112,81.58,-0.2479,-0.0203,0.2276,0.180151,35.262,-424.220714,-424.21074,-424.209796,-424.256879,9
120535,CCOC1CN(C1)C=O,4.9598,79.78,-0.2404,0.0255,0.2658,0.169458,33.969,-440.287127,-440.277216,-440.276272,-440.32429,9
120536,COCC1CC(C1)C=O,3.0576,81.46,-0.2458,-0.0223,0.2235,0.180572,34.894,-424.212563,-424.202627,-424.201683,-424.248753,9
120537,COCC1CC(O1)C=O,3.1741,73.71,-0.2483,-0.0344,0.2139,0.156354,33.46,-460.134973,-460.125102,-460.124158,-460.171628,9
120538,COCC1CN(C1)C=O,4.2284,79.31,-0.2394,0.0274,0.2669,0.169941,33.633,-440.280825,-440.27092,-440.269976,-440.317926,9
120539,OCCC1CC(C1)C=O,2.9521,80.5,-0.2456,-0.0192,0.2264,0.180799,35.497,-424.219028,-424.208995,-424.20805,-424.255338,9
120540,OCCC1CC(O1)C=O,1.8077,72.57,-0.2465,-0.0339,0.2127,0.156787,33.874,-460.14407,-460.13426,-460.133316,-460.180534,9
120541,C1C(CN1C=O)CCO,5.1433,78.61,-0.2394,0.027,0.2664,0.170226,34.176,-440.287137,-440.277195,-440.276251,-440.324144,9
120542,C1C(CN1CCO)C=O,2.1967,77.43,-0.2251,-0.0276,0.1975,0.169615,34.131,-440.256029,-440.246357,-440.245413,-440.292076,9
120543,CCC1CC(CCO)C1,1.4215,90.3,-0.261,0.081,0.342,0.228044,39.273,-389.485361,-389.474596,-389.473652,-389.522057,9
120544,CCC1CC(CCO)O1,0.871,82.96,-0.2425,0.0804,0.3228,0.204434,37.569,-425.414393,-425.403941,-425.402997,-425.450939,9
120545,CCC1CC(COC)C1,0.8585,91.17,-0.2496,0.0881,0.3377,0.227756,38.711,-389.478469,-389.467762,-389.466818,-389.515124,9
120546,CCC1CC(COC)O1,1.2219,83.5,-0.2436,0.0774,0.321,0.204033,37.066,-425.405381,-425.394905,-425.393961,-425.442116,9
120547,CCCC1CC(C1)OC,1.001,90.61,-0.2426,0.0856,0.3282,0.227723,38.834,-389.479963,-389.469298,-389.468354,-389.516369,9
120548,CCCC1CC(CC)C1,0.1251,97.65,-0.2756,0.0884,0.364,0.251463,40.536,-353.56539,-353.554423,-353.553479,-353.602201,9
120549,CCCC1CC(CC)O1,1.405,90.31,-0.2393,0.089,0.3282,0.227781,38.856,-389.494622,-389.48394,-389.482996,-389.531372,9
120550,CCCC1CC(CO)C1,1.2241,90.47,-0.2606,0.0777,0.3382,0.228067,39.239,-389.485601,-389.474857,-389.473913,-389.522256,9
120551,CCCC1CC(CO)O1,2.5357,82.67,-0.246,0.0727,0.3187,0.204895,37.13,-425.416463,-425.40623,-425.405286,-425.452918,9
120552,CCOC1CC(C1)OC,0.2658,84.51,-0.24,0.0821,0.3221,0.203522,37.345,-425.401115,-425.390689,-425.389745,-425.437428,9
120553,CCOC1CC(CC)C1,0.9673,91.28,-0.2415,0.0868,0.3283,0.227491,38.98,-389.487072,-389.476361,-389.475417,-389.523772,9
120554,CCOC1CC(CO)C1,1.6788,83.79,-0.2461,0.0732,0.3193,0.204307,37.612,-425.408107,-425.39769,-425.396746,-425.444538,9
120555,CCN1CC(C1)OCC,1.4254,88.75,-0.2066,0.0877,0.2942,0.215572,37.956,-405.519865,-405.509303,-405.508358,-405.556293,9
120556,COC1CC(CCO)C1,1.5636,83.7,-0.2447,0.0785,0.3232,0.204206,37.618,-425.401657,-425.391158,-425.390213,-425.438111,9
120557,COC1CN(C1)CCO,2.2788,80.75,-0.2132,0.0667,0.2798,0.192729,36.377,-441.435315,-441.425127,-441.424182,-441.471497,9
120558,COCC1CC(C1)OC,1.9543,84.14,-0.2444,0.085,0.3295,0.20387,37.063,-425.393658,-425.383206,-425.382262,-425.430026,9
120559,COCC1CC(CO)C1,1.547,84.01,-0.2501,0.0763,0.3264,0.204331,37.424,-425.398739,-425.388243,-425.387299,-425.435283,9
120560,COCC1CC(CO)O1,2.2425,75.93,-0.2495,0.0632,0.3126,0.181126,35.359,-461.327095,-461.317065,-461.316121,-461.3635,9
120561,OCCC1CC(CO)C1,1.8786,83.14,-0.2615,0.0764,0.3379,0.204653,37.971,-425.405546,-425.395009,-425.394065,-425.442067,9
120562,OCCC1CC(CO)O1,2.0104,75.4,-0.2485,0.0691,0.3175,0.181473,35.88,-461.336122,-461.326091,-461.325147,-461.372485,9
120563,CC1(CC1CCO)C#C,1.5371,86.82,-0.2377,0.0559,0.2936,0.179507,38.768,-387.042263,-387.031648,-387.030703,-387.078137,9
120564,CC1(CC1CCO)C#N,4.3441,81.17,-0.2754,0.0372,0.3126,0.169441,36.526,-403.151038,-403.140802,-403.139858,-403.186741,9
120565,CC1(CN1CCO)C#C,1.5931,83.26,-0.2354,0.0399,0.2753,0.16791,37.503,-403.076465,-403.066272,-403.065328,-403.112025,9
120566,CC1(CN1CCO)C#N,3.5203,77.68,-0.256,0.021,0.277,0.15771,35.443,-419.183532,-419.173689,-419.172745,-419.218879,9
120567,CC1(NC1CCO)C#C,1.6512,83.69,-0.2377,0.0374,0.2752,0.168133,37.922,-403.086489,-403.075984,-403.07504,-403.122398,9
120568,CC1(NC1CCO)C#N,3.2404,78.17,-0.2688,0.0166,0.2854,0.157848,35.797,-419.193303,-419.183141,-419.182197,-419.22912,9
120569,CC1(OC1CCO)C#C,0.8956,79.67,-0.2592,0.0273,0.2865,0.155182,37.211,-422.968131,-422.957712,-422.956768,-423.004031,9
120570,CC1(OC1CCO)C#N,3.7854,74.25,-0.2801,0.0059,0.286,0.144859,35.153,-439.073618,-439.063541,-439.062597,-439.109362,9
120571,CCCC1CC1(C)C#C,0.9575,94.36,-0.2351,0.058,0.2931,0.202931,40.042,-351.122249,-351.111425,-351.110481,-351.158259,9
120572,CCCC1CC1(C)C#N,4.4465,88.64,-0.2757,0.0392,0.3149,0.19287,37.804,-367.231271,-367.220819,-367.219875,-367.26714,9
120573,CCCC1CC1(N)C#N,5.3278,84.82,-0.2487,0.0312,0.2799,0.18153,37.643,-383.271116,-383.260682,-383.259738,-383.307066,9
120574,CCCC1CC1(O)C#C,1.0657,87.47,-0.2381,0.0367,0.2748,0.179196,38.76,-387.045261,-387.034767,-387.033823,-387.08097,9
120575,CCCC1CC1(O)C#N,3.8438,81.86,-0.2762,0.0169,0.2931,0.169045,36.558,-403.152101,-403.142006,-403.141062,-403.187612,9
120576,CCCC1NC1(C)C#C,0.987,91.26,-0.2347,0.0395,0.2741,0.191559,39.191,-367.166744,-367.156031,-367.155087,-367.202806,9
120577,CCCC1NC1(C)C#N,3.322,85.68,-0.2653,0.0187,0.284,0.1813,37.061,-383.273813,-383.263445,-383.262501,-383.309775,9
120578,CCCC1OC1(C)C#C,1.7315,87.24,-0.2562,0.0294,0.2856,0.178577,38.497,-387.048382,-387.037735,-387.036791,-387.084504,9
120579,CCCC1OC1(C)C#N,4.3598,81.76,-0.2921,0.0082,0.3003,0.168276,36.437,-403.154137,-403.143832,-403.142888,-403.190111,9
120580,CCCN1CC1(C)C#C,1.4566,91.21,-0.2288,0.0463,0.2751,0.190917,39.124,-367.154565,-367.143919,-367.142975,-367.190361,9
120581,CCCN1CC1(C)C#N,4.8758,85.52,-0.2512,0.0264,0.2776,0.18067,37.032,-383.262302,-383.251993,-383.251049,-383.298,9
120582,CCNC1CC1(N)C#N,5.4911,81.77,-0.2332,0.0324,0.2656,0.170797,36.457,-399.314479,-399.304552,-399.303608,-399.349654,9
120583,CCNC1CC1(O)C#N,4.4021,79.0,-0.2275,0.0115,0.239,0.157694,35.926,-419.188966,-419.179051,-419.178107,-419.224188,9
120584,CCOC1CC1(C)C#C,0.8612,87.2,-0.2266,0.054,0.2806,0.178883,38.452,-387.042167,-387.03169,-387.030745,-387.077786,9
120585,CCOC1CC1(C)C#N,3.851,81.73,-0.2559,0.0353,0.2912,0.168724,36.254,-403.150878,-403.140754,-403.139809,-403.18638,9
120586,CCOC1CC1(N)C#N,4.4516,78.21,-0.2433,0.0264,0.2697,0.157853,35.77,-419.190966,-419.181081,-419.180137,-419.226131,9
120587,CCOC1CC1(O)C#C,0.9044,80.46,-0.229,0.0298,0.2588,0.155042,37.236,-422.961361,-422.951144,-422.9502,-422.99677,9
120588,CCOC1CC1(O)C#N,2.9984,75.08,-0.2577,0.0102,0.2679,0.144823,35.067,-439.067816,-439.057991,-439.057047,-439.103047,9
120589,COCC1CC1(C)C#C,1.3896,87.76,-0.2409,0.0536,0.2945,0.179098,38.243,-387.033669,-387.023083,-387.022139,-387.069608,9
120590,COCC1CC1(C)C#N,4.6836,82.05,-0.266,0.0348,0.3007,0.169039,36.02,-403.142065,-403.131865,-403.130921,-403.177792,9
120591,COCC1CC1(N)C#N,5.0818,78.59,-0.249,0.0247,0.2737,0.157724,35.792,-419.180253,-419.170067,-419.169122,-419.216031,9
120592,COCC1CC1(O)C#C,0.855,80.71,-0.2441,0.033,0.2771,0.155431,36.947,-422.956842,-422.946596,-422.945652,-422.992426,9
120593,COCC1CC1(O)C#N,3.8405,75.11,-0.2626,0.013,0.2755,0.145217,34.785,-439.063092,-439.053228,-439.052284,-439.09851,9
120594,COCC1NC1(C)C#C,1.2036,84.45,-0.2395,0.0366,0.2761,0.167708,37.399,-403.077225,-403.066763,-403.065819,-403.113125,9
120595,COCC1NC1(C)C#N,3.7053,78.9,-0.2673,0.0155,0.2829,0.157442,35.283,-419.183705,-419.173592,-419.172648,-419.219473,9
120596,COCC1OC1(C)C#C,2.5719,80.38,-0.2599,0.0261,0.2861,0.154658,36.733,-422.957872,-422.94747,-422.946525,-422.993821,9
120597,COCC1OC1(C)C#N,5.0167,74.92,-0.2732,0.0044,0.2776,0.144313,34.698,-439.063009,-439.052934,-439.05199,-439.098844,9
120598,NC1(CC1CCO)C#N,3.327,78.01,-0.2685,0.0299,0.2984,0.158652,35.975,-419.196441,-419.186439,-419.185494,-419.231866,9
120599,OCCC1CC1(O)C#C,2.2218,79.92,-0.2407,0.0352,0.2759,0.155743,37.496,-422.964967,-422.954674,-422.95373,-423.000539,9
120600,OCCC1CC1(O)C#N,4.1751,74.37,-0.2731,0.0153,0.2884,0.145547,35.306,-439.071573,-439.06167,-439.060726,-439.106976,9
120601,CC1(CC1CCO)C=O,3.8185,81.45,-0.2468,-0.0137,0.2331,0.179793,37.34,-424.226116,-424.215603,-424.214659,-424.262287,9
120602,CC1(CN1CCO)C=O,1.5317,77.56,-0.243,-0.0258,0.2172,0.168002,36.345,-440.26069,-440.250479,-440.249535,-440.2968,9
120603,CC1(NC1CCO)C=O,3.2932,78.86,-0.256,-0.0288,0.2272,0.168463,36.422,-440.269182,-440.258851,-440.257907,-440.305203,9
120604,CC1(OC1CCO)C=O,2.8392,74.3,-0.255,-0.0351,0.2199,0.155239,36.0,-460.150666,-460.140211,-460.139266,-460.187349,9
120605,CCCC1CC1(C)C=O,2.7646,88.48,-0.2462,-0.0191,0.2271,0.202878,38.773,-388.305486,-388.294599,-388.293655,-388.342169,9
120606,CCCC1CC1(O)C=O,2.6132,81.44,-0.246,-0.0249,0.221,0.17942,37.429,-424.229615,-424.219239,-424.218295,-424.265459,9
120607,CCCC1NC1(C)C=O,2.2094,85.61,-0.2537,-0.0322,0.2215,0.191963,37.707,-404.35039,-404.339776,-404.338831,-404.386719,9
120608,CCCC1OC1(C)C=O,2.8274,81.85,-0.2528,-0.033,0.2198,0.178698,37.267,-424.231099,-424.220436,-424.219491,-424.267921,9
120609,CCCN1CC1(C)C=O,3.1644,85.34,-0.2366,-0.0204,0.2162,0.191083,37.888,-404.339356,-404.328721,-404.327776,-404.375673,9
120610,CCOC1CC1(C)C=O,2.7412,82.07,-0.2398,-0.0182,0.2216,0.179102,37.078,-424.225661,-424.215297,-424.214353,-424.261399,9
120611,CCOC1CC1(O)C=O,3.2678,74.96,-0.2426,-0.0231,0.2195,0.155504,35.665,-460.148155,-460.138247,-460.137303,-460.18343,9
120612,COCC1CC1(C)C=O,3.49,81.78,-0.2504,-0.0233,0.2271,0.179098,36.959,-424.216289,-424.205677,-424.204733,-424.252752,9
120613,COCC1CC1(O)C=O,2.9761,74.78,-0.2495,-0.0287,0.2207,0.155532,35.703,-460.140554,-460.13038,-460.129435,-460.176413,9
120614,COCC1NC1(C)C=O,2.4802,77.96,-0.2562,-0.0333,0.2229,0.168138,35.882,-440.261654,-440.25129,-440.250346,-440.298035,9
120615,COCC1OC1(C)C=O,3.0935,74.93,-0.2565,-0.0364,0.2202,0.154813,35.51,-460.140706,-460.130312,-460.129368,-460.177174,9
120616,OCCC1CC1(O)C=O,2.0274,73.95,-0.2482,-0.0271,0.2211,0.156002,36.148,-460.149603,-460.139438,-460.138494,-460.185297,9
120617,CC1(CO)CC1CCO,1.901,83.23,-0.2597,0.0744,0.3341,0.203359,39.982,-425.404832,-425.393715,-425.392771,-425.441402,9
120618,CC1(CO)CN1CCO,0.8089,79.28,-0.2334,0.068,0.3014,0.19214,38.641,-441.444239,-441.433637,-441.432693,-441.480479,9
120619,CC1(CO)NC1CCO,0.9862,79.64,-0.2442,0.0626,0.3069,0.192091,39.114,-441.449894,-441.438896,-441.437952,-441.486791,9
120620,CC1(CO)OC1CCO,1.0404,75.52,-0.2599,0.0723,0.3322,0.179776,38.118,-461.33771,-461.327031,-461.326087,-461.374124,9
120621,CCC1(C)CC1CCO,1.258,90.22,-0.2571,0.0815,0.3387,0.226926,41.187,-389.48282,-389.471527,-389.470582,-389.519703,9
120622,CCC1(C)CC1COC,1.0546,91.19,-0.2476,0.085,0.3325,0.226524,40.667,-389.474676,-389.463405,-389.462461,-389.511624,9
120623,CCC1(C)CN1CCO,2.1471,86.87,-0.2267,0.0814,0.308,0.215437,39.963,-405.521461,-405.510562,-405.509617,-405.55813,9
120624,CCC1(C)NC1COC,1.384,87.68,-0.2399,0.0774,0.3172,0.215134,39.875,-405.519902,-405.508766,-405.507822,-405.556828,9
120625,CCC1(C)OC1CCO,0.8984,83.07,-0.2565,0.0791,0.3356,0.202653,39.774,-425.414286,-425.403118,-425.402174,-425.451497,9
120626,CCC1(C)OC1COC,2.3806,83.83,-0.2517,0.0832,0.3348,0.202119,39.301,-425.404549,-425.393391,-425.392446,-425.441832,9
120627,CCC1(O)CC1CCO,1.6655,82.97,-0.2497,0.0732,0.3229,0.203183,40.085,-425.409077,-425.39809,-425.397145,-425.445495,9
120628,CCC1(O)CC1COC,1.7459,83.94,-0.2494,0.0717,0.3211,0.202675,39.607,-425.400796,-425.389796,-425.388852,-425.437406,9
120629,CCCC1CC1(C)CC,0.0856,97.67,-0.2536,0.0851,0.3388,0.250225,42.516,-353.562915,-353.551385,-353.55044,-353.59985,9
120630,CCCC1CC1(C)CO,1.344,90.61,-0.2581,0.0758,0.3339,0.22678,41.244,-389.484627,-389.473304,-389.47236,-389.521346,9
120631,CCCC1CC1(C)OC,0.9898,90.86,-0.2422,0.0868,0.3291,0.225996,41.066,-389.478603,-389.467275,-389.466331,-389.515435,9
120632,CCCC1CC1(O)CC,1.2976,90.56,-0.2495,0.0708,0.3203,0.226481,41.392,-389.49031,-389.479056,-389.478112,-389.52693,9
120633,CCCC1CC1(O)CO,2.0002,83.62,-0.2387,0.0638,0.3025,0.203418,39.799,-425.412763,-425.401882,-425.400938,-425.44902,9
120634,CCCC1NC1(C)CO,1.6484,87.04,-0.2411,0.0637,0.3048,0.215529,40.375,-405.529916,-405.518712,-405.517768,-405.566929,9
120635,CCCC1OC1(C)CC,1.6017,90.58,-0.2532,0.089,0.3422,0.225922,41.108,-389.494706,-389.483239,-389.482295,-389.532208,9
120636,CCCC1OC1(C)CO,2.0088,83.08,-0.2554,0.084,0.3394,0.203112,39.391,-425.417726,-425.406802,-425.405858,-425.454325,9
120637,CCCN1CC1(C)CO,1.7217,87.01,-0.2255,0.0729,0.2984,0.215038,40.296,-405.522473,-405.511399,-405.510455,-405.558969,9
120638,CCOC1CC1(C)CC,1.0245,90.5,-0.2313,0.0818,0.3131,0.226283,40.852,-389.48263,-389.471494,-389.47055,-389.519039,9
120639,CCOC1CC1(C)CO,1.8254,83.2,-0.2372,0.0673,0.3045,0.20283,39.597,-425.403878,-425.39291,-425.391966,-425.440329,9
120640,CCOC1CC1(C)OC,0.6421,83.83,-0.2333,0.0849,0.3182,0.202023,39.46,-425.397513,-425.386546,-425.385602,-425.433828,9
120641,CCOC1CC1(O)CC,1.6391,83.4,-0.2233,0.0736,0.2969,0.202739,39.483,-425.408729,-425.39796,-425.397016,-425.444838,9
120642,CCOC1CC1(O)CO,2.6073,76.01,-0.2341,0.0654,0.2995,0.179548,38.002,-461.330462,-461.319997,-461.319052,-461.366423,9
120643,COC1(C)CC1CCO,2.1141,83.34,-0.2447,0.083,0.3277,0.202679,39.722,-425.399712,-425.388635,-425.387691,-425.43631,9
120644,COCC1CC1(C)CO,1.5781,84.18,-0.2488,0.073,0.3218,0.202943,39.466,-425.396693,-425.385603,-425.384658,-425.433344,9
120645,COCC1CC1(C)OC,1.5142,84.48,-0.2458,0.0829,0.3287,0.202242,39.255,-425.390318,-425.379257,-425.378313,-425.426947,9
120646,COCC1CC1(O)CO,1.1925,76.95,-0.2402,0.063,0.3032,0.179726,37.95,-461.325291,-461.314705,-461.313761,-461.361403,9
120647,COCC1NC1(C)CO,2.4038,80.5,-0.2451,0.0606,0.3056,0.191579,38.641,-441.440886,-441.429889,-441.428945,-441.477812,9
120648,COCC1OC1(C)CO,2.4617,76.56,-0.2565,0.0779,0.3343,0.179096,37.674,-461.32784,-461.317114,-461.31617,-461.364413,9
120649,OCCC1CC1(O)CO,2.6417,76.25,-0.2407,0.0626,0.3033,0.179989,38.537,-461.332663,-461.321997,-461.321053,-461.368729,9
120650,CCCC1CC11CCC1,0.0709,94.47,-0.2512,0.0914,0.3426,0.228525,37.837,-352.341267,-352.331147,-352.330203,-352.377106,9
120651,CCCC1CC11CCO1,1.5872,87.12,-0.2199,0.082,0.3019,0.204631,36.271,-388.263128,-388.253251,-388.252307,-388.298776,9
120652,CCCC1CC11COC1,2.0033,86.86,-0.2389,0.0724,0.3113,0.204914,35.968,-388.258605,-388.248784,-388.24784,-388.294107,9
120653,CCCC1NC11COC1,2.0146,83.55,-0.2412,0.0619,0.3031,0.193598,35.158,-404.303429,-404.293781,-404.292837,-404.338749,9
120654,CCCC1OC11CCC1,1.6482,87.3,-0.2534,0.0795,0.3328,0.20469,36.251,-388.273557,-388.263798,-388.262853,-388.308843,9
120655,CCCC1OC11COC1,2.0411,79.81,-0.2519,0.0707,0.3227,0.180801,34.47,-424.188444,-424.17888,-424.177936,-424.223815,9
120656,CCCN1CC12COC2,1.9363,83.77,-0.2342,0.0697,0.3038,0.193074,35.093,-404.295358,-404.285735,-404.284791,-404.33057,9
120657,CCOC1CC11CCC1,1.0299,87.37,-0.2314,0.0777,0.3091,0.204642,36.209,-388.258762,-388.249049,-388.248105,-388.293903,9
120658,CCOC1CC11CCO1,1.5074,80.07,-0.2135,0.0705,0.284,0.180615,34.703,-424.1792,-424.169655,-424.16871,-424.214444,9
120659,CCOC1CC11COC1,1.5354,80.06,-0.2348,0.0751,0.3099,0.180953,34.368,-424.175292,-424.165819,-424.164875,-424.210395,9
120660,COCC1CC11CCC1,1.0562,88.04,-0.2477,0.0846,0.3324,0.204815,36.007,-388.253447,-388.243605,-388.242661,-388.289041,9
120661,COCC1CC11CCO1,2.4309,80.75,-0.2258,0.0799,0.3057,0.180907,34.429,-424.174864,-424.165259,-424.164315,-424.210322,9
120662,COCC1CC11COC1,1.5037,80.45,-0.2427,0.0694,0.3121,0.181134,34.159,-424.170483,-424.160906,-424.159962,-424.205881,9
120663,COCC1NC11CCC1,0.6625,83.75,-0.2375,0.0762,0.3137,0.193754,35.107,-404.299281,-404.289683,-404.288739,-404.33464,9
120664,COCC1NC11COC1,2.1689,76.43,-0.2419,0.0607,0.3027,0.16988,33.334,-440.214715,-440.205328,-440.204384,-440.25001,9
120665,COCC1OC11CCC1,2.489,80.64,-0.2537,0.0697,0.3233,0.180678,34.525,-424.183525,-424.173964,-424.17302,-424.21882,9
120666,COCC1OC11COC1,2.2431,73.28,-0.2556,0.0636,0.3192,0.156873,32.715,-460.098109,-460.088788,-460.087844,-460.133261,9
120667,OCCC1CC11CCC1,1.2693,87.11,-0.2548,0.0816,0.3363,0.205186,36.539,-388.261426,-388.251546,-388.250602,-388.297,9
120668,OCCC1CC11CCO1,1.0985,79.81,-0.2222,0.0764,0.2986,0.181282,34.977,-424.183294,-424.173658,-424.172714,-424.218694,9
120669,OCCC1CC11COC1,3.0087,79.56,-0.2402,0.0707,0.311,0.181525,34.685,-424.178595,-424.169001,-424.168057,-424.213901,9
120670,OCCC1NC11CCC1,1.9297,83.45,-0.2364,0.081,0.3174,0.194186,35.642,-404.307974,-404.298375,-404.297431,-404.343126,9
120671,OCCC1NC11COC1,1.1804,75.99,-0.2437,0.0576,0.3014,0.170321,33.854,-440.223611,-440.214222,-440.213278,-440.258727,9
120672,OCCC1OC11CCC1,0.9139,79.93,-0.2564,0.0755,0.3318,0.181235,34.998,-424.193521,-424.183959,-424.183014,-424.228709,9
120673,OCCC1OC11COC1,2.2435,72.5,-0.2534,0.0687,0.322,0.157321,33.222,-460.108209,-460.09883,-460.097886,-460.143509,9
120674,C1CC2(C1)CN2CCO,2.9071,84.09,-0.2365,0.0788,0.3154,0.194223,34.93,-404.303376,-404.294127,-404.293183,-404.338049,9
120675,C1C2(N1CCO)COC2,2.1686,76.52,-0.247,0.0617,0.3086,0.170372,33.185,-440.218715,-440.209691,-440.208747,-440.253251,9
120676,CC#CC1CC1CCO,1.2977,89.35,-0.2258,0.0566,0.2824,0.180294,37.712,-387.051548,-387.040668,-387.039724,-387.089492,9
120677,CC#CC1CN1CCO,1.7683,86.03,-0.2241,0.038,0.2621,0.16882,36.484,-403.086353,-403.075833,-403.074889,-403.124342,9
120678,CC#CC1NC1CCO,1.7886,85.72,-0.2344,0.041,0.2754,0.16918,36.745,-403.092153,-403.081502,-403.080558,-403.129932,9
120679,CC#CC1OC1CCO,2.4066,81.82,-0.2473,0.0257,0.273,0.156336,36.018,-422.974987,-422.964429,-422.963485,-423.012749,9
120680,CCCC1CC1C#CC,0.1923,96.53,-0.2244,0.0578,0.2822,0.203682,38.981,-351.131708,-351.120593,-351.119648,-351.170384,9
120681,CCCC1NC1C#CC,1.1792,93.24,-0.2311,0.0454,0.2765,0.192412,38.07,-367.171714,-367.16078,-367.159836,-367.20987,9
120682,CCCC1OC1C#CC,1.9554,89.3,-0.2434,0.0305,0.2739,0.179539,37.339,-387.054932,-387.044079,-387.043135,-387.093217,9
120683,CCCN1CC1C#CC,1.422,93.52,-0.2183,0.0428,0.2611,0.191913,38.003,-367.164839,-367.153929,-367.152985,-367.203273,9
120684,CCOC1CC1C#CC,1.0346,90.0,-0.2246,0.0592,0.2838,0.179434,37.44,-387.047065,-387.036206,-387.035262,-387.085602,9
120685,COCC1CC1C#CC,1.0512,89.96,-0.2294,0.0546,0.284,0.179917,37.174,-387.043732,-387.032858,-387.031914,-387.082253,9
120686,COCC1NC1C#CC,1.5199,86.47,-0.2357,0.042,0.2777,0.168529,36.297,-403.08264,-403.071929,-403.070985,-403.12097,9
120687,COCC1OC1C#CC,2.9775,82.5,-0.247,0.0263,0.2733,0.155584,35.603,-422.964743,-422.954097,-422.953152,-423.003349,9
120688,CC(=O)C1CC1CCO,2.7946,80.62,-0.2448,-0.0149,0.23,0.180504,36.921,-424.234451,-424.224117,-424.223173,-424.270679,9
120689,CC(=O)C1CN1CCO,3.1537,77.96,-0.2326,-0.0276,0.205,0.168605,35.923,-440.26542,-440.255311,-440.254367,-440.3017,9
120690,CC(=O)C1NC1CCO,3.8328,77.36,-0.2427,-0.021,0.2216,0.168956,36.134,-440.27078,-440.260551,-440.259606,-440.307051,9
120691,CC(=O)C1OC1CCO,3.2397,73.51,-0.2537,-0.0326,0.2211,0.156004,35.429,-460.152808,-460.142631,-460.141687,-460.189165,9
120692,CC(=O)N1CC1CCO,5.0291,77.91,-0.2406,0.0008,0.2414,0.169395,35.09,-440.289516,-440.279716,-440.278772,-440.324986,9
120693,CCCC1CC1C(C)=O,2.5419,88.17,-0.2397,-0.0097,0.23,0.203713,38.278,-388.313834,-388.303204,-388.30226,-388.350377,9
120694,CCCC1CC1C(N)=O,3.3028,84.38,-0.2436,0.0295,0.273,0.193481,37.931,-404.384592,-404.374137,-404.373192,-404.420797,9
120695,CCCC1CN1C(C)=O,3.1054,84.49,-0.2409,0.0133,0.2542,0.191992,37.383,-404.363728,-404.353141,-404.352197,-404.400321,9
120696,CCCC1CN1C(N)=O,3.1807,80.52,-0.243,0.0423,0.2853,0.182197,36.589,-420.429247,-420.419274,-420.41833,-420.464599,9
120697,CCCC1NC1C(C)=O,3.7243,84.91,-0.2384,-0.0159,0.2225,0.192166,37.489,-404.350141,-404.339612,-404.338668,-404.386719,9
120698,CCCC1NC1C(N)=O,4.5512,81.22,-0.2407,0.0228,0.2635,0.181751,37.253,-420.420958,-420.410448,-420.409504,-420.457603,9
120699,CCCC1OC1C(C)=O,2.025,80.06,-0.2466,-0.024,0.2225,0.179152,36.89,-424.232479,-424.221961,-424.221017,-424.269286,9
120700,CCCC1OC1C(N)=O,2.6699,76.16,-0.2474,0.016,0.2634,0.169581,36.089,-440.308486,-440.29848,-440.297536,-440.344227,9
120701,CCCN1CC1C(C)=O,1.6121,85.65,-0.2261,-0.0233,0.2028,0.1918,37.402,-404.344331,-404.33386,-404.332916,-404.380653,9
120702,CCCN1CC1C(N)=O,2.6709,81.64,-0.2233,0.0156,0.2389,0.181541,37.081,-420.415984,-420.405636,-420.404692,-420.452081,9
120703,CC[NH2+]C1CC1C([O-])=O,6.2838,76.64,-0.2466,0.0261,0.2727,0.171165,34.067,-440.309032,-440.299761,-440.298816,-440.343842,9
120704,CCOC1CC1C(C)=O,2.6756,81.05,-0.239,-0.0065,0.2325,0.17919,36.803,-424.229216,-424.218771,-424.217826,-424.265944,9
120705,CCOC1CC1C(N)=O,2.648,76.32,-0.2386,0.027,0.2655,0.169288,36.38,-440.297464,-440.28735,-440.286406,-440.333468,9
120706,C[NH2+]CC1CC1C([O-])=O,6.7719,76.67,-0.2374,0.0312,0.2687,0.171783,33.736,-440.301939,-440.292791,-440.291847,-440.336214,9
120707,C[NH2+]CC1NC1C([O-])=O,6.5688,73.54,-0.239,0.0211,0.2602,0.160197,32.787,-456.346054,-456.337085,-456.336141,-456.380193,9
120708,C[NH2+]CC1OC1C([O-])=O,6.3022,69.61,-0.2512,0.006,0.2573,0.147219,32.114,-476.225914,-476.216998,-476.216054,-476.260081,9
120709,COCC1CC1C(C)=O,2.1862,81.5,-0.2413,-0.0144,0.2269,0.179924,36.502,-424.225413,-424.215003,-424.214059,-424.261899,9
120710,COCC1CC1C(N)=O,3.3074,77.8,-0.2398,0.0264,0.2662,0.16934,36.298,-440.29681,-440.28626,-440.285315,-440.33433,9
120711,COCC1CN1C(C)=O,3.1628,77.19,-0.2448,0.0075,0.2522,0.168164,35.728,-440.272484,-440.262119,-440.261174,-440.308987,9
120712,COCC1CN1C(N)=O,3.6492,73.21,-0.2432,0.0362,0.2794,0.158311,34.965,-456.338322,-456.328526,-456.327582,-456.37368,9
120713,COCC1NC1C(C)=O,2.9563,77.21,-0.2369,-0.0148,0.2221,0.168345,35.7,-440.262158,-440.251864,-440.25092,-440.298934,9
120714,COCC1NC1C(N)=O,4.6033,73.15,-0.2298,0.0279,0.2577,0.159079,34.62,-456.333165,-456.323541,-456.322597,-456.368458,9
120715,COCC1OC1C(C)=O,1.6313,73.59,-0.2503,-0.0277,0.2226,0.155123,35.174,-460.142237,-460.131929,-460.130985,-460.17898,9
120716,COCC1OC1C(N)=O,2.0433,67.89,-0.2539,0.0101,0.2639,0.145804,34.422,-476.217762,-476.208009,-476.207064,-476.253131,9
120717,NC(=O)C1CC1CCO,3.7023,76.81,-0.2486,0.0246,0.2732,0.170268,36.581,-440.305434,-440.295265,-440.29432,-440.341331,9
120718,NC(=O)C1CN1CCO,4.3247,73.92,-0.2301,0.0112,0.2413,0.158296,35.623,-456.337164,-456.32715,-456.326206,-456.373285,9
120719,NC(=O)C1NC1CCO,4.7218,73.85,-0.2423,0.021,0.2633,0.158399,35.947,-456.340123,-456.329917,-456.328973,-456.376351,9
120720,NC(=O)C1OC1CCO,2.3147,68.76,-0.2524,0.0099,0.2623,0.146306,34.741,-476.227917,-476.218209,-476.217265,-476.263361,9
120721,NC(=O)N1CC1CCO,5.5344,73.72,-0.235,0.0282,0.2632,0.159447,34.398,-456.355178,-456.345901,-456.344957,-456.389806,9
120722,[NH3+]CCC1CC1C([O-])=O,3.1454,78.57,-0.256,-0.0065,0.2495,0.166532,40.299,-440.287822,-440.276133,-440.275188,-440.325832,9
120723,[NH3+]CCC1NC1C([O-])=O,6.5206,72.43,-0.2411,0.0219,0.263,0.161016,32.858,-456.349898,-456.341204,-456.340259,-456.383302,9
120724,[NH3+]CCC1OC1C([O-])=O,6.0664,68.59,-0.2516,0.0087,0.2603,0.148135,32.171,-476.232425,-476.223824,-476.22288,-476.265721,9
120725,[NH3+]CCN1CC1C([O-])=O,5.6281,72.35,-0.2321,0.0211,0.2532,0.160277,32.878,-456.340429,-456.331626,-456.330682,-456.374214,9
120726,CC(C)C1CC1CCO,1.3434,89.98,-0.2617,0.0761,0.3377,0.227156,40.854,-389.480705,-389.469588,-389.468644,-389.517372,9
120727,CC(C)C1CN1CCO,3.0346,87.07,-0.2344,0.0772,0.3116,0.215998,39.292,-405.518946,-405.508355,-405.507411,-405.554808,9
120728,CC(C)C1OC1CCO,2.825,82.6,-0.2577,0.07,0.3277,0.203033,39.254,-425.408511,-425.397546,-425.396601,-425.445557,9
120729,CC(C)N1CC1CCO,0.8384,87.22,-0.2219,0.0747,0.2966,0.215058,40.057,-405.51672,-405.505725,-405.50478,-405.553448,9
120730,CC(O)C1CC1CCO,2.5474,82.89,-0.2562,0.0764,0.3326,0.203524,39.711,-425.406886,-425.395882,-425.394937,-425.443756,9
120731,CC(O)C1CN1CCO,2.7044,79.64,-0.2319,0.0669,0.2988,0.192245,38.364,-441.443307,-441.432767,-441.431823,-441.479689,9
120732,CC(O)C1NC1CCO,3.1311,79.62,-0.2457,0.0711,0.3168,0.192219,38.877,-441.449799,-441.438889,-441.437944,-441.48699,9
120733,CC(O)C1OC1CCO,0.5018,76.05,-0.2636,0.0697,0.3332,0.179333,38.13,-461.332959,-461.322112,-461.321168,-461.370395,9
120734,CCCC1CC1C(C)C,0.1029,97.28,-0.2614,0.0873,0.3486,0.2506,42.086,-353.561452,-353.55009,-353.549146,-353.598334,9
120735,CCCC1CC1C(C)O,1.4501,90.14,-0.2566,0.0766,0.3332,0.227387,40.657,-389.486355,-389.475358,-389.474414,-389.523096,9
120736,CCCC1NC1C(C)O,2.7223,86.77,-0.2472,0.0673,0.3145,0.216798,39.107,-405.534609,-405.524072,-405.523128,-405.570637,9
120737,CCCC1OC1C(C)C,1.6391,90.27,-0.2556,0.0878,0.3434,0.226555,40.509,-389.48979,-389.478606,-389.477662,-389.526826,9
120738,CCCC1OC1C(C)O,1.7472,83.04,-0.2604,0.0848,0.3452,0.20364,38.665,-425.416571,-425.405987,-425.405043,-425.452907,9
120739,CCCN1CC1C(C)O,1.5892,87.15,-0.2169,0.0718,0.2887,0.215548,39.776,-405.520152,-405.509304,-405.50836,-405.556547,9
120740,CCOC1CC1C(C)C,0.9539,90.61,-0.2341,0.0791,0.3132,0.226348,40.581,-389.479664,-389.468563,-389.467619,-389.516476,9
120741,CCOC1CC1C(C)O,2.093,83.14,-0.2383,0.078,0.3163,0.202989,39.349,-425.403405,-425.392601,-425.391657,-425.44009,9
120742,COCC1CC1C(C)C,0.9862,90.9,-0.2484,0.0834,0.3318,0.22676,40.305,-389.473674,-389.46253,-389.461586,-389.510532,9
120743,COCC1CC1C(C)O,1.3022,83.72,-0.2417,0.073,0.3146,0.20358,38.9,-425.398911,-425.388136,-425.387191,-425.435479,9
120744,COCC1CN1C(C)C,1.9967,87.37,-0.217,0.0743,0.2913,0.214957,39.426,-405.509944,-405.49905,-405.498106,-405.546167,9
120745,COCC1NC1C(C)C,1.2822,87.52,-0.2447,0.079,0.3237,0.215454,39.462,-405.517198,-405.506176,-405.505232,-405.554076,9
120746,COCC1NC1C(C)O,2.0195,80.32,-0.2464,0.0682,0.3146,0.192748,37.45,-441.446201,-441.435818,-441.434874,-441.482325,9
120747,COCC1OC1C(C)C,2.5049,83.71,-0.2539,0.0814,0.3354,0.202464,38.819,-425.400023,-425.389007,-425.388063,-425.437191,9
120748,COCC1OC1C(C)O,1.8056,76.61,-0.2534,0.078,0.3314,0.179736,36.94,-461.326866,-461.316501,-461.315557,-461.363022,9
120749,CCCC1CC1C1CC1,0.0951,94.66,-0.2425,0.0887,0.3311,0.228493,38.375,-352.336377,-352.326069,-352.325125,-352.372728,9
120750,CCCC1CC1C1CO1,1.6225,86.59,-0.2602,0.0876,0.3478,0.204978,36.347,-388.260841,-388.250955,-388.250011,-388.296442,9
120751,CCCC1CC1N1CC1,1.0802,91.87,-0.231,0.0875,0.3185,0.216623,37.323,-368.37209,-368.362006,-368.361062,-368.408037,9
120752,CCCC1CN1C1CC1,1.2346,90.42,-0.208,0.0895,0.2975,0.216763,37.428,-368.367531,-368.357501,-368.356557,-368.403361,9
120753,CCCC1NC1C1CN1,2.7402,86.54,-0.2321,0.0691,0.3012,0.206747,36.079,-384.423761,-384.413987,-384.413043,-384.459265,9
120754,CCCC1NC1C1CO1,2.5404,83.86,-0.2458,0.0727,0.3185,0.193302,35.743,-404.302439,-404.292538,-404.291594,-404.338564,9
120755,CCCC1OC1C1CC1,1.7233,87.86,-0.2524,0.0884,0.3407,0.204631,36.689,-388.264759,-388.254739,-388.253795,-388.300839,9
120756,CCCC1OC1C1CN1,1.6961,82.76,-0.2438,0.0861,0.3299,0.193986,35.343,-404.306088,-404.29642,-404.295476,-404.341432,9
120757,CCCC1OC1C1CO1,1.7718,79.76,-0.2627,0.0772,0.3399,0.180824,34.727,-424.185481,-424.175816,-424.174871,-424.221093,9
120758,CCCN1CC1C1CN1,0.6827,88.12,-0.221,0.0774,0.2983,0.205622,36.389,-384.411103,-384.401153,-384.400209,-384.446989,9
120759,CCCN1CC1C1CO1,1.4631,83.51,-0.2243,0.0887,0.313,0.193097,35.451,-404.293679,-404.283934,-404.28299,-404.329122,9
120760,CCOC1CC1C1CC1,0.9977,88.22,-0.2399,0.0884,0.3284,0.204437,36.774,-388.25532,-388.245337,-388.244393,-388.291249,9
120761,CCOC1CC1C1CO1,2.3854,80.85,-0.2502,0.0844,0.3347,0.180519,35.021,-424.178335,-424.168599,-424.167655,-424.214162,9
120762,CCOC1CC1N1CC1,2.0477,83.32,-0.2089,0.0792,0.2881,0.192996,35.676,-404.281107,-404.271504,-404.27056,-404.316261,9
120763,COCC1CC1C1CC1,1.0051,88.21,-0.2467,0.0856,0.3323,0.204689,36.575,-388.248641,-388.238567,-388.237623,-388.284931,9
120764,COCC1CC1C1CO1,1.7023,80.15,-0.2453,0.0869,0.3322,0.181167,34.569,-424.172972,-424.16332,-424.162376,-424.208463,9
120765,COCC1CC1N1CC1,1.5011,85.34,-0.2321,0.086,0.3181,0.192901,35.511,-404.284392,-404.274558,-404.273614,-404.320187,9
120766,COCC1CN1C1CC1,2.0504,84.61,-0.2211,0.0801,0.3013,0.193037,35.579,-404.284247,-404.274514,-404.273569,-404.319543,9
120767,COCC1NC1C1CC1,0.5046,84.2,-0.2402,0.0757,0.3159,0.193527,35.655,-404.291512,-404.281638,-404.280693,-404.327716,9
120768,COCC1NC1C1CN1,2.0826,79.74,-0.2341,0.0676,0.3017,0.183051,34.267,-420.334818,-420.325305,-420.32436,-420.370281,9
120769,COCC1NC1C1CO1,1.3596,76.5,-0.2433,0.0693,0.3126,0.169661,33.966,-440.212819,-440.203203,-440.202259,-440.248753,9
120770,COCC1OC1C1CC1,2.6126,81.18,-0.2525,0.0844,0.3369,0.180518,35.0,-424.17503,-424.165194,-424.16425,-424.211139,9
120771,COCC1OC1C1CN1,0.8778,76.0,-0.2463,0.0728,0.319,0.17013,33.605,-440.215774,-440.206296,-440.205352,-440.251286,9
120772,COCC1OC1C1CO1,2.0762,73.12,-0.25,0.0687,0.3187,0.156917,32.983,-460.096156,-460.086727,-460.085783,-460.131585,9
120773,OCCC1CC1C1CC1,1.3225,87.37,-0.2449,0.0804,0.3252,0.205095,37.098,-388.256587,-388.246496,-388.245552,-388.292792,9
120774,OCCC1CC1C1CO1,2.6653,78.98,-0.252,0.0822,0.3341,0.181791,34.995,-424.181555,-424.171971,-424.171027,-424.216823,9
120775,OCCC1CC1N1CC1,1.6717,84.59,-0.2322,0.0817,0.3139,0.193282,36.034,-404.292058,-404.282213,-404.281268,-404.327733,9
120776,OCCC1CN1C1CC1,1.647,83.25,-0.2103,0.0774,0.2877,0.193299,36.169,-404.287388,-404.277558,-404.276614,-404.323098,9
120777,OCCC1NC1C1CN1,2.8692,78.96,-0.2361,0.0648,0.3009,0.183567,34.732,-420.344123,-420.334646,-420.333702,-420.379278,9
120778,OCCC1NC1C1CO1,1.234,76.31,-0.2472,0.0683,0.3155,0.170073,34.42,-440.222591,-440.212975,-440.212031,-440.258412,9
120779,OCCC1OC1C1CC1,0.8067,80.52,-0.2553,0.0785,0.3338,0.18122,35.412,-424.184725,-424.174927,-424.173982,-424.220608,9
120780,OCCC1OC1C1CN1,1.8171,75.25,-0.2482,0.0743,0.3225,0.17068,34.037,-440.226141,-440.216731,-440.215787,-440.261321,9
120781,OCCC1OC1C1CO1,2.6575,72.19,-0.2593,0.0703,0.3296,0.157649,33.38,-460.105786,-460.096418,-460.095474,-460.141041,9
120782,OCCN1CC1C1CC1,3.0464,84.43,-0.2324,0.082,0.3145,0.194056,35.429,-404.296063,-404.286566,-404.285622,-404.331383,9
120783,OCCN1CC1C1CN1,1.4758,80.97,-0.2339,0.07,0.304,0.18288,34.447,-420.335259,-420.32592,-420.324976,-420.370441,9
120784,OCCN1CC1C1CO1,3.5183,76.35,-0.239,0.078,0.317,0.17037,33.518,-440.217911,-440.208771,-440.207827,-440.252617,9
120785,CCCC1CC1CC#C,0.8943,93.07,-0.2549,0.0584,0.3132,0.20369,38.897,-351.116018,-351.10539,-351.104446,-351.152531,9
120786,CCCC1CC1CC#N,4.3384,87.85,-0.2867,0.0385,0.3252,0.19352,36.748,-367.225207,-367.214964,-367.21402,-367.261569,9
120787,CCCC1CN1CC#C,1.0333,88.17,-0.2261,0.0394,0.2655,0.191897,37.958,-367.146625,-367.136196,-367.135252,-367.182744,9
120788,CCCC1CN1CC#N,5.0265,84.83,-0.2485,0.0268,0.2754,0.181523,35.844,-383.254388,-383.244284,-383.24334,-383.29067,9
120789,CCCC1NC1CC#N,4.6879,84.7,-0.2624,0.0377,0.3002,0.182192,35.882,-383.268725,-383.258607,-383.257663,-383.305226,9
120790,CCCC1OC1CC#C,1.9893,86.19,-0.2582,0.0517,0.31,0.179544,37.29,-387.042462,-387.032044,-387.031099,-387.079082,9
120791,CCCC1OC1CC#N,5.1213,81.05,-0.2807,0.0301,0.3108,0.169324,35.178,-403.15008,-403.140042,-403.139098,-403.186521,9
120792,CCCN1CC1CC#C,1.1409,88.88,-0.2263,0.051,0.2773,0.191774,37.951,-367.150314,-367.139898,-367.138954,-367.18663,9
120793,CCCN1CC1CC#N,4.0433,83.96,-0.2407,0.0302,0.2709,0.18155,35.845,-383.258395,-383.248342,-383.247397,-383.294622,9
120794,CCOC1CC1CC#C,1.583,86.2,-0.2464,0.0613,0.3077,0.179547,37.302,-387.035811,-387.025489,-387.024545,-387.072122,9
120795,CCOC1CC1CC#N,4.7487,81.05,-0.2606,0.0417,0.3023,0.169414,35.138,-403.145263,-403.135341,-403.134397,-403.181356,9
120796,COCC1CC1CC#C,1.0302,86.63,-0.2528,0.0543,0.307,0.179777,37.132,-387.027881,-387.017443,-387.016499,-387.064477,9
120797,COCC1CC1CC#N,4.1505,81.42,-0.2631,0.034,0.2971,0.169592,34.993,-403.136597,-403.12654,-403.125596,-403.173043,9
120798,COCC1CN1CC#C,2.6634,82.94,-0.2262,0.0527,0.2789,0.168188,36.069,-403.059265,-403.049163,-403.048218,-403.09505,9
120799,COCC1CN1CC#N,6.0057,77.8,-0.2458,0.0321,0.2779,0.157962,33.955,-419.167832,-419.15811,-419.157166,-419.203446,9
120800,COCC1NC1CC#C,1.478,83.33,-0.2482,0.0536,0.3018,0.16847,36.274,-403.07072,-403.060438,-403.059494,-403.107187,9
120801,COCC1NC1CC#N,4.4571,78.16,-0.2646,0.0328,0.2975,0.158255,34.146,-419.179175,-419.169271,-419.168327,-419.215498,9
120802,COCC1OC1CC#C,2.6256,79.59,-0.2591,0.0463,0.3054,0.155457,35.584,-422.952352,-422.942118,-422.941174,-422.988999,9
120803,COCC1OC1CC#N,5.285,74.47,-0.2708,0.0246,0.2953,0.145217,33.483,-439.059486,-439.049629,-439.048685,-439.095969,9
120804,OCCC1CC1CC#C,1.8072,85.67,-0.256,0.0579,0.3139,0.180268,37.622,-387.036174,-387.025754,-387.02481,-387.072563,9
120805,OCCC1CC1CC#N,4.7769,80.48,-0.2734,0.0379,0.3114,0.170094,35.471,-403.145244,-403.13521,-403.134266,-403.181475,9
120806,OCCC1CN1CC#C,1.5205,81.08,-0.2286,0.0393,0.2678,0.168526,36.649,-403.066233,-403.056032,-403.055088,-403.102178,9
120807,OCCC1CN1CC#N,5.3813,77.52,-0.2512,0.0259,0.2771,0.15804,34.577,-419.174034,-419.164127,-419.163182,-419.210221,9
120808,OCCC1NC1CC#C,2.265,82.48,-0.2464,0.0573,0.3037,0.168931,36.772,-403.079741,-403.069427,-403.068483,-403.116307,9
120809,OCCC1NC1CC#N,4.912,77.32,-0.2659,0.0368,0.3027,0.158736,34.627,-419.188503,-419.178579,-419.177634,-419.22489,9
120810,OCCC1OC1CC#C,1.4129,78.77,-0.2601,0.0507,0.3109,0.156121,36.011,-422.962348,-422.952139,-422.951195,-422.998885,9
120811,OCCC1OC1CC#N,4.8171,73.67,-0.2782,0.029,0.3073,0.145885,33.901,-439.069842,-439.060014,-439.05907,-439.106191,9
120812,OCCN1CC1CC#C,2.9126,81.77,-0.2408,0.0446,0.2854,0.169125,35.965,-403.074447,-403.064659,-403.063715,-403.110005,9
120813,OCCN1CC1CC#N,5.0013,76.86,-0.2537,0.0235,0.2772,0.158805,33.942,-419.181576,-419.172122,-419.171178,-419.217083,9
120814,CCCC1CC1CC=O,3.0155,88.3,-0.2434,-0.0179,0.2256,0.203669,37.652,-388.294675,-388.284054,-388.28311,-388.331869,9
120815,CCCC1CC1NC=O,3.4223,83.73,-0.2455,0.0276,0.2731,0.193359,36.812,-404.367363,-404.357079,-404.356134,-404.403827,9
120816,CCCC1CC1OC=O,3.9074,80.98,-0.2735,0.0033,0.2768,0.180415,35.789,-424.238683,-424.228499,-424.227555,-424.275253,9
120817,CCCC1CN1CC=O,3.1482,84.52,-0.2378,-0.0217,0.216,0.191532,36.833,-404.327767,-404.317264,-404.31632,-404.364865,9
120818,CCCC1NC1CC=O,3.2642,85.05,-0.2391,-0.0186,0.2206,0.192344,36.807,-404.338704,-404.328193,-404.327249,-404.376125,9
120819,CCCC1OC1CC=O,3.2038,81.28,-0.2505,-0.0256,0.225,0.179491,36.106,-424.221171,-424.210743,-424.209799,-424.258481,9
120820,CCCN1CC1CC=O,2.3293,84.06,-0.2313,-0.0241,0.2072,0.191681,36.771,-404.328209,-404.317788,-404.316844,-404.365177,9
120821,CCOC1CC1CC=O,3.8328,81.55,-0.2407,-0.0155,0.2252,0.17941,36.124,-424.214348,-424.204012,-424.203068,-424.25131,9
120822,CCOC1CC1NC=O,4.5633,79.26,-0.2362,0.0347,0.2709,0.169156,35.277,-440.286678,-440.276644,-440.2757,-440.323228,9
120823,CCOC1CC1OC=N,2.963,79.12,-0.2495,0.0204,0.2699,0.168532,35.182,-440.250762,-440.240738,-440.239794,-440.287064,9
120824,CCOC1CC1OC=O,3.7073,74.27,-0.256,0.0018,0.2578,0.156275,34.208,-460.153719,-460.143877,-460.142933,-460.189836,9
120825,COCC1CC1CC=O,2.4317,81.76,-0.2466,-0.0215,0.2251,0.179793,35.889,-424.206359,-424.195937,-424.194993,-424.243586,9
120826,COCC1CC1NC=O,3.0977,77.16,-0.2447,0.023,0.2677,0.169558,35.028,-440.279383,-440.269311,-440.268367,-440.315816,9
120827,COCC1CC1OC=N,2.2837,79.38,-0.2516,0.0187,0.2703,0.168825,34.994,-440.247664,-440.237512,-440.236568,-440.284425,9
120828,COCC1CC1OC=O,2.927,74.46,-0.2576,-0.0001,0.2575,0.156579,34.018,-460.150392,-460.140421,-460.139477,-460.186962,9
120829,COCC1CN1CC=O,3.9484,77.56,-0.2356,-0.0169,0.2188,0.167786,35.024,-440.240408,-440.230205,-440.229261,-440.277112,9
120830,COCC1NC1CC=O,2.6474,78.4,-0.2429,-0.0222,0.2207,0.168499,35.043,-440.249356,-440.239086,-440.238142,-440.286472,9
120831,COCC1OC1CC=O,3.1696,74.59,-0.2536,-0.0292,0.2244,0.155437,34.402,-460.130836,-460.120594,-460.11965,-460.168215,9
120832,OCCC1CC1CC=O,3.9318,80.94,-0.2444,-0.0185,0.2259,0.180246,36.375,-424.214706,-424.204294,-424.20335,-424.251776,9
120833,OCCC1CC1NC=O,4.1197,76.67,-0.2464,0.0278,0.2742,0.169838,35.592,-440.287207,-440.277087,-440.276142,-440.323827,9
120834,OCCC1CC1OC=N,4.5169,78.72,-0.2576,0.0211,0.2787,0.169179,35.51,-440.255245,-440.245082,-440.244138,-440.291853,9
120835,OCCC1CC1OC=O,5.1271,73.75,-0.2692,0.0024,0.2716,0.156937,34.531,-460.158165,-460.148182,-460.147238,-460.194591,9
120836,OCCC1CN1CC=O,3.9404,77.3,-0.2402,-0.0224,0.2179,0.168065,35.572,-440.247398,-440.237097,-440.236153,-440.284368,9
120837,OCCC1NC1CC=O,4.0197,77.69,-0.2407,-0.0194,0.2213,0.168917,35.542,-440.258466,-440.248158,-440.247213,-440.295743,9
120838,OCCC1OC1CC=O,3.3287,73.93,-0.2516,-0.0265,0.2251,0.156036,34.836,-460.140964,-460.130739,-460.129795,-460.178224,9
120839,OCCN1CC1CC=O,3.841,76.95,-0.2448,-0.0305,0.2143,0.16897,34.837,-440.251977,-440.242153,-440.241209,-440.288286,9
120840,CCCC1CC1CCC,0.0967,97.85,-0.2599,0.091,0.3508,0.251004,41.447,-353.560315,-353.548911,-353.547967,-353.597941,9
120841,CCCC1CC1CCO,1.3267,90.55,-0.2607,0.0813,0.342,0.227591,40.179,-389.480546,-389.469355,-389.468411,-389.51802,9
120842,CCCC1CC1COC,1.0052,91.45,-0.2478,0.0885,0.3363,0.227212,39.648,-389.472496,-389.461325,-389.46038,-389.510038,9
120843,CCCC1CC1OCC,0.945,91.19,-0.2398,0.091,0.3308,0.226892,39.875,-389.479663,-389.46857,-389.467626,-389.516969,9
120844,CCCC1CN1CCO,2.1163,87.16,-0.2273,0.0858,0.3131,0.216129,38.905,-405.516844,-405.506015,-405.505071,-405.554178,9
120845,CCCC1NC1COC,1.299,88.13,-0.244,0.0796,0.3236,0.215888,38.813,-405.51591,-405.504869,-405.503925,-405.553439,9
120846,CCCC1OC1CCC,1.5665,90.98,-0.2559,0.0939,0.3498,0.227074,39.805,-389.488436,-389.477286,-389.476342,-389.525944,9
120847,CCCC1OC1CCO,0.7518,83.65,-0.2592,0.0786,0.3378,0.203651,38.535,-425.408389,-425.397456,-425.396512,-425.445747,9
120848,CCCC1OC1COC,2.4334,84.39,-0.2536,0.0853,0.3389,0.202964,38.119,-425.398696,-425.387723,-425.386779,-425.436301,9
120849,CCCN1CC1CCO,0.7578,87.27,-0.222,0.0769,0.299,0.215784,39.239,-405.514654,-405.503688,-405.502743,-405.551792,9
120850,CCCN1CC1COC,1.9222,87.68,-0.2172,0.0799,0.2971,0.215533,38.669,-405.506757,-405.495837,-405.494893,-405.543706,9
120851,CCOC1CC1CCO,1.9642,83.94,-0.2415,0.0822,0.3237,0.203452,38.615,-425.399642,-425.388748,-425.387804,-425.436834,9
120852,CCOC1CC1COC,1.0548,84.68,-0.2418,0.0903,0.332,0.203075,38.094,-425.391968,-425.381081,-425.380137,-425.429314,9
120853,CCOC1CC1OCC,1.3238,84.34,-0.2321,0.0853,0.3175,0.202737,38.317,-425.394882,-425.384084,-425.38314,-425.431904,9
120854,COCC1CC1CCO,1.019,84.13,-0.2483,0.0789,0.3273,0.203802,38.381,-425.392682,-425.381726,-425.380782,-425.430053,9
120855,COCC1CC1COC,1.8136,85.07,-0.2486,0.0853,0.3339,0.203355,37.873,-425.384524,-425.373575,-425.372631,-425.421986,9
120856,COCC1CN1CCO,3.0294,80.18,-0.2253,0.0741,0.2994,0.192535,37.038,-441.428628,-441.418142,-441.417197,-441.465688,9
120857,COCC1NC1CCO,1.3306,80.8,-0.2473,0.0769,0.3243,0.192527,37.532,-441.435789,-441.424983,-441.424039,-441.473058,9
120858,COCC1NC1COC,1.8039,81.66,-0.2489,0.0804,0.3293,0.192064,37.021,-441.426928,-441.416165,-441.415221,-441.464115,9
120859,COCC1OC1CCO,1.3466,77.07,-0.255,0.0751,0.3301,0.179544,36.851,-461.318627,-461.307858,-461.306914,-461.35614,9
120860,COCC1OC1COC,3.3514,77.89,-0.2577,0.0804,0.338,0.179023,36.361,-461.308655,-461.297928,-461.296984,-461.346006,9
120861,OCCC1CC1CCO,2.4267,83.24,-0.2607,0.08,0.3407,0.204163,38.914,-425.40064,-425.38966,-425.388716,-425.437951,9
120862,OCCC1CN1CCO,2.6211,79.89,-0.2296,0.074,0.3036,0.192705,37.647,-441.436558,-441.425942,-441.424997,-441.473689,9
120863,OCCC1NC1CCO,0.9086,79.49,-0.2431,0.0707,0.3138,0.193225,37.987,-441.445454,-441.434702,-441.433758,-441.482644,9
120864,OCCC1OC1CCO,1.344,76.33,-0.2626,0.0775,0.3401,0.180199,37.279,-461.328216,-461.317492,-461.316547,-461.365407,9
120865,CC12CC(CCO)C1N2,2.6788,83.05,-0.2464,0.0774,0.3237,0.1937,36.111,-404.307245,-404.29755,-404.296606,-404.342077,9
120866,CC12CC(CCO)C1O2,2.9649,79.47,-0.2447,0.0804,0.3251,0.180651,35.636,-424.189895,-424.180228,-424.179284,-424.224742,9
120867,CC12CC1C(CCO)C2,1.5139,86.64,-0.243,0.0816,0.3247,0.205003,37.006,-388.262537,-388.252684,-388.25174,-388.297479,9
120868,CC12CC1C(CCO)O2,2.3848,79.32,-0.2326,0.0781,0.3107,0.180944,35.622,-424.185796,-424.176234,-424.17529,-424.22045,9
120869,CC12CN1C(CCO)C2,0.6275,82.78,-0.2259,0.0814,0.3073,0.193422,36.201,-404.303625,-404.293925,-404.292981,-404.338409,9
120870,CCCC1CC2(C)CC12,0.3104,93.95,-0.2403,0.0883,0.3286,0.228396,38.29,-352.342602,-352.332535,-352.331591,-352.377684,9
120871,CCCC1CC2(C)OC12,1.7897,86.73,-0.2421,0.0905,0.3326,0.204086,36.909,-388.270234,-388.260358,-388.259414,-388.305218,9
120872,CCCC1CC2(O)CC12,1.1003,86.27,-0.2452,0.0826,0.3277,0.204747,37.17,-388.26488,-388.255099,-388.254155,-388.299682,9
120873,CCCC1OC2(C)CC12,1.417,86.95,-0.2273,0.0897,0.317,0.204217,36.917,-388.265756,-388.255934,-388.25499,-388.300629,9
120874,CCCN1CC2(O)CC12,1.8828,83.59,-0.2028,0.0783,0.2811,0.192791,36.366,-404.297089,-404.287442,-404.286498,-404.33172,9
120875,CCOC1CC2(C)CC12,1.0336,87.66,-0.2392,0.0881,0.3272,0.204414,36.675,-388.265684,-388.255888,-388.254944,-388.300654,9
120876,CCOC1CC2(C)NC12,2.1515,84.49,-0.2213,0.0786,0.2999,0.19286,35.952,-404.302321,-404.292639,-404.291695,-404.337249,9
120877,CCOC1CC2(C)OC12,2.58,80.54,-0.2425,0.0832,0.3258,0.179945,35.325,-424.188211,-424.178579,-424.177634,-424.223153,9
120878,CCOC1CC2(O)CC12,1.2791,79.96,-0.2409,0.0806,0.3215,0.180775,35.545,-424.187472,-424.177972,-424.177028,-424.22213,9
120879,COCC1CC2(C)CC12,0.79,87.52,-0.2435,0.0898,0.3333,0.204706,36.475,-388.255764,-388.245946,-388.245002,-388.29071,9
120880,COCC1CC2(C)CN12,1.5397,83.64,-0.2273,0.0859,0.3131,0.193,35.731,-404.294721,-404.284991,-404.284047,-404.329666,9
120881,COCC1CC2(C)NC12,1.5762,84.19,-0.221,0.0808,0.3017,0.19335,35.705,-404.296881,-404.287212,-404.286268,-404.331706,9
120882,COCC1CC2(C)OC12,1.0236,80.22,-0.2445,0.0923,0.3369,0.180378,35.096,-424.18321100000003,-424.173585,-424.172641,-424.218085,9
120883,COCC1CC2(O)CC12,1.7325,79.87,-0.2482,0.082,0.3302,0.18101,35.378,-424.177992,-424.168445,-424.167501,-424.212682,9
120884,COCC1OC2(C)CC12,1.0372,80.26,-0.2307,0.0742,0.3049,0.180537,35.064,-424.176371,-424.166804,-424.16586,-424.211164,9
120885,OCCC1CC2(O)CC12,1.4026,79.02,-0.2477,0.0797,0.3275,0.181353,35.886,-424.184825,-424.175258,-424.174313,-424.219486,9
120886,OCCN1CC2(O)CC12,1.492,76.09,-0.2203,0.0675,0.2878,0.170311,34.2,-440.222037,-440.213118,-440.212174,-440.255885,9
120887,CCCC1CC2(C1)CC2,0.2141,94.69,-0.2591,0.0882,0.3473,0.228565,37.859,-352.341629,-352.331661,-352.330717,-352.377128,9
120888,CCCC1CC2(CC2)O1,1.4313,87.37,-0.2226,0.0847,0.3074,0.204562,36.391,-388.26876,-388.25906,-388.258116,-388.304138,9
120889,CCCC1CC2(CO2)C1,1.9512,87.18,-0.2563,0.0771,0.3334,0.204659,36.192,-388.268455,-388.258788,-388.257844,-388.30363,9
120890,CCCN1CC2(C1)CO2,2.249,84.63,-0.2146,0.0833,0.2979,0.192763,35.239,-404.300486,-404.290931,-404.289987,-404.33546,9
120891,CCOC1CC2(C1)CC2,0.9355,88.27,-0.2415,0.0845,0.3261,0.204531,36.317,-388.262999,-388.253296,-388.252352,-388.298283,9
120892,CCOC1CC2(CN2)C1,2.424,84.59,-0.2394,0.0785,0.3178,0.193373,35.382,-404.305291,-404.295787,-404.294843,-404.34032,9
120893,CCOC1CC2(CO2)C1,2.4052,80.73,-0.2508,0.0709,0.3218,0.180551,34.672,-424.188956,-424.179552,-424.178608,-424.223938,9
120894,COCC1CC2(C1)CC2,0.9538,88.2,-0.2506,0.0904,0.341,0.204845,36.03,-388.254762,-388.245035,-388.244091,-388.290211,9
120895,COCC1CC2(CC2)O1,1.2418,80.43,-0.2266,0.0745,0.301,0.18079,34.606,-424.179555,-424.170068,-424.169123,-424.214878,9
120896,COCC1CC2(CO2)C1,1.792,80.75,-0.2557,0.0776,0.3334,0.180881,34.384,-424.181564,-424.172134,-424.17119,-424.216677,9
120897,C1CC12CC(C2)CCO,1.3679,87.32,-0.2604,0.0799,0.3403,0.205155,36.581,-388.261547,-388.251798,-388.250854,-388.296846,9
120898,OCCC1CC2(CC2)O1,2.1329,79.72,-0.2276,0.0772,0.3048,0.18126,35.119,-424.188741,-424.179286,-424.178342,-424.223906,9
120899,OCCC1CC2(CO2)C1,2.7006,79.83,-0.258,0.0728,0.3308,0.181219,34.929,-424.188233,-424.178774,-424.17783,-424.223259,9
120900,C1C2(N1)CN(C2)CCO,0.777,80.68,-0.2167,0.062,0.2786,0.182599,34.436,-420.338373,-420.329111,-420.328167,-420.373233,9
120901,C1C2(CN1CCO)CO2,1.7166,76.94,-0.2206,0.0614,0.282,0.16973,33.758,-440.221309,-440.212136,-440.211192,-440.256121,9
120902,CC1C2C(CCO)CN12,1.5374,82.09,-0.2239,0.0734,0.2973,0.193907,35.743,-404.292076,-404.282418,-404.281474,-404.327135,9
120903,CC1C2CC(CCO)C12,1.3908,85.88,-0.2478,0.0815,0.3293,0.205584,36.563,-388.254253,-388.24453,-388.243586,-388.289207,9
120904,CC1C2CC(CCO)N12,0.5248,82.1,-0.2219,0.0808,0.3027,0.194151,35.679,-404.292558,-404.283049,-404.282105,-404.327234,9
120905,CC1C2OC(CCO)C12,0.9913,78.83,-0.2337,0.0801,0.3139,0.181582,34.977,-424.175293,-424.165888,-424.164944,-424.209903,9
120906,CCCC1CC2C(C)C12,0.2068,93.1,-0.2451,0.0832,0.3283,0.228981,37.85,-352.334287,-352.324345,-352.323401,-352.369388,9
120907,CCCC1CC2C(O)C12,1.4964,85.89,-0.2442,0.0764,0.3205,0.205593,36.472,-388.261838,-388.252247,-388.251303,-388.296427,9
120908,CCCC1OC2C(C)C12,1.572,85.81,-0.2306,0.0783,0.3088,0.204954,36.266,-388.254909,-388.24524,-388.244296,-388.289873,9
120909,CCCC1OC2C(O)C12,1.6028,78.4,-0.233,0.0672,0.3003,0.181747,34.595,-424.18133,-424.172191,-424.171247,-424.215618,9
120910,CCOC1CC2C(C)C12,0.9812,86.76,-0.2415,0.0827,0.3242,0.204927,36.255,-388.259854,-388.250151,-388.249206,-388.294773,9
120911,CCOC1CC2C(O)C12,2.5275,78.98,-0.2372,0.0743,0.3115,0.182041,34.452,-424.188611,-424.179523,-424.178579,-424.222756,9
120912,CCOC1CC2C1N2C,1.7786,83.91,-0.2291,0.0861,0.3153,0.192848,35.386,-404.290063,-404.28049,-404.279546,-404.324898,9
120913,CCOC1CN2C(C)C12,1.7139,82.99,-0.2281,0.0701,0.2982,0.193366,35.359,-404.296687,-404.287125,-404.286181,-404.331552,9
120914,CN1C2CC(CCO)C12,2.1156,82.69,-0.2277,0.0788,0.3065,0.193726,35.64,-404.287361,-404.277823,-404.276879,-404.322069,9
120915,COCC1CC2C(C)C12,0.8875,86.78,-0.2476,0.0851,0.3327,0.205234,36.05,-388.247648,-388.237933,-388.236989,-388.282687,9
120916,COCC1CC2C(C)N12,1.8057,83.08,-0.2236,0.0807,0.3042,0.193522,35.278,-404.284483,-404.274891,-404.273946,-404.319442,9
120917,COCC1CC2C(O)C12,1.382,79.46,-0.2424,0.0757,0.3181,0.181807,34.702,-424.175644,-424.166263,-424.165319,-424.21022,9
120918,COCC1OC2C(C)C12,1.2145,79.34,-0.2347,0.0717,0.3064,0.181187,34.472,-424.165795,-424.156366,-424.155422,-424.20068,9
120919,COCC1OC2C(O)C12,0.645,71.64,-0.2364,0.0555,0.2919,0.157932,32.87,-460.091377,-460.082397,-460.081453,-460.125784,9
120920,OCCC1CC2C(O)C12,3.1919,77.73,-0.2205,0.058,0.2786,0.183167,34.463,-424.181111,-424.172224,-424.171279,-424.214537,9
120921,OCCC1OC2C(O)C12,1.8165,70.86,-0.2389,0.0607,0.2995,0.158387,33.337,-460.101118,-460.092208,-460.091263,-460.135247,9
120922,CC12CC1CC2CCO,1.4061,86.15,-0.243,0.0816,0.3246,0.204957,37.05,-388.262461,-388.252586,-388.251642,-388.297444,9
120923,CC12CC1OC2CCO,2.357,78.81,-0.2329,0.0754,0.3083,0.180955,35.577,-424.181603,-424.172005,-424.171061,-424.216361,9
120924,CC12CN1CC2CCO,1.6762,82.18,-0.2274,0.0765,0.3039,0.193459,36.116,-404.301838,-404.292103,-404.291159,-404.336757,9
120925,CC12NC1CC2CCO,2.356,82.95,-0.2203,0.0782,0.2985,0.193641,36.246,-404.303322,-404.293616,-404.292672,-404.338111,9
120926,CC12OC1CC2CCO,2.8454,78.97,-0.2448,0.0801,0.3249,0.180685,35.634,-424.189754,-424.180089,-424.179145,-424.224588,9
120927,CCCC1CC2CC12C,0.3153,93.38,-0.2403,0.0867,0.327,0.228387,38.318,-352.342445,-352.33236,-352.331416,-352.377568,9
120928,CCCC1CC2CC12O,1.1272,85.94,-0.2423,0.0805,0.3228,0.204737,37.203,-388.265518,-388.255697,-388.254752,-388.300396,9
120929,CCCC1CC2OC12C,1.7964,86.15,-0.2423,0.088,0.3302,0.204162,36.887,-388.269999,-388.260139,-388.259195,-388.304948,9
120930,CCCC1OC2CC12C,1.6536,86.4,-0.2276,0.0836,0.3112,0.20426,36.856,-388.261529,-388.251682,-388.250738,-388.296483,9
120931,CCCC1OC2CC12O,2.0953,79.1,-0.2286,0.0723,0.301,0.180623,35.716,-424.182672,-424.173142,-424.172197,-424.217292,9
120932,CCOC1CC2CC12C,0.9059,87.17,-0.2388,0.0869,0.3258,0.204363,36.731,-388.2657,-388.255857,-388.254912,-388.300725,9
120933,CCOC1CC2CC12O,0.9111,79.71,-0.2441,0.085,0.3291,0.180774,35.562,-424.188608,-424.179075,-424.17813,-424.223357,9
120934,CCOC1CC2NC12C,2.019,83.99,-0.2212,0.0779,0.299,0.192823,35.992,-404.302438,-404.29272,-404.291776,-404.337423,9
120935,CCOC1CC2OC12C,2.4655,80.05,-0.2432,0.0815,0.3247,0.17987,35.383,-424.188401,-424.178711,-424.177767,-424.223484,9
120936,CCOC1CN2CC12C,1.6549,83.33,-0.2278,0.0772,0.305,0.192791,35.834,-404.303993,-404.294278,-404.293334,-404.33897,9
120937,COCC1CC2CC12C,0.9235,86.99,-0.2434,0.0872,0.3306,0.204661,36.509,-388.255457,-388.245619,-388.244675,-388.290479,9
120938,COCC1CC2CC12O,2.0096,79.62,-0.2463,0.0776,0.3238,0.180942,35.414,-424.178226,-424.168633,-424.167688,-424.213045,9
120939,COCC1CC2NC12C,1.6776,83.69,-0.2212,0.0782,0.2995,0.193314,35.732,-404.296631,-404.286941,-404.285996,-404.331506,9
120940,COCC1CC2OC12C,1.2291,79.7,-0.2451,0.0892,0.3342,0.180395,35.104,-424.1829,-424.173273,-424.172329,-424.217748,9
120941,COCC1OC2CC12C,1.3388,79.33,-0.2307,0.0703,0.301,0.180498,35.055,-424.172426,-424.162807,-424.161863,-424.207401,9
120942,COCC1OC2CC12O,2.3097,72.05,-0.2347,0.0616,0.2963,0.156886,33.874,-460.093698,-460.08441,-460.083466,-460.128362,9
120943,OCCC1CC2CC12O,0.8779,78.75,-0.2453,0.077,0.3223,0.181337,35.916,-424.185612,-424.176013,-424.175069,-424.220318,9
120944,OCCC1OC2CC12O,0.7959,71.82,-0.2313,0.0709,0.3022,0.157177,34.454,-460.102654,-460.093322,-460.092378,-460.13718,9
120945,CCCC1CC2CC1C2,0.0633,92.76,-0.2867,0.0891,0.3758,0.231509,35.06,-352.357248,-352.348427,-352.347483,-352.390922,9
120946,CCCC1CC2CC1O2,1.6375,85.33,-0.2417,0.0911,0.3329,0.207241,33.785,-388.278954,-388.27026,-388.269315,-388.312693,9
120947,CCCC1OC2CC1C2,1.4457,85.96,-0.2347,0.0948,0.3296,0.207118,33.801,-388.2785,-388.269848,-388.268904,-388.312218,9
120948,CCOC1CC2CC1C2,0.8588,86.46,-0.2425,0.0926,0.3351,0.207391,33.529,-388.280038,-388.271435,-388.270491,-388.313734,9
120949,CCOC1CC2CC1O2,2.4335,79.1,-0.2374,0.09,0.3273,0.182973,32.299,-424.197284,-424.188823,-424.187878,-424.230897,9
120950,CCOC1OC2CC1C2,0.7813,79.39,-0.2452,0.101,0.3463,0.183387,32.087,-424.207512,-424.199172,-424.198228,-424.240982,9
120951,COCC1CC2CC1C2,0.9358,86.34,-0.2497,0.0891,0.3388,0.207708,33.285,-388.270829,-388.262219,-388.261275,-388.304497,9
120952,COCC1CC2CC1O2,0.9209,78.83,-0.2432,0.0899,0.3331,0.18352,31.985,-424.192496,-424.184053,-424.183109,-424.226066,9
120953,COCC1OC2CC1C2,1.2078,79.17,-0.2385,0.0838,0.3223,0.183334,32.019,-424.19029,-424.181856,-424.180912,-424.224017,9
120954,OCCC1CC2CC1C2,1.3303,85.47,-0.2612,0.0816,0.3429,0.208093,33.79,-388.277319,-388.268701,-388.267756,-388.310892,9
120955,OCCC1CC2CC1O2,2.8225,78.08,-0.2439,0.0804,0.3243,0.183791,32.522,-424.198707,-424.190221,-424.189276,-424.232304,9
120956,OCCC1OC2CC1C2,1.0015,78.58,-0.2378,0.0834,0.3212,0.183744,32.525,-424.1986,-424.19016,-424.189216,-424.232166,9
120957,CCCC1CC2CC2C1,0.2777,92.52,-0.2573,0.0812,0.3385,0.230465,36.342,-352.365505,-352.356091,-352.355146,-352.400219,9
120958,CCCC1CC2CC2O1,1.3113,86.03,-0.2332,0.0878,0.3211,0.206231,34.909,-388.289071,-388.279897,-388.278953,-388.323612,9
120959,CCCC1CC2OC2C1,1.812,84.93,-0.2544,0.0895,0.3439,0.206678,34.622,-388.295971,-388.286918,-388.285974,-388.330142,9
120960,CCCC1OC2CC2O1,0.8797,79.01,-0.2436,0.0942,0.3378,0.182037,33.41,-424.212459,-424.203566,-424.202622,-424.24668,9
120961,CCOC1CC2CC2C1,1.0645,85.84,-0.2441,0.0829,0.3269,0.20679,34.602,-388.29106,-388.28208,-388.281136,-388.325136,9
120962,CCOC1CC2CC2O1,0.4986,78.53,-0.2385,0.0901,0.3286,0.182909,33.009,-424.220003,-424.211319,-424.210375,-424.253883,9
120963,CCOC1CC2CN2C1,1.7174,82.31,-0.218,0.0835,0.3015,0.195163,33.654,-404.327422,-404.318604,-404.31766,-404.36132,9
120964,CCOC1CC2NC2C1,2.1934,83.0,-0.2373,0.0721,0.3094,0.195065,33.985,-404.328412,-404.319358,-404.318414,-404.363239,9
120965,CCOC1CC2OC2C1,2.4792,78.86,-0.2418,0.086,0.3277,0.182306,33.123,-424.215412,-424.206577,-424.205632,-424.249582,9
120966,COCC1CC2CC2C1,0.7843,85.65,-0.2504,0.0846,0.335,0.207032,34.474,-388.280315,-388.271214,-388.27027,-388.314543,9
120967,COCC1CC2CC2O1,1.0677,78.6,-0.2294,0.0867,0.3161,0.182457,33.198,-424.200219,-424.191209,-424.190265,-424.234875,9
120968,COCC1CC2OC2C1,1.1968,78.41,-0.2467,0.0935,0.3403,0.183049,32.78,-424.211479,-424.202719,-424.201775,-424.245337,9
120969,COCC1OC2CC2O1,0.3952,71.81,-0.2306,0.0883,0.3188,0.158057,31.6,-460.121164,-460.112441,-460.111496,-460.155536,9
120970,OCCC1CC2CC2C1,1.4969,85.25,-0.2597,0.0791,0.3389,0.207066,35.07,-388.28555,-388.276352,-388.275408,-388.320078,9
120971,OCCC1CC2CC2O1,1.3548,78.69,-0.236,0.0821,0.3181,0.182825,33.655,-424.209152,-424.200183,-424.199239,-424.243538,9
120972,OCCC1CC2CN2C1,1.5191,81.26,-0.2241,0.0756,0.2998,0.195694,34.07,-404.321843,-404.312821,-404.311877,-404.356117,9
120973,OCCC1CC2OC2C1,2.8723,77.74,-0.2559,0.0805,0.3364,0.183203,33.359,-424.215543,-424.206682,-424.205737,-424.249661,9
120974,OCCC1OC2CC2O1,2.0851,71.48,-0.2485,0.0781,0.3266,0.158714,32.125,-460.132084,-460.123444,-460.1225,-460.166088,9
120975,OCCN1CC2OC2C1,2.5417,74.75,-0.2238,0.0866,0.3104,0.172232,31.702,-440.251979,-440.243673,-440.242729,-440.285513,9
120976,CCCC1CC2CCC12,0.1622,92.76,-0.2587,0.0809,0.3396,0.229793,36.304,-352.337946,-352.32843,-352.327486,-352.373032,9
120977,CCCC1CC2COC12,1.6647,85.61,-0.2387,0.0745,0.3132,0.206087,34.501,-388.262537,-388.253344,-388.2524,-388.297218,9
120978,CCCC1CC2OCC12,1.827,85.43,-0.2374,0.0788,0.3163,0.206093,34.529,-388.260612,-388.251389,-388.250445,-388.295631,9
120979,CCCC1OC2CCC12,1.5278,85.84,-0.2359,0.0809,0.3168,0.206042,34.673,-388.266219,-388.25703,-388.256085,-388.300861,9
120980,CCCC1OC2COC12,1.065,78.77,-0.2455,0.0627,0.3082,0.182186,32.901,-424.187762,-424.178881,-424.177937,-424.222132,9
120981,CCCN1CC2OCC12,2.0398,83.62,-0.2114,0.0759,0.2873,0.194052,33.767,-404.296585,-404.287525,-404.28658,-404.330953,9
120982,CCOC1CC2CCC12,0.9164,86.33,-0.2406,0.0789,0.3195,0.205937,34.663,-388.2614,-388.252208,-388.251264,-388.296066,9
120983,CCOC1CC2COC12,2.5115,79.56,-0.2396,0.067,0.3066,0.181973,32.916,-424.179446,-424.170483,-424.169539,-424.214121,9
120984,CCOC1CC2OCC12,2.1879,79.05,-0.2373,0.0741,0.3114,0.182098,32.972,-424.183137,-424.174219,-424.173275,-424.217638,9
120985,CCOC1CN2CCC12,1.5216,82.52,-0.2091,0.0694,0.2785,0.194391,33.615,-404.294662,-404.28558,-404.284636,-404.329659,9
120986,COCC1CC2CCC12,0.9077,86.29,-0.2496,0.0821,0.3317,0.206064,34.501,-388.250723,-388.241441,-388.240496,-388.285748,9
120987,COCC1CC2COC12,0.7569,79.05,-0.2413,0.0721,0.3133,0.182368,32.7,-424.175507,-424.166538,-424.165594,-424.210161,9
120988,COCC1CC2OCC12,1.7107,79.0,-0.2402,0.0772,0.3174,0.18237,32.718,-424.173203,-424.164229,-424.163285,-424.208096,9
120989,COCC1NC2COC12,1.8678,75.71,-0.2288,0.068,0.2968,0.171028,32.122,-440.21545,-440.206675,-440.20573,-440.249762,9
120990,COCC1OC2CCC12,2.3293,79.26,-0.2375,0.075,0.3124,0.182135,32.905,-424.176146,-424.167185,-424.166241,-424.21071,9
120991,COCC1OC2COC12,0.4553,71.95,-0.2485,0.0536,0.3021,0.158479,31.104,-460.098306,-460.089659,-460.088715,-460.132635,9
120992,OCCC1CC2CCC12,1.3797,85.5,-0.2606,0.0789,0.3396,0.206408,35.017,-388.257994,-388.248698,-388.247753,-388.292925,9
120993,OCCC1CC2COC12,2.9518,78.41,-0.2405,0.0728,0.3133,0.182636,33.225,-424.182214,-424.173225,-424.17228,-424.216805,9
120994,OCCC1CC2OCC12,2.4971,78.22,-0.2387,0.0751,0.3138,0.182676,33.258,-424.180486,-424.171478,-424.170534,-424.215317,9
120995,OCCC1NC2COC12,2.8326,74.96,-0.23,0.0689,0.299,0.171535,32.57,-440.223818,-440.215085,-440.214141,-440.257919,9
120996,OCCC1OC2CCC12,2.327,78.26,-0.2416,0.0729,0.3145,0.182719,33.406,-424.186378,-424.177428,-424.176484,-424.220833,9
120997,OCCC1OC2CNC12,3.4501,75.08,-0.2288,0.0712,0.3001,0.171409,32.699,-440.225466,-440.216684,-440.21574,-440.259651,9
120998,OCCC1OC2COC12,2.1616,71.27,-0.2507,0.0572,0.3079,0.158879,31.629,-460.10784,-460.099204,-460.09826,-460.141978,9
120999,OCCN1CC2OCC12,2.4453,76.32,-0.2089,0.0699,0.2788,0.17065,32.491,-440.217232,-440.208448,-440.207503,-440.251276,9
121000,CC1=CCC(CCO)C1,1.1796,88.71,-0.2254,0.0342,0.2597,0.205477,37.006,-388.309215,-388.29918,-388.298236,-388.344579,9
121001,CC1=NCC(CCO)O1,2.2114,76.61,-0.2406,0.0311,0.2717,0.170446,34.359,-440.309272,-440.299569,-440.298625,-440.344934,9
121002,CCCC1CC=C(C)C1,0.2125,96.02,-0.2236,0.036,0.2596,0.228924,38.255,-352.389167,-352.378931,-352.377987,-352.424672,9
121003,CCCC1CN=C(C)O1,1.4909,83.8,-0.238,0.0332,0.2712,0.193872,35.617,-404.389571,-404.379657,-404.378713,-404.425408,9
121004,CCOC1CC=C(C)C1,0.7326,89.71,-0.2272,0.0324,0.2596,0.204741,36.781,-388.309953,-388.299908,-388.298964,-388.34562,9
121005,CCOC1CN=C(C)O1,2.0795,77.45,-0.249,0.0299,0.2789,0.170034,33.946,-440.316977,-440.307451,-440.306507,-440.352223,9
121006,CCOC1CN=C(N)O1,2.3645,73.84,-0.224,0.059,0.2831,0.159761,33.423,-456.37257,-456.363403,-456.362459,-456.407253,9
121007,COCC1CC=C(C)C1,1.0663,89.07,-0.2239,0.0361,0.26,0.20518,36.411,-388.303389,-388.293424,-388.292479,-388.338825,9
121008,COCC1CN=C(C)O1,1.9476,77.13,-0.2407,0.031,0.2717,0.170109,33.851,-440.300783,-440.291094,-440.29015,-440.336432,9
121009,CCCC1CC=CC1=O,3.3152,85.4,-0.2332,-0.0435,0.1896,0.182617,34.089,-387.137928,-387.128661,-387.127716,-387.17291,9
121010,CCCN1CC=CC1=O,3.9861,82.32,-0.2343,-0.0251,0.2092,0.171513,33.134,-403.203626,-403.194493,-403.193549,-403.238613,9
121011,CCOC1CC=CC1=O,2.8242,79.19,-0.2217,-0.0504,0.1714,0.158502,32.621,-423.054123,-423.045093,-423.044149,-423.088914,9
121012,C[NH2+]C[C-]1NC=CC1=O,4.1711,84.98,-0.2123,-0.0622,0.1501,0.156791,37.125,-419.222005,-419.211007,-419.210063,-419.260304,9
121013,COCC1CC=CC1=O,2.7662,78.48,-0.2366,-0.0459,0.1908,0.159006,32.224,-423.050205,-423.041199,-423.040255,-423.085155,9
121014,OCCC1CC=CC1=O,3.6555,77.91,-0.2381,-0.0481,0.19,0.159362,32.823,-423.058542,-423.049532,-423.048588,-423.093144,9
121015,C1C=CC(=O)N1CCO,3.5782,75.07,-0.232,-0.0214,0.2106,0.148257,31.724,-439.126004,-439.117268,-439.116324,-439.160356,9
121016,CC1C=CCC1CCO,1.2863,86.84,-0.2362,0.0277,0.2639,0.205913,36.709,-388.300138,-388.290335,-388.289391,-388.335056,9
121017,CC1N=COC1CCO,0.6313,75.23,-0.2487,0.0209,0.2696,0.170987,34.017,-440.297614,-440.288144,-440.287199,-440.333207,9
121018,CCCC1CC=CC1C,0.1238,94.07,-0.2344,0.0293,0.2637,0.229302,37.988,-352.380028,-352.369995,-352.36905,-352.415171,9
121019,CCCC1CC=CC1O,1.6122,86.95,-0.2495,0.0124,0.262,0.205882,36.696,-388.307467,-388.297677,-388.296733,-388.342572,9
121020,CCCC1OC=NC1C,1.7742,82.67,-0.2437,0.0255,0.2692,0.194347,35.28,-404.377605,-404.3679,-404.366956,-404.413385,9
121021,CCOC1CC=CC1C,0.9028,87.78,-0.2374,0.0259,0.2633,0.205221,36.464,-388.302079,-388.292241,-388.291297,-388.337243,9
121022,CCOC1CC=CC1O,1.4805,80.49,-0.2443,0.0188,0.2632,0.182328,34.781,-424.229726,-424.220407,-424.219463,-424.264501,9
121023,CCOC1OC=NC1C,2.2503,76.27,-0.2539,0.0227,0.2766,0.170494,33.605,-440.30643,-440.297096,-440.296152,-440.34131,9
121024,COCC1CC=CC1C,0.8905,87.59,-0.2318,0.0288,0.2606,0.205747,36.094,-388.293436,-388.283765,-388.28282,-388.328198,9
121025,COCC1CC=CC1O,1.0637,80.56,-0.2492,0.0106,0.2599,0.182185,34.876,-424.221672,-424.212147,-424.211203,-424.256584,9
121026,COCC1OC=NC1C,2.1459,76.27,-0.2455,0.0239,0.2693,0.170464,33.492,-440.288024,-440.278553,-440.277609,-440.323814,9
121027,OCCC1CC=CC1O,2.7737,79.77,-0.2512,0.0109,0.2622,0.182454,35.418,-424.227335,-424.217764,-424.21682,-424.262278,9
121028,CCCC1CC(=O)CO1,2.0361,78.78,-0.2432,-0.0238,0.2194,0.181487,34.533,-424.258051,-424.248591,-424.247647,-424.293285,9
121029,CCCC1CCC(=N)O1,3.1779,83.87,-0.2523,0.0329,0.2852,0.19505,34.873,-404.387848,-404.378429,-404.377485,-404.422881,9
121030,CCCC1CCC(=O)C1,2.9218,86.47,-0.2341,-0.0115,0.2226,0.20552,36.13,-388.339885,-388.330178,-388.329234,-388.375137,9
121031,CCCC1CCC(=O)N1,3.9985,83.92,-0.2352,0.038,0.2732,0.19527,35.271,-404.412532,-404.402989,-404.402045,-404.447634,9
121032,CCCC1CCC(=O)O1,4.2191,78.9,-0.262,0.0171,0.2791,0.182877,33.933,-424.290486,-424.281205,-424.280261,-424.325441,9
121033,CCCC1CNC(=O)C1,3.9867,83.13,-0.235,0.0386,0.2736,0.195411,35.197,-404.409602,-404.400065,-404.399121,-404.444575,9
121034,CCCC1CNC(=O)N1,4.086,79.24,-0.2427,0.0625,0.3053,0.184543,34.486,-420.469046,-420.45976,-420.458815,-420.50367,9
121035,CCCC1CNC(=O)O1,4.7807,76.06,-0.2596,0.0544,0.314,0.171976,33.241,-440.350352,-440.341206,-440.340262,-440.385059,9
121036,CCCC1COC(=N)C1,3.4237,84.41,-0.2533,0.0335,0.2868,0.195092,34.856,-404.383577,-404.374123,-404.373179,-404.418515,9
121037,CCCC1COC(=N)O1,4.1888,76.87,-0.2516,0.0578,0.3094,0.17141,33.035,-440.317507,-440.308383,-440.307438,-440.3524,9
121038,CCCC1COC(=O)C1,4.6575,79.03,-0.2612,0.0169,0.2781,0.182949,33.902,-424.285953,-424.276659,-424.275714,-424.320797,9
121039,CCCC1COC(=O)N1,5.1479,75.45,-0.2585,0.0526,0.3111,0.172015,33.236,-440.347166,-440.338035,-440.33709,-440.381894,9
121040,CCCC1COC(=O)O1,5.2443,72.33,-0.2887,0.0431,0.3318,0.159494,31.924,-460.226238,-460.217268,-460.216324,-460.261056,9
121041,CCCC1OCC(=N)O1,2.2137,76.87,-0.2661,0.0224,0.2885,0.170847,33.355,-440.309991,-440.300743,-440.299799,-440.345058,9
121042,CCCC1OCC(=O)O1,2.9149,72.88,-0.2717,0.0046,0.2763,0.158618,32.414,-460.213027,-460.203958,-460.203013,-460.247833,9
121043,CCCN1CCC(=O)C1,2.4676,82.7,-0.2098,-0.0168,0.193,0.19391,35.238,-404.367742,-404.358196,-404.357252,-404.403026,9
121044,CCOC1CC(=O)CO1,2.4877,72.38,-0.2453,-0.0231,0.2222,0.157863,32.763,-460.188485,-460.179375,-460.178431,-460.223485,9
121045,CCOC1CCC(=N)O1,2.9028,77.3,-0.2606,0.0302,0.2908,0.171149,33.208,-440.316713,-440.307596,-440.306652,-440.351639,9
121046,CCOC1CCC(=O)C1,2.5009,80.09,-0.2366,-0.0163,0.2203,0.181391,34.644,-424.259921,-424.250432,-424.249487,-424.295149,9
121047,CCOC1CCC(=O)O1,3.6838,72.37,-0.2644,0.0136,0.278,0.158954,32.284,-460.219075,-460.210093,-460.209149,-460.253943,9
121048,CCOC1CNC(=O)C1,4.6417,76.73,-0.2371,0.0393,0.2764,0.171091,33.703,-440.328998,-440.319706,-440.318762,-440.364068,9
121049,CCOC1CNC(=O)O1,4.275,69.32,-0.2614,0.0556,0.317,0.147907,31.781,-476.277207,-476.268252,-476.267307,-476.311973,9
121050,CCOC1COC(=N)C1,3.9835,77.81,-0.2519,0.0325,0.2845,0.170795,33.288,-440.302649,-440.293491,-440.292547,-440.337592,9
121051,CCOC1COC(=N)O1,3.7713,70.59,-0.2547,0.056,0.3107,0.147516,31.367,-476.245018,-476.236193,-476.235249,-476.279822,9
121052,CCOC1COC(=O)C1,5.086,72.68,-0.2621,0.0161,0.2782,0.158721,32.307,-460.205081,-460.196106,-460.195162,-460.239864,9
121053,CCOC1COC(=O)O1,5.0013,65.68,-0.2875,0.0413,0.3289,0.13563,30.216,-496.153103,-496.14447,-496.143526,-496.187759,9
121054,COCC1CC(=O)CN1,2.9824,75.84,-0.2274,-0.017,0.2104,0.17065,33.516,-440.291931,-440.282684,-440.28174,-440.326808,9
121055,COCC1CC(=O)CO1,2.2466,72.28,-0.2451,-0.0245,0.2206,0.157715,32.779,-460.169956,-460.160722,-460.159777,-460.205046,9
121056,COCC1CCC(=N)O1,3.0463,77.36,-0.256,0.0312,0.2871,0.171277,33.11,-440.29973,-440.290545,-440.289601,-440.33459,9
121057,COCC1CCC(=O)C1,3.6183,79.99,-0.2345,-0.0117,0.2228,0.181678,34.362,-424.253549,-424.244071,-424.243127,-424.28871,9
121058,COCC1CCC(=O)N1,4.3523,76.51,-0.2352,0.0376,0.2728,0.171628,33.386,-440.32596,-440.316681,-440.315736,-440.360999,9
121059,COCC1CCC(=O)O1,4.0317,72.24,-0.2638,0.0149,0.2787,0.159122,32.164,-460.202267,-460.193232,-460.192288,-460.237004,9
121060,COCC1CNC(=O)C1,3.3693,76.2,-0.2369,0.038,0.2748,0.171752,33.329,-440.323693,-440.314446,-440.313502,-440.358559,9
121061,COCC1CNC(=O)N1,4.4784,72.66,-0.2439,0.0632,0.3071,0.160899,32.542,-456.383406,-456.374431,-456.373487,-456.417778,9
121062,COCC1CNC(=O)O1,4.4414,68.69,-0.2614,0.0519,0.3132,0.148206,31.546,-476.258996,-476.249989,-476.249045,-476.294021,9
121063,COCC1COC(=N)C1,2.8157,77.21,-0.2539,0.0315,0.2854,0.171456,32.958,-440.297379,-440.288252,-440.287308,-440.332115,9
121064,COCC1COC(=N)O1,4.0479,69.98,-0.2519,0.0554,0.3073,0.147674,31.337,-476.226893,-476.217964,-476.21702,-476.261784,9
121065,COCC1COC(=O)C1,4.1586,72.14,-0.2627,0.0153,0.2779,0.159256,32.032,-460.199806,-460.190822,-460.189878,-460.234467,9
121066,COCC1COC(=O)N1,5.3003,68.9,-0.2602,0.0522,0.3124,0.14838,31.285,-476.261215,-476.252397,-476.251453,-476.295692,9
121067,COCC1COC(=O)O1,5.0037,65.27,-0.279,0.0411,0.3202,0.135743,30.131,-496.137612,-496.128881,-496.127937,-496.172298,9
121068,COCC1OCC(=N)O1,3.2061,69.88,-0.2642,0.0284,0.2926,0.147188,31.407,-476.220893,-476.212015,-476.211071,-476.255431,9
121069,COCC1OCC(=O)O1,2.6282,64.27,-0.2585,0.0057,0.2642,0.135032,30.528,-496.121596,-496.112854,-496.11191,-496.155958,9
121070,OCCC1CC(=O)CO1,2.5529,71.56,-0.2447,-0.0251,0.2196,0.158095,33.256,-460.177796,-460.168556,-460.167612,-460.212857,9
121071,OCCC1CCC(=N)O1,2.6551,76.63,-0.2549,0.0309,0.2858,0.17159,33.626,-440.307621,-440.298405,-440.297461,-440.342506,9
121072,OCCC1CCC(=O)C1,2.3421,79.17,-0.2361,-0.0135,0.2226,0.182074,34.869,-424.259763,-424.250262,-424.249318,-424.29488,9
121073,OCCC1CCC(=O)N1,3.6082,76.62,-0.2375,0.0357,0.2732,0.171787,34.026,-440.331828,-440.322494,-440.321549,-440.366751,9
121074,OCCC1CCC(=O)O1,3.5421,71.44,-0.2665,0.0123,0.2788,0.159476,32.715,-460.210163,-460.201097,-460.200152,-460.24496,9
121075,OCCC1CNC(=O)C1,4.5303,75.89,-0.2369,0.0366,0.2735,0.17196,33.928,-440.329185,-440.319863,-440.318919,-440.36399,9
121076,OCCC1CNC(=O)N1,3.7904,72.07,-0.2456,0.0599,0.3055,0.161043,33.249,-456.388108,-456.379018,-456.378074,-456.422611,9
121077,OCCC1CNC(=O)O1,4.0938,68.58,-0.2639,0.0498,0.3137,0.148615,31.995,-476.270041,-476.261124,-476.26018,-476.304584,9
121078,OCCC1COC(=N)C1,3.777,77.14,-0.2552,0.0315,0.2868,0.171653,33.579,-440.303153,-440.293921,-440.292977,-440.337908,9
121079,OCCC1COC(=N)O1,3.3602,69.42,-0.2564,0.053,0.3094,0.148047,31.784,-476.23706,-476.228168,-476.227224,-476.27179,9
121080,OCCC1COC(=O)C1,4.6757,71.82,-0.2634,0.0149,0.2783,0.159504,32.623,-460.20544,-460.196369,-460.195424,-460.240099,9
121081,OCCC1COC(=O)N1,5.228,68.35,-0.2617,0.0498,0.3115,0.148513,31.99,-476.266042,-476.257109,-476.256165,-476.30065,9
121082,OCCC1COC(=O)O1,3.9831,64.92,-0.2802,0.0383,0.3185,0.136114,30.681,-496.145627,-496.136887,-496.135943,-496.180264,9
121083,OCCC1OCC(=N)O1,2.2928,69.64,-0.2697,0.0203,0.2899,0.147374,32.097,-476.22901,-476.219981,-476.219036,-476.263901,9
121084,OCCC1OCC(=O)O1,2.1937,65.06,-0.2758,0.0021,0.2778,0.135062,31.176,-496.130862,-496.121915,-496.120971,-496.166038,9
121085,C1CN(CC1=O)CCO,3.7097,75.67,-0.2066,-0.0106,0.1961,0.17056,33.903,-440.288943,-440.279706,-440.278762,-440.323962,9
121086,CC1=CC(CCO)CC1,1.4265,89.72,-0.2265,0.0314,0.2578,0.205387,37.109,-388.309092,-388.29897,-388.298026,-388.344702,9
121087,CC1=CC(CCO)OC1,2.8579,82.52,-0.2286,0.0203,0.2489,0.181268,35.618,-424.232007,-424.222082,-424.221138,-424.267549,9
121088,CC1=NC(CCO)CO1,1.9794,77.03,-0.243,0.0252,0.2682,0.170591,34.38,-440.307492,-440.297749,-440.296805,-440.343228,9
121089,CCCC1CCC(C)=C1,0.2752,97.17,-0.224,0.0336,0.2576,0.228799,38.373,-352.389206,-352.378876,-352.377932,-352.424963,9
121090,CCCC1COC(C)=N1,0.9848,84.64,-0.2391,0.0301,0.2692,0.193883,35.642,-404.387206,-404.377222,-404.376278,-404.423173,9
121091,CCCC1OCC(C)=C1,1.659,90.18,-0.2246,0.0244,0.2489,0.204521,36.904,-388.31172,-388.301532,-388.300588,-388.347534,9
121092,CCOC1CCC(C)=C1,1.0648,90.75,-0.2325,0.0271,0.2596,0.204817,36.794,-388.309828,-388.299724,-388.298779,-388.345672,9
121093,CCOC1OCC(C)=C1,1.2058,83.05,-0.2454,0.0165,0.2618,0.181005,35.126,-424.239091,-424.229296,-424.228352,-424.274511,9
121094,COCC1CCC(C)=C1,0.9068,90.52,-0.2247,0.0339,0.2586,0.205138,36.524,-388.303566,-388.293514,-388.29257,-388.339097,9
121095,COCC1COC(C)=N1,0.7335,77.38,-0.2354,0.0272,0.2625,0.170341,33.818,-440.298138,-440.28844,-440.287496,-440.333885,9
121096,COCC1COC(N)=N1,0.9683,74.07,-0.2225,0.0578,0.2803,0.159882,33.37,-456.356689,-456.347317,-456.346373,-456.391907,9
121097,COCC1OCC(C)=C1,1.4013,83.22,-0.2271,0.0232,0.2502,0.180946,35.052,-424.223535,-424.21364,-424.212696,-424.259108,9
121098,NC1=NC(CCO)CO1,2.7832,73.47,-0.2241,0.0541,0.2782,0.160277,33.896,-456.363508,-456.354115,-456.35317,-456.3989,9
121099,CC1CC(CCO)CO1,1.338,82.62,-0.2387,0.0763,0.315,0.205442,36.814,-425.434352,-425.424173,-425.423229,-425.470378,9
121100,CC1CCC(CCO)C1,1.4278,89.42,-0.2608,0.0795,0.3403,0.229569,38.347,-389.510548,-389.500181,-389.499237,-389.546533,9
121101,CC1CCC(CCO)O1,1.3928,82.7,-0.2484,0.0805,0.3289,0.205493,36.839,-425.439915,-425.429722,-425.428778,-425.476362,9
121102,CC1COC(CCO)C1,1.3485,82.73,-0.2403,0.0831,0.3234,0.205464,36.849,-425.435507,-425.425308,-425.424364,-425.471687,9
121103,CC1COC(CCO)O1,1.9255,75.94,-0.2527,0.0817,0.3344,0.181488,35.227,-461.36549,-461.355555,-461.354611,-461.40135,9
121104,CC1OCC(CCO)O1,1.5813,75.71,-0.2535,0.0776,0.3312,0.18144,35.242,-461.366171,-461.356215,-461.35527,-461.402227,9
121105,CCCC1CC(C)CO1,1.5244,90.11,-0.2371,0.0847,0.3218,0.228862,38.098,-389.51537,-389.504971,-389.504027,-389.551712,9
121106,CCCC1CC(O)CO1,1.7395,82.37,-0.2406,0.0705,0.3111,0.20547,36.668,-425.438397,-425.428434,-425.427489,-425.47397,9
121107,CCCC1CCC(C)C1,0.1564,96.75,-0.2924,0.0814,0.3738,0.253012,39.595,-353.590441,-353.579875,-353.578931,-353.626551,9
121108,CCCC1CCC(C)O1,1.16,90.06,-0.2458,0.0855,0.3313,0.228882,38.096,-389.519843,-389.509459,-389.508515,-389.556294,9
121109,CCCC1CCC(O)C1,1.678,88.84,-0.2541,0.0656,0.3197,0.229361,38.398,-389.51391,-389.503656,-389.502712,-389.550028,9
121110,CCCC1COC(C)C1,1.5881,89.89,-0.2366,0.0832,0.3198,0.228851,38.084,-389.514449,-389.504032,-389.503088,-389.550786,9
121111,CCCC1COC(C)O1,1.0823,82.99,-0.2517,0.0915,0.3432,0.204907,36.48,-425.446288,-425.436145,-425.435201,-425.482508,9
121112,CCCC1OCC(C)O1,1.1112,83.29,-0.2493,0.0909,0.3402,0.204915,36.485,-425.446089,-425.435939,-425.434995,-425.48214,9
121113,CCOC1CC(C)CO1,0.6877,82.74,-0.2565,0.0854,0.3419,0.205555,36.204,-425.444447,-425.434535,-425.433591,-425.480301,9
121114,CCOC1CC(O)CO1,1.2471,75.6,-0.2565,0.0663,0.3228,0.181894,35.057,-461.36586,-461.356178,-461.355234,-461.401658,9
121115,CCOC1CCC(C)C1,0.9281,90.11,-0.2431,0.0821,0.3252,0.22889,38.005,-389.511851,-389.501634,-389.50069,-389.548243,9
121116,CCOC1CCC(C)O1,0.5424,82.03,-0.2533,0.0833,0.3366,0.205612,36.264,-425.445408,-425.435576,-425.434632,-425.481,9
121117,CCOC1CCC(O)C1,2.1484,82.87,-0.2425,0.073,0.3155,0.205461,36.68,-425.43518,-425.425276,-425.424331,-425.471076,9
121118,CCOC1COC(C)C1,1.8045,82.83,-0.2369,0.0825,0.3194,0.204896,36.374,-425.434117,-425.42412,-425.423176,-425.470074,9
121119,COCC1CC(C)CO1,1.046,83.11,-0.2411,0.0856,0.3267,0.205086,36.331,-425.427124,-425.416959,-425.416015,-425.463453,9
121120,COCC1CC(O)CO1,1.5591,75.54,-0.2442,0.0695,0.3137,0.181873,34.853,-461.350903,-461.341236,-461.340292,-461.386134,9
121121,COCC1CCC(C)C1,0.8478,90.11,-0.2499,0.0805,0.3304,0.229118,37.825,-389.504767,-389.494468,-389.493524,-389.541089,9
121122,COCC1CCC(C)O1,1.1513,83.11,-0.2431,0.0845,0.3275,0.205177,36.316,-425.431911,-425.421894,-425.42095,-425.467669,9
121123,COCC1CCC(O)C1,1.0226,82.36,-0.2448,0.0702,0.315,0.206045,36.312,-425.429541,-425.419702,-425.418758,-425.464949,9
121124,COCC1COC(C)C1,1.5901,83.03,-0.2471,0.0846,0.3317,0.205513,36.04,-425.428792,-425.418866,-425.417921,-425.46457,9
121125,COCC1COC(C)O1,0.6868,76.05,-0.255,0.0867,0.3417,0.181289,34.651,-461.358774,-461.349009,-461.348065,-461.394422,9
121126,COCC1OCC(C)O1,1.098,75.38,-0.2453,0.0845,0.3298,0.18143,34.508,-461.355595,-461.345898,-461.344954,-461.391136,9
121127,OCCC1CC(O)CO1,2.1457,75.08,-0.2439,0.0694,0.3133,0.182028,35.439,-461.358304,-461.348527,-461.347582,-461.393762,9
121128,OCCC1CCC(O)C1,2.564,81.91,-0.2592,0.073,0.3322,0.206159,36.914,-425.434977,-425.425045,-425.424101,-425.4709,9
121129,CC1(C)CCC1CCO,1.2953,89.2,-0.2613,0.0798,0.341,0.227402,40.286,-389.486075,-389.475322,-389.474377,-389.521826,9
121130,CC1(C)COC1CCO,1.0847,82.27,-0.2427,0.0772,0.3199,0.203588,38.592,-425.410151,-425.399528,-425.398583,-425.446227,9
121131,CC1(C)OCC1CCO,1.9977,81.83,-0.2397,0.0757,0.3155,0.203335,38.781,-425.412929,-425.40227,-425.401326,-425.449004,9
121132,CC1(O)CCC1CCO,1.2569,82.23,-0.2524,0.0745,0.3269,0.203672,39.225,-425.415531,-425.405,-425.404055,-425.45111,9
121133,CC1(O)COC1CCO,1.3537,75.37,-0.2451,0.065,0.3101,0.179883,37.516,-461.337448,-461.327092,-461.326148,-461.373116,9
121134,CCCC1CCC1(C)C,0.058,96.46,-0.2731,0.0812,0.3543,0.250816,41.554,-353.565957,-353.554993,-353.554049,-353.601855,9
121135,CCCC1CCC1(C)O,1.2331,89.47,-0.2503,0.0764,0.3267,0.227084,40.496,-389.495442,-389.484696,-389.483752,-389.53119,9
121136,CCCC1COC1(C)C,1.7879,89.02,-0.2378,0.0794,0.3172,0.226753,40.064,-389.493057,-389.482166,-389.481222,-389.529368,9
121137,CCCC1OCC1(C)C,1.6269,89.63,-0.2395,0.0783,0.3177,0.226954,39.869,-389.49021,-389.47936,-389.478416,-389.526509,9
121138,CCCC1OCC1(C)O,2.2399,82.7,-0.242,0.066,0.308,0.20328,38.778,-425.417487,-425.406916,-425.405971,-425.453359,9
121139,CCOC1CCC1(C)C,0.8644,90.1,-0.2413,0.0866,0.3279,0.226622,40.122,-389.489298,-389.478488,-389.477544,-389.525217,9
121140,CCOC1CCC1(C)O,1.0042,83.1,-0.2427,0.0797,0.3224,0.20294,39.034,-425.417797,-425.407208,-425.406264,-425.453624,9
121141,CCOC1COC1(C)C,2.0397,82.86,-0.2412,0.0795,0.3207,0.202411,38.632,-425.414599,-425.403855,-425.402911,-425.451048,9
121142,COCC1CCC1(C)C,0.9805,90.04,-0.2492,0.0782,0.3275,0.227042,39.772,-389.47867,-389.467938,-389.466994,-389.514456,9
121143,COCC1CCC1(C)O,1.9269,83.07,-0.2485,0.0729,0.3214,0.203315,38.698,-425.407792,-425.397298,-425.396354,-425.443382,9
121144,COCC1COC1(C)C,2.1131,82.69,-0.2397,0.0782,0.3178,0.202975,38.264,-425.405643,-425.394964,-425.394019,-425.442143,9
121145,COCC1OCC1(C)C,1.3613,82.28,-0.2437,0.0684,0.3121,0.20337,38.022,-425.401647,-425.391082,-425.390138,-425.437823,9
121146,COCC1OCC1(C)O,2.3311,75.47,-0.2466,0.0628,0.3095,0.179459,37.021,-461.327979,-461.317616,-461.316672,-461.363926,9
121147,CCCC1CCC11CC1,0.1845,93.72,-0.2592,0.0887,0.3479,0.228701,37.83,-352.341125,-352.331153,-352.330209,-352.376456,9
121148,CCCC1CCC11CO1,1.8096,86.27,-0.2535,0.0751,0.3286,0.204796,36.168,-388.268307,-388.258604,-388.25766,-388.303461,9
121149,CCCC1COC11CC1,1.8023,86.29,-0.2227,0.0792,0.3019,0.20454,36.346,-388.262911,-388.253094,-388.25215,-388.298455,9
121150,CCCC1OCC11CC1,1.5843,86.74,-0.2387,0.0771,0.3158,0.204827,36.154,-388.264074,-388.25432,-388.253375,-388.299317,9
121151,CCCC1OCC11CN1,1.8865,83.1,-0.2423,0.0655,0.3078,0.19365,35.226,-404.305593,-404.296008,-404.295064,-404.340708,9
121152,CCCC1OCC11CO1,1.6845,79.42,-0.2516,0.0733,0.3249,0.180847,34.516,-424.188353,-424.178862,-424.177917,-424.223435,9
121153,CCOC1CCC11CC1,0.9592,87.58,-0.2412,0.0849,0.3261,0.204691,36.278,-388.263603,-388.253872,-388.252928,-388.298814,9
121154,CCOC1CCC11CN1,2.1168,83.85,-0.2391,0.0761,0.3153,0.193576,35.336,-404.306219,-404.296663,-404.295719,-404.341301,9
121155,CCOC1CCC11CO1,2.1441,80.11,-0.2517,0.0682,0.32,0.180723,34.648,-424.189191,-424.179718,-424.178774,-424.224286,9
121156,CCOC1COC11CC1,2.1414,80.22,-0.227,0.0736,0.3006,0.18046,34.805,-424.182469,-424.172912,-424.171968,-424.217799,9
121157,COCC1CCC11CC1,0.8779,87.18,-0.2505,0.0906,0.3411,0.204957,36.033,-388.253799,-388.244058,-388.243114,-388.289058,9
121158,COCC1CCC11CO1,2.0484,79.89,-0.2556,0.0759,0.3316,0.181019,34.376,-424.180703,-424.171246,-424.170302,-424.215715,9
121159,COCC1COC11CC1,1.944,79.86,-0.2254,0.0786,0.304,0.180791,34.556,-424.175761,-424.166177,-424.165232,-424.211215,9
121160,COCC1OCC11CC1,1.3923,79.4,-0.2424,0.0649,0.3074,0.181197,34.344,-424.175985,-424.166525,-424.165581,-424.210924,9
121161,COCC1OCC11CN1,2.3142,75.79,-0.2434,0.0578,0.3012,0.170103,33.398,-440.217944,-440.20867,-440.207726,-440.252691,9
121162,COCC1OCC11CO1,2.4258,72.23,-0.256,0.0604,0.3163,0.157205,32.705,-460.099362,-460.090173,-460.089229,-460.134088,9
121163,OCCC1CCC11CC1,1.4365,86.48,-0.2608,0.0798,0.3406,0.205336,36.537,-388.261104,-388.251363,-388.250419,-388.296227,9
121164,OCCC1CCC11CO1,2.3194,79.07,-0.2558,0.0718,0.3276,0.181385,34.891,-424.18821,-424.178725,-424.177781,-424.223189,9
121165,OCCC1COC11CC1,2.2742,79.12,-0.2246,0.0745,0.2991,0.18116,35.047,-424.182556,-424.17298,-424.172036,-424.217849,9
121166,OCCC1OCC11CC1,0.9156,79.41,-0.2419,0.074,0.3159,0.18142,34.889,-424.183934,-424.174386,-424.173442,-424.219052,9
121167,OCCC1OCC11CN1,1.1311,75.81,-0.2451,0.0633,0.3084,0.17023,33.961,-440.225415,-440.216035,-440.215091,-440.260412,9
121168,OCCC1OCC11CO1,0.8323,72.14,-0.2549,0.0699,0.3248,0.157417,33.255,-460.108135,-460.098848,-460.097904,-460.143091,9
121169,CCCC1COC1=NC,1.882,85.9,-0.2467,0.032,0.2787,0.193106,36.328,-404.353431,-404.343072,-404.342127,-404.389806,9
121170,CCNC1COC1=NC,2.2604,83.06,-0.2271,0.0283,0.2554,0.181776,35.606,-420.388987,-420.378792,-420.377848,-420.42516,9
121171,CCOC1CNC1=NC,1.7137,83.41,-0.2237,0.027,0.2507,0.180986,36.223,-420.386987,-420.376573,-420.375629,-420.423681,9
121172,CCOC1COC1=NC,1.2398,79.54,-0.2428,0.0206,0.2634,0.168981,34.82,-440.269416,-440.259295,-440.258351,-440.305707,9
121173,CN=C1OCC1CCO,1.7696,78.44,-0.251,0.0273,0.2783,0.169781,35.086,-440.273612,-440.263486,-440.262542,-440.309787,9
121174,COCC1COC1=NC,1.4631,78.76,-0.2472,0.0257,0.273,0.169482,34.562,-440.26316,-440.253093,-440.252148,-440.299298,9
121175,CCCC1CCC1C#C,0.7162,92.12,-0.2526,0.0495,0.3021,0.204496,37.895,-351.12085,-351.110689,-351.109744,-351.156349,9
121176,CCCC1CCC1C#N,4.095,86.74,-0.299,0.0293,0.3283,0.194335,35.755,-367.229896,-367.220085,-367.219141,-367.265307,9
121177,CCCC1CNC1C#N,4.5349,83.35,-0.2492,0.016,0.2652,0.183039,34.95,-383.266268,-383.256603,-383.255659,-383.301516,9
121178,CCCC1COC1C#C,2.0251,84.53,-0.2513,0.022,0.2732,0.180465,36.099,-387.039032,-387.02896,-387.028016,-387.075624,9
121179,CCCC1COC1C#N,4.3786,79.22,-0.2774,0.0008,0.2782,0.170241,34.088,-403.145052,-403.135366,-403.134421,-403.180892,9
121180,CCCC1OCC1C#C,1.1141,84.86,-0.2494,0.0387,0.2881,0.180579,36.159,-387.04409,-387.034068,-387.033124,-387.080041,9
121181,CCCC1OCC1C#N,2.8285,79.85,-0.2671,0.0172,0.2844,0.170342,34.051,-403.151229,-403.141553,-403.140609,-403.187159,9
121182,CCCN1CCC1C#N,4.4012,84.88,-0.2376,0.0159,0.2535,0.182386,34.88,-383.265714,-383.256006,-383.255062,-383.301084,9
121183,CCNC1CNC1C#N,4.8329,80.78,-0.2288,0.0173,0.2461,0.171554,34.409,-399.305242,-399.295647,-399.294703,-399.340556,9
121184,CCNC1COC1C#N,4.2568,76.56,-0.2382,0.0009,0.239,0.158925,33.51,-419.184892,-419.175389,-419.174445,-419.220273,9
121185,CCOC1CCC1C#C,1.6037,85.6,-0.2425,0.0522,0.2948,0.180325,36.338,-387.040485,-387.030535,-387.029591,-387.075985,9
121186,CCOC1CCC1C#N,4.867,80.47,-0.262,0.0334,0.2954,0.170171,34.193,-403.149546,-403.139971,-403.139027,-403.184873,9
121187,CCOC1CNC1C#N,5.4941,77.22,-0.2468,0.0174,0.2643,0.158638,33.536,-419.183067,-419.173559,-419.172614,-419.218442,9
121188,CCOC1COC1C#C,2.4606,78.3,-0.2515,0.0224,0.2739,0.156249,34.601,-422.956572,-422.946745,-422.9458,-422.992628,9
121189,CCOC1COC1C#N,4.3799,72.85,-0.2752,-0.0029,0.2723,0.146151,32.552,-439.064588,-439.055215,-439.054271,-439.100062,9
121190,COCC1CCC1C#C,0.4595,85.53,-0.2502,0.0469,0.2972,0.180825,36.062,-387.034157,-387.024262,-387.023318,-387.069457,9
121191,COCC1CCC1C#N,3.1504,80.23,-0.2621,0.0267,0.2887,0.170619,33.948,-403.142786,-403.133228,-403.132284,-403.178015,9
121192,COCC1CNC1C#N,3.5359,76.81,-0.2498,0.0132,0.263,0.15929,33.17,-419.179048,-419.169616,-419.168672,-419.214171,9
121193,COCC1COC1C#C,2.0611,78.12,-0.2524,0.0187,0.2711,0.156846,34.269,-422.951688,-422.941933,-422.940989,-422.98745,9
121194,COCC1COC1C#N,3.6093,72.86,-0.2705,-0.003,0.2675,0.146479,32.296,-439.057207,-439.047744,-439.0468,-439.093046,9
121195,COCC1NCC1C#N,4.0595,75.61,-0.245,0.0226,0.2675,0.159321,33.182,-419.178732,-419.169316,-419.168371,-419.21388,9
121196,COCC1OCC1C#C,1.012,77.48,-0.2528,0.0393,0.2921,0.156773,34.389,-422.954359,-422.944548,-422.943604,-422.990411,9
121197,COCC1OCC1C#N,2.2539,72.38,-0.2647,0.0191,0.2837,0.146558,32.294,-439.061739,-439.052302,-439.051358,-439.097506,9
121198,OCCC1CCC1C#C,1.9442,85.02,-0.2537,0.0478,0.3015,0.181099,36.598,-387.04043,-387.030496,-387.029552,-387.075742,9
121199,OCCC1CCC1C#N,5.3251,79.64,-0.271,0.0273,0.2984,0.170914,34.468,-403.148908,-403.139325,-403.138381,-403.184113,9
121200,OCCC1CNC1C#N,5.8277,76.25,-0.2509,0.0143,0.2651,0.15952,33.701,-419.185103,-419.175634,-419.174689,-419.220226,9
121201,OCCC1COC1C#C,2.5052,77.42,-0.2536,0.0209,0.2745,0.157059,34.817,-422.958398,-422.948566,-422.947622,-422.994408,9
121202,OCCC1COC1C#N,5.4753,72.15,-0.2787,-0.0008,0.2778,0.146738,32.83,-439.063879,-439.054406,-439.053462,-439.099494,9
121203,OCCC1NCC1C#N,4.2914,76.26,-0.2469,0.0233,0.2702,0.159825,33.581,-419.189696,-419.18028,-419.179336,-419.224824,9
121204,OCCC1OCC1C#C,1.991,77.39,-0.2523,0.034,0.2863,0.157209,34.896,-422.964036,-422.954221,-422.953277,-423.000002,9
121205,OCCC1OCC1C#N,2.8487,72.4,-0.2672,0.0125,0.2797,0.147003,32.779,-439.070627,-439.061206,-439.060262,-439.10624,9
121206,OCCN1CCC1C#N,4.1416,77.61,-0.235,0.0171,0.2521,0.159067,33.545,-419.186772,-419.177394,-419.17645,-419.221666,9
121207,CCCC1CCC1C=O,2.9725,86.91,-0.2427,-0.0193,0.2234,0.204486,36.709,-388.297169,-388.286995,-388.286051,-388.333404,9
121208,CCCC1CCN1C=O,4.161,85.12,-0.2391,0.0245,0.2636,0.1939,35.463,-404.369767,-404.359798,-404.358854,-404.405676,9
121209,CCCC1COC1C=O,3.8073,79.29,-0.242,-0.0277,0.2142,0.180544,34.826,-424.215132,-424.205181,-424.204237,-424.251397,9
121210,CCCC1OCC1C=O,1.3963,80.12,-0.2483,-0.0328,0.2155,0.180665,34.962,-424.219654,-424.209673,-424.208729,-424.256107,9
121211,CCOC1CCC1C=O,3.8477,80.56,-0.2411,-0.0145,0.2266,0.18035,35.198,-424.219441,-424.209489,-424.208545,-424.2556,9
121212,CCOC1CNC1C=O,3.7963,76.9,-0.2301,-0.0213,0.2088,0.168913,34.494,-440.256741,-440.246871,-440.245927,-440.292893,9
121213,CCOC1COC1C=O,2.1899,72.42,-0.2475,-0.0357,0.2118,0.156406,33.533,-460.139004,-460.129354,-460.12841,-460.174572,9
121214,COCC1CCC1C=O,1.8363,80.31,-0.2441,-0.0218,0.2222,0.180685,34.86,-424.210625,-424.200717,-424.199773,-424.246412,9
121215,COCC1CCN1C=O,4.886,78.63,-0.2362,0.0305,0.2666,0.170073,33.727,-440.283344,-440.273555,-440.272611,-440.319353,9
121216,COCC1COC1C=O,1.6017,72.59,-0.247,-0.0363,0.2107,0.156454,33.318,-460.130551,-460.1207,-460.119756,-460.167001,9
121217,COCC1OCC1C=O,2.1611,73.59,-0.2472,-0.0343,0.2128,0.156496,33.203,-460.129399,-460.119594,-460.11865,-460.165863,9
121218,OCCC1CCC1C=O,4.2147,79.69,-0.2436,-0.0204,0.2232,0.181064,35.434,-424.216615,-424.20665,-424.205705,-424.252715,9
121219,OCCC1CCN1C=O,3.244,77.88,-0.2421,0.0217,0.2638,0.170396,34.22,-440.289264,-440.279483,-440.278539,-440.325105,9
121220,OCCC1COC1C=O,4.3967,72.12,-0.2431,-0.0289,0.2142,0.157033,33.573,-460.134431,-460.124671,-460.123727,-460.170656,9
121221,OCCC1OCC1C=O,2.6453,72.83,-0.2505,-0.0341,0.2163,0.157202,33.715,-460.139049,-460.129253,-460.128309,-460.175441,9
121222,OCCN1CCC1C=O,3.2573,77.58,-0.2235,-0.026,0.1975,0.169228,34.525,-440.258222,-440.248448,-440.247504,-440.293927,9
121223,CCC1CCC1CCO,1.3082,89.52,-0.2612,0.0814,0.3426,0.228377,39.171,-389.481419,-389.470727,-389.469783,-389.517684,9
121224,CCC1CCC1COC,0.9942,90.21,-0.2495,0.0821,0.3317,0.227971,38.668,-389.47481,-389.464143,-389.463198,-389.511082,9
121225,CCC1COC1CCO,1.0077,82.42,-0.2423,0.0778,0.3201,0.204481,37.494,-425.406223,-425.395584,-425.39464,-425.443491,9
121226,CCC1COC1COC,1.4547,82.47,-0.2436,0.0697,0.3133,0.204218,36.948,-425.397806,-425.387263,-425.386319,-425.434817,9
121227,CCC1OCC1CCO,2.2109,82.49,-0.2407,0.0754,0.3161,0.204469,37.475,-425.406074,-425.395464,-425.39452,-425.443106,9
121228,CCC1OCC1COC,1.9619,83.26,-0.2407,0.0845,0.3253,0.204188,36.952,-425.399073,-425.38852,-425.387576,-425.435842,9
121229,CCCC1CCC1CC,0.1126,96.72,-0.2769,0.0843,0.3613,0.251731,40.455,-353.561365,-353.550451,-353.549507,-353.5978,9
121230,CCCC1CCC1CO,1.3154,89.57,-0.26,0.0781,0.3381,0.228252,39.219,-389.482007,-389.47128,-389.470335,-389.51837,9
121231,CCCC1CCC1OC,1.0024,90.52,-0.2428,0.083,0.3258,0.227673,38.855,-389.478723,-389.468001,-389.467057,-389.515166,9
121232,CCCC1COC1CC,1.7811,89.68,-0.2387,0.0825,0.3212,0.22795,38.73,-389.486229,-389.475428,-389.474484,-389.523273,9
121233,CCCC1COC1CO,2.8618,81.94,-0.2448,0.0657,0.3104,0.205053,37.039,-425.408002,-425.397684,-425.39674,-425.444362,9
121234,CCCC1OCC1CC,1.7065,89.75,-0.2389,0.0816,0.3206,0.227955,38.727,-389.486198,-389.475392,-389.474448,-389.523319,9
121235,CCCC1OCC1CO,2.0939,82.73,-0.24,0.0701,0.3101,0.204466,37.47,-425.406423,-425.395846,-425.394901,-425.443196,9
121236,CCCC1OCC1OC,2.0665,83.4,-0.2444,0.0747,0.319,0.203914,37.102,-425.401898,-425.391346,-425.390402,-425.43869,9
121237,CCOC1CCC1CC,0.9079,90.35,-0.2414,0.0849,0.3263,0.227602,38.944,-389.484654,-389.473947,-389.473003,-389.521142,9
121238,CCOC1CCC1CO,1.371,83.07,-0.2427,0.0789,0.3216,0.204246,37.659,-425.405462,-425.394979,-425.394035,-425.441798,9
121239,CCOC1CCC1OC,1.3759,84.13,-0.2361,0.0794,0.3155,0.203574,37.286,-425.395851,-425.385392,-425.384448,-425.432181,9
121240,CCOC1COC1CC,2.1508,83.32,-0.2433,0.0759,0.3192,0.203741,37.219,-425.407369,-425.396815,-425.39587,-425.44421,9
121241,CCOC1COC1CO,3.5082,75.73,-0.2462,0.0606,0.3069,0.180915,35.52,-461.329021,-461.318962,-461.318018,-461.365184,9
121242,COC1CCC1CCO,1.7966,83.02,-0.244,0.0801,0.3241,0.204351,37.56,-425.399066,-425.388566,-425.387621,-425.435371,9
121243,COC1COC1CCO,3.202,75.85,-0.2481,0.0692,0.3174,0.180601,35.839,-461.322057,-461.311754,-461.31081,-461.358563,9
121244,COCC1CCC1CO,2.0713,83.09,-0.2515,0.0749,0.3264,0.204585,37.374,-425.394525,-425.384089,-425.383145,-425.43062,9
121245,COCC1CCC1OC,1.1924,83.61,-0.2429,0.0819,0.3248,0.204136,37.004,-425.392857,-425.382424,-425.38148,-425.429045,9
121246,COCC1COC1CO,2.6159,75.65,-0.2473,0.0677,0.315,0.1813,35.251,-461.320517,-461.310409,-461.309465,-461.35691,9
121247,COCC1OCC1CO,1.6794,75.24,-0.2461,0.0647,0.3109,0.181068,35.581,-461.317996,-461.307742,-461.306798,-461.354712,9
121248,COCC1OCC1OC,2.7173,76.69,-0.2445,0.069,0.3135,0.180008,35.352,-461.311997,-461.301682,-461.300738,-461.348617,9
121249,OCCC1CCC1CO,1.2865,82.3,-0.2607,0.0767,0.3374,0.204895,37.932,-425.402067,-425.391569,-425.390625,-425.438217,9
121250,OCCC1COC1CO,3.6156,74.79,-0.2463,0.0635,0.3098,0.1816,35.775,-461.327691,-461.317582,-461.316638,-461.363897,9
121251,OCCC1OCC1CO,0.8418,75.39,-0.2433,0.0682,0.3115,0.181089,36.201,-461.326378,-461.316026,-461.315082,-461.362916,9
121252,CCCC1CCC2CC12,0.2211,92.42,-0.2586,0.086,0.3446,0.23082,36.237,-352.369724,-352.360408,-352.359464,-352.404088,9
121253,CCCC1CCC2OC12,1.7955,85.33,-0.2537,0.0884,0.3421,0.206641,34.665,-388.297646,-388.288538,-388.287594,-388.33191,9
121254,CCCC1COC2CC12,1.5006,84.85,-0.2261,0.0829,0.3091,0.206618,34.803,-388.284538,-388.27543,-388.274486,-388.318774,9
121255,CCCC1OCC2CC12,1.3829,86.01,-0.2469,0.0887,0.3356,0.206681,34.657,-388.294412,-388.28533,-388.284386,-388.328637,9
121256,CCCC1OCC2NC12,2.6922,82.92,-0.2367,0.0748,0.3116,0.195212,33.864,-404.333166,-404.324192,-404.323248,-404.367341,9
121257,CCCC1OCC2OC12,2.0172,79.07,-0.2533,0.0892,0.3425,0.182379,33.094,-424.216736,-424.207844,-424.2069,-424.250913,9
121258,CCOC1CCC2CC12,1.0176,86.14,-0.2409,0.0844,0.3253,0.206797,34.668,-388.290068,-388.280976,-388.280032,-388.324448,9
121259,CCOC1CCC2NC12,1.7335,82.93,-0.2294,0.078,0.3074,0.19532,33.895,-404.33106,-404.322088,-404.321144,-404.365379,9
121260,CCOC1CCC2OC12,2.5826,79.04,-0.2462,0.0831,0.3293,0.18246,33.147,-424.215311,-424.206412,-424.205468,-424.249634,9
121261,CCOC1CCN2CC12,1.8812,82.4,-0.2292,0.0825,0.3116,0.195075,33.767,-404.324854,-404.315889,-404.314945,-404.359164,9
121262,CCOC1COC2CC12,1.2725,78.61,-0.2307,0.0806,0.3113,0.18247,33.265,-424.203491,-424.194574,-424.19363,-424.237829,9
121263,CCOC1OCC2CC12,1.1667,79.57,-0.2544,0.0907,0.3452,0.182873,32.98,-424.219615,-424.210762,-424.209818,-424.253884,9
121264,CCOC1OCC2NC12,2.495,76.45,-0.2399,0.0745,0.3144,0.171214,32.239,-440.255553,-440.24677,-440.245826,-440.289945,9
121265,CCOC1OCC2OC12,2.4064,72.6,-0.256,0.0789,0.3348,0.158406,31.456,-460.13856,-460.129868,-460.128924,-460.172921,9
121266,COCC1CCC2CC12,0.8192,85.95,-0.2493,0.089,0.3383,0.207091,34.427,-388.283794,-388.274749,-388.273805,-388.31794,9
121267,COCC1CCC2CN12,1.331,82.25,-0.2226,0.0849,0.3076,0.195533,33.496,-404.321574,-404.312713,-404.311769,-404.355421,9
121268,COCC1CCC2OC12,1.1183,78.86,-0.2519,0.0924,0.3443,0.182855,32.88,-424.211367,-424.202487,-424.201543,-424.245579,9
121269,COCC1COC2CC12,2.2247,78.44,-0.2276,0.0845,0.3121,0.182846,33.02,-424.198626,-424.189758,-424.188814,-424.232743,9
121270,COCC1OCC2CC12,0.7962,79.24,-0.2488,0.0871,0.3359,0.183004,32.839,-424.205959,-424.197134,-424.19619,-424.240049,9
121271,COCC1OCC2NC12,1.869,76.03,-0.2392,0.0769,0.3161,0.171533,32.069,-440.245539,-440.236798,-440.235854,-440.279645,9
121272,COCC1OCC2OC12,1.0769,72.22,-0.2543,0.0817,0.3359,0.158672,31.312,-460.128797,-460.120131,-460.119186,-460.162912,9
121273,OCCC1CCC2CC12,1.4581,85.15,-0.2604,0.0818,0.3422,0.207427,34.963,-388.289702,-388.28061,-388.279666,-388.323866,9
121274,OCCC1CCC2CN12,0.9259,81.67,-0.2278,0.0833,0.311,0.195772,34.067,-404.329231,-404.320307,-404.319363,-404.363218,9
121275,OCCC1CCC2OC12,2.9141,78.06,-0.2556,0.0792,0.3348,0.183167,33.414,-424.21743,-424.208517,-424.207573,-424.251591,9
121276,OCCC1CCN2CC12,2.1732,81.46,-0.2271,0.0774,0.3044,0.195812,34.01,-404.325942,-404.316986,-404.316042,-404.360047,9
121277,OCCC1COC2CC12,1.2948,77.67,-0.2283,0.0762,0.3045,0.183205,33.52,-424.204359,-424.195479,-424.194535,-424.238406,9
121278,OCCC1OCC2CC12,1.416,78.67,-0.25,0.0839,0.3339,0.18332,33.381,-424.214455,-424.205597,-424.204653,-424.248471,9
121279,OCCC1OCC2NC12,3.4442,75.32,-0.2394,0.0712,0.3106,0.171976,32.557,-440.253819,-440.245107,-440.244163,-440.287779,9
121280,OCCC1OCC2OC12,2.4233,71.52,-0.2558,0.0824,0.3382,0.159121,31.791,-460.137115,-460.128482,-460.127538,-460.171086,9
121281,CC1=CCCC1CCO,1.2908,88.67,-0.2252,0.0348,0.26,0.20574,36.934,-388.308251,-388.298283,-388.297339,-388.343383,9
121282,CC1=CCOC1CCO,2.502,81.69,-0.2283,0.0215,0.2497,0.181388,35.554,-424.231509,-424.221626,-424.220682,-424.26694,9
121283,CCCC1CCC=C1C,0.2418,95.96,-0.2233,0.0363,0.2596,0.229217,38.173,-352.388135,-352.377974,-352.37703,-352.423384,9
121284,CCCC1OCC=C1C,1.5936,89.25,-0.224,0.0255,0.2495,0.204675,36.824,-388.311132,-388.301004,-388.30006,-388.346781,9
121285,CCOC1CCC=C1C,0.9981,89.77,-0.2295,0.0301,0.2595,0.204913,36.787,-388.30832,-388.298251,-388.297307,-388.344026,9
121286,CCOC1OCC=C1C,0.8849,82.36,-0.2419,0.0192,0.2611,0.181039,35.1,-424.239609,-424.229814,-424.22887,-424.274976,9
121287,COCC1CCC=C1C,1.0209,89.1,-0.2226,0.0356,0.2582,0.205413,36.436,-388.302152,-388.292161,-388.291217,-388.337467,9
121288,COCC1OCC=C1C,1.2997,82.42,-0.2259,0.0257,0.2515,0.181122,35.002,-424.223299,-424.213474,-424.21253,-424.258565,9
121289,CCCC1CC=CCO1,1.0204,88.08,-0.2418,0.0257,0.2675,0.206093,35.558,-388.308233,-388.298753,-388.297809,-388.342995,9
121290,CCCC1CCC=CC1,0.2123,94.9,-0.2343,0.0336,0.2679,0.230479,36.949,-352.386999,-352.377345,-352.3764,-352.421733,9
121291,CCCC1CCN=CO1,2.2943,83.84,-0.2441,0.0291,0.2732,0.195419,34.304,-404.377034,-404.367768,-404.366824,-404.411636,9
121292,CCCC1COC=NC1,2.4047,83.03,-0.2427,0.0294,0.2722,0.195654,34.244,-404.371133,-404.361823,-404.360879,-404.405859,9
121293,CCOC1CC=CCO1,1.3277,81.66,-0.2446,0.0225,0.2671,0.182406,33.829,-424.23429,-424.225165,-424.224221,-424.268714,9
121294,CCOC1CCC=CC1,0.8302,88.5,-0.2389,0.0294,0.2682,0.206363,35.464,-388.308477,-388.299022,-388.298078,-388.343269,9
121295,CCOC1CCN=CO1,2.1964,77.47,-0.2505,0.0264,0.2769,0.171465,32.706,-440.302587,-440.293569,-440.292625,-440.337255,9
121296,CCOC1COC=NC1,2.5079,76.79,-0.2431,0.0251,0.2682,0.171422,32.814,-440.289961,-440.280821,-440.279877,-440.324937,9
121297,COCC1CC=CCO1,0.2264,81.56,-0.2418,0.0257,0.2675,0.182468,33.731,-424.219529,-424.210315,-424.209371,-424.254055,9
121298,COCC1CCC=CC1,1.1023,88.43,-0.2339,0.0336,0.2675,0.206722,35.143,-388.301537,-388.292138,-388.291194,-388.336089,9
121299,COCC1CCN=CO1,2.6152,76.91,-0.2454,0.0285,0.274,0.171728,32.493,-440.28828,-440.279263,-440.278318,-440.322778,9
121300,COCC1COC=NC1,2.7028,76.66,-0.2456,0.0282,0.2738,0.171881,32.44,-440.285258,-440.276214,-440.27527,-440.31972,9
121301,OCCC1CC=CCO1,1.837,80.46,-0.2455,0.0219,0.2674,0.182856,34.268,-424.228504,-424.219284,-424.21834,-424.262994,9
121302,OCCC1CCC=CC1,1.2264,87.54,-0.2363,0.0317,0.268,0.207055,35.693,-388.306948,-388.297502,-388.296558,-388.341518,9
121303,OCCC1CCN=CO1,1.3733,76.24,-0.2473,0.0248,0.2722,0.172095,33.041,-440.29688,-440.28785,-440.286906,-440.331308,9
121304,OCCC1COC=NC1,2.7982,75.8,-0.2449,0.0275,0.2723,0.17219,32.983,-440.29079,-440.281681,-440.280737,-440.325396,9
121305,CCCC1CCCC1=O,2.6211,86.2,-0.2323,-0.0134,0.2189,0.205822,36.002,-388.339907,-388.330218,-388.329274,-388.375136,9
121306,CCCC1CCNC1=O,3.5337,82.72,-0.2347,0.0346,0.2693,0.195677,35.078,-404.40889,-404.39934,-404.398396,-404.443934,9
121307,CCCC1CCOC1=N,2.8649,83.48,-0.2547,0.0295,0.2842,0.195334,34.748,-404.382488,-404.373051,-404.372107,-404.417408,9
121308,CCCC1CCOC1=O,4.0673,78.43,-0.2594,0.0135,0.273,0.183251,33.783,-424.284857,-424.275556,-424.274612,-424.319728,9
121309,CCCC1COCC1=O,1.6706,78.95,-0.2402,-0.0251,0.2151,0.181921,34.349,-424.254496,-424.245046,-424.244102,-424.289478,9
121310,CCCC1OCCC1=O,1.7871,79.28,-0.2405,-0.0239,0.2166,0.181825,34.434,-424.258497,-424.249023,-424.248079,-424.293654,9
121311,CCCC1OCOC1=N,1.8044,76.59,-0.2681,0.0204,0.2885,0.171136,33.246,-440.306663,-440.297404,-440.29646,-440.341585,9
121312,CCCC1OCOC1=O,2.9048,71.84,-0.2715,0.0028,0.2743,0.158885,32.315,-460.2079,-460.198729,-460.197785,-460.242939,9
121313,CCCN1CCCC1=O,3.5923,83.78,-0.2306,0.0388,0.2694,0.195479,34.73,-404.409482,-404.399877,-404.398933,-404.444933,9
121314,CCCN1CCNC1=O,3.7292,79.97,-0.2275,0.0658,0.2932,0.184532,34.023,-420.465516,-420.456088,-420.455144,-420.500853,9
121315,CCCN1CCOC1=O,4.7569,75.85,-0.2421,0.0585,0.3006,0.17194,32.861,-440.343352,-440.334004,-440.33306,-440.378962,9
121316,CCNC1CCOC1=O,4.3751,75.65,-0.2333,0.0114,0.2446,0.172058,33.035,-440.322112,-440.313041,-440.312097,-440.356587,9
121317,CCOC1CCCC1=O,2.3224,79.85,-0.2211,-0.0209,0.2002,0.181637,34.577,-424.256547,-424.24705,-424.246106,-424.291811,9
121318,CCOC1CCNC1=O,2.8062,76.65,-0.2259,0.0242,0.2501,0.17164,33.556,-440.327204,-440.317933,-440.316989,-440.362035,9
121319,CCOC1CCOC1=N,2.0321,77.36,-0.2498,0.0185,0.2683,0.171361,33.2,-440.301619,-440.292488,-440.291544,-440.336228,9
121320,CCOC1CCOC1=O,3.3797,72.37,-0.2464,0.0026,0.249,0.159167,32.292,-460.202164,-460.193135,-460.192191,-460.236814,9
121321,CCOC1CNCC1=O,2.1207,76.09,-0.2137,-0.0263,0.1874,0.170563,33.852,-440.291088,-440.281704,-440.28076,-440.326231,9
121322,CCOC1COCC1=O,1.2091,72.75,-0.2294,-0.0329,0.1966,0.157748,32.919,-460.169345,-460.1601,-460.159156,-460.204322,9
121323,CCOC1OCCC1=O,2.3809,72.47,-0.2444,-0.0294,0.215,0.158014,32.782,-460.182015,-460.172762,-460.171818,-460.217331,9
121324,COCC1CCCC1=O,2.5713,79.24,-0.2397,-0.0188,0.2209,0.181993,34.329,-424.249481,-424.239941,-424.238997,-424.285153,9
121325,COCC1CCNC1=O,2.7843,75.76,-0.2383,0.0319,0.2702,0.172056,33.267,-440.320898,-440.311571,-440.310627,-440.356049,9
121326,COCC1CCOC1=N,2.666,76.91,-0.2446,0.0258,0.2704,0.171544,33.088,-440.292919,-440.283676,-440.282732,-440.328202,9
121327,COCC1CCOC1=O,3.4866,72.0,-0.2524,0.0093,0.2616,0.159376,32.132,-460.195751,-460.186642,-460.185698,-460.230969,9
121328,COCC1COCC1=O,1.6346,72.7,-0.2457,-0.0278,0.2178,0.158016,32.581,-460.167856,-460.158591,-460.157647,-460.202993,9
121329,COCC1NCCC1=O,2.0375,76.86,-0.2314,-0.0188,0.2126,0.170691,33.486,-440.2927,-440.283387,-440.282443,-440.32764,9
121330,COCC1OCCC1=O,1.7891,72.88,-0.2461,-0.0299,0.2162,0.157845,32.678,-460.168362,-460.159104,-460.15816,-460.203454,9
121331,COCC1OCOC1=N,0.9601,70.59,-0.2582,0.0173,0.2755,0.147234,31.456,-476.218311,-476.209343,-476.208399,-476.252967,9
121332,COCC1OCOC1=O,2.119,65.79,-0.2657,-0.0015,0.2642,0.135011,30.512,-496.118957,-496.110118,-496.109174,-496.153581,9
121333,OCCC1CCCC1=O,3.0107,78.64,-0.2375,-0.0183,0.2192,0.182497,34.759,-424.260682,-424.251213,-424.250269,-424.295736,9
121334,OCCC1CCNC1=O,4.1337,75.69,-0.2393,0.0313,0.2706,0.172301,33.884,-440.331325,-440.322025,-440.32108,-440.366033,9
121335,OCCC1CCOC1=N,3.0837,76.35,-0.2542,0.026,0.2802,0.172044,33.509,-440.304694,-440.295524,-440.29458,-440.339304,9
121336,OCCC1CCOC1=O,3.693,71.39,-0.2593,0.0096,0.2688,0.159849,32.572,-460.207003,-460.197964,-460.19702,-460.241547,9
121337,OCCC1COCC1=O,1.4874,71.52,-0.2446,-0.0302,0.2145,0.158574,33.107,-460.174907,-460.165681,-460.164737,-460.209712,9
121338,OCCC1OCCC1=O,2.5632,72.0,-0.2433,-0.0256,0.2177,0.158345,33.194,-460.178147,-460.168861,-460.167917,-460.213211,9
121339,OCCC1OCOC1=N,2.4264,69.37,-0.2692,0.0188,0.288,0.147654,32.001,-476.226039,-476.216978,-476.216034,-476.260849,9
121340,OCCC1OCOC1=O,3.7577,64.63,-0.2742,0.001,0.2752,0.135386,31.071,-496.127159,-496.118183,-496.117238,-496.162086,9
121341,C1CC(=O)N(C1)CCO,3.0407,76.35,-0.2286,0.0393,0.2678,0.172166,33.356,-440.331139,-440.321897,-440.320953,-440.366164,9
121342,C1CN(C(=O)N1)CCO,2.8523,72.57,-0.2244,0.0654,0.2899,0.161255,32.663,-456.387371,-456.378303,-456.377359,-456.422148,9
121343,C1COC(=O)N1CCO,4.138,68.42,-0.2394,0.0579,0.2973,0.148759,31.452,-476.265273,-476.25633,-476.255386,-476.300185,9
121344,CC1CCCC1CCO,1.3599,88.31,-0.2609,0.0746,0.3355,0.229845,38.263,-389.506751,-389.496457,-389.495513,-389.542399,9
121345,CC1CCOC1CCO,2.6737,81.69,-0.2415,0.0788,0.3203,0.205877,36.722,-425.432405,-425.422388,-425.421443,-425.468088,9
121346,CC1COCC1CCO,1.5429,81.42,-0.2402,0.076,0.3162,0.205994,36.538,-425.426459,-425.416413,-425.415469,-425.461958,9
121347,CC1OCCC1CCO,2.2999,81.78,-0.239,0.0766,0.3156,0.205712,36.737,-425.431135,-425.42107,-425.420126,-425.46682,9
121348,CC1OCOC1CCO,1.3032,75.03,-0.2523,0.0819,0.3342,0.181857,35.075,-461.359858,-461.350061,-461.349117,-461.395367,9
121349,CCCC1CCCC1C,0.1014,95.58,-0.2906,0.0766,0.3672,0.25322,39.543,-353.586585,-353.576058,-353.575114,-353.622464,9
121350,CCCC1CCCC1O,1.3631,88.94,-0.2607,0.0688,0.3295,0.229473,38.363,-389.514691,-389.504303,-389.503359,-389.550909,9
121351,CCCC1CCOC1C,1.6272,88.95,-0.2373,0.0816,0.3189,0.229112,38.0,-389.511164,-389.50089,-389.499946,-389.547021,9
121352,CCCC1COCC1C,1.5631,88.53,-0.2448,0.0761,0.3208,0.229465,37.778,-389.505615,-389.495351,-389.494407,-389.542428,9
121353,CCCC1COCC1O,1.6682,82.08,-0.2404,0.0681,0.3085,0.20556,36.705,-425.432682,-425.422568,-425.421624,-425.468362,9
121354,CCCC1OCCC1C,1.3069,89.21,-0.2421,0.0798,0.3219,0.229194,37.897,-389.512241,-389.501869,-389.500925,-389.548743,9
121355,CCCC1OCCC1O,2.634,82.65,-0.2378,0.0649,0.3028,0.205471,36.765,-425.437462,-425.427441,-425.426496,-425.472978,9
121356,CCCC1OCOC1C,1.2038,82.26,-0.2495,0.0879,0.3374,0.20528,36.32,-425.439829,-425.429834,-425.42889,-425.475492,9
121357,CCOC1CCCC1C,0.9328,89.32,-0.2437,0.0782,0.3218,0.228973,38.063,-389.511405,-389.501027,-389.500083,-389.547689,9
121358,CCOC1CCCC1O,1.6641,82.58,-0.2409,0.0684,0.3093,0.205328,36.863,-425.431592,-425.421458,-425.420514,-425.467435,9
121359,CCOC1CCOC1C,2.1842,82.87,-0.241,0.0818,0.3228,0.20498,36.402,-425.433082,-425.423008,-425.422064,-425.469477,9
121360,CCOC1COCC1C,1.9054,82.49,-0.2389,0.079,0.3179,0.205035,36.411,-425.42964,-425.419532,-425.418587,-425.465442,9
121361,CCOC1COCC1O,2.0352,74.92,-0.2463,0.0657,0.312,0.182543,34.554,-461.354499,-461.345087,-461.344143,-461.38976,9
121362,CCOC1OCCC1C,0.5924,82.32,-0.2525,0.0868,0.3393,0.205471,36.305,-425.444809,-425.434784,-425.43384,-425.480413,9
121363,CCOC1OCCC1O,1.3391,75.04,-0.2544,0.0877,0.3421,0.182312,34.771,-461.370613,-461.361019,-461.360075,-461.405921,9
121364,COCC1CCCC1C,0.9145,88.98,-0.2498,0.0759,0.3257,0.229426,37.791,-389.500583,-389.490289,-389.489345,-389.536358,9
121365,COCC1CCCC1O,1.4823,82.46,-0.2451,0.0678,0.3129,0.205727,36.557,-425.428582,-425.418433,-425.417489,-425.464827,9
121366,COCC1CCOC1C,1.7744,82.65,-0.2396,0.0835,0.323,0.205336,36.219,-425.424709,-425.414684,-425.41374,-425.460453,9
121367,COCC1COCC1C,1.9558,82.17,-0.2396,0.0791,0.3186,0.205598,36.068,-425.420581,-425.410556,-425.409611,-425.45615,9
121368,COCC1COCC1O,2.3239,75.64,-0.2411,0.0671,0.3082,0.18177,34.923,-461.34634,-461.336451,-461.335506,-461.381996,9
121369,COCC1OCCC1C,1.3846,82.29,-0.2426,0.0774,0.32,0.205513,36.198,-425.424215,-425.414265,-425.413321,-425.459588,9
121370,COCC1OCCC1O,2.6892,76.08,-0.2412,0.0708,0.312,0.18154,35.012,-461.347308,-461.337411,-461.336467,-461.383447,9
121371,COCC1OCOC1C,1.6003,75.35,-0.2513,0.0762,0.3275,0.181721,34.44,-461.351034,-461.341299,-461.340355,-461.386998,9
121372,OCCC1CCCC1O,1.9277,81.66,-0.2577,0.0672,0.3249,0.206043,37.108,-425.434637,-425.424464,-425.42352,-425.470658,9
121373,OCCC1COCC1O,1.2793,74.86,-0.2425,0.0667,0.3092,0.18208,35.455,-461.352482,-461.342572,-461.341628,-461.38802,9
121374,OCCC1OCCC1O,2.5662,75.32,-0.241,0.0638,0.3048,0.182024,35.532,-461.35747,-461.34763,-461.346686,-461.392893,9
121375,CCCC1CCCC=C1,0.2145,95.89,-0.2342,0.03,0.2642,0.230625,36.914,-352.386213,-352.376569,-352.375625,-352.421023,9
121376,CCCC1CCOC=N1,1.9841,84.31,-0.2444,0.0256,0.27,0.195524,34.252,-404.374516,-404.365273,-404.364329,-404.409124,9
121377,CCCC1COCC=C1,1.2549,88.76,-0.2418,0.0221,0.2639,0.206542,35.38,-388.301799,-388.292371,-388.291427,-388.336508,9
121378,CCCC1OCCC=C1,1.0269,89.11,-0.2418,0.0233,0.2651,0.20642,35.422,-388.307516,-388.29812,-388.297176,-388.342145,9
121379,CCOC1CCCC=C1,0.884,89.45,-0.2369,0.0246,0.2615,0.206466,35.43,-388.306253,-388.29682,-388.295876,-388.341066,9
121380,CCOC1COCC=C1,1.4177,82.37,-0.2415,0.0166,0.2581,0.182359,33.922,-424.220557,-424.211329,-424.210385,-424.255296,9
121381,CCOC1OCCC=C1,0.5668,80.91,-0.2436,0.0104,0.2541,0.182536,33.986,-424.224343,-424.215067,-424.214123,-424.259445,9
121382,COCC1CCCC=C1,1.0856,89.21,-0.234,0.0307,0.2647,0.206853,35.102,-388.301273,-388.291882,-388.290938,-388.335879,9
121383,COCC1CCOC=N1,1.7511,76.6,-0.2417,0.0229,0.2646,0.171899,32.449,-440.285727,-440.276733,-440.275789,-440.320383,9
121384,COCC1COCC=C1,1.7479,82.11,-0.2424,0.0225,0.2649,0.18275,33.576,-424.215783,-424.206604,-424.205659,-424.250302,9
121385,COCC1OCCC=C1,0.5048,82.31,-0.2419,0.0236,0.2655,0.182693,33.65,-424.219418,-424.210239,-424.209295,-424.253965,9
121386,OCCC1CCCC=C1,1.2317,88.44,-0.2366,0.0278,0.2644,0.207125,35.679,-388.306063,-388.296596,-388.295652,-388.34085,9
121387,OCCC1CCOC=N1,2.429,76.58,-0.2431,0.0208,0.2639,0.172249,32.979,-440.294916,-440.28591,-440.284966,-440.32935,9
121388,OCCC1COCC=C1,1.7634,81.39,-0.2443,0.0199,0.2642,0.183033,34.138,-424.221611,-424.212364,-424.21142,-424.256277,9
121389,OCCC1OCCC=C1,2.2081,81.44,-0.245,0.0194,0.2645,0.183142,34.146,-424.227852,-424.218702,-424.217758,-424.262281,9
121390,CCCC1CCCCC1,0.0793,96.62,-0.2829,0.0874,0.3704,0.254302,38.435,-353.595611,-353.585656,-353.584712,-353.630683,9
121391,CCCC1CCCCO1,1.1784,90.05,-0.2415,0.0895,0.331,0.23028,36.9,-389.518472,-389.508787,-389.507843,-389.553314,9
121392,CCCC1CCCOC1,1.2834,89.63,-0.2412,0.0865,0.3277,0.230514,36.807,-389.51257,-389.50288,-389.501936,-389.547485,9
121393,CCCC1CCOCC1,1.3607,89.64,-0.2428,0.0888,0.3316,0.230556,36.746,-389.512893,-389.503243,-389.502299,-389.547703,9
121394,CCCC1CCOCO1,1.7058,82.65,-0.2574,0.0919,0.3492,0.206755,35.061,-425.441424,-425.432081,-425.431137,-425.476005,9
121395,CCCC1COCCO1,0.2443,83.08,-0.2322,0.0921,0.3243,0.206439,35.287,-425.433217,-425.423785,-425.422841,-425.467913,9
121396,CCCC1COCOC1,1.9475,82.03,-0.2554,0.0813,0.3367,0.207042,34.967,-425.435329,-425.425972,-425.425028,-425.470011,9
121397,CCCC1OCCCO1,1.6082,83.02,-0.2564,0.0938,0.3501,0.206525,35.208,-425.444483,-425.435103,-425.434159,-425.479141,9
121398,CCOC1CCCCC1,0.972,90.19,-0.2418,0.0854,0.3272,0.230322,36.882,-389.517272,-389.507565,-389.506621,-389.55232,9
121399,CCOC1CCCCO1,1.3853,83.57,-0.246,0.0913,0.3373,0.206536,35.211,-425.444556,-425.43519,-425.434245,-425.479177,9
121400,CCOC1CCCOC1,0.6555,83.2,-0.2347,0.0876,0.3223,0.206446,35.308,-425.432852,-425.423346,-425.422402,-425.468093,9
121401,CCOC1CCOCC1,1.6391,83.28,-0.247,0.0871,0.334,0.206407,35.272,-425.434056,-425.424607,-425.423663,-425.468934,9
121402,CCOC1COCCO1,1.1445,76.65,-0.2362,0.0946,0.3308,0.182582,33.666,-461.358053,-461.348893,-461.347949,-461.392662,9
121403,CCOC1COCOC1,1.5983,75.65,-0.2439,0.0813,0.3251,0.182847,33.544,-461.354202,-461.344985,-461.344041,-461.389259,9
121404,COCC1CCCCC1,0.8976,90.1,-0.2497,0.0891,0.3388,0.230644,36.58,-389.510371,-389.500726,-389.499782,-389.545062,9
121405,COCC1CCCCO1,0.3233,83.33,-0.2439,0.0878,0.3317,0.206671,35.071,-425.429907,-425.420487,-425.419543,-425.464555,9
121406,COCC1CCCOC1,2.2412,83.16,-0.2416,0.0855,0.3271,0.206801,34.975,-425.427,-425.417602,-425.416658,-425.461566,9
121407,COCC1CCOCC1,1.747,83.15,-0.2441,0.0888,0.3329,0.206817,34.937,-425.42744,-425.418064,-425.417119,-425.461979,9
121408,COCC1CCOCO1,1.4698,75.89,-0.2577,0.0834,0.3411,0.183037,33.285,-461.352733,-461.343623,-461.342679,-461.387199,9
121409,COCC1COCCO1,1.1514,76.44,-0.234,0.0775,0.3115,0.182724,33.509,-461.344361,-461.335169,-461.334225,-461.378922,9
121410,COCC1COCOC1,2.6943,75.59,-0.2565,0.0798,0.3363,0.183225,33.184,-461.34877,-461.339668,-461.338724,-461.383199,9
121411,COCC1OCCCO1,1.5176,76.48,-0.2466,0.0856,0.3321,0.18264,33.29,-461.350806,-461.341709,-461.340765,-461.385227,9
121412,C1CCC(CC1)CCO,1.3788,89.23,-0.2605,0.0801,0.3406,0.230905,37.173,-389.515538,-389.505796,-389.504852,-389.550436,9
121413,OCCC1CCCCO1,2.1485,82.4,-0.2431,0.0816,0.3247,0.207013,35.628,-425.438865,-425.42942,-425.428475,-425.47351,9
121414,OCCC1CCCOC1,0.3973,82.32,-0.2435,0.0772,0.3207,0.207116,35.534,-425.432463,-425.422991,-425.422047,-425.467193,9
121415,C1COCCC1CCO,1.8926,82.3,-0.2448,0.0773,0.3221,0.207143,35.483,-425.432665,-425.423228,-425.422284,-425.467301,9
121416,OCCC1CCOCO1,1.207,75.06,-0.2536,0.078,0.3317,0.18347,33.791,-461.361567,-461.352462,-461.351518,-461.395959,9
121417,OCCC1COCCO1,1.539,75.52,-0.2351,0.0788,0.3139,0.183168,34.009,-461.35338,-461.344196,-461.343251,-461.387856,9
121418,C1C(COCO1)CCO,1.7109,74.8,-0.2576,0.0735,0.3311,0.183632,33.688,-461.355124,-461.345983,-461.345039,-461.389642,9
121419,C1COC(OC1)CCO,2.5512,75.44,-0.2598,0.0811,0.3409,0.183276,33.91,-461.36434,-461.355225,-461.354281,-461.398731,9
121420,C1COCCN1CCO,1.4645,79.49,-0.2307,0.0776,0.3084,0.196317,33.739,-441.470782,-441.461966,-441.461021,-441.50474,9
121421,CC(=O)C(=NCCO)N,1.9344,77.07,-0.2468,-0.0589,0.1879,0.156976,37.05,-456.370144,-456.359639,-456.358695,-456.406695,9
121422,CCCN=C(C(=O)C)N,2.0255,84.29,-0.2353,-0.0487,0.1866,0.180146,38.753,-420.44361,-420.432624,-420.43168,-420.48066,9
121423,CCCN=C(C(=O)N)N,1.9225,79.88,-0.2327,-0.0191,0.2136,0.170189,38.12,-436.519946,-436.509339,-436.508395,-436.556249,9
121424,C(CO)N=C(C(=O)N)N,1.0539,72.84,-0.2456,-0.0295,0.2161,0.147084,36.427,-472.44574,-472.435625,-472.434681,-472.481471,9
121425,NC(=NCC[NH3+])C([O-])=O,4.2417,72.51,-0.2385,-0.0421,0.1964,0.147358,35.527,-472.444734,-472.434643,-472.433699,-472.480882,9
121426,CC(=NCCO)NC=O,0.7558,80.38,-0.2512,-0.0253,0.2259,0.157813,35.531,-456.373482,-456.363232,-456.362288,-456.410439,9
121427,CC(=NCCO)OC=O,4.2884,73.86,-0.2631,-0.0272,0.2359,0.144502,34.974,-476.245105,-476.234799,-476.233854,-476.282127,9
121428,CCCN=C(C)NC=O,1.8361,88.21,-0.2454,-0.0121,0.2333,0.180794,37.297,-420.449112,-420.438332,-420.437388,-420.487012,9
121429,CCCN=C(C)OC=O,4.3942,81.29,-0.2568,-0.0169,0.2399,0.16744,36.731,-440.322218,-440.311334,-440.31039,-440.360186,9
121430,CCCN=C(N)NC=O,0.8845,82.7,-0.2244,-0.0085,0.2159,0.170614,36.585,-436.512717,-436.50247,-436.501526,-436.54884,9
121431,C(CO)N=C(N)NC=O,1.7935,75.77,-0.2362,-0.0175,0.2186,0.147522,34.884,-472.439224,-472.429408,-472.428464,-472.474963,9
121432,CCCN=C(C)OCC,0.6642,90.89,-0.2399,0.0362,0.2761,0.214372,40.636,-405.570538,-405.558781,-405.557837,-405.609366,9
121433,CCOC(=NCCO)C,2.7206,83.2,-0.2437,0.0223,0.266,0.191443,38.789,-441.495622,-441.484446,-441.483501,-441.53356,9
121434,CCCN=C(C#N)NC,2.8807,86.73,-0.2389,-0.0363,0.2026,0.169322,37.513,-399.348228,-399.337275,-399.33633,-399.385345,9
121435,CCCN=C(C#C)OC,0.5358,87.0,-0.2491,-0.0232,0.226,0.167711,37.645,-403.118852,-403.108095,-403.107151,-403.155708,9
121436,CCCN=C(C#N)OC,3.345,81.6,-0.2758,-0.0474,0.2284,0.157329,35.732,-419.221238,-419.210799,-419.209855,-419.257838,9
121437,CNC(=NCCO)C#N,3.5625,79.39,-0.246,-0.047,0.199,0.14634,35.791,-435.271526,-435.261055,-435.260111,-435.308095,9
121438,COC(=NCCO)C#C,2.8126,80.96,-0.251,-0.0388,0.2122,0.144125,36.13,-439.027987,-439.017505,-439.016561,-439.064807,9
121439,COC(=NCCO)C#N,2.6166,74.37,-0.2669,-0.0585,0.2085,0.134304,34.039,-455.143401,-455.133465,-455.132521,-455.179397,9
121440,CCCN=C(C=O)NC,0.5865,86.98,-0.2209,-0.0669,0.154,0.179997,38.166,-420.419829,-420.408637,-420.407693,-420.457833,9
121441,CCCN=C(C=O)OC,1.7033,80.8,-0.2412,-0.0717,0.1695,0.167899,36.6,-440.292892,-440.28223,-440.281286,-440.32951,9
121442,CNC(=NCCO)C=O,1.904,79.46,-0.232,-0.0786,0.1534,0.157119,36.311,-456.34485,-456.334203,-456.333258,-456.382246,9
121443,COC(=NCCO)C=O,2.8859,73.48,-0.2482,-0.0812,0.167,0.144716,34.917,-476.216968,-476.206818,-476.205874,-476.253175,9
121444,CCC(=NCCO)OC,3.1297,82.84,-0.2426,0.0109,0.2535,0.191778,38.705,-441.477882,-441.466649,-441.465705,-441.515924,9
121445,CCCN=C(CC)OC,0.6695,90.17,-0.2393,0.034,0.2734,0.215103,40.314,-405.564252,-405.552654,-405.551709,-405.602802,9
121446,CCCN=C(CO)OC,1.4188,82.65,-0.2427,0.0246,0.2673,0.191788,38.94,-441.48352,-441.472238,-441.471294,-441.521708,9
121447,COC(=NCCO)CO,2.926,75.21,-0.2435,0.0014,0.2449,0.169,37.162,-477.405882,-477.395171,-477.394226,-477.443136,9
121448,CC1CC(O1)=NCCO,4.5485,80.52,-0.243,0.0207,0.2637,0.170012,34.583,-440.285446,-440.275844,-440.2749,-440.32112,9
121449,CCCN=C1CC(C)O1,2.3667,87.85,-0.2438,0.0337,0.2775,0.192795,36.466,-404.36077,-404.350566,-404.349622,-404.397441,9
121450,CCCN=C1OC2CC12,2.108,84.19,-0.2474,0.0226,0.27,0.17008,33.255,-403.118375,-403.109263,-403.108318,-403.153695,9
121451,OCCN=C1OC2CC12,4.2606,77.12,-0.246,0.0101,0.2561,0.147329,31.358,-439.042765,-439.034278,-439.033334,-439.07698,9
121452,CCCN=C1CN=CN1,3.0085,84.96,-0.2253,-0.0049,0.2205,0.171213,33.844,-399.355892,-399.34641,-399.345466,-399.391322,9
121453,C1C(=NCCO)NC=N1,3.5791,77.7,-0.2351,-0.0146,0.2205,0.148568,31.857,-435.280554,-435.271716,-435.270772,-435.315258,9
121454,CC1COC1=NCCO,4.1907,79.76,-0.2444,0.0189,0.2633,0.170299,34.453,-440.280154,-440.270467,-440.269523,-440.316044,9
121455,CCCN=C1NCC1O,2.3268,83.83,-0.2313,0.0261,0.2575,0.181284,36.575,-420.394955,-420.384594,-420.38365,-420.431873,9
121456,CCCN=C1OCC1C,2.0801,87.19,-0.2455,0.0315,0.277,0.193041,36.349,-404.355659,-404.345342,-404.344397,-404.392679,9
121457,CCCN=C1OCC1N,0.878,83.56,-0.2404,0.0231,0.2635,0.182265,35.922,-420.398456,-420.388239,-420.387295,-420.435458,9
121458,CCCN=C1OCC1O,0.6089,79.87,-0.255,0.0165,0.2715,0.16925,35.226,-440.276096,-440.265898,-440.264954,-440.313259,9
121459,NC1COC1=NCCO,2.9632,76.19,-0.2474,0.011,0.2584,0.1596,34.003,-456.322639,-456.313089,-456.312145,-456.358289,9
121460,OCCN=C1NCC1O,3.507,76.7,-0.2373,0.0144,0.2517,0.158589,34.738,-456.319284,-456.309437,-456.308493,-456.355501,9
121461,OCCN=C1OCC1O,2.7593,72.67,-0.2512,0.0044,0.2556,0.14652,33.351,-476.19958,-476.190018,-476.189074,-476.235574,9
121462,CCCN=C1OCC=C1,2.9355,88.17,-0.2325,-0.0269,0.2056,0.170705,33.137,-403.1749,-403.165691,-403.164747,-403.210927,9
121463,C1C=CC(=NCCO)O1,5.0383,81.01,-0.2382,-0.0364,0.2019,0.148143,31.172,-439.099661,-439.091094,-439.09015,-439.134281,9
121464,CCCN=C1CCCO1,2.8578,86.96,-0.2404,0.0321,0.2725,0.194579,34.852,-404.37867,-404.368995,-404.368051,-404.414715,9
121465,CCCN=C1COCO1,1.255,79.63,-0.2523,0.0233,0.2755,0.170741,33.148,-440.296868,-440.287388,-440.286444,-440.333081,9
121466,C1CC(=NCCO)OC1,4.9399,79.7,-0.2392,0.0204,0.2596,0.171979,32.881,-440.303641,-440.294585,-440.293641,-440.338832,9
121467,C1C(=NCCO)OCO1,3.2382,72.21,-0.2481,0.0099,0.258,0.147898,31.3,-476.221281,-476.212398,-476.211453,-476.256459,9
121468,C1COC(=NCCO)N1,5.4984,76.89,-0.2261,0.0488,0.2749,0.161,32.222,-456.355377,-456.346433,-456.345489,-456.390634,9
121469,CCOC=NC(C)(C)C,2.6274,92.06,-0.2419,0.0285,0.2705,0.2133,41.73,-405.559994,-405.548379,-405.547435,-405.597798,9
121470,CCOC=NC(C)C#C,2.6345,85.72,-0.2469,0.0239,0.2708,0.167122,37.957,-403.114085,-403.103312,-403.102367,-403.151081,9
121471,CCOC=NC(C)C#N,2.1259,80.93,-0.2642,0.0068,0.271,0.156865,35.908,-419.222886,-419.212451,-419.211507,-419.259752,9
121472,CCCN=CN(C)C=O,3.0488,87.65,-0.245,-0.0089,0.2362,0.18104,36.922,-420.441788,-420.431136,-420.430192,-420.478342,9
121473,CCOC=NC(C)C=O,4.1868,81.87,-0.2392,-0.0194,0.2198,0.166846,36.886,-440.292241,-440.2814,-440.280456,-440.329968,9
121474,CN(C=NCCO)C=O,1.8868,81.4,-0.2528,-0.0233,0.2295,0.158079,35.046,-456.368203,-456.358096,-456.357152,-456.404369,9
121475,CCOC=NC(C)CC,2.7172,92.43,-0.245,0.0256,0.2707,0.214171,40.633,-405.561302,-405.549685,-405.548741,-405.599463,9
121476,CCOC=NC(C)CO,4.5389,85.59,-0.2454,0.0133,0.2587,0.191397,38.735,-441.485566,-441.474431,-441.473487,-441.52356,9
121477,CCOC=NC1(CC1)C,2.6709,90.81,-0.2237,0.027,0.2508,0.191666,37.767,-404.338771,-404.328365,-404.327421,-404.375054,9
121478,CCOC=NC1CC1C,2.7428,92.01,-0.2236,0.0245,0.2481,0.19167,37.476,-404.3389,-404.328256,-404.327312,-404.37665,9
121479,CCOC=NC1CC1O,4.5798,84.43,-0.2265,0.0099,0.2363,0.168379,35.924,-440.262303,-440.252177,-440.251233,-440.298985,9
121480,CCOC=NC1CCC1,2.764,88.86,-0.2392,0.026,0.2653,0.193081,35.765,-404.336896,-404.326838,-404.325894,-404.373562,9
121481,CCOC=NC1COC1,4.5855,82.7,-0.2393,0.0129,0.2523,0.169191,33.942,-440.256137,-440.246222,-440.245278,-440.292906,9
121482,CCOC=NCC#CC,3.3653,87.29,-0.2395,0.0291,0.2687,0.167622,37.371,-403.121886,-403.110734,-403.10979,-403.160592,9
121483,CC(=O)NC=NCCO,3.3206,80.79,-0.2508,-0.0204,0.2304,0.157475,35.972,-456.380906,-456.370444,-456.3695,-456.418174,9
121484,CC(=O)OC=NCCO,2.2838,75.59,-0.2576,-0.0279,0.2297,0.144672,34.756,-476.253371,-476.243135,-476.242191,-476.290406,9
121485,CCCN=CNC(=O)C,1.7903,87.31,-0.2421,-0.0084,0.2337,0.18052,37.654,-420.455433,-420.444489,-420.443545,-420.49304,9
121486,CCCN=CNC(=O)N,2.4872,83.34,-0.2389,0.0108,0.2496,0.170281,37.265,-436.518187,-436.507675,-436.506731,-436.554615,9
121487,CCCN=COC(=O)C,0.4733,83.0,-0.2601,-0.0179,0.2422,0.167519,36.564,-440.330159,-440.319363,-440.318419,-440.367819,9
121488,CCCN=COC(=O)N,1.3322,77.56,-0.2489,0.0106,0.2595,0.157282,36.394,-456.393312,-456.382761,-456.381817,-456.430006,9
121489,CCNC=[NH+]CC([O-])=O,7.8035,80.26,-0.2304,0.0101,0.2404,0.158053,35.173,-456.38819,-456.377969,-456.377025,-456.425909,9
121490,CCOC=NCC(=O)C,2.3506,81.14,-0.2382,-0.0138,0.2243,0.167008,36.839,-440.302391,-440.291618,-440.290674,-440.339863,9
121491,CCOC=NCC(=O)N,2.0638,77.2,-0.2384,0.013,0.2514,0.157235,36.263,-456.373496,-456.36301,-456.362066,-456.41064,9
121492,C(CO)N=CNC(=O)N,4.4184,76.82,-0.2464,-0.002,0.2443,0.147158,35.602,-472.444016,-472.43394,-472.432996,-472.480414,9
121493,C(CO)N=COC(=O)N,3.3102,71.53,-0.2542,-0.0046,0.2496,0.134193,34.565,-492.319996,-492.309835,-492.308891,-492.356795,9
121494,CC(C)OC=NCCO,4.7574,85.58,-0.2438,0.0161,0.2599,0.191431,38.657,-441.487172,-441.47623,-441.475286,-441.524582,9
121495,CCCN=COC(C)C,2.8624,91.63,-0.2386,0.0326,0.2711,0.214248,40.677,-405.559042,-405.547516,-405.546571,-405.596756,9
121496,CCOC=NCC(C)C,2.6979,92.5,-0.2446,0.0252,0.2698,0.214244,40.473,-405.559086,-405.547511,-405.546567,-405.59731,9
121497,CCOC=NCC(C)O,1.9085,83.52,-0.2316,0.0302,0.2617,0.190936,39.346,-441.480748,-441.469518,-441.468574,-441.518352,9
121498,CCCN=COC1CC1,2.8157,87.76,-0.2418,0.0278,0.2696,0.192143,36.89,-404.328373,-404.317985,-404.317041,-404.365332,9
121499,CCOC=NCC1CC1,2.9546,86.75,-0.2403,0.0323,0.2726,0.192715,36.586,-404.330203,-404.319953,-404.319009,-404.36688,9
121500,CCOC=NCC1CN1,1.504,83.44,-0.2449,0.0255,0.2704,0.181712,35.521,-420.370676,-420.360613,-420.359669,-420.407162,9
121501,CCOC=NCC1CO1,1.9786,80.57,-0.2433,0.0237,0.267,0.168476,35.029,-440.252879,-440.242629,-440.241685,-440.290271,9
121502,C1CC1OC=NCCO,4.5814,81.95,-0.2462,0.0112,0.2574,0.169274,34.914,-440.256136,-440.246294,-440.24535,-440.292746,9
121503,CCCN=COCC#C,2.6557,86.39,-0.2523,0.0172,0.2696,0.167424,37.16,-403.107115,-403.096379,-403.095435,-403.144795,9
121504,CCCN=COCC#N,3.0478,81.82,-0.2678,-0.003,0.2647,0.156985,35.216,-419.211134,-419.20073,-419.199785,-419.248733,9
121505,CCOC=NCCC#C,3.1943,88.62,-0.248,0.0178,0.2657,0.167445,37.27,-403.114542,-403.103685,-403.10274,-403.152289,9
121506,CCOC=NCCC#N,5.6708,83.44,-0.2644,0.0047,0.2691,0.157195,35.176,-419.223438,-419.21294,-419.211996,-419.261128,9
121507,C#CCOC=NCCO,4.4389,79.65,-0.2492,0.0052,0.2544,0.144605,35.291,-439.030947,-439.020767,-439.019822,-439.068092,9
121508,C(CO)N=COCC#N,3.6734,74.92,-0.2594,-0.0124,0.247,0.134079,33.421,-455.134186,-455.124307,-455.123362,-455.171324,9
121509,CCCN=COCC=O,2.571,82.98,-0.2591,-0.0403,0.2188,0.166756,36.322,-440.286409,-440.27546,-440.274516,-440.325232,9
121510,CCOC=NCCC=O,3.8571,83.82,-0.2437,-0.0204,0.2234,0.167275,36.085,-440.291481,-440.280621,-440.279677,-440.329955,9
121511,C(CO)N=COCC=O,2.8643,75.69,-0.2555,-0.046,0.2095,0.143915,34.495,-476.209849,-476.199441,-476.198496,-476.248347,9
121512,CC#CC#CCCCO,1.2399,101.31,-0.2257,0.0016,0.2273,0.15631,37.425,-385.848383,-385.837121,-385.836177,-385.888246,9
121513,CCCCC#CC#CC,0.2698,109.06,-0.2245,0.0027,0.2272,0.179814,38.664,-349.929175,-349.91773,-349.916786,-349.969332,9
121514,CCOCC#CC#CC,0.7278,102.53,-0.229,-0.0113,0.2177,0.155607,36.983,-385.840632,-385.829427,-385.828483,-385.88067,9
121515,CC#CC#CCCOC,1.2307,101.71,-0.2279,-0.0016,0.2263,0.15615,36.783,-385.841802,-385.830631,-385.829687,-385.88161,9
121516,CC(=O)C#CCCCO,4.8459,84.6,-0.2523,-0.0439,0.2083,0.155529,37.055,-423.014759,-423.003603,-423.002659,-423.054302,9
121517,CCCCC#CC(=O)C,3.5854,92.07,-0.2512,-0.0428,0.2084,0.179061,38.295,-387.095795,-387.084465,-387.083521,-387.135218,9
121518,CCCCC#CC(=O)N,3.9256,87.87,-0.2481,-0.014,0.2341,0.168637,38.104,-403.165825,-403.154513,-403.153569,-403.205302,9
121519,CC[NH2+]CC#CC([O-])=O,5.5499,79.53,-0.2452,-0.0376,0.2076,0.145858,35.123,-439.075034,-439.064734,-439.06379,-439.113008,9
121520,CCOCC#CC(=O)C,4.2872,85.83,-0.2569,-0.0476,0.2092,0.154815,36.645,-423.006686,-422.995604,-422.99466,-423.045415,9
121521,CCOCC#CC(=O)N,4.786,81.61,-0.2554,-0.0188,0.2365,0.144368,36.466,-439.076494,-439.065426,-439.064481,-439.115372,9
121522,C[NH2+]CCC#CC([O-])=O,7.1199,78.02,-0.2563,-0.0275,0.2288,0.146735,34.324,-439.074002,-439.064018,-439.063074,-439.111494,9
121523,CC(=O)C#CCCOC,2.5381,85.15,-0.2547,-0.0461,0.2086,0.155306,36.5,-423.008415,-422.997332,-422.996388,-423.047668,9
121524,COCCC#CC(=O)N,2.8291,80.93,-0.252,-0.017,0.235,0.144761,36.342,-439.078644,-439.067476,-439.066532,-439.118265,9
121525,C(CC#CC(=O)N)CO,5.2415,80.42,-0.2493,-0.0151,0.2342,0.145092,36.868,-439.084783,-439.073638,-439.072693,-439.124734,9
121526,[NH3+]CCCC#CC([O-])=O,7.8809,77.22,-0.2538,-0.0174,0.2364,0.147729,33.98,-439.086971,-439.077398,-439.076454,-439.12211,9
121527,CC(C)C#CCCCO,1.3166,93.03,-0.2401,0.0598,0.2999,0.202958,40.782,-388.270705,-388.258905,-388.25796,-388.310313,9
121528,CC(O)C#CCCCO,3.0861,85.68,-0.2489,0.0415,0.2904,0.179362,39.58,-424.193198,-424.181656,-424.180711,-424.232217,9
121529,CCCCC#CC(C)C,0.1998,100.49,-0.2387,0.0607,0.2993,0.226406,42.023,-352.351343,-352.339354,-352.33841,-352.391237,9
121530,CCCCC#CC(C)O,1.8802,93.15,-0.2469,0.0431,0.29,0.202892,40.827,-388.27392,-388.262201,-388.261257,-388.312834,9
121531,CCOCC#CC(C)C,0.792,94.25,-0.2406,0.0407,0.2813,0.202225,40.352,-388.263927,-388.252166,-388.251222,-388.304229,9
121532,CCOCC#CC(C)O,2.5336,86.91,-0.2507,0.033,0.2837,0.178637,39.18,-424.186011,-424.174516,-424.173572,-424.224734,9
121533,CC(C)C#CCCOC,1.107,93.55,-0.2426,0.0576,0.3002,0.202739,40.201,-388.264329,-388.252619,-388.251675,-388.303568,9
121534,COCCC#CC(C)O,0.9824,86.23,-0.2522,0.0399,0.2922,0.179104,39.021,-424.186894,-424.175404,-424.17446,-424.226311,9
121535,CCCCC#CC1CC1,0.1001,98.76,-0.2249,0.0558,0.2807,0.204611,38.178,-351.127782,-351.117028,-351.116084,-351.165526,9
121536,CCCCC#CC1CN1,2.0755,95.12,-0.2275,0.0396,0.2671,0.193413,37.182,-367.166986,-367.156344,-367.1554,-367.205368,9
121537,CCCCC#CC1CO1,2.1586,91.22,-0.2449,0.0304,0.2753,0.180415,36.457,-387.045856,-387.035285,-387.034341,-387.084249,9
121538,CCOCC#CC1CC1,0.761,92.48,-0.2374,0.0388,0.2762,0.180347,36.528,-387.04085,-387.030305,-387.029361,-387.078891,9
121539,CCOCC#CC1CN1,1.8651,88.64,-0.2361,0.0256,0.2616,0.169256,35.507,-403.079501,-403.069136,-403.068192,-403.11705,9
121540,CCOCC#CC1CO1,1.8976,84.54,-0.2539,0.0162,0.2701,0.156235,34.788,-422.957962,-422.947668,-422.946724,-422.995702,9
121541,COCCC#CC1CC1,1.2087,91.52,-0.2304,0.0549,0.2853,0.180763,36.405,-387.041052,-387.030499,-387.029555,-387.079621,9
121542,COCCC#CC1CN1,2.2541,87.85,-0.232,0.0365,0.2685,0.169637,35.39,-403.079923,-403.069528,-403.068584,-403.118053,9
121543,COCCC#CC1CO1,1.1777,84.26,-0.2503,0.0249,0.2752,0.156641,34.664,-422.958753,-422.948431,-422.947487,-422.997231,9
121544,C1CC1C#CCCCO,1.3007,91.24,-0.2265,0.0544,0.2808,0.181064,36.951,-387.047227,-387.036629,-387.035685,-387.085075,9
121545,OCCCC#CC1CN1,2.6042,87.06,-0.2286,0.0412,0.2698,0.169943,35.928,-403.086366,-403.075919,-403.074975,-403.124573,9
121546,OCCCC#CC1CO1,2.4144,83.29,-0.2468,0.0283,0.2751,0.156903,35.215,-422.965265,-422.954889,-422.953945,-423.003704,9
121547,CCCCC#CCC#C,0.9231,94.75,-0.2459,0.0415,0.2874,0.179323,38.882,-349.90146,-349.890265,-349.889321,-349.940071,9
121548,CCCCC#CCC#N,4.1467,89.36,-0.2657,0.0223,0.288,0.169023,36.787,-366.00917,-365.998347,-365.997403,-366.048632,9
121549,CCOCC#CCC#C,1.0316,88.13,-0.2489,0.0318,0.2807,0.155128,37.208,-385.813726,-385.802785,-385.801841,-385.852275,9
121550,CCOCC#CCC#N,4.0717,83.13,-0.2624,0.013,0.2754,0.144823,35.135,-401.920715,-401.91013,-401.909186,-401.959259,9
121551,COCCC#CCC#C,0.8972,87.11,-0.2506,0.0399,0.2905,0.155528,37.079,-385.814482,-385.803526,-385.802582,-385.854421,9
121552,COCCC#CCC#N,2.8463,82.08,-0.2629,0.0172,0.2801,0.145264,34.99,-401.921793,-401.911201,-401.910257,-401.961318,9
121553,C#CCC#CCCCO,1.6618,86.95,-0.2477,0.0419,0.2896,0.155783,37.642,-385.820934,-385.809919,-385.808975,-385.860074,9
121554,C(CC#CCC#N)CO,4.4184,82.08,-0.2677,0.0208,0.2884,0.145527,35.538,-401.928397,-401.91776,-401.916816,-401.967405,9
121555,CCCCC#CCC=O,2.8596,90.46,-0.2445,-0.026,0.2185,0.179097,37.765,-387.083726,-387.072497,-387.071553,-387.123653,9
121556,CCOCC#CCC=O,2.7841,84.23,-0.2485,-0.0295,0.2189,0.154874,36.125,-422.995916,-422.984927,-422.983983,-423.035091,9
121557,COCCC#CCC=O,1.8986,83.41,-0.2482,-0.0286,0.2196,0.155366,35.967,-422.996517,-422.985556,-422.984612,-423.035824,9
121558,C(CC#CCC=O)CO,3.3596,83.05,-0.2457,-0.0266,0.2191,0.155549,36.533,-423.003115,-422.992052,-422.991108,-423.043303,9
121559,CCCC#CCCCO,1.2755,93.32,-0.2397,0.0632,0.3028,0.203257,40.195,-388.270203,-388.258404,-388.25746,-388.310365,9
121560,CCCC#CCCOC,1.1456,93.84,-0.2421,0.0618,0.3039,0.203002,39.633,-388.263858,-388.252122,-388.251178,-388.303944,9
121561,CCCC#CCOCC,0.7707,94.57,-0.2401,0.0443,0.2844,0.202643,39.763,-388.263368,-388.25167,-388.250725,-388.302631,9
121562,CCCCC#CCCC,0.1716,100.79,-0.238,0.0649,0.3029,0.226731,41.444,-352.350793,-352.338802,-352.337858,-352.391129,9
121563,CCCCC#CCCO,1.5033,93.0,-0.2412,0.0624,0.3036,0.203305,40.17,-388.271159,-388.259371,-388.258427,-388.311576,9
121564,CCCCC#CCOC,0.9048,94.41,-0.2407,0.0427,0.2833,0.202728,39.655,-388.258005,-388.24626,-388.245316,-388.297998,9
121565,CCOCC#CCCO,1.6273,86.77,-0.2441,0.0416,0.2857,0.179174,38.497,-424.183675,-424.172158,-424.171214,-424.22322,9
121566,CCOCC#CCOC,1.0359,88.22,-0.2498,0.0352,0.285,0.178569,37.997,-424.170272,-424.158792,-424.157848,-424.209378,9
121567,COCC#CCCCO,1.2949,86.97,-0.2424,0.0413,0.2837,0.179248,38.407,-424.177322,-424.165767,-424.164823,-424.217081,9
121568,COCCC#CCCO,1.3766,86.1,-0.2464,0.0588,0.3052,0.179566,38.361,-424.184184,-424.172645,-424.171701,-424.224544,9
121569,COCCC#CCOC,1.4376,87.45,-0.2456,0.0393,0.2849,0.178996,37.848,-424.17092,-424.159431,-424.158487,-424.210629,9
121570,C(CC#CCCO)CO,1.8949,85.42,-0.2431,0.0593,0.3024,0.179821,38.924,-424.190546,-424.178942,-424.177998,-424.231393,9
121571,CC#CC(=O)CCCO,4.6463,83.96,-0.2538,-0.0443,0.2094,0.155165,37.207,-423.016173,-423.004806,-423.003862,-423.056372,9
121572,CC#CC(=O)NCCO,3.9314,81.65,-0.2453,-0.0106,0.2347,0.145297,36.193,-439.087,-439.076098,-439.075154,-439.126623,9
121573,CC#CC(=O)OCCO,2.8394,77.02,-0.2693,-0.0363,0.233,0.132883,34.707,-458.962843,-458.952317,-458.951373,-459.002378,9
121574,CCCCC(=O)C#CC,3.3916,91.33,-0.2515,-0.0427,0.2089,0.178669,38.453,-387.096698,-387.085149,-387.084205,-387.136837,9
121575,CCCNC(=O)C#CC,3.8704,88.96,-0.245,-0.0126,0.2324,0.16846,37.783,-403.16476,-403.153406,-403.152462,-403.205174,9
121576,CCCOC(=O)C#CC,2.3979,84.82,-0.2618,-0.0278,0.2341,0.155934,36.364,-423.041387,-423.030352,-423.029408,-423.080397,9
121577,CCOCC(=O)C#CC,4.2815,85.19,-0.2539,-0.0449,0.209,0.154697,36.708,-423.008323,-422.997109,-422.996165,-423.047788,9
121578,CC#CC(=O)CCOC,2.5153,84.63,-0.2533,-0.0469,0.2064,0.154926,36.682,-423.009038,-422.997753,-422.996809,-423.048673,9
121579,CC(=O)C(=N)NCCO,3.386,76.03,-0.2309,-0.0441,0.1869,0.157309,36.415,-456.365773,-456.355246,-456.354302,-456.402715,9
121580,CC(=O)C(=O)CCCO,1.2478,73.38,-0.2401,-0.0819,0.1582,0.15473,36.882,-460.192361,-460.181348,-460.180404,-460.230521,9
121581,CC(=O)C(=O)NCCO,2.2967,71.5,-0.236,-0.0567,0.1793,0.145176,35.51,-476.269697,-476.259268,-476.258324,-476.306773,9
121582,CC(=O)C(=O)OCCO,1.6391,66.71,-0.2577,-0.0759,0.1819,0.132386,34.391,-496.138082,-496.127859,-496.126915,-496.175381,9
121583,CCCCC(=O)C(=O)C,0.2468,80.54,-0.2378,-0.0802,0.1577,0.178201,38.158,-424.272791,-424.261564,-424.26062,-424.311109,9
121584,CCCCC(=O)C(=N)N,1.7862,82.02,-0.2469,-0.0495,0.1973,0.180733,38.306,-420.446803,-420.436012,-420.435068,-420.483927,9
121585,CCCCC(=O)C(=O)N,1.1109,76.96,-0.2389,-0.0604,0.1785,0.168509,37.395,-440.348967,-440.338256,-440.337312,-440.386118,9
121586,CCCNC(=N)C(=O)C,0.4126,83.13,-0.2249,-0.0545,0.1704,0.18037,38.306,-420.442479,-420.431408,-420.430463,-420.480626,9
121587,CCCNC(=N)C(=O)N,1.7055,79.42,-0.2255,-0.0231,0.2024,0.170572,37.507,-436.513607,-436.503018,-436.502074,-436.550709,9
121588,CCCNC(=[NH2+])C([O-])=O,9.2167,75.57,-0.2277,-0.0297,0.1979,0.158324,35.559,-456.39681,-456.386604,-456.38566,-456.434539,9
121589,CCCNC(=O)C(=O)C,1.4114,78.67,-0.2381,-0.0592,0.1789,0.168461,36.973,-440.347941,-440.337122,-440.336178,-440.385862,9
121590,CCCNC(=O)C(=N)N,1.3621,79.74,-0.237,-0.0165,0.2205,0.170818,37.208,-436.522447,-436.511946,-436.511002,-436.559479,9
121591,CCCNC(=O)C(=O)N,0.4621,75.0,-0.2388,-0.0277,0.2111,0.158928,36.046,-456.425426,-456.415148,-456.414204,-456.462345,9
121592,CCCOC(=O)C(=O)C,1.5634,73.89,-0.25,-0.0682,0.1818,0.155791,35.902,-460.215879,-460.205295,-460.20435,-460.253214,9
121593,CCCOC(=O)C(=N)N,1.0143,75.65,-0.2447,-0.0322,0.2125,0.157926,36.182,-456.38822,-456.377911,-456.376967,-456.424771,9
121594,CCCOC(=O)C(=O)N,1.7999,70.67,-0.2481,-0.0421,0.206,0.1457,35.34,-476.291744,-476.281458,-476.280514,-476.328567,9
121595,CC[NH2+]CC(=O)C([O-])=O,12.1634,71.8,-0.1965,-0.0247,0.1718,0.146882,33.437,-476.214565,-476.205014,-476.20407,-476.249839,9
121596,CCOCC(=O)C(=O)C,0.8285,74.67,-0.2412,-0.0838,0.1575,0.154127,36.48,-460.184535,-460.173601,-460.172657,-460.22237,9
121597,CCOCC(=O)C(=N)N,2.0335,76.01,-0.2477,-0.0522,0.1955,0.156659,36.675,-456.359079,-456.348559,-456.347614,-456.395702,9
121598,CCOCC(=O)C(=O)N,0.4938,71.08,-0.2423,-0.0636,0.1787,0.144458,35.707,-476.260885,-476.250475,-476.249531,-476.29754,9
121599,C[NH2+]CCC(=O)C([O-])=O,20.8468,76.64,-0.149,-0.0438,0.1052,0.145981,34.627,-476.176524,-476.166086,-476.165142,-476.215384,9
121600,CC(=O)C(=O)CCOC,1.123,73.95,-0.2423,-0.084,0.1583,0.154407,36.375,-460.184817,-460.173843,-460.172899,-460.222932,9
121601,COCCC(=O)C(=N)N,2.0709,75.46,-0.2492,-0.0536,0.1956,0.156936,36.541,-456.358931,-456.348391,-456.347447,-456.395785,9
121602,COCCC(=O)C(=O)N,2.0857,70.38,-0.2432,-0.0648,0.1784,0.144712,35.616,-476.260848,-476.250391,-476.249447,-476.297782,9
121603,C(CC(=O)C(=N)N)CO,1.7033,74.35,-0.241,-0.0579,0.183,0.157521,37.09,-456.363727,-456.353177,-456.352232,-456.400432,9
121604,C(CO)NC(=O)C(=N)N,2.5431,71.64,-0.243,-0.025,0.218,0.147653,35.755,-472.443676,-472.433561,-472.432617,-472.480282,9
121605,C(COC(=O)C(=N)N)O,1.2394,67.35,-0.2445,-0.0452,0.1993,0.134929,34.83,-492.313288,-492.303362,-492.302418,-492.349435,9
121606,C(CO)NC(=N)C(=O)N,2.6414,72.28,-0.2279,-0.0132,0.2147,0.147496,35.679,-472.442394,-472.432319,-472.431374,-472.478503,9
121607,C(CC(=O)C(=O)N)CO,0.573,69.79,-0.2411,-0.0622,0.1789,0.145046,36.118,-476.268582,-476.258082,-476.257138,-476.305599,9
121608,C(CO)NC(=O)C(=O)N,1.7439,67.83,-0.2366,-0.0257,0.2109,0.135581,34.631,-492.347,-492.337086,-492.336142,-492.383117,9
121609,C(COC(=O)C(=O)N)O,2.5669,63.11,-0.2562,-0.0504,0.2059,0.122656,33.666,-512.213503,-512.20374,-512.202795,-512.249808,9
121610,[NH3+]CCNC(=O)C([O-])=O,7.1444,69.83,-0.189,0.0333,0.2223,0.13355,35.256,-492.295143,-492.284419,-492.283475,-492.333592,9
121611,[NH3+]CCOC(=O)C([O-])=O,7.6074,62.39,-0.2587,-0.0356,0.2231,0.123867,31.762,-512.204976,-512.195966,-512.195021,-512.239359,9
121612,OCCNC(=[NH2+])C([O-])=O,9.5989,68.62,-0.2247,-0.0273,0.1974,0.135115,34.097,-492.317172,-492.307424,-492.30648,-492.352875,9
121613,CC(C)C(=O)CCCO,3.7186,83.2,-0.2393,-0.0079,0.2314,0.202223,40.373,-425.450876,-425.439233,-425.438289,-425.489435,9
121614,CC(C)C(=O)NCCO,3.4992,80.94,-0.2371,0.0396,0.2767,0.19244,39.264,-441.523962,-441.512777,-441.511833,-441.562061,9
121615,CC(C)C(=O)OCCO,1.7073,75.9,-0.2657,0.0087,0.2745,0.179898,37.93,-461.401955,-461.391057,-461.390113,-461.439968,9
121616,CC(N)C(=O)OCCO,1.0023,72.6,-0.2488,0.007,0.2558,0.1691,37.522,-477.446817,-477.435991,-477.435047,-477.484253,9
121617,CC(O)C(=O)CCCO,4.0578,76.25,-0.2617,-0.0246,0.237,0.179038,38.585,-461.379453,-461.368397,-461.367453,-461.417005,9
121618,CC(O)C(=O)NCCO,4.9214,73.47,-0.2509,0.0247,0.2756,0.1692,37.495,-477.452638,-477.442019,-477.441075,-477.489677,9
121619,CC(O)C(=O)OCCO,1.9794,69.15,-0.2714,-0.0032,0.2682,0.156465,36.489,-497.328767,-497.318295,-497.317351,-497.365667,9
121620,CCCCC(=O)C(C)C,2.419,90.36,-0.2368,-0.0062,0.2306,0.225728,41.625,-389.531348,-389.519516,-389.518571,-389.569969,9
121621,CCCCC(=O)C(C)O,2.9725,83.42,-0.2596,-0.0229,0.2366,0.202502,39.852,-425.460124,-425.448853,-425.447909,-425.497903,9
121622,CCCCC(=O)N(C)C,3.3215,88.98,-0.2331,0.0365,0.2697,0.215114,40.44,-405.589486,-405.577699,-405.576755,-405.628065,9
121623,CCCNC(=O)C(C)C,3.2927,87.94,-0.2379,0.0385,0.2765,0.215571,40.847,-405.601491,-405.589866,-405.588921,-405.640356,9
121624,CCCNC(=O)C(C)O,4.2503,80.49,-0.2529,0.0231,0.276,0.192347,39.072,-441.530029,-441.518967,-441.518023,-441.567955,9
121625,CCCNC(=O)N(C)C,3.5411,85.35,-0.2258,0.0655,0.2913,0.204347,39.952,-421.648635,-421.637052,-421.636107,-421.686362,9
121626,CCCOC(=O)C(C)C,1.9303,83.71,-0.2614,0.02,0.2814,0.20284,39.612,-425.481236,-425.469785,-425.468841,-425.519779,9
121627,CCCOC(=O)C(C)N,2.0916,80.15,-0.2423,0.0164,0.2587,0.192104,39.149,-441.525727,-441.514352,-441.513408,-441.564101,9
121628,CCCOC(=O)C(C)O,3.2022,76.69,-0.2645,0.0059,0.2704,0.179556,38.044,-461.408084,-461.397118,-461.396174,-461.445711,9
121629,CCCOC(=O)N(C)C,2.3491,82.0,-0.234,0.0656,0.2996,0.191821,38.597,-441.533398,-441.521873,-441.520929,-441.571907,9
121630,CCOCC(=O)C(C)C,2.2006,82.68,-0.2314,-0.0146,0.2168,0.201947,39.973,-425.444825,-425.433403,-425.432459,-425.482647,9
121631,CCOCC(=O)C(C)O,3.9078,76.46,-0.2605,-0.0272,0.2333,0.178789,38.26,-461.372423,-461.361535,-461.360591,-461.409512,9
121632,CCOCC(=O)N(C)C,4.1577,82.85,-0.2343,0.0352,0.2695,0.190903,38.805,-441.499791,-441.488258,-441.487314,-441.537986,9
121633,CN(C)C(=O)CCCO,4.5821,81.71,-0.2347,0.0349,0.2696,0.191628,39.177,-441.508839,-441.497253,-441.496308,-441.54733,9
121634,CN(C)C(=O)NCCO,2.9218,77.76,-0.2252,0.0632,0.2884,0.181251,38.298,-457.571255,-457.560081,-457.559137,-457.60888,9
121635,CN(C)C(=O)OCCO,2.7888,74.25,-0.2426,0.055,0.2976,0.168866,36.973,-477.454494,-477.44355,-477.442606,-477.492078,9
121636,CC(C)C(=O)CCOC,1.4567,83.71,-0.2416,-0.0108,0.2308,0.201984,39.855,-425.444037,-425.432455,-425.431511,-425.482283,9
121637,COCCC(=O)C(C)O,2.2962,76.86,-0.2607,-0.0274,0.2333,0.1787,38.106,-461.372549,-461.361502,-461.360558,-461.410163,9
121638,CN(C)C(=O)CCOC,2.4738,82.32,-0.2361,0.0327,0.2688,0.191466,38.637,-441.502824,-441.491327,-441.490382,-441.540943,9
121639,CCCCC(=O)C1CC1,2.5056,88.35,-0.2404,-0.0064,0.234,0.204104,37.599,-388.312797,-388.302274,-388.30133,-388.349661,9
121640,CCCCC(=O)C1CN1,2.4391,84.77,-0.2547,-0.0209,0.2338,0.193012,36.491,-404.352726,-404.342362,-404.341418,-404.389713,9
121641,CCCCC(=O)C1CO1,1.9192,80.14,-0.2484,-0.0245,0.2238,0.179839,36.036,-424.227592,-424.217301,-424.216357,-424.264371,9
121642,CCCCC(=O)N1CC1,2.8971,84.9,-0.2444,0.0091,0.2535,0.192496,36.626,-404.358382,-404.347918,-404.346973,-404.395716,9
121643,CCCNC(=O)C1CC1,3.3075,85.81,-0.2414,0.0353,0.2767,0.193851,36.907,-404.381369,-404.371042,-404.370098,-404.418416,9
121644,CCCNC(=O)C1CN1,3.6573,82.18,-0.2496,0.0207,0.2703,0.18283,35.778,-420.422118,-420.411961,-420.411017,-420.45923,9
121645,CCCNC(=O)C1CO1,2.582,77.31,-0.2469,0.0182,0.2651,0.169933,35.004,-440.300096,-440.290117,-440.289173,-440.336724,9
121646,CCCNC(=O)N1CC1,2.7759,81.73,-0.2413,0.0407,0.282,0.182022,35.918,-420.42287,-420.412589,-420.411645,-420.460375,9
121647,CCCOC(=O)C1CC1,1.7717,81.79,-0.2654,0.0185,0.2838,0.181354,35.531,-424.260906,-424.250834,-424.24989,-424.297303,9
121648,CCCOC(=O)C1CN1,2.4111,78.25,-0.2566,0.0036,0.2602,0.17028,34.472,-440.300113,-440.290213,-440.289269,-440.336362,9
121649,CCCOC(=O)C1CO1,2.0563,73.55,-0.2675,-0.0046,0.2629,0.157023,33.946,-460.17376,-460.163853,-460.162909,-460.210333,9
121650,CCCOC(=O)N1CC1,2.3607,78.01,-0.255,0.0347,0.2897,0.169677,34.533,-440.300062,-440.290097,-440.289152,-440.336419,9
121651,CCOCC(=O)C1CC1,3.3762,82.41,-0.2426,-0.0083,0.2344,0.179926,35.922,-424.224541,-424.214271,-424.213327,-424.261217,9
121652,CCOCC(=O)C1CN1,2.5226,76.92,-0.2465,-0.0314,0.2151,0.169469,34.729,-440.265888,-440.255983,-440.255039,-440.302136,9
121653,CCOCC(=O)C1CO1,2.5676,74.11,-0.2505,-0.0266,0.2239,0.155705,34.381,-460.13898,-460.128965,-460.128021,-460.175322,9
121654,CCOCC(=O)N1CC1,2.1242,77.49,-0.2368,-0.0042,0.2325,0.169269,34.764,-440.270687,-440.260686,-440.259742,-440.307112,9
121655,COCCC(=O)C1CC1,1.5466,81.66,-0.2453,-0.011,0.2343,0.180317,35.829,-424.225536,-424.215248,-424.214304,-424.262271,9
121656,COCCC(=O)C1CN1,1.7901,78.14,-0.2567,-0.0255,0.2312,0.169246,34.733,-440.265168,-440.255058,-440.254114,-440.301771,9
121657,COCCC(=O)C1CO1,2.7856,72.74,-0.2473,-0.0307,0.2166,0.156112,34.285,-460.13728,-460.12725,-460.126306,-460.174033,9
121658,COCCC(=O)N1CC1,2.0806,78.32,-0.2484,0.0052,0.2536,0.168784,34.831,-440.271096,-440.260888,-440.259944,-440.308114,9
121659,C1CC1C(=O)CCCO,3.8042,81.16,-0.2429,-0.0081,0.2348,0.180621,36.33,-424.232301,-424.22198,-424.221036,-424.269073,9
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121768,CN=C(C#N)NCCO,4.1568,79.7,-0.2365,-0.0333,0.2032,0.14623,35.717,-435.270719,-435.260327,-435.259383,-435.307017,9
121769,CCCCC(C#C)C#C,0.7397,91.08,-0.2599,0.0353,0.2952,0.178686,39.524,-349.891942,-349.880971,-349.880027,-349.928688,9
121770,CCCCC(C#C)C#N,3.7635,86.08,-0.2835,0.0148,0.2983,0.168416,37.419,-365.99919,-365.988565,-365.987621,-366.035832,9
121771,CCCCC(C#N)C#N,4.6168,81.08,-0.3333,-0.0085,0.3248,0.158068,35.423,-382.102764,-382.092493,-382.091549,-382.139202,9
121772,CCCNC(C#C)C#N,4.4173,82.92,-0.254,0.0024,0.2564,0.157147,36.72,-382.033192,-382.022711,-382.021766,-382.069654,9
121773,CCCNC(C#N)C#N,4.323,78.16,-0.2752,-0.0197,0.2555,0.146647,34.84,-398.136499,-398.126323,-398.125379,-398.172834,9
121774,CCCOC(C#C)C#C,1.1113,84.74,-0.2664,0.0093,0.2757,0.154519,37.855,-385.803678,-385.792973,-385.792028,-385.840283,9
121775,CCCOC(C#C)C#N,3.2435,79.84,-0.2872,-0.0118,0.2754,0.144138,35.868,-401.908957,-401.898575,-401.897631,-401.945423,9
121776,CCCOC(C#N)C#N,4.712,74.77,-0.3125,-0.0362,0.2762,0.133641,33.972,-418.009925,-417.999858,-417.998914,-418.046283,9
121777,CCOCC(C#C)C#C,1.3163,84.44,-0.2584,0.0352,0.2936,0.15468,37.83,-385.808651,-385.797911,-385.796967,-385.845358,9
121778,CCOCC(C#C)C#N,3.1558,79.19,-0.265,0.0109,0.276,0.144516,35.801,-401.914388,-401.903982,-401.903038,-401.951122,9
121779,C[NH2+]CC[C-](C#N)C#N,18.1581,87.11,-0.139,-0.0395,0.0995,0.148296,34.631,-398.069532,-398.059279,-398.058335,-398.106841,9
121780,COCCC(C#C)C#C,1.1403,84.35,-0.2549,0.0325,0.2874,0.154865,37.753,-385.803675,-385.79292,-385.791975,-385.840335,9
121781,COCCC(C#C)C#N,3.1689,79.39,-0.2656,0.0119,0.2775,0.144594,35.654,-401.91035,-401.899946,-401.899002,-401.946885,9
121782,C#CC(CCCO)C#C,1.597,83.73,-0.2616,0.0336,0.2952,0.155283,38.233,-385.811544,-385.800791,-385.799847,-385.84809,9
121783,OCCCC(C#C)C#N,4.5947,78.7,-0.2743,0.0129,0.2872,0.145004,36.128,-401.91835,-401.907947,-401.907003,-401.954769,9
121784,C(CC(C#N)C#N)CO,4.8559,73.72,-0.2837,-0.0104,0.2733,0.134612,34.146,-418.021747,-418.011684,-418.01074,-418.057997,9
121785,OCCNC(C#C)C#N,4.8075,75.53,-0.2514,0.0056,0.257,0.13401,35.22,-417.955077,-417.944998,-417.944053,-417.990994,9
121786,C(CO)NC(C#N)C#N,5.5165,70.76,-0.2723,-0.0165,0.2558,0.12351,33.319,-434.058403,-434.048647,-434.047703,-434.09414400000003,9
121787,C#CC(C#C)OCCO,2.0208,77.07,-0.2642,0.0008,0.265,0.131637,36.096,-421.726071,-421.715911,-421.714966,-421.762188,9
121788,OCCOC(C#C)C#N,2.1427,72.23,-0.2772,-0.0207,0.2566,0.12117,34.16,-437.830699,-437.820841,-437.819897,-437.866692,9
121789,C(COC(C#N)C#N)O,4.0362,67.19,-0.2881,-0.044,0.2441,0.110544,32.36,-453.930345,-453.920767,-453.919823,-453.966233,9
121790,CC(C)(CCCO)C#C,1.1305,88.46,-0.2582,0.0611,0.3193,0.202105,41.861,-388.258692,-388.247202,-388.246258,-388.295466,9
121791,CC(C)(CCCO)C#N,3.5245,83.06,-0.2738,0.0432,0.317,0.191916,39.76,-404.368158,-404.357015,-404.356071,-404.404776,9
121792,CC(C)(C#N)NCCO,3.965,79.96,-0.2534,0.0263,0.2797,0.18096,38.564,-420.408191,-420.397553,-420.396608,-420.444377,9
121793,CC(C)(C#C)OCCO,2.3588,81.49,-0.2595,0.038,0.2975,0.178138,39.983,-424.179426,-424.168468,-424.167524,-424.216047,9
121794,CC(C)(C#N)OCCO,4.2791,76.25,-0.2717,0.0194,0.2911,0.167732,38.054,-440.286341,-440.275664,-440.27472,-440.322934,9
121795,CC(N)(CCCO)C#N,2.4661,79.95,-0.2658,0.0343,0.3002,0.180926,39.315,-420.413939,-420.402934,-420.401989,-420.450387,9
121796,CC(O)(CCCO)C#C,2.44,81.46,-0.2631,0.0372,0.3004,0.17811,40.763,-424.186084,-424.17479,-424.173846,-424.222711,9
121797,CC(O)(CCCO)C#N,3.4023,76.23,-0.2744,0.0183,0.2927,0.167811,38.686,-440.2934,-440.282465,-440.281521,-440.329874,9
121798,CCCCC(C)(C)C#C,0.6832,95.85,-0.256,0.0627,0.3187,0.225532,43.137,-352.338599,-352.326904,-352.32596,-352.37549,9
121799,CCCCC(C)(C)C#N,4.1343,90.4,-0.3073,0.0445,0.3519,0.215359,41.035,-368.44821,-368.436861,-368.435917,-368.484938,9
121800,CCCCC(C)(N)C#N,3.0214,87.28,-0.2654,0.0356,0.301,0.204372,40.588,-384.494232,-384.483017,-384.482073,-384.530824,9
121801,CCCCC(C)(O)C#C,1.1493,88.81,-0.262,0.0386,0.3005,0.201529,42.048,-388.266287,-388.254776,-388.253832,-388.303087,9
121802,CCCCC(C)(O)C#N,3.507,83.53,-0.2962,0.0198,0.316,0.191236,39.975,-404.37378,-404.362624,-404.36168,-404.410451,9
121803,CCCNC(C)(C)C#N,4.2931,87.34,-0.2374,0.0367,0.274,0.203656,40.587,-384.48448,-384.47318,-384.472236,-384.521379,9
121804,CCCOC(C)(C)C#C,1.3246,89.18,-0.249,0.0478,0.2968,0.20084,41.824,-388.255966,-388.24434,-388.243396,-388.29503,9
121805,CCCOC(C)(C)C#N,4.702,83.85,-0.2716,0.0289,0.3005,0.190562,39.813,-404.36376,-404.352478,-404.351534,-404.401544,9
121806,CCOCC(C)(C)C#C,1.0013,89.41,-0.2559,0.0561,0.312,0.201416,41.507,-388.260625,-388.249139,-388.248195,-388.297349,9
121807,CCOCC(C)(C)C#N,3.9773,84.0,-0.2699,0.0373,0.3072,0.191209,39.428,-404.369442,-404.358288,-404.357343,-404.406059,9
121808,CCOCC(C)(N)C#N,4.664,80.48,-0.2584,0.0291,0.2875,0.180218,38.971,-420.411973,-420.400934,-420.39999,-420.448596,9
121809,CCOCC(C)(O)C#C,2.5836,82.28,-0.256,0.0401,0.296,0.178046,39.988,-424.185994,-424.174952,-424.174008,-424.222331,9
121810,CCOCC(C)(O)C#N,5.268,77.05,-0.2849,0.0196,0.3045,0.167659,38.016,-440.292835,-440.282111,-440.281167,-440.329012,9
121811,CC(C)(CCOC)C#C,1.4581,89.26,-0.2538,0.0592,0.313,0.201694,41.363,-388.25057,-388.239095,-388.238151,-388.28745,9
121812,CC(C)(CCOC)C#N,4.7993,83.82,-0.2642,0.0411,0.3053,0.191471,39.284,-404.359621,-404.34848,-404.347536,-404.396385,9
121813,COCCC(C)(N)C#N,3.7139,80.61,-0.2569,0.0323,0.2892,0.18053,38.822,-420.406001,-420.394988,-420.394044,-420.442692,9
121814,COCCC(C)(O)C#C,0.2365,82.13,-0.2517,0.0358,0.2875,0.177761,40.258,-424.178396,-424.167124,-424.16618,-424.215093,9
121815,COCCC(C)(O)C#N,3.8788,76.87,-0.2642,0.0168,0.281,0.167476,38.178,-440.285245,-440.27434,-440.273395,-440.321777,9
121816,CC(C)(CCCO)C=O,1.2941,82.75,-0.2477,-0.0184,0.2292,0.202025,40.571,-425.438926,-425.427495,-425.426551,-425.476121,9
121817,CC(C)(C=O)OCCO,2.3358,75.7,-0.2582,-0.0322,0.226,0.177904,38.978,-461.362339,-461.351236,-461.350291,-461.399973,9
121818,CC(O)(CCCO)C=O,2.0724,75.67,-0.2512,-0.0257,0.2256,0.177832,39.751,-461.366039,-461.354588,-461.353644,-461.403746,9
121819,CCCCC(C)(C)C=O,2.7092,90.41,-0.2446,-0.0165,0.2281,0.225217,41.983,-389.518728,-389.50693,-389.505986,-389.556671,9
121820,CCCCC(C)(O)C=O,2.9608,83.23,-0.2484,-0.0228,0.2256,0.201192,41.108,-425.446034,-425.434345,-425.4334,-425.483838,9
121821,CCCOC(C)(C)C=O,2.7755,83.15,-0.2505,-0.0246,0.226,0.200684,40.726,-425.43986,-425.428107,-425.427163,-425.481123,9
121822,CCOCC(C)(C)C=O,1.8656,83.61,-0.2492,-0.0198,0.2294,0.201321,40.3,-425.440173,-425.428686,-425.427742,-425.477365,9
121823,CCOCC(C)(O)C=O,3.182,76.68,-0.2522,-0.0285,0.2236,0.177825,38.936,-461.368055,-461.356891,-461.355946,-461.405436,9
121824,CC(C)(CCOC)C=O,3.0786,83.78,-0.2479,-0.0194,0.2285,0.201445,40.21,-425.430809,-425.41925,-425.418305,-425.468579,9
121825,COCCC(C)(O)C=O,3.8744,76.0,-0.2441,-0.0202,0.2239,0.178536,38.486,-461.364411,-461.353572,-461.352628,-461.400817,9
121826,CC(C)(CCCO)CO,2.6423,85.68,-0.2619,0.071,0.3329,0.225643,43.256,-426.623552,-426.611513,-426.610568,-426.661032,9
121827,CC(C)(CO)OCCO,1.9923,78.75,-0.2576,0.0655,0.3232,0.202108,41.349,-462.550059,-462.538569,-462.537625,-462.587253,9
121828,CC(O)(CO)CCCO,2.3261,78.37,-0.258,0.0593,0.3173,0.20273,41.55,-462.557421,-462.54594,-462.544996,-462.594296,9
121829,CCC(C)(C)CCCO,1.351,92.87,-0.2614,0.0752,0.3366,0.249166,44.467,-390.699548,-390.6873,-390.686356,-390.73753,9
121830,CCC(C)(C)CCOC,0.9487,93.64,-0.2489,0.0726,0.3216,0.248745,43.987,-390.692018,-390.679764,-390.678819,-390.730231,9
121831,CCC(C)(C)OCCO,2.3551,85.68,-0.2569,0.0696,0.3264,0.225609,42.557,-426.628154,-426.616502,-426.615558,-426.665666,9
121832,CCC(C)(O)CCCO,2.5979,85.9,-0.2596,0.0628,0.3224,0.225535,43.286,-426.63135,-426.619406,-426.618462,-426.668726,9
121833,CCC(C)(O)CCOC,0.2986,86.54,-0.248,0.0626,0.3106,0.225185,42.797,-426.624251,-426.612331,-426.611387,-426.661651,9
121834,CCCCC(C)(C)CC,0.0607,100.16,-0.2911,0.076,0.3671,0.272578,45.749,-354.77935,-354.76689,-354.765946,-354.817436,9
121835,CCCCC(C)(C)CO,1.3566,92.92,-0.2632,0.0718,0.335,0.2491,44.524,-390.703437,-390.6912,-390.690256,-390.740985,9
121836,CCCCC(C)(C)OC,1.077,93.37,-0.2453,0.0795,0.3249,0.248562,44.225,-390.699387,-390.687177,-390.686233,-390.737245,9
121837,CCCCC(C)(O)CC,1.3,93.14,-0.2588,0.0643,0.3231,0.249013,44.541,-390.711392,-390.699263,-390.698319,-390.748829,9
121838,CCCCC(C)(O)CO,2.2489,85.97,-0.2537,0.0621,0.3158,0.225978,42.984,-426.636237,-426.624456,-426.623512,-426.673355,9
121839,CCCOC(C)(C)CC,0.9127,93.3,-0.2438,0.0807,0.3245,0.248549,44.31,-390.704445,-390.692272,-390.691328,-390.742253,9
121840,CCCOC(C)(C)CO,0.4501,86.28,-0.2451,0.0717,0.3167,0.224876,43.177,-426.626734,-426.614636,-426.613692,-426.664584,9
121841,CCC(C)(C)COCC,0.9224,93.74,-0.2494,0.0778,0.3272,0.248688,44.027,-390.701654,-390.689473,-390.688529,-390.739335,9
121842,CCOCC(C)(C)CO,2.1675,86.58,-0.2494,0.0711,0.3205,0.225126,42.815,-426.624017,-426.611985,-426.611041,-426.661559,9
121843,CCOCC(C)(C)OC,0.2508,86.99,-0.2465,0.0822,0.3288,0.224606,42.579,-426.619512,-426.607499,-426.606554,-426.657241,9
121844,CCOCC(C)(O)CC,2.1449,86.76,-0.2541,0.0765,0.3306,0.225484,42.591,-426.634145,-426.622382,-426.621438,-426.671359,9
121845,CCOCC(C)(O)CO,2.8815,79.19,-0.2564,0.0635,0.3198,0.202107,41.172,-462.556869,-462.545428,-462.544484,-462.593797,9
121846,CC(C)(CCCO)OC,1.4496,86.14,-0.2462,0.0784,0.3246,0.225193,42.936,-426.619364,-426.607392,-426.606448,-426.656947,9
121847,CC(C)(CCOC)CO,0.3909,86.4,-0.2494,0.0689,0.3183,0.225228,42.784,-426.616249,-426.604203,-426.603259,-426.653883,9
121848,CC(C)(CCOC)OC,1.5884,86.8,-0.2434,0.077,0.3204,0.224721,42.497,-426.612109,-426.60008,-426.599136,-426.650034,9
121849,COCCC(C)(O)CO,1.7231,79.39,-0.2454,0.0595,0.3049,0.202149,41.234,-462.549044,-462.537466,-462.536522,-462.586168,9
121850,CCCOC(=NCC)C,0.7254,90.7,-0.2398,0.0361,0.2759,0.214313,40.647,-405.570312,-405.558486,-405.557542,-405.609662,9
121851,CCN=C(C)OCCO,2.192,83.23,-0.2472,0.0276,0.2748,0.191319,38.985,-441.49222,-441.480855,-441.479911,-441.531298,9
121852,CC#CC(C)CCCO,1.4405,92.23,-0.2406,0.0628,0.3034,0.202585,40.974,-388.270381,-388.258332,-388.257387,-388.310331,9
121853,CC#CC(C)OCCO,2.3235,85.45,-0.2492,0.0392,0.2884,0.178954,38.911,-424.190348,-424.178928,-424.177984,-424.229491,9
121854,CC#CC(O)CCCO,3.1215,85.12,-0.2494,0.0403,0.2897,0.178931,39.772,-424.194506,-424.182711,-424.181767,-424.234027,9
121855,CCCCC(C)C#CC,0.1309,99.74,-0.2387,0.0646,0.3033,0.226027,42.25,-352.350288,-352.338042,-352.337098,-352.390106,9
121856,CCCCC(O)C#CC,1.8556,92.56,-0.2473,0.0415,0.2888,0.202336,41.061,-388.274807,-388.262787,-388.261843,-388.314567,9
121857,CCCOC(C)C#CC,0.7433,93.21,-0.2401,0.049,0.289,0.201643,40.771,-388.266785,-388.254706,-388.253762,-388.307163,9
121858,CCOCC(C)C#CC,1.0218,93.11,-0.2425,0.0633,0.3057,0.202073,40.564,-388.270708,-388.258715,-388.257771,-388.310496,9
121859,CCOCC(O)C#CC,2.077,84.75,-0.248,0.0381,0.2861,0.178334,39.43,-424.190602,-424.178785,-424.177841,-424.230631,9
121860,COCCC(C)C#CC,0.8764,93.12,-0.2414,0.0618,0.3032,0.202194,40.477,-388.262538,-388.250509,-388.249565,-388.3027,9
121861,COCCC(O)C#CC,1.0526,85.84,-0.2493,0.0383,0.2876,0.178565,39.288,-424.187195,-424.175412,-424.174468,-424.226681,9
121862,CC(=O)C(O)CCCO,3.6601,76.49,-0.265,-0.0268,0.2382,0.17897,38.624,-461.379659,-461.368548,-461.367604,-461.417116,9
121863,CC(CCC[NH3+])C([O-])=O,25.2022,104.14,-0.1198,-0.0716,0.0483,0.192808,38.36,-441.411297,-441.400245,-441.399301,-441.449424,9
121864,CC(CCCO)C(C)=O,1.4491,83.04,-0.2387,-0.0085,0.2301,0.202109,40.48,-425.449223,-425.437489,-425.436545,-425.487735,9
121865,CC(CCCO)C(N)=O,2.9009,79.61,-0.2407,0.0362,0.2769,0.19196,40.091,-441.521496,-441.509848,-441.508904,-441.560203,9
121866,CC([NH2+]CCN)C([O-])=O,5.168,75.92,-0.2433,0.0216,0.2649,0.182423,37.3,-457.566432,-457.555848,-457.554904,-457.603296,9
121867,CC([NH2+]CCO)C([O-])=O,5.4693,71.76,-0.2421,0.0212,0.2634,0.170031,36.35,-477.44658,-477.436365,-477.435421,-477.482639,9
121868,CC(OCC[NH3+])C([O-])=O,5.7442,72.79,-0.2373,0.0296,0.2669,0.169895,36.112,-477.450719,-477.440712,-477.439768,-477.486049,9
121869,CC(OCCO)C(C)=O,4.7993,76.88,-0.2415,-0.0292,0.2123,0.178853,38.116,-461.373369,-461.362542,-461.361598,-461.410046,9
121870,CC(OCCO)C(N)=O,5.7567,73.34,-0.2366,0.012,0.2485,0.168564,37.725,-477.446194,-477.435561,-477.434617,-477.482583,9
121871,CCCCC(C)C(C)=O,2.4976,90.37,-0.2369,-0.0071,0.2298,0.225497,41.756,-389.529057,-389.517106,-389.516162,-389.567833,9
121872,CCCCC(C)C(N)=O,3.3796,86.93,-0.239,0.0382,0.2772,0.21527,41.407,-405.601518,-405.589587,-405.588643,-405.640639,9
121873,CCCCC([NH3+])C([O-])=O,5.1167,79.06,-0.2488,0.0194,0.2682,0.19351,37.975,-441.530943,-441.520301,-441.519356,-441.567816,9
121874,CCCCC(O)C(C)=O,2.817,83.88,-0.2633,-0.025,0.2383,0.202442,39.878,-425.460148,-425.448846,-425.447901,-425.497696,9
121875,CCCCC(O)C(N)=O,3.9466,79.99,-0.258,0.02,0.278,0.192209,39.555,-441.532066,-441.520928,-441.519984,-441.569325,9
121876,CCCCN(C)C(=O)C,3.3876,87.84,-0.2301,0.037,0.2671,0.215282,40.41,-405.590899,-405.579264,-405.57832,-405.62906,9
121877,CCCCN(C)C(=O)N,3.4928,83.97,-0.2269,0.0633,0.2902,0.204917,39.798,-421.653532,-421.642191,-421.641247,-421.691329,9
121878,CCC[NH2+]C(C)C([O-])=O,5.3282,79.69,-0.2439,0.0222,0.2661,0.193088,37.811,-441.526154,-441.515477,-441.514533,-441.563085,9
121879,CCCOC(C)C(C)=O,2.8675,83.67,-0.2401,-0.011,0.229,0.201404,40.216,-425.449883,-425.438275,-425.437331,-425.48829,9
121880,CCCOC(C)C(N)=O,3.5871,80.1,-0.2379,0.0365,0.2743,0.191632,39.591,-441.52509,-441.513791,-441.512847,-441.562899,9
121881,CC[NH2+]CC(C)C([O-])=O,15.9516,84.19,-0.1634,-0.0127,0.1507,0.192789,38.301,-441.456385,-441.445373,-441.444428,-441.494187,9
121882,CC[NH2+]CC(N)C([O-])=O,4.9723,75.01,-0.2362,0.0228,0.2591,0.18319,36.605,-457.571338,-457.56122,-457.560276,-457.607284,9
121883,CC[NH2+]CC(O)C([O-])=O,4.4659,71.22,-0.2495,0.0162,0.2657,0.170791,35.375,-477.453261,-477.443427,-477.442483,-477.489004,9
121884,CCOCC(C)C(C)=O,1.761,83.94,-0.2402,-0.0107,0.2295,0.201648,40.068,-425.449164,-425.437496,-425.436552,-425.487421,9
121885,CCOCC(C)C(N)=O,2.7914,80.53,-0.241,0.0332,0.2742,0.191378,39.704,-441.521403,-441.509797,-441.508853,-441.56023,9
121886,CCOCC([NH3+])C([O-])=O,4.8446,72.85,-0.2525,0.0201,0.2726,0.169979,36.051,-477.450505,-477.440222,-477.439278,-477.487006,9
121887,CCOCC(O)C(C)=O,2.9984,76.21,-0.2525,-0.0227,0.2298,0.179018,38.055,-461.374361,-461.363565,-461.362621,-461.411437,9
121888,CCOCC(O)C(N)=O,4.07,72.42,-0.2534,0.0219,0.2753,0.169497,36.964,-477.450448,-477.440229,-477.439285,-477.486667,9
121889,CC(=O)N(C)CCCO,3.02,80.28,-0.2337,0.0325,0.2662,0.191995,39.095,-441.511044,-441.499676,-441.498732,-441.548964,9
121890,CN(CCCO)C(=O)N,3.4959,76.4,-0.2302,0.059,0.2892,0.181687,38.46,-457.573664,-457.562609,-457.561665,-457.611187,9
121891,C[NH2+]CCC(C)C([O-])=O,6.2384,79.85,-0.2389,0.0354,0.2743,0.193928,37.034,-441.523949,-441.51373,-441.512786,-441.559639,9
121892,C[NH2+]CCC(O)C([O-])=O,6.3764,72.66,-0.2473,0.0254,0.2727,0.170924,35.097,-477.453884,-477.444168,-477.443224,-477.489338,9
121893,COCCC(C)C(C)=O,3.419,83.86,-0.2398,-0.0098,0.23,0.201687,39.978,-425.441254,-425.429529,-425.428585,-425.479955,9
121894,COCCC(C)C(N)=O,3.7583,80.34,-0.242,0.0352,0.2772,0.191577,39.591,-441.513659,-441.502069,-441.501125,-441.552225,9
121895,COCCC([NH3+])C([O-])=O,5.3401,72.38,-0.25,0.0205,0.2705,0.170279,35.885,-477.446256,-477.436118,-477.435174,-477.482263,9
121896,COCCC(O)C(C)=O,2.311,77.23,-0.2534,-0.0275,0.2259,0.178599,38.129,-461.372887,-461.361797,-461.360853,-461.410372,9
121897,COCCC(O)C(N)=O,3.4774,73.39,-0.2521,0.0179,0.2699,0.168348,37.803,-477.444825,-477.433888,-477.432944,-477.482124,9
121898,CC(=O)N(C)CCOC,4.0773,80.83,-0.2298,0.0392,0.269,0.191583,38.417,-441.501593,-441.490431,-441.489487,-441.539179,9
121899,CN(CCOC)C(=O)N,3.2876,76.23,-0.228,0.0632,0.2912,0.181563,37.876,-457.565322,-457.554578,-457.553634,-457.601916,9
121900,NC(=O)C(O)CCCO,4.5723,72.67,-0.26,0.0176,0.2776,0.168806,38.26,-477.451602,-477.4407,-477.439756,-477.488692,9
121901,[NH3+]C(CCCO)C([O-])=O,4.4338,71.82,-0.2507,0.0175,0.2681,0.170116,36.689,-477.45104,-477.440623,-477.439679,-477.487708,9
121902,[NH3+]CCCC(O)C([O-])=O,4.1333,70.32,-0.2465,0.0189,0.2654,0.172119,34.982,-477.457662,-477.448217,-477.447273,-477.492283,9
121903,CC(C)C(C)CCCO,1.361,93.24,-0.2615,0.081,0.3425,0.249516,43.969,-390.69891,-390.686667,-390.685723,-390.737764,9
121904,CC(C)C(C)OCCO,2.229,86.53,-0.2551,0.0717,0.3268,0.225887,42.093,-426.626859,-426.615161,-426.614217,-426.664744,9
121905,CC(C)C(O)CCCO,2.7229,86.25,-0.2596,0.0717,0.3313,0.225975,42.779,-426.628993,-426.617056,-426.616112,-426.666868,9
121906,CC(O)C(C)CCCO,0.1998,86.1,-0.2605,0.0742,0.3347,0.226133,42.73,-426.628002,-426.616112,-426.615168,-426.665803,9
121907,CC(O)C(C)OCCO,1.7443,79.01,-0.2626,0.0604,0.323,0.202607,40.686,-462.555729,-462.544373,-462.543429,-462.59337,9
121908,CC(O)C(O)CCCO,1.3161,79.02,-0.2498,0.069,0.3188,0.202304,41.691,-462.556057,-462.544325,-462.543381,-462.593635,9
121909,CCCCC(C)C(C)C,0.061,100.54,-0.2916,0.0839,0.3755,0.272935,45.242,-354.778797,-354.766376,-354.765431,-354.817441,9
121910,CCCCC(C)C(C)O,1.3906,93.51,-0.2609,0.0757,0.3366,0.24955,44.036,-390.706809,-390.69469,-390.693746,-390.744679,9
121911,CCCCC(O)C(C)C,1.4323,93.28,-0.2591,0.0685,0.3276,0.249398,44.095,-390.709261,-390.69708,-390.696136,-390.74714,9
121912,CCCCC(O)C(C)O,2.3065,86.47,-0.2558,0.0626,0.3184,0.226184,42.491,-426.639112,-426.627358,-426.626414,-426.676604,9
121913,CCCOC(C)C(C)C,0.8389,93.96,-0.2453,0.0847,0.33,0.248855,43.772,-390.704321,-390.692132,-390.691188,-390.742583,9
121914,CCCOC(C)C(C)O,0.6417,86.84,-0.2475,0.0772,0.3247,0.225124,42.713,-426.630746,-426.618676,-426.617732,-426.669142,9
121915,CCOCC(C)C(C)C,0.9123,94.28,-0.2482,0.0844,0.3326,0.24913,43.542,-390.699494,-390.687336,-390.686391,-390.737779,9
121916,CCOCC(C)C(C)O,0.5574,86.8,-0.2466,0.0718,0.3184,0.225499,42.432,-426.628036,-426.616077,-426.615132,-426.666034,9
121917,CCOCC(O)C(C)C,1.8541,86.4,-0.2552,0.0681,0.3234,0.225592,42.361,-426.626767,-426.614861,-426.613917,-426.664805,9
121918,CCOCC(O)C(C)O,2.3322,79.88,-0.2559,0.0765,0.3324,0.203086,40.198,-462.5606,-462.549423,-462.548479,-462.597524,9
121919,COCCC(C)C(C)C,0.9431,94.03,-0.2493,0.082,0.3314,0.249177,43.44,-390.691723,-390.679514,-390.67857,-390.730649,9
121920,COCCC(C)C(C)O,2.386,86.68,-0.2487,0.0679,0.3167,0.225679,42.302,-426.619962,-426.608013,-426.607069,-426.657851,9
121921,COCCC(O)C(C)C,0.4371,86.72,-0.2487,0.0665,0.3152,0.225659,42.299,-426.622268,-426.61033,-426.609386,-426.660032,9
121922,COCCC(O)C(C)O,1.9267,79.86,-0.2439,0.0604,0.3044,0.202444,40.697,-462.551963,-462.540443,-462.539499,-462.58933,9
121923,CC(CCCO)C1CC1,1.3662,89.94,-0.2614,0.0812,0.3426,0.227346,40.317,-389.479415,-389.46827,-389.467326,-389.516674,9
121924,CC(CCCO)C1CO1,1.1234,82.87,-0.2623,0.0797,0.342,0.203452,38.58,-425.402468,-425.391534,-425.39059,-425.439708,9
121925,CC(CCCO)N1CC1,1.9794,86.92,-0.2236,0.084,0.3077,0.21569,39.294,-405.511017,-405.50011,-405.499166,-405.548228,9
121926,CC(OCCO)C1CC1,2.3037,83.15,-0.2556,0.0809,0.3365,0.203919,38.216,-425.404046,-425.39351,-425.392566,-425.440848,9
121927,CC(OCCO)C1CN1,2.4984,78.99,-0.2425,0.0584,0.3009,0.192969,37.225,-441.44385,-441.433446,-441.432502,-441.480684,9
121928,CC(OCCO)C1CO1,1.9242,75.75,-0.2602,0.0709,0.331,0.180065,36.426,-461.323272,-461.313004,-461.31206,-461.359798,9
121929,CCCCC(C)C1CC1,0.0781,97.25,-0.2697,0.0909,0.3606,0.250717,41.603,-353.55932,-353.547952,-353.547008,-353.596815,9
121930,CCCCC(C)C1CO1,1.6445,90.1,-0.2608,0.0867,0.3475,0.227285,39.629,-389.480237,-389.469241,-389.468297,-389.517317,9
121931,CCCCC(C)N1CC1,0.9445,94.01,-0.229,0.0894,0.3184,0.239187,40.482,-369.594731,-369.583707,-369.582763,-369.631373,9
121932,CCCCC(O)C1CC1,1.4804,90.26,-0.2577,0.077,0.3347,0.227122,40.449,-389.485783,-389.474607,-389.473663,-389.523109,9
121933,CCCCC(O)C1CN1,1.7192,86.66,-0.2449,0.0718,0.3167,0.216158,39.335,-405.525711,-405.514745,-405.513801,-405.562888,9
121934,CCCCC(O)C1CO1,1.4847,83.07,-0.2629,0.0853,0.3482,0.204105,37.93,-425.411279,-425.400799,-425.399855,-425.447669,9
121935,CCCOC(C)C1CC1,1.0239,90.32,-0.2465,0.0875,0.334,0.22698,39.899,-389.480825,-389.469769,-389.468824,-389.518205,9
121936,CCCOC(C)C1CN1,2.5289,86.56,-0.235,0.0819,0.3169,0.216019,38.856,-405.522581,-405.51168,-405.510736,-405.559733,9
121937,CCCOC(C)C1CO1,1.6829,83.37,-0.2523,0.0872,0.3395,0.202789,38.324,-425.401672,-425.390752,-425.389807,-425.439147,9
121938,CCOCC(C)C1CC1,0.9103,90.91,-0.2483,0.0922,0.3406,0.226862,39.901,-389.479479,-389.468389,-389.467445,-389.516637,9
121939,CCOCC(C)C1CO1,1.1296,83.62,-0.2527,0.0891,0.3417,0.203307,37.957,-425.40054,-425.389819,-425.388875,-425.437333,9
121940,CCOCC(C)N1CC1,1.7217,87.19,-0.2279,0.0857,0.3136,0.215399,38.737,-405.512331,-405.501602,-405.500658,-405.54891,9
121941,CCOCC(O)C1CC1,1.734,83.16,-0.2518,0.074,0.3258,0.203182,38.835,-425.402249,-425.391253,-425.390309,-425.439646,9
121942,CCOCC(O)C1CN1,2.7613,80.14,-0.2372,0.0759,0.3131,0.193238,36.941,-441.448678,-441.43836,-441.437416,-441.484944,9
121943,CCOCC(O)C1CO1,1.2754,76.2,-0.2581,0.0815,0.3396,0.180262,36.254,-461.329366,-461.319144,-461.3182,-461.365699,9
121944,COCCC(C)C1CC1,0.9448,90.74,-0.2493,0.0888,0.3382,0.227019,39.793,-389.47201,-389.460907,-389.459962,-389.509222,9
121945,COCCC(C)C1CO1,1.5601,83.42,-0.2545,0.0851,0.3396,0.203184,38.02,-425.394779,-425.383914,-425.382969,-425.431932,9
121946,COCCC(C)N1CC1,1.6846,87.46,-0.2329,0.0862,0.319,0.215396,38.707,-405.507536,-405.496752,-405.495808,-405.54404,9
121947,COCCC(O)C1CC1,0.5645,83.67,-0.2473,0.075,0.3223,0.203414,38.656,-425.398647,-425.38772,-425.386776,-425.435775,9
121948,COCCC(O)C1CN1,1.3364,80.1,-0.2474,0.0697,0.3172,0.192433,37.543,-441.438383,-441.427664,-441.42672,-441.475383,9
121949,COCCC(O)C1CO1,1.4726,76.45,-0.25,0.0831,0.3331,0.180331,36.155,-461.323909,-461.313659,-461.312715,-461.360172,9
121950,OCCCC(O)C1CC1,2.7774,83.0,-0.2586,0.0753,0.3339,0.203706,39.175,-425.405576,-425.394611,-425.393666,-425.442727,9
121951,OCCCC(O)C1CN1,2.7185,79.41,-0.2463,0.0703,0.3165,0.192727,38.062,-441.445442,-441.434684,-441.43374,-441.482459,9
121952,OCCCC(O)C1CO1,2.2117,75.78,-0.262,0.0793,0.3412,0.180639,36.667,-461.331056,-461.32077,-461.319826,-461.367357,9
121953,CC(CC#C)OCCO,2.1059,81.04,-0.2588,0.0514,0.3102,0.178894,38.919,-424.183375,-424.172429,-424.171484,-424.220889,9
121954,CC(CC#N)OCCO,4.0419,76.25,-0.2684,0.0311,0.2995,0.168675,36.854,-440.292041,-440.28146,-440.280515,-440.329296,9
121955,CC(CCCO)CC#C,1.6951,88.99,-0.259,0.0547,0.3137,0.202489,40.843,-388.259999,-388.248536,-388.247592,-388.297472,9
121956,CC(CCCO)CC#N,4.8642,83.79,-0.2718,0.0346,0.3064,0.192327,38.702,-404.369063,-404.357975,-404.357031,-404.40639,9
121957,CCCCC(C)CC#C,0.781,96.35,-0.2578,0.0558,0.3136,0.225882,42.133,-352.340042,-352.328362,-352.327417,-352.3777,9
121958,CCCCC(C)CC#N,4.192,91.13,-0.31,0.0358,0.3458,0.215743,39.986,-368.449276,-368.437974,-368.437029,-368.486774,9
121959,CCCCC(O)CC#C,1.725,89.34,-0.2542,0.0493,0.3036,0.20223,40.959,-388.265107,-388.253651,-388.252707,-388.302558,9
121960,CCCCC(O)CC#N,5.0523,84.27,-0.2845,0.03,0.3144,0.192081,38.805,-404.373708,-404.362649,-404.361705,-404.41096,9
121961,CCCCN(C)CC#N,4.2876,88.44,-0.2347,0.0237,0.2584,0.204269,38.849,-384.474896,-384.463836,-384.462892,-384.512045,9
121962,CCCOC(C)CC#C,1.3306,88.6,-0.2486,0.058,0.3066,0.201732,40.676,-388.260528,-388.249034,-388.248089,-388.298489,9
121963,CCCOC(C)CC#N,4.3169,83.82,-0.2651,0.0378,0.3029,0.191546,38.56,-404.369937,-404.358825,-404.357881,-404.407637,9
121964,CCOCC(C)CC#C,1.3651,89.81,-0.2532,0.0551,0.3083,0.201993,40.429,-388.259404,-388.247992,-388.247048,-388.296808,9
121965,CCOCC(C)CC#N,4.7059,84.67,-0.2651,0.0349,0.3,0.191821,38.294,-404.368236,-404.357198,-404.356254,-404.405488,9
121966,CCOCC(O)CC#C,1.4966,81.58,-0.2457,0.0511,0.2968,0.178416,39.367,-424.178821,-424.167688,-424.166743,-424.216407,9
121967,CCOCC(O)CC#N,6.1658,77.88,-0.2787,0.037,0.3157,0.168544,36.784,-440.294001,-440.28335,-440.282406,-440.33097,9
121968,CN(CCCO)CC#N,5.0097,81.11,-0.2366,0.0223,0.2589,0.18082,37.573,-420.394195,-420.383339,-420.382395,-420.431211,9
121969,COCCC(C)CC#C,1.0804,89.67,-0.2532,0.0525,0.3056,0.202158,40.33,-388.25264,-388.241208,-388.240264,-388.290117,9
121970,COCCC(C)CC#N,3.876,84.45,-0.2616,0.0324,0.294,0.192002,38.194,-404.361589,-404.350533,-404.349588,-404.398909,9
121971,COCCC(O)CC#C,0.8422,82.59,-0.2518,0.0462,0.298,0.178458,39.183,-424.17787,-424.16664,-424.165696,-424.215218,9
121972,COCCC(O)CC#N,4.4231,77.54,-0.2619,0.0267,0.2886,0.168299,37.036,-440.286154,-440.275324,-440.27438,-440.323277,9
121973,CN(CCOC)CC#N,4.8181,81.64,-0.2325,0.0328,0.2654,0.180654,37.033,-420.390071,-420.379407,-420.378463,-420.426752,9
121974,OCCCC(O)CC#C,2.9823,82.03,-0.2558,0.048,0.3038,0.178747,39.701,-424.184793,-424.173527,-424.172583,-424.222159,9
121975,OCCCC(O)CC#N,5.9983,76.98,-0.2727,0.0285,0.3012,0.168581,37.551,-440.293194,-440.282323,-440.281379,-440.330359,9
121976,CC(CC=O)OCCO,2.1946,76.81,-0.2473,-0.0236,0.2237,0.178817,37.774,-461.361419,-461.350457,-461.349513,-461.399556,9
121977,CC(CCCO)CC=O,3.254,83.94,-0.248,-0.02,0.2281,0.202299,39.652,-425.437105,-425.425577,-425.424632,-425.475516,9
121978,CC(CCCO)NC=O,4.7388,80.65,-0.2475,0.0343,0.2818,0.192165,38.855,-441.512686,-441.501449,-441.500505,-441.551264,9
121979,CC(CCCO)OC=O,3.1539,77.09,-0.2687,0.0068,0.2756,0.179503,37.708,-461.388039,-461.377051,-461.376106,-461.425898,9
121980,CCCCC(C)CC=O,2.8739,91.27,-0.2469,-0.019,0.2279,0.225722,40.924,-389.517146,-389.505407,-389.504463,-389.55574,9
121981,CCCCC(C)NC=O,3.6072,87.74,-0.2477,0.0347,0.2824,0.215597,40.133,-405.593094,-405.581646,-405.580702,-405.631779,9
121982,CCCCC(C)OC=O,4.0465,84.47,-0.274,0.0109,0.2848,0.202734,39.055,-425.46784,-425.456571,-425.455627,-425.505928,9
121983,CCCCC(O)CC=O,3.3599,84.25,-0.2425,-0.0198,0.2227,0.202278,39.707,-425.443466,-425.432051,-425.431107,-425.481531,9
121984,CCCOC(C)CC=O,3.2844,84.42,-0.24,-0.0169,0.2232,0.201712,39.495,-425.439164,-425.427669,-425.426725,-425.47761,9
121985,CCOCC(C)CC=O,3.1292,84.92,-0.2499,-0.0205,0.2294,0.201721,39.278,-425.437129,-425.425639,-425.424695,-425.475465,9
121986,CCOCC(C)NC=O,4.2515,81.67,-0.2446,0.0373,0.2819,0.192071,38.173,-441.513864,-441.502819,-441.501874,-441.551787,9
121987,CCOCC(C)OC=O,3.9597,78.61,-0.268,0.0087,0.2767,0.178729,37.408,-461.384898,-461.373798,-461.372854,-461.423454,9
121988,CCOCC(O)CC=O,3.6444,77.57,-0.2484,-0.0173,0.231,0.178375,38.015,-461.362233,-461.351093,-461.350149,-461.400096,9
121989,CN(CCCO)CC=O,3.3059,81.08,-0.2266,-0.0248,0.2018,0.190708,38.628,-441.466456,-441.455164,-441.45422,-441.504424,9
121990,COCCC(C)CC=O,2.9347,84.61,-0.2493,-0.0213,0.228,0.201988,39.126,-425.429548,-425.418072,-425.417128,-425.467894,9
121991,COCCC(C)NC=O,2.7851,80.83,-0.2486,0.0304,0.279,0.191957,38.35,-441.505763,-441.494596,-441.493652,-441.543627,9
121992,COCCC(C)OC=O,3.4208,77.92,-0.2588,0.0068,0.2656,0.178988,37.284,-461.379832,-461.368802,-461.367858,-461.417657,9
121993,COCCC(O)CC=O,3.0665,77.54,-0.245,-0.0222,0.2228,0.178506,37.929,-461.355956,-461.344767,-461.343823,-461.393949,9
121994,CN(CCOC)CC=O,3.4093,81.43,-0.2285,-0.0259,0.2026,0.190349,38.176,-441.458629,-441.447331,-441.446387,-441.496931,9
121995,OCCCC(O)CC=O,4.0676,76.96,-0.2439,-0.0209,0.223,0.178789,38.452,-461.363128,-461.351904,-461.35096,-461.401118,9
121996,CC(CCO)CCCO,0.2053,86.63,-0.2617,0.0799,0.3417,0.22654,42.109,-426.621355,-426.609296,-426.608352,-426.659923,9
121997,CC(CCO)OCCO,1.2519,79.25,-0.2555,0.0748,0.3303,0.20312,40.136,-462.548271,-462.536849,-462.535905,-462.586447,9
121998,CCCC(C)CCCO,1.2819,93.96,-0.2614,0.0813,0.3427,0.249968,43.366,-390.701421,-390.689159,-390.688215,-390.74011,9
121999,CCCC(C)CCOC,1.0295,94.72,-0.2492,0.0838,0.3331,0.249598,42.869,-390.694096,-390.681846,-390.680902,-390.732882,9
122000,CCCC(C)COCC,0.8249,94.87,-0.2485,0.0871,0.3356,0.249395,42.974,-390.701804,-390.689605,-390.688661,-390.740331,9
122001,CCCC(C)OCCO,2.2172,86.91,-0.258,0.0743,0.3322,0.226203,41.518,-426.628121,-426.616376,-426.615432,-426.666678,9
122002,CCCC(O)CCCO,2.6384,86.91,-0.2601,0.0707,0.3308,0.226238,42.195,-426.629986,-426.617984,-426.61704,-426.668377,9
122003,CCCC(O)CCOC,0.3607,87.57,-0.2482,0.0705,0.3187,0.225973,41.666,-426.623089,-426.61114,-426.610196,-426.661397,9
122004,CCCC(O)COCC,1.7348,87.26,-0.2546,0.0736,0.3283,0.22581,41.795,-426.627636,-426.615707,-426.614763,-426.666053,9
122005,CCCCC(C)CCC,0.0435,101.29,-0.2909,0.0862,0.3771,0.273396,44.63,-354.781281,-354.768824,-354.76788,-354.820064,9
122006,CCCCC(C)CCO,1.3188,93.94,-0.2609,0.081,0.3419,0.249968,43.372,-390.701202,-390.688946,-390.688002,-390.739877,9
122007,CCCCC(C)COC,0.9742,94.73,-0.2502,0.0866,0.3368,0.249641,42.833,-390.696382,-390.684206,-390.683261,-390.734817,9
122008,CCCCC(C)OCC,0.9451,94.41,-0.2458,0.0877,0.3334,0.249104,43.198,-390.705366,-390.693105,-390.692161,-390.744403,9
122009,CCCCC(O)CCC,1.3286,94.19,-0.2597,0.0724,0.3321,0.249656,43.468,-390.71021,-390.697999,-390.697054,-390.748769,9
122010,CCCCC(O)CCO,0.224,86.82,-0.2578,0.0707,0.3286,0.22629,42.187,-426.630338,-426.618345,-426.617401,-426.668734,9
122011,CCCCC(O)COC,1.779,87.3,-0.2566,0.073,0.3296,0.225926,41.713,-426.622292,-426.610334,-426.60939,-426.660709,9
122012,CCCOC(C)CCC,0.9027,94.43,-0.2456,0.0883,0.3339,0.249066,43.238,-390.705263,-390.692973,-390.692029,-390.744334,9
122013,CCCOC(C)CCO,1.799,86.88,-0.2457,0.0819,0.3276,0.225771,41.966,-426.625637,-426.613573,-426.612628,-426.664643,9
122014,CCCOC(C)COC,0.2177,88.07,-0.2476,0.0881,0.3357,0.225351,41.442,-426.617136,-426.605048,-426.604104,-426.65616,9
122015,CCOC(C)CCCO,1.2834,87.23,-0.2466,0.0822,0.3288,0.225698,41.922,-426.625306,-426.613259,-426.612315,-426.664192,9
122016,CCOC(C)CCOC,1.5497,87.81,-0.2434,0.085,0.3284,0.225384,41.405,-426.618085,-426.606073,-426.605129,-426.656945,9
122017,CCOCC(C)CCO,0.4776,87.55,-0.2497,0.0801,0.3297,0.225977,41.719,-426.621785,-426.609785,-426.608841,-426.6602,9
122018,CCOCC(C)COC,1.8228,88.33,-0.2482,0.0853,0.3335,0.225455,41.246,-426.615651,-426.603636,-426.602692,-426.65418,9
122019,CCOCC(C)OCC,0.2079,88.31,-0.247,0.0903,0.3373,0.225187,41.546,-426.622621,-426.610573,-426.609629,-426.661422,9
122020,CCOCC(O)CCO,0.7562,80.07,-0.255,0.0715,0.3264,0.202412,40.519,-462.547558,-462.535836,-462.534892,-462.585869,9
122021,CCOCC(O)COC,1.7284,80.7,-0.2529,0.0778,0.3306,0.202583,39.641,-462.542794,-462.531284,-462.530339,-462.580851,9
122022,COCC(C)CCCO,2.2778,87.42,-0.2513,0.0799,0.3312,0.226193,41.574,-426.616404,-426.604421,-426.603477,-426.654741,9
122023,COCC(C)OCCO,1.7902,80.53,-0.2581,0.0815,0.3396,0.202611,39.642,-462.54022,-462.528758,-462.527814,-462.578371,9
122024,COCC(O)CCCO,2.9843,80.04,-0.258,0.0716,0.3296,0.202495,40.447,-462.542122,-462.530371,-462.529427,-462.580388,9
122025,COCCC(C)CCO,2.3309,87.38,-0.2501,0.0788,0.3289,0.226125,41.623,-426.613899,-426.60183,-426.600886,-426.652678,9
122026,COCCC(C)COC,0.0712,88.17,-0.2502,0.0854,0.3356,0.225889,41.05,-426.609179,-426.597242,-426.596298,-426.647485,9
122027,COCCC(O)CCO,1.0156,80.2,-0.2494,0.0685,0.3178,0.202588,40.387,-462.543091,-462.531358,-462.530414,-462.581247,9
122028,COCCC(O)COC,1.9608,80.79,-0.249,0.0783,0.3273,0.203044,39.233,-462.540458,-462.52918,-462.528236,-462.577907,9
122029,OCCCC(O)CCO,1.361,79.56,-0.2589,0.0692,0.328,0.202867,40.914,-462.550125,-462.538341,-462.537396,-462.588356,9
122030,CCCNC(=NC)C=O,3.1351,86.32,-0.2251,-0.0643,0.1608,0.179347,38.357,-420.415224,-420.404012,-420.403068,-420.452871,9
122031,CN=C(C=O)NCCO,4.0739,79.18,-0.2231,-0.062,0.1611,0.15646,36.588,-456.338018,-456.327349,-456.326405,-456.374879,9
122032,CCCCC(C=O)C#C,2.3474,86.72,-0.2514,-0.0311,0.2202,0.178554,38.437,-387.073322,-387.06227,-387.061326,-387.111002,9
122033,CCCCC(C=O)C#N,2.9151,81.54,-0.2761,-0.0511,0.225,0.168402,36.327,-403.179721,-403.169054,-403.16811,-403.217121,9
122034,CCCNC(C=O)C#N,3.458,78.45,-0.2612,-0.0573,0.2038,0.156892,35.707,-419.212291,-419.201689,-419.200745,-419.250049,9
122035,CCCOC(C=O)C#C,1.7385,80.56,-0.2478,-0.0422,0.2056,0.154216,36.939,-422.985425,-422.974559,-422.973615,-423.023174,9
122036,CCCOC(C=O)C#N,4.1472,74.48,-0.2809,-0.0582,0.2228,0.143835,34.958,-439.090856,-439.080297,-439.079352,-439.128634,9
122037,CCOCC(C=O)C#C,3.3756,80.45,-0.2495,-0.0276,0.2219,0.15465,36.704,-422.991034,-422.980307,-422.979363,-423.028164,9
122038,CCOCC(C=O)C#N,2.8908,74.35,-0.2729,-0.0543,0.2186,0.144227,34.628,-439.096621,-439.086225,-439.085281,-439.13383,9
122039,COCCC(C=O)C#C,1.3948,80.08,-0.2551,-0.0348,0.2203,0.154778,36.651,-422.985166,-422.974351,-422.973407,-423.022678,9
122040,COCCC(C=O)C#N,2.5469,74.87,-0.2701,-0.0538,0.2163,0.144557,34.573,-439.091046,-439.080594,-439.07965,-439.128388,9
122041,OCCCC(C=O)C#C,3.623,79.36,-0.2523,-0.0321,0.2201,0.15511,37.156,-422.992647,-422.981801,-422.980857,-423.030173,9
122042,OCCCC(C=O)C#N,2.9595,73.49,-0.2746,-0.052,0.2226,0.144788,35.006,-439.099949,-439.089534,-439.088589,-439.137034,9
122043,OCCNC(C=O)C#C,2.1264,76.15,-0.224,-0.0302,0.1938,0.144005,36.27,-439.030688,-439.020236,-439.019292,-439.067226,9
122044,OCCNC(C=O)C#N,4.4171,71.11,-0.259,-0.0551,0.204,0.133767,34.183,-455.135025,-455.124855,-455.123911,-455.172033,9
122045,OCCOC(C=O)C#C,1.9039,72.85,-0.2555,-0.0489,0.2066,0.131327,35.213,-458.907271,-458.89697,-458.896026,-458.94432,9
122046,OCCOC(C=O)C#N,2.2653,67.07,-0.2839,-0.0663,0.2176,0.120751,33.363,-475.011694,-475.001611,-475.000666,-475.049022,9
122047,CCCCC(C=O)C=O,2.1646,81.26,-0.2574,-0.0545,0.2029,0.178472,37.114,-424.252125,-424.241221,-424.240277,-424.289914,9
122048,CCCCN(C=N)C=O,5.5534,83.63,-0.2401,-0.0169,0.2232,0.181123,36.597,-420.431087,-420.420471,-420.419527,-420.46818,9
122049,CCCCN(C=O)C=O,6.0184,78.64,-0.2508,-0.0353,0.2155,0.168405,35.783,-440.331415,-440.320868,-440.319924,-440.368889,9
122050,CCCNC(C=O)C=O,4.4157,77.91,-0.2466,-0.0443,0.2023,0.166674,36.715,-440.285805,-440.274814,-440.27387,-440.324103,9
122051,CCCOC(C=O)C=O,2.3937,74.63,-0.2492,-0.0525,0.1967,0.15436,35.647,-460.168144,-460.157546,-460.156602,-460.205258,9
122052,CCOCC(C=O)C=O,2.5179,74.76,-0.257,-0.0502,0.2068,0.154532,35.507,-460.170604,-460.159904,-460.15896,-460.208289,9
122053,COCCC(C=O)C=O,2.8103,75.49,-0.2567,-0.0585,0.1982,0.154662,35.523,-460.160935,-460.150099,-460.149155,-460.199204,9
122054,COCCN(C=N)C=O,2.5006,76.28,-0.252,-0.0177,0.2343,0.158434,34.365,-456.360327,-456.35035,-456.349406,-456.396378,9
122055,COCCN(C=O)C=O,6.4161,71.72,-0.2464,-0.0306,0.2157,0.144977,33.851,-476.244479,-476.23441,-476.233466,-476.280819,9
122056,C(CC(C=O)C=O)CO,2.4574,73.99,-0.2586,-0.0549,0.2036,0.155036,35.849,-460.171886,-460.161193,-460.160248,-460.209488,9
122057,C(CN(C=N)C=O)CO,6.3164,76.42,-0.2412,-0.0179,0.2233,0.157603,35.341,-456.349832,-456.339409,-456.338465,-456.386861,9
122058,C(CN(C=O)C=O)CO,6.8403,71.44,-0.2521,-0.0364,0.2157,0.144908,34.523,-476.25001,-476.239675,-476.238731,-476.287201,9
122059,C(CO)NC(C=O)C=O,1.9265,70.44,-0.2339,-0.0574,0.1765,0.144677,34.648,-476.21534,-476.205416,-476.204472,-476.251127,9
122060,C(COC(C=O)C=O)O,2.5806,67.68,-0.2551,-0.0632,0.192,0.131791,33.453,-496.091606,-496.081827,-496.080883,-496.128052,9
122061,CCC(CCCO)C#C,1.7267,88.6,-0.2589,0.0534,0.3123,0.202679,40.826,-388.260749,-388.249258,-388.248314,-388.298161,9
122062,CCC(CCCO)C#N,4.6854,83.4,-0.2701,0.0348,0.3049,0.192459,38.738,-404.369871,-404.358712,-404.357768,-404.407205,9
122063,CCC(CCOC)C#C,0.7018,89.2,-0.2491,0.0512,0.3003,0.20235,40.317,-388.253503,-388.242042,-388.241098,-388.290925,9
122064,CCC(CCOC)C#N,3.2243,84.07,-0.2602,0.0324,0.2926,0.192099,38.246,-404.362533,-404.351393,-404.350449,-404.399923,9
122065,CCC(NCCO)C#N,5.2725,80.38,-0.2564,0.0219,0.2782,0.18174,37.449,-420.407291,-420.396682,-420.395737,-420.444067,9
122066,CCC(OCCO)C#C,2.1454,81.73,-0.2607,0.0323,0.293,0.179204,38.749,-424.181637,-424.170742,-424.169797,-424.218623,9
122067,CCC(OCCO)C#N,4.155,76.7,-0.2723,0.0128,0.2851,0.168743,36.862,-440.287931,-440.277314,-440.276369,-440.324864,9
122068,CCCCC(CC)C#C,0.5596,95.83,-0.2586,0.0543,0.3129,0.226121,42.097,-352.340984,-352.329294,-352.32835,-352.378497,9
122069,CCCCC(CC)C#N,3.8406,90.65,-0.3087,0.0358,0.3445,0.215938,39.991,-368.450501,-368.439152,-368.438208,-368.487939,9
122070,CCCCC(CO)C#C,1.6044,89.09,-0.2581,0.0466,0.3047,0.203061,40.524,-388.2624,-388.251082,-388.250137,-388.299732,9
122071,CCCCC(CO)C#N,3.3015,83.34,-0.2813,0.0274,0.3088,0.192699,38.541,-404.372,-404.36098,-404.360035,-404.409202,9
122072,CCCCC(NC)C#N,4.9373,87.44,-0.2361,0.0359,0.272,0.204365,39.66,-384.47833,-384.466935,-384.465991,-384.516156,9
122073,CCCCC(OC)C#C,0.785,89.7,-0.2618,0.0395,0.3014,0.202151,40.412,-388.253889,-388.242433,-388.241489,-388.291371,9
122074,CCCCC(OC)C#N,3.4295,84.52,-0.2847,0.0196,0.3043,0.191866,38.415,-404.361172,-404.350049,-404.349105,-404.398503,9
122075,CCCNC(CC)C#N,4.4275,87.74,-0.2425,0.0319,0.2743,0.204453,39.401,-384.484654,-384.47341,-384.472466,-384.522152,9
122076,CCCNC(CN)C#N,4.6703,84.33,-0.2335,0.034,0.2676,0.194006,38.668,-400.52972,-400.518705,-400.517761,-400.566809,9
122077,CCCNC(CO)C#N,3.5201,80.62,-0.2403,0.0261,0.2664,0.181366,37.76,-420.407272,-420.396429,-420.395485,-420.444535,9
122078,CCCOC(CC)C#C,0.693,89.33,-0.2602,0.0408,0.301,0.202031,40.534,-388.259115,-388.247651,-388.246707,-388.296654,9
122079,CCCOC(CC)C#N,3.4424,84.23,-0.2819,0.0215,0.3034,0.191722,38.542,-404.366594,-404.355458,-404.354513,-404.404012,9
122080,CCCOC(CN)C#N,3.3347,80.65,-0.2508,0.019,0.2698,0.181212,37.896,-420.408614,-420.39767,-420.396726,-420.445797,9
122081,CCCOC(CO)C#C,2.3933,82.38,-0.2539,0.0344,0.2883,0.178907,38.798,-424.176915,-424.165879,-424.164935,-424.214319,9
122082,CCCOC(CO)C#N,4.3156,76.86,-0.2829,0.0155,0.2984,0.168697,36.811,-440.287085,-440.276399,-440.275454,-440.324054,9
122083,CCNCC(NC)C#N,4.8517,85.3,-0.2329,0.0331,0.266,0.19369,38.287,-400.522954,-400.512003,-400.511059,-400.55989,9
122084,CCNCC(OC)C#N,2.7397,81.13,-0.2339,0.0138,0.2477,0.180716,37.621,-420.398165,-420.387163,-420.386219,-420.435403,9
122085,CCOCC(CC)C#C,1.3041,89.37,-0.2511,0.0561,0.3073,0.202076,40.438,-388.257838,-388.246346,-388.245402,-388.295444,9
122086,CCOCC(CC)C#N,4.363,84.29,-0.2664,0.0373,0.3038,0.191914,38.329,-404.367195,-404.356062,-404.355118,-404.404673,9
122087,CCOCC(CO)C#C,2.069,82.67,-0.2553,0.0567,0.312,0.178626,39.224,-424.178206,-424.1669,-424.165956,-424.215669,9
122088,CCOCC(CO)C#N,3.9651,77.02,-0.2719,0.0289,0.3008,0.168662,36.87,-440.287909,-440.277114,-440.27617,-440.325101,9
122089,CCOCC(NC)C#N,3.7942,80.25,-0.2371,0.03,0.2671,0.18079,37.633,-420.397634,-420.386634,-420.38569,-420.435348,9
122090,CCOCC(OC)C#C,0.2178,82.47,-0.2538,0.036,0.2898,0.178158,38.746,-424.169095,-424.157836,-424.156892,-424.206628,9
122091,CCOCC(OC)C#N,3.5033,77.53,-0.2688,0.0167,0.2854,0.16782,36.79,-440.276262,-440.265318,-440.264374,-440.313684,9
122092,CNC(CCCO)C#N,4.006,80.69,-0.2441,0.03,0.2741,0.181157,38.046,-420.40157,-420.390536,-420.389592,-420.438892,9
122093,CNC(CCOC)C#N,5.4232,80.96,-0.2401,0.0315,0.2716,0.180527,37.893,-420.389952,-420.378815,-420.377871,-420.427447,9
122094,COC(CCCO)C#C,1.1717,82.3,-0.2614,0.0383,0.2997,0.178706,39.154,-424.173672,-424.16241,-424.161466,-424.211046,9
122095,COC(CCCO)C#N,2.8037,77.16,-0.2719,0.0183,0.2902,0.168406,37.158,-440.280782,-440.269855,-440.268911,-440.317983,9
122096,COCCC(CO)C#C,0.8161,82.49,-0.258,0.0435,0.3015,0.179198,38.768,-424.174502,-424.163398,-424.162454,-424.211763,9
122097,COCCC(CO)C#N,2.6451,76.84,-0.2645,0.0239,0.2884,0.168876,36.788,-440.283936,-440.273139,-440.272195,-440.321025,9
122098,COCCC(OC)C#C,1.4745,82.98,-0.2505,0.0358,0.2863,0.178352,38.648,-424.166054,-424.154822,-424.153878,-424.203408,9
122099,COCCC(OC)C#N,4.1285,77.83,-0.262,0.0156,0.2775,0.168035,36.662,-440.272734,-440.261831,-440.260887,-440.309947,9
122100,NCC(NCCO)C#N,5.9382,76.97,-0.2486,0.0245,0.273,0.171389,36.68,-436.452785,-436.442424,-436.44148,-436.489069,9
122101,NCC(OCCO)C#N,3.8877,73.13,-0.2576,0.0105,0.2681,0.158175,36.245,-456.329855,-456.319422,-456.318478,-456.366534,9
122102,OCCCC(CO)C#C,2.825,81.69,-0.2591,0.0453,0.3044,0.179607,39.258,-424.182224,-424.171102,-424.170158,-424.219464,9
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122104,OCCNC(CO)C#N,1.7205,72.83,-0.2375,0.0163,0.2538,0.15905,35.805,-456.329392,-456.319488,-456.318544,-456.364384,9
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122115,CCCOC(CO)C=O,3.5661,76.52,-0.245,-0.0318,0.2132,0.178802,37.768,-461.359276,-461.348221,-461.347277,-461.397151,9
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122118,CCOCC(CC)C=O,3.4852,84.52,-0.2433,-0.0151,0.2282,0.201948,39.312,-425.436753,-425.425256,-425.424312,-425.474907,9
122119,CCOCC(CO)C=O,3.805,76.91,-0.2528,-0.0346,0.2182,0.179382,37.269,-461.361529,-461.350689,-461.349745,-461.398759,9
122120,CCOCC(OC)C=O,2.9303,76.74,-0.2425,-0.0296,0.2129,0.178045,37.696,-461.347374,-461.336188,-461.335244,-461.385385,9
122121,COC(CCCO)C=O,1.4119,77.09,-0.2442,-0.0311,0.2131,0.178486,38.105,-461.352414,-461.341115,-461.340171,-461.390471,9
122122,COCCC(CO)C=O,2.934,77.06,-0.2465,-0.0186,0.228,0.178685,37.925,-461.351238,-461.339961,-461.339017,-461.38922,9
122123,COCCC(OC)C=O,2.7812,77.79,-0.2455,-0.0322,0.2133,0.178144,37.598,-461.344792,-461.333529,-461.332585,-461.382831,9
122124,OCCCC(CO)C=O,1.8562,75.84,-0.251,-0.0239,0.2271,0.17932,38.301,-461.359378,-461.348179,-461.347234,-461.397329,9
122125,OCCOC(CO)C=O,1.6157,69.09,-0.2535,-0.0389,0.2146,0.155819,36.119,-497.280598,-497.270063,-497.269119,-497.317924,9
122126,CCC(CC)CCCO,1.3219,93.35,-0.2614,0.0808,0.3422,0.250017,43.424,-390.699283,-390.687039,-390.686095,-390.737937,9
122127,CCC(CC)CCOC,0.9864,94.09,-0.2493,0.0886,0.3378,0.249561,42.935,-390.692184,-390.679933,-390.678989,-390.731054,9
122128,CCC(CC)OCCO,2.0572,86.19,-0.254,0.0764,0.3304,0.226759,41.317,-426.626769,-426.615265,-426.614321,-426.66422,9
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122130,CCC(CCOC)OC,1.596,87.21,-0.2449,0.081,0.3259,0.225426,41.436,-426.610412,-426.598296,-426.597351,-426.649229,9
122131,CCC(CO)CCCO,2.1323,86.37,-0.2587,0.0784,0.3371,0.226584,42.167,-426.621818,-426.609776,-426.608831,-426.660369,9
122132,CCC(CO)CCOC,1.3618,87.1,-0.2464,0.0781,0.3245,0.226146,41.668,-426.614444,-426.602404,-426.60146,-426.653139,9
122133,CCC(CO)OCCO,1.6119,78.94,-0.2566,0.0619,0.3186,0.203475,39.71,-462.550427,-462.539198,-462.538253,-462.588139,9
122134,CCCCC(CC)CC,0.0443,100.62,-0.2919,0.0907,0.3827,0.273394,44.704,-354.779205,-354.766746,-354.765802,-354.818024,9
122135,CCCCC(CC)CO,1.4945,93.72,-0.2627,0.0764,0.3392,0.249951,43.409,-390.70048,-390.688234,-390.68729,-390.739266,9
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122137,CCCCC(CO)CO,2.6563,86.08,-0.2475,0.0643,0.3118,0.227614,41.218,-426.628524,-426.617008,-426.616063,-426.666423,9
122138,CCCCC(CO)OC,2.0677,86.4,-0.249,0.0743,0.3232,0.2267,41.22,-426.622671,-426.610996,-426.610052,-426.660525,9
122139,CCCOC(CC)CC,0.8184,93.58,-0.2407,0.084,0.3247,0.249279,43.246,-390.702982,-390.690759,-390.689815,-390.741597,9
122140,CCCOC(CC)CO,2.1357,86.36,-0.2478,0.0753,0.3231,0.226467,41.348,-426.628079,-426.616357,-426.615413,-426.666379,9
122141,CCCOC(CO)CO,2.1835,79.13,-0.2496,0.0722,0.3218,0.20428,38.995,-462.551784,-462.540871,-462.539927,-462.588626,9
122142,CCC(CC)COCC,1.0561,94.38,-0.2497,0.0864,0.3361,0.249455,42.996,-390.698764,-390.686532,-390.685588,-390.737638,9
122143,CCOCC(CC)CO,2.9489,87.14,-0.2447,0.0793,0.324,0.2269,41.074,-426.626057,-426.614454,-426.613509,-426.663844,9
122144,CCOCC(CC)OC,1.0979,87.47,-0.2425,0.0828,0.3254,0.225378,41.307,-426.611195,-426.599232,-426.598288,-426.64984,9
122145,CCOCC(CO)CO,2.7904,79.68,-0.2494,0.0648,0.3142,0.203786,39.505,-462.548446,-462.537259,-462.536315,-462.585677,9
122146,CCOCC(CO)OC,1.8348,79.37,-0.245,0.0764,0.3214,0.203388,39.064,-462.539456,-462.528342,-462.527397,-462.576819,9
122147,COC(CO)CCCO,1.0065,79.18,-0.2503,0.0728,0.3232,0.203269,39.949,-462.54269,-462.531217,-462.530272,-462.580458,9
122148,COCCC(CO)CO,2.3574,79.86,-0.247,0.06,0.307,0.203706,39.59,-462.540716,-462.529393,-462.528449,-462.578284,9
122149,COCCC(CO)OC,2.9793,79.85,-0.2468,0.0709,0.3177,0.202821,39.484,-462.535191,-462.523706,-462.522761,-462.573101,9
122150,C(CC(CO)CO)CO,1.4209,78.99,-0.2547,0.0717,0.3264,0.203342,40.822,-462.544814,-462.533101,-462.532157,-462.582814,9
122151,C(COC(CO)CO)O,2.4338,71.85,-0.2525,0.0717,0.3242,0.182977,35.624,-498.475983,-498.466561,-498.465617,-498.510043,9
122152,CC1(CC1O)OCCO,3.0858,76.04,-0.249,0.0748,0.3237,0.179494,38.146,-461.329125,-461.318685,-461.317741,-461.365163,9
122153,CC1(CCCO)CC1O,1.756,82.87,-0.2507,0.0784,0.3291,0.203298,39.955,-425.406107,-425.395124,-425.39418,-425.442522,9
122154,CC1CC1(C)CCCO,1.3634,90.27,-0.2557,0.0808,0.3365,0.226738,41.264,-389.482988,-389.471629,-389.470685,-389.519918,9
122155,CC1CC1(C)OCCO,2.1782,83.23,-0.2515,0.0794,0.3309,0.203126,39.348,-425.407071,-425.39635,-425.395405,-425.443387,9
122156,CC1CC1(O)CCCO,1.6577,83.28,-0.2509,0.0731,0.324,0.203012,40.119,-425.410532,-425.399465,-425.398521,-425.447126,9
122157,CC1OC1(C)CCCO,2.6387,83.26,-0.255,0.0794,0.3344,0.202431,39.861,-425.414449,-425.403205,-425.402261,-425.451616,9
122158,CCCCC1(C)CC1C,0.1126,97.39,-0.2535,0.0864,0.3399,0.250339,42.453,-353.562559,-353.551081,-353.550137,-353.599487,9
122159,CCCCC1(C)CC1O,1.2661,90.08,-0.2501,0.0829,0.333,0.226622,41.258,-389.48616,-389.474952,-389.474008,-389.522977,9
122160,CCCCC1(C)CN1C,1.1854,93.83,-0.2177,0.0806,0.2984,0.238429,41.572,-369.596045,-369.584754,-369.58381,-369.6327,9
122161,CCCCC1(C)OC1C,1.6867,90.32,-0.2539,0.0885,0.3423,0.225938,41.093,-389.494383,-389.482983,-389.482039,-389.531719,9
122162,CCCCC1(O)CC1C,1.2962,90.23,-0.2481,0.0777,0.3258,0.226545,41.355,-389.489004,-389.477782,-389.476838,-389.525681,9
122163,CCCCC1(O)CC1O,1.9814,83.02,-0.2434,0.0744,0.3178,0.203004,40.107,-425.411393,-425.400513,-425.399569,-425.447651,9
122164,CCCOC1(C)CC1C,0.8775,90.62,-0.2414,0.089,0.3304,0.226049,41.061,-389.484884,-389.473628,-389.472683,-389.521636,9
122165,CCCOC1(C)CC1O,2.5431,83.03,-0.2327,0.0841,0.3167,0.202631,39.62,-425.407787,-425.396943,-425.395998,-425.44425,9
122166,CCOCC1(C)CC1C,0.9143,91.24,-0.2478,0.0851,0.3329,0.226313,40.806,-389.481994,-389.47073,-389.469786,-389.518801,9
122167,CCOCC1(C)CC1O,2.7621,83.54,-0.2202,0.0761,0.2963,0.203305,39.107,-425.407698,-425.397062,-425.396118,-425.443551,9
122168,CCOCC1(C)CN1C,1.974,87.68,-0.2208,0.0796,0.3004,0.214434,39.88,-405.516185,-405.505115,-405.504171,-405.552706,9
122169,CCOCC1(C)NC1C,1.3601,87.86,-0.2384,0.081,0.3195,0.21487,40.036,-405.526733,-405.515561,-405.514616,-405.563661,9
122170,CCOCC1(C)OC1C,2.3509,84.16,-0.252,0.0848,0.3368,0.201996,39.407,-425.411513,-425.400412,-425.399468,-425.448391,9
122171,CCOCC1(O)CC1C,1.9152,84.12,-0.239,0.0819,0.321,0.20286,39.433,-425.409181,-425.398313,-425.397368,-425.445711,9
122172,CCOCC1(O)CC1O,1.6874,76.84,-0.2385,0.0767,0.3152,0.179306,38.186,-461.331476,-461.320934,-461.31999,-461.367652,9
122173,CN1CC1(C)CCCO,1.3231,86.87,-0.2198,0.0817,0.3015,0.215033,40.278,-405.517243,-405.506114,-405.505169,-405.553981,9
122174,COCCC1(C)CC1C,0.9182,90.86,-0.2489,0.0872,0.336,0.226511,40.697,-389.47567,-389.464395,-389.463451,-389.512607,9
122175,COCCC1(C)CC1O,2.1083,83.57,-0.247,0.0818,0.3288,0.202853,39.471,-425.398877,-425.387906,-425.386962,-425.435498,9
122176,COCCC1(C)CN1C,0.6756,87.4,-0.221,0.082,0.3031,0.214665,39.792,-405.508843,-405.49779,-405.496846,-405.545362,9
122177,COCCC1(C)OC1C,1.006,83.73,-0.2508,0.0903,0.3411,0.202168,39.309,-425.407118,-425.39596,-425.395016,-425.444381,9
122178,COCCC1(O)CC1C,1.7452,83.68,-0.2536,0.0723,0.326,0.20263,39.65,-425.401374,-425.390328,-425.389384,-425.438087,9
122179,COCCC1(O)CC1O,4.3429,75.44,-0.2201,0.0671,0.2872,0.180027,37.686,-461.324929,-461.314752,-461.313808,-461.360203,9
122180,OCCCC1(O)CC1O,1.6795,75.78,-0.2449,0.0746,0.3195,0.179558,38.836,-461.331621,-461.320942,-461.319997,-461.367788,9
122181,CC1(CCC1)OCCO,2.3718,82.48,-0.2528,0.0786,0.3314,0.204369,37.666,-425.409964,-425.399877,-425.398933,-425.445591,9
122182,CC1(CCC1)CCCO,1.313,89.33,-0.2615,0.0795,0.3409,0.227964,39.539,-389.482669,-389.471998,-389.471054,-389.518863,9
122183,CC1(CCCO)CCO1,2.5755,82.29,-0.2405,0.0785,0.319,0.203979,37.982,-425.410782,-425.400231,-425.399287,-425.447281,9
122184,CC1(COC1)CCCO,2.1851,81.9,-0.2427,0.0723,0.315,0.204166,37.703,-425.401852,-425.391281,-425.390337,-425.438761,9
122185,CC1(COC1)OCCO,1.4957,75.14,-0.2522,0.0639,0.3161,0.180534,35.879,-461.32622,-461.316262,-461.315317,-461.362227,9
122186,CCCCC1(CCC1)C,0.0518,96.56,-0.276,0.0802,0.3562,0.251302,40.832,-353.562591,-353.551688,-353.550744,-353.599046,9
122187,CCCCC1(C)CCO1,1.5333,89.53,-0.2391,0.0801,0.3191,0.227379,39.269,-389.490963,-389.480193,-389.479249,-389.527612,9
122188,CCCCC1(COC1)C,1.9761,89.11,-0.2415,0.0734,0.3149,0.227526,38.995,-389.481867,-389.471053,-389.470109,-389.519129,9
122189,CCCCC1(CCC1)O,1.4429,89.45,-0.2508,0.0749,0.3257,0.227574,39.798,-389.492358,-389.481687,-389.480743,-389.52849,9
122190,CCCCC1(COC1)O,0.7613,82.28,-0.251,0.0612,0.3121,0.203699,37.918,-425.410697,-425.400237,-425.399293,-425.447031,9
122191,CCCOC1(CCC1)C,0.8962,89.96,-0.2403,0.0849,0.3252,0.227125,39.468,-389.486908,-389.476243,-389.475298,-389.523151,9
122192,CCCOC1(COC1)C,2.1938,82.57,-0.2447,0.0724,0.317,0.203383,37.628,-425.403758,-425.393267,-425.392323,-425.440189,9
122193,CCOCC1(CCC1)C,0.8714,90.26,-0.2498,0.0817,0.3315,0.22725,39.23,-389.483575,-389.472888,-389.471943,-389.519839,9
122194,CCOCC1(C)CCO1,1.4161,82.91,-0.2422,0.0791,0.3213,0.203346,37.639,-425.409867,-425.399313,-425.398368,-425.446433,9
122195,CCOCC1(COC1)C,2.0864,82.9,-0.2427,0.0782,0.3209,0.203671,37.333,-425.402407,-425.391923,-425.390979,-425.438774,9
122196,CCOCC1(CCC1)O,2.1192,83.21,-0.2485,0.0794,0.3279,0.20418,37.683,-425.414752,-425.404561,-425.403617,-425.450465,9
122197,CCOCC1(COC1)O,3.1286,75.93,-0.2453,0.0702,0.3155,0.180462,35.827,-461.3316,-461.321598,-461.320653,-461.367467,9
122198,CC1(CCC1)CCOC,0.9983,90.04,-0.2495,0.0782,0.3277,0.22763,39.025,-389.475237,-389.464617,-389.463673,-389.511356,9
122199,COCCC1(C)CCO1,1.0897,82.95,-0.2424,0.0771,0.3195,0.203678,37.474,-425.403413,-425.392901,-425.391957,-425.439864,9
122200,CC1(COC1)CCOC,2.222,82.61,-0.2443,0.0703,0.3146,0.203851,37.175,-425.394147,-425.383647,-425.382703,-425.430802,9
122201,COCCC1(CCC1)O,1.7504,82.94,-0.2545,0.0678,0.3223,0.20372,38.07,-425.404152,-425.393671,-425.392727,-425.440265,9
122202,COCCC1(COC1)O,1.5864,75.73,-0.2508,0.058,0.3088,0.179969,36.118,-461.323008,-461.312799,-461.311854,-461.359168,9
122203,C1CC(C1)(CCCO)O,1.9935,82.23,-0.2525,0.0743,0.3268,0.204199,38.5,-425.412515,-425.402074,-425.401129,-425.448454,9
122204,C1C(CO1)(CCCO)O,1.0851,75.07,-0.2522,0.0602,0.3124,0.180266,36.655,-461.330522,-461.32026,-461.319316,-461.36673,9
122205,CCC1(CC1)OCCO,2.0382,82.52,-0.2534,0.0771,0.3305,0.203967,38.49,-425.405123,-425.39473,-425.393786,-425.441103,9
122206,CCC1(CC1)CCCO,1.2828,89.35,-0.2607,0.0796,0.3403,0.227429,40.455,-389.480872,-389.469817,-389.468872,-389.517879,9
122207,CCC1(CCCO)CO1,1.5843,82.13,-0.2596,0.0794,0.339,0.203688,38.737,-425.407466,-425.396677,-425.395733,-425.444452,9
122208,CCC1(CC1)CCOC,1.0413,90.05,-0.2497,0.0807,0.3304,0.22714,39.926,-389.473696,-389.462689,-389.461745,-389.510609,9
122209,CCC1(CCOC)CO1,1.3052,83.02,-0.2519,0.0899,0.3418,0.203131,38.317,-425.399474,-425.388618,-425.387674,-425.4367,9
122210,CCCCC1(CC1)CC,0.1287,96.57,-0.2606,0.0807,0.3413,0.250887,41.711,-353.560816,-353.549569,-353.548625,-353.597899,9
122211,CCCCC1(CC)CO1,1.6629,89.62,-0.2577,0.0896,0.3473,0.227018,40.049,-389.486886,-389.475855,-389.474911,-389.523949,9
122212,CCCCC1(CC1)OC,1.0475,89.8,-0.2445,0.0823,0.3267,0.226654,40.267,-389.476899,-389.465824,-389.46488,-389.513845,9
122213,CCCCC1(CC1)CO,1.2768,89.83,-0.2599,0.0729,0.3328,0.227331,40.488,-389.482438,-389.471312,-389.470368,-389.519713,9
122214,CCCCC1(CO)CN1,2.9626,85.95,-0.2437,0.0683,0.312,0.216957,38.858,-405.529069,-405.518515,-405.517571,-405.565348,9
122215,CCCCC1(CO)CO1,1.9344,82.28,-0.2606,0.0854,0.346,0.204082,38.276,-425.412008,-425.401465,-425.400521,-425.4485,9
122216,CCCOC1(CC1)CC,0.9347,89.9,-0.2438,0.0847,0.3285,0.226445,40.431,-389.482103,-389.470985,-389.470041,-389.51922,9
122217,CCCOC1(CC1)CO,2.1858,82.76,-0.2507,0.0791,0.3298,0.203522,38.801,-425.404156,-425.393466,-425.392522,-425.440761,9
122218,CCC1(CC1)COCC,0.8131,90.46,-0.2492,0.0805,0.3296,0.226914,40.037,-389.48056,-389.469505,-389.468561,-389.517701,9
122219,CCOCC1(CC)CN1,2.4369,86.95,-0.2341,0.0811,0.3152,0.216057,39.005,-405.523706,-405.512867,-405.511923,-405.560307,9
122220,CCOCC1(CC)CO1,1.2199,82.12,-0.2447,0.0907,0.3355,0.20329,38.324,-425.402568,-425.391958,-425.391014,-425.439265,9
122221,CCOCC1(CC1)OC,1.8731,83.83,-0.2457,0.0785,0.3242,0.202708,38.517,-425.392396,-425.381584,-425.380639,-425.429245,9
122222,CCOCC1(CC1)CO,2.8613,83.54,-0.2469,0.0753,0.3222,0.204159,38.241,-425.406459,-425.395931,-425.394987,-425.442723,9
122223,CCOCC1(CO)CN1,2.4259,79.02,-0.2435,0.0825,0.3261,0.19323,37.295,-441.446686,-441.4363,-441.435356,-441.483293,9
122224,CCOCC1(CO)CO1,2.3891,76.02,-0.254,0.0678,0.3219,0.180099,36.684,-461.326797,-461.316514,-461.31557,-461.362819,9
122225,COC1(CC1)CCCO,2.3331,82.61,-0.2463,0.0786,0.3249,0.203265,38.977,-425.396602,-425.385765,-425.384821,-425.433282,9
122226,COCCC1(CC1)OC,0.2833,83.22,-0.2457,0.0849,0.3306,0.202958,38.477,-425.389844,-425.37903,-425.378086,-425.426524,9
122227,COCCC1(CC1)CO,1.5065,82.99,-0.2498,0.0744,0.3242,0.203866,38.534,-425.397022,-425.386273,-425.385329,-425.433832,9
122228,COCCC1(CO)CN1,1.2685,79.24,-0.2487,0.065,0.3137,0.193062,37.263,-441.440946,-441.430515,-441.429571,-441.47723,9
122229,COCCC1(CO)CO1,1.1406,75.73,-0.2561,0.0845,0.3406,0.180275,36.507,-461.324387,-461.314081,-461.313136,-461.360734,9
122230,C1CC1(CCCO)CO,0.2948,82.6,-0.26,0.0727,0.3327,0.203906,39.226,-425.402629,-425.391705,-425.390761,-425.439776,9
122231,OCCCC1(CO)CN1,3.3235,78.62,-0.2463,0.0651,0.3114,0.193379,37.765,-441.446988,-441.436519,-441.435575,-441.483328,9
122232,OCCCC1(CO)CO1,3.109,75.07,-0.2615,0.0746,0.3361,0.180614,37.027,-461.331659,-461.321312,-461.320368,-461.368016,9
122233,C1CC1(CO)OCCO,2.5876,75.66,-0.2485,0.072,0.3205,0.181378,36.454,-461.32702,-461.317271,-461.316327,-461.361694,9
122234,CCCCC1(CC1)C#C,0.6878,92.78,-0.2394,0.0565,0.2958,0.203386,39.297,-351.121055,-351.110449,-351.109505,-351.157205,9
122235,CCCCC1(CC1)C#N,4.0655,87.43,-0.2822,0.0377,0.3199,0.193331,37.053,-367.229825,-367.219602,-367.218658,-367.265828,9
122236,CCCCC1(CN1)C#C,1.8939,89.14,-0.2428,0.044,0.2869,0.192149,38.276,-367.158781,-367.148363,-367.147419,-367.194811,9
122237,CCCCC1(CN1)C#N,4.8779,83.91,-0.2715,0.0239,0.2953,0.181884,36.182,-383.266052,-383.255976,-383.255032,-383.301965,9
122238,CCCCC1(CO1)C#C,1.6516,85.51,-0.26,0.0263,0.2862,0.179341,37.541,-387.041911,-387.031567,-387.030623,-387.077987,9
122239,CCCCC1(CO1)C#N,3.7813,80.44,-0.2971,0.0046,0.3017,0.169031,35.486,-403.147226,-403.13722,-403.136275,-403.183183,9
122240,CCCNC1(CC1)C#N,4.6615,84.41,-0.2354,0.0315,0.2669,0.181659,36.7,-383.263911,-383.253786,-383.252842,-383.29973,9
122241,CCCOC1(CC1)C#C,0.8987,86.26,-0.2406,0.0393,0.2798,0.179229,37.766,-387.037628,-387.02731,-387.026365,-387.073553,9
122242,CCCOC1(CC1)C#N,3.6464,81.06,-0.2722,0.0198,0.2921,0.168976,35.678,-403.144582,-403.134607,-403.133663,-403.180368,9
122243,CCNCC1(CN1)C#N,5.528,81.44,-0.2378,0.0254,0.2632,0.17063,35.395,-399.302303,-399.292389,-399.291444,-399.338028,9
122244,CCNCC1(CO1)C#N,4.4008,77.92,-0.2375,0.006,0.2435,0.157859,34.656,-419.184048,-419.174205,-419.173261,-419.219854,9
122245,CCOCC1(CC1)C#C,1.3095,86.57,-0.2407,0.0555,0.2962,0.179402,37.59,-387.037605,-387.027228,-387.026283,-387.073758,9
122246,CCOCC1(CC1)C#N,4.5387,81.31,-0.2661,0.0363,0.3024,0.169354,35.343,-403.146128,-403.136143,-403.135198,-403.18212,9
122247,CCOCC1(CN1)C#C,1.5257,81.91,-0.245,0.0329,0.2779,0.168657,36.411,-403.071208,-403.061199,-403.060255,-403.107482,9
122248,CCOCC1(CN1)C#N,3.78,76.64,-0.274,0.0129,0.2869,0.158457,34.279,-419.178079,-419.168445,-419.167501,-419.213927,9
122249,CCOCC1(CO1)C#C,2.4134,79.27,-0.2575,0.026,0.2835,0.155205,35.874,-422.956085,-422.945956,-422.945012,-422.992132,9
122250,CCOCC1(CO1)C#N,3.9955,73.39,-0.271,-0.0001,0.2709,0.145198,33.803,-439.061521,-439.051845,-439.0509,-439.097139,9
122251,COCCC1(CC1)C#C,0.865,86.17,-0.242,0.0525,0.2945,0.179657,37.508,-387.033697,-387.023338,-387.022394,-387.069646,9
122252,COCCC1(CC1)C#N,3.555,80.86,-0.2604,0.0334,0.2938,0.169544,35.294,-403.142003,-403.132013,-403.131069,-403.177833,9
122253,COCCC1(CN1)C#C,2.1309,82.36,-0.2391,0.0459,0.285,0.168712,36.332,-403.073333,-403.063301,-403.062357,-403.108972,9
122254,COCCC1(CN1)C#N,4.6462,77.05,-0.2653,0.0257,0.291,0.158483,34.224,-419.180895,-419.171224,-419.17028,-419.216358,9
122255,COCCC1(CO1)C#C,1.0442,78.9,-0.2532,0.022,0.2751,0.155575,35.763,-422.954183,-422.944075,-422.943131,-422.990114,9
122256,COCCC1(CO1)C#N,2.9188,73.86,-0.2643,-0.0001,0.2642,0.145231,33.729,-439.058938,-439.049163,-439.048219,-439.094744,9
122257,C#CC1(CC1)CCCO,1.7435,85.6,-0.2403,0.0553,0.2956,0.179941,38.027,-387.040728,-387.030322,-387.029378,-387.076759,9
122258,C1CC1(CCCO)C#N,4.8483,80.24,-0.2703,0.0364,0.3067,0.169839,35.8,-403.149141,-403.139109,-403.138165,-403.185038,9
122259,OCCCC1(CN1)C#C,3.1274,81.99,-0.244,0.0433,0.2873,0.168671,37.012,-403.078266,-403.068043,-403.067098,-403.114198,9
122260,OCCCC1(CN1)C#N,5.8564,76.74,-0.2726,0.023,0.2956,0.158376,34.928,-419.185167,-419.175278,-419.174334,-419.221005,9
122261,OCCCC1(CO1)C#C,2.7864,78.33,-0.2612,0.0255,0.2867,0.155874,36.274,-422.961342,-422.951194,-422.950249,-422.997302,9
122262,OCCCC1(CO1)C#N,4.9601,73.25,-0.2733,0.0036,0.2769,0.145526,34.231,-439.066264,-439.056446,-439.055502,-439.102121,9
122263,C1CC1(C#N)NCCO,4.5461,77.2,-0.2333,0.0333,0.2665,0.158557,35.142,-419.186936,-419.17722,-419.176276,-419.222292,9
122264,C#CC1(CC1)OCCO,1.8064,78.76,-0.2485,0.0315,0.28,0.15626,36.075,-422.960226,-422.950423,-422.949479,-422.995667,9
122265,C1CC1(C#N)OCCO,2.5869,73.51,-0.2757,0.0121,0.2878,0.145935,34.045,-439.066313,-439.056824,-439.05588,-439.101658,9
122266,CCCCC1(CC1)C=O,2.787,87.6,-0.2477,-0.0148,0.2329,0.203814,37.872,-388.304246,-388.293823,-388.292879,-388.340341,9
122267,CCCCC1(CN1)C=O,2.885,83.72,-0.2468,-0.0234,0.2234,0.192398,37.061,-404.34263,-404.332298,-404.331354,-404.37877,9
122268,CCCCC1(CO1)C=O,2.103,80.33,-0.2573,-0.0368,0.2206,0.179562,36.322,-424.223961,-424.213703,-424.212758,-424.260219,9
122269,CCCOC1(CC1)C=O,2.725,81.3,-0.2407,-0.0199,0.2207,0.179589,36.453,-424.219985,-424.20983,-424.208886,-424.255897,9
122270,CCOCC1(CC1)C=O,3.4315,81.25,-0.2461,-0.0192,0.2269,0.179598,36.262,-424.221511,-424.211174,-424.21023,-424.258017,9
122271,CCOCC1(CN1)C=O,1.9139,76.77,-0.2487,-0.0281,0.2206,0.168827,35.179,-440.258752,-440.248737,-440.247793,-440.295174,9
122272,CCOCC1(CO1)C=O,2.5277,74.13,-0.2561,-0.0351,0.221,0.155421,34.649,-460.138078,-460.12804,-460.127095,-460.174315,9
122273,COCCC1(CC1)C=O,2.7418,81.04,-0.2475,-0.0184,0.2291,0.180088,36.075,-424.216849,-424.206658,-424.205713,-424.25288,9
122274,COCCC1(CN1)C=O,2.4899,76.89,-0.2433,-0.0213,0.222,0.169094,35.04,-440.258311,-440.248405,-440.247461,-440.294092,9
122275,COCCC1(CO1)C=O,1.625,73.77,-0.2542,-0.0406,0.2136,0.155822,34.531,-460.13602,-460.126005,-460.125061,-460.172142,9
122276,C1CC1(CCCO)C=O,3.108,80.37,-0.2488,-0.0156,0.2332,0.180421,36.58,-424.223863,-424.21366,-424.212716,-424.259799,9
122277,OCCCC1(CN1)C=O,3.6669,76.51,-0.2478,-0.0243,0.2235,0.168944,35.787,-440.26213,-440.252002,-440.251058,-440.298189,9
122278,OCCCC1(CO1)C=O,3.0637,73.11,-0.2585,-0.0377,0.2208,0.156097,35.056,-460.143359,-460.133306,-460.132361,-460.179488,9
122279,C1CC1(C=O)OCCO,2.76,73.61,-0.249,-0.0267,0.2222,0.156588,34.766,-460.142577,-460.132921,-460.131977,-460.178349,9
122280,CCCCC12CC(C1)C2,0.2467,94.28,-0.2831,0.0901,0.3732,0.229651,36.418,-352.320227,-352.310706,-352.309762,-352.355343,9
122281,CCCCC12CC(C1)O2,1.6945,87.05,-0.2303,0.0905,0.3208,0.20492,35.553,-388.235583,-388.226138,-388.225194,-388.270671,9
122282,CCCCC12CN(C1)C2,2.0817,90.19,-0.2232,0.0788,0.302,0.218049,35.602,-368.343593,-368.334151,-368.333207,-368.378811,9
122283,CCCOC12CC(C1)C2,0.9542,87.43,-0.2461,0.0923,0.3385,0.205742,34.937,-388.243732,-388.234489,-388.233545,-388.278628,9
122284,CCCOC12CN(C1)C2,1.9282,83.73,-0.2414,0.0805,0.3219,0.194174,34.08,-404.269372,-404.26021,-404.259265,-404.304372,9
122285,CCOCC12CC(C1)C2,0.9247,88.09,-0.2501,0.0899,0.34,0.205658,34.743,-388.237468,-388.228161,-388.227217,-388.272595,9
122286,CCOCC12CC(C1)O2,1.4639,80.43,-0.2337,0.0743,0.3081,0.18082,33.898,-424.149875,-424.140581,-424.139637,-424.185398,9
122287,CCOCC12CN(C1)C2,2.6247,84.0,-0.2251,0.0814,0.3065,0.194079,33.93,-404.260303,-404.251083,-404.250139,-404.295509,9
122288,COCCC12CC(C1)C2,0.9235,87.68,-0.251,0.0905,0.3414,0.205897,34.643,-388.23293,-388.223647,-388.222703,-388.267855,9
122289,COCCC12CC(C1)O2,1.5366,80.4,-0.2341,0.0934,0.3275,0.18116,33.777,-424.148035,-424.138818,-424.137874,-424.183013,9
122290,COCCC12CN(C1)C2,1.6995,83.63,-0.2274,0.0767,0.3042,0.194272,33.832,-404.256109,-404.246908,-404.245964,-404.291114,9
122291,OCCCC12CC(C1)C2,1.4407,87.07,-0.2625,0.0804,0.3429,0.206238,35.146,-388.240233,-388.230921,-388.229977,-388.275184,9
122292,OCCCC12CC(C1)O2,2.4649,79.83,-0.2314,0.0787,0.3101,0.181446,34.296,-424.155268,-424.146015,-424.145071,-424.190271,9
122293,OCCCC12CN(C1)C2,3.0168,83.06,-0.2246,0.0763,0.3009,0.19462,34.335,-404.263548,-404.254315,-404.253371,-404.29859,9
122294,OCCOC12CC(C1)C2,2.0739,79.95,-0.2583,0.0907,0.349,0.182837,33.19,-424.166602,-424.157889,-424.156944,-424.201109,9
122295,OCCOC12CN(C1)C2,1.1555,76.37,-0.2486,0.0737,0.3223,0.171283,32.34,-440.191908,-440.183273,-440.182329,-440.226504,9
122296,CCCCC12CC1CC2,0.3044,93.98,-0.2412,0.0873,0.3285,0.22904,37.458,-352.340153,-352.330227,-352.329283,-352.375614,9
122297,CCCCC12CC1CO2,1.5002,87.08,-0.2282,0.082,0.3101,0.204981,35.965,-388.257963,-388.248301,-388.247357,-388.29323,9
122298,CCCCC12CC1OC2,1.9816,86.29,-0.2281,0.0751,0.3031,0.204912,35.934,-388.253393,-388.243699,-388.242755,-388.288805,9
122299,CCCCC12CCC1O2,1.7579,86.84,-0.2432,0.0851,0.3283,0.204672,36.133,-388.266733,-388.256978,-388.256034,-388.302244,9
122300,CCCOC12CC1CC2,0.7761,87.29,-0.2398,0.092,0.3318,0.204819,36.069,-388.258692,-388.248971,-388.248027,-388.29419,9
122301,CCCOC12CC1OC2,2.2501,79.75,-0.2318,0.0755,0.3073,0.180695,34.568,-424.169801,-424.160333,-424.159389,-424.205085,9
122302,CCOCC12CC1CC2,1.0367,87.91,-0.2474,0.0839,0.3313,0.205075,35.757,-388.257583,-388.247886,-388.246942,-388.293071,9
122303,CCOCC12CC1CO2,1.6428,79.58,-0.2377,0.0681,0.3058,0.181284,34.202,-424.171226,-424.161962,-424.161018,-424.206329,9
122304,CCOCC12CC1OC2,2.668,80.17,-0.2287,0.0804,0.3091,0.180961,34.238,-424.171253,-424.161812,-424.160868,-424.206577,9
122305,CCOCC12CCC1N2,0.9221,83.85,-0.2463,0.0898,0.3361,0.193768,34.909,-404.302391,-404.292856,-404.291912,-404.337727,9
122306,CCOCC12CCC1O2,1.6402,80.18,-0.2484,0.0816,0.3301,0.180677,34.467,-424.18267,-424.173147,-424.172203,-424.218141,9
122307,CCOCC12CN1CC2,1.7913,83.78,-0.229,0.0894,0.3184,0.193553,34.844,-404.296774,-404.287279,-404.286335,-404.331982,9
122308,COCCC12CC1CC2,0.7905,87.32,-0.2461,0.0886,0.3347,0.205335,35.648,-388.253104,-388.243436,-388.242491,-388.288388,9
122309,COCCC12CC1CO2,1.1123,80.33,-0.232,0.0791,0.3111,0.181174,34.206,-424.17063,-424.161185,-424.160241,-424.205846,9
122310,COCCC12CC1OC2,1.8937,79.71,-0.232,0.0733,0.3053,0.181184,34.132,-424.166167,-424.15673,-424.155786,-424.20139,9
122311,COCCC12CCC1N2,1.8381,83.78,-0.249,0.0825,0.3316,0.193994,34.79,-404.297532,-404.287985,-404.287041,-404.33288,9
122312,COCCC12CCC1O2,1.3059,80.17,-0.2477,0.0852,0.3329,0.180894,34.366,-424.179292,-424.169764,-424.16882,-424.214673,9
122313,OCCCC12CC1CC2,1.5625,86.71,-0.2434,0.0804,0.3238,0.205607,36.189,-388.260068,-388.250347,-388.249403,-388.295411,9
122314,OCCCC12CC1CO2,2.5443,79.78,-0.2295,0.0777,0.3072,0.181458,34.725,-424.17762,-424.168129,-424.167185,-424.212885,9
122315,OCCCC12CC1OC2,2.732,79.08,-0.2295,0.0741,0.3036,0.181474,34.662,-424.173182,-424.163695,-424.16275,-424.208475,9
122316,OCCCC12CCC1N2,1.6479,83.17,-0.2467,0.0807,0.3273,0.194249,35.335,-404.304876,-404.29527,-404.294326,-404.340322,9
122317,OCCCC12CCC1O2,2.7365,79.57,-0.2448,0.0775,0.3223,0.18122,34.872,-424.186376,-424.176817,-424.175873,-424.221761,9
122318,OCCCC12CN1CC2,1.1846,82.77,-0.2278,0.0769,0.3047,0.194052,35.282,-404.299207,-404.289624,-404.28868,-404.334549,9
122319,OCCOC12CC1CC2,1.9055,79.76,-0.2494,0.0902,0.3396,0.182005,34.3,-424.181509,-424.172361,-424.171417,-424.216365,9
122320,OCCOC12CC1OC2,1.7813,72.32,-0.2393,0.067,0.3064,0.15778,32.837,-460.092154,-460.083224,-460.082279,-460.12694,9
122321,CCCCC1=CCCC1,0.2434,96.82,-0.223,0.0358,0.2588,0.229555,37.505,-352.386665,-352.376448,-352.375504,-352.422968,9
122322,CCCCC1=CCOC1,1.9144,89.81,-0.2237,0.0246,0.2484,0.20534,35.93,-388.30352,-388.293432,-388.292488,-388.339953,9
122323,CCCCC1=NCCO1,1.0839,84.41,-0.2391,0.0339,0.273,0.194487,34.823,-404.382346,-404.372411,-404.371466,-404.418945,9
122324,CCCOC1=NCCN1,1.563,81.52,-0.2121,0.0645,0.2766,0.183929,34.058,-420.431358,-420.421846,-420.420902,-420.466766,9
122325,CCOCC1=CCCC1,1.0252,89.94,-0.2236,0.0368,0.2604,0.205411,35.849,-388.30417,-388.294192,-388.293248,-388.340169,9
122326,CCOCC1=CCOC1,2.2644,82.84,-0.2254,0.0251,0.2505,0.181144,34.285,-424.220385,-424.210519,-424.209574,-424.25665,9
122327,CCOCC1=NCCO1,0.9662,78.45,-0.2427,0.0196,0.2623,0.170571,33.093,-440.293516,-440.283877,-440.282933,-440.329766,9
122328,COCCC1=CCCC1,1.0068,89.98,-0.2273,0.031,0.2583,0.205796,35.721,-388.299563,-388.289578,-388.288634,-388.335776,9
122329,COCCC1=CCOC1,1.4861,83.05,-0.2272,0.0198,0.2471,0.181599,34.133,-424.216167,-424.206328,-424.205384,-424.252405,9
122330,COCCC1=NCCO1,1.1619,77.74,-0.2414,0.0299,0.2713,0.170715,33.068,-440.29519,-440.285495,-440.284551,-440.331489,9
122331,C1CC=C(C1)CCCO,1.3784,89.45,-0.2246,0.0346,0.2592,0.206055,36.269,-388.306575,-388.296529,-388.295584,-388.342869,9
122332,C1C=C(CO1)CCCO,2.9377,82.45,-0.2249,0.0233,0.2482,0.181861,34.679,-424.223206,-424.213309,-424.212365,-424.259533,9
122333,C1COC(=N1)CCCO,1.1233,77.5,-0.2397,0.0304,0.2701,0.171249,33.491,-440.301479,-440.291784,-440.29084,-440.33778,9
122334,C1COC(=N1)NCCO,1.8181,75.19,-0.2096,0.0656,0.2752,0.160461,32.793,-456.357824,-456.348448,-456.347503,-456.393541,9
122335,OCCOC1=NCCN1,2.0939,73.9,-0.2195,0.0551,0.2746,0.160871,32.47,-456.352664,-456.343646,-456.342702,-456.387538,9
122336,CC1C(C)C1CCCO,1.3158,89.8,-0.257,0.0787,0.3357,0.227177,40.898,-389.479392,-389.467973,-389.467028,-389.516818,9
122337,CC1C(C)C1OCCO,1.8543,82.79,-0.2427,0.0647,0.3074,0.203689,38.833,-425.40249,-425.391684,-425.39074,-425.438949,9
122338,CC1C(C)N1CCCO,2.2948,86.83,-0.2118,0.0772,0.289,0.215027,40.177,-405.514366,-405.503057,-405.502112,-405.55178,9
122339,CC1C(CCCO)N1C,2.6206,86.66,-0.2113,0.0773,0.2886,0.215252,40.059,-405.511678,-405.500425,-405.49948,-405.548825,9
122340,CC1C(O)C1CCCO,1.2186,82.74,-0.2442,0.0606,0.3048,0.203779,39.483,-425.404018,-425.392988,-425.392044,-425.440964,9
122341,CC1C(O)C1OCCO,2.509,75.33,-0.24,0.0507,0.2907,0.180124,37.596,-461.324487,-461.31396,-461.313016,-461.360665,9
122342,CCCCC1C(C)C1C,0.046,97.1,-0.2554,0.0804,0.3358,0.250585,42.172,-353.559461,-353.547831,-353.546886,-353.597032,9
122343,CCCCC1C(C)C1O,1.2777,90.06,-0.2431,0.0608,0.3039,0.227158,40.775,-389.483969,-389.472713,-389.471769,-389.521084,9
122344,CCCCC1C(C)N1C,1.3832,93.79,-0.2095,0.0777,0.2872,0.238604,41.356,-369.592076,-369.580543,-369.579599,-369.62968,9
122345,CCCCC1C(O)C1O,1.974,82.69,-0.2295,0.0518,0.2813,0.20411,38.949,-425.406241,-425.39559,-425.394646,-425.442695,9
122346,CCCCN1C(C)C1C,1.2486,94.16,-0.21,0.0789,0.289,0.238439,41.451,-369.594943,-369.583416,-369.582472,-369.632577,9
122347,CCCOC1C(C)C1C,0.881,90.42,-0.2318,0.0813,0.313,0.226586,40.53,-389.479726,-389.46839,-389.467445,-389.516905,9
122348,CCCOC1C(C)C1O,1.9097,83.27,-0.2254,0.0691,0.2945,0.203169,38.998,-425.402198,-425.391207,-425.390262,-425.43937,9
122349,CCCOC1C(O)C1O,1.6027,75.52,-0.2286,0.0605,0.2891,0.180433,36.925,-461.326509,-461.316331,-461.315387,-461.36245,9
122350,CCOCC1C(C)C1C,0.8325,90.87,-0.2454,0.0807,0.3261,0.226776,40.422,-389.477443,-389.4661,-389.465156,-389.514795,9
122351,CCOCC1C(C)C1O,1.6753,84.0,-0.2418,0.071,0.3128,0.203251,39.053,-425.401028,-425.390043,-425.389099,-425.438064,9
122352,CCOCC1C(C)N1C,2.151,87.74,-0.2135,0.0775,0.291,0.214672,39.657,-405.509491,-405.498223,-405.497279,-405.546822,9
122353,CCOCC1C(O)C1O,2.2689,76.67,-0.2335,0.051,0.2845,0.179975,37.322,-461.322928,-461.312467,-461.311523,-461.359602,9
122354,COCCC1C(C)C1C,0.9891,90.61,-0.2492,0.0801,0.3292,0.226839,40.378,-389.472684,-389.461299,-389.460355,-389.510109,9
122355,COCCC1C(C)C1O,2.978,83.18,-0.2366,0.0776,0.3142,0.204442,38.117,-425.403586,-425.393112,-425.392168,-425.439372,9
122356,COCCC1C(C)N1C,1.4772,87.32,-0.2128,0.0789,0.2917,0.214896,39.547,-405.504826,-405.49356,-405.492616,-405.542202,9
122357,COCCC1C(O)C1O,3.8239,75.54,-0.2267,0.0718,0.2985,0.181526,36.051,-461.329515,-461.319751,-461.318807,-461.364542,9
122358,COCCN1C(C)C1C,0.7874,87.57,-0.2098,0.0894,0.2993,0.215091,39.44,-405.50871,-405.497697,-405.496753,-405.545229,9
122359,OCCCC1C(O)C1O,1.0122,75.41,-0.2314,0.0505,0.2819,0.18069,37.679,-461.326171,-461.315731,-461.314787,-461.362488,9
122360,OCCOC1C(O)C1O,2.413,68.12,-0.2331,0.0477,0.2808,0.158076,34.475,-497.251396,-497.242177,-497.241233,-497.285742,9
122361,CCCCC1C2CC1C2,0.1426,94.48,-0.2853,0.0916,0.3769,0.229957,36.026,-352.312664,-352.303211,-352.302267,-352.347905,9
122362,CCCCC1C2CC1O2,2.0948,86.64,-0.2324,0.0822,0.3146,0.205227,35.082,-388.224474,-388.215091,-388.214147,-388.259797,9
122363,CCCOC1C2CC1C2,0.9069,87.72,-0.2467,0.0925,0.3392,0.205922,34.477,-388.237665,-388.228456,-388.227512,-388.272732,9
122364,CCCOC1C2CC1O2,2.0211,80.15,-0.2362,0.0781,0.3143,0.18118,33.524,-424.148163,-424.139015,-424.138071,-424.183317,9
122365,CCOCC1C2CC1C2,0.8652,88.25,-0.2483,0.0907,0.339,0.206017,34.326,-388.230335,-388.221132,-388.220188,-388.265527,9
122366,CCOCC1C2CC1O2,2.6775,80.44,-0.2353,0.0822,0.3175,0.181313,33.362,-424.141308,-424.132189,-424.131244,-424.176528,9
122367,CCOCC1C2CN1C2,1.7603,83.7,-0.2321,0.0858,0.3179,0.194686,33.523,-404.251193,-404.242298,-404.241354,-404.285927,9
122368,COCCC1C2CC1C2,0.9561,87.88,-0.2504,0.0922,0.3426,0.206188,34.243,-388.225621,-388.216395,-388.215451,-388.260807,9
122369,COCCC1C2CC1O2,1.6346,80.11,-0.2359,0.0821,0.318,0.181498,33.283,-424.137168,-424.128028,-424.127084,-424.172335,9
122370,OCCCC1C2CC1C2,1.3773,87.19,-0.2621,0.0808,0.3428,0.206543,34.758,-388.232658,-388.22342,-388.222476,-388.267734,9
122371,OCCCC1C2CC1O2,3.102,79.41,-0.2338,0.076,0.3097,0.181816,33.807,-424.144299,-424.135135,-424.134191,-424.179404,9
122372,OCCCC1C2CN1C2,2.6443,83.78,-0.2249,0.0803,0.3052,0.194979,33.938,-404.257586,-404.248461,-404.247517,-404.292612,9
122373,OCCOC1C2CC1C2,2.0486,80.06,-0.258,0.082,0.34,0.183021,32.784,-424.160161,-424.151468,-424.150524,-424.194772,9
122374,OCCOC1C2CC1O2,0.6809,72.58,-0.244,0.0669,0.3109,0.158207,31.865,-460.070183,-460.061535,-460.06059,-460.10493,9
122375,CCCCC1C2CCC12,0.1764,93.28,-0.2464,0.0868,0.3332,0.229384,37.038,-352.334795,-352.324955,-352.32401,-352.370476,9
122376,CCCCC1C2COC12,1.5663,86.3,-0.2318,0.0787,0.3105,0.205414,35.401,-388.250362,-388.240777,-388.239833,-388.286002,9
122377,CCCOC1C2CCC12,0.9424,86.44,-0.237,0.0867,0.3237,0.205417,35.409,-388.256166,-388.246566,-388.245622,-388.2917,9
122378,CCCOC1C2COC12,1.2773,79.26,-0.2263,0.0711,0.2974,0.181364,33.783,-424.168546,-424.159227,-424.158282,-424.203895,9
122379,CCOCC1C2CCC12,0.7469,87.07,-0.2463,0.0861,0.3325,0.205579,35.287,-388.252082,-388.242527,-388.241583,-388.28762,9
122380,CCOCC1C2CCN12,2.0264,83.35,-0.2273,0.079,0.3063,0.193908,34.463,-404.288013,-404.278557,-404.277613,-404.323586,9
122381,CCOCC1C2COC12,1.6745,80.04,-0.2357,0.08,0.3156,0.181438,33.727,-424.167211,-424.157882,-424.156937,-424.202622,9
122382,COCCC1C2CCC12,1.1161,86.73,-0.2481,0.0874,0.3356,0.205673,35.228,-388.247847,-388.238265,-388.23732,-388.283332,9
122383,COCCC1C2COC12,1.8399,79.71,-0.2345,0.0762,0.3108,0.181689,33.591,-424.163052,-424.153725,-424.152781,-424.198474,9
122384,COCCN1C2CCC12,1.1003,83.12,-0.2352,0.0867,0.3219,0.193956,34.346,-404.281255,-404.271868,-404.270924,-404.316768,9
122385,OCCCC1C2CCC12,1.2145,86.01,-0.2482,0.0814,0.3296,0.206045,35.735,-388.254684,-388.245078,-388.244134,-388.290148,9
122386,OCCCC1C2CCN12,2.9362,82.22,-0.2243,0.0777,0.302,0.194369,34.891,-404.292093,-404.282618,-404.281674,-404.327488,9
122387,OCCCC1C2COC12,1.8815,78.99,-0.2334,0.0769,0.3103,0.181991,34.138,-424.170278,-424.160902,-424.159958,-424.205669,9
122388,OCCCN1C2CCC12,1.9876,82.99,-0.2313,0.0799,0.3113,0.194014,34.905,-404.290761,-404.281291,-404.280347,-404.326246,9
122389,OCCOC1C2CCC12,1.9541,78.77,-0.2475,0.0704,0.318,0.182881,33.547,-424.179276,-424.170387,-424.169443,-424.213471,9
122390,OCCOC1C2COC12,3.1361,71.59,-0.2421,0.0641,0.3062,0.159039,31.668,-460.090922,-460.082459,-460.081514,-460.124661,9
122391,CCCCC1CC(=N)O1,2.8958,85.31,-0.2587,0.0311,0.2898,0.193526,35.834,-404.364253,-404.354356,-404.353412,-404.400259,9
122392,CCCCC1CC(=O)C1,3.0221,87.53,-0.2387,-0.0158,0.2229,0.203795,37.216,-388.312475,-388.302217,-388.301272,-388.349026,9
122393,CCCCC1CC(=O)N1,3.9851,84.52,-0.2455,0.0384,0.284,0.193512,36.378,-404.385337,-404.375266,-404.374321,-404.421468,9
122394,CCCCC1CC(=O)O1,4.1394,80.19,-0.2727,0.0134,0.286,0.181531,34.816,-424.269259,-424.259544,-424.2586,-424.3051,9
122395,CCCCN1CC(=O)C1,2.7576,84.88,-0.2286,-0.0222,0.2064,0.192213,36.071,-404.344473,-404.334446,-404.333502,-404.380458,9
122396,CCCOC1CC(=O)C1,3.1273,81.1,-0.2409,-0.0198,0.2211,0.179633,35.753,-424.232442,-424.222431,-424.221487,-424.268742,9
122397,CCOCC1CC(=N)O1,1.6142,78.23,-0.2529,0.0252,0.2781,0.169676,34.199,-440.279146,-440.269549,-440.268604,-440.314949,9
122398,CCOCC1CC(=O)C1,3.2831,81.21,-0.2406,-0.0179,0.2227,0.179766,35.571,-424.231077,-424.221026,-424.220082,-424.267822,9
122399,CCOCC1CC(=O)N1,4.1539,78.09,-0.2481,0.0383,0.2864,0.169569,34.677,-440.30377,-440.293934,-440.29299,-440.340013,9
122400,CCOCC1CC(=O)O1,4.1831,73.41,-0.2709,0.0105,0.2814,0.157577,33.146,-460.184852,-460.175355,-460.174411,-460.220658,9
122401,COCCC1CC(=N)O1,2.7076,78.69,-0.259,0.0284,0.2874,0.169767,34.056,-440.276349,-440.266699,-440.265755,-440.312154,9
122402,COCCC1CC(=O)C1,2.9031,80.98,-0.2414,-0.0183,0.2231,0.180035,35.431,-424.224964,-424.214948,-424.214003,-424.261328,9
122403,COCCC1CC(=O)N1,4.0026,78.0,-0.2485,0.0355,0.284,0.169667,34.619,-440.297348,-440.287495,-440.28655,-440.333404,9
122404,COCCC1CC(=O)O1,3.6984,73.6,-0.2613,0.0104,0.2717,0.157771,33.038,-460.181282,-460.171811,-460.170867,-460.21693,9
122405,COCCN1CC(=O)C1,3.5558,78.02,-0.2274,-0.0181,0.2092,0.168532,34.247,-440.25822,-440.248548,-440.247604,-440.293782,9
122406,OCCCC1CC(=N)O1,1.3089,77.8,-0.2624,0.0273,0.2897,0.170267,34.502,-440.284369,-440.274757,-440.273812,-440.320089,9
122407,C1C(CC1=O)CCCO,3.5752,80.23,-0.2397,-0.0169,0.2228,0.180355,35.951,-424.232354,-424.222297,-424.221353,-424.268794,9
122408,OCCCC1CC(=O)N1,4.2759,77.25,-0.2466,0.0373,0.2838,0.170087,35.096,-440.305247,-440.29539,-440.294446,-440.341224,9
122409,OCCCC1CC(=O)O1,4.8009,72.91,-0.2711,0.0121,0.2832,0.158071,33.55,-460.188701,-460.179188,-460.178244,-460.224406,9
122410,C1C(=O)CN1CCCO,3.5661,77.59,-0.2305,-0.0232,0.2073,0.168698,34.829,-440.2639,-440.254049,-440.253105,-440.299868,9
122411,C1C(CC1=O)OCCO,2.6345,73.47,-0.2474,-0.0262,0.2212,0.156777,34.025,-460.154599,-460.145141,-460.144196,-460.19041,9
122412,CC1CC(C1)OCCO,2.3255,83.41,-0.254,0.0788,0.3328,0.204583,37.209,-425.408519,-425.398322,-425.397378,-425.444885,9
122413,CC1CC(CCCO)C1,1.2408,90.54,-0.2611,0.0814,0.3425,0.228066,39.251,-389.485577,-389.474838,-389.473893,-389.522268,9
122414,CC1CC(CCCO)O1,2.5201,83.37,-0.2408,0.0816,0.3224,0.20419,37.62,-425.41401,-425.403495,-425.402551,-425.450868,9
122415,CCCCC1CC(C)C1,0.1107,97.83,-0.277,0.0886,0.3656,0.251471,40.523,-353.565529,-353.554581,-353.553637,-353.602365,9
122416,CCCCC1CC(C)O1,1.4784,90.63,-0.2394,0.092,0.3314,0.227689,38.865,-389.494219,-389.483518,-389.482574,-389.531127,9
122417,CCCCC1CC(O)C1,1.3718,90.52,-0.2519,0.0787,0.3306,0.227983,39.328,-389.489971,-389.479286,-389.478342,-389.526571,9
122418,CCCOC1CC(C)C1,0.9171,91.31,-0.2415,0.0881,0.3296,0.227457,38.996,-389.487061,-389.476347,-389.47540300000003,-389.523829,9
122419,CCCOC1CC(O)C1,2.4084,83.29,-0.2477,0.0795,0.3271,0.204483,37.249,-425.409882,-425.399793,-425.398849,-425.445771,9
122420,CCCOC1CN(C1)C,1.3979,88.68,-0.2065,0.0892,0.2958,0.215553,37.937,-405.517259,-405.506633,-405.505689,-405.553951,9
122421,CCOCC1CC(C)C1,0.7516,91.51,-0.2478,0.0908,0.3385,0.227543,38.838,-389.483952,-389.473235,-389.47229,-389.520788,9
122422,CCOCC1CC(C)O1,1.2766,83.79,-0.2432,0.0819,0.3251,0.203669,37.222,-425.410419,-425.399911,-425.398967,-425.447452,9
122423,CCOCC1CC(O)C1,1.5849,84.27,-0.2489,0.0776,0.3266,0.204049,37.636,-425.408393,-425.397948,-425.397004,-425.444969,9
122424,CN1CC(C1)OCCO,1.7872,80.86,-0.2178,0.0755,0.2933,0.193012,36.092,-441.441959,-441.431937,-441.430992,-441.478035,9
122425,COCCC1CC(C)C1,1.0858,91.26,-0.2492,0.0867,0.336,0.227735,38.728,-389.478354,-389.467651,-389.466706,-389.515038,9
122426,COCCC1CC(C)O1,1.0918,84.0,-0.2434,0.0903,0.3337,0.203895,37.099,-425.406824,-425.396351,-425.395407,-425.443656,9
122427,COCCC1CC(O)C1,1.6406,83.95,-0.2502,0.0764,0.3265,0.204213,37.544,-425.402712,-425.392258,-425.391314,-425.439206,9
122428,COCCN1CC(C1)O,2.2767,80.6,-0.217,0.0832,0.3003,0.192769,36.211,-441.438183,-441.428093,-441.427149,-441.474236,9
122429,OCCCC1CC(O)C1,1.9192,83.24,-0.2531,0.0773,0.3304,0.20457,38.058,-425.409977,-425.3995,-425.398556,-425.446431,9
122430,C1C(CN1CCCO)O,2.6446,80.24,-0.2201,0.0773,0.2974,0.193143,36.721,-441.444265,-441.434079,-441.433135,-441.480363,9
122431,OCCOC1CC(O)C1,1.3132,75.94,-0.2579,0.0741,0.332,0.181187,36.019,-461.333958,-461.324112,-461.323167,-461.369944,9
122432,CC1(C)CC1CCCO,1.3936,90.74,-0.2564,0.081,0.3373,0.226639,41.245,-389.484279,-389.472943,-389.471999,-389.521306,9
122433,CC1(C)CC1OCCO,1.9582,83.18,-0.2422,0.0767,0.3189,0.203297,39.151,-425.406275,-425.395664,-425.39472,-425.442199,9
122434,CC1(CN1CCCO)C,2.2094,87.68,-0.2203,0.0804,0.3006,0.214568,40.466,-405.520526,-405.509284,-405.50834,-405.557551,9
122435,CC1(C)OC1CCCO,2.7979,83.71,-0.2551,0.079,0.3342,0.20239,39.814,-425.41559,-425.404412,-425.403468,-425.452718,9
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122529,CCOCC1CC1CO,2.1223,84.71,-0.2485,0.0766,0.325,0.203612,38.49,-425.396884,-425.385921,-425.384977,-425.434272,9
122530,CCOCC1CC1OC,0.9002,84.85,-0.2418,0.0912,0.333,0.203091,38.091,-425.391832,-425.380956,-425.380011,-425.429095,9
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122535,CCOCC1OC1CO,2.3062,77.29,-0.2579,0.0757,0.3337,0.179741,36.692,-461.324341,-461.31374,-461.312796,-461.361623,9
122536,COC1CC1CCCO,1.0214,83.85,-0.2428,0.0819,0.3247,0.203547,38.534,-425.394352,-425.383433,-425.382489,-425.431546,9
122537,COC1CC1OCCO,2.914,76.84,-0.2394,0.0729,0.3122,0.180271,36.261,-461.313985,-461.303856,-461.302912,-461.350086,9
122538,COCCC1CC1CO,0.7444,84.26,-0.251,0.078,0.329,0.203713,38.425,-425.392688,-425.381682,-425.380738,-425.430239,9
122539,COCCC1CC1OC,1.8367,84.62,-0.2435,0.0893,0.3328,0.203216,38.002,-425.387148,-425.376268,-425.375324,-425.424335,9
122540,COCCC1NC1CO,2.8103,80.49,-0.2486,0.0693,0.3179,0.193095,37.151,-441.438912,-441.428285,-441.427341,-441.476184,9
122541,COCCC1OC1CO,1.9697,76.91,-0.2576,0.0766,0.3342,0.180077,36.56,-461.321309,-461.310705,-461.309761,-461.35866,9
122542,COCCN1CC1CO,1.3311,80.92,-0.2202,0.0654,0.2857,0.192065,37.408,-441.426531,-441.415784,-441.414839,-441.46349,9
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122546,OCCCN1CC1CO,1.8189,79.94,-0.2206,0.0688,0.2894,0.192767,37.713,-441.434507,-441.423918,-441.422973,-441.471136,9
122547,OCCOC1CC1CO,1.3108,76.48,-0.2527,0.0697,0.3224,0.180483,36.94,-461.321171,-461.310728,-461.309784,-461.358213,9
122548,CCCCC1CC2CC12,0.2471,93.27,-0.2485,0.0887,0.3372,0.22928,37.127,-352.335878,-352.326051,-352.325106,-352.371333,9
122549,CCCCC1CC2OC12,1.7421,86.04,-0.2488,0.0879,0.3367,0.204928,35.645,-388.259477,-388.249851,-388.248907,-388.294932,9
122550,CCCCC1OC2CC12,1.5226,86.38,-0.2318,0.0891,0.3209,0.205158,35.638,-388.254976,-388.245442,-388.244498,-388.290151,9
122551,CCCOC1CC2CC12,0.9152,86.89,-0.2411,0.0875,0.3286,0.205287,35.522,-388.258873,-388.24929,-388.248346,-388.29424,9
122552,CCCOC1CC2NC12,1.9286,83.8,-0.2268,0.0807,0.3075,0.193668,34.819,-404.293702,-404.284212,-404.283268,-404.329106,9
122553,CCCOC1CC2OC12,2.5241,79.83,-0.2468,0.0803,0.3271,0.180818,34.08,-424.177394,-424.167987,-424.167043,-424.212801,9
122554,CCCOC1CN2CC12,1.7379,83.1,-0.2321,0.0754,0.3075,0.193715,34.582,-404.29484,-404.28539,-404.284446,-404.330157,9
122555,CCOCC1CC2CC12,0.7304,86.98,-0.2475,0.0913,0.3388,0.205324,35.458,-388.254348,-388.24475,-388.243806,-388.289764,9
122556,CCOCC1CC2CN12,1.9959,82.46,-0.2349,0.082,0.3169,0.193965,34.542,-404.287663,-404.278392,-404.277448,-404.322725,9
122557,CCOCC1CC2NC12,1.4402,83.69,-0.2262,0.0834,0.3096,0.193882,34.71,-404.293543,-404.284069,-404.283125,-404.328889,9
122558,CCOCC1CC2OC12,1.1194,79.69,-0.2482,0.0896,0.3378,0.181049,33.961,-424.177682,-424.168302,-424.167358,-424.212985,9
122559,CCOCC1OC2CC12,1.2803,79.64,-0.235,0.073,0.308,0.181091,33.998,-424.17101,-424.161666,-424.160722,-424.206345,9
122560,COCCC1CC2CC12,1.135,86.76,-0.2495,0.0874,0.3369,0.205518,35.332,-388.248696,-388.239105,-388.23816,-388.284048,9
122561,COCCC1CC2OC12,2.6306,79.56,-0.2514,0.0857,0.3371,0.181166,33.85,-424.171954,-424.162576,-424.161631,-424.207215,9
122562,COCCC1OC2CC12,1.1533,79.77,-0.2353,0.0851,0.3204,0.18136,33.87,-424.16756,-424.15825,-424.157306,-424.202641,9
122563,OCCCC1CC2CC12,1.2193,86.0,-0.2502,0.0813,0.3316,0.205914,35.839,-388.255916,-388.246316,-388.245372,-388.291157,9
122564,OCCCC1CC2CN12,2.719,82.36,-0.2278,0.0804,0.3082,0.194208,35.004,-404.294282,-404.284798,-404.283854,-404.329539,9
122565,OCCCC1CC2OC12,1.0036,78.76,-0.2505,0.0796,0.33,0.181541,34.369,-424.17955,-424.170135,-424.169191,-424.214825,9
122566,OCCCC1OC2CC12,2.5327,79.1,-0.2331,0.0802,0.3133,0.181683,34.388,-424.174718,-424.165375,-424.164431,-424.209781,9
122567,OCCOC1CC2CC12,2.3624,79.23,-0.2523,0.0771,0.3295,0.182425,33.791,-424.181783,-424.172724,-424.17178,-424.216733,9
122568,OCCOC1CC2NC12,2.9508,75.61,-0.2321,0.0725,0.3046,0.171821,32.179,-440.21874,-440.210355,-440.209411,-440.252062,9
122569,OCCOC1CC2OC12,2.9678,71.56,-0.2462,0.0751,0.3213,0.15883,31.7,-460.100529,-460.092112,-460.091168,-460.13422,9
122570,OCCOC1CN2CC12,1.4893,75.51,-0.2407,0.0651,0.3057,0.170832,32.865,-440.217296,-440.208373,-440.207429,-440.252132,9
122571,CCCCC1CC=CC1,0.1701,94.66,-0.2333,0.0316,0.2648,0.229677,37.23,-352.381101,-352.371118,-352.370174,-352.416806,9
122572,CCCCC1CN=CO1,1.8899,83.08,-0.245,0.0264,0.2714,0.194723,34.484,-404.376354,-404.3667,-404.365756,-404.412331,9
122573,CCCOC1CC=CC1,0.9121,88.2,-0.2362,0.0318,0.268,0.205369,35.755,-388.301713,-388.291914,-388.29097,-388.337686,9
122574,CCCOC1CN=CO1,2.3472,76.65,-0.2562,0.0232,0.2794,0.17092,32.823,-440.303288,-440.294005,-440.293061,-440.338767,9
122575,CCOCC1CC=CC1,0.8032,88.04,-0.2325,0.0321,0.2646,0.205815,35.48,-388.300717,-388.291004,-388.29006,-388.336378,9
122576,CCOCC1CN=CO1,2.2905,75.89,-0.2473,0.0246,0.2719,0.171066,32.743,-440.290691,-440.281391,-440.280447,-440.32645,9
122577,COCCC1CC=CC1,0.953,88.15,-0.2359,0.029,0.2649,0.205855,35.471,-388.294006,-388.284245,-388.283301,-388.329623,9
122578,COCCC1CN=CO1,2.0486,76.58,-0.2485,0.0235,0.272,0.170961,32.706,-440.288685,-440.279271,-440.278327,-440.324491,9
122579,OCCCC1CC=CC1,1.3804,87.39,-0.2341,0.0308,0.2648,0.206206,35.984,-388.301202,-388.291404,-388.290459,-388.336843,9
122580,OCCCC1CN=CO1,2.3176,75.82,-0.2465,0.0253,0.2718,0.171297,33.205,-440.29602,-440.286584,-440.28564,-440.331811,9
122581,OCCOC1CC=CC1,2.212,80.41,-0.2433,0.025,0.2683,0.182636,33.921,-424.224882,-424.215678,-424.214733,-424.260382,9
122582,OCCOC1CN=CO1,1.4852,69.11,-0.2642,0.0159,0.2801,0.148006,31.107,-476.225395,-476.216661,-476.215717,-476.260237,9
122583,CCCCC1CCC1=O,2.5424,87.37,-0.2363,-0.0169,0.2193,0.204196,37.068,-388.313108,-388.302816,-388.301872,-388.349582,9
122584,CCCCC1CNC1=O,3.4107,83.92,-0.244,0.0364,0.2804,0.193888,36.169,-404.383001,-404.372873,-404.371929,-404.419129,9
122585,CCCCC1COC1=N,2.3594,84.1,-0.2615,0.0281,0.2895,0.193949,35.628,-404.358887,-404.348985,-404.348041,-404.39477,9
122586,CCCCC1COC1=O,3.882,79.18,-0.2701,0.0104,0.2804,0.182006,34.578,-424.263672,-424.253934,-424.252989,-424.29948,9
122587,CCCCC1NCC1=O,2.501,84.49,-0.2413,-0.023,0.2183,0.192944,36.258,-404.350779,-404.340659,-404.339714,-404.387026,9
122588,CCCCC1OCC1=O,1.186,80.93,-0.2549,-0.0306,0.2243,0.180309,35.314,-424.231124,-424.221139,-424.220194,-424.267297,9
122589,CCCCN1CCC1=O,3.648,85.55,-0.2381,0.0403,0.2783,0.193881,35.717,-404.382529,-404.37242,-404.371476,-404.419097,9
122590,CCCNC1COC1=N,2.6948,81.22,-0.2308,0.0243,0.255,0.182616,34.922,-420.394178,-420.384425,-420.383481,-420.429882,9
122591,CCCNC1COC1=O,4.3163,76.28,-0.2369,0.0069,0.2438,0.170616,33.905,-440.298447,-440.288835,-440.287891,-440.334128,9
122592,CCCOC1CCC1=O,2.0743,80.96,-0.2252,-0.0243,0.2008,0.18018,35.559,-424.229279,-424.219236,-424.218292,-424.265545,9
122593,CCCOC1CNC1=O,2.6329,77.51,-0.2313,0.0251,0.2563,0.169807,34.655,-440.298404,-440.2885,-440.287556,-440.3345,9
122594,CCCOC1COC1=N,1.6763,77.72,-0.2536,0.0162,0.2698,0.169778,34.161,-440.274412,-440.264708,-440.263763,-440.310318,9
122595,CCCOC1COC1=O,3.4117,72.85,-0.2531,-0.0016,0.2515,0.157758,33.154,-460.177834,-460.168267,-460.167323,-460.213748,9
122596,CCOCC1CCC1=O,2.1277,81.22,-0.2414,-0.0196,0.2218,0.180161,35.399,-424.23023,-424.220137,-424.219193,-424.266856,9
122597,CCOCC1CNC1=O,2.9642,77.49,-0.2448,0.0343,0.2791,0.16996,34.509,-440.298396,-440.28847,-440.287526,-440.334968,9
122598,CCOCC1COC1=N,2.1637,77.93,-0.2574,0.0256,0.283,0.170065,33.951,-440.274345,-440.264663,-440.263719,-440.310596,9
122599,CCOCC1COC1=O,3.8976,73.18,-0.269,0.0084,0.2774,0.157899,32.95,-460.180948,-460.171392,-460.170448,-460.216921,9
122600,CCOCC1NCC1=O,1.8552,78.13,-0.2422,-0.0267,0.2155,0.168922,34.59,-440.267448,-440.257566,-440.256622,-440.303727,9
122601,CCOCC1OCC1=O,1.1078,74.58,-0.2602,-0.0359,0.2243,0.156143,33.692,-460.145951,-460.136182,-460.135238,-460.182129,9
122602,COCCC1CCC1=O,2.1593,80.75,-0.24,-0.0204,0.2196,0.180448,35.288,-424.225832,-424.21578,-424.214836,-424.262145,9
122603,COCCC1CNC1=O,2.8008,77.3,-0.2463,0.0334,0.2797,0.170114,34.402,-440.295729,-440.285833,-440.284889,-440.331734,9
122604,COCCC1COC1=N,1.7437,77.52,-0.2515,0.025,0.2765,0.170146,33.874,-440.271507,-440.261825,-440.26088,-440.307306,9
122605,COCCC1COC1=O,3.2935,72.61,-0.2583,0.0071,0.2654,0.158196,32.822,-460.175979,-460.166464,-460.16552,-460.211684,9
122606,COCCC1NCC1=O,3.4659,77.92,-0.245,-0.0259,0.2191,0.169082,34.503,-440.262908,-440.252997,-440.252053,-440.29915,9
122607,COCCC1OCC1=O,1.8682,74.3,-0.2579,-0.0335,0.2244,0.156465,33.561,-460.143248,-460.133473,-460.132529,-460.179388,9
122608,COCCN1CCC1=O,3.5594,78.51,-0.2378,0.0399,0.2777,0.170237,33.825,-440.296481,-440.286758,-440.285814,-440.332548,9
122609,OCCCC1CCC1=O,3.2904,80.09,-0.2373,-0.0176,0.2197,0.180792,35.788,-424.232596,-424.222527,-424.221583,-424.268844,9
122610,OCCCC1CNC1=O,3.8047,76.39,-0.2487,0.0316,0.2804,0.170695,34.796,-440.303544,-440.293727,-440.292783,-440.339328,9
122611,OCCCC1COC1=N,2.2655,76.63,-0.2621,0.0233,0.2854,0.170737,34.264,-440.279339,-440.26974,-440.268795,-440.314903,9
122612,OCCCC1COC1=O,4.6667,71.97,-0.2687,0.0092,0.2779,0.158532,33.318,-460.182959,-460.173422,-460.172478,-460.218632,9
122613,OCCCC1NCC1=O,1.4183,77.12,-0.2426,-0.0245,0.2182,0.169539,34.979,-440.270696,-440.260791,-440.259846,-440.306791,9
122614,OCCCC1OCC1=O,1.3364,73.54,-0.257,-0.0323,0.2246,0.156848,34.053,-460.150692,-460.140902,-460.139957,-460.186764,9
122615,C1CN(C1=O)CCCO,3.4732,78.28,-0.2402,0.0389,0.2792,0.1704,34.459,-440.301824,-440.29191,-440.290966,-440.338275,9
122616,OCCNC1COC1=N,2.4664,74.07,-0.2284,0.0268,0.2552,0.159436,33.452,-456.316979,-456.307588,-456.306644,-456.352281,9
122617,OCCNC1COC1=O,4.1398,69.09,-0.2346,0.0094,0.244,0.147452,32.421,-476.221259,-476.212022,-476.211077,-476.256506,9
122618,OCCOC1CCC1=O,2.5606,73.4,-0.2347,-0.0316,0.2031,0.157306,33.822,-460.151752,-460.142258,-460.141314,-460.187429,9
122619,OCCOC1CNC1=O,3.2204,69.98,-0.2411,0.017,0.2581,0.146904,32.933,-476.220663,-476.211301,-476.210357,-476.256177,9
122620,OCCOC1COC1=N,1.7039,70.28,-0.2635,0.0083,0.2717,0.146854,32.457,-476.196515,-476.187345,-476.186401,-476.231837,9
122621,OCCOC1COC1=O,2.3706,65.4,-0.2631,-0.0095,0.2536,0.134791,31.476,-496.099519,-496.09047,-496.089526,-496.134895,9
122622,CC1CCC1CCCO,1.3388,89.61,-0.2611,0.0803,0.3415,0.228252,39.18,-389.481944,-389.471234,-389.47029,-389.518458,9
122623,CC1CCC1OCCO,2.1704,82.83,-0.2539,0.0747,0.3286,0.20489,37.124,-425.407844,-425.397701,-425.396757,-425.443847,9
122624,CC1COC1CCCO,2.7359,82.72,-0.2407,0.0799,0.3206,0.204378,37.486,-425.406383,-425.395749,-425.394805,-425.443624,9
122625,CC1OCC1CCCO,2.2784,82.38,-0.2401,0.0764,0.3165,0.204387,37.485,-425.406064,-425.395487,-425.394543,-425.442966,9
122626,CC1OCC1OCCO,1.2617,75.71,-0.251,0.068,0.319,0.180776,35.509,-461.329498,-461.319447,-461.318503,-461.366079,9
122627,CCCCC1CCC1C,0.112,96.92,-0.2758,0.0843,0.3601,0.251648,40.453,-353.561903,-353.550973,-353.550028,-353.598628,9
122628,CCCCC1CCC1O,1.454,89.42,-0.2518,0.0751,0.327,0.228398,39.132,-389.488649,-389.478079,-389.477135,-389.524929,9
122629,CCCCC1COC1C,1.8309,89.65,-0.2389,0.0833,0.3222,0.227826,38.751,-389.48612,-389.475339,-389.474395,-389.523154,9
122630,CCCCC1OCC1C,1.6944,90.04,-0.2391,0.0858,0.3249,0.227823,38.747,-389.486646,-389.475806,-389.474862,-389.52408,9
122631,CCCCC1OCC1O,2.3085,83.13,-0.2433,0.0627,0.306,0.204109,37.635,-425.410422,-425.39982,-425.398876,-425.447312,9
122632,CCCOC1CCC1C,0.8481,90.37,-0.241,0.085,0.3261,0.227592,38.933,-389.484925,-389.474172,-389.473228,-389.521744,9
122633,CCCOC1CCC1O,2.4933,83.06,-0.2456,0.0793,0.3249,0.204451,37.417,-425.412086,-425.401808,-425.400864,-425.448369,9
122634,CCCOC1COC1C,2.2039,83.24,-0.2437,0.0789,0.3226,0.203616,37.266,-425.407052,-425.396446,-425.395502,-425.444159,9
122635,CCOCC1CCC1C,0.8609,90.57,-0.248,0.0833,0.3313,0.227855,38.752,-389.480408,-389.469768,-389.468824,-389.516788,9
122636,CCOCC1CCC1O,1.4872,83.05,-0.2528,0.0675,0.3203,0.204381,37.51,-425.406516,-425.396145,-425.3952,-425.44277,9
122637,CCOCC1COC1C,1.9911,83.39,-0.2406,0.0854,0.326,0.203805,37.121,-425.404349,-425.393794,-425.39285,-425.44127,9
122638,CCOCC1OCC1C,1.4568,82.81,-0.2432,0.0722,0.3154,0.20402,37.042,-425.403415,-425.392883,-425.391939,-425.440601,9
122639,CCOCC1OCC1O,2.7,76.68,-0.2431,0.0578,0.301,0.179983,36.012,-461.325895,-461.315474,-461.31453,-461.362982,9
122640,COCCC1CCC1C,0.9748,90.41,-0.2493,0.0827,0.332,0.227913,38.651,-389.47484,-389.464162,-389.463218,-389.511399,9
122641,COCCC1CCC1O,1.8509,83.37,-0.2469,0.0738,0.3207,0.204273,37.535,-425.400362,-425.389893,-425.388949,-425.436659,9
122642,COCCC1COC1C,2.0288,83.18,-0.2416,0.0824,0.324,0.204051,36.957,-425.39872,-425.388176,-425.387232,-425.435674,9
122643,COCCC1OCC1C,1.2322,83.44,-0.2433,0.0843,0.3276,0.204097,36.96,-425.399314,-425.38872,-425.387776,-425.436548,9
122644,COCCC1OCC1O,2.2052,76.53,-0.2455,0.0606,0.3061,0.180326,35.87,-461.322863,-461.312489,-461.311544,-461.359597,9
122645,OCCCC1CCC1O,1.6082,82.52,-0.2535,0.073,0.3264,0.204666,38.051,-425.4078,-425.397301,-425.396357,-425.444106,9
122646,OCCCC1OCC1O,2.9967,75.81,-0.245,0.0611,0.3061,0.180661,36.377,-461.330296,-461.319888,-461.318944,-461.367076,9
122647,OCCOC1CCC1O,2.0553,75.37,-0.2546,0.0629,0.3175,0.181512,35.781,-461.333864,-461.324104,-461.32316,-461.369605,9
122648,CCCCC1CCC=C1,0.1543,95.89,-0.2335,0.0293,0.2628,0.229642,37.308,-352.381104,-352.371046,-352.370102,-352.41701,9
122649,CCCCC1COC=N1,1.3988,83.61,-0.2464,0.0232,0.2696,0.194813,34.472,-404.373858,-404.364182,-404.363238,-404.409842,9
122650,CCCCC1OCC=C1,1.4092,88.96,-0.2293,0.0187,0.248,0.205311,35.822,-388.303473,-388.293598,-388.292654,-388.339395,9
122651,CCCOC1CCC=C1,0.8331,89.44,-0.241,0.0225,0.2635,0.205521,35.792,-388.301421,-388.29152,-388.290576,-388.337634,9
122652,CCCOC1OCC=C1,0.7851,81.85,-0.251,0.0107,0.2617,0.181731,34.077,-424.230441,-424.220921,-424.219977,-424.26607,9
122653,CCOCC1CCC=C1,0.8994,89.41,-0.234,0.03,0.264,0.205702,35.615,-388.300902,-388.291083,-388.290139,-388.336713,9
122654,CCOCC1COC=N1,1.4588,76.38,-0.2475,0.022,0.2695,0.17116,32.731,-440.290305,-440.28097,-440.280026,-440.32618,9
122655,CCOCC1OCC=C1,2.1905,81.22,-0.2251,0.0107,0.2357,0.181622,34.155,-424.217189,-424.207681,-424.206736,-424.252832,9
122656,COCCC1CCC=C1,0.9758,89.27,-0.2368,0.0263,0.2631,0.205804,35.546,-388.293859,-388.28402,-388.283076,-388.329681,9
122657,COCCC1COC=N1,0.9146,77.02,-0.2493,0.0201,0.2694,0.171108,32.674,-440.286543,-440.277112,-440.276168,-440.322355,9
122658,COCCC1OCC=C1,1.1047,82.27,-0.2333,0.0162,0.2496,0.181549,34.049,-424.216204,-424.206562,-424.205618,-424.251999,9
122659,OCCCC1CCC=C1,1.364,88.53,-0.2345,0.0284,0.263,0.2062,36.048,-388.3012,-388.291334,-388.29039,-388.337021,9
122660,OCCCC1COC=N1,2.4535,76.32,-0.2478,0.0221,0.2699,0.171393,33.194,-440.293482,-440.284023,-440.283079,-440.329278,9
122661,OCCCC1OCC=C1,2.4469,81.64,-0.2309,0.0172,0.2481,0.181879,34.556,-424.22324,-424.213572,-424.212628,-424.259019,9
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122669,CCCOC1CCCC1,0.836,89.92,-0.2424,0.0839,0.3263,0.229462,37.261,-389.509373,-389.499111,-389.498167,-389.546414,9
122670,CCCOC1CCCO1,0.5839,82.86,-0.2571,0.0896,0.3467,0.206079,35.45,-425.442284,-425.432382,-425.431438,-425.478665,9
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122835,CCCOCC(=O)OC,2.3737,77.84,-0.2604,0.0174,0.2778,0.179079,37.308,-461.386744,-461.375503,-461.374559,-461.425192,9
122836,CCOCCC(=N)OC,1.8161,82.07,-0.2451,0.032,0.2771,0.191698,38.074,-441.485665,-441.474552,-441.473608,-441.523406,9
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122840,CCOCCC(=O)OC,0.7116,77.68,-0.2531,0.0157,0.2688,0.179266,37.294,-461.393651,-461.38244,-461.381496,-461.432037,9
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122843,CNC(=O)COCCO,4.4644,75.17,-0.2327,0.0086,0.2413,0.17004,35.867,-477.437534,-477.42721,-477.426266,-477.474279,9
122844,CNC(=O)NCCCO,2.602,78.4,-0.2376,0.0669,0.3044,0.181125,38.749,-457.574961,-457.563432,-457.562488,-457.613937,9
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122848,COC(=N)CCCCO,1.375,80.97,-0.2588,0.0369,0.2956,0.192491,38.407,-441.490042,-441.478908,-441.477964,-441.527609,9
122849,COC(=N)CNCCO,2.6405,78.06,-0.2497,0.0288,0.2785,0.182213,36.855,-457.532135,-457.521606,-457.520662,-457.56892,9
122850,COC(=N)COCCO,2.3559,73.57,-0.2606,0.0303,0.2909,0.169633,36.08,-477.409593,-477.399293,-477.398349,-477.445909,9
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122857,COCCCC(=O)CO,4.7057,77.65,-0.2449,-0.0093,0.2356,0.178279,38.083,-461.357764,-461.346332,-461.345388,-461.396611,9
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122865,C(CO)COC(=O)CN,2.2079,73.24,-0.2454,0.0162,0.2616,0.168973,37.266,-477.441818,-477.430605,-477.42966,-477.480756,9
122866,C(CCO)CC(=O)CO,2.4888,76.71,-0.2432,-0.0081,0.235,0.178665,38.608,-461.365622,-461.354146,-461.353201,-461.404538,9
122867,C(CNC(=O)CO)CO,3.5645,74.28,-0.2432,0.0284,0.2717,0.168409,37.945,-477.432112,-477.42073,-477.419786,-477.471473,9
122868,OCCCOC(=N)CO,1.1058,74.14,-0.2584,0.0383,0.2967,0.168483,37.383,-477.414398,-477.403262,-477.402318,-477.452513,9
122869,C(CO)COC(=O)CO,2.0474,69.99,-0.2686,0.0184,0.287,0.155947,36.56,-497.312984,-497.301939,-497.300995,-497.351259,9
122870,C(COCC(=O)CO)O,4.6142,70.44,-0.2402,-0.0318,0.2085,0.156015,35.806,-497.281946,-497.271577,-497.270632,-497.318912,9
122871,CC(C)(C)CCCCO,1.3508,93.2,-0.2614,0.0745,0.3359,0.249066,44.386,-390.702898,-390.69073,-390.689786,-390.7407,9
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122883,CC(C)(C)CCCOC,0.9526,94.04,-0.2496,0.0745,0.3241,0.248728,43.852,-390.695929,-390.683799,-390.682855,-390.733763,9
122884,CC(C)(CCCOC)O,2.2623,87.02,-0.2496,0.0636,0.3133,0.225031,42.761,-426.625833,-426.613911,-426.612967,-426.663482,9
122885,CC(C)(C)OCCOC,0.9224,87.19,-0.2414,0.0819,0.3233,0.224453,42.45,-426.617265,-426.605381,-426.604437,-426.655348,9
122886,CC(CCCCO)C#C,1.8661,89.27,-0.2575,0.0578,0.3153,0.202775,40.782,-388.259217,-388.247736,-388.246792,-388.296835,9
122887,CC(CCCCO)C#N,5.1422,83.98,-0.2712,0.0384,0.3097,0.192591,38.674,-404.368329,-404.357195,-404.356251,-404.405851,9
122888,CC(COCCO)C#C,1.5397,82.43,-0.2645,0.0487,0.3131,0.179334,38.68,-424.181564,-424.170629,-424.169684,-424.218755,9
122889,CC(COCCO)C#N,2.3782,77.21,-0.2743,0.0291,0.3033,0.169025,36.679,-440.289309,-440.278692,-440.277748,-440.326397,9
122890,CC(NCCCO)C#N,5.4831,80.98,-0.2418,0.0299,0.2717,0.180856,38.219,-420.40304,-420.391938,-420.390994,-420.440765,9
122891,CC(OCCCO)C#C,2.6148,82.81,-0.2527,0.04,0.2927,0.178234,39.324,-424.173809,-424.162441,-424.161497,-424.212049,9
122892,CC(OCCCO)C#N,3.13,77.2,-0.2713,0.019,0.2903,0.168157,37.251,-440.284819,-440.273864,-440.27292,-440.322396,9
122893,CCCCCC(C)C#C,0.7963,96.66,-0.2562,0.0589,0.3152,0.226223,42.047,-352.339319,-352.327642,-352.326697,-352.377037,9
122894,CCCCCC(C)C#N,4.2356,91.35,-0.3083,0.0396,0.3479,0.216046,39.938,-368.448638,-368.437306,-368.436361,-368.486284,9
122895,CCCCCC(N)C#N,4.9308,87.79,-0.2613,0.0251,0.2864,0.205119,39.5,-384.488766,-384.477593,-384.476649,-384.526088,9
122896,CCCCCC(O)C#C,1.267,89.55,-0.2635,0.0339,0.2974,0.202546,40.81,-388.262854,-388.25141,-388.250466,-388.300388,9
122897,CCCCCC(O)C#N,3.576,84.37,-0.2993,0.013,0.3123,0.192312,38.715,-404.369516,-404.358463,-404.357519,-404.406848,9
122898,CCCCNC(C)C#N,4.5184,88.35,-0.2399,0.0311,0.271,0.204385,39.461,-384.483789,-384.472518,-384.471573,-384.521518,9
122899,CCCCOC(C)C#C,1.3105,90.16,-0.2513,0.0415,0.2928,0.201707,40.584,-388.25486,-388.243292,-388.242348,-388.293451,9
122900,CCCCOC(C)C#N,4.6735,84.95,-0.2758,0.0208,0.2965,0.191506,38.54,-404.361824,-404.350643,-404.349699,-404.399745,9
122901,CCCOCC(C)C#C,1.0206,90.02,-0.2557,0.0573,0.313,0.202187,40.403,-388.259402,-388.247929,-388.246985,-388.297074,9
122902,CCCOCC(C)C#N,4.068,84.79,-0.2704,0.0372,0.3076,0.191971,38.331,-404.367848,-404.356727,-404.355783,-404.405351,9
122903,CCCOCC(N)C#N,4.8551,81.2,-0.2609,0.0241,0.2851,0.181136,37.799,-420.408349,-420.39739,-420.396446,-420.445685,9
122904,CCCOCC(O)C#C,1.8135,81.88,-0.2572,0.0306,0.2878,0.178455,39.22,-424.178388,-424.167096,-424.166152,-424.216167,9
122905,CCCOCC(O)C#N,3.8657,77.02,-0.2732,0.0097,0.2829,0.168189,37.153,-440.284735,-440.273829,-440.272885,-440.322329,9
122906,CCOCCC(C)C#C,1.4134,90.21,-0.2525,0.0561,0.3086,0.202153,40.414,-388.256812,-388.245327,-388.244383,-388.294629,9
122907,CCOCCC(C)C#N,4.7733,84.94,-0.2634,0.0365,0.2999,0.191932,38.322,-404.365619,-404.354473,-404.353529,-404.403375,9
122908,CCOCCC(N)C#N,3.5697,81.62,-0.2567,0.0263,0.283,0.181183,37.815,-420.409437,-420.398446,-420.397502,-420.446933,9
122909,CCOCCC(O)C#C,0.5198,83.0,-0.2511,0.0308,0.2819,0.178522,39.174,-424.180454,-424.169221,-424.168276,-424.217974,9
122910,CCOCCC(O)C#N,3.8307,77.88,-0.2634,0.0096,0.2731,0.168261,37.081,-440.286547,-440.275705,-440.27476,-440.323877,9
122911,COCCCC(C)C#C,0.8667,89.98,-0.2532,0.0568,0.31,0.202369,40.285,-388.252206,-388.24072,-388.239776,-388.290003,9
122912,COCCCC(C)C#N,3.692,84.68,-0.2612,0.0374,0.2986,0.192207,38.176,-404.361227,-404.350099,-404.349155,-404.398864,9
122913,COCCCC(N)C#N,4.5822,81.16,-0.2627,0.0233,0.286,0.18124,37.761,-420.40142,-420.390439,-420.389495,-420.438785,9
122914,COCCCC(O)C#C,2.2696,82.89,-0.2525,0.0319,0.2844,0.178714,39.027,-424.175411,-424.164183,-424.163239,-424.212939,9
122915,COCCCC(O)C#N,3.4518,77.72,-0.2617,0.0109,0.2725,0.168463,36.948,-440.281769,-440.270927,-440.269983,-440.319069,9
122916,COCCNC(C)C#N,4.7823,81.39,-0.2386,0.0335,0.2721,0.18089,37.476,-420.398518,-420.387666,-420.386722,-420.435848,9
122917,COCCOC(C)C#C,1.3591,83.27,-0.2483,0.041,0.2893,0.177975,38.69,-424.165755,-424.154592,-424.153647,-424.203749,9
122918,COCCOC(C)C#N,4.5439,78.08,-0.2611,0.0205,0.2816,0.167632,36.701,-440.272826,-440.261965,-440.261021,-440.310801,9
122919,NC(CCCCO)C#N,5.605,80.43,-0.2628,0.0238,0.2866,0.181642,38.245,-420.40842,-420.397443,-420.396498,-420.445631,9
122920,NC(CNCCO)C#N,3.3508,77.5,-0.2597,0.0177,0.2774,0.171156,36.809,-436.450886,-436.440428,-436.439484,-436.487495,9
122921,NC(COCCO)C#N,6.1948,73.87,-0.2446,0.0315,0.2761,0.158131,36.17,-456.327727,-456.317328,-456.316384,-456.36461,9
122922,OCCCCC(O)C#C,0.3621,82.16,-0.2636,0.0328,0.2963,0.179144,39.528,-424.182856,-424.17163,-424.170686,-424.220211,9
122923,OCCCCC(O)C#N,4.0718,77.01,-0.2714,0.0117,0.2832,0.168885,37.439,-440.289302,-440.278462,-440.277518,-440.326458,9
122924,OCCNCC(O)C#N,6.6626,74.3,-0.2558,0.0235,0.2793,0.158597,35.7,-456.331611,-456.321409,-456.320464,-456.367964,9
122925,OCCOCC(O)C#C,1.4981,74.23,-0.2611,0.0224,0.2835,0.155777,37.322,-460.101585,-460.090932,-460.089987,-460.138739,9
122926,OCCOCC(O)C#N,4.3308,69.43,-0.2689,0.0018,0.2707,0.145339,35.388,-476.207099,-476.196774,-476.195829,-476.244064,9
122927,CC(CCCCO)C=O,3.465,84.2,-0.245,-0.0183,0.2267,0.202499,39.698,-425.437199,-425.425584,-425.42464,-425.47599,9
122928,CC(COCCO)C=O,1.436,76.78,-0.2584,-0.0281,0.2302,0.179138,37.497,-461.360361,-461.349436,-461.348492,-461.398029,9
122929,CC(OCCCO)C=O,3.8108,77.06,-0.2538,-0.027,0.2268,0.178126,38.206,-461.356245,-461.344891,-461.343947,-461.394661,9
122930,CCCCCC(C)C=O,2.8641,91.62,-0.2439,-0.0172,0.2267,0.225887,40.98,-389.517417,-389.505581,-389.504636,-389.556462,9
122931,CCCCCC(O)C=O,2.2147,84.83,-0.2716,-0.0362,0.2354,0.202874,39.037,-425.447633,-425.436521,-425.435577,-425.485183,9
122932,CCCCCN(C)C=O,4.0018,88.97,-0.2383,0.0336,0.2719,0.215841,39.488,-405.585906,-405.574469,-405.573525,-405.624149,9
122933,CCCCOC(C)C=O,2.9596,84.37,-0.2527,-0.0259,0.2267,0.201611,39.464,-425.437285,-425.425741,-425.424796,-425.475815,9
122934,CCCOCC(C)C=O,1.8754,84.35,-0.252,-0.0217,0.2303,0.20202,39.192,-425.438222,-425.42676,-425.425816,-425.476411,9
122935,CCCOCC(O)C=O,2.7256,76.91,-0.2585,-0.0355,0.223,0.179203,37.349,-461.362472,-461.351642,-461.350698,-461.400275,9
122936,CCOCCC(C)C=O,3.1674,85.12,-0.247,-0.0198,0.2272,0.201875,39.34,-425.434987,-425.423361,-425.422417,-425.474034,9
122937,CCOCCC(O)C=O,1.981,78.33,-0.2544,-0.0388,0.2156,0.178915,37.382,-461.36539,-461.354523,-461.353579,-461.402786,9
122938,CCOCCN(C)C=O,4.4487,81.26,-0.2361,0.0367,0.2728,0.191887,37.738,-441.504026,-441.49295,-441.492006,-441.542034,9
122939,CN(CCCCO)C=O,3.8623,81.66,-0.2401,0.0322,0.2723,0.192428,38.211,-441.505753,-441.494533,-441.493589,-441.543782,9
122940,COCCCC(C)C=O,2.6951,84.93,-0.2464,-0.0195,0.2269,0.202127,39.19,-425.430031,-425.418436,-425.417492,-425.468887,9
122941,COCCCC(O)C=O,2.7001,78.1,-0.2547,-0.0387,0.216,0.179091,37.25,-461.359926,-461.349057,-461.348113,-461.397315,9
122942,CN(CCCOC)C=O,4.3392,82.42,-0.2414,0.0316,0.273,0.191997,37.723,-441.497749,-441.486529,-441.485585,-441.535941,9
122943,COCCOC(C)C=O,3.3509,77.64,-0.2528,-0.0261,0.2268,0.177748,37.623,-461.348241,-461.337032,-461.336087,-461.386619,9
122944,OCCCCC(O)C=O,2.13,77.41,-0.2654,-0.0373,0.228,0.179475,37.76,-461.367586,-461.356694,-461.35575,-461.404927,9
122945,OCCOCC(O)C=O,1.505,69.38,-0.2623,-0.0427,0.2196,0.156265,35.62,-497.284238,-497.273962,-497.273018,-497.321372,9
122946,CC(CO)CCCCO,0.0694,86.64,-0.2617,0.0775,0.3392,0.226287,42.202,-426.623843,-426.611735,-426.610791,-426.662591,9
122947,CC(CO)COCCO,3.235,79.89,-0.2607,0.0709,0.3316,0.203073,39.989,-462.545515,-462.534038,-462.533094,-462.583527,9
122948,CC(CO)OCCCO,3.4274,79.81,-0.2534,0.0746,0.328,0.202897,40.143,-462.546923,-462.535331,-462.534387,-462.58543,9
122949,CCC(C)CCCCO,1.3257,93.9,-0.2613,0.0809,0.3422,0.249772,43.438,-390.701604,-390.689277,-390.688333,-390.740631,9
122950,CCC(C)CCCOC,0.9902,94.7,-0.2495,0.0841,0.3336,0.249518,42.88,-390.694513,-390.68226,-390.681316,-390.733358,9
122951,CCC(C)COCCO,2.2315,87.14,-0.2603,0.0729,0.3332,0.226482,41.306,-426.624398,-426.612678,-426.611734,-426.662784,9
122952,CCC(C)OCCCO,2.252,87.15,-0.2474,0.0784,0.3258,0.22572,41.92,-426.624231,-426.612185,-426.61124,-426.663085,9
122953,CCC(C)OCCOC,1.098,87.66,-0.2437,0.0874,0.3311,0.225451,41.263,-426.616801,-426.604971,-426.604027,-426.65535,9
122954,CCC(O)CCCCO,0.1216,86.82,-0.2615,0.0711,0.3326,0.226336,42.173,-426.63034,-426.618386,-426.617441,-426.668565,9
122955,CCC(O)CCCOC,2.3546,87.65,-0.2499,0.07,0.3199,0.225981,41.647,-426.622893,-426.610979,-426.610035,-426.661082,9
122956,CCC(O)COCCO,2.8374,80.19,-0.2404,0.062,0.3023,0.203634,39.385,-462.551045,-462.540027,-462.539083,-462.5882,9
122957,CCCCCC(C)CC,0.0448,101.26,-0.2916,0.0855,0.3771,0.273149,44.716,-354.781619,-354.769076,-354.768131,-354.820877,9
122958,CCCCCC(C)CO,1.2771,93.99,-0.2623,0.0788,0.341,0.24967,43.478,-390.703838,-390.691516,-390.690572,-390.742805,9
122959,CCCCCC(C)OC,1.0484,94.47,-0.2474,0.0864,0.3338,0.24927,43.096,-390.700136,-390.68788,-390.686936,-390.738921,9
122960,CCCCCC(O)CC,1.3412,94.17,-0.2604,0.0723,0.3327,0.249723,43.449,-390.710234,-390.698069,-390.697125,-390.748619,9
122961,CCCCCC(O)CO,2.3937,86.65,-0.2548,0.0621,0.317,0.227023,41.492,-426.633594,-426.622003,-426.621059,-426.6714,9
122962,CCCCOC(C)CC,0.9283,94.45,-0.2457,0.0878,0.3334,0.249156,43.194,-390.705133,-390.692879,-390.691934,-390.744166,9
122963,CCCCOC(C)CO,2.3291,87.1,-0.252,0.0821,0.3341,0.226432,41.384,-426.627811,-426.61606,-426.615116,-426.666189,9
122964,CCCOCC(C)CC,0.831,94.73,-0.2483,0.0867,0.3351,0.249392,42.989,-390.701755,-390.689536,-390.688592,-390.740426,9
122965,CCCOCC(C)CO,2.1053,87.49,-0.2492,0.0765,0.3257,0.225836,41.779,-426.622661,-426.610612,-426.609668,-426.661176,9
122966,CCCOCC(C)OC,0.3298,87.99,-0.2483,0.09,0.3383,0.225341,41.456,-426.617219,-426.605136,-426.604191,-426.656108,9
122967,CCCOCC(O)CC,1.803,87.3,-0.2544,0.0736,0.3281,0.225815,41.832,-426.627551,-426.615584,-426.61464,-426.666038,9
122968,CCCOCC(O)CO,3.2955,80.25,-0.2575,0.0749,0.3324,0.203281,39.842,-462.553402,-462.542021,-462.541076,-462.591169,9
122969,CCOCCC(C)CC,0.8607,94.88,-0.2474,0.0831,0.3306,0.249334,43.011,-390.699634,-390.687377,-390.686433,-390.738555,9
122970,CCOCCC(C)CO,0.4543,87.64,-0.2483,0.0768,0.3251,0.225845,41.777,-426.621927,-426.609879,-426.608935,-426.660632,9
122971,CCOCCC(C)OC,1.4811,88.07,-0.2426,0.0838,0.3265,0.225319,41.433,-426.618191,-426.606148,-426.605204,-426.657091,9
122972,CCOCCC(O)CC,0.5171,87.74,-0.2466,0.0706,0.3172,0.225803,41.785,-426.628475,-426.616538,-426.615594,-426.666845,9
122973,CCOCCC(O)CO,2.1704,80.33,-0.2533,0.0606,0.3139,0.203033,39.85,-462.551669,-462.540288,-462.539344,-462.589537,9
122974,COC(C)CCCCO,1.8511,87.13,-0.2489,0.0828,0.3316,0.225869,41.823,-426.620197,-426.608144,-426.6072,-426.658882,9
122975,COC(C)COCCO,2.266,79.83,-0.2312,0.0735,0.3046,0.203493,38.981,-462.541069,-462.530067,-462.529123,-462.577951,9
122976,COCCCC(C)CO,2.283,87.44,-0.2502,0.0772,0.3274,0.226012,41.651,-426.616623,-426.604584,-426.60364,-426.655193,9
122977,COCCCC(C)OC,1.2517,87.96,-0.2472,0.0846,0.3318,0.225498,41.307,-426.61296,-426.600931,-426.599987,-426.651702,9
122978,COCCCC(O)CO,2.9146,80.15,-0.2552,0.06,0.3152,0.203218,39.721,-462.546124,-462.534761,-462.533816,-462.583814,9
122979,COCCOC(C)CO,2.8018,80.36,-0.2516,0.0805,0.3322,0.202553,39.498,-462.539166,-462.527748,-462.526803,-462.57769,9
122980,OCCCCC(O)CO,2.2351,79.34,-0.2561,0.0609,0.317,0.203601,40.226,-462.553609,-462.54222,-462.541276,-462.591282,9
122981,OCCOCC(O)CO,2.212,72.72,-0.2636,0.0611,0.3247,0.180345,38.168,-498.475374,-498.464525,-498.463581,-498.512604,9
122982,CC1(CC1)OCCCO,2.3266,83.4,-0.2447,0.0782,0.3229,0.203016,39.101,-425.400801,-425.38992,-425.388975,-425.437809,9
122983,CC1(CC1)CCCCO,1.377,90.04,-0.2615,0.0807,0.3422,0.227385,40.438,-389.481976,-389.470904,-389.46996,-389.518933,9
122984,CC1(CCCCO)CO1,1.339,82.87,-0.2597,0.0793,0.339,0.203281,38.863,-425.408515,-425.397607,-425.396663,-425.445618,9
122985,CC1(CC1)COCCO,2.1593,83.41,-0.2597,0.0765,0.3362,0.204006,38.271,-425.404558,-425.394042,-425.393097,-425.441095,9
122986,CC1(COCCO)CN1,2.1436,80.06,-0.2469,0.0702,0.317,0.192731,37.408,-441.445298,-441.434897,-441.433952,-441.481947,9
122987,CC1(COCCO)CO1,2.4987,76.38,-0.2637,0.0703,0.334,0.179725,36.796,-461.328252,-461.31788,-461.316936,-461.365001,9
122988,CCCCCC1(CC1)C,0.1349,97.38,-0.2607,0.0854,0.3461,0.250817,41.698,-353.56193,-353.550664,-353.54972,-353.598981,9
122989,CCCCCC1(C)CO1,1.6861,90.23,-0.2582,0.0874,0.3457,0.226721,40.121,-389.488496,-389.477395,-389.476451,-389.525699,9
122990,CCCCCC1(CC1)O,1.429,90.25,-0.2513,0.0755,0.3268,0.226995,40.628,-389.487296,-389.476256,-389.475312,-389.524238,9
122991,CCCCOC1(CC1)C,0.9969,90.71,-0.2428,0.0889,0.3318,0.226532,40.344,-389.48163,-389.470574,-389.46963,-389.518658,9
122992,CCCOCC1(CC1)C,0.7877,91.11,-0.2488,0.0856,0.3344,0.226793,40.069,-389.481481,-389.470406,-389.469462,-389.518485,9
122993,CCCOCC1(C)CN1,2.501,87.23,-0.2338,0.0832,0.317,0.215743,39.109,-405.525312,-405.514374,-405.51343,-405.562308,9
122994,CCCOCC1(C)CO1,1.7074,83.55,-0.2575,0.079,0.3365,0.202617,38.528,-425.406193,-425.395258,-425.394313,-425.443459,9
122995,CCCOCC1(CC1)O,1.9662,84.09,-0.2426,0.0819,0.3246,0.20339,38.698,-425.40742,-425.396742,-425.395798,-425.444113,9
122996,CCOCCC1(CC1)C,0.9175,91.0,-0.2477,0.0855,0.3332,0.22684,40.061,-389.480127,-389.469072,-389.468128,-389.517162,9
122997,CCOCCC1(C)CO1,1.311,83.85,-0.2506,0.0886,0.3392,0.202703,38.491,-425.406338,-425.395432,-425.394488,-425.443657,9
122998,CCOCCC1(CC1)O,1.6595,83.83,-0.2372,0.0673,0.3044,0.20244,39.366,-425.403219,-425.392119,-425.391174,-425.440596,9
122999,CC1(CC1)CCCOC,0.9462,90.86,-0.2498,0.0839,0.3337,0.227035,39.913,-389.474822,-389.463785,-389.462841,-389.511785,9
123000,COCCCC1(C)CO1,2.4043,83.7,-0.2519,0.086,0.3379,0.202859,38.359,-425.40117,-425.390261,-425.389316,-425.438472,9
123001,COCCCC1(CC1)O,1.5127,83.73,-0.2529,0.0747,0.3276,0.203169,38.86,-425.400237,-425.389408,-425.388464,-425.437182,9
123002,CC1(CC1)OCCOC,1.0999,83.67,-0.2403,0.091,0.3313,0.202676,38.49,-425.393766,-425.383055,-425.38211,-425.430807,9
123003,C1CC1(CCCCO)O,2.1819,82.92,-0.2532,0.0721,0.3253,0.203556,39.368,-425.407194,-425.396351,-425.395407,-425.444029,9
123004,C1CC1(COCCO)O,1.5503,75.73,-0.2445,0.0719,0.3163,0.181878,35.956,-461.331208,-461.321749,-461.320805,-461.365594,9
123005,CC1CC1CCCCO,1.309,90.63,-0.261,0.0815,0.3425,0.227406,40.247,-389.480476,-389.469191,-389.468247,-389.518313,9
123006,CC1CC1COCCO,2.3984,83.94,-0.2583,0.0826,0.3409,0.204337,37.962,-425.40082,-425.390227,-425.389282,-425.437828,9
123007,CC1CC1OCCCO,2.2324,84.0,-0.2413,0.0776,0.319,0.203419,38.623,-425.39847,-425.38753,-425.386586,-425.435771,9
123008,CC1CN1CCCCO,0.8966,87.63,-0.2207,0.0813,0.3019,0.215639,39.285,-405.514998,-405.503931,-405.502986,-405.552395,9
123009,CC1NC1COCCO,3.1646,80.69,-0.2509,0.0745,0.3254,0.192924,37.148,-441.443925,-441.433431,-441.432487,-441.481146,9
123010,CC1OC1CCCCO,1.0059,83.77,-0.2576,0.0796,0.3372,0.203382,38.639,-425.408529,-425.397502,-425.396558,-425.44623,9
123011,CC1OC1COCCO,3.7184,77.07,-0.2609,0.0755,0.3364,0.179923,36.497,-461.326727,-461.316283,-461.315339,-461.363977,9
123012,CCCCCC1CC1C,0.0933,97.97,-0.2605,0.0911,0.3516,0.250805,41.514,-353.560442,-353.548952,-353.548008,-353.598449,9
123013,CCCCCC1CC1O,1.337,90.69,-0.2516,0.0823,0.3338,0.227443,40.158,-389.482957,-389.471888,-389.470944,-389.520252,9
123014,CCCCCC1CN1C,1.2321,94.45,-0.2196,0.0838,0.3034,0.239186,40.447,-369.591776,-369.580591,-369.579647,-369.629175,9
123015,CCCCCC1OC1C,1.6734,91.13,-0.2563,0.0914,0.3476,0.226769,39.918,-389.488533,-389.477293,-389.476349,-389.526407,9
123016,CCCCCN1CC1C,1.1028,94.95,-0.2192,0.0898,0.3091,0.238991,40.576,-369.594946,-369.583646,-369.582701,-369.632606,9
123017,CCCCOC1CC1C,0.9138,91.29,-0.2395,0.0909,0.3303,0.226904,39.886,-389.479339,-389.468214,-389.467269,-389.516672,9
123018,CCCCOC1CC1O,1.7979,83.67,-0.227,0.0751,0.3021,0.203575,38.384,-425.399997,-425.389374,-425.38843,-425.436764,9
123019,CCCOCC1CC1C,0.8425,91.65,-0.2461,0.0902,0.3363,0.226977,39.797,-389.477675,-389.466456,-389.465512,-389.515511,9
123020,CCCOCC1CC1O,1.0402,84.24,-0.2427,0.0799,0.3226,0.203445,38.504,-425.400426,-425.389537,-425.388593,-425.437986,9
123021,CCCOCC1CN1C,1.9953,88.06,-0.2233,0.0825,0.3058,0.215321,38.719,-405.509612,-405.498651,-405.497707,-405.546999,9
123022,CCCOCC1NC1C,1.2879,88.36,-0.244,0.0806,0.3246,0.215684,38.964,-405.52082,-405.509746,-405.508802,-405.558431,9
123023,CCCOCC1OC1C,2.3656,84.68,-0.2522,0.0877,0.3399,0.202725,38.273,-425.403819,-425.3928,-425.391856,-425.441588,9
123024,CCOCCC1CC1C,0.8444,91.56,-0.2473,0.0917,0.339,0.226973,39.814,-389.478802,-389.467582,-389.466638,-389.516579,9
123025,CCOCCC1CC1O,2.0292,84.3,-0.2456,0.0812,0.3267,0.203505,38.483,-425.40113,-425.390294,-425.389349,-425.438367,9
123026,CCOCCC1CN1C,0.7286,88.12,-0.2228,0.0856,0.3084,0.215327,38.753,-405.509937,-405.49902,-405.498076,-405.54715,9
123027,CCOCCC1OC1C,1.0608,84.68,-0.251,0.0933,0.3443,0.202851,38.239,-425.406529,-425.395537,-425.394593,-425.444277,9
123028,CCOCCN1CC1C,0.7299,87.98,-0.2233,0.0928,0.316,0.215296,38.874,-405.510389,-405.499419,-405.498475,-405.547927,9
123029,CN1CC1CCCCO,0.8271,87.12,-0.2208,0.0789,0.2997,0.215787,39.17,-405.511759,-405.500784,-405.499839,-405.549009,9
123030,CN1CC1COCCO,2.7584,80.56,-0.2299,0.0733,0.3031,0.192478,36.974,-441.432475,-441.422057,-441.421113,-441.469374,9
123031,COCCCC1CC1C,1.0205,91.37,-0.2493,0.0898,0.3391,0.227121,39.702,-389.473177,-389.461958,-389.461014,-389.510843,9
123032,COCCCC1CC1O,1.0948,84.1,-0.2475,0.0802,0.3277,0.203664,38.374,-425.395888,-425.385044,-425.3841,-425.433113,9
123033,COCCCC1CN1C,2.1203,87.91,-0.2215,0.0828,0.3043,0.215437,38.657,-405.504386,-405.493454,-405.492509,-405.541554,9
123034,COCCCC1OC1C,2.5482,84.54,-0.252,0.0891,0.3411,0.203,38.126,-425.401008,-425.390003,-425.389059,-425.43874,9
123035,COCCCN1CC1C,1.9811,88.34,-0.2219,0.0873,0.3092,0.215237,38.776,-405.507207,-405.496154,-405.495209,-405.544707,9
123036,COCCOC1CC1C,1.1461,84.24,-0.2404,0.0902,0.3306,0.203047,37.993,-425.390892,-425.380098,-425.379153,-425.428536,9
123037,COCCOC1CC1O,2.9609,76.6,-0.2304,0.0803,0.3107,0.179751,36.453,-461.312838,-461.302546,-461.301602,-461.350346,9
123038,OCCCCC1CC1O,2.3868,83.36,-0.2525,0.0815,0.334,0.203965,38.912,-425.403001,-425.392107,-425.391162,-425.44031,9
123039,OCCCOC1CC1O,2.5275,76.24,-0.2387,0.0718,0.3104,0.180104,37.198,-461.320281,-461.309813,-461.308869,-461.357088,9
123040,OCCOCC1CC1O,2.9006,76.71,-0.2552,0.0745,0.3297,0.180791,36.671,-461.323478,-461.313207,-461.312263,-461.360202,9
123041,CCCCCC1CCC1,0.0984,97.81,-0.2804,0.0891,0.3694,0.25212,39.738,-353.561619,-353.550769,-353.549825,-353.598673,9
123042,CCCCCC1CCO1,1.5378,90.75,-0.2403,0.089,0.3293,0.228291,38.031,-389.485573,-389.474873,-389.473929,-389.522903,9
123043,CCCCCC1COC1,2.0086,89.96,-0.2411,0.0794,0.3205,0.228372,37.893,-389.47974,-389.468996,-389.468052,-389.517377,9
123044,CCCCOC1CCC1,0.9257,91.29,-0.2423,0.0886,0.3309,0.228123,38.201,-389.483235,-389.472638,-389.471694,-389.520198,9
123045,CCCCOC1COC1,2.3205,83.63,-0.2455,0.0729,0.3183,0.204283,36.403,-425.399048,-425.388589,-425.387644,-425.436287,9
123046,CCCOCC1CCC1,0.7649,91.37,-0.248,0.0913,0.3393,0.228062,38.117,-389.479951,-389.469261,-389.468317,-389.517238,9
123047,CCCOCC1CCO1,1.4368,83.58,-0.2443,0.0773,0.3216,0.204291,36.409,-425.401609,-425.391069,-425.390125,-425.439149,9
123048,CCCOCC1COC1,2.1324,83.58,-0.2431,0.0846,0.3277,0.204417,36.224,-425.39795,-425.387438,-425.386494,-425.435519,9
123049,CCOCCC1CCC1,0.9127,91.43,-0.2477,0.0881,0.3358,0.22813,38.094,-389.479819,-389.469184,-389.46824,-389.516867,9
123050,CCOCCC1CCO1,1.0995,84.28,-0.2442,0.0849,0.3291,0.204364,36.378,-425.403417,-425.39295,-425.392006,-425.44062,9
123051,CCOCCC1COC1,2.1589,83.65,-0.2436,0.0767,0.3204,0.204368,36.259,-425.397609,-425.387089,-425.386145,-425.435126,9
123052,COCCCC1CCC1,0.9472,91.26,-0.2495,0.0884,0.3379,0.22831,37.969,-389.474585,-389.463946,-389.463002,-389.511635,9
123053,COCCCC1CCO1,2.3749,84.18,-0.2426,0.087,0.3296,0.204452,36.27,-425.398234,-425.387751,-425.386806,-425.435481,9
123054,COCCCC1COC1,2.1844,83.43,-0.2428,0.0778,0.3206,0.204508,36.146,-425.392544,-425.382003,-425.381058,-425.430167,9
123055,COCCOC1CCC1,1.4794,83.78,-0.2391,0.0853,0.3244,0.204313,36.394,-425.394561,-425.384342,-425.383398,-425.431879,9
123056,COCCOC1COC1,3.09,76.05,-0.2384,0.0743,0.3127,0.18075,34.526,-461.311798,-461.301889,-461.300945,-461.347935,9
123057,C1CC(C1)CCCCO,1.3732,90.45,-0.2613,0.0812,0.3425,0.228686,38.478,-389.481653,-389.470998,-389.470054,-389.518609,9
123058,OCCCCC1CCO1,1.0635,83.37,-0.2417,0.0804,0.3221,0.204886,36.764,-425.40564,-425.395143,-425.394198,-425.442821,9
123059,C1C(CO1)CCCCO,2.4494,82.65,-0.2421,0.076,0.3181,0.204915,36.641,-425.399676,-425.389119,-425.388175,-425.437236,9
123060,C1CC(C1)OCCCO,2.2575,83.95,-0.2442,0.0783,0.3224,0.204602,36.96,-425.402399,-425.391974,-425.39103,-425.43935,9
123061,C1C(CO1)OCCCO,3.209,76.35,-0.2466,0.071,0.3176,0.180747,35.163,-461.318074,-461.307782,-461.306838,-461.355322,9
123062,C1CC(C1)COCCO,2.1904,83.76,-0.2596,0.0813,0.3409,0.205404,36.301,-425.402853,-425.392788,-425.391844,-425.4393,9
123063,OCCOCC1CCO1,2.1213,76.05,-0.2509,0.0664,0.3172,0.181514,34.64,-461.324133,-461.314171,-461.313227,-461.361085,9
123064,C1C(CO1)COCCO,1.2104,76.02,-0.2491,0.0739,0.323,0.181623,34.468,-461.320445,-461.310495,-461.30955,-461.357492,9
123065,CCCCCN=COC,2.9101,91.14,-0.2412,0.0282,0.2694,0.214801,39.97,-405.548339,-405.536564,-405.53562,-405.587139,9
123066,CCCCOC=NCC,2.9667,91.25,-0.2407,0.0331,0.2738,0.215096,39.799,-405.553509,-405.542115,-405.541171,-405.591763,9
123067,CCN=COCCCO,3.7461,83.99,-0.2425,0.0316,0.2741,0.191641,38.521,-441.47223,-441.461059,-441.460115,-441.510296,9
123068,CCN=COCCOC,3.1612,83.72,-0.2369,0.039,0.2759,0.191417,37.923,-441.466888,-441.45587,-441.454926,-441.504644,9
123069,CCOCCN=COC,2.5898,85.73,-0.2453,0.0207,0.2659,0.190925,38.176,-441.467664,-441.456152,-441.455208,-441.507083,9
123070,COC=NCCCCO,2.5041,85.51,-0.2477,0.0234,0.271,0.191335,38.57,-441.472133,-441.460579,-441.459635,-441.511027,9
123071,COCCCN=COC,2.1473,84.71,-0.2454,0.0262,0.2716,0.191109,38.15,-441.460839,-441.449335,-441.448391,-441.499406,9
123072,CC#CCCCCCO,1.2406,92.75,-0.2399,0.0641,0.3041,0.202866,40.344,-388.270947,-388.258915,-388.257971,-388.311016,9
123073,CC#CCCOCCO,2.3486,85.69,-0.2483,0.0566,0.3049,0.1796,38.169,-424.192029,-424.180593,-424.179649,-424.231901,9
123074,CC#CCOCCCO,2.0161,86.43,-0.2421,0.0418,0.2839,0.178633,38.696,-424.182377,-424.170541,-424.169597,-424.222696,9
123075,CCCCCCC#CC,0.1467,100.15,-0.2391,0.0652,0.3043,0.226295,41.609,-352.351013,-352.338778,-352.337834,-352.391262,9
123076,CCCCOCC#CC,0.7334,93.79,-0.2408,0.0432,0.284,0.202094,39.956,-388.26337,-388.251335,-388.250391,-388.303825,9
123077,CCCOCCC#CC,0.9979,93.36,-0.2427,0.0624,0.305,0.202438,39.924,-388.26929,-388.257312,-388.256367,-388.30921,9
123078,CCOCCCC#CC,0.7648,93.59,-0.2408,0.0636,0.3044,0.202275,39.968,-388.268642,-388.256604,-388.25566,-388.309235,9
123079,CC#CCCCCOC,1.1141,93.4,-0.2411,0.062,0.3031,0.202511,39.84,-388.263809,-388.251802,-388.250857,-388.303851,9
123080,CC#CCOCCOC,0.5083,86.82,-0.2433,0.039,0.2823,0.178347,38.203,-424.174552,-424.162731,-424.161787,-424.215502,9
123081,CC(=N)OCCCCO,3.2394,81.5,-0.263,0.0362,0.2992,0.192028,38.555,-441.492386,-441.481182,-441.480237,-441.530168,9
123082,CC(=O)CCCCCO,3.8783,83.9,-0.2419,-0.0075,0.2344,0.202194,39.893,-425.4513,-425.439547,-425.438603,-425.490565,9
123083,CC(=O)CCOCCO,2.0513,77.05,-0.2517,-0.0168,0.2349,0.178903,37.751,-461.371987,-461.360837,-461.359892,-461.410648,9
123084,CC(=O)COCCCO,4.7542,77.78,-0.2443,-0.0097,0.2346,0.177893,38.264,-461.361577,-461.350014,-461.34907,-461.400819,9
123085,CC(=O)NCCCCO,3.8018,80.92,-0.2399,0.0368,0.2767,0.191938,39.206,-441.520178,-441.508526,-441.507582,-441.560229,9
123086,CC(=O)OCCCCO,3.267,77.2,-0.2656,0.0193,0.2849,0.179412,37.81,-461.400014,-461.388655,-461.387711,-461.439014,9
123087,CCCCCCC(=O)C,2.5655,91.22,-0.2409,-0.0067,0.2343,0.225476,41.197,-389.531585,-389.519581,-389.518637,-389.571391,9
123088,CCCCCCC(=O)N,3.4111,87.65,-0.2424,0.0363,0.2787,0.215457,40.801,-405.602333,-405.590527,-405.589583,-405.641609,9
123089,CCCCCNC(=O)C,3.4729,88.69,-0.2396,0.0392,0.2788,0.215439,40.405,-405.600237,-405.58843,-405.587486,-405.640024,9
123090,CCCCCNC(=O)N,3.592,84.79,-0.2414,0.0609,0.3023,0.205265,39.841,-421.661217,-421.649912,-421.648968,-421.699566,9
123091,CCCCCOC(=O)C,2.0625,84.51,-0.2644,0.0205,0.2848,0.202852,39.075,-425.480224,-425.468664,-425.46772,-425.519364,9
123092,CCCCCOC(=O)N,2.4794,80.58,-0.2635,0.06,0.3235,0.192712,38.641,-441.544129,-441.532984,-441.53204,-441.582272,9
123093,CCCC[NH2+]CC([O-])=O,5.4164,79.87,-0.247,0.0222,0.2691,0.193638,37.067,-441.522723,-441.512187,-441.511243,-441.559979,9
123094,CCCCOCC(=O)C,2.9839,84.15,-0.2425,-0.0101,0.2324,0.201824,39.487,-425.443839,-425.432247,-425.431302,-425.483164,9
123095,CCCCOCC(=O)N,4.0682,81.4,-0.2449,0.0288,0.2737,0.191378,39.105,-441.512134,-441.500651,-441.499707,-441.551062,9
123096,CCC[NH2+]CCC([O-])=O,6.3374,80.61,-0.2467,0.0301,0.2767,0.193964,36.637,-441.526834,-441.516509,-441.515564,-441.563428,9
123097,CCCOCCC(=O)C,1.7478,84.64,-0.2457,-0.011,0.2347,0.201679,39.524,-425.449368,-425.437638,-425.436694,-425.48857,9
123098,CCCOCCC(=O)N,2.622,80.91,-0.2465,0.0325,0.279,0.191347,39.265,-441.520601,-441.508905,-441.507961,-441.560545,9
123099,CC[NH2+]CCCC([O-])=O,6.579,80.27,-0.2357,0.0368,0.2725,0.194129,36.432,-441.526194,-441.515987,-441.515043,-441.562557,9
123100,CCOCCCC(=O)C,3.4172,84.98,-0.2442,-0.0091,0.2352,0.201544,39.516,-425.449267,-425.437498,-425.436553,-425.48907,9
123101,CCOCCCC(=O)N,4.186,81.36,-0.2451,0.0343,0.2795,0.191408,39.165,-441.520009,-441.508382,-441.507438,-441.559374,9
123102,CCOCCNC(=O)C,3.7286,82.11,-0.2386,0.0399,0.2784,0.191717,38.5,-441.520783,-441.509397,-441.508453,-441.560192,9
123103,CCOCCNC(=O)N,3.9564,78.09,-0.24,0.0621,0.3022,0.181529,37.926,-457.581856,-457.570985,-457.570041,-457.619742,9
123104,CCOCCOC(C)=N,1.4312,82.21,-0.2505,0.037,0.2875,0.191393,38.129,-441.491915,-441.480769,-441.479825,-441.530149,9
123105,CCOCCOC(=O)C,2.5775,77.72,-0.2579,0.0201,0.2779,0.178899,37.303,-461.396701,-461.385522,-461.384578,-461.435768,9
123106,CCOCCOC(=O)N,2.6626,73.9,-0.2566,0.0586,0.3152,0.168802,36.815,-477.46069,-477.44995,-477.449006,-477.498921,9
123107,C[NH2+]CCCCC([O-])=O,6.6618,79.56,-0.2357,0.0389,0.2746,0.194492,36.238,-441.520464,-441.510351,-441.509407,-441.556559,9
123108,CNCC[NH2+]CC([O-])=O,4.9804,76.72,-0.2325,0.0204,0.2529,0.182608,36.212,-457.556571,-457.546179,-457.545234,-457.593651,9
123109,C[NH2+]CCOCC([O-])=O,6.1521,72.92,-0.2403,0.0322,0.2725,0.169998,34.922,-477.438233,-477.428403,-477.427459,-477.473885,9
123110,CC(=O)CCCCOC,1.5527,84.61,-0.2433,-0.0087,0.2346,0.201823,39.39,-425.444433,-425.43269,-425.431746,-425.483804,9
123111,COCCCCC(=O)N,2.5441,80.98,-0.2448,0.0342,0.279,0.191683,39.031,-441.515332,-441.503756,-441.502812,-441.554506,9
123112,CC(=O)NCCCOC,3.0756,82.09,-0.2421,0.0371,0.2792,0.191681,38.614,-441.512334,-441.500777,-441.499833,-441.551871,9
123113,COCCCNC(=O)N,2.7849,78.17,-0.2439,0.0592,0.3031,0.181436,38.062,-457.573525,-457.562427,-457.561483,-457.611873,9
123114,COCCCOC(C)=N,0.4983,82.3,-0.2531,0.035,0.2881,0.191638,38.091,-441.487277,-441.476007,-441.475063,-441.52545,9
123115,CC(=O)OCCCOC,1.2473,77.88,-0.258,0.0179,0.2759,0.179052,37.293,-461.392046,-461.380713,-461.379769,-461.431054,9
123116,COCCCOC(=O)N,1.4985,73.95,-0.2565,0.0579,0.3144,0.168954,36.864,-477.455995,-477.445088,-477.444143,-477.49389,9
123117,COCC[NH2+]CC([O-])=O,5.8001,73.41,-0.2457,0.0235,0.2692,0.170132,35.08,-477.437764,-477.427635,-477.426691,-477.474507,9
123118,CC(=O)COCCOC,3.3745,77.1,-0.2306,-0.0114,0.2192,0.178469,37.481,-461.357124,-461.346123,-461.345179,-461.394863,9
123119,COCCOCC(=O)N,2.8993,72.6,-0.237,0.0317,0.2687,0.168529,37.013,-477.428222,-477.417406,-477.416462,-477.46599,9
123120,C(CCC(=O)N)CCO,4.583,80.34,-0.2433,0.0355,0.2788,0.192006,39.548,-441.522188,-441.51056,-441.509616,-441.56139,9
123121,C(COCCO)C(=O)N,3.0571,73.34,-0.2528,0.0268,0.2796,0.168586,37.489,-477.443298,-477.432193,-477.431249,-477.482493,9
123122,C(CO)COCC(=O)N,5.2357,74.12,-0.2459,0.0273,0.2732,0.167883,37.832,-477.430964,-477.419674,-477.41873,-477.469869,9
123123,C(CCO)CNC(=O)N,4.5924,77.46,-0.2434,0.0595,0.3029,0.181735,38.625,-457.581131,-457.569977,-457.569033,-457.619768,9
123124,C(CCOC(=O)N)CO,3.759,73.28,-0.2646,0.0589,0.3235,0.169266,37.379,-477.463921,-477.452974,-477.45203,-477.501925,9
123125,[NH3+]CCCCCC([O-])=O,29.5564,196.62,-0.1045,-0.0799,0.0246,0.192844,37.707,-441.395258,-441.384278,-441.383334,-441.434027,9
123126,[NH3+]CCCOCC([O-])=O,3.5471,71.53,-0.2412,0.0044,0.2457,0.171098,34.886,-477.431414,-477.421921,-477.420977,-477.465855,9
123127,NCC[NH2+]CCC([O-])=O,5.6606,76.78,-0.2469,0.0296,0.2765,0.183339,36.109,-457.567094,-457.55687,-457.555925,-457.603612,9
123128,[NH3+]CCOCCC([O-])=O,17.5154,80.57,-0.1531,-0.0241,0.129,0.169386,35.75,-477.349951,-477.339645,-477.338701,-477.387409,9
123129,OCCC[NH2+]CC([O-])=O,5.0565,72.58,-0.2486,0.0207,0.2693,0.170129,35.827,-477.442121,-477.431767,-477.430822,-477.479315,9
123130,OCC[NH2+]CCC([O-])=O,6.5867,73.04,-0.2456,0.0306,0.2762,0.170472,35.27,-477.446312,-477.436321,-477.435377,-477.482723,9
123131,CC(C)CCCCCO,1.3016,94.12,-0.2613,0.0815,0.3428,0.249808,43.366,-390.703204,-390.690945,-390.690001,-390.74211,9
123132,CC(C)CCOCCO,2.3067,87.37,-0.2594,0.0784,0.3378,0.226451,41.237,-426.624221,-426.61252,-426.611576,-426.662859,9
123133,CC(C)COCCCO,2.1675,87.63,-0.25,0.078,0.3281,0.225796,41.73,-426.622359,-426.610319,-426.609375,-426.661145,9
123134,CC(C)OCCCCO,0.4399,87.71,-0.2465,0.0802,0.3267,0.225642,41.914,-426.624955,-426.61287,-426.611926,-426.664067,9
123135,CC(O)CCCCCO,2.7229,86.97,-0.261,0.073,0.334,0.226285,42.165,-426.62999,-426.618023,-426.617079,-426.668482,9
123136,CC(O)CCOCCO,3.032,80.47,-0.2572,0.0661,0.3233,0.202967,40.021,-462.550995,-462.539591,-462.538647,-462.589091,9
123137,CC(O)COCCCO,3.3307,80.01,-0.2575,0.0735,0.331,0.202873,40.102,-462.548856,-462.537309,-462.536365,-462.587183,9
123138,CCCCCCC(C)C,0.0587,101.46,-0.2929,0.0861,0.379,0.273257,44.618,-354.78315,-354.770708,-354.769764,-354.822104,9
123139,CCCCCCC(C)O,1.3982,94.6,-0.2612,0.0737,0.3349,0.249714,43.43,-390.709835,-390.697658,-390.696713,-390.748445,9
123140,CCCCCOC(C)C,0.8894,95.03,-0.2452,0.0879,0.3331,0.249053,43.18,-390.704888,-390.692603,-390.691659,-390.744165,9
123141,CCCCOCC(C)C,0.8449,94.93,-0.2483,0.0876,0.3359,0.249296,42.974,-390.70321,-390.690991,-390.690047,-390.74206,9
123142,CCCCOCC(C)O,1.8088,87.5,-0.2541,0.0766,0.3307,0.225778,41.814,-426.627223,-426.61525,-426.614306,-426.665848,9
123143,CCCOCCC(C)C,0.8519,94.99,-0.2474,0.0838,0.3312,0.24926,42.997,-390.70117,-390.688914,-390.68797,-390.740202,9
123144,CCCOCCC(C)O,1.5916,88.08,-0.2434,0.0709,0.3143,0.225799,41.781,-426.627833,-426.615883,-426.614939,-426.666318,9
123145,CCOCCCC(C)C,0.8304,95.09,-0.2477,0.0846,0.3323,0.249325,42.941,-390.701464,-390.689262,-390.688318,-390.740336,9
123146,CCOCCCC(C)O,1.571,88.23,-0.2452,0.0721,0.3173,0.225708,41.79,-426.627996,-426.616027,-426.615083,-426.666592,9
123147,CCOCCOC(C)C,0.1667,88.45,-0.2469,0.0842,0.331,0.225152,41.517,-426.621639,-426.609592,-426.608648,-426.660765,9
123148,CC(C)CCCCOC,1.0252,94.87,-0.2495,0.084,0.3335,0.249433,42.86,-390.6961,-390.683865,-390.682921,-390.735017,9
123149,COCCCCC(C)O,0.4435,87.71,-0.2493,0.0723,0.3216,0.225986,41.626,-426.623,-426.611087,-426.610143,-426.661415,9
123150,CC(C)OCCCOC,1.9243,88.42,-0.2466,0.0848,0.3314,0.225273,41.392,-426.616861,-426.604813,-426.603869,-426.6559,9
123151,CC(C)COCCOC,0.2004,88.15,-0.2502,0.0854,0.3356,0.225477,41.246,-426.614478,-426.602446,-426.601502,-426.653334,9
123152,COCCOCC(C)O,2.5368,80.02,-0.2427,0.0766,0.3193,0.203103,39.347,-462.540222,-462.529146,-462.528201,-462.57714,9
123153,CCCCCCC1CC1,0.1008,98.07,-0.2691,0.0913,0.3604,0.251263,40.84,-353.55929,-353.547977,-353.547033,-353.597231,9
123154,CCCCCCC1CO1,1.712,91.15,-0.2617,0.0903,0.352,0.227235,39.125,-389.482377,-389.471272,-389.470327,-389.520383,9
123155,CCCCCCN1CC1,1.0392,95.13,-0.2292,0.0893,0.3185,0.239634,39.717,-369.592984,-369.581894,-369.58095,-369.630589,9
123156,CCCCCOC1CC1,0.9328,91.55,-0.2414,0.0898,0.3312,0.227077,39.359,-389.476499,-389.465437,-389.464493,-389.514251,9
123157,CCCCOCC1CC1,0.8114,91.74,-0.2472,0.0908,0.338,0.227362,39.131,-389.476846,-389.465764,-389.464819,-389.514828,9
123158,CCCCOCC1CN1,2.4668,88.34,-0.2436,0.0792,0.3228,0.216229,38.095,-405.51623,-405.505325,-405.504381,-405.554072,9
123159,CCCCOCC1CO1,2.3514,84.8,-0.255,0.0861,0.3411,0.203281,37.427,-425.397602,-425.386752,-425.385808,-425.435506,9
123160,CCCOCCC1CC1,0.8605,91.51,-0.2476,0.0923,0.3399,0.227449,39.156,-389.477374,-389.466312,-389.465367,-389.515094,9
123161,CCCOCCC1CO1,1.2192,84.59,-0.2517,0.092,0.3438,0.203489,37.413,-425.399949,-425.389115,-425.388171,-425.437669,9
123162,CCCOCCN1CC1,0.8904,87.99,-0.2327,0.092,0.3247,0.215926,38.044,-405.507937,-405.497123,-405.496179,-405.54567,9
123163,CCOCCCC1CC1,0.8386,91.68,-0.2478,0.0913,0.3391,0.227379,39.154,-389.477376,-389.466314,-389.46537,-389.515174,9
123164,CCOCCCC1CO1,2.3706,84.76,-0.2506,0.0897,0.3403,0.203412,37.41,-425.400105,-425.389283,-425.388339,-425.437818,9
123165,CCOCCCN1CC1,1.7113,88.73,-0.2314,0.0881,0.3195,0.21572,38.038,-405.510571,-405.49972,-405.498776,-405.548096,9
123166,CCOCCOC1CC1,1.0798,84.55,-0.241,0.0915,0.3325,0.203185,37.555,-425.393009,-425.382346,-425.381402,-425.430654,9
123167,COCCCCC1CC1,1.0264,91.47,-0.2495,0.0909,0.3404,0.227557,39.037,-389.472166,-389.461105,-389.46016,-389.509896,9
123168,COCCCCC1CO1,1.234,84.52,-0.2512,0.0907,0.342,0.203528,37.324,-425.395167,-425.384317,-425.383373,-425.432911,9
123169,COCCCCN1CC1,0.8831,88.53,-0.2313,0.0893,0.3206,0.215874,37.933,-405.5059,-405.49504,-405.494096,-405.543396,9
123170,COCCCOC1CC1,1.9551,84.92,-0.2438,0.0879,0.3317,0.20326,37.58,-425.388468,-425.377623,-425.376678,-425.426162,9
123171,COCCOCC1CC1,0.2443,84.96,-0.2491,0.0859,0.335,0.203619,37.378,-425.388122,-425.377262,-425.376318,-425.425914,9
123172,COCCOCC1CN1,3.1443,79.85,-0.2311,0.0825,0.3136,0.193155,36.019,-441.428082,-441.417705,-441.416761,-441.465292,9
123173,COCCOCC1CO1,0.8068,77.39,-0.2455,0.0866,0.3321,0.179772,35.523,-461.308993,-461.298594,-461.29765,-461.346508,9
123174,C1CC1CCCCCO,1.3067,90.73,-0.2614,0.0814,0.3427,0.227837,39.579,-389.479313,-389.468194,-389.467249,-389.517159,9
123175,OCCCCCC1CO1,2.7643,83.8,-0.2625,0.0801,0.3426,0.203842,37.848,-425.402266,-425.391369,-425.390425,-425.44011,9
123176,C1CN1CCCCCO,2.1221,87.79,-0.23,0.0803,0.3104,0.216186,38.463,-405.512945,-405.50204,-405.501096,-405.550489,9
123177,C1CC1OCCCCO,0.4869,84.22,-0.2427,0.0794,0.3221,0.203652,38.092,-425.396537,-425.385673,-425.384728,-425.434181,9
123178,C1CC1COCCCO,2.1368,84.44,-0.2489,0.0785,0.3274,0.203891,37.876,-425.395971,-425.385077,-425.384133,-425.433839,9
123179,OCCCOCC1CN1,3.7846,81.04,-0.2443,0.0749,0.3193,0.192751,36.835,-441.435225,-441.42451,-441.423565,-441.472971,9
123180,OCCCOCC1CO1,3.4781,77.49,-0.2563,0.0765,0.3328,0.179818,36.165,-461.316585,-461.305929,-461.304985,-461.354359,9
123181,C1CC1CCOCCO,2.3195,83.88,-0.2595,0.0845,0.344,0.20466,37.378,-425.400366,-425.389871,-425.388926,-425.437655,9
123182,OCCOCCC1CO1,1.5255,77.0,-0.262,0.0817,0.3437,0.180651,35.658,-461.322734,-461.312449,-461.311505,-461.360068,9
123183,C1CN1CCOCCO,2.5509,80.4,-0.2392,0.0775,0.3167,0.193176,36.212,-441.430602,-441.420386,-441.419442,-441.467595,9
123184,CCCCCOC=NC,2.9065,92.94,-0.2445,0.0283,0.2728,0.214674,39.861,-405.554583,-405.542814,-405.54187,-405.593801,9
123185,CCOCCOC=NC,3.3092,84.05,-0.24,0.0368,0.2768,0.191093,37.971,-441.47296,-441.461827,-441.460883,-441.510967,9
123186,CN=COCCCCO,2.004,85.54,-0.2457,0.0273,0.273,0.191239,38.591,-441.474534,-441.462971,-441.462027,-441.513598,9
123187,CN=COCCCOC,3.7818,86.25,-0.2469,0.0259,0.2727,0.190794,38.093,-441.466094,-441.454529,-441.453585,-441.505429,9
123188,CCCCCCCC#C,0.8702,97.15,-0.2571,0.0593,0.3164,0.226434,41.46,-352.340037,-352.328347,-352.327402,-352.378132,9
123189,CCCCCCCC#N,4.2716,92.05,-0.3094,0.0383,0.3478,0.216317,39.303,-368.449127,-368.437829,-368.436885,-368.487011,9
123190,CCCCCNCC#N,4.3687,89.06,-0.2462,0.0238,0.2701,0.204932,38.54,-384.481653,-384.470475,-384.469531,-384.519466,9
123191,CCCCCOCC#C,1.2548,90.73,-0.2539,0.035,0.2889,0.202242,39.768,-388.251367,-388.239889,-388.238945,-388.289501,9
123192,CCCCCOCC#N,4.6914,85.65,-0.281,0.0118,0.2927,0.191998,37.703,-404.357535,-404.346421,-404.345476,-404.395536,9
123193,CCCCOCCC#C,1.1154,90.47,-0.2556,0.0558,0.3114,0.202478,39.768,-388.257961,-388.24648,-388.245536,-388.296123,9
123194,CCCCOCCC#N,4.0868,85.47,-0.2712,0.0339,0.3051,0.192242,37.688,-404.366131,-404.355012,-404.354068,-404.404133,9
123195,CCCOCCCC#C,1.3878,90.5,-0.2529,0.0574,0.3103,0.202405,39.817,-388.257385,-388.245884,-388.24494,-388.295608,9
123196,CCCOCCCC#N,4.751,85.46,-0.2645,0.0363,0.3008,0.192252,37.673,-404.36596,-404.354844,-404.3539,-404.403995,9
123197,CCOCCCCC#C,1.019,90.62,-0.2518,0.0562,0.308,0.202431,39.809,-388.258114,-388.246636,-388.245691,-388.296187,9
123198,CCOCCCCC#N,3.9539,85.52,-0.2599,0.0352,0.2951,0.192299,37.659,-404.36692,-404.355831,-404.354887,-404.404793,9
123199,CCOCCNCC#N,4.7961,81.91,-0.2441,0.0267,0.2708,0.181237,36.689,-420.401847,-420.3911,-420.390156,-420.439483,9
123200,CCOCCOCC#C,1.1029,82.53,-0.244,0.0288,0.2728,0.178776,37.944,-424.168749,-424.157769,-424.156825,-424.206753,9
123201,CCOCCOCC#N,3.1581,76.04,-0.2618,0.0189,0.2807,0.168696,35.857,-440.276416,-440.265992,-440.265048,-440.312964,9
123202,COCCCCCC#C,1.4601,90.5,-0.2527,0.0576,0.3103,0.202676,39.662,-388.252754,-388.241303,-388.240359,-388.290728,9
123203,COCCCCCC#N,4.7495,85.4,-0.259,0.0365,0.2955,0.192545,37.513,-404.361596,-404.350532,-404.349588,-404.399367,9
123204,COCCCNCC#N,4.9364,82.39,-0.2485,0.0219,0.2704,0.181118,36.763,-420.393644,-420.382687,-420.381743,-420.431383,9
123205,COCCCOCC#C,2.2172,84.07,-0.2534,0.0329,0.2863,0.178413,37.986,-424.163152,-424.15189,-424.150946,-424.201224,9
123206,COCCCOCC#N,5.4081,78.99,-0.2621,0.0094,0.2715,0.168154,35.931,-440.269,-440.258098,-440.257154,-440.306946,9
123207,COCCNCCC#N,5.1159,82.33,-0.2363,0.0383,0.2746,0.181619,36.556,-420.401116,-420.390365,-420.389421,-420.438639,9
123208,COCCOCCC#C,0.7644,83.62,-0.2553,0.0537,0.309,0.178662,38.019,-424.169049,-424.157762,-424.156818,-424.207242,9
123209,COCCOCCC#N,4.221,78.63,-0.2635,0.0318,0.2953,0.168401,35.953,-440.276943,-440.26601,-440.265065,-440.315006,9
123210,C#CCCCCCCO,1.4111,89.73,-0.2581,0.0584,0.3165,0.203015,40.19,-388.260012,-388.248528,-388.247584,-388.297963,9
123211,C(CCCO)CCC#N,3.9521,84.66,-0.2693,0.0375,0.3068,0.192895,38.025,-404.369023,-404.357938,-404.356994,-404.406738,9
123212,C(CCO)CNCC#N,3.9056,81.68,-0.2478,0.0229,0.2707,0.181498,37.272,-420.401554,-420.390577,-420.389633,-420.43923,9
123213,C#CCOCCCCO,0.6251,83.34,-0.2551,0.0341,0.2891,0.178801,38.511,-424.171398,-424.160114,-424.15917,-424.209405,9
123214,C(CCOCC#N)CO,3.9825,78.28,-0.2717,0.0108,0.2824,0.168548,36.444,-440.277481,-440.26656,-440.265615,-440.315358,9
123215,C#CCCOCCCO,2.2769,83.08,-0.257,0.0548,0.3118,0.178997,38.499,-424.177026,-424.165741,-424.164797,-424.215101,9
123216,C(CO)COCCC#N,4.2476,78.11,-0.2702,0.033,0.3032,0.168751,36.419,-440.285106,-440.274182,-440.273238,-440.323029,9
123217,C#CCCCOCCO,2.0294,82.81,-0.2627,0.0524,0.3151,0.179574,38.064,-424.180131,-424.169183,-424.168238,-424.217906,9
123218,C(CC#N)COCCO,4.0973,77.81,-0.2697,0.0313,0.301,0.169351,35.974,-440.28823,-440.277641,-440.276697,-440.325873,9
123219,CCCCCCCC=O,2.8954,92.37,-0.2473,-0.0183,0.2289,0.226319,40.237,-389.517661,-389.505951,-389.505007,-389.556537,9
123220,CCCCCCNC=O,3.6894,88.82,-0.2487,0.0347,0.2834,0.216299,39.354,-405.590137,-405.578715,-405.577771,-405.629169,9
123221,CCCCCCOC=O,4.3205,85.39,-0.2761,0.0104,0.2865,0.203473,38.21,-425.461928,-425.450683,-425.449739,-425.500573,9
123222,CCCCCOCC=O,3.045,85.12,-0.2556,-0.0264,0.2292,0.201876,38.788,-425.432548,-425.420949,-425.420004,-425.471556,9
123223,CCCCOCCC=O,3.0152,85.75,-0.253,-0.0247,0.2283,0.202248,38.602,-425.434146,-425.422629,-425.421685,-425.473166,9
123224,CCCOCCCC=O,3.103,85.82,-0.251,-0.0209,0.2301,0.2023,38.6,-425.435372,-425.423858,-425.422914,-425.474324,9
123225,CCCOCCNC=O,4.1432,82.35,-0.2475,0.0355,0.2831,0.1926,37.467,-441.510467,-441.499439,-441.498494,-441.548983,9
123226,CCCOCCOC=O,4.4911,77.54,-0.2691,0.0157,0.2848,0.179816,36.424,-461.380548,-461.369784,-461.36884,-461.418409,9
123227,CCOCCCCC=O,2.9208,85.82,-0.2496,-0.0206,0.229,0.20233,38.579,-425.435522,-425.424035,-425.423091,-425.474366,9
123228,CCOCCCNC=O,3.4435,82.47,-0.2511,0.0328,0.2838,0.192348,37.685,-441.507504,-441.496315,-441.495371,-441.54638,9
123229,CCOCCCOC=O,4.8052,79.0,-0.2632,0.0081,0.2713,0.179454,36.558,-461.378595,-461.367568,-461.366624,-461.417241,9
123230,CCOCCOCC=O,2.9139,78.53,-0.258,-0.0286,0.2294,0.177844,37.178,-461.348814,-461.337398,-461.336454,-461.387891,9
123231,COCCCCCC=O,3.0877,85.7,-0.249,-0.0199,0.2291,0.202548,38.45,-425.430323,-425.418847,-425.417903,-425.469091,9
123232,COCCCCNC=O,3.9384,82.07,-0.2502,0.0323,0.2825,0.192506,37.589,-441.502783,-441.491574,-441.49063,-441.541997,9
123233,COCCCCOC=O,3.8194,78.81,-0.261,0.0085,0.2695,0.179686,36.435,-461.374499,-461.363466,-461.362522,-461.413168,9
123234,COCCCOCC=O,3.4174,78.51,-0.2573,-0.0279,0.2294,0.178057,37.008,-461.344275,-461.332898,-461.331953,-461.383206,9
123235,COCCOCCC=O,2.7754,78.93,-0.2549,-0.0265,0.2283,0.17844,36.865,-461.34516,-461.333832,-461.332888,-461.384165,9
123236,C(CCCO)CCC=O,3.1215,84.99,-0.2481,-0.0191,0.229,0.202898,38.964,-425.437582,-425.42608,-425.425136,-425.476323,9
123237,C(CCNC=O)CCO,3.4904,81.5,-0.2496,0.0338,0.2834,0.192887,38.08,-441.510039,-441.498824,-441.49788,-441.548913,9
123238,C(CCO)CCOC=O,5.1699,78.08,-0.2711,0.0095,0.2806,0.180036,36.942,-461.381623,-461.37058,-461.369636,-461.420133,9
123239,C(CCOCC=O)CO,3.0413,77.81,-0.2565,-0.0272,0.2293,0.178438,37.523,-461.352489,-461.34109,-461.340145,-461.391371,9
123240,C(CO)COCCC=O,3.7088,78.42,-0.2539,-0.0255,0.2284,0.178744,37.349,-461.353175,-461.341835,-461.340891,-461.39215,9
123241,C(CC=O)COCCO,1.9461,78.19,-0.2556,-0.0256,0.2301,0.179494,36.86,-461.35786,-461.346917,-461.345973,-461.396202,9
123242,C(COCCO)NC=O,2.4342,74.8,-0.2536,0.0292,0.2828,0.169807,35.727,-477.432371,-477.421935,-477.420991,-477.470036,9
123243,OCCOCCOC=N,2.6174,74.64,-0.2603,0.0271,0.2874,0.169108,35.728,-477.398519,-477.38809,-477.387146,-477.436064,9
123244,C(COCCOC=O)O,3.9533,70.1,-0.2719,0.0088,0.2806,0.156917,34.738,-497.302192,-497.291963,-497.291019,-497.33941,9
123245,CCCCCCCCC,0.0602,102.1,-0.2924,0.09,0.3824,0.273794,43.999,-354.783239,-354.770786,-354.769842,-354.822325,9
123246,CCCCCCCCO,1.3703,94.74,-0.2612,0.0816,0.3427,0.250375,42.719,-390.703268,-390.691026,-390.690082,-390.742218,9
123247,CCCCCCCOC,0.9563,95.49,-0.2494,0.0887,0.3381,0.249992,42.216,-390.696184,-390.683954,-390.68301,-390.735225,9
123248,CCCCCCOCC,0.9069,95.69,-0.2475,0.0894,0.3369,0.249794,42.34,-390.701529,-390.689295,-390.688351,-390.740641,9
123249,CCCCCOCCC,0.784,95.57,-0.2474,0.0897,0.337,0.249783,42.364,-390.70143,-390.689167,-390.688223,-390.740593,9
123250,CCCCCOCCO,2.2881,87.95,-0.2593,0.0837,0.343,0.226936,40.61,-426.624507,-426.612795,-426.611851,-426.663273,9
123251,CCCCOCCCC,0.8884,95.57,-0.2472,0.0899,0.3371,0.249818,42.333,-390.701215,-390.688975,-390.68803,-390.740388,9
123252,CCCCOCCCO,2.2137,88.25,-0.2489,0.0786,0.3275,0.226325,41.077,-426.62036,-426.608299,-426.607354,-426.659511,9
123253,CCCCOCCOC,0.2053,88.77,-0.2492,0.0871,0.3363,0.225964,40.615,-426.61255,-426.600474,-426.59953,-426.651848,9
123254,CCCOCCCCO,0.5279,88.24,-0.2487,0.0799,0.3286,0.226366,41.091,-426.621479,-426.609424,-426.60848,-426.6605,9
123255,CCCOCCCOC,1.8239,88.95,-0.2482,0.0871,0.3354,0.225968,40.577,-426.613418,-426.60138,-426.600436,-426.652527,9
123256,CCCOCCOCC,0.076,88.96,-0.2482,0.0883,0.3365,0.22578,40.748,-426.618081,-426.606006,-426.605062,-426.657324,9
123257,CCOCCCCCO,2.2199,88.34,-0.2486,0.0798,0.3284,0.226357,41.072,-426.621437,-426.609405,-426.608461,-426.660436,9
123258,CCOCCCCOC,0.128,89.09,-0.2492,0.0899,0.3391,0.225972,40.574,-426.614466,-426.602442,-426.601498,-426.65357,9
123259,CCOCCCOCC,1.7753,89.27,-0.2474,0.0874,0.3348,0.225716,40.702,-426.61895,-426.606904,-426.605959,-426.658248,9
123260,CCOCCOCCO,1.8816,81.38,-0.2566,0.0773,0.3339,0.202905,39.017,-462.540847,-462.529305,-462.528361,-462.579828,9
123261,COCCCCCCO,0.3951,88.14,-0.25,0.0806,0.3306,0.226582,40.939,-426.616192,-426.604174,-426.60323,-426.655086,9
123262,COCCCCCOC,1.9719,88.87,-0.2507,0.0871,0.3378,0.226193,40.435,-426.608972,-426.596969,-426.596025,-426.647946,9
123263,COCCCOCCO,2.9692,81.36,-0.256,0.0806,0.3365,0.203096,38.852,-462.536375,-462.524871,-462.523926,-462.575109,9
123264,COCCOCCCO,1.2468,81.46,-0.2505,0.0773,0.3278,0.202475,39.356,-462.531671,-462.519776,-462.518832,-462.570935,9
123265,COCCOCCOC,1.1383,81.97,-0.2512,0.0785,0.3297,0.202097,38.898,-462.523717,-462.511801,-462.510857,-462.563155,9
123266,C(CCCO)CCCO,2.676,87.4,-0.2616,0.08,0.3416,0.226953,41.446,-426.62325,-426.611217,-426.610273,-426.662064,9
123267,C(CCOCCO)CO,1.8983,80.64,-0.2603,0.0761,0.3364,0.20351,39.345,-462.544461,-462.532948,-462.532004,-462.583121,9
123268,C(CO)COCCCO,3.5267,80.95,-0.2506,0.077,0.3276,0.20283,39.814,-462.539443,-462.527567,-462.526623,-462.578539,9
123269,C1C2C3OC22CC1CC32,2.9782,79.65,-0.2261,-0.0133,0.2129,0.162506,28.921,-385.941115,-385.934122,-385.933178,-385.972306,9
123270,C1C2C3OC22CC1OC32,2.6534,72.54,-0.232,-0.0234,0.2086,0.138219,27.578,-421.860576,-421.85377,-421.852826,-421.891699,9
123271,C1C2OC3C4NC13C4O2,1.4227,69.88,-0.1951,-0.0043,0.1909,0.12701,27.013,-437.840369,-437.833949,-437.833005,-437.870718,9
123272,C1C2OC3C4OC13C4O2,1.4572,64.98,-0.233,-0.0274,0.2056,0.114468,25.994,-457.789982,-457.7835,-457.782556,-457.820828,9
123273,C#CC#Cc1ccn[nH]1,1.386,97.87,-0.2289,-0.0507,0.1782,0.090392,28.373,-378.442212,-378.434514,-378.43357,-378.47489,9
123274,C#CC#Cc1ccno1,2.9493,94.56,-0.2437,-0.0703,0.1735,0.077013,27.368,-398.289301,-398.281769,-398.280825,-398.321924,9
123275,C#CC#Cc1cnno1,4.0987,90.24,-0.2586,-0.0868,0.1718,0.064912,26.464,-414.328848,-414.321481,-414.320537,-414.361341,9
123276,C#CC#Cc1c[nH]nc1,2.4423,94.91,-0.2214,-0.0316,0.1898,0.090255,28.595,-378.4424,-378.434646,-378.433702,-378.475128,9
123277,C#CC#Cc1c[nH]nn1,4.4236,90.8,-0.2338,-0.0426,0.1912,0.078309,27.24,-394.47485,-394.467386,-394.466442,-394.507368,9
123278,C#CC#Cc1cnoc1,2.1441,89.76,-0.2393,-0.0517,0.1876,0.076981,27.551,-398.289339,-398.281767,-398.280823,-398.322001,9
123279,C#CC#Cc1conn1,3.3221,86.74,-0.2474,-0.0628,0.1846,0.064582,26.864,-414.328469,-414.321018,-414.320074,-414.361006,9
123280,C#CC#Cc1ncno1,2.1607,88.09,-0.2653,-0.086,0.1793,0.065494,26.143,-414.34819,-414.340828,-414.339883,-414.380748,9
123281,C#CC#Cc1cc[nH]n1,3.237,94.91,-0.2247,-0.0352,0.1896,0.090216,28.515,-378.440048,-378.432336,-378.431392,-378.472727,9
123282,C#CC#Cc1nc[nH]n1,3.125,89.57,-0.2369,-0.0461,0.1907,0.078609,27.26,-394.498186,-394.490643,-394.489699,-394.530814,9
123283,C#CC#Cc1cn[nH]n1,0.492,90.11,-0.2387,-0.0497,0.189,0.078958,27.019,-394.480294,-394.472836,-394.471892,-394.512826,9
123284,C#CC#Cc1n[nH]nn1,2.1007,85.45,-0.2537,-0.0624,0.1913,0.066664,25.973,-410.514906,-410.507623,-410.506679,-410.547334,9
123285,C#CC#Cc1ccon1,2.9048,89.39,-0.2491,-0.0598,0.1893,0.076987,27.449,-398.286415,-398.278879,-398.277935,-398.319039,9
123286,C#CC#Cc1ncon1,1.027,84.4,-0.2596,-0.0714,0.1882,0.06546,26.226,-414.346822,-414.339452,-414.338507,-414.379382,9
123287,C#CC#Cc1cnon1,3.618,85.44,-0.263,-0.0802,0.1828,0.065181,26.235,-414.30921,-414.301902,-414.300957,-414.341686,9
123288,C#CC#Cc1nnon1,3.1357,81.71,-0.2734,-0.0951,0.1783,0.052575,25.704,-430.349414,-430.342149,-430.341205,-430.381871,9
123289,C#Cc1cn[nH]c1C#C,1.9178,83.9,-0.2276,-0.038,0.1896,0.089312,29.48,-378.431452,-378.423639,-378.422695,-378.463793,9
123290,C#Cc1c(cn[nH]1)C#N,4.5482,77.5,-0.2581,-0.0587,0.1994,0.079289,27.078,-394.536198,-394.52882,-394.527876,-394.568344,9
123291,C#Cc1cnoc1C#C,2.7403,80.49,-0.2428,-0.0627,0.1801,0.07605,28.362,-398.277849,-398.270232,-398.269288,-398.310113,9
123292,C#Cc1c(cno1)C#N,1.8394,74.22,-0.2743,-0.0848,0.1895,0.065846,26.135,-414.380092,-414.372863,-414.371919,-414.412186,9
123293,C#Cc1c(nn[nH]1)C#C,4.2358,80.01,-0.2407,-0.0513,0.1894,0.077114,28.358,-394.464189,-394.456586,-394.455642,-394.4964,9
123294,C#Cc1c(onn1)C#C,3.9221,77.06,-0.2543,-0.0788,0.1755,0.063517,27.754,-414.316754,-414.309222,-414.308278,-414.348956,9
123295,C#Cc1c(nno1)C#N,4.0004,70.74,-0.2888,-0.1015,0.1873,0.053107,25.715,-430.416369,-430.409176,-430.408232,-430.448425,9
123296,C#Cc1cn[nH]c1C#N,2.051,77.67,-0.2532,-0.062,0.1912,0.079063,27.265,-394.532569,-394.525141,-394.524197,-394.564749,9
123297,C#Cc1cnoc1C#N,3.9319,73.98,-0.2717,-0.0883,0.1834,0.065633,26.312,-414.375706,-414.368435,-414.36749,-414.407823,9
123298,C#Cc1c(onn1)C#N,2.3661,70.73,-0.2829,-0.1056,0.1773,0.05301,25.779,-430.412576,-430.405373,-430.404429,-430.444636,9
123299,C#Cc1cnn2c1CC2,3.1072,83.04,-0.22,0.0091,0.2291,0.114142,27.988,-379.626258,-379.618831,-379.617887,-379.658448,9
123300,C#Cc1c2n(nn1)CC2,5.3849,79.19,-0.2343,-0.0041,0.2302,0.101934,27.059,-395.658132,-395.650909,-395.649965,-395.690022,9
123301,C#Cc1cc(n[nH]1)C#C,2.2696,86.49,-0.2346,-0.0299,0.2048,0.089144,29.516,-378.429579,-378.421753,-378.420809,-378.461868,9
123302,C#Cc1cc(n[nH]1)C#N,6.1987,79.49,-0.2602,-0.0492,0.211,0.079019,27.209,-394.533651,-394.526244,-394.5253,-394.565735,9
123303,C#Cc1cc(on1)C#C,2.9855,82.42,-0.256,-0.0576,0.1984,0.075886,28.412,-398.275037,-398.267391,-398.266447,-398.307263,9
123304,C#Cc1cc(no1)C#N,5.2161,75.85,-0.2776,-0.0799,0.1977,0.065564,26.292,-414.375656,-414.368381,-414.367437,-414.407695,9
123305,C#Cc1c[nH]nc1C#C,2.5085,81.84,-0.2291,-0.0155,0.2135,0.089196,29.559,-378.428884,-378.421086,-378.420142,-378.461179,9
123306,C#Cc1c[nH]nc1C#N,6.2583,75.83,-0.2518,-0.0396,0.2123,0.079057,27.268,-394.532549,-394.525162,-394.524218,-394.56465,9
123307,C#Cc1conc1C#C,2.5955,76.87,-0.2522,-0.045,0.2072,0.076009,28.448,-398.274594,-398.26697,-398.266026,-398.306861,9
123308,C#Cc1conc1C#N,4.6923,71.21,-0.2719,-0.0705,0.2014,0.065643,26.359,-414.374581,-414.367316,-414.366372,-414.406679,9
123309,C#Cc1nc(on1)C#C,1.5532,76.86,-0.2718,-0.0717,0.2001,0.064271,27.185,-414.333089,-414.325631,-414.324687,-414.365212,9
123310,C#Cc1nc(no1)C#N,5.1463,70.47,-0.3019,-0.0947,0.2072,0.053859,25.143,-430.43122,-430.424119,-430.423175,-430.463155,9
123311,C#Cc1cc2n(n1)CC2,3.6399,84.61,-0.2219,-0.0012,0.2207,0.113997,27.994,-379.624352,-379.616942,-379.615998,-379.656397,9
123312,C#Cc1nc2n(n1)CC2,3.9199,79.63,-0.2367,-0.0146,0.2221,0.102254,26.91,-395.680343,-395.673056,-395.672112,-395.71245,9
123313,C#Cc1[nH]c(nn1)C#C,5.392,84.32,-0.2432,-0.0496,0.1936,0.076931,28.474,-394.479119,-394.471448,-394.470504,-394.51136,9
123314,C#Cc1nnc(o1)C#C,3.3744,80.42,-0.26,-0.071,0.189,0.064244,27.178,-414.344585,-414.337131,-414.336187,-414.376717,9
123315,C#Cc1cc([nH]n1)C#N,1.8518,79.56,-0.2567,-0.0541,0.2026,0.078914,27.294,-394.531079,-394.523646,-394.522702,-394.56319,9
123316,C#Cc1c(c[nH]n1)C#N,4.5021,75.83,-0.2568,-0.035,0.2218,0.079149,27.175,-394.533839,-394.526469,-394.525525,-394.565944,9
123317,C#Cc1c(n[nH]n1)C#C,0.0597,77.75,-0.244,-0.0318,0.2121,0.077708,28.142,-394.467602,-394.460044,-394.4591,-394.499772,9
123318,C#Cc1c(n[nH]n1)C#N,3.8279,71.82,-0.2718,-0.056,0.2158,0.067439,25.945,-410.569192,-410.56202,-410.561075,-410.601185,9
123319,C#Cc1cc(on1)C#N,4.1019,75.34,-0.2845,-0.0829,0.2016,0.065517,26.325,-414.373356,-414.366072,-414.365127,-414.40541,9
123320,C#Cc1nc(on1)C#N,3.1634,70.29,-0.2965,-0.0994,0.1971,0.053736,25.244,-430.427929,-430.420805,-430.41986,-430.459881,9
123321,C#Cc1c(con1)C#N,1.1787,71.15,-0.287,-0.0649,0.2221,0.065787,26.237,-414.376942,-414.3697,-414.368756,-414.409042,9
123322,C#Cc1c(non1)C#C,3.8022,72.99,-0.2762,-0.0732,0.203,0.063907,27.39,-414.295432,-414.28798,-414.287036,-414.327613,9
123323,C#Cc1c(non1)C#N,2.7807,67.46,-0.302,-0.0977,0.2043,0.053449,25.378,-430.393183,-430.386075,-430.385131,-430.425198,9
123324,C#CC1CC2=CC=NN12,2.8043,78.63,-0.2394,0.0126,0.252,0.114036,27.637,-379.615012,-379.607701,-379.606757,-379.647266,9
123325,C#CC1CC2=CN=NN12,5.0472,74.87,-0.256,-0.0011,0.2548,0.101866,26.76,-395.648702,-395.641539,-395.640594,-395.680722,9
123326,C#CC1CC2=NC=NN12,3.4694,73.76,-0.2604,0.002,0.2624,0.10246,26.517,-395.673088,-395.665923,-395.664979,-395.705301,9
123327,C#CC1CN2N=CC=C12,2.4661,78.4,-0.2425,0.0213,0.2638,0.114156,27.62,-379.614828,-379.60748,-379.606536,-379.647113,9
123328,C#CC1CN2N=CN=C12,3.3005,73.61,-0.2621,0.0092,0.2713,0.102604,26.479,-395.672272,-395.665069,-395.664124,-395.704508,9
123329,C#CC1CN2N=NC=C12,4.7997,74.39,-0.2588,0.001,0.2598,0.102036,26.719,-395.64829,-395.641115,-395.640171,-395.68031,9
123330,C#CCc1cncnn1,2.3639,74.46,-0.2403,-0.076,0.1643,0.101081,27.794,-395.702013,-395.694334,-395.69339,-395.735722,9
123331,C#CCc1cnncn1,3.0072,74.45,-0.2394,-0.0749,0.1646,0.101083,27.763,-395.703096,-395.695432,-395.694488,-395.736535,9
123332,C#CCc1cnnnn1,4.8166,70.62,-0.2584,-0.0942,0.1643,0.087354,27.708,-411.69634,-411.688532,-411.687588,-411.730187,9
123333,C#CCc1nccnn1,2.3489,74.86,-0.2413,-0.0771,0.1641,0.101033,27.798,-395.701588,-395.693918,-395.692973,-395.735013,9
123334,C#CCc1ncnnn1,2.7256,70.39,-0.2588,-0.0978,0.161,0.088414,27.237,-411.726001,-411.718271,-411.717327,-411.760008,9
123335,C#CCCc1ccn[nH]1,1.9264,81.16,-0.237,0.0175,0.2545,0.137013,31.206,-380.861519,-380.852939,-380.851995,-380.896056,9
123336,C#CCCc1ccno1,2.755,77.89,-0.2562,-0.0147,0.2415,0.123771,30.198,-400.714669,-400.706285,-400.705341,-400.748933,9
123337,C#CCCc1cnn[nH]1,4.2114,77.16,-0.255,-0.0049,0.2501,0.124897,30.164,-396.897147,-396.888741,-396.887797,-396.93147,9
123338,C#CCCc1cnno1,3.5364,74.31,-0.2708,-0.0417,0.2291,0.111212,29.752,-416.756019,-416.747653,-416.746709,-416.790245,9
123339,C#CCCc1c[nH]nc1,2.1873,80.65,-0.2381,0.0198,0.2579,0.136971,31.261,-380.859594,-380.851013,-380.850069,-380.89409,9
123340,C#CCCc1c[nH]nn1,4.2108,77.11,-0.2525,-0.004,0.2485,0.124796,30.281,-396.898652,-396.890245,-396.8893,-396.933011,9
123341,C#CCCc1cnoc1,2.5761,76.61,-0.2581,-0.0148,0.2434,0.123793,30.183,-400.709297,-400.700901,-400.699957,-400.74367,9
123342,C#CCCc1conn1,3.2262,73.4,-0.2667,-0.0429,0.2237,0.111241,29.721,-416.753584,-416.745255,-416.744311,-416.787765,9
123343,C#CCCc1[nH]ncn1,2.4975,76.4,-0.2601,0.0063,0.2664,0.125613,29.916,-396.926295,-396.917919,-396.916975,-396.960774,9
123344,C#CCCc1ncno1,1.3974,73.09,-0.2748,-0.0302,0.2446,0.112326,29.006,-416.77919,-416.77094,-416.769996,-416.81371,9
123345,C#CCCc1cc[nH]n1,2.7602,80.97,-0.2434,0.0198,0.2632,0.136841,31.364,-380.862511,-380.853915,-380.852971,-380.897189,9
123346,C#CCCc1nc[nH]n1,3.1916,76.55,-0.2546,0.0061,0.2607,0.125455,30.052,-396.92631,-396.917947,-396.917003,-396.960568,9
123347,C#CCCc1cn[nH]n1,0.3238,76.6,-0.2585,-0.0085,0.25,0.125455,30.0,-396.904074,-396.89565,-396.894706,-396.939002,9
123348,C#CCCc1n[nH]nn1,2.1634,72.74,-0.2661,-0.0302,0.2359,0.113269,29.022,-412.944316,-412.936076,-412.935132,-412.97875,9
123349,C#CCCc1ccon1,2.7407,76.89,-0.2643,-0.0127,0.2516,0.123696,30.276,-400.712715,-400.704321,-400.703377,-400.747096,9
123350,C#CCCc1ncon1,1.1946,72.53,-0.2675,-0.0293,0.2382,0.112312,29.064,-416.77823,-416.770035,-416.769091,-416.812288,9
123351,C#CCCc1cnon1,3.2196,72.96,-0.2756,-0.048,0.2276,0.11165,29.311,-416.736361,-416.728091,-416.727147,-416.770731,9
123352,C#CCCc1nnon1,2.2691,69.4,-0.2773,-0.0747,0.2025,0.099261,28.684,-432.781141,-432.772963,-432.772018,-432.815302,9
123353,C#CCCn1cccn1,1.9393,81.47,-0.2424,0.0166,0.259,0.136833,30.693,-380.85773,-380.849297,-380.848353,-380.892031,9
123354,C#CCCn1ccnn1,4.1307,77.08,-0.2601,-0.0059,0.2543,0.124635,29.771,-396.893537,-396.885174,-396.884229,-396.928281,9
123355,C#CCCn1cncn1,2.611,76.56,-0.2646,0.0023,0.2669,0.125608,29.364,-396.919425,-396.911196,-396.910252,-396.95345,9
123356,C#CCCn1cnnc1,5.5494,75.85,-0.2526,0.0083,0.2609,0.124929,29.737,-396.906286,-396.89795,-396.897006,-396.94054,9
123357,C#CCCn1cnnn1,5.3559,72.62,-0.2845,-0.0212,0.2632,0.112745,28.759,-412.934368,-412.926165,-412.925221,-412.968662,9
123358,C#CCCn1nccn1,0.1701,77.68,-0.2594,-0.0079,0.2515,0.125378,29.433,-396.901199,-396.892931,-396.891986,-396.935563,9
123359,C#CCCn1ncnn1,2.4879,73.33,-0.2794,-0.0298,0.2496,0.113274,28.477,-412.940031,-412.931902,-412.930958,-412.974206,9
123360,C#CCCn1nnnn1,4.5508,69.41,-0.2893,-0.0513,0.2381,0.100449,27.845,-428.960524,-428.952445,-428.9515,-428.994831,9
123361,C#CCN=c1[nH]cn[nH]1,1.6684,73.75,-0.1998,0.0185,0.2183,0.11322,30.49,-412.95409,-412.945802,-412.944857,-412.987302,9
123362,C#CCN=c1[nH]cno1,3.7751,70.98,-0.229,-0.0052,0.2238,0.100123,29.528,-432.808543,-432.800308,-432.799364,-432.842579,9
123363,C#CCN=c1[nH]nn[nH]1,1.1846,70.2,-0.2215,-0.0201,0.2014,0.1007,29.686,-428.972089,-428.963865,-428.962921,-429.005341,9
123364,C#CCN=c1ocno1,1.7999,66.59,-0.2566,-0.0226,0.234,0.087737,27.944,-452.677377,-452.669468,-452.668524,-452.711316,9
123365,C#CCN=c1onno1,1.2788,63.26,-0.2721,-0.0748,0.1973,0.074697,27.488,-468.681638,-468.673741,-468.672797,-468.715696,9
123366,C#CCNc1ccn[nH]1,2.7838,75.68,-0.2179,0.0212,0.2391,0.125739,30.634,-396.8978,-396.889417,-396.888473,-396.932314,9
123367,C#CCNc1ccno1,3.6844,74.02,-0.2149,0.0084,0.2233,0.11253,29.895,-416.756486,-416.748276,-416.747332,-416.790662,9
123368,C#CCNc1cnn[nH]1,5.353,72.39,-0.2213,0.0094,0.2307,0.11341,29.964,-412.934233,-412.926003,-412.925059,-412.968062,9
123369,C#CCNc1cnno1,4.9022,71.47,-0.229,-0.0184,0.2106,0.099435,30.045,-432.799889,-432.791467,-432.790522,-432.834257,9
123370,C#CCNc1c[nH]nc1,2.5159,75.9,-0.1953,0.0254,0.2207,0.12561,31.018,-396.893846,-396.885453,-396.884509,-396.928012,9
123371,C#CCNc1c[nH]nn1,3.8786,72.1,-0.2099,0.0038,0.2137,0.113492,29.959,-412.937505,-412.929297,-412.928353,-412.971404,9
123372,C#CCNc1cnoc1,3.7935,71.88,-0.2182,-0.005,0.2132,0.112533,29.79,-416.745126,-416.736999,-416.736055,-416.778779,9
123373,C#CCNc1conn1,4.1551,68.49,-0.2279,-0.0337,0.1942,0.100105,29.152,-432.791291,-432.783218,-432.782274,-432.825036,9
123374,C#CCNc1[nH]ncn1,3.7819,73.76,-0.2215,0.0175,0.239,0.113939,29.887,-412.966952,-412.958594,-412.957649,-413.000897,9
123375,C#CCNc1ncno1,2.9904,69.2,-0.2419,-0.001,0.2408,0.101312,28.594,-432.826986,-432.818976,-432.818032,-432.861012,9
123376,C#CCNc1cc[nH]n1,1.5372,75.96,-0.1992,0.0297,0.2289,0.125611,31.012,-396.90249,-396.894099,-396.893155,-396.936676,9
123377,C#CCNc1nc[nH]n1,1.8513,71.99,-0.2123,0.0161,0.2284,0.114371,29.68,-412.969908,-412.961765,-412.96082,-413.00365,9
123378,C#CCNc1cn[nH]n1,1.1732,71.82,-0.2151,0.0032,0.2183,0.114181,29.726,-412.943474,-412.935269,-412.934324,-412.977497,9
123379,C#CCNc1n[nH]nn1,2.1037,68.7,-0.2329,-0.0213,0.2116,0.102234,28.603,-428.98713,-428.979142,-428.978198,-429.020949,9
123380,C#CCNc1ccon1,2.9799,72.14,-0.228,-0.0004,0.2275,0.112646,29.734,-416.753991,-416.745847,-416.744903,-416.788074,9
123381,C#CCNc1ncon1,1.5446,68.36,-0.2392,-0.0148,0.2244,0.101295,28.604,-432.823229,-432.815253,-432.814309,-432.856995,9
123382,C#CCNc1cnon1,4.4092,68.38,-0.2448,-0.0353,0.2095,0.100534,28.831,-432.777129,-432.769101,-432.768157,-432.81111,9
123383,C#CCOc1ccn[nH]1,2.9454,74.45,-0.2175,0.0104,0.2279,0.112483,29.997,-416.76847,-416.760092,-416.759147,-416.802721,9
123384,C#CCOc1ccno1,2.1413,71.59,-0.2344,0.0027,0.2371,0.099573,28.762,-436.628232,-436.620144,-436.6192,-436.662089,9
123385,C#CCOc1cnno1,3.6563,69.09,-0.2482,-0.0297,0.2185,0.086157,29.109,-452.669935,-452.661435,-452.660491,-452.704377,9
123386,C#CCOc1c[nH]nc1,1.0386,74.08,-0.2154,0.0174,0.2327,0.112782,29.822,-416.767163,-416.758936,-416.757992,-416.800903,9
123387,C#CCOc1c[nH]nn1,2.8539,70.83,-0.231,-0.0067,0.2243,0.100752,28.755,-432.811423,-432.803382,-432.802438,-432.845074,9
123388,C#CCOc1cnoc1,3.4827,70.21,-0.2406,-0.0137,0.2269,0.099612,28.688,-436.616662,-436.608666,-436.607722,-436.650155,9
123389,C#CCOc1conn1,2.6534,67.31,-0.2489,-0.046,0.2029,0.08716,28.056,-452.662745,-452.654754,-452.65381,-452.696608,9
123390,C#CCOc1ncno1,2.247,66.67,-0.269,-0.0112,0.2578,0.088361,27.405,-452.694007,-452.686163,-452.685219,-452.72757,9
123391,C#CCOc1cc[nH]n1,2.2762,74.34,-0.2224,0.025,0.2474,0.112693,30.021,-416.778817,-416.770564,-416.76962,-416.81244,9
123392,C#CCOc1nc[nH]n1,3.2876,69.84,-0.2414,0.0077,0.2491,0.101495,28.49,-432.841723,-432.833755,-432.832811,-432.87513,9
123393,C#CCOc1cn[nH]n1,1.2513,70.15,-0.2393,-0.0038,0.2355,0.101272,28.681,-432.817975,-432.809914,-432.80897,-432.85154,9
123394,C#CCOc1n[nH]nn1,0.6027,66.39,-0.2629,-0.0321,0.2308,0.089354,27.389,-448.857608,-448.849787,-448.848842,-448.891083,9
123395,C#CCOc1ccon1,1.5975,70.61,-0.2577,-0.0062,0.2516,0.099847,28.635,-436.629213,-436.621268,-436.620324,-436.662617,9
123396,C#CCOc1ncon1,0.3082,66.14,-0.2732,-0.0248,0.2483,0.088518,27.313,-452.693502,-452.685751,-452.684807,-452.7268,9
123397,C#CCOc1cnon1,3.1454,66.85,-0.2751,-0.0432,0.2319,0.087677,27.735,-452.650817,-452.642981,-452.642037,-452.684214,9
123398,C#CCOc1nnon1,3.304,63.18,-0.2901,-0.0728,0.2173,0.075365,26.957,-468.693514,-468.685773,-468.684829,-468.726881,9
123399,c1cn[nH]c1CC2CC2,2.666,81.36,-0.2305,0.0263,0.2568,0.161905,30.614,-382.080827,-382.072642,-382.071698,-382.115236,9
123400,c1cnoc1CC2CC2,3.004,78.39,-0.2506,-0.0068,0.2438,0.148735,29.582,-401.934411,-401.926431,-401.925487,-401.968409,9
123401,c1c([nH]nn1)CC2CC2,4.8993,77.41,-0.2491,0.0031,0.2522,0.149867,29.566,-398.117033,-398.109017,-398.108073,-398.151186,9
123402,c1c(onn1)CC2CC2,4.0986,74.86,-0.2675,-0.0341,0.2335,0.136226,29.111,-417.976279,-417.968329,-417.967385,-418.010185,9
123403,c1c(cn[nH]1)CC2CC2,2.1349,80.95,-0.2319,0.0258,0.2578,0.161882,30.654,-382.078285,-382.070091,-382.069147,-382.11277,9
123404,c1c(nn[nH]1)CC2CC2,4.0191,77.63,-0.2484,0.0023,0.2507,0.149732,29.678,-398.117502,-398.109507,-398.108563,-398.151447,9
123405,c1c(con1)CC2CC2,3.2586,77.0,-0.2536,-0.0083,0.2453,0.148804,29.547,-401.928641,-401.920657,-401.919713,-401.962743,9
123406,c1c(nno1)CC2CC2,3.5931,74.12,-0.2664,-0.0361,0.2303,0.136163,29.132,-417.973248,-417.96531,-417.964366,-418.007171,9
123407,c1nc([nH]n1)CC2CC2,3.4682,76.65,-0.2527,0.0152,0.2679,0.150686,29.252,-398.146645,-398.138752,-398.137808,-398.180308,9
123408,c1nc(on1)CC2CC2,2.0345,73.6,-0.2822,-0.0213,0.2609,0.137325,28.401,-417.999916,-417.99208,-417.991136,-418.03407,9
123409,c1c[nH]nc1CC2CC2,2.0406,81.25,-0.2391,0.0277,0.2668,0.161755,30.76,-382.081338,-382.073159,-382.072215,-382.115569,9
123410,c1[nH]nc(n1)CC2CC2,2.3851,76.94,-0.2556,0.0126,0.2682,0.150444,29.422,-398.145433,-398.137482,-398.136538,-398.179312,9
123411,c1c(n[nH]n1)CC2CC2,0.4632,77.0,-0.257,-0.0001,0.2568,0.150435,29.399,-398.123296,-398.115318,-398.114374,-398.15738,9
123412,C1CC1Cc2n[nH]nn2,1.9977,73.23,-0.2817,-0.0238,0.2579,0.138216,28.421,-414.164255,-414.156424,-414.155479,-414.198339,9
123413,c1conc1CC2CC2,2.844,77.33,-0.2606,-0.0055,0.2551,0.148714,29.638,-401.932559,-401.924602,-401.923657,-401.966437,9
123414,c1nc(no1)CC2CC2,1.1959,73.09,-0.2869,-0.0222,0.2647,0.137291,28.449,-417.998379,-417.990597,-417.989653,-418.032041,9
123415,c1c(non1)CC2CC2,3.8063,73.46,-0.2932,-0.0407,0.2525,0.13668,28.688,-417.956822,-417.948983,-417.948039,-417.990729,9
123416,C1CC1Cc2nnon2,2.9336,70.0,-0.2997,-0.0678,0.2319,0.124282,28.063,-434.002014,-433.994251,-433.993307,-434.035802,9
123417,c1cnn(c1)CC2CC2,2.1552,81.69,-0.2361,0.026,0.2621,0.161855,30.068,-382.077215,-382.069211,-382.068266,-382.111011,9
123418,c1cn(nn1)CC2CC2,4.488,77.44,-0.2542,0.0043,0.2585,0.149801,29.103,-398.114125,-398.106245,-398.105301,-398.147925,9
123419,c1ncn(n1)CC2CC2,3.2631,76.99,-0.2585,0.0112,0.2698,0.150552,28.787,-398.139465,-398.131627,-398.130683,-398.1732,9
123420,c1nncn1CC2CC2,6.2668,76.45,-0.246,0.0196,0.2656,0.149891,29.16,-398.127136,-398.119178,-398.118234,-398.161372,9
123421,c1nnnn1CC2CC2,5.8784,73.13,-0.2789,-0.0114,0.2675,0.137801,28.15,-414.155533,-414.147759,-414.146815,-414.189339,9
123422,c1cnn(n1)CC2CC2,0.7309,77.88,-0.2551,0.0017,0.2568,0.150406,28.812,-398.121552,-398.113712,-398.112768,-398.155404,9
123423,c1nnn(n1)CC2CC2,3.1496,73.73,-0.2863,-0.0209,0.2654,0.138277,27.897,-414.161067,-414.153339,-414.152395,-414.1949,9
123424,C1CC1Cn2nnnn2,5.1679,69.86,-0.3112,-0.0416,0.2696,0.125511,27.248,-430.182619,-430.174964,-430.17402,-430.216432,9
123425,C(C1CN1)C1=CC=NN1,3.5275,77.87,-0.2332,0.0239,0.2571,0.151252,29.3,-398.121925,-398.114142,-398.113198,-398.154959,9
123426,C(C1CN1)C1=CC=NO1,3.7389,74.71,-0.2515,-0.0121,0.2393,0.137495,28.594,-417.973211,-417.965391,-417.964447,-418.007068,9
123427,C(C1CN1)C1=CN=NN1,5.3757,73.83,-0.2517,0.0019,0.2536,0.139097,28.296,-414.157825,-414.150178,-414.149234,-414.190842,9
123428,C(C1CN1)C1=CN=NO1,4.1197,70.68,-0.264,-0.038,0.2261,0.124958,28.164,-434.015426,-434.007662,-434.006717,-434.048906,9
123429,C(C1CN1)C1=CNN=C1,3.696,77.55,-0.2359,0.0219,0.2578,0.150874,29.568,-398.118167,-398.110218,-398.109274,-398.151934,9
123430,C(C1CN1)C1=CNN=N1,3.8378,73.15,-0.2385,-0.0106,0.2279,0.138862,28.495,-414.157855,-414.150157,-414.149213,-414.19113,9
123431,C(C1CN1)C1=CON=C1,3.9966,73.68,-0.2541,-0.0126,0.2415,0.137639,28.529,-417.968274,-417.960481,-417.959537,-418.002147,9
123432,C(C1CN1)C1=CON=N1,4.2088,70.66,-0.2491,-0.0419,0.2072,0.125053,28.069,-434.012741,-434.005003,-434.004059,-434.046384,9
123433,C(C1CN1)C1=NC=NN1,3.141,73.11,-0.2572,0.011,0.2681,0.139801,28.066,-414.186744,-414.179143,-414.178199,-414.219693,9
123434,C(C1CN1)C1=NC=NO1,2.5532,70.04,-0.2559,-0.0272,0.2287,0.126151,27.369,-434.038878,-434.031213,-434.030269,-434.07287,9
123435,C(C1CN1)C1=NNC=C1,1.8472,77.77,-0.2407,0.0229,0.2636,0.150708,29.681,-398.121668,-398.113718,-398.112774,-398.155465,9
123436,C(C1CN1)C1=NNC=N1,2.8806,73.59,-0.2352,0.0066,0.2418,0.139354,28.362,-414.185926,-414.17817,-414.177226,-414.219569,9
123437,C(C1CN1)C1=NNN=C1,1.6394,73.61,-0.2463,-0.0057,0.2406,0.139254,28.381,-414.16266,-414.154837,-414.153893,-414.196944,9
123438,C(C1CN1)C1=NNN=N1,1.7125,69.05,-0.2435,-0.0374,0.2061,0.127336,27.235,-430.203827,-430.196326,-430.195382,-430.237013,9
123439,C(C1CN1)C1=NOC=C1,1.9156,73.9,-0.2532,-0.0108,0.2424,0.137557,28.622,-417.972204,-417.964429,-417.963485,-418.005885,9
123440,C(C1CN1)C1=NOC=N1,1.5402,69.74,-0.2474,-0.0283,0.2191,0.126233,27.388,-434.037743,-434.030173,-434.029229,-434.071085,9
123441,C(C1CN1)C1=NON=C1,3.682,69.95,-0.2638,-0.0459,0.2179,0.125485,27.686,-433.995987,-433.988335,-433.987391,-434.02966,9
123442,C(C1CN1)C1=NON=N1,3.2994,66.72,-0.2586,-0.0737,0.1849,0.113101,27.059,-450.040599,-450.03303,-450.032086,-450.074062,9
123443,C(C1CN1)N1C=CC=N1,1.7394,78.43,-0.2393,0.0202,0.2595,0.150835,28.974,-398.115728,-398.107949,-398.107005,-398.149058,9
123444,C(C1CN1)N1C=CN=N1,4.0738,74.33,-0.258,-0.0018,0.2561,0.138612,28.086,-414.152377,-414.144687,-414.143743,-414.185919,9
123445,C(C1CN1)N1C=NC=N1,3.5888,73.5,-0.2621,0.0064,0.2684,0.139579,27.685,-414.177395,-414.169789,-414.168844,-414.210587,9
123446,C(C1CN1)N1C=NN=C1,6.568,73.23,-0.249,0.0131,0.2621,0.138838,28.081,-414.164733,-414.157018,-414.156074,-414.198245,9
123447,C(C1CN1)N1C=NN=N1,5.9914,69.75,-0.2787,-0.0166,0.2621,0.126718,27.093,-430.193149,-430.185591,-430.184647,-430.226481,9
123448,C(C1CN1)N1N=CC=N1,1.4206,74.63,-0.2518,-0.0052,0.2466,0.139212,27.771,-414.160849,-414.153189,-414.152244,-414.194554,9
123449,C(C1CN1)N1N=CN=N1,1.37,69.3,-0.2541,-0.0349,0.2191,0.127303,26.722,-430.199552,-430.192162,-430.191218,-430.232501,9
123450,C(C1CN1)N1N=NN=N1,3.7987,65.64,-0.2654,-0.0562,0.2092,0.114417,26.129,-446.219592,-446.212252,-446.211307,-446.252568,9
123451,C(C1CO1)C1=CC=NN1,4.0115,74.54,-0.2325,0.024,0.2565,0.138346,28.606,-418.006486,-417.998769,-417.997825,-418.039592,9
123452,C(C1CO1)C1=CC=NO1,2.9421,71.05,-0.2528,-0.0091,0.2437,0.12477,27.805,-437.856334,-437.84863,-437.847686,-437.890109,9
123453,C(C1CO1)C1=CN=NN1,5.9837,70.48,-0.2509,0.0024,0.2533,0.12625,27.571,-434.042641,-434.035083,-434.034139,-434.075626,9
123454,C(C1CO1)C1=CN=NO1,4.7748,67.36,-0.2693,-0.0362,0.2331,0.112133,27.411,-453.897579,-453.889868,-453.888924,-453.931387,9
123455,C(C1CO1)C1=CNN=C1,3.8069,74.28,-0.2354,0.0244,0.2598,0.138003,28.879,-418.001647,-417.993771,-417.992827,-418.035355,9
123456,C(C1CO1)C1=CNN=N1,2.8538,70.36,-0.2503,0.0002,0.2505,0.125914,27.811,-434.041605,-434.033929,-434.032984,-434.075172,9
123457,C(C1CO1)C1=CON=C1,4.5002,70.32,-0.2563,-0.0099,0.2464,0.124862,27.792,-437.852098,-437.844425,-437.843481,-437.885595,9
123458,C(C1CO1)C1=CON=N1,3.8582,66.67,-0.2683,-0.0386,0.2297,0.112304,27.293,-453.896086,-453.888447,-453.887503,-453.929758,9
123459,C(C1CO1)C1=NC=NN1,3.7926,69.76,-0.2547,0.0104,0.2651,0.126956,27.337,-434.071065,-434.063544,-434.0626,-434.104063,9
123460,C(C1CO1)C1=NC=NO1,2.801,66.67,-0.2791,-0.0266,0.2525,0.113233,26.684,-453.919992,-453.912422,-453.911477,-453.953797,9
123461,C(C1CO1)C1=NNC=C1,1.2258,74.48,-0.2416,0.0249,0.2665,0.137911,28.952,-418.005267,-417.997418,-417.996474,-418.038837,9
123462,C(C1CO1)C1=NNC=N1,2.6022,69.91,-0.2557,0.0067,0.2624,0.12631,27.702,-434.066216,-434.058456,-434.057512,-434.100896,9
123463,C(C1CO1)C1=NNN=C1,1.89,70.15,-0.2588,-0.002,0.2568,0.126522,27.628,-434.046639,-434.038965,-434.038021,-434.080227,9
123464,C(C1CO1)C1=NNN=N1,3.0763,66.34,-0.2707,-0.029,0.2417,0.114205,26.654,-450.084744,-450.077173,-450.076229,-450.118717,9
123465,C(C1CO1)C1=NOC=C1,1.9658,70.5,-0.2622,-0.0088,0.2535,0.124812,27.854,-437.856047,-437.848397,-437.847452,-437.889435,9
123466,C(C1CO1)C1=NOC=N1,2.2408,66.02,-0.2716,-0.0259,0.2457,0.113063,26.784,-453.918016,-453.910429,-453.909485,-453.951883,9
123467,C(C1CO1)C1=NON=C1,4.2324,66.58,-0.2859,-0.043,0.243,0.112716,26.939,-453.880013,-453.872473,-453.871529,-453.913417,9
123468,C(C1CO1)C1=NON=N1,3.8566,63.38,-0.2842,-0.072,0.2122,0.100091,26.39,-469.921435,-469.913866,-469.912922,-469.955498,9
123469,C(C1CO1)N1C=CC=N1,2.0195,74.99,-0.2393,0.0226,0.262,0.137778,28.328,-417.99912,-417.991338,-417.990393,-418.033129,9
123470,C(C1CO1)N1C=CN=N1,4.3511,70.83,-0.2568,0.0004,0.2571,0.125771,27.358,-434.035936,-434.028334,-434.02739,-434.06939,9
123471,C(C1CO1)N1C=NC=N1,4.0045,70.07,-0.2605,0.0076,0.2681,0.126449,27.056,-434.060382,-434.052738,-434.051794,-434.094772,9
123472,C(C1CO1)N1C=NN=C1,7.0569,69.74,-0.2482,0.0165,0.2648,0.12591,27.394,-434.047899,-434.040241,-434.039297,-434.081518,9
123473,C(C1CO1)N1C=NN=N1,6.4096,66.33,-0.2811,-0.0148,0.2663,0.113766,26.402,-450.076498,-450.068996,-450.068051,-450.110032,9
123474,C(C1CO1)N1N=CC=N1,1.7885,71.29,-0.2581,-0.0036,0.2546,0.126264,27.103,-434.040665,-434.03305,-434.032106,-434.074568,9
123475,C(C1CO1)N1N=CN=N1,4.0791,67.08,-0.2838,-0.0259,0.2579,0.114186,26.154,-450.079623,-450.072162,-450.071218,-450.113183,9
123476,C(C1CO1)N1N=NN=N1,5.8713,63.29,-0.2978,-0.0476,0.2502,0.101285,25.56,-466.10014,-466.0927,-466.091756,-466.13408,9
123477,c1cn[nH]c1CN2CC2,3.4657,78.51,-0.2306,0.0277,0.2582,0.150459,29.316,-398.116057,-398.108205,-398.107261,-398.14942,9
123478,c1cnoc1CN2CC2,2.5447,75.47,-0.2441,-0.013,0.2311,0.136947,28.505,-417.965267,-417.957478,-417.956534,-417.999063,9
123479,c1c([nH]nn1)CN2CC2,5.4847,74.53,-0.249,0.0052,0.2541,0.138344,28.31,-414.152129,-414.14442,-414.143476,-414.185436,9
123480,c1c(onn1)CN2CC2,4.5777,71.35,-0.2592,-0.0341,0.2251,0.124306,28.146,-434.007912,-434.000152,-433.999208,-434.041331,9
123481,c1c(cn[nH]1)CN2CC2,2.3491,77.24,-0.2263,0.0145,0.2407,0.150532,29.468,-398.109806,-398.101974,-398.10103,-398.142943,9
123482,c1c(nn[nH]1)CN2CC2,3.4005,74.23,-0.24,0.0025,0.2425,0.138056,28.519,-414.150941,-414.143172,-414.142227,-414.184543,9
123483,c1c(con1)CN2CC2,3.8651,74.28,-0.2455,-0.0087,0.2368,0.137027,28.46,-417.962035,-417.954265,-417.953321,-417.995716,9
123484,c1c(nno1)CN2CC2,3.8746,70.57,-0.2531,-0.0359,0.2172,0.124437,28.001,-434.005974,-433.998247,-433.997303,-434.039562,9
123485,c1nc([nH]n1)CN2CC2,3.5408,73.76,-0.252,0.0154,0.2675,0.13902,28.097,-414.180691,-414.173024,-414.17208,-414.213926,9
123486,c1nc(on1)CN2CC2,2.6905,70.63,-0.2517,-0.0278,0.2239,0.125516,27.325,-434.029348,-434.021689,-434.020745,-434.063356,9
123487,c1c[nH]nc1CN2CC2,3.4489,77.52,-0.2206,0.0143,0.235,0.150438,29.554,-398.112432,-398.104611,-398.103666,-398.145541,9
123488,c1[nH]nc(n1)CN2CC2,2.7514,74.16,-0.2298,0.0081,0.2379,0.138667,28.315,-414.175747,-414.168001,-414.167057,-414.209347,9
123489,c1c(n[nH]n1)CN2CC2,1.3084,74.03,-0.2399,-0.0006,0.2394,0.138684,28.303,-414.156201,-414.148421,-414.147476,-414.190095,9
123490,c1conc1CN2CC2,2.0375,74.47,-0.243,-0.0072,0.2358,0.137027,28.516,-417.965436,-417.957697,-417.956753,-417.998963,9
123491,c1nc(no1)CN2CC2,0.4308,70.28,-0.2434,-0.026,0.2174,0.125455,27.368,-434.027927,-434.020317,-434.019373,-434.061496,9
123492,c1c(non1)CN2CC2,3.8334,70.57,-0.2553,-0.0416,0.2137,0.124876,27.637,-433.989745,-433.9821,-433.981155,-434.023364,9
123493,C1CN1Cc2nnon2,3.4028,67.35,-0.256,-0.0704,0.1856,0.112378,27.055,-450.03164,-450.024048,-450.023104,-450.0652,9
123494,c1ccn2c(c1)cnn2,4.6983,78.04,-0.2226,-0.0471,0.1755,0.105618,23.555,-395.773752,-395.767955,-395.767011,-395.803803,9
123495,c1cc2cnnn2nc1,5.9366,74.01,-0.2438,-0.0744,0.1694,0.093628,22.537,-411.796889,-411.791245,-411.790301,-411.826855,9
123496,c1cncn2c1cnn2,3.4072,73.2,-0.2398,-0.0609,0.1789,0.093827,22.536,-411.821562,-411.815873,-411.814929,-411.851595,9
123497,c1cnnn2c1cnn2,5.5834,70.09,-0.2606,-0.0978,0.1628,0.080711,22.039,-427.812573,-427.806945,-427.806001,-427.842572,9
123498,c1cn2c(cn1)cnn2,2.3174,73.47,-0.2438,-0.0658,0.178,0.09386,22.47,-411.816553,-411.810889,-411.809944,-411.846565,9
123499,c1c2cnnn2ncn1,3.8014,69.05,-0.268,-0.0918,0.1762,0.081904,21.478,-427.842905,-427.837377,-427.836433,-427.87285,9
123500,c1cnc2cnnn2c1,4.4311,73.77,-0.2404,-0.0708,0.1697,0.093761,22.526,-411.818906,-411.81326,-411.812316,-411.848874,9
123501,c1cnn2c(n1)cnn2,4.627,70.32,-0.2606,-0.1016,0.1591,0.081569,21.611,-427.837715,-427.832212,-427.831268,-427.867595,9
123502,c1c2ncncn2nn1,2.1504,68.59,-0.2585,-0.0848,0.1737,0.081975,21.544,-427.869132,-427.863576,-427.862632,-427.899103,9
123503,c1c2ncnnn2nn1,3.409,65.98,-0.2788,-0.1252,0.1536,0.06869,21.144,-443.855219,-443.849711,-443.848767,-443.885158,9
123504,c1cc2cccn2nc1,1.455,84.78,-0.1996,-0.0431,0.1565,0.117186,24.871,-379.725562,-379.719567,-379.718623,-379.755693,9
123505,c1cc2nccn2nc1,1.8476,79.42,-0.2254,-0.0562,0.1691,0.105956,23.462,-395.785364,-395.779605,-395.778661,-395.815354,9
123506,c1cc2nccnn2c1,0.7765,81.61,-0.213,-0.0675,0.1456,0.105202,23.898,-395.770554,-395.764717,-395.763773,-395.800584,9
123507,c1cnn2ccnc2n1,2.9972,76.26,-0.2394,-0.0817,0.1577,0.093874,22.528,-411.828258,-411.82265,-411.821706,-411.858152,9
123508,c1cc2cncnn2c1,1.9096,79.36,-0.2228,-0.0578,0.165,0.10569,23.678,-395.776163,-395.770311,-395.769367,-395.806256,9
123509,c1cn2c(n1)cncn2,1.458,74.37,-0.2497,-0.0728,0.1769,0.094305,22.356,-411.832932,-411.827302,-411.826358,-411.862888,9
123510,c1cc2ccnnn2c1,2.8896,80.58,-0.2145,-0.0644,0.1501,0.104545,24.207,-395.746301,-395.740358,-395.739414,-395.776443,9
123511,c1cnnn2c1ncc2,0.7777,75.3,-0.2408,-0.0779,0.1629,0.093233,22.841,-411.804759,-411.799047,-411.798103,-411.834757,9
123512,c1cc2ncnnn2c1,2.1608,76.85,-0.2293,-0.0887,0.1406,0.092592,23.257,-411.793547,-411.787745,-411.786801,-411.823609,9
123513,c1cn2c(n1)ncnn2,1.881,71.61,-0.2567,-0.1034,0.1534,0.081224,21.913,-427.850103,-427.844528,-427.843583,-427.880024,9
123514,c1cc2cncn2nc1,3.4826,78.95,-0.2137,-0.0597,0.1539,0.105839,23.573,-395.779035,-395.773214,-395.77227,-395.80911,9
123515,c1cnnn2c1cnc2,2.7526,74.97,-0.2293,-0.0826,0.1467,0.09303,23.014,-411.797278,-411.791484,-411.79054,-411.827384,9
123516,c1c2cncn2ncn1,1.006,73.7,-0.2372,-0.0751,0.1621,0.094231,22.451,-411.827776,-411.822079,-411.821134,-411.857829,9
123517,c1cnn2cncc2n1,2.9848,75.6,-0.228,-0.0855,0.1425,0.093769,22.64,-411.821631,-411.815958,-411.815014,-411.851612,9
123518,c1c2ncnnn2cn1,0.6533,71.14,-0.245,-0.1083,0.1367,0.080972,22.116,-427.841843,-427.836176,-427.835232,-427.871881,9
123519,c1ccn2c(c1)ccn2,2.0841,82.91,-0.2064,-0.0297,0.1767,0.117843,24.448,-379.740998,-379.73509,-379.734146,-379.771078,9
123520,c1ccn2c(c1)ncn2,3.0789,77.27,-0.2357,-0.0426,0.193,0.106552,23.098,-395.804908,-395.799214,-395.79827,-395.834869,9
123521,c1cnc2ccnn2c1,1.8027,78.72,-0.2238,-0.0519,0.172,0.106068,23.384,-395.788789,-395.783041,-395.782097,-395.818779,9
123522,c1cnc2ncnn2c1,4.0227,73.11,-0.2578,-0.0658,0.192,0.094681,22.072,-411.850579,-411.845037,-411.844093,-411.880454,9
123523,c1cnn2c1cncc2,0.6623,78.31,-0.2257,-0.0485,0.1773,0.106151,23.326,-395.78545,-395.779686,-395.778742,-395.815482,9
123524,c1cn2c(cn1)ncn2,1.7038,72.93,-0.2553,-0.063,0.1923,0.094717,22.051,-411.846634,-411.841071,-411.840127,-411.876549,9
123525,c1cncn2c1ccn2,2.201,77.84,-0.2238,-0.0414,0.1824,0.106212,23.335,-395.791369,-395.785591,-395.784647,-395.821416,9
123526,c1cncn2c1ncn2,0.9876,72.35,-0.2538,-0.055,0.1988,0.094821,22.043,-411.853633,-411.848057,-411.847113,-411.883564,9
123527,c1cnn2c1ncnc2,0.6813,73.27,-0.242,-0.0639,0.1781,0.094451,22.305,-411.841692,-411.836058,-411.835114,-411.871667,9
123528,c1ncn2c(n1)ncn2,2.0187,67.84,-0.2759,-0.0787,0.1972,0.082975,21.044,-427.901859,-427.896421,-427.895477,-427.931721,9
123529,c1cc2ccnn2nc1,3.866,79.06,-0.2273,-0.056,0.1714,0.105877,23.415,-395.765837,-395.760088,-395.759144,-395.795828,9
123530,c1cc2ncnn2nc1,3.472,73.52,-0.26,-0.0699,0.1901,0.094549,22.083,-411.82839,-411.822854,-411.82191,-411.858259,9
123531,c1cnn2c1nccn2,1.9704,75.48,-0.2438,-0.0816,0.1622,0.093907,22.448,-411.809728,-411.804132,-411.803188,-411.839624,9
123532,c1cnn2c(n1)ncn2,2.7709,69.97,-0.2782,-0.0967,0.1815,0.082507,21.138,-427.869998,-427.86461,-427.863666,-427.899774,9
123533,c1cnn2c1cncn2,2.8336,74.02,-0.2491,-0.0731,0.1761,0.094232,22.315,-411.813666,-411.808046,-411.807101,-411.843624,9
123534,c1c2ncnn2ncn1,1.1059,68.77,-0.2844,-0.0888,0.1956,0.082771,21.051,-427.873143,-427.867725,-427.866781,-427.90298,9
123535,c1cnnn2c1ccn2,4.7068,74.92,-0.244,-0.0773,0.1667,0.093147,22.807,-411.784472,-411.778765,-411.77782,-411.814479,9
123536,c1cnnn2c1ncn2,3.0137,69.46,-0.2766,-0.0918,0.1848,0.081758,21.504,-427.845423,-427.839924,-427.83898,-427.875304,9
123537,c1cnn2c1ncnn2,2.7409,70.81,-0.2618,-0.1031,0.1587,0.081249,21.848,-427.8305,-427.82493,-427.823985,-427.86043,9
123538,c1nc2ncnn2nn1,0.6668,65.43,-0.2838,-0.1189,0.1649,0.069787,20.575,-443.889254,-443.883886,-443.882942,-443.919063,9
123539,C1C2C=CC3=C2N1N=C3,3.2312,74.81,-0.2207,-0.0393,0.1815,0.11618,24.157,-379.599273,-379.593482,-379.592537,-379.629097,9
123540,C1C2C=CC3=C2N1N=N3,4.6856,71.12,-0.2335,-0.0594,0.174,0.103469,23.732,-395.627427,-395.621649,-395.620705,-395.657264,9
123541,C1C2CC1C1=C2NN=C1,2.8786,78.04,-0.2062,0.0304,0.2367,0.141448,25.586,-380.842798,-380.836696,-380.835751,-380.87317,9
123542,C1C2CC1C1=C2NN=N1,4.9104,74.31,-0.2205,0.0075,0.228,0.129038,24.771,-396.876043,-396.870066,-396.869121,-396.906358,9
123543,C1C2CC1C1=C2ON=C1,3.8685,74.33,-0.2237,-0.0038,0.2199,0.128071,24.711,-400.691298,-400.685336,-400.684391,-400.72162,9
123544,C1C2CC1C1=C2ON=N1,4.1036,79.42,-0.2249,-0.06,0.1648,0.114113,26.852,-416.781964,-416.774963,-416.774018,-416.813752,9
123545,C1C2CC1C1=CC=NN21,3.1467,78.08,-0.2207,0.0265,0.2472,0.140789,25.24,-380.852702,-380.846574,-380.84563,-380.883631,9
123546,C1C2CC1C1=CN=NN21,5.5139,73.98,-0.2449,0.0057,0.2506,0.12886,24.24,-396.888299,-396.882397,-396.881453,-396.918647,9
123547,C1C2CC1C1=NC=NN21,3.9917,72.99,-0.2367,0.0136,0.2503,0.129236,24.095,-396.911513,-396.905475,-396.904531,-396.943132,9
123548,C1C2CC1C1=NNC=C21,1.8758,78.26,-0.2159,0.0339,0.2497,0.141022,26.088,-380.850308,-380.8441,-380.843156,-380.880625,9
123549,C1C2CC1C1=NNN=C21,1.4621,74.05,-0.2321,0.0072,0.2393,0.129211,25.086,-396.888566,-396.882443,-396.881499,-396.918897,9
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123631,C1C2NC1C1=NNN=C21,0.205,70.45,-0.2289,-0.0029,0.226,0.118028,24.246,-412.92451,-412.918556,-412.917612,-412.954699,9
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123634,C1C2NC2C2=C1C=NN2,3.5188,74.32,-0.2209,0.0204,0.2413,0.129493,25.755,-396.919708,-396.913409,-396.912465,-396.950245,9
123635,C1C2NC2C2=C1C=NO2,4.2645,70.61,-0.2387,-0.0113,0.2274,0.116218,24.77,-416.769625,-416.763501,-416.762556,-416.800081,9
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123638,C1C2NC2C2=C1NN=C2,3.1968,74.08,-0.2207,0.0244,0.2451,0.12952,25.712,-396.920853,-396.914568,-396.913624,-396.951381,9
123639,C1C2NC2C2=C1NN=N2,4.9898,70.32,-0.2355,0.0009,0.2364,0.117198,24.825,-412.955324,-412.949188,-412.948244,-412.985757,9
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123650,C1C2NC2C2=NON=C12,5.3819,66.54,-0.2703,-0.0417,0.2286,0.103822,24.184,-432.798886,-432.792878,-432.791934,-432.829235,9
123651,C1C2NC3=C(C=NN3)C12,3.1489,74.04,-0.1895,0.0384,0.228,0.129165,26.448,-396.918447,-396.912043,-396.911099,-396.948956,9
123652,C1C2NC3=C(C=NO3)C12,4.0988,70.82,-0.2024,0.0082,0.2106,0.115914,25.52,-416.772739,-416.766519,-416.765574,-416.803151,9
123653,C1C2NC3=C(N=NN3)C12,5.1878,70.68,-0.2028,0.012,0.2149,0.116742,25.632,-412.95215,-412.945898,-412.944953,-412.982556,9
123654,C1C2NC3=C(N=NO3)C12,4.7159,75.07,-0.2199,-0.0589,0.161,0.10212,27.584,-432.864201,-432.856884,-432.85594,-432.896223,9
123655,C1C2NC3=C(NN=C3)C12,2.9491,74.33,-0.1852,0.0264,0.2116,0.129219,26.385,-396.915868,-396.909481,-396.908537,-396.946386,9
123656,C1C2NC3=C(NN=N3)C12,4.9028,70.71,-0.1982,0.0017,0.1999,0.117008,25.426,-412.953051,-412.946839,-412.945895,-412.983458,9
123657,C1C2NC3=C(ON=C3)C12,3.9982,70.89,-0.2016,-0.0066,0.195,0.115983,25.319,-416.765025,-416.758845,-416.757901,-416.795441,9
123658,C1C2NC3=C(ON=N3)C12,4.9314,67.97,-0.2119,-0.0366,0.1753,0.103057,25.24,-432.807651,-432.801382,-432.800438,-432.838113,9
123659,C1C2NC3=CC=NN3C12,3.4522,74.17,-0.1997,0.0364,0.2361,0.128751,25.897,-396.923036,-396.916739,-396.915794,-396.953579,9
123660,C1C2NC3=CN=NN3C12,5.7964,70.15,-0.2169,0.0127,0.2296,0.116634,24.976,-412.956428,-412.95027,-412.949326,-412.986868,9
123661,C1C2NC3=CNN=C3C12,2.0872,74.72,-0.1879,0.027,0.2148,0.12884,26.782,-396.920403,-396.913933,-396.912989,-396.950921,9
123662,C1C2NC3=CON=C3C12,4.0818,70.88,-0.2101,-0.0033,0.2068,0.115932,25.492,-416.771531,-416.765365,-416.764421,-416.801872,9
123663,C1C2NC3=NC=NN3C12,4.1382,69.09,-0.2169,0.0245,0.2414,0.117409,24.697,-412.987606,-412.981483,-412.980539,-413.018048,9
123664,C1C2NC3=NNC=C3C12,1.9657,74.58,-0.1898,0.0299,0.2197,0.128871,26.835,-396.925396,-396.918892,-396.917948,-396.955943,9
123665,C1C2NC3=NNN=C3C12,1.7872,70.61,-0.2044,0.0032,0.2075,0.11713,25.765,-412.964462,-412.958086,-412.957142,-412.994962,9
123666,C1C2NC3=NOC=C3C12,4.0475,70.74,-0.2195,0.0025,0.222,0.116025,25.539,-416.777828,-416.771644,-416.7707,-416.80817,9
123667,C1C2NC3=NON=C3C12,5.4907,67.2,-0.2358,-0.0306,0.2052,0.103684,24.868,-432.802006,-432.795915,-432.79497,-432.832289,9
123668,C1C2NCC3=C2N1N=C3,3.409,73.85,-0.2174,-0.0329,0.1845,0.128325,25.369,-396.844365,-396.838166,-396.837222,-396.874679,9
123669,C1C2NCC3=C2N1N=N3,4.8208,69.97,-0.229,-0.0576,0.1714,0.115648,24.954,-412.872451,-412.866265,-412.865321,-412.902772,9
123670,C1C2OC1C1=C2NN=C1,2.5037,70.06,-0.2207,0.0155,0.2363,0.117104,24.3,-416.755073,-416.74913,-416.748186,-416.785383,9
123671,C1C2OC1C1=C2NN=N1,4.4551,66.44,-0.2357,-0.0071,0.2286,0.104641,23.492,-432.786755,-432.780935,-432.779991,-432.817002,9
123672,C1C2OC1C1=C2ON=C1,3.2512,66.4,-0.2388,-0.0186,0.2203,0.103638,23.474,-436.60166,-436.595844,-436.5949,-436.631925,9
123673,C1C2OC1C1=C2ON=N1,3.5397,72.47,-0.2362,-0.069,0.1672,0.089704,25.606,-452.695727,-452.688882,-452.687938,-452.727446,9
123674,C1C2OC1C1=NNC=C21,2.7427,70.43,-0.2289,0.0188,0.2478,0.116759,24.694,-416.762569,-416.756579,-416.755634,-416.792768,9
123675,C1C2OC1C1=NNN=C21,1.635,66.35,-0.2458,-0.0082,0.2376,0.104905,23.691,-432.798825,-432.792947,-432.792003,-432.828981,9
123676,C1C2OC1C1=NOC=C21,3.4227,66.44,-0.257,-0.0121,0.2449,0.10378,23.486,-436.614006,-436.60829,-436.607346,-436.644032,9
123677,C1C2OC1C1=NON=C21,4.3637,62.82,-0.2821,-0.0448,0.2372,0.091331,22.916,-452.636446,-452.630801,-452.629857,-452.666417,9
123678,C1C2OC2C2=C1C=NN2,2.301,70.16,-0.23,0.0086,0.2386,0.11669,25.0,-416.802998,-416.796796,-416.795852,-416.833494,9
123679,C1C2OC2C2=C1C=NO2,3.5953,66.48,-0.2483,-0.023,0.2253,0.103385,24.031,-436.651638,-436.645604,-436.64466,-436.682056,9
123680,C1C2OC2C2=C1N=NN2,4.0506,66.41,-0.2456,-0.0129,0.2327,0.104372,24.096,-432.837393,-432.831345,-432.830401,-432.867798,9
123681,C1C2OC2C2=C1N=NO2,3.9847,63.88,-0.256,-0.0506,0.2054,0.089859,24.497,-452.693462,-452.686989,-452.686045,-452.724388,9
123682,C1C2OC2C2=C1NN=C2,2.9232,69.91,-0.2299,0.0156,0.2455,0.116716,24.971,-416.804594,-416.7984,-416.797456,-416.835089,9
123683,C1C2OC2C2=C1NN=N2,4.9599,66.22,-0.245,-0.007,0.238,0.104373,24.082,-432.83802,-432.831975,-432.83103,-432.868421,9
123684,C1C2OC2C2=C1ON=C2,3.0813,66.19,-0.2484,-0.0176,0.2308,0.103345,24.057,-436.653924,-436.647887,-436.646943,-436.684351,9
123685,C1C2OC2C2=C1ON=N2,3.3195,71.32,-0.2417,-0.0725,0.1693,0.088965,26.412,-452.727803,-452.720634,-452.71969,-452.759877,9
123686,C1C2OC2C2=CC=NN12,2.4835,70.74,-0.2399,0.0039,0.2438,0.116531,24.394,-416.808381,-416.80228,-416.801336,-416.838861,9
123687,C1C2OC2C2=CN=NN12,4.6199,66.44,-0.2574,-0.0146,0.2428,0.104476,23.438,-432.841675,-432.835712,-432.834768,-432.872084,9
123688,C1C2OC2C2=CNN=C12,2.4907,70.34,-0.2357,0.0148,0.2505,0.116466,25.21,-416.808031,-416.801815,-416.800871,-416.838492,9
123689,C1C2OC2C2=CON=C12,3.0077,66.44,-0.2586,-0.0175,0.2412,0.103326,24.137,-436.657522,-436.651503,-436.650558,-436.687909,9
123690,C1C2OC2C2=NC=NN12,3.4544,65.75,-0.258,-0.0099,0.248,0.105121,23.179,-432.867813,-432.861897,-432.860953,-432.898179,9
123691,C1C2OC2C2=NNC=C12,3.192,70.32,-0.2371,0.0134,0.2505,0.116496,25.18,-416.80692,-416.800712,-416.799767,-416.837368,9
123692,C1C2OC2C2=NNN=C12,1.7538,66.18,-0.2544,-0.0125,0.2419,0.104827,24.044,-432.846805,-432.840767,-432.839823,-432.877158,9
123693,C1C2OC2C2=NOC=C12,3.753,66.38,-0.2613,-0.0188,0.2425,0.103388,24.081,-436.656087,-436.65008,-436.649136,-436.686452,9
123694,C1C2OC2C2=NON=C12,4.231,62.72,-0.2918,-0.0511,0.2407,0.091035,23.399,-452.680445,-452.674536,-452.673592,-452.710752,9
123695,C1C2OC3=C(C=NN3)C12,2.3614,69.79,-0.2052,0.0357,0.2409,0.11652,25.391,-416.79302,-416.786807,-416.785862,-416.823424,9
123696,C1C2OC3=C(C=NO3)C12,4.3485,66.34,-0.2228,0.0006,0.2234,0.103395,24.256,-436.645224,-436.639236,-436.638292,-436.675515,9
123697,C1C2OC3=C(N=NN3)C12,4.018,66.42,-0.22,0.006,0.226,0.104061,24.564,-432.824517,-432.818458,-432.817514,-432.854818,9
123698,C1C2OC3=C(N=NO3)C12,4.689,70.71,-0.2354,-0.0728,0.1626,0.089667,26.125,-452.739099,-452.732099,-452.731154,-452.770898,9
123699,C1C2OC3=C(NN=C3)C12,3.3444,70.4,-0.2031,0.0194,0.2226,0.116545,25.371,-416.789726,-416.783519,-416.782575,-416.820141,9
123700,C1C2OC3=C(NN=N3)C12,5.7029,66.75,-0.219,-0.0069,0.212,0.104375,24.317,-432.825859,-432.819848,-432.818904,-432.856151,9
123701,C1C2OC3=C(ON=C3)C12,3.363,67.04,-0.2203,-0.0144,0.2059,0.103266,24.321,-436.637486,-436.631484,-436.63054,-436.667798,9
123702,C1C2OC3=C(ON=N3)C12,4.8778,64.14,-0.2314,-0.0458,0.1855,0.090332,24.238,-452.679213,-452.673123,-452.672179,-452.709568,9
123703,C1C2OC3=CC=NN3C12,2.5922,70.14,-0.2174,0.0314,0.2488,0.116066,24.792,-416.795701,-416.789598,-416.788654,-416.826139,9
123704,C1C2OC3=CN=NN3C12,5.1015,66.22,-0.2356,0.0056,0.2412,0.103919,23.86,-432.827455,-432.821494,-432.82055,-432.85779,9
123705,C1C2OC3=CNN=C3C12,0.7115,70.65,-0.2068,0.0195,0.2263,0.116238,25.676,-416.793993,-416.787735,-416.786791,-416.824385,9
123706,C1C2OC3=CON=C3C12,3.0892,66.92,-0.2309,-0.0121,0.2188,0.103259,24.389,-436.643521,-436.637555,-436.636611,-436.673754,9
123707,C1C2OC3=NC=NN3C12,4.0539,65.15,-0.2391,0.018,0.2571,0.104787,23.462,-432.858642,-432.852743,-432.851799,-432.888964,9
123708,C1C2OC3=NNC=C3C12,3.2794,70.39,-0.2122,0.0217,0.2339,0.116381,25.58,-416.799608,-416.79335,-416.792405,-416.830015,9
123709,C1C2OC3=NNN=C3C12,1.8236,66.44,-0.2275,-0.0061,0.2214,0.104627,24.497,-432.836791,-432.830678,-432.829734,-432.867127,9
123710,C1C2OC3=NOC=C3C12,4.7106,66.62,-0.2479,-0.008,0.2399,0.103503,24.204,-436.649648,-436.643715,-436.642771,-436.679866,9
123711,C1C2OC3=NON=C3C12,5.1616,63.14,-0.2653,-0.0428,0.2225,0.091098,23.551,-452.671718,-452.665878,-452.664934,-452.701876,9
123712,C1C2OCC3=C2N1N=C3,1.737,69.84,-0.2389,-0.0453,0.1936,0.115725,24.301,-416.720084,-416.714047,-416.713103,-416.750337,9
123713,C1C2OCC3=C2N1N=N3,3.1281,66.08,-0.2531,-0.0698,0.1833,0.103083,23.819,-432.74756,-432.741561,-432.740616,-432.777794,9
123714,c1c2c([nH]n1)CC=CC2,2.4299,78.72,-0.2225,0.023,0.2454,0.14061,27.242,-380.913552,-380.906714,-380.90577,-380.944812,9
123715,C1C=CCc2c1[nH]nn2,4.4324,74.97,-0.2372,0.0035,0.2407,0.12845,26.265,-396.951506,-396.944854,-396.94391,-396.982616,9
123716,c1c2c(on1)CC=CC2,3.3652,75.06,-0.2399,-0.0051,0.2348,0.127452,26.182,-400.766439,-400.759812,-400.758867,-400.797552,9
123717,C1C=CCc2c1nno2,4.1669,71.72,-0.2521,-0.0333,0.2188,0.114762,25.884,-416.809888,-416.803269,-416.802324,-416.840967,9
123718,c1cnn2c1CC=CC2,2.7028,79.48,-0.228,0.0134,0.2414,0.140351,26.757,-380.911888,-380.905079,-380.904135,-380.943314,9
123719,c1c2n(nn1)CC=CC2,5.058,75.17,-0.2448,0.0017,0.2465,0.128354,25.787,-396.948074,-396.94141,-396.940466,-396.979444,9
123720,c1nc2n(n1)CC=CC2,3.4207,74.58,-0.2492,0.0042,0.2535,0.129099,25.491,-396.976871,-396.970292,-396.969347,-397.008063,9
123721,c1c2c(n[nH]1)CC=CC2,2.0172,78.9,-0.2255,0.0239,0.2494,0.140408,27.405,-380.913819,-380.90696,-380.906016,-380.945162,9
123722,C1C=CCc2c1n[nH]n2,0.5566,74.69,-0.2405,-0.0017,0.2388,0.128969,26.148,-396.957987,-396.951349,-396.950404,-396.989138,9
123723,c1c2c(no1)CC=CC2,3.1737,74.85,-0.2472,-0.0089,0.2384,0.127341,26.312,-400.764399,-400.75772,-400.756775,-400.79575,9
123724,C1C=CCc2c1non2,4.1053,71.0,-0.2641,-0.0412,0.2228,0.115206,25.477,-416.791762,-416.785221,-416.784276,-416.822999,9
123725,c1cn[nH]c1C2CCC2,2.7719,82.31,-0.229,0.022,0.251,0.162768,29.613,-382.084322,-382.076551,-382.075607,-382.117635,9
123726,c1cnoc1C2CCC2,2.9875,79.28,-0.2478,-0.0095,0.2384,0.149652,28.553,-401.938693,-401.931116,-401.930172,-401.971721,9
123727,c1c([nH]nn1)C2CCC2,4.9668,78.02,-0.2462,0.0027,0.2489,0.150629,28.561,-398.120326,-398.112656,-398.111712,-398.154519,9
123728,c1c(onn1)C2CCC2,4.1799,75.67,-0.2645,-0.0358,0.2287,0.137124,28.103,-417.980586,-417.973023,-417.972079,-418.013614,9
123729,c1c(cn[nH]1)C2CCC2,2.2282,81.76,-0.2294,0.0259,0.2554,0.162763,29.633,-382.081801,-382.074051,-382.073107,-382.114933,9
123730,c1c(nn[nH]1)C2CCC2,4.0674,78.01,-0.2455,0.001,0.2465,0.150508,28.65,-398.12044,-398.112799,-398.111855,-398.154158,9
123731,c1c(con1)C2CCC2,3.4006,77.2,-0.2507,-0.0076,0.2431,0.149569,28.549,-401.931616,-401.924008,-401.923064,-401.965083,9
123732,c1c(nno1)C2CCC2,3.846,74.03,-0.2633,-0.0358,0.2275,0.136956,28.113,-417.975802,-417.968216,-417.967272,-418.009411,9
123733,c1nc([nH]n1)C2CCC2,3.2816,77.58,-0.2521,0.0079,0.26,0.151387,28.338,-398.148517,-398.14092,-398.139976,-398.182037,9
123734,c1nc(on1)C2CCC2,2.1073,74.36,-0.2793,-0.0245,0.2547,0.13824,27.381,-418.003754,-417.996318,-417.995374,-418.036911,9
123735,c1c[nH]nc1C2CCC2,1.9509,82.06,-0.236,0.0267,0.2626,0.162625,29.742,-382.084728,-382.076987,-382.076042,-382.117762,9
123736,c1[nH]nc(n1)C2CCC2,2.4202,77.59,-0.2507,0.0088,0.2596,0.151257,28.389,-398.14816,-398.140539,-398.139595,-398.182503,9
123737,c1c(n[nH]n1)C2CCC2,0.5569,77.69,-0.2536,-0.0001,0.2535,0.151268,28.4,-398.12658,-398.119007,-398.118063,-398.159712,9
123738,C1CC(C1)c2n[nH]nn2,1.8368,74.03,-0.2776,-0.0238,0.2538,0.139162,27.38,-414.16811,-414.160698,-414.159754,-414.201107,9
123739,c1conc1C2CCC2,2.8898,77.98,-0.2602,-0.0069,0.2534,0.149559,28.643,-401.93576,-401.928209,-401.927265,-401.968651,9
123740,c1nc(no1)C2CCC2,0.9907,73.43,-0.2834,-0.0218,0.2616,0.138105,27.444,-418.000654,-417.99321,-417.992266,-418.033874,9
123741,c1c(non1)C2CCC2,3.9873,74.05,-0.2905,-0.0412,0.2494,0.137508,27.701,-417.960072,-417.952633,-417.951688,-417.993015,9
123742,C1CC(C1)c2nnon2,3.0933,70.35,-0.3034,-0.0675,0.2359,0.125045,27.091,-434.00479,-433.997347,-433.996403,-434.038301,9
123743,c1cnn(c1)C2CCC2,2.3586,82.35,-0.2365,0.0238,0.2603,0.162527,29.129,-382.081662,-382.074073,-382.073129,-382.114609,9
123744,c1cn(nn1)C2CCC2,4.7391,78.06,-0.2545,0.0021,0.2566,0.150474,28.174,-398.11874,-398.111283,-398.110338,-398.151543,9
123745,c1ncn(n1)C2CCC2,3.4927,77.29,-0.257,0.0088,0.2658,0.151228,27.839,-398.143329,-398.135868,-398.134924,-398.176582,9
123746,c1nncn1C2CCC2,6.2623,76.68,-0.2468,0.018,0.2648,0.150669,28.173,-398.131635,-398.124129,-398.123185,-398.164639,9
123747,c1nnnn1C2CCC2,6.1841,73.47,-0.2789,-0.0129,0.2659,0.138474,27.21,-414.159862,-414.152489,-414.151545,-414.192857,9
123748,c1cnn(n1)C2CCC2,0.6334,78.77,-0.2532,-0.0009,0.2523,0.151111,27.857,-398.127197,-398.119788,-398.118843,-398.160057,9
123749,c1nnn(n1)C2CCC2,2.9176,74.26,-0.2844,-0.0235,0.2609,0.138993,26.931,-414.165942,-414.158616,-414.157672,-414.199034,9
123750,C1CC(C1)n2nnnn2,5.2289,70.36,-0.3136,-0.0438,0.2698,0.126234,26.284,-430.187787,-430.18055,-430.179605,-430.220652,9
123751,C1CC(N1)C1=NC=NO1,2.8253,70.7,-0.2439,-0.0284,0.2155,0.126988,26.55,-434.04041,-434.033111,-434.032167,-434.073424,9
123752,C1CC(N1)C1=NOC=N1,1.5846,69.67,-0.2345,-0.023,0.2115,0.126846,26.63,-434.037997,-434.030699,-434.029755,-434.070898,9
123753,C1CC(N1)C1=NON=N1,3.6055,66.5,-0.2474,-0.0685,0.1789,0.113785,26.285,-450.041757,-450.034452,-450.033507,-450.074952,9
123754,C1CC(O1)C1=CC=NN1,3.321,74.62,-0.2334,0.0174,0.2508,0.139111,27.68,-418.007134,-417.999638,-417.998694,-418.040208,9
123755,C1CC(O1)C1=CC=NO1,3.0472,71.63,-0.2551,-0.0238,0.2313,0.125757,26.781,-437.856163,-437.848764,-437.84782,-437.889316,9
123756,C1CC(O1)C1=CN=NN1,5.2834,70.81,-0.2515,-0.0064,0.2452,0.126683,26.866,-434.039395,-434.031922,-434.030978,-434.072806,9
123757,C1CC(O1)C1=CN=NO1,4.1266,67.92,-0.2681,-0.0482,0.2199,0.113204,26.32,-453.897063,-453.889666,-453.888722,-453.930298,9
123758,C1CC(O1)C1=CNN=C1,2.9823,74.61,-0.2349,0.0196,0.2544,0.138822,27.904,-418.003542,-417.995934,-417.99499,-418.037059,9
123759,C1CC(O1)C1=CNN=N1,3.3722,70.23,-0.2476,-0.0012,0.2464,0.126689,26.907,-434.042193,-434.034756,-434.033811,-434.075494,9
123760,C1CC(O1)C1=CON=C1,3.5676,69.98,-0.2534,-0.0121,0.2413,0.125729,26.807,-437.853226,-437.84582,-437.844875,-437.886426,9
123761,C1CC(O1)C1=CON=N1,3.5025,66.59,-0.2637,-0.0403,0.2235,0.113108,26.372,-453.896649,-453.889262,-453.888317,-453.92991,9
123762,C1CC(O1)C1=NC=NO1,2.4934,66.59,-0.2686,-0.0381,0.2305,0.11419,25.669,-453.919573,-453.912262,-453.911318,-453.953096,9
123763,C1CC(O1)C1=NNC=C1,2.4961,74.61,-0.2368,0.0188,0.2556,0.138743,27.992,-418.006022,-417.998444,-417.997499,-418.039274,9
123764,C1CC(O1)C1=NNC=N1,3.3054,70.0,-0.2415,-0.0013,0.2402,0.127421,26.599,-434.066486,-434.05908,-434.058136,-434.099974,9
123765,C1CC(O1)C1=NNN=C1,1.7745,70.12,-0.2508,-0.0066,0.2441,0.127381,26.653,-434.047164,-434.039755,-434.038811,-434.080448,9
123766,C1CC(O1)C1=NOC=C1,2.8574,70.35,-0.2573,-0.0146,0.2427,0.125525,26.959,-437.855694,-437.848242,-437.847298,-437.889177,9
123767,C1CC(O1)C1=NOC=N1,1.0673,65.7,-0.2584,-0.0321,0.2263,0.114132,25.712,-453.917306,-453.910002,-453.909058,-453.950879,9
123768,C1CC(O1)C1=NON=C1,3.9507,66.4,-0.2712,-0.0479,0.2233,0.113518,26.009,-453.879444,-453.872134,-453.87119,-453.912747,9
123769,C1CC(O1)C1=NON=N1,3.341,62.69,-0.2722,-0.0772,0.195,0.101098,25.385,-469.920471,-469.913199,-469.912255,-469.953994,9
123770,c1cnn2c1CC23CC3,2.8546,80.35,-0.2294,0.033,0.2623,0.138362,27.749,-380.838434,-380.831355,-380.83041,-380.870178,9
123771,c1c2n(nn1)C3(C2)CC3,5.2422,76.24,-0.2496,0.0095,0.2591,0.126246,26.83,-396.872599,-396.86568,-396.864736,-396.904093,9
123772,c1nc2n(n1)C3(C2)CC3,3.8353,75.31,-0.2476,0.0201,0.2677,0.126802,26.628,-396.896436,-396.889493,-396.888548,-396.928202,9
123773,c1cnn2c1C3(C2)CC3,3.1689,80.63,-0.2267,0.032,0.2587,0.138686,27.603,-380.836777,-380.829669,-380.828725,-380.868615,9
123774,c1nc2n(n1)CC23CC3,3.8461,75.77,-0.2457,0.0197,0.2655,0.127198,26.449,-396.895746,-396.888752,-396.887808,-396.927698,9
123775,c1c2n(nn1)CC23CC3,5.4887,76.53,-0.244,0.0095,0.2535,0.126583,26.709,-396.871076,-396.864148,-396.863204,-396.902602,9
123776,c1c(nncn1)C2CC2,3.1762,78.34,-0.2334,-0.0681,0.1653,0.126392,27.166,-396.925413,-396.918207,-396.917263,-396.957612,9
123777,c1c(ncnn1)C2CC2,3.8788,78.5,-0.2338,-0.0637,0.1701,0.126511,27.11,-396.927359,-396.920163,-396.919219,-396.959559,9
123778,c1c(nnnn1)C2CC2,5.8016,74.86,-0.2515,-0.0832,0.1683,0.112792,27.051,-412.921339,-412.91401,-412.913066,-412.95379,9
123779,c1cnnc(n1)C2CC2,1.7766,79.27,-0.2316,-0.0674,0.1643,0.126407,27.114,-396.929923,-396.922743,-396.921799,-396.962095,9
123780,c1nc(nnn1)C2CC2,3.2744,75.08,-0.2485,-0.0845,0.164,0.113895,26.545,-412.956821,-412.949628,-412.948684,-412.989059,9
123781,c1[nH]c(=NC2CC2)on1,3.3343,73.53,-0.2085,-0.0001,0.2083,0.125155,29.147,-434.030538,-434.02274,-434.021796,-434.06335,9
123782,C1CC1N=c2[nH]nn[nH]2,1.019,73.37,-0.2135,-0.0208,0.1927,0.125167,29.555,-430.193614,-430.18548,-430.184536,-430.227644,9
123783,c1noc(=NC2CC2)o1,1.119,69.09,-0.2335,-0.0165,0.2171,0.112782,27.555,-453.900446,-453.892989,-453.892045,-453.933092,9
123784,C1CC1N=c2onno2,1.6601,68.54,-0.2517,-0.0678,0.1839,0.099517,27.149,-469.909998,-469.902467,-469.901523,-469.943072,9
123785,c1cn[nH]c1NC2CC2,3.8284,79.21,-0.1943,0.0465,0.2407,0.150404,30.512,-398.125129,-398.117117,-398.116173,-398.158371,9
123786,c1cnoc1NC2CC2,3.8594,76.7,-0.2075,0.017,0.2245,0.137099,29.587,-417.981535,-417.973633,-417.972689,-418.014947,9
123787,c1c([nH]nn1)NC2CC2,5.7092,75.08,-0.2136,0.0167,0.2303,0.138144,29.601,-414.159898,-414.152004,-414.15106,-414.193123,9
123788,c1c(onn1)NC2CC2,5.2713,73.71,-0.2221,-0.0116,0.2105,0.124196,29.59,-434.025159,-434.017113,-434.016169,-434.058661,9
123789,c1c(cn[nH]1)NC2CC2,2.659,78.59,-0.1838,0.0315,0.2153,0.149819,31.136,-398.116637,-398.108358,-398.107413,-398.150452,9
123790,c1c(nn[nH]1)NC2CC2,4.0175,75.16,-0.2035,0.0069,0.2104,0.138301,29.45,-414.16326,-414.155434,-414.15449,-414.196458,9
123791,c1c(con1)NC2CC2,4.2525,74.52,-0.2044,-0.0005,0.2039,0.136674,29.998,-417.968408,-417.96031,-417.959366,-418.002178,9
123792,c1c(nno1)NC2CC2,4.4066,71.44,-0.2208,-0.031,0.1898,0.124889,28.677,-434.017406,-434.009695,-434.008751,-434.05058,9
123793,c1nc([nH]n1)NC2CC2,4.1995,74.42,-0.2153,0.0358,0.2511,0.139182,29.185,-414.195148,-414.187356,-414.186411,-414.22816,9
123794,c1nc(on1)NC2CC2,3.3538,71.6,-0.234,0.0069,0.241,0.126008,28.223,-434.052796,-434.045119,-434.044175,-434.085971,9
123795,c1c[nH]nc1NC2CC2,1.4416,79.1,-0.1919,0.0344,0.2262,0.150304,30.596,-398.127874,-398.119844,-398.1189,-398.161189,9
123796,c1[nH]nc(n1)NC2CC2,1.6335,74.82,-0.2048,0.0213,0.2261,0.138987,29.309,-414.19401,-414.18619,-414.185246,-414.227126,9
123797,c1c(n[nH]n1)NC2CC2,1.4692,74.87,-0.2079,0.0071,0.215,0.138899,29.301,-414.169319,-414.161471,-414.160527,-414.202574,9
123798,C1CC1Nc2n[nH]nn2,2.1094,71.3,-0.2241,-0.0164,0.2077,0.126781,28.292,-430.211384,-430.203686,-430.202742,-430.244629,9
123799,c1conc1NC2CC2,3.2957,75.15,-0.2196,0.0041,0.2237,0.137384,29.317,-417.979963,-417.972182,-417.971237,-418.013166,9
123800,c1nc(no1)NC2CC2,1.6966,70.98,-0.2312,-0.0095,0.2217,0.125957,28.238,-434.048382,-434.040735,-434.039791,-434.081478,9
123801,c1c(non1)NC2CC2,4.8254,71.36,-0.2363,-0.0313,0.2051,0.12529,28.423,-434.003672,-433.996007,-433.995063,-434.036831,9
123802,C1CC1Nc2nnon2,3.9931,67.87,-0.2491,-0.057,0.1921,0.112953,27.791,-450.050648,-450.043032,-450.042088,-450.083804,9
123803,c1cn[nH]c1OC2CC2,2.5761,73.22,-0.2318,0.0263,0.2581,0.137524,29.255,-417.992596,-417.984793,-417.983848,-418.026142,9
123804,c1cnoc1OC2CC2,2.3782,72.15,-0.2286,0.0076,0.2361,0.12435,28.319,-437.853532,-437.845869,-437.844925,-437.886981,9
123805,c1c(onn1)OC2CC2,4.0389,69.29,-0.2437,-0.0242,0.2196,0.111325,28.362,-453.895015,-453.887174,-453.88623,-453.928577,9
123806,c1c(cn[nH]1)OC2CC2,1.1689,74.62,-0.2091,0.0243,0.2333,0.137564,29.425,-417.992836,-417.985025,-417.984081,-418.026117,9
123807,c1c(nn[nH]1)OC2CC2,2.8162,71.48,-0.2233,-0.0009,0.2224,0.12545,28.36,-434.035232,-434.027586,-434.026641,-434.068544,9
123808,c1c(con1)OC2CC2,3.7538,70.56,-0.2331,-0.0087,0.2244,0.124431,28.262,-437.842802,-437.835219,-437.834275,-437.875863,9
123809,c1c(nno1)OC2CC2,2.9235,67.9,-0.2414,-0.0401,0.2013,0.111902,27.653,-453.887658,-453.880084,-453.87914,-453.921173,9
123810,c1nc(on1)OC2CC2,2.4681,67.22,-0.2617,-0.0062,0.2556,0.113154,26.955,-453.92018,-453.912753,-453.911808,-453.953335,9
123811,c1c[nH]nc1OC2CC2,1.8586,74.96,-0.2145,0.0297,0.2442,0.137422,29.592,-418.002198,-417.994346,-417.993402,-418.035422,9
123812,c1[nH]nc(n1)OC2CC2,2.9716,70.53,-0.2323,0.0127,0.245,0.126259,28.049,-434.065976,-434.058412,-434.057468,-434.098969,9
123813,c1c(n[nH]n1)OC2CC2,1.3408,70.79,-0.2313,0.0011,0.2324,0.126038,28.241,-434.04208,-434.034424,-434.03348,-434.075259,9
123814,C1CC1Oc2n[nH]nn2,0.5968,67.07,-0.253,-0.0262,0.2268,0.114098,26.98,-450.082479,-450.075059,-450.074115,-450.115565,9
123815,c1conc1OC2CC2,1.6718,71.26,-0.2476,-0.0015,0.2461,0.124551,28.233,-437.853115,-437.845559,-437.844614,-437.886109,9
123816,c1nc(no1)OC2CC2,0.4826,66.85,-0.2625,-0.0199,0.2425,0.113253,26.903,-453.918355,-453.911,-453.910056,-453.951223,9
123817,c1c(non1)OC2CC2,3.4069,67.48,-0.2647,-0.0383,0.2264,0.112411,27.328,-453.875422,-453.867976,-453.867032,-453.908423,9
123818,C1CC1Oc2nnon2,3.5193,63.8,-0.2811,-0.0677,0.2134,0.100164,26.517,-469.919155,-469.911817,-469.910873,-469.952116,9
123819,C1Cc2c(nn[nH]2)C=C1,4.8565,77.31,-0.2138,-0.0145,0.1993,0.12862,26.314,-396.950594,-396.943973,-396.943028,-396.981549,9
123820,C1Cc2c(nno2)C=C1,4.3646,74.03,-0.2256,-0.0389,0.1867,0.11463,26.218,-416.808513,-416.801815,-416.80087,-416.839553,9
123821,c1c2c([nH]n1)CCC=C2,2.6323,81.32,-0.2006,-0.0034,0.1973,0.140866,27.237,-380.914198,-380.907431,-380.906487,-380.945225,9
123822,c1c2c(on1)CCC=C2,3.2973,77.07,-0.2165,-0.0232,0.1933,0.12752,26.321,-400.765472,-400.758845,-400.757901,-400.796475,9
123823,C1CNCc2c1onn2,3.8048,70.17,-0.2429,-0.0342,0.2087,0.127501,26.834,-434.051064,-434.044204,-434.04326,-434.082383,9
123824,c1c2c([nH]n1)CCOC2,2.3009,73.77,-0.2292,0.0224,0.2516,0.140667,27.146,-418.032836,-418.025948,-418.025003,-418.064136,9
123825,c1c2c(on1)CCOC2,2.5002,70.22,-0.248,-0.0101,0.2379,0.127429,26.136,-437.884834,-437.878131,-437.877186,-437.916041,9
123826,C1COCc2c1[nH]nn2,4.4731,70.06,-0.2452,-0.0016,0.2436,0.128428,26.212,-434.069578,-434.062856,-434.061912,-434.100764,9
123827,C1COCc2c1onn2,3.563,66.92,-0.2613,-0.0388,0.2224,0.114668,25.884,-453.927003,-453.920288,-453.919343,-453.958202,9
123828,c1c2c([nH]n1)COCC2,1.6117,73.71,-0.2294,0.0217,0.2511,0.140569,27.195,-418.031337,-418.024432,-418.023488,-418.062646,9
123829,C1COCc2c1nn[nH]2,3.6199,70.08,-0.2451,-0.002,0.2431,0.128339,26.257,-434.068631,-434.061895,-434.060951,-434.099829,9
123830,c1c2c(on1)COCC2,2.9093,70.15,-0.2482,-0.0107,0.2375,0.127347,26.174,-437.883376,-437.876666,-437.875722,-437.914576,9
123831,C1COCc2c1nno2,3.3024,67.02,-0.2604,-0.0393,0.221,0.114502,26.034,-453.926601,-453.919845,-453.918901,-453.957807,9
123832,c1c2c([nH]n1)C=CCC2,2.4199,82.31,-0.2038,-0.0196,0.1843,0.140836,27.271,-380.914078,-380.907306,-380.906361,-380.945097,9
123833,C1Cc2c([nH]nn2)C=C1,4.4403,78.11,-0.2171,-0.0326,0.1845,0.128582,26.351,-396.951131,-396.944508,-396.943564,-396.982078,9
123834,c1c2c(on1)C=CCC2,3.8327,78.36,-0.2194,-0.0404,0.179,0.127624,26.238,-400.765479,-400.758876,-400.757932,-400.796449,9
123835,C1Cc2c(onn2)C=C1,4.7175,74.73,-0.2321,-0.0572,0.1749,0.114904,25.948,-416.808462,-416.801849,-416.800904,-416.83944,9
123836,c1cnn2c1CCC=C2,2.592,82.34,-0.2171,-0.0132,0.2039,0.140524,26.779,-380.914545,-380.90789,-380.906946,-380.945509,9
123837,c1c2c(cnn1)CCC2,4.9035,80.0,-0.2235,-0.0356,0.1879,0.140014,26.512,-380.911307,-380.904611,-380.903667,-380.942421,9
123838,c1c2n(nn1)C=CCC2,4.9939,77.61,-0.2422,-0.0316,0.2106,0.128468,25.826,-396.949649,-396.943124,-396.942179,-396.980562,9
123839,c1c2c(n[nH]1)C=CCC2,2.2736,81.95,-0.2071,-0.0043,0.2028,0.14072,27.427,-380.915488,-380.90871,-380.907766,-380.946469,9
123840,c1c2c(n[nH]1)COCC2,2.9438,73.76,-0.2341,0.0193,0.2533,0.140444,27.321,-418.033227,-418.026343,-418.025399,-418.064478,9
123841,c1c2c(no1)C=CCC2,3.7231,77.42,-0.2382,-0.0293,0.2089,0.127751,26.249,-400.766136,-400.759575,-400.758631,-400.797042,9
123842,c1c2c(no1)COCC2,3.1614,69.77,-0.2542,-0.0134,0.2408,0.127354,26.239,-437.88328,-437.876593,-437.875649,-437.914451,9
123843,c1nc2n(n1)C=CCC2,3.2055,76.66,-0.2324,-0.0264,0.206,0.129062,25.618,-396.977183,-396.970684,-396.96974,-397.008087,9
123844,c1c2c(n[nH]1)CCC=C2,1.6975,82.12,-0.2029,0.0001,0.2029,0.14064,27.495,-380.916414,-380.909627,-380.908683,-380.947398,9
123845,c1c2c(n[nH]1)CCOC2,2.2608,73.8,-0.2345,0.0194,0.2539,0.14044,27.324,-418.03354,-418.026651,-418.025707,-418.064806,9
123846,C1Cc2c(n[nH]n2)C=C1,0.949,77.49,-0.2203,-0.0191,0.2011,0.129121,26.273,-396.958684,-396.952072,-396.951128,-396.989593,9
123847,C1COCc2c1n[nH]n2,0.9256,69.66,-0.2546,-0.0067,0.2479,0.128904,26.12,-434.076399,-434.069707,-434.068763,-434.107531,9
123848,c1c2c(no1)CCC=C2,3.1074,77.88,-0.225,-0.0211,0.2039,0.127638,26.341,-400.767501,-400.760929,-400.759985,-400.798404,9
123849,c1c2c(no1)CCOC2,2.3851,69.8,-0.2549,-0.0132,0.2417,0.127354,26.239,-437.88368,-437.876986,-437.876042,-437.914874,9
123850,C1Cc2c(non2)C=C1,4.686,73.61,-0.2526,-0.0502,0.2025,0.115523,25.476,-416.79353,-416.787081,-416.786137,-416.824383,9
123851,C1CNCc2c1non2,3.6697,69.32,-0.2467,-0.0414,0.2053,0.127928,26.429,-434.033604,-434.026876,-434.025932,-434.064852,9
123852,C1COCc2c1non2,3.4493,66.03,-0.2819,-0.046,0.236,0.115132,25.454,-453.90985,-453.903284,-453.90234,-453.940946,9
123853,C1CC2C1N1N=CC=C21,2.98,78.06,-0.2334,0.0243,0.2578,0.139942,25.922,-380.84066,-380.83416,-380.833216,-380.871721,9
123854,C1CC2C1N1N=CN=C21,3.6877,72.97,-0.2543,0.0091,0.2634,0.128451,24.772,-396.899562,-396.893218,-396.892274,-396.930542,9
123855,C1CC2C1N1N=NC=C21,5.3357,74.16,-0.2495,0.0055,0.255,0.127707,25.124,-396.874302,-396.867887,-396.866943,-396.905351,9
123856,c1c2c([nH]n1)CCCC2,2.7218,80.78,-0.2206,0.0291,0.2497,0.164682,28.733,-382.120342,-382.113215,-382.112271,-382.151777,9
123857,C1CCc2c([nH]nn2)C1,4.6959,77.02,-0.2361,0.0059,0.2419,0.1525,27.782,-398.158605,-398.151648,-398.150703,-398.189932,9
123858,c1c2c(on1)CCCC2,3.6376,77.14,-0.2389,-0.0025,0.2365,0.151498,27.7,-401.973586,-401.966651,-401.965706,-402.004928,9
123859,C1CCc2c(nno2)C1,4.4925,73.78,-0.2519,-0.0303,0.2216,0.138815,27.396,-418.017389,-418.010457,-418.009513,-418.048712,9
123860,c1cnn2c1CCCC2,2.9538,81.45,-0.2247,0.0293,0.2539,0.164566,28.164,-382.119497,-382.112465,-382.11152,-382.150939,9
123861,c1c2n(nn1)CCCC2,5.3563,77.08,-0.241,0.0088,0.2498,0.152562,27.214,-398.15611,-398.149216,-398.148272,-398.187488,9
123862,c1nc2n(n1)CCCC2,3.7635,76.51,-0.2468,0.0175,0.2643,0.153254,26.95,-398.184662,-398.177816,-398.176872,-398.21599,9
123863,c1c2c(n[nH]1)CCCC2,1.9234,80.86,-0.2262,0.0261,0.2523,0.16444,28.914,-382.120484,-382.113353,-382.112408,-382.151901,9
123864,C1CCc2c(n[nH]n2)C1,0.8733,76.64,-0.2453,0.0009,0.2462,0.152968,27.689,-398.164995,-398.158061,-398.157117,-398.196291,9
123865,c1c2c(no1)CCCC2,3.4264,76.72,-0.247,-0.0059,0.2411,0.151389,27.822,-401.971647,-401.964706,-401.963762,-402.003011,9
123866,C1CCc2c(non2)C1,4.4635,72.85,-0.2869,-0.0378,0.2492,0.139229,27.014,-417.999508,-417.992689,-417.991745,-418.030801,9
123867,c1cn[nH]c1N2CCC2,3.929,79.82,-0.1914,0.0427,0.234,0.150829,29.126,-398.124145,-398.116336,-398.115392,-398.157198,9
123868,c1cnoc1N2CCC2,4.2797,77.57,-0.2032,0.0158,0.219,0.137846,27.998,-417.982314,-417.974708,-417.973764,-418.015184,9
123869,c1c([nH]nn1)N2CCC2,6.1053,76.2,-0.2069,0.018,0.225,0.138691,28.118,-414.160062,-414.152413,-414.151469,-414.193058,9
123870,c1c(onn1)N2CCC2,5.7836,74.79,-0.2171,-0.0116,0.2055,0.124905,28.025,-434.025998,-434.018205,-434.017261,-434.059077,9
123871,c1c(cn[nH]1)N2CCC2,2.6379,79.4,-0.1844,0.0311,0.2155,0.150847,29.078,-398.119433,-398.111698,-398.110754,-398.152333,9
123872,c1c(nn[nH]1)N2CCC2,4.0012,76.08,-0.1964,0.0074,0.2037,0.138866,28.011,-414.161481,-414.153932,-414.152988,-414.194216,9
123873,c1c(con1)N2CCC2,4.2904,75.51,-0.2039,-0.0027,0.2012,0.137786,27.879,-417.969712,-417.96219,-417.961246,-418.002548,9
123874,c1c(nno1)N2CCC2,4.512,72.38,-0.213,-0.0304,0.1826,0.125503,27.21,-434.01559,-434.008152,-434.007208,-434.048352,9
123875,c1nc([nH]n1)N2CCC2,4.176,75.3,-0.2099,0.0333,0.2431,0.139653,27.831,-414.193167,-414.185547,-414.184603,-414.226019,9
123876,c1nc(on1)N2CCC2,3.8941,72.78,-0.2265,0.0067,0.2333,0.126709,26.717,-434.052653,-434.045192,-434.044248,-434.085511,9
123877,c1c[nH]nc1N2CCC2,1.4275,79.74,-0.1861,0.0357,0.2217,0.150801,29.197,-398.127036,-398.119272,-398.118328,-398.159844,9
123878,c1[nH]nc(n1)N2CCC2,1.5417,75.54,-0.1973,0.0213,0.2186,0.139651,27.773,-414.193175,-414.185637,-414.184693,-414.225839,9
123879,c1c(n[nH]n1)N2CCC2,1.7415,75.59,-0.2012,0.0083,0.2095,0.139481,27.847,-414.168377,-414.160806,-414.159862,-414.201127,9
123880,C1CN(C1)c2n[nH]nn2,2.4582,71.92,-0.2165,-0.0147,0.2017,0.127523,26.745,-430.211543,-430.204144,-430.2032,-430.244198,9
123881,c1conc1N2CCC2,3.3325,75.91,-0.212,0.0059,0.2179,0.137935,27.911,-417.979391,-417.971867,-417.970923,-418.01209,9
123882,c1nc(no1)N2CCC2,2.161,71.75,-0.2217,-0.0093,0.2124,0.126668,26.679,-434.04731,-434.039925,-434.038981,-434.079993,9
123883,c1c(non1)N2CCC2,4.9747,72.17,-0.2279,-0.0295,0.1983,0.125883,26.983,-434.003144,-433.995732,-433.994788,-434.03585,9
123884,C1CN(C1)c2nnon2,4.4306,68.68,-0.2391,-0.0557,0.1833,0.113709,26.217,-450.049776,-450.042428,-450.041484,-450.082513,9
123885,c1c(nncn1)N2CC2,3.2416,76.06,-0.2336,-0.0666,0.167,0.114669,26.187,-412.965343,-412.958268,-412.957323,-412.997465,9
123886,c1c(ncnn1)N2CC2,4.4737,76.29,-0.2336,-0.0576,0.176,0.114858,26.115,-412.969797,-412.96272,-412.961776,-413.00188,9
123887,c1c(nnnn1)N2CC2,6.1185,72.84,-0.2508,-0.0793,0.1715,0.101184,26.033,-428.962901,-428.955714,-428.95477,-428.995197,9
123888,c1cnnc(n1)N2CC2,2.4114,76.9,-0.2301,-0.0651,0.165,0.11471,26.155,-412.968737,-412.961674,-412.96073,-413.000768,9
123889,c1nc(nnn1)N2CC2,4.2755,72.69,-0.2456,-0.0798,0.1658,0.102362,25.525,-428.99736,-428.990293,-428.989349,-429.029447,9
123890,c1cnn2c1C=CCC2,2.4296,83.18,-0.2136,-0.024,0.1896,0.140774,26.666,-380.916105,-380.909461,-380.908517,-380.947047,9
123891,c1cnn2c1COCC2,1.8019,74.33,-0.2336,0.0216,0.2552,0.14048,26.592,-418.031021,-418.024223,-418.023279,-418.062336,9
123892,c1nc2n(n1)CCC=C2,3.6733,77.5,-0.2307,-0.0376,0.1931,0.12942,25.44,-396.978338,-396.971861,-396.970916,-397.00921,9
123893,c1nc2n(n1)CCNC2,3.0215,72.72,-0.244,0.0135,0.2575,0.141968,26.328,-414.218468,-414.211711,-414.210767,-414.24977,9
123894,c1nc2n(n1)CCOC2,2.7946,69.51,-0.2563,0.0094,0.2657,0.129114,25.395,-434.094775,-434.088164,-434.08722,-434.125956,9
123895,c1c2n(nn1)CCC=C2,4.9348,78.43,-0.2306,-0.0378,0.1929,0.128749,25.711,-396.951799,-396.945288,-396.944344,-396.982684,9
123896,c1c2n(nn1)CCNC2,4.3482,73.32,-0.2459,0.0046,0.2505,0.141297,26.58,-414.190206,-414.183402,-414.182458,-414.221562,9
123897,c1c2n(nn1)CCOC2,4.0871,70.14,-0.2502,0.0005,0.2508,0.128426,25.655,-434.066665,-434.060003,-434.059059,-434.097912,9
123898,c1c2c([nH]n1)NCCC2,3.2669,77.53,-0.1982,0.0359,0.234,0.153179,28.486,-398.160125,-398.15304,-398.152096,-398.191473,9
123899,c1c2c(on1)NCCC2,4.4485,74.54,-0.2011,0.0156,0.2167,0.13968,27.959,-418.017166,-418.010055,-418.009111,-418.048623,9
123900,C1Cc2c([nH]nn2)NC1,5.1278,73.95,-0.2109,0.0126,0.2235,0.140906,27.607,-414.197414,-414.190489,-414.189545,-414.228661,9
123901,C1CNC2=C(C1)N=NO2,5.0977,77.47,-0.22,-0.0503,0.1697,0.126164,29.513,-434.090543,-434.082513,-434.081569,-434.123503,9
123902,c1c2c([nH]n1)CCCN2,3.2617,77.62,-0.1907,0.0299,0.2206,0.153138,28.503,-398.157173,-398.15009,-398.149146,-398.188525,9
123903,C1Cc2c(nn[nH]2)NC1,5.049,74.03,-0.1986,0.0076,0.2062,0.140908,27.683,-414.197518,-414.190551,-414.189606,-414.228817,9
123904,c1c2c(on1)CCCN2,4.0882,74.04,-0.2081,-0.0015,0.2066,0.140007,27.383,-418.009908,-418.003053,-418.002109,-418.041134,9
123905,C1Cc2c(nno2)NC1,5.0701,70.73,-0.2167,-0.0294,0.1873,0.127378,27.008,-434.054753,-434.047906,-434.046962,-434.085992,9
123906,c1c2c(on1)NCCN2,4.6097,71.11,-0.1982,0.0109,0.2091,0.128534,27.169,-434.051479,-434.044659,-434.043715,-434.08262,9
123907,C1CNC2=C(N1)ON=N2,5.1781,74.32,-0.212,-0.0554,0.1566,0.114522,29.082,-450.124037,-450.1161,-450.115155,-450.156848,9
123908,c1c2c([nH]n1)NCCN2,3.53,74.22,-0.1893,0.0355,0.2248,0.141765,28.071,-414.196001,-414.189023,-414.188079,-414.227214,9
123909,C1CNc2c([nH]nn2)N1,5.2913,70.66,-0.1985,0.0113,0.2098,0.129539,27.173,-430.234828,-430.228009,-430.227065,-430.265955,9
123910,c1cnn2c1NCCC2,3.8066,78.39,-0.191,0.0428,0.2338,0.152753,28.315,-398.159021,-398.151856,-398.150912,-398.190642,9
123911,c1c2n(nn1)CCCN2,6.2156,74.3,-0.2044,0.0215,0.2259,0.140571,27.539,-414.19524,-414.188131,-414.187186,-414.226905,9
123912,c1c2c(n[nH]1)CCCN2,1.8504,77.76,-0.1904,0.0279,0.2183,0.152864,28.757,-398.157853,-398.150736,-398.149792,-398.189228,9
123913,c1c2c(no1)CCCN2,3.913,73.87,-0.2073,-0.0027,0.2046,0.139712,27.767,-418.008905,-418.001935,-418.000991,-418.040317,9
123914,c1nc2n(n1)CCCN2,4.397,73.52,-0.2101,0.0333,0.2434,0.141898,26.692,-414.230116,-414.223311,-414.222367,-414.261334,9
123915,c1c2c(n[nH]1)NCCC2,1.8066,77.99,-0.1826,0.0354,0.218,0.152445,29.402,-398.162587,-398.155149,-398.154205,-398.194275,9
123916,c1c2c(n[nH]1)NCCN2,1.4378,74.55,-0.188,0.034,0.222,0.141243,28.731,-414.198198,-414.19101,-414.190066,-414.229585,9
123917,C1Cc2c(n[nH]n2)NC1,1.8624,73.86,-0.1988,0.0089,0.2077,0.140966,28.147,-414.205987,-414.198777,-414.197833,-414.237519,9
123918,C1CNc2c(n[nH]n2)N1,2.0834,70.52,-0.1999,0.0091,0.209,0.129524,27.723,-430.243715,-430.236633,-430.235689,-430.275147,9
123919,c1c2c(no1)NCCC2,3.9339,74.07,-0.2146,0.0069,0.2215,0.140121,27.546,-418.017416,-418.010539,-418.009595,-418.048609,9
123920,c1c2c(no1)NCCN2,4.3913,70.99,-0.2071,0.0089,0.2161,0.128612,27.243,-434.053068,-434.046269,-434.045324,-434.084165,9
123921,C1Cc2c(non2)NC1,5.32,70.38,-0.2301,-0.0258,0.2043,0.127897,26.802,-434.044331,-434.037563,-434.036619,-434.075462,9
123922,C1CNc2c(non2)N1,5.9811,67.76,-0.2168,-0.012,0.2047,0.116604,26.488,-450.087223,-450.080551,-450.079607,-450.11816,9
123923,c1c2c([nH]n1)OCCC2,3.0654,73.55,-0.206,0.0405,0.2465,0.140658,27.402,-418.037736,-418.030844,-418.0299,-418.06895,9
123924,c1c2c(on1)OCCC2,4.8691,70.09,-0.2233,0.0079,0.2312,0.127664,26.192,-437.892008,-437.885358,-437.884414,-437.923097,9
123925,C1Cc2c([nH]nn2)OC1,4.5884,70.02,-0.2213,0.0128,0.234,0.128405,26.474,-434.073616,-434.066907,-434.065963,-434.104702,9
123926,C1Cc2c(onn2)OC1,5.2576,67.39,-0.2365,-0.0243,0.2123,0.114574,26.288,-453.935119,-453.9283,-453.927356,-453.966326,9
123927,c1c2c([nH]n1)CCCO2,3.7259,73.94,-0.2033,0.0246,0.2278,0.140584,27.41,-418.033658,-418.026773,-418.025829,-418.064864,9
123928,C1Cc2c(nn[nH]2)OC1,5.9744,70.16,-0.2193,0.0,0.2193,0.128573,26.278,-434.072811,-434.066143,-434.065199,-434.103873,9
123929,c1c2c(on1)CCCO2,3.8927,70.4,-0.2216,-0.0073,0.2143,0.127453,26.276,-437.885275,-437.878621,-437.877677,-437.916365,9
123930,C1Cc2c(nno2)OC1,5.3697,66.99,-0.2343,-0.0367,0.1975,0.11496,25.739,-453.928953,-453.92236,-453.921416,-453.959993,9
123931,c1c2c([nH]n1)OCCN2,3.4828,70.24,-0.1933,0.0393,0.2326,0.129195,26.998,-434.071888,-434.065103,-434.064159,-434.10296,9
123932,c1c2c(on1)OCCN2,5.0235,66.81,-0.2092,0.0061,0.2152,0.116217,25.735,-453.925375,-453.918859,-453.917915,-453.956297,9
123933,C1COc2c(nn[nH]2)N1,5.0478,66.77,-0.2035,0.0115,0.215,0.116935,26.097,-450.109038,-450.102427,-450.101483,-450.139996,9
123934,C1COc2c(nno2)N1,5.6243,64.17,-0.2193,-0.0263,0.193,0.103136,25.765,-469.969147,-469.962482,-469.961538,-470.000189,9
123935,c1c2c(on1)NCCO2,4.565,67.51,-0.204,0.0024,0.2064,0.115893,26.084,-453.924629,-453.918012,-453.917068,-453.955642,9
123936,C1COc2c(onn2)N1,6.1826,65.05,-0.209,-0.023,0.186,0.102549,26.506,-469.969425,-469.962445,-469.961501,-470.000839,9
123937,c1c2c([nH]n1)NCCO2,4.0125,70.56,-0.1952,0.0298,0.225,0.129141,27.019,-434.070861,-434.064069,-434.063125,-434.101938,9
123938,c1c2c([nH]n1)OCCO2,3.4083,66.57,-0.1991,0.0336,0.2326,0.116479,26.074,-453.945784,-453.939152,-453.938208,-453.976752,9
123939,C1COc2c([nH]nn2)N1,6.1639,66.92,-0.2089,0.0046,0.2135,0.11706,25.934,-450.108872,-450.102299,-450.101355,-450.139799,9
123940,c1c2c(on1)OCCO2,4.4699,63.25,-0.2152,-0.0006,0.2145,0.103466,24.818,-473.797934,-473.791571,-473.790627,-473.828756,9
123941,C1COc2c(nno2)O1,5.4368,60.48,-0.2271,-0.0339,0.1932,0.090546,24.698,-489.840621,-489.834178,-489.833234,-489.871488,9
123942,c1cnn2c1OCCC2,3.2816,74.47,-0.2095,0.0354,0.2449,0.140452,26.808,-418.035059,-418.028245,-418.0273,-418.066371,9
123943,c1c2n(nn1)CCCO2,5.7901,70.39,-0.226,0.0111,0.2371,0.128369,25.883,-434.069364,-434.062692,-434.061748,-434.100594,9
123944,c1c2c(n[nH]1)CCCO2,0.6696,74.1,-0.2041,0.0246,0.2287,0.140379,27.612,-418.035122,-418.028228,-418.027284,-418.066312,9
123945,c1c2c(n[nH]1)NCCO2,1.5098,70.88,-0.1928,0.0303,0.2232,0.128659,27.66,-434.074132,-434.067142,-434.066198,-434.105384,9
123946,c1c2c(no1)CCCO2,3.4049,70.27,-0.2257,-0.0079,0.2178,0.127336,26.427,-437.884832,-437.878167,-437.877223,-437.91594,9
123947,c1c2c(no1)NCCO2,3.9273,67.44,-0.2178,0.0062,0.224,0.116081,26.078,-453.92807,-453.921505,-453.920561,-453.958974,9
123948,c1nc2n(n1)CCCO2,4.7152,69.41,-0.2335,0.0245,0.258,0.129319,25.441,-434.101448,-434.094859,-434.093915,-434.132598,9
123949,c1c2c(n[nH]1)OCCC2,3.2092,73.84,-0.2107,0.027,0.2377,0.140521,27.509,-418.039152,-418.032262,-418.031317,-418.070338,9
123950,c1c2c(n[nH]1)OCCN2,3.066,70.57,-0.1984,0.0286,0.227,0.129003,27.21,-434.074515,-434.067685,-434.066741,-434.105609,9
123951,c1c2c(n[nH]1)OCCO2,2.015,66.87,-0.206,0.0267,0.2327,0.116339,26.256,-453.949986,-453.943304,-453.94236,-453.980976,9
123952,C1Cc2c(n[nH]n2)OC1,2.0452,69.77,-0.2264,0.0003,0.2266,0.129001,26.306,-434.081439,-434.074746,-434.073802,-434.112506,9
123953,C1COc2c(n[nH]n2)N1,2.6456,66.65,-0.2082,0.0048,0.2129,0.117214,26.358,-450.119205,-450.112416,-450.111472,-450.15034,9
123954,C1COc2c(n[nH]n2)O1,1.886,62.72,-0.2225,0.0001,0.2225,0.104827,25.023,-469.993797,-469.987284,-469.98634,-470.024708,9
123955,c1c2c(no1)OCCC2,4.9302,69.93,-0.2442,-0.0032,0.241,0.127607,26.236,-437.889549,-437.882911,-437.881967,-437.920638,9
123956,c1c2c(no1)OCCN2,5.0839,66.88,-0.221,-0.0013,0.2198,0.116028,25.98,-453.924644,-453.91807,-453.917125,-453.955642,9
123957,c1c2c(no1)OCCO2,4.3073,63.3,-0.2354,-0.0043,0.231,0.103507,24.822,-473.799151,-473.792811,-473.791867,-473.829951,9
123958,C1Cc2c(non2)OC1,5.4285,66.28,-0.2615,-0.0373,0.2242,0.115358,25.476,-453.915018,-453.908496,-453.907552,-453.94604,9
123959,C1COc2c(non2)N1,6.0831,63.63,-0.2372,-0.0244,0.2127,0.104046,25.166,-469.957405,-469.95098,-469.950036,-469.988228,9
123960,C1COc2c(non2)O1,5.6224,59.56,-0.2637,-0.0367,0.227,0.09141,23.938,-489.826844,-489.82064,-489.819695,-489.857564,9
123961,c1c2c([nH]n1)NC=NC2,3.3142,72.11,-0.2015,0.0058,0.2073,0.117678,26.279,-413.013337,-413.006584,-413.00564,-413.044502,9
123962,c1c2c(on1)NC=NC2,1.9685,68.71,-0.2152,-0.0174,0.1978,0.10447,25.211,-432.869151,-432.862572,-432.861628,-432.90032,9
123963,C1c2c([nH]nn2)NC=N1,5.5135,68.57,-0.2149,-0.0094,0.2054,0.105275,25.425,-429.048502,-429.041905,-429.040961,-429.079567,9
123964,C1N=CNC2=C1N=NO2,2.319,72.36,-0.2324,-0.0659,0.1664,0.090804,26.829,-448.945703,-448.938128,-448.937184,-448.978796,9
123965,c1c2c([nH]n1)CN=CN2,0.8388,72.24,-0.1968,0.0139,0.2107,0.117796,26.179,-413.015198,-413.008445,-413.0075,-413.046432,9
123966,C1c2c(nn[nH]2)NC=N1,1.7634,68.53,-0.21,-0.0068,0.2032,0.105604,25.153,-429.054666,-429.048071,-429.047127,-429.085875,9
123967,c1c2c(on1)CN=CN2,3.5888,68.57,-0.2136,-0.0169,0.1967,0.104493,25.155,-432.864631,-432.858081,-432.857137,-432.895732,9
123968,C1c2c(nno2)NC=N1,2.8375,65.33,-0.225,-0.0451,0.1799,0.091846,24.719,-448.908333,-448.90181,-448.900866,-448.939415,9
123969,c1c2c(n[nH]1)CN=CN2,4.5325,72.82,-0.1967,0.0154,0.2121,0.117394,26.606,-413.016198,-413.009357,-413.008413,-413.047483,9
123970,c1c2c(no1)CN=CN2,4.2615,69.21,-0.2181,-0.0151,0.203,0.104231,25.492,-432.866415,-432.859727,-432.858783,-432.897913,9
123971,c1c2c(n[nH]1)NC=NC2,2.3059,72.53,-0.1994,0.0136,0.213,0.117603,26.434,-413.021801,-413.014977,-413.014033,-413.053173,9
123972,C1c2c(n[nH]n2)NC=N1,2.1823,68.53,-0.213,-0.0087,0.2043,0.105796,25.404,-429.062491,-429.05577,-429.054826,-429.093919,9
123973,c1c2c(no1)NC=NC2,1.0188,68.71,-0.2271,-0.0148,0.2123,0.104538,25.191,-432.872602,-432.865939,-432.864995,-432.904796,9
123974,C1c2c(non2)NC=N1,3.4453,65.19,-0.2437,-0.0449,0.1988,0.092248,24.453,-448.897081,-448.8906,-448.889655,-448.928495,9
123975,c1c2c([nH]n1)OC=NC2,1.2968,67.22,-0.2228,-0.0045,0.2183,0.105379,24.726,-432.888533,-432.882138,-432.881193,-432.919469,9
123976,c1c2c(on1)OC=NC2,2.3958,63.65,-0.2406,-0.027,0.2136,0.092238,23.587,-452.740286,-452.734111,-452.733167,-452.771112,9
123977,C1c2c(onn2)OC=N1,2.7266,61.23,-0.2519,-0.0507,0.2012,0.078619,24.054,-468.781606,-468.774997,-468.774053,-468.812942,9
123978,c1c2c([nH]n1)CN=CO2,1.4631,67.56,-0.2228,0.0024,0.2251,0.105503,24.587,-432.887426,-432.881059,-432.880115,-432.918357,9
123979,C1c2c(nn[nH]2)OC=N1,3.8739,63.8,-0.2387,-0.0169,0.2218,0.093339,23.516,-448.924443,-448.918283,-448.917339,-448.955215,9
123980,c1c2c(on1)CN=CO2,1.8161,63.99,-0.2405,-0.0259,0.2145,0.092167,23.591,-452.736247,-452.730076,-452.729132,-452.767067,9
123981,C1c2c(nno2)OC=N1,2.7141,60.78,-0.2533,-0.0551,0.1983,0.079472,23.212,-468.778153,-468.772006,-468.771062,-468.808926,9
123982,c1c2c(n[nH]1)CN=CO2,2.929,67.86,-0.2238,0.007,0.2308,0.105256,24.854,-432.889119,-432.882728,-432.881783,-432.920039,9
123983,c1c2c(no1)CN=CO2,2.0588,64.31,-0.2479,-0.0249,0.223,0.092079,23.741,-452.737141,-452.73097,-452.730026,-452.767951,9
123984,c1c2c(n[nH]1)OC=NC2,3.2363,67.56,-0.2284,0.0046,0.233,0.105418,24.736,-432.893137,-432.886757,-432.885813,-432.92405,9
123985,C1c2c(n[nH]n2)OC=N1,0.9732,63.52,-0.2439,-0.0182,0.2257,0.093748,23.579,-448.932643,-448.926461,-448.925516,-448.963407,9
123986,c1c2c(no1)OC=NC2,2.7906,63.83,-0.2616,-0.0246,0.237,0.092324,23.551,-452.741092,-452.73495,-452.734006,-452.771886,9
123987,C1c2c(non2)OC=N1,2.8116,60.33,-0.2791,-0.057,0.2221,0.079925,22.843,-468.763977,-468.757955,-468.757011,-468.794671,9
123988,C1NC11CN2N=CC=C12,2.6289,77.09,-0.2326,0.0216,0.2542,0.127479,26.659,-396.878346,-396.871441,-396.870497,-396.909939,9
123989,C1NC11CN2N=CN=C12,2.5742,72.29,-0.2501,0.0087,0.2588,0.115982,25.507,-412.936832,-412.930055,-412.929111,-412.968433,9
123990,C1NC11CN2N=NC=C12,4.5234,73.02,-0.249,0.0014,0.2503,0.115327,25.777,-412.912033,-412.905286,-412.904342,-412.943406,9
123991,C1NC1C1=CN=CN=N1,3.0816,74.18,-0.2345,-0.0683,0.1662,0.115236,26.167,-412.965875,-412.958811,-412.957867,-412.998039,9
123992,C1NC1C1=CN=NC=N1,4.5302,74.3,-0.2335,-0.0668,0.1667,0.115298,26.121,-412.966909,-412.959857,-412.958913,-412.999043,9
123993,C1NC1C1=CN=NN=N1,5.9311,70.55,-0.2525,-0.085,0.1675,0.101589,26.071,-428.96094,-428.953762,-428.952818,-428.993273,9
123994,C1NC1C1=NC=CN=N1,2.866,75.15,-0.2335,-0.0696,0.164,0.115043,26.205,-412.96419,-412.95712,-412.956176,-412.996377,9
123995,C1NC1C1=NC=NN=N1,4.2649,70.87,-0.2511,-0.088,0.1632,0.102473,25.655,-428.990018,-428.982931,-428.981987,-429.022259,9
123996,C1C=Cc2c([nH]nn2)N1,5.0147,74.25,-0.203,-0.0124,0.1906,0.116803,26.253,-412.988486,-412.981791,-412.980847,-413.019597,9
123997,C1NC2=C(C=C1)N=NO2,4.4888,80.16,-0.2073,-0.0579,0.1494,0.1022,28.082,-432.889469,-432.881719,-432.880775,-432.922278,9
123998,c1c2c([nH]n1)NCC=C2,2.8007,77.89,-0.1948,-0.0019,0.1929,0.12923,26.995,-396.953236,-396.946477,-396.945533,-396.984267,9
123999,c1c2c(on1)NCC=C2,3.819,75.52,-0.1873,-0.0074,0.1799,0.115824,26.362,-416.811248,-416.804471,-416.803526,-416.842545,9
124000,c1c2c([nH]n1)C=CCN2,2.8504,79.02,-0.1937,-0.0205,0.1732,0.129193,27.001,-396.949835,-396.9431,-396.942156,-396.980805,9
124001,C1C=Cc2c(nn[nH]2)N1,4.2289,75.8,-0.187,-0.031,0.156,0.11713,26.069,-412.990754,-412.984161,-412.983216,-413.02165,9
124002,c1c2c(on1)C=CCN2,3.9515,75.2,-0.2068,-0.0411,0.1657,0.115964,25.96,-416.800591,-416.794033,-416.793089,-416.831508,9
124003,C1C=Cc2c(nno2)N1,4.8226,72.54,-0.2006,-0.0566,0.1439,0.103552,25.453,-432.845401,-432.838884,-432.83794,-432.876292,9
124004,c1cnn2c1NCC=C2,3.3401,79.01,-0.1935,-0.0068,0.1867,0.128891,26.686,-396.954418,-396.94771,-396.946766,-396.985466,9
124005,c1c2n(nn1)C=CCN2,5.6347,74.51,-0.2109,-0.0259,0.185,0.116745,25.793,-412.988576,-412.981979,-412.981035,-413.019596,9
124006,c1c2c(n[nH]1)C=CCN2,1.8494,78.55,-0.1959,-0.0075,0.1885,0.1291,27.153,-396.95105,-396.944276,-396.943332,-396.982087,9
124007,c1c2c(no1)C=CCN2,3.9199,74.3,-0.2132,-0.0316,0.1816,0.115899,26.177,-416.80118,-416.794472,-416.793528,-416.832588,9
124008,c1nc2n(n1)C=CCN2,3.7374,73.34,-0.2067,-0.0171,0.1896,0.117558,25.459,-413.021978,-413.015395,-413.014451,-413.053083,9
124009,c1c2c(n[nH]1)NCC=C2,1.3815,79.65,-0.1791,-0.0003,0.1788,0.129012,27.449,-396.959597,-396.952705,-396.951761,-396.990691,9
124010,C1C=Cc2c(n[nH]n2)N1,1.727,75.37,-0.1915,-0.0194,0.1721,0.11735,26.344,-413.000838,-412.994072,-412.993127,-413.031925,9
124011,c1c2c(no1)NCC=C2,3.6243,75.54,-0.2072,-0.0205,0.1867,0.116168,26.151,-416.812529,-416.80589,-416.804946,-416.843614,9
124012,C1C=Cc2c(non2)N1,5.5665,71.51,-0.2227,-0.0477,0.175,0.103964,25.384,-432.8377,-432.831158,-432.830214,-432.868753,9
124013,C1NC2C1N1N=CC=C21,1.7068,74.51,-0.2324,0.0133,0.2457,0.1288,25.099,-396.878796,-396.872458,-396.871514,-396.909677,9
124014,C1NC2C1N1N=CN=C21,2.4286,69.53,-0.2506,-0.0024,0.2482,0.117285,23.944,-412.937132,-412.930959,-412.930015,-412.967913,9
124015,C1NC2C1N1N=NC=C21,3.9383,70.67,-0.2463,-0.0044,0.2419,0.116537,24.314,-412.911915,-412.905666,-412.904722,-412.942766,9
124016,c1c2c(on1)N=CNC2,6.6336,70.36,-0.2102,-0.0295,0.1807,0.105298,24.527,-432.875587,-432.869168,-432.868224,-432.906641,9
124017,C1NC=[NH+]C2=C1N=N[N-]2,11.9847,73.28,-0.1987,-0.0569,0.1418,0.105848,24.926,-429.023818,-429.017352,-429.016408,-429.05482,9
124018,C1c2c(onn2)N=CN1,6.7458,66.75,-0.2246,-0.0474,0.1772,0.092722,24.099,-448.91751,-448.911144,-448.9102,-448.948471,9
124019,C1c2c(nn[nH]2)N=CN1,7.6679,69.61,-0.2066,-0.0071,0.1995,0.105735,24.947,-429.053231,-429.04666,-429.045716,-429.084434,9
124020,C1c2c(nno2)N=CN1,6.5047,66.57,-0.217,-0.0406,0.1764,0.091763,24.905,-448.912113,-448.905463,-448.904519,-448.943307,9
124021,c1c2c(n[nH]1)N=CNC2,4.9552,74.04,-0.1942,0.0089,0.2031,0.117899,26.069,-413.021604,-413.014807,-413.013863,-413.053194,9
124022,C1c2c(n[nH]n2)N=CN1,3.8179,69.63,-0.2085,-0.009,0.1994,0.106523,24.768,-429.064363,-429.057848,-429.056904,-429.095512,9
124023,C1c2c(non2)N=CN1,6.8181,66.14,-0.2381,-0.0449,0.1932,0.092861,23.982,-448.897884,-448.891548,-448.890604,-448.928927,9
124024,C1OC11CN2N=CC=C12,2.4631,73.23,-0.2438,0.0145,0.2583,0.114697,25.856,-416.759355,-416.752589,-416.751645,-416.790809,9
124025,C1OC11CN2N=CN=C12,3.3091,68.44,-0.2626,-0.0004,0.2622,0.103149,24.725,-432.816043,-432.80942,-432.808476,-432.847437,9
124026,C1OC11CN2N=NC=C12,4.5556,69.11,-0.2608,-0.0047,0.2561,0.102528,24.982,-432.792334,-432.785716,-432.784772,-432.823613,9
124027,C1OC1C1=CN=CN=N1,2.1526,70.17,-0.2429,-0.077,0.1659,0.10235,25.401,-432.845356,-432.838394,-432.83745,-432.877427,9
124028,C1OC1C1=CN=NC=N1,3.2492,70.29,-0.2417,-0.0767,0.165,0.102403,25.354,-432.846247,-432.839298,-432.838354,-432.87829,9
124029,C1OC1C1=CN=NN=N1,4.5566,66.57,-0.2615,-0.0949,0.1666,0.088666,25.321,-448.839239,-448.832157,-448.831213,-448.871499,9
124030,C1OC1C1=NC=CN=N1,3.0817,71.11,-0.2418,-0.0774,0.1645,0.102245,25.396,-432.844411,-432.837454,-432.83651,-432.876519,9
124031,C1OC1C1=NC=NN=N1,3.3087,66.9,-0.2597,-0.0968,0.1629,0.089633,24.862,-448.869148,-448.862169,-448.861224,-448.901321,9
124032,C1C=Cc2c([nH]nn2)O1,4.3919,70.84,-0.2073,-0.0198,0.1874,0.104152,25.129,-432.863405,-432.856874,-432.85593,-432.894589,9
124033,C1OC2=C(C=C1)N=NO2,4.7295,75.88,-0.2201,-0.0696,0.1504,0.089218,27.011,-452.760052,-452.752384,-452.75144,-452.793607,9
124034,c1c2c([nH]n1)OCC=C2,2.4227,74.32,-0.1964,-0.0082,0.1882,0.11663,25.948,-416.829493,-416.822896,-416.821952,-416.86047,9
124035,c1c2c(on1)OCC=C2,4.1967,70.53,-0.2107,-0.0225,0.1881,0.103433,24.895,-436.682239,-436.6758,-436.674856,-436.71324,9
124036,c1c2c([nH]n1)C=CCO2,3.1358,75.49,-0.1972,-0.0277,0.1695,0.116563,25.965,-416.824491,-416.817916,-416.816972,-416.855398,9
124037,C1C=Cc2c(nn[nH]2)O1,5.4973,71.46,-0.2102,-0.0422,0.1679,0.104452,24.89,-432.862492,-432.856098,-432.855154,-432.893323,9
124038,c1c2c(on1)C=CCO2,3.5723,71.75,-0.2118,-0.0488,0.163,0.103348,24.862,-436.673937,-436.667564,-436.66662,-436.704776,9
124039,C1C=Cc2c(nno2)O1,5.1239,68.26,-0.2237,-0.0677,0.1561,0.090772,24.384,-452.716834,-452.710493,-452.709549,-452.747668,9
124040,c1cnn2c1OCC=C2,2.3258,75.02,-0.2164,-0.0187,0.1977,0.116229,25.465,-416.827299,-416.82081,-416.819866,-416.858256,9
124041,c1c2c(cnn1)OCO2,4.7054,66.73,-0.231,-0.0328,0.1982,0.091939,23.491,-452.753115,-452.746833,-452.745889,-452.784296,9
124042,c1c2n(nn1)C=CCO2,4.9966,70.56,-0.2362,-0.0385,0.1977,0.104073,24.545,-432.859605,-432.853236,-432.852292,-432.890522,9
124043,c1c2c(n[nH]1)C=CCO2,1.0591,75.31,-0.1997,-0.0149,0.1847,0.116421,26.162,-416.827022,-416.8204,-416.819456,-416.857989,9
124044,c1c2c(no1)C=CCO2,3.4581,71.03,-0.2253,-0.0401,0.1851,0.103416,24.928,-436.676005,-436.669607,-436.668662,-436.706953,9
124045,c1nc2n(n1)C=CCO2,3.7782,69.31,-0.2308,-0.0309,0.1999,0.104929,24.174,-432.89127,-432.884959,-432.884015,-432.922166,9
124046,c1c2c(n[nH]1)OCC=C2,2.9654,75.28,-0.2009,-0.0108,0.1902,0.116485,26.144,-416.832356,-416.825714,-416.82477,-416.863356,9
124047,C1C=Cc2c(n[nH]n2)O1,1.7226,70.96,-0.2143,-0.0301,0.1842,0.10486,24.974,-432.872345,-432.865848,-432.864904,-432.903347,9
124048,c1c2c(no1)OCC=C2,4.5232,71.32,-0.2294,-0.0316,0.1978,0.103532,24.863,-436.682518,-436.676093,-436.675149,-436.713587,9
124049,C1C=Cc2c(non2)O1,5.4758,67.38,-0.2487,-0.0589,0.1899,0.091276,24.052,-452.706242,-452.699887,-452.698943,-452.737529,9
124050,C1OC2C1N1N=CC=C21,1.749,71.09,-0.2451,0.0069,0.252,0.115996,24.215,-416.756008,-416.749807,-416.748862,-416.786825,9
124051,C1OC2C1N1N=CN=C21,3.3411,66.18,-0.2663,-0.0083,0.258,0.104407,23.103,-432.812564,-432.806514,-432.805569,-432.843294,9
124052,C1OC2C1N1N=NC=C21,4.1983,67.16,-0.2609,-0.01,0.2509,0.103749,23.399,-432.788561,-432.782459,-432.781514,-432.819332,9
124053,c1c2c([nH]n1)N=COC2,1.6744,69.78,-0.2148,-0.023,0.1918,0.105694,24.403,-432.895917,-432.889444,-432.8885,-432.927433,9
124054,c1c2c(on1)N=COC2,4.3753,66.02,-0.2324,-0.0468,0.1856,0.092456,23.374,-452.744414,-452.738132,-452.737188,-452.775716,9
124055,C1c2c([nH]nn2)N=CO1,2.8676,65.65,-0.2301,-0.0372,0.1929,0.093447,23.477,-448.93015,-448.923871,-448.922927,-448.96134,9
124056,C1c2c(onn2)N=CO1,4.263,62.43,-0.2475,-0.0648,0.1826,0.079741,23.053,-468.784338,-468.778074,-468.77713,-468.815541,9
124057,c1c2c([nH]n1)COC=N2,3.504,69.3,-0.2147,-0.0109,0.2038,0.105259,24.639,-432.888322,-432.881738,-432.880794,-432.920209,9
124058,c1c2c(on1)COC=N2,2.4791,65.18,-0.232,-0.0344,0.1976,0.092053,23.618,-452.738322,-452.731988,-452.731044,-452.769646,9
124059,C1c2c(nno2)N=CO1,4.0046,63.08,-0.238,-0.0554,0.1826,0.078498,24.071,-468.781559,-468.774824,-468.77388,-468.813237,9
124060,c1c2c(n[nH]1)COC=N2,1.5113,69.79,-0.214,-0.0025,0.2116,0.105268,24.745,-432.89361,-432.887027,-432.886083,-432.925906,9
124061,c1c2c(no1)COC=N2,1.6988,66.05,-0.2372,-0.0274,0.2098,0.092131,23.652,-452.742043,-452.735697,-452.734753,-452.773805,9
124062,c1c2c(n[nH]1)N=COC2,4.2387,69.69,-0.2186,-0.0075,0.2111,0.105307,24.668,-432.893842,-432.887255,-432.886311,-432.926445,9
124063,C1c2c(n[nH]n2)N=CO1,2.1652,65.33,-0.2339,-0.0245,0.2094,0.093803,23.467,-448.934553,-448.928241,-448.927296,-448.965918,9
124064,c1c2c(no1)N=COC2,4.8063,65.56,-0.2511,-0.0346,0.2165,0.0923,23.506,-452.742212,-452.735884,-452.73494,-452.774013,9
124065,C1c2c(non2)N=CO1,4.3929,61.9,-0.2674,-0.06,0.2075,0.080056,22.741,-468.76638,-468.760228,-468.759284,-468.797608,9
124066,c1cn[nH]c1C2COC2,2.7622,74.01,-0.2364,0.0165,0.2529,0.139304,27.518,-418.001837,-417.994472,-417.993528,-418.034429,9
124067,c1cnoc1C2COC2,3.5622,71.31,-0.2552,-0.0201,0.2352,0.125857,26.732,-437.854256,-437.846872,-437.845927,-437.887338,9
124068,c1c([nH]nn1)C2COC2,3.8184,70.3,-0.2565,-0.0064,0.2501,0.12682,26.731,-434.036128,-434.028659,-434.027715,-434.069844,9
124069,c1c(onn1)C2COC2,3.4771,67.84,-0.2643,-0.0466,0.2177,0.11328,26.3,-453.895393,-453.888011,-453.887067,-453.928522,9
124070,c1c(cn[nH]1)C2COC2,3.4434,73.76,-0.2399,0.0175,0.2574,0.139013,27.773,-417.999445,-417.991863,-417.990919,-418.032772,9
124071,c1c(nn[nH]1)C2COC2,3.2994,70.05,-0.2513,-0.008,0.2433,0.126677,26.802,-434.037882,-434.030383,-434.029438,-434.07174,9
124072,c1c(con1)C2COC2,1.7368,69.66,-0.2574,-0.0209,0.2364,0.125711,26.731,-437.848126,-437.840653,-437.839709,-437.882008,9
124073,c1c(nno1)C2COC2,1.9263,66.48,-0.262,-0.0471,0.2149,0.113038,26.314,-453.892041,-453.884585,-453.88364,-453.926025,9
124074,c1nc([nH]n1)C2COC2,2.1475,69.31,-0.2591,0.0025,0.2616,0.127894,26.265,-434.065586,-434.058412,-434.057468,-434.098098,9
124075,c1nc(on1)C2COC2,1.6587,66.53,-0.2635,-0.0357,0.2278,0.114392,25.567,-453.918555,-453.911303,-453.910359,-453.951794,9
124076,c1c[nH]nc1C2COC2,3.2856,73.97,-0.242,0.0183,0.2603,0.138872,27.857,-418.002711,-417.995106,-417.994162,-418.036232,9
124077,c1[nH]nc(n1)C2COC2,3.8743,69.64,-0.2409,-0.0007,0.2401,0.127524,26.532,-434.065136,-434.057728,-434.056784,-434.098931,9
124078,c1c(n[nH]n1)C2COC2,1.5575,69.73,-0.2515,-0.009,0.2425,0.127454,26.546,-434.043635,-434.03621,-434.035266,-434.077076,9
124079,C1C(CO1)c2n[nH]nn2,1.8415,66.03,-0.2529,-0.0349,0.218,0.115328,25.524,-450.083546,-450.076298,-450.075354,-450.11688,9
124080,c1conc1C2COC2,1.355,69.91,-0.2576,-0.0139,0.2437,0.125757,26.761,-437.85272,-437.845347,-437.844403,-437.885843,9
124081,c1nc(no1)C2COC2,2.224,65.6,-0.2534,-0.0313,0.2222,0.114235,25.625,-453.916434,-453.909125,-453.908181,-453.950023,9
124082,c1c(non1)C2COC2,2.5698,66.08,-0.2696,-0.0485,0.2211,0.113657,25.845,-453.87601,-453.868764,-453.86782,-453.909062,9
124083,C1C(CO1)c2nnon2,1.632,62.73,-0.266,-0.0785,0.1874,0.101121,25.286,-469.919337,-469.912027,-469.911083,-469.953724,9
124084,c1cnn(c1)C2COC2,0.847,74.4,-0.2462,0.0132,0.2594,0.138494,27.351,-417.997002,-417.989489,-417.988544,-418.030696,9
124085,c1cn(nn1)C2COC2,2.8246,70.21,-0.2631,-0.0073,0.2559,0.12643,26.36,-434.033255,-434.025893,-434.024949,-434.066835,9
124086,c1ncn(n1)C2COC2,1.6751,69.49,-0.2675,-0.0024,0.2651,0.127182,26.07,-434.057705,-434.050347,-434.049403,-434.091397,9
124087,c1nncn1C2COC2,4.7556,69.04,-0.2556,0.0066,0.2623,0.126546,26.42,-434.045568,-434.038129,-434.037185,-434.079393,9
124088,c1nnnn1C2COC2,4.5751,65.73,-0.2836,-0.0223,0.2612,0.114384,25.411,-450.073268,-450.066018,-450.065074,-450.10673,9
124089,c1cnn(n1)C2COC2,1.4518,70.93,-0.2565,-0.0122,0.2443,0.127225,26.06,-434.041296,-434.034072,-434.033128,-434.074221,9
124090,c1nnn(n1)C2COC2,2.4577,66.57,-0.267,-0.0355,0.2315,0.11504,25.156,-450.07885,-450.071711,-450.070767,-450.111946,9
124091,C1C(CO1)n2nnnn2,3.5748,62.82,-0.2799,-0.0564,0.2235,0.102218,24.522,-466.099544,-466.092478,-466.091533,-466.132517,9
124092,c1c2c([nH]n1)OCOC2,1.924,66.16,-0.2173,0.0311,0.2484,0.116924,25.62,-453.955252,-453.948679,-453.947735,-453.986252,9
124093,c1c2c([nH]n1)COCO2,2.7863,66.5,-0.2165,0.015,0.2315,0.116798,25.64,-453.949648,-453.943064,-453.94212,-453.98066,9
124094,c1c2c(on1)COCO2,2.5759,63.08,-0.2351,-0.0178,0.2172,0.103596,24.537,-473.799824,-473.793472,-473.792528,-473.830706,9
124095,C1c2c(nn[nH]2)OCO1,5.0982,62.87,-0.2328,-0.0103,0.2224,0.104708,24.54,-469.987604,-469.981232,-469.980288,-470.018477,9
124096,C1c2c(nno2)OCO1,3.9841,59.88,-0.2475,-0.0483,0.1992,0.090956,24.135,-489.842582,-489.836259,-489.835315,-489.873426,9
124097,c1c2c(on1)OCOC2,3.7762,62.81,-0.235,-0.002,0.233,0.103837,24.474,-473.808189,-473.801833,-473.800889,-473.839089,9
124098,C1c2c(onn2)OCO1,4.011,60.26,-0.2482,-0.0347,0.2134,0.090563,24.709,-489.849817,-489.843213,-489.842269,-489.880934,9
124099,c1c2c(cnn1)COC2,2.9115,72.79,-0.2353,-0.0467,0.1886,0.115563,24.983,-416.823129,-416.816401,-416.815456,-416.855287,9
124100,c1c2c(n[nH]1)OCOC2,3.4574,66.35,-0.2232,0.0176,0.2408,0.116831,25.698,-453.957228,-453.950659,-453.949715,-453.988196,9
124101,c1c2c(no1)OCOC2,4.1029,62.61,-0.2564,-0.0131,0.2433,0.103822,24.474,-473.806335,-473.800007,-473.799062,-473.837208,9
124102,c1c2c(n[nH]1)COCO2,1.8647,66.56,-0.2165,0.0152,0.2317,0.116696,25.788,-453.952865,-453.946298,-453.945354,-453.983819,9
124103,C1c2c(n[nH]n2)OCO1,1.5513,62.4,-0.2394,-0.0099,0.2295,0.105224,24.53,-469.997637,-469.991261,-469.990316,-470.028482,9
124104,c1c2c(no1)COCO2,2.3669,62.9,-0.2382,-0.0179,0.2203,0.103575,24.638,-473.801185,-473.794844,-473.7939,-473.832046,9
124105,C1c2c(non2)OCO1,4.1766,59.1,-0.2748,-0.0482,0.2266,0.091489,23.742,-489.829829,-489.82362,-489.822676,-489.860619,9
124106,CC#Cc1c(cn[nH]1)C,2.828,89.94,-0.2154,-0.0075,0.2079,0.13613,32.451,-380.884268,-380.874795,-380.873851,-380.921049,9
124107,CC#Cc1c(cno1)C,3.8348,86.85,-0.2301,-0.0324,0.1977,0.122991,31.35,-400.733979,-400.724796,-400.723852,-400.770118,9
124108,CC#Cc1c(nn[nH]1)C,4.9525,85.97,-0.2292,-0.023,0.2062,0.123915,31.474,-396.922853,-396.913547,-396.912603,-396.959962,9
124109,CC#Cc1c(nno1)C,4.9862,83.24,-0.244,-0.0522,0.1918,0.110557,30.749,-416.777777,-416.768691,-416.767747,-416.813896,9
124110,CC#Cc1cn[nH]c1C,2.658,88.47,-0.2092,0.0114,0.2205,0.136182,32.465,-380.885875,-380.876458,-380.875514,-380.922169,9
124111,CC#Cc1c([nH]nn1)C,4.7325,84.75,-0.2221,-0.0026,0.2195,0.124052,31.405,-396.920764,-396.911593,-396.910649,-396.956566,9
124112,CC#Cc1cnoc1C,3.5454,84.54,-0.2261,-0.0164,0.2096,0.122922,31.471,-400.738024,-400.728807,-400.727863,-400.77494,9
124113,CC#Cc1c(onn1)C,4.5288,81.47,-0.2353,-0.0374,0.1979,0.110324,31.019,-416.779278,-416.770144,-416.769199,-416.815732,9
124114,CC#Cc1c(cn[nH]1)N,3.0495,87.54,-0.1907,-0.003,0.1877,0.125462,32.327,-396.928964,-396.919847,-396.918902,-396.964035,9
124115,CC#Cc1c(cno1)N,4.3833,84.76,-0.2054,-0.0278,0.1777,0.112302,31.118,-416.778625,-416.769751,-416.768807,-416.813886,9
124116,CC#Cc1c(nn[nH]1)N,4.6619,83.84,-0.2023,-0.0191,0.1833,0.113496,31.189,-412.971163,-412.962305,-412.96136,-413.006283,9
124117,CC#Cc1c(nno1)N,5.1416,81.46,-0.2156,-0.0486,0.167,0.100037,30.383,-432.824645,-432.815908,-432.814964,-432.85974,9
124118,CC#Cc1cn[nH]c1N,3.3956,85.18,-0.195,0.0252,0.2203,0.125496,32.271,-396.93268,-396.92357,-396.922626,-396.967763,9
124119,CC#Cc1c([nH]nn1)N,5.4416,81.84,-0.2064,0.0092,0.2155,0.113223,31.297,-412.966888,-412.957992,-412.957048,-413.00172,9
124120,CC#Cc1cnoc1N,4.0254,81.64,-0.2035,0.0064,0.2099,0.11229,31.361,-416.78967,-416.780803,-416.779859,-416.824707,9
124121,CC#CC1=C(N)ON=N1,4.8763,82.53,-0.215,-0.0624,0.1526,0.097928,33.659,-432.856644,-432.846493,-432.845549,-432.893349,9
124122,CC#Cc1c(nn[nH]1)O,3.5147,79.66,-0.2172,-0.025,0.1921,0.10125,29.769,-432.848375,-432.839863,-432.838919,-432.883267,9
124123,CC#Cc1cn[nH]c1O,2.7604,80.65,-0.2057,0.0231,0.2288,0.113144,31.0,-416.811089,-416.802307,-416.801363,-416.846152,9
124124,CC#Cc1cc(n[nH]1)C,2.4872,91.82,-0.2181,-0.0082,0.2099,0.136021,32.565,-380.886551,-380.877154,-380.87621,-380.92263,9
124125,CC#Cc1cc(no1)C,3.372,88.58,-0.2341,-0.0321,0.202,0.122879,31.462,-400.736949,-400.7278,-400.726856,-400.77319,9
124126,CC#Cc1cc(n[nH]1)N,2.2326,88.27,-0.1998,-0.006,0.1938,0.125355,32.398,-396.934797,-396.925679,-396.924735,-396.970217,9
124127,CC#Cc1cc(no1)N,3.416,84.94,-0.2247,-0.0283,0.1964,0.11233,31.121,-416.78604,-416.777205,-416.776261,-416.82216,9
124128,CC#Cc1cc(n[nH]1)O,2.6965,83.44,-0.2156,-0.012,0.2036,0.113,31.119,-416.814759,-416.80595,-416.805006,-416.850432,9
124129,CC#Cc1cc(no1)O,2.5146,80.42,-0.2364,-0.0354,0.201,0.100088,29.69,-436.66453,-436.656064,-436.65512,-436.699527,9
124130,CC#Cc1ccnn1C,2.8762,90.1,-0.2181,-0.0096,0.2085,0.136151,31.821,-380.878578,-380.869231,-380.868287,-380.915354,9
124131,CC#Cc1cnn(c1)C,2.2693,90.85,-0.2095,0.0103,0.2199,0.136044,31.945,-380.877308,-380.867878,-380.866933,-380.915236,9
124132,CC#Cc1cn(nn1)C,4.3141,86.95,-0.2243,-0.0044,0.2199,0.123973,30.965,-396.912921,-396.903766,-396.902822,-396.949232,9
124133,CC#Cc1cncnn1,3.4996,85.16,-0.2362,-0.0747,0.1615,0.101211,27.869,-395.715416,-395.70731,-395.706366,-395.750045,9
124134,CC#Cc1cnncn1,4.4546,85.28,-0.2382,-0.0817,0.1565,0.101313,27.791,-395.716512,-395.708419,-395.707474,-395.751103,9
124135,CC#Cc1cnnn1C,5.3035,85.38,-0.2336,-0.0248,0.2088,0.124132,30.869,-396.915453,-396.906307,-396.905363,-396.952317,9
124136,CC#Cc1cnnnn1,6.4154,81.67,-0.2536,-0.0976,0.156,0.087519,27.769,-411.709722,-411.701474,-411.70053,-411.744892,9
124137,CC#Cc1c[nH]nc1C,1.8512,88.03,-0.2104,0.0108,0.2212,0.136016,32.632,-380.88597,-380.87657,-380.875626,-380.922514,9
124138,CC#Cc1c[nH]nc1N,1.6698,85.23,-0.1946,0.0127,0.2073,0.125437,32.479,-396.935522,-396.926453,-396.925509,-396.970544,9
124139,CC#Cc1c[nH]nc1O,1.9048,81.12,-0.2056,0.0086,0.2142,0.11311,31.133,-416.812816,-416.804039,-416.803095,-416.847957,9
124140,CC#Cc1conc1C,3.4385,83.42,-0.2306,-0.017,0.2136,0.122941,31.538,-400.736245,-400.727085,-400.726141,-400.772689,9
124141,CC#Cc1conc1N,3.8214,80.44,-0.2241,-0.0135,0.2106,0.112475,31.247,-416.786595,-416.777806,-416.776862,-416.821409,9
124142,CC#Cc1conc1O,2.2517,76.6,-0.2307,-0.0194,0.2113,0.100209,29.728,-436.662261,-436.653775,-436.652831,-436.697631,9
124143,CC#Cc1[nH]nc(n1)C,3.1471,86.6,-0.2347,-0.0223,0.2123,0.124536,31.294,-396.948714,-396.939567,-396.938622,-396.984602,9
124144,CC#Cc1nc(no1)C,2.5119,83.0,-0.2575,-0.0476,0.2099,0.111326,30.297,-416.800655,-416.791691,-416.790747,-416.83741,9
124145,CC#Cc1[nH]nc(n1)N,2.6272,83.37,-0.2084,-0.0195,0.1888,0.114009,31.052,-412.999956,-412.991139,-412.990195,-413.035409,9
124146,CC#Cc1nc(no1)N,2.4252,79.56,-0.234,-0.0432,0.1908,0.100866,29.994,-432.852562,-432.84394,-432.842995,-432.888092,9
124147,CC#Cc1[nH]nc(n1)O,4.0652,78.54,-0.2268,-0.0282,0.1987,0.101759,29.596,-432.877409,-432.868935,-432.86799,-432.912364,9
124148,CC#Cc1nc(no1)O,4.3099,75.04,-0.2535,-0.0538,0.1997,0.088504,28.54,-452.727614,-452.719287,-452.718342,-452.763415,9
124149,CC#Cc1nccnn1,2.1379,85.52,-0.2354,-0.0713,0.1641,0.101038,27.876,-395.713508,-395.705393,-395.704449,-395.748524,9
124150,CC#Cc1ncnn1C,3.9111,84.97,-0.2364,-0.0234,0.213,0.124832,30.56,-396.939263,-396.930183,-396.929239,-396.975358,9
124151,CC#Cc1ncnnn1,4.2374,81.03,-0.2521,-0.0946,0.1574,0.088431,27.315,-411.738829,-411.730674,-411.72973,-411.774399,9
124152,CC#Cc1ccn(n1)C,1.9459,91.02,-0.2133,0.0042,0.2175,0.135875,31.974,-380.876006,-380.86658,-380.865636,-380.913783,9
124153,CC#Cc1ncn(n1)C,2.3953,86.05,-0.2274,-0.0072,0.2202,0.124593,30.704,-396.936606,-396.927496,-396.926551,-396.973063,9
124154,CC#Cc1cnn(n1)C,0.3939,86.92,-0.2273,-0.0133,0.2141,0.124469,30.703,-396.919884,-396.910686,-396.909741,-396.957077,9
124155,CC#Cc1nnn(n1)C,2.4269,82.45,-0.2459,-0.0278,0.218,0.112362,29.768,-412.957999,-412.949044,-412.9481,-412.994605,9
124156,CC#Cc1[nH]c(=O)[nH]n1,3.9812,78.63,-0.2186,-0.0263,0.1922,0.101509,29.841,-432.891628,-432.883018,-432.882074,-432.9271,9
124157,CC#Cc1cc([nH]n1)C,2.3849,90.24,-0.2142,0.0057,0.2199,0.135941,32.543,-380.883521,-380.874049,-380.873105,-380.920674,9
124158,CC#Cc1nc([nH]n1)C,2.2762,85.26,-0.2262,-0.0051,0.2211,0.124332,31.359,-396.946367,-396.937077,-396.936133,-396.982978,9
124159,CC#Cc1cc([nH]n1)N,3.142,86.42,-0.2043,0.0102,0.2145,0.125094,32.447,-396.928477,-396.919242,-396.918298,-396.964427,9
124160,CC#Cc1nc([nH]n1)N,2.8906,81.58,-0.2147,0.0006,0.2152,0.113731,31.199,-412.99618,-412.987256,-412.986312,-413.032111,9
124161,CC#Cc1nc([nH]n1)O,1.2915,76.75,-0.2251,-0.0059,0.2191,0.10157,29.726,-432.87594,-432.867401,-432.866456,-432.91191,9
124162,CC#Cc1c(c[nH]n1)C,1.9237,88.06,-0.2149,0.0047,0.2196,0.135977,32.564,-380.881583,-380.872135,-380.871191,-380.918606,9
124163,CC#Cc1c(c[nH]n1)N,2.3127,85.6,-0.1936,0.0059,0.1995,0.125343,32.388,-396.926036,-396.916937,-396.915993,-396.961192,9
124164,CC#Cc1c(n[nH]n1)C,1.0098,83.81,-0.2284,-0.0133,0.2151,0.12447,31.316,-396.92658,-396.917338,-396.916394,-396.964127,9
124165,CC#Cc1c(n[nH]n1)N,1.811,81.42,-0.2073,-0.011,0.1963,0.113899,31.198,-412.975406,-412.966557,-412.965613,-413.01024,9
124166,CC#Cc1c(n[nH]n1)O,0.7228,77.43,-0.2201,-0.0163,0.2038,0.101511,29.863,-432.851149,-432.842588,-432.841644,-432.88605,9
124167,CC#CC1=NOC(=N)O1,3.9656,75.76,-0.2485,-0.0537,0.1949,0.087733,28.481,-452.708545,-452.700227,-452.699282,-452.744063,9
124168,CC#Cc1[nH]c(=O)on1,6.7273,73.51,-0.2506,-0.0468,0.2038,0.088501,28.661,-452.745799,-452.737432,-452.736488,-452.781233,9
124169,CC#Cc1noc(=O)o1,5.7639,70.25,-0.2717,-0.0616,0.2101,0.075869,27.251,-472.615617,-472.607517,-472.606572,-472.651067,9
124170,CC#Cc1cc(on1)C,3.1155,85.96,-0.241,-0.0231,0.2179,0.12278,31.51,-400.735616,-400.726385,-400.725441,-400.773025,9
124171,CC#Cc1nc(on1)C,1.4795,80.95,-0.252,-0.0346,0.2174,0.111175,30.385,-416.800239,-416.791154,-416.79021,-416.836987,9
124172,CC#Cc1cc(on1)N,3.5854,82.54,-0.2177,-0.0129,0.2048,0.112015,31.449,-416.785174,-416.776232,-416.775288,-416.821782,9
124173,CC#Cc1nc(on1)N,2.3175,77.37,-0.2365,-0.0224,0.2141,0.100699,30.229,-432.854675,-432.84599,-432.845046,-432.890307,9
124174,CC#Cc1c(con1)C,3.5197,83.36,-0.2445,-0.0252,0.2194,0.122919,31.457,-400.730951,-400.721747,-400.720803,-400.767903,9
124175,CC#Cc1c(con1)N,4.1991,80.89,-0.2152,-0.0244,0.1908,0.112221,31.282,-416.774738,-416.765858,-416.764914,-416.809702,9
124176,CC#Cc1c(non1)C,4.8014,79.56,-0.2584,-0.0497,0.2088,0.110812,30.572,-416.759321,-416.750293,-416.749348,-416.796179,9
124177,CC#Cc1c(non1)N,5.4756,76.92,-0.2408,-0.046,0.1948,0.100293,30.339,-432.808769,-432.800125,-432.799181,-432.843527,9
124178,CC#CCc1ccn[nH]1,3.0314,82.4,-0.2297,0.031,0.2607,0.136827,31.303,-380.872403,-380.863346,-380.862402,-380.909683,9
124179,CC#CCc1ccno1,2.9497,79.25,-0.2518,-0.0106,0.2412,0.123543,30.39,-400.721948,-400.71304,-400.712096,-400.758633,9
124180,CC#CCc1cnn[nH]1,5.3481,78.36,-0.2474,0.0077,0.2551,0.124717,30.279,-396.908083,-396.89918,-396.898236,-396.945001,9
124181,CC#CCc1cnno1,4.5421,75.05,-0.2651,-0.0365,0.2286,0.110864,30.034,-416.765239,-416.756359,-416.755414,-416.801669,9
124182,CC#CCc1c[nH]nc1,2.0566,82.05,-0.2327,0.0238,0.2565,0.136779,31.447,-380.868074,-380.858981,-380.858037,-380.904902,9
124183,CC#CCc1c[nH]nn1,4.3932,77.97,-0.2465,0.0008,0.2473,0.124569,30.484,-396.908314,-396.899423,-396.898478,-396.944407,9
124184,CC#CCc1cnoc1,3.247,78.14,-0.2511,-0.0106,0.2405,0.12363,30.361,-400.718291,-400.709402,-400.708458,-400.75479,9
124185,CC#CCc1conn1,4.1891,74.39,-0.2599,-0.0379,0.222,0.111022,29.915,-416.763251,-416.75444,-416.753496,-416.79914,9
124186,CC#CCc1[nH]ncn1,3.7049,77.62,-0.2541,0.0161,0.2702,0.125491,30.043,-396.93731,-396.928516,-396.927572,-396.9731,9
124187,CC#CCc1ncno1,1.9211,74.48,-0.2606,-0.0256,0.235,0.112091,29.223,-416.78679,-416.778055,-416.777111,-416.823227,9
124188,CC#CCc1cc[nH]n1,2.0573,82.21,-0.2356,0.0239,0.2595,0.136597,31.555,-380.871626,-380.862528,-380.861584,-380.909096,9
124189,CC#CCc1nc[nH]n1,2.4457,78.16,-0.2402,0.0086,0.2488,0.125274,30.213,-396.933418,-396.924533,-396.923589,-396.970961,9
124190,CC#CCc1cn[nH]n1,0.6694,77.68,-0.2482,-0.0039,0.2443,0.125186,30.233,-396.913223,-396.904293,-396.903349,-396.950741,9
124191,CC#CCc1ccon1,3.1128,78.36,-0.2527,-0.0091,0.2436,0.123535,30.453,-400.722117,-400.713255,-400.712311,-400.758402,9
124192,CC#CCc1ncon1,1.3469,74.3,-0.253,-0.0261,0.2269,0.112114,29.237,-416.785594,-416.776882,-416.775938,-416.822764,9
124193,CC#CCc1cnon1,4.0767,74.42,-0.2639,-0.0438,0.2201,0.111415,29.539,-416.746047,-416.73729,-416.736346,-416.782422,9
124194,CC#CCc1nnon1,2.9397,71.35,-0.2645,-0.0711,0.1935,0.099029,28.911,-432.788805,-432.780123,-432.779179,-432.825138,9
124195,CC#CCn1cccn1,2.9733,83.04,-0.2362,0.0247,0.2609,0.136567,30.883,-380.864154,-380.855199,-380.854255,-380.900479,9
124196,CC#CCn1ccnn1,5.1923,78.96,-0.2557,0.0015,0.2572,0.124487,29.936,-396.900684,-396.891869,-396.890925,-396.936992,9
124197,CC#CCn1cncn1,4.0158,78.2,-0.2603,0.0112,0.2716,0.125268,29.601,-396.926238,-396.917409,-396.916465,-396.9633,9
124198,CC#CCn1cnnc1,6.2513,77.67,-0.2483,0.0117,0.26,0.124601,29.973,-396.913307,-396.904398,-396.903454,-396.950618,9
124199,CC#CCn1cnnn1,6.7154,74.42,-0.2785,-0.0135,0.265,0.112473,28.993,-412.941723,-412.932973,-412.932029,-412.978569,9
124200,CC#CCn1nccn1,0.977,79.07,-0.2575,-0.003,0.2545,0.125058,29.652,-396.906428,-396.897623,-396.896679,-396.943571,9
124201,CC#CCn1ncnn1,3.3039,75.03,-0.2687,-0.0247,0.244,0.112971,28.71,-412.945491,-412.936832,-412.935888,-412.982278,9
124202,CC#CCn1nnnn1,5.264,71.15,-0.28,-0.0459,0.2341,0.100078,28.12,-428.966352,-428.957728,-428.956784,-429.003339,9
124203,CC(=N)Nc1ccno1,5.1827,76.16,-0.225,-0.0141,0.2109,0.124867,30.326,-434.069684,-434.06131,-434.060366,-434.103772,9
124204,CC(=[NH2+])NC1=CN=N[N-]1,13.7163,84.79,-0.1987,-0.0531,0.1456,0.125318,31.129,-430.218489,-430.209942,-430.208998,-430.252236,9
124205,CC(=N)Nc1cnno1,7.0146,73.45,-0.2311,-0.027,0.2042,0.111895,30.187,-450.107712,-450.099188,-450.098244,-450.142132,9
124206,CC(=N)Nc1c[nH]nn1,3.8505,75.95,-0.2157,-0.0107,0.2051,0.126387,29.987,-430.250876,-430.242769,-430.241825,-430.284482,9
124207,CC(=N)Nc1cnoc1,5.5331,73.82,-0.2153,-0.0038,0.2116,0.124918,30.435,-434.065911,-434.057477,-434.056533,-434.099802,9
124208,CC(=N)Nc1conn1,4.9502,70.41,-0.2272,-0.0318,0.1954,0.112639,29.607,-450.113494,-450.105232,-450.104288,-450.147175,9
124209,CC(=N)Nc1[nH]ncn1,1.0153,75.72,-0.2296,-0.0062,0.2234,0.127114,29.706,-430.279202,-430.271098,-430.270154,-430.31296,9
124210,CC(=N)Nc1ncno1,4.8846,71.42,-0.2425,-0.0183,0.2242,0.113614,28.913,-450.135998,-450.127819,-450.126875,-450.169917,9
124211,CC(=N)Nc1cc[nH]n1,1.2045,78.62,-0.1993,0.0217,0.221,0.138182,31.439,-414.222259,-414.213688,-414.212744,-414.256227,9
124212,CC(=N)Nc1nc[nH]n1,3.7542,73.4,-0.2208,0.0014,0.2223,0.126921,29.96,-430.2868,-430.278536,-430.277592,-430.320395,9
124213,CC(=N)Nc1cn[nH]n1,2.1809,75.68,-0.2199,-0.0117,0.2082,0.127077,29.76,-430.256173,-430.248071,-430.247127,-430.28997,9
124214,CC(=N)Nc1n[nH]nn1,4.3325,70.67,-0.2309,-0.0206,0.2103,0.114145,29.17,-446.294566,-446.286217,-446.285273,-446.32969,9
124215,CC(=N)Nc1ccon1,2.8646,74.33,-0.2266,-0.0063,0.2203,0.125252,30.099,-434.073135,-434.06485,-434.063906,-434.106896,9
124216,CC(=N)Nc1ncon1,3.8132,70.35,-0.2384,-0.0177,0.2208,0.113417,29.086,-450.132503,-450.124307,-450.123363,-450.166284,9
124217,CC(=N)Nc1cnon1,5.5946,70.37,-0.2434,-0.0362,0.2072,0.113097,29.23,-450.097054,-450.088893,-450.087949,-450.130719,9
124218,CC(=N)Nc1nnon1,3.3964,66.51,-0.2642,-0.076,0.1882,0.10068,28.448,-466.138923,-466.130906,-466.129962,-466.172341,9
124219,CC(=N)OC1=CC=NN1,1.8584,72.3,-0.2419,0.0047,0.2466,0.125203,29.918,-434.090021,-434.081737,-434.080793,-434.124018,9
124220,CC(=N)OC1=CC=NO1,4.0236,68.76,-0.2514,-0.0044,0.2469,0.111977,28.881,-453.940841,-453.932684,-453.93174,-453.9749,9
124221,CC(=N)OC1=CN=NO1,2.3622,72.94,-0.2533,-0.0741,0.1793,0.09767,31.358,-470.013095,-470.003846,-470.002902,-470.048581,9
124222,CC(=N)OC1=CNN=C1,2.743,71.58,-0.2491,0.008,0.2572,0.125237,29.88,-434.086749,-434.07841,-434.077466,-434.121606,9
124223,CC(=N)OC1=CNN=N1,4.1194,69.17,-0.2377,0.0015,0.2392,0.113523,28.775,-450.128656,-450.120655,-450.119711,-450.162125,9
124224,CC(=N)OC1=CON=C1,2.4435,68.09,-0.2675,-0.0274,0.24,0.111903,28.895,-453.933777,-453.92562,-453.924676,-453.968195,9
124225,CC(=N)OC1=CON=N1,3.518,65.27,-0.2729,-0.056,0.2169,0.099226,28.45,-469.97772,-469.969589,-469.968645,-470.012709,9
124226,CC(=N)OC1=NC=NO1,3.4972,64.1,-0.2846,-0.0193,0.2653,0.100587,27.628,-470.005661,-469.997689,-469.996745,-470.039659,9
124227,CC(=N)OC1=NNC=C1,3.9428,72.92,-0.2356,0.0097,0.2453,0.125296,30.084,-434.093965,-434.085641,-434.084697,-434.128672,9
124228,CC(=N)OC1=NNC=N1,1.0435,67.42,-0.2578,0.0087,0.2666,0.113886,28.576,-450.153695,-450.145623,-450.144679,-450.1875,9
124229,CC(=N)OC1=NNN=C1,1.3867,68.83,-0.2517,-0.0166,0.2351,0.113744,28.831,-450.132603,-450.124446,-450.123502,-450.167458,9
124230,CC(=N)OC1=NNN=N1,2.3988,63.91,-0.2823,-0.0278,0.2546,0.101569,27.612,-466.169945,-466.161988,-466.161043,-466.203832,9
124231,CC(=N)OC1=NOC=C1,3.8871,69.27,-0.2655,-0.0205,0.245,0.11216,28.891,-453.943053,-453.934997,-453.934053,-453.976973,9
124232,CC(=N)OC1=NOC=N1,2.2485,63.92,-0.2841,-0.0253,0.2588,0.100653,27.608,-470.004029,-469.996107,-469.995163,-470.037782,9
124233,CC(=N)OC1=NON=C1,3.5278,65.56,-0.2821,-0.0552,0.2269,0.099901,28.064,-469.964177,-469.956231,-469.955286,-469.997994,9
124234,CC(=N)OC1=NON=N1,1.9986,61.92,-0.2949,-0.0829,0.212,0.087511,27.343,-486.006685,-485.998828,-485.997884,-486.040487,9
124235,Cc1cn[nH]c1C(=O)C,1.7733,78.06,-0.2472,-0.0517,0.1955,0.13602,31.787,-418.060568,-418.051639,-418.050695,-418.094735,9
124236,Cc1cnoc1C(=O)C,1.0102,74.39,-0.2637,-0.0695,0.1942,0.122731,30.809,-437.911744,-437.902926,-437.901982,-437.946141,9
124237,Cc1c([nH]nn1)C(=O)C,3.5125,74.08,-0.264,-0.0656,0.1984,0.123758,30.829,-434.097458,-434.088595,-434.08765,-434.132666,9
124238,Cc1c(onn1)C(=O)C,1.5047,70.57,-0.2771,-0.0858,0.1913,0.110145,30.303,-453.953956,-453.945212,-453.944268,-453.988216,9
124239,Cc1c(cn[nH]1)C(=O)C,1.681,76.85,-0.2399,-0.0284,0.2115,0.136197,31.638,-418.066333,-418.057404,-418.05646,-418.100699,9
124240,Cc1c(nn[nH]1)C(=O)C,3.3726,73.44,-0.2497,-0.041,0.2087,0.123918,30.764,-434.103556,-434.094769,-434.093825,-434.137848,9
124241,Cc1c(cno1)C(=O)C,1.1568,73.29,-0.2572,-0.0498,0.2074,0.122787,30.793,-437.916606,-437.907838,-437.906893,-437.950915,9
124242,Cc1c(nno1)C(=O)C,1.1526,70.28,-0.264,-0.0586,0.2054,0.109964,30.603,-453.960839,-453.952034,-453.95109,-453.994997,9
124243,CC(=O)c1c(cn[nH]1)N,1.2359,76.63,-0.2059,-0.0436,0.1623,0.125341,31.627,-434.112774,-434.104229,-434.103285,-434.145989,9
124244,CC(=O)c1c(cno1)N,2.0309,72.99,-0.2251,-0.0609,0.1643,0.112205,30.429,-453.964195,-453.955835,-453.95489,-453.99752,9
124245,CC(=O)c1c(nn[nH]1)N,2.7154,72.58,-0.2206,-0.0561,0.1645,0.113182,30.691,-450.153784,-450.145382,-450.144438,-450.186932,9
124246,CC(=O)c1c(nno1)N,1.6509,69.35,-0.2367,-0.078,0.1588,0.09969,29.893,-470.008565,-470.000235,-469.999291,-470.041871,9
124247,CC(=O)c1cn[nH]c1N,2.0608,74.55,-0.2148,-0.0216,0.1932,0.125557,31.347,-434.121138,-434.112676,-434.111732,-434.15429,9
124248,CC(=O)c1cnoc1N,1.0167,71.08,-0.2273,-0.0299,0.1974,0.111703,30.796,-453.978931,-453.970245,-453.9693,-454.012895,9
124249,CC(=O)C1=C(N)ON=N1,2.4475,71.03,-0.2582,-0.0791,0.1791,0.098427,32.233,-470.046442,-470.037159,-470.036214,-470.080981,9
124250,CC(=O)c1c(cn[nH]1)O,3.2278,71.79,-0.2289,-0.058,0.171,0.113303,29.579,-453.992099,-453.983993,-453.983049,-454.025119,9
124251,CC(=O)c1c(nno1)O,3.1759,64.4,-0.264,-0.0948,0.1692,0.087648,27.771,-489.883266,-489.87545,-489.874506,-489.916224,9
124252,CC(=O)c1cn[nH]c1O,0.8541,69.93,-0.2344,-0.0374,0.197,0.113453,29.02,-454.00424,-453.996286,-453.995342,-454.037232,9
124253,Cc1cc([nH]n1)C(=O)C,2.0408,79.26,-0.2537,-0.0521,0.2016,0.135706,31.982,-418.062312,-418.053292,-418.052348,-418.096738,9
124254,Cc1cc(on1)C(=O)C,1.1613,75.11,-0.2637,-0.0694,0.1943,0.122579,30.94,-437.914067,-437.905277,-437.904333,-437.948182,9
124255,CC(=O)c1cc(n[nH]1)N,2.2844,76.13,-0.214,-0.0498,0.1642,0.12503,31.862,-434.111018,-434.102306,-434.101361,-434.144587,9
124256,CC(=O)c1cc(no1)N,2.0895,71.82,-0.2431,-0.066,0.1771,0.111987,30.675,-453.963661,-453.955188,-453.954243,-453.997173,9
124257,CC(=O)c1cc(n[nH]1)O,3.35,71.37,-0.2358,-0.0557,0.1801,0.112748,30.502,-453.990109,-453.981745,-453.980801,-454.0234,9
124258,CC(=O)c1cc(no1)O,1.3169,67.34,-0.2671,-0.073,0.1941,0.099742,29.173,-473.8412,-473.833084,-473.832139,-473.874473,9
124259,CC(=O)c1cncnn1,0.2725,70.49,-0.2509,-0.0938,0.1571,0.101122,27.301,-432.893896,-432.886198,-432.885254,-432.9268,9
124260,CC(=O)c1cnncn1,2.7668,70.32,-0.2471,-0.106,0.1411,0.101096,27.281,-432.892788,-432.88509,-432.884146,-432.925733,9
124261,CC(=O)c1cnnnn1,2.8512,66.35,-0.2675,-0.1213,0.1461,0.087265,27.324,-448.885323,-448.877454,-448.87651,-448.918544,9
124262,Cc1c(c[nH]n1)C(=O)C,4.3094,76.82,-0.2409,-0.0318,0.2091,0.136096,31.817,-418.064826,-418.055995,-418.05505,-418.098717,9
124263,CC(=O)c1c[nH]nc1N,3.6445,74.68,-0.2068,-0.03,0.1768,0.125569,31.52,-434.120391,-434.11194,-434.110995,-434.153539,9
124264,CC(=O)c1c[nH]nc1O,5.4362,70.16,-0.2335,-0.0458,0.1877,0.11364,29.295,-454.000254,-453.992292,-453.991348,-454.033158,9
124265,Cc1c(con1)C(=O)C,2.61,72.34,-0.2587,-0.053,0.2057,0.12284,30.876,-437.913936,-437.905239,-437.904295,-437.947838,9
124266,CC(=O)c1conc1N,2.326,69.76,-0.2342,-0.0534,0.1808,0.112324,30.555,-453.96957,-453.961238,-453.960294,-454.002764,9
124267,CC(=O)c1conc1O,4.9289,65.63,-0.2654,-0.07,0.1954,0.100369,28.308,-473.846679,-473.838853,-473.837909,-473.879604,9
124268,Cc1nc(on1)C(=O)C,1.5176,70.02,-0.2751,-0.084,0.191,0.110834,29.909,-453.972723,-453.964084,-453.96314,-454.006853,9
124269,CC(=O)c1[nH]nc(n1)N,1.8338,71.46,-0.2252,-0.0624,0.1628,0.113863,30.339,-450.182125,-450.173712,-450.172768,-450.215586,9
124270,CC(=O)c1nc(no1)N,4.2886,66.69,-0.2525,-0.0804,0.1721,0.100384,29.633,-470.026698,-470.018368,-470.017424,-470.060255,9
124271,CC(=O)c1nc(no1)O,4.4482,62.3,-0.281,-0.0907,0.1904,0.088055,28.137,-489.900532,-489.892513,-489.891569,-489.933918,9
124272,CC(=O)c1nccnn1,2.5891,70.76,-0.2504,-0.0891,0.1613,0.100815,27.377,-432.88822,-432.880497,-432.879553,-432.921393,9
124273,CC(=O)c1ncnnn1,0.288,65.93,-0.2663,-0.1172,0.1491,0.088043,26.926,-448.910634,-448.902838,-448.901894,-448.944071,9
124274,CC(=O)c1[nH]c(=O)[nH]n1,2.7382,67.39,-0.2413,-0.0707,0.1705,0.101332,29.099,-470.07436,-470.066114,-470.06517,-470.108241,9
124275,Cc1cc(n[nH]1)C(=O)C,4.6487,78.18,-0.2385,-0.033,0.2056,0.135877,31.868,-418.065416,-418.056361,-418.055417,-418.100111,9
124276,CC(=O)c1cc([nH]n1)N,4.9599,74.63,-0.221,-0.0305,0.1904,0.12499,31.779,-434.110849,-434.102011,-434.101066,-434.144848,9
124277,Cc1c[nH]nc1C(=O)C,4.0487,76.93,-0.2389,-0.0342,0.2047,0.136095,31.808,-418.063226,-418.054336,-418.053392,-418.097335,9
124278,CC(=O)c1c(c[nH]n1)N,3.8182,75.25,-0.2025,-0.0336,0.1689,0.125541,31.436,-434.112926,-434.104454,-434.10351,-434.146264,9
124279,CC(=O)c1c(c[nH]n1)O,3.4043,70.81,-0.224,-0.0474,0.1766,0.113496,29.448,-453.994147,-453.986109,-453.985165,-454.027329,9
124280,Cc1c(n[nH]n1)C(=O)C,2.4555,72.59,-0.2524,-0.0491,0.2033,0.124403,30.651,-434.106907,-434.098155,-434.097211,-434.141061,9
124281,CC(=O)c1c(n[nH]n1)N,1.9326,70.92,-0.2231,-0.047,0.1761,0.113917,30.357,-450.161661,-450.153334,-450.15239,-450.194917,9
124282,CC(=O)c1c(n[nH]n1)O,3.1201,66.32,-0.2516,-0.0631,0.1885,0.102027,28.134,-470.039374,-470.031561,-470.030617,-470.072277,9
124283,CC(=O)C1=NOC(=N)O1,3.0289,63.78,-0.2702,-0.0927,0.1775,0.08722,28.11,-489.882694,-489.874618,-489.873674,-489.916454,9
124284,CC(=O)c1[nH]c(=O)on1,3.5028,62.12,-0.2738,-0.0905,0.1832,0.088212,28.061,-489.926043,-489.91801,-489.917066,-489.959654,9
124285,CC(=O)c1noc(=O)o1,3.5819,58.4,-0.2968,-0.1005,0.1963,0.07537,26.883,-509.789122,-509.781262,-509.780318,-509.822732,9
124286,Cc1cc(no1)C(=O)C,2.2878,73.83,-0.2584,-0.0576,0.2008,0.122549,30.962,-437.915217,-437.906344,-437.9054,-437.949662,9
124287,Cc1nc(no1)C(=O)C,4.6084,68.79,-0.2615,-0.0678,0.1938,0.110783,29.913,-453.974525,-453.965789,-453.964845,-454.009148,9
124288,CC(=O)c1cc(on1)N,3.4287,70.65,-0.2287,-0.0511,0.1776,0.111766,30.94,-453.965134,-453.956544,-453.9556,-453.998877,9
124289,CC(=O)c1nc(on1)N,5.7368,65.43,-0.2563,-0.0596,0.1967,0.100239,29.843,-470.02935,-470.020994,-470.02005,-470.062948,9
124290,Cc1conc1C(=O)C,1.5592,72.23,-0.26,-0.0602,0.1998,0.122866,30.836,-437.910063,-437.901328,-437.900384,-437.944161,9
124291,CC(=O)c1c(con1)N,1.8334,70.47,-0.2202,-0.0613,0.1589,0.112241,30.502,-453.958278,-453.949941,-453.948996,-453.991593,9
124292,Cc1c(non1)C(=O)C,1.3669,68.35,-0.2752,-0.0797,0.1955,0.11056,30.055,-453.937372,-453.928735,-453.92779,-453.971443,9
124293,CC(=O)c1c(non1)N,2.0425,66.24,-0.2503,-0.0793,0.1709,0.100043,29.767,-469.991717,-469.983471,-469.982527,-470.024948,9
124294,CC(=O)c1c(non1)O,0.1632,61.83,-0.2717,-0.0809,0.1908,0.087615,28.289,-489.858761,-489.850749,-489.849804,-489.892166,9
124295,CC(=O)Cc1ccn[nH]1,4.72,74.93,-0.2308,-0.0312,0.1996,0.136587,30.562,-418.055054,-418.046578,-418.045634,-418.08924,9
124296,CC(=O)Cc1ccno1,1.1145,72.1,-0.2463,-0.0356,0.2107,0.123184,29.829,-437.903455,-437.894942,-437.893997,-437.938476,9
124297,CC(=O)Cc1cnn[nH]1,6.48,70.93,-0.2488,-0.0408,0.208,0.124463,29.549,-434.091494,-434.083168,-434.082224,-434.125564,9
124298,CC(=O)Cc1cnno1,5.1999,67.66,-0.2695,-0.0371,0.2324,0.110302,29.507,-453.945733,-453.937173,-453.936229,-453.980905,9
124299,CC(=O)Cc1c[nH]nc1,0.5151,74.25,-0.2319,-0.0124,0.2195,0.13657,30.731,-418.049446,-418.040753,-418.039809,-418.084982,9
124300,CC(=O)Cc1c[nH]nn1,2.3799,70.68,-0.2491,-0.0194,0.2297,0.124144,29.883,-434.090464,-434.081998,-434.081054,-434.125006,9
124301,CC(=O)Cc1cnoc1,5.2414,70.68,-0.2502,-0.0238,0.2265,0.123098,29.878,-437.899732,-437.891253,-437.890309,-437.934339,9
124302,CC(=O)Cc1conn1,4.1312,66.93,-0.267,-0.0361,0.2308,0.110512,29.352,-453.945319,-453.936871,-453.935927,-453.980153,9
124303,CC(=O)Cc1[nH]ncn1,4.1265,70.22,-0.2543,-0.0381,0.2162,0.125162,29.309,-434.12058,-434.112283,-434.111339,-434.15472,9
124304,CC(=O)Cc1ncno1,3.9074,67.17,-0.2655,-0.0298,0.2357,0.111416,28.806,-453.968063,-453.959617,-453.958673,-454.003109,9
124305,CC(=O)Cc1cc[nH]n1,4.244,74.32,-0.231,-0.0084,0.2226,0.136312,30.936,-418.052693,-418.044009,-418.043065,-418.087849,9
124306,CC(=O)Cc1nc[nH]n1,2.2637,70.43,-0.2416,-0.0079,0.2336,0.124611,29.788,-434.115183,-434.106626,-434.105682,-434.150091,9
124307,CC(=O)Cc1cn[nH]n1,2.7522,70.5,-0.2513,-0.0179,0.2334,0.124753,29.712,-434.094495,-434.086018,-434.085073,-434.129145,9
124308,CC(=O)Cc1ccon1,0.4676,70.66,-0.25,-0.0317,0.2183,0.123257,29.796,-437.90281,-437.89432,-437.893376,-437.938068,9
124309,CC(=O)Cc1ncon1,2.6285,66.55,-0.2568,-0.027,0.2298,0.111458,28.813,-453.966891,-453.958516,-453.957572,-454.001528,9
124310,CC(=O)Cc1cnon1,4.6959,67.05,-0.2693,-0.0413,0.228,0.110954,29.01,-453.927891,-453.919558,-453.918614,-453.962344,9
124311,CC(=O)Cc1nnon1,4.7063,63.58,-0.2701,-0.0702,0.1999,0.098272,28.511,-469.970176,-469.961746,-469.960802,-470.005299,9
124312,CC(=O)Cn1cccn1,2.8405,75.53,-0.2349,-0.0253,0.2096,0.135958,30.435,-418.044783,-418.036182,-418.035238,-418.079792,9
124313,CC(=O)Cn1ccnn1,4.8197,71.46,-0.2516,-0.0362,0.2154,0.123929,29.474,-434.081619,-434.073204,-434.072259,-434.116115,9
124314,CC(=O)Cn1cncn1,4.7055,70.65,-0.2609,-0.0353,0.2256,0.124664,29.152,-434.106351,-434.097922,-434.096978,-434.141276,9
124315,CC(=O)Cn1cnnc1,7.7205,70.27,-0.248,-0.0416,0.2064,0.12401,29.538,-434.093416,-434.084894,-434.08395,-434.128371,9
124316,CC(=O)Cn1cnnn1,6.9256,67.01,-0.2794,-0.0476,0.2318,0.111915,28.516,-450.122563,-450.114248,-450.113304,-450.157069,9
124317,CC(=O)Cn1nccn1,2.573,71.62,-0.2504,-0.0234,0.227,0.124393,29.226,-434.087634,-434.079143,-434.078198,-434.122763,9
124318,CC(=O)Cn1ncnn1,4.5654,67.47,-0.2693,-0.0347,0.2346,0.112304,28.293,-450.126254,-450.117916,-450.116972,-450.161037,9
124319,CC(=O)Cn1nnnn1,6.7222,63.76,-0.2842,-0.0473,0.2369,0.099345,27.715,-466.146793,-466.138448,-466.137503,-466.182107,9
124320,Cc1cnn(c1)C(=O)C,1.9355,78.8,-0.2498,-0.0387,0.2111,0.135783,31.281,-418.069975,-418.061172,-418.060227,-418.104064,9
124321,Cc1cn(nn1)C(=O)C,0.9964,74.19,-0.2635,-0.059,0.2045,0.123329,30.554,-434.105221,-434.096443,-434.095499,-434.139586,9
124322,CC(=O)n1cc(cn1)N,2.8407,76.51,-0.2122,-0.0345,0.1777,0.12501,31.156,-434.114408,-434.105869,-434.104925,-434.147849,9
124323,CC(=O)n1cc(nn1)N,1.6833,71.85,-0.2234,-0.0559,0.1674,0.112764,30.319,-450.152932,-450.14453,-450.143586,-450.186311,9
124324,CC(=O)n1cc(nn1)O,0.4634,66.86,-0.2451,-0.0635,0.1815,0.100476,28.914,-470.030945,-470.022899,-470.021955,-470.064042,9
124325,Cc1ccn(n1)C(=O)C,2.0803,78.82,-0.2573,-0.0377,0.2196,0.13569,31.348,-418.073263,-418.064528,-418.063584,-418.107126,9
124326,CC(=O)n1ccc(n1)N,3.1842,76.53,-0.2195,-0.0305,0.1889,0.125175,31.068,-434.123866,-434.115474,-434.11453,-434.157023,9
124327,CC(=O)n1ccc(n1)O,1.7424,71.32,-0.2412,-0.038,0.2031,0.112945,29.604,-454.002786,-453.994736,-453.993792,-454.035724,9
124328,Cc1ncn(n1)C(=O)C,1.8507,73.57,-0.2716,-0.0524,0.2192,0.124149,30.208,-434.134052,-434.125461,-434.124517,-434.167863,9
124329,CC(=O)n1cnc(n1)N,2.6117,71.26,-0.23,-0.0451,0.1849,0.113726,29.934,-450.187313,-450.179086,-450.178142,-450.220393,9
124330,CC(=O)n1cnc(n1)O,0.5344,66.1,-0.2548,-0.0544,0.2004,0.101466,28.394,-470.063464,-470.055571,-470.054627,-470.096346,9
124331,CC(=O)N1C=NNC1=N,3.5741,70.29,-0.2155,-0.0314,0.1841,0.112592,30.248,-450.154908,-450.146367,-450.145422,-450.18899,9
124332,CC(=O)n1cn[nH]c1=O,4.4042,64.66,-0.2435,-0.0416,0.2019,0.101179,28.715,-470.065715,-470.057673,-470.056729,-470.098929,9
124333,CC(=O)N1C=NOC1=N,4.0795,66.33,-0.2477,-0.0457,0.202,0.100158,28.606,-470.013611,-470.005668,-470.004724,-470.04672,9
124334,CC(=O)n1cnoc1=O,5.8493,60.88,-0.2787,-0.0565,0.2222,0.088199,27.459,-489.919645,-489.911877,-489.910932,-489.952682,9
124335,Cc1cnn(n1)C(=O)C,3.2471,75.24,-0.2722,-0.0534,0.2188,0.123796,30.302,-434.107629,-434.098975,-434.098031,-434.14168,9
124336,CC(=O)n1ncc(n1)N,3.8397,73.1,-0.2332,-0.0474,0.1857,0.113264,30.048,-450.157307,-450.149017,-450.148073,-450.190523,9
124337,CC(=O)n1ncc(n1)O,2.0672,67.98,-0.2566,-0.0554,0.2011,0.101021,28.574,-470.035129,-470.027194,-470.026249,-470.068106,9
124338,Cc1ccnn1C(=O)C,1.4209,77.45,-0.2483,-0.0371,0.2112,0.1361,31.079,-418.07082,-418.062314,-418.06137,-418.104146,9
124339,CC(=O)n1c(ccn1)N,1.6661,74.54,-0.2082,-0.0295,0.1787,0.125262,30.906,-434.123979,-434.115752,-434.114808,-434.156773,9
124340,Cc1ncnn1C(=O)C,1.0129,72.27,-0.2725,-0.0509,0.2216,0.124463,30.003,-434.133598,-434.125187,-434.124243,-434.16698,9
124341,CC(=O)n1c(ncn1)N,0.9178,69.36,-0.2315,-0.0386,0.193,0.113716,29.876,-450.193209,-450.185002,-450.184058,-450.226139,9
124342,CC(=O)n1c(ncn1)O,2.9264,64.92,-0.2606,-0.0585,0.202,0.101884,27.378,-470.069101,-470.061527,-470.060582,-470.101604,9
124343,CC(=O)N1N=CNC1=N,5.9753,71.04,-0.218,-0.0187,0.1993,0.112819,30.051,-450.160646,-450.152371,-450.151427,-450.193852,9
124344,CC(=O)n1c(=O)[nH]cn1,5.5568,65.4,-0.2453,-0.0296,0.2157,0.101226,28.57,-470.072037,-470.064071,-470.063127,-470.10505,9
124345,CC(=O)N1N=COC1=N,4.411,66.74,-0.2424,-0.0308,0.2116,0.100448,28.469,-470.03553,-470.027598,-470.026653,-470.068559,9
124346,CC(=O)n1c(=O)ocn1,4.8369,61.25,-0.2708,-0.0425,0.2284,0.088594,27.271,-489.942827,-489.935095,-489.934151,-489.975731,9
124347,Cc1nnn(n1)C(=O)C,0.8813,70.41,-0.2869,-0.0742,0.2127,0.11145,29.521,-450.145628,-450.137012,-450.136068,-450.179879,9
124348,CC(=O)n1nc(nn1)N,1.7187,68.16,-0.248,-0.0686,0.1794,0.101021,29.285,-466.19765,-466.189449,-466.188505,-466.230876,9
124349,CC(=O)n1nc(nn1)O,2.4501,63.09,-0.278,-0.0786,0.1994,0.088768,27.703,-486.071537,-486.06368,-486.062736,-486.104572,9
124350,Cc1cnnn1C(=O)C,1.6672,72.83,-0.264,-0.0577,0.2062,0.123758,30.311,-434.104119,-434.095631,-434.094687,-434.137626,9
124351,CC(=O)n1c(cnn1)N,2.7038,70.29,-0.2236,-0.05,0.1736,0.112821,30.237,-450.15616,-450.147944,-450.147,-450.189106,9
124352,CC(=O)N1N=NNC1=N,3.1982,67.4,-0.2402,-0.0517,0.1885,0.100275,29.317,-466.176615,-466.168358,-466.167414,-466.20996,9
124353,CC(=O)n1c(=O)[nH]nn1,2.9428,61.79,-0.2732,-0.0615,0.2117,0.088652,27.837,-486.085684,-486.077755,-486.076811,-486.11881,9
124354,CC(=O)N1N=NOC1=N,2.0898,63.44,-0.2701,-0.0716,0.1985,0.087415,28.021,-486.037689,-486.029755,-486.028811,-486.070828,9
124355,CC(=O)n1c(=O)onn1,3.78,58.01,-0.2982,-0.0812,0.217,0.075479,26.851,-505.941913,-505.934165,-505.933221,-505.974964,9
124356,CC(=O)Nc1ccn[nH]1,4.6832,74.54,-0.2161,-0.0029,0.2132,0.125327,30.72,-434.118701,-434.110006,-434.109062,-434.153581,9
124357,CC(=O)Nc1ccno1,6.1896,72.12,-0.2323,-0.0201,0.2122,0.112104,29.467,-453.96852,-453.960064,-453.95912,-454.003759,9
124358,CC(=O)Nc1cnno1,6.6641,68.72,-0.2481,-0.0404,0.2077,0.099398,29.221,-470.010477,-470.002029,-470.001085,-470.045045,9
124359,CC(=O)Nc1c[nH]nc1,5.4979,74.39,-0.2134,0.0116,0.225,0.125709,30.455,-434.118199,-434.109624,-434.10868,-434.153479,9
124360,CC(=O)Nc1c[nH]nn1,1.1846,70.0,-0.229,-0.0036,0.2255,0.113825,29.134,-450.163897,-450.155641,-450.154697,-450.198309,9
124361,CC(=O)Nc1cnoc1,4.881,69.69,-0.2335,-0.0157,0.2178,0.112582,29.271,-453.969414,-453.961096,-453.960152,-454.004074,9
124362,CC(=O)Nc1conn1,3.7378,66.09,-0.2462,-0.042,0.2042,0.100184,28.534,-470.016013,-470.007831,-470.006887,-470.050273,9
124363,CC(=O)Nc1ncno1,4.6303,66.74,-0.2617,-0.0332,0.2286,0.101054,28.001,-470.038394,-470.030273,-470.029329,-470.072487,9
124364,CC(=O)Nc1cc[nH]n1,2.5898,74.12,-0.218,0.0102,0.2281,0.125838,30.318,-434.127186,-434.118713,-434.117769,-434.16168,9
124365,CC(=O)Nc1nc[nH]n1,3.1383,69.64,-0.232,0.0011,0.233,0.114123,29.097,-450.184405,-450.176063,-450.175119,-450.218946,9
124366,CC(=O)Nc1cn[nH]n1,3.4291,69.64,-0.2343,-0.0087,0.2256,0.114278,29.082,-450.167438,-450.159121,-450.158176,-450.202078,9
124367,CC(=O)Nc1n[nH]nn1,5.1263,66.13,-0.2534,-0.0295,0.2238,0.101746,28.164,-466.198756,-466.190516,-466.189571,-466.23374,9
124368,CC(=O)Nc1ccon1,1.4723,69.74,-0.2479,-0.0168,0.2311,0.112726,29.106,-453.977073,-453.968833,-453.967889,-454.011397,9
124369,CC(=O)Nc1ncon1,4.3149,65.61,-0.261,-0.0298,0.2311,0.100949,28.093,-470.035767,-470.027643,-470.026698,-470.069833,9
124370,CC(=O)Nc1cnon1,4.5008,65.87,-0.2659,-0.0461,0.2198,0.100528,28.249,-469.999861,-469.991736,-469.990792,-470.034111,9
124371,CC(=O)Nc1nnon1,4.8063,62.46,-0.2799,-0.0724,0.2074,0.087886,27.66,-486.037003,-486.028907,-486.027963,-486.071154,9
124372,CC(=O)Oc1ccn[nH]1,3.6702,69.77,-0.2325,-0.0211,0.2114,0.113148,28.826,-453.997263,-453.989161,-453.988217,-454.031012,9
124373,CC(=O)Oc1ccno1,3.7672,64.73,-0.2597,-0.0163,0.2434,0.099513,28.047,-473.844698,-473.836569,-473.835625,-473.879097,9
124374,CC(=O)Oc1cnno1,5.0033,61.71,-0.2743,-0.0431,0.2312,0.086777,27.752,-489.883443,-489.875297,-489.874352,-489.917768,9
124375,CC(=O)Oc1c[nH]nc1,3.8712,68.99,-0.2316,0.0014,0.233,0.113053,29.092,-453.991765,-453.983503,-453.982559,-454.02617300000003,9
124376,CC(=O)Oc1c[nH]nn1,2.6918,64.88,-0.2502,-0.0114,0.2388,0.101019,27.904,-470.033146,-470.025165,-470.024221,-470.066944,9
124377,CC(=O)Oc1cnoc1,4.2306,65.19,-0.2526,-0.0216,0.231,0.099765,28.022,-473.83988,-473.831795,-473.83085,-473.874444,9
124378,CC(=O)Oc1conn1,3.5825,61.33,-0.2682,-0.0468,0.2214,0.087405,27.301,-489.885503,-489.877604,-489.876659,-489.91923,9
124379,CC(=O)Oc1ncno1,2.871,60.23,-0.2918,-0.0306,0.2612,0.088074,26.82,-489.908859,-489.900899,-489.899955,-489.943259,9
124380,CC(=O)Oc1cc[nH]n1,1.6548,68.9,-0.2393,0.0007,0.2401,0.11301,29.088,-453.997787,-453.989548,-453.988603,-454.032215,9
124381,CC(=O)Oc1nc[nH]n1,2.3536,63.22,-0.2655,-0.0006,0.2649,0.101435,27.71,-470.058702,-470.050641,-470.049697,-470.092936,9
124382,CC(=O)Oc1cn[nH]n1,1.7157,64.64,-0.2575,-0.0154,0.242,0.101614,27.754,-470.037575,-470.029563,-470.028619,-470.071597,9
124383,CC(=O)Oc1ccon1,1.7526,64.98,-0.2672,-0.0239,0.2432,0.09983,27.947,-473.845827,-473.837791,-473.836847,-473.880258,9
124384,CC(=O)Oc1ncon1,1.687,59.77,-0.2904,-0.0349,0.2556,0.088194,26.763,-489.907889,-489.899994,-489.89905,-489.941934,9
124385,CC(=O)Oc1cnon1,3.953,61.22,-0.2931,-0.0525,0.2406,0.087674,27.053,-489.867879,-489.859984,-489.85904,-489.90203,9
124386,CC(=O)Oc1nnon1,3.7587,57.05,-0.31,-0.0799,0.2301,0.07493,26.524,-505.908033,-505.900131,-505.899187,-505.942169,9
124387,CC(C#C)C1=CC=NN1,2.6061,79.66,-0.2345,0.0244,0.2589,0.136695,31.718,-380.861444,-380.852887,-380.851943,-380.895547,9
124388,CC(C#C)C1=CC=NO1,2.93,76.66,-0.2579,-0.0144,0.2435,0.123358,30.868,-400.711198,-400.702749,-400.701805,-400.745043,9
124389,CC(C#C)C1=CN=NN1,4.7556,75.64,-0.2524,0.0027,0.255,0.124555,30.689,-396.896944,-396.888523,-396.887579,-396.931162,9
124390,CC(C#C)C1=CN=NO1,3.8332,73.09,-0.274,-0.041,0.2331,0.110798,30.42,-416.752464,-416.74403,-416.743086,-416.786286,9
124391,CC(C#C)C1=CNN=C1,2.4962,79.41,-0.2381,0.0198,0.258,0.136493,31.956,-380.857752,-380.849101,-380.848157,-380.892152,9
124392,CC(C#C)C1=CNN=N1,3.5958,75.41,-0.254,-0.0026,0.2513,0.124408,30.927,-396.898167,-396.88975,-396.888806,-396.931892,9
124393,CC(C#C)C1=CON=C1,2.998,75.07,-0.2584,-0.0125,0.2459,0.123417,30.825,-400.708122,-400.699721,-400.698777,-400.741846,9
124394,CC(C#C)C1=CON=N1,3.2695,71.77,-0.2712,-0.0412,0.23,0.110844,30.356,-416.752676,-416.744326,-416.743382,-416.786281,9
124395,CC(C#C)C1=NC=NN1,2.7432,74.97,-0.259,0.0108,0.2698,0.125344,30.45,-396.92671,-396.918371,-396.917427,-396.960358,9
124396,CC(C#C)C1=NC=NO1,1.7283,71.87,-0.2786,-0.0293,0.2493,0.111898,29.693,-416.775911,-416.767599,-416.766655,-416.809945,9
124397,CC(C#C)C1=NNC=C1,2.2369,79.54,-0.2437,0.0195,0.2631,0.136405,32.047,-380.861481,-380.852852,-380.851908,-380.895639,9
124398,CC(C#C)C1=NNC=N1,2.8749,75.26,-0.2558,0.0043,0.2601,0.125,30.734,-396.922486,-396.914027,-396.913083,-396.957076,9
124399,CC(C#C)C1=NNN=C1,0.5557,75.06,-0.2603,-0.0073,0.253,0.12507,30.666,-396.902727,-396.894308,-396.893364,-396.936764,9
124400,CC(C#C)C1=NOC=C1,2.5705,75.65,-0.2653,-0.0133,0.252,0.123278,30.953,-400.711564,-400.703121,-400.702177,-400.745441,9
124401,CC(C#C)C1=NOC=N1,0.8261,71.32,-0.2708,-0.0283,0.2425,0.111824,29.761,-416.774104,-416.765845,-416.764901,-416.807839,9
124402,CC(C#C)C1=NON=C1,3.4809,71.7,-0.2823,-0.0474,0.2349,0.111204,29.996,-416.735165,-416.726839,-416.725894,-416.769121,9
124403,CC(C#C)C1=NON=N1,2.6548,68.26,-0.283,-0.073,0.2101,0.098754,29.39,-432.777185,-432.768941,-432.767997,-432.811045,9
124404,CC(C#C)N1C=CC=N1,2.0357,80.07,-0.2391,0.0218,0.2609,0.136243,31.383,-380.855741,-380.847286,-380.846342,-380.889468,9
124405,CC(C#C)N1C=CN=N1,4.3966,75.97,-0.2577,-0.0015,0.2562,0.124113,30.44,-396.891927,-396.883574,-396.88263,-396.925746,9
124406,CC(C#C)N1C=NC=N1,3.1871,75.23,-0.2634,0.0078,0.2712,0.125028,30.051,-396.917407,-396.909147,-396.908203,-396.950956,9
124407,CC(C#C)N1C=NN=C1,6.0158,74.82,-0.2499,0.0134,0.2633,0.12426,30.44,-396.903934,-396.895539,-396.894595,-396.937914,9
124408,CC(C#C)N1C=NN=N1,5.8437,71.47,-0.2821,-0.0165,0.2656,0.112189,29.427,-412.93275,-412.924537,-412.923593,-412.966447,9
124409,CC(C#C)N1N=CC=N1,0.4526,76.45,-0.2615,-0.0051,0.2564,0.124705,30.168,-396.897548,-396.889238,-396.888293,-396.931382,9
124410,CC(C#C)N1N=CN=N1,2.711,72.12,-0.2824,-0.0274,0.2549,0.112589,29.218,-412.935641,-412.927436,-412.926492,-412.969662,9
124411,CC(C#C)N1N=NN=N1,4.9104,68.35,-0.2979,-0.0476,0.2503,0.099771,28.566,-428.956819,-428.948691,-428.947746,-428.990657,9
124412,CC(C#N)C1=CC=NN1,3.7024,74.57,-0.2506,0.0071,0.2578,0.1263,29.718,-396.967825,-396.959578,-396.958634,-397.001962,9
124413,CC(C#N)C1=CC=NO1,4.9243,71.59,-0.2759,-0.0315,0.2444,0.113069,28.808,-416.817279,-416.809198,-416.808254,-416.850874,9
124414,CC(C#N)C1=CN=NN1,4.062,70.66,-0.2692,-0.0136,0.2557,0.114117,28.712,-413.002174,-412.994063,-412.993118,-413.036429,9
124415,CC(C#N)C1=CN=NO1,4.6866,68.07,-0.2929,-0.0577,0.2352,0.100422,28.425,-432.857215,-432.849128,-432.848184,-432.890853,9
124416,CC(C#N)C1=CNN=C1,5.2764,74.41,-0.2559,0.0057,0.2617,0.126285,29.821,-396.966184,-396.957902,-396.956958,-397.000334,9
124417,CC(C#N)C1=CNN=N1,2.139,70.39,-0.271,-0.0162,0.2548,0.114133,28.814,-413.006183,-412.998117,-412.997173,-413.039788,9
124418,CC(C#N)C1=CON=C1,3.205,70.1,-0.2751,-0.0266,0.2485,0.113099,28.767,-416.814986,-416.806923,-416.805979,-416.84861,9
124419,CC(C#N)C1=CON=N1,1.3598,66.84,-0.2903,-0.0554,0.2349,0.100499,28.304,-432.858807,-432.850792,-432.849848,-432.892312,9
124420,CC(C#N)C1=NC=NN1,1.8311,69.95,-0.2748,-0.0058,0.269,0.114936,28.446,-413.032364,-413.024347,-413.023403,-413.065926,9
124421,CC(C#N)C1=NC=NO1,3.7956,66.89,-0.3084,-0.0469,0.2615,0.101537,27.67,-432.880662,-432.872704,-432.871759,-432.914505,9
124422,CC(C#N)C1=NNC=C1,4.7867,74.45,-0.2581,0.0049,0.263,0.126205,29.886,-396.970424,-396.962162,-396.961217,-397.004472,9
124423,CC(C#N)C1=NNC=N1,5.5465,70.18,-0.28,-0.0113,0.2686,0.114828,28.551,-413.030873,-413.022799,-413.021855,-413.065255,9
124424,CC(C#N)C1=NOC=C1,2.922,70.58,-0.2797,-0.0288,0.2509,0.112995,28.863,-416.818608,-416.810514,-416.80957,-416.852385,9
124425,CC(C#N)C1=NOC=N1,3.5417,66.23,-0.314,-0.044,0.2701,0.101539,27.675,-432.880378,-432.87248,-432.871535,-432.913967,9
124426,CC(C#N)C1=NON=C1,2.7506,66.7,-0.3211,-0.063,0.2581,0.100837,27.963,-432.840439,-432.83245,-432.831506,-432.874329,9
124427,CC(C#N)C1=NON=N1,3.7277,63.22,-0.3381,-0.0891,0.249,0.088395,27.365,-448.881387,-448.873489,-448.872544,-448.91514,9
124428,CC(C#N)N1C=CC=N1,2.1585,75.03,-0.2546,0.0048,0.2594,0.12578,29.414,-396.960637,-396.952485,-396.951541,-396.994383,9
124429,CC(C#N)N1C=CN=N1,2.7217,71.13,-0.2733,-0.0191,0.2542,0.113595,28.506,-412.995521,-412.987479,-412.986535,-413.029258,9
124430,CC(C#N)N1C=NC=N1,2.7982,70.3,-0.2795,-0.0093,0.2702,0.114489,28.13,-413.020779,-413.012817,-413.011873,-413.054295,9
124431,CC(C#N)N1C=NN=C1,5.4042,70.04,-0.2643,-0.007,0.2572,0.113743,28.531,-413.006582,-412.998499,-412.997555,-413.040477,9
124432,CC(C#N)N1C=NN=N1,3.9745,66.69,-0.2972,-0.0342,0.263,0.101592,27.537,-429.034511,-429.026592,-429.025647,-429.0682,9
124433,CC(C#N)N1N=CC=N1,3.6526,71.49,-0.2795,-0.0231,0.2564,0.11432,28.168,-413.002305,-412.994339,-412.993395,-413.035923,9
124434,CC(C#N)N1N=CN=N1,3.8731,67.22,-0.3044,-0.0463,0.2581,0.102109,27.271,-429.038494,-429.03062,-429.029676,-429.072375,9
124435,CC(C#N)N1N=NN=N1,4.6321,63.56,-0.3339,-0.0671,0.2668,0.089231,26.664,-445.057594,-445.049799,-445.048855,-445.091208,9
124436,CC(C)(C)c1ccn[nH]1,2.7832,84.1,-0.2283,0.0308,0.2591,0.183215,35.44,-383.305457,-383.296188,-383.295244,-383.339843,9
124437,CC(C)(C)c1ccno1,3.0207,80.84,-0.2508,-0.0053,0.2455,0.170003,34.493,-403.160509,-403.151414,-403.15047,-403.194246,9
124438,CC(C)(C)c1cnn[nH]1,4.9358,80.0,-0.249,0.0044,0.2534,0.171068,34.488,-399.342569,-399.333441,-399.332497,-399.376459,9
124439,CC(C)(C)c1cnno1,4.1621,77.26,-0.2675,-0.0328,0.2347,0.157431,34.066,-419.202633,-419.193539,-419.192595,-419.236403,9
124440,CC(C)(C)c1c[nH]nc1,2.1959,83.6,-0.231,0.0243,0.2553,0.183084,35.499,-383.302776,-383.293476,-383.292532,-383.337706,9
124441,CC(C)(C)c1c[nH]nn1,3.874,80.31,-0.2493,0.0021,0.2514,0.170981,34.551,-399.343755,-399.334677,-399.333733,-399.377422,9
124442,CC(C)(C)c1cnoc1,3.3422,79.71,-0.2537,-0.0077,0.246,0.169934,34.472,-403.154275,-403.145188,-403.144244,-403.188098,9
124443,CC(C)(C)c1conn1,3.6161,76.62,-0.2672,-0.036,0.2312,0.157434,33.991,-419.199565,-419.190543,-419.189599,-419.233188,9
124444,CC(C)(C)c1[nH]ncn1,3.0132,79.7,-0.2537,0.0167,0.2704,0.17194,34.149,-399.371828,-399.362791,-399.361847,-399.405661,9
124445,CC(C)(C)c1ncno1,1.9659,76.27,-0.2834,-0.0202,0.2632,0.158437,33.402,-419.226331,-419.217296,-419.216352,-419.260475,9
124446,CC(C)(C)c1cc[nH]n1,2.0247,84.17,-0.2393,0.0281,0.2674,0.182784,35.754,-383.30645,-383.297096,-383.296152,-383.340845,9
124447,CC(C)(C)c1nc[nH]n1,2.4748,79.96,-0.2563,0.0127,0.269,0.171572,34.383,-399.3713,-399.362209,-399.361265,-399.405096,9
124448,CC(C)(C)c1cn[nH]n1,0.4683,79.8,-0.2565,0.0009,0.2574,0.171415,34.417,-399.348546,-399.339351,-399.338407,-399.383462,9
124449,CC(C)(C)c1n[nH]nn1,1.9521,76.15,-0.2842,-0.0234,0.2609,0.159363,33.388,-415.390139,-415.381153,-415.380209,-415.424091,9
124450,CC(C)(C)c1ccon1,2.7148,80.25,-0.2605,-0.0047,0.2558,0.169758,34.638,-403.157825,-403.148692,-403.147748,-403.191735,9
124451,CC(C)(C)c1ncon1,1.1286,76.04,-0.2891,-0.0213,0.2679,0.158478,33.4,-419.224335,-419.215405,-419.21446100000003,-419.257934,9
124452,CC(C)(C)c1cnon1,3.7776,76.29,-0.2969,-0.0394,0.2574,0.157702,33.699,-419.182526,-419.173505,-419.172561,-419.216483,9
124453,CC(C)(C)c1nnon1,2.9186,72.84,-0.3124,-0.0664,0.2459,0.145421,33.042,-435.228336,-435.219414,-435.21847,-435.262033,9
124454,CC(C)(C)n1cccn1,2.1795,84.51,-0.2333,0.029,0.2622,0.18297,34.991,-383.305355,-383.296318,-383.295373,-383.338945,9
124455,CC(C)(C)n1ccnn1,4.5277,80.24,-0.253,0.0076,0.2606,0.170588,34.172,-399.341412,-399.332341,-399.331397,-399.376106,9
124456,CC(C)(C)n1cncn1,3.403,79.65,-0.258,0.0145,0.2725,0.171726,33.693,-399.368329,-399.359461,-399.358517,-399.401764,9
124457,CC(C)(C)n1cnnc1,6.4085,78.9,-0.2439,0.0239,0.2678,0.171069,34.049,-399.354183,-399.345196,-399.344252,-399.388058,9
124458,CC(C)(C)n1cnnn1,6.0346,75.8,-0.2767,-0.0085,0.2682,0.158918,33.077,-415.384551,-415.37573,-415.374786,-415.418069,9
124459,CC(C)(C)n1nccn1,0.6422,80.86,-0.2537,0.0045,0.2582,0.171244,33.865,-399.350094,-399.341104,-399.340159,-399.384379,9
124460,CC(C)(C)n1ncnn1,3.0974,76.53,-0.2837,-0.0173,0.2665,0.15921,32.916,-415.390281,-415.38143,-415.380486,-415.424116,9
124461,CC(C)(C)n1nnnn1,5.2298,72.62,-0.3114,-0.0376,0.2737,0.146383,32.291,-431.412043,-431.403233,-431.402289,-431.446105,9
124462,CC(C)([NH3+])C1=CN=N[N-]1,5.7266,76.77,-0.2456,0.0094,0.255,0.160452,33.746,-415.391544,-415.382664,-415.38172,-415.424977,9
124463,CC(C)([NH3+])C1=NC=N[N-]1,5.269,76.57,-0.2433,0.0283,0.2716,0.160508,33.882,-415.41189,-415.40298,-415.402035,-415.445329,9
124464,CC(C)([NH3+])C1=N[N-]N=N1,6.1519,72.51,-0.2701,-0.0037,0.2664,0.148388,32.898,-431.43725,-431.428455,-431.427511,-431.470657,9
124465,CC(C)(c1ccn[nH]1)O,2.01,77.12,-0.2362,0.02,0.2562,0.159409,34.374,-419.234105,-419.225057,-419.224112,-419.267905,9
124466,CC(C)(c1ccno1)O,3.0336,74.05,-0.2504,-0.0058,0.2447,0.145923,33.583,-439.087181,-439.078168,-439.077224,-439.120955,9
124467,CC(C)(c1cnn[nH]1)O,4.4098,73.01,-0.2527,0.0022,0.2548,0.14742,33.178,-435.27276,-435.263912,-435.262968,-435.306418,9
124468,CC(C)(c1cnno1)O,4.7218,70.6,-0.2662,-0.0336,0.2326,0.133256,33.257,-455.129233,-455.120192,-455.119248,-455.163033,9
124469,CC(C)(c1c[nH]nc1)O,1.4427,76.61,-0.2364,0.0214,0.2578,0.159491,34.328,-419.233197,-419.224179,-419.223235,-419.267,9
124470,CC(C)(c1c[nH]nn1)O,3.0803,73.46,-0.2482,0.0031,0.2513,0.147117,33.541,-435.272988,-435.264038,-435.263094,-435.306609,9
124471,CC(C)(c1cnoc1)O,2.9775,72.79,-0.2585,-0.0137,0.2448,0.146242,33.325,-439.082869,-439.073998,-439.073054,-439.116654,9
124472,CC(C)(c1conn1)O,2.8822,69.59,-0.2706,-0.0397,0.2309,0.133643,32.875,-455.127468,-455.118638,-455.117694,-455.161006,9
124473,CC(C)(c1ncno1)O,0.6426,69.29,-0.2783,-0.0305,0.2478,0.134521,32.35,-455.15359,-455.144731,-455.143787,-455.187489,9
124474,CC(C)(c1cc[nH]n1)O,2.7335,77.09,-0.243,0.0203,0.2633,0.159261,34.521,-419.236101,-419.227034,-419.22609,-419.269873,9
124475,CC(C)(c1cn[nH]n1)O,1.3288,72.8,-0.2605,-0.0058,0.2547,0.147826,33.208,-435.277749,-435.268846,-435.267902,-435.311557,9
124476,CC(C)(c1ccon1)O,1.6978,73.21,-0.2638,-0.0114,0.2524,0.146094,33.459,-439.086456,-439.077554,-439.07661,-439.12027,9
124477,CC(C)(c1ncon1)O,1.8918,68.89,-0.276,-0.0312,0.2448,0.13473,32.217,-455.151851,-455.143143,-455.142199,-455.185383,9
124478,CC(C)(c1cnon1)O,2.8617,69.33,-0.2905,-0.0449,0.2456,0.13401,32.525,-455.11077,-455.101985,-455.101041,-455.144585,9
124479,CC(C)(c1nnon1)O,2.2376,65.79,-0.2944,-0.0747,0.2197,0.121649,31.864,-471.154247,-471.145549,-471.144605,-471.187854,9
124480,Cc1cn[nH]c1C(C)C,2.6821,85.16,-0.2216,0.0296,0.2512,0.182923,35.698,-383.309935,-383.300056,-383.299111,-383.345853,9
124481,Cc1cnoc1C(C)C,3.2446,81.98,-0.2403,-0.0013,0.2391,0.169907,34.606,-403.164808,-403.155191,-403.154247,-403.199987,9
124482,Cc1c([nH]nn1)C(C)C,4.7113,81.28,-0.2366,0.0066,0.2432,0.170741,34.689,-399.349707,-399.339951,-399.339007,-399.386123,9
124483,Cc1c(onn1)C(C)C,4.1415,78.54,-0.2539,-0.0282,0.2257,0.157388,34.117,-419.209715,-419.200153,-419.199209,-419.244819,9
124484,Cc1c(cn[nH]1)C(C)C,2.6323,85.24,-0.2231,0.0276,0.2507,0.182827,35.696,-383.310267,-383.30037,-383.299426,-383.346631,9
124485,Cc1c(nn[nH]1)C(C)C,4.4221,81.77,-0.2384,0.0049,0.2433,0.170858,34.662,-399.350476,-399.340846,-399.339902,-399.385735,9
124486,Cc1c(cno1)C(C)C,3.3912,81.58,-0.2411,-0.0031,0.238,0.169764,34.617,-403.164399,-403.154797,-403.153853,-403.199673,9
124487,Cc1c(nno1)C(C)C,4.0128,78.39,-0.2547,-0.0299,0.2248,0.157408,34.068,-419.20977800000003,-419.200301,-419.199357,-419.244591,9
124488,CC(C)c1c(cn[nH]1)N,2.1751,81.68,-0.2004,0.0303,0.2307,0.172078,35.433,-399.352822,-399.343081,-399.342137,-399.388269,9
124489,CC(C)c1c(cno1)N,3.7846,78.97,-0.2089,0.0003,0.2092,0.159047,34.386,-419.206835,-419.197423,-419.196479,-419.241513,9
124490,CC(C)c1c(nn[nH]1)N,4.2214,78.2,-0.2088,0.0078,0.2166,0.160249,34.287,-415.396245,-415.386859,-415.385915,-415.431117,9
124491,CC(C)c1c(nno1)N,3.9024,75.33,-0.2265,-0.0288,0.1977,0.146589,33.721,-435.254318,-435.244868,-435.243924,-435.289358,9
124492,CC(C)c1cn[nH]c1N,3.1735,81.59,-0.2041,0.0365,0.2405,0.172034,35.474,-399.355265,-399.34562,-399.344676,-399.390394,9
124493,CC(C)c1c([nH]nn1)N,4.8357,78.36,-0.2167,0.0131,0.2297,0.159971,34.476,-415.394528,-415.385126,-415.384182,-415.429134,9
124494,CC(C)c1cnoc1N,3.878,78.35,-0.2098,0.0142,0.224,0.15897,34.475,-419.213357,-419.204006,-419.203062,-419.248478,9
124495,CC(C)c1c(onn1)N,4.8076,75.66,-0.2221,-0.0144,0.2077,0.14621,34.352,-435.259493,-435.250128,-435.249184,-435.294198,9
124496,CC(C)c1c(cn[nH]1)O,1.3553,78.11,-0.2044,0.0271,0.2315,0.159523,34.632,-419.230745,-419.221256,-419.220311,-419.265636,9
124497,CC(C)c1c(nn[nH]1)O,3.3874,74.49,-0.2206,0.0014,0.222,0.147966,33.125,-435.276419,-435.267391,-435.266447,-435.31081,9
124498,CC(C)c1c(nno1)O,2.9047,71.83,-0.2374,-0.0357,0.2017,0.13436,32.539,-455.132311,-455.123319,-455.122374,-455.166554,9
124499,CC(C)c1cn[nH]c1O,2.7645,77.41,-0.211,0.0402,0.2512,0.159473,34.504,-419.233642,-419.224276,-419.223332,-419.268319,9
124500,CC(C)c1c([nH]nn1)O,4.0673,74.19,-0.2269,0.012,0.2389,0.147392,33.466,-435.271489,-435.262346,-435.261402,-435.305797,9
124501,Cc1cc([nH]n1)C(C)C,2.4065,86.28,-0.227,0.0329,0.26,0.182823,35.826,-383.313941,-383.304126,-383.303181,-383.349273,9
124502,Cc1cc(on1)C(C)C,2.8885,82.88,-0.246,0.0022,0.2482,0.169829,34.721,-403.169452,-403.159897,-403.158953,-403.204272,9
124503,CC(C)c1cc(n[nH]1)N,2.1725,82.66,-0.1957,0.0378,0.2335,0.172149,35.662,-399.36226,-399.352706,-399.351762,-399.396989,9
124504,CC(C)c1cc(no1)N,3.0423,79.35,-0.2254,0.0102,0.2357,0.159285,34.387,-419.218664,-419.209425,-419.208481,-419.252923,9
124505,CC(C)c1cc(n[nH]1)O,2.4818,78.19,-0.2143,0.0312,0.2455,0.159837,34.383,-419.242643,-419.233412,-419.232468,-419.277188,9
124506,CC(C)c1cc(no1)O,1.8712,75.04,-0.2457,0.0021,0.2478,0.147043,32.951,-439.097426,-439.08853,-439.087586,-439.131467,9
124507,CC(C)c1ccnn1C,2.6022,85.21,-0.2269,0.0289,0.2558,0.183111,34.964,-383.304262,-383.294672,-383.293728,-383.33917,9
124508,CC(C)c1cnn(c1)C,2.2593,86.63,-0.2259,0.0266,0.2525,0.182873,35.09,-383.303279,-383.293515,-383.292571,-383.338999,9
124509,CC(C)c1cn(nn1)C,4.0618,82.5,-0.2434,0.0059,0.2492,0.170904,34.133,-399.343897,-399.334399,-399.333455,-399.379034,9
124510,CC(C)c1cncnn1,2.861,79.72,-0.2345,-0.0693,0.1652,0.148228,31.041,-398.148084,-398.139584,-398.13864,-398.181934,9
124511,CC(C)c1cnncn1,3.4604,79.65,-0.2347,-0.066,0.1687,0.148281,31.007,-398.149023,-398.140507,-398.139563,-398.183101,9
124512,CC(C)c1cnnn1C,4.9201,81.05,-0.2438,0.0079,0.2517,0.171165,33.999,-399.342134,-399.332739,-399.331795,-399.376689,9
124513,CC(C)c1cnnnn1,5.3196,75.88,-0.2533,-0.0857,0.1677,0.134591,30.958,-414.143159,-414.134513,-414.133569,-414.177395,9
124514,Cc1c(c[nH]n1)C(C)C,1.8741,84.63,-0.2269,0.0318,0.2587,0.182899,35.756,-383.310707,-383.301037,-383.300093,-383.345554,9
124515,CC(C)c1c[nH]nc1N,1.6805,81.33,-0.1982,0.0369,0.2351,0.172159,35.611,-399.359339,-399.349858,-399.348914,-399.393595,9
124516,CC(C)c1c[nH]nc1O,1.7972,77.35,-0.2143,0.0313,0.2456,0.159973,34.325,-419.240361,-419.231248,-419.230303,-419.274222,9
124517,Cc1c(con1)C(C)C,3.2704,80.5,-0.2488,-0.0002,0.2486,0.169991,34.573,-403.162667,-403.153266,-403.152321,-403.19715,9
124518,CC(C)c1conc1N,3.4936,77.23,-0.2296,0.0083,0.2379,0.159424,34.248,-419.212272,-419.203151,-419.202207,-419.246097,9
124519,CC(C)c1conc1O,2.094,73.4,-0.2532,0.001,0.2542,0.14723,32.814,-439.091873,-439.083089,-439.082144,-439.125659,9
124520,Cc1nc([nH]n1)C(C)C,2.6611,81.51,-0.2437,0.0219,0.2655,0.171561,34.458,-399.381198,-399.371705,-399.370761,-399.416283,9
124521,Cc1nc(on1)C(C)C,1.6266,78.05,-0.2736,-0.0112,0.2624,0.158438,33.549,-419.237439,-419.228059,-419.227115,-419.272394,9
124522,CC(C)c1[nH]nc(n1)N,2.2276,78.06,-0.207,0.0263,0.2333,0.161044,34.218,-415.43236,-415.4232,-415.422255,-415.466664,9
124523,CC(C)c1nc(no1)N,1.8285,74.58,-0.2345,-0.0026,0.2319,0.147902,33.284,-435.289417,-435.28033,-435.279386,-435.323878,9
124524,CC(C)c1[nH]nc(n1)O,3.5976,73.55,-0.229,0.0171,0.2461,0.148801,32.779,-435.309997,-435.301166,-435.300222,-435.34407,9
124525,CC(C)c1nc(no1)O,3.3832,70.27,-0.2599,-0.0143,0.2456,0.135608,31.808,-455.164485,-455.155719,-455.154774,-455.198819,9
124526,CC(C)c1nccnn1,1.9898,80.27,-0.2329,-0.0697,0.1632,0.148194,31.025,-398.150087,-398.141614,-398.14067,-398.184023,9
124527,CC(C)c1ncnn1C,3.1813,80.73,-0.2473,0.0164,0.2637,0.171669,33.791,-399.3703,-399.36067,-399.359726,-399.4069,9
124528,CC(C)c1ncnnn1,2.9759,75.76,-0.251,-0.0884,0.1627,0.135644,30.49,-414.17611,-414.167603,-414.166659,-414.21009,9
124529,CC(C)c1ccn(n1)C,2.0222,86.78,-0.2291,0.0284,0.2575,0.182624,35.218,-383.306622,-383.296756,-383.295812,-383.343742,9
124530,CC(C)c1ncn(n1)C,2.7784,82.25,-0.2483,0.0149,0.2632,0.171615,33.904,-399.371872,-399.362379,-399.361434,-399.406873,9
124531,CC(C)c1cnn(n1)C,0.3795,82.72,-0.2447,0.0041,0.2488,0.171235,33.957,-399.350619,-399.340924,-399.33998,-399.388155,9
124532,CC(C)c1nnn(n1)C,2.3624,78.66,-0.2736,-0.0171,0.2565,0.159392,33.001,-415.393415,-415.384029,-415.383085,-415.428607,9
124533,CC(C)c1[nH]c(=O)[nH]n1,3.3989,73.97,-0.2192,0.0224,0.2415,0.1484,33.16,-435.325444,-435.316402,-435.315457,-435.359625,9
124534,CC(C)c1n[nH]c(=O)o1,3.1198,70.48,-0.2433,0.005,0.2483,0.135772,31.882,-455.20021,-455.191391,-455.190447,-455.234208,9
124535,Cc1cc(n[nH]1)C(C)C,2.3968,86.27,-0.228,0.0294,0.2574,0.182639,35.877,-383.314366,-383.304441,-383.303497,-383.350231,9
124536,Cc1[nH]nc(n1)C(C)C,2.7507,81.68,-0.245,0.0174,0.2624,0.171192,34.612,-399.381236,-399.371489,-399.370545,-399.418519,9
124537,CC(C)c1cc([nH]n1)N,3.1321,82.59,-0.2029,0.0412,0.2441,0.171824,35.79,-399.359435,-399.349769,-399.348825,-399.39423,9
124538,CC(C)c1nc([nH]n1)N,3.3337,78.08,-0.2207,0.0344,0.2551,0.160647,34.484,-415.431024,-415.421718,-415.420774,-415.465331,9
124539,CC(C)c1cc([nH]n1)O,2.5577,77.91,-0.2149,0.0433,0.2583,0.159368,34.711,-419.237725,-419.228352,-419.227408,-419.272245,9
124540,Cc1c[nH]nc1C(C)C,2.0611,84.95,-0.2281,0.0291,0.2572,0.182894,35.784,-383.310556,-383.300753,-383.299809,-383.346474,9
124541,CC(C)c1c(c[nH]n1)N,2.5749,81.72,-0.1929,0.0335,0.2265,0.171911,35.792,-399.353547,-399.343896,-399.342952,-399.388316,9
124542,CC(C)c1c(c[nH]n1)O,0.5272,77.91,-0.2079,0.025,0.233,0.15925,34.758,-419.230993,-419.22151,-419.220566,-419.266522,9
124543,Cc1c(n[nH]n1)C(C)C,0.4995,80.72,-0.246,0.0043,0.2504,0.171391,34.543,-399.3563,-399.346664,-399.34572,-399.392091,9
124544,CC(C)c1c(n[nH]n1)N,1.3449,77.54,-0.2123,0.0104,0.2227,0.1606,34.44,-415.403785,-415.394401,-415.393456,-415.438641,9
124545,CC(C)c1c(n[nH]n1)O,0.8796,73.77,-0.2302,0.0012,0.2314,0.148271,33.218,-435.282647,-435.273553,-435.272609,-435.31752,9
124546,CC(C)C1=NOC(=N)O1,2.8808,71.94,-0.2506,-0.0059,0.2447,0.134861,31.71,-455.148056,-455.139364,-455.138419,-455.181899,9
124547,CC(C)c1[nH]c(=O)on1,5.7626,70.24,-0.2537,0.0006,0.2543,0.135535,31.885,-455.181941,-455.173192,-455.172248,-455.215907,9
124548,CC(C)c1noc(=O)o1,4.5648,66.75,-0.2832,-0.0147,0.2685,0.122981,30.492,-475.055128,-475.046655,-475.04571,-475.088807,9
124549,Cc1cc(no1)C(C)C,2.9192,82.57,-0.2467,0.0001,0.2468,0.169666,34.772,-403.169133,-403.159504,-403.15856,-403.204199,9
124550,Cc1nc(no1)C(C)C,1.572,77.92,-0.2751,-0.0128,0.2623,0.15821,33.607,-419.237191,-419.22775,-419.226806,-419.27221,9
124551,CC(C)c1cc(on1)N,3.5099,79.3,-0.2134,0.0193,0.2327,0.15891,34.71,-419.218889,-419.209562,-419.208617,-419.253198,9
124552,CC(C)c1nc(on1)N,2.6576,74.54,-0.2407,0.0114,0.252,0.147725,33.447,-435.291738,-435.2827,-435.281756,-435.32573,9
124553,Cc1conc1C(C)C,3.0722,80.78,-0.2489,-0.0004,0.2485,0.169958,34.624,-403.162393,-403.152911,-403.151967,-403.197061,9
124554,CC(C)c1c(con1)N,3.6999,77.72,-0.2142,0.0031,0.2173,0.159074,34.488,-419.205307,-419.195998,-419.195054,-419.239465,9
124555,Cc1c(non1)C(C)C,4.021,76.89,-0.287,-0.0319,0.2551,0.157832,33.757,-419.191241,-419.181894,-419.18095,-419.22589,9
124556,CC(C)c1c(non1)N,4.5782,73.82,-0.2444,-0.0241,0.2203,0.147215,33.49,-435.239893,-435.230845,-435.229901,-435.273751,9
124557,CC(C)Cc1ccn[nH]1,2.6436,84.88,-0.231,0.0248,0.2558,0.183833,34.43,-383.306887,-383.297607,-383.296663,-383.341742,9
124558,CC(C)Cc1ccno1,2.9771,81.68,-0.2507,-0.0073,0.2434,0.170614,33.422,-403.160469,-403.151357,-403.150413,-403.195257,9
124559,CC(C)Cc1cnn[nH]1,4.8964,80.94,-0.2491,0.002,0.251,0.171741,33.394,-399.343135,-399.334011,-399.333067,-399.377916,9
124560,CC(C)Cc1cnno1,4.161,78.35,-0.2669,-0.0342,0.2327,0.158243,32.908,-419.201526,-419.19249,-419.191546,-419.23622,9
124561,CC(C)Cc1c[nH]nc1,2.1088,84.45,-0.2321,0.0257,0.2578,0.183787,34.477,-383.304088,-383.294794,-383.29385,-383.339023,9
124562,CC(C)Cc1c[nH]nn1,3.8855,81.0,-0.2487,0.0016,0.2503,0.171609,33.506,-399.343457,-399.334322,-399.333377,-399.378321,9
124563,CC(C)Cc1cnoc1,3.2504,80.52,-0.2534,-0.0089,0.2445,0.170641,33.392,-403.154599,-403.145494,-403.14455,-403.189416,9
124564,CC(C)Cc1conn1,3.6504,77.53,-0.2665,-0.0374,0.2291,0.158157,32.906,-419.198329,-419.189298,-419.188354,-419.233096,9
124565,CC(C)Cc1[nH]ncn1,2.9467,80.28,-0.2542,0.0147,0.269,0.172502,33.117,-399.371811,-399.362711,-399.361767,-399.406898,9
124566,CC(C)Cc1ncno1,2.1409,76.98,-0.2823,-0.0205,0.2617,0.159168,32.254,-419.225692,-419.216677,-419.215732,-419.261152,9
124567,CC(C)Cc1cc[nH]n1,1.9907,84.84,-0.2378,0.0242,0.2621,0.183648,34.567,-383.306742,-383.297437,-383.296493,-383.341861,9
124568,CC(C)Cc1nc[nH]n1,2.4605,80.67,-0.2546,0.0107,0.2653,0.172416,33.213,-399.370278,-399.361221,-399.360277,-399.405036,9
124569,CC(C)Cc1cn[nH]n1,0.4949,80.51,-0.2573,-0.0026,0.2547,0.172329,33.211,-399.348938,-399.339831,-399.338887,-399.383908,9
124570,CC(C)Cc1n[nH]nn1,1.9156,76.72,-0.2835,-0.0241,0.2594,0.160043,32.289,-415.38997,-415.38097,-415.380025,-415.425153,9
124571,CC(C)Cc1ccon1,2.708,80.94,-0.2601,-0.0082,0.2519,0.17061,33.468,-403.157414,-403.148317,-403.147373,-403.192295,9
124572,CC(C)Cc1ncon1,1.2439,76.53,-0.2879,-0.0226,0.2653,0.159114,32.312,-419.22408,-419.215124,-419.21418,-419.25884,9
124573,CC(C)Cc1cnon1,3.8359,76.9,-0.296,-0.0412,0.2548,0.158531,32.54,-419.182565,-419.17359,-419.172646,-419.217308,9
124574,CC(C)Cc1nnon1,2.9548,73.45,-0.3112,-0.068,0.2432,0.146046,31.961,-435.227862,-435.218913,-435.217969,-435.262798,9
124575,CC(C)Cn1cccn1,2.2129,85.05,-0.2374,0.0248,0.2621,0.18366,33.953,-383.302795,-383.293614,-383.29267,-383.33764,9
124576,CC(C)Cn1ccnn1,4.4531,80.74,-0.2539,0.0028,0.2567,0.171632,33.001,-399.339655,-399.330614,-399.329669,-399.37438,9
124577,CC(C)Cn1cncn1,3.2381,80.12,-0.2597,0.011,0.2707,0.172483,32.611,-399.365604,-399.356622,-399.355678,-399.400218,9
124578,CC(C)Cn1cnnc1,6.1796,79.54,-0.2468,0.019,0.2658,0.171879,32.961,-399.352737,-399.343696,-399.342752,-399.38739,9
124579,CC(C)Cn1cnnn1,5.9236,76.42,-0.2797,-0.0123,0.2674,0.159619,32.041,-415.381134,-415.372185,-415.37124,-415.415971,9
124580,CC(C)Cn1nccn1,0.6704,81.25,-0.2554,0.0007,0.256,0.172224,32.699,-399.34723,-399.338213,-399.337268,-399.382137,9
124581,CC(C)Cn1ncnn1,3.0184,77.1,-0.2867,-0.0222,0.2645,0.160165,31.761,-415.386431,-415.377548,-415.376604,-415.421264,9
124582,CC(C)Cn1nnnn1,5.1354,73.2,-0.3153,-0.0428,0.2726,0.147353,31.133,-431.40824,-431.399418,-431.398474,-431.443057,9
124583,Cc1cnn(c1)C(C)C,2.2376,86.31,-0.2241,0.0321,0.2562,0.182557,35.243,-383.308753,-383.298958,-383.298014,-383.345224,9
124584,Cc1cn(nn1)C(C)C,4.3804,82.25,-0.2408,0.0104,0.2512,0.170442,34.355,-399.349379,-399.339736,-399.338792,-399.385205,9
124585,CC(C)n1cc(cn1)N,2.5166,83.06,-0.1897,0.0337,0.2235,0.171741,35.146,-399.351531,-399.341985,-399.341041,-399.386823,9
124586,CC(C)n1cc(nn1)N,4.1589,79.03,-0.2057,0.0115,0.2173,0.159966,34.039,-415.396146,-415.386918,-415.385974,-415.430567,9
124587,CC(C)n1cc(cn1)O,3.4863,78.59,-0.2067,0.0285,0.2352,0.159197,34.128,-419.22791,-419.218642,-419.217698,-419.26291,9
124588,CC(C)n1cc(nn1)O,3.3015,74.67,-0.2238,0.0042,0.228,0.147701,32.724,-435.27591,-435.267052,-435.266108,-435.310012,9
124589,Cc1ccn(n1)C(C)C,1.9761,86.55,-0.2263,0.0334,0.2597,0.182412,35.355,-383.311703,-383.301982,-383.301038,-383.348472,9
124590,CC(C)n1ccc(n1)N,1.7204,83.2,-0.1935,0.0367,0.2302,0.172062,34.971,-399.359783,-399.35049,-399.349546,-399.394337,9
124591,CC(C)n1ccc(n1)O,2.4771,78.57,-0.2111,0.03,0.241,0.159835,33.636,-419.239918,-419.230995,-419.230051,-419.274006,9
124592,Cc1ncn(n1)C(C)C,2.9561,81.71,-0.2457,0.019,0.2647,0.171428,33.956,-399.376381,-399.367003,-399.366059,-399.411223,9
124593,CC(C)n1cnc(n1)N,2.4147,78.43,-0.207,0.0238,0.2308,0.161036,33.605,-415.427513,-415.418535,-415.417591,-415.461412,9
124594,CC(C)n1cnc(n1)O,3.2153,73.88,-0.2295,0.0149,0.2444,0.148752,32.195,-435.305348,-435.296688,-435.295744,-435.339057,9
124595,CC(C)n1cn[nH]c1=O,2.8212,72.82,-0.2197,0.0179,0.2376,0.148569,32.381,-435.318668,-435.309801,-435.308856,-435.352864,9
124596,CC(C)N1C=NOC1=N,3.7668,74.36,-0.2205,0.0029,0.2234,0.147416,32.442,-435.267164,-435.258305,-435.25736,-435.301946,9
124597,CC(C)n1cnoc1=O,5.5181,69.25,-0.2517,-0.0063,0.2455,0.135635,31.111,-455.174204,-455.165609,-455.164665,-455.208301,9
124598,Cc1cnn(n1)C(C)C,0.3256,82.77,-0.242,0.0088,0.2508,0.171092,34.068,-399.357154,-399.347603,-399.346659,-399.392814,9
124599,CC(C)n1ncc(n1)N,1.1709,79.53,-0.208,0.0121,0.2202,0.160489,33.817,-415.404068,-415.394872,-415.393928,-415.438986,9
124600,CC(C)n1ncc(n1)O,1.6506,75.04,-0.2266,0.0048,0.2314,0.148155,32.531,-435.282595,-435.273731,-435.272787,-435.317366,9
124601,Cc1ccnn1C(C)C,2.4442,85.44,-0.2262,0.0289,0.2551,0.182992,35.078,-383.310974,-383.301501,-383.300557,-383.345469,9
124602,CC(C)n1c(ccn1)N,2.9813,81.89,-0.206,0.0382,0.2442,0.172061,34.87,-399.356664,-399.347284,-399.346339,-399.391076,9
124603,CC(C)n1c(ccn1)O,2.5419,77.88,-0.213,0.0424,0.2554,0.15943,34.019,-419.235652,-419.226451,-419.225507,-419.269948,9
124604,Cc1ncnn1C(C)C,3.3283,80.59,-0.2473,0.0165,0.2638,0.171623,33.867,-399.376729,-399.367395,-399.366451,-399.411206,9
124605,CC(C)n1c(ncn1)N,3.4934,77.12,-0.2218,0.0299,0.2517,0.160966,33.539,-415.426639,-415.417529,-415.416585,-415.460862,9
124606,CC(C)n1c(ncn1)O,2.2535,73.12,-0.236,0.0303,0.2663,0.148674,32.281,-435.307576,-435.298789,-435.297845,-435.34148,9
124607,CC(C)n1c(=O)[nH]cn1,2.4874,73.7,-0.217,0.0173,0.2343,0.14843,32.404,-435.320742,-435.311904,-435.31096,-435.354747,9
124608,CC(C)N1N=COC1=N,1.4862,74.96,-0.2099,0.0048,0.2147,0.147478,32.485,-435.283341,-435.274447,-435.273503,-435.317913,9
124609,CC(C)n1c(=O)ocn1,2.79,69.74,-0.2406,-0.0022,0.2385,0.135873,31.058,-455.192749,-455.184157,-455.183213,-455.226684,9
124610,Cc1nnn(n1)C(C)C,2.6055,78.32,-0.2702,-0.0127,0.2576,0.158927,33.183,-415.398974,-415.38948,-415.388536,-415.435152,9
124611,CC(C)n1nc(nn1)N,2.4947,75.16,-0.228,-0.0089,0.2191,0.148565,32.84,-431.448996,-431.440008,-431.439064,-431.483672,9
124612,CC(C)n1nc(nn1)O,1.8131,70.73,-0.2547,-0.019,0.2357,0.136321,31.362,-451.325275,-451.316636,-451.315691,-451.359535,9
124613,Cc1cnnn1C(C)C,4.7613,81.16,-0.2421,0.0078,0.2499,0.170973,34.119,-399.348114,-399.338753,-399.337809,-399.38268,9
124614,CC(C)n1c(cnn1)N,5.0721,77.79,-0.2209,0.016,0.2369,0.159939,33.965,-415.393033,-415.383733,-415.382789,-415.427675,9
124615,CC(C)n1c(cnn1)O,4.3854,73.9,-0.2304,0.0161,0.2465,0.147417,33.01,-435.270385,-435.261338,-435.260394,-435.304691,9
124616,CC(C)N1N=NNC1=N,0.9086,75.23,-0.2129,-0.0135,0.1994,0.147625,33.153,-431.428423,-431.419286,-431.418342,-431.463124,9
124617,CC(C)n1c(=O)[nH]nn1,0.8196,70.13,-0.2465,-0.0212,0.2253,0.136167,31.487,-451.338563,-451.329843,-451.328899,-451.372582,9
124618,CC(C)N1N=NOC1=N,2.3697,71.72,-0.2419,-0.039,0.2029,0.134806,31.831,-451.291565,-451.282763,-451.281819,-451.326083,9
124619,CC(C)n1c(=O)onn1,3.8978,66.58,-0.2779,-0.0489,0.2289,0.123028,30.48,-471.196892,-471.188357,-471.187412,-471.230879,9
124620,CC(C)N=c1[nH]cno1,3.2508,76.2,-0.2195,0.0014,0.2209,0.147169,32.891,-435.257645,-435.248699,-435.247755,-435.291487,9
124621,CC(C)N=c1[nH]nn[nH]1,1.2625,76.91,-0.214,-0.0179,0.1961,0.147014,33.52,-431.419512,-431.410139,-431.409195,-431.45438,9
124622,CC(C)N=c1ocno1,1.1606,73.33,-0.2468,-0.0156,0.2312,0.134471,31.377,-455.130543,-455.121759,-455.120814,-455.166035,9
124623,CC(C)N=c1onno1,1.6781,70.09,-0.2725,-0.0675,0.205,0.121483,30.932,-471.135588,-471.126843,-471.125899,-471.170387,9
124624,CC(C)Nc1ccn[nH]1,3.6941,82.42,-0.1932,0.044,0.2372,0.172126,34.626,-399.349807,-399.34055,-399.339606,-399.384114,9
124625,CC(C)Nc1ccno1,3.9512,80.16,-0.204,0.0188,0.2228,0.159022,33.567,-419.209064,-419.199989,-419.199044,-419.24346,9
124626,CC(C)Nc1cnn[nH]1,5.8615,78.77,-0.2092,0.0187,0.2279,0.15996,33.633,-415.385864,-415.376778,-415.375834,-415.420085,9
124627,CC(C)Nc1cnno1,5.4043,77.44,-0.2184,-0.0098,0.2086,0.145991,33.703,-435.25323,-435.243935,-435.242991,-435.287845,9
124628,CC(C)Nc1c[nH]nc1,2.6109,82.2,-0.186,0.0306,0.2166,0.172227,34.452,-399.344186,-399.33497,-399.334026,-399.378919,9
124629,CC(C)Nc1c[nH]nn1,4.0651,78.66,-0.1992,0.0071,0.2063,0.160108,33.433,-415.388326,-415.379294,-415.37835,-415.422705,9
124630,CC(C)Nc1cnoc1,4.1991,78.23,-0.2058,-0.0021,0.2036,0.159086,33.38,-419.195683,-419.186705,-419.185761,-419.229847,9
124631,CC(C)Nc1conn1,4.5295,74.99,-0.2162,-0.0304,0.1858,0.146721,32.674,-435.242651,-435.233746,-435.232802,-435.276901,9
124632,CC(C)Nc1[nH]ncn1,4.2654,77.92,-0.2119,0.0369,0.2489,0.160935,33.22,-415.419751,-415.410707,-415.409762,-415.4541,9
124633,CC(C)Nc1ncno1,3.5768,75.22,-0.2303,0.0096,0.2398,0.147928,32.207,-435.280551,-435.271675,-435.27073,-435.314903,9
124634,CC(C)Nc1cc[nH]n1,1.4879,82.43,-0.1892,0.0348,0.2241,0.172265,34.446,-399.353145,-399.343964,-399.34302,-399.387576,9
124635,CC(C)Nc1nc[nH]n1,1.568,78.23,-0.2005,0.0218,0.2224,0.160893,33.294,-415.421282,-415.41228,-415.411336,-415.455407,9
124636,CC(C)Nc1cn[nH]n1,1.5757,78.31,-0.2042,0.0076,0.2119,0.160771,33.223,-415.394696,-415.385666,-415.384722,-415.429098,9
124637,CC(C)Nc1n[nH]nn1,2.0768,74.78,-0.2203,-0.0157,0.2046,0.148793,32.207,-431.439079,-431.430235,-431.429291,-431.473258,9
124638,CC(C)Nc1ccon1,3.3396,78.59,-0.2168,0.0047,0.2215,0.159294,33.192,-419.205581,-419.196631,-419.195687,-419.239959,9
124639,CC(C)Nc1ncon1,1.7813,74.46,-0.2269,-0.0082,0.2186,0.147896,32.22,-435.276002,-435.267172,-435.266227,-435.3101,9
124640,CC(C)Nc1cnon1,4.9008,74.85,-0.233,-0.0307,0.2023,0.147152,32.329,-435.229287,-435.220433,-435.219489,-435.263664,9
124641,CC(C)Nc1nnon1,4.1818,71.35,-0.245,-0.0555,0.1895,0.134871,31.781,-451.27833,-451.269522,-451.268577,-451.312522,9
124642,CC(C)Oc1ccn[nH]1,2.928,78.13,-0.2287,0.0296,0.2584,0.159483,33.134,-419.22633,-419.2173,-419.216356,-419.261238,9
124643,CC(C)Oc1ccno1,2.5607,75.71,-0.2251,0.0104,0.2355,0.146611,32.153,-439.085585,-439.076802,-439.075858,-439.119759,9
124644,CC(C)Oc1cnno1,4.2534,72.93,-0.2403,-0.0215,0.2187,0.133484,32.284,-455.127644,-455.118638,-455.117694,-455.161946,9
124645,CC(C)Oc1c[nH]nc1,1.266,78.23,-0.2053,0.0251,0.2304,0.159685,33.282,-419.222249,-419.213268,-419.212324,-419.256548,9
124646,CC(C)Oc1c[nH]nn1,2.6595,75.06,-0.2208,0.0002,0.221,0.147732,32.15,-435.266968,-435.25821,-435.257265,-435.301042,9
124647,CC(C)Oc1cnoc1,4.0011,74.21,-0.2293,-0.0077,0.2216,0.146568,32.118,-439.072493,-439.063757,-439.062813,-439.106458,9
124648,CC(C)Oc1conn1,3.051,71.52,-0.2384,-0.0386,0.1999,0.134164,31.452,-455.119431,-455.110733,-455.109789,-455.153759,9
124649,CC(C)Oc1ncno1,2.7661,70.79,-0.2589,-0.0028,0.2561,0.135406,30.798,-455.152604,-455.144054,-455.14311,-455.186478,9
124650,CC(C)Oc1cc[nH]n1,1.694,78.47,-0.212,0.0307,0.2427,0.159658,33.413,-419.233538,-419.224554,-419.22361,-419.267554,9
124651,CC(C)Oc1nc[nH]n1,2.8856,74.04,-0.23,0.0141,0.2441,0.148474,31.885,-435.297487,-435.288785,-435.287841,-435.331299,9
124652,CC(C)Oc1cn[nH]n1,1.5133,74.28,-0.2288,0.0024,0.2311,0.148248,32.083,-435.273605,-435.264809,-435.263865,-435.307607,9
124653,CC(C)Oc1n[nH]nn1,0.4578,70.67,-0.252,-0.0245,0.2275,0.13633,30.803,-451.314627,-451.306079,-451.305135,-451.348514,9
124654,CC(C)Oc1ccon1,1.642,74.74,-0.2461,0.0002,0.2463,0.146804,32.043,-439.085016,-439.076332,-439.075388,-439.118816,9
124655,CC(C)Oc1ncon1,0.6689,70.33,-0.2614,-0.0178,0.2436,0.135461,30.741,-455.150487,-455.141986,-455.141042,-455.184213,9
124656,CC(C)Oc1cnon1,3.5982,70.94,-0.2638,-0.0363,0.2275,0.134632,31.16,-455.107633,-455.099049,-455.098105,-455.141472,9
124657,CC(C)Oc1nnon1,3.78,67.26,-0.2809,-0.065,0.2159,0.122325,30.387,-471.151682,-471.143188,-471.142244,-471.185514,9
124658,CC(C=O)C1=CC=NN1,2.3266,75.85,-0.2394,-0.034,0.2054,0.136596,30.708,-418.038371,-418.029776,-418.028832,-418.073117,9
124659,CC(C=O)C1=CC=NO1,2.3077,72.53,-0.2517,-0.0433,0.2084,0.123235,29.825,-437.891638,-437.883131,-437.882186,-437.926176,9
124660,CC(C=O)C1=CN=NN1,5.79,70.62,-0.2526,-0.0531,0.1995,0.124797,29.26,-434.078329,-434.070091,-434.069147,-434.112451,9
124661,CC(C=O)C1=CN=NO1,2.6786,69.09,-0.2645,-0.0582,0.2063,0.110623,29.447,-453.932455,-453.923958,-453.923013,-453.966913,9
124662,CC(C=O)C1=CNN=C1,1.6868,75.14,-0.2364,-0.0207,0.2157,0.136606,30.698,-418.037918,-418.029307,-418.028363,-418.072933,9
124663,CC(C=O)C1=CNN=N1,3.9312,70.85,-0.2459,-0.0247,0.2212,0.124309,29.701,-434.077805,-434.069362,-434.068418,-434.112613,9
124664,CC(C=O)C1=CON=C1,3.2584,71.0,-0.2552,-0.0401,0.215,0.123331,29.709,-437.886799,-437.878354,-437.87741,-437.921477,9
124665,CC(C=O)C1=CON=N1,2.6219,67.17,-0.2595,-0.0499,0.2096,0.110691,29.204,-453.931441,-453.923079,-453.922135,-453.965778,9
124666,CC(C=O)C1=NC=NN1,2.099,70.34,-0.2554,-0.0375,0.2179,0.125162,29.386,-434.104536,-434.09617,-434.095226,-434.139044,9
124667,CC(C=O)C1=NC=NO1,1.6627,67.76,-0.2682,-0.053,0.2152,0.111723,28.681,-453.955212,-453.946846,-453.945902,-453.989799,9
124668,CC(C=O)C1=NNC=C1,4.4892,75.28,-0.2369,-0.0187,0.2182,0.136326,30.885,-418.040056,-418.031398,-418.030453,-418.074853,9
124669,CC(C=O)C1=NNC=N1,4.8578,70.95,-0.2444,-0.0253,0.2191,0.124898,29.601,-434.103289,-434.094784,-434.093839,-434.138432,9
124670,CC(C=O)C1=NNN=C1,2.4156,70.95,-0.2501,-0.0295,0.2206,0.124874,29.569,-434.080769,-434.072265,-434.071321,-434.115926,9
124671,CC(C=O)C1=NOC=C1,1.9764,70.92,-0.2594,-0.0407,0.2187,0.123196,29.739,-437.89203,-437.883594,-437.88265,-437.926427,9
124672,CC(C=O)C1=NOC=N1,1.9894,66.83,-0.2612,-0.0467,0.2145,0.111648,28.673,-453.954173,-453.945813,-453.944869,-453.989376,9
124673,CC(C=O)C1=NON=C1,1.8106,67.09,-0.2718,-0.0639,0.2079,0.111059,28.834,-453.914674,-453.906336,-453.905391,-453.949253,9
124674,CC(C=O)C1=NON=N1,2.3581,64.18,-0.2743,-0.084,0.1904,0.098543,28.352,-469.95655,-469.948189,-469.947245,-469.991978,9
124675,CC(C=O)N1C=CC=N1,1.3742,75.29,-0.2473,-0.0391,0.2082,0.136011,30.305,-418.035912,-418.027399,-418.026454,-418.070422,9
124676,CC(C=O)N1C=CN=N1,2.4846,71.19,-0.2658,-0.0504,0.2154,0.123875,29.383,-434.071901,-434.063519,-434.062575,-434.106216,9
124677,CC(C=O)N1C=NC=N1,1.4367,70.46,-0.2654,-0.0486,0.2168,0.124615,29.053,-434.09651,-434.08811,-434.087166,-434.131679,9
124678,CC(C=O)N1C=NN=C1,4.318,70.04,-0.2586,-0.0575,0.201,0.12398,29.428,-434.083847,-434.0754,-434.074455,-434.118308,9
124679,CC(C=O)N1C=NN=N1,3.6627,66.75,-0.2845,-0.062,0.2224,0.111813,28.441,-450.111603,-450.10331,-450.102365,-450.146096,9
124680,CC(C=O)N1N=CC=N1,2.0721,71.5,-0.2601,-0.038,0.222,0.124534,29.082,-434.079902,-434.071583,-434.070639,-434.114151,9
124681,CC(C=O)N1N=CN=N1,2.5505,67.35,-0.2777,-0.0493,0.2284,0.112389,28.168,-450.117465,-450.109265,-450.108321,-450.151686,9
124682,CC(C=O)N1N=NN=N1,3.0944,63.62,-0.2918,-0.0632,0.2286,0.099517,27.566,-466.137706,-466.129564,-466.12862,-466.171895,9
124683,CC(CO)C1=CC=NN1,2.4568,77.51,-0.2334,0.0251,0.2584,0.1605,33.26,-419.226551,-419.217388,-419.216443,-419.261357,9
124684,CC(CO)C1=CC=NO1,2.2913,74.38,-0.2532,-0.0082,0.2451,0.147292,32.267,-439.080295,-439.071299,-439.070355,-439.114781,9
124685,CC(CO)C1=CN=NN1,6.0957,73.4,-0.2438,0.0111,0.2548,0.148991,31.795,-435.267719,-435.259076,-435.258132,-435.301346,9
124686,CC(CO)C1=CN=NO1,3.5358,70.9,-0.2699,-0.0358,0.2341,0.134729,31.83,-455.122132,-455.113145,-455.112201,-455.156653,9
124687,CC(CO)C1=CNN=C1,1.9317,77.17,-0.2352,0.0238,0.2589,0.160417,33.312,-419.224447,-419.215277,-419.214333,-419.259212,9
124688,CC(CO)C1=CNN=N1,3.3482,73.47,-0.2482,-0.0014,0.2467,0.14852,32.195,-435.264508,-435.255652,-435.254708,-435.298944,9
124689,CC(CO)C1=CON=C1,3.0203,73.09,-0.2561,-0.0099,0.2462,0.147319,32.188,-439.074621,-439.065693,-439.064749,-439.10918,9
124690,CC(CO)C1=CON=N1,2.6364,69.91,-0.2644,-0.04,0.2244,0.134974,31.635,-455.119613,-455.110834,-455.10989,-455.153862,9
124691,CC(CO)C1=NC=NN1,2.1744,72.96,-0.255,0.0113,0.2663,0.149483,31.789,-435.292089,-435.283314,-435.28237,-435.326471,9
124692,CC(CO)C1=NC=NO1,1.7625,69.74,-0.2818,-0.0233,0.2584,0.135802,31.118,-455.14519,-455.13631,-455.135366,-455.179994,9
124693,CC(CO)C1=NNC=C1,2.927,77.47,-0.2415,0.0245,0.2661,0.160266,33.427,-419.227134,-419.217952,-419.217008,-419.262046,9
124694,CC(CO)C1=NNC=N1,3.418,73.07,-0.257,0.011,0.268,0.148927,32.129,-435.290644,-435.281691,-435.280747,-435.325246,9
124695,CC(CO)C1=NNN=C1,1.2889,73.03,-0.2604,-0.0036,0.2569,0.148973,32.037,-435.268914,-435.259947,-435.259003,-435.304012,9
124696,CC(CO)C1=NNN=N1,1.5342,69.55,-0.2708,-0.0264,0.2445,0.136753,31.105,-451.309921,-451.301068,-451.300124,-451.344596,9
124697,CC(CO)C1=NOC=C1,1.5516,73.58,-0.2636,-0.011,0.2526,0.147308,32.259,-439.078894,-439.069982,-439.069038,-439.113451,9
124698,CC(CO)C1=NOC=N1,0.3776,69.24,-0.2709,-0.0234,0.2475,0.135793,31.141,-455.143433,-455.134652,-455.133708,-455.17774,9
124699,CC(CO)C1=NON=C1,2.6541,69.77,-0.2803,-0.0456,0.2347,0.13523,31.329,-455.10277,-455.093969,-455.093024,-455.137395,9
124700,CC(CO)C1=NON=N1,2.8719,66.19,-0.2832,-0.0689,0.2143,0.122714,30.781,-471.147184,-471.138415,-471.137471,-471.181608,9
124701,CC(CO)N1C=CC=N1,1.0677,77.65,-0.2374,0.023,0.2603,0.160427,32.711,-419.224435,-419.215516,-419.214572,-419.25903,9
124702,CC(CO)N1C=CN=N1,3.2134,73.58,-0.2567,0.0011,0.2578,0.148299,31.775,-435.261302,-435.252486,-435.251542,-435.295829,9
124703,CC(CO)N1C=NC=N1,2.5201,72.93,-0.2598,0.0082,0.268,0.149204,31.404,-435.28647,-435.277756,-435.276812,-435.320748,9
124704,CC(CO)N1C=NN=C1,5.871,72.41,-0.2476,0.0202,0.2678,0.1482,31.904,-435.273876,-435.264917,-435.263973,-435.308543,9
124705,CC(CO)N1C=NN=N1,4.9458,69.22,-0.2816,-0.015,0.2666,0.136281,30.823,-451.302446,-451.293727,-451.292783,-451.337288,9
124706,CC(CO)N1N=CC=N1,1.4046,74.1,-0.2576,0.0006,0.2582,0.148633,31.636,-435.268646,-435.259742,-435.258798,-435.303327,9
124707,CC(CO)N1N=CN=N1,2.4417,69.81,-0.2851,-0.0221,0.263,0.136553,30.68,-451.307579,-451.298785,-451.297841,-451.342445,9
124708,CC(CO)N1N=NN=N1,4.8613,66.06,-0.2981,-0.0429,0.2552,0.123763,30.034,-467.329347,-467.320642,-467.319697,-467.363922,9
124709,CC(N)=[NH+]C1=CC=N[N-]1,8.9362,85.55,-0.1858,-0.025,0.1608,0.135865,30.836,-414.201678,-414.193374,-414.192429,-414.235069,9
124710,CC(=Nc1ccno1)N,4.4681,82.13,-0.205,-0.0209,0.1841,0.124419,31.124,-434.080915,-434.072328,-434.071384,-434.11545,9
124711,CC(N)=[NH+]C1=CN=N[N-]1,11.5568,80.56,-0.2019,-0.0398,0.162,0.125065,29.755,-430.242363,-430.234241,-430.233297,-430.275629,9
124712,CC(=Nc1cnno1)N,6.8891,78.15,-0.2186,-0.0365,0.1821,0.111622,30.828,-450.123714,-450.114926,-450.113982,-450.158587,9
124713,CC(N)=[NH+]C1=NC=N[N-]1,9.3376,79.72,-0.2011,-0.0379,0.1632,0.125839,29.275,-430.274117,-430.266095,-430.265151,-430.307373,9
124714,CC(=Nc1ncno1)N,6.0541,75.27,-0.2294,-0.0299,0.1995,0.113239,29.716,-450.149584,-450.141173,-450.140228,-450.183751,9
124715,CC(=Nc1nc[nH]n1)N,1.7847,78.64,-0.2028,0.0056,0.2085,0.126267,30.752,-430.287244,-430.278806,-430.277862,-430.321486,9
124716,CC(=Nc1cn[nH]n1)N,3.5328,77.54,-0.2098,-0.0073,0.2025,0.125977,30.889,-430.272654,-430.264081,-430.263137,-430.306316,9
124717,CC(=Nc1n[nH]nn1)N,2.5356,74.38,-0.2203,-0.0126,0.2077,0.114014,29.858,-446.307611,-446.299228,-446.298284,-446.341945,9
124718,CC(=Nc1ncon1)N,4.5599,74.06,-0.2252,-0.019,0.2061,0.112964,29.936,-450.141072,-450.132603,-450.131659,-450.175751,9
124719,CC(=Nc1nnon1)N,6.2551,70.77,-0.2404,-0.0525,0.1879,0.099836,29.609,-466.146205,-466.137702,-466.136758,-466.180817,9
124720,CC(N)C1=C(N)N=NO1,4.9962,72.05,-0.2255,-0.0306,0.1948,0.135831,33.158,-451.294622,-451.285386,-451.284442,-451.329399,9
124721,CC([NH3+])C1=C([O-])C=NN1,5.2278,83.86,-0.2135,-0.0739,0.1397,0.14289,38.685,-435.263652,-435.251626,-435.250681,-435.305012,9
124722,CC([NH3+])C1=C([O-])C=NO1,1.6178,79.83,-0.2491,-0.0956,0.1535,0.131314,36.611,-455.124969,-455.11413,-455.113185,-455.161791,9
124723,CC([NH3+])C1=C([O-])N=NO1,3.5986,76.25,-0.2619,-0.1104,0.1515,0.118452,36.486,-471.171898,-471.160927,-471.159983,-471.208981,9
124724,CC([NH3+])C1=C([O-])NN=N1,4.1544,70.93,-0.2164,0.0185,0.2349,0.138034,31.308,-451.327425,-451.319185,-451.31824,-451.360262,9
124725,CC([NH3+])C1=C([O-])ON=C1,6.1247,70.71,-0.2182,0.0143,0.2325,0.13709,31.023,-455.143949,-455.135777,-455.134832,-455.176807,9
124726,CC([NH3+])C1=C([O-])ON=N1,5.929,67.96,-0.2327,-0.0173,0.2154,0.124334,30.798,-471.188526,-471.180298,-471.179354,-471.221396,9
124727,CC(N)C1=NC(C)=NO1,2.0596,74.36,-0.2519,-0.0132,0.2388,0.147536,33.129,-435.278147,-435.268904,-435.26796,-435.312669,9
124728,CC(N)C1=NC(N)=NO1,1.4135,70.91,-0.2367,-0.0047,0.2319,0.13705,32.818,-451.330231,-451.32131,-451.320366,-451.364236,9
124729,CC(N)C1=NC(O)=NO1,3.5992,66.6,-0.256,-0.0163,0.2397,0.1247,31.379,-471.205099,-471.196469,-471.195525,-471.238998,9
124730,CC([NH3+])C1=N[N-]C(=N)O1,5.0898,87.5,-0.241,-0.0967,0.1443,0.131197,36.779,-451.307683,-451.296224,-451.29528,-451.348241,9
124731,CC([NH3+])C1=N[N-]C(=O)O1,7.1473,80.29,-0.263,-0.1082,0.1547,0.118937,35.807,-471.207719,-471.196434,-471.19549,-471.248979,9
124732,CC([NH3+])C1=N[N-]C(O)=N1,4.4103,70.2,-0.2256,0.0163,0.2419,0.13828,32.065,-451.35698,-451.348408,-451.347464,-451.390295,9
124733,CC([NH3+])C1=NNC=C1[O-],1.4064,74.83,-0.1968,0.0272,0.2239,0.149968,32.765,-435.284802,-435.276295,-435.275351,-435.317795,9
124734,CC([NH3+])C1=NOC(=N)[N-]1,4.7743,72.2,-0.2188,0.007,0.2258,0.136916,32.43,-451.320519,-451.311806,-451.310862,-451.354155,9
124735,CC([NH3+])C1=NOC([O-])=C1,6.8499,72.6,-0.229,-0.0232,0.2058,0.136496,32.1,-455.144633,-455.136099,-455.135155,-455.178003,9
124736,CC([NH3+])C1=NOC([O-])=N1,13.0246,69.23,-0.1924,-0.0055,0.1869,0.123497,30.085,-471.177944,-471.169698,-471.168754,-471.211258,9
124737,CC([NH3+])C1=NOC=C1[O-],3.6468,70.88,-0.2186,-0.0042,0.2144,0.136993,31.475,-455.134939,-455.126694,-455.12575,-455.167804,9
124738,CC([NH3+])C1=NON=C1[O-],6.3638,66.81,-0.2557,-0.032,0.2237,0.125028,30.358,-471.166631,-471.158567,-471.157623,-471.199411,9
124739,CC(O)C1=C(C)C=NN1,2.7823,77.65,-0.2252,0.0239,0.2491,0.159963,34.004,-419.234766,-419.225542,-419.224597,-419.269194,9
124740,CC(O)C1=C(C)C=NO1,2.4963,74.64,-0.2501,-0.0119,0.2382,0.146406,33.344,-439.087668,-439.078359,-439.077415,-439.122488,9
124741,CC(O)C1=C(C)N=NN1,4.3371,73.82,-0.2415,0.0036,0.2451,0.147775,33.046,-435.274145,-435.265071,-435.264127,-435.308495,9
124742,CC(O)C1=C(C)N=NO1,3.2626,71.3,-0.2584,-0.0343,0.2241,0.134002,32.774,-455.131613,-455.122513,-455.121569,-455.166231,9
124743,CC(O)C1=C(C)NN=C1,3.4229,77.54,-0.2268,0.0237,0.2505,0.159572,34.278,-419.233421,-419.224005,-419.22306,-419.268977,9
124744,CC(O)C1=C(C)NN=N1,4.7692,74.34,-0.2488,-0.005,0.2439,0.14755,33.227,-435.275914,-435.266646,-435.265701,-435.310928,9
124745,CC(O)C1=C(C)ON=C1,4.4344,74.68,-0.2438,-0.0038,0.24,0.146185,33.344,-439.087841,-439.07855,-439.077606,-439.122786,9
124746,CC(O)C1=C(C)ON=N1,3.1263,71.16,-0.2642,-0.0385,0.2257,0.133898,32.777,-455.133715,-455.124502,-455.123558,-455.168485,9
124747,CC(O)C1=C(N)C=NN1,2.1911,74.29,-0.2038,0.0286,0.2324,0.149029,33.809,-435.278632,-435.269491,-435.268546,-435.312659,9
124748,CC(O)C1=C(N)C=NO1,2.8876,71.81,-0.2093,-0.0072,0.2021,0.136152,32.7,-455.132914,-455.124198,-455.123253,-455.166402,9
124749,CC(O)C1=C(N)N=NN1,3.6408,70.66,-0.2148,0.0063,0.2212,0.137087,32.709,-451.321751,-451.312872,-451.311928,-451.355538,9
124750,CC(O)C1=C(N)N=NO1,3.7366,68.43,-0.2192,-0.0329,0.1863,0.123686,32.106,-471.179129,-471.170486,-471.169542,-471.212599,9
124751,CC(O)C1=C(N)NN=C1,3.6081,74.16,-0.2016,0.036,0.2376,0.148481,34.367,-435.278467,-435.269102,-435.268158,-435.313052,9
124752,CC(O)C1=C(N)NN=N1,4.1538,71.26,-0.213,0.0145,0.2276,0.137053,32.866,-451.323759,-451.315023,-451.314079,-451.357128,9
124753,CC(O)C1=C(N)ON=C1,4.6612,71.64,-0.2133,0.0142,0.2275,0.135427,33.128,-455.137366,-455.128358,-455.127414,-455.171876,9
124754,CC(O)C1=C(N)ON=N1,3.7658,68.72,-0.2238,-0.0158,0.208,0.123168,32.766,-471.188999,-471.180205,-471.179261,-471.222379,9
124755,CC(O)C1=C(O)C=NN1,1.8982,70.69,-0.2097,0.0225,0.2323,0.136404,33.002,-455.156923,-455.147985,-455.147041,-455.190816,9
124756,CC(O)C1=C(O)N=NN1,2.8678,67.01,-0.2267,-0.0025,0.2242,0.124805,31.528,-471.20236,-471.193844,-471.1929,-471.235868,9
124757,CC(O)C1=C(O)N=NO1,1.8847,64.6,-0.2461,-0.0452,0.201,0.110726,31.312,-491.054154,-491.045426,-491.044482,-491.088221,9
124758,CC(O)C1=C(O)NN=C1,2.0127,70.1,-0.2111,0.0386,0.2497,0.137356,31.895,-455.166942,-455.158564,-455.157619,-455.19997,9
124759,CC(O)C1=CC(C)=NN1,2.2452,78.81,-0.2325,0.024,0.2565,0.159604,34.275,-419.240251,-419.230913,-419.229969,-419.274757,9
124760,CC(O)C1=CC(C)=NO1,2.2787,75.42,-0.256,-0.0086,0.2474,0.146314,33.454,-439.092099,-439.08284,-439.081895,-439.126645,9
124761,CC(O)C1=CC(N)=NN1,1.7731,75.28,-0.1993,0.0278,0.2271,0.148963,34.072,-435.288619,-435.279568,-435.278624,-435.32245,9
124762,CC(O)C1=CC(N)=NO1,2.357,71.93,-0.2327,-0.0008,0.2319,0.135777,33.122,-455.14155,-455.132608,-455.131664,-455.175531,9
124763,CC(O)C1=CC(O)=NN1,1.8107,70.87,-0.2177,0.0221,0.2397,0.136668,32.782,-455.168945,-455.16023,-455.159285,-455.202516,9
124764,CC(O)C1=CC(O)=NO1,1.2882,67.66,-0.2546,-0.009,0.2456,0.123514,31.681,-475.019806,-475.011201,-475.010257,-475.05358,9
124765,CC(O)C1=CC=NN1C,1.7622,78.31,-0.2368,0.0137,0.2505,0.159945,33.601,-419.230849,-419.22172,-419.220776,-419.264829,9
124766,CC(O)C1=CN(C)N=C1,3.3705,79.14,-0.2324,0.0192,0.2517,0.159455,33.823,-419.228459,-419.219015,-419.218071,-419.263816,9
124767,CC(O)C1=CN(C)N=N1,4.7295,75.35,-0.2535,-0.0052,0.2483,0.147527,32.756,-435.269337,-435.260102,-435.259158,-435.304637,9
124768,CC(O)C1=CN=CN=N1,2.5011,72.9,-0.2519,-0.0828,0.1691,0.124861,29.436,-434.074899,-434.066872,-434.065928,-434.108243,9
124769,CC(O)C1=CN=NC=N1,1.4761,72.85,-0.2494,-0.079,0.1704,0.124839,29.458,-434.07604,-434.067999,-434.067055,-434.109357,9
124770,CC(O)C1=CN=NN1C,3.7571,74.08,-0.2534,-0.004,0.2494,0.147835,32.666,-435.268311,-435.259285,-435.25834,-435.302309,9
124771,CC(O)C1=CN=NN=N1,3.7913,69.25,-0.2704,-0.0991,0.1713,0.111041,29.473,-450.068639,-450.060414,-450.05947,-450.102441,9
124772,CC(O)C1=CNN=C1C,1.5585,77.41,-0.2324,0.0283,0.2607,0.159602,34.411,-419.23476,-419.225487,-419.224543,-419.269097,9
124773,CC(O)C1=CNN=C1N,0.7387,74.05,-0.2049,0.0329,0.2378,0.148863,34.196,-435.284187,-435.275091,-435.274146,-435.3179,9
124774,CC(O)C1=CNN=C1O,1.9491,70.12,-0.2199,0.0266,0.2465,0.136555,33.012,-455.165262,-455.156463,-455.155519,-455.198869,9
124775,CC(O)C1=CON=C1C,2.9159,73.37,-0.2539,-0.0042,0.2497,0.146574,33.275,-439.085994,-439.076932,-439.075988,-439.120181,9
124776,CC(O)C1=CON=C1N,2.6952,70.06,-0.2364,0.0036,0.24,0.135986,32.892,-455.136163,-455.127359,-455.126415,-455.169705,9
124777,CC(O)C1=CON=C1O,1.8913,66.23,-0.2578,-0.0038,0.254,0.123753,31.543,-475.015728,-475.007254,-475.00631,-475.049108,9
124778,CC(O)C1=NC(C)=NN1,1.9414,74.15,-0.2476,0.0151,0.2626,0.148104,33.112,-435.307358,-435.298196,-435.297252,-435.341696,9
124779,CC(O)C1=NC(C)=NO1,1.3549,70.64,-0.282,-0.0207,0.2613,0.134745,32.364,-455.158758,-455.14964,-455.148696,-455.193423,9
124780,CC(O)C1=NC(N)=NN1,2.2935,70.71,-0.2099,0.0193,0.2292,0.137591,32.864,-451.358354,-451.349531,-451.348587,-451.391961,9
124781,CC(O)C1=NC(N)=NO1,1.1971,67.2,-0.2416,-0.0122,0.2294,0.124242,32.088,-471.211011,-471.202208,-471.201263,-471.245127,9
124782,CC(O)C1=NC(O)=NO1,2.5588,62.95,-0.2678,-0.0241,0.2437,0.111933,30.599,-491.08555,-491.077057,-491.076113,-491.119553,9
124783,CC(O)C1=NC=CN=N1,3.6305,73.21,-0.2487,-0.0839,0.1648,0.12472,29.553,-434.076944,-434.068887,-434.067943,-434.110313,9
124784,CC(O)C1=NC=NN1C,2.8295,73.46,-0.2581,0.0042,0.2623,0.148368,32.352,-435.295876,-435.286803,-435.285859,-435.330315,9
124785,CC(O)C1=NC=NN=N1,2.5735,68.69,-0.2639,-0.1031,0.1608,0.112038,29.118,-450.101103,-450.092965,-450.092021,-450.134677,9
124786,CC(O)C1=NN(C)C=C1,4.0751,79.29,-0.2347,0.0165,0.2513,0.159181,33.915,-419.233001,-419.22344,-419.222496,-419.269015,9
124787,CC(O)C1=NN(C)C=N1,4.5563,74.61,-0.2528,0.0032,0.256,0.148255,32.498,-435.296795,-435.287661,-435.286717,-435.331708,9
124788,CC(O)C1=NN(C)N=C1,1.8725,75.12,-0.2529,-0.0074,0.2455,0.147796,32.686,-435.27526,-435.265877,-435.264933,-435.311367,9
124789,CC(O)C1=NN(C)N=N1,3.3646,71.13,-0.2707,-0.0277,0.243,0.13589,31.695,-451.317034,-451.307954,-451.30701,-451.352048,9
124790,CC(O)C1=NNC(=O)N1,3.1776,66.81,-0.2233,0.0095,0.2328,0.125048,31.698,-471.250478,-471.241834,-471.24089,-471.284155,9
124791,CC(O)C1=NNC(C)=C1,4.4414,78.96,-0.2382,0.0176,0.2557,0.159136,34.592,-419.24086,-419.231221,-419.230277,-419.276307,9
124792,CC(O)C1=NNC(C)=N1,4.593,74.38,-0.2497,0.006,0.2558,0.147622,33.426,-435.306299,-435.296797,-435.295853,-435.341794,9
124793,CC(O)C1=NNC(N)=C1,5.1195,75.36,-0.2145,0.0299,0.2444,0.148297,34.516,-435.286319,-435.27693,-435.275986,-435.320776,9
124794,CC(O)C1=NNC(N)=N1,5.2841,70.85,-0.2316,0.023,0.2545,0.136975,33.345,-451.356599,-451.347457,-451.346513,-451.390658,9
124795,CC(O)C1=NNC(O)=C1,4.3107,70.68,-0.228,0.031,0.2589,0.135822,33.419,-455.164292,-455.155186,-455.154241,-455.198512,9
124796,CC(O)C1=NNC=C1C,3.87,77.56,-0.2357,0.0189,0.2547,0.159359,34.549,-419.237258,-419.227761,-419.226817,-419.27205,9
124797,CC(O)C1=NNC=C1N,2.7246,74.8,-0.1916,0.0257,0.2173,0.14909,34.106,-435.282772,-435.273819,-435.272875,-435.316183,9
124798,CC(O)C1=NNC=C1O,5.1757,70.68,-0.2184,0.0165,0.2348,0.135633,33.708,-455.156861,-455.147576,-455.146632,-455.191312,9
124799,CC(O)C1=NNN=C1C,1.5217,73.38,-0.2534,-0.0054,0.248,0.147868,33.331,-435.281076,-435.271759,-435.270815,-435.315835,9
124800,CC(O)C1=NNN=C1N,1.4496,70.64,-0.2108,0.0048,0.2156,0.137636,32.852,-451.332283,-451.323537,-451.322593,-451.365596,9
124801,CC(O)C1=NNN=C1O,2.6586,66.5,-0.2384,-0.0075,0.2309,0.124598,32.089,-471.20718,-471.198317,-471.197372,-471.241212,9
124802,CC(O)C1=NOC(=N)O1,1.7871,64.76,-0.2592,-0.0141,0.2451,0.111047,30.593,-491.068682,-491.060186,-491.059242,-491.102323,9
124803,CC(O)C1=NOC(=O)N1,5.0503,63.08,-0.2574,-0.0107,0.2466,0.11217,30.423,-491.106316,-491.097973,-491.097028,-491.139775,9
124804,CC(O)C1=NOC(=O)O1,3.3933,59.68,-0.2917,-0.0229,0.2688,0.099187,29.364,-510.975405,-510.967136,-510.966192,-511.008891,9
124805,CC(O)C1=NOC(C)=C1,3.8962,75.46,-0.2578,-0.011,0.2469,0.14605,33.517,-439.093659,-439.084279,-439.083334,-439.128416,9
124806,CC(O)C1=NOC(C)=N1,2.9237,70.65,-0.2716,-0.0232,0.2484,0.134494,32.484,-455.160341,-455.151063,-455.150118,-455.19519,9
124807,CC(O)C1=NOC(N)=C1,4.8629,72.2,-0.2242,0.0085,0.2326,0.135205,33.513,-455.143762,-455.134629,-455.133684,-455.17793,9
124808,CC(O)C1=NOC(N)=N1,4.0185,67.28,-0.2501,0.0013,0.2515,0.123969,32.372,-471.21539,-471.206486,-471.205541,-471.249232,9
124809,CC(O)C1=NOC=C1C,3.5982,73.58,-0.2587,-0.0119,0.2467,0.1463,33.45,-439.087348,-439.078036,-439.077092,-439.121969,9
124810,CC(O)C1=NOC=C1N,2.5912,70.79,-0.2115,-0.0042,0.2073,0.136182,32.809,-455.133624,-455.124954,-455.12401,-455.166862,9
124811,CC(O)C1=NON=C1C,3.2639,69.79,-0.2805,-0.0425,0.2379,0.134186,32.585,-455.114558,-455.105421,-455.104477,-455.148971,9
124812,CC(O)C1=NON=C1N,3.6781,66.91,-0.2418,-0.0296,0.2122,0.124205,31.834,-471.168006,-471.159525,-471.158581,-471.201128,9
124813,CC(O)C1=NON=C1O,2.9253,63.05,-0.2752,-0.0427,0.2326,0.111244,30.93,-491.040174,-491.031653,-491.030709,-491.073773,9
124814,CC(O)CC1=CC=NN1,4.1853,77.97,-0.2263,0.0305,0.2568,0.160832,32.766,-419.236302,-419.227594,-419.22665,-419.26996,9
124815,CC(O)CC1=CC=NO1,4.0121,74.69,-0.2453,-0.0008,0.2445,0.147088,32.199,-439.085565,-439.076722,-439.075778,-439.120212,9
124816,CC(O)CC1=CN=NN1,6.3444,74.12,-0.243,0.0118,0.2548,0.148658,31.865,-435.273541,-435.264911,-435.263967,-435.307249,9
124817,CC(O)CC1=CN=NO1,5.0716,70.77,-0.2636,-0.0306,0.233,0.134608,31.706,-455.127458,-455.118714,-455.11777,-455.161658,9
124818,CC(O)CC1=CNN=C1,3.2942,77.58,-0.2297,0.0293,0.259,0.160347,33.242,-419.229656,-419.220687,-419.219743,-419.264107,9
124819,CC(O)CC1=CNN=N1,4.214,74.01,-0.2431,0.0077,0.2507,0.148227,32.216,-435.27042,-435.261624,-435.26068,-435.304704,9
124820,CC(O)CC1=CON=C1,4.4273,73.81,-0.2494,-0.0023,0.2471,0.147197,32.201,-439.081322,-439.072518,-439.071574,-439.115561,9
124821,CC(O)CC1=CON=N1,4.3391,70.03,-0.2631,-0.0327,0.2304,0.134638,31.647,-455.125847,-455.117139,-455.116195,-455.160075,9
124822,CC(O)CC1=NC=NN1,4.2207,73.26,-0.2492,0.0179,0.2671,0.149438,31.516,-435.3015,-435.292983,-435.292039,-435.335043,9
124823,CC(O)CC1=NC=NO1,3.0489,69.95,-0.2782,-0.0216,0.2565,0.135599,31.054,-455.150496,-455.141783,-455.140839,-455.185124,9
124824,CC(O)CC1=NNC=C1,1.1141,77.84,-0.2362,0.0297,0.2659,0.160209,33.329,-419.233,-419.224039,-419.223095,-419.267422,9
124825,CC(O)CC1=NNC=N1,4.2183,73.95,-0.2445,-0.001,0.2435,0.149473,31.309,-435.301595,-435.293173,-435.292229,-435.335228,9
124826,CC(O)CC1=NNN=C1,1.8369,73.51,-0.2536,0.003,0.2566,0.148859,31.99,-435.275202,-435.266435,-435.265491,-435.309546,9
124827,CC(O)CC1=NNN=N1,3.4247,69.78,-0.2707,-0.0214,0.2493,0.136458,31.093,-451.313908,-451.305161,-451.304217,-451.34864,9
124828,CC(O)CC1=NOC=C1,2.8082,73.93,-0.2566,-0.0036,0.253,0.147127,32.225,-439.084416,-439.075661,-439.074717,-439.118633,9
124829,CC(O)CC1=NOC=N1,1.2533,69.59,-0.2725,-0.021,0.2515,0.135494,31.129,-455.146959,-455.138197,-455.137253,-455.182044,9
124830,CC(O)CC1=NON=C1,4.765,70.02,-0.2846,-0.0374,0.2472,0.135095,31.283,-455.109282,-455.100665,-455.099721,-455.143413,9
124831,CC(O)CC1=NON=N1,3.7984,66.64,-0.2841,-0.0671,0.217,0.122641,30.697,-471.15231,-471.143704,-471.142759,-471.186472,9
124832,CC(O)CN1C=CC=N1,1.0116,78.12,-0.2419,0.0173,0.2593,0.160296,32.619,-419.230264,-419.221415,-419.220471,-419.264635,9
124833,CC(O)CN1C=CN=N1,5.0689,74.2,-0.2489,0.0086,0.2575,0.14812,31.802,-435.266198,-435.257436,-435.256492,-435.300447,9
124834,CC(O)CN1C=NC=N1,4.5076,73.44,-0.2551,0.0139,0.269,0.148883,31.4,-435.289715,-435.280992,-435.280048,-435.324908,9
124835,CC(O)CN1C=NN=C1,7.0667,73.03,-0.242,0.0251,0.2671,0.148236,31.859,-435.278646,-435.269815,-435.268871,-435.313023,9
124836,CC(O)CN1C=NN=N1,6.7275,69.73,-0.2745,-0.0065,0.268,0.136113,30.849,-451.307995,-451.299331,-451.298387,-451.342307,9
124837,CC(O)CN1N=CC=N1,1.3562,75.0,-0.259,-0.0121,0.2469,0.149243,30.834,-435.275949,-435.267567,-435.266622,-435.309788,9
124838,CC(O)CN1N=CN=N1,4.3362,70.33,-0.2809,-0.0181,0.2629,0.136395,30.655,-451.310126,-451.301424,-451.300479,-451.344648,9
124839,CC(O)CN1N=NN=N1,6.027,66.58,-0.296,-0.0419,0.2542,0.123746,29.92,-467.331734,-467.323202,-467.322258,-467.366,9
124840,CC1(Cc2n1ncc2)C,2.9815,82.04,-0.2307,0.038,0.2687,0.160441,31.524,-382.071187,-382.062997,-382.062053,-382.103889,9
124841,CC1(Cc2n1nnc2)C,5.3661,78.06,-0.247,0.015,0.2619,0.148329,30.621,-398.105886,-398.097855,-398.09691,-398.138316,9
124842,CC1(Cc2n1ncn2)C,4.0321,77.13,-0.2498,0.0252,0.275,0.148895,30.407,-398.12998,-398.121932,-398.120988,-398.162709,9
124843,CC1(Cn2c1ccn2)C,3.1741,82.27,-0.2326,0.0339,0.2665,0.160711,31.388,-382.06547,-382.057266,-382.056322,-382.098168,9
124844,CC1(Cn2c1ncn2)C,3.7815,77.38,-0.2518,0.0217,0.2736,0.14918,30.291,-398.124357,-398.116257,-398.115313,-398.157131,9
124845,CC1(Cn2c1cnn2)C,5.4541,78.26,-0.2491,0.0106,0.2597,0.148609,30.498,-398.100012,-398.091977,-398.091033,-398.132446,9
124846,CC1(CC1)c2ccn[nH]2,2.6374,81.1,-0.2316,0.0251,0.2567,0.161192,31.639,-382.08518,-382.076861,-382.075917,-382.119118,9
124847,CC1(CC1)c2ccno2,3.1361,79.26,-0.238,-0.0062,0.2318,0.148152,30.628,-401.940895,-401.932907,-401.931963,-401.973645,9
124848,CC1(CC1)c2cnn[nH]2,4.8742,77.22,-0.2484,0.002,0.2505,0.149108,30.611,-398.121345,-398.113195,-398.112251,-398.155058,9
124849,CC1(CC1)c2cnno2,4.357,75.83,-0.254,-0.0329,0.2211,0.135528,30.253,-417.983217,-417.975219,-417.974275,-418.015981,9
124850,CC1(CC1)c2c[nH]nc2,2.1596,80.67,-0.2318,0.0248,0.2566,0.161269,31.643,-382.082119,-382.073878,-382.072934,-382.115571,9
124851,CC1(CC1)c2c[nH]nn2,3.8983,78.22,-0.2332,0.0022,0.2354,0.149124,30.699,-398.124063,-398.116062,-398.115118,-398.156839,9
124852,CC1(CC1)c2cnoc2,3.2568,76.8,-0.2512,-0.0093,0.2419,0.147981,30.638,-401.932638,-401.924541,-401.923596,-401.966035,9
124853,CC1(CC1)c2conn2,3.7118,74.56,-0.2498,-0.036,0.2139,0.135609,30.078,-417.979312,-417.971386,-417.970442,-418.012056,9
124854,CC1(CC1)c2[nH]ncn2,3.1894,77.71,-0.241,0.0163,0.2573,0.150077,30.307,-398.152714,-398.144769,-398.143824,-398.185472,9
124855,CC1(CC1)c2ncno2,2.2211,74.6,-0.2652,-0.0205,0.2447,0.136699,29.482,-418.007081,-417.999219,-417.998275,-418.039832,9
124856,CC1(CC1)c2cc[nH]n2,1.9354,81.84,-0.2228,0.0238,0.2467,0.16118,31.761,-382.086698,-382.07853,-382.077586,-382.119748,9
124857,CC1(CC1)c2nc[nH]n2,2.3615,77.56,-0.2361,0.0095,0.2455,0.149739,30.483,-398.150449,-398.14243,-398.141485,-398.183629,9
124858,CC1(CC1)c2cn[nH]n2,0.5918,77.54,-0.2398,-0.0023,0.2375,0.149806,30.432,-398.128955,-398.120964,-398.12002,-398.161893,9
124859,CC1(CC1)c2n[nH]nn2,1.915,74.08,-0.2579,-0.0226,0.2354,0.137609,29.487,-414.17075,-414.16290300000003,-414.161959,-414.203472,9
124860,CC1(CC1)c2ccon2,2.7031,77.87,-0.2502,-0.0089,0.2413,0.148059,30.645,-401.937157,-401.929153,-401.928209,-401.970398,9
124861,CC1(CC1)c2ncon2,1.0135,73.61,-0.2619,-0.0245,0.2374,0.136586,29.478,-418.002625,-417.994722,-417.993777,-418.036416,9
124862,CC1(CC1)c2cnon2,3.8613,73.96,-0.2686,-0.0427,0.226,0.135996,29.71,-417.961865,-417.953977,-417.953033,-417.995006,9
124863,CC1(CC1)c2nnon2,3.1107,70.51,-0.2796,-0.0681,0.2116,0.123579,29.084,-434.00677,-433.998918,-433.997974,-434.040111,9
124864,CC1(CC1)n2cccn2,2.1572,81.24,-0.2368,0.0244,0.2611,0.160704,31.255,-382.081464,-382.073326,-382.072382,-382.114581,9
124865,CC1(CC1)n2ccnn2,4.4733,77.05,-0.2542,0.0021,0.2563,0.148592,30.318,-398.118004,-398.109972,-398.109028,-398.151264,9
124866,CC1(CC1)n2cncn2,3.2935,76.45,-0.2593,0.0097,0.2689,0.14947,29.943,-398.143638,-398.135692,-398.134748,-398.176633,9
124867,CC1(CC1)n2cnnc2,6.1683,75.79,-0.2456,0.0186,0.2641,0.148914,30.267,-398.132036,-398.124023,-398.123079,-398.16504,9
124868,CC1(CC1)n2cnnn2,5.9248,72.65,-0.276,-0.013,0.2629,0.136668,29.321,-414.15959,-414.151686,-414.150741,-414.192775,9
124869,CC1(CC1)n2nccn2,0.5536,77.63,-0.2558,-0.0006,0.2552,0.149145,30.016,-398.124708,-398.116705,-398.115761,-398.158445,9
124870,CC1(CC1)n2ncnn2,2.9781,73.59,-0.28,-0.0224,0.2576,0.137126,29.058,-414.164235,-414.156379,-414.155435,-414.197749,9
124871,CC1(CC1)n2nnnn2,5.1231,69.51,-0.3051,-0.0435,0.2616,0.12429,28.432,-430.185743,-430.177929,-430.176985,-430.219422,9
124872,CC1(CN1)C1=CC=NN1,3.715,78.33,-0.2253,0.0242,0.2495,0.149965,30.736,-398.125672,-398.117592,-398.116648,-398.158924,9
124873,CC1(CN1)C1=CC=NO1,2.9578,75.17,-0.2429,-0.0078,0.2351,0.13675,29.724,-417.979955,-417.972048,-417.971104,-418.012887,9
124874,CC1(CN1)C1=CN=NN1,5.8515,74.2,-0.2435,0.0047,0.2483,0.138187,29.455,-414.166459,-414.158663,-414.157719,-414.199088,9
124875,CC1(CN1)C1=CN=NO1,4.7584,71.67,-0.2578,-0.0343,0.2235,0.124122,29.347,-434.021813,-434.013903,-434.012958,-434.054743,9
124876,CC1(CN1)C1=CNN=C1,1.667,77.6,-0.2245,0.0263,0.2508,0.15007,30.683,-398.125621,-398.117582,-398.116637,-398.158688,9
124877,CC1(CN1)C1=CNN=N1,2.8447,74.18,-0.2381,0.0022,0.2404,0.137827,29.76,-414.165268,-414.157371,-414.156427,-414.198135,9
124878,CC1(CN1)C1=CON=C1,4.4989,73.88,-0.2443,-0.0081,0.2361,0.136872,29.66,-417.975255,-417.967414,-417.96647,-418.008118,9
124879,CC1(CN1)C1=CON=N1,3.75,70.51,-0.2536,-0.0365,0.2172,0.124239,29.221,-434.020012,-434.012162,-434.011217,-434.052892,9
124880,CC1(CN1)C1=NC=NN1,3.5351,73.66,-0.2473,0.012,0.2594,0.138882,29.265,-414.195648,-414.187868,-414.186924,-414.228207,9
124881,CC1(CN1)C1=NC=NO1,3.242,70.86,-0.2634,-0.026,0.2374,0.125289,28.562,-434.043884,-434.036145,-434.035201,-434.076739,9
124882,CC1(CN1)C1=NNC=C1,1.1587,78.22,-0.2284,0.0262,0.2546,0.149929,30.851,-398.128398,-398.120364,-398.11942,-398.161259,9
124883,CC1(CN1)C1=NNC=N1,2.0832,73.75,-0.2389,0.0078,0.2467,0.138483,29.509,-414.188671,-414.180801,-414.179857,-414.221829,9
124884,CC1(CN1)C1=NNN=C1,1.8533,73.91,-0.2432,-0.0004,0.2429,0.13849,29.547,-414.170168,-414.162294,-414.16135,-414.203073,9
124885,CC1(CN1)C1=NOC=C1,2.0788,74.26,-0.2516,-0.0065,0.2451,0.136842,29.734,-417.979195,-417.97136,-417.970416,-418.01192,9
124886,CC1(CN1)C1=NOC=N1,2.0199,69.63,-0.2555,-0.0262,0.2293,0.125258,28.578,-434.040303,-434.032554,-434.03161,-434.07331,9
124887,CC1(CN1)C1=NON=C1,4.2473,70.37,-0.2666,-0.0403,0.2263,0.124715,28.839,-434.003755,-433.99602,-433.995076,-434.036488,9
124888,CC1(CN1)C1=NON=N1,3.8239,66.6,-0.2691,-0.0707,0.1983,0.112139,28.234,-450.043929,-450.036168,-450.035224,-450.077391,9
124889,CC1(CO1)C1=CC=NN1,2.6956,74.62,-0.234,0.0139,0.2479,0.137098,30.05,-418.008914,-418.000919,-417.999975,-418.041998,9
124890,CC1(CO1)C1=CC=NO1,1.9087,71.38,-0.2537,-0.0168,0.2369,0.123794,29.073,-437.861995,-437.854137,-437.853192,-437.894952,9
124891,CC1(CO1)C1=CN=NN1,4.5299,70.45,-0.2536,-0.0059,0.2477,0.125109,28.899,-434.047836,-434.040047,-434.039103,-434.080564,9
124892,CC1(CO1)C1=CN=NO1,3.479,67.93,-0.27,-0.0431,0.2269,0.111154,28.715,-453.903253,-453.895388,-453.894444,-453.936189,9
124893,CC1(CO1)C1=CNN=C1,1.0314,73.81,-0.2347,0.0185,0.2532,0.137159,30.022,-418.009382,-418.001397,-418.000453,-418.042432,9
124894,CC1(CO1)C1=CNN=N1,2.7879,70.4,-0.2503,-0.0051,0.2452,0.1249,29.093,-434.04796,-434.040112,-434.039168,-434.080855,9
124895,CC1(CO1)C1=CON=C1,3.4978,70.15,-0.2561,-0.0164,0.2397,0.123891,29.035,-437.858381,-437.850568,-437.849624,-437.891322,9
124896,CC1(CO1)C1=CON=N1,2.5567,66.81,-0.2684,-0.0443,0.2241,0.111279,28.573,-453.901819,-453.894012,-453.893068,-453.934737,9
124897,CC1(CO1)C1=NC=NO1,2.4415,67.04,-0.282,-0.0378,0.2443,0.112374,27.885,-453.925354,-453.917669,-453.916724,-453.958269,9
124898,CC1(CO1)C1=NNC=C1,2.6508,74.4,-0.2401,0.0181,0.2581,0.136972,30.195,-418.012105,-418.004108,-418.003164,-418.045015,9
124899,CC1(CO1)C1=NNN=C1,1.7347,70.16,-0.2567,-0.0083,0.2484,0.12556,28.873,-434.053069,-434.045246,-434.044302,-434.085961,9
124900,CC1(CO1)C1=NOC=C1,1.8733,70.48,-0.2671,-0.0155,0.2516,0.123823,29.115,-437.86172,-437.853908,-437.852963,-437.894532,9
124901,CC1(CO1)C1=NOC=N1,1.7814,65.97,-0.276,-0.0358,0.2402,0.112322,27.92,-453.922493,-453.9148,-453.913855,-453.955524,9
124902,CC1(CO1)C1=NON=C1,3.1112,66.7,-0.288,-0.0494,0.2386,0.111704,28.208,-453.885356,-453.877652,-453.876708,-453.918154,9
124903,CC1(CO1)C1=NON=N1,2.8474,62.98,-0.2905,-0.0798,0.2108,0.099167,27.597,-469.925334,-469.917624,-469.91668,-469.958955,9
124904,CC1(O)CN2N=CC=C12,1.5408,75.18,-0.2432,0.0198,0.263,0.137099,30.134,-417.992181,-417.984312,-417.983368,-418.024528,9
124905,CC1(O)CN2N=CN=C12,3.3105,70.3,-0.2566,0.0146,0.2713,0.125305,29.184,-434.048725,-434.040849,-434.039904,-434.081292,9
124906,CC1(O)CN2N=NC=C12,5.3369,71.19,-0.2548,0.0061,0.2609,0.124752,29.382,-434.0244,-434.01658,-434.015635,-434.056694,9
124907,CC12CC1C1=CC=NN21,2.8625,78.89,-0.2299,0.0046,0.2345,0.137975,28.111,-380.829657,-380.822557,-380.821613,-380.860942,9
124908,CC12CC1C1=CN=NN21,5.3147,75.0,-0.2452,-0.0094,0.2357,0.125732,27.34,-396.862855,-396.855803,-396.854858,-396.894234,9
124909,CC12CC1C1=NC=NN21,3.7669,73.67,-0.2505,-0.012,0.2385,0.126434,26.97,-396.888055,-396.881121,-396.880177,-396.919239,9
124910,CC12CC1N1N=CC=C21,3.1255,78.82,-0.2313,0.0032,0.2344,0.138017,28.079,-380.827025,-380.819925,-380.818981,-380.858319,9
124911,CC12CC1N1N=CN=C21,3.6396,73.66,-0.2515,-0.0134,0.2381,0.126506,26.934,-396.885628,-396.87868,-396.877735,-396.916848,9
124912,CC12CC1N1N=NC=C21,5.4577,74.89,-0.2468,-0.0111,0.2357,0.125764,27.313,-396.860123,-396.853083,-396.852138,-396.891483,9
124913,Cc1c(c(n[nH]1)N)C#C,1.9077,81.76,-0.1996,0.0088,0.2085,0.124341,33.661,-396.93379,-396.924637,-396.923693,-396.967864,9
124914,Cc1c(c(no1)N)C#C,2.6883,77.57,-0.2296,-0.015,0.2146,0.11143,32.399,-416.787388,-416.778605,-416.77766,-416.820786,9
124915,Cc1c(c(n[nH]1)O)C#C,2.7574,77.47,-0.2133,0.0049,0.2182,0.112082,32.272,-416.811098,-416.802296,-416.801352,-416.84478,9
124916,Cc1c(c(no1)O)C#C,1.4573,73.52,-0.2365,-0.0205,0.216,0.099233,30.834,-436.663098,-436.654674,-436.65373,-436.696268,9
124917,Cc1c(c(n[nH]1)N)C#N,4.2767,75.56,-0.2212,-0.0114,0.2098,0.114355,31.23,-413.041388,-413.032678,-413.031734,-413.075575,9
124918,Cc1c(c(no1)N)C#N,1.4481,71.63,-0.2502,-0.0369,0.2133,0.101214,30.201,-432.892475,-432.884064,-432.88312,-432.925778,9
124919,Cc1c(c(n[nH]1)O)C#N,5.7006,71.31,-0.2449,-0.0164,0.2285,0.102111,29.776,-432.918093,-432.909727,-432.908782,-432.951986,9
124920,Cc1c(c(no1)O)C#N,2.7857,67.63,-0.2738,-0.0434,0.2304,0.089075,28.566,-452.767429,-452.759404,-452.75846,-452.800452,9
124921,CC1=C(C)C(=N)C=NO1,1.3421,81.78,-0.2292,-0.0496,0.1797,0.135312,31.716,-418.000099,-417.991361,-417.990417,-418.034022,9
124922,CC1=C(C)C(=N)N=NN1,5.3873,82.08,-0.2154,-0.0456,0.1698,0.136221,32.014,-414.180266,-414.171448,-414.170504,-414.214174,9
124923,CC1=C(C)C(=N)N=NO1,2.8852,78.84,-0.2392,-0.0736,0.1656,0.122169,31.717,-434.036421,-434.027571,-434.026627,-434.070483,9
124924,CC1=C(C)C(=N)NN=C1,1.7503,84.8,-0.204,-0.0445,0.1595,0.148752,32.489,-398.157924,-398.149157,-398.148213,-398.191555,9
124925,CC1=C(C)C(=N)NN=N1,0.5393,81.1,-0.2264,-0.0621,0.1643,0.136152,31.767,-414.185309,-414.176601,-414.175657,-414.219035,9
124926,CC1=C(C)C(=N)ON=C1,3.6958,80.79,-0.2309,-0.0658,0.1651,0.134936,31.862,-418.006687,-417.997821,-417.996877,-418.041276,9
124927,CC1=C(C)C(=N)ON=N1,3.0379,77.55,-0.2507,-0.0871,0.1636,0.121887,31.744,-434.041286,-434.03228,-434.031336,-434.076749,9
124928,Cc1c([nH]nc1C#C)C,3.2573,85.35,-0.2242,0.0001,0.2242,0.135108,33.55,-380.877233,-380.867859,-380.866915,-380.911907,9
124929,Cc1c([nH]nc1C#N)C,6.8736,78.96,-0.2521,-0.0229,0.2292,0.125027,31.251,-396.983266,-396.974307,-396.973363,-397.017746,9
124930,Cc1c(onc1C#C)C,3.483,81.04,-0.2484,-0.0299,0.2186,0.121984,32.455,-400.728806,-400.719619,-400.718675,-400.763514,9
124931,Cc1c(onc1C#N)C,5.6634,75.03,-0.2701,-0.055,0.2151,0.111637,30.374,-416.831308,-416.822461,-416.821516,-416.866023,9
124932,Cc1c([nH]ncc1=O)C,5.646,79.38,-0.2207,-0.0321,0.1886,0.136382,31.635,-418.051895,-418.043057,-418.042113,-418.086982,9
124933,Cc1c(oncc1=O)C,3.3268,75.7,-0.2465,-0.0617,0.1848,0.122709,30.934,-437.896304,-437.887534,-437.88659,-437.930866,9
124934,CC1=C(C)C(=O)N=NO1,3.9667,68.58,-0.2429,-0.0433,0.1996,0.104913,36.311,-454.019694,-454.007462,-454.006518,-454.06345,9
124935,Cc1cn[nH]c(=O)c1C,3.3463,78.81,-0.2294,-0.0548,0.1745,0.136557,31.287,-418.065927,-418.057249,-418.056305,-418.100065,9
124936,CC1=C(C)C(=O)NN=N1,1.9227,75.16,-0.2525,-0.0726,0.1798,0.123923,30.591,-434.091867,-434.083231,-434.082287,-434.126259,9
124937,Cc1cnoc(=O)c1C,5.596,74.96,-0.258,-0.0768,0.1812,0.122685,30.887,-437.908429,-437.899637,-437.898693,-437.943827,9
124938,CC1=C(C)C(=O)ON=N1,4.8107,71.86,-0.2711,-0.0942,0.1769,0.109847,30.716,-453.941466,-453.932732,-453.931788,-453.975542,9
124939,Cc1c([nH]nc1C=O)C,5.9931,79.08,-0.2407,-0.043,0.1977,0.135595,32.008,-418.052084,-418.042844,-418.0419,-418.087371,9
124940,Cc1c(onc1C=O)C,3.1962,74.21,-0.2585,-0.0656,0.1928,0.122627,31.044,-437.90828,-437.899354,-437.89841,-437.942439,9
124941,Cc1c([nH]nc1CO)C,3.2722,79.2,-0.2252,0.0238,0.249,0.159356,34.781,-419.239314,-419.229509,-419.228565,-419.274541,9
124942,Cc1c(onc1CO)C,2.3809,75.41,-0.2424,-0.0053,0.2371,0.14636,33.658,-439.093415,-439.083879,-439.082934,-439.128239,9
124943,Cc1cnn(c1C)C=O,5.1482,79.7,-0.2466,-0.0436,0.203,0.135679,31.429,-418.056556,-418.047657,-418.046713,-418.090854,9
124944,Cc1c(n(nn1)C=O)C,5.9014,75.25,-0.2594,-0.0651,0.1943,0.123214,30.76,-434.091329,-434.082501,-434.081557,-434.125381,9
124945,Cc1c(cn[nH]1)C(=O)N,1.5784,73.06,-0.2435,-0.0073,0.2362,0.126037,31.2,-434.135056,-434.126396,-434.125452,-434.169482,9
124946,Cc1c(cn[nH]1)C2CC2,2.6525,83.07,-0.2125,0.0283,0.2408,0.160897,31.918,-382.086831,-382.078124,-382.07718,-382.121727,9
124947,CC1=C(C=NN1)C1CN1,3.5563,78.04,-0.2334,0.0178,0.2512,0.150008,30.753,-398.125874,-398.11742,-398.116476,-398.159992,9
124948,CC1=C(C=NN1)C1CO1,3.8424,75.82,-0.2276,0.0202,0.2479,0.137023,30.083,-418.009037,-418.000683,-417.999739,-418.043005,9
124949,Cc1c(cn[nH]1)N2CC2,1.4268,79.75,-0.2197,0.0256,0.2452,0.149136,30.947,-398.118261,-398.109847,-398.108903,-398.152297,9
124950,Cc1c(cno1)C(=O)N,2.408,69.41,-0.26,-0.0297,0.2303,0.112653,30.347,-453.985799,-453.97734,-453.976396,-454.019558,9
124951,Cc1c(cno1)C2CC2,3.4676,79.52,-0.2305,-0.0034,0.2271,0.147832,30.821,-401.940685,-401.932267,-401.931323,-401.974731,9
124952,CC1=C(C=NO1)C1CN1,2.7512,74.47,-0.2527,-0.0134,0.2393,0.136862,29.724,-417.9787,-417.970495,-417.969551,-418.012389,9
124953,CC1=C(C=NO1)C1CO1,3.5538,72.27,-0.2462,-0.0123,0.2339,0.123809,29.068,-437.861906,-437.85376,-437.852816,-437.895653,9
124954,Cc1c(cno1)N2CC2,3.0498,76.29,-0.2375,-0.0062,0.2312,0.135929,29.905,-417.970924,-417.962735,-417.96179,-418.004575,9
124955,Cc1c(c(n[nH]1)C)C=O,4.7344,78.67,-0.242,-0.0349,0.2071,0.135737,32.034,-418.062705,-418.05358,-418.052636,-418.097282,9
124956,Cc1c(c(on1)C)C=O,2.6995,74.69,-0.2596,-0.0534,0.2062,0.122539,31.127,-437.914958,-437.906072,-437.905128,-437.948947,9
124957,Cc1c(c(n[nH]1)N)C=O,4.0697,76.23,-0.2081,-0.0323,0.1758,0.125375,31.669,-434.118226,-434.109561,-434.108617,-434.151882,9
124958,Cc1c(c(no1)N)C=O,2.181,71.84,-0.2337,-0.0538,0.1799,0.112048,30.828,-453.970373,-453.961863,-453.960918,-454.003716,9
124959,Cc1c(c(n[nH]1)O)C=O,5.7292,71.54,-0.2349,-0.0486,0.1864,0.113533,29.454,-453.997029,-453.988866,-453.987921,-454.030503,9
124960,Cc1c(c(no1)O)C=O,4.766,67.6,-0.2635,-0.071,0.1925,0.100166,28.608,-473.84658,-473.838584,-473.83764,-473.879678,9
124961,Cc1c(cn[nH]1)CC#C,2.3555,79.66,-0.2285,0.0234,0.252,0.136033,32.379,-380.865054,-380.856109,-380.855165,-380.899535,9
124962,Cc1c(cno1)CC#C,2.9923,76.01,-0.247,-0.01,0.237,0.12281,31.351,-400.717392,-400.708628,-400.707683,-400.751856,9
124963,Cc1c(nn[nH]1)CC#C,4.3239,75.99,-0.2448,0.0002,0.245,0.123946,31.362,-396.904202,-396.895471,-396.894527,-396.938386,9
124964,Cc1c(nno1)CC#C,3.79,72.55,-0.2613,-0.036,0.2253,0.110376,30.791,-416.761901,-416.753261,-416.752317,-416.79607,9
124965,Cc1cn[nH]c1CC#C,2.555,80.15,-0.2255,0.0278,0.2533,0.135829,32.299,-380.86555,-380.856507,-380.855563,-380.901289,9
124966,Cc1c([nH]nn1)CC#C,4.4631,76.35,-0.2414,0.0062,0.2476,0.123725,31.293,-396.904206,-396.895358,-396.894414,-396.939408,9
124967,Cc1cnoc1CC#C,3.0267,76.26,-0.247,-0.0087,0.2384,0.122867,31.335,-400.715787,-400.707033,-400.706089,-400.750219,9
124968,Cc1c(onn1)CC#C,3.8659,72.69,-0.2604,-0.0347,0.2257,0.110279,30.841,-416.759608,-416.750893,-416.749949,-416.794199,9
124969,Cc1c(cn[nH]1)CC#N,3.0717,74.61,-0.2435,0.012,0.2555,0.125879,30.18,-396.973913,-396.965395,-396.96445,-397.008104,9
124970,Cc1c(cno1)CC#N,2.7219,71.13,-0.2631,-0.0227,0.2403,0.112524,29.251,-416.824619,-416.816233,-416.815288,-416.858911,9
124971,Cc1c(nn[nH]1)CC#N,3.9719,70.99,-0.261,-0.0119,0.2491,0.113661,29.223,-413.012415,-413.004042,-413.003098,-413.046588,9
124972,Cc1c(nno1)CC#N,2.1528,67.71,-0.2791,-0.0494,0.2298,0.099996,28.728,-432.868508,-432.860196,-432.859251,-432.902731,9
124973,Cc1cn[nH]c1CC#N,3.7724,75.15,-0.242,0.0109,0.253,0.125525,30.256,-396.971563,-396.962888,-396.961944,-397.006792,9
124974,Cc1c([nH]nn1)CC#N,3.8834,71.42,-0.2582,-0.0099,0.2483,0.113324,29.279,-413.009166,-413.000655,-412.999711,-413.044462,9
124975,Cc1cnoc1CC#N,2.3945,71.33,-0.2637,-0.0249,0.2388,0.112459,29.29,-416.822095,-416.813644,-416.8127,-416.856738,9
124976,Cc1c(onn1)CC#N,2.0191,67.84,-0.277,-0.0505,0.2265,0.099844,28.843,-432.864722,-432.85633,-432.855386,-432.899372,9
124977,Cc1c(cn[nH]1)CC=O,1.36,75.85,-0.2312,-0.0235,0.2077,0.13628,31.053,-418.045906,-418.037085,-418.03614,-418.080465,9
124978,Cc1c(cno1)CC=O,1.8956,72.11,-0.2483,-0.0347,0.2135,0.122907,30.116,-437.897579,-437.888873,-437.887929,-437.932314,9
124979,Cc1c(nn[nH]1)CC=O,3.1011,72.01,-0.244,-0.0306,0.2134,0.124104,30.085,-434.084604,-434.075922,-434.074978,-434.119185,9
124980,Cc1c(nno1)CC=O,1.8855,68.69,-0.2581,-0.0446,0.2135,0.110379,29.638,-453.941696,-453.933051,-453.932107,-453.976367,9
124981,Cc1cn[nH]c1CC=O,2.5748,76.54,-0.236,-0.0344,0.2016,0.135879,31.183,-418.043691,-418.034649,-418.033705,-418.07974,9
124982,Cc1c([nH]nn1)CC=O,3.2261,72.61,-0.2504,-0.0446,0.2057,0.12368,30.207,-434.08186,-434.072962,-434.072017,-434.118034,9
124983,Cc1cnoc1CC=O,1.4069,72.62,-0.2492,-0.0442,0.205,0.122834,30.152,-437.896168,-437.887394,-437.88645,-437.931382,9
124984,Cc1c(onn1)CC=O,2.4032,69.5,-0.2597,-0.0536,0.2061,0.110011,29.825,-453.939744,-453.930968,-453.930024,-453.975083,9
124985,Cc1c(cn[nH]1)CCO,2.7328,78.15,-0.2257,0.0258,0.2516,0.159936,33.731,-419.231098,-419.221518,-419.220574,-419.266869,9
124986,Cc1c(cno1)CCO,2.9914,74.69,-0.2443,-0.0059,0.2385,0.14679,32.679,-439.084667,-439.075336,-439.074392,-439.120091,9
124987,Cc1c(nn[nH]1)CCO,3.7531,74.7,-0.2399,0.0011,0.2411,0.148025,32.686,-435.271091,-435.261778,-435.260834,-435.306549,9
124988,Cc1c(nno1)CCO,2.9362,71.51,-0.2553,-0.0343,0.221,0.134404,32.168,-455.129814,-455.120585,-455.11964,-455.165132,9
124989,Cc1cn[nH]c1CCO,2.4125,78.19,-0.2247,0.0265,0.2513,0.159967,33.725,-419.230566,-419.221,-419.220056,-419.266223,9
124990,Cc1c([nH]nn1)CCO,4.2702,74.46,-0.2403,0.0041,0.2444,0.14779,32.73,-435.26974,-435.260308,-435.259364,-435.305572,9
124991,Cc1cnoc1CCO,2.7855,75.09,-0.2437,-0.0051,0.2386,0.146841,32.689,-439.084341,-439.074981,-439.074037,-439.119822,9
124992,Cc1c(onn1)CCO,3.5589,71.71,-0.2575,-0.032,0.2256,0.134262,32.207,-455.128892,-455.11955,-455.118606,-455.164455,9
124993,Cc1c(onc1O)CN,1.8055,71.83,-0.2389,-0.0016,0.2373,0.136182,32.79,-455.143157,-455.134018,-455.133074,-455.177692,9
124994,Cc1c(c(n[nH]1)N)CO,3.0774,75.91,-0.1955,0.0304,0.2258,0.148944,34.351,-435.291027,-435.281691,-435.280747,-435.325127,9
124995,Cc1c(c(no1)N)CO,2.9603,72.11,-0.2246,0.0054,0.23,0.136134,33.007,-455.146919,-455.137952,-455.137008,-455.180629,9
124996,Cc1c(c(n[nH]1)O)CO,2.1635,71.44,-0.2198,0.0212,0.241,0.136467,33.297,-455.169326,-455.160152,-455.159208,-455.203414,9
124997,Cc1c(c(no1)O)CO,0.9577,67.78,-0.2464,-0.0052,0.2411,0.123583,31.923,-475.022471,-475.013626,-475.012682,-475.056324,9
124998,Cc1c([nH]nc1N)CO,3.2978,76.09,-0.1946,0.0338,0.2284,0.148364,34.604,-435.286066,-435.276459,-435.275515,-435.32061,9
124999,Cc1c([nH]nc1O)CO,3.1011,71.81,-0.2094,0.029,0.2384,0.135955,33.44,-455.166826,-455.15745,-455.156506,-455.201449,9
125000,Cc1c(onc1N)CO,2.8014,71.94,-0.2291,0.0008,0.2299,0.135789,33.334,-455.141371,-455.132193,-455.131249,-455.175459,9
125001,Cc1c(onc1O)CO,1.0741,67.96,-0.2471,-0.0067,0.2405,0.123564,31.919,-475.020231,-475.011364,-475.01042,-475.054181,9
125002,CC1=C(N)C(=N)C=NN1,3.7274,84.49,-0.1797,-0.0178,0.1619,0.138381,32.166,-414.207183,-414.198777,-414.197833,-414.239965,9
125003,CC1=C(N)C(=N)C=NO1,1.8777,80.45,-0.2034,-0.0472,0.1562,0.124856,31.266,-434.052182,-434.043903,-434.042959,-434.084942,9
125004,CC1=C(N)C(=N)N=NN1,5.5205,80.77,-0.194,-0.0359,0.1581,0.125858,31.491,-430.235221,-430.226883,-430.225939,-430.268009,9
125005,CC1=C(N)C(=N)N=NO1,3.5609,77.76,-0.2121,-0.0683,0.1438,0.111818,31.125,-450.08753,-450.079165,-450.07822,-450.120491,9
125006,CC1=C(N)C(=N)NN=C1,1.6607,82.69,-0.1878,-0.0232,0.1646,0.138341,32.213,-414.218883,-414.210531,-414.209587,-414.251443,9
125007,CC1=C(N)C(=N)NN=N1,2.1677,79.64,-0.204,-0.0409,0.1631,0.125575,31.659,-430.245637,-430.237305,-430.23636,-430.278258,9
125008,CC1=C(N)C(=N)ON=C1,4.1541,79.03,-0.209,-0.0446,0.1644,0.124466,31.694,-434.068177,-434.059703,-434.058759,-434.101143,9
125009,CC1=C(N)C(=N)ON=N1,4.4706,76.87,-0.2278,-0.065,0.1628,0.11101,32.01,-450.105806,-450.096967,-450.096023,-450.139248,9
125010,Cc1c(c(n[nH]1)C#C)N,3.1071,82.77,-0.1996,0.0,0.1996,0.124459,33.294,-396.922042,-396.912961,-396.912017,-396.955688,9
125011,Cc1c(c(n[nH]1)C#N)N,6.5686,76.43,-0.2184,-0.0218,0.1967,0.114327,31.037,-413.028106,-413.019427,-413.018482,-413.061623,9
125012,Cc1c(c(no1)C#C)N,3.8502,78.68,-0.2157,-0.0302,0.1855,0.111187,32.246,-416.772408,-416.763457,-416.762513,-416.806177,9
125013,Cc1c(c(no1)C#N)N,5.6117,72.71,-0.2341,-0.0542,0.1799,0.100788,30.234,-432.874829,-432.86621,-432.865266,-432.90851,9
125014,Cc1c(c(=O)cn[nH]1)N,5.5392,78.21,-0.1982,-0.0285,0.1696,0.12629,31.022,-434.106016,-434.097821,-434.096877,-434.138614,9
125015,Cc1c(c(=O)cno1)N,3.5877,74.49,-0.22,-0.0599,0.1602,0.11242,30.385,-453.948262,-453.940072,-453.939128,-453.98108,9
125016,Cc1c(c(=O)nn[nH]1)N,7.5358,74.48,-0.2132,-0.0459,0.1673,0.113469,30.463,-450.131188,-450.12298,-450.122036,-450.164066,9
125017,Cc1c(c(=O)nno1)N,5.3269,72.04,-0.2277,-0.081,0.1467,0.098866,30.668,-469.982271,-469.973851,-469.972907,-470.015431,9
125018,Cc1cn[nH]c(=O)c1N,3.3393,76.87,-0.2062,-0.0327,0.1735,0.126465,30.929,-434.125459,-434.117313,-434.116369,-434.15792,9
125019,Cc1c(c(=O)[nH]nn1)N,2.9922,73.86,-0.2219,-0.0505,0.1714,0.113601,30.432,-450.150755,-450.142615,-450.14167,-450.183291,9
125020,Cc1cnoc(=O)c1N,5.9594,73.29,-0.2258,-0.0566,0.1692,0.11234,30.671,-453.968602,-453.960307,-453.959363,-454.001433,9
125021,Cc1c(c(=O)onn1)N,6.0997,71.33,-0.2442,-0.0759,0.1683,0.098742,31.095,-470.004968,-469.996215,-469.995271,-470.038424,9
125022,Cc1c(c(n[nH]1)C=O)N,6.4908,76.89,-0.2108,-0.0391,0.1717,0.124654,31.911,-434.0964,-434.087376,-434.086431,-434.130544,9
125023,Cc1c(c(no1)C=O)N,3.1762,72.54,-0.219,-0.0677,0.1513,0.112129,30.6,-453.955363,-453.946841,-453.945897,-453.988694,9
125024,Cc1c(c(n[nH]1)CO)N,3.2022,76.16,-0.1888,0.0264,0.2151,0.148873,34.338,-435.284612,-435.275161,-435.274216,-435.319036,9
125025,Cc1c(c(no1)CO)N,2.9298,72.61,-0.206,-0.0028,0.2032,0.135841,33.15,-455.138347,-455.129183,-455.128239,-455.172527,9
125026,Cc1c(cnn1C=O)N,5.7328,77.31,-0.2124,-0.0401,0.1723,0.124732,31.347,-434.100856,-434.092079,-434.091135,-434.134585,9
125027,CC1=C(N)C=NNC1=N,3.0829,82.16,-0.1919,-0.0331,0.1588,0.137925,32.458,-414.211154,-414.202627,-414.201683,-414.244318,9
125028,Cc1c(cn[nH]c1=O)N,4.6309,76.32,-0.2172,-0.0402,0.177,0.126134,31.184,-434.120883,-434.11266,-434.111716,-434.153456,9
125029,CC1=C(N)C=NOC1=N,5.0031,78.58,-0.2112,-0.0533,0.1578,0.124305,31.77,-434.060101,-434.051627,-434.050683,-434.093236,9
125030,Cc1c(cnoc1=O)N,7.033,72.65,-0.2349,-0.0618,0.1731,0.112165,30.847,-453.964477,-453.956168,-453.955224,-453.997347,9
125031,Cc1cnn(c1N)C=O,5.9597,76.26,-0.2245,-0.0375,0.1871,0.124823,31.206,-434.103111,-434.094417,-434.093473,-434.136609,9
125032,Cc1c(n(nn1)C=O)N,6.6589,72.11,-0.2369,-0.0593,0.1776,0.112188,30.608,-450.137121,-450.128425,-450.127481,-450.170801,9
125033,Cc1c(cnnc1N)O,5.4832,75.46,-0.2205,-0.0252,0.1953,0.125332,31.383,-434.099298,-434.091101,-434.090157,-434.131747,9
125034,Cc1c(nnn1C=O)N,5.9065,72.71,-0.2255,-0.0635,0.162,0.112485,30.488,-450.138789,-450.130184,-450.12924,-450.172155,9
125035,CC1=C(N)N=NNC1=N,1.4436,78.76,-0.2064,-0.0538,0.1527,0.125631,31.573,-430.242783,-430.234382,-430.233438,-430.275907,9
125036,CC1=C(N)N=NNC1=O,3.226,72.91,-0.2297,-0.0602,0.1694,0.113722,30.395,-450.151616,-450.143475,-450.14253,-450.184196,9
125037,CC1=C(N)N=NOC1=N,4.0055,75.47,-0.2232,-0.078,0.1452,0.111568,31.354,-450.097116,-450.088576,-450.087632,-450.130769,9
125038,CC1=C(N)N=NOC1=O,6.1054,69.5,-0.2456,-0.0849,0.1607,0.099479,30.405,-470.0005,-469.99216,-469.991216,-470.033507,9
125039,Cc1c(n[nH]c1N)C#C,3.8227,81.75,-0.2093,0.0028,0.212,0.12424,33.41,-396.922487,-396.913321,-396.912376,-396.95639,9
125040,Cc1c(n[nH]c1N)C#N,7.3179,75.56,-0.2276,-0.0197,0.2079,0.114115,31.169,-413.02875,-413.019995,-413.019051,-413.062447,9
125041,Cc1c(n[nH]c1N)C=O,6.4801,75.53,-0.224,-0.0413,0.1827,0.12473,31.817,-434.097178,-434.088201,-434.087257,-434.131119,9
125042,Cc1c(n[nH]c1N)CO,3.6848,75.67,-0.2053,0.0304,0.2357,0.148555,34.598,-435.284755,-435.2752,-435.274256,-435.31911,9
125043,CC1=C(N)NN=CC1=N,4.297,82.59,-0.1932,-0.0225,0.1707,0.138046,32.385,-414.202882,-414.194289,-414.193345,-414.236043,9
125044,Cc1c(=O)cn[nH]c1N,6.2703,76.35,-0.214,-0.0293,0.1847,0.125775,31.532,-434.10325,-434.094832,-434.093888,-434.136045,9
125045,CC1=C(N)NN=NC1=N,5.984,78.85,-0.206,-0.0446,0.1614,0.1254,31.787,-430.23043,-430.221869,-430.220924,-430.263685,9
125046,Cc1c([nH]nnc1=O)N,8.1458,72.69,-0.226,-0.0512,0.1749,0.112774,31.085,-450.128068,-450.119571,-450.118627,-450.161388,9
125047,Cc1c(noc1N)C#C,4.0569,77.93,-0.2162,-0.0205,0.1957,0.111247,32.319,-416.777893,-416.769004,-416.76806,-416.811704,9
125048,Cc1c(noc1N)C#N,6.696,72.01,-0.2352,-0.0446,0.1906,0.10089,30.305,-432.880973,-432.872438,-432.871494,-432.91458,9
125049,Cc1c(noc1N)C=O,4.3063,71.21,-0.2247,-0.06,0.1646,0.111824,30.963,-453.957564,-453.948849,-453.947905,-453.991307,9
125050,Cc1c(noc1N)CO,3.3218,72.24,-0.2109,0.0092,0.2201,0.135587,33.534,-455.142685,-455.133421,-455.132477,-455.176802,9
125051,CC1=C(N)ON=CC1=N,2.6258,78.67,-0.2082,-0.0436,0.1646,0.124497,31.61,-434.054412,-434.045891,-434.044947,-434.087932,9
125052,Cc1c(=O)cnoc1N,4.6204,72.8,-0.2294,-0.0515,0.1779,0.112145,30.819,-453.953386,-453.945083,-453.944139,-453.986165,9
125053,CC1=C(N)ON=NC1=N,3.4312,77.14,-0.2098,-0.0731,0.1367,0.110432,32.453,-450.093591,-450.084543,-450.083599,-450.127843,9
125054,CC1=C(N)ON=NC1=O,4.7446,64.71,-0.2382,-0.0395,0.1987,0.094691,35.97,-470.087929,-470.075979,-470.075034,-470.130884,9
125055,Cc1c(nn[nH]1)N=CN,3.0019,80.79,-0.1981,0.006,0.2041,0.12552,31.425,-430.264494,-430.255705,-430.254761,-430.298478,9
125056,Cc1c(nn[nH]1)C(=N)N,1.5659,74.45,-0.2294,-0.0071,0.2223,0.126205,31.162,-430.271336,-430.262833,-430.261889,-430.304942,9
125057,Cc1c(nn[nH]1)C2CC2,4.3878,79.88,-0.2254,0.0049,0.2303,0.149008,30.801,-398.127996,-398.119559,-398.118614,-398.162096,9
125058,CC1=C(N=NN1)C1CN1,4.7699,76.3,-0.2248,-0.0045,0.2203,0.138043,29.692,-414.168876,-414.160641,-414.159697,-414.202707,9
125059,CC1=C(N=NN1)C1CO1,3.7704,71.37,-0.2424,-0.0029,0.2395,0.125255,28.953,-434.048127,-434.040147,-434.039203,-434.081275,9
125060,Cc1c(nn[nH]1)N2CC2,3.1576,76.38,-0.2336,0.0017,0.2353,0.137296,29.791,-414.161977,-414.153792,-414.152847,-414.195785,9
125061,Cc1c(nno1)C(=N)N,2.4141,71.12,-0.2427,-0.0413,0.2014,0.112354,30.851,-450.127953,-450.119457,-450.118513,-450.161488,9
125062,Cc1c(nno1)C(=O)N,0.8395,66.21,-0.2668,-0.0485,0.2183,0.100084,29.985,-470.033194,-470.024752,-470.023808,-470.066592,9
125063,Cc1c(nno1)C2CC2,4.0485,76.55,-0.2408,-0.0301,0.2106,0.135556,30.165,-417.9867,-417.978429,-417.977485,-418.020345,9
125064,CC1=C(N=NO1)C1CN1,3.2481,73.17,-0.2394,-0.0399,0.1995,0.124511,29.103,-434.026349,-434.018252,-434.017307,-434.059836,9
125065,CC1=C(N=NO1)C1CO1,3.1386,68.12,-0.2587,-0.0385,0.2202,0.111606,28.423,-453.905764,-453.897837,-453.896893,-453.939032,9
125066,Cc1c(nno1)N2CC2,3.0312,73.26,-0.2491,-0.0337,0.2155,0.123628,29.29,-434.019756,-434.011668,-434.010724,-434.05323,9
125067,Cc1c(cno1)NC=N,5.5299,76.51,-0.2112,-0.0062,0.205,0.124762,30.684,-434.065797,-434.057157,-434.056213,-434.100115,9
125068,Cc1c(nn[nH]1)NC=N,2.7213,74.96,-0.213,0.0051,0.2181,0.126543,30.164,-430.255405,-430.247102,-430.246157,-430.288927,9
125069,Cc1c(nno1)NC=N,4.0469,71.54,-0.2275,-0.0316,0.1959,0.112883,29.583,-450.111473,-450.103205,-450.102261,-450.145185,9
125070,Cc1cnoc1NC=N,5.7029,78.06,-0.2132,-0.0113,0.2019,0.124457,30.696,-434.061689,-434.052899,-434.051955,-434.097194,9
125071,Cc1c(onn1)NC=N,6.4793,74.77,-0.2263,-0.0308,0.1955,0.111804,30.336,-450.10685,-450.098096,-450.097152,-450.141803,9
125072,Cc1c(cn[nH]1)NC=O,6.0226,75.09,-0.2121,0.0088,0.2208,0.125699,30.482,-434.11549,-434.106862,-434.105917,-434.149959,9
125073,Cc1c(cno1)NC=O,5.5128,71.59,-0.2307,-0.0165,0.2142,0.112452,29.406,-453.967779,-453.959338,-453.958394,-454.002447,9
125074,Cc1c(nn[nH]1)NC=O,1.7565,70.52,-0.2306,-0.0066,0.224,0.114223,28.982,-450.157941,-450.149779,-450.148835,-450.191806,9
125075,Cc1c(nno1)NC=O,2.3734,67.11,-0.2463,-0.0425,0.2039,0.10057,28.394,-470.01306,-470.004972,-470.004028,-470.046888,9
125076,Cc1cn[nH]c1NC=O,4.693,75.42,-0.2169,-0.0145,0.2024,0.125949,30.062,-434.120484,-434.11202,-434.111076,-434.154922,9
125077,Cc1c([nH]nn1)NC=O,5.6267,71.48,-0.2321,-0.0272,0.2049,0.113863,29.08,-450.15814,-450.14995,-450.149006,-450.191611,9
125078,Cc1cnoc1NC=O,6.2443,72.8,-0.2318,-0.0262,0.2056,0.112219,29.469,-453.962697,-453.954166,-453.953222,-453.997901,9
125079,Cc1c(onn1)NC=O,6.3151,69.61,-0.2445,-0.0462,0.1983,0.099424,29.149,-470.006911,-469.998325,-469.997381,-470.042619,9
125080,Cc1cn[nH]c1C(=O)N,2.613,73.89,-0.2449,-0.0322,0.2127,0.126198,30.955,-434.128192,-434.119694,-434.118749,-434.161873,9
125081,Cc1cn[nH]c1C2CC2,2.8629,83.34,-0.2137,0.023,0.2367,0.160909,31.935,-382.086199,-382.077458,-382.076514,-382.12123,9
125082,CC1=C(NN=C1)C1CN1,1.7017,78.2,-0.2336,0.0144,0.248,0.150035,30.746,-398.12478,-398.116301,-398.115357,-398.159324,9
125083,CC1=C(NN=C1)C1CO1,2.7864,75.83,-0.2284,0.0121,0.2405,0.137166,29.925,-418.009215,-418.000915,-417.999971,-418.043013,9
125084,Cc1cn[nH]c1N2CC2,3.2096,79.35,-0.201,0.0343,0.2353,0.149119,31.048,-398.119428,-398.110883,-398.109938,-398.153586,9
125085,CC1=C(NN=C1)OC=N,2.2306,73.9,-0.2364,0.0003,0.2367,0.124865,30.447,-434.080833,-434.072133,-434.071189,-434.115473,9
125086,Cc1cn[nH]c1OC=O,1.4083,68.96,-0.247,-0.0191,0.2279,0.112548,29.484,-453.98296,-453.974435,-453.973491,-454.017341,9
125087,Cc1c([nH]nc1N)C#C,1.3651,83.33,-0.2043,-0.0115,0.1928,0.124412,33.481,-396.92873,-396.919656,-396.918712,-396.962241,9
125088,Cc1c([nH]nc1N)C#N,3.4283,76.94,-0.2227,-0.0347,0.188,0.114203,31.302,-413.032592,-413.02392,-413.022976,-413.065893,9
125089,Cc1c([nH]nc1N)C=O,3.1563,77.18,-0.2153,-0.0572,0.158,0.125121,31.736,-434.108954,-434.100149,-434.099205,-434.142492,9
125090,Cc1c([nH]nc1O)C#C,1.3879,78.87,-0.2212,-0.0169,0.2043,0.112067,32.245,-416.808593,-416.799777,-416.798833,-416.842109,9
125091,Cc1c([nH]nc1O)C#N,2.8151,72.57,-0.2421,-0.0407,0.2013,0.101853,30.034,-432.911676,-432.903265,-432.90232,-432.944977,9
125092,Cc1c([nH]nc1O)C=O,1.7303,72.71,-0.2327,-0.0624,0.1703,0.112651,30.541,-453.988724,-453.980098,-453.979153,-454.022922,9
125093,CC1=C([N-]N=N1)C(N)=[NH2+],10.0073,78.16,-0.2275,-0.0461,0.1814,0.12528,32.316,-430.257444,-430.248717,-430.247773,-430.2906,9
125094,Cc1c([nH]nn1)C(=O)N,4.3722,69.9,-0.2602,-0.0461,0.2141,0.113877,30.066,-450.165446,-450.157076,-450.156132,-450.199084,9
125095,Cc1c([nH]nn1)C2CC2,4.8939,79.64,-0.2286,0.0031,0.2318,0.148703,30.95,-398.125841,-398.117264,-398.116319,-398.16091,9
125096,CC1=C(NN=N1)C1CN1,3.0666,74.62,-0.2462,-0.0078,0.2384,0.137979,29.718,-414.163624,-414.155393,-414.154449,-414.197468,9
125097,CC1=C(NN=N1)C1CO1,4.2232,72.02,-0.2439,-0.007,0.2368,0.124953,28.968,-434.047689,-434.03953,-434.038586,-434.081525,9
125098,Cc1c([nH]nn1)N2CC2,5.1435,75.77,-0.2156,0.0111,0.2267,0.136985,30.039,-414.157813,-414.149456,-414.148512,-414.191945,9
125099,CC1=C([N-]N=N1)[NH+]=CN,13.2703,86.82,-0.191,-0.0572,0.1337,0.124334,32.018,-430.216258,-430.206816,-430.205872,-430.251968,9
125100,CC1=C(NN=N1)OC=N,5.8179,71.09,-0.2333,-0.022,0.2114,0.113355,28.926,-450.125382,-450.117143,-450.116199,-450.159713,9
125101,Cc1c([nH]nn1)OC=O,1.1095,65.53,-0.2613,-0.0317,0.2296,0.100303,28.516,-470.018163,-470.009823,-470.008879,-470.052394,9
125102,CC1=C(O)C(=N)C=NN1,2.874,80.11,-0.1947,-0.0298,0.1649,0.126102,30.45,-434.091382,-434.083313,-434.082369,-434.124119,9
125103,CC1=C(O)C(=N)NN=C1,1.1283,78.01,-0.2066,-0.0324,0.1741,0.126123,30.235,-434.100209,-434.092099,-434.091155,-434.134236,9
125104,CC1=C(O)C(=N)ON=C1,1.9793,74.41,-0.2303,-0.0563,0.174,0.112577,29.555,-453.947555,-453.939548,-453.938604,-453.98057,9
125105,CC1=C(O)C(=N)ON=N1,1.9205,72.51,-0.2519,-0.0822,0.1697,0.098904,29.885,-469.983531,-469.975141,-469.974197,-470.016954,9
125106,Cc1cnoc(=O)c1O,4.1163,68.61,-0.251,-0.0698,0.1812,0.100476,28.548,-473.846178,-473.838317,-473.837373,-473.87922,9
125107,Cc1c(c(n[nH]1)C=O)O,7.2322,72.53,-0.2291,-0.0405,0.1887,0.11205,30.93,-453.972339,-453.963445,-453.962501,-454.006807,9
125108,CC1=C([O-])C(C[NH3+])=NN1,1.1181,76.45,-0.1916,0.0289,0.2205,0.14966,33.227,-435.288567,-435.279562,-435.278618,-435.32236,9
125109,CC1=C([O-])C(C[NH3+])=NO1,3.2854,72.85,-0.21,-0.0003,0.2097,0.136671,31.997,-455.141695,-455.13298,-455.132036,-455.175226,9
125110,Cc1c(c(n[nH]1)CO)O,1.8512,72.24,-0.2026,0.0199,0.2224,0.136813,32.74,-455.164841,-455.155877,-455.154933,-455.198713,9
125111,Cc1c(cnnc1N)O,5.4835,75.46,-0.2205,-0.0252,0.1953,0.125331,31.383,-434.099299,-434.091101,-434.090157,-434.131748,9
125112,Cc1c(cnnc1O)O,4.1237,70.92,-0.2339,-0.0345,0.1994,0.112966,29.933,-453.983283,-453.975222,-453.974278,-454.016496,9
125113,Cc1cnn(c1O)C=O,6.0779,71.97,-0.234,-0.0363,0.1977,0.112059,30.291,-453.980875,-453.972214,-453.97127,-454.015067,9
125114,Cc1c(cnnc1O)O,4.1237,70.92,-0.2339,-0.0345,0.1994,0.112966,29.933,-453.983283,-453.975222,-453.974278,-454.016497,9
125115,Cc1c(nnn1C=O)O,4.566,68.16,-0.2416,-0.0697,0.1719,0.100249,29.201,-470.017979,-470.009775,-470.008831,-470.050893,9
125116,CC1=C(O)N=NOC1=N,2.2038,71.06,-0.2413,-0.0895,0.1518,0.099549,29.664,-469.974928,-469.966862,-469.965918,-470.007692,9
125117,CC1=C(O)N=NOC1=O,4.1294,65.32,-0.2681,-0.0984,0.1697,0.087423,28.556,-489.876831,-489.868884,-489.867939,-489.90979,9
125118,Cc1c(n[nH]c1O)C#C,3.2421,77.02,-0.2181,-0.0003,0.2178,0.111661,32.397,-416.800221,-416.791234,-416.790289,-416.83443,9
125119,Cc1c(n[nH]c1O)C#N,6.363,70.92,-0.2396,-0.0235,0.2161,0.101531,30.089,-432.905846,-432.897239,-432.896295,-432.940652,9
125120,Cc1c(n[nH]c1O)C=O,5.9317,71.04,-0.231,-0.0457,0.1853,0.112035,30.892,-453.974761,-453.965922,-453.964978,-454.009055,9
125121,Cc1c(n[nH]c1O)CO,2.7249,71.16,-0.2142,0.031,0.2452,0.136041,33.586,-455.162895,-455.153584,-455.15264,-455.197021,9
125122,CC1=C(O)NN=CC1=N,2.9742,77.46,-0.1996,-0.027,0.1726,0.125319,31.328,-434.083674,-434.07517,-434.074226,-434.117761,9
125123,CC1=C(O)NN=NC1=N,5.2948,74.66,-0.217,-0.0526,0.1643,0.112385,31.007,-450.104688,-450.09621,-450.095266,-450.137771,9
125124,CC1=C([O-])ON=C1C[NH3+],6.5035,73.3,-0.2208,-0.0135,0.2073,0.135954,32.56,-455.146697,-455.137536,-455.136592,-455.181644,9
125125,CC1=C(OC=N)C=NN1,2.9807,74.9,-0.23,0.0074,0.2374,0.125055,30.382,-434.081788,-434.073145,-434.072201,-434.116185,9
125126,CC1=C(OC=N)C=NO1,1.8899,71.38,-0.2488,-0.0232,0.2256,0.11167,29.393,-453.93208,-453.923624,-453.92268,-453.966399,9
125127,CC1=C(OC=N)N=NN1,3.6799,72.05,-0.234,-0.0134,0.2206,0.11306,29.332,-450.123913,-450.115373,-450.114428,-450.15868,9
125128,CC1=C(OC=N)N=NO1,1.9586,68.78,-0.2522,-0.0493,0.2029,0.09939,28.742,-469.978215,-469.96984,-469.968896,-470.012449,9
125129,CC1=C(OC=N)ON=C1,1.32,72.85,-0.239,-0.0204,0.2185,0.111814,29.417,-453.93569,-453.927146,-453.926202,-453.97033,9
125130,CC1=C(OC=N)ON=N1,1.6057,70.49,-0.2487,-0.0454,0.2033,0.098561,29.58,-469.978859,-469.970107,-469.969162,-470.013636,9
125131,Cc1c(cn[nH]1)OC=O,4.0702,69.56,-0.2437,-0.007,0.2367,0.112721,29.379,-453.984712,-453.976215,-453.975271,-454.019144,9
125132,Cc1c(cno1)OC=O,1.5137,66.08,-0.263,-0.0328,0.2303,0.099336,28.418,-473.834237,-473.82593,-473.824986,-473.868593,9
125133,Cc1c(nn[nH]1)OC=O,5.7428,66.61,-0.2519,-0.0198,0.2321,0.100738,28.351,-470.025232,-470.01696,-470.016016,-470.059187,9
125134,Cc1c(nno1)OC=O,3.307,63.49,-0.2697,-0.0568,0.2129,0.086992,27.822,-489.879158,-489.870974,-489.870029,-489.913043,9
125135,Cc1cnoc1OC=O,3.1469,67.05,-0.2548,-0.0336,0.2212,0.099454,28.459,-473.83593,-473.827598,-473.826654,-473.870116,9
125136,Cc1c(onn1)OC=O,1.2886,65.28,-0.2618,-0.0591,0.2027,0.086096,28.683,-489.878176,-489.869527,-489.868583,-489.913411,9
125137,Cc1cnoc1C(=N)N,1.5917,75.34,-0.2387,-0.0393,0.1995,0.124833,31.364,-434.0784,-434.069791,-434.068847,-434.112388,9
125138,Cc1cnoc1C(=O)N,0.3752,70.09,-0.2623,-0.0493,0.2131,0.11255,30.505,-453.983686,-453.975104,-453.97416,-454.017453,9
125139,Cc1cnoc1C2CC2,3.2758,80.69,-0.2295,-0.0029,0.2266,0.148016,30.737,-401.942419,-401.934007,-401.933062,-401.976494,9
125140,CC1=C(ON=C1)C1CN1,2.7019,77.15,-0.2343,-0.0157,0.2186,0.136985,29.685,-417.981048,-417.972847,-417.971903,-418.014729,9
125141,CC1=C(ON=C1)C1CO1,3.6597,73.12,-0.2493,-0.022,0.2274,0.123929,28.997,-437.858614,-437.85046,-437.849516,-437.892472,9
125142,Cc1cnoc1N2CC2,3.4898,76.81,-0.2156,0.0052,0.2208,0.136117,29.868,-417.975447,-417.967097,-417.966153,-418.009763,9
125143,Cc1cnoc1N=CN,4.2734,83.27,-0.204,-0.0229,0.1812,0.124257,31.568,-434.081056,-434.072114,-434.07117,-434.115249,9
125144,Cc1c(onc1N)C#C,3.5534,79.6,-0.2315,-0.0331,0.1984,0.111622,32.059,-416.779686,-416.771004,-416.77006,-416.812842,9
125145,Cc1c(onc1N)C#N,5.5547,73.02,-0.2531,-0.0577,0.1954,0.101239,30.043,-432.880717,-432.872391,-432.871447,-432.913686,9
125146,Cc1c(onc1N)C=O,5.9188,72.98,-0.246,-0.0722,0.1738,0.111895,30.762,-453.953734,-453.94516,-453.944216,-453.987044,9
125147,Cc1c(onc1O)C#C,2.1365,75.38,-0.2423,-0.0395,0.2028,0.099369,30.652,-436.658231,-436.649843,-436.648899,-436.691318,9
125148,Cc1c(onc1O)C#N,4.1749,68.88,-0.2765,-0.0649,0.2117,0.088989,28.593,-452.758318,-452.750296,-452.749352,-452.791208,9
125149,Cc1c(onc1O)C=O,4.3961,68.73,-0.2693,-0.0782,0.1911,0.099544,29.401,-473.832114,-473.823778,-473.822834,-473.865557,9
125150,Cc1c(onn1)C(=N)N,3.7647,71.79,-0.25,-0.058,0.192,0.112107,30.993,-450.121792,-450.113189,-450.112245,-450.155759,9
125151,Cc1c(onn1)C(=O)N,2.3022,66.59,-0.275,-0.0687,0.2063,0.099943,30.038,-470.026177,-470.017676,-470.016732,-470.059828,9
125152,Cc1c(onn1)C2CC2,4.2895,77.39,-0.2429,-0.029,0.2139,0.135464,30.292,-417.987471,-417.979125,-417.978181,-418.021303,9
125153,CC1=C(ON=N1)C1CN1,2.9147,73.95,-0.2473,-0.0413,0.2061,0.124294,29.298,-434.025313,-434.017121,-434.016177,-434.059037,9
125154,CC1=C(ON=N1)C1CO1,3.4226,68.64,-0.2593,-0.0406,0.2187,0.111506,28.501,-453.90315,-453.895167,-453.894223,-453.936532,9
125155,Cc1c(onn1)N2CC2,4.7923,73.62,-0.2282,-0.0217,0.2065,0.123481,29.513,-434.019581,-434.01125,-434.010306,-434.053758,9
125156,Cc1c(onn1)N=CN,6.4625,79.64,-0.2162,-0.0386,0.1775,0.111362,31.277,-450.125881,-450.11672,-450.115776,-450.160787,9
125157,CC1=C2C(O)CN2N=C1,1.3652,76.54,-0.2331,0.0163,0.2495,0.137221,30.027,-417.9899,-417.981654,-417.980709,-418.023541,9
125158,CC1=C2C(O)CN2N=N1,3.4095,72.63,-0.2487,-0.0006,0.2481,0.125026,29.204,-434.026681,-434.018602,-434.017658,-434.060083,9
125159,CC1=C2C3CC3N2N=C1,2.8666,79.45,-0.2255,0.003,0.2285,0.137874,28.031,-380.825592,-380.818282,-380.817338,-380.857703,9
125160,CC1=C2C3CC3N2N=N1,4.9367,75.73,-0.2394,-0.0113,0.2281,0.125499,27.345,-396.86152,-396.854247,-396.853303,-396.893856,9
125161,Cc1c2c(n[nH]1)CC=C2,2.1502,83.15,-0.2008,0.0027,0.2035,0.138567,29.096,-380.907351,-380.899733,-380.898789,-380.939871,9
125162,Cc1c2c(no1)CC=C2,3.1632,79.54,-0.2196,-0.0182,0.2014,0.12564,27.916,-400.761093,-400.753798,-400.752854,-400.792976,9
125163,Cc1cnn2c1C=CC2,2.54,83.3,-0.209,-0.0244,0.1846,0.138685,28.191,-380.907153,-380.899654,-380.89871,-380.939969,9
125164,Cc1c2n(nn1)CC=C2,4.728,79.02,-0.2239,-0.0376,0.1863,0.126615,27.284,-396.94437,-396.937061,-396.936117,-396.976755,9
125165,Cc1c2c(n[nH]1)C=CC2,2.7175,82.29,-0.2087,-0.0016,0.2071,0.138627,29.013,-380.907634,-380.899984,-380.89904,-380.940812,9
125166,Cc1c2c(no1)C=CC2,3.8429,78.35,-0.2384,-0.0263,0.2121,0.125787,27.793,-400.761304,-400.754033,-400.753089,-400.793204,9
125167,Cc1cnn2c1CC=C2,2.6886,82.28,-0.2126,-0.0125,0.2001,0.138389,28.356,-380.90604,-380.898567,-380.897623,-380.938551,9
125168,Cc1c2n(nn1)C=CC2,4.8762,77.87,-0.2346,-0.0305,0.2042,0.126333,27.409,-396.942638,-396.93535,-396.934406,-396.974863,9
125169,Cc1c2c(n[nH]1)CCC2,2.3754,82.79,-0.2204,0.0248,0.2452,0.162517,30.562,-382.112965,-382.104879,-382.103935,-382.146058,9
125170,Cc1c2c(no1)CCC2,3.4933,79.0,-0.2381,-0.0038,0.2343,0.149522,29.49,-401.967177,-401.959382,-401.958438,-401.999729,9
125171,Cc1cnn2c1CCC2,2.942,82.66,-0.2188,0.0332,0.252,0.162759,29.691,-382.114258,-382.106248,-382.105304,-382.147879,9
125172,Cc1c2n(nn1)CCC2,5.1246,78.43,-0.2338,0.0127,0.2465,0.150772,28.794,-398.151902,-398.144108,-398.143164,-398.184806,9
125173,Cc1c2n(nc1N)CC2,2.4668,81.65,-0.1907,0.0363,0.227,0.149517,31.5,-398.119726,-398.111219,-398.110275,-398.152991,9
125174,Cc1c2n(nc1O)CC2,2.3159,77.08,-0.2077,0.0281,0.2358,0.137313,30.191,-418.000346,-417.992162,-417.991218,-418.033404,9
125175,Cc1c2c(n[nH]1)NCC2,2.4645,79.53,-0.1866,0.0327,0.2193,0.151078,30.346,-398.153967,-398.145885,-398.144941,-398.186884,9
125176,Cc1c2c(no1)NCC2,3.9952,75.92,-0.2162,0.0089,0.225,0.138328,29.06,-418.010381,-418.002696,-418.001752,-418.04274,9
125177,Cc1c2c(n[nH]1)OCC2,3.8632,75.05,-0.2058,0.0259,0.2317,0.138406,29.283,-418.029753,-418.021715,-418.020771,-418.063106,9
125178,Cc1c2c(no1)OCC2,5.0065,71.56,-0.2409,-0.0008,0.2402,0.125638,27.933,-437.884034,-437.876366,-437.875422,-437.91693,9
125179,Cc1c2c(no1)CNC2,3.01,74.9,-0.2393,-0.0078,0.2315,0.138425,28.778,-417.999068,-417.991353,-417.990408,-418.031618,9
125180,Cc1c2c(n[nH]1)COC2,3.4952,75.47,-0.2275,0.0154,0.2429,0.138191,28.998,-418.024199,-418.016091,-418.015146,-418.05829,9
125181,Cc1c2c(no1)COC2,2.8026,71.85,-0.2484,-0.0153,0.2331,0.12519,27.944,-437.876521,-437.868747,-437.867803,-437.909654,9
125182,Cc1c2c([nH]cn2)n[nH]1,0.9874,74.44,-0.2062,0.0004,0.2066,0.116338,27.49,-413.023216,-413.015849,-413.014905,-413.055759,9
125183,Cc1c2c([nH]cn2)no1,2.2697,71.1,-0.2233,-0.0278,0.1954,0.103206,26.365,-432.873859,-432.866825,-432.865881,-432.905534,9
125184,Cc1c2c(n[nH]1)ocn2,2.4397,69.8,-0.2281,-0.0163,0.2119,0.103984,25.916,-432.891127,-432.884096,-432.883152,-432.923553,9
125185,Cc1c2c(no1)ocn2,2.3316,66.64,-0.2465,-0.044,0.2026,0.090777,24.845,-452.739918,-452.733206,-452.732262,-452.771449,9
125186,Cc1c2c(c[nH]1)[nH]nn2,5.0646,76.19,-0.1907,-0.0157,0.175,0.115229,28.121,-412.993375,-412.9859,-412.984955,-413.025553,9
125187,Cc1c2c([nH]nn2)n[nH]1,3.6451,70.91,-0.2268,-0.0312,0.1956,0.10412,26.394,-429.034663,-429.027506,-429.026562,-429.067252,9
125188,Cc1c2c(c[nH]1)onn2,5.8346,72.74,-0.2117,-0.0431,0.1687,0.101942,27.391,-432.854687,-432.847342,-432.846398,-432.88697,9
125189,Cc1c2c(co1)onn2,3.397,69.05,-0.2282,-0.0673,0.1608,0.089113,26.219,-452.716595,-452.709528,-452.708583,-452.748289,9
125190,Cc1c2c(n[nH]1)onn2,5.7853,67.83,-0.2514,-0.0589,0.1926,0.090421,26.103,-448.894422,-448.887241,-448.886296,-448.926758,9
125191,Cc1c2c(no1)onn2,4.413,65.33,-0.2718,-0.0888,0.1829,0.076563,25.63,-468.741042,-468.733843,-468.732899,-468.773291,9
125192,Cc1c2c(nc[nH]2)n[nH]1,5.8021,74.24,-0.2077,0.0004,0.2081,0.11625,27.517,-413.019648,-413.012231,-413.011287,-413.052338,9
125193,Cc1c2c(nc[nH]2)no1,6.6435,70.79,-0.2248,-0.0313,0.1934,0.103023,26.491,-432.869501,-432.862325,-432.861381,-432.901577,9
125194,Cc1c2c(n[nH]1)CCN2,1.969,79.61,-0.1912,0.0253,0.2165,0.151109,30.195,-398.147479,-398.139473,-398.138528,-398.180147,9
125195,Cc1c2c(no1)CCN2,3.8865,76.45,-0.2012,0.0005,0.2017,0.138167,29.04,-418.00258,-417.994876,-417.993932,-418.035019,9
125196,Cc1cnn2c1NCC2,3.4573,79.49,-0.1932,0.0405,0.2337,0.1514,29.229,-398.151119,-398.143272,-398.142328,-398.183945,9
125197,Cc1c2n(nn1)CCN2,5.5955,75.53,-0.2074,0.0174,0.2249,0.139267,28.395,-414.187688,-414.179997,-414.179053,-414.220323,9
125198,Cc1c2c(c[nH]1)nn[nH]2,5.5971,76.02,-0.1911,-0.0169,0.1743,0.115207,28.018,-412.991748,-412.984226,-412.983282,-413.024501,9
125199,Cc1c2c(nco2)n[nH]1,4.0948,69.74,-0.2317,-0.0189,0.2127,0.103989,25.877,-432.887876,-432.880832,-432.879888,-432.920579,9
125200,Cc1c2c(nco2)no1,4.2796,66.31,-0.25,-0.0483,0.2017,0.090852,24.793,-452.736206,-452.729491,-452.728547,-452.767768,9
125201,Cc1c2c(n[nH]1)CCO2,1.0226,75.99,-0.1978,0.0221,0.2199,0.138351,29.34,-418.023892,-418.015914,-418.014969,-418.056846,9
125202,Cc1c2c(no1)CCO2,2.7993,72.58,-0.2182,-0.0069,0.2114,0.125469,28.073,-437.876877,-437.869263,-437.868319,-437.909391,9
125203,Cc1cnn2c1OCC2,2.5745,75.47,-0.2075,0.0341,0.2416,0.138613,28.315,-418.025407,-418.017542,-418.016597,-418.059067,9
125204,Cc1c2n(nn1)CCO2,4.8958,71.59,-0.222,0.0096,0.2316,0.126437,27.473,-434.060436,-434.052752,-434.051807,-434.09356,9
125205,Cc1c2c(n[nH]1)OCO2,2.6644,68.36,-0.2029,0.0202,0.2231,0.114184,28.006,-453.938051,-453.930292,-453.929348,-453.970745,9
125206,Cc1c2c(no1)OCO2,3.6191,65.09,-0.2291,-0.0019,0.2272,0.101382,26.613,-473.791759,-473.784335,-473.783391,-473.824316,9
125207,Cc1c2c(c[nH]1)nno2,5.7317,72.69,-0.2112,-0.0444,0.1669,0.102079,27.279,-432.853398,-432.846149,-432.845205,-432.885205,9
125208,Cc1c2c(co1)nno2,3.1458,68.78,-0.2273,-0.0691,0.1582,0.089272,26.048,-452.714605,-452.707609,-452.706665,-452.746151,9
125209,Cc1c2c(n[nH]1)nno2,5.2762,68.29,-0.2424,-0.0646,0.1778,0.090346,26.128,-448.890344,-448.883126,-448.882182,-448.922986,9
125210,Cc1c2c(nno2)no1,3.4306,64.77,-0.2615,-0.095,0.1665,0.077006,25.165,-468.73267,-468.725732,-468.724788,-468.764493,9
125211,CC1=CC(=N)C(C)=NO1,2.8525,82.22,-0.2319,-0.0425,0.1893,0.13533,31.812,-418.007266,-417.998734,-417.99779,-418.040357,9
125212,CC1=CC(=N)C(N)=NN1,3.8167,83.95,-0.1887,-0.0145,0.1742,0.138283,32.412,-414.210745,-414.202296,-414.201352,-414.243603,9
125213,CC1=CC(=N)C(N)=NO1,1.2556,79.21,-0.2226,-0.04,0.1826,0.125013,31.247,-434.058766,-434.050568,-434.049623,-434.091405,9
125214,CC1=CC(=N)C(O)=NN1,4.8956,79.25,-0.1955,-0.0187,0.1768,0.12591,31.192,-434.091644,-434.0834,-434.082455,-434.124395,9
125215,CC1=CC(=N)NN=C1C,2.6971,86.07,-0.2025,-0.0429,0.1596,0.148735,32.584,-398.158735,-398.15021,-398.149266,-398.191585,9
125216,CC1=CC(=N)NN=C1O,2.6042,78.05,-0.1978,-0.0442,0.1535,0.12571,31.09,-434.093105,-434.085006,-434.084062,-434.125563,9
125217,CC1=CC(=N)ON=C1C,4.2086,81.82,-0.2305,-0.0637,0.1668,0.13516,31.892,-418.008161,-417.999673,-417.998729,-418.041169,9
125218,CC1=CC(=N)ON=C1N,4.8242,78.57,-0.2168,-0.058,0.1589,0.124733,31.405,-434.061176,-434.052964,-434.05202,-434.093775,9
125219,CC1=CC(=N)ON=C1O,3.2944,74.28,-0.2281,-0.0641,0.164,0.112342,30.078,-453.942702,-453.93473,-453.933786,-453.975234,9
125220,Cc1cc(n[nH]1)C(=O)N,4.5968,73.76,-0.2404,-0.0109,0.2295,0.1255,31.658,-434.137693,-434.128739,-434.127795,-434.172174,9
125221,Cc1cc(n[nH]1)C2CC2,2.3121,83.86,-0.2197,0.0296,0.2494,0.160772,32.072,-382.090973,-382.082306,-382.081362,-382.125204,9
125222,CC1=CC(=NN1)C1CN1,4.0658,80.43,-0.2172,0.0158,0.2329,0.149919,30.857,-398.132858,-398.124366,-398.123421,-398.167092,9
125223,CC1=CC(=NN1)C1CO1,3.7383,76.63,-0.2342,0.0124,0.2466,0.136873,30.152,-418.010414,-418.001978,-418.001034,-418.044949,9
125224,Cc1cc(n[nH]1)N2CC2,2.4847,80.76,-0.2044,0.0303,0.2347,0.149004,31.161,-398.126029,-398.117489,-398.116544,-398.160206,9
125225,Cc1cc(no1)C(=N)N,0.4961,75.19,-0.2396,-0.028,0.2116,0.124797,31.407,-434.084178,-434.075597,-434.074653,-434.117781,9
125226,Cc1cc(no1)C(=O)N,1.8545,69.76,-0.259,-0.0386,0.2204,0.1124,30.583,-453.988055,-453.979437,-453.978492,-454.021942,9
125227,Cc1cc(no1)C2CC2,3.0567,80.15,-0.2444,0.0005,0.2449,0.147801,30.923,-401.945607,-401.937233,-401.936289,-401.979274,9
125228,CC1=CC(=NO1)C1CN1,3.5105,76.78,-0.2394,-0.0128,0.2266,0.136864,29.744,-417.985566,-417.977362,-417.976418,-418.019219,9
125229,CC1=CC(=NO1)C1CO1,2.6663,72.73,-0.2548,-0.0121,0.2426,0.123798,29.128,-437.865167,-437.857047,-437.856103,-437.898708,9
125230,Cc1cc(no1)N2CC2,2.7795,77.29,-0.2316,0.0028,0.2344,0.136135,29.914,-417.980553,-417.972355,-417.971411,-418.013998,9
125231,Cc1cc(=O)c(n[nH]1)C,5.2798,80.55,-0.2198,-0.0292,0.1905,0.136382,31.841,-418.057155,-418.048505,-418.047561,-418.090528,9
125232,Cc1cc(=O)c(no1)C,2.6587,76.49,-0.2428,-0.0572,0.1856,0.122776,31.052,-437.902876,-437.89437,-437.893426,-437.936094,9
125233,Cc1cc(=O)c(n[nH]1)N,4.3693,78.13,-0.2011,-0.0222,0.179,0.125852,31.595,-434.117543,-434.109122,-434.108178,-434.150938,9
125234,Cc1cc(=O)c(no1)N,1.621,73.7,-0.2328,-0.0497,0.183,0.112226,30.839,-453.962643,-453.954359,-453.953414,-453.995469,9
125235,Cc1cc(=O)c(no1)O,3.5959,69.32,-0.249,-0.0579,0.191,0.100139,29.055,-473.831339,-473.823479,-473.822534,-473.86391,9
125236,Cc1cc(=O)[nH]nc1C,4.0315,79.6,-0.2295,-0.0525,0.177,0.136839,31.287,-418.066012,-418.057718,-418.056774,-418.098713,9
125237,Cc1cc(=O)[nH]nc1N,4.8186,76.45,-0.2092,-0.0486,0.1606,0.12631,30.937,-434.118348,-434.11032,-434.109376,-434.150618,9
125238,Cc1cc(=O)[nH]nc1O,3.5395,71.95,-0.2222,-0.0546,0.1677,0.113877,29.707,-454.000372,-453.992557,-453.991612,-454.032611,9
125239,Cc1cc(=O)onc1C,6.0863,75.39,-0.2598,-0.0759,0.1839,0.123023,30.867,-437.90945,-437.901143,-437.900198,-437.942298,9
125240,Cc1cc(=O)onc1N,6.6401,72.21,-0.2379,-0.0707,0.1671,0.112583,30.386,-453.96241,-453.954384,-453.953439,-453.994839,9
125241,Cc1cc(n[nH]1)CC#C,2.7936,80.8,-0.2338,0.0221,0.2559,0.135659,32.616,-380.868573,-380.859503,-380.858559,-380.903772,9
125242,Cc1cc(no1)CC#C,2.8263,77.19,-0.2529,-0.0076,0.2453,0.122667,31.478,-400.721993,-400.713235,-400.712291,-400.7564,9
125243,Cc1cc(n[nH]1)CC#N,5.2611,75.94,-0.2477,0.0079,0.2556,0.125505,30.412,-396.977561,-396.968897,-396.967953,-397.012577,9
125244,Cc1cc(no1)CC#N,3.5639,72.36,-0.2668,-0.0229,0.2439,0.112406,29.358,-416.829111,-416.820732,-416.819788,-416.863353,9
125245,Cc1cc(n[nH]1)CC=O,4.4372,77.02,-0.2369,-0.0191,0.2178,0.135683,31.341,-418.04903,-418.039972,-418.039028,-418.084935,9
125246,Cc1cc(no1)CC=O,2.7379,73.29,-0.2566,-0.0374,0.2191,0.122584,30.294,-437.901595,-437.892806,-437.891862,-437.936855,9
125247,Cc1cc(n[nH]1)CCO,2.7966,79.22,-0.2299,0.0287,0.2586,0.159564,34.015,-419.233834,-419.224118,-419.223174,-419.270092,9
125248,Cc1cc(no1)CCO,1.7898,75.68,-0.2485,-0.0005,0.2481,0.146555,32.891,-439.08848,-439.079083,-439.078139,-439.123846,9
125249,Cc1cc(nn1C=O)N,5.0473,77.98,-0.2201,-0.0333,0.1868,0.125185,31.197,-434.112487,-434.104088,-434.103144,-434.145353,9
125250,Cc1cc(n[nH]c1=O)N,4.0618,76.87,-0.2082,-0.047,0.1612,0.12612,31.101,-434.1213,-434.113118,-434.112174,-434.153829,9
125251,CC1=CC(N)=NOC1=N,4.1198,78.41,-0.2178,-0.0572,0.1605,0.124635,31.507,-434.06398,-434.055689,-434.054745,-434.096698,9
125252,Cc1cc(noc1=O)N,5.9186,72.63,-0.2368,-0.0692,0.1675,0.112393,30.56,-453.964791,-453.956635,-453.955691,-453.997409,9
125253,Cc1cc(n[nH]1)NC=N,1.2433,80.22,-0.1991,0.0192,0.2183,0.1381,31.689,-414.22239,-414.213618,-414.212674,-414.256649,9
125254,Cc1cc(no1)NC=N,1.792,76.18,-0.2254,-0.0067,0.2187,0.125172,30.391,-434.076118,-434.067687,-434.066743,-434.109805,9
125255,Cc1cc(n[nH]1)NC=O,3.2423,75.3,-0.2191,0.0067,0.2258,0.125872,30.4,-434.125107,-434.116587,-434.115643,-434.159166,9
125256,Cc1cc(no1)NC=O,0.2533,71.38,-0.2469,-0.0189,0.228,0.112826,29.193,-453.977655,-453.96944,-453.968496,-454.011192,9
125257,Cc1cc(nn1C=O)O,3.8566,72.71,-0.2424,-0.0412,0.2012,0.112995,29.689,-453.991856,-453.983806,-453.982862,-454.024509,9
125258,CC1=CC(O)=NNC1=N,1.6935,77.69,-0.1993,-0.0445,0.1547,0.125803,30.986,-434.095148,-434.087111,-434.086166,-434.127518,9
125259,Cc1cc(n[nH]c1=O)O,2.4965,72.08,-0.2222,-0.0541,0.1681,0.113867,29.686,-454.002347,-453.994509,-453.993564,-454.034646,9
125260,CC1=CC(O)=NOC1=N,2.366,73.74,-0.23,-0.0646,0.1655,0.112391,30.039,-453.944369,-453.936425,-453.935481,-453.976861,9
125261,Cc1cc(noc1=O)O,4.2014,68.12,-0.2533,-0.0771,0.1762,0.100175,29.06,-473.845012,-473.837213,-473.836268,-473.877394,9
125262,CC1=CC(OC=N)=NN1,4.9546,76.15,-0.23,0.0066,0.2366,0.124834,30.64,-434.090407,-434.081619,-434.080675,-434.125231,9
125263,CC1=CC(OC=N)=NO1,2.8187,72.67,-0.2581,-0.0195,0.2386,0.111792,29.415,-453.942554,-453.934056,-453.933112,-453.977007,9
125264,Cc1cc(n[nH]1)OC=O,6.2307,70.59,-0.248,-0.0026,0.2454,0.112588,29.573,-453.992312,-453.983783,-453.982839,-454.026668,9
125265,Cc1cc(no1)OC=O,4.781,67.28,-0.2703,-0.029,0.2413,0.099457,28.445,-473.843072,-473.834819,-473.833875,-473.876925,9
125266,CC1=Cc2c(cn[nH]2)C1,2.8677,83.67,-0.1996,-0.0115,0.1881,0.138971,28.777,-380.905164,-380.897788,-380.896843,-380.936785,9
125267,CC1=Cc2c(cno2)C1,4.3744,79.87,-0.2163,-0.0325,0.1838,0.125693,27.772,-400.756083,-400.748872,-400.747927,-400.787665,9
125268,CC1=Cc2cn[nH]c2C1,2.9157,82.54,-0.197,0.0009,0.1978,0.13902,28.74,-380.902884,-380.895511,-380.894566,-380.934502,9
125269,CC1=Cc2cnoc2C1,3.6479,78.3,-0.2134,-0.0183,0.1951,0.125628,27.839,-400.752589,-400.74537,-400.744426,-400.784145,9
125270,Cc1cc2c([nH]1)cn[nH]2,3.1142,79.54,-0.1938,0.0155,0.2093,0.127734,28.922,-396.966698,-396.959147,-396.958203,-396.99853,9
125271,Cc1cc2c([nH]1)cno2,5.3169,76.02,-0.2106,-0.0097,0.2009,0.114751,27.575,-416.81776,-416.810499,-416.809555,-416.849501,9
125272,Cc1cc2c([nH]1)nn[nH]2,4.4144,75.83,-0.2086,-0.006,0.2026,0.115669,27.79,-413.003678,-412.996397,-412.995453,-413.035285,9
125273,Cc1cc2c([nH]1)nno2,5.7236,73.09,-0.2248,-0.0374,0.1873,0.101978,27.319,-432.860105,-432.852825,-432.85188,-432.891841,9
125274,Cc1cc2cnoc2[nH]1,4.0995,74.77,-0.2076,0.004,0.2116,0.114673,27.646,-416.81729,-416.810076,-416.809132,-416.84881,9
125275,CC1=CC2=C(N1)ON=N2,4.5612,80.87,-0.1954,-0.0634,0.132,0.10071,29.707,-432.900103,-432.891911,-432.890966,-432.932978,9
125276,Cc1cc2cn[nH]c2[nH]1,4.0597,78.61,-0.1911,0.0289,0.2201,0.127236,29.301,-396.962307,-396.95453,-396.953586,-396.994325,9
125277,Cc1cc2cn[nH]c2o1,2.3722,74.36,-0.2073,0.0145,0.2218,0.115327,27.271,-416.832827,-416.825702,-416.824757,-416.864263,9
125278,Cc1cc2c([nH]1)[nH]nn2,6.2457,75.11,-0.2053,0.0043,0.2096,0.115067,28.259,-412.995566,-412.988076,-412.987132,-413.027327,9
125279,Cc1cc2c(o1)cn[nH]2,2.9565,75.37,-0.2091,-0.0013,0.2078,0.115543,27.117,-416.834894,-416.827819,-416.826874,-416.866333,9
125280,Cc1cc2c(o1)cno2,3.7961,72.0,-0.2263,-0.0269,0.1994,0.102353,25.935,-436.683733,-436.676894,-436.67595,-436.715084,9
125281,Cc1cc2c(o1)nno2,4.9498,69.35,-0.2406,-0.0547,0.1859,0.089334,25.929,-452.72521,-452.71823,-452.717286,-452.756676,9
125282,Cc1cc2cnoc2o1,3.9609,70.55,-0.2243,-0.009,0.2153,0.102296,26.024,-436.68452,-436.677672,-436.676728,-436.715806,9
125283,CC1=CC2=C(ON=N2)O1,4.405,76.74,-0.2135,-0.0771,0.1365,0.088318,28.177,-452.774127,-452.766293,-452.765349,-452.806728,9
125284,CC1=Cc2ccnn2C1,3.0709,84.19,-0.2087,-0.0211,0.1876,0.138908,28.097,-380.910459,-380.903189,-380.902245,-380.942084,9
125285,CC1=Cc2cnnn2C1,5.5737,79.53,-0.2258,-0.0351,0.1907,0.126856,27.151,-396.944687,-396.937566,-396.936622,-396.976218,9
125286,CC1=Cc2c[nH]nc2C1,1.5024,83.88,-0.1987,0.0034,0.2021,0.138753,29.01,-380.907464,-380.900083,-380.899139,-380.939012,9
125287,CC1=Cc2conc2C1,3.6022,79.72,-0.2204,-0.0185,0.2018,0.125763,27.823,-400.758419,-400.751285,-400.750341,-400.789857,9
125288,CC1=Cc2ncnn2C1,4.2696,78.38,-0.228,-0.0343,0.1937,0.127528,26.872,-396.971458,-396.964361,-396.963416,-397.003014,9
125289,CC1=Cc2c(c[nH]n2)C1,2.2719,83.58,-0.2045,0.0001,0.2046,0.138836,28.939,-380.907836,-380.90046,-380.899516,-380.9394,9
125290,CC1=Cc2c(con2)C1,4.2863,79.19,-0.2362,-0.025,0.2113,0.125889,27.723,-400.759054,-400.75193,-400.750985,-400.790511,9
125291,Cc1ccnn1C(=O)N,1.3414,73.18,-0.2447,-0.0158,0.2289,0.125677,30.745,-434.141035,-434.132647,-434.131703,-434.174314,9
125292,Cc1ccnn1C2CC2,2.4132,83.51,-0.225,0.0239,0.2489,0.160862,31.27,-382.083145,-382.074838,-382.073893,-382.116834,9
125293,Cc1ccnn1CC#C,2.4348,80.22,-0.2321,0.019,0.2511,0.135905,31.783,-380.858688,-380.849982,-380.849038,-380.892615,9
125294,Cc1ccnn1CC#N,3.4083,75.39,-0.2468,0.0003,0.2471,0.125526,29.749,-396.963849,-396.955497,-396.954553,-396.997688,9
125295,Cc1ccnn1CC=O,2.0846,75.73,-0.2412,-0.0396,0.2015,0.135588,30.77,-418.039307,-418.030508,-418.029563,-418.074445,9
125296,Cc1ccnn1CCO,1.3457,78.44,-0.2311,0.023,0.2541,0.160104,33.128,-419.228284,-419.219025,-419.218081,-419.263298,9
125297,CC1=CCc2c1cn[nH]2,2.3699,80.9,-0.2011,0.0046,0.2057,0.139063,28.741,-380.903726,-380.896388,-380.895444,-380.93529,9
125298,CC1=CCc2c1cno2,3.358,76.86,-0.2175,-0.0158,0.2017,0.125688,27.824,-400.75326,-400.746082,-400.745137,-400.784756,9
125299,CC1=CCc2c1[nH]nc2,2.6494,81.86,-0.2041,-0.0095,0.1946,0.139036,28.755,-380.905024,-380.897668,-380.896724,-380.936613,9
125300,CC1=CCc2c1onc2,3.6246,78.31,-0.2204,-0.0308,0.1896,0.125792,27.738,-400.756165,-400.748965,-400.748021,-400.787738,9
125301,CC1=CCc2n1ncc2,2.3595,81.82,-0.2129,-0.0073,0.2056,0.138675,28.251,-380.912061,-380.904814,-380.90387,-380.943609,9
125302,CC1=CCc2n1nnc2,4.8875,77.35,-0.2383,-0.0256,0.2127,0.126641,27.256,-396.945726,-396.938626,-396.937682,-396.977191,9
125303,CC1=CCc2c1n[nH]c2,1.8914,81.87,-0.208,0.002,0.2101,0.138959,28.889,-380.908218,-380.900845,-380.8999,-380.9398,9
125304,CC1=CCc2c1noc2,3.4526,77.7,-0.2386,-0.0245,0.2141,0.126003,27.682,-400.758858,-400.751725,-400.750781,-400.790328,9
125305,CC1=CCc2n1ncn2,3.3767,76.53,-0.2301,-0.0203,0.2098,0.127164,27.1,-396.972267,-396.965181,-396.964237,-397.003734,9
125306,CC1=CCc2c1c[nH]n2,1.9682,81.88,-0.2028,0.0047,0.2075,0.13886,28.954,-380.907517,-380.90017,-380.899226,-380.939027,9
125307,CC1=CCc2c1con2,3.4796,77.8,-0.2242,-0.0192,0.205,0.125855,27.79,-400.758092,-400.75097,-400.750026,-400.789509,9
125308,CC1=CCn2c1ccn2,2.8436,82.14,-0.2126,-0.0186,0.194,0.138971,28.099,-380.910721,-380.90348,-380.902536,-380.942292,9
125309,CC1=CCn2c1ncn2,3.5606,76.88,-0.2316,-0.0313,0.2003,0.127597,26.871,-396.972116,-396.96502,-396.964076,-397.003679,9
125310,CC1=CCn2c1cnn2,5.2079,77.66,-0.2296,-0.0327,0.1969,0.126939,27.137,-396.944747,-396.937653,-396.936709,-396.976228,9
125311,Cc1cn(nc1C)C=O,4.7354,80.85,-0.2522,-0.0396,0.2125,0.135354,31.634,-418.06062,-418.051732,-418.050788,-418.094469,9
125312,Cc1cn(nc1N)C=O,5.1222,78.9,-0.2222,-0.0306,0.1916,0.124972,31.25,-434.112382,-434.103862,-434.102918,-434.145535,9
125313,Cc1cn(nc1O)C=O,3.754,73.94,-0.2428,-0.0379,0.2049,0.112746,29.803,-453.991956,-453.983723,-453.982779,-454.025052,9
125314,Cc1cnn(c1)CC#C,2.0219,81.34,-0.2296,0.0218,0.2514,0.135673,31.872,-380.856627,-380.847701,-380.846757,-380.891545,9
125315,Cc1cn(nn1)CC#C,4.0657,77.46,-0.2474,-0.0003,0.2471,0.12349,30.983,-396.896103,-396.887289,-396.886345,-396.93122,9
125316,Cc1cnn(c1)CC#N,3.2426,76.63,-0.2464,0.0005,0.2469,0.125232,29.893,-396.961315,-396.952708,-396.951764,-396.996761,9
125317,Cc1cn(nn1)CC#N,3.0809,72.82,-0.2627,-0.0191,0.2436,0.11304,29.022,-412.999438,-412.990995,-412.990051,-413.034214,9
125318,Cc1cnn(c1)CC=O,2.4143,76.96,-0.237,-0.0373,0.1996,0.135288,30.945,-418.037421,-418.028393,-418.027449,-418.073401,9
125319,Cc1cn(nn1)CC=O,2.6416,73.11,-0.2552,-0.0493,0.2059,0.123102,30.052,-434.076071,-434.067192,-434.066248,-434.111921,9
125320,Cc1cnn(c1)CCO,1.0383,79.53,-0.2275,0.0245,0.2519,0.159882,33.254,-419.226528,-419.217061,-419.216117,-419.262258,9
125321,Cc1cn(nn1)CCO,2.8178,75.5,-0.245,0.0023,0.2473,0.147642,32.385,-435.26609,-435.25671,-435.255766,-435.302121,9
125322,Cc1cnn(c1)C(=O)N,1.9033,74.22,-0.2446,-0.0168,0.2278,0.125359,30.96,-434.139581,-434.130918,-434.129973,-434.173516,9
125323,Cc1cnn(c1)C2CC2,2.255,84.12,-0.2205,0.0264,0.247,0.160432,31.497,-382.078965,-382.070394,-382.06945,-382.113684,9
125324,Cc1cn(nn1)C(=O)N,0.5445,69.81,-0.2592,-0.0384,0.2209,0.113112,30.107,-450.175196,-450.16668,-450.165736,-450.209141,9
125325,Cc1cn(nn1)C2CC2,4.4229,80.06,-0.2401,0.0053,0.2454,0.148278,30.595,-398.119304,-398.11086,-398.109916,-398.153864,9
125326,Cc1cn2cnnc2[nH]1,6.6256,73.66,-0.2102,0.0098,0.22,0.115276,27.535,-413.017041,-413.009798,-413.008854,-413.048568,9
125327,Cc1cn2cnnc2o1,6.7498,69.65,-0.2382,-0.0101,0.2281,0.103036,25.716,-432.883476,-432.876699,-432.875755,-432.914665,9
125328,Cc1cn2cn[nH]c2n1,1.5133,74.05,-0.2076,0.0032,0.2108,0.1157,27.294,-413.023468,-413.016279,-413.015335,-413.055006,9
125329,Cc1cn2cnoc2n1,4.3123,70.21,-0.2318,-0.0261,0.2057,0.102819,25.869,-432.87263,-432.865796,-432.864852,-432.903927,9
125330,CC1=Cn2c(ccn2)C1,3.0826,83.69,-0.2103,-0.0103,0.2,0.138694,28.239,-380.908312,-380.901069,-380.900125,-380.939838,9
125331,CC1=Cn2c(ncn2)C1,3.8252,78.02,-0.2275,-0.0234,0.2041,0.127166,27.107,-396.968574,-396.961487,-396.960543,-397.000023,9
125332,Cc1cn2c([nH]1)ncn2,4.8002,73.81,-0.2179,0.0164,0.2344,0.116124,26.959,-413.030239,-413.023141,-413.022197,-413.061646,9
125333,Cc1cn2c(o1)ncn2,4.049,69.83,-0.2388,-0.0056,0.2332,0.103733,25.285,-432.895955,-432.889244,-432.888299,-432.927113,9
125334,Cc1cn2c(n1)[nH]cn2,2.6197,74.19,-0.2062,0.0063,0.2125,0.115766,27.161,-413.02307,-413.015947,-413.015003,-413.054574,9
125335,Cc1cn2c(n1)ocn2,1.68,69.91,-0.2254,-0.0194,0.206,0.103255,25.642,-432.887862,-432.88104,-432.880095,-432.919217,9
125336,CC1=Cn2c(cnn2)C1,5.6356,78.89,-0.2363,-0.0281,0.2082,0.12663,27.274,-396.942349,-396.935249,-396.934305,-396.973804,9
125337,Cc1cn2c([nH]1)nnn2,7.6512,69.93,-0.2366,-0.0105,0.2262,0.103305,26.321,-429.042577,-429.035579,-429.034635,-429.073931,9
125338,Cc1cn2c(o1)nnn2,6.9373,66.12,-0.2627,-0.0318,0.2309,0.090811,24.701,-448.90585,-448.899222,-448.898278,-448.936964,9
125339,Cc1cn2c(n1)[nH]nn2,1.0077,71.04,-0.2258,-0.0312,0.1945,0.103387,26.219,-429.038807,-429.031846,-429.030901,-429.070208,9
125340,Cc1cn2c(n1)onn2,2.9989,67.7,-0.246,-0.0656,0.1804,0.090061,25.316,-448.890389,-448.883609,-448.882665,-448.921671,9
125341,Cc1cnc(nn1)C=O,5.3796,73.81,-0.2463,-0.0906,0.1558,0.100128,27.76,-432.885218,-432.877207,-432.876263,-432.918894,9
125342,Cc1cnc(nn1)CO,4.1891,75.08,-0.2444,-0.0783,0.1662,0.123976,30.135,-434.081362,-434.07286,-434.071915,-434.115385,9
125343,Cc1cnc(nn1)C#C,2.569,82.69,-0.238,-0.0729,0.1651,0.099957,28.932,-395.709296,-395.701263,-395.700319,-395.74252,9
125344,Cc1cnc(nn1)C#N,6.1985,75.2,-0.2622,-0.0959,0.1663,0.089542,26.934,-411.809926,-411.80225,-411.801306,-411.842929,9
125345,Cc1cnc2n1nc[nH]2,2.696,73.19,-0.2023,0.0057,0.208,0.116104,26.888,-413.022611,-413.015536,-413.014592,-413.054042,9
125346,Cc1cnc2n1cn[nH]2,2.0442,73.12,-0.2029,0.0016,0.2045,0.116045,26.965,-413.021947,-413.014836,-413.013891,-413.053365,9
125347,Cc1cnc2n1nn[nH]2,0.2957,70.0,-0.2207,-0.0322,0.1885,0.103723,25.951,-429.037752,-429.030834,-429.02989,-429.069081,9
125348,Cc1cnc2n1nco2,2.3622,68.81,-0.2232,-0.02,0.2031,0.103588,25.385,-432.887425,-432.880647,-432.879703,-432.918726,9
125349,Cc1cnc2n1cno2,4.8556,69.05,-0.2282,-0.0278,0.2004,0.103158,25.559,-432.871,-432.864235,-432.863291,-432.902209,9
125350,Cc1cnc2n1nno2,3.3254,66.36,-0.2422,-0.0668,0.1754,0.090437,25.016,-448.889095,-448.882358,-448.881413,-448.920343,9
125351,Cc1cnnn1C(=O)N,1.2399,68.75,-0.2603,-0.0375,0.2228,0.113559,29.844,-450.17464,-450.166408,-450.165464,-450.207749,9
125352,Cc1cnnn1C2CC2,4.772,78.03,-0.244,0.0055,0.2495,0.148741,30.323,-398.12028,-398.112054,-398.11111,-398.153823,9
125353,Cc1cnnn1CC#C,4.7115,76.13,-0.2491,-0.0006,0.2485,0.123867,30.811,-396.895697,-396.887126,-396.886181,-396.929506,9
125354,Cc1cnnn1CC#N,3.9523,71.43,-0.264,-0.0188,0.2451,0.113426,28.821,-412.999332,-412.991117,-412.990173,-413.032975,9
125355,Cc1cnnn1CC=O,3.091,71.64,-0.2577,-0.0514,0.2062,0.123527,29.829,-434.075484,-434.066837,-434.065893,-434.110223,9
125356,Cc1cnnn1CCO,3.4896,74.3,-0.2475,0.0018,0.2493,0.148062,32.195,-435.265364,-435.256226,-435.255282,-435.300216,9
125357,Cc1c[nH]c2c1cn[nH]2,3.648,76.92,-0.1941,0.0285,0.2227,0.127235,29.415,-396.960279,-396.95244,-396.951496,-396.992409,9
125358,Cc1c[nH]c2c1cno2,3.687,73.09,-0.2121,0.0024,0.2145,0.11471,27.75,-416.815145,-416.807912,-416.806968,-416.846674,9
125359,Cc1c[nH]c2c1nn[nH]2,5.6909,73.56,-0.2087,0.0035,0.2122,0.115075,28.397,-412.993742,-412.986172,-412.985228,-413.025626,9
125360,CC1=CNC2=C1N=NO2,4.2638,78.05,-0.1968,-0.066,0.1308,0.100814,29.652,-432.897206,-432.888979,-432.888035,-432.930144,9
125361,Cc1c[nH]c2c1[nH]nc2,2.6945,77.9,-0.1965,0.0159,0.2125,0.127827,28.971,-396.963816,-396.956247,-396.955303,-396.995593,9
125362,Cc1c[nH]c2c1[nH]nn2,4.1197,74.18,-0.2128,-0.0068,0.2059,0.115802,27.792,-413.000549,-412.993273,-412.992329,-413.032095,9
125363,Cc1c[nH]c2c1onc2,4.7073,74.48,-0.2149,-0.0101,0.2048,0.1149,27.603,-416.815007,-416.807736,-416.806792,-416.846693,9
125364,Cc1c[nH]c2c1onn2,5.074,71.45,-0.2304,-0.0389,0.1915,0.102148,27.32,-432.856975,-432.849697,-432.848753,-432.888645,9
125365,Cc1c[nH]c2n1ncn2,4.2482,72.51,-0.2158,0.0188,0.2346,0.116206,26.97,-413.031089,-413.023964,-413.02302,-413.062543,9
125366,Cc1c[nH]c2n1cnn2,6.346,72.59,-0.2081,0.0103,0.2184,0.115375,27.46,-413.016757,-413.009521,-413.008577,-413.048272,9
125367,Cc1c[nH]c2n1nnn2,7.0451,68.9,-0.2336,-0.0098,0.2238,0.103408,26.296,-429.042918,-429.035904,-429.03496,-429.074296,9
125368,CC1=CNN=C(C)C1=N,3.2347,85.41,-0.1984,-0.0207,0.1777,0.149161,32.568,-398.155565,-398.147065,-398.146121,-398.188318,9
125369,Cc1c[nH]nc(c1=O)C,4.5583,79.98,-0.2212,-0.0301,0.1911,0.136597,31.717,-418.056302,-418.047718,-418.046774,-418.089467,9
125370,CC1=CNN=C(N)C1=N,3.3314,82.83,-0.1876,-0.0149,0.1727,0.138625,32.204,-414.209534,-414.201258,-414.200314,-414.241955,9
125371,Cc1c[nH]nc(c1=O)N,3.7742,77.54,-0.1991,-0.0232,0.1759,0.126172,31.462,-434.115984,-434.107719,-434.106775,-434.14853,9
125372,CC1=CNN=C(O)C1=N,4.3031,78.22,-0.1941,-0.019,0.1751,0.126223,31.014,-434.090582,-434.082496,-434.081552,-434.122933,9
125373,Cc1c[nH]nc1C(=O)N,4.0418,72.63,-0.2415,-0.0121,0.2294,0.125683,31.617,-434.135619,-434.126792,-434.125847,-434.169669,9
125374,Cc1c[nH]nc1C2CC2,1.9225,82.96,-0.2185,0.0275,0.246,0.161011,31.974,-382.088441,-382.079849,-382.078905,-382.122588,9
125375,CC1=CNN=C1C1CN1,3.5779,79.17,-0.2182,0.0173,0.2355,0.150105,30.833,-398.129618,-398.12123,-398.120285,-398.163383,9
125376,CC1=CNN=C1C1CO1,2.8074,74.99,-0.2339,0.0187,0.2526,0.137221,30.148,-418.008847,-418.000672,-417.999728,-418.041994,9
125377,Cc1c[nH]nc1CC#C,2.3232,79.56,-0.2329,0.0239,0.2568,0.1359,32.586,-380.865701,-380.8568,-380.855856,-380.899785,9
125378,Cc1c[nH]nc1CC#N,4.8344,74.58,-0.2466,0.0087,0.2553,0.125761,30.36,-396.974697,-396.966211,-396.965267,-397.008603,9
125379,Cc1c[nH]nc1CC=O,3.5707,75.53,-0.2355,-0.0224,0.2131,0.135968,31.281,-418.04624,-418.037334,-418.03639,-418.081168,9
125380,Cc1c[nH]nc1CCO,2.6063,77.96,-0.2311,0.0257,0.2568,0.160053,33.816,-419.231867,-419.222406,-419.221462,-419.267116,9
125381,Cc1c[nH]nc1N2CC2,1.9476,79.32,-0.2061,0.0325,0.2385,0.149156,31.135,-398.123574,-398.115124,-398.114179,-398.15724,9
125382,Cc1c[nH]nc1NC=N,3.4388,80.04,-0.1985,0.0223,0.2208,0.13757,32.008,-414.209177,-414.200281,-414.199337,-414.243817,9
125383,Cc1c[nH]nc1NC=O,3.2486,73.45,-0.2254,0.0057,0.231,0.126086,30.305,-434.118497,-434.110154,-434.10921,-434.151862,9
125384,CC1=CNN=C1OC=N,4.2885,75.03,-0.2283,0.0068,0.2351,0.124988,30.627,-434.087857,-434.079102,-434.078158,-434.122461,9
125385,Cc1c[nH]nc1OC=O,5.5532,69.6,-0.245,-0.0036,0.2414,0.112693,29.576,-453.989718,-453.981196,-453.980252,-454.024,9
125386,Cc1coc2c1cn[nH]2,1.7578,72.32,-0.2127,0.014,0.2267,0.115511,27.29,-416.82886,-416.821767,-416.820823,-416.860248,9
125387,Cc1coc2c1cno2,3.8773,68.51,-0.2305,-0.0113,0.2192,0.10247,26.05,-436.680326,-436.673505,-436.672561,-436.71157,9
125388,CC1=COC2=C1N=NO2,4.5323,73.42,-0.217,-0.0804,0.1366,0.088493,28.103,-452.769347,-452.761497,-452.760553,-452.802005,9
125389,Cc1coc2c1[nH]nc2,2.9214,73.4,-0.2147,-0.0018,0.2129,0.115774,27.076,-416.829951,-416.822907,-416.821963,-416.861323,9
125390,Cc1coc2c1onc2,3.063,70.13,-0.2321,-0.028,0.204,0.10262,25.89,-436.678887,-436.672063,-436.671119,-436.710218,9
125391,Cc1coc2c1onn2,4.4573,67.34,-0.2474,-0.0571,0.1903,0.089633,25.86,-452.719885,-452.712939,-452.711994,-452.751296,9
125392,Cc1coc2n1ncn2,3.8443,68.11,-0.2414,-0.0047,0.2367,0.103905,25.258,-432.894711,-432.888004,-432.88706,-432.925892,9
125393,Cc1coc2n1cnn2,6.8008,68.05,-0.2378,-0.0106,0.2272,0.103246,25.619,-432.881033,-432.874303,-432.873359,-432.912161,9
125394,Cc1coc2n1nnn2,6.5281,64.61,-0.2629,-0.0321,0.2308,0.091013,24.636,-448.904002,-448.897386,-448.896442,-448.935128,9
125395,CC1=CON=C(C)C1=N,0.1069,80.25,-0.2308,-0.0474,0.1834,0.135841,31.56,-418.001143,-417.992808,-417.991864,-418.033874,9
125396,Cc1conc(c1=O)C,1.8566,75.15,-0.2466,-0.0598,0.1868,0.123075,30.918,-437.899023,-437.890553,-437.889609,-437.932154,9
125397,CC1=CON=C(N)C1=N,1.1294,77.33,-0.2221,-0.0421,0.1801,0.125417,31.033,-434.05493,-434.046856,-434.045912,-434.087323,9
125398,Cc1conc(c1=O)N,0.8674,72.38,-0.2317,-0.0527,0.1789,0.112558,30.706,-453.958249,-453.950024,-453.94908,-453.990878,9
125399,Cc1conc(c1=O)O,2.6239,68.11,-0.251,-0.0609,0.19,0.100462,28.923,-473.827347,-473.819544,-473.818599,-473.859762,9
125400,Cc1conc1C(=N)N,0.7434,73.46,-0.2423,-0.0304,0.2119,0.125124,31.263,-434.078732,-434.070311,-434.069367,-434.111969,9
125401,Cc1conc1C(=O)N,0.9225,68.23,-0.2613,-0.0411,0.2202,0.112691,30.467,-453.983153,-453.974638,-453.973694,-454.016828,9
125402,Cc1conc1C2CC2,3.0353,78.83,-0.248,-0.0038,0.2443,0.148089,30.747,-401.939917,-401.931571,-401.930627,-401.974108,9
125403,CC1=CON=C1C1CN1,3.3802,75.07,-0.2422,-0.0134,0.2289,0.13708,29.663,-417.979817,-417.971686,-417.970742,-418.013289,9
125404,CC1=CON=C1C1CO1,2.732,70.8,-0.2573,-0.0138,0.2435,0.124259,28.968,-437.858728,-437.850795,-437.849851,-437.89171,9
125405,Cc1conc1CC#C,2.9774,75.46,-0.2546,-0.0083,0.2463,0.122932,31.381,-400.716488,-400.707834,-400.70689,-400.750352,9
125406,Cc1conc1CC#N,3.4277,70.56,-0.2682,-0.0241,0.2441,0.112711,29.24,-416.823475,-416.815222,-416.814278,-416.857129,9
125407,Cc1conc1CC=O,1.884,71.31,-0.2596,-0.0419,0.2177,0.12293,30.161,-437.896136,-437.887449,-437.886505,-437.93093,9
125408,Cc1conc1CCO,1.9522,73.99,-0.2534,-0.0064,0.247,0.146948,32.697,-439.083244,-439.073973,-439.073029,-439.118569,9
125409,Cc1conc1N2CC2,2.9373,75.32,-0.2352,0.0026,0.2379,0.136373,29.814,-417.975402,-417.967272,-417.966328,-418.008645,9
125410,Cc1conc1NC=N,5.5062,75.57,-0.2274,-0.0044,0.223,0.124619,30.744,-434.060429,-434.05185,-434.050906,-434.094341,9
125411,Cc1conc1NC=O,6.4499,70.56,-0.2507,-0.0193,0.2314,0.112356,29.491,-453.962177,-453.953811,-453.952867,-453.996166,9
125412,CC1=CON=C1OC=N,2.0331,71.04,-0.2613,-0.0204,0.2408,0.112028,29.332,-453.937402,-453.928922,-453.927978,-453.971883,9
125413,Cc1conc1OC=O,4.117,65.83,-0.2726,-0.0307,0.2419,0.0997,28.364,-473.837745,-473.829513,-473.828569,-473.871597,9
125414,CC1=NC(=N)C(C)=NN1,4.3479,81.25,-0.2214,-0.0305,0.1909,0.13685,31.828,-414.220516,-414.21182,-414.210876,-414.254213,9
125415,CC1=NC(=N)C(C)=NO1,1.6844,76.96,-0.2567,-0.0522,0.2045,0.123505,30.888,-434.071664,-434.063158,-434.062214,-434.105098,9
125416,CC1=NC(=N)C(N)=NN1,3.3446,78.78,-0.2021,-0.0143,0.1878,0.126373,31.61,-430.281888,-430.273407,-430.272463,-430.315333,9
125417,CC1=NC(=N)C(N)=NO1,0.6133,74.09,-0.2339,-0.0415,0.1924,0.112881,30.74,-450.131705,-450.123349,-450.122405,-450.164897,9
125418,CC1=NC(=N)NN=C1N,4.824,78.8,-0.2002,-0.0596,0.1406,0.125752,31.619,-430.258618,-430.250303,-430.249359,-430.291533,9
125419,CC1=NC(=N)ON=C1N,5.4813,74.38,-0.2309,-0.0791,0.1518,0.112393,30.685,-450.109259,-450.101041,-450.100097,-450.142594,9
125420,Cc1[nH]nc(n1)C(=N)N,4.3506,74.52,-0.2247,-0.011,0.2137,0.126309,31.098,-430.291316,-430.282678,-430.281734,-430.326437,9
125421,Cc1[nH]nc(n1)C2CC2,2.5765,79.57,-0.2312,0.0163,0.2475,0.149357,30.738,-398.158129,-398.149584,-398.14864,-398.193329,9
125422,CC1=NC(=NN1)C1CN1,4.3631,75.79,-0.2276,0.0061,0.2337,0.138409,29.625,-414.198174,-414.189851,-414.188906,-414.232819,9
125423,CC1=NC(=NN1)C1CO1,3.9168,72.05,-0.2463,0.0012,0.2475,0.125299,28.941,-434.075703,-434.067401,-434.066457,-434.110987,9
125424,Cc1[nH]nc(n1)N2CC2,2.8398,76.26,-0.2136,0.0211,0.2347,0.137636,29.805,-414.192806,-414.184443,-414.183499,-414.227457,9
125425,Cc1nc(no1)C(=N)N,4.6783,70.34,-0.2409,-0.04,0.201,0.112961,30.346,-450.143536,-450.135063,-450.134119,-450.177466,9
125426,Cc1nc(no1)C(=O)N,3.0294,65.05,-0.2631,-0.0502,0.2129,0.100571,29.582,-470.047832,-470.03927,-470.038326,-470.082145,9
125427,Cc1nc(no1)C2CC2,1.2875,75.75,-0.2586,-0.0162,0.2424,0.136283,29.728,-418.013504,-418.005166,-418.004222,-418.0482,9
125428,CC1=NC(=NO1)C1CN1,2.6154,72.08,-0.2481,-0.0259,0.2222,0.125287,28.64,-434.052263,-434.044179,-434.043234,-434.086054,9
125429,CC1=NC(=NO1)C1CO1,2.9322,68.28,-0.2714,-0.0295,0.2419,0.112089,28.004,-453.928812,-453.920709,-453.919765,-453.963304,9
125430,Cc1nc(no1)N2CC2,1.8691,72.67,-0.2396,-0.0106,0.229,0.12472,28.721,-434.048633,-434.040566,-434.039622,-434.082224,9
125431,Cc1c(=O)nc(on1)C,2.583,71.31,-0.2551,-0.0682,0.1869,0.110846,30.13,-453.964386,-453.955897,-453.954952,-453.998075,9
125432,Cc1nc(=O)c(no1)N,2.0556,68.55,-0.2488,-0.0582,0.1907,0.100228,29.981,-470.024901,-470.016537,-470.015593,-470.058502,9
125433,Cc1c(n[nH]c(=O)n1)N,5.7391,72.62,-0.2226,-0.0692,0.1533,0.11403,30.232,-450.168597,-450.160587,-450.159643,-450.201096,9
125434,Cc1c(noc(=O)n1)N,7.1083,68.12,-0.2526,-0.0914,0.1612,0.10025,29.688,-470.011873,-470.003835,-470.002891,-470.044821,9
125435,Cc1[nH]nc(n1)CC#C,3.3049,76.34,-0.2525,0.0093,0.2619,0.12417,31.377,-396.933323,-396.924401,-396.923457,-396.969099,9
125436,Cc1nc(no1)CC#C,1.7599,72.61,-0.2692,-0.0218,0.2474,0.111138,30.344,-416.787965,-416.779331,-416.778387,-416.822436,9
125437,Cc1nc(no1)CC#N,4.0762,67.76,-0.2996,-0.0375,0.2621,0.100861,28.232,-432.894383,-432.88613,-432.885186,-432.928702,9
125438,Cc1[nH]nc(n1)CC=O,5.2537,72.11,-0.2414,-0.019,0.2223,0.124046,30.21,-434.114334,-434.105404,-434.10446,-434.150801,9
125439,Cc1nc(no1)CC=O,3.7618,68.44,-0.2585,-0.036,0.2224,0.110922,29.273,-453.968145,-453.959475,-453.958531,-454.003287,9
125440,Cc1[nH]nc(n1)CCO,3.7873,74.77,-0.2449,0.012,0.2569,0.148392,32.61,-435.301537,-435.292092,-435.291148,-435.338219,9
125441,Cc1nc(no1)CCO,2.9064,71.11,-0.2675,-0.019,0.2485,0.135354,31.626,-455.156729,-455.147572,-455.146628,-455.192022,9
125442,Cc1nc(nn1C=O)N,3.5228,72.87,-0.2289,-0.0472,0.1817,0.113536,30.203,-450.179439,-450.171124,-450.17018,-450.212409,9
125443,CC1=NC(N)=NNC1=N,1.9782,78.67,-0.1956,-0.0549,0.1407,0.126011,31.661,-430.268422,-430.260148,-430.259204,-430.301038,9
125444,Cc1c(=O)[nH]nc(n1)N,2.8619,73.05,-0.2143,-0.0653,0.149,0.114073,30.406,-450.174066,-450.16599,-450.165046,-450.206581,9
125445,CC1=NC(N)=NOC1=N,2.5437,74.03,-0.226,-0.0753,0.1507,0.11256,30.817,-450.118284,-450.110041,-450.109097,-450.151155,9
125446,Cc1c(=O)onc(n1)N,4.4188,68.49,-0.2426,-0.0888,0.1538,0.100301,29.906,-470.016831,-470.008731,-470.007787,-470.049545,9
125447,Cc1[nH]nc(n1)N=CN,2.5519,79.46,-0.2061,0.0047,0.2109,0.125772,31.304,-430.291404,-430.282505,-430.281561,-430.326385,9
125448,Cc1nc(no1)N=CN,2.5854,74.91,-0.2303,-0.0164,0.2139,0.112701,30.377,-450.148323,-450.139597,-450.138653,-450.182433,9
125449,Cc1[nH]nc(n1)NC=N,2.5052,76.27,-0.2109,0.0147,0.2256,0.126313,30.474,-430.282866,-430.274174,-430.27323,-430.3178,9
125450,Cc1nc(no1)NC=N,3.5512,72.2,-0.2361,-0.0156,0.2205,0.113178,29.467,-450.138217,-450.129788,-450.128844,-450.172254,9
125451,Cc1[nH]nc(n1)NC=O,4.4872,71.18,-0.232,0.0003,0.2323,0.114043,29.218,-450.185327,-450.176857,-450.175912,-450.220316,9
125452,Cc1nc(no1)NC=O,4.7836,67.16,-0.2596,-0.0297,0.2299,0.100858,28.263,-470.039007,-470.030786,-470.029842,-470.073016,9
125453,Cc1nc(nn1C=O)O,5.0318,67.62,-0.2536,-0.0572,0.1964,0.101266,28.677,-470.054406,-470.046405,-470.045461,-470.087212,9
125454,CC1=NC(O)=NNC1=N,2.3105,73.65,-0.2114,-0.0639,0.1475,0.113777,30.065,-450.145632,-450.137705,-450.136761,-450.178066,9
125455,Cc1c(=O)[nH]nc(n1)O,1.6113,68.2,-0.2341,-0.0749,0.1592,0.101859,28.763,-470.050872,-470.043157,-470.042213,-470.083194,9
125456,CC1=NC(O)=NOC1=N,0.3729,69.38,-0.2451,-0.0855,0.1595,0.100403,29.095,-469.994593,-469.986743,-469.985799,-470.027234,9
125457,Cc1c(=O)onc(n1)O,2.2769,64.01,-0.2664,-0.0996,0.1668,0.088175,28.144,-489.892754,-489.885062,-489.884117,-489.925221,9
125458,CC1=NC(OC=N)=NN1,5.7367,71.48,-0.2445,-0.0025,0.242,0.113461,29.219,-450.155326,-450.14679,-450.145846,-450.19016,9
125459,CC1=NC(OC=N)=NO1,3.0385,67.85,-0.2716,-0.0327,0.2388,0.100261,28.195,-470.008516,-470.000162,-469.999218,-470.043142,9
125460,Cc1[nH]nc(n1)OC=O,6.6284,66.09,-0.2624,-0.0124,0.2499,0.101142,28.208,-470.056637,-470.04833,-470.047386,-470.09108,9
125461,Cc1nc(no1)OC=O,4.4358,62.6,-0.2905,-0.0425,0.248,0.087888,27.251,-489.908492,-489.900363,-489.899419,-489.942624,9
125462,Cc1[nH]c2cn[nH]c2n1,3.3928,74.77,-0.2102,0.0035,0.2137,0.11644,27.431,-413.027186,-413.019915,-413.018971,-413.05905,9
125463,Cc1[nH]c2c(n1)[nH]nn2,3.7221,70.99,-0.2253,-0.0179,0.2074,0.104248,26.35,-429.060777,-429.053741,-429.052797,-429.092444,9
125464,Cc1[nH]c2c(n1)cn[nH]2,5.1884,74.31,-0.2086,0.016,0.2247,0.115847,27.927,-413.019416,-413.011948,-413.011004,-413.051273,9
125465,Cc1[nH]c2c(n1)nn[nH]2,7.5063,70.85,-0.2227,-0.0077,0.2149,0.103522,26.956,-429.052463,-429.045237,-429.044293,-429.084138,9
125466,Cc1nc2c(o1)cn[nH]2,1.8244,70.7,-0.2266,-0.0155,0.2111,0.104039,25.879,-432.894633,-432.887726,-432.886782,-432.926121,9
125467,Cc1nc2c(o1)cno2,4.0832,67.25,-0.2445,-0.0408,0.2036,0.090753,24.783,-452.741657,-452.73494,-452.733996,-452.773139,9
125468,Cc1nc2c(o1)nno2,4.3621,64.68,-0.2567,-0.0688,0.1879,0.077386,25.047,-468.779937,-468.772933,-468.771988,-468.811698,9
125469,Cc1nc2cnoc2o1,2.9044,66.46,-0.2429,-0.0221,0.2208,0.090501,25.044,-452.73928,-452.73256,-452.731616,-452.770565,9
125470,CC1=NC2=C(ON=N2)O1,2.8863,72.14,-0.2346,-0.0892,0.1454,0.076825,26.951,-468.836539,-468.828896,-468.827952,-468.869076,9
125471,Cc1[nH]c2c(n1)c[nH]n2,1.1761,75.15,-0.2095,0.0024,0.2118,0.116241,27.614,-413.026271,-413.019063,-413.018119,-413.057809,9
125472,Cc1[nH]c2c(n1)con2,3.5667,71.14,-0.2285,-0.0274,0.2011,0.10308,26.435,-432.874404,-432.867458,-432.866514,-432.905781,9
125473,Cc1nc2conc2o1,2.8693,67.0,-0.2504,-0.0419,0.2085,0.090708,24.878,-452.74266,-452.736064,-452.73512,-452.77378,9
125474,Cc1[nH]c2c[nH]nc2n1,5.1602,75.2,-0.213,0.001,0.214,0.116057,27.762,-413.024045,-413.016746,-413.015802,-413.05575,9
125475,Cc1[nH]c2c(n1)n[nH]n2,3.6437,70.82,-0.2345,-0.0214,0.2131,0.104578,26.408,-429.064753,-429.057712,-429.056768,-429.096254,9
125476,Cc1[nH]c2conc2n1,6.6119,71.01,-0.2308,-0.0297,0.201,0.102896,26.596,-432.871496,-432.864428,-432.863484,-432.90312,9
125477,Cc1nc2c(o1)con2,4.4192,66.77,-0.2567,-0.0452,0.2115,0.090658,24.901,-452.739862,-452.733232,-452.732288,-452.771098,9
125478,Cc1nc2c(o1)non2,4.7847,63.18,-0.2906,-0.0744,0.2162,0.078294,24.162,-468.763045,-468.756536,-468.755592,-468.794176,9
125479,Cc1ncc(nn1)C=O,4.0857,74.28,-0.247,-0.0997,0.1473,0.100051,27.775,-432.885593,-432.877572,-432.876628,-432.919289,9
125480,Cc1ncc(nn1)CO,2.4238,74.62,-0.2276,-0.0643,0.1633,0.123751,30.484,-434.077936,-434.069193,-434.068249,-434.11265,9
125481,Cc1ncc(nn1)C#C,2.2494,82.84,-0.2368,-0.0777,0.1591,0.100023,28.953,-395.712983,-395.704988,-395.704044,-395.74596,9
125482,Cc1ncc(nn1)C#N,4.2435,75.54,-0.2599,-0.1012,0.1588,0.08957,26.947,-411.813525,-411.805867,-411.804923,-411.846379,9
125483,Cc1ncnn1C(=O)N,2.1422,68.23,-0.27,-0.0289,0.241,0.114206,29.588,-450.203987,-450.19578,-450.194836,-450.23705,9
125484,Cc1ncnn1C2CC2,3.2351,78.62,-0.2429,0.0115,0.2544,0.149491,30.052,-398.148527,-398.14036,-398.139416,-398.182116,9
125485,Cc1ncnn1CC#C,3.1368,75.34,-0.2535,0.0068,0.2603,0.124455,30.585,-396.923102,-396.914513,-396.913569,-396.957198,9
125486,Cc1ncnn1CC#N,3.108,70.61,-0.2698,-0.012,0.2578,0.11399,28.602,-413.026892,-413.018644,-413.0177,-413.06096,9
125487,Cc1ncnn1CC=O,1.5556,71.04,-0.2574,-0.0471,0.2102,0.124099,29.632,-434.103283,-434.094585,-434.093641,-434.138838,9
125488,Cc1ncnn1CCO,2.3001,73.76,-0.2509,0.0099,0.2609,0.148706,31.937,-435.293332,-435.284203,-435.283259,-435.328416,9
125489,Cc1ccn(n1)C(=O)N,2.275,74.25,-0.2529,-0.0153,0.2376,0.125253,31.035,-434.142924,-434.13432,-434.133376,-434.176636,9
125490,Cc1ccn(n1)C2CC2,1.9676,84.46,-0.2206,0.0273,0.2479,0.160228,31.622,-382.081972,-382.073431,-382.072486,-382.116971,9
125491,Cc1ncn(n1)C(=O)N,2.9101,69.29,-0.2694,-0.0293,0.24,0.113875,29.807,-450.204178,-450.195802,-450.194858,-450.237621,9
125492,Cc1ncn(n1)C2CC2,2.7945,78.48,-0.2472,0.0136,0.2608,0.14925,30.161,-398.148301,-398.140041,-398.139097,-398.182083,9
125493,CC1=NN(C=O)C(=N)N1,6.8921,72.95,-0.2214,-0.0237,0.1977,0.112924,30.222,-450.166446,-450.158084,-450.15714,-450.199536,9
125494,CC1=NN(C=O)C(=N)O1,4.7086,69.01,-0.2439,-0.0345,0.2094,0.100551,28.619,-470.042474,-470.034468,-470.033524,-470.075351,9
125495,Cc1[nH]c(=O)n(n1)C=O,5.6357,67.44,-0.2482,-0.0344,0.2138,0.101318,28.674,-470.07618,-470.068161,-470.067217,-470.109014,9
125496,Cc1nn(c(=O)o1)C=O,3.4989,63.59,-0.2712,-0.0469,0.2243,0.088667,27.369,-489.948295,-489.940509,-489.939565,-489.981024,9
125497,Cc1cc(n(n1)C=O)C,4.7839,80.31,-0.2529,-0.0417,0.2112,0.135622,31.536,-418.060953,-418.052192,-418.051248,-418.094482,9
125498,Cc1nc(n(n1)C=O)C,3.3233,75.11,-0.2694,-0.0558,0.2136,0.123939,30.502,-434.125443,-434.116764,-434.11582,-434.159075,9
125499,Cc1cc(n(n1)C=O)N,5.6466,76.88,-0.2265,-0.0344,0.1921,0.124715,31.363,-434.10753,-434.098917,-434.097973,-434.14081,9
125500,Cc1nc(n(n1)C=O)N,4.3138,71.93,-0.2441,-0.045,0.1992,0.113269,30.257,-450.177646,-450.169229,-450.168285,-450.21079,9
125501,Cc1nc(n(n1)C=O)O,3.9703,67.39,-0.2605,-0.0464,0.2141,0.101126,28.764,-470.057119,-470.049067,-470.048123,-470.089985,9
125502,Cc1c(cn(n1)C=O)N,5.5516,78.62,-0.2153,-0.0347,0.1806,0.124624,31.499,-434.105273,-434.096643,-434.095699,-434.138502,9
125503,Cc1c(nn(n1)C=O)C,4.2888,77.06,-0.2688,-0.0564,0.2124,0.123725,30.516,-434.105695,-434.096969,-434.096025,-434.139515,9
125504,Cc1c(nn(n1)C=O)N,5.0844,75.31,-0.2344,-0.0481,0.1862,0.113237,30.224,-450.156351,-450.147982,-450.147037,-450.18943,9
125505,Cc1c(nn(n1)C=O)O,3.3177,70.42,-0.2554,-0.056,0.1994,0.100968,28.777,-470.03422,-470.02615,-470.025206,-470.067217,9
125506,Cc1ccn(n1)CC#C,1.6962,81.82,-0.2334,0.0238,0.2572,0.13553,31.976,-380.859765,-380.850879,-380.849935,-380.894461,9
125507,Cc1ncn(n1)CC#C,2.6097,76.93,-0.252,0.0124,0.2645,0.124183,30.719,-396.923844,-396.915083,-396.914139,-396.959189,9
125508,Cc1cnn(n1)CC#C,0.4057,77.47,-0.2518,-0.0031,0.2488,0.124091,30.739,-396.902235,-396.893489,-396.892545,-396.937222,9
125509,Cc1nnn(n1)CC#C,2.3146,73.28,-0.2805,-0.0237,0.2568,0.111952,29.809,-412.943548,-412.934929,-412.933985,-412.978453,9
125510,Cc1ccn(n1)CC#N,3.541,76.78,-0.2518,0.0001,0.2519,0.125155,29.984,-396.964286,-396.955762,-396.954818,-396.999176,9
125511,Cc1ncn(n1)CC#N,3.3026,72.02,-0.2698,-0.0127,0.2571,0.113826,28.735,-413.026506,-413.018192,-413.017248,-413.060893,9
125512,Cc1cnn(n1)CC#N,3.7187,72.69,-0.2684,-0.0214,0.247,0.113695,28.73,-413.006679,-412.998294,-412.99735,-413.041472,9
125513,Cc1nnn(n1)CC#N,3.004,68.63,-0.297,-0.0424,0.2546,0.101485,27.848,-429.046174,-429.037921,-429.036977,-429.080786,9
125514,Cc1ccn(n1)CC=O,2.3128,77.04,-0.2378,-0.0365,0.2013,0.135179,31.041,-418.040545,-418.031586,-418.030641,-418.076244,9
125515,Cc1ncn(n1)CC=O,1.4384,72.29,-0.2566,-0.0442,0.2124,0.123864,29.778,-434.103876,-434.095115,-434.094171,-434.139395,9
125516,Cc1cnn(n1)CC=O,2.5554,73.08,-0.2522,-0.0395,0.2127,0.123625,29.801,-434.083752,-434.07487,-434.073926,-434.12011,9
125517,Cc1nnn(n1)CC=O,1.2303,68.98,-0.2738,-0.0505,0.2232,0.111534,28.887,-450.12447,-450.115767,-450.114823,-450.160184,9
125518,Cc1ccn(n1)CCO,0.802,79.57,-0.2303,0.0262,0.2565,0.15978,33.338,-419.22966,-419.220275,-419.219331,-419.264995,9
125519,Cc1ncn(n1)CCO,1.9482,74.91,-0.2493,0.0127,0.262,0.148486,32.074,-435.294015,-435.28482,-435.283876,-435.329182,9
125520,Cc1cnn(n1)CCO,1.5901,75.61,-0.2465,0.0031,0.2495,0.148087,32.172,-435.272907,-435.263508,-435.262564,-435.308929,9
125521,Cc1nnn(n1)CCO,2.9362,71.43,-0.2755,-0.0183,0.2572,0.135909,31.273,-451.314982,-451.305679,-451.304735,-451.351145,9
125522,Cc1cnn(n1)C(=O)N,3.6797,70.68,-0.2677,-0.036,0.2317,0.113279,30.048,-450.176165,-450.167587,-450.166643,-450.210318,9
125523,Cc1cnn(n1)C2CC2,0.215,80.92,-0.2339,0.0041,0.238,0.149013,30.23,-398.12845,-398.120127,-398.119183,-398.162706,9
125524,Cc1nnn(n1)C(=O)N,1.7986,66.05,-0.2873,-0.0575,0.2299,0.101131,29.155,-466.214465,-466.206057,-466.205113,-466.248442,9
125525,Cc1nnn(n1)C2CC2,2.509,76.41,-0.2612,-0.0175,0.2437,0.136768,29.334,-414.170022,-414.161722,-414.160778,-414.205367,9
125526,CC1=NN2C3CC3C2=C1,2.4792,80.12,-0.2286,0.0039,0.2325,0.137786,28.115,-380.828898,-380.821688,-380.820744,-380.860572,9
125527,CC1=NN2C3CC3C2=N1,2.8399,74.91,-0.245,-0.0118,0.2332,0.126248,26.989,-396.889684,-396.882658,-396.881714,-396.92119,9
125528,Cc1cc2n(n1)C=CC2,2.2926,83.6,-0.2094,-0.0105,0.1989,0.138289,28.498,-380.909256,-380.901864,-380.90092,-380.941204,9
125529,Cc1nc2n(n1)C=CC2,2.6848,78.03,-0.2266,-0.0233,0.2032,0.126778,27.375,-396.9716,-396.964401,-396.963457,-397.003333,9
125530,Cc1[nH]c2nccn2n1,3.593,74.0,-0.2072,0.0099,0.2171,0.115854,27.104,-413.026669,-413.019583,-413.018639,-413.058083,9
125531,Cc1nn2ccnc2o1,2.8776,69.9,-0.227,-0.0128,0.2142,0.103377,25.556,-432.894133,-432.88737,-432.886426,-432.925351,9
125532,Cc1nc2[nH]ccn2n1,3.7231,73.65,-0.2183,0.0174,0.2358,0.115835,27.194,-413.032112,-413.024962,-413.024018,-413.063681,9
125533,Cc1nc2n(n1)cco2,2.8015,69.44,-0.2397,-0.0071,0.2326,0.103442,25.521,-432.89513,-432.888353,-432.887409,-432.926467,9
125534,Cc1[nH]c2nncn2n1,6.1553,69.36,-0.2341,-0.0088,0.2253,0.103847,26.083,-429.057325,-429.050396,-429.049452,-429.088666,9
125535,Cc1nn2cnnc2o1,5.4623,65.51,-0.2606,-0.0312,0.2294,0.091305,24.563,-448.922897,-448.91629,-448.915346,-448.954036,9
125536,Cc1nc2[nH]ncn2n1,1.0876,69.47,-0.2428,-0.0089,0.2339,0.104448,25.747,-429.069318,-429.062423,-429.061479,-429.100727,9
125537,Cc1nc2n(n1)cno2,2.2184,65.88,-0.2724,-0.04,0.2324,0.091326,24.514,-448.916171,-448.909553,-448.908609,-448.947396,9
125538,CC1=NN2CC(O)C2=C1,0.932,77.45,-0.2344,0.0189,0.2533,0.137061,30.146,-417.992962,-417.984752,-417.983808,-418.026272,9
125539,CC1=NN2CC(O)C2=N1,1.9542,72.66,-0.2513,0.0059,0.2572,0.125507,29.079,-434.052613,-434.044598,-434.043654,-434.085602,9
125540,Cc1cc2n(n1)CC=C2,2.2488,83.79,-0.2124,-0.0234,0.1889,0.138587,28.313,-380.91049,-380.903097,-380.902153,-380.942508,9
125541,Cc1nc2n(n1)CC=C2,3.1445,78.28,-0.2285,-0.0365,0.192,0.127241,27.085,-396.9735,-396.966335,-396.965391,-397.005249,9
125542,Cc1c(nn2c1CC2)C,2.5928,85.05,-0.217,0.0413,0.2583,0.160038,31.892,-382.071304,-382.062401,-382.061456,-382.105665,9
125543,Cc1c(c2n(n1)CC2)N,2.8224,82.02,-0.1855,0.0394,0.2249,0.149203,31.673,-398.113473,-398.104706,-398.103762,-398.147581,9
125544,Cc1c(c2n(n1)CC2)O,1.2126,77.83,-0.2,0.0366,0.2366,0.136571,30.764,-417.99052,-417.981901,-417.980957,-418.024853,9
125545,Cc1cc2n(n1)CCC2,2.6337,83.61,-0.2224,0.037,0.2594,0.1627,29.8,-382.117736,-382.109855,-382.108911,-382.150368,9
125546,Cc1nc2n(n1)CCC2,3.2027,78.65,-0.2368,0.0256,0.2624,0.151327,28.649,-398.18218,-398.174475,-398.173531,-398.214666,9
125547,Cc1cc2n(n1)CCN2,3.2109,80.34,-0.1955,0.0447,0.2402,0.151277,29.392,-398.155232,-398.147496,-398.146552,-398.187545,9
125548,Cc1nc2n(n1)CCN2,3.7374,75.33,-0.2114,0.0353,0.2468,0.139954,28.205,-414.222449,-414.214906,-414.213962,-414.254592,9
125549,Cc1cc2n(n1)CCO2,2.3354,76.03,-0.2104,0.0377,0.2482,0.138519,28.437,-418.029542,-418.021862,-418.020918,-418.062025,9
125550,Cc1nc2n(n1)CCO2,3.652,71.06,-0.2286,0.0268,0.2554,0.127256,27.158,-434.095368,-434.087879,-434.086935,-434.127747,9
125551,Cc1[nH]c2ncnn2n1,5.3017,69.46,-0.2448,-0.0028,0.242,0.104588,25.573,-429.069327,-429.062505,-429.06156,-429.100596,9
125552,Cc1nn2c(o1)ncn2,3.5258,65.59,-0.2624,-0.0272,0.2352,0.09196,24.146,-448.934272,-448.927724,-448.92678,-448.965398,9
125553,Cc1nc2[nH]cnn2n1,4.325,69.56,-0.2422,-0.0055,0.2367,0.104413,25.688,-429.067846,-429.060981,-429.060037,-429.099252,9
125554,Cc1nc2n(n1)nco2,1.8519,65.5,-0.2599,-0.0329,0.227,0.091762,24.279,-448.930161,-448.923565,-448.922621,-448.961424,9
125555,Cc1[nH]c2nnnn2n1,7.8547,65.63,-0.2681,-0.0274,0.2407,0.091668,24.988,-445.079822,-445.07308,-445.072135,-445.111061,9
125556,Cc1nn2c(o1)nnn2,6.3961,61.96,-0.296,-0.0511,0.2449,0.078945,23.615,-464.94226,-464.935784,-464.93484,-464.973351,9
125557,Cc1nc2n(n1)nno2,1.5923,63.37,-0.2864,-0.0803,0.2061,0.078367,24.132,-464.932082,-464.925473,-464.924529,-464.963313,9
125558,Cc1nnc(n1C=O)C,3.3111,73.13,-0.2635,-0.0599,0.2037,0.123899,30.566,-434.118047,-434.109501,-434.108556,-434.151201,9
125559,Cc1nnc2n1cc[nH]2,5.8215,72.81,-0.2062,0.0085,0.2147,0.115329,27.504,-413.018354,-413.011142,-413.010198,-413.049831,9
125560,Cc1nnc2n1nc[nH]2,5.0,68.76,-0.2284,-0.0126,0.2157,0.103972,26.012,-429.055919,-429.048975,-429.048031,-429.087296,9
125561,Cc1nnc2n1cn[nH]2,3.9048,68.69,-0.2244,-0.0189,0.2055,0.103786,26.192,-429.053846,-429.046825,-429.04588,-429.085257,9
125562,Cc1nnc2n1nn[nH]2,2.2209,65.5,-0.2465,-0.0527,0.1937,0.091376,25.224,-445.067675,-445.060839,-445.059895,-445.099,9
125563,Cc1nnc2n1cco2,6.2435,68.39,-0.2348,-0.0138,0.221,0.103077,25.713,-432.882088,-432.875313,-432.874368,-432.913293,9
125564,Cc1nnc2n1nco2,4.4598,64.57,-0.2546,-0.0379,0.2167,0.09141,24.522,-448.918921,-448.912278,-448.911334,-448.950161,9
125565,Cc1nnc2n1cno2,5.6541,64.73,-0.2554,-0.0477,0.2077,0.090872,24.786,-448.901044,-448.894384,-448.89344,-448.93222,9
125566,Cc1nnc2n1nno2,3.5039,61.95,-0.2728,-0.0871,0.1856,0.078046,24.313,-464.917101,-464.910448,-464.909504,-464.948341,9
125567,Cc1cc([nH]n1)C(=O)N,2.7562,74.79,-0.2506,-0.0316,0.2189,0.125905,31.132,-434.130176,-434.121649,-434.120705,-434.163791,9
125568,Cc1cc([nH]n1)C2CC2,2.558,84.44,-0.2187,0.0281,0.2468,0.160866,32.073,-382.090043,-382.081437,-382.080493,-382.123953,9
125569,CC1=NNC(=C1)C1CN1,1.3276,80.59,-0.2235,0.0177,0.2412,0.149753,30.961,-398.129997,-398.12154,-398.120596,-398.164155,9
125570,CC1=NNC(=C1)C1CO1,2.446,76.83,-0.2329,0.0142,0.247,0.137077,30.034,-418.01279,-418.00455,-418.003605,-418.046231,9
125571,Cc1cc([nH]n1)N2CC2,2.8881,80.64,-0.2075,0.0357,0.2433,0.149019,31.168,-398.12437,-398.115916,-398.114972,-398.158109,9
125572,CC1=NNC(=N)C(=N)N1,3.2891,78.75,-0.2116,-0.0234,0.1881,0.126872,30.743,-430.270917,-430.262785,-430.261841,-430.303664,9
125573,CC1=NNC(=N)C(=O)N1,4.8036,74.49,-0.2196,-0.0358,0.1838,0.114199,29.896,-450.163172,-450.155147,-450.154202,-450.195947,9
125574,CC1=CC(C)=NNC1=N,1.8382,86.26,-0.2038,-0.042,0.1618,0.148686,32.583,-398.162523,-398.153904,-398.15296,-398.195569,9
125575,CC1=NNC(=N)C(C)=N1,1.2962,82.05,-0.218,-0.0587,0.1592,0.136547,31.84,-414.213887,-414.205363,-414.204419,-414.246948,9
125576,CC1=NNC(=N)C(N)=C1,1.5269,84.03,-0.189,-0.02,0.169,0.13803,32.531,-414.221969,-414.213564,-414.212619,-414.254566,9
125577,CC1=NNC(=N)C(N)=N1,0.7951,79.06,-0.2041,-0.0307,0.1734,0.126391,31.513,-430.283915,-430.275623,-430.274679,-430.316521,9
125578,CC1=NNC(=N)C(O)=C1,1.5088,78.75,-0.2078,-0.0333,0.1746,0.12624,30.243,-434.102368,-434.094538,-434.093594,-434.134555,9
125579,CC1=NNC(=N)C(O)=N1,1.7125,74.9,-0.2156,-0.048,0.1677,0.114222,29.677,-450.151288,-450.143441,-450.142497,-450.183692,9
125580,CC1=NNC(=N)C=C1N,3.747,83.51,-0.1918,-0.0322,0.1596,0.138011,32.503,-414.211922,-414.20363,-414.202686,-414.244318,9
125581,CC1=NNC(=N)N1C=O,4.0659,71.49,-0.2174,-0.0338,0.1836,0.112802,30.271,-450.15641,-450.148014,-450.14707,-450.18951,9
125582,CC1=NNC(=N)N=C1C,3.9862,81.9,-0.2179,-0.064,0.1538,0.136557,31.763,-414.207049,-414.198576,-414.197631,-414.240216,9
125583,CC1=NNC(=N)NC1=O,2.8725,73.43,-0.2381,-0.0562,0.1819,0.114257,29.944,-450.173876,-450.16583,-450.164885,-450.20661,9
125584,CC1=NNC(=N)OC1=O,2.032,70.35,-0.2483,-0.0747,0.1735,0.10114,28.947,-470.042864,-470.034915,-470.033971,-470.075808,9
125585,Cc1nc([nH]n1)C2CC2,2.6395,79.57,-0.2347,0.0209,0.2556,0.149661,30.663,-398.160047,-398.151718,-398.150774,-398.193694,9
125586,CC1=NNC(=N1)C1CN1,1.7087,76.05,-0.237,0.0068,0.2439,0.138645,29.555,-414.199732,-414.19159,-414.190646,-414.233181,9
125587,CC1=NNC(=N1)C1CO1,1.9133,71.96,-0.2496,0.0018,0.2513,0.125618,28.833,-434.078316,-434.07029,-434.069346,-434.111538,9
125588,Cc1nc([nH]n1)N2CC2,1.8581,75.65,-0.2417,0.0199,0.2616,0.137853,29.628,-414.194414,-414.186223,-414.185279,-414.228889,9
125589,CC1=NNC(=O)C(=N)N1,4.0094,73.2,-0.2271,-0.0364,0.1907,0.114955,29.472,-450.175156,-450.167278,-450.166334,-450.207636,9
125590,Cc1cc(n[nH]c1=O)C,3.2134,80.23,-0.2289,-0.0512,0.1777,0.136699,31.363,-418.069608,-418.061144,-418.0602,-418.102646,9
125591,Cc1c(=O)[nH]nc(n1)C,1.6253,76.18,-0.241,-0.0697,0.1713,0.12456,30.636,-434.118983,-434.110618,-434.109674,-434.152004,9
125592,Cc1cc(c(=O)[nH]n1)N,3.1969,78.11,-0.2074,-0.0297,0.1777,0.126147,31.25,-434.128124,-434.119921,-434.118977,-434.160611,9
125593,Cc1nc(c(=O)[nH]n1)N,1.6173,73.25,-0.2232,-0.0418,0.1813,0.114444,30.309,-450.188098,-450.179994,-450.17905,-450.220584,9
125594,Cc1c(cc(=O)[nH]n1)N,5.2197,77.17,-0.219,-0.0394,0.1797,0.126095,31.26,-434.12106,-434.112996,-434.112052,-434.153288,9
125595,Cc1n[nH]c(=O)n1C=O,4.7207,65.84,-0.243,-0.0449,0.198,0.101076,28.934,-470.066708,-470.058589,-470.057644,-470.099573,9
125596,Cc1c(n[nH]c(=O)n1)C,4.836,75.49,-0.2475,-0.0738,0.1737,0.12476,30.435,-434.116745,-434.10853,-434.107586,-434.149597,9
125597,Cc1c(nc(=O)[nH]n1)N,5.9461,72.79,-0.2383,-0.0537,0.1846,0.114093,30.503,-450.182819,-450.174666,-450.173722,-450.215385,9
125598,CC1=NNC(=O)NC1=N,0.6081,72.88,-0.2466,-0.0503,0.1963,0.114642,29.588,-450.180281,-450.172393,-450.171449,-450.212795,9
125599,Cc1c(=O)[nH]c(=O)[nH]n1,1.7542,67.51,-0.2628,-0.0644,0.1984,0.102478,28.508,-470.082905,-470.075161,-470.074217,-470.115369,9
125600,CC1=NNC(=O)OC1=N,2.0821,69.28,-0.2603,-0.0671,0.1932,0.101556,28.62,-470.049743,-470.041931,-470.040987,-470.082431,9
125601,Cc1c(n[nH]c1C#C)C,1.3764,86.64,-0.224,-0.0135,0.2106,0.135168,33.63,-380.88022,-380.870963,-380.870019,-380.914165,9
125602,Cc1c(c([nH]n1)C#C)N,1.9179,84.35,-0.1959,-0.008,0.1879,0.124221,33.656,-396.925658,-396.916531,-396.915587,-396.959203,9
125603,Cc1c(n[nH]c1C#N)C,2.6893,80.08,-0.2566,-0.037,0.2196,0.124983,31.413,-396.983866,-396.975002,-396.974058,-397.017644,9
125604,Cc1c(c([nH]n1)C#N)N,3.1354,77.79,-0.2188,-0.0297,0.1891,0.114066,31.443,-413.03024,-413.021535,-413.020591,-413.063576,9
125605,Cc1c(c(n[nH]1)C)C#C,2.2648,84.74,-0.217,0.0067,0.2237,0.135004,33.764,-380.883994,-380.874571,-380.873627,-380.918665,9
125606,Cc1c(c(n[nH]1)C)C#N,4.5326,78.58,-0.2523,-0.0144,0.2378,0.125086,31.326,-396.991203,-396.98225,-396.981305,-397.025599,9
125607,Cc1c(c(n[nH]1)C)CO,1.4037,79.03,-0.2267,0.0232,0.2498,0.159545,34.69,-419.239647,-419.230001,-419.229056,-419.274263,9
125608,Cc1c(n[nH]c1C=O)C,2.701,80.16,-0.2506,-0.059,0.1916,0.135737,31.954,-418.060461,-418.051353,-418.050409,-418.09485,9
125609,Cc1c(c([nH]n1)C=O)N,3.7193,78.47,-0.2148,-0.0508,0.164,0.124967,31.928,-434.107043,-434.098233,-434.097289,-434.14045,9
125610,Cc1cc([nH]n1)CC#C,2.2278,81.05,-0.2314,0.0306,0.262,0.13574,32.444,-380.86889,-380.859892,-380.858948,-380.904458,9
125611,Cc1nc([nH]n1)CC#C,2.2873,76.26,-0.2494,0.0171,0.2665,0.124389,31.189,-396.935942,-396.927232,-396.926288,-396.970236,9
125612,Cc1cc([nH]n1)CC#N,3.5192,76.06,-0.2477,0.0125,0.2602,0.125406,30.403,-396.974967,-396.966331,-396.965386,-397.010152,9
125613,Cc1nc([nH]n1)CC#N,1.6675,71.35,-0.2644,-0.0004,0.264,0.113967,29.175,-413.041267,-413.032875,-413.031931,-413.075652,9
125614,Cc1cc([nH]n1)CC=O,2.2735,77.53,-0.2394,-0.0347,0.2047,0.135719,31.336,-418.047357,-418.03836,-418.037416,-418.083014,9
125615,Cc1nc([nH]n1)CC=O,1.5198,72.47,-0.2509,-0.0376,0.2133,0.124289,30.142,-434.113259,-434.104498,-434.103553,-434.148643,9
125616,Cc1cc([nH]n1)CCO,2.1536,79.31,-0.2303,0.0292,0.2595,0.159754,33.887,-419.234225,-419.224639,-419.223695,-419.269941,9
125617,Cc1nc([nH]n1)CCO,1.6083,74.83,-0.2469,0.0157,0.2626,0.14856,32.578,-435.301544,-435.29225,-435.291306,-435.337063,9
125618,CC1=NNC(C[NH3+])=C1[O-],1.2136,82.77,-0.2206,-0.0857,0.1349,0.143688,38.581,-435.27054,-435.259311,-435.258367,-435.307491,9
125619,Cc1c(n[nH]c1CO)C,3.4587,79.53,-0.2195,0.0308,0.2503,0.159017,34.841,-419.237592,-419.227738,-419.226794,-419.272738,9
125620,Cc1c(c([nH]n1)CO)N,3.4404,76.8,-0.1883,0.0306,0.2188,0.148083,34.698,-435.280452,-435.270729,-435.269784,-435.315257,9
125621,Cc1c(c([nH]n1)CO)O,2.1111,72.58,-0.2021,0.0284,0.2304,0.135499,33.818,-455.158273,-455.148661,-455.147717,-455.193129,9
125622,Cc1c(c([nH]n1)N)C#C,2.9956,81.45,-0.2009,0.0206,0.2215,0.124309,33.648,-396.931322,-396.92222,-396.921276,-396.964862,9
125623,Cc1c(c([nH]n1)N)C#N,4.8276,75.34,-0.2268,0.0018,0.2286,0.11428,31.334,-413.039256,-413.03061,-413.029666,-413.072554,9
125624,Cc1c(c([nH]n1)N)C=O,2.672,75.54,-0.2166,-0.0264,0.1901,0.12538,31.641,-434.118995,-434.11047,-434.109526,-434.151858,9
125625,Cc1c(c([nH]n1)N)CO,2.2537,75.61,-0.1979,0.0404,0.2383,0.148951,34.297,-435.288063,-435.278794,-435.27785,-435.321871,9
125626,CC1=NNC(N)=CC1=N,5.2875,83.12,-0.1952,-0.0139,0.1813,0.137916,32.624,-414.207969,-414.199489,-414.198544,-414.240654,9
125627,Cc1c(=O)cc([nH]n1)N,5.9187,77.21,-0.2155,-0.0239,0.1916,0.125559,31.749,-434.107592,-434.099193,-434.098249,-434.140315,9
125628,CC1=N[N-]C(N)=[NH+]C1=N,5.1973,78.93,-0.2198,-0.0372,0.1826,0.125794,31.459,-430.26715,-430.258912,-430.257968,-430.299683,9
125629,CC1=N[N-]C(=N1)[NH+]=CN,11.1783,88.47,-0.1831,-0.0566,0.1265,0.125256,31.637,-430.248132,-430.239018,-430.238074,-430.282604,9
125630,Cc1nc([nH]n1)NC=N,4.0302,75.73,-0.2225,-0.0076,0.2149,0.127076,29.935,-430.295585,-430.287376,-430.286432,-430.328651,9
125631,Cc1cc([nH]n1)NC=O,3.8363,75.63,-0.2191,-0.0074,0.2117,0.12524,30.948,-434.116594,-434.107914,-434.106969,-434.15062,9
125632,Cc1c(c([nH]n1)O)C#C,1.8574,76.82,-0.2131,0.0167,0.2298,0.112037,32.284,-416.809471,-416.800736,-416.799791,-416.84273,9
125633,Cc1c(c([nH]n1)O)CO,1.7209,70.92,-0.2098,0.0422,0.252,0.13696,32.456,-455.169159,-455.16039,-455.159445,-455.202582,9
125634,CC1=NNC(O)=CC1=N,4.5119,78.48,-0.2039,-0.0217,0.1822,0.124963,31.752,-434.082164,-434.073771,-434.072826,-434.114855,9
125635,CC1=NNC(O)=NC1=N,3.1881,72.79,-0.2272,-0.0338,0.1933,0.114375,29.826,-450.160261,-450.152353,-450.151409,-450.192735,9
125636,CC1=NNC(OC=N)=C1,2.2338,75.67,-0.2331,-0.0027,0.2303,0.124735,30.625,-434.085282,-434.076655,-434.075711,-434.11942,9
125637,Cc1cc([nH]n1)OC=O,1.6363,70.35,-0.2472,-0.021,0.2262,0.112426,29.624,-453.986817,-453.978381,-453.977437,-454.020742,9
125638,Cc1c2c([nH]n1)CC=C2,2.213,81.54,-0.2007,0.0,0.2008,0.138745,29.004,-380.904065,-380.896596,-380.895652,-380.935898,9
125639,Cc1c2cc[nH]c2[nH]n1,3.4572,77.16,-0.1938,0.03,0.2239,0.127017,29.566,-396.963173,-396.955297,-396.954353,-396.995382,9
125640,Cc1c2ccoc2[nH]n1,1.4118,72.71,-0.2126,0.0133,0.2259,0.115114,27.54,-416.831141,-416.823943,-416.822998,-416.862685,9
125641,Cc1c2cn[nH]c2[nH]n1,2.0277,72.68,-0.2227,0.0066,0.2293,0.115913,28.023,-413.00159,-412.994063,-412.993119,-413.033465,9
125642,Cc1c2c([nH]n1)C=CC2,2.1148,82.07,-0.2049,-0.0132,0.1917,0.138716,28.992,-380.905741,-380.898284,-380.89734,-380.937547,9
125643,Cc1c2c([nH]n1)CCC2,2.3342,82.3,-0.217,0.0329,0.25,0.162751,30.471,-382.111442,-382.103455,-382.102511,-382.143996,9
125644,Cc1c2c([nH]n1)NCC2,2.9923,78.99,-0.1869,0.0468,0.2337,0.151302,30.155,-398.148349,-398.140415,-398.13947,-398.180768,9
125645,Cc1c2c([nH]n1)OCC2,2.3564,74.49,-0.1996,0.0454,0.245,0.138522,29.24,-418.025034,-418.01711,-418.016166,-418.057922,9
125646,Cc1c2c([nH]n1)COC2,1.0727,75.06,-0.2263,0.023,0.2494,0.138429,28.96,-418.021441,-418.013531,-418.012587,-418.054275,9
125647,Cc1c2c([nH]cn2)[nH]n1,4.6309,73.12,-0.2132,0.0158,0.229,0.115764,28.067,-413.017915,-413.010369,-413.009424,-413.049893,9
125648,Cc1c2c([nH]n1)[nH]nn2,4.0952,69.49,-0.2447,-0.0184,0.2264,0.103589,27.091,-429.033123,-429.025828,-429.024884,-429.064817,9
125649,Cc1c2c(cc[nH]2)[nH]n1,2.4645,78.02,-0.198,0.017,0.215,0.127651,29.109,-396.966925,-396.959354,-396.95841,-396.998692,9
125650,Cc1c2c([nH]n1)nc[nH]2,3.0551,73.42,-0.2165,0.003,0.2195,0.11654,27.466,-413.024792,-413.01759,-413.016646,-413.056306,9
125651,Cc1c2c([nH]n1)CCN2,2.8651,79.03,-0.19,0.0303,0.2203,0.15127,30.038,-398.144416,-398.136477,-398.135533,-398.176954,9
125652,Cc1c2c(cn[nH]2)[nH]n1,0.4244,73.5,-0.218,-0.008,0.21,0.116357,27.678,-413.002543,-412.995223,-412.994279,-413.034168,9
125653,Cc1c2c(cco2)[nH]n1,2.1408,73.77,-0.2154,-0.002,0.2134,0.115432,27.304,-416.832686,-416.825536,-416.824592,-416.864265,9
125654,Cc1c2c([nH]n1)nco2,0.7203,69.3,-0.2337,-0.0189,0.2148,0.10408,25.95,-432.89004,-432.883131,-432.882186,-432.921461,9
125655,Cc1c2c([nH]n1)CCO2,3.1141,75.44,-0.1961,0.0255,0.2216,0.138509,29.219,-418.019902,-418.012018,-418.011074,-418.052547,9
125656,Cc1c2c([nH]n1)OCO2,1.9116,67.63,-0.1942,0.032,0.2262,0.114236,27.992,-453.928674,-453.921051,-453.920107,-453.960916,9
125657,Cc1c2c(cno2)[nH]n1,2.6557,69.95,-0.2456,-0.034,0.2115,0.103382,26.315,-432.851509,-432.844492,-432.843547,-432.883037,9
125658,Cc1c2c([nH]n1)nno2,2.557,66.85,-0.2581,-0.0633,0.1948,0.09061,26.009,-448.890554,-448.883542,-448.882598,-448.922056,9
125659,Cc1n[nH]c2n1ccn2,2.4239,72.82,-0.2059,0.0065,0.2124,0.115811,27.24,-413.026554,-413.01938,-413.018435,-413.058012,9
125660,Cc1n[nH]c2n1ncn2,1.9275,68.39,-0.2386,-0.0059,0.2327,0.104641,25.679,-429.070981,-429.064078,-429.063134,-429.10233,9
125661,Cc1n[nH]c2n1cnn2,4.6024,68.44,-0.2266,-0.0152,0.2114,0.103677,26.295,-429.055421,-429.048358,-429.047414,-429.08688,9
125662,Cc1n[nH]c2n1nnn2,4.7655,64.78,-0.257,-0.0353,0.2218,0.091629,25.158,-445.079639,-445.0728,-445.071855,-445.110954,9
125663,CC1=NNC=C(N)C1=N,4.8047,83.43,-0.1848,-0.0142,0.1706,0.138221,32.414,-414.202342,-414.193986,-414.193042,-414.234836,9
125664,Cc1c(=O)c(c[nH]n1)N,4.6648,78.59,-0.1964,-0.0274,0.169,0.126048,31.353,-434.108039,-434.099839,-434.098895,-434.140505,9
125665,CC1=NNC=C(O)C1=N,5.3425,78.83,-0.1914,-0.0169,0.1745,0.125493,31.585,-434.078818,-434.070547,-434.069603,-434.111305,9
125666,Cc1c(c[nH]n1)C(=O)N,4.8026,72.76,-0.2464,-0.0125,0.2339,0.126001,31.259,-434.132711,-434.124214,-434.12327,-434.166207,9
125667,Cc1c(c[nH]n1)C2CC2,1.9017,82.49,-0.2152,0.028,0.2432,0.160806,32.059,-382.087056,-382.078424,-382.07748,-382.122001,9
125668,CC1=NNC=C1C1CN1,1.4791,77.79,-0.2328,0.0219,0.2547,0.149792,30.946,-398.126463,-398.118006,-398.117062,-398.160587,9
125669,CC1=NNC=C1C1CO1,1.1055,75.14,-0.231,0.0218,0.2528,0.136999,30.149,-418.010177,-418.001903,-418.000959,-418.04378,9
125670,Cc1c(c[nH]n1)CC#C,2.0684,79.52,-0.236,0.0249,0.2609,0.135825,32.606,-380.865546,-380.856625,-380.855681,-380.899793,9
125671,Cc1c(c[nH]n1)CC#N,4.64,74.62,-0.2529,0.0102,0.2631,0.125639,30.414,-396.974165,-396.965641,-396.964697,-397.00835,9
125672,Cc1c(c[nH]n1)CC=O,3.8908,75.61,-0.2353,-0.0236,0.2117,0.135906,31.305,-418.045877,-418.037008,-418.036064,-418.080691,9
125673,Cc1c(c[nH]n1)CCO,2.123,77.89,-0.2307,0.0289,0.2596,0.159842,33.884,-419.231527,-419.222029,-419.221085,-419.266775,9
125674,Cc1c(c[nH]n1)N2CC2,2.506,79.06,-0.2002,0.0312,0.2315,0.14906,31.194,-398.119628,-398.111242,-398.110297,-398.152981,9
125675,Cc1c(c[nH]n1)NC=N,1.967,79.18,-0.1961,0.0232,0.2192,0.138058,31.805,-414.21702,-414.208353,-414.207409,-414.250617,9
125676,Cc1c(c[nH]n1)NC=O,1.7745,74.28,-0.2144,0.0073,0.2217,0.125857,30.465,-434.119352,-434.110942,-434.109998,-434.152844,9
125677,CC1=NNC=C1OC=N,3.7233,74.51,-0.2334,0.0127,0.2461,0.124788,30.601,-434.081554,-434.072877,-434.071933,-434.116032,9
125678,Cc1c(c[nH]n1)OC=O,3.6893,69.17,-0.2498,-0.0043,0.2455,0.112504,29.565,-453.98464,-453.976139,-453.975195,-454.019078,9
125679,CC1=NNN=C(C)C1=N,1.9533,81.86,-0.2148,-0.0356,0.1792,0.137,31.714,-414.189033,-414.180623,-414.179679,-414.221857,9
125680,CC1=NNN=C(N)C1=N,2.7463,79.68,-0.2004,-0.0336,0.1668,0.126483,31.356,-430.243031,-430.234865,-430.23392,-430.275462,9
125681,Cc1c(n[nH]n1)C(=N)N,2.672,73.71,-0.2351,-0.0198,0.2153,0.126589,31.18,-430.27391,-430.265453,-430.264509,-430.307213,9
125682,Cc1c(n[nH]n1)C(=O)N,3.1469,68.48,-0.2548,-0.0299,0.2249,0.114058,30.435,-450.179069,-450.170421,-450.169476,-450.213032,9
125683,Cc1c(n[nH]n1)C2CC2,0.6368,78.78,-0.2328,0.0034,0.2363,0.149534,30.72,-398.133918,-398.125515,-398.124571,-398.167944,9
125684,CC1=NNN=C1C1CN1,1.4406,75.1,-0.2311,-0.0069,0.2242,0.138599,29.597,-414.173924,-414.165742,-414.164798,-414.20755,9
125685,CC1=NNN=C1C1CO1,1.4542,70.86,-0.25,-0.0051,0.2449,0.1256,28.939,-434.053469,-434.045426,-434.044482,-434.086767,9
125686,Cc1c(n[nH]n1)CC#C,0.4071,75.31,-0.2529,-0.0005,0.2524,0.124389,31.329,-396.910168,-396.901458,-396.900513,-396.944238,9
125687,Cc1c(n[nH]n1)CC=O,2.0309,71.38,-0.2488,-0.0342,0.2146,0.12441,30.066,-434.090081,-434.08136,-434.080416,-434.125024,9
125688,Cc1c(n[nH]n1)CCO,0.9947,73.85,-0.2472,0.0008,0.248,0.148596,32.564,-435.276893,-435.267641,-435.266697,-435.312032,9
125689,Cc1c(n[nH]n1)N2CC2,1.2991,75.26,-0.2192,0.0069,0.2262,0.137621,29.914,-414.167697,-414.159421,-414.158476,-414.201479,9
125690,Cc1c(n[nH]n1)N=CN,3.1702,79.28,-0.2055,-0.0072,0.1983,0.125702,31.491,-430.268978,-430.260025,-430.259081,-430.303612,9
125691,Cc1c(n[nH]n1)NC=N,3.0117,75.81,-0.2122,0.0031,0.2153,0.126007,30.795,-430.253777,-430.245048,-430.244103,-430.288501,9
125692,Cc1c(n[nH]n1)NC=O,2.9693,69.38,-0.2388,-0.0124,0.2264,0.114466,29.134,-450.161739,-450.153578,-450.152634,-450.19503,9
125693,CC1=NNN=C1OC=N,2.4917,71.02,-0.2424,-0.0145,0.2279,0.113305,29.459,-450.129683,-450.121094,-450.12015,-450.164342,9
125694,Cc1c(n[nH]n1)OC=O,3.209,65.67,-0.2604,-0.0225,0.2379,0.101033,28.403,-470.030857,-470.022528,-470.021584,-470.064999,9
125695,Cc1cc(on1)C(=N)N,1.2281,76.14,-0.2399,-0.0383,0.2016,0.124681,31.516,-434.081501,-434.07294,-434.071996,-434.114983,9
125696,Cc1cc(on1)C(=O)N,0.8648,70.7,-0.2648,-0.0484,0.2164,0.112317,30.668,-453.985994,-453.977392,-453.976448,-454.019692,9
125697,Cc1cc(on1)C2CC2,2.9062,81.5,-0.2343,0.0003,0.2346,0.147979,30.843,-401.947126,-401.938824,-401.93788,-401.980587,9
125698,CC1=NOC(=C1)C1CN1,2.4859,77.92,-0.2377,-0.0128,0.225,0.136903,29.79,-417.9857,-417.97757,-417.976626,-418.018989,9
125699,CC1=NOC(=C1)C1CO1,3.41,73.85,-0.2542,-0.0198,0.2344,0.123865,29.086,-437.863047,-437.854973,-437.854029,-437.896467,9
125700,Cc1cc(on1)N2CC2,3.5445,77.96,-0.2195,0.0099,0.2293,0.136145,29.96,-417.980467,-417.972285,-417.971341,-418.013913,9
125701,Cc1cc(on1)N=CN,3.8866,83.95,-0.2077,-0.0215,0.1861,0.123996,31.754,-434.084638,-434.075651,-434.074707,-434.118849,9
125702,CC1=NOC(=N)C(=N)N1,3.2727,73.99,-0.2427,-0.0443,0.1983,0.11337,29.891,-450.121909,-450.113851,-450.112907,-450.154817,9
125703,CC1=NOC(=N)C(=N)O1,3.8906,70.16,-0.2642,-0.058,0.2062,0.099743,29.01,-469.981792,-469.973749,-469.972805,-470.015302,9
125704,CC1=NOC(=N)C(=O)N1,4.8315,69.58,-0.2538,-0.0575,0.1963,0.10067,29.079,-470.013133,-470.005166,-470.004222,-470.046135,9
125705,CC1=NOC(=N)C(=O)O1,3.446,65.26,-0.2753,-0.0763,0.199,0.08756800000000001,28.11,-489.88072,-489.872847,-489.871902,-489.913938,9
125706,CC1=CC(C)=NOC1=N,3.486,81.92,-0.2325,-0.0629,0.1696,0.13511,31.915,-418.011759,-418.00319,-418.002245,-418.0449,9
125707,CC1=NOC(=N)C(C)=N1,1.5598,77.43,-0.2511,-0.0811,0.17,0.123003,31.13,-434.062822,-434.054331,-434.053387,-434.096099,9
125708,CC1=NOC(=N)C(N)=C1,3.9375,80.06,-0.2116,-0.0407,0.1709,0.124265,31.99,-434.072055,-434.063557,-434.062613,-434.104966,9
125709,CC1=NOC(=N)C(N)=N1,2.7196,74.78,-0.2339,-0.0542,0.1796,0.112958,30.67,-450.133945,-450.125774,-450.12483,-450.166585,9
125710,CC1=NOC(=N)C(O)=C1,1.8024,74.85,-0.2338,-0.0565,0.1773,0.112648,29.597,-453.950298,-453.942512,-453.941568,-453.982543,9
125711,CC1=NOC(=N)C(O)=N1,2.6781,70.48,-0.2486,-0.0713,0.1773,0.100677,28.906,-470.000557,-469.992763,-469.991819,-470.033144,9
125712,CC1=NOC(=N)C=C1N,5.538,79.54,-0.2123,-0.0517,0.1606,0.12448,31.789,-434.061664,-434.053429,-434.052485,-434.094177,9
125713,CC1=NOC(=N)N1C=O,4.1726,67.34,-0.2486,-0.0473,0.2014,0.100217,28.747,-470.016056,-470.008095,-470.007151,-470.048773,9
125714,CC1=NOC(=N)N=C1C,4.7099,77.44,-0.2479,-0.0853,0.1627,0.122986,31.046,-434.056516,-434.048059,-434.047115,-434.090499,9
125715,CC1=NOC(=N)N=C1N,6.2461,74.77,-0.2305,-0.0658,0.1647,0.11241,31.074,-450.121996,-450.11366,-450.112716,-450.155026,9
125716,CC1=NOC(=N)NC1=N,1.5293,74.42,-0.2542,-0.0609,0.1933,0.113069,29.996,-450.122367,-450.114326,-450.113382,-450.155222,9
125717,CC1=NOC(=N)NC1=O,1.0189,68.98,-0.2653,-0.0752,0.1901,0.100786,29.024,-470.023221,-470.015301,-470.014357,-470.056022,9
125718,CC1=NOC(=N)OC1=O,2.9743,65.21,-0.2844,-0.0942,0.1902,0.087475,28.132,-489.885193,-489.877291,-489.876347,-489.918645,9
125719,Cc1nc(on1)C(=N)N,4.2428,71.09,-0.2541,-0.0524,0.2017,0.113176,30.314,-450.144625,-450.136275,-450.135331,-450.17791,9
125720,Cc1nc(on1)C(=O)N,4.555,65.54,-0.2752,-0.0628,0.2124,0.100905,29.408,-470.047571,-470.039242,-470.038298,-470.081041,9
125721,Cc1nc(on1)C2CC2,1.8143,76.52,-0.2609,-0.0128,0.2481,0.136577,29.669,-418.015438,-418.007335,-418.006391,-418.048705,9
125722,CC1=NOC(=N1)C1CN1,1.0788,73.07,-0.2574,-0.0263,0.2311,0.125383,28.662,-434.052574,-434.044626,-434.043682,-434.085723,9
125723,CC1=NOC(=N1)C1CO1,2.1974,68.97,-0.2777,-0.0333,0.2444,0.112358,27.952,-453.929392,-453.921504,-453.92056,-453.962641,9
125724,Cc1nc(on1)N2CC2,2.761,73.07,-0.2445,-0.0021,0.2423,0.124892,28.697,-434.050395,-434.042422,-434.041478,-434.083616,9
125725,CC1=NOC(=O)C(=N)N1,4.9651,68.75,-0.2563,-0.0597,0.1966,0.101186,28.915,-470.02032,-470.012446,-470.011502,-470.052966,9
125726,CC1=NOC(=O)C(=N)O1,3.1059,64.07,-0.2856,-0.0774,0.2082,0.088127,27.852,-489.884649,-489.8769,-489.875955,-489.917393,9
125727,Cc1[nH]c(=O)c(=O)on1,6.3533,64.13,-0.2736,-0.0726,0.201,0.088541,28.135,-489.91108,-489.903302,-489.902358,-489.943747,9
125728,Cc1noc(=O)c(=O)o1,4.5837,59.85,-0.2957,-0.093,0.2026,0.0754,27.245,-509.777036,-509.769326,-509.768381,-509.809885,9
125729,Cc1cc(noc1=O)C,5.3391,76.04,-0.2592,-0.0747,0.1844,0.122882,30.952,-437.912525,-437.904081,-437.903137,-437.9456,9
125730,Cc1c(=O)onc(n1)C,3.4849,71.79,-0.2588,-0.0948,0.1641,0.110764,30.202,-453.96121,-453.952853,-453.951909,-453.994344,9
125731,Cc1cc(c(=O)on1)N,5.7194,74.34,-0.2283,-0.053,0.1752,0.112072,31.002,-453.972024,-453.963672,-453.962728,-454.004824,9
125732,Cc1nc(c(=O)on1)N,4.2485,69.23,-0.2516,-0.0681,0.1835,0.100775,29.714,-470.031832,-470.023821,-470.022877,-470.064306,9
125733,Cc1cc(c(=O)on1)O,3.8752,69.09,-0.255,-0.0707,0.1843,0.100527,28.595,-473.848366,-473.840731,-473.839787,-473.880518,9
125734,Cc1nc(c(=O)on1)O,1.8697,64.25,-0.2762,-0.0887,0.1875,0.088861,27.59,-489.903197,-489.895716,-489.894772,-489.935281,9
125735,Cc1c(cc(=O)on1)N,7.5216,73.22,-0.2388,-0.0602,0.1787,0.112287,30.889,-453.965865,-453.957763,-453.956819,-453.998251,9
125736,Cc1noc(=O)n1C=O,5.7855,61.83,-0.2783,-0.0598,0.2185,0.0882,27.651,-489.921425,-489.913601,-489.912657,-489.954097,9
125737,Cc1c(noc(=O)n1)C,6.3404,71.11,-0.2683,-0.0973,0.171,0.110886,30.031,-453.959165,-453.950901,-453.949957,-453.9925,9
125738,Cc1c(nc(=O)on1)N,7.9756,68.56,-0.2605,-0.0742,0.1862,0.10033,30.028,-470.027671,-470.019461,-470.018517,-470.060571,9
125739,CC1=NOC(=O)NC1=N,3.4549,68.52,-0.2837,-0.0692,0.2145,0.101121,28.771,-470.026814,-470.01902,-470.018076,-470.059376,9
125740,CC1=NOC(=O)OC1=N,3.3493,64.77,-0.3013,-0.0856,0.2157,0.087918,27.847,-489.894904,-489.88716,-489.886216,-489.927709,9
125741,Cc1c(noc1C#C)C,3.2952,82.98,-0.2392,-0.037,0.2022,0.122211,32.393,-400.730215,-400.721262,-400.720318,-400.763841,9
125742,Cc1c(c(on1)C#C)N,4.0508,80.98,-0.2117,-0.0308,0.1809,0.111387,32.263,-416.77577,-416.767019,-416.766074,-416.808976,9
125743,Cc1c(noc1C#N)C,4.8891,76.25,-0.274,-0.062,0.212,0.111876,30.313,-416.830955,-416.822368,-416.821424,-416.864399,9
125744,Cc1c(c(on1)C#N)N,5.6622,74.21,-0.2383,-0.0534,0.1849,0.101107,30.18,-432.877867,-432.86951,-432.868566,-432.910861,9
125745,Cc1c(c(on1)C)C#C,2.4475,80.7,-0.2348,-0.0183,0.2166,0.122022,32.623,-400.736812,-400.727726,-400.726782,-400.770797,9
125746,Cc1c(c(on1)C)C#N,1.633,74.8,-0.2705,-0.0404,0.2301,0.111835,30.382,-416.841729,-416.833019,-416.832075,-416.875646,9
125747,Cc1c(c(on1)C)CO,1.9826,75.23,-0.2435,-0.0052,0.2383,0.146345,33.654,-439.093566,-439.084097,-439.083153,-439.128234,9
125748,Cc1c(noc1C=O)C,5.4462,76.1,-0.2662,-0.0751,0.191,0.122403,31.105,-437.904232,-437.895318,-437.894374,-437.938252,9
125749,Cc1c(c(on1)C=O)N,6.5196,74.71,-0.2353,-0.066,0.1693,0.11169,30.956,-453.951427,-453.942837,-453.941892,-453.984658,9
125750,Cc1cc(on1)CC#C,2.598,76.81,-0.2528,-0.0055,0.2473,0.122618,31.497,-400.721527,-400.712795,-400.711851,-400.755802,9
125751,Cc1nc(on1)CC#C,1.3865,72.8,-0.2762,-0.0217,0.2545,0.111239,30.295,-416.786847,-416.778293,-416.777349,-416.821277,9
125752,Cc1cc(on1)CC#N,0.9998,72.02,-0.2696,-0.0214,0.2482,0.112294,29.434,-416.827465,-416.819092,-416.818148,-416.861619,9
125753,Cc1nc(on1)CC#N,3.9572,68.02,-0.2992,-0.0399,0.2593,0.100886,28.254,-432.891503,-432.883319,-432.882375,-432.925731,9
125754,Cc1cc(on1)CC=O,2.4064,73.76,-0.2515,-0.0397,0.2118,0.122562,30.359,-437.900488,-437.891738,-437.890794,-437.935539,9
125755,Cc1nc(on1)CC=O,2.1735,68.75,-0.2683,-0.0452,0.2232,0.111009,29.246,-453.967067,-453.958477,-453.957533,-454.002172,9
125756,Cc1cc(on1)CCO,2.446,75.94,-0.2496,-0.002,0.2476,0.146788,32.789,-439.088722,-439.079413,-439.078469,-439.123837,9
125757,Cc1nc(on1)CCO,2.5187,70.79,-0.2757,-0.0143,0.2614,0.135144,31.712,-455.156653,-455.147482,-455.146538,-455.191985,9
125758,CC1=NOC(C[NH3+])=C1[O-],1.57,77.8,-0.2515,-0.0952,0.1563,0.130323,37.695,-455.126199,-455.114865,-455.113921,-455.164169,9
125759,Cc1c(noc1CO)C,2.1582,75.29,-0.2434,-0.0063,0.2371,0.146382,33.649,-439.09178,-439.082327,-439.081383,-439.126356,9
125760,Cc1c(c(on1)CO)N,2.9489,72.48,-0.2085,-0.0026,0.2059,0.13585,33.148,-455.137117,-455.128019,-455.127075,-455.171014,9
125761,Cc1c(c(on1)N)C#C,3.0174,77.78,-0.2095,0.0063,0.2158,0.111273,32.656,-416.789253,-416.780454,-416.77951,-416.822477,9
125762,Cc1c(c(on1)N)C#N,2.648,71.85,-0.2378,-0.0123,0.2255,0.101098,30.47,-432.895819,-432.887407,-432.886463,-432.928858,9
125763,Cc1c(c(on1)N)C=O,0.4308,71.79,-0.2292,-0.0352,0.194,0.111795,30.952,-453.977536,-453.968887,-453.967943,-454.01096,9
125764,Cc1c(c(on1)N)CO,2.6546,72.15,-0.2102,0.0168,0.227,0.135995,33.139,-455.147022,-455.138054,-455.13711,-455.1806,9
125765,CC1=NOC(N)=CC1=N,3.9187,79.08,-0.2138,-0.0337,0.1801,0.12448,31.806,-434.061197,-434.052869,-434.051924,-434.093844,9
125766,Cc1c(=O)cc(on1)N,4.068,73.53,-0.2335,-0.0447,0.1888,0.111924,31.104,-453.958836,-453.950552,-453.949608,-453.991505,9
125767,CC1=NOC(N)=NC1=N,3.1369,73.59,-0.2413,-0.0431,0.1981,0.11302,30.755,-450.132796,-450.124574,-450.12363,-450.165556,9
125768,Cc1c(=O)nc(on1)N,3.86,68.04,-0.2471,-0.0551,0.192,0.100215,30.162,-470.028008,-470.019685,-470.01874,-470.06106,9
125769,Cc1nc(on1)N=CN,4.6305,77.8,-0.2316,-0.0346,0.197,0.112634,30.433,-450.151981,-450.143172,-450.142228,-450.186633,9
125770,Cc1cc(on1)NC=N,5.3452,78.67,-0.2167,-0.0079,0.2087,0.124525,30.809,-434.066473,-434.057857,-434.056913,-434.10075,9
125771,Cc1nc(on1)NC=N,4.0003,73.06,-0.2421,-0.0201,0.2221,0.113457,29.321,-450.139481,-450.131184,-450.13024,-450.173084,9
125772,Cc1cc(on1)NC=O,5.9532,73.55,-0.2354,-0.024,0.2114,0.112247,29.583,-453.967566,-453.959188,-453.958244,-454.001664,9
125773,Cc1nc(on1)NC=O,4.2061,68.05,-0.2627,-0.0371,0.2256,0.101082,28.181,-470.039103,-470.03102,-470.030075,-470.072542,9
125774,CC1=NOC([O-])=C1C[NH3+],6.0517,71.27,-0.215,0.0217,0.2366,0.136887,31.544,-455.149434,-455.140924,-455.13998,-455.182597,9
125775,CC1=NOC(O)=CC1=N,2.0683,74.05,-0.2274,-0.0435,0.1839,0.11219,30.286,-453.939231,-453.931233,-453.930289,-453.971685,9
125776,CC1=NOC(O)=NC1=N,1.9998,68.82,-0.2586,-0.0556,0.203,0.100881,28.941,-470.006335,-469.998543,-469.997599,-470.038842,9
125777,Cc1c(=O)nc(on1)O,3.7023,63.43,-0.2629,-0.0701,0.1928,0.088273,28.13,-489.899603,-489.891883,-489.890938,-489.932174,9
125778,CC1=NOC(OC=N)=C1,1.252,73.74,-0.2439,-0.0193,0.2245,0.111648,29.556,-453.940109,-453.931633,-453.930689,-453.974517,9
125779,CC1=NOC(OC=N)=N1,1.7001,68.59,-0.2728,-0.0322,0.2406,0.100193,28.312,-470.006943,-469.998637,-469.997693,-470.04175,9
125780,Cc1cc(on1)OC=O,3.2634,67.86,-0.2601,-0.0339,0.2263,0.099307,28.58,-473.840123,-473.83188,-473.830936,-473.873912,9
125781,Cc1nc(on1)OC=O,2.2593,63.17,-0.2885,-0.0496,0.2389,0.087815,27.402,-489.905856,-489.897782,-489.896837,-489.939618,9
125782,Cc1c2c(on1)CC=C2,3.0232,77.17,-0.2178,-0.0174,0.2004,0.125563,28.001,-400.75485,-400.747606,-400.746661,-400.786466,9
125783,Cc1c2cc[nH]c2on1,3.2763,73.16,-0.2121,0.0073,0.2195,0.11474,27.77,-416.819196,-416.812025,-416.811081,-416.850627,9
125784,Cc1c2ccoc2on1,3.5529,68.73,-0.2307,-0.0071,0.2236,0.102336,26.155,-436.683874,-436.677053,-436.676109,-436.715107,9
125785,Cc1c2cnoc2on1,3.7478,65.17,-0.2653,-0.035,0.2304,0.090276,25.2,-452.705399,-452.698711,-452.697767,-452.736573,9
125786,Cc1c2c(on1)C=CC2,3.7097,78.03,-0.2214,-0.0331,0.1883,0.125673,27.873,-400.757441,-400.750234,-400.74929,-400.789024,9
125787,Cc1c2c(on1)CCC2,3.4158,78.42,-0.2343,0.0024,0.2367,0.14971,29.403,-401.963904,-401.956132,-401.955188,-401.996319,9
125788,Cc1c2c(on1)NCC2,3.9836,75.64,-0.2,0.0184,0.2184,0.138356,29.036,-418.004454,-417.996802,-417.995858,-418.036613,9
125789,Cc1c2c(on1)OCC2,4.5125,70.94,-0.2163,0.0135,0.2298,0.125625,28.01,-437.879367,-437.871672,-437.870728,-437.912515,9
125790,Cc1c2c(on1)COC2,2.0248,71.33,-0.2428,-0.0093,0.2335,0.125389,27.883,-437.871792,-437.864153,-437.863209,-437.904297,9
125791,Cc1c2c(ocn2)on1,1.8338,64.94,-0.2493,-0.0231,0.2263,0.09069,25.044,-452.736378,-452.729707,-452.728762,-452.767569,9
125792,CC1=NOC2=C1N=NO2,4.8438,69.71,-0.2533,-0.1,0.1533,0.076389,27.193,-468.793386,-468.785685,-468.784741,-468.825983,9
125793,Cc1c2c(cc[nH]2)on1,4.8678,74.25,-0.216,-0.0067,0.2092,0.114971,27.592,-416.818971,-416.811821,-416.810876,-416.850406,9
125794,Cc1c2c(nc[nH]2)on1,6.0734,69.62,-0.2328,-0.0206,0.2121,0.103682,26.096,-432.875078,-432.868216,-432.867272,-432.906335,9
125795,Cc1c2c(on1)CCN2,3.7202,75.47,-0.1991,0.001,0.2001,0.138341,28.874,-417.995805,-417.988165,-417.987221,-418.028015,9
125796,Cc1c2c(cn[nH]2)on1,3.2878,69.62,-0.2485,-0.0316,0.2169,0.103625,26.176,-432.852499,-432.845603,-432.844659,-432.883785,9
125797,Cc1c2c(cco2)on1,2.8625,70.16,-0.2327,-0.0258,0.2069,0.102523,25.974,-436.682543,-436.675732,-436.674788,-436.71384,9
125798,Cc1c2c(nco2)on1,3.6462,65.65,-0.2513,-0.0423,0.209,0.091062,24.718,-452.738017,-452.731404,-452.73046,-452.769195,9
125799,Cc1c2c(on1)CCO2,3.0629,71.75,-0.213,-0.0053,0.2077,0.125424,28.091,-437.869804,-437.86215,-437.861205,-437.902409,9
125800,Cc1c2c(on1)OCO2,3.177,64.33,-0.2091,-0.0014,0.2076,0.101173,26.856,-473.779171,-473.771806,-473.770862,-473.811234,9
125801,Cc1c2c(cno2)on1,0.7446,66.21,-0.2667,-0.0573,0.2094,0.090417,25.01,-452.699007,-452.692338,-452.691394,-452.73023,9
125802,Cc1c2c(nno2)on1,2.9658,63.24,-0.2792,-0.0858,0.1934,0.077452,24.912,-468.736596,-468.729854,-468.728909,-468.76785,9
125803,Cc1noc2n1ccn2,5.0165,68.61,-0.233,-0.0211,0.212,0.103095,25.739,-432.876879,-432.870136,-432.869192,-432.908001,9
125804,Cc1noc2n1ncn2,3.1012,64.51,-0.2733,-0.0354,0.2379,0.091684,24.359,-448.918965,-448.912395,-448.911451,-448.950086,9
125805,Cc1noc2n1cnn2,6.1601,64.35,-0.2598,-0.0422,0.2177,0.090934,24.802,-448.90373,-448.897114,-448.89617,-448.934812,9
125806,Cc1noc2n1nnn2,4.8633,60.98,-0.2944,-0.0636,0.2308,0.078592,23.886,-464.924785,-464.918261,-464.917317,-464.955889,9
125807,CC1=NOC=C(N)C1=N,3.5135,78.02,-0.2143,-0.0431,0.1712,0.124967,31.297,-434.047648,-434.039476,-434.038532,-434.080121,9
125808,Cc1c(=O)c(con1)N,2.5075,73.84,-0.2208,-0.0588,0.162,0.112446,30.611,-453.94865,-453.940531,-453.939587,-453.981122,9
125809,Cc1c(con1)C(=N)N,4.4195,73.48,-0.2478,-0.025,0.2227,0.125154,31.061,-434.077517,-434.069165,-434.06822,-434.110744,9
125810,Cc1c(con1)C(=O)N,3.6809,68.38,-0.2633,-0.036,0.2273,0.112751,30.335,-453.982293,-453.97393,-453.972986,-454.015784,9
125811,Cc1c(con1)C2CC2,3.3063,77.54,-0.2447,-0.0006,0.2442,0.147999,30.795,-401.939305,-401.930988,-401.930043,-401.972992,9
125812,CC1=NOC=C1C1CN1,1.9358,73.9,-0.2488,-0.0098,0.239,0.136752,29.815,-417.977381,-417.969154,-417.96821,-418.011574,9
125813,CC1=NOC=C1C1CO1,2.9631,70.94,-0.2529,-0.01,0.2429,0.123957,29.027,-437.860249,-437.852199,-437.851254,-437.893698,9
125814,Cc1c(con1)CC#C,2.8768,75.39,-0.2574,-0.0069,0.2505,0.122904,31.393,-400.716688,-400.708046,-400.707102,-400.750569,9
125815,Cc1c(con1)CC#N,3.5185,70.56,-0.2744,-0.0216,0.2528,0.112659,29.276,-416.823604,-416.815358,-416.814414,-416.857297,9
125816,Cc1c(con1)CC=O,2.6957,71.38,-0.2543,-0.0399,0.2143,0.122864,30.191,-437.896258,-437.887603,-437.886659,-437.930978,9
125817,Cc1c(con1)CCO,2.8977,73.86,-0.2524,-0.0036,0.2488,0.146821,32.733,-439.083161,-439.073896,-439.072952,-439.118249,9
125818,Cc1c(con1)N2CC2,3.6342,75.04,-0.2214,-0.0004,0.221,0.136182,29.921,-417.971098,-417.962999,-417.962055,-418.00419,9
125819,Cc1c(con1)NC=N,5.0132,74.67,-0.2157,-0.002,0.2137,0.125006,30.655,-434.067449,-434.059035,-434.058091,-434.100803,9
125820,Cc1c(con1)NC=O,4.583,69.9,-0.2352,-0.0159,0.2192,0.11274,29.368,-453.968477,-453.960302,-453.959358,-454.001755,9
125821,CC1=NOC=C1OC=N,2.2045,70.68,-0.2527,-0.0187,0.234,0.111756,29.438,-453.930628,-453.922244,-453.9213,-453.964661,9
125822,Cc1c(con1)OC=O,0.6796,65.53,-0.2705,-0.026,0.2444,0.099416,28.457,-473.832729,-473.824505,-473.82356,-473.866645,9
125823,CC1=NON=C(C)C1=N,2.6121,76.92,-0.2564,-0.0701,0.1863,0.123029,31.093,-434.015757,-434.007459,-434.006515,-434.048563,9
125824,Cc1c(=O)c(non1)C,0.9875,72.03,-0.2556,-0.0877,0.1679,0.110268,30.448,-453.909313,-453.90091,-453.899966,-453.942442,9
125825,CC1=NON=C(N)C1=N,3.2213,74.31,-0.2401,-0.0679,0.1722,0.112592,30.568,-450.069016,-450.060985,-450.060041,-450.10145,9
125826,Cc1c(=O)c(non1)N,1.909,69.8,-0.2452,-0.0835,0.1617,0.099757,30.24,-469.967391,-469.959236,-469.958292,-469.999981,9
125827,Cc1c(non1)C(=N)N,3.4422,69.67,-0.2555,-0.0537,0.2018,0.112782,30.562,-450.106791,-450.09843,-450.097486,-450.140043,9
125828,Cc1c(non1)C(=O)N,2.0206,64.49,-0.2764,-0.0652,0.2112,0.100453,29.651,-470.010161,-470.001787,-470.000843,-470.043707,9
125829,Cc1c(non1)C2CC2,4.1102,74.98,-0.2669,-0.0342,0.2328,0.135962,29.878,-417.968657,-417.960451,-417.959507,-418.002662,9
125830,CC1=NON=C1C1CN1,3.1675,71.35,-0.255,-0.044,0.211,0.124891,28.82,-434.007373,-433.999372,-433.998428,-434.040819,9
125831,CC1=NON=C1C1CO1,3.4486,67.06,-0.2866,-0.0438,0.2428,0.112033,28.136,-453.886515,-453.878696,-453.877752,-453.919492,9
125832,Cc1c(non1)CC#C,3.7473,71.57,-0.2828,-0.0394,0.2434,0.110773,30.506,-416.744153,-416.73563,-416.734685,-416.777991,9
125833,Cc1c(non1)CC#N,2.9286,66.76,-0.3116,-0.0552,0.2564,0.100471,28.418,-432.84953,-432.841404,-432.84046,-432.883154,9
125834,Cc1c(non1)CC=O,2.1198,67.55,-0.2719,-0.0602,0.2118,0.11075,29.323,-453.923079,-453.914523,-453.913578,-453.957873,9
125835,Cc1c(non1)CCO,2.8168,70.24,-0.2776,-0.0378,0.2398,0.134898,31.807,-455.111314,-455.102225,-455.101281,-455.146398,9
125836,Cc1c(non1)N2CC2,4.2179,71.6,-0.2495,-0.0295,0.22,0.124212,28.975,-434.002922,-433.994926,-433.993982,-434.036109,9
125837,Cc1c(non1)N=CN,6.0106,74.36,-0.2335,-0.0319,0.2016,0.112072,30.779,-450.105234,-450.096394,-450.09545,-450.139411,9
125838,Cc1c(non1)NC=N,6.3985,71.64,-0.2416,-0.032,0.2095,0.112469,29.895,-450.088165,-450.079729,-450.078785,-450.121977,9
125839,Cc1c(non1)NC=O,6.5098,66.75,-0.2658,-0.0456,0.2202,0.100199,28.647,-469.988783,-469.980574,-469.97963,-470.022638,9
125840,CC1=NON=C1OC=N,1.3207,67.35,-0.2759,-0.0495,0.2264,0.099647,28.57,-469.962618,-469.954219,-469.953275,-469.997645,9
125841,Cc1c(non1)OC=O,2.1522,62.25,-0.2975,-0.0589,0.2386,0.087335,27.611,-489.862083,-489.85397,-489.853025,-489.895875,9
125842,CC1C(C)C2=CC=NN12,3.0882,82.53,-0.2312,0.0345,0.2657,0.160959,31.12,-382.067359,-382.059118,-382.058174,-382.100275,9
125843,CC1C(C)C2=CN=NN12,5.4555,78.34,-0.2474,0.0128,0.2602,0.14887,30.217,-398.10181,-398.093716,-398.092772,-398.134556,9
125844,CC1C(C)C2=NC=NN12,3.9264,77.63,-0.2507,0.0212,0.2719,0.149458,29.996,-398.126305,-398.118213,-398.117269,-398.159163,9
125845,CC1C(O)C2=CC=NN12,1.3846,75.47,-0.2437,0.0173,0.2611,0.137637,29.701,-417.992213,-417.984327,-417.983382,-418.024762,9
125846,CC1C(O)C2=CN=NN12,3.8256,71.28,-0.2585,-0.0003,0.2582,0.125468,28.828,-434.025718,-434.017946,-434.017002,-434.058189,9
125847,CC1C(O)C2=NC=NN12,2.7995,70.63,-0.262,0.0032,0.2652,0.125997,28.642,-434.049538,-434.041766,-434.040822,-434.082065,9
125848,CC1C2C1C1=CC=NN21,3.1341,79.33,-0.2309,0.0039,0.2348,0.138238,27.73,-380.825024,-380.817997,-380.817053,-380.856374,9
125849,CC1C2C1C1=CN=NN21,5.5,75.44,-0.2473,-0.0108,0.2365,0.125959,26.983,-396.858087,-396.851109,-396.850165,-396.889509,9
125850,CC1C2C1C1=NC=NN21,3.8204,74.08,-0.2521,-0.0126,0.2395,0.126734,26.567,-396.8835,-396.87664,-396.875695,-396.914756,9
125851,CC1C=CC2=C1C=NN2,2.3985,81.05,-0.2067,-0.0167,0.1899,0.139591,28.312,-380.898025,-380.890884,-380.88994,-380.929429,9
125852,CC1C=CC2=C1C=NO2,3.8735,77.13,-0.2239,-0.0379,0.186,0.12634,27.286,-400.748471,-400.741509,-400.740564,-400.779808,9
125853,CC1C=CC2=C1NN=C2,2.6403,80.27,-0.2039,-0.0032,0.2006,0.139592,28.317,-380.896551,-380.889392,-380.888448,-380.927999,9
125854,CC1C=CC2=C1ON=C2,3.2011,76.31,-0.2204,-0.0212,0.1992,0.126247,27.397,-400.746153,-400.739133,-400.738189,-400.777567,9
125855,CC1C=CC2=CC=NN12,2.5084,81.63,-0.2147,-0.0246,0.1901,0.139252,27.807,-380.907126,-380.900058,-380.899114,-380.938551,9
125856,CC1C=CC2=CN=NN12,4.967,77.09,-0.2319,-0.0386,0.1933,0.12722,26.838,-396.941011,-396.934086,-396.933142,-396.972344,9
125857,CC1C=CC2=CNN=C12,1.6194,81.34,-0.2059,-0.0013,0.2046,0.139365,28.559,-380.900814,-380.893628,-380.892684,-380.932214,9
125858,CC1C=CC2=CON=C12,3.1131,77.25,-0.2279,-0.0237,0.2042,0.126355,27.397,-400.751341,-400.744378,-400.743434,-400.782649,9
125859,CC1C=CC2=NC=NN12,3.7498,76.05,-0.2344,-0.0383,0.196,0.127909,26.545,-396.967655,-396.960774,-396.95983,-396.998986,9
125860,CC1C=CC2=NNC=C12,2.2849,81.06,-0.2123,-0.0053,0.207,0.139449,28.467,-380.900846,-380.893697,-380.892753,-380.93221,9
125861,CC1C=CC2=NOC=C12,3.8757,76.79,-0.2454,-0.0308,0.2146,0.126469,27.286,-400.751366,-400.74444,-400.743496,-400.782636,9
125862,CC1C=CN2N=CC=C12,2.7345,81.27,-0.2176,-0.0149,0.2026,0.139141,27.874,-380.90203,-380.89497,-380.894026,-380.933429,9
125863,CC1C=CN2N=CN=C12,3.2848,75.84,-0.2351,-0.0278,0.2072,0.127682,26.703,-396.96219,-396.955283,-396.954339,-396.993525,9
125864,CC1C=CN2N=NC=C12,5.1725,76.72,-0.2437,-0.0333,0.2104,0.127093,26.893,-396.935509,-396.928591,-396.927647,-396.966834,9
125865,CC1CC1C1=CC=NN1,2.7276,81.59,-0.2269,0.0229,0.2498,0.161626,31.22,-382.085198,-382.076934,-382.075989,-382.11909,9
125866,CC1CC1C1=CC=NO1,3.0235,80.14,-0.2367,-0.0073,0.2294,0.148561,30.218,-401.939558,-401.931563,-401.930619,-401.972592,9
125867,CC1CC1C1=CN=NN1,4.9471,77.7,-0.2441,0.0009,0.245,0.149522,30.188,-398.121409,-398.113306,-398.112362,-398.15512,9
125868,CC1CC1C1=CN=NO1,4.2886,76.83,-0.2519,-0.0335,0.2184,0.135962,29.845,-417.981913,-417.973924,-417.97298,-418.01492,9
125869,CC1CC1C1=CNN=C1,2.3002,81.07,-0.2253,0.0228,0.248,0.161604,31.243,-382.081597,-382.073317,-382.072373,-382.1158,9
125870,CC1CC1C1=CNN=N1,4.0099,77.91,-0.2373,0.0016,0.2389,0.149317,30.363,-398.120578,-398.112468,-398.111524,-398.154274,9
125871,CC1CC1C1=CON=C1,3.3277,77.12,-0.2467,-0.0091,0.2376,0.148416,30.204,-401.932398,-401.924312,-401.923368,-401.966069,9
125872,CC1CC1C1=CON=N1,3.8014,74.0,-0.2563,-0.0364,0.2199,0.135708,29.817,-417.976389,-417.968304,-417.96736,-418.010204,9
125873,CC1CC1C1=NC=NN1,3.2946,77.26,-0.2464,0.0115,0.258,0.150108,30.013,-398.148768,-398.140648,-398.139704,-398.18312,9
125874,CC1CC1C1=NC=NO1,2.2944,75.33,-0.2649,-0.0215,0.2433,0.137169,29.027,-418.005378,-417.997562,-417.996618,-418.038286,9
125875,CC1CC1C1=NNC=C1,1.8506,82.15,-0.2251,0.0259,0.251,0.161502,31.424,-382.084294,-382.076068,-382.075124,-382.117599,9
125876,CC1CC1C1=NNC=N1,2.2991,78.06,-0.2387,0.01,0.2488,0.150202,30.06,-398.149468,-398.141484,-398.14054,-398.182548,9
125877,CC1CC1C1=NNN=C1,0.6868,77.81,-0.242,-0.0006,0.2414,0.150119,30.085,-398.126444,-398.118398,-398.117454,-398.159764,9
125878,CC1CC1C1=NNN=N1,1.7425,74.68,-0.2586,-0.0233,0.2353,0.138089,29.018,-414.169171,-414.161364,-414.16042,-414.202054,9
125879,CC1CC1C1=NOC=C1,2.9629,78.26,-0.2531,-0.0067,0.2464,0.14846,30.314,-401.93515,-401.927132,-401.926188,-401.96825,9
125880,CC1CC1C1=NOC=N1,0.9026,74.2,-0.266,-0.0236,0.2424,0.13702,29.076,-418.002253,-417.99441,-417.993466,-418.03538,9
125881,CC1CC1C1=NON=C1,4.1316,74.37,-0.2717,-0.0407,0.231,0.136401,29.363,-417.959656,-417.951762,-417.950818,-417.992745,9
125882,CC1CC1C1=NON=N1,3.2426,71.14,-0.2823,-0.067,0.2153,0.123961,28.706,-434.006464,-433.998648,-433.997704,-434.039598,9
125883,CC1CC1N1C=CC=N1,2.1394,81.33,-0.2363,0.0228,0.2591,0.161231,30.749,-382.078657,-382.070533,-382.069589,-382.111941,9
125884,CC1CC1N1C=CN=N1,4.4205,77.16,-0.2542,0.0005,0.2548,0.149066,29.852,-398.115182,-398.107165,-398.10622,-398.148476,9
125885,CC1CC1N1C=NC=N1,3.2778,76.53,-0.2577,0.0081,0.2658,0.149954,29.461,-398.140922,-398.132963,-398.132019,-398.174161,9
125886,CC1CC1N1C=NN=C1,6.1409,75.96,-0.246,0.0165,0.2625,0.149416,29.785,-398.129384,-398.121381,-398.120437,-398.162645,9
125887,CC1CC1N1C=NN=N1,5.8653,72.78,-0.2764,-0.0147,0.2618,0.137125,28.866,-414.156883,-414.148989,-414.148045,-414.190129,9
125888,CC1CC1N1N=CC=N1,0.6489,78.84,-0.2443,-0.0019,0.2424,0.149804,29.521,-398.122441,-398.114549,-398.113604,-398.155664,9
125889,CC1CC1N1N=CN=N1,2.8822,74.26,-0.2734,-0.024,0.2494,0.13765,28.581,-414.161938,-414.154141,-414.153197,-414.195317,9
125890,CC1CC1N1N=NN=N1,5.1598,70.74,-0.2968,-0.0444,0.2525,0.124905,27.927,-430.183354,-430.175657,-430.174713,-430.216555,9
125891,CC1CC2=C(C)C=NN12,2.9231,83.89,-0.2213,0.0352,0.2565,0.160417,31.474,-382.070195,-382.061557,-382.060613,-382.104569,9
125892,CC1CC2=C(C)N=NN12,5.061,79.96,-0.2362,0.0148,0.251,0.148325,30.624,-398.107846,-398.09943,-398.098486,-398.141485,9
125893,CC1CC2=C(C1)C=NN2,2.7016,81.42,-0.2196,0.0284,0.248,0.163321,29.857,-382.105244,-382.097663,-382.096719,-382.137254,9
125894,CC1CC2=C(C1)C=NO2,3.6581,77.74,-0.2379,-0.0048,0.2332,0.149999,28.908,-401.956389,-401.948952,-401.948008,-401.988427,9
125895,CC1CC2=C(C1)N=NN2,4.7312,77.66,-0.2349,0.0034,0.2384,0.151063,28.955,-398.140728,-398.133302,-398.132358,-398.172654,9
125896,CC1CC2=C(C1)N=NO2,4.451,74.93,-0.2465,-0.0351,0.2114,0.136801,29.189,-417.998969,-417.991272,-417.990328,-418.031187,9
125897,CC1CC2=C(N)C=NN12,3.0695,80.78,-0.188,0.0372,0.2252,0.149664,31.28,-398.112133,-398.10374,-398.102795,-398.14555,9
125898,CC1CC2=C(N)N=NN12,4.7298,76.79,-0.2037,0.0165,0.2202,0.137835,30.22,-414.153815,-414.145751,-414.144807,-414.186525,9
125899,CC1CC2=C(N1)C=NN2,3.0907,77.87,-0.1843,0.0278,0.2121,0.151812,29.446,-398.140995,-398.133511,-398.132567,-398.172946,9
125900,CC1CC2=C(N1)C=NO2,4.0136,74.33,-0.2016,-0.0055,0.1961,0.138593,28.366,-417.990791,-417.983505,-417.98256,-418.022728,9
125901,CC1CC2=C(N1)N=NN2,5.0497,74.24,-0.1976,0.0032,0.2007,0.139611,28.482,-414.178674,-414.171357,-414.170413,-414.21053,9
125902,CC1CC2=C(N1)N=NO2,4.9865,71.28,-0.2117,-0.0355,0.1762,0.125732,28.223,-434.033505,-434.026153,-434.025209,-434.065506,9
125903,CC1CC2=C(N1)ON=C2,4.3715,74.77,-0.2023,0.0122,0.2145,0.138585,28.544,-417.999654,-417.992342,-417.991398,-418.031494,9
125904,CC1CC2=C(N1)ON=N2,4.938,78.36,-0.2218,-0.0564,0.1654,0.124804,30.581,-434.090516,-434.082091,-434.081146,-434.124144,9
125905,CC1CC2=C(NN=C2)N1,3.3601,77.89,-0.1886,0.0422,0.2308,0.151759,29.542,-398.144546,-398.137027,-398.136083,-398.176553,9
125906,CC1CC2=C(NN=C2)O1,2.8557,74.03,-0.2006,0.0411,0.2418,0.139006,28.673,-418.023758,-418.016298,-418.015354,-418.056059,9
125907,CC1CC2=C(NN=N2)N1,5.2994,74.53,-0.2023,0.015,0.2174,0.139352,28.74,-414.17899,-414.171622,-414.170678,-414.210904,9
125908,CC1CC2=C(NN=N2)O1,4.4475,70.63,-0.2156,0.0114,0.227,0.126525,27.885,-434.056282,-434.048957,-434.048013,-434.088634,9
125909,CC1CC2=C(O)C=NN12,4.1279,76.29,-0.2043,0.0302,0.2345,0.137044,30.359,-417.988127,-417.979945,-417.979,-418.02126,9
125910,CC1CC2=C(O)N=NN12,3.9296,72.47,-0.2202,0.0092,0.2294,0.12557,28.964,-434.033138,-434.025444,-434.0245,-434.065481,9
125911,CC1CC2=C(O1)C=NN2,3.5583,74.48,-0.1987,0.0219,0.2205,0.138909,28.674,-418.018972,-418.011525,-418.01058,-418.051115,9
125912,CC1CC2=C(O1)C=NO2,3.6427,70.95,-0.2159,-0.0117,0.2041,0.125621,27.638,-437.867429,-437.860167,-437.859223,-437.899673,9
125913,CC1CC2=C(O1)N=NN2,5.8759,70.74,-0.2145,-0.0041,0.2104,0.126779,27.613,-434.055672,-434.048405,-434.047461,-434.087802,9
125914,CC1CC2=C(O1)N=NO2,5.1456,67.86,-0.227,-0.043,0.184,0.112781,27.474,-453.909372,-453.902053,-453.901109,-453.941677,9
125915,CC1CC2=C(ON=C2)O1,4.733,70.65,-0.2183,0.0072,0.2256,0.125873,27.555,-437.877015,-437.869744,-437.868799,-437.909478,9
125916,CC1CC2=C(ON=N2)O1,4.9706,74.47,-0.2378,-0.0694,0.1684,0.112293,29.3,-453.969424,-453.961212,-453.960268,-454.002916,9
125917,CC1CC2=CC(C)=NN12,2.583,84.7,-0.2243,0.0379,0.2622,0.160329,31.591,-382.073389,-382.064853,-382.063909,-382.107032,9
125918,CC1CC2=CC(N)=NN12,2.3593,81.39,-0.1923,0.0349,0.2272,0.149726,31.296,-398.121873,-398.113716,-398.112772,-398.154547,9
125919,CC1CC2=CC(O)=NN12,2.6875,76.52,-0.2109,0.0276,0.2384,0.137496,29.943,-418.002289,-417.994477,-417.993533,-418.034692,9
125920,CC1CC2=CNN=C2C1,1.9257,81.7,-0.2269,0.024,0.2509,0.162941,30.136,-382.107679,-382.100079,-382.099135,-382.139635,9
125921,CC1CC2=CNN=C2N1,2.1433,78.1,-0.1888,0.0315,0.2203,0.151466,29.91,-398.150694,-398.143113,-398.142169,-398.182579,9
125922,CC1CC2=CNN=C2O1,3.2724,74.45,-0.2081,0.025,0.2331,0.138814,28.868,-418.029222,-418.021736,-418.020792,-418.061372,9
125923,CC1CC2=CON=C2C1,3.563,77.57,-0.2499,-0.0073,0.2426,0.149829,29.077,-401.958693,-401.951292,-401.950348,-401.990562,9
125924,CC1CC2=CON=C2N1,4.2142,74.16,-0.2191,0.005,0.2241,0.138599,28.65,-418.003908,-417.996636,-417.995691,-418.035635,9
125925,CC1CC2=CON=C2O1,4.9324,70.58,-0.2447,-0.0042,0.2405,0.125982,27.506,-437.880206,-437.873047,-437.872103,-437.912191,9
125926,CC1CC2=NC(C)=NN12,3.286,79.8,-0.2402,0.0254,0.2657,0.148764,30.526,-398.134694,-398.126331,-398.125387,-398.168157,9
125927,CC1CC2=NC(N)=NN12,2.2586,76.37,-0.2052,0.0205,0.2257,0.138242,30.244,-414.186331,-414.178369,-414.177425,-414.21881,9
125928,CC1CC2=NC(O)=NN12,3.7855,71.57,-0.2261,0.0153,0.2414,0.126049,28.752,-434.063642,-434.056,-434.055056,-434.095988,9
125929,CC1CC2=NNC(=O)N12,3.843,71.0,-0.2167,0.0211,0.2379,0.12583,29.056,-434.079109,-434.071227,-434.070283,-434.111967,9
125930,CC1CC2=NNC=C2N1,2.1126,78.26,-0.1857,0.0278,0.2134,0.151399,29.899,-398.145475,-398.13793,-398.136986,-398.177355,9
125931,CC1CC2=NNC=C2O1,0.62,74.75,-0.2022,0.0223,0.2245,0.138598,29.005,-418.023663,-418.016182,-418.015238,-418.055766,9
125932,CC1CC2=NNN=C2C1,1.0422,77.47,-0.2452,-0.0024,0.2428,0.15139,28.965,-398.148836,-398.141413,-398.140469,-398.180711,9
125933,CC1CC2=NNN=C2N1,1.9688,74.15,-0.2033,0.0046,0.2079,0.1397,28.871,-414.1903,-414.182837,-414.181893,-414.222199,9
125934,CC1CC2=NNN=C2O1,2.061,70.45,-0.2233,-0.0029,0.2204,0.127057,27.81,-434.067186,-434.059836,-434.058892,-434.099377,9
125935,CC1CC2=NOC(=N)N12,4.5578,72.29,-0.2218,0.0022,0.224,0.124976,28.964,-434.028578,-434.020859,-434.019914,-434.061349,9
125936,CC1CC2=NOC(=O)N12,6.4566,67.45,-0.2501,-0.0038,0.2463,0.112979,27.813,-453.934929,-453.927383,-453.926439,-453.967534,9
125937,CC1CC2=NOC=C2N1,4.1184,74.29,-0.2069,-0.0021,0.2049,0.138447,28.681,-417.996937,-417.989682,-417.988738,-418.028648,9
125938,CC1CC2=NOC=C2O1,3.3484,70.95,-0.2263,-0.0094,0.2169,0.125643,27.744,-437.873669,-437.866487,-437.865543,-437.905583,9
125939,CC1CC2=NON=C2C1,4.7135,73.74,-0.2866,-0.0401,0.2465,0.137561,28.37,-417.984338,-417.977038,-417.976093,-418.01616,9
125940,CC1CC2=NON=C2N1,5.5731,70.61,-0.2342,-0.0283,0.206,0.126195,28.056,-434.028473,-434.021269,-434.020324,-434.06021,9
125941,CC1CC2=NON=C2O1,5.4614,67.04,-0.2611,-0.0394,0.2216,0.113544,26.89,-453.9028,-453.895729,-453.894784,-453.934791,9
125942,CC1CCC2=C1C=NN2,2.5883,81.26,-0.2204,0.0274,0.2477,0.163291,29.918,-382.105167,-382.097518,-382.096574,-382.137254,9
125943,CC1CCC2=C1C=NO2,3.5587,77.49,-0.2385,-0.0055,0.233,0.150037,28.944,-401.956244,-401.948759,-401.947815,-401.988298,9
125944,CC1CCC2=C1N=NN2,4.5213,77.58,-0.2353,0.0026,0.2379,0.151043,29.029,-398.140912,-398.13339,-398.132446,-398.172967,9
125945,CC1CCC2=C1N=NO2,4.2366,74.81,-0.2466,-0.0358,0.2108,0.136739,29.294,-417.999179,-417.991368,-417.990424,-418.031566,9
125946,CC1CCC2=C1NN=C2,2.6894,81.33,-0.22,0.0275,0.2474,0.163316,29.914,-382.105046,-382.097392,-382.096448,-382.137141,9
125947,CC1CCC2=C1NN=N2,4.7619,77.55,-0.2352,0.0028,0.2379,0.151052,29.023,-398.140596,-398.133086,-398.132142,-398.172639,9
125948,CC1CCC2=C1ON=C2,3.4676,77.77,-0.2379,-0.0052,0.2327,0.150118,28.93,-401.956359,-401.948857,-401.947912,-401.988439,9
125949,CC1CCC2=C1ON=N2,4.3031,75.01,-0.2459,-0.0354,0.2105,0.136758,29.304,-417.999168,-417.991329,-417.990384,-418.031585,9
125950,CC1CCC2=CC=NN12,2.7986,81.7,-0.2278,0.0335,0.2613,0.163195,29.315,-382.115049,-382.107541,-382.106597,-382.147027,9
125951,CC1CCC2=CN=NN12,5.2195,77.23,-0.2447,0.0119,0.2566,0.151192,28.369,-398.149405,-398.142031,-398.141087,-398.181317,9
125952,CC1CCC2=CNN=C12,1.8919,81.52,-0.2273,0.0229,0.2502,0.163059,30.123,-382.107618,-382.099967,-382.099023,-382.13961,9
125953,CC1CCC2=CON=C12,3.3388,77.32,-0.25,-0.0081,0.2419,0.149995,29.04,-401.958447,-401.951001,-401.950057,-401.990341,9
125954,CC1CCC2=NC=NN12,3.718,76.71,-0.2468,0.0209,0.2677,0.15183,28.124,-398.17709,-398.169742,-398.168798,-398.209029,9
125955,CC1CCC2=NNC=C12,1.9601,81.41,-0.2275,0.0229,0.2505,0.163043,30.118,-382.107416,-382.099787,-382.098842,-382.139381,9
125956,CC1CCC2=NNN=C12,0.8993,77.27,-0.2454,-0.0032,0.2422,0.151458,28.985,-398.148785,-398.14129,-398.140346,-398.180737,9
125957,CC1CCC2=NOC=C12,3.53,77.19,-0.2501,-0.0083,0.2418,0.149972,29.04,-401.958241,-401.950819,-401.949875,-401.990105,9
125958,CC1CCC2=NON=C12,4.523,73.46,-0.2861,-0.0406,0.2455,0.137711,28.346,-417.984116,-417.976763,-417.975819,-418.015978,9
125959,CC1CCN2N=CC=C12,2.9908,81.68,-0.2285,0.0314,0.2599,0.163285,29.279,-382.111696,-382.104172,-382.103228,-382.143699,9
125960,CC1CCN2N=CN=C12,3.6351,76.82,-0.2474,0.019,0.2664,0.151955,28.083,-398.17406,-398.166682,-398.165737,-398.206041,9
125961,CC1CCN2N=NC=C12,5.3837,77.24,-0.2455,0.0099,0.2554,0.151272,28.348,-398.146104,-398.138708,-398.137764,-398.178055,9
125962,CC1CN1C1=CC=NN1,3.3113,78.8,-0.2073,0.0321,0.2394,0.149614,30.557,-398.121253,-398.113173,-398.112228,-398.154309,9
125963,CC1CN1C1=CC=NO1,3.6736,76.43,-0.2185,0.0047,0.2232,0.136379,29.498,-417.976091,-417.968155,-417.967211,-418.009341,9
125964,CC1CN1C1=CN=NN1,5.5765,75.38,-0.2185,0.0122,0.2307,0.137422,29.587,-414.155182,-414.147241,-414.146297,-414.18826,9
125965,CC1CN1C1=CN=NO1,5.1278,73.29,-0.2331,-0.0224,0.2107,0.123754,29.204,-434.017847,-434.009902,-434.008957,-434.050951,9
125966,CC1CN1C1=CNN=C1,2.4053,78.43,-0.1981,0.0246,0.2227,0.149475,30.63,-398.115615,-398.10751,-398.106566,-398.148774,9
125967,CC1CN1C1=CNN=N1,3.475,75.0,-0.2151,0.0005,0.2156,0.137493,29.478,-414.157577,-414.149676,-414.148732,-414.190834,9
125968,CC1CN1C1=CON=C1,3.8442,74.7,-0.2163,-0.0085,0.2077,0.136322,29.513,-417.965211,-417.957306,-417.956362,-417.998344,9
125969,CC1CN1C1=CON=N1,3.561,71.49,-0.2312,-0.0377,0.1935,0.123875,28.881,-434.011462,-434.0036,-434.002655,-434.045105,9
125970,CC1CN1C1=NC=NN1,3.0637,74.25,-0.2304,0.0174,0.2478,0.138393,29.153,-414.189275,-414.181402,-414.180457,-414.222425,9
125971,CC1CN1C1=NC=NO1,3.3069,71.57,-0.2448,-0.0084,0.2364,0.125288,28.147,-434.044377,-434.036681,-434.035737,-434.077198,9
125972,CC1CN1C1=NNC=C1,2.1212,78.73,-0.2041,0.0291,0.2332,0.14951,30.664,-398.122864,-398.114788,-398.113844,-398.155874,9
125973,CC1CN1C1=NNC=N1,2.4986,74.59,-0.2129,0.0139,0.2268,0.138209,29.258,-414.186526,-414.178663,-414.177719,-414.219491,9
125974,CC1CN1C1=NNN=C1,1.7067,74.74,-0.2154,0.0019,0.2173,0.138134,29.34,-414.162753,-414.154872,-414.153928,-414.19565,9
125975,CC1CN1C1=NNN=N1,2.4677,70.97,-0.2335,-0.0218,0.2117,0.126097,28.203,-430.204897,-430.197202,-430.196258,-430.237757,9
125976,CC1CN1C1=NOC=C1,3.1107,75.34,-0.2264,-0.0011,0.2253,0.136502,29.491,-417.972806,-417.964947,-417.964003,-418.005639,9
125977,CC1CN1C1=NOC=N1,2.0949,71.03,-0.2378,-0.0173,0.2205,0.125222,28.194,-434.039436,-434.03176,-434.030816,-434.072214,9
125978,CC1CN1C1=NON=C1,4.2563,71.22,-0.2467,-0.0367,0.21,0.124399,28.546,-433.997843,-433.9901,-433.989156,-434.030728,9
125979,CC1CN1C1=NON=N1,3.9386,67.85,-0.2574,-0.0624,0.195,0.112187,27.777,-450.042833,-450.035199,-450.034255,-450.075598,9
125980,CC1CN2C1=NNC2=O,4.0338,71.22,-0.2168,0.0207,0.2375,0.125996,28.973,-434.07564,-434.067641,-434.066697,-434.108987,9
125981,CC1CN2C1=NOC2=N,4.5933,73.22,-0.2228,-0.0006,0.2223,0.125155,28.894,-434.025268,-434.017497,-434.016553,-434.057916,9
125982,CC1CN2C1=NOC2=O,6.488,67.62,-0.2505,-0.0038,0.2467,0.113205,27.697,-453.931316,-453.92369,-453.922746,-453.964187,9
125983,CC1CN2N=C(C)C=C12,2.747,84.72,-0.2247,0.0376,0.2622,0.160465,31.505,-382.069964,-382.061385,-382.060441,-382.103727,9
125984,CC1CN2N=C(C)N=C12,3.1807,79.82,-0.2408,0.026,0.2669,0.148893,30.448,-398.131319,-398.122881,-398.121937,-398.164999,9
125985,CC1CN2N=C(N)C=C12,2.1762,80.96,-0.1925,0.0367,0.2291,0.149834,31.199,-398.118087,-398.109821,-398.108877,-398.15124,9
125986,CC1CN2N=C(N)N=C12,2.6729,75.92,-0.2049,0.0209,0.2259,0.138484,30.046,-414.182447,-414.174442,-414.173498,-414.215189,9
125987,CC1CN2N=C(O)C=C12,2.75,76.17,-0.2098,0.0295,0.2393,0.1376,29.865,-417.998406,-417.990493,-417.989549,-418.031252,9
125988,CC1CN2N=C(O)N=C12,3.8972,71.59,-0.2263,0.0164,0.2427,0.126214,28.66,-434.06007,-434.052363,-434.051419,-434.092579,9
125989,CC1CN2N=CC(C)=C12,3.0984,83.57,-0.2223,0.0333,0.2556,0.160573,31.392,-382.066702,-382.058068,-382.057123,-382.100843,9
125990,CC1CN2N=CC(N)=C12,3.1772,80.51,-0.1893,0.0365,0.2259,0.149774,31.208,-398.108714,-398.100277,-398.099332,-398.142231,9
125991,CC1CN2N=CC(O)=C12,4.2815,76.13,-0.205,0.0299,0.2349,0.137137,30.299,-417.984543,-417.976304,-417.97536,-418.017846,9
125992,CC1CN2N=CC=C2C1,3.0889,81.88,-0.228,0.0324,0.2604,0.16324,29.261,-382.111853,-382.104373,-382.103428,-382.143817,9
125993,CC1CN2N=CC=C2N1,3.6732,78.11,-0.1967,0.0418,0.2385,0.151704,28.877,-398.151454,-398.144071,-398.143127,-398.183337,9
125994,CC1CN2N=CC=C2O1,3.0586,74.64,-0.2118,0.0349,0.2466,0.138834,28.007,-418.028929,-418.021588,-418.020644,-418.06101,9
125995,CC1CN2N=CN=C2C1,3.8903,76.91,-0.2472,0.0196,0.2668,0.151905,28.05,-398.173856,-398.166553,-398.165609,-398.205748,9
125996,CC1CN2N=CN=C2N1,4.4369,73.12,-0.2155,0.0311,0.2466,0.140361,27.678,-414.216516,-414.209285,-414.208341,-414.248358,9
125997,CC1CN2N=CN=C2O1,4.4706,69.58,-0.234,0.0223,0.2564,0.127575,26.692,-434.092484,-434.085315,-434.084371,-434.124593,9
125998,CC1CN2N=NC(C)=C12,5.1631,79.69,-0.2374,0.0127,0.2501,0.148461,30.563,-398.104411,-398.095984,-398.09504,-398.138043,9
125999,CC1CN2N=NC(N)=C12,4.8577,76.65,-0.2051,0.0143,0.2194,0.137979,30.153,-414.150459,-414.142389,-414.141445,-414.183174,9
126000,CC1CN2N=NC(O)=C12,3.964,72.48,-0.2213,0.0074,0.2287,0.125713,28.897,-434.02981,-434.022112,-434.021168,-434.062161,9
126001,CC1CN2N=NC=C2C1,5.5171,77.47,-0.2452,0.0104,0.2556,0.151194,28.343,-398.146426,-398.139073,-398.138129,-398.17834,9
126002,CC1CN2N=NC=C2N1,6.0184,73.92,-0.2134,0.017,0.2303,0.139596,27.993,-414.185038,-414.177784,-414.176839,-414.216861,9
126003,CC1CN2N=NC=C2O1,5.5762,70.59,-0.2301,0.0087,0.2388,0.12672,27.105,-434.060942,-434.05374,-434.052795,-434.092956,9
126004,CC1CNC2=C1C=NN2,3.1901,77.99,-0.1897,0.0412,0.2309,0.151781,29.641,-398.142113,-398.134489,-398.133545,-398.174151,9
126005,CC1CNC2=C1C=NO2,4.1925,74.72,-0.2034,0.011,0.2145,0.138582,28.646,-417.997113,-417.98969,-417.988746,-418.029049,9
126006,CC1CNC2=C1N=NN2,5.0609,74.65,-0.2033,0.0142,0.2175,0.139399,28.835,-414.176714,-414.169226,-414.168282,-414.208692,9
126007,CC1CNC2=C1N=NO2,4.8778,77.62,-0.2223,-0.0567,0.1656,0.124976,30.554,-434.088544,-434.080092,-434.079148,-434.122013,9
126008,CC1CNC2=C1NN=C2,3.0081,78.22,-0.1853,0.0266,0.2119,0.151885,29.497,-398.138691,-398.131124,-398.130179,-398.170651,9
126009,CC1CNC2=C1NN=N2,5.0276,74.51,-0.1987,0.0023,0.201,0.139694,28.532,-414.176349,-414.16895,-414.168006,-414.208217,9
126010,CC1CNC2=C1ON=C2,3.8142,74.75,-0.2023,-0.0063,0.196,0.138687,28.443,-417.988566,-417.981177,-417.980233,-418.020501,9
126011,CC1CNC2=C1ON=N2,4.8332,71.63,-0.2123,-0.036,0.1763,0.125813,28.315,-434.031294,-434.023832,-434.022887,-434.063289,9
126012,CC1CNC2=CC=NN12,3.3804,78.34,-0.1973,0.0411,0.2384,0.1517,28.956,-398.152604,-398.145173,-398.144229,-398.184462,9
126013,CC1CNC2=CN=NN12,5.738,74.08,-0.2138,0.017,0.2308,0.139633,28.045,-414.185943,-414.178642,-414.177697,-414.217736,9
126014,CC1CNC2=CNN=C12,2.0349,78.45,-0.1868,0.0273,0.2141,0.151522,29.918,-398.143429,-398.135785,-398.13484,-398.175367,9
126015,CC1CNC2=CON=C12,3.8777,74.41,-0.208,-0.0022,0.2058,0.138592,28.685,-417.994827,-417.987468,-417.986524,-418.026604,9
126016,CC1CNC2=NC=NN12,4.1946,72.83,-0.2155,0.0312,0.2467,0.140393,27.735,-414.216805,-414.20955,-414.208605,-414.248644,9
126017,CC1CNC2=NNC=C12,2.1206,78.17,-0.1901,0.0308,0.2209,0.151534,29.932,-398.148426,-398.140767,-398.139823,-398.180365,9
126018,CC1CNC2=NNN=C12,1.799,74.25,-0.2045,0.004,0.2084,0.139828,28.887,-414.188076,-414.180522,-414.179578,-414.220021,9
126019,CC1CNC2=NOC=C12,4.1302,74.09,-0.2204,0.0043,0.2247,0.138721,28.643,-418.001434,-417.994091,-417.993147,-418.033187,9
126020,CC1CNC2=NON=C12,5.3663,70.58,-0.2354,-0.0285,0.2068,0.126371,28.043,-434.026139,-434.018844,-434.0179,-434.057906,9
126021,CC1COC2=C1C=NN2,2.5248,73.63,-0.2027,0.0392,0.2419,0.139112,28.672,-418.018434,-418.010889,-418.009945,-418.05081,9
126022,CC1COC2=C1C=NO2,4.5992,70.12,-0.2205,0.0056,0.226,0.12599,27.547,-437.871471,-437.864082,-437.863138,-437.904433,9
126023,CC1COC2=C1N=NN2,3.9794,70.28,-0.2174,0.0097,0.2271,0.126663,27.88,-434.050978,-434.04353,-434.042585,-434.083643,9
126024,CC1COC2=C1N=NO2,5.0043,73.19,-0.2389,-0.0704,0.1685,0.112493,29.243,-453.964835,-453.956596,-453.955652,-453.998307,9
126025,CC1COC2=C1NN=C2,3.5927,74.22,-0.2002,0.0198,0.22,0.13908,28.65,-418.013566,-418.006055,-418.005111,-418.045718,9
126026,CC1COC2=C1NN=N2,5.9896,70.47,-0.2161,-0.0059,0.2102,0.126924,27.612,-434.050217,-434.04287,-434.041926,-434.082374,9
126027,CC1COC2=C1ON=C2,3.3639,70.84,-0.2171,-0.0132,0.2039,0.125831,27.616,-437.862095,-437.854751,-437.853807,-437.894336,9
126028,CC1COC2=C1ON=N2,5.039,67.71,-0.2279,-0.0441,0.1837,0.112874,27.467,-453.904032,-453.896492,-453.895548,-453.9394,9
126029,CC1COC2=CC=NN12,2.6802,74.17,-0.2129,0.034,0.247,0.138971,27.983,-418.026853,-418.019503,-418.018559,-418.058892,9
126030,CC1COC2=CN=NN12,5.1793,70.05,-0.231,0.0085,0.2395,0.126852,27.071,-434.05859,-434.051365,-434.050421,-434.090588,9
126031,CC1COC2=CNN=C12,0.4951,74.31,-0.2036,0.0205,0.2241,0.138833,28.938,-418.018471,-418.01092,-418.009976,-418.050582,9
126032,CC1COC2=CON=C12,2.9594,70.43,-0.2276,-0.0109,0.2167,0.125866,27.684,-437.868268,-437.860991,-437.860047,-437.900251,9
126033,CC1COC2=NC=NN12,4.3266,68.85,-0.2344,0.0229,0.2573,0.127602,26.687,-434.090019,-434.082742,-434.081798,-434.122901,9
126034,CC1COC2=NNC=C12,3.5036,73.92,-0.2098,0.023,0.2328,0.138995,28.814,-418.023874,-418.016335,-418.015391,-418.056013,9
126035,CC1COC2=NNN=C12,2.0988,70.02,-0.2247,-0.0045,0.2202,0.127249,27.772,-434.061825,-434.054387,-434.053443,-434.094056,9
126036,CC1COC2=NOC=C12,4.9759,69.95,-0.2463,-0.0061,0.2402,0.126104,27.49,-437.874593,-437.867328,-437.866384,-437.906708,9
126037,CC1COC2=NON=C12,5.2604,66.52,-0.2625,-0.0409,0.2216,0.113736,26.857,-453.897199,-453.890006,-453.889062,-453.929319,9
126038,CC1NC1C1=CC=NN1,3.7718,78.73,-0.2257,0.024,0.2497,0.150606,30.11,-398.130807,-398.122857,-398.121912,-398.163713,9
126039,CC1NC1C1=CC=NO1,4.2065,76.78,-0.2419,-0.0121,0.2298,0.137058,29.375,-417.978072,-417.970189,-417.969245,-418.011144,9
126040,CC1NC1C1=CN=NN1,5.8341,75.0,-0.243,-0.0007,0.2423,0.138171,29.341,-414.163009,-414.155082,-414.154138,-414.196226,9
126041,CC1NC1C1=CN=NO1,5.1587,73.31,-0.2567,-0.0378,0.2189,0.124483,28.948,-434.020033,-434.01216,-434.011215,-434.053112,9
126042,CC1NC1C1=CNN=C1,3.4835,78.43,-0.2243,0.0234,0.2477,0.150277,30.417,-398.12529,-398.117201,-398.116256,-398.158599,9
126043,CC1NC1C1=CNN=N1,3.1005,74.61,-0.2392,0.0018,0.2409,0.138153,29.395,-414.164956,-414.15705,-414.156106,-414.198053,9
126044,CC1NC1C1=CON=C1,3.9696,74.19,-0.2444,-0.0093,0.2351,0.137168,29.297,-417.976096,-417.968201,-417.967257,-418.009261,9
126045,CC1NC1C1=CON=N1,3.8379,70.95,-0.2549,-0.037,0.2179,0.124533,28.873,-434.019976,-434.012112,-434.011168,-434.05314,9
126046,CC1NC1C1=NC=NN1,3.6252,74.03,-0.2476,0.0098,0.2574,0.139182,28.896,-414.19495,-414.187173,-414.186229,-414.22777,9
126047,CC1NC1C1=NC=NO1,3.0819,71.84,-0.2652,-0.0268,0.2385,0.125659,28.183,-434.043717,-434.036011,-434.035067,-434.076658,9
126048,CC1NC1C1=NNC=C1,1.0693,78.73,-0.2286,0.024,0.2527,0.150203,30.503,-398.128187,-398.120126,-398.119182,-398.161303,9
126049,CC1NC1C1=NNC=N1,1.7766,74.88,-0.2392,0.0077,0.2469,0.138747,29.189,-414.188782,-414.180926,-414.179981,-414.221873,9
126050,CC1NC1C1=NNN=C1,1.6679,74.4,-0.2443,-0.0021,0.2422,0.138799,29.174,-414.170012,-414.162121,-414.161177,-414.203139,9
126051,CC1NC1C1=NOC=C1,2.2615,74.68,-0.2534,-0.0091,0.2443,0.137071,29.422,-417.978599,-417.970714,-417.96977,-418.011648,9
126052,CC1NC1C1=NOC=N1,2.1938,70.93,-0.2578,-0.0264,0.2314,0.125511,28.238,-434.040698,-434.032979,-434.032035,-434.073804,9
126053,CC1NC1C1=NON=C1,4.2821,70.79,-0.2691,-0.0426,0.2265,0.124949,28.51,-434.003108,-433.995327,-433.994382,-434.036199,9
126054,CC1NC1C1=NON=N1,3.7427,67.89,-0.2722,-0.0698,0.2023,0.112446,27.869,-450.04469,-450.036989,-450.036045,-450.07783,9
126055,CC1NCC2=C1N=NN2,4.4412,74.4,-0.2245,-0.0014,0.2231,0.1393,28.624,-414.175264,-414.167765,-414.16682,-414.207325,9
126056,CC1NCC2=C1N=NO2,3.9185,72.0,-0.2351,-0.0414,0.1937,0.124433,29.183,-434.033191,-434.024986,-434.024042,-434.067315,9
126057,CC1NCC2=C1NN=N2,4.577,74.39,-0.2248,-0.0013,0.2235,0.139335,28.614,-414.17519,-414.167706,-414.166762,-414.207252,9
126058,CC1NCC2=C1ON=N2,3.978,72.12,-0.2346,-0.041,0.1936,0.124637,29.125,-434.032967,-434.024872,-434.023928,-434.06616,9
126059,CC1NCC2=CON=C12,2.7896,73.25,-0.2394,-0.0125,0.2269,0.13868,28.461,-417.992359,-417.984943,-417.983999,-418.024457,9
126060,CC1NCC2=NNN=C12,1.1107,74.11,-0.2219,-0.0073,0.2146,0.139799,28.528,-414.183658,-414.176207,-414.175263,-414.215596,9
126061,CC1NCC2=NOC=C12,2.923,73.19,-0.2399,-0.0127,0.2272,0.138648,28.464,-417.992249,-417.984848,-417.983903,-418.024344,9
126062,CC1NCC2=NON=C12,3.6263,69.56,-0.2536,-0.0455,0.2081,0.126336,27.792,-434.017003,-434.009685,-434.00874,-434.049042,9
126063,CC1OC1C1=CC=NN1,2.7836,75.04,-0.2351,0.0128,0.2479,0.137705,29.417,-418.012396,-418.004516,-418.003572,-418.04528,9
126064,CC1OC1C1=CC=NO1,3.5425,73.0,-0.2529,-0.0241,0.2288,0.124184,28.638,-437.860392,-437.852578,-437.851634,-437.893493,9
126065,CC1OC1C1=CN=NN1,4.7593,71.42,-0.2533,-0.0101,0.2432,0.125262,28.613,-434.044826,-434.036994,-434.03605,-434.077976,9
126066,CC1OC1C1=CN=NO1,4.0277,69.52,-0.2689,-0.0492,0.2197,0.111575,28.23,-453.901506,-453.893699,-453.892755,-453.934608,9
126067,CC1OC1C1=CNN=C1,3.5174,74.81,-0.2338,0.0156,0.2494,0.137517,29.621,-418.008794,-418.000827,-417.999883,-418.041938,9
126068,CC1OC1C1=CNN=N1,3.2436,70.91,-0.2499,-0.0063,0.2436,0.125278,28.649,-434.047312,-434.039508,-434.038563,-434.080358,9
126069,CC1OC1C1=CON=C1,2.8742,70.58,-0.2557,-0.0177,0.2379,0.124289,28.56,-437.858522,-437.85072,-437.849776,-437.891639,9
126070,CC1OC1C1=CON=N1,2.8581,67.34,-0.2671,-0.0454,0.2217,0.111633,28.141,-453.901413,-453.893647,-453.892703,-453.934507,9
126071,CC1OC1C1=NC=NO1,2.3693,68.01,-0.2791,-0.0385,0.2406,0.11274,27.461,-453.924672,-453.917044,-453.9161,-453.957576,9
126072,CC1OC1C1=NNC=C1,3.437,75.57,-0.2376,0.0121,0.2497,0.137377,29.69,-418.009278,-418.001343,-418.000399,-418.042348,9
126073,CC1OC1C1=NNN=C1,1.6535,71.29,-0.2537,-0.0134,0.2403,0.125964,28.376,-434.050453,-434.042684,-434.04174,-434.08352,9
126074,CC1OC1C1=NOC=C1,3.8276,71.51,-0.2643,-0.0202,0.2441,0.124142,28.648,-437.858221,-437.850455,-437.849511,-437.891242,9
126075,CC1OC1C1=NOC=N1,2.3927,67.06,-0.2749,-0.0356,0.2393,0.112675,27.469,-453.922846,-453.915233,-453.914289,-453.955795,9
126076,CC1OC1C1=NON=C1,3.904,67.69,-0.2797,-0.0537,0.226,0.11202,27.736,-453.881787,-453.87412,-453.873176,-453.914848,9
126077,CC1OC1C1=NON=N1,2.8104,64.08,-0.2899,-0.0789,0.211,0.099564,27.132,-469.92571,-469.918101,-469.917157,-469.958743,9
126078,CC1OC2=C(O1)C=NN2,2.7095,67.22,-0.1934,0.0298,0.2232,0.114369,27.638,-453.932181,-453.924894,-453.92395,-453.964025,9
126079,CC1OC2=C(O1)C=NO2,3.7918,64.1,-0.2092,-0.0059,0.2032,0.101101,26.595,-473.781562,-473.774472,-473.773528,-473.813403,9
126080,CC1OC2=C(O1)N=NO2,3.8016,68.63,-0.2232,-0.0875,0.1357,0.087504,28.316,-489.879187,-489.871099,-489.870155,-489.912508,9
126081,CC1OC2=CNN=C2O1,2.037,67.61,-0.2029,0.0226,0.2255,0.1142,27.847,-453.942232,-453.934873,-453.933928,-453.974195,9
126082,CC1OC2=CON=C2O1,3.9261,63.91,-0.2338,-0.0036,0.2301,0.101481,26.351,-473.792902,-473.785949,-473.785005,-473.824707,9
126083,CC1OC2=NNN=C2O1,1.9957,63.81,-0.2219,-0.0078,0.2142,0.102445,26.674,-469.981578,-469.974395,-469.97345,-470.013788,9
126084,CC1OC2=NON=C2O1,5.2375,60.37,-0.2601,-0.0361,0.224,0.089191,25.632,-489.818826,-489.811976,-489.811032,-489.850599,9
126085,CC1OCC2=C1C=NN2,1.3587,74.19,-0.2294,0.0179,0.2474,0.138913,28.495,-418.019993,-418.012453,-418.011509,-418.052285,9
126086,CC1OCC2=C1C=NO2,2.0891,70.58,-0.2465,-0.0167,0.2298,0.125618,27.534,-437.869066,-437.861714,-437.86077,-437.901222,9
126087,CC1OCC2=C1N=NN2,3.514,70.68,-0.2435,-0.0083,0.2353,0.126603,27.614,-434.053671,-434.046281,-434.045337,-434.085849,9
126088,CC1OCC2=C1N=NO2,2.8302,75.16,-0.2422,-0.0716,0.1707,0.111434,29.705,-453.943105,-453.934737,-453.933793,-453.976631,9
126089,CC1OCC2=C1NN=C2,1.5394,74.27,-0.2291,0.0181,0.2472,0.138969,28.481,-418.020043,-418.012514,-418.011569,-418.052326,9
126090,CC1OCC2=C1NN=N2,3.8404,70.66,-0.2436,-0.0081,0.2355,0.126629,27.607,-434.053551,-434.04617,-434.045225,-434.085744,9
126091,CC1OCC2=C1ON=C2,1.8834,70.82,-0.2457,-0.0163,0.2294,0.125707,27.511,-437.869185,-437.861829,-437.860884,-437.901355,9
126092,CC1OCC2=C1ON=N2,2.4703,76.25,-0.2423,-0.0719,0.1705,0.111538,29.655,-453.942786,-453.934392,-453.933447,-453.976315,9
126093,CC1OCC2=CNN=C12,2.8765,74.52,-0.2316,0.0129,0.2445,0.138747,28.629,-418.023547,-418.016011,-418.015067,-418.055849,9
126094,CC1OCC2=CON=C12,2.2313,70.5,-0.2552,-0.0194,0.2358,0.125599,27.585,-437.872556,-437.86521,-437.864266,-437.904745,9
126095,CC1OCC2=NNC=C12,2.9652,74.43,-0.2323,0.0128,0.2451,0.138694,28.646,-418.023466,-418.015924,-418.014979,-418.05581,9
126096,CC1OCC2=NNN=C12,0.8703,70.46,-0.2468,-0.0146,0.2322,0.127071,27.516,-434.062447,-434.055075,-434.05413,-434.09466,9
126097,CC1OCC2=NOC=C12,2.5612,70.4,-0.2563,-0.0197,0.2366,0.125547,27.602,-437.872446,-437.865105,-437.86416,-437.904647,9
126098,CC1OCC2=NON=C12,2.7911,66.84,-0.2747,-0.0534,0.2213,0.113216,26.922,-453.895757,-453.888504,-453.887559,-453.927891,9
126099,CCC#Cc1ccn[nH]1,2.9102,90.4,-0.2206,-0.0107,0.2099,0.137593,31.06,-380.877458,-380.868739,-380.867795,-380.912486,9
126100,CCC#Cc1ccno1,3.7434,87.47,-0.237,-0.0369,0.2001,0.12424,30.06,-400.726419,-400.717874,-400.71693,-400.761352,9
126101,CCC#Cc1cnn[nH]1,5.2628,86.24,-0.2369,-0.0274,0.2095,0.125424,30.047,-396.912948,-396.904391,-396.903447,-396.947913,9
126102,CCC#Cc1cnno1,5.1487,83.62,-0.2533,-0.0574,0.1959,0.111802,29.48,-416.767443,-416.758959,-416.758015,-416.802375,9
126103,CCC#Cc1c[nH]nc1,2.2901,88.58,-0.2142,0.0082,0.2224,0.137535,31.156,-380.875972,-380.867232,-380.866288,-380.911104,9
126104,CCC#Cc1c[nH]nn1,4.2917,84.91,-0.228,-0.0064,0.2216,0.125262,30.14,-396.910506,-396.901952,-396.901008,-396.945515,9
126105,CCC#Cc1cnoc1,3.5091,84.18,-0.2337,-0.0227,0.2111,0.124259,30.154,-400.724741,-400.716173,-400.715229,-400.759743,9
126106,CCC#Cc1conn1,4.2386,81.18,-0.2431,-0.0444,0.1987,0.111558,29.747,-416.765497,-416.756963,-416.756019,-416.800492,9
126107,CCC#Cc1ncno1,3.1591,82.12,-0.2621,-0.0531,0.209,0.112718,28.879,-416.787615,-416.779237,-416.778293,-416.822472,9
126108,CCC#Cc1cc[nH]n1,1.8044,88.89,-0.218,0.0037,0.2217,0.137404,31.172,-380.874671,-380.865951,-380.865006,-380.909759,9
126109,CCC#Cc1nc[nH]n1,1.9059,84.2,-0.2317,-0.0088,0.2229,0.125859,29.907,-396.934423,-396.92589,-396.924945,-396.969428,9
126110,CCC#Cc1cn[nH]n1,0.8677,84.48,-0.2336,-0.0167,0.217,0.126009,29.842,-396.916359,-396.907839,-396.906895,-396.951322,9
126111,CCC#Cc1n[nH]nn1,2.3247,80.42,-0.2513,-0.0332,0.2181,0.113657,28.888,-412.952912,-412.944543,-412.943599,-412.987775,9
126112,CCC#Cc1ccon1,2.9842,84.37,-0.246,-0.0277,0.2182,0.124174,30.15,-400.723389,-400.714838,-400.713893,-400.758354,9
126113,CCC#Cc1ncon1,1.436,79.82,-0.2579,-0.0413,0.2166,0.112651,28.959,-416.785275,-416.77689,-416.775946,-416.820158,9
126114,CCC#Cc1cnon1,4.4564,80.54,-0.2617,-0.0558,0.2059,0.112108,29.209,-416.747671,-416.739261,-416.738317,-416.782518,9
126115,CCC#Cc1nnon1,4.0308,77.03,-0.2738,-0.0763,0.1975,0.099561,28.642,-432.789325,-432.780973,-432.780029,-432.824169,9
126116,CCC(=O)c1ccn[nH]1,2.1563,77.65,-0.2563,-0.0536,0.2028,0.136986,30.604,-418.054407,-418.045864,-418.04492,-418.088466,9
126117,CCC(=O)c1ccno1,0.3977,73.83,-0.266,-0.0726,0.1934,0.123489,29.725,-437.904764,-437.896325,-437.895381,-437.938931,9
126118,CCC(=O)c1cnno1,2.0995,69.8,-0.28,-0.0902,0.1898,0.110878,29.288,-453.943754,-453.93533,-453.934386,-453.977932,9
126119,CCC(=O)c1c[nH]nc1,1.5993,76.2,-0.2426,-0.0325,0.2101,0.137162,30.503,-418.056733,-418.048216,-418.047272,-418.090835,9
126120,CCC(=O)c1c[nH]nn1,2.9026,72.58,-0.2513,-0.0434,0.2079,0.124679,29.69,-434.093397,-434.084982,-434.084037,-434.127527,9
126121,CCC(=O)c1cnoc1,3.1867,71.96,-0.2614,-0.0553,0.2061,0.123648,29.707,-437.903679,-437.895243,-437.894298,-437.937908,9
126122,CCC(=O)c1conn1,0.7286,69.11,-0.2668,-0.0649,0.2019,0.110686,29.591,-453.946604,-453.938111,-453.937167,-453.980774,9
126123,CCC(=O)c1ncno1,1.6893,68.76,-0.2778,-0.088,0.1898,0.111767,28.677,-453.960794,-453.952474,-453.95153,-453.995058,9
126124,CCC(=O)c1cc[nH]n1,4.1498,76.55,-0.2413,-0.0353,0.2061,0.136868,30.695,-418.057523,-418.048959,-418.048015,-418.09178,9
126125,CCC(=O)c1cn[nH]n1,2.7699,72.07,-0.2552,-0.0514,0.2038,0.125373,29.43,-434.097261,-434.088872,-434.087927,-434.131404,9
126126,CCC(=O)c1ccon1,1.3405,71.95,-0.2617,-0.0613,0.2005,0.123523,29.783,-437.903955,-437.895515,-437.894571,-437.938205,9
126127,CCC(=O)c1ncon1,2.0383,67.49,-0.2673,-0.0724,0.1949,0.111846,28.678,-453.961529,-453.953214,-453.95227,-453.995889,9
126128,CCC(=O)c1cnon1,1.6137,68.06,-0.2776,-0.0829,0.1947,0.111335,28.925,-453.926717,-453.918389,-453.917444,-453.960877,9
126129,CCC(=O)c1nnon1,2.8051,64.62,-0.2839,-0.0984,0.1855,0.098535,28.6,-469.964252,-469.955896,-469.954951,-469.998557,9
126130,CCC(=O)n1cccn1,1.3364,77.15,-0.2609,-0.0418,0.2191,0.136698,30.127,-418.064557,-418.0562,-418.055255,-418.098351,9
126131,CCC(=O)n1ccnn1,1.2861,72.42,-0.2747,-0.0622,0.2125,0.124353,29.34,-434.096753,-434.088456,-434.087512,-434.13063,9
126132,CCC(=O)n1cncn1,1.8193,71.82,-0.2842,-0.0571,0.2271,0.125202,28.96,-434.123044,-434.114813,-434.113868,-434.156829,9
126133,CCC(=O)n1cnnc1,4.8474,70.96,-0.2699,-0.0594,0.2105,0.12473,29.28,-434.108975,-434.100702,-434.099757,-434.142722,9
126134,CCC(=O)n1cnnn1,3.529,67.73,-0.2986,-0.0773,0.2213,0.112204,28.467,-450.135351,-450.127141,-450.126197,-450.169205,9
126135,CCC(=O)n1nccn1,2.9675,73.6,-0.281,-0.058,0.2231,0.124813,29.079,-434.098632,-434.090395,-434.089451,-434.132434,9
126136,CCC(=O)n1ncnn1,1.3183,68.76,-0.2924,-0.0793,0.2131,0.112508,28.267,-450.134133,-450.125961,-450.125016,-450.16801,9
126137,CCC(=O)n1nnnn1,4.2612,64.64,-0.3112,-0.0985,0.2128,0.099453,27.803,-466.152249,-466.144084,-466.143139,-466.186225,9
126138,CCC(C)C1=CC=NN1,2.7815,84.79,-0.2301,0.0287,0.2588,0.183946,34.527,-383.304476,-383.295091,-383.294147,-383.339594,9
126139,CCC(C)C1=CC=NO1,3.0227,81.72,-0.2498,-0.0047,0.2451,0.170734,33.521,-403.15854,-403.149333,-403.148389,-403.193339,9
126140,CCC(C)C1=CN=NN1,5.0031,80.71,-0.2481,0.0042,0.2523,0.171973,33.429,-399.340724,-399.331568,-399.330624,-399.375593,9
126141,CCC(C)C1=CN=NO1,4.1854,78.19,-0.2664,-0.0323,0.2341,0.158227,33.071,-419.20063,-419.191448,-419.190504,-419.23537,9
126142,CCC(C)C1=CNN=C1,2.2217,84.45,-0.2317,0.0267,0.2584,0.183954,34.541,-383.301817,-383.292463,-383.291519,-383.336748,9
126143,CCC(C)C1=CNN=N1,3.9019,80.84,-0.2481,0.003,0.2511,0.171856,33.521,-399.341446,-399.332323,-399.331379,-399.376094,9
126144,CCC(C)C1=CON=C1,3.3955,80.33,-0.2526,-0.0071,0.2455,0.170902,33.398,-403.152254,-403.143156,-403.142212,-403.186917,9
126145,CCC(C)C1=CON=N1,3.6986,77.16,-0.2663,-0.0353,0.2309,0.15832,32.953,-419.197243,-419.188185,-419.18724,-419.231774,9
126146,CCC(C)C1=NC=NN1,3.1337,80.26,-0.2529,0.0167,0.2696,0.172735,33.139,-399.369489,-399.360397,-399.359453,-399.40442,9
126147,CCC(C)C1=NC=NO1,2.0953,77.01,-0.2824,-0.0195,0.2629,0.15931,32.354,-419.224067,-419.214982,-419.214038,-419.259153,9
126148,CCC(C)C1=NNC=C1,1.9362,84.8,-0.2388,0.0279,0.2667,0.183772,34.669,-383.304997,-383.29563,-383.294686,-383.339949,9
126149,CCC(C)C1=NNC=N1,2.422,80.34,-0.2559,0.0134,0.2693,0.172397,33.352,-399.368675,-399.359523,-399.358579,-399.403485,9
126150,CCC(C)C1=NNN=C1,0.5648,80.46,-0.2564,0.0008,0.2571,0.172435,33.319,-399.346915,-399.337721,-399.336777,-399.382115,9
126151,CCC(C)C1=NNN=N1,1.8892,76.82,-0.2833,-0.0234,0.2599,0.160236,32.349,-415.388174,-415.379121,-415.378177,-415.423098,9
126152,CCC(C)C1=NOC=C1,2.8332,80.84,-0.2599,-0.0053,0.2546,0.170705,33.574,-403.156428,-403.147241,-403.146296,-403.191198,9
126153,CCC(C)C1=NOC=N1,0.9885,76.43,-0.2892,-0.0208,0.2683,0.159279,32.372,-419.221689,-419.212702,-419.211758,-419.256242,9
126154,CCC(C)C1=NON=C1,3.9293,76.91,-0.296,-0.0401,0.2559,0.158582,32.663,-419.180845,-419.171741,-419.170797,-419.215804,9
126155,CCC(C)C1=NON=N1,3.0169,73.43,-0.3105,-0.0661,0.2444,0.146295,31.991,-435.226043,-435.217087,-435.216143,-435.260669,9
126156,CCC(C)N1C=CC=N1,2.3364,84.95,-0.2349,0.0285,0.2634,0.183708,34.03,-383.302628,-383.29339,-383.292446,-383.337938,9
126157,CCC(C)N1C=CN=N1,4.7213,80.81,-0.2531,0.0072,0.2603,0.171676,33.074,-399.340023,-399.33094,-399.329996,-399.374759,9
126158,CCC(C)N1C=NC=N1,3.5131,80.16,-0.2577,0.0132,0.2709,0.172678,32.641,-399.364856,-399.355916,-399.354971,-399.399314,9
126159,CCC(C)N1C=NN=C1,6.3738,79.55,-0.2449,0.024,0.2689,0.171873,33.071,-399.352751,-399.343635,-399.342691,-399.387583,9
126160,CCC(C)N1C=NN=N1,6.1807,76.33,-0.2773,-0.0087,0.2686,0.159721,32.078,-415.381424,-415.37244,-415.371496,-415.416666,9
126161,CCC(C)N1N=CC=N1,0.7613,81.4,-0.2539,0.0043,0.2581,0.17226,32.8,-399.34778,-399.338721,-399.337777,-399.382647,9
126162,CCC(C)N1N=CN=N1,3.0845,77.03,-0.2834,-0.0183,0.265,0.160166,31.861,-415.387026,-415.378063,-415.377119,-415.422292,9
126163,CCC(C)N1N=NN=N1,5.3111,73.23,-0.3124,-0.0387,0.2737,0.147329,31.247,-431.409276,-431.400369,-431.399425,-431.444234,9
126164,CCC([NH3+])C1=CN=N[N-]1,5.8627,77.28,-0.2455,0.0082,0.2537,0.161362,32.695,-415.388456,-415.379561,-415.378617,-415.422625,9
126165,CCC([NH3+])C1=NC=N[N-]1,3.6691,76.84,-0.2493,0.0167,0.266,0.1622,32.43,-415.417744,-415.408941,-415.407997,-415.451658,9
126166,CCC([NH3+])C1=N[N-]N=N1,6.1973,73.0,-0.2707,-0.0054,0.2653,0.149403,31.771,-431.433733,-431.42501,-431.424066,-431.467664,9
126167,CCC(O)C1=CC=NN1,3.8872,77.81,-0.229,0.0283,0.2573,0.160307,33.259,-419.231566,-419.222442,-419.221498,-419.266341,9
126168,CCC(O)C1=CC=NO1,2.2098,74.52,-0.2606,-0.0161,0.2446,0.147182,32.239,-439.082793,-439.07388,-439.072936,-439.11722,9
126169,CCC(O)C1=CN=NN1,4.3155,73.52,-0.255,-0.0013,0.2536,0.148483,32.003,-435.268016,-435.259205,-435.258261,-435.302266,9
126170,CCC(O)C1=CN=NO1,3.0611,71.13,-0.2766,-0.0431,0.2335,0.134572,31.868,-455.124076,-455.115162,-455.114217,-455.158485,9
126171,CCC(O)C1=CNN=C1,1.4688,77.19,-0.2372,0.0202,0.2575,0.160505,33.184,-419.228735,-419.219717,-419.218773,-419.263278,9
126172,CCC(O)C1=CNN=N1,4.3791,73.91,-0.2564,-0.0094,0.2471,0.148455,32.075,-435.2685,-435.259674,-435.25873,-435.303045,9
126173,CCC(O)C1=CON=C1,2.6814,73.25,-0.2581,-0.0134,0.2447,0.147255,32.15,-439.078175,-439.069328,-439.068384,-439.112584,9
126174,CCC(O)C1=CON=N1,2.6529,70.3,-0.2772,-0.0457,0.2315,0.134737,31.648,-455.122465,-455.113637,-455.112693,-455.156899,9
126175,CCC(O)C1=NC=NO1,1.5761,69.87,-0.29,-0.0292,0.2608,0.135692,31.106,-455.146807,-455.138022,-455.137078,-455.181459,9
126176,CCC(O)C1=NNC=C1,3.8687,77.7,-0.2421,0.0155,0.2576,0.160232,33.386,-419.233097,-419.22399,-419.223046,-419.267767,9
126177,CCC(O)C1=NNC=N1,4.0662,73.37,-0.2551,0.0012,0.2563,0.148779,32.175,-435.295438,-435.286484,-435.28554,-435.329883,9
126178,CCC(O)C1=NNN=C1,1.3882,73.37,-0.2604,-0.0111,0.2492,0.148935,32.028,-435.273237,-435.264337,-435.263393,-435.30797,9
126179,CCC(O)C1=NOC=C1,3.2603,73.9,-0.2647,-0.0168,0.248,0.147046,32.349,-439.082395,-439.07344,-439.072496,-439.116883,9
126180,CCC(O)C1=NOC=N1,2.0106,69.58,-0.276,-0.0315,0.2445,0.135595,31.197,-455.146524,-455.137741,-455.136797,-455.18079,9
126181,CCC(O)C1=NON=C1,2.8765,70.04,-0.2821,-0.0507,0.2314,0.134967,31.421,-455.105275,-455.096455,-455.095511,-455.139779,9
126182,CCC(O)C1=NON=N1,2.1754,66.49,-0.2941,-0.0758,0.2183,0.12253,30.81,-471.148978,-471.140229,-471.139285,-471.183362,9
126183,CCc1c(c(n[nH]1)C)C,2.3386,86.47,-0.2188,0.034,0.2528,0.182406,36.281,-383.31816,-383.307988,-383.307044,-383.353886,9
126184,CCc1c(c(no1)C)C,3.1744,82.95,-0.2366,0.0048,0.2414,0.169511,35.12,-403.17381,-403.163939,-403.162994,-403.209156,9
126185,CCc1c(c(n[nH]1)N)C,2.0713,83.07,-0.1935,0.0384,0.2318,0.171627,36.131,-399.366725,-399.356714,-399.35577,-399.402128,9
126186,CCc1c(c(no1)N)C,3.3161,79.55,-0.224,0.0129,0.2369,0.15895,34.759,-419.223352,-419.213758,-419.212814,-419.258206,9
126187,CCc1c(c(n[nH]1)O)C,2.2545,78.78,-0.2099,0.0329,0.2427,0.159278,34.924,-419.247414,-419.237668,-419.236724,-419.282854,9
126188,CCc1c(c(no1)O)C,2.1129,75.5,-0.24,0.006,0.246,0.146661,33.41,-439.102543,-439.093209,-439.092265,-439.137459,9
126189,CCc1c(cnn1C)C,2.5328,86.42,-0.2178,0.0285,0.2463,0.18249,35.514,-383.308785,-383.298647,-383.297702,-383.344953,9
126190,CCc1cnn(c1C)C,2.5187,86.79,-0.2188,0.0304,0.2492,0.182502,35.484,-383.309539,-383.299476,-383.298531,-383.345604,9
126191,CCc1c(n(nn1)C)C,4.5373,83.0,-0.2335,0.0102,0.2437,0.170575,34.558,-399.350636,-399.340783,-399.339839,-399.386313,9
126192,CCc1c(nnn1C)C,4.6554,82.38,-0.2324,0.0091,0.2415,0.170502,34.6,-399.34975,-399.339829,-399.338885,-399.38545,9
126193,CCc1c([nH]nc1C)C,2.3238,86.08,-0.2194,0.0332,0.2525,0.182397,36.278,-383.317884,-383.307733,-383.306789,-383.353501,9
126194,CCc1c([nH]nc1N)C,2.0719,82.71,-0.1952,0.0379,0.2331,0.171612,36.121,-399.366588,-399.356607,-399.355663,-399.401775,9
126195,CCc1c([nH]nc1O)C,2.2332,78.7,-0.2106,0.0327,0.2434,0.159285,34.939,-419.247694,-419.237981,-419.237037,-419.28292,9
126196,CCc1c(noc1C)C,3.2412,82.3,-0.2371,0.0039,0.2409,0.169472,35.13,-403.173173,-403.163326,-403.162382,-403.2083,9
126197,CCc1c(onc1N)C,3.3588,79.0,-0.2246,0.0119,0.2365,0.158807,34.818,-419.222868,-419.213236,-419.212292,-419.257719,9
126198,CCc1c(onc1O)C,2.1246,75.13,-0.2407,0.0053,0.246,0.146685,33.397,-439.102546,-439.093298,-439.092354,-439.137022,9
126199,CCc1c(cn[nH]1)C#C,2.7198,83.64,-0.2204,0.0041,0.2246,0.136511,32.279,-380.873688,-380.864892,-380.863948,-380.90818,9
126200,CCc1c(cn[nH]1)C#N,4.8488,77.47,-0.2554,-0.0173,0.2381,0.126459,29.881,-396.980555,-396.97215,-396.971206,-397.016436,9
126201,CCc1c(cno1)C#C,2.6152,80.39,-0.2382,-0.0236,0.2147,0.123313,31.252,-400.725278,-400.716705,-400.715761,-400.759188,9
126202,CCc1c(cno1)C#N,2.3207,74.37,-0.2745,-0.0457,0.2288,0.113123,29.024,-416.829651,-416.821461,-416.820517,-416.863428,9
126203,CCc1c(cn[nH]1)C=O,5.2218,77.9,-0.2453,-0.0382,0.2071,0.137078,30.662,-418.051793,-418.043193,-418.042249,-418.086135,9
126204,CCc1c(cno1)C=O,3.4578,74.45,-0.2623,-0.0563,0.2061,0.123696,29.831,-437.903036,-437.894582,-437.893638,-437.937142,9
126205,CCc1c(nn[nH]1)C=O,7.3427,74.26,-0.2523,-0.049,0.2033,0.124563,29.86,-434.082029,-434.073545,-434.072601,-434.116326,9
126206,CCc1c(nno1)C=O,5.3227,71.63,-0.2667,-0.0634,0.2033,0.110529,29.916,-453.941291,-453.932679,-453.931734,-453.975561,9
126207,CCc1cn[nH]c1CC,2.6228,85.56,-0.2225,0.0272,0.2497,0.183744,34.883,-383.308938,-383.299269,-383.298325,-383.344991,9
126208,CCc1cnoc1CC,3.3004,82.18,-0.2407,-0.0032,0.2375,0.170649,33.808,-403.163282,-403.153848,-403.152904,-403.198799,9
126209,CCc1c(nn[nH]1)CC,4.5354,81.98,-0.2378,0.0059,0.2437,0.171629,33.89,-399.348767,-399.339273,-399.338329,-399.38466,9
126210,CCc1c(onn1)CC,4.073,78.89,-0.2542,-0.0294,0.2249,0.158175,33.306,-419.208437,-419.199065,-419.198121,-419.243799,9
126211,CCc1c(cn[nH]1)CO,2.7455,78.49,-0.2251,0.0227,0.2478,0.160441,33.437,-419.228682,-419.219344,-419.2184,-419.264114,9
126212,CCc1c(cno1)CO,4.2432,75.43,-0.246,-0.0047,0.2412,0.147045,32.518,-439.081482,-439.072252,-439.071308,-439.117035,9
126213,CCc1c(nn[nH]1)CO,3.8259,74.29,-0.2442,-0.0012,0.243,0.148626,32.348,-435.269704,-435.260633,-435.259689,-435.304575,9
126214,CCc1c(nno1)CO,2.8192,71.23,-0.2604,-0.037,0.2235,0.134986,31.871,-455.127866,-455.118833,-455.117889,-455.162732,9
126215,CCc1cn[nH]c1CO,3.7165,78.39,-0.2228,0.0261,0.2489,0.160269,33.462,-419.228809,-419.219439,-419.218495,-419.264229,9
126216,CCc1c([nH]nn1)CO,5.4834,74.74,-0.2383,0.0069,0.2452,0.148152,32.492,-435.268159,-435.258948,-435.258003,-435.30343,9
126217,CCc1cnoc1CO,2.1102,74.49,-0.2477,-0.0139,0.2338,0.147414,32.391,-439.081173,-439.072065,-439.071121,-439.116172,9
126218,CCc1c(onn1)CO,2.7212,70.97,-0.2623,-0.0409,0.2215,0.134955,31.831,-455.125177,-455.116166,-455.115222,-455.160017,9
126219,CCc1c(c(n[nH]1)C)N,1.8407,83.16,-0.1984,0.0328,0.2312,0.171348,36.111,-399.361117,-399.350895,-399.349951,-399.397147,9
126220,CCc1c(c(no1)C)N,3.7378,80.16,-0.2068,0.0069,0.2137,0.15861,34.905,-419.216138,-419.206408,-419.205463,-419.251148,9
126221,CCc1c(c(n[nH]1)N)N,2.746,79.53,-0.1843,0.0396,0.2239,0.160812,35.824,-415.409419,-415.399555,-415.398611,-415.44453,9
126222,CCc1c(c(no1)N)N,3.5975,76.48,-0.2113,0.015,0.2263,0.148257,34.319,-435.266431,-435.257053,-435.256109,-435.300847,9
126223,CCc1c(c(n[nH]1)O)N,1.2166,75.07,-0.2093,0.0326,0.2419,0.148454,34.572,-435.29013,-435.280452,-435.279508,-435.32562,9
126224,CCc1c(c(no1)O)N,2.1031,71.97,-0.2252,0.0052,0.2304,0.135672,33.15,-455.144404,-455.135097,-455.134153,-455.179378,9
126225,CCc1c(cnn1C)N,2.1688,83.19,-0.193,0.0291,0.2221,0.171666,35.282,-399.351855,-399.341884,-399.34094,-399.387407,9
126226,CCc1cnn(c1N)C,3.0928,83.22,-0.2009,0.037,0.2379,0.171794,35.201,-399.355109,-399.345253,-399.344309,-399.390436,9
126227,CCc1c(n(nn1)C)N,4.9044,79.85,-0.2139,0.0175,0.2313,0.159691,34.331,-415.395284,-415.385572,-415.384627,-415.430564,9
126228,CCc1c(nnn1C)N,4.1764,79.35,-0.2049,0.0095,0.2144,0.159993,34.188,-415.396663,-415.387075,-415.386131,-415.431383,9
126229,CCc1c(n[nH]c1N)C,2.9462,82.39,-0.1986,0.0411,0.2396,0.171293,36.211,-399.362928,-399.352811,-399.351867,-399.398733,9
126230,CCc1c([nH]nc1N)N,2.9834,79.08,-0.1895,0.0447,0.2342,0.160583,36.027,-415.411777,-415.401855,-415.400911,-415.446909,9
126231,CCc1c([nH]nc1O)N,2.5694,75.17,-0.2006,0.0414,0.242,0.148413,34.748,-435.293317,-435.283778,-435.282834,-435.327885,9
126232,CCc1c(noc1N)C,3.6623,79.09,-0.2064,0.0219,0.2283,0.15855,35.005,-419.222734,-419.213067,-419.212123,-419.25807,9
126233,CCc1c(noc1N)N,3.7727,75.65,-0.2031,0.0312,0.2344,0.14806,34.678,-435.272205,-435.262824,-435.261879,-435.306486,9
126234,CCc1c(onc1O)N,2.7173,71.77,-0.2099,0.026,0.236,0.135853,33.299,-455.152237,-455.143184,-455.14224,-455.186383,9
126235,CCc1c(nn[nH]1)C#C,4.9844,80.09,-0.2346,-0.0093,0.2253,0.124348,31.183,-396.9076,-396.899016,-396.898072,-396.941731,9
126236,CCc1c(nn[nH]1)C#N,6.8054,73.99,-0.2719,-0.0312,0.2407,0.114113,29.0,-413.011802,-413.003606,-413.002662,-413.045733,9
126237,CCc1c(nno1)C#C,4.021,77.22,-0.2484,-0.044,0.2044,0.110691,30.795,-416.765729,-416.757206,-416.756262,-416.799491,9
126238,CCc1c(nno1)C#N,4.3131,71.25,-0.2872,-0.0665,0.2207,0.10022,28.802,-432.867664,-432.859441,-432.858497,-432.90149,9
126239,CCc1c(cn[nH]1)NC,2.7627,83.23,-0.1845,0.0291,0.2135,0.172391,34.583,-399.345056,-399.335486,-399.334541,-399.380398,9
126240,CCc1c(cno1)NC,3.9427,80.07,-0.1998,-0.0014,0.1984,0.159244,33.509,-419.198268,-419.188866,-419.187922,-419.233655,9
126241,CCc1c(nn[nH]1)NC,4.3984,79.81,-0.1953,0.0083,0.2036,0.16037,33.578,-415.387745,-415.378313,-415.377369,-415.422966,9
126242,CCc1c(nno1)NC,4.4015,76.86,-0.2096,-0.0272,0.1824,0.146843,32.9,-435.24523,-435.235839,-435.234895,-435.2808,9
126243,CCc1cn[nH]c1NC,3.6564,83.02,-0.1879,0.0471,0.2351,0.172251,34.821,-399.347226,-399.337582,-399.336638,-399.382388,9
126244,CCc1c([nH]nn1)NC,5.6211,79.6,-0.2016,0.0232,0.2248,0.159986,33.893,-415.386323,-415.376795,-415.375851,-415.421842,9
126245,CCc1cnoc1NC,3.9897,80.24,-0.1998,0.0183,0.2181,0.159186,33.715,-419.206274,-419.19679,-419.195845,-419.241493,9
126246,CCc1c(onn1)NC,5.1954,77.64,-0.2112,-0.0087,0.2025,0.146153,33.797,-435.252677,-435.242989,-435.242045,-435.288625,9
126247,CCc1cn[nH]c1C#C,1.7448,84.86,-0.2271,-0.018,0.2091,0.136514,32.2,-380.870911,-380.86214,-380.861196,-380.905302,9
126248,CCc1cn[nH]c1C#N,2.2079,78.64,-0.2601,-0.0416,0.2185,0.126235,30.011,-396.974241,-396.965805,-396.964861,-397.009308,9
126249,CCc1cn[nH]c1C=O,2.496,78.8,-0.2571,-0.0631,0.194,0.137127,30.529,-418.051062,-418.04249,-418.041546,-418.085836,9
126250,CCc1cn[nH]c1OC,2.6425,78.28,-0.2236,0.0306,0.2541,0.159734,33.372,-419.219523,-419.210077,-419.209133,-419.254882,9
126251,CCc1c([nH]nn1)C#C,3.6881,81.27,-0.2416,-0.033,0.2085,0.124345,31.187,-396.909141,-396.90054,-396.899596,-396.943625,9
126252,CCc1c([nH]nn1)C#N,0.393,75.16,-0.2757,-0.058,0.2178,0.114072,29.042,-413.010475,-413.002274,-413.00133,-413.044323,9
126253,CCc1c([nH]nn1)C=O,2.07,74.83,-0.2728,-0.0763,0.1965,0.124949,29.611,-434.088029,-434.079626,-434.078682,-434.12218,9
126254,CCc1c([nH]nn1)OC,4.6978,74.6,-0.2237,0.0136,0.2374,0.147962,32.327,-435.257173,-435.248083,-435.247139,-435.292043,9
126255,CCc1c(c(n[nH]1)C)O,0.9849,79.7,-0.2007,0.0309,0.2316,0.15884,35.289,-419.239023,-419.229062,-419.228118,-419.274638,9
126256,CCc1c(c(n[nH]1)O)O,1.0723,71.73,-0.1976,0.0314,0.2291,0.135639,34.115,-455.167206,-455.157662,-455.156717,-455.202208,9
126257,CCc1c(cnn1C)O,3.731,79.22,-0.2019,0.0253,0.2273,0.159004,34.417,-419.228249,-419.218542,-419.217598,-419.263426,9
126258,CCc1cnn(c1O)C,2.6319,79.44,-0.2075,0.0407,0.2483,0.15905,34.351,-419.233741,-419.223942,-419.222998,-419.269624,9
126259,CCc1c(n(nn1)C)O,4.1653,75.84,-0.2225,0.0169,0.2395,0.147092,33.386,-435.27243,-435.262899,-435.261955,-435.307709,9
126260,CCc1c(nnn1C)O,3.4249,75.39,-0.2164,0.0045,0.2209,0.147671,33.025,-435.276959,-435.267696,-435.266752,-435.311543,9
126261,CCc1c(n[nH]c1O)C,2.5541,78.14,-0.208,0.0436,0.2516,0.158891,35.161,-419.241611,-419.23186,-419.230916,-419.276646,9
126262,CCc1c(n[nH]c1O)N,2.3411,74.73,-0.1961,0.0456,0.2418,0.148244,34.932,-435.290806,-435.281285,-435.28034,-435.324989,9
126263,CCc1c([nH]nc1O)O,1.7729,70.79,-0.2092,0.0454,0.2546,0.135859,33.763,-455.172031,-455.162735,-455.161791,-455.206382,9
126264,CCc1c(cn[nH]1)OC,1.5674,79.42,-0.2011,0.0261,0.2271,0.159959,33.336,-419.220355,-419.210978,-419.210034,-419.256084,9
126265,CCc1c(cno1)OC,3.1191,76.36,-0.2189,-0.0067,0.2122,0.146802,32.256,-439.072126,-439.06297,-439.062026,-439.107219,9
126266,CCc1c(nn[nH]1)OC,3.2903,75.94,-0.2145,0.0027,0.2172,0.148018,32.247,-435.264354,-435.25515,-435.254206,-435.299777,9
126267,CCc1c(nno1)OC,3.181,73.1,-0.2302,-0.0338,0.1964,0.134481,31.596,-455.120264,-455.111153,-455.110209,-455.155392,9
126268,CCc1cnoc1OC,2.4562,75.91,-0.2196,0.01,0.2296,0.146866,32.29,-439.079234,-439.070016,-439.069072,-439.114563,9
126269,CCc1c(onn1)OC,3.8105,73.24,-0.2319,-0.0209,0.211,0.133895,32.278,-455.123599,-455.11428,-455.113335,-455.158777,9
126270,CCc1cnoc1C#C,3.3631,81.56,-0.2429,-0.0427,0.2002,0.123316,31.074,-400.719424,-400.710862,-400.709917,-400.753641,9
126271,CCc1cnoc1C#N,4.4511,75.11,-0.2782,-0.068,0.2102,0.11299,29.008,-416.819631,-416.811445,-416.810501,-416.853398,9
126272,CCc1cnoc1C=O,5.2244,75.1,-0.2693,-0.0799,0.1895,0.123586,29.781,-437.893145,-437.884679,-437.883734,-437.927526,9
126273,CCc1c(onn1)C#C,3.8809,78.19,-0.257,-0.0623,0.1947,0.110959,30.431,-416.762858,-416.754422,-416.753478,-416.796679,9
126274,CCc1c(onn1)C#N,2.8321,71.88,-0.2926,-0.0888,0.2037,0.10045,28.489,-432.861056,-432.852944,-432.852,-432.89469,9
126275,CCc1c(onn1)C=O,4.261,71.45,-0.2828,-0.0964,0.1864,0.11112,29.211,-453.935415,-453.927032,-453.926088,-453.969455,9
126276,CCc1cnn2c1CC2,2.901,83.64,-0.224,0.034,0.2579,0.161389,30.505,-382.062865,-382.054533,-382.053589,-382.096967,9
126277,CCc1c2n(nn1)CC2,4.8859,79.97,-0.2392,0.0119,0.2511,0.149255,29.695,-398.100467,-398.092292,-398.091347,-398.134527,9
126278,CCC1=CC(=N)C=NO1,1.5155,82.33,-0.2348,-0.0523,0.1825,0.136342,30.636,-417.994673,-417.986407,-417.985463,-418.028064,9
126279,CCC1=CC(=N)N=NN1,5.755,82.28,-0.2193,-0.0507,0.1686,0.13704,31.043,-414.17331,-414.164841,-414.163897,-414.207157,9
126280,CCC1=CC(=N)N=NO1,2.5965,80.12,-0.2431,-0.0792,0.164,0.122656,31.123,-434.031873,-434.023245,-434.022301,-434.065901,9
126281,CCC1=CC(=N)NN=C1,2.278,85.09,-0.2078,-0.048,0.1598,0.149734,31.449,-398.150785,-398.142443,-398.141498,-398.184135,9
126282,CCC1=CC(=N)NN=N1,0.2217,81.6,-0.2321,-0.0666,0.1655,0.137228,30.687,-414.178274,-414.170034,-414.169089,-414.211545,9
126283,CCC1=CC(=N)ON=C1,3.9504,81.21,-0.2358,-0.0696,0.1663,0.136003,30.817,-417.999258,-417.990918,-417.989973,-418.032768,9
126284,CCC1=CC(=N)ON=N1,2.9623,78.2,-0.2558,-0.0922,0.1636,0.123009,30.721,-434.033946,-434.025504,-434.02456,-434.06755,9
126285,CCc1cc(n[nH]1)C#C,3.3415,85.86,-0.2269,-0.0018,0.2251,0.136341,32.286,-380.870685,-380.861898,-380.860954,-380.904976,9
126286,CCc1cc(n[nH]1)C#N,7.0698,79.32,-0.2608,-0.0256,0.2352,0.126245,29.99,-396.976362,-396.967992,-396.967048,-397.010451,9
126287,CCc1cc(no1)C#C,3.1638,81.8,-0.254,-0.0319,0.222,0.123221,31.199,-400.721831,-400.713265,-400.71232,-400.755679,9
126288,CCc1cc(no1)C#N,5.7269,75.58,-0.2811,-0.0575,0.2235,0.112889,29.111,-416.823949,-416.815745,-416.814801,-416.857631,9
126289,CCc1cc(=O)cn[nH]1,5.9071,79.45,-0.222,-0.0351,0.1869,0.137645,30.539,-418.045054,-418.036811,-418.035867,-418.078542,9
126290,CCc1cc(=O)cno1,3.4865,75.93,-0.2464,-0.0639,0.1825,0.123909,29.797,-437.890273,-437.882122,-437.881177,-437.923653,9
126291,CCC1=CC(=O)N=NO1,3.4424,69.06,-0.2535,-0.051,0.2026,0.1051,35.7,-454.020226,-454.008192,-454.007248,-454.065222,9
126292,CCc1cc(=O)[nH]nc1,3.6898,78.81,-0.236,-0.0577,0.1783,0.137869,30.139,-418.057986,-418.049883,-418.048939,-418.091209,9
126293,CCC1=CC(=O)NN=N1,1.8727,75.35,-0.2557,-0.076,0.1796,0.125266,29.446,-434.084231,-434.076205,-434.075261,-434.117412,9
126294,CCc1cc(=O)onc1,5.8904,74.9,-0.2657,-0.0815,0.1842,0.123907,29.783,-437.900406,-437.89225,-437.891306,-437.933794,9
126295,CCC1=CC(=O)ON=N1,4.8615,71.74,-0.275,-0.1031,0.1719,0.11097,29.582,-453.933399,-453.925183,-453.924239,-453.966823,9
126296,CCc1cc(nn1C)C,2.2896,87.44,-0.2236,0.0314,0.255,0.182413,35.627,-383.312232,-383.302166,-383.301222,-383.348112,9
126297,CCc1cc(n[nH]1)C=O,6.0179,79.2,-0.2442,-0.0436,0.2006,0.136734,30.747,-418.047197,-418.038537,-418.037593,-418.081757,9
126298,CCc1cc(no1)C=O,5.4743,74.74,-0.2651,-0.0707,0.1944,0.123292,29.981,-437.895009,-437.88644,-437.885496,-437.929311,9
126299,CCc1cc(n[nH]1)CC,2.3953,86.67,-0.2275,0.0295,0.257,0.183529,35.039,-383.312776,-383.303064,-383.302119,-383.348734,9
126300,CCc1cc(on1)CC,2.9068,83.18,-0.2463,0.0,0.2463,0.17052,33.938,-403.167773,-403.158306,-403.157361,-403.203207,9
126301,CCc1cc(n[nH]1)CO,3.4886,79.31,-0.2356,0.0209,0.2565,0.160305,33.591,-419.233106,-419.223694,-419.22275,-419.269011,9
126302,CCc1cc(no1)CO,2.4725,75.98,-0.2471,-0.0034,0.2437,0.14698,32.659,-439.08488,-439.075648,-439.074703,-439.120027,9
126303,CCc1cc(nn1C)N,2.0687,84.12,-0.1911,0.0339,0.2249,0.171848,35.344,-399.36021,-399.350436,-399.349492,-399.395352,9
126304,CCc1cc(n[nH]1)NC,1.8224,84.04,-0.1859,0.0358,0.2216,0.172202,34.833,-399.354497,-399.344818,-399.343874,-399.390081,9
126305,CCc1cc(no1)NC,3.0781,80.51,-0.2127,0.0091,0.2217,0.159356,33.573,-419.210276,-419.200875,-419.19993,-419.245419,9
126306,CCc1cc(nn1C)O,2.5599,79.52,-0.2082,0.0276,0.2358,0.159541,34.057,-419.240599,-419.231133,-419.230189,-419.275752,9
126307,CCc1cc(n[nH]1)OC,2.1512,79.84,-0.2106,0.0317,0.2423,0.159838,33.583,-419.231219,-419.221832,-419.220888,-419.266199,9
126308,CCc1cc(no1)OC,1.7066,76.38,-0.2427,0.0046,0.2473,0.147042,32.236,-439.086021,-439.076961,-439.076017,-439.120594,9
126309,CCc1ccnn1C=O,4.9262,78.11,-0.2556,-0.0468,0.2087,0.136917,30.191,-418.049686,-418.041387,-418.040443,-418.082946,9
126310,CCC1=CC=NNC1=N,1.3122,84.18,-0.209,-0.0486,0.1603,0.150085,31.238,-398.152807,-398.144609,-398.143665,-398.185689,9
126311,CCc1ccn[nH]c1=O,2.6892,78.64,-0.2353,-0.0576,0.1777,0.138152,29.973,-418.06052,-418.05252,-418.051576,-418.093323,9
126312,CCC1=CC=NOC1=N,3.065,80.16,-0.2374,-0.0704,0.167,0.136363,30.629,-418.000945,-417.992736,-417.991791,-418.034042,9
126313,CCc1ccnoc1=O,4.9275,74.71,-0.265,-0.0819,0.1831,0.124183,29.629,-437.902177,-437.894129,-437.893185,-437.935155,9
126314,CCc1cn(nc1C)C,1.9383,87.5,-0.2191,0.0314,0.2504,0.182326,35.682,-383.31057,-383.300441,-383.299497,-383.346665,9
126315,CCc1cn(nc1N)C,1.7281,84.46,-0.1922,0.0371,0.2293,0.171875,35.253,-399.359334,-399.349537,-399.348593,-399.394871,9
126316,CCc1cn(nc1O)C,2.0802,80.27,-0.2067,0.0313,0.238,0.159531,34.057,-419.240003,-419.230455,-419.229511,-419.275554,9
126317,CCc1cnn(c1)C=O,4.7599,79.86,-0.2564,-0.046,0.2104,0.136592,30.288,-418.049927,-418.041458,-418.040513,-418.083974,9
126318,CCc1cn(nn1)C=O,5.4308,74.72,-0.2691,-0.0671,0.202,0.123984,29.663,-434.083582,-434.07518,-434.074236,-434.117524,9
126319,CCc1cnc(nn1)C,2.267,82.2,-0.2274,-0.0654,0.162,0.147528,31.586,-398.15918,-398.150332,-398.149388,-398.193791,9
126320,CCc1cnc(nn1)N,1.979,80.28,-0.2224,-0.0573,0.1651,0.137218,31.307,-414.220693,-414.212244,-414.211299,-414.254399,9
126321,CCc1cnc(nn1)O,3.6527,74.71,-0.2351,-0.0713,0.1638,0.125199,29.409,-434.09576,-434.087749,-434.086805,-434.129217,9
126322,CCc1cnnn1C=O,5.9945,73.55,-0.271,-0.0685,0.2025,0.124423,29.501,-434.081516,-434.073229,-434.072285,-434.114918,9
126323,CCC1=CN=NNC1=N,1.067,80.06,-0.2331,-0.0671,0.166,0.137669,30.451,-414.177672,-414.169541,-414.168597,-414.210586,9
126324,CCc1cnn[nH]c1=O,1.448,74.61,-0.2577,-0.0764,0.1813,0.125639,29.251,-434.083825,-434.075869,-434.074924,-434.11671,9
126325,CCC1=CN=NOC1=N,2.625,76.63,-0.2591,-0.0928,0.1662,0.123439,30.525,-434.033357,-434.025015,-434.024071,-434.066652,9
126326,CCc1cnnoc1=O,4.2861,71.1,-0.2776,-0.1039,0.1737,0.111254,29.502,-453.932918,-453.924747,-453.923803,-453.96608,9
126327,CCc1c[nH]nc1C#C,2.6893,83.25,-0.2284,-0.0039,0.2245,0.136464,32.263,-380.868875,-380.860182,-380.859238,-380.902642,9
126328,CCc1c[nH]nc1C#N,6.2308,77.17,-0.2622,-0.0275,0.2347,0.126377,29.962,-396.974364,-396.966077,-396.965133,-397.008001,9
126329,CCc1c[nH]nc1C=O,5.4838,77.52,-0.2441,-0.0459,0.1981,0.136904,30.741,-418.043343,-418.034811,-418.033867,-418.077107,9
126330,CCc1c[nH]nc1CC,1.9585,85.16,-0.2282,0.0278,0.256,0.18359,35.017,-383.309049,-383.299411,-383.298467,-383.344865,9
126331,CCc1c[nH]nc1CO,2.9055,77.96,-0.2349,0.0199,0.2548,0.16084,33.389,-419.231716,-419.222647,-419.221703,-419.26584,9
126332,CCc1c[nH]nc1NC,1.5776,82.83,-0.1878,0.0393,0.227,0.172212,34.972,-399.351999,-399.342379,-399.341435,-399.386779,9
126333,CCc1c[nH]nc1OC,1.5705,78.72,-0.2097,0.034,0.2437,0.159978,33.581,-419.229025,-419.219699,-419.218755,-419.263516,9
126334,CCc1c[nH]ncc1=O,4.9452,78.84,-0.2263,-0.0379,0.1884,0.13792,30.398,-418.04485,-418.036722,-418.035778,-418.07779,9
126335,CCC1=CNN=NC1=N,4.7508,80.72,-0.2203,-0.0517,0.1686,0.137438,30.851,-414.172517,-414.164243,-414.163298,-414.205711,9
126336,CCc1conc1C#C,3.2993,78.65,-0.2607,-0.0349,0.2258,0.123374,31.118,-400.716891,-400.708395,-400.70745,-400.75052,9
126337,CCc1conc1C#N,4.983,72.89,-0.2836,-0.0604,0.2232,0.113064,29.033,-416.818714,-416.810576,-416.809631,-416.852188,9
126338,CCc1conc1C=O,2.5039,72.31,-0.2704,-0.0712,0.1991,0.123999,29.734,-437.896394,-437.8881,-437.887156,-437.929732,9
126339,CCc1conc1CC,3.1678,80.88,-0.2482,-0.0034,0.2448,0.170639,33.891,-403.160522,-403.151107,-403.150162,-403.19579,9
126340,CCc1conc1CO,1.9692,73.83,-0.2554,-0.0119,0.2435,0.147752,32.293,-439.082282,-439.073383,-439.072439,-439.116398,9
126341,CCc1conc1NC,3.4611,78.65,-0.2178,0.0116,0.2294,0.159634,33.533,-419.205856,-419.196627,-419.195682,-419.24011,9
126342,CCc1conc1OC,2.0242,74.65,-0.2466,0.0046,0.2511,0.147284,32.14,-439.080928,-439.071941,-439.070997,-439.115169,9
126343,CCC1=CON=CC1=N,0.6941,79.74,-0.2358,-0.0549,0.1809,0.136706,30.463,-417.990763,-417.98262,-417.981675,-418.023744,9
126344,CCc1concc1=O,2.4955,74.22,-0.2511,-0.0676,0.1835,0.124243,29.639,-437.886565,-437.878501,-437.877557,-437.919598,9
126345,CCC1=CON=NC1=N,2.0568,77.05,-0.2453,-0.0803,0.165,0.123142,30.817,-434.02695,-434.018549,-434.017605,-434.060364,9
126346,CCC1=CON=NC1=O,3.8264,69.24,-0.2497,-0.0517,0.198,0.105637,35.319,-454.009531,-453.997546,-453.996602,-454.053627,9
126347,CCC1=NC(=N)C=NN1,4.4719,80.31,-0.2263,-0.0423,0.1839,0.137626,30.714,-414.20322,-414.194768,-414.193824,-414.237413,9
126348,CCC1=NC(=N)C=NO1,1.8858,76.88,-0.2595,-0.0644,0.1951,0.124422,29.695,-434.052774,-434.04453,-434.043586,-434.086755,9
126349,CCC1=NC(=N)N=NN1,5.2458,76.2,-0.2457,-0.0653,0.1804,0.125094,29.933,-430.229921,-430.221672,-430.220728,-430.26364,9
126350,CCC1=NC(=N)N=NO1,1.118,69.76,-0.2633,-0.037,0.2263,0.105349,36.327,-450.200099,-450.187986,-450.187042,-450.242985,9
126351,CCC1=NC(=N)NN=C1,3.3234,80.36,-0.2248,-0.0669,0.1579,0.137295,30.723,-414.199631,-414.191304,-414.19036,-414.233182,9
126352,CCC1=NC(=N)NN=N1,1.7933,76.26,-0.2503,-0.0852,0.1652,0.12489,29.936,-430.229589,-430.221368,-430.220424,-430.263058,9
126353,CCC1=NC(=N)ON=C1,4.0576,76.26,-0.2548,-0.0891,0.1657,0.123587,30.072,-434.048112,-434.039784,-434.03884,-434.082114,9
126354,CCC1=NC(=N)ON=N1,2.497,72.74,-0.2693,-0.1099,0.1594,0.110599,29.973,-450.084099,-450.075666,-450.074722,-450.118329,9
126355,CCc1[nH]nc(n1)C#C,3.2898,80.73,-0.2402,-0.0121,0.228,0.124834,30.997,-396.933089,-396.924524,-396.923579,-396.967381,9
126356,CCc1nc(no1)C#C,1.8871,76.72,-0.2673,-0.0437,0.2235,0.111646,30.037,-416.785464,-416.777036,-416.776092,-416.819632,9
126357,CCc1nc(no1)C#N,5.4265,70.67,-0.3068,-0.0708,0.236,0.101214,28.025,-432.885052,-432.876973,-432.876029,-432.919094,9
126358,CCc1nc(=O)cno1,3.2637,70.65,-0.259,-0.0765,0.1825,0.112028,28.851,-453.950722,-453.942576,-453.941632,-453.984826,9
126359,CCC1=NC(=O)N=NO1,2.6931,64.3,-0.2782,-0.0417,0.2365,0.095023,33.962,-470.108905,-470.0972,-470.096256,-470.15287,9
126360,CCc1cn[nH]c(=O)n1,4.1422,74.34,-0.2547,-0.0767,0.1781,0.125515,29.406,-434.109108,-434.101039,-434.100095,-434.142418,9
126361,CCc1nc(=O)[nH]nn1,1.9747,70.33,-0.2585,-0.0956,0.1628,0.112998,28.692,-450.137581,-450.129591,-450.128647,-450.170834,9
126362,CCc1cnoc(=O)n1,5.7775,70.27,-0.2723,-0.101,0.1713,0.111509,29.055,-453.950609,-453.942475,-453.941531,-453.984237,9
126363,CCc1nc(=O)onn1,4.3377,66.65,-0.281,-0.122,0.159,0.098566,28.862,-469.985126,-469.97689,-469.975946,-470.019155,9
126364,CCc1nc(nn1C)C,2.8582,82.61,-0.2381,0.0195,0.2576,0.171145,34.427,-399.379847,-399.369936,-399.368992,-399.415874,9
126365,CCc1nc(no1)C=O,4.6135,69.58,-0.274,-0.0816,0.1923,0.111796,28.876,-453.960394,-453.951973,-453.951028,-453.994843,9
126366,CCc1[nH]nc(n1)CC,2.6025,81.84,-0.2445,0.0201,0.2646,0.172153,33.761,-399.380358,-399.370853,-399.369908,-399.416429,9
126367,CCc1nc(on1)CC,1.6863,78.22,-0.2739,-0.0134,0.2605,0.159174,32.766,-419.236029,-419.226753,-419.225809,-419.271337,9
126368,CCc1[nH]nc(n1)CO,4.5352,74.23,-0.2511,0.0082,0.2593,0.148972,32.201,-435.300126,-435.291002,-435.290058,-435.335837,9
126369,CCc1nc(no1)CO,3.1361,70.83,-0.277,-0.0243,0.2527,0.135799,31.314,-455.154162,-455.145187,-455.144243,-455.189545,9
126370,CCc1nc(nn1C)N,2.3066,79.36,-0.2025,0.0242,0.2267,0.160805,34.053,-415.430938,-415.42146,-415.420516,-415.465774,9
126371,CCc1[nH]nc(n1)NC,1.7487,79.69,-0.1976,0.028,0.2256,0.160965,33.597,-415.425776,-415.416336,-415.415392,-415.46085,9
126372,CCc1nc(no1)NC,1.7625,75.92,-0.2227,-0.0007,0.222,0.14789,32.607,-435.282891,-435.273581,-435.272637,-435.318174,9
126373,CCc1nc(nn1C)O,3.5427,74.72,-0.2235,0.0156,0.2391,0.14856,32.655,-435.308752,-435.2996,-435.298656,-435.343361,9
126374,CCc1[nH]nc(n1)OC,2.968,75.28,-0.2267,0.0201,0.2468,0.148677,32.088,-435.298601,-435.28952,-435.288576,-435.333351,9
126375,CCc1nc(no1)OC,0.7288,71.61,-0.2564,-0.0107,0.2457,0.135664,30.981,-455.153745,-455.144837,-455.143893,-455.188762,9
126376,CCc1ncc(nn1)C,2.3797,82.3,-0.228,-0.0643,0.1636,0.147466,31.61,-398.159338,-398.150443,-398.149499,-398.194184,9
126377,CCc1ncc(nn1)N,3.1969,80.5,-0.2244,-0.0587,0.1657,0.136975,31.352,-414.215122,-414.206671,-414.205726,-414.248807,9
126378,CCc1ncc(nn1)O,1.155,75.1,-0.2382,-0.0696,0.1687,0.124989,29.568,-434.09533,-434.087295,-434.086351,-434.128732,9
126379,CCc1ncnn1C=O,3.719,72.97,-0.2796,-0.0613,0.2183,0.125365,29.085,-434.11214,-434.103941,-434.102997,-434.14554,9
126380,CCC1=NC=NNC1=N,1.2409,79.82,-0.2249,-0.0625,0.1624,0.137655,30.575,-414.203534,-414.195321,-414.194377,-414.236739,9
126381,CCc1c(=O)[nH]ncn1,1.026,74.37,-0.2464,-0.0734,0.173,0.125719,29.328,-434.108793,-434.100776,-434.099832,-434.141971,9
126382,CCC1=NC=NOC1=N,1.3553,75.41,-0.2584,-0.086,0.1724,0.123976,29.933,-434.051266,-434.043033,-434.042089,-434.08477800000003,9
126383,CCc1c(=O)oncn1,3.2014,70.14,-0.2648,-0.0996,0.1652,0.111791,28.956,-453.949873,-453.941811,-453.940866,-453.983212,9
126384,CCC1=NN(C)C(=N)O1,2.2115,77.68,-0.2039,0.0114,0.2153,0.147268,32.891,-435.291217,-435.281815,-435.28087,-435.326544,9
126385,CCc1[nH]c(=O)n(n1)C,3.1658,75.95,-0.2116,0.0212,0.2328,0.148305,32.794,-435.326121,-435.316881,-435.315937,-435.360726,9
126386,CCc1nn(c(=O)o1)C,2.934,72.24,-0.2332,0.0051,0.2383,0.135768,31.453,-455.20077,-455.191774,-455.19083,-455.235212,9
126387,CCc1cc(n(n1)C)C,2.3468,87.72,-0.2234,0.0324,0.2559,0.182255,35.663,-383.313037,-383.302881,-383.301937,-383.349548,9
126388,CCc1nc(n(n1)C)C,2.9422,83.03,-0.2385,0.0178,0.2563,0.171021,34.456,-399.380601,-399.370626,-399.369682,-399.417125,9
126389,CCc1cc(n(n1)C)N,3.0498,84.18,-0.2013,0.0421,0.2434,0.171619,35.4,-399.358848,-399.348985,-399.348041,-399.394313,9
126390,CCc1nc(n(n1)C)N,3.2845,79.44,-0.217,0.0335,0.2505,0.160537,34.092,-415.430933,-415.421364,-415.42042,-415.465871,9
126391,CCc1cc(n(n1)C)O,2.511,79.85,-0.211,0.0428,0.2538,0.158993,34.507,-419.237342,-419.227582,-419.226637,-419.273109,9
126392,CCc1nc(n(n1)C)O,1.934,75.21,-0.23,0.0322,0.2621,0.14827,32.832,-435.311563,-435.30227,-435.301326,-435.346446,9
126393,CCc1c(cn(n1)C)C,1.9739,87.46,-0.2192,0.0304,0.2496,0.182312,35.697,-383.310447,-383.300281,-383.299337,-383.34665,9
126394,CCc1c(cn(n1)C)N,2.4067,84.59,-0.1881,0.0323,0.2204,0.171402,35.6,-399.3533,-399.343299,-399.342355,-399.388848,9
126395,CCc1c(cn(n1)C)O,0.5247,80.29,-0.2028,0.0272,0.23,0.1589,34.577,-419.230674,-419.220923,-419.219979,-419.266049,9
126396,CCc1c(nn(n1)C)C,0.1181,83.46,-0.2342,0.0084,0.2426,0.170825,34.506,-399.357939,-399.347929,-399.346985,-399.394323,9
126397,CCc1c(nn(n1)C)N,1.173,80.69,-0.2048,0.0126,0.2174,0.160138,34.237,-415.405356,-415.395635,-415.39469,-415.441082,9
126398,CCc1c(nn(n1)C)O,1.1418,76.6,-0.2203,0.0068,0.2271,0.147861,32.972,-435.284526,-435.27513,-435.274186,-435.320154,9
126399,CCc1ccn(n1)C=O,4.266,79.98,-0.2652,-0.0445,0.2206,0.13648,30.362,-418.053502,-418.045064,-418.04412,-418.087547,9
126400,CCc1ncn(n1)C=O,2.5751,74.97,-0.2797,-0.0602,0.2195,0.12505,29.188,-434.114302,-434.106022,-434.105078,-434.148157,9
126401,CCc1cnn(n1)C=O,4.0581,76.07,-0.2791,-0.0632,0.2159,0.124945,29.179,-434.094748,-434.086446,-434.085502,-434.128843,9
126402,CCc1nnn(n1)C=O,3.6773,71.33,-0.2943,-0.0857,0.2086,0.112465,28.493,-450.130919,-450.12266,-450.121716,-450.16495,9
126403,CCc1cc2n(n1)CC2,2.6123,84.89,-0.2263,0.0356,0.262,0.16119,30.645,-382.066031,-382.057665,-382.056721,-382.100271,9
126404,CCc1nc2n(n1)CC2,3.1018,80.09,-0.2425,0.0254,0.2679,0.149673,29.552,-398.127438,-398.119226,-398.118282,-398.161448,9
126405,CCc1[nH]c(nn1)CC,5.3965,82.37,-0.2382,0.0249,0.2631,0.17158,34.075,-399.370702,-399.36116,-399.360216,-399.40621,9
126406,CCc1nnc(o1)CC,3.6437,78.34,-0.2596,-0.0001,0.2595,0.159095,32.799,-419.245944,-419.236658,-419.235714,-419.281263,9
126407,CCc1cc([nH]n1)C#C,1.3186,87.12,-0.2301,-0.018,0.2121,0.136321,32.315,-380.873053,-380.864265,-380.863321,-380.907307,9
126408,CCc1cc([nH]n1)C#N,2.679,80.47,-0.2635,-0.0427,0.2208,0.126127,30.102,-396.976058,-396.967667,-396.966723,-397.01008,9
126409,CCC1=NNC(=N)C=C1,2.4167,85.57,-0.2064,-0.048,0.1584,0.149458,31.622,-398.151996,-398.143644,-398.1427,-398.185229,9
126410,CCC1=NNC(=N)C=N1,1.1208,81.66,-0.2196,-0.0711,0.1485,0.137578,30.694,-414.201745,-414.193499,-414.192555,-414.23503,9
126411,CCC1=NNC(=N)N=C1,3.3643,81.29,-0.2188,-0.0729,0.1459,0.137741,30.529,-414.203269,-414.194993,-414.194049,-414.236872,9
126412,CCc1ccc(=O)[nH]n1,3.6147,79.25,-0.2333,-0.0583,0.1751,0.137596,30.302,-418.058774,-418.050668,-418.049724,-418.09187,9
126413,CCc1ncc(=O)[nH]n1,2.3368,75.3,-0.2467,-0.0799,0.1668,0.125531,29.501,-434.104724,-434.096716,-434.095771,-434.137773,9
126414,CCc1n[nH]c(=O)n1C,3.2383,73.99,-0.2147,0.0263,0.241,0.14834,32.842,-435.324573,-435.315323,-435.314379,-435.358892,9
126415,CCc1cnc(=O)[nH]n1,4.7621,74.94,-0.2519,-0.0818,0.1701,0.125609,29.358,-434.105412,-434.097371,-434.096427,-434.13875,9
126416,CCc1c(c([nH]n1)C)C,2.3722,86.39,-0.2193,0.0328,0.252,0.182383,36.272,-383.317705,-383.307491,-383.306547,-383.353632,9
126417,CCc1c(c([nH]n1)C)N,1.5627,82.87,-0.207,0.0327,0.2397,0.171596,35.943,-399.360807,-399.350809,-399.349865,-399.396041,9
126418,CCc1c(c([nH]n1)C)O,1.1041,79.51,-0.2029,0.0294,0.2323,0.158771,35.299,-419.238992,-419.229021,-419.228077,-419.274427,9
126419,CCc1cc([nH]n1)C=O,2.2352,80.26,-0.2572,-0.0635,0.1937,0.136936,30.642,-418.054027,-418.045436,-418.044492,-418.088511,9
126420,CCc1cc([nH]n1)CO,1.8352,79.33,-0.2344,0.0186,0.2531,0.160453,33.407,-419.233644,-419.224372,-419.223428,-419.268886,9
126421,CCc1nc([nH]n1)CO,3.3245,74.6,-0.2437,0.0227,0.2663,0.148472,32.521,-435.299895,-435.29052,-435.289576,-435.336294,9
126422,CCc1c(c([nH]n1)N)C,2.9708,82.79,-0.2002,0.0399,0.2401,0.171477,36.129,-399.362694,-399.35263,-399.351686,-399.398014,9
126423,CCc1c(c([nH]n1)N)N,2.0866,79.15,-0.1955,0.0437,0.2392,0.161129,35.464,-415.407528,-415.397912,-415.396968,-415.442045,9
126424,CCc1c(c([nH]n1)N)O,2.0113,75.59,-0.1975,0.0378,0.2353,0.148109,34.919,-435.283289,-435.273623,-435.272679,-435.317837,9
126425,CCc1cc([nH]n1)NC,3.3054,83.57,-0.1951,0.043,0.2381,0.17205,34.979,-399.351817,-399.342165,-399.34122,-399.386979,9
126426,CCc1nc([nH]n1)NC,3.7506,79.55,-0.2098,0.0418,0.2516,0.160794,33.754,-415.424013,-415.414547,-415.413603,-415.458894,9
126427,CCc1c(c([nH]n1)O)C,2.5919,78.24,-0.2078,0.0432,0.2511,0.158915,35.161,-419.241237,-419.231437,-419.230493,-419.276226,9
126428,CCc1c(c([nH]n1)O)N,2.032,74.5,-0.2071,0.043,0.2501,0.148886,34.087,-435.287292,-435.278038,-435.277094,-435.321679,9
126429,CCc1c(c([nH]n1)O)O,2.1835,71.03,-0.2057,0.0402,0.2459,0.135841,33.754,-455.160856,-455.151627,-455.150683,-455.194818,9
126430,CCc1cc([nH]n1)OC,2.8434,79.1,-0.2117,0.0426,0.2543,0.159743,33.603,-419.227404,-419.218044,-419.2171,-419.262346,9
126431,CCc1c(c[nH]n1)C#C,1.8575,83.32,-0.2234,0.0027,0.2261,0.136374,32.427,-380.873723,-380.864983,-380.864038,-380.907571,9
126432,CCc1c(c[nH]n1)C#N,4.3378,77.29,-0.2605,-0.02,0.2405,0.126424,30.0,-396.98028,-396.971992,-396.971048,-397.013892,9
126433,CCc1c(c[nH]n1)C=O,2.4986,77.33,-0.2462,-0.0418,0.2043,0.13709,30.697,-418.052122,-418.043594,-418.04265,-418.085965,9
126434,CCc1c(c[nH]n1)CO,1.8623,78.03,-0.2266,0.0319,0.2585,0.15988,33.798,-419.228803,-419.219307,-419.218363,-419.264522,9
126435,CCc1c(c[nH]n1)NC,2.2869,82.77,-0.1861,0.0348,0.2209,0.172197,34.878,-399.34695,-399.337412,-399.336468,-399.381677,9
126436,CCc1c(c[nH]n1)OC,3.026,78.81,-0.2064,0.0303,0.2367,0.159784,33.626,-419.221468,-419.212169,-419.211225,-419.256027,9
126437,CCc1c(=O)cc[nH]n1,4.7993,78.82,-0.2234,-0.0309,0.1925,0.137415,30.658,-418.047425,-418.039209,-418.038265,-418.080727,9
126438,CCC1=NNC=NC1=N,3.8964,79.53,-0.2262,-0.0346,0.1916,0.138016,30.565,-414.208134,-414.199896,-414.198952,-414.241449,9
126439,CCc1c(n[nH]n1)C#C,0.6296,79.07,-0.2423,-0.022,0.2203,0.124928,31.01,-396.913133,-396.904607,-396.903662,-396.947122,9
126440,CCc1c(n[nH]n1)C#N,4.0103,73.19,-0.28,-0.0464,0.2336,0.114677,28.793,-413.016569,-413.008404,-413.00746,-413.05091,9
126441,CCc1c(n[nH]n1)C=O,3.3928,73.23,-0.2572,-0.0607,0.1964,0.125347,29.533,-434.087049,-434.078659,-434.077715,-434.121046,9
126442,CCc1c(n[nH]n1)CC,0.5289,80.96,-0.2466,0.0029,0.2495,0.172257,33.704,-399.354648,-399.345228,-399.344284,-399.390421,9
126443,CCc1c(n[nH]n1)CO,1.0473,73.8,-0.2548,-0.0037,0.251,0.149251,32.213,-435.276152,-435.267217,-435.266273,-435.310359,9
126444,CCc1c(n[nH]n1)NC,1.4374,78.8,-0.2012,0.0133,0.2145,0.160664,33.791,-415.396618,-415.387125,-415.386181,-415.431688,9
126445,CCc1c(n[nH]n1)OC,1.051,74.76,-0.2241,0.0072,0.2313,0.148384,32.401,-435.271996,-435.262812,-435.261868,-435.306624,9
126446,CCC1=NNN=CC1=N,1.7968,81.1,-0.2203,-0.0401,0.1802,0.137635,30.719,-414.178951,-414.170679,-414.169735,-414.212246,9
126447,CCC1=NNN=NC1=N,2.7469,76.7,-0.242,-0.0628,0.1792,0.125057,30.018,-430.205283,-430.197027,-430.196083,-430.239008,9
126448,CCc1cc(on1)C#C,2.9006,83.46,-0.2474,-0.0423,0.205,0.12321,31.172,-400.722171,-400.713623,-400.712679,-400.756018,9
126449,CCc1cc(on1)C#N,4.6349,76.66,-0.2844,-0.0688,0.2156,0.112835,29.118,-416.822035,-416.813841,-416.812897,-416.855718,9
126450,CCC1=NOC(=N)C=C1,3.6602,81.41,-0.2361,-0.0689,0.1673,0.135831,30.98,-418.000933,-417.992614,-417.99167,-418.034239,9
126451,CCC1=NOC(=N)C=N1,1.5998,77.12,-0.2567,-0.0898,0.1669,0.123882,30.082,-434.048727,-434.040508,-434.039563,-434.082093,9
126452,CCC1=NOC(=N)N1C,3.962,75.63,-0.2161,0.0135,0.2296,0.147189,32.889,-435.274074,-435.264767,-435.263823,-435.30893,9
126453,CCC1=NOC(=N)N=C1,4.3955,76.96,-0.2538,-0.0931,0.1607,0.123722,30.043,-434.044844,-434.036541,-434.035597,-434.07908,9
126454,CCc1nc(on1)C#C,1.4378,78.1,-0.2721,-0.0589,0.2132,0.11171,29.968,-416.784914,-416.776559,-416.775615,-416.818555,9
126455,CCc1nc(on1)C#N,3.4985,71.76,-0.3089,-0.0875,0.2214,0.101156,28.064,-432.881302,-432.873274,-432.87233,-432.914784,9
126456,CCc1ccc(=O)on1,5.4642,75.17,-0.265,-0.0821,0.1829,0.123706,29.948,-437.901374,-437.893242,-437.892298,-437.934526,9
126457,CCc1ncc(=O)on1,3.4762,71.09,-0.2653,-0.1055,0.1598,0.111688,29.108,-453.946216,-453.938173,-453.937228,-453.979411,9
126458,CCc1noc(=O)n1C,5.7281,70.24,-0.2465,0.0047,0.2512,0.13551,31.543,-455.181196,-455.172238,-455.171294,-455.215349,9
126459,CCc1cnc(=O)on1,5.8646,70.75,-0.2731,-0.1059,0.1671,0.111637,29.033,-453.946685,-453.938576,-453.937632,-453.980406,9
126460,CCc1c(c(on1)C)C,3.1916,82.58,-0.2369,0.0035,0.2404,0.169443,35.143,-403.173012,-403.163072,-403.162128,-403.20845,9
126461,CCc1c(c(on1)C)N,3.7506,79.74,-0.2081,0.0057,0.2139,0.158497,34.955,-419.21558,-419.205781,-419.204837,-419.250573,9
126462,CCc1cc(on1)C=O,4.9398,76.1,-0.2718,-0.0808,0.191,0.123466,29.866,-437.897008,-437.888536,-437.887592,-437.931094,9
126463,CCc1nc(on1)C=O,3.2276,70.75,-0.288,-0.0979,0.1901,0.111889,28.822,-453.959774,-453.951449,-453.950505,-453.993724,9
126464,CCc1nc(on1)CN,2.2129,74.3,-0.2486,-0.0149,0.2337,0.148177,32.307,-435.274302,-435.265096,-435.264152,-435.309433,9
126465,CCc1cc(on1)CO,2.1578,75.34,-0.2525,-0.0076,0.245,0.147076,32.581,-439.085316,-439.076158,-439.075213,-439.120436,9
126466,CCc1nc(on1)CO,1.3026,70.66,-0.2781,-0.0244,0.2537,0.1354,31.55,-455.154048,-455.144965,-455.14402,-455.18909,9
126467,CCc1c(c(on1)N)C,3.5787,79.22,-0.2063,0.0203,0.2266,0.158557,35.057,-419.222268,-419.212521,-419.211577,-419.257214,9
126468,CCc1c(c(on1)N)N,3.4429,75.84,-0.2045,0.0207,0.2252,0.148063,34.461,-435.265991,-435.256642,-435.255698,-435.30029,9
126469,CCc1cc(on1)NC,3.6946,81.25,-0.2026,0.0233,0.226,0.159063,33.952,-419.211251,-419.201741,-419.200797,-419.2463,9
126470,CCc1nc(on1)NC,3.0038,76.34,-0.2279,0.0157,0.2436,0.147874,32.677,-435.285525,-435.276191,-435.275247,-435.320436,9
126471,CCc1noc(=NC)o1,2.3049,74.08,-0.238,-0.0008,0.2373,0.13417,31.85,-455.140288,-455.130945,-455.13,-455.17719,9
126472,CCc1cc(on1)OC,1.9132,76.57,-0.2248,0.0143,0.2391,0.146734,32.445,-439.083927,-439.074749,-439.073805,-439.118755,9
126473,CCc1nc(on1)OC,1.5915,71.71,-0.2569,0.0027,0.2596,0.135537,31.119,-455.153531,-455.144608,-455.143664,-455.187967,9
126474,CCc1c(con1)C#C,2.406,78.86,-0.2445,-0.0254,0.2191,0.123309,31.304,-400.723077,-400.714554,-400.71361,-400.756648,9
126475,CCc1c(con1)C#N,1.2656,73.1,-0.2831,-0.0491,0.234,0.113134,29.077,-416.82697,-416.818834,-416.81789,-416.860409,9
126476,CCc1c(con1)C=O,1.774,72.8,-0.2641,-0.0637,0.2004,0.123669,29.892,-437.899129,-437.890681,-437.889736,-437.932974,9
126477,CCc1c(con1)CO,4.1758,73.94,-0.2477,-0.0001,0.2476,0.147006,32.638,-439.07988,-439.070673,-439.069729,-439.114805,9
126478,CCc1c(con1)NC,3.9404,78.59,-0.2066,0.0042,0.2107,0.159385,33.574,-419.198977,-419.189738,-419.188794,-419.233366,9
126479,CCc1c(con1)OC,3.5857,74.71,-0.2295,-0.0011,0.2284,0.146935,32.307,-439.072747,-439.063737,-439.062793,-439.10707,9
126480,CCC1=NOC=CC1=N,2.225,79.76,-0.238,-0.0455,0.1925,0.136253,30.723,-417.994591,-417.986386,-417.985442,-418.027768,9
126481,CCc1c(=O)ccon1,1.7883,74.27,-0.2475,-0.0609,0.1866,0.1238,29.89,-437.890029,-437.881903,-437.880959,-437.923298,9
126482,CCC1=NOC=NC1=N,0.7284,74.84,-0.2633,-0.0561,0.2072,0.124635,29.676,-434.056761,-434.04865,-434.047706,-434.090074,9
126483,CCc1c(=O)ncon1,2.2634,69.35,-0.2614,-0.0732,0.1883,0.112062,28.868,-453.949178,-453.941143,-453.940199,-453.982581,9
126484,CCc1c(non1)C#C,3.9385,74.88,-0.2751,-0.0592,0.2159,0.111277,30.22,-416.744459,-416.736105,-416.735161,-416.778024,9
126485,CCc1c(non1)C#N,3.0802,69.3,-0.3189,-0.0857,0.2332,0.100768,28.252,-432.843962,-432.835924,-432.834979,-432.877465,9
126486,CCc1c(non1)C=O,4.4292,68.8,-0.2808,-0.0929,0.1879,0.111232,29.121,-453.914936,-453.906539,-453.905595,-453.949002,9
126487,CCc1c(non1)CC,4.038,77.06,-0.2879,-0.035,0.2529,0.158598,32.985,-419.189144,-419.179839,-419.178895,-419.224946,9
126488,CCc1c(non1)CO,2.5414,70.06,-0.2907,-0.0418,0.2488,0.135607,31.453,-455.110079,-455.101294,-455.100349,-455.144178,9
126489,CCc1c(non1)NC,4.8867,74.96,-0.231,-0.0211,0.2099,0.147353,32.839,-435.23341,-435.224206,-435.223262,-435.267813,9
126490,CCc1c(non1)OC,3.6215,71.01,-0.2618,-0.0289,0.2329,0.135038,31.361,-455.107371,-455.098469,-455.097524,-455.14169,9
126491,CCC1=NON=CC1=N,2.0424,76.61,-0.2627,-0.0746,0.1881,0.123566,30.142,-434.004998,-433.996823,-433.995879,-434.038268,9
126492,CCc1c(=O)cnon1,1.0455,71.17,-0.2596,-0.0923,0.1672,0.111087,29.327,-453.896599,-453.888505,-453.88756,-453.929959,9
126493,CCC1=NON=NC1=N,1.8838,72.92,-0.2677,-0.0923,0.1755,0.110668,29.945,-450.03873,-450.030443,-450.029498,-450.072497,9
126494,CCc1c(=O)nnon1,2.7014,67.58,-0.2636,-0.1105,0.1531,0.097895,29.373,-469.927653,-469.91937,-469.918426,-469.961571,9
126495,CCC1CC2=CC=NN12,2.8348,82.45,-0.2327,0.0346,0.2673,0.161493,30.278,-382.066208,-382.058138,-382.057194,-382.099389,9
126496,CCC1CC2=CN=NN12,5.1809,78.37,-0.2491,0.0118,0.2608,0.149383,29.388,-398.100737,-398.09282,-398.091875,-398.133675,9
126497,CCC1CC2=NC=NN12,3.8198,77.52,-0.252,0.0216,0.2737,0.149939,29.166,-398.124944,-398.117005,-398.116061,-398.158149,9
126498,CCC1CN2N=CC=C12,3.1358,82.47,-0.2334,0.0322,0.2656,0.161599,30.204,-382.062438,-382.054337,-382.053393,-382.095683,9
126499,CCC1CN2N=CN=C12,3.6869,77.63,-0.2528,0.02,0.2728,0.150104,29.079,-398.121371,-398.113392,-398.112448,-398.154652,9
126500,CCC1CN2N=NC=C12,5.4266,78.38,-0.25,0.0096,0.2596,0.149493,29.329,-398.096865,-398.088924,-398.08798,-398.129876,9
126501,CCCc1c(cn[nH]1)C,2.7019,85.73,-0.221,0.0293,0.2503,0.183331,35.028,-383.310293,-383.300455,-383.299511,-383.346453,9
126502,CCCc1c(cno1)C,3.2917,82.65,-0.24,-0.0018,0.2382,0.170358,33.923,-403.16439,-403.154849,-403.153905,-403.19994,9
126503,CCCc1c(nn[nH]1)C,4.7342,81.96,-0.2365,0.0069,0.2434,0.171122,34.052,-399.349776,-399.340062,-399.339118,-399.38625,9
126504,CCCc1c(nno1)C,4.2126,79.19,-0.2539,-0.0286,0.2253,0.157764,33.451,-419.209235,-419.199694,-419.19875,-419.244974,9
126505,CCCc1cn[nH]c1C,2.6088,85.6,-0.2219,0.0285,0.2504,0.183345,35.02,-383.310345,-383.300557,-383.299613,-383.346195,9
126506,CCCc1c([nH]nn1)C,4.4437,82.24,-0.2377,0.0056,0.2433,0.171264,34.02,-399.349994,-399.34039,-399.339446,-399.385869,9
126507,CCCc1cnoc1C,3.4057,82.13,-0.2406,-0.0029,0.2377,0.170214,33.958,-403.164263,-403.154705,-403.153761,-403.19998,9
126508,CCCc1c(onn1)C,4.0696,78.93,-0.2543,-0.0296,0.2247,0.157789,33.44,-419.209271,-419.199805,-419.198861,-419.244674,9
126509,CCCc1c(cn[nH]1)N,2.4262,82.45,-0.196,0.0293,0.2253,0.172403,34.872,-399.353109,-399.343364,-399.34242,-399.388921,9
126510,CCCc1c(cno1)N,3.8628,79.62,-0.2082,-0.0004,0.2078,0.159297,33.814,-419.206484,-419.197004,-419.19606,-419.24217,9
126511,CCCc1c(nn[nH]1)N,4.328,78.89,-0.2081,0.0073,0.2154,0.160605,33.679,-415.396335,-415.386955,-415.386011,-415.431625,9
126512,CCCc1c(nno1)N,4.0579,76.01,-0.2262,-0.0291,0.197,0.146976,33.06,-435.253893,-435.244482,-435.243538,-435.289414,9
126513,CCCc1cn[nH]c1N,3.17,82.17,-0.2017,0.0378,0.2395,0.172438,34.884,-399.355504,-399.345891,-399.344947,-399.390737,9
126514,CCCc1c([nH]nn1)N,4.8309,78.89,-0.2169,0.0134,0.2303,0.16024,33.9,-415.39399,-415.384522,-415.383578,-415.429485,9
126515,CCCc1cnoc1N,3.8872,78.78,-0.2095,0.0146,0.2241,0.159376,33.897,-419.213329,-419.203982,-419.203037,-419.248468,9
126516,CCCc1c(onn1)N,4.8708,76.12,-0.222,-0.0139,0.2081,0.146522,33.743,-435.259217,-435.249838,-435.248894,-435.294747,9
126517,CCCc1c(cn[nH]1)O,3.8773,78.68,-0.2056,0.025,0.2306,0.159671,34.074,-419.229457,-419.219958,-419.219014,-419.264948,9
126518,CCCc1c(nn[nH]1)O,3.4278,75.2,-0.2204,0.0009,0.2213,0.148331,32.49,-435.276359,-435.267337,-435.266393,-435.31137,9
126519,CCCc1c(nno1)O,2.9597,72.53,-0.2375,-0.036,0.2014,0.134753,31.871,-455.131852,-455.122891,-455.121947,-455.166663,9
126520,CCCc1cn[nH]c1O,2.79,77.87,-0.2105,0.0406,0.2511,0.15981,33.924,-419.23365,-419.22424,-419.223296,-419.269055,9
126521,CCCc1cc(n[nH]1)C,2.4242,87.0,-0.2265,0.0318,0.2583,0.183199,35.183,-383.313965,-383.304155,-383.303211,-383.349823,9
126522,CCCc1cc(no1)C,2.9267,83.6,-0.2457,0.0014,0.2472,0.170289,34.029,-403.168898,-403.159402,-403.158458,-403.204136,9
126523,CCCc1cc(n[nH]1)N,2.26,83.37,-0.1957,0.0362,0.2319,0.172513,35.017,-399.362288,-399.352734,-399.35179,-399.397576,9
126524,CCCc1cc(no1)N,3.0048,80.07,-0.2252,0.0093,0.2345,0.159716,33.7,-419.218119,-419.208926,-419.207982,-419.252854,9
126525,CCCc1cc(n[nH]1)O,2.5307,78.96,-0.2144,0.0298,0.2441,0.160214,33.728,-419.242704,-419.233479,-419.232534,-419.277787,9
126526,CCCc1cc(no1)O,1.9336,75.77,-0.2454,0.0012,0.2466,0.147449,32.286,-439.096928,-439.088068,-439.087124,-439.13146,9
126527,CCCc1ccnn1C,2.6459,85.97,-0.2267,0.0283,0.255,0.183457,34.341,-383.304532,-383.294914,-383.293969,-383.340247,9
126528,CCCc1cnn(c1)C,2.2111,87.25,-0.2252,0.0266,0.2518,0.183237,34.463,-383.303206,-383.293424,-383.29248,-383.339603,9
126529,CCCc1cn(nn1)C,4.1044,83.47,-0.2428,0.0057,0.2486,0.171283,33.527,-399.34361,-399.334065,-399.333121,-399.379374,9
126530,CCCc1cncnn1,2.7626,80.63,-0.2345,-0.0702,0.1643,0.148677,30.314,-398.148524,-398.14005,-398.139106,-398.183257,9
126531,CCCc1cnncn1,3.4258,80.62,-0.2349,-0.0687,0.1662,0.148775,30.268,-398.14972,-398.14127,-398.140325,-398.184085,9
126532,CCCc1cnnn1C,4.9766,81.82,-0.2435,0.0074,0.2509,0.171468,33.396,-399.342361,-399.332918,-399.331973,-399.377689,9
126533,CCCc1cnnnn1,5.233,76.95,-0.2531,-0.0874,0.1657,0.13504,30.229,-414.14348,-414.134874,-414.13393,-414.178483,9
126534,CCCc1c[nH]nc1C,1.9298,85.33,-0.2266,0.0318,0.2583,0.183209,35.176,-383.310903,-383.301173,-383.300229,-383.346464,9
126535,CCCc1c[nH]nc1N,1.7905,82.06,-0.198,0.0368,0.2348,0.172578,34.973,-399.359327,-399.349854,-399.34891,-399.394037,9
126536,CCCc1c[nH]nc1O,1.8538,78.11,-0.2142,0.0312,0.2454,0.160254,33.776,-419.240269,-419.231065,-419.23012,-419.274907,9
126537,CCCc1conc1C,3.2714,81.21,-0.2484,-0.0005,0.248,0.170265,34.008,-403.162842,-403.153363,-403.152419,-403.198089,9
126538,CCCc1conc1N,3.3979,77.91,-0.2302,0.008,0.2382,0.15983,33.602,-419.212546,-419.203423,-419.202479,-419.246941,9
126539,CCCc1conc1O,2.0706,74.16,-0.2527,0.0006,0.2533,0.147551,32.246,-439.09168,-439.08283,-439.081886,-439.126101,9
126540,CCCc1[nH]nc(n1)C,2.5716,82.29,-0.2438,0.0217,0.2655,0.171831,33.892,-399.381172,-399.371595,-399.370651,-399.417054,9
126541,CCCc1nc(no1)C,1.7197,78.78,-0.2733,-0.0122,0.2611,0.158794,32.888,-419.236906,-419.227541,-419.226596,-419.272522,9
126542,CCCc1[nH]nc(n1)N,2.0872,78.87,-0.2071,0.0262,0.2333,0.161318,33.656,-415.43234,-415.4231,-415.422156,-415.467366,9
126543,CCCc1nc(no1)N,2.0322,75.28,-0.2344,-0.0039,0.2305,0.148303,32.591,-435.288794,-435.279745,-435.278801,-435.323941,9
126544,CCCc1[nH]nc(n1)O,3.5142,74.41,-0.2292,0.0168,0.246,0.149095,32.201,-435.309928,-435.301023,-435.300079,-435.344735,9
126545,CCCc1nc(no1)O,3.4878,71.01,-0.2597,-0.0155,0.2442,0.135968,31.141,-455.163933,-455.155178,-455.154233,-455.19904,9
126546,CCCc1nccnn1,2.2304,81.02,-0.233,-0.0696,0.1634,0.148623,30.337,-398.149956,-398.141514,-398.140569,-398.184269,9
126547,CCCc1ncnn1C,3.3745,81.3,-0.248,0.0148,0.2627,0.172213,33.108,-399.369739,-399.360282,-399.359338,-399.40544,9
126548,CCCc1ncnnn1,3.2304,76.59,-0.251,-0.0888,0.1622,0.136059,29.8,-414.175712,-414.167214,-414.16627,-414.210345,9
126549,CCCc1ccn(n1)C,2.0134,87.4,-0.2288,0.0283,0.257,0.183131,34.557,-383.306183,-383.296395,-383.295451,-383.342662,9
126550,CCCc1ncn(n1)C,2.7209,82.86,-0.2475,0.0154,0.263,0.172018,33.237,-399.371085,-399.361614,-399.36067,-399.406651,9
126551,CCCc1cnn(n1)C,0.4088,83.26,-0.2448,0.0032,0.2479,0.171679,33.282,-399.350499,-399.340823,-399.339879,-399.38803,9
126552,CCCc1nnn(n1)C,2.4053,79.23,-0.2729,-0.0169,0.256,0.159816,32.334,-415.392856,-415.383492,-415.382548,-415.428616,9
126553,CCCc1[nH]c(=O)[nH]n1,3.4185,74.41,-0.219,0.0244,0.2434,0.148617,32.564,-435.325054,-435.315945,-435.315001,-435.360287,9
126554,CCCc1n[nH]c(=O)o1,3.0705,71.32,-0.2429,0.0044,0.2473,0.136237,31.198,-455.199585,-455.190809,-455.189865,-455.234023,9
126555,CCCc1cc([nH]n1)C,2.4087,86.99,-0.2273,0.0297,0.257,0.183103,35.192,-383.313924,-383.304036,-383.303092,-383.350232,9
126556,CCCc1nc([nH]n1)C,2.6897,82.35,-0.2441,0.0172,0.2613,0.171634,33.946,-399.381016,-399.371286,-399.370342,-399.4183,9
126557,CCCc1cc([nH]n1)N,3.1409,83.3,-0.2025,0.0418,0.2442,0.172244,35.13,-399.358992,-399.34934,-399.348395,-399.39431,9
126558,CCCc1nc([nH]n1)N,3.2702,78.78,-0.2198,0.0344,0.2543,0.161107,33.811,-415.430782,-415.421493,-415.420549,-415.465523,9
126559,CCCc1cc([nH]n1)O,2.6162,78.59,-0.2144,0.0436,0.258,0.159825,34.035,-419.23724,-419.227905,-419.226961,-419.272199,9
126560,CCCc1c(c[nH]n1)C,1.9702,85.44,-0.2271,0.0312,0.2583,0.1832,35.188,-383.310741,-383.300965,-383.30002,-383.346522,9
126561,CCCc1c(c[nH]n1)N,2.4958,82.3,-0.1922,0.034,0.2262,0.172378,35.121,-399.353847,-399.344284,-399.34334,-399.388678,9
126562,CCCc1c(c[nH]n1)O,0.4714,78.28,-0.2078,0.0278,0.2356,0.159658,34.17,-419.230989,-419.221544,-419.220599,-419.266165,9
126563,CCCc1c(n[nH]n1)C,0.6308,81.23,-0.2452,0.006,0.2512,0.171808,33.92,-399.356185,-399.346625,-399.345681,-399.391745,9
126564,CCCc1c(n[nH]n1)N,1.4777,78.17,-0.2119,0.0107,0.2226,0.160995,33.82,-415.403722,-415.39438,-415.393435,-415.438627,9
126565,CCCc1c(n[nH]n1)O,0.865,74.33,-0.2296,0.004,0.2336,0.148659,32.604,-435.282728,-435.273685,-435.272741,-435.317434,9
126566,CCCC1=NOC(=N)O1,2.9899,72.43,-0.2508,-0.0046,0.2462,0.135116,31.092,-455.147094,-455.138383,-455.137439,-455.181604,9
126567,CCCc1[nH]c(=O)on1,5.7156,70.77,-0.254,0.0021,0.2561,0.135793,31.272,-455.181507,-455.172727,-455.171783,-455.216223,9
126568,CCCc1noc(=O)o1,4.6374,67.2,-0.2834,-0.0137,0.2697,0.123246,29.866,-475.05416,-475.045677,-475.044732,-475.088471,9
126569,CCCc1cc(on1)C,2.9851,83.28,-0.2465,0.0003,0.2468,0.170167,34.068,-403.168524,-403.158963,-403.158019,-403.203977,9
126570,CCCc1nc(on1)C,1.6698,78.58,-0.2741,-0.0135,0.2606,0.158678,32.934,-419.236949,-419.227528,-419.226583,-419.272439,9
126571,CCCc1cc(on1)N,3.6038,79.97,-0.2132,0.0195,0.2327,0.159398,34.007,-419.218263,-419.208994,-419.20805,-419.253005,9
126572,CCCc1nc(on1)N,2.6741,75.19,-0.2402,0.0107,0.2509,0.148202,32.764,-435.291551,-435.282538,-435.281593,-435.326002,9
126573,CCCc1c(con1)C,3.175,81.35,-0.2489,-0.0007,0.2482,0.170305,34.006,-403.162629,-403.153127,-403.152182,-403.197887,9
126574,CCCc1c(con1)N,3.8233,78.33,-0.2142,0.0026,0.2168,0.159473,33.841,-419.205367,-419.19607,-419.195126,-419.24007,9
126575,CCCc1c(non1)C,4.156,77.49,-0.2871,-0.0323,0.2548,0.158223,33.124,-419.19122,-419.181863,-419.180918,-419.226461,9
126576,CCCc1c(non1)N,4.7532,74.45,-0.2445,-0.0248,0.2198,0.1476,32.861,-435.239742,-435.230689,-435.229745,-435.274203,9
126577,CCCCc1ccn[nH]1,2.8157,85.62,-0.2298,0.0272,0.2571,0.184192,33.868,-383.305763,-383.296353,-383.295409,-383.341814,9
126578,CCCCc1ccno1,3.1055,82.53,-0.2501,-0.0058,0.2443,0.171151,32.792,-403.159239,-403.150097,-403.149153,-403.194549,9
126579,CCCCc1cnn[nH]1,5.0546,81.71,-0.2483,0.0037,0.252,0.172201,32.805,-399.341984,-399.332772,-399.331828,-399.377621,9
126580,CCCCc1cnno1,4.2616,78.99,-0.2672,-0.0334,0.2337,0.15865,32.33,-419.201152,-419.19204,-419.191096,-419.23641,9
126581,CCCCc1c[nH]nc1,2.231,85.18,-0.2312,0.0271,0.2583,0.184234,33.884,-383.302976,-383.293603,-383.292659,-383.338763,9
126582,CCCCc1c[nH]nn1,3.9746,81.77,-0.2481,0.0028,0.2509,0.172058,32.912,-399.342364,-399.333154,-399.33221,-399.37799,9
126583,CCCCc1cnoc1,3.3964,81.27,-0.2527,-0.0077,0.2451,0.171115,32.795,-403.153513,-403.144337,-403.143392,-403.18904,9
126584,CCCCc1conn1,3.707,78.17,-0.2664,-0.036,0.2304,0.158562,32.332,-419.198094,-419.18898,-419.188036,-419.233445,9
126585,CCCCc1[nH]ncn1,3.0984,81.2,-0.2537,0.0158,0.2695,0.173044,32.487,-399.370429,-399.361297,-399.360353,-399.406102,9
126586,CCCCc1ncno1,2.1808,77.87,-0.2829,-0.021,0.2619,0.159713,31.62,-419.224664,-419.215636,-419.214692,-419.26041,9
126587,CCCCc1cc[nH]n1,1.8947,85.53,-0.2381,0.0284,0.2665,0.184138,33.971,-383.305943,-383.296592,-383.295648,-383.341569,9
126588,CCCCc1nc[nH]n1,2.2786,81.28,-0.2547,0.0132,0.2679,0.172852,32.624,-399.369952,-399.360841,-399.359897,-399.40524,9
126589,CCCCc1cn[nH]n1,0.6054,81.24,-0.2564,0.0003,0.2567,0.172838,32.608,-399.347984,-399.338823,-399.337879,-399.383628,9
126590,CCCCc1n[nH]nn1,1.9908,77.56,-0.2834,-0.0233,0.2601,0.160607,31.642,-415.388905,-415.379876,-415.378932,-415.424614,9
126591,CCCCc1ccon1,2.8747,81.61,-0.2602,-0.0051,0.2551,0.171056,32.874,-403.157207,-403.148059,-403.147115,-403.192609,9
126592,CCCCc1ncon1,1.2395,77.39,-0.2879,-0.0218,0.2661,0.159754,31.636,-419.222902,-419.213966,-419.213022,-419.257954,9
126593,CCCCc1cnon1,3.9548,77.75,-0.2961,-0.0403,0.2557,0.158985,31.944,-419.181611,-419.172558,-419.171614,-419.217148,9
126594,CCCCc1nnon1,3.0777,74.33,-0.3118,-0.0674,0.2444,0.146704,31.278,-435.226714,-435.217789,-435.216845,-435.261882,9
126595,CCCCn1cccn1,2.2428,85.8,-0.2355,0.0267,0.2622,0.184217,33.297,-383.301761,-383.292556,-383.291612,-383.337185,9
126596,CCCCn1ccnn1,4.6551,81.6,-0.2539,0.0042,0.2581,0.172152,32.362,-399.338438,-399.329348,-399.328404,-399.373875,9
126597,CCCCn1cncn1,3.4062,81.05,-0.2591,0.012,0.271,0.17296,32.001,-399.364138,-399.355099,-399.354155,-399.399438,9
126598,CCCCn1cnnc1,6.3538,80.39,-0.2462,0.0201,0.2664,0.172089,32.429,-399.351701,-399.342475,-399.341531,-399.388045,9
126599,CCCCn1cnnn1,6.0552,77.22,-0.2791,-0.0117,0.2674,0.160148,31.396,-415.379977,-415.370992,-415.370048,-415.41543,9
126600,CCCCn1nccn1,0.8294,82.11,-0.2547,0.0017,0.2564,0.172571,32.093,-399.346046,-399.336896,-399.335952,-399.383116,9
126601,CCCCn1ncnn1,3.2312,77.91,-0.287,-0.0206,0.2664,0.160691,31.11,-415.385566,-415.376643,-415.375699,-415.420966,9
126602,CCCCn1nnnn1,5.3159,74.08,-0.3152,-0.042,0.2732,0.14775,30.522,-431.407065,-431.398133,-431.397189,-431.443252,9
126603,CCCn1cc(cn1)C,2.1603,87.14,-0.2235,0.0296,0.2531,0.183159,34.558,-383.306851,-383.297098,-383.296154,-383.342957,9
126604,CCCn1cc(nn1)C,4.3507,82.99,-0.2411,0.008,0.2491,0.170975,33.674,-399.346816,-399.337159,-399.336215,-399.383204,9
126605,CCCn1cc(cn1)N,2.5981,83.74,-0.1895,0.0309,0.2205,0.172305,34.459,-399.349434,-399.339905,-399.33896,-399.384796,9
126606,CCCn1cc(nn1)N,4.0654,79.82,-0.2061,0.0094,0.2155,0.16047,33.362,-415.393598,-415.38435,-415.383406,-415.428627,9
126607,CCCn1cc(cn1)O,0.879,79.31,-0.2057,0.0256,0.2314,0.159824,33.42,-419.226535,-419.217288,-419.216344,-419.261543,9
126608,CCCn1cc(nn1)O,3.2837,75.38,-0.2243,0.002,0.2263,0.148208,32.051,-435.273273,-435.264387,-435.263443,-435.308018,9
126609,CCCn1ccc(n1)C,1.8771,87.19,-0.227,0.0313,0.2583,0.183102,34.62,-383.309942,-383.300293,-383.299349,-383.345567,9
126610,CCCn1ccc(n1)N,1.5398,83.91,-0.194,0.0361,0.2301,0.172529,34.32,-399.358185,-399.348859,-399.347914,-399.39309,9
126611,CCCn1ccc(n1)O,2.35,79.3,-0.2116,0.0293,0.2409,0.160283,32.997,-419.238319,-419.229337,-419.228393,-419.272968,9
126612,CCCn1cnc(n1)C,2.8276,82.42,-0.2463,0.018,0.2643,0.17183,33.344,-399.374738,-399.365277,-399.364333,-399.410208,9
126613,CCCn1cnc(n1)N,2.2243,79.15,-0.2075,0.0231,0.2305,0.161393,33.012,-415.425898,-415.416824,-415.41588,-415.460496,9
126614,CCCn1cnc(n1)O,3.0397,74.65,-0.2301,0.0139,0.244,0.149157,31.585,-435.303616,-435.294878,-435.293934,-435.337947,9
126615,CCCn1cn[nH]c1=O,2.7473,73.31,-0.2203,0.018,0.2383,0.149045,31.749,-435.316406,-435.307482,-435.306538,-435.351434,9
126616,CCCN1C=NOC1=N,3.6192,74.81,-0.2221,0.003,0.2251,0.148036,31.747,-435.26513,-435.256312,-435.255368,-435.299728,9
126617,CCCn1cnoc1=O,5.4303,69.76,-0.2525,-0.0066,0.2459,0.136128,30.483,-455.171661,-455.163012,-455.162068,-455.206506,9
126618,CCCn1ncc(n1)C,0.5459,83.31,-0.2424,0.0068,0.2492,0.171624,33.374,-399.354282,-399.3447,-399.343756,-399.390569,9
126619,CCCn1ncc(n1)N,1.1066,80.21,-0.2088,0.0109,0.2197,0.161089,33.097,-415.401439,-415.392274,-415.39133,-415.436429,9
126620,CCCn1ncc(n1)O,1.7931,75.7,-0.2278,0.0031,0.2309,0.148758,31.802,-435.279916,-435.271081,-435.270137,-435.314674,9
126621,CCCn1c(ccn1)C,2.5733,85.89,-0.2266,0.0279,0.2545,0.183376,34.435,-383.308484,-383.298937,-383.297993,-383.343856,9
126622,CCCn1c(ccn1)N,3.2031,82.24,-0.2009,0.0426,0.2436,0.172468,34.266,-399.353948,-399.344547,-399.343602,-399.389019,9
126623,CCCn1c(ccn1)O,2.6524,78.35,-0.2133,0.0411,0.2545,0.159947,33.299,-419.232911,-419.223682,-419.222737,-419.268361,9
126624,CCCn1c(ncn1)C,3.4315,81.12,-0.2475,0.0149,0.2625,0.172104,33.189,-399.373863,-399.364494,-399.36355,-399.409161,9
126625,CCCn1c(ncn1)N,3.7383,77.57,-0.222,0.0277,0.2497,0.161442,32.87,-415.424032,-415.414921,-415.413977,-415.458822,9
126626,CCCn1c(ncn1)O,2.3548,73.68,-0.2365,0.0285,0.265,0.149227,31.575,-435.304508,-435.295715,-435.294771,-435.339131,9
126627,CCCn1c(=O)[nH]cn1,2.4507,74.26,-0.2175,0.0164,0.234,0.149023,31.688,-435.317769,-435.308949,-435.308005,-435.352363,9
126628,CCCN1N=COC1=N,1.396,75.24,-0.2108,0.0045,0.2153,0.148017,31.785,-435.280522,-435.271612,-435.270667,-435.315841,9
126629,CCCn1c(=O)ocn1,2.7368,70.3,-0.2413,-0.003,0.2383,0.136469,30.345,-455.189619,-455.181044,-455.1801,-455.224118,9
126630,CCCn1nc(nn1)C,2.7998,79.02,-0.2719,-0.0142,0.2577,0.159556,32.444,-415.396648,-415.387206,-415.386262,-415.432813,9
126631,CCCn1nc(nn1)N,2.6258,75.91,-0.2287,-0.0101,0.2186,0.149183,32.131,-431.446849,-431.437898,-431.436953,-431.481437,9
126632,CCCn1nc(nn1)O,1.8575,71.53,-0.2554,-0.0204,0.2351,0.136962,30.635,-451.323058,-451.314458,-451.313514,-451.357387,9
126633,CCCn1c(cnn1)C,4.9378,81.63,-0.2431,0.0072,0.2503,0.171359,33.498,-399.345993,-399.336568,-399.335624,-399.381148,9
126634,CCCn1c(cnn1)N,5.3726,78.34,-0.2195,0.0156,0.2352,0.160421,33.318,-415.391047,-415.381763,-415.380819,-415.426012,9
126635,CCCn1c(cnn1)O,4.6125,74.37,-0.2314,0.0159,0.2473,0.147941,32.299,-435.26801,-435.258966,-435.258021,-435.302964,9
126636,CCCN1N=NNC1=N,1.1343,75.55,-0.2144,-0.0132,0.2012,0.148213,32.441,-431.426011,-431.4169,-431.415956,-431.461025,9
126637,CCCn1c(=O)[nH]nn1,0.8262,70.66,-0.2473,-0.0221,0.2253,0.136667,30.818,-451.335696,-451.326943,-451.325999,-451.370557,9
126638,CCCN1N=NOC1=N,2.3598,72.07,-0.2435,-0.0391,0.2043,0.135393,31.136,-451.288727,-451.279932,-451.278988,-451.32361,9
126639,CCCn1c(=O)onn1,3.8706,67.14,-0.2788,-0.05,0.2288,0.123545,29.813,-471.193724,-471.185164,-471.18422,-471.228465,9
126640,CCCN=c1[nH]cno1,3.2869,77.27,-0.2185,0.0011,0.2196,0.147453,32.223,-435.256818,-435.247693,-435.246749,-435.292919,9
126641,CCCN=c1[nH]nn[nH]1,1.3704,76.74,-0.2132,-0.0176,0.1957,0.147639,32.792,-431.415863,-431.406488,-431.405544,-431.451333,9
126642,CCCN=c1ocno1,1.1803,73.53,-0.2472,-0.0161,0.2311,0.134943,30.719,-455.127176,-455.118363,-455.117419,-455.162902,9
126643,CCCN=c1onno1,1.7063,70.26,-0.2723,-0.0679,0.2044,0.12205,30.227,-471.132045,-471.12329,-471.122346,-471.167372,9
126644,CCCNc1ccn[nH]1,3.7943,82.85,-0.1964,0.0418,0.2382,0.17278,33.789,-399.347009,-399.337706,-399.336762,-399.38199,9
126645,CCCNc1ccno1,4.1189,80.92,-0.2044,0.019,0.2235,0.159588,32.837,-419.205417,-419.196241,-419.195297,-419.240756,9
126646,CCCNc1cnn[nH]1,5.9521,79.21,-0.2123,0.0171,0.2294,0.160614,32.81,-415.382968,-415.373832,-415.372888,-415.417851,9
126647,CCCNc1cnno1,5.6088,78.13,-0.2187,-0.0095,0.2092,0.146562,32.962,-435.24945,-435.240067,-435.239123,-435.285064,9
126648,CCCNc1c[nH]nc1,2.6272,82.8,-0.1865,0.0308,0.2173,0.172766,33.774,-399.341399,-399.332103,-399.331159,-399.376535,9
126649,CCCNc1c[nH]nn1,4.1333,79.22,-0.2007,0.0082,0.2088,0.160677,32.723,-415.385571,-415.376466,-415.375522,-415.420524,9
126650,CCCNc1cnoc1,4.3322,78.74,-0.2088,-0.001,0.2078,0.159727,32.561,-419.193236,-419.184218,-419.183273,-419.22802,9
126651,CCCNc1conn1,4.6739,75.55,-0.2183,-0.0297,0.1886,0.14727,31.95,-435.239981,-435.230995,-435.230051,-435.274921,9
126652,CCCNc1[nH]ncn1,4.4711,78.61,-0.2125,0.0381,0.2506,0.16146,32.557,-415.41682,-415.407672,-415.406728,-415.451838,9
126653,CCCNc1ncno1,3.7392,75.95,-0.2306,0.0097,0.2402,0.148487,31.514,-435.276848,-435.267883,-435.266939,-435.312015,9
126654,CCCNc1cc[nH]n1,1.3708,83.07,-0.189,0.0355,0.2245,0.172712,33.821,-399.350093,-399.340777,-399.339833,-399.385253,9
126655,CCCNc1nc[nH]n1,1.4297,78.83,-0.2018,0.0228,0.2245,0.161391,32.582,-415.417918,-415.408811,-415.407867,-415.452885,9
126656,CCCNc1cn[nH]n1,1.7357,78.9,-0.2051,0.0081,0.2132,0.161334,32.535,-415.391643,-415.382526,-415.381582,-415.426638,9
126657,CCCNc1n[nH]nn1,2.2012,75.42,-0.2211,-0.0153,0.2059,0.149301,31.506,-431.435465,-431.426511,-431.425566,-431.47061,9
126658,CCCNc1ccon1,3.4221,79.24,-0.217,0.0051,0.222,0.159796,32.534,-419.202345,-419.193269,-419.192325,-419.237555,9
126659,CCCNc1ncon1,1.9495,75.06,-0.2284,-0.0076,0.2207,0.148374,31.534,-435.27257,-435.263634,-435.26269,-435.307507,9
126660,CCCNc1cnon1,5.0535,75.49,-0.2337,-0.0305,0.2032,0.147699,31.664,-435.226033,-435.217065,-435.216121,-435.261159,9
126661,CCCNc1nnon1,4.3606,71.97,-0.2467,-0.0552,0.1915,0.135388,31.096,-451.274885,-451.265982,-451.265037,-451.309829,9
126662,CCCOc1ccn[nH]1,3.3373,77.75,-0.2115,0.0415,0.253,0.160614,32.421,-419.22348,-419.214566,-419.213622,-419.258113,9
126663,CCCOc1ccno1,2.6986,76.2,-0.2266,0.0101,0.2367,0.147207,31.41,-439.080393,-439.07153,-439.070586,-439.115263,9
126664,CCCOc1cnno1,4.3859,73.34,-0.242,-0.022,0.22,0.134122,31.516,-455.122157,-455.113084,-455.11214,-455.157207,9
126665,CCCOc1c[nH]nc1,1.3588,78.66,-0.2071,0.0254,0.2325,0.160381,32.474,-419.218289,-419.209281,-419.208337,-419.253083,9
126666,CCCOc1c[nH]nn1,2.7675,75.45,-0.2224,0.0005,0.2229,0.148301,31.418,-435.262051,-435.253214,-435.25227,-435.296794,9
126667,CCCOc1cnoc1,4.0286,74.67,-0.2319,-0.0072,0.2247,0.14724,31.327,-439.068633,-439.059859,-439.058914,-439.103198,9
126668,CCCOc1conn1,3.1982,71.97,-0.2404,-0.0388,0.2016,0.134744,30.728,-455.114446,-455.10567,-455.104726,-455.149373,9
126669,CCCOc1ncno1,2.8075,71.26,-0.2611,-0.0037,0.2574,0.136016,30.06,-455.147194,-455.138564,-455.137619,-455.181815,9
126670,CCCOc1cc[nH]n1,1.5438,78.86,-0.2136,0.0317,0.2453,0.160237,32.661,-419.228985,-419.219935,-419.21899,-419.263708,9
126671,CCCOc1nc[nH]n1,2.7456,74.44,-0.2323,0.0146,0.2469,0.149072,31.135,-435.292861,-435.284097,-435.283153,-435.327366,9
126672,CCCOc1cn[nH]n1,1.4998,74.72,-0.2307,0.003,0.2337,0.148852,31.33,-435.268978,-435.260119,-435.259175,-435.30365,9
126673,CCCOc1n[nH]nn1,0.6111,71.04,-0.2545,-0.0248,0.2297,0.136952,30.057,-451.309454,-451.300834,-451.29989,-451.344034,9
126674,CCCOc1ccon1,1.784,75.14,-0.2487,0.0006,0.2493,0.147411,31.293,-439.080239,-439.071491,-439.070547,-439.114761,9
126675,CCCOc1ncon1,0.7075,70.75,-0.2645,-0.0179,0.2466,0.136107,29.98,-455.145567,-455.137015,-455.136071,-455.179972,9
126676,CCCOc1cnon1,3.7315,71.4,-0.2667,-0.0365,0.2302,0.135266,30.408,-455.1027,-455.09406,-455.093116,-455.137208,9
126677,CCCOc1nnon1,3.8175,67.74,-0.2844,-0.0659,0.2185,0.123019,29.618,-471.146514,-471.137979,-471.137035,-471.180967,9
126678,CCN(C)c1ccn[nH]1,3.7883,82.16,-0.1877,0.0448,0.2325,0.172221,34.084,-399.339483,-399.330168,-399.329224,-399.374147,9
126679,CCN(C)c1ccno1,4.0185,80.03,-0.1993,0.0184,0.2176,0.159232,32.946,-419.199968,-419.190815,-419.189871,-419.234561,9
126680,CCN(C)c1cnn[nH]1,6.0866,78.75,-0.2007,0.0225,0.2232,0.159967,33.142,-415.376003,-415.366806,-415.365862,-415.410527,9
126681,CCN(C)c1cnno1,5.4641,77.14,-0.2147,-0.0103,0.2044,0.146359,32.927,-435.243989,-435.234681,-435.233737,-435.278706,9
126682,CCN(C)c1c[nH]nc1,2.4865,81.89,-0.1802,0.0314,0.2116,0.17225,34.009,-399.335,-399.325792,-399.324847,-399.369402,9
126683,CCN(C)c1c[nH]nn1,3.9735,78.82,-0.1895,0.0074,0.1969,0.160051,33.092,-415.378062,-415.368887,-415.367943,-415.412569,9
126684,CCN(C)c1cnoc1,4.2073,78.1,-0.1973,-0.0029,0.1945,0.15912,32.875,-419.184975,-419.17592,-419.174976,-419.219355,9
126685,CCN(C)c1conn1,4.4249,75.1,-0.2062,-0.03,0.1762,0.146692,32.273,-435.23231,-435.223251,-435.222307,-435.266812,9
126686,CCN(C)c1[nH]ncn1,4.1536,78.07,-0.2033,0.0382,0.2415,0.160842,32.921,-415.41045,-415.401181,-415.400237,-415.445127,9
126687,CCN(C)c1ncno1,3.5186,75.4,-0.2223,0.0109,0.2332,0.148009,31.684,-435.272126,-435.263033,-435.262089,-435.307064,9
126688,CCN(C)c1cc[nH]n1,1.3342,82.45,-0.1801,0.0365,0.2166,0.172114,34.199,-399.343368,-399.334046,-399.333102,-399.377882,9
126689,CCN(C)c1nc[nH]n1,1.4899,78.54,-0.1902,0.0218,0.212,0.160871,32.842,-415.41142,-415.402235,-415.401291,-415.445914,9
126690,CCN(C)c1cn[nH]n1,1.5216,78.28,-0.195,0.0092,0.2042,0.160759,32.872,-415.385128,-415.375982,-415.375037,-415.419581,9
126691,CCN(C)c1n[nH]nn1,2.1465,74.79,-0.21,-0.014,0.196,0.148885,31.729,-431.42997,-431.420995,-431.42005,-431.464348,9
126692,CCN(C)c1ccon1,3.2891,78.61,-0.2067,0.0073,0.214,0.159318,32.847,-419.196245,-419.187196,-419.186252,-419.230637,9
126693,CCN(C)c1ncon1,1.78,74.75,-0.2154,-0.0081,0.2073,0.147962,31.679,-435.26609,-435.257095,-435.256151,-435.300559,9
126694,CCN(C)c1cnon1,4.8766,74.8,-0.2224,-0.0281,0.1943,0.14728,31.908,-435.220296,-435.21136,-435.210415,-435.254674,9
126695,CCN(C)c1nnon1,4.0924,71.51,-0.2331,-0.0549,0.1782,0.134977,31.215,-451.268442,-451.259461,-451.258517,-451.303053,9
126696,CCN1C(=N)NN=C1O,1.7686,71.26,-0.1916,0.0496,0.2413,0.137199,32.516,-451.345011,-451.336221,-451.335277,-451.378838,9
126697,CCN1C(=N)ON=C1C,3.9685,75.15,-0.2167,0.0123,0.2291,0.147393,32.805,-435.277463,-435.268451,-435.267507,-435.31154,9
126698,CCN1C(=N)ON=C1N,4.4339,71.51,-0.2101,0.0325,0.2426,0.13668,32.411,-451.326894,-451.318064,-451.317119,-451.361038,9
126699,CCN1C(=N)ON=C1O,3.227,67.78,-0.2184,0.0321,0.2505,0.124442,31.127,-471.205824,-471.197304,-471.19636,-471.239577,9
126700,CCn1c(n[nH]c1=O)C,3.181,73.66,-0.2143,0.0256,0.2399,0.148294,32.838,-435.327444,-435.318283,-435.317339,-435.362075,9
126701,CCn1c(n[nH]c1=O)N,3.7892,70.09,-0.2028,0.045,0.2478,0.137513,32.593,-451.376592,-451.367595,-451.366651,-451.410543,9
126702,CCn1c(=O)[nH]nc1O,3.0079,66.17,-0.2119,0.0461,0.258,0.125099,31.44,-471.256492,-471.247691,-471.246746,-471.29058,9
126703,CCn1c(noc1=O)C,5.7788,69.86,-0.246,0.0038,0.2498,0.135481,31.522,-455.184271,-455.175427,-455.174483,-455.218671,9
126704,CCn1c(noc1=O)N,6.236,66.42,-0.2343,0.0235,0.2578,0.124892,31.111,-471.234028,-471.225471,-471.224527,-471.26762,9
126705,CCn1c(nnc1C)C,5.8915,81.28,-0.2343,0.0265,0.2608,0.17083,34.579,-399.371331,-399.361713,-399.360769,-399.405871,9
126706,CCn1c(nnc1N)N,5.2039,74.01,-0.2003,0.0464,0.2466,0.149384,33.775,-431.468221,-431.458902,-431.457958,-431.503175,9
126707,CCn1c(nnc1O)O,3.5645,65.89,-0.2149,0.0544,0.2693,0.124833,31.503,-471.23043,-471.221766,-471.220822,-471.264446,9
126708,CCn1cc(c(n1)C)C,1.8592,87.73,-0.2175,0.034,0.2516,0.182228,35.756,-383.314796,-383.304762,-383.303818,-383.350475,9
126709,CCn1cc(c(n1)N)C,1.5792,84.68,-0.1908,0.0392,0.23,0.171615,35.42,-399.363219,-399.353437,-399.352492,-399.398502,9
126710,CCn1cc(c(n1)O)C,2.0356,80.33,-0.2053,0.0333,0.2386,0.159336,34.185,-419.243564,-419.23406,-419.233116,-419.278755,9
126711,CCn1cc(cn1)C#C,2.5076,86.53,-0.2207,0.0044,0.2251,0.136324,31.812,-380.869028,-380.860389,-380.859445,-380.90294,9
126712,CCn1cc(cn1)C#N,5.4589,79.9,-0.2575,-0.0177,0.2398,0.126318,29.457,-396.97573,-396.967523,-396.966579,-397.009417,9
126713,CCn1cc(cn1)C=O,5.1789,79.95,-0.2453,-0.037,0.2083,0.13685,30.226,-418.048542,-418.040046,-418.039102,-418.082604,9
126714,CCn1cc(nn1)C=O,7.2395,75.63,-0.2527,-0.0492,0.2035,0.124327,29.489,-434.079121,-434.070687,-434.069743,-434.113356,9
126715,CCc1cnn(c1)CC,2.16,87.14,-0.2245,0.0279,0.2524,0.18346,34.406,-383.306018,-383.296414,-383.29547,-383.342187,9
126716,CCc1cn(nn1)CC,4.215,83.02,-0.2418,0.0068,0.2486,0.171396,33.5,-399.346105,-399.336657,-399.335713,-399.382048,9
126717,CCn1cc(cn1)CO,1.7993,79.56,-0.2318,0.0188,0.2506,0.160287,32.934,-419.226691,-419.21743,-419.216485,-419.262445,9
126718,CCn1cc(nn1)CO,3.8521,75.28,-0.247,-0.0003,0.2467,0.148167,32.052,-435.265625,-435.256496,-435.255551,-435.30137,9
126719,CCn1cc(c(n1)C)N,2.2664,84.62,-0.1861,0.0357,0.2218,0.171334,35.633,-399.357501,-399.347608,-399.346664,-399.39282,9
126720,CCn1cc(c(n1)N)N,1.8171,81.29,-0.1773,0.0412,0.2185,0.160824,35.08,-415.405835,-415.396184,-415.39524,-415.440975,9
126721,CCn1cc(c(n1)O)N,1.8897,76.82,-0.1844,0.0332,0.2176,0.148356,34.14,-435.284999,-435.275577,-435.274633,-435.319763,9
126722,CCn1cc(nn1)C#C,4.7465,82.22,-0.2362,-0.0095,0.2268,0.124071,30.825,-396.903369,-396.894838,-396.893894,-396.937628,9
126723,CCn1cc(nn1)C#N,7.1809,75.72,-0.275,-0.0322,0.2429,0.113878,28.658,-413.007318,-412.999199,-412.998255,-413.04107,9
126724,CCn1cc(cn1)NC,2.506,84.51,-0.183,0.0303,0.2132,0.172166,34.152,-399.341765,-399.332303,-399.331358,-399.377027,9
126725,CCn1cc(nn1)NC,4.0399,80.38,-0.1969,0.0112,0.2081,0.160131,33.227,-415.386868,-415.37756,-415.376615,-415.421833,9
126726,CCn1cc(c(n1)C)O,0.5082,80.22,-0.2009,0.0299,0.2308,0.158756,34.674,-419.23464,-419.224933,-419.223988,-419.269829,9
126727,CCn1cc(cn1)OC,1.035,80.26,-0.203,0.0252,0.2282,0.159777,32.84,-419.216251,-419.207074,-419.20613,-419.251221,9
126728,CCn1cc(nn1)OC,3.0402,76.39,-0.2181,0.0038,0.2219,0.14779,31.894,-435.26133600000003,-435.252274,-435.251329,-435.296197,9
126729,CCN1C=CC(=N)N=N1,5.6242,83.64,-0.217,-0.0525,0.1645,0.136877,30.455,-414.166394,-414.158088,-414.157144,-414.200245,9
126730,CCn1ccc(n1)C#C,2.8823,86.32,-0.2251,-0.0027,0.2224,0.136165,31.812,-380.867188,-380.858566,-380.857621,-380.901143,9
126731,CCn1ccc(n1)C#N,6.7284,79.65,-0.2618,-0.0259,0.2359,0.126011,29.57,-396.972973,-396.964733,-396.963789,-397.006935,9
126732,CCn1ccc(=O)cn1,5.8784,80.99,-0.222,-0.0367,0.1853,0.137436,29.993,-418.038879,-418.030777,-418.029832,-418.072285,9
126733,CCn1ccc(=O)nn1,7.4009,76.78,-0.2288,-0.0598,0.169,0.124457,29.592,-434.062139,-434.053988,-434.053044,-434.095858,9
126734,CCn1ccc(n1)C=O,5.4431,79.46,-0.2437,-0.0436,0.2001,0.136544,30.342,-418.044191,-418.035688,-418.034743,-418.078475,9
126735,CCc1ccn(n1)CC,1.9152,87.13,-0.2283,0.0293,0.2576,0.183396,34.483,-383.309014,-383.299465,-383.298521,-383.344811,9
126736,CCn1ccc(n1)CO,1.4672,79.94,-0.2294,0.0264,0.2558,0.159883,33.174,-419.226895,-419.217588,-419.216644,-419.262428,9
126737,CCn1ccc(n1)NC,1.2663,85.0,-0.1852,0.0357,0.2208,0.172194,34.143,-399.350746,-399.341308,-399.340364,-399.385815,9
126738,CCn1ccc(n1)OC,1.9682,79.8,-0.2077,0.0319,0.2396,0.159883,32.83,-419.227054,-419.217941,-419.216997,-419.261636,9
126739,CCN1C=NC(=N)C=N1,4.9229,82.64,-0.2223,-0.0434,0.1789,0.138025,29.884,-414.199626,-414.191459,-414.190514,-414.233204,9
126740,CCN1C=NC(=N)N=N1,5.855,77.99,-0.2444,-0.0702,0.1742,0.124938,29.48,-430.219115,-430.21092,-430.209976,-430.253091,9
126741,CCn1cnc(n1)C#C,3.5219,81.38,-0.2403,-0.0147,0.2256,0.124799,30.503,-396.926961,-396.918549,-396.917605,-396.960608,9
126742,CCn1cnc(n1)C#N,7.3572,74.88,-0.2792,-0.0396,0.2396,0.114551,28.358,-413.030208,-413.022181,-413.021236,-413.063669,9
126743,CCn1cnc(=O)cn1,6.3983,75.9,-0.2375,-0.0554,0.1821,0.125647,28.972,-434.095005,-434.086993,-434.086049,-434.128505,9
126744,CCn1cnc(=O)nn1,7.2931,71.51,-0.2446,-0.0783,0.1663,0.112624,28.585,-450.116581,-450.108553,-450.107609,-450.150395,9
126745,CCn1cnc(n1)C=O,6.3852,74.75,-0.253,-0.0529,0.2001,0.125192,29.13,-434.105194,-434.096871,-434.095927,-434.139117,9
126746,CCc1ncn(n1)CC,2.7642,82.47,-0.247,0.0167,0.2637,0.172254,33.156,-399.373999,-399.364704,-399.36376,-399.409227,9
126747,CCn1cnc(n1)CO,4.6942,74.66,-0.2523,0.0046,0.2569,0.148927,31.674,-435.293953,-435.284973,-435.284029,-435.328968,9
126748,CCn1cnc(n1)NC,1.9274,80.4,-0.1966,0.0235,0.2201,0.161036,32.872,-415.418602,-415.409315,-415.408371,-415.45343,9
126749,CCn1cnc(n1)OC,2.6184,75.74,-0.2234,0.0151,0.2385,0.148645,31.491,-435.291679,-435.282711,-435.281767,-435.326215,9
126750,CCn1cnn(c1=O)C,2.4429,74.71,-0.2137,0.0184,0.2322,0.148523,32.042,-435.317461,-435.308351,-435.307407,-435.352138,9
126751,CCn1cnoc1=NC,3.5546,76.6,-0.2132,0.0052,0.2183,0.147074,32.407,-435.257581,-435.248246,-435.247302,-435.292936,9
126752,CCn1nc(c(n1)C)C,0.2273,83.76,-0.2327,0.0114,0.2441,0.170659,34.595,-399.362297,-399.352367,-399.351423,-399.398309,9
126753,CCn1nc(c(n1)N)C,1.0598,80.9,-0.2035,0.0154,0.2188,0.160004,34.315,-415.409595,-415.399958,-415.399014,-415.444993,9
126754,CCn1nc(c(n1)O)C,1.2182,76.66,-0.219,0.0086,0.2276,0.147644,33.101,-435.28836,-435.279002,-435.278058,-435.323686,9
126755,CCn1c(cc(n1)C)C,2.2602,87.4,-0.2233,0.0319,0.2552,0.182324,35.708,-383.316362,-383.306399,-383.305455,-383.351814,9
126756,CCn1c(cc(n1)C)N,2.9288,83.88,-0.202,0.0406,0.2427,0.171524,35.46,-399.362399,-399.352618,-399.351674,-399.397443,9
126757,CCn1c(cc(n1)C)O,2.4356,79.64,-0.2102,0.0458,0.256,0.159001,34.537,-419.241141,-419.231568,-419.230624,-419.276079,9
126758,CCn1c(nc(n1)C)C,2.8852,82.57,-0.2373,0.0202,0.2575,0.170938,34.524,-399.384118,-399.374296,-399.373352,-399.4198,9
126759,CCn1c(nc(n1)C)N,3.2162,79.06,-0.2161,0.0329,0.249,0.160414,34.16,-415.434318,-415.424836,-415.423892,-415.469032,9
126760,CCn1c(nc(n1)C)O,1.8336,74.94,-0.2288,0.0352,0.2639,0.148126,32.886,-435.315188,-435.305998,-435.305053,-435.349926,9
126761,CCn1c(=O)[nH]c(n1)C,3.0716,75.79,-0.2112,0.0231,0.2343,0.148154,32.834,-435.329801,-435.320659,-435.319714,-435.364276,9
126762,CCN1N=C(C)OC1=N,2.1432,77.24,-0.2037,0.0131,0.2168,0.147269,32.883,-435.294486,-435.285309,-435.284364,-435.329269,9
126763,CCn1c(=O)oc(n1)C,3.0335,71.95,-0.2325,0.0064,0.2389,0.135605,31.49,-455.204154,-455.195266,-455.194321,-455.238501,9
126764,CCn1nc(c(n1)N)N,0.5802,77.69,-0.1893,0.0187,0.2079,0.149448,33.838,-431.456355,-431.446988,-431.446044,-431.491111,9
126765,CCn1nc(c(n1)O)N,0.9816,73.54,-0.1943,0.0133,0.2076,0.136834,33.032,-451.333844,-451.324718,-451.323773,-451.368238,9
126766,CCn1c(cc(n1)N)C,1.9497,84.06,-0.1905,0.0363,0.2268,0.171732,35.407,-399.364643,-399.354978,-399.354034,-399.399544,9
126767,CCn1c(cc(n1)N)N,2.9875,80.19,-0.1837,0.0519,0.2356,0.160795,35.244,-415.410459,-415.4009,-415.399956,-415.445413,9
126768,CCn1c(cc(n1)N)O,2.2912,76.23,-0.1903,0.0543,0.2445,0.148359,34.257,-435.289764,-435.280441,-435.279497,-435.32434,9
126769,CCn1c(nc(n1)N)C,2.3213,79.25,-0.2019,0.0251,0.227,0.160503,34.176,-415.435167,-415.425715,-415.424771,-415.469991,9
126770,CCn1c(nc(n1)N)N,2.3246,75.61,-0.1923,0.0396,0.2319,0.14994,33.827,-431.485429,-431.476271,-431.475326,-431.519531,9
126771,CCn1c(nc(n1)N)O,1.4456,71.51,-0.2003,0.0458,0.2461,0.137679,32.553,-451.366262,-451.357419,-451.356474,-451.400192,9
126772,CCn1c(=O)[nH]c(n1)N,3.7122,72.03,-0.1997,0.0411,0.2408,0.137464,32.515,-451.378008,-451.369099,-451.368155,-451.412071,9
126773,CCN1N=C(N)OC1=N,3.0593,73.28,-0.1905,0.0381,0.2286,0.136505,32.684,-451.343603,-451.334613,-451.333669,-451.378302,9
126774,CCn1c(=O)oc(n1)N,3.6179,68.2,-0.2132,0.0337,0.2469,0.124916,31.296,-471.254385,-471.245728,-471.244784,-471.288302,9
126775,CCn1nc(c(n1)O)O,1.9395,69.18,-0.2084,0.0061,0.2145,0.12447,31.784,-471.209863,-471.201085,-471.200141,-471.243941,9
126776,CCn1c(cc(n1)O)C,2.5532,79.39,-0.2076,0.03,0.2375,0.15948,34.11,-419.244968,-419.235642,-419.234698,-419.27958,9
126777,CCn1c(cc(n1)O)N,2.9103,75.83,-0.1993,0.0403,0.2396,0.148733,33.846,-435.291454,-435.282325,-435.281381,-435.325575,9
126778,CCn1c(cc(n1)O)O,2.029,71.67,-0.2055,0.0482,0.2537,0.136111,32.942,-455.170388,-455.161414,-455.160469,-455.204649,9
126779,CCn1c(nc(n1)O)C,3.4408,74.66,-0.2226,0.0167,0.2392,0.148227,32.79,-435.313098,-435.303956,-435.303012,-435.347747,9
126780,CCn1c(nc(n1)O)N,4.0591,71.02,-0.208,0.0325,0.2406,0.137599,32.515,-451.36331,-451.354442,-451.353497,-451.397267,9
126781,CCn1c(nc(n1)O)O,2.9442,67.0,-0.2184,0.0381,0.2564,0.12535,31.234,-471.24357,-471.235018,-471.234074,-471.277287,9
126782,CCN1N=C(O)NC1=N,2.8362,72.29,-0.183,0.0509,0.2339,0.136496,32.995,-451.344078,-451.335035,-451.334091,-451.378591,9
126783,CCn1c(=O)[nH]c(n1)O,2.9788,67.39,-0.2085,0.0445,0.253,0.125104,31.295,-471.257192,-471.248585,-471.247641,-471.29106,9
126784,CCN1N=C(O)OC1=N,1.8557,68.54,-0.2023,0.0357,0.238,0.123829,31.65,-471.21712,-471.2083,-471.207356,-471.251551,9
126785,CCn1c(=O)oc(n1)O,1.481,63.67,-0.2283,0.0292,0.2575,0.112328,30.143,-491.127951,-491.119491,-491.118547,-491.16178,9
126786,CCN1N=CC(=N)C=N1,3.0297,84.93,-0.2164,-0.0416,0.1748,0.137451,30.118,-414.171341,-414.163135,-414.16219,-414.205041,9
126787,CCN1N=CC(=N)N=N1,3.6673,80.32,-0.2375,-0.0685,0.169,0.124804,29.534,-430.197067,-430.188834,-430.18789,-430.231165,9
126788,CCn1ncc(n1)C#C,1.0539,82.41,-0.2397,-0.0198,0.2199,0.124709,30.524,-396.910586,-396.902125,-396.901181,-396.944783,9
126789,CCn1ncc(n1)C#N,4.9236,75.97,-0.2777,-0.0433,0.2344,0.114515,28.35,-413.01415,-413.006105,-413.005161,-413.047879,9
126790,CCn1ncc(=O)cn1,4.3446,77.98,-0.2317,-0.0529,0.1788,0.125237,29.166,-434.067616,-434.059598,-434.058653,-434.101144,9
126791,CCn1ncc(=O)nn1,5.5816,73.57,-0.2372,-0.0785,0.1587,0.112414,28.655,-450.090088,-450.082033,-450.081089,-450.123975,9
126792,CCn1c(c(cn1)C)C,2.5158,86.77,-0.2167,0.0277,0.2444,0.182483,35.553,-383.312644,-383.302627,-383.301683,-383.348358,9
126793,CCn1c(c(cn1)C)N,3.0701,83.4,-0.2012,0.0367,0.238,0.171676,35.268,-399.358956,-399.349121,-399.348176,-399.394163,9
126794,CCn1c(c(cn1)C)O,2.6517,79.32,-0.2063,0.0416,0.2479,0.158949,34.429,-419.237394,-419.227609,-419.226665,-419.273213,9
126795,CCn1ncc(n1)C=O,3.4582,75.52,-0.2561,-0.0575,0.1986,0.125108,29.109,-434.086368,-434.078039,-434.077095,-434.120551,9
126796,CCc1cnn(n1)CC,0.5289,82.85,-0.2442,0.0042,0.2483,0.171887,33.231,-399.353412,-399.343927,-399.342982,-399.391125,9
126797,CCn1ncc(n1)CO,1.4565,75.82,-0.2436,0.0033,0.2468,0.148297,31.997,-435.270947,-435.261699,-435.260755,-435.307367,9
126798,CCn1c(c(cn1)N)C,1.8344,83.25,-0.1973,0.0297,0.227,0.171693,35.25,-399.355579,-399.34576,-399.344816,-399.390749,9
126799,CCn1c(c(cn1)N)N,2.1298,79.39,-0.1967,0.0392,0.2359,0.161283,34.609,-415.40293,-415.39349,-415.392546,-415.437409,9
126800,CCn1c(c(cn1)N)O,1.8864,75.34,-0.2057,0.0416,0.2473,0.149117,33.282,-435.282884,-435.273814,-435.27287,-435.317189,9
126801,CCn1ncc(n1)NC,1.1433,81.1,-0.1997,0.0111,0.2108,0.160755,32.931,-415.394195,-415.384917,-415.383973,-415.429269,9
126802,CCn1c(c(cn1)O)C,1.1626,79.3,-0.1994,0.0271,0.2266,0.158944,34.527,-419.233702,-419.223995,-419.223051,-419.268797,9
126803,CCn1c(c(cn1)O)N,1.7254,75.58,-0.1937,0.0345,0.2283,0.148084,34.216,-435.278306,-435.268669,-435.267725,-435.313389,9
126804,CCn1c(c(cn1)O)O,2.189,71.52,-0.2026,0.0364,0.239,0.13578,33.084,-455.156301,-455.147118,-455.146174,-455.190819,9
126805,CCn1ncc(n1)OC,1.6378,76.03,-0.2227,0.0058,0.2285,0.148349,31.605,-435.269088,-435.260088,-435.259144,-435.304236,9
126806,CCn1c(ccn1)C#C,1.7679,84.98,-0.2294,-0.0176,0.2118,0.136419,31.65,-380.869139,-380.860553,-380.859609,-380.903095,9
126807,CCn1c(ccn1)C#N,2.2435,78.85,-0.2634,-0.041,0.2224,0.126194,29.456,-396.972762,-396.964543,-396.963598,-397.006601,9
126808,CCn1c(ccn1)C=O,2.5414,78.93,-0.2584,-0.0612,0.1972,0.136809,30.228,-418.044374,-418.035936,-418.034991,-418.078266,9
126809,CCc1ccnn1CC,2.5331,85.75,-0.2265,0.0273,0.2538,0.183741,34.308,-383.306678,-383.297297,-383.296353,-383.341484,9
126810,CCn1c(ccn1)CO,1.359,78.63,-0.2384,0.0106,0.249,0.16067,32.798,-419.228886,-419.219884,-419.21894,-419.263221,9
126811,CCn1c(ccn1)NC,3.3957,82.93,-0.1946,0.0436,0.2381,0.172334,34.033,-399.346855,-399.337529,-399.336585,-399.381425,9
126812,CCn1c(ccn1)OC,2.9281,78.98,-0.211,0.0398,0.2508,0.159913,32.811,-419.223132,-419.213924,-419.21298,-419.258305,9
126813,CCN1N=CC=CC1=N,2.2254,84.46,-0.2041,-0.0521,0.1521,0.149894,30.793,-398.147883,-398.139818,-398.138874,-398.180676,9
126814,CCn1c(=O)cccn1,2.5743,78.83,-0.2321,-0.0597,0.1724,0.137726,29.724,-418.054183,-418.046253,-418.045309,-418.087018,9
126815,CCN1N=CC=NC1=N,2.2764,80.62,-0.2202,-0.074,0.1462,0.138064,29.777,-414.198433,-414.190465,-414.189521,-414.231364,9
126816,CCn1c(=O)nccn1,3.7484,74.99,-0.2516,-0.0828,0.1688,0.125745,28.772,-434.101242,-434.093414,-434.09247,-434.134135,9
126817,CCn1c(=O)n(cn1)C,2.4039,75.15,-0.214,0.0154,0.2294,0.148424,32.069,-435.317721,-435.308563,-435.307619,-435.352554,9
126818,CCn1c(ncn1)C#C,3.225,80.06,-0.248,-0.0322,0.2157,0.125065,30.332,-396.928736,-396.920374,-396.91943,-396.962356,9
126819,CCn1c(ncn1)C#N,3.6544,74.09,-0.2816,-0.0575,0.2241,0.114686,28.274,-413.029522,-413.021506,-413.020561,-413.063036,9
126820,CCn1c(ncn1)C=O,1.3038,73.48,-0.2744,-0.0767,0.1978,0.125681,28.928,-434.10949,-434.101332,-434.100388,-434.142912,9
126821,CCc1ncnn1CC,3.3205,80.87,-0.248,0.0154,0.2633,0.172497,33.05,-399.372359,-399.363136,-399.362192,-399.407221,9
126822,CCn1c(ncn1)CO,1.8124,73.62,-0.2559,-0.0002,0.2556,0.149434,31.48,-435.293305,-435.284504,-435.28356,-435.327769,9
126823,CCn1c(ncn1)NC,3.8206,78.4,-0.2115,0.0304,0.2419,0.161084,32.871,-415.416876,-415.407593,-415.406649,-415.45184,9
126824,CCn1c(ncn1)OC,2.613,74.4,-0.2308,0.0292,0.2599,0.148823,31.478,-435.293838,-435.284805,-435.283861,-435.328787,9
126825,CCN1N=CN=CC1=N,0.1609,80.12,-0.2198,-0.072,0.1479,0.138036,29.849,-414.195325,-414.187332,-414.186388,-414.228218,9
126826,CCn1c(=O)cncn1,1.852,74.52,-0.2471,-0.0806,0.1665,0.125859,28.808,-434.099306,-434.091449,-434.090505,-434.132248,9
126827,CCn1c(=NC)ocn1,1.0113,77.22,-0.2024,0.0068,0.2092,0.147039,32.413,-435.273066,-435.263617,-435.262673,-435.309437,9
126828,CCN1N=NC(=N)N=N1,4.1885,74.74,-0.2486,-0.0858,0.1628,0.112161,28.909,-446.217391,-446.20945,-446.208505,-446.250414,9
126829,CCn1nc(nn1)C#C,3.0082,77.87,-0.2604,-0.0343,0.2261,0.112559,29.539,-412.947599,-412.93931,-412.938366,-412.981357,9
126830,CCn1nc(nn1)C#N,6.0278,71.58,-0.3037,-0.0596,0.2442,0.102111,27.538,-429.048075,-429.040129,-429.039185,-429.081723,9
126831,CCn1nnc(=O)nn1,5.7142,68.68,-0.2478,-0.0988,0.149,0.099728,28.083,-466.11101,-466.103127,-466.102183,-466.144252,9
126832,CCn1c(c(nn1)C)C,4.6608,82.55,-0.2315,0.0094,0.2409,0.170305,34.671,-399.353419,-399.343484,-399.34254,-399.389411,9
126833,CCn1c(c(nn1)C)N,5.0401,79.39,-0.2125,0.0166,0.2292,0.159331,34.502,-415.398747,-415.388938,-415.387994,-415.434257,9
126834,CCn1c(c(nn1)C)O,4.3743,75.39,-0.2213,0.0183,0.2395,0.146893,33.503,-435.275697,-435.266107,-435.265163,-435.31113,9
126835,CCn1nc(nn1)C=O,5.7064,70.98,-0.2685,-0.0693,0.1991,0.11272,28.359,-450.123622,-450.115348,-450.114404,-450.157825,9
126836,CCc1nnn(n1)CC,2.6351,78.7,-0.2724,-0.0151,0.2573,0.159972,32.287,-415.395802,-415.386561,-415.385617,-415.431462,9
126837,CCn1nc(nn1)CO,3.5432,71.21,-0.2723,-0.0262,0.2461,0.13663,30.841,-451.314182,-451.305272,-451.304327,-451.349434,9
126838,CCn1c(c(nn1)N)C,4.0787,79.37,-0.2047,0.0097,0.2144,0.159743,34.301,-415.400111,-415.39049,-415.389546,-415.4349,9
126839,CCn1c(c(nn1)N)N,3.9279,75.54,-0.2068,0.0198,0.2266,0.149005,33.811,-431.445498,-431.436108,-431.435163,-431.480006,9
126840,CCn1c(c(nn1)N)O,3.1085,71.48,-0.2221,0.0161,0.2382,0.136832,32.501,-451.323741,-451.314716,-451.313772,-451.358082,9
126841,CCn1nc(nn1)NC,2.4546,76.88,-0.2159,-0.0087,0.2072,0.148814,32.028,-431.439765,-431.430597,-431.429653,-431.474571,9
126842,CCn1c(c(nn1)O)C,3.4763,75.26,-0.2155,0.0047,0.2202,0.147427,33.147,-435.28053,-435.271258,-435.270313,-435.315055,9
126843,CCn1c(c(nn1)O)N,3.428,71.57,-0.2113,0.0087,0.22,0.136642,32.814,-451.324514,-451.315357,-451.314413,-451.358855,9
126844,CCn1c(c(nn1)O)O,3.0725,67.87,-0.2072,0.0121,0.2194,0.123829,32.2,-471.200371,-471.191352,-471.190408,-471.234478,9
126845,CCn1nc(nn1)OC,1.325,72.31,-0.2475,-0.0179,0.2295,0.13649,30.552,-451.311702,-451.302882,-451.301938,-451.346195,9
126846,CCn1c(cnn1)C#C,4.2969,80.3,-0.2459,-0.0331,0.2128,0.124372,30.669,-396.905161,-396.896727,-396.895783,-396.938846,9
126847,CCn1c(cnn1)C#N,2.0258,74.32,-0.2815,-0.0577,0.2238,0.114008,28.555,-413.006704,-412.9986,-412.997656,-413.04052,9
126848,CCn1c(cnn1)C=O,4.0419,74.17,-0.2733,-0.0756,0.1977,0.124686,29.331,-434.07877,-434.070458,-434.069514,-434.112398,9
126849,CCc1cnnn1CC,4.8793,81.4,-0.2425,0.0064,0.249,0.171817,33.325,-399.343884,-399.334659,-399.333715,-399.378474,9
126850,CCn1c(cnn1)CO,3.4668,74.28,-0.2546,-0.0073,0.2473,0.14867,31.815,-435.265718,-435.256848,-435.255904,-435.300003,9
126851,CCn1c(cnn1)NC,5.6022,79.01,-0.211,0.0169,0.2279,0.16022,33.148,-415.383947,-415.374686,-415.373742,-415.418672,9
126852,CCn1c(cnn1)OC,4.9026,74.81,-0.2287,0.0157,0.2444,0.14785,31.868,-435.258557,-435.249491,-435.248547,-435.293461,9
126853,CCN1N=NC=CC1=N,1.7257,79.98,-0.2295,-0.0687,0.1608,0.137584,29.999,-414.174081,-414.166108,-414.165163,-414.206821,9
126854,CCN1N=NC=CC1=O,0.2761,74.53,-0.2557,-0.0774,0.1783,0.125287,29.018,-434.078528,-434.070671,-434.069726,-434.111304,9
126855,CCN1N=NC=NC1=N,0.7804,75.59,-0.2483,-0.0906,0.1577,0.125839,28.983,-430.22815,-430.220262,-430.219318,-430.261046,9
126856,CCn1c(=O)ncnn1,2.1959,70.22,-0.2619,-0.1007,0.1612,0.113423,28.059,-450.129164,-450.121389,-450.120444,-450.162058,9
126857,CCN1N=NN(C)C1=N,1.4138,76.37,-0.209,-0.0092,0.1998,0.147774,32.62,-431.427246,-431.417954,-431.417009,-431.462099,9
126858,CCn1c(=O)n(nn1)C,0.2688,71.81,-0.2402,-0.0202,0.2201,0.13604,31.248,-451.337964,-451.32887,-451.327926,-451.373098,9
126859,CCn1c(=NC)[nH]nn1,1.0825,76.99,-0.2072,-0.0129,0.1942,0.147117,33.052,-431.419471,-431.409864,-431.40892,-431.454992,9
126860,CCn1c(=NC)onn1,2.3913,73.74,-0.2321,-0.0362,0.1958,0.134355,31.839,-451.281494,-451.27212,-451.271176,-451.317698,9
126861,CCN=C1C=CNN=C1,3.2494,88.5,-0.1989,-0.0305,0.1684,0.149543,31.314,-398.132987,-398.124593,-398.123649,-398.166689,9
126862,CCN=C1C=CNN=N1,4.4449,85.59,-0.2144,-0.0534,0.1609,0.136492,30.938,-414.159442,-414.150883,-414.149938,-414.194315,9
126863,CCN=c1cconc1,0.5146,83.99,-0.2316,-0.0581,0.1735,0.135763,30.474,-417.979506,-417.971171,-417.970227,-418.013617,9
126864,CCN=C1C=CON=N1,3.9018,79.36,-0.2375,-0.0365,0.2009,0.117446,36.339,-434.107339,-434.095157,-434.094213,-434.150393,9
126865,CCN=C1C=NNC=N1,3.7044,84.17,-0.2203,-0.0414,0.179,0.137613,30.303,-414.194492,-414.186081,-414.185137,-414.228958,9
126866,CCN=c1cn[nH]nc1,1.6389,84.5,-0.2167,-0.0435,0.1732,0.137535,30.372,-414.16358,-414.155228,-414.154283,-414.197652,9
126867,CCN=C1C=NNN=N1,1.7232,81.25,-0.2337,-0.0675,0.1662,0.124701,29.786,-430.189438,-430.181035,-430.180091,-430.224405,9
126868,CCN=c1cnocn1,1.1262,79.42,-0.2543,-0.0601,0.1942,0.124339,29.323,-434.043677,-434.035476,-434.034532,-434.077827,9
126869,CCN=c1cnonc1,3.1406,80.88,-0.2563,-0.074,0.1823,0.123204,29.928,-433.991222,-433.982904,-433.98196,-434.025681,9
126870,CCN=C1C=NON=N1,2.4602,77.66,-0.2551,-0.0923,0.1629,0.110154,29.94,-450.025279,-450.016785,-450.01584,-450.060005,9
126871,CCN=C1N=CNN=N1,3.9087,79.48,-0.2338,-0.0688,0.165,0.124913,29.632,-430.212093,-430.203913,-430.202969,-430.246026,9
126872,CCN=C1N=CON=N1,3.1719,72.7,-0.2587,-0.0361,0.2226,0.106537,35.234,-450.185057,-450.172815,-450.171871,-450.22917,9
126873,CCN=c1nn[nH]nn1,2.3042,75.59,-0.2434,-0.0843,0.1591,0.112257,28.851,-446.210836,-446.202836,-446.201892,-446.24448,9
126874,CCN=c1nnonn1,2.7607,71.87,-0.2631,-0.1055,0.1576,0.097054,29.682,-466.048099,-466.039737,-466.038792,-466.082131,9
126875,CCN=c1[nH]c(no1)C,3.8358,78.6,-0.2131,0.0105,0.2235,0.146799,33.295,-435.270082,-435.260709,-435.259765,-435.30549,9
126876,CCN=c1[nH]c(no1)O,2.8972,70.49,-0.2158,0.0302,0.246,0.123804,31.614,-471.197137,-471.188322,-471.187378,-471.231986,9
126877,CCN=c1[nH]c(n[nH]1)O,1.7872,73.49,-0.1916,0.0429,0.2345,0.136684,32.778,-451.337202,-451.328265,-451.327321,-451.371364,9
126878,CCN=C1NN=CC=C1,1.2684,86.35,-0.2048,-0.0521,0.1527,0.149683,30.997,-398.13965,-398.131416,-398.130471,-398.172798,9
126879,CCN=C1NN=CC=N1,2.087,83.56,-0.2159,-0.0773,0.1386,0.13764,30.053,-414.191087,-414.182778,-414.181834,-414.225292,9
126880,CCN=c1cncn[nH]1,1.8592,81.54,-0.2217,-0.0704,0.1514,0.137835,30.105,-414.186604,-414.178439,-414.177495,-414.219808,9
126881,CCN=C1NN=NC=C1,1.2716,81.98,-0.2281,-0.0706,0.1575,0.137215,30.23,-414.16427,-414.156095,-414.155151,-414.19753,9
126882,CCN=C1NN=NC=N1,0.6662,78.39,-0.2427,-0.0942,0.1484,0.125481,29.18,-430.219751,-430.211559,-430.210615,-430.253778,9
126883,CCN=c1[nH]nnn1C,1.1242,77.47,-0.2075,-0.0125,0.195,0.147178,33.011,-431.417973,-431.408336,-431.407391,-431.453753,9
126884,CCN=c1n(nco1)C,1.0897,78.27,-0.2034,0.0048,0.2082,0.146761,32.473,-435.27289,-435.263307,-435.262363,-435.310974,9
126885,CCN=c1oc(no1)C,2.2193,74.86,-0.2395,-0.0042,0.2354,0.134176,31.827,-455.143224,-455.134132,-455.133188,-455.178772,9
126886,CCN=c1oc(no1)N,3.1725,71.15,-0.2282,0.0241,0.2522,0.123514,31.581,-471.19393,-471.185083,-471.184139,-471.228857,9
126887,CCN=c1oc(no1)O,1.9903,67.01,-0.2407,0.0188,0.2595,0.111376,30.018,-491.067885,-491.05942,-491.058475,-491.102262,9
126888,CCN=c1cccno1,2.7027,82.81,-0.2313,-0.0732,0.158,0.135947,30.443,-417.988208,-417.979911,-417.978967,-418.021798,9
126889,CCN=C1ON=CC=N1,2.7002,78.7,-0.2483,-0.0974,0.1509,0.123786,29.572,-434.031306,-434.023071,-434.022127,-434.065288,9
126890,CCN=c1n(cno1)C,3.5446,77.32,-0.2137,0.0053,0.219,0.14706,32.382,-435.256585,-435.247159,-435.246215,-435.292848,9
126891,CCN=c1cncno1,0.3465,78.01,-0.2524,-0.0927,0.1597,0.124146,29.467,-434.034869,-434.026631,-434.025686,-434.068722,9
126892,CCN=C1ON=NC=C1,2.0196,79.34,-0.25,-0.0967,0.1532,0.12292,30.37,-434.020361,-434.011895,-434.010951,-434.05438,9
126893,CCN=c1ncnno1,0.6594,75.04,-0.2615,-0.119,0.1425,0.110919,29.44,-450.065541,-450.057198,-450.056254,-450.099738,9
126894,CCN=c1n(nno1)C,2.3053,74.71,-0.2333,-0.0367,0.1966,0.13418,31.898,-451.280885,-451.271451,-451.270507,-451.317232,9
126895,CCNc1c(cn[nH]1)C,3.6384,82.63,-0.1877,0.0454,0.2331,0.172003,34.837,-399.350301,-399.340623,-399.339679,-399.386196,9
126896,CCNc1c(cno1)C,4.1092,81.15,-0.1981,0.0195,0.2176,0.158736,33.857,-419.210005,-419.200382,-419.199438,-419.245744,9
126897,CCNc1c(nn[nH]1)C,5.6628,79.24,-0.2011,0.0218,0.2229,0.159798,33.898,-415.389429,-415.379928,-415.378984,-415.424931,9
126898,CCNc1c(nno1)C,5.4487,78.37,-0.2103,-0.0073,0.203,0.145827,33.844,-435.256429,-435.24671,-435.245766,-435.292137,9
126899,CCNc1cn[nH]c1C,2.696,83.66,-0.1846,0.0319,0.2166,0.172022,34.695,-399.348905,-399.339267,-399.338323,-399.384074,9
126900,CCNc1c([nH]nn1)C,4.2573,80.35,-0.1953,0.0097,0.205,0.159951,33.7,-415.391508,-415.382009,-415.381065,-415.426727,9
126901,CCNc1cnoc1C,4.1205,80.36,-0.1998,0.0013,0.201,0.158801,33.592,-419.201823,-419.192304,-419.19136,-419.237629,9
126902,CCNc1c(onn1)C,4.3409,77.11,-0.2109,-0.0266,0.1843,0.146412,33.023,-435.248782,-435.239355,-435.23841,-435.284225,9
126903,CCNc1c(cn[nH]1)N,2.67,80.04,-0.1862,0.0468,0.233,0.161489,34.182,-415.39508,-415.385664,-415.384719,-415.429902,9
126904,CCNc1c(cno1)N,3.6055,77.67,-0.1971,0.0196,0.2167,0.148268,33.234,-435.253231,-435.243995,-435.243051,-435.28812,9
126905,CCNc1c(nn[nH]1)N,4.4072,75.47,-0.1997,0.0198,0.2196,0.149306,33.236,-431.436409,-431.427179,-431.426235,-431.471295,9
126906,CCNc1c(nno1)N,4.5359,75.45,-0.2076,-0.0076,0.2,0.134913,33.61,-451.30385,-451.294273,-451.293328,-451.339341,9
126907,CCNc1cn[nH]c1N,2.5384,79.01,-0.1997,0.0398,0.2394,0.161377,34.061,-415.394617,-415.385285,-415.38434,-415.4296,9
126908,CCNc1c([nH]nn1)N,4.11,75.7,-0.2143,0.0144,0.2287,0.149242,33.099,-431.435766,-431.426601,-431.425656,-431.470718,9
126909,CCNc1cnoc1N,3.7999,75.97,-0.2079,0.0149,0.2228,0.14818,33.153,-435.251779,-435.242703,-435.241759,-435.286368,9
126910,CCNc1c(onn1)N,4.3978,73.96,-0.2176,-0.0131,0.2045,0.134642,33.65,-451.302155,-451.292579,-451.291635,-451.337676,9
126911,CCNc1c(cn[nH]1)O,1.8913,74.76,-0.1952,0.031,0.2262,0.148637,33.461,-435.269816,-435.260509,-435.259565,-435.304843,9
126912,CCNc1c(nn[nH]1)O,3.5267,71.19,-0.2089,0.0048,0.2136,0.137055,31.999,-451.314283,-451.30545,-451.304506,-451.348806,9
126913,CCNc1c(nno1)O,4.2747,71.51,-0.199,-0.0155,0.1835,0.122675,32.33,-471.176039,-471.166795,-471.165851,-471.211094,9
126914,CCNc1cn[nH]c1O,2.3281,74.74,-0.2099,0.0405,0.2503,0.14922,32.65,-435.274219,-435.26529,-435.264346,-435.308677,9
126915,CCNc1c([nH]nn1)O,3.2647,71.45,-0.2266,0.0114,0.2381,0.137009,31.747,-451.313641,-451.304857,-451.303913,-451.348059,9
126916,CCNc1cc(n[nH]1)C,3.4079,84.22,-0.1939,0.0465,0.2404,0.17166,35.135,-399.355612,-399.345894,-399.344949,-399.390663,9
126917,CCNc1cc(no1)C,3.7465,82.1,-0.2019,0.0255,0.2273,0.158744,34.023,-419.215108,-419.205614,-419.20467,-419.250176,9
126918,CCNc1cc(n[nH]1)N,3.278,80.56,-0.183,0.0521,0.2351,0.160923,34.98,-415.404208,-415.394686,-415.393742,-415.438757,9
126919,CCNc1cc(no1)N,3.7738,78.41,-0.1976,0.0359,0.2335,0.148242,33.663,-435.264376,-435.255206,-435.254262,-435.298817,9
126920,CCNc1cc(n[nH]1)O,3.3438,76.27,-0.1936,0.0459,0.2395,0.14869,33.669,-435.285009,-435.27584,-435.274896,-435.31927,9
126921,CCNc1cc(no1)O,3.1242,74.08,-0.2052,0.0292,0.2344,0.135987,32.266,-455.143789,-455.134945,-455.134001,-455.178044,9
126922,CCNc1ccnn1C,3.554,83.62,-0.1953,0.0428,0.2381,0.172049,34.093,-399.347506,-399.338,-399.337056,-399.382526,9
126923,CCNc1cnn(c1)C,2.4397,85.35,-0.1835,0.0302,0.2137,0.17178,34.242,-399.34182,-399.332142,-399.331198,-399.377741,9
126924,CCNc1cn(nn1)C,4.0846,81.15,-0.1973,0.0105,0.2078,0.159964,33.236,-415.387034,-415.377658,-415.376714,-415.422043,9
126925,CCNc1cncnn1,4.396,80.57,-0.225,-0.0578,0.1672,0.137297,30.23,-414.201931,-414.193485,-414.192541,-414.236055,9
126926,CCNc1cnncn1,5.6594,80.11,-0.2242,-0.0462,0.178,0.137644,30.1,-414.208761,-414.200334,-414.19939,-414.242977,9
126927,CCNc1cnnn1C,5.7709,79.7,-0.2101,0.0201,0.2303,0.159973,33.207,-415.384638,-415.37528,-415.374335,-415.419508,9
126928,CCNc1cnnnn1,7.402,76.63,-0.2406,-0.0696,0.171,0.124029,29.916,-430.202559,-430.194064,-430.19312,-430.236942,9
126929,CCNc1c[nH]nc1C,2.4029,83.26,-0.1851,0.0378,0.2229,0.171729,35.025,-399.351161,-399.341515,-399.340571,-399.386113,9
126930,CCNc1c[nH]nc1N,1.7833,79.68,-0.1777,0.0435,0.2212,0.161137,34.627,-415.399594,-415.390129,-415.389185,-415.434218,9
126931,CCNc1c[nH]nc1O,1.8389,75.8,-0.1794,0.0386,0.218,0.148439,33.858,-435.278553,-435.269212,-435.268267,-435.313134,9
126932,CCNc1conc1C,4.1384,79.14,-0.206,0.0064,0.2124,0.158901,33.705,-419.203392,-419.194066,-419.193122,-419.238078,9
126933,CCNc1conc1N,3.9448,75.63,-0.2048,0.0152,0.2201,0.148611,33.029,-435.25293,-435.24397,-435.243026,-435.287086,9
126934,CCNc1conc1O,3.0779,71.93,-0.2044,0.0097,0.2141,0.136026,32.09,-455.130742,-455.121981,-455.121037,-455.164787,9
126935,CCNc1[nH]nc(n1)C,3.8753,80.03,-0.2084,0.0442,0.2526,0.160446,33.844,-415.427447,-415.417958,-415.417014,-415.462305,9
126936,CCNc1nc(no1)C,3.1185,77.05,-0.2265,0.0176,0.2441,0.147619,32.72,-435.288931,-435.279672,-435.278728,-435.323795,9
126937,CCNc1[nH]nc(n1)N,3.6036,76.31,-0.1899,0.0525,0.2424,0.149822,33.663,-431.478551,-431.469294,-431.46835,-431.5129,9
126938,CCNc1nc(no1)N,3.0201,73.38,-0.2126,0.0302,0.2428,0.137166,32.388,-451.340883,-451.331947,-451.331003,-451.375153,9
126939,CCNc1[nH]nc(n1)O,4.9726,71.75,-0.2041,0.0451,0.2491,0.137574,32.286,-451.35642,-451.3475,-451.346556,-451.390507,9
126940,CCNc1nc(no1)O,4.8418,68.94,-0.2263,0.0209,0.2472,0.124819,31.005,-471.216739,-471.208082,-471.207138,-471.250903,9
126941,CCNc1nccnn1,2.5162,80.84,-0.2217,-0.0558,0.1659,0.13738,30.214,-414.209994,-414.201542,-414.200598,-414.244492,9
126942,CCNc1ncnn1C,3.8823,79.08,-0.2108,0.0343,0.2451,0.16074,32.965,-415.417093,-415.407677,-415.406733,-415.452302,9
126943,CCNc1ncnnn1,4.662,75.59,-0.2386,-0.0714,0.1672,0.125553,29.227,-430.240861,-430.232671,-430.231727,-430.27467,9
126944,CCNc1ccn(n1)C,1.3909,85.53,-0.1851,0.0354,0.2206,0.171945,34.182,-399.350414,-399.340814,-399.33987,-399.38593,9
126945,CCNc1ncn(n1)C,1.8638,81.19,-0.1967,0.0227,0.2194,0.160889,32.877,-415.4182,-415.408888,-415.407944,-415.453164,9
126946,CCNc1cnn(n1)C,1.2985,81.59,-0.1996,0.0108,0.2105,0.160465,32.975,-415.39398,-415.384548,-415.383604,-415.429484,9
126947,CCNc1nnn(n1)C,2.272,77.58,-0.2159,-0.0098,0.2061,0.148589,32.052,-431.439456,-431.430237,-431.429293,-431.474541,9
126948,CCNc1[nH]c(=O)[nH]n1,4.3491,71.93,-0.2008,0.048,0.2488,0.137252,32.476,-451.370514,-451.361429,-451.360485,-451.404945,9
126949,CCNc1n[nH]c(=O)o1,4.1976,68.54,-0.214,0.0386,0.2526,0.124735,31.187,-471.2477,-471.238845,-471.237901,-471.282084,9
126950,CCNc1cc([nH]n1)C,1.8443,84.53,-0.1856,0.0362,0.2218,0.171659,34.998,-399.358173,-399.348304,-399.34736,-399.394649,9
126951,CCNc1nc([nH]n1)C,1.7911,80.24,-0.197,0.0292,0.2262,0.160414,33.765,-415.428888,-415.419299,-415.418355,-415.464667,9
126952,CCNc1cc([nH]n1)N,2.3662,80.82,-0.18,0.0491,0.2291,0.160859,34.91,-415.403498,-415.393896,-415.392952,-415.438416,9
126953,CCNc1nc([nH]n1)N,2.6186,76.39,-0.189,0.0456,0.2346,0.149746,33.691,-431.478751,-431.469494,-431.46855,-431.513049,9
126954,CCNc1cc([nH]n1)O,2.3682,76.06,-0.1859,0.0543,0.2402,0.148378,33.874,-435.281865,-435.272543,-435.271599,-435.316475,9
126955,CCNc1nc([nH]n1)O,1.0818,71.7,-0.1973,0.0484,0.2457,0.137567,32.27,-451.358862,-451.349983,-451.349039,-451.392882,9
126956,CCNc1c(c[nH]n1)C,1.4943,83.48,-0.1868,0.0417,0.2285,0.17182,35.083,-399.355923,-399.346239,-399.345294,-399.390854,9
126957,CCNc1c(c[nH]n1)N,2.1063,80.06,-0.1777,0.0439,0.2216,0.160883,34.842,-415.398853,-415.389202,-415.388258,-415.433875,9
126958,CCNc1c(n[nH]n1)C,1.5249,79.44,-0.2004,0.0155,0.2159,0.160273,33.898,-415.40061,-415.391086,-415.390141,-415.435557,9
126959,CCNc1c(n[nH]n1)N,1.1973,76.04,-0.1899,0.0198,0.2097,0.149464,33.592,-431.447725,-431.438276,-431.437331,-431.482572,9
126960,CCNc1c(n[nH]n1)O,0.722,72.31,-0.1933,0.014,0.2073,0.1368,32.797,-451.325393,-451.316124,-451.31518,-451.360046,9
126961,CCNC1=NOC(=N)N1,4.8959,73.94,-0.2117,0.0359,0.2476,0.136455,32.354,-451.321309,-451.312412,-451.311468,-451.355431,9
126962,CCNC1=NOC(=N)O1,4.2132,70.18,-0.229,0.0297,0.2587,0.124,30.878,-471.196294,-471.187665,-471.186721,-471.230402,9
126963,CCNc1[nH]c(=O)on1,6.6684,68.42,-0.2326,0.0272,0.2599,0.124629,31.039,-471.228132,-471.219489,-471.218544,-471.262092,9
126964,CCNc1noc(=O)o1,5.9083,64.93,-0.2466,0.0214,0.268,0.11209,29.706,-491.103858,-491.095429,-491.094484,-491.137865,9
126965,CCNc1cc(on1)C,3.2437,80.93,-0.2123,0.0099,0.2223,0.158913,33.683,-419.213736,-419.204275,-419.203331,-419.248991,9
126966,CCNc1nc(on1)C,1.7282,76.47,-0.2222,-0.0001,0.2221,0.147407,32.73,-435.286421,-435.277056,-435.276112,-435.321725,9
126967,CCNc1cc(on1)N,3.3307,77.52,-0.2009,0.0314,0.2323,0.148192,33.579,-435.263732,-435.254575,-435.253631,-435.298237,9
126968,CCNc1nc(on1)N,2.4932,72.91,-0.2123,0.0282,0.2405,0.136982,32.521,-451.340998,-451.332074,-451.33113,-451.375093,9
126969,CCNc1c(con1)C,3.49,79.43,-0.216,0.0135,0.2295,0.159108,33.73,-419.209664,-419.200323,-419.199379,-419.244302,9
126970,CCNc1c(con1)N,3.7387,76.13,-0.2083,0.0167,0.2249,0.148418,33.259,-435.252651,-435.243531,-435.242587,-435.287038,9
126971,CCNc1c(non1)C,4.9452,75.7,-0.2306,-0.0196,0.2109,0.146927,32.917,-435.23763,-435.228403,-435.227459,-435.27226,9
126972,CCNc1c(non1)N,4.9807,72.39,-0.2249,-0.0124,0.2125,0.136536,32.265,-451.285875,-451.277007,-451.276063,-451.320021,9
126973,CCNCc1ncno1,2.2415,74.65,-0.2343,-0.0239,0.2103,0.148319,30.838,-435.259566,-435.250731,-435.249786,-435.29467,9
126974,CCNCc1nc[nH]n1,3.3784,77.53,-0.2133,0.0068,0.2201,0.161771,31.852,-415.405156,-415.396214,-415.39527,-415.44059,9
126975,CCNCc1ncon1,1.1889,74.53,-0.2266,-0.0235,0.2031,0.148165,30.961,-435.257489,-435.24864,-435.247696,-435.292461,9
126976,CCNCc1nnon1,3.3206,71.78,-0.243,-0.069,0.174,0.135307,30.565,-451.260685,-451.251865,-451.250921,-451.295887,9
126977,CCOc1c(cn[nH]1)C,2.788,77.96,-0.2202,0.0313,0.2515,0.159417,33.535,-419.225187,-419.215789,-419.214844,-419.260371,9
126978,CCOc1c(cno1)C,2.7091,76.6,-0.2174,0.0125,0.2299,0.146321,32.534,-439.085802,-439.076428,-439.075483,-439.121371,9
126979,CCOc1c(nn[nH]1)C,4.765,74.35,-0.2351,0.0066,0.2417,0.147081,32.596,-435.262416,-435.253086,-435.252141,-435.298124,9
126980,CCOc1c(nno1)C,4.243,73.72,-0.2301,-0.0186,0.2115,0.133349,32.491,-455.129996,-455.120531,-455.119586,-455.16554,9
126981,CCOc1cn[nH]c1C,1.683,79.8,-0.1999,0.0267,0.2266,0.159409,33.61,-419.226754,-419.21723,-419.216285,-419.262196,9
126982,CCOc1c([nH]nn1)C,3.2562,76.4,-0.2134,0.0034,0.2168,0.147438,32.515,-435.270628,-435.261306,-435.260362,-435.305856,9
126983,CCOc1cnoc1C,3.4404,76.47,-0.2176,-0.0053,0.2123,0.146181,32.53,-439.078566,-439.069251,-439.068306,-439.113903,9
126984,CCOc1c(onn1)C,3.4034,73.31,-0.2291,-0.0327,0.1964,0.133877,31.855,-455.126483,-455.117266,-455.116321,-455.16173,9
126985,CCOc1c(cn[nH]1)N,2.33,75.42,-0.2011,0.0379,0.2391,0.148611,33.279,-435.269389,-435.260044,-435.2591,-435.304676,9
126986,CCOc1c(cno1)N,3.4026,73.11,-0.1998,0.012,0.2118,0.135448,32.281,-455.125734,-455.116531,-455.115587,-455.160853,9
126987,CCOc1c(nn[nH]1)N,4.9949,71.3,-0.203,0.0077,0.2107,0.136529,32.309,-451.307159,-451.298208,-451.297263,-451.341553,9
126988,CCOc1c(nno1)N,3.095,70.21,-0.231,-0.0192,0.2118,0.122168,32.414,-471.172258,-471.162885,-471.161941,-471.207258,9
126989,CCOc1cn[nH]c1N,2.3846,75.79,-0.1928,0.0332,0.2261,0.148599,33.274,-435.27071,-435.261363,-435.260419,-435.305666,9
126990,CCOc1c([nH]nn1)N,3.5349,72.48,-0.2051,0.0089,0.214,0.136598,32.204,-451.313544,-451.304389,-451.303445,-451.348392,9
126991,CCOc1cnoc1N,3.5772,72.43,-0.2076,0.01,0.2176,0.135298,32.355,-455.126118,-455.117087,-455.116143,-455.160904,9
126992,CCOc1c(onn1)N,4.2552,70.45,-0.2029,-0.0174,0.1855,0.122776,32.086,-471.173823,-471.164761,-471.163817,-471.208905,9
126993,CCOc1c(cn[nH]1)O,3.7135,70.77,-0.2077,0.0265,0.2342,0.136058,32.336,-455.144353,-455.135427,-455.134482,-455.17873,9
126994,CCOc1c(nno1)O,2.988,66.79,-0.2165,-0.0253,0.1912,0.110275,30.904,-491.046851,-491.037996,-491.037052,-491.081342,9
126995,CCOc1cn[nH]c1O,2.4997,71.3,-0.2041,0.0369,0.241,0.136009,32.279,-455.147705,-455.138655,-455.137711,-455.18301,9
126996,CCOc1c([nH]nn1)O,3.1565,68.42,-0.2056,0.0107,0.2162,0.124014,31.383,-471.189321,-471.180451,-471.179507,-471.223852,9
126997,CCOc1cc(n[nH]1)C,3.0785,79.77,-0.2096,0.0464,0.256,0.159213,33.861,-419.233989,-419.224515,-419.223571,-419.268927,9
126998,CCOc1cc(no1)C,2.2122,77.33,-0.2229,0.0176,0.2405,0.146256,32.654,-439.090599,-439.081385,-439.080441,-439.125414,9
126999,CCOc1cc(n[nH]1)N,2.8998,75.35,-0.1919,0.0556,0.2475,0.148692,33.631,-435.280832,-435.271692,-435.270748,-435.315042,9
127000,CCOc1cc(no1)N,2.1384,73.71,-0.2163,0.0291,0.2454,0.135734,32.31,-455.140278,-455.131377,-455.130433,-455.174545,9
127001,CCOc1cc(n[nH]1)O,2.6549,71.81,-0.2061,0.0491,0.2553,0.136157,32.461,-455.163336,-455.154364,-455.15342,-455.197574,9
127002,CCOc1cc(no1)O,1.8908,69.45,-0.2266,0.0213,0.2479,0.123494,30.861,-475.019164,-475.01061,-475.009666,-475.053183,9
127003,CCOc1ccnn1C,3.1311,78.82,-0.2088,0.0419,0.2506,0.159644,32.923,-419.224079,-419.214777,-419.213833,-419.25936,9
127004,CCOc1cnn(c1)C,1.145,80.99,-0.2031,0.0253,0.2284,0.159304,33.027,-419.218909,-419.209491,-419.208547,-419.254455,9
127005,CCOc1cn(nn1)C,2.8987,77.25,-0.218,0.0035,0.2215,0.147467,32.041,-435.264027,-435.254877,-435.253932,-435.298846,9
127006,CCOc1cncnn1,2.4838,74.9,-0.2366,-0.0676,0.169,0.125057,28.72,-434.079192,-434.071206,-434.070262,-434.112427,9
127007,CCOc1cnncn1,4.257,74.62,-0.2378,-0.0565,0.1813,0.125264,28.614,-434.08466,-434.076682,-434.075738,-434.11795,9
127008,CCOc1cnnn1C,5.0183,74.88,-0.2261,0.0175,0.2437,0.147583,31.985,-435.259932,-435.250796,-435.249852,-435.29487,9
127009,CCOc1cnnnn1,5.3541,71.13,-0.2562,-0.082,0.1743,0.111615,28.512,-450.076847,-450.068786,-450.067842,-450.110268,9
127010,CCOc1c[nH]nc1C,2.9535,79.24,-0.2041,0.033,0.2371,0.159152,33.915,-419.227857,-419.218356,-419.217412,-419.262843,9
127011,CCOc1c[nH]nc1N,2.7497,75.75,-0.1846,0.0401,0.2247,0.148255,33.932,-435.2749,-435.265486,-435.264542,-435.309493,9
127012,CCOc1c[nH]nc1O,2.8209,71.83,-0.1974,0.0333,0.2307,0.135918,32.656,-455.152183,-455.143109,-455.142165,-455.186459,9
127013,CCOc1conc1C,3.801,75.19,-0.2273,0.0012,0.2285,0.146332,32.573,-439.079304,-439.070146,-439.069201,-439.113919,9
127014,CCOc1conc1N,4.0601,71.75,-0.2174,0.0125,0.2299,0.13575,32.327,-455.127887,-455.119016,-455.118072,-455.161961,9
127015,CCOc1conc1O,2.7136,67.99,-0.2283,0.0037,0.232,0.123492,30.856,-475.003513,-474.995,-474.994056,-475.037299,9
127016,CCOc1nc(no1)C,1.9629,72.38,-0.2546,0.0058,0.2603,0.135029,31.328,-455.160048,-455.151096,-455.150151,-455.194514,9
127017,CCOc1[nH]nc(n1)N,2.1455,71.57,-0.2004,0.0471,0.2475,0.13739,32.356,-451.357211,-451.348225,-451.347281,-451.391513,9
127018,CCOc1nc(no1)N,1.5468,68.79,-0.2297,0.019,0.2487,0.124551,31.019,-471.212514,-471.203881,-471.202936,-471.246421,9
127019,CCOc1nc(no1)O,3.3407,64.46,-0.2497,0.0082,0.2579,0.112257,29.563,-491.087936,-491.079603,-491.078659,-491.121691,9
127020,CCOc1nccnn1,0.6993,75.16,-0.2352,-0.0689,0.1662,0.1251,28.619,-434.082248,-434.074305,-434.073361,-434.115414,9
127021,CCOc1ncnn1C,2.9301,74.95,-0.2299,0.0293,0.2592,0.148375,31.673,-435.296425,-435.287201,-435.286257,-435.331756,9
127022,CCOc1ncnnn1,2.8936,70.6,-0.2519,-0.0862,0.1657,0.112718,27.971,-450.110337,-450.102398,-450.101453,-450.143633,9
127023,CCOc1ccn(n1)C,1.8203,80.6,-0.207,0.0321,0.2391,0.159361,33.049,-419.229432,-419.220063,-419.219119,-419.264721,9
127024,CCOc1ncn(n1)C,2.464,76.43,-0.2228,0.0149,0.2377,0.148309,31.644,-435.293885,-435.284816,-435.283872,-435.328583,9
127025,CCOc1cnn(n1)C,1.5227,76.75,-0.2221,0.0062,0.2283,0.147915,31.787,-435.271518,-435.262324,-435.261379,-435.306823,9
127026,CCOc1nnn(n1)C,0.9855,72.96,-0.2468,-0.0184,0.2285,0.136139,30.71,-451.31405,-451.305135,-451.304191,-451.348632,9
127027,CCOC1=NNC(=N)N1,2.816,73.23,-0.1925,0.051,0.2435,0.136815,32.342,-451.337928,-451.329027,-451.328083,-451.37207,9
127028,CCOc1[nH]c(=O)[nH]n1,3.9205,67.74,-0.2122,0.0495,0.2617,0.12476,31.228,-471.249088,-471.240215,-471.239271,-471.283486,9
127029,CCOc1cc([nH]n1)C,1.9974,80.37,-0.2091,0.0331,0.2422,0.159064,33.92,-419.237527,-419.227874,-419.22693,-419.273626,9
127030,CCOc1nc([nH]n1)C,2.8957,75.82,-0.2253,0.022,0.2472,0.147945,32.398,-435.304448,-435.295145,-435.294201,-435.33993,9
127031,CCOc1cc([nH]n1)N,2.5742,76.69,-0.1993,0.046,0.2453,0.148313,33.813,-435.283124,-435.273767,-435.272822,-435.317588,9
127032,CCOc1nc([nH]n1)N,3.1872,72.07,-0.2104,0.0393,0.2497,0.137285,32.345,-451.354658,-451.345685,-451.344741,-451.388679,9
127033,CCOc1c(c[nH]n1)C,1.4247,79.28,-0.2075,0.0364,0.244,0.159289,33.896,-419.234918,-419.225368,-419.224423,-419.270014,9
127034,CCOc1c(c[nH]n1)N,1.4893,75.89,-0.1845,0.0378,0.2222,0.148259,33.91,-435.27683,-435.267291,-435.266347,-435.311728,9
127035,CCOc1c(c[nH]n1)O,0.8434,71.76,-0.1972,0.0343,0.2315,0.135868,32.851,-455.154182,-455.144985,-455.144041,-455.188699,9
127036,CCOc1c(n[nH]n1)C,1.1311,75.29,-0.2222,0.0095,0.2317,0.147697,32.7,-435.278245,-435.268857,-435.267913,-435.313423,9
127037,CCOc1c(n[nH]n1)N,1.3762,72.05,-0.1975,0.0154,0.2129,0.136671,32.789,-451.324369,-451.315019,-451.314075,-451.359134,9
127038,CCOc1c(n[nH]n1)O,0.9747,68.16,-0.2116,0.0086,0.2202,0.124201,31.577,-471.20028,-471.191199,-471.190255,-471.234919,9
127039,CCOC1=NOC(=N)O1,3.7404,66.04,-0.2451,0.0219,0.267,0.111621,29.397,-491.069334,-491.061042,-491.060098,-491.103113,9
127040,CCOc1[nH]c(=O)on1,5.7686,64.4,-0.2472,0.0237,0.2709,0.112213,29.692,-491.105562,-491.097183,-491.096239,-491.139401,9
127041,CCOc1noc(=O)o1,5.1896,60.88,-0.271,0.0122,0.2832,0.099757,28.184,-510.976747,-510.968673,-510.967728,-511.010388,9
127042,CCOc1cc(on1)C,1.7842,76.88,-0.2413,0.0062,0.2475,0.146405,32.515,-439.092188,-439.08301,-439.082066,-439.126877,9
127043,CCOc1nc(on1)C,0.325,72.16,-0.255,-0.0093,0.2457,0.13498,31.269,-455.160181,-455.151138,-455.150194,-455.195123,9
127044,CCOc1cc(on1)N,2.4544,73.53,-0.2139,0.0286,0.2425,0.135676,32.432,-455.142297,-455.133413,-455.132468,-455.176275,9
127045,CCOc1nc(on1)N,1.6821,68.68,-0.2341,0.0199,0.254,0.124545,31.106,-471.21526,-471.206646,-471.205702,-471.249,9
127046,CCOc1c(con1)C,2.162,75.32,-0.2444,0.0069,0.2513,0.146648,32.427,-439.087113,-439.077959,-439.077015,-439.121763,9
127047,CCOc1c(con1)N,2.9185,72.11,-0.2087,0.0112,0.2199,0.135779,32.328,-455.129152,-455.120175,-455.119231,-455.163394,9
127048,CCOc1c(non1)C,3.8605,71.64,-0.2597,-0.0269,0.2329,0.134409,31.629,-455.113826,-455.104799,-455.103855,-455.148406,9
127049,CCOc1c(non1)N,4.5128,68.41,-0.2341,-0.016,0.218,0.12376,31.464,-471.161707,-471.152969,-471.152025,-471.195687,9
127050,CCOCc1ccn[nH]1,3.6165,79.02,-0.2303,0.0284,0.2587,0.160342,32.041,-419.222809,-419.213731,-419.212787,-419.258243,9
127051,CCOCc1ccno1,3.3368,75.44,-0.2513,-0.0069,0.2444,0.146776,31.238,-439.073007,-439.063991,-439.063046,-439.108745,9
127052,CCOCc1cnn[nH]1,5.6725,75.12,-0.2496,0.002,0.2515,0.147853,31.238,-435.255438,-435.246377,-435.245432,-435.291653,9
127053,CCOCc1cnno1,4.7483,72.07,-0.2677,-0.0351,0.2326,0.134172,30.893,-455.11494,-455.10595,-455.105006,-455.150352,9
127054,CCOCc1c[nH]nc1,2.1152,78.42,-0.2311,0.0291,0.2602,0.160141,32.202,-419.219646,-419.210467,-419.209523,-419.255793,9
127055,CCOCc1c[nH]nn1,3.6674,74.76,-0.2477,0.0034,0.2511,0.147936,31.255,-435.258452,-435.249437,-435.248493,-435.294253,9
127056,CCOCc1cnoc1,3.9993,74.66,-0.2526,-0.0067,0.2459,0.146991,31.135,-439.06958,-439.060612,-439.059668,-439.105081,9
127057,CCOCc1conn1,4.1298,71.25,-0.2653,-0.0361,0.2292,0.13442,30.672,-455.113235,-455.104313,-455.103369,-455.148669,9
127058,CCOCc1[nH]ncn1,3.8068,74.21,-0.2537,0.0176,0.2714,0.148898,30.832,-435.287576,-435.278645,-435.277701,-435.323133,9
127059,CCOCc1ncno1,2.6126,71.4,-0.2723,-0.0294,0.2429,0.135465,29.98,-455.135341,-455.126551,-455.125607,-455.17079,9
127060,CCOCc1cc[nH]n1,1.3954,79.07,-0.2399,0.0253,0.2652,0.160055,32.284,-419.22169,-419.212586,-419.211642,-419.257165,9
127061,CCOCc1nc[nH]n1,2.1507,75.04,-0.249,0.0075,0.2564,0.14867,30.945,-435.282666,-435.27376,-435.272816,-435.318022,9
127062,CCOCc1cn[nH]n1,1.3143,74.58,-0.254,-0.0015,0.2526,0.14862,30.989,-435.263289,-435.254317,-435.253373,-435.29917,9
127063,CCOCc1ccon1,2.7142,75.05,-0.2604,-0.0086,0.2518,0.146964,31.207,-439.072031,-439.063123,-439.062179,-439.107305,9
127064,CCOCc1ncon1,2.0616,70.39,-0.262,-0.0305,0.2315,0.135834,29.984,-455.134335,-455.125698,-455.124754,-455.169268,9
127065,CCOCc1cnon1,4.3164,71.1,-0.2748,-0.043,0.2318,0.134819,30.317,-455.09621,-455.087381,-455.086437,-455.131693,9
127066,CCOCc1nnon1,2.3907,67.35,-0.2775,-0.0759,0.2016,0.122701,29.661,-471.137508,-471.128867,-471.127923,-471.172591,9
127067,Cc1cn[nH]c1N(C)C,3.2359,83.1,-0.1931,0.0393,0.2324,0.171599,34.758,-399.340036,-399.330515,-399.329571,-399.374405,9
127068,Cc1cnoc1N(C)C,3.8129,80.81,-0.1976,0.015,0.2126,0.158741,33.689,-419.198253,-419.188852,-419.187908,-419.232815,9
127069,Cc1c([nH]nn1)N(C)C,5.4652,79.7,-0.2025,0.019,0.2216,0.159513,33.791,-415.37889,-415.36955,-415.368606,-415.413166,9
127070,Cc1c(onn1)N(C)C,5.2797,77.88,-0.2081,-0.0088,0.1993,0.146051,33.436,-435.244417,-435.23494,-435.233996,-435.279094,9
127071,Cc1c(cn[nH]1)N(C)C,2.0131,82.23,-0.2113,0.0265,0.2378,0.171339,34.647,-399.339268,-399.32965,-399.328706,-399.375355,9
127072,Cc1c(nn[nH]1)N(C)C,4.0968,79.42,-0.1969,0.0078,0.2048,0.159522,33.674,-415.381303,-415.371927,-415.370982,-415.415824,9
127073,Cc1c(cno1)N(C)C,3.1736,78.7,-0.2257,-0.0049,0.2208,0.158087,33.657,-419.192462,-419.183042,-419.182097,-419.227693,9
127074,Cc1c(nno1)N(C)C,3.5895,75.56,-0.235,-0.0312,0.2038,0.145503,33.367,-435.240327,-435.230899,-435.229955,-435.2752,9
127075,CN(C)c1c(cn[nH]1)N,2.6542,79.93,-0.1772,0.0426,0.2198,0.160862,34.477,-415.38381,-415.374448,-415.373504,-415.418022,9
127076,CN(C)c1c(cno1)N,3.3458,77.79,-0.1928,0.0189,0.2117,0.147833,33.437,-435.242338,-435.233056,-435.232112,-435.276475,9
127077,CN(C)c1c(nn[nH]1)N,4.5956,76.55,-0.1895,0.0193,0.2087,0.148953,33.321,-431.42659,-431.417509,-431.416565,-431.460354,9
127078,CN(C)c1c(nno1)N,4.2853,74.92,-0.2058,-0.0078,0.198,0.135001,33.27,-451.292317,-451.282921,-451.281976,-451.326648,9
127079,CN(C)c1cn[nH]c1N,2.6886,78.78,-0.1995,0.0386,0.2382,0.16071,34.312,-415.385876,-415.376567,-415.375622,-415.420219,9
127080,CN(C)c1c([nH]nn1)N,4.329,75.42,-0.2117,0.0139,0.2256,0.148583,33.392,-431.426744,-431.417574,-431.41663,-431.461029,9
127081,CN(C)c1cnoc1N,3.7143,75.67,-0.2076,0.0134,0.221,0.147445,33.415,-435.243202,-435.234096,-435.233152,-435.277414,9
127082,CN(C)C1=C(N)ON=N1,4.8569,76.75,-0.2233,-0.0566,0.1666,0.133223,35.65,-451.315147,-451.304876,-451.303932,-451.350946,9
127083,CN(C)c1c(cn[nH]1)O,3.9483,75.08,-0.207,0.0242,0.2312,0.148202,33.292,-435.261138,-435.252049,-435.251105,-435.295253,9
127084,CN(C)c1c(nn[nH]1)O,3.2424,71.17,-0.2196,0.0021,0.2217,0.136306,32.122,-451.30493,-451.295983,-451.295039,-451.340095,9
127085,CN(C)c1c(nno1)O,4.0996,71.5,-0.196,-0.0158,0.1802,0.122502,32.279,-471.16713,-471.157938,-471.156993,-471.201379,9
127086,CN(C)c1cn[nH]c1O,2.2672,74.46,-0.2114,0.0394,0.2508,0.148526,32.931,-435.265299,-435.256378,-435.255434,-435.299113,9
127087,CN(C)c1c([nH]nn1)O,3.3819,71.13,-0.2278,0.0107,0.2385,0.136305,32.058,-451.304466,-451.29566,-451.294715,-451.338289,9
127088,Cc1cc([nH]n1)N(C)C,3.4492,84.44,-0.1875,0.0495,0.237,0.171052,35.348,-399.34639,-399.336518,-399.335574,-399.38151,9
127089,Cc1cc(on1)N(C)C,3.7108,81.86,-0.199,0.0231,0.222,0.158227,34.149,-419.207444,-419.19782,-419.196876,-419.242172,9
127090,CN(C)c1cc(n[nH]1)N,3.3203,80.73,-0.1797,0.0565,0.2362,0.160259,35.228,-415.395039,-415.385295,-415.38435,-415.42979,9
127091,CN(C)c1cc(no1)N,3.7132,78.17,-0.1949,0.0333,0.2282,0.147729,33.773,-435.256763,-435.247462,-435.246518,-435.290916,9
127092,CN(C)c1cc(n[nH]1)O,3.5215,76.31,-0.1882,0.0511,0.2393,0.147956,33.969,-435.275933,-435.266495,-435.265551,-435.310421,9
127093,CN(C)c1cc(no1)O,3.0508,73.92,-0.2019,0.0268,0.2288,0.135512,32.362,-455.13615,-455.127179,-455.126235,-455.170093,9
127094,Cn1c(ccn1)N(C)C,2.9513,82.9,-0.2057,0.0326,0.2384,0.171782,33.976,-399.336542,-399.327225,-399.326281,-399.37065,9
127095,Cn1cc(cn1)N(C)C,2.3535,84.97,-0.1802,0.0306,0.2107,0.171259,34.346,-399.333808,-399.324121,-399.323177,-399.369349,9
127096,Cn1cc(nn1)N(C)C,3.968,81.48,-0.1907,0.0096,0.2004,0.159324,33.488,-415.378427,-415.368933,-415.367989,-415.413102,9
127097,CN(C)c1cncnn1,4.1169,80.77,-0.2212,-0.0572,0.164,0.136931,30.26,-414.191618,-414.183034,-414.182089,-414.225513,9
127098,CN(C)c1cnncn1,5.4771,80.5,-0.2234,-0.0452,0.1782,0.137139,30.199,-414.199251,-414.190579,-414.189635,-414.23382,9
127099,Cn1c(cnn1)N(C)C,5.2068,78.86,-0.2164,0.0117,0.2281,0.159789,33.068,-415.37313,-415.363945,-415.363001,-415.407108,9
127100,CN(C)c1cnnnn1,7.1549,77.02,-0.2382,-0.0683,0.1699,0.123502,30.068,-430.19307,-430.184299,-430.183355,-430.227751,9
127101,Cc1c(c[nH]n1)N(C)C,2.2879,82.68,-0.1906,0.0326,0.2233,0.171413,34.871,-399.340137,-399.330694,-399.32975,-399.374288,9
127102,CN(C)c1c[nH]nc1N,1.8761,79.2,-0.1823,0.0391,0.2214,0.160876,34.544,-415.390227,-415.38103,-415.380086,-415.423851,9
127103,CN(C)c1c[nH]nc1O,4.0221,74.37,-0.2155,0.0255,0.2411,0.148417,33.051,-435.266035,-435.25707,-435.256126,-435.300308,9
127104,Cc1c(con1)N(C)C,3.666,78.63,-0.2084,0.0019,0.2103,0.158572,33.624,-419.191966,-419.182784,-419.18184,-419.225964,9
127105,CN(C)c1conc1N,3.6174,75.14,-0.2073,0.0109,0.2181,0.148261,33.042,-435.243132,-435.234333,-435.233389,-435.276481,9
127106,CN(C)c1conc1O,5.1944,70.71,-0.2277,-0.0005,0.2271,0.135557,31.848,-455.116272,-455.107602,-455.106657,-455.150108,9
127107,Cc1nc([nH]n1)N(C)C,3.5819,80.04,-0.2023,0.0431,0.2455,0.15977,34.15,-415.419426,-415.409736,-415.408792,-415.4541,9
127108,Cc1nc(on1)N(C)C,3.0182,77.25,-0.2192,0.0184,0.2376,0.147023,32.936,-435.281931,-435.272409,-435.271465,-435.316741,9
127109,CN(C)c1[nH]nc(n1)N,3.2818,76.37,-0.187,0.0508,0.2378,0.149149,33.951,-431.470531,-431.461057,-431.460113,-431.504732,9
127110,CN(C)c1nc(no1)N,2.8019,73.56,-0.2082,0.0308,0.239,0.136559,32.576,-451.333909,-451.324704,-451.32376,-451.368188,9
127111,CN(C)c1[nH]nc(n1)O,4.7213,71.83,-0.1997,0.0432,0.243,0.136911,32.572,-451.348368,-451.33923,-451.338286,-451.382323,9
127112,CN(C)c1nc(no1)O,4.7986,69.15,-0.2204,0.0219,0.2422,0.124228,31.203,-471.209765,-471.200829,-471.199885,-471.243947,9
127113,CN(C)c1nccnn1,2.4797,82.25,-0.2192,-0.0556,0.1636,0.136711,30.331,-414.20086,-414.192108,-414.191164,-414.235858,9
127114,Cn1c(ncn1)N(C)C,3.333,78.4,-0.2162,0.0237,0.2399,0.160641,32.777,-415.404696,-415.395532,-415.394588,-415.438685,9
127115,CN(C)c1ncnnn1,4.8598,77.2,-0.2354,-0.0691,0.1663,0.124747,29.544,-430.232639,-430.224086,-430.223142,-430.266596,9
127116,Cn1ccc(n1)N(C)C,1.3599,85.39,-0.1795,0.0357,0.2151,0.17125,34.463,-399.342103,-399.332379,-399.331435,-399.37734,9
127117,Cn1cnc(n1)N(C)C,1.8766,81.12,-0.19,0.0234,0.2133,0.160237,33.145,-415.410803,-415.401339,-415.400395,-415.445372,9
127118,Cn1ncc(n1)N(C)C,1.0529,81.45,-0.1933,0.0109,0.2042,0.159826,33.218,-415.385813,-415.376235,-415.37529,-415.421133,9
127119,Cn1nc(nn1)N(C)C,2.3061,77.55,-0.2075,-0.0093,0.1981,0.148023,32.266,-431.431875,-431.422506,-431.421562,-431.466482,9
127120,CN(C)c1[nH]c(=O)[nH]n1,4.2947,71.89,-0.1975,0.0449,0.2424,0.136672,32.665,-451.361319,-451.352063,-451.351119,-451.39599,9
127121,CN(C)c1n[nH]c(=O)o1,3.9357,68.8,-0.2087,0.0362,0.2449,0.124324,31.28,-471.239376,-471.2304,-471.229456,-471.273465,9
127122,Cc1cc(n[nH]1)N(C)C,1.842,84.64,-0.1798,0.0366,0.2164,0.171066,35.282,-399.349801,-399.339863,-399.338919,-399.385335,9
127123,Cc1[nH]nc(n1)N(C)C,1.9097,80.45,-0.189,0.028,0.2171,0.15979,33.963,-415.420589,-415.410847,-415.409903,-415.456047,9
127124,CN(C)c1cc([nH]n1)N,2.4998,80.94,-0.1762,0.0489,0.2251,0.160236,35.194,-415.395203,-415.385508,-415.384563,-415.429695,9
127125,CN(C)c1nc([nH]n1)N,2.6605,76.64,-0.1825,0.044,0.2266,0.149142,33.882,-431.470399,-431.460996,-431.460052,-431.504446,9
127126,CN(C)c1cc([nH]n1)O,2.325,76.08,-0.1811,0.0546,0.2356,0.1477,34.198,-435.273603,-435.264144,-435.2632,-435.307871,9
127127,CN(C)c1nc([nH]n1)O,1.1264,71.96,-0.1901,0.0464,0.2365,0.136995,32.441,-451.350459,-451.341441,-451.340496,-451.384223,9
127128,Cc1c[nH]nc1N(C)C,1.5589,83.02,-0.1891,0.0363,0.2253,0.171652,34.875,-399.343989,-399.334535,-399.33359,-399.378043,9
127129,CN(C)c1c(c[nH]n1)N,2.0785,79.61,-0.1799,0.0389,0.2188,0.160802,34.708,-415.388346,-415.379029,-415.378085,-415.42212,9
127130,Cc1c(n[nH]n1)N(C)C,1.0417,79.03,-0.2003,0.0117,0.212,0.160132,33.706,-415.38904,-415.379733,-415.378788,-415.423122,9
127131,CN(C)c1c(n[nH]n1)N,1.1278,75.66,-0.1912,0.0161,0.2073,0.149355,33.482,-431.437739,-431.428589,-431.427645,-431.471425,9
127132,CN(C)c1c(n[nH]n1)O,0.4544,72.22,-0.1914,0.0114,0.2028,0.136556,32.723,-451.315816,-451.306701,-451.305757,-451.349627,9
127133,CN(C)C1=NOC(=N)N1,4.8897,73.82,-0.2092,0.0326,0.2419,0.135882,32.53,-451.31206,-451.302955,-451.30201,-451.346423,9
127134,CN(C)C1=NOC(=N)O1,4.0244,70.34,-0.2239,0.0276,0.2515,0.123626,30.948,-471.188004,-471.179237,-471.178293,-471.221844,9
127135,CN(C)c1[nH]c(=O)on1,6.7082,68.3,-0.227,0.0246,0.2515,0.124072,31.212,-471.218994,-471.210145,-471.209201,-471.25315,9
127136,CN(C)c1noc(=O)o1,5.754,65.13,-0.2388,0.0196,0.2584,0.111726,29.76,-491.095623,-491.087052,-491.086108,-491.129365,9
127137,Cc1cc(no1)N(C)C,3.0907,81.05,-0.2055,0.0112,0.2167,0.158315,33.978,-419.20576,-419.196185,-419.195241,-419.240525,9
127138,Cc1nc(no1)N(C)C,1.7321,76.7,-0.2127,-0.0013,0.2114,0.14689,32.855,-435.277892,-435.268385,-435.267441,-435.312885,9
127139,CN(C)c1cc(on1)N,3.5351,77.64,-0.1983,0.0322,0.2305,0.147558,33.894,-435.255632,-435.246348,-435.245403,-435.289666,9
127140,CN(C)c1nc(on1)N,2.3063,73.16,-0.2047,0.0268,0.2315,0.136491,32.632,-451.332562,-451.323506,-451.322562,-451.366342,9
127141,Cc1conc1N(C)C,3.1499,79.13,-0.213,0.0088,0.2218,0.159003,33.53,-419.196917,-419.187754,-419.18681,-419.230793,9
127142,CN(C)c1c(con1)N,3.505,75.85,-0.207,0.0117,0.2187,0.148286,33.175,-435.24114,-435.232232,-435.231287,-435.274553,9
127143,Cc1c(non1)N(C)C,4.5463,75.38,-0.2263,-0.0229,0.2034,0.146898,32.684,-435.22518,-435.216147,-435.215203,-435.258996,9
127144,CN(C)c1c(non1)N,4.6556,72.04,-0.2229,-0.0165,0.2064,0.136317,32.229,-451.274957,-451.266226,-451.265282,-451.308245,9
127145,CN(C)Cc1cnn[nH]1,5.2831,78.16,-0.2369,0.003,0.2398,0.1606,31.997,-415.373392,-415.364603,-415.363659,-415.407467,9
127146,CN(C)Cc1cnno1,4.402,75.39,-0.2307,-0.0386,0.1921,0.146597,31.684,-435.227527,-435.218645,-435.217701,-435.262201,9
127147,CN(C)Cc1c[nH]nn1,3.7908,78.12,-0.2175,0.001,0.2185,0.160331,32.179,-415.371692,-415.362845,-415.361901,-415.406059,9
127148,CN(C)Cc1conn1,3.8576,74.37,-0.2294,-0.0374,0.1919,0.146753,31.668,-435.226603,-435.217807,-435.216863,-435.260962,9
127149,CN(C)Cc1[nH]ncn1,3.4873,77.41,-0.235,0.0131,0.2481,0.16135,31.763,-415.401623,-415.392898,-415.391954,-415.435546,9
127150,CN(C)Cc1ncno1,2.2751,74.19,-0.2286,-0.0265,0.2022,0.147697,31.009,-435.250693,-435.241939,-435.240995,-435.285505,9
127151,CN(C)Cc1cc[nH]n1,2.1366,82.49,-0.2035,0.0212,0.2246,0.172282,33.221,-399.332968,-399.323961,-399.323016,-399.367526,9
127152,CN(C)Cc1nc[nH]n1,2.3815,78.11,-0.2055,0.0079,0.2134,0.160865,32.006,-415.396576,-415.387709,-415.386765,-415.431344,9
127153,CN(C)Cc1cn[nH]n1,0.5713,78.11,-0.2134,-0.0053,0.2081,0.160885,31.9,-415.375073,-415.366215,-415.365271,-415.409817,9
127154,CN(C)Cc1ccon1,3.0647,78.45,-0.217,-0.0119,0.2051,0.159206,32.185,-419.182676,-419.173855,-419.172911,-419.217013,9
127155,CN(C)Cc1ncon1,0.8043,74.04,-0.2197,-0.025,0.1946,0.147689,31.066,-435.249169,-435.240429,-435.239485,-435.283775,9
127156,CN(C)Cc1cnon1,3.9347,74.21,-0.2325,-0.0417,0.1909,0.147208,31.297,-435.210845,-435.20214,-435.201196,-435.245065,9
127157,CN(C)Cc1nnon1,3.1689,71.15,-0.2323,-0.0693,0.1631,0.134609,30.774,-451.253133,-451.244408,-451.243463,-451.287684,9
127158,CN(C=N)c1ccno1,2.8937,77.63,-0.2189,-0.0134,0.2054,0.125107,29.765,-434.060392,-434.051975,-434.051031,-434.094864,9
127159,CN(C=N)c1cnno1,3.4206,74.27,-0.2343,-0.0341,0.2002,0.112243,29.646,-450.10247,-450.093984,-450.09304,-450.136556,9
127160,CN(C=N)c1c[nH]nn1,4.0598,76.26,-0.209,-0.0076,0.2014,0.126376,29.715,-430.24418,-430.235934,-430.234989,-430.277616,9
127161,CN(C=N)c1cnoc1,1.5287,75.88,-0.2166,-0.0164,0.2002,0.125232,29.678,-434.050358,-434.042076,-434.041132,-434.084471,9
127162,CN(C=N)c1conn1,2.3474,72.66,-0.2251,-0.0456,0.1795,0.112862,28.98,-450.096739,-450.088581,-450.087637,-450.130233,9
127163,CN(C=N)c1[nH]ncn1,1.7592,75.42,-0.2231,0.0002,0.2232,0.127159,29.454,-430.27402,-430.265817,-430.264873,-430.307253,9
127164,CN(C=N)c1ncno1,1.4234,72.41,-0.2422,-0.0221,0.2201,0.114044,28.379,-450.131198,-450.123103,-450.122159,-450.164589,9
127165,CN(C=N)c1cc[nH]n1,3.7207,79.82,-0.1985,0.0114,0.21,0.13845,30.824,-414.209344,-414.200888,-414.199944,-414.243066,9
127166,CN(C=N)c1nc[nH]n1,4.065,75.72,-0.2106,0.0061,0.2167,0.127209,29.442,-430.276142,-430.267919,-430.266975,-430.309502,9
127167,CN(C=N)c1cn[nH]n1,1.2602,75.64,-0.2137,-0.012,0.2016,0.126996,29.517,-430.249715,-430.241443,-430.240499,-430.283286,9
127168,CN(C=N)c1n[nH]nn1,2.7986,71.79,-0.2289,-0.0331,0.1959,0.114867,28.462,-446.291616,-446.283459,-446.282514,-446.32524,9
127169,CN(C=N)c1ccon1,2.6578,75.71,-0.2235,-0.0172,0.2062,0.12537,29.617,-434.05918,-434.050936,-434.049992,-434.09278,9
127170,CN(C=N)c1ncon1,2.0527,71.76,-0.2349,-0.0257,0.2092,0.114133,28.345,-450.128122,-450.12009,-450.119146,-450.16139,9
127171,CN(C=N)c1cnon1,2.4533,71.91,-0.2394,-0.0494,0.19,0.113214,28.713,-450.081739,-450.073613,-450.072668,-450.115244,9
127172,CN(C=N)c1nnon1,1.6868,68.63,-0.2516,-0.0722,0.1794,0.101042,27.925,-466.128525,-466.12052,-466.119575,-466.161838,9
127173,CN(C=O)c1ccn[nH]1,1.4288,74.02,-0.2283,-0.0061,0.2222,0.125947,29.673,-434.105026,-434.096697,-434.095753,-434.139004,9
127174,CN(C=O)c1ccno1,1.4559,71.69,-0.2377,-0.0283,0.2094,0.112814,28.662,-453.960085,-453.951931,-453.950986,-453.994042,9
127175,CN(C=O)c1cnno1,1.4345,68.47,-0.2522,-0.0481,0.2041,0.099882,28.593,-470.001165,-469.992899,-469.991955,-470.035252,9
127176,CN(C=O)c1c[nH]nc1,2.9577,73.31,-0.2238,0.0038,0.2275,0.126102,29.565,-434.103573,-434.095284,-434.09434,-434.137555,9
127177,CN(C=O)c1c[nH]nn1,6.0474,70.47,-0.2299,-0.0152,0.2148,0.114029,28.644,-450.144358,-450.13631,-450.135365,-450.177798,9
127178,CN(C=O)c1cnoc1,1.8559,70.18,-0.2377,-0.0246,0.213,0.112954,28.556,-453.951483,-453.943404,-453.94246,-453.986424,9
127179,CN(C=O)c1conn1,3.7484,67.01,-0.247,-0.0538,0.1932,0.100494,27.945,-469.996292,-469.988332,-469.987388,-470.029721,9
127180,CN(C=O)c1ncno1,0.6843,66.77,-0.2625,-0.038,0.2245,0.101592,27.404,-470.029042,-470.021153,-470.020208,-470.062184,9
127181,CN(C=O)c1cc[nH]n1,5.3147,73.91,-0.2187,0.0002,0.2189,0.126112,29.71,-434.11023,-434.101944,-434.100999,-434.145268,9
127182,CN(C=O)c1cn[nH]n1,2.717,69.85,-0.2352,-0.0222,0.213,0.114668,28.415,-450.149926,-450.141857,-450.140912,-450.183666,9
127183,CN(C=O)c1n[nH]nn1,2.8719,66.09,-0.2525,-0.0426,0.2099,0.10253,27.396,-466.191153,-466.18322,-466.182276,-466.224613,9
127184,CN(C=O)c1ccon1,4.6456,69.91,-0.2459,-0.0286,0.2173,0.112935,28.59,-453.958637,-453.950549,-453.949605,-453.992895,9
127185,CN(C=O)c1ncon1,2.4915,66.12,-0.2594,-0.0354,0.224,0.101758,27.325,-470.02734,-470.019525,-470.018581,-470.060335,9
127186,CN(C=O)c1cnon1,3.2276,66.23,-0.2631,-0.06,0.2031,0.100771,27.701,-469.980394,-469.97244,-469.971495,-470.014102,9
127187,CN(C=O)c1nnon1,1.2838,63.11,-0.2769,-0.0817,0.1952,0.088608,26.948,-486.026738,-486.018933,-486.017989,-486.059832,9
127188,CN1C(=N)C=NNC1=O,1.8318,71.35,-0.2486,-0.0575,0.1911,0.11523,28.75,-450.169402,-450.161619,-450.160675,-450.201879,9
127189,CN1C(=N)C=NOC1=O,3.4657,67.28,-0.2755,-0.0772,0.1983,0.101531,28.029,-470.014326,-470.006589,-470.005645,-470.046976,9
127190,CN1C(=O)NN=NC1=N,0.7709,67.81,-0.2645,-0.0806,0.1839,0.1026,28.045,-466.196418,-466.188639,-466.187695,-466.229216,9
127191,CN1C(=O)ON=NC1=N,2.471,64.26,-0.2864,-0.1053,0.1811,0.088567,27.811,-486.04884500000003,-486.040992,-486.040048,-486.081906,9
127192,CN1C(=N)NN=C1C#N,2.9002,73.29,-0.2191,-0.0534,0.1657,0.102139,29.568,-429.067104,-429.058614,-429.057669,-429.101068,9
127193,CN1C(=N)NN=C1C=O,2.1708,74.11,-0.2112,-0.0744,0.1368,0.112873,30.253,-450.139564,-450.130978,-450.130034,-450.17313,9
127194,CN1C(=N)NN=CC1=O,2.7875,71.42,-0.244,-0.0605,0.1835,0.114752,29.144,-450.160836,-450.152958,-450.152014,-450.193378,9
127195,CN1C(=N)NN=NC1=N,2.6603,73.42,-0.2479,-0.0723,0.1757,0.114377,29.394,-446.286997,-446.278868,-446.277924,-446.320516,9
127196,CN1C(=N)NN=NC1=O,4.3298,67.66,-0.2656,-0.0826,0.183,0.102087,28.381,-466.185303,-466.177439,-466.176495,-466.218188,9
127197,CN1C(=N)ON=C1C#C,3.8321,74.15,-0.2258,-0.0478,0.178,0.099909,30.067,-432.824168,-432.815718,-432.814774,-432.857893,9
127198,CN1C(=N)ON=C1C#N,2.3069,68.37,-0.2481,-0.0747,0.1734,0.08932,28.183,-448.921222,-448.913061,-448.912117,-448.955033,9
127199,CN1C(=N)ON=C1C=O,0.7302,68.27,-0.239,-0.0918,0.1473,0.10051,28.751,-470.003345,-469.995126,-469.994182,-470.036812,9
127200,CN1C(=N)ON=C1CN,2.6556,71.72,-0.2204,0.0094,0.2298,0.136643,32.296,-451.314986,-451.305823,-451.304879,-451.349647,9
127201,CN1C(=N)ON=C1CO,2.6915,68.58,-0.2223,-0.0077,0.2146,0.124417,31.274,-471.192832,-471.184093,-471.183149,-471.226548,9
127202,CN1C(=N)ON=CC1=N,1.726,72.9,-0.2497,-0.0696,0.1801,0.113488,29.183,-450.108643,-450.100615,-450.099671,-450.141944,9
127203,CN1C(=N)ON=CC1=O,0.22,67.34,-0.2668,-0.0804,0.1864,0.101237,28.237,-470.009432,-470.00165,-470.000706,-470.042104,9
127204,CN1C(=N)ON=NC1=N,0.5462,69.89,-0.2598,-0.0965,0.1633,0.100472,28.934,-466.144208,-466.136018,-466.135074,-466.17838,9
127205,CN1C(=N)ON=NC1=O,1.9768,64.29,-0.2807,-0.107,0.1738,0.087994,28.255,-486.041936,-486.033915,-486.032971,-486.075338,9
127206,Cn1c(n[nH]c1=O)C#C,2.6824,73.48,-0.2233,-0.0356,0.1877,0.101094,29.992,-432.877872,-432.869503,-432.868559,-432.911049,9
127207,Cn1c(n[nH]c1=O)C=O,2.0543,68.01,-0.2404,-0.0804,0.16,0.101397,28.636,-470.050312,-470.042134,-470.04119,-470.083404,9
127208,Cn1c(n[nH]c1=O)CO,2.2826,67.21,-0.2223,0.0034,0.2256,0.125402,31.265,-471.244193,-471.235402,-471.234458,-471.277905,9
127209,Cn1c(=O)cn[nH]c1=O,1.0957,65.98,-0.2707,-0.0687,0.202,0.10277,27.865,-470.070531,-470.062786,-470.061842,-470.103304,9
127210,Cn1c(=O)[nH]nnc1=O,2.6176,62.29,-0.2757,-0.0918,0.1839,0.089977,27.191,-486.093468,-486.085683,-486.084739,-486.126867,9
127211,Cn1c(noc1=O)C#C,5.6129,68.52,-0.254,-0.0565,0.1975,0.088139,28.749,-452.730988,-452.722843,-452.721899,-452.764156,9
127212,Cn1c(noc1=O)C#N,2.9121,63.0,-0.2799,-0.0844,0.1955,0.077557,26.879,-468.827092,-468.819251,-468.818306,-468.860163,9
127213,Cn1c(noc1=O)C=O,4.8805,62.5,-0.2701,-0.102,0.1682,0.08812,27.697,-489.900307,-489.892215,-489.891271,-489.933597,9
127214,Cn1c(noc1=O)CO,4.4685,63.25,-0.2531,-0.016,0.2372,0.112513,30.002,-491.099865,-491.091334,-491.09039,-491.133481,9
127215,Cn1c(=O)cnoc1=O,1.8434,61.99,-0.2962,-0.0895,0.2067,0.089065,27.196,-489.913785,-489.906093,-489.905149,-489.946615,9
127216,Cn1c(=O)nnoc1=O,1.9591,58.98,-0.3041,-0.1171,0.187,0.075663,27.316,-505.945366,-505.937361,-505.936417,-505.979268,9
127217,Cc1c(cn(n1)C)C#C,2.0944,86.67,-0.2162,0.0063,0.2226,0.135001,33.163,-380.875152,-380.865789,-380.864845,-380.91046,9
127218,Cn1cc(c(n1)N)C#C,1.7288,84.22,-0.1969,0.0082,0.2051,0.124536,32.91,-396.925031,-396.916093,-396.915149,-396.958789,9
127219,Cn1cc(c(n1)O)C#C,2.8833,79.74,-0.2102,0.0041,0.2143,0.112281,31.501,-416.801948,-416.793339,-416.792395,-416.835464,9
127220,Cc1c(cn(n1)C)C#N,4.996,80.21,-0.2512,-0.0155,0.2358,0.125023,30.803,-396.982312,-396.973392,-396.972448,-397.01723,9
127221,Cn1cc(c(n1)N)C#N,4.7299,77.63,-0.2201,-0.0125,0.2076,0.114554,30.574,-413.032587,-413.024108,-413.023164,-413.066001,9
127222,Cn1cc(c(n1)O)C#N,6.2392,73.21,-0.2414,-0.0178,0.2236,0.102358,29.08,-432.908812,-432.900684,-432.89974,-432.941948,9
127223,CN1C=C(C)C(=N)N=N1,5.1848,84.2,-0.2139,-0.0468,0.1671,0.136259,31.355,-414.172984,-414.164388,-414.163444,-414.20643,9
127224,Cc1cn(nc1C#C)C,2.8657,86.64,-0.2204,-0.0022,0.2183,0.135019,33.063,-380.87012,-380.860773,-380.859829,-380.905117,9
127225,Cc1cn(nc1C#N)C,6.5801,80.1,-0.2534,-0.0245,0.2288,0.124901,30.813,-396.976196,-396.967239,-396.966295,-397.011158,9
127226,Cc1cn(ncc1=O)C,5.4458,81.71,-0.2203,-0.0345,0.1859,0.136458,31.086,-418.044035,-418.03539,-418.034446,-418.077856,9
127227,Cc1cn(nnc1=O)C,7.0162,77.67,-0.2281,-0.0549,0.1732,0.123723,30.557,-434.068629,-434.060103,-434.059159,-434.102142,9
127228,Cc1cn(nc1C=O)C,5.5849,80.2,-0.2401,-0.0424,0.1978,0.135504,31.575,-418.045546,-418.036402,-418.035458,-418.080477,9
127229,Cc1cn(nc1CO)C,3.0831,80.27,-0.2259,0.0217,0.2476,0.159285,34.23,-419.231783,-419.222022,-419.221078,-419.267205,9
127230,CC(=O)c1cnn(c1)C,2.3027,78.48,-0.2392,-0.0297,0.2095,0.136089,31.189,-418.057162,-418.048222,-418.047278,-418.091899,9
127231,Cn1cc(cn1)C(=O)N,2.0282,74.18,-0.2429,-0.0056,0.2373,0.12589,30.785,-434.125984,-434.117314,-434.11637,-434.160466,9
127232,Cn1cc(cn1)C2CC2,2.2452,84.46,-0.2144,0.0264,0.2408,0.160932,31.316,-382.079821,-382.071248,-382.070304,-382.114226,9
127233,CN1C=C(C=N1)C1CN1,3.3267,80.06,-0.2231,0.0159,0.2389,0.149838,30.257,-398.119316,-398.110805,-398.109861,-398.155092,9
127234,CN1C=C(C=N1)C1CO1,3.5446,77.13,-0.2294,0.0175,0.2469,0.136942,29.529,-418.001876,-417.993543,-417.992599,-418.036193,9
127235,Cn1cc(cn1)N2CC2,2.5141,81.08,-0.1979,0.0246,0.2225,0.149053,30.416,-398.111519,-398.103089,-398.102145,-398.145894,9
127236,Cc1c(cn(n1)C)C=O,3.0537,80.06,-0.2419,-0.0374,0.2045,0.135865,31.46,-418.054345,-418.04532,-418.044376,-418.088747,9
127237,Cn1cc(c(n1)N)C=O,3.3424,77.63,-0.2185,-0.0331,0.1854,0.125277,31.191,-434.104553,-434.095874,-434.09493,-434.13811,9
127238,Cn1cc(c(n1)O)C=O,5.35,73.6,-0.234,-0.0484,0.1855,0.113701,28.853,-453.989439,-453.981508,-453.980563,-454.022117,9
127239,Cn1cc(cn1)CC#C,1.7489,80.55,-0.2311,0.0225,0.2536,0.135798,31.898,-380.858123,-380.849133,-380.848189,-380.89349,9
127240,Cn1cc(nn1)CC#C,3.8898,76.6,-0.2491,0.0006,0.2497,0.123753,30.971,-396.898333,-396.889579,-396.888635,-396.933015,9
127241,Cn1cc(cn1)CC#N,2.0926,75.64,-0.2473,0.0092,0.2565,0.125602,29.741,-396.966704,-396.958094,-396.95715,-397.002006,9
127242,Cn1cc(nn1)CC#N,2.8569,71.74,-0.2663,-0.0128,0.2536,0.113473,28.854,-413.006182,-412.997786,-412.996842,-413.040865,9
127243,Cn1cc(cn1)CC=O,2.1498,77.34,-0.235,-0.0199,0.215,0.135832,30.636,-418.03792,-418.028934,-418.027989,-418.074259,9
127244,Cn1cc(nn1)CC=O,4.1475,73.35,-0.2447,-0.0249,0.2198,0.12374,29.756,-434.077469,-434.068689,-434.067745,-434.113321,9
127245,Cn1cc(cn1)CCO,2.3704,79.61,-0.2293,0.024,0.2533,0.159931,33.167,-419.223779,-419.214257,-419.213313,-419.259608,9
127246,Cn1cc(nn1)CCO,3.5685,75.85,-0.2442,0.0011,0.2453,0.148027,32.208,-435.264595,-435.255316,-435.254372,-435.300092,9
127247,Cc1c(cn(n1)C)CO,1.6412,80.25,-0.2177,0.0343,0.252,0.158694,34.439,-419.229908,-419.219923,-419.218979,-419.266283,9
127248,Cn1cc(c(n1)N)CO,1.4779,77.15,-0.1929,0.0391,0.232,0.148108,34.048,-435.277971,-435.268244,-435.2673,-435.31402,9
127249,Cn1cc(c(n1)O)CO,1.0429,72.79,-0.2063,0.0338,0.2402,0.135809,32.865,-455.158816,-455.149361,-455.148417,-455.195125,9
127250,CN1C=C(N)C(=N)C=N1,3.6446,87.16,-0.1784,-0.0171,0.1614,0.138099,31.722,-414.198714,-414.190311,-414.189367,-414.232159,9
127251,CN1C=C(N)C(=N)N=N1,5.3446,82.9,-0.1935,-0.0331,0.1604,0.125703,31.13,-430.22777,-430.219543,-430.218599,-430.260411,9
127252,Cn1cc(c(n1)C#C)N,3.0175,84.41,-0.1961,0.0001,0.1962,0.124308,32.882,-396.914963,-396.905947,-396.905003,-396.949049,9
127253,Cn1cc(c(n1)C#N)N,6.5288,77.82,-0.2172,-0.0207,0.1965,0.114167,30.684,-413.021309,-413.012691,-413.011747,-413.055319,9
127254,Cn1cc(c(=O)cn1)N,5.433,80.48,-0.1968,-0.0287,0.1681,0.125914,30.714,-434.097305,-434.089061,-434.088117,-434.130607,9
127255,Cn1cc(c(=O)nn1)N,7.3096,76.38,-0.2131,-0.0439,0.1692,0.113283,30.215,-450.123535,-450.115435,-450.114491,-450.156125,9
127256,Cn1cc(c(n1)C=O)N,6.0585,78.13,-0.2131,-0.038,0.1751,0.124598,31.501,-434.09024,-434.081324,-434.080379,-434.124663,9
127257,Cn1cc(c(n1)CO)N,3.031,77.47,-0.1899,0.0242,0.214,0.148921,33.696,-435.27747,-435.268198,-435.267253,-435.311925,9
127258,Cn1cc(nn1)N=CN,2.3708,82.04,-0.2003,0.0065,0.2068,0.125402,30.973,-430.25676,-430.247981,-430.247037,-430.290932,9
127259,CC(=O)c1cn(nn1)C,3.6035,74.47,-0.2481,-0.0416,0.2066,0.123751,30.398,-434.094725,-434.0859,-434.084955,-434.129268,9
127260,Cn1cc(nn1)C(=N)N,1.6051,75.45,-0.2285,-0.0089,0.2196,0.12606,30.807,-430.262828,-430.254316,-430.253372,-430.29651,9
127261,Cn1cc(nn1)C(=O)N,2.7075,70.18,-0.2493,-0.0161,0.2332,0.113672,29.987,-450.167792,-450.15923,-450.158285,-450.201739,9
127262,Cn1cc(nn1)C2CC2,4.1787,80.13,-0.231,0.0038,0.2349,0.148855,30.396,-398.119604,-398.111229,-398.110285,-398.153776,9
127263,CN1C=C(N=N1)C1CN1,4.628,77.34,-0.2266,-0.0042,0.2224,0.138116,29.194,-414.162411,-414.154276,-414.153332,-414.196006,9
127264,CN1C=C(N=N1)C1CO1,3.5374,72.64,-0.2462,-0.0032,0.2429,0.12492,28.585,-434.04117,-434.033067,-434.032123,-434.07493,9
127265,Cn1cc(nn1)N2CC2,2.9339,77.25,-0.2382,0.0016,0.2398,0.137182,29.33,-414.154062,-414.145882,-414.144938,-414.188566,9
127266,Cn1cc(cn1)NC=N,4.5703,81.52,-0.1954,0.0192,0.2146,0.137951,31.201,-414.205548,-414.19682,-414.195876,-414.239824,9
127267,Cn1cc(nn1)NC=N,2.2995,76.14,-0.2109,0.0055,0.2164,0.126292,29.931,-430.253238,-430.244879,-430.243935,-430.286812,9
127268,Cn1cc(cn1)NC=O,5.6035,76.43,-0.214,0.0075,0.2214,0.125741,29.887,-434.108385,-434.099908,-434.098964,-434.142533,9
127269,Cn1cc(nn1)NC=O,1.0796,71.33,-0.2304,-0.0062,0.2242,0.113986,28.693,-450.154587,-450.146445,-450.1455,-450.188059,9
127270,CN1C=C(O)C(=N)C=N1,3.12,81.91,-0.1947,-0.0292,0.1655,0.126082,29.742,-434.081265,-434.073313,-434.072368,-434.114325,9
127271,Cn1cc(c(=O)cn1)O,4.7089,75.25,-0.2165,-0.0416,0.1749,0.113969,28.662,-453.978518,-453.970731,-453.969787,-454.011524,9
127272,Cn1cc(c(=O)nn1)O,6.0773,70.97,-0.2362,-0.0593,0.1769,0.101499,27.992,-470.002954,-469.995375,-469.994431,-470.035195,9
127273,CN1C=C([O-])C(C[NH3+])=N1,1.4529,77.26,-0.1934,0.0272,0.2206,0.149724,32.501,-435.280402,-435.271568,-435.270624,-435.314258,9
127274,Cn1cc(c(n1)CO)O,1.9696,73.0,-0.2045,0.0185,0.2229,0.136861,32.037,-455.156663,-455.14786,-455.146916,-455.190625,9
127275,CN1C=C(OC=N)C=N1,3.2066,76.27,-0.2317,0.0063,0.238,0.124906,29.838,-434.07322,-434.064623,-434.063679,-434.107901,9
127276,CN1C=C(OC=N)N=N1,3.8873,72.96,-0.2378,-0.0131,0.2247,0.113005,28.885,-450.116796,-450.108349,-450.107405,-450.15163,9
127277,Cn1cc(cn1)OC=O,4.4008,70.69,-0.2472,-0.0073,0.2399,0.112603,28.842,-453.976108,-453.967672,-453.966728,-454.010715,9
127278,Cn1cc(nn1)OC=O,5.9527,67.41,-0.2569,-0.0197,0.2371,0.100687,27.905,-470.017994,-470.009816,-470.008872,-470.051803,9
127279,Cn1cc2c(n1)CC=C2,1.7023,84.17,-0.201,0.0014,0.2025,0.13868,28.38,-380.899742,-380.892309,-380.891365,-380.931959,9
127280,Cn1cc2c(n1)C=CC2,2.2469,84.18,-0.2062,-0.0029,0.2033,0.138797,28.285,-380.89998,-380.892562,-380.891617,-380.93223,9
127281,Cn1cc2c(n1)CCC2,1.9103,84.08,-0.2189,0.0228,0.2417,0.16266,29.864,-382.105411,-382.097511,-382.096567,-382.138165,9
127282,Cn1cc2c(n1)NCC2,2.0005,81.27,-0.1847,0.0307,0.2154,0.151364,29.416,-398.146099,-398.138284,-398.13734,-398.178777,9
127283,Cn1cc2c(n1)OCC2,3.3036,76.72,-0.2025,0.0239,0.2264,0.138717,28.379,-418.021847,-418.014086,-418.013142,-418.05477,9
127284,Cn1cc2c(n1)COC2,3.2604,76.58,-0.2253,0.0128,0.2381,0.138296,28.343,-418.016735,-418.008799,-418.007855,-418.050442,9
127285,Cn1cc2c(n1)[nH]cn2,1.6723,75.44,-0.2114,-0.0011,0.2103,0.116395,26.797,-413.015146,-413.007943,-413.006999,-413.047685,9
127286,Cn1cc2c(n1)ocn2,2.2904,70.72,-0.2314,-0.0174,0.214,0.104021,25.219,-432.88293,-432.876022,-432.875078,-432.916211,9
127287,Cn1cc2c(n1)[nH]nn2,4.121,71.84,-0.2343,-0.0341,0.2002,0.104139,25.877,-429.026721,-429.019727,-429.018782,-429.058692,9
127288,Cn1cc2c(n1)onn2,5.6345,69.06,-0.2556,-0.061,0.1946,0.090428,25.602,-448.886283,-448.879256,-448.878312,-448.918091,9
127289,Cn1cc2c(n1)nc[nH]2,5.2295,75.66,-0.2145,-0.0029,0.2116,0.116305,26.94,-413.012869,-413.005674,-413.00473,-413.044769,9
127290,Cn1cc2c(n1)CCN2,2.0331,81.34,-0.1827,0.0263,0.209,0.151278,29.474,-398.140911,-398.133152,-398.132208,-398.173265,9
127291,Cn1cc2c(c1)nn[nH]2,5.5951,76.3,-0.1976,-0.0176,0.18,0.115382,27.538,-412.983385,-412.97609,-412.975146,-413.015234,9
127292,Cn1cc2c(n1)nco2,3.5793,70.92,-0.2369,-0.0202,0.2166,0.104079,25.24,-432.880255,-432.873452,-432.872507,-432.91193,9
127293,Cn1cc2c(n1)CCO2,0.6243,76.94,-0.1984,0.0202,0.2185,0.13849,28.552,-418.016181,-418.00844,-418.007495,-418.048885,9
127294,Cn1cc2c(n1)OCO2,2.0909,69.37,-0.1991,0.0198,0.2188,0.114476,27.104,-453.929656,-453.922213,-453.921269,-453.961876,9
127295,Cn1cc2c(c1)onn2,6.0961,73.09,-0.2188,-0.0444,0.1745,0.10197,26.862,-432.84462,-432.837373,-432.836429,-432.876988,9
127296,Cn1cc2c(n1)nno2,5.32,69.35,-0.2472,-0.0647,0.1826,0.090244,25.714,-448.883563,-448.87649,-448.875546,-448.915502,9
127297,CN1C=CC(=N)C(N)=N1,3.2185,85.95,-0.1816,-0.0096,0.172,0.138233,31.849,-414.20932,-414.200944,-414.2,-414.24229,9
127298,CN1C=CC(=N)C(O)=N1,5.0428,80.92,-0.193,-0.0205,0.1725,0.126041,30.238,-434.08139,-434.07323,-434.072286,-434.115224,9
127299,CC(=O)c1ccn(n1)C,4.7217,78.55,-0.2388,-0.0338,0.205,0.135801,31.346,-418.057705,-418.048712,-418.047768,-418.09262,9
127300,Cn1ccc(n1)C(=O)N,4.8323,74.03,-0.2408,-0.0124,0.2284,0.125425,31.092,-434.129941,-434.121014,-434.12007,-434.165195,9
127301,Cn1ccc(n1)C2CC2,1.9027,84.67,-0.2184,0.0287,0.2471,0.160789,31.417,-382.083254,-382.074669,-382.073724,-382.117858,9
127302,CN1C=CC(=N1)C1CN1,3.756,80.46,-0.217,0.0143,0.2313,0.150007,30.198,-398.125164,-398.116798,-398.115853,-398.159535,9
127303,CN1C=CC(=N1)C1CO1,3.4569,76.71,-0.2363,0.0109,0.2472,0.13683,29.576,-418.0029,-417.994521,-417.993577,-418.038129,9
127304,Cn1ccc(n1)N2CC2,2.2078,81.2,-0.2027,0.0294,0.2321,0.149127,30.409,-398.118117,-398.109736,-398.108792,-398.152288,9
127305,Cc1c(=O)ccn(n1)C,5.2637,81.61,-0.2198,-0.031,0.1888,0.136278,31.217,-418.046688,-418.038026,-418.037081,-418.081036,9
127306,Cn1ccc(=O)c(n1)N,4.4014,79.39,-0.1993,-0.0222,0.1771,0.12599,30.93,-434.108031,-434.099787,-434.098842,-434.140842,9
127307,Cn1ccc(=O)c(n1)O,6.3686,74.75,-0.2148,-0.0308,0.184,0.113751,29.277,-453.976673,-453.96875,-453.967806,-454.009543,9
127308,Cn1ccc(n1)CC#C,2.471,81.44,-0.2353,0.0206,0.2559,0.13565,31.986,-380.860785,-380.851784,-380.85084,-380.896452,9
127309,Cn1ccc(n1)CC#N,5.2568,76.44,-0.2515,0.0066,0.2582,0.12548,29.816,-396.969649,-396.961044,-396.9601,-397.005169,9
127310,Cn1ccc(n1)CC=O,4.3667,77.53,-0.2357,-0.0196,0.2161,0.135713,30.731,-418.041173,-418.032215,-418.031271,-418.077212,9
127311,Cn1ccc(n1)CCO,2.9861,79.71,-0.2329,0.0249,0.2578,0.159712,33.288,-419.226491,-419.216925,-419.215981,-419.262762,9
127312,Cn1ccc(n1)NC=N,1.5975,81.5,-0.1988,0.0175,0.2163,0.138207,30.932,-414.214546,-414.205927,-414.204982,-414.248778,9
127313,Cn1ccc(n1)NC=O,3.5376,76.31,-0.218,0.0051,0.2231,0.125944,29.683,-434.117146,-434.108748,-434.107804,-434.151284,9
127314,CN1C=CC(OC=N)=N1,4.8578,76.3,-0.2279,0.0052,0.2331,0.125033,29.854,-434.082309,-434.073718,-434.072774,-434.116998,9
127315,Cn1ccc(n1)OC=O,5.9442,70.7,-0.2451,-0.004,0.2411,0.112721,28.856,-453.984266,-453.975886,-453.974942,-454.018669,9
127316,Cn1ccc2c1cn[nH]2,2.7535,78.05,-0.1983,0.0138,0.212,0.128001,28.039,-396.956066,-396.948628,-396.947684,-396.988385,9
127317,Cn1ccc2c1cno2,5.1617,74.36,-0.217,-0.0118,0.2052,0.115064,26.696,-416.806931,-416.799795,-416.798851,-416.839086,9
127318,Cn1ccc2c1nn[nH]2,3.8085,74.39,-0.2142,-0.0078,0.2064,0.11594,26.968,-412.993069,-412.985829,-412.984885,-413.02529,9
127319,Cn1ccc2c1nno2,5.325,71.44,-0.2311,-0.0393,0.1918,0.102287,26.453,-432.849379,-432.842126,-432.841182,-432.882422,9
127320,Cn1ccc2c1[nH]nc2,4.0175,77.27,-0.1961,0.0271,0.2231,0.127443,28.393,-396.951815,-396.944092,-396.943147,-396.98516,9
127321,Cn1ccc2c1[nH]nn2,6.2671,73.75,-0.2113,0.0019,0.2133,0.115261,27.37,-412.984852,-412.977386,-412.976442,-413.01845,9
127322,Cn1ccc2c1onc2,3.7406,73.63,-0.2133,0.0019,0.2152,0.114879,26.915,-416.807058,-416.799854,-416.79891,-416.839107,9
127323,CN1C=CC2=C1ON=N2,3.9228,79.64,-0.1978,-0.0665,0.1313,0.100906,28.95,-432.889581,-432.881448,-432.880504,-432.922653,9
127324,Cn1ccn2c1nnc2,5.9791,72.95,-0.2079,0.0067,0.2146,0.115592,26.611,-413.006027,-412.998858,-412.997914,-413.038098,9
127325,Cn1ccn2c1ncn2,4.4007,72.76,-0.2178,0.013,0.2308,0.116312,26.161,-413.019779,-413.012666,-413.011722,-413.052078,9
127326,Cn1ccn2c1nnn2,7.1446,69.06,-0.2352,-0.0132,0.222,0.103535,25.511,-429.031513,-429.024521,-429.023577,-429.063531,9
127327,CN1C=NC(=N)C(C)=N1,4.3342,82.8,-0.2189,-0.0353,0.1836,0.137214,30.969,-414.207906,-414.199416,-414.198472,-414.241282,9
127328,CN1C=NC(=N)C(N)=N1,3.4962,80.34,-0.2009,-0.0169,0.184,0.126684,30.825,-430.270694,-430.262411,-430.261467,-430.303522,9
127329,CC(=O)c1ncn(n1)C,5.0497,73.78,-0.2432,-0.0438,0.1994,0.12435,30.149,-434.114414,-434.105677,-434.104733,-434.14879,9
127330,Cn1cnc(n1)C(=N)N,3.7079,74.92,-0.2258,-0.0129,0.2129,0.126626,30.487,-430.281844,-430.273444,-430.2725,-430.315362,9
127331,Cn1cnc(n1)C(=O)N,5.1441,69.58,-0.2436,-0.0205,0.2231,0.114236,29.751,-450.187655,-450.179164,-450.178219,-450.221492,9
127332,Cn1cnc(n1)C2CC2,2.5782,80.36,-0.2331,0.0156,0.2487,0.149806,30.014,-398.14979,-398.141558,-398.140613,-398.183303,9
127333,CN1C=NC(=N1)C1CN1,4.3072,76.8,-0.2286,0.0054,0.234,0.138832,28.918,-414.190115,-414.182065,-414.181121,-414.223468,9
127334,CN1C=NC(=N1)C1CO1,4.057,72.79,-0.2513,0.0032,0.2545,0.12573,28.269,-434.067084,-434.05908,-434.058135,-434.100549,9
127335,Cn1cnc(n1)N2CC2,2.8902,76.76,-0.2141,0.016,0.2301,0.138016,29.062,-414.18292,-414.174812,-414.173868,-414.216525,9
127336,Cc1c(=O)ncn(n1)C,5.7785,76.47,-0.2343,-0.0467,0.1876,0.124757,30.12,-434.103758,-434.095367,-434.094422,-434.137128,9
127337,Cn1cnc(=O)c(n1)N,5.2418,74.04,-0.2192,-0.0307,0.1884,0.114275,29.948,-450.166707,-450.158518,-450.157574,-450.199549,9
127338,Cn1cnc(=O)c(n1)O,5.1,68.93,-0.2456,-0.0481,0.1975,0.1028,27.427,-470.043743,-470.036306,-470.035362,-470.075868,9
127339,Cn1cnc(n1)CC#C,3.3895,76.87,-0.2542,0.0072,0.2614,0.124542,30.688,-396.923262,-396.914578,-396.913633,-396.957861,9
127340,Cn1cnc(n1)CC#N,6.2127,71.85,-0.2746,-0.0077,0.2669,0.114357,28.523,-413.031581,-413.023289,-413.022345,-413.066056,9
127341,Cn1cnc(n1)CC=O,5.1354,72.54,-0.2426,-0.0198,0.2228,0.124412,29.538,-434.104374,-434.095692,-434.094748,-434.139465,9
127342,Cn1cnc(n1)CCO,3.4653,75.22,-0.2514,0.0123,0.2636,0.148553,32.0,-435.291112,-435.281831,-435.280886,-435.326544,9
127343,Cn1cnc(n1)N=CN,1.6119,81.31,-0.2036,0.0062,0.2098,0.126141,30.663,-430.284149,-430.275456,-430.274512,-430.318012,9
127344,Cn1cnc(n1)NC=N,4.4966,78.67,-0.2123,0.0066,0.2189,0.12691,29.69,-430.281783,-430.273371,-430.272427,-430.315448,9
127345,Cn1cnc(n1)NC=O,5.2104,72.15,-0.2322,-0.0027,0.2295,0.114373,28.531,-450.173459,-450.165206,-450.164262,-450.207583,9
127346,CN1C=NC(OC=N)=N1,5.3659,72.22,-0.2419,-0.0008,0.2411,0.113864,28.5,-450.146094,-450.137766,-450.136822,-450.18041,9
127347,Cn1cnc(n1)OC=O,6.494,66.74,-0.2598,-0.0102,0.2495,0.101474,27.565,-470.047109,-470.038963,-470.038019,-470.081061,9
127348,Cn1cnc2c1cn[nH]2,3.3238,73.29,-0.2167,0.001,0.2177,0.11701,26.493,-413.014584,-413.007538,-413.006594,-413.046161,9
127349,Cn1cnc2c1cno2,6.3367,69.53,-0.2335,-0.0246,0.2089,0.103927,25.285,-432.863635,-432.856832,-432.855888,-432.895094,9
127350,Cn1cnc2c1nn[nH]2,3.167,69.53,-0.2316,-0.0203,0.2113,0.104792,25.493,-429.048156,-429.041254,-429.04031,-429.079782,9
127351,Cn1cnc2c1nno2,5.861,66.57,-0.2461,-0.0524,0.1936,0.091031,25.164,-448.902552,-448.895644,-448.8947,-448.934153,9
127352,Cn1cnc2c1[nH]nc2,5.3912,73.04,-0.215,0.0132,0.2282,0.116383,26.948,-413.006723,-412.999428,-412.998484,-413.03862,9
127353,Cn1cnc2c1[nH]nn2,7.7632,69.51,-0.2293,-0.0112,0.2181,0.104103,25.988,-429.039459,-429.032414,-429.031469,-429.07113,9
127354,Cn1cnc2c1onc2,4.0637,69.42,-0.2307,-0.011,0.2197,0.103468,25.61,-432.859821,-432.85285,-432.851906,-432.891695,9
127355,CN1C=NC2=C1ON=N2,3.33,75.41,-0.2193,-0.0779,0.1414,0.089699,27.466,-448.948899,-448.941001,-448.940057,-448.981912,9
127356,Cn1cnc2c1n[nH]c2,1.6844,73.86,-0.2112,-0.0007,0.2104,0.116825,26.584,-413.01308,-413.005994,-413.00505,-413.044834,9
127357,Cn1cnc2c1noc2,3.1321,69.98,-0.2293,-0.0314,0.1979,0.103637,25.459,-432.860327,-432.853458,-432.852513,-432.89199,9
127358,Cn1cnc2c1c[nH]n2,5.5761,73.92,-0.2126,-0.0026,0.21,0.116794,26.588,-413.01057,-413.003545,-413.002601,-413.042123,9
127359,Cn1cnc2c1con2,6.7404,69.96,-0.2301,-0.0341,0.196,0.103634,25.448,-432.857036,-432.850226,-432.849282,-432.888504,9
127360,Cn1cnc2c1non2,6.1741,66.02,-0.2642,-0.0634,0.2008,0.09142,24.642,-448.882492,-448.875761,-448.874817,-448.914038,9
127361,CN1C=NN(C=O)C1=N,4.3945,71.95,-0.2243,-0.0332,0.1911,0.113314,29.247,-450.153114,-450.144755,-450.143811,-450.186835,9
127362,Cn1cnn(c1=O)C=O,5.4156,66.8,-0.2495,-0.0396,0.21,0.101631,27.921,-470.062866,-470.054816,-470.053871,-470.096064,9
127363,Cn1cnn2c1ncc2,3.1883,73.04,-0.2083,0.0076,0.216,0.116289,26.187,-413.013771,-413.006703,-413.005758,-413.045766,9
127364,Cn1cnn2c1nnc2,5.5548,68.63,-0.2329,-0.0118,0.2212,0.104293,25.167,-429.043801,-429.036891,-429.035947,-429.075653,9
127365,Cn1cnn2c1ncn2,5.2591,68.37,-0.2466,-0.0053,0.2413,0.104982,24.73,-429.056153,-429.049322,-429.048378,-429.088045,9
127366,Cn1cnn2c1nnn2,7.563,64.73,-0.2658,-0.0304,0.2354,0.092081,24.151,-445.066046,-445.059305,-445.058361,-445.097809,9
127367,CN1C=NNC(=N)C1=N,2.6442,77.21,-0.2111,-0.0237,0.1874,0.127318,29.954,-430.257258,-430.249229,-430.248284,-430.289944,9
127368,CN1C=NNC(=N)C1=O,4.1596,73.01,-0.2198,-0.0366,0.1832,0.114374,29.303,-450.14977,-450.141671,-450.140727,-450.182984,9
127369,CN1C=NNC(=O)C1=N,3.4918,71.79,-0.2261,-0.0365,0.1897,0.115437,28.694,-450.161757,-450.153983,-450.153039,-450.194193,9
127370,CN1C=NOC(=N)C1=N,2.9191,72.79,-0.2404,-0.0456,0.1948,0.113812,29.064,-450.107781,-450.099807,-450.098863,-450.14068,9
127371,CN1C=NOC(=N)C1=O,4.3284,68.82,-0.2535,-0.0587,0.1948,0.100782,28.433,-469.999147,-469.991039,-469.990095,-470.033109,9
127372,CN1C=NOC(=O)C1=N,4.7956,67.6,-0.2536,-0.0608,0.1928,0.101652,28.098,-470.006479,-469.998694,-469.99775,-470.03913,9
127373,Cn1cnoc(=O)c1=O,6.0359,63.32,-0.2721,-0.0735,0.1987,0.088651,27.518,-489.897396,-489.889459,-489.888515,-489.931272,9
127374,CN1CC1C1=CC=NN1,1.5159,78.57,-0.2321,0.0131,0.2452,0.149862,30.18,-398.114672,-398.106599,-398.105655,-398.148244,9
127375,CN1CC1C1=CC=NO1,1.8855,76.98,-0.2327,-0.0199,0.2128,0.136722,29.231,-417.968629,-417.960786,-417.959842,-418.001535,9
127376,CN1CC1C1=CN=NN1,3.9633,74.93,-0.2422,-0.009,0.2333,0.137666,29.199,-414.15005,-414.142094,-414.14115,-414.18401,9
127377,CN1CC1C1=CN=NO1,2.8472,73.84,-0.2439,-0.0452,0.1987,0.124125,28.852,-434.010097,-434.002267,-434.001323,-434.042947,9
127378,CN1CC1C1=CNN=C1,1.7453,78.36,-0.2201,0.0161,0.2362,0.149877,30.236,-398.113135,-398.105049,-398.104105,-398.14671,9
127379,CN1CC1C1=CNN=N1,3.7092,75.64,-0.2209,-0.0061,0.2148,0.13785,29.228,-414.152817,-414.14499,-414.144046,-414.185672,9
127380,CN1CC1C1=CON=C1,2.0137,74.62,-0.2339,-0.0182,0.2157,0.13664,29.22,-417.962228,-417.954325,-417.953381,-417.995541,9
127381,CN1CC1C1=CON=N1,2.3133,72.03,-0.2349,-0.0449,0.19,0.124186,28.727,-434.007136,-433.999335,-433.998391,-434.04006,9
127382,CN1CC1C1=NC=NN1,1.6294,75.35,-0.2328,-0.0005,0.2323,0.138711,28.88,-414.180866,-414.173087,-414.172142,-414.213674,9
127383,CN1CC1C1=NC=NO1,0.9609,72.43,-0.2466,-0.0347,0.2119,0.125326,28.04,-434.032848,-434.0252,-434.024256,-434.065579,9
127384,CN1CC1C1=NNC=C1,3.1528,79.14,-0.215,0.0142,0.2291,0.149894,30.293,-398.116597,-398.108606,-398.107662,-398.149567,9
127385,CN1CC1C1=NNC=N1,3.7596,74.93,-0.2222,0.0003,0.2225,0.138457,29.013,-414.178989,-414.171191,-414.170247,-414.211871,9
127386,CN1CC1C1=NNN=C1,1.1201,74.97,-0.2266,-0.0114,0.2151,0.138463,28.988,-414.157928,-414.150104,-414.14916,-414.190896,9
127387,CN1CC1C1=NOC=C1,2.1014,75.33,-0.2317,-0.0189,0.2127,0.136709,29.235,-417.966268,-417.95844,-417.957496,-417.999312,9
127388,CN1CC1C1=NOC=N1,0.9301,71.21,-0.2385,-0.0341,0.2044,0.125236,28.059,-434.030544,-434.022885,-434.021941,-434.063469,9
127389,CN1CC1C1=NON=C1,2.3485,71.64,-0.2442,-0.0519,0.1922,0.124605,28.32,-433.990132,-433.982418,-433.981474,-434.023141,9
127390,CN1CC1C1=NON=N1,2.1723,68.27,-0.2522,-0.0764,0.1758,0.112154,27.712,-450.033984,-450.026358,-450.025414,-450.066845,9
127391,CN1Cc2cn[nH]c2C1,2.4055,78.8,-0.2083,0.0245,0.2328,0.151212,29.015,-398.132929,-398.125377,-398.124433,-398.164865,9
127392,CN1Cc2cnoc2C1,3.3174,75.14,-0.219,-0.0096,0.2094,0.137942,28.066,-417.982756,-417.975364,-417.974419,-418.014651,9
127393,CN1Cc2c(nn[nH]2)C1,4.4817,75.11,-0.2174,-0.0013,0.2162,0.13889,28.151,-414.167185,-414.159772,-414.158827,-414.199056,9
127394,CN1CC2=C(C1)N=NO2,3.8522,79.85,-0.2283,-0.0671,0.1612,0.123688,30.238,-434.055379,-434.046943,-434.045999,-434.088766,9
127395,CN1Cc2c[nH]nc2C1,2.1094,79.08,-0.2034,0.02,0.2234,0.150969,29.206,-398.136193,-398.12866,-398.127716,-398.168035,9
127396,CN1Cc2conc2C1,3.3558,75.0,-0.2202,-0.0118,0.2084,0.137864,28.136,-417.986302,-417.978971,-417.978027,-418.018065,9
127397,CN1Cc2c(n[nH]n2)C1,0.837,74.92,-0.2138,-0.007,0.2068,0.139331,28.091,-414.175976,-414.168596,-414.167652,-414.207757,9
127398,CN1Cc2c(non2)C1,4.4051,71.24,-0.234,-0.0453,0.1887,0.125551,27.456,-434.010527,-434.003287,-434.002343,-434.042249,9
127399,CN1CCc2c1cn[nH]2,2.8028,78.99,-0.1803,0.0265,0.2068,0.151471,29.246,-398.133601,-398.126039,-398.125095,-398.165471,9
127400,CN1CCc2c1cno2,3.8486,75.31,-0.1966,-0.0068,0.1898,0.138237,28.217,-417.982991,-417.97561,-417.974666,-418.014813,9
127401,CN1CCc2c1nn[nH]2,4.6826,75.44,-0.1919,0.0022,0.1942,0.139306,28.309,-414.171484,-414.164018,-414.163074,-414.203381,9
127402,CN1CCc2c1nno2,4.6708,72.31,-0.2056,-0.0363,0.1693,0.125431,28.085,-434.025851,-434.018367,-434.017423,-434.057787,9
127403,CN1CCc2c1[nH]nc2,3.3377,79.18,-0.1842,0.042,0.2262,0.151412,29.41,-398.136807,-398.129129,-398.128185,-398.168835,9
127404,CN1CCc2c1[nH]nn2,5.4041,75.79,-0.1973,0.0152,0.2124,0.139007,28.622,-414.171229,-414.163686,-414.162742,-414.203187,9
127405,CN1CCc2c1onc2,4.1392,76.41,-0.1958,0.0129,0.2087,0.138346,28.386,-417.992417,-417.984877,-417.983933,-418.024468,9
127406,CN1CCC2=C1ON=N2,4.7523,80.43,-0.2178,-0.0557,0.1621,0.124703,30.189,-434.085695,-434.076991,-434.076046,-434.119706,9
127407,CN1CCc2c1n[nH]c2,1.844,79.37,-0.183,0.0313,0.2143,0.151123,29.72,-398.143999,-398.136213,-398.135269,-398.176094,9
127408,CN1CCc2c1noc2,3.9299,75.39,-0.2105,0.0057,0.2162,0.138364,28.393,-417.9972,-417.989686,-417.988742,-418.029239,9
127409,CN1CCc2c1c[nH]n2,2.0213,79.3,-0.1815,0.0275,0.209,0.151023,29.711,-398.138528,-398.130847,-398.129903,-398.170462,9
127410,CN1CCc2c1n[nH]n2,1.7063,75.34,-0.1969,0.0045,0.2014,0.139379,28.692,-414.183409,-414.175731,-414.174787,-414.215508,9
127411,CN1CCc2c1con2,4.0583,75.25,-0.2018,-0.002,0.1998,0.138129,28.459,-417.989911,-417.982498,-417.981554,-418.021739,9
127412,CN1CCc2c1non2,5.4274,71.77,-0.2252,-0.0273,0.198,0.12601,27.779,-434.021737,-434.01428,-434.013336,-434.0538,9
127413,CN1CCn2c1ccn2,3.5564,79.32,-0.1928,0.0391,0.232,0.151397,28.679,-398.143939,-398.136426,-398.135482,-398.175888,9
127414,CN1CCn2c1ncn2,4.1494,74.44,-0.2093,0.0292,0.2385,0.140164,27.456,-414.209506,-414.202103,-414.201159,-414.241485,9
127415,CN1CCn2c1cnn2,5.9092,75.07,-0.2089,0.0152,0.2241,0.139312,27.796,-414.177333,-414.169932,-414.168988,-414.209243,9
127416,Cc1c(nn(n1)C)C#C,0.8066,82.68,-0.233,-0.0174,0.2156,0.123446,31.856,-396.916742,-396.907574,-396.90663,-396.951891,9
127417,Cc1c(nn(n1)C)C#N,4.6356,76.32,-0.268,-0.04,0.228,0.113216,29.67,-413.020972,-413.012168,-413.011224,-413.056396,9
127418,Cc1c(nn(c1C)C)C,2.234,87.92,-0.2144,0.0368,0.2512,0.181189,36.852,-383.318285,-383.307696,-383.306752,-383.354304,9
127419,Cc1c(nn(c1N)C)C,2.894,84.53,-0.1984,0.044,0.2424,0.170494,36.556,-399.364379,-399.354027,-399.353082,-399.399659,9
127420,Cc1c(nn(c1O)C)C,2.4691,80.28,-0.2047,0.0466,0.2513,0.157738,35.73,-419.24279,-419.232455,-419.231511,-419.278601,9
127421,Cc1c(nn(n1)C)C=O,3.5802,76.12,-0.252,-0.0552,0.1968,0.123921,30.416,-434.091671,-434.082698,-434.081754,-434.126697,9
127422,Cc1c(nn(n1)C)CO,1.5294,76.33,-0.2418,0.0007,0.2424,0.147725,33.05,-435.278455,-435.26885,-435.267905,-435.31413,9
127423,Cc1c(c(n(n1)C)C)N,1.5619,84.45,-0.1979,0.0361,0.234,0.170213,36.602,-399.361466,-399.350876,-399.349932,-399.397769,9
127424,Cc1c(c(n(n1)C)N)N,1.9746,80.62,-0.1942,0.0463,0.2405,0.160116,35.897,-415.408789,-415.398796,-415.397852,-415.443428,9
127425,Cc1c(c(n(n1)C)O)N,1.8674,76.34,-0.2035,0.0458,0.2493,0.147666,34.688,-435.28885,-435.278992,-435.278048,-435.324781,9
127426,Cc1c(c(n(n1)C)C)O,0.844,80.87,-0.1962,0.0336,0.2298,0.157683,35.81,-419.239508,-419.229139,-419.228195,-419.275189,9
127427,Cc1c(c(n(n1)C)N)O,1.7194,77.13,-0.1935,0.0398,0.2333,0.147013,35.411,-435.284476,-435.274367,-435.273423,-435.31951,9
127428,Cc1c(c(n(n1)C)O)O,2.0251,72.77,-0.2018,0.0419,0.2436,0.134623,34.349,-455.162104,-455.152303,-455.151358,-455.196982,9
127429,Cc1cc(n(n1)C)C#C,1.3894,87.74,-0.2265,-0.0154,0.2111,0.13505,32.999,-380.874367,-380.865026,-380.864081,-380.910137,9
127430,Cc1cc(n(n1)C)C#N,2.5445,81.2,-0.2566,-0.0386,0.2179,0.124843,30.803,-396.978175,-396.969197,-396.968253,-397.01419,9
127431,Cc1cc(n(n1)C)C=O,2.3751,81.11,-0.2496,-0.0597,0.1899,0.135572,31.54,-418.049958,-418.040883,-418.039939,-418.084512,9
127432,Cc1cc(n(n1)C)CO,1.2791,80.46,-0.2301,0.0142,0.2443,0.159528,34.092,-419.23413,-419.224592,-419.223648,-419.26874,9
127433,CN1N=C(C)C=CC1=N,2.6507,86.68,-0.1994,-0.0473,0.1522,0.148706,32.025,-398.153649,-398.14513,-398.144186,-398.186647,9
127434,Cc1ccc(=O)n(n1)C,3.201,80.5,-0.2262,-0.0547,0.1714,0.136441,31.038,-418.059461,-418.051011,-418.050066,-418.092609,9
127435,CN1N=C(C)C=NC1=N,2.9784,82.74,-0.214,-0.0691,0.1449,0.136861,31.039,-414.204286,-414.195832,-414.194888,-414.237525,9
127436,Cc1cnc(=O)n(n1)C,4.4163,76.56,-0.2437,-0.0776,0.1661,0.124471,30.095,-434.106849,-434.098476,-434.097531,-434.14017,9
127437,Cc1nn(c(=O)n1C)C,2.9604,75.92,-0.2083,0.0241,0.2324,0.147559,33.205,-435.326509,-435.316988,-435.316044,-435.360911,9
127438,Cc1nc(n(n1)C)C#C,2.6086,82.54,-0.2411,-0.0294,0.2117,0.12378,31.714,-396.936362,-396.927378,-396.926434,-396.970495,9
127439,Cc1nc(n(n1)C)C#N,3.4504,76.29,-0.2712,-0.0544,0.2168,0.113397,29.666,-413.037486,-413.028847,-413.027902,-413.071499,9
127440,Cc1nc(n(n1)C)C=O,4.1257,76.21,-0.2642,-0.0732,0.191,0.12382,30.502,-434.107674,-434.098682,-434.097738,-434.142514,9
127441,Cc1nc(n(n1)C)CO,1.3659,75.47,-0.2443,0.0033,0.2476,0.148195,32.908,-435.300527,-435.291169,-435.290225,-435.335079,9
127442,CN1N=C(C)N=CC1=N,0.7197,82.56,-0.2136,-0.0672,0.1464,0.136688,31.163,-414.202895,-414.194441,-414.193497,-414.235988,9
127443,Cc1ncc(=O)n(n1)C,2.2393,76.39,-0.2404,-0.0756,0.1648,0.124465,30.178,-434.106452,-434.098067,-434.097123,-434.139733,9
127444,Cc1cc(nn1C)C#C,3.3847,87.19,-0.2205,0.0015,0.2219,0.135172,32.96,-380.871406,-380.862262,-380.861318,-380.905547,9
127445,Cc1cc(nn1C)C#N,7.219,80.45,-0.255,-0.0214,0.2336,0.125095,30.704,-396.977612,-396.968902,-396.967957,-397.011428,9
127446,Cn1c(cc(n1)C#C)N,3.9691,83.65,-0.2098,0.0044,0.2142,0.124437,32.718,-396.917275,-396.908355,-396.907411,-396.950826,9
127447,Cn1c(cc(n1)C#N)N,7.673,77.05,-0.2313,-0.018,0.2133,0.114281,30.514,-413.023792,-413.015281,-413.014337,-413.057126,9
127448,Cn1c(cc(n1)C#C)O,3.2526,79.14,-0.2171,0.0006,0.2177,0.111821,31.79,-416.79521,-416.786411,-416.785467,-416.82907,9
127449,Cn1c(cc(n1)C#N)O,6.7171,72.66,-0.243,-0.0221,0.221,0.10162,29.53,-432.901158,-432.892721,-432.891777,-432.93563,9
127450,Cc1cc(nn1C)C=O,6.0302,80.4,-0.2407,-0.0398,0.201,0.135595,31.475,-418.048558,-418.039581,-418.038637,-418.082718,9
127451,Cn1c(cc(n1)C=O)N,6.6378,77.03,-0.2226,-0.0378,0.1848,0.124824,31.259,-434.094419,-434.085667,-434.084723,-434.128011,9
127452,Cn1c(cc(n1)C=O)O,5.9461,72.66,-0.2334,-0.0416,0.1919,0.112107,30.335,-453.972176,-453.963477,-453.962533,-454.006541,9
127453,Cc1nc(nn1C)C=O,6.5019,75.41,-0.2491,-0.0477,0.2013,0.123953,30.412,-434.112729,-434.103758,-434.102814,-434.14784,9
127454,Cn1c(nc(n1)C=O)N,6.719,72.36,-0.2406,-0.0454,0.1952,0.11357,30.027,-450.163795,-450.155264,-450.15432,-450.197327,9
127455,Cn1c(nc(n1)C=O)O,5.2505,68.0,-0.2527,-0.0529,0.1999,0.101297,28.693,-470.043734,-470.035443,-470.034499,-470.077608,9
127456,Cn1c(nc(n1)CN)O,3.3848,71.43,-0.2285,0.0263,0.2548,0.137776,32.204,-451.352876,-451.343734,-451.342789,-451.387672,9
127457,CN1N=C(CN)OC1=N,1.1983,73.32,-0.2079,0.0102,0.2181,0.136588,32.355,-451.331949,-451.32265,-451.321705,-451.367139,9
127458,Cc1cc(nn1C)CO,1.7124,80.59,-0.2252,0.0296,0.2548,0.158852,34.332,-419.23097,-419.22112,-419.220175,-419.266733,9
127459,Cn1c(cc(n1)CO)N,1.9613,77.11,-0.2029,0.0371,0.24,0.148131,34.081,-435.277067,-435.267452,-435.266508,-435.312147,9
127460,Cn1c(cc(n1)CO)O,1.7498,72.75,-0.2119,0.0369,0.2487,0.135498,33.193,-455.155491,-455.145971,-455.145027,-455.191018,9
127461,Cc1nc(nn1C)CO,4.9136,75.21,-0.246,0.0063,0.2523,0.147799,32.937,-435.300669,-435.291063,-435.290119,-435.336692,9
127462,Cn1c(nc(n1)CO)N,5.0588,71.66,-0.2264,0.0228,0.2492,0.137342,32.599,-451.35099,-451.341796,-451.340852,-451.385504,9
127463,Cn1c(nc(n1)CO)O,3.7946,67.5,-0.2402,0.0211,0.2613,0.125002,31.375,-471.23095,-471.221989,-471.221045,-471.265509,9
127464,Cn1c(=O)[nH]c(n1)CO,2.4378,68.74,-0.2185,0.005,0.2234,0.125071,31.262,-471.245643,-471.236773,-471.235829,-471.279931,9
127465,CN1N=C(CO)OC1=N,0.7318,69.89,-0.2137,0.0037,0.2174,0.123585,31.664,-471.207895,-471.198684,-471.19774,-471.242903,9
127466,Cn1c(=O)oc(n1)CO,2.1925,64.48,-0.2432,-0.0028,0.2404,0.112089,30.23,-491.117124,-491.108328,-491.107383,-491.151268,9
127467,Cn1nc(c(n1)N)C#C,1.5207,80.61,-0.209,-0.0145,0.1946,0.112931,31.651,-412.965914,-412.957185,-412.956241,-412.999648,9
127468,Cn1nc(c(n1)N)C#N,4.7452,74.12,-0.2343,-0.0365,0.1977,0.102759,29.488,-429.070735,-429.062435,-429.061491,-429.104071,9
127469,Cc1c(n(nc1N)C)C,1.9742,84.71,-0.1886,0.039,0.2276,0.170636,36.499,-399.366414,-399.356079,-399.355135,-399.401909,9
127470,Cc1c(nn(c1N)C)N,2.9608,81.23,-0.1853,0.0484,0.2337,0.159923,36.181,-415.412611,-415.402525,-415.401581,-415.447385,9
127471,Cc1c(nn(c1O)C)N,2.3386,77.01,-0.1906,0.0493,0.2399,0.147285,35.316,-435.291504,-435.281471,-435.280526,-435.326722,9
127472,Cn1nc(c(n1)N)C=O,4.2699,74.21,-0.2319,-0.0505,0.1814,0.113312,30.208,-450.141359,-450.132787,-450.131842,-450.175047,9
127473,Cn1nc(c(n1)N)CO,1.6467,73.62,-0.2065,0.0061,0.2126,0.137408,32.467,-451.328702,-451.319595,-451.318651,-451.36364,9
127474,Cc1c(c(nn1C)N)N,2.7128,81.36,-0.1797,0.0385,0.2182,0.159883,36.142,-415.409472,-415.399341,-415.398397,-415.444522,9
127475,Cn1c(c(c(n1)N)N)N,2.3483,78.09,-0.1744,0.0393,0.2137,0.149302,35.633,-431.45415,-431.444329,-431.443385,-431.488543,9
127476,Cn1c(c(c(n1)N)N)O,2.126,73.03,-0.1916,0.0562,0.2477,0.137354,34.235,-451.337303,-451.327893,-451.326949,-451.37154,9
127477,Cc1c(c(nn1C)N)O,0.9216,77.11,-0.1927,0.0336,0.2263,0.147362,34.995,-435.287286,-435.277287,-435.276343,-435.322762,9
127478,Cn1c(c(c(n1)N)O)N,1.7172,73.59,-0.1899,0.0466,0.2365,0.136698,34.833,-451.332846,-451.323172,-451.322228,-451.367025,9
127479,Cn1c(cc(n1)N)C#C,1.3403,84.52,-0.2011,-0.0134,0.1877,0.124571,32.703,-396.9226,-396.913676,-396.912731,-396.956506,9
127480,Cn1c(cc(n1)N)C#N,3.3061,78.15,-0.2197,-0.0362,0.1835,0.114346,30.555,-413.02664,-413.018098,-413.017154,-413.06036,9
127481,Cn1c(cc(n1)N)C=O,2.7813,78.27,-0.2121,-0.0575,0.1547,0.124906,31.303,-434.098442,-434.089641,-434.088697,-434.132644,9
127482,Cn1c(cc(n1)N)CO,1.6633,77.1,-0.1967,0.0171,0.2139,0.148936,33.81,-435.282196,-435.272972,-435.272027,-435.316102,9
127483,Cn1c(=O)ccc(n1)N,4.1418,77.25,-0.2054,-0.0515,0.1539,0.125799,30.735,-434.110688,-434.102458,-434.101514,-434.143611,9
127484,CN1N=C(N)C=NC1=N,3.996,79.61,-0.1962,-0.0665,0.1297,0.126078,30.834,-430.253861,-430.245615,-430.244671,-430.286754,9
127485,Cn1c(=O)ncc(n1)N,5.36,73.66,-0.2189,-0.0739,0.145,0.113763,29.871,-450.157306,-450.149173,-450.148229,-450.190222,9
127486,Cn1c(nn(c1=O)C)N,3.6537,72.29,-0.1968,0.0432,0.24,0.136998,32.792,-451.375383,-451.366128,-451.365184,-451.409348,9
127487,Cn1c(nc(n1)N)C#C,2.1279,79.55,-0.211,-0.0267,0.1844,0.113382,31.383,-412.9878,-412.979244,-412.9783,-413.020917,9
127488,Cn1c(nc(n1)N)C#N,3.8149,73.44,-0.2321,-0.051,0.1811,0.102989,29.378,-429.089363,-429.081164,-429.08022,-429.122289,9
127489,Cn1c(nc(n1)N)C=O,2.0659,73.47,-0.2252,-0.0713,0.1539,0.113965,30.003,-450.168794,-450.160435,-450.15949,-450.201869,9
127490,Cn1c(nc(n1)N)CO,1.5036,72.18,-0.2077,0.007,0.2147,0.137722,32.589,-451.351509,-451.342512,-451.341568,-451.385312,9
127491,CN1N=C(N)N=CC1=N,2.0981,79.36,-0.1922,-0.065,0.1272,0.126094,30.935,-430.256357,-430.248131,-430.247187,-430.289112,9
127492,Cn1c(=O)cnc(n1)N,3.2848,73.4,-0.2127,-0.0721,0.1406,0.113846,29.934,-450.161138,-450.15294,-450.151996,-450.194676,9
127493,Cc1nc(nn1C)C#C,3.735,82.24,-0.2344,-0.0123,0.2221,0.123613,31.776,-396.933911,-396.924812,-396.923867,-396.969808,9
127494,Cc1nc(nn1C)C#N,7.6929,75.58,-0.27,-0.035,0.2349,0.113321,29.649,-413.037792,-413.0291,-413.028156,-413.072588,9
127495,Cn1c(nc(n1)C#C)N,4.0804,78.65,-0.2207,-0.0063,0.2144,0.113188,31.401,-412.984299,-412.975664,-412.97472,-413.017556,9
127496,Cn1c(nc(n1)C#N)N,8.0783,72.22,-0.247,-0.0302,0.2168,0.102883,29.318,-429.088595,-429.080333,-429.079389,-429.121682,9
127497,Cn1c(nc(n1)C#C)O,2.6625,74.3,-0.2311,-0.0132,0.2179,0.100857,30.137,-432.864469,-432.856068,-432.855124,-432.897885,9
127498,Cn1c(nc(n1)C#N)O,6.6259,67.97,-0.2626,-0.0384,0.2242,0.090573,27.992,-448.967782,-448.959759,-448.958815,-449.001102,9
127499,Cn1c(=O)[nH]c(n1)C#C,2.298,76.6,-0.2203,-0.0353,0.185,0.100948,30.037,-432.879353,-432.871022,-432.870078,-432.912466,9
127500,Cn1c(=O)[nH]c(n1)C=O,1.3624,70.88,-0.2378,-0.0794,0.1584,0.101051,28.793,-470.053756,-470.045501,-470.044557,-470.087089,9
127501,Cn1nc(c(n1)O)C#C,2.1277,76.22,-0.2236,-0.0197,0.2039,0.100602,30.26,-432.841384,-432.83296,-432.832016,-432.87498,9
127502,Cn1nc(c(n1)O)C#N,6.0245,69.75,-0.2561,-0.0431,0.2129,0.090482,28.006,-448.94529,-448.937321,-448.936377,-448.978408,9
127503,Cc1c(n(nc1O)C)C,2.3102,80.35,-0.2023,0.0336,0.2359,0.158244,35.315,-419.247008,-419.236877,-419.235933,-419.282987,9
127504,Cc1c(n(nc1O)C)N,2.7116,76.86,-0.1983,0.0436,0.2419,0.147758,34.943,-435.293735,-435.283998,-435.283054,-435.328143,9
127505,Cc1c(nn(c1O)C)O,1.9124,72.68,-0.2039,0.0476,0.2515,0.134951,34.108,-455.172418,-455.162626,-455.161681,-455.207781,9
127506,Cn1nc(c(n1)O)C=O,4.8153,69.43,-0.2495,-0.0541,0.1954,0.101107,28.763,-470.018801,-470.010555,-470.009611,-470.052298,9
127507,Cn1nc(c(n1)O)CO,2.7932,69.32,-0.23,-0.0042,0.2258,0.124645,31.534,-471.20338,-471.194314,-471.193369,-471.23853,9
127508,Cc1c(c(nn1C)O)N,1.2695,76.37,-0.2056,0.0335,0.2391,0.147685,34.831,-435.289904,-435.280044,-435.2791,-435.325017,9
127509,Cn1c(c(c(n1)O)N)N,1.6816,72.82,-0.1963,0.0472,0.2435,0.137444,34.228,-451.338014,-451.328664,-451.32772,-451.371734,9
127510,Cn1c(c(c(n1)O)N)O,0.8338,68.64,-0.2046,0.0512,0.2558,0.125142,32.94,-471.218207,-471.209112,-471.208168,-471.252186,9
127511,Cc1c(c(nn1C)O)O,1.2721,72.97,-0.1921,0.0321,0.2241,0.134749,34.401,-455.167008,-455.157223,-455.156279,-455.201705,9
127512,Cn1c(c(c(n1)O)O)N,1.1135,69.32,-0.19,0.0394,0.2293,0.124052,34.051,-471.212451,-471.202853,-471.201909,-471.246633,9
127513,Cn1c(cc(n1)O)C#C,1.9839,79.59,-0.2185,-0.0195,0.1991,0.112313,31.352,-416.802253,-416.793678,-416.792734,-416.83585,9
127514,Cn1c(cc(n1)O)C#N,3.0784,73.31,-0.2404,-0.0431,0.1972,0.102075,29.182,-432.905424,-432.897243,-432.896298,-432.938741,9
127515,Cn1c(cc(n1)O)C=O,3.632,73.36,-0.2322,-0.0635,0.1687,0.112632,29.942,-453.977319,-453.968858,-453.967914,-454.011299,9
127516,Cn1c(cc(n1)O)CO,3.809,72.32,-0.2075,0.0297,0.2372,0.135648,32.911,-455.157168,-455.147802,-455.146858,-455.19239,9
127517,CN1N=C(O)C=CC1=N,1.8351,78.0,-0.194,-0.0515,0.1425,0.125752,30.409,-434.085481,-434.077495,-434.076551,-434.117961,9
127518,Cn1c(=O)ccc(n1)O,2.8053,72.3,-0.2188,-0.0587,0.1601,0.113541,29.332,-453.991695,-453.983793,-453.982849,-454.024444,9
127519,CN1N=C(O)N(C)C1=N,1.9503,72.56,-0.1834,0.0522,0.2356,0.136007,33.05,-451.341583,-451.33205,-451.331106,-451.377315,9
127520,Cn1c(nn(c1=O)C)O,2.8008,68.01,-0.2057,0.044,0.2496,0.124646,31.605,-471.254711,-471.245688,-471.244744,-471.28866,9
127521,Cn1c(nc(n1)O)C#C,2.9852,74.65,-0.2309,-0.0352,0.1957,0.101147,29.912,-432.865158,-432.856933,-432.855989,-432.898081,9
127522,Cn1c(nc(n1)O)C#N,1.9073,68.64,-0.2567,-0.0604,0.1963,0.090742,27.869,-448.965603,-448.957736,-448.956791,-448.998344,9
127523,Cn1c(nc(n1)O)C=O,3.0928,69.11,-0.2501,-0.0767,0.1734,0.101183,28.675,-470.036863,-470.028572,-470.027628,-470.071242,9
127524,Cn1c(nc(n1)O)CO,2.2437,67.61,-0.2293,-0.0014,0.2279,0.125431,31.197,-471.229067,-471.220383,-471.219439,-471.262679,9
127525,CN1N=C(O)N=CC1=N,1.6938,74.51,-0.2059,-0.0762,0.1297,0.113777,29.508,-450.133414,-450.12551,-450.124566,-450.165934,9
127526,Cn1c(=O)cnc(n1)O,1.3938,68.72,-0.2303,-0.0841,0.1463,0.101619,28.393,-470.037849,-470.030044,-470.0291,-470.070691,9
127527,CN1N=C(OC1=N)C#C,1.4061,79.48,-0.2136,-0.0439,0.1697,0.099877,30.096,-432.841354,-432.832867,-432.831923,-432.875334,9
127528,CN1N=C(OC1=N)C#N,3.0975,73.05,-0.2387,-0.0703,0.1684,0.089401,28.095,-448.939296,-448.931132,-448.930188,-448.973646,9
127529,CN1N=C(OC1=N)C=O,1.8868,73.57,-0.2312,-0.085,0.1463,0.100077,28.825,-470.017579,-470.009151,-470.008207,-470.052439,9
127530,Cn1c(=O)oc(n1)C#C,2.6854,72.96,-0.2397,-0.0506,0.1892,0.088345,28.666,-452.749583,-452.741494,-452.74055,-452.782599,9
127531,Cn1c(=O)oc(n1)C#N,3.8277,66.7,-0.2684,-0.0783,0.1901,0.077835,26.735,-468.846315,-468.838558,-468.837614,-468.87919,9
127532,Cn1c(=O)oc(n1)C=O,1.6544,66.58,-0.2602,-0.0923,0.1678,0.088499,27.489,-489.925035,-489.917006,-489.916061,-489.958273,9
127533,Cn1nc2c(n1)CCC2,0.4091,80.15,-0.2341,-0.0008,0.2334,0.151048,28.766,-398.148754,-398.141,-398.140055,-398.181515,9
127534,Cn1c(=O)n2c(n1)CC2,3.5524,72.91,-0.2107,0.0203,0.2311,0.125896,28.468,-434.073099,-434.065002,-434.064058,-434.107784,9
127535,Cn1nc2c(n1)NCC2,1.5038,77.56,-0.1979,0.0056,0.2035,0.139648,28.387,-414.187459,-414.179816,-414.178872,-414.219914,9
127536,Cn1nc2c(n1)OCC2,1.6999,73.04,-0.216,-0.0019,0.2142,0.126923,27.362,-434.061629,-434.053981,-434.053037,-434.094673,9
127537,Cn1nc2c(n1)CNC2,1.1046,76.0,-0.2311,-0.005,0.2261,0.139674,28.173,-414.180207,-414.172395,-414.17145,-414.213562,9
127538,Cn1nc2c(n1)COC2,1.5981,72.87,-0.2397,-0.0121,0.2276,0.126645,27.254,-434.057691,-434.049971,-434.049026,-434.09098,9
127539,Cn1nc2c(n1)nc[nH]2,3.3732,71.62,-0.2338,-0.0239,0.2099,0.104828,25.581,-429.055101,-429.048166,-429.047222,-429.08685,9
127540,Cn1nc2c(n1)ocn2,1.3815,67.0,-0.2523,-0.0409,0.2115,0.092366,24.079,-448.920127,-448.913497,-448.912553,-448.951769,9
127541,Cn1nc2c(n1)OCO2,0.817,65.79,-0.2144,-0.0062,0.2082,0.102664,26.06,-469.970633,-469.963303,-469.962359,-470.002942,9
127542,CN1N=C2ON=NC2=N1,4.7806,76.06,-0.2274,-0.0955,0.1319,0.077565,26.484,-464.941949,-464.934345,-464.9334,-464.974638,9
127543,CN1N=CC(=N)C(C)=N1,2.3757,85.13,-0.212,-0.0367,0.1753,0.136477,31.218,-414.17945,-414.170831,-414.169887,-414.213322,9
127544,CN1N=CC(=N)C(N)=N1,1.7097,83.25,-0.1928,-0.0305,0.1623,0.125978,31.092,-430.241492,-430.233099,-430.232155,-430.274634,9
127545,CN1N=CC(=N)C=C1N,5.1317,84.78,-0.1898,-0.0214,0.1685,0.138119,31.641,-414.193695,-414.185386,-414.184442,-414.226394,9
127546,CN1N=CC(=N)C=C1O,3.7466,80.11,-0.1977,-0.0267,0.1709,0.125522,30.577,-434.074306,-434.066113,-434.065169,-434.107207,9
127547,CN1N=CC(=N)N=C1C,5.1673,82.72,-0.2187,-0.0399,0.1788,0.136892,30.999,-414.198993,-414.19047,-414.189526,-414.232655,9
127548,CN1N=CC(=N)N=C1O,4.1695,74.52,-0.2228,-0.0388,0.184,0.114361,29.038,-450.147207,-450.139195,-450.138251,-450.180623,9
127549,CN1N=CC(=N)NC1=O,2.4057,74.14,-0.2425,-0.0577,0.1848,0.114634,28.937,-450.170538,-450.162543,-450.161598,-450.203829,9
127550,CN1N=CC(=N)OC1=O,1.9948,70.36,-0.2567,-0.071,0.1857,0.101343,28.078,-470.037714,-470.02977,-470.028825,-470.071203,9
127551,CC(=O)c1cnn(n1)C,3.6003,74.45,-0.2514,-0.0472,0.2043,0.124264,30.135,-434.099828,-434.090984,-434.09004,-434.135023,9
127552,Cn1ncc(n1)C(=N)N,3.4268,75.77,-0.2328,-0.0197,0.2131,0.126415,30.622,-430.267145,-430.258567,-430.257623,-430.301562,9
127553,Cn1ncc(n1)C(=O)N,4.2369,70.15,-0.2535,-0.029,0.2245,0.113954,29.877,-450.171901,-450.163205,-450.16226,-450.206614,9
127554,Cn1ncc(n1)C2CC2,0.3526,80.63,-0.2331,0.0046,0.2377,0.149359,30.138,-398.127121,-398.118695,-398.117751,-398.161847,9
127555,CN1N=CC(=N1)C1CN1,1.8892,76.56,-0.2305,-0.0091,0.2214,0.138541,28.946,-414.16823,-414.160035,-414.15909,-414.202616,9
127556,CN1N=CC(=N1)C1CO1,1.8739,72.84,-0.2514,-0.0112,0.2403,0.125449,28.288,-434.046196,-434.038055,-434.03711,-434.080703,9
127557,Cn1ncc(n1)N2CC2,1.4562,77.32,-0.2165,0.0046,0.2211,0.137675,29.147,-414.161046,-414.152823,-414.151878,-414.195369,9
127558,Cc1c(=O)cnn(n1)C,3.7847,78.57,-0.2288,-0.0499,0.179,0.124097,30.344,-434.076086,-434.067496,-434.066552,-434.111023,9
127559,Cn1ncc(=O)c(n1)N,3.5987,76.66,-0.2111,-0.044,0.1671,0.113729,30.163,-450.138024,-450.129766,-450.128822,-450.171032,9
127560,Cn1ncc(=O)c(n1)O,5.0952,72.05,-0.2289,-0.0529,0.176,0.101602,28.371,-470.006044,-469.998226,-469.997282,-470.038993,9
127561,Cc1cc(=O)cnn1C,6.2015,81.06,-0.2185,-0.0319,0.1866,0.136649,30.955,-418.041488,-418.033121,-418.032176,-418.07454,9
127562,Cn1c(cc(=O)cn1)N,6.8361,77.79,-0.2136,-0.0275,0.1861,0.125886,30.733,-434.093629,-434.08551,-434.084566,-434.126118,9
127563,Cn1c(cc(=O)cn1)O,5.4078,73.37,-0.2222,-0.0338,0.1884,0.113341,29.573,-453.973948,-453.965972,-453.965028,-454.006586,9
127564,Cc1nc(=O)cnn1C,6.4843,75.88,-0.2329,-0.0482,0.1847,0.124707,30.055,-434.100301,-434.091979,-434.091035,-434.133622,9
127565,Cn1c(nc(=O)cn1)N,7.0612,72.59,-0.2292,-0.0419,0.1873,0.114258,29.69,-450.160453,-450.152451,-450.151507,-450.193067,9
127566,Cn1c(nc(=O)cn1)O,5.2421,68.23,-0.2417,-0.0513,0.1904,0.102081,28.078,-470.044035,-470.036258,-470.035314,-470.0769,9
127567,CN1N=CC(=O)NC1=N,1.6422,73.76,-0.2387,-0.0599,0.1789,0.114496,29.086,-450.161843,-450.154,-450.153056,-450.194391,9
127568,Cn1c(=O)[nH]c(=O)cn1,2.1991,68.07,-0.2619,-0.0682,0.1937,0.102393,27.915,-470.070975,-470.063194,-470.06225,-470.103928,9
127569,CN1N=CC(=O)OC1=N,2.6091,70.61,-0.2508,-0.078,0.1728,0.101341,28.165,-470.031639,-470.02385,-470.022906,-470.064396,9
127570,Cc1c(cnn1C)C#C,2.8,85.94,-0.2167,0.007,0.2237,0.135275,32.957,-380.874579,-380.865381,-380.864436,-380.908871,9
127571,Cn1c(c(cn1)C#C)N,3.3685,82.73,-0.2021,0.02,0.222,0.124652,32.665,-396.922505,-396.913575,-396.912631,-396.956086,9
127572,Cn1c(c(cn1)C#C)O,2.2769,78.54,-0.2125,0.0179,0.2304,0.112193,31.524,-416.800778,-416.792019,-416.791075,-416.834829,9
127573,Cc1c(cnn1C)C#N,5.3649,79.33,-0.2517,-0.0139,0.2378,0.125262,30.609,-396.981744,-396.972967,-396.972023,-397.015878,9
127574,Cn1c(c(cn1)C#N)N,5.4877,76.17,-0.2284,0.001,0.2294,0.114594,30.389,-413.030249,-413.021751,-413.020807,-413.063596,9
127575,Cn1c(c(cn1)C#N)O,4.033,72.1,-0.2438,-0.0034,0.2404,0.102199,29.136,-432.907167,-432.898845,-432.897901,-432.941108,9
127576,Cc1cnn(c1C#C)C,1.6811,86.18,-0.2235,-0.0148,0.2087,0.135138,32.919,-380.872265,-380.862865,-380.86192,-380.907803,9
127577,Cc1cnn(c1C#N)C,2.0995,79.96,-0.2547,-0.0375,0.2172,0.124911,30.722,-396.976322,-396.967257,-396.966313,-397.012243,9
127578,Cc1cnn(c1C=O)C,1.7657,79.88,-0.2506,-0.059,0.1915,0.135958,31.316,-418.051288,-418.042274,-418.04133,-418.085816,9
127579,Cc1cnn(c1CO)C,1.577,79.69,-0.2288,0.0117,0.2405,0.159632,33.974,-419.230461,-419.220858,-419.219914,-419.265526,9
127580,CN1N=CC(C)=CC1=N,2.8043,86.15,-0.2015,-0.0441,0.1574,0.148803,31.951,-398.15322,-398.144675,-398.14373,-398.186311,9
127581,Cc1cc(=O)n(nc1)C,3.1673,80.27,-0.2292,-0.0516,0.1776,0.136496,30.981,-418.059044,-418.050531,-418.049587,-418.092404,9
127582,CN1N=CC(C)=NC1=N,2.7757,82.2,-0.2167,-0.0642,0.1525,0.136776,31.077,-414.20749,-414.199,-414.198056,-414.240821,9
127583,Cc1cnn(c(=O)n1)C,3.9859,76.42,-0.2477,-0.0729,0.1748,0.124337,30.148,-434.110021,-434.101573,-434.100628,-434.143586,9
127584,Cc1c(cnn1C)C=O,5.4884,79.62,-0.2425,-0.0345,0.208,0.135789,31.395,-418.052757,-418.04372,-418.042775,-418.08713,9
127585,Cn1c(c(cn1)C=O)N,6.0818,76.83,-0.2257,-0.0261,0.1995,0.124958,31.249,-434.101382,-434.092597,-434.091653,-434.135071,9
127586,Cn1c(c(cn1)C=O)O,4.5621,72.81,-0.2422,-0.0337,0.2085,0.11249,30.017,-453.978552,-453.969942,-453.968998,-454.012702,9
127587,Cn1ncc(n1)CC#C,0.8265,77.14,-0.2508,-0.0043,0.2465,0.124198,30.717,-396.904202,-396.895378,-396.894434,-396.940032,9
127588,Cn1ncc(n1)CC#N,4.2403,72.28,-0.2681,-0.018,0.2501,0.11394,28.604,-413.011491,-413.003045,-413.002101,-413.047532,9
127589,Cn1ncc(n1)CC=O,2.9599,73.44,-0.2472,-0.0306,0.2166,0.124133,29.514,-434.083975,-434.075096,-434.074152,-434.121949,9
127590,Cn1ncc(n1)CCO,1.7984,75.75,-0.2466,-0.0019,0.2447,0.148558,31.925,-435.271122,-435.261852,-435.260907,-435.306941,9
127591,Cc1c(cnn1C)CO,2.4809,79.87,-0.2215,0.0265,0.248,0.159331,34.041,-419.229119,-419.219456,-419.218511,-419.264177,9
127592,Cn1c(c(cn1)CO)N,2.4974,76.0,-0.1983,0.0369,0.2353,0.149134,33.391,-435.28036,-435.271169,-435.270225,-435.314479,9
127593,Cn1c(c(cn1)CO)O,1.6467,71.83,-0.2097,0.0364,0.2461,0.137184,31.655,-455.1614,-455.152632,-455.151688,-455.195411,9
127594,Cn1c(c(cn1)N)C#C,1.9651,83.74,-0.1951,-0.0094,0.1857,0.124365,32.821,-396.917619,-396.908517,-396.907573,-396.952528,9
127595,Cn1c(c(cn1)N)C#N,2.5492,77.61,-0.2177,-0.0305,0.1871,0.114281,30.606,-413.022451,-413.013813,-413.012868,-413.056484,9
127596,Cn1c(c(cn1)N)C=O,1.4489,78.32,-0.2065,-0.0494,0.1571,0.125463,30.969,-434.101208,-434.092767,-434.091823,-434.134192,9
127597,Cn1c(c(cn1)N)CO,2.1399,76.75,-0.1957,0.0137,0.2094,0.148624,33.909,-435.273592,-435.264135,-435.263191,-435.307987,9
127598,CN1N=CC(N)=CC1=N,4.0861,83.44,-0.1924,-0.033,0.1594,0.138096,31.913,-414.205749,-414.19748,-414.196535,-414.238236,9
127599,Cn1c(=O)cc(cn1)N,4.422,77.83,-0.2196,-0.0395,0.1801,0.125788,30.962,-434.112865,-434.104649,-434.103704,-434.145532,9
127600,CN1N=CC(N)=NC1=N,4.1325,79.35,-0.2079,-0.0473,0.1606,0.126409,30.951,-430.270026,-430.261834,-430.26089,-430.302611,9
127601,Cn1c(=O)nc(cn1)N,5.0221,73.78,-0.2387,-0.0543,0.1844,0.11388,30.125,-450.174273,-450.16606,-450.165116,-450.20707,9
127602,Cn1ncc(n1)N=CN,3.1786,81.26,-0.2051,-0.0078,0.1973,0.125813,30.692,-430.262284,-430.253445,-430.252501,-430.297249,9
127603,Cn1ncc(n1)NC=N,2.6988,77.26,-0.2131,-0.0004,0.2127,0.126638,29.744,-430.257481,-430.249009,-430.248065,-430.291904,9
127604,Cn1ncc(n1)NC=O,3.6047,72.19,-0.2329,-0.0116,0.2213,0.11436,28.501,-450.159004,-450.150768,-450.149824,-450.193166,9
127605,CN1N=CC([O-])=C1C[NH3+],5.8553,82.56,-0.2093,-0.078,0.1314,0.142961,38.281,-435.25746,-435.245678,-435.244734,-435.297382,9
127606,Cn1c(c(cn1)O)CO,1.1113,72.4,-0.2108,0.012,0.2228,0.136296,32.847,-455.151919,-455.142761,-455.141817,-455.185876,9
127607,CN1N=CC(O)=CC1=N,3.0577,78.43,-0.2016,-0.0434,0.1582,0.125659,30.543,-434.080961,-434.07296,-434.072016,-434.113301,9
127608,CN1N=CC(OC=N)=N1,3.4693,72.48,-0.2425,-0.0162,0.2262,0.113446,28.64,-450.122946,-450.114506,-450.113561,-450.157753,9
127609,Cn1ncc(n1)OC=O,3.9112,66.95,-0.2603,-0.0236,0.2367,0.101113,27.658,-470.02426,-470.016033,-470.015089,-470.058726,9
127610,Cn1c2c(cn1)CC=C2,2.3081,82.85,-0.2047,-0.0141,0.1905,0.13879,28.241,-380.897466,-380.89001,-380.889066,-380.929845,9
127611,Cn1c2cc[nH]c2cn1,2.4142,78.51,-0.1978,0.0142,0.2119,0.127857,28.133,-396.958567,-396.9511,-396.950156,-396.990957,9
127612,Cn1c2ccoc2cn1,2.5886,74.04,-0.216,-0.0046,0.2113,0.115563,26.401,-416.82406,-416.816985,-416.816041,-416.856325,9
127613,Cn1c2cn[nH]c2cn1,0.3669,73.96,-0.2178,-0.0105,0.2073,0.116565,26.71,-412.994124,-412.986912,-412.985968,-413.02631,9
127614,Cn1c2cnoc2cn1,3.4074,70.16,-0.246,-0.0361,0.21,0.103565,25.392,-432.842901,-432.835987,-432.835043,-432.874949,9
127615,Cn1c2c(cn1)C=CC2,2.5511,81.65,-0.2012,0.0002,0.2014,0.138743,28.251,-380.896302,-380.888801,-380.887857,-380.929181,9
127616,Cn1c2c(cn1)CCC2,2.5825,82.68,-0.2162,0.0288,0.2451,0.162815,29.72,-382.103173,-382.095186,-382.094242,-382.136334,9
127617,Cn1c2c(cn1)NCC2,2.8658,79.57,-0.1822,0.0284,0.2105,0.151427,29.206,-398.1368,-398.128907,-398.127963,-398.170383,9
127618,Cn1c2c(cn1)OCC2,3.5213,75.42,-0.1967,0.022,0.2187,0.138606,28.368,-418.011852,-418.004027,-418.003083,-418.045214,9
127619,Cn1c2c(cn1)COC2,1.6604,75.37,-0.2259,0.0197,0.2455,0.138395,28.207,-418.013319,-418.005322,-418.004378,-418.04838,9
127620,Cn1c2c(cn1)[nH]cn2,2.6776,73.95,-0.2161,0.0008,0.2169,0.116702,26.632,-413.01679,-413.009589,-413.008645,-413.049056,9
127621,Cn1c2c(cn1)ocn2,0.8757,69.63,-0.2336,-0.0205,0.2131,0.104221,25.141,-432.881741,-432.874832,-432.873888,-432.913945,9
127622,Cn1c2c(cn1)onn2,2.9342,67.2,-0.2572,-0.0642,0.193,0.090747,25.154,-448.882507,-448.875484,-448.87454,-448.915589,9
127623,Cn1c2c(cc[nH]2)cn1,3.7261,77.75,-0.1946,0.0272,0.2218,0.127396,28.425,-396.954665,-396.946985,-396.946041,-396.98751,9
127624,Cn1c2c(cn1)nc[nH]2,5.1205,73.54,-0.2141,0.0128,0.2269,0.11619,26.919,-413.00892,-413.001608,-413.000664,-413.04133,9
127625,Cn1c2c(cn1)CCN2,3.152,79.43,-0.1873,0.0409,0.2282,0.151509,29.273,-398.140187,-398.132304,-398.13136,-398.172964,9
127626,Cn1c2c(cn[nH]2)cn1,2.6033,73.27,-0.2227,0.0037,0.2264,0.116205,26.951,-412.992668,-412.985256,-412.984312,-413.0254,9
127627,Cn1c2c(cn1)nn[nH]2,4.8677,69.86,-0.2457,-0.0213,0.2245,0.103888,26.022,-429.023614,-429.016443,-429.015499,-429.056134,9
127628,Cn1c2c(cco2)cn1,1.6743,73.33,-0.2121,0.0115,0.2236,0.115415,26.56,-416.822899,-416.81575,-416.814806,-416.855134,9
127629,Cn1c2c(cn1)nco2,2.8382,69.25,-0.2313,-0.0066,0.2247,0.103877,25.359,-432.877063,-432.870092,-432.869148,-432.909337,9
127630,Cn1c2c(cn1)CCO2,2.4484,75.29,-0.1991,0.039,0.2381,0.138731,28.403,-418.016966,-418.009012,-418.008068,-418.050724,9
127631,Cn1c2c(cn1)OCO2,2.376,67.93,-0.1938,0.0277,0.2215,0.114434,27.133,-453.920636,-453.913044,-453.912099,-453.953527,9
127632,Cn1c2c(cn1)cno2,1.3793,69.66,-0.2466,-0.0194,0.2271,0.103426,25.574,-432.846224,-432.839192,-432.838248,-432.878594,9
127633,CN1N=CC2=C1ON=N2,2.078,75.94,-0.224,-0.0849,0.1391,0.089437,27.646,-448.927306,-448.919382,-448.918438,-448.960276,9
127634,CN1N=CC=C(C)C1=N,1.3292,84.95,-0.2042,-0.0428,0.1615,0.149096,31.713,-398.151823,-398.143488,-398.142544,-398.184521,9
127635,Cc1ccnn(c1=O)C,2.3295,79.86,-0.2278,-0.0514,0.1765,0.136664,30.841,-418.061043,-418.052604,-418.05166,-418.09422,9
127636,CN1N=CC=C(N)C1=N,3.3303,82.77,-0.191,-0.0302,0.1609,0.138504,31.492,-414.205697,-414.19759,-414.196646,-414.238021,9
127637,Cn1c(=O)c(ccn1)N,2.555,77.49,-0.2053,-0.0301,0.1752,0.126108,30.713,-434.119373,-434.111174,-434.11023,-434.152104,9
127638,CN1N=CC=C(O)C1=N,3.5506,77.9,-0.1973,-0.0359,0.1613,0.126089,30.224,-434.082189,-434.074295,-434.073351,-434.114432,9
127639,CC(=O)c1ccnn1C,1.7385,78.07,-0.2551,-0.0512,0.2039,0.136364,31.049,-418.056968,-418.0483,-418.047356,-418.090701,9
127640,Cn1c(ccn1)C(=O)N,2.8576,73.76,-0.2514,-0.0288,0.2226,0.12606,30.707,-434.125785,-434.117343,-434.116399,-434.159306,9
127641,Cn1c(ccn1)C2CC2,2.6899,82.42,-0.2252,0.0249,0.2502,0.161062,31.174,-382.081696,-382.073183,-382.072239,-382.115983,9
127642,CN1N=CC=C1C1CN1,1.2166,79.14,-0.2335,0.0121,0.2456,0.150139,30.124,-398.120907,-398.112616,-398.111672,-398.154746,9
127643,CN1N=CC=C1C1CO1,2.2704,76.08,-0.2349,0.0058,0.2406,0.137625,29.289,-418.001289,-417.993378,-417.992433,-418.034014,9
127644,Cn1c(ccn1)CC#C,2.2001,80.25,-0.2362,0.0187,0.2549,0.136063,31.76,-380.858667,-380.84988,-380.848935,-380.892822,9
127645,Cn1c(ccn1)CC#N,3.1288,75.28,-0.2523,0.002,0.2543,0.125827,29.642,-396.965617,-396.957231,-396.956286,-396.999545,9
127646,Cn1c(ccn1)CC=O,2.1008,76.38,-0.2386,-0.0373,0.2013,0.136312,30.477,-418.038793,-418.030127,-418.029183,-418.073103,9
127647,Cn1c(ccn1)CCO,2.0153,78.54,-0.2309,0.0229,0.2538,0.160118,33.052,-419.225147,-419.215755,-419.214811,-419.260771,9
127648,Cn1c(ccn1)N2CC2,3.0611,79.73,-0.2101,0.0313,0.2414,0.149432,30.267,-398.116072,-398.107829,-398.106884,-398.149496,9
127649,Cn1c(ccn1)NC=O,4.3812,75.31,-0.2192,-0.009,0.2102,0.125641,29.889,-434.108273,-434.099842,-434.098898,-434.142159,9
127650,CN1N=CC=C1OC=N,1.868,75.33,-0.2338,-0.003,0.2307,0.12499,29.812,-434.077427,-434.068817,-434.067872,-434.112342,9
127651,Cn1c(ccn1)OC=O,1.1227,70.07,-0.2479,-0.021,0.2269,0.112699,28.827,-453.97899,-453.970592,-453.969648,-454.013386,9
127652,CN1N=CN(C=O)C1=N,0.8658,72.14,-0.2177,-0.049,0.1687,0.112927,29.48,-450.154064,-450.145552,-450.144608,-450.188768,9
127653,Cn1c(=O)n(cn1)C=O,2.0776,66.48,-0.2452,-0.0525,0.1927,0.101562,28.002,-470.06582,-470.057746,-470.056802,-470.098976,9
127654,Cn1c2nccn2cn1,1.5146,73.67,-0.2047,0.001,0.2057,0.116033,26.299,-413.015397,-413.008241,-413.007297,-413.048038,9
127655,Cn1c2nncn2cn1,3.8935,69.28,-0.2249,-0.0203,0.2046,0.103951,25.343,-429.043875,-429.036884,-429.03594,-429.076053,9
127656,Cn1c2ncnn2cn1,2.133,69.05,-0.2373,-0.012,0.2253,0.10477,24.804,-429.059139,-429.052195,-429.051251,-429.092495,9
127657,Cn1c2nnnn2cn1,4.8048,65.38,-0.2556,-0.04,0.2156,0.091794,24.302,-445.067492,-445.060646,-445.059702,-445.09987,9
127658,CN1N=CN=C(C)C1=N,1.9157,80.62,-0.219,-0.0595,0.1596,0.137027,30.924,-414.202784,-414.194481,-414.193537,-414.235646,9
127659,Cc1c(=O)n(ncn1)C,1.0054,75.7,-0.2424,-0.0698,0.1726,0.124631,30.046,-434.109761,-434.101366,-434.100422,-434.143129,9
127660,CN1N=CN=C(N)C1=N,2.2141,78.04,-0.2045,-0.0421,0.1623,0.126826,30.594,-430.266048,-430.258011,-430.257067,-430.298488,9
127661,Cn1c(=O)c(ncn1)N,0.99,72.5,-0.2213,-0.0421,0.1792,0.114436,29.75,-450.178422,-450.170203,-450.169259,-450.211701,9
127662,CN1N=CN=C(O)C1=N,1.4386,73.3,-0.2135,-0.0512,0.1623,0.114805,28.843,-450.146004,-450.138319,-450.137375,-450.178249,9
127663,CC(=O)c1ncnn1C,0.2614,73.18,-0.2652,-0.0639,0.2013,0.124691,29.957,-434.119581,-434.110927,-434.109983,-434.15375,9
127664,Cn1c(ncn1)C(=O)N,1.0718,69.18,-0.2677,-0.0404,0.2272,0.114843,29.377,-450.193685,-450.185417,-450.184473,-450.227134,9
127665,Cn1c(ncn1)C2CC2,3.2867,78.98,-0.2362,0.0152,0.2514,0.149894,29.908,-398.148783,-398.14045,-398.139506,-398.183089,9
127666,CN1N=CN=C1C1CN1,2.5646,75.6,-0.2375,0.0031,0.2406,0.138963,28.79,-414.188659,-414.180556,-414.179612,-414.222526,9
127667,CN1N=CN=C1C1CO1,2.586,71.14,-0.254,-0.0057,0.2483,0.126186,28.101,-434.065849,-434.058045,-434.057101,-434.098779,9
127668,Cn1c(ncn1)CC#C,2.9876,75.55,-0.2557,0.0051,0.2608,0.124868,30.49,-396.923116,-396.914563,-396.913619,-396.956966,9
127669,Cn1c(ncn1)CC#N,2.8258,70.46,-0.2708,-0.0111,0.2597,0.114344,28.472,-413.029323,-413.021024,-413.02008,-413.063666,9
127670,Cn1c(ncn1)CC=O,1.3912,71.5,-0.2547,-0.0461,0.2086,0.124985,29.263,-434.103166,-434.094641,-434.093697,-434.137563,9
127671,Cn1c(ncn1)CCO,2.0723,73.86,-0.2494,0.0098,0.2592,0.148804,31.825,-435.290237,-435.280949,-435.280005,-435.326521,9
127672,Cn1c(ncn1)N2CC2,2.5961,75.49,-0.2396,0.0163,0.256,0.138267,28.889,-414.185034,-414.176973,-414.176029,-414.21917,9
127673,Cn1c(ncn1)NC=N,1.801,76.68,-0.2232,-0.0013,0.222,0.126489,29.873,-430.278182,-430.269513,-430.268569,-430.312887,9
127674,Cn1c(ncn1)NC=O,2.8757,68.87,-0.2467,-0.0176,0.2292,0.114773,28.308,-450.17519,-450.167095,-450.166151,-450.208652,9
127675,CN1N=CN=C1OC=N,0.2714,70.81,-0.2478,-0.0071,0.2407,0.113931,28.518,-450.147374,-450.138992,-450.138048,-450.181685,9
127676,Cn1c(ncn1)OC=O,1.9023,65.86,-0.2607,-0.0282,0.2324,0.101394,27.643,-470.047217,-470.038896,-470.037952,-470.082291,9
127677,CN1N=CNC(=N)C1=N,4.4314,78.15,-0.2051,-0.0246,0.1805,0.126835,30.125,-430.255587,-430.2475,-430.246556,-430.288405,9
127678,CN1N=CNC(=N)C1=O,5.1858,73.48,-0.2224,-0.0335,0.1889,0.114152,29.301,-450.151114,-450.142998,-450.142054,-450.184639,9
127679,CN1N=CNC(=O)C1=N,3.6415,72.9,-0.2164,-0.0393,0.1771,0.114811,28.952,-450.160052,-450.152179,-450.151235,-450.192698,9
127680,Cn1c(=O)c(=O)[nH]cn1,4.8744,68.0,-0.2373,-0.0482,0.1891,0.102169,28.163,-470.055362,-470.047452,-470.046508,-470.088779,9
127681,CN1N=COC(=N)C1=N,2.476,73.37,-0.2233,-0.0431,0.1802,0.113922,29.021,-450.126374,-450.118386,-450.117441,-450.15938,9
127682,CN1N=COC(=N)C1=O,3.7351,68.94,-0.2443,-0.053,0.1913,0.101343,28.214,-470.021348,-470.013398,-470.012453,-470.054665,9
127683,CN1N=COC(=O)C1=N,2.6233,68.38,-0.2346,-0.0602,0.1744,0.101681,28.076,-470.02581,-470.017992,-470.017048,-470.058635,9
127684,Cn1c(=O)c(=O)ocn1,4.2176,63.68,-0.2581,-0.07,0.1881,0.089141,27.316,-489.920483,-489.912684,-489.91174,-489.953697,9
127685,CN1N=NC(=N)C(C)=N1,3.2518,80.44,-0.2328,-0.0596,0.1732,0.124071,30.543,-430.206734,-430.198243,-430.197299,-430.240297,9
127686,CN1N=NC(=N)C(N)=N1,3.5341,78.29,-0.213,-0.0421,0.1709,0.113649,30.326,-446.271424,-446.263121,-446.262176,-446.304415,9
127687,CN1N=NC(=N)C=C1C,5.9348,84.05,-0.2129,-0.0479,0.165,0.136252,31.34,-414.17072,-414.162225,-414.161281,-414.203977,9
127688,CN1N=NC(=N)C=C1N,6.6726,80.93,-0.2026,-0.0449,0.1577,0.125448,31.135,-430.221971,-430.213684,-430.21274,-430.254795,9
127689,CN1N=NC(=N)C=C1O,5.3198,76.38,-0.2122,-0.051,0.1612,0.112932,29.966,-450.101747,-450.093649,-450.092705,-450.134551,9
127690,CN1N=NC(=N)N=C1C,5.9639,78.33,-0.2396,-0.0636,0.176,0.124224,30.481,-430.22682,-430.2184,-430.217456,-430.26021,9
127691,CN1N=NC(=N)N=C1N,6.8564,75.47,-0.2286,-0.0588,0.1698,0.113738,30.125,-446.28675,-446.278562,-446.277618,-446.319945,9
127692,CN1N=NC(=N)N=C1O,5.0329,71.15,-0.2401,-0.0684,0.1717,0.101569,28.493,-466.169736,-466.161773,-466.160828,-466.203555,9
127693,CN1N=NC(=N)NC1=N,1.9569,76.18,-0.2539,-0.0707,0.1832,0.114329,29.333,-446.290616,-446.282659,-446.281715,-446.323431,9
127694,CN1N=NC(=N)NC1=O,1.7699,70.48,-0.2622,-0.0805,0.1816,0.102158,28.244,-466.197913,-466.190045,-466.189101,-466.230856,9
127695,CN1N=NC(=N)OC1=O,3.4394,66.81,-0.2838,-0.098,0.1858,0.088954,27.284,-486.06067,-486.052857,-486.051913,-486.09411,9
127696,CC(=O)c1nnn(n1)C,2.8722,70.01,-0.2587,-0.0597,0.199,0.11201,29.297,-450.134341,-450.12571,-450.124766,-450.16871,9
127697,Cn1nc(nn1)C(=N)N,1.2403,71.28,-0.24,-0.033,0.207,0.114297,29.686,-446.302648,-446.294334,-446.29339,-446.336145,9
127698,Cn1nc(nn1)C(=O)N,2.7304,65.95,-0.2588,-0.0405,0.2184,0.101955,28.863,-466.207367,-466.199023,-466.198078,-466.24111,9
127699,Cn1nc(nn1)C2CC2,2.1882,76.76,-0.2543,-0.0163,0.238,0.137594,29.094,-414.171089,-414.162981,-414.162037,-414.204636,9
127700,CN1N=NC(=N1)C1CN1,3.0997,73.27,-0.2436,-0.0263,0.2173,0.126537,28.025,-430.210278,-430.202343,-430.201399,-430.243668,9
127701,CN1N=NC(=N1)C1CO1,3.3857,69.21,-0.2702,-0.0269,0.2433,0.113435,27.378,-450.087085,-450.079199,-450.078255,-450.120589,9
127702,Cn1nc(nn1)N2CC2,2.6733,73.34,-0.2327,-0.0169,0.2158,0.125827,28.139,-430.20358,-430.195614,-430.19467,-430.237132,9
127703,Cc1c(=O)nnn(n1)C,5.1986,74.05,-0.2337,-0.0692,0.1645,0.111599,29.719,-450.099961,-450.091574,-450.09063,-450.133474,9
127704,Cn1nc(c(=O)nn1)N,5.568,71.86,-0.232,-0.0566,0.1754,0.10136,29.362,-466.164753,-466.156658,-466.155714,-466.197504,9
127705,Cc1cc(=O)nnn1C,7.7768,77.03,-0.226,-0.055,0.1711,0.123813,30.496,-434.066887,-434.058546,-434.057602,-434.10001,9
127706,Cn1c(cc(=O)nn1)N,8.5908,74.06,-0.2223,-0.0503,0.172,0.112963,30.39,-450.119939,-450.111803,-450.110859,-450.152595,9
127707,Cn1c(cc(=O)nn1)O,7.1421,69.77,-0.2313,-0.0578,0.1735,0.10053,29.068,-469.999202,-469.991286,-469.990342,-470.031831,9
127708,Cc1nc(=O)nnn1C,7.6055,71.7,-0.2401,-0.0713,0.1688,0.111796,29.643,-450.124426,-450.11613,-450.115186,-450.15774,9
127709,Cn1c(nc(=O)nn1)N,8.6373,68.82,-0.2358,-0.065,0.1708,0.101193,29.425,-466.185945,-466.177837,-466.176893,-466.219211,9
127710,Cn1c(nc(=O)nn1)O,6.701,64.68,-0.249,-0.0762,0.1728,0.089138,27.649,-486.068126,-486.06033,-486.059386,-486.101573,9
127711,CN1N=NC(=O)NC1=N,3.9426,69.77,-0.2646,-0.0812,0.1835,0.102021,28.305,-466.188009,-466.180269,-466.179325,-466.220572,9
127712,CN1N=NC(=O)OC1=N,3.9524,66.42,-0.2822,-0.0997,0.1825,0.088863,27.353,-486.056858,-486.049174,-486.04823,-486.08969,9
127713,Cc1c(nnn1C)C#C,5.0705,81.93,-0.2304,-0.0052,0.2253,0.123306,31.897,-396.909887,-396.900965,-396.900021,-396.943576,9
127714,Cn1c(c(nn1)C#C)N,5.6757,79.1,-0.2132,0.007,0.2202,0.112445,31.757,-412.957021,-412.948292,-412.947348,-412.990296,9
127715,Cn1c(c(nn1)C#C)O,4.4689,74.9,-0.2258,-0.0004,0.2254,0.1,30.526,-432.83373,-432.825188,-432.824244,-432.867316,9
127716,Cc1c(nnn1C)C#N,7.2215,75.44,-0.2671,-0.0268,0.2402,0.113042,29.754,-413.014536,-413.005985,-413.005041,-413.048076,9
127717,Cn1c(c(nn1)C#N)N,7.5876,72.65,-0.242,-0.0138,0.2282,0.102195,29.65,-429.062454,-429.054121,-429.053177,-429.095511,9
127718,Cc1c(n(nn1)C)C#C,3.8801,81.91,-0.2372,-0.0292,0.208,0.123102,31.98,-396.911702,-396.902528,-396.901584,-396.946748,9
127719,Cc1c(n(nn1)C)C#N,1.1274,75.88,-0.2702,-0.053,0.2172,0.11284,29.832,-413.013873,-413.005081,-413.004137,-413.04866,9
127720,Cc1c(n(nn1)C)C=O,1.5133,75.34,-0.2672,-0.0725,0.1947,0.123805,30.438,-434.090054,-434.081173,-434.080229,-434.12468,9
127721,Cc1c(n(nn1)C)CO,3.2824,75.55,-0.2438,-0.0047,0.2391,0.147409,33.122,-435.271013,-435.261483,-435.260539,-435.306181,9
127722,CN1N=NC(C)=CC1=N,1.8498,82.07,-0.2257,-0.0609,0.1648,0.136499,31.153,-414.181969,-414.173584,-414.172639,-414.214883,9
127723,CN1N=NC(C)=CC1=O,1.127,76.36,-0.2509,-0.0694,0.1815,0.124087,30.263,-434.08598,-434.077632,-434.076688,-434.119056,9
127724,CN1N=NC(C)=NC1=N,0.4151,77.55,-0.244,-0.0807,0.1633,0.124571,30.253,-430.238988,-430.230654,-430.229709,-430.272111,9
127725,Cc1nc(=O)n(nn1)C,1.9802,71.99,-0.2543,-0.0905,0.1638,0.112034,29.402,-450.139781,-450.131474,-450.13053,-450.173109,9
127726,Cc1c(nnn1C)C=O,7.5788,75.69,-0.249,-0.0452,0.2038,0.123437,30.618,-434.084542,-434.075664,-434.07472,-434.118601,9
127727,Cn1c(c(nn1)C=O)N,8.2779,73.34,-0.2395,-0.0372,0.2023,0.112478,30.563,-450.132619,-450.123978,-450.123033,-450.166045,9
127728,Cn1nc(nn1)CC#C,2.6842,73.05,-0.2681,-0.0255,0.2427,0.112276,29.75,-412.944029,-412.935441,-412.934497,-412.979298,9
127729,Cn1nc(nn1)CC#N,4.3887,68.18,-0.3022,-0.0399,0.2623,0.102033,27.626,-429.050788,-429.04261,-429.041666,-429.085517,9
127730,Cn1nc(nn1)CC=O,3.5985,69.09,-0.2572,-0.0323,0.2249,0.112125,28.642,-450.124671,-450.116091,-450.115146,-450.160004,9
127731,Cn1nc(nn1)CCO,2.0817,71.75,-0.2653,-0.0217,0.2436,0.136538,31.009,-451.313034,-451.303965,-451.303021,-451.348395,9
127732,CN1N=NC(C[NH3+])=C1[O-],4.1507,72.13,-0.2129,0.0226,0.2356,0.137831,31.248,-451.324145,-451.315463,-451.314519,-451.358029,9
127733,Cc1c(nnn1C)CO,4.0087,75.34,-0.2398,0.0034,0.2432,0.147622,33.038,-435.271624,-435.262246,-435.261302,-435.306161,9
127734,Cn1c(c(nn1)CO)N,4.5012,72.27,-0.2119,0.0167,0.2286,0.137004,32.582,-451.319377,-451.310362,-451.309417,-451.353183,9
127735,Cn1c(c(nn1)CO)O,3.1476,67.96,-0.2243,0.0139,0.2382,0.124873,30.922,-471.19885,-471.190163,-471.189219,-471.232834,9
127736,Cn1c(c(nn1)N)C#C,3.5459,79.68,-0.2074,-0.0241,0.1833,0.112621,31.777,-412.960797,-412.952073,-412.951128,-412.994163,9
127737,Cn1c(c(nn1)N)C#N,1.0138,73.65,-0.2327,-0.0459,0.1867,0.102388,29.626,-429.064249,-429.055926,-429.054982,-429.097411,9
127738,Cn1c(c(nn1)N)C=O,2.2328,73.87,-0.2219,-0.0611,0.1608,0.113274,30.227,-450.143517,-450.135151,-450.134207,-450.176411,9
127739,Cn1c(c(nn1)N)CO,3.1131,72.63,-0.2114,-0.0042,0.2073,0.1368,32.833,-451.317905,-451.308709,-451.307765,-451.351944,9
127740,CN1N=NC(N)=CC1=N,2.8539,79.63,-0.2095,-0.0514,0.158,0.125899,31.06,-430.239106,-430.230998,-430.230054,-430.27145,9
127741,CN1N=NC(N)=CC1=O,2.7148,74.12,-0.2342,-0.0583,0.1759,0.113458,30.239,-450.144785,-450.13669,-450.135746,-450.177277,9
127742,CN1N=NC(N)=NC1=N,2.2379,74.83,-0.2297,-0.0641,0.1656,0.113849,30.263,-446.305892,-446.297389,-446.296445,-446.340391,9
127743,Cn1c(=O)nc(nn1)N,2.9174,69.43,-0.2481,-0.073,0.1751,0.101718,29.257,-466.208297,-466.200157,-466.199212,-466.241122,9
127744,Cn1nc(nn1)N=CN,1.8085,77.3,-0.22,-0.0072,0.2128,0.113688,29.918,-446.305995,-446.297211,-446.296267,-446.340458,9
127745,Cn1nc(nn1)NC=N,4.3393,73.51,-0.2289,-0.0186,0.2103,0.114269,28.902,-446.290594,-446.282224,-446.28128,-446.324925,9
127746,Cn1nc(nn1)NC=O,5.6271,68.43,-0.2533,-0.0287,0.2246,0.101998,27.689,-466.192306,-466.184176,-466.183232,-466.226354,9
127747,Cn1c(c(nn1)O)C#C,2.6137,75.16,-0.2241,-0.0301,0.1941,0.100456,30.276,-432.837783,-432.829431,-432.828487,-432.870877,9
127748,Cn1c(c(nn1)O)C#N,2.0607,69.05,-0.2553,-0.0538,0.2015,0.090278,28.025,-448.939986,-448.93206,-448.931116,-448.972811,9
127749,Cn1c(c(nn1)O)C=O,4.9539,68.67,-0.2501,-0.079,0.1711,0.101449,27.972,-470.018299,-470.010479,-470.009535,-470.050846,9
127750,Cn1c(c(nn1)O)CO,1.9572,68.4,-0.2275,-0.0085,0.219,0.124731,31.453,-471.198598,-471.189825,-471.188881,-471.232223,9
127751,CN1N=NC(O)=NC1=N,1.771,69.67,-0.2467,-0.0818,0.165,0.102507,27.926,-466.178804,-466.171298,-466.170354,-466.210922,9
127752,Cn1c(=O)nc(nn1)O,3.4987,64.34,-0.2651,-0.0915,0.1737,0.089992,27.049,-486.079911,-486.072467,-486.071522,-486.112118,9
127753,CN1N=NC(OC=N)=N1,3.0437,68.62,-0.264,-0.0347,0.2294,0.101505,27.612,-466.164112,-466.155879,-466.154935,-466.198784,9
127754,Cn1nc(nn1)OC=O,4.7441,63.32,-0.2856,-0.0425,0.243,0.089129,26.683,-486.06432,-486.056327,-486.055383,-486.098061,9
127755,Cn1c2cc[nH]c2nn1,3.7721,74.65,-0.2143,-0.0068,0.2075,0.11596,27.082,-412.996276,-412.98914,-412.988195,-413.027839,9
127756,Cn1c2ccoc2nn1,5.0063,70.19,-0.2318,-0.025,0.2069,0.103569,25.438,-432.859906,-432.853123,-432.852179,-432.891287,9
127757,Cn1c2cn[nH]c2nn1,2.5707,70.06,-0.2433,-0.0318,0.2115,0.104614,25.668,-429.029391,-429.022503,-429.021559,-429.060803,9
127758,Cn1c2cnoc2nn1,5.4696,66.23,-0.2657,-0.0564,0.2093,0.091513,24.447,-448.876111,-448.869475,-448.868531,-448.907415,9
127759,Cn1c2c(nn1)CCC2,4.6997,78.71,-0.231,0.0064,0.2373,0.150733,28.886,-398.139821,-398.132041,-398.131097,-398.172427,9
127760,Cn1c2c(nn1)NCC2,4.9299,75.66,-0.1951,0.0058,0.2009,0.139485,28.325,-414.175485,-414.167889,-414.166945,-414.207736,9
127761,Cn1c2c(nn1)OCC2,5.9563,71.44,-0.212,-0.0021,0.2099,0.12667,27.415,-434.04967,-434.042094,-434.041149,-434.082249,9
127762,Cn1c2c(nn1)CNC2,4.3146,74.71,-0.2293,0.0017,0.231,0.139392,28.304,-414.170849,-414.163044,-414.1621,-414.20376,9
127763,Cn1c2c(nn1)COC2,3.9284,71.62,-0.2398,-0.005,0.2348,0.126375,27.379,-434.047767,-434.040098,-434.039154,-434.080524,9
127764,Cn1c2c([nH]cn2)nn1,2.6877,69.97,-0.2312,-0.0194,0.2118,0.104657,25.62,-429.051009,-429.044091,-429.043147,-429.082617,9
127765,Cn1c2c(nn1)ocn2,3.1528,65.69,-0.2501,-0.0401,0.21,0.092082,24.212,-448.914036,-448.907403,-448.906458,-448.94546,9
127766,Cn1c2c(nn1)onn2,4.2045,63.3,-0.2772,-0.0836,0.1936,0.078569,24.33,-464.91186,-464.905127,-464.904183,-464.943293,9
127767,Cn1c2c(cc[nH]2)nn1,5.9906,74.16,-0.2099,0.0032,0.2131,0.115429,27.483,-412.988544,-412.981204,-412.980259,-413.020323,9
127768,Cn1c2c(nc[nH]2)nn1,7.4965,69.94,-0.2284,-0.0105,0.2179,0.104075,26.033,-429.04254,-429.035525,-429.034581,-429.074073,9
127769,Cn1c2c(nn1)CCN2,5.1601,75.85,-0.2003,0.0172,0.2175,0.139231,28.545,-414.175443,-414.167727,-414.166782,-414.207928,9
127770,Cn1c2c(cn[nH]2)nn1,4.7754,69.85,-0.2444,-0.0202,0.2242,0.104108,26.077,-429.024483,-429.017393,-429.016449,-429.056136,9
127771,Cn1c2c(nn[nH]2)nn1,6.9447,66.45,-0.2608,-0.0435,0.2173,0.091657,25.208,-445.054762,-445.04789,-445.046946,-445.086221,9
127772,Cn1c2c(cco2)nn1,3.7957,69.76,-0.2276,-0.0111,0.2165,0.103236,25.699,-432.85411,-432.847212,-432.846267,-432.88568,9
127773,Cn1c2c(nco2)nn1,5.1734,65.69,-0.2466,-0.0277,0.219,0.091615,24.556,-448.907889,-448.901182,-448.900238,-448.939318,9
127774,Cn1c2c(nn1)CCO2,4.0639,71.68,-0.2133,0.0136,0.2269,0.126366,27.663,-434.050198,-434.042353,-434.041409,-434.084325,9
127775,Cn1c2c(nn1)OCO2,4.7145,64.38,-0.2075,0.0006,0.2082,0.10219,26.332,-469.954356,-469.946968,-469.946023,-469.986655,9
127776,Cn1c2c(cno2)nn1,2.3204,66.29,-0.262,-0.0409,0.2211,0.091073,24.821,-448.875295,-448.868494,-448.86755,-448.906905,9
127777,CN1N=NC2=C1ON=N2,0.8331,72.87,-0.2456,-0.0988,0.1467,0.077127,26.752,-464.959541,-464.951718,-464.950774,-464.992603,9
127778,Cn1c2c[nH]cc2nn1,5.2097,75.85,-0.1955,-0.0163,0.1792,0.115794,27.158,-412.986042,-412.978943,-412.977999,-413.01758,9
127779,Cn1c2c(c[nH]n2)nn1,3.3841,71.01,-0.2305,-0.0343,0.1962,0.104545,25.588,-429.026636,-429.019772,-429.018828,-429.058164,9
127780,Cn1c2cocc2nn1,3.5031,71.62,-0.2122,-0.0428,0.1694,0.103019,25.863,-432.845952,-432.839074,-432.838129,-432.877415,9
127781,Cn1c2c(con2)nn1,1.0499,67.31,-0.2502,-0.0665,0.1836,0.091009,24.767,-448.869873,-448.863125,-448.862181,-448.901391,9
127782,Cn1c2c[nH]nc2nn1,6.2139,71.09,-0.2286,-0.0365,0.1921,0.104488,25.605,-429.02396,-429.017151,-429.016207,-429.055316,9
127783,Cn1c2c(n[nH]n2)nn1,3.9438,66.73,-0.2614,-0.0585,0.2029,0.092867,24.381,-445.061656,-445.054999,-445.054055,-445.093032,9
127784,Cn1c2conc2nn1,5.9543,67.3,-0.2467,-0.0696,0.177,0.091007,24.729,-448.865467,-448.858789,-448.857844,-448.896801,9
127785,Cn1c2c(nn1)non2,4.2231,63.47,-0.2833,-0.0994,0.1839,0.078658,23.991,-464.887183,-464.880569,-464.879625,-464.91859,9
127786,CN1N=NC=C(C)C1=N,1.2257,80.8,-0.2278,-0.0611,0.1667,0.136721,31.0,-414.178122,-414.169862,-414.168918,-414.210783,9
127787,CN1N=NC=C(C)C1=O,0.8126,75.75,-0.2527,-0.0695,0.1832,0.124319,30.123,-434.085654,-434.077322,-434.076378,-434.118668,9
127788,CN1N=NC=C(N)C1=N,3.5419,78.93,-0.2113,-0.0469,0.1644,0.126099,30.78,-430.231795,-430.223769,-430.222825,-430.264067,9
127789,Cn1c(=O)c(cnn1)N,2.4984,74.07,-0.2231,-0.0478,0.1753,0.113535,30.159,-450.143174,-450.135019,-450.134075,-450.17575,9
127790,CC(=O)c1cnnn1C,2.4273,73.36,-0.2667,-0.0652,0.2015,0.124191,30.157,-434.092931,-434.084343,-434.083399,-434.126735,9
127791,Cn1c(cnn1)C(=O)N,3.479,69.23,-0.2666,-0.0425,0.2242,0.11391,29.861,-450.162145,-450.153766,-450.152822,-450.195739,9
127792,Cn1c(cnn1)C2CC2,4.9936,78.27,-0.2414,0.0051,0.2465,0.149132,30.197,-398.119328,-398.111016,-398.110072,-398.153264,9
127793,CN1N=NC=C1C1CN1,3.2307,75.03,-0.2472,-0.0069,0.2404,0.138082,29.176,-414.157883,-414.149742,-414.148798,-414.191567,9
127794,CN1N=NC=C1C1CO1,4.2088,71.76,-0.2517,-0.0125,0.2392,0.125339,28.429,-434.038372,-434.030452,-434.029507,-434.071475,9
127795,Cn1c(cnn1)CC#C,4.5205,75.97,-0.2529,-0.0003,0.2526,0.124152,30.742,-396.895692,-396.887122,-396.886177,-396.929479,9
127796,Cn1c(cnn1)CC#N,3.7472,71.12,-0.2695,-0.0165,0.253,0.113836,28.676,-413.001448,-412.99326,-412.992316,-413.035034,9
127797,Cn1c(cnn1)CC=O,3.4194,71.97,-0.2545,-0.0478,0.2066,0.124181,29.564,-434.075274,-434.066706,-434.065762,-434.109646,9
127798,Cn1c(cnn1)CCO,5.9235,74.37,-0.2427,0.0074,0.2501,0.148559,31.883,-435.263259,-435.254359,-435.253415,-435.297447,9
127799,Cn1c(cnn1)N2CC2,5.1544,75.68,-0.2252,0.0103,0.2356,0.137331,29.343,-414.152632,-414.144493,-414.143549,-414.186122,9
127800,Cn1c(cnn1)NC=N,6.9825,75.92,-0.2181,-0.0067,0.2114,0.125763,30.276,-430.243267,-430.234739,-430.233795,-430.277008,9
127801,Cn1c(cnn1)NC=O,6.6777,71.11,-0.2354,-0.022,0.2134,0.113503,28.998,-450.143832,-450.135564,-450.13462,-450.177462,9
127802,CN1N=NC=C1OC=N,5.7406,68.37,-0.2499,-0.0088,0.2411,0.113381,28.556,-450.112785,-450.10467,-450.103726,-450.146121,9
127803,Cn1c(cnn1)OC=O,1.8491,66.11,-0.2645,-0.0327,0.2318,0.100534,27.916,-470.0124,-470.004149,-470.003204,-470.046561,9
127804,CN1N=NN(C=O)C1=N,3.3416,68.97,-0.2445,-0.0636,0.1809,0.100524,28.641,-466.168758,-466.160431,-466.159487,-466.202504,9
127805,Cn1c(=O)n(nn1)C=O,3.7072,63.52,-0.2748,-0.0711,0.2036,0.088829,27.32,-486.077362,-486.069304,-486.068359,-486.110766,9
127806,Cn1c2nccn2nn1,1.254,70.27,-0.2257,-0.0292,0.1965,0.103848,25.313,-429.031765,-429.024872,-429.023928,-429.063525,9
127807,Cn1c2nncn2nn1,3.0737,65.81,-0.2499,-0.0507,0.1992,0.091635,24.429,-445.058309,-445.051529,-445.050584,-445.090021,9
127808,Cn1c2ncnn2nn1,3.7432,65.59,-0.264,-0.0431,0.2209,0.092463,23.897,-445.072493,-445.065833,-445.064889,-445.10414,9
127809,Cn1c2nnnn2nn1,5.429,61.91,-0.2847,-0.069,0.2157,0.079347,23.452,-461.078532,-461.071918,-461.070973,-461.110129,9
127810,CN1N=NNC(=N)C1=N,1.7959,74.84,-0.2334,-0.0373,0.1961,0.114311,29.366,-446.264894,-446.256913,-446.255969,-446.297616,9
127811,CN1N=NNC(=N)C1=O,2.6383,70.39,-0.2476,-0.0511,0.1965,0.101522,28.634,-466.15799,-466.150001,-466.149057,-466.191024,9
127812,CN1N=NNC(=O)C1=N,1.2379,69.43,-0.2471,-0.053,0.1941,0.102271,28.209,-466.167407,-466.159655,-466.158711,-466.199891,9
127813,Cn1c(=O)c(=O)[nH]nn1,2.8077,64.76,-0.267,-0.0648,0.2023,0.089544,27.498,-486.060344,-486.052591,-486.051647,-486.093114,9
127814,CN1N=NOC(=N)C1=N,1.3021,70.58,-0.2631,-0.0621,0.201,0.100576,28.815,-466.120911,-466.112894,-466.11195,-466.153929,9
127815,CN1N=NOC(=N)C1=O,2.3492,66.1,-0.2784,-0.0776,0.2008,0.087693,28.123,-486.01174,-486.003676,-486.002732,-486.045266,9
127816,CN1N=NOC(=O)C1=N,3.418,65.36,-0.2765,-0.0754,0.2012,0.088325,27.931,-486.01849,-486.010637,-486.009693,-486.051257,9
127817,Cn1c(=O)c(=O)onn1,4.2114,60.68,-0.2965,-0.0914,0.2051,0.075516,27.257,-505.908742,-505.900869,-505.899925,-505.941897,9
127818,CN=C(c1ccno1)N,5.085,77.19,-0.2416,-0.0398,0.2019,0.124582,30.709,-434.060558,-434.052107,-434.051162,-434.09412,9
127819,C[NH+]=C(N)C1=CN=N[N-]1,11.0498,79.52,-0.2256,-0.0414,0.1842,0.12539,31.277,-430.244715,-430.235725,-430.234781,-430.279119,9
127820,CN=C(c1cnno1)N,5.6743,73.23,-0.2542,-0.0589,0.1954,0.112069,30.199,-450.101309,-450.092877,-450.091933,-450.13493,9
127821,CN=C(c1c[nH]nn1)N,1.4974,75.62,-0.223,-0.01,0.213,0.126024,30.654,-430.256369,-430.247992,-430.247048,-430.289583,9
127822,CN=C(c1cnoc1)N,3.8227,74.97,-0.2344,-0.0251,0.2092,0.124766,30.68,-434.062096,-434.053649,-434.052704,-434.095718,9
127823,CN=C(c1conn1)N,2.6259,71.9,-0.2367,-0.0476,0.189,0.112165,30.375,-450.109243,-450.100816,-450.099872,-450.1426,9
127824,C[NH+]=C(N)C1=NC=N[N-]1,8.7971,79.93,-0.2159,-0.0393,0.1766,0.126439,30.607,-430.274346,-430.265558,-430.264614,-430.308509,9
127825,CN=C(c1ncno1)N,3.8292,72.34,-0.2483,-0.0561,0.1922,0.113173,29.618,-450.128603,-450.120322,-450.119377,-450.161917,9
127826,CN=C(c1cc[nH]n1)N,2.7709,79.86,-0.2163,-0.0034,0.2129,0.138103,31.717,-414.219338,-414.210819,-414.209874,-414.252609,9
127827,CN=C(c1nc[nH]n1)N,3.3662,75.31,-0.2204,-0.0138,0.2067,0.126514,30.387,-430.275738,-430.267431,-430.266487,-430.308948,9
127828,CN=C(c1cn[nH]n1)N,2.7662,75.52,-0.2283,-0.0214,0.2069,0.126523,30.569,-430.25994,-430.251536,-430.250592,-430.293234,9
127829,CN=C(c1n[nH]nn1)N,4.7037,71.79,-0.2374,-0.0373,0.2001,0.113998,29.665,-446.291576,-446.283301,-446.282356,-446.324931,9
127830,CN=C(c1ccon1)N,0.8083,75.45,-0.2348,-0.0309,0.2039,0.124817,30.785,-434.068236,-434.059831,-434.058887,-434.101539,9
127831,CN=C(c1ncon1)N,3.7479,70.93,-0.237,-0.0452,0.1918,0.113073,29.656,-450.125147,-450.116888,-450.115944,-450.158486,9
127832,CN=C(c1cnon1)N,3.6855,71.75,-0.2482,-0.0567,0.1916,0.112549,30.05,-450.092126,-450.083763,-450.082819,-450.125485,9
127833,CN=C(c1nnon1)N,3.8912,67.9,-0.2518,-0.0815,0.1703,0.099896,29.443,-466.12797,-466.119666,-466.118722,-466.161397,9
127834,CN=C(N)n1nnnn1,5.8029,67.96,-0.2698,-0.0715,0.1983,0.100588,28.803,-462.308902,-462.300635,-462.29969,-462.342533,9
127835,CN=C1C=C(C)NN=N1,4.9263,86.71,-0.2089,-0.0481,0.1609,0.135461,32.057,-414.167366,-414.158389,-414.157444,-414.201643,9
127836,CN=C1C=C(C)ON=N1,1.5237,85.09,-0.2285,-0.0763,0.1522,0.120724,32.473,-434.027603,-434.018292,-434.017348,-434.062167,9
127837,CN=C1C=C(N)NN=N1,5.531,83.63,-0.2011,-0.0466,0.1545,0.124742,31.762,-430.216691,-430.208007,-430.207063,-430.250349,9
127838,CN=C1C=C(N)ON=N1,3.1378,74.06,-0.2313,-0.0074,0.2239,0.106512,36.939,-450.183296,-450.171104,-450.17016,-450.225643,9
127839,CN=C1C=C(O)NN=N1,4.7513,78.79,-0.2118,-0.0552,0.1566,0.111685,30.976,-450.089629,-450.08102,-450.080076,-450.123257,9
127840,CN=C1C=CC=NN1C,1.8528,87.29,-0.1977,-0.0515,0.1462,0.148662,31.514,-398.138213,-398.129686,-398.128742,-398.171332,9
127841,CN=c1ccn(nc1)C,3.81,91.35,-0.194,-0.0311,0.1629,0.148276,31.794,-398.129889,-398.12103,-398.120086,-398.164012,9
127842,CN=C1C=CN(C)N=N1,4.7223,88.03,-0.2078,-0.0496,0.1583,0.135503,31.363,-414.156648,-414.147755,-414.146811,-414.191081,9
127843,CN=c1ccnncc1,2.5119,87.44,-0.2321,-0.0983,0.1338,0.124462,29.389,-396.885337,-396.877286,-396.876342,-396.918533,9
127844,CN=C1C=CN=NN1C,1.8491,82.31,-0.2215,-0.0673,0.1542,0.136345,30.747,-414.164831,-414.156344,-414.1554,-414.198129,9
127845,CN=C1C=CNN=C1C,3.7491,87.45,-0.1973,-0.0177,0.1796,0.148518,32.416,-398.144094,-398.135421,-398.134477,-398.177273,9
127846,CN=c1cc[nH]nc1N,2.7125,85.18,-0.1828,-0.0118,0.1709,0.13811,32.115,-414.2054,-414.197013,-414.196069,-414.238049,9
127847,CN=C1C=CNN=C1O,4.0285,81.31,-0.1889,-0.0213,0.1676,0.12535,31.001,-434.070744,-434.062406,-434.061462,-434.10393,9
127848,Cc1c(=NC)ccon1,2.3068,82.26,-0.23,-0.0451,0.1848,0.135037,31.51,-417.990602,-417.981981,-417.981037,-418.024085,9
127849,CN=c1cconc1N,1.8367,79.55,-0.216,-0.039,0.1769,0.124578,31.224,-434.050567,-434.042191,-434.041247,-434.083583,9
127850,CN=c1cncnn1C,0.4642,83.0,-0.2122,-0.0714,0.1408,0.136767,30.639,-414.184653,-414.176134,-414.17519,-414.218041,9
127851,CN=C1C=NN(C)C=N1,4.0789,86.44,-0.2129,-0.0396,0.1733,0.136704,30.719,-414.191339,-414.182559,-414.181615,-414.225737,9
127852,CN=c1cnn(nc1)C,2.3815,87.83,-0.2098,-0.0427,0.167,0.136122,30.944,-414.161872,-414.153054,-414.15211,-414.19639,9
127853,CN=C1C=NN(C)N=N1,2.5777,84.09,-0.2271,-0.0644,0.1627,0.123492,30.416,-430.188221,-430.179373,-430.178429,-430.223104,9
127854,CN=C1C=NNC(C)=C1,3.7928,89.73,-0.1956,-0.0295,0.1661,0.148322,32.518,-398.140493,-398.131613,-398.130668,-398.174161,9
127855,CN=C1C=NNC(C)=N1,4.0962,83.91,-0.2171,-0.0443,0.1728,0.136229,31.652,-414.19586,-414.186955,-414.186011,-414.230183,9
127856,CN=C1C=NNC(N)=C1,4.2484,86.29,-0.1903,-0.0279,0.1624,0.137569,32.236,-414.18937,-414.180745,-414.179801,-414.22255,9
127857,CN=C1C=N[N-]C(N)=[NH+]1,3.6241,80.58,-0.2148,-0.046,0.1688,0.125713,31.102,-430.253529,-430.245106,-430.244161,-430.286723,9
127858,CN=c1cc([nH]nc1)O,2.993,80.7,-0.1964,-0.0326,0.1638,0.125041,31.133,-434.069223,-434.060829,-434.059885,-434.102294,9
127859,CN=C1C=NNC(O)=N1,3.3392,74.71,-0.2214,-0.0384,0.183,0.113842,29.498,-450.144322,-450.136104,-450.13516,-450.178276,9
127860,CN=C1C=NNC=C1C,3.1401,87.94,-0.1959,-0.0291,0.1668,0.148712,32.29,-398.139922,-398.131235,-398.13029,-398.173143,9
127861,CN=C1C=NNC=C1N,3.2354,86.79,-0.1782,-0.0218,0.1564,0.138209,31.905,-414.193414,-414.185093,-414.184148,-414.22601,9
127862,CN=c1cn[nH]cc1O,4.4041,81.93,-0.1888,-0.0261,0.1627,0.125302,31.04,-434.058028,-434.049756,-434.048812,-434.090771,9
127863,Cc1c(=NC)cn[nH]n1,1.3467,83.88,-0.213,-0.0418,0.1712,0.136519,31.482,-414.173392,-414.164757,-414.163813,-414.206804,9
127864,CN=c1cn[nH]nc1N,1.0389,82.03,-0.1946,-0.0351,0.1596,0.126146,31.21,-430.2354,-430.22703,-430.226086,-430.268225,9
127865,CN=C1C=NOC(C)=C1,0.9798,85.37,-0.2252,-0.054,0.1712,0.134723,31.605,-417.988288,-417.979473,-417.978529,-418.022449,9
127866,Cc1nc(=NC)cno1,0.8872,80.54,-0.2446,-0.0602,0.1844,0.122772,30.749,-434.046904,-434.038135,-434.037191,-434.081347,9
127867,CN=C1C=NOC(N)=C1,2.3579,82.52,-0.2068,-0.0483,0.1585,0.123827,31.574,-434.041015,-434.032375,-434.03143,-434.074876,9
127868,CN=C1C=NOC(N)=N1,3.3097,76.49,-0.2332,-0.0462,0.187,0.112526,30.455,-450.117073,-450.108625,-450.107681,-450.150652,9
127869,CN=C1C=NOC(O)=C1,1.4847,77.16,-0.2199,-0.0578,0.1621,0.111388,30.175,-453.918664,-453.910253,-453.909309,-453.953282,9
127870,CN=c1cnoc(n1)O,1.5899,71.92,-0.2492,-0.0583,0.1909,0.100441,28.641,-469.990636,-469.982648,-469.981704,-470.023838,9
127871,Cc1concc1=NC,0.8383,82.85,-0.2267,-0.0551,0.1716,0.135227,31.377,-417.984961,-417.976326,-417.975382,-418.018507,9
127872,CN=c1cnocc1N,1.9577,81.83,-0.2033,-0.0513,0.152,0.124617,31.068,-434.036033,-434.027732,-434.026788,-434.068948,9
127873,Cc1c(=NC)cnon1,3.1333,79.71,-0.251,-0.0688,0.1822,0.122247,31.011,-434.000253,-433.991508,-433.990564,-434.035418,9
127874,CN=c1cnonc1N,3.3758,76.84,-0.2301,-0.0699,0.1602,0.111872,30.708,-450.059521,-450.051096,-450.050152,-450.093028,9
127875,CN=c1n(nnn1C)C,1.4815,77.88,-0.1997,-0.0067,0.193,0.146821,33.236,-431.411681,-431.401855,-431.40091,-431.447008,9
127876,CN=C1N=CC=NN1C,1.829,83.78,-0.2107,-0.0709,0.1399,0.136728,30.609,-414.189067,-414.180524,-414.17958,-414.222811,9
127877,CN=c1ncn(nn1)C,4.6898,81.85,-0.2295,-0.0656,0.164,0.123642,30.408,-430.209219,-430.200474,-430.19953,-430.243636,9
127878,CN=c1ncnncn1,2.0838,73.38,-0.2423,-0.1252,0.117,0.10064,27.759,-428.986318,-428.978596,-428.977652,-429.018805,9
127879,CN=C1N=CN=NN1C,1.0671,78.41,-0.237,-0.087,0.15,0.124671,29.777,-430.219344,-430.210946,-430.210002,-430.252823,9
127880,CN=C1N=CNN=C1C,3.2569,83.13,-0.2159,-0.0317,0.1842,0.136748,31.39,-414.203639,-414.194932,-414.193987,-414.237586,9
127881,CN=C1N=CNN=C1N,2.5637,80.58,-0.1993,-0.0141,0.1852,0.126286,31.164,-430.26617,-430.257674,-430.25673,-430.29965,9
127882,Cc1c(=NC)ncon1,0.624,78.24,-0.2503,-0.0517,0.1986,0.123467,30.465,-434.053486,-434.044976,-434.044031,-434.087102,9
127883,CN=C1N=CON=C1N,1.0141,75.29,-0.2322,-0.0415,0.1908,0.112995,30.232,-450.114151,-450.105844,-450.104899,-450.147287,9
127884,CN=c1nnn(nn1)C,3.1184,77.76,-0.2381,-0.0803,0.1578,0.110846,29.875,-446.209106,-446.200576,-446.199632,-446.242863,9
127885,Cc1[nH]nnc(=NC)n1,4.4331,80.52,-0.2293,-0.0626,0.1667,0.123846,30.842,-430.223134,-430.214523,-430.213579,-430.256744,9
127886,CN=c1nc([nH]nn1)N,5.2383,77.85,-0.2258,-0.0594,0.1664,0.113327,30.541,-446.28087,-446.27257,-446.271626,-446.313922,9
127887,CN=c1nc([nH]nn1)O,3.3287,72.53,-0.2359,-0.0682,0.1677,0.101194,28.901,-466.163227,-466.155284,-466.154339,-466.19611,9
127888,CN=C1N=NNC=C1C,4.4429,84.02,-0.2109,-0.0496,0.1613,0.135697,31.826,-414.166642,-414.15773,-414.156786,-414.201443,9
127889,CN=C1N=NNC=C1N,4.8883,82.9,-0.1919,-0.0369,0.155,0.125308,31.432,-430.221613,-430.213126,-430.212182,-430.255068,9
127890,CN=C1N=NNN=C1C,1.9211,80.31,-0.2296,-0.0596,0.17,0.123746,30.913,-430.200154,-430.191367,-430.190423,-430.234855,9
127891,CN=C1N=NNN=C1N,2.8247,78.2,-0.2116,-0.0431,0.1685,0.113372,30.611,-446.264675,-446.256049,-446.255105,-446.298743,9
127892,CN=C1N=NOC(C)=N1,2.3445,72.72,-0.2496,-0.0271,0.2225,0.105578,36.248,-450.194637,-450.182013,-450.181069,-450.238512,9
127893,CN=C1N=NOC(N)=N1,2.0651,68.64,-0.2477,-0.0082,0.2396,0.09531,35.893,-466.263299,-466.250856,-466.249912,-466.307205,9
127894,CN=C1N=NOC(O)=N1,2.2319,64.56,-0.2629,-0.0191,0.2438,0.083792,33.67,-486.140864,-486.129102,-486.128158,-486.183858,9
127895,CN=C1N=NOC=C1C,1.7423,81.46,-0.2328,-0.0757,0.1571,0.121571,31.902,-434.022724,-434.013804,-434.01286,-434.056555,9
127896,CN=C1N=NOC=C1N,3.1777,79.86,-0.2102,-0.0672,0.143,0.111453,31.073,-450.072197,-450.063782,-450.062838,-450.105314,9
127897,CN=C1N=NON=C1C,2.642,76.41,-0.2517,-0.0866,0.1651,0.109515,30.807,-450.035341,-450.026669,-450.025725,-450.069368,9
127898,CN=C1N=NON=C1N,3.7056,74.08,-0.2419,-0.0804,0.1615,0.099208,30.349,-466.095096,-466.086687,-466.085743,-466.128369,9
127899,CN=C1NC(=N)C=NO1,1.4745,76.3,-0.2432,-0.0713,0.1719,0.11278,29.672,-450.104933,-450.096535,-450.095591,-450.139604,9
127900,CN=C1NC(=N)N=NO1,0.3523,74.16,-0.2534,-0.0985,0.155,0.099765,29.544,-466.140695,-466.132164,-466.131219,-466.175567,9
127901,CN=C1NC(=N)NN=N1,2.0734,78.62,-0.2427,-0.0736,0.1691,0.113612,29.983,-446.283493,-446.275169,-446.274225,-446.317122,9
127902,CN=C1NC(=N)ON=C1,2.6783,77.48,-0.2464,-0.0701,0.1764,0.112755,29.732,-450.105033,-450.096781,-450.095837,-450.138601,9
127903,CN=C1NC(=N)ON=N1,1.5319,75.35,-0.2555,-0.098,0.1575,0.09967,29.692,-466.142189,-466.133844,-466.132899,-466.175862,9
127904,CN=c1[nH]c(no1)C#C,3.5003,76.95,-0.2218,-0.0488,0.1731,0.099266,30.6,-432.816515,-432.807787,-432.806842,-432.850898,9
127905,CN=c1[nH]c(no1)C#N,2.3603,71.03,-0.2434,-0.0758,0.1676,0.088721,28.746,-448.913174,-448.904759,-448.903814,-448.947347,9
127906,CN=c1[nH]c(=O)cno1,0.762,70.07,-0.2581,-0.0816,0.1765,0.100474,28.679,-470.004192,-469.995957,-469.995013,-470.038918,9
127907,CN=c1[nH]c(=O)nno1,2.1734,68.02,-0.2683,-0.1087,0.1595,0.087176,28.899,-486.037815,-486.029325,-486.028381,-486.072461,9
127908,CN=C1NC(=O)NN=C1,2.3786,74.83,-0.243,-0.0626,0.1804,0.114351,29.244,-450.164214,-450.156009,-450.155065,-450.198428,9
127909,CN=C1NC(=O)NN=N1,0.5093,72.29,-0.256,-0.0816,0.1744,0.101796,28.591,-466.191579,-466.183543,-466.182599,-466.224908,9
127910,CN=c1cnoc(=O)[nH]1,4.488,71.32,-0.2692,-0.0776,0.1916,0.100916,28.46,-470.010123,-470.002145,-470.001201,-470.04334,9
127911,CN=C1NC(=O)ON=N1,3.5876,69.01,-0.2808,-0.1064,0.1744,0.087741,28.483,-486.046166,-486.038058,-486.037114,-486.079533,9
127912,CN=c1[nH]c(no1)C=O,3.3858,70.35,-0.2334,-0.0952,0.1382,0.099115,29.622,-469.987709,-469.978936,-469.977992,-470.022402,9
127913,CN=c1[nH]c(no1)CN,2.5076,73.95,-0.2168,0.009,0.2258,0.135905,32.833,-451.30846,-451.298888,-451.297944,-451.346914,9
127914,CN=c1[nH]c(no1)CO,2.7125,70.64,-0.2179,-0.0052,0.2126,0.123589,31.772,-471.185718,-471.176588,-471.175644,-471.220619,9
127915,CN=c1[nH]c(nn1C)O,2.4506,74.7,-0.1782,0.0479,0.2261,0.135203,33.568,-451.335039,-451.325262,-451.324318,-451.37094,9
127916,CN=c1[nH]cnn1C=O,6.3163,73.38,-0.2204,-0.0308,0.1897,0.112766,29.699,-450.147343,-450.13881,-450.137866,-450.180986,9
127917,CN=C1NC=NNC1=N,3.8054,79.5,-0.2113,-0.0229,0.1884,0.126089,30.674,-430.242626,-430.234322,-430.233378,-430.275747,9
127918,CN=c1c(=O)[nH]nc[nH]1,5.1011,74.08,-0.2265,-0.0345,0.192,0.114261,29.389,-450.148545,-450.140525,-450.13958,-450.18132,9
127919,CN=C1NC=NOC1=N,2.4177,74.98,-0.2351,-0.0473,0.1878,0.112829,29.732,-450.099516,-450.091269,-450.090325,-450.133193,9
127920,CN=c1c(=O)onc[nH]1,4.2646,70.08,-0.2475,-0.0625,0.185,0.100587,28.83,-469.998962,-469.990832,-469.989888,-470.032596,9
127921,CN=C1NN=C(C)C=C1,1.9599,88.21,-0.2009,-0.047,0.1539,0.148464,32.232,-398.147749,-398.139123,-398.138179,-398.180884,9
127922,CN=C1NN=C(C)C=N1,2.6713,85.02,-0.2083,-0.0715,0.1368,0.13644,31.386,-414.197167,-414.188375,-414.187431,-414.23124,9
127923,Cc1ncc(=NC)[nH]n1,1.7173,83.71,-0.2163,-0.0653,0.151,0.136417,31.434,-414.196517,-414.187931,-414.186987,-414.229771,9
127924,CN=c1[nH]c(n[nH]1)CO,1.7558,74.4,-0.1931,0.0101,0.2032,0.136347,33.006,-451.326832,-451.317501,-451.316557,-451.361416,9
127925,CN=C1NN=C(N)C=N1,3.692,81.87,-0.1924,-0.0686,0.1238,0.125603,31.26,-430.246793,-430.238194,-430.237249,-430.280608,9
127926,CN=c1cnc(n[nH]1)N,2.247,80.56,-0.1959,-0.0617,0.1342,0.125878,31.228,-430.251442,-430.24312,-430.242175,-430.284212,9
127927,CN=c1[nH]c(n[nH]1)C#C,1.2102,82.22,-0.1958,-0.0311,0.1647,0.111805,32.043,-412.9604,-412.951302,-412.950358,-412.994572,9
127928,CN=c1[nH]c(n[nH]1)C#N,2.9999,75.85,-0.2174,-0.057,0.1604,0.101515,29.974,-429.05996,-429.051288,-429.050343,-429.09377,9
127929,CN=c1[nH]c(n[nH]1)C=O,2.0563,76.68,-0.2093,-0.0765,0.1328,0.112195,30.641,-450.134438,-450.125588,-450.124644,-450.168403,9
127930,CN=c1ccc(n[nH]1)O,1.8842,79.45,-0.1973,-0.05,0.1473,0.125551,30.613,-434.080595,-434.07254,-434.071596,-434.113079,9
127931,CN=c1[nH]nc(n1C)O,1.7605,73.52,-0.1886,0.0483,0.2369,0.136083,33.001,-451.335803,-451.326405,-451.325461,-451.370552,9
127932,CN=c1cnc(n[nH]1)O,0.2057,75.43,-0.2101,-0.0738,0.1362,0.113634,29.7,-450.128266,-450.120269,-450.119324,-450.160859,9
127933,CN=c1[nH]c(=O)cn[nH]1,3.176,74.2,-0.2385,-0.0628,0.1757,0.114273,29.389,-450.156577,-450.148486,-450.147541,-450.18956,9
127934,CN=C1NN=CC(C)=C1,1.8666,87.75,-0.2019,-0.045,0.157,0.148536,32.168,-398.146524,-398.137856,-398.136911,-398.179764,9
127935,CN=C1NN=CC(C)=N1,2.9876,83.3,-0.2178,-0.0666,0.1512,0.13619,31.452,-414.194344,-414.185693,-414.184748,-414.227846,9
127936,CN=C1NN=CC(N)=C1,3.137,85.17,-0.1904,-0.0358,0.1546,0.137756,32.123,-414.198442,-414.190018,-414.189074,-414.23116,9
127937,CN=C1NN=CC(N)=N1,4.1399,80.65,-0.2005,-0.0493,0.1513,0.125913,31.313,-430.263939,-430.255342,-430.254397,-430.297632,9
127938,CN=C1NN=CC(O)=C1,3.0494,79.98,-0.2002,-0.0462,0.154,0.125214,30.859,-434.073197,-434.064996,-434.064052,-434.105818,9
127939,CN=C1NN=CC=C1C,1.0366,86.45,-0.2032,-0.045,0.1582,0.148801,31.964,-398.148772,-398.140223,-398.139278,-398.181782,9
127940,CN=C1NN=CC=C1N,1.6699,84.34,-0.1881,-0.0222,0.1659,0.138222,31.823,-414.208738,-414.200401,-414.199457,-414.241311,9
127941,CN=C1NN=CC=C1O,2.2211,79.76,-0.1984,-0.0358,0.1626,0.125804,30.346,-434.072408,-434.064414,-434.06347,-434.10482,9
127942,CN=c1[nH]ncn1C=O,2.8033,72.54,-0.2194,-0.0443,0.175,0.112733,29.822,-450.149517,-450.140787,-450.139843,-450.183586,9
127943,CN=C1NN=CN=C1C,1.3168,81.75,-0.2189,-0.0612,0.1577,0.136757,31.209,-414.198913,-414.190402,-414.189458,-414.232056,9
127944,CN=c1c(ncn[nH]1)N,1.6764,78.87,-0.2047,-0.0326,0.172,0.126646,30.835,-430.269187,-430.260923,-430.259979,-430.301841,9
127945,CN=C1NN=CN=C1O,0.7952,74.75,-0.2161,-0.0497,0.1663,0.114493,29.029,-450.136416,-450.128614,-450.127669,-450.16882,9
127946,CN=C1NN=CNC1=N,3.7066,79.71,-0.2105,-0.0222,0.1883,0.126218,30.607,-430.242219,-430.233971,-430.233027,-430.275222,9
127947,CN=c1c(=O)[nH]cn[nH]1,3.7021,74.46,-0.2207,-0.0363,0.1844,0.114236,29.437,-450.147933,-450.139909,-450.138965,-450.180717,9
127948,CN=C1NN=NC(=N)N1,3.1367,76.89,-0.2461,-0.0755,0.1706,0.113784,29.769,-446.283649,-446.275301,-446.274357,-446.317401,9
127949,CN=c1[nH]c(=O)nn[nH]1,4.8524,70.4,-0.2612,-0.0852,0.176,0.101553,28.687,-466.180909,-466.172791,-466.171847,-466.214358,9
127950,CN=c1[nH]nnc(=O)o1,3.9815,67.61,-0.2757,-0.0994,0.1763,0.088587,27.628,-486.050775,-486.04272,-486.041776,-486.0847,9
127951,CN=C1NN=NC(C)=C1,0.4105,83.78,-0.2236,-0.0636,0.16,0.135929,31.491,-414.173315,-414.164675,-414.16373,-414.206681,9
127952,CN=C1NN=NC(C)=N1,1.651,78.84,-0.2423,-0.0842,0.1581,0.123812,30.682,-430.223964,-430.215368,-430.214424,-430.25756,9
127953,CN=C1NN=NC(N)=C1,1.4429,81.55,-0.2048,-0.0564,0.1484,0.125372,31.349,-430.229433,-430.2211,-430.220156,-430.26217,9
127954,CN=C1NN=NC(N)=N1,2.3819,76.2,-0.2212,-0.0664,0.1548,0.113665,30.432,-446.298648,-446.289997,-446.289053,-446.332623,9
127955,CN=C1NN=NC(O)=N1,1.1484,71.26,-0.2378,-0.0842,0.1536,0.102117,28.173,-466.171379,-466.163521,-466.162577,-466.204403,9
127956,CN=C1NN=NC=C1C,1.4515,82.21,-0.2253,-0.0635,0.1618,0.136395,31.212,-414.173478,-414.164982,-414.164038,-414.20654,9
127957,CN=c1c(cnn[nH]1)N,2.9076,80.67,-0.2054,-0.0401,0.1653,0.125482,31.291,-430.232911,-430.224507,-430.223563,-430.265716,9
127958,CN=c1[nH]nnn1C=O,4.9663,69.63,-0.2416,-0.0633,0.1783,0.100068,29.083,-466.161392,-466.152826,-466.151882,-466.195245,9
127959,CN=C1NN=NNC1=N,1.3589,76.47,-0.2371,-0.0372,0.1998,0.11346,29.887,-446.250608,-446.24236,-446.241416,-446.283894,9
127960,CN=c1c(=O)[nH]nn[nH]1,2.7029,71.02,-0.2498,-0.0508,0.1989,0.101488,28.723,-466.154395,-466.146392,-466.145448,-466.187347,9
127961,CN=C1OC(=O)NN=C1,1.4175,71.37,-0.2578,-0.0677,0.1901,0.101307,28.298,-470.035032,-470.026941,-470.025997,-470.068981,9
127962,CN=C1OC(=O)NN=N1,2.4227,68.41,-0.2725,-0.0974,0.1751,0.088738,27.555,-486.05519,-486.047296,-486.046352,-486.088734,9
127963,CN=c1cnoc(=O)o1,3.5361,67.07,-0.2941,-0.0862,0.2079,0.087674,27.518,-489.879956,-489.871991,-489.871047,-489.913614,9
127964,CN=C1OC(=O)ON=N1,4.0685,65.23,-0.3,-0.1217,0.1784,0.074264,27.737,-505.909063,-505.900914,-505.89997,-505.943131,9
127965,Cc1nn(c(=NC)o1)C,1.743,79.54,-0.1961,0.0143,0.2103,0.146041,33.586,-435.284162,-435.274178,-435.273234,-435.320465,9
127966,CN=c1n(nc(o1)N)C,2.6725,75.63,-0.1851,0.0394,0.2245,0.135388,33.322,-451.333181,-451.323464,-451.32252,-451.368929,9
127967,CN=c1n(nc(o1)O)C,1.7672,70.93,-0.1962,0.0377,0.2339,0.122766,32.293,-471.206811,-471.197277,-471.196332,-471.242185,9
127968,CN=c1n(nco1)C=O,4.1964,69.59,-0.241,-0.0388,0.2022,0.100501,28.186,-470.020632,-470.0124,-470.011456,-470.054389,9
127969,CN=C1OC=NOC1=N,2.9886,70.95,-0.2666,-0.0552,0.2113,0.099662,28.661,-469.964681,-469.956418,-469.955474,-469.998954,9
127970,CN=c1c(=O)onco1,4.8762,65.61,-0.2819,-0.0713,0.2105,0.087605,27.71,-489.863637,-489.85559,-489.854646,-489.897409,9
127971,CN=C1ON=C(C)C=C1,3.2117,84.21,-0.2268,-0.0665,0.1602,0.134691,31.72,-417.996539,-417.9878,-417.986855,-418.030226,9
127972,CN=C1ON=C(C)C=N1,3.6518,79.85,-0.2429,-0.0905,0.1525,0.122539,30.862,-434.040266,-434.031558,-434.030614,-434.074736,9
127973,Cc1noc(=NC)n1C,3.9384,77.82,-0.2078,0.0129,0.2207,0.146014,33.579,-435.267302,-435.257401,-435.256456,-435.303435,9
127974,Cc1ncc(=NC)on1,0.9103,79.65,-0.2465,-0.086,0.1606,0.122776,30.796,-434.045159,-434.036481,-434.035536,-434.079089,9
127975,CN=c1oc(no1)CO,1.0395,66.7,-0.2472,-0.0104,0.2368,0.110702,30.539,-491.055521,-491.046491,-491.045547,-491.090726,9
127976,CN=C1ON=C(N)C=C1,3.9439,80.89,-0.2143,-0.0608,0.1535,0.12421,31.289,-434.048982,-434.040531,-434.039587,-434.082217,9
127977,CN=C1ON=C(N)C=N1,4.5773,76.85,-0.2283,-0.084,0.1443,0.112025,30.49,-450.092557,-450.084149,-450.083205,-450.126366,9
127978,CN=c1n(c(no1)N)C,4.3931,74.29,-0.2031,0.0326,0.2357,0.135528,33.115,-451.316959,-451.307375,-451.306431,-451.352467,9
127979,CN=c1cnc(no1)N,2.112,76.51,-0.2249,-0.0802,0.1447,0.112373,30.441,-450.100897,-450.092499,-450.091555,-450.134304,9
127980,CN=C1ON=C(O)C=C1,2.1157,75.97,-0.2255,-0.0684,0.1572,0.111979,29.817,-453.9292,-453.92109,-453.920146,-453.962225,9
127981,CN=c1n(c(no1)O)C,3.1218,70.15,-0.2109,0.0336,0.2445,0.123163,31.906,-471.19534,-471.185942,-471.184998,-471.231128,9
127982,CN=c1cnc(no1)O,0.7215,71.52,-0.2426,-0.0909,0.1518,0.100254,28.7,-469.976747,-469.968747,-469.967802,-470.009937,9
127983,CN=c1oc(no1)C#C,1.8476,73.28,-0.2465,-0.0619,0.1846,0.086907,28.991,-452.685686,-452.677295,-452.676351,-452.720012,9
127984,CN=c1oc(no1)C#N,2.5232,67.16,-0.2713,-0.0907,0.1806,0.076343,27.171,-468.779706,-468.771671,-468.770727,-468.813343,9
127985,CN=c1oc(no1)C=O,1.6785,66.23,-0.261,-0.1057,0.1553,0.08687,28.022,-489.858506,-489.850111,-489.849167,-489.892847,9
127986,CN=C1ON=C2CCN12,4.0791,75.01,-0.2173,-0.0006,0.2167,0.124745,28.809,-434.014567,-434.006558,-434.005614,-434.047691,9
127987,CN=c1oc(=O)cno1,2.2402,66.43,-0.2791,-0.0993,0.1798,0.087381,27.786,-489.86653,-489.858417,-489.857473,-489.900672,9
127988,CN=C1ON=CC(C)=C1,3.3894,84.2,-0.2262,-0.0652,0.161,0.134666,31.665,-417.99483,-417.986012,-417.985068,-418.028697,9
127989,CN=C1ON=CC(C)=N1,3.5022,79.7,-0.2432,-0.0871,0.1561,0.122388,30.905,-434.042347,-434.033569,-434.032624,-434.076826,9
127990,CN=c1cc(cno1)N,4.824,81.85,-0.2082,-0.0549,0.1534,0.123944,31.605,-434.046765,-434.0382,-434.037256,-434.080105,9
127991,CN=C1ON=CC(N)=N1,5.2083,76.86,-0.2253,-0.0699,0.1554,0.111925,30.889,-450.105795,-450.097219,-450.096275,-450.139424,9
127992,CN=C1ON=CC=C1C,2.8091,82.67,-0.2283,-0.0655,0.1628,0.134927,31.491,-417.996827,-417.988112,-417.987167,-418.030482,9
127993,CN=C1ON=CC=C1N,3.8285,80.7,-0.209,-0.0422,0.1668,0.124133,31.503,-434.057831,-434.04917,-434.048226,-434.091332,9
127994,CN=C1ON=CC=C1O,3.9043,76.11,-0.2235,-0.0569,0.1666,0.111894,29.83,-453.920849,-453.912676,-453.911732,-453.954012,9
127995,CN=c1n(cno1)C=O,0.775,69.01,-0.2466,-0.056,0.1905,0.100128,28.38,-470.006566,-469.998225,-469.997281,-470.040954,9
127996,CN=C1ON=CN=C1C,1.0908,77.78,-0.2485,-0.0829,0.1656,0.122945,30.643,-434.046908,-434.038227,-434.037282,-434.08087,9
127997,CN=C1ON=CN=C1N,2.9415,75.02,-0.2323,-0.0553,0.177,0.112982,30.12,-450.118358,-450.11001,-450.109066,-450.15172,9
127998,CN=C1ON=CN=C1O,1.6867,70.91,-0.246,-0.0722,0.1738,0.100652,28.407,-469.984871,-469.976883,-469.975939,-470.018267,9
127999,CN=C1ON=CNC1=N,4.4317,75.41,-0.2418,-0.0415,0.2003,0.112406,29.885,-450.093025,-450.0846,-450.083656,-450.127348,9
128000,CN=c1c(=O)[nH]cno1,3.4118,70.12,-0.2526,-0.0571,0.1955,0.100435,28.736,-469.997186,-469.988982,-469.988038,-470.031252,9
128001,CN=C1ON=COC1=N,2.3172,70.68,-0.2646,-0.0574,0.2072,0.099576,28.646,-469.964079,-469.95579,-469.954846,-469.999118,9
128002,CN=c1c(=O)ocno1,2.2089,65.56,-0.2751,-0.0758,0.1992,0.087428,27.713,-489.863431,-489.855322,-489.854378,-489.897959,9
128003,CN=c1oc(=O)nno1,2.3843,63.91,-0.2867,-0.1251,0.1616,0.074086,27.96,-505.898475,-505.890217,-505.889273,-505.932425,9
128004,CN=C1ON=NC(C)=C1,2.5678,80.91,-0.2432,-0.0884,0.1548,0.121575,31.61,-434.0291,-434.02012,-434.019176,-434.063448,9
128005,CN=C1ON=NC(C)=N1,1.7656,76.25,-0.2551,-0.1072,0.1478,0.109521,30.791,-450.078222,-450.069378,-450.068434,-450.112569,9
128006,CN=C1ON=NC(N)=C1,3.7782,78.57,-0.2197,-0.0796,0.1401,0.111174,31.277,-450.083319,-450.074712,-450.073767,-450.116873,9
128007,CN=C1ON=NC(N)=N1,3.6203,72.94,-0.2391,-0.0925,0.1466,0.099101,30.524,-466.144034,-466.135175,-466.134231,-466.178983,9
128008,CN=C1ON=NC(O)=N1,2.4462,67.61,-0.2609,-0.1109,0.15,0.087353,28.388,-486.013916,-486.005778,-486.004834,-486.048221,9
128009,CN=C1ON=NC=C1C,2.5445,79.13,-0.2472,-0.0884,0.1588,0.12194,31.416,-434.029442,-434.020554,-434.01961,-434.063524,9
128010,CN=C1ON=NC=C1N,4.356,78.62,-0.2306,-0.0652,0.1655,0.110886,31.658,-450.093791,-450.08488,-450.083936,-450.127822,9
128011,CN=C1ON=NC=C1O,3.2795,72.93,-0.2432,-0.0803,0.1629,0.098903,29.699,-469.953122,-469.944774,-469.94383,-469.986833,9
128012,CN=c1n(nno1)C=O,2.9748,66.07,-0.2666,-0.0801,0.1865,0.087304,27.893,-486.021745,-486.013459,-486.012515,-486.055739,9
128013,CN=C1ON=NNC1=N,2.2224,72.81,-0.2639,-0.0598,0.204,0.099529,29.38,-466.105864,-466.097425,-466.096481,-466.140317,9
128014,CN=c1c(=O)[nH]nno1,0.9913,67.39,-0.278,-0.0759,0.2022,0.087509,28.299,-486.00801,-485.999777,-485.998832,-486.042192,9
128015,CN=C1ON=NOC1=N,0.7747,68.82,-0.2803,-0.0689,0.2113,0.085915,28.594,-485.957745,-485.949385,-485.94844,-485.992333,9
128016,CN=c1c(=O)onno1,2.9091,63.43,-0.296,-0.0876,0.2084,0.07378,27.709,-505.855184,-505.847011,-505.846066,-505.889343,9
128017,CN=CNc1ccno1,5.0057,80.7,-0.2151,-0.0098,0.2053,0.124384,30.174,-434.054179,-434.045698,-434.044753,-434.088459,9
128018,CN=CNc1cnn[nH]1,6.5855,77.89,-0.2172,-0.0052,0.2119,0.125346,30.521,-430.23854,-430.229968,-430.229024,-430.272329,9
128019,CN=CNc1cnno1,5.9963,77.18,-0.2302,-0.0307,0.1996,0.111691,29.922,-450.096804,-450.088304,-450.08736,-450.130823,9
128020,CN=CNc1c[nH]nc1,4.255,82.03,-0.1948,0.0206,0.2154,0.137857,31.283,-414.201809,-414.193214,-414.192269,-414.235563,9
128021,CN=CNc1c[nH]nn1,2.6254,77.31,-0.21,0.003,0.213,0.126064,29.907,-430.248066,-430.239816,-430.238872,-430.281386,9
128022,CN=CNc1cnoc1,4.6031,76.88,-0.2146,-0.0076,0.2071,0.124776,30.092,-434.053998,-434.045646,-434.044702,-434.087485,9
128023,CN=CNc1conn1,4.177,73.29,-0.226,-0.0352,0.1908,0.112491,29.278,-450.101067,-450.092885,-450.091941,-450.134387,9
128024,CN=CNc1[nH]ncn1,4.3098,76.97,-0.2236,-0.0071,0.2165,0.127083,29.264,-430.281642,-430.273576,-430.272632,-430.314638,9
128025,CN=CNc1ncno1,3.863,74.88,-0.2402,-0.0223,0.2179,0.113391,28.649,-450.124825,-450.116662,-450.115717,-450.158468,9
128026,CN=CNc1cc[nH]n1,1.1373,81.98,-0.1986,0.0187,0.2173,0.138053,31.056,-414.210792,-414.20232,-414.201376,-414.244308,9
128027,CN=CNc1nc[nH]n1,1.6815,77.85,-0.2102,0.0093,0.2195,0.126352,29.791,-430.268975,-430.260631,-430.259687,-430.302728,9
128028,CN=CNc1cn[nH]n1,2.3324,77.37,-0.2137,-0.0018,0.2118,0.126591,29.809,-430.25165,-430.243353,-430.242409,-430.285087,9
128029,CN=CNc1n[nH]nn1,3.6029,74.23,-0.2269,-0.0233,0.2036,0.113998,28.86,-446.283854,-446.275573,-446.274628,-446.31815,9
128030,CN=CNc1ccon1,2.2862,77.52,-0.2244,-0.0096,0.2148,0.125091,29.776,-434.061224,-434.052995,-434.052051,-434.094665,9
128031,CN=CNc1ncon1,2.8965,73.68,-0.2346,-0.0211,0.2135,0.113225,28.775,-450.121627,-450.113474,-450.11253,-450.155146,9
128032,CN=CNc1cnon1,4.765,73.44,-0.2404,-0.0395,0.2008,0.112937,28.928,-450.08474,-450.076623,-450.075679,-450.118132,9
128033,CN=CNc1nnon1,4.4226,70.29,-0.2509,-0.0643,0.1865,0.100217,28.345,-466.123515,-466.115394,-466.11445,-466.157079,9
128034,CN=COc1ccn[nH]1,3.6855,76.44,-0.2226,-0.0074,0.2152,0.125664,29.325,-434.079505,-434.071447,-434.070503,-434.112659,9
128035,CN=COc1ccno1,0.7675,75.32,-0.2423,-0.0204,0.2219,0.111674,28.927,-453.926671,-453.91836,-453.917415,-453.961224,9
128036,CN=COc1cnno1,4.643,67.37,-0.2678,-0.0371,0.2307,0.099214,28.3,-469.965217,-469.957035,-469.956091,-469.999278,9
128037,CN=COc1c[nH]nc1,2.3235,76.51,-0.2311,0.008,0.239,0.125039,29.819,-434.069113,-434.060741,-434.059797,-434.103157,9
128038,CN=COc1c[nH]nn1,2.976,73.69,-0.2363,-0.015,0.2213,0.112918,28.836,-450.111201,-450.102918,-450.101974,-450.145863,9
128039,CN=COc1cnoc1,2.7878,72.56,-0.2504,-0.0248,0.2256,0.1117,28.816,-453.916446,-453.90824,-453.907295,-453.950417,9
128040,CN=COc1conn1,1.5629,70.01,-0.2552,-0.054,0.2012,0.09928,28.226,-469.962023,-469.953836,-469.952892,-469.996231,9
128041,CN=COc1ncno1,2.6729,65.71,-0.2821,-0.0235,0.2586,0.100522,27.378,-469.990379,-469.982387,-469.981442,-470.024454,9
128042,CN=COc1cc[nH]n1,3.9307,77.17,-0.2288,0.0071,0.2359,0.124957,29.997,-434.078323,-434.069877,-434.068933,-434.112526,9
128043,CN=COc1nc[nH]n1,4.879,72.57,-0.2445,-0.0068,0.2377,0.11362,28.556,-450.140214,-450.132011,-450.131067,-450.174277,9
128044,CN=COc1cn[nH]n1,2.3967,72.96,-0.2442,-0.0172,0.2271,0.113437,28.732,-450.116875,-450.108585,-450.107641,-450.151175,9
128045,CN=COc1n[nH]nn1,1.6593,69.14,-0.2619,-0.0396,0.2222,0.101389,27.548,-466.156081,-466.147965,-466.147021,-466.191091,9
128046,CN=COc1ccon1,1.4684,73.42,-0.2568,-0.0218,0.235,0.111857,28.803,-453.927166,-453.918917,-453.917973,-453.961536,9
128047,CN=COc1ncon1,1.8031,68.86,-0.2702,-0.0379,0.2323,0.100464,27.523,-469.990549,-469.982492,-469.981548,-470.02474,9
128048,CN=COc1cnon1,1.9071,69.62,-0.2725,-0.0549,0.2176,0.099589,27.972,-469.948194,-469.940003,-469.939059,-469.983175,9
128049,CN=COc1nnon1,3.1516,65.85,-0.2872,-0.082,0.2052,0.087276,27.216,-485.989937,-485.981884,-485.980939,-486.024249,9
128050,CNC(=N)c1ccno1,0.7106,75.31,-0.2298,-0.0463,0.1835,0.1249,30.516,-434.066949,-434.058169,-434.057224,-434.102069,9
128051,CNC(=[NH2+])C1=CN=N[N-]1,11.0498,79.52,-0.2256,-0.0414,0.1842,0.125391,31.276,-430.244714,-430.235725,-430.234781,-430.279118,9
128052,CNC(=N)c1cnno1,1.7578,71.72,-0.2404,-0.0673,0.173,0.112166,30.174,-450.106925,-450.098088,-450.097144,-450.142377,9
128053,CNC(=N)c1c[nH]nn1,3.3211,74.19,-0.2158,-0.0175,0.1983,0.126161,30.374,-430.254655,-430.245949,-430.245005,-430.289769,9
128054,CNC(=N)c1conn1,0.5643,70.67,-0.23,-0.0565,0.1735,0.112342,30.032,-450.107253,-450.098501,-450.097557,-450.142607,9
128055,CNC(=[NH2+])C1=NC=N[N-]1,8.796,79.94,-0.2159,-0.0393,0.1765,0.126431,30.603,-430.274354,-430.265574,-430.26463,-430.308489,9
128056,CNC(=N)c1ncno1,1.4242,70.5,-0.2393,-0.0612,0.1781,0.113639,29.237,-450.13022,-450.121738,-450.120794,-450.164298,9
128057,CNC(=N)c1nc[nH]n1,5.3456,73.51,-0.2137,-0.018,0.1958,0.127119,29.996,-430.280873,-430.272362,-430.271418,-430.314793,9
128058,CNC(=N)c1cn[nH]n1,2.8408,73.66,-0.2202,-0.0269,0.1933,0.126801,30.193,-430.25888,-430.250196,-430.249252,-430.293572,9
128059,CNC(=N)c1n[nH]nn1,2.2845,69.84,-0.225,-0.0448,0.1802,0.114683,29.132,-446.297921,-446.289425,-446.288481,-446.332306,9
128060,CNC(=N)c1ccon1,1.8921,73.72,-0.2235,-0.0368,0.1867,0.124961,30.494,-434.06666,-434.057904,-434.05696,-434.101987,9
128061,CNC(=N)c1ncon1,2.1754,69.48,-0.2292,-0.0503,0.1788,0.113756,29.18,-450.130554,-450.122095,-450.121151,-450.164637,9
128062,CNC(=N)c1cnon1,1.1032,70.06,-0.2371,-0.0657,0.1715,0.112723,29.669,-450.089311,-450.080594,-450.07965,-450.124952,9
128063,CNC(=N)c1nnon1,2.4048,66.78,-0.2439,-0.0884,0.1555,0.1005,28.986,-466.132245,-466.123754,-466.12281,-466.166403,9
128064,CNC(=N)n1nnnn1,3.6686,66.26,-0.2606,-0.0772,0.1834,0.101013,28.398,-462.314196,-462.305773,-462.304828,-462.3485,9
128065,CNC(=O)c1ccn[nH]1,3.2046,74.4,-0.2507,-0.029,0.2217,0.126524,29.904,-434.117029,-434.108545,-434.107601,-434.151158,9
128066,CNC(=O)c1ccno1,0.9524,71.32,-0.2628,-0.0515,0.2113,0.113267,28.971,-453.971905,-453.9636,-453.962656,-454.005816,9
128067,CNC(=O)c1cnno1,3.1365,67.65,-0.2742,-0.0721,0.2021,0.100565,28.648,-470.01153,-470.003198,-470.002254,-470.045547,9
128068,CNC(=O)c1c[nH]nc1,1.3923,73.63,-0.2453,-0.005,0.2403,0.126419,30.085,-434.120923,-434.1123,-434.111356,-434.155824,9
128069,CNC(=O)c1cnoc1,4.4651,69.34,-0.2607,-0.0368,0.2239,0.112997,29.197,-453.967199,-453.958711,-453.957767,-454.001923,9
128070,CNC(=O)c1conn1,1.47,66.68,-0.2633,-0.0558,0.2075,0.100781,28.49,-470.014192,-470.005951,-470.005007,-470.047963,9
128071,CNC(=O)c1ncno1,4.2451,66.31,-0.2703,-0.0663,0.204,0.1018,27.727,-470.031503,-470.023381,-470.022437,-470.065336,9
128072,CNC(=O)c1cc[nH]n1,4.2413,73.91,-0.2387,-0.0124,0.2263,0.126626,29.908,-434.125002,-434.116588,-434.115644,-434.158856,9
128073,CNC(=O)c1cn[nH]n1,3.6104,69.59,-0.2521,-0.0318,0.2203,0.115121,28.669,-450.164703,-450.156448,-450.155504,-450.198528,9
128074,CNC(=O)c1ccon1,1.0862,69.53,-0.2554,-0.0418,0.2136,0.113342,28.933,-453.972202,-453.963916,-453.962972,-454.006148,9
128075,CNC(=O)c1ncon1,2.764,65.11,-0.261,-0.0556,0.2054,0.101608,27.865,-470.029023,-470.020823,-470.019879,-470.063289,9
128076,CNC(=O)c1cnon1,2.6314,65.72,-0.2703,-0.069,0.2013,0.101152,28.097,-469.994864,-469.986675,-469.985731,-470.028793,9
128077,CNC(=O)c1nnon1,4.0844,62.25,-0.2764,-0.0905,0.1859,0.088356,27.732,-486.031442,-486.023221,-486.022277,-486.065632,9
128078,CNC(=O)n1cccn1,1.7038,74.39,-0.2516,-0.0182,0.2334,0.126388,29.234,-434.129628,-434.121408,-434.120464,-434.163226,9
128079,CNC(=O)n1ccnn1,1.4993,69.78,-0.2669,-0.0396,0.2273,0.11415,28.4,-450.162339,-450.154196,-450.153252,-450.196001,9
128080,CNC(=O)n1cncn1,3.0722,69.26,-0.2721,-0.0329,0.2392,0.115013,28.028,-450.188624,-450.180558,-450.179613,-450.222158,9
128081,CNC(=O)n1cnnc1,5.9851,68.26,-0.2645,-0.0319,0.2326,0.113969,28.778,-450.169261,-450.160903,-450.159959,-450.203494,9
128082,CNC(=O)n1cnnn1,4.2775,65.24,-0.2878,-0.0544,0.2334,0.102052,27.526,-466.201051,-466.192996,-466.192052,-466.23472,9
128083,CNC(=O)n1nccn1,3.7233,70.8,-0.2644,-0.039,0.2254,0.114457,28.242,-450.162511,-450.154379,-450.153435,-450.196245,9
128084,CNC(=O)n1ncnn1,2.5389,66.08,-0.2801,-0.0607,0.2193,0.102246,27.398,-466.198496,-466.190432,-466.189488,-466.232337,9
128085,CNC(=O)n1nnnn1,5.3803,62.14,-0.2974,-0.0799,0.2175,0.089257,26.895,-482.216873,-482.208833,-482.207889,-482.250794,9
128086,CNC(C)C1=NC=NO1,2.3408,73.71,-0.2339,-0.0211,0.2127,0.147896,31.772,-435.257772,-435.24878,-435.247835,-435.292585,9
128087,CNC(C)C1=NNC=N1,2.5375,77.28,-0.2082,0.0108,0.219,0.161038,32.731,-415.403425,-415.394375,-415.393431,-415.438153,9
128088,CNC(C)C1=NOC=N1,1.359,73.51,-0.2214,-0.0224,0.199,0.147877,31.783,-435.255779,-435.246888,-435.245944,-435.290233,9
128089,CNC(C)C1=NON=N1,3.5346,70.64,-0.2388,-0.0658,0.173,0.134802,31.466,-451.259581,-451.250642,-451.249698,-451.294381,9
128090,Cc1c(n[nH]c1NC)C,3.4115,84.26,-0.1851,0.053,0.2381,0.17076,36.238,-399.356414,-399.346128,-399.345184,-399.392306,9
128091,Cc1c(noc1NC)C,3.7396,81.19,-0.196,0.0263,0.2223,0.158008,35.066,-419.216406,-419.206397,-419.205453,-419.251696,9
128092,Cc1c(n[nH]c1NC)N,3.3062,80.6,-0.1815,0.0593,0.2408,0.160165,36.017,-415.405213,-415.39516,-415.394216,-415.440073,9
128093,Cc1c(noc1NC)N,3.7348,77.64,-0.1933,0.0364,0.2297,0.147577,34.632,-435.266006,-435.256341,-435.255397,-435.300565,9
128094,Cc1c([nH]nc1O)NC,3.3414,76.34,-0.1875,0.0538,0.2413,0.147635,34.916,-435.286605,-435.276683,-435.275739,-435.322085,9
128095,Cc1c(noc1NC)O,3.0031,73.58,-0.1994,0.0298,0.2292,0.135229,33.317,-455.145874,-455.136445,-455.1355,-455.180618,9
128096,Cc1cnn(c1NC)C,3.1345,83.67,-0.1951,0.0368,0.2319,0.171415,35.035,-399.345118,-399.335187,-399.334243,-399.380392,9
128097,Cc1c(cnn1C)NC,2.5389,84.69,-0.1824,0.0323,0.2146,0.171343,35.059,-399.345439,-399.33556,-399.334616,-399.38051,9
128098,Cc1c(nnn1C)NC,4.3071,80.93,-0.1924,0.0125,0.2049,0.159442,34.164,-415.389617,-415.379872,-415.378927,-415.424504,9
128099,Cc1c(n(nn1)C)NC,4.905,79.47,-0.2164,0.014,0.2303,0.159379,34.038,-415.386718,-415.376895,-415.37595,-415.42214,9
128100,Cc1c(c(n[nH]1)C)NC,1.6349,82.86,-0.1993,0.0337,0.2329,0.17114,35.711,-399.353237,-399.343151,-399.342207,-399.388788,9
128101,Cc1c(c(n[nH]1)N)NC,1.5688,79.37,-0.1961,0.038,0.234,0.160395,35.481,-415.401979,-415.3921,-415.391156,-415.436976,9
128102,Cc1c(c(n[nH]1)O)NC,1.333,75.23,-0.2109,0.0322,0.243,0.148252,34.224,-435.282516,-435.273018,-435.272074,-435.317108,9
128103,Cc1c(c(on1)C)NC,3.2465,79.1,-0.2186,0.0038,0.2224,0.15805,34.617,-419.207614,-419.197755,-419.196811,-419.24303,9
128104,Cc1c(c(no1)N)NC,3.4736,75.71,-0.2231,0.0118,0.2349,0.147525,34.235,-435.257317,-435.247805,-435.246861,-435.29179,9
128105,Cc1c(c(no1)O)NC,1.9682,71.74,-0.2322,0.0047,0.2369,0.135451,32.765,-455.136458,-455.127321,-455.126377,-455.170863,9
128106,CNc1c(cn[nH]1)C#C,3.9587,82.32,-0.1937,0.0245,0.2182,0.124992,32.361,-396.915016,-396.906187,-396.905243,-396.948658,9
128107,CNc1c(cn[nH]1)C#N,5.7398,76.04,-0.2187,0.0052,0.2239,0.1149,30.089,-413.023147,-413.014709,-413.013765,-413.056623,9
128108,CNc1c(cno1)C#C,3.6349,79.53,-0.2038,0.0062,0.21,0.111765,31.404,-416.772556,-416.763817,-416.762873,-416.80632,9
128109,CNc1c(cno1)C#N,3.775,73.35,-0.2313,-0.012,0.2192,0.101674,29.116,-432.879074,-432.870702,-432.869758,-432.912831,9
128110,CNc1c(cn[nH]1)C=O,6.592,76.91,-0.217,-0.0239,0.1931,0.125401,30.886,-434.094207,-434.085537,-434.084593,-434.127835,9
128111,CNc1c(cno1)C=O,5.2141,74.15,-0.2298,-0.0344,0.1955,0.112077,29.977,-453.952235,-453.943582,-453.942637,-453.986238,9
128112,CNc1c(nno1)C=O,6.9849,75.63,-0.253,-0.0703,0.1828,0.096021,28.811,-469.963785,-469.956392,-469.955448,-469.995542,9
128113,CNc1c(nno1)CN,4.5725,74.05,-0.2143,-0.0143,0.2,0.135602,33.199,-451.294253,-451.284706,-451.283762,-451.329744,9
128114,CNc1c(onn1)CN,2.7737,71.23,-0.2498,-0.0342,0.2156,0.136249,32.195,-451.284931,-451.27583,-451.274886,-451.319984,9
128115,CNc1c(cn[nH]1)CO,2.4932,75.94,-0.1915,0.0393,0.2307,0.149387,33.044,-435.272164,-435.263003,-435.262059,-435.306596,9
128116,CNc1c(cno1)CO,2.8389,73.19,-0.2034,0.0138,0.2172,0.136451,31.903,-455.131248,-455.122344,-455.121399,-455.165276,9
128117,CNc1c(nn[nH]1)CO,4.7871,72.44,-0.2052,0.0185,0.2237,0.137299,32.051,-451.311357,-451.302471,-451.301527,-451.345267,9
128118,CNc1c(nno1)CO,4.0084,70.72,-0.216,-0.0133,0.2027,0.123247,32.114,-471.177557,-471.168378,-471.167434,-471.211936,9
128119,CNc1cn[nH]c1CO,2.333,76.07,-0.1928,0.0175,0.2104,0.149338,32.971,-435.266239,-435.25709,-435.256146,-435.300859,9
128120,CNc1c([nH]nn1)CO,5.3261,72.98,-0.1958,0.0092,0.205,0.13689,32.162,-451.307121,-451.297964,-451.29702,-451.341968,9
128121,CNc1cnoc1CO,2.9793,72.69,-0.2021,-0.0099,0.1922,0.136363,31.825,-455.119714,-455.110844,-455.109899,-455.153824,9
128122,CNc1c(onn1)CO,3.5209,69.48,-0.2105,-0.0339,0.1766,0.123931,31.239,-471.165644,-471.156797,-471.155852,-471.199825,9
128123,Cc1c(c([nH]n1)NC)N,2.3081,80.51,-0.1846,0.0517,0.2363,0.160381,35.534,-415.401036,-415.391092,-415.390148,-415.436004,9
128124,Cc1c(c(on1)NC)N,4.533,77.48,-0.1982,0.0258,0.224,0.147038,34.836,-435.25746,-435.247604,-435.24666,-435.292406,9
128125,CNc1c(c(n[nH]1)N)N,2.5346,76.91,-0.1806,0.059,0.2397,0.149703,35.342,-431.44953,-431.439789,-431.438845,-431.483985,9
128126,CNc1c(c(no1)N)N,2.7329,73.2,-0.2076,0.0138,0.2214,0.137093,33.598,-451.3054,-451.29614,-451.295196,-451.340214,9
128127,CNc1c(c(n[nH]1)O)N,2.013,72.63,-0.1869,0.0544,0.2414,0.137474,34.079,-451.330783,-451.321342,-451.320397,-451.364975,9
128128,CNc1c(c(no1)O)N,2.3786,69.97,-0.1983,0.032,0.2303,0.124846,32.651,-471.189409,-471.180369,-471.179424,-471.223239,9
128129,CNc1c(cnn1C)N,2.907,80.22,-0.1826,0.0317,0.2144,0.160544,34.69,-415.38901,-415.379269,-415.378325,-415.424066,9
128130,CNc1cnn(c1N)C,2.3858,80.1,-0.1961,0.0411,0.2373,0.160843,34.343,-415.391996,-415.382397,-415.381452,-415.426856,9
128131,CNc1c(n(nn1)C)N,4.1175,76.39,-0.2078,0.0184,0.2262,0.148761,33.498,-431.434512,-431.425033,-431.424089,-431.469323,9
128132,CNc1c(nnn1C)N,4.9136,76.22,-0.1988,0.0095,0.2083,0.148447,33.937,-431.430947,-431.421438,-431.420494,-431.465377,9
128133,Cc1c(c([nH]n1)N)NC,2.2775,79.3,-0.1944,0.0453,0.2397,0.160484,35.348,-415.399916,-415.390155,-415.389211,-415.43461,9
128134,CNc1c([nH]nc1N)N,1.6061,75.89,-0.1888,0.052,0.2407,0.149831,35.106,-431.448964,-431.439408,-431.438464,-431.483043,9
128135,CNc1c([nH]nc1O)N,1.7908,71.79,-0.1986,0.0455,0.2441,0.137617,33.855,-451.329953,-451.320745,-451.319801,-451.363765,9
128136,Cc1c(c(on1)N)NC,3.5274,75.94,-0.2039,0.0218,0.2257,0.147463,34.316,-435.258488,-435.249009,-435.248065,-435.292907,9
128137,CNc1c(noc1N)N,3.9679,72.42,-0.2025,0.0338,0.2362,0.137009,33.971,-451.30804,-451.298901,-451.297957,-451.34171,9
128138,CNc1c(onc1O)N,2.4557,68.55,-0.2089,0.027,0.2359,0.124867,32.488,-471.18784,-471.179028,-471.178084,-471.221409,9
128139,CNc1c(nn[nH]1)C#C,6.2443,79.0,-0.2061,0.0071,0.2133,0.112665,31.36,-412.948711,-412.940068,-412.939124,-412.982259,9
128140,CNc1c(nn[nH]1)C#N,7.873,72.78,-0.2333,-0.0137,0.2196,0.102333,29.296,-429.054505,-429.046175,-429.04523,-429.087971,9
128141,CNC1=C(N=NO1)C#C,3.8507,79.94,-0.2254,-0.0685,0.1568,0.097849,33.224,-432.839923,-432.830146,-432.829202,-432.875337,9
128142,CNC1=C(N=NO1)C#N,1.7255,73.83,-0.2603,-0.0928,0.1675,0.087747,30.925,-448.94249,-448.933136,-448.932192,-448.977739,9
128143,CNc1cn[nH]c1NC,2.7879,79.98,-0.1863,0.0462,0.2325,0.16124,33.918,-415.38406,-415.374592,-415.373648,-415.418975,9
128144,CNc1cnoc1NC,3.7045,77.34,-0.1981,0.0188,0.2169,0.14799,33.001,-435.242126,-435.232767,-435.231823,-435.277081,9
128145,CNc1c(nn[nH]1)NC,4.6085,76.53,-0.1992,0.0204,0.2195,0.14914,32.942,-431.425639,-431.416347,-431.415403,-431.460456,9
128146,CNC1=C(NC)N=NO1,4.8218,79.05,-0.2219,-0.0551,0.1668,0.134009,34.92,-451.316043,-451.30564,-451.304696,-451.3525,9
128147,CNc1cn[nH]c1C#C,2.1362,84.34,-0.1903,-0.0108,0.1795,0.124998,32.226,-396.909957,-396.901188,-396.900244,-396.94354,9
128148,CNc1cn[nH]c1C#N,2.9034,77.99,-0.2126,-0.0323,0.1803,0.114882,30.023,-413.014523,-413.006145,-413.005201,-413.047881,9
128149,CNc1cn[nH]c1C=O,3.8696,79.13,-0.2103,-0.052,0.1583,0.125637,30.593,-434.091721,-434.08318,-434.082235,-434.125225,9
128150,CNc1cn[nH]c1OC,2.5856,75.6,-0.1878,0.035,0.2228,0.148764,32.865,-435.255776,-435.246579,-435.245635,-435.290305,9
128151,CNc1c([nH]nn1)C#C,3.4247,80.96,-0.2012,-0.0261,0.175,0.112953,31.199,-412.951768,-412.943142,-412.942198,-412.985308,9
128152,CNc1c([nH]nn1)C#N,1.1706,74.73,-0.225,-0.0483,0.1767,0.10273,29.053,-429.054905,-429.04663,-429.045686,-429.088324,9
128153,CNc1c([nH]nn1)C=O,3.0902,75.53,-0.2233,-0.0641,0.1592,0.113542,29.637,-450.132996,-450.124526,-450.123582,-450.166601,9
128154,CNc1c([nH]nn1)OC,3.9698,72.2,-0.1993,0.0115,0.2108,0.136679,31.865,-451.296183,-451.287126,-451.286182,-451.330702,9
128155,Cc1c(c([nH]n1)NC)O,2.718,76.91,-0.1863,0.0472,0.2336,0.147462,34.938,-435.275968,-435.266074,-435.26513,-435.311094,9
128156,CNc1c(c(n[nH]1)N)O,2.3608,73.19,-0.1836,0.0554,0.239,0.136814,34.679,-451.325011,-451.315305,-451.314361,-451.359676,9
128157,CNc1c(c(n[nH]1)O)O,1.1061,68.82,-0.1901,0.0379,0.228,0.124304,33.648,-471.204049,-471.19445,-471.193506,-471.239136,9
128158,CNc1c(cnn1C)O,1.7157,76.05,-0.1954,0.0309,0.2263,0.148027,33.821,-435.267264,-435.257657,-435.256712,-435.302091,9
128159,CNc1cnn(c1O)C,2.0142,76.02,-0.207,0.0402,0.2472,0.148513,33.091,-435.27167,-435.262282,-435.261338,-435.306922,9
128160,CNc1c(n(nn1)C)O,3.1757,72.39,-0.223,0.0155,0.2385,0.136492,32.232,-451.312392,-451.303225,-451.302281,-451.346883,9
128161,CNc1c(nnn1C)O,3.4956,72.1,-0.2094,0.0072,0.2166,0.136457,32.498,-451.313152,-451.303939,-451.302995,-451.347543,9
128162,Cc1c(c([nH]n1)O)NC,2.1189,74.81,-0.2074,0.0459,0.2534,0.148354,33.912,-435.279534,-435.270192,-435.269247,-435.313751,9
128163,CNc1c(n[nH]c1O)N,2.2435,71.3,-0.1974,0.0568,0.2542,0.137682,33.727,-451.328565,-451.319419,-451.318475,-451.362223,9
128164,CNc1c([nH]nc1O)O,0.9971,67.35,-0.2092,0.0513,0.2606,0.12544,32.439,-471.209698,-471.200859,-471.199915,-471.243181,9
128165,CNc1c(cn[nH]1)OC,2.1763,76.22,-0.1905,0.032,0.2225,0.148708,32.828,-435.256614,-435.24727,-435.246326,-435.292003,9
128166,CNc1c(cno1)OC,3.5724,73.68,-0.199,0.0131,0.2122,0.135205,32.137,-455.113482,-455.104226,-455.103282,-455.148443,9
128167,CNc1c(nn[nH]1)OC,4.18,73.62,-0.1897,0.0151,0.2047,0.136536,32.056,-451.299978,-451.290731,-451.289787,-451.335388,9
128168,CNc1c(nno1)OC,4.6477,71.47,-0.2053,-0.0147,0.1906,0.122297,32.146,-471.162609,-471.153175,-471.152231,-471.19791,9
128169,CNc1cnoc1OC,3.0467,73.1,-0.197,0.0098,0.2069,0.135513,31.811,-455.111838,-455.102634,-455.10169,-455.147325,9
128170,CNC1=C(OC)ON=N1,2.9896,74.73,-0.2305,-0.0602,0.1704,0.121209,33.876,-471.188694,-471.178464,-471.177519,-471.225136,9
128171,CNc1cnoc1C#C,4.3291,81.33,-0.2056,-0.0356,0.17,0.111892,30.979,-416.75841,-416.749867,-416.748922,-416.791968,9
128172,CNc1cnoc1C#N,5.6201,74.79,-0.2304,-0.0579,0.1725,0.101642,28.909,-432.860435,-432.85224,-432.851296,-432.893797,9
128173,CNc1cnoc1C=O,6.7064,75.78,-0.2281,-0.0688,0.1594,0.112106,29.751,-453.934258,-453.925786,-453.924842,-453.967883,9
128174,CNc1c(onn1)C#C,4.434,78.31,-0.2151,-0.0558,0.1593,0.099638,30.246,-432.804045,-432.795566,-432.794622,-432.837631,9
128175,CNc1c(onn1)C#N,4.2177,71.85,-0.2408,-0.079,0.1618,0.089272,28.243,-448.904404,-448.896229,-448.895285,-448.937909,9
128176,CNc1c(onn1)C=O,5.6951,72.54,-0.2387,-0.0852,0.1535,0.099828,29.022,-469.979202,-469.970755,-469.969811,-470.012982,9
128177,CNc1cnn2c1CC2,3.1202,81.62,-0.1829,0.037,0.2199,0.15022,30.12,-398.097913,-398.089719,-398.088775,-398.131407,9
128178,CNc1c2n(nn1)CC2,4.7991,78.05,-0.1943,0.0159,0.2101,0.138169,29.313,-414.139164,-414.13113,-414.130186,-414.172177,9
128179,CNC1=CC(=N)C=NN1,5.4497,84.39,-0.189,-0.0212,0.1678,0.138288,31.586,-414.188653,-414.180123,-414.179179,-414.222142,9
128180,CNC1=CC(=N)C=NO1,3.3011,81.57,-0.2055,-0.0427,0.1628,0.124816,30.68,-434.041235,-434.032809,-434.031864,-434.074677,9
128181,CNC1=CC(=N)N=NN1,7.1226,80.8,-0.2006,-0.0452,0.1555,0.125505,31.055,-430.215956,-430.207388,-430.206444,-430.249793,9
128182,CNC1=CC(=N)N=NO1,3.5579,72.81,-0.2409,-0.015,0.2259,0.106228,36.483,-450.18183,-450.169713,-450.168769,-450.224252,9
128183,CNC1=CC(=N)NN=C1,3.8081,84.56,-0.1895,-0.0364,0.1532,0.138262,31.555,-414.195696,-414.187262,-414.186318,-414.228894,9
128184,CNC1=CC(=N)NN=N1,1.9897,81.51,-0.203,-0.0567,0.1463,0.12577,30.751,-430.227469,-430.219024,-430.21808,-430.261036,9
128185,CNC1=CC(=N)ON=C1,5.8347,81.13,-0.2076,-0.0567,0.1509,0.124618,30.871,-434.044559,-434.036128,-434.035183,-434.078009,9
128186,CNC1=CC(=N)ON=N1,4.5879,78.38,-0.2192,-0.0812,0.138,0.111877,30.401,-450.081555,-450.073055,-450.07211,-450.115348,9
128187,CNc1cc(n[nH]1)C#C,4.2472,82.68,-0.2045,0.0036,0.2081,0.124873,32.228,-396.909774,-396.901059,-396.900115,-396.94322,9
128188,CNc1cc(n[nH]1)C#N,7.9419,76.38,-0.2241,-0.0196,0.2045,0.114745,29.996,-413.016002,-413.007695,-413.006751,-413.049225,9
128189,CNc1cc(no1)C#C,4.1819,80.04,-0.213,-0.0183,0.1947,0.111761,31.24,-416.765432,-416.756809,-416.755865,-416.79892,9
128190,CNc1cc(no1)C#N,7.245,73.93,-0.2318,-0.0427,0.1891,0.101365,29.251,-432.868649,-432.860343,-432.859399,-432.902008,9
128191,CNc1cc(=O)cn[nH]1,7.35,77.77,-0.2118,-0.0262,0.1856,0.126064,30.682,-434.08886,-434.080523,-434.079579,-434.12201,9
128192,CNc1cc(=O)cno1,5.4092,75.05,-0.2264,-0.0486,0.1777,0.112308,29.973,-453.94009,-453.931701,-453.930757,-453.973613,9
128193,CNc1cc(=O)nn[nH]1,9.2167,74.26,-0.221,-0.0493,0.1717,0.112978,30.337,-450.11416,-450.105716,-450.104772,-450.147706,9
128194,CNC1=CC(=O)N=NO1,4.4737,66.3,-0.2485,-0.0458,0.2027,0.094427,35.32,-470.082415,-470.070349,-470.069405,-470.126516,9
128195,CNc1cc(=O)[nH]nc1,5.4642,78.32,-0.215,-0.0426,0.1724,0.126299,30.356,-434.105401,-434.097115,-434.096171,-434.138716,9
128196,CNC1=CC(=O)NN=N1,3.8477,75.09,-0.2261,-0.0626,0.1636,0.113802,29.571,-450.136487,-450.128197,-450.127253,-450.170151,9
128197,CNc1cc(=O)onc1,7.9386,74.81,-0.2318,-0.0642,0.1676,0.112452,29.932,-453.949404,-453.941042,-453.940098,-453.983185,9
128198,CNC1=CC(=O)ON=N1,6.7074,71.9,-0.2424,-0.0875,0.1549,0.099794,29.37,-469.985435,-469.977049,-469.976105,-470.01952,9
128199,Cc1cc(n(n1)C)NC,3.1707,84.77,-0.1931,0.0463,0.2394,0.171134,35.337,-399.352736,-399.342805,-399.34186,-399.387788,9
128200,CNc1cc(n[nH]1)C=O,6.9294,76.32,-0.2158,-0.0396,0.1762,0.125321,30.667,-434.086384,-434.077824,-434.07688,-434.119977,9
128201,CNc1cc(no1)C=O,4.7914,72.94,-0.2216,-0.0582,0.1635,0.112158,29.925,-453.945477,-453.936936,-453.935991,-453.979227,9
128202,CNc1cc(n[nH]1)CO,4.325,76.3,-0.2018,0.0323,0.2341,0.148841,33.536,-435.272391,-435.263043,-435.262098,-435.307419,9
128203,CNc1cc(no1)CO,3.5838,73.92,-0.2081,0.0125,0.2207,0.135789,32.541,-455.130668,-455.121452,-455.120507,-455.165541,9
128204,CNc1cc(nn1C)N,3.1285,81.22,-0.1809,0.0508,0.2317,0.160612,34.99,-415.400907,-415.391281,-415.390337,-415.435363,9
128205,CNc1cc(n[nH]1)NC,2.8953,80.68,-0.1764,0.0501,0.2265,0.160739,34.752,-415.393649,-415.383988,-415.383044,-415.42844,9
128206,CNc1cc(on1)NC,3.3879,78.47,-0.1945,0.0349,0.2294,0.147925,33.54,-435.253942,-435.244492,-435.243548,-435.288693,9
128207,CNc1cc(nn1C)O,3.2359,76.68,-0.1923,0.0454,0.2378,0.148357,33.726,-435.281621,-435.272326,-435.271381,-435.315803,9
128208,CNc1cc(n[nH]1)OC,2.9111,76.87,-0.194,0.0464,0.2404,0.14841,33.477,-435.270895,-435.261549,-435.260604,-435.305151,9
128209,CNc1cc(no1)OC,2.6876,74.34,-0.2045,0.0318,0.2363,0.135606,32.241,-455.129885,-455.120771,-455.119827,-455.164094,9
128210,CNc1ccnn1C=O,5.757,74.9,-0.2346,-0.0414,0.1932,0.125644,29.649,-434.087993,-434.079729,-434.078785,-434.121276,9
128211,CNC1=CC=NNC1=N,1.6642,83.77,-0.1879,-0.02,0.1679,0.138805,31.052,-414.20965,-414.201365,-414.200421,-414.242699,9
128212,CNc1ccn[nH]c1=O,3.223,78.27,-0.2043,-0.0294,0.1749,0.126917,29.767,-434.11591,-434.107809,-434.106864,-434.148943,9
128213,CNC1=CC=NOC1=N,4.3977,81.09,-0.2028,-0.0456,0.1572,0.12491,30.683,-434.04697,-434.038483,-434.037539,-434.081055,9
128214,CNc1ccnoc1=O,5.9856,75.69,-0.2187,-0.0574,0.1614,0.112724,29.704,-453.949428,-453.941095,-453.940151,-453.983353,9
128215,Cc1c(cn(n1)C)NC,2.1764,85.39,-0.1816,0.0361,0.2177,0.171017,35.361,-399.348092,-399.338123,-399.337179,-399.383353,9
128216,CNc1cn(nc1N)C,1.5661,81.95,-0.1734,0.0407,0.2141,0.160657,34.733,-415.396206,-415.386567,-415.385623,-415.430931,9
128217,CNc1cn(nc1O)C,1.7779,77.86,-0.1758,0.0361,0.2118,0.148085,33.9,-435.275142,-435.265717,-435.264773,-435.309583,9
128218,CNc1cnn(c1)C=O,5.7333,78.71,-0.2085,-0.0406,0.1679,0.125238,30.158,-434.087554,-434.079152,-434.078208,-434.121022,9
128219,CNc1cn(nn1)C=O,5.9631,73.83,-0.2199,-0.0621,0.1579,0.112723,29.496,-450.126406,-450.118058,-450.117114,-450.159798,9
128220,Cc1ncc(nn1)NC,3.5635,82.19,-0.2204,-0.0554,0.165,0.136155,31.507,-414.208869,-414.199995,-414.199051,-414.243027,9
128221,CNc1cnc(nn1)N,2.276,79.31,-0.1995,-0.0531,0.1464,0.125973,30.987,-430.265797,-430.257466,-430.256522,-430.298819,9
128222,CNc1cnc(nn1)O,4.5675,73.89,-0.2162,-0.064,0.1521,0.113744,29.406,-450.142497,-450.134494,-450.13355,-450.175349,9
128223,CNc1cnnn1C=O,7.0251,71.87,-0.2355,-0.0596,0.1759,0.112815,29.438,-450.122499,-450.114162,-450.113218,-450.155863,9
128224,CNC1=CN=NNC1=N,2.8667,80.41,-0.2054,-0.0387,0.1666,0.126262,30.36,-430.23377,-430.225543,-430.224599,-430.266838,9
128225,CNc1cnn[nH]c1=O,3.4462,74.98,-0.2211,-0.0482,0.1728,0.114299,29.127,-450.138418,-450.130367,-450.129423,-450.171453,9
128226,CNC1=CN=NOC1=N,4.7635,77.98,-0.2338,-0.0651,0.1686,0.111913,30.593,-450.095186,-450.086631,-450.085687,-450.128689,9
128227,CNc1cnnoc1=O,6.4577,73.29,-0.2505,-0.076,0.1746,0.099517,29.811,-469.994788,-469.986275,-469.985331,-470.028358,9
128228,CNc1c[nH]nc1C#C,3.0606,82.18,-0.1921,-0.0012,0.1909,0.12495,32.211,-396.908049,-396.899373,-396.898429,-396.941425,9
128229,CNc1c[nH]nc1C#N,6.3389,76.04,-0.212,-0.0235,0.1885,0.114884,29.934,-413.01401,-413.005748,-413.004804,-413.047173,9
128230,CNc1c[nH]nc1C=O,6.0366,76.59,-0.2094,-0.0415,0.1679,0.125413,30.662,-434.082606,-434.074103,-434.073159,-434.116036,9
128231,CNc1c[nH]nc1CO,2.6285,75.71,-0.1868,0.0253,0.2122,0.149463,33.103,-435.271428,-435.262447,-435.261503,-435.305194,9
128232,CNc1c[nH]nc1NC,1.3142,79.27,-0.1871,0.0389,0.2259,0.160892,34.325,-415.385554,-415.375962,-415.375018,-415.420838,9
128233,CNc1c[nH]nc1OC,1.5305,76.35,-0.1771,0.0411,0.2182,0.148221,33.6,-435.26492,-435.255396,-435.254452,-435.299644,9
128234,CNC1=CNN=CC1=N,3.2374,85.44,-0.1767,-0.0175,0.1591,0.138548,31.379,-414.195482,-414.187092,-414.186148,-414.228698,9
128235,CNc1c[nH]ncc1=O,5.0792,79.56,-0.1932,-0.0294,0.1638,0.126423,30.216,-434.093878,-434.085668,-434.084724,-434.12706,9
128236,CNC1=CNN=NC1=N,5.3841,81.55,-0.194,-0.0376,0.1565,0.12633,30.407,-430.211911,-430.203718,-430.202773,-430.245012,9
128237,CNc1c[nH]nnc1=O,7.2391,76.0,-0.2095,-0.046,0.1635,0.113888,29.491,-450.109102,-450.101008,-450.100064,-450.142255,9
128238,CNc1conc1C#C,4.2142,77.39,-0.2126,-0.0321,0.1804,0.111911,30.979,-416.755702,-416.747253,-416.746308,-416.788988,9
128239,CNc1conc1C#N,5.5026,71.63,-0.2316,-0.0569,0.1746,0.101543,28.976,-432.857858,-432.84974,-432.848796,-432.890985,9
128240,CNc1conc1C=O,2.9561,72.11,-0.2155,-0.0698,0.1456,0.112447,29.605,-453.939408,-453.931127,-453.930183,-453.972613,9
128241,CNc1conc1CO,2.8832,71.53,-0.2062,-0.0049,0.2013,0.136503,31.867,-455.122249,-455.113513,-455.112569,-455.155909,9
128242,CNc1conc1NC,3.8118,75.38,-0.2141,0.0108,0.2248,0.147974,33.103,-435.23848,-435.229114,-435.228169,-435.274144,9
128243,CNc1conc1OC,2.9574,72.36,-0.2017,0.0133,0.215,0.135829,31.947,-455.117428,-455.108474,-455.10753,-455.151486,9
128244,CNC1=CON=CC1=N,2.1133,80.45,-0.2008,-0.0483,0.1525,0.12519,30.385,-434.037598,-434.029397,-434.028453,-434.070573,9
128245,CNc1concc1=O,3.4862,74.9,-0.2153,-0.0621,0.1532,0.112795,29.481,-453.932936,-453.924833,-453.923889,-453.965936,9
128246,CNC1=CON=NC1=N,3.7925,77.78,-0.2102,-0.0681,0.1421,0.112099,30.257,-450.072946,-450.064623,-450.063679,-450.10623,9
128247,CNc1connc1=O,5.4146,72.37,-0.2245,-0.082,0.1425,0.099367,29.624,-469.966407,-469.958128,-469.957184,-469.999708,9
128248,CNC1=[NH+]C(=N)C=N[N-]1,3.8166,79.56,-0.2176,-0.0411,0.1765,0.126235,30.633,-430.255385,-430.247024,-430.24608,-430.288496,9
128249,CNC1=NC(=N)C=NO1,3.3055,75.7,-0.2333,-0.0534,0.1798,0.113209,29.559,-450.108601,-450.100211,-450.099267,-450.142604,9
128250,CNC1=NC(=N)N=NN1,6.5294,74.44,-0.2349,-0.0578,0.1771,0.113934,29.953,-446.282816,-446.27444,-446.273496,-446.316369,9
128251,CNC1=NC(=N)N=NO1,2.4297,67.81,-0.2579,-0.0157,0.2422,0.095112,35.444,-466.264222,-466.252249,-466.251305,-466.307108,9
128252,CNC1=NC(=N)NN=N1,2.6262,77.04,-0.227,-0.0706,0.1564,0.11439,29.367,-446.289312,-446.281045,-446.280101,-446.323202,9
128253,CNC1=NC(=N)ON=C1,6.0712,75.08,-0.2317,-0.0672,0.1644,0.112586,30.084,-450.108939,-450.100356,-450.099412,-450.143673,9
128254,CNC1=NC(=N)ON=N1,4.6474,73.51,-0.2429,-0.0944,0.1485,0.10052,29.021,-466.143235,-466.134931,-466.133986,-466.177302,9
128255,CNc1[nH]nc(n1)C#C,4.5151,78.44,-0.2162,-0.0041,0.212,0.113341,31.08,-412.977021,-412.968431,-412.967486,-413.010384,9
128256,CNc1nc(no1)C#C,3.3947,74.71,-0.2354,-0.0279,0.2075,0.100382,29.982,-432.835122,-432.82663,-432.825686,-432.868668,9
128257,CNc1nc(no1)C#N,7.1024,68.68,-0.2574,-0.0539,0.2036,0.089922,28.01,-448.936067,-448.927879,-448.926934,-448.9696,9
128258,CNc1nc(=O)cno1,5.0643,69.25,-0.2474,-0.0616,0.1858,0.100836,28.691,-470.009421,-470.001119,-470.000175,-470.043709,9
128259,CNC1=NC(=O)N=NO1,3.8937,62.17,-0.269,-0.01,0.259,0.084359,33.4,-486.174325,-486.162674,-486.16173,-486.217856,9
128260,CNc1cn[nH]c(=O)n1,5.6602,73.07,-0.2433,-0.054,0.1893,0.11443,29.441,-450.170077,-450.161737,-450.160793,-450.204153,9
128261,CNc1nc(=O)[nH]nn1,3.8742,70.69,-0.2491,-0.0781,0.1711,0.102603,28.051,-466.200002,-466.192004,-466.191059,-466.233549,9
128262,CNc1cnoc(=O)n1,7.8269,69.13,-0.2617,-0.0759,0.1859,0.100779,28.869,-470.014302,-470.006055,-470.00511,-470.048162,9
128263,CNc1nc(=O)onn1,6.5146,67.21,-0.2688,-0.1022,0.1666,0.088665,27.851,-486.048449,-486.040413,-486.039468,-486.081989,9
128264,Cc1nc(n(n1)C)NC,2.9222,79.58,-0.2169,0.0302,0.2471,0.160353,33.719,-415.421192,-415.411582,-415.410637,-415.455925,9
128265,CNc1nc(no1)C=O,6.1813,67.6,-0.2471,-0.0702,0.1769,0.100525,28.846,-470.010558,-470.002071,-470.001127,-470.044451,9
128266,CNc1[nH]nc(n1)CO,5.5901,71.79,-0.2193,0.0307,0.25,0.137529,32.3,-451.344113,-451.334982,-451.334038,-451.378648,9
128267,CNc1nc(no1)CO,4.5331,68.78,-0.2376,0.0049,0.2425,0.124542,31.258,-471.204208,-471.195192,-471.194248,-471.238816,9
128268,CNc1nc(nn1C)N,3.1304,76.55,-0.187,0.0447,0.2317,0.149428,33.854,-431.475387,-431.465903,-431.464959,-431.509769,9
128269,CNc1[nH]nc(n1)NC,2.7693,76.83,-0.1855,0.0541,0.2396,0.149433,33.643,-431.469542,-431.460011,-431.459067,-431.504038,9
128270,CNc1nc(on1)NC,2.4091,73.7,-0.2083,0.0329,0.2412,0.136731,32.426,-451.332231,-451.322931,-451.321986,-451.366691,9
128271,CNc1nc(nn1C)O,4.3791,71.96,-0.201,0.0379,0.2389,0.137057,32.586,-451.353414,-451.344197,-451.343253,-451.38766,9
128272,CNc1[nH]nc(n1)OC,3.8286,72.44,-0.2045,0.047,0.2515,0.137135,32.191,-451.342785,-451.333608,-451.332664,-451.376931,9
128273,CNc1nc(no1)OC,2.2806,69.41,-0.2257,0.024,0.2497,0.12448,30.874,-471.203765,-471.194843,-471.193899,-471.237871,9
128274,Cc1cnc(nn1)NC,2.1832,82.12,-0.2187,-0.0529,0.1657,0.136177,31.565,-414.215665,-414.206587,-414.205642,-414.250576,9
128275,CNc1ncc(nn1)N,2.3435,79.42,-0.2003,-0.052,0.1483,0.125784,31.153,-430.267227,-430.258715,-430.257771,-430.300478,9
128276,CNc1ncc(nn1)O,1.4379,74.06,-0.2138,-0.0602,0.1536,0.113612,29.672,-450.1487,-450.140527,-450.139583,-450.181788,9
128277,CNc1ncnn1C=O,4.9954,71.45,-0.2382,-0.0471,0.1911,0.113836,29.124,-450.159596,-450.151227,-450.150283,-450.193086,9
128278,CNC1=NC=NNC1=N,1.4201,78.69,-0.2056,-0.0317,0.1739,0.127211,29.959,-430.270179,-430.261864,-430.26092,-430.305367,9
128279,CNc1c(=O)[nH]ncn1,1.9043,73.29,-0.2228,-0.0427,0.1802,0.115357,28.705,-450.174423,-450.166345,-450.1654,-450.208553,9
128280,CNC1=NC=NOC1=N,3.2763,74.55,-0.234,-0.0557,0.1783,0.113721,29.18,-450.119601,-450.111381,-450.110437,-450.153666,9
128281,CNc1c(=O)oncn1,4.6403,69.33,-0.2494,-0.0694,0.18,0.101581,28.19,-470.017732,-470.0097,-470.008756,-470.051444,9
128282,CNC1=NN(C)C(=N)O1,3.3604,74.73,-0.187,0.0392,0.2262,0.136173,32.517,-451.333645,-451.32431,-451.323366,-451.368536,9
128283,CNc1[nH]c(=O)n(n1)C,4.0292,72.62,-0.1951,0.0461,0.2412,0.137004,32.592,-451.36867,-451.359456,-451.358512,-451.402839,9
128284,CNc1nn(c(=O)o1)C,3.7123,69.58,-0.2064,0.0362,0.2426,0.124644,31.127,-471.24451,-471.235531,-471.234587,-471.27875,9
128285,Cc1cc(nn1C)NC,1.7949,85.4,-0.1818,0.0355,0.2174,0.171201,35.282,-399.354255,-399.344257,-399.343313,-399.389675,9
128286,Cc1nc(nn1C)NC,2.0275,80.55,-0.1932,0.0264,0.2196,0.159916,34.175,-415.425881,-415.41603,-415.415086,-415.461147,9
128287,CNc1cc(n(n1)C)N,2.7786,81.7,-0.1773,0.0474,0.2248,0.160473,35.012,-415.400472,-415.390726,-415.389781,-415.435201,9
128288,CNc1nc(n(n1)C)N,2.7256,77.09,-0.1844,0.0409,0.2253,0.149432,33.715,-431.475107,-431.465593,-431.464649,-431.509615,9
128289,CNc1cc(n(n1)C)O,2.2117,77.42,-0.1818,0.0525,0.2343,0.147746,34.189,-435.279405,-435.269677,-435.268733,-435.314814,9
128290,CNc1nc(n(n1)C)O,1.2508,72.89,-0.1913,0.0451,0.2364,0.137152,32.493,-451.355972,-451.346732,-451.345788,-451.390364,9
128291,Cc1cn(nc1NC)C,1.5168,85.37,-0.1823,0.0412,0.2235,0.171141,35.359,-399.353067,-399.342991,-399.342047,-399.388958,9
128292,CNc1c(cn(n1)C)N,2.1557,82.02,-0.1733,0.0416,0.2149,0.160421,34.95,-415.395668,-415.3858,-415.384856,-415.430853,9
128293,Cc1c(nn(n1)C)NC,1.1493,81.63,-0.1946,0.0172,0.2119,0.159514,34.252,-415.399566,-415.389641,-415.388697,-415.435256,9
128294,CNc1c(nn(n1)C)N,0.8469,78.4,-0.1845,0.0193,0.2037,0.149102,33.673,-431.446114,-431.436579,-431.435635,-431.48076,9
128295,CNc1c(nn(n1)C)O,0.6951,74.4,-0.1875,0.0145,0.202,0.136451,32.886,-451.323883,-451.314545,-451.313601,-451.358311,9
128296,CNc1ccn(n1)C=O,4.7789,79.7,-0.2128,-0.0343,0.1785,0.125379,30.054,-434.098839,-434.09048,-434.089536,-434.132281,9
128297,CNc1ncn(n1)C=O,3.0087,74.93,-0.2217,-0.0494,0.1723,0.113926,28.915,-450.162238,-450.15394,-450.152996,-450.195842,9
128298,CNc1cnn(n1)C=O,5.4392,75.34,-0.2274,-0.0546,0.1728,0.113697,28.994,-450.138436,-450.130193,-450.129249,-450.171775,9
128299,CNc1nnn(n1)C=O,4.7928,70.59,-0.2394,-0.0773,0.1622,0.101295,28.325,-466.176981,-466.168721,-466.167777,-466.210456,9
128300,CNc1cc2n(n1)CC2,1.7702,82.5,-0.1835,0.0376,0.2211,0.14992,30.343,-398.10758,-398.099286,-398.098342,-398.141142,9
128301,CNc1nc2n(n1)CC2,1.9901,77.43,-0.1977,0.0208,0.2185,0.138514,29.278,-414.173303,-414.165251,-414.164307,-414.206241,9
128302,CNc1[nH]c(nn1)NC,5.2789,76.38,-0.1908,0.0437,0.2345,0.149185,33.141,-431.451762,-431.442296,-431.441351,-431.487212,9
128303,CNc1nnc(o1)NC,4.2042,73.43,-0.1952,0.041,0.2362,0.136562,32.364,-451.333216,-451.32396,-451.323015,-451.367615,9
128304,CNc1cc([nH]n1)C#C,1.0024,84.58,-0.1961,-0.0143,0.1818,0.124986,32.17,-396.91496,-396.906228,-396.905284,-396.948489,9
128305,CNc1cc([nH]n1)C#N,3.6577,78.11,-0.2144,-0.0383,0.1761,0.114744,30.025,-413.018497,-413.010144,-413.0092,-413.051821,9
128306,CNC1=NNC(=N)C=N1,2.6805,80.04,-0.1916,-0.0659,0.1257,0.126412,30.638,-430.250958,-430.242655,-430.241711,-430.284041,9
128307,CNC1=NNC(=N)N=C1,4.7052,79.5,-0.1951,-0.0669,0.1281,0.126433,30.501,-430.248343,-430.240062,-430.239118,-430.281663,9
128308,CNc1nc([nH]n1)C#C,1.398,80.2,-0.2064,-0.0277,0.1787,0.113587,30.903,-412.980098,-412.971579,-412.970635,-413.013324,9
128309,CNc1nc([nH]n1)C#N,3.8034,73.98,-0.2261,-0.0534,0.1727,0.103169,28.89,-429.080962,-429.072778,-429.071833,-429.114052,9
128310,CNc1ccc(=O)[nH]n1,4.8634,77.27,-0.2046,-0.0519,0.1527,0.126428,30.18,-434.105175,-434.097102,-434.096158,-434.137855,9
128311,CNc1ncc(=O)[nH]n1,3.7801,73.76,-0.2112,-0.0729,0.1383,0.114402,29.432,-450.155343,-450.147257,-450.146313,-450.188232,9
128312,CNc1n[nH]c(=O)n1C,4.0913,71.27,-0.1983,0.049,0.2473,0.137111,32.619,-451.367906,-451.358635,-451.357691,-451.402047,9
128313,CNc1cnc(=O)[nH]n1,6.0327,73.29,-0.2176,-0.0742,0.1434,0.114366,29.317,-450.15169,-450.143654,-450.14271,-450.184598,9
128314,Cc1c([nH]nc1NC)C,1.9314,84.2,-0.1844,0.0424,0.2268,0.170954,36.193,-399.360615,-399.350356,-399.349412,-399.396218,9
128315,Cc1c(c(n[nH]1)NC)N,2.725,80.91,-0.1773,0.0411,0.2184,0.160115,35.897,-415.40391,-415.393768,-415.392824,-415.439073,9
128316,Cc1c(c(n[nH]1)NC)O,0.9293,76.81,-0.1883,0.0389,0.2272,0.147547,34.974,-435.280734,-435.270829,-435.269885,-435.315732,9
128317,CNc1cc([nH]n1)C=O,3.1027,78.27,-0.2069,-0.0595,0.1474,0.125633,30.488,-434.096313,-434.087812,-434.086868,-434.129839,9
128318,CNc1nc([nH]n1)C=O,3.4459,74.79,-0.2192,-0.0706,0.1487,0.113755,29.601,-450.154458,-450.146025,-450.145081,-450.187945,9
128319,CNc1cc([nH]n1)CO,2.053,76.59,-0.1905,0.0236,0.2141,0.149162,33.206,-435.275409,-435.266198,-435.265254,-435.310015,9
128320,CNc1nc([nH]n1)CO,2.4484,72.2,-0.1968,0.0285,0.2252,0.137285,32.361,-451.345104,-451.335824,-451.33488,-451.379929,9
128321,Cc1c([nH]nc1NC)N,2.3634,80.59,-0.1823,0.0509,0.2332,0.16022,35.947,-415.406018,-415.396041,-415.395096,-415.440604,9
128322,CNc1c(c([nH]n1)N)N,2.3417,77.04,-0.1749,0.0424,0.2173,0.149335,35.503,-431.447801,-431.43788,-431.436935,-431.482451,9
128323,CNc1c(c([nH]n1)N)O,1.8386,73.09,-0.1863,0.048,0.2343,0.136999,34.577,-451.325742,-451.316178,-451.315234,-451.359806,9
128324,Cc1c([nH]nc1NC)O,2.4558,75.86,-0.187,0.048,0.235,0.147493,35.08,-435.284425,-435.274527,-435.273583,-435.319204,9
128325,CNc1c(c([nH]n1)O)N,2.385,72.02,-0.1888,0.0594,0.2482,0.137712,33.906,-451.32995,-451.320743,-451.319799,-451.363598,9
128326,CNc1cc([nH]n1)OC,2.515,76.17,-0.1839,0.0525,0.2364,0.148403,33.411,-435.26931,-435.259929,-435.258985,-435.303905,9
128327,CNc1nc([nH]n1)OC,1.6001,71.96,-0.1941,0.0485,0.2426,0.137168,32.237,-451.3455,-451.336272,-451.335328,-451.379819,9
128328,CNc1c(c[nH]n1)C#C,1.1093,82.1,-0.1935,0.0066,0.2001,0.124936,32.469,-396.918135,-396.909333,-396.908389,-396.95161,9
128329,CNc1c(c[nH]n1)C#N,4.0206,75.96,-0.2142,-0.0149,0.1993,0.114965,30.069,-413.025369,-413.017,-413.016056,-413.058676,9
128330,CNc1c(c[nH]n1)C=O,2.8111,76.24,-0.2124,-0.0358,0.1766,0.125687,30.667,-434.096739,-434.088191,-434.087246,-434.13019,9
128331,CNc1c(c[nH]n1)CO,1.7407,75.63,-0.1893,0.0423,0.2317,0.148556,33.656,-435.270873,-435.261382,-435.260438,-435.306251,9
128332,CNc1c(c[nH]n1)OC,2.5095,76.47,-0.1781,0.0418,0.2199,0.148144,33.69,-435.262514,-435.252974,-435.25203,-435.297225,9
128333,CNC1=NNC=CC1=N,2.6838,84.14,-0.1819,-0.0082,0.1737,0.138619,31.436,-414.206365,-414.197899,-414.196955,-414.239801,9
128334,CNc1c(=O)cc[nH]n1,3.7846,78.34,-0.1978,-0.0217,0.1761,0.126541,30.278,-434.104957,-434.096682,-434.095738,-434.138333,9
128335,CNC1=NNC=NC1=N,3.0011,78.79,-0.2014,-0.0153,0.1861,0.127221,30.146,-430.267075,-430.258798,-430.257854,-430.300444,9
128336,CNc1c(n[nH]n1)C#C,1.7249,78.31,-0.2065,-0.0174,0.1891,0.113448,31.099,-412.956983,-412.948404,-412.94746,-412.990367,9
128337,CNc1c(n[nH]n1)C#N,4.3665,72.31,-0.2291,-0.0405,0.1886,0.103269,28.878,-429.061303,-429.053105,-429.052161,-429.094548,9
128338,CNc1c(n[nH]n1)C=O,4.3269,72.77,-0.2266,-0.0546,0.1719,0.113861,29.573,-450.131352,-450.122924,-450.12198,-450.164829,9
128339,CNc1c(n[nH]n1)CO,1.1335,71.79,-0.2028,0.0053,0.2081,0.137883,32.029,-451.320251,-451.311327,-451.310383,-451.354133,9
128340,CNc1c(n[nH]n1)NC,1.4142,76.46,-0.1851,0.0225,0.2077,0.149246,33.428,-431.437887,-431.428238,-431.427294,-431.473163,9
128341,CNc1c(n[nH]n1)OC,1.2907,72.67,-0.1906,0.0166,0.2072,0.136583,32.536,-451.312319,-451.302798,-451.301854,-451.347348,9
128342,CNC1=NNN=CC1=N,1.2631,81.02,-0.1947,-0.0322,0.1625,0.126812,30.349,-430.236873,-430.228538,-430.227593,-430.270337,9
128343,CNC1=NNN=NC1=N,3.4627,76.44,-0.2157,-0.0454,0.1702,0.114582,29.375,-446.265894,-446.257698,-446.256754,-446.299423,9
128344,CNc1cc(on1)C#C,3.3412,80.89,-0.2213,-0.037,0.1843,0.112014,30.861,-416.764823,-416.756333,-416.755388,-416.798289,9
128345,CNc1cc(on1)C#N,5.6726,74.24,-0.2404,-0.0626,0.1778,0.101583,28.893,-432.865261,-432.857093,-432.856149,-432.898586,9
128346,CNC1=NOC(=N)C=C1,4.7933,79.32,-0.2147,-0.0603,0.1544,0.124772,30.761,-434.048591,-434.040287,-434.039343,-434.081637,9
128347,CNC1=NOC(=N)C=N1,3.0925,75.42,-0.2228,-0.081,0.1418,0.112863,29.917,-450.100606,-450.092283,-450.091338,-450.133926,9
128348,CNC1=NOC(=N)N1C,4.7819,73.01,-0.2067,0.0375,0.2442,0.136225,32.503,-451.318338,-451.309167,-451.308223,-451.352529,9
128349,CNC1=NOC(=N)N=C1,5.6807,75.16,-0.2281,-0.0835,0.1446,0.112654,29.857,-450.092756,-450.084463,-450.083519,-450.126503,9
128350,CNc1nc(on1)C#C,1.7675,76.09,-0.2309,-0.0512,0.1797,0.100485,29.837,-432.831949,-432.823584,-432.822639,-432.86515,9
128351,CNc1nc(on1)C#N,4.7917,69.8,-0.2511,-0.0788,0.1724,0.089859,28.03,-448.929248,-448.921151,-448.920207,-448.962368,9
128352,CNc1ccc(=O)on1,6.564,73.06,-0.2313,-0.0737,0.1576,0.11262,29.753,-453.948953,-453.940833,-453.939889,-453.981821,9
128353,CNc1ncc(=O)on1,4.9658,69.32,-0.2373,-0.0965,0.1407,0.100621,28.98,-469.998158,-469.989996,-469.989052,-470.031338,9
128354,CNc1noc(=O)n1C,6.5582,67.62,-0.2287,0.0289,0.2577,0.124485,31.192,-471.225589,-471.216724,-471.21578,-471.259353,9
128355,CNc1cnc(=O)on1,7.2256,68.93,-0.2454,-0.0961,0.1492,0.100492,28.903,-469.994586,-469.986459,-469.985515,-470.027969,9
128356,Cc1c(onc1NC)C,3.4186,80.45,-0.2126,0.0171,0.2297,0.158283,34.868,-419.217552,-419.207707,-419.206763,-419.252445,9
128357,Cc1c(c(no1)NC)N,3.6882,76.9,-0.2156,0.0167,0.2323,0.147506,34.499,-435.259508,-435.249913,-435.248969,-435.293815,9
128358,CNc1cc(on1)C=O,5.7794,73.89,-0.2334,-0.076,0.1574,0.112197,29.609,-453.940045,-453.9316,-453.930656,-453.973788,9
128359,CNc1nc(on1)C=O,4.3542,68.96,-0.2427,-0.0911,0.1516,0.100573,28.76,-470.007292,-469.998912,-469.997968,-470.040874,9
128360,CNc1nc(on1)CN,2.3419,71.57,-0.2267,-0.0029,0.2237,0.137058,32.17,-451.324031,-451.314769,-451.313825,-451.359306,9
128361,CNc1cc(on1)CO,2.8867,72.66,-0.2176,0.0009,0.2185,0.135918,32.242,-455.127995,-455.118897,-455.117953,-455.162702,9
128362,CNc1nc(on1)CO,2.2715,68.31,-0.2334,-0.0105,0.2228,0.124195,31.405,-471.201093,-471.192012,-471.191068,-471.235669,9
128363,Cc1c(onc1NC)N,3.4404,77.04,-0.2008,0.0371,0.2378,0.147442,34.705,-435.266723,-435.25705,-435.256106,-435.301335,9
128364,CNc1c(c(on1)N)N,2.5659,73.4,-0.2033,0.0184,0.2218,0.136923,33.844,-451.307436,-451.298006,-451.297062,-451.341841,9
128365,CNc1[nH]c(=NC)on1,4.5607,75.26,-0.2058,0.036,0.2418,0.135646,32.959,-451.310676,-451.301231,-451.300287,-451.345564,9
128366,CNc1noc(=NC)o1,3.5151,71.36,-0.222,0.0314,0.2535,0.123087,31.633,-471.186202,-471.176874,-471.175929,-471.221851,9
128367,CNc1cc(on1)OC,1.8558,73.85,-0.2097,0.0271,0.2368,0.135574,32.081,-455.127055,-455.117923,-455.116979,-455.161594,9
128368,CNc1nc(on1)OC,0.7238,69.09,-0.2216,0.0212,0.2428,0.124308,30.961,-471.200983,-471.192025,-471.191081,-471.235125,9
128369,CNc1c(con1)C#C,2.8341,77.34,-0.2223,-0.0192,0.2031,0.111974,31.233,-416.768859,-416.760283,-416.759339,-416.802253,9
128370,CNc1c(con1)C#N,1.5846,71.47,-0.2418,-0.0426,0.1992,0.101738,29.083,-432.873231,-432.864992,-432.864047,-432.906544,9
128371,CNc1c(con1)C=O,2.7754,71.18,-0.2393,-0.0595,0.1798,0.112387,29.77,-453.944421,-453.93597,-453.935026,-453.977901,9
128372,CNc1c(con1)CO,4.5598,71.63,-0.2191,0.0135,0.2326,0.135746,32.384,-455.123672,-455.114481,-455.113537,-455.158445,9
128373,CNc1c(con1)OC,3.7576,72.46,-0.2092,0.0152,0.2244,0.135662,32.145,-455.115984,-455.106956,-455.106011,-455.150127,9
128374,CNC1=NOC=CC1=N,1.3786,78.57,-0.2142,-0.0364,0.1778,0.125287,30.398,-434.051383,-434.043064,-434.04212,-434.084789,9
128375,CNc1c(=O)ccon1,0.6076,73.12,-0.2279,-0.052,0.1758,0.112976,29.463,-453.946994,-453.938805,-453.937861,-453.980339,9
128376,CNC1=NOC=NC1=N,0.8435,73.48,-0.2314,-0.0439,0.1875,0.113787,29.279,-450.114341,-450.106145,-450.105201,-450.147805,9
128377,CNc1c(=O)ncon1,2.4547,68.07,-0.2448,-0.0616,0.1832,0.101359,28.381,-470.007121,-469.999053,-469.998109,-470.040532,9
128378,CNc1c(non1)C#C,4.8828,73.7,-0.2365,-0.0526,0.1839,0.099872,30.204,-432.789574,-432.781154,-432.78021,-432.822916,9
128379,CNc1c(non1)C#N,4.0781,68.05,-0.2571,-0.0786,0.1786,0.089356,28.288,-448.88964,-448.881499,-448.880555,-448.922921,9
128380,CNc1c(non1)C=O,5.4241,67.65,-0.2535,-0.0886,0.1649,0.099896,29.041,-469.959505,-469.951096,-469.950151,-469.993122,9
128381,CNc1c(non1)CN,5.2517,71.9,-0.2225,-0.0202,0.2023,0.137325,31.678,-451.279481,-451.270735,-451.269791,-451.313114,9
128382,CNc1c(non1)CO,3.7276,67.95,-0.2312,-0.0289,0.2023,0.124442,31.072,-471.156269,-471.147582,-471.146637,-471.189994,9
128383,CNc1c(non1)NC,5.1277,72.74,-0.2199,-0.0091,0.2108,0.136455,32.133,-451.276537,-451.267544,-451.2666,-451.310542,9
128384,CNc1c(non1)OC,4.3801,68.95,-0.224,-0.0133,0.2107,0.123701,31.279,-471.150273,-471.14134,-471.140396,-471.184338,9
128385,CNC1=NON=CC1=N,2.9232,75.92,-0.2272,-0.0683,0.1589,0.112587,29.848,-450.060752,-450.05241,-450.051466,-450.094477,9
128386,CNc1c(=O)cnon1,2.546,70.53,-0.2412,-0.0855,0.1557,0.10023,28.946,-469.952453,-469.944245,-469.943301,-469.986083,9
128387,CNC1=NON=NC1=N,3.5499,72.26,-0.2418,-0.0839,0.1579,0.100015,29.315,-466.0952,-466.086878,-466.085933,-466.129086,9
128388,CNc1c(=O)nnon1,4.383,66.85,-0.2562,-0.1022,0.154,0.087481,28.495,-485.983915,-485.975708,-485.974763,-486.017761,9
128389,CNC1CN2N=CN=C12,3.1534,73.75,-0.2424,0.0168,0.2591,0.139071,28.431,-414.156296,-414.148515,-414.147571,-414.189115,9
128390,CNC1CN2N=NC=C12,5.114,74.48,-0.2415,0.0083,0.2498,0.13849,28.664,-414.131657,-414.12389,-414.122946,-414.16434,9
128391,CNC=[NH+]C1=CC=N[N-]1,11.9772,98.99,-0.1775,-0.048,0.1295,0.137278,31.281,-414.158621,-414.149779,-414.148835,-414.193071,9
128392,CNC=Nc1ccno1,4.7318,83.62,-0.2059,-0.0224,0.1834,0.124827,30.158,-434.070868,-434.062118,-434.061174,-434.105821,9
128393,CNC=[NH+]C1=CN=N[N-]1,14.5971,90.87,-0.1947,-0.0599,0.1347,0.125509,30.223,-430.200776,-430.191997,-430.191053,-430.235527,9
128394,CNC=Nc1cnno1,7.0197,79.82,-0.221,-0.0399,0.1812,0.112387,29.648,-450.113017,-450.104355,-450.103411,-450.147732,9
128395,CNC=Nc1c[nH]nn1,2.7798,80.39,-0.1971,0.0081,0.2052,0.125751,30.332,-430.251165,-430.242348,-430.241404,-430.286165,9
128396,CNC=[NH+]C1=NC=N[N-]1,12.1839,87.67,-0.1862,-0.0522,0.134,0.126535,29.711,-430.234322,-430.225661,-430.224717,-430.269135,9
128397,CNC=Nc1ncno1,5.5759,77.6,-0.2308,-0.0364,0.1944,0.113614,28.74,-450.136015,-450.127501,-450.126557,-450.171316,9
128398,CNC=Nc1nc[nH]n1,2.9162,78.92,-0.2043,0.004,0.2083,0.126548,29.942,-430.276272,-430.267656,-430.266712,-430.310593,9
128399,CNC=Nc1cn[nH]n1,3.6629,79.6,-0.2042,-0.0055,0.1988,0.126429,30.07,-430.255739,-430.246994,-430.24605,-430.290572,9
128400,CNC=Nc1n[nH]nn1,2.7379,75.65,-0.2189,-0.0093,0.2095,0.114348,28.956,-446.298006,-446.289383,-446.288438,-446.333326,9
128401,CNC=Nc1ncon1,3.5242,74.31,-0.2295,-0.0195,0.21,0.113592,28.787,-450.13059,-450.122156,-450.121212,-450.164963,9
128402,CNC=Nc1nnon1,6.5966,71.57,-0.2433,-0.0544,0.1889,0.10054,28.419,-466.135451,-466.127036,-466.126092,-466.169997,9
128403,CNCc1c(onn1)N,4.3882,72.24,-0.2187,-0.0187,0.2,0.135684,32.893,-451.292158,-451.283038,-451.282094,-451.326748,9
128404,C[NH2+]CC1=C([O-])C=NN1,4.88,75.81,-0.1987,0.0253,0.224,0.150097,31.904,-435.270566,-435.261968,-435.261024,-435.304039,9
128405,C[NH2+]CC1=C([O-])C=NO1,4.4231,72.28,-0.2175,-0.0051,0.2124,0.137079,30.643,-455.123238,-455.114904,-455.113959,-455.156593,9
128406,C[NH2+]CC1=C([O-])N=NO1,2.8436,73.2,-0.2432,-0.1205,0.1227,0.11943,34.506,-471.150773,-471.140323,-471.139379,-471.188628,9
128407,C[NH2+]CC1=C([O-])ON=C1,5.8903,71.57,-0.2198,0.0129,0.2327,0.137347,30.161,-455.133193,-455.12501,-455.124066,-455.166305,9
128408,C[NH2+]CC1=C([O-])ON=N1,5.8897,68.73,-0.2342,-0.0188,0.2154,0.124455,30.028,-471.176919,-471.168645,-471.167701,-471.210105,9
128409,Cc1nc(on1)CNC,1.5094,75.57,-0.236,-0.0164,0.2196,0.147594,32.053,-435.268142,-435.25895,-435.258006,-435.303163,9
128410,CNCc1nc(no1)N,1.3624,70.55,-0.2335,-0.0091,0.2244,0.137245,31.818,-451.321144,-451.312285,-451.311341,-451.356004,9
128411,CNCc1[nH]nc(n1)O,4.1202,71.21,-0.227,0.0158,0.2427,0.138293,31.132,-451.345722,-451.337126,-451.336182,-451.379509,9
128412,CNCc1nc(no1)O,3.725,67.63,-0.2378,-0.0184,0.2194,0.12467,30.328,-471.195643,-471.187053,-471.186109,-471.230056,9
128413,CNCc1nccnn1,2.8998,76.0,-0.2263,-0.0749,0.1514,0.137575,29.547,-414.183284,-414.175037,-414.174093,-414.217291,9
128414,CNCc1ncnnn1,3.399,74.27,-0.2346,-0.0916,0.1429,0.12464,29.052,-430.208867,-430.200574,-430.19963,-430.242675,9
128415,CNCc1ncn(n1)C,3.8549,77.68,-0.2149,0.0103,0.2252,0.161101,32.389,-415.403708,-415.394447,-415.393502,-415.438938,9
128416,CNCc1nnn(n1)C,3.1978,74.4,-0.226,-0.0231,0.2029,0.148816,31.467,-431.425212,-431.416008,-431.415064,-431.461995,9
128417,C[NH2+]CC1=N[N-]C(=O)O1,14.8116,80.16,-0.1697,-0.0217,0.148,0.124301,30.96,-471.161129,-471.152152,-471.151208,-471.196623,9
128418,Cc1[nH]nc(n1)CNC,3.8095,77.75,-0.2144,0.0125,0.2268,0.160764,33.036,-415.414671,-415.405151,-415.404206,-415.4514,9
128419,CNCc1nc([nH]n1)N,4.3117,74.17,-0.2109,0.03,0.2409,0.15022,32.953,-431.463559,-431.454486,-431.453542,-431.497923,9
128420,C[NH2+]CC1=NNC=C1[O-],1.2007,75.7,-0.1993,0.0277,0.2269,0.150143,31.894,-435.274119,-435.265596,-435.264652,-435.307437,9
128421,C[NH2+]CC1=NOC(=N)[N-]1,12.9936,75.73,-0.1589,-0.0019,0.157,0.136875,30.216,-451.255041,-451.246704,-451.24576,-451.288907,9
128422,CNCC1=NOC(=N)O1,3.2756,69.63,-0.2469,-0.0146,0.2322,0.124086,30.19,-471.177808,-471.169245,-471.1683,-471.212226,9
128423,CNCc1noc(=O)o1,4.8658,64.47,-0.2527,-0.0233,0.2294,0.112231,28.968,-491.084945,-491.076601,-491.075657,-491.119197,9
128424,Cc1nc(no1)CNC,1.9299,74.12,-0.2248,-0.017,0.2077,0.147633,32.15,-435.26912,-435.259876,-435.258931,-435.304285,9
128425,CNCc1nc(on1)N,3.1769,70.75,-0.2203,0.008,0.2283,0.137143,32.017,-451.323887,-451.315043,-451.314098,-451.357992,9
128426,C[NH2+]CC1=NOC([O-])=C1,6.7273,72.92,-0.2302,-0.0243,0.2059,0.136621,31.125,-455.134156,-455.125639,-455.124695,-455.168038,9
128427,C[NH2+]CC1=NOC=C1[O-],3.6389,71.75,-0.2213,-0.0047,0.2166,0.137155,30.624,-455.124042,-455.115775,-455.114831,-455.157243,9
128428,CNCc1c(non1)N,5.083,71.76,-0.2369,-0.0242,0.2127,0.137263,31.455,-451.278772,-451.270228,-451.269284,-451.312244,9
128429,C[NH2+]CC1=NON=C1[O-],6.2407,67.7,-0.2585,-0.0333,0.2252,0.125193,29.523,-471.15535,-471.147276,-471.146332,-471.188408,9
128430,COC(=N)N1C=CC=N1,1.4625,74.49,-0.2556,-0.0192,0.2364,0.125783,29.107,-434.08487,-434.076805,-434.07586,-434.118259,9
128431,COC(=N)N1C=CN=N1,3.2127,70.01,-0.2697,-0.039,0.2307,0.113493,28.279,-450.118515,-450.110535,-450.109591,-450.151927,9
128432,COC(=N)N1C=NC=N1,1.6767,69.35,-0.2725,-0.0339,0.2386,0.114397,27.867,-450.144716,-450.136794,-450.13585,-450.17812,9
128433,COC(=N)N1C=NN=C1,4.6009,68.56,-0.266,-0.0334,0.2325,0.113877,28.251,-450.138295,-450.130258,-450.129314,-450.172466,9
128434,COC(=N)N1C=NN=N1,4.4599,65.47,-0.2937,-0.0535,0.2402,0.101416,27.356,-466.158091,-466.150196,-466.149252,-466.191597,9
128435,COC(=N)N1N=CC=N1,1.2096,70.92,-0.2645,-0.0405,0.224,0.114382,27.789,-450.129053,-450.121207,-450.120262,-450.162193,9
128436,COC(=N)N1N=CN=N1,1.5185,66.32,-0.2878,-0.0621,0.2257,0.102085,26.969,-466.165171,-466.157394,-466.15645,-466.198372,9
128437,COC(=N)N1N=NN=N1,3.8768,62.33,-0.3056,-0.0824,0.2232,0.089089,26.452,-482.183541,-482.17579,-482.174845,-482.216863,9
128438,COC(=O)c1ccn[nH]1,2.0776,70.84,-0.2589,-0.0411,0.2177,0.114268,28.439,-453.999177,-453.991081,-453.990137,-454.032607,9
128439,COC(=O)c1ccno1,1.1662,67.2,-0.2777,-0.0626,0.2151,0.100813,27.558,-473.843371,-473.835391,-473.834447,-473.876861,9
128440,COC(=O)c1cnno1,3.0572,63.23,-0.2946,-0.0819,0.2127,0.08827,27.064,-489.882335,-489.874383,-489.873439,-489.91586,9
128441,COC(=O)c1c[nH]nc1,0.8908,69.63,-0.2583,-0.0191,0.2391,0.114397,28.405,-453.999792,-453.991711,-453.990766,-454.033233,9
128442,COC(=O)c1cnoc1,3.2103,65.43,-0.2804,-0.0443,0.2361,0.100933,27.571,-473.846652,-473.838666,-473.837722,-473.880144,9
128443,COC(=O)c1conn1,1.953,62.66,-0.2917,-0.0594,0.2323,0.087913,27.506,-489.885521,-489.877449,-489.876504,-489.919074,9
128444,COC(=O)c1ncno1,1.644,62.21,-0.3003,-0.0786,0.2216,0.089118,26.495,-489.89968,-489.891815,-489.890871,-489.933362,9
128445,COC(=O)c1cc[nH]n1,2.9535,69.94,-0.2586,-0.0231,0.2355,0.11413,28.518,-453.996301,-453.988213,-453.987269,-454.029765,9
128446,COC(=O)c1nc[nH]n1,4.0609,65.4,-0.2726,-0.0345,0.2382,0.102448,27.337,-470.051926,-470.04398,-470.043036,-470.085525,9
128447,COC(=O)c1cn[nH]n1,1.8166,65.56,-0.2819,-0.0405,0.2413,0.102661,27.248,-470.036322,-470.028397,-470.027453,-470.069756,9
128448,COC(=O)c1ccon1,1.0155,65.45,-0.2781,-0.0515,0.2266,0.100767,27.625,-473.842224,-473.83424,-473.833296,-473.875784,9
128449,COC(=O)c1ncon1,0.9525,61.01,-0.2924,-0.064,0.2284,0.089108,26.516,-489.900119,-489.892252,-489.891307,-489.933891,9
128450,COC(=O)c1cnon1,2.6021,61.62,-0.303,-0.0761,0.2269,0.088601,26.767,-489.865051,-489.857162,-489.856217,-489.898606,9
128451,COC(=O)c1nnon1,3.0525,58.15,-0.309,-0.0949,0.2141,0.075861,26.377,-505.902643,-505.894738,-505.893794,-505.936402,9
128452,COC(=O)n1cccn1,0.0627,70.44,-0.2587,-0.0286,0.2301,0.113797,28.009,-453.995582,-453.987624,-453.98668,-454.028842,9
128453,COC(=O)n1ccnn1,2.5693,65.88,-0.2745,-0.05,0.2245,0.101444,27.228,-470.027963,-470.020069,-470.019125,-470.061294,9
128454,COC(=O)n1cncn1,2.4025,65.28,-0.2831,-0.0441,0.2391,0.102361,26.815,-470.054543,-470.046715,-470.045771,-470.087824,9
128455,COC(=O)n1cnnc1,5.4904,64.39,-0.2686,-0.0431,0.2256,0.101841,27.187,-470.046719,-470.038805,-470.037861,-470.080091,9
128456,COC(=O)n1cnnn1,4.7236,61.29,-0.2996,-0.0649,0.2347,0.089353,26.336,-486.066937,-486.059125,-486.058181,-486.100307,9
128457,COC(=O)n1nccn1,1.9757,66.86,-0.2854,-0.0479,0.2375,0.101945,26.926,-470.030032,-470.022189,-470.021245,-470.06341,9
128458,COC(=O)n1ncnn1,1.9117,62.19,-0.2986,-0.07,0.2286,0.089633,26.12,-486.06551,-486.05773,-486.056786,-486.098986,9
128459,COC(=O)n1nnnn1,4.9361,58.19,-0.3217,-0.0899,0.2318,0.076646,25.626,-502.083693,-502.07593,-502.074985,-502.117282,9
128460,COC(C)C1=CC=NN1,3.6361,78.21,-0.2298,0.0287,0.2586,0.160108,32.73,-419.221374,-419.212297,-419.211353,-419.256138,9
128461,COC(C)C1=CC=NO1,3.7734,75.22,-0.2578,-0.0123,0.2455,0.146583,31.895,-439.069243,-439.060231,-439.059287,-439.104086,9
128462,COC(C)C1=CN=NN1,5.7422,74.36,-0.249,0.0025,0.2515,0.147596,31.967,-435.25358,-435.244517,-435.243573,-435.288679,9
128463,COC(C)C1=CN=NO1,4.8595,71.61,-0.2723,-0.0385,0.2338,0.13402,31.46,-455.110779,-455.101756,-455.100812,-455.145685,9
128464,COC(C)C1=CNN=C1,3.0367,78.07,-0.2363,0.0251,0.2614,0.159701,32.972,-419.216492,-419.207266,-419.206321,-419.251947,9
128465,COC(C)C1=CNN=N1,3.4115,74.26,-0.2478,0.003,0.2508,0.147729,31.945,-435.257307,-435.248332,-435.247387,-435.291947,9
128466,COC(C)C1=CON=C1,3.9851,73.9,-0.2527,-0.0071,0.2456,0.146744,31.842,-439.067654,-439.058697,-439.057753,-439.102355,9
128467,COC(C)C1=CON=N1,3.9326,70.63,-0.2649,-0.036,0.2289,0.134166,31.389,-455.112106,-455.103185,-455.102241,-455.146697,9
128468,COC(C)C1=NC=NO1,1.7997,69.85,-0.276,-0.0292,0.2468,0.135211,30.718,-455.136708,-455.127871,-455.126927,-455.171551,9
128469,COC(C)C1=NNC=C1,1.2551,78.17,-0.2362,0.0255,0.2617,0.159705,33.044,-419.219973,-419.210814,-419.20987,-419.255014,9
128470,COC(C)C1=NNC=N1,3.1434,73.57,-0.2463,0.0035,0.2498,0.148453,31.664,-435.282597,-435.273657,-435.272713,-435.31776,9
128471,COC(C)C1=NNN=C1,1.4273,73.84,-0.2537,-0.0013,0.2524,0.148344,31.724,-435.26191,-435.252928,-435.251983,-435.296875,9
128472,COC(C)C1=NOC=C1,2.4087,74.17,-0.2573,-0.0077,0.2496,0.146499,32.005,-439.070333,-439.061286,-439.060342,-439.105672,9
128473,COC(C)C1=NOC=N1,1.8823,69.87,-0.2608,-0.0293,0.2316,0.135232,30.799,-455.133838,-455.125054,-455.12411,-455.168476,9
128474,COC(C)C1=NON=C1,4.2313,70.24,-0.2738,-0.0422,0.2317,0.13451,31.055,-455.094961,-455.086093,-455.085149,-455.129953,9
128475,COC(C)C1=NON=N1,2.3348,66.67,-0.2775,-0.0751,0.2024,0.122136,30.441,-471.137436,-471.128647,-471.127703,-471.172243,9
128476,Cc1c(n[nH]c1OC)C,2.4253,79.01,-0.2194,0.0372,0.2567,0.15841,34.764,-419.229122,-419.219183,-419.218239,-419.264586,9
128477,Cc1c(noc1OC)C,2.1467,76.63,-0.2155,0.0186,0.2341,0.145712,33.619,-439.090096,-439.080409,-439.079465,-439.12515,9
128478,Cc1c(n[nH]c1OC)N,1.5661,75.65,-0.1968,0.0423,0.2391,0.147646,34.601,-435.277986,-435.268214,-435.26727,-435.313012,9
128479,Cc1c(noc1OC)N,2.1229,73.15,-0.2118,0.0307,0.2425,0.13524,33.226,-455.140073,-455.130702,-455.129758,-455.174525,9
128480,Cc1c([nH]nc1O)OC,2.1813,71.49,-0.2132,0.0382,0.2514,0.135412,33.372,-455.158691,-455.149212,-455.148268,-455.193713,9
128481,Cc1c(noc1OC)O,1.511,69.14,-0.2195,0.0238,0.2432,0.122903,31.867,-475.019249,-475.010096,-475.009152,-475.054041,9
128482,Cc1cnn(c1OC)C,2.7509,79.53,-0.216,0.0324,0.2484,0.158687,33.976,-419.221118,-419.211206,-419.210262,-419.25705,9
128483,Cc1c(cnn1C)OC,1.4138,80.67,-0.1975,0.0288,0.2263,0.158766,33.942,-419.221129,-419.211374,-419.210429,-419.256371,9
128484,Cc1c(nnn1C)OC,3.3332,76.85,-0.2105,0.007,0.2176,0.146985,32.938,-435.26663,-435.257085,-435.256141,-435.301421,9
128485,Cc1c(n(nn1)C)OC,4.7344,75.72,-0.2196,0.0173,0.2368,0.146816,33.05,-435.259873,-435.250211,-435.249267,-435.295328,9
128486,Cc1c(c(n[nH]1)C)OC,2.2155,79.39,-0.2173,0.0288,0.2462,0.158412,34.789,-419.227791,-419.217831,-419.216887,-419.263119,9
128487,Cc1c(c(n[nH]1)N)OC,1.3162,75.87,-0.1973,0.0352,0.2324,0.147854,34.559,-435.276964,-435.267275,-435.266331,-435.311494,9
128488,Cc1c(c(n[nH]1)O)OC,1.8903,72.17,-0.206,0.0301,0.2362,0.135359,33.514,-455.155717,-455.146243,-455.145299,-455.19023,9
128489,Cc1c(c(on1)C)OC,3.1247,75.79,-0.2354,-0.0004,0.235,0.14539,33.644,-439.081472,-439.071785,-439.070841,-439.116519,9
128490,Cc1c(c(no1)N)OC,2.9276,72.31,-0.2299,0.0092,0.2391,0.135071,33.177,-455.131879,-455.122601,-455.121657,-455.166015,9
128491,Cc1c(c(no1)O)OC,2.0157,68.79,-0.2308,0.0027,0.2335,0.122655,31.941,-475.009111,-475.000069,-474.999125,-475.043288,9
128492,COc1c(cn[nH]1)C#C,3.7081,77.92,-0.2079,0.0205,0.2284,0.112543,30.949,-416.782488,-416.773988,-416.773043,-416.815912,9
128493,COc1c(cn[nH]1)C#N,6.4428,71.71,-0.2396,-0.0012,0.2384,0.102641,28.491,-432.889725,-432.881703,-432.880759,-432.922864,9
128494,COc1c(cno1)C#C,2.147,74.69,-0.2214,-0.0055,0.2159,0.099543,29.773,-436.64038,-436.632077,-436.631132,-436.673696,9
128495,COc1c(cno1)C#N,3.9648,68.65,-0.2547,-0.0264,0.2283,0.089483,27.457,-452.745593,-452.737717,-452.736773,-452.778675,9
128496,COc1c(cn[nH]1)C=O,6.5129,71.92,-0.2369,-0.0276,0.2093,0.11321,29.289,-453.963681,-453.955378,-453.954434,-453.997135,9
128497,COc1c(cno1)C=O,4.3818,68.74,-0.2524,-0.0415,0.2109,0.10007,28.26,-473.821572,-473.813412,-473.812468,-473.854989,9
128498,COC1=C(C=O)N=NO1,2.8581,68.51,-0.2657,-0.0842,0.1815,0.086194,30.151,-489.900927,-489.891703,-489.890759,-489.93592,9
128499,COC1=C(C[NH3+])N=N[N-]1,4.1542,72.38,-0.2136,0.0058,0.2193,0.137758,31.366,-451.307457,-451.298595,-451.29765,-451.341726,9
128500,COc1c(nno1)CN,3.601,69.5,-0.2305,-0.0261,0.2045,0.123361,31.7,-471.16473,-471.155549,-471.154605,-471.199719,9
128501,COc1cnoc1CN,3.2243,72.69,-0.222,-0.0135,0.2085,0.136283,31.648,-455.112855,-455.10386,-455.102916,-455.147757,9
128502,COc1c(onn1)CN,2.7353,68.75,-0.2336,-0.0372,0.1964,0.123919,31.006,-471.159888,-471.150936,-471.149992,-471.194936,9
128503,COc1c(cn[nH]1)CO,3.4383,72.44,-0.2119,0.0397,0.2516,0.136293,32.168,-455.138241,-455.129046,-455.128102,-455.173472,9
128504,COc1c(cno1)CO,3.2897,69.28,-0.2263,0.0086,0.2349,0.123367,30.965,-474.997642,-474.988663,-474.987719,-475.032791,9
128505,COc1c(nno1)CO,2.8725,66.16,-0.2426,-0.0291,0.2136,0.110489,30.994,-491.043208,-491.034124,-491.03318,-491.078129,9
128506,COc1cn[nH]c1CO,2.7482,72.28,-0.2022,0.0252,0.2273,0.136577,31.916,-455.139651,-455.1306,-455.129655,-455.174351,9
128507,COc1c([nH]nn1)CO,4.2502,68.74,-0.2156,0.0046,0.2201,0.124574,30.87,-471.1836,-471.174675,-471.173731,-471.218245,9
128508,COc1cnoc1CO,2.5249,67.21,-0.2492,-0.0156,0.2336,0.123397,30.775,-474.989099,-474.980348,-474.979403,-475.023429,9
128509,COc1c(onn1)CO,2.8246,64.97,-0.2412,-0.042,0.1991,0.111033,30.259,-491.03665,-491.027843,-491.026898,-491.071386,9
128510,Cc1c(c([nH]n1)OC)N,2.0421,75.46,-0.2062,0.0439,0.2501,0.147886,34.389,-435.272457,-435.262713,-435.261769,-435.307644,9
128511,Cc1c(c(on1)OC)N,2.8719,73.25,-0.2013,0.018,0.2193,0.134806,33.362,-455.130621,-455.121036,-455.120092,-455.165505,9
128512,COc1c(c(n[nH]1)N)N,2.0491,72.5,-0.1847,0.0412,0.2259,0.136818,34.26,-451.320474,-451.310771,-451.309827,-451.355723,9
128513,COc1c(c(no1)N)N,2.8399,69.4,-0.2087,0.03,0.2387,0.124543,32.832,-471.18217,-471.173041,-471.172097,-471.216145,9
128514,COc1c(c(n[nH]1)O)N,1.2596,67.47,-0.2047,0.0501,0.2548,0.124812,33.031,-471.20239,-471.193045,-471.192101,-471.237777,9
128515,COc1c(c(no1)O)N,2.0869,65.96,-0.1933,0.0246,0.2179,0.111793,31.815,-491.057902,-491.048751,-491.047807,-491.092835,9
128516,Cn1c(c(cn1)N)OC,2.0221,76.16,-0.1985,0.0362,0.2347,0.148049,33.641,-435.264278,-435.254576,-435.253632,-435.299662,9
128517,Cn1c(c(cn1)OC)N,2.1056,77.0,-0.1898,0.0341,0.2239,0.148094,33.59,-435.265905,-435.256351,-435.255406,-435.300673,9
128518,Cn1c(c(nn1)OC)N,3.5604,73.2,-0.2017,0.0121,0.2138,0.136162,32.649,-451.310269,-451.300839,-451.299894,-451.34488,9
128519,Cn1c(c(nn1)N)OC,3.629,72.37,-0.2091,0.0147,0.2238,0.136183,32.598,-451.306824,-451.297392,-451.296448,-451.341647,9
128520,Cc1c(c([nH]n1)N)OC,2.3356,75.83,-0.1975,0.0396,0.2371,0.147715,34.518,-435.272731,-435.263027,-435.262082,-435.307362,9
128521,COc1c([nH]nc1N)N,1.9955,72.27,-0.1935,0.0457,0.2392,0.137114,34.283,-451.322119,-451.312632,-451.311688,-451.356161,9
128522,COc1c([nH]nc1O)N,1.8091,68.51,-0.198,0.0399,0.2379,0.124636,33.19,-471.201178,-471.191932,-471.190987,-471.235114,9
128523,Cc1c(c(on1)N)OC,3.2289,72.49,-0.2066,0.0168,0.2234,0.134633,33.474,-455.130438,-455.120996,-455.120052,-455.164977,9
128524,COc1c(noc1N)N,3.2022,68.91,-0.2037,0.0286,0.2323,0.124286,33.021,-471.180807,-471.171742,-471.170798,-471.21455,9
128525,COc1c(onc1O)N,2.1053,65.33,-0.2069,0.0221,0.229,0.111941,31.743,-491.058006,-491.049227,-491.048282,-491.091612,9
128526,COc1c(nn[nH]1)C#C,5.9041,74.56,-0.2208,0.0014,0.2222,0.100268,29.876,-432.814622,-432.806329,-432.805384,-432.847946,9
128527,COC1=C(N=NO1)C#C,2.1085,75.24,-0.2293,-0.0752,0.1541,0.085537,31.708,-452.713448,-452.704031,-452.703087,-452.748428,9
128528,COC1=C(N=NO1)C#N,2.3076,69.14,-0.2673,-0.1003,0.1669,0.075387,29.453,-468.815843,-468.806827,-468.805882,-468.85068,9
128529,COc1cn[nH]c1C#C,0.8068,79.8,-0.2097,-0.015,0.1946,0.112782,30.669,-416.780813,-416.772429,-416.771485,-416.814046,9
128530,COc1cn[nH]c1C#N,3.6923,73.32,-0.238,-0.0386,0.1994,0.102686,28.398,-432.884426,-432.876452,-432.875507,-432.917466,9
128531,COc1cn[nH]c1C=O,3.5104,73.59,-0.2342,-0.0569,0.1773,0.113543,28.948,-453.963988,-453.955829,-453.954885,-453.997239,9
128532,COc1c([nH]nn1)C#C,2.1999,76.26,-0.2224,-0.0322,0.1901,0.100808,29.563,-432.823965,-432.81575,-432.814805,-432.857121,9
128533,Cc1c(c([nH]n1)OC)O,3.2305,72.21,-0.2046,0.0315,0.2361,0.134864,33.721,-455.147879,-455.138206,-455.137262,-455.183233,9
128534,COc1c(c(n[nH]1)N)O,1.5874,68.21,-0.1992,0.0492,0.2484,0.124194,33.506,-471.198023,-471.188435,-471.187491,-471.233285,9
128535,COc1c(c(n[nH]1)O)O,1.0948,64.23,-0.1961,0.0434,0.2395,0.111559,32.778,-491.07755,-491.068078,-491.067133,-491.11244,9
128536,Cn1c(c(cn1)O)OC,3.6409,71.97,-0.2044,0.0267,0.2311,0.135206,32.799,-455.139452,-455.129949,-455.129004,-455.174793,9
128537,Cn1c(c(cn1)OC)O,1.878,72.77,-0.1906,0.0393,0.2298,0.135317,32.803,-455.143255,-455.133717,-455.132773,-455.179275,9
128538,Cn1c(c(nn1)OC)O,3.0262,69.22,-0.2027,0.0141,0.2167,0.123487,31.847,-471.186221,-471.176948,-471.176004,-471.2209,9
128539,Cn1c(c(nn1)O)OC,3.3913,68.64,-0.2053,0.0116,0.2169,0.123565,31.76,-471.185999,-471.176751,-471.175807,-471.22127,9
128540,Cc1c(c([nH]n1)O)OC,2.2323,71.35,-0.2061,0.0413,0.2474,0.135255,33.433,-455.150527,-455.141108,-455.140163,-455.184979,9
128541,COc1c(n[nH]c1O)N,1.5959,67.74,-0.2011,0.0514,0.2525,0.124699,33.181,-471.199968,-471.190788,-471.189844,-471.233727,9
128542,COc1c([nH]nc1O)O,1.3996,63.97,-0.2058,0.0465,0.2523,0.112226,32.099,-491.079041,-491.070099,-491.069155,-491.1127,9
128543,COc1cn[nH]c1OC,2.823,71.16,-0.205,0.0353,0.2403,0.135733,32.018,-455.129043,-455.119758,-455.118814,-455.164697,9
128544,COc1cnoc1OC,1.7505,70.04,-0.2016,0.0052,0.2068,0.122874,30.806,-474.982718,-474.973759,-474.972815,-475.017709,9
128545,COc1c(onn1)OC,2.723,67.17,-0.2124,-0.0246,0.1878,0.11024,30.449,-491.029902,-491.020921,-491.019977,-491.064832,9
128546,COc1cnoc1C#C,3.5201,76.92,-0.2246,-0.0418,0.1829,0.099505,29.554,-436.627537,-436.619326,-436.618381,-436.660821,9
128547,COc1cnoc1C#N,5.8118,70.18,-0.2562,-0.0666,0.1896,0.089294,27.391,-452.728133,-452.72031,-452.719366,-452.76119,9
128548,COc1cnoc1C=O,6.2139,70.15,-0.2528,-0.0757,0.1771,0.099927,28.165,-473.804503,-473.796404,-473.79546,-473.837892,9
128549,COc1c(onn1)C#C,3.0628,73.69,-0.2366,-0.0634,0.1732,0.08733,28.733,-452.674579,-452.666473,-452.665529,-452.707813,9
128550,COc1c(onn1)C#N,3.9239,67.05,-0.2689,-0.0892,0.1797,0.076973,26.681,-468.773203,-468.765452,-468.764508,-468.806238,9
128551,COc1c(onn1)C=O,4.7112,66.7,-0.2656,-0.094,0.1716,0.087596,27.46,-489.850391,-489.84233,-489.841386,-489.883844,9
128552,COc1cnn2c1CC2,1.8144,77.44,-0.2022,0.0322,0.2345,0.137797,28.873,-417.972119,-417.964195,-417.963251,-418.0053,9
128553,COc1c2n(nn1)CC2,3.6788,73.77,-0.2161,0.0094,0.2255,0.125819,27.978,-434.014586,-434.006837,-434.005893,-434.047347,9
128554,COC1=CC(=N)C=NN1,5.5337,79.78,-0.1974,-0.028,0.1694,0.125565,30.348,-434.058982,-434.05065,-434.049706,-434.093013,9
128555,COC1=CC(=N)C=NO1,2.7557,76.35,-0.2213,-0.0519,0.1694,0.112422,29.164,-453.913232,-453.90517,-453.904226,-453.946453,9
128556,COC1=CC(=N)N=NN1,6.6947,76.09,-0.2113,-0.0533,0.158,0.112735,29.827,-450.085471,-450.077099,-450.076155,-450.11971,9
128557,COC1=CC(=N)N=NO1,1.9927,67.9,-0.2512,-0.0247,0.2265,0.094068,34.828,-470.060025,-470.048345,-470.047401,-470.102123,9
128558,COC1=CC(=N)NN=C1,1.8486,77.82,-0.2057,-0.0411,0.1647,0.126233,29.793,-434.071283,-434.063403,-434.062459,-434.103757,9
128559,COC1=CC(=N)NN=N1,1.8268,76.0,-0.2206,-0.0693,0.1513,0.11354,29.092,-450.099501,-450.091564,-450.09062,-450.132299,9
128560,COC1=CC(=N)ON=C1,4.1769,73.96,-0.23,-0.0622,0.1677,0.112577,29.106,-453.919705,-453.911854,-453.910909,-453.952318,9
128561,COC1=CC(=N)ON=N1,3.2059,72.69,-0.2405,-0.0942,0.1463,0.099433,28.915,-469.952215,-469.944132,-469.943188,-469.985421,9
128562,COc1cc(n[nH]1)C#C,3.782,78.83,-0.2196,0.0004,0.22,0.112366,30.916,-416.780407,-416.771946,-416.771002,-416.81373,9
128563,COc1cc(n[nH]1)C#N,7.6926,72.45,-0.2421,-0.0238,0.2183,0.102249,28.633,-432.885839,-432.877805,-432.876861,-432.918923,9
128564,COc1cc(no1)C#C,2.4057,75.12,-0.236,-0.027,0.209,0.09945,29.68,-436.637334,-436.629057,-436.628113,-436.670593,9
128565,COc1cc(no1)C#N,5.9124,69.02,-0.2577,-0.0528,0.2049,0.089093,27.62,-452.739295,-452.73138,-452.730436,-452.772348,9
128566,COc1cc(=O)cno1,4.3669,70.03,-0.244,-0.0602,0.1839,0.100066,28.296,-473.811067,-473.803174,-473.802229,-473.843995,9
128567,COC1=CC(=O)N=NO1,2.5261,61.74,-0.2607,-0.0539,0.2069,0.082378,33.568,-489.960319,-489.948747,-489.947802,-490.00376,9
128568,COc1cc(=O)[nH]nc1,3.5352,71.96,-0.235,-0.0494,0.1856,0.114378,28.47,-453.979423,-453.971792,-453.970847,-454.01173,9
128569,COC1=CC(=O)NN=N1,2.7441,69.8,-0.2495,-0.077,0.1725,0.101673,27.803,-470.007587,-469.999902,-469.998958,-470.040152,9
128570,COc1cc(=O)onc1,6.1475,68.1,-0.2607,-0.0725,0.1883,0.100514,28.049,-473.82243,-473.814771,-473.813827,-473.854883,9
128571,COC1=CC(=O)ON=N1,5.0851,66.45,-0.27,-0.1029,0.1671,0.087483,27.775,-489.854555,-489.846715,-489.84577,-489.887446,9
128572,Cc1cc(n(n1)C)OC,2.7563,80.57,-0.208,0.0441,0.2521,0.158695,34.138,-419.228473,-419.218652,-419.217708,-419.26392,9
128573,COc1cc(n[nH]1)C=O,6.2486,72.25,-0.2321,-0.0438,0.1883,0.112814,29.361,-453.956805,-453.948494,-453.94755,-453.990348,9
128574,COc1cc(no1)C=O,5.0527,68.15,-0.2462,-0.0688,0.1774,0.099469,28.505,-473.810615,-473.802326,-473.801382,-473.844334,9
128575,COc1cc(n[nH]1)CO,2.2931,72.74,-0.2105,0.0377,0.2482,0.136017,32.401,-455.140989,-455.131808,-455.130864,-455.175783,9
128576,COc1cc(no1)CO,1.3425,69.43,-0.2255,0.0088,0.2343,0.123172,31.154,-475.000678,-474.991731,-474.990787,-475.03526,9
128577,Cn1c(cc(n1)N)OC,2.5982,77.15,-0.1882,0.0521,0.2403,0.148094,33.815,-435.277028,-435.267454,-435.26651,-435.312425,9
128578,Cn1c(cc(n1)O)OC,2.427,72.63,-0.2028,0.0463,0.2491,0.13587,32.517,-455.157678,-455.148466,-455.147522,-455.192518,9
128579,COc1cc(n[nH]1)OC,3.0754,72.74,-0.2089,0.0508,0.2597,0.135675,32.324,-455.142322,-455.133064,-455.13212,-455.17686,9
128580,COc1cc(on1)OC,1.0636,69.66,-0.2267,0.0232,0.2499,0.123261,30.725,-475.00256,-474.99377,-474.992825,-475.036616,9
128581,COc1ccnn1C=O,6.1299,71.43,-0.2384,-0.0374,0.201,0.113098,28.687,-453.966383,-453.958307,-453.957363,-453.999503,9
128582,COC1=CC=NNC1=N,2.4211,78.33,-0.2011,-0.0347,0.1665,0.126397,29.616,-434.067671,-434.059834,-434.05889,-434.100089,9
128583,COc1ccn[nH]c1=O,4.0583,72.67,-0.2243,-0.0441,0.1802,0.11456,28.323,-453.975162,-453.967553,-453.966609,-454.00742,9
128584,COC1=CC=NOC1=N,4.5545,74.35,-0.2288,-0.057,0.1718,0.112675,28.971,-453.916611,-453.908766,-453.907822,-453.949241,9
128585,COc1ccnoc1=O,6.4164,68.78,-0.2513,-0.0689,0.1824,0.100583,27.956,-473.817654,-473.809995,-473.809051,-473.850092,9
128586,Cc1c(cn(n1)C)OC,2.9035,81.16,-0.2,0.0309,0.2309,0.158552,34.142,-419.22215,-419.212365,-419.211421,-419.257446,9
128587,Cn1cc(c(n1)N)OC,2.6149,77.93,-0.1805,0.0369,0.2174,0.14795,33.898,-435.268895,-435.259401,-435.258457,-435.303425,9
128588,Cn1cc(c(n1)O)OC,2.996,73.58,-0.1927,0.0304,0.2231,0.135659,32.605,-455.146099,-455.136958,-455.136014,-455.180299,9
128589,COc1cnn(c1)C=O,4.4089,73.58,-0.2318,-0.0475,0.1843,0.112853,28.743,-453.960309,-453.95222,-453.951276,-453.993505,9
128590,COc1cn(nn1)C=O,4.1997,69.05,-0.2431,-0.0707,0.1724,0.100386,28.067,-469.998557,-469.990467,-469.989522,-470.03185,9
128591,Cc1ncc(nn1)OC,1.572,76.11,-0.2316,-0.0642,0.1674,0.124061,29.896,-434.08408,-434.07569,-434.074745,-434.117481,9
128592,COc1cnc(nn1)N,1.1025,73.58,-0.2203,-0.0592,0.1612,0.113693,29.594,-450.142546,-450.134555,-450.133611,-450.175145,9
128593,COc1cnc(nn1)O,2.8195,68.37,-0.2398,-0.072,0.1679,0.101588,27.844,-470.018312,-470.010708,-470.009764,-470.050688,9
128594,COc1cnnn1C=O,6.792,67.18,-0.2552,-0.0605,0.1947,0.100564,28.013,-469.996139,-469.988083,-469.987139,-470.029336,9
128595,COC1=CN=NNC1=N,1.2827,74.69,-0.2236,-0.0539,0.1698,0.113971,28.821,-450.091693,-450.08394,-450.082996,-450.124112,9
128596,COc1cnn[nH]c1=O,2.8211,69.12,-0.2468,-0.0635,0.1833,0.102024,27.608,-469.99756,-469.990008,-469.989064,-470.029849,9
128597,COC1=CN=NOC1=N,4.0993,71.28,-0.2501,-0.0797,0.1704,0.099763,28.877,-469.948783,-469.940806,-469.939861,-469.981619,9
128598,COc1cnnoc1=O,5.869,65.68,-0.2745,-0.091,0.1835,0.087612,27.895,-489.848332,-489.840525,-489.839581,-489.880963,9
128599,COc1c[nH]nc1C#C,3.9072,77.88,-0.2134,-0.0036,0.2098,0.112547,30.846,-416.778295,-416.76992,-416.768976,-416.811421,9
128600,COc1c[nH]nc1C#N,7.5513,71.71,-0.2392,-0.0272,0.212,0.102546,28.475,-432.883731,-432.875799,-432.874855,-432.916641,9
128601,COc1c[nH]nc1C=O,6.7213,71.76,-0.2335,-0.0426,0.1909,0.113139,29.24,-453.955584,-453.947375,-453.94643,-453.988849,9
128602,COc1c[nH]nc1CO,4.1063,71.74,-0.2139,0.0178,0.2316,0.136585,32.111,-455.140812,-455.131787,-455.130843,-455.175646,9
128603,COc1c[nH]nc1OC,2.5907,72.41,-0.1949,0.0353,0.2303,0.13579,32.307,-455.135558,-455.126361,-455.125417,-455.169885,9
128604,COC1=CNN=CC1=N,4.5398,79.54,-0.1934,-0.023,0.1705,0.126258,29.936,-434.055475,-434.047522,-434.046578,-434.088006,9
128605,COC1=CNN=NC1=N,6.1421,75.6,-0.2107,-0.0433,0.1675,0.11364,29.268,-450.082603,-450.074691,-450.073747,-450.115305,9
128606,COc1conc1C#C,3.8677,73.27,-0.2392,-0.0352,0.204,0.099526,29.585,-436.625439,-436.617294,-436.61635,-436.658477,9
128607,COc1conc1C#N,6.2177,67.44,-0.2613,-0.0611,0.2002,0.089249,27.473,-452.72697,-452.719195,-452.71825,-452.759828,9
128608,COc1conc1C=O,6.2539,66.85,-0.2529,-0.0723,0.1805,0.099721,28.355,-473.799169,-473.791034,-473.79009,-473.832564,9
128609,COc1conc1CO,4.4501,67.52,-0.2382,-0.0107,0.2275,0.123303,31.049,-474.991176,-474.982322,-474.981378,-475.025471,9
128610,COc1conc1OC,2.2819,68.45,-0.2259,0.0066,0.2326,0.123379,30.62,-474.987192,-474.978535,-474.977591,-475.020961,9
128611,COC1=CON=CC1=N,1.9221,74.69,-0.2238,-0.0526,0.1712,0.112896,28.845,-453.899408,-453.891644,-453.8907,-453.931908,9
128612,COc1concc1=O,3.8227,69.04,-0.2437,-0.0666,0.1771,0.100495,28.008,-473.794837,-473.787177,-473.786233,-473.827284,9
128613,COC1=CON=NC1=N,3.5366,71.84,-0.2342,-0.0754,0.1587,0.099685,28.846,-469.934569,-469.926672,-469.925728,-469.967375,9
128614,COc1connc1=O,5.268,66.63,-0.2512,-0.0892,0.162,0.08662,28.604,-489.828889,-489.820885,-489.819941,-489.861815,9
128615,COC1=NC(=N)C=NN1,4.3006,72.82,-0.2274,-0.0381,0.1893,0.114596,28.907,-450.138026,-450.130019,-450.129075,-450.171012,9
128616,COC1=NC(=N)C=NO1,2.8201,68.94,-0.2601,-0.06,0.2001,0.101298,27.833,-469.9863,-469.978517,-469.977573,-470.019095,9
128617,COC1=NC(=N)N=NN1,4.7027,69.4,-0.2497,-0.0666,0.1832,0.101897,28.162,-466.159782,-466.151909,-466.150965,-466.192776,9
128618,COC1=NC(=N)N=NO1,2.9937,62.77,-0.2724,-0.0332,0.2392,0.082554,34.138,-486.129729,-486.118129,-486.117185,-486.171835,9
128619,COC1=NC(=N)NN=C1,2.7746,73.4,-0.2215,-0.0592,0.1623,0.114729,28.652,-450.139252,-450.131442,-450.130497,-450.171911,9
128620,COC1=NC(=N)NN=N1,1.8387,69.27,-0.2486,-0.0802,0.1684,0.102514,27.654,-466.167226,-466.159572,-466.158628,-466.199776,9
128621,COC1=NC(=N)ON=C1,3.7073,69.58,-0.2514,-0.0806,0.1708,0.100726,28.158,-469.980962,-469.973124,-469.97218,-470.01395,9
128622,COC1=NC(=N)ON=N1,2.3902,65.92,-0.2709,-0.1057,0.1652,0.088078,27.677,-486.013235,-486.005395,-486.004451,-486.046408,9
128623,COc1nc(no1)C#C,2.0564,69.97,-0.2604,-0.0392,0.2212,0.088106,28.353,-452.702158,-452.694114,-452.69317,-452.73516,9
128624,COc1nc(no1)C#N,6.1737,63.97,-0.2897,-0.0664,0.2232,0.077661,26.368,-468.801506,-468.793808,-468.792864,-468.834319,9
128625,COc1nc(=O)cno1,2.533,63.38,-0.2645,-0.0753,0.1892,0.088791,27.012,-489.879726,-489.87204,-489.871095,-489.912541,9
128626,COC1=NC(=O)N=NO1,3.4777,57.48,-0.291,-0.0267,0.2643,0.071944,31.945,-506.039226,-506.028032,-506.027088,-506.081371,9
128627,COc1cn[nH]c(=O)n1,3.3361,67.9,-0.2564,-0.0677,0.1887,0.102578,27.506,-470.042564,-470.034961,-470.034017,-470.075048,9
128628,COc1nc(=O)[nH]nn1,1.2351,63.89,-0.2638,-0.0899,0.1739,0.090214,26.63,-486.068749,-486.061257,-486.060313,-486.101213,9
128629,COc1cnoc(=O)n1,5.5753,63.91,-0.2784,-0.0906,0.1877,0.088691,27.099,-489.884876,-489.877231,-489.876286,-489.917621,9
128630,COc1nc(=O)onn1,4.368,60.23,-0.2855,-0.1156,0.1699,0.07606,26.591,-505.916082,-505.908442,-505.907497,-505.948957,9
128631,Cc1nc(n(n1)C)OC,2.2299,75.86,-0.224,0.0346,0.2586,0.147564,32.854,-435.301516,-435.291886,-435.290941,-435.336735,9
128632,COc1nc(no1)C=O,4.7165,62.81,-0.2741,-0.0802,0.194,0.08821,27.232,-489.877194,-489.869144,-489.868199,-489.910579,9
128633,COC1=NC(C[NH3+])=N[N-]1,3.8429,71.85,-0.2215,0.0306,0.2522,0.137757,31.611,-451.332612,-451.323737,-451.322793,-451.366698,9
128634,COc1nc(no1)CO,3.4188,64.23,-0.2666,-0.0085,0.2581,0.112262,29.637,-491.071692,-491.063127,-491.062182,-491.105742,9
128635,Cn1c(nc(n1)N)OC,1.9195,72.43,-0.1968,0.045,0.2418,0.137121,32.501,-451.352486,-451.343223,-451.342279,-451.386877,9
128636,Cn1c(nc(n1)O)OC,3.5337,67.9,-0.2142,0.0373,0.2515,0.124777,31.195,-471.229948,-471.220973,-471.220028,-471.264154,9
128637,COc1nc(on1)OC,2.0054,64.8,-0.2498,0.0104,0.2602,0.112122,29.31,-491.071594,-491.063071,-491.062127,-491.105287,9
128638,Cc1cnc(nn1)OC,1.1315,76.06,-0.2321,-0.0656,0.1665,0.124229,29.74,-434.08563,-434.077248,-434.076304,-434.119177,9
128639,COc1ncc(nn1)N,2.3278,73.64,-0.2247,-0.062,0.1627,0.113681,29.462,-450.138924,-450.130958,-450.130014,-450.171483,9
128640,COc1ncc(nn1)O,0.7513,68.51,-0.2429,-0.0715,0.1714,0.101611,27.81,-470.019427,-470.011861,-470.010917,-470.051703,9
128641,COc1ncnn1C=O,4.6358,66.6,-0.2618,-0.0495,0.2124,0.101774,27.474,-470.035081,-470.027116,-470.026172,-470.068228,9
128642,COC1=NC=NNC1=N,0.8108,73.84,-0.2179,-0.0472,0.1707,0.114686,28.696,-450.130461,-450.122646,-450.121702,-450.163031,9
128643,COc1c(=O)[nH]ncn1,2.3241,68.31,-0.2414,-0.0583,0.1832,0.102845,27.439,-470.035801,-470.028216,-470.027271,-470.068184,9
128644,COC1=NC=NOC1=N,2.7591,69.63,-0.2505,-0.071,0.1795,0.101052,27.979,-469.979186,-469.97137,-469.970425,-470.012036,9
128645,COc1c(=O)oncn1,4.661,64.23,-0.2701,-0.0848,0.1853,0.08895,27.014,-489.877869,-489.870239,-489.869295,-489.910468,9
128646,COC1=NN(C)C(=N)N1,3.2901,73.54,-0.1808,0.0524,0.2331,0.135863,32.97,-451.331531,-451.321989,-451.321045,-451.366919,9
128647,COC1=NN(C)C(=N)O1,2.9202,69.85,-0.1991,0.0379,0.237,0.123632,31.242,-471.207345,-471.198179,-471.197235,-471.243533,9
128648,Cn1c(=O)[nH]c(n1)OC,3.4579,68.17,-0.2065,0.0463,0.2528,0.124665,31.237,-471.244427,-471.235479,-471.234535,-471.278449,9
128649,Cn1c(=O)oc(n1)OC,4.1724,64.52,-0.2258,0.0316,0.2573,0.11227,29.764,-491.117305,-491.108658,-491.107713,-491.151139,9
128650,Cc1cc(nn1C)OC,2.2549,80.64,-0.2041,0.0322,0.2363,0.158826,34.012,-419.230888,-419.221186,-419.220242,-419.265924,9
128651,Cc1nc(nn1C)OC,3.4287,75.85,-0.2207,0.0186,0.2393,0.147558,32.721,-435.298754,-435.289217,-435.288273,-435.333863,9
128652,Cn1c(cc(n1)OC)N,2.6846,76.96,-0.198,0.045,0.243,0.148109,33.759,-435.27742,-435.267957,-435.267013,-435.31178,9
128653,Cn1c(nc(n1)OC)N,3.7632,72.38,-0.2034,0.0339,0.2373,0.136958,32.43,-451.348158,-451.338905,-451.33796,-451.382504,9
128654,Cn1c(cc(n1)OC)O,1.8212,72.62,-0.204,0.05,0.2541,0.135369,32.892,-455.156336,-455.146865,-455.145921,-455.192396,9
128655,Cn1c(nc(n1)OC)O,2.763,68.26,-0.2129,0.0369,0.2498,0.124717,31.168,-471.228514,-471.219568,-471.218624,-471.262665,9
128656,Cc1cn(nc1OC)C,1.7538,80.98,-0.2015,0.0354,0.2369,0.158724,34.048,-419.229513,-419.21959,-419.218646,-419.265918,9
128657,Cn1cc(c(n1)OC)N,1.5723,77.74,-0.1806,0.0349,0.2156,0.147961,33.889,-435.270993,-435.261318,-435.260374,-435.305914,9
128658,Cn1cc(c(n1)OC)O,1.1115,73.33,-0.1924,0.0315,0.2239,0.135567,32.858,-455.148349,-455.139013,-455.138069,-455.182805,9
128659,Cc1c(nn(n1)C)OC,1.0882,77.29,-0.2148,0.0107,0.2255,0.147122,32.919,-435.274613,-435.264895,-435.263951,-435.3105,9
128660,Cn1nc(c(n1)OC)N,1.1391,74.28,-0.1918,0.0148,0.2066,0.136462,32.747,-451.320164,-451.310801,-451.309857,-451.35465,9
128661,Cn1nc(c(n1)OC)O,1.5076,70.0,-0.2052,0.0077,0.213,0.124081,31.504,-471.196078,-471.187043,-471.186099,-471.230282,9
128662,COc1ccn(n1)C=O,3.1734,73.19,-0.2421,-0.04,0.2021,0.113159,28.603,-453.974553,-453.966579,-453.965635,-454.007515,9
128663,COc1ncn(n1)C=O,4.152,69.01,-0.2527,-0.0597,0.1931,0.101511,27.474,-470.032048,-470.02411,-470.023166,-470.06523,9
128664,COc1cnn(n1)C=O,4.304,69.46,-0.2566,-0.0607,0.1959,0.101402,27.53,-470.01248,-470.004608,-470.003663,-470.045433,9
128665,COc1nnn(n1)C=O,3.0524,65.01,-0.274,-0.0874,0.1866,0.088957,26.78,-486.046627,-486.038754,-486.03781,-486.079704,9
128666,COc1cc2n(n1)CC2,2.2191,77.53,-0.2075,0.0309,0.2385,0.13768,28.964,-417.98406,-417.976153,-417.975209,-418.016937,9
128667,COc1nc2n(n1)CC2,3.2702,72.61,-0.2251,0.0157,0.2408,0.126253,27.754,-434.045243,-434.037536,-434.036592,-434.077941,9
128668,COc1nnc(o1)OC,0.804,64.39,-0.2305,0.0303,0.2608,0.112162,29.385,-491.079315,-491.070723,-491.069779,-491.113126,9
128669,COc1cc([nH]n1)C#C,1.3236,80.2,-0.2212,-0.0191,0.2021,0.112611,30.861,-416.790814,-416.782362,-416.781418,-416.823941,9
128670,COc1cc([nH]n1)C#N,3.2645,73.7,-0.2426,-0.044,0.1987,0.102386,28.667,-432.893439,-432.885382,-432.884437,-432.926378,9
128671,COC1=NNC(=N)C=C1,2.788,78.37,-0.1999,-0.048,0.1519,0.125945,30.049,-434.074565,-434.06655,-434.065606,-434.107233,9
128672,COC1=NNC(=N)C=N1,1.2506,74.62,-0.2107,-0.0742,0.1365,0.114209,28.973,-450.12251,-450.114648,-450.113704,-450.155188,9
128673,COC1=NNC(=N)N1C,2.3444,72.57,-0.1901,0.0507,0.2408,0.13655,32.486,-451.332204,-451.322898,-451.321954,-451.367275,9
128674,COC1=NNC(=N)N=C1,3.6318,74.3,-0.2099,-0.0737,0.1362,0.114086,29.071,-450.123725,-450.115749,-450.114805,-450.156844,9
128675,COc1ccc(=O)[nH]n1,3.5637,72.33,-0.2233,-0.0587,0.1647,0.114108,28.688,-453.98129,-453.973551,-453.972606,-454.013739,9
128676,COc1ncc(=O)[nH]n1,2.9906,68.52,-0.2367,-0.0823,0.1544,0.102242,27.699,-470.026013,-470.018423,-470.017479,-470.058387,9
128677,Cn1c(=O)[nH]nc1OC,3.4812,67.25,-0.2101,0.0472,0.2572,0.124612,31.4,-471.243826,-471.234652,-471.233708,-471.278222,9
128678,Cc1c([nH]nc1OC)C,1.9584,80.02,-0.2054,0.0366,0.2419,0.158471,34.931,-419.237328,-419.227198,-419.226254,-419.273403,9
128679,Cc1c(c(n[nH]1)OC)N,1.0627,76.27,-0.2009,0.0364,0.2373,0.147842,34.529,-435.280023,-435.270141,-435.269197,-435.315131,9
128680,Cc1c(c(n[nH]1)OC)O,0.8421,72.77,-0.1941,0.0345,0.2286,0.135006,33.973,-455.157426,-455.147575,-455.14663,-455.192659,9
128681,COc1cc([nH]n1)C=O,1.6842,73.54,-0.2333,-0.0651,0.1682,0.113237,29.179,-453.971704,-453.963487,-453.962543,-454.004899,9
128682,COc1cc([nH]n1)CO,2.977,72.6,-0.2099,0.0287,0.2386,0.136443,32.132,-455.150632,-455.141578,-455.140634,-455.184974,9
128683,Cc1c([nH]nc1OC)N,2.4221,76.44,-0.1987,0.0454,0.2441,0.147759,34.703,-435.283015,-435.273195,-435.272251,-435.317724,9
128684,COc1c(c([nH]n1)N)N,1.3699,72.51,-0.1967,0.0491,0.2458,0.137521,33.973,-451.32711,-451.317714,-451.31677,-451.360987,9
128685,COc1c(c([nH]n1)N)O,0.776,68.91,-0.191,0.0402,0.2312,0.124251,33.637,-471.201682,-471.19205,-471.191105,-471.236185,9
128686,Cc1c([nH]nc1OC)O,1.654,71.8,-0.2072,0.0481,0.2553,0.135067,33.778,-455.161374,-455.15165,-455.150706,-455.196517,9
128687,COc1c(c([nH]n1)O)N,0.9299,67.85,-0.2077,0.0552,0.2629,0.125358,32.569,-471.206758,-471.197766,-471.196821,-471.240289,9
128688,COc1c(c([nH]n1)O)O,0.5801,64.32,-0.1938,0.0497,0.2436,0.111334,32.96,-491.079244,-491.069553,-491.068609,-491.114361,9
128689,COc1c(c[nH]n1)C#C,2.1499,77.71,-0.2128,0.0034,0.2162,0.112692,30.949,-416.790526,-416.78209,-416.781146,-416.823663,9
128690,COc1c(c[nH]n1)C#N,5.491,71.57,-0.243,-0.0194,0.2236,0.102805,28.459,-432.897182,-432.889224,-432.88828,-432.930086,9
128691,COc1c(c[nH]n1)C=O,3.7955,71.42,-0.2393,-0.0378,0.2015,0.113532,29.129,-453.971712,-453.963506,-453.962562,-454.004925,9
128692,COc1c(c[nH]n1)CO,0.7536,71.48,-0.2094,0.0369,0.2462,0.136255,32.367,-455.147852,-455.138609,-455.137665,-455.182986,9
128693,COC1=NNC=CC1=N,4.5493,78.93,-0.1961,-0.014,0.1822,0.126233,30.048,-434.068241,-434.060225,-434.059281,-434.100824,9
128694,COC1=NNC=NC1=N,4.8217,73.86,-0.2185,-0.0244,0.1942,0.114708,28.824,-450.128272,-450.120412,-450.119468,-450.160932,9
128695,COc1c(n[nH]n1)C#C,1.8558,73.91,-0.2274,-0.022,0.2054,0.101188,29.568,-432.828119,-432.819911,-432.818967,-432.861162,9
128696,COc1c(n[nH]n1)C#N,5.5195,67.86,-0.2585,-0.0465,0.212,0.091074,27.266,-448.93158,-448.923805,-448.92286,-448.964404,9
128697,COc1c(n[nH]n1)C=O,4.7337,67.71,-0.2522,-0.0579,0.1943,0.101699,28.011,-470.004781,-469.996715,-469.995771,-470.037998,9
128698,COc1c(n[nH]n1)CO,2.1238,67.77,-0.2328,-0.0042,0.2286,0.125189,30.888,-471.190569,-471.181698,-471.180754,-471.225217,9
128699,COc1c(n[nH]n1)OC,0.8096,68.56,-0.2087,0.0108,0.2195,0.124111,31.193,-471.184357,-471.175081,-471.174137,-471.219365,9
128700,COC1=NNN=CC1=N,2.7194,75.71,-0.2114,-0.0382,0.1731,0.114305,29.033,-450.098658,-450.090738,-450.089794,-450.131308,9
128701,COc1cc(on1)C#C,1.6591,76.72,-0.247,-0.0421,0.2048,0.099735,29.46,-436.639883,-436.631747,-436.630803,-436.67279,9
128702,COc1cc(on1)C#N,4.3642,70.02,-0.2752,-0.0686,0.2065,0.089333,27.432,-452.739343,-452.731557,-452.730613,-452.772079,9
128703,COC1=NOC(=N)C=C1,3.1695,74.46,-0.231,-0.0677,0.1633,0.112511,29.203,-453.923631,-453.915704,-453.914759,-453.95637,9
128704,COC1=NOC(=N)C=N1,1.6802,70.31,-0.2475,-0.091,0.1565,0.100775,28.127,-469.970235,-469.962459,-469.961515,-470.002962,9
128705,COC1=NOC(=N)N1C,3.7532,69.08,-0.2159,0.0351,0.251,0.12378,31.173,-471.193083,-471.184001,-471.183057,-471.228438,9
128706,COC1=NOC(=N)N=C1,4.5071,70.24,-0.2466,-0.0917,0.1549,0.100402,28.291,-469.966361,-469.958453,-469.957509,-469.999839,9
128707,COc1nc(on1)C#C,0.3094,71.57,-0.2621,-0.0599,0.2022,0.088284,28.161,-452.702078,-452.694137,-452.693193,-452.734877,9
128708,COc1nc(on1)C#N,4.0378,65.26,-0.2893,-0.0885,0.2008,0.077722,26.275,-468.797984,-468.790366,-468.789421,-468.830616,9
128709,COc1ccc(=O)on1,4.8577,68.36,-0.2547,-0.0815,0.1732,0.100381,28.176,-473.823898,-473.816163,-473.815219,-473.856452,9
128710,COc1ncc(=O)on1,3.0547,64.39,-0.2691,-0.107,0.1621,0.088563,27.164,-489.867489,-489.859892,-489.858948,-489.900037,9
128711,Cn1c(noc1=O)OC,5.4704,63.77,-0.2428,0.0238,0.2666,0.112054,29.871,-491.10036,-491.091645,-491.090701,-491.134339,9
128712,COc1cnc(=O)on1,5.7466,64.15,-0.2723,-0.105,0.1673,0.08831,27.282,-489.867917,-489.860213,-489.859269,-489.900893,9
128713,Cc1c(onc1OC)C,2.0483,76.36,-0.2384,0.0102,0.2487,0.145889,33.48,-439.092693,-439.083045,-439.082101,-439.127762,9
128714,Cc1c(c(no1)OC)N,2.387,73.03,-0.2126,0.0105,0.2231,0.135015,33.227,-455.134677,-455.125122,-455.124177,-455.169529,9
128715,COc1cc(on1)C=O,4.104,69.45,-0.2671,-0.0814,0.1857,0.099946,28.192,-473.814704,-473.806639,-473.805695,-473.847864,9
128716,COc1nc(on1)C=O,2.7928,64.26,-0.2802,-0.0991,0.1811,0.088441,27.041,-489.876979,-489.869071,-489.868126,-489.910057,9
128717,COc1nc(on1)CN,1.3315,67.79,-0.248,-0.0124,0.2356,0.124822,30.464,-471.19187,-471.183102,-471.182158,-471.226181,9
128718,COc1cc(on1)CO,1.2517,68.69,-0.2488,-0.0034,0.2454,0.123632,30.858,-475.003462,-474.99473,-474.993786,-475.037561,9
128719,COc1nc(on1)CO,1.5763,64.07,-0.2665,-0.0207,0.2458,0.112013,29.727,-491.071479,-491.062837,-491.061893,-491.105637,9
128720,Cc1c(onc1OC)N,2.5,72.97,-0.2078,0.0295,0.2373,0.135114,33.347,-455.142051,-455.132608,-455.131663,-455.176626,9
128721,COc1c(c(on1)N)N,2.3059,69.33,-0.2066,0.0311,0.2377,0.124734,32.698,-471.185243,-471.176248,-471.175304,-471.218763,9
128722,CN=c1oc(no1)OC,2.7403,67.11,-0.2362,0.0234,0.2597,0.110971,30.022,-491.056274,-491.047389,-491.046445,-491.090998,9
128723,COc1c(con1)C#C,1.1683,73.16,-0.2408,-0.024,0.2168,0.099841,29.572,-436.639503,-436.631357,-436.630413,-436.672476,9
128724,COc1c(con1)C#N,2.6855,67.32,-0.2779,-0.0485,0.2295,0.089689,27.336,-452.743217,-452.735465,-452.734521,-452.776011,9
128725,COc1c(con1)C=O,2.3281,66.69,-0.261,-0.0619,0.1991,0.100301,28.131,-473.817919,-473.809852,-473.808908,-473.85112,9
128726,COc1c(con1)CO,3.1651,67.58,-0.246,0.0064,0.2525,0.123522,30.957,-474.999053,-474.990166,-474.989222,-475.033551,9
128727,COC1=NOC=CC1=N,1.8423,73.83,-0.2322,-0.0418,0.1904,0.113054,28.845,-453.913283,-453.905499,-453.904555,-453.945781,9
128728,COc1c(=O)ccon1,2.4787,68.29,-0.2502,-0.0579,0.1923,0.100686,28.01,-473.808836,-473.801159,-473.800215,-473.84127,9
128729,COC1=NOC=NC1=N,1.7044,69.01,-0.2555,-0.0507,0.2048,0.101466,27.773,-469.975748,-469.968065,-469.967121,-470.008366,9
128730,COc1c(=O)ncon1,3.5019,63.47,-0.2647,-0.0688,0.1959,0.08899,26.96,-489.868418,-489.860836,-489.859892,-489.901009,9
128731,COc1c(non1)C#C,3.5187,69.58,-0.2637,-0.0583,0.2054,0.087695,28.56,-452.659232,-452.651243,-452.650299,-452.692147,9
128732,COc1c(non1)C#N,4.1214,63.88,-0.2944,-0.0855,0.2089,0.077255,26.562,-468.758382,-468.750731,-468.749787,-468.791136,9
128733,COc1c(non1)C=O,4.8394,63.04,-0.2778,-0.092,0.1859,0.087748,27.439,-489.832024,-489.823999,-489.823055,-489.865349,9
128734,COc1c(non1)CN,4.3388,67.26,-0.2503,-0.0309,0.2194,0.124264,30.832,-471.145526,-471.136738,-471.135794,-471.179643,9
128735,COc1c(non1)CO,2.0465,64.08,-0.2673,-0.0389,0.2284,0.111751,29.91,-491.024456,-491.01585,-491.014906,-491.058663,9
128736,COc1c(non1)OC,2.6982,64.97,-0.2491,-0.0226,0.2265,0.111376,29.757,-491.020248,-491.011682,-491.010738,-491.053965,9
128737,COC1=NON=CC1=N,1.0057,71.02,-0.2525,-0.0736,0.1789,0.100357,28.269,-469.923926,-469.916171,-469.915227,-469.9565,9
128738,COc1c(=O)cnon1,1.6814,65.55,-0.2641,-0.0917,0.1723,0.087943,27.456,-489.815499,-489.807853,-489.806909,-489.847999,9
128739,COC1=NON=NC1=N,2.0856,67.45,-0.2689,-0.0908,0.1781,0.087543,27.971,-485.958089,-485.95026,-485.949316,-485.991047,9
128740,COc1c(=O)nnon1,3.7065,61.99,-0.2689,-0.1097,0.1591,0.074911,27.299,-505.846711,-505.83895,-505.838006,-505.879667,9
128741,COC1CN2N=CC=C12,2.9558,75.98,-0.2418,0.0227,0.2645,0.137707,28.48,-417.974915,-417.967097,-417.966152,-418.007906,9
128742,COC1CN2N=CN=C12,3.0002,71.16,-0.2593,0.0103,0.2697,0.126158,27.396,-434.032804,-434.0251,-434.024156,-434.065812,9
128743,COC1CN2N=NC=C12,5.0149,71.89,-0.2579,0.003,0.2609,0.125571,27.616,-434.008798,-434.001119,-434.000175,-434.041641,9
128744,COC=Nc1ccn[nH]1,4.6258,81.64,-0.2127,-0.023,0.1897,0.125163,29.809,-434.080565,-434.07187,-434.070926,-434.116106,9
128745,COC=Nc1ccno1,2.8058,79.35,-0.2283,-0.0425,0.1857,0.112098,28.76,-453.934928,-453.926464,-453.92552,-453.96984,9
128746,COC=Nc1cnn[nH]1,6.125,76.56,-0.2295,-0.0341,0.1955,0.113148,28.764,-450.115401,-450.10692,-450.105976,-450.150207,9
128747,COC=Nc1cnno1,5.2897,75.46,-0.2442,-0.0597,0.1845,0.099491,28.349,-469.975843,-469.967355,-469.966411,-470.011266,9
128748,COC=Nc1c[nH]nc1,1.63,79.75,-0.2091,-0.0017,0.2074,0.125109,29.928,-434.074089,-434.065442,-434.064498,-434.108926,9
128749,COC=Nc1c[nH]nn1,0.791,76.43,-0.221,-0.0115,0.2095,0.113169,28.832,-450.117452,-450.108983,-450.108039,-450.152319,9
128750,COC=Nc1cnoc1,5.2695,74.16,-0.2312,-0.0211,0.2101,0.112,28.806,-453.922794,-453.914391,-453.913447,-453.957296,9
128751,COC=Nc1conn1,3.3031,73.11,-0.2366,-0.0371,0.1995,0.099524,28.315,-469.972198,-469.963803,-469.962859,-470.006981,9
128752,COC=Nc1ncno1,5.5832,72.31,-0.2542,-0.0537,0.2006,0.100811,27.403,-470.00023,-469.991862,-469.990917,-470.036633,9
128753,COC=Nc1cc[nH]n1,2.8125,79.32,-0.213,-0.0051,0.2079,0.12517,29.941,-434.079978,-434.071378,-434.070434,-434.114514,9
128754,COC=Nc1cn[nH]n1,3.5117,75.31,-0.2284,-0.0233,0.2051,0.113741,28.618,-450.12137,-450.112904,-450.11196,-450.156238,9
128755,COC=Nc1ccon1,2.4845,74.33,-0.2431,-0.0247,0.2184,0.112199,28.732,-453.930432,-453.922066,-453.921122,-453.964871,9
128756,COC=Nc1ncon1,3.2396,69.67,-0.2565,-0.035,0.2215,0.100841,27.452,-469.994146,-469.985984,-469.98504,-470.028392,9
128757,COC=Nc1cnon1,4.7612,70.68,-0.2585,-0.0497,0.2088,0.100079,27.831,-469.95437,-469.946096,-469.945151,-469.988911,9
128758,COC=Nc1nnon1,5.7164,67.03,-0.272,-0.0683,0.2037,0.087693,27.17,-485.997542,-485.989373,-485.988428,-486.031843,9
128759,Cc1cn[nH]c1COC,3.5591,79.37,-0.2224,0.0285,0.251,0.159625,33.095,-419.222007,-419.212508,-419.211563,-419.257526,9
128760,Cc1cnoc1COC,3.4015,75.84,-0.2437,-0.0066,0.2371,0.146551,32.122,-439.07234,-439.063081,-439.062137,-439.107572,9
128761,Cc1c([nH]nn1)COC,5.4754,75.54,-0.2376,0.0085,0.2461,0.147389,32.15,-435.261298,-435.251894,-435.250949,-435.297185,9
128762,Cc1c(onn1)COC,4.655,72.35,-0.255,-0.0306,0.2244,0.133783,31.766,-455.116993,-455.107655,-455.106711,-455.152858,9
128763,Cc1c(cn[nH]1)COC,2.5381,79.32,-0.2264,0.0238,0.2502,0.159747,33.101,-419.222391,-419.212981,-419.212037,-419.257464,9
128764,Cc1c(nn[nH]1)COC,4.1012,75.54,-0.2411,0.0035,0.2446,0.147693,32.115,-435.261093,-435.251881,-435.250937,-435.295989,9
128765,Cc1c(cno1)COC,3.9748,76.06,-0.2482,-0.0055,0.2427,0.146302,32.158,-439.074842,-439.065511,-439.064567,-439.110693,9
128766,Cc1c(nno1)COC,4.2979,72.15,-0.2569,-0.0319,0.225,0.134106,31.591,-455.119236,-455.110092,-455.109148,-455.154136,9
128767,COCc1c(cn[nH]1)N,3.5067,76.45,-0.1924,0.0285,0.221,0.148651,33.017,-435.264566,-435.255175,-435.254231,-435.299791,9
128768,COCc1c(cno1)N,3.8288,72.7,-0.207,-0.0027,0.2043,0.136013,31.72,-455.117803,-455.108906,-455.107962,-455.152118,9
128769,COCc1c(nn[nH]1)N,5.0851,72.52,-0.2078,0.0089,0.2167,0.13682,31.791,-451.307598,-451.298491,-451.297547,-451.342738,9
128770,COCc1c(nno1)N,4.9773,69.3,-0.2168,-0.0293,0.1875,0.123516,31.143,-471.164249,-471.155405,-471.15446,-471.198625,9
128771,COCc1cn[nH]c1N,3.0396,75.84,-0.1961,0.0406,0.2366,0.149198,32.815,-435.270495,-435.261445,-435.260501,-435.304592,9
128772,COCc1c([nH]nn1)N,4.6479,72.24,-0.2108,0.0171,0.2279,0.137001,31.861,-451.308683,-451.299791,-451.298847,-451.342794,9
128773,COCc1cnoc1N,4.3278,72.49,-0.2091,0.0142,0.2233,0.136113,31.702,-455.128374,-455.119594,-455.11865,-455.162313,9
128774,COCc1c(onn1)N,5.0737,69.64,-0.2224,-0.0137,0.2087,0.123235,31.65,-471.173581,-471.164711,-471.163767,-471.207591,9
128775,COCc1c(cn[nH]1)O,2.2105,72.28,-0.2066,0.0255,0.2321,0.136221,32.028,-455.142219,-455.133084,-455.13214,-455.177172,9
128776,COCc1c(nn[nH]1)O,4.0921,68.56,-0.2226,0.0022,0.2248,0.124603,30.57,-471.187578,-471.178841,-471.177897,-471.222233,9
128777,Cc1cc([nH]n1)COC,1.9959,79.05,-0.2343,0.0217,0.256,0.159734,33.19,-419.225284,-419.215899,-419.214955,-419.260427,9
128778,Cc1cc(on1)COC,2.9015,76.44,-0.2473,0.0001,0.2474,0.146193,32.338,-439.077069,-439.067755,-439.066811,-439.112288,9
128779,COCc1cc(n[nH]1)N,2.8176,76.82,-0.1962,0.0338,0.23,0.148817,33.05,-435.273743,-435.264539,-435.263594,-435.308392,9
128780,COCc1cc(no1)N,2.8901,72.87,-0.2259,0.0084,0.2343,0.135624,32.021,-455.126344,-455.117336,-455.116392,-455.161049,9
128781,COCc1cc(n[nH]1)O,1.6613,71.05,-0.2189,0.0196,0.2385,0.136849,31.677,-455.153802,-455.145064,-455.14412,-455.187903,9
128782,COCc1cc(no1)O,2.1992,68.65,-0.2468,0.0001,0.2469,0.123379,30.574,-475.004801,-474.99613,-474.995186,-475.039314,9
128783,Cn1c(ccn1)COC,3.1677,79.97,-0.2355,0.0163,0.2517,0.15982,32.512,-419.21619,-419.206945,-419.206001,-419.250925,9
128784,Cn1cc(cn1)COC,1.8624,80.34,-0.2262,0.0269,0.2531,0.159383,32.649,-419.214345,-419.204796,-419.203852,-419.250766,9
128785,Cn1cc(nn1)COC,3.5331,76.27,-0.243,0.0062,0.2492,0.147351,31.772,-435.254234,-435.244898,-435.243954,-435.289909,9
128786,COCc1cncnn1,3.0693,73.67,-0.2357,-0.0701,0.1656,0.124715,28.646,-434.059192,-434.050926,-434.049982,-434.093574,9
128787,COCc1cnncn1,4.2013,73.61,-0.2349,-0.0692,0.1657,0.124729,28.618,-434.060338,-434.052108,-434.051163,-434.094359,9
128788,Cn1c(cnn1)COC,5.7617,75.43,-0.2451,0.0064,0.2515,0.147365,31.684,-435.251,-435.241733,-435.240789,-435.286265,9
128789,COCc1cnnnn1,5.7735,69.87,-0.254,-0.0881,0.1659,0.111035,28.583,-450.053941,-450.045574,-450.04463,-450.088209,9
128790,Cc1c(c[nH]n1)COC,1.7415,78.84,-0.2271,0.0337,0.2608,0.159287,33.377,-419.222632,-419.213099,-419.212155,-419.258326,9
128791,COCc1c[nH]nc1N,2.2306,75.93,-0.1964,0.034,0.2304,0.149141,32.941,-435.273937,-435.264919,-435.263975,-435.307957,9
128792,COCc1c[nH]nc1O,1.1249,71.41,-0.2153,0.0326,0.2479,0.136273,31.985,-455.151385,-455.142317,-455.141373,-455.187091,9
128793,Cc1c(con1)COC,3.9654,74.8,-0.2488,0.0004,0.2492,0.146367,32.212,-439.073813,-439.064563,-439.063619,-439.108908,9
128794,COCc1conc1N,4.1486,71.75,-0.2269,0.0054,0.2324,0.136359,31.576,-455.126509,-455.11782,-455.116876,-455.160293,9
128795,COCc1conc1O,2.8043,67.57,-0.2525,0.0012,0.2536,0.123583,30.484,-475.001981,-474.993318,-474.992374,-475.036503,9
128796,Cc1nc([nH]n1)COC,3.1825,75.43,-0.2442,0.0229,0.2671,0.14787,32.115,-435.292671,-435.283265,-435.282321,-435.328733,9
128797,Cc1nc(on1)COC,2.3206,72.26,-0.271,-0.022,0.249,0.134763,31.134,-455.142086,-455.13295,-455.132006,-455.177387,9
128798,COCc1[nH]nc(n1)N,2.7143,71.91,-0.2069,0.027,0.2339,0.13743,31.84,-451.343569,-451.334555,-451.33361,-451.378344,9
128799,COCc1nc(no1)N,2.7505,67.31,-0.2406,-0.0144,0.2262,0.12444,30.827,-471.194654,-471.185927,-471.184982,-471.229303,9
128800,COCc1[nH]nc(n1)O,4.3403,67.44,-0.2291,0.0179,0.247,0.125116,30.429,-471.221123,-471.212394,-471.21145,-471.256028,9
128801,COCc1nc(no1)O,3.3666,63.08,-0.2668,-0.0253,0.2415,0.11213,29.357,-491.069317,-491.060905,-491.059961,-491.103709,9
128802,COCc1nccnn1,1.7616,73.17,-0.2406,-0.0763,0.1643,0.124864,28.59,-434.056205,-434.048013,-434.047069,-434.090571,9
128803,Cn1c(ncn1)COC,2.1766,73.68,-0.2557,0.0013,0.257,0.148865,31.218,-435.280889,-435.271923,-435.270978,-435.315386,9
128804,COCc1ncnnn1,1.8255,68.99,-0.2571,-0.0967,0.1604,0.112261,28.092,-450.080505,-450.072288,-450.071343,-450.114812,9
128805,Cn1ccc(n1)COC,1.5807,80.89,-0.2319,0.0249,0.2569,0.159244,32.741,-419.216535,-419.207002,-419.206058,-419.252854,9
128806,Cn1cnc(n1)COC,2.6745,76.41,-0.2486,0.009,0.2576,0.148111,31.436,-435.278402,-435.269171,-435.268226,-435.313828,9
128807,Cn1ncc(n1)COC,1.1948,76.67,-0.2458,0.0013,0.2471,0.147781,31.51,-435.260237,-435.250842,-435.249898,-435.296807,9
128808,Cn1nc(nn1)COC,2.2111,71.84,-0.2596,-0.0253,0.2343,0.136181,30.498,-451.300196,-451.291188,-451.290244,-451.335384,9
128809,COCc1[nH]c(=O)[nH]n1,4.127,68.2,-0.2213,0.0127,0.234,0.12505,30.619,-471.235114,-471.226404,-471.22546,-471.269424,9
128810,Cc1cc(n[nH]1)COC,1.8971,80.47,-0.2304,0.0262,0.2566,0.159286,33.358,-419.224313,-419.214734,-419.21379,-419.260132,9
128811,Cc1[nH]nc(n1)COC,2.5178,76.03,-0.248,0.0111,0.2592,0.147757,32.113,-435.288405,-435.278948,-435.278004,-435.324945,9
128812,COCc1cc([nH]n1)N,2.3758,76.82,-0.2055,0.0364,0.2418,0.148428,33.264,-435.269562,-435.260207,-435.259263,-435.304578,9
128813,COCc1nc([nH]n1)N,4.2351,71.4,-0.2273,0.0231,0.2503,0.1375,31.958,-451.338642,-451.32969,-451.328746,-451.373068,9
128814,COCc1cc([nH]n1)O,2.042,72.11,-0.2169,0.0374,0.2543,0.135975,32.205,-455.147757,-455.138702,-455.137758,-455.182412,9
128815,Cc1c[nH]nc1COC,1.4967,79.16,-0.2298,0.027,0.2568,0.15955,33.318,-419.221966,-419.212537,-419.211592,-419.256964,9
128816,COCc1c(c[nH]n1)N,1.3867,76.08,-0.1902,0.0299,0.2201,0.149068,33.035,-435.267789,-435.258745,-435.257801,-435.30179,9
128817,COCc1c(c[nH]n1)O,1.4284,70.5,-0.2084,0.021,0.2294,0.137206,31.382,-455.146973,-455.138438,-455.137494,-455.180519,9
128818,Cc1c(n[nH]n1)COC,1.2221,74.9,-0.2501,0.0027,0.2529,0.148048,32.091,-435.266782,-435.25754,-435.256595,-435.301737,9
128819,COCc1c(n[nH]n1)N,1.4651,71.85,-0.2098,0.0081,0.2179,0.137617,31.783,-451.317326,-451.308486,-451.307542,-451.351258,9
128820,COCc1c(n[nH]n1)O,0.9326,68.2,-0.2367,-0.0025,0.2342,0.124813,30.693,-471.191478,-471.182715,-471.181771,-471.226125,9
128821,COCC1=NOC(=N)O1,2.4487,65.06,-0.2584,-0.0239,0.2345,0.111509,29.227,-491.052698,-491.044308,-491.043364,-491.087077,9
128822,COCc1[nH]c(=O)on1,6.6157,64.54,-0.2564,-0.0013,0.2552,0.111548,29.61,-491.084489,-491.075835,-491.074891,-491.119636,9
128823,COCc1noc(=O)o1,5.17,60.91,-0.2856,-0.0172,0.2683,0.099121,28.173,-510.957254,-510.948947,-510.948003,-510.991524,9
128824,Cc1cc(no1)COC,2.5883,76.67,-0.2487,-0.0037,0.245,0.146257,32.283,-439.077986,-439.068681,-439.067737,-439.113223,9
128825,Cc1nc(no1)COC,1.3988,72.12,-0.2621,-0.0197,0.2425,0.134725,31.137,-455.143026,-455.133849,-455.132905,-455.178351,9
128826,COCc1cc(on1)N,2.8724,73.42,-0.2151,0.0138,0.2289,0.135488,32.214,-455.127767,-455.118752,-455.117808,-455.162291,9
128827,COCc1nc(on1)N,2.0566,68.73,-0.2445,0.0018,0.2463,0.124247,30.967,-471.197729,-471.188961,-471.188017,-471.232013,9
128828,Cc1conc1COC,3.0227,74.92,-0.251,-0.0052,0.2458,0.146531,32.194,-439.072925,-439.063707,-439.062763,-439.107774,9
128829,COCc1c(con1)N,3.4845,71.95,-0.2106,-0.0015,0.2091,0.136167,31.761,-455.118542,-455.10978,-455.108836,-455.152368,9
128830,Cc1c(non1)COC,4.4693,71.03,-0.2758,-0.0359,0.2399,0.134392,31.349,-455.101126,-455.092049,-455.091105,-455.135884,9
128831,COCc1c(non1)N,5.079,68.03,-0.2411,-0.0277,0.2134,0.124183,30.804,-471.152745,-471.144165,-471.143221,-471.18648,9
128832,COCCc1ccn[nH]1,2.3463,78.79,-0.2346,0.0238,0.2585,0.160492,32.037,-419.2186,-419.209468,-419.208524,-419.254293,9
128833,COCCc1ccno1,2.6179,75.69,-0.2548,-0.0101,0.2447,0.1473,31.035,-439.071603,-439.062666,-439.061721,-439.106905,9
128834,COCCc1cnn[nH]1,4.5522,74.95,-0.2531,-0.0001,0.253,0.148366,31.032,-435.254513,-435.245528,-435.244584,-435.290001,9
128835,COCCc1cnno1,3.6498,72.2,-0.2684,-0.0377,0.2307,0.134805,30.571,-455.113131,-455.104237,-455.103293,-455.148294,9
128836,COCCc1c[nH]nc1,2.1632,78.43,-0.2364,0.0233,0.2597,0.160459,32.087,-419.216416,-419.207276,-419.206332,-419.252016,9
128837,COCCc1c[nH]nn1,3.8533,75.0,-0.2518,-0.0009,0.2509,0.148331,31.098,-435.255294,-435.246348,-435.245404,-435.290643,9
128838,COCCc1cnoc1,2.8733,74.58,-0.2576,-0.0117,0.2459,0.147366,30.989,-439.066373,-439.057459,-439.056515,-439.10164,9
128839,COCCc1conn1,3.1909,71.45,-0.2626,-0.0399,0.2227,0.134766,30.562,-455.110599,-455.101724,-455.100779,-455.145791,9
128840,COCCc1[nH]ncn1,2.3519,74.41,-0.2581,0.0114,0.2694,0.149197,30.74,-435.283151,-435.274242,-435.273298,-435.318584,9
128841,COCCc1ncno1,2.2484,70.71,-0.2644,-0.0243,0.2401,0.135587,29.965,-455.136956,-455.128072,-455.127128,-455.173736,9
128842,COCCc1cc[nH]n1,2.7019,78.73,-0.2419,0.0239,0.2657,0.160344,32.167,-419.21906,-419.209929,-419.208985,-419.254811,9
128843,COCCc1nc[nH]n1,3.0035,74.49,-0.249,0.009,0.2581,0.149025,30.846,-435.282661,-435.27377,-435.272825,-435.317905,9
128844,COCCc1cn[nH]n1,0.9841,74.49,-0.2557,-0.0044,0.2514,0.148974,30.833,-435.260884,-435.251922,-435.250978,-435.296679,9
128845,COCCc1n[nH]nn1,2.0255,70.8,-0.2586,-0.0272,0.2314,0.136803,29.854,-451.30118,-451.292397,-451.291453,-451.336693,9
128846,COCCc1ccon1,3.1756,74.85,-0.2588,-0.0097,0.2491,0.147285,31.073,-439.069548,-439.060653,-439.059709,-439.104723,9
128847,COCCc1ncon1,1.8467,70.61,-0.2601,-0.0263,0.2338,0.135883,29.879,-455.134939,-455.126208,-455.125264,-455.169997,9
128848,COCCc1cnon1,3.6438,71.03,-0.2688,-0.0449,0.2238,0.135153,30.164,-455.093648,-455.084825,-455.08388,-455.129062,9
128849,COCCc1nnon1,2.666,67.59,-0.2704,-0.0718,0.1986,0.12276,29.556,-471.138398,-471.129655,-471.128711,-471.173637,9
128850,COCCn1cccn1,2.507,78.51,-0.2335,0.0289,0.2624,0.160479,31.422,-419.214999,-419.206141,-419.205197,-419.250424,9
128851,COCCn1ccnn1,4.9661,74.51,-0.2508,0.0068,0.2576,0.148523,30.45,-435.252338,-435.24367,-435.242726,-435.287101,9
128852,COCCn1cncn1,3.8285,73.59,-0.2556,0.014,0.2696,0.149234,30.13,-435.277123,-435.268446,-435.267502,-435.312293,9
128853,COCCn1cnnc1,5.799,73.67,-0.2498,0.0162,0.2661,0.148354,30.661,-435.262978,-435.254038,-435.253094,-435.298467,9
128854,COCCn1cnnn1,6.5279,70.04,-0.276,-0.0083,0.2677,0.136556,29.491,-451.293859,-451.285301,-451.284357,-451.328649,9
128855,COCCn1nccn1,1.2099,75.22,-0.26,-0.0029,0.2571,0.148812,30.33,-435.257035,-435.248174,-435.24723,-435.292743,9
128856,COCCn1ncnn1,3.0254,71.09,-0.2727,-0.0255,0.2472,0.136811,29.374,-451.296152,-451.287457,-451.286513,-451.331372,9
128857,COCCn1nnnn1,4.8003,67.27,-0.2828,-0.0472,0.2356,0.123876,28.796,-467.317175,-467.30848,-467.307536,-467.352893,9
128858,c1cn[nH]c1C#CC#N,3.2907,89.23,-0.2578,-0.0755,0.1823,0.080291,25.997,-394.540463,-394.533178,-394.532234,-394.572991,9
128859,c1cnoc1C#CC#N,4.3862,85.34,-0.2749,-0.0953,0.1796,0.066859,25.058,-414.385587,-414.378456,-414.377512,-414.418046,9
128860,c1c(onn1)C#CC#N,2.0362,80.96,-0.2916,-0.1122,0.1794,0.054436,24.448,-430.423679,-430.416628,-430.415683,-430.456071,9
128861,c1c(cn[nH]1)C#CC#N,6.0252,86.55,-0.2524,-0.0562,0.1961,0.080366,26.018,-394.542656,-394.535374,-394.53443,-394.575198,9
128862,c1c(nn[nH]1)C#CC#N,7.1262,82.34,-0.2667,-0.0681,0.1986,0.06804,25.008,-410.57373,-410.566636,-410.565692,-410.606126,9
128863,c1c(con1)C#CC#N,2.6085,81.45,-0.2721,-0.0763,0.1958,0.06692,25.15,-414.387557,-414.380405,-414.379461,-414.420061,9
128864,c1c(nno1)C#CC#N,3.7243,78.35,-0.2813,-0.0864,0.1949,0.054114,24.854,-430.425526,-430.418378,-430.417434,-430.457982,9
128865,c1nc(on1)C#CC#N,2.7704,78.95,-0.3,-0.1121,0.1879,0.05523,23.939,-430.442218,-430.435242,-430.434297,-430.474594,9
128866,c1c[nH]nc1C#CC#N,7.6552,86.37,-0.2566,-0.0598,0.1967,0.080276,25.993,-394.539946,-394.532694,-394.53175,-394.572437,9
128867,c1[nH]nc(n1)C#CC#N,7.618,80.96,-0.2708,-0.0715,0.1992,0.068598,24.814,-410.596573,-410.589481,-410.588537,-410.628988,9
128868,c1c(n[nH]n1)C#CC#N,5.0359,81.62,-0.2726,-0.0747,0.1979,0.068779,24.704,-410.578662,-410.571603,-410.570659,-410.611047,9
128869,C(#Cc1n[nH]nn1)C#N,5.362,76.84,-0.291,-0.0884,0.2027,0.056318,23.817,-426.611455,-426.604531,-426.603587,-426.643745,9
128870,c1conc1C#CC#N,5.4344,80.74,-0.2848,-0.0849,0.1999,0.066875,25.101,-414.383717,-414.376595,-414.375651,-414.416162,9
128871,c1nc(no1)C#CC#N,4.6417,75.62,-0.2974,-0.097,0.2004,0.055274,23.953,-430.442569,-430.435601,-430.434657,-430.474941,9
128872,c1c(non1)C#CC#N,2.5582,76.82,-0.3009,-0.1048,0.1961,0.05475,24.17,-430.404824,-430.397847,-430.396903,-430.437178,9
128873,C(#Cc1nnon1)C#N,1.5513,72.96,-0.3132,-0.1196,0.1936,0.042087,23.714,-446.443252,-446.436304,-446.43536,-446.475586,9
128874,c1c(c([nH]n1)C#N)C#N,4.6241,71.36,-0.2911,-0.0845,0.2065,0.06884,25.06,-410.633893,-410.626857,-410.625913,-410.665881,9
128875,c1c(c(on1)C#N)C#N,3.1042,67.81,-0.3097,-0.1124,0.1973,0.055257,24.259,-430.474069,-430.467151,-430.466207,-430.506009,9
128876,C(#N)c1c(onn1)C#N,1.8457,64.48,-0.3237,-0.1305,0.1932,0.042406,23.942,-446.50805,-446.501142,-446.500198,-446.539967,9
128877,c1c(c2n(n1)CC2)C#N,5.4901,76.42,-0.2568,-0.0131,0.2437,0.10417,25.631,-395.733114,-395.726137,-395.725193,-395.765013,9
128878,C1Cn2c1c(nn2)C#N,7.4447,72.67,-0.2726,-0.0282,0.2445,0.091712,24.898,-411.762384,-411.755551,-411.754607,-411.794059,9
128879,c1c([nH]nc1C#N)C#N,2.4872,72.76,-0.2945,-0.0742,0.2203,0.068656,25.123,-410.632873,-410.625824,-410.62488,-410.664791,9
128880,c1c(noc1C#N)C#N,1.4839,68.91,-0.3171,-0.1059,0.2112,0.055077,24.329,-430.471407,-430.464466,-430.463522,-430.503282,9
128881,c1c(c(n[nH]1)C#N)C#N,7.6039,69.84,-0.2922,-0.0603,0.2319,0.06883,25.066,-410.63426,-410.627257,-410.626313,-410.666183,9
128882,c1c(c(no1)C#N)C#N,4.5309,65.47,-0.3148,-0.0912,0.2237,0.0553,24.284,-430.473538,-430.46663,-430.465686,-430.505464,9
128883,C(#N)c1nc(on1)C#N,1.228,63.99,-0.3394,-0.1233,0.2161,0.043223,23.313,-446.523166,-446.516377,-446.515433,-446.554932,9
128884,c1c2n(nc1C#N)CC2,7.4706,77.6,-0.2582,-0.0246,0.2336,0.103923,25.736,-395.730164,-395.723189,-395.722245,-395.761896,9
128885,C1Cn2c1nc(n2)C#N,7.95,72.77,-0.2744,-0.0398,0.2346,0.092075,24.74,-411.783514,-411.776654,-411.77571,-411.815248,9
128886,C(#N)c1nnc(o1)C#N,0.6476,66.31,-0.3282,-0.1235,0.2047,0.043175,23.311,-446.533049,-446.52626,-446.525315,-446.564833,9
128887,C(#N)c1c(n[nH]n1)C#N,5.6934,65.92,-0.3112,-0.078,0.2332,0.057001,23.923,-426.667277,-426.660452,-426.659507,-426.699096,9
128888,C(#N)c1c(non1)C#N,1.9744,61.91,-0.3475,-0.1226,0.2249,0.042847,23.515,-446.487256,-446.48046,-446.479516,-446.519111,9
128889,N#CC1CC2=CC=NN12,4.4098,73.26,-0.2563,-0.0098,0.2464,0.103659,25.615,-395.71802,-395.711063,-395.710119,-395.750099,9
128890,N#CC1CC2=CN=NN12,5.2638,69.63,-0.2733,-0.0235,0.2499,0.091406,24.792,-411.749968,-411.743151,-411.742207,-411.781807,9
128891,N#CC1CC2=NC=NN12,3.2364,68.48,-0.2786,-0.0207,0.2579,0.092005,24.54,-411.77462,-411.767807,-411.766863,-411.806617,9
128892,N#CC1CN2N=CC=C12,2.7946,73.14,-0.2597,0.0014,0.2612,0.103858,25.528,-395.719776,-395.712797,-395.711853,-395.751875,9
128893,N#CC1CN2N=CN=C12,3.6829,68.41,-0.2796,-0.0111,0.2685,0.092238,24.435,-411.775593,-411.768754,-411.76781,-411.807624,9
128894,N#CC1CN2N=NC=C12,3.7064,69.24,-0.2768,-0.017,0.2598,0.091666,24.676,-411.751761,-411.744947,-411.744003,-411.783591,9
128895,c1c(nncn1)CC#N,1.3098,69.34,-0.2547,-0.0907,0.164,0.090708,25.759,-411.807397,-411.80007,-411.799126,-411.840976,9
128896,c1c(ncnn1)CC#N,3.3674,69.34,-0.2533,-0.0901,0.1632,0.090695,25.748,-411.807987,-411.800674,-411.79973,-411.841227,9
128897,c1c(nnnn1)CC#N,2.5765,65.56,-0.2734,-0.1098,0.1637,0.076911,25.729,-427.799905,-427.792441,-427.791497,-427.833527,9
128898,c1cnnc(n1)CC#N,4.1048,69.74,-0.2561,-0.0914,0.1647,0.090765,25.693,-411.808319,-411.801046,-411.800102,-411.841431,9
128899,c1nc(nnn1)CC#N,2.175,65.29,-0.2741,-0.1124,0.1617,0.077929,25.25,-427.831112,-427.823744,-427.8228,-427.865032,9
128900,c1cn[nH]c1CCC#N,1.6382,75.88,-0.2505,0.0034,0.2539,0.12677,29.111,-396.968985,-396.960785,-396.959841,-397.003281,9
128901,c1cnoc1CCC#N,3.6555,72.51,-0.2712,-0.0277,0.2435,0.11351,28.107,-416.821859,-416.813848,-416.812904,-416.855937,9
128902,c1c([nH]nn1)CCC#N,1.118,71.9,-0.2693,-0.0179,0.2515,0.114537,28.118,-413.00373,-412.995653,-412.994709,-413.038141,9
128903,c1c(onn1)CCC#N,1.7612,68.96,-0.2883,-0.0546,0.2337,0.10091,27.706,-432.862313,-432.854313,-432.853369,-432.896326,9
128904,c1c(cn[nH]1)CCC#N,4.3186,75.39,-0.2523,0.0086,0.2608,0.126784,29.115,-396.968143,-396.959953,-396.959009,-397.002406,9
128905,c1c(nn[nH]1)CCC#N,6.2371,71.81,-0.2693,-0.0153,0.254,0.114604,28.126,-413.007179,-412.999162,-412.998217,-413.041323,9
128906,c1c(con1)CCC#N,1.2686,71.41,-0.2739,-0.0263,0.2476,0.113558,28.088,-416.816654,-416.808637,-416.807693,-416.850799,9
128907,c1c(nno1)CCC#N,3.2126,68.18,-0.2885,-0.0546,0.2339,0.100988,27.616,-432.86081,-432.852851,-432.851907,-432.894846,9
128908,c1nc([nH]n1)CCC#N,2.8553,71.01,-0.2738,-0.0073,0.2666,0.115287,27.841,-413.034036,-413.02601,-413.025065,-413.068511,9
128909,c1nc(on1)CCC#N,2.4099,67.27,-0.3045,-0.0407,0.2638,0.101873,27.004,-432.886721,-432.878818,-432.877873,-432.921094,9
128910,c1c[nH]nc1CCC#N,6.2572,75.31,-0.2566,0.0126,0.2692,0.126564,29.263,-396.972037,-396.96382,-396.962876,-397.006468,9
128911,c1[nH]nc(n1)CCC#N,6.6718,71.22,-0.2758,-0.0055,0.2703,0.115296,27.878,-413.035021,-413.02706,-413.026116,-413.069026,9
128912,c1c(n[nH]n1)CCC#N,3.8305,71.25,-0.2782,-0.0205,0.2577,0.115227,27.86,-413.012242,-413.004191,-413.003246,-413.047301,9
128913,c1conc1CCC#N,4.7768,71.4,-0.2785,-0.0216,0.2569,0.11345,28.175,-416.821371,-416.81338,-416.812436,-416.855307,9
128914,c1nc(no1)CCC#N,4.1067,67.25,-0.3089,-0.0415,0.2674,0.10209,26.944,-432.885512,-432.877704,-432.876759,-432.919343,9
128915,c1c(non1)CCC#N,2.2547,67.48,-0.3193,-0.0575,0.2618,0.10133,27.256,-432.843925,-432.836052,-432.835108,-432.877826,9
128916,C(Cc1nnon1)C#N,1.2861,64.15,-0.3328,-0.0871,0.2456,0.088965,26.612,-448.8871,-448.879282,-448.878337,-448.921141,9
128917,c1cnn(c1)CCC#N,3.7703,76.24,-0.2546,0.0028,0.2575,0.126577,28.603,-396.964896,-396.956842,-396.955898,-396.998972,9
128918,c1cn(nn1)CCC#N,3.7098,71.84,-0.2725,-0.0198,0.2527,0.114372,27.713,-412.999457,-412.991473,-412.990529,-413.033851,9
128919,c1ncn(n1)CCC#N,1.542,71.39,-0.2796,-0.0115,0.268,0.115278,27.317,-413.025673,-413.017805,-413.016861,-413.059523,9
128920,c1nncn1CCC#N,1.9889,70.74,-0.2637,-0.0079,0.2558,0.114553,27.737,-413.011392,-413.003409,-413.002464,-413.045461,9
128921,c1nnnn1CCC#N,2.7611,67.47,-0.2973,-0.0353,0.262,0.102403,26.735,-429.039288,-429.031452,-429.030508,-429.073333,9
128922,c1cnn(n1)CCC#N,3.6726,72.37,-0.2759,-0.0219,0.2541,0.115064,27.371,-413.007713,-412.999799,-412.998855,-413.041994,9
128923,c1nnn(n1)CCC#N,2.0566,68.09,-0.3052,-0.0437,0.2615,0.102935,26.438,-429.045362,-429.037598,-429.036654,-429.079331,9
128924,C(Cn1nnnn1)C#N,0.9648,64.15,-0.3343,-0.0657,0.2686,0.090036,25.855,-445.064522,-445.056782,-445.055838,-445.098766,9
128925,c1[nH]c(=NCC#N)[nH]n1,4.264,69.09,-0.2143,0.0083,0.2225,0.10288,28.416,-429.062754,-429.054802,-429.053857,-429.09596,9
128926,c1[nH]c(=NCC#N)on1,6.3377,66.22,-0.2463,-0.0184,0.228,0.089957,27.306,-448.916998,-448.909194,-448.90825,-448.950822,9
128927,C(C#N)N=c1[nH]nn[nH]1,3.0437,65.62,-0.2358,-0.0297,0.2061,0.090412,27.576,-445.079793,-445.071945,-445.071,-445.112949,9
128928,c1noc(=NCC#N)o1,4.6943,61.88,-0.2759,-0.0358,0.2402,0.077478,25.8,-468.784158,-468.776649,-468.775705,-468.817934,9
128929,C(C#N)N=c1onno1,3.2043,58.65,-0.3037,-0.0886,0.2152,0.06437,25.404,-484.787021,-484.77951,-484.778566,-484.820939,9
128930,c1cn[nH]c1NCC#N,1.9403,72.45,-0.2422,0.0019,0.244,0.115136,28.59,-413.002554,-412.994425,-412.993481,-413.037112,9
128931,c1cnoc1NCC#N,2.839,70.52,-0.2296,-0.004,0.2255,0.101745,28.13,-432.861154,-432.853152,-432.852208,-432.89507,9
128932,N#CCNC1=CN=NO1,4.3077,72.76,-0.2519,-0.0737,0.1783,0.087492,30.644,-448.934834,-448.925712,-448.924767,-448.970318,9
128933,c1c(cn[nH]1)NCC#N,3.5553,72.73,-0.2123,0.0091,0.2213,0.115069,28.958,-412.999939,-412.991831,-412.990887,-413.033777,9
128934,c1c(nn[nH]1)NCC#N,5.4929,69.23,-0.2277,-0.0112,0.2165,0.102898,27.94,-429.04203,-429.034086,-429.033142,-429.075797,9
128935,c1c(con1)NCC#N,1.1495,68.82,-0.2356,-0.02,0.2155,0.101915,27.845,-432.849516,-432.841651,-432.840707,-432.883029,9
128936,c1c(nno1)NCC#N,4.1305,63.92,-0.245,-0.0459,0.1991,0.089691,27.185,-448.896144,-448.888407,-448.887463,-448.929754,9
128937,c1nc(on1)NCC#N,1.9098,65.6,-0.2567,-0.0129,0.2438,0.090514,26.888,-448.930434,-448.922596,-448.921651,-448.964632,9
128938,c1c[nH]nc1NCC#N,5.4532,72.91,-0.2164,0.0148,0.2312,0.115054,28.948,-413.008364,-413.00023,-412.999286,-413.042482,9
128939,c1c(n[nH]n1)NCC#N,2.9771,68.76,-0.2324,-0.0123,0.2202,0.103589,27.71,-429.04808,-429.040142,-429.039197,-429.081919,9
128940,C(C#N)Nc1n[nH]nn1,3.9407,65.13,-0.2495,-0.0355,0.214,0.09151,26.761,-445.092252,-445.084481,-445.083537,-445.126078,9
128941,c1conc1NCC#N,4.1331,69.07,-0.246,-0.0158,0.2302,0.102068,27.743,-432.857999,-432.850107,-432.849163,-432.891887,9
128942,c1nc(no1)NCC#N,3.1469,64.79,-0.2574,-0.0282,0.2292,0.090614,26.759,-448.928589,-448.920862,-448.919918,-448.962167,9
128943,c1c(non1)NCC#N,2.4798,65.36,-0.263,-0.0516,0.2114,0.089869,26.901,-448.879543,-448.871737,-448.870792,-448.913509,9
128944,C(C#N)Nc1nnon1,1.2334,61.77,-0.2763,-0.0761,0.2002,0.077522,26.374,-464.928484,-464.920766,-464.919822,-464.962126,9
128945,c1cn[nH]c1OCC#N,3.5889,67.28,-0.2344,-0.0082,0.2262,0.102624,27.733,-432.876868,-432.869078,-432.868134,-432.91043,9
128946,c1cnoc1OCC#N,2.0992,66.21,-0.2512,-0.0142,0.237,0.089175,26.744,-452.730796,-452.723061,-452.722117,-452.764532,9
128947,N#CCOC1=CN=NO1,2.5319,69.0,-0.2633,-0.0831,0.1802,0.075041,29.053,-468.811025,-468.802217,-468.801272,-468.846441,9
128948,c1c(cn[nH]1)OCC#N,3.5038,68.83,-0.232,0.0014,0.2334,0.102452,27.732,-432.871731,-432.863869,-432.862924,-432.905384,9
128949,c1c(nn[nH]1)OCC#N,4.9894,65.54,-0.2483,-0.0202,0.2281,0.090454,26.643,-448.916204,-448.908543,-448.907599,-448.949698,9
128950,c1c(con1)OCC#N,2.1045,65.01,-0.258,-0.0272,0.2308,0.089218,26.669,-452.719512,-452.711866,-452.710921,-452.752882,9
128951,c1c(nno1)OCC#N,1.7085,62.06,-0.267,-0.0601,0.2068,0.076815,25.998,-468.765821,-468.758196,-468.757252,-468.799544,9
128952,c1nc(on1)OCC#N,2.2323,61.36,-0.2869,-0.0271,0.2598,0.077935,25.418,-468.795118,-468.787624,-468.786679,-468.82855,9
128953,c1c[nH]nc1OCC#N,5.9757,69.03,-0.2394,0.0105,0.2499,0.10245,27.869,-432.884392,-432.876537,-432.875593,-432.917837,9
128954,c1[nH]nc(n1)OCC#N,6.7249,64.57,-0.2591,-0.006,0.2531,0.091208,26.377,-448.94621,-448.938627,-448.937683,-448.979445,9
128955,c1c(n[nH]n1)OCC#N,3.8482,64.9,-0.2569,-0.0175,0.2394,0.090971,26.573,-448.922156,-448.91448,-448.913535,-448.955552,9
128956,C(C#N)Oc1n[nH]nn1,4.0308,61.13,-0.2824,-0.0464,0.236,0.079024,25.311,-464.960772,-464.953324,-464.952379,-464.9941,9
128957,c1conc1OCC#N,3.7666,65.32,-0.2758,-0.0201,0.2557,0.089526,26.555,-452.73316,-452.72559,-452.724646,-452.766394,9
128958,c1nc(no1)OCC#N,3.8029,60.89,-0.2923,-0.0394,0.2529,0.078162,25.263,-468.796234,-468.788852,-468.787908,-468.829359,9
128959,c1c(non1)OCC#N,0.7621,61.62,-0.2946,-0.0577,0.2369,0.077293,25.706,-468.753192,-468.745721,-468.744776,-468.786413,9
128960,C(C#N)Oc1nnon1,2.1195,57.97,-0.3131,-0.0879,0.2252,0.064968,24.951,-484.794439,-484.787058,-484.786114,-484.827631,9
128961,c1cc-2c[nH]nnc2c1,4.0898,82.87,-0.2034,-0.0489,0.1545,0.104791,24.69,-395.736155,-395.730125,-395.729181,-395.766353,9
128962,c1ccc2c(c1)c[nH]n2,2.4255,82.16,-0.2049,-0.0311,0.1738,0.118244,24.846,-379.742868,-379.736899,-379.735955,-379.772981,9
128963,c1cc2c[nH]nc2nc1,4.3572,77.91,-0.2255,-0.0493,0.1761,0.106712,23.638,-395.790949,-395.785175,-395.784231,-395.820948,9
128964,c1cnc-2nn[nH]cc12,6.3466,76.89,-0.2299,-0.063,0.1669,0.093526,23.286,-411.791918,-411.786127,-411.785183,-411.821974,9
128965,c1cncc2c1c[nH]n2,4.4952,77.33,-0.2208,-0.0474,0.1734,0.1067,23.66,-395.788196,-395.782379,-395.781435,-395.818262,9
128966,c1c-2cncc2nn[nH]1,5.4533,77.16,-0.2158,-0.0706,0.1453,0.093077,23.625,-411.781822,-411.775913,-411.774969,-411.812003,9
128967,c1cncc2c1n[nH]c2,3.7429,77.16,-0.223,-0.0464,0.1766,0.10675,23.634,-395.789525,-395.783712,-395.782767,-395.819592,9
128968,c1c2cncnc2n[nH]1,5.0641,72.52,-0.245,-0.0645,0.1805,0.095101,22.545,-411.840413,-411.834758,-411.833814,-411.870395,9
128969,c1c2cnncc2c[nH]1,7.2816,77.32,-0.216,-0.0434,0.1726,0.105661,24.405,-395.766043,-395.760021,-395.759077,-395.796294,9
128970,c1c2cnncc2n[nH]1,6.3141,72.34,-0.2306,-0.0613,0.1693,0.094294,22.924,-411.805425,-411.799658,-411.798714,-411.835532,9
128971,c1cnc-2c[nH]nnc12,3.0119,76.98,-0.2322,-0.0626,0.1696,0.093619,23.251,-411.792777,-411.78699,-411.786046,-411.822832,9
128972,c1cc2c(c[nH]n2)nc1,1.4293,77.94,-0.2248,-0.0493,0.1755,0.106733,23.638,-395.79058,-395.784808,-395.783864,-395.820579,9
128973,c1cnc2c(n1)c[nH]n2,2.6577,74.08,-0.2422,-0.0716,0.1707,0.094887,22.592,-411.834549,-411.828946,-411.828002,-411.864443,9
128974,c1c-2ncnc2nn[nH]1,5.4468,70.78,-0.2671,-0.0779,0.1892,0.082358,21.886,-427.851108,-427.845541,-427.844597,-427.881038,9
128975,c1c2c(cncn2)n[nH]1,3.7225,72.73,-0.2414,-0.0655,0.1759,0.095075,22.561,-411.8384,-411.832745,-411.831801,-411.868379,9
128976,c1c[nH]nc-2nccc12,5.1213,81.32,-0.2095,-0.058,0.1515,0.106236,23.981,-395.770519,-395.764673,-395.763729,-395.800557,9
128977,c1c[nH]nc-2cncc12,5.7491,81.73,-0.1934,-0.0672,0.1263,0.105721,24.348,-395.756403,-395.750448,-395.749504,-395.786547,9
128978,c1c[nH]nc-2ccnc12,4.5015,80.61,-0.2091,-0.0584,0.1507,0.106235,24.037,-395.769079,-395.76322,-395.762275,-395.799126,9
128979,c1c[nH]nc-2ncnc12,5.8296,74.68,-0.2441,-0.0715,0.1726,0.095141,22.565,-411.83192,-411.826301,-411.825357,-411.86183,9
128980,c1cnc-2n[nH]cnc12,3.6738,76.2,-0.2269,-0.0754,0.1515,0.094338,23.01,-411.818434,-411.812717,-411.811773,-411.84841,9
128981,c1c-2nc[nH]nc2cn1,5.1366,76.59,-0.2099,-0.0856,0.1242,0.093697,23.465,-411.802584,-411.79674,-411.795796,-411.832681,9
128982,c1cnc-2nc[nH]nc12,4.5883,75.71,-0.2253,-0.0757,0.1496,0.094299,23.074,-411.817427,-411.8117,-411.810756,-411.847407,9
128983,c1[nH]nc-2ncnc2n1,5.0591,69.76,-0.2635,-0.0896,0.1738,0.083182,21.627,-427.87866,-427.873166,-427.872221,-427.908508,9
128984,c1ccc2c(c1)n[nH]n2,0.1364,77.4,-0.2307,-0.05,0.1807,0.106879,23.462,-395.785418,-395.779674,-395.77873,-395.815409,9
128985,c1cc2c(nc1)n[nH]n2,2.1677,73.1,-0.2572,-0.0679,0.1892,0.095313,22.267,-411.832069,-411.82652,-411.825576,-411.861944,9
128986,c1cncc2c1n[nH]n2,2.1339,72.58,-0.248,-0.0668,0.1812,0.095255,22.313,-411.829261,-411.823662,-411.822718,-411.859208,9
128987,c1c2c(ncn1)n[nH]n2,2.5625,67.92,-0.2624,-0.0849,0.1775,0.083572,21.237,-427.878407,-427.872965,-427.872021,-427.908267,9
128988,c1c2c(cnn1)n[nH]n2,4.4069,67.8,-0.244,-0.0825,0.1615,0.082694,21.652,-427.84313,-427.837568,-427.836624,-427.87312,9
128989,c1cnc2c(n1)n[nH]n2,0.0707,69.19,-0.2584,-0.0902,0.1682,0.083431,21.24,-427.874396,-427.869014,-427.86807,-427.904167,9
128990,c1ccc2c(c1)cn[nH]2,1.6794,80.9,-0.2196,-0.0262,0.1934,0.118055,25.124,-379.750964,-379.744856,-379.743911,-379.781192,9
128991,c1cc2c(cn[nH]2)nc1,3.4051,76.86,-0.2402,-0.0462,0.194,0.106401,24.012,-395.797045,-395.791112,-395.790168,-395.827169,9
128992,c1cncc2c1[nH]nc2,2.16,75.93,-0.2376,-0.0386,0.1991,0.106591,23.909,-395.797958,-395.792018,-395.791074,-395.828122,9
128993,c1cncc2c1cn[nH]2,0.896,76.21,-0.2336,-0.0444,0.1892,0.106501,23.937,-395.795748,-395.789802,-395.788858,-395.825915,9
128994,c1c2c(cn[nH]2)ncn1,2.6422,71.78,-0.2547,-0.0635,0.1912,0.094735,22.936,-411.844557,-411.838753,-411.837808,-411.874648,9
128995,c1cc2cn[nH]c2nc1,1.5641,76.63,-0.2405,-0.046,0.1945,0.106665,23.804,-395.80321,-395.797342,-395.796398,-395.833288,9
128996,c1cnc2c(n1)cn[nH]2,1.4259,73.02,-0.2559,-0.0699,0.186,0.094686,22.86,-411.844897,-411.839178,-411.838234,-411.87488,9
128997,c1c2cn[nH]c2ncn1,0.9728,71.31,-0.259,-0.0588,0.2003,0.095064,22.713,-411.852644,-411.846902,-411.845958,-411.882693,9
128998,c1c-2cn[nH]nc2cn1,3.1178,76.98,-0.2155,-0.0819,0.1336,0.094016,23.135,-411.78819,-411.782395,-411.781451,-411.81829,9
128999,c1cnc-2cn[nH]nc12,2.4714,76.22,-0.2315,-0.0754,0.1561,0.09448,22.845,-411.798701,-411.793007,-411.792063,-411.828688,9
129000,c1c-2ncnc2n[nH]n1,3.2251,70.45,-0.2683,-0.0902,0.1781,0.083266,21.446,-427.858979,-427.853513,-427.852569,-427.888835,9
129001,[N-]1[NH+]=CC=C2C=CN=C12,5.1213,81.32,-0.2095,-0.058,0.1515,0.106236,23.981,-395.770519,-395.764673,-395.763729,-395.800557,9
129002,[N-]1[NH+]=CC=C2N=CC=C12,4.5015,80.61,-0.2091,-0.0584,0.1507,0.106235,24.037,-395.769079,-395.76322,-395.762275,-395.799126,9
129003,[N-]1[NH+]=CC=C2N=CN=C12,5.8296,74.68,-0.2441,-0.0715,0.1726,0.095141,22.565,-411.83192,-411.826301,-411.825357,-411.86183,9
129004,[N-]1[NH+]=CN=C2C=CN=C12,3.6738,76.2,-0.2269,-0.0754,0.1515,0.094338,23.01,-411.818434,-411.812717,-411.811773,-411.84841,9
129005,c1c-2[nH]ncnc2cn1,3.3737,76.71,-0.2123,-0.1024,0.1099,0.093628,23.276,-411.7967,-411.79089,-411.789946,-411.826786,9
129006,[N-]1[NH+]=CN=C2N=CN=C12,5.0586,69.76,-0.2635,-0.0897,0.1738,0.083174,21.628,-427.878668,-427.873174,-427.87223,-427.908515,9
129007,c1ccc2c(c1)[nH]nn2,3.898,76.82,-0.2419,-0.0432,0.1986,0.105892,24.101,-395.786807,-395.780897,-395.779953,-395.816904,9
129008,c1cncc2c1[nH]nn2,4.0783,71.99,-0.2607,-0.057,0.2036,0.094271,22.979,-411.831676,-411.825908,-411.824963,-411.861726,9
129009,c1cncc2c1nn[nH]2,2.2637,72.1,-0.2554,-0.0618,0.1936,0.094267,22.945,-411.830191,-411.824434,-411.82349,-411.860233,9
129010,c1cc2c([nH]nn2)nc1,2.5498,72.47,-0.2629,-0.0627,0.2002,0.094445,22.817,-411.836869,-411.831181,-411.830237,-411.866831,9
129011,c1c2c([nH]nn2)ncn1,1.8741,67.3,-0.2691,-0.077,0.1921,0.08269,21.817,-427.883929,-427.878344,-427.8774,-427.913876,9
129012,c1cc-2n[nH]nnc2c1,1.8823,78.56,-0.2185,-0.0788,0.1397,0.092805,23.708,-411.761946,-411.756083,-411.755139,-411.792034,9
129013,c1cnc-2n[nH]nnc12,0.8777,72.76,-0.2489,-0.0933,0.1556,0.081578,22.282,-427.81814,-427.812517,-427.811572,-427.848086,9
129014,c1c-2n[nH]nnc2cn1,3.0729,73.27,-0.232,-0.1025,0.1295,0.080839,22.789,-427.803342,-427.797574,-427.796629,-427.833424,9
129015,c1cnc-2nn[nH]nc12,3.9345,72.43,-0.2479,-0.0937,0.1543,0.081527,22.32,-427.815995,-427.810364,-427.80942,-427.845944,9
129016,c1nc-2n[nH]nnc2n1,3.0012,66.44,-0.2741,-0.1093,0.1648,0.07029,20.944,-443.874475,-443.869065,-443.868121,-443.904297,9
129017,c1cc-2cnn[nH]c2c1,2.5831,81.82,-0.2058,-0.0723,0.1334,0.105002,24.403,-395.733551,-395.727558,-395.726614,-395.763753,9
129018,c1cnc-2[nH]nncc12,1.2195,76.17,-0.2335,-0.0846,0.1489,0.093824,22.978,-411.796001,-411.790246,-411.789302,-411.826057,9
129019,c1c-2cnn[nH]c2cn1,1.5095,76.1,-0.2175,-0.0947,0.1228,0.093258,23.308,-411.776975,-411.771114,-411.77017,-411.807153,9
129020,c1cnc-2cnn[nH]c12,3.5283,75.97,-0.2371,-0.0838,0.1533,0.093664,23.101,-411.791248,-411.785467,-411.784523,-411.821322,9
129021,[N-]1[NH+]=NC=C2N=CN=C12,3.2251,70.45,-0.2683,-0.0902,0.1781,0.083266,21.446,-427.858979,-427.853513,-427.852569,-427.888835,9
129022,N=C1C=C(NN=N1)C#C,5.12,82.17,-0.2289,-0.0688,0.1601,0.089635,28.334,-411.727865,-411.720237,-411.719292,-411.760391,9
129023,N=C1C=C(ON=N1)C#C,2.2069,80.11,-0.2496,-0.0876,0.162,0.075244,28.391,-431.582042,-431.574251,-431.573307,-431.61478,9
129024,N=C1C=C(ON=N1)C#N,3.2113,74.39,-0.2687,-0.1131,0.1555,0.063652,27.339,-447.680963,-447.672943,-447.671999,-447.715017,9
129025,N=C1C=C(ON=N1)C=O,2.1401,72.61,-0.2702,-0.1062,0.164,0.075234,27.304,-468.757921,-468.750157,-468.749213,-468.790981,9
129026,N=C1C=C2CCN2N=N1,5.8916,79.85,-0.2185,-0.0537,0.1648,0.114793,26.622,-412.941444,-412.934433,-412.933489,-412.973197,9
129027,N=C1C=CC(=O)NN=C1,1.5039,78.08,-0.2557,-0.0836,0.1721,0.103765,26.94,-432.878838,-432.871652,-432.870708,-432.911024,9
129028,N=C1C=CC(=O)NN=N1,0.5213,73.44,-0.2605,-0.0927,0.1678,0.090595,26.554,-448.901726,-448.894505,-448.893561,-448.934184,9
129029,N=C1C=CC(=O)ON=C1,3.2769,73.44,-0.2795,-0.103,0.1765,0.08941,26.657,-452.718118,-452.710744,-452.7098,-452.751393,9
129030,N=C1C=CC(=O)ON=N1,3.5421,69.12,-0.2831,-0.118,0.1651,0.075767,27.062,-468.755685,-468.748178,-468.747234,-468.788275,9
129031,N=C1C=CC=NN1C=O,5.4066,75.35,-0.2356,-0.0864,0.1492,0.102535,26.992,-432.888945,-432.881627,-432.880682,-432.92138,9
129032,N=C1C=CC=NNC1=O,2.967,78.11,-0.2466,-0.0849,0.1617,0.104261,26.543,-432.882072,-432.875013,-432.874069,-432.914071,9
129033,N=C1C=CC=NOC1=O,4.1334,71.83,-0.2785,-0.1029,0.1756,0.089501,26.565,-452.720185,-452.712904,-452.71196,-452.752739,9
129034,N=C1C=CN(C=O)N=C1,2.1453,81.43,-0.2371,-0.07,0.1671,0.102873,26.791,-432.886723,-432.879552,-432.878608,-432.918656,9
129035,N=C1C=CN(C=O)N=N1,4.0817,76.93,-0.2523,-0.0895,0.1628,0.089684,26.557,-448.908481,-448.901207,-448.900262,-448.940787,9
129036,N=C1C=CN=NN1C=O,5.1223,70.84,-0.259,-0.1045,0.1545,0.089726,26.49,-448.909509,-448.902166,-448.901222,-448.942031,9
129037,N=C1C=CN=NNC1=O,3.0364,73.58,-0.2617,-0.1002,0.1616,0.090587,26.439,-448.89086,-448.883636,-448.882692,-448.923316,9
129038,N=C1C=CN=NOC1=O,5.0107,70.89,-0.2796,-0.1292,0.1504,0.076141,27.063,-468.755853,-468.748237,-468.747293,-468.788618,9
129039,N=C1C=CNN=C1C#C,4.4944,84.08,-0.2085,-0.0477,0.1608,0.102358,28.999,-395.69935,-395.691794,-395.69085,-395.731403,9
129040,N=C1C=CNN=C1C#N,6.7137,76.93,-0.2324,-0.0771,0.1553,0.092219,26.77,-411.804968,-411.797825,-411.796881,-411.836779,9
129041,N=C1C=CNN=C1C=O,6.44,76.09,-0.2243,-0.0749,0.1494,0.102778,27.618,-432.876234,-432.868724,-432.867779,-432.9088,9
129042,N=C1C=CNN=CC1=N,5.2646,83.66,-0.2241,-0.0607,0.1634,0.115956,27.943,-412.963587,-412.956165,-412.955221,-412.99696,9
129043,N=C1C=CNN=CC1=O,4.9976,78.6,-0.2353,-0.0843,0.151,0.10415,26.858,-432.867335,-432.86025,-432.859306,-432.899205,9
129044,N=C1C=CNN=NC1=N,4.3277,79.07,-0.2396,-0.0805,0.159,0.10339,27.288,-428.996571,-428.989236,-428.988292,-429.029905,9
129045,N=C1C=CNN=NC1=O,5.1229,72.91,-0.2454,-0.0886,0.1568,0.090389,26.865,-448.886648,-448.879332,-448.878387,-448.919072,9
129046,N=C1C=CON=C1C#C,2.5374,78.05,-0.2424,-0.0664,0.176,0.088939,27.979,-415.542383,-415.534976,-415.534032,-415.57442,9
129047,N=C1C=CON=C1C#N,4.1243,71.38,-0.2656,-0.0985,0.1671,0.078607,25.927,-431.644001,-431.636965,-431.636021,-431.67581,9
129048,N=C1C=CON=C1C=O,5.2809,70.25,-0.255,-0.0922,0.1628,0.089022,26.866,-452.716851,-452.709335,-452.70839,-452.750081,9
129049,N=C1C=CON=CC1=N,2.0664,76.88,-0.2512,-0.0774,0.1737,0.101787,27.416,-432.804987,-432.797585,-432.796641,-432.837713,9
129050,N=C1C=CON=CC1=O,3.7833,72.73,-0.2653,-0.1007,0.1646,0.089439,26.569,-452.696087,-452.688743,-452.687799,-452.730103,9
129051,N=C1C=CON=NC1=N,1.0211,73.82,-0.2482,-0.1045,0.1437,0.087932,28.149,-448.850381,-448.842656,-448.841712,-448.882976,9
129052,N=C1C=CON=NC1=O,1.8606,72.85,-0.2674,-0.128,0.1394,0.071175,27.481,-468.711841,-468.704558,-468.703614,-468.743464,9
129053,N=C1C=NC(=O)NN=N1,1.688,67.57,-0.272,-0.1013,0.1707,0.078226,25.861,-464.947554,-464.940391,-464.939447,-464.979984,9
129054,N=C1C=NC(=O)ON=N1,3.4989,62.59,-0.2952,-0.1231,0.1721,0.063778,26.044,-484.799632,-484.792284,-484.791339,-484.832196,9
129055,N=C1C=NC=NN1C=O,3.5922,71.08,-0.2536,-0.1063,0.1473,0.090613,26.071,-448.934689,-448.927471,-448.926527,-448.967122,9
129056,N=C1C=NC=NNC1=O,2.6263,72.39,-0.2558,-0.0975,0.1583,0.091212,26.25,-448.918054,-448.910901,-448.909957,-448.950211,9
129057,N=C1C=NC=NOC1=O,2.3269,65.68,-0.2922,-0.1192,0.173,0.077538,25.731,-468.767227,-468.760122,-468.759178,-468.799295,9
129058,N=C1C=NN(C=O)C=N1,2.9085,75.55,-0.2596,-0.0765,0.1831,0.091068,25.812,-448.942834,-448.935737,-448.934793,-448.974936,9
129059,N=C1C=NN(C=O)N=C1,3.3108,78.01,-0.2536,-0.0837,0.1699,0.090589,26.012,-448.916513,-448.909426,-448.908482,-448.948443,9
129060,N=C1C=NN(C=O)N=N1,2.4183,72.92,-0.2677,-0.1009,0.1668,0.077604,25.64,-464.937633,-464.930444,-464.9295,-464.97015,9
129061,N=C1C=NN2CCC2=C1,4.5177,84.61,-0.1967,-0.0315,0.1652,0.127421,27.174,-396.917605,-396.910514,-396.909569,-396.949484,9
129062,N=C1C=NN2CCC2=N1,4.7725,78.73,-0.2252,-0.0486,0.1766,0.115641,26.177,-412.973447,-412.966533,-412.965589,-413.00517,9
129063,N=C1C=NNC(=C1)C#C,3.6316,86.12,-0.2123,-0.0496,0.1627,0.102374,28.972,-395.702435,-395.694832,-395.693888,-395.73456,9
129064,N=C1C=NNC(=C1)C#N,2.7868,79.22,-0.2341,-0.0739,0.1603,0.091926,26.978,-411.802449,-411.795177,-411.794233,-411.834432,9
129065,N=C1C=NNC(=N)N=C1,1.3983,79.98,-0.2451,-0.0933,0.1518,0.103888,27.053,-429.025807,-429.018566,-429.017622,-429.058225,9
129066,N=C1C=NNC(=N1)C#C,4.665,79.56,-0.2336,-0.065,0.1686,0.090633,27.829,-411.75814,-411.750648,-411.749704,-411.790439,9
129067,N=C1C=NNC(=O)C=N1,0.5797,72.66,-0.2616,-0.0987,0.1629,0.091292,26.394,-448.923863,-448.916661,-448.915717,-448.956431,9
129068,N=C1C=NNC(=O)N=C1,3.301,73.41,-0.2625,-0.0989,0.1636,0.091292,26.252,-448.92212,-448.914972,-448.914028,-448.954466,9
129069,[NH2+]=C1C=N[N-]C(C=O)=C1,7.9584,75.31,-0.2331,-0.0721,0.161,0.101568,28.52,-432.890709,-432.883023,-432.882079,-432.923057,9
129070,N=C1C=NNC=C1C#C,3.7506,84.33,-0.2075,-0.0479,0.1596,0.102576,28.925,-395.702435,-395.694862,-395.693918,-395.734526,9
129071,N=C1C=NNC=C1C#N,6.378,77.1,-0.2339,-0.0696,0.1643,0.092427,26.682,-411.807185,-411.800015,-411.799071,-411.839084,9
129072,[NH2+]=C1C=N[N-]C=C1C=O,3.3081,74.6,-0.2361,-0.0834,0.1527,0.102617,27.713,-432.905951,-432.898618,-432.897674,-432.937646,9
129073,N=C1C=NNC=CC1=O,5.8531,78.6,-0.2383,-0.0695,0.1688,0.103575,27.115,-432.859358,-432.852054,-432.851109,-432.892477,9
129074,N=C1C=NNC=NC1=N,5.0819,76.46,-0.2457,-0.0715,0.1742,0.103708,27.212,-429.023718,-429.016362,-429.015417,-429.056197,9
129075,N=C1C=NNN=C1C#C,2.0105,80.88,-0.2243,-0.0642,0.16,0.090379,27.967,-411.729079,-411.721632,-411.720688,-411.761197,9
129076,N=C1C=NNN=CC1=N,3.1479,80.27,-0.2412,-0.0731,0.1681,0.103726,27.064,-428.990226,-428.982916,-428.981972,-429.023514,9
129077,N=C1C=NNN=NC1=N,3.3218,74.04,-0.257,-0.0873,0.1697,0.090356,26.9,-445.015847,-445.008537,-445.007593,-445.048145,9
129078,N=C1C=NOC(=C1)C#C,0.9476,82.55,-0.2419,-0.0678,0.1742,0.088853,27.955,-415.54581,-415.538383,-415.537439,-415.57788,9
129079,N=C1C=NOC(=C1)C#N,3.359,75.1,-0.2683,-0.0911,0.1772,0.078371,25.985,-431.644112,-431.637017,-431.636073,-431.676032,9
129080,N=C1C=NOC(=N)N=C1,3.1022,73.62,-0.2725,-0.1096,0.1629,0.089546,26.722,-448.866572,-448.85929,-448.858346,-448.899116,9
129081,N=C1C=NOC(=N1)C#C,2.3169,75.96,-0.268,-0.0771,0.1908,0.077115,26.899,-431.60482,-431.597481,-431.596537,-431.637041,9
129082,N=C1C=NOC(=N1)C#N,2.0497,69.08,-0.2934,-0.1033,0.1901,0.066459,25.092,-447.700548,-447.693511,-447.692567,-447.73263,9
129083,N=C1C=NOC(=O)C=N1,2.8476,66.6,-0.2864,-0.112,0.1744,0.076991,26.117,-468.76683,-468.759569,-468.758625,-468.799309,9
129084,N=C1C=NOC(=O)N=C1,3.8752,67.4,-0.2879,-0.1144,0.1736,0.077256,25.819,-468.765092,-468.757935,-468.756991,-468.797484,9
129085,N=C1C=NOC(C=O)=C1,2.4527,74.78,-0.2611,-0.0971,0.164,0.089124,26.655,-452.721879,-452.714569,-452.713625,-452.754115,9
129086,N=C1C=NOC(C=O)=N1,1.6167,67.98,-0.2823,-0.1094,0.1729,0.077211,25.828,-468.780577,-468.773282,-468.772338,-468.813074,9
129087,N=C1C=NOC=C1C#C,0.4628,78.73,-0.2358,-0.0654,0.1704,0.08908,27.954,-415.545582,-415.538158,-415.537214,-415.577655,9
129088,N=C1C=NOC=C1C#N,3.8967,71.92,-0.2664,-0.0856,0.1808,0.078774,25.848,-431.648386,-431.641326,-431.640382,-431.680283,9
129089,N=C1C=NOC=C1C=O,2.5294,70.79,-0.2587,-0.0852,0.1735,0.089532,26.586,-452.726035,-452.718717,-452.717773,-452.758299,9
129090,N=C1C=NOC=CC1=O,2.6586,72.23,-0.2603,-0.0907,0.1696,0.089293,26.663,-452.69886,-452.691549,-452.690604,-452.731596,9
129091,N=C1C=NOC=NC1=N,2.1032,71.18,-0.2756,-0.085,0.1905,0.08969,26.666,-448.868162,-448.860799,-448.859855,-448.900861,9
129092,N=C1C=NOC=NC1=O,3.5678,65.83,-0.2711,-0.0928,0.1783,0.077103,25.948,-468.76104,-468.753761,-468.752817,-468.793579,9
129093,N=C1C=NON=C1C#C,2.2286,75.15,-0.2626,-0.0835,0.1791,0.076219,27.396,-431.552555,-431.545187,-431.544243,-431.584679,9
129094,N=C1C=NON=C1C#N,4.5568,68.7,-0.2925,-0.1071,0.1854,0.065689,25.5,-447.651128,-447.644088,-447.643144,-447.683061,9
129095,N=C1C=NON=C1C=O,4.3444,67.32,-0.2666,-0.1049,0.1617,0.076254,26.36,-468.726049,-468.718605,-468.71766,-468.758931,9
129096,N=C1C=NON=CC1=N,0.5705,73.98,-0.2777,-0.0934,0.1843,0.088585,27.147,-448.810671,-448.80326,-448.802316,-448.843528,9
129097,N=C1C=NON=CC1=O,1.8558,69.6,-0.284,-0.1151,0.1688,0.076038,26.426,-468.700799,-468.693433,-468.692489,-468.734207,9
129098,N=C1C=NON=NC1=N,1.0431,74.01,-0.2497,-0.1022,0.1475,0.074717,28.109,-464.852549,-464.844648,-464.843704,-464.885481,9
129099,N=C1C=NON=NC1=O,4.3959,57.39,-0.2803,-0.1236,0.1567,0.061433,28.788,-484.878482,-484.868947,-484.868003,-484.917747,9
129100,N=C1CC2=C(N1)C=NN2,0.3662,73.67,-0.1988,0.0047,0.2035,0.116823,27.144,-413.008516,-413.001574,-413.00063,-413.039817,9
129101,N=C1CC2=C(N1)C=NO2,2.9756,69.96,-0.2166,-0.0239,0.1926,0.10349,26.088,-432.85568,-432.848971,-432.848027,-432.886822,9
129102,N=C1CC2=C(N1)N=NN2,2.0697,70.07,-0.212,-0.0137,0.1983,0.104475,26.248,-429.045011,-429.038164,-429.037219,-429.076367,9
129103,N=C1CC2=C(N1)N=NO2,2.4489,66.95,-0.2274,-0.0515,0.1759,0.090565,25.95,-448.89689,-448.890118,-448.889174,-448.928061,9
129104,N=C1CC2=C(N1)ON=C2,1.5987,70.98,-0.2159,-0.0076,0.2084,0.103138,26.432,-432.863142,-432.856142,-432.855197,-432.895024,9
129105,N=C1CC2=C(N1)ON=N2,1.6088,74.83,-0.2388,-0.0734,0.1654,0.090344,27.555,-448.955168,-448.94756,-448.946616,-448.987825,9
129106,N=C1CC2=C(NN=C2)O1,0.9903,68.93,-0.2229,0.0003,0.2232,0.10445,25.636,-432.885371,-432.878786,-432.877842,-432.916426,9
129107,N=C1CC2=C(NN=N2)N1,5.1866,70.47,-0.2168,-0.0005,0.2164,0.104144,26.469,-429.041759,-429.034937,-429.033993,-429.072943,9
129108,N=C1CC2=C(O1)C=NN2,1.8278,69.1,-0.2223,-0.0061,0.2162,0.104591,25.505,-432.883111,-432.876554,-432.87561,-432.914168,9
129109,N=C1CC2=C(O1)C=NO2,1.2365,65.63,-0.2397,-0.0333,0.2064,0.091123,24.58,-452.729251,-452.72287,-452.721925,-452.760223,9
129110,N=C1CC2=C(O1)N=NN2,4.0456,65.42,-0.2382,-0.0257,0.2125,0.092327,24.499,-448.917799,-448.911422,-448.910477,-448.948741,9
129111,N=C1CC2=C(O1)N=NO2,2.3222,62.67,-0.2506,-0.0621,0.1884,0.0781,24.563,-468.769371,-468.762881,-468.761937,-468.800408,9
129112,N=C1CC2=C(ON=C2)O1,2.198,65.63,-0.2406,-0.0156,0.2249,0.091225,24.583,-452.736172,-452.729788,-452.728843,-452.767135,9
129113,N=C1CC2=C(ON=N2)O1,2.5133,69.55,-0.2563,-0.0875,0.1688,0.077683,26.313,-468.82968,-468.822292,-468.821348,-468.862221,9
129114,N=C1CN2N=CC=C2N1,3.3047,74.7,-0.2122,-0.0026,0.2096,0.116336,26.771,-413.016225,-413.009167,-413.008223,-413.048092,9
129115,N=C1CN2N=CC=C2O1,1.179,69.77,-0.2349,-0.0157,0.2191,0.104315,24.93,-432.88937,-432.882883,-432.881939,-432.920492,9
129116,N=C1CN2N=CN=C2N1,2.1717,69.4,-0.2307,-0.0133,0.2174,0.105009,25.482,-429.079984,-429.073118,-429.072174,-429.111783,9
129117,N=C1CN2N=CN=C2O1,1.6029,64.64,-0.2562,-0.0273,0.2289,0.09294,23.664,-448.950882,-448.944583,-448.943639,-448.981897,9
129118,N=C1CN2N=NC=C2N1,4.5959,70.65,-0.2295,-0.0183,0.2112,0.104068,25.909,-429.04906,-429.042043,-429.041099,-429.081758,9
129119,N=C1CN2N=NC=C2O1,3.0745,65.8,-0.2534,-0.0315,0.222,0.092081,24.056,-448.920224,-448.913882,-448.912938,-448.951224,9
129120,N=C1N=CC(=O)NN=N1,1.7406,66.89,-0.2728,-0.1039,0.1689,0.078331,25.857,-464.947236,-464.940201,-464.939257,-464.979103,9
129121,N=C1N=CC(=O)ON=N1,2.8135,65.21,-0.2864,-0.1228,0.1636,0.063095,26.903,-484.804483,-484.796778,-484.795834,-484.837381,9
129122,N=C1N=CC=NN1C=O,3.9311,71.3,-0.2523,-0.1061,0.1462,0.090611,26.001,-448.938032,-448.930849,-448.929905,-448.970419,9
129123,N=C1N=CC=NNC1=O,4.2843,71.47,-0.2613,-0.094,0.1673,0.091187,26.281,-448.923342,-448.916211,-448.915267,-448.955371,9
129124,N=C1N=CC=NOC1=O,5.5014,65.54,-0.2871,-0.1102,0.1769,0.076975,26.016,-468.765988,-468.758787,-468.757843,-468.798118,9
129125,N=C1N=CN(C=O)N=N1,2.8256,70.85,-0.27,-0.1014,0.1686,0.077698,25.622,-464.958803,-464.951633,-464.950688,-464.991186,9
129126,N=C1N=CN=NN1C=O,2.9377,66.27,-0.2751,-0.1248,0.1503,0.077862,25.516,-464.961718,-464.954441,-464.953497,-464.994724,9
129127,N=C1N=CN=NNC1=O,2.3794,66.88,-0.2694,-0.1087,0.1607,0.078497,25.72,-464.947275,-464.940209,-464.939265,-464.979195,9
129128,N=C1N=CN=NOC1=O,4.5087,62.75,-0.2958,-0.1306,0.1652,0.063998,26.038,-484.800977,-484.793699,-484.792755,-484.833095,9
129129,N=C1N=CNN=C1C#C,4.0252,79.04,-0.2296,-0.065,0.1646,0.090693,27.828,-411.757513,-411.750082,-411.749138,-411.789739,9
129130,N=C1N=CNN=NC1=N,5.3503,71.64,-0.263,-0.0877,0.1753,0.090783,26.724,-445.05042,-445.04313,-445.042185,-445.082666,9
129131,N=C1N=CON=C1C#C,0.8193,73.26,-0.2649,-0.0813,0.1836,0.07729,26.905,-431.603618,-431.596313,-431.595369,-431.635824,9
129132,N=C1N=CON=C1C#N,4.8624,67.01,-0.292,-0.1083,0.1837,0.066755,24.988,-447.701791,-447.694823,-447.693879,-447.733781,9
129133,N=C1N=CON=C1C=O,3.3674,65.28,-0.2684,-0.1072,0.1612,0.077258,25.873,-468.777188,-468.769735,-468.768791,-468.810771,9
129134,N=C1N=CON=CC1=O,2.6672,66.6,-0.2772,-0.1048,0.1724,0.077044,26.054,-468.757847,-468.75053,-468.749586,-468.79063,9
129135,N=C1N=CON=NC1=N,3.5273,62.57,-0.2773,-0.0846,0.1927,0.074895,29.027,-465.038154,-465.028638,-465.027694,-465.077808,9
129136,N=C1N=CON=NC1=O,3.2532,56.55,-0.2881,-0.1036,0.1846,0.062519,28.226,-484.934899,-484.925454,-484.92451,-484.974639,9
129137,N=C1N=NN(C=O)N=N1,2.9922,66.98,-0.272,-0.1134,0.1586,0.064704,25.122,-480.954091,-480.94707,-480.946126,-480.986014,9
129138,N=C1N=NN2CCC2=N1,5.4,73.68,-0.2468,-0.0684,0.1784,0.103027,25.602,-428.998943,-428.992256,-428.991312,-429.030138,9
129139,N=C1N=NNC(=N1)C#C,5.2243,75.87,-0.2562,-0.0812,0.175,0.077836,27.083,-427.77775,-427.770429,-427.769485,-427.809843,9
129140,N=C1N=NNC=C1C#C,4.8599,80.7,-0.2233,-0.0715,0.1518,0.08979,28.333,-411.727444,-411.719874,-411.71893,-411.759873,9
129141,N=C1N=NNC=CC1=O,5.973,72.31,-0.2454,-0.0806,0.1648,0.09019,26.944,-448.884702,-448.877413,-448.876469,-448.916843,9
129142,N=C1N=NNN=C1C#C,2.5602,76.71,-0.2445,-0.0889,0.1556,0.077704,27.256,-427.753914,-427.74643,-427.745486,-427.787299,9
129143,N=C1N=NNN=NC1=N,2.9507,68.89,-0.2723,-0.11,0.1623,0.077153,26.635,-461.041601,-461.034186,-461.033242,-461.07442,9
129144,N=C1N=NOC(=N1)C#C,1.3249,67.64,-0.2741,-0.0739,0.2002,0.058362,33.353,-447.745318,-447.734111,-447.733167,-447.786853,9
129145,N=C1N=NOC(=N1)C#N,4.7562,61.87,-0.3053,-0.1011,0.2041,0.047682,31.663,-463.84395,-463.833025,-463.832081,-463.885331,9
129146,N=C1N=NOC(C=O)=N1,3.7442,60.9,-0.2669,-0.1047,0.1622,0.058088,32.59,-484.918598,-484.907347,-484.906403,-484.960417,9
129147,N=C1N=NOC=C1C#C,1.2719,77.48,-0.2385,-0.0947,0.1438,0.074955,28.818,-431.582378,-431.574434,-431.57349,-431.615231,9
129148,N=C1N=NOC=C1C#N,3.345,66.9,-0.2736,-0.0779,0.1957,0.059419,32.206,-447.771635,-447.760747,-447.759803,-447.812352,9
129149,N=C1N=NOC=C1C=O,3.9805,66.8,-0.2526,-0.0688,0.1838,0.070151,32.938,-468.851331,-468.840202,-468.839258,-468.892368,9
129150,N=C1N=NOC=CC1=O,4.5424,61.68,-0.259,-0.0911,0.1678,0.073764,29.528,-468.863742,-468.854114,-468.85317,-468.903523,9
129151,N=C1N=NOC=NC1=O,3.1831,67.77,-0.2907,-0.1337,0.157,0.058887,26.568,-484.764,-484.75701,-484.756066,-484.795285,9
129152,N=C1N=NON=C1C#C,1.804,72.14,-0.2749,-0.1017,0.1731,0.063166,27.347,-447.586044,-447.578495,-447.577551,-447.618954,9
129153,N=C1N=NON=C1C#N,3.1578,66.21,-0.2975,-0.1254,0.1721,0.052252,25.832,-463.683626,-463.676236,-463.675291,-463.716557,9
129154,N=C1N=NON=C1C=O,3.0594,64.97,-0.2734,-0.1176,0.1558,0.062742,26.799,-484.759917,-484.752125,-484.751181,-484.793327,9
129155,N=C1N=NON=CC1=O,1.8301,71.19,-0.2519,-0.1162,0.1356,0.061936,27.659,-484.744516,-484.73662,-484.735676,-484.777506,9
129156,N=C1N=NON=NC1=N,0.7331,60.53,-0.2879,-0.1246,0.1633,0.061219,29.184,-481.027413,-481.017781,-481.016837,-481.067154,9
129157,N=C1N=NON=NC1=O,1.7154,66.42,-0.3091,-0.1437,0.1654,0.044521,25.306,-500.734208,-500.727484,-500.72654,-500.765324,9
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129177,N=C1NC=NN1CC#C,3.4146,73.74,-0.1971,0.016,0.2131,0.112873,30.765,-412.954793,-412.946353,-412.945409,-412.988836,9
129178,N=C1NC=NN1CC#N,5.8896,68.8,-0.2134,0.0008,0.2142,0.102617,28.635,-429.06139,-429.05335,-429.052406,-429.095201,9
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129180,N=C1NCC2=C1N=NN2,7.4029,71.02,-0.2357,-0.0141,0.2216,0.104998,25.821,-429.04266,-429.035979,-429.035035,-429.073677,9
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129182,[NH2+]=C1NCC2=C1[N-]N=N2,10.6211,72.88,-0.2289,-0.0444,0.1845,0.10417,27.183,-429.038603,-429.03149,-429.030546,-429.069921,9
129183,N=C1NCC2=C1ON=C2,5.8371,71.56,-0.2405,-0.0429,0.1976,0.104146,25.734,-432.859571,-432.852863,-432.851919,-432.890696,9
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129192,N=C1NN=C(N=C1)C#N,4.6976,75.31,-0.2553,-0.1031,0.1522,0.079866,25.862,-427.853149,-427.846131,-427.845187,-427.88494,9
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129194,N=C1NN=C2OCCN12,2.3648,67.77,-0.1979,0.0458,0.2437,0.116358,26.768,-450.129019,-450.121905,-450.12096,-450.160787,9
129195,N=C1NN=CC(=C1)C#C,1.7611,85.05,-0.217,-0.0714,0.1456,0.102269,28.891,-395.70855,-395.701012,-395.700068,-395.740603,9
129196,N=C1NN=CC(=C1)C#N,3.6906,78.0,-0.2376,-0.095,0.1427,0.091972,26.761,-411.810416,-411.803253,-411.802308,-411.842286,9
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129198,N=C1NN=CC(=N)N=C1,2.3856,79.89,-0.2486,-0.088,0.1606,0.103734,27.26,-429.023692,-429.016315,-429.015371,-429.056942,9
129199,N=C1NN=CC(=N1)C#C,3.0334,80.4,-0.229,-0.0937,0.1353,0.090519,27.719,-411.75817,-411.750748,-411.749804,-411.790398,9
129200,N=C1NN=CC(=N1)C#N,2.7266,73.49,-0.2503,-0.1191,0.1313,0.079979,25.772,-427.857058,-427.84997,-427.849026,-427.889137,9
129201,N=C1NN=CC(=O)C=C1,2.4973,78.49,-0.2506,-0.0901,0.1605,0.103306,27.295,-432.867282,-432.860002,-432.859058,-432.899565,9
129202,N=C1NN=CC(=O)C=N1,1.087,73.92,-0.2567,-0.1099,0.1468,0.091142,26.447,-448.914364,-448.907199,-448.906255,-448.946635,9
129203,N=C1NN=CC(C=O)=C1,1.6499,77.52,-0.2293,-0.0942,0.1351,0.102699,27.438,-432.886837,-432.879461,-432.878517,-432.918983,9
129204,N=C1NN=CC(C=O)=N1,3.3625,71.63,-0.2393,-0.1186,0.1207,0.09041,26.631,-448.928173,-448.920715,-448.919771,-448.961003,9
129205,N=C1NN=CC=C1C#C,1.6339,84.6,-0.2132,-0.0728,0.1404,0.102427,28.709,-395.707567,-395.700074,-395.699129,-395.739574,9
129206,N=C1NN=CC=C1C#N,5.1942,77.31,-0.2365,-0.0966,0.1399,0.092099,26.62,-411.810203,-411.803074,-411.802129,-411.842033,9
129207,N=C1NN=CC=C1C=O,3.402,75.96,-0.2288,-0.0969,0.1319,0.102898,27.316,-432.886922,-432.879549,-432.878605,-432.919125,9
129208,N=C1NN=CC=CC1=N,3.265,84.57,-0.2276,-0.077,0.1507,0.115532,27.943,-412.965867,-412.958384,-412.95744,-412.999532,9
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129210,N=C1NN=CC=NC1=N,3.809,76.84,-0.2443,-0.0852,0.159,0.103187,27.384,-429.019741,-429.012396,-429.011452,-429.051996,9
129211,N=C1NN=CC=NC1=O,4.9239,71.46,-0.2536,-0.0928,0.1608,0.090672,26.655,-448.912743,-448.905485,-448.904541,-448.944878,9
129212,N=C1NN=CN1CC#N,3.2605,68.61,-0.2144,0.001,0.2154,0.102528,28.708,-429.060366,-429.052176,-429.051232,-429.094567,9
129213,N=C1NN=CN=C1C#C,1.3772,80.34,-0.2283,-0.0898,0.1384,0.090392,27.806,-411.752012,-411.744612,-411.743668,-411.784073,9
129214,N=C1NN=CN=C1C#N,5.4295,73.27,-0.2521,-0.1156,0.1365,0.079893,25.858,-427.851527,-427.844469,-427.843525,-427.883403,9
129215,N=C1NN=CN=C1C=O,4.3787,71.68,-0.2436,-0.1133,0.1303,0.090465,26.68,-448.924818,-448.917373,-448.916429,-448.957613,9
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129217,N=C1NN=CN=CC1=O,2.9026,73.65,-0.2487,-0.1075,0.1412,0.090632,26.61,-448.902534,-448.895225,-448.894281,-448.935246,9
129218,N=C1NN=NC(=C1)C#C,0.5095,81.38,-0.2391,-0.0846,0.1545,0.089731,28.036,-411.73103,-411.723616,-411.722672,-411.763033,9
129219,N=C1NN=NC(=C1)C#N,4.6964,74.05,-0.2633,-0.1084,0.155,0.079317,26.001,-427.831432,-427.824371,-427.823427,-427.863254,9
129220,N=C1NN=NC(=N)C=C1,2.1148,80.89,-0.2536,-0.0813,0.1723,0.102979,27.458,-429.000213,-428.992758,-428.991814,-429.034404,9
129221,N=C1NN=NC(=N)C=N1,0.6806,76.06,-0.2651,-0.1022,0.1629,0.091218,26.356,-445.051471,-445.044174,-445.04323,-445.085106,9
129222,N=C1NN=NC(=N)N=C1,3.5374,73.24,-0.2579,-0.0911,0.1669,0.090626,26.777,-445.046962,-445.039759,-445.038815,-445.079071,9
129223,N=C1NN=NC(=N1)C#C,0.9953,76.13,-0.2565,-0.1064,0.1501,0.078126,26.837,-427.784343,-427.777043,-427.776099,-427.816484,9
129224,N=C1NN=NC(=N1)C#N,3.3817,68.94,-0.2802,-0.1326,0.1477,0.067545,24.928,-443.881608,-443.874642,-443.873698,-443.913561,9
129225,N=C1NN=NC(=O)C=C1,2.933,72.7,-0.2506,-0.0971,0.1535,0.090001,26.963,-448.889107,-448.88178,-448.880836,-448.921573,9
129226,N=C1NN=NC(=O)C=N1,2.8016,67.7,-0.2614,-0.1071,0.1543,0.078137,25.996,-464.938794,-464.931647,-464.930703,-464.970994,9
129227,N=C1NN=NC(=O)N=C1,4.0234,66.63,-0.2609,-0.1017,0.1592,0.078213,25.994,-464.942789,-464.935686,-464.934742,-464.974774,9
129228,N=C1NN=NC(C=O)=C1,3.5299,73.45,-0.2559,-0.1027,0.1531,0.089913,26.774,-448.90588,-448.898544,-448.8976,-448.938138,9
129229,N=C1NN=NC(C=O)=N1,2.1019,66.7,-0.2685,-0.1287,0.1397,0.078151,25.776,-464.957511,-464.950191,-464.949247,-464.990146,9
129230,N=C1NN=NC=C1C#C,0.8561,80.52,-0.2355,-0.0895,0.1461,0.089997,27.897,-411.731796,-411.724388,-411.723444,-411.763801,9
129231,N=C1NN=NC=C1C#N,4.0594,73.04,-0.262,-0.1137,0.1483,0.079613,25.85,-427.832616,-427.825558,-427.824614,-427.864454,9
129232,N=C1NN=NC=C1C=O,3.3887,71.3,-0.2542,-0.1121,0.1421,0.090329,26.623,-448.909122,-448.901775,-448.900831,-448.941412,9
129233,N=C1NN=NC=CC1=N,1.2881,79.8,-0.2531,-0.0925,0.1606,0.102687,27.402,-428.98666,-428.979174,-428.978229,-429.020322,9
129234,N=C1NN=NC=CC1=O,2.1195,74.96,-0.2625,-0.1076,0.155,0.090223,26.627,-448.879019,-448.871614,-448.87067,-448.912684,9
129235,N=C1NN=NC=NC1=N,2.4463,72.02,-0.2579,-0.1002,0.1578,0.090528,26.782,-445.044096,-445.036786,-445.035842,-445.076417,9
129236,N=C1NN=NN1C1CC1,0.9471,73.36,-0.2111,-0.0177,0.1934,0.125488,29.351,-430.198768,-430.190817,-430.189873,-430.232417,9
129237,N=C1NN=NN1CC#C,1.4576,70.11,-0.2221,-0.0213,0.2008,0.100584,29.838,-428.974015,-428.965665,-428.964721,-429.008117,9
129238,N=C1NN=NN1CC#N,4.4153,65.3,-0.2386,-0.0372,0.2013,0.09022,27.793,-445.078406,-445.07044,-445.069496,-445.11227,9
129239,N=C1NN=NN1CC=O,3.7698,65.89,-0.2296,-0.0416,0.188,0.100232,28.84,-466.155207,-466.146831,-466.145887,-466.18992,9
129240,N=C1OC2=C(O1)C=NN2,2.91,62.6,-0.2235,0.0057,0.2292,0.08037,24.204,-468.798187,-468.791897,-468.790953,-468.828928,9
129241,N=C1OC2=C(O1)C=NO2,0.2043,59.55,-0.2405,-0.0312,0.2093,0.067006,23.204,-488.644598,-488.638518,-488.637574,-488.675228,9
129242,N=C1OC2=C(O1)N=NO2,0.6593,64.64,-0.2504,-0.1144,0.136,0.053409,25.003,-504.741869,-504.734779,-504.733835,-504.774005,9
129243,N=C1OC=NN1C1CC1,1.5906,72.94,-0.2064,0.0006,0.2071,0.125336,28.718,-434.053658,-434.045951,-434.045007,-434.087006,9
129244,N=C1OC=NN1CC#C,1.4996,69.65,-0.2201,-0.0018,0.2183,0.100533,29.12,-432.829293,-432.82121,-432.820266,-432.863203,9
129245,N=C1OC=NN1CC#N,3.9861,64.78,-0.2374,-0.0167,0.2207,0.090193,27.062,-448.934358,-448.926647,-448.925703,-448.968043,9
129246,N=C1OC=NN1CC=O,3.2517,65.47,-0.2268,-0.0371,0.1897,0.100174,28.134,-470.010485,-470.002367,-470.001423,-470.044909,9
129247,N=C1OCC2=C1C=NN2,4.4294,70.63,-0.243,-0.0066,0.2364,0.105228,25.116,-432.891813,-432.885316,-432.884372,-432.922768,9
129248,N=C1OCC2=C1C=NO2,2.2127,66.78,-0.2599,-0.0354,0.2245,0.091798,24.246,-452.739282,-452.732938,-452.731994,-452.770168,9
129249,N=C1OCC2=C1N=NO2,1.6222,70.58,-0.2558,-0.0877,0.1681,0.077632,26.451,-468.817136,-468.809703,-468.808759,-468.84959,9
129250,N=C1OCC2=C1NN=C2,1.7789,71.18,-0.2462,-0.0305,0.2157,0.105463,24.978,-432.893621,-432.887167,-432.886223,-432.924535,9
129251,N=C1OCC2=C1ON=C2,4.5643,67.77,-0.262,-0.0572,0.2048,0.091971,24.11,-452.735916,-452.729598,-452.728654,-452.766782,9
129252,N=C1OCC2=C1ON=N2,3.6274,64.64,-0.2747,-0.0814,0.1933,0.078874,24.184,-468.773686,-468.76723,-468.766286,-468.804646,9
129253,N=C1OCC2=CC=NN12,4.5309,71.17,-0.2586,-0.0222,0.2364,0.104767,24.581,-432.896034,-432.889654,-432.88871,-432.926943,9
129254,N=C1OCC2=CN=NN12,5.6683,66.72,-0.2764,-0.0438,0.2326,0.092449,23.761,-448.925698,-448.919411,-448.918467,-448.956589,9
129255,N=C1OCC2=NC=NN12,3.1844,66.14,-0.2744,-0.0366,0.2378,0.093208,23.454,-448.954255,-448.948043,-448.947099,-448.985067,9
129256,N=C1ON=C(C=C1)C#C,3.2179,80.61,-0.2427,-0.0871,0.1556,0.088526,28.231,-415.552846,-415.545347,-415.544402,-415.58503,9
129257,N=C1ON=C(C=C1)C#N,2.794,73.91,-0.2671,-0.1102,0.1569,0.078081,26.224,-431.652864,-431.645719,-431.644775,-431.684861,9
129258,N=C1ON=C(C=N1)C#C,3.7443,76.59,-0.2595,-0.1101,0.1494,0.076419,27.292,-431.59642,-431.588957,-431.588013,-431.629446,9
129259,N=C1ON=C(C=N1)C#N,0.6114,69.94,-0.2869,-0.1342,0.1527,0.065891,25.353,-447.694242,-447.68712,-447.686176,-447.727117,9
129260,N=C1ON=C(C=O)C=C1,0.336,73.39,-0.2592,-0.1021,0.1571,0.089111,26.816,-452.735389,-452.728078,-452.727134,-452.767585,9
129261,N=C1ON=C(C=O)C=N1,2.0417,68.92,-0.2783,-0.1304,0.1478,0.076407,26.172,-468.767822,-468.760362,-468.759418,-468.801343,9
129262,N=C1ON=C(C=O)N=C1,2.4139,68.4,-0.2792,-0.1215,0.1578,0.076627,26.163,-468.772326,-468.764938,-468.763994,-468.805004,9
129263,N=C1ON=C(CC#C)O1,2.3404,66.92,-0.2576,-0.0132,0.2444,0.08757,28.472,-452.695631,-452.687737,-452.686793,-452.728832,9
129264,N=C1ON=C(CC#N)O1,2.5542,62.11,-0.2722,-0.0315,0.2407,0.07717,26.49,-468.798519,-468.790976,-468.790032,-468.831585,9
129265,N=C1ON=C(CC=O)O1,1.0889,62.37,-0.2651,-0.0503,0.2148,0.087373,27.434,-489.874747,-489.866801,-489.865857,-489.908874,9
129266,N=C1ON=C(N=C1)C#C,1.0944,76.34,-0.2591,-0.104,0.1551,0.076542,27.288,-431.596494,-431.589091,-431.588147,-431.628784,9
129267,N=C1ON=C(N=C1)C#N,3.3562,69.52,-0.2881,-0.1275,0.1606,0.066069,25.313,-447.695178,-447.68813,-447.687185,-447.727261,9
129268,N=C1ON=C(NC=O)O1,3.7031,60.96,-0.2535,-0.0419,0.2116,0.077179,26.555,-505.943316,-505.935792,-505.934848,-505.976194,9
129269,N=C1ON=C(O1)C1CC1,3.2313,69.74,-0.2461,-0.0106,0.2356,0.112933,27.811,-453.923442,-453.915907,-453.914963,-453.956599,9
129270,N=C1ON=C(O1)C1CN1,1.6165,66.56,-0.2552,-0.0228,0.2324,0.101869,26.782,-469.96174,-469.954471,-469.953527,-469.994097,9
129271,N=C1ON=C(O1)C1CO1,2.7398,62.08,-0.2608,-0.0352,0.2257,0.088775,26.108,-489.835704,-489.828435,-489.827491,-489.868435,9
129272,N=C1ON=C(O1)N1CC1,3.7464,66.77,-0.2416,0.0035,0.2451,0.101399,26.792,-469.958544,-469.951244,-469.9503,-469.990951,9
129273,N=C1ON=C(OC=O)O1,1.6475,56.7,-0.2708,-0.0557,0.2151,0.064284,25.509,-525.812522,-525.805135,-525.804191,-525.845394,9
129274,N=C1ON=C2C3CC3N12,4.3528,68.75,-0.2289,-0.0156,0.2133,0.102381,25.545,-432.78462,-432.778154,-432.777209,-432.815529,9
129275,N=C1ON=C2C=CCN12,4.5575,71.61,-0.219,-0.0523,0.1666,0.103558,25.423,-432.86723,-432.860658,-432.859713,-432.89835,9
129276,N=C1ON=C2CC=CN12,3.8865,71.69,-0.2159,-0.0255,0.1904,0.102997,25.832,-432.863808,-432.857178,-432.856234,-432.894902,9
129277,N=C1ON=C2CCCN12,4.5962,71.7,-0.2172,0.0078,0.225,0.127421,27.178,-434.074474,-434.067348,-434.066404,-434.106282,9
129278,N=C1ON=C2NCCN12,5.2601,68.5,-0.2119,0.0352,0.2472,0.116146,26.74,-450.117299,-450.110263,-450.109319,-450.148945,9
129279,N=C1ON=C2OCCN12,4.7739,64.37,-0.2244,0.0279,0.2523,0.103487,25.566,-469.988615,-469.981707,-469.980762,-470.020367,9
129280,N=C1ON=CC(=C1)C#C,3.3096,81.44,-0.2432,-0.0922,0.151,0.088559,28.21,-415.556088,-415.548565,-415.547621,-415.588304,9
129281,N=C1ON=CC(=C1)C#N,1.0501,74.23,-0.2675,-0.1167,0.1509,0.078183,26.144,-431.655896,-431.648728,-431.647784,-431.687949,9
129282,N=C1ON=CC(=N)C=C1,1.3632,80.16,-0.2717,-0.0913,0.1804,0.101808,27.463,-432.821833,-432.814354,-432.81341,-432.855119,9
129283,N=C1ON=CC(=N)N=C1,0.9691,73.3,-0.2792,-0.1041,0.1751,0.089465,26.857,-448.872314,-448.864975,-448.864031,-448.904778,9
129284,N=C1ON=CC(=N1)C#C,4.1018,76.92,-0.2609,-0.1141,0.1469,0.076377,27.235,-431.597745,-431.59025,-431.589306,-431.63065,9
129285,N=C1ON=CC(=N1)C#N,2.832,69.82,-0.285,-0.1407,0.1443,0.065764,25.354,-447.694051,-447.686865,-447.685921,-447.726991,9
129286,N=C1ON=CC(=O)C=C1,0.9626,73.82,-0.2736,-0.1096,0.1639,0.089069,26.831,-452.711339,-452.703875,-452.702931,-452.745048,9
129287,N=C1ON=CC(=O)C=N1,1.0885,67.52,-0.2802,-0.127,0.1532,0.076792,26.141,-468.754242,-468.74704,-468.746096,-468.786601,9
129288,N=C1ON=CC(=O)N=C1,2.005,66.46,-0.2796,-0.1138,0.1659,0.076825,26.19,-468.76278,-468.755565,-468.754621,-468.794935,9
129289,N=C1ON=CC(C=O)=C1,1.3831,73.74,-0.2601,-0.1136,0.1466,0.088918,26.841,-452.733911,-452.726528,-452.725584,-452.766238,9
129290,N=C1ON=CC(C=O)=N1,4.0288,67.95,-0.2741,-0.1385,0.1356,0.076146,26.234,-468.766015,-468.758436,-468.757492,-468.800054,9
129291,N=C1ON=CC=C1C#C,3.136,80.3,-0.2402,-0.0927,0.1475,0.088706,28.065,-415.554476,-415.546985,-415.546041,-415.586683,9
129292,N=C1ON=CC=C1C#N,4.1944,72.95,-0.266,-0.1174,0.1485,0.078271,26.082,-431.654793,-431.647639,-431.646695,-431.68684,9
129293,N=C1ON=CC=C1C=O,1.8641,71.11,-0.2574,-0.1155,0.1419,0.089055,26.812,-452.732467,-452.725052,-452.724108,-452.764933,9
129294,N=C1ON=CC=CC1=N,2.5404,76.15,-0.2639,-0.0947,0.1692,0.101851,27.421,-432.82341,-432.816035,-432.815091,-432.855957,9
129295,N=C1ON=CC=CC1=O,4.1996,71.07,-0.2647,-0.1116,0.1532,0.088762,26.997,-452.705733,-452.69827,-452.697325,-452.738561,9
129296,N=C1ON=CC=NC1=N,3.9937,71.02,-0.2737,-0.1037,0.1699,0.089307,26.771,-448.866112,-448.858725,-448.857781,-448.898855,9
129297,N=C1ON=CC=NC1=O,4.3468,65.58,-0.2786,-0.1113,0.1673,0.076679,26.132,-468.757756,-468.750402,-468.749458,-468.790673,9
129298,N=C1ON=CN1C1CC1,3.6772,70.93,-0.2235,0.0017,0.2252,0.125334,28.611,-434.038524,-434.030863,-434.029919,-434.071511,9
129299,N=C1ON=CN1CC#C,3.4665,69.86,-0.2282,-0.0001,0.2281,0.100375,29.101,-432.815034,-432.80691,-432.805966,-432.849353,9
129300,N=C1ON=CN1CC#N,2.3795,65.09,-0.2457,-0.0192,0.2265,0.089905,27.132,-448.917639,-448.909908,-448.908964,-448.951508,9
129301,N=C1ON=CN1CC=O,1.3567,65.13,-0.2372,-0.0501,0.1871,0.100036,28.162,-469.993845,-469.985733,-469.984789,-470.028387,9
129302,N=C1ON=CN=C1C#C,1.355,75.61,-0.2605,-0.111,0.1494,0.076741,27.11,-431.598641,-431.591237,-431.590292,-431.631002,9
129303,N=C1ON=CN=C1C#N,3.1441,68.55,-0.2864,-0.138,0.1484,0.066128,25.275,-447.695411,-447.688323,-447.687379,-447.727583,9
129304,N=C1ON=CN=C1C=O,1.6548,66.5,-0.2693,-0.1334,0.1359,0.076708,26.112,-468.769898,-468.762386,-468.761442,-468.803301,9
129305,N=C1ON=CN=CC1=N,2.8493,70.41,-0.2731,-0.104,0.1691,0.089388,26.781,-448.862913,-448.855644,-448.8547,-448.895175,9
129306,N=C1ON=CN=CC1=O,1.9316,65.61,-0.278,-0.1227,0.1553,0.076777,26.165,-468.751003,-468.743767,-468.742822,-468.783437,9
129307,N=C1ON=NC(=C1)C#C,2.5848,78.37,-0.2601,-0.1095,0.1506,0.075532,28.023,-431.585971,-431.578357,-431.577413,-431.618356,9
129308,N=C1ON=NC(=C1)C#N,2.0438,70.96,-0.2885,-0.1343,0.1541,0.065071,26.017,-447.683876,-447.67661,-447.675666,-447.716084,9
129309,N=C1ON=NC(=N)C=C1,1.3796,76.45,-0.2681,-0.1093,0.1589,0.08827,27.822,-448.86089,-448.853365,-448.852421,-448.89323,9
129310,N=C1ON=NC(=N)C=N1,2.6046,71.27,-0.2844,-0.1284,0.1561,0.076356,26.738,-464.902638,-464.895295,-464.894351,-464.935014,9
129311,N=C1ON=NC(=N)N=C1,1.2299,71.29,-0.2791,-0.1147,0.1643,0.075968,27.301,-464.910091,-464.902583,-464.901639,-464.942364,9
129312,N=C1ON=NC(=N1)C#C,2.4861,73.53,-0.2771,-0.13,0.1471,0.063441,27.027,-447.629568,-447.62201,-447.621066,-447.662565,9
129313,N=C1ON=NC(=N1)C#N,2.4391,66.16,-0.3033,-0.1578,0.1455,0.052846,25.132,-463.723622,-463.716409,-463.715465,-463.756379,9
129314,N=C1ON=NC(=O)C=C1,1.9669,70.7,-0.2732,-0.1215,0.1517,0.075209,27.617,-468.753138,-468.745481,-468.744537,-468.785616,9
129315,N=C1ON=NC(=O)C=N1,1.1289,62.06,-0.2845,-0.1288,0.1556,0.063457,26.254,-484.787664,-484.780327,-484.779383,-484.820038,9
129316,N=C1ON=NC(=O)N=C1,2.5742,58.13,-0.3005,-0.1159,0.1846,0.06253,28.127,-484.942758,-484.933371,-484.932427,-484.982356,9
129317,N=C1ON=NC(C=O)=C1,0.6731,69.37,-0.2793,-0.1312,0.1481,0.075761,26.821,-468.763768,-468.756234,-468.75529,-468.796321,9
129318,N=C1ON=NC(C=O)=N1,2.4744,64.05,-0.2852,-0.1524,0.1328,0.063378,26.069,-484.800728,-484.79317,-484.792226,-484.833884,9
129319,N=C1ON=NC=C1C#C,2.6337,76.94,-0.2606,-0.1133,0.1473,0.075766,27.914,-431.58598,-431.578371,-431.577427,-431.61837,9
129320,N=C1ON=NC=C1C#N,2.278,69.33,-0.2882,-0.1388,0.1495,0.065282,25.971,-447.684078,-447.676793,-447.675849,-447.716317,9
129321,N=C1ON=NC=C1C=O,0.3242,66.91,-0.2753,-0.1344,0.1408,0.076021,26.755,-468.761525,-468.753918,-468.752974,-468.794384,9
129322,N=C1ON=NC=CC1=N,2.4276,74.76,-0.2679,-0.1165,0.1514,0.088554,27.748,-448.858248,-448.850648,-448.849704,-448.890819,9
129323,N=C1ON=NC=CC1=O,3.6276,68.66,-0.2758,-0.128,0.1478,0.075561,27.144,-468.737768,-468.730231,-468.729287,-468.770605,9
129324,N=C1ON=NC=NC1=N,3.2518,67.97,-0.2839,-0.1222,0.1617,0.076276,26.888,-464.902388,-464.895059,-464.894115,-464.934419,9
129325,N=C1ON=NC=NC1=O,3.5948,62.66,-0.2853,-0.131,0.1543,0.063623,26.326,-484.793575,-484.78625,-484.785305,-484.825669,9
129326,N=C1ON=NN1C1CC1,2.2576,69.71,-0.2383,-0.0429,0.1954,0.112615,28.037,-450.061183,-450.053537,-450.052593,-450.095002,9
129327,N=C1ON=NN1CC#C,1.8401,66.65,-0.2518,-0.0468,0.205,0.087767,28.498,-448.835989,-448.827975,-448.82703,-448.869911,9
129328,N=C1ON=NN1CC#N,3.1145,61.89,-0.2693,-0.0631,0.2061,0.077314,26.529,-464.938468,-464.930807,-464.929862,-464.972157,9
129329,N=C1ON=NN1CC=O,1.1196,62.43,-0.2579,-0.0602,0.1977,0.08734,27.577,-486.016277,-486.008204,-486.00726,-486.05082,9
129330,c1c(nncn1)NC=N,5.177,76.18,-0.2275,-0.0674,0.1601,0.10296,26.943,-429.047965,-429.040438,-429.039493,-429.081197,9
129331,c1c(ncnn1)NC=N,2.6577,78.13,-0.2412,-0.0691,0.1721,0.103788,26.554,-429.067267,-429.059957,-429.059013,-429.09956,9
129332,c1c(nnnn1)NC=N,4.1153,74.57,-0.2584,-0.0896,0.1687,0.090053,26.46,-445.059178,-445.051763,-445.050819,-445.091677,9
129333,c1cnnc(n1)NC=N,4.0996,76.62,-0.228,-0.0674,0.1606,0.103308,26.634,-429.055881,-429.048489,-429.047545,-429.088685,9
129334,c1nc(nnn1)NC=N,5.6027,71.88,-0.2471,-0.0835,0.1636,0.090896,25.937,-445.084159,-445.076778,-445.075834,-445.117044,9
129335,N=C1[N-]N=C(NC=[NH2+])O1,11.8935,102.94,-0.1549,-0.0728,0.0821,0.101063,30.005,-466.135691,-466.127441,-466.126497,-466.169037,9
129336,N=C1[N-]C(NC=[NH2+])=NO1,14.7548,76.64,-0.1517,-0.0825,0.0692,0.102277,29.39,-466.13463,-466.12658,-466.125636,-466.167732,9
129337,N=CNC1=NOC(=N)O1,4.5372,65.74,-0.2403,-0.0229,0.2174,0.089532,27.736,-486.04465,-486.036913,-486.035969,-486.077566,9
129338,C(=N)Nc1noc(=O)o1,6.3272,60.37,-0.2598,-0.0293,0.2305,0.077639,26.529,-505.951603,-505.944084,-505.943139,-505.984369,9
129339,[NH2+]=CNCC1=N[N-]N=N1,15.8592,72.82,-0.2162,-0.0684,0.1478,0.113241,28.509,-446.256138,-446.248027,-446.247083,-446.289921,9
129340,N=COC1=CN=CN=N1,0.3214,70.87,-0.2512,-0.0856,0.1656,0.090338,25.67,-448.927777,-448.920422,-448.919478,-448.961055,9
129341,N=COC1=CN=NC=N1,2.8745,70.85,-0.2513,-0.0782,0.1731,0.090559,25.556,-448.932348,-448.925077,-448.924133,-448.965077,9
129342,N=COC1=CN=NN=N1,2.8766,67.19,-0.2699,-0.1005,0.1695,0.076805,25.496,-464.923079,-464.915685,-464.914741,-464.956105,9
129343,N=COC1=NC=CN=N1,2.7024,71.15,-0.2513,-0.0858,0.1655,0.09034,25.57,-448.930508,-448.923175,-448.922231,-448.963905,9
129344,N=COC1=NC=NN=N1,0.5072,66.7,-0.2686,-0.1028,0.1657,0.077875,24.947,-464.956466,-464.949194,-464.94825,-464.989411,9
129345,N=COC1=NNC(=N)N1,2.3101,68.94,-0.2074,-0.0119,0.1955,0.102181,29.24,-466.186958,-466.178827,-466.177882,-466.220367,9
129346,N=COC1=NNC(=O)N1,2.488,63.35,-0.2289,-0.0157,0.2132,0.090153,28.086,-486.097603,-486.089522,-486.088578,-486.131322,9
129347,N=COC1=NOC(=N)O1,3.0483,61.61,-0.2606,-0.0357,0.225,0.076734,26.392,-505.914147,-505.90656,-505.905616,-505.94742,9
129348,N=COC1=NOC(=O)N1,3.3525,59.91,-0.2631,-0.0317,0.2313,0.077318,26.661,-505.952279,-505.944518,-505.943574,-505.98681,9
129349,N=COC1=NOC(=O)O1,3.7065,56.39,-0.2875,-0.0423,0.2452,0.064848,25.187,-525.820888,-525.813506,-525.812562,-525.854088,9
129350,N=COCC1=CC=NN1,3.3614,72.63,-0.2474,0.005,0.2525,0.126273,28.859,-434.077842,-434.069644,-434.0687,-434.112496,9
129351,N=COCC1=CC=NO1,1.3552,69.09,-0.2664,-0.0226,0.2437,0.11284,27.999,-453.927495,-453.919447,-453.918503,-453.961947,9
129352,N=COCC1=CN=NN1,5.0749,68.9,-0.2647,-0.0155,0.2493,0.113867,28.03,-450.109416,-450.101303,-450.100359,-450.144144,9
129353,N=COCC1=CN=NO1,3.1512,65.84,-0.2819,-0.0493,0.2326,0.10009,27.718,-469.968373,-469.960302,-469.959357,-470.002779,9
129354,N=COCC1=CNN=C1,1.4283,72.12,-0.2482,0.0102,0.2585,0.126328,28.89,-434.075986,-434.067751,-434.066807,-434.111138,9
129355,N=COCC1=CNN=N1,1.0854,69.63,-0.2596,-0.0061,0.2535,0.113693,28.163,-450.113974,-450.105648,-450.104704,-450.149448,9
129356,N=COCC1=CON=C1,3.2331,68.33,-0.2683,-0.0205,0.2478,0.113027,27.901,-453.924124,-453.916089,-453.915145,-453.958645,9
129357,N=COCC1=CON=N1,3.1467,66.14,-0.277,-0.0455,0.2314,0.10003,27.623,-469.967455,-469.959163,-469.958219,-470.003484,9
129358,N=COCC1=NC=NN1,3.2902,69.18,-0.2643,-0.0043,0.2599,0.114518,27.781,-450.141666,-450.133414,-450.13247,-450.17702,9
129359,N=COCC1=NC=NO1,3.3678,65.2,-0.2792,-0.0464,0.2327,0.101467,26.832,-469.98958,-469.981638,-469.980694,-470.024404,9
129360,N=COCC1=NNC=C1,3.5855,74.18,-0.2506,0.0147,0.2653,0.125844,29.179,-434.07773,-434.069304,-434.068359,-434.113282,9
129361,N=COCC1=NNC=N1,5.2173,68.75,-0.2562,-0.0058,0.2504,0.114874,27.729,-450.14022,-450.132242,-450.131298,-450.174447,9
129362,N=COCC1=NNN=C1,3.2318,69.6,-0.2645,-0.0118,0.2526,0.11432,27.906,-450.11815,-450.109842,-450.108898,-450.154207,9
129363,N=COCC1=NOC=C1,2.3534,70.01,-0.2707,-0.0194,0.2512,0.11259,28.164,-453.926733,-453.918434,-453.91749,-453.962632,9
129364,N=COCC1=NOC=N1,3.7282,64.95,-0.2711,-0.0409,0.2302,0.101583,26.817,-469.990125,-469.982307,-469.981363,-470.024151,9
129365,N=COCC1=NON=C1,4.0231,66.03,-0.2831,-0.0534,0.2297,0.100384,27.29,-469.949663,-469.941443,-469.940499,-469.985662,9
129366,N=COCC1=NON=N1,3.3465,62.1,-0.2837,-0.0855,0.1983,0.088323,26.545,-485.991673,-485.983816,-485.982871,-486.026,9
129367,c1c(c(on1)C(=N)N)N,2.3296,73.43,-0.208,-0.0333,0.1747,0.114428,30.87,-450.129727,-450.121691,-450.120747,-450.162139,9
129368,c1(c(nno1)N)C(=N)N,3.918,70.03,-0.2181,-0.0533,0.1648,0.101854,30.392,-466.174852,-466.166844,-466.1659,-466.20727,9
129369,c1(c([nH]nn1)N)C(=N)N,2.5975,71.9,-0.2119,0.0025,0.2144,0.11546,30.89,-446.324825,-446.316789,-446.315845,-446.357131,9
129370,c1(c(onn1)N)C(=N)N,3.2594,69.58,-0.2206,-0.0199,0.2007,0.100785,31.378,-466.190624,-466.182078,-466.181133,-466.223714,9
129371,NC(=[NH2+])C1=C([O-])C=NN1,6.3214,76.51,-0.1875,-0.0414,0.1461,0.114488,30.846,-450.151498,-450.143419,-450.142475,-450.183888,9
129372,NC(=[NH2+])C1=C(O)N=N[N-]1,8.8417,70.63,-0.2208,-0.0408,0.18,0.102673,30.534,-466.193449,-466.185324,-466.18438,-466.225933,9
129373,NC(=[NH2+])C1=C([O-])ON=C1,8.5633,69.96,-0.213,-0.034,0.1789,0.102111,29.783,-470.038212,-470.030361,-470.029417,-470.070437,9
129374,c1c(onc1N)C(=N)N,2.6238,71.92,-0.2364,-0.0398,0.1967,0.114153,31.228,-450.130652,-450.122358,-450.121414,-450.164058,9
129375,c1c(onc1O)C(=N)N,1.969,68.28,-0.2432,-0.0413,0.2019,0.101851,29.761,-470.008845,-470.000946,-470.000002,-470.041512,9
129376,c1c(nncn1)C(=N)N,2.2097,72.83,-0.2449,-0.0775,0.1675,0.103369,27.72,-429.066391,-429.058952,-429.058007,-429.098543,9
129377,c1c(ncnn1)C(=N)N,4.7062,72.75,-0.2422,-0.0849,0.1573,0.103333,27.723,-429.065845,-429.058397,-429.057453,-429.09802,9
129378,c1c(nnnn1)C(=N)N,2.3489,68.72,-0.2602,-0.1098,0.1504,0.089558,27.7,-445.054589,-445.046997,-445.046053,-445.087324,9
129379,c1c(c(no1)N)C(=N)N,2.599,69.64,-0.2422,-0.0256,0.2166,0.115208,30.299,-450.129304,-450.121399,-450.120455,-450.161746,9
129380,c1c(c(no1)O)C(=N)N,7.1338,66.68,-0.2466,-0.0369,0.2096,0.102274,28.688,-470.014906,-470.007406,-470.006462,-470.047001,9
129381,c1(nc(no1)N)C(=N)N,4.6015,67.77,-0.2417,-0.0485,0.1932,0.102669,30.009,-466.196294,-466.18827,-466.187326,-466.229019,9
129382,NC(=[NH2+])C1=NC(O)=N[N-]1,6.8467,73.84,-0.2016,-0.0467,0.1549,0.103233,30.145,-466.219405,-466.211366,-466.210422,-466.25187,9
129383,c1(nc(no1)O)C(=N)N,5.7091,63.42,-0.2572,-0.0587,0.1985,0.090246,28.651,-486.070389,-486.062631,-486.061687,-486.102986,9
129384,c1cnnc(n1)C(=N)N,1.1757,73.36,-0.2415,-0.0777,0.1638,0.103087,27.65,-429.058776,-429.051394,-429.05045,-429.090982,9
129385,c1nc(nnn1)C(=N)N,2.3779,68.71,-0.2558,-0.1011,0.1547,0.090326,27.259,-445.082853,-445.075372,-445.074428,-445.115275,9
129386,NC(=[NH2+])C1=N[N-]C(=N)O1,7.0805,84.39,-0.1977,-0.0705,0.1272,0.102498,29.848,-466.188483,-466.18061,-466.179665,-466.220835,9
129387,c1(nc([nH]n1)N)C(=N)N,6.1645,70.24,-0.2208,-0.0102,0.2106,0.116084,30.983,-446.347153,-446.338928,-446.337984,-446.379932,9
129388,c1(nc([nH]n1)O)C(=N)N,4.291,66.26,-0.2262,-0.0126,0.2136,0.103497,29.567,-466.219804,-466.211955,-466.211011,-466.252401,9
129389,c1c(c(n[nH]1)C(=N)N)N,4.8258,74.58,-0.2071,-0.0068,0.2003,0.128381,31.188,-430.272467,-430.264396,-430.263452,-430.305029,9
129390,c1(c(n[nH]n1)N)C(=N)N,2.7871,70.41,-0.2248,-0.0246,0.2003,0.116895,29.947,-446.321341,-446.313493,-446.312549,-446.353714,9
129391,c1(c(n[nH]n1)O)C(=N)N,4.6273,67.07,-0.2298,-0.0292,0.2006,0.103826,28.853,-466.210363,-466.202749,-466.201805,-466.242408,9
129392,NC(=[NH2+])C1=NOC(=N)[N-]1,11.3447,72.52,-0.1658,-0.072,0.0938,0.102209,30.012,-466.165311,-466.157358,-466.156414,-466.197873,9
129393,NC(=N)C1=NOC(=N)O1,4.4539,64.81,-0.2592,-0.0581,0.2011,0.08943,28.603,-486.052033,-486.044263,-486.043319,-486.084787,9
129394,c1(noc(=O)o1)C(=N)N,2.9323,59.15,-0.2686,-0.0717,0.1969,0.077806,27.339,-505.961874,-505.954323,-505.953379,-505.99449,9
129395,c1c(noc1N)C(=N)N,4.1114,71.21,-0.2271,-0.0227,0.2044,0.114012,31.429,-450.132739,-450.124401,-450.123457,-450.166013,9
129396,c1(nc(on1)N)C(=N)N,5.6005,66.83,-0.2337,-0.0274,0.2063,0.102438,30.255,-466.198013,-466.189935,-466.188991,-466.230848,9
129397,c1c(c(no1)C(=N)N)N,4.8289,70.14,-0.228,-0.0359,0.1921,0.115107,30.174,-450.11957,-450.111651,-450.110707,-450.152173,9
129398,c1(c(non1)N)C(=N)N,4.1176,67.16,-0.2357,-0.05,0.1856,0.102252,30.223,-466.162225,-466.154276,-466.153332,-466.194596,9
129399,NC(=[NH2+])CC1=N[N-]N=N1,8.7077,67.27,-0.269,0.0029,0.2719,0.114543,29.09,-446.305621,-446.297576,-446.296632,-446.339435,9
129400,NC(=[NH2+])N1C=C([O-])C=N1,9.4148,85.55,-0.1595,-0.0477,0.1119,0.113149,31.684,-450.113355,-450.10509,-450.104146,-450.146017,9
129401,c1n[nH]c(=O)n1C(=N)N,1.4108,64.78,-0.2381,-0.0088,0.2293,0.103688,28.654,-466.2411,-466.233512,-466.232568,-466.273336,9
129402,c1noc(=O)n1C(=N)N,3.9998,61.14,-0.2595,-0.0239,0.2356,0.090501,27.654,-486.095021,-486.08758,-486.086636,-486.127279,9
129403,c1[nH]c(=O)n(n1)C(=N)N,5.0081,66.36,-0.2252,-0.0056,0.2197,0.103165,28.996,-466.228646,-466.220903,-466.219959,-466.261348,9
129404,c1nn(c(=O)o1)C(=N)N,5.2804,62.2,-0.2437,-0.0188,0.2249,0.09047,27.808,-486.100072,-486.092531,-486.091587,-486.132686,9
129405,NC(=[NH2+])N1N=NC=C1[O-],7.8775,68.66,-0.1891,-0.0373,0.1518,0.101021,29.661,-466.197723,-466.189617,-466.188672,-466.230892,9
129406,c1(=O)[nH]nnn1C(=N)N,3.1274,62.91,-0.2495,-0.0421,0.2075,0.090666,28.284,-482.243987,-482.236291,-482.235347,-482.276741,9
129407,NC(=N)N1N=NOC1=N,3.6223,63.79,-0.25,-0.0553,0.1947,0.089527,28.205,-482.20267,-482.195145,-482.194201,-482.235027,9
129408,c1(=O)n(nno1)C(=N)N,5.2557,59.2,-0.2692,-0.065,0.2042,0.077425,27.392,-502.100592,-502.093039,-502.092095,-502.133329,9
129409,NC(=[NH2+])NC1=CN=N[N-]1,12.6499,73.86,-0.1945,-0.0132,0.1813,0.113204,30.174,-446.296056,-446.287878,-446.286934,-446.329113,9
129410,NC(=N)NC1=CN=NO1,0.9308,75.95,-0.2308,-0.0721,0.1587,0.100309,31.928,-466.204795,-466.195843,-466.194899,-466.23909,9
129411,NC(=[NH2+])NC1=NC=N[N-]1,10.4545,72.91,-0.1942,-0.0101,0.1841,0.114126,29.682,-446.328308,-446.320322,-446.319377,-446.360966,9
129412,c1nc(on1)NC(=N)N,5.1755,67.21,-0.2426,-0.0099,0.2327,0.103074,28.417,-466.191303,-466.183498,-466.182554,-466.224631,9
129413,c1(n[nH]nn1)NC(=N)N,2.2097,67.96,-0.2212,-0.0354,0.1858,0.104177,28.507,-462.363155,-462.355438,-462.354493,-462.396058,9
129414,c1nc(no1)NC(=N)N,2.0033,67.31,-0.2265,-0.0294,0.1971,0.103177,28.567,-466.198699,-466.190967,-466.190023,-466.231554,9
129415,c1(nnon1)NC(=N)N,0.6896,63.95,-0.2415,-0.079,0.1624,0.089878,28.419,-482.196008,-482.188198,-482.187254,-482.229081,9
129416,NC(=[NH2+])OC1=CN=N[N-]1,7.6123,65.86,-0.2357,0.0064,0.2422,0.102761,28.457,-466.18615,-466.178469,-466.177525,-466.218983,9
129417,c1c(onn1)OC(=N)N,6.4329,61.93,-0.2654,-0.0321,0.2333,0.0886,28.388,-486.036974,-486.029063,-486.028119,-486.07061,9
129418,NC(=[NH2+])OC1=NC=N[N-]1,5.4807,64.92,-0.243,0.0112,0.2542,0.103671,28.095,-466.218415,-466.210821,-466.209877,-466.251103,9
129419,c1nc(on1)OC(=N)N,4.1063,60.51,-0.2665,-0.0182,0.2482,0.089857,27.519,-486.062403,-486.054665,-486.053721,-486.096043,9
129420,c1[nH]nc(n1)OC(=N)N,1.2189,63.89,-0.242,0.0098,0.2518,0.103255,28.333,-466.210481,-466.202697,-466.201753,-466.243816,9
129421,c1(n[nH]nn1)OC(=N)N,2.2767,60.33,-0.2552,-0.0267,0.2285,0.090945,27.384,-482.226835,-482.219163,-482.218218,-482.260287,9
129422,c1nc(no1)OC(=N)N,3.3006,60.37,-0.2568,-0.0241,0.2327,0.089953,27.454,-486.060777,-486.053113,-486.052169,-486.094111,9
129423,c1(nnon1)OC(=N)N,2.8269,58.22,-0.2673,-0.0815,0.1858,0.077014,27.068,-502.064339,-502.05675,-502.055806,-502.097851,9
129424,c1c(c([nH]n1)C(=O)N)N,1.5796,72.06,-0.2035,-0.0278,0.1757,0.115548,30.776,-450.178921,-450.170862,-450.169917,-450.211384,9
129425,c1c(c(on1)C(=O)N)N,0.9326,68.26,-0.2205,-0.0429,0.1775,0.101893,30.164,-470.03445,-470.026228,-470.025284,-470.067357,9
129426,c1(c(nn[nH]1)N)C(=O)N,3.6075,68.17,-0.2176,-0.0413,0.1763,0.103302,29.895,-466.219849,-466.211911,-466.210966,-466.252325,9
129427,c1(c(nno1)N)C(=O)N,2.164,64.87,-0.2313,-0.0634,0.1679,0.089388,29.636,-486.078801,-486.070655,-486.06971,-486.111615,9
129428,c1c(c([nH]n1)N)C(=O)N,0.6718,70.27,-0.2106,0.0036,0.2142,0.115445,30.896,-450.189172,-450.181042,-450.180097,-450.221705,9
129429,c1c(c(on1)N)C(=O)N,1.8242,66.97,-0.2229,-0.0044,0.2185,0.101883,30.21,-470.046356,-470.03827,-470.037326,-470.07893,9
129430,c1(c(onn1)N)C(=O)N,1.6226,64.86,-0.2357,-0.0297,0.2059,0.088033,30.862,-486.09557,-486.08667,-486.085726,-486.129452,9
129431,c1c([nH]nc1N)C(=O)N,3.6332,71.29,-0.2106,-0.0265,0.1841,0.114979,31.279,-450.184978,-450.176554,-450.175609,-450.218152,9
129432,c1c(onc1N)C(=O)N,1.5704,67.28,-0.241,-0.0439,0.1971,0.101735,30.395,-470.035623,-470.027338,-470.026394,-470.068727,9
129433,c1c([nH]nc1O)C(=O)N,2.4401,66.65,-0.23,-0.0314,0.1986,0.102543,30.07,-470.065077,-470.056885,-470.05594,-470.098195,9
129434,c1c(onc1O)C(=O)N,2.0037,62.94,-0.267,-0.0516,0.2154,0.089503,28.891,-489.913116,-489.905193,-489.904248,-489.945972,9
129435,c1c(nncn1)C(=O)N,1.3783,66.81,-0.253,-0.0881,0.1649,0.091264,26.64,-448.969199,-448.96191,-448.960966,-449.001322,9
129436,c1c(ncnn1)C(=O)N,3.9298,66.67,-0.2478,-0.0963,0.1516,0.091218,26.646,-448.968078,-448.96078,-448.959836,-449.000238,9
129437,c1c(nnnn1)C(=O)N,3.424,62.89,-0.2691,-0.1121,0.157,0.077511,26.588,-464.960909,-464.953501,-464.952557,-464.993256,9
129438,c1c(c(n[nH]1)N)C(=O)N,4.09,70.3,-0.2033,-0.0115,0.1918,0.115523,30.932,-450.187847,-450.179795,-450.178851,-450.220333,9
129439,c1c(c(n[nH]1)O)C(=O)N,6.4236,65.98,-0.2268,-0.0231,0.2037,0.103246,29.083,-470.068909,-470.061189,-470.060245,-470.101214,9
129440,c1c(c(no1)N)C(=O)N,3.3777,65.6,-0.2309,-0.0349,0.1959,0.102306,29.934,-470.037923,-470.030002,-470.029058,-470.070454,9
129441,c1c(c(no1)O)C(=O)N,6.369,61.57,-0.2581,-0.0476,0.2105,0.089684,28.149,-489.916815,-489.908958,-489.908014,-489.950331,9
129442,c1([nH]nc(n1)N)C(=O)N,2.5662,66.56,-0.2233,-0.036,0.1873,0.103875,29.876,-466.25548,-466.247393,-466.246449,-466.288193,9
129443,c1(nc(no1)N)C(=O)N,5.2367,62.3,-0.252,-0.0584,0.1935,0.090332,29.183,-486.099471,-486.091438,-486.090493,-486.132399,9
129444,c1(nc(no1)O)C(=O)N,5.6198,58.04,-0.2798,-0.0693,0.2104,0.077963,27.743,-505.973124,-505.965384,-505.96444,-506.005895,9
129445,c1cnnc(n1)C(=O)N,2.6739,67.2,-0.2525,-0.0854,0.167,0.090861,26.781,-448.962983,-448.955621,-448.954677,-448.995392,9
129446,c1nc(nnn1)C(=O)N,1.3329,62.62,-0.2667,-0.11,0.1567,0.078191,26.26,-464.985693,-464.978318,-464.977374,-465.01818,9
129447,c1([nH]c(=O)[nH]n1)C(=O)N,3.9891,62.33,-0.2367,-0.0452,0.1915,0.091149,28.837,-486.146246,-486.138286,-486.137342,-486.17907,9
129448,c1c(n[nH]c1N)C(=O)N,4.7068,70.12,-0.2182,-0.0069,0.2113,0.114614,31.567,-450.183136,-450.174399,-450.173454,-450.216899,9
129449,c1c(c(n[nH]1)C(=O)N)N,3.6026,70.5,-0.1984,-0.0118,0.1867,0.115212,31.189,-450.184863,-450.176534,-450.175589,-450.21775,9
129450,c1(c(n[nH]n1)N)C(=O)N,2.481,66.37,-0.2179,-0.0278,0.1901,0.10358,30.138,-466.233109,-466.224935,-466.223991,-466.265867,9
129451,c1(c(n[nH]n1)O)C(=O)N,4.3221,62.0,-0.2447,-0.0412,0.2036,0.091792,27.875,-486.111779,-486.10422,-486.103276,-486.143952,9
129452,NC(=O)C1=NOC(=N)O1,4.161,59.45,-0.2675,-0.0697,0.1978,0.077076,27.753,-505.954305,-505.94652,-505.945576,-505.987404,9
129453,c1([nH]c(=O)on1)C(=O)N,4.287,57.82,-0.27,-0.0649,0.2051,0.07825,27.575,-505.998929,-505.991289,-505.990345,-506.03155,9
129454,c1(noc(=O)o1)C(=O)N,4.644,54.27,-0.2969,-0.078,0.2189,0.065262,26.498,-525.860885,-525.853335,-525.852391,-525.893805,9
129455,c1c(noc1N)C(=O)N,2.9031,66.56,-0.2263,-0.0286,0.1977,0.101591,30.57,-470.038013,-470.029664,-470.02872,-470.07124,9
129456,c1(nc(on1)N)C(=O)N,3.6653,61.68,-0.254,-0.0377,0.2163,0.09001,29.516,-486.102956,-486.094748,-486.093804,-486.136382,9
129457,c1c(c(no1)C(=O)N)N,0.8981,66.04,-0.2166,-0.0412,0.1754,0.102187,30.03,-470.03135,-470.023327,-470.022383,-470.063964,9
129458,c1(c(non1)N)C(=O)N,2.4323,62.03,-0.2454,-0.062,0.1834,0.089981,29.314,-486.064466,-486.056547,-486.055603,-486.096987,9
129459,c1cn[nH]c1CC(=O)N,5.7553,71.1,-0.2285,0.0112,0.2396,0.126641,30.068,-434.127397,-434.11914,-434.118195,-434.161213,9
129460,c1cnoc1CC(=O)N,1.6037,68.31,-0.2471,-0.0246,0.2225,0.113305,29.265,-453.977436,-453.969325,-453.968381,-454.011464,9
129461,c1c([nH]nn1)CC(=O)N,7.5216,67.13,-0.2463,0.0007,0.247,0.114538,29.037,-450.163969,-450.155889,-450.154945,-450.197606,9
129462,c1c(onn1)CC(=O)N,6.248,63.97,-0.2643,-0.0332,0.2311,0.100198,29.146,-470.017056,-470.008668,-470.007724,-470.051926,9
129463,c1c(cn[nH]1)CC(=O)N,3.7982,70.77,-0.2308,0.0084,0.2392,0.126268,30.452,-434.122312,-434.113792,-434.112848,-434.157643,9
129464,c1c(nn[nH]1)CC(=O)N,2.4575,66.88,-0.2454,0.0053,0.2508,0.11417,29.431,-450.162035,-450.153767,-450.152823,-450.196328,9
129465,c1c(con1)CC(=O)N,1.8363,66.97,-0.2476,-0.0249,0.2227,0.113009,29.472,-453.971171,-453.962836,-453.961892,-454.005939,9
129466,c1c(nno1)CC(=O)N,5.1163,63.22,-0.2633,-0.0326,0.2307,0.100419,28.977,-470.016881,-470.008597,-470.007653,-470.051393,9
129467,c1nc([nH]n1)CC(=O)N,5.1926,66.45,-0.2506,0.0042,0.2549,0.115211,28.818,-450.193087,-450.185038,-450.184094,-450.226759,9
129468,c1nc(on1)CC(=O)N,2.9625,63.95,-0.2575,-0.0381,0.2194,0.102012,27.791,-470.042963,-470.035164,-470.03422,-470.07679,9
129469,c1c[nH]nc1CC(=O)N,5.4227,71.11,-0.2276,0.0048,0.2325,0.126681,30.124,-434.127033,-434.11884,-434.117895,-434.16122,9
129470,c1[nH]nc(n1)CC(=O)N,6.0007,67.15,-0.234,-0.0049,0.2291,0.11533,28.743,-450.190636,-450.182734,-450.18179,-450.224256,9
129471,c1c(n[nH]n1)CC(=O)N,3.5706,66.92,-0.24,-0.0208,0.2192,0.115139,28.938,-450.167365,-450.159301,-450.158357,-450.201536,9
129472,c1conc1CC(=O)N,2.944,67.35,-0.2441,-0.0277,0.2164,0.113406,29.157,-453.976456,-453.968371,-453.967427,-454.010814,9
129473,c1nc(no1)CC(=O)N,4.4539,63.57,-0.2506,-0.0398,0.2108,0.102017,27.918,-470.041066,-470.033266,-470.032322,-470.074649,9
129474,c1c(non1)CC(=O)N,5.3552,63.27,-0.2702,-0.0388,0.2314,0.101023,28.53,-469.999755,-469.991653,-469.990709,-470.03391,9
129475,C(c1nnon1)C(=O)N,2.1776,60.66,-0.2644,-0.0852,0.1792,0.088857,27.644,-486.04252,-486.034684,-486.03374,-486.076231,9
129476,c1cnn(c1)CC(=O)N,2.5622,71.57,-0.2391,0.0046,0.2437,0.126658,29.419,-434.120897,-434.112895,-434.111951,-434.154674,9
129477,c1cn(nn1)CC(=O)N,1.6414,67.46,-0.2548,-0.0188,0.236,0.114475,28.56,-450.155981,-450.148069,-450.147125,-450.189789,9
129478,c1ncn(n1)CC(=O)N,1.1358,66.98,-0.2544,-0.01,0.2444,0.115316,28.174,-450.181692,-450.17386,-450.172916,-450.21532,9
129479,c1nncn1CC(=O)N,8.7198,66.51,-0.2451,-0.0015,0.2435,0.113964,29.157,-450.164227,-450.155891,-450.154947,-450.198929,9
129480,c1nnnn1CC(=O)N,7.5471,63.17,-0.2776,-0.0149,0.2627,0.102074,27.981,-466.193794,-466.185777,-466.184833,-466.227895,9
129481,c1cnn(n1)CC(=O)N,3.5931,67.71,-0.2516,-0.0006,0.2509,0.114088,28.997,-450.157621,-450.149229,-450.148285,-450.192743,9
129482,c1nnn(n1)CC(=O)N,3.4262,64.01,-0.2645,-0.0419,0.2226,0.102818,27.433,-466.199914,-466.192164,-466.19122,-466.233558,9
129483,C(C(=O)N)n1nnnn1,7.8603,59.81,-0.2845,-0.0446,0.2399,0.089079,27.472,-482.216984,-482.20875,-482.207806,-482.252171,9
129484,c1c(cn(n1)C(=O)N)N,2.4357,71.41,-0.2077,-0.0143,0.1935,0.114431,30.904,-450.183336,-450.174832,-450.173888,-450.216982,9
129485,c1c(nnn1C(=O)N)N,1.0664,66.93,-0.2202,-0.0364,0.1838,0.102472,29.908,-466.222375,-466.214201,-466.213257,-466.25533,9
129486,c1c(nnn1C(=O)N)O,1.4899,62.31,-0.2412,-0.0439,0.1973,0.090206,28.521,-486.100619,-486.092829,-486.091884,-486.133226,9
129487,c1cn(nc1N)C(=O)N,3.1994,71.56,-0.2169,-0.0089,0.208,0.114684,30.806,-450.192838,-450.184545,-450.1836,-450.225863,9
129488,c1cn(nc1O)C(=O)N,2.4783,66.64,-0.2379,-0.016,0.2219,0.102378,29.421,-470.071691,-470.063684,-470.06274,-470.104648,9
129489,c1nc(nn1C(=O)N)N,3.3611,66.53,-0.2286,-0.0226,0.2059,0.10338,29.579,-466.256987,-466.248934,-466.24799,-466.289756,9
129490,c1nc(nn1C(=O)N)O,1.36,61.71,-0.2531,-0.0318,0.2214,0.091238,27.969,-486.133716,-486.126066,-486.125122,-486.16616,9
129491,NC(=O)N1C=NNC1=N,3.0469,65.15,-0.2214,-0.0062,0.2152,0.103117,28.997,-466.242156,-466.234361,-466.233417,-466.274615,9
129492,c1n[nH]c(=O)n1C(=O)N,4.8343,60.63,-0.2397,-0.0231,0.2166,0.091036,28.017,-486.130351,-486.12265,-486.121706,-486.163092,9
129493,NC(=O)N1C=NOC1=N,2.0616,61.52,-0.2527,-0.022,0.2308,0.090498,27.495,-486.099863,-486.092495,-486.091551,-486.131963,9
129494,c1noc(=O)n1C(=O)N,6.4605,56.98,-0.2745,-0.0386,0.236,0.078056,26.768,-505.984197,-505.976764,-505.97582,-506.016803,9
129495,c1c(nn(n1)C(=O)N)N,3.8428,68.09,-0.2288,-0.0318,0.1969,0.102783,29.778,-466.224831,-466.216674,-466.215729,-466.257862,9
129496,c1c(nn(n1)C(=O)N)O,2.5876,63.27,-0.2512,-0.0394,0.2118,0.090394,28.414,-486.103085,-486.095175,-486.094231,-486.136308,9
129497,c1cnn(c1N)C(=O)N,1.0119,70.17,-0.2053,-0.0044,0.2009,0.114923,30.471,-450.194141,-450.186118,-450.185174,-450.226641,9
129498,c1nc(n(n1)C(=O)N)N,1.5723,65.15,-0.2281,-0.0125,0.2156,0.10349,29.413,-466.263029,-466.255085,-466.254141,-466.295518,9
129499,c1nc(n(n1)C(=O)N)O,4.1682,60.8,-0.2558,-0.03,0.2259,0.091704,26.908,-486.139816,-486.132542,-486.131598,-486.171737,9
129500,NC(=O)N1N=CNC1=N,6.1397,66.83,-0.2137,-0.0061,0.2076,0.102375,29.78,-466.227158,-466.219058,-466.218114,-466.260107,9
129501,c1[nH]c(=O)n(n1)C(=O)N,6.0451,61.32,-0.2418,-0.0135,0.2283,0.090625,28.387,-486.139859,-486.131917,-486.130973,-486.172998,9
129502,NC(=O)N1N=COC1=N,4.9874,62.67,-0.2373,-0.0195,0.2178,0.089752,28.384,-486.102182,-486.094255,-486.093311,-486.1353,9
129503,c1nn(c(=O)o1)C(=O)N,5.7454,57.31,-0.2671,-0.0268,0.2403,0.077944,27.137,-506.010745,-506.002991,-506.002047,-506.043901,9
129504,c1(nnn(n1)C(=O)N)N,1.8841,63.28,-0.2444,-0.053,0.1914,0.090593,28.979,-482.265758,-482.257712,-482.256767,-482.298806,9
129505,c1(nnn(n1)C(=O)N)O,3.3372,58.59,-0.2737,-0.063,0.2107,0.078381,27.403,-502.139908,-502.132243,-502.131299,-502.172641,9
129506,c1c(n(nn1)C(=O)N)N,2.1046,66.07,-0.2206,-0.0266,0.194,0.102678,29.681,-466.22667,-466.21876,-466.217816,-466.259098,9
129507,NC(=O)N1N=NNC1=N,3.3992,63.21,-0.2354,-0.0429,0.1926,0.089605,29.197,-482.243651,-482.235373,-482.234428,-482.277325,9
129508,c1(=O)[nH]nnn1C(=O)N,3.7107,57.81,-0.2694,-0.0509,0.2185,0.078145,27.613,-502.153698,-502.145835,-502.144891,-502.186855,9
129509,NC(=O)N1N=NOC1=N,3.134,59.4,-0.265,-0.0651,0.1999,0.076724,27.919,-502.104423,-502.096454,-502.09551,-502.137861,9
129510,c1(=O)n(nno1)C(=O)N,4.855,54.17,-0.2993,-0.074,0.2253,0.065043,26.602,-522.009512,-522.001884,-522.00094,-522.042393,9
129511,c1cn[nH]c1NC(=O)N,5.3129,69.88,-0.2119,0.0181,0.23,0.115141,30.237,-450.179968,-450.171743,-450.170799,-450.213514,9
129512,c1cnoc1NC(=O)N,6.0276,66.83,-0.2341,-0.0078,0.2263,0.10206,28.835,-470.030876,-470.022953,-470.022009,-470.064417,9
129513,c1c(onn1)NC(=O)N,7.1588,64.33,-0.245,-0.0308,0.2141,0.089259,28.669,-486.07279,-486.064802,-486.063858,-486.106388,9
129514,c1c(cn[nH]1)NC(=O)N,5.7094,69.65,-0.2081,0.0236,0.2317,0.115403,30.1,-450.179138,-450.171015,-450.170071,-450.212519,9
129515,c1c(nn[nH]1)NC(=O)N,2.0505,65.67,-0.2228,0.001,0.2237,0.103512,28.834,-466.225429,-466.217606,-466.216662,-466.258318,9
129516,c1c(con1)NC(=O)N,5.6422,65.21,-0.2276,-0.0095,0.2181,0.102278,28.934,-470.030657,-470.022778,-470.021834,-470.063669,9
129517,c1c(nno1)NC(=O)N,4.6936,61.93,-0.2399,-0.0377,0.2023,0.089873,28.24,-486.07782,-486.070049,-486.069105,-486.110716,9
129518,c1nc(on1)NC(=O)N,5.2742,62.65,-0.2575,-0.0179,0.2395,0.090856,27.54,-486.100992,-486.093285,-486.092341,-486.134263,9
129519,c1c[nH]nc1NC(=O)N,2.4781,69.79,-0.2127,0.0241,0.2368,0.115556,29.959,-450.188615,-450.180586,-450.179642,-450.221714,9
129520,c1[nH]nc(n1)NC(=O)N,2.8889,65.48,-0.2283,0.0088,0.2372,0.103993,28.552,-466.246039,-466.238174,-466.23723,-466.279508,9
129521,c1c(n[nH]n1)NC(=O)N,3.9077,65.52,-0.2289,-0.0007,0.2282,0.104044,28.73,-466.229093,-466.221236,-466.220292,-466.262084,9
129522,c1(n[nH]nn1)NC(=O)N,4.8142,61.63,-0.2527,-0.0261,0.2266,0.091708,27.544,-482.261189,-482.253494,-482.25255,-482.294473,9
129523,c1conc1NC(=O)N,2.5203,65.8,-0.2428,-0.0064,0.2364,0.102503,28.73,-470.039161,-470.031366,-470.030421,-470.072164,9
129524,c1nc(no1)NC(=O)N,4.6524,61.68,-0.2565,-0.0233,0.2332,0.090749,27.635,-486.097803,-486.090094,-486.089149,-486.130993,9
129525,c1c(non1)NC(=O)N,5.4872,62.0,-0.2603,-0.0391,0.2212,0.090239,27.951,-486.062359,-486.054642,-486.053698,-486.095337,9
129526,c1(nnon1)NC(=O)N,5.5682,58.58,-0.2756,-0.0685,0.2071,0.077686,27.218,-502.099325,-502.091642,-502.090698,-502.132585,9
129527,c1cn[nH]c1OC(=O)N,4.9403,65.13,-0.2258,0.0155,0.2413,0.102619,28.694,-470.062623,-470.05465,-470.053706,-470.095997,9
129528,c1cnoc1OC(=O)N,4.2393,60.81,-0.2572,-0.0095,0.2477,0.089182,27.729,-489.909883,-489.901988,-489.901044,-489.944256,9
129529,c1c(onn1)OC(=O)N,5.9804,57.8,-0.2704,-0.0379,0.2325,0.076358,27.531,-505.94883,-505.940843,-505.939899,-505.982784,9
129530,c1c(cn[nH]1)OC(=O)N,4.4998,64.65,-0.2257,0.0213,0.247,0.10273,28.805,-470.055839,-470.047882,-470.046938,-470.090023,9
129531,c1c(nn[nH]1)OC(=O)N,2.8623,60.67,-0.2427,-0.0027,0.24,0.090601,27.722,-486.098305,-486.090527,-486.089583,-486.131553,9
129532,c1c(con1)OC(=O)N,5.3735,60.92,-0.2468,-0.0129,0.2338,0.089348,27.822,-489.90467,-489.896803,-489.895858,-489.938901,9
129533,c1c(nno1)OC(=O)N,4.65,57.16,-0.2602,-0.0415,0.2186,0.076811,27.188,-505.951048,-505.943188,-505.942244,-505.98469,9
129534,c1nc(on1)OC(=O)N,4.0475,56.57,-0.2864,-0.024,0.2624,0.077708,26.585,-505.974252,-505.966502,-505.965558,-506.008066,9
129535,c1c[nH]nc1OC(=O)N,1.104,64.65,-0.233,0.0221,0.2551,0.102704,28.807,-470.062551,-470.054609,-470.053665,-470.096405,9
129536,c1[nH]nc(n1)OC(=O)N,1.8391,59.44,-0.2626,0.0036,0.2662,0.091113,27.411,-486.123328,-486.115542,-486.114597,-486.157021,9
129537,c1c(n[nH]n1)OC(=O)N,2.7408,60.47,-0.2501,-0.004,0.2461,0.091147,27.61,-486.102747,-486.094903,-486.093959,-486.136383,9
129538,c1conc1OC(=O)N,2.4258,60.91,-0.2619,-0.01,0.2519,0.089384,27.763,-489.911544,-489.903671,-489.902727,-489.945638,9
129539,c1nc(no1)OC(=O)N,2.3922,56.07,-0.2859,-0.0303,0.2556,0.077814,26.528,-505.972993,-505.965312,-505.964368,-506.006516,9
129540,c1c(non1)OC(=O)N,5.1305,57.22,-0.285,-0.0444,0.2405,0.077041,26.952,-505.934177,-505.926273,-505.925329,-505.968714,9
129541,c1(nnon1)OC(=O)N,4.9307,53.33,-0.3059,-0.0756,0.2303,0.064425,26.372,-521.973683,-521.965877,-521.964933,-522.007507,9
129542,NC(C#C)C1=CC=NO1,2.6406,73.24,-0.2551,-0.0186,0.2364,0.11264,30.296,-416.751979,-416.743675,-416.742731,-416.785614,9
129543,NC(C#C)C1=CN=NO1,2.6072,69.9,-0.2653,-0.0468,0.2185,0.099948,29.909,-432.79241,-432.784112,-432.783168,-432.82605,9
129544,NC(C#C)C1=CNN=N1,3.5522,72.59,-0.2429,-0.0066,0.2363,0.113784,30.294,-412.937362,-412.92908,-412.928136,-412.971056,9
129545,NC(C#C)C1=CON=N1,2.6408,68.13,-0.2585,-0.0457,0.2127,0.100074,29.795,-432.792742,-432.784529,-432.783584,-432.826218,9
129546,NC(C#C)C1=NC=NN1,1.9773,71.18,-0.2547,0.0023,0.2569,0.114573,29.869,-412.966773,-412.958555,-412.957611,-413.000453,9
129547,NC(C#C)C1=NC=NO1,1.0542,68.05,-0.2663,-0.0333,0.2331,0.100968,29.22,-432.815856,-432.807629,-432.806685,-432.849999,9
129548,NC(C#C)C1=NNC=N1,4.1162,71.38,-0.2437,0.0011,0.2448,0.114176,30.232,-412.963088,-412.954747,-412.953802,-412.99702,9
129549,NC(C#C)C1=NNN=C1,0.925,72.01,-0.2468,-0.0111,0.2357,0.114424,30.046,-412.942413,-412.934116,-412.933172,-412.976458,9
129550,NC(C#C)C1=NOC=C1,2.7599,72.23,-0.247,-0.0145,0.2325,0.112539,30.408,-416.750633,-416.74233,-416.741386,-416.78445,9
129551,NC(C#C)C1=NOC=N1,1.5344,67.53,-0.258,-0.0322,0.2258,0.100986,29.247,-432.814548,-432.806401,-432.805456,-432.848042,9
129552,NC(C#C)C1=NON=C1,2.3167,67.63,-0.2647,-0.0501,0.2145,0.100354,29.489,-432.77473,-432.766533,-432.765589,-432.808484,9
129553,NC(C#C)C1=NON=N1,3.1981,64.92,-0.2675,-0.075,0.1925,0.088016,28.827,-448.817175,-448.809047,-448.808103,-448.850953,9
129554,NC(C#N)C1=CC=NN1,3.5861,71.3,-0.2523,-0.0089,0.2434,0.115397,29.29,-413.006724,-412.998581,-412.997637,-413.04038,9
129555,NC(C#N)C1=CC=NO1,5.1412,68.22,-0.2717,-0.0392,0.2325,0.102176,28.321,-432.856259,-432.848298,-432.847354,-432.889772,9
129556,NC(C#N)C1=CN=NN1,4.5754,67.49,-0.2698,-0.0299,0.24,0.103082,28.42,-429.038441,-429.030407,-429.029463,-429.07208,9
129557,NC(C#N)C1=CN=NO1,3.8621,64.74,-0.2926,-0.0613,0.2313,0.089565,27.96,-448.897214,-448.889261,-448.888317,-448.930644,9
129558,NC(C#N)C1=CNN=C1,5.7397,70.99,-0.2516,-0.0005,0.2511,0.115437,29.337,-413.005443,-412.997282,-412.996338,-413.039282,9
129559,NC(C#N)C1=CNN=N1,5.2558,67.55,-0.2679,-0.0209,0.2469,0.103466,28.22,-429.044826,-429.036922,-429.035978,-429.078294,9
129560,NC(C#N)C1=CON=C1,3.6673,66.74,-0.2745,-0.0277,0.2468,0.102448,28.171,-432.85679,-432.848935,-432.847991,-432.890085,9
129561,NC(C#N)C1=CON=N1,3.9858,64.08,-0.2836,-0.0595,0.2241,0.089714,27.801,-448.897386,-448.889491,-448.888547,-448.930854,9
129562,NC(C#N)C1=NC=NN1,4.4014,66.83,-0.2745,-0.0114,0.2631,0.10442,27.754,-429.071948,-429.064208,-429.063264,-429.104926,9
129563,NC(C#N)C1=NC=NO1,2.5856,63.49,-0.2923,-0.0515,0.2407,0.0907,27.198,-448.920029,-448.912221,-448.911277,-448.953459,9
129564,NC(C#N)C1=NNC=C1,4.5201,71.23,-0.2596,-0.0016,0.258,0.115569,29.27,-413.010207,-413.002116,-413.001172,-413.044135,9
129565,NC(C#N)C1=NNC=N1,4.7519,66.75,-0.2666,-0.0147,0.2519,0.104059,28.036,-429.071563,-429.063635,-429.062691,-429.105407,9
129566,NC(C#N)C1=NNN=C1,2.7252,67.06,-0.2731,-0.0263,0.2468,0.104108,27.962,-429.049687,-429.041772,-429.040828,-429.083488,9
129567,NC(C#N)C1=NOC=C1,2.8753,67.25,-0.2711,-0.0308,0.2403,0.102185,28.371,-432.857197,-432.849254,-432.84831,-432.890886,9
129568,NC(C#N)C1=NOC=N1,2.5173,62.9,-0.2799,-0.047,0.2329,0.090702,27.201,-448.920136,-448.912347,-448.911402,-448.953631,9
129569,NC(C#N)C1=NON=C1,2.1088,62.74,-0.2868,-0.0657,0.2212,0.089941,27.504,-448.878819,-448.870958,-448.870014,-448.912479,9
129570,NC(C#N)C1=NON=N1,3.5921,59.52,-0.2947,-0.0931,0.2016,0.077449,26.937,-464.919785,-464.911991,-464.911046,-464.953309,9
129571,NC(CO)C1=CN=NO1,4.2887,67.29,-0.2596,-0.0361,0.2235,0.124038,31.25,-471.16594,-471.157213,-471.156269,-471.199939,9
129572,NC(CO)C1=NC=NO1,1.8419,66.74,-0.2681,-0.0341,0.234,0.125819,29.844,-471.191853,-471.183525,-471.182581,-471.226162,9
129573,NC(CO)C1=NNC=N1,3.8651,69.6,-0.2246,0.0074,0.232,0.138374,31.454,-451.334209,-451.325491,-451.324547,-451.368409,9
129574,NC(CO)C1=NOC=N1,2.3649,65.8,-0.2594,-0.0329,0.2265,0.125846,29.848,-471.191411,-471.183148,-471.182203,-471.225095,9
129575,NC(CO)C1=NON=N1,2.1554,62.83,-0.272,-0.0782,0.1938,0.11269,29.551,-487.193865,-487.185597,-487.184653,-487.227718,9
129576,NC(N)=[NH+]C1=CC=N[N-]1,6.086,74.92,-0.2009,0.0233,0.2242,0.127792,30.676,-430.278842,-430.270786,-430.269841,-430.311692,9
129577,NC(N)=[NH+]C1=CN=N[N-]1,12.65,73.86,-0.1945,-0.0132,0.1813,0.113203,30.174,-446.296056,-446.287878,-446.286934,-446.329114,9
129578,NC(N)=[NH+]C1=NC=N[N-]1,10.4541,72.91,-0.1942,-0.0101,0.1841,0.114125,29.682,-446.328309,-446.320323,-446.319379,-446.360967,9
129579,c1nc(on1)N=C(N)N,5.4881,71.69,-0.2268,-0.0227,0.2042,0.103068,29.009,-466.209771,-466.201977,-466.201033,-466.242598,9
129580,NC(N)=[NH+]C1=N[N-]N=N1,13.3814,68.06,-0.2231,-0.0251,0.198,0.102338,29.055,-462.350448,-462.342531,-462.341587,-462.383091,9
129581,c1(nnon1)N=C(N)N,6.0891,66.78,-0.2371,-0.0542,0.1829,0.09024,28.37,-482.210428,-482.2028,-482.201856,-482.24291,9
129582,[NH3+]C1(CC1)C1=CN=N[N-]1,6.1118,74.31,-0.2336,0.011,0.2446,0.13832,30.119,-414.167158,-414.159271,-414.158327,-414.199972,9
129583,c1nc(on1)C2(CC2)N,1.3261,71.06,-0.2613,-0.0233,0.2379,0.125954,28.955,-434.052073,-434.044373,-434.043428,-434.084666,9
129584,[NH3+]C1(CC1)C1=N[N-]N=N1,6.6868,70.03,-0.2655,0.0006,0.2661,0.126314,29.257,-430.214562,-430.206719,-430.205775,-430.247657,9
129585,C1CC1(c2nnon2)N,2.0281,66.97,-0.2661,-0.0716,0.1945,0.112747,28.592,-450.05151,-450.043808,-450.042864,-450.084897,9
129586,NC12CC1N1N=CN=C21,2.9866,70.01,-0.2462,-0.0158,0.2304,0.115828,26.433,-412.930414,-412.923722,-412.922778,-412.961301,9
129587,C#Cc1c([nH]nc1O)N,3.2788,74.03,-0.2031,0.0195,0.2226,0.101308,32.18,-432.859082,-432.850535,-432.849591,-432.891811,9
129588,C#Cc1c(onc1O)N,2.4622,70.39,-0.2124,0.0045,0.217,0.088499,30.864,-452.716034,-452.707886,-452.706942,-452.748459,9
129589,C(#N)c1c([nH]nc1O)N,5.8643,67.9,-0.2281,0.0013,0.2294,0.09133,29.806,-448.966676,-448.958605,-448.957661,-448.999158,9
129590,C(#N)c1c(onc1O)N,3.5757,64.49,-0.2409,-0.0147,0.2262,0.078308,28.679,-468.822086,-468.814313,-468.813369,-468.854351,9
129591,c1c(c([nH]n1)N)C2CC2,3.2617,78.19,-0.1995,0.0387,0.2382,0.150314,31.629,-398.132571,-398.124213,-398.123269,-398.165975,9
129592,NC1=C(C=NN1)C1CN1,3.9859,74.65,-0.2101,0.0301,0.2402,0.139249,30.597,-414.171992,-414.163822,-414.162878,-414.205121,9
129593,NC1=C(C=NN1)C1CO1,3.495,72.04,-0.2136,0.0276,0.2412,0.126125,29.964,-434.053505,-434.045315,-434.04437,-434.087332,9
129594,c1c(c([nH]n1)N)N2CC2,2.1687,76.25,-0.1974,0.0361,0.2335,0.138478,30.627,-414.164536,-414.156399,-414.155455,-414.197826,9
129595,c1c(c(on1)N)C2CC2,3.9778,74.91,-0.2099,0.014,0.224,0.137233,30.573,-417.990684,-417.982615,-417.981671,-418.023871,9
129596,NC1=C(C=NO1)C1CN1,3.5449,71.35,-0.2203,0.0058,0.2261,0.126246,29.533,-434.029762,-434.021878,-434.020934,-434.062694,9
129597,NC1=C(C=NO1)C1CO1,4.5504,69.07,-0.2176,0.0059,0.2235,0.113001,29.001,-453.911206,-453.903277,-453.902333,-453.94446,9
129598,c1c(c(on1)N)N2CC2,3.4435,73.19,-0.2056,0.0109,0.2164,0.125289,29.682,-434.021068,-434.013183,-434.012239,-434.054038,9
129599,C(=O)c1c([nH]nc1N)N,4.7915,72.77,-0.2004,-0.0217,0.1787,0.114312,31.889,-450.16615,-450.157672,-450.156728,-450.198765,9
129600,C(=O)c1c(noc1N)N,3.3706,68.85,-0.2231,-0.0359,0.1872,0.101315,30.83,-470.024946,-470.016757,-470.015813,-470.057314,9
129601,C(=O)c1c([nH]nc1O)N,6.7733,68.35,-0.2209,-0.0374,0.1835,0.102496,29.718,-470.045273,-470.037325,-470.036381,-470.077518,9
129602,C(=O)c1c(onc1O)N,6.1377,64.82,-0.2408,-0.0523,0.1885,0.08941,28.654,-489.901948,-489.894264,-489.89332,-489.933978,9
129603,C#CCc1cn[nH]c1N,2.8273,76.31,-0.2005,0.0372,0.2378,0.125318,32.158,-396.91241,-396.903801,-396.902856,-396.945798,9
129604,C#CCc1cnoc1N,3.5198,72.94,-0.2134,0.0105,0.2239,0.112303,30.972,-416.770153,-416.761874,-416.760929,-416.803279,9
129605,C#CCc1c([nH]nn1)N,4.7539,72.8,-0.216,0.0118,0.2278,0.113133,31.157,-412.95121,-412.942809,-412.941865,-412.984479,9
129606,C#CCc1c(onn1)N,4.5944,70.0,-0.2269,-0.0181,0.2089,0.099497,30.795,-432.815607,-432.8073,-432.806356,-432.848729,9
129607,C#CCc1c(cn[nH]1)N,2.3809,76.67,-0.193,0.0239,0.2169,0.125261,32.21,-396.907532,-396.898857,-396.897913,-396.941174,9
129608,C#CCc1c(nn[nH]1)N,4.0283,73.16,-0.2138,0.0066,0.2204,0.113225,30.911,-412.950821,-412.942297,-412.941353,-412.984872,9
129609,C#CCc1c(cno1)N,3.5094,73.16,-0.2116,-0.0059,0.2057,0.112234,30.966,-416.760861,-416.752485,-416.75154,-416.794279,9
129610,C#CCc1c(nno1)N,4.2013,69.65,-0.222,-0.0331,0.1889,0.099822,30.302,-432.806931,-432.798653,-432.797709,-432.840311,9
129611,c1c(c([nH]n1)N)CC#N,1.4952,71.34,-0.2131,0.0249,0.238,0.114974,30.119,-413.021369,-413.013094,-413.012149,-413.054661,9
129612,c1c(c(on1)N)CC#N,1.671,68.03,-0.2268,-0.0018,0.2251,0.101946,28.948,-432.877968,-432.870037,-432.869093,-432.910948,9
129613,C(C#N)c1c([nH]nn1)N,3.0077,67.83,-0.2289,-0.0006,0.2283,0.10279,29.12,-429.05958,-429.051529,-429.050585,-429.092694,9
129614,C(C#N)c1c(onn1)N,1.8146,65.05,-0.241,-0.0307,0.2102,0.089126,28.78,-448.922789,-448.914833,-448.913888,-448.955758,9
129615,c1c(c([nH]n1)CC#N)N,1.9765,71.81,-0.207,0.0069,0.2139,0.114851,30.204,-413.014816,-413.006453,-413.005509,-413.048453,9
129616,C(C#N)c1c(nn[nH]1)N,2.7296,68.59,-0.233,-0.0191,0.2139,0.102887,28.945,-429.055633,-429.047458,-429.046514,-429.089802,9
129617,c1c(c(on1)CC#N)N,0.9531,68.27,-0.2247,-0.021,0.2038,0.10184,28.974,-432.86755,-432.859515,-432.858571,-432.900787,9
129618,C(C#N)c1c(nno1)N,1.6228,64.84,-0.2354,-0.048,0.1874,0.089405,28.319,-448.912534,-448.904607,-448.903663,-448.94571,9
129619,c1c(c([nH]n1)N)CC=O,1.5922,72.83,-0.2084,-0.0313,0.1771,0.12558,30.817,-434.093472,-434.085022,-434.084078,-434.12683,9
129620,c1c(c(on1)N)CC=O,2.5504,69.85,-0.2155,-0.0418,0.1737,0.112636,29.612,-453.95191,-453.943821,-453.942877,-453.984829,9
129621,C(C=O)c1c([nH]nn1)N,3.0696,68.99,-0.2201,-0.0406,0.1795,0.113303,29.867,-450.131726,-450.123404,-450.12246,-450.165177,9
129622,C(C=O)c1c(onn1)N,3.056,66.73,-0.2271,-0.0507,0.1764,0.099671,29.544,-469.997301,-469.989065,-469.988121,-470.030489,9
129623,c1c(c([nH]n1)CC=O)N,3.1549,73.06,-0.213,-0.0312,0.1818,0.125027,30.948,-434.08689,-434.077961,-434.077017,-434.122449,9
129624,C(C=O)c1c(nn[nH]1)N,5.3479,68.54,-0.2145,-0.0483,0.1663,0.113359,29.473,-450.133439,-450.125172,-450.124228,-450.16709,9
129625,c1c(c(on1)CC=O)N,2.0395,70.07,-0.2155,-0.0474,0.1682,0.112272,29.872,-453.940102,-453.931784,-453.93084,-453.973632,9
129626,C(C=O)c1c(nno1)N,3.211,66.42,-0.2228,-0.0587,0.1641,0.099749,29.361,-469.985156,-469.976871,-469.975927,-470.018774,9
129627,c1c(c([nH]n1)N)CCO,3.1645,74.74,-0.1974,0.0413,0.2387,0.149854,32.991,-435.281413,-435.272538,-435.271594,-435.315263,9
129628,c1c(c(on1)N)CCO,4.9531,71.51,-0.2009,0.0213,0.2222,0.136838,31.946,-455.140287,-455.131714,-455.13077,-455.173762,9
129629,C(CO)c1c([nH]nn1)N,4.5315,71.28,-0.2074,0.0191,0.2265,0.137971,31.793,-451.320168,-451.311695,-451.310751,-451.353594,9
129630,C(CO)c1c(onn1)N,5.1325,68.58,-0.2156,-0.0081,0.2075,0.124396,31.398,-471.186574,-471.178183,-471.177239,-471.219717,9
129631,c1c(c([nH]n1)CCO)N,3.6802,75.14,-0.1842,0.0353,0.2194,0.149634,33.269,-435.275852,-435.266824,-435.26588,-435.310179,9
129632,C(CO)c1c(nn[nH]1)N,3.5235,71.21,-0.209,0.007,0.216,0.137294,32.36,-451.31666,-451.307578,-451.306633,-451.351429,9
129633,c1c(c(on1)CCO)N,4.1722,71.78,-0.2021,0.0045,0.2066,0.136753,31.918,-455.130368,-455.121698,-455.120754,-455.164509,9
129634,C(CO)c1c(nno1)N,3.1886,68.7,-0.2241,-0.0316,0.1926,0.123541,31.833,-471.173632,-471.164456,-471.163512,-471.208992,9
129635,C(c1c([nH]nc1O)N)O,2.6136,67.9,-0.1994,0.0394,0.2389,0.125878,32.926,-471.218204,-471.209366,-471.208421,-471.251471,9
129636,C(c1c(onc1O)N)O,1.9594,64.6,-0.2133,0.0192,0.2325,0.113217,31.394,-491.076361,-491.06799,-491.067046,-491.109278,9
129637,C(c1c(c(n[nH]1)O)N)O,0.4878,67.91,-0.2069,0.0213,0.2282,0.125448,33.014,-471.21095,-471.201806,-471.200861,-471.245067,9
129638,C(c1c(c(no1)O)N)O,2.113,65.02,-0.2086,-0.0017,0.2069,0.112919,31.572,-491.064518,-491.055982,-491.055038,-491.09775,9
129639,NC1=C(N)C(=N)C=NN1,3.7032,80.45,-0.1802,-0.0209,0.1593,0.127776,31.649,-430.255037,-430.246856,-430.245912,-430.287268,9
129640,NC1=C(N)C(=N)C=NO1,1.8198,77.18,-0.1931,-0.0441,0.149,0.114283,30.745,-450.104608,-450.09658,-450.095636,-450.136857,9
129641,NC1=C(N)C(=N)N=NN1,5.4682,77.11,-0.1904,-0.0419,0.1484,0.115068,31.092,-446.282165,-446.273994,-446.27305,-446.314534,9
129642,NC1=C(N)C(=N)N=NO1,2.9699,75.36,-0.1983,-0.0727,0.1257,0.100415,31.356,-466.142266,-466.133788,-466.132844,-466.175192,9
129643,NC1=C(N)C(=N)NN=N1,1.1217,77.34,-0.1923,-0.0437,0.1487,0.115609,30.618,-446.297558,-446.289733,-446.288789,-446.329468,9
129644,NC1=C(N)C(=N)ON=C1,4.252,76.81,-0.1972,-0.0443,0.1529,0.114293,30.814,-450.115221,-450.107247,-450.106303,-450.147391,9
129645,NC1=C(N)C(=N)ON=N1,3.8598,74.36,-0.2105,-0.0676,0.1429,0.101201,30.72,-466.15369,-466.145568,-466.144623,-466.186109,9
129646,C#Cc1c(c([nH]n1)N)N,2.7708,78.13,-0.2052,0.0005,0.2056,0.113828,32.76,-412.967101,-412.958273,-412.957329,-413.000347,9
129647,C(#N)c1c(c([nH]n1)N)N,6.2026,72.01,-0.2237,-0.0224,0.2013,0.103679,30.518,-429.073256,-429.064868,-429.063924,-429.106218,9
129648,C#Cc1c(c(on1)N)N,3.6394,74.41,-0.214,-0.0234,0.1907,0.100717,31.747,-432.821583,-432.813035,-432.812091,-432.854534,9
129649,C(#N)c1c(c(on1)N)N,5.6815,68.57,-0.2334,-0.0476,0.1858,0.090306,29.761,-448.924581,-448.916399,-448.915454,-448.957304,9
129650,c1c(=O)c(c([nH]n1)N)N,5.6335,74.32,-0.198,-0.0284,0.1696,0.115666,30.554,-450.154765,-450.146808,-450.145864,-450.186826,9
129651,c1c(=O)c(c(on1)N)N,3.9156,71.16,-0.2108,-0.053,0.1578,0.101975,29.816,-470.002687,-469.994826,-469.993882,-470.034799,9
129652,c1(c([nH]nnc1=O)N)N,7.5802,71.0,-0.2089,-0.0492,0.1597,0.10277,30.057,-466.179502,-466.171551,-466.170607,-466.211705,9
129653,NC1=C(N)C(=O)N=NO1,4.8251,61.54,-0.24,-0.0466,0.1935,0.083624,35.646,-486.132047,-486.120061,-486.119117,-486.17567,9
129654,c1c(c(c(=O)[nH]n1)N)N,3.7838,74.23,-0.1988,-0.0313,0.1676,0.116193,30.119,-450.174563,-450.166831,-450.165887,-450.206402,9
129655,NC1=C(N)C(=O)NN=N1,2.7359,71.49,-0.2095,-0.0521,0.1574,0.103699,29.349,-466.204133,-466.19652,-466.195576,-466.235927,9
129656,c1c(c(c(=O)on1)N)N,6.2591,70.97,-0.2142,-0.0551,0.1591,0.102225,29.754,-470.01739,-470.009617,-470.008673,-470.049387,9
129657,NC1=C(N)C(=O)ON=N1,5.6883,68.63,-0.2246,-0.0781,0.1465,0.089275,29.536,-486.05387,-486.046039,-486.045094,-486.085973,9
129658,C(=O)c1c(c([nH]n1)N)N,6.577,73.01,-0.2102,-0.0392,0.171,0.11406,31.453,-450.140804,-450.132212,-450.131267,-450.173883,9
129659,C(=O)c1c(c(on1)N)N,3.3472,68.98,-0.2054,-0.0645,0.1409,0.101436,30.247,-470.002743,-469.994435,-469.993491,-470.03557,9
129660,C(c1c(c([nH]n1)N)N)O,2.8509,72.22,-0.1821,0.0338,0.2159,0.137952,34.146,-451.327928,-451.318548,-451.317604,-451.361997,9
129661,C(c1c(c(on1)N)N)O,2.4785,69.05,-0.1903,0.0064,0.1967,0.125029,32.853,-471.185362,-471.176281,-471.175337,-471.219561,9
129662,c1c(c(n(n1)C=O)N)N,5.4547,72.26,-0.2204,-0.0368,0.1836,0.114355,30.541,-450.147292,-450.138944,-450.137999,-450.180193,9
129663,C(=O)n1c(c(nn1)N)N,5.7495,68.3,-0.2325,-0.059,0.1735,0.101718,29.958,-466.184162,-466.175796,-466.174852,-466.217217,9
129664,C1CC1c2c([nH]nn2)N,4.7365,76.23,-0.2122,0.0115,0.2237,0.138046,30.614,-414.171711,-414.163433,-414.162489,-414.205492,9
129665,NC1=C(N=NN1)C1CN1,4.992,72.8,-0.2148,0.0024,0.2172,0.127076,29.561,-430.212648,-430.204556,-430.203612,-430.246063,9
129666,NC1=C(N=NN1)C1CO1,4.1906,68.1,-0.2166,0.0091,0.2257,0.114477,28.661,-450.095555,-450.087884,-450.08694,-450.128076,9
129667,C1CN1c2c([nH]nn2)N,3.6692,73.08,-0.2106,0.0103,0.2209,0.126558,29.517,-430.207221,-430.199311,-430.198367,-430.240256,9
129668,C1CC1c2c(onn2)N,4.9484,72.38,-0.2214,-0.0135,0.2079,0.124208,30.636,-434.036136,-434.027921,-434.026977,-434.06956,9
129669,NC1=C(N=NO1)C1CN1,3.8218,70.23,-0.2196,-0.0244,0.1952,0.113242,29.449,-450.076277,-450.068247,-450.067303,-450.110158,9
129670,NC1=C(N=NO1)C1CO1,3.7881,65.65,-0.2252,-0.0203,0.2048,0.100676,28.523,-469.960938,-469.953269,-469.952325,-469.99331,9
129671,C1CN1c2c(onn2)N,3.9295,70.73,-0.2162,-0.0177,0.1985,0.112511,29.584,-450.070869,-450.06291,-450.061966,-450.103816,9
129672,c1c(c(on1)N)NC=N,4.8013,72.54,-0.2106,-0.0079,0.2027,0.114195,30.025,-450.113802,-450.105466,-450.104522,-450.147416,9
129673,C(=N)Nc1c([nH]nn1)N,3.1414,72.53,-0.1911,0.0122,0.2033,0.115913,29.552,-446.30736,-446.299518,-446.298574,-446.340107,9
129674,C(=N)Nc1c(onn1)N,4.5868,69.38,-0.2015,-0.0152,0.1863,0.102205,29.087,-466.169579,-466.161838,-466.160894,-466.201978,9
129675,c1c(c(on1)NC=N)N,5.4882,74.57,-0.212,-0.0091,0.2029,0.114213,29.896,-450.106495,-450.098239,-450.097295,-450.140013,9
129676,C(=N)Nc1c(nno1)N,5.7968,71.38,-0.2254,-0.0303,0.1951,0.10137,29.753,-466.155097,-466.146797,-466.145853,-466.18852,9
129677,c1c(c([nH]n1)N)NC=O,6.3671,71.28,-0.2123,0.01,0.2223,0.115105,29.949,-450.160849,-450.152611,-450.151667,-450.194069,9
129678,c1c(c(on1)N)NC=O,5.1464,67.57,-0.2312,-0.018,0.2132,0.101856,28.8,-470.015654,-470.007505,-470.00656,-470.04929,9
129679,C(=O)Nc1c([nH]nn1)N,1.6048,67.82,-0.2061,-0.0014,0.2047,0.103664,28.421,-466.208759,-466.201095,-466.200151,-466.241415,9
129680,C(=O)Nc1c(onn1)N,2.6477,64.84,-0.2166,-0.0247,0.1919,0.089905,28.035,-486.07029,-486.062711,-486.061767,-486.102671,9
129681,c1c(c([nH]n1)NC=O)N,4.3747,71.54,-0.217,-0.0098,0.2072,0.115686,29.333,-450.165412,-450.157423,-450.156479,-450.198195,9
129682,C(=O)Nc1c(nn[nH]1)N,4.6669,67.55,-0.2329,-0.0239,0.209,0.103308,28.447,-466.205738,-466.197779,-466.196834,-466.238787,9
129683,c1c(c(on1)NC=O)N,6.4061,69.32,-0.2309,-0.0245,0.2064,0.101873,28.742,-470.007418,-469.999359,-469.998415,-470.040821,9
129684,C(=O)Nc1c(nno1)N,5.9862,66.18,-0.2442,-0.0452,0.199,0.08898,28.641,-486.055033,-486.046923,-486.045978,-486.088343,9
129685,c1c(c([nH]n1)C2CC2)N,3.0948,78.79,-0.1899,0.0297,0.2196,0.15031,31.639,-398.130224,-398.12183,-398.120886,-398.163791,9
129686,NC1=C(NN=C1)C1CN1,2.4008,75.22,-0.1999,0.0187,0.2186,0.139295,30.614,-414.168508,-414.160349,-414.159405,-414.201557,9
129687,NC1=C(NN=C1)C1CO1,3.1971,72.71,-0.2038,0.0135,0.2173,0.126322,29.76,-434.052118,-434.043976,-434.043032,-434.085376,9
129688,c1c(c([nH]n1)N2CC2)N,2.2896,75.82,-0.1877,0.0344,0.2221,0.13849,30.734,-414.162231,-414.153932,-414.152988,-414.195695,9
129689,NC1=C(NN=C1)OC=N,1.6601,70.36,-0.2067,0.0044,0.2111,0.113956,30.334,-450.123679,-450.1151,-450.114156,-450.158139,9
129690,c1c(c([nH]n1)OC=O)N,1.8183,65.58,-0.2138,-0.015,0.1988,0.101655,29.399,-470.025735,-470.017373,-470.016429,-470.059638,9
129691,C#Cc1c(c(n[nH]1)O)N,1.4476,76.43,-0.1924,-0.0107,0.1817,0.100822,32.554,-432.852534,-432.843682,-432.842738,-432.8857,9
129692,C(#N)c1c(c(n[nH]1)O)N,3.1917,70.15,-0.213,-0.0327,0.1803,0.090611,30.367,-448.95669,-448.948251,-448.947306,-448.989649,9
129693,C(=O)c1c(c(n[nH]1)O)N,2.9151,70.83,-0.2082,-0.0543,0.154,0.101636,30.784,-470.033931,-470.02549,-470.024546,-470.066796,9
129694,C1CC1c2c(nn[nH]2)N,4.6629,75.1,-0.2036,0.0074,0.2111,0.138399,30.473,-414.172948,-414.164817,-414.163873,-414.206317,9
129695,NC1=C(NN=N1)C1CN1,2.9121,71.74,-0.2164,-0.0063,0.21,0.127516,29.294,-430.212392,-430.204511,-430.203567,-430.245375,9
129696,NC1=C(NN=N1)C1CO1,3.7789,69.21,-0.2131,-0.0052,0.2078,0.114333,28.68,-450.094205,-450.086343,-450.085399,-450.127189,9
129697,C1CN1c2c(nn[nH]2)N,4.0359,72.33,-0.2006,0.0095,0.2101,0.126682,29.49,-430.204566,-430.196614,-430.19567,-430.237541,9
129698,NC1=C(NN=N1)OC=N,1.9651,66.94,-0.2234,-0.0104,0.213,0.102009,29.105,-466.163477,-466.15518,-466.154236,-466.197566,9
129699,C(=O)Oc1c(nn[nH]1)N,0.6686,62.13,-0.2302,-0.027,0.2032,0.089636,28.205,-486.064863,-486.056766,-486.055822,-486.098569,9
129700,NC1=C(O)C(=N)C=NN1,3.0577,76.64,-0.1879,-0.0272,0.1607,0.115331,30.268,-450.138901,-450.13108,-450.130136,-450.170858,9
129701,NC1=C(O)C(=N)N=NN1,4.5806,72.9,-0.2013,-0.0477,0.1536,0.102786,29.555,-466.165138,-466.157381,-466.156436,-466.197154,9
129702,NC1=C(O)C(=N)NN=C1,1.7653,75.66,-0.1904,-0.0267,0.1637,0.115497,30.247,-450.149082,-450.141392,-450.140447,-450.180852,9
129703,NC1=C(O)C(=N)NN=N1,1.0521,72.85,-0.2004,-0.0497,0.1507,0.102979,29.595,-466.177184,-466.169592,-466.168648,-466.208919,9
129704,NC1=C(O)C(=N)ON=C1,3.1806,72.47,-0.2073,-0.0498,0.1575,0.101849,29.566,-469.996226,-469.988558,-469.987614,-470.028132,9
129705,NC1=C(O)C(=N)ON=N1,2.5332,70.0,-0.2184,-0.0771,0.1413,0.088836,29.434,-486.031894,-486.024142,-486.023198,-486.063919,9
129706,C#Cc1c(c([nH]n1)N)O,2.2113,74.66,-0.2123,-0.0055,0.2067,0.101121,31.802,-432.844266,-432.83555,-432.834605,-432.877836,9
129707,C(#N)c1c(c([nH]n1)N)O,5.4596,68.6,-0.2293,-0.0278,0.2015,0.090964,29.594,-448.94912,-448.940824,-448.939879,-448.982265,9
129708,c1c(=O)c(c(on1)N)O,3.4728,67.65,-0.2162,-0.0594,0.1569,0.089323,28.924,-489.88237,-489.874748,-489.873803,-489.914264,9
129709,c1c(c(c(=O)on1)O)N,5.4128,66.64,-0.2246,-0.0604,0.1642,0.089765,28.618,-489.897095,-489.88959,-489.888646,-489.928884,9
129710,C(=O)c1c(c([nH]n1)N)O,5.0617,68.85,-0.2244,-0.0472,0.1772,0.101221,30.464,-470.017599,-470.008932,-470.007988,-470.0513,9
129711,C(c1c(c([nH]n1)N)O)O,1.2766,68.2,-0.1969,0.0247,0.2217,0.126004,32.409,-471.208955,-471.200164,-471.19922,-471.242394,9
129712,c1c(c(c(nn1)N)O)O,4.4991,67.91,-0.2286,-0.0225,0.2061,0.102484,29.43,-470.028581,-470.020923,-470.019979,-470.060414,9
129713,c1c(c(n(n1)C=O)N)O,5.2767,68.81,-0.2169,-0.0398,0.1772,0.10125,30.097,-470.022858,-470.014401,-470.013457,-470.056027,9
129714,c1c(c(c(nn1)O)N)O,3.6518,68.85,-0.2164,-0.0167,0.1997,0.102348,29.983,-470.035376,-470.027699,-470.026755,-470.067081,9
129715,NC1=C(O)C=NNC1=N,2.0629,76.19,-0.182,-0.0229,0.1591,0.114786,31.208,-450.143577,-450.135543,-450.134599,-450.175666,9
129716,c1c(c(c(=O)[nH]n1)N)O,3.5461,70.48,-0.1999,-0.0318,0.1681,0.103052,29.777,-470.050877,-470.043135,-470.042191,-470.082745,9
129717,NC1=C(O)C=NOC1=N,3.7972,72.92,-0.2001,-0.045,0.155,0.100982,30.617,-469.991512,-469.983417,-469.982473,-470.023866,9
129718,c1c(c(n(n1)C=O)O)N,5.8031,67.83,-0.2334,-0.0369,0.1965,0.102143,29.166,-470.026374,-470.018394,-470.01745,-470.05894,9
129719,C(=O)n1c(c(nn1)N)O,5.5866,63.8,-0.2487,-0.0603,0.1884,0.089461,28.619,-486.061516,-486.053509,-486.052565,-486.094227,9
129720,c1c(c(c(nn1)O)N)O,3.6518,68.85,-0.2164,-0.0167,0.1997,0.102348,29.983,-470.035376,-470.027699,-470.026755,-470.067081,9
129721,C(=O)n1c(c(nn1)O)N,5.328,64.5,-0.2308,-0.0644,0.1664,0.089235,29.013,-486.062064,-486.05391,-486.052966,-486.094897,9
129722,NC1=C(O)N=NNC1=N,0.8137,73.47,-0.1952,-0.0464,0.1487,0.102811,29.999,-466.178105,-466.170405,-466.16946,-466.209911,9
129723,NC1=C(O)N=NNC1=O,2.0433,67.76,-0.2129,-0.0552,0.1578,0.090959,28.641,-486.084296,-486.076827,-486.075883,-486.115982,9
129724,NC1=C(O)N=NOC1=N,3.1885,70.51,-0.2129,-0.0698,0.1431,0.088306,30.226,-486.033182,-486.025119,-486.024174,-486.065515,9
129725,c1(c(nnoc1=O)O)N,4.9118,64.87,-0.2292,-0.0805,0.1487,0.07629,29.041,-505.933166,-505.925352,-505.924408,-505.965285,9
129726,C#Cc1c(c([nH]n1)O)N,2.3638,73.23,-0.2184,-0.0042,0.2143,0.101746,31.291,-432.846096,-432.837748,-432.836804,-432.878785,9
129727,C(#N)c1c(c([nH]n1)O)N,5.0614,67.26,-0.2402,-0.0281,0.2121,0.091579,29.022,-448.951572,-448.943651,-448.942706,-448.984036,9
129728,C(=O)c1c(c([nH]n1)O)N,4.9183,67.31,-0.2307,-0.0487,0.182,0.102096,29.81,-470.020265,-470.012087,-470.011143,-470.053048,9
129729,C(c1c(c([nH]n1)O)N)O,3.701,68.26,-0.1918,0.0246,0.2164,0.125062,33.351,-471.203873,-471.194752,-471.193807,-471.237572,9
129730,NC1=C(O)NN=CC1=N,1.7367,73.57,-0.2019,-0.03,0.172,0.115445,29.914,-450.136284,-450.128322,-450.127378,-450.168851,9
129731,c1c(=O)c(c([nH]n1)O)N,3.4652,67.52,-0.2276,-0.0375,0.1901,0.103115,28.889,-470.035135,-470.027236,-470.026292,-470.068555,9
129732,NC1=C(O)NN=NC1=N,3.4933,69.91,-0.2158,-0.0541,0.1617,0.102597,29.42,-466.161693,-466.153661,-466.152717,-466.194836,9
129733,NC1=C(O)ON=CC1=N,1.7546,73.36,-0.1939,-0.0488,0.1451,0.101416,30.145,-469.980807,-469.972901,-469.971957,-470.012924,9
129734,c1c(=O)c(c(on1)O)N,3.4722,67.64,-0.2107,-0.0596,0.1511,0.089122,29.129,-489.87814,-489.870424,-489.86948,-489.910125,9
129735,NC1=C(O)ON=NC1=N,1.4315,84.35,-0.171,-0.0926,0.0784,0.085673,33.169,-486.037965,-486.028696,-486.027752,-486.071978,9
129736,NC1=C(OC=N)C=NN1,2.5955,71.05,-0.2132,0.0136,0.2268,0.114211,30.183,-450.126832,-450.118393,-450.117448,-450.160786,9
129737,NC1=C(OC=N)C=NO1,2.1031,67.49,-0.2247,-0.0065,0.2183,0.100895,29.271,-469.981645,-469.973448,-469.972504,-470.015554,9
129738,NC1=C(OC=N)N=NN1,3.6403,68.45,-0.2206,-0.0064,0.2142,0.1022,29.128,-466.167486,-466.159204,-466.158259,-466.201349,9
129739,NC1=C(OC=N)N=NO1,5.2914,64.14,-0.222,-0.0213,0.2007,0.089357,27.909,-486.034352,-486.026823,-486.025879,-486.066615,9
129740,NC1=C(OC=N)ON=C1,1.5869,69.26,-0.2164,-0.0162,0.2002,0.100983,29.171,-469.976802,-469.968497,-469.967553,-470.010784,9
129741,NC1=C(OC=N)ON=N1,1.6504,67.28,-0.2199,-0.0435,0.1764,0.088089,28.938,-486.020384,-486.011954,-486.01101,-486.054904,9
129742,c1c(c([nH]n1)N)OC=O,3.9854,66.0,-0.221,-0.0043,0.2167,0.101898,29.23,-470.029742,-470.021484,-470.020539,-470.063426,9
129743,c1c(c(on1)N)OC=O,2.3421,62.67,-0.2324,-0.0178,0.2147,0.08858,28.338,-489.884132,-489.876115,-489.875171,-489.917717,9
129744,C(=O)Oc1c([nH]nn1)N,5.7868,63.22,-0.2318,-0.0112,0.2205,0.089781,28.232,-486.06914,-486.061058,-486.060114,-486.102614,9
129745,C(=O)Oc1c(onn1)N,4.3202,60.42,-0.2413,-0.0396,0.2017,0.075743,28.236,-505.92964,-505.921579,-505.920635,-505.963128,9
129746,c1c(c(on1)OC=O)N,3.5845,63.53,-0.2273,-0.027,0.2003,0.088618,28.224,-489.87763,-489.869519,-489.868575,-489.911396,9
129747,C(=O)Oc1c(nno1)N,2.2848,60.97,-0.2342,-0.0516,0.1825,0.075865,27.853,-505.920267,-505.912121,-505.911177,-505.954287,9
129748,c1c(c(on1)C2CC2)N,3.8012,77.71,-0.2022,-0.0016,0.2005,0.136963,30.621,-417.984054,-417.975701,-417.974757,-418.018362,9
129749,NC1=C(ON=C1)C1CN1,3.5391,74.24,-0.2102,-0.0138,0.1964,0.125995,29.582,-434.023039,-434.014943,-434.013999,-434.056553,9
129750,NC1=C(ON=C1)C1CO1,3.1372,69.01,-0.2115,-0.012,0.1995,0.113473,28.563,-453.904035,-453.896354,-453.89541,-453.936725,9
129751,c1c(c(on1)N2CC2)N,2.7861,74.27,-0.2058,-0.0042,0.2016,0.125518,29.476,-434.01841,-434.010501,-434.009557,-434.051467,9
129752,C#Cc1c(c(no1)O)N,3.0276,73.29,-0.2121,-0.0316,0.1805,0.08844,30.704,-452.70283,-452.694645,-452.6937,-452.735345,9
129753,C(=O)c1c(c(no1)O)N,5.6596,67.23,-0.2345,-0.0678,0.1667,0.088663,29.449,-489.878681,-489.870622,-489.869678,-489.911273,9
129754,C1CC1c2c(nno2)N,3.3687,73.76,-0.2442,-0.0301,0.214,0.124421,30.067,-434.032436,-434.024162,-434.023218,-434.066156,9
129755,NC1=C(ON=N1)C1CN1,3.2422,70.91,-0.2277,-0.0413,0.1863,0.113466,28.924,-450.069937,-450.061879,-450.060935,-450.103436,9
129756,NC1=C(ON=N1)C1CO1,3.9035,65.74,-0.2211,-0.0377,0.1834,0.10098,28.012,-469.949967,-469.942355,-469.941411,-469.982573,9
129757,C1CN1c2c(nno2)N,3.9812,71.02,-0.2139,-0.0308,0.1831,0.112952,28.98,-450.063224,-450.055336,-450.054391,-450.096422,9
129758,NC1=C2C(O)CN2N=C1,3.0689,74.09,-0.193,0.0247,0.2178,0.126267,29.952,-434.030438,-434.022394,-434.021449,-434.063216,9
129759,NC1=C2C(O)CN2N=N1,5.0739,70.24,-0.2088,0.0076,0.2164,0.114345,28.943,-450.071612,-450.063856,-450.062912,-450.103973,9
129760,NC1=C2C3CC3N2N=C1,2.8618,76.62,-0.1938,0.0041,0.198,0.127174,27.827,-396.86931,-396.862288,-396.861344,-396.90059,9
129761,NC1=C2C3CC3N2N=N1,4.4422,72.8,-0.2068,-0.0117,0.1951,0.115114,26.924,-412.908645,-412.901801,-412.900857,-412.939802,9
129762,C1C=Cc2c1n[nH]c2N,2.9634,79.65,-0.1877,0.009,0.1967,0.127734,28.999,-396.952,-396.944597,-396.943653,-396.98356,9
129763,C1C=Cc2c1noc2N,3.5617,76.48,-0.1962,-0.0032,0.1929,0.114907,27.846,-416.81013,-416.803122,-416.802178,-416.841264,9
129764,c1c(c2n(n1)CC=C2)N,2.6232,81.15,-0.185,-0.0184,0.1666,0.127882,28.079,-396.949747,-396.942493,-396.941549,-396.981381,9
129765,C1C=Cc2n1nnc2N,4.3066,76.92,-0.1988,-0.0321,0.1668,0.116094,26.967,-412.991113,-412.984175,-412.98323,-413.02232,9
129766,C1C=Cc2c1c([nH]n2)N,3.4385,78.8,-0.1987,0.0003,0.199,0.12793,28.843,-396.952398,-396.945037,-396.944093,-396.983917,9
129767,C1C=Cc2c1c(on2)N,4.2262,75.16,-0.2101,-0.0199,0.1902,0.115179,27.592,-416.810357,-416.803409,-416.802465,-416.841453,9
129768,c1c(c2n(n1)C=CC2)N,2.8711,79.92,-0.1882,-0.0086,0.1796,0.127723,28.156,-396.948859,-396.941653,-396.940709,-396.980372,9
129769,C1C=Cn2c1c(nn2)N,4.5783,75.33,-0.2051,-0.0279,0.1772,0.115893,27.01,-412.989317,-412.982403,-412.981459,-413.020486,9
129770,C1Cc2c(n[nH]c2N)C1,3.1121,79.2,-0.1981,0.0352,0.2332,0.151758,30.421,-398.157718,-398.149853,-398.148908,-398.189903,9
129771,C1Cc2c(noc2N)C1,3.8968,75.85,-0.2072,0.0144,0.2216,0.138891,29.305,-418.016393,-418.008913,-418.007969,-418.048163,9
129772,c1c(c2n(n1)CCC2)N,3.0443,79.56,-0.1867,0.036,0.2226,0.152027,29.506,-398.156385,-398.148632,-398.147688,-398.188714,9
129773,C1Cc2c(nnn2C1)N,4.7637,75.36,-0.2029,0.0138,0.2168,0.140309,28.381,-414.198143,-414.190718,-414.189774,-414.230016,9
129774,C1Cn2c1c(c(n2)O)N,1.5988,73.82,-0.1876,0.0225,0.2101,0.126444,30.022,-434.04218,-434.034174,-434.03323,-434.074679,9
129775,C1CNc2c1c([nH]n2)N,3.3774,76.1,-0.1844,0.0436,0.228,0.140345,30.157,-414.199131,-414.1913,-414.190355,-414.231164,9
129776,C1CNc2c1c(on2)N,4.4099,72.62,-0.2055,0.0298,0.2353,0.127712,28.841,-434.059702,-434.052332,-434.051388,-434.091291,9
129777,C1COc2c1c([nH]n2)N,4.5742,71.77,-0.2005,0.0367,0.2372,0.127794,29.026,-434.075213,-434.06753,-434.066586,-434.10734,9
129778,C1COc2c1c(on2)N,5.4603,68.3,-0.2145,0.0217,0.2362,0.115054,27.726,-453.933909,-453.926581,-453.925636,-453.965894,9
129779,C1c2c(noc2N)CN1,3.4578,71.71,-0.2127,0.0108,0.2236,0.127771,28.617,-434.04831,-434.040894,-434.03995,-434.080097,9
129780,C1c2c(n[nH]c2N)CO1,4.0395,71.96,-0.2091,0.0264,0.2355,0.127292,28.945,-434.068968,-434.061016,-434.060072,-434.102527,9
129781,C1c2c(noc2N)CO1,3.6167,68.71,-0.2192,0.004,0.2232,0.114557,27.797,-453.925906,-453.918473,-453.917529,-453.958058,9
129782,c1[nH]c2c(n1)c([nH]n2)N,1.0422,70.82,-0.1886,0.0086,0.1973,0.105571,27.358,-429.068326,-429.061217,-429.060273,-429.099606,9
129783,c1[nH]c2c(n1)c(on2)N,1.9379,67.98,-0.1971,-0.0101,0.187,0.092516,26.326,-448.923767,-448.917047,-448.916103,-448.954605,9
129784,c1nc2c([nH]nc2o1)N,3.1732,66.43,-0.2066,-0.0075,0.1991,0.093174,25.874,-448.936557,-448.92979,-448.928846,-448.967599,9
129785,c1nc2c(onc2o1)N,3.3078,63.75,-0.2166,-0.026,0.1906,0.080016,24.896,-468.790559,-468.784146,-468.783202,-468.821224,9
129786,c1c2c(c([nH]1)N)nn[nH]2,3.9739,71.48,-0.193,-0.016,0.1771,0.104456,27.569,-429.03811,-429.030743,-429.029799,-429.070812,9
129787,c12c([nH]nc1[nH]nn2)N,3.934,67.73,-0.2049,-0.0229,0.1821,0.093217,26.529,-445.080586,-445.073673,-445.072729,-445.111678,9
129788,c1c2c(c([nH]1)N)nno2,5.7458,69.38,-0.1973,-0.0387,0.1587,0.091058,27.289,-448.899406,-448.892252,-448.891307,-448.930846,9
129789,c1c2c(c(o1)N)nno2,4.7585,66.64,-0.203,-0.0533,0.1497,0.078162,26.484,-468.765923,-468.759045,-468.758101,-468.796915,9
129790,c12c([nH]nc1onn2)N,6.7223,64.85,-0.2262,-0.049,0.1772,0.079473,26.33,-464.941123,-464.934178,-464.933234,-464.972228,9
129791,c12c(onc1onn2)N,6.2194,62.94,-0.242,-0.0691,0.1729,0.065586,26.015,-484.795795,-484.788759,-484.787815,-484.827124,9
129792,c1[nH]c2c([nH]nc2n1)N,6.2758,69.88,-0.2106,-0.0003,0.2103,0.105544,27.101,-429.062919,-429.055826,-429.054882,-429.094309,9
129793,c1[nH]c2c(onc2n1)N,6.9627,67.54,-0.2031,-0.0205,0.1825,0.092203,26.402,-448.916114,-448.909152,-448.908208,-448.947357,9
129794,C1CNc2c1n[nH]c2N,2.223,75.78,-0.1833,0.0352,0.2185,0.140405,29.915,-414.191134,-414.183348,-414.182404,-414.223197,9
129795,C1CNc2c1noc2N,3.2504,72.65,-0.1936,0.0121,0.2057,0.127558,28.687,-434.049215,-434.041861,-434.040916,-434.080863,9
129796,c1c(c2n(n1)CCN2)N,2.6162,75.93,-0.1809,0.0378,0.2187,0.140583,28.977,-414.191317,-414.183629,-414.182685,-414.223664,9
129797,C1Cn2c(c(nn2)N)N1,4.6876,71.95,-0.1942,0.0144,0.2087,0.128689,27.957,-430.231766,-430.224356,-430.223412,-430.263729,9
129798,c1c2c(c([nH]1)N)[nH]nn2,5.1938,71.46,-0.1933,-0.0158,0.1775,0.104725,27.501,-429.035925,-429.028864,-429.02792,-429.0671,9
129799,c1nc2c(o1)c([nH]n2)N,4.2318,65.33,-0.2346,-0.0182,0.2163,0.093168,25.403,-448.931316,-448.924462,-448.923518,-448.963419,9
129800,c1nc2c(o1)c(on2)N,5.1001,63.21,-0.2203,-0.0369,0.1835,0.080097,24.752,-468.783734,-468.77729,-468.776346,-468.814498,9
129801,C1COc2c1n[nH]c2N,1.5809,71.52,-0.1983,0.0262,0.2245,0.127592,28.878,-434.067211,-434.059415,-434.05847,-434.099933,9
129802,C1COc2c1noc2N,2.9985,69.22,-0.1946,0.0073,0.2019,0.114622,27.998,-453.922463,-453.915086,-453.914142,-453.954321,9
129803,c1c(c2n(n1)CCO2)N,3.156,71.93,-0.1884,0.0344,0.2228,0.127765,28.113,-434.06526,-434.057591,-434.056647,-434.097917,9
129804,C1COc2n1nnc2N,4.4574,68.29,-0.1981,0.0096,0.2077,0.115854,27.131,-450.103946,-450.096609,-450.095665,-450.135926,9
129805,C1Oc2c([nH]nc2O1)N,3.224,64.92,-0.201,0.0262,0.2272,0.103683,27.499,-469.981833,-469.97449,-469.973546,-470.013594,9
129806,C1Oc2c(onc2O1)N,3.9387,61.57,-0.2079,0.0154,0.2233,0.090642,26.513,-489.837812,-489.830671,-489.829726,-489.869502,9
129807,c1c2c(c([nH]1)N)onn2,4.7737,68.22,-0.2136,-0.0443,0.1694,0.09137,26.845,-448.898057,-448.89108,-448.890136,-448.929245,9
129808,c1c2c(c(o1)N)onn2,3.0199,65.32,-0.2104,-0.0664,0.144,0.078125,25.992,-468.757609,-468.750603,-468.749658,-468.789394,9
129809,c12c([nH]nc1nno2)N,4.6128,64.13,-0.2441,-0.0649,0.1792,0.079428,25.815,-464.934722,-464.927705,-464.926761,-464.966311,9
129810,c12c(onc1nno2)N,4.8827,61.76,-0.2312,-0.084,0.1472,0.066324,25.064,-484.780163,-484.773562,-484.772618,-484.811023,9
129811,NC1=CC(=N)C(N)=NN1,4.2216,80.18,-0.1866,-0.0105,0.1761,0.127529,32.193,-430.259727,-430.25154,-430.250596,-430.291972,9
129812,NC1=CC(=N)C(N)=NO1,3.1266,75.95,-0.209,-0.0212,0.1878,0.113899,31.586,-450.12087,-450.112771,-450.111827,-450.153077,9
129813,NC1=CC(=N)C(O)=NN1,5.0204,75.68,-0.1939,-0.016,0.1779,0.115387,30.738,-450.140635,-450.132776,-450.131832,-450.172659,9
129814,NC1=CC(=N)NN=C1O,3.6088,75.37,-0.1884,-0.0304,0.158,0.114826,31.222,-450.146227,-450.138305,-450.137361,-450.178275,9
129815,NC1=CC(=N)ON=C1N,5.465,76.03,-0.2094,-0.0469,0.1625,0.11445,30.696,-450.115604,-450.10777,-450.106826,-450.14771,9
129816,NC1=CC(=N)ON=C1O,4.8594,71.9,-0.2112,-0.0484,0.1628,0.101484,30.227,-469.996637,-469.988855,-469.987911,-470.028719,9
129817,c1c(n[nH]c1N)C2CC2,3.0718,80.18,-0.2011,0.0413,0.2423,0.149901,32.014,-398.136097,-398.127656,-398.126712,-398.169448,9
129818,NC1=CC(=NN1)C1CN1,4.8888,76.74,-0.2061,0.0265,0.2327,0.139056,30.803,-414.178118,-414.169863,-414.168919,-414.21141,9
129819,NC1=CC(=NN1)C1CO1,3.8703,72.84,-0.2109,0.0217,0.2326,0.126033,30.082,-434.055552,-434.04736,-434.046416,-434.089099,9
129820,c1c([nH]nc1N2CC2)N,2.7702,77.07,-0.1969,0.0436,0.2405,0.138126,31.126,-414.171539,-414.163206,-414.162262,-414.204787,9
129821,c1c(noc1N)C2CC2,3.5829,76.83,-0.213,0.0192,0.2323,0.137049,30.86,-417.995355,-417.987282,-417.986338,-418.028261,9
129822,NC1=CC(=NO1)C1CN1,4.2077,73.56,-0.2203,0.005,0.2253,0.126106,29.697,-434.035585,-434.027681,-434.026737,-434.068469,9
129823,NC1=CC(=NO1)C1CO1,3.7966,69.46,-0.2204,0.0044,0.2248,0.113022,29.102,-453.914985,-453.907162,-453.906218,-453.947753,9
129824,c1c(onc1N2CC2)N,2.9299,73.98,-0.213,0.0231,0.2361,0.125413,29.813,-434.030641,-434.022749,-434.021804,-434.063344,9
129825,c1c(=O)c(n[nH]c1N)N,5.0263,74.41,-0.1998,-0.0133,0.1865,0.115103,31.525,-450.167608,-450.159515,-450.15857,-450.199721,9
129826,c1c(=O)c(noc1N)N,3.14,70.4,-0.2279,-0.0325,0.1954,0.101442,30.847,-470.018894,-470.01086,-470.009916,-470.051071,9
129827,c1c(=O)c(n[nH]c1N)O,6.7883,69.86,-0.2148,-0.0226,0.1921,0.102838,29.96,-470.03679,-470.028999,-470.028055,-470.06883,9
129828,c1c(=O)c(noc1N)O,4.9523,66.17,-0.2367,-0.0426,0.1941,0.089333,29.097,-489.886807,-489.879172,-489.878228,-489.918806,9
129829,c1c(c(n[nH]c1=O)N)N,5.2516,73.71,-0.2098,-0.0367,0.1731,0.116015,30.242,-450.173927,-450.166257,-450.165312,-450.205753,9
129830,c1c(c(n[nH]c1=O)O)N,4.8098,69.37,-0.2147,-0.0381,0.1766,0.102966,29.917,-470.055473,-470.047814,-470.046869,-470.087296,9
129831,c1c(c(noc1=O)N)N,7.331,69.81,-0.2351,-0.0571,0.178,0.102353,29.659,-470.019276,-470.01164,-470.010696,-470.051202,9
129832,c1c(c(noc1=O)O)N,6.7966,65.73,-0.2375,-0.0575,0.1801,0.089244,29.354,-489.900991,-489.89329,-489.892345,-489.933014,9
129833,C#CCc1cc([nH]n1)N,3.3665,77.18,-0.2081,0.0333,0.2414,0.124787,32.568,-396.913869,-396.905033,-396.904089,-396.94809,9
129834,C#CCc1cc(on1)N,3.4782,73.97,-0.2188,0.0104,0.2292,0.111898,31.431,-416.771999,-416.763536,-416.762592,-416.805668,9
129835,c1c(n[nH]c1N)CC#N,5.1546,72.42,-0.2198,0.0186,0.2384,0.114642,30.379,-413.023215,-413.014803,-413.013858,-413.057176,9
129836,c1c(noc1N)CC#N,3.9386,69.22,-0.2311,-0.0054,0.2257,0.101631,29.338,-432.879702,-432.871624,-432.87068,-432.91317,9
129837,c1c(n[nH]c1N)CC=O,4.6628,73.45,-0.2145,-0.0167,0.1979,0.124839,31.291,-434.09446,-434.085664,-434.08472,-434.129272,9
129838,c1c(noc1N)CC=O,5.9215,69.86,-0.226,-0.0187,0.2073,0.111677,30.365,-453.95034,-453.941824,-453.94088,-453.984783,9
129839,c1c(n[nH]c1N)CCO,3.2659,75.51,-0.2046,0.0408,0.2453,0.148728,33.937,-435.278976,-435.269495,-435.268551,-435.314304,9
129840,c1c(noc1N)CCO,2.7329,72.36,-0.2154,0.0191,0.2345,0.135678,32.866,-455.138315,-455.129129,-455.128185,-455.174144,9
129841,c1c([nH]nc1NC=N)N,1.4851,76.58,-0.1916,0.0235,0.2151,0.12727,31.579,-430.26796,-430.259428,-430.258484,-430.301279,9
129842,c1c(onc1NC=N)N,1.8055,72.87,-0.2081,0.0046,0.2126,0.114461,30.293,-450.126059,-450.117929,-450.116984,-450.159007,9
129843,c1c([nH]nc1NC=O)N,3.2956,71.73,-0.206,0.0103,0.2163,0.115024,30.326,-450.170856,-450.162578,-450.161634,-450.203966,9
129844,c1c(onc1NC=O)N,1.5304,68.14,-0.2194,-0.0091,0.2103,0.102118,29.12,-470.027951,-470.020047,-470.019103,-470.060702,9
129845,c1c(n(nc1O)C=O)N,4.7744,69.27,-0.2269,-0.0327,0.1941,0.102085,29.539,-470.03902,-470.031112,-470.030167,-470.071435,9
129846,NC1=CC(O)=NNC1=N,0.497,75.3,-0.1878,-0.0213,0.1664,0.115031,31.01,-450.155924,-450.147999,-450.147055,-450.188008,9
129847,c1c(c(=O)[nH]nc1O)N,2.0695,69.76,-0.2067,-0.0314,0.1752,0.103258,29.614,-470.06221,-470.054566,-470.053621,-470.094056,9
129848,NC1=CC(O)=NOC1=N,2.793,71.66,-0.2129,-0.0424,0.1705,0.101433,30.172,-470.005272,-469.997316,-469.996371,-470.037743,9
129849,c1c(c(=O)onc1O)N,4.517,66.2,-0.2298,-0.0552,0.1746,0.089238,29.168,-489.905257,-489.897435,-489.896491,-489.93768,9
129850,NC1=CC(OC=N)=NN1,5.5468,72.57,-0.215,0.0135,0.2285,0.113969,30.625,-450.136309,-450.127749,-450.126805,-450.170125,9
129851,NC1=CC(OC=N)=NO1,3.8425,69.48,-0.2282,-0.0047,0.2235,0.101077,29.378,-469.993231,-469.985065,-469.98412,-470.026685,9
129852,c1c([nH]nc1OC=O)N,6.9233,67.07,-0.2231,0.0016,0.2247,0.101703,29.588,-470.038249,-470.029951,-470.029007,-470.071616,9
129853,c1c(onc1OC=O)N,5.8393,64.12,-0.2354,-0.0171,0.2183,0.088705,28.441,-489.894023,-489.886071,-489.885127,-489.927076,9
129854,c1c2c(cn[nH]2)[nH]c1N,3.8944,75.85,-0.1793,0.0248,0.2041,0.117113,28.551,-413.01241,-413.005159,-413.004215,-413.043658,9
129855,c1c2c(cno2)[nH]c1N,5.8108,72.77,-0.1936,-0.0005,0.1931,0.104032,27.315,-432.86411,-432.857117,-432.856173,-432.895241,9
129856,c1c2c([nH]c1N)nn[nH]2,5.4112,72.49,-0.1908,0.0043,0.1951,0.104897,27.573,-429.049815,-429.042766,-429.041822,-429.080913,9
129857,c1c2c([nH]c1N)nno2,6.6939,70.46,-0.2047,-0.0269,0.1778,0.091096,27.271,-448.907555,-448.900485,-448.89954,-448.938698,9
129858,c1c2cnoc2[nH]c1N,4.6889,70.88,-0.1957,0.0079,0.2035,0.103813,27.355,-432.862118,-432.855063,-432.854119,-432.893374,9
129859,NC1=CC2=C(N1)ON=N2,5.5005,77.76,-0.1822,-0.0573,0.1249,0.089983,29.472,-448.946584,-448.938629,-448.937685,-448.979031,9
129860,c1c2cn[nH]c2[nH]c1N,3.9921,74.65,-0.1807,0.0345,0.2152,0.116767,28.653,-413.007224,-412.999858,-412.998914,-413.038653,9
129861,c1c2cn[nH]c2oc1N,2.7404,70.25,-0.209,0.0131,0.2221,0.104197,27.062,-432.878573,-432.871515,-432.87057,-432.910014,9
129862,c1c2c([nH]c1N)[nH]nn2,6.1,71.33,-0.1929,0.0096,0.2025,0.104524,27.68,-429.040958,-429.033823,-429.032878,-429.072194,9
129863,c1c2c(cn[nH]2)oc1N,3.9544,71.98,-0.1857,0.0168,0.2024,0.104688,27.091,-432.882796,-432.875877,-432.874933,-432.91385,9
129864,c1c2c(cno2)oc1N,5.1731,69.18,-0.2008,-0.0098,0.1909,0.091476,25.972,-452.732651,-452.725977,-452.725033,-452.763567,9
129865,c1c2c(nno2)oc1N,6.4148,67.28,-0.2135,-0.0378,0.1757,0.078247,26.225,-468.775998,-468.769086,-468.768142,-468.807086,9
129866,c1c2cnoc2oc1N,3.437,66.59,-0.226,-0.0092,0.2168,0.091107,25.867,-452.730617,-452.72383,-452.722886,-452.761895,9
129867,NC1=CC2=C(ON=N2)O1,5.1586,73.86,-0.1921,-0.0688,0.1234,0.077424,28.226,-468.82305,-468.815355,-468.814411,-468.855321,9
129868,c1cnn(c1N)C2CC2,3.2544,78.78,-0.1983,0.0411,0.2393,0.149942,31.116,-398.129581,-398.121432,-398.120488,-398.162766,9
129869,C#CCn1c(ccn1)N,3.0851,76.9,-0.2039,0.0246,0.2285,0.125234,31.455,-396.906426,-396.898011,-396.897066,-396.93971,9
129870,c1cnn(c1N)CC#N,2.755,72.03,-0.2206,0.0051,0.2257,0.114743,29.476,-413.011662,-413.003535,-413.002591,-413.045006,9
129871,c1cnn(c1N)CC=O,2.1378,72.3,-0.2071,-0.0427,0.1644,0.125347,30.013,-434.088526,-434.080361,-434.079417,-434.121588,9
129872,c1cnn(c1N)CCO,3.0205,75.15,-0.1938,0.043,0.2368,0.149056,33.005,-435.276697,-435.267656,-435.266711,-435.311058,9
129873,c1c(c(nn1C=O)N)N,5.596,76.24,-0.2109,-0.0258,0.1851,0.114417,30.768,-450.157092,-450.148853,-450.147909,-450.189793,9
129874,c1c(c(nn1C=O)O)N,4.601,71.59,-0.2138,-0.0314,0.1824,0.10186,29.824,-470.035917,-470.027885,-470.026941,-470.06845,9
129875,C#CCn1cc(cn1)N,2.358,78.19,-0.195,0.0229,0.218,0.124825,31.779,-396.899563,-396.890876,-396.889932,-396.933774,9
129876,C#CCn1cc(nn1)N,3.8799,74.29,-0.2112,0.0008,0.212,0.112976,30.692,-412.943042,-412.934637,-412.933693,-412.976834,9
129877,c1c(cn(n1)CC#N)N,2.8414,73.57,-0.2089,0.0023,0.2112,0.11443,29.807,-413.004856,-412.996524,-412.99558,-413.039162,9
129878,c1c(nnn1CC#N)N,2.4848,69.76,-0.2239,-0.0175,0.2064,0.102475,28.771,-429.046849,-429.038797,-429.037852,-429.080436,9
129879,c1c(cn(n1)CC=O)N,2.6601,73.84,-0.2029,-0.0358,0.1671,0.124484,30.844,-434.080508,-434.071774,-434.07083,-434.115418,9
129880,c1c(nnn1CC=O)N,3.1455,70.09,-0.2187,-0.0466,0.1721,0.112598,29.773,-450.123209,-450.114766,-450.113822,-450.157566,9
129881,c1c(cn(n1)CCO)N,1.3637,76.15,-0.1934,0.0259,0.2193,0.149036,33.153,-435.269207,-435.259974,-435.25903,-435.304171,9
129882,c1c(nnn1CCO)N,2.6516,72.25,-0.2096,0.0037,0.2133,0.137162,32.065,-451.312829,-451.303866,-451.302922,-451.347511,9
129883,c1c(cn(n1)C2CC2)N,2.5569,81.02,-0.1897,0.0283,0.218,0.149563,31.429,-398.121869,-398.113531,-398.112587,-398.155737,9
129884,c1c(nnn1C2CC2)N,4.2102,76.94,-0.2064,0.0066,0.213,0.137743,30.315,-414.166191,-414.158148,-414.157203,-414.199418,9
129885,c1c([nH]c2n1cnn2)N,7.3261,70.01,-0.2068,0.019,0.2258,0.104649,27.099,-429.061489,-429.054573,-429.053629,-429.092493,9
129886,c1c(oc2n1cnn2)N,7.4862,66.15,-0.2197,0.0099,0.2296,0.092021,25.775,-448.929637,-448.922942,-448.921997,-448.960603,9
129887,c1c(nc2n1cn[nH]2)N,1.6617,71.22,-0.1875,0.0123,0.1998,0.105039,27.179,-429.072796,-429.065857,-429.064913,-429.10377,9
129888,c1c(nc2n1cno2)N,4.4714,67.81,-0.2034,-0.0173,0.1861,0.092058,25.857,-448.922474,-448.915855,-448.914911,-448.953258,9
129889,c1c([nH]c2n1ncn2)N,5.2418,69.89,-0.2078,0.0233,0.2311,0.105225,26.709,-429.07401,-429.067077,-429.066133,-429.105139,9
129890,c1c(oc2n1ncn2)N,4.9987,66.21,-0.2146,0.0119,0.2265,0.092659,25.333,-448.940943,-448.934289,-448.933345,-448.97195,9
129891,c1c(nc2n1nc[nH]2)N,2.4083,71.29,-0.1803,0.0127,0.1931,0.105001,27.081,-429.070998,-429.064085,-429.063141,-429.101982,9
129892,c1c(nc2n1nco2)N,1.4943,67.29,-0.1947,-0.0135,0.1811,0.092408,25.629,-448.935938,-448.929297,-448.928353,-448.966826,9
129893,c1c([nH]c2n1nnn2)N,8.2273,66.43,-0.2261,-0.0019,0.2241,0.092469,26.079,-445.0873,-445.080513,-445.079569,-445.118266,9
129894,c1c(oc2n1nnn2)N,7.9262,62.9,-0.236,-0.0144,0.2215,0.079763,24.793,-464.952391,-464.945841,-464.944897,-464.983279,9
129895,c1c(nc2n1nn[nH]2)N,2.1761,68.83,-0.2,-0.0222,0.1778,0.092701,26.136,-445.088722,-445.082024,-445.08108,-445.119507,9
129896,c1c(nc2n1nno2)N,3.8816,66.23,-0.215,-0.0557,0.1593,0.079256,25.386,-464.941273,-464.93471,-464.933765,-464.972004,9
129897,c1c(nnc(n1)C=O)N,6.9393,74.14,-0.2402,-0.0769,0.1633,0.089627,27.664,-448.94482,-448.937224,-448.936279,-448.977145,9
129898,c1c(nnc(n1)CO)N,4.8274,72.99,-0.238,-0.0717,0.1663,0.113519,29.932,-450.135867,-450.127742,-450.126798,-450.16917,9
129899,C#Cc1ncc(nn1)N,3.8737,81.81,-0.2339,-0.0666,0.1673,0.089443,28.804,-411.766716,-411.759114,-411.75817,-411.798722,9
129900,c1c(nnc(n1)C#N)N,8.0041,74.66,-0.2557,-0.0869,0.1689,0.07897,26.909,-427.869619,-427.862287,-427.861343,-427.901514,9
129901,c1c(n2c(n1)[nH]cn2)N,3.7555,69.04,-0.2054,0.0039,0.2094,0.105108,26.572,-429.064162,-429.057213,-429.056269,-429.095427,9
129902,c1c(n2c(n1)[nH]nn2)N,0.8252,65.87,-0.2239,-0.0336,0.1903,0.092706,25.66,-445.079265,-445.072491,-445.071546,-445.110375,9
129903,c1c(n2c(n1)ocn2)N,3.2569,64.71,-0.2267,-0.0216,0.2051,0.09252,25.129,-448.928938,-448.922263,-448.921318,-448.960111,9
129904,c1c(n2cnoc2n1)N,4.992,64.81,-0.2297,-0.0255,0.2042,0.09206400000000001,25.373,-448.914164,-448.907351,-448.906407,-448.945731,9
129905,c1c(n2c(n1)onn2)N,3.1668,62.29,-0.2457,-0.0679,0.1778,0.079323,24.818,-464.930576,-464.923959,-464.923015,-464.961628,9
129906,c1c(n(nn1)C2CC2)N,5.4108,74.87,-0.2146,0.0174,0.2321,0.137889,30.193,-414.166124,-414.158121,-414.157177,-414.199134,9
129907,C#CCn1c(cnn1)N,5.268,73.05,-0.2195,0.0086,0.2281,0.113152,30.51,-412.942623,-412.934359,-412.933415,-412.97575,9
129908,c1c(n(nn1)CC#N)N,3.4681,68.32,-0.2352,-0.0109,0.2243,0.102583,28.587,-429.046346,-429.038369,-429.037425,-429.079475,9
129909,c1c(n(nn1)CC=O)N,4.3894,68.36,-0.2221,-0.0541,0.1679,0.113264,29.09,-450.124618,-450.116597,-450.115653,-450.157559,9
129910,c1c(n(nn1)CCO)N,5.6659,71.26,-0.2051,0.0228,0.228,0.137084,32.092,-451.314003,-451.305214,-451.30427,-451.348006,9
129911,c1c(c2cn[nH]c2[nH]1)N,3.3951,73.43,-0.1758,0.0329,0.2087,0.116594,29.119,-413.003137,-412.995632,-412.994688,-413.034639,9
129912,c1c(c2cnoc2[nH]1)N,4.1789,69.66,-0.1913,0.0064,0.1978,0.103661,27.821,-432.858523,-432.851317,-432.850373,-432.889883,9
129913,c1c(c2c([nH]1)[nH]nn2)N,5.1546,70.12,-0.1856,0.0064,0.1921,0.104232,28.321,-429.037167,-429.029794,-429.02885,-429.068604,9
129914,NC1=CNC2=C1N=NO2,4.9726,74.61,-0.1858,-0.0661,0.1197,0.089716,29.647,-448.939063,-448.930868,-448.929924,-448.971906,9
129915,c1c(c2c([nH]1)cn[nH]2)N,3.3336,74.33,-0.1815,0.0177,0.1991,0.1167,28.933,-413.00518,-412.997575,-412.996631,-413.03699,9
129916,c1c(c2c([nH]1)cno2)N,4.7156,71.19,-0.192,-0.0088,0.1832,0.103618,27.792,-432.856717,-432.849326,-432.848382,-432.888514,9
129917,c1c(c2c([nH]1)nno2)N,5.3043,68.37,-0.2051,-0.0379,0.1672,0.09083,27.536,-448.898876,-448.891474,-448.89053,-448.930646,9
129918,c1c(n2c([nH]1)ncn2)N,3.1105,68.37,-0.219,0.0173,0.2363,0.105119,26.613,-429.073406,-429.06629,-429.065346,-429.10515,9
129919,c1c(n2cnnc2[nH]1)N,7.0523,69.13,-0.1979,0.0154,0.2133,0.104262,27.377,-429.058642,-429.051443,-429.050498,-429.090098,9
129920,c1c(n2c([nH]1)nnn2)N,7.232,65.64,-0.2108,-0.0058,0.205,0.092054,26.56,-445.085426,-445.078306,-445.077362,-445.116874,9
129921,NC1=CNN=C(N)C1=N,3.4205,81.27,-0.1701,-0.0134,0.1566,0.127777,32.06,-430.259593,-430.251542,-430.250598,-430.29157,9
129922,c1c(c(=O)c(n[nH]1)N)N,4.0954,75.86,-0.1826,-0.0242,0.1584,0.11563,31.054,-450.164548,-450.156669,-450.155725,-450.196386,9
129923,NC1=CNN=C(O)C1=N,4.0436,76.74,-0.1749,-0.0174,0.1575,0.115354,30.933,-450.141031,-450.133168,-450.132224,-450.172928,9
129924,c1c(c(=O)c(n[nH]1)O)N,5.5877,71.45,-0.1923,-0.0308,0.1615,0.10316,29.707,-470.03579,-470.028168,-470.027224,-470.067549,9
129925,c1c(c(n[nH]1)C2CC2)N,2.5908,79.5,-0.1922,0.031,0.2232,0.150022,31.931,-398.131167,-398.12267,-398.121726,-398.165397,9
129926,NC1=CNN=C1C1CN1,3.5698,76.09,-0.1969,0.0185,0.2153,0.139105,30.826,-414.172045,-414.163739,-414.162795,-414.205605,9
129927,NC1=CNN=C1C1CO1,2.7324,71.76,-0.1958,0.02,0.2159,0.126524,29.876,-434.053577,-434.045689,-434.044745,-434.086208,9
129928,C#CCc1c(c[nH]n1)N,2.3965,76.6,-0.1947,0.026,0.2207,0.125194,32.371,-396.910635,-396.902034,-396.901089,-396.943911,9
129929,c1c(c(n[nH]1)CC#N)N,4.0941,71.57,-0.2082,0.0105,0.2186,0.114942,30.209,-413.019512,-413.011275,-413.010331,-413.052709,9
129930,c1c(c(n[nH]1)CC=O)N,2.364,73.16,-0.196,-0.0307,0.1653,0.125614,30.926,-434.092068,-434.083662,-434.082717,-434.125298,9
129931,c1c(c(n[nH]1)CCO)N,1.6882,74.98,-0.1857,0.0327,0.2183,0.149727,33.214,-435.276332,-435.267485,-435.266541,-435.310544,9
129932,c1c(c(n[nH]1)N2CC2)N,1.508,76.28,-0.1863,0.0325,0.2188,0.138343,30.987,-414.167307,-414.159032,-414.158088,-414.20098,9
129933,c1c(c(n[nH]1)NC=N)N,0.7709,76.08,-0.1794,0.0148,0.1942,0.127873,30.94,-430.264534,-430.256444,-430.2555,-430.297121,9
129934,c1c(c(n[nH]1)NC=O)N,2.5867,71.36,-0.1905,0.0023,0.1929,0.115655,29.763,-450.166905,-450.15901,-450.158066,-450.199451,9
129935,NC1=CNN=C1OC=N,3.7291,71.84,-0.2016,0.0084,0.2101,0.11411,30.568,-450.130423,-450.12186,-450.120916,-450.16431,9
129936,c1c(c(n[nH]1)OC=O)N,5.2822,66.45,-0.2105,-0.0021,0.2084,0.101822,29.532,-470.032469,-470.024152,-470.023208,-470.065999,9
129937,c1c2c(coc2[nH]n1)N,2.275,68.82,-0.1949,0.021,0.2159,0.104699,27.185,-432.872915,-432.866003,-432.865059,-432.903945,9
129938,c1c2c(coc2on1)N,4.5887,65.13,-0.2117,-0.0074,0.2043,0.091626,25.97,-452.724515,-452.717869,-452.716925,-452.755404,9
129939,NC1=COC2=C1N=NO2,5.224,70.11,-0.2058,-0.0807,0.1251,0.077605,27.926,-468.811545,-468.803861,-468.802916,-468.843908,9
129940,c1c2c(c(co2)N)[nH]n1,3.5557,69.99,-0.2011,0.0017,0.2028,0.104912,26.897,-432.872017,-432.865139,-432.864195,-432.90307,9
129941,c1c2c(c(co2)N)on1,3.4362,66.93,-0.2134,-0.0254,0.1879,0.09168,25.861,-452.721479,-452.714811,-452.713866,-452.752452,9
129942,c1c(c2c(o1)nno2)N,4.9799,64.38,-0.2278,-0.0552,0.1727,0.078641,25.884,-468.762837,-468.756035,-468.755091,-468.793889,9
129943,c1c(n2c(o1)ncn2)N,4.4037,64.74,-0.219,0.0039,0.2228,0.092862,25.345,-448.938324,-448.931714,-448.93077,-448.969236,9
129944,c1c(n2cnnc2o1)N,7.477,64.72,-0.2242,-0.0027,0.2215,0.092263,25.487,-448.923667,-448.917075,-448.916131,-448.954544,9
129945,c1c(n2c(o1)nnn2)N,6.9814,61.43,-0.2373,-0.0263,0.2109,0.079907,24.749,-464.947393,-464.940863,-464.939919,-464.97827,9
129946,NC1=CON=C(N)C1=N,0.5339,75.78,-0.1991,-0.0419,0.1571,0.114714,30.733,-450.103903,-450.096115,-450.095171,-450.135798,9
129947,c1c(c(=O)c(no1)N)N,2.0031,70.7,-0.2109,-0.054,0.1569,0.101966,30.334,-470.005411,-469.997566,-469.996621,-470.037359,9
129948,c1c(c(=O)c(no1)O)N,2.8816,66.6,-0.2202,-0.0613,0.1589,0.089708,28.721,-489.876071,-489.868578,-489.867634,-489.907868,9
129949,c1c(c(no1)C2CC2)N,3.7105,75.4,-0.2145,0.0009,0.2154,0.13726,30.554,-417.98268,-417.974554,-417.97361,-418.016094,9
129950,NC1=CON=C1C1CN1,3.6644,72.05,-0.2202,-0.0111,0.2091,0.12611,29.551,-434.02209,-434.014075,-434.013131,-434.055481,9
129951,NC1=CON=C1C1CO1,3.1915,67.69,-0.214,-0.0115,0.2025,0.113415,28.783,-453.903099,-453.895411,-453.894467,-453.935713,9
129952,C#CCc1c(con1)N,3.4514,72.59,-0.216,-0.0051,0.2109,0.112307,31.033,-416.761239,-416.752937,-416.751992,-416.794322,9
129953,c1c(c(no1)CC#N)N,2.518,67.62,-0.2295,-0.0214,0.2081,0.101958,28.964,-432.868106,-432.860144,-432.8592,-432.901098,9
129954,c1c(c(no1)CC=O)N,1.6576,68.41,-0.2146,-0.0497,0.1649,0.112565,29.632,-453.942141,-453.933886,-453.932942,-453.976025,9
129955,c1c(c(no1)CCO)N,2.6694,70.91,-0.2183,-0.0026,0.2157,0.136297,32.463,-455.126366,-455.117408,-455.116464,-455.160665,9
129956,c1c(c(no1)N2CC2)N,3.0225,72.27,-0.2099,0.0058,0.2157,0.125745,29.527,-434.018941,-434.011088,-434.010144,-434.051673,9
129957,c1c(c(no1)NC=N)N,2.79,71.75,-0.2019,-0.0112,0.1907,0.115084,29.459,-450.115233,-450.107485,-450.106541,-450.147641,9
129958,c1c(c(no1)NC=O)N,7.0482,66.99,-0.2479,-0.02,0.2279,0.101558,28.913,-470.006066,-469.997801,-469.996857,-470.040378,9
129959,NC1=CON=C1OC=N,2.0191,68.03,-0.2225,-0.0181,0.2044,0.101209,29.228,-469.979941,-469.971716,-469.970772,-470.013639,9
129960,c1c(c(no1)OC=O)N,4.2113,62.85,-0.2311,-0.0283,0.2028,0.088819,28.282,-489.88047,-489.872457,-489.871513,-489.913773,9
129961,NC1=NC(=N)C(N)=NO1,2.1729,70.38,-0.2292,-0.0276,0.2016,0.102467,30.537,-466.192394,-466.184405,-466.183461,-466.224669,9
129962,NC1=NC(=[NH2+])[N-]N=C1O,3.3059,70.29,-0.2068,-0.0314,0.1755,0.102779,30.714,-466.228264,-466.220347,-466.219403,-466.260204,9
129963,C1CC1c2nc([nH]n2)N,3.1336,75.84,-0.2133,0.0294,0.2428,0.138781,30.625,-414.207786,-414.199638,-414.198694,-414.241156,9
129964,NC1=NC(=NN1)C1CN1,4.7135,72.15,-0.2172,0.0194,0.2366,0.127806,29.527,-430.248202,-430.240271,-430.239326,-430.281121,9
129965,NC1=NC(=NN1)C1CO1,4.1327,68.35,-0.2257,0.0125,0.2382,0.114734,28.826,-450.125454,-450.117562,-450.116618,-450.158846,9
129966,C1CN1c2nc([nH]n2)N,2.9819,72.57,-0.2037,0.0369,0.2406,0.127009,29.739,-430.242868,-430.234874,-430.233929,-430.275773,9
129967,C1CC1c2nc(on2)N,2.3897,72.29,-0.2346,0.0063,0.2408,0.125853,29.557,-434.0679,-434.060002,-434.059058,-434.1014,9
129968,NC1=NC(=NO1)C1CN1,3.5982,68.67,-0.238,-0.0036,0.2344,0.114826,28.494,-450.107162,-450.099491,-450.098547,-450.139828,9
129969,NC1=NC(=NO1)C1CO1,3.0475,64.58,-0.2472,-0.0116,0.2356,0.101673,27.867,-469.983446,-469.975762,-469.974818,-470.016916,9
129970,C1CN1c2nc(on2)N,2.1961,69.21,-0.2271,0.0154,0.2425,0.114283,28.514,-450.103571,-450.095927,-450.094982,-450.136087,9
129971,c1(c(=O)nc([nH]n1)N)N,5.2228,69.24,-0.2147,-0.0211,0.1936,0.103491,30.494,-466.234756,-466.22681,-466.225866,-466.266878,9
129972,c1(c(=O)nc(on1)N)N,2.9259,64.92,-0.2409,-0.0398,0.2011,0.089777,29.895,-486.088121,-486.080078,-486.079134,-486.12057,9
129973,c1(c(n[nH]c(=O)n1)O)N,5.8384,65.12,-0.2288,-0.0516,0.1772,0.090746,29.231,-486.11588,-486.108002,-486.107058,-486.148359,9
129974,C#CCc1nc([nH]n1)N,3.7506,72.79,-0.2274,0.025,0.2524,0.113606,31.267,-412.983393,-412.974894,-412.973949,-413.017092,9
129975,C#CCc1nc(on1)N,2.8482,69.26,-0.2472,0.0011,0.2483,0.100659,30.198,-432.842913,-432.834688,-432.833744,-432.876312,9
129976,C(C#N)c1nc(on1)N,4.5025,64.47,-0.2599,-0.0149,0.2449,0.090358,28.142,-448.950051,-448.942193,-448.941248,-448.983267,9
129977,C(C=O)c1nc([nH]n1)N,5.6258,68.57,-0.2282,-0.0169,0.2113,0.113456,30.127,-450.164426,-450.155911,-450.154967,-450.198792,9
129978,C(C=O)c1nc(on1)N,5.1521,65.08,-0.2469,-0.0291,0.2178,0.100396,29.191,-470.023333,-470.015045,-470.014101,-470.057426,9
129979,C(CO)c1nc([nH]n1)N,4.4586,71.16,-0.2227,0.0309,0.2537,0.137624,32.581,-451.350808,-451.341707,-451.340762,-451.38544,9
129980,C(CO)c1nc(on1)N,4.1503,67.72,-0.2435,0.0052,0.2487,0.124863,31.491,-471.211478,-471.202721,-471.201777,-471.245714,9
129981,C(=N)Nc1nc([nH]n1)N,3.3989,72.45,-0.2019,0.0207,0.2225,0.115627,30.455,-446.332561,-446.324217,-446.323273,-446.365883,9
129982,C(=N)Nc1nc(on1)N,4.1214,68.67,-0.2257,0.0011,0.2268,0.102687,29.337,-466.192906,-466.184884,-466.183939,-466.225824,9
129983,C(=O)Nc1nc([nH]n1)N,5.3523,67.44,-0.2179,0.0052,0.2231,0.103382,29.211,-466.235176,-466.227077,-466.226132,-466.268374,9
129984,C(=O)Nc1nc(on1)N,5.6828,63.67,-0.2414,-0.0148,0.2266,0.090358,28.171,-486.094088,-486.086265,-486.085321,-486.126946,9
129985,C(=O)n1c(nc(n1)O)N,6.06,64.36,-0.2371,-0.044,0.1931,0.090581,28.498,-486.106926,-486.09917,-486.098226,-486.139263,9
129986,c1(c(=O)[nH]nc(n1)O)N,0.4229,65.06,-0.2191,-0.0462,0.1729,0.091972,28.26,-486.121639,-486.114281,-486.113337,-486.153293,9
129987,NC1=NC(O)=NOC1=N,1.8734,66.53,-0.2309,-0.0584,0.1725,0.090447,28.563,-486.066788,-486.059305,-486.058361,-486.098735,9
129988,c1(c(=O)onc(n1)O)N,3.0429,61.24,-0.2483,-0.0727,0.1756,0.078296,27.567,-505.964512,-505.957209,-505.956265,-505.996271,9
129989,NC1=NC(OC=N)=NN1,5.9581,67.79,-0.2278,0.0061,0.234,0.102778,29.217,-466.205915,-466.197719,-466.196775,-466.23929,9
129990,NC1=NC(OC=N)=NO1,3.973,64.45,-0.2495,-0.0127,0.2367,0.089813,28.107,-486.064322,-486.056397,-486.055452,-486.097567,9
129991,C(=O)Oc1nc([nH]n1)N,7.1499,62.5,-0.2392,-0.0068,0.2324,0.090438,28.232,-486.107375,-486.099408,-486.098464,-486.140409,9
129992,C(=O)Oc1nc(on1)N,5.6656,59.22,-0.2596,-0.026,0.2336,0.077384,27.213,-505.964632,-505.956895,-505.955951,-505.997519,9
129993,NC1=[NH+]C2=C(C1)C=N[N-]2,12.5218,79.41,-0.1751,-0.0454,0.1297,0.114951,28.463,-412.966331,-412.958835,-412.95789,-412.998271,9
129994,c1c2c(on1)N=C(C2)N,6.9833,71.72,-0.2052,-0.0196,0.1856,0.1035,26.805,-432.871752,-432.864808,-432.863864,-432.902925,9
129995,NC1=[NH+]C2=C(C1)N=N[N-]2,14.0597,73.41,-0.1901,-0.0579,0.1322,0.103025,27.55,-429.007171,-428.999884,-428.99894,-429.038798,9
129996,NC1=NC2=C(C1)N=NO2,7.4661,75.84,-0.2262,-0.0585,0.1678,0.089518,28.804,-448.95447,-448.946278,-448.945334,-448.987801,9
129997,C1c2c(nn[nH]2)N=C1N,7.4727,70.54,-0.2043,-0.0113,0.193,0.104547,26.695,-429.047332,-429.040521,-429.039576,-429.078316,9
129998,NC1=NC2=C(C1)ON=N2,5.0954,77.47,-0.1987,-0.0619,0.1369,0.089211,28.988,-448.939861,-448.931997,-448.931053,-448.972361,9
129999,c1c2c(nc([nH]2)N)on1,6.6971,67.84,-0.2072,-0.0069,0.2003,0.092734,26.019,-448.927787,-448.921061,-448.920117,-448.958683,9
130000,c12c([nH]nn1)nc([nH]2)N,4.8053,67.53,-0.2054,-0.0024,0.203,0.093653,26.17,-445.112029,-445.105293,-445.104348,-445.142867,9
130001,c12c(nc([nH]1)N)onn2,6.9689,65.41,-0.2184,-0.035,0.1834,0.079583,26.138,-464.968332,-464.961448,-464.960504,-464.99933,9
130002,c1c2c([nH]c(n2)N)[nH]n1,5.1397,70.37,-0.1943,0.0282,0.2225,0.10551,27.339,-429.068987,-429.061933,-429.060989,-429.1001,9
130003,c12c(nc([nH]1)N)nn[nH]2,7.5258,67.06,-0.2067,0.0028,0.2094,0.093123,26.449,-445.102607,-445.095752,-445.094808,-445.133564,9
130004,c1c2c([nH]n1)nc(o2)N,3.2761,66.92,-0.2037,0.0089,0.2126,0.093571,25.685,-448.947879,-448.941314,-448.94037,-448.978597,9
130005,c1c2c(nc(o2)N)on1,5.4188,63.92,-0.2192,-0.018,0.2012,0.080212,24.712,-468.796155,-468.789761,-468.788817,-468.826809,9
130006,NC1=NC2=C(O1)N=NO2,6.2024,69.06,-0.2312,-0.0882,0.1431,0.065872,27.142,-484.8752,-484.867574,-484.86663,-484.907596,9
130007,c1c2c(oc(n2)N)on1,4.1015,62.63,-0.2195,-0.0093,0.2102,0.079951,24.821,-468.79047,-468.784037,-468.783093,-468.821171,9
130008,NC1=NC2=C(ON=N2)O1,4.1019,68.82,-0.2133,-0.0796,0.1337,0.066271,26.821,-484.891552,-484.884179,-484.883235,-484.923553,9
130009,c1c2n(nn1)CC(=N2)N,7.0913,71.79,-0.2184,-0.0298,0.1886,0.104464,26.169,-429.055431,-429.04865,-429.047706,-429.086482,9
130010,c1c2c([nH]c(n2)N)n[nH]1,1.5171,71.41,-0.1948,0.0174,0.2121,0.105665,27.364,-429.077972,-429.071035,-429.07009,-429.108899,9
130011,c1c2c([nH]c(n2)N)no1,4.6177,67.77,-0.2146,-0.0106,0.204,0.09263,26.109,-448.927846,-448.92123,-448.920286,-448.958578,9
130012,c1c2c(no1)oc(n2)N,4.1742,63.58,-0.2278,-0.0191,0.2087,0.080173,24.771,-468.798427,-468.792116,-468.791172,-468.828948,9
130013,c1nc2n(n1)CC(=N2)N,6.463,70.4,-0.2204,-0.0271,0.1934,0.105135,25.901,-429.083757,-429.076952,-429.076008,-429.11493,9
130014,c1c2c(nc([nH]2)N)n[nH]1,4.9265,71.46,-0.2004,0.0161,0.2165,0.105648,27.362,-429.07621,-429.069295,-429.068351,-429.1071,9
130015,C1c2c(n[nH]n2)N=C1N,3.9399,70.96,-0.2097,-0.0029,0.2068,0.104901,26.878,-429.060696,-429.0538,-429.052856,-429.091694,9
130016,c12c(nc([nH]1)N)n[nH]n2,4.0868,67.38,-0.2131,-0.0061,0.2069,0.093905,26.287,-445.117542,-445.110728,-445.109784,-445.148426,9
130017,c12c(n[nH]n1)oc(n2)N,2.7532,63.09,-0.2249,-0.0151,0.2098,0.081409,24.978,-464.987543,-464.98102,-464.980076,-465.018247,9
130018,c1c2c(nc([nH]2)N)no1,7.059,67.71,-0.2274,-0.0119,0.2154,0.092629,26.127,-448.926054,-448.919452,-448.918508,-448.956751,9
130019,c1c2c(nc(o2)N)no1,5.7088,63.49,-0.2417,-0.02,0.2216,0.080156,24.828,-468.797131,-468.7908,-468.789856,-468.827668,9
130020,C1c2c(non2)N=C1N,7.6427,67.63,-0.2392,-0.031,0.2082,0.09107,26.237,-448.898127,-448.891237,-448.890293,-448.929377,9
130021,c12c(nc([nH]1)N)non2,7.5806,64.2,-0.2442,-0.0396,0.2046,0.080273,25.477,-464.953216,-464.946678,-464.945734,-464.9839,9
130022,c12c(non1)oc(n2)N,6.5884,60.1,-0.2574,-0.0492,0.2082,0.067638,24.275,-484.822034,-484.815706,-484.814762,-484.852613,9
130023,c1c(nnc(n1)N)C=O,5.5554,74.27,-0.2406,-0.0818,0.1587,0.089773,27.596,-448.952305,-448.94456,-448.943615,-448.984979,9
130024,c1c(nnc(n1)N)CO,1.2322,72.66,-0.2229,-0.0559,0.167,0.113543,30.154,-450.139447,-450.13114,-450.130196,-450.173267,9
130025,C#Cc1cnc(nn1)N,2.6565,81.68,-0.2314,-0.0667,0.1647,0.089604,28.888,-411.776757,-411.76904,-411.768096,-411.808924,9
130026,c1c(nnc(n1)N)C#N,6.2767,74.57,-0.2529,-0.0871,0.1658,0.079132,26.861,-427.880066,-427.872571,-427.871627,-427.912368,9
130027,c1nc(n(n1)C2CC2)N,3.8916,73.79,-0.2186,0.0312,0.2498,0.138775,29.798,-414.19933,-414.191422,-414.190478,-414.232361,9
130028,C#CCn1c(ncn1)N,3.5798,72.06,-0.2234,0.0153,0.2387,0.114067,30.095,-412.975464,-412.967293,-412.966349,-413.008624,9
130029,c1nc(n(n1)CC#N)N,1.8158,67.29,-0.2389,-0.006,0.233,0.1035,28.186,-429.079306,-429.07142,-429.070476,-429.112496,9
130030,c1nc(n(n1)CC=O)N,3.3136,67.5,-0.2258,-0.0528,0.173,0.114172,28.658,-450.157267,-450.149339,-450.148395,-450.190216,9
130031,c1nc(n(n1)CCO)N,4.4595,70.15,-0.2148,0.0304,0.2451,0.138905,30.851,-451.348188,-451.339893,-451.338948,-451.381414,9
130032,c1c2c([nH]n1)CN=C2N,0.8662,73.02,-0.2184,0.0073,0.2257,0.117558,27.064,-413.017363,-413.010541,-413.009597,-413.048349,9
130033,c1c2c(on1)CN=C2N,2.8632,69.27,-0.233,-0.02,0.213,0.104038,26.254,-432.865294,-432.8586,-432.857656,-432.896233,9
130034,C1c2c(nn[nH]2)C(=N1)N,2.2638,69.5,-0.2281,-0.0093,0.2188,0.105095,26.379,-429.051445,-429.044704,-429.04376,-429.082381,9
130035,NC1=NCC2=C1N=NO2,3.3506,75.18,-0.2336,-0.0791,0.1545,0.089806,28.494,-448.942827,-448.935028,-448.934084,-448.975349,9
130036,c1c2c(on1)C(=NC2)N,1.477,70.19,-0.2366,-0.0401,0.1965,0.104059,26.296,-432.86451,-432.857795,-432.85685,-432.895456,9
130037,NC1=NCC2=C1ON=N2,1.6855,76.43,-0.2434,-0.07,0.1734,0.089976,28.606,-448.94412,-448.936218,-448.935274,-448.976699,9
130038,c1c2c(n[nH]1)C(=NC2)N,2.795,73.82,-0.2187,-0.0066,0.2122,0.11742,27.276,-413.019723,-413.012882,-413.011938,-413.050664,9
130039,c1c2c(no1)C(=NC2)N,1.1903,69.74,-0.2387,-0.0367,0.2021,0.104148,26.364,-432.867473,-432.860769,-432.859825,-432.898383,9
130040,c1nc2n(n1)C(=NC2)N,2.3698,68.61,-0.2467,-0.0212,0.2255,0.10533,25.686,-429.085803,-429.079159,-429.078215,-429.116706,9
130041,c1c2c(n[nH]1)CN=C2N,4.0888,73.84,-0.2184,-0.0043,0.2141,0.117353,27.212,-413.01887,-413.012055,-413.01111,-413.049804,9
130042,C1c2c(n[nH]n2)C(=N1)N,1.9646,69.78,-0.2313,-0.0275,0.2038,0.105625,26.218,-429.057702,-429.051014,-429.05007,-429.08856,9
130043,c1c2c(no1)CN=C2N,3.6729,69.81,-0.2362,-0.0327,0.2035,0.104065,26.318,-432.867438,-432.860762,-432.859818,-432.89834,9
130044,C1c2c(non2)C(=N1)N,3.0981,66.18,-0.2534,-0.0646,0.1887,0.091668,25.786,-448.890396,-448.883757,-448.882813,-448.921272,9
130045,c1cn(nc1N)C2CC2,1.6219,80.1,-0.1957,0.0314,0.2271,0.149958,31.124,-398.132263,-398.124145,-398.1232,-398.165433,9
130046,c1nc(nn1C2CC2)N,2.2185,75.25,-0.2085,0.0184,0.2269,0.138873,29.804,-414.199533,-414.191666,-414.190721,-414.23244,9
130047,NC1=NN(C=O)C(=N)N1,7.2715,69.55,-0.2136,-0.0134,0.2003,0.102483,29.708,-466.216587,-466.208576,-466.207631,-466.249149,9
130048,NC1=NN(C=O)C(=N)O1,5.7343,65.63,-0.2278,-0.0217,0.2061,0.089935,28.4,-486.094233,-486.086486,-486.085542,-486.126674,9
130049,C(=O)n1c(=O)[nH]c(n1)N,6.2659,64.24,-0.2332,-0.0244,0.2088,0.09074,28.327,-486.126612,-486.118871,-486.117927,-486.158994,9
130050,C(=O)n1c(=O)oc(n1)N,4.6713,60.38,-0.2465,-0.0358,0.2107,0.078037,27.203,-506.000863,-505.993328,-505.992384,-506.033138,9
130051,c1c(nn(c1N)C=O)N,6.0062,74.46,-0.2122,-0.0252,0.1869,0.114253,31.055,-450.159236,-450.150975,-450.150031,-450.191869,9
130052,C(=O)n1c(nc(n1)N)N,4.6324,69.57,-0.2188,-0.0348,0.1839,0.102907,29.943,-466.231842,-466.223796,-466.222852,-466.264328,9
130053,C(=O)n1c(nc(n1)N)O,4.471,65.01,-0.2277,-0.0361,0.1916,0.09071,28.475,-486.1111,-486.103391,-486.102447,-486.143353,9
130054,C(=O)n1nc(c(n1)N)N,5.5663,72.79,-0.2228,-0.0412,0.1816,0.102906,29.595,-466.205955,-466.19796,-466.197016,-466.23844,9
130055,C(=O)n1nc(c(n1)O)N,4.5912,68.18,-0.2288,-0.046,0.1828,0.090263,28.722,-486.083419,-486.075626,-486.074682,-486.115737,9
130056,C#CCn1ccc(n1)N,1.6388,78.48,-0.1987,0.0287,0.2274,0.124934,31.705,-396.908119,-396.899542,-396.898598,-396.942069,9
130057,C#CCn1cnc(n1)N,2.0999,73.62,-0.212,0.0183,0.2303,0.113788,30.383,-412.975212,-412.966863,-412.965919,-413.009103,9
130058,C#CCn1ncc(n1)N,1.4065,74.36,-0.2156,0.001,0.2166,0.113486,30.515,-412.949775,-412.941398,-412.940454,-412.983668,9
130059,C#CCn1nc(nn1)N,2.3711,70.17,-0.2349,-0.0194,0.2155,0.101544,29.522,-428.994063,-428.98591,-428.984965,-429.027577,9
130060,c1cn(nc1N)CC#N,4.7367,73.62,-0.2137,0.0045,0.2182,0.114581,29.742,-413.012886,-413.004702,-413.003757,-413.046697,9
130061,c1nc(nn1CC#N)N,4.1625,68.93,-0.2264,-0.0069,0.2195,0.103347,28.483,-429.078265,-429.070324,-429.06938,-429.111756,9
130062,c1c(nn(n1)CC#N)N,3.2816,69.7,-0.2292,-0.0168,0.2123,0.103113,28.511,-429.054841,-429.046846,-429.045902,-429.088463,9
130063,C(C#N)n1nc(nn1)N,2.4222,65.61,-0.2482,-0.0376,0.2107,0.091077,27.577,-445.09734,-445.08955,-445.088605,-445.130621,9
130064,c1cn(nc1N)CC=O,3.1747,73.88,-0.2059,-0.0326,0.1733,0.124572,30.778,-434.089226,-434.080573,-434.079629,-434.124662,9
130065,c1nc(nn1CC=O)N,2.0265,69.13,-0.22,-0.0399,0.1802,0.113423,29.476,-450.155617,-450.147247,-450.146303,-450.190173,9
130066,c1c(nn(n1)CC=O)N,2.9864,70.07,-0.2213,-0.0366,0.1847,0.113063,29.575,-450.13145,-450.122988,-450.122044,-450.166282,9
130067,C(C=O)n1nc(nn1)N,2.3468,65.93,-0.2408,-0.0465,0.1943,0.101127,28.621,-466.17526,-466.167032,-466.166088,-466.209509,9
130068,c1cn(nc1N)CCO,1.7265,76.27,-0.1978,0.0311,0.2289,0.149213,33.052,-435.277972,-435.268915,-435.267971,-435.312547,9
130069,c1nc(nn1CCO)N,2.0928,71.62,-0.2114,0.0179,0.2293,0.13803,31.761,-451.345314,-451.336494,-451.335549,-451.379667,9
130070,c1c(nn(n1)CCO)N,1.4536,72.5,-0.212,0.0073,0.2194,0.137505,31.92,-451.320265,-451.311254,-451.31031,-451.355143,9
130071,C(CO)n1nc(nn1)N,2.6426,68.31,-0.2318,-0.014,0.2178,0.125536,30.964,-467.365337,-467.356521,-467.355577,-467.399935,9
130072,c1c(nn(n1)C2CC2)N,1.2296,77.66,-0.2052,0.0075,0.2127,0.138371,30.002,-414.175369,-414.167376,-414.166432,-414.208958,9
130073,C1CC1n2nc(nn2)N,2.3738,73.0,-0.2261,-0.0136,0.2126,0.126402,29.027,-430.219867,-430.212051,-430.211107,-430.253556,9
130074,NC1=NN2C3CC3C2=C1,2.6338,76.63,-0.2,0.0048,0.2048,0.127292,27.727,-396.878904,-396.87208,-396.871136,-396.909829,9
130075,NC1=NN2C3CC3C2=N1,2.5506,71.47,-0.2122,-0.0102,0.202,0.115837,26.593,-412.943045,-412.936416,-412.935471,-412.973825,9
130076,c1c2n(nc1N)C=CC2,1.9794,80.6,-0.1854,-0.0056,0.1798,0.127693,28.256,-396.958016,-396.950939,-396.949995,-396.98922,9
130077,C1C=Cn2c1nc(n2)N,2.026,74.94,-0.1982,-0.018,0.1802,0.11626,27.118,-413.023162,-413.016302,-413.015357,-413.054187,9
130078,c1cn2c(n1)[nH]c(n2)N,4.2151,69.92,-0.202,0.0258,0.2278,0.10519,26.79,-429.075153,-429.068325,-429.067381,-429.106073,9
130079,c1cn2c(n1)oc(n2)N,3.8907,65.75,-0.2162,0.0143,0.2305,0.092697,25.414,-448.944659,-448.938134,-448.93719,-448.975408,9
130080,c1cn2c([nH]1)nc(n2)N,3.0565,70.36,-0.1949,0.0273,0.2222,0.105369,26.914,-429.083996,-429.077198,-429.076253,-429.11483,9
130081,c1coc2n1nc(n2)N,2.1795,66.39,-0.2086,0.0022,0.2108,0.092905,25.315,-448.947439,-448.940985,-448.940041,-448.978097,9
130082,c1nnc2n1nc([nH]2)N,6.8738,65.64,-0.232,0.0093,0.2413,0.093206,25.782,-445.106972,-445.10031,-445.099366,-445.137798,9
130083,c1nnc2n1nc(o2)N,6.5213,61.74,-0.2499,-0.0021,0.2478,0.080636,24.463,-464.974906,-464.968533,-464.967589,-465.005554,9
130084,c1n[nH]c2n1nc(n2)N,1.1328,66.53,-0.2176,0.003,0.2206,0.094039,25.462,-445.122864,-445.116338,-445.115394,-445.15352,9
130085,c1noc2n1nc(n2)N,2.8235,63.32,-0.2327,-0.028,0.2047,0.080823,24.352,-464.970692,-464.964397,-464.963453,-465.001245,9
130086,NC1=NN2CC(O)C2=C1,1.2072,74.1,-0.201,0.0174,0.2185,0.126507,29.848,-434.041552,-434.033707,-434.032763,-434.073923,9
130087,NC1=NN2CC(O)C2=N1,1.3604,69.23,-0.2101,0.011,0.2211,0.114767,28.914,-450.103102,-450.095316,-450.094372,-450.135532,9
130088,c1c2n(nc1N)CC=C2,1.9745,80.33,-0.1905,-0.0212,0.1692,0.127975,28.039,-396.958762,-396.951675,-396.950731,-396.990062,9
130089,C1C=Cc2n1nc(n2)N,2.5763,74.97,-0.1999,-0.0333,0.1666,0.116705,26.796,-413.024796,-413.017961,-413.017017,-413.055887,9
130090,C1Cn2c1c(c(n2)N)N,2.8096,78.17,-0.1847,0.0316,0.2163,0.138939,30.953,-414.162461,-414.154248,-414.153304,-414.195208,9
130091,c1c2n(nc1N)CCC2,2.2837,80.25,-0.1899,0.0413,0.2312,0.152119,29.505,-398.166219,-398.158647,-398.157703,-398.198145,9
130092,C1Cc2nc(nn2C1)N,2.6049,75.34,-0.2014,0.0304,0.2319,0.140844,28.318,-414.233597,-414.226236,-414.225292,-414.265396,9
130093,c1c(nn2c1NCC2)N,3.0733,76.89,-0.1823,0.0515,0.2338,0.140674,29.088,-414.204033,-414.196609,-414.195665,-414.235705,9
130094,C1Cn2c(nc(n2)N)N1,3.3099,71.84,-0.19,0.0438,0.2338,0.129442,27.893,-430.273894,-430.26669,-430.265746,-430.305396,9
130095,c1c(nn2c1OCC2)N,1.8584,72.57,-0.1921,0.0451,0.2372,0.127968,28.107,-434.078622,-434.071287,-434.070343,-434.110401,9
130096,C1COc2n1nc(n2)N,2.8796,67.55,-0.2016,0.036,0.2375,0.116795,26.833,-450.147131,-450.140025,-450.139081,-450.178745,9
130097,c1nc2[nH]c(nn2n1)N,5.7058,65.57,-0.2284,0.0134,0.2418,0.093875,25.313,-445.117892,-445.111306,-445.110362,-445.148677,9
130098,c1nc2n(n1)nc(o2)N,4.6997,61.65,-0.2391,-0.0001,0.2389,0.081257,24.043,-464.985007,-464.978695,-464.977751,-465.015636,9
130099,c1[nH]c2nc(nn2n1)N,3.9053,66.55,-0.2069,0.0029,0.2097,0.093908,25.443,-445.119864,-445.113346,-445.112402,-445.150526,9
130100,c1nn2c(o1)nc(n2)N,1.4546,62.77,-0.2212,-0.0247,0.1965,0.081169,24.123,-464.982659,-464.976374,-464.97543,-465.013247,9
130101,c1([nH]c2nnnn2n1)N,8.4964,62.08,-0.2548,-0.0106,0.2442,0.080957,24.778,-461.129737,-461.123236,-461.122292,-461.160462,9
130102,c1(nn2c(o1)nnn2)N,7.6548,58.38,-0.2664,-0.0244,0.242,0.068239,23.585,-480.994829,-480.988576,-480.987632,-481.025401,9
130103,c1(nc2[nH]nnn2n1)N,3.3193,63.9,-0.2296,-0.0329,0.1967,0.08146,24.6,-461.136159,-461.1298,-461.128856,-461.166692,9
130104,c1(nc2n(n1)nno2)N,3.12,61.59,-0.245,-0.0675,0.1774,0.067764,24.115,-480.987965,-480.981638,-480.980694,-481.018531,9
130105,C(=O)n1c(nnc1N)N,2.9878,66.34,-0.2149,-0.0486,0.1663,0.102707,29.733,-466.220605,-466.212643,-466.211699,-466.252856,9
130106,c1cn2c(nnc2[nH]1)N,5.3138,69.05,-0.1936,0.0121,0.2057,0.104605,27.159,-429.06412,-429.057074,-429.05613,-429.095321,9
130107,c1[nH]c2nnc(n2n1)N,4.7095,65.19,-0.2048,-0.0095,0.1953,0.093228,25.798,-445.101766,-445.095026,-445.094082,-445.132723,9
130108,c1n[nH]c2n1c(nn2)N,3.7004,65.07,-0.21,-0.0153,0.1947,0.093026,25.866,-445.099691,-445.092832,-445.091888,-445.130828,9
130109,c1(nnc2n1nn[nH]2)N,2.1976,62.09,-0.2221,-0.0497,0.1724,0.080568,25.048,-461.113512,-461.106869,-461.105925,-461.144428,9
130110,c1coc2n1c(nn2)N,5.9923,64.75,-0.2178,-0.0097,0.2081,0.092396,25.335,-448.928413,-448.92185,-448.920906,-448.959264,9
130111,c1nn2c(nnc2o1)N,4.523,61.11,-0.2264,-0.0341,0.1923,0.080672,24.294,-464.965375,-464.958956,-464.958011,-464.996171,9
130112,c1noc2n1c(nn2)N,5.8175,61.24,-0.2361,-0.0435,0.1926,0.080177,24.422,-464.947559,-464.941116,-464.940172,-464.978374,9
130113,c1(nnc2n1nno2)N,4.0888,58.62,-0.245,-0.0834,0.1616,0.067279,24.087,-480.963539,-480.957105,-480.956161,-480.994355,9
130114,c1c(c(c(nn1)N)O)O,4.4991,67.91,-0.2286,-0.0225,0.2061,0.102484,29.43,-470.028581,-470.020923,-470.019979,-470.060414,9
130115,c1c([nH]nc1N)C2CC2,2.3068,80.78,-0.195,0.0324,0.2275,0.150189,31.915,-398.138401,-398.130048,-398.129104,-398.17167,9
130116,NC1=NNC(=C1)C1CN1,2.0406,77.12,-0.2033,0.0209,0.2242,0.139065,30.809,-414.178529,-414.170342,-414.169398,-414.211982,9
130117,NC1=NNC(=C1)C1CO1,1.9046,73.34,-0.2023,0.017,0.2193,0.126448,29.824,-434.061237,-434.053296,-434.052352,-434.093971,9
130118,c1c(n[nH]c1N2CC2)N,2.1399,77.02,-0.1914,0.0418,0.2332,0.138325,31.017,-414.172977,-414.164737,-414.163793,-414.206211,9
130119,NC1=CC(N)=NNC1=N,1.8735,80.24,-0.1797,-0.0165,0.1632,0.127522,32.18,-430.273739,-430.265638,-430.264694,-430.305822,9
130120,NC1=NC(N)=[NH+][N-]C1=N,5.1929,77.72,-0.1636,-0.0263,0.1374,0.115868,30.779,-446.319693,-446.311856,-446.310912,-446.351655,9
130121,NC1=NNC(=N)C(O)=C1,2.2642,75.15,-0.195,-0.0285,0.1664,0.115645,29.972,-450.154791,-450.147243,-450.146298,-450.186473,9
130122,NC1=NNC(=N)C=C1O,3.0248,75.2,-0.1859,-0.0324,0.1535,0.114794,31.098,-450.141339,-450.133429,-450.132485,-450.17339,9
130123,NC1=NNC(=N)N1C=O,4.6834,67.63,-0.2122,-0.0297,0.1825,0.102479,29.518,-466.205179,-466.197225,-466.196281,-466.237684,9
130124,NC1=N[N-]C(=[NH2+])N=C1N,3.432,74.9,-0.2027,-0.0303,0.1724,0.115803,31.052,-446.345685,-446.337821,-446.336877,-446.377533,9
130125,NC1=NNC(=N)NC1=O,2.7585,70.19,-0.2087,-0.0446,0.1641,0.103634,29.904,-466.229205,-466.221382,-466.220438,-466.261497,9
130126,C1CC1c2[nH]nc(n2)N,2.2197,76.17,-0.2044,0.0249,0.2293,0.139144,30.427,-414.211146,-414.203145,-414.202201,-414.244065,9
130127,NC1=NNC(=N1)C1CN1,0.8829,72.7,-0.2125,0.0106,0.2231,0.128112,29.333,-430.250966,-430.243152,-430.242208,-430.283701,9
130128,NC1=NNC(=N1)C1CO1,2.2819,68.52,-0.2128,0.0055,0.2183,0.115067,28.616,-450.129425,-450.121726,-450.120781,-450.161947,9
130129,C1CN1c2[nH]nc(n2)N,1.6609,72.3,-0.208,0.0239,0.232,0.127301,29.393,-430.245532,-430.237657,-430.236712,-430.279498,9
130130,NC1=NNC(=O)C(=N)N1,4.7169,69.49,-0.2178,-0.0336,0.1842,0.104358,29.102,-466.226202,-466.218595,-466.217651,-466.258239,9
130131,NC1=NNC(=O)C(=N)O1,5.6189,65.79,-0.225,-0.0473,0.1777,0.090647,28.594,-486.087218,-486.079557,-486.078613,-486.119636,9
130132,c1c(c(=O)[nH]nc1N)N,3.5788,74.5,-0.1972,-0.026,0.1712,0.115688,30.863,-450.180258,-450.172394,-450.17145,-450.21217,9
130133,c1(c(=O)[nH]nc(n1)N)N,2.4002,69.8,-0.203,-0.0372,0.1658,0.104079,29.956,-466.243622,-466.235857,-466.234913,-466.275544,9
130134,c1c(c(n[nH]c1=O)N)O,4.4218,69.27,-0.2071,-0.0416,0.1656,0.103027,29.66,-470.04972,-470.042116,-470.041172,-470.081527,9
130135,C(=O)n1c(n[nH]c1=O)N,5.4221,62.15,-0.2298,-0.04,0.1898,0.090255,28.659,-486.115637,-486.107635,-486.106691,-486.148379,9
130136,c1(c(n[nH]c(=O)n1)N)N,6.143,69.56,-0.2236,-0.0521,0.1715,0.104161,29.332,-466.234212,-466.226634,-466.22569,-466.266111,9
130137,c1(c(nc(=O)[nH]n1)O)N,4.8624,65.22,-0.2211,-0.0598,0.1614,0.091563,28.333,-486.113917,-486.106525,-486.105581,-486.145726,9
130138,NC1=NNC(=O)NC1=N,2.0077,69.66,-0.2145,-0.0378,0.1766,0.104071,29.486,-466.236846,-466.229211,-466.228266,-466.268858,9
130139,c1(c(=O)[nH]c(=O)[nH]n1)N,2.5708,64.44,-0.225,-0.0522,0.1728,0.091937,28.428,-486.138849,-486.131381,-486.130436,-486.170727,9
130140,C#Cc1c(c(n[nH]1)N)N,1.1596,80.71,-0.1904,-0.0068,0.1836,0.113536,33.293,-412.973911,-412.964918,-412.963974,-413.007196,9
130141,C(#N)c1c(c(n[nH]1)N)N,3.297,74.34,-0.2095,-0.0285,0.181,0.103412,31.033,-429.078436,-429.069899,-429.068954,-429.11144,9
130142,C(=O)c1c(c(n[nH]1)N)N,3.3986,75.07,-0.2049,-0.0503,0.1547,0.114405,31.42,-450.15513,-450.146571,-450.145627,-450.18812,9
130143,C#CCc1cc(n[nH]1)N,2.0288,77.5,-0.1996,0.0335,0.233,0.125127,32.247,-396.917268,-396.908584,-396.90764,-396.951584,9
130144,C#CCc1[nH]nc(n1)N,1.8862,72.78,-0.2112,0.0212,0.2324,0.113886,30.943,-412.987083,-412.978712,-412.977768,-413.02063,9
130145,c1c([nH]nc1N)CC#N,3.5787,72.63,-0.2115,0.0146,0.2261,0.114773,30.229,-413.023588,-413.015263,-413.014319,-413.057674,9
130146,C(C#N)c1[nH]nc(n1)N,2.3419,67.98,-0.2235,0.0035,0.227,0.103461,28.95,-429.092649,-429.084618,-429.083674,-429.126142,9
130147,c1c([nH]nc1N)CC=O,2.2738,74.28,-0.2075,-0.0328,0.1747,0.12503,31.193,-434.095919,-434.087197,-434.086253,-434.130838,9
130148,C(C=O)c1[nH]nc(n1)N,2.4745,69.21,-0.218,-0.0351,0.1829,0.11371,29.947,-450.164655,-450.156202,-450.155258,-450.199491,9
130149,c1c([nH]nc1N)CCO,2.6726,75.72,-0.1983,0.0335,0.2318,0.149087,33.719,-435.282543,-435.273222,-435.272277,-435.317609,9
130150,C(CO)c1[nH]nc(n1)N,2.0004,71.4,-0.2109,0.0202,0.2311,0.138018,32.359,-451.352759,-451.343793,-451.342848,-451.387497,9
130151,C(c1c(c(n[nH]1)N)N)O,1.9046,73.05,-0.188,0.0231,0.2111,0.13757,34.29,-451.330657,-451.321101,-451.320157,-451.365699,9
130152,C(c1c(c(n[nH]1)N)O)O,1.0392,68.64,-0.2056,0.0193,0.2249,0.125412,32.923,-471.208149,-471.199008,-471.198064,-471.242437,9
130153,C#Cc1c([nH]nc1N)N,2.9063,78.24,-0.1974,0.0227,0.2201,0.113558,33.597,-412.98127,-412.972377,-412.971433,-413.014258,9
130154,C(#N)c1c([nH]nc1N)N,4.6414,72.07,-0.2134,0.0051,0.2185,0.103545,31.272,-429.089451,-429.081031,-429.080087,-429.122194,9
130155,C(c1c([nH]nc1N)N)O,2.7627,72.1,-0.1908,0.0426,0.2334,0.138128,34.159,-451.336447,-451.327306,-451.326362,-451.369944,9
130156,C(=N)Nc1[nH]nc(n1)N,3.6858,72.23,-0.1987,-0.0051,0.1936,0.11657,29.672,-446.346314,-446.338435,-446.337491,-446.3787,9
130157,c1c(n[nH]c1NC=O)N,3.5167,72.2,-0.2001,-0.0055,0.1946,0.114415,30.88,-450.165571,-450.157036,-450.156092,-450.199143,9
130158,C(=O)Nc1[nH]nc(n1)N,2.9785,67.47,-0.2099,-0.0217,0.1882,0.10413,28.593,-466.245221,-466.237507,-466.236563,-466.27756,9
130159,C#Cc1c(n[nH]c1O)N,1.6839,73.58,-0.2052,0.0205,0.2258,0.101299,32.229,-432.859407,-432.850876,-432.849932,-432.892139,9
130160,C(c1c(n[nH]c1O)N)O,2.3833,67.47,-0.1991,0.0443,0.2434,0.126217,32.27,-471.217492,-471.208892,-471.207948,-471.250524,9
130161,NC1=NNC(O)=CC1=N,3.5796,75.71,-0.1907,-0.0102,0.1805,0.114445,31.558,-450.142746,-450.134624,-450.133679,-450.174917,9
130162,c1c(=O)c(n[nH]c1O)N,5.1072,69.75,-0.2065,-0.0189,0.1876,0.101908,30.79,-470.04176,-470.033555,-470.032611,-470.074311,9
130163,NC1=NNC(O)=NC1=N,2.0604,69.86,-0.2077,-0.0168,0.1909,0.103822,29.719,-466.220886,-466.213216,-466.212272,-466.252802,9
130164,NC1=NNC(OC=N)=C1,1.9295,72.13,-0.2087,-0.0009,0.2077,0.114032,30.478,-450.13415,-450.125763,-450.124819,-450.167704,9
130165,NC1=NNC(OC=N)=N1,1.6686,67.76,-0.2162,-0.0049,0.2112,0.102953,29.141,-466.20813,-466.200014,-466.199069,-466.241437,9
130166,c1c(n[nH]c1OC=O)N,2.2131,66.85,-0.216,-0.019,0.1969,0.101692,29.503,-470.035768,-470.027562,-470.026617,-470.06914,9
130167,C(=O)Oc1[nH]nc(n1)N,2.3303,62.83,-0.2239,-0.0259,0.198,0.090478,28.252,-486.108137,-486.100151,-486.099206,-486.141489,9
130168,C1C=Cc2c1[nH]nc2N,1.9043,78.28,-0.1896,0.0028,0.1925,0.128055,28.825,-396.952259,-396.945026,-396.944082,-396.983537,9
130169,c1c[nH]c2c1c(n[nH]2)N,3.118,73.73,-0.1827,0.0375,0.2202,0.116803,28.895,-413.011174,-413.003887,-413.002942,-413.042392,9
130170,c1coc2c1c(n[nH]2)N,1.4518,69.25,-0.1966,0.0206,0.2171,0.104177,27.471,-432.879831,-432.872649,-432.871704,-432.911351,9
130171,c1c2c(n[nH]c2[nH]n1)N,2.0086,69.3,-0.2004,0.0149,0.2153,0.105489,27.562,-429.05022,-429.043103,-429.042159,-429.081396,9
130172,c1c2c(n[nH]c2on1)N,2.4731,65.68,-0.2184,-0.0102,0.2083,0.092467,26.318,-448.904052,-448.897216,-448.896272,-448.93509,9
130173,C1C=Cc2c1c(n[nH]2)N,1.9375,78.82,-0.1954,-0.0116,0.1838,0.128082,28.761,-396.953951,-396.946732,-396.945787,-396.98521,9
130174,C1Cc2c([nH]nc2N)C1,2.1127,78.87,-0.1953,0.039,0.2344,0.152137,30.252,-398.159674,-398.15193,-398.150986,-398.191661,9
130175,C1CNc2c1c(n[nH]2)N,2.3357,75.45,-0.1829,0.0558,0.2386,0.140605,29.957,-414.196943,-414.189177,-414.188232,-414.228952,9
130176,C1COc2c1c(n[nH]2)N,2.3287,71.03,-0.1938,0.0566,0.2505,0.127905,29.009,-434.073762,-434.066068,-434.065124,-434.10601,9
130177,C1c2c([nH]nc2N)CO1,1.2374,71.62,-0.2068,0.0295,0.2363,0.127752,28.769,-434.069543,-434.061848,-434.060904,-434.101874,9
130178,c1[nH]c2c(n1)c(n[nH]2)N,3.9693,69.76,-0.1952,0.0223,0.2175,0.105436,27.552,-429.06639,-429.059362,-429.058418,-429.097441,9
130179,c1nc2c(n[nH]c2o1)N,1.6385,65.42,-0.2084,0.0008,0.2092,0.092658,26.334,-448.934783,-448.927804,-448.926859,-448.966134,9
130180,c12c(n[nH]c1[nH]nn2)N,3.6384,66.15,-0.212,-0.0113,0.2007,0.092941,26.882,-445.082371,-445.075345,-445.074401,-445.113525,9
130181,NC1=NNC2=C1N=NO2,3.7009,70.53,-0.2128,-0.0834,0.1295,0.078388,28.298,-464.985937,-464.978035,-464.977091,-465.018602,9
130182,c1c[nH]c2c1[nH]nc2N,2.2248,74.36,-0.185,0.0207,0.2056,0.116778,28.91,-413.013465,-413.005933,-413.004989,-413.045142,9
130183,c1[nH]c2c(n[nH]c2n1)N,3.1226,69.86,-0.1997,0.0066,0.2063,0.10572,27.287,-429.071511,-429.064426,-429.063482,-429.102707,9
130184,C1CNc2c1[nH]nc2N,2.2144,75.48,-0.1842,0.0362,0.2204,0.140717,29.742,-414.192509,-414.184853,-414.183909,-414.224392,9
130185,c1c2c(c(n[nH]2)N)[nH]n1,1.3123,69.98,-0.1991,-0.004,0.1951,0.105385,27.548,-429.049172,-429.04184,-429.040895,-429.08085,9
130186,c1coc2c1[nH]nc2N,1.9123,70.22,-0.1982,0.0018,0.2,0.104543,27.241,-432.879425,-432.87236,-432.871415,-432.910694,9
130187,c1nc2c(o1)c(n[nH]2)N,1.3202,65.86,-0.2113,-0.0155,0.1957,0.093247,25.861,-448.936999,-448.930233,-448.929289,-448.968004,9
130188,C1COc2c1[nH]nc2N,2.6739,71.87,-0.1865,0.0313,0.2177,0.12771,29.145,-434.066351,-434.058643,-434.057699,-434.098439,9
130189,C1Oc2c(n[nH]c2O1)N,1.3867,64.12,-0.1923,0.0396,0.2319,0.103482,27.849,-469.975792,-469.968362,-469.967418,-470.007532,9
130190,c1c2c(c(n[nH]2)N)on1,2.6715,66.55,-0.2138,-0.0303,0.1836,0.092379,26.331,-448.89842,-448.891427,-448.890483,-448.92977,9
130191,c12c(n[nH]c1nno2)N,3.0534,63.56,-0.226,-0.06,0.166,0.079604,26.037,-464.937695,-464.930728,-464.929784,-464.968956,9
130192,c1cn2c(n[nH]c2n1)N,3.3149,69.18,-0.1976,0.0164,0.214,0.104945,27.038,-429.073346,-429.0663,-429.065356,-429.104604,9
130193,c1nc2[nH]nc(n2n1)N,2.5325,64.8,-0.2189,0.0054,0.2242,0.093569,25.777,-445.119113,-445.112201,-445.111257,-445.150421,9
130194,c1nnc2n1c(n[nH]2)N,5.3948,64.97,-0.2164,-0.006,0.2105,0.092926,26.012,-445.102308,-445.095481,-445.094537,-445.133363,9
130195,c1(n[nH]c2n1nnn2)N,5.2135,61.35,-0.2357,-0.0267,0.209,0.080523,25.295,-461.127811,-461.120965,-461.120021,-461.159053,9
130196,NC1=NNC=C(O)C1=N,4.3362,76.38,-0.1755,-0.0127,0.1628,0.114749,31.56,-450.137448,-450.129328,-450.128384,-450.169571,9
130197,c1c(c(=O)c(n[nH]1)N)O,5.1639,71.18,-0.1918,-0.0271,0.1647,0.102588,30.371,-470.032142,-470.024293,-470.023349,-470.064062,9
130198,c1c(c(n[nH]1)N)C2CC2,1.7851,78.29,-0.1962,0.0365,0.2326,0.150312,31.777,-398.136525,-398.128213,-398.127268,-398.169775,9
130199,NC1=NNC=C1C1CN1,1.8032,74.59,-0.204,0.0265,0.2305,0.139131,30.776,-414.175478,-414.167273,-414.166329,-414.20905,9
130200,NC1=NNC=C1C1CO1,0.2134,71.85,-0.2052,0.0251,0.2303,0.126257,29.973,-434.058051,-434.04998,-434.049036,-434.091207,9
130201,C#CCc1c[nH]nc1N,1.7984,76.35,-0.2001,0.0296,0.2297,0.12537,32.239,-396.915868,-396.907317,-396.906373,-396.949146,9
130202,c1c(c(n[nH]1)N)CC#N,4.0158,71.38,-0.2139,0.0141,0.2281,0.11511,30.082,-413.024409,-413.016222,-413.015278,-413.057663,9
130203,c1c(c(n[nH]1)N)CC=O,3.5514,72.52,-0.2007,-0.0248,0.176,0.125048,31.414,-434.094795,-434.086113,-434.085169,-434.129028,9
130204,c1c(c(n[nH]1)N)CCO,2.1798,74.73,-0.1844,0.0411,0.2256,0.149646,33.42,-435.281658,-435.272731,-435.271787,-435.315739,9
130205,c1c(c(n[nH]1)N)N2CC2,1.7786,75.63,-0.1865,0.0374,0.2239,0.138365,31.029,-414.16841,-414.160191,-414.159247,-414.201443,9
130206,c1c(c(n[nH]1)N)NC=N,1.4696,75.58,-0.1909,0.0245,0.2154,0.127552,31.232,-430.265002,-430.256598,-430.255654,-430.298152,9
130207,c1c(c(n[nH]1)N)NC=O,2.1855,70.76,-0.2079,0.0092,0.2171,0.115271,29.977,-450.167352,-450.159163,-450.158219,-450.200439,9
130208,NC1=NNC=C1OC=N,2.5465,70.05,-0.2132,0.0123,0.2255,0.114156,30.344,-450.130145,-450.121735,-450.120791,-450.164178,9
130209,c1c(c(n[nH]1)N)OC=O,3.4972,65.35,-0.2188,-0.0027,0.2161,0.101852,29.381,-470.03325,-470.025018,-470.024073,-470.067145,9
130210,NC1=NNN=C(N)C1=N,1.4444,77.53,-0.1827,-0.0313,0.1515,0.115998,31.056,-446.300727,-446.292836,-446.291891,-446.332632,9
130211,c1(=O)c(n[nH]nc1N)N,2.4451,72.54,-0.1921,-0.0442,0.1479,0.10374,30.227,-466.202156,-466.194419,-466.193475,-466.2339,9
130212,C1CC1c2c(n[nH]n2)N,1.3801,75.44,-0.2087,0.008,0.2167,0.138719,30.601,-414.181118,-414.172907,-414.171963,-414.214809,9
130213,NC1=NNN=C1C1CN1,2.4918,71.92,-0.2143,-0.0027,0.2116,0.127749,29.507,-430.221281,-430.213298,-430.212354,-430.254382,9
130214,NC1=NNN=C1C1CO1,1.8175,67.79,-0.209,0.0003,0.2092,0.114867,28.843,-450.102714,-450.09498,-450.094036,-450.135388,9
130215,C#CCc1c(n[nH]n1)N,0.9763,72.35,-0.2143,0.0041,0.2184,0.113822,31.038,-412.959879,-412.951532,-412.950588,-412.992999,9
130216,C(C#N)c1c(n[nH]n1)N,2.4241,67.42,-0.2278,-0.0112,0.2166,0.10353,28.904,-429.067488,-429.059514,-429.05857,-429.100506,9
130217,C(C=O)c1c(n[nH]n1)N,1.1868,68.81,-0.2141,-0.042,0.1721,0.114135,29.661,-450.140798,-450.132584,-450.13164,-450.174004,9
130218,C(CO)c1c(n[nH]n1)N,1.9648,70.83,-0.1988,0.0153,0.2141,0.138205,32.141,-451.327292,-451.318612,-451.317668,-451.361185,9
130219,C1CN1c2c(n[nH]n2)N,0.7079,72.2,-0.2001,0.0116,0.2117,0.126955,29.786,-430.215632,-430.207598,-430.206653,-430.248573,9
130220,C(=N)Nc1c(n[nH]n1)N,2.3524,71.84,-0.1937,-0.0007,0.1929,0.11634,29.735,-446.313484,-446.305578,-446.304634,-446.345941,9
130221,C(=O)Nc1c(n[nH]n1)N,2.2592,67.16,-0.2063,-0.0127,0.1937,0.10408,28.584,-466.215015,-466.207312,-466.206368,-466.247401,9
130222,NC1=NNN=C1OC=N,1.8394,67.84,-0.2156,-0.0089,0.2067,0.102408,29.525,-466.176523,-466.168136,-466.167192,-466.210284,9
130223,C(=O)Oc1c(n[nH]n1)N,3.2101,62.49,-0.2273,-0.0167,0.2106,0.090214,28.406,-486.078034,-486.069946,-486.069002,-486.11138,9
130224,c1c(onc1N)C2CC2,3.0111,77.89,-0.2221,0.0079,0.23,0.137445,30.502,-417.996354,-417.988368,-417.987424,-418.029255,9
130225,NC1=NOC(=C1)C1CN1,2.6753,74.36,-0.2278,-0.0055,0.2223,0.126372,29.462,-434.035133,-434.027327,-434.026382,-434.067831,9
130226,NC1=NOC(=C1)C1CO1,3.2406,70.33,-0.2333,-0.0137,0.2196,0.113317,28.76,-453.912377,-453.904622,-453.903677,-453.945223,9
130227,c1c(noc1N2CC2)N,3.1074,74.35,-0.2128,0.0188,0.2316,0.125595,29.613,-434.030065,-434.02219,-434.021245,-434.062987,9
130228,NC1=NOC(=N)C(=N)N1,3.7477,70.21,-0.2346,-0.043,0.1915,0.102796,29.391,-466.172617,-466.164848,-466.163903,-466.205119,9
130229,NC1=NOC(=N)C(=N)O1,4.7334,66.38,-0.2433,-0.0557,0.1876,0.089198,28.612,-486.033837,-486.026058,-486.025114,-486.066979,9
130230,NC1=NOC(=N)C(=O)N1,5.3349,65.87,-0.2421,-0.0558,0.1863,0.090089,28.588,-486.06375,-486.056067,-486.055123,-486.096343,9
130231,NC1=NOC(=N)C(=O)O1,4.2504,61.65,-0.2506,-0.0736,0.177,0.07696,27.785,-505.93341,-505.925753,-505.924809,-505.966377,9
130232,NC1=CC(N)=NOC1=N,4.0596,76.31,-0.2053,-0.0368,0.1685,0.113936,31.433,-450.123867,-450.115767,-450.114823,-450.156156,9
130233,NC1=NOC(=N)C(N)=N1,3.0109,71.08,-0.2154,-0.0493,0.1661,0.102532,30.303,-466.189026,-466.18112,-466.180176,-466.221258,9
130234,NC1=NOC(=N)C(O)=C1,2.5385,71.26,-0.2224,-0.0508,0.1716,0.102133,29.209,-470.002859,-469.995352,-469.994408,-470.034672,9
130235,NC1=NOC(=N)C(O)=N1,3.618,66.94,-0.226,-0.066,0.1601,0.090233,28.577,-486.055256,-486.047716,-486.046772,-486.08744,9
130236,NC1=NOC(=N)C=C1O,4.8011,71.18,-0.2132,-0.0506,0.1626,0.101383,30.181,-469.991518,-469.983713,-469.982769,-470.023662,9
130237,NC1=NOC(=N)N1C=O,4.7952,63.75,-0.2404,-0.0427,0.1978,0.089532,28.33,-486.065315,-486.057561,-486.056616,-486.097788,9
130238,NC1=NOC(=N)N=C1N,6.2283,71.44,-0.2264,-0.0622,0.1642,0.102596,29.773,-466.174587,-466.166867,-466.165923,-466.206805,9
130239,NC1=NOC(=N)N=C1O,4.9209,66.83,-0.2291,-0.0693,0.1598,0.089895,28.815,-486.053908,-486.046312,-486.045368,-486.086269,9
130240,NC1=NOC(=N)NC1=N,2.5041,70.93,-0.2291,-0.0469,0.1822,0.102472,29.833,-466.178933,-466.171114,-466.17017,-466.211365,9
130241,NC1=NOC(=N)NC1=O,2.1096,65.67,-0.2383,-0.0609,0.1773,0.090253,28.864,-486.079788,-486.072106,-486.071162,-486.112098,9
130242,NC1=NOC(=N)OC1=O,3.7091,61.89,-0.2527,-0.0802,0.1725,0.076928,27.968,-505.940767,-505.933112,-505.932168,-505.973628,9
130243,C1CC1c2nc(no2)N,1.8618,72.97,-0.2312,-0.0047,0.2265,0.126106,29.358,-434.067392,-434.059612,-434.058668,-434.100099,9
130244,NC1=NOC(=N1)C1CN1,1.27,69.56,-0.2376,-0.0185,0.2191,0.114916,28.364,-450.104818,-450.097201,-450.096257,-450.137368,9
130245,NC1=NOC(=N1)C1CO1,2.0435,65.51,-0.2421,-0.0266,0.2154,0.101866,27.663,-469.981486,-469.97392,-469.972975,-470.01417,9
130246,C1CN1c2nc(no2)N,2.2258,69.51,-0.225,0.0078,0.2328,0.114422,28.364,-450.10257,-450.094914,-450.09397,-450.135262,9
130247,NC1=NOC(=O)C(=N)N1,5.3631,65.12,-0.2481,-0.0579,0.1902,0.090618,28.427,-486.071311,-486.063728,-486.062784,-486.103533,9
130248,NC1=NOC(=O)C(=N)O1,6.3782,61.09,-0.2582,-0.0706,0.1876,0.077113,27.698,-505.932637,-505.925046,-505.924101,-505.965325,9
130249,c1(=O)c(=O)onc([nH]1)N,6.8389,60.57,-0.2591,-0.0705,0.1885,0.077947,27.669,-505.9619,-505.954401,-505.953457,-505.994164,9
130250,c1(=O)c(=O)onc(o1)N,5.555,56.37,-0.2669,-0.0892,0.1777,0.064803,26.935,-525.830197,-525.822714,-525.821769,-525.862727,9
130251,c1c(c(=O)onc1N)N,5.9129,70.68,-0.2215,-0.0491,0.1724,0.101753,30.453,-470.024034,-470.016095,-470.015151,-470.056172,9
130252,c1(c(=O)onc(n1)N)N,4.7246,65.64,-0.2302,-0.0629,0.1674,0.09035,29.356,-486.087227,-486.07949,-486.078546,-486.119272,9
130253,c1c(c(=O)onc1N)O,4.5154,65.6,-0.2402,-0.0652,0.175,0.090026,28.213,-489.901101,-489.893754,-489.89281,-489.932794,9
130254,c1(c(=O)onc(n1)N)O,5.5366,61.31,-0.2427,-0.08,0.1628,0.078066,27.652,-505.953724,-505.946361,-505.945417,-505.985651,9
130255,C(=O)n1c(noc1=O)N,6.3542,58.35,-0.2636,-0.0556,0.208,0.077524,27.229,-505.970881,-505.963276,-505.962332,-506.003275,9
130256,c1(c(noc(=O)n1)N)N,7.8876,65.34,-0.254,-0.0719,0.1821,0.090507,28.735,-486.079587,-486.072039,-486.071095,-486.111633,9
130257,c1(c(nc(=O)on1)O)N,6.5678,60.93,-0.2508,-0.0807,0.1701,0.077867,27.705,-505.95775,-505.950373,-505.949429,-505.989772,9
130258,NC1=NOC(=O)NC1=N,4.3988,65.16,-0.2448,-0.0554,0.1894,0.090524,28.619,-486.083713,-486.076144,-486.0752,-486.115823,9
130259,NC1=NOC(=O)OC1=N,4.5231,61.4,-0.2576,-0.0708,0.1868,0.077275,27.766,-505.951284,-505.943726,-505.942782,-505.983682,9
130260,C#Cc1c(c(no1)N)N,3.8023,77.31,-0.2124,-0.0275,0.1848,0.101024,31.609,-432.825223,-432.816809,-432.815865,-432.857949,9
130261,C(#N)c1c(c(no1)N)N,5.7554,70.73,-0.237,-0.0502,0.1869,0.09076,29.484,-448.92725,-448.919253,-448.918308,-448.959735,9
130262,C(=O)c1c(c(no1)N)N,6.4137,71.31,-0.2327,-0.0644,0.1683,0.101327,30.234,-470.000745,-469.99251,-469.991566,-470.033501,9
130263,C#CCc1cc(no1)N,2.8472,73.31,-0.2298,0.0026,0.2324,0.112048,31.189,-416.770889,-416.762467,-416.761523,-416.804617,9
130264,C#CCc1nc(no1)N,1.7914,69.34,-0.2409,-0.0139,0.227,0.100717,30.025,-432.838914,-432.830665,-432.82972,-432.872905,9
130265,c1c(onc1N)CC#N,1.7488,68.58,-0.2413,-0.0134,0.2279,0.101702,29.157,-432.877093,-432.869031,-432.868087,-432.910677,9
130266,C(C#N)c1nc(no1)N,3.9554,64.62,-0.2536,-0.0327,0.2209,0.090362,28.003,-448.943905,-448.936024,-448.93508,-448.977697,9
130267,c1c(onc1N)CC=O,3.4009,70.27,-0.2365,-0.0368,0.1997,0.111986,30.061,-453.949928,-453.941488,-453.940544,-453.984438,9
130268,C(C=O)c1nc(no1)N,3.3744,65.37,-0.2455,-0.0423,0.2032,0.100477,28.991,-470.019299,-470.011022,-470.010078,-470.053789,9
130269,c1c(onc1N)CCO,2.2362,72.42,-0.2279,0.0059,0.2338,0.136235,32.459,-455.138008,-455.129012,-455.128067,-455.172578,9
130270,C(CO)c1nc(no1)N,2.8268,67.47,-0.2375,-0.0057,0.2317,0.124642,31.396,-471.208501,-471.199612,-471.198668,-471.243981,9
130271,C(c1c(c(no1)N)N)O,2.5299,68.86,-0.2081,0.0053,0.2134,0.125513,32.528,-471.186868,-471.178117,-471.177172,-471.220249,9
130272,C#Cc1c(noc1N)N,2.6526,74.37,-0.2072,0.0089,0.216,0.100727,32.383,-432.839973,-432.831474,-432.83053,-432.872637,9
130273,C(#N)c1c(noc1N)N,1.9465,68.41,-0.2321,-0.0099,0.2222,0.090534,30.211,-448.946642,-448.938528,-448.937583,-448.979137,9
130274,C(c1c(noc1N)N)O,3.2333,68.63,-0.2066,0.0244,0.231,0.125368,32.809,-471.196107,-471.187396,-471.186451,-471.229263,9
130275,c1c(noc1NC=N)N,5.2939,75.01,-0.2116,-0.0041,0.2075,0.11398,30.459,-450.115653,-450.107344,-450.1064,-450.149415,9
130276,C(=N)Nc1nc(no1)N,4.0675,69.46,-0.2257,-0.0155,0.2101,0.102978,29.005,-466.191251,-466.183276,-466.182332,-466.224281,9
130277,c1c(noc1NC=O)N,6.1181,69.95,-0.2268,-0.0202,0.2066,0.10169,29.254,-470.016906,-470.008838,-470.007894,-470.050454,9
130278,C(=O)Nc1nc(no1)N,4.6574,64.53,-0.2381,-0.0327,0.2055,0.090585,27.895,-486.091086,-486.08332,-486.082376,-486.123949,9
130279,NC1=NOC(O)=NC1=N,1.6126,65.58,-0.2405,-0.0395,0.2011,0.090258,28.801,-486.066531,-486.0589,-486.057956,-486.098652,9
130280,c1(c(=O)nc(on1)O)N,3.4536,60.3,-0.2545,-0.0546,0.2,0.077675,27.981,-505.960399,-505.9528,-505.951855,-505.992696,9
130281,NC1=NOC(OC=N)=C1,1.7695,70.1,-0.2343,-0.0137,0.2206,0.101138,29.235,-469.990088,-469.98195,-469.981006,-470.023726,9
130282,NC1=NOC(OC=N)=N1,1.761,64.99,-0.2446,-0.0258,0.2188,0.089723,28.059,-486.059766,-486.051794,-486.05085,-486.09356,9
130283,c1c(noc1OC=O)N,3.9013,64.34,-0.2441,-0.0297,0.2143,0.088766,28.285,-489.89023,-489.882299,-489.881355,-489.923445,9
130284,C(=O)Oc1nc(no1)N,3.282,59.67,-0.253,-0.0447,0.2083,0.077277,27.195,-505.95883,-505.951047,-505.950103,-505.992043,9
130285,C1C=Cc2c1onc2N,3.1325,73.71,-0.2136,-0.0151,0.1985,0.115008,27.664,-416.803966,-416.797014,-416.79607,-416.835072,9
130286,c1c[nH]c2c1c(no2)N,3.1646,69.5,-0.2071,0.0207,0.2278,0.104212,27.416,-432.868637,-432.861754,-432.86081,-432.899587,9
130287,c1coc2c1c(no2)N,3.9314,65.2,-0.2259,0.0052,0.2311,0.091781,25.833,-452.733622,-452.727078,-452.726134,-452.764388,9
130288,c1c2c(noc2on1)N,4.5626,61.74,-0.252,-0.0255,0.2265,0.079729,24.888,-468.755682,-468.74927,-468.748326,-468.78639,9
130289,C1C=Cc2c1c(no2)N,3.8442,74.62,-0.2171,-0.0301,0.187,0.115177,27.478,-416.806556,-416.799654,-416.79871,-416.837621,9
130290,C1Cc2c(onc2N)C1,3.5507,75.0,-0.2258,0.0121,0.2378,0.139247,29.014,-418.013215,-418.005754,-418.004809,-418.045095,9
130291,C1CNc2c1c(no2)N,4.1929,72.08,-0.1973,0.0303,0.2276,0.127898,28.599,-434.053836,-434.046503,-434.045559,-434.085463,9
130292,C1COc2c1c(no2)N,4.7108,67.44,-0.2126,0.0273,0.2399,0.115201,27.59,-453.928977,-453.921638,-453.920694,-453.961175,9
130293,C1c2c(onc2N)CN1,3.083,71.45,-0.222,0.0081,0.2301,0.127613,28.518,-434.044729,-434.037276,-434.036332,-434.076662,9
130294,C1c2c(onc2N)CO1,2.5518,67.91,-0.2369,0.0008,0.2377,0.114859,27.527,-453.921002,-453.913657,-453.912712,-453.953001,9
130295,c1nc2c(noc2o1)N,2.3102,61.45,-0.244,-0.0143,0.2297,0.08012,24.802,-468.78663,-468.780239,-468.779295,-468.81731,9
130296,NC1=NOC2=C1N=NO2,5.4788,66.32,-0.2424,-0.1001,0.1423,0.065784,26.843,-484.84275,-484.835303,-484.834359,-484.874944,9
130297,c1c[nH]c2c1onc2N,4.9245,70.65,-0.2123,0.0003,0.2126,0.104412,27.182,-432.86656,-432.859677,-432.858733,-432.897555,9
130298,C1CNc2c1onc2N,3.2835,71.7,-0.2042,0.0097,0.2139,0.127828,28.462,-434.044804,-434.037463,-434.036519,-434.076545,9
130299,c1coc2c1onc2N,3.0547,66.6,-0.2266,-0.0188,0.2078,0.091939,25.671,-452.730621,-452.724097,-452.723153,-452.761399,9
130300,c1nc2c(o1)c(no2)N,4.1645,62.23,-0.2425,-0.0362,0.2063,0.080458,24.428,-468.786483,-468.780148,-468.779204,-468.817164,9
130301,C1COc2c1onc2N,3.0844,68.21,-0.2091,0.0053,0.2144,0.11487,27.805,-453.917802,-453.910463,-453.909519,-453.949755,9
130302,C1Oc2c(noc2O1)N,3.3094,60.7,-0.2067,0.0118,0.2185,0.090626,26.543,-489.827488,-489.820416,-489.819472,-489.85901,9
130303,c1c2c(c(no2)N)on1,1.7778,62.82,-0.249,-0.0506,0.1983,0.079772,24.786,-468.747542,-468.741145,-468.740201,-468.778259,9
130304,c12c(noc1nno2)N,3.8706,59.97,-0.2615,-0.0802,0.1813,0.066765,24.738,-484.785633,-484.779147,-484.778203,-484.816386,9
130305,c1cn2c(noc2n1)N,5.6111,65.03,-0.2274,-0.0069,0.2205,0.092394,25.456,-448.925092,-448.918571,-448.917627,-448.955852,9
130306,c1nc2n(n1)c(no2)N,4.0383,60.95,-0.2551,-0.0206,0.2345,0.080929,24.274,-464.968515,-464.962157,-464.961213,-464.999198,9
130307,c1nnc2n1c(no2)N,6.8891,60.92,-0.2498,-0.0282,0.2216,0.080222,24.532,-464.952205,-464.945815,-464.944871,-464.982918,9
130308,c1(noc2n1nnn2)N,5.6933,57.57,-0.2726,-0.0515,0.2211,0.067783,23.845,-480.974518,-480.968191,-480.967246,-481.0052,9
130309,c1c(c(no1)N)C2CC2,3.6047,74.21,-0.2285,0.0076,0.2361,0.137508,30.419,-417.989403,-417.981409,-417.980465,-418.022471,9
130310,NC1=NOC=C1C1CN1,2.6996,70.67,-0.2357,-0.0019,0.2339,0.126319,29.441,-434.027241,-434.01938,-434.018436,-434.060306,9
130311,NC1=NOC=C1C1CO1,3.1383,67.64,-0.2373,-0.0029,0.2344,0.113356,28.692,-453.909004,-453.901218,-453.900274,-453.942028,9
130312,C#CCc1conc1N,3.1594,72.27,-0.2313,0.0013,0.2326,0.112581,30.83,-416.76809,-416.759876,-416.758932,-416.801127,9
130313,c1c(c(no1)N)CC#N,2.6818,67.35,-0.2442,-0.0144,0.2299,0.102203,28.793,-432.874874,-432.866988,-432.866044,-432.907863,9
130314,c1c(c(no1)N)CC=O,3.4638,68.36,-0.2303,-0.0486,0.1817,0.11284,29.49,-453.948942,-453.940848,-453.939904,-453.982088,9
130315,c1c(c(no1)N)CCO,4.5558,70.7,-0.2132,0.0137,0.2268,0.136789,32.14,-455.135694,-455.127083,-455.126139,-455.16945,9
130316,c1c(c(no1)N)N2CC2,3.5318,71.66,-0.2165,0.0092,0.2257,0.125717,29.512,-434.021192,-434.013397,-434.012452,-434.053877,9
130317,c1c(c(no1)N)NC=N,4.7911,71.13,-0.2138,0.001,0.2148,0.114657,29.936,-450.115915,-450.107866,-450.106921,-450.148756,9
130318,c1c(c(no1)N)NC=O,4.6011,66.47,-0.2324,-0.0138,0.2186,0.102271,28.775,-470.016929,-470.009052,-470.008108,-470.049772,9
130319,NC1=NOC=C1OC=N,4.2735,65.99,-0.2299,-0.0126,0.2172,0.102217,28.274,-469.985757,-469.978208,-469.977264,-470.018036,9
130320,c1c(c(no1)N)OC=O,0.6824,61.99,-0.2484,-0.0187,0.2297,0.088793,28.216,-489.882563,-489.874619,-489.873675,-489.916121,9
130321,NC1=NON=C(N)C1=N,2.9693,71.81,-0.2207,-0.0652,0.1555,0.102138,30.191,-466.125791,-466.118059,-466.117115,-466.157704,9
130322,c1(=O)c(nonc1N)N,2.3381,67.33,-0.2271,-0.0812,0.1459,0.089334,29.892,-486.022228,-486.014447,-486.013503,-486.054152,9
130323,C1CC1c2c(non2)N,4.6395,71.53,-0.2428,-0.026,0.2168,0.125394,29.551,-434.016982,-434.009106,-434.008162,-434.050089,9
130324,NC1=NON=C1C1CN1,4.1417,68.19,-0.2466,-0.0368,0.2099,0.114259,28.525,-450.055724,-450.048008,-450.047063,-450.088654,9
130325,NC1=NON=C1C1CO1,4.1506,63.93,-0.2386,-0.035,0.2036,0.101171,28.139,-469.937226,-469.929633,-469.928689,-469.969832,9
130326,C#CCc1c(non1)N,4.3464,68.65,-0.2466,-0.0319,0.2147,0.100388,30.005,-432.794823,-432.786747,-432.785803,-432.827739,9
130327,C(C#N)c1c(non1)N,2.1091,63.76,-0.2596,-0.0483,0.2112,0.089964,27.994,-448.900122,-448.892377,-448.891433,-448.932945,9
130328,C(C=O)c1c(non1)N,4.0409,64.17,-0.2444,-0.0537,0.1907,0.100551,28.518,-469.976815,-469.968938,-469.967994,-470.009703,9
130329,C(CO)c1c(non1)N,5.2259,67.09,-0.2352,-0.023,0.2122,0.125279,30.672,-471.165762,-471.157562,-471.156618,-471.198786,9
130330,C1CN1c2c(non2)N,4.424,68.49,-0.235,-0.0213,0.2137,0.113733,28.612,-450.052272,-450.044606,-450.043662,-450.084925,9
130331,C(=N)Nc1c(non1)N,5.2544,67.86,-0.2253,-0.0319,0.1934,0.103048,28.492,-466.148941,-466.141381,-466.140437,-466.181216,9
130332,C(=O)Nc1c(non1)N,3.3942,63.22,-0.2384,-0.0445,0.1938,0.090657,27.479,-486.048887,-486.041473,-486.040529,-486.081141,9
130333,NC1=NON=C1OC=N,1.9817,64.21,-0.2483,-0.0413,0.207,0.089034,28.439,-486.010977,-486.002945,-486.002001,-486.044563,9
130334,C(=O)Oc1c(non1)N,2.819,59.16,-0.2592,-0.0513,0.2079,0.07667,27.468,-505.910683,-505.902879,-505.901935,-505.943794,9
130335,[NH3+][C-]1C=CC2=C1N=NO2,10.7867,74.48,-0.1734,-0.0194,0.154,0.10295,27.194,-432.779522,-432.772089,-432.771144,-432.812288,9
130336,[NH3+][C-]1C=CC2=C1NN=N2,12.1977,78.76,-0.1586,-0.0192,0.1394,0.115566,28.352,-412.908261,-412.900643,-412.899699,-412.940472,9
130337,[NH3+][C-]1C=CC2=C1ON=N2,6.6187,83.46,-0.1515,-0.0403,0.1112,0.101004,28.951,-432.819105,-432.811101,-432.810157,-432.852141,9
130338,[NH3+][C-]1C=CC2=NON=C12,10.68,75.34,-0.1651,-0.0189,0.1463,0.103291,26.682,-432.757427,-432.750275,-432.749331,-432.789368,9
130339,NC1CN2C1=NNC2=O,3.4985,67.68,-0.2203,0.0121,0.2323,0.115371,28.449,-450.118636,-450.110876,-450.109932,-450.151385,9
130340,NC1CN2C1=NOC2=O,5.6132,64.1,-0.2538,-0.0108,0.243,0.102519,27.225,-469.974307,-469.966898,-469.965954,-470.006667,9
130341,NC1CN2N=C(O)N=C12,3.2612,68.09,-0.2283,0.0111,0.2394,0.115503,28.198,-450.103437,-450.095878,-450.094933,-450.135761,9
130342,[NH3+]C1CN2N=CC([O-])=C12,4.1324,73.0,-0.2072,0.0239,0.231,0.12655,29.721,-434.029095,-434.021178,-434.020233,-434.061765,9
130343,NC1CNC2=C1ON=N2,3.7116,68.16,-0.2163,-0.0407,0.1756,0.115151,27.781,-450.074404,-450.067097,-450.066153,-450.106336,9
130344,[NH3+]C1COC2=C1N=N[N-]2,7.3722,71.22,-0.2601,-0.0988,0.1613,0.110218,31.772,-450.070438,-450.06089,-450.059946,-450.107492,9
130345,NC1COC2=C1N=NO2,4.1235,70.38,-0.2418,-0.0733,0.1684,0.101785,28.707,-470.009313,-470.001218,-470.000274,-470.042792,9
130346,NC1COC2=C1ON=C2,2.0963,67.3,-0.2228,-0.0191,0.2038,0.11513,27.096,-453.905942,-453.898759,-453.897814,-453.937965,9
130347,NC1COC2=C1ON=N2,3.8881,64.3,-0.2339,-0.0496,0.1843,0.102323,26.905,-469.947482,-469.940252,-469.939308,-469.979571,9
130348,NC1COC2=CON=C12,1.7909,66.85,-0.2315,-0.0175,0.214,0.115173,27.121,-453.910813,-453.903683,-453.902739,-453.942751,9
130349,NC1COC2=NNN=C12,1.5808,66.43,-0.2298,-0.0108,0.219,0.116589,27.174,-450.10499,-450.097704,-450.09676,-450.137252,9
130350,NC1COC2=NON=C12,4.061,63.05,-0.2664,-0.0474,0.219,0.102984,26.306,-469.939479,-469.932386,-469.931441,-469.972057,9
130351,c1c(c(on1)N=CN)N,4.5786,81.48,-0.1841,-0.0211,0.163,0.113705,31.152,-450.124009,-450.115475,-450.114531,-450.157312,9
130352,C(=Nc1c(nno1)N)N,6.1733,78.3,-0.1916,-0.0379,0.1537,0.101136,30.679,-466.170053,-466.161524,-466.16058,-466.203411,9
130353,C(=Nc1c([nH]nn1)N)N,3.9005,77.78,-0.1858,0.0064,0.1922,0.114826,31.105,-446.309551,-446.301069,-446.300124,-446.342827,9
130354,NC=[NH+]C1=C([O-])C=NN1,8.1905,92.77,-0.1571,-0.0486,0.1085,0.113725,30.683,-450.095625,-450.08727,-450.086326,-450.128935,9
130355,NC=[NH+]C1=C(O)N=N[N-]1,11.8056,80.59,-0.1832,-0.0547,0.1285,0.101898,30.367,-466.146313,-466.137827,-466.136883,-466.179756,9
130356,NC=[NH+]C1=C([O-])ON=C1,10.9635,83.88,-0.1783,-0.054,0.1242,0.101609,29.395,-469.983461,-469.975401,-469.974457,-470.016451,9
130357,NC=[NH+]C1=C([O-])ON=N1,11.2244,79.53,-0.188,-0.063,0.125,0.089307,28.959,-486.031,-486.022901,-486.021956,-486.064097,9
130358,c1c(noc1N=CN)N,3.3354,80.23,-0.2024,-0.0182,0.1842,0.113544,31.352,-450.133938,-450.125318,-450.124374,-450.167499,9
130359,c1c(noc1N=CN)O,4.1172,75.7,-0.2102,-0.0238,0.1864,0.101068,30.056,-470.013319,-470.00486,-470.003916,-470.047135,9
130360,c1c(nncn1)N=CN,4.8876,79.86,-0.2204,-0.059,0.1614,0.102644,27.916,-429.067814,-429.05989,-429.058946,-429.101043,9
130361,c1c(ncnn1)N=CN,7.1525,80.35,-0.2229,-0.0624,0.1604,0.102976,27.648,-429.071566,-429.063738,-429.062793,-429.105158,9
130362,c1c(nnnn1)N=CN,8.1134,76.24,-0.2367,-0.0754,0.1613,0.089519,27.458,-445.065904,-445.058116,-445.057172,-445.098855,9
130363,c1c(c(n[nH]1)O)N=CN,5.6726,76.65,-0.1915,-0.0038,0.1878,0.114367,30.984,-450.146483,-450.138118,-450.137174,-450.17985,9
130364,C(=Nc1nc(no1)N)N,3.9048,74.06,-0.2143,-0.0302,0.1841,0.102222,30.086,-466.204006,-466.195556,-466.194612,-466.23775,9
130365,NC=[NH+]C1=NC(O)=N[N-]1,12.1964,81.2,-0.1714,-0.0583,0.1131,0.102282,30.123,-466.176292,-466.167702,-466.166758,-466.210226,9
130366,C(=Nc1nc(no1)O)N,5.8402,69.58,-0.2296,-0.0398,0.1897,0.089932,28.599,-486.080232,-486.07208,-486.071136,-486.114492,9
130367,c1cnnc(n1)N=CN,2.7709,80.12,-0.2178,-0.054,0.1638,0.102598,27.857,-429.067516,-429.059698,-429.058754,-429.100356,9
130368,c1nc(nnn1)N=CN,5.7919,75.74,-0.2321,-0.0689,0.1632,0.090459,26.983,-445.096688,-445.088996,-445.088051,-445.129589,9
130369,NC=[NH+]C1=N[N-]C(=N)O1,11.8943,102.94,-0.1549,-0.0728,0.0821,0.101065,30.002,-466.135688,-466.127439,-466.126495,-466.169034,9
130370,C(=Nc1[nH]c(=O)[nH]n1)N,6.4556,71.91,-0.1973,-0.017,0.1802,0.102826,30.045,-466.241127,-466.232714,-466.23177,-466.274501,9
130371,C(=Nc1nc([nH]n1)N)N,2.8978,75.59,-0.1963,0.0081,0.2044,0.115218,31.152,-446.341238,-446.332748,-446.331804,-446.374354,9
130372,c1c(c(n[nH]1)N=CN)N,1.7605,81.0,-0.1759,0.0061,0.182,0.126637,32.457,-430.268096,-430.259293,-430.258349,-430.301817,9
130373,NC=[NH+]C1=NNC=C1[O-],6.8846,92.64,-0.1399,-0.045,0.0949,0.113919,30.683,-450.102532,-450.094264,-450.09332,-450.13557,9
130374,C(=Nc1c(n[nH]n1)N)N,2.8471,76.98,-0.1865,-0.0071,0.1794,0.115102,31.336,-446.317407,-446.308801,-446.307856,-446.350889,9
130375,C(=Nc1c(n[nH]n1)O)N,4.8323,72.59,-0.201,-0.0165,0.1845,0.102827,29.984,-466.194225,-466.185906,-466.184962,-466.227609,9
130376,NC=[NH+]C1=NOC(=N)[N-]1,14.7548,76.64,-0.1517,-0.0825,0.0692,0.102277,29.39,-466.13463,-466.12658,-466.125636,-466.167732,9
130377,NC=NC1=NOC(=N)O1,6.7425,69.28,-0.2274,-0.0366,0.1908,0.089554,28.322,-486.062055,-486.054134,-486.05319,-486.094963,9
130378,C(=Nc1[nH]c(=O)on1)N,8.3597,67.18,-0.2281,-0.0318,0.1963,0.090142,28.63,-486.098629,-486.090577,-486.089633,-486.131692,9
130379,C(=Nc1noc(=O)o1)N,8.1861,63.75,-0.2478,-0.043,0.2048,0.077739,27.059,-505.970009,-505.962331,-505.961387,-506.002743,9
130380,C(=Nc1nc(on1)N)N,1.2909,71.32,-0.2183,-0.0058,0.2125,0.102331,30.105,-466.202754,-466.194502,-466.193558,-466.235673,9
130381,NC=[NH+]C1=NOC([O-])=C1,15.4718,83.74,-0.1574,-0.076,0.0814,0.100759,30.409,-469.969341,-469.961034,-469.96009,-470.002504,9
130382,NC=[NH+]C1=NOC=C1[O-],9.4352,83.93,-0.1562,-0.0661,0.0901,0.100077,29.533,-469.951243,-469.943023,-469.942079,-469.984579,9
130383,C(=Nc1c(non1)N)N,6.3394,71.61,-0.2183,-0.0302,0.188,0.101615,30.468,-466.154882,-466.146444,-466.145499,-466.188261,9
130384,NC=[NH+]CC1=N[N-]N=N1,15.8611,72.82,-0.2162,-0.0684,0.1478,0.113242,28.51,-446.256136,-446.248026,-446.247081,-446.289919,9
130385,[NH3+]CC#CC1=CN=N[N-]1,8.9819,104.04,-0.2541,-0.1269,0.1272,0.106778,35.708,-412.900736,-412.889431,-412.888487,-412.941946,9
130386,[NH3+]CC#CC1=NC=N[N-]1,6.1391,107.61,-0.251,-0.1258,0.1251,0.107489,35.143,-412.919665,-412.90852,-412.907576,-412.960415,9
130387,NC(C[NH3+])C1=N[N-]N=N1,12.4851,70.55,-0.2262,0.0128,0.239,0.139022,29.706,-447.442444,-447.434329,-447.433385,-447.475684,9
130388,[NH3+]CC(O)C1=NC=N[N-]1,5.4194,69.76,-0.2463,0.0191,0.2654,0.138917,30.64,-451.336175,-451.32797,-451.327026,-451.3692,9
130389,[NH3+]CC(O)C1=N[N-]N=N1,6.0239,65.78,-0.2752,-0.01,0.2651,0.126673,29.736,-467.360358,-467.352249,-467.351305,-467.393386,9
130390,c1c(c(on1)CN)C#N,3.5001,70.48,-0.2634,-0.0439,0.2195,0.102156,28.611,-432.867003,-432.85889,-432.857946,-432.90094,9
130391,c1c(c(on1)CN)CO,5.2615,71.86,-0.2496,-0.0096,0.24,0.1362,32.0,-455.118592,-455.109445,-455.108501,-455.154086,9
130392,[NH3+]CC1=C(CO)N=N[N-]1,11.5295,74.55,-0.2022,-0.0032,0.199,0.138655,30.378,-451.266582,-451.258509,-451.257565,-451.299268,9
130393,C(c1c(nno1)CO)N,3.1515,67.49,-0.2565,-0.0397,0.2168,0.124239,31.334,-471.165967,-471.157034,-471.15609,-471.200794,9
130394,C(c1c(onn1)CO)N,3.6061,67.27,-0.243,-0.0422,0.2009,0.124479,31.072,-471.16488,-471.156134,-471.155189,-471.199138,9
130395,C(c1c(c(no1)N)N)N,3.2441,72.81,-0.199,0.0152,0.2142,0.138361,33.186,-451.309518,-451.300689,-451.299745,-451.342825,9
130396,C(c1c(c(no1)O)N)N,3.337,68.7,-0.219,-0.0009,0.2181,0.124747,32.762,-471.18168,-471.172384,-471.17144,-471.217,9
130397,[NH3+]CC1=C(N=N[N-]1)C#N,7.1748,70.48,-0.2687,-0.0292,0.2396,0.103748,28.17,-429.055399,-429.047514,-429.04657,-429.088464,9
130398,C#Cc1c(onn1)CN,4.2873,73.49,-0.25,-0.0464,0.2035,0.099809,30.307,-432.803295,-432.794844,-432.7939,-432.837056,9
130399,C(c1c(nno1)C#N)N,5.4788,67.26,-0.2744,-0.0637,0.2107,0.089174,28.453,-448.905206,-448.897056,-448.896112,-448.938999,9
130400,[NH3+]CC1=C([N-]N=N1)C#C,5.799,76.68,-0.233,-0.0073,0.2257,0.114041,30.323,-412.950864,-412.942611,-412.941666,-412.984081,9
130401,[NH3+]CC1=C([N-]N=N1)C#N,7.1742,70.48,-0.2687,-0.0292,0.2396,0.103748,28.171,-429.055399,-429.047513,-429.046569,-429.088466,9
130402,NC1=NNC(C[NH3+])=C1[O-],4.6147,72.69,-0.1775,0.0333,0.2108,0.138365,33.574,-451.332672,-451.323564,-451.32262,-451.366331,9
130403,NC1=NOC(C[NH3+])=C1[O-],1.5253,74.67,-0.2287,-0.0906,0.1381,0.119722,37.58,-471.178994,-471.167969,-471.167025,-471.216317,9
130404,[NH3+]CC1=C([O-])C(O)=NN1,5.8435,67.96,-0.1925,0.0273,0.2198,0.126044,32.363,-471.209154,-471.200398,-471.199454,-471.242409,9
130405,[NH3+]CC1=C([O-])C(O)=NO1,1.4579,70.19,-0.249,-0.1039,0.1451,0.107635,35.75,-491.051692,-491.041078,-491.040133,-491.088744,9
130406,NC1=NOC([O-])=C1C[NH3+],8.7661,71.88,-0.2232,-0.0751,0.1481,0.120718,36.465,-471.201988,-471.191287,-471.190342,-471.239492,9
130407,[NH3+]CC1=C([O-])ON=C1O,4.9734,63.83,-0.2182,0.0268,0.2451,0.114209,29.729,-491.07904,-491.07116,-491.070216,-491.111475,9
130408,C(c1c(onn1)C#N)N,4.0572,67.87,-0.2686,-0.0845,0.1841,0.089687,27.959,-448.899816,-448.891835,-448.890891,-448.93326,9
130409,[NH3+]CC1=CC(=O)C=N[N-]1,6.7892,76.0,-0.2175,-0.0301,0.1874,0.127443,29.522,-434.090173,-434.082321,-434.081377,-434.122828,9
130410,[NH3+]CC1=CC(=O)N=N[N-]1,8.6806,71.98,-0.2245,-0.0541,0.1704,0.114453,29.067,-450.113753,-450.10584,-450.104896,-450.146754,9
130411,[NH3+]CC1=C[N-]N=CC1=O,6.7384,73.87,-0.2211,-0.0314,0.1897,0.127451,28.531,-434.086631,-434.079207,-434.078263,-434.118567,9
130412,[NH3+]CC1=C[N-]N=NC1=O,8.2984,69.87,-0.2378,-0.055,0.1828,0.114902,27.834,-450.114284,-450.106918,-450.105974,-450.146253,9
130413,NCC1=NC(=N)C=NO1,1.5988,72.55,-0.2569,-0.0686,0.1883,0.113569,29.275,-450.095536,-450.08736,-450.086415,-450.129248,9
130414,[NH3+]CC1=NC(=N)N=N[N-]1,6.0427,72.51,-0.2426,-0.0738,0.1688,0.114519,29.146,-446.275011,-446.267017,-446.266073,-446.308209,9
130415,NCC1=NC(=N)N=NO1,1.6852,66.23,-0.2391,-0.0444,0.1947,0.094935,35.716,-466.239611,-466.227677,-466.226733,-466.282355,9
130416,NCC1=NC(=N)NN=N1,2.6387,72.16,-0.2496,-0.0902,0.1594,0.114242,29.407,-446.271675,-446.263506,-446.262562,-446.305194,9
130417,[NH3+]CC1=NC(=N[N-]1)C#N,7.1967,72.26,-0.2681,-0.0466,0.2215,0.103655,28.296,-429.070439,-429.062543,-429.061599,-429.103434,9
130418,C#Cc1nc(on1)CN,2.3852,72.63,-0.2538,-0.0457,0.2081,0.10075,29.537,-432.823363,-432.815057,-432.814113,-432.857026,9
130419,C(c1nc(no1)C#N)N,5.7528,66.83,-0.274,-0.0718,0.2022,0.090469,27.498,-448.922028,-448.914046,-448.913102,-448.955938,9
130420,[NH3+]CC1=NC(=O)C=N[N-]1,5.1949,70.75,-0.2417,-0.0587,0.183,0.115078,28.634,-450.150285,-450.142544,-450.1416,-450.182911,9
130421,c1c(=O)nc(on1)CN,1.8999,66.55,-0.2603,-0.0809,0.1794,0.101144,28.45,-469.993239,-469.985183,-469.984239,-470.026862,9
130422,[NH3+]CC1=NC(=O)N=N[N-]1,7.858,66.66,-0.2426,-0.0837,0.1589,0.102126,28.173,-466.172877,-466.165042,-466.164098,-466.205953,9
130423,NCC1=NC(=O)N=NO1,1.7415,60.86,-0.2499,-0.0471,0.2028,0.0842,33.545,-486.149975,-486.13836,-486.137416,-486.194872,9
130424,C(c1nc(no1)CO)N,3.0236,66.85,-0.2561,-0.0253,0.2308,0.124861,30.853,-471.192081,-471.183209,-471.182265,-471.226938,9
130425,c1nc(n(n1)C=O)CN,4.7287,69.35,-0.2649,-0.0565,0.2084,0.114815,28.471,-450.154399,-450.146385,-450.145441,-450.18748,9
130426,NCC1=NC=NNC1=N,2.4358,75.91,-0.2288,-0.0667,0.1622,0.126987,30.06,-430.245451,-430.237273,-430.236329,-430.27879,9
130427,c1nc(nn1C=O)CN,3.3317,71.58,-0.2481,-0.0643,0.1838,0.114519,28.575,-450.155107,-450.14699,-450.146046,-450.188789,9
130428,C(c1nnn(n1)C=O)N,4.167,67.61,-0.256,-0.0858,0.1702,0.101527,28.022,-466.168805,-466.160653,-466.159709,-466.20253,9
130429,C(c1nnc(o1)CN)N,1.8089,70.47,-0.2517,-0.0056,0.2461,0.137558,31.816,-451.32811,-451.318947,-451.318003,-451.363234,9
130430,NCC1=NNC(=N)C=N1,0.4967,77.45,-0.2237,-0.0757,0.148,0.127037,30.121,-430.243476,-430.23534,-430.234396,-430.276615,9
130431,[NH3+]CC1=N[N-]C(=N1)C#C,4.1157,77.22,-0.2365,-0.0091,0.2274,0.114495,30.204,-412.976362,-412.968123,-412.967178,-413.009446,9
130432,[NH3+]CC1=N[N-]C(=N1)C#N,8.0687,70.84,-0.272,-0.0341,0.2379,0.104245,28.033,-429.080026,-429.072177,-429.071233,-429.112901,9
130433,[NH3+]CC1=NNC(O)=C1[O-],1.7974,67.94,-0.1859,0.0357,0.2216,0.126292,32.125,-471.209931,-471.201378,-471.200434,-471.242862,9
130434,[NH3+]CC1=N[N-]C=CC1=O,4.2004,77.11,-0.21,-0.0488,0.1612,0.127642,29.048,-434.084643,-434.076843,-434.075899,-434.117302,9
130435,[NH3+]CC1=N[N-]C=NC1=O,4.9232,70.03,-0.231,-0.0515,0.1795,0.115711,27.476,-450.145737,-450.138479,-450.137535,-450.177591,9
130436,C(c1c(n[nH]n1)C#N)N,4.9255,69.85,-0.2542,-0.0429,0.2114,0.103957,28.295,-429.055371,-429.047361,-429.046417,-429.088857,9
130437,[NH3+]CC1=N[N-]N=CC1=N,4.6498,79.87,-0.1997,-0.0536,0.1461,0.126948,29.512,-430.206684,-430.198727,-430.197783,-430.239643,9
130438,[NH3+]CC1=N[N-]N=CC1=O,6.4549,70.23,-0.2427,-0.045,0.1978,0.114674,27.961,-450.112971,-450.105589,-450.104645,-450.144967,9
130439,[NH3+]CC1=N[N-]N=NC1=N,7.0865,75.01,-0.22,-0.0773,0.1427,0.114078,29.01,-446.23218,-446.224109,-446.223165,-446.266023,9
130440,[NH3+]CC1=N[N-]N=NC1=O,8.4708,68.95,-0.2296,-0.0885,0.1412,0.101678,28.086,-466.12678,-466.11888,-466.117935,-466.160152,9
130441,NC1=C([O-])C(C[NH3+])=NO1,2.7049,69.54,-0.1862,0.0124,0.1986,0.125765,32.013,-471.188027,-471.179481,-471.178537,-471.221061,9
130442,[NH3+]CC1=NOC(O)=C1[O-],2.5083,64.94,-0.1991,0.0053,0.2045,0.113223,30.889,-491.062321,-491.054019,-491.053075,-491.095156,9
130443,c1c(c(no1)CN)C#N,2.238,69.78,-0.2592,-0.0452,0.2141,0.102405,28.557,-432.866033,-432.858012,-432.857068,-432.899331,9
130444,C(c1c(non1)C#N)N,4.2722,66.04,-0.2721,-0.0813,0.1908,0.090063,27.742,-448.883333,-448.875436,-448.874491,-448.916539,9
130445,[NH3+]CCC1=C([O-])C=NO1,5.9564,71.49,-0.2058,0.0053,0.211,0.137899,30.208,-455.13624,-455.128248,-455.127304,-455.169266,9
130446,[NH3+]CCC1=C([O-])NN=N1,5.9469,70.9,-0.2065,0.0284,0.2349,0.138913,30.02,-451.329453,-451.321568,-451.320624,-451.362129,9
130447,[NH3+]CCC1=C([O-])ON=C1,7.2391,70.83,-0.2079,0.0237,0.2316,0.138019,29.757,-455.145843,-455.138005,-455.13706,-455.178559,9
130448,[NH3+]CCC1=C([O-])ON=N1,7.4497,67.8,-0.2229,-0.0063,0.2166,0.125362,29.302,-471.191078,-471.183295,-471.18235,-471.223671,9
130449,[NH3+]CCC1=N[N-]C(=N)O1,8.9156,76.44,-0.1704,-0.0111,0.1593,0.137881,31.063,-451.305724,-451.297445,-451.296501,-451.338917,9
130450,[NH3+]CCC1=N[N-]C(=O)O1,7.0738,70.68,-0.224,0.01,0.234,0.124411,32.291,-471.22923,-471.220028,-471.219083,-471.264074,9
130451,[NH3+]CCC1=N[N-]C(O)=N1,5.5731,70.76,-0.2172,0.0403,0.2576,0.138587,31.199,-451.347786,-451.339467,-451.338523,-451.380968,9
130452,[NH3+]CCC1=NOC(=N)[N-]1,20.3686,86.77,-0.1198,-0.0597,0.06,0.13801,31.157,-451.222784,-451.214157,-451.213213,-451.25707,9
130453,[NH3+]CCC1=NOC([O-])=C1,20.9824,86.75,-0.1196,-0.0573,0.0623,0.137086,31.43,-455.057774,-455.04912,-455.048176,-455.09209,9
130454,[NH3+]CCC1=NOC([O-])=N1,7.7775,67.13,-0.2418,0.0063,0.2481,0.126168,29.842,-471.22915,-471.221074,-471.22013,-471.262265,9
130455,[NH3+]CCC1=NOC=C1[O-],5.1658,71.04,-0.2096,0.0056,0.2152,0.137862,30.331,-455.135915,-455.127949,-455.127005,-455.168722,9
130456,[NH3+]CCC1=NON=C1[O-],7.604,66.98,-0.2449,-0.0217,0.2233,0.125941,29.137,-471.168547,-471.160804,-471.15986,-471.201178,9
130457,[NH3+]CCN=C1[N-]N=CO1,3.1688,72.44,-0.2026,0.0154,0.2181,0.138165,30.184,-451.316956,-451.308742,-451.307798,-451.350304,9
130458,[NH3+]CCN=C1[N-]N=NO1,6.1273,69.33,-0.2283,-0.0287,0.1996,0.125218,29.449,-467.324557,-467.316474,-467.31553,-467.357736,9
130459,[NH3+]CCOC1=CN=N[N-]1,7.6118,71.16,-0.2228,0.025,0.2478,0.138358,29.91,-451.302781,-451.294632,-451.293688,-451.33619,9
130460,[NH3+]CCOC1=NC=N[N-]1,8.8616,70.44,-0.2249,0.0432,0.2681,0.138517,29.869,-451.323832,-451.315704,-451.31476,-451.357219,9
130461,c1cc-2cnocc2c1,1.8401,81.82,-0.2144,-0.0608,0.1536,0.1039,24.596,-399.555025,-399.548954,-399.54801,-399.585338,9
130462,O1C=C2C=CC=C2N=N1,3.171,84.29,-0.2345,-0.082,0.1525,0.089521,26.831,-415.626068,-415.618704,-415.61776,-415.65819,9
130463,c1ccc2c(c1)con2,3.077,77.92,-0.2228,-0.0617,0.1611,0.104843,24.043,-399.58661,-399.580732,-399.579788,-399.616727,9
130464,c1cc2conc2nc1,4.9534,73.64,-0.2441,-0.0794,0.1646,0.09321,22.897,-415.63242,-415.626719,-415.625775,-415.662436,9
130465,O1C=C2C=CN=C2C=N1,2.5764,76.08,-0.2377,-0.0779,0.1599,0.092446,23.377,-415.608408,-415.602539,-415.601595,-415.638589,9
130466,O1C=C2C=CN=C2N=N1,2.112,79.03,-0.2524,-0.0985,0.1539,0.077901,25.666,-431.678549,-431.671337,-431.670393,-431.710624,9
130467,c1cncc2c1con2,3.1158,73.31,-0.239,-0.0796,0.1594,0.093114,22.98,-415.629119,-415.623367,-415.622423,-415.659203,9
130468,O1C=C2C=NC=C2C=N1,1.1661,76.14,-0.2278,-0.0781,0.1497,0.092283,23.514,-415.602059,-415.596107,-415.595162,-415.632362,9
130469,O1C=C2C=NC=C2N=N1,1.2399,78.1,-0.2517,-0.0962,0.1556,0.07805,25.662,-431.677395,-431.670169,-431.669225,-431.709526,9
130470,c1cncc2c1noc2,1.6536,73.02,-0.2433,-0.0781,0.1651,0.093183,22.961,-415.631424,-415.625669,-415.624725,-415.661515,9
130471,c1c2conc2ncn1,3.9343,68.39,-0.2666,-0.0958,0.1707,0.081456,21.915,-431.679927,-431.674317,-431.673373,-431.709946,9
130472,c1c2cocc2cnn1,4.3356,72.79,-0.2338,-0.0704,0.1634,0.092664,23.387,-415.623894,-415.617997,-415.617053,-415.654137,9
130473,c1c2conc2cnn1,3.5566,68.36,-0.2519,-0.0945,0.1573,0.080567,22.355,-431.644971,-431.639235,-431.638291,-431.675128,9
130474,O1C=C2N=CC=C2C=N1,1.4214,76.48,-0.2433,-0.0765,0.1668,0.092559,23.264,-415.609985,-415.604136,-415.603192,-415.640158,9
130475,O1C=C2N=CC=C2N=N1,3.0975,79.19,-0.2455,-0.0995,0.1459,0.077887,25.77,-431.677836,-431.670638,-431.669693,-431.709852,9
130476,c1cc2c(con2)nc1,2.0522,73.77,-0.243,-0.0794,0.1637,0.093189,22.923,-415.632356,-415.626656,-415.625712,-415.662367,9
130477,c1cnc2c(n1)con2,3.0585,69.83,-0.2616,-0.1009,0.1607,0.081274,21.927,-431.673737,-431.668191,-431.667246,-431.703658,9
130478,O1C=C2N=CN=C2C=N1,1.1792,70.48,-0.2753,-0.0941,0.1812,0.081154,22.036,-431.666044,-431.660391,-431.659447,-431.696096,9
130479,O1C=C2N=CN=C2N=N1,0.7202,73.55,-0.2682,-0.1164,0.1519,0.066412,24.548,-447.733869,-447.726824,-447.72588,-447.765855,9
130480,c1c2c(con2)ncn1,0.9504,68.81,-0.26,-0.0973,0.1627,0.081356,21.963,-431.67729,-431.671683,-431.670739,-431.707298,9
130481,c1cc-2cconc2c1,2.367,82.02,-0.2035,-0.0724,0.1311,0.103575,24.886,-399.548562,-399.542483,-399.541539,-399.578812,9
130482,c1cnc-2noccc12,4.5972,76.91,-0.2321,-0.0866,0.1455,0.092302,23.467,-415.605443,-415.599603,-415.598658,-415.635548,9
130483,c1conc-2cncc12,3.2221,76.98,-0.2177,-0.0933,0.1244,0.091878,23.847,-415.592906,-415.586953,-415.586008,-415.623129,9
130484,c1cnc-2cconc12,1.5559,76.03,-0.231,-0.0875,0.1435,0.092228,23.614,-415.604216,-415.598346,-415.597402,-415.634335,9
130485,c1conc-2ncnc12,3.8413,70.63,-0.2661,-0.1023,0.1638,0.081001,22.202,-431.66392,-431.65828,-431.657335,-431.693905,9
130486,c1cc-2nconc2c1,0.9327,76.42,-0.2198,-0.0863,0.1335,0.091761,23.957,-415.601376,-415.59541,-415.594466,-415.631585,9
130487,c1cnc-2nocnc12,2.5897,71.3,-0.2512,-0.1014,0.1498,0.08048,22.541,-431.656775,-431.651042,-431.650098,-431.686847,9
130488,c1c-2nconc2cn1,1.6681,71.3,-0.2362,-0.1088,0.1274,0.079971,22.981,-431.643162,-431.637304,-431.63636,-431.67336,9
130489,c1cnc-2nconc12,1.4603,70.7,-0.2484,-0.1025,0.1459,0.080353,22.703,-431.655845,-431.650082,-431.649138,-431.685926,9
130490,c1nc-2nconc2n1,2.0303,65.27,-0.2865,-0.1183,0.1682,0.069083,21.322,-447.713773,-447.708229,-447.707285,-447.743729,9
130491,c1ccc2c(c1)non2,4.012,73.58,-0.2513,-0.088,0.1634,0.092823,23.07,-415.610744,-415.605018,-415.604073,-415.640779,9
130492,c1cc2c(nc1)non2,4.6208,69.31,-0.2786,-0.1053,0.1733,0.081137,21.952,-431.654737,-431.649186,-431.648242,-431.684667,9
130493,c1cncc2c1non2,1.991,68.95,-0.2704,-0.1065,0.1638,0.081005,22.064,-431.651758,-431.646144,-431.645199,-431.681768,9
130494,c1c2c(ncn1)non2,2.3559,64.35,-0.2863,-0.1241,0.1622,0.069216,21.051,-447.698155,-447.692682,-447.691738,-447.72809,9
130495,c1c2c(cnn1)non2,0.6199,64.28,-0.2696,-0.1239,0.1456,0.068273,21.526,-447.66347,-447.657856,-447.656912,-447.693562,9
130496,c1cnc2c(n1)non2,3.9292,65.35,-0.282,-0.1265,0.1555,0.069142,21.003,-447.694069,-447.688664,-447.68772,-447.723911,9
130497,c1ccc2c(c1)cno2,3.0229,76.56,-0.2479,-0.0447,0.2032,0.105075,23.84,-399.603982,-399.598143,-399.597199,-399.634071,9
130498,c1cc2c(cno2)nc1,2.6347,72.45,-0.2655,-0.0638,0.2017,0.093337,22.788,-415.648902,-415.643226,-415.642282,-415.678896,9
130499,c1cncc2c1onc2,0.8243,71.75,-0.2654,-0.0573,0.2081,0.093459,22.75,-415.649521,-415.643811,-415.642867,-415.679574,9
130500,c1cncc2c1cno2,2.5081,71.88,-0.2611,-0.0646,0.1964,0.093384,22.748,-415.646416,-415.640713,-415.639769,-415.676463,9
130501,c1c2c(cncn2)on1,0.3844,67.42,-0.2713,-0.083,0.1883,0.081556,21.797,-431.693953,-431.688381,-431.687437,-431.72393,9
130502,c1cc2cnoc2nc1,4.4783,72.22,-0.2674,-0.0638,0.2036,0.093546,22.656,-415.653578,-415.647925,-415.646981,-415.683556,9
130503,c1cnc2c(n1)cno2,2.7471,68.58,-0.2724,-0.0876,0.1848,0.081514,21.755,-431.6941,-431.688587,-431.687643,-431.723992,9
130504,c1c2cnoc2ncn1,2.8827,67.1,-0.2772,-0.0771,0.2001,0.081819,21.674,-431.701585,-431.696028,-431.695083,-431.731552,9
130505,c1cc-2cnonc2c1,3.6354,77.87,-0.2319,-0.0922,0.1396,0.091139,24.151,-415.562049,-415.556041,-415.555097,-415.592314,9
130506,c1cnc-2noncc12,4.4518,72.84,-0.2617,-0.1087,0.153,0.079728,22.813,-431.615339,-431.609557,-431.608612,-431.645461,9
130507,c1c-2cnonc2cn1,1.7686,72.69,-0.2471,-0.1117,0.1353,0.079356,23.189,-431.605665,-431.599756,-431.598812,-431.635925,9
130508,c1cnc-2cnonc12,1.6331,72.23,-0.2586,-0.1111,0.1475,0.079605,22.969,-431.612212,-431.606403,-431.605459,-431.64234,9
130509,c1c-2ncnc2non1,2.1402,66.91,-0.2979,-0.128,0.1699,0.068228,21.644,-447.668446,-447.662852,-447.661908,-447.698445,9
130510,c1cc-2ccnoc2c1,2.3671,81.92,-0.2056,-0.0861,0.1195,0.103431,24.863,-399.544619,-399.538505,-399.537561,-399.57492,9
130511,O1N=CC=C2C=CN=C12,4.2888,76.4,-0.2355,-0.0991,0.1364,0.092237,23.492,-415.605846,-415.599967,-415.599022,-415.635993,9
130512,O1N=CC=C2C=NC=C12,3.5634,75.83,-0.2182,-0.1082,0.11,0.09169,23.821,-415.586666,-415.580674,-415.57973,-415.616957,9
130513,O1N=CC=C2N=CC=C12,0.672,76.39,-0.2378,-0.0974,0.1403,0.092208,23.467,-415.604051,-415.598174,-415.59723,-415.634205,9
130514,O1N=CC=C2N=CN=C12,3.0204,70.57,-0.2745,-0.1115,0.163,0.081002,22.14,-431.666488,-431.660826,-431.659882,-431.69651,9
130515,c1cc-2ncnoc2c1,1.7519,76.83,-0.2219,-0.1065,0.1154,0.091428,24.062,-415.58898,-415.582968,-415.582023,-415.61923,9
130516,c1cnc-2oncnc12,2.2446,71.44,-0.2548,-0.1212,0.1336,0.080195,22.727,-431.648301,-431.642516,-431.641571,-431.678395,9
130517,c1c-2ncnoc2cn1,1.249,71.14,-0.2362,-0.1298,0.1064,0.07953,23.156,-431.627283,-431.621361,-431.620416,-431.657545,9
130518,c1cnc-2ncnoc12,1.8969,71.47,-0.2554,-0.1193,0.136,0.080162,22.664,-431.647625,-431.641852,-431.640908,-431.677719,9
130519,c1nc-2ncnoc2n1,0.6289,65.71,-0.2925,-0.1349,0.1576,0.068878,21.406,-447.707888,-447.702315,-447.701371,-447.737853,9
130520,c1ccc2c(c1)nno2,3.7382,73.13,-0.2596,-0.0664,0.1932,0.0924,23.522,-415.645863,-415.640027,-415.639083,-415.675939,9
130521,c1cc2c(nc1)nno2,4.2324,69.37,-0.2728,-0.0843,0.1885,0.080338,22.791,-431.69135,-431.685553,-431.684609,-431.721423,9
130522,c1cncc2c1onn2,1.9525,68.57,-0.2796,-0.0807,0.1988,0.080548,22.672,-431.690173,-431.684379,-431.683435,-431.720273,9
130523,c1cncc2c1nno2,1.761,68.42,-0.2732,-0.0864,0.1868,0.080641,22.466,-431.686647,-431.680942,-431.679998,-431.716678,9
130524,c1c2c(ncn1)nno2,1.9198,64.41,-0.2858,-0.1042,0.1816,0.06844,21.889,-447.734857,-447.729136,-447.728192,-447.764933,9
130525,c1cc2c(nc1)onn2,4.1775,68.64,-0.2786,-0.084,0.1947,0.080899,22.272,-431.692888,-431.687255,-431.686311,-431.722842,9
130526,c1cnc2c(n1)nno2,3.3146,65.35,-0.2842,-0.1063,0.1779,0.068508,21.724,-447.733711,-447.728089,-447.727145,-447.763675,9
130527,c1c2c(ncn1)onn2,1.8806,63.76,-0.2853,-0.0987,0.1866,0.068927,21.532,-447.739368,-447.733749,-447.732805,-447.769368,9
130528,O1N=NC2=CC=CC2=N1,3.6981,75.86,-0.2498,-0.105,0.1448,0.07765,24.611,-431.59131,-431.58489,-431.583946,-431.621998,9
130529,O1N=NC2=CC=NC2=N1,3.4829,69.7,-0.2748,-0.1236,0.1512,0.066381,23.125,-447.641799,-447.635758,-447.634814,-447.672128,9
130530,O1N=NC2=CN=CC2=N1,1.2998,73.61,-0.2599,-0.1185,0.1414,0.065737,24.016,-447.635834,-447.629364,-447.628419,-447.66669,9
130531,c1cnc-2nnonc12,2.8536,69.72,-0.2728,-0.1267,0.1461,0.066045,23.438,-447.639065,-447.63287,-447.631926,-447.669564,9
130532,c1nc-2nnonc2n1,0.99,63.61,-0.292,-0.1453,0.1467,0.054861,21.938,-463.692568,-463.686733,-463.685789,-463.722753,9
130533,c1cc-2cnnoc2c1,2.9164,78.9,-0.2142,-0.1036,0.1106,0.089786,25.344,-415.577706,-415.571266,-415.570322,-415.608323,9
130534,c1cnc-2onncc12,4.1808,77.85,-0.2507,-0.1276,0.1231,0.074446,24.601,-431.613869,-431.607826,-431.606882,-431.644077,9
130535,c1c-2cnnoc2cn1,2.1326,72.13,-0.2298,-0.1259,0.1038,0.078219,24.101,-431.617399,-431.61119,-431.610246,-431.6479,9
130536,O1N=NC=C2N=CC=C12,1.4009,79.86,-0.2237,-0.1104,0.1133,0.076953,26.736,-431.659322,-431.651941,-431.650997,-431.69146,9
130537,O1N=NC=C2N=CN=C12,3.7035,74.47,-0.2521,-0.1234,0.1287,0.06579,25.292,-447.725422,-447.718295,-447.717351,-447.757411,9
130538,C#CC(=O)c1ccn[nH]1,2.3477,75.26,-0.2651,-0.0835,0.1815,0.090137,27.497,-415.605991,-415.598425,-415.597481,-415.63858,9
130539,C#CC(=O)c1ccno1,0.5318,71.41,-0.283,-0.0973,0.1857,0.076655,26.649,-435.451145,-435.443667,-435.442723,-435.483845,9
130540,C#CC(=O)c1cnno1,2.0665,67.16,-0.2977,-0.1127,0.185,0.064071,26.153,-451.489373,-451.481909,-451.480965,-451.522183,9
130541,C#CC(=O)c1c[nH]nc1,2.0266,73.53,-0.261,-0.0666,0.1944,0.090255,27.524,-415.607158,-415.599574,-415.59863,-415.639841,9
130542,C#CC(=O)c1cnoc1,3.2839,69.04,-0.2804,-0.0829,0.1975,0.076773,26.697,-435.453474,-435.445996,-435.445052,-435.486162,9
130543,C#CC(=O)c1conn1,0.4792,66.57,-0.2855,-0.0916,0.1939,0.0637,26.67,-451.493135,-451.485536,-451.484592,-451.525924,9
130544,C#CC(=O)c1ncno1,2.1199,65.95,-0.296,-0.112,0.184,0.064977,25.543,-451.506481,-451.499135,-451.498191,-451.539274,9
130545,C#CC(=O)c1cc[nH]n1,4.4792,73.88,-0.2608,-0.0645,0.1963,0.090042,27.653,-415.605359,-415.597771,-415.596827,-415.637996,9
130546,C#CC(=O)c1nc[nH]n1,5.5603,69.03,-0.2667,-0.0738,0.1929,0.078368,26.447,-431.660267,-431.652839,-431.651894,-431.69293,9
130547,C#CC(=O)c1cn[nH]n1,3.125,69.28,-0.2749,-0.0791,0.1958,0.078532,26.369,-431.644436,-431.637013,-431.636069,-431.67706,9
130548,C#CC(=O)c1ccon1,1.5043,69.0,-0.2809,-0.0867,0.1942,0.076661,26.728,-435.450219,-435.442743,-435.441799,-435.482922,9
130549,C#CC(=O)c1ncon1,2.4338,64.34,-0.2866,-0.096,0.1906,0.065036,25.574,-451.507502,-451.500169,-451.499225,-451.540254,9
130550,C#CC(=O)c1cnon1,1.5797,65.11,-0.2966,-0.1041,0.1925,0.064475,25.843,-451.472341,-451.464969,-451.464025,-451.505048,9
130551,C#CC(=O)c1nnon1,3.1291,61.53,-0.303,-0.1146,0.1884,0.051695,25.496,-467.509432,-467.502043,-467.501099,-467.542251,9
130552,C#CC(=O)n1cccn1,1.7248,74.89,-0.2667,-0.0726,0.1942,0.089661,27.133,-415.608532,-415.601096,-415.600152,-415.640919,9
130553,C#CC(=O)n1ccnn1,0.8339,69.97,-0.2805,-0.0903,0.1902,0.077297,26.322,-431.639644,-431.632278,-431.631334,-431.672088,9
130554,C#CC(=O)n1cncn1,1.9921,69.19,-0.2898,-0.0881,0.2018,0.078174,25.927,-431.66605,-431.658744,-431.657799,-431.698475,9
130555,C#CC(=O)n1cnnc1,4.7159,68.04,-0.2754,-0.095,0.1803,0.077653,26.257,-431.655419,-431.648054,-431.647109,-431.687902,9
130556,C#CC(=O)n1cnnn1,3.3358,65.01,-0.3049,-0.1061,0.1988,0.065181,25.399,-447.677391,-447.670113,-447.669169,-447.709891,9
130557,C#CC(=O)n1nccn1,3.3885,71.05,-0.29,-0.0838,0.2062,0.077799,26.041,-431.642377,-431.635072,-431.634128,-431.674804,9
130558,C#CC(=O)n1ncnn1,1.5701,66.04,-0.3021,-0.1032,0.1989,0.065499,25.186,-447.676649,-447.669421,-447.668476,-447.709136,9
130559,C#CC(=O)n1nnnn1,4.3731,61.73,-0.3227,-0.1226,0.2001,0.052451,24.69,-463.693658,-463.686442,-463.685498,-463.72628,9
130560,c1cn[nH]c1C(=O)C#N,2.5665,70.31,-0.2864,-0.1097,0.1767,0.079469,25.71,-431.705327,-431.69805,-431.697106,-431.737776,9
130561,c1cnoc1C(=O)C#N,4.5079,66.35,-0.3054,-0.1253,0.18,0.066001,24.867,-451.548305,-451.541132,-451.540188,-451.580817,9
130562,c1c(onn1)C(=O)C#N,2.4584,62.04,-0.3224,-0.1417,0.1807,0.053357,24.416,-467.584609,-467.577442,-467.576497,-467.617231,9
130563,c1c(cn[nH]1)C(=O)C#N,5.3919,68.43,-0.2847,-0.0927,0.192,0.079699,25.639,-431.70834,-431.701074,-431.70013,-431.74086,9
130564,c1c(con1)C(=O)C#N,1.4842,64.1,-0.3086,-0.1099,0.1987,0.066132,24.902,-451.552662,-451.545479,-451.544535,-451.585192,9
130565,c1c(nno1)C(=O)C#N,3.7665,61.7,-0.3169,-0.1194,0.1976,0.052865,25.081,-467.59057,-467.583185,-467.582241,-467.623251,9
130566,c1nc(on1)C(=O)C#N,2.8012,61.03,-0.329,-0.1419,0.187,0.054259,23.812,-467.601622,-467.594571,-467.593627,-467.634195,9
130567,c1c[nH]nc1C(=O)C#N,6.9025,68.78,-0.285,-0.091,0.1941,0.079546,25.738,-431.706805,-431.699548,-431.698604,-431.739242,9
130568,c1[nH]nc(n1)C(=O)C#N,6.8662,64.03,-0.2996,-0.1017,0.1979,0.067812,24.587,-447.76056,-447.753451,-447.752507,-447.792999,9
130569,c1c(n[nH]n1)C(=O)C#N,4.2921,64.22,-0.3065,-0.1066,0.1998,0.067944,24.516,-447.743852,-447.736749,-447.735804,-447.776284,9
130570,c1conc1C(=O)C#N,5.272,63.86,-0.3043,-0.1149,0.1893,0.066062,24.912,-451.548204,-451.54104,-451.540096,-451.580701,9
130571,c1nc(no1)C(=O)C#N,4.4146,59.25,-0.3207,-0.1253,0.1954,0.054396,23.796,-467.604358,-467.597331,-467.596387,-467.636874,9
130572,c1c(non1)C(=O)C#N,2.7766,60.04,-0.3298,-0.1329,0.1969,0.053793,24.086,-467.568095,-467.561024,-467.56008,-467.600608,9
130573,C(#N)C(=O)c1nnon1,1.347,56.59,-0.337,-0.1438,0.1931,0.040937,23.844,-483.603998,-483.596882,-483.595938,-483.636599,9
130574,c1cnn(c1)C(=O)C#N,4.9452,69.74,-0.288,-0.0983,0.1897,0.079081,25.322,-431.706376,-431.699257,-431.698313,-431.738562,9
130575,c1cn(nn1)C(=O)C#N,4.4486,64.99,-0.3022,-0.1174,0.1848,0.066597,24.59,-447.734655,-447.727592,-447.726647,-447.766897,9
130576,c1ncn(n1)C(=O)C#N,2.4105,64.11,-0.3123,-0.1153,0.197,0.067487,24.185,-447.761578,-447.754574,-447.75363,-447.79381,9
130577,c1nncn1C(=O)C#N,1.4382,63.07,-0.2951,-0.1227,0.1724,0.066852,24.577,-447.74963,-447.742545,-447.741601,-447.781952,9
130578,c1nnnn1C(=O)C#N,2.9476,60.03,-0.3286,-0.1347,0.1938,0.05439,23.729,-463.769844,-463.762855,-463.76191,-463.802154,9
130579,c1cnn(n1)C(=O)C#N,4.659,66.0,-0.315,-0.1106,0.2044,0.0672,24.246,-447.739109,-447.732125,-447.731181,-447.771297,9
130580,c1nnn(n1)C(=O)C#N,2.8739,61.11,-0.3261,-0.1315,0.1946,0.054777,23.474,-463.77021,-463.763287,-463.762342,-463.802456,9
130581,C(#N)C(=O)n1nnnn1,0.7842,56.82,-0.3478,-0.1525,0.1953,0.041642,23.049,-479.78426,-479.777337,-479.776392,-479.816642,9
130582,O=C1C=C(ON=N1)C#C,3.5743,66.46,-0.2676,-0.0683,0.1993,0.058235,32.713,-451.568553,-451.557471,-451.556527,-451.610939,9
130583,O=C1C=C(ON=N1)C#N,3.8078,60.8,-0.2923,-0.0954,0.1969,0.04774,30.834,-467.66848,-467.65775,-467.656806,-467.710202,9
130584,c1c2n(nnc1=O)CC2,7.976,73.32,-0.2279,-0.0617,0.1662,0.102316,25.814,-432.837689,-432.830734,-432.82979,-432.869663,9
130585,c1c2c([nH]n1)C=CC2=O,4.2415,71.98,-0.2327,-0.0901,0.1426,0.092986,24.373,-415.638213,-415.631956,-415.631012,-415.668887,9
130586,c1c2c(on1)C=CC2=O,2.2291,67.51,-0.2511,-0.109,0.1421,0.079464,23.624,-435.484636,-435.47848,-435.477536,-435.515289,9
130587,O=C1C=CC2=C1N=NO2,2.0539,72.68,-0.2638,-0.101,0.1628,0.065812,25.496,-451.572779,-451.565637,-451.564693,-451.604836,9
130588,c1c2c([nH]n1)C(=O)C=C2,1.5366,71.87,-0.2309,-0.0942,0.1367,0.093021,24.312,-415.63643,-415.63016,-415.629216,-415.667149,9
130589,C1=CC(=O)c2c1nn[nH]2,1.3794,67.25,-0.2468,-0.1079,0.1389,0.080594,23.489,-431.667721,-431.661577,-431.660632,-431.698378,9
130590,c1c2c(on1)C(=O)C=C2,4.3255,67.25,-0.2489,-0.1135,0.1354,0.079405,23.628,-435.477369,-435.471186,-435.470241,-435.508073,9
130591,O=C1C=CC2=C1ON=N2,4.8347,75.55,-0.2424,-0.1026,0.1399,0.065373,25.853,-451.557892,-451.550661,-451.549717,-451.590015,9
130592,c1cnn2c1C=CC2=O,4.6753,73.83,-0.2464,-0.0981,0.1482,0.092503,23.879,-415.65509,-415.648939,-415.647995,-415.685709,9
130593,c1c2n(nn1)C(=O)C=C2,5.5064,69.36,-0.2669,-0.1155,0.1515,0.080185,23.059,-431.68473,-431.678675,-431.67773,-431.715318,9
130594,c1nc2n(n1)C(=O)C=C2,3.1015,67.34,-0.2656,-0.1152,0.1504,0.080882,22.801,-431.709932,-431.703911,-431.702966,-431.740533,9
130595,c1cnn2c1C(=O)C=C2,1.5685,73.77,-0.2446,-0.0982,0.1464,0.092376,23.987,-415.644047,-415.637853,-415.636909,-415.674723,9
130596,c1nc2n(n1)C=CC2=O,3.515,67.76,-0.2619,-0.116,0.1459,0.080619,22.967,-431.694246,-431.688177,-431.687233,-431.724862,9
130597,c1c2n(nn1)C=CC2=O,2.6708,69.1,-0.2756,-0.1146,0.161,0.080231,23.048,-431.674631,-431.668577,-431.667633,-431.705217,9
130598,C#Cc1c(=O)cc[nH]n1,5.0357,78.63,-0.2309,-0.0569,0.174,0.090186,27.939,-415.598381,-415.591001,-415.590057,-415.630318,9
130599,C#Cc1c(=O)ccon1,1.9444,72.93,-0.2569,-0.0792,0.1778,0.076528,27.141,-435.437957,-435.430652,-435.429708,-435.469952,9
130600,c1conc(c1=O)C#N,5.9834,66.52,-0.2796,-0.1057,0.1739,0.066113,25.14,-451.536713,-451.529765,-451.528821,-451.568493,9
130601,c1concc(=O)c1=O,3.4758,67.75,-0.2635,-0.1122,0.1512,0.07685,25.917,-472.58847,-472.581203,-472.580259,-472.621889,9
130602,O=C1C=CON=NC1=O,4.456,56.0,-0.2675,-0.1129,0.1546,0.061177,28.841,-488.758762,-488.749074,-488.74813,-488.800256,9
130603,c1c(=O)cnn2c1CC2,6.1058,77.69,-0.2217,-0.0381,0.1836,0.115278,26.219,-416.817196,-416.810353,-416.809409,-416.848611,9
130604,c1c(=O)nc2n(n1)CC2,6.2481,72.36,-0.2385,-0.0578,0.1807,0.103422,25.276,-432.875506,-432.868727,-432.867783,-432.907121,9
130605,C#Cc1cc(=O)cn[nH]1,5.3711,79.01,-0.2326,-0.0611,0.1715,0.090241,27.857,-415.59976,-415.59238,-415.591436,-415.631718,9
130606,c1c(=O)cn[nH]c(=O)n1,1.9248,67.78,-0.2717,-0.1162,0.1555,0.078615,25.611,-468.810591,-468.803534,-468.802589,-468.842754,9
130607,C#Cc1c[nH]ncc1=O,5.1354,78.67,-0.2286,-0.0558,0.1728,0.090388,27.875,-415.600959,-415.593569,-415.592625,-415.632925,9
130608,C#Cc1cc(=O)cno1,3.1048,75.71,-0.2565,-0.0829,0.1736,0.07645,27.079,-435.440243,-435.432945,-435.432001,-435.472243,9
130609,c1c(=O)cnoc1C#N,1.2119,68.55,-0.2786,-0.1077,0.1709,0.065898,25.179,-451.536752,-451.529772,-451.528828,-451.568603,9
130610,C#Cc1nc(=O)cno1,3.1033,69.78,-0.2695,-0.0917,0.1778,0.064585,26.058,-451.495772,-451.48853,-451.487586,-451.528038,9
130611,c1c(=O)nc(on1)C#N,2.787,63.03,-0.294,-0.1179,0.1761,0.053917,24.27,-467.58984,-467.582901,-467.581957,-467.621957,9
130612,c1c(=O)cnoc(=O)n1,2.4144,61.89,-0.2916,-0.1332,0.1584,0.064582,25.19,-488.652409,-488.645349,-488.644405,-488.684584,9
130613,C#Cc1concc1=O,2.3598,73.43,-0.2544,-0.0773,0.1771,0.076646,27.128,-435.441003,-435.433685,-435.432741,-435.473021,9
130614,c1c(=O)c(con1)C#N,3.8522,66.62,-0.2827,-0.0981,0.1846,0.06633,25.028,-451.542333,-451.535384,-451.534439,-451.574159,9
130615,c1c(=O)c(=O)ncon1,3.0275,61.07,-0.2687,-0.1119,0.1568,0.064435,25.359,-488.649577,-488.642335,-488.641391,-488.682139,9
130616,C#Cc1c(=O)cnon1,0.9106,70.03,-0.2703,-0.1018,0.1685,0.063796,26.563,-451.444182,-451.436924,-451.43598,-451.476237,9
130617,c1c(=O)c(non1)C#N,3.3272,63.55,-0.2938,-0.1263,0.1675,0.053256,24.659,-467.541082,-467.534161,-467.533216,-467.57293,9
130618,c1c(=O)c(=O)cnon1,0.7936,64.96,-0.2839,-0.1337,0.1502,0.063403,25.826,-488.589334,-488.582014,-488.581069,-488.622741,9
130619,O=C1C=NON=NC1=O,2.7801,52.34,-0.2778,-0.1443,0.1335,0.048795,28.234,-504.763168,-504.75372,-504.752776,-504.801988,9
130620,c1c2c([nH]n1)CC(=O)C2,1.4938,71.18,-0.2382,-0.0285,0.2096,0.115757,26.348,-416.8535,-416.846686,-416.845742,-416.885043,9
130621,c1c2c(on1)CC(=O)C2,1.3672,67.64,-0.2573,-0.0416,0.2157,0.102398,25.429,-436.703029,-436.69638,-436.695436,-436.734467,9
130622,C1c2c(nn[nH]2)CC1=O,3.4433,67.52,-0.2543,-0.0395,0.2148,0.10339,25.489,-432.887723,-432.881061,-432.880117,-432.919135,9
130623,C1c2c(onn2)CC1=O,1.585,64.88,-0.2668,-0.0592,0.2077,0.089086,25.73,-452.744183,-452.737275,-452.736331,-452.775813,9
130624,c1c2c([nH]n1)CC(=O)N2,1.5352,68.55,-0.2105,-0.0024,0.2081,0.104679,26.167,-432.914897,-432.908101,-432.907157,-432.946182,9
130625,c1c2c(on1)CC(=O)N2,1.6748,64.99,-0.2277,-0.0302,0.1975,0.091113,25.308,-452.761615,-452.754918,-452.753974,-452.792965,9
130626,C1c2c(nn[nH]2)NC1=O,3.1136,64.88,-0.226,-0.0204,0.2056,0.092436,25.152,-448.950406,-448.943808,-448.942863,-448.98154,9
130627,C1c2c(nno2)NC1=O,1.214,61.96,-0.2394,-0.0574,0.182,0.078198,25.143,-468.801873,-468.795125,-468.794181,-468.833247,9
130628,c1c2c(on1)NC(=O)C2,0.9859,65.47,-0.2292,-0.0202,0.209,0.091237,25.241,-452.767904,-452.761299,-452.760355,-452.799044,9
130629,O=C1CC2=C(N1)ON=N2,1.5694,69.09,-0.2493,-0.0801,0.1692,0.078176,26.511,-468.857899,-468.850495,-468.849551,-468.890362,9
130630,c1c2c([nH]n1)NC(=O)C2,1.976,68.7,-0.2119,0.0003,0.2122,0.104346,26.421,-432.915346,-432.908427,-432.907483,-432.946787,9
130631,c1c2c([nH]n1)CC(=O)O2,3.5419,64.04,-0.2347,-0.0193,0.2154,0.09239,24.559,-452.785261,-452.778876,-452.777932,-452.816172,9
130632,c1c2c([nH]n1)CCC2=O,4.7089,72.9,-0.2376,-0.0245,0.2131,0.116515,25.992,-416.860456,-416.853663,-416.852719,-416.891969,9
130633,c1c2c(on1)CCC2=O,2.5631,68.98,-0.2533,-0.0399,0.2134,0.103028,25.198,-436.70923,-436.70257,-436.701626,-436.740662,9
130634,O=C1CCC2=C1N=NO2,1.9243,73.54,-0.2538,-0.0846,0.1692,0.08875,27.353,-452.784684,-452.776871,-452.775927,-452.818162,9
130635,c1c2c([nH]n1)C(=O)CC2,2.0121,73.66,-0.2487,-0.0509,0.1978,0.116502,25.966,-416.858458,-416.851655,-416.850711,-416.889999,9
130636,c1c2c(on1)C(=O)CC2,4.8633,69.82,-0.2601,-0.0731,0.1871,0.103074,25.093,-436.70213,-436.695471,-436.694527,-436.733611,9
130637,C1CC(=O)c2c1nno2,3.885,66.31,-0.2739,-0.0931,0.1808,0.090119,25.037,-452.741384,-452.734646,-452.733702,-452.772911,9
130638,c1cnn2c1CCC2=O,4.8741,73.5,-0.2551,-0.0366,0.2184,0.116163,25.433,-416.870451,-416.863769,-416.862825,-416.901971,9
130639,c1c2n(nn1)C(=O)CC2,6.0592,68.73,-0.2708,-0.0591,0.2116,0.103761,24.681,-432.899567,-432.89295,-432.892006,-432.931143,9
130640,c1nc2n(n1)C(=O)CC2,3.6202,68.28,-0.2799,-0.0505,0.2294,0.104609,24.335,-432.930079,-432.923562,-432.922618,-432.961459,9
130641,c1cnn2c1C(=O)CC2,1.9306,74.54,-0.2554,-0.052,0.2034,0.116352,25.411,-416.860889,-416.854179,-416.853235,-416.892446,9
130642,c1nc2n(n1)CCC2=O,4.1198,69.66,-0.2668,-0.0676,0.1993,0.104798,24.262,-432.915365,-432.908841,-432.907897,-432.946759,9
130643,c1c2n(nn1)CCC2=O,3.5378,69.67,-0.2681,-0.0664,0.2017,0.104166,24.54,-432.892218,-432.88562,-432.884676,-432.923749,9
130644,c1cnn2c1CC(=O)C2,1.5521,71.7,-0.2452,-0.0411,0.2042,0.115474,25.794,-416.85538,-416.848662,-416.847718,-416.886863,9
130645,c1cnn2c1NC(=O)C2,2.1164,69.32,-0.2247,-0.0155,0.2093,0.104484,25.518,-432.920711,-432.91405,-432.913106,-432.95194,9
130646,c1cnn2c1OC(=O)C2,0.957,64.71,-0.2454,-0.034,0.2114,0.092115,23.96,-452.789981,-452.783676,-452.782732,-452.820952,9
130647,c1nc2n(n1)CC(=O)C2,0.8895,66.9,-0.2657,-0.0508,0.2149,0.104033,24.627,-432.916219,-432.909687,-432.908743,-432.947548,9
130648,c1nc2n(n1)CC(=O)N2,0.4855,64.09,-0.2454,-0.0276,0.2179,0.093135,24.218,-448.983421,-448.976968,-448.976024,-449.014535,9
130649,c1nc2n(n1)CC(=O)O2,2.4022,59.67,-0.2681,-0.0467,0.2214,0.080694,22.729,-468.850347,-468.844219,-468.843275,-468.881227,9
130650,c1c2n(nn1)CC(=O)C2,2.8504,67.38,-0.2625,-0.0534,0.2091,0.10333,24.903,-432.888879,-432.882288,-432.881344,-432.920301,9
130651,c1c2n(nn1)CC(=O)N2,2.8285,65.33,-0.2434,-0.0313,0.2121,0.092335,24.596,-448.953024,-448.946526,-448.945582,-448.984107,9
130652,c1c2n(nn1)CC(=O)O2,1.677,60.86,-0.2642,-0.0493,0.2149,0.079863,23.1,-468.820371,-468.814208,-468.813264,-468.851214,9
130653,c1cnn2c1NCC2=O,5.2922,70.57,-0.2229,-0.0335,0.1895,0.104638,25.245,-432.909996,-432.903481,-432.902537,-432.940962,9
130654,c1c2n(nn1)C(=O)CN2,6.4859,66.2,-0.2388,-0.0569,0.182,0.092108,24.568,-448.937998,-448.931541,-448.930597,-448.968979,9
130655,c1nc2n(n1)C(=O)CN2,4.2528,65.26,-0.2454,-0.0444,0.201,0.093137,24.18,-448.973682,-448.967301,-448.966357,-449.004579,9
130656,c1cnn2c1OCC2=O,3.4922,66.42,-0.2436,-0.0447,0.199,0.092154,23.965,-452.782186,-452.775888,-452.774944,-452.813076,9
130657,c1c2n(nn1)C(=O)CO2,4.7246,62.15,-0.2606,-0.0691,0.1916,0.079569,23.286,-468.808257,-468.802017,-468.801073,-468.839164,9
130658,c1nc2n(n1)C(=O)CO2,2.2779,61.13,-0.2717,-0.0579,0.2138,0.080779,22.72,-468.843617,-468.83751,-468.836566,-468.874399,9
130659,C#Cc1c(=O)ncon1,2.0662,68.09,-0.271,-0.0948,0.1762,0.064742,26.104,-451.496093,-451.488869,-451.487925,-451.528365,9
130660,c1nc(=O)c(no1)C#N,4.7993,61.77,-0.2947,-0.123,0.1717,0.054237,24.17,-467.592559,-467.58568,-467.584736,-467.624599,9
130661,O=C1N=CON=NC1=O,1.6593,52.69,-0.2965,-0.0583,0.2382,0.044392,33.254,-504.83462,-504.821685,-504.820741,-504.881517,9
130662,O=C1N=NN2CCC2=N1,7.2223,67.49,-0.2452,-0.0772,0.168,0.090557,24.838,-448.895086,-448.888444,-448.8875,-448.926371,9
130663,O=C1N=NOC(=N1)C#C,2.5412,61.84,-0.2902,-0.0817,0.2085,0.047801,31.075,-467.654973,-467.644185,-467.64324,-467.697026,9
130664,O=C1N=NOC(=N1)C#N,2.3103,56.26,-0.3264,-0.1109,0.2155,0.037275,29.227,-483.751542,-483.741116,-483.740172,-483.793369,9
130665,O=C1N=NOC=C1C#C,2.6887,66.57,-0.2462,-0.0715,0.1747,0.058265,32.866,-451.567178,-451.556012,-451.555068,-451.609472,9
130666,O=C1N=NOC=C1C#N,4.5888,72.34,-0.2739,-0.1613,0.1126,0.053342,25.397,-430.395031,-430.38787,-430.386926,-430.426937,9
130667,C#Cc1c(=O)nnon1,2.2485,67.38,-0.2731,-0.1197,0.1534,0.05029,26.916,-467.475322,-467.467716,-467.466772,-467.508381,9
130668,O=C1N=NON=C1C#N,2.7369,60.64,-0.2671,-0.122,0.1451,0.034898,30.516,-483.643747,-483.63305,-483.632106,-483.684494,9
130669,O=C1N=NON=NC1=O,0.3931,51.11,-0.2921,-0.119,0.1732,0.030065,33.637,-520.788601,-520.775326,-520.774382,-520.836528,9
130670,C1CC1c2[nH]c(=O)on2,5.8877,67.84,-0.2494,-0.004,0.2454,0.11369,27.964,-453.958248,-453.950691,-453.949746,-453.991221,9
130671,O=C1NC(=NO1)C1CN1,4.5067,64.48,-0.255,-0.0165,0.2384,0.102583,26.895,-469.996258,-469.9889,-469.987956,-470.028889,9
130672,O=C1NC(=NO1)C1CO1,5.1265,60.57,-0.2609,-0.0236,0.2373,0.089667,26.155,-489.876023,-489.868826,-489.867882,-489.908349,9
130673,C1CN1c2[nH]c(=O)on2,5.9077,64.84,-0.2461,0.0057,0.2518,0.102037,27.011,-469.994243,-469.986904,-469.98596,-470.026627,9
130674,c1c(=O)[nH]c(=O)cnn1,0.5711,65.15,-0.2633,-0.1014,0.1618,0.078256,25.805,-468.816724,-468.809685,-468.808741,-468.848573,9
130675,C#CCc1[nH]c(=O)on1,5.4124,65.36,-0.2607,-0.006,0.2548,0.088214,28.699,-452.729816,-452.721835,-452.720891,-452.763162,9
130676,c1c2c([nH]c(=O)[nH]2)[nH]n1,1.7889,65.65,-0.1977,0.0201,0.2177,0.093083,26.367,-448.972716,-448.965661,-448.964716,-449.00424,9
130677,c1c2c([nH]c(=O)[nH]2)on1,1.3443,62.68,-0.2132,-0.0133,0.1998,0.080006,25.093,-468.822896,-468.816215,-468.815271,-468.854049,9
130678,c12c([nH]c(=O)[nH]1)nn[nH]2,3.482,62.54,-0.2117,-0.0082,0.2035,0.080758,25.354,-465.006119,-464.999315,-464.99837,-465.037404,9
130679,O=C1NC2=C(N1)N=NO2,1.6814,67.16,-0.2291,-0.0928,0.1363,0.066523,26.607,-484.907079,-484.899633,-484.898689,-484.939397,9
130680,c1c2c([nH]c(=O)o2)[nH]n1,4.0977,61.58,-0.2182,0.0068,0.225,0.080756,24.688,-468.839959,-468.833335,-468.832391,-468.871141,9
130681,c1c2c([nH]c(=O)o2)on1,1.1092,58.66,-0.2349,-0.027,0.2079,0.067634,23.485,-488.688341,-488.682108,-488.681164,-488.719096,9
130682,c12c(nn[nH]1)oc(=O)[nH]2,5.9918,58.43,-0.2335,-0.0217,0.2118,0.068322,23.755,-484.871475,-484.865051,-484.864107,-484.902497,9
130683,O=C1NC2=C(O1)N=NO2,0.4787,63.21,-0.2489,-0.107,0.1419,0.0542,25.016,-504.77817,-504.771082,-504.770138,-504.810284,9
130684,c1c2c(oc(=O)[nH]2)on1,3.9594,58.22,-0.2344,-0.0251,0.2093,0.06757,23.602,-488.689115,-488.682784,-488.68184,-488.720021,9
130685,O=C1NC2=C(ON=N2)O1,4.1444,62.87,-0.2445,-0.108,0.1365,0.053746,25.478,-504.777884,-504.770598,-504.769654,-504.810153,9
130686,c1[nH]c(=O)n(n1)C2CC2,2.6407,71.57,-0.2132,0.0127,0.2259,0.126337,28.604,-434.091416,-434.083785,-434.082841,-434.124273,9
130687,C#CCn1c(=O)[nH]cn1,2.7091,68.61,-0.2266,0.0096,0.2362,0.101477,29.051,-432.866792,-432.85876,-432.857816,-432.900309,9
130688,c1[nH]c(=O)n(n1)CC#N,5.0171,63.82,-0.2434,-0.006,0.2373,0.091154,26.973,-448.972183,-448.964532,-448.963588,-449.005466,9
130689,c1c2c([nH]n1)CNC2=O,5.4068,68.59,-0.2477,-0.005,0.2427,0.105164,25.724,-432.919101,-432.912195,-432.911251,-432.951051,9
130690,c1c2c(on1)CNC2=O,3.3192,64.74,-0.2629,-0.0329,0.2301,0.091793,24.842,-452.76714,-452.760437,-452.759493,-452.798719,9
130691,O=C1NCC2=C1N=NO2,2.7239,69.51,-0.2608,-0.0836,0.1772,0.077773,26.982,-468.845815,-468.838099,-468.837155,-468.878702,9
130692,c1c2c([nH]n1)C(=O)NC2,2.8714,69.06,-0.2545,-0.0259,0.2286,0.10555,25.514,-432.92038,-432.913673,-432.912729,-432.951626,9
130693,c1c2c(on1)C(=O)NC2,5.7563,65.44,-0.2674,-0.0526,0.2148,0.092102,24.641,-452.763404,-452.756847,-452.755903,-452.794574,9
130694,C1c2c(onn2)C(=O)N1,4.7856,62.38,-0.2803,-0.0763,0.2039,0.079021,24.733,-468.802142,-468.795448,-468.794504,-468.83337,9
130695,c1cnn2c1CNC2=O,5.6068,69.19,-0.255,-0.0186,0.2364,0.104757,25.206,-432.927753,-432.920924,-432.91998,-432.959892,9
130696,c1c2n(nn1)C(=O)NC2,6.9102,64.96,-0.2712,-0.0396,0.2316,0.092699,24.265,-448.957889,-448.951342,-448.950398,-448.989135,9
130697,c1nc2n(n1)C(=O)NC2,4.4149,64.14,-0.2793,-0.033,0.2463,0.093307,24.061,-448.986518,-448.979936,-448.978992,-449.018004,9
130698,C#Cc1ccc(=O)[nH]n1,2.8232,79.55,-0.2376,-0.0744,0.1633,0.090333,27.558,-415.613706,-415.606447,-415.605503,-415.645514,9
130699,C#Cc1cnc(=O)[nH]n1,3.8998,75.58,-0.2539,-0.0974,0.1565,0.078353,26.596,-431.659899,-431.652726,-431.651782,-431.691864,9
130700,C#CCc1[nH]c(=O)[nH]n1,3.0212,68.62,-0.2249,0.0097,0.2346,0.101402,29.773,-432.878276,-432.870112,-432.869168,-432.911783,9
130701,C1CC1c2[nH]c(=O)[nH]n2,3.5633,71.64,-0.2153,0.0177,0.233,0.126496,29.287,-434.101988,-434.094104,-434.09316,-434.135382,9
130702,O=C1NN=C(N1)C1CN1,2.0921,68.2,-0.2226,0.0046,0.2272,0.115471,28.192,-450.141211,-450.133554,-450.132609,-450.174021,9
130703,O=C1NN=C(N1)C1CO1,3.1344,64.66,-0.2264,-0.0026,0.2238,0.102559,27.43,-470.021439,-470.013954,-470.01301,-470.053954,9
130704,C1CN1c2[nH]c(=O)[nH]n2,3.7823,68.42,-0.2134,0.0264,0.2399,0.11472,28.415,-450.137841,-450.130122,-450.129178,-450.170648,9
130705,C#Cc1ncc(=O)[nH]n1,1.6562,75.66,-0.2499,-0.0925,0.1574,0.078235,26.698,-431.65511,-431.647955,-431.647011,-431.686909,9
130706,C1CN1c2n[nH]c(=O)o2,3.9825,65.23,-0.2291,0.0137,0.2429,0.102159,27.092,-470.010863,-470.003365,-470.002421,-470.043525,9
130707,O=C1NN=C2C3CC3N12,3.659,67.17,-0.2223,-0.0019,0.2203,0.103279,25.636,-432.834584,-432.82796,-432.827016,-432.865698,9
130708,C1C=Cc2n1c(=O)[nH]n2,3.5231,70.76,-0.2136,-0.0404,0.1732,0.104573,25.427,-432.918601,-432.911978,-432.911034,-432.949672,9
130709,C1C=Cn2c1n[nH]c2=O,3.3243,69.53,-0.2155,-0.0196,0.196,0.10402,25.81,-432.914588,-432.907882,-432.906938,-432.945714,9
130710,C1Cc2n[nH]c(=O)n2C1,3.81,69.94,-0.2144,0.0224,0.2368,0.128429,27.169,-434.12458,-434.117391,-434.116447,-434.156374,9
130711,C1Cn2c(=O)[nH]nc2N1,4.4383,66.56,-0.202,0.0485,0.2505,0.116857,26.926,-450.166269,-450.158977,-450.158033,-450.198328,9
130712,C1COc2n1c(=O)[nH]n2,3.5542,62.46,-0.2153,0.0466,0.262,0.10417,25.828,-470.038969,-470.031772,-470.030828,-470.07118,9
130713,C#Cc1cc(=O)[nH]nc1,3.1659,78.35,-0.2451,-0.0816,0.1635,0.090421,27.538,-415.614847,-415.607566,-415.606621,-415.646727,9
130714,C#Cc1cn[nH]c(=O)n1,4.2751,74.27,-0.2641,-0.1022,0.1619,0.078356,26.556,-431.659548,-431.652347,-431.651402,-431.691563,9
130715,c1cc(=O)[nH]ncc1=O,0.5873,72.08,-0.2647,-0.1008,0.164,0.091147,26.235,-452.769326,-452.762209,-452.761264,-452.801507,9
130716,c1c(=O)[nH]ncc(=O)n1,2.3847,65.93,-0.2731,-0.1032,0.1699,0.078583,25.731,-468.814856,-468.807787,-468.806843,-468.846879,9
130717,C#Cc1ccn[nH]c1=O,2.8453,79.28,-0.2371,-0.0819,0.1552,0.090557,27.42,-415.6154,-415.608137,-415.607193,-415.647246,9
130718,c1cc(=O)c(=O)[nH]nc1,4.6958,73.69,-0.2577,-0.101,0.1567,0.091133,26.132,-452.764115,-452.756976,-452.756032,-452.79659,9
130719,c1cn[nH]c(=O)c(=O)n1,4.8303,65.91,-0.2657,-0.1018,0.1639,0.078644,25.576,-468.815267,-468.808216,-468.807272,-468.847153,9
130720,c1n[nH]c(=O)n1C2CC2,2.8012,70.54,-0.2194,0.012,0.2315,0.126289,28.689,-434.088365,-434.080624,-434.07968,-434.12172,9
130721,C#CCn1cn[nH]c1=O,2.4845,68.19,-0.2279,0.0107,0.2386,0.101572,29.023,-432.866334,-432.858256,-432.857312,-432.900027,9
130722,c1n[nH]c(=O)n1CC#N,2.8265,63.47,-0.2444,-0.0074,0.237,0.091147,27.008,-448.970036,-448.962343,-448.961399,-449.003418,9
130723,C#Cc1c(=O)[nH]ncn1,0.9141,75.37,-0.2525,-0.1006,0.1519,0.078533,26.522,-431.657842,-431.650679,-431.649734,-431.689704,9
130724,c1c(=O)c(=O)[nH]ncn1,2.7635,68.33,-0.2656,-0.117,0.1486,0.078562,25.627,-468.805776,-468.798648,-468.797704,-468.83811,9
130725,O=C1NN=NC(=C1)C#C,1.529,74.69,-0.2647,-0.095,0.1698,0.077801,26.755,-431.635958,-431.628773,-431.627829,-431.667814,9
130726,O=C1NN=NC(=C1)C#N,2.6737,67.59,-0.2866,-0.12,0.1666,0.06732,24.783,-447.734831,-447.727987,-447.727043,-447.766506,9
130727,C#Cc1nc(=O)[nH]nn1,2.032,70.19,-0.2688,-0.1162,0.1526,0.065825,25.786,-447.683838,-447.676712,-447.675768,-447.71587,9
130728,C(#N)c1nc(=O)[nH]nn1,3.88,63.1,-0.2945,-0.1434,0.151,0.055236,23.908,-463.779651,-463.772855,-463.771911,-463.81149,9
130729,c1cc(=O)nn[nH]c1=O,2.2046,66.19,-0.2607,-0.1049,0.1558,0.077778,25.975,-468.790703,-468.783571,-468.782627,-468.822827,9
130730,c1c(=O)nn[nH]c(=O)n1,1.832,61.29,-0.2707,-0.1142,0.1565,0.065547,25.214,-484.835376,-484.82833,-484.827386,-484.867461,9
130731,c1c(=O)[nH]nnc(=O)n1,2.4902,60.82,-0.275,-0.1137,0.1612,0.065952,25.041,-484.842697,-484.835776,-484.834832,-484.874415,9
130732,O=C1NN=NC=C1C#C,1.2435,75.27,-0.2582,-0.0992,0.1591,0.07804,26.669,-431.63797,-431.630772,-431.629828,-431.669833,9
130733,O=C1NN=NC=CC1=O,2.4158,69.12,-0.2663,-0.1174,0.1489,0.078037,25.695,-468.781162,-468.773896,-468.772952,-468.814767,9
130734,c1nc(=O)c(=O)[nH]nn1,3.2642,61.59,-0.2798,-0.1175,0.1623,0.06593,25.025,-484.83838,-484.83138,-484.830436,-484.870238,9
130735,C1CC1n2c(=O)[nH]nn2,0.7706,68.1,-0.2419,-0.0254,0.2165,0.114017,27.685,-450.108804,-450.101269,-450.100324,-450.141805,9
130736,C#CCn1c(=O)[nH]nn1,0.2781,65.1,-0.2565,-0.0294,0.2272,0.089116,28.16,-448.883358,-448.875422,-448.874478,-448.91695,9
130737,C(C#N)n1c(=O)[nH]nn1,3.4367,60.42,-0.274,-0.046,0.228,0.078692,26.157,-464.986506,-464.978939,-464.977995,-465.01984,9
130738,c1c2c([nH]n1)oc(=O)o2,2.7423,57.19,-0.2413,-0.0041,0.2372,0.068611,22.906,-488.706636,-488.700579,-488.699634,-488.737236,9
130739,c1c2c(oc(=O)o2)on1,1.9725,54.14,-0.2595,-0.0401,0.2194,0.055234,21.931,-508.551832,-508.545976,-508.545032,-508.582329,9
130740,O=C1OC2=C(O1)N=NO2,2.6687,58.86,-0.2671,-0.1239,0.1432,0.041457,23.845,-524.64723,-524.640346,-524.639402,-524.679222,9
130741,c1nn(c(=O)o1)C2CC2,2.8128,67.52,-0.2346,-0.0065,0.228,0.113736,27.273,-453.962881,-453.955481,-453.954537,-453.995708,9
130742,C#CCn1c(=O)ocn1,2.4569,64.64,-0.2511,-0.0092,0.2419,0.088907,27.685,-452.737795,-452.730007,-452.729063,-452.771252,9
130743,c1nn(c(=O)o1)CC#N,3.5631,59.92,-0.269,-0.0248,0.2442,0.078525,25.665,-468.841463,-468.83404,-468.833096,-468.874683,9
130744,c1c2c([nH]n1)COC2=O,5.1937,64.77,-0.2693,-0.0213,0.248,0.093159,24.066,-452.793891,-452.787571,-452.786627,-452.824746,9
130745,c1c2c(on1)COC2=O,2.2846,61.03,-0.2882,-0.0465,0.2417,0.079658,23.254,-472.640304,-472.634122,-472.633177,-472.671102,9
130746,O=C1OCC2=C1N=NO2,1.3979,65.52,-0.2751,-0.098,0.1771,0.06563,25.354,-488.71958,-488.712337,-488.711393,-488.751908,9
130747,c1c2c([nH]n1)C(=O)OC2,2.8025,65.23,-0.2704,-0.0452,0.2252,0.093338,23.953,-452.793918,-452.787631,-452.786687,-452.824744,9
130748,c1c2c(on1)C(=O)OC2,5.0155,61.61,-0.2898,-0.0719,0.2178,0.079862,23.103,-472.635561,-472.629409,-472.628464,-472.666338,9
130749,C1c2c(onn2)C(=O)O1,3.2731,58.48,-0.3014,-0.0955,0.2058,0.066746,23.192,-488.672198,-488.665902,-488.664958,-488.703071,9
130750,c1cnn2c1COC2=O,5.3933,65.48,-0.2699,-0.036,0.2339,0.092817,23.456,-452.800247,-452.794052,-452.793108,-452.831043,9
130751,c1c2n(nn1)C(=O)OC2,5.6515,61.19,-0.2867,-0.0583,0.2284,0.080441,22.678,-468.828507,-468.822396,-468.821452,-468.859293,9
130752,c1nc2n(n1)C(=O)OC2,3.373,60.51,-0.2954,-0.0512,0.2442,0.081198,22.369,-468.857214,-468.851177,-468.850233,-468.887931,9
130753,C#Cc1ccc(=O)on1,5.1526,74.12,-0.2661,-0.0983,0.1678,0.0764,27.194,-435.452885,-435.445575,-435.444631,-435.484893,9
130754,c1cc(=O)onc1C#N,3.6797,67.67,-0.2963,-0.1218,0.1745,0.065923,25.233,-451.55198,-451.545012,-451.544067,-451.583808,9
130755,C#Cc1cnc(=O)on1,5.3902,70.06,-0.2835,-0.1218,0.1616,0.064336,26.268,-451.497655,-451.490386,-451.489442,-451.530193,9
130756,c1c(noc(=O)n1)C#N,1.8298,63.68,-0.3073,-0.1466,0.1607,0.053769,24.384,-467.594397,-467.587453,-467.586508,-467.626785,9
130757,C#CCc1noc(=O)o1,4.0658,61.69,-0.2889,-0.0222,0.2667,0.075707,27.241,-472.60235,-472.594676,-472.593732,-472.635397,9
130758,C(C#N)c1noc(=O)o1,3.536,56.98,-0.3069,-0.0411,0.2658,0.065306,25.269,-488.704517,-488.697193,-488.696249,-488.737421,9
130759,C#Cc1ncc(=O)on1,3.1307,70.09,-0.2758,-0.1186,0.1572,0.064373,26.289,-451.49344,-451.486226,-451.485282,-451.525514,9
130760,c1c(=O)onc(n1)C#N,2.5835,63.55,-0.2993,-0.1427,0.1566,0.053868,24.355,-467.590926,-467.584059,-467.583114,-467.62279,9
130761,C1CC1c2noc(=O)o2,4.8786,64.48,-0.2738,-0.0191,0.2547,0.101065,26.588,-473.830613,-473.823299,-473.822354,-473.863595,9
130762,O=C1ON=C(O1)C1CN1,3.2901,61.57,-0.2751,-0.0317,0.2434,0.089976,25.569,-489.868284,-489.861233,-489.860289,-489.900496,9
130763,O=C1ON=C(O1)C1CO1,4.0708,56.9,-0.2934,-0.0439,0.2495,0.076918,24.879,-509.742368,-509.735317,-509.734373,-509.774956,9
130764,C1CN1c2noc(=O)o2,5.2921,61.59,-0.2635,-0.0052,0.2582,0.089532,25.58,-489.865905,-489.858821,-489.857877,-489.898167,9
130765,O=C1ON=C2C3CC3N12,6.2563,63.57,-0.2555,-0.02,0.2355,0.090423,24.399,-452.689949,-452.683647,-452.682703,-452.720851,9
130766,C1C=Cc2n1c(=O)on2,6.3472,66.17,-0.2459,-0.0594,0.1865,0.09175,24.137,-452.773113,-452.766794,-452.76585,-452.803993,9
130767,C1C=Cn2c1noc2=O,5.8184,65.68,-0.2411,-0.0341,0.207,0.091179,24.526,-452.769315,-452.762929,-452.761985,-452.800227,9
130768,C1Cc2noc(=O)n2C1,6.3956,66.21,-0.2472,-0.0013,0.246,0.115599,25.892,-453.98047,-453.973598,-453.972654,-454.012055,9
130769,C1Cn2c(noc2=O)N1,7.0446,63.06,-0.2347,0.0252,0.2599,0.104311,25.472,-470.023256,-470.016463,-470.015519,-470.054692,9
130770,C1COc2n1c(=O)on2,6.4656,59.1,-0.2503,0.0183,0.2686,0.091613,24.32,-489.894097,-489.887396,-489.886452,-489.925744,9
130771,C#Cc1cc(=O)onc1,5.4693,74.45,-0.2721,-0.1049,0.1671,0.076469,27.144,-435.455978,-435.448649,-435.447705,-435.488043,9
130772,c1c(cnoc1=O)C#N,1.4531,67.48,-0.297,-0.1306,0.1664,0.06602,25.154,-451.553937,-451.546945,-451.546001,-451.585844,9
130773,C#Cc1cnoc(=O)n1,5.9628,70.16,-0.2831,-0.1264,0.1567,0.064337,26.19,-451.499411,-451.492111,-451.491167,-451.531922,9
130774,c1c(nc(=O)on1)C#N,3.0226,63.25,-0.307,-0.1542,0.1528,0.05368,24.364,-467.593856,-467.586855,-467.58591,-467.626317,9
130775,c1cc(=O)oncc1=O,2.4326,67.37,-0.28,-0.1217,0.1583,0.076674,26.044,-472.606715,-472.599369,-472.598425,-472.640093,9
130776,c1c(=O)ncc(=O)on1,2.7208,60.46,-0.2927,-0.1212,0.1715,0.064365,25.444,-488.657043,-488.649887,-488.648942,-488.689287,9
130777,C#Cc1ccnoc1=O,5.0007,75.11,-0.2627,-0.104,0.1587,0.076589,27.043,-435.455695,-435.44839,-435.447446,-435.487723,9
130778,c1cnoc(=O)c1C#N,5.3364,67.72,-0.2951,-0.1301,0.165,0.066181,25.036,-451.554524,-451.547564,-451.54662,-451.586374,9
130779,c1cc(=O)c(=O)onc1,5.6691,66.08,-0.2734,-0.115,0.1584,0.076277,26.272,-472.601837,-472.594464,-472.59352,-472.634637,9
130780,c1cnoc(=O)c(=O)n1,5.0736,60.21,-0.2816,-0.119,0.1626,0.064465,25.315,-488.656895,-488.649763,-488.648818,-488.688962,9
130781,c1noc(=O)n1C2CC2,5.3591,65.8,-0.2544,-0.0077,0.2467,0.113549,27.303,-453.945325,-453.937907,-453.936963,-453.978143,9
130782,C#CCn1cnoc1=O,5.1304,64.58,-0.2605,-0.0123,0.2482,0.088609,27.759,-452.720868,-452.713041,-452.712097,-452.754521,9
130783,c1noc(=O)n1CC#N,3.5427,59.92,-0.2786,-0.03,0.2486,0.078133,25.799,-468.822682,-468.815226,-468.814282,-468.85602,9
130784,C#Cc1c(=O)oncn1,3.1223,70.81,-0.2746,-0.1244,0.1502,0.064619,26.113,-451.497453,-451.490239,-451.489294,-451.529557,9
130785,c1nc(c(=O)on1)C#N,3.58,63.68,-0.2997,-0.1532,0.1466,0.054026,24.254,-467.59237,-467.585483,-467.584539,-467.624276,9
130786,c1c(=O)c(=O)oncn1,3.517,60.48,-0.2842,-0.13,0.1542,0.064369,25.431,-488.646714,-488.639542,-488.638598,-488.678948,9
130787,O=C1ON=NC(=C1)C#C,4.6706,71.21,-0.2843,-0.1215,0.1628,0.063522,26.845,-451.484108,-451.476729,-451.475785,-451.516286,9
130788,O=C1ON=NC(=C1)C#N,0.9428,64.02,-0.307,-0.1478,0.1592,0.052971,24.934,-467.580085,-467.57303,-467.572086,-467.612097,9
130789,C#Cc1nc(=O)onn1,4.5167,66.63,-0.2908,-0.1429,0.1479,0.051436,25.882,-467.52974,-467.522354,-467.52141,-467.562711,9
130790,C(#N)c1nc(=O)onn1,1.1922,59.5,-0.3173,-0.172,0.1453,0.040766,24.069,-483.621805,-483.614729,-483.613785,-483.654708,9
130791,c1cc(=O)onnc1=O,3.8438,63.23,-0.2864,-0.1318,0.1546,0.062714,26.827,-488.64612,-488.638473,-488.637529,-488.678879,9
130792,c1c(=O)nnoc(=O)n1,3.1119,56.77,-0.2958,-0.1371,0.1587,0.051112,25.438,-504.687062,-504.679791,-504.678846,-504.719427,9
130793,O=C1ON=NC(=O)N=C1,2.4033,53.32,-0.2803,-0.0248,0.2554,0.048642,29.378,-504.798851,-504.788612,-504.787668,-504.839551,9
130794,O=C1ON=NC=C1C#C,4.3477,71.62,-0.2832,-0.1246,0.1586,0.063651,26.859,-451.48546,-451.478049,-451.477104,-451.51765,9
130795,O=C1ON=NC=C1C#N,3.3036,63.97,-0.3088,-0.1515,0.1572,0.05319,24.894,-467.581881,-467.574804,-467.57386,-467.613898,9
130796,c1cnnoc(=O)c1=O,5.2883,63.54,-0.2781,-0.136,0.1421,0.062988,26.55,-488.633435,-488.62585,-488.624906,-488.666233,9
130797,c1nc(=O)c(=O)onn1,4.1048,57.53,-0.2905,-0.1399,0.1507,0.051301,25.505,-504.691147,-504.683836,-504.682892,-504.723371,9
130798,C1CC1n2c(=O)onn2,3.8278,64.44,-0.2689,-0.053,0.2159,0.100838,26.689,-469.966362,-469.95899,-469.958046,-469.999469,9
130799,C#CCn1c(=O)onn1,3.3385,61.58,-0.2883,-0.057,0.2314,0.075986,27.133,-468.740538,-468.73279,-468.731846,-468.774068,9
130800,C(C#N)n1c(=O)onn1,3.1385,56.96,-0.3082,-0.0739,0.2343,0.065509,25.193,-484.841666,-484.834272,-484.833328,-484.874929,9
130801,c1cn[nH]c1C#CC=O,2.377,87.48,-0.2529,-0.0835,0.1694,0.090457,26.996,-415.60785,-415.600039,-415.599095,-415.641425,9
130802,c1cnoc1C#CC=O,1.9841,82.86,-0.2698,-0.0994,0.1704,0.077047,26.056,-435.453836,-435.446159,-435.445215,-435.48746,9
130803,c1c(onn1)C#CC=O,0.7141,77.75,-0.2865,-0.1139,0.1726,0.064601,25.47,-451.492232,-451.484605,-451.483661,-451.525922,9
130804,c1c(cn[nH]1)C#CC=O,3.9264,84.8,-0.2477,-0.0672,0.1805,0.090545,27.004,-415.609233,-415.60143,-415.600486,-415.642815,9
130805,c1c(nn[nH]1)C#CC=O,4.7029,80.19,-0.262,-0.0775,0.1845,0.078171,26.059,-431.641345,-431.633701,-431.632756,-431.674847,9
130806,c1c(con1)C#CC=O,1.3279,79.23,-0.2675,-0.0838,0.1837,0.077093,26.15,-435.454833,-435.44714,-435.446196,-435.488472,9
130807,c1c(nno1)C#CC=O,1.2545,76.19,-0.2763,-0.0915,0.1847,0.064173,25.986,-451.494202,-451.486478,-451.485533,-451.527765,9
130808,c1nc(on1)C#CC=O,1.4675,75.98,-0.2923,-0.1144,0.1778,0.065384,24.953,-451.510531,-451.502957,-451.502013,-451.544436,9
130809,c1c[nH]nc1C#CC=O,6.5167,84.65,-0.2519,-0.0693,0.1826,0.090392,27.017,-415.605959,-415.598159,-415.597215,-415.639591,9
130810,c1[nH]nc(n1)C#CC=O,5.9568,78.91,-0.266,-0.0792,0.1868,0.078753,25.822,-431.663413,-431.655767,-431.654823,-431.697055,9
130811,c1c(n[nH]n1)C#CC=O,3.7914,79.44,-0.2682,-0.0821,0.1861,0.078878,25.756,-431.645433,-431.637805,-431.63686,-431.679036,9
130812,C(=O)C#Cc1n[nH]nn1,3.2337,74.24,-0.2801,-0.094,0.186,0.066432,24.877,-447.67926,-447.671748,-447.670804,-447.712884,9
130813,c1conc1C#CC=O,5.4187,78.18,-0.2764,-0.0904,0.186,0.076978,26.144,-435.450349,-435.442634,-435.441689,-435.48422,9
130814,c1nc(no1)C#CC=O,3.8978,72.86,-0.2835,-0.1006,0.1829,0.065394,24.99,-451.510215,-451.502644,-451.5017,-451.544117,9
130815,c1c(non1)C#CC=O,3.7027,73.92,-0.2878,-0.1067,0.1811,0.064808,25.262,-451.472389,-451.464793,-451.463849,-451.506251,9
130816,C(=O)C#Cc1nnon1,1.5514,69.97,-0.2953,-0.1186,0.1767,0.052174,24.814,-467.512071,-467.504511,-467.503567,-467.545853,9
130817,c1cn[nH]c1C(=O)C=O,0.2403,69.27,-0.2677,-0.114,0.1536,0.090447,26.242,-452.784603,-452.77725,-452.776306,-452.81701,9
130818,c1cnoc1C(=O)C=O,3.4079,65.12,-0.2655,-0.1215,0.144,0.076391,25.833,-472.620175,-472.61262,-472.611675,-472.653507,9
130819,c1c(onn1)C(=O)C=O,0.9108,60.77,-0.2786,-0.1367,0.1419,0.063697,25.439,-488.657603,-488.65004,-488.649096,-488.691024,9
130820,c1c(cn[nH]1)C(=O)C=O,2.9523,67.2,-0.251,-0.096,0.1551,0.090424,26.412,-452.783514,-452.776031,-452.775087,-452.816319,9
130821,c1c(con1)C(=O)C=O,1.2745,62.9,-0.269,-0.113,0.156,0.076938,25.634,-472.630791,-472.623437,-472.622493,-472.663465,9
130822,c1c(nno1)C(=O)C=O,2.4621,60.36,-0.2656,-0.1182,0.1475,0.06348,25.825,-488.662447,-488.654797,-488.653853,-488.695751,9
130823,c1nc(on1)C(=O)C=O,2.873,59.89,-0.278,-0.1364,0.1416,0.064596,24.814,-488.674368,-488.666908,-488.665964,-488.707888,9
130824,c1c[nH]nc1C(=O)C=O,6.9025,67.82,-0.2399,-0.0905,0.1494,0.089937,26.7,-452.776691,-452.769051,-452.768106,-452.809982,9
130825,c1c(n[nH]n1)C(=O)C=O,4.6838,63.14,-0.254,-0.1051,0.149,0.078321,25.488,-468.81465,-468.80716,-468.806216,-468.847911,9
130826,c1conc1C(=O)C=O,4.3721,62.86,-0.259,-0.1115,0.1475,0.076484,25.862,-472.62062,-472.61308,-472.612136,-472.653921,9
130827,c1nc(no1)C(=O)C=O,4.3961,58.35,-0.2666,-0.1204,0.1462,0.064768,24.773,-488.677143,-488.669727,-488.668783,-488.710509,9
130828,c1c(non1)C(=O)C=O,1.3885,58.95,-0.2744,-0.1281,0.1464,0.064207,25.048,-488.641518,-488.634073,-488.633129,-488.674786,9
130829,C(=O)C(=O)c1nnon1,2.2762,55.57,-0.2825,-0.1376,0.1449,0.051293,24.823,-504.677885,-504.670383,-504.669439,-504.711289,9
130830,c1cnn(c1)C(=O)C=O,4.3285,68.68,-0.2663,-0.1006,0.1657,0.089554,26.269,-452.780747,-452.773233,-452.772289,-452.813897,9
130831,c1cn(nn1)C(=O)C=O,2.7854,63.9,-0.2818,-0.1168,0.165,0.07714,25.522,-468.81107,-468.803637,-468.802692,-468.844126,9
130832,c1ncn(n1)C(=O)C=O,2.1333,62.76,-0.28,-0.1159,0.1641,0.077945,25.154,-468.837107,-468.829701,-468.828757,-468.870283,9
130833,c1nncn1C(=O)C=O,2.1533,62.28,-0.2874,-0.1278,0.1596,0.077075,25.6,-468.821128,-468.813518,-468.812574,-468.85567,9
130834,c1nnnn1C(=O)C=O,0.8705,58.72,-0.2971,-0.1331,0.164,0.064892,24.691,-484.847341,-484.839971,-484.839027,-484.880456,9
130835,c1cnn(n1)C(=O)C=O,5.0096,64.92,-0.2739,-0.1096,0.1642,0.077564,25.247,-468.81372,-468.806289,-468.805345,-468.847135,9
130836,c1nnn(n1)C(=O)C=O,2.3548,60.02,-0.2908,-0.1279,0.1628,0.06521,24.474,-484.847043,-484.839702,-484.838758,-484.880267,9
130837,C(=O)C(=O)n1nnnn1,1.7467,55.59,-0.3076,-0.1475,0.1601,0.052048,24.066,-500.862536,-500.855186,-500.854242,-500.895912,9
130838,C#Cc1cn[nH]c1C=O,1.6609,77.99,-0.2497,-0.078,0.1717,0.089929,27.857,-415.612401,-415.604783,-415.603838,-415.644802,9
130839,c1c(c([nH]n1)C=O)C#N,2.4078,71.08,-0.2876,-0.0986,0.189,0.079736,25.632,-431.715141,-431.707907,-431.706963,-431.747382,9
130840,C#Cc1cnoc1C=O,4.5127,73.95,-0.2685,-0.0966,0.1719,0.076253,27.132,-435.45235,-435.444791,-435.443847,-435.484827,9
130841,c1c(c(on1)C=O)C#N,1.5747,67.18,-0.2978,-0.1186,0.1792,0.065891,25.065,-451.552258,-451.54504,-451.544096,-451.584614,9
130842,c1c(c([nH]n1)C=O)C=O,1.4259,71.01,-0.269,-0.098,0.1709,0.090276,26.451,-452.787445,-452.779908,-452.778964,-452.820061,9
130843,c1c(c(on1)C=O)C=O,1.8654,66.89,-0.2863,-0.117,0.1694,0.076475,25.89,-472.626352,-472.618828,-472.617884,-472.659114,9
130844,C(=O)c1c(onn1)C=O,2.6562,63.24,-0.2921,-0.1304,0.1617,0.063453,25.747,-488.66096,-488.653363,-488.652418,-488.693844,9
130845,C#Cc1c([nH]nn1)C=O,2.0015,73.73,-0.2651,-0.0915,0.1737,0.077654,26.83,-431.64351,-431.63605,-431.635106,-431.675855,9
130846,C#Cc1c(onn1)C=O,3.8432,70.3,-0.2797,-0.1118,0.1679,0.063661,26.569,-451.489623,-451.482118,-451.481173,-451.522104,9
130847,C(=O)c1c(nno1)C#N,0.7936,63.44,-0.3123,-0.1346,0.1777,0.053062,24.726,-467.586733,-467.579509,-467.578565,-467.619136,9
130848,C#Cc1c(cn[nH]1)C=O,4.5527,77.68,-0.2531,-0.0635,0.1895,0.089823,27.934,-415.610317,-415.602642,-415.601698,-415.642814,9
130849,C#Cc1c(cno1)C=O,3.0231,74.1,-0.2698,-0.0859,0.1839,0.076405,27.005,-435.455831,-435.448298,-435.447353,-435.488297,9
130850,c1c(c(on1)C#N)C=O,1.1391,67.23,-0.2908,-0.1114,0.1793,0.065874,25.085,-451.551456,-451.544233,-451.543289,-451.583807,9
130851,C#Cc1c(nno1)C=O,5.0554,70.68,-0.2751,-0.0981,0.177,0.063511,26.776,-451.492079,-451.484519,-451.483574,-451.524551,9
130852,C(=O)c1c(onn1)C#N,0.9516,64.01,-0.2963,-0.1254,0.1709,0.052823,25.007,-467.585588,-467.578295,-467.577351,-467.617978,9
130853,c1c(c2n(n1)CC2)C=O,5.619,76.43,-0.245,-0.0365,0.2086,0.114722,26.41,-416.805708,-416.798445,-416.797501,-416.837967,9
130854,C1Cn2c1c(nn2)C=O,7.7467,72.64,-0.2521,-0.0489,0.2032,0.102137,25.766,-432.834032,-432.826871,-432.825927,-432.866143,9
130855,C#Cc1cc([nH]n1)C=O,1.7704,79.37,-0.2486,-0.0734,0.1753,0.089741,27.868,-415.610098,-415.602466,-415.601522,-415.642465,9
130856,c1c([nH]nc1C#N)C=O,3.5754,72.32,-0.2879,-0.091,0.1968,0.0795,25.689,-431.71304,-431.705791,-431.704847,-431.745222,9
130857,C#Cc1cc(on1)C=O,4.5704,74.67,-0.2775,-0.0915,0.186,0.07613,27.108,-435.449352,-435.441779,-435.440835,-435.481822,9
130858,c1c(onc1C#N)C=O,3.6801,68.06,-0.2971,-0.1113,0.1858,0.065706,25.099,-451.548634,-451.541403,-451.540458,-451.580939,9
130859,c1c(=O)cnoc1C=O,1.4204,67.69,-0.2673,-0.1117,0.1556,0.076639,25.867,-472.61467,-472.607459,-472.606515,-472.646877,9
130860,O=CC1=CC(=O)N=NO1,4.4173,61.38,-0.2576,-0.1008,0.1568,0.058038,31.741,-488.740299,-488.729261,-488.728317,-488.782842,9
130861,c1c(cn[nH]c1=O)C=O,0.3387,70.34,-0.2569,-0.1048,0.152,0.09076,26.181,-452.791665,-452.784513,-452.783569,-452.82368,9
130862,O=CC1=CC(=O)NN=N1,1.926,66.46,-0.269,-0.114,0.1551,0.077897,25.569,-468.809266,-468.802132,-468.801188,-468.841427,9
130863,c1c(cnoc1=O)C=O,3.1292,66.28,-0.2799,-0.1269,0.1531,0.076735,25.869,-472.631788,-472.624567,-472.623622,-472.66401,9
130864,O=CC1=CC(=O)ON=N1,2.2822,61.95,-0.291,-0.144,0.147,0.063687,25.726,-488.660385,-488.653065,-488.652121,-488.692766,9
130865,c1c([nH]nc1C=O)C=O,3.4332,72.13,-0.2623,-0.0829,0.1794,0.090044,26.449,-452.785574,-452.778034,-452.777089,-452.818197,9
130866,c1c(noc1C=O)C=O,4.9971,67.23,-0.2816,-0.1052,0.1764,0.076143,25.956,-472.621412,-472.613818,-472.612874,-472.654337,9
130867,c1cn[nH]c(=O)c1C=O,5.0247,71.36,-0.2507,-0.1027,0.1479,0.090648,26.098,-452.787928,-452.780761,-452.779816,-452.820064,9
130868,c1cnoc(=O)c1C=O,3.1805,65.8,-0.2755,-0.1275,0.1479,0.076935,25.774,-472.6328,-472.625594,-472.62465,-472.664994,9
130869,c1c(c(=O)[nH]nn1)C=O,2.5694,66.57,-0.2608,-0.1189,0.1418,0.078152,25.401,-468.809816,-468.802691,-468.801747,-468.841976,9
130870,c1c(c(=O)onn1)C=O,1.5836,61.48,-0.2846,-0.1468,0.1378,0.063924,25.667,-488.659917,-488.652555,-488.65161,-488.692378,9
130871,C#Cc1c(c[nH]n1)C=O,2.4449,75.74,-0.2518,-0.0523,0.1996,0.08985,27.913,-415.608651,-415.601023,-415.600078,-415.641065,9
130872,c1c(c(n[nH]1)C#N)C=O,5.3669,69.41,-0.2704,-0.0719,0.1985,0.079538,25.787,-431.710761,-431.703489,-431.702545,-431.743041,9
130873,c1c(c(n[nH]1)C=O)C=O,3.3822,69.31,-0.2616,-0.0758,0.1858,0.09003,26.615,-452.781144,-452.773538,-452.772594,-452.813914,9
130874,C#Cc1c(con1)C=O,1.3288,70.68,-0.2692,-0.0706,0.1986,0.076384,27.074,-435.452064,-435.444514,-435.44357,-435.484547,9
130875,c1c(c(no1)C#N)C=O,2.5833,64.75,-0.2878,-0.0893,0.1985,0.06593,25.085,-451.550555,-451.543335,-451.542391,-451.582905,9
130876,c1c(c(no1)C=O)C=O,1.9477,64.17,-0.2804,-0.0944,0.186,0.076305,26.002,-472.621677,-472.614046,-472.613102,-472.654763,9
130877,c1c(=O)c(con1)C=O,1.5614,65.27,-0.2617,-0.0943,0.1674,0.07707,25.765,-472.620561,-472.613362,-472.612418,-472.652712,9
130878,O=CC1=CON=NC1=O,1.0154,60.58,-0.2695,-0.0796,0.1899,0.058832,31.232,-488.751552,-488.740619,-488.739675,-488.793928,9
130879,C#Cc1nc(on1)C=O,2.8279,69.17,-0.2884,-0.1072,0.1812,0.064439,26.042,-451.507611,-451.500179,-451.499235,-451.540025,9
130880,C(=O)c1nc(no1)C#N,2.3602,62.69,-0.3132,-0.1277,0.1855,0.053933,24.102,-467.60435,-467.597251,-467.596307,-467.636594,9
130881,c1c(=O)nc(on1)C=O,3.462,61.12,-0.2753,-0.1195,0.1558,0.0645,25.107,-488.667674,-488.660408,-488.659464,-488.7004,9
130882,O=CC1=NC(=O)N=NO1,0.5273,54.97,-0.2811,-0.1128,0.1682,0.047839,30.107,-504.830174,-504.819423,-504.818479,-504.872319,9
130883,c1c(nc(=O)[nH]n1)C=O,2.124,65.48,-0.268,-0.1233,0.1447,0.078678,25.34,-468.837321,-468.830226,-468.829281,-468.869489,9
130884,C(=O)c1nc(=O)[nH]nn1,1.791,61.17,-0.2725,-0.1345,0.1379,0.065906,24.713,-484.857662,-484.850551,-484.849607,-484.890098,9
130885,c1c(nc(=O)on1)C=O,2.8542,61.29,-0.2856,-0.1474,0.1382,0.064557,25.078,-488.675631,-488.668411,-488.667467,-488.708366,9
130886,C(=O)c1nc(=O)onn1,3.0962,57.11,-0.2947,-0.1657,0.129,0.051273,24.98,-504.699518,-504.692049,-504.691104,-504.733668,9
130887,C(=O)c1nc(on1)C=O,3.0484,61.64,-0.2905,-0.1197,0.1708,0.064515,24.947,-488.68135,-488.673903,-488.672959,-488.714156,9
130888,c1nc(c(=O)[nH]n1)C=O,3.2459,66.52,-0.256,-0.1251,0.1308,0.078619,25.387,-468.829668,-468.822514,-468.82157,-468.861952,9
130889,c1nc(c(=O)on1)C=O,4.0505,62.26,-0.2712,-0.1452,0.126,0.06456,25.096,-488.668283,-488.661062,-488.660118,-488.701049,9
130890,c1c2n(nc1C=O)CC2,6.3478,77.67,-0.2421,-0.0426,0.1995,0.114435,26.499,-416.801647,-416.794424,-416.79348,-416.833704,9
130891,C1Cn2c1nc(n2)C=O,6.3628,72.5,-0.2523,-0.0556,0.1966,0.102758,25.492,-432.858883,-432.851776,-432.850832,-432.890931,9
130892,C(=O)c1nnc(o1)C=O,4.5738,64.59,-0.2951,-0.124,0.171,0.064291,24.995,-488.689638,-488.682188,-488.681244,-488.722377,9
130893,C#Cc1cc(n[nH]1)C=O,5.0159,79.35,-0.2513,-0.055,0.1963,0.089532,27.991,-415.605698,-415.597996,-415.597052,-415.638202,9
130894,c1c(n[nH]c1C#N)C=O,0.9757,72.47,-0.2701,-0.0741,0.196,0.079198,25.887,-431.706184,-431.698839,-431.697895,-431.738541,9
130895,c1cc(=O)[nH]nc1C=O,2.4966,72.56,-0.2582,-0.0948,0.1634,0.090566,26.202,-452.789357,-452.782205,-452.78126,-452.821373,9
130896,c1c(=O)[nH]nc(n1)C=O,1.2579,68.17,-0.2696,-0.1081,0.1615,0.078538,25.406,-468.833263,-468.826196,-468.825252,-468.865278,9
130897,c1c(n[nH]c(=O)n1)C=O,1.3133,68.22,-0.2723,-0.1163,0.1561,0.078596,25.269,-468.834275,-468.827196,-468.826252,-468.866446,9
130898,C#Cc1c[nH]nc1C=O,5.1614,76.04,-0.247,-0.0561,0.1909,0.089606,28.096,-415.605104,-415.597422,-415.596478,-415.637582,9
130899,c1c(c(n[nH]1)C=O)C#N,5.6617,69.68,-0.2679,-0.0747,0.1932,0.079394,25.872,-431.708571,-431.701267,-431.700323,-431.740915,9
130900,C#Cc1c(n[nH]n1)C=O,2.8793,71.71,-0.2631,-0.0707,0.1924,0.07807,26.737,-431.642723,-431.635257,-431.634313,-431.675105,9
130901,C(=O)c1c(n[nH]n1)C#N,3.591,65.42,-0.2823,-0.0905,0.1917,0.067632,24.708,-447.742608,-447.735475,-447.734531,-447.774873,9
130902,C(=O)c1c(n[nH]n1)C=O,1.3411,65.05,-0.2746,-0.0914,0.1832,0.07816,25.526,-468.814228,-468.806748,-468.805804,-468.847042,9
130903,C#Cc1cc(no1)C=O,5.0839,75.0,-0.2674,-0.0833,0.1841,0.075973,27.188,-435.447899,-435.440258,-435.439314,-435.480523,9
130904,c1c(noc1C#N)C=O,3.2874,68.0,-0.2906,-0.1049,0.1857,0.065514,25.201,-451.545136,-451.537827,-451.536883,-451.577623,9
130905,C#Cc1nc(no1)C=O,4.2947,69.35,-0.2816,-0.0941,0.1875,0.064402,26.03,-451.507796,-451.500339,-451.499394,-451.540282,9
130906,C(=O)c1nc(on1)C#N,1.1203,62.82,-0.2995,-0.1183,0.1812,0.053781,24.179,-467.601404,-467.594259,-467.593315,-467.633736,9
130907,c1cc(=O)onc1C=O,5.1728,66.85,-0.2844,-0.118,0.1665,0.076343,26.088,-472.625383,-472.618071,-472.617127,-472.657839,9
130908,c1c(=O)onc(n1)C=O,3.3238,62.34,-0.2861,-0.1346,0.1515,0.064408,25.215,-488.66871,-488.661496,-488.660552,-488.701191,9
130909,c1c(noc(=O)n1)C=O,4.0083,62.57,-0.2901,-0.1409,0.1492,0.064256,25.228,-488.668641,-488.661349,-488.660405,-488.701681,9
130910,C#Cc1conc1C=O,4.7286,70.84,-0.2653,-0.082,0.1833,0.076095,27.29,-435.447615,-435.439988,-435.439044,-435.480249,9
130911,c1c(c(no1)C=O)C#N,2.8978,64.8,-0.2895,-0.1003,0.1892,0.065759,25.183,-451.54853,-451.541254,-451.54031,-451.58105,9
130912,c1conc(c1=O)C=O,4.2927,64.93,-0.2555,-0.1048,0.1507,0.076682,25.981,-472.611342,-472.604009,-472.603064,-472.643993,9
130913,c1nc(=O)c(no1)C=O,2.6681,59.89,-0.2701,-0.1211,0.149,0.064792,25.026,-488.668374,-488.66108,-488.660135,-488.701448,9
130914,C#Cc1c(non1)C=O,4.0515,66.8,-0.2859,-0.1008,0.1851,0.063961,26.276,-451.467315,-451.459846,-451.458902,-451.499874,9
130915,C(=O)c1c(non1)C#N,0.1406,60.96,-0.3049,-0.1213,0.1836,0.053361,24.396,-467.563485,-467.556318,-467.555374,-467.595943,9
130916,C(=O)c1c(non1)C=O,2.3183,60.16,-0.2966,-0.1144,0.1822,0.063785,25.282,-488.635856,-488.628271,-488.627327,-488.669114,9
130917,c1c(=O)c(non1)C=O,2.4505,61.98,-0.269,-0.1204,0.1487,0.063845,25.51,-488.616665,-488.609377,-488.608433,-488.649243,9
130918,O=CC1=NON=NC1=O,3.3166,60.35,-0.2474,-0.1086,0.1387,0.045528,31.233,-504.72313,-504.71211,-504.711165,-504.764621,9
130919,O=CC1CC2=CC=NN12,1.8488,72.5,-0.245,-0.0462,0.1988,0.113723,26.604,-416.792907,-416.785497,-416.784553,-416.826019,9
130920,O=CC1CC2=CN=NN12,6.2438,68.94,-0.2599,-0.0542,0.2057,0.101748,25.582,-432.82429,-432.817126,-432.816182,-432.856803,9
130921,O=CC1CC2=NC=NN12,1.9857,67.68,-0.2615,-0.0562,0.2053,0.10212,25.508,-432.850342,-432.843092,-432.842148,-432.883287,9
130922,O=CC1CN2N=CC=C12,3.0433,72.87,-0.2426,-0.0409,0.2017,0.114158,26.378,-416.7936,-416.786294,-416.78535,-416.826317,9
130923,O=CC1CN2N=CN=C12,2.7325,68.02,-0.2588,-0.0495,0.2093,0.102627,25.256,-432.851248,-432.844087,-432.843143,-432.883902,9
130924,O=CC1CN2N=NC=C12,4.5865,68.78,-0.2607,-0.0519,0.2088,0.101997,25.511,-432.826872,-432.819723,-432.818779,-432.859356,9
130925,c1c(nncn1)CC=O,1.9074,71.09,-0.2476,-0.0848,0.1628,0.101121,26.606,-432.880263,-432.872643,-432.871698,-432.913895,9
130926,c1c(ncnn1)CC=O,1.9668,71.4,-0.2465,-0.0841,0.1625,0.101139,26.579,-432.881124,-432.873516,-432.872572,-432.914664,9
130927,c1c(nnnn1)CC=O,3.199,67.91,-0.2652,-0.1028,0.1625,0.087387,26.556,-448.87361,-448.865862,-448.864918,-448.907418,9
130928,c1cnnc(n1)CC=O,3.406,71.3,-0.2473,-0.0831,0.1643,0.100953,26.661,-432.881702,-432.874077,-432.873133,-432.915311,9
130929,c1nc(nnn1)CC=O,2.028,67.27,-0.2655,-0.1027,0.1628,0.088292,26.153,-448.905961,-448.898306,-448.897361,-448.93963,9
130930,C(C=O)c1[nH]c(=O)[nH]n1,1.8278,64.44,-0.2335,-0.0364,0.1971,0.101116,28.806,-470.055158,-470.046908,-470.045964,-470.089385,9
130931,C(C=O)c1[nH]c(=O)on1,4.4366,60.79,-0.2682,-0.0479,0.2202,0.088156,27.581,-489.909746,-489.901758,-489.900814,-489.943888,9
130932,C(C=O)c1noc(=O)o1,2.471,57.21,-0.2847,-0.0555,0.2291,0.075505,26.216,-509.7811,-509.773371,-509.772427,-509.815077,9
130933,c1cn[nH]c1CCC=O,1.7274,75.99,-0.24,-0.0321,0.2078,0.136782,30.055,-418.038256,-418.029633,-418.028688,-418.073707,9
130934,c1cnoc1CCC=O,2.3915,72.92,-0.2551,-0.0345,0.2206,0.123569,29.04,-437.89153,-437.883118,-437.882173,-437.926607,9
130935,c1c([nH]nn1)CCC=O,2.646,72.04,-0.2573,-0.0397,0.2176,0.12468,29.027,-434.073659,-434.065203,-434.064259,-434.108907,9
130936,c1c(onn1)CCC=O,2.2995,69.43,-0.2657,-0.0493,0.2164,0.110974,28.633,-453.932547,-453.924144,-453.9232,-453.967578,9
130937,c1c(cn[nH]1)CCC=O,2.2966,75.54,-0.2387,-0.0231,0.2156,0.136786,30.074,-418.036597,-418.027981,-418.027037,-418.072029,9
130938,c1c(nn[nH]1)CCC=O,4.4922,72.12,-0.2474,-0.0228,0.2246,0.124649,29.075,-434.076011,-434.06759,-434.066646,-434.111173,9
130939,c1c(con1)CCC=O,1.653,71.67,-0.2554,-0.0327,0.2227,0.123598,29.022,-437.885832,-437.877407,-437.876463,-437.921007,9
130940,c1c(nno1)CCC=O,2.3679,68.52,-0.2589,-0.0473,0.2116,0.111071,28.536,-453.930404,-453.922054,-453.921109,-453.965391,9
130941,c1nc([nH]n1)CCC=O,2.2467,71.57,-0.2557,-0.0307,0.225,0.12543,28.739,-434.103184,-434.094806,-434.093862,-434.138354,9
130942,c1nc(on1)CCC=O,1.4794,67.81,-0.2639,-0.0379,0.2259,0.111995,27.899,-453.956318,-453.948044,-453.9471,-453.991536,9
130943,c1c[nH]nc1CCC=O,4.2291,75.77,-0.2412,-0.0187,0.2225,0.136686,30.15,-418.040045,-418.031424,-418.03048,-418.075639,9
130944,c1[nH]nc(n1)CCC=O,4.9167,71.62,-0.2464,-0.0191,0.2273,0.125324,28.835,-434.103898,-434.095553,-434.094609,-434.138731,9
130945,c1c(n[nH]n1)CCC=O,2.4396,71.55,-0.2512,-0.0272,0.224,0.125288,28.813,-434.08113,-434.072685,-434.071741,-434.116886,9
130946,c1conc1CCC=O,2.1393,71.8,-0.2572,-0.0299,0.2274,0.123604,29.07,-437.889917,-437.881522,-437.880578,-437.924945,9
130947,c1nc(no1)CCC=O,2.9422,67.78,-0.2588,-0.0337,0.2251,0.112145,27.886,-453.955357,-453.947169,-453.946225,-453.990024,9
130948,c1c(non1)CCC=O,1.256,68.01,-0.2666,-0.0523,0.2143,0.111486,28.157,-453.913118,-453.90482,-453.903876,-453.948253,9
130949,C(Cc1nnon1)C=O,1.5578,64.77,-0.269,-0.0791,0.1899,0.099029,27.552,-469.957729,-469.949526,-469.948582,-469.992624,9
130950,c1cnn(c1)CCC=O,2.0946,76.37,-0.2447,-0.0322,0.2126,0.136657,29.528,-418.033833,-418.025371,-418.024427,-418.069014,9
130951,c1cn(nn1)CCC=O,2.462,71.95,-0.2627,-0.0425,0.2202,0.124504,28.62,-434.069251,-434.060867,-434.059923,-434.104685,9
130952,c1ncn(n1)CCC=O,1.5013,71.55,-0.2634,-0.0397,0.2237,0.12539,28.231,-434.095188,-434.086918,-434.085974,-434.13009,9
130953,c1nncn1CCC=O,4.2191,70.82,-0.2566,-0.0498,0.2069,0.1246,28.655,-434.081241,-434.072818,-434.071874,-434.116635,9
130954,c1nnnn1CCC=O,3.6121,67.61,-0.2755,-0.0508,0.2247,0.112528,27.648,-450.10965,-450.101399,-450.100455,-450.144871,9
130955,c1cnn(n1)CCC=O,2.2215,72.52,-0.2574,-0.0366,0.2209,0.125111,28.307,-434.076954,-434.068628,-434.067683,-434.112433,9
130956,c1nnn(n1)CCC=O,2.4862,68.34,-0.2705,-0.0466,0.2239,0.113024,27.371,-450.115465,-450.107301,-450.106356,-450.150428,9
130957,C(Cn1nnnn1)C=O,3.2371,64.45,-0.2812,-0.0612,0.22,0.100145,26.774,-466.135388,-466.127242,-466.126298,-466.17074,9
130958,c1n[nH]c(=O)n1CC=O,1.7813,63.73,-0.2365,-0.0476,0.1889,0.101224,28.044,-470.04594,-470.037865,-470.03692,-470.079961,9
130959,c1noc(=O)n1CC=O,2.9229,60.16,-0.2674,-0.0605,0.2068,0.088231,26.83,-489.899427,-489.891594,-489.89065,-489.933393,9
130960,c1[nH]c(=O)n(n1)CC=O,4.4741,64.24,-0.233,-0.034,0.199,0.101168,28.02,-470.048259,-470.040215,-470.039271,-470.082244,9
130961,c1nn(c(=O)o1)CC=O,2.4734,60.31,-0.2552,-0.0461,0.2091,0.088533,26.726,-489.918443,-489.910619,-489.909675,-489.952402,9
130962,C(C=O)n1c(=O)[nH]nn1,2.1788,60.87,-0.2611,-0.0498,0.2112,0.088733,27.198,-486.064048,-486.05608,-486.055136,-486.098135,9
130963,C(C=O)n1c(=O)onn1,1.0885,57.39,-0.2838,-0.0705,0.2134,0.075538,26.242,-505.920205,-505.912402,-505.911458,-505.95427,9
130964,c1[nH]c(=NCC=O)[nH]n1,4.459,70.57,-0.2069,-0.0149,0.1919,0.111989,30.035,-450.134159,-450.12524,-450.124296,-450.169979,9
130965,c1[nH]c(=NCC=O)on1,5.9776,67.18,-0.2355,-0.018,0.2175,0.099358,28.649,-469.99127,-469.982804,-469.98186,-470.027132,9
130966,C(C=O)N=c1[nH]nn[nH]1,1.8072,66.94,-0.2306,-0.0311,0.1995,0.099676,29.147,-466.150764,-466.142069,-466.141125,-466.186319,9
130967,c1noc(=NCC=O)o1,4.1987,62.97,-0.2525,-0.0291,0.2234,0.087017,27.101,-489.859789,-489.85169,-489.850746,-489.895167,9
130968,C(C=O)N=c1onno1,1.6334,59.93,-0.2617,-0.0813,0.1804,0.074111,26.638,-505.863256,-505.855236,-505.854292,-505.898023,9
130969,c1cn[nH]c1NCC=O,1.1906,72.75,-0.2214,-0.0396,0.1818,0.125183,29.812,-434.07604,-434.06751,-434.066566,-434.111253,9
130970,c1cnoc1NCC=O,5.3907,69.36,-0.2201,-0.0327,0.1874,0.111878,29.254,-453.935703,-453.927393,-453.926448,-453.970071,9
130971,c1c([nH]nn1)NCC=O,3.6457,69.08,-0.2302,-0.0487,0.1815,0.112867,29.064,-450.112138,-450.103759,-450.102815,-450.146645,9
130972,c1c(onn1)NCC=O,3.9462,67.96,-0.2312,-0.0466,0.1845,0.098419,29.713,-469.979536,-469.970712,-469.969768,-470.015303,9
130973,c1c(cn[nH]1)NCC=O,4.9157,71.61,-0.2024,-0.0289,0.1735,0.125326,29.976,-434.073415,-434.065066,-434.064122,-434.107698,9
130974,c1c(nn[nH]1)NCC=O,1.6931,67.82,-0.2169,-0.0387,0.1782,0.113281,28.868,-450.117656,-450.10949,-450.108545,-450.151826,9
130975,c1c(con1)NCC=O,4.3652,67.58,-0.2251,-0.0421,0.183,0.112251,28.751,-453.92414,-453.916033,-453.915089,-453.958214,9
130976,c1c(nno1)NCC=O,3.4855,64.22,-0.2347,-0.0504,0.1843,0.099797,28.136,-469.970326,-469.962248,-469.961304,-470.00457,9
130977,c1nc(on1)NCC=O,2.2184,65.38,-0.243,-0.0467,0.1963,0.100594,27.99,-470.006548,-469.998319,-469.997375,-470.041699,9
130978,c1c[nH]nc1NCC=O,2.3805,71.71,-0.2046,-0.0273,0.1773,0.125246,30.075,-434.082847,-434.074471,-434.073527,-434.117113,9
130979,c1[nH]nc(n1)NCC=O,3.2124,67.59,-0.2182,-0.0181,0.2001,0.113927,28.807,-450.15056,-450.142399,-450.141454,-450.184556,9
130980,c1c(n[nH]n1)NCC=O,2.8672,67.62,-0.2212,-0.0368,0.1843,0.113805,28.793,-450.122973,-450.114771,-450.113827,-450.157203,9
130981,C(C=O)Nc1n[nH]nn1,4.4927,64.25,-0.2362,-0.0329,0.2033,0.101687,27.84,-466.166486,-466.158429,-466.157484,-466.200632,9
130982,c1conc1NCC=O,1.3147,67.88,-0.2319,-0.0409,0.191,0.112224,28.892,-453.933567,-453.925384,-453.92444,-453.967853,9
130983,c1nc(no1)NCC=O,3.7033,63.84,-0.241,-0.0311,0.2099,0.100655,27.942,-470.003151,-469.995029,-469.994084,-470.037516,9
130984,c1c(non1)NCC=O,4.108,64.22,-0.2488,-0.0544,0.1944,0.100087,28.013,-469.955702,-469.947613,-469.946669,-469.990063,9
130985,C(C=O)Nc1nnon1,3.7124,60.84,-0.2572,-0.0696,0.1876,0.087519,27.58,-486.003857,-485.99571,-485.994766,-486.038472,9
130986,c1cn[nH]c1OCC=O,2.2065,67.77,-0.2274,-0.045,0.1824,0.112722,28.741,-453.953006,-453.944897,-453.943952,-453.987091,9
130987,c1cnoc1OCC=O,2.5605,65.72,-0.2425,-0.0472,0.1953,0.099129,27.826,-473.807774,-473.799575,-473.798631,-473.842525,9
130988,c1c(onn1)OCC=O,2.2525,63.02,-0.2568,-0.0541,0.2026,0.085744,28.16,-489.848761,-489.84018,-489.839236,-489.884058,9
130989,c1c(cn[nH]1)OCC=O,3.0382,68.5,-0.223,-0.036,0.187,0.112418,28.829,-453.947856,-453.939544,-453.9386,-453.982407,9
130990,c1c(nn[nH]1)OCC=O,4.9831,65.05,-0.2389,-0.0342,0.2047,0.100298,27.78,-469.991417,-469.983255,-469.982311,-470.026093,9
130991,c1c(con1)OCC=O,1.0311,64.59,-0.2483,-0.047,0.2014,0.09924,27.729,-473.796718,-473.788635,-473.787691,-473.830986,9
130992,c1c(nno1)OCC=O,2.7632,61.57,-0.2574,-0.0543,0.2031,0.086707,27.119,-489.842221,-489.834109,-489.833165,-489.877075,9
130993,c1nc(on1)OCC=O,0.4855,60.85,-0.2775,-0.0542,0.2232,0.087918,26.494,-489.873426,-489.865468,-489.864524,-489.907867,9
130994,c1c[nH]nc1OCC=O,4.3913,68.54,-0.2299,-0.0277,0.2022,0.11231,28.99,-453.959364,-453.951021,-453.950076,-453.993898,9
130995,c1[nH]nc(n1)OCC=O,4.6352,64.12,-0.2491,-0.0327,0.2164,0.101132,27.483,-470.022393,-470.014336,-470.013392,-470.056647,9
130996,c1c(n[nH]n1)OCC=O,1.8432,64.37,-0.2474,-0.0373,0.2101,0.100877,27.681,-469.997999,-469.989841,-469.988897,-470.032462,9
130997,C(C=O)Oc1n[nH]nn1,3.0675,60.66,-0.2718,-0.0447,0.2271,0.088925,26.436,-486.037496,-486.029558,-486.028614,-486.071932,9
130998,c1conc1OCC=O,3.5511,64.8,-0.2657,-0.0383,0.2275,0.099401,27.677,-473.80891,-473.800853,-473.799909,-473.843226,9
130999,c1nc(no1)OCC=O,2.3639,60.43,-0.2742,-0.0438,0.2304,0.088089,26.372,-489.87331,-489.865455,-489.864511,-489.907444,9
131000,c1c(non1)OCC=O,2.3575,61.06,-0.2792,-0.0504,0.2288,0.087214,26.81,-489.829834,-489.821882,-489.820938,-489.864122,9
131001,C(C=O)Oc1nnon1,0.7926,57.43,-0.2859,-0.08,0.2059,0.074963,26.033,-505.872536,-505.864693,-505.863748,-505.906721,9
131002,C#Cc1cnn(c1)C=O,3.8275,79.64,-0.2487,-0.0616,0.1871,0.089282,27.673,-415.610042,-415.602475,-415.601531,-415.642359,9
131003,c1c(cn(n1)C=O)C#N,2.3336,72.45,-0.2872,-0.0814,0.2057,0.079069,25.476,-431.713294,-431.706107,-431.705163,-431.745443,9
131004,c1c(cn(n1)C=O)C=O,3.9485,72.09,-0.268,-0.0792,0.1888,0.089676,26.233,-452.787421,-452.779951,-452.779007,-452.819967,9
131005,c1c(nnn1C=O)C=O,6.1667,67.51,-0.2726,-0.0935,0.1791,0.076813,25.715,-468.812862,-468.805384,-468.80444,-468.845519,9
131006,C#Cc1cn(nn1)C=O,5.0764,74.96,-0.2603,-0.0806,0.1797,0.076706,26.932,-431.638776,-431.631272,-431.630327,-431.671106,9
131007,c1c(nnn1C=O)C#N,5.0014,67.93,-0.3011,-0.1004,0.2007,0.066301,24.884,-447.739546,-447.732386,-447.731442,-447.771725,9
131008,C#Cc1ccn(n1)C=O,4.3057,79.7,-0.2547,-0.0627,0.192,0.089186,27.638,-415.608259,-415.600741,-415.599797,-415.640551,9
131009,c1cn(nc1C#N)C=O,6.4052,72.26,-0.2939,-0.0841,0.2098,0.078859,25.554,-431.710197,-431.703033,-431.702089,-431.742325,9
131010,c1cn(ncc1=O)C=O,3.853,73.94,-0.2504,-0.0818,0.1686,0.09039,25.98,-452.781403,-452.774346,-452.773402,-452.813274,9
131011,c1cn(nnc1=O)C=O,6.007,69.51,-0.2543,-0.0992,0.1551,0.07702,25.864,-468.800481,-468.793278,-468.792333,-468.832826,9
131012,c1cn(nc1C=O)C=O,6.4197,71.33,-0.2641,-0.0856,0.1784,0.089318,26.38,-452.781674,-452.774194,-452.77325,-452.814299,9
131013,C#Cc1ncn(n1)C=O,2.5816,74.4,-0.2673,-0.0761,0.1911,0.077589,26.465,-431.664356,-431.656974,-431.65603,-431.696626,9
131014,c1nc(nn1C=O)C#N,5.8863,67.11,-0.3089,-0.0982,0.2107,0.067174,24.453,-447.763841,-447.756803,-447.755859,-447.795938,9
131015,c1c(=O)ncn(n1)C=O,2.992,68.26,-0.2644,-0.0927,0.1716,0.078514,25.009,-468.834575,-468.827578,-468.826633,-468.866695,9
131016,c1nc(=O)nnn1C=O,4.9059,63.55,-0.2698,-0.1107,0.1591,0.065116,24.907,-484.852568,-484.845504,-484.84456,-484.884765,9
131017,c1nc(nn1C=O)C=O,3.8811,66.38,-0.2732,-0.0948,0.1783,0.077897,25.217,-468.84081,-468.833483,-468.832539,-468.873335,9
131018,C#Cc1cnn(n1)C=O,3.2509,75.91,-0.2689,-0.0794,0.1895,0.077618,26.435,-431.649257,-431.641898,-431.640953,-431.681438,9
131019,c1c(nn(n1)C=O)C#N,0.9738,68.7,-0.3095,-0.1011,0.2084,0.06717,24.428,-447.749157,-447.742135,-447.741191,-447.781189,9
131020,c1c(=O)cnn(n1)C=O,1.7315,70.66,-0.2591,-0.0988,0.1602,0.078147,25.191,-468.808901,-468.80194,-468.800996,-468.840739,9
131021,c1c(=O)nnn(n1)C=O,4.0389,65.79,-0.2612,-0.1143,0.147,0.065,24.888,-484.826645,-484.819559,-484.818615,-484.859132,9
131022,c1c(nn(n1)C=O)C=O,1.8463,67.58,-0.2779,-0.1006,0.1773,0.07775,25.217,-468.822203,-468.814869,-468.813925,-468.854746,9
131023,C#Cc1ccnn1C=O,4.2938,77.68,-0.2546,-0.0669,0.1878,0.089416,27.539,-415.609949,-415.602437,-415.601493,-415.642178,9
131024,c1cnn(c1C#N)C=O,3.1918,71.34,-0.2903,-0.0892,0.201,0.079037,25.461,-431.709996,-431.70283,-431.701886,-431.742093,9
131025,c1cnn(c1C=O)C=O,1.4255,71.06,-0.2797,-0.0956,0.184,0.089559,26.329,-452.782056,-452.77454,-452.773596,-452.814666,9
131026,c1cc(=O)n(nc1)C=O,4.5194,69.75,-0.262,-0.096,0.166,0.090388,25.946,-452.792816,-452.785729,-452.784785,-452.824748,9
131027,c1cnn(c(=O)n1)C=O,3.6649,65.63,-0.2722,-0.1172,0.155,0.078257,25.046,-468.838188,-468.831137,-468.830193,-468.870529,9
131028,C#Cc1ncnn1C=O,3.2136,72.31,-0.276,-0.0831,0.193,0.077824,26.346,-431.66614,-431.658781,-431.657837,-431.698338,9
131029,c1nc(n(n1)C=O)C#N,1.0761,66.13,-0.3115,-0.1072,0.2044,0.067271,24.412,-447.762843,-447.755807,-447.754863,-447.794901,9
131030,c1nc(n(n1)C=O)C=O,1.2003,66.01,-0.2911,-0.1114,0.1796,0.077695,25.341,-468.834103,-468.826668,-468.825723,-468.866831,9
131031,c1c(=O)n(ncn1)C=O,2.1042,65.46,-0.2671,-0.1168,0.1502,0.078427,25.08,-468.835571,-468.828569,-468.827625,-468.867518,9
131032,C#Cc1nnn(n1)C=O,3.3855,70.84,-0.285,-0.0984,0.1865,0.065042,25.702,-447.680421,-447.673112,-447.672168,-447.712623,9
131033,C(=O)n1nc(nn1)C#N,3.0328,63.84,-0.3281,-0.1205,0.2077,0.054467,23.804,-463.777381,-463.770387,-463.769443,-463.809437,9
131034,C(=O)n1nnc(=O)nn1,2.7965,60.37,-0.2725,-0.1294,0.1432,0.052223,24.33,-500.84478,-500.837856,-500.836912,-500.876675,9
131035,C(=O)c1nnn(n1)C=O,3.9824,62.89,-0.2882,-0.1132,0.175,0.065125,24.623,-484.854546,-484.847236,-484.846292,-484.887085,9
131036,C#Cc1cnnn1C=O,5.3475,72.9,-0.2702,-0.0862,0.184,0.07696,26.782,-431.640184,-431.632725,-431.631781,-431.672471,9
131037,c1c(n(nn1)C=O)C#N,1.7947,66.65,-0.3056,-0.1089,0.1966,0.066487,24.775,-447.738081,-447.73095,-447.730006,-447.77025,9
131038,c1c(n(nn1)C=O)C=O,2.841,66.02,-0.2931,-0.1122,0.1809,0.076967,25.662,-468.810814,-468.803306,-468.802362,-468.843556,9
131039,O=CN1N=NC=CC1=O,3.6118,65.34,-0.2763,-0.1148,0.1614,0.077534,25.48,-468.811793,-468.804672,-468.803728,-468.843874,9
131040,c1nc(=O)n(nn1)C=O,1.4888,60.81,-0.2819,-0.1364,0.1456,0.065546,24.558,-484.860407,-484.853314,-484.85237,-484.892916,9
131041,c1c(nncn1)NC=O,5.3322,70.65,-0.2381,-0.0787,0.1594,0.090603,25.797,-448.948743,-448.941413,-448.940469,-448.982247,9
131042,c1c(ncnn1)NC=O,4.3899,70.29,-0.2411,-0.0741,0.1671,0.090961,25.621,-448.954458,-448.947215,-448.946271,-448.987175,9
131043,c1c(nnnn1)NC=O,6.9342,66.8,-0.2565,-0.0933,0.1632,0.077094,25.603,-464.944882,-464.937496,-464.936552,-464.977922,9
131044,c1cnnc(n1)NC=O,5.1705,70.88,-0.2394,-0.0781,0.1614,0.090935,25.536,-448.956573,-448.949382,-448.948438,-448.989248,9
131045,c1nc(nnn1)NC=O,5.5158,66.25,-0.2591,-0.0952,0.1639,0.078437,24.903,-464.98328,-464.976099,-464.975154,-465.015919,9
131046,C(=O)Nc1[nH]c(=O)[nH]n1,4.8013,63.66,-0.2195,-0.0289,0.1906,0.091417,27.523,-486.134759,-486.127139,-486.126195,-486.167326,9
131047,C(=O)Nc1[nH]c(=O)on1,7.3727,59.3,-0.2549,-0.0367,0.2182,0.077405,27.149,-505.974315,-505.966484,-505.96554,-506.008383,9
131048,C(=O)Nc1noc(=O)o1,5.326,55.7,-0.2778,-0.0488,0.229,0.065279,25.366,-525.849804,-525.842493,-525.841548,-525.882541,9
131049,c1cn[nH]c1CNC=O,4.9893,71.2,-0.2376,0.0057,0.2434,0.127361,28.753,-434.114925,-434.107016,-434.106072,-434.147991,9
131050,c1cnoc1CNC=O,0.7199,68.65,-0.2611,-0.0224,0.2387,0.113596,28.059,-453.962142,-453.954064,-453.95312,-453.997295,9
131051,c1c([nH]nn1)CNC=O,6.4259,67.17,-0.2558,-0.006,0.2498,0.115223,27.739,-450.151026,-450.143267,-450.142323,-450.183983,9
131052,c1c(onn1)CNC=O,4.0872,64.22,-0.2705,-0.0437,0.2267,0.100983,27.709,-470.002698,-469.994639,-469.993695,-470.037468,9
131053,c1c(cn[nH]1)CNC=O,1.7338,70.57,-0.2384,0.0168,0.2552,0.127075,29.04,-434.109703,-434.10158,-434.100636,-434.143626,9
131054,c1c(nn[nH]1)CNC=O,1.3702,66.88,-0.2533,-0.0029,0.2505,0.114885,28.075,-450.149246,-450.141301,-450.140357,-450.182973,9
131055,c1c(con1)CNC=O,4.463,66.64,-0.2574,-0.0157,0.2417,0.11374,28.108,-453.958245,-453.950259,-453.949315,-453.992145,9
131056,c1c(nno1)CNC=O,3.3556,63.3,-0.2672,-0.0417,0.2255,0.101165,27.654,-470.003211,-469.995288,-469.994343,-470.036964,9
131057,c1nc([nH]n1)CNC=O,4.069,66.48,-0.2584,-0.0025,0.2559,0.115991,27.475,-450.179558,-450.171858,-450.170914,-450.212464,9
131058,c1nc(on1)CNC=O,2.8971,64.34,-0.2635,-0.0406,0.2229,0.101683,27.088,-470.02734,-470.019314,-470.018369,-470.062864,9
131059,c1c[nH]nc1CNC=O,3.5425,71.26,-0.2454,0.0181,0.2635,0.12689,29.167,-434.112577,-434.104408,-434.103463,-434.146879,9
131060,c1[nH]nc(n1)CNC=O,6.3863,67.98,-0.2441,-0.009,0.2351,0.115163,27.873,-450.175363,-450.167289,-450.166345,-450.210308,9
131061,c1c(n[nH]n1)CNC=O,3.494,66.85,-0.2579,-0.0067,0.2512,0.115438,27.912,-450.153378,-450.145398,-450.144454,-450.187391,9
131062,c1conc1CNC=O,1.6729,67.24,-0.2629,-0.0138,0.249,0.113764,28.113,-453.96267,-453.954723,-453.953779,-453.996478,9
131063,c1nc(no1)CNC=O,4.4925,64.09,-0.2601,-0.0394,0.2206,0.10204,26.95,-470.025218,-470.017342,-470.016398,-470.05978,9
131064,c1c(non1)CNC=O,4.0223,63.3,-0.275,-0.0466,0.2283,0.101609,27.26,-469.986304,-469.978472,-469.977528,-470.019968,9
131065,C(c1nnon1)NC=O,3.0365,60.82,-0.2726,-0.0824,0.1902,0.088955,26.615,-486.026908,-486.019042,-486.018098,-486.061594,9
131066,c1c(nncn1)OC=O,2.3991,65.0,-0.2595,-0.0939,0.1656,0.077966,24.745,-468.826824,-468.819733,-468.818788,-468.859226,9
131067,c1c(ncnn1)OC=O,1.1327,64.93,-0.2581,-0.0882,0.1698,0.077966,24.732,-468.830745,-468.823556,-468.822611,-468.863633,9
131068,c1c(nnnn1)OC=O,1.9133,61.38,-0.2777,-0.1098,0.1679,0.06422,24.682,-484.820684,-484.813418,-484.812474,-484.853544,9
131069,c1cnnc(n1)OC=O,4.4797,65.21,-0.2609,-0.0942,0.1667,0.07796,24.654,-468.829822,-468.822755,-468.821811,-468.86223,9
131070,c1nc(nnn1)OC=O,1.7747,60.86,-0.2776,-0.1118,0.1658,0.065302,24.13,-484.854466,-484.847317,-484.846373,-484.887252,9
131071,C(=O)Oc1[nH]c(=O)[nH]n1,0.761,58.51,-0.2395,-0.0345,0.205,0.077826,27.091,-505.99714,-505.989342,-505.988398,-506.030283,9
131072,C(=O)Oc1[nH]c(=O)on1,2.4558,55.04,-0.2741,-0.0514,0.2227,0.06497,25.744,-525.850558,-525.843093,-525.842149,-525.883503,9
131073,C(=O)Oc1noc(=O)o1,1.6205,51.59,-0.3012,-0.0625,0.2387,0.05241,24.309,-545.71885,-545.711675,-545.710731,-545.751586,9
131074,c1cn[nH]c1COC=O,3.575,68.38,-0.2532,-0.0086,0.2446,0.11396,27.916,-453.980276,-453.972225,-453.971281,-454.015053,9
131075,c1cnoc1COC=O,4.8105,65.74,-0.2765,-0.0376,0.2389,0.100689,26.982,-473.829921,-473.822048,-473.821104,-473.864315,9
131076,c1c([nH]nn1)COC=O,5.2732,64.59,-0.27,-0.022,0.248,0.101568,27.052,-470.011853,-470.003899,-470.002955,-470.046684,9
131077,c1c(onn1)COC=O,2.6012,61.7,-0.2877,-0.0541,0.2336,0.087803,26.754,-489.87055,-489.862648,-489.861704,-489.904877,9
131078,c1c(cn[nH]1)COC=O,2.5035,67.65,-0.2538,0.0033,0.2571,0.114062,27.903,-453.979184,-453.971114,-453.97017,-454.014472,9
131079,c1c(nn[nH]1)COC=O,2.248,64.09,-0.2701,-0.015,0.2551,0.101739,26.986,-470.017076,-470.009164,-470.00822,-470.05206,9
131080,c1c(con1)COC=O,3.198,64.19,-0.2736,-0.0242,0.2494,0.100752,26.922,-473.826887,-473.819011,-473.818067,-473.861452,9
131081,c1c(nno1)COC=O,1.2658,60.82,-0.2891,-0.0534,0.2356,0.088074,26.477,-489.869795,-489.861939,-489.860994,-489.904498,9
131082,c1nc([nH]n1)COC=O,1.7844,63.89,-0.2732,-0.0158,0.2574,0.102507,26.659,-470.043713,-470.035875,-470.034931,-470.07825,9
131083,c1nc(on1)COC=O,3.148,60.73,-0.2928,-0.0503,0.2424,0.089124,25.849,-489.892023,-489.884244,-489.8833,-489.927891,9
131084,c1c[nH]nc1COC=O,5.06,69.16,-0.2591,0.0035,0.2626,0.113851,28.036,-453.981502,-453.973437,-453.972493,-454.016361,9
131085,c1[nH]nc(n1)COC=O,5.8753,64.16,-0.2712,-0.0101,0.2611,0.102606,26.719,-470.043921,-470.036134,-470.03519,-470.078008,9
131086,c1c(n[nH]n1)COC=O,3.9428,64.16,-0.2768,-0.0234,0.2534,0.102464,26.727,-470.021943,-470.014041,-470.013097,-470.057061,9
131087,c1conc1COC=O,3.0171,65.18,-0.2792,-0.0271,0.2521,0.100587,27.041,-473.829622,-473.821718,-473.820774,-473.864234,9
131088,c1nc(no1)COC=O,3.6174,60.38,-0.2864,-0.0459,0.2404,0.089304,25.816,-489.893293,-489.885648,-489.884704,-489.927244,9
131089,c1c(non1)COC=O,2.7796,61.41,-0.3006,-0.0606,0.24,0.088369,26.177,-489.851765,-489.84394,-489.842996,-489.886548,9
131090,C(c1nnon1)OC=O,3.5218,57.8,-0.2994,-0.0902,0.2092,0.076045,25.55,-505.894145,-505.886474,-505.88553,-505.928348,9
131091,[O-]C(=O)C1=NNC(=[NH2+])N1,8.5067,63.61,-0.1937,0.0133,0.207,0.087825,31.108,-486.074351,-486.065048,-486.064104,-486.110452,9
131092,OC(C#C)C1=CC=NN1,2.2105,72.21,-0.2432,0.0023,0.2455,0.113282,30.317,-416.781761,-416.773569,-416.772625,-416.815127,9
131093,OC(C#C)C1=CC=NO1,2.0812,69.55,-0.2641,-0.0268,0.2373,0.099853,29.481,-436.63048,-436.622334,-436.62139,-436.664017,9
131094,OC(C#C)C1=CN=NN1,4.1409,68.51,-0.2617,-0.0123,0.2494,0.101008,29.365,-432.816188,-432.808079,-432.807135,-432.849713,9
131095,OC(C#C)C1=CN=NO1,2.8585,66.09,-0.2798,-0.0513,0.2284,0.087218,29.088,-452.671102,-452.66295,-452.662006,-452.704661,9
131096,OC(C#C)C1=CNN=C1,1.5555,71.71,-0.2446,0.0116,0.2562,0.113171,30.497,-416.779618,-416.771342,-416.770398,-416.813252,9
131097,OC(C#C)C1=CNN=N1,3.6505,68.27,-0.2602,-0.005,0.2552,0.100734,29.676,-432.815592,-432.807385,-432.806441,-432.849294,9
131098,OC(C#C)C1=CON=C1,2.3885,67.76,-0.2657,-0.0189,0.2467,0.099929,29.452,-436.628352,-436.620253,-436.619308,-436.661855,9
131099,OC(C#C)C1=CON=N1,3.0537,64.71,-0.2784,-0.044,0.2344,0.087131,29.137,-452.669888,-452.66173,-452.660786,-452.70351900000003,9
131100,OC(C#C)C1=NC=NO1,1.3561,64.81,-0.2888,-0.0413,0.2475,0.088296,28.36,-452.693741,-452.685723,-452.684778,-452.72732,9
131101,OC(C#C)C1=NNC=C1,3.6437,72.68,-0.251,0.0063,0.2573,0.112851,30.743,-416.780867,-416.772493,-416.771549,-416.814538,9
131102,OC(C#C)C1=NNN=C1,1.3341,67.92,-0.2705,-0.0102,0.2602,0.101489,29.335,-432.820936,-432.812809,-432.811864,-432.85468,9
131103,OC(C#C)C1=NOC=C1,1.8213,68.55,-0.2689,-0.0167,0.2522,0.099671,29.625,-436.629026,-436.620884,-436.61994,-436.662701,9
131104,OC(C#C)C1=NOC=N1,1.9645,63.94,-0.2817,-0.037,0.2446,0.088302,28.387,-452.69303,-452.685044,-452.6841,-452.726471,9
131105,OC(C#C)C1=NON=C1,2.6371,64.64,-0.288,-0.0505,0.2375,0.087592,28.667,-452.652512,-452.644499,-452.643555,-452.686126,9
131106,OC(C#C)C1=NON=N1,2.1331,61.03,-0.2957,-0.0808,0.2149,0.075179,28.02,-468.69491,-468.686926,-468.685982,-468.728573,9
131107,OC(C#N)C1=CC=NN1,1.9139,67.48,-0.2615,-0.0202,0.2413,0.102799,28.36,-432.885974,-432.87809,-432.877146,-432.919354,9
131108,OC(C#N)C1=CC=NO1,4.0505,64.54,-0.2856,-0.0465,0.2391,0.089392,27.503,-452.734193,-452.72639,-452.725445,-452.767616,9
131109,OC(C#N)C1=CN=NN1,3.4659,63.63,-0.2807,-0.0367,0.244,0.090583,27.375,-448.919456,-448.911708,-448.910764,-448.952776,9
131110,OC(C#N)C1=CN=NO1,3.0064,61.15,-0.302,-0.0708,0.2312,0.076708,27.162,-468.773297,-468.765491,-468.764547,-468.806677,9
131111,OC(C#N)C1=CNN=C1,5.0325,66.93,-0.2618,-0.0093,0.2525,0.102796,28.408,-432.885644,-432.877702,-432.876758,-432.919603,9
131112,OC(C#N)C1=CNN=N1,5.9512,63.54,-0.2853,-0.0301,0.2552,0.090755,27.259,-448.922927,-448.915233,-448.914289,-448.956473,9
131113,OC(C#N)C1=CON=C1,2.7148,62.97,-0.2832,-0.0369,0.2463,0.089496,27.442,-452.732424,-452.724665,-452.723721,-452.765902,9
131114,OC(C#N)C1=CON=N1,3.7991,60.38,-0.3024,-0.0665,0.2359,0.07694,26.946,-468.774159,-468.766433,-468.765488,-468.807579,9
131115,OC(C#N)C1=NC=NO1,2.4536,59.87,-0.3166,-0.062,0.2547,0.077837,26.383,-468.795687,-468.78803,-468.787086,-468.829092,9
131116,OC(C#N)C1=NNC=C1,6.1086,67.04,-0.2707,-0.0073,0.2634,0.102731,28.475,-432.889131,-432.881224,-432.88028,-432.922705,9
131117,OC(C#N)C1=NOC=C1,4.0698,63.27,-0.2916,-0.039,0.2527,0.089401,27.531,-452.735399,-452.727626,-452.726682,-452.768733,9
131118,OC(C#N)C1=NOC=N1,3.6443,59.02,-0.3199,-0.0548,0.2651,0.077887,26.38,-468.796947,-468.789323,-468.788379,-468.830171,9
131119,OC(C#N)C1=NON=C1,2.1413,59.6,-0.3265,-0.0723,0.2542,0.077186,26.673,-468.755719,-468.748037,-468.747093,-468.789125,9
131120,OC(C#N)C1=NON=N1,2.1822,56.18,-0.3375,-0.0989,0.2386,0.064708,26.06,-484.796442,-484.788811,-484.787867,-484.829954,9
131121,OC(C=O)C1=CC=NN1,2.3233,68.26,-0.244,-0.0522,0.1918,0.113697,28.493,-453.96813,-453.960297,-453.959353,-454.001453,9
131122,OC(C=O)C1=CC=NO1,3.912,64.9,-0.2688,-0.0538,0.215,0.100056,27.849,-473.814843,-473.806992,-473.806048,-473.848423,9
131123,OC(C=O)C1=CN=NN1,3.5867,64.17,-0.2619,-0.0625,0.1993,0.101453,27.539,-470.002622,-469.994905,-469.993961,-470.035958,9
131124,OC(C=O)C1=CN=NO1,3.6857,61.32,-0.2844,-0.0664,0.2181,0.087467,27.409,-489.854925,-489.84709,-489.846146,-489.888495,9
131125,OC(C=O)C1=CNN=C1,4.0041,67.94,-0.2457,-0.0398,0.2059,0.113363,28.829,-453.964822,-453.956798,-453.955854,-453.998837,9
131126,OC(C=O)C1=CNN=N1,2.8431,63.77,-0.2567,-0.0426,0.2141,0.101405,27.738,-470.0046,-469.996858,-469.995914,-470.037848,9
131127,OC(C=O)C1=CON=C1,2.0632,63.69,-0.2627,-0.0527,0.21,0.100217,27.747,-473.813445,-473.805663,-473.804719,-473.846902,9
131128,OC(C=O)C1=CON=N1,1.4685,60.28,-0.2736,-0.0574,0.2162,0.087708,27.241,-489.857366,-489.84966,-489.848716,-489.890626,9
131129,OC(C=O)C1=NC=NO1,2.3519,60.33,-0.2883,-0.0679,0.2204,0.088556,26.694,-489.878429,-489.870742,-489.869798,-489.912207,9
131130,OC(C=O)C1=NNC=C1,3.4807,67.77,-0.2483,-0.0352,0.2131,0.113404,28.852,-453.968827,-453.960881,-453.959937,-454.002421,9
131131,OC(C=O)C1=NNN=C1,2.0763,63.58,-0.264,-0.0463,0.2177,0.101964,27.552,-470.008953,-470.001198,-470.000254,-470.042388,9
131132,OC(C=O)C1=NOC=C1,1.4109,63.78,-0.2731,-0.0516,0.2215,0.100179,27.804,-473.817377,-473.809603,-473.808658,-473.850963,9
131133,OC(C=O)C1=NOC=N1,3.1047,59.64,-0.2836,-0.0566,0.227,0.088517,26.776,-489.877455,-489.869809,-489.868865,-489.91075,9
131134,OC(C=O)C1=NON=C1,1.8287,60.05,-0.2908,-0.0668,0.224,0.08804,26.907,-489.840058,-489.832414,-489.83147,-489.873495,9
131135,OC(C=O)C1=NON=N1,2.0017,56.66,-0.2989,-0.0857,0.2132,0.075413,26.387,-505.878967,-505.871329,-505.870385,-505.912484,9
131136,c1cn[nH]c1C2(CC2)O,2.2508,74.98,-0.2268,0.0183,0.2451,0.137473,30.522,-418.008197,-418.000297,-417.999352,-418.041058,9
131137,c1cnoc1C2(CC2)O,2.5309,72.26,-0.242,-0.011,0.231,0.124303,29.474,-437.863271,-437.855564,-437.85462,-437.895772,9
131138,c1c([nH]nn1)C2(CC2)O,4.5898,70.77,-0.2436,0.0015,0.2451,0.125524,29.271,-434.046649,-434.038962,-434.038018,-434.079379,9
131139,c1c(onn1)C2(CC2)O,3.7667,68.99,-0.2575,-0.0377,0.2198,0.111637,29.15,-453.905317,-453.897601,-453.896656,-453.937793,9
131140,c1c(cn[nH]1)C2(CC2)O,1.7362,74.24,-0.2236,0.0222,0.2459,0.137572,30.476,-418.007608,-417.999738,-417.998794,-418.04036,9
131141,c1c(nn[nH]1)C2(CC2)O,3.511,71.04,-0.2367,-0.0013,0.2354,0.125399,29.498,-434.047802,-434.040088,-434.039144,-434.080341,9
131142,c1c(con1)C2(CC2)O,3.0053,70.09,-0.248,-0.014,0.2341,0.124289,29.418,-437.856712,-437.848951,-437.848007,-437.889894,9
131143,c1c(nno1)C2(CC2)O,3.1036,67.46,-0.2536,-0.0399,0.2137,0.111841,28.885,-453.902116,-453.894476,-453.893531,-453.934638,9
131144,c1nc(on1)C2(CC2)O,0.9588,67.94,-0.2556,-0.0301,0.2256,0.112632,28.474,-453.928634,-453.920956,-453.920012,-453.961205,9
131145,c1c[nH]nc1C2(CC2)O,2.6181,74.71,-0.2264,0.0199,0.2463,0.137442,30.585,-418.011094,-418.003204,-418.00226,-418.043838,9
131146,c1c(n[nH]n1)C2(CC2)O,1.3062,70.5,-0.243,-0.0061,0.2369,0.126045,29.251,-434.052611,-434.04491,-434.043966,-434.08526,9
131147,c1conc1C2(CC2)O,2.1091,70.78,-0.2547,-0.0123,0.2425,0.124284,29.475,-437.861159,-437.853446,-437.852502,-437.893954,9
131148,c1nc(no1)C2(CC2)O,1.7114,66.62,-0.2514,-0.0327,0.2187,0.112791,28.336,-453.925567,-453.917998,-453.917054,-453.958141,9
131149,c1c(non1)C2(CC2)O,3.2654,66.96,-0.2725,-0.0457,0.2268,0.112209,28.526,-453.8853,-453.877718,-453.876774,-453.918011,9
131150,C1CC1(c2nnon2)O,2.3252,63.5,-0.2731,-0.0754,0.1978,0.099702,27.952,-469.927896,-469.920335,-469.91939,-469.960611,9
131151,OC12CC1N1N=CC=C21,1.9128,71.48,-0.2352,-0.007,0.2282,0.114562,26.655,-416.748065,-416.741421,-416.740477,-416.778883,9
131152,OC12CC1N1N=CN=C21,2.7396,66.45,-0.2532,-0.024,0.2293,0.102989,25.524,-432.805544,-432.799055,-432.79811,-432.83628,9
131153,OC12CC1N1N=NC=C21,4.2778,67.52,-0.246,-0.0209,0.2252,0.102287,25.886,-432.780383,-432.773803,-432.772859,-432.811255,9
131154,c1c(c([nH]n1)O)C2CC2,2.7591,73.88,-0.2113,0.0401,0.2515,0.138065,30.376,-418.011326,-418.003342,-418.002398,-418.044205,9
131155,c1c(c([nH]n1)O)N2CC2,2.0107,71.85,-0.2072,0.0362,0.2435,0.126205,29.336,-434.04376,-434.035981,-434.035037,-434.0766,9
131156,C#CCc1c(cn[nH]1)O,3.794,72.64,-0.2081,0.0165,0.2246,0.112759,30.986,-416.785547,-416.777218,-416.776274,-416.81898,9
131157,C#CCc1c(nn[nH]1)O,3.1289,69.15,-0.226,0.0006,0.2266,0.100931,29.705,-432.830702,-432.822513,-432.821569,-432.86492,9
131158,c1c(c([nH]n1)CC#N)O,3.7805,67.96,-0.2254,0.0089,0.2343,0.102179,29.164,-432.892303,-432.884054,-432.883109,-432.926661,9
131159,c1c(c([nH]n1)CC=O)O,2.5705,69.45,-0.2197,-0.0304,0.1893,0.112491,30.101,-453.964775,-453.956157,-453.955213,-453.999661,9
131160,C(C=O)c1c(nn[nH]1)O,1.8986,65.73,-0.2356,-0.0415,0.1942,0.100853,28.625,-470.008899,-470.000691,-469.999747,-470.043578,9
131161,C1CN1c2c([nH]nn2)O,2.7956,68.69,-0.2221,0.0074,0.2294,0.114201,28.276,-450.084711,-450.077136,-450.076192,-450.117376,9
131162,c1c(c([nH]n1)O)NC=N,4.6683,72.02,-0.1964,0.021,0.2174,0.114416,30.57,-450.13311,-450.124698,-450.123754,-450.166532,9
131163,C(=N)Nc1c([nH]nn1)O,3.8459,67.98,-0.1992,-0.0031,0.1961,0.103393,27.415,-466.19612,-466.188871,-466.187927,-466.228206,9
131164,[O-]C1=C(NC=[NH2+])NN=C1,8.1905,92.77,-0.1571,-0.0486,0.1085,0.113725,30.683,-450.095624,-450.08727,-450.086326,-450.128935,9
131165,C(=N)Nc1c(nn[nH]1)O,5.2634,69.29,-0.2036,-0.0092,0.1943,0.103178,28.85,-466.184789,-466.176975,-466.176031,-466.217318,9
131166,C(=N)Nc1c(nno1)O,5.4163,68.12,-0.2145,-0.0353,0.1792,0.088711,28.916,-486.028333,-486.020114,-486.01917,-486.062146,9
131167,C(=O)Nc1c(nn[nH]1)O,4.4036,64.58,-0.2198,-0.0255,0.1942,0.090893,27.629,-486.083867,-486.076269,-486.075325,-486.116314,9
131168,c1c(c([nH]n1)C2CC2)O,1.462,76.35,-0.1993,0.0232,0.2226,0.137377,30.967,-418.006674,-417.998295,-417.997351,-418.0405,9
131169,OC1=C(NN=C1)C1CO1,3.4865,68.76,-0.2147,0.0078,0.2225,0.113499,28.973,-453.927208,-453.919196,-453.918252,-453.960439,9
131170,c1c(c([nH]n1)N2CC2)O,4.1518,72.91,-0.2038,0.0189,0.2227,0.125821,29.723,-434.03783,-434.029906,-434.028962,-434.070837,9
131171,OC1=C(NN=C1)OC=N,5.1454,67.31,-0.2,-0.0198,0.1802,0.102609,28.0,-470.010311,-470.00273,-470.001786,-470.043994,9
131172,c1c(c([nH]n1)OC=O)O,0.2936,61.8,-0.2327,-0.0246,0.2081,0.089045,28.372,-489.90027,-489.892188,-489.891244,-489.933889,9
131173,C1CC1c2c(nn[nH]2)O,3.548,72.76,-0.2144,-0.0014,0.213,0.125858,29.437,-434.052101,-434.044225,-434.043281,-434.085341,9
131174,OC1=C(NN=N1)C1CN1,1.9677,68.67,-0.2214,-0.0082,0.2131,0.115002,28.211,-450.092505,-450.084885,-450.08394,-450.125457,9
131175,OC1=C(NN=N1)C1CO1,2.8679,65.16,-0.2289,-0.0116,0.2173,0.102123,27.39,-469.974044,-469.966559,-469.965615,-470.006641,9
131176,C1CN1c2c(nn[nH]2)O,3.1875,68.35,-0.2211,0.0021,0.2232,0.114252,28.281,-450.084148,-450.076532,-450.075588,-450.117277,9
131177,OC1=C(O)C(=N)C=NN1,1.8988,71.41,-0.1934,-0.0311,0.1623,0.102781,29.284,-470.017985,-470.010417,-470.009473,-470.049723,9
131178,C(=O)c1c(c([nH]n1)O)O,5.0791,64.19,-0.2256,-0.0503,0.1754,0.088673,29.656,-489.89379,-489.885408,-489.884464,-489.926947,9
131179,OC1=C(OC=N)C=NN1,3.6787,66.65,-0.2034,-0.0104,0.193,0.102879,27.369,-470.019606,-470.012282,-470.011338,-470.052365,9
131180,OC1=C(OC=N)N=NN1,2.7794,64.03,-0.2285,-0.0083,0.2202,0.089693,28.091,-486.04293,-486.03496,-486.034015,-486.076479,9
131181,OC1=C(OC=N)ON=N1,0.8327,63.5,-0.2366,-0.0509,0.1857,0.075601,27.799,-505.894994,-505.886902,-505.885957,-505.929179,9
131182,c1c(c([nH]n1)O)OC=O,2.6374,61.64,-0.2329,-0.0109,0.2219,0.089448,28.087,-489.906268,-489.898327,-489.897383,-489.939645,9
131183,C(=O)Oc1c([nH]nn1)O,4.5263,58.86,-0.2432,-0.0153,0.2278,0.077344,27.093,-505.944233,-505.936483,-505.935538,-505.97737,9
131184,C(=O)Oc1c(nno1)O,1.9669,57.14,-0.2537,-0.0598,0.1939,0.06341,26.64,-525.794711,-525.7869,-525.785956,-525.828344,9
131185,C1CC1c2c(nno2)O,3.0306,70.69,-0.2281,-0.0362,0.1919,0.11239,28.751,-453.909617,-453.901838,-453.900894,-453.942533,9
131186,C1CN1c2c(nno2)O,3.8597,67.02,-0.2166,-0.0299,0.1867,0.100433,27.994,-469.940018,-469.932292,-469.931348,-469.973024,9
131187,OC1=C2C3CC3N2N=C1,3.8369,71.95,-0.2111,-0.0024,0.2087,0.114726,26.686,-416.74519,-416.738465,-416.737521,-416.776183,9
131188,OC1=C2C3CC3N2N=N1,3.6711,68.45,-0.2246,-0.0173,0.2074,0.102827,25.59,-432.787216,-432.780723,-432.779779,-432.818102,9
131189,C1C=Cc2c1n[nH]c2O,2.4799,74.44,-0.1963,0.0051,0.2014,0.115269,27.959,-416.829585,-416.822452,-416.821508,-416.86085,9
131190,c1c(c2n(n1)CC=C2)O,3.6544,75.99,-0.1996,-0.0245,0.175,0.115286,27.117,-416.825289,-416.818253,-416.817308,-416.856691,9
131191,C1C=Cc2n1nnc2O,3.4359,71.92,-0.2122,-0.0363,0.1759,0.103856,25.654,-432.870334,-432.863771,-432.862827,-432.901209,9
131192,c1c(c2n(n1)C=CC2)O,1.3567,75.44,-0.2014,-0.0124,0.189,0.115236,27.135,-416.825634,-416.818706,-416.817762,-416.856823,9
131193,C1C=Cn2c1c(nn2)O,3.6372,70.97,-0.2205,-0.033,0.1875,0.103634,25.72,-432.868734,-432.862191,-432.861247,-432.899574,9
131194,C1Cc2c(n[nH]c2O)C1,2.7835,74.49,-0.2094,0.0373,0.2468,0.139331,29.367,-418.035671,-418.028087,-418.027143,-418.067545,9
131195,c1c(c2n(n1)CCC2)O,4.1408,75.18,-0.2025,0.0309,0.2334,0.139448,28.567,-418.032339,-418.024824,-418.02388,-418.064364,9
131196,C1Cc2c(nnn2C1)O,3.9398,71.18,-0.2179,0.0072,0.2251,0.128004,27.17,-434.07791,-434.070837,-434.069893,-434.109466,9
131197,C1CNc2c1c([nH]n2)O,3.0843,71.18,-0.1896,0.0493,0.2389,0.127807,29.157,-434.077057,-434.069411,-434.068467,-434.10897,9
131198,C1COc2c1c([nH]n2)O,4.3489,66.91,-0.2084,0.0426,0.251,0.115194,28.076,-453.952735,-453.945177,-453.944233,-453.984841,9
131199,[O-]C1=C2C[NH2+]CC2=NO1,13.2123,71.95,-0.1642,-0.0195,0.1447,0.115955,26.575,-453.885937,-453.878999,-453.878055,-453.917504,9
131200,C1CNc2c1n[nH]c2O,2.2001,70.99,-0.1941,0.0348,0.2288,0.128023,28.8,-434.068669,-434.061231,-434.060286,-434.100358,9
131201,c1c(c2n(n1)CCN2)O,4.0832,71.52,-0.1972,0.0322,0.2294,0.128035,28.011,-434.066879,-434.059482,-434.058538,-434.098812,9
131202,C1Cn2c(c(nn2)O)N1,4.4228,68.08,-0.1966,0.011,0.2076,0.116313,26.923,-450.110906,-450.103854,-450.10291,-450.142376,9
131203,c1c2c(c([nH]1)O)[nH]nn2,5.1891,67.67,-0.1923,-0.0189,0.1734,0.09173,26.864,-448.910085,-448.90311,-448.902166,-448.941196,9
131204,C1COc2c1n[nH]c2O,1.6255,67.36,-0.194,0.0314,0.2253,0.114938,28.279,-453.943298,-453.935726,-453.934782,-453.975349,9
131205,c1c(c2n(n1)CCO2)O,3.8584,67.74,-0.1969,0.0299,0.2268,0.115094,27.322,-453.940904,-453.933443,-453.932499,-453.973169,9
131206,C1COc2n1nnc2O,3.9209,64.16,-0.2093,0.003,0.2123,0.103452,26.043,-469.981847,-469.974855,-469.973911,-470.013444,9
131207,C1Oc2c([nH]nc2O1)O,3.1406,60.04,-0.2062,0.0321,0.2383,0.090937,26.749,-489.85752,-489.85028,-489.849336,-489.889188,9
131208,OC1=CC(=N)C(O)=NN1,5.2636,71.2,-0.2037,-0.0246,0.1791,0.102485,29.77,-470.014421,-470.006721,-470.005776,-470.046366,9
131209,OC1=CC(=N)NN=C1O,4.1928,70.43,-0.1998,-0.0412,0.1587,0.102482,29.724,-470.022291,-470.014658,-470.013714,-470.054195,9
131210,c1c(n[nH]c1O)C2CC2,2.5528,75.49,-0.212,0.043,0.255,0.137447,30.932,-418.014313,-418.006173,-418.005228,-418.047356,9
131211,OC1=CC(=NN1)C1CN1,3.8709,72.01,-0.2151,0.0265,0.2416,0.126614,29.692,-434.056138,-434.048188,-434.047244,-434.089127,9
131212,OC1=CC(=NN1)C1CO1,3.514,68.15,-0.2233,0.0203,0.2435,0.113584,28.99,-453.933365,-453.925473,-453.924529,-453.966609,9
131213,c1c([nH]nc1N2CC2)O,2.4131,72.33,-0.2049,0.0461,0.251,0.125696,30.019,-434.049824,-434.041806,-434.040862,-434.082723,9
131214,c1c(c(n[nH]c1=O)O)O,4.6742,64.58,-0.227,-0.0505,0.1764,0.090749,28.232,-489.930846,-489.92354,-489.922596,-489.962484,9
131215,C#CCc1cc([nH]n1)O,2.7058,72.53,-0.2206,0.0332,0.2538,0.11238,31.438,-416.791952,-416.783441,-416.782497,-416.8258,9
131216,c1c(n[nH]c1O)CC#N,4.4162,67.76,-0.2341,0.0165,0.2507,0.102216,29.224,-432.900828,-432.892731,-432.891787,-432.934485,9
131217,c1c(n[nH]c1O)CC=O,3.6588,68.77,-0.2279,-0.0203,0.2076,0.112419,30.152,-453.9723,-453.963813,-453.962869,-454.006808,9
131218,c1c([nH]nc1NC=N)O,0.1849,71.83,-0.1984,0.0206,0.219,0.114799,30.515,-450.146516,-450.138278,-450.137334,-450.179522,9
131219,c1c2c(cn[nH]2)[nH]c1O,3.4131,70.36,-0.1845,0.0284,0.2129,0.104288,27.884,-432.891224,-432.883998,-432.883054,-432.922533,9
131220,c1c2c(cno2)[nH]c1O,4.9127,67.27,-0.2005,0.0002,0.2007,0.091336,26.488,-452.742578,-452.735695,-452.73475,-452.77367,9
131221,c1c2c([nH]c1O)nn[nH]2,5.1926,67.0,-0.1985,0.0041,0.2026,0.092218,26.717,-448.9281,-448.921188,-448.920243,-448.959122,9
131222,c1c2c([nH]c1O)nno2,5.7936,64.74,-0.2145,-0.0296,0.1849,0.07848,26.291,-468.785342,-468.778421,-468.777476,-468.816432,9
131223,c1c2cnoc2[nH]c1O,4.355,65.83,-0.1971,0.0079,0.2051,0.091081,26.668,-452.73994,-452.732999,-452.732055,-452.771077,9
131224,OC1=CC2=C(N1)ON=N2,4.981,71.77,-0.1897,-0.0624,0.1273,0.077315,28.561,-468.823892,-468.816078,-468.815134,-468.856296,9
131225,c1c2cn[nH]c2[nH]c1O,3.5276,69.39,-0.1813,0.0384,0.2197,0.103553,28.327,-432.885702,-432.878053,-432.877108,-432.917938,9
131226,c1c2c([nH]c1O)[nH]nn2,5.5321,66.14,-0.1949,0.0109,0.2059,0.09148,27.222,-448.919228,-448.911952,-448.911008,-448.95085,9
131227,c1cnn(c1O)C2CC2,2.5548,75.74,-0.2149,0.0367,0.2516,0.137377,30.181,-418.007249,-417.999251,-417.998307,-418.04049,9
131228,C#CCn1c(ccn1)O,2.804,72.65,-0.219,0.0274,0.2464,0.112412,30.682,-416.781864,-416.77345,-416.772506,-416.815786,9
131229,c1cnn(c1O)CC#N,4.5457,67.9,-0.2338,0.0078,0.2415,0.102074,28.613,-432.887515,-432.879476,-432.878532,-432.921276,9
131230,c1cnn(c1O)CC=O,4.5155,68.43,-0.228,-0.0311,0.1969,0.112077,29.684,-453.96363,-453.955139,-453.954195,-453.998574,9
131231,C#CCn1cc(cn1)O,0.6569,73.82,-0.2118,0.0178,0.2296,0.112331,30.715,-416.776297,-416.767885,-416.766941,-416.810186,9
131232,C#CCn1cc(nn1)O,2.8929,69.93,-0.2303,-0.0064,0.2239,0.100716,29.351,-432.822316,-432.814277,-432.813333,-432.855815,9
131233,c1c(cn(n1)CC#N)O,3.4469,69.14,-0.2274,-0.003,0.2244,0.101882,28.739,-432.880894,-432.872804,-432.87186,-432.915009,9
131234,c1c(nnn1CC#N)O,2.6158,65.36,-0.245,-0.0252,0.2199,0.090206,27.406,-448.925308,-448.917615,-448.916671,-448.958625,9
131235,c1c(cn(n1)CC=O)O,2.3076,69.39,-0.2203,-0.0383,0.182,0.111958,29.779,-453.957069,-453.948583,-453.947639,-453.991803,9
131236,c1c(nnn1CC=O)O,1.3611,65.65,-0.2387,-0.0508,0.188,0.100316,28.418,-470.002236,-469.994147,-469.993202,-470.036344,9
131237,c1c(cn(n1)C2CC2)O,3.4833,76.45,-0.2057,0.023,0.2286,0.136976,30.425,-417.998099,-417.990012,-417.989068,-418.031775,9
131238,c1c(nnn1C2CC2)O,3.3165,72.53,-0.2243,-0.0007,0.2236,0.125466,28.993,-434.045874,-434.038196,-434.037252,-434.078813,9
131239,c1c([nH]c2n1cnn2)O,6.9934,65.01,-0.2103,0.0258,0.2361,0.091613,26.547,-448.938073,-448.931084,-448.930139,-448.969313,9
131240,c1c(nc2n1cn[nH]2)O,0.8174,66.04,-0.2007,0.0061,0.2068,0.092863,25.728,-448.953136,-448.946566,-448.945622,-448.983838,9
131241,c1c(nc2n1cno2)O,2.7919,62.49,-0.2199,-0.0249,0.195,0.079878,24.354,-468.801998,-468.795745,-468.7948,-468.832532,9
131242,c1c([nH]c2n1ncn2)O,4.7366,64.91,-0.2111,0.0317,0.2428,0.09239,26.052,-448.950325,-448.94346,-448.942516,-448.981423,9
131243,c1c(nc2n1nc[nH]2)O,3.8038,66.14,-0.1942,0.0071,0.2012,0.092773,25.726,-448.951449,-448.944902,-448.943957,-448.982131,9
131244,c1c(nc2n1nco2)O,1.6274,62.09,-0.2108,-0.02,0.1908,0.080189,24.237,-468.815773,-468.809499,-468.808555,-468.846367,9
131245,c1c([nH]c2n1nnn2)O,7.5856,61.55,-0.2325,0.0004,0.2329,0.079668,25.299,-464.963559,-464.956869,-464.955925,-464.994492,9
131246,c1c(nc2n1nno2)O,1.8338,60.45,-0.2333,-0.0649,0.1683,0.067089,23.803,-484.819793,-484.813603,-484.812659,-484.850287,9
131247,c1c(nnc(n1)C=O)O,4.4056,67.29,-0.2559,-0.0908,0.1651,0.077833,25.573,-468.822471,-468.8154,-468.814456,-468.85447,9
131248,C#Cc1ncc(nn1)O,1.5199,75.3,-0.2488,-0.0785,0.1703,0.077561,26.837,-431.645639,-431.6385,-431.637556,-431.677351,9
131249,c1c(nnc(n1)C#N)O,5.571,68.27,-0.2727,-0.1009,0.1717,0.0672,24.771,-447.746614,-447.739846,-447.738902,-447.77811,9
131250,c1c(n2cn[nH]c2n1)O,2.1115,65.16,-0.2033,-0.0006,0.2026,0.092161,25.969,-448.938952,-448.93202,-448.931076,-448.970257,9
131251,c1c(n2cnoc2n1)O,4.7967,61.27,-0.2153,-0.0266,0.1886,0.079405,24.656,-468.788449,-468.781865,-468.780921,-468.819503,9
131252,c1c(n(nn1)C2CC2)O,4.32,71.77,-0.2324,0.0106,0.2431,0.125282,29.187,-434.041707,-434.033837,-434.032893,-434.075127,9
131253,C#CCn1c(cnn1)O,4.459,68.85,-0.2371,0.0056,0.2427,0.100369,29.66,-432.816171,-432.80794,-432.806995,-432.849803,9
131254,c1c(n(nn1)CC#N)O,4.4849,64.24,-0.2521,-0.013,0.2391,0.089937,27.65,-448.920219,-448.912356,-448.911412,-448.953622,9
131255,c1c(n(nn1)CC=O)O,3.7178,64.42,-0.2462,-0.0453,0.2009,0.099949,28.711,-469.997159,-469.988858,-469.987914,-470.031674,9
131256,c1c(c2cn[nH]c2[nH]1)O,2.5249,68.9,-0.1847,0.0274,0.2121,0.103616,28.453,-432.880216,-432.872563,-432.871619,-432.912217,9
131257,c1c(c2cnoc2[nH]1)O,2.192,65.23,-0.2023,-0.0005,0.2018,0.090888,26.938,-452.734618,-452.727444,-452.7265,-452.766225,9
131258,c1c(c2c([nH]1)[nH]nn2)O,4.7677,65.58,-0.1984,-0.0002,0.1982,0.09139,27.383,-448.914457,-448.906967,-448.906022,-448.947121,9
131259,c1c(c2c([nH]1)cn[nH]2)O,3.6557,70.14,-0.187,0.0146,0.2016,0.103805,28.242,-432.882399,-432.874791,-432.873847,-432.914672,9
131260,c1c(n2c([nH]1)ncn2)O,5.3738,65.01,-0.207,0.0219,0.2288,0.09216,26.24,-448.945833,-448.938768,-448.937824,-448.977301,9
131261,c1c(n2cnnc2[nH]1)O,7.1432,65.01,-0.2028,0.0136,0.2164,0.091602,26.529,-448.933455,-448.926443,-448.925499,-448.964716,9
131262,c1c(n2c([nH]1)nnn2)O,8.1299,61.57,-0.2243,-0.0097,0.2147,0.079341,25.55,-464.957172,-464.950255,-464.949311,-464.988466,9
131263,c1c(c(n[nH]1)C2CC2)O,0.6109,75.37,-0.207,0.0248,0.2318,0.137429,30.926,-418.00812,-417.999834,-417.99889,-418.042298,9
131264,OC1=CNN=C1C1CO1,4.462,68.42,-0.2193,0.0099,0.2291,0.113501,29.154,-453.926633,-453.918668,-453.917724,-453.959904,9
131265,C#CCc1c(c[nH]n1)O,0.5863,72.62,-0.2102,0.0191,0.2293,0.112837,30.996,-416.789191,-416.780975,-416.780031,-416.822165,9
131266,c1c(c(n[nH]1)CC#N)O,3.5657,67.51,-0.226,0.0029,0.2289,0.102425,28.986,-432.896285,-432.888375,-432.887431,-432.92921,9
131267,c1c(c(n[nH]1)CC=O)O,1.9839,68.08,-0.2075,-0.0427,0.1648,0.11325,29.137,-453.973012,-453.965152,-453.964208,-454.005804,9
131268,OC1=CNN=C1OC=N,3.3156,67.68,-0.2166,0.0017,0.2183,0.101661,29.458,-470.007131,-469.998875,-469.997931,-470.040809,9
131269,c1c(c(n[nH]1)OC=O)O,4.1664,62.34,-0.2278,-0.0105,0.2173,0.089405,28.377,-489.90864,-489.900655,-489.899711,-489.941831,9
131270,OC1=NC(=NN1)C1CN1,3.3008,67.52,-0.2272,0.0152,0.2424,0.115623,28.045,-450.127842,-450.120295,-450.11935,-450.160487,9
131271,C1CN1c2nc([nH]n2)O,1.9017,67.99,-0.2138,0.0363,0.2501,0.114877,28.246,-450.122785,-450.115197,-450.114252,-450.155355,9
131272,C(=N)Nc1nc([nH]n1)O,2.87,67.68,-0.2108,0.0157,0.2265,0.103432,28.997,-466.211965,-466.204003,-466.203059,-466.245003,9
131273,OC1=NC(OC=N)=NN1,4.3549,63.11,-0.241,0.0006,0.2416,0.090641,27.665,-486.085078,-486.077284,-486.07634,-486.118201,9
131274,c1c2c([nH]n1)nc([nH]2)O,2.6762,65.54,-0.2027,0.019,0.2217,0.093686,25.81,-448.958651,-448.952039,-448.951095,-448.989408,9
131275,c12c([nH]nn1)nc([nH]2)O,3.7994,62.08,-0.2176,-0.0062,0.2114,0.08146,24.719,-464.992281,-464.985912,-464.984968,-465.022863,9
131276,c1c2c([nH]c(n2)O)[nH]n1,4.1161,65.08,-0.2015,0.0284,0.2299,0.093006,26.329,-448.950391,-448.943477,-448.942533,-448.981517,9
131277,c12c(nc([nH]1)O)nn[nH]2,6.4198,61.82,-0.2153,0.0003,0.2156,0.080713,25.31,-464.983526,-464.976882,-464.975938,-465.014403,9
131278,c1c(nnc(n1)O)C=O,2.5816,67.03,-0.2579,-0.0933,0.1646,0.078381,25.299,-468.831199,-468.824231,-468.823286,-468.863017,9
131279,C#Cc1cnc(nn1)O,3.666,75.08,-0.245,-0.0817,0.1633,0.077793,26.727,-431.649992,-431.642869,-431.641925,-431.681733,9
131280,c1c(nnc(n1)O)C#N,4.9865,68.19,-0.2679,-0.1039,0.1641,0.067438,24.637,-447.750947,-447.744189,-447.743245,-447.782497,9
131281,c1nc(n(n1)C2CC2)O,2.1348,70.92,-0.2339,0.0246,0.2585,0.126564,28.472,-434.078741,-434.071147,-434.070203,-434.111583,9
131282,C#CCn1c(ncn1)O,2.1633,67.95,-0.2433,0.0162,0.2596,0.101623,28.947,-432.852618,-432.844603,-432.843659,-432.886313,9
131283,c1nc(n(n1)CC#N)O,3.728,63.3,-0.2594,-0.0033,0.256,0.091204,26.938,-448.956813,-448.949158,-448.948214,-448.990333,9
131284,c1nc(n(n1)CC=O)O,2.706,63.7,-0.25,-0.0409,0.209,0.101213,28.013,-470.033918,-470.025817,-470.024873,-470.068431,9
131285,c1cn(nc1O)C2CC2,2.2985,75.46,-0.2137,0.0247,0.2384,0.137709,29.797,-418.012454,-418.004677,-418.003733,-418.045345,9
131286,c1nc(nn1C2CC2)O,3.1362,70.7,-0.2311,0.0093,0.2405,0.126541,28.412,-434.077163,-434.069603,-434.068659,-434.109915,9
131287,OC1=NN(C=O)C(=N)N1,5.8826,64.67,-0.2216,-0.0181,0.2035,0.090082,28.476,-486.095549,-486.087782,-486.086838,-486.128022,9
131288,OC1=NN(C=O)C(=N)O1,5.7343,60.83,-0.2421,-0.0301,0.212,0.077264,27.229,-505.965366,-505.957794,-505.95685,-505.997757,9
131289,C(=O)n1c(=O)oc(n1)O,3.9519,55.65,-0.2655,-0.0452,0.2203,0.06548,25.894,-525.871829,-525.864525,-525.86358,-525.904006,9
131290,C(=O)n1c(nc(n1)O)O,5.6794,59.89,-0.2495,-0.0458,0.2037,0.078378,27.015,-505.985569,-505.978154,-505.97721,-506.017665,9
131291,C(=O)n1nc(c(n1)O)O,2.908,63.28,-0.247,-0.055,0.192,0.077976,27.217,-505.95766,-505.95022,-505.949276,-505.989756,9
131292,C#CCn1ccc(n1)O,2.0906,73.75,-0.2173,0.023,0.2403,0.112699,30.353,-416.788024,-416.779793,-416.778849,-416.821684,9
131293,C#CCn1cnc(n1)O,2.9905,68.93,-0.2354,0.0092,0.2446,0.10153,28.946,-432.852773,-432.844755,-432.843811,-432.886426,9
131294,C#CCn1ncc(n1)O,1.3214,69.91,-0.2362,-0.0066,0.2296,0.101176,29.171,-432.827965,-432.819929,-432.818985,-432.861621,9
131295,C#CCn1nc(nn1)O,1.2703,65.82,-0.2631,-0.0297,0.2334,0.089304,28.002,-448.869713,-448.861903,-448.860959,-448.90302,9
131296,c1cn(nc1O)CC#N,3.3999,68.91,-0.2348,-0.0023,0.2325,0.102362,28.333,-432.892299,-432.884468,-432.883524,-432.925842,9
131297,c1nc(nn1CC#N)O,4.0229,64.34,-0.2524,-0.0165,0.2358,0.091113,26.968,-448.954843,-448.947234,-448.946289,-448.988164,9
131298,c1c(nn(n1)CC#N)O,3.2321,65.23,-0.2519,-0.0249,0.227,0.090788,27.145,-448.93225,-448.924587,-448.923643,-448.965664,9
131299,C(C#N)n1nc(nn1)O,3.017,61.22,-0.2785,-0.0486,0.2299,0.078818,26.042,-464.971968,-464.964515,-464.96357,-465.005066,9
131300,c1cn(nc1O)CC=O,1.9883,69.18,-0.2252,-0.0373,0.1879,0.112361,29.388,-453.968723,-453.960436,-453.959492,-454.00354,9
131301,c1nc(nn1CC=O)O,2.6639,64.6,-0.2426,-0.0448,0.1978,0.101101,28.038,-470.032607,-470.024513,-470.023568,-470.067584,9
131302,c1c(nn(n1)CC=O)O,1.4797,65.6,-0.2409,-0.0415,0.1994,0.100784,28.199,-470.009312,-470.001203,-470.000259,-470.043832,9
131303,C(C=O)n1nc(nn1)O,1.1827,61.58,-0.266,-0.0515,0.2144,0.088882,27.087,-486.050593,-486.042702,-486.041758,-486.084674,9
131304,c1c(nn(n1)C2CC2)O,1.5431,73.09,-0.2219,0.0,0.2219,0.126043,28.708,-434.053811,-434.046157,-434.045212,-434.087198,9
131305,C1CC1n2nc(nn2)O,1.7941,68.65,-0.2493,-0.0238,0.2255,0.114145,27.543,-450.096028,-450.088558,-450.087613,-450.129754,9
131306,OC1=NN2C3CC3C2=C1,2.4044,71.87,-0.2195,-0.0023,0.2172,0.115043,26.333,-416.759291,-416.75279,-416.751846,-416.79001,9
131307,OC1=NN2C3CC3C2=N1,3.5958,66.74,-0.234,-0.0198,0.2142,0.103575,25.127,-432.819737,-432.813411,-432.812467,-432.850357,9
131308,c1c2n(nc1O)C=CC2,2.1573,75.37,-0.1991,-0.0114,0.1877,0.115436,26.921,-416.838163,-416.83143,-416.830486,-416.86911,9
131309,C1C=Cn2c1nc(n2)O,3.4458,69.67,-0.2166,-0.0258,0.1908,0.104003,25.671,-432.900514,-432.893984,-432.89304,-432.931322,9
131310,c1cn2c(n1)[nH]c(n2)O,3.212,64.91,-0.2081,0.0317,0.2397,0.092789,25.605,-448.953964,-448.947407,-448.946462,-448.98471,9
131311,c1cn2c([nH]1)nc(n2)O,4.7152,65.22,-0.2131,0.0204,0.2336,0.093122,25.463,-448.961518,-448.955051,-448.954106,-448.992141,9
131312,c1coc2n1nc(n2)O,2.9078,61.25,-0.2293,-0.0059,0.2234,0.080665,23.817,-468.824227,-468.818107,-468.817163,-468.854681,9
131313,c1nnc2n1nc([nH]2)O,5.8091,60.85,-0.2383,0.0115,0.2498,0.080851,24.48,-464.985299,-464.978938,-464.977994,-465.015937,9
131314,c1n[nH]c2n1nc(n2)O,2.4663,61.39,-0.2404,-0.0054,0.235,0.081815,23.917,-464.999443,-464.993256,-464.992312,-465.029902,9
131315,c1noc2n1nc(n2)O,0.6316,58.07,-0.2582,-0.0382,0.22,0.068631,22.707,-484.846152,-484.840216,-484.839272,-484.876506,9
131316,c1c2n(nc1O)CC=C2,2.5864,75.41,-0.2062,-0.0266,0.1796,0.115716,26.729,-416.839086,-416.832343,-416.831399,-416.870124,9
131317,C1C=Cc2n1nc(n2)O,3.6438,70.08,-0.2182,-0.0408,0.1774,0.104442,25.383,-432.902584,-432.896078,-432.895134,-432.933444,9
131318,c1c2n(nc1O)CCC2,2.8276,75.5,-0.2069,0.0348,0.2417,0.139877,28.187,-418.046773,-418.039548,-418.038604,-418.078431,9
131319,C1Cc2nc(nn2C1)O,3.8475,70.57,-0.2223,0.0218,0.2441,0.128606,26.9,-434.111499,-434.104467,-434.103522,-434.143078,9
131320,c1c(nn2c1NCC2)O,3.3451,72.16,-0.1945,0.0453,0.2397,0.12847,27.735,-434.084889,-434.077824,-434.07688,-434.116283,9
131321,C1Cn2c(nc(n2)O)N1,4.4789,67.09,-0.2055,0.0364,0.2419,0.117215,26.476,-450.151783,-450.144898,-450.143954,-450.183081,9
131322,c1c(nn2c1OCC2)O,2.975,67.91,-0.2074,0.0383,0.2456,0.115762,26.726,-453.959035,-453.952064,-453.95112,-453.990529,9
131323,C1COc2n1nc(n2)O,3.731,62.88,-0.2196,0.0289,0.2485,0.104537,25.412,-470.024527,-470.017723,-470.016778,-470.055989,9
131324,c1nc2[nH]c(nn2n1)O,4.4218,60.64,-0.2386,0.0174,0.256,0.081516,24.062,-464.996306,-464.990025,-464.989081,-465.026879,9
131325,c1[nH]c2nc(nn2n1)O,5.7606,61.42,-0.2282,-0.0047,0.2235,0.08164,23.978,-464.996557,-464.990367,-464.989423,-465.027014,9
131326,c1nn2c(o1)nc(n2)O,3.1438,57.58,-0.245,-0.0333,0.2117,0.068939,22.595,-484.8585,-484.852553,-484.851609,-484.888883,9
131327,c12[nH]c(nn1nnn2)O,7.1095,57.31,-0.2684,-0.0124,0.256,0.068665,23.385,-481.007527,-481.001368,-481.000423,-481.038018,9
131328,c1(nc2n(n1)nno2)O,1.9273,55.96,-0.2723,-0.0797,0.1927,0.055615,22.379,-500.861989,-500.856049,-500.855105,-500.892342,9
131329,C(=O)n1c(nnc1O)O,4.5395,57.66,-0.2422,-0.0683,0.1739,0.078027,26.821,-505.97529,-505.967993,-505.967049,-506.007136,9
131330,c1cn2c([nH]1)nnc2O,4.7057,64.7,-0.1983,0.0106,0.2089,0.092225,26.115,-448.943205,-448.936451,-448.935507,-448.97415,9
131331,c1[nH]c2nnc(n2n1)O,4.029,60.94,-0.2185,-0.0128,0.2058,0.080913,24.529,-464.9785,-464.972108,-464.971164,-465.009157,9
131332,c1n[nH]c2n1c(nn2)O,2.7842,60.77,-0.216,-0.0177,0.1983,0.080635,24.799,-464.978214,-464.971649,-464.970705,-465.009101,9
131333,c12[nH]nnn1c(nn2)O,1.2287,57.84,-0.2365,-0.054,0.1825,0.068224,23.787,-480.989613,-480.983306,-480.982362,-481.020245,9
131334,c1coc2n1c(nn2)O,5.0936,60.48,-0.2253,-0.0116,0.2137,0.080058,24.213,-468.807328,-468.801086,-468.800142,-468.837897,9
131335,c1nn2c(nnc2o1)O,3.1822,56.9,-0.2432,-0.0379,0.2052,0.068393,22.966,-484.84183,-484.835767,-484.834823,-484.872329,9
131336,c1noc2n1c(nn2)O,4.8143,57.0,-0.2453,-0.0463,0.199,0.067829,23.274,-484.825785,-484.819661,-484.818717,-484.856326,9
131337,c1(nnc2n1nno2)O,2.7214,54.37,-0.2619,-0.0883,0.1736,0.054972,22.775,-500.839248,-500.833158,-500.832214,-500.869784,9
131338,c1c([nH]nc1O)C2CC2,2.6707,76.25,-0.2126,0.026,0.2385,0.137889,30.629,-418.01875,-418.010722,-418.009778,-418.051791,9
131339,OC1=NNC(=C1)C1CN1,1.2133,72.76,-0.2206,0.0146,0.2352,0.126766,29.507,-434.058725,-434.050868,-434.049923,-434.091923,9
131340,OC1=NNC(=C1)C1CO1,1.9004,68.78,-0.2213,0.0108,0.2322,0.114158,28.521,-453.941341,-453.933734,-453.93279,-453.973821,9
131341,c1c([nH]nc1O)N2CC2,2.7829,72.63,-0.2052,0.0348,0.24,0.126007,29.74,-434.05347,-434.045558,-434.044614,-434.08645,9
131342,OC1=NNC(=N)C(=N)N1,4.7016,70.48,-0.2058,-0.0247,0.1811,0.102934,29.64,-466.189334,-466.181482,-466.180538,-466.222217,9
131343,OC1=NNC(=N)NC1=N,3.8344,70.68,-0.2223,-0.043,0.1793,0.103438,29.509,-466.203745,-466.195894,-466.19495,-466.236855,9
131344,C1CC1c2[nH]nc(n2)O,3.6539,71.74,-0.2241,0.0157,0.2397,0.126874,29.004,-434.088676,-434.080997,-434.080053,-434.121399,9
131345,OC1=NNC(=N1)C1CN1,2.1425,68.34,-0.2311,0.0011,0.2322,0.11579,27.924,-450.127905,-450.120397,-450.119452,-450.160489,9
131346,C1CN1c2[nH]nc(n2)O,3.3484,67.89,-0.2288,0.0145,0.2433,0.115013,27.998,-450.122771,-450.115219,-450.114275,-450.156212,9
131347,OC1=NNC(=O)C(=N)N1,3.9477,64.61,-0.2266,-0.0387,0.188,0.091999,27.82,-486.107314,-486.100006,-486.099061,-486.139155,9
131348,c1(c(n[nH]c(=O)n1)O)O,3.6028,60.79,-0.2403,-0.068,0.1722,0.07921,26.837,-505.989185,-505.982106,-505.981161,-506.020851,9
131349,OC1=NNC(=O)NC1=N,3.3159,64.9,-0.2401,-0.0504,0.1897,0.091926,27.9,-486.113597,-486.106241,-486.105297,-486.145571,9
131350,C#CCc1cc(n[nH]1)O,2.18,72.95,-0.2188,0.0274,0.2461,0.112828,30.948,-416.797619,-416.78927,-416.788326,-416.831649,9
131351,C#CCc1[nH]nc(n1)O,3.2299,68.26,-0.234,0.0118,0.2458,0.101627,29.493,-432.864404,-432.85636,-432.855416,-432.897719,9
131352,c1c([nH]nc1O)CC#N,2.2481,68.07,-0.232,0.0097,0.2417,0.102449,28.903,-432.903518,-432.895511,-432.894567,-432.937696,9
131353,C(C#N)c1[nH]nc(n1)O,2.9729,63.5,-0.248,-0.0063,0.2418,0.091192,27.484,-448.969162,-448.961453,-448.960509,-449.002433,9
131354,c1c([nH]nc1O)CC=O,1.1492,69.63,-0.2272,-0.0366,0.1905,0.11276,29.857,-453.975846,-453.967456,-453.966512,-454.010649,9
131355,C(C=O)c1[nH]nc(n1)O,1.8941,64.73,-0.2401,-0.0417,0.1984,0.101466,28.472,-470.041456,-470.033345,-470.032401,-470.075918,9
131356,C(=N)Nc1[nH]nc(n1)O,5.4926,67.5,-0.2152,-0.0119,0.2033,0.104215,28.34,-466.223583,-466.215999,-466.215055,-466.255775,9
131357,c1c([nH]nc1O)NC=O,4.8242,67.77,-0.217,-0.0102,0.2068,0.102068,29.57,-470.045191,-470.036961,-470.036017,-470.078589,9
131358,C#Cc1c([nH]nc1O)O,1.7457,69.47,-0.2151,0.0177,0.2329,0.089015,30.808,-452.737297,-452.729108,-452.728164,-452.769777,9
131359,OC1=NNC(OC=N)=C1,1.529,67.81,-0.2262,-0.0053,0.2209,0.101731,29.176,-470.014144,-470.006084,-470.00514,-470.047438,9
131360,c1c([nH]nc1O)OC=O,1.8181,62.57,-0.2359,-0.0236,0.2122,0.089374,28.187,-489.915419,-489.90754,-489.906596,-489.948551,9
131361,C1C=Cc2c1[nH]nc2O,2.3888,73.75,-0.1993,-0.0004,0.1989,0.115777,27.535,-416.832199,-416.825295,-416.82435,-416.863227,9
131362,c1c[nH]c2c1c(n[nH]2)O,3.4701,69.37,-0.1936,0.0337,0.2273,0.104529,27.564,-432.891054,-432.884092,-432.883148,-432.922042,9
131363,c1coc2c1c(n[nH]2)O,1.2022,64.89,-0.2091,0.0172,0.2263,0.091885,26.149,-452.759488,-452.752622,-452.751677,-452.790823,9
131364,c1c2c([nH]n1)[nH]nc2O,2.8229,64.99,-0.2155,0.0104,0.2259,0.0932,26.205,-448.929399,-448.922607,-448.921663,-448.960354,9
131365,C1C=Cc2c1c(n[nH]2)O,1.9884,74.57,-0.2068,-0.0159,0.1909,0.115781,27.501,-416.834228,-416.827328,-416.826384,-416.865243,9
131366,C1Cc2c([nH]nc2O)C1,2.3072,74.64,-0.2132,0.0329,0.2461,0.139814,29.009,-418.039942,-418.032509,-418.031565,-418.071703,9
131367,C1CNc2c1c(n[nH]2)O,2.8937,71.29,-0.1898,0.0502,0.2401,0.128321,28.703,-434.077572,-434.070127,-434.069183,-434.109332,9
131368,C1COc2c1c(n[nH]2)O,1.7015,66.87,-0.2026,0.0515,0.2541,0.115562,27.757,-453.954316,-453.94689,-453.945946,-453.986559,9
131369,C1c2c([nH]nc2O)CO1,2.0538,67.44,-0.2254,0.0229,0.2483,0.115439,27.506,-453.949415,-453.94203,-453.941086,-453.98157,9
131370,c1[nH]c2c(n1)c(n[nH]2)O,5.1835,64.84,-0.212,0.0148,0.2268,0.092842,26.538,-448.941495,-448.934547,-448.933603,-448.972611,9
131371,c12c([nH]nc1O)[nH]nn2,5.1105,61.83,-0.2325,-0.0171,0.2154,0.080537,25.498,-464.958927,-464.952171,-464.951227,-464.989988,9
131372,c1c[nH]c2c1[nH]nc2O,1.6047,70.01,-0.192,0.0175,0.2095,0.104187,27.874,-432.89425,-432.886821,-432.885876,-432.92664,9
131373,c1[nH]c2c(n1)[nH]nc2O,1.9719,65.54,-0.2101,0.0027,0.2128,0.093295,26.184,-448.952003,-448.945178,-448.944234,-448.983029,9
131374,C1CNc2c1[nH]nc2O,2.5833,71.43,-0.1816,0.0318,0.2134,0.128216,28.716,-434.071405,-434.063978,-434.063034,-434.103094,9
131375,c1c2c(c(n[nH]2)O)[nH]n1,1.1289,65.66,-0.2088,-0.0084,0.2003,0.092982,26.399,-448.928931,-448.921884,-448.92094,-448.960453,9
131376,c1coc2c1[nH]nc2O,2.49,65.93,-0.2127,-0.0034,0.2093,0.09221,25.977,-452.757764,-452.751025,-452.750081,-452.788774,9
131377,C1COc2c1[nH]nc2O,3.4228,67.61,-0.1958,0.025,0.2208,0.115336,27.917,-453.944663,-453.937283,-453.936339,-453.976477,9
131378,C1Oc2c([nH]nc2O)O1,2.1013,59.95,-0.1988,0.0338,0.2325,0.091145,26.579,-489.854351,-489.847247,-489.846303,-489.885828,9
131379,c1cn2c(n1)[nH]nc2O,2.5399,65.04,-0.2056,0.0121,0.2178,0.092752,25.689,-448.950671,-448.944054,-448.94311,-448.981475,9
131380,c1nc2[nH]nc(n2n1)O,2.9553,60.83,-0.2327,-0.001,0.2317,0.081246,24.356,-464.992745,-464.986185,-464.985241,-465.023792,9
131381,c1nnc2n1c(n[nH]2)O,5.0025,60.82,-0.226,-0.0105,0.2155,0.080654,24.679,-464.979081,-464.972628,-464.971684,-465.009806,9
131382,c12[nH]nc(n1nnn2)O,5.7119,57.37,-0.251,-0.0335,0.2175,0.068183,23.853,-481.000887,-480.994397,-480.993453,-481.031866,9
131383,c1c(c(n[nH]1)O)C2CC2,1.8107,75.1,-0.2081,0.0257,0.2338,0.137736,30.704,-418.015867,-418.007722,-418.006778,-418.049994,9
131384,OC1=NNC=C1C1CN1,2.8448,71.51,-0.2121,0.0208,0.2329,0.127104,29.468,-434.057961,-434.050203,-434.049259,-434.090455,9
131385,OC1=NNC=C1C1CO1,1.7426,67.82,-0.2218,0.0186,0.2404,0.114014,28.723,-453.938786,-453.93105,-453.930105,-453.97161,9
131386,C#CCc1c[nH]nc1O,1.611,72.01,-0.2202,0.0269,0.2471,0.112776,31.161,-416.79529,-416.786862,-416.785918,-416.829125,9
131387,c1c(c(n[nH]1)O)CC#N,3.0871,67.12,-0.2348,0.0126,0.2474,0.102586,28.95,-432.903894,-432.895863,-432.894919,-432.937706,9
131388,c1c(c(n[nH]1)O)CC=O,2.9507,68.47,-0.2276,-0.017,0.2106,0.112819,29.872,-453.974752,-453.966334,-453.96539,-454.009796,9
131389,c1c(c(n[nH]1)O)N2CC2,4.5144,71.69,-0.2127,0.0211,0.2338,0.126049,29.488,-434.044002,-434.03616,-434.035216,-434.077373,9
131390,c1c(c(n[nH]1)O)NC=N,0.865,71.49,-0.192,0.0223,0.2143,0.114942,30.535,-450.145746,-450.13752,-450.136575,-450.178683,9
131391,c1c(c(n[nH]1)O)NC=O,1.9498,66.73,-0.2099,0.0069,0.2168,0.102762,29.156,-470.04799,-470.040044,-470.0391,-470.080786,9
131392,OC1=NNC=C1OC=N,3.7127,66.83,-0.2251,0.0108,0.2359,0.101713,29.271,-470.007576,-469.999432,-469.998487,-470.041105,9
131393,c1c(c(n[nH]1)O)OC=O,4.8075,61.68,-0.2373,-0.0038,0.2335,0.089484,28.202,-489.910475,-489.902553,-489.901609,-489.943706,9
131394,C1CC1c2c(n[nH]n2)O,0.7156,71.71,-0.2214,0.0002,0.2216,0.126297,29.462,-434.059933,-434.052016,-434.051072,-434.093179,9
131395,OC1=NNN=C1C1CN1,2.4977,68.08,-0.2243,-0.0105,0.2138,0.115402,28.295,-450.099548,-450.091878,-450.090934,-450.132343,9
131396,OC1=NNN=C1C1CO1,2.4412,64.35,-0.2395,-0.014,0.2255,0.102387,27.526,-469.977898,-469.970312,-469.969368,-470.010941,9
131397,C#CCc1c(n[nH]n1)O,1.375,68.49,-0.2371,-0.004,0.2331,0.101192,29.994,-432.835,-432.826755,-432.82581,-432.868728,9
131398,C1CN1c2c(n[nH]n2)O,2.6643,68.04,-0.2278,-0.0043,0.2235,0.114681,28.233,-450.090926,-450.083272,-450.082328,-450.124211,9
131399,C(=N)Nc1c(n[nH]n1)O,2.6479,68.52,-0.2054,0.0002,0.2057,0.10269,29.652,-466.179857,-466.171516,-466.170572,-466.213763,9
131400,C(=O)Nc1c(n[nH]n1)O,3.9952,63.65,-0.2243,-0.0135,0.2109,0.09056,28.27,-486.082167,-486.074137,-486.073192,-486.116047,9
131401,OC1=NNN=C1OC=N,3.663,63.91,-0.2333,-0.0155,0.2178,0.090022,28.196,-486.051093,-486.043052,-486.042107,-486.08455,9
131402,C(=O)Oc1c(n[nH]n1)O,4.5363,58.55,-0.2483,-0.023,0.2253,0.077831,27.061,-505.952682,-505.944929,-505.943985,-505.98576,9
131403,c1c(onc1O)C2CC2,1.977,73.55,-0.2364,0.0,0.2364,0.125184,29.076,-437.875127,-437.867479,-437.866535,-437.907814,9
131404,OC1=NOC(=C1)C1CN1,1.3994,70.04,-0.2397,-0.0137,0.226,0.114113,28.015,-453.913439,-453.905974,-453.90503,-453.945919,9
131405,OC1=NOC(=C1)C1CO1,2.4019,66.0,-0.2534,-0.0215,0.2318,0.101042,27.326,-473.79064,-473.78322,-473.782276,-473.823292,9
131406,c1c(noc1N2CC2)O,2.7695,70.14,-0.2222,0.0112,0.2333,0.113346,28.202,-453.908969,-453.901424,-453.90048,-453.941684,9
131407,OC1=NOC(=N)C(=N)N1,2.6946,65.55,-0.2426,-0.0482,0.1944,0.090378,28.145,-486.053175,-486.045667,-486.044723,-486.085572,9
131408,OC1=NOC(=N)C(=N)O1,3.3412,61.9,-0.2581,-0.0629,0.1952,0.076921,27.125,-505.910675,-505.903197,-505.902253,-505.943816,9
131409,OC1=NOC(=N)C(=O)O1,3.5723,57.13,-0.2686,-0.0821,0.1866,0.064757,26.21,-525.809025,-525.801735,-525.800791,-525.841734,9
131410,OC1=NOC(=N)C(O)=N1,1.5766,62.38,-0.2434,-0.0756,0.1678,0.078083,26.872,-505.932412,-505.925266,-505.924322,-505.964346,9
131411,OC1=NOC(=N)OC1=O,3.5353,57.72,-0.2767,-0.0914,0.1853,0.064614,26.306,-525.810678,-525.803361,-525.802417,-525.8437,9
131412,C1CC1c2nc(no2)O,3.5612,68.63,-0.253,-0.016,0.237,0.113785,27.904,-453.942623,-453.935148,-453.934204,-453.975168,9
131413,OC1=NOC(=N1)C1CN1,2.3017,65.28,-0.2558,-0.0302,0.2256,0.102579,26.892,-469.979514,-469.972199,-469.971255,-470.011915,9
131414,OC1=NOC(=N1)C1CO1,3.5236,61.22,-0.267,-0.0382,0.2287,0.089526,26.202,-489.855874,-489.84861,-489.847666,-489.888405,9
131415,C1CN1c2nc(no2)O,4.357,65.28,-0.2414,-0.0026,0.2389,0.102084,26.965,-469.977767,-469.970402,-469.969457,-470.010277,9
131416,OC1=NOC(=O)C(=N)N1,4.0524,60.58,-0.257,-0.0639,0.1932,0.07825,27.126,-505.951599,-505.944303,-505.943359,-505.983653,9
131417,OC1=NOC(=O)C(=N)O1,4.6426,56.7,-0.2763,-0.079,0.1973,0.064896,26.15,-525.808975,-525.801724,-525.80078,-525.841493,9
131418,c1(=O)c(=O)onc(o1)O,4.1267,51.96,-0.2891,-0.0988,0.1903,0.052646,25.291,-545.705155,-545.698062,-545.697117,-545.737396,9
131419,OC1=NOC(=O)NC1=N,3.5924,60.86,-0.2785,-0.0689,0.2095,0.078585,26.823,-505.959311,-505.952145,-505.951201,-505.991206,9
131420,OC1=NOC(=O)OC1=N,2.6013,57.52,-0.2884,-0.0818,0.2066,0.065046,25.976,-525.820618,-525.813461,-525.812517,-525.852896,9
131421,C#CCc1cc(no1)O,1.7724,69.8,-0.2534,-0.009,0.2444,0.099903,29.69,-436.647515,-436.639424,-436.63848,-436.681273,9
131422,C#CCc1nc(no1)O,3.0924,65.04,-0.2669,-0.0257,0.2412,0.088387,28.546,-452.713402,-452.70545,-452.704506,-452.74742,9
131423,c1c(onc1O)CC#N,1.8828,64.42,-0.2664,-0.0221,0.2443,0.089452,27.665,-452.754728,-452.74701,-452.746066,-452.788121,9
131424,C(C#N)c1nc(no1)O,4.4694,60.37,-0.2825,-0.0452,0.2373,0.078029,26.514,-468.817422,-468.809839,-468.808895,-468.851229,9
131425,c1c(onc1O)CC=O,1.6416,66.03,-0.2535,-0.0418,0.2117,0.099733,28.592,-473.828141,-473.820043,-473.819099,-473.862439,9
131426,C(C=O)c1nc(no1)O,2.8779,61.21,-0.2676,-0.0506,0.217,0.088164,27.495,-489.893495,-489.885531,-489.884587,-489.927798,9
131427,c1c(noc1NC=N)O,4.3519,70.52,-0.22,-0.0102,0.2098,0.101742,29.035,-469.994737,-469.986774,-469.98583,-470.028218,9
131428,C(=N)Nc1nc(no1)O,5.7718,64.95,-0.2412,-0.0245,0.2167,0.090597,27.616,-486.066164,-486.058478,-486.057534,-486.099008,9
131429,c1c(noc1NC=O)O,4.7191,65.53,-0.2382,-0.0267,0.2115,0.089446,27.807,-489.895572,-489.887854,-489.886909,-489.928838,9
131430,C(=O)Nc1nc(no1)O,5.734,60.12,-0.2579,-0.0421,0.2158,0.078198,26.479,-505.965357,-505.957883,-505.956939,-505.998046,9
131431,OC1=NOC(OC=N)=C1,1.4337,65.72,-0.2474,-0.0202,0.2272,0.088873,27.754,-489.868089,-489.860291,-489.859347,-489.901542,9
131432,OC1=NOC(OC=N)=N1,0.9402,60.6,-0.2668,-0.0355,0.2313,0.07739,26.543,-505.934183,-505.926498,-505.925554,-505.968246,9
131433,c1c(noc1OC=O)O,2.5776,60.03,-0.2624,-0.036,0.2264,0.076516,26.781,-509.767953,-509.760374,-509.75943,-509.80093,9
131434,C(=O)Oc1nc(no1)O,1.4184,55.37,-0.2784,-0.0544,0.2241,0.064986,25.65,-525.832668,-525.82521,-525.824265,-525.865704,9
131435,C1C=Cc2c1onc2O,1.9983,69.42,-0.2212,-0.0201,0.2011,0.102807,26.19,-436.682194,-436.675594,-436.67465,-436.713062,9
131436,c1c[nH]c2c1c(no2)O,2.626,65.34,-0.2154,0.015,0.2304,0.092,25.932,-452.746755,-452.74022,-452.739276,-452.777476,9
131437,c1coc2c1c(no2)O,2.3821,61.05,-0.2347,-0.0004,0.2344,0.079596,24.308,-472.611355,-472.605169,-472.604225,-472.641886,9
131438,C1C=Cc2c1c(no2)O,2.637,70.55,-0.225,-0.0356,0.1895,0.10294,26.048,-436.685258,-436.678699,-436.677755,-436.716091,9
131439,C1Cc2c(onc2O)C1,2.3714,70.91,-0.2385,0.0043,0.2428,0.126984,27.603,-437.89179,-437.884657,-437.883712,-437.92347,9
131440,C1CNc2c1c(no2)O,3.0887,68.0,-0.2038,0.0238,0.2276,0.115669,27.204,-453.93282,-453.925807,-453.924863,-453.964251,9
131441,C1COc2c1c(no2)O,3.3659,63.43,-0.2205,0.0205,0.241,0.102935,26.157,-473.807781,-473.800719,-473.799775,-473.840305,9
131442,C1c2c(onc2O)CO1,0.8709,63.86,-0.2466,-0.0074,0.2392,0.102626,26.082,-473.799071,-473.79206,-473.791116,-473.830883,9
131443,C1CNc2c1onc2O,2.713,67.79,-0.2018,0.0035,0.2053,0.115531,27.147,-453.922272,-453.915258,-453.914314,-453.953733,9
131444,C1COc2c1onc2O,2.2774,64.06,-0.2168,-0.003,0.2137,0.102566,26.383,-473.794407,-473.787393,-473.786449,-473.826192,9
131445,C1Oc2c(noc2O1)O,1.9858,56.68,-0.2144,0.0038,0.2182,0.078364,25.077,-509.704254,-509.69753,-509.696586,-509.735542,9
131446,c1cn2c(noc2n1)O,4.2623,61.09,-0.2344,-0.0118,0.2227,0.080137,24.054,-468.801191,-468.795006,-468.794062,-468.831719,9
131447,c1nc2n(n1)c(no2)O,2.6283,57.18,-0.2715,-0.0293,0.2422,0.068717,22.637,-484.840334,-484.834369,-484.833425,-484.870754,9
131448,c1nnc2n1c(no2)O,5.8253,57.0,-0.2597,-0.034,0.2257,0.067946,23.108,-484.827534,-484.82148,-484.820536,-484.858018,9
131449,c1c(c(no1)O)C2CC2,2.1496,70.58,-0.2461,-0.0002,0.2459,0.125167,29.051,-437.867104,-437.85938,-437.858435,-437.900409,9
131450,OC1=NOC=C1C1CN1,0.9963,67.74,-0.2356,-0.01,0.2256,0.114311,27.97,-453.907897,-453.900485,-453.899541,-453.940191,9
131451,OC1=NOC=C1C1CO1,1.9777,63.79,-0.256,-0.0111,0.2449,0.101151,27.283,-473.788141,-473.7807,-473.779755,-473.820892,9
131452,C#CCc1conc1O,1.7225,68.15,-0.2585,-0.004,0.2545,0.100021,29.652,-436.645518,-436.637442,-436.636498,-436.678978,9
131453,c1c(c(no1)O)CC#N,3.1045,63.36,-0.2726,-0.0189,0.2537,0.089718,27.551,-452.752217,-452.744502,-452.743558,-452.785602,9
131454,c1c(c(no1)O)CC=O,1.6241,64.27,-0.2514,-0.0309,0.2204,0.099918,28.522,-473.82399,-473.81589,-473.814945,-473.8583,9
131455,c1c(c(no1)O)N2CC2,2.0575,67.78,-0.248,-0.0022,0.2457,0.113339,28.149,-453.896309,-453.888867,-453.887923,-453.92869,9
131456,c1c(c(no1)O)NC=N,3.9768,67.18,-0.2163,-0.0026,0.2137,0.102161,28.978,-469.996018,-469.988191,-469.987247,-470.02868,9
131457,c1c(c(no1)O)NC=O,3.8321,62.52,-0.2366,-0.0174,0.2192,0.089883,27.687,-489.896844,-489.88925,-489.888306,-489.929423,9
131458,OC1=NOC=C1OC=N,2.1035,63.15,-0.2541,-0.0188,0.2353,0.088859,27.776,-489.855657,-489.847871,-489.846927,-489.888948,9
131459,c1c(c(no1)O)OC=O,1.84,58.1,-0.2708,-0.0293,0.2415,0.076543,26.788,-509.757667,-509.750057,-509.749113,-509.790755,9
131460,OC1=NON=C1OC=N,0.8161,60.52,-0.2703,-0.05,0.2204,0.076676,26.935,-505.883631,-505.875926,-505.874982,-505.917126,9
131461,C(=O)Oc1c(non1)O,2.5256,55.4,-0.2868,-0.0597,0.2271,0.064339,25.955,-525.78337,-525.775913,-525.774969,-525.816245,9
131462,OC1C2C1C1=CC=NN21,2.1585,71.71,-0.2356,0.0028,0.2385,0.114563,26.514,-416.74561,-416.738888,-416.737944,-416.77666,9
131463,OC1C2C1C1=CN=NN21,4.4939,67.94,-0.2518,-0.0128,0.239,0.10229,25.735,-432.778362,-432.771717,-432.770773,-432.809435,9
131464,OC1C2C1C1=NC=NN21,3.3466,66.71,-0.2557,-0.0131,0.2426,0.103006,25.372,-432.803742,-432.797182,-432.796238,-432.8347,9
131465,OC1C=CC2=C1C=NN2,2.893,73.46,-0.2136,-0.0328,0.1808,0.116078,27.084,-416.817069,-416.810173,-416.809229,-416.848308,9
131466,OC1C=CC2=C1C=NO2,2.6676,69.53,-0.2311,-0.0533,0.1778,0.102765,26.102,-436.666444,-436.659724,-436.65878,-436.697607,9
131467,OC1C=CC2=C1NN=C2,1.3386,72.74,-0.2114,-0.0249,0.1865,0.11617,26.994,-416.815956,-416.809078,-416.808134,-416.847218,9
131468,OC1C=CC2=C1ON=C2,3.4824,68.68,-0.2285,-0.0434,0.1851,0.102676,26.177,-436.6624,-436.655634,-436.65469,-436.693636,9
131469,OC1C=CC2=CNN=C12,3.4476,73.79,-0.2139,-0.0166,0.1973,0.11581,27.362,-416.819312,-416.812352,-416.811408,-416.850574,9
131470,OC1C=CC2=CON=C12,3.8142,69.91,-0.2373,-0.0354,0.2019,0.102735,26.219,-436.669048,-436.662313,-436.661369,-436.70021,9
131471,OC1C=CC2=NNC=C12,1.5217,73.51,-0.2193,-0.0198,0.1994,0.115982,27.223,-416.82125,-416.814357,-416.813413,-416.852437,9
131472,OC1C=CC2=NOC=C12,2.2117,69.4,-0.2529,-0.0428,0.2101,0.102978,26.039,-436.671146,-436.664488,-436.663544,-436.70222,9
131473,OC1C=CN2N=CC=C12,1.1533,74.01,-0.2261,-0.0346,0.1915,0.115604,26.645,-416.821247,-416.814433,-416.813489,-416.852486,9
131474,OC1C=CN2N=CN=C12,2.8634,68.47,-0.2427,-0.0482,0.1945,0.103955,25.571,-432.878167,-432.871462,-432.870518,-432.909394,9
131475,OC1C=CN2N=NC=C12,3.7871,69.47,-0.2553,-0.0523,0.203,0.10354,25.652,-432.853898,-432.847241,-432.846297,-432.885037,9
131476,OC1CC1C1=CC=NN1,4.3262,75.53,-0.218,0.029,0.247,0.138419,29.654,-418.00928,-418.001574,-418.00063,-418.041867,9
131477,OC1CC1C1=CC=NO1,3.2435,73.2,-0.2366,-0.0166,0.22,0.125012,28.837,-437.861823,-437.85429800000003,-437.853353,-437.894205,9
131478,OC1CC1C1=CN=NN1,5.407,71.58,-0.2357,0.0045,0.2402,0.126374,28.544,-434.046828,-434.039351,-434.038406,-434.07913,9
131479,OC1CC1C1=CN=NO1,3.8461,70.16,-0.2492,-0.0431,0.2061,0.112203,28.665,-453.903784,-453.89619,-453.895246,-453.936207,9
131480,OC1CC1C1=CNN=C1,2.2306,73.86,-0.2318,0.0108,0.2426,0.137753,30.085,-418.003672,-417.99562,-417.994676,-418.03734,9
131481,OC1CC1C1=CNN=N1,5.1171,71.95,-0.2268,-0.0113,0.2154,0.126433,28.388,-434.048123,-434.040771,-434.039827,-434.080325,9
131482,OC1CC1C1=CON=C1,2.5254,69.93,-0.25,-0.0183,0.2316,0.124635,29.056,-437.852579,-437.844746,-437.843802,-437.88599,9
131483,OC1CC1C1=CON=N1,5.1657,67.42,-0.249,-0.0308,0.2182,0.112376,28.395,-453.898952,-453.891327,-453.890382,-453.931854,9
131484,OC1CC1C1=NC=NN1,3.4256,70.83,-0.2411,0.0123,0.2534,0.12711,28.302,-434.075149,-434.067718,-434.066774,-434.107385,9
131485,OC1CC1C1=NC=NO1,1.9719,68.39,-0.2562,-0.0301,0.2261,0.113523,27.723,-453.926827,-453.919444,-453.9185,-453.959121,9
131486,OC1CC1C1=NNC=C1,2.0685,75.09,-0.2248,0.024,0.2489,0.137945,30.123,-418.008593,-418.000722,-417.999778,-418.04132,9
131487,OC1CC1C1=NNC=N1,3.3321,71.13,-0.2316,-0.0031,0.2285,0.126839,28.419,-434.074465,-434.067059,-434.066115,-434.106718,9
131488,OC1CC1C1=NNN=C1,1.3399,70.87,-0.2394,-0.0006,0.2388,0.126604,28.74,-434.050507,-434.04286,-434.041916,-434.083167,9
131489,OC1CC1C1=NNN=N1,2.9066,67.66,-0.2418,-0.0353,0.2065,0.114795,27.288,-450.093541,-450.086329,-450.085385,-450.125652,9
131490,OC1CC1C1=NOC=C1,2.0638,71.17,-0.2491,-0.0067,0.2425,0.124943,28.925,-437.859554,-437.851938,-437.850994,-437.892131,9
131491,OC1CC1C1=NOC=N1,1.8687,67.49,-0.2474,-0.0353,0.2121,0.11362,27.468,-453.926124,-453.918849,-453.917905,-453.958374,9
131492,OC1CC1C1=NON=C1,5.4766,67.43,-0.2718,-0.0348,0.237,0.112802,28.049,-453.882883,-453.875355,-453.874411,-453.91553,9
131493,OC1CC1C1=NON=N1,2.6718,64.48,-0.2624,-0.0771,0.1853,0.10042,27.275,-469.92857,-469.921243,-469.920299,-469.960917,9
131494,OC1CC1N1C=CC=N1,3.5291,75.79,-0.2271,0.0268,0.2539,0.137576,29.559,-417.99631,-417.988547,-417.987603,-418.029302,9
131495,OC1CC1N1C=CN=N1,3.9269,71.43,-0.248,0.0012,0.2491,0.125586,28.493,-434.035837,-434.028274,-434.02733,-434.068537,9
131496,OC1CC1N1C=NC=N1,4.3649,69.71,-0.2535,0.0128,0.2663,0.126218,28.276,-434.060361,-434.052661,-434.051717,-434.093418,9
131497,OC1CC1N1C=NN=C1,5.5417,68.9,-0.251,0.009,0.26,0.125466,28.751,-434.048495,-434.040694,-434.03975,-434.081532,9
131498,OC1CC1N1C=NN=N1,5.7971,66.93,-0.2748,-0.0129,0.2619,0.11362,27.469,-450.077176,-450.069752,-450.068808,-450.10989,9
131499,OC1CC1N1N=CC=N1,1.3724,72.64,-0.2412,-0.0145,0.2267,0.126424,27.8,-434.045626,-434.038356,-434.037412,-434.077899,9
131500,OC1CC1N1N=CN=N1,2.6679,68.47,-0.2574,-0.0364,0.221,0.11425,26.946,-450.083749,-450.076572,-450.075628,-450.115991,9
131501,OC1CC1N1N=NN=N1,4.43,64.73,-0.2733,-0.0552,0.2182,0.101339,26.442,-466.103909,-466.096754,-466.09581,-466.136127,9
131502,OC1CC2=C(C1)C=NN2,1.6186,73.84,-0.2298,0.0192,0.249,0.13991,28.403,-418.029837,-418.02267,-418.021726,-418.061459,9
131503,OC1CC2=C(C1)C=NO2,3.3632,70.66,-0.2412,-0.0084,0.2328,0.126394,27.717,-437.8795,-437.872311,-437.871367,-437.911395,9
131504,OC1CC2=C(C1)N=NN2,3.7422,70.17,-0.2451,-0.0055,0.2396,0.1275,27.589,-434.0647,-434.057638,-434.056694,-434.096328,9
131505,OC1CC2=C(C1)N=NO2,4.5287,67.9,-0.2499,-0.0386,0.2113,0.113043,28.059,-453.92173,-453.914235,-453.913291,-453.953923,9
131506,OC1CC2=CNN=C2C1,2.7789,73.97,-0.2367,0.0141,0.2508,0.139616,28.653,-418.032155,-418.024967,-418.024023,-418.063721,9
131507,OC1CC2=CON=C2C1,2.5968,69.89,-0.2575,-0.0176,0.2399,0.126401,27.661,-437.882195,-437.875175,-437.874231,-437.913724,9
131508,OC1CC2=NNN=C2C1,0.7756,69.86,-0.2557,-0.0121,0.2436,0.127914,27.553,-434.07253,-434.065485,-434.064541,-434.104082,9
131509,OC1CC2=NON=C2C1,4.5775,66.65,-0.2879,-0.0439,0.244,0.113932,27.182,-453.907065,-453.900019,-453.899075,-453.938686,9
131510,OC1CCC2=C1C=NN2,3.0527,73.81,-0.2352,0.0182,0.2534,0.139836,28.673,-418.029829,-418.022417,-418.021473,-418.061861,9
131511,OC1CCC2=C1C=NO2,2.3565,70.14,-0.2531,-0.0143,0.2387,0.12655,27.702,-437.880235,-437.872991,-437.872046,-437.912266,9
131512,OC1CCC2=C1N=NN2,5.2267,70.16,-0.2508,-0.0072,0.2436,0.127358,27.917,-434.063411,-434.056052,-434.055107,-434.095493,9
131513,OC1CCC2=C1N=NO2,2.7209,74.72,-0.2432,-0.0675,0.1757,0.112264,29.877,-453.952054,-453.943804,-453.94286,-453.985395,9
131514,OC1CCC2=C1NN=C2,1.3304,73.83,-0.2346,0.0116,0.2462,0.139912,28.589,-418.029065,-418.021688,-418.020743,-418.061081,9
131515,OC1CCC2=C1NN=N2,4.3071,70.26,-0.2456,-0.0077,0.2379,0.127396,27.824,-434.061502,-434.054193,-434.053249,-434.093478,9
131516,OC1CCC2=C1ON=C2,2.329,70.29,-0.2488,-0.016,0.2328,0.12657,27.649,-437.877898,-437.870651,-437.869707,-437.909855,9
131517,OC1CCC2=C1ON=N2,3.2442,67.58,-0.256,-0.045,0.2111,0.113241,27.992,-453.91986,-453.912285,-453.911341,-453.952172,9
131518,OC1CCC2=CNN=C12,3.6787,74.01,-0.2399,0.0093,0.2492,0.139477,28.917,-418.029648,-418.02218,-418.021236,-418.061643,9
131519,OC1CCC2=CON=C12,2.322,69.93,-0.2565,-0.0173,0.2392,0.126619,27.643,-437.880384,-437.873272,-437.872327,-437.912002,9
131520,OC1CCC2=NNC=C12,1.6804,73.95,-0.241,0.0109,0.2519,0.139633,28.805,-418.031425,-418.024046,-418.023101,-418.063325,9
131521,OC1CCC2=NNN=C12,1.4334,69.84,-0.2599,-0.0161,0.2438,0.127923,27.712,-434.070208,-434.062946,-434.062002,-434.102124,9
131522,OC1CCC2=NOC=C12,1.794,69.85,-0.2608,-0.0211,0.2397,0.126402,27.842,-437.880672,-437.873456,-437.872512,-437.912496,9
131523,OC1CCC2=NON=C12,3.3185,66.21,-0.2909,-0.0491,0.2418,0.114263,26.969,-453.90523,-453.898212,-453.897268,-453.936803,9
131524,OC1CCN2N=CC=C12,1.3632,74.44,-0.2413,0.014,0.2553,0.139679,28.119,-418.034232,-418.026877,-418.025933,-418.066265,9
131525,OC1CCN2N=CN=C12,2.3701,69.45,-0.2575,0.0061,0.2635,0.128535,26.696,-434.096145,-434.089093,-434.088148,-434.127873,9
131526,OC1CCN2N=NC=C12,3.9167,70.04,-0.2576,-0.0051,0.2525,0.127633,27.173,-434.067694,-434.060487,-434.059543,-434.09964,9
131527,OC1CN2C1=NNC2=N,0.6229,69.57,-0.2019,-0.0021,0.1999,0.114314,28.954,-450.08511,-450.077311,-450.076367,-450.117746,9
131528,OC1CN2C1=NNC2=O,3.7883,64.12,-0.2221,0.0062,0.2283,0.102353,27.714,-469.994933,-469.987198,-469.986254,-470.028081,9
131529,OC1CN2C1=NOC2=N,2.9052,65.56,-0.2348,-0.0164,0.2184,0.101653,27.511,-469.945213,-469.937847,-469.936902,-469.97734,9
131530,OC1CN2C1=NOC2=O,5.9993,60.56,-0.2555,-0.0157,0.2398,0.089531,26.45,-489.849757,-489.842397,-489.841453,-489.882393,9
131531,OC1CN2N=C(O)C=C12,1.2111,69.33,-0.2193,0.011,0.2304,0.114276,28.47,-453.921599,-453.914109,-453.913165,-453.95371,9
131532,OC1CN2N=C(O)N=C12,3.5454,64.49,-0.2321,0.005,0.237,0.102566,27.415,-469.980125,-469.972677,-469.971732,-470.012372,9
131533,OC1CN2N=CC(O)=C12,2.4383,69.14,-0.2156,0.0124,0.228,0.113975,28.769,-453.908649,-453.900955,-453.900011,-453.941066,9
131534,OC1CN2N=CC=C2C1,3.0633,74.51,-0.2292,0.0313,0.2605,0.139536,27.931,-418.03395,-418.026763,-418.025819,-418.065776,9
131535,OC1CN2N=CN=C2C1,4.3986,69.68,-0.2497,0.0185,0.2682,0.128157,26.733,-434.09572,-434.088704,-434.08776,-434.127512,9
131536,OC1CN2N=NC(O)=C12,2.1968,65.49,-0.233,-0.0054,0.2276,0.102275,27.518,-469.952346,-469.945015,-469.944071,-469.984349,9
131537,OC1CN2N=NC=C2C1,5.5958,70.16,-0.2459,0.0091,0.255,0.127497,26.994,-434.068169,-434.061122,-434.060177,-434.099925,9
131538,OC1CNC2=C1C=NN2,3.122,70.68,-0.2061,0.0293,0.2355,0.128128,28.508,-434.067944,-434.060515,-434.059571,-434.100105,9
131539,OC1CNC2=C1C=NO2,3.0886,67.69,-0.2163,0.0031,0.2193,0.114918,27.514,-453.922251,-453.915022,-453.914078,-453.954476,9
131540,OC1CNC2=C1N=NN2,5.372,67.43,-0.2185,0.0029,0.2214,0.115458,27.888,-450.100609,-450.093182,-450.092238,-450.133159,9
131541,OC1CNC2=C1N=NO2,3.6048,70.93,-0.2372,-0.0647,0.1725,0.10151,29.205,-470.013843,-470.005728,-470.004784,-470.047025,9
131542,OC1CNC2=C1NN=C2,3.2831,71.51,-0.1924,0.0152,0.2076,0.128211,28.312,-434.061184,-434.053823,-434.052878,-434.09312,9
131543,OC1CNC2=C1NN=N2,3.4429,67.43,-0.2103,-0.0114,0.1989,0.116185,27.211,-450.100223,-450.093109,-450.092165,-450.132102,9
131544,OC1CNC2=C1ON=C2,3.6752,67.31,-0.2182,-0.0218,0.1964,0.114949,27.328,-453.911096,-453.903887,-453.902943,-453.943232,9
131545,OC1CNC2=C1ON=N2,3.7715,64.17,-0.2254,-0.0462,0.1792,0.102032,27.19,-469.952877,-469.945588,-469.944644,-469.984902,9
131546,OC1CNC2=CNN=C12,3.6203,71.24,-0.1959,0.0138,0.2097,0.127932,28.705,-434.065735,-434.05832,-434.057376,-434.097626,9
131547,OC1CNC2=CON=C12,2.3359,66.87,-0.219,-0.0165,0.2025,0.114873,27.465,-453.915466,-453.908295,-453.907351,-453.947308,9
131548,OC1CNC2=NNC=C12,1.7044,71.42,-0.1957,0.0228,0.2185,0.127983,28.657,-434.070151,-434.062757,-434.061813,-434.10196,9
131549,OC1CNC2=NNN=C12,1.8854,67.15,-0.2146,-0.0091,0.2056,0.116347,27.572,-450.109833,-450.102603,-450.101659,-450.141598,9
131550,OC1CNC2=NOC=C12,2.7165,67.07,-0.2287,-0.0084,0.2203,0.115182,27.402,-453.923926,-453.916852,-453.915908,-453.955548,9
131551,OC1CNC2=NON=C12,4.1932,63.43,-0.2408,-0.0384,0.2024,0.102664,26.857,-469.945927,-469.938822,-469.937878,-469.97774,9
131552,OC1COC2=C1C=NN2,1.8529,66.5,-0.2187,0.029,0.2477,0.115683,27.364,-453.944576,-453.937429,-453.936485,-453.976286,9
131553,OC1COC2=C1C=NO2,2.753,63.11,-0.2373,-0.0047,0.2326,0.102574,26.242,-473.796832,-473.789911,-473.788967,-473.828439,9
131554,OC1COC2=C1N=NO2,3.2742,66.66,-0.254,-0.0784,0.1756,0.08906,27.853,-489.889633,-489.881773,-489.880829,-489.922702,9
131555,OC1COC2=C1NN=C2,4.0141,67.58,-0.2091,0.0079,0.217,0.115356,27.436,-453.935834,-453.928586,-453.927642,-453.967772,9
131556,OC1COC2=C1NN=N2,6.2628,63.74,-0.2263,-0.0161,0.2102,0.103206,26.382,-469.971984,-469.964904,-469.963959,-470.003916,9
131557,OC1COC2=C1ON=C2,2.5912,63.57,-0.234,-0.029,0.205,0.102377,26.277,-473.785108,-473.778168,-473.777224,-473.816741,9
131558,OC1COC2=C1ON=N2,3.4545,60.36,-0.2459,-0.0591,0.1868,0.089632,25.988,-489.825699,-489.818739,-489.817794,-489.857373,9
131559,OC1COC2=CNN=C12,2.3852,67.12,-0.2163,0.0045,0.2207,0.115319,27.624,-453.941469,-453.934238,-453.933294,-453.973265,9
131560,OC1COC2=CON=C12,2.551,63.31,-0.2383,-0.0281,0.2102,0.102171,26.484,-473.788719,-473.781703,-473.780759,-473.820473,9
131561,OC1COC2=NNC=C12,3.5148,67.25,-0.2177,0.0142,0.2319,0.115407,27.459,-453.945634,-453.938428,-453.937484,-453.977468,9
131562,OC1COC2=NNN=C12,0.3011,62.89,-0.2399,-0.0202,0.2198,0.103811,26.372,-469.984078,-469.977049,-469.976104,-470.015783,9
131563,OC1COC2=NOC=C12,5.3565,63.29,-0.2527,-0.0152,0.2375,0.102406,26.227,-473.794861,-473.787891,-473.786947,-473.826657,9
131564,OC1COC2=NON=C12,4.2719,59.47,-0.2718,-0.0525,0.2193,0.090189,25.497,-489.817289,-489.810465,-489.809521,-489.848875,9
131565,c1cn[nH]c1C#CCO,3.2833,83.73,-0.2292,-0.0231,0.2061,0.113824,29.795,-416.791639,-416.783098,-416.782154,-416.826629,9
131566,c1cnoc1C#CCO,3.2688,80.04,-0.2401,-0.0403,0.1998,0.100406,28.841,-436.639582,-436.631147,-436.630202,-436.675279,9
131567,c1c([nH]nn1)C#CCO,5.5346,79.23,-0.2455,-0.0382,0.2073,0.101643,28.786,-432.826641,-432.818246,-432.817301,-432.861735,9
131568,c1c(onn1)C#CCO,5.1883,76.3,-0.2562,-0.061,0.1952,0.087962,28.28,-452.680325,-452.671978,-452.671034,-452.715326,9
131569,c1c(cn[nH]1)C#CCO,2.4642,81.94,-0.2237,-0.0029,0.2208,0.113816,29.872,-416.790684,-416.782134,-416.78119,-416.825704,9
131570,c1c(nn[nH]1)C#CCO,3.1486,77.61,-0.2311,-0.0092,0.2219,0.101492,28.89,-432.824543,-432.816117,-432.815173,-432.860453,9
131571,c1c(con1)C#CCO,3.8741,77.29,-0.2439,-0.0301,0.2137,0.10048,28.91,-436.638841,-436.630432,-436.629488,-436.673969,9
131572,c1c(nno1)C#CCO,4.2697,74.23,-0.2525,-0.0492,0.2032,0.087704,28.581,-452.679321,-452.670929,-452.669985,-452.714255,9
131573,c1nc(on1)C#CCO,3.4366,74.72,-0.2646,-0.0569,0.2078,0.088852,27.672,-452.699768,-452.691522,-452.690578,-452.734755,9
131574,c1c[nH]nc1C#CCO,1.8238,81.98,-0.2269,-0.007,0.2199,0.113675,29.894,-416.788893,-416.780343,-416.779399,-416.824092,9
131575,c1[nH]nc(n1)C#CCO,1.4503,76.87,-0.2346,-0.012,0.2226,0.102079,28.666,-432.847688,-432.839299,-432.838355,-432.883034,9
131576,c1c(n[nH]n1)C#CCO,1.6052,77.42,-0.2427,-0.0251,0.2175,0.102242,28.581,-432.830153,-432.821789,-432.820845,-432.865343,9
131577,C(C#Cc1n[nH]nn1)O,1.4509,73.08,-0.2537,-0.0364,0.2174,0.089839,27.661,-448.865813,-448.857581,-448.856637,-448.900969,9
131578,c1conc1C#CCO,4.3415,77.06,-0.2485,-0.031,0.2174,0.100344,28.925,-436.636142,-436.627718,-436.626774,-436.671595,9
131579,c1nc(no1)C#CCO,2.6647,72.49,-0.2597,-0.0447,0.2151,0.088842,27.729,-452.69787,-452.689633,-452.688689,-452.732799,9
131580,c1c(non1)C#CCO,5.4301,73.26,-0.2637,-0.0592,0.2045,0.088254,27.992,-452.660062,-452.651779,-452.650835,-452.695231,9
131581,C(C#Cc1nnon1)O,4.4817,69.69,-0.2749,-0.0799,0.195,0.075719,27.418,-468.701456,-468.693245,-468.6923,-468.736419,9
131582,c1cn[nH]c1C(=O)CO,3.373,70.56,-0.2579,-0.0554,0.2025,0.113273,29.387,-453.966343,-453.958025,-453.957081,-454.000128,9
131583,c1cnoc1C(=O)CO,1.2828,66.88,-0.2678,-0.0748,0.1929,0.099903,28.454,-473.817796,-473.809646,-473.808702,-473.851426,9
131584,c1c(onn1)C(=O)CO,2.3247,63.07,-0.2819,-0.0928,0.1891,0.087236,28.056,-489.856699,-489.848553,-489.847609,-489.890361,9
131585,c1c(cn[nH]1)C(=O)CO,2.4443,69.18,-0.2441,-0.034,0.2101,0.113594,29.214,-453.969765,-453.961531,-453.960587,-454.003389,9
131586,c1c(con1)C(=O)CO,4.2456,65.06,-0.2633,-0.0577,0.2056,0.09999,28.447,-473.816184,-473.807994,-473.80705,-473.850034,9
131587,c1c(nno1)C(=O)CO,0.9563,62.28,-0.2686,-0.0671,0.2015,0.087182,28.256,-489.859728,-489.851548,-489.850603,-489.893328,9
131588,c1nc(on1)C(=O)CO,2.9657,62.0,-0.28,-0.0907,0.1893,0.088127,27.423,-489.873472,-489.865428,-489.864484,-489.90724,9
131589,c1c[nH]nc1C(=O)CO,5.1999,69.42,-0.2426,-0.0372,0.2054,0.11336,29.408,-453.971155,-453.962889,-453.961945,-454.004795,9
131590,c1c(n[nH]n1)C(=O)CO,4.1254,65.11,-0.2567,-0.0536,0.2031,0.101819,28.153,-470.010606,-470.002503,-470.001559,-470.044195,9
131591,c1conc1C(=O)CO,2.0372,64.98,-0.2634,-0.0637,0.1997,0.099965,28.509,-473.81738,-473.809219,-473.808275,-473.85109,9
131592,c1nc(no1)C(=O)CO,3.3634,60.61,-0.2693,-0.0751,0.1942,0.088249,27.415,-489.874534,-489.866483,-489.865539,-489.908412,9
131593,c1c(non1)C(=O)CO,1.9217,61.25,-0.2795,-0.0857,0.1938,0.087739,27.657,-489.839811,-489.831754,-489.83081,-489.873472,9
131594,C(C(=O)c1nnon1)O,3.7841,57.88,-0.2863,-0.1017,0.1846,0.074901,27.337,-505.876811,-505.868721,-505.867777,-505.910637,9
131595,c1cnn(c1)C(=O)CO,2.5834,70.01,-0.263,-0.0442,0.2188,0.113132,28.88,-453.97768,-453.969587,-453.968643,-454.010955,9
131596,c1cn(nn1)C(=O)CO,0.3134,65.39,-0.2783,-0.065,0.2133,0.100741,28.105,-470.00955,-470.001506,-470.000561,-470.042919,9
131597,c1ncn(n1)C(=O)CO,2.7203,64.84,-0.288,-0.0597,0.2283,0.101595,27.718,-470.035856,-470.027887,-470.026943,-470.069139,9
131598,c1nncn1C(=O)CO,5.0886,64.11,-0.2731,-0.0619,0.2111,0.100954,28.08,-470.020423,-470.01236,-470.011416,-470.053874,9
131599,c1nnnn1C(=O)CO,3.0709,60.88,-0.302,-0.0804,0.2216,0.088545,27.233,-486.047743,-486.039783,-486.038839,-486.081128,9
131600,c1cnn(n1)C(=O)CO,4.3762,66.51,-0.2826,-0.061,0.2216,0.101206,27.842,-470.011291,-470.003311,-470.002367,-470.044606,9
131601,c1nnn(n1)C(=O)CO,2.3029,61.78,-0.2959,-0.0827,0.2132,0.088837,27.06,-486.046381,-486.038432,-486.037488,-486.079846,9
131602,C(C(=O)n1nnnn1)O,4.5407,57.84,-0.3121,-0.1024,0.2097,0.075729,26.595,-502.064023,-502.056082,-502.055138,-502.097585,9
131603,OCC(O)C1=CC=NN1,3.9199,70.41,-0.2322,0.0263,0.2586,0.137614,31.32,-455.155763,-455.147242,-455.146298,-455.189604,9
131604,OCC(O)C1=CC=NO1,1.9284,67.5,-0.2611,-0.0261,0.235,0.124379,30.345,-475.005463,-474.997115,-474.996171,-475.039297,9
131605,OCC(O)C1=CN=NN1,4.9472,66.26,-0.2527,-0.001,0.2517,0.125606,30.406,-471.18978,-471.181502,-471.180558,-471.222968,9
131606,OCC(O)C1=CN=NO1,1.4597,64.29,-0.2733,-0.0529,0.2204,0.111648,30.04,-491.046095,-491.037721,-491.036777,-491.079987,9
131607,OCC(O)C1=CNN=C1,3.3694,70.31,-0.241,0.013,0.254,0.137482,31.584,-455.153037,-455.144404,-455.14346,-455.187123,9
131608,OCC(O)C1=CNN=N1,4.5843,66.65,-0.2508,-0.0169,0.234,0.125729,30.09,-471.192607,-471.184367,-471.183423,-471.226458,9
131609,OCC(O)C1=CON=C1,3.22,65.81,-0.2551,-0.0125,0.2426,0.124228,30.713,-474.99884,-474.990412,-474.989468,-475.032484,9
131610,OCC(O)C1=CON=N1,1.818,63.21,-0.2664,-0.0545,0.2119,0.111948,29.725,-491.045343,-491.037088,-491.036144,-491.079174,9
131611,OCC(O)C1=NC=NO1,1.3521,62.53,-0.2674,-0.0401,0.2274,0.112771,29.227,-491.068745,-491.060547,-491.059603,-491.10276,9
131612,OCC(O)C1=NNC=C1,4.8427,70.21,-0.2425,0.0083,0.2508,0.137703,31.312,-455.157296,-455.148844,-455.1479,-455.191165,9
131613,OCC(O)C1=NNN=C1,2.5201,66.13,-0.2555,-0.0189,0.2367,0.126204,30.049,-471.197012,-471.188703,-471.187758,-471.231033,9
131614,OCC(O)C1=NOC=C1,3.0186,66.57,-0.2602,-0.0244,0.2358,0.124366,30.38,-475.005824,-474.997486,-474.996542,-475.039592,9
131615,OCC(O)C1=NOC=N1,2.457,62.36,-0.2664,-0.0398,0.2266,0.112806,29.294,-491.069065,-491.060855,-491.059911,-491.102718,9
131616,OCC(O)C1=NON=C1,1.1207,62.94,-0.2734,-0.059,0.2145,0.112186,29.503,-491.027973,-491.019731,-491.018787,-491.061832,9
131617,OCC(O)C1=NON=N1,2.3492,58.67,-0.2805,-0.0764,0.2041,0.099211,29.488,-507.067246,-507.058773,-507.057829,-507.101334,9
131618,C#Cc1cn[nH]c1CO,3.6624,76.69,-0.2205,0.0038,0.2243,0.112958,30.95,-416.793314,-416.784755,-416.783811,-416.827183,9
131619,c1c(c([nH]n1)CO)C#N,4.8265,70.5,-0.2549,-0.0174,0.2375,0.102873,28.595,-432.900129,-432.891957,-432.891013,-432.934046,9
131620,C#Cc1cnoc1CO,2.6673,72.38,-0.2487,-0.0327,0.2161,0.099854,29.801,-436.641602,-436.633383,-436.632439,-436.675091,9
131621,c1c(c(on1)CO)C#N,1.9176,66.49,-0.2816,-0.0523,0.2293,0.089554,27.685,-452.745186,-452.737309,-452.736365,-452.778537,9
131622,c1c(c([nH]n1)CO)C=O,5.7128,70.84,-0.2464,-0.0397,0.2068,0.113462,29.353,-453.971287,-453.962883,-453.961939,-454.005275,9
131623,c1c(c(on1)CO)C=O,2.9097,66.38,-0.2608,-0.0604,0.2004,0.100461,28.42,-473.819731,-473.811653,-473.810709,-473.853131,9
131624,C(c1c(nno1)C=O)O,4.8737,63.75,-0.2636,-0.0666,0.197,0.087107,28.67,-489.857836,-489.849546,-489.848601,-489.891361,9
131625,c1c(c([nH]n1)CO)CO,4.7579,71.8,-0.2264,0.0253,0.2517,0.136749,32.153,-455.146723,-455.137592,-455.136648,-455.181881,9
131626,c1c(c(on1)CO)CO,3.7772,67.43,-0.2512,-0.0147,0.2365,0.124928,30.036,-475.004562,-474.996377,-474.995433,-475.037727,9
131627,C(c1c(nn[nH]1)CO)O,2.9159,66.89,-0.2506,-0.0068,0.2438,0.125461,30.825,-471.189904,-471.181242,-471.180298,-471.224051,9
131628,C(c1c(onn1)CO)O,1.9321,63.91,-0.2696,-0.0479,0.2217,0.111536,30.528,-491.044314,-491.035551,-491.034607,-491.079015,9
131629,C#Cc1c([nH]nn1)CO,5.8541,72.96,-0.2346,-0.008,0.2266,0.100702,29.883,-432.826968,-432.818566,-432.817622,-432.860982,9
131630,C#Cc1c(onn1)CO,3.0719,69.45,-0.2579,-0.0518,0.2061,0.087034,29.508,-452.681602,-452.673382,-452.672438,-452.714984,9
131631,C(c1c(nno1)C#N)O,3.7151,63.62,-0.2926,-0.0723,0.2202,0.076472,27.626,-468.783037,-468.775083,-468.774139,-468.816401,9
131632,C#Cc1c(cn[nH]1)CO,2.8169,78.12,-0.2291,-0.0203,0.2088,0.112928,30.918,-416.78867,-416.780117,-416.779173,-416.822799,9
131633,c1c(c([nH]n1)C#N)CO,1.8953,71.74,-0.2596,-0.0443,0.2153,0.102682,28.736,-432.891658,-432.883482,-432.882538,-432.925589,9
131634,c1c(c([nH]n1)C=O)CO,3.177,71.94,-0.2565,-0.0652,0.1913,0.113541,29.262,-453.968419,-453.960088,-453.959143,-454.002472,9
131635,C(c1c(c(n[nH]1)O)O)O,1.6006,64.7,-0.1989,0.0265,0.2254,0.112443,32.531,-491.086291,-491.077217,-491.076272,-491.120253,9
131636,C(c1c([nH]nc1O)O)O,1.1478,63.35,-0.2108,0.0415,0.2523,0.114006,31.0,-491.099144,-491.090876,-491.089932,-491.1319,9
131637,C#Cc1c(cno1)CO,4.348,74.64,-0.2455,-0.0455,0.2,0.09972,29.799,-436.636988,-436.628652,-436.627708,-436.67084,9
131638,c1c(c(on1)C#N)CO,4.5988,68.12,-0.2783,-0.0712,0.2071,0.089317,27.761,-452.736813,-452.72882,-452.727876,-452.770528,9
131639,c1c(c(on1)C=O)CO,5.7561,68.12,-0.2715,-0.0831,0.1885,0.099922,28.531,-473.810434,-473.802179,-473.801235,-473.844442,9
131640,C#Cc1c(nno1)CO,2.838,70.9,-0.2666,-0.0706,0.1961,0.087653,28.983,-452.680487,-452.672351,-452.671407,-452.714068,9
131641,C(c1c(onn1)C#N)O,2.7556,64.11,-0.2968,-0.0919,0.2049,0.076898,27.153,-468.777101,-468.769256,-468.768312,-468.810566,9
131642,C(c1c(onn1)C=O)O,3.6432,63.24,-0.2805,-0.0992,0.1813,0.087924,27.775,-489.853665,-489.845659,-489.844714,-489.88705,9
131643,c1c(c2n(n1)CC2)CO,2.769,76.65,-0.2262,0.0324,0.2586,0.13795,29.154,-417.981709,-417.97364,-417.972695,-418.015551,9
131644,C1Cn2c1c(nn2)CO,5.552,72.39,-0.248,0.0004,0.2484,0.126085,28.133,-434.020697,-434.012875,-434.011931,-434.054574,9
131645,OCC1=CC(=N)C=NN1,3.0737,78.54,-0.2066,-0.0303,0.1764,0.126769,29.904,-434.068229,-434.060274,-434.05933,-434.101075,9
131646,OCC1=CC(=N)C=NO1,1.2123,74.5,-0.2443,-0.0607,0.1836,0.11301,29.223,-453.912055,-453.904109,-453.903165,-453.945099,9
131647,OCC1=CC(=N)N=NN1,4.692,74.63,-0.2243,-0.0548,0.1695,0.11398,29.33,-450.094172,-450.086184,-450.08524,-450.127368,9
131648,OCC1=CC(=N)N=NO1,1.2383,72.84,-0.251,-0.0888,0.1622,0.098971,29.995,-469.949443,-469.940971,-469.940027,-469.983412,9
131649,OCC1=CC(=N)NN=C1,3.5201,77.81,-0.2065,-0.045,0.1616,0.125913,30.31,-434.069581,-434.06139,-434.060446,-434.10277,9
131650,OCC1=CC(=N)NN=N1,2.0006,73.97,-0.2415,-0.0772,0.1643,0.11405,29.088,-450.097972,-450.09013,-450.089186,-450.130848,9
131651,OCC1=CC(=N)ON=C1,5.0791,73.96,-0.2347,-0.0671,0.1676,0.112203,29.658,-453.918059,-453.909895,-453.908951,-453.951325,9
131652,OCC1=CC(=N)ON=N1,2.3914,69.95,-0.2599,-0.0958,0.1641,0.099554,29.349,-469.952745,-469.944648,-469.943704,-469.985872,9
131653,C#Cc1cc([nH]n1)CO,4.3875,78.49,-0.2264,0.0003,0.2267,0.112921,30.866,-416.790129,-416.781651,-416.780707,-416.823687,9
131654,c1c([nH]nc1C#N)CO,7.9688,72.07,-0.2617,-0.0265,0.2352,0.102543,28.735,-432.891935,-432.883772,-432.882828,-432.925872,9
131655,C#Cc1cc(on1)CO,2.2498,73.79,-0.2596,-0.0377,0.2218,0.09976,29.835,-436.638922,-436.630672,-436.629728,-436.672372,9
131656,c1c(onc1C#N)CO,4.7657,67.69,-0.2865,-0.063,0.2235,0.089402,27.765,-452.740427,-452.732544,-452.7316,-452.773658,9
131657,c1c(=O)cnoc1CO,2.3847,68.21,-0.2536,-0.0727,0.1809,0.100538,28.406,-473.806992,-473.799152,-473.798208,-473.840043,9
131658,OCC1=CC(=O)N=NO1,3.357,62.35,-0.2658,-0.0644,0.2014,0.08206,33.814,-489.943463,-489.932043,-489.931098,-489.986668,9
131659,c1c(cn[nH]c1=O)CO,4.9295,71.63,-0.2347,-0.0546,0.1802,0.114043,29.013,-453.976856,-453.968913,-453.967969,-454.009871,9
131660,OCC1=CC(=O)NN=N1,1.7173,67.3,-0.2594,-0.0793,0.1801,0.101801,28.134,-470.003802,-469.996115,-469.99517,-470.036435,9
131661,c1c(cnoc1=O)CO,6.9674,67.79,-0.2648,-0.0791,0.1858,0.100098,28.632,-473.819299,-473.811335,-473.810391,-473.852362,9
131662,OCC1=CC(=O)ON=N1,3.4469,64.26,-0.2825,-0.1127,0.1698,0.087709,28.053,-489.850941,-489.843093,-489.842149,-489.883996,9
131663,c1c([nH]nc1C=O)CO,6.7659,72.01,-0.2444,-0.044,0.2003,0.113079,29.469,-453.963012,-453.954565,-453.953621,-453.997425,9
131664,c1c(onc1C=O)CO,4.3679,66.88,-0.269,-0.0754,0.1936,0.099839,28.626,-473.811871,-473.803617,-473.802673,-473.845727,9
131665,c1c([nH]nc1CO)CO,2.468,72.4,-0.2282,0.0263,0.2545,0.136616,32.306,-455.150289,-455.141129,-455.140185,-455.185331,9
131666,c1c(noc1CO)CO,1.5579,68.04,-0.2592,-0.0155,0.2437,0.123805,31.16,-475.004104,-474.995253,-474.994309,-475.038958,9
131667,c1cnn(c1CO)C=O,5.0557,71.15,-0.2559,-0.0491,0.2068,0.112982,29.083,-453.966519,-453.958271,-453.957327,-453.999975,9
131668,OCC1=CC=NNC1=N,0.4381,76.88,-0.2095,-0.0461,0.1634,0.126314,30.099,-434.074238,-434.066197,-434.065253,-434.106987,9
131669,c1cn[nH]c(=O)c1CO,2.1359,71.33,-0.2354,-0.0554,0.18,0.114391,28.811,-453.981126,-453.973282,-453.972338,-454.013833,9
131670,OCC1=CC=NOC1=N,2.9634,72.93,-0.2381,-0.0686,0.1695,0.112548,29.505,-453.922261,-453.914204,-453.91326,-453.955204,9
131671,c1cnoc(=O)c1CO,4.7457,67.48,-0.2652,-0.0804,0.1848,0.100391,28.468,-473.822877,-473.814995,-473.814051,-473.855703,9
131672,c1c(cn(n1)C=O)CO,3.5327,71.85,-0.2607,-0.0513,0.2094,0.113309,28.856,-453.969365,-453.961247,-453.960303,-454.002876,9
131673,c1c(nnn1C=O)CO,5.3763,67.71,-0.2673,-0.0673,0.2,0.100402,28.432,-470.002438,-469.994191,-469.993247,-470.036254,9
131674,c1c(nnc(n1)O)CO,3.5486,67.16,-0.2357,-0.0697,0.166,0.101517,28.266,-470.014761,-470.006897,-470.005953,-470.048192,9
131675,c1c(n(nn1)C=O)CO,6.5626,66.74,-0.2716,-0.071,0.2006,0.100421,28.422,-469.997745,-469.989504,-469.98856,-470.031339,9
131676,OCC1=CN=NNC1=N,2.249,72.91,-0.2339,-0.0652,0.1687,0.113824,29.341,-450.098029,-450.090046,-450.089102,-450.130833,9
131677,c1c(c(=O)[nH]nn1)CO,2.2175,67.45,-0.2574,-0.0748,0.1827,0.101805,28.12,-470.003387,-469.995578,-469.994634,-470.036178,9
131678,OCC1=CN=NOC1=N,3.2353,69.61,-0.2601,-0.0918,0.1683,0.099493,29.523,-469.954156,-469.945928,-469.944984,-469.987322,9
131679,c1c(c(=O)onn1)CO,4.5881,64.08,-0.278,-0.1031,0.1749,0.087317,28.458,-489.853049,-489.845006,-489.844062,-489.886066,9
131680,C#Cc1c(c[nH]n1)CO,2.3719,76.29,-0.2284,-0.0042,0.2243,0.112761,31.048,-416.787955,-416.779369,-416.778425,-416.82216,9
131681,c1c(c(n[nH]1)C#N)CO,5.4614,70.25,-0.26,-0.028,0.232,0.102658,28.755,-432.893315,-432.885149,-432.884204,-432.927187,9
131682,c1c(c(n[nH]1)C=O)CO,5.0944,70.52,-0.2465,-0.0473,0.1992,0.113186,29.522,-453.962552,-453.954139,-453.953194,-453.996502,9
131683,c1c(c(n[nH]1)CO)CO,1.852,70.7,-0.2316,0.0236,0.2551,0.136845,32.327,-455.150649,-455.141537,-455.140593,-455.185686,9
131684,OCC1=CNN=CC1=N,2.4899,77.39,-0.2029,-0.0268,0.1761,0.126495,30.228,-434.068243,-434.060122,-434.059178,-434.101127,9
131685,OCC1=CNN=NC1=N,4.1965,73.5,-0.2202,-0.0504,0.1698,0.113753,29.65,-450.094596,-450.086483,-450.085539,-450.127672,9
131686,C#Cc1c(con1)CO,4.1963,71.81,-0.26,-0.035,0.225,0.099648,29.917,-436.63524,-436.626865,-436.625921,-436.669036,9
131687,c1c(c(no1)C#N)CO,4.8879,66.09,-0.281,-0.0609,0.22,0.089298,27.847,-452.736904,-452.728891,-452.727947,-452.770472,9
131688,c1c(c(no1)C=O)CO,5.7013,65.75,-0.2687,-0.075,0.1937,0.099714,28.716,-473.806537,-473.798184,-473.79724,-473.840536,9
131689,c1c(c(no1)CO)CO,2.8284,66.69,-0.2523,-0.0087,0.2436,0.123818,31.192,-475.000733,-474.991859,-474.990914,-475.035357,9
131690,OCC1=CON=CC1=N,1.5958,72.69,-0.2356,-0.054,0.1817,0.112965,29.308,-453.91167,-453.903662,-453.902718,-453.944614,9
131691,c1c(=O)c(con1)CO,2.6591,67.11,-0.2519,-0.0665,0.1853,0.100528,28.46,-473.80689,-473.798974,-473.798029,-473.839864,9
131692,OCC1=CON=NC1=N,2.6195,69.99,-0.2451,-0.0794,0.1657,0.099452,29.639,-469.947551,-469.939286,-469.938342,-469.98091,9
131693,OCC1=CON=NC1=O,4.5123,62.67,-0.2589,-0.0559,0.2031,0.082106,33.961,-489.928817,-489.917062,-489.916117,-489.972703,9
131694,OCC1=NC(=N)C=NO1,2.7616,69.3,-0.2766,-0.0774,0.1993,0.100834,28.225,-469.973956,-469.966105,-469.965161,-470.007125,9
131695,OCC1=NC(=N)N=NO1,2.1813,62.65,-0.2615,-0.0552,0.2064,0.081928,34.988,-486.117539,-486.105753,-486.104809,-486.159998,9
131696,OCC1=NC(=N)NN=C1,4.4865,74.08,-0.2247,-0.0673,0.1575,0.113462,29.519,-450.111749,-450.10359,-450.102646,-450.145217,9
131697,OCC1=NC(=N)NN=N1,3.6599,70.01,-0.2656,-0.0993,0.1663,0.101647,28.276,-466.151378,-466.143616,-466.142672,-466.184201,9
131698,OCC1=NC(=N)ON=C1,3.2162,70.05,-0.2676,-0.103,0.1646,0.100268,28.405,-469.96973,-469.961884,-469.96094,-470.002943,9
131699,OCC1=NC(=N)ON=N1,1.4205,66.76,-0.2871,-0.1244,0.1627,0.087241,28.356,-486.00389,-485.995851,-485.994907,-486.037785,9
131700,C#Cc1nc([nH]n1)CO,4.0002,73.35,-0.2393,-0.0104,0.2289,0.101101,29.786,-432.85272,-432.844261,-432.843317,-432.887199,9
131701,C#Cc1nc(on1)CO,1.0003,68.91,-0.2764,-0.0541,0.2222,0.087967,28.772,-452.702608,-452.694439,-452.693495,-452.736085,9
131702,C(c1nc(no1)C#N)O,3.7138,62.98,-0.3067,-0.0804,0.2264,0.077547,26.762,-468.800801,-468.793001,-468.792057,-468.834073,9
131703,c1c(=O)nc(on1)CO,2.3642,63.35,-0.2764,-0.0901,0.1863,0.08831,27.453,-489.871191,-489.863399,-489.862455,-489.904471,9
131704,OCC1=NC(=O)N=NO1,1.5197,57.25,-0.2752,-0.0531,0.2221,0.07136,32.747,-506.027211,-506.015816,-506.014872,-506.070159,9
131705,c1c(nc(=O)[nH]n1)CO,4.0681,68.03,-0.2679,-0.0909,0.177,0.10228,27.644,-470.031737,-470.024181,-470.023237,-470.064308,9
131706,C(c1nc(=O)[nH]nn1)O,2.4807,64.22,-0.2759,-0.11,0.1659,0.089652,27.089,-486.05879,-486.051224,-486.05028,-486.091452,9
131707,c1c(nc(=O)on1)CO,7.0376,64.18,-0.2723,-0.1018,0.1704,0.087664,27.845,-489.862656,-489.854708,-489.853763,-489.896134,9
131708,C(c1nc(=O)onn1)O,5.4089,60.76,-0.2819,-0.1235,0.1584,0.074889,27.559,-505.897725,-505.889733,-505.888789,-505.931422,9
131709,C(c1nc(no1)C=O)O,3.3961,61.96,-0.2795,-0.0885,0.191,0.088224,27.58,-489.875288,-489.867126,-489.866182,-489.909492,9
131710,C(c1nc(on1)CO)O,1.0464,63.24,-0.2864,-0.0337,0.2526,0.112076,30.132,-491.071155,-491.062409,-491.061465,-491.105778,9
131711,c1c(nnc(n1)CO)O,2.8875,67.67,-0.2521,-0.0827,0.1694,0.101542,28.114,-470.015474,-470.007787,-470.006843,-470.048426,9
131712,c1nc(n(n1)C=O)CO,3.35,65.57,-0.282,-0.0649,0.2171,0.102069,27.683,-470.031886,-470.024019,-470.023075,-470.064904,9
131713,OCC1=NC=NNC1=N,3.3691,73.14,-0.2366,-0.0753,0.1613,0.114366,28.998,-450.125934,-450.118144,-450.1172,-450.15851,9
131714,c1nc(c(=O)[nH]n1)CO,0.3553,67.74,-0.2478,-0.0749,0.173,0.102134,28.046,-470.022893,-470.015131,-470.014187,-470.055631,9
131715,OCC1=NC=NOC1=N,1.101,68.95,-0.2703,-0.0991,0.1713,0.100542,28.448,-469.972455,-469.964593,-469.963649,-470.005378,9
131716,c1nc(c(=O)on1)CO,2.3348,63.95,-0.2815,-0.1133,0.1682,0.088308,27.498,-489.86991,-489.862194,-489.86125,-489.902685,9
131717,c1cn(nc1CO)C=O,3.653,72.47,-0.2622,-0.0462,0.2161,0.112877,29.116,-453.971226,-453.962995,-453.962051,-454.005007,9
131718,c1nc(nn1C=O)CO,3.677,67.12,-0.2773,-0.0693,0.208,0.101711,27.738,-470.032376,-470.024432,-470.023488,-470.065806,9
131719,c1c(nn(n1)C=O)CO,4.9122,68.63,-0.2764,-0.0645,0.2119,0.101225,27.979,-470.012086,-470.003953,-470.003008,-470.046095,9
131720,C(c1nnn(n1)C=O)O,2.5089,63.63,-0.2942,-0.0941,0.2001,0.089079,27.075,-486.047762,-486.039814,-486.038869,-486.081453,9
131721,c1c2n(nc1CO)CC2,1.8208,77.61,-0.2278,0.0319,0.2597,0.137725,29.344,-417.984011,-417.975919,-417.974974,-418.017578,9
131722,C1Cn2c1nc(n2)CO,5.003,72.18,-0.2504,0.0129,0.2632,0.126474,28.029,-434.047436,-434.039627,-434.038683,-434.080786,9
131723,C(c1[nH]c(nn1)CO)O,4.8155,67.73,-0.238,0.0231,0.2611,0.124682,31.323,-471.209016,-471.200019,-471.199075,-471.243873,9
131724,C(c1nnc(o1)CO)O,0.4705,64.23,-0.2795,-0.027,0.2524,0.112455,29.917,-491.078668,-491.069963,-491.069019,-491.113738,9
131725,C#Cc1cc(n[nH]1)CO,0.8493,79.67,-0.2303,-0.0181,0.2121,0.112793,31.019,-416.790798,-416.782258,-416.781314,-416.824656,9
131726,c1c(n[nH]c1C#N)CO,3.7962,73.0,-0.2615,-0.0426,0.2189,0.102527,28.845,-432.893817,-432.885643,-432.884698,-432.927588,9
131727,OCC1=NNC(=N)C=C1,3.3086,78.72,-0.2063,-0.0482,0.1581,0.125617,30.422,-434.066044,-434.0578,-434.056856,-434.099475,9
131728,OCC1=NNC(=N)C=N1,1.5382,74.34,-0.2292,-0.0828,0.1464,0.114544,29.067,-450.12155,-450.113686,-450.112742,-450.154511,9
131729,OCC1=NNC(=N)N=C1,4.3617,74.6,-0.2189,-0.0733,0.1456,0.11387,29.317,-450.117009,-450.108815,-450.107871,-450.151188,9
131730,c1cc(=O)[nH]nc1CO,4.7646,72.46,-0.2331,-0.0586,0.1745,0.113715,29.119,-453.972705,-453.964693,-453.963749,-454.006081,9
131731,c1c(=O)[nH]nc(n1)CO,3.0326,68.55,-0.2479,-0.0808,0.1671,0.101812,28.28,-470.019532,-470.011675,-470.010731,-470.052501,9
131732,c1c(n[nH]c(=O)n1)CO,5.4762,68.32,-0.2516,-0.0823,0.1693,0.101744,28.156,-470.019175,-470.011229,-470.010284,-470.052913,9
131733,c1c(n[nH]c1C=O)CO,2.7858,72.79,-0.255,-0.0629,0.1921,0.113373,29.382,-453.972035,-453.96367,-453.962726,-454.006096,9
131734,C(c1c(c([nH]n1)O)O)O,1.3145,63.87,-0.1965,0.0258,0.2223,0.113379,31.686,-491.086026,-491.077494,-491.07655,-491.119048,9
131735,C#Cc1c[nH]nc1CO,3.7911,76.13,-0.231,-0.0068,0.2243,0.112746,31.169,-416.793576,-416.784968,-416.784023,-416.827465,9
131736,c1c(c(n[nH]1)CO)C#N,5.87,70.29,-0.2644,-0.024,0.2404,0.103046,28.584,-432.897654,-432.889617,-432.888673,-432.931571,9
131737,c1c(c(n[nH]1)CO)C=O,3.6947,69.76,-0.2451,-0.0432,0.2019,0.113943,29.264,-453.972004,-453.963823,-453.962879,-454.005377,9
131738,OCC1=NNC=CC1=N,3.0643,77.68,-0.205,-0.0192,0.1858,0.126125,30.418,-434.064512,-434.056395,-434.055451,-434.097369,9
131739,C#Cc1c(n[nH]n1)CO,1.3654,72.02,-0.2493,-0.0307,0.2186,0.101425,29.675,-432.831372,-432.823078,-432.822133,-432.865152,9
131740,C(c1c(n[nH]n1)C#N)O,5.1999,66.19,-0.2828,-0.0507,0.2321,0.091294,27.404,-448.933062,-448.925205,-448.924261,-448.966893,9
131741,C(c1c(n[nH]n1)C=O)O,3.8931,65.65,-0.2552,-0.0619,0.1933,0.102102,28.148,-470.006312,-469.99826,-469.997315,-470.039768,9
131742,C(c1c(n[nH]n1)CO)O,2.6104,66.44,-0.262,-0.0116,0.2505,0.126644,30.051,-471.198694,-471.190492,-471.189547,-471.231736,9
131743,C#Cc1cc(no1)CO,2.7122,76.1,-0.2476,-0.0433,0.2043,0.099612,29.91,-436.639114,-436.63078,-436.629836,-436.672749,9
131744,c1c(noc1C#N)CO,5.3348,69.31,-0.2836,-0.0696,0.214,0.089196,27.872,-452.738893,-452.730898,-452.729954,-452.772429,9
131745,OCC1=NOC(=N)C=C1,2.5558,74.44,-0.2481,-0.081,0.167,0.112155,29.658,-453.921752,-453.913596,-453.912651,-453.95502,9
131746,OCC1=NOC(=N)C=N1,1.0306,70.22,-0.2675,-0.1018,0.1657,0.100188,28.822,-469.968497,-469.960352,-469.959408,-470.002078,9
131747,OCC1=NOC(=N)N=C1,5.3495,70.44,-0.254,-0.0941,0.1599,0.099835,28.862,-469.957579,-469.949401,-469.948456,-469.991847,9
131748,C#Cc1nc(no1)CO,2.7386,70.46,-0.2803,-0.0683,0.212,0.088396,28.495,-452.702393,-452.694382,-452.693438,-452.735676,9
131749,C(c1nc(on1)C#N)O,2.2114,64.25,-0.3024,-0.0964,0.206,0.077781,26.642,-468.797629,-468.789927,-468.788982,-468.830762,9
131750,c1cc(=O)onc1CO,6.7979,68.52,-0.2646,-0.0828,0.1817,0.099774,28.795,-473.814133,-473.806107,-473.805163,-473.847347,9
131751,c1c(=O)onc(n1)CO,2.3049,64.3,-0.2783,-0.1175,0.1608,0.088065,27.834,-489.865354,-489.857456,-489.856512,-489.898456,9
131752,c1c(noc(=O)n1)CO,6.9887,64.35,-0.2737,-0.1071,0.1666,0.087729,27.852,-489.859244,-489.851262,-489.850317,-489.89298,9
131753,c1c(noc1C=O)CO,5.2327,68.75,-0.2714,-0.0809,0.1905,0.099832,28.622,-473.814148,-473.805875,-473.804931,-473.848084,9
131754,C(c1nc(on1)C=O)O,2.5161,63.15,-0.2947,-0.1063,0.1883,0.088497,27.413,-489.876505,-489.868495,-489.86755,-489.910118,9
131755,C#Cc1conc1CO,2.9493,71.86,-0.252,-0.0339,0.2181,0.099676,30.013,-436.641155,-436.632818,-436.631874,-436.674657,9
131756,c1c(c(no1)CO)C#N,2.691,66.15,-0.2865,-0.0531,0.2334,0.089765,27.652,-452.743378,-452.735528,-452.734584,-452.776771,9
131757,c1c(c(no1)CO)C=O,1.5063,65.33,-0.2621,-0.0639,0.1982,0.100519,28.445,-473.818226,-473.810127,-473.809183,-473.851657,9
131758,OCC1=NOC=CC1=N,4.3447,72.66,-0.2496,-0.0576,0.192,0.112547,29.447,-453.915354,-453.907155,-453.906211,-453.950182,9
131759,c1conc(c1=O)CO,0.8941,67.48,-0.2503,-0.0627,0.1876,0.100189,28.638,-473.804273,-473.796371,-473.795427,-473.837147,9
131760,OCC1=NOC=NC1=N,2.5705,67.82,-0.2742,-0.0677,0.2064,0.101079,28.393,-469.976171,-469.968243,-469.967299,-470.009226,9
131761,c1nc(=O)c(no1)CO,1.382,62.72,-0.2641,-0.0753,0.1888,0.088421,27.619,-489.863346,-489.855533,-489.854589,-489.896359,9
131762,C#Cc1c(non1)CO,2.4686,67.99,-0.2778,-0.064,0.2138,0.087898,28.805,-452.661217,-452.653131,-452.652187,-452.694804,9
131763,C(c1c(non1)C#N)O,3.2584,62.42,-0.3116,-0.0896,0.222,0.077397,26.834,-468.759853,-468.752125,-468.751181,-468.793145,9
131764,C(c1c(non1)C=O)O,1.6865,61.64,-0.2896,-0.1042,0.1853,0.088911,26.921,-489.843814,-489.836279,-489.835335,-489.876273,9
131765,C(c1c(non1)CO)O,2.9363,62.86,-0.2812,-0.0505,0.2308,0.112877,29.373,-491.031359,-491.02328,-491.022336,-491.064334,9
131766,OCC1=NON=CC1=N,3.2893,69.78,-0.2642,-0.0764,0.1878,0.099853,28.953,-469.91896,-469.910966,-469.910022,-469.951977,9
131767,c1c(=O)c(non1)CO,1.083,64.24,-0.2708,-0.1034,0.1674,0.087567,28.029,-489.814897,-489.807029,-489.806084,-489.847825,9
131768,OCC1=NON=NC1=N,1.2829,66.19,-0.2789,-0.1034,0.1754,0.086938,28.795,-485.957544,-485.9494,-485.948456,-485.991071,9
131769,C(c1c(=O)nnon1)O,3.1746,60.99,-0.2658,-0.1126,0.1532,0.074169,28.169,-505.841308,-505.833211,-505.832266,-505.874885,9
131770,OCC1CC2=CC=NN12,3.0735,74.77,-0.2435,0.0195,0.2629,0.138684,28.395,-417.987607,-417.980082,-417.979138,-418.02023,9
131771,OCC1CC2=CN=NN12,4.7531,70.99,-0.2583,0.0016,0.2599,0.126314,27.74,-434.021198,-434.013687,-434.012743,-434.053881,9
131772,OCC1CC2=NC=NN12,2.6333,69.9,-0.261,0.0071,0.2681,0.126964,27.433,-434.045191,-434.037728,-434.036784,-434.078018,9
131773,OCC1CN2N=CC=C12,1.442,75.14,-0.2407,0.0225,0.2632,0.138365,28.781,-417.982765,-417.97497,-417.974026,-418.015842,9
131774,OCC1CN2N=CN=C12,2.752,70.15,-0.2601,0.0089,0.269,0.126969,27.521,-434.04184,-434.034242,-434.033298,-434.074909,9
131775,OCC1CN2N=NC=C12,3.8584,71.15,-0.2573,0.0009,0.2582,0.126189,27.949,-434.016657,-434.009006,-434.008062,-434.049505,9
131776,c1c(c([nH]n1)CCO)O,3.1629,71.18,-0.2109,0.0202,0.2311,0.136332,32.776,-455.149609,-455.140374,-455.13943,-455.184753,9
131777,C(CO)c1c(nn[nH]1)O,2.4834,67.68,-0.2251,-0.0035,0.2216,0.125118,31.12,-471.196705,-471.187994,-471.18705,-471.231282,9
131778,C(CO)c1c(nno1)O,2.4672,65.0,-0.2411,-0.0394,0.2017,0.111254,30.614,-491.051344,-491.042591,-491.041647,-491.085949,9
131779,c1c(c([nH]n1)O)CCO,4.2021,70.53,-0.1996,0.0474,0.2469,0.137996,31.09,-455.165824,-455.15759,-455.156646,-455.198973,9
131780,c1c([nH]nc1O)CCO,2.2009,71.36,-0.2174,0.027,0.2445,0.136798,32.419,-455.162924,-455.153933,-455.152989,-455.197797,9
131781,c1c(onc1O)CCO,1.6168,68.17,-0.249,-0.0024,0.2466,0.12396,31.036,-475.016641,-475.007978,-475.007034,-475.051013,9
131782,c1c(nncn1)CCO,1.504,73.35,-0.2391,-0.075,0.1641,0.125382,29.007,-434.068684,-434.060509,-434.059565,-434.102779,9
131783,c1c(ncnn1)CCO,2.8626,73.47,-0.2388,-0.0736,0.1652,0.125492,28.947,-434.069534,-434.061386,-434.060442,-434.103486,9
131784,c1c(nnnn1)CCO,4.0807,69.95,-0.2572,-0.0923,0.165,0.111718,28.93,-450.063057,-450.054754,-450.05381,-450.097364,9
131785,c1c(c(n[nH]1)O)CCO,2.0063,70.54,-0.219,0.0258,0.2447,0.137076,32.396,-455.161441,-455.152552,-455.151608,-455.195723,9
131786,c1c(c(no1)O)CCO,1.5929,66.73,-0.2534,-0.005,0.2484,0.124322,30.903,-475.012138,-475.00359,-475.002646,-475.046198,9
131787,C(CO)c1[nH]nc(n1)O,2.7232,67.02,-0.2331,0.0107,0.2437,0.125793,30.891,-471.230075,-471.221451,-471.220507,-471.264546,9
131788,C(CO)c1nc(no1)O,2.8892,63.5,-0.2633,-0.0197,0.2436,0.112454,29.894,-491.083079,-491.074534,-491.07359,-491.117835,9
131789,c1cnnc(n1)CCO,3.2409,72.98,-0.238,-0.0746,0.1634,0.124998,29.197,-434.068988,-434.060794,-434.05985,-434.10296,9
131790,c1nc(nnn1)CCO,3.1922,68.5,-0.2562,-0.0951,0.1611,0.112328,28.685,-450.094197,-450.085936,-450.084992,-450.128534,9
131791,C(CO)c1[nH]c(=O)[nH]n1,3.1138,66.99,-0.2216,0.0213,0.2429,0.12516,31.326,-471.244991,-471.236072,-471.235128,-471.280087,9
131792,c1c(n[nH]c1O)CCO,3.3823,71.01,-0.217,0.0396,0.2565,0.136374,32.768,-455.157477,-455.148342,-455.147398,-455.192327,9
131793,c1c(c(n[nH]1)CCO)O,2.0673,71.06,-0.1964,0.0319,0.2282,0.137746,31.555,-455.161116,-455.152779,-455.151835,-455.194284,9
131794,C(CO)c1c(n[nH]n1)O,2.0316,66.84,-0.2333,0.0006,0.2339,0.125264,31.305,-471.202647,-471.193842,-471.192897,-471.237086,9
131795,OCCC1=NOC(=N)O1,3.0168,65.05,-0.2533,-0.0081,0.2452,0.111561,29.87,-491.066279,-491.057746,-491.056801,-491.100719,9
131796,C(CO)c1[nH]c(=O)on1,4.8373,63.41,-0.2564,-0.0012,0.2552,0.112314,30.031,-491.101249,-491.09266,-491.091715,-491.135834,9
131797,C(CO)c1noc(=O)o1,4.3052,59.89,-0.2845,-0.0171,0.2674,0.099691,28.652,-510.973226,-510.964909,-510.963964,-511.007517,9
131798,c1cn[nH]c1CCCO,3.7117,78.26,-0.2316,0.0257,0.2573,0.160807,32.58,-419.225117,-419.215941,-419.214997,-419.260896,9
131799,c1cnoc1CCCO,3.9641,75.13,-0.2519,-0.0071,0.2448,0.147588,31.562,-439.078511,-439.069532,-439.068588,-439.11385,9
131800,c1c([nH]nn1)CCCO,5.7902,74.38,-0.2501,0.0023,0.2525,0.148687,31.55,-435.261342,-435.252326,-435.251381,-435.296906,9
131801,c1c(onn1)CCCO,4.9064,70.95,-0.2684,-0.0338,0.2346,0.134934,31.144,-455.120156,-455.111171,-455.110227,-455.155557,9
131802,c1c(cn[nH]1)CCCO,2.9411,77.85,-0.233,0.0262,0.2591,0.160765,32.623,-419.222618,-419.213433,-419.212489,-419.258419,9
131803,c1c(nn[nH]1)CCCO,4.2849,74.42,-0.25,0.0018,0.2518,0.148602,31.638,-435.261804,-435.252797,-435.251853,-435.297346,9
131804,c1c(con1)CCCO,4.319,73.98,-0.2546,-0.0087,0.2459,0.147649,31.529,-439.072957,-439.063991,-439.063047,-439.108316,9
131805,c1c(nno1)CCCO,4.0462,70.21,-0.2674,-0.0357,0.2318,0.134985,31.079,-455.117126,-455.108176,-455.107232,-455.15258,9
131806,c1nc([nH]n1)CCCO,1.9099,73.77,-0.2557,0.0119,0.2676,0.149674,31.182,-435.290442,-435.281556,-435.280612,-435.326021,9
131807,c1nc(on1)CCCO,3.0836,70.47,-0.276,-0.0225,0.2536,0.136169,30.381,-455.143799,-455.134951,-455.134006,-455.179451,9
131808,c1c[nH]nc1CCCO,1.3794,78.18,-0.24,0.0276,0.2676,0.160688,32.709,-419.225721,-419.216567,-419.215623,-419.261283,9
131809,c1[nH]nc(n1)CCCO,1.9286,73.93,-0.2565,0.0121,0.2686,0.149316,31.394,-435.289601,-435.280656,-435.279711,-435.324891,9
131810,c1c(n[nH]n1)CCCO,1.6676,73.91,-0.2586,-0.0006,0.2579,0.149348,31.351,-435.267535,-435.258564,-435.25762,-435.303199,9
131811,C(Cc1n[nH]nn1)CO,2.4959,70.2,-0.2688,-0.0245,0.2443,0.137123,30.379,-451.308236,-451.299406,-451.298461,-451.34383,9
131812,c1conc1CCCO,2.8138,74.27,-0.2613,-0.0061,0.2552,0.147567,31.624,-439.076811,-439.067855,-439.06691,-439.112087,9
131813,c1nc(no1)CCCO,1.5639,70.05,-0.2698,-0.023,0.2468,0.136209,30.404,-455.142292,-455.133525,-455.132581,-455.177301,9
131814,c1c(non1)CCCO,4.5185,70.43,-0.2773,-0.0415,0.2358,0.135496,30.684,-455.100944,-455.092095,-455.091151,-455.136283,9
131815,C(Cc1nnon1)CO,3.9305,67.01,-0.2782,-0.0688,0.2095,0.123115,30.059,-471.145833,-471.137067,-471.136123,-471.180995,9
131816,c1cnn(c1)CCCO,1.0981,78.29,-0.2387,0.0225,0.2613,0.16087,31.994,-419.221302,-419.212345,-419.211401,-419.256584,9
131817,c1cn(nn1)CCCO,3.0793,74.16,-0.2574,0.0001,0.2575,0.148803,31.047,-435.257636,-435.24881,-435.247866,-435.292899,9
131818,c1ncn(n1)CCCO,4.2822,73.76,-0.2606,0.0104,0.271,0.14943,30.752,-435.282769,-435.273924,-435.27298,-435.317965,9
131819,c1nncn1CCCO,7.1665,73.16,-0.2473,0.0184,0.2657,0.148602,31.162,-435.270227,-435.261219,-435.260274,-435.306171,9
131820,c1nnnn1CCCO,4.6803,69.87,-0.2827,-0.016,0.2667,0.136756,30.103,-451.298833,-451.29009,-451.289146,-451.334156,9
131821,c1cnn(n1)CCCO,1.6977,74.75,-0.2567,0.0002,0.2569,0.149117,30.831,-435.264728,-435.255811,-435.254867,-435.300681,9
131822,c1nnn(n1)CCCO,3.8492,70.59,-0.2802,-0.0223,0.2579,0.137136,29.867,-451.304102,-451.295362,-451.294418,-451.339411,9
131823,C(Cn1nnnn1)CO,6.1017,66.76,-0.2884,-0.0437,0.2446,0.124204,29.278,-467.325257,-467.316519,-467.315575,-467.361105,9
131824,c1c(cn(n1)CCO)O,0.7222,71.77,-0.2099,0.0204,0.2303,0.136536,32.111,-455.146109,-455.13715,-455.136206,-455.180756,9
131825,c1c(nnn1CCO)O,1.7887,67.94,-0.2283,-0.0039,0.2244,0.124889,30.75,-471.192319,-471.18372,-471.182776,-471.226673,9
131826,c1cn(nc1O)CCO,1.3298,71.73,-0.2157,0.0241,0.2397,0.136962,31.715,-455.157881,-455.149171,-455.148226,-455.192189,9
131827,c1nc(nn1CCO)O,1.7839,67.19,-0.234,0.0086,0.2426,0.125771,30.329,-471.222937,-471.214442,-471.213498,-471.257071,9
131828,c1n[nH]c(=O)n1CCO,3.1541,66.19,-0.2178,0.0218,0.2396,0.125827,30.289,-471.238571,-471.230087,-471.229142,-471.272564,9
131829,OCCN1C=NOC1=N,4.187,67.71,-0.2193,0.0077,0.2269,0.124728,30.34,-471.187626,-471.179172,-471.178227,-471.221808,9
131830,c1noc(=O)n1CCO,5.8809,62.65,-0.25,-0.0015,0.2485,0.112939,28.999,-491.094403,-491.086219,-491.085275,-491.128197,9
131831,c1c(nn(n1)CCO)O,2.0269,68.05,-0.2315,-0.0006,0.2309,0.125153,30.618,-471.198579,-471.189889,-471.188944,-471.233311,9
131832,c1cnn(c1O)CCO,4.4184,71.39,-0.2275,0.0257,0.2532,0.137425,31.052,-455.158666,-455.150272,-455.149328,-455.192378,9
131833,c1nc(n(n1)CCO)O,1.1533,66.28,-0.2404,0.0232,0.2636,0.12582,30.316,-471.22375,-471.215202,-471.214257,-471.258151,9
131834,c1[nH]c(=O)n(n1)CCO,3.4527,67.15,-0.2289,0.0012,0.2302,0.126287,29.697,-471.241231,-471.233109,-471.232164,-471.274738,9
131835,OCCN1N=COC1=N,0.7061,67.58,-0.2109,0.0084,0.2193,0.124611,30.422,-471.19926,-471.190679,-471.189735,-471.233835,9
131836,c1nn(c(=O)o1)CCO,1.8034,62.38,-0.2404,0.0014,0.2417,0.112936,29.021,-491.107806,-491.099482,-491.098538,-491.142291,9
131837,C(CO)n1nc(nn1)O,1.6714,64.2,-0.2583,-0.0261,0.2322,0.113492,29.398,-487.241539,-487.233172,-487.232228,-487.275714,9
131838,c1c(n(nn1)CCO)O,3.1783,67.02,-0.2359,0.0101,0.246,0.124604,31.012,-471.187188,-471.178419,-471.177475,-471.221769,9
131839,OCCN1N=NNC1=N,2.9108,68.78,-0.2236,-0.0282,0.1955,0.125442,30.534,-467.347849,-467.339408,-467.338464,-467.381874,9
131840,C(CO)n1c(=O)[nH]nn1,1.1905,63.67,-0.2569,-0.0364,0.2205,0.11389,28.921,-487.257517,-487.249459,-487.248515,-487.291091,9
131841,OCCN1N=NOC1=N,2.9661,64.54,-0.2437,-0.0358,0.2079,0.111903,29.799,-487.208006,-487.199504,-487.19856,-487.242498,9
131842,C(CO)n1c(=O)onn1,3.9412,59.39,-0.2787,-0.0454,0.2333,0.100063,28.465,-507.112597,-507.104325,-507.103381,-507.147171,9
131843,c1[nH]c(=NCCO)on1,4.5577,70.46,-0.2302,-0.0081,0.222,0.124539,30.385,-471.181503,-471.172968,-471.172024,-471.216297,9
131844,C(CO)N=c1[nH]nn[nH]1,1.5074,70.13,-0.2262,-0.0272,0.199,0.12486,30.837,-467.341578,-467.332833,-467.331889,-467.376172,9
131845,c1noc(=NCCO)o1,3.0954,66.19,-0.2529,-0.0249,0.228,0.112132,28.863,-491.050972,-491.042763,-491.041819,-491.085477,9
131846,C(CO)N=c1onno1,1.5593,63.01,-0.2645,-0.0769,0.1876,0.09909,28.462,-507.0551,-507.046899,-507.045955,-507.089595,9
131847,c1cn[nH]c1NCCO,4.8474,75.79,-0.1933,0.0448,0.2381,0.149673,32.205,-435.269705,-435.260844,-435.2599,-435.304164,9
131848,c1cnoc1NCCO,4.7217,73.74,-0.2026,0.0206,0.2231,0.136586,31.151,-455.128209,-455.119548,-455.118604,-455.16263,9
131849,c1c([nH]nn1)NCCO,6.9807,72.14,-0.2094,0.0201,0.2295,0.137536,31.193,-451.305799,-451.297119,-451.296175,-451.340145,9
131850,c1c(onn1)NCCO,6.3916,70.95,-0.2168,-0.0078,0.209,0.12359,31.236,-471.172243,-471.163406,-471.162462,-471.206843,9
131851,c1c(cn[nH]1)NCCO,3.0597,75.65,-0.1843,0.0328,0.2171,0.149729,32.162,-435.263747,-435.254904,-435.25396,-435.298335,9
131852,c1c(nn[nH]1)NCCO,4.7226,72.18,-0.199,0.0102,0.2092,0.137572,31.136,-451.307328,-451.298664,-451.29772,-451.341686,9
131853,c1c(con1)NCCO,5.3508,71.68,-0.2065,0.0011,0.2076,0.136648,30.948,-455.115637,-455.107064,-455.10612,-455.149887,9
131854,c1c(nno1)NCCO,5.6254,68.52,-0.2165,-0.0276,0.189,0.124203,30.312,-471.162016,-471.153497,-471.152553,-471.196307,9
131855,c1nc([nH]n1)NCCO,5.433,71.54,-0.211,0.0393,0.2503,0.138379,30.902,-451.338542,-451.329862,-451.328918,-451.372911,9
131856,c1nc(on1)NCCO,4.5569,68.83,-0.2289,0.011,0.2399,0.125428,29.839,-471.199215,-471.19076,-471.189815,-471.233516,9
131857,c1c[nH]nc1NCCO,1.3256,75.94,-0.1871,0.0372,0.2243,0.14959,32.263,-435.271906,-435.263022,-435.262078,-435.306491,9
131858,c1[nH]nc(n1)NCCO,1.0715,71.71,-0.2001,0.0245,0.2247,0.138338,30.954,-451.34006,-451.331426,-451.330482,-451.374334,9
131859,c1c(n[nH]n1)NCCO,2.6211,71.79,-0.2033,0.01,0.2132,0.138264,30.917,-451.313615,-451.304951,-451.304006,-451.348027,9
131860,C(CO)Nc1n[nH]nn1,2.5004,68.26,-0.2193,-0.0133,0.206,0.126226,29.889,-467.358004,-467.349529,-467.348585,-467.392314,9
131861,c1conc1NCCO,4.2954,72.13,-0.2147,0.0069,0.2217,0.136649,30.984,-455.124222,-455.115589,-455.114645,-455.158713,9
131862,c1nc(no1)NCCO,2.6153,67.94,-0.2268,-0.0059,0.2209,0.125372,29.825,-471.194837,-471.186416,-471.185472,-471.229018,9
131863,c1c(non1)NCCO,6.0582,68.41,-0.2316,-0.0285,0.203,0.124605,30.048,-471.148074,-471.139574,-471.13863,-471.1825,9
131864,C(CO)Nc1nnon1,5.2959,64.89,-0.245,-0.0532,0.1918,0.112398,29.349,-487.197341,-487.18897,-487.188026,-487.231532,9
131865,c1cn[nH]c1OCCO,2.7934,70.92,-0.2184,0.0331,0.2515,0.137474,30.78,-455.144886,-455.136481,-455.135537,-455.178803,9
131866,c1cnoc1OCCO,2.0232,68.54,-0.2351,0.0027,0.2378,0.124065,29.813,-475.001272,-474.992892,-474.991948,-475.035694,9
131867,c1c(onn1)OCCO,3.0763,65.73,-0.25,-0.0292,0.2208,0.1109,29.981,-491.042567,-491.033947,-491.033003,-491.077183,9
131868,c1c(cn[nH]1)OCCO,1.7861,71.1,-0.2165,0.0184,0.2349,0.137357,30.785,-455.140308,-455.131802,-455.130858,-455.174679,9
131869,c1c(nn[nH]1)OCCO,3.6069,67.78,-0.2321,-0.0066,0.2255,0.125267,29.759,-471.183646,-471.175313,-471.174368,-471.217919,9
131870,c1c(con1)OCCO,2.5902,67.23,-0.2406,-0.0141,0.2265,0.124101,29.718,-474.989917,-474.981604,-474.980659,-475.024125,9
131871,c1c(nno1)OCCO,2.3996,64.36,-0.2498,-0.0457,0.2041,0.111638,29.118,-491.035368,-491.027077,-491.026133,-491.069865,9
131872,c1nc(on1)OCCO,1.4897,63.71,-0.2693,-0.0108,0.2585,0.11287,28.456,-491.067962,-491.059821,-491.058877,-491.102106,9
131873,c1c[nH]nc1OCCO,3.2767,71.2,-0.2232,0.0245,0.2477,0.137273,30.947,-455.151154,-455.142627,-455.141683,-455.185408,9
131874,c1[nH]nc(n1)OCCO,3.9184,66.86,-0.2415,0.0075,0.249,0.126095,29.417,-471.21502,-471.20678,-471.205835,-471.249047,9
131875,c1c(n[nH]n1)OCCO,1.4014,67.13,-0.2401,-0.0042,0.2359,0.125808,29.662,-471.190502,-471.182148,-471.181203,-471.224716,9
131876,C(COc1n[nH]nn1)O,1.7637,63.47,-0.2641,-0.0317,0.2323,0.113871,28.41,-487.230819,-487.222701,-487.221757,-487.264922,9
131877,c1conc1OCCO,2.3074,67.52,-0.258,-0.0067,0.2513,0.124302,29.682,-475.001499,-474.99323,-474.992286,-475.035583,9
131878,c1nc(no1)OCCO,1.2489,63.2,-0.2734,-0.025,0.2485,0.113005,28.354,-491.066819,-491.058753,-491.057809,-491.100779,9
131879,c1c(non1)OCCO,2.6262,63.84,-0.2758,-0.0435,0.2323,0.112092,28.833,-491.023219,-491.015041,-491.014097,-491.057312,9
131880,C(COc1nnon1)O,2.4176,60.25,-0.2898,-0.0728,0.217,0.099836,28.033,-507.06699,-507.05892,-507.057976,-507.101035,9
131881,Cc1cc[nH]c1N(=O)=O,4.4213,75.65,-0.2427,-0.0725,0.1702,0.113253,28.8,-453.915585,-453.907723,-453.906779,-453.948331,9
131882,Cc1c([nH]cn1)N(=O)=O,3.1436,70.4,-0.2598,-0.0841,0.1757,0.101566,27.621,-469.97259,-469.964791,-469.963847,-470.005827,9
131883,Cc1ccoc1N(=O)=O,5.0146,70.82,-0.2597,-0.0823,0.1774,0.100384,27.652,-473.773406,-473.765646,-473.764702,-473.806438,9
131884,Cc1c(ocn1)N(=O)=O,3.0531,66.11,-0.2814,-0.0954,0.186,0.088794,26.512,-489.831917,-489.824228,-489.823284,-489.865503,9
131885,c1c[nH]c(c1N)N(=O)=O,4.9114,73.86,-0.2135,-0.0617,0.1517,0.102451,28.855,-469.969442,-469.961902,-469.960958,-470.001343,9
131886,c1[nH]c(c(n1)N)N(=O)=O,3.4137,69.0,-0.2243,-0.0694,0.1549,0.090978,27.664,-486.03137,-486.023939,-486.022995,-486.063305,9
131887,c1coc(c1N)N(=O)=O,6.0381,69.31,-0.2311,-0.0697,0.1614,0.08982,27.487,-489.829281,-489.821948,-489.821004,-489.861169,9
131888,c1nc(c(o1)N(=O)=O)N,4.2299,64.62,-0.242,-0.0789,0.1631,0.078178,26.488,-505.892115,-505.884753,-505.883809,-505.924229,9
131889,Cc1c(cc[nH]1)N(=O)=O,6.2955,73.27,-0.2333,-0.0575,0.1758,0.1133,28.896,-453.915377,-453.907464,-453.90652,-453.948305,9
131890,Cc1c(cco1)N(=O)=O,3.9218,68.74,-0.2512,-0.0742,0.177,0.100369,27.726,-473.779586,-473.7718,-473.770856,-473.812728,9
131891,Cc1c(nc[nH]1)N(=O)=O,7.387,68.87,-0.2532,-0.064,0.1892,0.10172,27.609,-469.969846,-469.962084,-469.96114,-470.002931,9
131892,Cc1c(nco1)N(=O)=O,4.9194,64.48,-0.2739,-0.0809,0.1929,0.088671,26.545,-489.835631,-489.827856,-489.826912,-489.872579,9
131893,c1c[nH]c(c1N(=O)=O)N,6.7047,71.49,-0.2084,-0.052,0.1564,0.102454,28.76,-469.96835,-469.96082,-469.959876,-470.000304,9
131894,c1coc(c1N(=O)=O)N,4.7242,67.45,-0.2202,-0.0609,0.1593,0.089582,27.709,-489.837858,-489.830476,-489.829531,-489.869765,9
131895,c1[nH]c(c(n1)N(=O)=O)N,7.9582,67.52,-0.2257,-0.0579,0.1678,0.090982,27.381,-486.022832,-486.015537,-486.014593,-486.054687,9
131896,c1nc(c(o1)N)N(=O)=O,6.0122,63.55,-0.2382,-0.0671,0.1711,0.077975,26.538,-505.893351,-505.886116,-505.885172,-505.925227,9
131897,Cc1cc([nH]c1)N(=O)=O,4.8117,77.1,-0.2412,-0.075,0.1662,0.113063,28.918,-453.914078,-453.906093,-453.905149,-453.947218,9
131898,Cc1cc(oc1)N(=O)=O,5.3746,71.98,-0.2593,-0.0851,0.1741,0.100371,27.715,-473.772178,-473.764409,-473.763464,-473.805112,9
131899,Cc1coc(n1)N(=O)=O,5.2044,67.08,-0.2755,-0.0995,0.176,0.088529,26.696,-489.825243,-489.817622,-489.816677,-489.858239,9
131900,c1c(c[nH]c1N(=O)=O)N,5.4951,75.12,-0.2111,-0.0722,0.1389,0.10212,28.964,-469.958494,-469.950719,-469.949775,-469.990932,9
131901,c1c(nc([nH]1)N(=O)=O)N,5.8751,71.25,-0.2201,-0.0838,0.1364,0.090639,27.629,-486.016956,-486.009494,-486.008549,-486.049145,9
131902,c1c(coc1N(=O)=O)N,6.1326,69.69,-0.23,-0.0829,0.1472,0.08949,27.677,-489.816804,-489.809263,-489.808319,-489.849197,9
131903,c1c(nc(o1)N(=O)=O)N,5.8548,65.53,-0.2382,-0.0966,0.1416,0.077706,26.645,-505.873724,-505.866348,-505.865403,-505.906156,9
131904,c1c(c[nH]c1N(=O)=O)O,3.7968,70.1,-0.2276,-0.0777,0.1499,0.089704,27.755,-489.835306,-489.827835,-489.826891,-489.867469,9
131905,c1c(nc(o1)N(=O)=O)O,3.9319,60.67,-0.26,-0.105,0.155,0.065458,25.158,-525.751205,-525.744183,-525.743238,-525.783377,9
131906,Cc1ccc([nH]1)N(=O)=O,5.2352,77.94,-0.2374,-0.0728,0.1645,0.11309,28.834,-453.917242,-453.909297,-453.908352,-453.950285,9
131907,Cc1ccc(o1)N(=O)=O,5.4861,73.13,-0.2535,-0.0824,0.171,0.100232,27.696,-473.777516,-473.769756,-473.768811,-473.810443,9
131908,Cc1cnc(o1)N(=O)=O,5.6775,68.08,-0.2728,-0.0974,0.1754,0.088532,26.614,-489.827704,-489.820082,-489.819138,-489.860703,9
131909,Cc1ncc(o1)N(=O)=O,3.8586,67.42,-0.2781,-0.0953,0.1828,0.088716,26.562,-489.834886,-489.827244,-489.8263,-489.867896,9
131910,c1cc([nH]c1N)N(=O)=O,6.6619,76.85,-0.2119,-0.0626,0.1494,0.102199,28.885,-469.964532,-469.956814,-469.95587,-469.996854,9
131911,c1cc(oc1N)N(=O)=O,6.9098,72.71,-0.2226,-0.0699,0.1527,0.089429,27.731,-489.828048,-489.820534,-489.81959,-489.860316,9
131912,c1c(oc(n1)N(=O)=O)N,7.1841,68.22,-0.238,-0.0867,0.1513,0.077556,26.713,-505.876705,-505.869293,-505.868349,-505.909081,9
131913,c1c(oc(n1)N)N(=O)=O,5.5525,66.3,-0.2455,-0.0818,0.1637,0.078106,26.546,-505.890361,-505.883028,-505.882084,-505.922535,9
131914,c1ccc(cc1)N(=O)=O,4.3882,74.75,-0.2785,-0.0859,0.1926,0.103127,25.615,-436.678761,-436.671998,-436.671053,-436.710543,9
131915,c1cnccc1N(=O)=O,1.8921,69.37,-0.2818,-0.1042,0.1776,0.091284,24.627,-452.721537,-452.714871,-452.713927,-452.753359,9
131916,c1cc(cnc1)N(=O)=O,3.6918,70.1,-0.2801,-0.0977,0.1824,0.091363,24.628,-452.722219,-452.715543,-452.714598,-452.754042,9
131917,c1cnc(cn1)N(=O)=O,3.9921,65.98,-0.2813,-0.1057,0.1756,0.07907,23.853,-468.762087,-468.755434,-468.754489,-468.794281,9
131918,c1c(cncn1)N(=O)=O,1.8037,65.12,-0.2824,-0.11,0.1724,0.079473,23.76,-468.768245,-468.761618,-468.760674,-468.800134,9
131919,c1ccnc(c1)N(=O)=O,5.5182,69.93,-0.2821,-0.0901,0.1919,0.091101,24.735,-452.722303,-452.715576,-452.714632,-452.754456,9
131920,c1cnc(nc1)N(=O)=O,6.1027,64.86,-0.28,-0.0903,0.1898,0.079096,23.867,-468.765362,-468.758655,-468.757711,-468.797669,9
131921,c1cnc(cn1)N(=O)=O,3.9933,65.98,-0.2813,-0.1057,0.1757,0.07907,23.857,-468.762088,-468.755429,-468.754485,-468.794322,9
131922,c1cncnc1N(=O)=O,3.3119,64.54,-0.287,-0.1094,0.1776,0.079255,23.801,-468.76833,-468.761679,-468.760735,-468.800564,9
131923,c1ncnc(n1)N(=O)=O,3.5693,59.75,-0.3027,-0.1086,0.1941,0.0673,22.965,-484.814321,-484.807661,-484.806717,-484.846708,9
131924,[NH2+]=C1NC=C([N-]1)N(=O)=O,7.7886,66.56,-0.2302,-0.063,0.1672,0.090832,27.57,-486.021089,-486.013578,-486.012633,-486.053461,9
131925,N=C1OC=C(O1)N(=O)=O,4.1048,60.71,-0.2635,-0.1076,0.1559,0.06506,24.873,-525.737091,-525.730146,-525.729202,-525.769173,9
131926,c1c(oc(=O)o1)N(=O)=O,2.8556,54.87,-0.2909,-0.1158,0.1751,0.053253,23.622,-545.643999,-545.637264,-545.63632,-545.675969,9
131927,Cc1cc(c[nH]1)N(=O)=O,6.6961,74.2,-0.2334,-0.0597,0.1738,0.113215,28.957,-453.914363,-453.906391,-453.905447,-453.947394,9
131928,Cc1cc(co1)N(=O)=O,4.604,69.41,-0.2509,-0.0773,0.1736,0.100389,27.756,-473.778195,-473.770424,-473.76948,-473.811128,9
131929,Cc1[nH]cc(n1)N(=O)=O,7.542,69.66,-0.2539,-0.0657,0.1882,0.10145,27.795,-469.97154,-469.963701,-469.962756,-470.004773,9
131930,Cc1nc(co1)N(=O)=O,5.202,64.97,-0.2751,-0.0833,0.1918,0.088676,26.665,-489.836474,-489.828826,-489.827882,-489.869529,9
131931,c1c(c[nH]c1N)N(=O)=O,6.6133,70.6,-0.2184,-0.0585,0.1598,0.102308,28.722,-469.959326,-469.951513,-469.950568,-469.992017,9
131932,c1c(coc1N)N(=O)=O,5.5449,66.34,-0.2191,-0.0736,0.1455,0.089436,27.779,-489.825267,-489.81766,-489.816716,-489.857778,9
131933,c1c(nc([nH]1)N)N(=O)=O,7.7872,66.56,-0.2302,-0.063,0.1672,0.090831,27.57,-486.02109,-486.013578,-486.012634,-486.053462,9
131934,c1c(nc(o1)N)N(=O)=O,6.1283,61.8,-0.2428,-0.0784,0.1644,0.078064,26.567,-505.888985,-505.881668,-505.880723,-505.92126,9
131935,c1c(c[nH]c1O)N(=O)=O,5.9016,66.0,-0.221,-0.0616,0.1593,0.089739,27.892,-489.837245,-489.829691,-489.828747,-489.869577,9
131936,Cc1c[nH]cc1N(=O)=O,6.0634,72.67,-0.2368,-0.0606,0.1763,0.113514,28.888,-453.91222,-453.904402,-453.903458,-453.944867,9
131937,Cc1cocc1N(=O)=O,3.7464,67.59,-0.2557,-0.0794,0.1764,0.100782,27.633,-473.77382,-473.766185,-473.765241,-473.806478,9
131938,c1c(c(c[nH]1)N(=O)=O)N,5.9334,70.93,-0.2032,-0.0602,0.143,0.102665,28.797,-469.960879,-469.953357,-469.952413,-469.99289,9
131939,c1c(c(co1)N(=O)=O)N,3.7199,65.62,-0.2209,-0.0807,0.1401,0.089939,27.532,-489.821933,-489.814601,-489.813657,-489.853941,9
131940,Cn1ccc(c1)N(=O)=O,6.7781,74.19,-0.2408,-0.0597,0.181,0.113182,28.452,-453.904435,-453.896439,-453.895495,-453.938008,9
131941,Cn1cc(nc1)N(=O)=O,7.8182,69.42,-0.2608,-0.0673,0.1934,0.10172,27.189,-469.959213,-469.95141,-469.950466,-469.992645,9
131942,Cn1cccc1N(=O)=O,4.7537,75.35,-0.2437,-0.0719,0.1718,0.113642,28.138,-453.902298,-453.89464,-453.893696,-453.934848,9
131943,Cn1ccnc1N(=O)=O,5.8145,70.42,-0.2594,-0.0839,0.1755,0.101966,27.012,-469.953809,-469.946288,-469.945344,-469.98647,9
131944,Cn1cncc1N(=O)=O,4.0547,69.63,-0.2647,-0.0849,0.1798,0.102277,26.891,-469.957651,-469.950142,-469.949198,-469.99017,9
131945,Cc1c(cn[nH]1)N(=O)=O,4.8359,68.31,-0.2716,-0.0718,0.1997,0.102009,27.515,-469.95401,-469.946296,-469.945352,-469.986845,9
131946,Cc1c(cno1)N(=O)=O,2.1401,64.6,-0.2912,-0.0891,0.2021,0.088281,26.787,-489.801414,-489.793703,-489.792759,-489.834711,9
131947,Cc1c(nno1)N(=O)=O,3.9562,61.59,-0.3065,-0.0962,0.2103,0.075251,26.658,-505.837924,-505.830125,-505.829181,-505.87143,9
131948,Cc1cn[nH]c1N(=O)=O,2.2864,69.65,-0.2746,-0.0932,0.1814,0.101721,27.589,-469.949382,-469.94163,-469.940686,-469.98227,9
131949,Cc1cnoc1N(=O)=O,4.3402,65.47,-0.2935,-0.1066,0.187,0.088208,26.764,-489.78982,-489.782122,-489.781177,-489.823054,9
131950,Cc1c(onn1)N(=O)=O,2.5962,61.68,-0.3079,-0.1228,0.1851,0.075468,26.31,-505.828453,-505.820734,-505.81979,-505.86206,9
131951,Cc1cc(n[nH]1)N(=O)=O,6.9125,68.95,-0.2686,-0.0725,0.1961,0.10156,27.734,-469.949753,-469.941877,-469.940932,-469.983183,9
131952,Cc1cc(no1)N(=O)=O,5.4861,64.7,-0.2871,-0.0959,0.1912,0.088049,26.908,-489.794779,-489.787032,-489.786088,-489.828146,9
131953,Cc1c[nH]nc1N(=O)=O,6.2011,68.0,-0.2684,-0.0733,0.1951,0.101884,27.6,-469.947091,-469.939434,-469.938489,-469.979889,9
131954,Cc1conc1N(=O)=O,4.8406,63.38,-0.2885,-0.0983,0.1902,0.088492,26.709,-489.788943,-489.781388,-489.780443,-489.821943,9
131955,Cc1nc(no1)N(=O)=O,5.2314,60.06,-0.3074,-0.1041,0.2033,0.076253,25.838,-505.853761,-505.84608,-505.845136,-505.887777,9
131956,Cc1c(c[nH]n1)N(=O)=O,4.2433,68.13,-0.2785,-0.0736,0.2049,0.101961,27.592,-469.953415,-469.945779,-469.944835,-469.986023,9
131957,Cc1c(n[nH]n1)N(=O)=O,3.904,63.81,-0.295,-0.0884,0.2066,0.090173,26.453,-485.987737,-485.980228,-485.979284,-486.020486,9
131958,Cc1cc(on1)N(=O)=O,4.5157,66.17,-0.3008,-0.1073,0.1935,0.08808,26.907,-489.792417,-489.784757,-489.783813,-489.82536,9
131959,Cc1nc(on1)N(=O)=O,3.4679,60.99,-0.3171,-0.1208,0.1963,0.076305,25.871,-505.848706,-505.841165,-505.840221,-505.881891,9
131960,Cc1c(con1)N(=O)=O,1.1757,63.78,-0.3003,-0.0937,0.2067,0.088567,26.745,-489.798143,-489.790627,-489.789682,-489.830742,9
131961,Cc1c(non1)N(=O)=O,2.8074,59.68,-0.3187,-0.1169,0.2018,0.07613,25.952,-505.812511,-505.805057,-505.804113,-505.845418,9
131962,Cn1cc(cn1)N(=O)=O,5.2666,69.78,-0.2777,-0.073,0.2047,0.101779,27.114,-469.944784,-469.936974,-469.93603,-469.978376,9
131963,Cn1cc(nn1)N(=O)=O,6.7849,65.49,-0.2934,-0.0837,0.2097,0.089311,26.338,-485.975157,-485.967476,-485.966532,-486.008516,9
131964,Cn1ccc(n1)N(=O)=O,6.679,69.42,-0.2757,-0.0729,0.2028,0.101465,27.241,-469.94218,-469.934335,-469.933391,-469.976063,9
131965,Cn1cnc(n1)N(=O)=O,7.2675,64.55,-0.2867,-0.0815,0.2051,0.089987,26.041,-485.996811,-485.989191,-485.988247,-486.030246,9
131966,Cn1ncc(n1)N(=O)=O,4.6837,65.5,-0.2946,-0.0872,0.2074,0.089859,26.055,-485.981217,-485.973522,-485.972578,-486.015168,9
131967,Cn1c(ccn1)N(=O)=O,2.2392,69.74,-0.2782,-0.0913,0.1869,0.101942,26.987,-469.940117,-469.932598,-469.931654,-469.972685,9
131968,Cn1c(ncn1)N(=O)=O,3.3908,64.65,-0.2958,-0.103,0.1928,0.090305,25.875,-485.995177,-485.987772,-485.986827,-486.027915,9
131969,Cn1nc(nn1)N(=O)=O,5.7268,61.0,-0.3054,-0.0988,0.2066,0.077518,25.232,-502.012023,-502.004508,-502.003564,-502.045429,9
131970,Cn1c(cnn1)N(=O)=O,1.9065,65.06,-0.2925,-0.1061,0.1864,0.089771,26.097,-485.972258,-485.964843,-485.963898,-486.004803,9
131971,c1c(c([nH]n1)N)N(=O)=O,5.4935,66.43,-0.2384,-0.0657,0.1728,0.091104,27.496,-486.007816,-486.000453,-485.999509,-486.039728,9
131972,c1c(c(on1)N)N(=O)=O,3.4115,63.11,-0.2535,-0.0755,0.1781,0.077315,26.901,-505.863067,-505.855543,-505.854599,-505.895502,9
131973,NC1=C(N=NO1)N(=O)=O,1.5298,62.63,-0.2822,-0.1048,0.1774,0.063464,28.618,-521.9231,-521.91476,-521.913816,-521.95665,9
131974,c1c(c([nH]n1)N(=O)=O)N,3.2711,68.79,-0.2303,-0.0837,0.1467,0.090917,27.645,-486.001177,-485.993786,-485.992842,-486.033074,9
131975,c1c(c(on1)N(=O)=O)N,5.6196,64.96,-0.2504,-0.0961,0.1542,0.077621,26.596,-505.843005,-505.835777,-505.834833,-505.874904,9
131976,c1(c(onn1)N(=O)=O)N,3.9749,61.39,-0.263,-0.1119,0.1511,0.065,26.116,-521.884172,-521.876899,-521.875955,-521.916199,9
131977,c1c([nH]nc1N(=O)=O)N,7.4915,65.63,-0.2386,-0.0699,0.1686,0.09063,27.715,-485.995567,-485.987912,-485.986968,-486.028238,9
131978,c1c(onc1N(=O)=O)N,6.628,61.63,-0.2482,-0.0899,0.1583,0.077215,26.985,-505.845642,-505.838177,-505.837233,-505.878211,9
131979,c1c(c(n[nH]1)N(=O)=O)N,6.3907,66.92,-0.2235,-0.0723,0.1512,0.091128,27.409,-485.996072,-485.988779,-485.987835,-486.028031,9
131980,c1c(c(no1)N(=O)=O)N,5.2102,62.16,-0.2421,-0.0992,0.1429,0.077647,26.565,-505.836463,-505.82925,-505.828305,-505.868574,9
131981,c1([nH]nc(n1)N(=O)=O)N,7.9128,61.03,-0.2583,-0.0765,0.1818,0.079032,26.591,-502.057649,-502.050232,-502.049288,-502.090313,9
131982,c1(nc(no1)N(=O)=O)N,6.5665,56.81,-0.2765,-0.0961,0.1804,0.065607,25.927,-521.910118,-521.902755,-521.901811,-521.94306,9
131983,c1c(n[nH]c1N(=O)=O)N,3.5584,68.0,-0.2316,-0.0917,0.1399,0.090714,27.671,-485.999857,-485.992351,-485.991406,-486.032098,9
131984,c1c(c(n[nH]1)N)N(=O)=O,4.0562,66.44,-0.2292,-0.0708,0.1584,0.091239,27.491,-486.007985,-486.000675,-485.99973,-486.039867,9
131985,c1(c(n[nH]n1)N(=O)=O)N,4.2392,62.71,-0.246,-0.0853,0.1607,0.079455,26.363,-502.042129,-502.034969,-502.034025,-502.07399,9
131986,c1c(noc1N(=O)=O)N,5.3288,63.08,-0.2619,-0.1039,0.158,0.077433,26.71,-505.84253,-505.835169,-505.834225,-505.874883,9
131987,c1(nc(on1)N(=O)=O)N,4.4807,58.18,-0.2719,-0.1165,0.1553,0.065662,25.767,-521.901921,-521.894655,-521.893711,-521.934524,9
131988,c1c(c(no1)N)N(=O)=O,1.351,61.49,-0.2565,-0.0937,0.1628,0.077825,26.647,-505.852703,-505.845468,-505.844524,-505.884661,9
131989,c1(c(non1)N(=O)=O)N,3.5683,57.97,-0.2735,-0.1168,0.1566,0.065376,25.865,-521.866339,-521.859193,-521.858249,-521.898383,9
131990,c1c(noc1N(=O)=O)O,3.7993,58.6,-0.2918,-0.111,0.1808,0.065232,25.129,-525.71922,-525.712231,-525.711287,-525.751338,9
131991,c1c(nncn1)N(=O)=O,3.2513,61.25,-0.2753,-0.121,0.1543,0.066366,23.339,-484.774464,-484.767783,-484.766839,-484.807032,9
131992,c1c(ncnn1)N(=O)=O,1.1613,60.99,-0.2737,-0.131,0.1427,0.066388,23.317,-484.77562,-484.768952,-484.768008,-484.808033,9
131993,c1c(nnnn1)N(=O)=O,2.1337,57.28,-0.2964,-0.1475,0.1489,0.052461,23.363,-500.763508,-500.756666,-500.755721,-500.796435,9
131994,c1c(c(n[nH]1)O)N(=O)=O,4.1508,61.87,-0.2589,-0.0882,0.1707,0.079291,25.341,-505.885048,-505.878235,-505.877291,-505.916603,9
131995,c1(nc(on1)N(=O)=O)O,2.8784,53.77,-0.3053,-0.1273,0.178,0.053433,24.118,-541.774447,-541.767537,-541.766593,-541.806833,9
131996,c1cnnc(n1)N(=O)=O,5.3638,61.34,-0.2752,-0.1094,0.1658,0.066219,23.368,-484.77182,-484.765119,-484.764175,-484.804119,9
131997,c1nc(nnn1)N(=O)=O,3.0929,57.16,-0.2942,-0.1349,0.1593,0.05342,22.913,-500.792147,-500.785388,-500.784444,-500.824628,9
131998,[NH2+]=C1NN=C([N-]1)N(=O)=O,7.9122,61.03,-0.2583,-0.0765,0.1818,0.07903,26.589,-502.05765,-502.050234,-502.04929,-502.090314,9
131999,c1([nH]nc(n1)N(=O)=O)O,6.167,56.4,-0.2806,-0.0843,0.1963,0.06692,24.97,-521.935832,-521.928825,-521.927881,-521.968189,9
132000,N=C1ON=C(O1)N(=O)=O,2.0151,55.39,-0.2943,-0.1317,0.1626,0.052551,24.157,-541.75257,-541.745656,-541.744712,-541.784979,9
132001,c1(noc(=O)o1)N(=O)=O,0.093,50.06,-0.3315,-0.1399,0.1916,0.04071,22.941,-561.657914,-561.651207,-561.650263,-561.690197,9
132002,CC1=C(F)C(=N)C=CN1,6.208,79.11,-0.1913,-0.005,0.1863,0.124934,30.866,-442.071014,-442.062828,-442.061884,-442.103683,9
132003,CC1=C(F)C(=N)C=CO1,3.8255,74.57,-0.2202,-0.0277,0.1925,0.112449,29.273,-461.937344,-461.929518,-461.928574,-461.969765,9
132004,CC1=C(F)C(=N)N=CN1,6.6534,74.51,-0.2087,-0.014,0.1947,0.113438,29.625,-458.129784,-458.121799,-458.120855,-458.16237,9
132005,CC1=C(F)C(=N)N=CO1,4.0802,70.08,-0.2359,-0.036,0.1999,0.100813,28.23,-477.998147,-477.990445,-477.989501,-478.030582,9
132006,Cc1c(c(=O)cc[nH]1)F,7.2517,72.71,-0.2159,-0.0179,0.198,0.112802,29.749,-461.970576,-461.962583,-461.961639,-462.003205,9
132007,Cc1c(c(=O)cco1)F,4.7466,68.47,-0.2434,-0.0423,0.2011,0.10006,28.402,-481.834496,-481.826767,-481.825823,-481.866927,9
132008,Cc1c(c(=O)nco1)F,5.5901,63.99,-0.261,-0.0524,0.2086,0.088313,27.379,-497.893085,-497.885477,-497.884533,-497.925564,9
132009,Cc1c(=O)cc[nH]c1F,5.4521,71.46,-0.2208,-0.0162,0.2046,0.112786,29.735,-461.976456,-461.968459,-461.967515,-462.009086,9
132010,CC1=C(F)NC=NC1=N,4.91,72.71,-0.212,-0.019,0.193,0.11349,29.603,-458.134619,-458.126655,-458.125711,-458.167126,9
132011,CC1=C(F)OC=CC1=N,2.5249,72.32,-0.2236,-0.0266,0.197,0.112818,29.028,-461.943993,-461.936265,-461.935321,-461.976284,9
132012,Cc1c(=O)ccoc1F,2.8149,66.79,-0.2434,-0.039,0.2044,0.100315,28.192,-481.842136,-481.834428,-481.833484,-481.874673,9
132013,CC1=C(F)OC=NC1=N,2.1749,67.93,-0.2381,-0.0379,0.2001,0.101125,28.014,-478.004612,-477.996992,-477.996048,-478.03695,9
132014,Cc1c(=O)ncoc1F,3.5407,62.43,-0.2625,-0.0505,0.212,0.088542,27.187,-497.900473,-497.892893,-497.891949,-497.933,9
132015,NC1=C(F)C(=N)C=CN1,6.0081,75.76,-0.1885,-0.0041,0.1844,0.114451,30.31,-458.119086,-458.111271,-458.110327,-458.151097,9
132016,NC1=C(F)C(=N)C=CO1,4.4066,71.6,-0.2038,-0.0201,0.1837,0.101732,29.095,-477.987541,-477.979954,-477.97901,-478.019469,9
132017,NC1=C(F)C(=N)N=CN1,6.7559,71.32,-0.201,-0.0136,0.1874,0.102828,29.186,-474.1777,-474.170014,-474.16907,-474.209758,9
132018,NC1=C(F)C(=N)N=CO1,5.0131,67.35,-0.2141,-0.0309,0.1832,0.090066,28.076,-494.048374,-494.040895,-494.039951,-494.080354,9
132019,c1c[nH]c(c(c1=O)F)N,7.288,69.39,-0.2109,-0.0132,0.1978,0.102189,29.366,-478.019237,-478.011559,-478.010615,-478.051186,9
132020,c1coc(c(c1=O)F)N,5.6033,65.59,-0.224,-0.0309,0.1931,0.089343,28.269,-497.886249,-497.878775,-497.877831,-497.91812,9
132021,c1nc(=O)c(c(o1)N)F,6.7136,61.37,-0.2347,-0.0416,0.1931,0.077531,27.319,-513.945423,-513.938045,-513.937101,-513.977377,9
132022,NC1=C(F)NC=CC1=N,4.1866,75.58,-0.1769,-0.0025,0.1744,0.114214,30.63,-458.125405,-458.117537,-458.116593,-458.157387,9
132023,c1c[nH]c(c(c1=O)N)F,5.0866,69.83,-0.1946,-0.0141,0.1804,0.102188,29.4,-478.025552,-478.017957,-478.017012,-478.057339,9
132024,NC1=C(F)NC=NC1=N,4.442,71.09,-0.1898,-0.0122,0.1777,0.102713,29.415,-474.18382,-474.17615,-474.175206,-474.215742,9
132025,c1[nH]c(c(c(=O)n1)N)F,5.847,65.47,-0.2076,-0.0239,0.1837,0.090509,28.252,-494.081547,-494.07411,-494.073166,-494.113344,9
132026,NC1=C(F)OC=CC1=N,2.1351,70.64,-0.1984,-0.0255,0.1729,0.102057,28.831,-477.992298,-477.98487,-477.983926,-478.024011,9
132027,c1coc(c(c1=O)N)F,2.4893,65.19,-0.2142,-0.0389,0.1753,0.089697,27.895,-497.890255,-497.882945,-497.882001,-497.921932,9
132028,NC1=C(F)OC=NC1=N,1.8563,66.26,-0.2095,-0.0356,0.174,0.090365,27.833,-494.052561,-494.045233,-494.044289,-494.084314,9
132029,c1nc(=O)c(c(o1)F)N,3.4012,60.88,-0.2257,-0.0497,0.176,0.077891,26.927,-513.948257,-513.941044,-513.9401,-513.980002,9
132030,OC1=C(F)C(=N)C=CN1,5.2196,70.49,-0.1925,-0.0061,0.1864,0.10181,29.396,-477.998676,-477.99102,-477.990075,-478.030606,9
132031,OC1=C(F)NC=CC1=N,5.6943,70.82,-0.1881,-0.0054,0.1827,0.101244,29.815,-477.9912,-477.983259,-477.982315,-478.023565,9
132032,FC1=C(F)C(=N)C=CN1,6.06,67.0,-0.2028,-0.0149,0.188,0.089048,28.005,-502.012889,-502.005418,-502.004474,-502.04486,9
132033,FC1=C(F)C(=N)C=CO1,4.1198,62.39,-0.2315,-0.0377,0.1938,0.076999,26.082,-521.879336,-521.872379,-521.871435,-521.910943,9
132034,OC1=C(F)C(=N)N=CO1,5.4127,62.62,-0.2265,-0.0398,0.1867,0.077246,27.084,-513.920665,-513.913268,-513.912324,-513.952726,9
132035,FC1=C(F)C(=N)N=CO1,3.4274,58.13,-0.2464,-0.0495,0.1969,0.065295,25.062,-537.938492,-537.931644,-537.9307,-537.970158,9
132036,c1c[nH]c(c(c1=O)F)O,6.1857,64.44,-0.2181,-0.016,0.2021,0.089752,28.187,-497.898779,-497.891383,-497.890439,-497.930525,9
132037,c1c[nH]c(c(c1=O)O)F,6.6606,64.95,-0.2103,-0.0171,0.1932,0.089315,28.602,-497.891378,-497.883818,-497.882874,-497.923262,9
132038,c1coc(c(c1=O)F)F,4.187,56.74,-0.2569,-0.0519,0.205,0.064644,25.17,-541.776407,-541.76957,-541.768625,-541.807971,9
132039,c1nc(=O)c(c(o1)O)F,6.5011,56.88,-0.2507,-0.0521,0.1986,0.064893,26.094,-533.816894,-533.809698,-533.808753,-533.848815,9
132040,c1nc(=O)c(c(o1)F)F,4.2713,52.56,-0.2735,-0.0641,0.2094,0.052827,24.174,-557.833494,-557.826763,-557.825818,-557.865145,9
132041,CC1=C(F)C(=N)NC=C1,4.6468,78.92,-0.1921,-0.0223,0.1698,0.124866,30.631,-442.077119,-442.069046,-442.068102,-442.109798,9
132042,CC1=C(F)C(=N)NC=N1,3.681,74.48,-0.215,-0.0326,0.1824,0.113439,29.309,-458.134533,-458.126694,-458.12575,-458.167003,9
132043,CC1=C(F)C(=N)OC=C1,4.0591,74.81,-0.2124,-0.0412,0.1712,0.112024,29.488,-461.944961,-461.937062,-461.936118,-461.97753,9
132044,CC1=C(F)C(=N)OC=N1,2.3394,70.41,-0.2344,-0.0528,0.1816,0.100415,28.389,-478.003799,-477.996065,-477.995121,-478.036268,9
132045,Cc1cc[nH]c(=O)c1F,4.929,72.74,-0.2145,-0.0324,0.1821,0.112988,29.312,-461.985925,-461.978051,-461.977107,-462.018617,9
132046,Cc1c(c(=O)[nH]cn1)F,3.2957,68.44,-0.2388,-0.0433,0.1955,0.101449,28.095,-478.041888,-478.034226,-478.033282,-478.074337,9
132047,Cc1ccoc(=O)c1F,5.1949,68.86,-0.2343,-0.0543,0.18,0.099839,28.462,-481.848809,-481.841045,-481.840101,-481.881397,9
132048,Cc1c(c(=O)ocn1)F,3.2602,64.57,-0.258,-0.0664,0.1916,0.088205,27.398,-497.906609,-497.899012,-497.898067,-497.939057,9
132049,Cc1c(cc[nH]c1=O)F,3.5724,72.26,-0.2179,-0.0326,0.1854,0.113127,29.205,-461.99353,-461.985721,-461.984777,-462.026055,9
132050,CC1=C(F)C=COC1=N,2.6607,73.78,-0.2144,-0.0416,0.1728,0.112159,29.411,-461.951626,-461.943807,-461.942863,-461.984017,9
132051,Cc1c(ccoc1=O)F,3.4134,68.33,-0.2374,-0.0526,0.1848,0.09996,28.394,-481.856526,-481.84881,-481.847866,-481.889,9
132052,CC1=C(F)N=CNC1=N,3.6646,73.06,-0.2162,-0.0371,0.1791,0.113903,28.973,-458.145711,-458.138006,-458.137062,-458.177982,9
132053,Cc1c(=O)[nH]cnc1F,2.3748,67.52,-0.2408,-0.0458,0.195,0.101819,27.795,-478.054261,-478.046651,-478.045707,-478.086767,9
132054,CC1=C(F)N=COC1=N,1.4537,69.03,-0.2349,-0.0556,0.1794,0.100804,28.111,-478.014601,-478.006965,-478.006021,-478.046946,9
132055,Cc1c(ncoc1=O)F,1.3153,63.66,-0.2598,-0.0666,0.1932,0.088555,27.151,-497.918807,-497.911252,-497.910308,-497.951282,9
132056,NC1=C(F)C(=N)NC=C1,4.9993,76.02,-0.1811,-0.0123,0.1688,0.114248,30.516,-458.128201,-458.120451,-458.119507,-458.160095,9
132057,NC1=C(F)C(=N)NC=N1,3.784,71.92,-0.1944,-0.023,0.1714,0.102913,29.184,-474.190211,-474.182681,-474.181737,-474.222002,9
132058,NC1=C(F)C(=N)OC=C1,4.9787,72.22,-0.1964,-0.0294,0.167,0.101344,29.409,-477.996715,-477.989099,-477.988154,-478.028653,9
132059,NC1=C(F)C(=N)OC=N1,3.3733,68.22,-0.2081,-0.0407,0.1674,0.089801,28.346,-494.059967,-494.052493,-494.051549,-494.091856,9
132060,c1c[nH]c(=O)c(c1N)F,5.5683,69.91,-0.2029,-0.0199,0.1831,0.10239,29.225,-478.038587,-478.031067,-478.030123,-478.070339,9
132061,c1[nH]c(=O)c(c(n1)N)F,3.9695,65.87,-0.2152,-0.03,0.1852,0.090933,28.013,-494.099833,-494.092476,-494.091532,-494.13154,9
132062,c1coc(=O)c(c1N)F,6.3968,66.25,-0.2174,-0.0388,0.1786,0.089206,28.459,-497.903137,-497.895668,-497.894723,-497.934962,9
132063,c1nc(c(c(=O)o1)F)N,4.7998,62.26,-0.2291,-0.049,0.1801,0.077555,27.509,-513.966301,-513.958877,-513.957933,-513.998202,9
132064,c1c[nH]c(=O)c(c1F)N,2.7354,70.58,-0.1916,-0.0198,0.1718,0.102511,29.022,-478.044067,-478.03665,-478.035706,-478.0757,9
132065,NC1=C(F)C=COC1=N,1.8363,72.28,-0.1904,-0.0293,0.1611,0.101421,29.285,-478.002274,-477.99476,-477.993816,-478.034054,9
132066,c1coc(=O)c(c1F)N,2.9971,66.8,-0.2068,-0.0415,0.1653,0.089309,28.195,-497.905903,-497.898548,-497.897603,-497.937605,9
132067,NC1=C(F)N=CNC1=N,3.1379,71.9,-0.1902,-0.0237,0.1665,0.103129,28.887,-474.196654,-474.189275,-474.188331,-474.228262,9
132068,c1[nH]c(=O)c(c(n1)F)N,1.7065,66.35,-0.2066,-0.0332,0.1734,0.091142,27.656,-494.104094,-494.096883,-494.095939,-494.135652,9
132069,NC1=C(F)N=COC1=N,1.1697,68.0,-0.2053,-0.0433,0.1619,0.09001,28.029,-494.064654,-494.057333,-494.056388,-494.096348,9
132070,c1nc(c(c(=O)o1)N)F,1.3618,62.59,-0.222,-0.0557,0.1662,0.077837,26.985,-513.967469,-513.960286,-513.959341,-513.999117,9
132071,[O-]C1=C(F)C=CNC1=[NH2+],7.1138,73.9,-0.1748,-0.0275,0.1474,0.101884,29.119,-478.012664,-478.005208,-478.004264,-478.044361,9
132072,FC1=C(F)C(=N)NC=C1,5.4,67.29,-0.2022,-0.032,0.1702,0.089269,27.587,-502.021589,-502.014405,-502.013461,-502.053254,9
132073,FC1=C(F)C(=N)NC=N1,5.0363,62.7,-0.224,-0.0457,0.1783,0.078126,26.021,-518.082453,-518.075536,-518.074592,-518.113996,9
132074,OC1=C(F)C=COC1=N,2.9867,67.26,-0.208,-0.0396,0.1684,0.089331,27.473,-497.879187,-497.872071,-497.871127,-497.910726,9
132075,FC1=C(F)C(=N)OC=C1,4.0733,63.31,-0.2224,-0.0509,0.1715,0.076344,26.465,-521.887936,-521.880881,-521.879937,-521.919657,9
132076,OC1=C(F)C(=N)OC=N1,4.0869,63.44,-0.2241,-0.0529,0.1712,0.077577,26.697,-513.933782,-513.926651,-513.925707,-513.965504,9
132077,OC1=C(F)N=COC1=N,1.6852,62.87,-0.2242,-0.0529,0.1712,0.077407,26.761,-513.932131,-513.924998,-513.924054,-513.96383,9
132078,FC1=C(F)C(=N)OC=N1,3.0134,58.84,-0.2434,-0.0658,0.1776,0.06501,25.143,-537.949706,-537.942863,-537.941918,-537.981328,9
132079,c1c[nH]c(=O)c(c1F)F,5.091,61.51,-0.226,-0.0419,0.1841,0.077461,26.203,-521.930546,-521.923604,-521.92266,-521.962074,9
132080,c1[nH]c(=O)c(c(n1)F)F,3.9927,57.08,-0.2489,-0.056,0.1929,0.066182,24.756,-537.990124,-537.983413,-537.982469,-538.02156,9
132081,c1coc(=O)c(c1F)F,4.5062,57.8,-0.246,-0.0638,0.1822,0.064304,25.354,-541.792032,-541.785168,-541.784224,-541.823617,9
132082,c1nc(c(c(=O)o1)F)O,4.485,57.8,-0.2482,-0.064,0.1842,0.06555,25.555,-533.838705,-533.831772,-533.830828,-533.870307,9
132083,c1nc(c(c(=O)o1)F)F,2.5617,53.45,-0.2686,-0.0789,0.1897,0.052893,24.103,-557.852936,-557.846258,-557.845314,-557.884461,9
132084,CC1=C(F)C=CC(=N)O1,2.259,75.66,-0.2097,-0.0522,0.1574,0.111704,29.636,-461.946663,-461.938758,-461.937814,-461.979215,9
132085,Cc1c(ccc(=O)[nH]1)F,3.3048,73.59,-0.211,-0.0451,0.1658,0.112813,29.349,-461.986302,-461.978495,-461.97755,-462.018747,9
132086,Cc1c(ccc(=O)o1)F,3.2776,70.21,-0.2305,-0.0648,0.1657,0.099511,28.619,-481.850899,-481.843168,-481.842224,-481.883345,9
132087,CC1=C(F)C=NC(=N)N1,3.7078,74.77,-0.2034,-0.0564,0.147,0.113187,29.464,-458.132629,-458.124686,-458.123742,-458.16543,9
132088,CC1=C(F)C=NC(=N)O1,3.2292,71.05,-0.2285,-0.0738,0.1547,0.099949,28.539,-477.995206,-477.987373,-477.986429,-478.028151,9
132089,Cc1c(cnc(=O)[nH]1)F,5.5036,68.9,-0.2317,-0.0649,0.1668,0.10097,28.309,-478.035148,-478.027422,-478.026478,-478.067779,9
132090,Cc1c(cnc(=O)o1)F,4.7922,65.64,-0.254,-0.085,0.169,0.087483,27.723,-497.899223,-497.891524,-497.89058,-497.931991,9
132091,CC1=C(F)N=CC(=N)N1,2.2179,76.4,-0.2005,-0.0613,0.1391,0.113072,29.491,-458.130091,-458.122222,-458.121278,-458.162651,9
132092,CC1=C(F)N=CC(=N)O1,0.6415,72.51,-0.2246,-0.0803,0.1443,0.099903,28.531,-477.991405,-477.983661,-477.982716,-478.023987,9
132093,Cc1c(ncc(=O)[nH]1)F,3.8557,70.43,-0.2242,-0.0697,0.1545,0.100952,28.308,-478.033924,-478.026268,-478.025324,-478.06635,9
132094,Cc1c(ncc(=O)o1)F,2.4312,67.1,-0.2449,-0.0916,0.1534,0.087628,27.583,-497.896612,-497.889034,-497.88809,-497.929034,9
132095,CC1=C(F)NC(=N)C=N1,1.2147,76.34,-0.2056,-0.052,0.1536,0.112995,29.537,-458.128493,-458.120589,-458.119645,-458.1611,9
132096,CC1=C(F)NC(=N)N=C1,3.4833,74.73,-0.2094,-0.0457,0.1638,0.113345,29.274,-458.138982,-458.13098,-458.130035,-458.172202,9
132097,Cc1ccc(=O)[nH]c1F,3.5921,73.26,-0.215,-0.0366,0.1783,0.112858,29.277,-461.989524,-461.981665,-461.980721,-462.022191,9
132098,Cc1c([nH]c(=O)cn1)F,2.978,70.2,-0.2283,-0.0611,0.1672,0.100787,28.429,-478.031605,-478.02389,-478.022946,-478.064121,9
132099,CC1=C(F)OC(=N)C=C1,2.9286,75.31,-0.2119,-0.0445,0.1674,0.112046,29.396,-461.95216,-461.944275,-461.94333,-461.984773,9
132100,CC1=C(F)OC(=N)C=N1,1.6764,71.86,-0.2279,-0.069,0.159,0.099997,28.515,-477.995142,-477.987381,-477.986437,-478.027714,9
132101,CC1=C(F)OC(=N)N=C1,4.1684,70.55,-0.233,-0.0647,0.1684,0.100344,28.241,-478.004151,-477.996295,-477.99535,-478.037339,9
132102,Cc1ccc(=O)oc1F,4.5285,69.64,-0.2326,-0.0584,0.1742,0.099801,28.445,-481.857191,-481.849426,-481.848482,-481.889838,9
132103,Cc1c(oc(=O)cn1)F,2.8123,66.58,-0.2471,-0.0848,0.1623,0.087677,27.587,-497.897428,-497.889803,-497.888859,-497.929975,9
132104,Cc1cnc(=O)oc1F,5.1567,65.18,-0.2567,-0.0776,0.179,0.087394,27.867,-497.909473,-497.90148,-497.900536,-497.943817,9
132105,NC1=C(F)C=CC(=N)O1,3.4589,74.0,-0.19,-0.0374,0.1526,0.10079,29.637,-477.998851,-477.99116,-477.990216,-478.030922,9
132106,c1cc(=O)[nH]c(c1F)N,4.3245,71.17,-0.1966,-0.0323,0.1643,0.101953,29.255,-478.03613,-478.028567,-478.027623,-478.068,9
132107,c1cc(=O)oc(c1F)N,4.0597,68.71,-0.2051,-0.0475,0.1575,0.088514,28.818,-497.906047,-497.898498,-497.897554,-497.937975,9
132108,NC1=C(F)C=NC(=N)O1,4.4302,69.13,-0.2083,-0.051,0.1573,0.089061,28.725,-494.053424,-494.045726,-494.044782,-494.085817,9
132109,c1c(c([nH]c(=O)n1)N)F,6.8581,66.33,-0.2167,-0.0453,0.1715,0.090141,28.355,-494.08867300000003,-494.081197,-494.080253,-494.120598,9
132110,c1c(c(oc(=O)n1)N)F,6.2646,63.73,-0.2279,-0.0594,0.1685,0.075825,28.583,-513.960834,-513.952732,-513.951788,-513.994336,9
132111,NC1=C(F)N=CC(=N)N1,3.3688,74.41,-0.1884,-0.0487,0.1397,0.102224,29.39,-474.180197,-474.172587,-474.171643,-474.212138,9
132112,NC1=C(F)N=CC(=N)O1,4.2163,71.41,-0.2023,-0.0625,0.1397,0.088903,28.624,-494.047281,-494.039758,-494.038814,-494.079263,9
132113,c1c(=O)[nH]c(c(n1)F)N,5.0935,68.54,-0.2075,-0.0564,0.1511,0.090039,28.28,-494.084457,-494.077063,-494.076119,-494.116221,9
132114,c1c(=O)oc(c(n1)F)N,4.2222,66.37,-0.2162,-0.0733,0.1429,0.076484,27.939,-513.952659,-513.945234,-513.94429,-513.984522,9
132115,NC1=C(F)NC(=N)C=N1,2.1261,74.01,-0.1834,-0.0532,0.1302,0.10193,29.533,-474.173475,-474.165668,-474.164724,-474.205779,9
132116,NC1=C(F)NC(=N)N=C1,4.0404,71.36,-0.1977,-0.0464,0.1513,0.102326,29.16,-474.179319,-474.171496,-474.170552,-474.211827,9
132117,c1cc(=O)[nH]c(c1N)F,4.171,70.24,-0.197,-0.037,0.16,0.101945,29.145,-478.031448,-478.023794,-478.02285,-478.06351,9
132118,c1c(=O)[nH]c(c(n1)N)F,3.6379,68.01,-0.2014,-0.0611,0.1403,0.08988,28.33,-494.077949,-494.070432,-494.069488,-494.109937,9
132119,NC1=C(F)OC(=N)C=C1,3.3697,72.06,-0.1973,-0.0448,0.1525,0.101147,29.197,-477.993888,-477.986194,-477.98525,-478.026063,9
132120,NC1=C(F)OC(=N)C=N1,2.3561,69.49,-0.2019,-0.0696,0.1323,0.089046,28.433,-494.04027,-494.03265,-494.031706,-494.072496,9
132121,NC1=C(F)OC(=N)N=C1,4.3955,67.33,-0.2179,-0.0652,0.1527,0.089385,28.062,-494.044835,-494.037189,-494.036245,-494.077374,9
132122,c1cc(=O)oc(c1N)F,4.8387,66.68,-0.2132,-0.0586,0.1546,0.088892,28.255,-497.899164,-497.891619,-497.890674,-497.931241,9
132123,c1c(=O)oc(c(n1)N)F,3.6907,64.66,-0.2168,-0.0846,0.1322,0.076728,27.513,-513.943383,-513.93595,-513.935006,-513.975424,9
132124,c1c(c(oc(=O)n1)F)N,5.6024,62.25,-0.2337,-0.0778,0.1559,0.076648,27.577,-513.950215,-513.942579,-513.941635,-513.982723,9
132125,OC1=C(F)NC(=N)C=C1,2.0343,71.49,-0.184,-0.0343,0.1496,0.101345,29.496,-478.002227,-477.994545,-477.993601,-478.034261,9
132126,OC1=C(F)C=CC(=N)O1,1.4827,68.64,-0.2033,-0.0466,0.1567,0.088313,28.335,-497.872711,-497.865254,-497.86431,-497.904677,9
132127,FC1=C(F)C=CC(=N)O1,1.2711,63.84,-0.2196,-0.0589,0.1607,0.076162,26.493,-521.889869,-521.882818,-521.881873,-521.921646,9
132128,c1cc(=O)[nH]c(c1O)F,3.4845,65.64,-0.2056,-0.0423,0.1634,0.089269,28.255,-497.907771,-497.90035,-497.899406,-497.939591,9
132129,c1cc(=O)oc(c1F)O,1.7871,63.44,-0.2214,-0.0595,0.1619,0.076282,27.195,-517.779509,-517.772301,-517.771357,-517.811264,9
132130,c1cc(=O)oc(c1F)F,3.0891,58.66,-0.2402,-0.0733,0.1669,0.06393,25.54,-541.794699,-541.787811,-541.786867,-541.826342,9
132131,OC1=C(F)C=NC(=N)N1,3.9993,66.96,-0.2042,-0.0466,0.1576,0.090288,27.717,-494.062059,-494.054756,-494.053812,-494.093966,9
132132,FC1=C(F)C=NC(=N)N1,1.9346,63.09,-0.2165,-0.0611,0.1554,0.077523,26.374,-518.074872,-518.067801,-518.066857,-518.106739,9
132133,OC1=C(F)C=NC(=N)O1,1.8717,64.06,-0.2249,-0.0656,0.1593,0.076988,26.85,-513.925639,-513.91842,-513.917476,-513.957717,9
132134,FC1=C(F)C=NC(=N)O1,2.4825,59.7,-0.2421,-0.0798,0.1623,0.06407,25.624,-537.937882,-537.930876,-537.929932,-537.969905,9
132135,OC1=C(F)C=NC(=O)O1,1.5131,59.98,-0.253,-0.0695,0.1835,0.063899,27.819,-533.84994,-533.841851,-533.840907,-533.883636,9
132136,c1c(c(oc(=O)n1)F)F,3.3044,54.67,-0.265,-0.0939,0.1711,0.051562,25.063,-557.844319,-557.837288,-557.836344,-557.87633,9
132137,FC1=C(F)N=CC(=N)N1,0.9791,64.48,-0.2122,-0.0684,0.1439,0.077348,26.464,-518.071091,-518.064081,-518.063137,-518.10277,9
132138,OC1=C(F)N=CC(=N)O1,3.2886,65.77,-0.217,-0.0728,0.1442,0.076381,27.313,-513.919747,-513.912447,-513.911503,-513.951653,9
132139,FC1=C(F)N=CC(=N)O1,1.173,60.57,-0.2354,-0.0858,0.1496,0.064326,25.424,-537.936423,-537.929545,-537.928601,-537.968133,9
132140,c1c(=O)oc(c(n1)F)O,2.0755,60.88,-0.2345,-0.0872,0.1473,0.064291,26.197,-533.824229,-533.817196,-533.816251,-533.855893,9
132141,c1c(=O)oc(c(n1)F)F,0.9854,55.71,-0.2552,-0.1018,0.1533,0.052025,24.494,-557.838652,-557.831945,-557.831001,-557.870209,9
132142,CC1=CC(=N)C(F)=CN1,6.0157,78.91,-0.1926,-0.0062,0.1864,0.125008,30.854,-442.073451,-442.065308,-442.064364,-442.106054,9
132143,CC1=CC(=N)C(F)=CO1,3.4276,74.3,-0.2225,-0.0283,0.1942,0.11257,29.226,-461.939827,-461.93207,-461.931126,-461.972149,9
132144,Cc1cc(=O)c(c[nH]1)F,7.4125,72.78,-0.2168,-0.0185,0.1983,0.112743,29.772,-461.96971,-461.961746,-461.960802,-462.002299,9
132145,Cc1cc(=O)c(co1)F,5.0116,68.45,-0.2435,-0.0426,0.2009,0.100036,28.405,-481.833647,-481.825961,-481.825017,-481.866018,9
132146,Cc1c[nH]c(cc1=O)F,5.4969,71.58,-0.2223,-0.0138,0.2085,0.112662,29.769,-461.976785,-461.968861,-461.967917,-462.009231,9
132147,CC1=CNC(F)=NC1=N,5.0464,72.37,-0.2172,-0.0157,0.2015,0.113688,29.438,-458.143877,-458.13606,-458.135116,-458.176223,9
132148,Cc1c[nH]c(nc1=O)F,6.7074,66.75,-0.2447,-0.0284,0.2164,0.101295,28.435,-478.041267,-478.033582,-478.032638,-478.073628,9
132149,CC1=COC(F)=CC1=N,1.4029,72.34,-0.2263,-0.0226,0.2037,0.112791,29.016,-461.945168,-461.937509,-461.936565,-461.977371,9
132150,Cc1coc(cc1=O)F,2.9818,66.91,-0.2439,-0.0371,0.2067,0.100256,28.208,-481.842885,-481.835266,-481.834321,-481.875195,9
132151,CC1=COC(F)=NC1=N,2.7419,67.6,-0.2464,-0.0326,0.2138,0.101266,27.872,-478.011016,-478.003501,-478.002557,-478.043232,9
132152,Cc1coc(nc1=O)F,4.6133,62.18,-0.2649,-0.0491,0.2158,0.088692,27.054,-497.906173,-497.898707,-497.897763,-497.938508,9
132153,CC1=NC(=N)C(F)=CN1,6.7299,74.02,-0.2094,-0.0128,0.1967,0.113119,29.826,-458.130879,-458.122821,-458.121877,-458.163805,9
132154,CC1=NC(=N)C(F)=CO1,4.285,69.53,-0.2382,-0.0347,0.2035,0.100545,28.393,-477.999052,-477.991311,-477.990367,-478.031657,9
132155,Cc1nc(=O)c(co1)F,5.3766,63.73,-0.2596,-0.0518,0.2077,0.088028,27.553,-497.893781,-497.886115,-497.88517,-497.926489,9
132156,NC1=CC(=N)C(F)=CN1,6.0203,75.5,-0.1918,-0.005,0.1869,0.114583,30.253,-458.122502,-458.114771,-458.113827,-458.154454,9
132157,NC1=CC(=N)C(F)=CO1,4.5024,71.13,-0.2099,-0.0186,0.1913,0.101777,29.141,-477.991729,-477.984178,-477.983234,-478.023639,9
132158,c1c(=O)c(c[nH]c1N)F,7.6977,69.37,-0.2148,-0.0128,0.202,0.102087,29.468,-478.019446,-478.01178,-478.010836,-478.051421,9
132159,c1c(=O)c(coc1N)F,6.2036,65.35,-0.2339,-0.0288,0.2051,0.08925,28.379,-497.887269,-497.879804,-497.87886,-497.919157,9
132160,NC1=CNC(F)=CC1=N,3.7119,75.17,-0.1803,0.0021,0.1824,0.114167,30.617,-458.128584,-458.12079,-458.119846,-458.160541,9
132161,c1c(=O)c(c[nH]c1F)N,5.2098,69.52,-0.1973,-0.0111,0.1863,0.102088,29.433,-478.028554,-478.02102,-478.020076,-478.060308,9
132162,NC1=CNC(F)=NC1=N,4.786,70.22,-0.1948,-0.007,0.1878,0.102941,29.259,-474.195608,-474.188086,-474.187142,-474.227418,9
132163,c1c(c(=O)nc([nH]1)F)N,6.5602,64.7,-0.2112,-0.0217,0.1896,0.090662,28.178,-494.092965,-494.085638,-494.084694,-494.124673,9
132164,NC1=COC(F)=CC1=N,1.3098,70.11,-0.2056,-0.02,0.1855,0.102009,28.843,-477.996356,-477.98899,-477.988046,-478.028046,9
132165,c1c(=O)c(coc1F)N,2.9086,64.77,-0.2205,-0.0348,0.1858,0.08962,27.939,-497.894133,-497.886886,-497.885941,-497.925767,9
132166,NC1=COC(F)=NC1=N,2.9067,65.31,-0.2181,-0.0278,0.1904,0.090504,27.725,-494.061969,-494.054749,-494.053805,-494.093638,9
132167,c1c(c(=O)nc(o1)F)N,4.7226,60.03,-0.2329,-0.0448,0.1881,0.078019,26.85,-513.95715,-513.950036,-513.949092,-513.98881,9
132168,NC1=[NH+]C(=N)C(F)=C[N-]1,3.4529,70.88,-0.2048,-0.0233,0.1815,0.103214,28.876,-474.19946,-474.192001,-474.191056,-474.231256,9
132169,NC1=NC(=N)C(F)=CO1,5.5293,66.03,-0.2311,-0.0221,0.209,0.090148,28.196,-494.058836,-494.051405,-494.050461,-494.09077,9
132170,c1c(c(=O)nc(o1)N)F,6.4967,60.32,-0.2505,-0.0364,0.2141,0.077574,27.46,-513.955298,-513.947896,-513.946952,-513.987295,9
132171,OC1=CC(=N)C(F)=CN1,6.2286,71.17,-0.2013,-0.0138,0.1875,0.101572,29.381,-477.996217,-477.988595,-477.987651,-478.028161,9
132172,OC1=CNC(F)=CC1=N,5.2692,70.6,-0.1909,-0.0018,0.1891,0.101182,29.782,-477.993916,-477.986064,-477.98512,-478.026226,9
132173,FC1=CC(=N)C(F)=CN1,5.1628,66.49,-0.2055,-0.0162,0.1893,0.089206,27.874,-502.022276,-502.014917,-502.013972,-502.054174,9
132174,FC1=CC(=N)C(F)=CO1,2.5059,61.89,-0.236,-0.0376,0.1984,0.077157,25.95,-521.88809,-521.881236,-521.880292,-521.91962,9
132175,c1c(=O)c(c[nH]c1F)O,6.707,64.82,-0.2131,-0.0151,0.198,0.089166,28.62,-497.893987,-497.886474,-497.88553,-497.925883,9
132176,c1c(=O)c(coc1F)F,3.4953,56.45,-0.2577,-0.0512,0.2065,0.064663,25.105,-541.781905,-541.775142,-541.774198,-541.813434,9
132177,OC1=NC(=N)C(F)=CN1,5.5215,65.61,-0.2149,-0.0158,0.1991,0.090682,27.801,-494.070983,-494.063697,-494.062752,-494.102796,9
132178,FC1=NC(=N)C(F)=CN1,5.5143,61.87,-0.2257,-0.0262,0.1994,0.07787,26.493,-518.084974,-518.0779,-518.076956,-518.116744,9
132179,OC1=NC(=N)C(F)=CO1,4.9275,61.46,-0.2439,-0.0341,0.2097,0.077934,26.475,-513.931591,-513.924549,-513.923605,-513.963299,9
132180,FC1=NC(=N)C(F)=CO1,2.7713,57.4,-0.2559,-0.0457,0.2102,0.065531,24.832,-537.949523,-537.942805,-537.941861,-537.981089,9
132181,c1c(c(=O)nc(o1)O)F,4.058,55.64,-0.2657,-0.0499,0.2158,0.065904,25.241,-533.831511,-533.82469,-533.823746,-533.863111,9
132182,c1c(c(=O)nc(o1)F)F,4.4818,51.88,-0.2797,-0.0639,0.2157,0.053069,23.963,-557.843763,-557.837149,-557.836204,-557.875327,9
132183,CC1=CC(=N)C=C(F)O1,2.3342,73.97,-0.2241,-0.0212,0.2029,0.112448,29.132,-461.948479,-461.940759,-461.939815,-461.980804,9
132184,CC1=CC(=N)N=C(F)N1,5.8157,73.49,-0.2162,-0.016,0.2001,0.113382,29.559,-458.145451,-458.137535,-458.136591,-458.178007,9
132185,CC1=CC(=N)N=C(F)O1,3.6828,69.29,-0.2437,-0.0313,0.2124,0.100951,27.955,-478.014815,-478.00725,-478.006306,-478.047138,9
132186,Cc1cc(=O)cc([nH]1)F,6.2155,72.04,-0.2197,-0.0149,0.2048,0.112475,29.825,-461.977471,-461.96953,-461.968586,-462.010001,9
132187,Cc1cc(=O)cc(o1)F,3.9755,67.9,-0.239,-0.0358,0.2031,0.100021,28.259,-481.845841,-481.838229,-481.837285,-481.87816,9
132188,Cc1cc(=O)nc([nH]1)F,7.5417,67.21,-0.2414,-0.0292,0.2122,0.101105,28.493,-478.042739,-478.035017,-478.034073,-478.075216,9
132189,Cc1cc(=O)nc(o1)F,5.5986,63.22,-0.2606,-0.0479,0.2127,0.088439,27.095,-497.910072,-497.902594,-497.90165,-497.942455,9
132190,CC1=NC(=N)C=C(F)N1,5.6906,73.36,-0.2121,-0.017,0.1951,0.112849,29.908,-458.138316,-458.130229,-458.129284,-458.171222,9
132191,CC1=NC(=N)C=C(F)O1,3.3919,69.15,-0.2383,-0.0334,0.2049,0.100538,28.257,-478.010775,-478.003099,-478.002155,-478.043294,9
132192,CC1=NC(=N)N=C(F)N1,6.2989,68.62,-0.2374,-0.0307,0.2067,0.101393,28.573,-474.200812,-474.192954,-474.19201,-474.233765,9
132193,CC1=NC(=N)N=C(F)O1,3.8707,64.59,-0.2656,-0.0446,0.2209,0.088924,27.072,-494.072497,-494.064976,-494.064032,-494.105093,9
132194,Cc1nc(=O)cc(o1)F,4.3268,63.32,-0.2572,-0.0457,0.2115,0.087986,27.411,-497.906703,-497.899099,-497.898155,-497.939331,9
132195,Cc1nc(=O)nc(o1)F,5.5753,58.62,-0.2791,-0.0595,0.2195,0.076375,26.237,-513.969217,-513.961751,-513.960806,-514.002029,9
132196,NC1=CC(=N)C=C(F)N1,4.7929,75.2,-0.195,0.0034,0.1983,0.114304,30.22,-458.126858,-458.119147,-458.118203,-458.158854,9
132197,NC1=CC(=N)C=C(F)O1,3.433,70.91,-0.2104,-0.0077,0.2026,0.101659,29.015,-477.999563,-477.992035,-477.99109,-478.031531,9
132198,NC1=CC(=N)N=C(F)N1,6.2424,70.43,-0.2084,-0.0011,0.2072,0.102857,29.056,-474.19488,-474.18732,-474.186376,-474.226881,9
132199,NC1=CC(=N)N=C(F)O1,4.9189,66.44,-0.2223,-0.0142,0.208,0.090183,27.856,-494.06666,-494.059303,-494.058359,-494.098589,9
132200,c1c(=O)cc([nH]c1N)F,6.5343,68.86,-0.2164,-0.0053,0.2111,0.101842,29.45,-478.027095,-478.019459,-478.018514,-478.059089,9
132201,c1c(=O)cc(oc1N)F,5.1597,64.95,-0.2302,-0.0194,0.2108,0.089229,28.198,-497.898622,-497.891214,-497.89027,-497.930522,9
132202,c1c([nH]c(nc1=O)F)N,8.2058,64.21,-0.2337,-0.013,0.2207,0.090385,28.243,-494.093369,-494.085902,-494.084958,-494.125374,9
132203,c1c(oc(nc1=O)F)N,6.9174,60.5,-0.2462,-0.0277,0.2185,0.077645,27.096,-513.964099,-513.956829,-513.955885,-513.996023,9
132204,NC1=[NH+]C(=N)C=C(F)[N-]1,3.4181,70.43,-0.2059,-0.0162,0.1897,0.103137,28.917,-474.213705,-474.206268,-474.205324,-474.24553,9
132205,NC1=NC(=N)C=C(F)O1,4.6856,65.83,-0.2297,-0.0099,0.2198,0.090154,28.019,-494.070402,-494.063024,-494.06208,-494.102326,9
132206,NC1=NC(=N)N=C(F)N1,6.845,65.56,-0.2301,-0.0105,0.2196,0.091167,28.031,-490.25848,-490.251052,-490.250108,-490.290588,9
132207,NC1=NC(=N)N=C(F)O1,5.207,61.47,-0.2475,-0.0203,0.2272,0.078482,26.927,-510.132938,-510.125671,-510.124727,-510.164956,9
132208,c1c(=O)nc(oc1F)N,5.4633,60.08,-0.2471,-0.0249,0.2221,0.07754,27.272,-513.967726,-513.960378,-513.959434,-513.999729,9
132209,c1(nc(=O)nc(o1)F)N,7.0609,55.58,-0.2679,-0.0333,0.2345,0.065742,26.239,-530.031972,-530.024601,-530.023657,-530.06437,9
132210,OC1=CC(=N)C=C(F)N1,4.9643,70.82,-0.2052,-0.0063,0.1988,0.101361,29.304,-478.000132,-477.992546,-477.991602,-478.032103,9
132211,FC1=CC(=N)C=C(F)N1,4.0204,66.07,-0.2086,-0.0047,0.2039,0.088678,28.027,-502.025686,-502.018151,-502.017206,-502.058075,9
132212,FC1=CC(=N)C=C(F)O1,1.7019,61.71,-0.2369,-0.0268,0.2101,0.077022,25.866,-521.895169,-521.888328,-521.887384,-521.926761,9
132213,OC1=CC(=N)N=C(F)N1,5.8631,65.98,-0.2204,-0.0105,0.2099,0.089815,28.212,-494.067297,-494.059822,-494.058878,-494.099306,9
132214,OC1=NC(=N)C=C(F)N1,4.5556,65.15,-0.2168,-0.005,0.2119,0.090403,27.855,-494.078398,-494.071047,-494.070103,-494.110376,9
132215,FC1=CC(=N)N=C(F)N1,4.4952,61.37,-0.2281,-0.017,0.2111,0.077536,26.595,-518.091809,-518.084638,-518.083694,-518.123791,9
132216,OC1=CC(=N)N=C(F)O1,4.0936,61.56,-0.2367,-0.0235,0.2132,0.077586,26.64,-513.942454,-513.935285,-513.93434,-513.974326,9
132217,OC1=NC(=N)C=C(F)O1,3.9795,61.26,-0.243,-0.0222,0.2209,0.077895,26.345,-513.942663,-513.935655,-513.934711,-513.974381,9
132218,FC1=CC(=N)N=C(F)O1,1.889,57.21,-0.2554,-0.0349,0.2205,0.065521,24.682,-537.960143,-537.953468,-537.952524,-537.991713,9
132219,c1c(=O)cc([nH]c1O)F,5.3571,63.93,-0.222,-0.0049,0.2171,0.089261,28.391,-497.907074,-497.899646,-497.898701,-497.938954,9
132220,c1c(=O)cc(oc1F)F,2.4391,56.07,-0.2526,-0.0416,0.211,0.064589,24.978,-541.79255,-541.785831,-541.784887,-541.824096,9
132221,c1c(=O)nc(oc1O)F,5.7236,55.86,-0.2628,-0.0387,0.2241,0.065216,25.643,-533.838969,-533.831978,-533.831034,-533.870764,9
132222,c1c(=O)nc(oc1F)O,3.0525,55.43,-0.2617,-0.0382,0.2235,0.065875,25.056,-533.843571,-533.836807,-533.835863,-533.875173,9
132223,c1c(=O)nc(oc1F)F,3.6334,51.65,-0.2758,-0.0528,0.2231,0.053016,23.812,-557.8554,-557.848826,-557.847882,-557.886986,9
132224,OC1=NC(=N)N=C(F)N1,5.178,60.56,-0.2398,-0.0189,0.2209,0.078982,26.466,-510.141105,-510.133991,-510.133047,-510.173117,9
132225,OC1=NC(=N)N=C(F)O1,4.8478,56.9,-0.2659,-0.0338,0.2321,0.066229,25.202,-530.003466,-529.99661,-529.995666,-530.035238,9
132226,FC1=NC(=N)N=C(F)O1,2.8807,52.73,-0.2821,-0.046,0.2361,0.053918,23.492,-554.019864,-554.01336,-554.012416,-554.05146,9
132227,c1(=O)nc(oc(n1)F)O,4.4998,51.02,-0.2838,-0.0486,0.2352,0.054262,23.864,-549.906054,-549.899429,-549.898485,-549.937775,9
132228,c1(=O)nc(oc(n1)F)F,3.9455,47.25,-0.2989,-0.0645,0.2344,0.041399,22.647,-573.916333,-573.909889,-573.908945,-573.948076,9
132229,FC1=CC(=N)NC(=O)N1,1.3154,65.05,-0.235,-0.0218,0.2133,0.090802,27.53,-494.103521,-494.096273,-494.095329,-494.135454,9
132230,FC1=CC(=N)NC(=O)O1,1.1946,61.0,-0.2584,-0.0345,0.2239,0.078326,26.01,-513.971543,-513.964586,-513.963642,-514.00334,9
132231,FC1=CC(=N)OC(=O)O1,1.8498,57.45,-0.2729,-0.0501,0.2228,0.065019,25.159,-533.8392,-533.832287,-533.831343,-533.871181,9
132232,FC1=CC(=O)NC(=N)N1,4.4208,64.86,-0.2397,-0.0279,0.2118,0.090572,27.747,-494.098915,-494.091587,-494.090643,-494.130941,9
132233,FC1=CC(=O)NC(=N)O1,2.2257,60.72,-0.263,-0.0417,0.2213,0.078059,26.182,-513.969942,-513.962913,-513.961969,-514.001891,9
132234,c1c(=O)[nH]c(=O)[nH]c1F,3.0007,59.39,-0.2588,-0.036,0.2228,0.078827,26.278,-514.008571,-514.001569,-514.000625,-514.04032,9
132235,c1c(=O)[nH]c(=O)oc1F,1.3259,55.49,-0.2842,-0.0507,0.2335,0.066126,24.957,-533.875351,-533.868561,-533.867617,-533.907056,9
132236,FC1=CC(=O)OC(=N)O1,4.0168,57.15,-0.2818,-0.0593,0.2225,0.064717,25.339,-533.833835,-533.82682,-533.825876,-533.86617,9
132237,FC1=NC(=N)NC(=O)N1,2.3148,60.19,-0.2597,-0.0344,0.2253,0.079777,25.939,-510.174011,-510.167035,-510.166091,-510.205885,9
132238,FC1=NC(=N)NC(=O)O1,0.877,56.36,-0.2816,-0.0476,0.234,0.067053,24.662,-530.040715,-530.033949,-530.033005,-530.072509,9
132239,FC1=NC(=N)OC(=O)O1,0.4573,52.9,-0.3064,-0.0641,0.2423,0.053495,23.908,-549.900884,-549.89415,-549.893206,-549.932917,9
132240,FC1=NC(=O)NC(=N)N1,5.158,59.98,-0.2681,-0.0378,0.2303,0.079367,26.205,-510.164941,-510.157892,-510.156948,-510.19687,9
132241,FC1=NC(=O)NC(=N)O1,3.014,56.08,-0.2864,-0.0527,0.2337,0.066628,24.877,-530.034079,-530.027235,-530.02629,-530.066015,9
132242,FC1=NC(=O)OC(=N)O1,3.9263,52.46,-0.3151,-0.0716,0.2435,0.053251,24.038,-549.896499,-549.889677,-549.888733,-549.928795,9
132243,C#Cc1cccc(c1)F,1.1105,82.19,-0.2382,-0.0375,0.2007,0.100969,28.347,-407.553657,-407.546393,-407.545448,-407.585399,9
132244,c1cc(cc(c1)F)C#N,3.9769,75.17,-0.2688,-0.0605,0.2083,0.090858,26.104,-423.658371,-423.651506,-423.650561,-423.689913,9
132245,C#Cc1ccnc(c1)F,2.9205,77.03,-0.2642,-0.059,0.2052,0.089546,27.056,-423.607659,-423.600582,-423.599638,-423.639332,9
132246,c1cnc(cc1C#N)F,1.6995,70.27,-0.2866,-0.0832,0.2033,0.07926,24.945,-439.709742,-439.703034,-439.702089,-439.741229,9
132247,C#Cc1cc(cnc1)F,1.6337,77.96,-0.2498,-0.0532,0.1966,0.089364,27.226,-423.598075,-423.590949,-423.590005,-423.629772,9
132248,c1c(cncc1F)C#N,2.7328,70.98,-0.2822,-0.0769,0.2054,0.079133,25.076,-439.700989,-439.694237,-439.693292,-439.732503,9
132249,C#Cc1cc(ccn1)F,0.9337,77.78,-0.2528,-0.0488,0.204,0.089335,27.156,-423.599335,-423.592238,-423.591294,-423.631013,9
132250,c1cnc(cc1F)C#N,4.6734,70.71,-0.2903,-0.0729,0.2175,0.079062,25.046,-439.702302,-439.695574,-439.69463,-439.733789,9
132251,C#Cc1cc(ncn1)F,2.2244,72.4,-0.2771,-0.0702,0.2069,0.077842,25.959,-439.656686,-439.649739,-439.648795,-439.688333,9
132252,c1c(ncnc1F)C#N,2.2982,65.56,-0.3007,-0.0955,0.2052,0.067429,23.951,-455.756823,-455.750227,-455.749282,-455.788284,9
132253,C#Cc1cccc(n1)F,2.9837,78.16,-0.2477,-0.0537,0.194,0.089411,27.094,-423.606562,-423.59949,-423.598546,-423.638216,9
132254,c1cc(nc(c1)F)C#N,5.4927,70.97,-0.2808,-0.0775,0.2033,0.079144,24.985,-439.70932,-439.702617,-439.701673,-439.740783,9
132255,C#Cc1ccnc(n1)F,3.6946,72.72,-0.2738,-0.0753,0.1985,0.077886,25.857,-439.658733,-439.651817,-439.650873,-439.690357,9
132256,c1cnc(nc1C#N)F,3.7161,65.81,-0.2969,-0.1006,0.1963,0.067462,23.866,-455.758555,-455.751985,-455.75104,-455.789997,9
132257,C#Cc1cncc(n1)F,1.342,74.58,-0.2601,-0.0742,0.1859,0.077504,26.12,-439.648072,-439.64111,-439.640166,-439.67971,9
132258,c1c(nc(cn1)F)C#N,3.4801,67.36,-0.2948,-0.0987,0.1961,0.067134,24.087,-455.748667,-455.742056,-455.741112,-455.780123,9
132259,C#Cc1nccc(n1)F,1.6163,73.3,-0.2679,-0.0643,0.2036,0.077671,26.017,-439.655032,-439.648089,-439.647145,-439.686653,9
132260,c1cnc(nc1F)C#N,5.5145,66.17,-0.2988,-0.0894,0.2094,0.067322,23.979,-455.755733,-455.749151,-455.748207,-455.787151,9
132261,C#Cc1ncnc(n1)F,1.7936,67.71,-0.2922,-0.0866,0.2056,0.066199,24.798,-455.710291,-455.703487,-455.702543,-455.741902,9
132262,c1nc(nc(n1)F)C#N,3.0131,60.83,-0.3192,-0.1133,0.2059,0.055706,22.867,-471.807821,-471.801359,-471.800415,-471.839232,9
132263,CC1=CC(=N)NC(F)=N1,1.3079,73.71,-0.2213,-0.0304,0.1909,0.11346,29.211,-458.149385,-458.141672,-458.140728,-458.181673,9
132264,CC1=CC(=N)OC(F)=C1,2.9705,75.03,-0.2139,-0.0398,0.1741,0.111823,29.475,-461.955077,-461.947248,-461.946304,-461.987573,9
132265,CC1=CC(=N)OC(F)=N1,1.2161,70.06,-0.2397,-0.0499,0.1899,0.10053,28.161,-478.019924,-478.012338,-478.011394,-478.052229,9
132266,Cc1cc(=O)[nH]c(c1)F,3.4835,72.68,-0.2183,-0.0319,0.1864,0.112694,29.379,-461.991894,-461.984109,-461.983165,-462.024351,9
132267,Cc1cc(=O)[nH]c(n1)F,1.5013,67.73,-0.2474,-0.0419,0.2055,0.101422,28.007,-478.056931,-478.049406,-478.048462,-478.089159,9
132268,Cc1cc(=O)oc(c1)F,4.6747,69.25,-0.2361,-0.0535,0.1826,0.099625,28.519,-481.860509,-481.852807,-481.851863,-481.89299,9
132269,Cc1cc(=O)oc(n1)F,3.1915,64.33,-0.2657,-0.0646,0.2011,0.08822,27.269,-497.924186,-497.916701,-497.915757,-497.956486,9
132270,CC1=CC(F)=CC(=N)O1,3.7555,74.93,-0.2141,-0.0423,0.1718,0.111759,29.576,-461.955588,-461.94775,-461.946806,-461.988064,9
132271,Cc1cc(cc(=O)[nH]1)F,4.6302,72.86,-0.2196,-0.035,0.1846,0.112908,29.28,-461.994979,-461.987237,-461.986293,-462.027364,9
132272,Cc1cc(cc(=O)o1)F,4.1551,69.42,-0.2384,-0.0534,0.185,0.099612,28.544,-481.861099,-481.853427,-481.852482,-481.893484,9
132273,CC1=CC(F)=NC(=N)N1,4.9521,73.49,-0.2136,-0.043,0.1706,0.11361,29.191,-458.154502,-458.146704,-458.14576,-458.187098,9
132274,CC1=CC(F)=NC(=N)O1,4.2267,69.62,-0.2378,-0.0596,0.1782,0.100364,28.273,-478.017902,-478.010206,-478.009262,-478.050566,9
132275,Cc1cc(nc(=O)[nH]1)F,6.7247,67.8,-0.2446,-0.0515,0.1931,0.101335,28.08,-478.056676,-478.049057,-478.048113,-478.089177,9
132276,Cc1cc(nc(=O)o1)F,5.8801,64.41,-0.2678,-0.0701,0.1977,0.087942,27.425,-497.922295,-497.914717,-497.913773,-497.954872,9
132277,CC1=NC(=N)NC(F)=C1,3.2031,74.01,-0.2127,-0.0394,0.1733,0.113035,29.466,-458.145007,-458.137111,-458.136167,-458.177781,9
132278,CC1=NC(=N)NC(F)=N1,1.1709,68.55,-0.242,-0.0478,0.1942,0.10191,28.016,-474.213565,-474.205963,-474.205019,-474.246,9
132279,CC1=NC(=N)OC(F)=C1,3.849,70.61,-0.2375,-0.0576,0.1799,0.099645,28.669,-478.009704,-478.001881,-478.000937,-478.042556,9
132280,CC1=NC(=N)OC(F)=N1,1.8839,65.38,-0.2675,-0.0675,0.1999,0.088348,27.362,-494.076597,-494.069013,-494.068069,-494.109202,9
132281,Cc1cc(oc(=O)n1)F,5.0399,64.96,-0.2633,-0.0708,0.1925,0.08725,27.899,-497.91631,-497.908475,-497.90753,-497.94952,9
132282,Cc1nc(=O)oc(n1)F,3.1191,59.78,-0.3011,-0.0819,0.2191,0.07601,26.558,-513.981576,-513.974018,-513.973074,-514.01431,9
132283,CC1=NC(F)=CC(=N)N1,2.1172,73.4,-0.2165,-0.0381,0.1784,0.113668,29.03,-458.154933,-458.14714,-458.146195,-458.187697,9
132284,CC1=NC(F)=CC(=N)O1,2.8272,69.92,-0.2354,-0.0544,0.181,0.100206,28.381,-478.020931,-478.013225,-478.01228,-478.053492,9
132285,Cc1[nH]c(=O)cc(n1)F,3.6311,67.87,-0.2445,-0.0464,0.1981,0.101357,27.999,-478.058686,-478.051062,-478.050118,-478.091328,9
132286,Cc1nc(cc(=O)o1)F,2.451,64.48,-0.2632,-0.0654,0.1978,0.088048,27.374,-497.925883,-497.918321,-497.917377,-497.958408,9
132287,CC1=NC(F)=NC(=N)N1,4.2164,68.02,-0.24,-0.0539,0.1861,0.102124,27.816,-474.218186,-474.210495,-474.209551,-474.25128,9
132288,CC1=NC(F)=NC(=N)O1,2.7438,64.31,-0.2635,-0.0717,0.1918,0.088875,27.017,-494.082009,-494.074456,-494.073512,-494.114732,9
132289,Cc1[nH]c(=O)nc(n1)F,5.8717,62.59,-0.2767,-0.0632,0.2135,0.089791,26.796,-494.118829,-494.111316,-494.110372,-494.151691,9
132290,Cc1nc(nc(=O)o1)F,4.4495,59.28,-0.301,-0.0826,0.2185,0.076318,26.281,-513.985537,-513.978044,-513.977099,-514.018336,9
132291,NC1=CC(=N)NC(F)=N1,1.7778,71.03,-0.2002,-0.0135,0.1867,0.102789,29.21,-474.207133,-474.199646,-474.198702,-474.238964,9
132292,NC1=CC(=N)OC(F)=C1,4.3979,72.13,-0.1989,-0.0225,0.1765,0.101105,29.524,-478.009597,-478.002003,-478.001059,-478.041592,9
132293,NC1=CC(=N)OC(F)=N1,3.0227,67.58,-0.2136,-0.0297,0.1839,0.089751,28.299,-494.07932,-494.071895,-494.070951,-494.11124,9
132294,c1c(cc([nH]c1=O)F)N,4.5853,69.68,-0.2076,-0.0144,0.1933,0.101948,29.456,-478.046752,-478.039224,-478.038279,-478.078593,9
132295,c1c(nc([nH]c1=O)F)N,3.0439,65.07,-0.2232,-0.0206,0.2026,0.090745,28.077,-494.11717,-494.109838,-494.108894,-494.148939,9
132296,c1c(cc(oc1=O)F)N,6.2815,66.32,-0.2225,-0.0316,0.1908,0.088815,28.755,-497.917999,-497.910469,-497.909525,-497.949958,9
132297,c1c(nc(oc1=O)F)N,5.1572,61.78,-0.2379,-0.0379,0.2,0.077182,27.653,-513.987715,-513.980082,-513.979137,-514.020209,9
132298,NC1=CC(F)=CC(=N)O1,5.0965,72.64,-0.1967,-0.0234,0.1732,0.100798,29.702,-478.010599,-478.002947,-478.002003,-478.042646,9
132299,c1c(cc(=O)[nH]c1N)F,5.7467,70.07,-0.2052,-0.0186,0.1867,0.101925,29.357,-478.046469,-478.03893,-478.037986,-478.078352,9
132300,c1c(cc(=O)oc1N)F,5.2431,67.23,-0.2147,-0.0332,0.1815,0.088603,28.808,-497.918482,-497.910961,-497.910017,-497.950426,9
132301,NC1=CC(F)=NC(=N)O1,5.6053,67.24,-0.2201,-0.0341,0.186,0.089457,28.483,-494.077948,-494.070368,-494.069424,-494.110201,9
132302,c1c([nH]c(=O)nc1F)N,8.0522,64.99,-0.2302,-0.0295,0.2007,0.09046,28.213,-494.111311,-494.103923,-494.102979,-494.143181,9
132303,c1c(oc(=O)nc1F)N,7.3517,62.05,-0.2423,-0.0437,0.1987,0.076742,27.907,-513.984145,-513.976487,-513.975543,-514.016593,9
132304,NC1=NC(=[NH2+])[N-]C(F)=C1,2.9369,69.13,-0.2184,0.0038,0.2222,0.102968,29.705,-474.240494,-474.232896,-474.231952,-474.272258,9
132305,NC1=NC(=N)NC(F)=N1,2.5752,65.48,-0.2246,-0.0219,0.2026,0.09118,28.083,-490.281158,-490.273416,-490.272472,-490.314257,9
132306,NC1=NC(=N)OC(F)=C1,5.0547,67.41,-0.2245,-0.0321,0.1923,0.089054,28.806,-494.075014,-494.067305,-494.066361,-494.107395,9
132307,NC1=NC(=N)OC(F)=N1,3.7481,64.83,-0.2637,-0.0458,0.2179,0.07521,30.378,-510.148988,-510.140216,-510.139272,-510.183507,9
132308,c1c(nc(=O)oc1F)N,6.5159,61.86,-0.254,-0.0411,0.2129,0.076799,27.981,-513.984112,-513.976422,-513.975478,-514.016559,9
132309,NC1=NC(=O)OC(F)=N1,5.358,59.01,-0.2798,-0.0532,0.2266,0.064781,28.005,-530.058656,-530.050437,-530.049493,-530.092569,9
132310,NC1=NC(F)=CC(=N)O1,4.5712,67.17,-0.2174,-0.0284,0.189,0.08952,28.437,-494.083996,-494.076438,-494.075493,-494.116106,9
132311,c1c(=O)[nH]c(nc1F)N,5.0001,64.95,-0.2285,-0.0241,0.2044,0.0908,27.925,-494.117743,-494.110462,-494.109518,-494.149476,9
132312,c1c(nc(oc1=O)N)F,4.098,61.76,-0.2387,-0.0391,0.1996,0.077165,27.553,-513.991383,-513.983782,-513.982838,-514.023888,9
132313,NC1=NC(F)=NC(=N)N1,5.7263,65.13,-0.2298,-0.0258,0.204,0.091587,27.824,-490.280075,-490.272701,-490.271757,-490.312007,9
132314,NC1=NC(F)=NC(=N)O1,4.55,61.59,-0.2473,-0.0406,0.2067,0.078446,26.866,-510.149746,-510.142408,-510.141463,-510.181904,9
132315,c1([nH]c(=O)nc(n1)F)N,7.4589,59.71,-0.2613,-0.0341,0.2272,0.079106,26.907,-510.181385,-510.1741,-510.173155,-510.213325,9
132316,c1(nc(nc(=O)o1)F)N,6.1636,56.59,-0.2772,-0.0525,0.2247,0.065994,26.122,-530.054575,-530.04737,-530.046426,-530.086577,9
132317,OC1=CC(F)=CC(=N)N1,3.5347,70.72,-0.193,-0.0163,0.1767,0.101817,29.051,-478.019598,-478.012181,-478.011237,-478.051408,9
132318,FC1=CC(F)=CC(=N)N1,3.1487,66.73,-0.2063,-0.0285,0.1777,0.08899,27.62,-502.033719,-502.026589,-502.025645,-502.065419,9
132319,OC1=CC(F)=CC(=N)O1,3.0509,67.52,-0.2105,-0.0338,0.1767,0.088542,28.116,-497.887921,-497.880612,-497.879668,-497.919767,9
132320,FC1=CC(F)=CC(=N)O1,2.1047,63.05,-0.2252,-0.0467,0.1785,0.076199,26.421,-521.904854,-521.897883,-521.896939,-521.936576,9
132321,c1c(cc(=O)oc1O)F,2.8719,62.19,-0.2318,-0.0462,0.1857,0.076527,26.993,-517.795531,-517.788433,-517.787488,-517.827226,9
132322,c1c(cc(oc1=O)F)F,3.2276,57.77,-0.2495,-0.0601,0.1894,0.06404,25.441,-541.810654,-541.803841,-541.802897,-541.84226,9
132323,OC1=CC(F)=NC(=N)N1,5.1898,65.8,-0.215,-0.03,0.1851,0.090565,27.599,-494.085871,-494.078689,-494.077745,-494.11764,9
132324,FC1=CC(F)=NC(=N)N1,3.0866,61.84,-0.2275,-0.0452,0.1823,0.077935,26.084,-518.102798,-518.095906,-518.094961,-518.134471,9
132325,OC1=CC(F)=NC(=N)O1,3.0803,62.35,-0.2368,-0.0489,0.1879,0.077528,26.461,-513.953539,-513.946504,-513.945559,-513.9854,9
132326,FC1=CC(F)=NC(=N)O1,3.7745,58.42,-0.253,-0.0638,0.1892,0.064539,25.292,-537.965962,-537.959124,-537.95818,-537.997771,9
132327,OC1=CC(F)=NC(=O)O1,1.7253,59.26,-0.2644,-0.0616,0.2029,0.064084,27.476,-533.864697,-533.856746,-533.855802,-533.898176,9
132328,FC1=CC(F)=NC(=O)O1,2.2142,55.43,-0.2783,-0.0784,0.1999,0.051256,26.304,-557.882306,-557.874508,-557.873563,-557.91583,9
132329,OC1=NC(F)=CC(=N)N1,1.6756,65.51,-0.2179,-0.0248,0.1931,0.091278,26.961,-494.094606,-494.087636,-494.086692,-494.126144,9
132330,FC1=CC(=N)NC(F)=N1,2.9498,61.61,-0.2311,-0.0393,0.1919,0.078093,25.893,-518.10249,-518.095678,-518.094734,-518.134013,9
132331,OC1=NC(F)=CC(=N)O1,2.5628,62.28,-0.2344,-0.0426,0.1918,0.077885,26.185,-513.958792,-513.951873,-513.950929,-513.99042,9
132332,OC1=CC(=N)OC(F)=N1,2.0459,62.57,-0.2315,-0.0436,0.188,0.077696,26.435,-513.956257,-513.949269,-513.948324,-513.987923,9
132333,FC1=CC(=N)OC(F)=N1,0.786,58.1,-0.2499,-0.0587,0.1912,0.065076,24.923,-537.971732,-537.965017,-537.964073,-538.00331,9
132334,c1c(nc(oc1=O)O)F,3.0634,56.96,-0.2603,-0.056,0.2043,0.065709,25.219,-533.864147,-533.857368,-533.856423,-533.895695,9
132335,c1c(nc(oc1=O)F)O,3.3223,57.13,-0.2594,-0.0558,0.2036,0.065607,25.408,-533.863052,-533.856209,-533.855265,-533.894642,9
132336,c1c(nc(oc1=O)F)F,1.2556,52.89,-0.278,-0.0728,0.2052,0.052854,24.013,-557.876652,-557.870056,-557.869112,-557.908168,9
132337,OC1=NC(F)=NC(=N)N1,3.6486,60.49,-0.2434,-0.0385,0.2048,0.079858,25.637,-510.15921,-510.152418,-510.151473,-510.190746,9
132338,FC1=NC(F)=NC(=N)N1,2.2302,56.49,-0.2566,-0.0558,0.2008,0.066975,24.402,-534.17,-534.163407,-534.162463,-534.20149,9
132339,OC1=NC(F)=NC(=N)O1,2.9214,56.98,-0.2654,-0.0584,0.2071,0.066704,24.683,-530.021451,-530.014747,-530.013802,-530.053101,9
132340,OC1=NC(=N)OC(F)=N1,0.9592,60.24,-0.2814,-0.0623,0.2192,0.063326,28.362,-530.023012,-530.014741,-530.013797,-530.057272,9
132341,FC1=NC(F)=NC(=N)O1,2.2051,56.3,-0.2927,-0.0773,0.2153,0.050254,27.341,-554.0353,-554.027132,-554.026188,-554.069856,9
132342,OC1=NC(F)=NC(=O)O1,2.0367,53.91,-0.2976,-0.0753,0.2223,0.052827,25.985,-549.926388,-549.918717,-549.917773,-549.959834,9
132343,OC1=NC(=O)OC(F)=N1,3.6436,54.36,-0.2957,-0.073,0.2227,0.052769,26.013,-549.927723,-549.920021,-549.919077,-549.961345,9
132344,FC1=NC(F)=NC(=O)O1,1.5194,50.23,-0.3104,-0.0915,0.2189,0.039955,24.796,-573.94274,-573.935183,-573.934239,-573.976624,9
132345,Cc1cc(nc(n1)F)C,3.7981,74.56,-0.2592,-0.0423,0.2169,0.123601,30.023,-442.117229,-442.108779,-442.107835,-442.151339,9
132346,Cc1cc(cc(n1)F)N,4.4365,76.36,-0.23,-0.0047,0.2253,0.124754,31.055,-442.113707,-442.105568,-442.104624,-442.146408,9
132347,Cc1cc(nc(n1)F)N,4.7429,71.89,-0.2391,-0.0194,0.2197,0.113303,29.893,-458.17902,-458.171018,-458.170074,-458.211677,9
132348,Cc1cc(cc(c1)F)C,1.5961,83.53,-0.2347,-0.005,0.2297,0.146617,32.321,-409.999873,-409.990961,-409.990016,-410.035389,9
132349,Cc1cc(cc(n1)C)F,0.065,79.25,-0.2516,-0.0147,0.2369,0.134896,31.326,-426.054036,-426.045301,-426.044357,-426.089085,9
132350,Cc1cc(cc(c1)F)N,2.4848,80.82,-0.2036,0.0078,0.2114,0.136103,32.19,-426.051045,-426.042605,-426.041661,-426.084759,9
132351,Cc1cc(cc(n1)N)F,1.4465,76.81,-0.2158,-0.0068,0.209,0.124623,31.06,-442.112038,-442.103858,-442.102914,-442.145048,9
132352,Cc1cc(cc(c1)F)O,0.6253,75.91,-0.2224,0.0009,0.2233,0.123668,30.874,-445.928827,-445.92065,-445.919705,-445.962425,9
132353,Cc1cc(cc(c1)F)F,1.6861,71.69,-0.244,-0.0096,0.2344,0.111294,29.155,-469.952253,-469.944437,-469.943492,-469.985719,9
132354,Cc1cc(cc(n1)F)O,2.6483,71.61,-0.2503,-0.014,0.2364,0.112472,29.488,-461.989961,-461.982148,-461.981204,-462.022513,9
132355,Cc1cc(cc(n1)O)F,1.2547,71.84,-0.238,-0.0171,0.2209,0.112676,29.261,-461.993921,-461.98617,-461.985226,-462.026517,9
132356,Cc1cc(cc(n1)F)F,1.869,67.51,-0.2607,-0.0271,0.2336,0.099904,27.93,-486.011185,-486.003659,-486.002715,-486.043711,9
132357,Cc1cc(nc(c1)F)C,3.2184,79.09,-0.2464,-0.022,0.2244,0.135186,31.15,-426.059415,-426.050787,-426.049843,-426.094015,9
132358,Cc1cc(nc(n1)C)F,1.9618,74.54,-0.2582,-0.0321,0.2261,0.123422,30.189,-442.115771,-442.107308,-442.106364,-442.149766,9
132359,Cc1cc(nc(c1)F)N,3.3542,76.66,-0.2127,-0.0086,0.2041,0.124691,30.97,-442.117278,-442.109032,-442.108088,-442.151252,9
132360,Cc1cc(nc(n1)N)F,1.8256,72.02,-0.2298,-0.021,0.2088,0.113177,29.991,-458.179726,-458.171651,-458.170707,-458.212704,9
132361,Cc1cc(nc(c1)F)O,2.0178,71.62,-0.2337,-0.0188,0.215,0.112805,29.145,-461.998485,-461.990682,-461.989738,-462.031668,9
132362,Cc1cc(nc(c1)F)F,3.9277,67.14,-0.2556,-0.0302,0.2254,0.100006,27.795,-486.015924,-486.008332,-486.007388,-486.049197,9
132363,Cc1cc(nc(n1)F)O,2.519,67.08,-0.2636,-0.0325,0.2311,0.101391,27.863,-478.058412,-478.050869,-478.049925,-478.090955,9
132364,Cc1cc(nc(n1)O)F,1.4994,67.04,-0.2587,-0.0347,0.2241,0.101345,27.922,-478.055827,-478.04827,-478.047325,-478.088405,9
132365,Cc1cc(nc(n1)F)F,3.5068,62.74,-0.2817,-0.0464,0.2353,0.088562,26.588,-502.073373,-502.066044,-502.0651,-502.105843,9
132366,Cc1nc(cc(n1)F)N,3.5168,71.93,-0.239,-0.0131,0.2259,0.113053,30.041,-458.176959,-458.168862,-458.167918,-458.21011,9
132367,Cc1nc(cc(n1)F)O,1.944,67.11,-0.265,-0.0262,0.2388,0.101099,28.031,-478.056667,-478.048991,-478.048047,-478.090247,9
132368,Cc1nc(cc(n1)F)F,0.1806,62.98,-0.282,-0.0387,0.2433,0.088227,26.773,-502.0719,-502.064426,-502.063482,-502.10547,9
132369,Cc1nc(nc(n1)F)C,2.0637,69.57,-0.2772,-0.0497,0.2274,0.111667,29.072,-458.175572,-458.167107,-458.166163,-458.210971,9
132370,Cc1nc(nc(n1)F)N,3.3474,66.92,-0.2593,-0.0286,0.2306,0.101428,28.96,-474.243806,-474.235596,-474.234652,-474.277469,9
132371,Cc1nc(nc(n1)F)O,0.6775,62.21,-0.2857,-0.046,0.2398,0.089807,26.661,-494.117388,-494.10993,-494.108986,-494.150589,9
132372,Cc1nc(nc(n1)F)F,2.1293,58.02,-0.3014,-0.0602,0.2412,0.076872,25.43,-518.132404,-518.125103,-518.124159,-518.166321,9
132373,c1c(nc(nc1N)F)N,4.9141,68.98,-0.2265,0.005,0.2315,0.103022,29.604,-474.239378,-474.231804,-474.23086,-474.271125,9
132374,c1c(cc(cc1N)F)N,2.5766,77.86,-0.1949,0.0239,0.2189,0.125527,32.09,-442.102292,-442.09429,-442.093346,-442.134294,9
132375,c1c(cc(cc1O)F)N,1.4409,73.09,-0.2054,0.0178,0.2232,0.113143,30.793,-461.980425,-461.972702,-461.971758,-462.012257,9
132376,c1c(cc(cc1F)F)N,2.9227,69.03,-0.2147,0.0071,0.2218,0.10072,29.106,-486.003869,-485.996507,-485.995563,-486.035541,9
132377,c1c(cc(nc1N)F)O,2.3683,68.93,-0.2161,0.0046,0.2207,0.10198,29.366,-478.048028,-478.040591,-478.039647,-478.079682,9
132378,c1c(cc(nc1N)O)F,2.6688,69.18,-0.2124,0.0013,0.2137,0.102216,29.114,-478.051539,-478.044193,-478.043249,-478.083129,9
132379,c1c(cc(nc1N)F)F,2.7695,65.01,-0.225,-0.0089,0.2161,0.089417,27.815,-502.069632,-502.062497,-502.061553,-502.101175,9
132380,c1c(cc(nc1N)F)N,4.0705,73.56,-0.2091,0.012,0.2212,0.114346,30.788,-458.171169,-458.16344,-458.162496,-458.202978,9
132381,c1c(nc(nc1F)N)N,3.2176,69.14,-0.2181,0.0041,0.2222,0.102915,29.764,-474.240489,-474.232863,-474.231919,-474.27227800000003,9
132382,c1c(cc(nc1O)F)N,3.3849,68.68,-0.229,0.0034,0.2324,0.102299,29.105,-478.053159,-478.0458,-478.044855,-478.084757,9
132383,c1c(cc(nc1F)F)N,5.3169,64.34,-0.242,-0.0065,0.2356,0.089538,27.772,-502.070813,-502.063674,-502.06273,-502.102357,9
132384,c1c(nc(nc1O)F)N,3.3873,64.26,-0.2394,-0.0047,0.2347,0.091,27.796,-494.119873,-494.112678,-494.111734,-494.15143,9
132385,c1c(nc(nc1F)O)N,2.8715,64.25,-0.2373,-0.0077,0.2296,0.090975,27.832,-494.117863,-494.110658,-494.109714,-494.149435,9
132386,c1c(nc(nc1F)F)N,4.9897,60.04,-0.2512,-0.019,0.2323,0.0781,26.577,-518.135614,-518.128579,-518.127635,-518.167185,9
132387,c1c(nc(nc1F)N)O,2.7671,64.4,-0.2313,-0.0075,0.2239,0.090915,27.89,-494.12059,-494.113371,-494.112426,-494.15217,9
132388,c1c(nc(nc1F)N)F,1.6373,60.39,-0.2417,-0.0205,0.2211,0.07795,26.722,-518.137029,-518.129921,-518.128977,-518.168697,9
132389,c1(nc(nc(n1)F)N)N,3.691,63.96,-0.2474,0.0003,0.2477,0.091273,28.782,-490.31061,-490.302794,-490.301849,-490.342883,9
132390,c1(nc(nc(n1)F)O)N,2.0604,59.34,-0.2635,-0.0147,0.2488,0.079613,26.527,-510.185998,-510.178817,-510.177873,-510.217825,9
132391,c1(nc(nc(n1)F)F)N,4.0142,55.26,-0.2753,-0.0305,0.2449,0.066804,25.231,-534.201548,-534.194634,-534.19369,-534.233185,9
132392,c1c(cc(cc1O)F)O,3.6072,68.19,-0.2207,0.0101,0.2307,0.100716,29.434,-481.85727,-481.849829,-481.848884,-481.888942,9
132393,c1c(cc(cc1F)F)O,1.9423,64.19,-0.2356,-0.0011,0.2344,0.088364,27.682,-505.880803,-505.873737,-505.872792,-505.912313,9
132394,c1c(cc(cc1F)F)F,0.0004,60.13,-0.2584,-0.0112,0.2472,0.075931,25.99,-529.903101,-529.896388,-529.895444,-529.934465,9
132395,c1c(cc(nc1O)F)O,2.4859,63.97,-0.2382,-0.0061,0.2321,0.090037,27.5,-497.929148,-497.922132,-497.921188,-497.960567,9
132396,c1c(cc(nc1F)F)O,3.9218,59.71,-0.2602,-0.017,0.2432,0.077288,26.131,-521.945952,-521.939166,-521.938221,-521.977313,9
132397,c1c(cc(nc1O)O)F,1.6741,64.3,-0.2303,-0.009,0.2213,0.090152,27.371,-497.93221,-497.925245,-497.924301,-497.963592,9
132398,c1c(cc(nc1O)F)F,0.5671,60.1,-0.248,-0.0204,0.2276,0.077473,25.929,-521.9499,-521.943189,-521.942245,-521.98121,9
132399,c1c(cc(nc1F)F)F,2.1609,55.84,-0.2708,-0.0322,0.2386,0.064709,24.568,-545.966118,-545.959634,-545.95869,-545.997373,9
132400,c1c(nc(nc1O)F)O,1.1239,59.56,-0.2609,-0.0179,0.243,0.079159,25.726,-513.9987,-513.992014,-513.991069,-514.029951,9
132401,c1c(nc(nc1F)O)O,3.3397,59.5,-0.2571,-0.0218,0.2354,0.07906,25.809,-513.995877,-513.989175,-513.98823,-514.027141,9
132402,c1c(nc(nc1F)F)O,2.6465,55.41,-0.2774,-0.0337,0.2437,0.066329,24.422,-538.013552,-538.007082,-538.006138,-538.044751,9
132403,c1c(nc(nc1F)O)F,1.506,55.5,-0.2725,-0.0361,0.2364,0.066279,24.477,-538.011467,-538.004987,-538.004043,-538.042677,9
132404,c1c(nc(nc1F)F)F,2.2286,51.35,-0.2973,-0.0489,0.2484,0.05349,23.143,-562.027366,-562.021105,-562.020161,-562.058518,9
132405,c1(nc(nc(n1)F)O)O,4.0264,54.61,-0.2955,-0.0333,0.2622,0.067923,24.286,-530.057972,-530.05151,-530.050566,-530.089133,9
132406,c1(nc(nc(n1)F)F)O,2.197,50.68,-0.3106,-0.0483,0.2624,0.055081,22.996,-554.073411,-554.067156,-554.066212,-554.104523,9
132407,c1(nc(nc(n1)F)F)F,0.0003,46.72,-0.3272,-0.0625,0.2647,0.042187,21.768,-578.086781,-578.08072,-578.079775,-578.11785,9
132408,c1cc(cc(c1)F)C=O,2.0926,74.6,-0.2597,-0.0697,0.19,0.101457,26.816,-444.733109,-444.726015,-444.725071,-444.764935,9
132409,c1cnc(cc1C=O)F,0.7098,69.23,-0.2751,-0.0899,0.1851,0.089835,25.695,-460.784699,-460.777737,-460.776793,-460.816532,9
132410,c1c(cncc1F)C=O,2.5274,70.08,-0.2626,-0.0824,0.1802,0.089695,25.836,-460.775537,-460.768526,-460.767582,-460.807385,9
132411,c1cnc(cc1F)C=O,3.6415,70.06,-0.2604,-0.0789,0.1815,0.089534,25.848,-460.774434,-460.767413,-460.766468,-460.806377,9
132412,c1c(ncnc1F)C=O,2.4144,64.55,-0.2748,-0.099,0.1757,0.077923,24.766,-476.829696,-476.822793,-476.821849,-476.861665,9
132413,c1cc(nc(c1)F)C=O,5.3096,70.32,-0.2605,-0.0823,0.1782,0.089637,25.778,-460.781784,-460.774798,-460.773854,-460.813694,9
132414,c1cnc(nc1C=O)F,4.5561,64.75,-0.2736,-0.1034,0.1702,0.077939,24.681,-476.83138,-476.824499,-476.823555,-476.863367,9
132415,c1c(nc(cn1)F)C=O,3.0362,66.31,-0.2657,-0.0999,0.1658,0.077719,24.868,-476.821917,-476.815021,-476.814077,-476.853827,9
132416,c1cnc(nc1F)C=O,3.6926,64.89,-0.2676,-0.0915,0.1762,0.077904,24.801,-476.831549,-476.824655,-476.823711,-476.863472,9
132417,c1nc(nc(n1)F)C=O,1.1957,59.21,-0.2829,-0.1129,0.17,0.06631,23.699,-492.884675,-492.877889,-492.876945,-492.916651,9
132418,CC1=CC=C(F)C(=N)N1,3.7177,79.26,-0.191,-0.0278,0.1632,0.125278,30.319,-442.085971,-442.078056,-442.077112,-442.118371,9
132419,CC1=CC=C(F)C(=N)O1,4.3153,75.63,-0.2109,-0.0434,0.1675,0.111906,29.467,-461.948447,-461.940623,-461.939679,-461.980867,9
132420,Cc1ccc(c(=O)[nH]1)F,5.3029,73.64,-0.2131,-0.0357,0.1774,0.113023,29.21,-461.98749,-461.979737,-461.978793,-462.019824,9
132421,Cc1ccc(c(=O)o1)F,5.0603,70.12,-0.2312,-0.0565,0.1747,0.099757,28.447,-481.852083,-481.844413,-481.843469,-481.884415,9
132422,Cc1ccc([nH]c1=O)F,2.7734,72.71,-0.2153,-0.0323,0.183,0.112929,29.217,-461.992097,-461.984364,-461.98342,-462.024399,9
132423,CC1=CC=C(F)OC1=N,2.2028,74.46,-0.2125,-0.041,0.1715,0.112173,29.254,-461.954502,-461.946775,-461.945831,-461.986797,9
132424,Cc1ccc(oc1=O)F,3.9073,69.21,-0.2321,-0.0543,0.1778,0.099881,28.332,-481.859137,-481.8515,-481.850556,-481.891455,9
132425,CC1=CN=C(F)C(=N)N1,3.8033,75.02,-0.2077,-0.0458,0.1619,0.113608,29.288,-458.139638,-458.131894,-458.13095,-458.171937,9
132426,CC1=CN=C(F)C(=N)O1,2.6385,70.81,-0.2317,-0.0658,0.1659,0.100461,28.325,-478.001618,-477.993992,-477.993048,-478.033947,9
132427,Cc1cnc(c(=O)[nH]1)F,5.5172,69.57,-0.2297,-0.0547,0.175,0.10135,28.178,-478.039325,-478.031749,-478.030804,-478.071544,9
132428,Cc1cnc(c(=O)o1)F,4.3732,65.93,-0.2503,-0.0777,0.1725,0.088061,27.425,-497.902522,-497.895017,-497.894073,-497.934786,9
132429,CC1=CN=C(F)NC1=N,1.457,72.72,-0.2215,-0.0319,0.1896,0.113788,29.022,-458.147347,-458.139683,-458.138739,-458.179523,9
132430,Cc1cnc([nH]c1=O)F,0.5535,67.28,-0.2442,-0.0431,0.2011,0.101686,27.883,-478.054472,-478.04693,-478.045986,-478.086701,9
132431,CC1=CN=C(F)OC1=N,0.7477,68.93,-0.2394,-0.0518,0.1876,0.100835,28.014,-478.016962,-478.009401,-478.008456,-478.0492,9
132432,Cc1cnc(oc1=O)F,2.5107,63.75,-0.2617,-0.0664,0.1953,0.088537,27.108,-497.920106,-497.912627,-497.911683,-497.95238,9
132433,CC1=NC=C(F)C(=N)N1,2.2725,73.88,-0.216,-0.0369,0.1791,0.113714,29.13,-458.143022,-458.135224,-458.13428,-458.175541,9
132434,CC1=NC=C(F)C(=N)O1,3.0346,70.45,-0.235,-0.054,0.181,0.100221,28.461,-478.006563,-477.998828,-477.997884,-478.039059,9
132435,Cc1[nH]c(=O)c(cn1)F,3.9547,68.58,-0.2391,-0.046,0.1931,0.101376,28.102,-478.043076,-478.035428,-478.034484,-478.075528,9
132436,Cc1ncc(c(=O)o1)F,3.2317,65.02,-0.2577,-0.0679,0.1898,0.08803,27.467,-497.909065,-497.901471,-497.900527,-497.941502,9
132437,CC1=NC=C(F)NC1=N,2.7515,74.91,-0.2099,-0.043,0.1669,0.11279,29.659,-458.127722,-458.11992,-458.118976,-458.160031,9
132438,Cc1c(=O)[nH]c(cn1)F,2.0525,69.52,-0.2298,-0.0547,0.1752,0.10078,28.422,-478.0347,-478.027061,-478.026117,-478.067016,9
132439,CC1=NC=C(F)OC1=N,0.8031,70.82,-0.2301,-0.0634,0.1667,0.100052,28.434,-477.998247,-477.990606,-477.989662,-478.030603,9
132440,Cc1c(=O)oc(cn1)F,1.9312,65.98,-0.2485,-0.0786,0.1699,0.087732,27.519,-497.90036,-497.892829,-497.891884,-497.932687,9
132441,NC1=CC=C(F)C(=N)O1,5.489,73.44,-0.1916,-0.03,0.1616,0.100958,29.501,-478.000542,-477.992894,-477.99195,-478.032588,9
132442,c1cc([nH]c(=O)c1F)N,6.2995,70.84,-0.1984,-0.0251,0.1733,0.102077,29.174,-478.036802,-478.029242,-478.028298,-478.068694,9
132443,c1cc(oc(=O)c1F)N,6.0158,68.15,-0.2065,-0.0424,0.1641,0.088773,28.569,-497.90625,-497.898764,-497.897819,-497.938145,9
132444,c1cc([nH]c(=O)c1N)F,2.3725,70.6,-0.1899,-0.0218,0.1681,0.102368,28.983,-478.043099,-478.035709,-478.034765,-478.074755,9
132445,NC1=CC=C(F)OC1=N,2.1776,72.32,-0.189,-0.0302,0.1588,0.101506,29.095,-478.005386,-477.997939,-477.996994,-478.037171,9
132446,c1cc(oc(=O)c1N)F,4.0039,67.1,-0.2041,-0.0447,0.1593,0.0893,28.075,-497.908508,-497.901198,-497.900254,-497.94022,9
132447,NC1=CN=C(F)C(=N)N1,4.7742,72.42,-0.1969,-0.0372,0.1597,0.102674,29.17,-474.188188,-474.180646,-474.179702,-474.220081,9
132448,NC1=CN=C(F)C(=N)O1,5.7046,69.41,-0.2085,-0.0515,0.1569,0.089238,28.411,-494.052669,-494.045182,-494.044238,-494.084691,9
132449,c1c([nH]c(=O)c(n1)F)N,6.509,67.06,-0.214,-0.0464,0.1675,0.090357,28.096,-494.087829,-494.080445,-494.079501,-494.119649,9
132450,c1c(oc(=O)c(n1)F)N,5.754,64.57,-0.2217,-0.0658,0.1558,0.076963,27.558,-513.955353,-513.94802,-513.947076,-513.98721,9
132451,NC1=CN=C(F)NC1=N,1.6629,70.75,-0.1951,-0.0207,0.1744,0.103064,28.913,-474.198127,-474.19075,-474.189806,-474.229786,9
132452,c1c(c(=O)[nH]c(n1)F)N,1.1549,65.38,-0.2099,-0.0333,0.1767,0.091033,27.711,-494.10429,-494.097086,-494.096141,-494.135873,9
132453,NC1=CN=C(F)OC1=N,1.909,67.01,-0.2091,-0.0411,0.168,0.090115,27.887,-494.066705,-494.05943,-494.058486,-494.098418,9
132454,c1c(c(=O)oc(n1)F)N,3.1369,61.87,-0.2244,-0.057,0.1674,0.077858,26.914,-513.968455,-513.961297,-513.960353,-514.000125,9
132455,NC1=NC=C(F)C(=N)O1,4.5884,67.77,-0.2149,-0.037,0.1779,0.089679,28.329,-494.06598,-494.058514,-494.05757,-494.097912,9
132456,c1c(c(=O)[nH]c(n1)N)F,5.1488,65.63,-0.2222,-0.0329,0.1893,0.090827,27.892,-494.099582,-494.092267,-494.091323,-494.13131,9
132457,c1c(c(=O)oc(n1)N)F,4.6116,62.47,-0.2308,-0.0507,0.1802,0.077367,27.488,-513.970506,-513.963098,-513.962154,-514.002438,9
132458,c1c([nH]c(=O)c(n1)N)F,0.7089,66.61,-0.203,-0.0367,0.1663,0.090443,28.311,-494.095393,-494.088043,-494.087099,-494.127068,9
132459,NC1=NC=C(F)OC1=N,0.9539,67.77,-0.2049,-0.0452,0.1598,0.089657,28.337,-494.059587,-494.052165,-494.051221,-494.09145,9
132460,c1c(oc(=O)c(n1)N)F,2.2489,62.96,-0.2188,-0.0612,0.1576,0.077406,27.372,-513.960117,-513.952852,-513.951908,-513.991857,9
132461,OC1=CC=C(F)C(=N)N1,4.4715,71.16,-0.189,-0.0206,0.1684,0.101979,28.991,-478.014374,-478.006952,-478.006008,-478.046125,9
132462,OC1=CC=C(F)NC1=N,2.7302,71.36,-0.187,-0.0174,0.1696,0.101534,29.194,-478.002742,-477.995282,-477.994338,-478.034548,9
132463,FC1=CC=C(F)C(=N)N1,3.5108,67.25,-0.2024,-0.0304,0.1719,0.089178,27.502,-502.027137,-502.020018,-502.019074,-502.058792,9
132464,OC1=CC=C(F)C(=N)O1,3.4199,68.13,-0.2047,-0.0392,0.1656,0.088586,28.114,-497.878489,-497.871128,-497.870184,-497.910355,9
132465,OC1=CC=C(F)OC1=N,1.2467,67.32,-0.2061,-0.0404,0.1657,0.089436,27.313,-497.885956,-497.878919,-497.877975,-497.917455,9
132466,FC1=CC=C(F)C(=N)O1,2.8913,63.5,-0.2208,-0.0505,0.1703,0.076397,26.274,-521.896842,-521.889891,-521.888947,-521.928513,9
132467,c1cc(oc(=O)c1F)O,3.7809,62.87,-0.2225,-0.0536,0.1689,0.076576,26.956,-517.783946,-517.776812,-517.775868,-517.815634,9
132468,c1cc(oc(=O)c1O)F,2.7163,62.07,-0.2235,-0.0559,0.1675,0.077239,26.325,-517.787527,-517.780625,-517.779681,-517.818962,9
132469,c1cc(oc(=O)c1F)F,4.2117,58.22,-0.2411,-0.0659,0.1753,0.064239,25.26,-541.800454,-541.793667,-541.792723,-541.832002,9
132470,OC1=CN=C(F)C(=N)N1,3.939,67.18,-0.2056,-0.0413,0.1643,0.090267,27.929,-494.06666,-494.059412,-494.058468,-494.098341,9
132471,FC1=CN=C(F)C(=N)N1,2.0209,62.93,-0.2198,-0.0538,0.166,0.077839,26.253,-518.085222,-518.078325,-518.077381,-518.116762,9
132472,OC1=CN=C(F)C(=N)O1,4.2596,64.06,-0.2229,-0.061,0.1619,0.07676,27.131,-513.929353,-513.922102,-513.921157,-513.961243,9
132473,OC1=NC=C(F)OC1=N,1.5229,63.27,-0.2236,-0.0573,0.1664,0.077486,26.485,-513.930905,-513.923903,-513.922959,-513.962623,9
132474,FC1=CN=C(F)C(=N)O1,2.4848,59.22,-0.2416,-0.0723,0.1693,0.064726,25.188,-537.947339,-537.940554,-537.93961,-537.978976,9
132475,c1c(oc(=O)c(n1)F)O,3.6409,59.2,-0.2394,-0.0774,0.162,0.064678,26.023,-533.831682,-533.824672,-533.823728,-533.86335,9
132476,c1c(oc(=O)c(n1)O)F,3.1409,58.36,-0.2402,-0.0738,0.1664,0.065253,25.547,-533.832116,-533.825275,-533.824331,-533.863677,9
132477,c1c(oc(=O)c(n1)F)F,2.7359,54.3,-0.2607,-0.0896,0.1711,0.052502,24.221,-557.847803,-557.841183,-557.840238,-557.879298,9
132478,OC1=NC=C(F)C(=N)N1,2.3615,65.82,-0.2162,-0.0303,0.1859,0.091205,27.142,-494.08169,-494.074643,-494.073699,-494.113224,9
132479,FC1=NC=C(F)C(=N)N1,2.7071,61.97,-0.2297,-0.0414,0.1883,0.078051,26.023,-518.088642,-518.08177,-518.080825,-518.120169,9
132480,OC1=NC=C(F)C(=N)O1,3.1254,62.67,-0.2316,-0.0482,0.1834,0.077847,26.313,-513.9424,-513.935416,-513.934472,-513.974042,9
132481,OC1=CN=C(F)OC1=N,1.5403,62.29,-0.2283,-0.0484,0.1799,0.077436,26.664,-513.934842,-513.927749,-513.926805,-513.966565,9
132482,FC1=NC=C(F)C(=N)O1,0.9034,58.31,-0.2483,-0.0624,0.1859,0.065076,25.002,-537.956482,-537.949719,-537.948775,-537.988065,9
132483,c1c(c(=O)oc(n1)O)F,3.9918,57.39,-0.252,-0.0644,0.1877,0.065655,25.317,-533.845049,-533.838217,-533.837273,-533.87659,9
132484,c1c(c(=O)oc(n1)F)F,2.0509,53.11,-0.271,-0.0794,0.1916,0.052885,24.02,-557.858481,-557.851865,-557.850921,-557.889967,9
132485,Cc1cc(ccc1F)N,2.4482,80.65,-0.1957,0.0016,0.1974,0.136218,32.124,-426.049219,-426.040821,-426.039876,-426.082116,9
132486,Cc1cc(cnc1F)N,4.0149,76.51,-0.209,-0.0194,0.1896,0.124793,30.903,-442.104572,-442.096379,-442.095435,-442.137311,9
132487,Cc1cc(ncc1F)N,2.6254,76.61,-0.2079,-0.0164,0.1915,0.124865,30.894,-442.105137,-442.096991,-442.096047,-442.13785,9
132488,Cc1cc(ccc1N)F,2.7957,80.15,-0.1969,0.001,0.1978,0.136464,31.894,-426.04792,-426.039776,-426.038832,-426.080217,9
132489,Cc1cc(ccc1F)O,1.8919,75.76,-0.2127,-0.005,0.2076,0.123818,30.842,-445.92758,-445.919468,-445.918523,-445.960313,9
132490,Cc1cc(ccc1O)F,2.2309,75.44,-0.2126,-0.0058,0.2069,0.123845,30.845,-445.926285,-445.918283,-445.917338,-445.958577,9
132491,Cc1cc(ccc1F)F,0.4813,71.58,-0.2338,-0.0139,0.2199,0.11152,29.069,-469.95192,-469.944212,-469.943268,-469.984425,9
132492,Cc1cc(cnc1C)F,2.2998,78.86,-0.2408,-0.0221,0.2186,0.135535,31.017,-426.046574,-426.038335,-426.037391,-426.0793,9
132493,Cc1cc(cnc1N)F,2.8111,76.41,-0.2085,-0.0179,0.1906,0.125116,30.658,-442.103366,-442.095457,-442.094513,-442.135521,9
132494,Cc1cc(cnc1F)O,4.0962,71.72,-0.2267,-0.0267,0.1999,0.112326,29.664,-461.981483,-461.973551,-461.972607,-462.014073,9
132495,Cc1cc(cnc1O)F,1.0782,71.8,-0.2263,-0.0261,0.2003,0.11288,29.184,-461.986512,-461.978832,-461.977887,-462.018726,9
132496,Cc1cc(cnc1F)F,2.4198,67.48,-0.2487,-0.0362,0.2125,0.100119,27.832,-486.005005,-485.997505,-485.996561,-486.037341,9
132497,Cc1cc(ncc1N)F,4.4139,75.65,-0.2114,-0.0199,0.1915,0.125037,30.659,-442.104207,-442.096235,-442.095291,-442.136461,9
132498,Cc1cc(ncc1F)O,0.9694,71.68,-0.2283,-0.0255,0.2028,0.112803,29.235,-461.987614,-461.979847,-461.978903,-462.0201,9
132499,Cc1cc(ncc1O)F,4.5433,71.04,-0.228,-0.0273,0.2007,0.112355,29.669,-461.980961,-461.973104,-461.972159,-462.013237,9
132500,Cc1cc(ncc1F)F,2.8268,67.17,-0.2516,-0.0357,0.2159,0.100082,27.839,-486.005837,-485.998306,-485.997362,-486.038293,9
132501,Cc1ccc(c(c1)F)C,1.1463,83.81,-0.2299,-0.0018,0.2281,0.146805,32.24,-410.00054,-409.991712,-409.990768,-410.035613,9
132502,Cc1ccc(nc1F)C,2.6595,79.67,-0.2405,-0.0218,0.2187,0.135479,31.042,-426.059159,-426.050679,-426.049735,-426.092627,9
132503,Cc1ccc(c(c1)F)N,1.4218,81.4,-0.1981,0.0047,0.2028,0.136241,32.064,-426.048993,-426.040571,-426.039627,-426.082305,9
132504,Cc1ccc(c(n1)F)N,3.0707,77.6,-0.2084,-0.0152,0.1932,0.124775,30.918,-442.107843,-442.09969,-442.098745,-442.140574,9
132505,Cc1ccc(cc1F)N,2.1859,81.3,-0.1995,0.0078,0.2074,0.136276,32.108,-426.050942,-426.042573,-426.041629,-426.083771,9
132506,Cc1ccc(nc1F)N,2.86,77.34,-0.2083,-0.0095,0.1988,0.125022,30.815,-442.116052,-442.107942,-442.106997,-442.148719,9
132507,Cc1ccc(c(c1)C)F,1.3476,83.39,-0.2274,-0.0014,0.226,0.146869,32.223,-409.999971,-409.991173,-409.990229,-410.034515,9
132508,Cc1ccc(c(n1)C)F,1.2838,79.63,-0.2387,-0.0228,0.2158,0.135044,31.292,-426.051132,-426.042536,-426.041592,-426.085003,9
132509,Cc1ccc(c(c1)N)F,1.6615,80.77,-0.2011,0.0051,0.2062,0.13624,32.083,-426.049194,-426.04077,-426.039826,-426.082652,9
132510,Cc1ccc(c(n1)N)F,0.8533,77.19,-0.2092,-0.0126,0.1966,0.124737,31.03,-442.107682,-442.099537,-442.098593,-442.140416,9
132511,Cc1ccc(c(c1)F)O,0.9863,76.08,-0.2164,-0.0024,0.214,0.123897,30.679,-445.927061,-445.918897,-445.917953,-445.960969,9
132512,Cc1ccc(c(c1)O)F,0.773,75.8,-0.2199,-0.0022,0.2177,0.123976,30.649,-445.927221,-445.919113,-445.918168,-445.960524,9
132513,Cc1ccc(c(c1)F)F,2.4546,71.89,-0.237,-0.0114,0.2256,0.111334,29.138,-469.945823,-469.937949,-469.937005,-469.979378,9
132514,Cc1ccc(c(n1)F)O,1.4641,72.19,-0.2281,-0.0234,0.2047,0.112518,29.478,-461.985396,-461.977562,-461.976618,-462.017943,9
132515,Cc1ccc(c(n1)O)F,1.97,72.42,-0.2283,-0.0223,0.206,0.112639,29.312,-461.985775,-461.977988,-461.977044,-462.018303,9
132516,Cc1ccc(c(n1)F)F,3.0574,68.01,-0.2484,-0.0331,0.2153,0.099937,27.94,-486.002994,-485.99543,-485.994485,-486.035485,9
132517,Cc1ccc(cc1C)F,1.8218,82.77,-0.2282,-0.0015,0.2267,0.147286,32.016,-409.998045,-409.989693,-409.988749,-410.030763,9
132518,Cc1ccc(cc1N)F,2.6344,80.21,-0.2031,0.0084,0.2115,0.136553,31.9,-426.049942,-426.041841,-426.040896,-426.082163,9
132519,Cc1ccc(cc1F)O,0.4951,76.07,-0.2169,0.0007,0.2176,0.12389,30.794,-445.928736,-445.92064,-445.919696,-445.961426,9
132520,Cc1ccc(cc1O)F,2.8411,75.46,-0.2206,0.0012,0.2218,0.123929,30.76,-445.927967,-445.92001,-445.919066,-445.960208,9
132521,Cc1ccc(cc1F)F,1.4477,71.62,-0.2374,-0.009,0.2284,0.111526,29.066,-469.952408,-469.944706,-469.943762,-469.984859,9
132522,Cc1ccc(nc1C)F,3.1417,78.61,-0.2401,-0.0217,0.2184,0.135559,30.964,-426.056546,-426.048282,-426.047338,-426.089391,9
132523,Cc1ccc(nc1N)F,3.3586,76.29,-0.2114,-0.0092,0.2022,0.125233,30.629,-442.115514,-442.107632,-442.106688,-442.147632,9
132524,Cc1ccc(nc1F)O,1.5673,71.98,-0.228,-0.0196,0.2084,0.112995,29.09,-461.997392,-461.989659,-461.988715,-462.029873,9
132525,Cc1ccc(nc1O)F,1.8079,71.6,-0.2292,-0.0187,0.2105,0.113031,29.035,-461.997473,-461.989815,-461.988871,-462.02973,9
132526,Cc1ccc(nc1F)F,3.5343,67.32,-0.2493,-0.0303,0.219,0.100281,27.689,-486.015167,-486.007694,-486.006749,-486.047517,9
132527,Cc1cc(c(nc1)C)F,1.7595,80.0,-0.241,-0.0235,0.2175,0.135226,31.198,-426.04926,-426.040676,-426.039732,-426.083023,9
132528,Cc1cnc(c(n1)F)C,1.0946,76.28,-0.2526,-0.0468,0.2058,0.123467,30.179,-442.104962,-442.096603,-442.095659,-442.138364,9
132529,Cc1cc(c(cn1)C)F,0.7524,79.5,-0.2487,-0.0147,0.234,0.135355,31.116,-426.052023,-426.04343,-426.042486,-426.086013,9
132530,Cc1cnc(nc1F)C,1.6864,74.93,-0.2575,-0.0333,0.2243,0.123701,30.054,-442.112859,-442.104421,-442.103477,-442.146779,9
132531,Cc1cc(c(nc1)N)F,1.1211,77.72,-0.208,-0.0141,0.1939,0.124911,30.911,-442.104922,-442.096788,-442.095843,-442.13758,9
132532,Cc1cnc(c(n1)F)N,1.4618,74.24,-0.2188,-0.036,0.1828,0.113012,30.013,-458.16108,-458.153108,-458.152164,-458.193586,9
132533,Cc1cnc(cc1F)N,1.3382,77.18,-0.2127,-0.0077,0.2049,0.125023,30.841,-442.109228,-442.101125,-442.100181,-442.141761,9
132534,Cc1cnc(nc1F)N,1.1716,72.58,-0.225,-0.0229,0.2021,0.113582,29.77,-458.175693,-458.167717,-458.166773,-458.208208,9
132535,Cc1cc(c(nc1)F)C,3.2297,79.04,-0.2413,-0.0232,0.2181,0.135548,30.996,-426.056166,-426.047628,-426.046684,-426.089926,9
132536,Cc1cnc(c(n1)C)F,1.6048,75.71,-0.2523,-0.0476,0.2048,0.123451,30.195,-442.104238,-442.095872,-442.094928,-442.137682,9
132537,Cc1cc(c(nc1)F)N,3.6048,76.79,-0.212,-0.0157,0.1963,0.124887,30.873,-442.105706,-442.097536,-442.096591,-442.138563,9
132538,Cc1cnc(c(n1)N)F,2.1199,73.52,-0.2211,-0.0352,0.186,0.11301,30.046,-458.161527,-458.153555,-458.15261,-458.194042,9
132539,Cc1cc(c(nc1)O)F,2.0014,72.56,-0.2281,-0.0234,0.2047,0.112799,29.244,-461.983114,-461.975326,-461.974382,-462.015611,9
132540,Cc1cc(c(nc1)F)O,1.9978,71.71,-0.2321,-0.0242,0.2079,0.112696,29.372,-461.983161,-461.97533,-461.974386,-462.015771,9
132541,Cc1cc(c(nc1)F)F,3.4838,67.78,-0.2503,-0.0344,0.216,0.100092,27.861,-486.000483,-485.99291,-485.991966,-486.03302,9
132542,Cc1cnc(c(n1)F)O,2.3651,69.07,-0.24,-0.0462,0.1938,0.100909,28.278,-478.037677,-478.030078,-478.029133,-478.069983,9
132543,Cc1cnc(c(n1)O)F,2.9459,68.73,-0.2417,-0.0461,0.1956,0.100926,28.255,-478.037897,-478.030304,-478.02936,-478.070212,9
132544,Cc1cnc(c(n1)F)F,2.5646,64.26,-0.2627,-0.0587,0.2041,0.088236,26.877,-502.054166,-502.046792,-502.045848,-502.08646,9
132545,Cc1cc(ncc1C)F,3.7522,78.11,-0.2452,-0.0229,0.2223,0.135945,30.778,-426.055264,-426.047099,-426.046155,-426.087889,9
132546,Cc1cnc(cc1N)F,4.8876,75.41,-0.2289,-0.0058,0.2231,0.125329,30.672,-442.110132,-442.102237,-442.101292,-442.142217,9
132547,Cc1cnc(cc1F)O,0.9615,71.87,-0.2345,-0.0178,0.2167,0.113029,29.095,-461.991248,-461.983549,-461.982605,-462.023521,9
132548,Cc1cnc(cc1O)F,4.2296,70.82,-0.2485,-0.0152,0.2332,0.112792,29.315,-461.986445,-461.978742,-461.977798,-462.018549,9
132549,Cc1cnc(cc1F)F,2.3873,67.18,-0.258,-0.0282,0.2299,0.100251,27.761,-486.008701,-486.001221,-486.000277,-486.040948,9
132550,Cc1cnc(nc1C)F,4.2032,73.67,-0.2591,-0.0419,0.2172,0.124136,29.761,-442.111836,-442.103746,-442.102802,-442.144601,9
132551,Cc1cnc(nc1N)F,5.1491,71.1,-0.2368,-0.0215,0.2153,0.113796,29.569,-458.174521,-458.166728,-458.165783,-458.206638,9
132552,Cc1cnc(nc1F)O,1.8424,67.15,-0.2519,-0.0366,0.2153,0.101635,27.805,-478.051809,-478.044284,-478.04334,-478.084107,9
132553,Cc1cnc(nc1O)F,3.0389,66.68,-0.257,-0.0341,0.2228,0.101732,27.701,-478.054481,-478.047025,-478.046081,-478.086622,9
132554,Cc1cnc(nc1F)F,3.5414,62.62,-0.2755,-0.0483,0.2272,0.088866,26.462,-502.069663,-502.062371,-502.061427,-502.101878,9
132555,Cc1c(ccc(n1)N)F,2.1144,77.12,-0.2057,-0.0164,0.1893,0.124577,31.04,-442.106923,-442.09871,-442.097765,-442.139969,9
132556,Cc1c(ncc(n1)N)F,2.8626,73.48,-0.2176,-0.0405,0.1772,0.112818,30.027,-458.159197,-458.151154,-458.15021,-458.192033,9
132557,Cc1c(cnc(n1)N)F,1.22,72.44,-0.2201,-0.0326,0.1875,0.113057,30.036,-458.163763,-458.1557,-458.154756,-458.196631,9
132558,Cc1c(ccc(n1)F)N,4.0774,76.33,-0.2085,-0.0194,0.1891,0.124813,30.813,-442.105813,-442.097826,-442.096881,-442.13807,9
132559,Cc1c(ccc(n1)O)F,0.0031,72.15,-0.2249,-0.0256,0.1993,0.112502,29.367,-461.989316,-461.981452,-461.980508,-462.022391,9
132560,Cc1c(ccc(n1)F)O,2.5412,71.59,-0.2262,-0.0266,0.1996,0.112188,29.716,-461.983773,-461.975922,-461.974978,-462.016084,9
132561,Cc1c(ccc(n1)F)F,1.8977,67.79,-0.2469,-0.0355,0.2114,0.099772,27.975,-486.007679,-486.000069,-485.999124,-486.040596,9
132562,Cc1c(ncc(n1)F)N,3.187,73.06,-0.2192,-0.0414,0.1779,0.11309,29.783,-458.158195,-458.150399,-458.149455,-458.190354,9
132563,Cc1c(ncc(n1)O)F,2.231,68.57,-0.2382,-0.0507,0.1875,0.100736,28.334,-478.039875,-478.032207,-478.031263,-478.072546,9
132564,Cc1c(ncc(n1)F)O,1.9467,68.53,-0.2381,-0.0502,0.1879,0.100824,28.275,-478.039697,-478.032132,-478.031187,-478.071956,9
132565,Cc1c(ncc(n1)F)F,0.7545,64.14,-0.2611,-0.0612,0.1998,0.088095,26.882,-502.057447,-502.050039,-502.049095,-502.090026,9
132566,Cc1c(cnc(n1)F)N,5.0728,71.56,-0.2249,-0.0394,0.1855,0.113244,29.656,-458.160173,-458.152324,-458.15138,-458.192435,9
132567,Cc1c(cnc(n1)O)F,1.2577,67.44,-0.2463,-0.045,0.2013,0.101008,28.16,-478.041197,-478.033504,-478.03256,-478.074207,9
132568,Cc1c(cnc(n1)F)O,4.3083,66.9,-0.2448,-0.0473,0.1975,0.10057,28.605,-478.036417,-478.028674,-478.02773,-478.068785,9
132569,Cc1c(cnc(n1)F)F,2.702,63.08,-0.27,-0.0563,0.2137,0.088233,26.796,-502.059487,-502.052017,-502.051073,-502.09252,9
132570,Cc1cc(c(cn1)N)F,1.7754,77.25,-0.2113,-0.0107,0.2005,0.124544,31.02,-442.099524,-442.091206,-442.090262,-442.133083,9
132571,Cc1ncc(c(n1)F)N,2.7355,73.07,-0.2239,-0.0286,0.1953,0.112927,29.971,-458.160496,-458.152389,-458.151445,-458.193541,9
132572,Cc1c(cc(cn1)N)F,2.9195,77.72,-0.2108,-0.015,0.1958,0.124496,31.104,-442.099103,-442.09087,-442.089926,-442.131908,9
132573,Cc1c(nc(cn1)N)F,2.3824,74.24,-0.2192,-0.0348,0.1844,0.112875,30.036,-458.161477,-458.153445,-458.152501,-458.194204,9
132574,Cc1cc(ncc1F)C,2.1534,79.19,-0.2428,-0.0232,0.2196,0.135243,31.166,-426.049213,-426.040586,-426.039642,-426.083369,9
132575,Cc1c(cnc(n1)C)F,0.9311,74.93,-0.2468,-0.0396,0.2072,0.123193,30.339,-442.102486,-442.093913,-442.092969,-442.136978,9
132576,Cc1cc(c(cn1)F)N,3.2414,76.48,-0.2236,-0.0054,0.2182,0.12468,31.052,-442.101476,-442.093209,-442.092265,-442.134852,9
132577,Cc1ncc(c(n1)N)F,2.4469,72.27,-0.2328,-0.0217,0.2111,0.112932,30.173,-458.162408,-458.154252,-458.153307,-458.195575,9
132578,Cc1cc(c(cn1)O)F,1.8938,72.06,-0.2314,-0.0189,0.2125,0.112214,29.659,-461.976004,-461.967997,-461.967053,-462.009324,9
132579,Cc1cc(c(cn1)F)O,1.3002,71.58,-0.2447,-0.0149,0.2298,0.112477,29.446,-461.977702,-461.969778,-461.968834,-462.010858,9
132580,Cc1cc(c(cn1)F)F,1.4529,67.83,-0.2555,-0.0279,0.2276,0.099761,28.024,-485.99446,-485.986764,-485.985819,-486.027666,9
132581,Cc1ncc(c(n1)F)O,1.0483,67.76,-0.2467,-0.0377,0.2091,0.100621,28.563,-478.0364,-478.028595,-478.027651,-478.069322,9
132582,Cc1ncc(c(n1)O)F,1.2548,67.74,-0.2537,-0.0342,0.2195,0.100942,28.226,-478.038656,-478.030941,-478.029997,-478.071604,9
132583,Cc1ncc(c(n1)F)F,0.9973,63.53,-0.2686,-0.0474,0.2213,0.08815,26.937,-502.053665,-502.046162,-502.045218,-502.086505,9
132584,Cc1c(cc(cn1)F)N,3.3823,76.68,-0.2134,-0.0145,0.1989,0.124811,30.894,-442.098139,-442.090186,-442.089242,-442.13029,9
132585,Cc1c(cc(cn1)O)F,2.4776,72.58,-0.2286,-0.0228,0.2058,0.112076,29.793,-461.975541,-461.967573,-461.966629,-462.008235,9
132586,Cc1c(cc(cn1)F)O,2.1827,71.87,-0.2319,-0.0228,0.2092,0.112224,29.687,-461.975717,-461.967915,-461.966971,-462.007915,9
132587,Cc1c(cc(cn1)F)F,0.8042,68.02,-0.2495,-0.0334,0.2161,0.099768,28.032,-485.998463,-485.990902,-485.989958,-486.030893,9
132588,Cc1c(nc(cn1)F)C,2.0737,75.14,-0.2524,-0.0464,0.206,0.123594,30.071,-442.101986,-442.093853,-442.092909,-442.134778,9
132589,Cc1c(nc(cn1)F)N,3.1241,73.15,-0.2221,-0.0343,0.1878,0.113152,29.838,-458.161024,-458.15324,-458.152296,-458.19312,9
132590,Cc1c(nc(cn1)O)F,0.4819,68.89,-0.24,-0.0458,0.1942,0.100823,28.281,-478.041205,-478.033557,-478.032613,-478.073758,9
132591,Cc1c(nc(cn1)F)O,1.2495,68.5,-0.2412,-0.0448,0.1964,0.100923,28.187,-478.041304,-478.03376,-478.032815,-478.073544,9
132592,Cc1c(nc(cn1)F)F,1.5905,64.14,-0.2621,-0.0576,0.2045,0.088201,26.823,-502.058182,-502.050817,-502.049872,-502.090556,9
132593,c1cc(c(cc1O)N)F,1.1348,73.09,-0.198,0.0058,0.2038,0.113199,30.732,-461.977485,-461.969754,-461.96881,-462.009269,9
132594,c1cc(c(cc1F)N)O,2.4614,72.98,-0.1933,0.006,0.1993,0.113089,30.81,-461.977432,-461.969651,-461.968707,-462.009276,9
132595,c1cc(c(cc1F)N)F,1.7412,69.01,-0.2097,-0.0033,0.2064,0.100879,28.972,-486.001746,-485.994401,-485.993456,-486.033354,9
132596,c1c(cnc(c1N)N)F,3.0266,73.71,-0.1988,-0.0108,0.188,0.114806,29.887,-458.153974,-458.146425,-458.145481,-458.185673,9
132597,c1c(cnc(c1N)F)O,4.6527,69.34,-0.2079,-0.0168,0.1911,0.101674,29.568,-478.03129,-478.02371,-478.022766,-478.063026,9
132598,c1c(cnc(c1N)O)F,2.3333,69.47,-0.2037,-0.0154,0.1884,0.102116,29.18,-478.036786,-478.02939,-478.028446,-478.068364,9
132599,c1c(cnc(c1N)F)F,3.3079,65.25,-0.221,-0.0258,0.1953,0.089439,27.761,-502.05531,-502.048161,-502.047216,-502.086821,9
132600,c1c(c(cnc1O)F)N,2.2747,68.82,-0.2203,-0.0089,0.2114,0.102282,29.132,-478.04055,-478.033153,-478.032209,-478.072131,9
132601,c1c(c(cnc1F)O)N,4.1819,68.32,-0.2154,-0.0088,0.2066,0.101801,29.558,-478.036358,-478.028783,-478.027839,-478.068088,9
132602,c1c(c(cnc1F)F)N,4.1434,64.45,-0.2352,-0.0184,0.2168,0.089548,27.777,-502.058933,-502.051768,-502.050824,-502.090452,9
132603,c1cc(c(cc1N)F)N,2.4588,78.37,-0.1774,0.0082,0.1856,0.125564,31.916,-442.096962,-442.088858,-442.087914,-442.129094,9
132604,c1cc(nc(c1N)F)N,3.1843,74.75,-0.1863,-0.0091,0.1771,0.114277,30.616,-458.161687,-458.153867,-458.152923,-458.193613,9
132605,c1cc(c(cc1N)N)F,2.829,77.86,-0.186,0.0117,0.1977,0.125609,31.988,-442.098577,-442.090547,-442.089603,-442.130573,9
132606,c1cc(nc(c1F)N)N,2.0373,74.53,-0.1897,-0.0026,0.1871,0.114296,30.782,-458.16332,-458.155579,-458.154635,-458.195097,9
132607,c1cc(c(cc1N)F)O,2.1596,73.22,-0.1899,0.002,0.1919,0.113229,30.658,-461.975484,-461.967707,-461.966763,-462.007353,9
132608,c1cc(c(cc1N)O)F,1.8632,72.95,-0.1967,0.0052,0.2019,0.1134,30.53,-461.97703,-461.969338,-461.968394,-462.008805,9
132609,c1cc(c(cc1N)F)F,3.5182,69.17,-0.2057,-0.0052,0.2005,0.100746,29.055,-485.995405,-485.987959,-485.987015,-486.027144,9
132610,c1cc(nc(c1O)F)N,2.0874,69.54,-0.1995,-0.0155,0.184,0.101953,29.358,-478.039928,-478.032439,-478.031495,-478.071583,9
132611,c1cc(nc(c1F)O)N,3.1824,69.77,-0.2024,-0.0119,0.1905,0.102135,29.134,-478.041144,-478.033738,-478.032794,-478.072764,9
132612,c1cc(nc(c1F)F)N,3.8019,65.5,-0.2153,-0.0231,0.1922,0.089441,27.764,-502.059056,-502.05188,-502.050935,-502.090616,9
132613,c1cc(c(cc1F)N)N,2.5983,77.09,-0.1896,0.0099,0.1995,0.126155,31.14,-442.099165,-442.091361,-442.090417,-442.131058,9
132614,c1cc(c(cc1O)F)N,1.1594,73.25,-0.1894,0.0021,0.1914,0.113117,30.737,-461.975283,-461.967455,-461.966511,-462.007207,9
132615,c1cc(c(cc1F)O)N,2.0483,72.89,-0.1906,0.005,0.1956,0.113184,30.689,-461.976456,-461.968695,-461.967751,-462.008295,9
132616,c1cc(c(cc1F)F)N,2.3547,68.94,-0.2047,-0.0063,0.1984,0.100847,28.941,-485.999996,-485.99262,-485.991676,-486.031657,9
132617,c1cc(nc(c1N)N)F,3.7148,73.46,-0.1972,-0.0083,0.1889,0.114861,29.838,-458.163612,-458.156061,-458.155117,-458.195337,9
132618,c1cc(nc(c1N)F)O,2.2674,69.46,-0.2003,-0.0178,0.1825,0.102169,29.046,-478.043626,-478.036181,-478.035237,-478.075307,9
132619,c1cc(nc(c1N)O)F,2.7788,69.16,-0.2009,-0.0147,0.1862,0.102236,29.004,-478.044963,-478.037577,-478.036633,-478.07657,9
132620,c1cc(nc(c1N)F)F,4.2059,64.97,-0.2166,-0.0269,0.1897,0.089542,27.599,-502.062744,-502.055599,-502.054655,-502.094286,9
132621,c1c(cnc(c1F)N)N,2.5236,74.9,-0.187,-0.0115,0.1754,0.114074,30.758,-458.151732,-458.143857,-458.142913,-458.183714,9
132622,c1c(nc(c(n1)N)F)N,2.2149,71.76,-0.1948,-0.0313,0.1636,0.102433,29.696,-474.213431,-474.205803,-474.204859,-474.24522,9
132623,c1c(c(cnc1N)N)F,2.1232,74.38,-0.1892,-0.0079,0.1813,0.114194,30.668,-458.153981,-458.146118,-458.145174,-458.185961,9
132624,c1c(c(nc(n1)N)F)N,1.2091,70.08,-0.1992,-0.0235,0.1757,0.102746,29.573,-474.219879,-474.21219,-474.211246,-474.25179,9
132625,c1c(cnc(c1N)F)N,3.9215,74.02,-0.197,-0.01,0.187,0.114186,30.743,-458.15443,-458.14661,-458.145666,-458.186317,9
132626,c1c(nc(c(n1)F)N)N,3.178,71.12,-0.2003,-0.0258,0.1745,0.102441,29.869,-474.216347,-474.208734,-474.20779,-474.24807,9
132627,c1c(cnc(c1F)O)N,3.0934,69.83,-0.2017,-0.0195,0.1823,0.101891,29.255,-478.030678,-478.023145,-478.022201,-478.062456,9
132628,c1c(cnc(c1O)F)N,2.9544,69.06,-0.2089,-0.0178,0.1911,0.101969,29.284,-478.032219,-478.024732,-478.023787,-478.063895,9
132629,c1c(cnc(c1F)F)N,4.5336,65.28,-0.219,-0.0286,0.1904,0.089297,27.816,-502.049389,-502.04214,-502.041196,-502.081041,9
132630,c1c(nc(c(n1)O)F)N,3.131,66.68,-0.2097,-0.0394,0.1704,0.090155,28.245,-494.091207,-494.083898,-494.082954,-494.122822,9
132631,c1c(nc(c(n1)F)O)N,4.2493,66.37,-0.214,-0.0366,0.1775,0.090283,28.149,-494.092499,-494.08524,-494.084296,-494.124066,9
132632,c1c(nc(c(n1)F)F)N,3.9303,62.04,-0.2277,-0.049,0.1787,0.077589,26.784,-518.10954,-518.102507,-518.101562,-518.141055,9
132633,c1c(c(cnc1F)N)N,4.6066,72.39,-0.2105,-0.0059,0.2046,0.114908,29.827,-458.158242,-458.150665,-458.14972,-458.190003,9
132634,c1c(c(cnc1O)N)F,1.9804,69.17,-0.2035,-0.0164,0.1871,0.102105,29.091,-478.036714,-478.029238,-478.028294,-478.068434,9
132635,c1c(c(cnc1F)N)O,4.0262,68.45,-0.2071,-0.0124,0.1947,0.101943,29.29,-478.034044,-478.026532,-478.025588,-478.065753,9
132636,c1c(c(cnc1F)N)F,3.3577,64.67,-0.22,-0.0256,0.1944,0.089426,27.701,-502.055383,-502.048182,-502.047238,-502.086984,9
132637,c1c(c(nc(n1)F)N)N,5.1604,68.31,-0.2185,-0.0222,0.1964,0.103434,28.655,-474.221315,-474.213915,-474.21297,-474.253007,9
132638,c1c(c(nc(n1)O)F)N,2.8446,64.8,-0.2171,-0.0351,0.1821,0.090678,27.836,-494.096989,-494.089706,-494.088762,-494.128645,9
132639,c1c(c(nc(n1)F)O)N,3.9897,64.4,-0.2192,-0.0309,0.1882,0.090835,27.708,-494.100913,-494.093709,-494.092765,-494.132471,9
132640,c1c(c(nc(n1)F)F)N,4.4941,60.43,-0.2339,-0.0453,0.1886,0.078,26.436,-518.116253,-518.109254,-518.10831,-518.14777,9
132641,c1cc(nc(c1F)N)O,1.5004,69.6,-0.2033,-0.0116,0.1917,0.102218,29.142,-478.045543,-478.03817,-478.037226,-478.0771,9
132642,c1cc(nc(c1O)N)F,3.7437,69.43,-0.2002,-0.0105,0.1897,0.101674,29.612,-478.04122,-478.033653,-478.032708,-478.072944,9
132643,c1cc(nc(c1F)N)F,2.0717,65.36,-0.2173,-0.0207,0.1966,0.08945,27.798,-502.064725,-502.057583,-502.056639,-502.096222,9
132644,c1c(nc(c(n1)F)N)O,3.2898,66.25,-0.2147,-0.0355,0.1792,0.090293,28.252,-494.097023,-494.089771,-494.088827,-494.128532,9
132645,c1c(nc(c(n1)O)N)F,2.6929,66.16,-0.2119,-0.0338,0.178,0.090301,28.257,-494.0978,-494.090552,-494.089608,-494.129304,9
132646,c1c(nc(c(n1)F)N)F,2.3484,61.92,-0.2297,-0.0453,0.1844,0.077642,26.83,-518.115497,-518.108486,-518.107542,-518.146948,9
132647,c1c(c(nc(n1)O)N)F,1.9949,64.62,-0.2275,-0.0232,0.2043,0.090775,28.037,-494.102211,-494.094916,-494.093972,-494.133814,9
132648,c1c(c(nc(n1)F)N)O,4.8572,64.3,-0.2229,-0.0233,0.1996,0.090169,28.539,-494.099001,-494.091502,-494.090558,-494.130767,9
132649,c1c(c(nc(n1)F)N)F,4.0039,60.35,-0.243,-0.034,0.209,0.077924,26.757,-518.120674,-518.113567,-518.112623,-518.15226,9
132650,c1c(c(nc(n1)N)N)F,2.358,69.53,-0.2084,-0.0124,0.196,0.102817,29.838,-474.223618,-474.215958,-474.215014,-474.255394,9
132651,c1c(c(cnc1N)O)F,2.2793,69.37,-0.2025,-0.0147,0.1878,0.101793,29.463,-478.031174,-478.023621,-478.022677,-478.062897,9
132652,c1c(c(cnc1N)F)O,1.4914,68.86,-0.212,-0.0095,0.2026,0.102199,29.151,-478.034204,-478.026782,-478.025838,-478.065818,9
132653,c1c(c(cnc1N)F)F,2.6657,65.26,-0.2194,-0.022,0.1974,0.089391,27.798,-502.050954,-502.043745,-502.0428,-502.082549,9
132654,c1c(c(nc(n1)N)F)O,0.9112,65.06,-0.2138,-0.0304,0.1834,0.090337,28.391,-494.096715,-494.08933,-494.088385,-494.128357,9
132655,c1c(c(nc(n1)N)O)F,2.5083,65.05,-0.2208,-0.0247,0.1961,0.09077,27.968,-494.099873,-494.092628,-494.091684,-494.131438,9
132656,c1c(c(nc(n1)N)F)F,2.2156,60.96,-0.2318,-0.0378,0.194,0.077909,26.764,-518.115786,-518.108701,-518.107757,-518.147354,9
132657,c1c(cnc(c1F)N)O,2.1434,69.9,-0.1988,-0.018,0.1808,0.101539,29.651,-478.028852,-478.021218,-478.020273,-478.06066,9
132658,c1c(cnc(c1O)N)F,2.9342,69.55,-0.2001,-0.0142,0.1858,0.101711,29.522,-478.03049,-478.022962,-478.022018,-478.062178,9
132659,c1c(cnc(c1F)N)F,1.6668,65.46,-0.2151,-0.0265,0.1886,0.089354,27.812,-502.053196,-502.04603,-502.045086,-502.084729,9
132660,c1c(nc(c(n1)N)N)F,3.1988,70.43,-0.2074,-0.0312,0.1762,0.103134,28.812,-474.215721,-474.208379,-474.207435,-474.247293,9
132661,c1c(nc(c(n1)N)F)O,1.2635,66.52,-0.2094,-0.0403,0.1691,0.090246,28.189,-494.094062,-494.086791,-494.085847,-494.125618,9
132662,c1c(nc(c(n1)N)O)F,2.3836,66.1,-0.2109,-0.0361,0.1748,0.090403,28.063,-494.096076,-494.088878,-494.087934,-494.127562,9
132663,c1c(nc(c(n1)N)F)F,2.8089,61.86,-0.227,-0.0495,0.1774,0.077689,26.694,-518.112922,-518.105945,-518.105001,-518.144364,9
132664,c1cc(c(cc1O)F)O,1.6508,68.32,-0.2045,-0.0046,0.1999,0.100783,29.431,-481.853416,-481.845914,-481.84497,-481.885092,9
132665,c1cc(c(cc1O)O)F,0.675,68.15,-0.2116,-0.0018,0.2098,0.101008,29.216,-481.855155,-481.84775,-481.846805,-481.886749,9
132666,c1cc(c(cc1O)F)F,2.0461,64.38,-0.2233,-0.0126,0.2108,0.088333,27.749,-505.872938,-505.865772,-505.864828,-505.904501,9
132667,c1cc(c(cc1F)O)O,3.2661,67.98,-0.2096,-0.0011,0.2085,0.100609,29.488,-481.856407,-481.84881,-481.847866,-481.888271,9
132668,c1cc(c(cc1F)F)O,0.6859,64.11,-0.2232,-0.0137,0.2094,0.088519,27.572,-505.877768,-505.870709,-505.869765,-505.909215,9
132669,c1cc(c(cc1F)O)F,1.3146,64.09,-0.2288,-0.0114,0.2175,0.088642,27.458,-505.878995,-505.871983,-505.871039,-505.910404,9
132670,c1cc(c(cc1F)F)F,1.1978,60.28,-0.2445,-0.0223,0.2222,0.075979,25.975,-529.89637,-529.889603,-529.888659,-529.927744,9
132671,c1cc(nc(c1O)F)O,0.3673,64.49,-0.2165,-0.0249,0.1917,0.089852,27.72,-497.921324,-497.914211,-497.913267,-497.952753,9
132672,c1cc(nc(c1F)O)O,1.4485,64.86,-0.2187,-0.0213,0.1974,0.090037,27.496,-497.922292,-497.915251,-497.914307,-497.953698,9
132673,c1cc(nc(c1F)F)O,1.7878,60.58,-0.2355,-0.0335,0.2021,0.077398,26.037,-521.939938,-521.933149,-521.932205,-521.971273,9
132674,c1cc(nc(c1O)O)F,1.2663,64.24,-0.2184,-0.0221,0.1963,0.089805,27.755,-497.92339,-497.916269,-497.915324,-497.954824,9
132675,c1cc(nc(c1O)F)F,2.3566,60.1,-0.2366,-0.0351,0.2015,0.077257,26.183,-521.939914,-521.933096,-521.932152,-521.971237,9
132676,c1cc(nc(c1F)O)F,0.9404,60.61,-0.237,-0.0316,0.2055,0.077395,26.001,-521.941197,-521.934431,-521.933487,-521.972517,9
132677,c1cc(nc(c1F)F)F,2.9602,56.28,-0.2577,-0.0445,0.2132,0.064725,24.583,-545.957395,-545.950868,-545.949923,-545.988652,9
132678,c1c(cnc(c1F)O)O,1.9283,65.05,-0.2163,-0.0266,0.1898,0.089385,28.076,-497.907516,-497.900228,-497.899284,-497.939134,9
132679,c1c(cnc(c1O)F)O,2.868,64.37,-0.224,-0.0254,0.1986,0.089514,28.002,-497.908938,-497.901716,-497.900771,-497.940454,9
132680,c1c(cnc(c1F)F)O,3.851,60.59,-0.2373,-0.0366,0.2006,0.076844,26.53,-521.925487,-521.918501,-521.917557,-521.956983,9
132681,c1c(cnc(c1O)O)F,1.562,64.4,-0.2214,-0.0242,0.1972,0.089745,27.788,-497.91478,-497.907657,-497.906713,-497.946211,9
132682,c1c(cnc(c1F)O)F,0.5624,60.77,-0.2358,-0.036,0.1998,0.077214,26.158,-521.93105,-521.924231,-521.923287,-521.962411,9
132683,c1c(cnc(c1F)F)F,1.9207,56.44,-0.2591,-0.0471,0.2121,0.064585,24.701,-545.948105,-545.94154,-545.940596,-545.979394,9
132684,c1c(nc(c(n1)O)F)O,1.1039,61.67,-0.2276,-0.0494,0.1782,0.07803,26.62,-513.971415,-513.964479,-513.963535,-514.002798,9
132685,c1c(nc(c(n1)F)O)O,3.4263,61.51,-0.2316,-0.0469,0.1847,0.078148,26.499,-513.972027,-513.965138,-513.964193,-514.003376,9
132686,c1c(nc(c(n1)F)F)O,2.155,57.17,-0.2494,-0.0603,0.1891,0.065525,25.027,-537.98872,-537.982083,-537.981139,-538.020002,9
132687,c1c(nc(c(n1)O)O)F,0.6025,61.55,-0.2295,-0.0457,0.1839,0.078213,26.404,-513.97269,-513.965838,-513.964894,-514.004016,9
132688,c1c(nc(c(n1)O)F)F,2.4942,57.17,-0.2487,-0.0599,0.1888,0.065524,25.012,-537.989197,-537.982572,-537.981628,-538.020472,9
132689,c1c(nc(c(n1)F)O)F,1.4614,57.17,-0.2511,-0.0578,0.1933,0.065593,24.951,-537.990144,-537.983541,-537.982596,-538.021404,9
132690,c1c(nc(c(n1)F)F)F,1.1146,52.83,-0.2727,-0.0722,0.2005,0.052933,23.521,-562.005307,-561.998945,-561.998001,-562.036507,9
132691,c1c(c(cnc1O)O)F,0.849,64.38,-0.2203,-0.0239,0.1963,0.089724,27.801,-497.913609,-497.906447,-497.905503,-497.945088,9
132692,c1c(c(cnc1F)O)O,3.8499,63.5,-0.2326,-0.0188,0.2138,0.089437,28.018,-497.913379,-497.906047,-497.905103,-497.945083,9
132693,c1c(c(cnc1F)O)F,2.8232,59.97,-0.2408,-0.034,0.2068,0.077063,26.346,-521.93154,-521.924647,-521.923703,-521.962933,9
132694,c1c(c(cnc1O)F)O,0.9771,64.03,-0.2336,-0.0192,0.2144,0.090138,27.44,-497.916359,-497.909325,-497.908381,-497.947747,9
132695,c1c(c(cnc1O)F)F,0.9985,60.4,-0.2416,-0.0322,0.2094,0.077366,26.06,-521.932607,-521.925793,-521.924849,-521.96397,9
132696,c1c(c(cnc1F)F)O,2.7462,59.71,-0.2559,-0.0295,0.2263,0.07741,26.046,-521.934169,-521.927379,-521.926435,-521.965487,9
132697,c1c(c(cnc1F)F)F,1.0718,56.1,-0.2655,-0.043,0.2225,0.06465,24.661,-545.949681,-545.943112,-545.942167,-545.980975,9
132698,c1c(c(nc(n1)O)F)O,1.7438,59.99,-0.2365,-0.0429,0.1936,0.078399,26.455,-513.973984,-513.967045,-513.9661,-514.005375,9
132699,c1c(c(nc(n1)F)O)O,3.4248,59.61,-0.2402,-0.0393,0.2009,0.078365,26.485,-513.977601,-513.970651,-513.969707,-514.008992,9
132700,c1c(c(nc(n1)O)O)F,2.4276,60.07,-0.2441,-0.0375,0.2066,0.078749,26.107,-513.975954,-513.969126,-513.968182,-514.00729,9
132701,c1c(c(nc(n1)O)F)F,2.3387,56.04,-0.2597,-0.0517,0.2079,0.066048,24.703,-537.991833,-537.985244,-537.9843,-538.023109,9
132702,c1c(c(nc(n1)F)O)F,1.6367,55.94,-0.2645,-0.0488,0.2157,0.066062,24.66,-537.995041,-537.98847,-537.987526,-538.026296,9
132703,c1c(c(nc(n1)F)F)F,1.9358,51.83,-0.2837,-0.0642,0.2194,0.053264,23.357,-562.008586,-562.002224,-562.00128,-562.039798,9
132704,c1cc(ccc1C=O)F,2.3042,75.11,-0.2575,-0.0628,0.1947,0.101543,26.751,-444.73468,-444.727603,-444.726659,-444.76647,9
132705,c1cc(ncc1F)C=O,4.2053,70.89,-0.257,-0.0746,0.1824,0.089516,25.856,-460.772581,-460.76557,-460.764625,-460.804477,9
132706,c1c(ncc(n1)F)C=O,1.9942,66.58,-0.2651,-0.0908,0.1743,0.077783,24.82,-476.822687,-476.815807,-476.814863,-476.854559,9
132707,c1c(cnc(n1)C=O)F,3.6035,65.86,-0.2641,-0.0845,0.1796,0.077684,24.958,-476.819461,-476.812538,-476.811594,-476.85137,9
132708,c1cc(ncc1C=O)F,3.4893,70.24,-0.2646,-0.0742,0.1904,0.089964,25.634,-460.786803,-460.779851,-460.778907,-460.818597,9
132709,c1c(cnc(n1)F)C=O,1.8546,65.21,-0.2772,-0.0868,0.1904,0.078353,24.536,-476.837798,-476.830969,-476.830025,-476.869595,9
132710,c1c(ncc(n1)F)C=O,1.9942,66.58,-0.2651,-0.0908,0.1743,0.077784,24.82,-476.822687,-476.815807,-476.814863,-476.854559,9
132711,C#Cc1ccc(cc1)F,0.5638,82.36,-0.2307,-0.0287,0.202,0.100952,28.363,-407.554118,-407.546826,-407.545882,-407.58587,9
132712,c1cc(ccc1C#N)F,3.3895,75.38,-0.2638,-0.0515,0.2124,0.090901,26.074,-423.659642,-423.652763,-423.651819,-423.691183,9
132713,C#Cc1ccc(cn1)F,1.9079,78.35,-0.2432,-0.0456,0.1977,0.089223,27.23,-423.596722,-423.589596,-423.588652,-423.6284,9
132714,c1cc(ncc1F)C#N,4.603,71.3,-0.2779,-0.0687,0.2092,0.078995,25.081,-439.700463,-439.693718,-439.692774,-439.731942,9
132715,C#Cc1cnc(cn1)F,1.1648,74.4,-0.256,-0.0676,0.1884,0.077478,26.143,-439.648007,-439.641033,-439.640089,-439.679651,9
132716,c1c(ncc(n1)F)C#N,2.9366,67.39,-0.2927,-0.0907,0.202,0.067165,24.056,-455.749659,-455.743049,-455.742105,-455.781111,9
132717,C#Cc1ncc(cn1)F,0.8446,73.87,-0.2592,-0.0569,0.2023,0.077337,26.257,-439.641879,-439.634868,-439.633924,-439.67353,9
132718,c1c(cnc(n1)C#N)F,5.0032,66.85,-0.2881,-0.0804,0.2077,0.067029,24.179,-455.743598,-455.736961,-455.736017,-455.775035,9
132719,C#Cc1ccc(nc1)F,2.5918,77.74,-0.2444,-0.042,0.2024,0.089518,27.12,-423.608376,-423.601268,-423.600324,-423.640054,9
132720,c1cc(ncc1C#N)F,2.9162,70.88,-0.2795,-0.0651,0.2144,0.07935,24.911,-439.712111,-439.705392,-439.704448,-439.743595,9
132721,C#Cc1cnc(nc1)F,3.1747,72.92,-0.2602,-0.0603,0.1999,0.077925,25.965,-439.66042,-439.653459,-439.652515,-439.692076,9
132722,c1c(cnc(n1)F)C#N,0.8343,66.21,-0.2944,-0.0818,0.2126,0.067678,23.814,-455.762223,-455.755636,-455.754692,-455.793697,9
132723,C#Cc1cnc(cn1)F,1.1648,74.4,-0.256,-0.0676,0.1884,0.077478,26.143,-439.648007,-439.641033,-439.640089,-439.679651,9
132724,c1c(ncc(n1)F)C#N,2.9366,67.39,-0.2927,-0.0907,0.202,0.067165,24.056,-455.749659,-455.743049,-455.742105,-455.781111,9
132725,Cc1cccc(c1C)F,1.3526,82.55,-0.2337,-0.0027,0.231,0.14723,32.071,-409.998811,-409.990365,-409.98942,-410.031734,9
132726,Cc1c(nccc1F)C,1.0592,78.3,-0.2506,-0.0122,0.2384,0.1356,30.99,-426.050296,-426.041966,-426.041022,-426.083266,9
132727,Cc1cncc(c1C)F,2.6944,78.16,-0.2475,-0.0242,0.2233,0.13574,30.929,-426.046082,-426.037763,-426.036818,-426.078991,9
132728,Cc1ccnc(c1C)F,3.4685,77.91,-0.2465,-0.0234,0.2231,0.135806,30.841,-426.055613,-426.047297,-426.046353,-426.088634,9
132729,Cc1c(ncnc1F)C,2.794,73.36,-0.2607,-0.0339,0.2268,0.124081,29.854,-442.110148,-442.101911,-442.100967,-442.143282,9
132730,Cc1cccc(c1N)F,1.6744,79.99,-0.2018,0.0086,0.2104,0.13666,31.822,-426.049368,-426.041268,-426.040324,-426.081544,9
132731,Cc1c(c(ccn1)F)N,2.0875,76.09,-0.214,-0.0068,0.2071,0.124982,30.768,-442.100083,-442.092115,-442.091171,-442.132244,9
132732,Cc1cncc(c1N)F,3.6417,75.48,-0.2255,-0.0052,0.2203,0.125296,30.696,-442.099228,-442.091279,-442.090334,-442.131331,9
132733,Cc1ccnc(c1N)F,3.7314,75.64,-0.2129,-0.0127,0.2002,0.125246,30.598,-442.106341,-442.098405,-442.097461,-442.138503,9
132734,Cc1c(c(ncn1)F)N,3.5247,71.44,-0.2271,-0.0257,0.2014,0.113477,29.644,-458.160002,-458.152164,-458.15122,-458.192193,9
132735,Cc1c(cccc1F)N,2.4349,79.94,-0.2037,0.0089,0.2126,0.136652,31.889,-426.050522,-426.0424,-426.041456,-426.082746,9
132736,Cc1c(ccnc1F)N,4.6924,75.17,-0.229,-0.0047,0.2244,0.125341,30.692,-442.110394,-442.102432,-442.101488,-442.142591,9
132737,Cc1c(cncc1F)N,3.5837,75.78,-0.216,-0.0147,0.2013,0.125078,30.756,-442.097049,-442.089042,-442.088098,-442.129283,9
132738,Cc1c(ncnc1F)N,4.0498,70.79,-0.2385,-0.0148,0.2237,0.113872,29.59,-458.172008,-458.164154,-458.16321,-458.204229,9
132739,Cc1cccc(c1F)N,1.2936,80.51,-0.2014,0.0081,0.2095,0.136406,32.051,-426.050345,-426.041988,-426.041044,-426.083167,9
132740,Cc1cncc(c1F)N,2.2345,76.34,-0.215,-0.0098,0.2053,0.12496,30.879,-442.098508,-442.090311,-442.089366,-442.131176,9
132741,Cc1ccnc(c1F)N,1.3688,76.51,-0.2107,-0.0107,0.2,0.124925,30.906,-442.10692,-442.098704,-442.09776,-442.139999,9
132742,Cc1c(c(ncn1)N)F,2.4857,72.05,-0.2338,-0.0192,0.2146,0.113216,30.06,-458.16278,-458.154613,-458.153669,-458.196023,9
132743,Cc1cccc(c1O)F,0.3678,75.4,-0.2198,0.0021,0.222,0.124175,30.599,-445.928044,-445.920089,-445.919145,-445.96037,9
132744,Cc1cccc(c1F)O,0.9813,75.51,-0.2209,0.0008,0.2217,0.124129,30.634,-445.928374,-445.920323,-445.919378,-445.961031,9
132745,Cc1cccc(c1F)F,2.1037,71.64,-0.2414,-0.0077,0.2337,0.111574,29.09,-469.947008,-469.939251,-469.938307,-469.979498,9
132746,Cc1c(c(ccn1)F)O,1.7415,71.61,-0.2332,-0.0143,0.219,0.112422,29.562,-461.97723,-461.969388,-461.968443,-462.009596,9
132747,Cc1c(c(ccn1)O)F,1.4442,71.4,-0.2474,-0.011,0.2364,0.11254,29.435,-461.979182,-461.971266,-461.970321,-462.01209,9
132748,Cc1c(c(ccn1)F)F,0.6094,67.73,-0.2573,-0.0234,0.2339,0.099875,27.998,-485.995924,-485.98828,-485.987336,-486.028582,9
132749,Cc1cncc(c1O)F,1.9758,71.04,-0.2492,-0.0141,0.2351,0.112883,29.277,-461.976125,-461.968353,-461.967408,-462.008369,9
132750,Cc1cncc(c1F)O,2.5279,71.42,-0.2363,-0.0182,0.2181,0.112621,29.493,-461.974925,-461.96702,-461.966075,-462.007441,9
132751,Cc1cncc(c1F)F,1.6666,67.47,-0.2605,-0.0273,0.2332,0.100162,27.874,-485.993212,-485.985616,-485.984671,-486.025611,9
132752,Cc1ccnc(c1O)F,2.187,71.02,-0.2326,-0.0203,0.2123,0.112799,29.32,-461.984584,-461.976802,-461.975858,-462.016926,9
132753,Cc1ccnc(c1F)O,1.7645,71.76,-0.2314,-0.0201,0.2112,0.112822,29.226,-461.985095,-461.97725,-461.976306,-462.017831,9
132754,Cc1ccnc(c1F)F,3.4494,67.25,-0.2538,-0.0307,0.2231,0.100165,27.821,-486.002294,-485.994697,-485.993752,-486.0349,9
132755,Cc1c(c(ncn1)F)O,1.9606,66.92,-0.2492,-0.0339,0.2154,0.100954,28.378,-478.036627,-478.028924,-478.02798,-478.069077,9
132756,Cc1c(c(ncn1)O)F,0.3668,67.41,-0.2553,-0.0314,0.2239,0.101098,28.141,-478.039063,-478.031266,-478.030322,-478.073003,9
132757,Cc1c(c(ncn1)F)F,1.8199,63.04,-0.2717,-0.044,0.2278,0.088365,26.824,-502.054087,-502.046547,-502.045602,-502.087242,9
132758,Cc1c(cccc1F)O,1.0482,75.19,-0.2216,0.0011,0.2227,0.124042,30.731,-445.928568,-445.920577,-445.919633,-445.960882,9
132759,Cc1c(cccc1F)F,0.7636,71.4,-0.2437,-0.0083,0.2354,0.111582,29.043,-469.953164,-469.945372,-469.944428,-469.986224,9
132760,Cc1c(ccnc1N)F,1.7632,75.85,-0.216,-0.0051,0.2109,0.125338,30.626,-442.109053,-442.101129,-442.100185,-442.141202,9
132761,Cc1c(ccnc1F)O,3.1813,70.57,-0.2517,-0.0146,0.2371,0.112852,29.285,-461.986929,-461.979152,-461.978208,-462.019267,9
132762,Cc1c(ccnc1O)F,0.2604,71.26,-0.2364,-0.0144,0.222,0.113104,29.046,-461.991696,-461.983965,-461.983021,-462.024147,9
132763,Cc1c(ccnc1F)F,1.862,66.98,-0.2595,-0.0249,0.2345,0.100309,27.723,-486.009306,-486.001716,-486.000772,-486.042213,9
132764,Cc1c(cncc1F)O,3.3506,71.09,-0.2343,-0.0229,0.2113,0.112445,29.619,-461.973519,-461.965636,-461.964691,-462.005857,9
132765,Cc1c(cncc1F)F,1.638,67.27,-0.2563,-0.0331,0.2233,0.100048,27.878,-485.997376,-485.989719,-485.988774,-486.030473,9
132766,Cc1c(ncnc1F)O,2.2227,66.45,-0.2608,-0.0269,0.2339,0.101771,27.754,-478.052338,-478.044768,-478.043823,-478.084858,9
132767,Cc1c(ncnc1F)F,1.5747,62.37,-0.2808,-0.04,0.2408,0.088855,26.509,-502.067886,-502.060433,-502.059489,-502.101053,9
132768,Cc1cccc(c1F)C,0.7271,83.14,-0.2319,0.0027,0.2346,0.147011,32.189,-410.001236,-409.992491,-409.991547,-410.035109,9
132769,Cc1cncc(c1F)C,1.4498,78.73,-0.2524,-0.0146,0.2377,0.13573,30.962,-426.050251,-426.041728,-426.040784,-426.083712,9
132770,Cc1ccnc(c1F)C,1.8443,79.04,-0.2441,-0.0192,0.225,0.135271,31.149,-426.050767,-426.04212,-426.041176,-426.084876,9
132771,Cc1c(c(ncn1)C)F,1.507,74.59,-0.25,-0.036,0.214,0.123406,30.218,-442.103353,-442.094742,-442.093798,-442.138049,9
132772,c1cc(c(c(c1)F)N)N,1.7859,76.86,-0.1939,0.0191,0.213,0.126292,31.125,-442.100089,-442.092286,-442.091341,-442.131904,9
132773,c1c(c(c(cn1)F)N)N,3.4813,72.61,-0.2118,-0.0015,0.2103,0.114889,29.911,-458.148417,-458.14078,-458.139836,-458.180169,9
132774,c1cnc(c(c1N)N)F,4.0406,72.32,-0.2101,0.001,0.2111,0.115057,29.811,-458.159277,-458.151686,-458.150741,-458.190994,9
132775,c1nc(c(c(n1)F)N)N,3.6629,68.22,-0.2186,-0.0083,0.2102,0.103576,28.692,-474.219489,-474.212052,-474.211108,-474.251167,9
132776,c1cc(c(c(c1)F)O)N,1.3805,72.68,-0.1975,0.0158,0.2133,0.113379,30.621,-461.977838,-461.970132,-461.969188,-462.009544,9
132777,c1cc(c(c(c1)O)F)N,2.0859,72.7,-0.2044,0.015,0.2194,0.113479,30.548,-461.977327,-461.969623,-461.968679,-462.009047,9
132778,c1cc(c(c(c1)F)F)N,2.6711,69.0,-0.2121,0.0051,0.2172,0.100881,29.026,-485.996481,-485.98906,-485.988116,-486.028115,9
132779,c1c(c(c(cn1)F)O)N,2.7644,68.57,-0.2128,-0.0051,0.2077,0.102016,29.31,-478.024902,-478.017372,-478.016428,-478.056559,9
132780,c1c(c(c(cn1)O)F)N,3.4033,68.84,-0.2159,-0.0078,0.208,0.101895,29.414,-478.023074,-478.015495,-478.014551,-478.054777,9
132781,c1c(c(c(cn1)F)F)N,2.791,65.07,-0.2256,-0.018,0.2076,0.089379,27.838,-502.041852,-502.034573,-502.033629,-502.073459,9
132782,c1cnc(c(c1N)O)F,3.4807,68.18,-0.2162,-0.0001,0.2161,0.102159,29.34,-478.037277,-478.02978,-478.028836,-478.068881,9
132783,c1cnc(c(c1N)F)O,2.7155,68.94,-0.2246,-0.0006,0.224,0.102346,29.105,-478.037519,-478.030088,-478.029144,-478.069105,9
132784,c1cnc(c(c1N)F)F,4.5639,64.53,-0.2361,-0.0101,0.226,0.089644,27.746,-502.054897,-502.04769,-502.046745,-502.086426,9
132785,c1nc(c(c(n1)F)O)N,3.1122,64.13,-0.2246,-0.0107,0.2139,0.090543,28.36,-494.096623,-494.089206,-494.088262,-494.128256,9
132786,c1nc(c(c(n1)O)F)N,1.3651,64.69,-0.2323,-0.0083,0.224,0.090886,28.017,-494.098445,-494.091128,-494.090183,-494.130035,9
132787,c1nc(c(c(n1)F)F)N,3.3953,60.39,-0.2447,-0.0219,0.2228,0.078065,26.757,-518.114048,-518.106908,-518.105964,-518.145629,9
132788,c1cc(c(c(c1)F)N)O,2.1832,72.78,-0.1953,0.0167,0.212,0.113215,30.728,-461.97757,-461.969809,-461.968865,-462.009334,9
132789,c1cc(c(c(c1)F)N)F,0.9765,68.85,-0.2095,0.0066,0.2161,0.100938,28.95,-486.00107,-485.993702,-485.992758,-486.03265,9
132790,c1cnc(c(c1O)N)F,3.9665,68.57,-0.208,-0.0013,0.2067,0.102045,29.29,-478.035417,-478.027913,-478.026968,-478.067054,9
132791,c1cnc(c(c1F)N)O,1.1745,68.96,-0.206,-0.004,0.202,0.102317,29.023,-478.039384,-478.031982,-478.031038,-478.070949,9
132792,c1cnc(c(c1F)N)F,2.3854,64.78,-0.2218,-0.0146,0.2072,0.08961,27.647,-502.057106,-502.049939,-502.048995,-502.088611,9
132793,c1c(c(c(cn1)F)N)O,3.0103,68.5,-0.2172,-0.0032,0.2141,0.101861,29.505,-478.026166,-478.018576,-478.017632,-478.057864,9
132794,c1c(c(c(cn1)F)N)F,2.8418,64.6,-0.2339,-0.0131,0.2208,0.089545,27.783,-502.04811,-502.040895,-502.039951,-502.079638,9
132795,c1nc(c(c(n1)F)N)O,2.8327,64.47,-0.2204,-0.015,0.2054,0.090955,27.753,-494.099752,-494.092534,-494.09159,-494.131262,9
132796,c1nc(c(c(n1)F)N)F,2.625,60.48,-0.2358,-0.0282,0.2077,0.078155,26.454,-518.115587,-518.108589,-518.107644,-518.147042,9
132797,c1cc(c(c(c1)N)F)N,2.0068,77.64,-0.1935,0.0229,0.2164,0.125759,31.948,-442.099422,-442.091417,-442.090473,-442.131318,9
132798,c1c(c(c(cn1)N)F)N,2.9666,73.69,-0.2039,0.0007,0.2045,0.114221,30.796,-458.14672,-458.138848,-458.137904,-458.178594,9
132799,c1cnc(c(c1F)N)N,1.6601,73.09,-0.2023,0.0013,0.2036,0.114972,29.849,-458.157446,-458.149865,-458.148921,-458.189142,9
132800,c1cnc(c(c1O)F)N,1.8193,68.73,-0.2165,-0.0009,0.2155,0.102229,29.205,-478.035045,-478.027584,-478.026639,-478.066649,9
132801,c1cnc(c(c1F)O)N,1.557,68.98,-0.2059,-0.0021,0.2039,0.10195,29.449,-478.034143,-478.026623,-478.025679,-478.065768,9
132802,c1cnc(c(c1F)F)N,1.1545,65.2,-0.2224,-0.0132,0.2092,0.089489,27.826,-502.052572,-502.04535,-502.044406,-502.084116,9
132803,c1nc(c(c(n1)N)F)N,2.3522,69.17,-0.2206,0.0028,0.2234,0.103023,29.723,-474.221145,-474.213476,-474.212532,-474.252908,9
132804,c1cc(c(c(c1)O)F)O,0.9721,67.86,-0.2207,0.0069,0.2276,0.101161,29.157,-481.854481,-481.847072,-481.846128,-481.886028,9
132805,c1cc(c(c(c1)F)O)O,0.988,67.72,-0.2159,0.0088,0.2247,0.100986,29.296,-481.856395,-481.848929,-481.847985,-481.887991,9
132806,c1cc(c(c(c1)F)F)O,0.8546,64.13,-0.2331,-0.0034,0.2297,0.088681,27.504,-505.873597,-505.866516,-505.865571,-505.905027,9
132807,c1cc(c(c(c1)F)O)F,1.7262,64.16,-0.2301,-0.0016,0.2285,0.088547,27.585,-505.874264,-505.867171,-505.866227,-505.905699,9
132808,c1cc(c(c(c1)F)F)F,2.4256,60.35,-0.2543,-0.0129,0.2414,0.076017,26.019,-529.891483,-529.884656,-529.883712,-529.922864,9
132809,c1c(c(c(cn1)O)F)O,3.2558,64.09,-0.2325,-0.0166,0.2159,0.089534,28.045,-497.898681,-497.891386,-497.890442,-497.930218,9
132810,c1c(c(c(cn1)F)O)O,3.0217,63.72,-0.2345,-0.0137,0.2208,0.089604,27.997,-497.901866,-497.894585,-497.893641,-497.933396,9
132811,c1c(c(c(cn1)F)O)F,1.7792,60.07,-0.259,-0.024,0.235,0.07725,26.216,-521.919621,-521.912722,-521.911778,-521.950994,9
132812,c1c(c(c(cn1)F)F)F,0.1122,56.43,-0.2709,-0.0383,0.2327,0.06462,24.747,-545.934864,-545.928207,-545.927262,-545.966195,9
132813,c1cnc(c(c1O)F)O,0.5697,64.11,-0.2378,-0.011,0.2267,0.090195,27.436,-497.913682,-497.906609,-497.905664,-497.945076,9
132814,c1cnc(c(c1F)O)O,1.5016,64.15,-0.2256,-0.0124,0.2132,0.089833,27.781,-497.913627,-497.906449,-497.905504,-497.945087,9
132815,c1cnc(c(c1F)F)O,1.8818,60.56,-0.2448,-0.024,0.2208,0.07741,26.07,-521.929959,-521.923108,-521.922163,-521.961322,9
132816,c1cnc(c(c1O)O)F,2.0385,63.36,-0.2348,-0.0101,0.2247,0.089836,27.821,-497.914162,-497.906943,-497.905998,-497.945658,9
132817,c1cnc(c(c1O)F)F,2.5108,59.78,-0.259,-0.0213,0.2377,0.07751,26.058,-521.930235,-521.923387,-521.922443,-521.961578,9
132818,c1cnc(c(c1F)F)F,2.3612,56.23,-0.2681,-0.0351,0.233,0.064748,24.654,-545.946086,-545.939474,-545.93853,-545.977385,9
132819,c1nc(c(c(n1)O)F)O,1.359,60.24,-0.2509,-0.0213,0.2297,0.078882,26.087,-513.97418,-513.967305,-513.966361,-514.005535,9
132820,c1nc(c(c(n1)F)F)O,2.1707,56.01,-0.2681,-0.0357,0.2324,0.066123,24.737,-537.989085,-537.982437,-537.981493,-538.02038,9
132821,c1nc(c(c(n1)F)F)F,0.1807,51.88,-0.2888,-0.0481,0.2407,0.053355,23.408,-562.003002,-561.996572,-561.995628,-562.034248,9
132822,C#Cc1ccccc1F,1.4859,82.15,-0.2349,-0.0357,0.1992,0.101056,28.298,-407.553046,-407.545763,-407.544819,-407.584756,9
132823,c1ccc(c(c1)C#N)F,5.14,75.13,-0.2675,-0.0587,0.2088,0.091006,26.012,-423.657643,-423.650773,-423.649828,-423.689141,9
132824,C#Cc1c(cccn1)F,1.9293,78.38,-0.2449,-0.052,0.1929,0.089293,27.181,-423.596309,-423.589184,-423.58824,-423.627963,9
132825,c1cc(c(nc1)C#N)F,5.8897,71.19,-0.2792,-0.0759,0.2034,0.079092,25.028,-439.699047,-439.692306,-439.691361,-439.730498,9
132826,C#Cc1cnccc1F,0.8601,77.52,-0.2498,-0.0474,0.2024,0.089565,27.114,-423.600559,-423.593427,-423.592483,-423.632226,9
132827,c1cncc(c1F)C#N,3.9345,70.61,-0.288,-0.0714,0.2166,0.079383,24.922,-439.70341,-439.696664,-439.69572,-439.734884,9
132828,C#Cc1ccncc1F,1.8521,77.35,-0.2576,-0.0584,0.1992,0.089484,27.113,-423.597191,-423.590063,-423.589118,-423.62886,9
132829,c1cncc(c1C#N)F,2.6693,70.56,-0.2848,-0.0826,0.2021,0.079239,24.972,-439.699086,-439.692335,-439.691391,-439.730561,9
132830,C#Cc1c(cncn1)F,1.3149,73.24,-0.2654,-0.0739,0.1915,0.07765,26.108,-439.643601,-439.636591,-439.635647,-439.675258,9
132831,c1c(c(ncn1)C#N)F,3.3778,66.29,-0.288,-0.0992,0.1888,0.067263,24.081,-455.743373,-455.73672,-455.735776,-455.774836,9
132832,C#Cc1cccnc1F,2.8461,77.78,-0.246,-0.0524,0.1936,0.089602,27.055,-423.60756,-423.600465,-423.599521,-423.639195,9
132833,c1cc(c(nc1)F)C#N,4.8433,70.77,-0.2807,-0.0762,0.2044,0.079442,24.855,-439.71054,-439.703831,-439.702887,-439.741984,9
132834,C#Cc1c(nccn1)F,1.0334,74.64,-0.2574,-0.0737,0.1837,0.077565,26.074,-439.647772,-439.640809,-439.639865,-439.679386,9
132835,c1cnc(c(n1)C#N)F,4.6373,67.43,-0.2934,-0.0987,0.1947,0.06727,23.983,-455.748407,-455.741809,-455.740865,-455.779828,9
132836,C#Cc1cncnc1F,1.7909,72.8,-0.2626,-0.064,0.1987,0.078004,25.987,-439.657878,-439.650896,-439.649952,-439.68951,9
132837,c1c(c(ncn1)F)C#N,2.674,65.94,-0.2959,-0.0889,0.207,0.067747,23.851,-455.758965,-455.752353,-455.751409,-455.790413,9
132838,c1ccc(c(c1)C=O)F,4.1743,74.76,-0.2534,-0.0657,0.1877,0.101516,26.757,-444.729329,-444.722214,-444.72127,-444.761161,9
132839,c1cc(c(nc1)C=O)F,4.2773,70.42,-0.2554,-0.0776,0.1777,0.089745,25.79,-460.774774,-460.767782,-460.766838,-460.806574,9
132840,c1cncc(c1F)C=O,3.2381,69.46,-0.2609,-0.0794,0.1815,0.090036,25.73,-460.777766,-460.770756,-460.769812,-460.80958,9
132841,c1cncc(c1C=O)F,2.5198,69.79,-0.2664,-0.0876,0.1788,0.089743,25.742,-460.771356,-460.764337,-460.763393,-460.80323,9
132842,c1c(c(ncn1)C=O)F,1.6851,65.11,-0.2661,-0.0998,0.1664,0.077951,24.85,-476.819906,-476.812991,-476.812047,-476.85175,9
132843,c1cc(c(nc1)F)C=O,4.7799,70.11,-0.2615,-0.0789,0.1826,0.089961,25.606,-460.782785,-460.775821,-460.774877,-460.814596,9
132844,c1cnc(c(n1)C=O)F,3.8076,66.34,-0.2643,-0.0956,0.1687,0.077938,24.75,-476.824879,-476.818022,-476.817078,-476.856678,9
132845,c1c(c(ncn1)F)C=O,2.4949,64.87,-0.2724,-0.0912,0.1812,0.078354,24.597,-476.832233,-476.825361,-476.824416,-476.864049,9
132846,FC1=CNC(=N)C(=N)N1,4.4182,71.23,-0.1926,-0.02,0.1726,0.101613,29.732,-474.159723,-474.151865,-474.150921,-474.192385,9
132847,FC1=CNC(=N)C(=O)N1,3.8052,65.75,-0.2032,-0.0376,0.1656,0.090487,28.02,-494.076837,-494.06945,-494.068506,-494.108852,9
132848,FC1=COC(=N)C(=N)O1,2.9402,61.51,-0.2373,-0.0578,0.1796,0.07663,26.617,-513.902116,-513.894839,-513.893895,-513.9349,9
132849,FC1=COC(=N)C(=O)O1,4.0164,56.86,-0.2486,-0.0757,0.1729,0.064499,25.678,-533.801476,-533.794397,-533.793453,-533.833802,9
132850,FC1=COC(=O)C(=N)O1,3.6085,56.69,-0.2509,-0.074,0.177,0.064528,25.658,-533.801712,-533.794633,-533.793689,-533.834038,9
132851,c1c(oc(=O)c(=O)o1)F,3.7954,52.08,-0.2649,-0.0924,0.1724,0.052308,24.783,-553.699067,-553.692151,-553.691207,-553.731136,9
132852,Cc1cc(c[nH]c1=O)F,2.1971,72.97,-0.2118,-0.0421,0.1697,0.112937,29.308,-461.984852,-461.977114,-461.976169,-462.017136,9
132853,CC1=CC(F)=COC1=N,1.3182,74.39,-0.2122,-0.0507,0.1615,0.111998,29.485,-461.942855,-461.935088,-461.934144,-461.975172,9
132854,Cc1cc(coc1=O)F,2.8962,69.02,-0.2328,-0.063,0.1698,0.099744,28.504,-481.846475,-481.838826,-481.837882,-481.878773,9
132855,CC1=CNC(=N)C(F)=C1,3.5614,79.62,-0.1905,-0.0289,0.1615,0.125325,30.334,-442.082082,-442.074151,-442.073207,-442.114486,9
132856,CC1=CNC(=N)C(F)=N1,3.3087,75.48,-0.2055,-0.0472,0.1583,0.113499,29.398,-458.13784,-458.130079,-458.129134,-458.170142,9
132857,Cc1cc(c(=O)[nH]c1)F,5.0995,73.58,-0.2132,-0.0368,0.1764,0.11309,29.225,-461.983777,-461.976015,-461.975071,-462.016112,9
132858,Cc1c[nH]c(=O)c(n1)F,5.0304,69.65,-0.228,-0.0557,0.1723,0.101242,28.296,-478.037829,-478.030238,-478.029294,-478.070048,9
132859,CC1=COC(=N)C(F)=C1,4.1547,75.31,-0.2125,-0.0452,0.1673,0.112055,29.463,-461.942969,-461.935147,-461.934203,-461.97538,9
132860,CC1=COC(=N)C(F)=N1,3.7517,70.91,-0.2309,-0.0645,0.1664,0.100285,28.453,-477.998545,-477.990893,-477.989948,-478.030911,9
132861,Cc1cc(c(=O)oc1)F,5.2175,69.42,-0.2336,-0.0588,0.1748,0.099913,28.433,-481.846171,-481.838504,-481.83756,-481.878492,9
132862,Cc1coc(=O)c(n1)F,4.1628,65.35,-0.2509,-0.0798,0.1711,0.088097,27.476,-497.89895,-497.891458,-497.890513,-497.931178,9
132863,CC1=NC(F)=CNC1=N,3.5336,75.23,-0.2032,-0.0536,0.1496,0.112843,29.684,-458.128254,-458.120483,-458.119538,-458.160529,9
132864,Cc1c(=O)[nH]cc(n1)F,2.4054,69.77,-0.2242,-0.0643,0.1598,0.100888,28.404,-478.03562,-478.028021,-478.027077,-478.06788,9
132865,CC1=NC(F)=COC1=N,1.296,70.79,-0.2272,-0.0733,0.1539,0.099984,28.55,-477.994576,-477.986942,-477.985998,-478.026915,9
132866,Cc1c(=O)occ(n1)F,1.0888,65.76,-0.247,-0.0873,0.1597,0.087708,27.582,-497.895899,-497.888396,-497.887452,-497.928174,9
132867,c1c(c[nH]c(=O)c1N)F,1.3638,70.89,-0.191,-0.0259,0.1651,0.102372,29.151,-478.039748,-478.032352,-478.031408,-478.071374,9
132868,NC1=CC(F)=COC1=N,1.3101,72.38,-0.192,-0.0346,0.1574,0.101273,29.441,-477.99816,-477.990651,-477.989707,-478.029963,9
132869,c1c(coc(=O)c1N)F,3.0154,67.08,-0.2077,-0.0477,0.16,0.089123,28.378,-497.900601,-497.893259,-497.892314,-497.932294,9
132870,NC1=CNC(=N)C(F)=C1,4.3446,76.3,-0.1762,-0.0285,0.1477,0.114301,30.298,-458.125113,-458.117311,-458.116367,-458.157225,9
132871,NC1=CNC(=N)C(F)=N1,3.8652,72.82,-0.1834,-0.0472,0.1361,0.10244,29.431,-474.184704,-474.177023,-474.176079,-474.216819,9
132872,c1c(c[nH]c(=O)c1F)N,5.8291,70.49,-0.1949,-0.0357,0.1592,0.1021,29.184,-478.027708,-478.020098,-478.019154,-478.059692,9
132873,c1c(nc(c(=O)[nH]1)F)N,5.5458,67.12,-0.2017,-0.0546,0.1471,0.090322,28.249,-494.08612,-494.078687,-494.077743,-494.118009,9
132874,NC1=COC(=N)C(F)=C1,4.8282,71.99,-0.1974,-0.0436,0.1538,0.101105,29.332,-477.986745,-477.979087,-477.978142,-478.018853,9
132875,NC1=COC(=N)C(F)=N1,4.221,68.12,-0.2052,-0.0632,0.142,0.089347,28.398,-494.046033,-494.038515,-494.03757,-494.078139,9
132876,c1c(coc(=O)c1F)N,5.9114,66.33,-0.2142,-0.0571,0.1571,0.088973,28.297,-497.890137,-497.882649,-497.881705,-497.922112,9
132877,c1c(nc(c(=O)o1)F)N,4.9776,62.84,-0.2207,-0.0779,0.1428,0.07715,27.425,-513.946974,-513.939633,-513.938689,-513.978909,9
132878,NC1=NC(F)=CNC1=N,2.5335,72.07,-0.1855,-0.0278,0.1578,0.102199,29.752,-474.195248,-474.187467,-474.186522,-474.227546,9
132879,c1c(nc(c(=O)[nH]1)N)F,0.8024,66.72,-0.2015,-0.0389,0.1625,0.090246,28.483,-494.101345,-494.093729,-494.092785,-494.133688,9
132880,NC1=NC(F)=COC1=N,1.4572,67.71,-0.2062,-0.049,0.1572,0.089499,28.501,-494.061446,-494.05391,-494.052966,-494.09353,9
132881,c1c(nc(c(=O)o1)N)F,1.6235,62.73,-0.2212,-0.0633,0.1579,0.077275,27.523,-513.96159,-513.954194,-513.95325,-513.993574,9
132882,OC1=CNC(=N)C(F)=C1,3.8942,71.29,-0.1839,-0.0332,0.1507,0.101633,29.387,-478.002453,-477.994869,-477.993925,-478.034368,9
132883,[O-]C1=CC(F)=CNC1=[NH2+],6.2923,73.22,-0.1803,-0.0319,0.1484,0.10167,29.327,-478.013914,-478.006452,-478.005508,-478.045582,9
132884,FC1=CNC(=N)C(F)=C1,1.9974,67.19,-0.1975,-0.0428,0.1547,0.089527,27.416,-502.026424,-502.01933,-502.018386,-502.058063,9
132885,OC1=CNC(=N)C(F)=N1,1.9814,68.05,-0.1945,-0.0559,0.1386,0.090165,28.102,-494.065496,-494.058191,-494.057247,-494.097241,9
132886,FC1=CNC(=N)C(F)=N1,2.5858,63.28,-0.2125,-0.0635,0.149,0.077885,26.274,-518.084951,-518.07806,-518.077116,-518.116497,9
132887,c1c(c[nH]c(=O)c1F)O,5.5089,65.68,-0.2058,-0.0408,0.1651,0.089516,28.156,-497.904759,-497.897407,-497.896463,-497.936514,9
132888,c1c(c[nH]c(=O)c1F)F,3.601,61.72,-0.2211,-0.0508,0.1703,0.077335,26.247,-521.928256,-521.921362,-521.920418,-521.95977,9
132889,c1c(nc(c(=O)[nH]1)F)O,3.6781,62.45,-0.2156,-0.0637,0.1519,0.078076,26.847,-513.966795,-513.959726,-513.958782,-513.998376,9
132890,OC1=CC(F)=COC1=N,1.274,67.21,-0.2103,-0.0471,0.1633,0.089333,27.384,-497.878177,-497.871142,-497.870198,-497.909664,9
132891,FC1=COC(=N)C(F)=C1,2.4386,63.41,-0.2213,-0.0592,0.1621,0.076241,26.487,-521.885804,-521.878806,-521.877861,-521.917517,9
132892,OC1=NC(F)=COC1=N,1.0926,63.28,-0.2228,-0.0645,0.1583,0.077509,26.504,-513.929235,-513.922253,-513.921309,-513.960942,9
132893,FC1=COC(=N)C(F)=N1,2.8718,59.23,-0.239,-0.0811,0.158,0.064693,25.265,-537.944133,-537.93735,-537.936406,-537.975769,9
132894,c1c(coc(=O)c1F)F,3.4281,57.98,-0.2427,-0.0734,0.1693,0.064134,25.418,-541.788499,-541.781686,-541.780742,-541.820062,9
132895,c1c(nc(c(=O)o1)O)F,2.2883,58.17,-0.2412,-0.0793,0.1618,0.065334,25.518,-533.829964,-533.823157,-533.822213,-533.861494,9
132896,c1c(nc(c(=O)o1)F)F,2.4811,54.1,-0.2596,-0.0969,0.1627,0.052515,24.265,-557.843993,-557.837385,-557.836441,-557.875469,9
132897,CC1=CC(=N)OC=C1F,2.2807,74.74,-0.2119,-0.0496,0.1623,0.111906,29.566,-461.943003,-461.93515,-461.934206,-461.975482,9
132898,Cc1cc(=O)[nH]cc1F,3.0181,72.72,-0.213,-0.0417,0.1713,0.112914,29.353,-461.984459,-461.976692,-461.975748,-462.016801,9
132899,Cc1cc(=O)occ1F,3.8522,68.85,-0.2347,-0.0622,0.1725,0.099732,28.537,-481.847358,-481.839674,-481.83873,-481.87974,9
132900,CC1=CNC(=N)N=C1F,4.4649,74.09,-0.2109,-0.0445,0.1664,0.113894,29.085,-458.149446,-458.141674,-458.14073,-458.18191,9
132901,Cc1c[nH]c(=O)cc1F,4.3368,72.87,-0.2181,-0.0357,0.1823,0.113168,29.167,-461.991394,-461.983667,-461.982723,-462.023676,9
132902,Cc1c[nH]c(=O)nc1F,6.2379,68.06,-0.2407,-0.053,0.1877,0.101605,27.995,-478.051931,-478.044345,-478.043401,-478.084277,9
132903,CC1=COC(=N)C=C1F,3.5028,74.64,-0.2145,-0.0439,0.1705,0.112118,29.446,-461.949948,-461.94213,-461.941186,-461.982356,9
132904,CC1=COC(=N)N=C1F,4.2025,69.45,-0.2366,-0.0625,0.1741,0.100713,28.175,-478.010607,-478.002925,-478.001981,-478.043219,9
132905,Cc1coc(=O)cc1F,4.3362,68.76,-0.239,-0.0557,0.1833,0.099983,28.403,-481.855081,-481.84743,-481.846485,-481.887393,9
132906,Cc1coc(=O)nc1F,5.7408,63.93,-0.2655,-0.0733,0.1922,0.088289,27.323,-497.914967,-497.907422,-497.906477,-497.947446,9
132907,CC1=NC(=N)NC=C1F,2.9784,74.29,-0.2038,-0.0524,0.1514,0.113061,29.619,-458.13315,-458.125223,-458.124278,-458.165861,9
132908,CC1=NC(=N)OC=C1F,3.6243,70.43,-0.2319,-0.0694,0.1625,0.099652,28.778,-477.992862,-477.985028,-477.984084,-478.025729,9
132909,Cc1c(c[nH]c(=O)n1)F,4.6055,68.54,-0.2329,-0.0609,0.1721,0.100805,28.474,-478.035777,-478.028058,-478.027114,-478.068351,9
132910,Cc1c(coc(=O)n1)F,4.5786,64.66,-0.2576,-0.0817,0.176,0.087445,27.802,-497.898207,-497.890513,-497.889569,-497.930996,9
132911,NC1=CC(=N)OC=C1F,3.6915,71.87,-0.1982,-0.0328,0.1654,0.101159,29.642,-477.996795,-477.989165,-477.98822,-478.02877,9
132912,c1c(c(c[nH]c1=O)F)N,3.9605,69.72,-0.2051,-0.0252,0.1799,0.10216,29.437,-478.03865,-478.031118,-478.030173,-478.070436,9
132913,c1c(c(coc1=O)F)N,5.4396,65.97,-0.2223,-0.0415,0.1809,0.088919,28.758,-497.903955,-497.89641,-497.895466,-497.935884,9
132914,NC1=CNC(=N)N=C1F,4.9117,71.24,-0.191,-0.0446,0.1463,0.10257,29.242,-474.190983,-474.183156,-474.182212,-474.223638,9
132915,c1c(c(c[nH]c1=O)N)F,4.9391,69.88,-0.1964,-0.0349,0.1615,0.102077,29.218,-478.034075,-478.026438,-478.025494,-478.06613,9
132916,c1c(c(nc(=O)[nH]1)F)N,6.6873,65.42,-0.2129,-0.0521,0.1608,0.090493,28.059,-494.094485,-494.086994,-494.086049,-494.126594,9
132917,NC1=COC(=N)C=C1F,4.1701,71.43,-0.1973,-0.0417,0.1556,0.101064,29.438,-477.992553,-477.984843,-477.983899,-478.024725,9
132918,NC1=COC(=N)N=C1F,4.9808,66.59,-0.2143,-0.0607,0.1536,0.08957,28.22,-494.052483,-494.044886,-494.043942,-494.084906,9
132919,c1c(c(coc1=O)N)F,5.1149,65.78,-0.2154,-0.0539,0.1615,0.088947,28.369,-497.897672,-497.890148,-497.889204,-497.929711,9
132920,c1c(c(nc(=O)o1)F)N,6.4546,61.24,-0.2333,-0.0713,0.162,0.07723,27.3,-513.957303,-513.949894,-513.94895,-513.989483,9
132921,NC1=NC(=[NH2+])[N-]C=C1F,2.358,69.53,-0.2084,-0.0124,0.196,0.102817,29.838,-474.223618,-474.215958,-474.215014,-474.255394,9
132922,NC1=NC(=N)OC=C1F,4.6408,67.11,-0.2193,-0.0443,0.175,0.088849,28.962,-494.058507,-494.050512,-494.049568,-494.091924,9
132923,c1c(c(nc(=O)[nH]1)N)F,5.026,65.28,-0.225,-0.0369,0.188,0.090166,28.628,-494.100678,-494.092991,-494.092047,-494.132947,9
132924,c1c(c(nc(=O)o1)N)F,5.8991,61.44,-0.2488,-0.0541,0.1947,0.077121,27.735,-513.965865,-513.958342,-513.957398,-513.998063,9
132925,[O-]C1=CC(=[NH2+])NC=C1F,7.6977,69.37,-0.2148,-0.0128,0.202,0.102087,29.468,-478.019446,-478.01178,-478.010836,-478.051421,9
132926,FC1=CNC(=N)C=C1F,1.3336,66.94,-0.1998,-0.0417,0.158,0.089488,27.424,-502.024588,-502.017443,-502.016499,-502.056313,9
132927,FC1=CNC(=N)N=C1F,3.3868,62.31,-0.2187,-0.059,0.1597,0.077993,26.207,-518.086564,-518.079584,-518.078639,-518.118327,9
132928,c1c(c(c[nH]c1=O)O)F,4.8923,65.28,-0.2099,-0.0394,0.1704,0.089376,28.223,-497.907042,-497.899623,-497.898679,-497.9389,9
132929,c1c(c(c[nH]c1=O)F)F,2.9973,61.28,-0.2263,-0.0496,0.1767,0.077315,26.251,-521.930065,-521.923142,-521.922197,-521.961628,9
132930,FC1=COC(=N)C=C1F,1.9222,62.98,-0.2241,-0.0574,0.1667,0.076258,26.508,-521.887261,-521.88022,-521.879276,-521.919038,9
132931,FC1=COC(=N)N=C1F,2.4047,58.1,-0.2461,-0.0775,0.1685,0.064845,25.243,-537.945836,-537.938948,-537.938004,-537.977801,9
132932,c1c(c(coc1=O)F)F,2.5454,57.55,-0.2487,-0.0702,0.1785,0.064157,25.43,-541.791814,-541.784967,-541.784022,-541.823438,9
132933,c1c(c(nc(=O)o1)F)F,4.0411,53.04,-0.2747,-0.0892,0.1855,0.052453,24.359,-557.84977,-557.843043,-557.842099,-557.881536,9
132934,FC1=CNC(=N)NC1=O,2.9325,65.53,-0.2254,-0.0409,0.1845,0.090853,27.675,-494.087322,-494.080019,-494.079075,-494.119272,9
132935,FC1=CNC(=O)NC1=N,3.6253,65.33,-0.2328,-0.0367,0.1961,0.091292,27.364,-494.09778,-494.090573,-494.089629,-494.129604,9
132936,c1c(c(=O)[nH]c(=O)[nH]1)F,3.7995,59.94,-0.2473,-0.0484,0.199,0.079008,26.3,-513.996136,-513.989108,-513.988164,-514.02785,9
132937,FC1=COC(=N)NC1=N,2.7179,66.45,-0.2473,-0.0429,0.2044,0.090385,27.359,-494.055698,-494.048448,-494.047504,-494.087757,9
132938,FC1=COC(=N)NC1=O,2.9779,60.95,-0.2543,-0.0549,0.1993,0.078017,26.385,-513.95313,-513.946025,-513.945081,-513.98509,9
132939,FC1=COC(=N)OC1=O,1.97,57.33,-0.2698,-0.0739,0.1959,0.064744,25.502,-533.816573,-533.809503,-533.808559,-533.848898,9
132940,FC1=COC(=O)NC1=N,2.5308,60.96,-0.261,-0.0509,0.2102,0.0785,26.075,-513.961887,-513.954899,-513.953955,-513.993652,9
132941,FC1=COC(=O)OC1=N,1.7701,57.6,-0.2715,-0.0634,0.2082,0.064976,25.323,-533.823149,-533.816177,-533.815233,-533.855146,9
132942,CC1=CNC=C(F)C1=N,5.4365,77.9,-0.1923,-0.0059,0.1864,0.125348,30.7,-442.072522,-442.064517,-442.063573,-442.104824,9
132943,Cc1c[nH]cc(c1=O)F,6.7422,72.34,-0.2151,-0.0186,0.1965,0.112988,29.693,-461.969004,-461.961111,-461.960167,-462.001371,9
132944,CC1=COC=C(F)C1=N,2.5355,72.71,-0.2233,-0.0297,0.1936,0.112926,29.099,-461.936616,-461.928947,-461.928003,-461.96876,9
132945,Cc1cocc(c1=O)F,4.0496,67.45,-0.247,-0.0446,0.2024,0.100331,28.33,-481.830498,-481.82284,-481.821896,-481.862789,9
132946,NC1=CNC=C(F)C1=N,5.0585,76.1,-0.1757,-0.005,0.1708,0.114493,30.564,-458.123671,-458.115909,-458.114965,-458.155533,9
132947,c1c(c(=O)c(c[nH]1)F)N,6.5291,70.54,-0.1935,-0.0182,0.1753,0.102314,29.398,-478.020198,-478.012652,-478.011708,-478.051943,9
132948,NC1=COC=C(F)C1=N,2.3115,70.84,-0.2022,-0.029,0.1732,0.102069,28.961,-477.986863,-477.97945,-477.978505,-478.018552,9
132949,c1c(c(=O)c(co1)F)N,3.9596,65.63,-0.2184,-0.0442,0.1742,0.089597,28.083,-497.880789,-497.873464,-497.87252,-497.912474,9
132950,OC1=CNC=C(F)C1=N,6.5835,71.42,-0.1855,-0.0074,0.1782,0.101597,29.698,-477.989354,-477.981602,-477.980657,-478.021402,9
132951,FC1=CNC=C(F)C1=N,6.3056,67.36,-0.2002,-0.017,0.1831,0.089505,27.8,-502.014824,-502.007532,-502.006588,-502.046592,9
132952,FC1=COC=C(F)C1=N,3.4611,62.47,-0.2325,-0.0424,0.1901,0.077146,26.083,-521.876608,-521.869712,-521.868768,-521.908152,9
132953,c1c(c(=O)c(co1)F)F,4.5851,57.1,-0.2571,-0.0587,0.1984,0.064657,25.252,-541.769498,-541.762679,-541.761735,-541.801047,9
132954,CN1C(=N)C=CN=C1F,0.7118,71.76,-0.2214,-0.0349,0.1865,0.114395,28.218,-458.140507,-458.132963,-458.132019,-458.172754,9
132955,CN1C(=N)C=NC=C1F,1.3588,73.88,-0.2081,-0.0493,0.1589,0.113614,28.639,-458.118799,-458.111151,-458.110207,-458.151115,9
132956,CN1C(=N)N=CN=C1F,1.5718,67.16,-0.2423,-0.0519,0.1904,0.102776,27.124,-474.198929,-474.191484,-474.190539,-474.231266,9
132957,Cn1c(=O)cccc1F,2.8809,72.11,-0.2162,-0.0362,0.18,0.112976,28.699,-461.982751,-461.975011,-461.974067,-462.015464,9
132958,Cn1c(=O)ccnc1F,0.9976,66.58,-0.2474,-0.0465,0.2009,0.101871,27.34,-478.04529,-478.037807,-478.036863,-478.077639,9
132959,Cn1c(=O)cncc1F,2.9612,68.56,-0.2308,-0.0604,0.1704,0.101074,27.738,-478.023085,-478.015434,-478.01449,-478.055925,9
132960,Cn1c(=O)ncnc1F,3.1895,61.97,-0.2754,-0.0641,0.2113,0.089968,26.338,-494.100111,-494.092586,-494.091642,-494.133488,9
132961,CN1C(F)=CC=NC1=N,2.8952,73.11,-0.2122,-0.0426,0.1696,0.113886,28.48,-458.13177,-458.124132,-458.123187,-458.164184,9
132962,Cn1c(ccnc1=O)F,4.5704,67.69,-0.2399,-0.0538,0.186,0.101131,27.642,-478.034708,-478.027004,-478.02606,-478.068087,9
132963,Cn1cc(ccc1=O)F,2.5872,72.39,-0.2118,-0.0455,0.1663,0.112902,28.827,-461.974365,-461.96663,-461.965686,-462.006915,9
132964,CN1C=C(F)C=NC1=N,2.9258,73.9,-0.2049,-0.0573,0.1476,0.113539,28.746,-458.119551,-458.11187,-458.110926,-458.151941,9
132965,Cn1cc(cnc1=O)F,4.6923,68.31,-0.2319,-0.0658,0.166,0.101088,27.804,-478.022436,-478.014847,-478.013903,-478.054892,9
132966,CN1C=C(F)N=CC1=N,2.0864,74.48,-0.2016,-0.0617,0.1399,0.113359,28.783,-458.118374,-458.110723,-458.109779,-458.150662,9
132967,Cn1cc(ncc1=O)F,3.5031,68.86,-0.2249,-0.0702,0.1547,0.101031,27.799,-478.02283,-478.015234,-478.01429,-478.0554,9
132968,CN1C=CC(=N)C(F)=C1,6.0683,80.44,-0.1916,-0.0089,0.1827,0.12539,29.835,-442.061135,-442.053137,-442.052193,-442.093979,9
132969,Cn1ccc(=O)c(c1)F,7.4726,73.89,-0.215,-0.0203,0.1948,0.112964,28.942,-461.957632,-461.949706,-461.948762,-461.990763,9
132970,CN1C=NC(=N)C(F)=C1,6.7645,75.72,-0.209,-0.0189,0.1901,0.11369,28.782,-458.116957,-458.109103,-458.108159,-458.149771,9
132971,Cn1cc(c(=O)nc1)F,8.1413,69.09,-0.2358,-0.0308,0.205,0.101344,27.864,-478.014024,-478.006314,-478.005369,-478.04675,9
132972,CN1C=CC(=N)N=C1F,5.8623,74.02,-0.214,-0.0188,0.1952,0.113644,28.669,-458.132002,-458.124014,-458.12307,-458.166301,9
132973,Cn1ccc(=O)cc1F,6.391,72.74,-0.22,-0.0149,0.2051,0.112941,28.878,-461.964885,-461.957031,-461.956087,-461.997744,9
132974,Cn1ccc(=O)nc1F,7.5185,67.68,-0.2418,-0.0307,0.211,0.101371,27.725,-478.029557,-478.021823,-478.020879,-478.062604,9
132975,CN1C=NC(=N)C=C1F,5.8255,74.61,-0.2107,-0.0206,0.1901,0.113669,28.717,-458.123564,-458.11573,-458.114786,-458.156308,9
132976,CN1C=NC(=N)N=C1F,6.5432,69.37,-0.2354,-0.0359,0.1995,0.102023,27.57,-474.18525,-474.177523,-474.176579,-474.218217,9
132977,Cn1cnc(=O)cc1F,7.0955,68.14,-0.2379,-0.028,0.2099,0.101313,27.776,-478.02153,-478.013869,-478.012925,-478.054131,9
132978,Cn1cnc(=O)nc1F,7.9801,63.11,-0.26,-0.046,0.214,0.089655,26.665,-494.084573,-494.077001,-494.076057,-494.117487,9
132979,Cn1ccc(cc1=O)F,4.0026,71.91,-0.2203,-0.0349,0.1855,0.113034,28.757,-461.983534,-461.97582,-461.974876,-462.016067,9
132980,CN1C=CC(F)=NC1=N,4.2733,72.86,-0.215,-0.0434,0.1716,0.114033,28.47,-458.141709,-458.13413,-458.133186,-458.173962,9
132981,Cn1ccc(nc1=O)F,6.0029,67.39,-0.2442,-0.052,0.1922,0.101572,27.529,-478.044344,-478.036843,-478.035899,-478.076684,9
132982,CN1C=NC(F)=CC1=N,1.9574,72.24,-0.2188,-0.0389,0.1799,0.114369,28.234,-458.140846,-458.133366,-458.132422,-458.172895,9
132983,Cn1cnc(cc1=O)F,3.1347,67.0,-0.2463,-0.0472,0.1991,0.101828,27.382,-478.045511,-478.038044,-478.0371,-478.077785,9
132984,CN1C=NC(F)=NC1=N,3.7669,67.37,-0.2424,-0.0552,0.1872,0.10287,27.043,-474.203778,-474.196435,-474.195491,-474.235858,9
132985,Cn1cnc(nc1=O)F,5.2499,62.19,-0.2772,-0.0646,0.2126,0.090266,26.215,-494.104884,-494.097572,-494.096628,-494.137133,9
132986,CN1C=CC=C(F)C1=N,3.1504,77.58,-0.1919,-0.0271,0.1648,0.125616,29.641,-442.074335,-442.066612,-442.065668,-442.106494,9
132987,Cn1cccc(c1=O)F,4.7089,72.24,-0.2137,-0.0352,0.1785,0.113125,28.725,-461.976537,-461.968821,-461.967877,-462.008999,9
132988,CN1C=CN=C(F)C1=N,3.4365,73.22,-0.2079,-0.0455,0.1624,0.11393,28.577,-458.128442,-458.120858,-458.119914,-458.160609,9
132989,Cn1ccnc(c1=O)F,5.0993,67.98,-0.2299,-0.0545,0.1754,0.101399,27.683,-478.028731,-478.021138,-478.020194,-478.061286,9
132990,CN1C=NC=C(F)C1=N,1.7996,72.39,-0.2173,-0.037,0.1802,0.114308,28.376,-458.129785,-458.122235,-458.121291,-458.161851,9
132991,Cn1cncc(c1=O)F,3.3731,67.34,-0.2404,-0.0462,0.1941,0.101738,27.531,-478.030373,-478.022831,-478.021886,-478.062667,9
132992,CN=c1cc([nH]cn1)F,4.6849,76.15,-0.2062,-0.0214,0.1848,0.112641,29.555,-458.120667,-458.112497,-458.111553,-458.153911,9
132993,CN=C1C=C(F)OC=N1,1.8932,71.43,-0.232,-0.0384,0.1937,0.100475,27.857,-477.991431,-477.983731,-477.982787,-478.024152,9
132994,CN=C1C=CNC(F)=C1,4.7225,79.96,-0.1926,-0.0129,0.1796,0.124325,30.621,-442.062481,-442.054248,-442.053304,-442.095423,9
132995,CN=c1cc[nH]c(n1)F,4.7606,75.54,-0.2102,-0.0175,0.1927,0.113011,29.339,-458.130408,-458.122336,-458.121392,-458.163595,9
132996,CN=c1ccoc(c1)F,2.5886,74.99,-0.2195,-0.0319,0.1876,0.112067,28.863,-461.930506,-461.922599,-461.921654,-461.96367300000003,9
132997,CN=C1C=COC(F)=N1,2.2569,70.82,-0.2379,-0.0324,0.2055,0.10074,27.667,-477.997669,-477.990011,-477.989067,-478.030432,9
132998,CN=C1N=CNC(F)=N1,5.7684,71.03,-0.2295,-0.0375,0.192,0.101121,28.304,-474.181956,-474.174007,-474.173063,-474.215259,9
132999,CN=c1ncoc(n1)F,3.4326,66.49,-0.2568,-0.0525,0.2043,0.08883,26.735,-494.051715,-494.044188,-494.043244,-494.084432,9
133000,CN=c1cc[nH]cc1F,5.748,80.74,-0.189,-0.0094,0.1796,0.124804,30.438,-442.056002,-442.047904,-442.04696,-442.088641,9
133001,CN=c1ccocc1F,3.2387,75.46,-0.2183,-0.0328,0.1854,0.112231,28.921,-461.920025,-461.912158,-461.911214,-461.952815,9
133002,CN=C1N=CNC=C1F,5.7171,76.8,-0.204,-0.0162,0.1879,0.113005,29.42,-458.114362,-458.106257,-458.105313,-458.147574,9
133003,CN=C1N=COC=C1F,2.7915,71.75,-0.2325,-0.0356,0.1969,0.100573,27.942,-477.980934,-477.973194,-477.97225,-478.013702,9
133004,CN=C1NC(F)=CC=C1,2.0828,79.95,-0.1936,-0.0256,0.1679,0.124657,30.073,-442.071367,-442.063475,-442.062531,-442.103769,9
133005,CN=C1NC(F)=CC=N1,2.6,76.17,-0.2066,-0.0454,0.1611,0.113019,28.987,-458.127749,-458.119788,-458.118843,-458.160849,9
133006,CN=C1NC(F)=CN=C1,0.9792,76.87,-0.2059,-0.0545,0.1514,0.112872,29.098,-458.11307,-458.105163,-458.104219,-458.145831,9
133007,CN=C1NC(F)=NC=C1,1.5742,74.09,-0.2195,-0.0348,0.1847,0.113497,28.671,-458.134704,-458.126997,-458.126053,-458.167115,9
133008,CN=C1NC(F)=NC=N1,1.0503,70.04,-0.2347,-0.0546,0.1802,0.102019,27.54,-474.194593,-474.186908,-474.185964,-474.227367,9
133009,CN=c1cccc(o1)F,1.9548,76.14,-0.2106,-0.0427,0.1678,0.111689,29.088,-461.941909,-461.93394,-461.932996,-461.975008,9
133010,CN=C1OC(F)=CC=N1,3.0452,71.7,-0.233,-0.062,0.1711,0.099569,28.313,-477.99273,-477.984791,-477.983847,-478.026064,9
133011,CN=C1OC(F)=CN=C1,1.2651,72.04,-0.229,-0.0667,0.1623,0.099831,28.087,-477.982934,-477.975048,-477.974104,-478.016272,9
133012,CN=c1ccnc(o1)F,0.5329,70.51,-0.237,-0.0532,0.1838,0.100323,27.84,-478.003973,-477.996114,-477.99517,-478.037507,9
133013,CN=C1OC(F)=NC=N1,1.472,65.9,-0.2619,-0.0727,0.1892,0.088283,27.019,-494.057554,-494.049705,-494.04876,-494.091839,9
133014,CN=C1NC=C(F)C=N1,2.6837,76.59,-0.1989,-0.0597,0.1392,0.112852,29.2,-458.114285,-458.10624,-458.105296,-458.147559,9
133015,CN=c1cnc(c[nH]1)F,1.8989,77.24,-0.1986,-0.0665,0.1321,0.112902,29.113,-458.111497,-458.103593,-458.102648,-458.144293,9
133016,CN=C1OC=C(F)C=C1,1.2879,76.06,-0.2098,-0.054,0.1558,0.111554,29.26,-461.929144,-461.921174,-461.920229,-461.962092,9
133017,CN=C1OC=C(F)C=N1,3.1073,71.67,-0.2291,-0.0757,0.1534,0.099453,28.409,-477.974471,-477.966567,-477.965623,-478.007677,9
133018,CN=C1OC=C(F)N=C1,1.9778,72.1,-0.226,-0.0784,0.1477,0.099768,28.166,-477.978019,-477.970182,-477.969237,-478.011079,9
133019,CN=C1NC=CC(F)=N1,4.0071,75.33,-0.2077,-0.0454,0.1623,0.11344,28.853,-458.13742,-458.129512,-458.128568,-458.170483,9
133020,CN=c1cc(nc[nH]1)F,3.7721,74.57,-0.2149,-0.0411,0.1738,0.113489,28.64,-458.132516,-458.124799,-458.123855,-458.16495,9
133021,CN=C1NC=NC(F)=N1,3.3946,69.69,-0.233,-0.0572,0.1758,0.102312,27.347,-474.198404,-474.190768,-474.189824,-474.231203,9
133022,CN=C1OC=CC(F)=C1,2.7267,75.58,-0.2122,-0.0444,0.1678,0.111583,29.234,-461.937917,-461.929903,-461.928959,-461.971074,9
133023,CN=C1OC=CC(F)=N1,4.5782,70.53,-0.2359,-0.0622,0.1737,0.09985,28.189,-477.997011,-477.989112,-477.988168,-478.030384,9
133024,CN=c1cc(nco1)F,1.8287,70.68,-0.2327,-0.058,0.1747,0.100181,27.967,-478.000826,-477.992942,-477.991998,-478.034288,9
133025,CN=C1OC=NC(F)=N1,3.6441,66.05,-0.2581,-0.0743,0.1838,0.088517,26.965,-494.058377,-494.0506,-494.049656,-494.092033,9
133026,CN=c1c(ccc[nH]1)F,4.2181,80.19,-0.1913,-0.0262,0.1651,0.124867,30.029,-442.065564,-442.057658,-442.056714,-442.097955,9
133027,CN=c1c(ncc[nH]1)F,2.9883,76.47,-0.2023,-0.0478,0.1545,0.113183,29.082,-458.119719,-458.111802,-458.110857,-458.152586,9
133028,CN=c1c(cnc[nH]1)F,3.5852,74.99,-0.2146,-0.0366,0.178,0.113467,28.755,-458.119798,-458.11204,-458.111096,-458.152197,9
133029,CN=C1OC=CC=C1F,3.3367,76.01,-0.2103,-0.0442,0.1661,0.111761,29.115,-461.932101,-461.924108,-461.923164,-461.965193,9
133030,CN=C1OC=CN=C1F,3.3991,71.03,-0.2312,-0.0629,0.1684,0.100108,28.029,-477.985836,-477.97797,-477.977026,-478.019134,9
133031,CN=C1OC=NC=C1F,1.8798,70.97,-0.2335,-0.0558,0.1777,0.100151,28.027,-477.988124,-477.980152,-477.979208,-478.022209,9
133032,CCc1ccc(cc1)F,1.5845,82.39,-0.233,-0.0069,0.226,0.148219,30.907,-409.993025,-409.984891,-409.983947,-410.02645,9
133033,CCc1ccc(nc1)F,3.3278,77.91,-0.2487,-0.0292,0.2195,0.136823,29.693,-426.048525,-426.040566,-426.039621,-426.081821,9
133034,CCc1cnc(cn1)F,1.8129,74.46,-0.2614,-0.0555,0.206,0.124877,28.795,-442.093558,-442.085728,-442.084784,-442.126783,9
133035,CCc1cnc(nc1)F,4.0485,73.17,-0.2632,-0.05,0.2132,0.125287,28.544,-442.101657,-442.093839,-442.092895,-442.134966,9
133036,CCc1ccc(cn1)F,1.7605,78.49,-0.2474,-0.0298,0.2176,0.136582,29.863,-426.04129,-426.033301,-426.032357,-426.074655,9
133037,CCc1ncc(cn1)F,0.3266,74.04,-0.2519,-0.048,0.2038,0.124792,28.911,-442.090868,-442.08296,-442.082016,-442.124506,9
133038,CCc1cnc(cn1)F,1.8129,74.46,-0.2614,-0.0555,0.206,0.124877,28.795,-442.093558,-442.085728,-442.084784,-442.126783,9
133039,CNc1ccc(cc1)F,2.9564,80.99,-0.1915,-0.0016,0.1899,0.1369,30.861,-426.035368,-426.02733,-426.026385,-426.06795,9
133040,CNc1ccc(nc1)F,4.5182,76.71,-0.2048,-0.0234,0.1814,0.125496,29.65,-442.090162,-442.082308,-442.081364,-442.122651,9
133041,CNc1cnc(cn1)F,3.562,73.74,-0.2131,-0.0453,0.1678,0.113483,28.813,-458.142539,-458.134691,-458.133747,-458.175262,9
133042,CNc1cnc(nc1)F,5.3988,72.22,-0.2186,-0.0441,0.1745,0.113827,28.545,-458.143059,-458.135321,-458.134377,-458.175583,9
133043,CNc1ccc(cn1)F,2.7811,77.46,-0.201,-0.0205,0.1804,0.125269,29.82,-442.09097,-442.082994,-442.08205,-442.123704,9
133044,CNc1ncc(cn1)F,1.5605,73.22,-0.2136,-0.0375,0.1761,0.113493,28.92,-458.147281,-458.139223,-458.138279,-458.180586,9
133045,CNc1cnc(cn1)F,3.562,73.74,-0.2131,-0.0453,0.1678,0.113483,28.813,-458.142539,-458.134691,-458.133747,-458.175262,9
133046,COc1ccc(cc1)F,2.1461,76.01,-0.2142,-0.0083,0.2058,0.124565,29.319,-445.909974,-445.902275,-445.901331,-445.942398,9
133047,COc1ccc(nc1)F,3.0631,71.69,-0.2298,-0.0304,0.1994,0.11317,28.098,-461.964106,-461.956592,-461.955648,-461.99644,9
133048,COc1cnc(cn1)F,2.5038,68.4,-0.24,-0.0543,0.1857,0.101282,27.158,-478.017874,-478.010433,-478.009488,-478.050188,9
133049,COc1cnc(nc1)F,4.4528,67.18,-0.2464,-0.052,0.1944,0.101549,26.972,-478.015565,-478.008188,-478.007244,-478.047886,9
133050,COc1ccc(cn1)F,0.9347,72.17,-0.2269,-0.0287,0.1982,0.113091,28.203,-461.967614,-461.960031,-461.959087,-461.999946,9
133051,COc1ncc(cn1)F,1.4192,67.75,-0.2466,-0.0498,0.1967,0.101448,27.123,-478.017535,-478.010104,-478.00916,-478.049787,9
133052,COc1cnc(cn1)F,2.5038,68.4,-0.24,-0.0543,0.1857,0.101282,27.158,-478.017874,-478.010433,-478.009488,-478.050188,9
133053,c1cc(ccc1CO)F,2.691,75.09,-0.2319,-0.0057,0.2262,0.124605,29.695,-445.912031,-445.904088,-445.903144,-445.945277,9
133054,c1cc(ncc1CO)F,4.5735,70.62,-0.2468,-0.028,0.2188,0.113178,28.511,-461.966619,-461.958813,-461.957869,-461.999972,9
133055,c1c(ncc(n1)F)CO,2.9916,67.01,-0.2592,-0.054,0.2052,0.101156,27.677,-478.012436,-478.004761,-478.003817,-478.045427,9
133056,c1c(cnc(n1)F)CO,5.022,65.94,-0.2622,-0.0491,0.2132,0.101656,27.321,-478.019753,-478.012121,-478.011177,-478.053023,9
133057,c1cc(ncc1F)CO,1.8002,70.94,-0.2448,-0.0281,0.2167,0.112897,28.733,-461.961221,-461.953393,-461.952449,-461.994286,9
133058,c1c(cnc(n1)CO)F,2.6139,66.89,-0.2584,-0.0624,0.1959,0.101268,27.476,-478.013354,-478.00582,-478.004876,-478.046134,9
133059,c1c(ncc(n1)F)CO,2.9916,67.01,-0.2592,-0.054,0.2052,0.101156,27.677,-478.012436,-478.004761,-478.003817,-478.045427,9
133060,CCc1cccc(c1)F,1.4938,82.31,-0.2377,-0.006,0.2317,0.148276,30.906,-409.993587,-409.985478,-409.984534,-410.026934,9
133061,CCc1cccc(n1)F,2.6817,78.27,-0.25,-0.0279,0.222,0.136765,29.756,-426.052093,-426.04416,-426.043216,-426.085316,9
133062,CCc1ccnc(c1)F,3.5134,77.56,-0.255,-0.0267,0.2283,0.136805,29.689,-426.049873,-426.041884,-426.04094,-426.083675,9
133063,CCc1ccnc(n1)F,3.6673,73.29,-0.2631,-0.0476,0.2156,0.125269,28.561,-442.106343,-442.098548,-442.097603,-442.139623,9
133064,CCc1cc(cnc1)F,2.3535,78.12,-0.2507,-0.0289,0.2218,0.136736,29.791,-426.03911,-426.031137,-426.030193,-426.072393,9
133065,CCc1cncc(n1)F,1.5254,74.52,-0.2612,-0.0542,0.2069,0.124894,28.799,-442.094464,-442.086635,-442.085691,-442.127666,9
133066,CCc1cc(ccn1)F,0.5023,78.17,-0.2575,-0.0171,0.2404,0.136707,29.807,-426.044951,-426.036986,-426.036042,-426.078278,9
133067,CCc1nccc(n1)F,1.3121,73.57,-0.2624,-0.0387,0.2237,0.125065,28.727,-442.104988,-442.097126,-442.096182,-442.138655,9
133068,CCc1cc(ncn1)F,2.4486,73.23,-0.2662,-0.0368,0.2294,0.125263,28.64,-442.10429800000003,-442.096486,-442.095542,-442.137516,9
133069,CCc1ncnc(n1)F,1.9212,68.46,-0.2829,-0.0574,0.2255,0.113614,27.535,-458.162131,-458.154386,-458.153442,-458.196195,9
133070,CNc1cccc(c1)F,2.7282,81.13,-0.1978,0.0062,0.2041,0.136846,31.0,-426.038208,-426.030118,-426.029174,-426.07084,9
133071,CNc1cccc(n1)F,3.2548,77.43,-0.2056,-0.0103,0.1953,0.125331,29.848,-442.104376,-442.096334,-442.09539,-442.13738,9
133072,CNc1ccnc(c1)F,5.2394,76.34,-0.2211,-0.0062,0.2149,0.125421,29.875,-442.098357,-442.090289,-442.089345,-442.131276,9
133073,CNc1ccnc(n1)F,5.2781,72.08,-0.2328,-0.023,0.2098,0.114145,28.477,-458.163157,-458.155308,-458.154364,-458.196071,9
133074,CNc1cc(cnc1)F,3.8002,77.28,-0.2094,-0.0175,0.1919,0.125285,29.884,-442.083122,-442.075163,-442.074219,-442.115719,9
133075,CNc1cncc(n1)F,3.4182,74.04,-0.2171,-0.0363,0.1808,0.113339,28.946,-458.146727,-458.138692,-458.137748,-458.180255,9
133076,CNc1cc(ccn1)F,1.9367,77.2,-0.2082,-0.0063,0.2019,0.125265,29.872,-442.097412,-442.089366,-442.088422,-442.130388,9
133077,CNc1nccc(n1)F,1.6061,72.77,-0.2225,-0.0231,0.1994,0.113796,28.722,-458.164394,-458.156318,-458.155374,-458.198401,9
133078,CNc1cc(ncn1)F,4.4446,71.91,-0.2333,-0.0152,0.218,0.114062,28.59,-458.160696,-458.152801,-458.151857,-458.193698,9
133079,CNc1ncnc(n1)F,3.8442,67.31,-0.2519,-0.0352,0.2166,0.102716,27.27,-474.225747,-474.217914,-474.21697,-474.259629,9
133080,COc1cccc(c1)F,2.594,75.99,-0.2236,-0.0019,0.2217,0.124609,29.333,-445.911906,-445.904227,-445.903283,-445.944258,9
133081,COc1cccc(n1)F,1.4473,72.06,-0.2308,-0.0187,0.2121,0.113325,28.058,-461.979567,-461.972047,-461.971103,-462.011827,9
133082,COc1ccnc(c1)F,4.3516,71.25,-0.2543,-0.0181,0.2361,0.113327,28.034,-461.969743,-461.962248,-461.961303,-462.001996,9
133083,COc1ccnc(n1)F,3.0376,67.0,-0.2602,-0.0329,0.2273,0.101967,26.811,-478.036204,-478.028847,-478.027903,-478.068414,9
133084,COc1cc(cnc1)F,2.4803,72.04,-0.2364,-0.0265,0.2099,0.113049,28.209,-461.956144,-461.948603,-461.947659,-461.988452,9
133085,COc1cncc(n1)F,1.702,68.5,-0.2437,-0.0461,0.1976,0.101401,27.112,-478.020693,-478.013274,-478.01233,-478.052952,9
133086,COc1cc(ccn1)F,0.7637,71.92,-0.2376,-0.0172,0.2204,0.11322,28.147,-461.972715,-461.965152,-461.964208,-462.005019,9
133087,COc1nccc(n1)F,2.6006,67.33,-0.2574,-0.0366,0.2208,0.101822,26.897,-478.033631,-478.026266,-478.025322,-478.065801,9
133088,COc1cc(ncn1)F,2.718,67.03,-0.2643,-0.0303,0.234,0.101876,26.913,-478.033278,-478.025872,-478.024927,-478.065547,9
133089,COc1ncnc(n1)F,3.2132,62.2,-0.2866,-0.0507,0.2359,0.090483,25.661,-494.09256,-494.085339,-494.084395,-494.124714,9
133090,c1cc(cc(c1)F)CO,0.8011,74.74,-0.2421,-0.0127,0.2294,0.124987,29.499,-445.914131,-445.90636,-445.905416,-445.946952,9
133091,c1cc(nc(c1)F)CO,2.0974,70.73,-0.2481,-0.0269,0.2212,0.113078,28.622,-461.971683,-461.963921,-461.962977,-462.004548,9
133092,c1cnc(cc1CO)F,2.5227,69.99,-0.2593,-0.0334,0.2259,0.113557,28.279,-461.969609,-461.962018,-461.961074,-462.002295,9
133093,c1cnc(nc1CO)F,3.8865,65.86,-0.2642,-0.0469,0.2174,0.101522,27.443,-478.02583,-478.018226,-478.017282,-478.058593,9
133094,c1c(cncc1F)CO,2.1074,70.58,-0.2538,-0.0348,0.2191,0.11341,28.4,-461.958388,-461.950743,-461.949799,-461.99121,9
133095,c1c(nc(cn1)F)CO,2.2634,67.05,-0.2599,-0.0534,0.2065,0.101148,27.687,-478.012929,-478.005261,-478.004317,-478.045834,9
133096,c1cnc(cc1F)CO,1.1108,70.66,-0.2565,-0.0159,0.2406,0.112971,28.688,-461.964962,-461.957157,-461.956213,-461.997971,9
133097,c1cnc(nc1F)CO,3.3788,66.42,-0.2613,-0.0496,0.2117,0.101507,27.306,-478.027069,-478.019559,-478.018615,-478.059951,9
133098,c1c(ncnc1F)CO,3.3736,65.81,-0.2678,-0.0349,0.2329,0.101494,27.521,-478.024074,-478.016444,-478.0155,-478.056881,9
133099,c1nc(nc(n1)F)CO,1.4971,61.5,-0.2764,-0.0682,0.2082,0.089911,26.199,-494.083326,-494.07593,-494.074986,-494.116176,9
133100,CCc1ccccc1F,1.0132,82.08,-0.2367,-0.0041,0.2326,0.148429,30.866,-409.994391,-409.986329,-409.985384,-410.027295,9
133101,CCc1cccnc1F,2.9081,77.73,-0.2498,-0.0258,0.224,0.137069,29.617,-426.050028,-426.042166,-426.041221,-426.082763,9
133102,CCc1ccncc1F,2.3553,77.57,-0.2538,-0.0264,0.2274,0.136927,29.714,-426.040653,-426.032723,-426.031779,-426.073552,9
133103,CCc1cnccc1F,1.2736,77.57,-0.2572,-0.017,0.2402,0.137013,29.677,-426.042876,-426.034962,-426.034018,-426.075705,9
133104,CCc1cncnc1F,2.3586,72.9,-0.2656,-0.038,0.2276,0.125509,28.553,-442.101357,-442.0936,-442.092656,-442.134094,9
133105,CCc1c(cccn1)F,1.3458,78.27,-0.2482,-0.0263,0.2219,0.136703,29.826,-426.042554,-426.034574,-426.03363,-426.075868,9
133106,CCc1c(nccn1)F,1.0703,74.32,-0.261,-0.0514,0.2096,0.125031,28.739,-442.094993,-442.087202,-442.086258,-442.127961,9
133107,CCc1c(cncn1)F,1.4917,73.43,-0.2538,-0.0451,0.2088,0.125086,28.794,-442.091684,-442.083792,-442.082848,-442.125187,9
133108,CNc1ccccc1F,1.557,81.04,-0.1944,0.0092,0.2036,0.137046,30.847,-426.037247,-426.029197,-426.028252,-426.069811,9
133109,CNc1cccnc1F,3.5966,76.95,-0.2053,-0.0117,0.1936,0.125604,29.652,-442.093682,-442.085794,-442.08485,-442.126202,9
133110,CNc1ccncc1F,3.9598,76.48,-0.2164,-0.0017,0.2147,0.125523,29.815,-442.087382,-442.079338,-442.078394,-442.120173,9
133111,CNc1cnccc1F,2.5163,76.79,-0.2078,-0.0097,0.198,0.125581,29.669,-442.084706,-442.076798,-442.075854,-442.117245,9
133112,CNc1cncnc1F,3.7674,72.35,-0.22,-0.0274,0.1925,0.114002,28.605,-458.144051,-458.136265,-458.135321,-458.176579,9
133113,CNc1c(cccn1)F,0.85,77.53,-0.2031,-0.0103,0.1928,0.125364,29.886,-442.093815,-442.085724,-442.084779,-442.126739,9
133114,CNc1c(nccn1)F,2.2099,73.66,-0.2153,-0.0328,0.1826,0.113592,28.894,-458.147628,-458.139633,-458.138689,-458.180647,9
133115,CNc1c(cncn1)F,3.1887,72.49,-0.2266,-0.0198,0.2068,0.113844,28.827,-458.147055,-458.138971,-458.138027,-458.180444,9
133116,COc1ccccc1F,2.1875,76.08,-0.2183,0.002,0.2203,0.124719,29.276,-445.906529,-445.898845,-445.897901,-445.938833,9
133117,COc1cccnc1F,4.2028,71.9,-0.2304,-0.0201,0.2103,0.113316,28.03,-461.96185,-461.954357,-461.953413,-461.994065,9
133118,COc1ccncc1F,3.4199,71.57,-0.2431,-0.0135,0.2297,0.113349,28.061,-461.954696,-461.947168,-461.946224,-461.986916,9
133119,COc1cnccc1F,1.2714,71.77,-0.2357,-0.0176,0.2182,0.113299,28.072,-461.953675,-461.946145,-461.945201,-461.985937,9
133120,COc1cncnc1F,3.329,67.24,-0.2499,-0.036,0.2138,0.101773,26.953,-478.01192,-478.004544,-478.0036,-478.04412,9
133121,COc1c(cccn1)F,1.1555,72.34,-0.229,-0.0197,0.2093,0.113247,28.153,-461.965711,-461.958116,-461.957172,-461.998026,9
133122,COc1c(nccn1)F,2.4902,68.43,-0.2428,-0.0437,0.1991,0.101505,27.096,-478.017885,-478.010447,-478.009502,-478.050146,9
133123,COc1c(cncn1)F,1.7008,67.53,-0.2542,-0.0321,0.222,0.10173,27.073,-478.016719,-478.009233,-478.008289,-478.049034,9
133124,c1ccc(c(c1)CO)F,0.7561,74.68,-0.2346,-0.0011,0.2336,0.124684,29.73,-445.913329,-445.905364,-445.904419,-445.946443,9
133125,c1cc(c(nc1)F)CO,2.6715,70.34,-0.2478,-0.0229,0.2249,0.113307,28.479,-461.969326,-461.961563,-461.960619,-462.002233,9
133126,c1cncc(c1CO)F,3.1048,70.32,-0.2522,-0.0243,0.2279,0.113149,28.578,-461.959463,-461.951653,-461.950708,-461.992433,9
133127,c1cncc(c1F)CO,2.5649,70.28,-0.2536,-0.0156,0.238,0.113224,28.554,-461.960719,-461.952886,-461.951942,-461.993892,9
133128,c1c(c(ncn1)F)CO,3.1455,65.64,-0.2639,-0.0355,0.2283,0.101726,27.423,-478.01961,-478.011946,-478.011001,-478.052574,9
133129,c1cc(c(nc1)CO)F,3.6086,71.18,-0.2495,-0.0383,0.2112,0.113294,28.201,-461.965868,-461.958314,-461.95737,-461.998462,9
133130,c1cnc(c(n1)CO)F,2.2197,67.31,-0.2621,-0.0638,0.1983,0.101468,27.244,-478.016862,-478.009405,-478.008461,-478.049469,9
133131,c1c(c(ncn1)CO)F,1.5402,66.57,-0.2663,-0.0563,0.21,0.101514,27.264,-478.013827,-478.006329,-478.005385,-478.046547,9
133132,Cc1c(cnnc1N)F,4.0541,71.79,-0.229,-0.0354,0.1936,0.112833,29.926,-458.123328,-458.115444,-458.1145,-458.155532,9
133133,CC1=C(F)C(=N)C=NN1,4.5069,75.95,-0.206,-0.0319,0.1741,0.113153,29.723,-458.099028,-458.090989,-458.090045,-458.131769,9
133134,CC1=C(F)C(=N)C=NO1,1.4903,72.06,-0.2366,-0.0606,0.1761,0.099708,28.679,-477.944054,-477.936229,-477.935284,-477.976642,9
133135,CC1=C(F)C(=N)N=NN1,5.6395,72.07,-0.2233,-0.0538,0.1695,0.100568,29.03,-474.124801,-474.11683,-474.115886,-474.157602,9
133136,CC1=C(F)C(=N)N=NO1,2.4237,69.3,-0.2468,-0.085,0.1618,0.086453,28.746,-493.978758,-493.970774,-493.96983,-494.011666,9
133137,CC1=C(F)C(=N)NN=C1,2.6508,74.46,-0.2135,-0.0462,0.1672,0.113152,29.485,-458.106364,-458.098396,-458.097452,-458.139172,9
133138,CC1=C(F)C(=N)NN=N1,1.0349,71.05,-0.2366,-0.0661,0.1704,0.10062,28.708,-474.131326,-474.123479,-474.122535,-474.164027,9
133139,CC1=C(F)C(=N)ON=C1,3.5679,70.69,-0.2414,-0.0692,0.1722,0.099492,28.786,-477.953938,-477.946019,-477.945075,-477.986769,9
133140,CC1=C(F)C(=N)ON=N1,2.2653,67.69,-0.2617,-0.0932,0.1685,0.086527,28.631,-493.98621,-493.978224,-493.977279,-494.019127,9
133141,Cc1c(c(=O)cno1)F,3.1734,65.91,-0.2594,-0.0742,0.1852,0.087254,27.844,-497.839011,-497.831272,-497.830327,-497.871649,9
133142,CC1=C(F)C(=O)N=NO1,2.2185,59.07,-0.2513,-0.0847,0.1666,0.068805,33.55,-513.950752,-513.939191,-513.938247,-513.994068,9
133143,Cc1cn[nH]c(=O)c1F,3.7341,68.35,-0.2402,-0.0564,0.1838,0.10125,28.202,-478.012996,-478.005226,-478.004282,-478.045826,9
133144,Cc1c(c(=O)[nH]nn1)F,1.5966,65.03,-0.2646,-0.0763,0.1883,0.088623,27.486,-494.036511,-494.028848,-494.027904,-494.069212,9
133145,Cc1cnoc(=O)c1F,5.455,64.63,-0.2689,-0.082,0.1869,0.087375,27.768,-497.854366,-497.846619,-497.845674,-497.887087,9
133146,Cc1c(c(=O)onn1)F,4.2306,61.59,-0.2881,-0.1051,0.183,0.074404,27.591,-513.885055,-513.877256,-513.876311,-513.91781,9
133147,Cc1c(cnnc1N)F,4.0529,71.79,-0.2291,-0.0354,0.1936,0.11285,29.924,-458.123321,-458.115441,-458.114497,-458.155515,9
133148,Cc1c(cnnc1F)O,5.5072,66.72,-0.2411,-0.0453,0.1958,0.100229,28.656,-477.998964,-477.991196,-477.990252,-478.031478,9
133149,Cc1c(cnnc1O)F,2.4119,67.3,-0.244,-0.0451,0.1989,0.100649,28.298,-478.005366,-477.997721,-477.996777,-478.037751,9
133150,Cc1c(cnnc1F)F,3.7063,63.08,-0.2521,-0.0567,0.1954,0.087777,27.053,-502.020289,-502.012776,-502.011832,-502.053,9
133151,CC1=C(F)C=NNC1=N,1.254,73.64,-0.2155,-0.0514,0.1641,0.113268,29.409,-458.110703,-458.102891,-458.101947,-458.143042,9
133152,Cc1c(cn[nH]c1=O)F,1.8373,68.07,-0.2428,-0.0603,0.1825,0.101309,28.137,-478.018381,-478.010711,-478.009766,-478.050842,9
133153,CC1=C(F)C=NOC1=N,1.9983,69.83,-0.2421,-0.0734,0.1687,0.099563,28.754,-477.957548,-477.949745,-477.948801,-477.990065,9
133154,Cc1c(cnoc1=O)F,3.8807,64.34,-0.2706,-0.0846,0.186,0.087411,27.724,-497.859228,-497.851554,-497.85061,-497.89175,9
133155,Cc1c(cnnc1O)F,2.4119,67.3,-0.244,-0.0451,0.1989,0.100648,28.298,-478.005366,-477.997721,-477.996777,-478.037751,9
133156,Cc1c(cnnc1F)O,5.507,66.71,-0.2411,-0.0452,0.1958,0.100252,28.651,-477.998947,-477.991194,-477.99025,-478.031396,9
133157,Cc1c(cnnc1F)F,3.7069,63.09,-0.2521,-0.0567,0.1954,0.08778,27.052,-502.020286,-502.01278,-502.011835,-502.052955,9
133158,CC1=C(F)N=NNC1=N,1.9431,69.9,-0.2375,-0.0747,0.1627,0.100939,28.442,-474.139031,-474.131347,-474.130403,-474.171375,9
133159,CC1=C(F)N=NNC1=O,0.6852,64.41,-0.266,-0.0839,0.1821,0.088877,27.243,-494.045387,-494.037819,-494.036875,-494.077906,9
133160,CC1=C(F)N=NOC1=N,1.6725,66.49,-0.2616,-0.1004,0.1612,0.086868,28.268,-493.991521,-493.983731,-493.982787,-494.024117,9
133161,CC1=C(F)N=NOC1=O,3.1233,60.99,-0.2899,-0.111,0.1789,0.074701,27.218,-513.891718,-513.88406,-513.883116,-513.924327,9
133162,CC1=C(F)NN=CC1=N,2.627,73.93,-0.2107,-0.0363,0.1744,0.113213,29.656,-458.103738,-458.095775,-458.094831,-458.136231,9
133163,CC1=C(F)NN=NC1=N,3.6884,70.22,-0.2268,-0.0604,0.1664,0.100466,29.072,-474.129359,-474.121405,-474.12046,-474.162081,9
133164,CC1=C(F)ON=CC1=N,0.622,69.56,-0.2401,-0.0628,0.1773,0.1,28.464,-477.950832,-477.943091,-477.942147,-477.983288,9
133165,Cc1c(=O)cnoc1F,1.3484,64.04,-0.2611,-0.0742,0.1869,0.08746,27.665,-497.84709,-497.839363,-497.838419,-497.879821,9
133166,CC1=C(F)ON=NC1=N,3.6522,63.59,-0.2536,-0.0401,0.2135,0.081637,34.084,-494.092871,-494.081458,-494.080514,-494.135047,9
133167,CC1=C(F)ON=NC1=O,3.4366,57.56,-0.2629,-0.0632,0.1997,0.070219,32.676,-513.991877,-513.980579,-513.979635,-514.03461,9
133168,CC1=CC(=N)C(F)=NN1,4.9072,75.19,-0.2097,-0.0309,0.1788,0.113278,29.716,-458.109952,-458.102001,-458.101056,-458.142555,9
133169,CC1=CC(=N)C(F)=NO1,2.5877,71.11,-0.2437,-0.0576,0.186,0.100008,28.534,-477.954435,-477.946749,-477.945805,-477.986821,9
133170,CC1=CC(=N)NN=C1F,1.0204,73.98,-0.2121,-0.0552,0.1569,0.113059,29.627,-458.111661,-458.103813,-458.102868,-458.144075,9
133171,CC1=CC(=N)ON=C1F,3.2019,70.37,-0.2426,-0.0764,0.1662,0.099526,28.795,-477.958279,-477.950509,-477.949565,-477.990793,9
133172,Cc1cc(=O)c(no1)F,4.539,65.26,-0.2613,-0.0709,0.1903,0.087423,27.753,-497.846529,-497.838891,-497.837947,-497.879013,9
133173,Cc1cc(=O)[nH]nc1F,2.6999,67.99,-0.2395,-0.0658,0.1738,0.101188,28.272,-478.018487,-478.010902,-478.009958,-478.050715,9
133174,Cc1cc(=O)onc1F,5.1535,64.27,-0.2718,-0.0897,0.1821,0.087387,27.771,-497.858911,-497.851325,-497.850381,-497.891271,9
133175,CC1=CC(F)=NNC1=N,0.3989,73.45,-0.2136,-0.0555,0.1581,0.113164,29.488,-458.113444,-458.105694,-458.10475,-458.14571,9
133176,Cc1cc(n[nH]c1=O)F,1.9815,67.96,-0.2392,-0.0654,0.1737,0.101194,28.221,-478.020153,-478.012583,-478.011639,-478.05237,9
133177,CC1=CC(F)=NOC1=N,2.8714,69.65,-0.2446,-0.0769,0.1677,0.099597,28.717,-477.959754,-477.952043,-477.951099,-477.992185,9
133178,Cc1cc(noc1=O)F,4.5914,64.18,-0.2712,-0.0898,0.1814,0.087387,27.736,-497.859828,-497.852261,-497.851317,-497.892153,9
133179,CC1=CNN=C(F)C1=N,4.2095,74.15,-0.2085,-0.0311,0.1774,0.113618,29.52,-458.109016,-458.101222,-458.100277,-458.141247,9
133180,CC1=CON=C(F)C1=N,2.0383,69.32,-0.2436,-0.0595,0.184,0.100384,28.356,-477.950828,-477.943243,-477.942299,-477.983011,9
133181,Cc1conc(c1=O)F,3.8054,64.09,-0.2653,-0.0739,0.1914,0.08775,27.617,-497.842567,-497.834977,-497.834033,-497.874928,9
133182,CC1=NC(=N)C(F)=NO1,2.0834,65.94,-0.271,-0.0683,0.2027,0.088056,27.626,-494.012443,-494.004793,-494.003848,-494.045162,9
133183,CC1=NC(=N)NN=C1F,2.3061,70.04,-0.2276,-0.0775,0.1501,0.100692,28.89,-474.157256,-474.149425,-474.148481,-474.190024,9
133184,CC1=NC(=N)ON=C1F,2.9536,66.23,-0.2605,-0.0992,0.1613,0.087211,28.04,-494.004046,-493.996293,-493.995348,-494.037216,9
133185,Cc1nc(=O)c(no1)F,3.8927,60.28,-0.2748,-0.0825,0.1923,0.075505,26.834,-513.906816,-513.899197,-513.898253,-513.939762,9
133186,Cc1c(n[nH]c(=O)n1)F,3.1107,64.14,-0.2576,-0.088,0.1696,0.088928,27.505,-494.066428,-494.058881,-494.057937,-494.098875,9
133187,Cc1c(noc(=O)n1)F,4.8283,60.23,-0.2876,-0.1123,0.1753,0.0751,27.017,-513.905837,-513.898271,-513.897326,-513.938614,9
133188,CC1=NC(F)=NNC1=N,1.9093,69.49,-0.2275,-0.0756,0.1519,0.101123,28.571,-474.164708,-474.157064,-474.15612,-474.197036,9
133189,Cc1c(=O)[nH]nc(n1)F,0.4818,64.17,-0.2531,-0.0872,0.1659,0.089157,27.309,-494.069316,-494.061864,-494.060919,-494.101556,9
133190,CC1=NC(F)=NOC1=N,2.0303,65.4,-0.2625,-0.0986,0.1639,0.087614,27.758,-494.010928,-494.003314,-494.00237,-494.043507,9
133191,Cc1c(=O)onc(n1)F,2.9764,60.19,-0.2788,-0.1131,0.1657,0.07538,26.804,-513.908345,-513.900889,-513.899945,-513.94074,9
133192,CC1=NNC(=N)C(F)=C1,2.9261,75.24,-0.2129,-0.0482,0.1647,0.113028,29.557,-458.107719,-458.099885,-458.098941,-458.140125,9
133193,CC1=NNC(=N)C(F)=N1,1.347,70.56,-0.2274,-0.0677,0.1597,0.101528,28.469,-474.170382,-474.162728,-474.161784,-474.202711,9
133194,CC1=NNC(=N)C=C1F,2.3151,74.9,-0.2134,-0.0525,0.1609,0.112967,29.622,-458.110646,-458.102821,-458.101877,-458.142992,9
133195,CC1=NNC(=N)N=C1F,2.7401,70.41,-0.2288,-0.0735,0.1553,0.101539,28.382,-474.173509,-474.165829,-474.164885,-474.205992,9
133196,Cc1cc(c(=O)[nH]n1)F,3.8501,69.04,-0.239,-0.0588,0.1802,0.101159,28.264,-478.013904,-478.006286,-478.005342,-478.046183,9
133197,Cc1nc(c(=O)[nH]n1)F,2.9629,64.72,-0.2555,-0.0765,0.1791,0.089396,27.308,-494.070323,-494.062861,-494.061917,-494.102519,9
133198,Cc1c(cc(=O)[nH]n1)F,2.9404,68.79,-0.2419,-0.0622,0.1797,0.101109,28.281,-478.018252,-478.010674,-478.00973,-478.050437,9
133199,Cc1c(nc(=O)[nH]n1)F,4.4251,64.39,-0.2627,-0.0827,0.18,0.089375,27.214,-494.075926,-494.068474,-494.067529,-494.108191,9
133200,CC1=NNC(F)=CC1=N,2.8053,73.91,-0.213,-0.0288,0.1842,0.112953,29.809,-458.106967,-458.099093,-458.098149,-458.139334,9
133201,CC1=NNC(F)=NC1=N,2.9416,68.74,-0.2388,-0.0445,0.1943,0.101563,28.517,-474.174244,-474.166555,-474.16561,-474.206665,9
133202,CC1=NNC=C(F)C1=N,4.0438,74.67,-0.2069,-0.027,0.1799,0.113307,29.707,-458.102689,-458.094861,-458.093917,-458.134941,9
133203,CC1=NOC(=N)C(F)=C1,3.5298,71.11,-0.2427,-0.0706,0.1721,0.099448,28.853,-477.955824,-477.948047,-477.947103,-477.988323,9
133204,CC1=NOC(=N)C(F)=N1,1.8175,66.37,-0.2641,-0.0882,0.1759,0.087762,27.808,-494.013987,-494.00636,-494.005416,-494.046514,9
133205,CC1=NOC(=N)C=C1F,2.7997,70.77,-0.2413,-0.0736,0.1677,0.099366,28.933,-477.958326,-477.950554,-477.94961,-477.990782,9
133206,CC1=NOC(=N)N=C1F,3.8283,66.1,-0.2626,-0.0947,0.1679,0.087587,27.867,-494.013912,-494.006249,-494.005305,-494.046733,9
133207,Cc1cc(c(=O)on1)F,5.2962,65.08,-0.2698,-0.0841,0.1857,0.08732,27.844,-497.855548,-497.84794,-497.846996,-497.887885,9
133208,Cc1nc(c(=O)on1)F,3.3851,60.59,-0.2828,-0.1037,0.1791,0.0756,26.858,-513.911048,-513.90359,-513.902646,-513.943359,9
133209,Cc1c(cc(=O)on1)F,4.5302,64.79,-0.2723,-0.0858,0.1865,0.087276,27.864,-497.860001,-497.852419,-497.851474,-497.892296,9
133210,Cc1c(nc(=O)on1)F,5.0565,60.24,-0.2927,-0.1069,0.1859,0.075518,26.81,-513.91659,-513.909112,-513.908168,-513.94912,9
133211,CC1=NOC(F)=CC1=N,1.4179,69.48,-0.2446,-0.0542,0.1903,0.099819,28.598,-477.95611,-477.948466,-477.947522,-477.988411,9
133212,Cc1c(=O)cc(on1)F,0.6275,64.15,-0.2594,-0.0686,0.1908,0.08725,27.832,-497.85176,-497.844163,-497.843219,-497.88411,9
133213,CC1=NOC(F)=NC1=N,0.753,64.5,-0.2746,-0.0672,0.2074,0.088349,27.424,-494.023067,-494.015559,-494.014614,-494.055451,9
133214,Cc1c(=O)nc(on1)F,2.3063,59.21,-0.279,-0.0834,0.1956,0.07572,26.652,-513.915587,-513.908134,-513.907189,-513.948056,9
133215,CC1=NOC=C(F)C1=N,1.2373,69.85,-0.2411,-0.057,0.1841,0.100006,28.617,-477.946386,-477.938755,-477.93781,-477.978587,9
133216,Cc1c(=O)c(con1)F,1.8256,64.72,-0.2613,-0.0734,0.1879,0.087412,27.845,-497.83794,-497.830342,-497.829398,-497.870232,9
133217,CC1=NON=C(F)C1=N,1.8633,66.21,-0.2693,-0.0852,0.1841,0.087497,27.926,-493.96401,-493.956473,-493.955529,-493.996212,9
133218,Cc1c(=O)c(non1)F,1.9182,61.23,-0.2768,-0.104,0.1728,0.07484,27.178,-513.851766,-513.844255,-513.843311,-513.884075,9
133219,CCc1cnc(nn1)F,3.7861,69.88,-0.2493,-0.0834,0.1659,0.112482,28.035,-458.113351,-458.105573,-458.104629,-458.146758,9
133220,CCc1ncc(nn1)F,2.4608,70.21,-0.2475,-0.0817,0.1659,0.112241,28.248,-458.11003,-458.102215,-458.101271,-458.143425,9
133221,CN1C=C(F)C(=N)C=N1,4.7107,77.83,-0.2047,-0.0325,0.1723,0.113016,28.986,-458.088078,-458.080107,-458.079162,-458.121408,9
133222,CN1C=C(F)C(=N)N=N1,5.5864,73.61,-0.2228,-0.0544,0.1684,0.100577,28.344,-474.114227,-474.10642,-474.105476,-474.147008,9
133223,Cn1cc(c(=O)cn1)F,6.0859,70.97,-0.2291,-0.0438,0.1853,0.100814,28.037,-477.985866,-477.978056,-477.977112,-478.01901,9
133224,Cn1cc(c(=O)nn1)F,7.3225,66.95,-0.2414,-0.0638,0.1777,0.088172,27.467,-494.009201,-494.00154,-494.000595,-494.041871,9
133225,CN1C=CC(=N)C(F)=N1,4.8597,76.83,-0.2068,-0.0327,0.1741,0.113329,28.874,-458.099491,-458.091559,-458.090615,-458.133285,9
133226,Cn1ccc(=O)c(n1)F,6.5461,70.37,-0.2311,-0.0425,0.1886,0.101017,27.965,-477.994801,-477.987064,-477.98612,-478.027801,9
133227,CN1C=NC(=N)C(F)=N1,5.4787,71.78,-0.2299,-0.0434,0.1865,0.10181,27.755,-474.155735,-474.148071,-474.147127,-474.188419,9
133228,Cn1cnc(=O)c(n1)F,6.6661,65.34,-0.2531,-0.057,0.1961,0.089454,26.871,-494.050784,-494.043267,-494.042323,-494.083356,9
133229,CN1N=C(F)C=CC1=N,1.9568,73.84,-0.2083,-0.0617,0.1466,0.113124,28.932,-458.103867,-458.096191,-458.095247,-458.136159,9
133230,Cn1c(=O)ccc(n1)F,1.467,68.25,-0.2356,-0.0695,0.1661,0.100889,27.887,-478.009628,-478.002027,-478.001083,-478.042129,9
133231,CN1N=C(F)C=NC1=N,1.1003,70.21,-0.2233,-0.0847,0.1386,0.10126,27.945,-474.151497,-474.143915,-474.14297,-474.183952,9
133232,Cn1c(=O)ncc(n1)F,2.6488,64.64,-0.2536,-0.0937,0.1599,0.088925,26.942,-494.05385,-494.046377,-494.045433,-494.086336,9
133233,CN1N=C(F)N=CC1=N,1.26,69.95,-0.2227,-0.0852,0.1376,0.101296,27.872,-474.15261,-474.145046,-474.144101,-474.184969,9
133234,Cn1c(=O)cnc(n1)F,1.2216,64.35,-0.2502,-0.0939,0.1564,0.089066,26.837,-494.056189,-494.048699,-494.047755,-494.088826,9
133235,CN1N=CC(=N)C(F)=N1,3.0461,73.95,-0.2228,-0.05,0.1728,0.101161,28.019,-474.129514,-474.121722,-474.120778,-474.162672,9
133236,CN1N=CC(=N)C=C1F,3.6631,76.47,-0.2091,-0.0365,0.1726,0.113034,28.962,-458.094322,-458.086419,-458.085475,-458.127228,9
133237,CN1N=CC(=N)N=C1F,3.9375,70.82,-0.2343,-0.0495,0.1848,0.101531,27.787,-474.161646,-474.153813,-474.152869,-474.19512,9
133238,Cn1ncc(=O)c(n1)F,4.7014,67.58,-0.2469,-0.0642,0.1827,0.088828,27.078,-494.022832,-494.015181,-494.014236,-494.056076,9
133239,Cn1c(cc(=O)cn1)F,4.9075,69.8,-0.2333,-0.0445,0.1887,0.100816,27.994,-477.993236,-477.985536,-477.984592,-478.025877,9
133240,Cn1c(nc(=O)cn1)F,5.6154,64.59,-0.2548,-0.0631,0.1917,0.089212,26.858,-494.057139,-494.049537,-494.048593,-494.090035,9
133241,CN1N=CC(F)=CC1=N,0.9903,74.07,-0.213,-0.0548,0.1582,0.1133,28.811,-458.102667,-458.095051,-458.094107,-458.134832,9
133242,Cn1c(=O)cc(cn1)F,2.0942,68.51,-0.242,-0.0628,0.1792,0.10099,27.818,-478.00859,-478.001036,-478.000092,-478.040914,9
133243,CN1N=CC(F)=NC1=N,2.1404,69.86,-0.2316,-0.0742,0.1574,0.10167,27.698,-474.16399,-474.156507,-474.155563,-474.196224,9
133244,Cn1c(=O)nc(cn1)F,3.8979,64.36,-0.2636,-0.0835,0.1801,0.089255,26.742,-494.066373,-494.058966,-494.058022,-494.098706,9
133245,CN1N=CC=C(F)C1=N,2.0688,73.91,-0.211,-0.0508,0.1602,0.113542,28.679,-458.103252,-458.095649,-458.094705,-458.135389,9
133246,Cn1c(=O)c(ccn1)F,3.0704,68.52,-0.2374,-0.0588,0.1786,0.101188,27.723,-478.005321,-477.997763,-477.996819,-478.037629,9
133247,CN1N=CN=C(F)C1=N,1.1173,69.25,-0.2279,-0.0677,0.1602,0.101907,27.635,-474.160483,-474.152999,-474.152054,-474.192662,9
133248,Cn1c(=O)c(ncn1)F,2.7773,63.93,-0.2549,-0.0767,0.1782,0.089537,26.694,-494.060659,-494.053203,-494.052259,-494.093095,9
133249,CN1N=NC(=N)C(F)=N1,3.7706,69.61,-0.245,-0.0669,0.1781,0.088665,27.325,-490.153541,-490.145888,-490.144944,-490.18634,9
133250,CN1N=NC(=N)C=C1F,4.4957,72.56,-0.2254,-0.0616,0.1638,0.100378,28.426,-474.120447,-474.112615,-474.111671,-474.153242,9
133251,CN1N=NC(=N)N=C1F,5.055,67.21,-0.2547,-0.0798,0.175,0.088678,27.328,-490.182275,-490.174502,-490.173558,-490.215747,9
133252,Cn1nc(c(=O)nn1)F,5.4607,63.14,-0.2532,-0.0792,0.174,0.076295,26.452,-510.045715,-510.038223,-510.037279,-510.078354,9
133253,Cn1c(cc(=O)nn1)F,6.1465,66.05,-0.2433,-0.0692,0.1741,0.087927,27.579,-494.017027,-494.00936,-494.008416,-494.049651,9
133254,Cn1c(nc(=O)nn1)F,6.3751,60.93,-0.2631,-0.0887,0.1744,0.076177,26.523,-510.079836,-510.072179,-510.071235,-510.113381,9
133255,CN1N=NC(F)=CC1=N,1.6905,69.89,-0.2373,-0.0761,0.1612,0.101145,27.831,-474.133054,-474.125623,-474.124679,-474.165064,9
133256,CN1N=NC(F)=CC1=O,0.9844,64.55,-0.2684,-0.0852,0.1832,0.08871,26.929,-494.037145,-494.029774,-494.02883,-494.069244,9
133257,CN1N=NC(F)=NC1=N,2.0004,65.25,-0.26,-0.0953,0.1647,0.089592,26.673,-490.19362,-490.186319,-490.185375,-490.225699,9
133258,Cn1c(=O)nc(nn1)F,3.0128,59.99,-0.2789,-0.1058,0.1731,0.077074,25.812,-510.094118,-510.086871,-510.085926,-510.126298,9
133259,CN1N=NC=C(F)C1=N,0.7119,69.82,-0.2364,-0.0688,0.1676,0.101222,27.88,-474.126834,-474.119338,-474.118394,-474.158897,9
133260,Cn1c(=O)c(cnn1)F,0.9324,64.69,-0.2642,-0.078,0.1862,0.088782,26.987,-494.02724,-494.019789,-494.018845,-494.059423,9
133261,CN=C1C=C(F)NN=N1,3.1035,73.67,-0.2213,-0.0626,0.1586,0.099538,29.164,-474.113783,-474.105564,-474.104619,-474.147482,9
133262,CN=C1C=C(F)ON=N1,4.5958,65.89,-0.2521,-0.0352,0.2168,0.081963,33.747,-494.087819,-494.076274,-494.07533,-494.12972,9
133263,CN=C1C=CNN=C1F,3.7966,77.19,-0.2033,-0.0333,0.17,0.11279,29.533,-458.090664,-458.082632,-458.081688,-458.123628,9
133264,CN=c1cconc1F,1.5068,72.22,-0.2379,-0.0604,0.1775,0.099552,28.349,-477.93321100000003,-477.925399,-477.924455,-477.966211,9
133265,CN=C1C=NNC(F)=C1,2.5324,76.54,-0.208,-0.0423,0.1657,0.112535,29.536,-458.088221,-458.080138,-458.079194,-458.121233,9
133266,CN=c1cn[nH]c(n1)F,2.4928,71.64,-0.2316,-0.048,0.1836,0.101138,28.262,-474.158374,-474.150423,-474.149479,-474.191677,9
133267,CN=c1cn[nH]cc1F,3.7215,77.46,-0.2033,-0.0367,0.1667,0.113,29.334,-458.082468,-458.074519,-458.073574,-458.11514,9
133268,CN=c1cc(onc1)F,1.1542,72.17,-0.2371,-0.0675,0.1696,0.099208,28.392,-477.936104,-477.928139,-477.927195,-477.969781,9
133269,CN=c1cnoc(n1)F,0.8252,67.56,-0.2647,-0.0696,0.195,0.087969,27.106,-494.007325,-493.999658,-493.998714,-494.040273,9
133270,CN=c1cnocc1F,0.7184,73.46,-0.2333,-0.0602,0.1731,0.09936,28.411,-477.92528,-477.917301,-477.916356,-477.959131,9
133271,CN=c1cnonc1F,3.599,69.28,-0.2631,-0.0824,0.1807,0.086899,27.741,-493.94468,-493.93686,-493.935916,-493.977944,9
133272,CN=C1N=CON=C1F,2.4278,67.7,-0.2628,-0.0632,0.1996,0.088123,27.156,-493.997457,-493.989804,-493.98886,-494.030298,9
133273,CN=C1N=NOC(F)=N1,4.6896,60.8,-0.2794,-0.0312,0.2482,0.070885,32.541,-510.159104,-510.147479,-510.146535,-510.202232,9
133274,CN=C1N=NOC=C1F,0.4153,71.25,-0.2423,-0.0857,0.1566,0.085897,28.81,-493.961537,-493.953426,-493.952481,-493.994727,9
133275,CN=C1N=NON=C1F,2.3567,66.09,-0.2705,-0.1007,0.1698,0.074031,27.613,-509.979228,-509.971394,-509.97045,-510.012329,9
133276,CN=C1NN=C(F)C=C1,0.1948,75.05,-0.2108,-0.0611,0.1497,0.112912,29.151,-458.098388,-458.090606,-458.089661,-458.130797,9
133277,CN=C1NN=C(F)C=N1,0.8799,72.01,-0.218,-0.0871,0.1309,0.100812,28.355,-474.144224,-474.136292,-474.135348,-474.177538,9
133278,CN=C1NN=C(F)N=C1,2.2996,70.76,-0.2263,-0.0832,0.143,0.101047,28.137,-474.146705,-474.139006,-474.138061,-474.179213,9
133279,CN=C1NN=CC(F)=C1,1.4544,75.32,-0.2127,-0.0567,0.156,0.11297,29.059,-458.095488,-458.087702,-458.086757,-458.127912,9
133280,CN=C1NN=CC(F)=N1,1.5715,71.49,-0.2251,-0.0765,0.1486,0.101311,28.007,-474.157506,-474.149676,-474.148732,-474.190581,9
133281,CN=C1NN=CC=C1F,1.951,75.52,-0.2118,-0.0507,0.1611,0.113229,28.897,-458.093938,-458.086177,-458.085233,-458.126315,9
133282,CN=c1c(ncn[nH]1)F,2.7511,70.49,-0.2302,-0.0661,0.1641,0.101551,27.911,-474.151212,-474.143561,-474.142617,-474.183621,9
133283,CN=C1NN=NC(F)=C1,2.2178,71.26,-0.2344,-0.08,0.1544,0.100596,28.147,-474.123416,-474.115724,-474.11478,-474.155901,9
133284,CN=C1NN=NC(F)=N1,1.7559,66.84,-0.2516,-0.0977,0.1539,0.089267,26.896,-490.185821,-490.178195,-490.177251,-490.218685,9
133285,CN=c1c(cnn[nH]1)F,1.4951,71.5,-0.235,-0.0704,0.1646,0.100713,28.156,-474.11612,-474.108398,-474.107454,-474.148593,9
133286,CN=C1ON=C(F)C=C1,2.3037,71.75,-0.239,-0.0808,0.1581,0.099196,28.513,-477.944213,-477.936328,-477.935383,-477.977208,9
133287,CN=C1ON=C(F)C=N1,1.4556,67.73,-0.256,-0.1063,0.1497,0.087031,27.674,-493.985025,-493.977201,-493.976257,-494.018593,9
133288,CN=C1ON=C(F)N=C1,1.6294,67.39,-0.2584,-0.1043,0.1542,0.087487,27.368,-493.992589,-493.984819,-493.983875,-494.025759,9
133289,CN=C1ON=CC(F)=C1,1.5926,71.77,-0.2367,-0.0772,0.1594,0.09903,28.6,-477.941798,-477.933826,-477.932882,-477.974982,9
133290,CN=C1ON=CC(F)=N1,2.4331,66.97,-0.2577,-0.0988,0.1589,0.087167,27.619,-493.996616,-493.988742,-493.987798,-494.030212,9
133291,CN=C1ON=CC=C1F,2.3441,71.95,-0.2381,-0.0723,0.1657,0.099322,28.4,-477.941015,-477.933073,-477.932129,-477.974153,9
133292,CN=c1c(ncno1)F,0.6735,66.74,-0.2612,-0.0893,0.1719,0.087744,27.298,-493.998103,-493.990271,-493.989327,-494.031507,9
133293,CN=C1ON=NC(F)=C1,1.1291,68.22,-0.2549,-0.1046,0.1503,0.08626,28.152,-493.975444,-493.967415,-493.966471,-494.009146,9
133294,CN=C1ON=NC(F)=N1,1.0599,63.21,-0.2749,-0.1245,0.1504,0.074591,27.058,-510.028146,-510.020241,-510.019297,-510.062275,9
133295,CN=C1ON=NC=C1F,1.1096,68.68,-0.2582,-0.0967,0.1615,0.086314,28.294,-493.971083,-493.962953,-493.962009,-494.004856,9
133296,CNc1cnc(nn1)F,5.3176,69.26,-0.2321,-0.0735,0.1585,0.101032,28.048,-474.162135,-474.154324,-474.15338,-474.195062,9
133297,CNc1ncc(nn1)F,3.4832,69.4,-0.23,-0.0697,0.1603,0.100836,28.326,-474.165672,-474.157621,-474.156677,-474.199348,9
133298,COc1cnc(nn1)F,3.4781,63.79,-0.2532,-0.0827,0.1704,0.088958,26.386,-494.036787,-494.029447,-494.028503,-494.069058,9
133299,COc1ncc(nn1)F,1.2467,63.97,-0.2513,-0.0827,0.1686,0.088935,26.428,-494.035012,-494.027689,-494.026745,-494.067216,9
133300,c1c(c(c(nn1)N)N)F,4.3572,69.04,-0.2255,-0.024,0.2015,0.102655,29.075,-474.174006,-474.166529,-474.165585,-474.205667,9
133301,NC1=C(F)C(=N)C=NN1,4.7386,72.58,-0.2002,-0.0303,0.1699,0.102474,29.415,-474.146965,-474.139219,-474.138275,-474.179033,9
133302,NC1=C(F)C(=N)C=NO1,2.6842,69.24,-0.2156,-0.0533,0.1624,0.088908,28.648,-493.995724,-493.988122,-493.987177,-494.027769,9
133303,NC1=C(F)C(=N)N=NN1,6.1007,68.96,-0.2135,-0.0532,0.1603,0.08974,28.825,-490.172541,-490.164798,-490.163854,-490.204833,9
133304,NC1=C(F)C(=N)N=NO1,3.1122,68.25,-0.2151,-0.0843,0.1308,0.074476,29.775,-510.033656,-510.02534,-510.024396,-510.066913,9
133305,NC1=C(F)C(=N)NN=C1,3.4991,71.93,-0.2011,-0.0386,0.1625,0.102456,29.419,-474.156276,-474.148639,-474.147695,-474.188196,9
133306,NC1=C(F)C(=N)NN=N1,1.6842,68.82,-0.2148,-0.0607,0.1541,0.090044,28.622,-490.185513,-490.178,-490.177056,-490.217383,9
133307,NC1=C(F)C(=N)ON=C1,4.7786,68.53,-0.2211,-0.0607,0.1604,0.088763,28.732,-494.003747,-493.996128,-493.995183,-494.035837,9
133308,NC1=C(F)C(=N)ON=N1,3.4504,65.7,-0.2326,-0.0867,0.1458,0.076033,28.359,-510.038355,-510.030743,-510.029799,-510.070492,9
133309,c1c(=O)c(c(on1)N)F,4.564,63.1,-0.2365,-0.0618,0.1748,0.076431,27.905,-513.893328,-513.885821,-513.884877,-513.925308,9
133310,NC1=C(F)C(=O)N=NO1,3.3071,54.93,-0.2457,-0.0797,0.166,0.05834,33.441,-530.020145,-530.00862,-530.007676,-530.063115,9
133311,c1c(c(c(=O)[nH]n1)F)N,4.817,65.92,-0.2257,-0.0465,0.1792,0.090575,28.17,-494.064566,-494.057157,-494.056213,-494.096322,9
133312,c1(c(nn[nH]c1=O)N)F,3.0315,62.81,-0.2376,-0.0679,0.1697,0.078061,27.454,-510.093074,-510.085738,-510.084794,-510.124841,9
133313,c1c(c(c(=O)on1)F)N,6.8108,62.54,-0.2437,-0.0703,0.1734,0.076651,27.801,-513.906762,-513.899306,-513.898361,-513.938692,9
133314,c1(c(nnoc1=O)N)F,5.5671,59.68,-0.2542,-0.0947,0.1596,0.063896,27.418,-529.940511,-529.933029,-529.932085,-529.972534,9
133315,c1c(c(c(nn1)N)O)F,3.9583,64.9,-0.228,-0.0286,0.1994,0.089623,28.6,-494.049095,-494.041671,-494.040727,-494.080724,9
133316,c1c(c(c(nn1)N)F)O,4.1485,64.97,-0.2313,-0.0295,0.2018,0.089644,28.558,-494.048721,-494.04129,-494.040346,-494.080373,9
133317,c1c(c(c(nn1)N)F)F,2.6829,61.32,-0.2409,-0.0419,0.199,0.077014,27.107,-518.065488,-518.058319,-518.057375,-518.097064,9
133318,c1c(c(c(nn1)F)N)O,5.4218,64.69,-0.2309,-0.0268,0.2041,0.089563,28.679,-494.051268,-494.043811,-494.042867,-494.082917,9
133319,c1c(c(c(nn1)O)N)F,3.6518,64.93,-0.2309,-0.0281,0.2028,0.089947,28.335,-494.056242,-494.048911,-494.047967,-494.087803,9
133320,c1c(c(c(nn1)F)N)F,4.7584,60.84,-0.2454,-0.0387,0.2067,0.077136,27.057,-518.071343,-518.064216,-518.063272,-518.102862,9
133321,NC1=C(F)C=NNC1=N,0.6513,71.85,-0.1964,-0.0315,0.165,0.102652,29.336,-474.166894,-474.159346,-474.158402,-474.198666,9
133322,c1c(c(c(=O)[nH]n1)N)F,1.8239,66.33,-0.2154,-0.041,0.1743,0.090786,28.013,-494.073383,-494.066054,-494.06511,-494.105036,9
133323,NC1=C(F)C=NOC1=N,2.71,68.42,-0.2172,-0.0536,0.1636,0.088801,28.798,-494.014226,-494.006603,-494.005659,-494.04626,9
133324,c1c(c(c(=O)on1)N)F,4.386,63.01,-0.2347,-0.0658,0.1689,0.076706,27.722,-513.914654,-513.907228,-513.906284,-513.946532,9
133325,c1c(c(c(nn1)O)N)F,3.6514,64.93,-0.2309,-0.0281,0.2028,0.089948,28.334,-494.056241,-494.04891,-494.047966,-494.087802,9
133326,c1c(c(c(nn1)F)N)O,5.4218,64.69,-0.2309,-0.0268,0.2041,0.089563,28.679,-494.051268,-494.043811,-494.042867,-494.082917,9
133327,c1c(c(c(nn1)F)N)F,4.7559,60.84,-0.2454,-0.0388,0.2067,0.077143,27.051,-518.071336,-518.064213,-518.063269,-518.102853,9
133328,NC1=C(F)N=NNC1=N,2.6396,68.75,-0.2118,-0.0543,0.1575,0.090101,28.596,-490.19566,-490.188169,-490.187224,-490.227464,9
133329,NC1=C(F)N=NNC1=O,2.2754,63.3,-0.2303,-0.0641,0.1663,0.078148,27.33,-510.100732,-510.093448,-510.092504,-510.132425,9
133330,NC1=C(F)N=NOC1=N,3.5212,65.87,-0.2339,-0.0788,0.155,0.075656,28.728,-510.051564,-510.043706,-510.042762,-510.084028,9
133331,NC1=C(F)N=NOC1=O,4.589,60.46,-0.2505,-0.0901,0.1605,0.06344,27.725,-529.950315,-529.942592,-529.941647,-529.982728,9
133332,NC1=C(F)NN=CC1=N,2.3967,72.73,-0.189,-0.0292,0.1599,0.102536,29.449,-474.153437,-474.145805,-474.144861,-474.185279,9
133333,NC1=C(F)NN=NC1=N,3.8728,69.24,-0.2031,-0.0497,0.1534,0.089853,28.829,-490.179842,-490.172254,-490.17131,-490.211768,9
133334,NC1=C(F)ON=CC1=N,1.389,68.58,-0.2112,-0.059,0.1523,0.08929,28.285,-493.99878,-493.991352,-493.990408,-494.030595,9
133335,c1c(=O)c(c(on1)F)N,2.0404,63.08,-0.2284,-0.0715,0.1569,0.076852,27.404,-513.894877,-513.887557,-513.886613,-513.926659,9
133336,NC1=C(F)ON=NC1=N,1.9997,80.11,-0.1842,-0.1062,0.078,0.072933,31.915,-510.057419,-510.048378,-510.047434,-510.091336,9
133337,NC1=C(F)ON=NC1=O,4.1084,54.65,-0.2655,-0.0663,0.1992,0.059086,32.53,-530.028722,-530.017583,-530.016638,-530.070999,9
133338,NC1=CC(=N)C(F)=NN1,5.4038,71.76,-0.2054,-0.0279,0.1775,0.102637,29.396,-474.159155,-474.151521,-474.150577,-474.191123,9
133339,NC1=CC(=N)C(F)=NO1,3.9042,68.08,-0.224,-0.0482,0.1758,0.089149,28.56,-494.007717,-494.000221,-493.999277,-494.039664,9
133340,NC1=CC(=N)NN=C1F,2.4583,71.38,-0.2009,-0.0419,0.159,0.102209,29.73,-474.164182,-474.156543,-474.155599,-474.196117,9
133341,NC1=CC(=N)ON=C1F,4.6345,68.06,-0.2232,-0.0614,0.1618,0.088685,28.927,-494.011558,-494.003994,-494.00305,-494.043586,9
133342,c1c(=O)c(noc1N)F,5.9788,62.25,-0.2477,-0.0561,0.1915,0.076571,27.869,-513.902438,-513.894996,-513.894052,-513.934382,9
133343,c1c(c(n[nH]c1=O)F)N,4.1538,65.49,-0.2291,-0.0497,0.1793,0.090326,28.441,-494.073056,-494.065663,-494.064719,-494.104794,9
133344,c1c(c(noc1=O)F)N,6.7551,62.03,-0.2504,-0.0705,0.1798,0.076463,28.041,-513.915506,-513.90802,-513.907075,-513.947486,9
133345,NC1=CC(F)=NNC1=N,2.2021,71.1,-0.1989,-0.0306,0.1682,0.102282,29.591,-474.174902,-474.167162,-474.166218,-474.207115,9
133346,c1c(c(=O)[nH]nc1F)N,3.0647,65.69,-0.2181,-0.041,0.1771,0.090448,28.254,-494.080639,-494.073143,-494.072199,-494.112649,9
133347,NC1=CC(F)=NOC1=N,4.326,67.62,-0.2237,-0.053,0.1707,0.088674,28.814,-494.021522,-494.013781,-494.012837,-494.054037,9
133348,c1c(c(=O)onc1F)N,5.6735,62.3,-0.2411,-0.0664,0.1748,0.076519,27.804,-513.920789,-513.913224,-513.91228,-513.953101,9
133349,NC1=CNN=C(F)C1=N,4.3616,72.77,-0.1877,-0.0277,0.1601,0.102817,29.383,-474.160362,-474.152837,-474.151893,-474.192087,9
133350,NC1=CON=C(F)C1=N,2.8658,67.94,-0.2159,-0.0578,0.158,0.089552,28.236,-494.00051,-493.993182,-493.992238,-494.032205,9
133351,c1c(c(=O)c(no1)F)N,4.4031,62.75,-0.2326,-0.0731,0.1595,0.076995,27.423,-513.892092,-513.884826,-513.883882,-513.923811,9
133352,NC1=[NH+]C(=N)C(F)=N[N-]1,4.4302,66.62,-0.2295,-0.0482,0.1813,0.090704,28.165,-490.222353,-490.214988,-490.214044,-490.254138,9
133353,NC1=NC(=N)C(F)=NO1,5.0621,62.58,-0.2542,-0.0533,0.201,0.077503,27.585,-510.076134,-510.068689,-510.067745,-510.108266,9
133354,NC1=NC(=N)NN=C1F,3.9631,66.74,-0.2131,-0.0564,0.1567,0.090216,28.948,-490.228645,-490.220744,-490.2198,-490.261514,9
133355,NC1=NC(=N)ON=C1F,4.815,63.38,-0.2427,-0.0765,0.1662,0.076578,28.162,-510.069827,-510.062126,-510.061182,-510.102465,9
133356,c1(=O)c(noc(n1)N)F,5.5355,56.88,-0.2651,-0.0665,0.1986,0.064596,26.996,-529.970764,-529.963046,-529.962101,-530.004026,9
133357,c1(c(n[nH]c(=O)n1)F)N,4.5027,61.22,-0.2478,-0.0647,0.1831,0.078219,27.663,-510.132534,-510.124984,-510.12404,-510.164808,9
133358,c1(c(noc(=O)n1)F)N,6.6606,57.53,-0.2787,-0.0871,0.1916,0.064829,26.857,-529.974465,-529.967152,-529.966208,-530.006515,9
133359,NC1=NC(F)=NNC1=N,2.8326,66.32,-0.2143,-0.0456,0.1686,0.091242,28.036,-490.236885,-490.2296,-490.228656,-490.268582,9
133360,c1(c(=O)[nH]nc(n1)F)N,2.3811,61.04,-0.2344,-0.0573,0.177,0.079327,26.78,-510.140517,-510.133446,-510.132502,-510.172054,9
133361,NC1=NC(F)=NOC1=N,3.9584,62.55,-0.2456,-0.0701,0.1755,0.077788,27.122,-510.083983,-510.076783,-510.075839,-510.115812,9
133362,c1(c(=O)onc(n1)F)N,4.6366,57.4,-0.2643,-0.0849,0.1794,0.065616,26.145,-529.98088,-529.973851,-529.972907,-530.012529,9
133363,c1c(c(c(nn1)N)N)F,4.3572,69.04,-0.2255,-0.024,0.2015,0.102655,29.075,-474.174006,-474.166529,-474.165585,-474.205667,9
133364,c1c(c(c(nn1)N)F)O,4.1458,64.96,-0.2313,-0.0295,0.2018,0.089662,28.547,-494.048699,-494.041271,-494.040327,-494.080348,9
133365,c1c(c(c(nn1)N)O)F,3.9579,64.9,-0.228,-0.0286,0.1994,0.089622,28.602,-494.049096,-494.041671,-494.040727,-494.080725,9
133366,c1c(c(c(nn1)N)F)F,2.6829,61.32,-0.2409,-0.0419,0.199,0.077014,27.107,-518.065488,-518.058319,-518.057375,-518.097063,9
133367,NC1=NNC(=N)C(F)=N1,2.5871,67.28,-0.2043,-0.0644,0.1399,0.090933,28.325,-490.224079,-490.216666,-490.215722,-490.255979,9
133368,NC1=NNC(=N)C=C1F,3.1817,71.4,-0.1963,-0.0459,0.1504,0.102216,29.577,-474.161421,-474.153783,-474.152839,-474.193401,9
133369,NC1=NNC(=N)N=C1F,3.8457,67.23,-0.2075,-0.0676,0.14,0.090644,28.436,-490.223071,-490.21555,-490.214606,-490.255269,9
133370,c1c(c(=O)[nH]nc1N)F,4.7812,65.74,-0.218,-0.0547,0.1634,0.090566,28.02,-494.065632,-494.058298,-494.057354,-494.097385,9
133371,c1(=O)c(nc(n[nH]1)N)F,3.9993,61.61,-0.2258,-0.0718,0.154,0.078889,27.114,-510.125406,-510.118229,-510.117284,-510.15708,9
133372,c1c(c(n[nH]c1=O)N)F,3.9995,65.52,-0.2178,-0.0559,0.1619,0.090408,28.18,-494.069176,-494.061826,-494.060882,-494.100923,9
133373,c1(c(nc(=O)[nH]n1)F)N,5.3897,61.39,-0.2327,-0.0754,0.1573,0.078609,27.208,-510.126806,-510.11957,-510.118626,-510.158623,9
133374,NC1=NNC(F)=CC1=N,1.7969,71.25,-0.1967,-0.0157,0.181,0.102332,29.721,-474.16798,-474.160316,-474.159372,-474.199886,9
133375,NC1=NNC(F)=NC1=N,2.613,65.95,-0.2169,-0.0266,0.1903,0.090953,28.451,-490.235732,-490.228212,-490.227268,-490.267708,9
133376,NC1=NNC=C(F)C1=N,3.236,72.33,-0.1896,-0.0215,0.1681,0.102654,29.632,-474.162333,-474.154717,-474.153773,-474.194131,9
133377,NC1=NNN=C(F)C1=N,2.2379,68.85,-0.2034,-0.0452,0.1581,0.090781,28.62,-490.200021,-490.192525,-490.191581,-490.231808,9
133378,NC1=NOC(=N)C(F)=C1,4.3083,67.65,-0.2277,-0.0648,0.1628,0.088919,28.483,-494.00798,-494.000465,-493.999521,-494.040082,9
133379,NC1=NOC(=N)C(F)=N1,2.8853,63.03,-0.2375,-0.0822,0.1553,0.07728,27.525,-510.069289,-510.061902,-510.060958,-510.101413,9
133380,NC1=NOC(=N)C=C1F,3.7801,67.32,-0.2253,-0.0649,0.1605,0.088735,28.732,-494.010366,-494.002803,-494.001859,-494.042469,9
133381,NC1=NOC(=N)N=C1F,4.823,62.93,-0.2412,-0.0852,0.156,0.076901,27.725,-510.065981,-510.058523,-510.057579,-510.098437,9
133382,c1c(c(=O)onc1N)F,6.0394,61.72,-0.2472,-0.0786,0.1686,0.076789,27.488,-513.907807,-513.900472,-513.899527,-513.939706,9
133383,c1(c(=O)onc(n1)N)F,4.534,57.33,-0.2548,-0.0974,0.1574,0.065096,26.607,-529.966636,-529.959418,-529.958474,-529.99854,9
133384,c1c(c(noc1=O)N)F,5.4442,61.43,-0.2465,-0.0778,0.1687,0.076641,27.663,-513.911931,-513.904571,-513.903626,-513.943838,9
133385,c1(c(nc(=O)on1)F)N,6.1398,57.13,-0.263,-0.0977,0.1653,0.064842,26.663,-529.968647,-529.961395,-529.960451,-530.000742,9
133386,NC1=NOC(F)=CC1=N,1.6038,66.42,-0.2311,-0.0421,0.189,0.089132,28.502,-494.016525,-494.009021,-494.008077,-494.048504,9
133387,c1c(=O)c(noc1F)N,0.8839,61.14,-0.248,-0.057,0.1909,0.076597,27.716,-513.912522,-513.905045,-513.904101,-513.944602,9
133388,NC1=NOC(F)=NC1=N,1.9346,61.36,-0.2506,-0.0518,0.1988,0.077631,27.359,-510.08355,-510.076126,-510.075182,-510.11571,9
133389,c1(c(=O)nc(on1)F)N,2.9403,56.17,-0.2653,-0.0687,0.1966,0.06488,26.605,-529.976737,-529.969195,-529.968251,-530.010375,9
133390,NC1=NOC=C(F)C1=N,0.5821,67.11,-0.2247,-0.0505,0.1741,0.089312,28.535,-494.005362,-493.9979,-493.996955,-494.037193,9
133391,c1c(c(=O)c(no1)N)F,1.5186,62.0,-0.2409,-0.067,0.1739,0.076744,27.749,-513.89714,-513.88972,-513.888776,-513.929017,9
133392,NC1=NON=C(F)C1=N,2.9045,63.85,-0.2418,-0.0812,0.1605,0.076812,27.842,-510.021854,-510.014495,-510.013551,-510.053654,9
133393,c1(=O)c(nonc1F)N,3.0648,58.93,-0.2572,-0.0996,0.1576,0.064174,27.099,-529.909633,-529.902307,-529.901362,-529.941489,9
133394,FC1=C(F)C(=N)C=NO1,1.7577,59.82,-0.2482,-0.074,0.1743,0.064194,25.503,-537.884315,-537.877361,-537.876417,-537.916054,9
133395,OC1=C(F)C(=N)N=NO1,1.3685,57.1,-0.2484,-0.0519,0.1965,0.058672,32.188,-530.005548,-529.994797,-529.993853,-530.046352,9
133396,FC1=C(F)C(=N)N=NO1,3.0895,53.56,-0.2623,-0.0656,0.1967,0.04588,30.986,-554.02353,-554.012958,-554.012014,-554.064374,9
133397,FC1=C(F)C(=N)NN=C1,2.8054,63.14,-0.2245,-0.0591,0.1653,0.077542,26.41,-518.047719,-518.040681,-518.039737,-518.079381,9
133398,OC1=C(F)C=NOC1=N,0.279,63.39,-0.2397,-0.0687,0.171,0.076971,26.523,-513.88847,-513.881439,-513.880495,-513.920071,9
133399,FC1=C(F)C(=N)ON=C1,2.1567,59.52,-0.2522,-0.0825,0.1696,0.063822,25.738,-537.893132,-537.886103,-537.885159,-537.924987,9
133400,FC1=C(F)C(=N)ON=N1,0.149,56.37,-0.2726,-0.111,0.1616,0.051185,25.222,-553.92574,-553.918747,-553.917803,-553.957634,9
133401,c1c(=O)c(c(on1)F)F,1.6108,54.19,-0.2739,-0.0869,0.187,0.051764,24.642,-557.779473,-557.772638,-557.771694,-557.811144,9
133402,OC1=C(F)C(=O)N=NO1,1.013,51.26,-0.2559,-0.0877,0.1682,0.046918,31.09,-549.898227,-549.887514,-549.88657,-549.940209,9
133403,FC1=C(F)C(=O)N=NO1,1.9676,47.83,-0.2715,-0.1027,0.1687,0.03428,29.787,-573.915513,-573.905037,-573.904093,-573.956902,9
133404,c1c(c(c(=O)[nH]n1)F)F,2.8855,57.46,-0.2526,-0.0694,0.1832,0.065714,25.066,-537.954441,-537.947642,-537.946698,-537.985949,9
133405,c1c(c(c(=O)on1)F)F,3.7709,53.95,-0.281,-0.0955,0.1855,0.051795,24.645,-557.793701,-557.786875,-557.785931,-557.825374,9
133406,FC1=C(F)C(=O)ON=N1,2.0874,50.79,-0.3033,-0.1232,0.1801,0.039131,24.118,-573.824685,-573.817896,-573.816952,-573.856392,9
133407,OC1=CC(=N)C(F)=NN1,4.9643,67.34,-0.2156,-0.0366,0.179,0.089693,28.462,-494.032364,-494.024856,-494.023912,-494.064292,9
133408,FC1=CC(=N)C(F)=NO1,0.574,58.65,-0.2573,-0.0697,0.1876,0.064567,25.258,-537.900762,-537.893987,-537.893043,-537.932321,9
133409,FC1=CC(=N)NN=C1F,1.137,62.47,-0.2244,-0.0653,0.1591,0.077343,26.585,-518.055023,-518.047987,-518.047043,-518.086737,9
133410,FC1=CC(=N)ON=C1F,1.3921,58.9,-0.255,-0.0868,0.1681,0.063785,25.781,-537.899869,-537.892895,-537.891951,-537.931717,9
133411,c1c(=O)c(noc1F)F,2.4266,53.29,-0.2778,-0.0821,0.1957,0.05203,24.453,-557.793085,-557.786392,-557.785447,-557.82464,9
133412,c1c(c(n[nH]c1=O)F)F,1.0548,56.88,-0.2533,-0.076,0.1774,0.065524,25.189,-537.962095,-537.955338,-537.954394,-537.993591,9
133413,c1c(c(noc1=O)F)F,3.2733,53.31,-0.2861,-0.1004,0.1856,0.051733,24.691,-557.800808,-557.794041,-557.793096,-557.832458,9
133414,c1c(nnc(n1)C=O)F,4.2861,61.62,-0.2655,-0.1031,0.1624,0.064985,24.348,-492.834609,-492.827724,-492.826779,-492.866616,9
133415,C#Cc1ncc(nn1)F,2.281,69.83,-0.2579,-0.0904,0.1675,0.064791,25.523,-455.65915,-455.652228,-455.651284,-455.690818,9
133416,c1c(nnc(n1)C#N)F,4.4514,62.93,-0.2829,-0.1141,0.1688,0.054373,23.527,-471.758261,-471.751692,-471.750748,-471.789713,9
133417,FC1=CON=C(F)C1=N,1.2868,59.27,-0.2529,-0.0722,0.1807,0.06458,25.345,-537.889099,-537.8823,-537.881356,-537.92065,9
133418,c1c(c(=O)c(no1)F)F,3.1703,53.97,-0.2778,-0.0886,0.1892,0.052041,24.54,-557.779711,-557.772982,-557.772038,-557.811269,9
133419,FC1=NC(=N)C(F)=NO1,1.3103,53.89,-0.2884,-0.0792,0.2093,0.052999,24.089,-553.963596,-553.956954,-553.95601,-553.995241,9
133420,c1(=O)c(noc(n1)O)F,4.338,52.53,-0.2818,-0.0831,0.1988,0.052999,24.801,-549.840431,-549.8336,-549.832656,-549.872189,9
133421,c1(=O)c(noc(n1)F)F,2.0036,48.51,-0.2985,-0.0975,0.201,0.040506,23.274,-573.854923,-573.848379,-573.847435,-573.886555,9
133422,c1c(nnc(n1)F)C=O,3.7371,61.74,-0.2697,-0.112,0.1577,0.065181,24.152,-492.838426,-492.831569,-492.830625,-492.87044,9
133423,C#Cc1cnc(nn1)F,3.4989,69.64,-0.259,-0.0941,0.1648,0.065049,25.351,-455.666248,-455.659355,-455.658411,-455.697925,9
133424,c1c(nnc(n1)F)C#N,2.7448,62.91,-0.2832,-0.1178,0.1654,0.05462,23.345,-471.765243,-471.758698,-471.757753,-471.79673,9
133425,FC1=NNC(=N)C(=N)N1,2.7909,66.43,-0.2203,-0.0343,0.1859,0.090332,28.137,-490.204844,-490.197304,-490.19636,-490.237487,9
133426,FC1=CC(F)=NNC1=N,1.1723,62.59,-0.2235,-0.0624,0.1611,0.077468,26.468,-518.05717,-518.050191,-518.049247,-518.088823,9
133427,FC1=NNC(=N)C(F)=N1,0.7434,58.09,-0.2377,-0.0859,0.1518,0.066134,25.182,-534.118513,-534.111755,-534.110811,-534.150089,9
133428,FC1=NNC(=N)NC1=N,2.2865,66.92,-0.2401,-0.0568,0.1833,0.090935,27.953,-490.220651,-490.213193,-490.212248,-490.253,9
133429,FC1=NNC(=N)NC1=O,3.3874,61.43,-0.2477,-0.0675,0.1802,0.078696,26.874,-510.117552,-510.11032,-510.109376,-510.149601,9
133430,FC1=NNC(=O)C(=N)N1,4.1085,61.28,-0.2389,-0.0465,0.1924,0.078644,26.75,-510.110103,-510.102933,-510.101989,-510.142081,9
133431,c1(=O)c(nc(n[nH]1)O)F,3.4324,56.76,-0.2469,-0.0821,0.1648,0.066732,25.422,-530.001305,-529.994504,-529.99356,-530.032767,9
133432,FC1=NNC(=O)NC1=N,1.2377,61.24,-0.2591,-0.0647,0.1944,0.079293,26.411,-510.129844,-510.122781,-510.121837,-510.161667,9
133433,FC1=NOC(=N)C(=N)N1,1.3026,61.69,-0.2574,-0.0587,0.1988,0.077646,26.754,-510.066303,-510.059059,-510.058115,-510.098577,9
133434,FC1=NOC(=N)C(=N)O1,1.6938,58.01,-0.2767,-0.0739,0.2028,0.064277,25.694,-529.924473,-529.917288,-529.916344,-529.957378,9
133435,FC1=NOC(=N)C(=O)O1,1.384,53.28,-0.2883,-0.0942,0.194,0.052118,24.782,-549.822325,-549.815316,-549.814372,-549.854877,9
133436,OC1=CC(F)=NOC1=N,1.6657,62.66,-0.2469,-0.0706,0.1763,0.077144,26.349,-513.898079,-513.891166,-513.890222,-513.929592,9
133437,FC1=CC(F)=NOC1=N,1.8656,59.03,-0.2557,-0.0854,0.1703,0.063902,25.654,-537.902169,-537.895247,-537.894303,-537.933968,9
133438,OC1=NOC(=N)C(F)=N1,1.8854,58.42,-0.2579,-0.0931,0.1648,0.065152,25.768,-529.944776,-529.937801,-529.936856,-529.97664,9
133439,OC1=NC(F)=NOC1=N,2.049,58.43,-0.2602,-0.0881,0.1721,0.065349,25.508,-529.9484,-529.9415,-529.940556,-529.980259,9
133440,FC1=NOC(=N)C(F)=N1,0.5517,54.49,-0.2764,-0.1067,0.1697,0.052432,24.397,-553.959825,-553.953099,-553.952155,-553.991609,9
133441,FC1=NOC(=N)N=C1F,1.6481,54.53,-0.2764,-0.1095,0.1669,0.051985,24.74,-553.953075,-553.94622,-553.945275,-553.985276,9
133442,FC1=NOC(=N)NC1=N,0.7889,63.0,-0.2643,-0.0759,0.1884,0.077696,26.757,-510.067953,-510.060762,-510.059818,-510.100078,9
133443,FC1=NOC(=N)NC1=O,1.201,57.53,-0.2781,-0.0872,0.191,0.065323,25.804,-529.963302,-529.956244,-529.9553,-529.995356,9
133444,FC1=NOC(=N)OC1=O,1.7615,53.89,-0.2976,-0.1076,0.19,0.05197,24.938,-549.823591,-549.816534,-549.81559,-549.856369,9
133445,FC1=NOC(=O)C(=N)O1,3.6469,52.91,-0.2967,-0.0909,0.2057,0.052228,24.741,-549.82174,-549.814766,-549.813822,-549.854092,9
133446,c1(=O)c(=O)onc(o1)F,2.2217,48.22,-0.3117,-0.1119,0.1998,0.039991,23.888,-569.7173,-569.710475,-569.709531,-569.749429,9
133447,c1c(c(=O)onc1F)F,3.8372,53.42,-0.283,-0.1001,0.1829,0.05181,24.62,-557.801051,-557.794316,-557.793372,-557.83265,9
133448,c1(c(=O)onc(n1)F)F,1.5781,49.1,-0.303,-0.1231,0.1799,0.040292,23.431,-573.855725,-573.849178,-573.848234,-573.887283,9
133449,c1(c(noc(=O)n1)F)F,3.0188,49.04,-0.3112,-0.123,0.1882,0.039952,23.66,-573.854764,-573.848115,-573.847171,-573.886607,9
133450,FC1=NOC(=O)NC1=N,2.7256,57.36,-0.2958,-0.0846,0.2111,0.065828,25.484,-529.97231,-529.965386,-529.964442,-530.004109,9
133451,FC1=NOC(=O)OC1=N,1.998,53.87,-0.313,-0.0977,0.2153,0.052385,24.64,-549.833707,-549.826798,-549.825854,-549.865817,9
133452,FC1=NON=C(F)C1=N,1.7096,55.76,-0.2827,-0.1006,0.182,0.051943,24.697,-553.905429,-553.898715,-553.897771,-553.936975,9
133453,c1(=O)c(nonc1F)F,0.3958,50.72,-0.299,-0.121,0.178,0.039426,23.883,-573.791732,-573.7851,-573.784156,-573.823274,9
133454,c1c(nnc(n1)F)CO,4.3533,62.49,-0.2499,-0.0821,0.1678,0.088757,26.905,-494.032238,-494.024619,-494.023675,-494.065484,9
133455,c1c(nnc(n1)CO)F,2.9753,63.19,-0.2639,-0.0956,0.1684,0.088648,26.852,-494.031011,-494.023506,-494.022562,-494.063906,9
133456,c1cc([nH]c1)C(F)(F)F,2.4656,57.21,-0.229,0.0122,0.2412,0.087544,27.185,-547.153444,-547.146072,-547.145127,-547.186527,9
133457,c1cc(oc1)C(F)(F)F,2.7119,53.32,-0.2492,-0.0135,0.2357,0.074937,25.802,-567.017378,-567.010258,-567.009314,-567.050094,9
133458,c1c([nH]cn1)C(F)(F)F,2.6827,52.87,-0.2522,-0.0023,0.2499,0.076136,25.839,-563.209972,-563.20273,-563.201786,-563.243902,9
133459,c1c(ocn1)C(F)(F)F,0.9282,49.1,-0.2757,-0.0302,0.2455,0.063631,24.508,-583.074996,-583.068052,-583.067108,-583.107592,9
133460,c1cnc([nH]1)C(F)(F)F,4.0217,53.07,-0.2475,-0.0014,0.2462,0.076113,25.807,-563.208978,-563.201814,-563.20087,-563.242768,9
133461,c1coc(n1)C(F)(F)F,2.9488,49.26,-0.2716,-0.0306,0.241,0.063353,24.643,-583.072142,-583.065147,-583.064203,-583.105363,9
133462,c1c[nH]cc1C(F)(F)F,4.3244,56.48,-0.2289,0.0242,0.2531,0.087572,27.25,-547.155236,-547.147838,-547.146894,-547.188855,9
133463,c1c(nc[nH]1)C(F)(F)F,5.5238,52.56,-0.2513,0.0094,0.2606,0.076235,25.847,-563.212078,-563.204959,-563.204015,-563.244757,9
133464,c1cocc1C(F)(F)F,2.0127,52.38,-0.2496,-0.005,0.2446,0.074985,25.859,-567.019113,-567.011973,-567.011028,-567.052098,9
133465,c1c(nco1)C(F)(F)F,2.8992,48.48,-0.2756,-0.0223,0.2533,0.063608,24.579,-583.077078,-583.070156,-583.069212,-583.109621,9
133466,c1cn[nH]c1C(F)(F)F,0.1743,52.88,-0.2686,-0.0105,0.258,0.076271,25.733,-563.191956,-563.184803,-563.183859,-563.225053,9
133467,c1cnoc1C(F)(F)F,2.8221,49.57,-0.291,-0.0442,0.2468,0.062941,24.788,-583.038045,-583.031051,-583.030107,-583.070791,9
133468,c1c(onn1)C(F)(F)F,2.0386,46.31,-0.3082,-0.0713,0.2369,0.050294,24.412,-599.07682,-599.069831,-599.068887,-599.109502,9
133469,c1c(cn[nH]1)C(F)(F)F,3.0132,52.36,-0.2699,0.0003,0.2702,0.076306,25.735,-563.194643,-563.187438,-563.186494,-563.230007,9
133470,c1c(nn[nH]1)C(F)(F)F,4.9843,49.0,-0.2886,-0.0241,0.2645,0.064053,24.784,-579.227455,-579.220472,-579.219528,-579.260276,9
133471,c1c(con1)C(F)(F)F,0.8759,48.83,-0.2925,-0.0366,0.2559,0.063012,24.773,-583.040832,-583.033812,-583.032868,-583.074046,9
133472,c1c(nno1)C(F)(F)F,2.6539,45.81,-0.3091,-0.0657,0.2434,0.050286,24.435,-599.079401,-599.072419,-599.071475,-599.112142,9
133473,c1nc(on1)C(F)(F)F,1.0671,45.36,-0.3242,-0.0616,0.2626,0.051293,23.677,-599.095775,-599.088883,-599.087939,-599.12935,9
133474,c1c[nH]nc1C(F)(F)F,4.4851,52.58,-0.2665,-0.0039,0.2626,0.076234,25.779,-563.193318,-563.186181,-563.185237,-563.226666,9
133475,c1[nH]nc(n1)C(F)(F)F,4.904,48.5,-0.2936,-0.0171,0.2765,0.064692,24.538,-579.251133,-579.244179,-579.243235,-579.284213,9
133476,c1c(n[nH]n1)C(F)(F)F,2.1442,48.66,-0.2982,-0.0316,0.2667,0.064746,24.483,-579.232329,-579.225356,-579.224412,-579.265665,9
133477,c1conc1C(F)(F)F,3.4209,49.06,-0.2892,-0.0381,0.2512,0.062884,24.839,-583.038516,-583.031511,-583.030567,-583.071791,9
133478,c1nc(no1)C(F)(F)F,2.5524,44.97,-0.3267,-0.0553,0.2714,0.051413,23.649,-599.098301,-599.091489,-599.090545,-599.130964,9
133479,c1c(non1)C(F)(F)F,2.0032,45.55,-0.3411,-0.0737,0.2673,0.05071,23.937,-599.059501,-599.0526,-599.051655,-599.092917,9
133480,c1(nnon1)C(F)(F)F,0.4014,42.26,-0.3557,-0.1006,0.2551,0.038206,23.377,-615.098097,-615.091269,-615.090325,-615.13099,9
133481,CC#CC#CC(F)(F)F,4.1177,73.32,-0.2643,-0.039,0.2253,0.071413,30.843,-529.807264,-529.797893,-529.796949,-529.844656,9
133482,CC#CC(=O)C(F)(F)F,4.2058,58.81,-0.286,-0.0809,0.2051,0.071049,30.267,-566.97454,-566.965225,-566.964281,-567.012139,9
133483,CC#CC(C)C(F)(F)F,2.2229,66.15,-0.2583,0.0463,0.3046,0.118183,34.173,-532.245956,-532.235921,-532.234977,-532.283609,9
133484,CC#CC(N)C(F)(F)F,1.263,62.53,-0.2562,0.0365,0.2927,0.107447,33.627,-548.287234,-548.277377,-548.276433,-548.32425,9
133485,CC#CC(O)C(F)(F)F,2.7364,59.1,-0.2693,0.0227,0.292,0.094609,32.864,-568.16511,-568.155341,-568.154397,-568.20281,9
133486,CC#CCCC(F)(F)F,2.298,66.54,-0.2531,0.0536,0.3067,0.118643,33.488,-532.246955,-532.236988,-532.236044,-532.284859,9
133487,CC(=O)C#CC(F)(F)F,2.5592,57.73,-0.2833,-0.0809,0.2023,0.070963,30.183,-566.969388,-566.960231,-566.959286,-567.00762,9
133488,C(#CC(F)(F)F)C(=O)N,3.8484,54.0,-0.281,-0.0547,0.2263,0.060683,29.911,-583.040255,-583.031243,-583.030299,-583.079143,9
133489,CC(=O)C(=O)C(F)(F)F,2.2746,48.76,-0.2683,-0.1147,0.1536,0.070421,30.119,-604.145143,-604.136124,-604.135179,-604.180466,9
133490,C(=O)(C(=N)N)C(F)(F)F,4.0943,50.44,-0.2665,-0.0869,0.1796,0.072822,30.391,-600.319314,-600.310691,-600.309747,-600.353339,9
133491,CC(=N)OCC(F)(F)F,0.2938,56.47,-0.2808,0.0181,0.2989,0.107281,31.788,-585.460044,-585.450816,-585.449872,-585.495638,9
133492,CC(=O)CCC(F)(F)F,2.5246,58.43,-0.258,-0.0215,0.2365,0.117834,33.063,-569.428343,-569.418623,-569.417679,-569.46556,9
133493,CC(=O)NCC(F)(F)F,3.2517,55.72,-0.2588,0.0197,0.2785,0.107576,32.24,-585.493751,-585.484242,-585.483298,-585.530605,9
133494,CC(=O)OCC(F)(F)F,2.2161,51.92,-0.2881,0.0005,0.2886,0.09517,30.806,-605.368971,-605.359834,-605.358889,-605.404901,9
133495,C(CC(F)(F)F)C(=O)N,3.7662,54.78,-0.2591,0.0223,0.2814,0.107718,32.729,-585.499462,-585.489904,-585.488959,-585.536264,9
133496,C(C(F)(F)F)NC(=O)N,3.4609,51.85,-0.263,0.0451,0.308,0.097153,31.975,-601.555515,-601.546329,-601.545385,-601.591499,9
133497,C(C(F)(F)F)OC(=O)N,2.7395,48.08,-0.2849,0.0435,0.3284,0.084923,30.452,-621.43402,-621.42522,-621.424276,-621.469157,9
133498,CC(=O)C(O)C(F)(F)F,2.6928,51.27,-0.2889,-0.0471,0.2417,0.094548,31.772,-605.349594,-605.340535,-605.339591,-605.384286,9
133499,CC(C(C)=O)C(F)(F)F,2.625,58.03,-0.2602,-0.0298,0.2305,0.117797,33.672,-569.424434,-569.414778,-569.413834,-569.460055,9
133500,CC(C(N)=O)C(F)(F)F,2.3447,54.39,-0.2613,0.0141,0.2754,0.107948,32.978,-585.497917,-585.488714,-585.48777,-585.532711,9
133501,NC(C(N)=O)C(F)(F)F,2.8992,50.98,-0.2536,0.0083,0.2619,0.097201,32.416,-601.540855,-601.531843,-601.530899,-601.575291,9
133502,NC(=O)C(O)C(F)(F)F,3.5575,47.67,-0.2871,-0.002,0.2851,0.084834,30.981,-621.423548,-621.41499,-621.414045,-621.457319,9
133503,C1CC1C#CC(F)(F)F,3.6186,64.89,-0.2682,0.0094,0.2776,0.096521,30.032,-531.009824,-531.00121,-531.000266,-531.046691,9
133504,FC(F)(F)C#CC1CN1,2.129,61.43,-0.2623,-0.0066,0.2556,0.085375,29.018,-547.046507,-547.038069,-547.037125,-547.082306,9
133505,FC(F)(F)C#CC1CO1,2.8353,57.25,-0.2881,-0.017,0.2711,0.072394,28.286,-566.923632,-566.915271,-566.914327,-566.959878,9
133506,C#CCC#CC(F)(F)F,2.7844,60.8,-0.2811,0.0007,0.2818,0.071325,30.659,-529.780879,-529.771918,-529.770974,-529.81719,9
133507,C(C#CC(F)(F)F)C#N,3.3367,55.98,-0.3169,-0.0197,0.2972,0.060998,28.61,-545.884994,-545.876386,-545.875442,-545.92205,9
133508,C(C=O)C#CC(F)(F)F,1.6169,57.06,-0.2752,-0.0486,0.2265,0.070968,29.648,-566.96225,-566.953184,-566.95224,-567.000827,9
133509,FC(F)(F)C(=N)N1CC1,3.8917,57.15,-0.2605,-0.014,0.2465,0.097165,29.312,-564.339638,-564.331407,-564.330463,-564.373802,9
133510,C1CC1C(=O)C(F)(F)F,2.9478,56.05,-0.2755,-0.0499,0.2256,0.096288,29.594,-568.192926,-568.184484,-568.18354,-568.227788,9
133511,FC(F)(F)C(=O)C1CN1,1.7103,52.86,-0.2762,-0.0646,0.2116,0.085258,28.483,-584.230234,-584.222021,-584.221077,-584.264546,9
133512,FC(F)(F)C(=O)C1CO1,2.6747,48.85,-0.2834,-0.0713,0.2121,0.072034,27.95,-604.102619,-604.094403,-604.093459,-604.137084,9
133513,C1CN1C(=O)C(F)(F)F,3.6058,53.05,-0.2736,-0.0294,0.2442,0.084862,28.559,-584.237506,-584.229275,-584.22833,-584.271656,9
133514,C#CCC(=O)C(F)(F)F,2.092,53.65,-0.2767,-0.0581,0.2186,0.070443,30.528,-566.962562,-566.953594,-566.95265,-566.999291,9
133515,C(=N)NC(=N)C(F)(F)F,4.7103,54.82,-0.264,-0.0317,0.2323,0.086323,29.596,-580.436024,-580.42761,-580.426666,-580.470402,9
133516,C(=O)NC(=N)C(F)(F)F,3.681,50.27,-0.2777,-0.0503,0.2274,0.073772,28.567,-600.333714,-600.325436,-600.324492,-600.368167,9
133517,C(=N)NC(=O)C(F)(F)F,4.8081,51.68,-0.2664,-0.0457,0.2206,0.073483,28.929,-600.325882,-600.317352,-600.316408,-600.361304,9
133518,C(=O)NC(=O)C(F)(F)F,4.4279,46.99,-0.2781,-0.065,0.2131,0.060936,27.935,-620.223531,-620.215144,-620.2142,-620.260025,9
133519,FC(F)(F)C(=O)OC=N,2.0382,47.84,-0.3013,-0.0591,0.2421,0.060502,27.904,-620.20185,-620.193432,-620.192488,-620.236832,9
133520,C#CC(C#C)C(F)(F)F,1.5928,58.12,-0.2818,0.0139,0.2958,0.070739,31.298,-529.77959,-529.770838,-529.769894,-529.813546,9
133521,FC(F)(F)C(C#C)C#N,3.3155,53.51,-0.3074,-0.0099,0.2975,0.060303,29.295,-545.88235,-545.87393,-545.872986,-545.916187,9
133522,CC(C)(C#C)C(F)(F)F,1.896,62.91,-0.276,0.0396,0.3156,0.117463,35.184,-532.235587,-532.22603,-532.225086,-532.269669,9
133523,CC(C)(C#N)C(F)(F)F,3.6785,58.05,-0.3354,0.0183,0.3537,0.107169,33.145,-548.34115,-548.331941,-548.330997,-548.375061,9
133524,CC(N)(C#C)C(F)(F)F,0.7309,59.36,-0.2631,0.0338,0.2968,0.106606,34.673,-548.278834,-548.26945,-548.268506,-548.312684,9
133525,CC(N)(C#N)C(F)(F)F,3.6603,54.57,-0.2853,0.0131,0.2984,0.096161,32.738,-564.383309,-564.374228,-564.373283,-564.417051,9
133526,CC(O)(C#C)C(F)(F)F,1.5467,56.01,-0.2846,0.021,0.3056,0.093747,33.893,-568.158808,-568.149535,-568.148591,-568.192655,9
133527,CC(O)(C#N)C(F)(F)F,2.384,51.35,-0.3256,0.0001,0.3257,0.083269,31.915,-584.26219,-584.253246,-584.252302,-584.295917,9
133528,CC(C)(C=O)C(F)(F)F,1.9063,57.72,-0.2667,-0.0387,0.2281,0.117322,34.123,-569.414895,-569.40527,-569.404326,-569.449643,9
133529,CC(O)(C=O)C(F)(F)F,2.0773,51.19,-0.2662,-0.047,0.2192,0.093595,32.773,-605.33609,-605.326812,-605.325868,-605.370508,9
133530,FC(F)(F)C(C=O)C#C,1.9175,54.16,-0.2724,-0.0537,0.2187,0.070584,30.315,-566.960683,-566.951857,-566.950913,-566.995406,9
133531,CC1(CCC1)C(F)(F)F,2.0555,63.95,-0.3091,0.0864,0.3955,0.143466,33.007,-533.462717,-533.453927,-533.452983,-533.496321,9
133532,CC1(CCN1)C(F)(F)F,2.9586,60.49,-0.2376,0.0687,0.3063,0.132287,32.23,-549.50267,-549.494013,-549.493069,-549.536271,9
133533,CC1(CCO1)C(F)(F)F,2.5651,57.05,-0.2645,0.07,0.3345,0.119634,31.322,-569.385011,-569.376456,-569.375511,-569.41854,9
133534,CC1(COC1)C(F)(F)F,1.7726,56.9,-0.26,0.067,0.3269,0.119823,31.055,-569.378912,-569.370301,-569.369357,-569.412946,9
133535,C1CC(C1)(C(F)(F)F)N,0.9147,60.48,-0.254,0.0832,0.3373,0.132713,32.519,-549.508537,-549.499895,-549.49895,-549.54192,9
133536,C1C(CO1)(C(F)(F)F)N,1.6858,53.5,-0.2601,0.0573,0.3174,0.108954,30.629,-585.423114,-585.414646,-585.413702,-585.456786,9
133537,C1CC(C1)(C(F)(F)F)O,1.5211,57.11,-0.2791,0.0736,0.3527,0.119965,31.683,-569.38826,-569.379853,-569.378909,-569.421446,9
133538,C1C(CN1)(C(F)(F)F)O,1.3164,53.63,-0.2335,0.0694,0.3029,0.108673,30.867,-585.422345,-585.413909,-585.412965,-585.456035,9
133539,C1C(CO1)(C(F)(F)F)O,1.3877,50.21,-0.2649,0.0532,0.3181,0.096093,29.846,-605.302002,-605.293743,-605.292799,-605.335449,9
133540,C#CC1(CC1)C(F)(F)F,2.1196,60.6,-0.2622,0.033,0.2951,0.095645,31.146,-531.013604,-531.005232,-531.004287,-531.046915,9
133541,C1CC1(C#N)C(F)(F)F,3.9496,55.59,-0.3131,0.0108,0.3239,0.085367,29.016,-547.118268,-547.110242,-547.109298,-547.151491,9
133542,FC(F)(F)C1(CN1)C#C,1.2166,57.2,-0.2679,0.0203,0.2882,0.08435,30.143,-547.049057,-547.040852,-547.039908,-547.082289,9
133543,FC(F)(F)C1(CN1)C#N,4.0889,52.23,-0.3013,-0.003,0.2982,0.073959,28.118,-563.151835,-563.143956,-563.143012,-563.184966,9
133544,FC(F)(F)C1(CO1)C#C,2.282,53.58,-0.2836,0.0021,0.2857,0.071388,29.444,-566.927362,-566.9192,-566.918256,-566.960722,9
133545,FC(F)(F)C1(CO1)C#N,3.3068,48.75,-0.3271,-0.0229,0.3042,0.060978,27.456,-583.027878,-583.020046,-583.019101,-583.061078,9
133546,C1CC1(C=O)C(F)(F)F,3.9558,55.57,-0.2679,-0.034,0.234,0.095813,29.849,-568.194009,-568.185752,-568.184808,-568.227324,9
133547,FC(F)(F)C1(CN1)C=O,3.203,51.87,-0.2697,-0.0434,0.2263,0.084471,28.997,-584.230113,-584.221957,-584.221013,-584.263451,9
133548,FC(F)(F)C1(CO1)C=O,3.1494,48.52,-0.2801,-0.058,0.2221,0.071462,28.318,-604.106352,-604.098248,-604.097304,-604.139768,9
133549,FC(F)(F)C12CC(C1)C2,2.2785,61.51,-0.3151,0.0958,0.4109,0.121904,28.465,-532.213625,-532.206178,-532.205234,-532.246369,9
133550,FC(F)(F)C12CC(C1)N2,2.633,58.11,-0.2539,0.0798,0.3337,0.110311,27.828,-548.244591,-548.237223,-548.236279,-548.277304,9
133551,FC(F)(F)C12CC(C1)O2,2.9179,54.46,-0.2575,0.0676,0.325,0.097007,27.539,-568.120229,-568.112866,-568.111922,-568.152935,9
133552,FC(F)(F)C12CN(C1)C2,0.4317,57.71,-0.2479,0.0751,0.323,0.110332,27.648,-548.234361,-548.227003,-548.226058,-548.267145,9
133553,FC(F)(F)C12CC1CC2,2.238,61.08,-0.277,0.0826,0.3596,0.121393,29.423,-532.236101,-532.228337,-532.227393,-532.268938,9
133554,FC(F)(F)C12CC1CN2,2.9674,57.72,-0.2414,0.0673,0.3087,0.110008,28.662,-548.270856,-548.263248,-548.262303,-548.303581,9
133555,FC(F)(F)C12CC1CO2,2.8906,54.18,-0.2582,0.0538,0.3121,0.097108,27.925,-568.145386,-568.137864,-568.13692,-568.17805,9
133556,FC(F)(F)C12CC1OC2,0.9748,53.94,-0.2564,0.0578,0.3141,0.097212,27.855,-568.146504,-568.138997,-568.138052,-568.179244,9
133557,FC(F)(F)C12CCC1N2,3.1846,57.64,-0.274,0.0715,0.3454,0.10993,28.567,-548.275774,-548.268136,-548.267191,-548.308613,9
133558,FC(F)(F)C12CCC1O2,2.6815,54.18,-0.2771,0.0605,0.3377,0.096876,28.069,-568.153827,-568.146243,-568.145299,-568.18659,9
133559,FC(F)(F)C12CN1CC2,2.7808,57.43,-0.2548,0.0644,0.3192,0.10974,28.516,-548.270266,-548.262657,-548.261713,-548.302986,9
133560,C1CC=C(C1)C(F)(F)F,2.5771,63.24,-0.2604,-0.003,0.2575,0.121771,29.514,-532.279993,-532.271929,-532.270984,-532.313612,9
133561,C1C=C(CO1)C(F)(F)F,1.5644,56.62,-0.2511,-0.016,0.2351,0.097447,27.928,-568.1934,-568.185471,-568.184527,-568.227167,9
133562,FC(F)(F)C1=NCCN1,3.4817,55.75,-0.2384,-0.0034,0.235,0.099164,27.939,-564.381446,-564.373672,-564.372728,-564.414867,9
133563,C1COC(=N1)C(F)(F)F,3.3191,52.08,-0.2695,-0.0104,0.2591,0.086567,26.817,-584.258742,-584.25101,-584.250065,-584.292492,9
133564,FC(F)(F)C1C2CC1C2,2.2018,61.71,-0.3172,0.0977,0.415,0.122316,27.941,-532.206334,-532.199033,-532.198088,-532.239891,9
133565,FC(F)(F)C1C2CC1O2,0.8922,54.32,-0.2567,0.0771,0.3338,0.097494,26.989,-568.11558,-568.108384,-568.10744,-568.148627,9
133566,FC(F)(F)C1C2CN1C2,2.6904,58.31,-0.2474,0.0655,0.3129,0.110619,27.171,-548.226589,-548.219411,-548.218467,-548.259722,9
133567,FC(F)(F)C1C2CCC12,2.3635,60.95,-0.2725,0.079,0.3515,0.121892,28.871,-532.229037,-532.221451,-532.220506,-532.262126,9
133568,FC(F)(F)C1C2CCN12,1.9221,57.44,-0.249,0.0721,0.3211,0.110184,28.035,-548.261969,-548.254548,-548.253604,-548.294661,9
133569,FC(F)(F)C1C2COC12,2.9685,53.96,-0.2532,0.065,0.3182,0.097635,27.295,-568.140969,-568.133631,-568.132687,-568.173808,9
133570,FC(F)(F)C1CC(=N)O1,1.7917,52.62,-0.2835,0.011,0.2945,0.085631,27.771,-584.250976,-584.24328,-584.242336,-584.284186,9
133571,C1C(CC1=O)C(F)(F)F,1.3663,54.95,-0.258,-0.0334,0.2246,0.09614,29.137,-568.207895,-568.199857,-568.198913,-568.241651,9
133572,FC(F)(F)C1CC(=O)O1,3.2185,47.76,-0.2966,-0.0088,0.2878,0.073616,26.746,-604.154856,-604.147335,-604.146391,-604.187936,9
133573,CC1(C)CC1C(F)(F)F,2.2714,65.03,-0.2858,0.0788,0.3646,0.142676,34.263,-533.461126,-533.451949,-533.451005,-533.495207,9
133574,CC1(O)CC1C(F)(F)F,1.4337,57.99,-0.2677,0.0698,0.3374,0.118826,33.151,-569.385648,-569.376734,-569.37579,-569.419588,9
133575,CC1(C)NC1C(F)(F)F,3.1101,61.75,-0.2633,0.0619,0.3252,0.131017,33.554,-549.501933,-549.492766,-549.491821,-549.536419,9
133576,CC1(C)OC1C(F)(F)F,2.5329,58.09,-0.2838,0.0704,0.3543,0.118042,32.968,-569.384296,-569.375126,-569.374181,-569.418893,9
133577,FC(F)(F)C1CC1C#C,2.1746,60.69,-0.2579,0.0365,0.2945,0.096032,30.646,-531.012624,-531.004302,-531.003358,-531.046172,9
133578,FC(F)(F)C1CC1C#N,4.7764,55.65,-0.3098,0.0144,0.3243,0.085786,28.515,-547.118369,-547.110424,-547.109479,-547.151731,9
133579,FC(F)(F)C1NC1C#C,2.9159,57.46,-0.2662,0.0209,0.2871,0.084554,29.754,-547.04728,-547.039078,-547.038134,-547.080918,9
133580,FC(F)(F)C1NC1C#N,5.3337,52.45,-0.3049,-0.0026,0.3023,0.07417,27.736,-563.151191,-563.143337,-563.142393,-563.184651,9
133581,FC(F)(F)C1OC1C#C,2.1137,53.77,-0.2799,0.0013,0.2812,0.071659,29.014,-566.926327,-566.918191,-566.917247,-566.96002,9
133582,FC(F)(F)C1OC1C#N,3.8311,48.88,-0.3268,-0.0245,0.3024,0.061261,27.017,-583.02772,-583.019936,-583.018992,-583.061179,9
133583,FC(F)(F)C1CC1C=O,3.1171,56.03,-0.2585,-0.0308,0.2277,0.096235,29.49,-568.192541,-568.184273,-568.183328,-568.226577,9
133584,FC(F)(F)C1CN1C=O,2.8786,52.84,-0.2685,-0.0089,0.2596,0.084828,28.299,-584.240896,-584.232822,-584.231878,-584.274579,9
133585,FC(F)(F)C1NC1C=O,3.3592,52.48,-0.2631,-0.0409,0.2222,0.084687,28.668,-584.228318,-584.220141,-584.219197,-584.262559,9
133586,FC(F)(F)C1OC1C=O,1.7436,48.92,-0.2753,-0.056,0.2193,0.07175,27.946,-604.105392,-604.097287,-604.096343,-604.139682,9
133587,FC(F)(F)C1CC2CC12,2.3374,60.6,-0.2694,0.0811,0.3505,0.121755,29.013,-532.233119,-532.225516,-532.224572,-532.265821,9
133588,FC(F)(F)C1CC2CN12,2.4037,57.17,-0.2489,0.0704,0.3193,0.110022,28.186,-548.266737,-548.259253,-548.258309,-548.299359,9
133589,FC(F)(F)C1CC2NC12,3.5916,57.46,-0.2395,0.0703,0.3098,0.110072,28.305,-548.268828,-548.261311,-548.260366,-548.301583,9
133590,FC(F)(F)C1CC2OC12,3.2328,53.68,-0.2685,0.0721,0.3406,0.097218,27.55,-568.152556,-568.145132,-568.144188,-568.185267,9
133591,FC(F)(F)C1NC2CC12,3.1495,57.18,-0.2299,0.0655,0.2954,0.110092,28.484,-548.264527,-548.257033,-548.256088,-548.297112,9
133592,FC(F)(F)C1OC2CC12,2.8374,53.72,-0.2575,0.0599,0.3174,0.097325,27.573,-568.144315,-568.13695,-568.136006,-568.176858,9
133593,FC(F)(F)C1CC=CC1,2.0562,61.94,-0.2497,0.0175,0.2672,0.122088,29.179,-532.279682,-532.271862,-532.270918,-532.312827,9
133594,FC(F)(F)C1CN=CN1,2.07,54.35,-0.2366,0.0178,0.2545,0.099302,27.677,-564.386829,-564.379243,-564.378299,-564.419737,9
133595,FC(F)(F)C1CN=CO1,1.3713,50.66,-0.2696,0.0063,0.2758,0.086924,26.406,-584.264994,-584.25759,-584.256645,-584.297893,9
133596,FC(F)(F)C1CCC1=O,3.4428,54.91,-0.2615,-0.0394,0.2221,0.096257,29.023,-568.20462,-568.19647,-568.195526,-568.238687,9
133597,FC(F)(F)C1CNC1=O,4.1575,51.78,-0.2689,0.0162,0.2851,0.085944,28.133,-584.273932,-584.265984,-584.26504,-584.30743,9
133598,FC(F)(F)C1COC1=N,2.671,52.23,-0.2808,0.0072,0.288,0.085932,27.598,-584.248475,-584.240748,-584.239804,-584.281725,9
133599,FC(F)(F)C1COC1=O,3.5537,47.51,-0.2968,-0.0123,0.2845,0.073984,26.53,-604.151883,-604.144323,-604.143379,-604.185077,9
133600,FC(F)(F)C1NCC1=O,3.618,51.61,-0.2644,-0.0453,0.2191,0.084971,28.27,-584.239223,-584.231251,-584.230307,-584.272853,9
133601,FC(F)(F)C1OCC1=O,1.8088,48.13,-0.2829,-0.0545,0.2284,0.072344,27.266,-604.116299,-604.108486,-604.107542,-604.149772,9
133602,FC(F)(F)C1CCC=C1,2.173,62.03,-0.2549,0.0108,0.2657,0.121987,29.235,-532.279041,-532.271173,-532.270229,-532.312247,9
133603,FC(F)(F)C1CNC=N1,3.8924,54.89,-0.2362,0.0142,0.2504,0.09943,27.669,-564.386613,-564.378982,-564.378037,-564.419667,9
133604,FC(F)(F)C1COC=N1,2.3085,50.79,-0.2699,0.0025,0.2724,0.087097,26.35,-584.265469,-584.258047,-584.257103,-584.298462,9
133605,FC(F)(F)C1NCC=C1,3.0227,59.1,-0.2294,0.0076,0.237,0.110272,28.844,-548.316196,-548.308348,-548.307403,-548.349419,9
133606,FC(F)(F)C1OCC=C1,2.7976,55.56,-0.2555,-0.0022,0.2532,0.097599,27.745,-568.194934,-568.187267,-568.186323,-568.228057,9
133607,C1CCC(C1)C(F)(F)F,2.1757,63.72,-0.3295,0.0742,0.4037,0.146035,30.72,-533.487363,-533.479169,-533.478225,-533.521102,9
133608,FC(F)(F)C1CCCN1,1.3053,59.98,-0.2296,0.0798,0.3094,0.134806,30.105,-549.526137,-549.517959,-549.517015,-549.559729,9
133609,FC(F)(F)C1CCCO1,2.7935,57.02,-0.2648,0.0785,0.3433,0.121915,29.186,-569.405896,-569.397886,-569.396941,-569.439434,9
133610,FC(F)(F)C1CCOC1,1.3386,56.76,-0.2616,0.0725,0.3341,0.122225,29.028,-569.404112,-569.396135,-569.395191,-569.437796,9
133611,FC(F)(F)C1COCO1,1.1181,49.96,-0.2776,0.0742,0.3518,0.098256,27.387,-605.325368,-605.317656,-605.316711,-605.358645,9
133612,C1COC(O1)C(F)(F)F,2.2702,49.89,-0.2785,0.0784,0.3569,0.097881,27.556,-605.325892,-605.317931,-605.316987,-605.360269,9
133613,C#CC#CCC(F)(F)F,1.6095,68.07,-0.2572,-0.0277,0.2295,0.072066,30.328,-529.806269,-529.797677,-529.796733,-529.840719,9
133614,C(C#CC#N)C(F)(F)F,4.0403,61.12,-0.3026,-0.0569,0.2457,0.061736,28.186,-545.904666,-545.896425,-545.89548,-545.939007,9
133615,C(C#CC=O)C(F)(F)F,1.9609,58.49,-0.2768,-0.0728,0.2041,0.071735,29.305,-566.97177,-566.962894,-566.96195,-567.007622,9
133616,C#CC(=O)CC(F)(F)F,4.1204,54.69,-0.2838,-0.0746,0.2091,0.070942,30.106,-566.970591,-566.961886,-566.960942,-567.005415,9
133617,C(C(=O)C#N)C(F)(F)F,2.1486,49.58,-0.318,-0.1058,0.2122,0.060286,28.322,-583.068038,-583.05963,-583.058686,-583.102647,9
133618,C(C(=O)C=O)C(F)(F)F,1.5682,48.68,-0.2711,-0.1131,0.158,0.070879,29.124,-604.146523,-604.137851,-604.136906,-604.181984,9
133619,CC(C)(C)CC(F)(F)F,2.03,67.82,-0.3236,0.0665,0.3901,0.165102,37.376,-534.679822,-534.669843,-534.668899,-534.714975,9
133620,C(C(F)(F)F)C(F)(F)F,1.7398,37.56,-0.3806,0.0815,0.462,0.058136,27.742,-714.568061,-714.560153,-714.559209,-714.602138,9
133621,CC(C)(CC(F)(F)F)O,2.5084,60.92,-0.2738,0.057,0.3308,0.140927,36.558,-570.607745,-570.597781,-570.596837,-570.642962,9
133622,CC1(CC1)CC(F)(F)F,1.9798,64.58,-0.2795,0.0779,0.3574,0.14315,33.576,-533.459254,-533.450266,-533.449322,-533.493621,9
133623,CC1(CC(F)(F)F)CN1,2.0919,61.06,-0.2531,0.0716,0.3247,0.131875,32.667,-549.501529,-549.492673,-549.491729,-549.535977,9
133624,CC1(CC(F)(F)F)CO1,0.6717,57.35,-0.2758,0.0751,0.3509,0.118894,32.034,-569.384382,-569.375552,-569.374608,-569.418907,9
133625,C1CC1(CC(F)(F)F)O,2.8434,57.72,-0.2637,0.0626,0.3263,0.119146,32.511,-569.381806,-569.373022,-569.372078,-569.416155,9
133626,C1CC(C1)CC(F)(F)F,2.079,64.86,-0.3057,0.0849,0.3906,0.14448,31.624,-533.459299,-533.450712,-533.449768,-533.493665,9
133627,FC(F)(F)CC1CCO1,3.4567,57.92,-0.2559,0.0744,0.3302,0.120482,29.97,-569.379214,-569.370742,-569.369798,-569.413927,9
133628,C1C(CO1)CC(F)(F)F,1.4845,57.36,-0.2529,0.0729,0.3258,0.120706,29.804,-569.376092,-569.367636,-569.366692,-569.410741,9
133629,C1CN(C1)CC(F)(F)F,2.5899,62.28,-0.2287,0.0784,0.3071,0.132725,30.595,-549.492446,-549.483984,-549.48304,-549.526649,9
133630,C1CC1CCC(F)(F)F,2.2152,65.06,-0.2862,0.0884,0.3746,0.143782,32.67,-533.456379,-533.447373,-533.446428,-533.491578,9
133631,FC(F)(F)CCC1CO1,2.3795,58.16,-0.2757,0.0927,0.3684,0.11977,30.927,-569.378602,-569.369829,-569.368885,-569.413735,9
133632,C1CN1CCC(F)(F)F,2.1517,62.17,-0.2443,0.0858,0.3302,0.132077,31.583,-549.489181,-549.480384,-549.47944,-549.524066,9
133633,C1CC1NCC(F)(F)F,2.7275,61.75,-0.2291,0.0707,0.2998,0.132295,32.282,-549.489683,-549.48081,-549.479866,-549.524593,9
133634,C1CC1OCC(F)(F)F,1.5719,58.35,-0.2563,0.0776,0.3339,0.119444,31.197,-569.366177,-569.35751,-569.356566,-569.400764,9
133635,C#CCCCC(F)(F)F,1.7357,63.82,-0.2684,0.0461,0.3146,0.11876,33.322,-532.235845,-532.226415,-532.225471,-532.271454,9
133636,C(CC#N)CC(F)(F)F,3.3305,58.92,-0.3301,0.0243,0.3544,0.108582,31.19,-548.343218,-548.334174,-548.33323,-548.378625,9
133637,C#CCNCC(F)(F)F,2.4692,59.67,-0.25,0.0336,0.2835,0.107854,32.51,-548.268774,-548.25962,-548.258676,-548.304125,9
133638,C(C#N)NCC(F)(F)F,2.4078,54.92,-0.2723,0.0122,0.2845,0.097511,30.515,-564.375637,-564.366835,-564.365891,-564.410792,9
133639,C#CCOCC(F)(F)F,2.7091,57.89,-0.2726,0.0173,0.2899,0.09435,31.639,-568.139842,-568.130595,-568.129651,-568.175567,9
133640,C(C#N)OCC(F)(F)F,4.3125,53.0,-0.3077,-0.007,0.3007,0.084061,29.6,-584.243696,-584.234807,-584.233863,-584.279286,9
133641,C(CC=O)CC(F)(F)F,1.7957,59.2,-0.2592,-0.0302,0.2291,0.118565,32.145,-569.413103,-569.403637,-569.402693,-569.44953,9
133642,C(CNC=O)C(F)(F)F,4.062,55.32,-0.2627,0.0182,0.2809,0.108513,31.397,-585.484878,-585.475697,-585.474753,-585.520766,9
133643,FC(F)(F)CCOC=N,2.0154,57.54,-0.2726,0.0122,0.2848,0.107688,31.235,-585.45198,-585.442583,-585.441639,-585.489212,9
133644,C(COC=O)C(F)(F)F,1.9518,52.79,-0.2907,-0.0037,0.2869,0.095722,30.104,-605.354752,-605.345771,-605.344827,-605.390781,9
133645,C(C=O)NCC(F)(F)F,1.9963,55.54,-0.253,-0.0358,0.2172,0.10731,31.396,-585.44628,-585.437081,-585.436137,-585.482309,9
133646,C(C=O)OCC(F)(F)F,1.9547,52.64,-0.2689,-0.0391,0.2298,0.094012,30.679,-605.320525,-605.311179,-605.310235,-605.357031,9
133647,CC(C)C#CC(F)(F)F,3.3409,66.79,-0.2875,0.0148,0.3023,0.118492,33.864,-532.233086,-532.223302,-532.222358,-532.270551,9
133648,CC(O)C#CC(F)(F)F,2.4492,59.47,-0.2896,-0.004,0.2856,0.09484,32.629,-568.153286,-568.143756,-568.142812,-568.191319,9
133649,CC(C)C(=O)C(F)(F)F,2.5013,58.21,-0.273,-0.0514,0.2216,0.118114,33.606,-569.41173,-569.402054,-569.401109,-569.447449,9
133650,CC(O)C(=O)C(F)(F)F,1.2649,51.67,-0.2848,-0.0676,0.2172,0.094469,32.103,-605.336844,-605.32763,-605.326685,-605.371928,9
133651,CN(C)C(=N)C(F)(F)F,2.0714,60.76,-0.2311,0.0037,0.2347,0.120012,33.132,-565.569258,-565.5598,-565.558856,-565.604017,9
133652,CN(C)C(=O)C(F)(F)F,3.9033,56.59,-0.2593,-0.0046,0.2547,0.107388,32.433,-585.470666,-585.461091,-585.460147,-585.506262,9
133653,CC(C)C(C)C(F)(F)F,2.0307,67.76,-0.3256,0.0807,0.4063,0.165446,37.147,-534.678032,-534.667875,-534.666931,-534.713662,9
133654,CC(C)C(N)C(F)(F)F,0.8751,64.0,-0.2567,0.0707,0.3275,0.154918,36.622,-550.72478,-550.714809,-550.713865,-550.759763,9
133655,CC(C)C(O)C(F)(F)F,1.718,60.6,-0.2875,0.0626,0.3501,0.141979,35.879,-570.603401,-570.593533,-570.592588,-570.638365,9
133656,CC(N(C)C)C(F)(F)F,2.3901,64.58,-0.2182,0.0713,0.2896,0.153774,36.264,-550.706847,-550.696793,-550.695849,-550.742013,9
133657,CC(O)C(C)C(F)(F)F,2.8447,60.74,-0.2735,0.0678,0.3412,0.141455,36.225,-570.603937,-570.593841,-570.592897,-570.63942,9
133658,CC(O)C(N)C(F)(F)F,1.9248,57.26,-0.2595,0.0679,0.3273,0.13077,35.662,-586.649183,-586.639303,-586.638358,-586.684289,9
133659,CC(O)C(O)C(F)(F)F,1.9889,53.91,-0.2702,0.0564,0.3266,0.117917,34.893,-606.526038,-606.516279,-606.515335,-606.561307,9
133660,CC(C)CCC(F)(F)F,2.2538,68.44,-0.3258,0.0757,0.4015,0.165726,36.468,-534.68044,-534.670309,-534.669365,-534.716605,9
133661,CC(C)NCC(F)(F)F,2.8046,65.38,-0.2339,0.0686,0.3025,0.154325,36.018,-550.716151,-550.70615,-550.705205,-550.751981,9
133662,CC(C)OCC(F)(F)F,2.447,62.11,-0.2682,0.0746,0.3428,0.141539,35.014,-570.595125,-570.585257,-570.584313,-570.630975,9
133663,CC(O)CCC(F)(F)F,2.2562,61.44,-0.2772,0.0641,0.3413,0.142069,35.292,-570.607692,-570.597805,-570.596861,-570.643747,9
133664,NC(C1CC1)C(F)(F)F,0.9583,60.93,-0.2554,0.0832,0.3386,0.132594,32.929,-549.500981,-549.492043,-549.491099,-549.535218,9
133665,NC(C1CN1)C(F)(F)F,1.0211,57.5,-0.2532,0.0711,0.3242,0.1213,31.963,-565.539747,-565.530889,-565.529945,-565.574375,9
133666,NC(C1CO1)C(F)(F)F,3.6377,53.86,-0.2601,0.0619,0.322,0.10871,31.099,-585.419851,-585.411259,-585.410314,-585.453766,9
133667,OC(C1CC1)C(F)(F)F,2.0144,57.56,-0.2844,0.0709,0.3554,0.11955,32.309,-569.379145,-569.370214,-569.36927,-569.413648,9
133668,OC(C1CN1)C(F)(F)F,0.7771,54.2,-0.261,0.0622,0.3232,0.108376,31.273,-585.417354,-585.408579,-585.407635,-585.451867,9
133669,OC(C1CO1)C(F)(F)F,2.661,50.41,-0.2901,0.07,0.3601,0.096259,29.904,-605.302259,-605.29395,-605.293006,-605.335921,9
133670,CC(C1CC1)C(F)(F)F,2.0698,64.42,-0.2903,0.0866,0.3768,0.143306,33.468,-533.457959,-533.448891,-533.447947,-533.492278,9
133671,CC(C1CN1)C(F)(F)F,1.431,60.91,-0.2542,0.0655,0.3198,0.132088,32.495,-549.496516,-549.487567,-549.486622,-549.530893,9
133672,CC(C1CO1)C(F)(F)F,0.3618,57.4,-0.2786,0.0862,0.3649,0.119171,31.795,-569.379029,-569.37011,-569.369166,-569.413617,9
133673,CC(N1CC1)C(F)(F)F,2.5359,61.72,-0.2487,0.0779,0.3265,0.131402,32.463,-549.490592,-549.481729,-549.480785,-549.524578,9
133674,NC(CC#C)C(F)(F)F,0.5405,59.52,-0.2587,0.0484,0.3071,0.107554,33.555,-548.279488,-548.270177,-548.269233,-548.314164,9
133675,NC(CC#N)C(F)(F)F,1.44,54.8,-0.2739,0.0172,0.2911,0.097154,31.498,-564.386435,-564.377517,-564.376572,-564.420836,9
133676,OC(CC#C)C(F)(F)F,1.2992,56.17,-0.2719,0.0401,0.3119,0.094628,32.786,-568.157236,-568.148028,-568.147084,-568.191965,9
133677,OC(CC#N)C(F)(F)F,3.0045,51.5,-0.314,0.0182,0.3321,0.084429,30.632,-584.263507,-584.25472,-584.253776,-584.297939,9
133678,CC(CC#C)C(F)(F)F,1.5177,62.95,-0.272,0.0447,0.3167,0.118289,34.043,-532.237521,-532.228056,-532.227112,-532.272447,9
133679,CC(CC#N)C(F)(F)F,1.9843,58.11,-0.3331,0.023,0.3561,0.107995,31.96,-548.344593,-548.335485,-548.334541,-548.37939,9
133680,NC(CC(F)(F)F)C#N,2.744,54.95,-0.275,0.0138,0.2888,0.09725,31.403,-564.382331,-564.373418,-564.372474,-564.417058,9
133681,OC(CC(F)(F)F)C#C,2.8021,56.46,-0.2808,0.0199,0.3007,0.094678,32.686,-568.155618,-568.14641,-568.145466,-568.190581,9
133682,OC(CC(F)(F)F)C#N,1.6115,51.66,-0.3196,-0.002,0.3176,0.084313,30.67,-584.259993,-584.251158,-584.250214,-584.294673,9
133683,CC(CC(F)(F)F)C#C,2.1481,63.19,-0.2682,0.0471,0.3153,0.118367,33.909,-532.234766,-532.225345,-532.224401,-532.269856,9
133684,CC(CC(F)(F)F)C#N,4.3654,58.33,-0.3272,0.0266,0.3538,0.10809,31.855,-548.341914,-548.332832,-548.331888,-548.376856,9
133685,OC(CC(F)(F)F)C=O,2.4368,52.01,-0.2884,-0.0526,0.2358,0.094971,30.955,-605.339539,-605.33068,-605.329735,-605.374469,9
133686,CC(CC(F)(F)F)C=O,3.5277,58.51,-0.2569,-0.0271,0.2297,0.118278,32.783,-569.413637,-569.404257,-569.403313,-569.448993,9
133687,CN(CC(F)(F)F)C=O,3.0353,56.21,-0.2596,0.015,0.2746,0.107996,31.411,-585.477865,-585.468682,-585.467738,-585.513305,9
133688,CC(CC=O)C(F)(F)F,1.3982,58.39,-0.2635,-0.0338,0.2297,0.118014,32.896,-569.414135,-569.404616,-569.403672,-569.449898,9
133689,CC(NC=O)C(F)(F)F,3.2853,55.69,-0.2656,0.0166,0.2822,0.107909,32.064,-585.487044,-585.477842,-585.476898,-585.52221,9
133690,CC(OC=N)C(F)(F)F,3.1873,57.13,-0.276,0.0136,0.2896,0.107166,32.021,-585.454046,-585.444848,-585.443903,-585.489,9
133691,CC(OC=O)C(F)(F)F,3.6403,52.54,-0.2916,-0.0068,0.2849,0.094928,31.017,-605.356718,-605.347693,-605.346749,-605.391506,9
133692,OC1C(O)C1C(F)(F)F,2.3552,50.53,-0.2567,0.0525,0.3093,0.096123,30.872,-605.300407,-605.292019,-605.291075,-605.334141,9
133693,CC1C(C)C1C(F)(F)F,2.2477,64.93,-0.2857,0.0711,0.3568,0.142916,34.067,-533.456031,-533.446583,-533.445639,-533.491607,9
133694,CC1C(N1C)C(F)(F)F,3.0958,62.22,-0.243,0.0792,0.3222,0.130781,33.318,-549.491442,-549.482149,-549.481205,-549.526041,9
133695,CC1C(O)C1C(F)(F)F,1.8757,57.8,-0.2752,0.0659,0.3412,0.119595,32.494,-569.378243,-569.369373,-569.368429,-569.412444,9
133696,OC1CC(C1)C(F)(F)F,1.7828,57.53,-0.2682,0.064,0.3322,0.120357,31.246,-569.386753,-569.378287,-569.377342,-569.420506,9
133697,CC1CC(C1)C(F)(F)F,2.1801,64.69,-0.308,0.0832,0.3912,0.143912,32.417,-533.462403,-533.453667,-533.452723,-533.496439,9
133698,CC1CC(N1)C(F)(F)F,3.1008,61.19,-0.2387,0.0669,0.3056,0.132619,31.722,-549.502544,-549.493897,-549.492953,-549.536645,9
133699,CC1CC(O1)C(F)(F)F,2.7734,57.78,-0.2666,0.0705,0.3371,0.119934,30.807,-569.385403,-569.376864,-569.37592,-569.419477,9
133700,CN1CC(C1)C(F)(F)F,1.5858,61.98,-0.2241,0.0786,0.3027,0.132347,31.302,-549.495021,-549.486401,-549.485456,-549.529138,9
133701,CC1(CC1O)C(F)(F)F,2.6781,57.67,-0.2728,0.0679,0.3407,0.118858,33.281,-569.384067,-569.375024,-569.37408,-569.417963,9
133702,NC1(CC1O)C(F)(F)F,1.9359,54.06,-0.247,0.0656,0.3126,0.108648,32.116,-585.431921,-585.423383,-585.422439,-585.465208,9
133703,OC1CC1(O)C(F)(F)F,2.861,50.71,-0.259,0.0411,0.3001,0.095399,31.616,-605.303874,-605.295359,-605.294415,-605.3372,9
133704,CC1CC1(C)C(F)(F)F,2.2481,64.7,-0.2877,0.0874,0.3751,0.142393,34.574,-533.462415,-533.453007,-533.452063,-533.496783,9
133705,CC1CC1(N)C(F)(F)F,3.2362,61.05,-0.2439,0.0686,0.3125,0.131232,34.411,-549.503966,-549.494597,-549.493653,-549.538217,9
133706,CC1CC1(O)C(F)(F)F,1.863,57.94,-0.275,0.07,0.345,0.118821,33.255,-569.385046,-569.37603,-569.375086,-569.418859,9
133707,CC1NC1(C)C(F)(F)F,1.3608,61.43,-0.2624,0.085,0.3473,0.131105,33.721,-549.505228,-549.495979,-549.495035,-549.539471,9
133708,CC1OC1(C)C(F)(F)F,2.6248,57.89,-0.2812,0.0799,0.3611,0.117987,33.156,-569.386953,-569.377684,-569.37674,-569.421445,9
133709,CN1CC1(C)C(F)(F)F,2.9265,61.67,-0.2429,0.0818,0.3247,0.130427,33.666,-549.492085,-549.482823,-549.481878,-549.526344,9
133710,OC1CC1CC(F)(F)F,2.7463,57.78,-0.2681,0.0716,0.3397,0.119841,31.989,-569.38064,-569.371877,-569.370933,-569.415113,9
133711,CC1CC1CC(F)(F)F,2.2632,64.97,-0.2816,0.0849,0.3665,0.143359,33.312,-533.457412,-533.448278,-533.447333,-533.492413,9
133712,CC1CN1CC(F)(F)F,2.9763,62.08,-0.2409,0.0799,0.3207,0.131305,32.425,-549.488452,-549.479451,-549.478507,-549.523245,9
133713,CC1NC1CC(F)(F)F,2.7951,61.83,-0.2556,0.072,0.3276,0.131854,32.539,-549.500304,-549.491232,-549.490288,-549.535455,9
133714,CC1OC1CC(F)(F)F,3.231,58.31,-0.2737,0.0853,0.3591,0.119024,31.797,-569.382471,-569.373489,-569.372545,-569.417632,9
133715,CN1CC1CC(F)(F)F,2.2908,61.86,-0.2344,0.083,0.3174,0.13153,32.323,-549.488072,-549.479167,-549.478223,-549.52258,9
133716,OC1CCC1C(F)(F)F,1.9979,57.01,-0.271,0.0678,0.3388,0.120996,30.833,-569.386729,-569.378536,-569.377592,-569.419819,9
133717,OC1CNC1C(F)(F)F,2.7819,53.91,-0.2464,0.0587,0.3051,0.10947,30.181,-585.422948,-585.414695,-585.413751,-585.456605,9
133718,OC1COC1C(F)(F)F,2.7029,50.21,-0.2716,0.0453,0.3168,0.096446,29.502,-605.300678,-605.292387,-605.291443,-605.334252,9
133719,CC1CCC1C(F)(F)F,2.1136,64.27,-0.3066,0.073,0.3797,0.144212,32.356,-533.460681,-533.452068,-533.451124,-533.494102,9
133720,CC1CNC1C(F)(F)F,2.7822,60.92,-0.2398,0.0671,0.3068,0.132941,31.538,-549.49794,-549.489349,-549.488405,-549.531786,9
133721,CC1COC1C(F)(F)F,2.723,57.1,-0.2669,0.0603,0.3272,0.120265,30.693,-569.378006,-569.369504,-569.36856,-569.411718,9
133722,CC1OCC1C(F)(F)F,1.5053,57.38,-0.2581,0.0739,0.332,0.120226,30.662,-569.381389,-569.372891,-569.371947,-569.415256,9
133723,CN1CCC1C(F)(F)F,2.5006,61.91,-0.2289,0.0778,0.3067,0.132197,31.483,-549.496837,-549.488155,-549.487211,-549.530783,9
133724,CN=COCC(F)(F)F,2.6711,59.25,-0.2631,0.015,0.2781,0.107012,31.663,-585.443361,-585.434082,-585.433138,-585.478953,9
133725,C(C#CCO)C(F)(F)F,2.4611,59.68,-0.2606,0.0212,0.2818,0.095255,32.002,-568.157316,-568.147792,-568.146848,-568.194256,9
133726,CCC#CCC(F)(F)F,2.1727,66.71,-0.2599,0.0436,0.3035,0.118992,33.228,-532.243359,-532.233649,-532.232705,-532.281286,9
133727,C(C(=O)CO)C(F)(F)F,3.6742,51.82,-0.2627,-0.0317,0.2309,0.094482,31.675,-605.336066,-605.326725,-605.32578,-605.37275,9
133728,CCC(=O)CC(F)(F)F,3.8701,58.41,-0.2615,-0.026,0.2355,0.117846,33.087,-569.422177,-569.412512,-569.411568,-569.459381,9
133729,CNC(=O)CC(F)(F)F,2.5938,55.77,-0.259,0.0182,0.2771,0.10809,32.073,-585.49157,-585.482181,-585.481237,-585.527441,9
133730,COC(=O)CC(F)(F)F,3.4217,51.66,-0.2878,-0.0009,0.287,0.095272,30.887,-605.365498,-605.35628,-605.355336,-605.402315,9
133731,CNC(=NC)C(F)(F)F,1.7174,62.33,-0.2276,0.0097,0.2374,0.118971,34.265,-565.570273,-565.560225,-565.55928,-565.606466,9
133732,OCC(C#C)C(F)(F)F,0.9396,56.3,-0.2736,0.0328,0.3064,0.095206,32.458,-568.154734,-568.145692,-568.144748,-568.189051,9
133733,OCC(C#N)C(F)(F)F,2.6669,51.7,-0.3029,0.0101,0.3131,0.084812,30.479,-584.258506,-584.249804,-584.24886,-584.292638,9
133734,CCC(C#C)C(F)(F)F,1.9258,63.07,-0.2783,0.0368,0.3151,0.118328,33.975,-532.233807,-532.22432,-532.223376,-532.268641,9
133735,CCC(C#N)C(F)(F)F,3.5937,58.34,-0.3374,0.015,0.3524,0.107917,31.995,-548.339001,-548.329827,-548.328883,-548.373765,9
133736,CNC(C#C)C(F)(F)F,2.4108,59.98,-0.2457,0.0313,0.277,0.107134,33.225,-548.26674,-548.257356,-548.256412,-548.3015,9
133737,CNC(C#N)C(F)(F)F,2.9599,55.35,-0.2681,0.0103,0.2784,0.09668,31.325,-564.371502,-564.362424,-564.36148,-564.406137,9
133738,COC(C#C)C(F)(F)F,1.9843,57.05,-0.2751,0.0181,0.2932,0.09408,32.434,-568.13846,-568.1291,-568.128156,-568.173465,9
133739,COC(C#N)C(F)(F)F,3.3821,52.06,-0.3091,-0.0064,0.3027,0.083663,30.44,-584.242805,-584.23379,-584.232846,-584.277562,9
133740,CC(C)(CO)C(F)(F)F,1.9988,60.36,-0.2782,0.0634,0.3417,0.141408,36.603,-570.603249,-570.593152,-570.592208,-570.638091,9
133741,CC(N)(CO)C(F)(F)F,1.7357,56.86,-0.2656,0.0643,0.3299,0.131408,35.306,-586.653385,-586.643896,-586.642952,-586.687427,9
133742,CC(O)(CO)C(F)(F)F,3.3752,53.61,-0.2785,0.0469,0.3254,0.11793,35.117,-606.529525,-606.519855,-606.518911,-606.56396,9
133743,CCC(C)(C)C(F)(F)F,2.0641,67.2,-0.3279,0.0772,0.4051,0.165097,37.741,-534.680735,-534.670538,-534.669594,-534.71565,9
133744,CCC(C)(N)C(F)(F)F,0.9411,63.85,-0.255,0.0736,0.3286,0.154161,37.305,-550.728325,-550.718254,-550.71731,-550.762992,9
133745,CCC(C)(O)C(F)(F)F,1.6508,60.45,-0.2861,0.0687,0.3548,0.141373,36.514,-570.608581,-570.598666,-570.597722,-570.643138,9
133746,CC(C)(C(F)(F)F)NC,2.4102,64.15,-0.2293,0.0756,0.3049,0.153622,37.167,-550.716301,-550.706199,-550.705254,-550.751009,9
133747,CC(C)(C(F)(F)F)OC,2.9077,60.86,-0.2664,0.0786,0.345,0.140654,36.328,-570.593718,-570.583619,-570.582675,-570.628906,9
133748,OCC(O)CC(F)(F)F,2.0024,53.99,-0.2672,0.0556,0.3228,0.11868,34.095,-606.525245,-606.515551,-606.514607,-606.560879,9
133749,CC(CO)CC(F)(F)F,3.0155,61.27,-0.2751,0.0676,0.3427,0.142286,35.246,-570.600585,-570.590641,-570.589697,-570.636533,9
133750,CCC(C)CC(F)(F)F,2.1389,68.27,-0.322,0.0777,0.3997,0.165829,36.486,-534.678987,-534.668852,-534.667908,-534.715168,9
133751,CCC(O)CC(F)(F)F,2.8438,61.42,-0.2769,0.0604,0.3374,0.141918,35.437,-570.604877,-570.59491,-570.593966,-570.64064,9
133752,CCN(C)CC(F)(F)F,2.3564,65.71,-0.2241,0.0787,0.3028,0.154149,35.51,-550.706973,-550.696942,-550.695997,-550.743066,9
133753,COC(C)CC(F)(F)F,2.6064,61.69,-0.2596,0.0769,0.3365,0.141481,35.013,-570.594877,-570.584822,-570.583878,-570.631539,9
133754,CCC(C=O)C(F)(F)F,1.9613,58.19,-0.2669,-0.0407,0.2262,0.118127,33.012,-569.411087,-569.401507,-569.400562,-569.446675,9
133755,CNC(C=O)C(F)(F)F,1.969,55.29,-0.2436,-0.048,0.1957,0.10711,32.007,-585.447858,-585.43864,-585.437696,-585.482613,9
133756,COC(C=O)C(F)(F)F,3.1247,51.83,-0.2689,-0.0472,0.2217,0.093861,31.46,-605.318363,-605.308943,-605.307998,-605.354049,9
133757,C(C(CO)C(F)(F)F)O,0.9913,53.72,-0.2709,0.0791,0.3501,0.119547,33.709,-606.522716,-606.513305,-606.512361,-606.557504,9
133758,CCC(CC)C(F)(F)F,1.976,68.19,-0.328,0.0848,0.4128,0.165975,36.561,-534.6781,-534.667936,-534.666991,-534.714087,9
133759,CCC(CO)C(F)(F)F,1.5366,60.78,-0.273,0.0818,0.3548,0.142725,35.131,-570.60177,-570.591975,-570.591031,-570.637052,9
133760,CCC(NC)C(F)(F)F,2.8306,64.76,-0.2328,0.0701,0.3029,0.154488,36.085,-550.714548,-550.704407,-550.703463,-550.750107,9
133761,CCC(OC)C(F)(F)F,1.9632,61.51,-0.2705,0.0777,0.3482,0.141706,35.099,-570.593328,-570.583245,-570.582301,-570.629245,9
133762,CNC(CO)C(F)(F)F,1.6307,57.59,-0.2333,0.0684,0.3017,0.131677,34.207,-586.637685,-586.628059,-586.627115,-586.672831,9
133763,COC(CO)C(F)(F)F,2.9727,54.48,-0.27,0.0667,0.3367,0.118667,33.389,-606.513038,-606.503408,-606.502464,-606.54863,9
133764,C1CC1(CO)C(F)(F)F,1.3984,57.32,-0.2745,0.0815,0.356,0.120031,32.219,-569.381887,-569.373175,-569.372231,-569.415642,9
133765,OCC1(CN1)C(F)(F)F,2.0386,53.99,-0.2706,0.0637,0.3343,0.108731,31.232,-585.419672,-585.4111,-585.410156,-585.453456,9
133766,OCC1(CO1)C(F)(F)F,2.8791,50.42,-0.2827,0.047,0.3297,0.09553,30.76,-605.296345,-605.2877,-605.286756,-605.330477,9
133767,CCC1(CC1)C(F)(F)F,2.0672,64.35,-0.2969,0.0852,0.3821,0.143236,33.676,-533.459492,-533.450436,-533.449492,-533.493718,9
133768,CCC1(CN1)C(F)(F)F,3.0711,60.96,-0.2632,0.0634,0.3266,0.131948,32.755,-549.497417,-549.488515,-549.487571,-549.531519,9
133769,CCC1(CO1)C(F)(F)F,2.2623,57.47,-0.2867,0.0711,0.3578,0.119149,32.03,-569.378676,-569.369834,-569.36889,-569.412908,9
133770,CNC1(CC1)C(F)(F)F,1.366,61.2,-0.2349,0.0936,0.3285,0.131833,33.187,-549.496924,-549.48794,-549.486996,-549.53087,9
133771,COC1(CC1)C(F)(F)F,2.0333,57.85,-0.2716,0.0879,0.3594,0.11898,32.244,-569.369839,-569.360964,-569.36002,-569.403862,9
133772,OCC1CC1C(F)(F)F,1.2168,58.05,-0.2694,0.07,0.3394,0.119854,32.087,-569.376251,-569.36725,-569.366305,-569.411272,9
133773,OCC1NC1C(F)(F)F,2.4836,54.52,-0.2657,0.0541,0.3198,0.109005,30.925,-585.416908,-585.408223,-585.407279,-585.451667,9
133774,OCC1OC1C(F)(F)F,1.1141,51.05,-0.2801,0.0584,0.3385,0.095903,30.326,-605.295985,-605.28731,-605.286366,-605.330995,9
133775,CCC1CC1C(F)(F)F,2.1856,65.09,-0.2949,0.0779,0.3728,0.143357,33.33,-533.457221,-533.448051,-533.447107,-533.492214,9
133776,CCC1NC1C(F)(F)F,2.8914,61.92,-0.2683,0.0603,0.3286,0.132034,32.458,-549.496316,-549.487278,-549.486333,-549.531296,9
133777,CCC1OC1C(F)(F)F,2.2599,58.32,-0.2867,0.0694,0.3561,0.119161,31.741,-569.376563,-569.367581,-569.366637,-569.411703,9
133778,CCN1CC1C(F)(F)F,1.3425,62.27,-0.245,0.0832,0.3282,0.131497,32.416,-549.488022,-549.479069,-549.478125,-549.522422,9
133779,COC1CC1C(F)(F)F,2.3359,58.38,-0.2587,0.0716,0.3303,0.119537,31.574,-569.368927,-569.360199,-569.359254,-569.402914,9
133780,CCN=C(C(F)(F)F)N,3.5734,60.91,-0.2483,0.0029,0.2512,0.119556,34.004,-565.576678,-565.567106,-565.566162,-565.612357,9
133781,COC=NCC(F)(F)F,1.898,58.56,-0.2617,0.0105,0.2722,0.106981,31.925,-585.442899,-585.43332,-585.432376,-585.47908,9
133782,C(CO)C#CC(F)(F)F,3.0914,59.65,-0.2855,0.0107,0.2961,0.095373,32.002,-568.152171,-568.142633,-568.141689,-568.188901,9
133783,CCCC#CC(F)(F)F,3.4458,67.25,-0.2876,0.0147,0.3023,0.118828,33.291,-532.232534,-532.222773,-532.221829,-532.269551,9
133784,COCC#CC(F)(F)F,3.6756,60.62,-0.2744,-0.0053,0.2691,0.094812,31.497,-568.136947,-568.127426,-568.126482,-568.173885,9
133785,C(CO)C(=O)C(F)(F)F,2.1764,51.5,-0.2804,-0.0526,0.2278,0.094592,31.788,-605.33148,-605.321994,-605.32105,-605.368185,9
133786,CCCC(=O)C(F)(F)F,2.5256,58.64,-0.2759,-0.0485,0.2274,0.118081,33.065,-569.412293,-569.402601,-569.401657,-569.44899,9
133787,CCNC(=N)C(F)(F)F,2.155,60.55,-0.242,0.0066,0.2486,0.120117,33.287,-565.582085,-565.572564,-565.571619,-565.617878,9
133788,CCOC(=N)C(F)(F)F,1.4459,56.51,-0.2865,-0.005,0.2816,0.10762,31.807,-585.458242,-585.449005,-585.44806,-585.493918,9
133789,CCOC(=O)C(F)(F)F,3.0158,52.4,-0.2984,-0.0229,0.2756,0.095178,30.99,-605.356383,-605.347152,-605.346208,-605.392521,9
133790,CNCC(=O)C(F)(F)F,1.4034,54.89,-0.2357,-0.0542,0.1815,0.10716,32.26,-585.445146,-585.435669,-585.434725,-585.481142,9
133791,COCC(=O)C(F)(F)F,3.2836,52.59,-0.2795,-0.0521,0.2273,0.094038,31.317,-605.316836,-605.307352,-605.306408,-605.354182,9
133792,NC(CCO)C(F)(F)F,2.0845,57.57,-0.2569,0.0765,0.3334,0.131586,34.814,-586.645786,-586.635912,-586.634968,-586.68142,9
133793,OCCC(O)C(F)(F)F,2.1123,54.19,-0.2728,0.0677,0.3406,0.118668,34.058,-606.523381,-606.51363,-606.512686,-606.559003,9
133794,CC(CCO)C(F)(F)F,3.1695,61.06,-0.273,0.0714,0.3444,0.142208,35.391,-570.600103,-570.590026,-570.589082,-570.636098,9
133795,CCCC(C)C(F)(F)F,2.1719,68.18,-0.3266,0.0822,0.4088,0.165678,36.659,-534.680873,-534.670593,-534.669649,-534.717001,9
133796,CCCC(N)C(F)(F)F,0.9789,64.74,-0.2564,0.0791,0.3355,0.155011,36.09,-550.726104,-550.716029,-550.715084,-550.761861,9
133797,CCCC(O)C(F)(F)F,1.8425,61.31,-0.2889,0.0699,0.3588,0.142131,35.336,-570.60397,-570.594014,-570.59307,-570.639694,9
133798,CCNC(C)C(F)(F)F,2.6174,65.35,-0.2313,0.0783,0.3097,0.154164,36.104,-550.718005,-550.707825,-550.706881,-550.754092,9
133799,CCOC(C)C(F)(F)F,1.9845,62.17,-0.2676,0.0833,0.351,0.14147,35.186,-570.598584,-570.588525,-570.587581,-570.634847,9
133800,COCC(C)C(F)(F)F,1.9419,61.8,-0.2647,0.0827,0.3474,0.141878,34.879,-570.594118,-570.584099,-570.583155,-570.629943,9
133801,COCC(N)C(F)(F)F,3.0217,58.34,-0.2525,0.074,0.3264,0.131159,34.321,-586.636047,-586.626209,-586.625264,-586.671597,9
133802,COCC(O)C(F)(F)F,2.4501,54.86,-0.2674,0.0642,0.3316,0.118298,33.545,-606.512494,-606.502798,-606.501854,-606.548179,9
133803,C(CCO)CC(F)(F)F,2.1359,61.78,-0.2704,0.0732,0.3436,0.142684,34.617,-570.600312,-570.590317,-570.589373,-570.636847,9
133804,C(CO)NCC(F)(F)F,2.8297,58.69,-0.2341,0.0651,0.2993,0.131903,33.635,-586.63714,-586.627552,-586.626607,-586.672957,9
133805,C(COCC(F)(F)F)O,2.7442,54.98,-0.268,0.0704,0.3385,0.119301,32.527,-606.513834,-606.504433,-606.503489,-606.550494,9
133806,CCCCCC(F)(F)F,2.2242,69.03,-0.3247,0.0827,0.4074,0.166124,35.884,-534.680514,-534.670311,-534.669367,-534.717223,9
133807,CCCNCC(F)(F)F,2.7185,65.79,-0.2361,0.0721,0.3082,0.154956,35.199,-550.71442,-550.704388,-550.703444,-550.750982,9
133808,CCCOCC(F)(F)F,2.8304,62.9,-0.2736,0.0756,0.3492,0.141899,34.259,-570.591512,-570.581471,-570.580526,-570.628468,9
133809,CCOCCC(F)(F)F,2.0578,62.77,-0.2632,0.084,0.3472,0.142017,34.283,-570.59719,-570.587184,-570.586239,-570.633876,9
133810,COCCCC(F)(F)F,2.7798,62.57,-0.261,0.0804,0.3414,0.142293,34.103,-570.592526,-570.582549,-570.581605,-570.62915,9
133811,C1C2C3C4=CCC13C24,1.4299,74.02,-0.2031,-0.0535,0.1496,0.131068,24.754,-309.315799,-309.310015,-309.309071,-309.344989,8
133812,C1C=C2C3C4OC13C24,1.5676,84.64,-0.2136,-0.0912,0.1224,0.105308,26.282,-345.307431,-345.300244,-345.2993,-345.338977,8
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133815,N1C2C3OC4C3C1=NC24,2.1354,78.01,-0.1648,-0.0469,0.1179,0.114794,25.163,-416.726083,-416.720091,-416.719147,-416.756053,9
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133817,C1N2C3C4C5OC1(C35)C24,1.179,70.06,-0.2326,0.0385,0.2711,0.12678,23.674,-400.58001,-400.574775,-400.57383,-400.609175,9
133818,C1CC23OC4C2C=C1C34,2.4988,79.82,-0.2163,-0.0311,0.1852,0.137415,28.158,-384.728977,-384.721804,-384.72086,-384.760968,9
133819,N1C2C3OC4C=CC2C134,3.0938,79.23,-0.2008,-0.0319,0.1689,0.126416,27.465,-400.666597,-400.659538,-400.658593,-400.698348,9
133820,C1C2C3CCC4OC2C134,2.3578,82.16,-0.2282,-0.023,0.2052,0.159883,30.339,-385.883387,-385.875456,-385.874512,-385.916279,9
133821,CC12C3C1C1=CC2=CC31,2.5857,88.03,-0.1828,-0.0602,0.1226,0.135491,29.399,-347.442438,-347.435146,-347.434202,-347.473495,9
133822,CC12C3N1C1C=C2C=C31,1.1422,77.34,-0.2034,-0.0617,0.1417,0.124066,26.575,-363.400341,-363.394025,-363.393081,-363.430443,9
133823,OC12C3C1C1=CC2=CC31,1.9951,74.23,-0.202,-0.0477,0.1543,0.112028,26.146,-383.278788,-383.272589,-383.271645,-383.308872,9
133824,CC12C3C1C1=CC2C3=C1,1.0427,81.7,-0.195,-0.0467,0.1483,0.135983,27.206,-347.359915,-347.353493,-347.352549,-347.390122,9
133825,CC12C3N1C1=NC2C3=C1,4.8989,80.15,-0.2137,-0.088,0.1257,0.109664,30.408,-379.531889,-379.523751,-379.522807,-379.564437,9
133826,OC12C3C1C1=CC2C3=C1,2.9472,89.71,-0.1811,-0.0886,0.0925,0.112513,28.0,-383.402375,-383.395337,-383.394393,-383.433536,9
133827,CC12C3C1C1=CC2CC31,2.9968,82.41,-0.1884,0.0035,0.1919,0.16006,29.322,-348.639712,-348.632753,-348.631809,-348.6704,9
133828,CC12C3C1C1=CC2OC31,3.243,74.76,-0.2068,-0.0122,0.1946,0.136237,27.667,-384.564263,-384.557592,-384.556648,-384.594804,9
133829,CC12C3C4CC1N=C4N23,3.8331,74.62,-0.1931,-0.0709,0.1222,0.13534,28.542,-380.718006,-380.7112,-380.710255,-380.748521,9
133830,CC12C3N1C1CC2C=C31,3.7345,80.36,-0.1852,0.0134,0.1985,0.147709,28.778,-364.679063,-364.672127,-364.671183,-364.709768,9
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133832,OC12C3C1C1=CC2CC31,2.7397,74.89,-0.193,-0.0105,0.1825,0.136563,28.046,-384.55892,-384.552355,-384.551411,-384.589195,9
133833,OC12C3C1C1=CC2OC31,2.3551,67.14,-0.2125,-0.0262,0.1863,0.11256,26.498,-420.482004,-420.475686,-420.474742,-420.512158,9
133834,OC12C3C1C1=NC2CN31,2.5282,68.86,-0.2042,-0.0779,0.1264,0.113135,26.158,-416.644949,-416.638857,-416.637913,-416.674828,9
133835,CC12C3C1C1=CC3C2=C1,0.9626,81.91,-0.1958,-0.0449,0.1509,0.136049,27.194,-347.361488,-347.355067,-347.354123,-347.391701,9
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133837,CC12C3N1C1C=C3C=C21,1.3066,77.8,-0.2034,-0.0616,0.1418,0.124194,26.566,-363.40227,-363.395911,-363.394967,-363.432446,9
133838,OC12C3C1C1=CC3C2=C1,0.9114,74.24,-0.2021,-0.0497,0.1523,0.112512,25.939,-383.282668,-383.276594,-383.27565,-383.31254,9
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133840,CC12C3C1C1=CC3OC21,1.5564,77.86,-0.1911,-0.0845,0.1066,0.134397,28.855,-384.515057,-384.507943,-384.506999,-384.546083,9
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133845,CC12C3C1C1CC3C2=C1,2.6531,82.42,-0.1882,0.004,0.1921,0.159966,29.424,-348.64074,-348.633709,-348.632765,-348.671477,9
133846,CC12C3C1C1OC3C2=C1,3.0836,74.43,-0.2064,-0.0116,0.1949,0.136054,27.796,-384.564965,-384.558235,-384.557291,-384.595538,9
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133849,CC12C3C4CC(N13)C2=C4,3.0746,80.36,-0.1864,-0.0059,0.1805,0.147665,28.864,-364.680114,-364.673062,-364.672118,-364.711052,9
133850,OC12C3C1C1CC3C2=C1,3.5079,74.91,-0.1909,-0.0056,0.1853,0.136286,28.22,-384.559208,-384.552566,-384.551621,-384.589503,9
133851,OC12C3C1C1OC3C2=C1,3.5357,67.13,-0.2089,-0.0207,0.1882,0.112235,26.66,-420.482253,-420.475874,-420.47493,-420.512427,9
133852,OC12C3C1N1CC3N=C21,2.8744,68.51,-0.2087,-0.0889,0.1198,0.113228,26.155,-416.642338,-416.636198,-416.635254,-416.672291,9
133853,CC12CC34CC=C(C13)C24,1.4429,97.02,-0.1575,-0.0912,0.0663,0.156184,31.934,-348.566447,-348.558725,-348.557781,-348.597729,9
133854,CC12OC34CC=C(C13)C24,2.3062,83.81,-0.2151,-0.0232,0.1919,0.135276,30.188,-384.678652,-384.670683,-384.669739,-384.711299,9
133855,OC12CC34CC=C(C13)C24,1.4779,81.04,-0.2185,-0.0383,0.1802,0.135036,30.795,-384.576055,-384.568668,-384.567724,-384.607015,9
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133857,CC1N2C3C4=CCC13C24,1.8057,92.98,-0.1693,-0.1041,0.0652,0.144613,30.975,-364.587575,-364.579951,-364.579007,-364.618907,9
133858,CN1C2C3C4=CCC13C24,0.8183,82.97,-0.2044,-0.055,0.1494,0.147108,29.576,-364.639427,-364.632258,-364.631314,-364.670376,9
133859,OC1C2C3C4=CCC13C24,0.8087,78.23,-0.2092,-0.058,0.1512,0.135485,29.182,-384.532543,-384.525501,-384.524557,-384.563401,9
133860,CN1C2CC11COCC21,1.569,79.94,-0.2228,0.0828,0.3056,0.172342,30.511,-403.0387,-403.031118,-403.030174,-403.070528,9
133861,CN1C2CC11CC(O)C21,2.7921,80.93,-0.2206,0.0723,0.2929,0.17104,31.855,-403.006103,-402.998386,-402.997441,-403.037739,9
133862,C1C2CC3CC4CC1C234,0.4506,91.34,-0.2008,-0.0152,0.1856,0.183006,31.336,-349.790689,-349.783068,-349.782124,-349.822503,9
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133864,C1C2CN3CC4OC1C234,2.148,88.57,-0.1325,-0.0539,0.0786,0.14686,29.474,-401.792449,-401.785191,-401.784247,-401.823773,9
133865,C1C2OC3CC4OC1C234,2.3806,84.17,-0.1575,-0.0752,0.0823,0.135006,28.307,-421.679014,-421.672181,-421.671237,-421.709861,9
133866,C1C2C3CC4CC13C2O4,1.4371,78.33,-0.235,0.0942,0.3291,0.163548,26.177,-385.826182,-385.820415,-385.81947,-385.855796,9
133867,C1C2C3CC4CC2C13C4,0.2864,85.74,-0.2465,0.092,0.3384,0.187833,27.489,-349.901681,-349.895706,-349.894762,-349.93142,9
133868,C1C2C3CC4CC2C13O4,1.447,77.78,-0.2476,0.0811,0.3287,0.163634,26.226,-385.814978,-385.809206,-385.808262,-385.844608,9
133869,C1C2C3CC4OC2C13O4,1.7397,70.28,-0.2505,0.071,0.3215,0.139275,24.855,-421.7415,-421.735945,-421.735001,-421.770998,9
133870,C1C2C3OC4CC13C2O4,2.1011,70.5,-0.2508,0.0836,0.3344,0.139644,24.583,-421.754627,-421.749139,-421.748195,-421.784075,9
133871,C1C2C3OC4CN2C13C4,0.8088,75.03,-0.2108,0.088,0.2988,0.151201,25.714,-401.859197,-401.853493,-401.852549,-401.888757,9
133872,C1N2C3CC4CC2C13C4,1.9005,81.97,-0.2086,0.0824,0.291,0.175911,26.965,-365.922771,-365.916841,-365.915897,-365.952493,9
133873,C1N2C3CC4CC2C13O4,0.6916,74.29,-0.2264,0.0641,0.2906,0.151586,25.762,-401.835917,-401.830161,-401.829217,-401.865555,9
133874,C1C2C3C2C2C4OC12C34,2.3177,73.27,-0.2283,0.0744,0.3027,0.139289,24.482,-384.596376,-384.59102,-384.590076,-384.625639,9
133875,C1C2C3C4C5C2C13CN45,1.5614,77.39,-0.2346,0.0878,0.3224,0.152397,24.517,-364.732075,-364.726719,-364.725775,-364.761334,9
133876,C1C2C3C4C5CC13C2C45,0.2462,81.37,-0.2499,0.1023,0.3523,0.164037,25.376,-348.696763,-348.691301,-348.690357,-348.726069,9
133877,C1C2C3C4C5CC13C2N45,1.6747,77.35,-0.2301,0.0938,0.3239,0.152293,24.515,-364.737867,-364.732498,-364.731554,-364.767136,9
133878,C1C2C3C4C5CC13N2C45,1.4529,77.63,-0.2229,0.0977,0.3206,0.151939,24.82,-364.733608,-364.72822,-364.727276,-364.762857,9
133879,C1C2C3C4C5OC13C2C45,1.3774,73.24,-0.2427,0.0904,0.3331,0.139809,23.968,-384.609506,-384.604306,-384.603362,-384.638652,9
133880,C1C2C3C4C5OC14C5N23,1.6637,69.37,-0.2254,0.0588,0.2842,0.127406,23.658,-400.633868,-400.628599,-400.627654,-400.663098,9
133881,C1N2C3C2C2C4OC12C34,1.2976,69.52,-0.2393,0.0608,0.3002,0.127495,23.697,-400.629713,-400.624444,-400.6235,-400.658942,9
133882,C1N2C3C4C5C2C13CN45,1.248,73.6,-0.2233,0.072,0.2953,0.140458,23.972,-380.753918,-380.748619,-380.747675,-380.783148,9
133883,C1N2C3C4C5CC13C2C45,1.9576,77.4,-0.2122,0.0881,0.3003,0.152222,24.796,-364.720374,-364.714974,-364.71403,-364.74965,9
133884,C1N2C3C4C5OC13C2C45,0.8626,69.48,-0.2316,0.0742,0.3058,0.127862,23.434,-400.633052,-400.627892,-400.626948,-400.662186,9
133885,c1ccsc1,0.0,53.04,-0.23361,-0.00768,0.22593,0.066628,15.117,-552.954717,-552.950655,-552.94971,-552.98194,5
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133888,Cc1cccs1,0.3402,65.7,-0.22227,-0.00458,0.21769,0.094244,21.16,-592.249028,-592.243207,-592.242263,-592.278807,6
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133892,Cc1cncs1,-1.5815,61.58,-0.24112,-0.0224,0.21872,0.082897,19.944,-608.304467,-608.298878,-608.297934,-608.333933,6
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133896,CCS(C)(=O)=O,-2.8267,56.26,-0.2817,0.06304,0.34474,0.113515,26.564,-667.65617,-667.648612,-667.647667,-667.687664,6
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133900,C=CS(C)(=O)=O,1.667,55.37,-0.28718,-0.03751,0.24967,0.090116,24.529,-666.437922,-666.43096,-666.430016,-666.468694,6
133901,C#CS(C)(=O)=O,2.0467,52.21,-0.29672,-0.02553,0.27119,0.066556,23.535,-665.192869,-665.18612,-665.185175,-665.223336,6
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133906,O=S1(=O)CCC1,4.5939,52.51,-0.28522,0.04846,0.33368,0.092861,21.409,-666.443055,-666.437141,-666.436197,-666.472967,6
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133911,c1snc2c1NC2,3.1392,67.46,-0.20028,-0.01571,0.18457,0.076714,19.837,-662.373659,-662.368453,-662.367509,-662.402911,7
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133916,Cc1ccc(C)s1,0.0,79.02,-0.21245,-0.00166,0.21079,0.121824,27.184,-631.543482,-631.535891,-631.534947,-631.575539,7
133917,Cc1cc(Cl)c[nH]1,3.4278,68.38,-0.20501,0.03318,0.23819,0.10064,24.645,-709.003415,-708.996586,-708.995642,-709.034754,7
133918,Cc1cc(Cl)co1,-1.8491,64.39,-0.22306,0.00812,0.23118,0.088133,23.166,-728.871499,-728.864993,-728.864049,-728.902549,7
133919,Cc1cc(Cl)cs1,-1.8135,79.15,-0.23032,-0.01874,0.21158,0.08489,25.0,-1051.855228,-1051.848223,-1051.847279,-1051.887325,7
133920,Cc1ccc(N)s1,-0.8277,76.04,-0.18574,0.01083,0.19657,0.110892,27.145,-647.587387,-647.57998,-647.579036,-647.618903,7
133921,Cc1ccc(O)s1,-0.533,71.09,-0.1987,0.00632,0.20502,0.097941,24.269,-667.46344,-667.456793,-667.455849,-667.49435,7
133922,Cc1cc(C)sn1,-1.0812,73.99,-0.24354,-0.02269,0.22085,0.109891,24.133,-647.597927,-647.591219,-647.590275,-647.629416,7
133923,Cc1cc(N)cs1,-1.5129,74.88,-0.17834,0.01052,0.18886,0.109915,26.289,-647.587805,-647.580627,-647.579682,-647.619347,7
133924,Cc1cc(N)ns1,0.1857,70.58,-0.19963,-0.00563,0.194,0.098713,24.725,-663.650618,-663.643751,-663.642807,-663.682156,7
133925,CC1=CC([NH])=[SH]N1,-3.7725,74.27,-0.19095,-0.01788,0.17307,0.09812,24.647,-663.621271,-663.614476,-663.613532,-663.652446,7
133926,Cc1cc(O)cs1,-0.3996,70.49,-0.20628,-0.00033,0.20595,0.098578,25.94,-667.467446,-667.460387,-667.459443,-667.498873,7
133927,CC1=[SH]NC(=O)[CH]1,-3.7602,67.57,-0.21812,-0.02765,0.19047,0.086518,22.937,-683.529728,-683.523357,-683.522413,-683.560624,7
133928,Cc1cc(O)sn1,1.3009,66.4,-0.2345,-0.01356,0.22094,0.086657,22.911,-683.519204,-683.513023,-683.512079,-683.54951,7
133929,Cc1cc(=O)s[nH]1,-5.5374,68.79,-0.21468,-0.0212,0.19348,0.08601,21.575,-683.528133,-683.522264,-683.52132,-683.558297,7
133930,CC1CCS1(=O)=O,3.3818,63.71,-0.2783,0.05202,0.33032,0.12091,27.029,-705.737194,-705.72983,-705.728886,-705.768782,7
133931,Cc1ccsc1C,-1.0098,77.64,-0.21532,-0.00386,0.21146,0.121347,23.294,-631.541659,-631.535591,-631.534646,-631.571848,7
133932,Cc1ccsc1N,-1.4832,74.45,-0.175,0.01918,0.19418,0.109321,24.526,-647.584853,-647.578262,-647.577317,-647.615513,7
133933,Cc1ccsc1O,-0.2892,70.13,-0.19986,0.00534,0.2052,0.097821,24.359,-667.462535,-667.455821,-667.454876,-667.493684,7
133934,CC1CN1C(N)=S,2.0459,76.39,-0.20491,-0.01498,0.18993,0.122635,28.263,-664.810731,-664.80289,-664.801946,-664.843219,7
133935,Cc1cnc(C)s1,0.7625,74.86,-0.22959,-0.01663,0.21296,0.110319,26.106,-647.602528,-647.595102,-647.594158,-647.634609,7
133936,Cc1cnc(N)s1,-0.8483,71.83,-0.19434,0.01011,0.20445,0.098899,24.8,-663.65317,-663.64636,-663.645416,-663.684057,7
133937,CC1=[SH]C(=O)N[CH]1,-3.2532,67.31,-0.21227,0.00615,0.21842,0.087778,24.517,-683.549394,-683.542667,-683.541723,-683.580278,7
133938,C=C1CNC(=S)N1,4.3714,78.97,-0.21085,-0.01902,0.19183,0.101012,22.742,-663.650624,-663.644574,-663.64363,-663.681086,7
133939,CC1CNC(=S)N1,-5.6909,75.47,-0.19989,0.00517,0.20506,0.125374,25.939,-664.852043,-664.845019,-664.844075,-664.883482,7
133940,Cc1c[nH]cc1Cl,-3.2021,67.04,-0.2101,0.03655,0.24665,0.100753,24.679,-709.001896,-708.995102,-708.994157,-709.033106,7
133941,CC1=CNC([NH])=[SH]1,2.5422,72.98,-0.19027,0.01131,0.20158,0.099582,25.888,-663.642387,-663.635363,-663.634419,-663.673521,7
133942,CC1=[SH]C(=O)N[CH]1,3.2522,67.31,-0.21225,0.00614,0.21839,0.087779,24.517,-683.549394,-683.542667,-683.541723,-683.580278,7
133943,CC1=CN[SH]=C1[NH],0.9957,73.11,-0.18954,-0.01835,0.17119,0.098466,24.423,-663.618151,-663.611421,-663.610477,-663.649143,7
133944,Cc1c[nH]sc1=O,0.9272,68.12,-0.21218,-0.02351,0.18867,0.086488,23.355,-683.524589,-683.517962,-683.517018,-683.555664,7
133945,CC1CNS1(=O)=O,-3.6889,59.39,-0.26563,0.0471,0.31273,0.109828,26.203,-721.783338,-721.776113,-721.775169,-721.814905,7
133946,Cc1cnsc1C,2.8835,73.11,-0.24338,-0.02466,0.21872,0.109933,24.013,-647.594567,-647.587775,-647.58683,-647.627211,7
133947,Cc1cnsc1O,1.4541,65.86,-0.23066,-0.0147,0.21596,0.086872,22.739,-683.516427,-683.510214,-683.50927,-683.546781,7
133948,Cc1cocc1Cl,-1.0577,62.73,-0.22882,0.00912,0.23794,0.088353,23.112,-728.867882,-728.861417,-728.860473,-728.898876,7
133949,CC1COS1(=O)=O,4.8697,55.61,-0.29403,0.02475,0.31878,0.097679,24.976,-741.66957,-741.662549,-741.661605,-741.701102,7
133950,Cc1cscc1Cl,0.7875,78.15,-0.2363,-0.01676,0.21954,0.084994,24.916,-1051.855547,-1051.848684,-1051.84774,-1051.887227,7
133951,Cc1cscc1C,1.2782,77.58,-0.22313,0.00193,0.22506,0.122011,27.082,-631.543011,-631.5357,-631.534756,-631.57442,7
133952,Cc1cscc1N,-1.7548,74.43,-0.19477,0.0074,0.20217,0.111232,26.938,-647.589765,-647.582632,-647.581688,-647.620813,7
133953,Cc1cscc1O,-0.4121,70.11,-0.21096,-0.00166,0.2093,0.098439,23.957,-667.466842,-667.460573,-667.459629,-667.49713,7
133954,Cc1csc(C)c1,0.3078,78.5,-0.21683,0.0003,0.21713,0.121751,27.243,-631.543406,-631.535842,-631.534897,-631.575481,7
133955,Cc1csc(C)n1,0.0602,74.53,-0.22876,-0.01495,0.21381,0.110086,26.223,-647.604612,-647.597205,-647.596261,-647.636814,7
133956,Cc1csc(N)c1,-0.3036,75.35,-0.18926,0.01365,0.20291,0.110762,27.3,-647.587833,-647.580444,-647.5795,-647.61933,7
133957,Cc1csc(N)n1,0.8647,71.46,-0.2035,0.00416,0.20766,0.099566,26.101,-663.656216,-663.649204,-663.64826,-663.687204,7
133958,CC1=C[SH]=C([NH])N1,-3.1016,72.5,-0.19019,0.01402,0.20421,0.099435,25.942,-663.644571,-663.637587,-663.636643,-663.675665,7
133959,Cc1csc(O)c1,0.0658,70.67,-0.20344,0.0075,0.21094,0.097997,26.356,-667.463782,-667.456386,-667.455442,-667.495747,7
133960,Cc1csc(=O)[nH]1,-4.6823,67.16,-0.21139,0.00834,0.21973,0.087667,24.519,-683.551347,-683.544661,-683.543716,-683.582203,7
133961,Cc1csc(=O)[nH]1,-4.6822,67.17,-0.21138,0.00834,0.21972,0.087668,24.52,-683.551346,-683.544659,-683.543715,-683.582204,7
133962,Cc1csnc1C,1.8898,73.37,-0.23984,-0.01871,0.22113,0.110208,25.997,-647.597513,-647.59031,-647.589366,-647.629009,7
133963,Cc1csnc1N,-2.5803,70.31,-0.2113,-0.00976,0.20154,0.099839,25.614,-663.650621,-663.643752,-663.642808,-663.681489,7
133964,Cc1cs[nH]c1=O,2.0108,67.46,-0.21672,-0.02566,0.19106,0.086798,24.796,-683.529867,-683.522763,-683.521819,-683.561806,7
133965,CC1CS(=O)(=O)C1,-4.8888,63.72,-0.28181,0.04756,0.32937,0.120814,26.974,-705.734091,-705.726845,-705.725901,-705.765715,7
133966,CC1CS(=O)(=O)N1,-4.6683,59.21,-0.26682,0.05176,0.31858,0.109756,26.141,-721.784115,-721.777104,-721.77616,-721.815279,7
133967,CC1CS(=O)(=O)O1,-4.5225,55.7,-0.29256,0.03033,0.32289,0.097396,25.03,-741.672383,-741.66547,-741.664525,-741.704028,7
133968,Cc1ncc(N)s1,1.5307,72.15,-0.20177,-0.00554,0.19623,0.099332,26.076,-663.645808,-663.638559,-663.637615,-663.677354,7
133969,Cc1ncc(O)s1,0.2271,67.39,-0.21512,-0.01081,0.20431,0.086292,23.253,-683.520597,-683.514074,-683.51313,-683.551598,7
133970,Cc1nc(N)cs1,-1.1225,70.95,-0.18608,-0.00596,0.18012,0.098294,23.096,-663.652848,-663.646722,-663.645777,-663.683045,7
133971,Cc1nc(O)cs1,-1.1441,66.45,-0.21375,-0.01964,0.19411,0.087056,22.635,-683.534022,-683.528031,-683.527087,-683.564116,7
133972,CC1NCS1(=O)=O,3.0303,60.97,-0.26612,0.04269,0.30881,0.109618,26.448,-721.773469,-721.766171,-721.765227,-721.8049,7
133973,Cc1ncsc1C,-0.3746,73.79,-0.23079,-0.01738,0.21341,0.110242,26.063,-647.599759,-647.592313,-647.591368,-647.632194,7
133974,Cc1ncsc1N,0.7723,70.91,-0.20256,-0.0085,0.19406,0.099255,26.001,-663.64355,-663.636334,-663.63539,-663.675142,7
133975,Cc1ncsc1O,1.088,66.71,-0.21505,-0.01252,0.20253,0.086295,23.212,-683.519049,-683.512557,-683.511613,-683.549987,7
133976,Cc1[nH]ccc1Cl,-3.2861,67.61,-0.2044,0.03356,0.23796,0.100682,24.595,-709.003873,-708.997028,-708.996084,-709.035387,7
133977,Cc1[nH]ncc1Cl,-1.4022,63.2,-0.23407,0.01018,0.24425,0.089444,23.075,-725.044925,-725.038226,-725.037281,-725.077516,7
133978,Cc1nnc(C)s1,0.0,70.82,-0.25864,-0.03102,0.22762,0.098202,25.279,-663.637655,-663.630426,-663.629481,-663.669357,7
133979,Cc1nnsc1C,2.2002,70.09,-0.25164,-0.04792,0.20372,0.097647,23.444,-663.625385,-663.618767,-663.617823,-663.656752,7
133980,Cc1nocc1Cl,1.4287,59.11,-0.2596,-0.02067,0.23893,0.076318,22.082,-744.893766,-744.887466,-744.886522,-744.924681,7
133981,Cc1nscc1Cl,0.4102,74.1,-0.25134,-0.04046,0.21088,0.073022,21.815,-1067.906722,-1067.900746,-1067.899802,-1067.937565,7
133982,Cc1nscc1N,2.2716,70.47,-0.20807,-0.01388,0.19419,0.099486,25.834,-663.643623,-663.63666,-663.635716,-663.674592,7
133983,Cc1nscc1O,-0.8698,66.32,-0.22485,-0.01957,0.20528,0.086896,24.771,-683.520727,-683.51393,-683.512986,-683.551729,7
133984,Cc1nsc(C)n1,-1.3938,69.64,-0.25664,-0.03679,0.21985,0.098155,21.104,-663.661033,-663.65533,-663.654386,-663.691017,7
133985,Cc1nsnc1C,2.5346,69.04,-0.25142,-0.04188,0.20954,0.098526,24.9,-663.6536,-663.646538,-663.645594,-663.685119,7
133986,Cc1occc1Cl,1.1734,63.64,-0.22184,0.00833,0.23017,0.088169,23.122,-728.871858,-728.865346,-728.864402,-728.902992,7
133987,CC1OCS1(=O)=O,2.3497,57.57,-0.29301,0.02005,0.31306,0.096431,25.611,-741.64795,-741.640714,-741.63977,-741.679567,7
133988,Cc1oncc1Cl,-1.1403,59.83,-0.25278,-0.02247,0.23031,0.076248,22.046,-744.895424,-744.889031,-744.888087,-744.926675,7
133989,Cc1sccc1Cl,-1.0902,78.28,-0.23072,-0.01858,0.21214,0.0848,22.97,-1051.855428,-1051.849209,-1051.848265,-1051.886425,7
133990,Cc1sccc1N,-1.4393,74.39,-0.18997,0.0059,0.19587,0.111035,26.979,-647.588451,-647.581103,-647.580159,-647.620078,7
133991,Cc1sccc1O,0.9746,70.01,-0.20594,-0.00117,0.20477,0.098511,25.875,-667.46624,-667.459086,-667.458142,-667.49801,7
133992,Cc1scnc1N,-0.9439,70.32,-0.19924,-0.01449,0.18475,0.099753,25.704,-663.649427,-663.642326,-663.641382,-663.6808,7
133993,Cc1scnc1O,-0.2578,66.21,-0.21418,-0.02275,0.19143,0.087448,24.428,-683.530447,-683.523648,-683.522704,-683.56165,7
133994,Cc1sncc1Cl,-0.5101,73.84,-0.25257,-0.04031,0.21226,0.073248,21.728,-1067.905897,-1067.899865,-1067.898921,-1067.936809,7
133995,Cc1sncc1N,3.4732,69.99,-0.20683,-0.01609,0.19074,0.099407,25.787,-663.640487,-663.633234,-663.63229,-663.672434,7
133996,Cc1sncc1O,3.1346,65.91,-0.22584,-0.02485,0.20099,0.0868,22.707,-683.516745,-683.510593,-683.509648,-683.54703,7
133997,C=Cc1cccs1,-0.2057,81.33,-0.21251,-0.03705,0.17546,0.09954,24.028,-630.328325,-630.321836,-630.320892,-630.359512,7
133998,C#Cc1cccs1,0.7376,77.79,-0.22275,-0.03731,0.18544,0.075643,23.309,-629.098245,-629.092081,-629.091137,-629.128502,7
133999,CCc1cccs1,-0.2948,77.18,-0.22212,-0.00449,0.21763,0.122919,25.927,-631.536965,-631.529907,-631.528963,-631.56905,7
134000,C=Cc1ccns1,-2.4546,75.75,-0.24076,-0.05668,0.18408,0.088076,22.742,-646.379391,-646.373099,-646.372155,-646.410442,7
134001,C#Cc1ccns1,0.5849,72.78,-0.25152,-0.05883,0.19269,0.064135,22.004,-645.148553,-645.142594,-645.14165,-645.178703,7
134002,CCc1ccns1,2.4511,72.5,-0.25482,-0.02589,0.22893,0.111409,24.673,-647.58905,-647.582148,-647.581203,-647.621301,7
134003,C=Cc1ccsc1,0.2983,80.27,-0.21865,-0.02315,0.1955,0.09966,23.995,-630.328632,-630.322247,-630.321303,-630.359419,7
134004,C#Cc1ccsc1,0.1816,76.36,-0.22781,-0.02745,0.20036,0.075591,23.349,-629.097632,-629.091475,-629.090531,-629.127891,7
134005,CCc1ccsc1,-0.9147,77.12,-0.22723,-0.00364,0.22359,0.122902,25.933,-631.536739,-631.529728,-631.528784,-631.568528,7
134006,C=Cc1ccsn1,0.4207,75.29,-0.23365,-0.0468,0.18685,0.088019,22.734,-646.380794,-646.374623,-646.373679,-646.411433,7
134007,C#Cc1ccsn1,0.3881,72.21,-0.2464,-0.04834,0.19806,0.063917,22.058,-645.146179,-645.140244,-645.1393,-645.176288,7
134008,CCc1ccsn1,0.5022,72.97,-0.24878,-0.02475,0.22403,0.111184,24.785,-647.591046,-647.584189,-647.583245,-647.623077,7
134009,C=Cc1cncs1,0.9288,76.09,-0.22796,-0.04925,0.17871,0.087954,20.888,-646.382238,-646.376732,-646.3757880000001,-646.412002,7
134010,C#Cc1cncs1,0.7157,73.04,-0.23925,-0.05169,0.18756,0.064159,22.117,-645.152098,-645.146107,-645.145163,-645.182281,7
134011,CCc1cncs1,1.7146,72.89,-0.24047,-0.02181,0.21866,0.111539,24.724,-647.592434,-647.58558,-647.584636,-647.624176,7
134012,C=Cc1cnns1,2.2658,71.94,-0.25691,-0.0774,0.17951,0.075668,22.184,-662.408233,-662.402032,-662.401088,-662.438964,7
134013,C#Cc1cnns1,3.4417,69.28,-0.26491,-0.08047,0.18444,0.0517,21.396,-661.17519,-661.169286,-661.168342,-661.205323,7
134014,CCc1cnns1,4.0621,69.28,-0.2562,-0.05243,0.20377,0.09905,24.106,-663.617569,-663.610736,-663.609792,-663.649516,7
134015,C=Cc1cnsc1,-1.6633,75.46,-0.23353,-0.03869,0.19484,0.08802,22.777,-646.378936,-646.372691,-646.371746,-646.4098,7
134016,C#Cc1cnsc1,1.4382,71.93,-0.2439,-0.04628,0.19762,0.063986,22.089,-645.148022,-645.142058,-645.141114,-645.178174,7
134017,CCc1cnsc1,-2.3406,72.66,-0.24823,-0.02636,0.22187,0.111317,24.683,-647.587916,-647.581068,-647.580124,-647.619813,7
134018,C=Cc1cnsn1,1.6025,70.88,-0.2464,-0.06661,0.17979,0.076499,21.511,-662.433557,-662.427576,-662.426632,-662.464055,7
134019,C#Cc1cnsn1,1.3702,67.84,-0.2591,-0.07025,0.18885,0.052382,20.819,-661.198329,-661.192584,-661.19164,-661.228328,7
134020,CCc1cnsn1,-2.0099,68.39,-0.26197,-0.05074,0.21123,0.09968,23.547,-663.643767,-663.637074,-663.63613,-663.675929,7
134021,C=Cc1cscn1,0.6272,76.4,-0.22532,-0.03225,0.19307,0.088184,22.782,-646.386194,-646.38005,-646.379106,-646.416654,7
134022,C#Cc1cscn1,0.8496,72.37,-0.23742,-0.04057,0.19685,0.063964,22.159,-645.150479,-645.144511,-645.143567,-645.180626,7
134023,CCc1cscn1,-0.1279,73.33,-0.23982,-0.02114,0.21868,0.111381,24.793,-647.594922,-647.588103,-647.587159,-647.626492,7
134024,C=Cc1csnn1,-0.7278,72.7,-0.24257,-0.05814,0.18443,0.075577,22.233,-662.409673,-662.403528,-662.402584,-662.440212,7
134025,C#Cc1csnn1,-0.869,69.09,-0.25595,-0.06768,0.18827,0.051407,21.536,-661.174027,-661.168107,-661.167163,-661.204151,7
134026,CCc1csnn1,1.299,69.83,-0.25791,-0.05274,0.20517,0.098862,24.173,-663.619401,-663.612606,-663.611662,-663.651126,7
134027,C=Cc1nccs1,-0.2243,76.35,-0.22897,-0.05364,0.17533,0.08803,22.899,-646.386591,-646.380345,-646.379401,-646.417312,7
134028,C#Cc1nccs1,-0.7931,73.66,-0.23915,-0.05455,0.1846,0.064036,22.111,-645.150573,-645.144603,-645.143659,-645.18072,7
134029,CCc1nccs1,0.1398,73.24,-0.23857,-0.01913,0.21944,0.111373,24.842,-647.595768,-647.588838,-647.587894,-647.628246,7
134030,C=Cc1ncns1,-2.0447,71.69,-0.25512,-0.06979,0.18533,0.076759,21.518,-662.44057,-662.43455,-662.433606,-662.471086,7
134031,C#Cc1ncns1,1.6792,68.31,-0.26743,-0.07566,0.19177,0.052578,20.809,-661.203932,-661.198154,-661.19721,-661.233986,7
134032,CCc1ncns1,2.1092,68.38,-0.27067,-0.04013,0.23054,0.099961,23.546,-663.650786,-663.644061,-663.643117,-663.682871,7
134033,C=Cc1ncsn1,-0.4188,71.39,-0.24746,-0.0522,0.19526,0.07665,21.54,-662.441069,-662.435134,-662.434189,-662.471371,7
134034,C#Cc1ncsn1,0.8151,67.77,-0.2607,-0.0619,0.1988,0.052375,20.86,-661.201105,-661.195347,-661.194403,-661.231113,7
134035,CCc1ncsn1,-0.3273,68.86,-0.26802,-0.04153,0.22649,0.099782,23.606,-663.650959,-663.644307,-663.643362,-663.682571,7
134036,C=Cc1nncs1,1.514,71.31,-0.25615,-0.06664,0.18951,0.075915,21.985,-662.416665,-662.410563,-662.409619,-662.447253,7
134037,C#Cc1nncs1,-0.659,68.87,-0.2668,-0.06903,0.19777,0.051822,21.208,-661.179373,-661.173529,-661.172585,-661.20947,7
134038,CCc1nncs1,1.4187,69.05,-0.26414,-0.03669,0.22745,0.099272,23.935,-663.626794,-663.620028,-663.619084,-663.658786,7
134039,C[CH]C=NC(N)=S,-0.52,81.06,-0.2018,-0.01156,0.19024,0.121626,28.433,-664.830854,-664.822676,-664.821732,-664.864365,7
134040,[CH2]C(C)=NC(N)=S,-1.1779,81.17,-0.20513,-0.02373,0.1814,0.122366,29.779,-664.831675,-664.823452,-664.822508,-664.865036,7
134041,CC(C)NC(N)=S,2.2964,78.78,-0.19959,0.00417,0.20376,0.145457,32.088,-666.044414,-666.035516,-666.034572,-666.078173,7
134042,CCCNC(N)=S,0.6223,78.7,-0.20045,0.00348,0.20393,0.146158,31.359,-666.041233,-666.032354,-666.03141,-666.075533,7
134043,CC=CS(C)(=O)=O,-2.8582,68.5,-0.27885,-0.02682,0.25203,0.118194,29.904,-705.735048,-705.726534,-705.72559,-705.768102,7
134044,C=C(C)S(C)(=O)=O,-2.5511,66.34,-0.28202,-0.02662,0.2554,0.118164,30.093,-705.73397,-705.72554,-705.724595,-705.766761,7
134045,CC(C)S(C)(=O)=O,1.6616,67.2,-0.27739,0.05738,0.33477,0.141656,32.091,-706.946619,-706.937676,-706.936732,-706.979848,7
134046,CC#CS(C)(=O)=O,-3.5839,66.9,-0.27861,-0.01326,0.26535,0.09478,26.721,-704.497572,-704.489854,-704.488909,-704.530019,7
134047,CCCS(C)(=O)=O,1.8801,67.13,-0.27902,0.06083,0.33985,0.142059,31.37,-706.943194,-706.934384,-706.93344,-706.976801,7
134048,CC=CS(N)(=O)=O,-3.6913,64.66,-0.27434,-0.02448,0.24986,0.107647,29.308,-721.789141,-721.78094,-721.779995,-721.821719,7
134049,C=C(C)S(N)(=O)=O,3.5363,62.38,-0.28047,-0.02425,0.25622,0.107641,29.494,-721.788425,-721.78033,-721.779386,-721.820685,7
134050,CC(C)S(N)(=O)=O,2.6032,63.02,-0.28957,0.04587,0.33544,0.130922,31.637,-723.001124,-722.992446,-722.991502,-723.033912,7
134051,CC#CS(N)(=O)=O,4.4056,62.89,-0.28036,-0.00863,0.27173,0.084356,28.045,-720.552359,-720.544089,-720.543145,-720.586318,7
134052,CCCS(N)(=O)=O,-2.9407,62.94,-0.29231,0.0439,0.33621,0.131466,30.849,-722.997402,-722.988889,-722.987945,-723.030475,7
134053,CC=CS(=O)(=O)O,3.9293,60.37,-0.28713,-0.03204,0.25509,0.095248,28.146,-741.676629,-741.668582,-741.667637,-741.709192,7
134054,C=C(C)S(=O)(=O)O,-2.8993,58.36,-0.29086,-0.03225,0.25861,0.095188,28.352,-741.676094,-741.668124,-741.66718,-741.708379,7
134055,CC(C)S(=O)(=O)O,-2.1567,59.13,-0.30475,0.04555,0.3503,0.118536,30.447,-742.889886,-742.881333,-742.880389,-742.922665,7
134056,CC#CS(=O)(=O)O,4.1042,58.87,-0.28927,-0.01986,0.26941,0.071878,26.88,-740.437691,-740.429577,-740.428633,-740.471898,7
134057,CCCS(=O)(=O)O,-3.5721,59.06,-0.3036,0.04383,0.34743,0.118834,29.765,-742.88598,-742.877431,-742.876487,-742.919849,7
134058,CCN(C)C(N)=S,2.5656,79.06,-0.19592,0.00635,0.20227,0.14608,31.107,-666.032895,-666.024127,-666.023183,-666.066493,7
134059,CCNC(=S)NC,0.2243,79.55,-0.19693,0.01063,0.20756,0.14551,31.624,-666.034577,-666.025317,-666.024373,-666.069097,7
134060,CCNS(C)(=O)=O,2.6983,63.66,-0.27038,0.0645,0.33488,0.130892,30.72,-722.995006,-722.986212,-722.985268,-723.029059,7
134061,CC(=O)S(C)(=O)=O,0.9903,58.83,-0.26137,-0.05925,0.20212,0.093574,28.9,-741.684152,-741.675492,-741.674548,-741.717929,7
134062,CC(O)S(C)(=O)=O,0.8451,60.52,-0.2701,0.05438,0.32448,0.118158,30.651,-742.874489,-742.865904,-742.86496,-742.907303,7
134063,CCOS(C)(=O)=O,-1.0554,59.94,-0.30397,0.06194,0.36591,0.118684,29.43,-742.879137,-742.870668,-742.869724,-742.91287,7
134064,C=CS(=O)(=O)C=C,0.0012,66.0,-0.28505,-0.05549,0.22956,0.095417,27.375,-704.509023,-704.501329,-704.500385,-704.541193,7
134065,C#CS(=O)(=O)C=C,0.1787,63.14,-0.29568,-0.05878,0.2369,0.07182,26.394,-703.26426,-703.256781,-703.255837,-703.29612,7
134066,C=CS(=O)(=O)CC,-0.626,66.9,-0.28268,-0.03641,0.24627,0.118803,29.371,-705.727971,-705.719637,-705.718692,-705.760987,7
134067,C#CS(=O)(=O)CC,-1.0998,63.03,-0.29482,-0.02357,0.27125,0.095163,28.451,-704.483684,-704.475604,-704.47466,-704.516156,7
134068,CCS(=O)(=O)CC,0.0196,67.23,-0.27629,0.05595,0.33224,0.142072,31.49,-706.944044,-706.93505,-706.934106,-706.978383,7
134069,C=CS(=O)(=O)C#N,-4.0306,57.85,-0.33038,-0.08472,0.24566,0.061024,24.774,-719.361044,-719.353799,-719.352854,-719.392816,7
134070,CCS(=O)(=O)C#N,4.1033,58.15,-0.33289,-0.04411,0.28878,0.084273,26.893,-720.581156,-720.573271,-720.572327,-720.613617,7
134071,C=CS(=O)(=O)C=O,0.9683,57.99,-0.27304,-0.0755,0.19754,0.07089,25.97,-740.448063,-740.440288,-740.439344,-740.480729,7
134072,CCS(=O)(=O)C=O,1.9464,58.65,-0.271,-0.0772,0.1938,0.094338,27.997,-741.667914,-741.659592,-741.658648,-741.70101,7
134073,CCS(=O)(=O)CO,3.0688,60.88,-0.27628,0.04475,0.32103,0.118803,29.783,-742.863834,-742.855349,-742.854405,-742.897071,7
134074,CCS(=O)(=O)NC,0.2887,62.96,-0.26951,0.0625,0.33201,0.131145,30.766,-722.993441,-722.984539,-722.983594,-723.027273,7
134075,CCS(=O)(=O)OC,-1.0679,59.74,-0.28653,0.05984,0.34637,0.118827,29.484,-742.8766,-742.867895,-742.866951,-742.910447,7
134076,Clc1ccccc1,-0.0001,70.6,-0.24631,-0.01312,0.23319,0.090768,21.028,-691.773094,-691.767596,-691.766652,-691.802868,7
134077,Clc1cccnc1,1.8936,66.53,-0.2604,-0.03763,0.22277,0.079168,19.927,-707.818905,-707.813537,-707.812593,-707.84863,7
134078,Clc1ccncc1,0.4808,66.22,-0.26602,-0.03616,0.22986,0.079188,19.878,-707.81985,-707.814497,-707.813553,-707.849571,7
134079,Clc1cncnc1,0.0,61.98,-0.26507,-0.05659,0.20848,0.067404,18.974,-723.867236,-723.86196,-723.861016,-723.896287,7
134080,Clc1c[nH]cc1Cl,0.0017,67.18,-0.22484,0.01863,0.24347,0.063948,22.296,-1129.309723,-1129.303538,-1129.302594,-1129.340894,7
134081,Cn1ccc(Cl)c1,3.7954,68.26,-0.21105,0.03064,0.24169,0.100618,22.006,-708.993516,-708.987572,-708.986627,-709.023865,7
134082,Cn1cc(Cl)cn1,-2.1743,64.33,-0.23535,0.00893,0.24428,0.089395,20.525,-725.036454,-725.030754,-725.02981,-725.066649,7
134083,Cn1ccc(=O)s1,-5.1478,69.65,-0.21415,-0.02554,0.18861,0.087182,24.249,-683.516746,-683.509736,-683.508792,-683.549236,7
134084,CN1CCNC1=S,5.499,76.3,-0.2007,0.00474,0.20544,0.125295,25.459,-664.845556,-664.83838,-664.837436,-664.877256,7
134085,CN1CCS1(=O)=O,3.3069,59.98,-0.25491,0.05142,0.30633,0.109607,25.918,-721.77725,-721.77001,-721.769066,-721.808754,7
134086,CN1C=C[SH]=C1[NH],-0.2272,71.25,-0.19046,0.01213,0.20259,0.099691,25.113,-663.633471,-663.626514,-663.62557,-663.664959,7
134087,Cn1ccsc1=O,-0.9882,66.08,-0.21221,0.00414,0.21635,0.087634,21.906,-683.540585,-683.534628,-683.533684,-683.570799,7
134088,CN1CS(=O)(=O)C1,-4.4866,61.28,-0.24857,0.03084,0.27941,0.108732,26.076,-721.757638,-721.750382,-721.749437,-721.789503,7
134089,CN1[SH]=CC=C1[NH],1.5905,72.13,-0.19382,-0.02218,0.17164,0.099169,24.946,-663.610694,-663.603557,-663.602612,-663.6431,7
134090,CN1[SH]=C[CH]C1=O,2.7558,66.86,-0.21802,-0.03274,0.18528,0.087473,23.709,-683.520492,-683.513805,-683.512861,-683.551623,7
134091,CNc1cccs1,1.8402,75.54,-0.17512,0.02089,0.19601,0.110314,24.835,-647.574806,-647.567953,-647.567009,-647.60607,7
134092,C[N]C1=[SH]NC=C1,-3.1305,74.99,-0.18756,-0.01479,0.17277,0.097897,24.091,-663.604774,-663.597771,-663.596827,-663.637565,7
134093,CNc1ccsc1,-2.1118,74.73,-0.18075,0.00839,0.18914,0.110615,24.639,-647.577175,-647.57046,-647.569516,-647.60824,7
134094,CNc1ccsn1,1.2525,70.79,-0.19811,-0.00828,0.18983,0.099269,23.275,-663.638499,-663.631981,-663.631037,-663.669524,7
134095,CNc1cncs1,-2.7356,71.68,-0.19247,-0.00115,0.19132,0.099052,23.584,-663.630242,-663.623578,-663.622634,-663.661509,7
134096,CNc1cnsc1,-3.4277,70.94,-0.19439,-0.01706,0.17733,0.099112,23.329,-663.626036,-663.619533,-663.618588,-663.65695,7
134097,CNc1cscn1,1.0855,71.35,-0.18638,-0.01237,0.17401,0.099147,23.471,-663.636583,-663.629989,-663.629045,-663.667644,7
134098,CNc1nccs1,-1.2291,71.64,-0.19565,0.00793,0.20358,0.09928,23.519,-663.642248,-663.635581,-663.634636,-663.673498,7
134099,C[N]C1=[SH]C=CN1,2.2908,72.75,-0.19013,0.01519,0.20532,0.099154,25.524,-663.63122,-663.624084,-663.62314,-663.66288,7
134100,C=CN(C)C(N)=S,2.2641,78.97,-0.20189,-0.01962,0.18227,0.122719,29.061,-664.81427,-664.806112,-664.805168,-664.847567,7
134101,CN(C)S(C)(=O)=O,-2.8624,63.49,-0.25892,0.06307,0.32199,0.130483,30.937,-722.98628,-722.977457,-722.976513,-723.019378,7
134102,CNCS(C)(=O)=O,-0.387,65.38,-0.23,0.05262,0.28262,0.13077,30.866,-722.980786,-722.971889,-722.970945,-723.014574,7
134103,CNC(=S)N1CC1,2.4388,79.17,-0.19471,0.0091,0.20381,0.122015,26.019,-664.789485,-664.781819,-664.780875,-664.822388,7
134104,CNC(=S)N(C)C,-2.2276,80.37,-0.19293,0.01346,0.20639,0.145132,31.488,-666.023352,-666.013932,-666.012988,-666.058131,7
134105,[CH2]C=NC(=S)NC,1.2421,79.7,-0.20188,-0.01237,0.18951,0.121923,27.773,-664.819714,-664.8117,-664.810755,-664.852522,7
134106,C=CS(=O)(=O)NC,-0.3748,62.5,-0.2735,-0.03242,0.24108,0.107738,28.764,-721.775384,-721.767148,-721.766204,-721.80825,7
134107,C#CS(=O)(=O)NC,-0.5256,59.38,-0.28542,-0.01603,0.26939,0.084362,27.643,-720.531734,-720.523819,-720.522875,-720.564056,7
134108,COc1cccs1,1.1182,70.41,-0.20446,0.00632,0.21078,0.099163,24.45,-667.448497,-667.441821,-667.440877,-667.479569,7
134109,COc1ccns1,-2.6516,66.13,-0.23356,-0.01298,0.22058,0.087665,23.173,-683.502021,-683.495494,-683.494549,-683.533072,7
134110,COc1ccsc1,1.2582,70.34,-0.20743,-0.00517,0.20226,0.099174,24.372,-667.449397,-667.442756,-667.441812,-667.480531,7
134111,COc1ccsn1,-1.2363,66.02,-0.2312,-0.02438,0.20682,0.087766,23.01,-683.507269,-683.500886,-683.499942,-683.538108,7
134112,COc1cncs1,1.9244,66.42,-0.22282,-0.01318,0.20964,0.087753,23.229,-683.502349,-683.495859,-683.494915,-683.533322,7
134113,COc1cnsc1,-2.4073,66.07,-0.22671,-0.0284,0.19831,0.087673,23.063,-683.499371,-683.492951,-683.492007,-683.530325,7
134114,COc1cscn1,-0.4593,65.93,-0.22301,-0.02149,0.20152,0.08784,23.085,-683.510516,-683.504138,-683.503194,-683.541285,7
134115,COc1nccs1,-0.2532,66.53,-0.22206,-0.005,0.21706,0.087902,23.226,-683.51588,-683.509351,-683.508407,-683.546873,7
134116,COCS(C)(=O)=O,-3.6234,61.57,-0.28085,0.05034,0.33119,0.117813,29.768,-742.851385,-742.842589,-742.841644,-742.885325,7
134117,C=CS(=O)(=O)OC,0.0064,59.13,-0.29774,-0.04011,0.25763,0.095464,27.442,-741.655918,-741.64787,-741.646925,-741.688883,7
134118,C#CS(=O)(=O)OC,0.1609,56.15,-0.29894,-0.02969,0.26925,0.071756,26.439,-740.40882,-740.40092,-740.399976,-740.441998,7
134119,CS(=O)(=O)C1CC1,1.9337,63.91,-0.28271,0.0581,0.34081,0.11974,28.086,-705.72203,-705.714313,-705.713369,-705.754107,7
134120,CS(=O)(=O)C1CN1,-1.9765,60.9,-0.26664,0.04239,0.30903,0.108156,27.326,-721.754015,-721.746345,-721.7454,-721.786213,7
134121,CS(=O)(=O)C1CO1,1.4493,57.06,-0.2797,0.03014,0.30984,0.095467,26.5,-741.636742,-741.6292,-741.628256,-741.668804,7
134122,C=CCS(C)(=O)=O,0.2537,67.61,-0.26601,-0.00794,0.25807,0.118315,29.548,-705.729369,-705.72091,-705.719966,-705.762939,7
134123,C#CCS(C)(=O)=O,0.5802,63.91,-0.27301,0.0078,0.28081,0.094199,28.926,-704.494014,-704.485787,-704.484843,-704.526897,7
134124,CS(=O)(=O)C=CN,4.7741,65.75,-0.23615,-0.00045,0.2357,0.107941,29.76,-721.791637,-721.783379,-721.782435,-721.824142,7
134125,CS(=O)(=O)CC#N,0.4143,58.28,-0.30803,-0.01645,0.29158,0.083914,26.857,-720.600515,-720.592712,-720.591767,-720.633004,7
134126,CS(=O)(=O)CC=O,1.3073,58.07,-0.27736,-0.06044,0.21692,0.094423,27.681,-741.675029,-741.666882,-741.665938,-741.708269,7
134127,CS(=O)(=O)CCO,0.2555,60.16,-0.27521,0.05125,0.32646,0.119166,29.353,-742.868713,-742.860559,-742.859615,-742.901387,7
134128,CS(=O)(=O)N1CC1,1.627,60.5,-0.27457,0.06536,0.33993,0.108248,27.0,-721.764235,-721.756706,-721.755762,-721.79626,7
134129,C=CNS(C)(=O)=O,1.7562,64.3,-0.2372,0.01382,0.25102,0.107302,29.132,-721.787083,-721.77886,-721.777916,-721.820101,7
134130,C=COS(C)(=O)=O,-2.1635,57.74,-0.26675,0.00332,0.27007,0.095098,27.595,-741.662576,-741.65474,-741.653796,-741.69487,7
134131,Nc1cc(Cl)c[nH]1,4.8677,64.21,-0.1709,0.05228,0.22318,0.087793,22.417,-725.044178,-725.038069,-725.037125,-725.074566,7
134132,Nc1cc(Cl)co1,-2.6268,60.87,-0.19706,0.02412,0.22118,0.077161,23.217,-744.918224,-744.911864,-744.91092,-744.948861,7
134133,Nc1cc(Cl)cs1,-3.1899,75.99,-0.19349,0.00408,0.19757,0.072701,24.326,-1067.898949,-1067.892232,-1067.891287,-1067.930404,7
134134,Nc1ccc(N)s1,-0.0014,72.47,-0.17078,0.01926,0.19004,0.099875,26.982,-663.629319,-663.622014,-663.62107,-663.660659,7
134135,Nc1ccc(O)s1,-2.0211,67.29,-0.16427,0.00153,0.1658,0.085356,21.736,-683.50253,-683.496691,-683.495747,-683.532553,7
134136,Nc1cc(O)cs1,1.0678,67.09,-0.17648,0.02401,0.20049,0.086437,25.275,-683.511113,-683.504346,-683.503402,-683.541811,7
134137,Nc1ccsc1N,-0.696,71.2,-0.18967,0.00292,0.19259,0.100702,26.327,-663.634181,-663.627277,-663.626333,-663.664897,7
134138,Nc1ccsc1O,0.8714,66.61,-0.16628,0.01351,0.17979,0.086002,23.478,-683.50392,-683.497582,-683.496637,-683.534289,7
134139,Nc1c[nH]cc1Cl,1.9475,63.48,-0.1741,0.04442,0.21852,0.088559,24.092,-725.043151,-725.036594,-725.03565,-725.073837,7
134140,Nc1cocc1Cl,0.5076,59.33,-0.195,0.01831,0.21331,0.076391,22.224,-744.910206,-744.90412,-744.903176,-744.940586,7
134141,Nc1cscc1Cl,1.523,75.02,-0.19641,-0.00701,0.1894,0.073171,23.904,-1067.901486,-1067.89502,-1067.894076,-1067.932593,7
134142,Nc1cscc1N,-1.9716,71.13,-0.19149,0.01358,0.20507,0.100891,26.308,-663.637365,-663.630551,-663.629607,-663.667996,7
134143,Nc1cscc1O,-1.2452,66.88,-0.19208,0.00949,0.20157,0.087932,25.826,-683.514292,-683.507531,-683.506586,-683.544849,7
134144,Nc1csc(N)c1,-0.2443,71.77,-0.17593,0.01961,0.19554,0.100034,27.199,-663.634139,-663.62697,-663.626025,-663.665132,7
134145,Nc1csc(O)c1,1.2027,66.88,-0.17592,0.0124,0.18832,0.086274,25.392,-683.50869,-683.501744,-683.5008,-683.539773,7
134146,Nc1[nH]ccc1Cl,3.0945,63.47,-0.16805,0.05083,0.21888,0.088226,24.214,-725.044541,-725.037764,-725.03682,-725.075656,7
134147,Nc1occc1Cl,1.2188,59.84,-0.18299,0.03307,0.21606,0.076148,22.313,-744.916913,-744.910718,-744.909774,-744.947445,7
134148,Nc1sccc1Cl,-0.8028,74.88,-0.19038,0.00408,0.19446,0.072894,24.162,-1067.899562,-1067.892885,-1067.891941,-1067.930911,7
134149,Nc1sccc1O,0.1069,66.61,-0.20574,-0.00401,0.20173,0.088571,24.795,-683.514134,-683.507621,-683.506677,-683.544563,7
134150,N#Cc1cccs1,-4.6867,70.62,-0.25644,-0.06101,0.19543,0.065567,20.967,-645.20205,-645.196306,-645.195362,-645.232111,7
134151,NCc1cccs1,-0.8827,73.61,-0.21963,-0.00405,0.21558,0.112376,25.277,-647.577135,-647.570285,-647.569341,-647.608614,7
134152,N#Cc1ccns1,2.3274,65.89,-0.28919,-0.08396,0.20523,0.053881,19.815,-661.249724,-661.244153,-661.243208,-661.279687,7
134153,NCc1ccns1,2.9076,69.36,-0.24799,-0.02233,0.22566,0.100855,24.018,-663.630837,-663.624224,-663.62328,-663.662007,7
134154,N#Cc1ccsc1,4.055,69.61,-0.2609,-0.05024,0.21066,0.065506,21.022,-645.203101,-645.197368,-645.196424,-645.233147,7
134155,NCc1ccsc1,-1.3145,73.74,-0.22771,-0.00333,0.22438,0.112352,25.272,-647.577853,-647.571043,-647.570099,-647.609286,7
134156,N#Cc1ccsn1,2.924,65.4,-0.28273,-0.07274,0.20999,0.053634,19.906,-661.248862,-661.243311,-661.242366,-661.278771,7
134157,NCc1ccsn1,0.9241,69.27,-0.24015,-0.0265,0.21365,0.100248,24.341,-663.62848,-663.621631,-663.620687,-663.660761,7
134158,N#Cc1cncs1,0.5806,66.05,-0.27517,-0.07633,0.19884,0.053986,19.851,-661.25418,-661.248592,-661.247648,-661.28417,7
134159,NCc1cncs1,2.3783,69.61,-0.23928,-0.02095,0.21833,0.100954,24.041,-663.633644,-663.626988,-663.626044,-663.665005,7
134160,N#Cc1cnsc1,-2.4621,65.31,-0.28154,-0.06949,0.21205,0.053811,19.837,-661.251677,-661.246118,-661.245174,-661.281625,7
134161,NCc1cnsc1,-2.6405,69.28,-0.24141,-0.02523,0.21618,0.100745,24.051,-663.62875,-663.622103,-663.621159,-663.660186,7
134162,N#Cc1cscn1,-4.7908,65.63,-0.27378,-0.06396,0.20982,0.053746,19.944,-661.253992,-661.248421,-661.247477,-661.283938,7
134163,NCc1cscn1,-0.231,69.88,-0.23661,-0.02158,0.21503,0.100565,24.277,-663.632374,-663.625658,-663.624713,-663.663813,7
134164,N#Cc1nccs1,4.8829,66.62,-0.27252,-0.08016,0.19236,0.053755,19.934,-661.25128,-661.245698,-661.244754,-661.281233,7
134165,NCc1nccs1,1.1251,69.88,-0.23281,-0.0159,0.21691,0.100822,24.219,-663.637632,-663.630986,-663.630042,-663.668801,7
134166,NC(=S)N1CCC1,4.522,76.75,-0.19679,0.00608,0.20287,0.124252,26.629,-664.819886,-664.812375,-664.81143,-664.852291,7
134167,NC(=S)NC1CC1,-1.8574,74.91,-0.19938,-9e-05,0.19929,0.123529,28.179,-664.815435,-664.807741,-664.806797,-664.847963,7
134168,C=CCNC(N)=S,0.3672,76.37,-0.20079,0.00042,0.20121,0.12265,29.422,-664.823803,-664.815452,-664.814508,-664.85771,7
134169,C#CCNC(N)=S,-2.4605,74.57,-0.20694,-0.00241,0.20453,0.098336,28.958,-663.593579,-663.585302,-663.584358,-663.627183,7
134170,Nn1ccc(Cl)c1,-2.9605,64.64,-0.21476,0.02689,0.24165,0.089867,23.54,-725.011927,-725.005543,-725.004599,-725.042576,7
134171,NS(=O)(=O)C1CC1,-1.2061,59.56,-0.2841,0.05911,0.34321,0.109113,27.515,-721.777647,-721.770124,-721.76918,-721.809495,7
134172,C=CCS(N)(=O)=O,4.4252,62.58,-0.27571,-0.01616,0.25955,0.107974,28.835,-721.785712,-721.777706,-721.776762,-721.818267,7
134173,C#CCS(N)(=O)=O,-1.7655,58.48,-0.27738,0.01382,0.2912,0.083727,28.292,-720.55264,-720.544705,-720.543761,-720.58497,7
134174,Oc1cc(Cl)c[nH]1,3.0573,60.04,-0.19466,0.03781,0.23247,0.076324,22.115,-744.921327,-744.915281,-744.914337,-744.951678,7
134175,O=S1(=O)CCC1O,3.0955,57.34,-0.2633,0.03048,0.29378,0.097172,25.81,-741.657644,-741.650473,-741.649529,-741.689509,7
134176,Oc1c[nH]cc1Cl,2.6179,59.6,-0.20238,0.03278,0.23516,0.077408,23.526,-744.923523,-744.917154,-744.91621,-744.954055,7
134177,O=S1(=O)CC(O)C1,4.6051,56.65,-0.28121,0.02872,0.30993,0.096971,25.839,-741.654814,-741.64779,-741.646846,-741.686417,7
134178,Oc1[nH]ccc1Cl,4.6739,59.7,-0.19112,0.03825,0.22937,0.076437,22.016,-744.919045,-744.913,-744.912056,-744.949412,7
134179,O=Cc1cccs1,3.3518,70.4,-0.25349,-0.06885,0.18464,0.076237,21.64,-666.279251,-666.273283,-666.272338,-666.309592,7
134180,OCc1cccs1,-0.7488,70.41,-0.22426,-0.00843,0.21583,0.099383,24.589,-667.455246,-667.448444,-667.4475,-667.486877,7
134181,O=Cc1ccns1,0.0557,64.8,-0.2728,-0.08982,0.18298,0.064517,20.599,-682.323618,-682.317741,-682.316796,-682.354015,7
134182,OCc1ccns1,-2.8216,65.62,-0.25261,-0.02489,0.22772,0.087723,23.45,-683.507345,-683.500671,-683.499726,-683.53885,7
134183,O=Cc1ccsc1,-2.5881,69.55,-0.25487,-0.05674,0.19813,0.076136,21.757,-666.277662,-666.271685,-666.270741,-666.308037,7
134184,OCc1ccsc1,1.4165,70.09,-0.23006,-0.00565,0.22441,0.099385,24.624,-667.455056,-667.448286,-667.447342,-667.486612,7
134185,O=Cc1ccsn1,3.1632,64.91,-0.26113,-0.07798,0.18315,0.064121,20.713,-682.320609,-682.314761,-682.313816,-682.350986,7
134186,OCc1ccsn1,1.3719,65.51,-0.24848,-0.0263,0.22218,0.087583,23.554,-683.509274,-683.502624,-683.50168,-683.540949,7
134187,O=Cc1cncs1,-1.6059,65.26,-0.26582,-0.08183,0.18399,0.064711,20.523,-682.331475,-682.325646,-682.324701,-682.361793,7
134188,OCc1cncs1,2.2746,66.02,-0.24414,-0.02573,0.21841,0.087981,23.388,-683.510271,-683.503647,-683.502703,-683.541751,7
134189,O=Cc1cnsc1,-0.671,64.61,-0.26416,-0.07462,0.18954,0.064422,20.582,-682.325669,-682.319843,-682.318899,-682.356003,7
134190,OCc1cnsc1,-2.702,65.61,-0.24945,-0.02753,0.22192,0.087767,23.394,-683.505788,-683.499173,-683.498228,-683.537445,7
134191,O=Cc1cscn1,3.5967,65.67,-0.25815,-0.06499,0.19316,0.06432,20.724,-682.32745,-682.321605,-682.320661,-682.357804,7
134192,OCc1cscn1,-0.3001,66.33,-0.2476,-0.02458,0.22302,0.087638,23.612,-683.51055,-683.503824,-683.50288,-683.542252,7
134193,O=Cc1nccs1,-1.4615,66.67,-0.2666,-0.08526,0.18134,0.064343,20.737,-682.325705,-682.319825,-682.318881,-682.356078,7
134194,OCc1nccs1,0.9784,65.99,-0.23687,-0.01872,0.21815,0.087669,23.66,-683.514177,-683.507447,-683.506503,-683.545684,7
134196,C=CS(=O)(=O)CO,-2.2822,60.43,-0.27919,-0.04912,0.23007,0.095532,27.69,-741.646191,-741.638331,-741.637387,-741.678655,7
134197,C#CS(=O)(=O)CO,1.1505,56.63,-0.29539,-0.02758,0.26781,0.070724,25.493,-740.395308,-740.387871,-740.386927,-740.427379,7
134198,On1ccc(Cl)c1,2.829,61.09,-0.21954,0.02229,0.24183,0.076412,23.128,-744.867126,-744.860811,-744.859867,-744.897717,7
134199,O=S1(=O)C=CC=C1,0.0,59.16,-0.26392,-0.085,0.17892,0.074983,22.51,-703.323394,-703.317442,-703.316498,-703.353295,7
134200,O=S1(=O)CC=CC1,-4.5105,61.07,-0.27945,-0.00915,0.2703,0.09823,22.026,-704.542755,-704.537167,-704.536222,-704.572312,7
134201,O=S1(=O)C=CCC1,5.1238,61.44,-0.2755,-0.02556,0.24994,0.098674,23.951,-704.54099,-704.534505,-704.533561,-704.572132,7
134202,O=S1(=O)CCCC1,-4.8902,62.91,-0.27512,0.05288,0.328,0.122453,25.507,-705.752321,-705.745469,-705.744525,-705.785259,7
134203,O=S1(=O)C=CC=N1,-5.1397,55.1,-0.29725,-0.10541,0.19184,0.063746,21.168,-719.384584,-719.378897,-719.377953,-719.414247,7
134204,O=S1(=O)CC=CN1,4.0493,57.05,-0.23857,0.00291,0.24148,0.086999,23.586,-720.59232,-720.586016,-720.585072,-720.622901,7
134205,O=S1(=O)CCCN1,-5.1268,58.84,-0.27759,0.04739,0.32498,0.111657,24.575,-721.798136,-721.79161,-721.790666,-721.82907,7
134206,O=S1(=O)CC=CO1,4.2305,53.14,-0.26023,-0.00358,0.25665,0.074553,20.414,-740.474676,-740.469379,-740.468435,-740.504005,7
134207,O=S1(=O)CCCO1,5.113,55.2,-0.29403,0.04691,0.34094,0.09922,23.539,-741.683106,-741.67669,-741.675746,-741.714204,7
134208,O=S1(=O)C=CN=C1,2.653,55.2,-0.28439,-0.10365,0.18074,0.063035,21.671,-719.36886,-719.362943,-719.361999,-719.398851,7
134209,O=S1(=O)CCNC1,4.9341,59.81,-0.25585,0.04182,0.29767,0.111078,24.831,-721.784563,-721.777916,-721.776972,-721.815706,7
134210,O=S1(=O)CCOC1,3.693,56.37,-0.27275,0.03315,0.3059,0.098455,23.941,-741.661816,-741.655282,-741.654337,-741.692907,7
134211,O=S1(=O)C=CCN1,-5.2432,57.31,-0.27013,-0.0305,0.23963,0.087516,23.227,-720.586286,-720.580036,-720.579092,-720.616827,7
134212,O=S1(=O)C=CCO1,-5.3709,53.96,-0.28467,-0.04045,0.24422,0.074967,22.111,-740.470717,-740.464616,-740.463672,-740.501381,7
134213,C#CS(=O)(=O)C#C,-0.0012,60.08,-0.30503,-0.06152,0.24351,0.048223,25.371,-702.016531,-702.009284,-702.00834,-702.048046,7
134214,C#CS(=O)(=O)C#N,-3.7918,54.92,-0.33322,-0.08867,0.24455,0.037441,23.7,-718.110608,-718.103603,-718.102658,-718.142034,7
134215,O=S(=O)(O)C1CC1,3.5991,55.84,-0.29927,0.03763,0.3369,0.096686,26.406,-741.660172,-741.652899,-741.651954,-741.691885,7
134216,C=CCS(=O)(=O)O,-1.4444,58.99,-0.27771,-0.01282,0.26489,0.095367,27.795,-741.671573,-741.663579,-741.662635,-741.704578,7
134217,C#CCS(=O)(=O)O,-3.6502,54.79,-0.29138,0.00196,0.29334,0.071448,26.982,-740.438047,-740.430385,-740.429441,-740.470212,7
134218,S=C1NC2CC2N1,5.5995,71.43,-0.20342,0.00073,0.20415,0.102158,23.236,-663.623905,-663.617835,-663.61689,-663.654156,7
134219,[CH2]N1[CH]CNC1=S,-3.7685,80.86,-0.16112,-0.05617,0.10495,0.099128,25.291,-663.577946,-663.571159,-663.570215,-663.608994,7
134220,S=C1NC=CCN1,-5.0018,75.83,-0.20688,-0.02319,0.18369,0.102747,23.465,-663.648824,-663.642252,-663.641308,-663.681268,7
134221,S=C1NCCCN1,6.2149,76.23,-0.19495,0.01123,0.20618,0.126898,24.931,-664.851714,-664.844982,-664.844038,-664.882976,7
134222,c1csc(C2CC2)c1,0.4654,85.45,-0.22032,-0.0066,0.21372,0.128978,27.621,-669.601993,-669.594754,-669.593809,-669.63464,8
134223,c1cc(C2CC2)sn1,3.1537,81.9,-0.24278,-0.02393,0.21885,0.117494,26.379,-685.655008,-685.647976,-685.647032,-685.687425,8
134224,c1cc(C2CC2)cs1,0.8708,85.17,-0.22469,-0.00377,0.22092,0.128909,27.649,-669.601523,-669.594289,-669.593345,-669.634335,8
134225,c1cc(C2CC2)ns1,-0.0802,82.05,-0.23662,-0.02663,0.20999,0.117352,26.413,-685.658594,-685.651609,-685.650665,-685.690905,8
134226,c1ncc(C2CC2)s1,1.6082,81.16,-0.23798,-0.02329,0.21469,0.117589,26.421,-685.657316,-685.650262,-685.649318,-685.689759,8
134227,c1nnsc1C1CC1,-4.4295,78.62,-0.25369,-0.04893,0.20476,0.105072,25.836,-701.682935,-701.675924,-701.674979,-701.715495,8
134228,c1nscc1C1CC1,2.8247,81.29,-0.23637,-0.02862,0.20775,0.117299,26.41,-685.653257,-685.646221,-685.645277,-685.685904,8
134229,c1nsnc1C1CC1,-2.0331,77.58,-0.24883,-0.05094,0.19789,0.10581,25.204,-701.711485,-701.704681,-701.703737,-701.74364,8
134230,c1nc(C2CC2)cs1,0.4075,81.73,-0.22825,-0.02319,0.20506,0.117215,26.571,-685.659112,-685.652032,-685.651088,-685.692068,8
134231,c1snnc1C1CC1,1.1429,79.22,-0.24708,-0.05215,0.19493,0.104993,25.822,-701.686404,-701.679485,-701.67854,-701.718447,8
134232,c1csc(C2CC2)n1,-0.049,83.2,-0.22776,-0.01764,0.21012,0.117533,26.512,-685.663664,-685.65663,-685.655686,-685.695937,8
134233,c1nsc(C2CC2)n1,-2.4565,78.36,-0.25684,-0.03776,0.21908,0.106162,25.192,-701.719341,-701.712521,-701.711576,-701.751372,8
134234,c1nc(C2CC2)ns1,-0.384,77.73,-0.25135,-0.04247,0.20888,0.105844,25.266,-701.717884,-701.711067,-701.710123,-701.750068,8
134235,c1nnc(C2CC2)s1,0.7227,78.88,-0.25679,-0.03342,0.22337,0.105402,25.598,-701.694004,-701.687084,-701.68614,-701.726389,8
134236,c1cc2c(s1)CCC2,0.8709,84.93,-0.21436,-0.00145,0.21291,0.130907,26.097,-669.631061,-669.624448,-669.623504,-669.662112,8
134237,c1cc2c(s1)NCC2,1.9191,82.58,-0.16407,0.02123,0.1853,0.117897,25.073,-685.663939,-685.657241,-685.656297,-685.696024,8
134238,c1cc2ccsc2[nH]1,-1.1259,79.69,-0.19945,0.01354,0.21299,0.09609,24.485,-684.489263,-684.483155,-684.482211,-684.51955,8
134239,c1cc2ccsc2o1,-0.3843,75.06,-0.21507,-0.00011,0.21496,0.083691,22.815,-704.354719,-704.348973,-704.348029,-704.384806,8
134240,c1cc2c(s1)OCC2,1.2956,77.52,-0.19341,0.00761,0.20102,0.106466,22.924,-705.542993,-705.537203,-705.536259,-705.57328,8
134241,c1cc2ccsc2s1,0.0,90.16,-0.22174,-0.01535,0.20639,0.080636,24.532,-1027.348036,-1027.341827,-1027.340883,-1027.378298,8
134242,c1cc2ccsn2c1,1.1207,82.09,-0.18699,-0.01727,0.16972,0.095239,24.029,-684.470823,-684.46483,-684.463886,-684.501084,8
134243,c1cc2ccsn2n1,-1.742,76.93,-0.21311,-0.02785,0.18526,0.084016,22.472,-700.512227,-700.506508,-700.505563,-700.542317,8
134244,C1=C2CCN=C2SN1,1.8172,81.17,-0.17967,-0.01282,0.16685,0.10616,24.11,-701.698778,-701.692371,-701.691427,-701.729883,8
134245,c1cc2cnoc2s1,-2.2893,71.33,-0.24065,-0.01685,0.2238,0.071717,21.782,-720.377692,-720.372104,-720.371159,-720.407704,8
134246,c1nsc2c1CCC2,-3.1953,80.13,-0.24111,-0.02245,0.21866,0.119443,24.856,-685.681502,-685.675086,-685.674142,-685.71245,8
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134248,c1cc2cnsc2o1,2.7996,70.7,-0.23392,-0.02154,0.21238,0.072215,21.508,-720.403867,-720.39834,-720.397396,-720.433818,8
134249,c1nsc2c1CCO2,3.6769,73.1,-0.22234,-0.01165,0.21069,0.09521,21.505,-721.595207,-721.589671,-721.588727,-721.625334,8
134250,c1cc2cnsn2c1,1.219,77.97,-0.20662,-0.03516,0.17146,0.083879,22.633,-700.523994,-700.518238,-700.517294,-700.554104,8
134251,c1scc2c1CCC2,1.3649,85.45,-0.22431,-0.00501,0.2193,0.130771,26.179,-669.632686,-669.626158,-669.625214,-669.663577,8
134252,c1scc2c1CCN2,2.0858,82.68,-0.18937,0.00335,0.19272,0.119501,25.834,-685.674275,-685.667819,-685.666875,-685.70503,8
134253,c1scc2c1CCO2,-1.6336,78.09,-0.20525,-0.00407,0.20118,0.106575,22.832,-705.550389,-705.5447,-705.543756,-705.580553,8
134254,c1snc2c1CCC2,-1.9703,81.11,-0.23905,-0.02564,0.21341,0.119129,25.054,-685.685549,-685.679196,-685.678251,-685.716344,8
134255,c1snc2c1CCN2,-2.8979,78.45,-0.20334,-0.01291,0.19043,0.108037,24.645,-701.732578,-701.7263,-701.725356,-701.763235,8
134256,c1snc2c1CCO2,2.3149,73.68,-0.22339,-0.02292,0.20047,0.095219,21.485,-721.607293,-721.601838,-721.600894,-721.637305,8
134257,c1nc2ccsc2o1,-0.7159,70.73,-0.22969,-0.01039,0.2193,0.072237,21.572,-720.412149,-720.406587,-720.405643,-720.44215,8
134258,c1nc2c(s1)CCC2,0.9542,80.84,-0.22717,-0.01951,0.20766,0.11938,24.996,-685.686926,-685.680471,-685.679526,-685.717925,8
134259,c1nc2c(s1)NCC2,1.4725,78.56,-0.19346,-0.00934,0.18412,0.107847,24.706,-701.722604,-701.716224,-701.715279,-701.75345,8
134260,c1cc2ncsc2[nH]1,0.4843,76.03,-0.20816,-0.00801,0.20015,0.084542,23.336,-700.543582,-700.537665,-700.53672,-700.573764,8
134261,c1cc2ncsc2o1,0.3115,71.35,-0.22495,-0.02198,0.20297,0.072099,21.684,-720.407174,-720.401612,-720.400668,-720.43716,8
134262,c1nc2c(s1)OCC2,-1.3754,73.9,-0.20679,-0.01308,0.19371,0.094879,21.832,-721.596652,-721.59105,-721.590105,-721.626825,8
134263,c1cc2ncsn2c1,0.9833,78.67,-0.20326,-0.03337,0.16989,0.083636,22.883,-700.526245,-700.520444,-700.519499,-700.5564,8
134264,c1nc2sccc2[nH]1,-1.3567,75.85,-0.21063,-0.00908,0.20155,0.084879,22.919,-700.549802,-700.544022,-700.543077,-700.579863,8
134265,[N][N]C1=CC=[SH]C1=O,-3.3025,77.98,-0.22011,-0.08563,0.13448,0.057404,24.263,-736.449255,-736.442516,-736.441571,-736.480814,8
134266,C1Cc2nnsc2C1,3.5261,77.24,-0.25168,-0.04984,0.20184,0.106896,24.457,-701.711685,-701.705259,-701.704315,-701.742659,8
134267,c1cc2nnsc2o1,2.7848,68.81,-0.24444,-0.0544,0.19004,0.059481,21.262,-736.430668,-736.425059,-736.424115,-736.460703,8
134268,C1Cc2nnsc2O1,4.0938,71.26,-0.23512,-0.04207,0.19305,0.082526,23.268,-737.62371,-737.617207,-737.616263,-737.655911,8
134269,c1snc2c1NCC2,3.3471,78.88,-0.18767,-0.01146,0.17621,0.106531,23.806,-701.724053,-701.717784,-701.71684,-701.75511,8
134270,c1snc2c1OCC2,2.2392,74.0,-0.21891,-0.02605,0.19286,0.094861,21.733,-721.600934,-721.595441,-721.594497,-721.630958,8
134271,C1Cc2nsnc2C1,2.7801,76.74,-0.25073,-0.04921,0.20152,0.10745,24.005,-701.739149,-701.732953,-701.732009,-701.769865,8
134272,C1Cc2nsnc2O1,3.1709,69.58,-0.23519,-0.04778,0.18741,0.083444,20.511,-737.658441,-737.653152,-737.652208,-737.688331,8
134273,c1nc2sccc2o1,-0.296,71.4,-0.2274,-0.02808,0.19932,0.072352,21.48,-720.41655,-720.411036,-720.410092,-720.446491,8
134274,c1cc2oncc2s1,2.8099,71.75,-0.24425,-0.04219,0.20206,0.071922,21.63,-720.381777,-720.376232,-720.375288,-720.411758,8
134275,c1cc2onnc2s1,-2.9651,68.62,-0.25703,-0.06476,0.19227,0.059031,21.437,-736.420237,-736.414646,-736.413701,-736.450237,8
134276,c1cc2c(s1)CCN2,1.1631,81.67,-0.18448,-8e-05,0.1844,0.119651,25.578,-685.668993,-685.662505,-685.661561,-685.699854,8
134277,c1cc2sccc2[nH]1,1.7264,80.64,-0.19422,0.00161,0.19583,0.096223,24.378,-684.493655,-684.487608,-684.486664,-684.523874,8
134278,c1cc2sccc2o1,-0.2921,76.08,-0.21035,-0.01529,0.19506,0.083806,22.752,-704.360388,-704.354679,-704.353735,-704.390432,8
134279,c1cc2c(s1)CCO2,0.651,77.31,-0.19853,-0.00608,0.19245,0.106868,24.689,-705.545962,-705.539496,-705.538552,-705.57708,8
134280,c1cc2sccc2s1,0.0,91.47,-0.21546,-0.02612,0.18934,0.080663,24.565,-1027.3515,-1027.345303,-1027.344358,-1027.382394,8
134281,c1cc2sccn2c1,-0.0909,80.76,-0.18894,-0.00091,0.18803,0.09566,23.955,-684.482736,-684.476793,-684.475849,-684.512921,8
134282,c1cc2sccn2n1,-1.7006,76.46,-0.21385,-0.01399,0.19986,0.084512,22.378,-700.526593,-700.520933,-700.519988,-700.556607,8
134283,c1nc2c(s1)CCN2,-1.2505,77.58,-0.1924,-0.01904,0.17336,0.108186,24.418,-701.726723,-701.720416,-701.719472,-701.757485,8
134284,c1cc2scnc2[nH]1,1.7143,76.61,-0.20766,-0.01723,0.19043,0.084828,23.08,-700.551427,-700.545617,-700.544673,-700.581502,8
134285,c1cc2scnc2o1,-0.125,72.0,-0.22463,-0.03391,0.19072,0.072343,21.512,-720.416198,-720.410697,-720.409753,-720.446119,8
134286,c1nc2c(s1)CCO2,-0.709,73.15,-0.20867,-0.02634,0.18233,0.095427,23.468,-721.602554,-721.596256,-721.595312,-721.633669,8
134287,c1cc2scnn2c1,-0.7766,77.0,-0.20445,-0.02554,0.17891,0.084014,22.725,-700.518644,-700.51291,-700.511966,-700.548713,8
134288,c1nsc2c1NCC2,-3.4811,77.04,-0.2015,-0.02146,0.18004,0.108151,24.343,-701.718504,-701.712218,-701.711274,-701.749253,8
134289,c1cc2sncc2o1,-2.7403,71.52,-0.23943,-0.03803,0.2014,0.072351,21.415,-720.408264,-720.402776,-720.401832,-720.438178,8
134290,c1nsc2c1OCC2,-2.9765,72.85,-0.21828,-0.02817,0.19011,0.095343,23.446,-721.59437,-721.588107,-721.587163,-721.625403,8
134291,c1cc2sncn2c1,-1.7879,76.37,-0.20284,-0.02219,0.18065,0.084181,22.659,-700.535129,-700.529392,-700.528448,-700.565198,8
134292,c1cc2snnc2o1,3.0545,68.95,-0.25427,-0.06562,0.18865,0.059867,20.874,-736.437607,-736.432154,-736.431209,-736.4675,8
134293,C1Cc2snnc2O1,-3.3112,69.74,-0.23121,-0.05745,0.17376,0.082904,22.872,-737.624469,-737.618234,-737.61729,-737.655557,8
134294,C1=Cc2ccsc2C1,-0.6172,83.57,-0.20405,-0.0183,0.18575,0.106836,24.642,-668.425299,-668.419178,-668.418234,-668.455675,8
134295,C1=Cc2cnsc2C1,-2.9417,78.94,-0.22257,-0.03395,0.18862,0.095387,23.366,-684.475486,-684.469573,-684.468628,-684.505737,8
134296,C1=Cc2cscc2C1,1.0553,85.87,-0.21005,-0.01752,0.19253,0.107,24.598,-668.428927,-668.422868,-668.421924,-668.459226,8
134297,C1=Cc2csnc2C1,1.9055,81.31,-0.22369,-0.03332,0.19037,0.095296,23.502,-684.48086,-684.474986,-684.474042,-684.51103,8
134298,C1=Cc2ncsc2C1,0.7683,79.41,-0.21364,-0.0302,0.18344,0.095304,23.514,-684.480536,-684.474594,-684.473649,-684.510811,8
134299,C1=Cc2nnsc2C1,3.3501,76.06,-0.23378,-0.05527,0.17851,0.082819,22.968,-700.505192,-700.499273,-700.498329,-700.535451,8
134300,C1=Cc2nscc2C1,2.767,81.21,-0.22784,-0.03609,0.19175,0.095435,23.391,-684.481273,-684.475422,-684.474478,-684.511431,8
134301,C1=Cc2nsnc2C1,-2.9473,76.85,-0.23884,-0.05556,0.18328,0.083739,22.357,-700.534047,-700.528367,-700.527423,-700.564084,8
134302,C1=Cc2sccc2C1,0.8254,85.29,-0.2002,-0.02379,0.17641,0.106749,24.699,-668.426844,-668.420722,-668.419778,-668.457204,8
134303,C1=Cc2scnc2C1,0.9591,80.88,-0.21303,-0.03637,0.17666,0.095141,23.618,-684.481636,-684.475687,-684.474742,-684.511898,8
134304,C1=Cc2sncc2C1,-3.3263,80.28,-0.22815,-0.04332,0.18483,0.095376,23.354,-684.477177,-684.471273,-684.470329,-684.507414,8
134305,C1=Cc2snnc2C1,3.7479,77.52,-0.24055,-0.0635,0.17705,0.082779,22.972,-700.506937,-700.501027,-700.500083,-700.537181,8
134306,c1csc(N2CC2)c1,-0.9748,83.52,-0.19819,0.00181,0.2,0.117035,26.866,-685.635178,-685.62809,-685.627146,-685.66735,8
134307,c1cc(N2CC2)sn1,-4.3626,83.41,-0.20171,-0.00228,0.19943,0.104802,24.114,-701.676637,-701.670128,-701.669184,-701.708165,8
134308,c1cc(N2CC2)cs1,-2.0507,87.14,-0.17971,0.0051,0.18481,0.116115,25.396,-685.621737,-685.61504,-685.614096,-685.653369,8
134309,c1cc(N2CC2)ns1,0.3181,78.36,-0.24594,-0.02961,0.21633,0.105403,23.478,-701.69218,-701.686238,-701.685294,-701.722714,8
134310,c1ncc(N2CC2)s1,-3.2267,84.12,-0.1895,-0.00269,0.18681,0.104541,24.351,-701.675053,-701.668444,-701.6675,-701.706859,8
134311,c1nscc1N1CC1,-3.6927,82.8,-0.19381,-0.01729,0.17652,0.104593,24.12,-701.6723,-701.665809,-701.664865,-701.703821,8
134312,c1nc(N2CC2)cs1,1.3108,83.14,-0.18756,-0.01269,0.17487,0.104714,24.19,-701.681068,-701.674561,-701.673616,-701.712583,8
134313,c1csc(N2CC2)n1,1.7893,83.65,-0.19395,0.00535,0.1993,0.104892,24.25,-701.685217,-701.67868,-701.677736,-701.716741,8
134314,c1cn2ccsc2n1,-0.0098,75.55,-0.2159,-0.0123,0.2036,0.08439,22.534,-700.542042,-700.536344,-700.535399,-700.572072,8
134315,C1=CN2CCN=C2S1,0.2951,79.28,-0.1828,0.01194,0.19474,0.106813,22.945,-701.718167,-701.712249,-701.711304,-701.748706,8
134316,c1cn2sccc2n1,2.4138,76.95,-0.21142,-0.0274,0.18402,0.084018,22.591,-700.530797,-700.525057,-700.524113,-700.560893,8
134317,C1=[SH]N2CCN=C2C1,-1.7066,80.08,-0.18259,-0.02679,0.1558,0.106738,22.691,-701.701696,-701.695816,-701.694872,-701.732266,8
134318,c1csc(C2CN2)c1,0.9637,82.85,-0.21604,-0.00532,0.21072,0.117732,26.66,-685.642864,-685.63582,-685.634876,-685.674998,8
134319,c1cc(C2CN2)sn1,-3.2983,78.08,-0.24838,-0.0281,0.22028,0.106339,25.367,-701.694202,-701.687342,-701.686397,-701.726305,8
134320,c1cc(C2CN2)cs1,1.4283,82.05,-0.22238,-0.00442,0.21796,0.117783,26.631,-685.642801,-685.635788,-685.634844,-685.674936,8
134321,c1cc(C2CN2)ns1,1.3054,78.37,-0.24231,-0.02539,0.21692,0.106143,25.492,-701.69718,-701.690369,-701.689425,-701.729118,8
134322,c1ncc(C2CN2)s1,2.5761,78.35,-0.23312,-0.02205,0.21107,0.106308,25.456,-701.697719,-701.690837,-701.689892,-701.729847,8
134323,c1nscc1C1CN1,-2.727,78.06,-0.24076,-0.02667,0.21409,0.106216,25.412,-701.693476,-701.686643,-701.685699,-701.725547,8
134324,c1nc(C2CN2)cs1,-0.8677,78.04,-0.23303,-0.02157,0.21146,0.106229,25.502,-701.700326,-701.693496,-701.692552,-701.732294,8
134325,c1csc(C2CN2)n1,1.0533,78.63,-0.23218,-0.02015,0.21203,0.106241,25.549,-701.701852,-701.694997,-701.694053,-701.73378,8
134326,c1nc2cnoc2s1,-1.9557,67.83,-0.25633,-0.03824,0.21809,0.060002,20.735,-736.428779,-736.423357,-736.422413,-736.458697,8
134327,c1nc2cnsc2o1,1.2222,66.54,-0.25443,-0.03276,0.22167,0.060694,20.305,-736.459962,-736.454619,-736.453675,-736.489816,8
134328,c1nc2ncsc2o1,-1.2552,67.08,-0.24198,-0.03324,0.20874,0.060615,20.446,-736.464322,-736.458948,-736.458003,-736.494213,8
134329,c1nc2oncc2s1,-3.2293,67.55,-0.25799,-0.06007,0.19792,0.060387,20.432,-736.435283,-736.429934,-736.42899,-736.465151,8
134330,c1nc2scnc2o1,0.3172,67.21,-0.24264,-0.04662,0.19602,0.060845,20.256,-736.470095,-736.464787,-736.463843,-736.499912,8
134331,c1nc2sncc2o1,2.3324,66.83,-0.25911,-0.0511,0.20801,0.060833,20.188,-736.462608,-736.457306,-736.456362,-736.492424,8
134332,c1scc2c1CNC2,1.0877,81.68,-0.215,-0.00847,0.20653,0.119279,25.546,-685.666433,-685.659954,-685.65901,-685.697319,8
134333,c1snc2c1CNC2,0.8195,76.83,-0.23656,-0.03002,0.20654,0.107999,24.354,-701.718004,-701.711721,-701.710777,-701.748806,8
134334,c1cc2c(s1)CNC2,-0.1827,80.72,-0.21899,-0.00578,0.21321,0.119746,25.416,-685.664146,-685.657581,-685.656637,-685.69525,8
134335,c1nc2c(s1)CNC2,0.0766,76.76,-0.229,-0.02426,0.20474,0.10812,24.365,-701.719207,-701.712775,-701.71183,-701.750319,8
134336,c1nsc2c1CNC2,2.1188,75.97,-0.23635,-0.02704,0.20931,0.108274,24.178,-701.714047,-701.707686,-701.706742,-701.745026,8
134337,c1nsc2cnoc12,-0.6011,67.15,-0.26491,-0.06642,0.19849,0.060243,20.466,-736.42572,-736.420356,-736.419412,-736.455599,8
134338,c1noc2sncc12,0.6541,66.98,-0.26947,-0.03918,0.23029,0.060092,20.601,-736.425028,-736.419618,-736.418674,-736.454944,8
134339,c1csc(C2CO2)c1,0.5448,78.82,-0.22663,-0.01634,0.21029,0.104986,25.851,-705.523306,-705.51635,-705.515406,-705.555453,8
134340,c1cc(C2CO2)sn1,1.453,74.13,-0.25866,-0.03673,0.22193,0.093415,24.607,-721.575426,-721.568676,-721.567732,-721.607348,8
134341,c1cc(C2CO2)cs1,0.0522,78.71,-0.2328,-0.0135,0.2193,0.104932,25.889,-705.52454,-705.517621,-705.516677,-705.556586,8
134342,c1cc(C2CO2)ns1,0.1186,74.41,-0.252,-0.0344,0.2176,0.093269,24.714,-721.577749,-721.571038,-721.570094,-721.609607,8
134343,c1ncc(C2CO2)s1,-0.4252,74.38,-0.24443,-0.03237,0.21206,0.093537,24.675,-721.577383,-721.570602,-721.569658,-721.609426,8
134344,c1nnsc1C1CO1,3.3509,70.74,-0.26197,-0.06241,0.19956,0.080984,24.035,-737.602437,-737.595711,-737.594766,-737.634463,8
134345,c1nscc1C1CO1,-1.2312,74.2,-0.25087,-0.03518,0.21569,0.093343,24.638,-721.574549,-721.567809,-721.566865,-721.606565,8
134346,c1nsnc1C1CO1,-1.3198,69.95,-0.26444,-0.05895,0.20549,0.081707,23.509,-737.629297,-737.62276,-737.621816,-737.661094,8
134347,c1nc(C2CO2)cs1,-0.5576,74.11,-0.24316,-0.02986,0.2133,0.093358,24.723,-721.581059,-721.574326,-721.573382,-721.612971,8
134348,c1snnc1C1CO1,1.4435,70.61,-0.2638,-0.06105,0.20275,0.080824,24.091,-737.60467,-737.597978,-737.597034,-737.636628,8
134349,c1csc(C2CO2)n1,-1.3754,75.42,-0.2457,-0.03648,0.20922,0.093448,24.727,-721.579386,-721.5726,-721.571656,-721.611513,8
134350,c1nsc(C2CO2)n1,1.1107,70.55,-0.275,-0.05693,0.21807,0.081933,23.467,-737.632958,-737.626343,-737.625399,-737.665053,8
134351,c1nc(C2CO2)ns1,-1.5589,70.05,-0.2664,-0.05465,0.21175,0.081719,23.511,-737.633372,-737.626793,-737.625848,-737.665482,8
134352,c1nnc(C2CO2)s1,1.2147,70.25,-0.27009,-0.0475,0.22259,0.081242,23.872,-737.611505,-737.604862,-737.603917,-737.643377,8
134353,c1scc2c1COC2,-0.6332,77.79,-0.23369,-0.01644,0.21725,0.106272,22.671,-705.544787,-705.53905,-705.538105,-705.575073,8
134354,c1snc2c1COC2,-0.0537,73.6,-0.24399,-0.03787,0.20612,0.0946,21.543,-721.595964,-721.590422,-721.589478,-721.626111,8
134355,C1OCc2nsnc21,0.7341,69.45,-0.25584,-0.06239,0.19345,0.08287,20.513,-737.647537,-737.642167,-737.641223,-737.67756,8
134356,c1cc2c(s1)COC2,-1.1024,77.42,-0.22332,-0.01205,0.21127,0.106561,24.559,-705.542781,-705.536217,-705.535273,-705.574235,8
134357,c1nc2c(s1)COC2,1.0572,73.48,-0.23507,-0.03113,0.20394,0.095022,23.466,-721.596918,-721.590543,-721.589599,-721.628188,8
134358,c1nsc2c1COC2,-1.1916,72.82,-0.24622,-0.03386,0.21236,0.095048,23.328,-721.592039,-721.58565,-721.584706,-721.623532,8
134359,c1occ2snnc12,2.2893,70.49,-0.23337,-0.07131,0.16206,0.059511,21.42,-736.42635,-736.420746,-736.419802,-736.456368,8
134360,C1OCc2snnc21,1.4899,70.07,-0.25695,-0.06245,0.1945,0.082459,22.946,-737.620353,-737.613959,-737.613015,-737.651834,8
134361,c1snc2c1CON2,-0.3559,71.22,-0.21613,-0.03185,0.18428,0.08306,23.25,-737.596548,-737.59047,-737.589526,-737.62712,8
134362,C1=C2CON=C2SN1,-3.8437,74.14,-0.17663,-0.02857,0.14806,0.081119,23.09,-737.574751,-737.568502,-737.567558,-737.605665,8
134363,c1scc2onnc12,-2.8586,69.94,-0.24623,-0.07859,0.16764,0.058623,21.753,-736.415116,-736.409511,-736.408567,-736.445074,8
134364,CC12CC1NC(=S)N2,5.7452,83.34,-0.20132,0.00335,0.20467,0.12966,29.362,-702.919809,-702.912152,-702.911207,-702.951893,8
134365,CC12CNC(=S)N1C2,-5.1787,84.1,-0.20495,-0.02225,0.1827,0.129665,28.251,-702.902102,-702.894625,-702.893681,-702.934149,8
134366,CC1C2CNC(=S)N12,-5.3011,82.74,-0.20468,-0.02164,0.18304,0.130098,27.822,-702.897933,-702.890501,-702.889557,-702.930043,8
134367,CC1C2NC(=S)NC12,-5.4986,82.16,-0.20247,0.00386,0.20633,0.130133,28.842,-702.91562,-702.907919,-702.906975,-702.948083,8
134368,CC1(NC(N)=S)CC1,-1.5106,85.29,-0.19843,0.00113,0.19956,0.151178,34.049,-704.108225,-704.099177,-704.098233,-704.141986,8
134369,CC1CC1NC(N)=S,-3.0454,86.43,-0.19826,0.00061,0.19887,0.151514,33.655,-704.106295,-704.097111,-704.096167,-704.14088,8
134370,CC1CC1S(C)(=O)=O,-2.7496,74.93,-0.2802,0.05753,0.33773,0.148079,33.476,-745.011499,-745.002474,-745.00153,-745.045047,8
134371,CC1CC1S(N)(=O)=O,-4.3273,70.43,-0.28639,0.0443,0.33069,0.136939,33.279,-761.059732,-761.050798,-761.049853,-761.09345,8
134372,CC1CC1S(=O)(=O)O,3.9531,66.77,-0.2978,0.04226,0.34006,0.124759,31.911,-780.952945,-780.944228,-780.943284,-780.986386,8
134373,CC1Cc2cscc21,1.332,86.73,-0.22755,-0.00838,0.21917,0.128703,27.914,-669.587579,-669.58042,-669.579476,-669.619171,8
134374,CC1Cc2csnc21,1.4389,82.44,-0.24428,-0.03018,0.2141,0.117036,26.831,-685.638683,-685.631674,-685.63073,-685.670194,8
134375,CC1Cc2nscc21,2.4002,82.36,-0.24451,-0.03029,0.21422,0.117041,26.817,-685.638557,-685.63158,-685.630636,-685.670016,8
134376,CC1Cc2nsnc21,2.7658,78.16,-0.25671,-0.05544,0.20127,0.105284,25.852,-701.688701,-701.681852,-701.680908,-701.720088,8
134377,Cc1ccccc1Cl,1.5019,82.6,-0.24101,-0.00995,0.23106,0.118329,26.991,-731.066914,-731.059792,-731.058848,-731.098627,8
134378,Cc1cccc(Cl)c1,-2.0658,83.42,-0.24198,-0.01213,0.22985,0.117935,25.145,-731.067302,-731.060795,-731.059851,-731.098493,8
134379,C=Cc1ccc(C)s1,0.8786,95.48,-0.2056,-0.03485,0.17075,0.127199,30.01,-669.624788,-669.616591,-669.615646,-669.657891,8
134380,Cc1cc(C)c(C)s1,0.3661,91.14,-0.20601,-0.00107,0.20494,0.149044,31.28,-670.835909,-670.827169,-670.826225,-670.870181,8
134381,C=Cc1csc(C)c1,-0.386,93.03,-0.21016,-0.02872,0.18144,0.127004,30.1,-669.621583,-669.613247,-669.612302,-669.65577,8
134382,Cc1ccc(Cl)cc1,-2.2901,83.93,-0.23682,-0.01214,0.22468,0.117888,25.151,-731.067134,-731.060605,-731.059661,-731.098334,8
134383,Cc1ccc(Cl)cn1,-1.2506,80.01,-0.24996,-0.03453,0.21543,0.106292,26.102,-747.115896,-747.108658,-747.107714,-747.148621,8
134384,Cc1ccc(CN)s1,0.6796,87.54,-0.21089,-0.00127,0.20962,0.139892,31.281,-686.872845,-686.864209,-686.863265,-686.906663,8
134385,Cc1cc(C)c(N)s1,-1.5564,88.28,-0.16865,0.02115,0.1898,0.137031,30.402,-686.878702,-686.870342,-686.869398,-686.911624,8
134386,C=Cc1cc(C)sn1,0.7888,88.59,-0.23116,-0.03857,0.19259,0.11561,28.884,-685.676843,-685.668816,-685.667872,-685.710136,8
134387,Cc1ccc(C=O)s1,-4.0177,84.64,-0.24174,-0.06439,0.17735,0.103729,27.774,-705.572794,-705.564937,-705.563993,-705.60578,8
134388,Cc1ccc(CO)s1,-1.3889,83.39,-0.22126,-0.01236,0.2089,0.127259,30.465,-706.7524,-706.743891,-706.742947,-706.786332,8
134389,Cc1cc(C)c(O)s1,0.4556,83.7,-0.19864,0.00508,0.20372,0.125874,32.15,-706.757266,-706.748243,-706.747299,-706.79097,8
134390,C=Cc1cc(C)ns1,-1.3994,88.96,-0.23562,-0.05325,0.18237,0.115295,26.946,-685.676317,-685.669009,-685.668065,-685.708764,8
134391,Cc1cc(Cl)ccn1,-0.1276,79.3,-0.26098,-0.03289,0.22809,0.106361,26.05,-747.117104,-747.109916,-747.108972,-747.149653,8
134392,Cc1cc(Cl)c(C)[nH]1,-2.8571,81.11,-0.19597,0.03423,0.2302,0.128149,30.596,-748.299917,-748.291292,-748.290348,-748.333684,8
134393,Cc1cc(Cl)c(C)o1,-1.6206,77.12,-0.21161,0.01249,0.2241,0.115629,29.152,-768.170857,-768.162585,-768.161641,-768.204214,8
134394,Cc1cc(Cl)c(C)s1,1.4494,91.88,-0.22143,-0.01498,0.20645,0.112359,31.021,-1091.15034,-1091.141357,-1091.140413,-1091.18624,8
134395,Cc1cc(Cl)cn1C,3.8764,80.51,-0.20166,0.03548,0.23714,0.128323,29.897,-748.288506,-748.280043,-748.279099,-748.322524,8
134396,Cc1cc(Cl)cn1N,2.9238,77.33,-0.20498,0.02883,0.23381,0.117339,29.584,-764.307913,-764.299743,-764.298798,-764.340881,8
134397,Cc1cc(Cl)cn1O,-3.141,73.81,-0.21008,0.02693,0.23701,0.103946,29.101,-784.163816,-784.155708,-784.154764,-784.19676,8
134398,Cc1cc(Cl)cnn1,-0.4598,75.47,-0.23934,-0.05829,0.18105,0.093691,23.435,-763.131179,-763.124864,-763.12392,-763.162327,8
134399,Cc1cc(Cl)c(N)[nH]1,2.015,77.03,-0.1891,0.03958,0.22868,0.117302,30.24,-764.345013,-764.336518,-764.335574,-764.378515,8
134400,Cc1cc(Cl)c(N)o1,1.049,73.63,-0.1752,0.03636,0.21156,0.103699,28.219,-784.215238,-784.207298,-784.206354,-784.247985,8
134401,Cc1cc(Cl)c(N)s1,-0.8468,88.82,-0.19522,-0.00262,0.1926,0.101676,30.898,-1107.195284,-1107.186661,-1107.185717,-1107.229012,8
134402,Cc1cc(Cl)c(O)[nH]1,-4.1228,73.15,-0.18362,0.0415,0.22512,0.103952,27.94,-784.214963,-784.207134,-784.20619,-784.247643,8
134403,Cc1cc(CN)cs1,1.1188,86.76,-0.2175,-0.00066,0.21684,0.139864,31.356,-686.872252,-686.863629,-686.862685,-686.906106,8
134404,Cc1cc(CN)ns1,-0.3524,82.16,-0.23711,-0.02001,0.2171,0.128205,30.254,-702.927431,-702.918916,-702.917972,-702.961558,8
134405,Cc1cc(CN)sn1,2.5942,81.87,-0.2422,-0.01871,0.22349,0.128233,30.221,-702.926793,-702.918359,-702.917415,-702.960536,8
134406,Cc1cc(C=O)cs1,2.6898,82.71,-0.24371,-0.05362,0.19009,0.103729,27.82,-705.572719,-705.564959,-705.564014,-705.605472,8
134407,Cc1cc(CO)cs1,-0.7738,82.75,-0.22557,-0.00861,0.21696,0.127218,30.563,-706.751914,-706.743431,-706.742487,-706.785757,8
134408,Cc1cc(C=O)ns1,-3.4119,77.69,-0.26029,-0.07098,0.18931,0.092013,26.741,-721.622876,-721.615229,-721.614285,-721.65582,8
134409,Cc1cc(CO)ns1,-3.5304,78.31,-0.24767,-0.03137,0.2163,0.115265,29.447,-722.808278,-722.799865,-722.798921,-722.842367,8
134410,Cc1cc(C=O)sn1,1.2596,77.93,-0.26828,-0.08557,0.18271,0.091731,24.805,-721.621104,-721.614208,-721.613264,-721.652937,8
134411,Cc1cc(CO)sn1,0.8048,77.99,-0.24951,-0.02663,0.22288,0.115538,29.436,-722.805542,-722.797249,-722.796305,-722.839243,8
134412,C#Cc1csc(C)c1,-0.7196,89.81,-0.22036,-0.02471,0.19565,0.103181,29.411,-668.392307,-668.384357,-668.383413,-668.424968,8
134413,C#Cc1ccc(C)s1,1.244,92.41,-0.2145,-0.03397,0.18053,0.103181,29.367,-668.393209,-668.385217,-668.384273,-668.42591,8
134414,Cc1cc(C#N)cs1,4.5873,82.83,-0.24936,-0.04671,0.20265,0.093091,27.101,-684.49827,-684.490738,-684.489794,-684.530733,8
134415,Cc1ccc(C#N)s1,-5.244,84.72,-0.24558,-0.05662,0.18896,0.093084,27.041,-684.497629,-684.490039,-684.489095,-684.53023,8
134416,C=C1C=CCS1(=O)=O,4.3766,75.0,-0.2552,-0.0575,0.1977,0.103015,27.767,-742.625021,-742.617576,-742.616632,-742.658043,8
134417,C=C1CC=CS1(=O)=O,5.0759,72.21,-0.26969,-0.03926,0.23043,0.102922,25.775,-742.616267,-742.609704,-742.60876,-742.647061,8
134418,C=C1CCCS1(=O)=O,-4.6514,73.68,-0.2714,-0.02991,0.24149,0.126986,29.261,-743.827624,-743.819886,-743.818942,-743.860337,8
134419,CC1=CC=CS1(=O)=O,1.7298,71.64,-0.25255,-0.07545,0.1771,0.102707,28.412,-742.623262,-742.615578,-742.614634,-742.655334,8
134420,CC1=CCCS1(=O)=O,-2.9415,73.37,-0.26632,-0.01409,0.25223,0.126546,29.819,-743.83943,-743.831268,-743.830324,-743.872512,8
134421,CC1(C)CCS1(=O)=O,3.5173,74.27,-0.27275,0.05613,0.32888,0.148379,33.141,-745.029353,-745.02049,-745.019545,-745.062577,8
134422,CC1C=CCS1(=O)=O,3.2914,72.38,-0.2758,-0.01008,0.26572,0.126374,29.712,-743.834786,-743.826849,-743.825905,-743.867655,8
134423,CC1CC=CS1(=O)=O,4.5674,72.28,-0.27382,-0.02548,0.24834,0.126668,29.617,-743.833059,-743.825152,-743.824208,-743.865654,8
134424,CC1CC(C)S1(=O)=O,-0.0003,74.96,-0.27225,0.05308,0.32533,0.148906,32.66,-745.03109,-745.022218,-745.021274,-745.064506,8
134425,CC1CCCS1(=O)=O,-4.7049,74.01,-0.2703,0.0557,0.326,0.150553,31.163,-745.044509,-745.036246,-745.035302,-745.077719,8
134426,Cc1c(Cl)ccn1C,3.7151,79.79,-0.20144,0.03569,0.23713,0.128359,29.864,-748.289276,-748.28083,-748.279886,-748.32295,8
134427,Cc1c(Cl)ccn1N,3.9383,76.47,-0.20293,0.02923,0.23216,0.117285,29.572,-764.308142,-764.299906,-764.298962,-764.341352,8
134428,Cc1c(Cl)ccn1O,-2.8224,73.02,-0.2092,0.02769,0.23689,0.103936,29.072,-784.164457,-784.156308,-784.155363,-784.197544,8
134429,Cc1c(Cl)c[nH]c1N,-2.9565,75.52,-0.20293,0.04069,0.24362,0.117219,30.281,-764.342645,-764.334082,-764.333138,-764.376614,8
134430,Cc1c(Cl)c[nH]c1O,3.6167,71.72,-0.18888,0.04029,0.22917,0.103816,28.167,-784.215614,-784.207663,-784.206718,-784.248599,8
134431,Cc1c(Cl)cnn1C,-2.1382,75.82,-0.22802,0.01092,0.23894,0.117071,26.466,-764.332801,-764.325398,-764.324454,-764.365124,8
134432,Cc1c(Cl)cnn1O,1.5649,69.1,-0.23073,0.01336,0.24409,0.092477,27.807,-800.210597,-800.202415,-800.201471,-800.244503,8
134433,Cc1c(Cl)coc1N,-3.1613,72.04,-0.18031,0.03527,0.21558,0.103327,26.456,-784.210516,-784.203193,-784.202249,-784.24262,8
134434,Cc1c(Cl)csc1N,-2.0457,87.67,-0.19934,-0.00299,0.19635,0.101405,31.011,-1107.193597,-1107.184936,-1107.183991,-1107.227646,8
134435,CC1(C)CN1C(N)=S,-5.726,89.4,-0.19279,0.01209,0.20488,0.148915,31.127,-704.096385,-704.087973,-704.087029,-704.129601,8
134436,CC1C(C)N1C(N)=S,3.5358,88.11,-0.20331,-0.01422,0.18909,0.150367,34.039,-704.104401,-704.094954,-704.09401,-704.139025,8
134437,CC1CCN1C(N)=S,3.4858,87.39,-0.19745,0.00415,0.2016,0.152196,32.216,-704.114228,-704.10541,-704.104465,-704.148046,8
134438,Cc1ccncc1Cl,-0.0352,78.23,-0.25592,-0.03099,0.22493,0.106731,25.885,-747.114438,-747.107434,-747.10649,-747.146154,8
134439,Cc1cc(N)c(C)s1,-0.6291,87.84,-0.18442,0.00832,0.19274,0.138585,32.987,-686.882816,-686.873628,-686.872684,-686.916964,8
134440,Cc1cc(N)c(N)s1,-0.3119,84.55,-0.18429,0.00599,0.19028,0.128272,32.34,-702.928735,-702.920027,-702.919083,-702.96179,8
134441,Cc1cc(N)c(O)s1,-0.0816,80.25,-0.18377,0.00641,0.19018,0.115283,31.744,-722.802141,-722.793466,-722.792522,-722.83519,8
134442,C=C1CCNC(=S)N1,-4.7138,91.2,-0.20523,-0.01991,0.18532,0.131406,28.518,-702.942436,-702.934968,-702.934024,-702.974694,8
134443,CC1=CCNC(=S)N1,-5.0342,87.89,-0.20423,-0.01737,0.18686,0.130289,27.377,-702.946366,-702.939129,-702.938185,-702.978352,8
134444,CC1(C)CNC(=S)N1,-5.7554,86.73,-0.19902,0.00571,0.20473,0.152837,31.966,-704.144875,-704.136486,-704.135542,-704.177698,8
134445,CC1CCNC(=S)N1,6.1757,87.14,-0.19366,0.01482,0.20848,0.154755,30.517,-704.143137,-704.135028,-704.134084,-704.176252,8
134446,CC1=[SH]N(C)C([NH])=C1,1.3556,85.23,-0.18989,-0.01983,0.17006,0.126649,29.035,-702.907373,-702.899281,-702.898337,-702.940566,8
134447,C[C]1C=C([NH])N(O)S1,-1.7945,79.54,-0.20632,-0.02966,0.17666,0.103008,29.714,-738.785234,-738.777155,-738.776211,-738.817917,8
134448,Cc1cc(NO)ns1,3.0225,76.71,-0.21195,-0.02438,0.18757,0.103604,29.179,-738.810219,-738.802039,-738.801094,-738.843517,8
134449,CC1=CC([N]O)=[SH]N1,-2.7415,81.02,-0.1878,-0.01293,0.17487,0.103047,30.105,-738.801017,-738.792749,-738.791804,-738.833818,8
134450,C#Cc1cc(C)sn1,1.5657,85.38,-0.24104,-0.04427,0.19677,0.091499,28.159,-684.441785,-684.433981,-684.433037,-684.474671,8
134451,Cc1cc(C#N)ns1,-5.591,78.35,-0.27583,-0.06775,0.20808,0.081191,26.023,-700.545104,-700.537668,-700.536724,-700.577881,8
134452,C=C1C=CNS1(=O)=O,3.8438,71.3,-0.23001,-0.05341,0.1766,0.091716,27.384,-758.675953,-758.668721,-758.667777,-758.707694,8
134453,C=C1CCNS1(=O)=O,4.6015,69.69,-0.26507,-0.02976,0.23531,0.115873,28.451,-759.872871,-759.865292,-759.864348,-759.905366,8
134454,CC1=CC=NS1(=O)=O,-4.582,67.41,-0.28475,-0.09485,0.1899,0.091508,27.046,-758.686009,-758.678601,-758.677657,-758.71782,8
134455,CC1=CCNS1(=O)=O,-1.8629,69.18,-0.26335,-0.01822,0.24513,0.115319,29.136,-759.884902,-759.876913,-759.875969,-759.917666,8
134456,CC1(C)CNS1(=O)=O,-3.8222,70.15,-0.26455,0.04601,0.31056,0.137439,32.243,-761.076894,-761.068246,-761.067302,-761.109781,8
134457,CC1C=CNS1(=O)=O,-3.4705,68.18,-0.23592,0.00319,0.23911,0.115013,29.307,-759.883991,-759.876195,-759.875251,-759.916349,8
134458,CC1CCNS1(=O)=O,-4.6032,69.68,-0.26107,0.05332,0.31439,0.13948,30.481,-761.090383,-761.082249,-761.081305,-761.123117,8
134459,Cc1cc(N)sc1C,1.2701,88.11,-0.1696,0.02036,0.18996,0.136936,30.512,-686.878083,-686.869652,-686.868707,-686.911374,8
134460,Cc1cc(N)sc1N,-0.4455,84.67,-0.1723,0.01887,0.19117,0.127567,32.928,-702.923047,-702.914076,-702.913132,-702.956434,8
134461,Cc1cc(N)sc1O,-0.912,80.35,-0.18292,0.01183,0.19475,0.114931,32.012,-722.800523,-722.791731,-722.790787,-722.833712,8
134462,Cc1cc(O)c(C)s1,-0.7144,83.45,-0.19897,0.00128,0.20025,0.125885,29.979,-706.76089,-706.752718,-706.751774,-706.79369,8
134463,Cc1cc(O)c(N)s1,-0.2362,79.89,-0.19847,-0.00042,0.19805,0.116185,30.794,-722.808792,-722.800481,-722.799537,-722.841576,8
134464,CC1=[SH]N(C)C(=O)[CH]1,2.8296,79.74,-0.21344,-0.02655,0.18689,0.115005,29.796,-722.817364,-722.808837,-722.807892,-722.850987,8
134465,CC1=[SH]N(N)C(=O)[CH]1,2.5811,76.27,-0.21694,-0.02786,0.18908,0.103682,29.542,-738.837555,-738.828943,-738.827999,-738.873023,8
134466,C=C1C=COS1(=O)=O,-0.8775,66.91,-0.24829,-0.06314,0.18515,0.079325,26.208,-778.55746,-778.55039,-778.549446,-778.589332,8
134467,C=C1CCOS1(=O)=O,5.1657,65.68,-0.2843,-0.03749,0.24681,0.103579,27.32,-779.758151,-779.750771,-779.749827,-779.790636,8
134468,CC1=CCOS1(=O)=O,1.4955,65.71,-0.27706,-0.02752,0.24954,0.102776,28.017,-779.769738,-779.761917,-779.760973,-779.80255,8
134469,CC1(C)COS1(=O)=O,-5.1179,66.26,-0.29108,0.02419,0.31527,0.125152,31.077,-780.962911,-780.954359,-780.953415,-780.996406,8
134470,CC1C=COS1(=O)=O,-4.596,64.22,-0.25836,-0.0041,0.25426,0.102702,28.095,-779.766987,-779.759367,-779.758423,-779.799522,8
134471,CC1CC(O)S1(=O)=O,0.2693,68.51,-0.25871,0.03251,0.29122,0.125263,31.415,-780.951231,-780.942592,-780.941648,-780.984728,8
134472,CC1CCOS1(=O)=O,-5.3719,66.01,-0.28694,0.05379,0.34073,0.127075,29.287,-780.975552,-780.967555,-780.96661,-781.008484,8
134473,Cc1cc(O)sc1C,0.4443,83.06,-0.19341,0.00684,0.20025,0.125286,30.358,-706.755776,-706.747152,-706.746208,-706.790072,8
134474,Cc1cc(O)sc1N,-1.2354,79.85,-0.18423,0.00926,0.19349,0.114798,32.057,-722.79904,-722.790134,-722.78919,-722.832604,8
134475,Cc1cc(=O)sn1C,-5.9439,81.26,-0.2107,-0.02299,0.18771,0.115029,30.11,-722.812097,-722.803621,-722.802677,-722.845467,8
134476,Cc1cc(=O)sn1N,-6.5407,77.46,-0.21129,-0.02301,0.18828,0.103442,27.971,-738.829589,-738.822035,-738.821091,-738.861599,8
134477,C=Cc1sccc1C,0.0222,93.02,-0.20872,-0.03359,0.17513,0.127564,29.775,-669.620557,-669.612563,-669.611619,-669.653884,8
134478,C#Cc1sccc1C,0.478,89.58,-0.21648,-0.0349,0.18158,0.102901,27.43,-668.393017,-668.385806,-668.384862,-668.42472,8
134479,Cc1ccsc1C#N,-4.1912,82.64,-0.25,-0.05423,0.19577,0.093109,27.014,-684.498141,-684.49063,-684.489686,-684.530557,8
134480,Cc1ccsc1CN,0.6396,85.83,-0.21739,-0.00338,0.21401,0.139975,31.295,-686.87047,-686.861891,-686.860947,-686.90408,8
134481,Cc1ccsc1C=O,2.8821,82.33,-0.24602,-0.06397,0.18205,0.103706,27.722,-705.572878,-705.565091,-705.564147,-705.605904,8
134482,Cc1ccsc1CO,-1.0144,81.92,-0.22521,-0.01224,0.21297,0.127395,30.489,-706.750628,-706.742217,-706.741273,-706.784087,8
134483,C#Cc1cc(C)ns1,0.5924,86.28,-0.24525,-0.0548,0.19045,0.091337,26.224,-684.445657,-684.43867,-684.437726,-684.477243,8
134484,Cc1cc(C#N)sn1,3.4157,79.12,-0.27566,-0.07898,0.19668,0.081086,24.036,-700.547435,-700.540834,-700.53989,-700.578838,8
134485,C=C1CCS(=O)(=O)C1,4.3948,73.95,-0.26879,-0.01316,0.25563,0.126779,29.248,-743.831274,-743.823599,-743.822654,-743.864009,8
134486,CC1=CCS(=O)(=O)C1,4.6751,73.51,-0.26705,-0.00355,0.2635,0.12609,29.838,-743.839672,-743.831692,-743.830748,-743.872658,8
134487,CC1(C)CS(=O)(=O)C1,4.8252,74.07,-0.28068,0.04786,0.32854,0.148487,32.807,-745.025233,-745.016686,-745.015742,-745.058102,8
134488,CC1CCS(=O)(=O)C1,4.8305,74.29,-0.27395,0.0506,0.32455,0.150294,31.174,-745.043413,-745.035153,-745.034209,-745.077106,8
134489,C=C1CCS(=O)(=O)N1,-3.5061,70.44,-0.23253,0.01026,0.24279,0.115397,29.028,-759.887182,-759.879586,-759.878642,-759.919374,8
134490,CC1=CCS(=O)(=O)N1,-4.3322,69.42,-0.23298,0.00818,0.24116,0.114704,29.426,-759.891345,-759.883475,-759.88253,-759.923913,8
134491,CC1(C)CS(=O)(=O)N1,4.8715,70.09,-0.26514,0.04816,0.3133,0.137202,32.17,-761.077578,-761.069183,-761.068238,-761.110211,8
134492,CC1CCS(=O)(=O)N1,4.8179,70.24,-0.27514,0.05105,0.32619,0.139309,30.291,-761.09192,-761.083928,-761.082984,-761.124721,8
134493,C=C1CCS(=O)(=O)O1,-3.3352,66.38,-0.25409,0.00399,0.25808,0.103156,27.535,-779.769628,-779.76234,-779.761396,-779.801707,8
134494,CC1=CCS(=O)(=O)O1,-3.9061,65.62,-0.25128,0.00406,0.25534,0.102259,26.268,-779.776022,-779.769184,-779.768239,-779.807186,8
134495,CC1(C)CS(=O)(=O)O1,-4.8483,66.27,-0.28902,0.03482,0.32384,0.124719,31.113,-780.968053,-780.959714,-780.95877,-781.001459,8
134496,CC1CCS(=O)(=O)O1,4.4677,66.62,-0.29104,0.04785,0.33889,0.126873,29.306,-780.979465,-780.971592,-780.970648,-781.012276,8
134497,CC1CN1C(=S)NO,-3.9905,82.22,-0.22632,-0.02571,0.20061,0.126096,31.889,-739.972564,-739.963632,-739.962688,-740.00702,8
134498,CC1CN1S(C)(=O)=O,-4.0138,71.72,-0.27106,0.0601,0.33116,0.136072,32.747,-761.046928,-761.037909,-761.036964,-761.080975,8
134499,CC1CN1S(N)(=O)=O,2.1957,67.65,-0.2764,0.04758,0.32398,0.125586,32.006,-777.11136,-777.102682,-777.101737,-777.144678,8
134500,CC1CN(C(N)=S)C1,4.5011,88.36,-0.19559,0.0075,0.20309,0.15209,32.186,-704.111817,-704.102872,-704.101927,-704.1463,8
134501,Cc1cnccc1Cl,0.8072,78.18,-0.26127,-0.03274,0.22853,0.106779,25.841,-747.11463,-747.107652,-747.106708,-747.146295,8
134502,Cc1cn(C)cc1Cl,-3.5358,80.42,-0.20741,0.03415,0.24156,0.128158,28.036,-748.287929,-748.280211,-748.279267,-748.320553,8
134503,Cc1cncc(Cl)c1,-1.7839,79.34,-0.25288,-0.03225,0.22063,0.106334,24.062,-747.113509,-747.107126,-747.106182,-747.144664,8
134504,C=Cc1ncc(C)s1,1.0165,90.76,-0.22124,-0.04992,0.17132,0.115731,28.891,-685.681806,-685.673817,-685.672873,-685.714691,8
134505,Cc1cnc(CN)s1,0.533,83.17,-0.22442,-0.01316,0.21126,0.1285,30.225,-702.932251,-702.923844,-702.922899,-702.965642,8
134506,CC1=CN(C)C([NH])=[SH]1,-1.5554,84.99,-0.18576,0.01185,0.19761,0.127437,30.973,-702.928843,-702.92015,-702.919206,-702.962688,8
134507,Cc1cnc(C=O)s1,-4.6531,80.83,-0.25756,-0.08085,0.17671,0.091972,26.782,-721.621505,-721.613837,-721.612893,-721.654192,8
134508,Cc1cnc(CO)s1,-3.2124,78.79,-0.23907,-0.02748,0.21159,0.115522,29.405,-722.81145,-722.803046,-722.802102,-722.845612,8
134509,Cc1cn(C)c(=O)s1,1.6732,79.69,-0.20732,0.00813,0.21545,0.115565,29.746,-722.836753,-722.828358,-722.827414,-722.870028,8
134510,CC1CN(C)C(=S)N1,5.1761,87.35,-0.19919,0.00708,0.20627,0.152971,31.169,-704.13899,-704.130363,-704.129419,-704.1726,8
134511,C#Cc1ncc(C)s1,1.5586,88.17,-0.23069,-0.05057,0.18012,0.091694,28.141,-684.445893,-684.438149,-684.437205,-684.478291,8
134512,Cc1cnc(C#N)s1,-5.7299,80.68,-0.26159,-0.07511,0.18648,0.081393,25.982,-700.547298,-700.539925,-700.538981,-700.579559,8
134513,C=C1CNCS1(=O)=O,3.8302,70.4,-0.24733,-0.03372,0.21361,0.115843,28.59,-759.863311,-759.85567,-759.854726,-759.895769,8
134514,CC1=CN=CS1(=O)=O,-2.4843,67.49,-0.27402,-0.09563,0.17839,0.090532,25.658,-758.66589,-758.658877,-758.657933,-758.697462,8
134515,CC1(C)NCS1(=O)=O,3.0819,71.48,-0.26257,0.04177,0.30434,0.136937,32.658,-761.067819,-761.058996,-761.058052,-761.100845,8
134516,CC1CN(C)S1(=O)=O,-0.9351,71.17,-0.25258,0.05161,0.30419,0.137599,31.561,-761.071097,-761.062344,-761.0614,-761.104431,8
134517,CC1CNCS1(=O)=O,4.3849,70.68,-0.25363,0.04595,0.29958,0.139194,30.416,-761.07617,-761.068103,-761.067159,-761.108875,8
134518,Cc1c(N)csc1N,0.4693,83.49,-0.18086,0.01743,0.19829,0.127759,32.906,-702.927523,-702.918621,-702.917677,-702.96083,8
134519,Cc1cn(C)sc1=O,3.3994,81.92,-0.20843,-0.02388,0.18455,0.115013,30.069,-722.810865,-722.802245,-722.801301,-722.844585,8
134520,Cc1c(N)csc1O,0.7476,79.15,-0.18561,0.0144,0.20001,0.115178,32.027,-722.804673,-722.795954,-722.79501,-722.83768,8
134521,CC1CNC(=S)N1C,-5.5175,86.88,-0.19871,0.0076,0.20631,0.153098,31.176,-704.137592,-704.128975,-704.128031,-704.17113,8
134522,CC1CNC(=S)N1O,-4.5128,79.97,-0.21829,-0.00749,0.2108,0.12876,30.036,-740.017425,-740.009342,-740.008397,-740.050039,8
134523,C=C1CNC(=S)NC1,5.9709,87.09,-0.19634,-0.01081,0.18553,0.130942,28.75,-702.927688,-702.91989,-702.918946,-702.960769,8
134524,CC1=CNC(=S)NC1,5.4267,89.85,-0.20354,-0.01865,0.18489,0.130459,29.289,-702.944243,-702.936157,-702.935212,-702.977973,8
134525,CC1CNC(=S)NC1,-6.0538,86.51,-0.19491,0.01111,0.20602,0.154774,30.493,-704.141032,-704.132864,-704.13192,-704.174091,8
134526,CC1CNC(=S)NO1,5.1318,80.93,-0.20703,-0.00739,0.19964,0.129526,29.505,-740.010743,-740.002802,-740.001857,-740.043434,8
134527,Cc1c[nH]c(C)c1Cl,-1.4734,79.72,-0.20045,0.03745,0.2379,0.128157,30.674,-748.298518,-748.28986,-748.288916,-748.332337,8
134528,Cc1c[nH]c(N)c1Cl,2.735,75.53,-0.16521,0.05349,0.2187,0.115679,30.299,-764.339478,-764.330858,-764.329914,-764.372941,8
134529,CC1=CNC([N]O)=[SH]1,1.3578,78.88,-0.17761,0.01553,0.19314,0.103043,30.596,-738.811365,-738.80278,-738.801836,-738.844618,8
134530,Cc1c[nH]c(O)c1Cl,-0.5061,71.21,-0.18895,0.04413,0.23308,0.104879,29.536,-784.22183,-784.213658,-784.212714,-784.254599,8
134531,CC1=CN[SH]=C1[N]O,-1.9995,79.27,-0.18909,-0.01227,0.17682,0.10337,29.893,-738.798441,-738.790246,-738.789302,-738.831121,8
134532,Cc1cnncc1Cl,-2.5811,74.2,-0.24113,-0.05669,0.18444,0.094194,25.202,-763.130133,-763.123166,-763.122222,-763.161926,8
134533,Cc1cn(N)cc1Cl,3.4923,76.6,-0.20966,0.03145,0.24111,0.11741,29.583,-764.306116,-764.29795,-764.297006,-764.339063,8
134534,CC1=[SH]C(=O)N(N)[CH]1,1.4207,76.03,-0.2112,0.00559,0.21679,0.104597,29.36,-738.857244,-738.849034,-738.84809,-738.890043,8
134535,Cc1c(N)[nH]sc1=O,5.3743,77.39,-0.21445,-0.01302,0.20143,0.103854,30.784,-738.874449,-738.865971,-738.865027,-738.907428,8
134536,[CH2]C1=C[N]NS1(=O)=O,-3.0216,67.28,-0.25633,-0.08419,0.17214,0.079903,26.321,-774.703105,-774.696019,-774.695075,-774.734734,8
134537,C=C1CNNS1(=O)=O,3.4743,66.69,-0.25412,-0.03508,0.21904,0.104322,27.822,-775.884602,-775.877219,-775.876275,-775.916574,8
134538,CC1[CH][N]NS1(=O)=O,3.1864,64.73,-0.26414,-0.03186,0.23228,0.103277,28.215,-775.915237,-775.907638,-775.906694,-775.947295,8
134539,CC1CN(N)S1(=O)=O,-1.2193,68.44,-0.26042,0.04854,0.30896,0.126487,31.221,-777.091512,-777.083049,-777.082104,-777.124377,8
134540,CC1CNNS1(=O)=O,4.8105,67.01,-0.2583,0.04033,0.29863,0.127831,29.504,-777.0979,-777.090146,-777.089202,-777.130091,8
134541,Cc1cn(N)sc1=O,-3.1157,78.63,-0.21649,-0.03088,0.18561,0.104151,29.543,-738.831862,-738.823599,-738.822655,-738.864939,8
134542,Cc1c(N)nsc1O,0.0149,74.95,-0.20985,-0.00207,0.20778,0.104081,30.5,-738.868159,-738.859764,-738.85882,-738.901028,8
134543,Cc1cn(O)cc1Cl,2.5387,73.05,-0.21583,0.02634,0.24217,0.103985,29.159,-784.161591,-784.153489,-784.152545,-784.194508,8
134544,CC1=CN(O)C([NH])=[SH]1,2.2048,78.79,-0.18911,0.00271,0.19182,0.102959,30.092,-738.805493,-738.797198,-738.796254,-738.838418,8
134545,CC1CN(O)C(=S)N1,5.2178,81.33,-0.21913,-0.01019,0.20894,0.128561,30.126,-740.018014,-740.009868,-740.008924,-740.050771,8
134546,C=C1C=NOS1(=O)=O,4.267,63.2,-0.28421,-0.09998,0.18423,0.066916,25.453,-794.566204,-794.559177,-794.558233,-794.59819,8
134547,CC1C=NOS1(=O)=O,-4.6535,61.12,-0.29387,-0.04617,0.2477,0.09029,27.372,-795.779415,-795.771873,-795.770929,-795.811809,8
134548,CC1CN(O)S1(=O)=O,1.2276,65.39,-0.26037,0.03274,0.29311,0.113428,30.631,-796.950977,-796.942602,-796.941657,-796.983826,8
134549,C=Cc1sncc1C,-2.686,87.37,-0.2355,-0.05297,0.18253,0.116106,28.518,-685.672302,-685.664502,-685.663558,-685.705271,8
134550,C#Cc1sncc1C,-2.0004,84.58,-0.24379,-0.05565,0.18814,0.091454,26.109,-684.443782,-684.436776,-684.435832,-684.475403,8
134551,Cc1cnsc1C#N,1.6954,77.77,-0.27616,-0.07933,0.19683,0.081232,23.907,-700.545799,-700.539187,-700.538243,-700.577228,8
134552,Cc1cnsc1CN,3.1082,80.97,-0.24084,-0.02428,0.21656,0.128488,30.04,-702.922896,-702.914488,-702.913544,-702.956478,8
134553,Cc1cnsc1C=O,-0.2377,76.84,-0.26691,-0.08512,0.18179,0.092087,26.616,-721.619597,-721.611985,-721.611041,-721.65229,8
134554,Cc1cnsc1CO,0.1291,77.16,-0.24776,-0.02787,0.21989,0.11566,29.253,-722.802535,-722.794276,-722.793332,-722.836097,8
134555,C=C1CNS(=O)(=O)C1,4.9707,69.4,-0.27918,-0.01745,0.26173,0.115711,28.398,-759.876459,-759.86898,-759.868035,-759.909031,8
134556,CC1=CNS(=O)(=O)C1,-4.32,69.76,-0.22964,0.00804,0.23768,0.11478,29.354,-759.887963,-759.880088,-759.879144,-759.920659,8
134557,CC1CNS(=O)(=O)C1,-4.1818,69.21,-0.25952,0.04843,0.30795,0.139342,30.369,-761.087167,-761.079084,-761.07814,-761.120126,8
134558,C=C1CNS(=O)(=O)N1,3.8441,65.85,-0.23544,0.00736,0.2428,0.104326,28.068,-775.930177,-775.922774,-775.92183,-775.96235,8
134559,CC1CNS(=O)(=O)N1,5.4673,65.99,-0.27325,0.05349,0.32674,0.128283,29.522,-777.137273,-777.129485,-777.128541,-777.169751,8
134560,CC1CNS(=O)(=O)O1,-4.5481,62.2,-0.27725,0.04011,0.31736,0.115757,28.368,-797.019995,-797.01238,-797.011436,-797.052579,8
134561,Cc1coc(C)c1Cl,-0.0774,75.53,-0.21676,0.01385,0.23061,0.115806,29.13,-768.167447,-768.159177,-768.158233,-768.200779,8
134562,Cc1coc(N)c1Cl,-0.5832,71.93,-0.19038,0.03,0.22038,0.104998,29.049,-784.214175,-784.206106,-784.205162,-784.246947,8
134563,CC1=COC([N]N)=[SH]1,2.1029,79.03,-0.18601,0.0087,0.19471,0.104052,29.376,-738.816455,-738.808367,-738.807422,-738.849151,8
134564,C=C1COCS1(=O)=O,3.7651,67.2,-0.27209,-0.03982,0.23227,0.10271,27.772,-779.734601,-779.727001,-779.726057,-779.767626,8
134565,CC1(C)OCS1(=O)=O,-2.6526,68.09,-0.28722,0.02262,0.30984,0.12371,31.852,-780.944865,-780.93602,-780.935075,-780.978625,8
134566,CC1C(O)CS1(=O)=O,-4.0621,67.66,-0.27772,0.03818,0.3159,0.12501,31.461,-780.948289,-780.939722,-780.938778,-780.9815,8
134567,CC1COCS1(=O)=O,-3.6953,67.31,-0.26779,0.0322,0.29999,0.126351,29.685,-780.954456,-780.946357,-780.945413,-780.987499,8
134568,Cc1c(O)csc1N,-0.1071,79.16,-0.18306,0.01683,0.19989,0.115173,31.974,-722.806308,-722.797604,-722.79666,-722.839499,8
134569,C=C1CONC(=S)N1,-4.1391,85.31,-0.21806,-0.03657,0.18149,0.106321,27.327,-738.807033,-738.799823,-738.798879,-738.838977,8
134570,CC1CONC(=S)N1,-5.3073,81.52,-0.2081,-0.00943,0.19867,0.129771,29.238,-740.010856,-740.00307,-740.002126,-740.043429,8
134571,C=C1CONS1(=O)=O,-4.3632,63.6,-0.2895,-0.0461,0.2434,0.090874,27.103,-795.739163,-795.731842,-795.730898,-795.771368,8
134572,CC1CONS1(=O)=O,4.0603,63.8,-0.28829,0.0233,0.31159,0.11465,28.878,-796.95817,-796.950421,-796.949477,-796.990622,8
134573,Cc1c(N)s[nH]c1=O,-4.32,76.73,-0.21026,-0.02497,0.18529,0.103874,30.49,-738.87432,-738.865907,-738.864963,-738.907323,8
134574,C=C1COS(=O)(=O)C1,4.9133,65.65,-0.27831,-0.0242,0.25411,0.103136,27.421,-779.761379,-779.754,-779.753056,-779.793897,8
134575,CC1=COS(=O)(=O)C1,4.9997,65.52,-0.24874,0.00211,0.25085,0.102357,26.25,-779.770524,-779.763685,-779.762741,-779.801647,8
134576,CC1COS(=O)(=O)C1,5.6193,66.35,-0.29169,0.04945,0.34114,0.127012,29.223,-780.974391,-780.96654,-780.965595,-781.007374,8
134577,C=C1COS(=O)(=O)N1,4.401,62.42,-0.2484,-0.00415,0.24425,0.091658,27.177,-795.811797,-795.804501,-795.803557,-795.843942,8
134578,CC1COS(=O)(=O)N1,-5.8568,62.43,-0.28883,0.04484,0.33367,0.11565,28.428,-797.020538,-797.012796,-797.011852,-797.053611,8
134579,C#Cc1cc(C)cs1,-1.2236,91.2,-0.21863,-0.03361,0.18502,0.103162,29.389,-668.392729,-668.384806,-668.383862,-668.425303,8
134580,C=Cc1cscc1C,0.4366,92.08,-0.21653,-0.02146,0.19507,0.12789,29.664,-669.619889,-669.61209,-669.611146,-669.652314,8
134581,C#Cc1cscc1C,-0.2113,88.2,-0.22518,-0.02411,0.20107,0.103174,29.371,-668.392912,-668.385019,-668.384075,-668.425446,8
134582,Cc1csc(C#N)c1,-5.1128,83.78,-0.24977,-0.05668,0.19309,0.093085,27.057,-684.496859,-684.489349,-684.488405,-684.529264,8
134583,Cc1cscc1C#N,3.4738,81.5,-0.2552,-0.04627,0.20893,0.093063,27.072,-684.49876,-684.491272,-684.490328,-684.531127,8
134584,Cc1cscc1CN,1.3953,85.71,-0.22344,0.00074,0.22418,0.140109,31.244,-686.871983,-686.863584,-686.86264,-686.905074,8
134585,Cc1cscc1C=O,-2.4633,81.55,-0.24555,-0.05443,0.19112,0.103664,25.765,-705.570618,-705.563702,-705.562758,-705.602263,8
134586,Cc1cscc1CO,0.3243,81.56,-0.23261,-0.01091,0.2217,0.126938,30.747,-706.748941,-706.740342,-706.739397,-706.783009,8
134587,Cc1csc(C)c1Cl,-0.4902,90.56,-0.22648,-0.01304,0.21344,0.112409,28.975,-1091.150636,-1091.142703,-1091.141759,-1091.183639,8
134588,Cc1csc(C)c1C,-0.5868,89.9,-0.21218,0.0057,0.21788,0.149342,33.18,-670.835817,-670.826522,-670.825578,-670.870358,8
134589,Cc1csc(C)c1N,0.7513,86.88,-0.18871,0.01058,0.19929,0.138705,32.896,-686.883185,-686.874184,-686.87324,-686.916812,8
134590,Cc1csc(C)c1O,-0.5771,82.7,-0.20351,0.00449,0.208,0.126101,31.919,-706.761581,-706.75268,-706.751736,-706.79533,8
134591,C=Cc1cc(C)cs1,0.7647,94.55,-0.2075,-0.03521,0.17229,0.126844,28.138,-669.621928,-669.614414,-669.613469,-669.654527,8
134592,C=Cc1nc(C)cs1,-0.286,89.86,-0.22178,-0.05003,0.17175,0.1155,29.022,-685.683617,-685.675647,-685.674703,-685.71651,8
134593,Cc1csc(CN)c1,0.7106,86.42,-0.21505,0.0006,0.21565,0.139896,31.346,-686.871532,-686.862931,-686.861987,-686.905297,8
134594,Cc1csc(CN)n1,0.4356,82.43,-0.23172,-0.0185,0.21322,0.127962,30.497,-702.929962,-702.921386,-702.920442,-702.964178,8
134595,Cc1csc(C=O)c1,-3.3525,83.54,-0.24509,-0.06566,0.17943,0.103562,25.806,-705.571419,-705.564394,-705.56345,-705.603261,8
134596,Cc1csc(CO)c1,-1.1617,82.53,-0.22349,-0.00798,0.21551,0.12722,30.542,-706.750988,-706.742523,-706.741579,-706.784784,8
134597,Cc1csc(C=O)n1,-3.1337,79.85,-0.25685,-0.08142,0.17543,0.091769,26.878,-721.623401,-721.615774,-721.614829,-721.656081,8
134598,Cc1csc(CO)n1,-1.149,78.9,-0.23897,-0.02781,0.21116,0.115369,29.69,-722.809461,-722.801069,-722.800124,-722.843397,8
134599,C#Cc1nc(C)cs1,-0.7263,87.08,-0.23133,-0.05035,0.18098,0.091479,28.251,-684.44784,-684.440133,-684.439188,-684.480238,8
134600,Cc1csc(C#N)n1,-4.6585,79.83,-0.26126,-0.07515,0.18611,0.081189,26.082,-700.549049,-700.541719,-700.540775,-700.581288,8
134601,Cc1csc(N)c1Cl,1.0628,87.12,-0.18707,0.00981,0.19688,0.100572,30.13,-1107.195012,-1107.186636,-1107.185692,-1107.228355,8
134602,Cc1csc(N)c1C,-0.2449,86.88,-0.18562,0.01491,0.20053,0.138455,33.119,-686.880158,-686.871097,-686.870152,-686.913808,8
134603,Cc1csc(N)c1N,0.0152,83.63,-0.18844,0.00782,0.19626,0.128332,32.274,-702.929096,-702.920511,-702.919567,-702.96182,8
134604,Cc1csc(N)c1O,-0.2133,78.93,-0.20572,0.00392,0.20964,0.115073,31.847,-722.803894,-722.795234,-722.79429,-722.836952,8
134605,CC1=C[SH]=C([NH])N1C,2.8846,83.47,-0.18504,0.01751,0.20255,0.127444,30.927,-702.929167,-702.920671,-702.919727,-702.962545,8
134606,CC1=C[SH]=C([NH])N1O,-1.296,77.41,-0.1896,0.00745,0.19705,0.102895,30.107,-738.808979,-738.80078,-738.799836,-738.841666,8
134607,CC1=C[SH]=C([N]N)O1,1.9178,78.23,-0.19189,0.01133,0.20322,0.103627,29.525,-738.820995,-738.812762,-738.811817,-738.853972,8
134608,CC1=C[SH]=C([N]O)N1,2.8653,78.35,-0.17583,0.02239,0.19822,0.102879,30.767,-738.814059,-738.805469,-738.804525,-738.847252,8
134609,Cc1csc(O)c1C,-0.1609,82.47,-0.2013,0.00797,0.20927,0.125862,32.19,-706.757416,-706.748501,-706.747557,-706.790818,8
134610,Cc1csc(O)c1N,-0.5644,79.38,-0.18783,0.00868,0.19651,0.115301,31.737,-722.802822,-722.794251,-722.793307,-722.835575,8
134611,C[C]1C=[SH]C(=O)N1C,-4.4934,78.3,-0.20601,0.01073,0.21674,0.115755,29.581,-722.837216,-722.829073,-722.828129,-722.869931,8
134612,Cc1csc(=O)n1N,5.4737,75.16,-0.20833,0.00993,0.21826,0.104239,29.526,-738.850058,-738.841994,-738.84105,-738.882579,8
134613,C=Cc1nscc1C,-0.8146,87.44,-0.23238,-0.03956,0.19282,0.116201,28.507,-685.672877,-685.665255,-685.664311,-685.705227,8
134614,C#Cc1nscc1C,0.3743,83.88,-0.24078,-0.04449,0.19629,0.09147,28.114,-684.441521,-684.433797,-684.432853,-684.47412,8
134615,Cc1csnc1C#N,-3.4313,77.24,-0.27268,-0.06865,0.20403,0.081058,23.967,-700.544248,-700.537694,-700.53675,-700.575568,8
134616,Cc1csnc1CN,-1.6163,80.97,-0.23976,-0.0211,0.21866,0.128057,30.312,-702.921664,-702.913215,-702.912271,-702.95548,8
134617,Cc1csnc1C=O,-1.913,76.75,-0.26069,-0.07206,0.18863,0.092139,26.631,-721.621849,-721.614412,-721.613468,-721.654084,8
134618,Cc1csnc1CO,-0.7577,77.26,-0.24555,-0.02503,0.22052,0.115372,29.626,-722.801459,-722.793151,-722.792207,-722.834897,8
134619,Cc1csnc1NO,-1.4586,75.84,-0.22301,-0.02066,0.20235,0.104363,28.761,-738.809939,-738.802089,-738.801145,-738.842443,8
134620,CC1=C([NH])N(C)[SH]=C1,-1.6409,84.51,-0.19024,-0.0183,0.17194,0.12666,28.98,-702.908397,-702.900359,-702.899415,-702.94144,8
134621,C[C]1C=[SH]N(C)C1=O,-0.6345,79.51,-0.21255,-0.02842,0.18413,0.11495,27.719,-722.816898,-722.80918,-722.808236,-722.84943,8
134622,Cc1csn(N)c1=O,-0.2303,75.94,-0.2156,-0.02605,0.18955,0.103798,29.5,-738.837643,-738.829133,-738.828189,-738.871432,8
134623,CC1=C([NH])N(O)S[CH]1,-0.9385,78.64,-0.20451,-0.02849,0.17602,0.103084,29.659,-738.785147,-738.777097,-738.776153,-738.817726,8
134624,CC1CS(=O)(=O)C1C,-4.8545,74.23,-0.27507,0.04634,0.32141,0.148891,32.623,-745.024836,-745.016063,-745.015118,-745.058472,8
134625,CC1CS(=O)(=O)C1O,-3.4512,67.26,-0.27485,0.03518,0.31003,0.125744,30.877,-780.952719,-780.944505,-780.943561,-780.98533,8
134626,C=C1C=CS(=O)(=O)C1,4.7864,75.66,-0.2583,-0.06236,0.19594,0.10324,27.64,-742.62691,-742.619615,-742.618671,-742.65919,8
134627,CC1=CS(=O)(=O)C=C1,5.1394,71.9,-0.25622,-0.07667,0.17955,0.102567,28.473,-742.621315,-742.613705,-742.612761,-742.653356,8
134628,CC1=CS(=O)(=O)CC1,5.3817,74.0,-0.26616,-0.01943,0.24673,0.126384,29.842,-743.838736,-743.830644,-743.8297,-743.871847,8
134629,CC1C=CS(=O)(=O)C1,5.2001,72.93,-0.27459,-0.02678,0.24781,0.12666,29.528,-743.831246,-743.823421,-743.822477,-743.863922,8
134630,CC1=CS(=O)(=O)C=N1,3.6364,68.2,-0.27723,-0.09454,0.18269,0.090558,27.647,-758.669861,-758.662308,-758.661363,-758.701972,8
134631,CC1CS(=O)(=O)CN1,-4.3732,71.18,-0.24548,0.04577,0.29125,0.139098,30.535,-761.082413,-761.074327,-761.073383,-761.115473,8
134632,C=C1CS(=O)(=O)CO1,2.5357,67.64,-0.24453,0.00133,0.24586,0.10234,27.974,-779.747319,-779.739789,-779.738845,-779.779797,8
134633,CC1CS(=O)(=O)CO1,4.124,67.95,-0.26969,0.03635,0.30604,0.126088,29.708,-780.958146,-780.950158,-780.949213,-780.991076,8
134634,CC1CS(=O)(=O)N1C,-4.4959,70.36,-0.24849,0.05775,0.30624,0.137478,31.601,-761.069369,-761.06073,-761.059786,-761.102553,8
134635,CC1CS(=O)(=O)N1N,5.6062,68.44,-0.26128,0.05177,0.31305,0.126182,31.357,-777.092777,-777.084365,-777.083421,-777.125618,8
134636,CC1CS(=O)(=O)N1O,4.3994,65.46,-0.26175,0.03366,0.29541,0.113241,30.684,-796.95214,-796.943846,-796.942902,-796.984909,8
134637,CC1=CS(=O)(=O)N=C1,-6.2451,67.51,-0.28444,-0.09954,0.1849,0.091079,25.206,-758.681355,-758.674655,-758.673711,-758.712544,8
134638,CC1=CS(=O)(=O)NC1,5.8131,69.73,-0.26534,-0.02335,0.24199,0.115227,29.136,-759.884234,-759.87633,-759.875386,-759.916912,8
134639,CC1CS(=O)(=O)NN1,-3.9133,67.22,-0.25125,0.04669,0.29794,0.127763,29.68,-777.103943,-777.096133,-777.095189,-777.136394,8
134640,CC1CS(=O)(=O)NO1,-4.8418,63.43,-0.28649,0.02304,0.30953,0.114483,28.922,-796.960165,-796.952472,-796.951527,-796.992726,8
134641,CC1=CS(=O)(=O)OC1,6.3438,66.3,-0.27764,-0.03222,0.24542,0.102617,28.075,-779.769168,-779.761365,-779.760421,-779.802155,8
134642,CC1NC1S(C)(=O)=O,-2.5785,71.99,-0.26451,0.04408,0.30859,0.136104,32.929,-761.047504,-761.038408,-761.037463,-761.081589,8
134643,CC1NC1S(N)(=O)=O,0.7075,67.82,-0.26963,0.05264,0.32227,0.12565,32.277,-777.105953,-777.097104,-777.09616,-777.139704,8
134644,CC1NC1S(=O)(=O)O,-5.3835,63.43,-0.29183,0.03327,0.3251,0.113669,30.407,-796.992568,-796.984296,-796.983352,-797.025651,8
134645,CC1Nc2cscc21,1.541,83.47,-0.20423,-0.00329,0.20094,0.117281,27.518,-685.625595,-685.618556,-685.617612,-685.656975,8
134646,CC1Nc2csnc21,1.6878,79.37,-0.21862,-0.02609,0.19253,0.105533,26.474,-701.674347,-701.667462,-701.666517,-701.705641,8
134647,CC1Nc2nscc21,2.7479,79.12,-0.21974,-0.02188,0.19786,0.105683,26.44,-701.680734,-701.673863,-701.672918,-701.71199,8
134648,Cc1ncccc1Cl,0.7129,78.73,-0.25215,-0.03118,0.22097,0.106543,25.987,-747.115808,-747.108808,-747.107864,-747.147513,8
134649,C=Cc1cnc(C)s1,-0.2924,90.44,-0.22095,-0.04551,0.17544,0.115591,28.96,-685.683043,-685.674965,-685.674021,-685.716286,8
134650,Cc1nc(C)c(C)s1,0.5442,87.16,-0.22062,-0.01185,0.20877,0.137728,32.212,-686.8977,-686.888446,-686.887502,-686.932414,8
134651,C=Cc1csc(C)n1,0.7582,89.4,-0.21758,-0.02815,0.18943,0.11559,28.976,-685.684445,-685.676441,-685.675497,-685.717667,8
134652,Cc1ncc(Cl)cn1,0.1445,75.5,-0.25629,-0.05114,0.20515,0.09438,25.189,-763.166479,-763.159305,-763.158361,-763.19963,8
134653,Cc1ncc(CN)s1,1.6559,83.03,-0.2292,-0.01611,0.21309,0.128357,30.205,-702.931588,-702.923068,-702.922124,-702.965591,8
134654,Cc1nc(C)c(N)s1,1.1816,84.48,-0.19553,-0.00354,0.19199,0.126762,32.087,-702.941208,-702.932177,-702.931232,-702.975167,8
134655,C=Cc1nsc(C)n1,1.5453,83.75,-0.23913,-0.05294,0.18619,0.103827,25.815,-701.73881,-701.731754,-701.73081,-701.770776,8
134656,Cc1ncc(C=O)s1,-2.4034,79.21,-0.25961,-0.07558,0.18403,0.092024,26.709,-721.630851,-721.62311,-721.622165,-721.664262,8
134657,Cc1ncc(CO)s1,0.7898,78.92,-0.24006,-0.02777,0.21229,0.115418,29.651,-722.80877,-722.800217,-722.799272,-722.843147,8
134658,Cc1nc(C)c(O)s1,-0.4133,80.02,-0.20596,-0.00674,0.19922,0.113766,29.347,-722.81706,-722.808734,-722.807789,-722.850409,8
134659,Cc1nc(CN)cs1,0.3898,82.41,-0.22744,-0.01854,0.2089,0.128099,30.356,-702.932553,-702.923993,-702.923049,-702.966832,8
134660,Cc1nc(C=O)cs1,-3.3219,78.82,-0.25326,-0.06044,0.19282,0.091735,26.929,-721.626597,-721.618909,-721.617965,-721.659602,8
134661,Cc1nc(CO)cs1,2.1401,78.46,-0.23952,-0.02605,0.21347,0.115602,29.394,-722.813389,-722.805068,-722.804123,-722.847547,8
134662,Cc1nc(C=O)ns1,4.7097,73.1,-0.26472,-0.08326,0.18146,0.079892,23.858,-737.677361,-737.670607,-737.669663,-737.709105,8
134663,Cc1nc(CO)ns1,2.9211,73.67,-0.26371,-0.04573,0.21798,0.10381,26.323,-738.869388,-738.862059,-738.861115,-738.901978,8
134664,C#Cc1csc(C)n1,-1.0307,85.7,-0.22871,-0.03558,0.19313,0.091374,28.373,-684.448972,-684.441143,-684.440198,-684.48186,8
134665,C#Cc1cnc(C)s1,-0.2097,87.52,-0.22985,-0.04601,0.18384,0.091521,28.304,-684.450767,-684.442874,-684.44193,-684.483802,8
134666,Cc1nc(C#N)cs1,4.9137,78.78,-0.26181,-0.05812,0.20369,0.08118,26.143,-700.553222,-700.545804,-700.54486,-700.585853,8
134667,Cc1ncc(C#N)s1,4.2614,80.03,-0.26271,-0.06948,0.19323,0.08131,26.042,-700.553715,-700.54619,-700.545246,-700.586949,8
134668,CC1=NC=CS1(=O)=O,1.6132,67.51,-0.27287,-0.09262,0.18025,0.09041,25.749,-758.671624,-758.664627,-758.663683,-758.703174,8
134669,CC1N(C)CS1(=O)=O,4.5019,72.48,-0.24686,0.04063,0.28749,0.136531,31.862,-761.055123,-761.046326,-761.045382,-761.088708,8
134670,CC1NC(C)S1(=O)=O,0.0004,72.31,-0.26212,0.04775,0.30987,0.137497,32.121,-761.070646,-761.061794,-761.06085,-761.10401,8
134671,CC1NCCS1(=O)=O,3.5866,70.91,-0.24254,0.04815,0.29069,0.139249,30.591,-761.084018,-761.075833,-761.074889,-761.117103,8
134672,Cc1ncncc1Cl,0.9328,73.87,-0.25905,-0.04744,0.21161,0.094831,24.991,-763.166135,-763.159211,-763.158267,-763.197904,8
134673,Cc1nc(N)c(C)s1,0.8053,83.74,-0.19021,-0.00769,0.18252,0.127004,31.898,-702.946972,-702.937909,-702.936965,-702.981586,8
134674,Cc1nc(N)c(O)s1,0.3769,76.38,-0.16738,-0.00144,0.16594,0.10196,28.312,-738.860915,-738.852898,-738.851954,-738.894107,8
134675,C#Cc1nsc(C)n1,-1.8387,80.77,-0.25231,-0.05554,0.19677,0.079696,25.104,-700.500782,-700.49398,-700.493036,-700.532242,8
134676,Cc1nc(C#N)ns1,-5.8871,73.9,-0.28862,-0.08,0.20862,0.069308,23.039,-716.60207,-716.595636,-716.594692,-716.633336,8
134677,C=C1[N][CH]NS1(=O)=O,-1.7357,66.94,-0.25339,-0.06091,0.19248,0.080057,26.414,-774.735161,-774.728034,-774.72709,-774.766835,8
134678,CC1=NC=NS1(=O)=O,3.7544,63.05,-0.29436,-0.11093,0.18343,0.079258,24.371,-774.737971,-774.731243,-774.730299,-774.769265,8
134679,CC1(N)CNS1(=O)=O,-4.2726,67.22,-0.2558,0.04424,0.30004,0.126244,32.085,-777.121699,-777.113153,-777.112209,-777.154374,8
134680,CC1[N][CH]NS1(=O)=O,1.5515,64.87,-0.26924,-0.01261,0.25663,0.103513,28.25,-775.946777,-775.939114,-775.938169,-775.979025,8
134681,Cc1nc(N)sc1C,0.4415,84.18,-0.19708,0.00636,0.20344,0.127314,31.976,-702.949039,-702.94023,-702.939286,-702.982451,8
134682,Cc1nc(N)sc1O,-0.9452,76.63,-0.19712,0.00198,0.1991,0.103712,30.813,-738.868009,-738.859609,-738.858665,-738.900671,8
134683,Cc1nc(O)c(C)s1,-0.805,79.52,-0.20519,-0.01663,0.18856,0.114787,30.629,-722.82842,-722.819684,-722.81874,-722.862745,8
134684,Cc1nc(O)c(N)s1,0.1514,76.36,-0.19179,-0.01221,0.17958,0.103783,30.52,-738.869868,-738.861289,-738.860345,-738.903389,8
134685,Cc1nc(=O)n(C)s1,-2.1909,75.72,-0.22892,-0.04231,0.18661,0.103156,26.76,-738.879115,-738.871522,-738.870577,-738.911662,8
134686,CC1(N)COS1(=O)=O,4.6408,63.93,-0.2642,0.01749,0.28169,0.11438,30.703,-797.013365,-797.005054,-797.004109,-797.046081,8
134687,Cc1[nH]c(=O)sc1C,4.491,79.57,-0.2063,0.01142,0.21772,0.11544,30.433,-722.845028,-722.836587,-722.835643,-722.87811,8
134688,Cc1[nH]c(=O)sc1N,-5.1338,76.26,-0.19221,0.0123,0.20451,0.104262,30.422,-738.886727,-738.878348,-738.877404,-738.919581,8
134689,Cc1nc(=O)sn1C,6.5491,76.13,-0.22839,-0.03039,0.198,0.103299,27.036,-738.879574,-738.871961,-738.871017,-738.912004,8
134690,C=Cc1scnc1C,-0.7444,87.75,-0.22215,-0.04382,0.17833,0.115923,28.692,-685.677468,-685.669637,-685.668693,-685.710473,8
134691,C#Cc1scnc1C,-0.595,85.23,-0.23051,-0.04541,0.1851,0.091577,28.235,-684.450107,-684.442357,-684.441413,-684.482594,8
134692,Cc1ncsc1C#N,-3.1971,78.27,-0.26335,-0.06828,0.19507,0.081464,25.933,-700.553343,-700.546021,-700.545077,-700.585582,8
134693,Cc1ncsc1CN,-2.001,81.95,-0.22831,-0.01465,0.21366,0.128404,30.138,-702.929043,-702.920645,-702.9197,-702.962692,8
134694,Cc1ncsc1C=O,2.2698,77.35,-0.25795,-0.07557,0.18238,0.091865,24.72,-721.627753,-721.620931,-721.619987,-721.659325,8
134695,Cc1ncsc1CO,-0.2551,77.69,-0.2371,-0.02688,0.21022,0.115851,29.373,-722.807379,-722.799154,-722.798209,-722.840715,8
134696,C=C1NC(=S)N=C1C,5.3995,97.37,-0.21824,-0.0973,0.12094,0.105345,27.851,-701.743111,-701.735517,-701.734572,-701.77544,8
134697,CC1NC(=S)N2CC12,6.1527,83.91,-0.20563,-0.02289,0.18274,0.13001,27.883,-702.898425,-702.891062,-702.890118,-702.930514,8
134698,[CH2]c1[nH]c(=S)[nH]c1[CH2],3.8369,95.45,-0.21941,-0.05663,0.16278,0.106059,28.3,-701.744758,-701.737371,-701.736427,-701.776745,8
134699,C=C1NC(=S)NC1C,-4.7818,90.12,-0.20931,-0.01766,0.19165,0.129135,30.326,-702.944043,-702.935841,-702.934897,-702.97752,8
134700,CC1NC(=S)NC1C,5.8906,86.9,-0.19893,0.0043,0.20323,0.153426,31.459,-704.143436,-704.135125,-704.134181,-704.176337,8
134701,C=C1NC(=S)NC1=O,2.2125,84.96,-0.23503,-0.08113,0.1539,0.083284,25.6,-737.709603,-737.70272,-737.701776,-737.741231,8
134702,CC1NC(=S)NC1=O,-2.5093,78.9,-0.22452,-0.04173,0.18279,0.106308,27.736,-738.912268,-738.904604,-738.90366,-738.944983,8
134703,C=C1C=CNC(=S)N1,-3.3804,91.33,-0.20994,-0.03726,0.17268,0.107801,26.938,-701.749405,-701.742424,-701.74148,-701.781029,8
134704,CC1C=CNC(=S)N1,-4.8764,87.64,-0.20561,-0.02242,0.18319,0.130699,29.096,-702.942046,-702.934214,-702.933269,-702.975424,8
134705,C[C]1[N]CS(=O)(=O)N1,-3.4823,65.7,-0.26648,-0.00754,0.25894,0.103099,28.533,-775.953377,-775.945574,-775.94463,-775.985882,8
134706,Cc1[nH]cc(Cl)c1C,-3.2551,79.86,-0.20097,0.03661,0.23758,0.128062,30.694,-748.297124,-748.288399,-748.287455,-748.331468,8
134707,Cc1[nH]cc(Cl)c1Cl,-3.1757,79.94,-0.21451,0.02056,0.23507,0.091352,28.31,-1168.606766,-1168.598689,-1168.597745,-1168.640567,8
134708,Cc1[nH]cc(Cl)c1N,-2.3783,76.45,-0.19078,0.03687,0.22765,0.117327,30.412,-764.341124,-764.332625,-764.33168,-764.374481,8
134709,Cc1[nH]cc(Cl)c1O,-1.8472,72.77,-0.19313,0.03364,0.22677,0.104763,29.56,-784.21988,-784.21161,-784.210666,-784.252955,8
134710,Cc1[nH]cc(N)c1Cl,-0.5539,76.1,-0.16869,0.04495,0.21364,0.11585,30.107,-764.339721,-764.33119,-764.330246,-764.373831,8
134711,Cc1[nH]cc(O)c1Cl,2.6084,72.05,-0.19427,0.0341,0.22837,0.104804,29.525,-784.220203,-784.211936,-784.210992,-784.253524,8
134712,Cc1[nH]c(N)cc1Cl,-2.9691,77.03,-0.18743,0.0394,0.22683,0.11728,30.306,-764.344307,-764.335816,-764.334872,-764.377806,8
134713,CC1=C(C)[SH]=C([NH])N1,-3.2547,85.36,-0.18598,0.01339,0.19937,0.127237,31.801,-702.938281,-702.929558,-702.928613,-702.971579,8
134714,CC1=C(O)[SH]=C([NH])N1,3.7146,77.22,-0.17973,0.00583,0.18556,0.102694,29.204,-738.854207,-738.846125,-738.845181,-738.887011,8
134715,Cc1[nH]c(O)cc1Cl,3.0127,72.66,-0.18617,0.04079,0.22696,0.103939,27.962,-784.217613,-784.209811,-784.208867,-784.25027,8
134716,Cc1[nH]c(=O)sc1C,-4.491,79.57,-0.2063,0.01142,0.21772,0.11544,30.433,-722.845028,-722.836587,-722.835643,-722.878111,8
134717,Cc1[nH]c(=O)sc1N,-5.1324,76.26,-0.19217,0.01225,0.20442,0.104263,30.421,-738.886726,-738.878348,-738.877404,-738.919577,8
134718,Cc1[nH][nH]c(=O)c1Cl,2.1677,69.84,-0.22642,-0.02579,0.20063,0.094067,26.962,-800.26312,-800.255543,-800.254599,-800.295846,8
134719,C[C]1NOC([NH])=C1Cl,-3.4044,72.16,-0.22103,-0.02721,0.19382,0.092967,27.15,-800.217503,-800.209914,-800.20897,-800.250079,8
134720,CC1=C(Cl)C([NH])=[SH]N1,1.5637,86.21,-0.19812,-0.0317,0.16642,0.08878,28.271,-1123.222821,-1123.214743,-1123.213798,-1123.256683,8
134721,CC1=C(C)C([NH])=[SH]N1,2.7205,85.89,-0.20109,-0.01641,0.18468,0.126909,31.459,-702.917225,-702.908557,-702.907613,-702.950706,8
134722,CC1=C(O)C([NH])=[SH]N1,-3.5982,78.83,-0.19814,-0.0186,0.17954,0.103315,30.172,-738.832594,-738.824276,-738.823332,-738.865598,8
134723,Cc1[nH]sc(=O)c1C,-4.6382,80.33,-0.20695,-0.01801,0.18894,0.113486,27.461,-722.821911,-722.814173,-722.813229,-722.854945,8
134724,Cc1[nH]sc(=O)c1N,-3.8835,77.49,-0.20642,-0.02853,0.17789,0.104104,30.133,-738.867548,-738.859216,-738.858272,-738.900427,8
134725,Cc1nn(C)cc1Cl,-2.1865,76.47,-0.22885,0.01481,0.24366,0.11677,26.672,-764.334238,-764.326744,-764.3258,-764.366813,8
134726,C=Cc1nnc(C)s1,-0.2338,85.32,-0.24751,-0.06079,0.18672,0.103507,28.093,-701.715814,-701.707951,-701.707007,-701.748626,8
134727,Cc1nnc(C=O)s1,3.6188,75.07,-0.27104,-0.09309,0.17795,0.079491,26.125,-737.651544,-737.643904,-737.64296,-737.684419,8
134728,Cc1nnc(CO)s1,-0.4692,74.68,-0.26307,-0.03825,0.22482,0.103578,28.58,-738.844652,-738.836461,-738.835517,-738.87846,8
134729,Cc1nn(C)c(=O)s1,1.9254,76.12,-0.23359,-0.01483,0.21876,0.103709,28.755,-738.878613,-738.870392,-738.869448,-738.911772,8
134730,C#Cc1nnc(C)s1,0.4533,83.03,-0.25737,-0.06277,0.1946,0.079396,27.339,-700.478728,-700.471095,-700.470151,-700.511133,8
134731,Cc1nnc(C#N)s1,-4.6597,75.86,-0.29014,-0.08852,0.20162,0.068988,25.257,-716.577988,-716.570708,-716.569764,-716.610271,8
134732,CC1=NN=CS1(=O)=O,-0.8567,63.77,-0.28065,-0.10601,0.17464,0.078017,27.259,-774.695708,-774.688035,-774.687091,-774.727969,8
134733,Cc1nn(C)sc1=O,2.6555,79.12,-0.22301,-0.0521,0.17091,0.102894,29.18,-738.846686,-738.838297,-738.837353,-738.880062,8
134734,Cc1n[nH]c(C)c1Cl,2.3021,75.28,-0.22952,0.01612,0.24564,0.116828,29.264,-764.342836,-764.334363,-764.333418,-764.37709,8
134735,Cc1nn(O)cc1Cl,-1.3487,69.55,-0.22806,0.011,0.23906,0.09221,25.965,-800.20913,-800.201802,-800.200858,-800.241459,8
134736,C=Cc1snnc1C,-3.1349,84.35,-0.24649,-0.07402,0.17247,0.102982,28.275,-701.704613,-701.696498,-701.695554,-701.738856,8
134737,C#Cc1snnc1C,3.3914,81.33,-0.25591,-0.07382,0.18209,0.079097,27.518,-700.473431,-700.465679,-700.464734,-700.506382,8
134738,Cc1nnsc1C#N,-0.4583,74.57,-0.28407,-0.09811,0.18596,0.0688,25.38,-716.573811,-716.566462,-716.565518,-716.606377,8
134739,Cc1nnsc1C=O,0.1954,73.09,-0.27183,-0.10387,0.16796,0.079344,24.105,-737.647701,-737.640877,-737.639933,-737.679462,8
134740,Cc1nnsc1CO,-1.8895,73.86,-0.25463,-0.05294,0.20169,0.103129,28.724,-738.832703,-738.824442,-738.823497,-738.866557,8
134741,C[C]1CS(=O)(=O)N[N]1,3.5986,66.5,-0.25744,-0.02457,0.23287,0.102816,28.489,-775.923511,-775.915846,-775.914902,-775.955718,8
134742,Cc1noc(C)c1Cl,0.6596,71.67,-0.24754,-0.01389,0.23365,0.103759,28.152,-784.195079,-784.186924,-784.18598,-784.228573,8
134743,CC1=NOS(=O)(=O)C1,4.5653,62.51,-0.28648,-0.03865,0.24783,0.089873,27.68,-795.78779,-795.780221,-795.779277,-795.820148,8
134744,C=Cc1csnc1C,-1.5791,87.49,-0.22957,-0.03516,0.19441,0.116083,28.574,-685.674207,-685.666567,-685.665623,-685.706587,8
134745,C#Cc1csnc1C,-1.5467,83.92,-0.23809,-0.04031,0.19778,0.09142,28.241,-684.446627,-684.438915,-684.437971,-684.479103,8
134746,Cc1nscc1C#N,-2.2411,77.35,-0.27176,-0.0628,0.20896,0.081231,25.992,-700.550982,-700.543659,-700.542715,-700.58332,8
134747,Cc1nscc1CN,-3.3169,81.03,-0.23586,-0.01674,0.21912,0.128231,30.15,-702.926146,-702.917855,-702.916911,-702.959421,8
134748,Cc1nscc1C=O,1.2749,77.04,-0.26136,-0.06686,0.1945,0.092021,26.671,-721.624822,-721.617379,-721.616435,-721.657067,8
134749,Cc1nscc1CO,0.8201,77.52,-0.2476,-0.02668,0.22092,0.115707,29.345,-722.805721,-722.797617,-722.796672,-722.838737,8
134750,Cc1nsc(C)c1Cl,-0.1196,86.07,-0.24523,-0.03033,0.2149,0.100738,29.848,-1107.204757,-1107.196103,-1107.195159,-1107.239425,8
134751,Cc1nsc(C)c1C,0.5533,85.46,-0.23518,-0.01338,0.2218,0.137577,32.091,-686.891993,-686.882765,-686.881821,-686.927148,8
134752,Cc1nsc(C)c1N,0.4594,82.69,-0.20316,-0.00949,0.19367,0.127072,31.791,-702.938296,-702.929479,-702.928535,-702.971751,8
134753,Cc1nsc(C)c1O,-1.8631,78.66,-0.21946,-0.01599,0.20347,0.114296,30.865,-722.815609,-722.80681,-722.805866,-722.849596,8
134754,C=Cc1nc(C)ns1,1.5574,84.62,-0.24635,-0.0652,0.18115,0.103882,25.762,-701.739313,-701.732277,-701.731333,-701.771244,8
134755,Cc1nsc(C=O)n1,-1.1382,73.75,-0.27771,-0.10057,0.17714,0.079869,23.822,-737.674835,-737.668069,-737.667125,-737.706662,8
134756,Cc1nsc(CO)n1,-0.3925,73.67,-0.264,-0.04421,0.21979,0.103805,28.341,-738.869691,-738.861558,-738.860614,-738.903384,8
134757,C#Cc1nc(C)ns1,-1.0845,81.64,-0.25714,-0.07025,0.18689,0.079724,25.054,-700.502996,-700.496206,-700.495262,-700.534458,8
134758,Cc1nsc(C#N)n1,-2.9635,74.68,-0.28871,-0.09628,0.19243,0.069301,22.996,-716.601723,-716.595296,-716.594351,-716.633001,8
134759,Cc1nsc(O)c1C,0.8578,78.2,-0.22765,-0.00595,0.2217,0.114376,30.921,-722.814366,-722.805615,-722.804671,-722.847973,8
134760,Cc1nsc(O)c1N,1.0576,75.19,-0.19972,-0.00452,0.1952,0.10324,28.819,-738.858581,-738.850629,-738.849685,-738.891039,8
134761,Cc1nsc(=O)n1C,-4.1974,73.75,-0.2329,-0.0067,0.2262,0.104158,28.431,-738.895718,-738.887754,-738.886809,-738.928326,8
134762,C=Cc1nsnc1C,-2.0545,82.99,-0.24238,-0.05667,0.18571,0.10445,27.441,-701.72939,-701.721924,-701.72098,-701.761653,8
134763,C#Cc1nsnc1C,-1.6687,79.84,-0.2513,-0.06509,0.18621,0.079701,24.972,-700.496714,-700.489984,-700.48904,-700.52808,8
134764,Cc1nsnc1C#N,2.1559,73.12,-0.28482,-0.0891,0.19572,0.069333,22.882,-716.598284,-716.591913,-716.590969,-716.629486,8
134765,Cc1nsnc1C=O,-0.7746,72.37,-0.27192,-0.08794,0.18398,0.080317,25.599,-737.676343,-737.669029,-737.668085,-737.708613,8
134766,Cc1nsnc1CO,1.0895,73.12,-0.25755,-0.04943,0.20812,0.104069,28.242,-738.86086,-738.852898,-738.851954,-738.893934,8
134767,Cc1nsn(C)c1=O,-1.4788,75.87,-0.22357,-0.0486,0.17497,0.103142,28.831,-738.868863,-738.860529,-738.859585,-738.902246,8
134768,CC1NS(=O)(=O)C1C,4.5916,70.36,-0.26379,0.04898,0.31277,0.13769,31.896,-761.075987,-761.067371,-761.066427,-761.109271,8
134769,CC1NS(=O)(=O)C1N,3.5037,67.45,-0.25116,0.04066,0.29182,0.12685,31.562,-777.124092,-777.115541,-777.114597,-777.157888,8
134770,CC1NS(=O)(=O)C1O,-3.3992,63.32,-0.27258,0.03551,0.30809,0.114126,30.444,-797.00121,-796.992946,-796.992001,-797.034492,8
134771,C=C1C=CS(=O)(=O)N1,-4.2024,72.34,-0.24193,-0.06449,0.17744,0.091797,27.387,-758.679726,-758.672565,-758.671621,-758.711289,8
134772,CC1=NS(=O)(=O)C=C1,5.0558,67.7,-0.28929,-0.09381,0.19548,0.091236,27.205,-758.687184,-758.679837,-758.678893,-758.718976,8
134773,CC1C=CS(=O)(=O)N1,-4.7286,68.56,-0.26774,-0.03001,0.23773,0.115372,28.887,-759.879187,-759.871515,-759.870571,-759.911829,8
134774,CC1=NS(=O)(=O)C=N1,3.5636,63.75,-0.29912,-0.10977,0.18935,0.079325,26.361,-774.738889,-774.731594,-774.73065,-774.770748,8
134775,C=C1NS(=O)(=O)CO1,2.2515,63.89,-0.23793,0.01146,0.24939,0.091042,27.541,-795.800294,-795.792918,-795.791974,-795.832391,8
134776,C=C1C=NS(=O)(=O)N1,5.509,67.71,-0.25908,-0.08801,0.17107,0.080385,26.188,-774.738953,-774.731999,-774.731055,-774.770346,8
134777,CC1=NS(=O)(=O)N=C1,-6.2824,63.52,-0.31687,-0.11434,0.20253,0.079693,26.18,-774.745323,-774.738109,-774.737164,-774.777072,8
134778,CC1OC1S(C)(=O)=O,-0.8163,68.55,-0.27801,0.03087,0.30888,0.123265,32.21,-780.931008,-780.921943,-780.920999,-780.965359,8
134779,CC1OC1S(N)(=O)=O,-1.6171,64.46,-0.28517,0.03788,0.32305,0.112745,31.584,-796.986148,-796.977407,-796.976463,-797.019932,8
134780,CC1Oc2cscc21,1.1527,78.66,-0.21499,-0.00818,0.20681,0.104799,26.576,-705.50335,-705.496451,-705.495507,-705.53466,8
134781,CC1Oc2csnc21,1.3776,74.66,-0.23048,-0.03221,0.19827,0.092973,25.583,-721.549871,-721.543112,-721.542168,-721.581104,8
134782,CC1Oc2nscc21,-2.1681,74.17,-0.23465,-0.02896,0.20569,0.093337,25.334,-721.558891,-721.55219,-721.551246,-721.590072,8
134783,CC1Oc2nsnc21,2.7058,70.3,-0.24746,-0.05627,0.19119,0.081387,24.518,-737.604113,-737.597512,-737.596568,-737.635239,8
134784,Cc1occ(Cl)c1C,1.6822,75.68,-0.21753,0.01295,0.23048,0.115708,29.161,-768.166169,-768.157855,-768.156911,-768.199733,8
134785,Cc1occ(Cl)c1N,-1.1629,72.59,-0.19804,0.01449,0.21253,0.104763,29.035,-784.209889,-784.201652,-784.200708,-784.243227,8
134786,Cc1occ(N)c1Cl,-0.497,72.18,-0.19854,0.01794,0.21648,0.104895,29.08,-784.21145,-784.203334,-784.20239,-784.244463,8
134787,C=C1OC=CS1(=O)=O,3.5639,65.69,-0.25749,-0.05275,0.20474,0.079229,26.246,-778.537436,-778.530379,-778.529435,-778.569153,8
134788,C=C1OCCS1(=O)=O,3.3028,67.45,-0.25054,-0.01388,0.23666,0.10295,27.85,-779.745768,-779.738302,-779.737357,-779.77787,8
134789,CC1(O)CCS1(=O)=O,-2.3061,67.64,-0.26938,0.04522,0.3146,0.124964,31.561,-780.959353,-780.950979,-780.950034,-780.991979,8
134790,CC1OC(C)S1(=O)=O,-0.0001,68.95,-0.28516,0.03048,0.31564,0.12427,31.35,-780.947796,-780.93905,-780.938106,-780.981217,8
134791,CC1OCCS1(=O)=O,2.8173,67.69,-0.26648,0.04039,0.30687,0.126254,29.722,-780.96005,-780.952021,-780.951077,-780.99285,8
134792,Cc1oc(N)cc1Cl,-2.4225,73.76,-0.18822,0.02758,0.2158,0.104753,29.084,-784.217111,-784.209007,-784.208063,-784.250013,8
134793,C=C1OC=NS1(=O)=O,-4.5974,61.34,-0.28219,-0.06654,0.21565,0.068207,24.763,-794.608423,-794.601658,-794.600714,-794.639855,8
134794,CC1(O)CNS1(=O)=O,2.9673,63.45,-0.27129,0.03206,0.30335,0.113569,30.985,-797.004453,-796.996054,-796.99511,-797.03755,8
134795,CC1(O)CS(=O)(=O)C1,4.8634,67.14,-0.27771,0.03498,0.31269,0.124598,31.739,-780.950548,-780.942249,-780.941305,-780.983193,8
134796,Cc1onc(N)c1Cl,-0.6341,68.13,-0.22619,-0.00037,0.22582,0.092174,26.855,-800.244198,-800.236551,-800.235607,-800.276995,8
134797,CC1OS(=O)(=O)C1C,-4.8002,66.14,-0.28976,0.03185,0.32161,0.125454,30.712,-780.964781,-780.956348,-780.955403,-780.998074,8
134798,CC1OS(=O)(=O)C1N,-3.9509,63.58,-0.26631,0.0258,0.29211,0.114783,30.293,-797.013499,-797.005276,-797.004332,-797.046306,8
134799,C=C1C=CS(=O)(=O)O1,4.0309,68.54,-0.25979,-0.07372,0.18607,0.079535,25.936,-778.562936,-778.556066,-778.555122,-778.594385,8
134800,CC1C=CS(=O)(=O)O1,-4.9598,65.3,-0.28186,-0.03887,0.24299,0.102841,27.797,-779.766478,-779.758991,-779.758047,-779.798895,8
134801,Cc1scc2c1CC2,0.9071,87.95,-0.21703,-0.00626,0.21077,0.128299,28.403,-669.590166,-669.5826,-669.581656,-669.622485,8
134802,Cc1scc2c1NC2,-1.1774,84.38,-0.20072,-0.00281,0.19791,0.117116,27.792,-685.62435,-685.616938,-685.615994,-685.656402,8
134803,Cc1scc2c1OC2,0.8121,79.74,-0.21086,-0.00764,0.20322,0.10468,26.827,-705.499924,-705.492665,-705.491721,-705.531882,8
134804,Cc1scc2c1CN2,2.0436,84.17,-0.18107,0.0112,0.19227,0.116014,26.97,-685.619614,-685.612356,-685.611411,-685.651679,8
134805,Cc1scc2c1CO2,-0.5154,79.32,-0.21082,-0.00649,0.20433,0.104501,26.945,-705.500495,-705.493182,-705.492238,-705.532791,8
134806,C=Cc1ccsc1C,-0.2946,91.17,-0.21266,-0.02465,0.18801,0.127624,29.758,-669.619445,-669.611501,-669.610557,-669.652263,8
134807,C#Cc1ccsc1C,-0.0251,88.38,-0.22047,-0.02356,0.19691,0.103162,29.383,-668.393015,-668.38503,-668.384086,-668.425874,8
134808,Cc1sccc1C#N,-3.8432,81.62,-0.24916,-0.04456,0.2046,0.093087,27.067,-684.499286,-684.491724,-684.49078,-684.531914,8
134809,Cc1sccc1CN,-1.3822,85.67,-0.21477,-0.00378,0.21099,0.139989,31.279,-686.870449,-686.861907,-686.860963,-686.903952,8
134810,Cc1sccc1C=O,2.6843,81.67,-0.243,-0.05431,0.18869,0.103607,27.845,-705.570962,-705.563037,-705.562093,-705.605354,8
134811,Cc1sccc1CO,0.527,81.94,-0.22465,-0.00787,0.21678,0.127227,30.538,-706.750136,-706.741657,-706.740713,-706.784014,8
134812,Cc1scc(Cl)c1C,-1.525,90.72,-0.2262,-0.01396,0.21224,0.112347,29.005,-1091.148738,-1091.140773,-1091.139829,-1091.181925,8
134813,Cc1scc(Cl)c1N,1.0704,87.62,-0.20111,-0.00804,0.19307,0.101715,30.788,-1107.196459,-1107.187887,-1107.186943,-1107.230323,8
134814,Cc1scc(N)c1Cl,0.0379,87.32,-0.20128,-0.00575,0.19553,0.101686,30.893,-1107.197784,-1107.189183,-1107.188239,-1107.231856,8
134815,Cc1scc(N)c1C,-1.2134,86.74,-0.19002,0.01065,0.20067,0.138708,32.975,-686.882766,-686.873743,-686.872799,-686.916512,8
134816,Cc1scc(N)c1N,1.1221,83.6,-0.18935,0.01626,0.20561,0.128416,32.295,-702.930951,-702.922313,-702.921369,-702.963907,8
134817,Cc1scc(N)c1O,0.0386,79.34,-0.18882,0.01168,0.2005,0.115366,31.872,-722.807963,-722.799259,-722.798315,-722.841178,8
134818,Cc1scc(O)c1C,-0.5921,82.33,-0.20359,0.00105,0.20464,0.12584,28.022,-706.760858,-706.753542,-706.752598,-706.792499,8
134819,Cc1scc(O)c1N,-1.2493,79.12,-0.18902,0.01131,0.20033,0.115404,31.798,-722.808238,-722.79955,-722.798606,-722.841493,8
134820,C=Cc1ncsc1C,0.1134,86.85,-0.22136,-0.03424,0.18712,0.116068,28.643,-685.676477,-685.6687,-685.667756,-685.709185,8
134821,C#Cc1ncsc1C,0.6521,84.21,-0.22986,-0.03586,0.194,0.091672,28.164,-684.446313,-684.438583,-684.437639,-684.478772,8
134822,Cc1scnc1C#N,4.4941,77.48,-0.26319,-0.05734,0.20585,0.081477,25.949,-700.550855,-700.543528,-700.542584,-700.583093,8
134823,Cc1scnc1CN,-0.2537,81.66,-0.23434,-0.01906,0.21528,0.128225,30.268,-702.925314,-702.916798,-702.915854,-702.959422,8
134824,Cc1scnc1C=O,-2.6874,76.89,-0.25498,-0.06254,0.19244,0.091969,26.732,-721.627847,-721.620153,-721.619209,-721.661535,8
134825,Cc1scnc1CO,1.7358,77.99,-0.24242,-0.02608,0.21634,0.115655,29.476,-722.805067,-722.796716,-722.795772,-722.83897,8
134826,Cc1sc(N)cc1Cl,-3.017,88.96,-0.18631,0.00713,0.19344,0.100361,30.219,-1107.193403,-1107.184817,-1107.183873,-1107.227413,8
134827,Cc1sc(N)cc1N,-0.1663,84.68,-0.17015,0.01988,0.19003,0.12776,32.908,-702.926901,-702.917949,-702.917005,-702.96028,8
134828,Cc1sc(N)cc1O,-0.1388,80.32,-0.17947,0.01433,0.1938,0.11509,31.919,-722.805347,-722.796521,-722.795577,-722.839043,8
134829,Cc1sc(N)nc1O,2.5331,76.13,-0.181,0.01113,0.19213,0.103436,29.346,-738.879432,-738.871365,-738.870421,-738.911943,8
134830,CC1=C(O)NC([NH])=[SH]1,-3.6784,76.97,-0.18302,0.00636,0.18938,0.103721,30.597,-738.86198,-738.853508,-738.852564,-738.895103,8
134831,Cc1sc(O)cc1N,0.6752,79.57,-0.17908,0.00865,0.18773,0.114903,32.11,-722.802927,-722.793877,-722.792933,-722.836964,8
134832,CC1=[SH]C(=O)N[C]1N,5.0431,74.92,-0.17795,0.01399,0.19194,0.102788,27.773,-738.886129,-738.878382,-738.877438,-738.918589,8
134833,CC1=[SH]C(=O)N[C]1N,4.9482,75.85,-0.19515,0.01464,0.20979,0.104623,30.103,-738.890321,-738.882072,-738.881128,-738.923044,8
134834,Cc1snc2c1CC2,0.388,83.45,-0.24077,-0.02698,0.21379,0.116566,27.348,-685.642249,-685.634755,-685.633811,-685.675385,8
134835,Cc1snc2c1NC2,-1.4993,80.33,-0.19494,-0.01319,0.18175,0.104316,25.853,-701.667495,-701.660353,-701.659409,-701.699725,8
134836,Cc1snc2c1OC2,0.2103,75.53,-0.22852,-0.03093,0.19759,0.092813,25.873,-721.547158,-721.539991,-721.539046,-721.579381,8
134837,Cc1snc2c1CN2,1.5419,79.63,-0.2014,-0.0065,0.1949,0.104571,25.711,-701.678066,-701.670974,-701.67003,-701.710305,8
134838,Cc1snc2c1CO2,-1.213,74.63,-0.23244,-0.0263,0.20614,0.092979,23.727,-721.557219,-721.550932,-721.549988,-721.588022,8
134839,C=Cc1cnsc1C,1.4112,87.66,-0.22725,-0.03496,0.19229,0.115702,28.796,-685.673479,-685.665396,-685.664452,-685.706994,8
134840,C#Cc1cnsc1C,-1.6617,83.68,-0.23842,-0.04093,0.19749,0.09155,28.141,-684.444643,-684.436758,-684.435814,-684.478287,8
134841,Cc1sncc1C#N,2.1488,77.05,-0.27464,-0.06225,0.21239,0.081374,25.9,-700.549182,-700.541698,-700.540754,-700.58262,8
134842,Cc1sncc1CN,-3.2211,80.95,-0.24286,-0.02311,0.21975,0.128576,29.979,-702.923776,-702.915444,-702.9145,-702.957128,8
134843,Cc1sncc1C=O,-0.281,76.35,-0.25977,-0.06712,0.19265,0.092095,26.597,-721.623331,-721.615735,-721.614791,-721.656068,8
134844,Cc1sncc1CO,-0.5036,77.28,-0.24893,-0.02799,0.22094,0.115676,29.304,-722.802052,-722.793742,-722.792798,-722.835909,8
134845,Cc1snc(N)c1Cl,-1.273,83.03,-0.21049,-0.01913,0.19136,0.089335,26.434,-1123.257934,-1123.250707,-1123.249763,-1123.290204,8
134846,Cc1snc(N)c1C,0.2095,82.39,-0.20774,-0.00537,0.20237,0.127409,31.629,-702.945225,-702.936474,-702.93553,-702.978801,8
134847,Cc1snc(N)c1O,-0.4052,75.28,-0.1927,0.00045,0.19315,0.102773,27.566,-738.86806,-738.860607,-738.859663,-738.899901,8
134848,C[C]1C(=O)N[SH]=C1C,-3.5832,79.31,-0.21195,-0.0227,0.18925,0.113879,26.926,-722.825566,-722.818127,-722.817183,-722.857954,8
134849,CC1=[SH]NC(=O)[C]1N,-2.5783,76.43,-0.18532,-0.01404,0.17128,0.102682,27.492,-738.873405,-738.865758,-738.864813,-738.906132,8
134850,C=Cc1nnsc1C,-0.1226,84.92,-0.23584,-0.05313,0.18271,0.103148,26.263,-701.703996,-701.696837,-701.695893,-701.735953,8
134851,C#Cc1nnsc1C,1.1285,80.65,-0.24913,-0.06163,0.1875,0.079149,27.537,-700.470721,-700.463001,-700.462057,-700.503375,8
134852,Cc1snnc1C#N,-2.7224,74.01,-0.28476,-0.08323,0.20153,0.068808,25.437,-716.5729,-716.56555,-716.564606,-716.605352,8
134853,Cc1snnc1C=O,0.549,73.14,-0.26566,-0.07974,0.18592,0.079491,26.184,-737.651535,-737.643907,-737.642963,-737.684634,8
134854,Cc1snnc1CO,1.053,73.82,-0.25772,-0.05487,0.20285,0.103472,28.687,-738.833558,-738.825402,-738.824458,-738.866908,8
134855,CCc1ccc(C)s1,-0.0582,90.69,-0.21241,-0.00169,0.21072,0.150503,31.95,-670.831405,-670.822559,-670.821615,-670.865688,8
134856,CCc1cc(C)cs1,0.1746,90.11,-0.2168,0.00027,0.21707,0.150445,31.995,-670.831339,-670.822527,-670.821583,-670.865727,8
134857,CCc1cc(Cl)c[nH]1,3.3246,80.09,-0.20503,0.03251,0.23754,0.129337,29.408,-748.291203,-748.283134,-748.282189,-748.324719,8
134858,CCc1cc(Cl)co1,-1.8699,76.08,-0.22267,0.00785,0.23052,0.116808,27.949,-768.159618,-768.15184,-768.150895,-768.192836,8
134859,CCc1cc(Cl)cs1,-1.9011,90.83,-0.22996,-0.01836,0.2116,0.113565,29.761,-1091.143226,-1091.134974,-1091.134029,-1091.177523,8
134860,CCc1ccc(N)s1,0.7321,87.75,-0.18573,0.01035,0.19608,0.139535,31.924,-686.875359,-686.866677,-686.865733,-686.909147,8
134861,CCc1cc(C)ns1,1.4253,85.54,-0.243,-0.01909,0.22391,0.138815,30.853,-686.886525,-686.877863,-686.876919,-686.921141,8
134862,CCc1ccc(O)s1,-0.624,82.72,-0.1987,0.00581,0.20451,0.126679,31.029,-706.751388,-706.742626,-706.741682,-706.786081,8
134863,CCc1cc(C)sn1,0.5821,85.67,-0.24336,-0.02042,0.22294,0.1388,30.866,-686.886291,-686.877596,-686.876652,-686.920816,8
134864,CCc1cc(N)cs1,0.8767,86.69,-0.19059,0.00509,0.19568,0.139743,31.849,-686.877528,-686.868958,-686.868014,-686.911408,8
134865,CCc1cc(N)ns1,0.6075,82.22,-0.20969,-0.01078,0.19891,0.128433,30.509,-702.939248,-702.93095,-702.930006,-702.973116,8
134866,C=CC1=CC([NH])=[SH]N1,-3.004,90.12,-0.20978,-0.05721,0.15257,0.104741,28.315,-701.70155,-701.694024,-701.693079,-701.733728,8
134867,CCC1=CC([NH])=[SH]N1,3.1919,85.95,-0.20399,-0.02057,0.18342,0.127711,30.513,-702.910559,-702.902268,-702.901324,-702.944069,8
134868,CCc1cc(O)cs1,-0.4024,82.07,-0.20627,-0.00049,0.20578,0.127275,30.701,-706.755411,-706.747114,-706.74617,-706.7891,8
134869,CCC1=[SH]NC(=O)[CH]1,3.7966,79.01,-0.21784,-0.02839,0.18945,0.115509,29.575,-722.817193,-722.808896,-722.807952,-722.851263,8
134870,CCc1cc(O)sn1,1.0041,78.1,-0.23568,-0.01091,0.22477,0.115569,29.624,-722.807749,-722.799575,-722.798631,-722.841211,8
134871,C=Cc1cc(=O)s[nH]1,-4.7637,83.41,-0.22313,-0.06377,0.15936,0.092257,27.827,-721.604769,-721.597151,-721.596207,-721.637298,8
134872,CCc1cc(=O)s[nH]1,-5.2069,80.23,-0.2196,-0.02889,0.19071,0.115505,29.869,-722.816149,-722.807848,-722.806904,-722.849896,8
134873,C=CC1CCS1(=O)=O,1.823,76.06,-0.26293,-0.01628,0.24665,0.125885,30.056,-743.811935,-743.803733,-743.802788,-743.845203,8
134874,CCC1CCS1(=O)=O,2.1826,74.37,-0.27486,0.04944,0.3243,0.149572,31.828,-745.022616,-745.013959,-745.013015,-745.056263,8
134875,CCc1ccsc1C,-0.9629,89.03,-0.21596,-0.00016,0.2158,0.150234,30.014,-670.829413,-670.821334,-670.82039,-670.862894,8
134876,CCc1ccsc1N,-1.006,85.9,-0.18799,0.00974,0.19773,0.13946,31.929,-686.874042,-686.865386,-686.864442,-686.907825,8
134877,CCc1ccsc1O,-0.3078,81.84,-0.20545,0.00188,0.20733,0.126857,30.977,-706.750698,-706.742162,-706.741218,-706.784482,8
134878,CCC1CN1C(N)=S,-0.5461,87.14,-0.20483,-0.01497,0.18986,0.151064,33.12,-704.09939,-704.090187,-704.089243,-704.134165,8
134879,CCc1cnc(C)s1,0.9223,86.37,-0.22912,-0.01623,0.21289,0.138964,30.878,-686.890449,-686.881749,-686.880804,-686.924725,8
134880,CCc1cnc(N)s1,-0.2058,83.47,-0.20229,0.00185,0.20414,0.128415,30.7,-702.941672,-702.933329,-702.932385,-702.974963,8
134881,CCC1=[SH]C(=O)N[CH]1,2.8963,78.81,-0.21159,0.00635,0.21794,0.116336,29.335,-722.837379,-722.829331,-722.828387,-722.870522,8
134882,C=CC1CNC(=S)N1,-5.3216,84.9,-0.20081,-0.00946,0.19135,0.13048,28.811,-702.921535,-702.913718,-702.912774,-702.954701,8
134883,CC=C1CNC(=S)N1,-5.0007,92.88,-0.20695,-0.01322,0.19373,0.128926,28.218,-702.942834,-702.935065,-702.93412,-702.975739,8
134884,CCC1CNC(=S)N1,-5.1645,86.56,-0.19929,0.00573,0.20502,0.153829,30.854,-704.140323,-704.131939,-704.130995,-704.173904,8
134885,CCc1c[nH]cc1Cl,-1.9236,78.22,-0.21047,0.03505,0.24552,0.129453,29.433,-748.289408,-748.281392,-748.280448,-748.322574,8
134886,C=CC1=CNC([NH])=[SH]1,-1.9146,88.18,-0.19169,-0.02894,0.16275,0.104803,28.703,-701.720091,-701.712335,-701.71139,-701.752731,8
134887,CCC1=CNC([NH])=[SH]1,2.3593,84.63,-0.18979,0.01194,0.20173,0.128133,30.709,-702.930357,-702.922012,-702.921068,-702.963751,8
134888,C=CC1=[SH]C(=O)N[CH]1,-2.9856,81.25,-0.21097,-0.03535,0.17562,0.092954,27.38,-721.626452,-721.618972,-721.618028,-721.658844,8
134889,CCC1=[SH]C(=O)N[CH]1,2.8964,78.81,-0.21159,0.00636,0.21795,0.116336,29.335,-722.837379,-722.829331,-722.828387,-722.870523,8
134890,C=CC1=CN[SH]=C1[NH],0.9653,86.51,-0.2019,-0.03593,0.16597,0.104573,28.477,-701.697762,-701.690105,-701.689161,-701.730271,8
134891,CCC1=CN[SH]=C1[NH],-0.9638,84.29,-0.20486,-0.01993,0.18493,0.128127,30.279,-702.908065,-702.899924,-702.89898,-702.941005,8
134892,C=Cc1c[nH]sc1=O,-0.0519,81.98,-0.21398,-0.04391,0.17007,0.092355,27.807,-721.603099,-721.595427,-721.594483,-721.635716,8
134893,CCc1c[nH]sc1=O,-0.7432,79.45,-0.22032,-0.03076,0.18956,0.115921,29.545,-722.812965,-722.804846,-722.803902,-722.846023,8
134894,C=CC1CNS1(=O)=O,2.3519,71.45,-0.26461,-0.01785,0.24676,0.114796,29.229,-759.857718,-759.849654,-759.84871,-759.890997,8
134895,CCC1CNS1(=O)=O,-2.6117,69.89,-0.26528,0.04513,0.31041,0.138622,30.919,-761.069666,-761.06126,-761.060316,-761.102856,8
134896,CCc1cnsc1C,-2.4845,84.23,-0.24258,-0.02192,0.22066,0.138976,30.687,-686.882212,-686.87356,-686.872616,-686.916532,8
134897,CCc1cnsc1O,-1.1969,77.16,-0.23105,-0.01445,0.2166,0.115718,29.494,-722.804207,-722.795964,-722.79502,-722.837879,8
134898,CCc1cocc1Cl,-0.4508,73.78,-0.22877,0.00813,0.2369,0.117062,27.883,-768.155299,-768.147597,-768.146653,-768.188203,8
134899,C=CC1COS1(=O)=O,-4.2699,67.37,-0.2837,-0.02963,0.25407,0.102679,27.986,-779.743943,-779.736117,-779.735173,-779.777014,8
134900,CCC1COS1(=O)=O,-4.1205,66.13,-0.29244,0.02308,0.31552,0.126273,29.799,-780.955463,-780.947129,-780.946184,-780.989322,8
134901,CCc1cscc1Cl,0.2455,89.42,-0.23627,-0.0178,0.21847,0.113714,29.688,-1091.142789,-1091.13467,-1091.133725,-1091.176371,8
134902,CCc1cscc1C,-1.1282,88.89,-0.22305,0.00027,0.22332,0.150628,31.901,-670.829885,-670.821272,-670.820327,-670.863396,8
134903,CCc1cscc1N,-1.2662,85.8,-0.19549,0.00574,0.20123,0.140017,31.644,-686.877123,-686.868785,-686.867841,-686.909994,8
134904,CCc1cscc1O,-0.1687,81.63,-0.21157,0.00096,0.21253,0.127446,30.63,-706.755853,-706.747677,-706.746733,-706.788764,8
134905,CCc1csc(C)c1,0.4538,90.12,-0.21688,-0.00083,0.21605,0.150449,32.001,-670.831105,-670.822294,-670.82135,-670.865258,8
134906,CCc1csc(C)n1,0.2378,86.17,-0.22881,-0.01557,0.21324,0.138719,31.01,-686.89289,-686.884181,-686.883237,-686.927322,8
134907,CCc1csc(N)c1,-0.2297,87.0,-0.18935,0.0123,0.20165,0.13946,32.052,-686.875529,-686.866887,-686.865943,-686.909135,8
134908,CCc1csc(N)n1,1.0266,83.13,-0.20373,0.00325,0.20698,0.12822,30.869,-702.944467,-702.936159,-702.935214,-702.977653,8
134909,C=CC1=C[SH]=C([NH])N1,-2.1645,89.17,-0.19434,-0.03642,0.15792,0.104651,28.868,-701.724462,-701.716725,-701.715781,-701.757079,8
134910,CCC1=C[SH]=C([NH])N1,-3.0328,83.94,-0.1895,0.01439,0.20389,0.128056,30.753,-702.932252,-702.923946,-702.923002,-702.965569,8
134911,CCc1csc(O)c1,-0.144,82.27,-0.20337,0.00752,0.21089,0.126702,31.115,-706.751453,-706.742814,-706.74187,-706.785447,8
134912,CCc1csc(=O)[nH]1,-4.6546,78.58,-0.21061,0.00763,0.21824,0.116274,29.34,-722.839084,-722.831072,-722.830128,-722.872179,8
134913,C=Cc1csc(=O)[nH]1,4.2751,81.58,-0.21045,-0.04278,0.16767,0.092779,27.437,-721.627609,-721.620134,-721.619189,-721.660076,8
134914,CCc1csc(=O)[nH]1,-4.6542,78.58,-0.21061,0.00764,0.21825,0.116274,29.34,-722.839084,-722.831072,-722.830128,-722.872179,8
134915,CCc1csnc1C,-2.4205,84.6,-0.23984,-0.01988,0.21996,0.138885,30.778,-686.884524,-686.876054,-686.87511,-686.9181,8
134916,CCc1csnc1N,2.5502,81.59,-0.21169,-0.01102,0.20067,0.128623,30.308,-702.938071,-702.930006,-702.929061,-702.97078,8
134917,CCc1cs[nH]c1=O,1.6045,78.93,-0.217,-0.02673,0.19027,0.115635,29.504,-722.818068,-722.809817,-722.808873,-722.851604,8
134918,C=CC1CS(=O)(=O)C1,4.6411,72.9,-0.26878,-0.01512,0.25366,0.125565,28.069,-743.80448,-743.797098,-743.796154,-743.836868,8
134919,CCC1CS(=O)(=O)C1,-4.9308,74.3,-0.28065,0.04785,0.3285,0.149386,31.832,-745.02001,-745.011415,-745.010471,-745.053875,8
134920,C=CC1CS(=O)(=O)N1,4.5118,70.65,-0.26676,-0.014,0.25276,0.114692,29.173,-759.858575,-759.850714,-759.84977,-759.891353,8
134921,CCC1CS(=O)(=O)N1,4.8679,70.22,-0.26498,0.05,0.31498,0.138218,31.057,-761.072676,-761.064306,-761.063362,-761.105881,8
134922,C=CC1CS(=O)(=O)O1,-4.5766,67.28,-0.28792,-0.02582,0.2621,0.102338,28.07,-779.745297,-779.737553,-779.736609,-779.778524,8
134923,CCC1CS(=O)(=O)O1,3.9759,66.82,-0.29143,0.03037,0.3218,0.125829,29.928,-780.961674,-780.953414,-780.95247,-780.995382,8
134924,CCc1ncc(C)s1,-0.6683,86.56,-0.22903,-0.01596,0.21307,0.139121,30.831,-686.89045,-686.881803,-686.880859,-686.924675,8
134925,CCc1nc(C)cs1,-0.0967,86.05,-0.22873,-0.01395,0.21478,0.138879,30.947,-686.892705,-686.884085,-686.883141,-686.927084,8
134926,CCc1ncc(N)s1,1.5505,83.91,-0.20139,-0.0052,0.19619,0.127975,30.849,-702.933807,-702.925258,-702.924313,-702.968278,8
134927,CCc1nc(C)ns1,1.6843,81.15,-0.25782,-0.03234,0.22548,0.127307,29.756,-702.950332,-702.941867,-702.940923,-702.984681,8
134928,CCc1ncc(O)s1,-0.0415,78.97,-0.21462,-0.01095,0.20367,0.11493,28.032,-722.808657,-722.800824,-722.79988,-722.842631,8
134929,CCc1nc(N)cs1,0.7069,82.76,-0.19713,-0.01021,0.18692,0.128246,30.744,-702.942288,-702.933923,-702.932979,-702.976169,8
134930,CCc1nc(O)cs1,1.2379,78.1,-0.21403,-0.01884,0.19519,0.115957,29.34,-722.82237,-722.81433,-722.813386,-722.856104,8
134931,C=Cc1nc(=O)[nH]s1,2.7159,77.98,-0.23575,-0.0771,0.15865,0.08031,24.603,-737.668991,-737.662211,-737.661267,-737.700732,8
134932,CCc1nc(=O)[nH]s1,2.7833,75.05,-0.23647,-0.04448,0.19199,0.103891,28.472,-738.880022,-738.871909,-738.870965,-738.914102,8
134933,CCc1nc(=O)[nH]s1,2.7831,75.05,-0.23647,-0.04448,0.19199,0.10389,28.473,-738.880023,-738.871909,-738.870965,-738.914104,8
134934,C=Cc1nc(=O)s[nH]1,-4.3011,79.46,-0.23484,-0.07105,0.16379,0.08069,26.855,-737.673326,-737.665779,-737.664835,-737.705773,8
134935,CCc1nc(=O)s[nH]1,-4.2804,76.27,-0.23456,-0.0323,0.20226,0.103993,28.823,-738.884495,-738.876277,-738.875333,-738.918343,8
134936,C=CC1NCS1(=O)=O,2.0985,73.71,-0.26076,-0.03098,0.22978,0.114507,29.532,-759.847456,-759.839266,-759.838321,-759.880669,8
134937,CCC1NCS1(=O)=O,2.946,72.35,-0.26472,0.03929,0.30401,0.138111,31.3,-761.061388,-761.052717,-761.051772,-761.095038,8
134938,CCc1ncsc1C,-0.2063,85.36,-0.23078,-0.01801,0.21277,0.139022,30.8,-686.887858,-686.879227,-686.878283,-686.922089,8
134939,CCc1ncsc1N,-0.026,82.4,-0.20326,-0.00857,0.19469,0.127979,30.747,-702.93167,-702.923233,-702.922289,-702.965309,8
134940,CCc1ncsc1O,1.3001,78.36,-0.22239,-0.01765,0.20474,0.115321,29.804,-722.807239,-722.798911,-722.797967,-722.840751,8
134941,CCc1[nH]ccc1Cl,2.4378,78.9,-0.20417,0.03308,0.23725,0.129384,29.362,-748.291615,-748.28354,-748.282596,-748.325392,8
134942,CCc1[nH]ncc1Cl,-2.852,74.24,-0.23303,0.0116,0.24463,0.118269,27.821,-764.332615,-764.324783,-764.323839,-764.366338,8
134943,CCc1nnc(C)s1,0.3975,82.23,-0.2576,-0.03017,0.22743,0.126876,30.048,-702.925565,-702.917042,-702.916097,-702.95968,8
134944,CCc1n[nH]c(=O)s1,2.7858,74.95,-0.24117,-0.01698,0.22419,0.104567,28.279,-738.877184,-738.869279,-738.868335,-738.91043,8
134945,C=Cc1n[nH]c(=O)s1,2.7992,77.65,-0.23512,-0.05873,0.17639,0.08118,26.307,-737.664772,-737.657411,-737.656467,-737.697454,8
134946,CCc1n[nH]c(=O)s1,2.7854,74.95,-0.24115,-0.01698,0.22417,0.104567,28.278,-738.877183,-738.869279,-738.868335,-738.910428,8
134947,C=Cc1n[nH]sc1=O,1.4097,79.23,-0.22844,-0.06644,0.162,0.080756,26.601,-737.636884,-737.629617,-737.628673,-737.668765,8
134948,CCc1n[nH]sc1=O,0.5111,76.6,-0.23585,-0.05923,0.17662,0.103942,28.581,-738.846166,-738.838223,-738.837279,-738.879154,8
134949,CCc1nnsc1C,-1.1453,81.51,-0.25131,-0.04806,0.20325,0.126499,30.179,-702.913467,-702.904823,-702.903879,-702.948222,8
134950,CCc1nnsc1O,0.0322,75.27,-0.24264,-0.04285,0.19979,0.10311,29.116,-738.833778,-738.825553,-738.824609,-738.867471,8
134951,CCc1nocc1Cl,-0.1984,70.09,-0.25901,-0.02114,0.23787,0.105042,26.862,-784.181171,-784.173605,-784.17266,-784.214115,8
134952,CCc1nscc1Cl,0.113,85.3,-0.2506,-0.03849,0.21211,0.101986,28.547,-1107.195237,-1107.18728,-1107.186335,-1107.228846,8
134953,CCc1nscc1C,0.863,84.6,-0.23971,-0.02016,0.21955,0.138904,30.772,-686.884422,-686.875922,-686.874978,-686.918202,8
134954,CCc1nscc1N,-1.1409,81.79,-0.20824,-0.01514,0.1931,0.128295,30.542,-702.930881,-702.922698,-702.921753,-702.963733,8
134955,CCc1nscc1O,0.0136,77.74,-0.22494,-0.02057,0.20437,0.115698,29.515,-722.808349,-722.800326,-722.799382,-722.841291,8
134956,CCc1nsc(C)n1,1.0814,81.37,-0.25683,-0.03436,0.22247,0.127068,27.846,-702.950123,-702.942409,-702.941465,-702.983228,8
134957,CCc1nsc(=O)[nH]1,-4.2082,73.98,-0.23686,-0.01008,0.22678,0.104743,28.065,-738.896193,-738.888389,-738.887445,-738.929358,8
134958,CCc1nsnc1C,2.2459,80.22,-0.25089,-0.04296,0.20793,0.127184,29.68,-702.940768,-702.932389,-702.931444,-702.974845,8
134959,CCc1ns[nH]c1=O,1.5144,75.24,-0.22841,-0.05085,0.17756,0.103772,28.545,-738.867702,-738.859718,-738.858774,-738.900836,8
134960,CCc1occc1Cl,0.8063,75.04,-0.22132,0.00802,0.22934,0.116862,27.903,-768.15986,-768.152087,-768.151143,-768.193215,8
134961,C=CC1OCS1(=O)=O,1.9376,68.81,-0.2675,-0.0298,0.2377,0.101477,28.53,-779.720686,-779.712623,-779.711679,-779.75402,8
134962,CCC1OCS1(=O)=O,1.1643,68.21,-0.29086,0.01765,0.30851,0.124911,30.478,-780.93666,-780.928042,-780.927098,-780.970666,8
134963,CCc1oncc1Cl,-0.5457,71.14,-0.25152,-0.02187,0.22965,0.104999,26.808,-784.183403,-784.175768,-784.174823,-784.216848,8
134964,CCc1sccc1Cl,-0.876,89.41,-0.2297,-0.0174,0.2123,0.113697,29.696,-1091.143343,-1091.13513,-1091.134186,-1091.177369,8
134965,CCc1sccc1C,-0.4084,88.99,-0.21662,-6e-05,0.21656,0.15043,31.961,-670.829662,-670.820838,-670.819894,-670.864075,8
134966,CCc1sccc1N,0.3587,85.68,-0.19059,0.00461,0.1952,0.139824,31.692,-686.876465,-686.867966,-686.867022,-686.909852,8
134967,CCc1sccc1O,1.2197,81.35,-0.20591,-0.00179,0.20412,0.127191,30.642,-706.754359,-706.746014,-706.74507,-706.788256,8
134968,CCc1scnc1C,-1.5606,84.95,-0.23009,-0.01684,0.21325,0.138993,30.809,-686.887578,-686.878967,-686.878023,-686.921779,8
134969,CCc1scnc1N,-1.1935,81.49,-0.19789,-0.01347,0.18442,0.128426,30.455,-702.937411,-702.929108,-702.928164,-702.970885,8
134970,CCc1scnc1O,-0.1194,77.54,-0.21383,-0.02231,0.19152,0.116084,29.205,-722.818464,-722.810411,-722.809467,-722.852106,8
134971,CCc1sncc1Cl,1.4561,84.81,-0.25128,-0.03852,0.21276,0.102192,28.437,-1107.193878,-1107.185851,-1107.184907,-1107.227765,8
134972,CCc1sncc1C,2.7646,84.13,-0.24225,-0.02219,0.22006,0.139036,30.671,-686.882315,-686.873699,-686.872755,-686.916406,8
134973,CCc1sncc1N,-2.6491,81.13,-0.20715,-0.01699,0.19016,0.128332,30.458,-702.928244,-702.919912,-702.918968,-702.961532,8
134974,CCc1sncc1O,3.5538,76.91,-0.22486,-0.0237,0.20116,0.115706,29.415,-722.804776,-722.796614,-722.79567,-722.838332,8
134975,CCc1snnc1C,-4.0061,80.98,-0.2511,-0.04758,0.20352,0.126488,30.149,-702.913268,-702.904623,-702.903679,-702.94813,8
134976,CCc1snnc1O,-2.714,73.73,-0.23737,-0.0521,0.18527,0.103762,28.414,-738.841483,-738.833545,-738.8326,-738.874931,8
134977,C=CCc1cccs1,-0.3296,88.07,-0.22325,-0.00677,0.21648,0.127864,28.847,-669.610961,-669.603138,-669.602193,-669.644496,8
134978,C#CCc1cccs1,0.462,83.02,-0.22883,-0.0107,0.21813,0.103802,28.217,-668.378625,-668.371004,-668.37006,-668.411986,8
134979,CC=Cc1cccs1,-0.4256,96.74,-0.20405,-0.03074,0.17331,0.127457,29.401,-669.623212,-669.615152,-669.614208,-669.656762,8
134980,C=C(C)c1cccs1,-0.035,91.0,-0.21123,-0.03474,0.17649,0.127739,29.422,-669.622256,-669.614509,-669.613565,-669.655024,8
134981,CC(C)c1cccs1,0.2725,88.16,-0.22167,-0.00327,0.2184,0.15089,31.444,-670.826096,-670.817713,-670.816769,-670.859697,8
134982,CC#Cc1cccs1,-0.4127,94.85,-0.21102,-0.02889,0.18213,0.104032,28.296,-668.399255,-668.39123,-668.390285,-668.433581,8
134983,CCCc1cccs1,-0.3478,88.96,-0.22139,-0.00408,0.21731,0.151228,30.841,-670.825845,-670.817413,-670.816469,-670.860207,8
134984,C=CCc1ccns1,-1.7362,83.24,-0.25451,-0.02734,0.22717,0.116369,27.578,-685.663288,-685.655678,-685.654734,-685.69663,8
134985,C#CCc1ccns1,-1.3441,78.28,-0.25613,-0.02804,0.22809,0.092109,27.01,-684.430467,-684.422974,-684.422029,-684.464345,8
134986,CC=Cc1ccns1,1.7697,91.03,-0.23017,-0.0496,0.18057,0.116004,28.122,-685.675085,-685.667229,-685.666285,-685.708426,8
134987,C=C(C)c1ccns1,-2.5066,85.61,-0.23734,-0.05397,0.18337,0.116129,28.214,-685.67341,-685.665797,-685.664853,-685.706401,8
134988,CC(C)c1ccns1,2.3601,83.47,-0.25391,-0.02458,0.22933,0.139411,30.178,-686.878239,-686.87002,-686.869076,-686.912106,8
134989,CC#Cc1ccns1,-2.9062,89.66,-0.23749,-0.04945,0.18804,0.092458,27.055,-684.450586,-684.442718,-684.441773,-684.485898,8
134990,CCCc1ccns1,-2.4529,83.18,-0.25408,-0.02482,0.22926,0.139972,29.443,-686.876963,-686.868845,-686.867901,-686.910898,8
134991,C=CCc1ccsc1,-0.6594,88.17,-0.22977,-0.0092,0.22057,0.127834,28.86,-669.611511,-669.603725,-669.602781,-669.644911,8
134992,C#CCc1ccsc1,0.2625,83.17,-0.23438,-0.00963,0.22475,0.103786,28.253,-668.379726,-668.372144,-668.3712,-668.412786,8
134993,CC=Cc1ccsc1,-0.8835,95.35,-0.20975,-0.01728,0.19247,0.127589,29.375,-669.623341,-669.615388,-669.614444,-669.656376,8
134994,C=C(C)c1ccsc1,-0.4092,90.54,-0.21719,-0.02116,0.19603,0.127749,29.42,-669.621178,-669.613453,-669.612509,-669.654091,8
134995,CC(C)c1ccsc1,-0.7718,87.86,-0.22557,-0.00611,0.21946,0.150764,29.469,-670.824723,-670.817214,-670.81627,-670.856642,8
134996,CC#Cc1ccsc1,-0.8856,92.91,-0.21588,-0.01984,0.19604,0.10393,26.358,-668.398186,-668.391049,-668.390105,-668.430401,8
134997,CCCc1ccsc1,-0.8199,87.86,-0.22741,-0.00413,0.22328,0.151329,30.753,-670.825059,-670.816769,-670.815825,-670.858966,8
134998,C=CCc1ccsn1,-0.6769,83.97,-0.24868,-0.02886,0.21982,0.116133,27.702,-685.66574,-685.658129,-685.657185,-685.699235,8
134999,C#CCc1ccsn1,0.3534,78.91,-0.25384,-0.03131,0.22253,0.092069,27.089,-684.434014,-684.426628,-684.425684,-684.466997,8
135000,CC=Cc1ccsn1,-0.984,90.84,-0.22597,-0.03565,0.19032,0.115955,28.182,-685.676691,-685.668951,-685.668007,-685.70954,8
135001,C=C(C)c1ccsn1,0.1368,86.33,-0.23167,-0.03875,0.19292,0.115922,28.329,-685.675307,-685.667706,-685.666762,-685.708202,8
135002,CC(C)c1ccsn1,0.1647,83.84,-0.24935,-0.02701,0.22234,0.13921,30.272,-686.880092,-686.871867,-686.870923,-686.914081,8
135003,CC#Cc1ccsn1,0.7243,88.91,-0.23294,-0.03988,0.19306,0.092224,25.133,-684.447892,-684.440972,-684.440028,-684.479964,8
135004,CCCc1ccsn1,-0.2604,83.61,-0.24923,-0.02768,0.22155,0.139617,29.582,-686.878937,-686.870767,-686.869823,-686.914064,8
135005,C=CCc1cncs1,1.2988,83.35,-0.24212,-0.02516,0.21696,0.11635,27.713,-685.665457,-685.657762,-685.656818,-685.69916,8
135006,C#CCc1cncs1,-1.1564,78.64,-0.24813,-0.02804,0.22009,0.092428,26.992,-684.433572,-684.426148,-684.425204,-684.466575,8
135007,CC=Cc1cncs1,1.8923,91.28,-0.21991,-0.04445,0.17546,0.116057,28.211,-685.679725,-685.671912,-685.670968,-685.712684,8
135008,C=C(C)c1cncs1,1.2368,86.15,-0.22763,-0.04716,0.18047,0.116292,28.248,-685.677175,-685.669601,-685.668657,-685.709746,8
135009,CC(C)c1cncs1,-1.8179,83.81,-0.23972,-0.02054,0.21918,0.139486,30.249,-686.881678,-686.873475,-686.872531,-686.915069,8
135010,CC#Cc1cncs1,-1.9433,89.96,-0.22622,-0.04283,0.18339,0.092476,25.153,-684.453756,-684.446791,-684.445847,-684.485881,8
135011,CCCc1cncs1,-1.7887,84.62,-0.23946,-0.02128,0.21818,0.139851,29.64,-686.88132,-686.873092,-686.872147,-686.915322,8
135012,C=CCc1cnns1,-3.7689,79.65,-0.2577,-0.05487,0.20283,0.10387,27.085,-701.690417,-701.68276,-701.681815,-701.724314,8
135013,C#CCc1cnns1,3.3564,74.88,-0.25985,-0.05733,0.20252,0.079867,26.364,-700.457703,-700.450309,-700.449364,-700.490974,8
135014,CC=Cc1cnns1,-4.7281,87.24,-0.24404,-0.06769,0.17635,0.103518,27.575,-701.702736,-701.694855,-701.693911,-701.737005,8
135015,C=C(C)c1cnns1,-4.0924,82.16,-0.25084,-0.06901,0.18183,0.103602,27.656,-701.700333,-701.692736,-701.691792,-701.733218,8
135016,CC(C)c1cnns1,-4.2244,79.97,-0.25488,-0.05115,0.20373,0.127139,29.585,-702.906002,-702.897874,-702.89693,-702.939579,8
135017,CC#Cc1cnns1,-4.7741,86.18,-0.25202,-0.07066,0.18136,0.080023,26.487,-700.477957,-700.47016,-700.469216,-700.512381,8
135018,CCCc1cnns1,4.1793,81.0,-0.25545,-0.05162,0.20383,0.127378,29.016,-702.906545,-702.898347,-702.897403,-702.940727,8
135019,C=CCc1cnsc1,1.7818,83.64,-0.24824,-0.02975,0.21849,0.11624,27.621,-685.662321,-685.654696,-685.653752,-685.695852,8
135020,C#CCc1cnsc1,1.3931,78.67,-0.2533,-0.0318,0.2215,0.092206,26.988,-684.430109,-684.422697,-684.421753,-684.463283,8
135021,CC=Cc1cnsc1,2.7056,89.91,-0.22362,-0.04135,0.18227,0.115878,28.134,-685.673461,-685.665609,-685.664664,-685.70691,8
135022,C=C(C)c1cnsc1,2.1612,85.89,-0.23042,-0.03675,0.19367,0.116083,28.209,-685.672054,-685.664478,-685.663534,-685.705102,8
135023,CC(C)c1cnsc1,-2.5955,83.41,-0.2484,-0.02807,0.22033,0.139227,28.188,-686.876533,-686.869215,-686.868271,-686.908368,8
135024,CC#Cc1cnsc1,2.6048,88.37,-0.23036,-0.0385,0.19186,0.092317,25.126,-684.449151,-684.442206,-684.441261,-684.481257,8
135025,CCCc1cnsc1,2.4217,84.41,-0.24732,-0.02604,0.22128,0.139663,29.574,-686.876786,-686.868577,-686.867633,-686.910952,8
135026,C=CCc1cnsn1,1.9777,79.35,-0.26017,-0.05281,0.20736,0.104554,26.509,-701.718027,-701.710565,-701.709621,-701.751742,8
135027,C#CCc1cnsn1,1.6349,74.1,-0.26626,-0.05688,0.20938,0.080481,25.865,-700.485945,-700.478708,-700.477763,-700.519315,8
135028,CC=Cc1cnsn1,2.6197,86.24,-0.23731,-0.05503,0.18228,0.104383,26.992,-701.729326,-701.721739,-701.720795,-701.762181,8
135029,C=C(C)c1cnsn1,-1.7692,81.81,-0.24292,-0.05832,0.1846,0.104356,27.134,-701.727966,-701.720532,-701.719588,-701.760803,8
135030,CC(C)c1cnsn1,1.8334,79.26,-0.26197,-0.05177,0.2102,0.127697,29.048,-702.93312,-702.925078,-702.924134,-702.966919,8
135031,CC#Cc1cnsn1,-2.6104,84.5,-0.24472,-0.06141,0.18331,0.080725,25.904,-700.500684,-700.493054,-700.492109,-700.534942,8
135032,CCCc1cnsn1,-2.0095,80.17,-0.26111,-0.05086,0.21025,0.128081,28.419,-702.932619,-702.924598,-702.923654,-702.966754,8
135033,C=CCc1cscn1,-0.4862,84.16,-0.2418,-0.02451,0.21729,0.116189,27.769,-685.668,-685.660344,-685.659399,-685.701495,8
135034,C#CCc1cscn1,-0.8352,79.23,-0.24808,-0.02796,0.22012,0.092219,27.123,-684.435892,-684.428477,-684.427532,-684.468851,8
135035,CC=Cc1cscn1,0.004,91.54,-0.21553,-0.02702,0.18851,0.116102,28.189,-685.681575,-685.673857,-685.672913,-685.714265,8
135036,C=C(C)c1cscn1,-0.56,85.98,-0.22167,-0.03694,0.18473,0.115816,26.41,-685.677374,-685.670617,-685.669673,-685.708593,8
135037,CC(C)c1cscn1,0.202,84.55,-0.23968,-0.02148,0.2182,0.139359,30.333,-686.884456,-686.876285,-686.875341,-686.917618,8
135038,CC#Cc1cscn1,0.3218,88.92,-0.22438,-0.03276,0.19162,0.092323,27.188,-684.451776,-684.443912,-684.442967,-684.486524,8
135039,CCCc1cscn1,-0.2935,84.5,-0.23941,-0.02252,0.21689,0.139828,29.615,-686.882056,-686.873939,-686.872994,-686.915948,8
135040,C=CCc1csnn1,-1.3427,80.11,-0.26079,-0.05529,0.2055,0.103686,27.135,-701.69287,-701.685249,-701.684305,-701.726609,8
135041,C#CCc1csnn1,-2.2456,74.91,-0.26323,-0.05708,0.20615,0.079637,26.475,-700.462219,-700.45488,-700.453935,-700.49498,8
135042,CC=Cc1csnn1,-1.451,87.76,-0.2314,-0.05362,0.17778,0.103509,27.622,-701.705457,-701.697747,-701.696803,-701.738229,8
135043,C=C(C)c1csnn1,-1.0449,82.47,-0.23957,-0.06136,0.17821,0.103294,25.79,-701.702183,-701.695464,-701.69452,-701.733402,8
135044,CC(C)c1csnn1,-2.0582,80.44,-0.25808,-0.05358,0.2045,0.126697,27.704,-702.907638,-702.900344,-702.8994,-702.939471,8
135045,CC#Cc1csnn1,-2.1609,85.63,-0.24105,-0.05984,0.18121,0.07974,26.614,-700.47613,-700.468311,-700.467367,-700.510722,8
135046,CCCc1csnn1,1.0126,80.85,-0.25808,-0.05362,0.20446,0.127344,28.966,-702.906945,-702.89888,-702.897936,-702.940867,8
135047,C=CCc1nccs1,-0.3875,83.94,-0.2404,-0.02442,0.21598,0.116212,27.83,-685.668571,-685.66085,-685.659906,-685.702464,8
135048,C#CCc1nccs1,0.0688,78.77,-0.24212,-0.02229,0.21983,0.092039,25.196,-684.437748,-684.43116,-684.430216,-684.468902,8
135049,CC=Cc1nccs1,0.182,92.99,-0.21805,-0.04346,0.17459,0.116123,28.212,-685.682438,-685.674669,-685.673725,-685.715259,8
135050,C=C(C)c1nccs1,-0.1824,87.67,-0.22412,-0.04662,0.1775,0.116042,28.354,-685.679895,-685.672285,-685.671341,-685.712472,8
135051,CC(C)c1nccs1,0.2695,84.36,-0.23821,-0.01794,0.22027,0.139381,30.382,-686.885401,-686.877117,-686.876173,-686.91918,8
135052,CC#Cc1nccs1,0.5074,90.67,-0.22679,-0.04499,0.1818,0.092332,25.192,-684.452926,-684.445974,-684.44503,-684.485034,8
135053,CCCc1nccs1,-0.154,84.02,-0.23827,-0.0203,0.21797,0.139873,29.657,-686.883829,-686.875662,-686.874717,-686.918149,8
135054,C=CCc1ncns1,1.9071,78.66,-0.26802,-0.04362,0.2244,0.104826,26.501,-701.724051,-701.716537,-701.715593,-701.757965,8
135055,C#CCc1ncns1,1.8692,73.9,-0.27389,-0.04357,0.23032,0.080664,25.881,-700.492561,-700.485303,-700.484359,-700.525346,8
135056,CC=Cc1ncns1,2.9157,87.11,-0.24366,-0.06194,0.18172,0.104722,26.905,-701.737384,-701.729813,-701.728869,-701.770098,8
135057,C=C(C)c1ncns1,2.1243,81.19,-0.25034,-0.06809,0.18225,0.104522,27.158,-701.734845,-701.727341,-701.726397,-701.767803,8
135058,CC(C)c1ncns1,2.3625,79.15,-0.26907,-0.03854,0.23053,0.127931,29.067,-702.939997,-702.931977,-702.931033,-702.973575,8
135059,CC#Cc1ncns1,3.074,85.17,-0.25292,-0.06509,0.18783,0.08086,23.929,-700.507328,-700.500566,-700.499622,-700.53934,8
135060,CCCc1ncns1,-1.9928,79.29,-0.26945,-0.04113,0.22832,0.128415,28.388,-702.938649,-702.930654,-702.92971,-702.972903,8
135061,C=CCc1ncsn1,0.4882,79.56,-0.25971,-0.04473,0.21498,0.104625,26.557,-701.723978,-701.716492,-701.715548,-701.757646,8
135062,C#CCc1ncsn1,0.9833,74.84,-0.26632,-0.04846,0.21786,0.080613,25.921,-700.491214,-700.483994,-700.48305,-700.524033,8
135063,CC=Cc1ncsn1,0.2851,86.59,-0.2358,-0.04612,0.18968,0.104584,26.951,-701.737183,-701.729678,-701.728734,-701.769702,8
135064,C=C(C)c1ncsn1,-0.6481,81.49,-0.23959,-0.0546,0.18499,0.104435,27.098,-701.73334,-701.725937,-701.724993,-701.765898,8
135065,CC(C)c1ncsn1,-0.6322,79.56,-0.26716,-0.04337,0.22379,0.127667,27.15,-702.939386,-702.932215,-702.93127,-702.971116,8
135066,CC#Cc1ncsn1,-0.2152,84.44,-0.2454,-0.05302,0.19238,0.080664,23.966,-700.503695,-700.496955,-700.496011,-700.535656,8
135067,CCCc1ncsn1,-0.2676,79.82,-0.26734,-0.0429,0.22444,0.12829,28.397,-702.938198,-702.930261,-702.929317,-702.97214,8
135068,C=CCc1nncs1,-1.9735,79.54,-0.26398,-0.03857,0.22541,0.104184,26.847,-701.701023,-701.693509,-701.692565,-701.734421,8
135069,C#CCc1nncs1,1.6824,74.69,-0.26801,-0.04133,0.22668,0.080056,26.221,-700.467703,-700.460383,-700.459439,-700.500815,8
135070,CC=Cc1nncs1,1.2683,87.44,-0.24071,-0.0556,0.18511,0.103918,27.343,-701.712087,-701.704408,-701.703463,-701.745015,8
135071,C=C(C)c1nncs1,-1.291,82.62,-0.24627,-0.05912,0.18715,0.103854,27.455,-701.709322,-701.701817,-701.700873,-701.74206,8
135072,CC(C)c1nncs1,0.635,80.12,-0.26165,-0.03437,0.22728,0.127231,29.483,-702.915813,-702.907615,-702.906671,-702.950417,8
135073,CC#Cc1nncs1,-2.0547,85.68,-0.25137,-0.05873,0.19264,0.08014,26.32,-700.482536,-700.474801,-700.473857,-700.516879,8
135074,CCCc1nncs1,-0.0653,79.97,-0.26305,-0.03598,0.22707,0.127722,28.784,-702.914556,-702.906527,-702.905583,-702.948626,8
135075,C[CH]C(C)=NC(N)=S,-0.9393,91.12,-0.19589,-0.01149,0.1844,0.150041,35.477,-704.122181,-704.112185,-704.111241,-704.158061,8
135076,CC=CCNC(N)=S,3.3516,93.34,-0.19906,0.00124,0.2003,0.150538,34.795,-704.121621,-704.111697,-704.110753,-704.158268,8
135077,C=C(C)CNC(N)=S,1.4371,87.55,-0.20001,0.00265,0.20266,0.150612,34.867,-704.118399,-704.108672,-704.107728,-704.154321,8
135078,C[C](C)C=NC(N)=S,2.2,97.33,-0.20309,-0.00959,0.1935,0.149307,34.027,-704.131306,-704.121601,-704.120657,-704.167286,8
135079,CC(C)(C)NC(N)=S,2.2172,89.11,-0.19619,0.01086,0.20705,0.172224,36.663,-705.329458,-705.319574,-705.31863,-705.363975,8
135080,CC(C)CNC(N)=S,-1.3732,89.5,-0.1997,0.00511,0.20481,0.173932,36.904,-705.330095,-705.319828,-705.318884,-705.366389,8
135081,CC#CCNC(N)=S,3.7534,89.3,-0.20243,0.00225,0.20468,0.126691,34.014,-702.894367,-702.884219,-702.883274,-702.932481,8
135082,CC[CH]C=NC(N)=S,0.7626,93.38,-0.20418,-0.01928,0.1849,0.151181,34.516,-704.118614,-704.1089,-704.107956,-704.154272,8
135083,[CH2]C(CC)=NC(N)=S,0.7981,90.99,-0.20549,-0.02361,0.18188,0.150991,34.638,-704.119061,-704.109557,-704.108613,-704.154114,8
135084,CCC(C)NC(N)=S,1.0509,88.53,-0.19887,0.00115,0.20002,0.174141,37.001,-705.326287,-705.316048,-705.315103,-705.361896,8
135085,CCCCNC(N)=S,-3.2986,90.24,-0.19911,0.00288,0.20199,0.174562,36.121,-705.328691,-705.318497,-705.317553,-705.365876,8
135086,CC=C(C)S(C)(=O)=O,-2.8455,79.18,-0.2704,-0.01665,0.25375,0.1462,35.589,-745.028524,-745.018442,-745.017497,-745.0637,8
135087,CC=CCS(C)(=O)=O,0.328,80.83,-0.25199,0.00015,0.25214,0.146282,34.926,-745.025074,-745.015079,-745.014134,-745.061018,8
135088,C=C(C)CS(C)(=O)=O,-3.6075,76.99,-0.25687,-0.00687,0.25,0.14636,35.002,-745.02307,-745.013344,-745.0124,-745.05806,8
135089,C=CC(C)S(C)(=O)=O,-2.7304,77.79,-0.26069,-0.01285,0.24784,0.146429,35.202,-745.019882,-745.010061,-745.009116,-745.054892,8
135090,CC(C)=CS(C)(=O)=O,-3.1263,80.27,-0.27334,-0.02539,0.24795,0.146207,35.4,-745.026296,-745.016319,-745.015375,-745.061824,8
135091,CC(C)(C)S(C)(=O)=O,2.2724,77.75,-0.27302,0.05948,0.3325,0.169259,38.132,-746.236586,-746.226286,-746.225342,-746.271043,8
135092,CC(C)CS(C)(=O)=O,-2.7124,78.4,-0.27967,0.05635,0.33602,0.169916,36.907,-746.232014,-746.221831,-746.220887,-746.267234,8
135093,C#CC(C)S(C)(=O)=O,-2.9736,74.1,-0.27007,0.01129,0.28136,0.122494,34.454,-743.788053,-743.77847,-743.777526,-743.822314,8
135094,CC#CCS(C)(=O)=O,-3.7329,77.43,-0.25948,0.01751,0.27699,0.122629,33.968,-743.7988,-743.788765,-743.787821,-743.835674,8
135095,CCC=CS(C)(=O)=O,2.4254,80.36,-0.27751,-0.02712,0.25039,0.146783,34.695,-745.023105,-745.013259,-745.012315,-745.058605,8
135096,C=C(CC)S(C)(=O)=O,-1.7862,77.29,-0.2786,-0.02953,0.24907,0.146867,34.893,-745.02135,-745.011651,-745.010707,-745.056076,8
135097,CCC(C)S(C)(=O)=O,3.7086,78.03,-0.2764,0.05943,0.33583,0.170034,37.014,-746.231127,-746.220815,-746.219871,-746.266813,8
135098,CCC#CS(C)(=O)=O,-3.4253,78.78,-0.27679,-0.01221,0.26458,0.123639,31.417,-743.78565,-743.776786,-743.775842,-743.81982,8
135099,CCCCS(C)(=O)=O,0.513,78.74,-0.27935,0.05299,0.33234,0.170467,36.223,-746.232789,-746.222598,-746.221654,-746.268631,8
135100,CC=C(C)S(N)(=O)=O,-3.6742,75.16,-0.26599,-0.0145,0.25149,0.135612,35.037,-761.082699,-761.072921,-761.071977,-761.117358,8
135101,CC=CCS(N)(=O)=O,-0.9172,76.53,-0.25284,0.00161,0.25445,0.135752,34.357,-761.078871,-761.069199,-761.068254,-761.114239,8
135102,C=C(C)CS(N)(=O)=O,0.59,74.11,-0.25398,-0.00114,0.25284,0.135777,34.443,-761.078426,-761.068952,-761.068008,-761.113272,8
135103,C=CC(C)S(N)(=O)=O,-0.0814,73.18,-0.26656,-0.002,0.26456,0.136136,34.412,-761.076156,-761.066701,-761.065757,-761.110392,8
135104,CC(C)=CS(N)(=O)=O,-3.8086,76.53,-0.26536,-0.02216,0.2432,0.135591,34.839,-761.080528,-761.070807,-761.069863,-761.115601,8
135105,CC(C)(C)S(N)(=O)=O,3.2176,73.5,-0.28494,0.04247,0.32741,0.158517,37.672,-762.291674,-762.28165,-762.280705,-762.325663,8
135106,CC(C)CS(N)(=O)=O,1.5856,74.55,-0.29157,0.05055,0.34212,0.159328,36.35,-762.287781,-762.277858,-762.276914,-762.322743,8
135107,C#CC(C)S(N)(=O)=O,-1.9445,69.47,-0.27359,0.01719,0.29078,0.111904,33.856,-759.844184,-759.834844,-759.8339,-759.878114,8
135108,CC#CCS(N)(=O)=O,-4.607,72.94,-0.26592,0.01674,0.28266,0.112255,33.218,-759.853116,-759.843485,-759.84254,-759.888873,8
135109,CCC=CS(N)(=O)=O,3.2083,76.52,-0.27332,-0.02492,0.2484,0.136309,34.065,-761.077168,-761.067655,-761.066711,-761.112083,8
135110,C=C(CC)S(N)(=O)=O,1.1072,73.04,-0.27363,-0.02346,0.25017,0.136335,34.255,-761.077954,-761.06851,-761.067566,-761.112347,8
135111,CCC(C)S(N)(=O)=O,0.9119,73.64,-0.28632,0.04504,0.33136,0.159415,36.515,-762.287408,-762.2774,-762.276455,-762.32224,8
135112,CCC#CS(N)(=O)=O,4.1223,74.81,-0.27841,-0.00796,0.27045,0.113142,30.758,-759.840478,-759.831942,-759.830998,-759.87418,8
135113,CCCCS(N)(=O)=O,-3.9709,74.09,-0.29222,0.04863,0.34085,0.159788,35.72,-762.285264,-762.275369,-762.274425,-762.320554,8
135114,CC=C(C)S(=O)(=O)O,2.8405,71.12,-0.27497,-0.02214,0.25283,0.123207,33.882,-780.970949,-780.961317,-780.960373,-781.005583,8
135115,CC=CCS(=O)(=O)O,-2.3356,72.02,-0.26063,-0.00322,0.25741,0.123347,33.188,-780.967176,-780.957668,-780.956724,-781.002406,8
135116,C=C(C)CS(=O)(=O)O,-3.9344,69.2,-0.26944,-0.01463,0.25481,0.123551,33.155,-780.96797,-780.95873,-780.957786,-781.002308,8
135117,C=CC(C)S(=O)(=O)O,-2.0812,69.94,-0.27353,-0.00951,0.26402,0.12335,33.523,-780.962688,-780.953252,-780.952308,-780.997279,8
135118,CC(C)=CS(=O)(=O)O,-3.0576,72.24,-0.27664,-0.03019,0.24645,0.123,33.799,-780.96854,-780.958865,-780.957921,-781.003957,8
135119,CC(C)(C)S(=O)(=O)O,2.8238,69.6,-0.30098,0.04183,0.34281,0.14621,36.453,-782.180664,-782.170773,-782.169829,-782.214656,8
135120,CC(C)CS(=O)(=O)O,1.0367,69.85,-0.30321,0.04497,0.34818,0.147108,35.092,-782.174305,-782.164573,-782.163629,-782.209154,8
135121,C#CC(C)S(=O)(=O)O,-3.8343,65.82,-0.28752,0.00508,0.2926,0.099582,32.578,-779.729817,-779.720723,-779.719779,-779.763656,8
135122,CC#CCS(=O)(=O)O,2.5863,69.37,-0.26562,0.01806,0.28368,0.099533,30.231,-779.738185,-779.729472,-779.728528,-779.772455,8
135123,CCC=CS(=O)(=O)O,-3.1264,72.16,-0.28519,-0.03278,0.25241,0.123819,32.965,-780.964747,-780.955343,-780.954399,-780.999718,8
135124,C=C(CC)S(=O)(=O)O,-2.9372,69.34,-0.28938,-0.03354,0.25584,0.123836,33.154,-780.963437,-780.954137,-780.953193,-780.998413,8
135125,CCC(C)S(=O)(=O)O,1.3447,70.04,-0.3028,0.0461,0.3489,0.14708,35.306,-782.176886,-782.167035,-782.166091,-782.211705,8
135126,CCC#CS(=O)(=O)O,4.3784,70.74,-0.28693,-0.01955,0.26738,0.100707,29.588,-779.725748,-779.717391,-779.716447,-779.759371,8
135127,CCCCS(=O)(=O)O,1.462,69.74,-0.30439,0.04753,0.35192,0.14755,34.45,-782.174082,-782.164369,-782.163425,-782.209624,8
135128,CC=CN(C)C(N)=S,0.3738,91.61,-0.19191,-0.01256,0.17935,0.150276,34.682,-704.108795,-704.098974,-704.098029,-704.14414,8
135129,CC(C)N(C)C(N)=S,2.6994,90.16,-0.19483,0.00751,0.20234,0.173978,36.702,-705.32211,-705.312021,-705.311077,-705.357408,8
135130,CCCN(C)C(N)=S,5.6599,91.15,-0.19481,0.00409,0.1989,0.174511,35.986,-705.320664,-705.310471,-705.309527,-705.356656,8
135131,CCCNC(=S)NC,0.0519,90.91,-0.19662,0.0112,0.20782,0.17386,36.542,-705.323314,-705.31266,-705.311716,-705.360182,8
135132,C[CH]C=NC(=S)NO,2.0163,87.83,-0.21913,-0.03384,0.18529,0.125902,33.277,-739.991546,-739.982049,-739.981105,-740.026604,8
135133,[CH2]C(C)=NC(=S)NO,-2.3424,87.51,-0.22467,-0.03682,0.18785,0.125696,33.435,-739.992847,-739.983565,-739.98262,-740.027663,8
135134,CC(C)NC(=S)NO,-3.4663,84.3,-0.22531,-0.01232,0.21299,0.14888,35.645,-741.204761,-741.194797,-741.193852,-741.240154,8
135135,CCCNC(=S)NO,3.1276,83.84,-0.22606,-0.01336,0.2127,0.149681,34.846,-741.200962,-741.191097,-741.190153,-741.236737,8
135136,CC=CN(O)C(N)=S,-0.1756,86.03,-0.20113,-0.01464,0.18649,0.125973,33.752,-739.996563,-739.987054,-739.98611,-740.031558,8
135137,C=C(C)N(O)C(N)=S,3.6337,85.79,-0.21669,-0.02938,0.18731,0.125677,33.528,-740.002494,-739.993417,-739.992473,-740.036479,8
135138,CC(C)N(O)C(N)=S,4.5779,83.72,-0.21434,-0.00642,0.20792,0.149334,35.541,-741.20525,-741.195516,-741.194572,-741.240298,8
135139,CCCN(O)C(N)=S,-3.815,84.52,-0.21321,-0.00417,0.20904,0.149931,34.807,-741.206956,-741.197283,-741.196339,-741.242168,8
135140,CC=CNS(C)(=O)=O,-2.6339,77.44,-0.22779,0.01707,0.24486,0.13546,34.357,-761.080002,-761.070317,-761.069373,-761.115004,8
135141,C=C(C)NS(C)(=O)=O,-2.8878,73.25,-0.23162,0.01693,0.24855,0.135252,34.651,-761.080315,-761.070726,-761.069782,-761.114867,8
135142,CC(=CN)S(C)(=O)=O,-4.5946,76.29,-0.22688,0.00404,0.23092,0.135935,35.26,-761.084782,-761.074978,-761.074034,-761.119386,8
135143,CC(C)NS(C)(=O)=O,1.8506,73.67,-0.26596,0.06017,0.32613,0.15915,36.214,-762.284208,-762.274348,-762.273404,-762.318629,8
135144,CC(C#N)S(C)(=O)=O,-0.2677,69.01,-0.30098,-0.0102,0.29078,0.112125,32.419,-759.892012,-759.882773,-759.881829,-759.926144,8
135145,CCCNS(C)(=O)=O,-2.8483,75.27,-0.27391,0.06318,0.33709,0.159335,35.66,-762.282913,-762.272805,-762.271861,-762.318866,8
135146,CC=CNS(N)(=O)=O,-1.7217,72.67,-0.22575,0.02048,0.24623,0.124546,33.821,-777.132846,-777.123184,-777.12224,-777.168484,8
135147,C=C(C)NS(N)(=O)=O,1.2817,70.3,-0.2297,0.01786,0.24756,0.124789,33.798,-777.132666,-777.123408,-777.122464,-777.167081,8
135148,CC(=CN)S(N)(=O)=O,-3.7892,72.05,-0.22229,0.0082,0.23049,0.125294,34.662,-777.140335,-777.130706,-777.129762,-777.174802,8
135149,CC(C)(N)S(N)(=O)=O,2.447,70.14,-0.25324,0.05928,0.31252,0.147494,37.258,-778.340082,-778.330042,-778.329098,-778.374187,8
135150,CC(C)NS(N)(=O)=O,3.5471,70.09,-0.25927,0.0494,0.30867,0.148053,35.736,-778.338746,-778.328953,-778.328009,-778.373746,8
135151,CC(C#N)S(N)(=O)=O,1.1582,64.57,-0.30952,-0.00396,0.30556,0.101476,31.897,-775.94878,-775.939742,-775.938798,-775.98262,8
135152,CC(CN)S(N)(=O)=O,-0.7092,69.98,-0.23689,0.05828,0.29517,0.149052,35.682,-778.333641,-778.323853,-778.322909,-778.368017,8
135153,CCC(N)S(N)(=O)=O,4.4349,70.41,-0.25232,0.04271,0.29503,0.148435,36.194,-778.326431,-778.316565,-778.315621,-778.360902,8
135154,CCCNS(N)(=O)=O,-1.0859,70.45,-0.26662,0.05543,0.32205,0.148815,34.854,-778.337297,-778.327451,-778.326507,-778.373238,8
135155,CC(=CN)S(=O)(=O)O,-5.6571,68.18,-0.2305,-0.00092,0.22958,0.112874,33.609,-797.026767,-797.017343,-797.016399,-797.061099,8
135156,CC(C)(N)S(=O)(=O)O,-3.5512,66.71,-0.25805,0.04571,0.30376,0.134953,36.297,-798.223281,-798.213413,-798.212469,-798.257226,8
135157,CC(CN)S(=O)(=O)O,-2.2349,66.88,-0.2435,0.05199,0.29549,0.136089,34.932,-798.215465,-798.205645,-798.204701,-798.25024,8
135158,CCC(N)S(=O)(=O)O,3.0559,66.59,-0.28148,0.04544,0.32692,0.136871,33.974,-798.223329,-798.214011,-798.213067,-798.257499,8
135159,CC(C)ONC(N)=S,0.7049,83.62,-0.20571,-0.01162,0.19409,0.149061,35.542,-741.201752,-741.191862,-741.190917,-741.237185,8
135160,CC(CO)NC(N)=S,-2.1146,81.92,-0.21675,-0.00849,0.20826,0.151266,34.907,-741.25165,-741.242065,-741.241121,-741.286305,8
135161,CCC(=O)NC(N)=S,3.5357,82.46,-0.21691,-0.04034,0.17657,0.128146,31.76,-740.105776,-740.096733,-740.095789,-740.140982,8
135162,CCCONC(N)=S,-0.2103,83.77,-0.20611,-0.01204,0.19407,0.149825,34.702,-741.196103,-741.186261,-741.185317,-741.232031,8
135163,CC=COS(C)(=O)=O,0.5373,72.68,-0.24483,0.0183,0.26313,0.122754,33.144,-780.959128,-780.949507,-780.948563,-780.99499,8
135164,C=C(C)OS(C)(=O)=O,-0.3093,69.6,-0.26049,0.00562,0.26611,0.122581,33.235,-780.961779,-780.952384,-780.95144,-780.996742,8
135165,CC(C=O)S(C)(=O)=O,-1.3757,68.51,-0.27219,-0.05521,0.21698,0.122611,33.213,-780.966887,-780.957292,-780.956348,-781.001979,8
135166,CC(C)(O)S(C)(=O)=O,-3.2529,71.48,-0.2746,0.03877,0.31337,0.144427,35.438,-782.1552,-782.145512,-782.144568,-782.189371,8
135167,CC(C)OS(C)(=O)=O,-1.2889,70.97,-0.28306,0.06342,0.34648,0.146393,35.092,-782.174213,-782.164321,-782.163377,-782.209774,8
135168,CC(CO)S(C)(=O)=O,-0.06,70.71,-0.27129,0.05147,0.32276,0.147345,34.96,-782.159019,-782.149444,-782.1485,-782.193267,8
135169,CCC(=O)S(C)(=O)=O,0.7843,69.92,-0.25744,-0.06034,0.1971,0.122656,33.532,-780.971602,-780.961729,-780.960785,-781.007357,8
135170,CCC(O)S(C)(=O)=O,0.1765,71.44,-0.26862,0.05385,0.32247,0.146688,35.529,-782.161925,-782.152027,-782.151083,-782.196739,8
135171,CCCOS(C)(=O)=O,1.3283,71.12,-0.30345,0.06027,0.36372,0.147117,34.335,-782.167749,-782.157904,-782.15696,-782.2037,8
135172,CC(C=O)S(N)(=O)=O,-2.7631,64.49,-0.2795,-0.06348,0.21602,0.112023,32.543,-797.022303,-797.013072,-797.012128,-797.056441,8
135173,CC(C)(O)S(N)(=O)=O,0.6332,66.78,-0.27144,0.05058,0.32202,0.134843,36.335,-798.224175,-798.214343,-798.213399,-798.258116,8
135174,CC(C)OS(N)(=O)=O,0.3767,66.11,-0.28212,0.05343,0.33555,0.135624,34.668,-798.221501,-798.211855,-798.210911,-798.256307,8
135175,CC(CO)S(N)(=O)=O,1.6948,66.44,-0.27108,0.05213,0.32321,0.136691,34.484,-798.216112,-798.206672,-798.205728,-798.25013,8
135176,CCC(=O)S(N)(=O)=O,2.1469,65.89,-0.26447,-0.05635,0.20812,0.111798,32.956,-797.028799,-797.019167,-797.018223,-797.064369,8
135177,CCC(O)S(N)(=O)=O,-1.2124,67.2,-0.27339,0.04675,0.32014,0.136421,34.606,-798.215333,-798.205791,-798.204847,-798.249674,8
135178,CCCOS(N)(=O)=O,1.9029,66.68,-0.29202,0.04973,0.34175,0.136662,33.547,-798.221692,-798.212212,-798.211267,-798.256929,8
135179,C=CCS(=O)(=O)C=C,-1.1928,77.63,-0.2643,-0.03783,0.22647,0.12359,32.414,-743.800673,-743.791483,-743.790539,-743.835722,8
135180,C#CS(=O)(=O)CC=C,-3.5538,73.08,-0.2773,-0.0251,0.2522,0.099977,31.441,-742.55742,-742.548486,-742.547542,-742.591716,8
135181,C=CS(=O)(=O)C=CC,1.9228,80.21,-0.27483,-0.04679,0.22804,0.123563,32.695,-743.807132,-743.797927,-743.796983,-743.841435,8
135182,C#CS(=O)(=O)C=CC,-2.6554,76.68,-0.28573,-0.04946,0.23627,0.09988,31.787,-742.561891,-742.552865,-742.551921,-742.59596,8
135183,C=CS(=O)(=O)C(=C)C,0.9129,76.99,-0.27962,-0.04816,0.23146,0.123472,32.926,-743.805099,-743.795951,-743.795007,-743.839196,8
135184,C#CS(=O)(=O)C(=C)C,-1.2437,73.9,-0.29026,-0.04932,0.24094,0.099884,31.962,-742.561238,-742.552308,-742.551364,-742.594956,8
135185,C=CS(=O)(=O)C(C)C,1.506,76.96,-0.27709,-0.03656,0.24053,0.146785,35.002,-745.018382,-745.00869,-745.007746,-745.05289,8
135186,C#CS(=O)(=O)C(C)C,2.3306,73.68,-0.29315,-0.02275,0.2704,0.12319,34.043,-743.774868,-743.765392,-743.764448,-743.80895,8
135187,C=CS(=O)(=O)C#CC,-2.6796,78.36,-0.27823,-0.04854,0.22969,0.100097,31.554,-742.568966,-742.559618,-742.558674,-742.604971,8
135188,C#CS(=O)(=O)C#CC,-3.3732,75.3,-0.28776,-0.0495,0.23826,0.076411,28.599,-741.32222,-741.313992,-741.313047,-741.355695,8
135189,C=CS(=O)(=O)CCC,2.3809,77.59,-0.28065,-0.03563,0.24502,0.147253,34.249,-745.016641,-745.00702,-745.006076,-745.05161,8
135190,C#CS(=O)(=O)CCC,-1.5643,73.97,-0.29446,-0.02296,0.2715,0.123624,33.297,-743.770995,-743.761613,-743.760669,-743.805658,8
135191,CCCS(=O)(=O)CC,-2.0289,79.16,-0.27558,0.06018,0.33576,0.170658,36.257,-746.234402,-746.224116,-746.223172,-746.270307,8
135192,C=CCS(=O)(=O)C#N,3.9956,69.05,-0.29418,-0.04589,0.24829,0.08907,29.896,-758.6533,-758.644524,-758.64358,-758.68788,8
135193,CC=CS(=O)(=O)C#N,-5.5501,71.37,-0.31388,-0.07402,0.23986,0.089088,30.156,-758.659894,-758.651107,-758.650163,-758.693875,8
135194,C=C(C)S(=O)(=O)C#N,4.5162,68.74,-0.31514,-0.0733,0.24184,0.089025,30.38,-758.658797,-758.650064,-758.64912,-758.692517,8
135195,CC(C)S(=O)(=O)C#N,-4.5654,68.73,-0.32567,-0.04214,0.28353,0.112373,32.465,-759.872856,-759.863598,-759.862654,-759.906883,8
135196,CC#CS(=O)(=O)C#N,-5.8733,70.13,-0.31166,-0.07475,0.23691,0.065642,28.938,-757.418378,-757.409494,-757.40855,-757.454128,8
135197,CCCS(=O)(=O)C#N,3.8226,69.02,-0.32728,-0.04271,0.28457,0.112815,31.714,-759.868524,-759.859375,-759.85843,-759.903003,8
135198,C=CCS(=O)(=O)C=O,-0.6644,70.72,-0.26552,-0.07765,0.18787,0.099098,30.959,-779.74071,-779.731452,-779.730507,-779.776283,8
135199,CC=CS(=O)(=O)C=O,-4.646,72.44,-0.26572,-0.08618,0.17954,0.098869,31.319,-779.743067,-779.733743,-779.732799,-779.778272,8
135200,CC=CS(=O)(=O)CO,3.5771,72.82,-0.26639,-0.03716,0.22923,0.123294,33.516,-780.94045,-780.930798,-780.929854,-780.975573,8
135201,C=C(C)S(=O)(=O)C=O,-1.7831,69.01,-0.27024,-0.07439,0.19585,0.098972,31.529,-779.74528,-779.736072,-779.735128,-779.779657,8
135202,C=C(C)S(=O)(=O)CO,2.9084,71.11,-0.275,-0.03526,0.23974,0.123506,33.305,-780.941832,-780.932442,-780.931498,-780.976398,8
135203,CC(C)S(=O)(=O)C=O,-2.3213,69.42,-0.26708,-0.07516,0.19192,0.122432,33.59,-780.957834,-780.94813,-780.947186,-780.9924,8
135204,CC(C)S(=O)(=O)CO,3.5506,71.56,-0.27271,0.04079,0.3135,0.146793,35.381,-782.154003,-782.14411,-782.143166,-782.18891,8
135205,CC#CS(=O)(=O)C=O,-5.1601,70.87,-0.27677,-0.08894,0.18783,0.075389,30.202,-778.504338,-778.494847,-778.493903,-778.541625,8
135206,CC#CS(=O)(=O)CO,-2.9204,71.43,-0.28243,-0.02052,0.26191,0.100108,29.998,-779.708395,-779.69972,-779.698776,-779.742587,8
135207,CCCS(=O)(=O)C=O,1.3667,69.54,-0.26944,-0.07666,0.19278,0.122762,32.844,-780.955265,-780.945619,-780.944675,-780.99079,8
135208,CCCS(=O)(=O)CO,-1.5636,71.18,-0.2718,0.04979,0.32159,0.147605,34.553,-782.155213,-782.145541,-782.144597,-782.190125,8
135209,CCCS(=O)(=O)NC,-0.8256,73.82,-0.26851,0.06035,0.32886,0.15971,35.547,-762.28037,-762.270199,-762.269255,-762.316437,8
135210,CC=CS(=O)(=O)NN,-0.895,72.3,-0.26308,-0.02123,0.24185,0.12492,33.475,-777.090569,-777.081132,-777.080188,-777.125118,8
135211,C=C(C)S(=O)(=O)NN,1.6086,70.16,-0.27107,-0.02884,0.24223,0.125217,33.532,-777.094859,-777.08558,-777.084635,-777.128991,8
135212,CC(C)S(=O)(=O)NN,-1.973,70.66,-0.26853,0.05409,0.32262,0.148618,35.593,-778.30678,-778.296954,-778.29601,-778.341294,8
135213,CC#CS(=O)(=O)NN,-1.2499,71.04,-0.26972,-0.00772,0.262,0.10131,30.444,-775.851143,-775.842442,-775.841498,-775.885158,8
135214,CCCS(=O)(=O)NN,-2.6615,70.57,-0.27016,0.04801,0.31817,0.149128,34.818,-778.302564,-778.292839,-778.291895,-778.337978,8
135215,CC=CS(=O)(=O)NO,-3.4444,70.42,-0.25871,-0.03817,0.22054,0.111445,33.116,-796.944474,-796.934859,-796.933914,-796.979554,8
135216,C=C(C)S(=O)(=O)NO,-1.698,67.4,-0.27538,-0.03126,0.24412,0.111738,33.102,-796.94938,-796.940053,-796.939109,-796.983881,8
135217,CC(C)S(=O)(=O)NO,2.6203,67.84,-0.27269,0.03909,0.31178,0.135308,35.115,-798.161404,-798.151655,-798.150711,-798.195835,8
135218,CC#CS(=O)(=O)NO,-3.655,67.99,-0.27875,-0.02101,0.25774,0.088306,31.683,-795.708979,-795.699497,-795.698553,-795.745159,8
135219,CCCS(=O)(=O)NO,-3.1748,69.14,-0.2599,0.03183,0.29173,0.135213,34.707,-798.155998,-798.145969,-798.145025,-798.191594,8
135220,CCCS(=O)(=O)OC,-0.2792,70.85,-0.30213,0.05443,0.35656,0.147448,34.234,-782.162974,-782.153084,-782.15214,-782.198632,8
135221,CCn1ccc(Cl)c1,3.8722,79.59,-0.20969,0.03151,0.2412,0.129183,28.86,-748.284843,-748.276873,-748.275928,-748.318639,8
135222,CCn1cc(Cl)cn1,2.3787,75.88,-0.23435,0.01026,0.24461,0.118061,27.344,-764.328242,-764.320555,-764.319611,-764.361612,8
135223,C=Cn1ccc(=O)s1,3.4882,84.25,-0.21713,-0.04668,0.17045,0.0923,27.217,-721.600559,-721.593147,-721.592203,-721.632791,8
135224,CCn1ccc(=O)s1,-5.0826,81.01,-0.21248,-0.02439,0.18809,0.11568,29.129,-722.808119,-722.799953,-722.799009,-722.842107,8
135225,C=CN1CCNC1=S,4.8074,87.25,-0.20184,-0.01169,0.19015,0.129761,26.962,-702.920923,-702.913467,-702.912523,-702.953677,8
135226,CCN1CCNC1=S,0.7778,86.79,-0.19945,0.00604,0.20549,0.153924,30.307,-704.135896,-704.127519,-704.126575,-704.169542,8
135227,C=CN1CCS1(=O)=O,-0.3169,71.14,-0.22507,0.01382,0.23889,0.114236,29.201,-759.857054,-759.848799,-759.847855,-759.89078,8
135228,CCN1CCS1(=O)=O,-0.2193,70.92,-0.25315,0.05318,0.30633,0.138041,30.802,-761.068378,-761.059839,-761.058895,-761.102034,8
135229,C=CN1C=C[SH]=C1[NH],0.8925,83.18,-0.19707,0.00138,0.19845,0.105015,27.88,-701.712199,-701.704864,-701.70392,-701.744135,8
135230,CCN1C=C[SH]=C1[NH],0.4899,82.39,-0.18979,0.01214,0.20193,0.128226,29.951,-702.924822,-702.916735,-702.91579,-702.958035,8
135231,C=Cn1ccsc1=O,0.1548,78.1,-0.21647,-0.01302,0.20345,0.092947,26.74,-721.619668,-721.612487,-721.611542,-721.651555,8
135232,CCn1ccsc1=O,-1.5241,77.34,-0.21142,0.00455,0.21597,0.116364,28.671,-722.83236,-722.824466,-722.823521,-722.865654,8
135233,C=Cn1cnc(=O)s1,5.3987,78.08,-0.23627,-0.06381,0.17246,0.080726,24.063,-737.659488,-737.652942,-737.651998,-737.690798,8
135234,CCn1cnc(=O)s1,6.356,76.29,-0.23452,-0.03587,0.19865,0.104525,27.802,-738.873806,-738.865921,-738.864977,-738.907084,8
135235,C=Cn1cnsc1=O,-1.921,73.26,-0.24265,-0.02492,0.21773,0.081464,25.446,-737.673899,-737.666918,-737.665974,-737.705681,8
135236,CCn1cnsc1=O,3.0909,72.69,-0.23886,-0.01463,0.22423,0.104885,27.364,-738.887508,-738.879801,-738.878857,-738.920836,8
135237,CCN1CS(=O)(=O)C1,-4.5641,72.61,-0.24716,0.03361,0.28077,0.137003,31.037,-761.048956,-761.040356,-761.039412,-761.083024,8
135238,C=Cn1ncc(=O)s1,-2.6929,81.92,-0.22851,-0.0727,0.15581,0.080263,26.214,-737.631922,-737.624695,-737.623751,-737.664018,8
135239,CCn1ncc(=O)s1,-4.0303,78.27,-0.22771,-0.05498,0.17273,0.103741,28.109,-738.839553,-738.831553,-738.830609,-738.873388,8
135240,C=Cn1ncsc1=O,-2.0882,74.99,-0.23508,-0.0285,0.20658,0.081198,25.569,-737.6577,-737.650725,-737.649781,-737.68942,8
135241,CCn1ncsc1=O,0.6562,74.36,-0.23877,-0.02191,0.21686,0.104586,27.532,-738.870649,-738.862909,-738.861964,-738.903932,8
135242,C=CN1[SH]=CC=C1[NH],1.0087,83.58,-0.19978,-0.0332,0.16658,0.104459,27.872,-701.689543,-701.682032,-701.681088,-701.721898,8
135243,CCN1[SH]=CC=C1[NH],0.2525,82.83,-0.19314,-0.0206,0.17254,0.127907,29.734,-702.901646,-702.893542,-702.892598,-702.935025,8
135244,C=CN1[SH]=C[CH]C1=O,2.6959,78.54,-0.2182,-0.04372,0.17448,0.092497,26.728,-721.59865,-721.59138,-721.590436,-721.630728,8
135245,CCN1[SH]=C[CH]C1=O,0.723,77.72,-0.2162,-0.03114,0.18506,0.115891,28.59,-722.811588,-722.803616,-722.802672,-722.845234,8
135246,C=Cn1scnc1=O,1.8558,74.16,-0.23075,-0.06034,0.17041,0.080878,25.567,-737.655753,-737.648646,-737.647701,-737.687819,8
135247,CCn1scnc1=O,-0.801,73.6,-0.23379,-0.0495,0.18429,0.104322,27.417,-738.869274,-738.861472,-738.860527,-738.902891,8
135248,C=Cn1sncc1=O,0.1292,74.75,-0.2308,-0.07021,0.16059,0.080724,25.641,-737.645926,-737.638837,-737.637893,-737.677866,8
135249,CCn1sncc1=O,-1.48,73.95,-0.2289,-0.0578,0.1711,0.104135,27.534,-738.858965,-738.851164,-738.85022,-738.892463,8
135250,CC(N)c1cccs1,-0.5359,84.6,-0.22612,-0.00665,0.21947,0.139974,31.019,-686.867512,-686.859191,-686.858247,-686.9011,8
135251,CCNc1cccs1,1.7294,86.45,-0.18247,0.01291,0.19538,0.13984,30.918,-686.865736,-686.857444,-686.8565,-686.899283,8
135252,CCN=c1cc[nH]s1,3.4548,87.81,-0.18754,-0.01487,0.17267,0.126465,28.941,-702.896147,-702.888043,-702.887099,-702.929897,8
135253,CC(N)c1ccns1,-3.315,80.02,-0.24851,-0.02452,0.22399,0.128765,29.582,-702.921168,-702.913223,-702.912279,-702.95414,8
135254,CC(N)c1ccsc1,1.2673,84.66,-0.23022,-0.00617,0.22405,0.139961,31.043,-686.867139,-686.858845,-686.857901,-686.90053,8
135255,CCNc1ccsc1,1.8807,85.99,-0.1877,0.00254,0.19024,0.140038,30.586,-686.866301,-686.858107,-686.857163,-686.900014,8
135256,CC(N)c1ccsn1,0.0232,80.29,-0.23075,-0.02932,0.20143,0.128476,29.727,-702.922814,-702.914765,-702.913821,-702.956459,8
135257,CCNc1ccsn1,-2.3329,83.28,-0.19707,-0.01059,0.18648,0.1278,27.973,-702.928329,-702.920721,-702.919777,-702.961174,8
135258,CC(N)c1cncs1,2.5911,80.68,-0.23738,-0.01883,0.21855,0.128942,29.597,-702.925044,-702.917107,-702.916163,-702.957981,8
135259,CCNc1cncs1,-3.1664,83.53,-0.19681,-0.00397,0.19284,0.12817,29.656,-702.921418,-702.913201,-702.912256,-702.955211,8
135260,CC(N)c1cnsc1,-3.2117,80.27,-0.24095,-0.02429,0.21666,0.128636,29.634,-702.920317,-702.912369,-702.911425,-702.953424,8
135261,CCNc1cnsc1,3.0723,81.76,-0.20143,-0.01989,0.18154,0.128466,29.363,-702.916984,-702.908978,-702.908034,-702.950551,8
135262,CC(N)c1cscn1,-0.6962,80.72,-0.23563,-0.02086,0.21477,0.128412,29.89,-702.92364,-702.915587,-702.914643,-702.956867,8
135263,CCNc1cscn1,1.7224,82.94,-0.18845,-0.00986,0.17859,0.127485,28.273,-702.930363,-702.92256,-702.921616,-702.963632,8
135264,CC(N)c1nccs1,-0.0116,80.57,-0.23703,-0.02096,0.21607,0.128653,29.789,-702.927441,-702.919338,-702.918394,-702.961057,8
135265,CCNc1nccs1,-0.9771,82.9,-0.19826,0.00424,0.2025,0.128494,29.839,-702.933332,-702.925165,-702.924221,-702.966764,8
135266,CC[N]C1=[SH]C=CN1,-2.2554,85.39,-0.1899,0.0153,0.2052,0.127515,30.42,-702.922627,-702.914227,-702.913283,-702.956857,8
135267,C=CN(CC)C(N)=S,5.4142,90.47,-0.20084,-0.02026,0.18058,0.151268,33.956,-704.10441,-704.095048,-704.094103,-704.139258,8
135268,CCN(CC)C(N)=S,5.375,90.4,-0.19518,0.0048,0.19998,0.174699,35.996,-705.322876,-705.31295,-705.312006,-705.357961,8
135269,CCN(C)C(=S)NC,-4.317,91.47,-0.19168,0.01062,0.2023,0.173748,36.321,-705.313228,-705.302657,-705.301713,-705.349534,8
135270,CCN(C)C(=S)NO,3.3809,84.48,-0.22116,-0.00696,0.2142,0.149418,34.741,-741.194546,-741.184749,-741.183804,-741.229536,8
135271,C=CC(C)NC(N)=S,-2.5957,88.87,-0.20239,0.00066,0.20305,0.150574,34.906,-704.117652,-704.108018,-704.107073,-704.15282,8
135272,C#CC(C)NC(N)=S,-2.1212,86.18,-0.20601,-0.002,0.20401,0.126403,34.462,-702.885701,-702.876133,-702.875189,-702.920663,8
135273,CC(C#N)NC(N)=S,-1.2506,80.95,-0.22099,-0.01742,0.20357,0.116003,32.437,-718.991756,-718.98254,-718.981596,-719.026568,8
135274,CC(C=O)NC(N)=S,-0.5864,80.42,-0.21434,-0.02198,0.19236,0.126479,33.322,-740.059822,-740.050388,-740.049444,-740.094368,8
135275,CCN(C=O)C(N)=S,2.0636,80.78,-0.21817,-0.04897,0.1692,0.128251,31.223,-740.085947,-740.077279,-740.076335,-740.119846,8
135276,CC(N)=CS(C)(=O)=O,-4.2305,76.38,-0.22694,-0.0029,0.22404,0.135826,34.914,-761.091734,-761.082121,-761.081177,-761.126411,8
135277,CCN(C)S(C)(=O)=O,-3.4231,74.21,-0.25213,0.06105,0.31318,0.158848,35.949,-762.275438,-762.265214,-762.264269,-762.31102,8
135278,CCNCS(C)(=O)=O,2.7285,76.49,-0.23389,0.05514,0.28903,0.158968,35.85,-762.272052,-762.26186,-762.260916,-762.307939,8
135279,[CH2]C=NC(=S)N1CC1,2.9112,91.73,-0.20043,-0.01636,0.18407,0.127518,28.564,-702.865873,-702.857863,-702.856919,-702.899331,8
135280,CCNC(=S)N1CC1,-0.3502,88.29,-0.20332,-0.01238,0.19094,0.151483,32.082,-704.089431,-704.080384,-704.07944,-704.12433,8
135281,[CH2]C=NC(=S)N=C[CH2],0.6402,97.6,-0.21152,-0.03441,0.17711,0.127389,32.351,-702.903192,-702.894032,-702.893088,-702.937991,8
135282,CCNC(=S)N(C)C,-1.2007,91.82,-0.19253,0.01302,0.20555,0.173604,36.273,-705.314133,-705.303564,-705.302619,-705.350759,8
135283,[CH2]C=NC(=S)NCC,0.6652,95.49,-0.20635,-0.01491,0.19144,0.150672,34.39,-704.118759,-704.109008,-704.108064,-704.154209,8
135284,CCNC(=S)NCC,-0.9855,91.38,-0.19537,0.01126,0.20663,0.173826,36.47,-705.325552,-705.315025,-705.314081,-705.362449,8
135285,[CH2]C=NC(=S)NC=O,2.9056,87.15,-0.21267,-0.05511,0.15756,0.103554,28.025,-738.860266,-738.852355,-738.851411,-738.893334,8
135286,CCNC(=S)N(C)O,0.7739,85.26,-0.20941,0.00483,0.21424,0.148894,35.208,-741.199753,-741.189516,-741.188572,-741.235938,8
135287,CCNC(=S)NC=O,4.4694,82.98,-0.21835,-0.0394,0.17895,0.127119,30.092,-740.081286,-740.072636,-740.071692,-740.115461,8
135288,CCNC(=S)NOC,-0.9215,84.98,-0.20286,-0.00554,0.19732,0.149356,34.789,-741.187085,-741.176939,-741.175995,-741.223296,8
135289,CC(N)=CS(N)(=O)=O,-4.9556,72.55,-0.22351,-0.00144,0.22207,0.125311,34.247,-777.145182,-777.135864,-777.13492,-777.179445,8
135290,CC(N)CS(N)(=O)=O,0.6638,70.6,-0.24739,0.05903,0.30642,0.148589,35.796,-778.333677,-778.323812,-778.322868,-778.368618,8
135291,CCN(C)S(N)(=O)=O,-1.5196,70.2,-0.25477,0.05917,0.31394,0.14829,35.277,-778.330737,-778.320761,-778.319817,-778.366063,8
135292,CCNCS(N)(=O)=O,3.9145,71.43,-0.24692,0.05074,0.29766,0.148767,34.851,-778.326303,-778.316602,-778.315658,-778.361404,8
135293,CC(N)=CS(=O)(=O)O,5.5203,68.26,-0.23209,-0.00876,0.22333,0.112746,33.299,-797.032988,-797.023753,-797.022809,-797.067273,8
135294,CC(N)CS(=O)(=O)O,-2.9256,67.38,-0.24728,0.05034,0.29762,0.135852,34.911,-798.218405,-798.208638,-798.207694,-798.253272,8
135295,CCNCS(=O)(=O)O,1.7797,68.49,-0.23827,0.03966,0.27793,0.136076,34.158,-798.214773,-798.205037,-798.204093,-798.250151,8
135296,CC=NNS(C)(=O)=O,-3.9044,74.74,-0.25425,-0.01345,0.2408,0.122819,33.638,-777.109226,-777.099653,-777.098709,-777.143983,8
135297,CC(=N)NS(C)(=O)=O,-1.0772,68.68,-0.26996,0.00523,0.27519,0.124327,33.315,-777.14685,-777.137473,-777.136529,-777.181386,8
135298,CCN(N)S(C)(=O)=O,-1.6973,71.11,-0.25355,0.05509,0.30864,0.147844,35.467,-778.298337,-778.288508,-778.287563,-778.333037,8
135299,CCNNS(C)(=O)=O,-3.2709,73.42,-0.23211,0.06231,0.29442,0.148015,34.701,-778.29321,-778.2833,-778.282356,-778.3293,8
135300,CCN(OC)C(N)=S,-4.1865,84.54,-0.20137,-0.01247,0.1889,0.149449,34.828,-741.188559,-741.178687,-741.177743,-741.224042,8
135301,CCN(O)C(=S)NC,-1.0484,84.08,-0.2003,0.00331,0.20361,0.149745,35.049,-741.20203,-741.192063,-741.191118,-741.237301,8
135302,C[CH][N]OS(C)(=O)=O,-3.8771,70.24,-0.28857,-0.02303,0.26554,0.110495,32.469,-796.979355,-796.970008,-796.969064,-797.014038,8
135303,CC(=NO)S(C)(=O)=O,2.8862,68.72,-0.27477,-0.0279,0.24687,0.110682,33.499,-796.969984,-796.960201,-796.959257,-797.005944,8
135304,CCN(O)S(C)(=O)=O,2.0165,68.83,-0.2601,0.05083,0.31093,0.134444,35.122,-798.162112,-798.152275,-798.15133,-798.19669,8
135305,C=CNS(=O)(=O)C=C,-0.5565,76.34,-0.23571,-0.038,0.19771,0.112572,31.954,-759.859075,-759.850137,-759.849193,-759.893366,8
135306,C#CS(=O)(=O)NC=C,1.8054,71.96,-0.24641,-0.02578,0.22063,0.089067,30.865,-758.613721,-758.60506,-758.604116,-758.64758,8
135307,C=CS(=O)(=O)NCC,0.5658,73.18,-0.27265,-0.02317,0.24948,0.136175,33.679,-761.065128,-761.055669,-761.054725,-761.100087,8
135308,C#CS(=O)(=O)NCC,1.2476,71.02,-0.27163,-0.0098,0.26183,0.112332,32.976,-759.822201,-759.812807,-759.811863,-759.857182,8
135309,CCNS(=O)(=O)CC,-0.0378,74.11,-0.26687,0.06407,0.33094,0.159741,35.541,-762.285447,-762.275477,-762.274533,-762.32095,8
135310,C=CNS(=O)(=O)C#N,-3.8186,66.96,-0.26817,-0.04337,0.2248,0.078329,29.189,-774.710593,-774.702182,-774.701238,-774.744343,8
135311,CCNS(=O)(=O)C#N,-4.7272,66.16,-0.31236,-0.03135,0.28101,0.102014,30.898,-775.922045,-775.91306,-775.912116,-775.956737,8
135312,CCNS(=O)(=O)CN,1.1847,71.29,-0.2505,0.06023,0.31073,0.149224,34.918,-778.331085,-778.321314,-778.320369,-778.366255,8
135313,C=CNS(=O)(=O)C=O,-1.203,66.81,-0.24684,-0.07739,0.16945,0.088037,30.519,-795.796952,-795.787929,-795.786985,-795.831812,8
135314,CCNS(=O)(=O)C=O,-1.9999,66.27,-0.27001,-0.07165,0.19836,0.111938,32.104,-797.007071,-796.997609,-796.996664,-797.042307,8
135315,CCNS(=O)(=O)CO,-1.8774,68.01,-0.26807,0.0532,0.32127,0.136388,34.024,-798.206043,-798.196375,-798.195431,-798.241372,8
135316,CCNS(=O)(=O)NC,2.3471,70.51,-0.25476,0.04894,0.3037,0.148644,34.799,-778.329061,-778.319188,-778.318243,-778.36444,8
135317,CCNS(=O)(=O)OC,1.525,67.62,-0.28413,0.05916,0.34329,0.13632,33.568,-798.212902,-798.203128,-798.202184,-798.248607,8
135318,C=COc1cccs1,-0.075,83.76,-0.21186,-0.00809,0.20377,0.103652,27.62,-705.530084,-705.522575,-705.521631,-705.562914,8
135319,CC(=O)c1cccs1,1.6645,80.93,-0.24675,-0.06042,0.18633,0.103967,27.526,-705.578462,-705.570856,-705.569912,-705.611142,8
135320,CC(O)c1cccs1,-1.142,81.33,-0.22203,-0.00444,0.21759,0.127275,30.17,-706.749798,-706.741685,-706.740741,-706.783045,8
135321,CCOc1cccs1,1.2343,82.52,-0.20258,0.00801,0.21059,0.127359,29.461,-706.742766,-706.734713,-706.733769,-706.776063,8
135322,C=COc1ccns1,-2.6076,79.2,-0.23651,-0.02645,0.21006,0.092221,26.294,-721.582299,-721.574998,-721.574053,-721.615018,8
135323,CC(=O)c1ccns1,-0.8985,75.27,-0.26644,-0.08029,0.18615,0.092257,26.404,-721.625787,-721.618327,-721.617383,-721.658471,8
135324,CC(O)c1ccns1,-3.4277,76.67,-0.25137,-0.02315,0.22822,0.115663,28.994,-722.802248,-722.794271,-722.793327,-722.835482,8
135325,CCOc1ccns1,-3.9105,77.33,-0.23206,-0.01166,0.2204,0.11608,28.081,-722.79447,-722.786717,-722.785773,-722.827537,8
135326,C=COc1ccsc1,0.0,83.52,-0.21501,-0.01396,0.20105,0.103643,27.599,-705.532692,-705.525203,-705.524259,-705.565547,8
135327,CC(=O)c1ccsc1,-1.2411,79.91,-0.2465,-0.04876,0.19774,0.10393,27.563,-705.575923,-705.568398,-705.567454,-705.608488,8
135328,CC(O)c1ccsc1,1.6319,81.13,-0.22853,-0.0051,0.22343,0.127242,30.225,-706.74953,-706.741434,-706.740489,-706.782741,8
135329,CCOc1ccsc1,1.2308,82.08,-0.21037,2e-05,0.21039,0.127426,29.376,-706.746268,-706.73829,-706.737346,-706.779405,8
135330,C=COc1ccsn1,-0.1451,79.26,-0.23148,-0.03257,0.19891,0.092199,26.236,-721.589163,-721.581932,-721.580987,-721.62178,8
135331,CC(=O)c1ccsn1,2.0767,75.58,-0.254,-0.06609,0.18791,0.092107,26.506,-721.628498,-721.62107,-721.620126,-721.661182,8
135332,CC(O)c1ccsn1,1.253,76.69,-0.24822,-0.02618,0.22204,0.115542,29.117,-722.804294,-722.796328,-722.795384,-722.837841,8
135333,CCOc1ccsn1,0.2636,78.15,-0.22778,-0.01825,0.20953,0.116017,28.064,-722.808184,-722.800422,-722.799478,-722.841246,8
135334,C=COc1cncs1,-0.9425,79.52,-0.2272,-0.0251,0.2021,0.092199,26.409,-721.583257,-721.575931,-721.574987,-721.616003,8
135335,CC(=O)c1cncs1,0.6971,75.75,-0.25956,-0.07238,0.18718,0.092339,26.456,-721.62954,-721.622075,-721.621131,-721.66225,8
135336,CC(O)c1cncs1,-2.6292,76.88,-0.24133,-0.02201,0.21932,0.115814,28.989,-722.804807,-722.796838,-722.795894,-722.838123,8
135337,CCOc1cncs1,-2.2325,78.47,-0.22059,-0.01129,0.2093,0.115952,28.238,-722.796776,-722.788913,-722.787969,-722.829969,8
135338,C=COc1cnns1,-3.926,76.25,-0.25042,-0.05264,0.19778,0.079719,25.794,-737.607894,-737.600618,-737.599673,-737.640593,8
135339,CC(=O)c1cnns1,2.4841,71.12,-0.26817,-0.09782,0.17035,0.079831,25.786,-737.651354,-737.643941,-737.642997,-737.684077,8
135340,CC(O)c1cnns1,-5.164,73.16,-0.25339,-0.04927,0.20412,0.103281,28.369,-738.829846,-738.821908,-738.820964,-738.863281,8
135341,CCOc1cnns1,-4.9515,75.71,-0.24531,-0.0396,0.20571,0.103253,27.767,-738.823571,-738.815657,-738.814712,-738.856977,8
135342,C=COc1cnsc1,1.3463,79.09,-0.22911,-0.03645,0.19266,0.092059,26.322,-721.581848,-721.574562,-721.573618,-721.614585,8
135343,CC(=O)c1cnsc1,-0.297,75.24,-0.25617,-0.06285,0.19332,0.092267,26.373,-721.6259,-721.618529,-721.617584,-721.658424,8
135344,CC(O)c1cnsc1,3.0494,76.62,-0.24851,-0.02696,0.22155,0.115637,28.985,-722.800398,-722.792465,-722.791521,-722.833735,8
135345,CCOc1cnsc1,-3.1708,77.84,-0.22584,-0.02341,0.20243,0.115814,28.126,-722.79597,-722.788174,-722.78723,-722.829055,8
135346,C=COc1cnsn1,-1.6917,74.73,-0.24349,-0.05779,0.1857,0.080612,25.045,-737.6396,-737.632551,-737.631607,-737.672107,8
135347,CC(=O)c1cnsn1,-0.1783,70.98,-0.26572,-0.08408,0.18164,0.080486,25.34,-737.679297,-737.67203,-737.671086,-737.711914,8
135348,CC(O)c1cnsn1,-2.8572,72.16,-0.26074,-0.05079,0.20995,0.103997,27.916,-738.856809,-738.849024,-738.84808,-738.890185,8
135349,CCOc1cnsn1,2.7677,73.81,-0.24292,-0.04846,0.19446,0.104395,26.829,-738.85298,-738.8454,-738.844455,-738.885944,8
135350,C=COc1cscn1,1.1182,80.23,-0.21436,-0.0318,0.18256,0.09218,26.43,-721.59457,-721.587209,-721.586265,-721.627481,8
135351,CC(=O)c1cscn1,2.1744,76.09,-0.24912,-0.05788,0.19124,0.092113,26.581,-721.626333,-721.618904,-721.61796,-721.659012,8
135352,CC(O)c1cscn1,0.4206,77.5,-0.24625,-0.02347,0.22278,0.115597,29.16,-722.805126,-722.797152,-722.796208,-722.838175,8
135353,CCOc1cscn1,-0.1968,78.69,-0.21465,-0.02271,0.19194,0.115792,28.235,-722.806174,-722.798283,-722.797339,-722.839606,8
135354,C=COc1csnn1,1.7978,75.35,-0.24211,-0.06192,0.18019,0.079701,25.645,-737.612927,-737.605756,-737.604812,-737.645483,8
135355,CC(=O)c1csnn1,0.2957,72.74,-0.25878,-0.07822,0.18056,0.079397,26.132,-737.648962,-737.641519,-737.640575,-737.681679,8
135356,CC(O)c1csnn1,1.8234,74.09,-0.25744,-0.05457,0.20287,0.102972,28.595,-738.829268,-738.82127,-738.820326,-738.862671,8
135357,CCOc1csnn1,2.7569,74.65,-0.24091,-0.05222,0.18869,0.103398,27.479,-738.826754,-738.819032,-738.818087,-738.859798,8
135358,C=COc1nccs1,-0.6356,80.44,-0.22202,-0.01777,0.20425,0.092295,26.444,-721.59633,-721.58895,-721.588005,-721.62925,8
135359,CC(=O)c1nccs1,-2.0395,77.34,-0.25849,-0.07727,0.18122,0.092144,24.482,-721.633488,-721.626781,-721.625836,-721.6652,8
135360,CC(O)c1nccs1,1.0766,77.23,-0.23616,-0.01689,0.21927,0.115628,29.207,-722.809554,-722.801508,-722.800563,-722.842857,8
135361,CCOc1nccs1,-0.5088,78.65,-0.22002,-0.00309,0.21693,0.11604,28.243,-722.810076,-722.8022,-722.801256,-722.843355,8
135362,C=COc1ncns1,-1.9916,75.71,-0.24605,-0.03631,0.20974,0.080942,25.094,-737.651519,-737.644372,-737.643428,-737.684158,8
135363,CC(=O)c1ncns1,0.5709,71.2,-0.27417,-0.097,0.17717,0.080489,23.345,-737.68363,-737.677049,-737.676104,-737.715405,8
135364,CC(O)c1ncns1,3.3045,72.41,-0.26762,-0.03754,0.23008,0.104049,28.006,-738.864985,-738.857063,-738.856119,-738.898392,8
135365,CCOc1ncns1,-3.1506,73.73,-0.25361,-0.02338,0.23023,0.104636,26.899,-738.862383,-738.854722,-738.853777,-738.895486,8
135366,C=COc1ncsn1,-0.9109,75.51,-0.23421,-0.04957,0.18464,0.080781,25.055,-737.6513,-737.6442,-737.643256,-737.683874,8
135367,CC(=O)c1ncsn1,-2.3251,71.21,-0.25788,-0.07673,0.18115,0.080373,25.415,-737.678871,-737.671617,-737.670673,-737.711516,8
135368,CC(O)c1ncsn1,0.3086,72.92,-0.26233,-0.04139,0.22094,0.103929,27.989,-738.859196,-738.851408,-738.850464,-738.892349,8
135369,CCOc1ncsn1,0.2231,74.07,-0.24259,-0.04081,0.20178,0.104468,26.847,-738.864214,-738.856589,-738.855645,-738.897327,8
135370,C=COc1nncs1,0.2855,76.29,-0.24403,-0.03458,0.20945,0.080092,25.535,-737.624446,-737.617174,-737.616229,-737.657483,8
135371,CC(=O)c1nncs1,-0.6636,72.04,-0.26803,-0.0891,0.17893,0.079495,23.815,-737.650866,-737.644158,-737.643214,-737.683165,8
135372,CC(O)c1nncs1,2.4979,72.94,-0.26203,-0.033,0.22903,0.103491,28.298,-738.839842,-738.831911,-738.830967,-738.873309,8
135373,CCOc1nncs1,2.6248,74.71,-0.24999,-0.0235,0.22649,0.103675,27.409,-738.833988,-738.82619,-738.825246,-738.867364,8
135374,CC(=O)CNC(N)=S,2.7279,79.97,-0.20162,-0.03371,0.16791,0.126317,33.19,-740.081143,-740.07145,-740.070506,-740.117644,8
135375,CC(O)CNC(N)=S,4.3615,82.84,-0.19693,0.00858,0.20551,0.150754,35.389,-741.25825,-741.24839,-741.247446,-741.294106,8
135376,CC(=O)CS(C)(=O)=O,1.5554,68.63,-0.26724,-0.04453,0.22271,0.122622,33.211,-780.9791,-780.969661,-780.968717,-781.013695,8
135377,CC(O)CS(C)(=O)=O,-1.5931,72.07,-0.2695,0.05087,0.32037,0.145864,35.983,-782.156325,-782.146096,-782.145152,-782.192114,8
135378,CCOCS(C)(=O)=O,3.8258,72.88,-0.27836,0.05376,0.33212,0.145987,34.761,-782.145791,-782.135628,-782.134684,-782.182131,8
135379,CC(=O)CS(N)(=O)=O,-2.858,64.42,-0.27417,-0.0497,0.22447,0.112218,32.324,-797.034254,-797.025196,-797.024252,-797.068463,8
135380,CC(O)CS(N)(=O)=O,3.9491,66.76,-0.27229,0.04653,0.31882,0.136015,34.841,-798.214402,-798.204859,-798.203915,-798.24857,8
135381,CCOCS(N)(=O)=O,-4.7726,68.59,-0.28218,0.0508,0.33298,0.135567,34.029,-798.200508,-798.19069,-798.189746,-798.236564,8
135382,CCON(C)C(N)=S,-0.0465,84.5,-0.19747,-0.00082,0.19665,0.14906,35.014,-741.192241,-741.182039,-741.181095,-741.228787,8
135383,CCONC(=S)NC,-0.9513,84.78,-0.20229,-0.00584,0.19645,0.149213,34.895,-741.190607,-741.180336,-741.179391,-741.226897,8
135384,CC(=O)NS(C)(=O)=O,-2.3892,65.07,-0.27692,-0.00948,0.26744,0.111714,32.559,-797.049665,-797.040298,-797.039353,-797.084346,8
135385,CCONS(C)(=O)=O,3.273,69.67,-0.27752,0.0515,0.32902,0.134364,34.253,-798.154424,-798.144515,-798.143571,-798.190377,8
135386,C=COS(=O)(=O)C=C,-0.7371,69.83,-0.26212,-0.04777,0.21435,0.100054,30.592,-779.737464,-779.72875,-779.727806,-779.771737,8
135387,C#CS(=O)(=O)OC=C,1.5356,66.65,-0.27229,-0.03561,0.23668,0.076463,29.539,-778.490103,-778.48164,-778.480696,-778.52404,8
135388,C=CS(=O)(=O)C(C)=O,0.088,69.3,-0.26015,-0.0575,0.20265,0.098958,31.704,-779.754415,-779.745085,-779.744141,-779.789327,8
135389,C#CS(=O)(=O)C(C)=O,0.3304,66.59,-0.27323,-0.08241,0.19082,0.075194,30.829,-778.504241,-778.49509,-778.494146,-778.539237,8
135390,C=CS(=O)(=O)C(C)O,-0.3943,70.93,-0.26979,-0.03992,0.22987,0.123243,33.589,-780.944689,-780.935285,-780.93434,-780.979125,8
135391,C#CS(=O)(=O)C(C)O,1.8108,67.29,-0.28339,-0.03226,0.25113,0.099399,32.876,-779.696016,-779.686747,-779.685803,-779.730068,8
135392,C=CS(=O)(=O)OCC,-1.4391,70.14,-0.29701,-0.03953,0.25748,0.123903,32.32,-780.9517,-780.942451,-780.941507,-780.986654,8
135393,C#CS(=O)(=O)OCC,-1.2457,67.82,-0.2958,-0.02671,0.26909,0.099952,31.389,-779.703473,-779.69421,-779.693266,-779.740107,8
135394,CCOS(=O)(=O)CC,0.5728,70.82,-0.28515,0.06297,0.34812,0.147323,34.315,-782.170177,-782.160348,-782.159403,-782.205934,8
135395,CCOS(=O)(=O)CN,1.3601,68.86,-0.25828,0.05442,0.3127,0.136648,33.789,-798.213549,-798.203751,-798.202807,-798.249734,8
135396,CCOS(=O)(=O)NC,-0.1055,67.18,-0.27333,0.05835,0.33168,0.135959,33.85,-798.213457,-798.203518,-798.202574,-798.249695,8
135397,C=CS(=O)(=O)C1CC1,2.4486,73.59,-0.2806,-0.04082,0.23978,0.124887,31.018,-743.787649,-743.779161,-743.778217,-743.82135,8
135398,CCS(=O)(=O)C1CC1,-0.1301,74.93,-0.2772,0.05911,0.33631,0.148484,32.916,-745.011589,-745.002574,-745.001629,-745.045637,8
135399,C=CS(=O)(=O)C1CN1,-0.2724,71.48,-0.2665,-0.03912,0.22738,0.113503,30.129,-759.825778,-759.8174,-759.816456,-759.859281,8
135400,CCS(=O)(=O)C1CN1,-0.7812,71.59,-0.2658,0.04378,0.30958,0.137022,32.111,-761.047484,-761.038549,-761.037605,-761.081557,8
135401,C=CS(=O)(=O)C1CO1,-1.0697,67.82,-0.28204,-0.04928,0.23276,0.100703,29.335,-779.704444,-779.696158,-779.695213,-779.737946,8
135402,CCS(=O)(=O)C1CO1,1.6561,67.91,-0.27796,0.03197,0.30993,0.124046,31.388,-780.92208,-780.913193,-780.912249,-780.956199,8
135403,C#CCS(=O)(=O)C=C,-2.3594,72.54,-0.27256,-0.04178,0.23078,0.099448,31.773,-742.568015,-742.559077,-742.558133,-742.602188,8
135404,CC=CS(=O)(=O)CC,-2.1741,79.2,-0.27553,-0.02603,0.2495,0.14689,34.75,-745.025324,-745.015514,-745.01457,-745.060255,8
135405,C=C(C)S(=O)(=O)CC,0.6256,77.0,-0.27762,-0.02556,0.25206,0.146732,34.994,-745.02434,-745.014543,-745.013599,-745.059228,8
135406,CCS(=O)(=O)C(C)C,-0.3413,78.37,-0.27232,0.05459,0.32691,0.170194,37.027,-746.234368,-746.224054,-746.223109,-746.269642,8
135407,CC#CS(=O)(=O)CC,2.9067,77.73,-0.27714,-0.01184,0.2653,0.123364,31.628,-743.788282,-743.779216,-743.778272,-743.822759,8
135408,C=CCS(=O)(=O)CC,1.0685,77.99,-0.26097,-0.01411,0.24686,0.146972,34.459,-745.019006,-745.009238,-745.008294,-745.054634,8
135409,C#CCS(=O)(=O)CC,1.6444,74.53,-0.27112,0.00897,0.28009,0.122955,33.74,-743.787314,-743.77777,-743.776826,-743.822164,8
135410,C=CS(=O)(=O)CC#N,-4.9129,69.38,-0.3078,-0.06302,0.24478,0.089169,29.691,-758.668457,-758.659884,-758.658939,-758.702515,8
135411,CCS(=O)(=O)C=CN,-4.1436,76.51,-0.23557,0.00044,0.23601,0.136554,34.647,-761.082002,-761.072409,-761.071465,-761.116463,8
135412,CCS(=O)(=O)CC#N,-1.3305,69.05,-0.30134,-0.01397,0.28737,0.112525,31.765,-759.890743,-759.88159,-759.880645,-759.925419,8
135413,C=CS(=O)(=O)CC=O,1.2883,68.04,-0.2721,-0.05504,0.21706,0.099466,30.593,-779.743414,-779.734527,-779.733583,-779.778011,8
135414,CCS(=O)(=O)C(C)=O,-0.078,69.75,-0.25783,-0.05821,0.19962,0.122326,33.749,-780.974301,-780.964369,-780.963425,-781.009823,8
135415,CCS(=O)(=O)C(C)O,0.14,71.92,-0.26653,0.04899,0.31552,0.146704,35.557,-782.164433,-782.154409,-782.153464,-782.199593,8
135416,CCS(=O)(=O)CC=O,-3.3943,69.52,-0.26942,-0.04777,0.22165,0.122795,32.642,-780.962254,-780.9527,-780.951756,-780.997847,8
135417,CCS(=O)(=O)CCO,2.8614,71.47,-0.2703,0.04725,0.31755,0.147874,34.263,-782.158414,-782.148856,-782.147911,-782.193351,8
135418,CCS(=O)(=O)CNC,0.2407,75.9,-0.22645,0.04825,0.2747,0.159261,35.962,-762.268923,-762.258699,-762.257754,-762.305024,8
135419,CCS(=O)(=O)C(=N)N,0.4446,69.44,-0.26425,-0.01988,0.24437,0.125138,33.489,-777.144825,-777.135505,-777.134561,-777.179154,8
135420,CCS(=O)(=O)C=NO,1.615,69.21,-0.28633,-0.05111,0.23522,0.111438,32.501,-796.95747,-796.94812,-796.947176,-796.992366,8
135421,CCS(=O)(=O)C(N)=O,1.1084,66.24,-0.25949,-0.02003,0.23946,0.112664,32.833,-797.045833,-797.036497,-797.035552,-797.080378,8
135422,CCS(=O)(=O)COC,-1.5393,71.75,-0.25593,0.04969,0.30562,0.146941,34.608,-782.144213,-782.134283,-782.133339,-782.179425,8
135423,C=CS(=O)(=O)N1CC1,1.5734,70.73,-0.28249,-0.04433,0.23816,0.113425,29.931,-759.830048,-759.821787,-759.820843,-759.863301,8
135424,CCS(=O)(=O)N1CC1,0.3457,71.67,-0.27272,0.06872,0.34144,0.136883,31.885,-761.054592,-761.045721,-761.044777,-761.088645,8
135425,CCS(=O)(=O)N(C)C,0.5353,74.27,-0.25242,0.05996,0.31238,0.159129,35.839,-762.275062,-762.26483,-762.263886,-762.310386,8
135426,C=CNS(=O)(=O)CC,0.5212,75.0,-0.23225,0.02173,0.25398,0.135777,34.143,-761.077376,-761.067736,-761.066792,-761.112703,8
135427,C=CS(=O)(=O)NC=N,-2.7289,67.69,-0.26643,-0.03616,0.23027,0.101435,30.85,-775.918745,-775.909953,-775.909009,-775.952694,8
135428,CCS(=O)(=O)N(C)N,-0.9441,71.19,-0.25069,0.04497,0.29566,0.147844,35.656,-778.295927,-778.285759,-778.284815,-778.331241,8
135429,CCS(=O)(=O)NC=N,-1.8634,69.03,-0.26934,5e-05,0.26939,0.12513,32.725,-777.139872,-777.13062,-777.129675,-777.174046,8
135430,C=CS(=O)(=O)NC=O,0.0998,64.5,-0.28534,-0.04652,0.23882,0.089177,29.661,-795.81953,-795.811027,-795.810083,-795.853047,8
135431,CCS(=O)(=O)N(C)O,0.0079,68.34,-0.25578,0.04868,0.30446,0.134783,35.048,-798.158599,-798.148797,-798.147853,-798.19307,8
135432,CCS(=O)(=O)NC=O,0.5023,65.21,-0.2828,-0.01569,0.26711,0.112641,31.637,-797.037099,-797.027989,-797.027045,-797.071491,8
135433,C=CS(=O)(=O)NN=C,2.2681,72.4,-0.26095,-0.03943,0.22152,0.100122,31.013,-775.881842,-775.873046,-775.872102,-775.915905,8
135434,C=NNS(=O)(=O)CC,-1.7596,73.27,-0.26202,-0.02035,0.24167,0.123654,32.841,-777.101574,-777.092223,-777.091279,-777.136304,8
135435,CCS(=O)(=O)NNC,0.5725,71.52,-0.2474,0.05327,0.30067,0.147943,35.326,-778.293732,-778.283733,-778.282789,-778.328968,8
135436,CCS(=O)(=O)NOC,-1.8897,69.42,-0.2782,0.04971,0.32791,0.13476,34.137,-798.150172,-798.140231,-798.139287,-798.185923,8
135437,C=COS(=O)(=O)CC,-1.5888,69.2,-0.25415,0.01593,0.27008,0.123252,32.691,-780.953274,-780.943787,-780.942843,-780.989004,8
135438,[CH2][N]OS(=O)(=O)C=C,0.0467,68.6,-0.28631,-0.04737,0.23894,0.08744,29.918,-795.746616,-795.737929,-795.736984,-795.780842,8
135439,[CH2][N]OS(=O)(=O)CC,1.6709,69.06,-0.29884,-0.03467,0.26417,0.111199,31.809,-796.969346,-796.960174,-796.95923,-797.003917,8
135440,Clc1cc2n(c1)CC2,-3.9695,77.82,-0.20565,0.03956,0.24521,0.107065,24.926,-747.047307,-747.040496,-747.039552,-747.079607,8
135441,Clc1ccccc1Cl,-2.6704,83.43,-0.25065,-0.02437,0.22628,0.081259,24.767,-1151.376158,-1151.369511,-1151.368567,-1151.408042,8
135442,Clc1cccc(Cl)c1,0.0,84.53,-0.25364,-0.02696,0.22668,0.081234,24.851,-1151.380003,-1151.373336,-1151.372392,-1151.412009,8
135443,Clc1ccc(Cl)cc1,0.0,85.03,-0.24691,-0.0277,0.21921,0.081238,24.841,-1151.380118,-1151.373434,-1151.37249,-1151.4108,8
135444,O=c1[nH]cccc1Cl,4.6897,72.89,-0.22281,-0.05036,0.17245,0.084135,24.061,-783.053793,-783.047391,-783.046447,-783.084932,8
135445,Clc1ccn2c1CC2,3.6937,76.96,-0.20661,0.04033,0.24694,0.107161,24.856,-747.04641,-747.039645,-747.038701,-747.078556,8
135446,C=Nn1ccc(Cl)c1,2.0366,80.19,-0.22484,-0.04209,0.18275,0.093683,25.996,-763.099803,-763.092743,-763.091799,-763.131866,8
135447,C=Cn1ccc(Cl)c1,2.6542,82.44,-0.21952,-0.01771,0.20181,0.105783,26.984,-747.075347,-747.068037,-747.067093,-747.107887,8
135448,[NH][CH]n1ccc(Cl)c1,-2.8861,77.83,-0.22619,-0.0313,0.19489,0.095094,25.5,-763.139053,-763.132134,-763.131189,-763.170903,8
135449,O=Cn1ccc(Cl)c1,-0.3275,72.51,-0.23831,-0.04925,0.18906,0.082644,24.526,-783.036015,-783.029232,-783.028288,-783.067738,8
135450,C=Cc1[nH]ccc1Cl,-1.9796,82.81,-0.19975,-0.01736,0.18239,0.106285,27.306,-747.082821,-747.075473,-747.074529,-747.115048,8
135451,C#Cc1[nH]ccc1Cl,2.8372,79.33,-0.20959,-0.01178,0.19781,0.082193,26.634,-745.852536,-745.845397,-745.844452,-745.884372,8
135452,N#Cc1[nH]ccc1Cl,2.1505,72.87,-0.24054,-0.03521,0.20533,0.072161,24.243,-761.956086,-761.949391,-761.948446,-761.987709,8
135453,C=Cc1occc1Cl,-1.1042,78.63,-0.21373,-0.03392,0.17981,0.093681,25.873,-766.950194,-766.943121,-766.942177,-766.982242,8
135454,C#Cc1occc1Cl,-0.603,75.5,-0.22421,-0.03252,0.19169,0.069559,25.159,-765.716052,-765.709196,-765.708251,-765.747748,8
135455,[NH]C1=CC(Cl)C=CO1,-0.3603,74.78,-0.22493,-0.0591,0.16583,0.082838,24.482,-783.015213,-783.008664,-783.007719,-783.046614,8
135456,C=Cc1sccc1Cl,-1.1915,93.3,-0.22092,-0.04552,0.1754,0.09043,27.717,-1089.932234,-1089.924633,-1089.923689,-1089.965362,8
135457,C#Cc1sccc1Cl,1.4101,90.44,-0.22919,-0.04814,0.18105,0.06627,27.057,-1088.702506,-1088.695149,-1088.694205,-1088.735016,8
135458,Clc1cncc(Cl)c1,0.0,80.77,-0.2651,-0.05102,0.21408,0.069567,23.767,-1167.424535,-1167.417994,-1167.417049,-1167.45585,8
135459,[NH]C1=NC=C(Cl)CO1,2.4697,70.11,-0.2423,-0.08313,0.15917,0.070803,23.596,-799.057192,-799.050667,-799.049723,-799.088935,8
135460,O=c1ncc(Cl)c[nH]1,3.2452,68.37,-0.24302,-0.07393,0.16909,0.072122,23.188,-799.100581,-799.094222,-799.093278,-799.131911,8
135461,C#Cc1cc(Cl)c[nH]1,2.0493,81.1,-0.21191,-0.01298,0.19893,0.082167,26.668,-745.852869,-745.845715,-745.844771,-745.884694,8
135462,C=Cc1c[nH]cc1Cl,-3.5607,80.5,-0.20777,0.00035,0.20812,0.106339,27.383,-747.07975,-747.072396,-747.071451,-747.112006,8
135463,C#Cc1c[nH]cc1Cl,2.7959,76.86,-0.21754,0.00476,0.2223,0.082217,26.74,-745.850403,-745.843265,-745.84232,-745.882218,8
135464,N#Cc1cc(Cl)c[nH]1,1.8212,74.21,-0.241,-0.03675,0.20425,0.072121,24.289,-761.956675,-761.949959,-761.949014,-761.988295,8
135465,N#Cc1c[nH]cc1Cl,6.2399,70.8,-0.24348,-0.01821,0.22527,0.072248,24.291,-761.956413,-761.94973,-761.948786,-761.98801,8
135466,O=c1cc[nH]cc1Cl,5.2391,71.91,-0.22535,-0.02459,0.20076,0.084027,24.514,-783.038082,-783.031535,-783.030591,-783.069338,8
135467,C=Cc1cc(Cl)c[nH]1,2.2163,85.18,-0.20135,-0.02113,0.18022,0.105969,27.458,-747.083707,-747.076254,-747.07531,-747.116256,8
135468,O=c1nc[nH]cc1Cl,4.0563,67.56,-0.24484,-0.04151,0.20333,0.072176,23.431,-799.092766,-799.086341,-799.085397,-799.124115,8
135469,C#Cc1n[nH]cc1Cl,-2.609,72.6,-0.2395,-0.01752,0.22198,0.070887,25.147,-761.887764,-761.880914,-761.879969,-761.919429,8
135470,N#Cc1n[nH]cc1Cl,-6.3879,66.68,-0.26902,-0.04209,0.22693,0.060689,22.902,-777.990705,-777.984261,-777.983316,-778.022169,8
135471,Clc1cnn2c1CC2,2.518,72.61,-0.23372,0.01818,0.2519,0.095954,23.455,-763.084583,-763.078109,-763.077164,-763.116224,8
135472,Clc1cnncc1Cl,0.0,75.33,-0.25547,-0.07205,0.18342,0.057087,22.927,-1183.435976,-1183.429531,-1183.428587,-1183.467201,8
135473,C=Cn1cc(Cl)cn1,-1.4665,78.83,-0.23519,-0.0327,0.20249,0.09446,25.507,-763.117333,-763.110289,-763.109344,-763.149563,8
135474,O=Cn1cc(Cl)cn1,0.5837,68.72,-0.26476,-0.06343,0.20133,0.07123,23.14,-799.076599,-799.070056,-799.069111,-799.108219,8
135475,C=Cc1[nH]ncc1Cl,-0.9028,76.96,-0.22797,-0.03632,0.19165,0.095062,25.819,-763.122403,-763.115274,-763.11433,-763.1546,8
135476,O=c1cc(Cl)cn[nH]1,1.5877,68.83,-0.25361,-0.07737,0.17624,0.072054,23.182,-799.08056,-799.074257,-799.073312,-799.111743,8
135477,C=Cc1oncc1Cl,1.9076,73.38,-0.24305,-0.05796,0.18509,0.081774,24.784,-782.972061,-782.96511,-782.964166,-783.00418,8
135478,C#Cc1oncc1Cl,-1.8159,70.93,-0.25353,-0.05992,0.19361,0.057669,23.995,-781.735885,-781.7292,-781.728256,-781.767539,8
135479,[NH]C1=C[C](Cl)C=NO1,-1.7873,70.83,-0.25162,-0.08915,0.16247,0.070173,23.862,-799.019973,-799.013425,-799.012481,-799.051501,8
135480,C=Cc1sncc1Cl,1.308,87.9,-0.24539,-0.06524,0.18015,0.078913,26.457,-1105.982055,-1105.974636,-1105.973691,-1106.015133,8
135481,C#Cc1sncc1Cl,-1.0351,85.56,-0.25341,-0.0693,0.18411,0.054745,25.768,-1104.751164,-1104.744006,-1104.743062,-1104.783606,8
135482,C#Cc1cc(Cl)co1,-0.8962,77.18,-0.22759,-0.03398,0.19361,0.069514,25.204,-765.71599,-765.709113,-765.708169,-765.747673,8
135483,C=Cc1cocc1Cl,-0.6257,75.46,-0.22589,-0.01861,0.20728,0.09382,25.898,-766.944623,-766.93753,-766.936586,-766.97682,8
135484,C#Cc1cocc1Cl,1.0618,71.98,-0.23569,-0.01951,0.21618,0.069686,25.226,-765.713783,-765.706924,-765.70598,-765.745492,8
135485,C=Cc1cc(Cl)co1,-1.175,81.12,-0.21686,-0.03658,0.18028,0.093649,25.889,-766.952072,-766.944994,-766.94405,-766.984085,8
135486,[NH]C1=C(Cl)COC=N1,-2.6759,68.02,-0.24728,-0.04302,0.20426,0.071805,23.134,-799.061218,-799.054868,-799.053924,-799.092525,8
135487,C=Cc1nocc1Cl,-0.8138,71.83,-0.25809,-0.05089,0.2072,0.081618,24.893,-782.968522,-782.961485,-782.96054,-783.001119,8
135488,C#Cc1nocc1Cl,0.355,68.17,-0.26861,-0.05006,0.21855,0.057651,24.057,-781.732741,-781.726067,-781.725123,-781.764366,8
135489,C#Cc1cc(Cl)cs1,-0.9422,92.06,-0.23188,-0.04992,0.18196,0.066225,27.124,-1088.703026,-1088.695666,-1088.694722,-1088.735578,8
135490,C=Cc1cscc1Cl,-0.8492,92.22,-0.22855,-0.03279,0.19576,0.090502,27.669,-1089.93044,-1089.922909,-1089.921965,-1089.963484,8
135491,C#Cc1cscc1Cl,-0.9291,88.72,-0.23827,-0.03828,0.19999,0.066251,27.068,-1088.701265,-1088.693944,-1088.693,-1088.733747,8
135492,C=Cc1cc(Cl)cs1,1.3275,95.18,-0.22275,-0.04904,0.17371,0.090176,27.855,-1089.934062,-1089.926391,-1089.925446,-1089.967439,8
135493,C=Cc1nscc1Cl,-0.4307,88.1,-0.24067,-0.05749,0.18318,0.078664,26.53,-1105.984292,-1105.976927,-1105.975983,-1106.017204,8
135494,C#Cc1nscc1Cl,-0.3435,84.65,-0.25126,-0.0592,0.19206,0.054537,25.807,-1104.748351,-1104.741244,-1104.7403,-1104.78071,8
135495,CN1C(=S)NC2CC21,-5.4145,83.23,-0.2017,0.00511,0.20681,0.129878,28.413,-702.910553,-702.902857,-702.901912,-702.943146,8
135496,CN1CC1S(C)(=O)=O,-0.2672,72.29,-0.24339,0.04126,0.28465,0.135702,32.841,-761.0382,-761.02908,-761.028136,-761.072179,8
135497,CN1CC1S(N)(=O)=O,0.9913,68.63,-0.2519,0.05824,0.31014,0.125015,32.186,-777.097357,-777.088456,-777.087512,-777.131138,8
135498,CN1CC1S(=O)(=O)O,5.84,64.38,-0.27974,0.04743,0.32717,0.113188,30.477,-796.984863,-796.976488,-796.975544,-797.018104,8
135499,CN1CC2CN2C1=S,4.39,84.11,-0.20502,-0.02137,0.18365,0.129762,27.451,-702.89329,-702.885756,-702.884812,-702.92578,8
135500,CN1Cc2cscc21,-2.5256,85.64,-0.17973,0.00809,0.18782,0.116084,23.846,-685.611831,-685.605734,-685.60479,-685.642414,8
135501,CN1Cc2csnc21,2.6567,81.15,-0.19799,-0.00977,0.18822,0.104809,22.563,-701.669098,-701.663213,-701.662269,-701.699552,8
135502,CN1Cc2nscc21,-2.8197,80.16,-0.21145,-0.0255,0.18595,0.105146,26.3,-701.664855,-701.657849,-701.656905,-701.696346,8
135503,Cn1ccc(Cl)c1N,-3.8048,75.78,-0.166,0.058,0.224,0.116035,29.263,-764.330525,-764.322185,-764.32124,-764.363987,8
135504,Cn1ccc(Cl)c1O,-5.139,72.19,-0.18829,0.04202,0.23031,0.104278,27.054,-784.205553,-784.197942,-784.196997,-784.238221,8
135505,Cn1cc(Cl)cc1N,-3.6738,76.92,-0.19335,0.0389,0.23225,0.117594,29.608,-764.334003,-764.325781,-764.324836,-764.367081,8
135506,Cn1cc(Cl)cc1O,-4.404,72.43,-0.19132,0.04079,0.23211,0.104093,27.177,-784.207593,-784.199913,-784.198969,-784.240668,8
135507,Cn1cc(Cl)c(Cl)c1,4.8105,80.65,-0.22118,0.01792,0.2391,0.091334,25.71,-1168.596137,-1168.588987,-1168.588043,-1168.628738,8
135508,Cn1cc(Cl)c(=O)[nH]1,5.0922,71.03,-0.21971,-0.02646,0.19325,0.094096,26.608,-800.250018,-800.242658,-800.241714,-800.282193,8
135509,CN1C=CCNC1=S,4.5154,87.12,-0.20311,-0.02131,0.1818,0.130443,26.642,-702.930274,-702.923064,-702.922119,-702.962513,8
135510,C=C1CNC(=S)N1C,4.18,89.25,-0.20879,-0.01665,0.19214,0.128709,25.999,-702.935722,-702.928841,-702.927897,-702.967398,8
135511,CN1CC=CNC1=S,-4.6012,86.53,-0.20337,-0.02023,0.18314,0.130239,26.808,-702.931091,-702.923812,-702.922868,-702.963527,8
135512,C=C1CN(C)C(=S)N1,-3.6403,90.44,-0.20872,-0.01596,0.19276,0.128841,27.845,-702.936327,-702.928702,-702.927757,-702.969032,8
135513,CN1CCCNC1=S,-5.8331,87.94,-0.19265,0.0108,0.20345,0.154396,30.12,-704.133135,-704.124822,-704.123878,-704.166731,8
135514,CN1C=CC([N]O)=[SH]1,2.7066,81.73,-0.18128,-0.0173,0.16398,0.103177,29.573,-738.781151,-738.772904,-738.771959,-738.814149,8
135515,CN1C=CCS1(=O)=O,-3.9078,68.91,-0.22482,0.00523,0.23005,0.114773,29.051,-759.877447,-759.869516,-759.868572,-759.910116,8
135516,CN1CC=CS1(=O)=O,4.9805,68.78,-0.24733,-0.02984,0.21749,0.114992,28.696,-759.870313,-759.862462,-759.861518,-759.902882,8
135517,CN1CCCS1(=O)=O,4.3022,70.22,-0.24949,0.05724,0.30673,0.139283,30.053,-761.082772,-761.074615,-761.07367,-761.11584,8
135518,CN1CCN(C)C1=S,0.0008,88.54,-0.19956,0.00656,0.20612,0.152672,30.853,-704.132098,-704.123235,-704.12229,-704.166077,8
135519,Cn1cc(N)c(Cl)c1,3.0209,77.28,-0.18459,0.03595,0.22054,0.117441,29.939,-764.331482,-764.323124,-764.322179,-764.364813,8
135520,Cn1cc(N)c(=O)s1,-2.8756,78.39,-0.19491,-0.02814,0.16677,0.104304,29.611,-738.854054,-738.845834,-738.84489,-738.886893,8
135521,CN1CCN(O)C1=S,-4.1992,81.62,-0.2198,-0.01028,0.20952,0.128538,29.636,-740.011417,-740.003163,-740.002219,-740.044388,8
135522,CN1CC(N)S1(=O)=O,-0.721,68.22,-0.24925,0.04931,0.29856,0.126241,31.518,-777.111508,-777.102669,-777.101725,-777.145273,8
135523,CN1CCNS1(=O)=O,-4.3763,65.93,-0.25645,0.05439,0.31084,0.128215,29.236,-777.126777,-777.118804,-777.11786,-777.1596,8
135524,Cn1cc(N)sc1=O,2.1377,76.34,-0.1915,0.00939,0.20089,0.104493,29.73,-738.878399,-738.870125,-738.869181,-738.911351,8
135525,Cn1cc(O)c(Cl)c1,2.7377,72.83,-0.19791,0.03033,0.22824,0.104844,26.83,-784.209332,-784.202057,-784.201112,-784.241287,8
135526,CN1CC(=O)NC1=S,-0.7701,78.45,-0.22328,-0.03953,0.18375,0.106017,25.283,-738.904342,-738.897317,-738.896373,-738.936379,8
135527,CN1CCONC1=S,-4.5054,81.97,-0.20635,-0.01053,0.19582,0.129513,28.853,-740.000751,-739.992743,-739.991799,-740.033957,8
135528,CN1CC(O)S1(=O)=O,-1.2026,64.87,-0.25285,0.0287,0.28155,0.113975,30.305,-796.990239,-796.981747,-796.980803,-797.023456,8
135529,CN1CCOS1(=O)=O,-5.3357,61.63,-0.27435,0.04364,0.31799,0.115838,28.144,-797.008342,-797.000625,-796.999681,-797.040832,8
135530,CN1C=C(O)[SH]=C1[NH],1.1691,76.32,-0.17967,0.00382,0.18349,0.103274,28.227,-738.843825,-738.836085,-738.83514,-738.876211,8
135531,CN1C=C[SH]=C1[N]O,2.4167,77.22,-0.17619,0.01846,0.19465,0.103287,29.732,-738.803272,-738.794841,-738.793896,-738.836674,8
135532,CN1CCS(=O)(=O)C1,4.711,71.81,-0.24415,0.04364,0.28779,0.138571,30.112,-761.071056,-761.062996,-761.062052,-761.103951,8
135533,CN1CCS(=O)(=O)N1,4.5313,68.29,-0.24815,0.04021,0.28836,0.127114,29.259,-777.095524,-777.087783,-777.086838,-777.127763,8
135534,CN1[CH][N]CS1(=O)=O,-2.924,65.3,-0.25497,-0.00827,0.2467,0.103393,27.885,-775.937845,-775.929882,-775.928937,-775.970956,8
135535,CN1[C](N)C=[SH]C1=O,4.958,74.76,-0.19321,0.01915,0.21236,0.104932,29.359,-738.883674,-738.875679,-738.874735,-738.916128,8
135536,CN1C(=O)CNC1=S,1.6104,78.19,-0.22336,-0.04031,0.18305,0.10606,27.565,-738.907387,-738.899456,-738.898512,-738.940605,8
135537,CN1C(O)=C[SH]=C1[NH],2.6938,75.46,-0.18311,0.01291,0.19602,0.104048,29.797,-738.854703,-738.846424,-738.84548,-738.888223,8
135538,CN1C=NS(=O)(=O)C1,-7.3411,66.59,-0.25439,-0.01784,0.23655,0.103965,27.518,-775.943781,-775.93602,-775.935076,-775.976703,8
135539,CN1[N][CH]CS1(=O)=O,1.8227,65.89,-0.25023,-0.02972,0.22051,0.102764,28.122,-775.911078,-775.903393,-775.902449,-775.943298,8
135540,CN1NCCS1(=O)=O,-3.4313,67.52,-0.24417,0.0468,0.29097,0.127672,29.462,-777.098718,-777.090795,-777.089851,-777.131162,8
135541,Cn1[nH]cc(Cl)c1=O,-4.0217,69.76,-0.20213,-0.00471,0.19742,0.092842,25.724,-800.247458,-800.239931,-800.238987,-800.280816,8
135542,CN1OCC(Cl)=C1[NH],3.3535,70.53,-0.20958,-0.01564,0.19394,0.092309,25.204,-800.197157,-800.190003,-800.189058,-800.22994,8
135543,CN1OCCNC1=S,5.1498,81.81,-0.20066,9e-05,0.20075,0.129194,29.27,-740.004266,-739.996035,-739.99509,-740.037757,8
135544,CN1OCCS1(=O)=O,3.6093,63.81,-0.26868,0.02899,0.29767,0.114055,29.087,-796.951821,-796.94397,-796.943026,-796.984348,8
135545,CN1[SH]=CC=C1[N]O,-1.4722,79.04,-0.17251,-0.02156,0.15095,0.102717,27.703,-738.782372,-738.774546,-738.773602,-738.815508,8
135546,CN1[SH]=CC(Cl)=C1[NH],-3.536,85.69,-0.20328,-0.03208,0.1712,0.089534,26.786,-1123.212436,-1123.204915,-1123.203971,-1123.245726,8
135547,CN1[SH]=C[C](N)C1=O,0.5278,76.12,-0.18665,-0.01063,0.17602,0.103678,28.379,-738.866566,-738.858691,-738.857747,-738.899106,8
135548,CN1[SH]=CC(O)=C1[NH],-1.314,76.97,-0.18621,-0.02054,0.16567,0.103494,27.624,-738.825848,-738.818339,-738.817395,-738.858129,8
135549,CN1[SH]=C(N)[CH]C1=O,3.8473,76.85,-0.20961,-0.02428,0.18533,0.104109,29.783,-738.865675,-738.857332,-738.856388,-738.899058,8
135550,Cn1sc(=O)cc1N,6.5873,77.75,-0.20591,-0.01306,0.19285,0.104276,29.941,-738.863968,-738.855595,-738.854651,-738.897393,8
135551,CN1[SH]=C(O)C=C1[NH],1.1481,76.95,-0.19207,-0.02689,0.16518,0.103347,27.685,-738.829539,-738.821944,-738.821,-738.86213,8
135552,CN(C(N)=S)C1CC1,2.172,86.02,-0.19342,0.00456,0.19798,0.151559,33.028,-704.094577,-704.085538,-704.084594,-704.128796,8
135554,CNc1cc(C)cs1,-0.9154,88.3,-0.18024,0.01955,0.19979,0.138806,32.072,-686.869586,-686.860759,-686.859815,-686.903377,8
135555,CNc1cc(Cl)c[nH]1,-4.5021,77.03,-0.16859,0.05329,0.22188,0.116396,28.662,-764.327013,-764.318879,-764.317934,-764.360441,8
135556,CNc1cc(Cl)co1,-3.5283,73.48,-0.18317,0.0318,0.21497,0.104259,26.846,-784.200472,-784.192869,-784.191925,-784.233273,8
135557,CNc1cc(Cl)cs1,3.5701,89.15,-0.18963,0.00416,0.19379,0.101137,28.635,-1107.182628,-1107.174579,-1107.173634,-1107.216218,8
135558,CN=c1cc(C)[nH]s1,3.0201,88.47,-0.19851,-0.01476,0.18375,0.126387,31.297,-702.90938,-702.900619,-702.899675,-702.943135,8
135559,CNc1ccc(N)s1,0.3566,85.37,-0.16799,0.018,0.18599,0.128292,31.553,-702.911943,-702.90341,-702.902466,-702.945049,8
135560,CNc1ccc(O)s1,-1.8613,80.62,-0.16249,0.00048,0.16297,0.114075,27.902,-722.78606,-722.778244,-722.7773,-722.819041,8
135561,CNc1cc(C)sn1,-1.2527,83.7,-0.19369,-0.00726,0.18643,0.126918,29.227,-702.93251,-702.924271,-702.923327,-702.966123,8
135562,CNc1cc(N)cs1,-0.8064,84.37,-0.17144,0.02163,0.19307,0.128323,31.858,-702.916608,-702.908089,-702.907144,-702.949645,8
135563,CNc1cc(O)cs1,1.21,80.21,-0.17357,0.02262,0.19619,0.114874,29.573,-722.794726,-722.786641,-722.785697,-722.82755,8
135564,CNC1=[SH]NC(=O)[CH]1,4.7988,77.19,-0.20899,-0.02654,0.18245,0.102909,26.418,-738.861704,-738.854259,-738.853315,-738.894191,8
135565,CNc1cc(O)sn1,0.692,75.97,-0.19525,-0.00062,0.19463,0.103732,27.965,-738.854659,-738.846961,-738.846017,-738.887014,8
135566,CNc1cc(=O)s[nH]1,-7.0254,78.53,-0.21592,-0.01178,0.20414,0.104299,29.654,-738.862689,-738.854346,-738.853402,-738.896169,8
135567,CNC1CCS1(=O)=O,3.0836,72.6,-0.23643,0.04929,0.28572,0.137894,31.401,-761.061446,-761.052763,-761.051819,-761.095263,8
135568,CNc1ccsc1C,2.1063,86.28,-0.17312,0.01086,0.18398,0.13808,28.594,-686.863837,-686.85598,-686.855036,-686.89732,8
135569,CNc1ccsc1N,0.6679,84.04,-0.18116,0.00271,0.18387,0.128687,31.075,-702.914851,-702.906402,-702.905458,-702.948047,8
135570,CNc1ccsc1O,0.7374,79.02,-0.16264,0.0116,0.17424,0.114046,27.953,-722.783184,-722.775304,-722.77436,-722.816536,8
135571,CN=c1ccsn1C,-1.5463,87.0,-0.1846,-0.02644,0.15816,0.126253,28.56,-702.894376,-702.886162,-702.885217,-702.928848,8
135572,CN=c1ccsn1O,0.157,80.53,-0.20349,-0.04077,0.16272,0.102487,28.995,-738.771904,-738.763847,-738.762903,-738.805024,8
135573,CNc1cnc(C)s1,2.7535,85.59,-0.1822,0.00618,0.18838,0.126329,29.719,-702.92708,-702.918567,-702.917623,-702.960771,8
135574,CNC1=[SH]C(=O)N[CH]1,4.8964,76.42,-0.18097,0.0041,0.18507,0.103686,28.359,-738.873117,-738.865123,-738.864179,-738.906106,8
135575,CNc1c[nH]cc1Cl,-1.9525,75.74,-0.16742,0.04364,0.21106,0.116653,26.531,-764.319545,-764.3124,-764.311456,-764.3513,8
135576,CNC1=[SH]C(=O)N[CH]1,3.5744,76.39,-0.19241,0.01339,0.2058,0.104744,29.227,-738.871991,-738.863896,-738.862952,-738.905121,8
135577,CNc1c[nH]sc1=O,0.0716,77.27,-0.19713,-0.03022,0.16691,0.10486,28.821,-738.846219,-738.838332,-738.837387,-738.878828,8
135578,CNC1CNS1(=O)=O,2.3387,67.88,-0.24047,0.04652,0.28699,0.126695,30.642,-777.104769,-777.096273,-777.095329,-777.138287,8
135579,CNc1cnsc1C,-2.6642,82.58,-0.19841,-0.01593,0.18248,0.127718,30.417,-702.92097,-702.912416,-702.911472,-702.954672,8
135580,CNc1cnsc1O,-2.7176,74.82,-0.1804,-0.00669,0.17371,0.102731,26.495,-738.836822,-738.829215,-738.828271,-738.869891,8
135581,CNc1cocc1Cl,1.6319,71.67,-0.19106,0.01894,0.21,0.104585,26.647,-784.194025,-784.186529,-784.185584,-784.22661,8
135582,CNC1COS1(=O)=O,-4.6714,64.72,-0.24685,0.01879,0.26564,0.114817,29.673,-796.99592,-796.987482,-796.986538,-797.029691,8
135583,CNc1cscc1Cl,0.1187,87.24,-0.21177,-0.01434,0.19743,0.10255,29.165,-1107.17825,-1107.170221,-1107.169276,-1107.211603,8
135584,CNc1cscc1C,1.4307,86.47,-0.20119,0.00239,0.20358,0.139615,31.275,-686.867114,-686.858652,-686.857708,-686.900274,8
135585,CNc1cscc1N,1.6169,83.37,-0.18656,0.01587,0.20243,0.12904,31.011,-702.919761,-702.911581,-702.910637,-702.952383,8
135586,CNc1cscc1O,1.5419,79.97,-0.1738,0.01327,0.18707,0.114968,29.507,-722.7893,-722.781225,-722.780281,-722.822098,8
135587,CNc1csc(C)c1,-1.393,87.85,-0.17591,0.01132,0.18723,0.138078,30.734,-686.871603,-686.863016,-686.862072,-686.905262,8
135588,CNc1csc(C)n1,1.0989,83.87,-0.18292,-0.00511,0.17781,0.12638,27.636,-702.937003,-702.929437,-702.928493,-702.969318,8
135589,CNc1csc(N)c1,-0.8451,84.45,-0.17009,0.01965,0.18974,0.128138,31.882,-702.914402,-702.905742,-702.904798,-702.947911,8
135590,CNc1csc(O)c1,-0.7663,79.85,-0.17906,0.01167,0.19073,0.115413,30.957,-722.790604,-722.781987,-722.781043,-722.824311,8
135591,CNc1csc(=O)[nH]1,5.9298,75.27,-0.18325,0.01862,0.20187,0.10376,28.235,-738.877391,-738.869448,-738.868504,-738.910345,8
135592,CNc1csc(=O)[nH]1,6.0359,75.82,-0.17974,0.02273,0.20247,0.103759,28.188,-738.875458,-738.867574,-738.866629,-738.908266,8
135593,CNc1csnc1C,-3.597,82.69,-0.20068,-0.01112,0.18956,0.12763,30.554,-702.926159,-702.917818,-702.916874,-702.959155,8
135594,CNc1cs[nH]c1=O,-0.366,77.46,-0.18047,-0.0132,0.16727,0.103389,28.223,-738.854655,-738.846556,-738.845612,-738.888452,8
135595,CNC1CS(=O)(=O)C1,-4.7184,71.78,-0.24332,0.0422,0.28552,0.137851,31.258,-761.057822,-761.049296,-761.048352,-761.09191,8
135596,CNc1ncc(C)s1,0.5359,85.23,-0.19405,0.00576,0.19981,0.127814,30.835,-702.936555,-702.927866,-702.926922,-702.970063,8
135597,CNc1nc(C)cs1,-1.6972,84.35,-0.19135,0.01536,0.20671,0.126864,29.456,-702.939434,-702.931297,-702.930353,-702.972205,8
135598,CNc1ncc(O)s1,1.1037,76.89,-0.18009,-0.0097,0.17039,0.102905,26.661,-738.851977,-738.844359,-738.843415,-738.884702,8
135599,CNc1nc(O)cs1,3.0552,76.04,-0.18446,0.01074,0.1952,0.103895,28.06,-738.869041,-738.861262,-738.860318,-738.901609,8
135600,CNc1ncsc1C,-0.4124,83.26,-0.18792,-0.01152,0.1764,0.127474,28.604,-702.930046,-702.922144,-702.9212,-702.962835,8
135601,CNc1ncsc1O,-0.0186,76.25,-0.18835,-0.01564,0.17271,0.104299,29.257,-738.847682,-738.83949,-738.838546,-738.880783,8
135602,CNc1[nH]ccc1Cl,-3.9298,76.64,-0.16477,0.05055,0.21532,0.116574,28.459,-764.327575,-764.319544,-764.3186,-764.36071,8
135603,CN=c1[nH]cc(C)s1,-1.4755,86.73,-0.1859,0.01503,0.20093,0.126656,31.524,-702.921052,-702.912154,-702.911209,-702.954678,8
135604,CN=c1[nH]c(C)cs1,-3.0125,85.53,-0.1835,0.01665,0.20015,0.126418,29.569,-702.926354,-702.918167,-702.917223,-702.959591,8
135605,C[N]C1=[SH]C(O)=CN1,1.4277,77.98,-0.18132,0.01482,0.19614,0.102424,28.778,-738.836893,-738.828825,-738.827881,-738.869617,8
135606,C[N]C1=[SH]C=C(O)N1,-3.0714,77.29,-0.18385,0.01622,0.20007,0.103348,30.304,-738.852492,-738.844009,-738.843065,-738.886098,8
135607,CNc1nocc1Cl,-0.2033,68.04,-0.22238,-0.00461,0.21777,0.092933,25.377,-800.226347,-800.219036,-800.218092,-800.2589,8
135608,CNc1nscc1Cl,0.536,83.74,-0.20816,-0.02214,0.18602,0.090046,27.003,-1123.244877,-1123.237212,-1123.236267,-1123.278016,8
135609,CNc1nscc1C,-0.9069,82.81,-0.20141,-0.00588,0.19553,0.127784,30.576,-702.933052,-702.924597,-702.923653,-702.966231,8
135610,CNc1nscc1O,-1.8038,76.07,-0.18808,-0.00382,0.18426,0.103872,27.918,-738.85015,-738.842555,-738.841611,-738.882243,8
135611,CNc1occc1Cl,-0.4908,72.1,-0.17794,0.03201,0.20995,0.104406,26.732,-784.1962,-784.188514,-784.18757,-784.229668,8
135612,C[N]C1=C(Cl)CNO1,-0.2425,72.56,-0.19548,-0.01316,0.18232,0.091811,25.943,-800.192139,-800.184628,-800.183683,-800.224991,8
135613,CNc1sccc1Cl,1.6579,88.12,-0.18468,0.00668,0.19136,0.101114,28.566,-1107.182944,-1107.174894,-1107.17395,-1107.216357,8
135614,CNc1sccc1C,-1.9241,87.03,-0.17041,0.01601,0.18642,0.137886,26.788,-686.861581,-686.854551,-686.853607,-686.893104,8
135615,CNc1sccc1N,0.4741,83.24,-0.18916,0.0026,0.19176,0.128816,30.918,-702.91522,-702.906908,-702.905963,-702.948387,8
135616,CNc1sccc1O,-1.3856,78.7,-0.20564,-0.00423,0.20141,0.11663,29.441,-722.795121,-722.787168,-722.786224,-722.827931,8
135617,C[N]C1=[SH]C=CN1C,2.3752,84.66,-0.18592,0.01713,0.20305,0.127041,30.603,-702.917951,-702.909187,-702.908243,-702.952101,8
135618,C[N]C1=[SH]C=CN1O,-1.0962,78.47,-0.18916,0.0042,0.19336,0.102609,29.587,-738.794241,-738.785833,-738.784889,-738.827971,8
135619,CNc1scnc1C,1.7531,82.46,-0.22432,-0.01846,0.20586,0.127624,30.329,-702.924194,-702.915669,-702.914725,-702.95832,8
135620,CNc1scnc1O,0.4251,75.74,-0.19287,-0.01721,0.17566,0.104537,29.069,-738.851731,-738.84367,-738.842726,-738.884944,8
135621,C[N]C1=[SH]NC=C1Cl,1.0339,87.09,-0.19811,-0.02808,0.17003,0.088756,27.738,-1123.210782,-1123.202754,-1123.20181,-1123.244526,8
135622,C[N]C1=[SH]NC=C1C,-2.6178,86.68,-0.18543,-0.00919,0.17624,0.125819,29.905,-702.905117,-702.896635,-702.895691,-702.938579,8
135623,C[N]C1=[SH]NC=C1O,3.0285,79.23,-0.19676,-0.01744,0.17932,0.103323,29.669,-738.821699,-738.813463,-738.812519,-738.854788,8
135624,CN(C)c1cccs1,-1.6652,87.51,-0.18004,0.01353,0.19357,0.139303,30.863,-686.857947,-686.849568,-686.848624,-686.891228,8
135625,CNCc1cccs1,0.8719,85.26,-0.21962,-0.00416,0.21546,0.14044,29.805,-686.860227,-686.852131,-686.851187,-686.893673,8
135626,CN(C)c1ccns1,-4.4548,83.18,-0.19967,0.00163,0.2013,0.127373,27.834,-702.91438,-702.906605,-702.905661,-702.947238,8
135627,CNCc1ccns1,2.7869,80.56,-0.23767,-0.02319,0.21448,0.128921,28.603,-702.912392,-702.904481,-702.903536,-702.945686,8
135628,CN(C)c1ccsc1,-2.2209,87.19,-0.17728,0.006,0.18328,0.138918,29.014,-686.857575,-686.849748,-686.848803,-686.890285,8
135629,CNCc1ccsc1,1.0028,86.21,-0.22213,-0.00456,0.21757,0.140234,29.894,-686.860548,-686.852368,-686.851423,-686.8942,8
135630,CN(C)c1ccsn1,1.8137,83.13,-0.19321,-0.01043,0.18278,0.127411,27.765,-702.91918,-702.911445,-702.910501,-702.9521,8
135631,CNCc1ccsn1,1.0337,80.83,-0.22299,-0.02812,0.19487,0.128587,28.733,-702.909672,-702.90174,-702.900795,-702.94325,8
135632,CN(C)c1cncs1,-3.3008,83.92,-0.18736,0.001,0.18836,0.127237,28.017,-702.912413,-702.904634,-702.90369,-702.945259,8
135633,CNCc1cncs1,-0.5833,80.11,-0.22781,-0.02711,0.2007,0.128999,28.765,-702.914603,-702.906598,-702.905653,-702.94835,8
135634,CN(C)c1cnsc1,3.8204,82.87,-0.19101,-0.01644,0.17457,0.127353,27.749,-702.908598,-702.900964,-702.90002,-702.94121,8
135635,CNCc1cnsc1,2.3479,81.68,-0.22965,-0.02646,0.20319,0.128674,28.656,-702.911372,-702.903373,-702.902429,-702.944978,8
135636,CN(C)c1cscn1,-0.9632,83.32,-0.19115,-0.01411,0.17704,0.127949,29.589,-702.920853,-702.912718,-702.911774,-702.953838,8
135637,CNCc1cscn1,0.424,82.12,-0.2171,-0.02522,0.19188,0.128641,28.745,-702.917453,-702.909443,-702.908499,-702.951025,8
135638,CN(C)c1nccs1,1.7066,83.67,-0.19165,0.0101,0.20175,0.127433,27.992,-702.92492,-702.917067,-702.916123,-702.95796,8
135639,CNCc1nccs1,-0.1196,81.91,-0.22649,-0.02504,0.20145,0.128493,28.911,-702.915591,-702.907448,-702.906504,-702.94978,8
135640,C=C(C)N(C)C(N)=S,-1.5462,88.58,-0.19568,0.00141,0.19709,0.149811,35.068,-704.110511,-704.100695,-704.099751,-704.145577,8
135641,C=CCN(C)C(N)=S,1.7945,90.69,-0.19832,-0.00136,0.19696,0.151039,34.018,-704.107618,-704.098082,-704.097138,-704.142816,8
135642,C#CCN(C)C(N)=S,1.7395,86.53,-0.20252,0.00016,0.20268,0.126755,33.501,-702.873655,-702.864244,-702.8633,-702.908645,8
135643,C=CN(C)C(=S)NO,4.2332,85.65,-0.2257,-0.03329,0.19241,0.126135,32.767,-739.983127,-739.973914,-739.97297,-740.01742,8
135644,CN(CC#N)C(N)=S,2.1253,80.83,-0.21351,-0.01834,0.19517,0.116455,31.217,-718.977908,-718.968756,-718.967812,-719.01352,8
135645,CC(=O)N(C)C(N)=S,0.9275,80.99,-0.21724,-0.04161,0.17563,0.127055,32.68,-740.078007,-740.068826,-740.067881,-740.112557,8
135646,CN(CC=O)C(N)=S,-2.1927,80.82,-0.20577,-0.03169,0.17408,0.126787,32.113,-740.055745,-740.04654,-740.045596,-740.090762,8
135647,CN(CCO)C(N)=S,-0.2397,82.97,-0.1992,0.00219,0.20139,0.151038,34.749,-741.23969,-741.229823,-741.228878,-741.275183,8
135648,C=CN(C)S(C)(=O)=O,1.6685,74.73,-0.23029,0.01893,0.24922,0.135827,33.908,-761.07075,-761.061313,-761.060369,-761.105064,8
135649,CN(C)CS(C)(=O)=O,1.1212,77.02,-0.22138,0.05526,0.27664,0.157982,36.074,-762.259219,-762.248882,-762.247938,-762.295146,8
135650,CN=C[CH]S(C)(=O)=O,-5.4941,77.78,-0.2266,0.00523,0.23183,0.135959,34.532,-761.076077,-761.066204,-761.06526,-761.111178,8
135651,CNC(C)S(C)(=O)=O,2.1573,75.3,-0.2267,0.05179,0.27849,0.158618,36.759,-762.270249,-762.259858,-762.258913,-762.305917,8
135652,CNCCS(C)(=O)=O,-2.968,76.05,-0.23624,0.05971,0.29595,0.159067,35.522,-762.266579,-762.256383,-762.255438,-762.302624,8
135653,CN(C)C(=S)N1CC1,0.412,88.49,-0.19933,-0.01115,0.18818,0.150839,32.231,-704.078475,-704.06916,-704.068216,-704.113452,8
135654,CN(C)C(=S)N(C)C,0.0006,91.92,-0.1924,-0.00561,0.18679,0.173467,36.014,-705.297709,-705.287376,-705.286432,-705.332998,8
135655,[CH2]C=NC(=S)N(C)C,-2.6995,91.98,-0.19699,-0.01201,0.18498,0.150562,34.12,-704.098011,-704.08808,-704.087135,-704.134076,8
135656,CN(C)C(=S)N(C)O,2.8617,85.26,-0.22077,-0.02274,0.19803,0.148823,34.809,-741.185294,-741.175342,-741.174397,-741.220392,8
135657,CN(C)C(=S)NC=O,1.577,83.75,-0.21871,-0.04512,0.17359,0.127621,31.476,-740.06553,-740.056387,-740.055443,-740.099963,8
135658,C=CN(C)S(N)(=O)=O,-0.8765,70.18,-0.22843,0.023,0.25143,0.12518,33.302,-777.123674,-777.114427,-777.113483,-777.15786,8
135659,CN(C)CS(N)(=O)=O,-0.7246,72.43,-0.21559,0.05022,0.26581,0.147733,35.606,-778.317324,-778.307395,-778.306451,-778.352201,8
135660,CN=C[CH]S(N)(=O)=O,5.9331,75.7,-0.21879,0.00499,0.22378,0.125184,33.86,-777.127476,-777.117792,-777.116848,-777.162772,8
135661,CNC(C)S(N)(=O)=O,1.2331,71.0,-0.22721,0.0556,0.28281,0.148412,35.877,-778.329176,-778.319207,-778.318263,-778.363851,8
135662,CNCCS(N)(=O)=O,-2.0897,71.44,-0.23212,0.05816,0.29028,0.148698,34.833,-778.323772,-778.313847,-778.312903,-778.359334,8
135663,CN(C)CS(=O)(=O)O,5.7326,67.66,-0.25621,0.04463,0.30084,0.136141,33.382,-798.205243,-798.195999,-798.195054,-798.239418,8
135664,CN=C[CH]S(=O)(=O)O,6.5166,69.47,-0.2303,-0.00103,0.22927,0.112909,32.858,-797.017648,-797.008168,-797.007224,-797.052411,8
135665,CNC(C)S(=O)(=O)O,2.9065,67.36,-0.2378,0.04087,0.27867,0.13588,34.89,-798.214606,-798.20478,-798.203836,-798.249325,8
135666,CNCCS(=O)(=O)O,2.6099,67.89,-0.23695,0.0436,0.28055,0.136195,33.776,-798.209234,-798.199473,-798.198528,-798.244751,8
135667,CN=C(N)S(C)(=O)=O,3.2399,71.46,-0.25631,-0.00859,0.24772,0.123509,34.56,-777.135503,-777.125623,-777.124679,-777.170433,8
135668,CN=CNS(C)(=O)=O,-0.8321,73.47,-0.25794,0.00821,0.26615,0.123931,33.194,-777.137598,-777.128034,-777.127089,-777.172966,8
135669,CN(C=N)S(C)(=O)=O,3.2127,69.78,-0.25557,0.00121,0.25678,0.124361,32.925,-777.130215,-777.120684,-777.11974,-777.165281,8
135670,CN(C)NS(C)(=O)=O,3.6997,72.23,-0.24227,0.05445,0.29672,0.146606,35.588,-778.29058,-778.280641,-778.279697,-778.325424,8
135671,CN(C=O)S(C)(=O)=O,-1.6084,65.26,-0.28063,-0.01133,0.2693,0.112169,31.891,-797.0316,-797.022392,-797.021448,-797.065705,8
135672,CNC(=O)S(C)(=O)=O,-2.2135,67.64,-0.2603,-0.01781,0.24249,0.112321,32.544,-797.041902,-797.03227,-797.031326,-797.077127,8
135673,CNC(=S)N1CC1C,2.6866,88.58,-0.20236,-0.0118,0.19056,0.150621,33.063,-704.094088,-704.084662,-704.083718,-704.129178,8
135674,CNC(=S)N1CCC1,2.9322,88.99,-0.19263,0.01477,0.2074,0.151588,29.884,-704.102552,-704.093874,-704.09293,-704.137148,8
135675,CNC(=S)NC1CC1,0.5659,87.08,-0.19553,0.00681,0.20234,0.151346,33.272,-704.097691,-704.088293,-704.087349,-704.132575,8
135676,C=CN(C)C(=S)NC,0.5514,91.21,-0.19669,-0.00944,0.18725,0.150214,32.478,-704.095818,-704.086667,-704.085723,-704.130333,8
135677,C[CH]C=NC(=S)NC,-0.1355,98.03,-0.20301,-0.00878,0.19423,0.149873,35.144,-704.121136,-704.11076,-704.109816,-704.157569,8
135678,[CH2]C(C)=NC(=S)NC,-0.5359,91.36,-0.19999,-0.00883,0.19116,0.149634,33.262,-704.114436,-704.104996,-704.104052,-704.149569,8
135679,CNC(=S)NC(C)C,-0.1391,90.16,-0.19409,0.01288,0.20697,0.172916,35.556,-705.320149,-705.310029,-705.309085,-705.355579,8
135680,C=CCNC(=S)NC,0.6685,91.66,-0.19968,0.00068,0.20036,0.1505,34.433,-704.108619,-704.098568,-704.097624,-704.145322,8
135681,C#CCNC(=S)NC,1.2858,86.75,-0.20216,0.00848,0.21064,0.125535,32.36,-702.876458,-702.866893,-702.865949,-702.912314,8
135682,CNC(=S)NCC#N,-2.2735,81.57,-0.21699,-0.00684,0.21015,0.115143,30.323,-718.981762,-718.972544,-718.971599,-719.017504,8
135683,CNC(=S)N(C)C=O,-2.1573,81.72,-0.21491,-0.04382,0.17109,0.128105,31.087,-740.079475,-740.070603,-740.069658,-740.113411,8
135684,CNC(=S)NC(C)=O,-0.2567,81.74,-0.19685,-0.02734,0.16951,0.125892,31.276,-740.076678,-740.067483,-740.066539,-740.111522,8
135685,CNC(=S)NCC=O,-1.2671,80.97,-0.20212,-0.04191,0.16021,0.126205,32.513,-740.061266,-740.051438,-740.050494,-740.098361,8
135686,CNC(=S)NCCO,2.3173,83.92,-0.19579,0.01074,0.20653,0.15102,34.617,-741.246527,-741.236468,-741.235523,-741.282654,8
135687,CNC(=S)N(C)OC,0.2151,85.15,-0.1961,0.00064,0.19674,0.148524,35.278,-741.180356,-741.169901,-741.168957,-741.216411,8
135688,C=CN(O)C(=S)NC,0.4941,84.89,-0.20454,-0.01379,0.19075,0.126035,33.244,-739.98528,-739.975762,-739.974818,-740.020196,8
135689,C=CS(=O)(=O)N(C)C,-1.6844,72.97,-0.258,-0.02349,0.23451,0.135516,34.007,-761.054831,-761.044998,-761.044053,-761.090031,8
135690,C#CS(=O)(=O)N(C)C,1.7542,70.42,-0.27025,-0.01425,0.256,0.11237,32.752,-759.815813,-759.806544,-759.8056,-759.849795,8
135691,C=CS(=O)(=O)CNC,2.723,75.04,-0.23954,-0.03795,0.20159,0.135731,33.664,-761.04673,-761.037027,-761.036083,-761.082504,8
135692,C#CS(=O)(=O)CNC,2.5363,71.9,-0.24175,-0.02456,0.21719,0.11229,32.894,-759.808216,-759.798776,-759.797832,-759.842992,8
135693,CN(C)S(=O)(=O)C#N,4.5959,65.5,-0.29651,-0.03024,0.26627,0.101612,31.165,-775.914696,-775.905571,-775.904627,-775.948855,8
135694,CN(C)S(=O)(=O)CN,-1.4589,71.17,-0.25103,0.05889,0.30992,0.148599,35.281,-778.320217,-778.310202,-778.309258,-778.355287,8
135695,CNCS(=O)(=O)C#N,4.6707,68.28,-0.25762,-0.04111,0.21651,0.100852,31.94,-775.902001,-775.892433,-775.891489,-775.937167,8
135696,CN(C)S(=O)(=O)C=O,-2.0367,65.62,-0.26212,-0.07102,0.1911,0.11162,32.268,-796.998901,-796.989364,-796.98842,-797.033521,8
135697,CN(C)S(=O)(=O)CO,2.2295,67.58,-0.26609,0.05219,0.31828,0.135818,34.321,-798.193414,-798.183623,-798.182679,-798.228218,8
135698,CNCS(=O)(=O)C=O,-1.2445,68.13,-0.24627,-0.07737,0.1689,0.111349,32.106,-796.986492,-796.976788,-796.975844,-797.022364,8
135699,CNCS(=O)(=O)CO,-1.8298,68.69,-0.24082,0.05749,0.29831,0.136269,34.062,-798.192355,-798.182697,-798.181752,-798.227173,8
135700,CNCS(=O)(=O)NC,0.0275,71.95,-0.22904,0.05917,0.28821,0.147919,35.469,-778.312004,-778.301734,-778.30079,-778.347791,8
135701,CNCS(=O)(=O)OC,1.3019,68.12,-0.23862,0.05147,0.29009,0.13569,34.044,-798.194912,-798.184834,-798.18389,-798.230969,8
135702,CNn1ccc(Cl)c1,-3.363,76.47,-0.21326,0.02833,0.24159,0.117754,28.25,-764.295351,-764.28761,-764.286666,-764.328217,8
135703,C=Nn1ccc(=O)s1,-4.2052,81.85,-0.22452,-0.06537,0.15915,0.079876,26.367,-737.618939,-737.611562,-737.610618,-737.651453,8
135704,CNn1ccc(=O)s1,4.6268,78.96,-0.21963,-0.03071,0.18892,0.104172,28.562,-738.821799,-738.813811,-738.812867,-738.855085,8
135705,C=NN1CCS1(=O)=O,2.5606,69.56,-0.25134,-0.01714,0.2342,0.102468,28.04,-775.885953,-775.878217,-775.877273,-775.918476,8
135706,CNN1CCS1(=O)=O,2.5733,69.31,-0.25033,0.04884,0.29917,0.126255,30.398,-777.082191,-777.073773,-777.072829,-777.1155,8
135707,C=Nn1ccsc1=O,0.0696,75.5,-0.2236,-0.03577,0.18783,0.080923,25.715,-737.646216,-737.639271,-737.638327,-737.677785,8
135708,CNn1ccsc1=O,1.9944,74.71,-0.21357,0.0031,0.21667,0.104393,28.367,-738.837255,-738.829406,-738.828462,-738.87021,8
135709,C=NN1CS(=O)(=O)C1,3.2245,70.03,-0.24745,-0.01829,0.22916,0.101757,28.265,-775.871432,-775.863645,-775.862701,-775.90459,8
135710,C=NN1[SH]=C[CH]C1=O,0.4516,78.42,-0.23056,-0.05836,0.1722,0.079921,26.074,-737.623754,-737.616611,-737.615667,-737.655612,8
135711,CNN1[SH]=C[CH]C1=O,1.4254,74.93,-0.22028,-0.03417,0.18611,0.10436,28.104,-738.824037,-738.81619,-738.815246,-738.856943,8
135712,[CH2][N][N]C1=[SH]C=CO1,2.0423,81.7,-0.21305,-0.02911,0.18394,0.080242,25.673,-737.614244,-737.607141,-737.606197,-737.64631,8
135713,CN[N]C1=[SH]C=CO1,-1.4649,79.79,-0.18347,0.00678,0.19025,0.103931,28.351,-738.804308,-738.796411,-738.795466,-738.837241,8
135714,C=NN(C)S(C)(=O)=O,1.233,71.11,-0.25015,-0.01863,0.23152,0.123127,33.311,-777.091759,-777.082277,-777.081333,-777.126117,8
135715,CNN=CS(C)(=O)=O,5.3223,76.8,-0.24147,-0.03011,0.21136,0.123044,33.651,-777.094316,-777.084468,-777.083524,-777.130611,8
135716,CNN(C)S(C)(=O)=O,-1.6772,71.81,-0.2487,0.05826,0.30696,0.14716,35.497,-778.290661,-778.280586,-778.279641,-778.325887,8
135717,C#CS(=O)(=O)NN=C,2.7748,69.04,-0.27402,-0.03511,0.23891,0.076681,29.861,-774.635823,-774.62734,-774.626396,-774.669369,8
135718,C=CS(=O)(=O)N(C)N,-1.5679,71.26,-0.25813,-0.02635,0.23178,0.124574,33.366,-777.078471,-777.06919,-777.068246,-777.112493,8
135719,C#CS(=O)(=O)N(C)N,1.7172,68.19,-0.26659,-0.01574,0.25085,0.10083,32.535,-775.832006,-775.822876,-775.821932,-775.865853,8
135720,C=CS(=O)(=O)NNC,1.4301,70.61,-0.25701,-0.02758,0.22943,0.124726,32.85,-777.075888,-777.066689,-777.065745,-777.110166,8
135721,C#CS(=O)(=O)NNC,-0.7383,67.83,-0.25859,-0.02538,0.23321,0.101234,31.936,-775.834798,-775.825766,-775.824822,-775.868896,8
135722,CN(O)C(=S)N1CC1,-1.319,82.39,-0.21695,-0.01936,0.19759,0.126455,30.923,-739.965787,-739.957021,-739.956076,-740.000096,8
135723,[CH2]C=NC(=S)N(C)O,2.1815,85.76,-0.20655,-0.02458,0.18197,0.126511,32.803,-739.98655,-739.97726,-739.976316,-740.021164,8
135724,C#CS(=O)(=O)O[N][CH2],0.5833,65.48,-0.29751,-0.03896,0.25855,0.063816,28.894,-794.498647,-794.490205,-794.489261,-794.532502,8
135725,C=CS(=O)(=O)N(C)O,0.6767,67.84,-0.26182,-0.04161,0.22021,0.111211,33.056,-796.937983,-796.928692,-796.927748,-796.972089,8
135726,C#CS(=O)(=O)N(C)O,-1.0393,64.6,-0.27023,-0.02788,0.24235,0.087764,32.018,-795.696692,-795.687655,-795.686711,-795.7303,8
135727,CNS(=O)(=O)C1CC1,-0.0126,70.56,-0.26724,0.06187,0.32911,0.137439,32.257,-761.058276,-761.049339,-761.048395,-761.092254,8
135728,CNS(=O)(=O)C1CN1,-1.2266,68.13,-0.26302,0.05044,0.31346,0.126029,31.297,-777.093218,-777.084316,-777.083372,-777.127841,8
135729,CNS(=O)(=O)C1CO1,-1.3617,63.51,-0.2805,0.04514,0.32564,0.113212,30.74,-796.971998,-796.963243,-796.962298,-797.005801,8
135730,CC=CS(=O)(=O)NC,2.1255,76.3,-0.26224,-0.02167,0.24057,0.135876,34.086,-761.071407,-761.061661,-761.060717,-761.106394,8
135731,C=C(C)S(=O)(=O)NC,0.6748,73.21,-0.27072,-0.0135,0.25722,0.135792,34.338,-761.069492,-761.059749,-761.058805,-761.104537,8
135732,CNS(=O)(=O)C(C)C,0.0005,74.15,-0.27204,0.05439,0.32643,0.159017,36.476,-762.283577,-762.273304,-762.27236,-762.318785,8
135733,CC#CS(=O)(=O)NC,3.3987,73.97,-0.27242,-0.00562,0.2668,0.112611,32.803,-759.835775,-759.825986,-759.825042,-759.871957,8
135734,C=CCS(=O)(=O)NC,-3.3516,73.24,-0.26971,-0.01185,0.25786,0.136072,33.691,-761.068075,-761.058476,-761.057532,-761.103166,8
135735,C#CCS(=O)(=O)NC,-2.4939,69.66,-0.27623,0.01068,0.28691,0.112022,33.013,-759.834418,-759.825057,-759.824113,-759.868984,8
135736,CNS(=O)(=O)C=CN,4.1553,73.35,-0.22715,0.00116,0.22831,0.125623,33.829,-777.126956,-777.1175,-777.116556,-777.161407,8
135737,CNS(=O)(=O)C(C)N,2.5134,70.66,-0.25747,0.05925,0.31672,0.148405,35.866,-778.327551,-778.317504,-778.31656,-778.362344,8
135738,CNS(=O)(=O)CC#N,1.1035,64.43,-0.29262,-0.00786,0.28476,0.101646,31.116,-775.938159,-775.929062,-775.928118,-775.972606,8
135739,CNS(=O)(=O)CCN,-0.0381,71.43,-0.23762,0.05863,0.29625,0.148692,35.197,-778.318698,-778.308675,-778.30773,-778.354054,8
135740,CNS(=O)(=O)C(C)=O,0.1556,65.73,-0.26032,-0.05517,0.20515,0.111527,32.966,-797.021459,-797.011696,-797.010752,-797.056794,8
135741,CNS(=O)(=O)C(C)O,-0.4502,67.55,-0.26537,0.05662,0.32199,0.135867,34.939,-798.21023,-798.200423,-798.199479,-798.244785,8
135742,CNS(=O)(=O)CC=O,-1.374,64.71,-0.27308,-0.05476,0.21832,0.112077,32.004,-797.011105,-797.00169,-797.000746,-797.046435,8
135743,CNS(=O)(=O)CCO,1.3831,66.76,-0.27126,0.0532,0.32446,0.136763,33.645,-798.205545,-798.195963,-798.195019,-798.240874,8
135744,CNS(=O)(=O)COC,-2.0819,67.62,-0.25847,0.0551,0.31357,0.135953,33.985,-798.190946,-798.181091,-798.180147,-798.226031,8
135745,CNS(=O)(=O)N1CC1,-0.02,67.49,-0.26678,0.06255,0.32933,0.126046,31.096,-777.099276,-777.090606,-777.089662,-777.132978,8
135746,CNS(=O)(=O)N(C)C,0.4861,70.79,-0.24839,0.06538,0.31377,0.148395,34.9,-778.320069,-778.310111,-778.309167,-778.35503,8
135747,C=CNS(=O)(=O)NC,-0.3426,71.44,-0.23406,0.01911,0.25317,0.124945,33.14,-777.120277,-777.110786,-777.109842,-777.155462,8
135748,COc1ccc(C)s1,-0.194,83.97,-0.19373,0.00983,0.20356,0.126571,30.527,-706.741787,-706.733205,-706.732261,-706.775641,8
135749,COc1cc(C)cs1,0.1822,83.08,-0.20062,0.0116,0.21222,0.126758,30.47,-706.743106,-706.734716,-706.733772,-706.776352,8
135750,COc1cc(Cl)c[nH]1,3.052,72.18,-0.1925,0.04536,0.23786,0.10544,28.084,-784.205331,-784.197532,-784.196588,-784.23814,8
135751,COc1ccc(N)s1,-0.9773,80.67,-0.18466,0.01016,0.19482,0.115471,30.447,-722.784345,-722.775866,-722.774922,-722.818237,8
135752,COc1cc(C)ns1,-1.901,79.13,-0.22845,-0.00956,0.21889,0.114842,27.397,-722.798946,-722.791377,-722.790433,-722.83141,8
135753,COc1cc(C)sn1,-0.818,78.79,-0.22434,-0.0148,0.20954,0.11542,29.154,-722.809986,-722.801683,-722.800739,-722.843612,8
135754,COc1cc(N)cs1,-0.2184,79.56,-0.1832,0.01822,0.20142,0.116063,30.324,-722.789318,-722.781153,-722.780209,-722.82207,8
135755,COc1cc(N)ns1,1.2189,75.15,-0.19684,0.00931,0.20615,0.103896,27.853,-738.851792,-738.844166,-738.843221,-738.884135,8
135756,COc1cc(N)sn1,-2.3757,75.58,-0.2066,0.0103,0.2169,0.103685,28.093,-738.857302,-738.849525,-738.848581,-738.889746,8
135757,COC1CCS1(=O)=O,1.3085,68.81,-0.25499,0.03723,0.29222,0.125246,30.359,-780.938212,-780.929619,-780.928675,-780.97248,8
135758,COc1ccsc1C,-1.4401,82.98,-0.19963,-0.00278,0.19685,0.126649,30.393,-706.743784,-706.735145,-706.734201,-706.778752,8
135759,COc1ccsc1N,1.1595,79.71,-0.16304,0.01716,0.1802,0.114304,29.851,-722.783877,-722.775439,-722.774495,-722.817844,8
135760,COc1cnc(C)s1,1.2607,79.97,-0.21365,-0.00753,0.20612,0.115216,29.35,-722.800399,-722.792076,-722.791132,-722.833827,8
135761,COc1cnc(N)s1,-0.4102,76.2,-0.18311,0.00949,0.1926,0.103602,28.193,-738.848972,-738.841137,-738.840193,-738.881589,8
135762,COc1c[nH]cc1Cl,2.217,71.48,-0.19599,0.03504,0.23103,0.105373,26.118,-784.19413,-784.18718,-784.186236,-784.225641,8
135763,COC1=CNC([NH])=[SH]1,-2.3221,77.61,-0.18924,0.00391,0.19315,0.103903,29.429,-738.83772,-738.829487,-738.828542,-738.87118,8
135764,COC1=CN[SH]=C1[NH],0.006,77.81,-0.17994,-0.01927,0.16067,0.10322,27.663,-738.809913,-738.802269,-738.801325,-738.842434,8
135765,COC1CNS1(=O)=O,2.4994,64.0,-0.26202,0.03617,0.29819,0.114449,29.571,-796.980839,-796.972494,-796.971549,-797.014345,8
135766,COc1cnsc1C,-2.3326,78.45,-0.22013,-0.02446,0.19567,0.115128,27.138,-722.795034,-722.787497,-722.786553,-722.827609,8
135767,COc1cscc1C,-1.2638,82.35,-0.20902,0.00479,0.21381,0.126878,30.377,-706.747403,-706.739054,-706.73811,-706.780572,8
135768,COc1cscc1N,-1.7486,79.07,-0.19009,0.01203,0.20212,0.116202,30.258,-722.793747,-722.785631,-722.784687,-722.826409,8
135769,COc1csc(C)c1,-0.646,83.02,-0.2051,0.00211,0.20721,0.126775,30.44,-706.746788,-706.738356,-706.737412,-706.780209,8
135770,COc1csc(C)n1,-0.4238,79.19,-0.2073,-0.01818,0.18912,0.114904,27.435,-722.809987,-722.802394,-722.80145,-722.842587,8
135771,COc1csc(N)c1,-0.0085,79.92,-0.18086,0.01277,0.19363,0.115627,30.589,-722.788258,-722.77988,-722.778936,-722.821511,8
135772,COc1csc(N)n1,1.4225,75.87,-0.18298,0.01155,0.19453,0.103473,28.268,-738.861099,-738.853228,-738.852284,-738.893939,8
135773,COC1=C[SH]=C([NH])N1,2.7716,76.41,-0.19256,0.00911,0.20167,0.103868,29.292,-738.842289,-738.834124,-738.83318,-738.875766,8
135774,COc1csnc1C,-3.1014,78.38,-0.22127,-0.01683,0.20444,0.115099,29.256,-722.800374,-722.792181,-722.791237,-722.833584,8
135775,COc1csnc1N,3.7061,74.97,-0.19364,0.00054,0.19418,0.103854,27.822,-738.85274,-738.845132,-738.844188,-738.885092,8
135776,COC1CS(=O)(=O)C1,-4.8175,68.39,-0.27661,0.03522,0.31183,0.12508,30.29,-780.935233,-780.926861,-780.925916,-780.968956,8
135777,COc1ncc(C)s1,0.2535,79.87,-0.21421,-0.00139,0.21282,0.115633,29.172,-722.810805,-722.802541,-722.801597,-722.843928,8
135778,COc1nc(C)cs1,0.1307,79.16,-0.21469,0.001,0.21569,0.115393,29.315,-722.813106,-722.804886,-722.803942,-722.846198,8
135779,COc1ncc(N)s1,-1.7961,76.36,-0.17835,0.00937,0.18772,0.102928,26.631,-738.850387,-738.842912,-738.841968,-738.882731,8
135780,COc1nc(C)ns1,1.8496,74.61,-0.24333,-0.01667,0.22666,0.103919,28.084,-738.871538,-738.863495,-738.862551,-738.904582,8
135781,COc1nc(N)cs1,-0.8348,75.44,-0.17942,0.01225,0.19167,0.103679,28.233,-738.860958,-738.85315,-738.852206,-738.893494,8
135782,COc1ncsc1C,-0.0395,79.07,-0.20781,-0.02107,0.18674,0.115257,29.21,-722.80669,-722.798251,-722.797307,-722.840733,8
135783,COc1ncsc1N,-0.277,76.28,-0.17192,-0.00321,0.16871,0.102747,28.699,-738.845944,-738.837589,-738.836645,-738.880047,8
135784,COc1[nH]ccc1Cl,4.3955,72.24,-0.18754,0.0455,0.23304,0.105131,26.162,-784.197764,-784.190701,-784.189757,-784.229522,8
135785,COc1[nH]ncc1Cl,1.942,66.93,-0.21993,0.02374,0.24367,0.094338,24.439,-800.241536,-800.234822,-800.233878,-800.273015,8
135786,COc1nnc(C)s1,0.9632,75.68,-0.24261,-0.0192,0.22341,0.103132,28.488,-738.838137,-738.829957,-738.829013,-738.8714,8
135787,COc1n[nH]cc1Cl,-0.5867,67.83,-0.22238,0.01508,0.23746,0.094442,26.483,-800.248502,-800.240994,-800.24005,-800.281068,8
135788,COc1nnsc1C,-0.7819,75.33,-0.23077,-0.05108,0.17969,0.10282,28.484,-738.830346,-738.821942,-738.820998,-738.865176,8
135789,COc1nscc1C,-0.25,78.26,-0.22322,-0.01305,0.21017,0.115435,29.113,-722.809647,-722.801424,-722.80048,-722.842908,8
135790,COc1nscc1N,0.7323,75.2,-0.19944,-0.00628,0.19316,0.104808,28.972,-738.855502,-738.847568,-738.846623,-738.888061,8
135791,COc1nsc(C)n1,0.944,74.36,-0.23837,-0.03136,0.20701,0.103772,26.016,-738.872002,-738.864733,-738.863789,-738.904109,8
135792,COc1nsnc1C,2.2225,74.13,-0.23371,-0.03691,0.1968,0.103702,28.06,-738.863973,-738.855912,-738.854968,-738.897188,8
135793,COc1sccc1C,-0.7218,82.95,-0.1962,0.01073,0.20693,0.126382,30.628,-706.741583,-706.732863,-706.731918,-706.776487,8
135794,COc1sccc1N,0.659,79.35,-0.1871,0.00477,0.19187,0.115859,30.228,-722.786026,-722.777708,-722.776763,-722.819481,8
135795,COc1scnc1C,2.3138,79.16,-0.21333,-0.01202,0.20131,0.114928,29.436,-722.797869,-722.789429,-722.788484,-722.832101,8
135796,COc1scnc1N,1.3122,75.02,-0.19757,-0.01596,0.18161,0.104387,28.998,-738.846301,-738.838153,-738.837208,-738.879785,8
135797,COc1sncc1C,-2.1343,78.3,-0.22422,-0.01075,0.21347,0.115119,29.198,-722.796163,-722.787668,-722.786724,-722.831184,8
135798,COc1sncc1N,2.2284,75.16,-0.19702,-0.00811,0.18891,0.104447,28.996,-738.839246,-738.831058,-738.830114,-738.872479,8
135800,COCc1cccs1,-0.5189,82.72,-0.22595,-0.00888,0.21707,0.127407,28.972,-706.736462,-706.728328,-706.727384,-706.770357,8
135801,COCc1ccns1,-2.6612,77.86,-0.25175,-0.02424,0.22751,0.115768,27.799,-722.788541,-722.780525,-722.77958,-722.822619,8
135802,COCc1ccsc1,-1.1664,82.51,-0.23133,-0.00616,0.22517,0.127389,29.009,-706.736363,-706.728257,-706.727312,-706.770156,8
135803,COCc1ccsn1,1.2191,77.95,-0.24904,-0.02676,0.22228,0.115641,27.907,-722.790293,-722.782325,-722.781381,-722.824214,8
135804,COCc1cncs1,2.1025,78.25,-0.24514,-0.02599,0.21915,0.116037,27.764,-722.791465,-722.783521,-722.782577,-722.825169,8
135805,COCc1cnns1,4.6254,74.41,-0.25497,-0.05133,0.20364,0.103431,27.191,-738.816099,-738.808151,-738.807207,-738.850018,8
135806,COCc1cnsc1,-2.4879,77.94,-0.25017,-0.02796,0.22221,0.11575,27.799,-722.787077,-722.779101,-722.778157,-722.821139,8
135807,COCc1cnsn1,2.664,73.3,-0.26112,-0.0515,0.20962,0.103968,24.751,-738.842863,-738.835899,-738.834955,-738.875081,8
135808,COCc1cscn1,-0.0456,78.74,-0.24886,-0.02562,0.22324,0.115774,27.882,-722.791747,-722.783786,-722.782842,-722.825596,8
135809,COCc1csnn1,3.0116,74.45,-0.25995,-0.052,0.20795,0.10329,27.302,-738.818762,-738.81085,-738.809905,-738.852429,8
135810,COCc1nccs1,-0.962,78.2,-0.23726,-0.01807,0.21919,0.115766,27.966,-722.795061,-722.78702,-722.786076,-722.829159,8
135811,COCc1ncns1,-2.977,73.37,-0.26872,-0.03833,0.23039,0.104333,26.711,-738.850401,-738.84257,-738.841626,-738.884141,8
135812,COCc1ncsn1,-0.1805,74.17,-0.25949,-0.04583,0.21366,0.104162,26.715,-738.846132,-738.83835,-738.837406,-738.879861,8
135813,COCc1nncs1,2.66,74.0,-0.26354,-0.03576,0.22778,0.103684,27.063,-738.825295,-738.817406,-738.816461,-738.859138,8
135814,CO[CH]C=NC(N)=S,0.5181,87.3,-0.19531,-0.01472,0.18059,0.127171,33.15,-740.032721,-740.023026,-740.022082,-740.068794,8
135815,C=C(NC(N)=S)OC,1.0982,85.27,-0.19402,-0.00876,0.18526,0.126022,29.875,-740.035089,-740.026913,-740.025969,-740.068459,8
135816,COCCNC(N)=S,4.6931,84.47,-0.19755,0.00711,0.20466,0.150995,34.215,-741.24503,-741.2351630000001,-741.234219,-741.281368,8
135817,COC=CS(C)(=O)=O,3.6956,74.3,-0.254,-0.01463,0.23937,0.123193,33.096,-780.942412,-780.932736,-780.931792,-780.977895,8
135818,C=C(OC)S(C)(=O)=O,-2.1884,71.16,-0.25666,-0.02359,0.23307,0.12279,33.512,-780.930022,-780.920552,-780.919608,-780.964335,8
135819,COC(C)S(C)(=O)=O,2.2922,71.45,-0.25394,0.05789,0.31183,0.146256,35.493,-782.147571,-782.137515,-782.136571,-782.182408,8
135820,COCCS(C)(=O)=O,-0.0825,72.42,-0.26055,0.05175,0.3123,0.146512,34.441,-782.142793,-782.132836,-782.131892,-782.178684,8
135821,COC=CS(N)(=O)=O,2.9905,69.99,-0.24641,-0.01068,0.23573,0.112525,32.522,-796.99758,-796.988082,-796.987138,-797.03289,8
135822,C=C(OC)S(N)(=O)=O,3.1787,67.23,-0.25574,-0.01969,0.23605,0.112238,32.907,-796.984777,-796.975646,-796.974702,-797.018594,8
135823,COC(C)S(N)(=O)=O,1.4519,67.16,-0.25794,0.0579,0.31584,0.135469,35.009,-798.202114,-798.192238,-798.191294,-798.236747,8
135824,COCCS(N)(=O)=O,-0.2489,67.9,-0.26123,0.06124,0.32247,0.135909,33.843,-798.19979,-798.190047,-798.189103,-798.235322,8
135825,C=CS(=O)(=O)COC,-2.9199,71.56,-0.2804,-0.03698,0.24342,0.122984,32.608,-780.921606,-780.912054,-780.91111,-780.957058,8
135826,C#CS(=O)(=O)COC,-3.3186,68.47,-0.28913,-0.02686,0.26227,0.099318,31.664,-779.675989,-779.666617,-779.665672,-779.711275,8
135827,COn1ccc(Cl)c1,-3.2771,73.14,-0.21742,0.02668,0.2441,0.104362,27.678,-784.148477,-784.140756,-784.139812,-784.181421,8
135828,COn1cc(Cl)cn1,1.8707,69.59,-0.24021,0.00557,0.24578,0.093284,26.053,-800.192868,-800.185425,-800.18448,-800.225726,8
135829,CON1CCNC1=S,3.1153,81.05,-0.20464,-0.00866,0.19598,0.129015,29.083,-740.000234,-739.992072,-739.991127,-740.033512,8
135830,CON1CCS1(=O)=O,1.0662,66.46,-0.25613,0.03767,0.2938,0.113093,29.759,-796.938425,-796.930023,-796.929079,-796.972014,8
135831,CON1C=C[SH]=C1[NH],0.0716,76.69,-0.19632,0.00359,0.19991,0.103269,28.86,-738.786147,-738.7782,-738.777256,-738.819042,8
135832,CON1[SH]=CC=C1[NH],-0.9373,77.15,-0.2088,-0.03669,0.17211,0.103204,28.396,-738.767795,-738.760082,-738.759138,-738.800146,8
135833,CO[N]C1=[SH]NC=C1,-2.9192,81.93,-0.17802,-0.00677,0.17125,0.102434,27.516,-738.78321,-738.775357,-738.774413,-738.8167,8
135834,CONc1ccsn1,0.4807,75.66,-0.21958,-0.02158,0.198,0.104053,27.714,-738.794066,-738.786326,-738.785382,-738.827173,8
135835,CO[N]C1=[SH]C=CN1,1.012,79.6,-0.18037,0.01005,0.19042,0.103177,29.163,-738.797154,-738.788883,-738.787939,-738.830925,8
135836,C=CN(OC)C(N)=S,-4.7441,84.17,-0.20658,-0.01993,0.18665,0.126124,32.892,-739.983818,-739.974605,-739.973661,-740.018248,8
135837,CON=CS(C)(=O)=O,-3.9218,71.65,-0.27241,-0.04261,0.2298,0.110272,32.68,-796.950827,-796.941122,-796.940178,-796.986482,8
135838,CON(C)S(C)(=O)=O,-0.4906,69.46,-0.25523,0.04045,0.29568,0.133861,34.843,-798.145049,-798.135148,-798.134204,-798.179868,8
135839,CONC(=S)N1CC1,1.0792,81.88,-0.2089,-0.02609,0.18281,0.126661,30.705,-739.950574,-739.941734,-739.94079,-739.985068,8
135840,CONC(=S)N(C)C,-2.09,85.72,-0.19786,-0.00313,0.19473,0.148985,34.634,-741.176024,-741.165769,-741.164825,-741.212204,8
135841,[CH2]C=NC(=S)NOC,-0.2201,85.12,-0.20864,-0.02985,0.17879,0.126237,32.567,-739.971971,-739.962521,-739.961577,-740.007249,8
135842,C=CS(=O)(=O)NOC,1.8572,68.48,-0.27701,-0.03905,0.23796,0.111275,32.173,-796.930448,-796.921108,-796.920164,-796.965558,8
135843,C#CS(=O)(=O)NOC,-1.1436,65.39,-0.28446,-0.02842,0.25604,0.088067,31.088,-795.688612,-795.679654,-795.678709,-795.722718,8
135844,COS(=O)(=O)C1CC1,1.846,67.33,-0.28425,0.05145,0.3357,0.125006,31.061,-780.937216,-780.92834,-780.927396,-780.97179,8
135845,COS(=O)(=O)C1CN1,-1.0208,64.36,-0.27563,0.04237,0.318,0.113633,30.147,-796.97327,-796.964607,-796.963663,-797.007379,8
135846,CC=CS(=O)(=O)OC,-1.8339,72.49,-0.28098,-0.02989,0.25109,0.12347,32.837,-780.953967,-780.944341,-780.943397,-780.989269,8
135847,C=C(C)S(=O)(=O)OC,-1.5458,69.39,-0.28985,-0.03052,0.25933,0.123615,32.964,-780.954328,-780.944907,-780.943963,-780.988857,8
135848,COS(=O)(=O)C(C)C,-1.4248,70.57,-0.28458,0.05564,0.34022,0.146813,35.075,-782.167316,-782.157182,-782.156238,-782.202978,8
135849,CC#CS(=O)(=O)OC,2.2111,71.13,-0.28347,-0.01814,0.26533,0.099938,31.65,-779.714295,-779.704482,-779.703538,-779.75212,8
135850,C=CCS(=O)(=O)OC,1.2158,70.67,-0.274,-0.0088,0.2652,0.123589,32.483,-780.94918,-780.939583,-780.938639,-780.985171,8
135851,C#CCS(=O)(=O)OC,-1.2148,66.43,-0.28207,0.01129,0.29336,0.099542,31.784,-779.714158,-779.704824,-779.70388,-779.749531,8
135852,COS(=O)(=O)C=CN,-4.0752,69.87,-0.23829,-0.00407,0.23422,0.113023,32.857,-797.010958,-797.001491,-797.000547,-797.045778,8
135853,COS(=O)(=O)C(C)N,-1.1401,67.49,-0.2582,0.05235,0.31055,0.135614,34.905,-798.205894,-798.195831,-798.194887,-798.241302,8
135854,COS(=O)(=O)CCN,1.3416,67.57,-0.25323,0.05612,0.30935,0.136556,33.842,-798.20377,-798.193807,-798.192863,-798.239763,8
135855,COS(=O)(=O)N1CC1,1.2681,64.17,-0.29052,0.0512,0.34172,0.113567,29.941,-796.977454,-796.968851,-796.967907,-797.011461,8
135856,COS(=O)(=O)N(C)C,1.1553,67.15,-0.26733,0.0647,0.33203,0.135934,33.802,-798.204946,-798.195078,-798.194134,-798.240116,8
135857,C=CNS(=O)(=O)OC,0.6059,67.87,-0.24331,0.01278,0.25609,0.112595,31.937,-797.00294,-796.99368,-796.992736,-797.037975,8
135858,CS(=O)(=O)C1CC1O,-5.2307,68.04,-0.27457,0.04497,0.31954,0.124149,32.353,-780.926397,-780.917558,-780.916614,-780.960229,8
135859,CS(=O)(=O)C1CCC1,3.8085,74.65,-0.2729,0.05486,0.32776,0.148654,32.185,-745.0102,-745.001343,-745.000398,-745.044503,8
135860,CS(=O)(=O)C1CCN1,-2.2364,72.17,-0.24007,0.04679,0.28686,0.13725300000000001,31.498,-761.049676,-761.040927,-761.039983,-761.083598,8
135861,CS(=O)(=O)C1CCO1,2.2268,67.77,-0.2588,0.03657,0.29537,0.124898,30.413,-780.933025,-780.924459,-780.923515,-780.966712,8
135862,CS(=O)(=O)C1CNC1,2.9339,70.83,-0.24469,0.04582,0.29051,0.137615,31.213,-761.045461,-761.036803,-761.035859,-761.079407,8
135863,CS(=O)(=O)C1COC1,-0.1722,67.34,-0.2645,0.04718,0.31168,0.124958,30.22,-780.926355,-780.917758,-780.916813,-780.96052,8
135864,CS(=O)(=O)CC1CC1,0.6165,75.59,-0.2717,0.05697,0.32867,0.147946,33.085,-745.009024,-744.999921,-744.998977,-745.043468,8
135865,CS(=O)(=O)CC1CN1,0.3653,71.71,-0.25998,0.05184,0.31182,0.136731,32.127,-761.048901,-761.039916,-761.038971,-761.083443,8
135866,CS(=O)(=O)CC1CO1,-1.0934,67.87,-0.27649,0.03991,0.3164,0.123902,31.355,-780.929047,-780.920163,-780.919218,-780.963549,8
135867,C=CC=CS(C)(=O)=O,-2.7847,85.15,-0.25946,-0.06316,0.1963,0.123734,32.614,-743.815729,-743.806577,-743.805633,-743.850055,8
135868,C#CC=CS(C)(=O)=O,-2.284,80.13,-0.26997,-0.06874,0.20123,0.099489,31.986,-742.580273,-742.571287,-742.570343,-742.614242,8
135869,C=CC(=C)S(C)(=O)=O,3.1929,77.58,-0.26381,-0.05377,0.21004,0.123442,32.944,-743.810556,-743.801411,-743.800466,-743.844621,8
135870,C#CC(=C)S(C)(=O)=O,2.7586,75.37,-0.26935,-0.05929,0.21006,0.099365,32.287,-742.578971,-742.570028,-742.569084,-742.612668,8
135871,C=CC#CS(C)(=O)=O,3.3984,82.19,-0.27132,-0.06533,0.20599,0.100329,31.411,-742.574472,-742.565244,-742.5643,-742.610347,8
135872,C#CC#CS(C)(=O)=O,-2.8407,81.91,-0.27599,-0.06653,0.20946,0.076808,30.396,-741.34487,-741.33622,-741.335275,-741.378693,8
135873,C=CCCS(C)(=O)=O,-3.0074,78.37,-0.26747,0.00428,0.27175,0.146868,34.376,-745.018782,-745.009069,-745.008125,-745.054192,8
135874,C#CCCS(C)(=O)=O,0.7244,73.01,-0.26464,0.03692,0.30156,0.122819,33.694,-743.783367,-743.773899,-743.772955,-743.81854,8
135875,CS(=O)(=O)C=CC#N,-1.9713,72.9,-0.30738,-0.09443,0.21295,0.089089,29.955,-758.680912,-758.672268,-758.671323,-758.714732,8
135876,C=C(C#N)S(C)(=O)=O,0.2905,69.45,-0.30772,-0.08497,0.22275,0.089022,30.192,-758.679711,-758.671111,-758.670167,-758.713294,8
135877,CS(=O)(=O)C#CC#N,1.9104,73.99,-0.31457,-0.09328,0.22129,0.066174,28.532,-757.438764,-757.430383,-757.429439,-757.472513,8
135878,CS(=O)(=O)CCC#N,1.4003,69.35,-0.30303,0.01156,0.31459,0.112641,31.623,-759.893352,-759.884236,-759.883292,-759.928061,8
135879,CS(=O)(=O)C=CC=O,-0.9397,72.31,-0.27614,-0.09838,0.17776,0.099565,30.802,-779.754462,-779.74549,-779.744545,-779.788936,8
135880,CS(=O)(=O)C=CCO,2.1995,72.69,-0.28018,-0.03642,0.24376,0.123258,33.465,-780.939899,-780.930273,-780.929329,-780.975177,8
135881,C=C(C=O)S(C)(=O)=O,2.2244,68.51,-0.27913,-0.09127,0.18786,0.099806,30.87,-779.755795,-779.747049,-779.746105,-779.789293,8
135882,C=C(CO)S(C)(=O)=O,-1.5926,69.87,-0.28182,-0.03791,0.24391,0.124119,32.935,-780.94491,-780.935866,-780.934922,-780.978571,8
135883,CS(=O)(=O)C#CC=O,0.6463,70.98,-0.29536,-0.09918,0.19618,0.076273,29.596,-778.507251,-778.498271,-778.497327,-778.542434,8
135884,CS(=O)(=O)C#CCO,2.1163,71.28,-0.28789,-0.02,0.26789,0.100229,32.035,-779.701013,-779.691544,-779.6906,-779.736922,8
135885,CS(=O)(=O)CCC=O,-0.409,69.78,-0.26715,-0.04055,0.2266,0.122723,32.546,-780.965086,-780.955567,-780.954623,-781.000733,8
135886,CS(=O)(=O)CCCO,1.9942,70.92,-0.25934,0.04414,0.30348,0.148045,34.124,-782.157821,-782.148386,-782.147441,-782.192368,8
135887,CS(=O)(=O)[CH]C(=N)N,4.6304,73.4,-0.22231,0.01093,0.23324,0.125565,34.155,-777.146315,-777.137197,-777.136253,-777.180166,8
135888,CS(=O)(=O)CC(=N)N,0.9224,70.24,-0.24456,0.0101,0.25466,0.125098,33.159,-777.146658,-777.137555,-777.136611,-777.180804,8
135889,CS(=O)(=O)CC=NO,-0.2832,70.21,-0.26252,-0.02111,0.24141,0.111279,32.564,-796.966373,-796.957033,-796.956089,-797.001455,8
135890,CS(=O)(=O)CC(N)=O,2.3314,65.57,-0.26112,0.00415,0.26527,0.112766,32.29,-797.051014,-797.042006,-797.041062,-797.085232,8
135891,CS(=O)(=O)CN1CC1,-1.0627,72.88,-0.25214,0.04984,0.30198,0.13586,32.133,-761.036335,-761.027335,-761.026391,-761.070792,8
135892,CS(=O)(=O)CN=CN,-1.3965,74.06,-0.2371,0.00815,0.24525,0.124197,33.646,-777.136579,-777.127011,-777.126067,-777.17155,8
135893,CS(=O)(=O)CNC=O,-1.6864,67.06,-0.26787,0.00614,0.27401,0.1126,31.55,-797.035447,-797.026258,-797.025314,-797.070706,8
135894,[CH2][N][N][CH]S(C)(=O)=O,3.6129,75.5,-0.2672,-0.07532,0.19188,0.099085,31.121,-775.888507,-775.879287,-775.878343,-775.924002,8
135895,C=NNCS(C)(=O)=O,3.0103,73.09,-0.23803,-0.01483,0.2232,0.12357,32.953,-777.098191,-777.088861,-777.087917,-777.132842,8
135896,C=CC(=O)S(C)(=O)=O,-1.6648,70.9,-0.26144,-0.09416,0.16728,0.099284,31.446,-779.759024,-779.749668,-779.748724,-779.794888,8
135897,C#CC(=O)S(C)(=O)=O,3.071,66.96,-0.27334,-0.1048,0.16854,0.075074,30.778,-778.512381,-778.503308,-778.502364,-778.547259,8
135898,C=CC(O)S(C)(=O)=O,-2.433,70.88,-0.26182,-0.01247,0.24935,0.123237,33.433,-780.948526,-780.939201,-780.938257,-780.982734,8
135899,C#CC(O)S(C)(=O)=O,-3.7089,67.79,-0.26701,-0.00436,0.26265,0.098551,33.367,-779.705226,-779.695715,-779.694771,-779.739726,8
135900,C=COCS(C)(=O)=O,-2.6847,70.78,-0.25201,0.02033,0.27234,0.123007,32.717,-780.935836,-780.926464,-780.92552,-780.970865,8
135901,C=NOCS(C)(=O)=O,4.0663,69.31,-0.26422,-0.03148,0.23274,0.11058,32.039,-796.95291,-796.943615,-796.94267,-796.988059,8
135902,CS(=O)(=O)N1CCC1,-3.7693,71.14,-0.26123,0.05578,0.31701,0.137484,31.04,-761.057758,-761.049063,-761.048119,-761.091585,8
135903,CS(=O)(=O)NC1CC1,2.3188,71.16,-0.27161,0.06543,0.33704,0.13683,32.434,-761.059371,-761.05053,-761.049586,-761.093392,8
135904,C=CCNS(C)(=O)=O,-2.3461,74.53,-0.26757,-0.00133,0.26624,0.135835,33.649,-761.068824,-761.059221,-761.058277,-761.104713,8
135905,C#CCNS(C)(=O)=O,4.0124,68.88,-0.28142,0.01968,0.3011,0.112011,32.954,-759.835696,-759.826513,-759.825569,-759.87003,8
135906,CS(=O)(=O)NCC#N,2.821,64.68,-0.29855,0.00561,0.30416,0.101551,30.926,-775.939072,-775.930131,-775.929186,-775.974137,8
135907,CS(=O)(=O)NCCN,-2.8022,70.91,-0.2462,0.06188,0.30808,0.14854,35.316,-778.323769,-778.31368,-778.312736,-778.360241,8
135908,CS(=O)(=O)NCC=O,-0.353,65.15,-0.26332,-0.03936,0.22396,0.111544,32.022,-797.014359,-797.005018,-797.004073,-797.04994,8
135909,CS(=O)(=O)NCCO,2.4469,67.21,-0.27268,0.05257,0.32525,0.136571,33.877,-798.205312,-798.195848,-798.194904,-798.240246,8
135910,CS(=O)(=O)NN1CC1,2.7556,69.15,-0.24126,0.06562,0.30688,0.124805,31.46,-777.06758,-777.058932,-777.057988,-777.101235,8
135911,C=CN(N)S(C)(=O)=O,-0.7211,72.06,-0.22828,0.01817,0.24645,0.124315,33.729,-777.091257,-777.081861,-777.080917,-777.125528,8
135912,C=CN(O)S(C)(=O)=O,0.1042,69.58,-0.23035,0.00667,0.23702,0.110519,33.546,-796.943043,-796.933528,-796.932584,-796.977563,8
135913,CS(=O)(=O)OC1CC1,0.656,67.52,-0.28096,0.05842,0.33938,0.124162,31.318,-780.942462,-780.933732,-780.932787,-780.976724,8
135914,C=CCOS(C)(=O)=O,-0.2106,69.53,-0.27303,-0.00174,0.27129,0.123521,32.414,-780.951708,-780.942397,-780.941453,-780.987119,8
135915,C#CCOS(C)(=O)=O,1.1911,67.12,-0.28212,0.00484,0.28696,0.099219,31.791,-779.716967,-779.707669,-779.706725,-779.752829,8
135916,CS(=O)(=O)OCCN,-1.2243,67.29,-0.24845,0.05536,0.30381,0.136497,33.833,-798.208342,-798.198596,-798.197652,-798.244181,8
135917,c1cc2cscc2[nH]1,2.0097,81.8,-0.18498,-0.01406,0.17092,0.095517,24.872,-684.486517,-684.480274,-684.47933,-684.516943,8
135918,c1cc2csnc2[nH]1,2.5968,77.14,-0.20863,-0.03205,0.17658,0.084365,23.266,-700.543659,-700.537816,-700.536872,-700.573725,8
135919,c1cc2nscc2[nH]1,3.8341,77.42,-0.21047,-0.03333,0.17714,0.084129,23.457,-700.538494,-700.532538,-700.531593,-700.568696,8
135920,c1nc2cscc2[nH]1,-0.1323,76.99,-0.20684,-0.02421,0.18263,0.08445,23.271,-700.54513,-700.539278,-700.538334,-700.575206,8
135921,c1n[nH]c2cscc12,-1.0785,77.13,-0.20321,-0.03855,0.16466,0.084069,23.534,-700.521035,-700.515008,-700.514063,-700.55135,8
135922,NC1CC1S(N)(=O)=O,-4.0961,67.04,-0.2575,0.05835,0.31585,0.126544,32.291,-777.109115,-777.100454,-777.09951,-777.142337,8
135923,NC1CC1S(=O)(=O)O,-6.2501,62.82,-0.26793,0.04455,0.31248,0.115202,29.777,-797.001252,-796.993535,-796.992591,-797.033212,8
135924,NC1Cc2cscc21,-1.6685,83.15,-0.22827,-0.0097,0.21857,0.117741,27.487,-685.628147,-685.621032,-685.620088,-685.659765,8
135925,NC1Cc2csnc21,-1.7032,78.78,-0.2412,-0.03194,0.20926,0.106062,26.42,-701.679301,-701.672327,-701.671383,-701.710858,8
135926,NC1Cc2nscc21,-2.779,78.79,-0.24361,-0.03126,0.21235,0.10606,26.391,-701.679057,-701.672128,-701.671184,-701.710531,8
135927,Nc1ccccc1Cl,-0.6802,80.08,-0.20048,-0.00196,0.19852,0.106586,25.78,-747.118401,-747.111754,-747.11081,-747.149521,8
135928,Nc1cccc(Cl)c1,-0.5134,80.93,-0.20258,-0.00221,0.20037,0.106422,25.947,-747.117952,-747.111241,-747.110297,-747.149212,8
135929,C=Cc1ccc(N)s1,-2.8536,94.53,-0.17472,-0.01704,0.15768,0.115157,29.163,-685.669391,-685.661559,-685.660615,-685.701805,8
135930,C=Cc1csc(N)c1,-1.8414,89.65,-0.17961,-0.01766,0.16195,0.114706,27.462,-685.66436,-685.657157,-685.656213,-685.696016,8
135931,Nc1ccc(Cl)cc1,-4.0829,81.49,-0.19628,-0.00357,0.19271,0.106427,25.948,-747.117001,-747.110255,-747.109311,-747.148286,8
135932,Nc1ccc(Cl)cn1,3.1583,77.59,-0.2096,-0.0229,0.1867,0.095085,24.577,-763.173296,-763.166794,-763.16585,-763.204461,8
135933,Nc1ccc(CO)s1,2.9893,80.65,-0.19567,-0.00157,0.1941,0.116051,30.708,-722.795407,-722.786903,-722.785959,-722.829126,8
135934,C=Cc1cc(N)ns1,0.3457,85.73,-0.20394,-0.04498,0.15896,0.104092,27.538,-701.728986,-701.721519,-701.720574,-701.761481,8
135935,Nc1cc(Cl)cn1O,3.6582,70.04,-0.18848,0.0302,0.21868,0.09304,28.984,-800.208979,-800.200986,-800.200041,-800.241675,8
135936,Nc1cc(Cl)c(N)o1,-2.7286,68.79,-0.14843,0.05947,0.2079,0.091002,25.798,-800.255578,-800.248276,-800.247332,-800.287812,8
135937,Nc1cc(Cl)c(N)s1,2.2148,84.55,-0.15618,0.0026,0.15878,0.087632,27.725,-1123.232652,-1123.224652,-1123.223707,-1123.266656,8
135938,Nc1cc(Cl)c(O)[nH]1,-5.688,68.45,-0.15455,0.04374,0.19829,0.091003,25.676,-800.252578,-800.245205,-800.244261,-800.285279,8
135939,Nc1cc(C=O)cs1,-4.038,79.91,-0.20014,-0.04487,0.15527,0.091556,27.063,-721.616706,-721.609247,-721.608303,-721.648892,8
135940,Nc1cc(CO)cs1,1.4626,79.65,-0.19613,0.00365,0.19978,0.116233,30.612,-722.796614,-722.788304,-722.78736,-722.829912,8
135941,[NH]C1=[SH]NC(C=O)=C1,0.4949,79.08,-0.2104,-0.08747,0.12293,0.079867,25.278,-737.645761,-737.638802,-737.637858,-737.677506,8
135942,Nc1cc(C=O)sn1,-2.3868,75.11,-0.22199,-0.0777,0.14429,0.08056,25.351,-737.67455,-737.667516,-737.666572,-737.7064,8
135943,Nc1cc(CO)sn1,0.2427,74.71,-0.21495,-0.01878,0.19617,0.105142,29.123,-738.858378,-738.850445,-738.849501,-738.891357,8
135944,C#Cc1csc(N)c1,1.2747,86.66,-0.19879,-0.01666,0.18213,0.092136,29.491,-684.436735,-684.428932,-684.427988,-684.468919,8
135945,C#Cc1ccc(N)s1,0.9361,90.72,-0.1821,-0.01445,0.16765,0.091121,28.593,-684.438062,-684.4304,-684.429455,-684.470107,8
135946,N#Cc1csc(N)c1,5.9627,79.8,-0.20818,-0.03275,0.17543,0.080881,26.39,-700.542252,-700.535003,-700.534059,-700.574143,8
135947,N#Cc1ccc(N)s1,7.21,83.13,-0.208,-0.03623,0.17177,0.081247,26.038,-700.544267,-700.537117,-700.536173,-700.576041,8
135948,Nc1c(Cl)ccn1O,2.3134,69.31,-0.1894,0.03276,0.22216,0.093101,28.87,-800.210005,-800.201977,-800.201033,-800.242743,8
135949,Nc1c(Cl)c[nH]c1O,3.3324,68.18,-0.15704,0.04604,0.20308,0.09112,25.776,-800.253586,-800.246344,-800.2454,-800.28561,8
135950,Nc1ccncc1Cl,-0.7146,75.46,-0.2268,-0.01104,0.21576,0.095296,24.432,-763.169741,-763.163288,-763.162344,-763.200788,8
135951,Nc1cc(N)c(O)s1,0.5179,76.91,-0.171,0.01939,0.19039,0.104359,31.65,-738.845494,-738.837023,-738.836079,-738.878052,8
135952,C#CC1=CC([NH])=[SH]N1,2.5601,86.49,-0.21303,-0.05503,0.158,0.080455,27.766,-700.46602,-700.458637,-700.457693,-700.497948,8
135953,N#CC1=CC([NH])=[SH]N1,-1.2651,79.28,-0.22043,-0.07194,0.14849,0.069073,24.665,-716.564708,-716.55787,-716.556926,-716.596364,8
135954,[NH]C1=C[CH]NS1(=O)=O,-2.5212,66.35,-0.25232,-0.07162,0.1807,0.080457,26.404,-774.732144,-774.725032,-774.724087,-774.763833,8
135955,NC1C=CNS1(=O)=O,-4.4863,65.64,-0.23051,-0.00329,0.22722,0.103558,29.458,-775.923467,-775.915436,-775.914492,-775.956455,8
135956,NC1CCNS1(=O)=O,5.0069,66.47,-0.25348,0.04861,0.30209,0.128242,30.28,-777.127907,-777.119734,-777.118789,-777.160783,8
135957,Nc1cc(O)c(N)s1,0.563,76.88,-0.17937,0.01408,0.19345,0.105293,30.769,-738.853651,-738.84553,-738.844586,-738.885918,8
135958,NC1C=COS1(=O)=O,-5.6601,62.04,-0.25009,-0.0093,0.24079,0.09107,28.618,-795.807859,-795.799964,-795.79902,-795.840665,8
135959,NC1CCOS1(=O)=O,5.1642,62.43,-0.27095,0.04677,0.31772,0.116076,28.831,-797.0173,-797.009503,-797.008559,-797.049766,8
135960,Nc1cc(O)sc1N,0.5111,76.69,-0.18022,0.00762,0.18784,0.104678,31.376,-738.849626,-738.841181,-738.840237,-738.882335,8
135961,C=Cc1sccc1N,0.1127,89.72,-0.19116,-0.02478,0.16638,0.117075,29.378,-685.67015,-685.66253,-685.661586,-685.702091,8
135962,C#Cc1sccc1N,0.4787,86.92,-0.1866,-0.02023,0.16637,0.091488,28.244,-684.442422,-684.434957,-684.434013,-684.474266,8
135963,N#Cc1sccc1N,1.2389,79.77,-0.21299,-0.04074,0.17225,0.081656,25.627,-700.54897,-700.542019,-700.541075,-700.580573,8
135964,Nc1ccsc1C=O,-2.3864,79.81,-0.20691,-0.04894,0.15797,0.092909,25.627,-721.631903,-721.625116,-721.624172,-721.663121,8
135965,Nc1ccsc1CO,-1.6555,78.89,-0.2018,-0.00882,0.19298,0.11647,30.305,-722.797352,-722.789088,-722.788144,-722.831039,8
135966,C#Cc1cc(N)ns1,-0.6033,82.9,-0.20968,-0.04388,0.1658,0.080151,26.817,-700.498353,-700.491209,-700.490265,-700.529976,8
135967,N#Cc1cc(N)ns1,4.6164,76.0,-0.22988,-0.06808,0.1618,0.069899,24.608,-716.60077,-716.594018,-716.593074,-716.632206,8
135968,[NH]C1=CC=[SH]N1C=O,1.9059,75.18,-0.22642,-0.05833,0.16809,0.081164,25.568,-737.657825,-737.650768,-737.649823,-737.68985,8
135969,[NH][C]1CCS(=O)(=O)N1,-1.544,65.76,-0.26604,0.00417,0.27021,0.104152,27.992,-775.953441,-775.94585,-775.944906,-775.986368,8
135970,Nc1cnccc1Cl,-1.5473,75.96,-0.21364,-0.02257,0.19107,0.094994,24.614,-763.165398,-763.1589,-763.157956,-763.196478,8
135971,Nc1cncc(Cl)c1,-3.0372,77.26,-0.21498,-0.02375,0.19123,0.0948,24.808,-763.16406,-763.157492,-763.156548,-763.195268,8
135972,C=Cc1ncc(N)s1,3.16,91.39,-0.18621,-0.03191,0.1543,0.103606,28.072,-701.724114,-701.716404,-701.71546,-701.756547,8
135973,Nc1cnc(C=O)s1,2.6534,80.58,-0.21662,-0.06391,0.15271,0.080341,25.578,-737.675991,-737.668885,-737.66794,-737.707778,8
135974,Nc1cnc(CO)s1,2.3043,76.6,-0.20524,-0.01323,0.19201,0.104801,29.379,-738.854255,-738.846118,-738.845174,-738.88755,8
135975,C#Cc1ncc(N)s1,3.4458,87.17,-0.19593,-0.03291,0.16302,0.079529,27.379,-700.489919,-700.482482,-700.481538,-700.521812,8
135976,N#Cc1ncc(N)s1,7.6446,79.79,-0.22181,-0.05643,0.16538,0.069412,25.023,-716.593172,-716.586196,-716.585252,-716.624807,8
135977,Nc1c[nH]c(O)c1Cl,2.109,67.77,-0.16509,0.04516,0.21025,0.091386,25.574,-800.256152,-800.249084,-800.24814,-800.287894,8
135978,Nc1cn(O)cc1Cl,-2.122,69.72,-0.19102,0.02862,0.21964,0.092995,29.156,-800.205048,-800.197017,-800.196072,-800.237737,8
135979,C=Cc1sncc1N,-2.5565,84.45,-0.209,-0.04513,0.16387,0.105469,28.204,-701.720356,-701.712866,-701.711921,-701.752309,8
135980,C#Cc1sncc1N,-1.961,82.39,-0.20361,-0.04252,0.16109,0.079959,26.951,-700.491679,-700.484429,-700.483485,-700.523425,8
135981,N#Cc1sncc1N,-1.6422,75.54,-0.22886,-0.06431,0.16455,0.069925,24.529,-716.595833,-716.589042,-716.588098,-716.627359,8
135982,Nc1cnsc1C=O,0.2426,75.03,-0.22031,-0.07149,0.14882,0.081089,24.666,-737.676732,-737.67004,-737.669096,-737.707961,8
135983,Nc1cnsc1CO,-2.0269,74.17,-0.20927,-0.02645,0.18282,0.105638,28.642,-738.851215,-738.843504,-738.84256,-738.883548,8
135984,NC1CNS(=O)(=O)C1,5.5846,66.58,-0.26476,0.04204,0.3068,0.128467,29.851,-777.130769,-777.122889,-777.121945,-777.16346,8
135985,Nc1coc(N)c1Cl,-0.3437,67.75,-0.16452,0.04997,0.21449,0.091802,27.517,-800.255242,-800.247613,-800.246669,-800.287413,8
135986,NC1COS(=O)(=O)C1,-5.8937,62.92,-0.27255,0.04064,0.31319,0.116116,28.767,-797.01533,-797.00758,-797.006636,-797.048148,8
135987,C#Cc1cc(N)cs1,-2.3716,88.07,-0.18887,-0.0271,0.16177,0.091337,28.429,-684.43758,-684.430079,-684.429135,-684.469446,8
135988,C=Cc1cscc1N,-0.5366,88.29,-0.20102,-0.02407,0.17695,0.116668,29.687,-685.667743,-685.659941,-685.658997,-685.700115,8
135989,C#Cc1cscc1N,1.0796,85.67,-0.19128,-0.01984,0.17144,0.091478,28.239,-684.440107,-684.432718,-684.431773,-684.471837,8
135990,N#Cc1cc(N)cs1,-6.2747,80.88,-0.21009,-0.05011,0.15998,0.081282,26.044,-700.542301,-700.535239,-700.534295,-700.573959,8
135991,N#Cc1cscc1N,-2.6346,78.85,-0.20994,-0.04189,0.16805,0.08135,25.92,-700.546217,-700.539228,-700.538284,-700.57779,8
135992,Nc1cscc1C=O,1.4775,79.49,-0.198,-0.05452,0.14348,0.092487,26.089,-721.625011,-721.618132,-721.617188,-721.656324,8
135993,Nc1cscc1CO,-0.4053,78.7,-0.19565,-0.00188,0.19377,0.117291,29.814,-722.801982,-722.794222,-722.793277,-722.83416,8
135994,C=Cc1cc(N)cs1,1.7479,91.85,-0.18308,-0.0291,0.15398,0.115269,29.113,-685.667845,-685.660052,-685.659108,-685.700493,8
135995,C=Cc1nc(N)cs1,-1.0154,88.08,-0.19724,-0.04543,0.15181,0.105027,28.738,-701.733602,-701.725962,-701.725018,-701.76581,8
135996,Nc1csc(C=O)c1,-5.4209,81.01,-0.20268,-0.06002,0.14266,0.09191,26.722,-721.618911,-721.611619,-721.610675,-721.650841,8
135997,Nc1csc(CO)c1,2.4839,79.49,-0.19658,-0.00553,0.19105,0.116509,30.351,-722.798437,-722.790233,-722.789289,-722.831683,8
135998,Nc1csc(C=O)n1,-4.3888,78.03,-0.21322,-0.07539,0.13783,0.080263,25.562,-737.673859,-737.666802,-737.665858,-737.70568,8
135999,Nc1csc(CO)n1,-2.6619,74.9,-0.20698,-0.02131,0.18567,0.104798,29.309,-738.862565,-738.854522,-738.853578,-738.89581,8
136000,C#Cc1nc(N)cs1,-1.8828,84.27,-0.19563,-0.04427,0.15136,0.079839,27.077,-700.496787,-700.489578,-700.488633,-700.528437,8
136001,N#Cc1nc(N)cs1,5.8574,77.18,-0.2184,-0.06877,0.14963,0.069603,24.841,-716.598757,-716.591955,-716.591011,-716.630202,8
136002,Nc1csc(N)c1Cl,-0.0273,83.93,-0.18583,0.00745,0.19328,0.090891,30.913,-1123.243046,-1123.234702,-1123.233757,-1123.276075,8
136003,Nc1csc(N)c1O,-0.6328,75.92,-0.18928,0.00971,0.19899,0.105419,30.786,-738.855772,-738.847691,-738.846747,-738.887908,8
136004,Nc1csc(O)c1N,-0.8743,75.98,-0.18758,0.01685,0.20443,0.104887,31.26,-738.850906,-738.8426,-738.841656,-738.883273,8
136005,C=Cc1nscc1N,-1.0187,84.7,-0.21111,-0.03837,0.17274,0.105471,28.204,-701.720595,-701.713212,-701.712268,-701.752373,8
136006,C#Cc1nscc1N,1.145,81.85,-0.20385,-0.03998,0.16387,0.079803,26.932,-700.488507,-700.481354,-700.480409,-700.520089,8
136007,N#Cc1nscc1N,-2.582,74.95,-0.22534,-0.06329,0.16205,0.069501,24.76,-716.592178,-716.585393,-716.584449,-716.623609,8
136008,Nc1csnc1C=O,2.6321,75.03,-0.21973,-0.07091,0.14882,0.079747,25.741,-737.659552,-737.652355,-737.65141,-737.691603,8
136009,Nc1csnc1CO,-0.3652,74.1,-0.22926,-0.02642,0.20284,0.105326,28.566,-738.849872,-738.842224,-738.84128,-738.882134,8
136010,NC1=CS(=O)(=O)C=C1,7.0168,69.13,-0.2227,-0.06216,0.16054,0.091144,27.064,-758.675173,-758.668091,-758.667147,-758.706607,8
136011,NC1=CS(=O)(=O)CC1,-6.8484,70.82,-0.23059,0.00388,0.23447,0.115906,29.731,-759.893133,-759.885322,-759.884378,-759.925528,8
136012,[NH][C]1CS(=O)(=O)CN1,2.3048,66.43,-0.25324,0.00262,0.25586,0.10401,28.139,-775.942174,-775.934632,-775.933688,-775.97438,8
136013,NC1=CS(=O)(=O)C=N1,-5.5991,65.77,-0.23476,-0.08151,0.15325,0.079422,25.971,-774.72862,-774.721664,-774.72072,-774.760083,8
136014,NC1=CS(=O)(=O)N=C1,8.0125,65.03,-0.2427,-0.08228,0.16042,0.079839,25.798,-774.736178,-774.729346,-774.728401,-774.767367,8
136015,NC1=CS(=O)(=O)NC1,7.2109,66.49,-0.23695,0.0005,0.23745,0.104719,29.005,-775.937686,-775.930041,-775.929096,-775.969873,8
136016,NC1=CS(=O)(=O)OC1,-8.0709,62.95,-0.24051,-0.00058,0.23993,0.091177,26.666,-795.822548,-795.815236,-795.814292,-795.855275,8
136017,Nc1ncccc1Cl,0.1535,76.34,-0.21334,-0.0214,0.19194,0.095248,24.422,-763.17516,-763.168737,-763.167792,-763.2062,8
136018,C=Cc1cnc(N)s1,-1.9128,88.62,-0.19059,-0.02589,0.1647,0.103883,25.76,-701.732149,-701.725367,-701.724423,-701.763404,8
136019,C=Cc1csc(N)n1,1.9257,86.58,-0.19566,-0.0156,0.18006,0.104113,27.731,-701.736114,-701.728724,-701.727779,-701.768067,8
136020,Nc1ncc(C=O)s1,5.2438,78.0,-0.22242,-0.05548,0.16694,0.080724,25.332,-737.683444,-737.676363,-737.675418,-737.715271,8
136021,Nc1ncc(CO)s1,-1.4698,76.35,-0.21108,-0.00893,0.20215,0.105181,29.261,-738.862905,-738.854899,-738.853955,-738.895844,8
136022,Nc1nc(C=O)cs1,-4.9991,75.29,-0.21913,-0.05522,0.16391,0.080315,25.664,-737.682027,-737.67493,-737.673986,-737.713837,8
136023,Nc1nc(CO)cs1,-2.1133,75.87,-0.21305,-0.00607,0.20698,0.104825,29.539,-738.86232,-738.854273,-738.853329,-738.895304,8
136024,C#Cc1csc(N)n1,0.0213,82.55,-0.20348,-0.01886,0.18462,0.079857,27.161,-700.500525,-700.493286,-700.492342,-700.53221,8
136025,C#Cc1cnc(N)s1,-2.1555,85.2,-0.20025,-0.02365,0.1766,0.080123,27.018,-700.503635,-700.496363,-700.495418,-700.535359,8
136026,N#Cc1csc(N)n1,6.2584,75.75,-0.22814,-0.04198,0.18616,0.069683,24.882,-716.605729,-716.598907,-716.597963,-716.637201,8
136027,N#Cc1cnc(N)s1,6.2091,77.9,-0.22794,-0.04633,0.18161,0.070099,24.58,-716.608387,-716.601573,-716.600629,-716.639895,8
136028,[NH][C]1NC=CS1(=O)=O,2.4484,65.33,-0.24984,-0.05798,0.19186,0.080579,26.738,-774.733909,-774.726661,-774.725717,-774.76574,8
136029,[NH][C]1NCCS1(=O)=O,-4.266,66.74,-0.25507,-0.01057,0.2445,0.104616,27.978,-775.940547,-775.933012,-775.932067,-775.972667,8
136030,C=Cc1scnc1N,0.5528,85.08,-0.19816,-0.03654,0.16162,0.105594,28.185,-701.730996,-701.723566,-701.722621,-701.762854,8
136031,C#Cc1scnc1N,-0.5299,82.57,-0.19506,-0.03486,0.1602,0.080083,26.931,-700.503044,-700.495805,-700.49486,-700.534782,8
136032,N#Cc1scnc1N,3.1202,75.51,-0.22285,-0.05583,0.16702,0.070209,24.338,-716.608478,-716.601748,-716.600803,-716.639975,8
136033,Nc1ncsc1C=O,-1.8693,75.09,-0.21749,-0.0606,0.15689,0.081573,26.379,-737.691469,-737.684073,-737.683129,-737.723971,8
136034,Nc1ncsc1CO,-0.1586,74.54,-0.2014,-0.02176,0.17964,0.105747,28.643,-738.861071,-738.853383,-738.852439,-738.893393,8
136035,Nc1[nH]cc(Cl)c1Cl,-3.0177,75.92,-0.20622,0.02231,0.22853,0.080481,27.992,-1184.652211,-1184.644273,-1184.643329,-1184.685619,8
136036,Nc1[nH]cc(Cl)c1O,1.5105,68.31,-0.19566,0.03782,0.23348,0.094111,29.02,-800.264417,-800.256384,-800.25544,-800.297113,8
136037,Nc1[nH]cc(O)c1Cl,-3.8721,67.64,-0.16486,0.04341,0.20827,0.091983,27.293,-800.26133,-800.253703,-800.252759,-800.29358,8
136038,[NH]C1=[SH]C=C(C=O)N1,0.148,79.11,-0.21596,-0.07327,0.14269,0.081311,26.384,-737.673083,-737.665904,-737.66496,-737.705058,8
136039,C#CC1=C[SH]=C([NH])N1,2.1574,84.57,-0.19954,-0.03148,0.16806,0.080632,28.125,-700.48943,-700.481953,-700.481008,-700.521449,8
136040,C#CC1=CNC([NH])=[SH]1,1.4362,85.6,-0.19919,-0.02516,0.17403,0.080944,27.975,-700.490963,-700.48351,-700.482566,-700.522936,8
136041,N#CC1=C[SH]=C([NH])N1,-1.873,77.96,-0.22233,-0.05604,0.16629,0.070306,25.987,-716.590847,-716.583738,-716.582794,-716.6227,8
136042,N#CC1=CNC([NH])=[SH]1,2.8659,78.37,-0.22359,-0.04828,0.17531,0.070884,25.583,-716.594265,-716.587255,-716.586311,-716.626032,8
136043,Nc1[nH]c(O)cc1Cl,-2.4369,68.02,-0.1541,0.04269,0.19679,0.091094,25.634,-800.255357,-800.248054,-800.247109,-800.28772,8
136044,C=Cc1csnc1N,-1.9181,84.58,-0.21347,-0.03299,0.18048,0.105713,28.045,-701.729181,-701.721857,-701.720913,-701.760918,8
136045,C#Cc1csnc1N,-2.3475,81.44,-0.20956,-0.03349,0.17607,0.080193,26.69,-700.501293,-700.494217,-700.493273,-700.532829,8
136046,N#Cc1csnc1N,1.4595,74.72,-0.23152,-0.05622,0.1753,0.070011,24.405,-716.606082,-716.599404,-716.59846,-716.637457,8
136047,Nc1nscc1C=O,-0.4106,75.04,-0.22104,-0.06625,0.15479,0.081137,24.619,-737.68569,-737.679104,-737.678159,-737.716767,8
136048,Nc1nscc1CO,0.6552,74.02,-0.22938,-0.02277,0.20661,0.105586,28.431,-738.858027,-738.850415,-738.849471,-738.890321,8
136049,[NH]C1=C[CH]S(=O)(=O)N1,1.8906,65.93,-0.27153,-0.07577,0.19576,0.0802,24.581,-774.740952,-774.734474,-774.73353,-774.77188,8
136050,Nc1occ(Cl)c1N,1.1954,68.7,-0.19212,0.0254,0.21752,0.09439,28.411,-800.256546,-800.248783,-800.247839,-800.288866,8
136051,Nc1scc2c1CC2,0.0955,84.78,-0.17685,0.01623,0.19308,0.116221,27.614,-685.632601,-685.625298,-685.624354,-685.664324,8
136052,[NH]C1=[SH]C=C2CCN21,-2.9388,81.23,-0.18838,0.01018,0.19856,0.105934,26.355,-701.693273,-701.686197,-701.685252,-701.725609,8
136053,Nc1scc2c1NC2,0.4046,81.13,-0.19699,-0.00138,0.19561,0.106168,27.616,-701.666909,-701.659652,-701.658708,-701.698531,8
136054,Nc1scc2c1OC2,1.0449,76.31,-0.19655,-0.00168,0.19487,0.093632,26.76,-721.540833,-721.533693,-721.532749,-721.572408,8
136055,Nc1scc2c1CN2,1.0422,80.73,-0.16551,0.02199,0.1875,0.103992,26.155,-701.662519,-701.655532,-701.654588,-701.69393,8
136056,Nc1scc2c1CO2,0.9563,76.2,-0.19257,0.00641,0.19898,0.093655,26.957,-721.545263,-721.538133,-721.537189,-721.576757,8
136057,C=Cc1ccsc1N,0.2509,88.33,-0.18939,-0.0125,0.17689,0.116783,29.606,-685.667017,-685.659313,-685.658369,-685.699051,8
136058,C#Cc1ccsc1N,-0.1238,85.47,-0.19405,-0.00851,0.18554,0.092279,29.439,-684.440531,-684.432807,-684.431863,-684.472508,8
136059,N#Cc1ccsc1N,3.3608,78.68,-0.2096,-0.01985,0.18975,0.081293,25.985,-700.547815,-700.540757,-700.539813,-700.579462,8
136060,Nc1sccc1C=O,2.0332,78.98,-0.20271,-0.03571,0.167,0.09249,25.865,-721.629929,-721.623128,-721.622183,-721.661109,8
136061,Nc1sccc1CO,-1.3338,78.71,-0.20567,-0.00131,0.20436,0.116348,30.444,-722.795098,-722.786768,-722.785824,-722.828376,8
136062,Nc1scc(Cl)c1N,-1.9416,84.49,-0.19951,-0.00998,0.18953,0.091223,30.251,-1123.241823,-1123.23366,-1123.232716,-1123.274774,8
136063,[NH]C1=[SH]C=CN1C=O,2.5311,73.99,-0.2211,-0.03956,0.18154,0.081665,25.621,-737.677436,-737.670465,-737.669521,-737.709192,8
136064,Nc1scc(O)c1N,-0.2811,76.07,-0.18626,0.01153,0.19779,0.104901,31.273,-738.853312,-738.84504,-738.844096,-738.885637,8
136065,C=Cc1ncsc1N,0.2324,84.6,-0.19977,-0.02185,0.17792,0.105198,28.496,-701.723594,-701.716074,-701.71513,-701.755522,8
136066,C#Cc1ncsc1N,0.5902,81.89,-0.19629,-0.01358,0.18271,0.079635,27.279,-700.493119,-700.485799,-700.484854,-700.524857,8
136067,N#Cc1ncsc1N,4.324,75.11,-0.22426,-0.03351,0.19075,0.069621,24.845,-716.599412,-716.592554,-716.59161,-716.630935,8
136068,Nc1scnc1C=O,-2.4189,75.48,-0.21816,-0.0426,0.17556,0.080915,24.755,-737.685504,-737.678889,-737.677945,-737.716579,8
136069,Nc1scnc1CO,-1.7946,75.14,-0.2135,-0.01598,0.19752,0.104481,29.513,-738.850032,-738.841824,-738.840879,-738.883389,8
136070,Nc1snc2c1CO2,2.1446,71.47,-0.21568,-0.00704,0.20864,0.081568,24.481,-737.60509,-737.598505,-737.597561,-737.636119,8
136071,[NH]C1=[SH]NC2=C1CC2,-1.9982,83.36,-0.19274,-0.02208,0.17066,0.104673,25.818,-701.665916,-701.659062,-701.658118,-701.697327,8
136072,[NH]C1=[SH]NC2=C1OC2,1.1793,75.55,-0.18889,-0.03479,0.1541,0.08032,24.642,-737.559799,-737.553059,-737.552115,-737.591306,8
136073,C#CC1=CN[SH]=C1[NH],2.6064,83.38,-0.19671,-0.03127,0.16544,0.079605,26.741,-700.464574,-700.457357,-700.456413,-700.496425,8
136074,N#CC1=CN[SH]=C1[NH],6.3869,76.8,-0.22272,-0.04927,0.17345,0.069523,24.41,-716.570786,-716.563993,-716.563049,-716.602434,8
136075,[NH]C1=[SH]NC=C1C=O,5.4155,77.36,-0.21781,-0.04332,0.17449,0.079976,25.182,-737.643511,-737.636476,-737.635532,-737.675482,8
136076,NCc1cc(Cl)c[nH]1,4.1067,76.73,-0.20269,0.03301,0.2357,0.119115,28.405,-764.335395,-764.32769,-764.326746,-764.368115,8
136077,NCc1cc(Cl)co1,-2.1147,72.35,-0.22642,0.00347,0.22989,0.106057,27.375,-784.198084,-784.190399,-784.189454,-784.23125,8
136078,NCc1cc(Cl)cs1,-2.4283,87.82,-0.22632,-0.0162,0.21012,0.103008,29.088,-1107.185081,-1107.177075,-1107.176131,-1107.218639,8
136079,NCc1ccc(N)s1,-0.4942,84.19,-0.18432,0.01036,0.19468,0.128964,31.277,-702.915387,-702.906875,-702.905931,-702.948779,8
136080,NCc1ccc(O)s1,0.8563,79.16,-0.19784,0.00588,0.20372,0.116222,30.357,-722.791245,-722.782766,-722.781822,-722.824915,8
136081,NCc1cc(N)cs1,0.4536,83.63,-0.18827,0.00539,0.19366,0.129146,31.175,-702.918904,-702.910577,-702.909633,-702.951968,8
136082,NCc1cc(O)cs1,-0.1604,79.01,-0.20318,0.00048,0.20366,0.116698,30.029,-722.796995,-722.788952,-722.788008,-722.829835,8
136083,NCC1=[SH]NC(=O)[CH]1,5.096,76.3,-0.2107,-0.02405,0.18665,0.105152,28.846,-738.860793,-738.85287,-738.851926,-738.893582,8
136084,NCc1cc(O)sn1,0.2211,74.56,-0.23389,-0.01132,0.22257,0.104938,29.03,-738.848722,-738.840718,-738.839774,-738.881778,8
136085,NCc1cc(=O)s[nH]1,6.6068,76.58,-0.2116,-0.02215,0.18945,0.105224,28.994,-738.860763,-738.852817,-738.851872,-738.893699,8
136086,NCc1ccsc1N,-0.3981,82.63,-0.19933,0.00553,0.20486,0.128978,31.216,-702.915234,-702.906731,-702.905787,-702.948678,8
136087,NCc1ccsc1O,-0.1751,78.44,-0.20487,0.0038,0.20867,0.116358,30.336,-722.791758,-722.783425,-722.78248,-722.825066,8
136088,NCC1=[SH]C(=O)N[CH]1,-3.4787,75.66,-0.21091,0.00448,0.21539,0.105714,28.665,-738.878343,-738.870488,-738.869544,-738.911199,8
136089,NCc1c[nH]cc1Cl,-1.7203,75.0,-0.2106,0.03476,0.24536,0.118735,28.832,-764.328522,-764.320642,-764.319698,-764.361499,8
136090,NCC1=[SH]C(=O)N[CH]1,-3.4786,75.66,-0.21091,0.00448,0.21539,0.105714,28.665,-738.878343,-738.870488,-738.869544,-738.911199,8
136091,NCc1c[nH]sc1=O,-0.7896,75.73,-0.22325,-0.03295,0.1903,0.105357,28.844,-738.853422,-738.845484,-738.844539,-738.886221,8
136092,NCC1CNS1(=O)=O,-2.7754,66.58,-0.24837,0.04412,0.29249,0.128084,30.232,-777.115229,-777.107086,-777.106141,-777.147991,8
136093,NCc1cnsc1O,-1.5732,73.93,-0.23241,-0.01556,0.21685,0.104994,28.886,-738.843384,-738.835289,-738.834345,-738.876741,8
136094,NCc1cocc1Cl,0.8389,70.49,-0.22884,0.00832,0.23716,0.106315,27.297,-784.194427,-784.186848,-784.185904,-784.227234,8
136095,NCC1COS1(=O)=O,-4.3113,62.75,-0.25772,0.02484,0.28256,0.115999,28.937,-797.001605,-796.993696,-796.992752,-797.034339,8
136096,NCc1cscc1Cl,-0.1874,85.84,-0.23854,-0.02012,0.21842,0.10293,29.125,-1107.182113,-1107.174059,-1107.173115,-1107.215809,8
136097,NCc1cscc1N,-1.3752,82.11,-0.20142,0.0025,0.20392,0.129335,30.923,-702.916724,-702.908548,-702.907604,-702.949459,8
136098,NCc1cscc1O,-0.35,78.29,-0.20976,-0.00039,0.20937,0.116673,30.074,-722.794484,-722.786406,-722.785461,-722.82733,8
136099,NCc1csc(N)c1,-0.0635,83.4,-0.19147,0.00801,0.19948,0.128584,31.546,-702.914229,-702.905596,-702.904652,-702.948165,8
136100,NCc1csc(O)c1,-0.4416,78.91,-0.20312,0.00659,0.20971,0.116078,30.482,-722.792402,-722.783936,-722.782992,-722.826137,8
136101,NCc1csc(=O)[nH]1,4.6613,75.01,-0.21366,0.00189,0.21555,0.105354,28.878,-738.876488,-738.8685,-738.867556,-738.909637,8
136102,NCc1csc(=O)[nH]1,4.661,75.01,-0.21366,0.00189,0.21555,0.105354,28.878,-738.876488,-738.8685,-738.867556,-738.909637,8
136103,NCc1cs[nH]c1=O,-1.6664,75.13,-0.22101,-0.03,0.19101,0.105166,28.727,-738.858494,-738.850519,-738.849575,-738.891475,8
136104,NCC1CS(=O)(=O)N1,-4.7062,66.53,-0.25646,0.04415,0.30061,0.127406,30.655,-777.113175,-777.10483,-777.103886,-777.146419,8
136105,NCC1CS(=O)(=O)O1,-4.9636,62.91,-0.2643,0.02494,0.28924,0.115064,29.533,-797.0013,-796.99305,-796.992106,-797.035116,8
136106,NCc1ncc(O)s1,0.1727,75.37,-0.2181,-0.01463,0.20347,0.104069,27.56,-738.846081,-738.838329,-738.837385,-738.879315,8
136107,NCc1nc(O)cs1,-1.9759,74.78,-0.20912,-0.01578,0.19334,0.105394,28.736,-738.864133,-738.856373,-738.855429,-738.896639,8
136108,NCc1ncsc1O,0.9971,74.71,-0.22516,-0.01761,0.20755,0.104546,29.27,-738.845079,-738.83683,-738.835886,-738.878709,8
136109,NCc1[nH]ccc1Cl,2.3371,75.7,-0.20701,0.02784,0.23485,0.118605,28.795,-764.329387,-764.32144,-764.320495,-764.362779,8
136110,NCc1nocc1Cl,0.9836,66.48,-0.24915,-0.02294,0.22621,0.094196,26.377,-800.218926,-800.211437,-800.210493,-800.251739,8
136111,NCc1nscc1Cl,-0.72,81.66,-0.24316,-0.04002,0.20314,0.09113,28.072,-1123.233154,-1123.225267,-1123.224323,-1123.266629,8
136112,NCc1nscc1O,-0.5468,73.92,-0.22797,-0.02234,0.20563,0.104946,28.985,-738.846967,-738.83908,-738.838136,-738.879566,8
136113,NCc1occc1Cl,1.3283,71.44,-0.22497,0.00415,0.22912,0.106142,27.31,-784.198048,-784.190396,-784.189451,-784.231235,8
136114,NCc1oncc1Cl,-0.332,67.47,-0.2552,-0.02611,0.22909,0.094177,26.283,-800.220561,-800.213003,-800.212059,-800.254059,8
136115,NCc1sccc1Cl,1.3961,86.12,-0.23149,-0.02014,0.21135,0.102889,29.141,-1107.181601,-1107.173478,-1107.172534,-1107.215499,8
136116,NCc1sccc1N,1.2874,82.77,-0.18488,0.00417,0.18905,0.129941,30.495,-702.921752,-702.913772,-702.912828,-702.95417,8
136117,NCc1sccc1O,-1.5722,78.67,-0.20582,-0.00112,0.2047,0.11664,29.927,-722.79566,-722.787597,-722.786653,-722.828554,8
136118,NCc1scnc1O,-0.2366,74.05,-0.21703,-0.02491,0.19212,0.105315,28.649,-738.856977,-738.849024,-738.84808,-738.890232,8
136119,NCc1sncc1Cl,-0.9925,81.45,-0.24899,-0.04077,0.20822,0.091337,27.917,-1123.231695,-1123.223749,-1123.222805,-1123.265487,8
136120,NCc1sncc1O,3.2708,74.16,-0.22315,-0.02162,0.20153,0.105046,28.78,-738.846202,-738.838274,-738.837329,-738.879029,8
136121,N#CCc1cccs1,-3.1139,78.03,-0.24564,-0.02738,0.21826,0.093607,26.077,-684.485833,-684.478599,-684.477655,-684.519002,8
136122,NCCc1cccs1,-1.8203,85.77,-0.21238,0.00487,0.21725,0.140807,30.144,-686.866926,-686.858844,-686.857899,-686.900177,8
136123,N#CCc1ccns1,0.913,73.42,-0.27467,-0.0497,0.22497,0.081988,22.871,-700.535523,-700.529348,-700.528404,-700.566616,8
136124,NCCc1ccns1,2.4416,80.61,-0.24376,-0.02604,0.21772,0.129154,28.998,-702.918977,-702.910857,-702.909913,-702.953298,8
136125,N#CCc1ccsc1,2.4733,78.01,-0.24887,-0.02367,0.2252,0.093544,26.118,-684.487702,-684.480497,-684.479552,-684.520682,8
136126,NCCc1ccsc1,0.8502,84.98,-0.22768,-0.00445,0.22323,0.140598,30.275,-686.866576,-686.85832,-686.857376,-686.900477,8
136127,N#CCc1ccsn1,2.5168,73.72,-0.27059,-0.04576,0.22483,0.081786,24.97,-700.541296,-700.534282,-700.533338,-700.574174,8
136128,NCCc1ccsn1,-0.3936,80.88,-0.23698,-0.02598,0.211,0.128979,29.093,-702.920248,-702.912182,-702.911238,-702.954186,8
136129,N#CCc1cncs1,1.5987,73.7,-0.26478,-0.04392,0.22086,0.082171,24.891,-700.539807,-700.532772,-700.531828,-700.572542,8
136130,NCCc1cncs1,1.7796,81.0,-0.23681,-0.02195,0.21486,0.129204,29.09,-702.922291,-702.914179,-702.913235,-702.956169,8
136131,N#CCc1cnns1,0.6151,70.05,-0.27501,-0.07447,0.20054,0.069558,24.32,-716.562137,-716.555116,-716.554172,-716.595157,8
136132,N#CCc1cnsc1,-1.249,73.6,-0.27104,-0.04606,0.22498,0.081913,24.888,-700.536823,-700.529778,-700.528834,-700.570008,8
136133,NCCc1cnsc1,-2.4159,80.54,-0.24125,-0.02705,0.2142,0.128969,29.041,-702.917864,-702.909742,-702.908797,-702.952094,8
136134,N#CCc1cnsn1,-1.2275,68.97,-0.28362,-0.07173,0.21189,0.070116,23.797,-716.59186,-716.584968,-716.584024,-716.625521,8
136135,N#CCc1cscn1,-3.4516,74.06,-0.26463,-0.04192,0.22271,0.08199,24.973,-700.543675,-700.536648,-700.535704,-700.576502,8
136136,NCCc1cscn1,-0.1138,81.24,-0.23389,-0.02175,0.21214,0.129087,29.138,-702.924418,-702.916358,-702.915413,-702.958072,8
136137,N#CCc1csnn1,0.4729,69.85,-0.27796,-0.07087,0.20709,0.069338,24.366,-716.568337,-716.561369,-716.560425,-716.600962,8
136138,N#CCc1nccs1,3.0233,73.76,-0.25917,-0.04074,0.21843,0.081864,25.05,-700.543262,-700.536174,-700.53523,-700.576536,8
136139,NCCc1nccs1,-2.1521,81.59,-0.22796,-0.00961,0.21835,0.129316,29.036,-702.926308,-702.918423,-702.917479,-702.95942,8
136140,N#CCc1ncns1,0.9547,68.81,-0.28999,-0.05993,0.23006,0.070274,23.852,-716.596603,-716.589687,-716.588743,-716.629443,8
136141,N#CCc1ncsn1,3.7033,69.63,-0.29313,-0.06321,0.22992,0.070351,23.79,-716.597994,-716.591163,-716.590219,-716.630631,8
136142,N#CCc1nncs1,1.3866,69.8,-0.28477,-0.05877,0.226,0.06979,24.123,-716.57248,-716.565555,-716.564611,-716.605261,8
136143,C=CC(N)S(N)(=O)=O,-4.3186,70.48,-0.25578,-0.01765,0.23813,0.124912,34.146,-777.11733,-777.107974,-777.107029,-777.151394,8
136144,C#CC(N)S(N)(=O)=O,-0.6247,66.75,-0.26496,0.01034,0.2753,0.10099,33.401,-775.884806,-775.875524,-775.87458,-775.918765,8
136145,NCC=CS(N)(=O)=O,2.7032,71.98,-0.24956,-0.02389,0.22567,0.125298,33.663,-777.11696,-777.107389,-777.106444,-777.152035,8
136146,C=C(CN)S(N)(=O)=O,2.1527,69.9,-0.243,-0.03099,0.21201,0.12566,33.611,-777.11624,-777.107065,-777.106121,-777.150137,8
136147,NCC#CS(N)(=O)=O,4.93,70.92,-0.26216,-0.0105,0.25166,0.102343,30.187,-775.877657,-775.869233,-775.868289,-775.911269,8
136148,NCCCS(N)(=O)=O,-2.4401,70.69,-0.24271,0.0563,0.29901,0.149499,34.95,-778.329467,-778.319847,-778.318903,-778.364453,8
136149,C=CC(N)S(=O)(=O)O,-2.4696,66.24,-0.26337,-0.01616,0.24721,0.11266,32.941,-797.003133,-796.993888,-796.992944,-797.037436,8
136150,C#CC(N)S(=O)(=O)O,-2.0789,63.05,-0.26931,0.00233,0.27164,0.088528,32.247,-795.767744,-795.758684,-795.757739,-795.801536,8
136151,NCC=CS(=O)(=O)O,3.3847,68.12,-0.25404,-0.03453,0.21951,0.112747,32.603,-797.002432,-796.992992,-796.992048,-797.037626,8
136152,C=C(CN)S(=O)(=O)O,2.36,65.69,-0.24614,-0.03841,0.20773,0.113152,32.536,-797.00342,-796.994318,-796.993374,-797.03746,8
136153,NCC#CS(=O)(=O)O,3.973,66.92,-0.26371,-0.02065,0.24306,0.089823,31.082,-795.761995,-795.752801,-795.751856,-795.798177,8
136154,NCCCS(=O)(=O)O,1.2065,66.24,-0.23983,0.04572,0.28555,0.137313,33.74,-798.217616,-798.20819,-798.207246,-798.252211,8
136155,C=CS(=O)(=O)C=CN,-4.3231,77.46,-0.23408,-0.02776,0.20632,0.11308,32.703,-759.863077,-759.854016,-759.853072,-759.897057,8
136156,C#CS(=O)(=O)C=CN,4.974,74.47,-0.24098,-0.02522,0.21576,0.089474,31.826,-758.61989,-758.611008,-758.610063,-758.653566,8
136157,N#CS(=O)(=O)C=CN,-8.0417,69.19,-0.26342,-0.0466,0.21682,0.078694,30.202,-774.720878,-774.712148,-774.711204,-774.754623,8
136158,NC=CS(=O)(=O)C=O,-5.1175,68.72,-0.24637,-0.05453,0.19184,0.088384,31.459,-795.804916,-795.795558,-795.794613,-795.83985,8
136159,NC=CS(=O)(=O)CO,-4.3957,70.33,-0.23921,-0.00541,0.2338,0.113307,33.034,-797.003853,-796.994609,-796.993665,-797.03814,8
136160,[NH][CH]n1ccc(=O)s1,-1.5722,78.2,-0.23833,-0.06468,0.17365,0.08129,25.974,-737.658407,-737.651125,-737.650181,-737.690766,8
136161,[NH][CH]N1CCS1(=O)=O,2.4843,66.61,-0.2589,-0.00159,0.25731,0.103309,27.927,-775.919348,-775.911247,-775.910303,-775.953306,8
136162,[NH][CH]n1ccsc1=O,-2.6375,72.5,-0.23479,-0.03131,0.20348,0.082113,25.348,-737.68171,-737.674816,-737.673872,-737.71331,8
136163,[NH][CH]N1CS(=O)(=O)C1,0.7675,68.5,-0.25323,0.00272,0.25595,0.102721,26.09,-775.906385,-775.899178,-775.898234,-775.938621,8
136164,[NH][CH]N1[SH]=C[CH]C1=O,4.9844,73.14,-0.23978,-0.05869,0.18109,0.081665,25.348,-737.661924,-737.654937,-737.653993,-737.693704,8
136165,N=CNc1cccs1,-2.0168,83.03,-0.20455,-0.01584,0.18871,0.105539,25.697,-701.724029,-701.717392,-701.716448,-701.755163,8
136166,N=C(N)c1cccs1,-0.576,81.7,-0.22579,-0.0346,0.19119,0.106128,27.859,-701.740799,-701.733495,-701.732551,-701.772866,8
136167,N=CNc1ccsc1,-1.8173,84.3,-0.20784,-0.01919,0.18865,0.105419,25.716,-701.727952,-701.721182,-701.720238,-701.759655,8
136168,N=C(N)c1ccsc1,-0.8654,80.84,-0.22637,-0.02354,0.20283,0.106105,27.859,-701.73964,-701.732376,-701.731432,-701.771723,8
136169,C#CS(=O)(=O)NC=N,0.8132,64.73,-0.28135,-0.03976,0.24159,0.078185,29.529,-774.672689,-774.664248,-774.663304,-774.706315,8
136170,C=CS(=O)(=O)C(=N)N,-0.4634,69.32,-0.26604,-0.05579,0.21025,0.101776,31.448,-775.925222,-775.916507,-775.915562,-775.958921,8
136171,C#CS(=O)(=O)C(=N)N,0.4697,66.5,-0.27308,-0.05477,0.21831,0.077915,30.704,-774.678658,-774.670072,-774.669128,-774.712175,8
136172,NC(=O)c1cccs1,0.9245,76.17,-0.24214,-0.04305,0.19909,0.093013,25.58,-721.646449,-721.639505,-721.638561,-721.678535,8
136173,NC(=O)c1ccns1,1.5215,70.99,-0.2665,-0.06335,0.20315,0.081398,24.389,-737.695165,-737.688408,-737.687464,-737.727058,8
136174,NC(=O)c1ccsc1,0.5935,75.49,-0.24306,-0.03062,0.21244,0.092977,25.612,-721.645721,-721.638822,-721.637878,-721.677765,8
136175,NC(=O)c1ccsn1,-1.7045,71.38,-0.25465,-0.0538,0.20085,0.082043,26.059,-737.701925,-737.694781,-737.693837,-737.73401,8
136176,NC(=O)c1cncs1,0.3022,71.68,-0.25945,-0.05788,0.20157,0.081488,24.47,-737.699177,-737.692391,-737.691447,-737.731137,8
136177,NC(=O)c1cnsc1,-0.7876,71.25,-0.26091,-0.05189,0.20902,0.081365,24.423,-737.695349,-737.688608,-737.687663,-737.727364,8
136178,NC(=O)c1cscn1,1.7384,71.68,-0.25126,-0.04372,0.20754,0.082142,26.059,-737.706631,-737.699495,-737.698551,-737.738652,8
136179,NC(=O)c1nccs1,-1.4996,72.07,-0.25651,-0.05799,0.19852,0.082164,26.066,-737.706764,-737.699574,-737.69863,-737.738829,8
136180,C=CS(=O)(=O)C(N)=O,0.2098,65.41,-0.26226,-0.05227,0.20999,0.089152,30.894,-795.826391,-795.817581,-795.816637,-795.860447,8
136181,C#CS(=O)(=O)C(N)=O,-1.0872,62.58,-0.27521,-0.05247,0.22274,0.065461,29.946,-794.578701,-794.570079,-794.569135,-794.612549,8
136182,C=CC1CN1C(N)=S,-4.168,89.51,-0.20738,-0.02415,0.18323,0.127675,31.218,-702.886391,-702.877772,-702.876828,-702.920478,8
136183,C#CC1CN1C(N)=S,0.6386,83.89,-0.21292,-0.0248,0.18812,0.10368,30.387,-701.649757,-701.641397,-701.640453,-701.683368,8
136184,N#CC1CN1C(N)=S,-2.7765,78.09,-0.22901,-0.04151,0.1875,0.093303,28.303,-717.754128,-717.746137,-717.745193,-717.787615,8
136185,NC(=S)N1CC1C=O,-1.5612,77.25,-0.2125,-0.04623,0.16627,0.103804,29.224,-738.826626,-738.818308,-738.817364,-738.860242,8
136186,NC(=S)N1CC1CO,6.5898,82.56,-0.19366,0.00398,0.19764,0.128028,29.458,-740.013416,-740.005408,-740.004464,-740.046432,8
136187,NC(=S)N1CCC1=O,-2.6998,78.94,-0.21818,-0.04596,0.17222,0.105972,27.872,-738.887399,-738.879681,-738.878737,-738.920179,8
136188,NC(=S)n1cccc1,-1.7452,85.12,-0.21928,-0.04955,0.16973,0.107234,27.007,-701.746713,-701.739624,-701.73868,-701.77863,8
136189,NC(=S)N1CC=CC1,4.4404,84.16,-0.19465,0.00328,0.19793,0.129389,27.463,-702.927827,-702.920403,-702.919459,-702.960276,8
136190,NC(=S)N1C=CCC1,-3.7884,89.52,-0.19908,-0.01472,0.18436,0.129337,27.898,-702.929671,-702.921962,-702.921018,-702.963058,8
136191,NC(=S)N1CCCC1,-4.6525,86.9,-0.19346,0.00845,0.20191,0.154449,30.391,-704.136333,-704.128187,-704.127243,-704.169507,8
136192,NC(=S)N1CCCO1,4.6568,80.32,-0.20119,0.00562,0.20681,0.129232,29.549,-740.011726,-740.003539,-740.002595,-740.045463,8
136193,NC(=S)N1CC(=O)C1,1.3013,78.43,-0.2072,-0.04972,0.15748,0.103375,25.367,-738.851539,-738.84459,-738.843646,-738.883543,8
136194,NC(=S)N1CC(O)C1,-2.5699,80.62,-0.20152,-0.00018,0.20134,0.128465,30.968,-740.034156,-740.025561,-740.024617,-740.068191,8
136195,NC(=S)N1C=CCO1,4.4371,86.02,-0.19755,-0.02638,0.17117,0.103511,27.154,-738.789157,-738.781349,-738.780405,-738.823134,8
136196,NC(=S)NC1CC1O,3.9841,79.92,-0.19608,0.00664,0.20272,0.128034,32.314,-740.030609,-740.021806,-740.020861,-740.064837,8
136197,NC(=S)NC1CCC1,1.9797,87.49,-0.19991,0.00234,0.20225,0.15272,32.04,-704.110698,-704.101993,-704.101049,-704.145602,8
136198,NC(=S)NC1COC1,2.2081,78.13,-0.20394,-0.00197,0.20197,0.128482,28.777,-740.019733,-740.01169,-740.010746,-740.053291,8
136199,NC(=S)NCC1CC1,3.0698,87.09,-0.19837,0.00423,0.2026,0.152234,32.96,-704.106112,-704.097041,-704.096097,-704.14123,8
136200,NC(=S)NCC1CO1,-0.0024,79.24,-0.20763,-0.00468,0.20295,0.128183,31.263,-740.025832,-740.017027,-740.016083,-740.060817,8
136201,C=CN(C=C)C(N)=S,4.1799,91.01,-0.20104,-0.03239,0.16865,0.126718,32.714,-702.892686,-702.88344,-702.882496,-702.927991,8
136202,C=C[CH]C=NC(N)=S,-0.1926,106.56,-0.20399,-0.03485,0.16914,0.126951,31.172,-702.922482,-702.913736,-702.912792,-702.956854,8
136203,C#C[CH]C=NC(N)=S,-0.8354,98.91,-0.21174,-0.03847,0.17327,0.102808,30.598,-701.688965,-701.680383,-701.679439,-701.722974,8
136204,[CH2]C(C=C)=NC(N)=S,-2.1802,91.0,-0.20434,-0.03317,0.17117,0.127342,32.861,-702.90716,-702.898092,-702.897148,-702.942068,8
136205,C#CC([CH2])=NC(N)=S,-0.1207,87.42,-0.20467,-0.03896,0.16571,0.103067,32.269,-701.673488,-701.664625,-701.663681,-701.707625,8
136206,C=CCCNC(N)=S,-3.3238,88.65,-0.20051,0.00238,0.20289,0.151391,33.973,-704.116717,-704.107193,-704.106249,-704.15309,8
136207,C#CCCNC(N)=S,2.3769,84.37,-0.20468,-0.00081,0.20387,0.127392,33.402,-702.887475,-702.878174,-702.87723,-702.922769,8
136208,N#C[CH]C=NC(N)=S,-4.7579,90.43,-0.23124,-0.05879,0.17245,0.092743,28.25,-717.794985,-717.786857,-717.785913,-717.828721,8
136209,[CH2]C(C#N)=NC(N)=S,-1.5812,82.22,-0.2201,-0.05879,0.16131,0.092698,30.241,-717.777412,-717.768893,-717.767949,-717.811328,8
136210,N#CCCNC(N)=S,-4.2515,80.32,-0.21836,-0.01523,0.20313,0.117014,31.582,-718.993254,-718.98424,-718.983296,-719.028048,8
136211,C=CN(C=O)C(N)=S,0.7558,82.32,-0.23062,-0.0578,0.17282,0.104365,29.899,-738.861123,-738.852768,-738.851823,-738.89474,8
136212,NC(=S)N=C[CH]C=O,-4.0608,91.22,-0.22902,-0.06219,0.16683,0.103495,28.863,-738.871306,-738.862993,-738.862049,-738.905331,8
136213,NC(=S)N=C[CH]CO,2.0933,85.62,-0.2105,-0.02737,0.18313,0.127737,33.287,-740.037908,-740.028391,-740.027447,-740.073429,8
136214,[CH2]C(C=O)=NC(N)=S,0.9531,81.52,-0.2169,-0.07203,0.14487,0.102701,29.363,-738.855576,-738.847207,-738.846263,-738.889913,8
136215,[CH2]C(CO)=NC(N)=S,3.1275,83.13,-0.20471,-0.02138,0.18333,0.128209,32.738,-740.04473,-740.035734,-740.03479,-740.079243,8
136216,NC(=S)NCCC=O,2.1688,80.19,-0.20961,-0.02823,0.18138,0.126918,32.513,-740.060662,-740.051189,-740.050245,-740.096806,8
136217,NC(=S)NCCCO,-3.525,81.79,-0.19882,0.00572,0.20454,0.151963,34.349,-741.251583,-741.241974,-741.24103,-741.287317,8
136218,C=CC(=O)NC(N)=S,3.4483,82.16,-0.21833,-0.07294,0.14539,0.10515,29.636,-738.89017,-738.881856,-738.880912,-738.924019,8
136219,C#CC(=O)NC(N)=S,2.4544,77.25,-0.21625,-0.06342,0.15283,0.079384,28.149,-737.63377,-737.625656,-737.624712,-737.667705,8
136220,NC(=S)N(O)C1CC1,1.5758,80.09,-0.20118,-0.00417,0.19701,0.127079,32.081,-739.981213,-739.972465,-739.97152,-740.015065,8
136221,NC(=S)NOC1CC1,-0.9956,80.74,-0.20629,-0.01252,0.19377,0.12688,31.725,-739.970177,-739.961416,-739.960472,-740.004809,8
136222,C=CCN(O)C(N)=S,3.7301,84.82,-0.21571,-0.01033,0.20538,0.126201,32.99,-739.990427,-739.981139,-739.980195,-740.025755,8
136223,C#CCN(O)C(N)=S,-4.5513,79.15,-0.21886,-0.00808,0.21078,0.102116,32.207,-738.75803,-738.748999,-738.748055,-738.792818,8
136224,C=CCONC(N)=S,-0.3291,83.51,-0.20787,-0.01358,0.19429,0.126225,32.85,-739.980019,-739.970654,-739.969709,-740.015524,8
136225,C#CCONC(N)=S,-0.8858,79.55,-0.21165,-0.01781,0.19384,0.102089,32.209,-738.745096,-738.735938,-738.734994,-738.780106,8
136226,NCS(=O)(=O)N1CC1,0.4888,68.75,-0.25462,0.04815,0.30277,0.125784,31.64,-777.09145,-777.082521,-777.081576,-777.125768,8
136227,C=CNS(=O)(=O)CN,-0.1397,71.97,-0.22673,0.02735,0.25408,0.125031,33.688,-777.118008,-777.108524,-777.10758,-777.152774,8
136228,C=COS(=O)(=O)CN,-0.1418,67.42,-0.24854,0.02121,0.26975,0.112557,32.33,-796.996634,-796.987407,-796.986463,-797.031157,8
136229,Nn1ccc(Cl)c1O,-5.5012,68.85,-0.18872,0.03707,0.22579,0.094413,27.789,-800.23067,-800.223163,-800.222219,-800.2628,8
136230,Nn1cc(Cl)cc1O,-3.4845,69.26,-0.19248,0.03604,0.22852,0.094377,27.842,-800.233067,-800.225586,-800.224642,-800.265174,8
136231,Nn1cc(Cl)c(Cl)c1,-4.4415,76.99,-0.22428,0.01402,0.2383,0.080537,27.254,-1184.614175,-1184.606584,-1184.605639,-1184.647089,8
136232,NN1C=CCS1(=O)=O,-2.7719,65.97,-0.2347,0.00072,0.23542,0.104143,28.277,-775.901462,-775.893985,-775.89304,-775.933432,8
136233,NN1CC=CS1(=O)=O,-3.892,65.81,-0.25824,-0.03457,0.22367,0.104325,28.047,-775.894161,-775.886717,-775.885773,-775.926098,8
136234,NN1CCCS1(=O)=O,5.6209,67.36,-0.25727,0.05098,0.30825,0.128023,29.778,-777.101113,-777.093176,-777.092232,-777.133814,8
136235,Nn1cc(O)c(Cl)c1,-2.6815,69.21,-0.20315,0.029,0.23215,0.094139,28.319,-800.228097,-800.220401,-800.219457,-800.260359,8
136236,NN=Cc1cccs1,-0.6526,91.67,-0.20006,-0.03711,0.16295,0.105275,27.806,-701.705125,-701.697697,-701.696753,-701.737333,8
136237,NN=Cc1ccsc1,1.2528,90.31,-0.20477,-0.02395,0.18082,0.105332,27.803,-701.704205,-701.696806,-701.695862,-701.73638,8
136238,NNS(=O)(=O)C1CC1,-1.1684,67.56,-0.27092,0.0508,0.32172,0.126534,31.657,-777.072774,-777.064169,-777.063225,-777.106161,8
136239,C=CCS(=O)(=O)NN,3.9446,70.7,-0.25919,-0.00657,0.25262,0.125023,33.372,-777.082893,-777.073602,-777.072657,-777.117216,8
136240,C#CCS(=O)(=O)NN,2.2719,68.28,-0.26171,0.01777,0.27948,0.100832,32.808,-775.847869,-775.838673,-775.837728,-775.882108,8
136241,NS(=O)(=O)C1CC1O,2.532,63.25,-0.26718,0.05303,0.32021,0.114343,30.83,-796.991523,-796.983482,-796.982538,-797.023954,8
136242,NS(=O)(=O)C1CCC1,-5.0011,69.65,-0.28765,0.03371,0.32136,0.137939,31.647,-761.064286,-761.055771,-761.054827,-761.097831,8
136243,NS(=O)(=O)C1CCN1,2.1716,67.36,-0.24305,0.05016,0.29321,0.126959,30.753,-777.108532,-777.100099,-777.099155,-777.141985,8
136244,NS(=O)(=O)C1CCO1,-5.0776,63.22,-0.26961,0.03215,0.30176,0.114328,29.774,-796.984481,-796.976243,-796.975299,-797.017822,8
136245,NS(=O)(=O)C1CNC1,-3.7933,66.67,-0.24576,0.0328,0.27856,0.126842,30.842,-777.101043,-777.09266,-777.091716,-777.134352,8
136246,NS(=O)(=O)C1COC1,3.32,62.69,-0.27282,0.0336,0.30642,0.11421,29.732,-796.980808,-796.972526,-796.971582,-797.014435,8
136247,NS(=O)(=O)CC1CC1,1.2853,71.33,-0.27748,0.05302,0.3305,0.137401,32.537,-761.062979,-761.054194,-761.05325,-761.096856,8
136248,NS(=O)(=O)CC1CN1,-0.507,67.89,-0.25557,0.06033,0.3159,0.126019,31.574,-777.104602,-777.095798,-777.094854,-777.138976,8
136249,NS(=O)(=O)CC1CO1,-0.4769,63.7,-0.27741,0.04602,0.32343,0.113206,30.893,-796.983302,-796.974686,-796.973742,-797.017409,8
136250,C=CC=CS(N)(=O)=O,-3.509,81.63,-0.25468,-0.06156,0.19312,0.113159,32.046,-759.870072,-759.861209,-759.860264,-759.903992,8
136251,C#CC=CS(N)(=O)=O,-3.0393,76.49,-0.2649,-0.06657,0.19833,0.088929,31.428,-758.634842,-758.626154,-758.62521,-758.668378,8
136252,C=CC(=C)S(N)(=O)=O,0.1145,74.38,-0.25331,-0.04889,0.20442,0.112655,30.588,-759.861782,-759.853757,-759.852813,-759.894015,8
136253,C#CC(=C)S(N)(=O)=O,3.6843,71.24,-0.27006,-0.05844,0.21162,0.088854,31.614,-758.633587,-758.62497,-758.624026,-758.666846,8
136254,C=CC#CS(N)(=O)=O,2.0941,78.17,-0.2612,-0.05901,0.20219,0.089514,31.002,-758.629537,-758.620449,-758.619505,-758.66651,8
136255,C#CC#CS(N)(=O)=O,-3.5296,78.13,-0.27601,-0.06279,0.21322,0.066361,29.732,-757.400279,-757.391983,-757.391038,-757.433578,8
136256,C=CCCS(N)(=O)=O,-3.4066,74.17,-0.27006,0.00213,0.27219,0.136142,33.93,-761.072767,-761.06329,-761.062346,-761.107905,8
136257,C#CCCS(N)(=O)=O,2.8283,68.04,-0.27936,0.0324,0.31176,0.112326,33.062,-759.843619,-759.834453,-759.833509,-759.877894,8
136258,N#CC=CS(N)(=O)=O,-1.3013,69.4,-0.30199,-0.09129,0.2107,0.078492,29.486,-774.735977,-774.72762,-774.726675,-774.769338,8
136259,C=C(C#N)S(N)(=O)=O,3.7703,65.27,-0.30158,-0.07628,0.2253,0.078428,29.614,-774.730783,-774.722443,-774.721499,-774.764258,8
136260,N#CC#CS(N)(=O)=O,1.3506,70.38,-0.31492,-0.08828,0.22664,0.055683,27.949,-773.494815,-773.486781,-773.485837,-773.528024,8
136261,N#CCCS(N)(=O)=O,2.8776,64.25,-0.30917,0.01904,0.32821,0.101963,31.146,-775.945329,-775.936508,-775.935564,-775.979688,8
136262,NS(=O)(=O)C=CC=O,0.2976,69.04,-0.27502,-0.09585,0.17917,0.088998,30.304,-795.809604,-795.800946,-795.800002,-795.843526,8
136263,NS(=O)(=O)C=CCO,0.0228,68.62,-0.27543,-0.035,0.24043,0.11291,32.688,-796.997152,-796.987869,-796.986925,-797.031954,8
136264,C=C(C=O)S(N)(=O)=O,1.6407,64.47,-0.27088,-0.08185,0.18903,0.089041,30.342,-795.806283,-795.797736,-795.796792,-795.839638,8
136265,C=C(CO)S(N)(=O)=O,2.8194,66.02,-0.28301,-0.03466,0.24835,0.113859,31.969,-797.000845,-796.992238,-796.991293,-797.033948,8
136266,NS(=O)(=O)C#CC=O,-1.1148,66.49,-0.29139,-0.09508,0.19631,0.065465,29.259,-794.56346,-794.554627,-794.553683,-794.598662,8
136267,NS(=O)(=O)C#CCO,-2.9092,67.28,-0.28666,-0.01836,0.2683,0.089768,31.359,-795.755889,-795.746752,-795.745808,-795.791495,8
136268,NS(=O)(=O)CCC=O,-3.0426,64.12,-0.25454,-0.0234,0.23114,0.112104,31.952,-797.021509,-797.012347,-797.011403,-797.056369,8
136269,NS(=O)(=O)CCCO,1.0077,66.55,-0.27185,0.05426,0.32611,0.136468,34.364,-798.208522,-798.198773,-798.197829,-798.244044,8
136270,NS(=O)(=O)CN1CC1,-0.5047,68.26,-0.25094,0.06068,0.31162,0.125481,31.425,-777.094196,-777.085503,-777.084559,-777.128142,8
136271,C=CC(=O)S(N)(=O)=O,0.4907,65.26,-0.26354,-0.08592,0.17762,0.088652,31.077,-795.811309,-795.802309,-795.801365,-795.84595,8
136272,C#CC(=O)S(N)(=O)=O,-0.1049,62.62,-0.27606,-0.09276,0.1833,0.064254,30.492,-794.570358,-794.56141,-794.560465,-794.605447,8
136273,C=CC(O)S(N)(=O)=O,-2.8545,66.45,-0.2663,-0.02082,0.24548,0.112415,32.933,-797.00147,-796.992331,-796.991386,-797.035815,8
136274,C#CC(O)S(N)(=O)=O,-0.9047,63.81,-0.276,0.00112,0.27712,0.088565,32.215,-795.763914,-795.755,-795.754056,-795.797542,8
136275,C=COCS(N)(=O)=O,-2.2198,67.6,-0.24118,0.01843,0.25961,0.112209,32.358,-796.991838,-796.982658,-796.981714,-797.026743,8
136276,NS(=O)(=O)N1CCC1,4.7069,66.9,-0.25656,0.03683,0.29339,0.126865,30.459,-777.110997,-777.102688,-777.101744,-777.144179,8
136277,NS(=O)(=O)NC1CC1,-1.8187,67.19,-0.26242,0.05171,0.31413,0.126082,31.768,-777.109495,-777.100805,-777.099861,-777.144322,8
136278,C=CCNS(N)(=O)=O,3.4999,70.14,-0.26583,-0.00541,0.26042,0.124955,33.21,-777.117651,-777.108304,-777.10736,-777.153106,8
136279,C#CCNS(N)(=O)=O,-3.1796,65.99,-0.2714,0.01699,0.28839,0.101171,32.344,-775.886569,-775.877499,-775.876555,-775.921238,8
136280,NS(=O)(=O)OC1CC1,1.1542,63.23,-0.28559,0.0493,0.33489,0.11363,30.611,-796.994572,-796.986192,-796.985248,-797.028237,8
136281,C=CCOS(N)(=O)=O,0.5462,66.5,-0.27761,-0.00605,0.27156,0.112551,32.061,-797.003476,-796.994186,-796.993241,-797.039074,8
136282,C#CCOS(N)(=O)=O,-0.1814,62.64,-0.28014,0.0062,0.28634,0.088383,31.428,-795.767882,-795.758798,-795.757854,-795.803134,8
136283,c1cc2cscc2o1,0.8836,76.96,-0.2094,-0.02649,0.18291,0.083542,22.896,-704.35614,-704.350463,-704.349519,-704.386106,8
136284,c1cc2csnc2o1,-1.4411,72.35,-0.23236,-0.04512,0.18724,0.072113,21.527,-720.411181,-720.405745,-720.4048,-720.44099,8
136285,c1cc2nscc2o1,0.9072,72.65,-0.23621,-0.04673,0.18948,0.072028,21.581,-720.406068,-720.400622,-720.399678,-720.435889,8
136286,c1cc2nsnc2o1,2.5421,68.19,-0.25138,-0.06891,0.18247,0.060517,20.36,-736.461102,-736.455863,-736.454919,-736.490782,8
136287,c1nc2cscc2o1,-0.4612,72.21,-0.2297,-0.0382,0.1915,0.072188,21.596,-720.414926,-720.409455,-720.408511,-720.444782,8
136288,c1nc2csnc2o1,-0.4918,67.61,-0.25574,-0.05746,0.19828,0.060661,20.288,-736.467606,-736.46236,-736.461416,-736.497315,8
136289,c1nc2nscc2o1,1.9329,67.79,-0.25773,-0.05903,0.1987,0.060602,20.319,-736.464315,-736.459068,-736.458124,-736.494024,8
136290,c1noc2cscc12,-1.1352,72.94,-0.23208,-0.05582,0.17626,0.071426,21.932,-720.37467,-720.369117,-720.368172,-720.404605,8
136291,c1noc2csnc12,-1.1453,68.62,-0.26292,-0.07649,0.18643,0.059745,20.71,-736.421796,-736.416458,-736.415514,-736.451588,8
136292,OC1C2NC(=S)NC12,5.0364,75.86,-0.20564,-0.00096,0.20468,0.106295,27.735,-738.835094,-738.827757,-738.826813,-738.867019,8
136293,O=c1cc2n(s1)CC2,5.8221,78.56,-0.20843,-0.01873,0.1897,0.093472,23.479,-721.580232,-721.574051,-721.573107,-721.61096,8
136294,O=C1Cc2cscc21,-2.2792,78.6,-0.25233,-0.06362,0.18871,0.082008,23.956,-704.335371,-704.329113,-704.328169,-704.366216,8
136295,OC1Cc2cscc21,-1.62,79.68,-0.231,-0.01444,0.21656,0.105027,26.72,-705.508675,-705.501751,-705.500807,-705.540085,8
136296,O=C1Cc2csnc21,1.8582,74.21,-0.26344,-0.08352,0.17992,0.07023,22.884,-720.380677,-720.374583,-720.373638,-720.411417,8
136297,OC1Cc2csnc21,-1.7939,75.4,-0.24899,-0.03652,0.21247,0.093303,25.664,-721.557937,-721.551151,-721.550207,-721.589274,8
136298,O=C1Cc2nscc21,-1.2741,74.13,-0.2622,-0.07997,0.18223,0.070209,22.918,-720.383769,-720.377675,-720.376731,-720.414496,8
136299,OC1Cc2nscc21,-2.6369,75.31,-0.24979,-0.0361,0.21369,0.093329,25.626,-721.559244,-721.552503,-721.551559,-721.590523,8
136300,O=C1Cc2nsnc21,-0.6417,69.91,-0.2752,-0.10357,0.17163,0.058394,21.921,-736.428522,-736.422578,-736.421633,-736.459153,8
136301,OC1Cc2nsnc21,-3.0653,71.13,-0.26197,-0.06163,0.20034,0.081493,24.696,-737.607658,-737.60102,-737.600076,-737.638891,8
136302,Oc1ccccc1Cl,-0.7109,75.29,-0.22903,-0.0134,0.21563,0.095223,25.424,-766.997674,-766.991107,-766.990162,-767.028737,8
136303,Oc1cccc(Cl)c1,-1.0751,75.84,-0.23061,-0.01373,0.21688,0.095045,25.66,-766.995997,-766.989347,-766.988403,-767.027215,8
136304,C=Cc1ccc(O)s1,-0.5193,88.24,-0.19439,-0.02951,0.16488,0.103409,29.096,-705.543182,-705.535082,-705.534138,-705.576612,8
136305,C=Cc1csc(O)c1,-0.652,84.73,-0.20234,-0.02781,0.17453,0.103068,27.263,-705.541457,-705.534087,-705.533143,-705.573995,8
136306,Oc1ccc(Cl)cc1,2.1312,76.09,-0.22299,-0.01491,0.20808,0.095027,25.666,-766.995306,-766.988634,-766.98769,-767.026529,8
136307,Oc1ccc(Cl)cn1,0.8825,72.12,-0.2369,-0.03639,0.20051,0.083955,24.073,-783.054761,-783.048403,-783.047459,-783.085808,8
136308,C=Cc1cc(O)sn1,1.2701,80.89,-0.23228,-0.03652,0.19576,0.092319,27.659,-721.598087,-721.590563,-721.589618,-721.630378,8
136309,C=CC1=[SH]NC(=O)[CH]1,-3.0971,81.76,-0.22048,-0.06417,0.15631,0.091842,27.777,-721.606134,-721.598219,-721.597275,-721.640238,8
136310,Oc1cc(Cl)ccn1,0.6038,71.76,-0.24774,-0.03426,0.21348,0.083951,24.032,-783.056548,-783.050223,-783.049279,-783.087584,8
136311,Oc1cc(Cl)cnn1,0.2846,68.15,-0.25106,-0.06273,0.18833,0.071396,23.322,-799.069321,-799.06306,-799.062116,-799.100356,8
136312,C#Cc1csc(O)c1,-1.1521,81.84,-0.21183,-0.02219,0.18964,0.079235,28.552,-704.311964,-704.30405,-704.303106,-704.345377,8
136313,C#Cc1ccc(O)s1,0.7784,84.45,-0.20383,-0.02796,0.17587,0.079642,28.354,-704.313752,-704.306068,-704.305123,-704.34592,8
136314,O=C1C=CCS1(=O)=O,-4.3031,64.87,-0.25867,-0.09753,0.16114,0.079436,26.001,-778.569141,-778.561942,-778.560997,-778.601266,8
136315,O=C1CC=CS1(=O)=O,-4.8572,63.98,-0.26191,-0.07589,0.18602,0.079064,26.207,-778.560617,-778.553348,-778.552404,-778.592866,8
136316,O=C1CCCS1(=O)=O,-4.8652,65.56,-0.25386,-0.06724,0.18662,0.102972,27.761,-779.773707,-779.766112,-779.765168,-779.806185,8
136317,O=S1(=O)CC=CC1O,-3.3126,65.28,-0.27343,-0.02255,0.25088,0.103032,28.181,-779.758497,-779.751044,-779.7501,-779.790468,8
136318,O=S1(=O)C=CCC1O,3.5951,65.31,-0.2816,-0.03408,0.24752,0.103124,28.057,-779.757641,-779.750209,-779.749265,-779.789603,8
136319,O=S1(=O)CCCC1O,-3.2858,66.85,-0.27428,0.04746,0.32174,0.12714,29.56,-780.970637,-780.962881,-780.961937,-781.003033,8
136320,O=C1CCNC(=S)N1,-2.3715,79.43,-0.22181,-0.04526,0.17655,0.108222,26.165,-738.908502,-738.901439,-738.900494,-738.940514,8
136321,C#Cc1cc(=O)s[nH]1,4.7919,80.71,-0.22407,-0.06122,0.16285,0.067598,25.577,-720.371291,-720.36431,-720.363366,-720.402936,8
136322,C#Cc1cc(O)sn1,-1.8781,77.64,-0.24064,-0.0403,0.20034,0.068247,26.91,-720.362482,-720.355199,-720.354255,-720.394275,8
136323,O=C1C=CNS1(=O)=O,3.0647,62.58,-0.26262,-0.08725,0.17537,0.067696,26.089,-794.626442,-794.619201,-794.618256,-794.658292,8
136324,O=C1CCNS1(=O)=O,-5.0789,61.39,-0.26053,-0.06992,0.19061,0.091938,26.934,-795.819215,-795.811842,-795.810898,-795.851394,8
136325,O=S1(=O)NC=CC1O,3.0349,61.68,-0.25129,-0.01467,0.23662,0.09137,27.98,-795.805367,-795.79783,-795.796886,-795.837512,8
136326,O=S1(=O)NCCC1O,3.2731,62.86,-0.27281,0.0447,0.31751,0.115745,29.004,-797.012782,-797.004964,-797.004019,-797.045499,8
136327,C=Cc1sccc1O,-0.2999,84.92,-0.20642,-0.03403,0.17239,0.104515,28.167,-705.547763,-705.540362,-705.539418,-705.579631,8
136328,C#Cc1sccc1O,-0.0818,82.23,-0.21161,-0.03302,0.17859,0.080235,27.765,-704.321063,-704.313735,-704.312791,-704.352819,8
136329,C#CC1=[SH]NC(=O)[CH]1,3.0377,79.06,-0.22704,-0.06449,0.16255,0.067915,27.005,-720.373927,-720.366327,-720.365383,-720.407211,8
136330,O=C1CCS(=O)(=O)C1,-1.8004,63.96,-0.27081,-0.05103,0.21978,0.102592,27.719,-779.782934,-779.775489,-779.774545,-779.815414,8
136331,O=S1(=O)CCC(O)C1,-5.3047,66.68,-0.27588,0.04406,0.31994,0.126847,29.744,-780.965787,-780.957972,-780.957027,-780.998406,8
136332,O=C1CCS(=O)(=O)N1,0.9446,60.65,-0.27918,-0.00949,0.26969,0.092196,26.819,-795.856269,-795.84901,-795.848066,-795.888427,8
136333,Oc1cncc(Cl)c1,-0.6776,72.15,-0.24421,-0.03614,0.20807,0.0834,24.515,-783.041157,-783.034662,-783.033717,-783.07231,8
136334,C=Cc1ncc(O)s1,-0.44,83.68,-0.21067,-0.04663,0.16404,0.091884,27.992,-721.600527,-721.592692,-721.591748,-721.633355,8
136335,C#Cc1ncc(O)s1,1.0775,80.78,-0.21921,-0.04663,0.17258,0.067894,27.228,-720.364398,-720.35683,-720.355886,-720.396678,8
136336,O=S1(=O)CNCC1O,3.3861,63.94,-0.2591,0.03629,0.29539,0.115135,29.202,-797.001093,-796.993321,-796.992376,-797.033443,8
136337,O=C1CNC(=S)NC1,2.7007,77.21,-0.21091,-0.04589,0.16502,0.107076,26.76,-738.879142,-738.87177,-738.870826,-738.911836,8
136338,OC1CNC(=S)NC1,6.3483,79.85,-0.19453,0.01232,0.20685,0.130875,29.375,-740.063575,-740.055583,-740.054639,-740.096566,8
136339,Oc1cnncc1Cl,-3.2463,67.17,-0.24413,-0.0517,0.19243,0.071252,23.464,-799.059746,-799.053409,-799.052465,-799.090786,8
136340,C=Cc1sncc1O,-3.0609,79.53,-0.22696,-0.05372,0.17324,0.092851,27.043,-721.596536,-721.589258,-721.588314,-721.628431,8
136341,C#Cc1sncc1O,1.9076,77.55,-0.23242,-0.0554,0.17702,0.068678,26.514,-720.368744,-720.361617,-720.360673,-720.40041,8
136342,O=C1CNS(=O)(=O)C1,-1.7338,60.1,-0.2799,-0.05485,0.22505,0.091424,26.97,-795.827523,-795.820279,-795.819335,-795.859545,8
136343,O=S1(=O)CC(O)CN1,5.1263,62.93,-0.27149,0.0357,0.30719,0.115659,29.154,-797.01008,-797.002327,-797.001383,-797.04268,8
136344,C#Cc1cc(O)cs1,-1.4477,83.23,-0.21334,-0.03634,0.177,0.079928,28.107,-704.31627,-704.308866,-704.307921,-704.348064,8
136345,C=Cc1cscc1O,-0.4174,85.02,-0.2137,-0.02083,0.19287,0.104365,28.547,-705.546417,-705.538923,-705.537979,-705.578389,8
136346,C#Cc1cscc1O,0.5028,81.27,-0.22082,-0.02545,0.19537,0.079986,28.059,-704.315016,-704.307634,-704.30669,-704.346785,8
136347,C=Cc1cc(O)cs1,-1.1216,86.82,-0.20542,-0.03697,0.16845,0.1039,28.787,-705.546959,-705.539267,-705.538323,-705.57953,8
136348,C=Cc1nc(O)cs1,-0.8602,82.07,-0.21163,-0.05575,0.15588,0.092577,27.408,-721.613197,-721.60582,-721.604876,-721.645377,8
136349,C#Cc1nc(O)cs1,0.5044,79.38,-0.22057,-0.05641,0.16416,0.068603,26.605,-720.377487,-720.37041,-720.369466,-720.409044,8
136350,C=Cc1nscc1O,0.1118,80.95,-0.22251,-0.03977,0.18274,0.092643,27.395,-721.597907,-721.590602,-721.589658,-721.629747,8
136351,C#Cc1nscc1O,-0.8801,77.54,-0.23016,-0.04636,0.1838,0.068249,26.811,-720.362251,-720.355074,-720.35413,-720.3939,8
136352,O=C1C=CS(=O)(=O)C1,1.6512,64.18,-0.27968,-0.09726,0.18242,0.079496,25.816,-778.573498,-778.566523,-778.565579,-778.605357,8
136353,O=S1(=O)C=CC(O)C1,-5.0152,65.74,-0.28119,-0.03463,0.24656,0.102848,28.439,-779.751079,-779.743431,-779.742487,-779.783584,8
136354,O=C1CS(=O)(=O)CN1,-1.2777,61.48,-0.27537,-0.00266,0.27271,0.091872,24.971,-795.846507,-795.839945,-795.839001,-795.877693,8
136355,O=c1nc2n(s1)CC2,-6.252,74.17,-0.22876,-0.03024,0.19852,0.082053,22.328,-737.647937,-737.641896,-737.640952,-737.678636,8
136356,O=C1Nc2cscc21,0.0178,73.71,-0.22089,-0.04315,0.17774,0.069903,22.405,-720.384843,-720.378956,-720.378012,-720.415262,8
136357,O=C1Nc2csnc21,-1.3812,69.43,-0.23376,-0.06352,0.17024,0.057976,21.467,-736.427872,-736.422123,-736.421179,-736.458208,8
136358,C=CC1=[SH]C(=O)N[CH]1,2.9858,81.25,-0.21097,-0.03533,0.17564,0.092955,27.379,-721.626452,-721.618972,-721.618028,-721.658841,8
136359,C=Cc1csc(=O)[nH]1,3.8265,83.52,-0.21291,-0.04213,0.17078,0.092946,27.423,-721.631258,-721.623852,-721.622907,-721.66351,8
136360,O=c1ncc(Cl)c[nH]1,3.2452,68.37,-0.24302,-0.07393,0.16909,0.072121,23.188,-799.100581,-799.094222,-799.093278,-799.131911,8
136361,C=Cc1nsc(=O)[nH]1,3.6772,76.41,-0.23241,-0.0592,0.17321,0.081377,26.092,-737.683922,-737.676712,-737.675768,-737.716202,8
136362,C#Cc1csc(=O)[nH]1,3.7985,79.07,-0.21942,-0.038,0.18142,0.068926,26.664,-720.396322,-720.389156,-720.388212,-720.428084,8
136363,C#Cc1c[nH]c(=O)s1,2.0896,78.93,-0.21856,-0.03346,0.1851,0.069072,26.637,-720.396685,-720.389508,-720.388563,-720.428437,8
136364,O=C1NC=CS1(=O)=O,-5.0611,60.52,-0.26946,-0.07113,0.19833,0.068408,25.706,-794.628702,-794.621645,-794.620701,-794.660304,8
136365,O=C1NCCS1(=O)=O,5.2301,62.22,-0.25954,-0.02146,0.23808,0.092558,26.938,-795.839522,-795.832126,-795.831182,-795.871567,8
136366,C#Cc1nsc(=O)[nH]1,1.9247,73.83,-0.24407,-0.05735,0.18672,0.057384,25.281,-736.44674,-736.439835,-736.438891,-736.478324,8
136367,C=Cc1scnc1O,0.69,80.98,-0.20752,-0.04116,0.16636,0.093059,27.088,-721.610475,-721.60321,-721.602266,-721.642347,8
136368,C#Cc1scnc1O,-0.4636,78.2,-0.21713,-0.04652,0.17061,0.068779,26.561,-720.379121,-720.371999,-720.371055,-720.410749,8
136369,CC1=NC(=S)NC1=O,1.9817,82.25,-0.24327,-0.12464,0.11863,0.081829,25.713,-737.697561,-737.69026,-737.689316,-737.729921,8
136370,C#Cc1nc(=O)[nH]s1,-3.2176,74.69,-0.24277,-0.08205,0.16072,0.056162,23.861,-736.429994,-736.423457,-736.422512,-736.461275,8
136371,C#Cc1csc(=O)[nH]1,-3.7984,79.07,-0.21942,-0.038,0.18142,0.068926,26.663,-720.396322,-720.389156,-720.388212,-720.428084,8
136372,C#Cc1c[nH]c(=O)s1,2.0891,78.93,-0.21855,-0.03345,0.1851,0.069072,26.637,-720.396685,-720.389508,-720.388564,-720.428437,8
136373,C#Cc1nsc(=O)[nH]1,3.5332,73.84,-0.24406,-0.05736,0.1867,0.057385,25.28,-736.446742,-736.439836,-736.438892,-736.478328,8
136374,C#Cc1n[nH]c(=O)s1,0.3239,74.85,-0.24612,-0.05887,0.18725,0.057248,25.461,-736.429257,-736.422275,-736.421331,-736.460908,8
136375,O=c1[nH]nccc1Cl,3.3129,68.58,-0.24787,-0.07588,0.17199,0.072282,22.985,-799.079128,-799.072867,-799.071923,-799.110232,8
136376,C=Cc1n[nH]c(=O)s1,2.8009,77.63,-0.23514,-0.05873,0.17641,0.08118,26.307,-737.664773,-737.657411,-737.656467,-737.697464,8
136377,C#Cc1n[nH]c(=O)s1,0.3239,74.85,-0.24612,-0.05887,0.18725,0.057248,25.461,-736.429257,-736.422275,-736.421331,-736.460907,8
136378,C=Cc1snnc1O,1.8485,77.71,-0.2328,-0.07445,0.15835,0.08035,26.514,-737.633343,-737.626052,-737.625107,-737.665431,8
136379,C#Cc1snnc1O,1.0811,74.55,-0.24153,-0.07701,0.16452,0.056402,25.711,-736.39974,-736.392753,-736.391809,-736.431288,8
136380,C=Cc1cs[nH]c1=O,-1.3104,81.95,-0.2148,-0.05269,0.16211,0.092135,27.595,-721.607803,-721.600043,-721.599099,-721.641046,8
136381,C#C[C]1C=[SH]NC1=O,2.1822,78.8,-0.22217,-0.05157,0.1706,0.068049,26.972,-720.374196,-720.366683,-720.365739,-720.406851,8
136382,C=Cc1nc(=O)[nH]s1,-2.7156,77.98,-0.23573,-0.07709,0.15864,0.08031,24.603,-737.668992,-737.662212,-737.661268,-737.700732,8
136383,C#Cc1nc(=O)[nH]s1,4.546,74.69,-0.24277,-0.08204,0.16073,0.056156,23.863,-736.429988,-736.423449,-736.422505,-736.461276,8
136384,C=Cc1ns[nH]c1=O,1.4704,78.61,-0.22465,-0.07331,0.15134,0.080539,26.47,-737.65703,-737.649678,-737.648734,-737.689279,8
136385,C#Cc1ns[nH]c1=O,2.0097,75.6,-0.23332,-0.07624,0.15708,0.056276,25.831,-736.418762,-736.411612,-736.410667,-736.450633,8
136386,O=C1C=CS(=O)(=O)N1,0.9219,59.83,-0.2918,-0.09093,0.20087,0.068081,23.517,-794.639921,-794.633737,-794.632793,-794.670536,8
136387,Oc1scc2c1CC2,-0.0242,80.12,-0.2025,0.00263,0.20513,0.104625,27.437,-705.509796,-705.50238,-705.501436,-705.542143,8
136388,O=C1[SH]=C[C]2CCN21,4.5658,75.84,-0.20945,0.00227,0.21172,0.094222,25.033,-721.600086,-721.593336,-721.592391,-721.631617,8
136389,Oc1scc2c1NC2,1.1061,76.31,-0.17127,0.00498,0.17625,0.092214,24.015,-721.533086,-721.526768,-721.525824,-721.563867,8
136390,Oc1scc2c1CN2,-1.2523,76.29,-0.18088,0.00458,0.18546,0.092482,25.948,-721.540236,-721.533202,-721.532258,-721.57193,8
136391,C=Cc1ccsc1O,1.0792,84.02,-0.19872,-0.01606,0.18266,0.103685,29.008,-705.541949,-705.534028,-705.533083,-705.574683,8
136392,C#Cc1ccsc1O,1.4955,81.07,-0.20702,-0.01331,0.19371,0.079554,28.456,-704.311662,-704.303957,-704.303013,-704.343867,8
136393,C=Cc1ncsc1O,-2.3429,81.88,-0.20654,-0.02083,0.18571,0.091882,25.935,-721.599284,-721.592259,-721.591315,-721.631036,8
136394,C#Cc1ncsc1O,-0.7067,77.53,-0.21697,-0.02784,0.18913,0.067783,27.331,-720.363451,-720.355857,-720.354912,-720.395796,8
136395,Oc1snc2c1CC2,-0.2349,75.76,-0.23458,-0.01687,0.21771,0.093562,26.001,-721.563309,-721.556415,-721.555471,-721.594586,8
136396,O=c1snc2n1CC2,4.7847,71.08,-0.23671,-0.01514,0.22157,0.082687,23.885,-737.656331,-737.649792,-737.648848,-737.687655,8
136397,Oc1snc2c1NC2,0.8033,72.14,-0.18864,-0.01371,0.17493,0.080614,22.854,-737.584122,-737.577999,-737.577055,-737.614793,8
136398,Oc1snc2c1CN2,1.0167,71.82,-0.20495,-0.01211,0.19284,0.081535,24.345,-737.599914,-737.593353,-737.592409,-737.630928,8
136399,C=Cc1cnsc1O,-0.9175,79.35,-0.22038,-0.03017,0.19021,0.092626,27.438,-721.595278,-721.587788,-721.586844,-721.627445,8
136400,C#Cc1cnsc1O,1.9961,76.49,-0.22967,-0.03009,0.19958,0.068406,26.888,-720.364192,-720.356885,-720.355941,-720.395994,8
136401,C#Cc1c[nH]sc1=O,-1.5744,78.65,-0.21677,-0.0391,0.17767,0.067688,25.643,-720.371402,-720.364356,-720.363412,-720.403144,8
136402,C#Cc1n[nH]sc1=O,1.4133,76.22,-0.23525,-0.07263,0.16262,0.056262,26.194,-736.398515,-736.391249,-736.390305,-736.430405,8
136403,C=Cc1nnsc1O,0.6103,77.26,-0.22923,-0.05115,0.17808,0.079995,27.071,-737.623836,-737.616371,-737.615427,-737.655926,8
136404,C#Cc1nnsc1O,-0.2704,74.75,-0.23899,-0.05515,0.18384,0.055766,26.432,-736.388894,-736.38162,-736.380676,-736.420659,8
136405,OCc1cc(Cl)c[nH]1,4.0496,72.99,-0.20587,0.02768,0.23355,0.10603,27.881,-784.211427,-784.203706,-784.202762,-784.244346,8
136406,[NH]C1=[SH]NC(CO)=C1,4.2953,78.55,-0.20184,-0.02137,0.18047,0.104392,29.12,-738.830274,-738.82233,-738.821386,-738.863096,8
136407,O=CC1CCS1(=O)=O,1.0623,65.4,-0.2749,-0.05579,0.21911,0.102071,27.977,-779.756348,-779.748451,-779.747506,-779.789685,8
136408,O=S1(=O)CCC1CO,2.9753,67.64,-0.28158,0.03891,0.32049,0.125892,30.622,-780.944018,-780.935484,-780.93454,-780.977756,8
136409,O=CC1CNC(=S)N1,-4.7647,76.58,-0.20761,-0.05108,0.15653,0.106258,26.873,-738.869971,-738.862433,-738.861488,-738.902847,8
136410,OCC1CNC(=S)N1,-6.8003,79.42,-0.19343,0.01553,0.20896,0.129818,29.947,-740.059377,-740.050906,-740.049961,-740.093336,8
136411,OCc1c[nH]cc1Cl,-1.8622,71.56,-0.2136,0.03115,0.24475,0.105885,28.135,-784.20719,-784.199338,-784.198394,-784.240354,8
136412,[NH]C1=[SH]C(CO)=CN1,-2.7286,78.0,-0.1932,0.00611,0.19931,0.104616,29.335,-738.848681,-738.840573,-738.839629,-738.88188,8
136413,[NH]C1=[SH]NC=C1CO,-3.182,77.0,-0.21551,-0.03066,0.18485,0.105309,28.293,-738.831933,-738.824382,-738.823438,-738.864175,8
136414,O=CC1CNS1(=O)=O,-0.35,61.8,-0.2773,-0.06088,0.21642,0.090847,27.334,-795.79962,-795.79186,-795.790915,-795.832677,8
136415,O=S1(=O)NCC1CO,-0.3795,62.98,-0.27566,0.03666,0.31232,0.115624,29.124,-796.995161,-796.98728,-796.986336,-797.027767,8
136416,[NH]C1=[SH]C=C(CO)N1,3.6464,77.06,-0.19121,0.00753,0.19874,0.104693,29.261,-738.851046,-738.843102,-738.842157,-738.883874,8
136417,O=CC1CS(=O)(=O)C1,-3.0328,65.23,-0.28224,-0.05203,0.23021,0.101772,27.988,-779.75448,-779.746621,-779.745677,-779.788008,8
136418,O=S1(=O)CC(CO)C1,6.1573,67.58,-0.27706,0.04668,0.32374,0.12592,30.477,-780.944022,-780.935715,-780.934771,-780.977314,8
136419,O=CC1CS(=O)(=O)N1,2.824,60.42,-0.2719,-0.05947,0.21243,0.090348,27.306,-795.800342,-795.792681,-795.791737,-795.833297,8
136420,O=S1(=O)CC(CO)N1,-6.3997,63.27,-0.26521,0.04272,0.30793,0.114769,29.602,-796.991692,-796.983534,-796.98259,-797.025055,8
136421,O=CC1NCS1(=O)=O,-0.5507,63.74,-0.27566,-0.06971,0.20595,0.090743,27.382,-795.79214,-795.784339,-795.783395,-795.824935,8
136422,O=S1(=O)CNC1CO,-3.6753,65.04,-0.25871,0.04256,0.30127,0.1144,30.056,-796.980195,-796.971592,-796.970648,-797.013974,8
136423,OCc1[nH]ccc1Cl,-3.0968,71.84,-0.20481,0.03071,0.23552,0.10608,27.861,-784.211793,-784.204055,-784.203111,-784.24484,8
136424,OCc1[nH]ncc1Cl,-2.6655,67.12,-0.23272,0.01478,0.2475,0.094731,26.482,-800.252097,-800.244484,-800.24354,-800.285372,8
136425,O=CCc1cccs1,-2.3629,79.18,-0.23363,-0.03137,0.20226,0.10373,27.036,-705.559135,-705.551525,-705.550581,-705.592908,8
136426,OC=Cc1cccs1,-0.1609,87.51,-0.1944,-0.02535,0.16905,0.104609,27.85,-705.551062,-705.543512,-705.542568,-705.583874,8
136427,OCCc1cccs1,0.7669,81.56,-0.21797,7e-05,0.21804,0.127899,29.5,-706.747027,-706.738936,-706.737992,-706.78044,8
136428,O=CCc1ccns1,0.2412,74.52,-0.25913,-0.04727,0.21186,0.09214,25.827,-721.609734,-721.602275,-721.601331,-721.643669,8
136429,OCCc1ccns1,-2.5966,77.0,-0.24813,-0.01993,0.2282,0.11652,28.181,-722.800261,-722.792445,-722.791501,-722.833337,8
136430,O=CCc1ccsc1,-1.7216,78.86,-0.23547,-0.02539,0.21008,0.103675,27.061,-705.559032,-705.551421,-705.550477,-705.592994,8
136431,OC=Cc1ccsc1,0.6956,85.73,-0.19788,-0.01983,0.17805,0.104517,25.832,-705.54882,-705.542111,-705.541167,-705.580323,8
136432,OCCc1ccsc1,-0.5106,81.21,-0.22984,-0.00664,0.2232,0.127788,29.567,-706.745862,-706.7377,-706.736756,-706.779689,8
136433,O=CCc1ccsn1,2.0544,74.92,-0.25014,-0.04719,0.20295,0.092046,25.867,-721.613233,-721.605819,-721.604875,-721.647326,8
136434,OCCc1ccsn1,0.1041,77.05,-0.25214,-0.02847,0.22367,0.116106,28.4,-722.799696,-722.791681,-722.790737,-722.833867,8
136435,O=CCc1cncs1,-0.7982,74.72,-0.25008,-0.04172,0.20836,0.092284,25.858,-721.613543,-721.606109,-721.605164,-721.647166,8
136436,OCCc1cncs1,-1.9255,76.9,-0.2351,-0.01731,0.21779,0.116613,28.246,-722.800866,-722.792969,-722.792025,-722.834854,8
136437,O=CCc1cnns1,1.4726,71.16,-0.26766,-0.06866,0.199,0.079705,25.28,-737.636886,-737.629459,-737.628515,-737.670793,8
136438,OCCc1cnns1,3.7798,73.53,-0.25819,-0.0549,0.20329,0.103879,27.754,-738.826237,-738.818241,-738.817297,-738.860244,8
136439,O=CCc1cnsc1,-0.3931,74.64,-0.25286,-0.0488,0.20406,0.092076,25.818,-721.609523,-721.602088,-721.601143,-721.643494,8
136440,OC=Cc1cnsc1,2.199,81.8,-0.21133,-0.02888,0.18245,0.093081,26.56,-721.600944,-721.593591,-721.592646,-721.633825,8
136441,OCCc1cnsc1,-2.0133,76.76,-0.25152,-0.0293,0.22222,0.116199,28.311,-722.797001,-722.788991,-722.788047,-722.83103,8
136442,O=CCc1cnsn1,0.6064,70.47,-0.2594,-0.06695,0.19245,0.080474,24.688,-737.664767,-737.65756,-737.656616,-737.698335,8
136443,OCCc1cnsn1,1.4975,72.52,-0.26524,-0.05462,0.21062,0.104586,27.159,-738.852442,-738.844606,-738.843662,-738.886648,8
136444,O=CCc1cscn1,-3.02,74.85,-0.247,-0.03963,0.20737,0.091995,25.991,-721.616221,-721.60876,-721.607816,-721.649952,8
136445,OCCc1cscn1,-0.4884,77.44,-0.24273,-0.024,0.21873,0.116291,28.429,-722.803767,-722.795795,-722.794851,-722.837379,8
136446,O=CCc1csnn1,-1.9088,71.51,-0.26022,-0.06807,0.19215,0.079412,25.401,-737.639381,-737.63195,-737.631006,-737.673185,8
136447,OCCc1csnn1,-0.985,73.99,-0.26006,-0.0554,0.20466,0.103723,27.821,-738.828204,-738.820242,-738.819298,-738.862015,8
136448,O=CCc1nccs1,-2.5268,75.25,-0.24491,-0.04201,0.2029,0.092181,25.973,-721.617066,-721.609618,-721.608674,-721.650913,8
136449,OCCc1nccs1,0.891,77.05,-0.2357,-0.0173,0.2184,0.11626,28.407,-722.803028,-722.795095,-722.794151,-722.836862,8
136450,O=CCc1ncns1,-0.3285,70.51,-0.26508,-0.05858,0.2065,0.080691,24.727,-737.670776,-737.663528,-737.662584,-737.704258,8
136451,OCCc1ncns1,-1.8683,72.54,-0.27284,-0.04286,0.22998,0.104809,27.198,-738.859266,-738.851381,-738.850436,-738.893375,8
136452,O=CCc1ncsn1,-2.9451,70.52,-0.25565,-0.05636,0.19929,0.080465,24.797,-737.671463,-737.664251,-737.663307,-737.704733,8
136453,OCCc1ncsn1,-0.473,72.73,-0.2656,-0.03902,0.22658,0.104717,27.153,-738.859294,-738.851593,-738.850649,-738.892753,8
136454,O=CCc1nncs1,1.002,71.0,-0.26611,-0.05643,0.20968,0.080013,25.07,-737.6468,-737.639461,-737.638516,-737.680782,8
136455,OCCc1nncs1,3.0826,73.17,-0.25809,-0.03067,0.22742,0.104355,27.418,-738.837558,-738.829844,-738.8289,-738.870722,8
136456,C#CS(=O)(=O)CC=O,1.1095,64.56,-0.27975,-0.0617,0.21805,0.075902,29.574,-778.499389,-778.490688,-778.489744,-778.533906,8
136457,C=CS(=O)(=O)CCO,-1.6293,70.5,-0.27434,-0.04573,0.22861,0.124351,32.263,-780.94001,-780.931091,-780.930146,-780.97406,8
136458,C#CS(=O)(=O)CCO,-2.459,67.15,-0.28726,-0.02606,0.2612,0.099975,32.112,-779.6898,-779.680513,-779.679569,-779.72452,8
136459,O=CN1CCNC1=S,0.3973,78.29,-0.22102,-0.03939,0.18163,0.106902,24.414,-738.892553,-738.885728,-738.884784,-738.924548,8
136460,O=CN1CCS1(=O)=O,-1.9483,62.91,-0.27626,-0.01667,0.25959,0.09107,26.894,-795.818466,-795.810633,-795.809689,-795.851949,8
136461,O=CN1CS(=O)(=O)C1,-0.9339,63.79,-0.28077,-0.01251,0.26826,0.090671,25.019,-795.809954,-795.803047,-795.802103,-795.841657,8
136462,O=CNc1cccs1,-1.153,78.38,-0.21302,-0.02231,0.19071,0.093731,26.276,-721.629417,-721.622263,-721.621319,-721.661702,8
136463,O=CNc1ccns1,-1.4249,73.34,-0.23974,-0.0368,0.20294,0.082284,24.831,-737.68564,-737.678832,-737.677888,-737.717246,8
136464,O=CNc1ccsc1,0.4572,77.1,-0.21846,-0.01694,0.20152,0.093827,26.144,-721.633791,-721.626741,-721.625797,-721.665827,8
136465,O=CNc1ccsn1,-1.6861,73.68,-0.23625,-0.0355,0.20075,0.081788,25.095,-737.681893,-737.674874,-737.67393,-737.714486,8
136466,O=CNc1cncs1,0.4305,73.89,-0.22918,-0.03607,0.19311,0.082175,25.141,-737.682678,-737.675694,-737.67475,-737.714872,8
136467,O=CNc1cnsc1,-0.5875,73.56,-0.23529,-0.03687,0.19842,0.082205,24.912,-737.682081,-737.675195,-737.674251,-737.714178,8
136468,O=CNc1cscn1,-1.482,72.94,-0.22838,-0.03252,0.19586,0.082421,24.818,-737.695114,-737.688304,-737.68736,-737.726943,8
136469,O=CNc1nccs1,-0.2959,73.68,-0.22844,-0.03286,0.19558,0.082423,24.818,-737.69525,-737.688444,-737.687499,-737.726906,8
136470,O=CN=c1[nH]ccs1,-3.5086,76.31,-0.22454,-0.04346,0.18108,0.082098,24.516,-737.687006,-737.680378,-737.679434,-737.718341,8
136471,O=CNC(=S)N1CC1,1.5888,83.1,-0.22066,-0.04717,0.17349,0.10435,26.103,-738.83343,-738.825844,-738.8249,-738.866678,8
136472,C#CS(=O)(=O)NC=O,-0.8134,61.01,-0.28922,-0.04238,0.24684,0.065501,28.638,-794.570086,-794.561779,-794.560835,-794.603484,8
136473,O=CS(=O)(=O)C1CC1,-2.6841,66.39,-0.27158,-0.07734,0.19424,0.100425,29.634,-779.726494,-779.717949,-779.717005,-779.760332,8
136474,O=S(=O)(CO)C1CC1,1.3652,68.05,-0.27257,0.04889,0.32146,0.125245,31.276,-780.933051,-780.924463,-780.923519,-780.966669,8
136475,O=CS(=O)(=O)C1CN1,-2.074,63.37,-0.26437,-0.07379,0.19058,0.088976,28.738,-795.76701,-795.758586,-795.757642,-795.800798,8
136476,O=S(=O)(CO)C1CN1,4.2205,64.87,-0.26207,0.02647,0.28854,0.114172,30.066,-796.967737,-796.95947,-796.958526,-797.000839,8
136477,C#CCS(=O)(=O)C=O,1.6462,65.74,-0.27064,-0.08256,0.18808,0.074927,30.377,-778.506214,-778.497229,-778.496285,-778.540699,8
136478,C=CCS(=O)(=O)CO,-0.2992,71.92,-0.26433,-0.01219,0.25214,0.123799,32.706,-780.941185,-780.931812,-780.930868,-780.976547,8
136479,C#CCS(=O)(=O)CO,1.9859,67.38,-0.26744,0.00585,0.27329,0.099373,32.285,-779.706495,-779.697287,-779.696343,-779.741181,8
136480,O=CS(=O)(=O)N1CC1,2.7058,63.17,-0.27167,-0.07886,0.19281,0.089113,28.475,-795.768767,-795.760471,-795.759527,-795.802206,8
136481,O=S(=O)(CO)N1CC1,-1.9438,64.63,-0.27549,0.044,0.31949,0.113797,30.236,-796.969303,-796.96097,-796.960026,-797.002402,8
136482,C=CNS(=O)(=O)CO,-2.6851,68.5,-0.24549,0.00514,0.25063,0.112651,32.422,-796.994301,-796.985164,-796.984219,-797.028793,8
136483,ON1C(=S)NC2CC21,-4.7298,76.1,-0.21767,-0.01392,0.20375,0.105553,27.222,-738.786481,-738.779294,-738.77835,-738.818191,8
136484,ON1CC2CN2C1=S,4.675,77.42,-0.22213,-0.02534,0.19679,0.105634,26.146,-738.773915,-738.766888,-738.765944,-738.805688,8
136485,ON1C=CCNC1=S,-4.4876,80.83,-0.20987,-0.03227,0.1776,0.105756,27.653,-738.812208,-738.804709,-738.803765,-738.844581,8
136486,C=C1CNC(=S)N1O,-3.1909,84.89,-0.21226,-0.02878,0.18348,0.104841,28.61,-738.81364,-738.805882,-738.804938,-738.846085,8
136487,ON1CC=CNC1=S,4.4882,79.86,-0.21766,-0.02561,0.19205,0.105943,27.639,-738.816847,-738.809283,-738.808339,-738.849437,8
136488,C=C1CN(O)C(=S)N1,-3.8638,84.03,-0.22609,-0.03088,0.19521,0.104775,28.612,-738.813197,-738.805472,-738.804528,-738.845558,8
136489,ON1CCCNC1=S,5.6488,80.88,-0.20907,0.00399,0.21306,0.129934,29.014,-740.018497,-740.010651,-740.009707,-740.051229,8
136490,O=S1(=O)CC=CN1O,3.2722,63.22,-0.23996,-0.01163,0.22833,0.090555,28.002,-795.754087,-795.746609,-795.745665,-795.786113,8
136491,O=S1(=O)C=CCN1O,4.4482,62.92,-0.25963,-0.03776,0.22187,0.090797,27.779,-795.747635,-795.740171,-795.739226,-795.779693,8
136492,O=S1(=O)CCCN1O,-3.6719,63.69,-0.26132,0.04188,0.3032,0.114808,29.394,-796.965555,-796.957706,-796.956762,-796.99793,8
136493,ON=Cc1cccs1,1.5235,84.89,-0.22022,-0.04989,0.17033,0.092207,26.824,-721.561827,-721.554567,-721.553622,-721.593991,8
136494,ON=Cc1ccns1,-2.1785,79.59,-0.24212,-0.06561,0.17651,0.081197,25.661,-737.616651,-737.609516,-737.608571,-737.648862,8
136495,ON=Cc1ccsc1,0.9689,83.16,-0.22385,-0.04294,0.18091,0.092105,26.851,-721.560162,-721.552868,-721.551924,-721.592526,8
136496,ON=Cc1ccsn1,0.9012,79.32,-0.24199,-0.05394,0.18805,0.080734,25.545,-737.614229,-737.607246,-737.606302,-737.646146,8
136497,ON=Cc1cncs1,0.2374,79.83,-0.2364,-0.06208,0.17432,0.080771,25.627,-737.615724,-737.608643,-737.607699,-737.647801,8
136498,ON=Cc1cnsc1,0.9699,78.62,-0.2397,-0.05762,0.18208,0.080573,25.575,-737.610611,-737.60353,-737.602586,-737.642802,8
136499,ON=Cc1cscn1,1.4019,78.97,-0.23259,-0.05199,0.1806,0.080625,25.668,-737.616961,-737.609883,-737.608939,-737.649111,8
136500,ON=Cc1nccs1,-0.3714,80.27,-0.23108,-0.06159,0.16949,0.081159,25.797,-737.624467,-737.617367,-737.616423,-737.656511,8
136501,ONC(=S)N1CCC1,-4.7382,82.16,-0.22175,-0.00901,0.21274,0.127783,30.108,-739.980575,-739.972059,-739.971114,-740.014423,8
136502,ONC(=S)NC1CC1,3.1205,80.59,-0.22322,-0.01251,0.21071,0.126603,31.999,-739.975961,-739.96702,-739.966075,-740.010467,8
136503,C=CCNC(=S)NO,3.6484,85.24,-0.22712,-0.01584,0.21128,0.125988,32.987,-739.986688,-739.977217,-739.976273,-740.022372,8
136504,C#CCNC(=S)NO,3.3902,80.1,-0.2312,-0.01886,0.21234,0.101721,32.535,-738.753299,-738.743936,-738.742992,-738.788478,8
136505,C=CS(=O)(=O)C=NO,-1.327,69.39,-0.28656,-0.06609,0.22047,0.088134,30.441,-795.73818,-795.729439,-795.728495,-795.772441,8
136506,C#CS(=O)(=O)C=NO,-1.7407,66.64,-0.29664,-0.07068,0.22596,0.064598,29.418,-794.492547,-794.484069,-794.483125,-794.526273,8
136507,O=[N+]([O-])c1cccs1,4.623,72.01,-0.27022,-0.09407,0.17615,0.069625,23.411,-757.463413,-757.456965,-757.456021,-757.494836,8
136508,O=[N+]([O-])c1ccns1,-2.1056,66.24,-0.29319,-0.11377,0.17942,0.057852,22.325,-773.508301,-773.501979,-773.501035,-773.539759,8
136509,O=[N+]([O-])c1ccsc1,-3.982,70.8,-0.26939,-0.08479,0.1846,0.069569,23.496,-757.466214,-757.459779,-757.458835,-757.497733,8
136510,O=[N+]([O-])c1ccsn1,4.3505,66.05,-0.29508,-0.09665,0.19843,0.057632,22.439,-773.511363,-773.505045,-773.504101,-773.543049,8
136511,O=[N+]([O-])c1cncs1,-3.1644,66.8,-0.28952,-0.10637,0.18315,0.058005,22.318,-773.513141,-773.506819,-773.505875,-773.544575,8
136512,O=[N+]([O-])c1cnsc1,2.3414,66.23,-0.29707,-0.09773,0.19934,0.057838,22.342,-773.51289,-773.506605,-773.505661,-773.544365,8
136513,O=[N+]([O-])c1cscn1,4.7721,66.68,-0.28735,-0.09027,0.19708,0.057749,22.442,-773.516059,-773.509753,-773.508809,-773.547627,8
136514,O=[N+]([O-])c1nccs1,-4.818,67.48,-0.28355,-0.10707,0.17648,0.057777,22.422,-773.512686,-773.506364,-773.505419,-773.544138,8
136515,O=S(=O)(NO)C1CC1,-3.4006,64.65,-0.28212,0.03013,0.31225,0.113293,31.095,-796.929373,-796.920806,-796.919862,-796.962968,8
136516,C=CCS(=O)(=O)NO,-0.1174,69.06,-0.26444,-0.00898,0.25546,0.112093,32.457,-796.945669,-796.93643,-796.935486,-796.9805,8
136517,C#CCS(=O)(=O)NO,1.9802,63.91,-0.27591,0.00508,0.28099,0.088092,31.746,-795.71331,-795.704374,-795.70343,-795.747222,8
136518,C1=CC2CC12.[O][S]=O,1.7289,76.42,-0.23169,-0.09846,0.13323,0.099814,28.949,-742.571263,-742.562244,-742.5613,-742.608429,8
136519,C=CCCC=S([O])[O],2.8328,75.81,-0.25382,-0.03677,0.21705,0.12489,31.14,-743.784914,-743.776099,-743.775155,-743.819214,8
136520,C1CC2NC12.[O][S]=O,3.0085,67.39,-0.21401,-0.13736,0.07665,0.112531,29.456,-759.840625,-759.831127,-759.830183,-759.880407,8
136521,C1CC2OC12.[O][S]=O,2.4415,67.23,-0.27549,-0.09181,0.18368,0.100396,28.539,-779.730552,-779.721785,-779.72084,-779.766319,8
136522,[CH2]C=NCC=S([O])[O],1.9445,76.81,-0.209,-0.04553,0.16347,0.113136,31.124,-759.830875,-759.821816,-759.820872,-759.866367,8
136523,C=COCC=S([O])[O],1.4419,68.54,-0.2382,-0.05226,0.18594,0.101395,29.391,-779.707163,-779.698772,-779.697828,-779.740987,8
136525,O=S1(=O)C=CC=CO1,-4.6555,63.97,-0.25414,-0.0697,0.18444,0.080485,25.236,-778.562539,-778.555872,-778.554927,-778.593691,8
136526,O=S1(=O)CC2CC1C2,-4.9028,70.0,-0.27122,0.05621,0.32743,0.128865,26.68,-743.811026,-743.804481,-743.803537,-743.841686,8
136527,O=[SH](=O)CC1C[C]N1,1.6266,68.71,-0.20887,-0.01535,0.19352,0.112958,28.41,-759.777505,-759.769546,-759.768602,-759.811087,8
136528,C=CCS(=O)(=O)C=O,2.0682,69.36,-0.26081,-0.07846,0.18235,0.098788,29.094,-779.7398,-779.731371,-779.730427,-779.773609,8
136529,O=S1(=O)CC2CC2C1,4.7883,70.1,-0.27687,0.05133,0.3282,0.127858,27.954,-743.819521,-743.812399,-743.811455,-743.851135,8
136530,O=S1(=O)CC2CC2N1,4.3345,65.75,-0.25834,0.04805,0.30639,0.116743,27.088,-759.86446,-759.857663,-759.856719,-759.895476,8
136531,O=S1(=O)CC2CC2O1,-4.8013,62.53,-0.2906,0.04369,0.33429,0.104159,26.094,-779.749966,-779.743277,-779.742333,-779.781053,8
136532,O=S1(=O)CC2CN2C1,-3.4109,66.95,-0.251,0.04804,0.29904,0.116148,27.024,-759.85282,-759.845897,-759.844952,-759.884016,8
136533,O=S1(=O)CC2CN2N1,-3.8914,63.66,-0.25196,0.03755,0.28951,0.104287,26.549,-775.874909,-775.868051,-775.867107,-775.906212,8
136534,O=S1(=O)CC2NC2C1,-2.9842,66.58,-0.27044,0.0427,0.31314,0.116414,27.015,-759.859551,-759.85249,-759.851546,-759.891958,8
136535,O=S1(=O)CC2OC2C1,-3.3867,63.17,-0.29157,0.03929,0.33086,0.103522,26.335,-779.743328,-779.736411,-779.735467,-779.77514,8
136536,C#CC1CS(=O)(=O)C1,-4.1424,71.04,-0.27798,0.01745,0.29543,0.101864,29.27,-742.575934,-742.568083,-742.567139,-742.608652,8
136537,C#CC1CCS1(=O)=O,-1.3748,72.17,-0.26762,-0.00479,0.26283,0.101845,29.357,-742.577445,-742.569456,-742.568511,-742.61028,8
136538,N#CC1CS(=O)(=O)C1,0.6636,65.83,-0.30699,-0.00481,0.30218,0.091555,27.202,-758.680029,-758.672536,-758.671592,-758.712576,8
136539,N#CC1CCS1(=O)=O,1.865,66.62,-0.30372,-0.02842,0.2753,0.091532,27.29,-758.679918,-758.672279,-758.671335,-758.712638,8
136540,O=S1(=O)C=CC2CC21,5.0559,68.55,-0.26976,-0.03366,0.2361,0.104364,26.23,-742.606941,-742.60028,-742.599336,-742.637846,8
136541,O=S1(=O)CCC2CC21,-4.4862,69.84,-0.27757,0.04703,0.3246,0.128117,27.805,-743.816252,-743.809171,-743.808227,-743.847722,8
136542,O=S1(=O)C=CC2CN21,5.0903,64.97,-0.27412,-0.04325,0.23087,0.092739,25.228,-758.649868,-758.643412,-758.642468,-758.68055,8
136543,O=S1(=O)CCC2CN21,-4.6425,66.38,-0.26914,0.04382,0.31296,0.116491,26.864,-759.858695,-759.851801,-759.850857,-759.889983,8
136544,O=S1(=O)C=CC2NC21,5.1184,65.34,-0.26625,-0.04142,0.22483,0.092654,25.556,-758.639779,-758.63321,-758.632265,-758.670621,8
136545,O=S1(=O)CCC2NC21,5.1501,66.69,-0.26056,0.04493,0.30549,0.116614,27.066,-759.858562,-759.851639,-759.850695,-759.889766,8
136546,O=S1(=O)C=CC2OC21,3.9424,61.42,-0.28179,-0.05821,0.22358,0.079891,24.82,-778.519158,-778.512659,-778.511715,-778.55,8
136547,O=S1(=O)CCC2OC21,-4.1633,62.95,-0.27566,0.04941,0.32507,0.103809,26.304,-779.739539,-779.732675,-779.73173,-779.770779,8
136548,O=S1(=O)CC=CCC1,-4.1692,71.76,-0.26698,-0.00052,0.26646,0.127593,28.589,-743.834732,-743.82733,-743.826386,-743.866467,8
136549,O=S1(=O)C=CCCC1,-5.1831,72.92,-0.27222,-0.02426,0.24796,0.127857,28.492,-743.832098,-743.824722,-743.823777,-743.863876,8
136550,O=S1(=O)CCCCC1,4.474,73.53,-0.27306,0.05976,0.33282,0.151865,29.911,-745.047035,-745.039459,-745.038515,-745.078775,8
136551,O=S1(=O)CC=CCN1,4.0156,67.8,-0.26292,-0.00207,0.26085,0.116453,27.856,-759.881287,-759.874106,-759.873162,-759.912688,8
136552,O=S1(=O)CCC=CN1,3.7792,68.02,-0.23512,0.01257,0.24769,0.116506,28.117,-759.888481,-759.881255,-759.880311,-759.919915,8
136553,O=S1(=O)CCCCN1,4.3159,69.64,-0.26655,0.05814,0.32469,0.140741,29.212,-761.094268,-761.086871,-761.085926,-761.125796,8
136554,O=S1(=O)CC=CCO1,-4.5949,64.13,-0.27932,-0.0111,0.26822,0.104208,26.629,-779.766572,-779.759618,-779.758674,-779.797849,8
136555,O=S1(=O)CCC=CO1,4.3087,64.01,-0.25808,0.00352,0.2616,0.104228,26.736,-779.769146,-779.762179,-779.761235,-779.800424,8
136556,O=S1(=O)CCCCO1,4.9861,65.97,-0.30118,0.06015,0.36133,0.128484,28.01,-780.980085,-780.972913,-780.971969,-781.011479,8
136557,O=S1(=O)CCCNC1,4.0618,70.48,-0.23434,0.05857,0.29291,0.140544,29.385,-761.084423,-761.076897,-761.075953,-761.116156,8
136558,O=S1(=O)CCC=NN1,3.2754,65.21,-0.25021,-0.01589,0.23432,0.104142,27.517,-775.914785,-775.907527,-775.906583,-775.946422,8
136559,O=S1(=O)CCCNN1,3.598,66.65,-0.25077,0.05945,0.31022,0.129148,28.599,-777.109986,-777.10272,-777.101776,-777.141389,8
136560,O=S1(=O)CCC=NO1,4.7958,61.12,-0.2895,-0.0479,0.2416,0.091427,26.26,-795.773139,-795.766151,-795.765206,-795.804747,8
136561,O=S1(=O)CCCOC1,-4.0914,67.22,-0.26015,0.04859,0.30874,0.127543,28.484,-780.956312,-780.948896,-780.947952,-780.988028,8
136562,O=S1(=O)CCCON1,-3.7302,64.2,-0.25907,0.0432,0.30227,0.115751,28.029,-796.963016,-796.955778,-796.954833,-796.994477,8
136563,C#CC1CS(=O)(=O)N1,-4.1078,66.06,-0.27418,0.0041,0.27828,0.090687,28.416,-758.622822,-758.615144,-758.6142,-758.655347,8
136564,N#CC1CS(=O)(=O)N1,-0.9275,61.1,-0.29531,-0.0182,0.27711,0.080227,26.47,-774.724929,-774.717584,-774.71664,-774.757275,8
136565,O=S1(=O)C=CN2CC21,-4.0793,65.31,-0.26371,-0.03509,0.22862,0.092461,25.387,-758.639614,-758.633045,-758.632101,-758.6705,8
136566,O=S1(=O)CCN2CC21,-3.1957,66.76,-0.25744,0.03248,0.28992,0.11618,26.946,-759.846477,-759.839551,-759.838607,-759.877723,8
136567,O=S1(=O)C=CNCC1,6.4547,69.59,-0.22568,-0.00202,0.22366,0.116739,28.376,-759.882718,-759.875329,-759.874385,-759.914428,8
136568,O=S1(=O)CCNCC1,3.7092,70.22,-0.24534,0.05146,0.2968,0.140469,29.401,-761.083192,-761.075708,-761.074764,-761.114873,8
136569,O=S1(=O)CCN=CN1,1.7773,64.39,-0.26421,-0.00071,0.2635,0.104737,27.216,-775.944496,-775.937291,-775.936347,-775.976117,8
136570,O=S1(=O)C=NNCC1,4.6904,66.57,-0.24909,-0.03322,0.21587,0.10462,27.315,-775.905193,-775.898003,-775.897059,-775.936808,8
136571,C#CC1CS(=O)(=O)O1,-3.9987,62.9,-0.29501,-0.01707,0.27794,0.078383,27.241,-778.507721,-778.50022,-778.499275,-778.540453,8
136572,O=S1(=O)C=COCC1,-4.1684,65.37,-0.25667,-0.01585,0.24082,0.104295,26.816,-779.75384,-779.746797,-779.745853,-779.78532,8
136573,O=S1(=O)CCOCC1,3.1879,66.83,-0.28277,0.05963,0.3424,0.127772,28.374,-780.960966,-780.953632,-780.952688,-780.992577,8
136574,O=S1(=O)C=NOCC1,-2.0172,62.55,-0.28065,-0.05258,0.22807,0.091264,26.344,-795.754619,-795.747594,-795.74665,-795.786138,8
136575,O=S1(=O)CN2CC1C2,-3.8243,66.76,-0.24222,0.04423,0.28645,0.117097,25.972,-759.835052,-759.828579,-759.827635,-759.865678,8
136576,C#CC1NCS1(=O)=O,-1.6592,68.92,-0.26915,-0.01404,0.25511,0.090361,28.858,-758.609272,-758.601322,-758.600378,-758.641957,8
136577,N#CC1NCS1(=O)=O,1.585,63.51,-0.29607,-0.03725,0.25882,0.079918,26.897,-774.710522,-774.702912,-774.701968,-774.743034,8
136578,O=S1(=O)CNC2CC21,-4.9739,66.63,-0.24483,0.04322,0.28805,0.116454,27.329,-759.849183,-759.842194,-759.84125,-759.880453,8
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136612,C#CC1COS1(=O)=O,3.7051,63.52,-0.29024,-0.02122,0.26902,0.078607,27.254,-778.507879,-778.500279,-778.499335,-778.540464,8
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136625,N#CS(=O)(=O)C1CN1,4.9357,63.14,-0.29989,-0.04723,0.25266,0.079021,27.601,-774.680201,-774.672249,-774.671305,-774.71334,8
136626,N#CS(=O)(=O)N1CC1,4.6878,63.05,-0.30933,-0.04257,0.26676,0.079071,27.264,-774.68496,-774.677147,-774.676202,-774.718034,8
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136628,O=S(=O)(O)C1CCN1,-5.9491,63.27,-0.2709,0.04006,0.31096,0.115228,28.829,-796.996505,-796.988661,-796.987717,-797.029291,8
136629,O=S(=O)(O)C1CNC1,-1.2764,62.96,-0.24294,0.03928,0.28222,0.114801,29.39,-796.990949,-796.982739,-796.981795,-797.024395,8
136630,O=S(=O)(O)CC1CC1,-1.7514,67.11,-0.29042,0.04841,0.33883,0.124998,31.351,-780.951623,-780.942954,-780.94201,-780.985598,8
136631,O=S(=O)(O)CC1CN1,-2.1051,64.1,-0.26277,0.04629,0.30906,0.113617,30.449,-796.990344,-796.981757,-796.980813,-797.024602,8
136632,C=CC=CS(=O)(=O)O,2.8355,76.92,-0.26265,-0.0678,0.19485,0.100661,30.933,-779.757319,-779.748558,-779.747614,-779.79132,8
136633,C#CC=CS(=O)(=O)O,-3.3683,71.77,-0.27393,-0.07384,0.20009,0.076577,30.182,-778.521368,-778.512866,-778.511922,-778.554841,8
136634,C=CC(=C)S(=O)(=O)O,-2.1302,70.38,-0.25937,-0.05616,0.20321,0.100642,31.12,-779.752317,-779.743728,-779.742784,-779.78562,8
136635,C#CC(=C)S(=O)(=O)O,2.2712,67.39,-0.27174,-0.06302,0.20872,0.076353,30.503,-778.518053,-778.509581,-778.508637,-778.551328,8
136636,C=CC#CS(=O)(=O)O,-3.9163,74.09,-0.27403,-0.06995,0.20408,0.077431,29.556,-778.514452,-778.50575,-778.504806,-778.549782,8
136637,C#CC#CS(=O)(=O)O,-3.4464,73.62,-0.28356,-0.07173,0.21183,0.053988,28.462,-777.284245,-777.276154,-777.27521,-777.317445,8
136638,C=CCCS(=O)(=O)O,3.1235,70.14,-0.27277,0.00059,0.27336,0.123938,32.624,-780.96142,-780.952137,-780.951192,-780.99642,8
136639,C#CCCS(=O)(=O)O,-0.093,64.87,-0.27036,0.03468,0.30504,0.099856,31.938,-779.726982,-779.717933,-779.716989,-779.761634,8
136640,O=S(=O)(O)CN1CC1,-2.2744,64.49,-0.25947,0.04427,0.30374,0.112972,30.356,-796.979193,-796.970666,-796.969722,-797.013134,8
136641,S=C1N2CC2C2CN12,5.0769,79.11,-0.21781,-0.06032,0.15749,0.10672,24.225,-701.6405,-701.634288,-701.633343,-701.671247,8
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136660,c1scc2c1C1CC2C1,-1.8192,93.84,-0.21956,0.00673,0.22629,0.137057,27.519,-707.673491,-707.667036,-707.666092,-707.704434,9
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136664,c1nc2c(s1)C1CC2C1,-1.2125,88.56,-0.21316,-0.01988,0.19328,0.125227,26.422,-723.715948,-723.709542,-723.708598,-723.747077,9
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136667,c1cc2c(s1)C1CC1C2,0.8773,92.78,-0.20852,-0.00202,0.2065,0.136289,28.478,-707.698685,-707.691787,-707.690843,-707.730134,9
136668,c1cc2c(s1)N1CC1C2,-0.8476,89.12,-0.20552,-0.00291,0.20261,0.124439,27.643,-723.731364,-723.724598,-723.723654,-723.762693,9
136669,c1nsc2c1CC1CC21,3.3422,88.04,-0.23541,-0.02225,0.21316,0.124877,27.193,-723.749424,-723.742733,-723.741788,-723.780759,9
136670,c1nsc2c1CC1CN21,-3.3048,84.52,-0.23228,-0.02318,0.2091,0.113033,26.345,-739.781771,-739.775213,-739.774268,-739.812988,9
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136675,c1nc2c(s1)C1CC1C2,1.2336,88.68,-0.22112,-0.01962,0.2015,0.12475,27.367,-723.754519,-723.747801,-723.746857,-723.785865,9
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136677,C1c2nnsc2C2CC12,3.9913,85.29,-0.24541,-0.04878,0.19663,0.112302,26.807,-739.779746,-739.773049,-739.772105,-739.811088,9
136678,C1c2nnsc2N2CC12,-4.0107,82.01,-0.24268,-0.05079,0.19189,0.100383,26.01,-755.810511,-755.803929,-755.802985,-755.841751,9
136679,c1snc2c1C1CC1C2,2.2483,89.07,-0.23227,-0.02432,0.20795,0.124574,27.422,-723.754047,-723.747366,-723.746422,-723.785343,9
136680,c1snc2c1N1CC1C2,-2.0235,85.33,-0.22813,-0.02858,0.19955,0.112697,26.585,-739.787295,-739.780752,-739.779808,-739.818461,9
136681,C1c2nsnc2C2CC12,2.9941,84.82,-0.24399,-0.04686,0.19713,0.112947,26.344,-739.807644,-739.801141,-739.800197,-739.838814,9
136682,C1c2nsnc2N2CC12,-2.7574,81.0,-0.24145,-0.0512,0.19025,0.101104,25.464,-755.841518,-755.835155,-755.834211,-755.872566,9
136683,c1cc2c(s1)CC1CC21,-0.9327,92.29,-0.21046,-0.0041,0.20636,0.136305,28.462,-707.698431,-707.691528,-707.690584,-707.72989,9
136684,c1cc2c(s1)CC1CN21,0.553,88.74,-0.20888,-0.00825,0.20063,0.124539,27.574,-723.732719,-723.725957,-723.725012,-723.764069,9
136685,c1nc2c(s1)CC1CC21,0.8995,88.18,-0.22139,-0.02134,0.20005,0.124771,27.341,-723.753837,-723.747113,-723.746168,-723.785195,9
136686,c1nc2c(s1)CC1CN21,-0.4685,84.66,-0.21851,-0.02668,0.19183,0.113047,26.394,-739.788003,-739.781429,-739.780485,-739.819244,9
136687,c1nsc2c1C1CC1C2,-3.1882,87.52,-0.23327,-0.02461,0.20866,0.124846,27.198,-723.748823,-723.742125,-723.741181,-723.780168,9
136688,c1nsc2c1N1CC1C2,2.7958,84.12,-0.22829,-0.02945,0.19884,0.113037,26.327,-739.781825,-739.775269,-739.774325,-739.813053,9
136689,C1c2snnc2C2CC12,3.3975,84.63,-0.24363,-0.05102,0.19261,0.112272,26.796,-739.778605,-739.771904,-739.77096,-739.809956,9
136690,C1c2snnc2N2CC12,-2.9623,81.26,-0.23894,-0.0569,0.18204,0.100477,25.876,-755.811226,-755.804676,-755.803732,-755.842456,9
136691,c1cc2c(s1)C1CN2C1,0.4059,88.72,-0.20792,-0.00937,0.19855,0.124991,26.699,-723.683716,-723.677273,-723.676329,-723.714851,9
136692,c1nsc2c1N1CC2C1,2.7701,84.14,-0.23598,-0.0297,0.20628,0.113654,25.331,-739.734748,-739.72857,-739.727626,-739.765621,9
136693,c1scc2c1C1CN2C1,1.3413,89.65,-0.22576,0.0015,0.22726,0.125187,26.734,-723.695303,-723.688979,-723.688035,-723.726147,9
136694,c1snc2c1N1CC2C1,-2.0459,85.25,-0.23588,-0.02034,0.21554,0.11345,25.706,-739.744647,-739.738484,-739.73754,-739.775382,9
136695,c1nc2c(s1)C1CN2C1,0.5508,84.62,-0.22021,-0.02734,0.19287,0.113377,25.594,-739.737034,-739.730761,-739.729817,-739.768082,9
136696,C1C2CN1c1nnsc12,-3.2483,81.36,-0.24625,-0.05604,0.19021,0.100979,24.987,-755.763596,-755.757387,-755.756442,-755.7945,9
136697,c1snc2c1C1CN2C1,2.0284,85.16,-0.23626,-0.01958,0.21668,0.113515,25.633,-739.746594,-739.740446,-739.739502,-739.777321,9
136698,C1C2CN1c1nsnc12,-2.9982,80.79,-0.24748,-0.0436,0.20388,0.101733,24.718,-755.796443,-755.790432,-755.789488,-755.827074,9
136699,c1cc2c(s1)N1CC2C1,0.7638,88.62,-0.20743,-0.00844,0.19899,0.12493,26.72,-723.682029,-723.675586,-723.674642,-723.713152,9
136700,c1nc2c(s1)N1CC2C1,0.9798,84.55,-0.21991,-0.02602,0.19389,0.113294,25.661,-739.733925,-739.72765,-739.726706,-739.76494,9
136701,c1nsc2c1C1CN2C1,3.125,84.02,-0.23617,-0.02829,0.20788,0.113599,25.361,-739.733084,-739.7269,-739.725955,-739.763958,9
136702,C1C2CN1c1snnc12,3.6803,81.25,-0.24652,-0.05458,0.19194,0.100889,25.061,-755.760123,-755.753906,-755.752962,-755.791022,9
136703,c1cc2c(s1)C1CN1C2,-0.6604,89.01,-0.2124,-0.01132,0.20108,0.124573,27.505,-723.731589,-723.724836,-723.723891,-723.762955,9
136704,c1nsc2c1CN1CC21,1.7907,84.3,-0.23304,-0.03221,0.20083,0.113119,26.249,-739.781193,-739.77464,-739.773696,-739.812445,9
136705,c1scc2c1CN1CC21,-0.0842,89.73,-0.2205,-0.01273,0.20777,0.124492,27.587,-723.734406,-723.727677,-723.726733,-723.765744,9
136706,c1snc2c1CN1CC21,0.4447,85.52,-0.23196,-0.03323,0.19873,0.112835,26.448,-739.785843,-739.779306,-739.778362,-739.817044,9
136707,c1nc2c(s1)C1CN1C2,-0.3184,84.99,-0.22334,-0.02904,0.1943,0.112983,26.419,-739.786334,-739.779753,-739.778809,-739.817602,9
136708,C1c2nnsc2C2CN12,2.4216,81.66,-0.24315,-0.05897,0.18418,0.100498,25.881,-755.810351,-755.803787,-755.802843,-755.841614,9
136709,c1snc2c1C1CN1C2,0.7307,85.51,-0.23049,-0.03352,0.19697,0.11278,26.482,-739.786165,-739.779625,-739.778681,-739.817371,9
136710,C1c2nsnc2C2CN12,1.4968,81.41,-0.24227,-0.05681,0.18546,0.101084,25.433,-755.838327,-755.831959,-755.831015,-755.869411,9
136711,c1cc2c(s1)CN1CC21,0.5086,88.72,-0.21393,-0.01196,0.20197,0.124622,27.48,-723.731788,-723.725038,-723.724094,-723.763154,9
136712,c1nc2c(s1)CN1CC21,0.5165,84.73,-0.22345,-0.02952,0.19393,0.113042,26.385,-739.786206,-739.779628,-739.778683,-739.817473,9
136713,c1nsc2c1C1CN1C2,-1.7508,83.94,-0.23129,-0.0328,0.19849,0.113122,26.24,-739.781267,-739.774716,-739.773772,-739.812523,9
136714,C1c2snnc2C2CN12,-1.9877,81.15,-0.24097,-0.05968,0.18129,0.100506,25.858,-755.809953,-755.803393,-755.802448,-755.841219,9
136715,c1snc2c1C1CN1N2,1.1878,83.14,-0.21516,-0.02842,0.18674,0.101062,26.25,-755.812473,-755.806037,-755.805092,-755.843497,9
136716,C1=C2C(=NN3CC23)SN1,2.0097,86.84,-0.19624,-0.03038,0.16586,0.1,27.047,-755.783928,-755.777204,-755.77626,-755.815231,9
136717,c1scc2c1C1CC2N1,-0.3215,90.05,-0.21748,-0.00174,0.21574,0.125866,26.73,-723.710754,-723.704406,-723.703462,-723.741664,9
136718,c1snc2c1C1CC2N1,2.6699,85.57,-0.23684,-0.02012,0.21672,0.113738,25.784,-739.753455,-739.747266,-739.746322,-739.784245,9
136719,C1C2NC1c1nsnc12,2.0849,81.69,-0.23747,-0.04508,0.19239,0.102376,24.74,-755.812007,-755.805967,-755.805022,-755.842705,9
136720,c1cc2c(s1)C1CC2N1,1.2049,88.97,-0.21046,-0.00755,0.20291,0.125318,26.753,-723.693006,-723.686549,-723.685605,-723.724169,9
136721,c1nc2c(s1)C1CC2N1,1.4106,84.83,-0.22281,-0.02458,0.19823,0.113688,25.692,-739.745991,-739.739694,-739.738749,-739.777073,9
136722,c1nsc2c1C1CC2N1,3.585,84.24,-0.23764,-0.02743,0.21021,0.113971,25.413,-739.744193,-739.737984,-739.73704,-739.775129,9
136723,C1C2NC1c1snnc12,4.1047,81.33,-0.24776,-0.05315,0.19461,0.101303,25.086,-755.77249,-755.766254,-755.765309,-755.803449,9
136724,c1cc2c(s1)CC1NC21,1.3619,88.92,-0.21518,-0.006,0.20918,0.124895,27.618,-723.736999,-723.730251,-723.729307,-723.768362,9
136725,c1nsc2c1C1NC1C2,3.6297,84.17,-0.23908,-0.02607,0.21301,0.113423,26.358,-739.787371,-739.780826,-739.779882,-739.818623,9
136726,c1scc2c1CC1NC21,-1.8039,89.96,-0.22397,-0.00563,0.21834,0.124812,27.716,-723.739993,-723.733268,-723.732324,-723.771322,9
136727,c1snc2c1C1NC1C2,-2.6129,85.55,-0.23807,-0.0258,0.21227,0.113131,26.597,-739.792707,-739.786173,-739.785229,-739.823907,9
136728,c1nc2c(s1)CC1NC21,-1.3502,84.78,-0.22722,-0.02282,0.2044,0.113353,26.5,-739.792164,-739.785595,-739.784651,-739.823423,9
136729,C1c2snnc2C2NC12,-3.8602,81.26,-0.24934,-0.05222,0.19712,0.100823,25.968,-755.816827,-755.810278,-755.809334,-755.848082,9
136730,c1snc2c1CC1NC21,-2.3313,85.54,-0.23885,-0.02586,0.21299,0.113187,26.565,-739.79206,-739.785531,-739.784587,-739.823249,9
136731,C1c2nsnc2C2NC12,-3.3604,81.16,-0.24981,-0.0489,0.20091,0.10147,25.53,-755.845538,-755.839181,-755.838237,-755.876611,9
136732,c1cc2c(s1)C1NC1C2,-1.1895,89.41,-0.21447,-0.00662,0.20785,0.124859,27.628,-723.737127,-723.730376,-723.729432,-723.768496,9
136733,c1nc2c(s1)C1NC1C2,-1.5476,85.2,-0.2273,-0.02359,0.20371,0.113313,26.512,-739.792723,-739.786152,-739.785208,-739.82399,9
136734,c1nsc2c1CC1NC21,-3.6544,84.54,-0.24135,-0.02694,0.21441,0.113414,26.361,-739.787164,-739.780615,-739.779671,-739.818423,9
136735,C1c2nnsc2C2NC12,-4.2869,81.63,-0.25115,-0.05289,0.19826,0.100829,25.965,-755.817141,-755.810592,-755.809647,-755.848401,9
136736,c1cc2c(s1)C1CC1N2,1.105,89.18,-0.18292,-0.00087,0.18205,0.124696,28.246,-723.736936,-723.730099,-723.729155,-723.768288,9
136737,C1=CC2=NC3CC3N2S1,-1.5589,86.82,-0.18915,-0.03034,0.15881,0.112104,27.134,-739.770809,-739.76404,-739.763096,-739.802378,9
136738,c1nsc2c1NC1CC21,3.5854,84.65,-0.20046,-0.02174,0.17872,0.113247,26.956,-739.786635,-739.780018,-739.779074,-739.817842,9
136739,C1=NSN2C1=NC1CC12,0.778,83.07,-0.20005,-0.05428,0.14577,0.100204,26.164,-755.817373,-755.810688,-755.809744,-755.849137,9
136740,c1scc2c1NC1CC21,2.1051,90.7,-0.19042,0.00229,0.19271,0.124665,28.394,-723.742273,-723.735461,-723.734517,-723.773543,9
136741,c1snc2c1NC1CC21,2.6735,86.59,-0.20188,-0.0183,0.18358,0.113004,27.253,-739.793791,-739.787176,-739.786232,-739.824927,9
136742,c1nc2c(s1)C1CC1N2,1.4538,85.09,-0.19046,-0.01966,0.1708,0.11321,27.101,-739.794511,-739.78786,-739.786916,-739.825755,9
136743,[CH]1[N]C2=NC3CC3N2S1,-0.9933,82.54,-0.20507,-0.05054,0.15453,0.100588,25.926,-755.825949,-755.819414,-755.81847,-755.857285,9
136744,C1C2Nc3nnsc3C12,4.2654,81.72,-0.21064,-0.04915,0.16149,0.100767,26.461,-755.81818,-755.811599,-755.810654,-755.849355,9
136745,c1snc2c1C1CC1N2,3.0935,86.5,-0.20287,-0.01386,0.18901,0.113125,27.277,-739.800247,-739.793614,-739.79267,-739.831388,9
136746,C1C2Nc3nsnc3C12,3.947,82.4,-0.21371,-0.0368,0.17691,0.101414,26.267,-755.852669,-755.846201,-755.845257,-755.883695,9
136747,c1cc2c(s1)NC1CC21,-1.3605,89.4,-0.18115,0.00606,0.18721,0.124574,28.368,-723.735303,-723.72844,-723.727496,-723.766652,9
136748,C1=[SH]C2=NC3CC3N2C1,-0.2156,86.55,-0.18755,0.00624,0.19379,0.112232,27.341,-739.785787,-739.779023,-739.778078,-739.817208,9
136749,c1nc2c(s1)NC1CC21,-1.3654,85.76,-0.19222,-0.01232,0.1799,0.112955,27.285,-739.78971,-739.783025,-739.782081,-739.820955,9
136750,C1=NN2C(=NC3CC32)S1,0.1057,83.16,-0.20573,-0.0206,0.18513,0.100432,26.226,-755.820427,-755.81381,-755.812866,-755.85186,9
136751,C1=NSC2=NC3CC3N12,-2.5715,82.0,-0.21065,-0.01133,0.19932,0.100928,25.958,-755.840577,-755.834059,-755.833114,-755.871809,9
136752,C1=C2C(=NC3CC23)SN1,0.688,89.49,-0.19784,-0.02285,0.17499,0.112537,27.563,-739.769899,-739.763133,-739.762188,-739.801209,9
136753,C1C2Nc3snnc3C12,-4.2277,83.52,-0.21306,-0.03563,0.17743,0.100285,27.122,-755.818964,-755.812123,-755.811179,-755.85034,9
136754,c1scc2c1C1CC2O1,0.5831,85.77,-0.23065,-0.0068,0.22385,0.112652,26.246,-743.585841,-743.579538,-743.578594,-743.616745,9
136755,c1snc2c1C1CC2O1,1.2982,81.44,-0.24049,-0.02784,0.21265,0.100931,25.196,-759.635394,-759.629256,-759.628312,-759.666187,9
136756,C1C2OC1c1nsnc12,2.2818,77.23,-0.25169,-0.05137,0.20032,0.089156,24.25,-775.685369,-775.679374,-775.67843,-775.716063,9
136757,c1cc2c(s1)C1CC2O1,-0.1918,84.6,-0.21495,-0.01496,0.19999,0.112543,26.177,-743.575764,-743.569366,-743.568422,-743.606899,9
136758,c1nc2c(s1)C1CC2O1,0.0092,80.53,-0.22695,-0.03183,0.19512,0.100885,25.127,-759.628212,-759.62197,-759.621026,-759.659271,9
136759,c1nsc2c1C1CC2O1,2.1998,79.91,-0.2419,-0.03512,0.20678,0.101165,24.849,-759.62616,-759.620003,-759.619059,-759.657087,9
136760,C1C2OC1c1snnc12,2.7108,77.11,-0.25246,-0.06069,0.19177,0.088484,24.519,-775.653893,-775.647707,-775.646763,-775.684846,9
136761,c1cc2c(s1)CC1OC21,-0.2443,84.62,-0.22333,-0.01496,0.20837,0.112082,26.881,-743.620644,-743.613986,-743.613042,-743.651976,9
136762,c1nsc2c1C1OC1C2,2.0263,79.99,-0.24945,-0.03483,0.21462,0.100591,25.623,-759.670455,-759.663998,-759.663054,-759.701676,9
136763,c1scc2c1CC1OC21,-0.2911,85.79,-0.23383,-0.01308,0.22075,0.112033,26.946,-743.624038,-743.617413,-743.616468,-743.655325,9
136764,c1snc2c1C1OC1C2,-1.0473,81.43,-0.24732,-0.03348,0.21384,0.100341,25.833,-759.676124,-759.669687,-759.668743,-759.707283,9
136765,c1nc2c(s1)CC1OC21,-0.2285,80.54,-0.23621,-0.0313,0.20491,0.100521,25.768,-759.675053,-759.668573,-759.667629,-759.70628,9
136766,C1c2snnc2C2OC12,-2.2763,77.14,-0.25974,-0.06055,0.19919,0.087979,25.238,-775.699033,-775.692569,-775.691625,-775.730259,9
136767,c1snc2c1CC1OC21,-0.8781,81.43,-0.24731,-0.03408,0.21323,0.100393,25.796,-759.674929,-759.6685,-759.667555,-759.706074,9
136768,C1c2nsnc2C2OC12,-1.8468,77.12,-0.25885,-0.05734,0.20151,0.08868,24.753,-775.727725,-775.721468,-775.720524,-775.758752,9
136769,c1cc2c(s1)C1OC1C2,0.228,85.11,-0.22319,-0.01683,0.20636,0.112063,26.882,-743.620701,-743.614043,-743.613099,-743.652033,9
136770,c1nc2c(s1)C1OC1C2,-0.0945,80.89,-0.23624,-0.0333,0.20294,0.100491,25.775,-759.675744,-759.669263,-759.668319,-759.706979,9
136771,c1nsc2c1CC1OC21,-2.2322,80.38,-0.25028,-0.03743,0.21285,0.100598,25.611,-759.669858,-759.663402,-759.662458,-759.701078,9
136772,C1c2nnsc2C2OC12,-2.8303,77.47,-0.26073,-0.06277,0.19796,0.088009,25.204,-775.699183,-775.69273,-775.691785,-775.730403,9
136773,c1cc2c(s1)C1CC1O2,0.62,84.98,-0.20015,-0.00681,0.19334,0.112122,27.123,-743.612848,-743.606212,-743.605268,-743.644093,9
136774,c1nsc2c1OC1CC21,3.0973,80.54,-0.22059,-0.02839,0.1922,0.100652,25.83,-759.661421,-759.655008,-759.654064,-759.692517,9
136775,c1scc2c1OC1CC21,1.5849,86.2,-0.20942,-0.00516,0.20426,0.112085,27.19,-743.617243,-743.610654,-743.60971,-743.648396,9
136776,c1snc2c1OC1CC21,2.1355,82.08,-0.22203,-0.02668,0.19535,0.100389,26.062,-759.667306,-759.66091,-759.659966,-759.698327,9
136777,c1nc2c(s1)C1CC1O2,0.9318,80.86,-0.21043,-0.02714,0.18329,0.100683,25.887,-759.669287,-759.662859,-759.661914,-759.700408,9
136778,C1C2Oc3nnsc3C12,3.7449,77.59,-0.23311,-0.05739,0.17572,0.088191,25.259,-775.691444,-775.685083,-775.684139,-775.722502,9
136779,c1snc2c1C1CC1O2,-2.448,81.75,-0.22597,-0.02418,0.20179,0.100663,25.86,-759.673725,-759.667372,-759.666428,-759.704718,9
136780,C1C2Oc3nsnc3C12,3.2681,77.68,-0.23697,-0.04831,0.18866,0.088915,24.86,-775.72445,-775.71826,-775.717316,-775.755329,9
136781,c1cc2c(s1)OC1CC21,-1.1432,84.81,-0.19697,0.00272,0.19969,0.111981,27.243,-743.609049,-743.602385,-743.601441,-743.640295,9
136782,c1nc2c(s1)OC1CC21,-1.1538,81.14,-0.20939,-0.01712,0.19227,0.100359,26.144,-759.662019,-759.655537,-759.654593,-759.693156,9
136783,c1nsc2c1C1CC1O2,-3.4903,80.4,-0.22441,-0.01635,0.20806,0.100663,25.828,-759.660719,-759.654305,-759.653361,-759.691806,9
136784,C1C2Oc3snnc3C12,-3.8416,78.53,-0.23585,-0.04594,0.18991,0.08788,25.604,-775.688581,-775.682081,-775.681137,-775.719751,9
136785,c1csc(CC2CC2)c1,0.3324,96.04,-0.22191,-0.00437,0.21754,0.157288,32.475,-708.889438,-708.880861,-708.879917,-708.924482,9
136786,c1cc(CC2CC2)sn1,-2.0347,91.61,-0.2527,-0.02454,0.22816,0.145869,31.181,-724.942146,-724.933797,-724.932853,-724.976916,9
136787,c1cc(CC2CC2)cs1,0.9518,96.53,-0.22688,-0.00307,0.22381,0.157306,32.483,-708.889446,-708.880912,-708.879968,-708.924273,9
136788,c1cc(CC2CC2)ns1,-0.0406,90.56,-0.2523,-0.02924,0.22306,0.145845,31.195,-724.942245,-724.934015,-724.933071,-724.976447,9
136789,c1ncc(CC2CC2)s1,-1.9251,91.98,-0.23929,-0.02123,0.21806,0.145917,31.258,-724.945467,-724.937091,-724.936146,-724.980192,9
136790,c1nnsc1CC1CC1,-3.9969,88.01,-0.25543,-0.05152,0.20391,0.1334,30.663,-740.970152,-740.961798,-740.960854,-741.005039,9
136791,c1nscc1CC1CC1,-2.1369,91.95,-0.24689,-0.02535,0.22154,0.145763,31.223,-724.940645,-724.932299,-724.931355,-724.975359,9
136792,c1nsnc1CC1CC1,1.8787,87.32,-0.26048,-0.05004,0.21044,0.134092,30.091,-740.996374,-740.988191,-740.987247,-741.03116,9
136793,c1nc(CC2CC2)cs1,0.0647,92.24,-0.23966,-0.02124,0.21842,0.145647,31.384,-724.947604,-724.939217,-724.938273,-724.98237,9
136794,c1snnc1CC1CC1,1.0129,89.08,-0.25721,-0.05235,0.20486,0.133239,30.721,-740.971951,-740.963642,-740.962697,-741.006559,9
136795,c1csc(CC2CC2)n1,0.0883,92.12,-0.23781,-0.01881,0.219,0.145753,31.395,-724.948478,-724.940041,-724.939096,-724.983899,9
136796,c1nsc(CC2CC2)n1,2.1969,87.16,-0.26921,-0.03937,0.22984,0.134395,30.078,-741.003434,-740.995224,-740.99428,-741.038208,9
136797,c1nc(CC2CC2)ns1,0.3883,87.81,-0.26666,-0.04129,0.22537,0.134196,30.136,-741.003689,-740.995523,-740.994579,-741.03824,9
136798,c1nnc(CC2CC2)s1,-2.2315,87.97,-0.26254,-0.0356,0.22694,0.133678,30.461,-740.979813,-740.97155,-740.970606,-741.014737,9
136799,C1CC1Cc1nnns1,4.5655,83.87,-0.28042,-0.06459,0.21583,0.121265,29.726,-757.010957,-757.002787,-757.001843,-757.045726,9
136800,C1CC1Cc1nnsn1,-1.3503,83.95,-0.27748,-0.07479,0.20269,0.121634,29.503,-757.02876,-757.020617,-757.019673,-757.063734,9
136801,c1csc(NC2CC2)c1,1.4727,94.86,-0.18629,0.01118,0.19747,0.1457,32.479,-724.932568,-724.924097,-724.923153,-724.966715,9
136802,c1cc(=NC2CC2)s[nH]1,2.1825,99.99,-0.19008,-0.02009,0.16999,0.133285,31.98,-740.964314,-740.955826,-740.954882,-740.998529,9
136803,c1cc(NC2CC2)cs1,1.4465,93.95,-0.19109,0.00464,0.19573,0.145832,32.337,-724.934835,-724.926468,-724.925523,-724.968738,9
136804,c1cc(NC2CC2)ns1,-0.433,90.31,-0.20581,-0.01203,0.19378,0.134264,31.169,-740.993862,-740.985655,-740.984711,-741.027755,9
136805,c1ncc(NC2CC2)s1,-3.0405,90.81,-0.19844,-0.00429,0.19415,0.134132,31.298,-740.987347,-740.979029,-740.978085,-741.021593,9
136806,c1nnsc1NC1CC1,5.2679,88.03,-0.22511,-0.0318,0.19331,0.121801,30.879,-757.016954,-757.008642,-757.007698,-757.050897,9
136807,c1nscc1NC1CC1,3.5671,89.57,-0.20497,-0.01813,0.18684,0.134237,31.084,-740.985507,-740.977318,-740.976374,-741.019385,9
136808,c1nsnc1NC1CC1,2.7247,85.85,-0.21735,-0.03703,0.18032,0.122688,30.005,-757.046275,-757.038228,-757.037283,-757.080129,9
136809,c1nc(NC2CC2)cs1,-1.3969,89.87,-0.18495,-0.01321,0.17174,0.133748,30.034,-740.986914,-740.9792,-740.978256,-741.019663,9
136810,c1snnc1NC1CC1,1.4685,87.46,-0.2137,-0.04684,0.16686,0.121706,30.564,-757.016259,-757.00806,-757.007116,-757.050319,9
136811,c1csc(NC2CC2)n1,1.7236,90.61,-0.20026,0.00517,0.20543,0.134349,31.3,-740.999197,-740.990925,-740.989981,-741.033106,9
136812,C1N=C([N]C2CC2)SN1,-3.4686,95.51,-0.20017,-0.02844,0.17173,0.121799,31.041,-757.030605,-757.022197,-757.021253,-757.064616,9
136813,c1nsc(NC2CC2)n1,3.8816,85.7,-0.2265,-0.01116,0.21534,0.123064,29.956,-757.058097,-757.050024,-757.049079,-757.09193,9
136814,c1nc(NC2CC2)ns1,0.4052,85.95,-0.21664,-0.02912,0.18752,0.122917,29.935,-757.056732,-757.048687,-757.047743,-757.090644,9
136815,[CH]1[N]C(=NC2CC2)NS1,2.2606,96.22,-0.2001,-0.04519,0.15491,0.121776,30.727,-757.026675,-757.018418,-757.017474,-757.060596,9
136816,C1=C[SH]=C([N]C2CC2)N1,-2.1734,93.07,-0.18248,0.01202,0.1945,0.133608,32.354,-740.980873,-740.972335,-740.971391,-741.015033,9
136817,C1=NNC([N]C2CC2)=[SH]1,-0.3392,92.48,-0.20144,-0.01214,0.1893,0.121561,31.245,-757.025032,-757.016473,-757.015529,-757.060106,9
136818,c1nnc(NC2CC2)s1,-1.3048,87.36,-0.22511,-0.01675,0.20836,0.122079,30.557,-757.027619,-757.01938,-757.018436,-757.061777,9
136819,c1csc(OC2CC2)c1,-1.2083,89.91,-0.20374,0.00651,0.21025,0.132922,31.285,-744.805101,-744.796862,-744.795918,-744.839156,9
136820,c1cc(OC2CC2)sn1,-3.7058,85.4,-0.234,-0.0132,0.2208,0.121523,29.929,-760.858691,-760.850665,-760.849721,-760.892625,9
136821,c1cc(OC2CC2)cs1,-1.3257,89.99,-0.20759,-0.00444,0.20315,0.132972,31.215,-744.806695,-744.798501,-744.797556,-744.840761,9
136822,c1cc(OC2CC2)ns1,-0.0712,85.76,-0.22784,-0.01987,0.20797,0.12157,29.888,-760.869476,-760.861518,-760.860574,-760.903323,9
136823,c1ncc(OC2CC2)s1,-2.0,85.81,-0.22136,-0.01253,0.20883,0.121492,30.064,-760.859018,-760.850965,-760.850021,-760.892981,9
136824,c1nnsc1OC1CC1,4.7938,82.6,-0.25048,-0.04188,0.2086,0.109042,29.433,-776.885252,-776.87725,-776.876306,-776.919139,9
136825,c1nscc1OC1CC1,-2.4504,85.59,-0.2258,-0.0272,0.1986,0.121436,29.912,-760.856741,-760.84876,-760.847816,-760.890643,9
136826,c1nsnc1OC1CC1,-2.7897,81.13,-0.24344,-0.04876,0.19468,0.109982,28.644,-776.915941,-776.908186,-776.907242,-776.949622,9
136827,c1nc(OC2CC2)cs1,-0.0106,86.19,-0.21602,-0.02373,0.19229,0.121438,30.022,-760.867874,-760.859828,-760.858884,-760.902061,9
136828,c1snnc1OC1CC1,-1.138,82.74,-0.23708,-0.05507,0.18201,0.108919,29.321,-776.890444,-776.882482,-776.881537,-776.92455,9
136829,c1csc(OC2CC2)n1,-0.3202,86.32,-0.2207,-0.00493,0.21577,0.121597,30.048,-760.870977,-760.862906,-760.861962,-760.905127,9
136830,c1nsc(OC2CC2)n1,-2.8378,81.71,-0.24926,-0.02445,0.22481,0.110232,28.708,-776.926994,-776.91912,-776.918176,-776.961117,9
136831,c1nc(OC2CC2)ns1,-0.1919,81.61,-0.24209,-0.04181,0.20028,0.110082,28.639,-776.92579,-776.918,-776.917056,-776.959636,9
136832,c1nnc(OC2CC2)s1,0.9754,82.5,-0.24978,-0.0245,0.22528,0.10946,29.123,-776.900065,-776.892142,-776.891198,-776.934053,9
136833,C1=Cc2sccc2CC1,0.734,98.25,-0.19789,-0.02874,0.16915,0.136186,29.15,-707.726473,-707.719251,-707.718307,-707.758299,9
136834,c1cc2ccsc2cn1,1.8876,91.78,-0.23163,-0.04276,0.18887,0.102319,25.522,-722.613579,-722.607246,-722.606302,-722.644546,9
136835,c1cc2c(s1)CNCC2,1.1062,92.33,-0.21536,-0.0015,0.21386,0.148739,29.884,-724.965317,-724.957878,-724.956934,-724.99741,9
136836,c1cc2c(s1)COCC2,-0.1423,88.52,-0.22293,-0.00751,0.21542,0.136032,29.015,-744.843891,-744.836554,-744.83561,-744.875993,9
136837,c1cc2ccsc2nn1,-1.9019,88.21,-0.23669,-0.06477,0.17192,0.089716,24.862,-738.629777,-738.623543,-738.622599,-738.660674,9
136838,C1=C2CCN[N]C2=[SH]N1,-0.1849,91.16,-0.17379,-0.01487,0.15892,0.124831,29.264,-757.023166,-757.015778,-757.014834,-757.055216,9
136839,C1=C2CCON=C2SN1,1.7077,86.17,-0.19371,-0.02744,0.16627,0.111321,28.689,-776.878776,-776.871424,-776.87048,-776.910842,9
136840,C1=Cc2sncc2CC1,3.3286,92.85,-0.22247,-0.04745,0.17502,0.124803,27.841,-723.777594,-723.770576,-723.769632,-723.809322,9
136841,c1cc2cnsc2cn1,0.6723,86.85,-0.24445,-0.06555,0.1789,0.090575,24.454,-738.659293,-738.653108,-738.652164,-738.6902,9
136842,c1nsc2c1CCNC2,-2.5274,87.28,-0.23397,-0.02437,0.2096,0.137418,28.692,-741.018147,-741.010876,-741.009932,-741.05024,9
136843,c1nsc2c1CCOC2,-2.1794,83.89,-0.24929,-0.02864,0.22065,0.124562,27.764,-760.895192,-760.888059,-760.887115,-760.92718,9
136844,c1cc2cnsc2nn1,0.6831,83.11,-0.24947,-0.08774,0.16173,0.077888,23.834,-754.673077,-754.666978,-754.666034,-754.703924,9
136845,C1=Cc2cscc2CC1,1.1795,98.75,-0.20843,-0.018,0.19043,0.13631,29.112,-707.728306,-707.721141,-707.720197,-707.76008,9
136846,c1cc2cscc2cn1,2.044,93.76,-0.2142,-0.06504,0.14916,0.10178,25.823,-722.597121,-722.590751,-722.589807,-722.62811,9
136847,c1scc2c1CCNC2,1.5681,92.89,-0.21597,-0.0042,0.21177,0.148663,29.906,-724.965345,-724.957933,-724.956989,-724.997452,9
136848,c1scc2c1CCOC2,0.1922,89.03,-0.22709,-0.01024,0.21685,0.1359,29.072,-744.844208,-744.836891,-744.835947,-744.876331,9
136849,c1cc2cscc2nn1,-2.3759,90.43,-0.22644,-0.0852,0.14124,0.089192,25.134,-738.611156,-738.604891,-738.603947,-738.642078,9
136850,C1=Cc2nscc2CC1,-2.1068,94.07,-0.22187,-0.03604,0.18583,0.124705,27.931,-723.78095,-723.773977,-723.773032,-723.812613,9
136851,c1cc2csnc2cn1,1.2578,88.82,-0.23758,-0.08168,0.1559,0.09021,24.546,-738.648263,-738.642125,-738.641181,-738.679095,9
136852,c1snc2c1CCNC2,2.1524,88.56,-0.22805,-0.02419,0.20386,0.137029,28.765,-741.019816,-741.012606,-741.011661,-741.05177,9
136853,c1snc2c1CCOC2,0.7944,84.75,-0.24677,-0.0306,0.21617,0.124253,27.926,-760.897925,-760.890812,-760.889868,-760.929886,9
136854,c1cc2csnc2nn1,1.5761,85.25,-0.23391,-0.10152,0.13239,0.077531,23.861,-754.660397,-754.654359,-754.653414,-754.69117,9
136855,c1snc2c1CCNN2,-2.1364,85.93,-0.20553,-0.01693,0.1886,0.125586,28.691,-757.046453,-757.039268,-757.038324,-757.078294,9
136856,c1snc2c1CCON2,1.2951,82.83,-0.21634,-0.02448,0.19186,0.112484,27.701,-776.901828,-776.894823,-776.893879,-776.933604,9
136857,C1=Cc2scnc2CC1,0.9559,93.42,-0.20891,-0.0398,0.16911,0.124602,28.057,-723.782735,-723.77568,-723.774736,-723.814487,9
136858,c1cc2ncsc2cn1,1.6291,87.18,-0.25038,-0.05529,0.19509,0.090752,24.4,-738.669197,-738.663047,-738.662103,-738.700059,9
136859,c1nc2c(s1)CNCC2,1.2235,88.23,-0.22772,-0.01844,0.20928,0.137203,28.769,-741.022658,-741.0154,-741.014456,-741.054646,9
136860,c1nc2c(s1)COCC2,0.0362,84.47,-0.23634,-0.02453,0.21181,0.124496,27.897,-760.90087,-760.893716,-760.892772,-760.932861,9
136861,c1cc2ncsc2nn1,-1.6152,83.39,-0.24474,-0.07593,0.16881,0.078131,23.736,-754.68431,-754.678259,-754.677315,-754.715104,9
136862,C1=Cc2snnc2CC1,-3.8052,89.61,-0.23335,-0.06521,0.16814,0.11227,27.374,-739.80802,-739.801031,-739.800087,-739.839743,9
136863,c1cc2nnsc2cn1,1.1253,83.77,-0.26216,-0.0866,0.17556,0.078046,23.985,-754.687694,-754.681539,-754.680595,-754.718579,9
136864,C1Cc2nnsc2CN1,3.8034,84.62,-0.24122,-0.04841,0.19281,0.124743,28.186,-757.048108,-757.040896,-757.039952,-757.080073,9
136865,C1Cc2nnsc2CO1,-2.5232,80.92,-0.2603,-0.0548,0.2055,0.112022,27.31,-776.925833,-776.918729,-776.917785,-776.957792,9
136866,C1=Cc2csnc2CC1,-1.8676,94.12,-0.21891,-0.03194,0.18697,0.124595,28.017,-723.781875,-723.774887,-723.773943,-723.813547,9
136867,c1cc2nscc2cn1,-1.2626,88.72,-0.23966,-0.08068,0.15898,0.09027,24.508,-738.649784,-738.64365,-738.642706,-738.680617,9
136868,c1snc2c1CNCC2,-2.2021,88.61,-0.22917,-0.02413,0.20504,0.137,28.771,-741.019778,-741.012559,-741.011615,-741.051757,9
136869,c1snc2c1COCC2,-0.797,84.79,-0.24663,-0.03046,0.21617,0.124233,27.929,-760.898133,-760.891014,-760.89007,-760.930119,9
136870,c1cc2nscc2nn1,1.6425,85.25,-0.23724,-0.10034,0.1369,0.077671,23.822,-754.662771,-754.656743,-754.655799,-754.693531,9
136871,C1=Cc2nsnc2CC1,-2.9663,89.64,-0.23137,-0.05337,0.178,0.113022,26.869,-739.836248,-739.829442,-739.828498,-739.867817,9
136872,c1cc2nsnc2cn1,0.3499,83.96,-0.25959,-0.10085,0.15874,0.078691,23.305,-754.701676,-754.695754,-754.694809,-754.732361,9
136873,C1Cc2nsnc2CN1,-1.8936,84.02,-0.23605,-0.04968,0.18637,0.125367,27.812,-757.075711,-757.068622,-757.067678,-757.107698,9
136874,C1Cc2nsnc2CO1,1.5707,80.4,-0.2584,-0.05374,0.20466,0.112573,26.845,-776.952858,-776.945929,-776.944985,-776.984695,9
136875,C1=Cc2ccsc2CC1,0.6455,96.56,-0.20065,-0.02179,0.17886,0.136238,29.133,-707.72559,-707.718371,-707.717427,-707.757412,9
136876,c1cc2sccc2cn1,-2.0579,91.66,-0.22935,-0.03423,0.19512,0.102301,25.544,-722.613799,-722.607469,-722.606524,-722.64476,9
136877,c1cc2c(s1)CCNC2,0.0673,91.94,-0.21669,-0.00351,0.21318,0.148879,29.942,-724.96661,-724.959144,-724.958199,-724.99879,9
136878,c1cc2c(s1)CCOC2,-0.2512,88.62,-0.22295,-0.00681,0.21614,0.13603,29.013,-744.844722,-744.837392,-744.836447,-744.87681,9
136879,c1cc2sccc2nn1,-2.7546,87.8,-0.23133,-0.05757,0.17376,0.089744,24.888,-738.629515,-738.623273,-738.622328,-738.660431,9
136880,C1=Cc2ncsc2CC1,-0.8876,92.22,-0.20906,-0.03209,0.17697,0.124695,28.012,-723.781795,-723.774746,-723.773801,-723.813541,9
136881,c1cc2scnc2cn1,1.8316,87.24,-0.25161,-0.04776,0.20385,0.090711,24.435,-738.669026,-738.662876,-738.661931,-738.699884,9
136882,c1nc2c(s1)CCNC2,0.1711,87.82,-0.22509,-0.02051,0.20458,0.137341,28.835,-741.023799,-741.016509,-741.015565,-741.055879,9
136883,c1nc2c(s1)CCOC2,0.1651,84.52,-0.23652,-0.02425,0.21227,0.124514,27.886,-760.901433,-760.894288,-760.893344,-760.93341,9
136884,c1cc2scnc2nn1,-2.5513,83.39,-0.23848,-0.06856,0.16992,0.078065,23.793,-754.68307,-754.677004,-754.67606,-754.713889,9
136885,C1=Cc2cnsc2CC1,-3.0272,91.72,-0.21814,-0.03647,0.18167,0.124791,27.863,-723.777259,-723.770237,-723.769293,-723.80899,9
136886,c1cc2sncc2cn1,0.5052,86.67,-0.24835,-0.05725,0.1911,0.090638,24.436,-738.660886,-738.654703,-738.653759,-738.69179,9
136887,c1nsc2c1CNCC2,2.4116,87.21,-0.23204,-0.02447,0.20757,0.137412,28.701,-741.018156,-741.010882,-741.009938,-741.050251,9
136888,c1nsc2c1COCC2,2.0792,83.94,-0.24893,-0.02805,0.22088,0.124564,27.76,-760.895778,-760.888643,-760.887699,-760.92778,9
136889,c1cc2sncc2nn1,-0.159,82.95,-0.24603,-0.07903,0.167,0.077978,23.836,-754.674392,-754.66829,-754.667346,-754.705248,9
136890,C1=Cc2nnsc2CC1,3.5107,88.55,-0.228,-0.05482,0.17318,0.112249,27.418,-739.807243,-739.800234,-739.79929,-739.838983,9
136891,c1cc2snnc2cn1,0.9427,83.97,-0.26988,-0.07986,0.19002,0.078049,24.041,-754.689114,-754.682931,-754.681986,-754.720022,9
136892,C1Cc2snnc2CN1,2.7477,84.11,-0.23874,-0.05055,0.18819,0.124876,28.241,-757.048743,-757.041498,-757.040554,-757.080818,9
136893,C1Cc2snnc2CO1,-2.3998,80.81,-0.26018,-0.05457,0.20561,0.112054,27.276,-776.925729,-776.918632,-776.917687,-776.9577,9
136894,c1csc(C2CCC2)c1,-0.6298,96.0,-0.21898,-0.00462,0.21436,0.158168,31.426,-708.890297,-708.88211,-708.881166,-708.924547,9
136895,c1cc(C2CCC2)sn1,2.8796,91.88,-0.25268,-0.02539,0.22729,0.146643,30.204,-724.944771,-724.936734,-724.935789,-724.979476,9
136896,c1cc(C2CCC2)cs1,-0.8671,95.55,-0.22546,-0.00369,0.22177,0.1581,31.427,-708.889814,-708.881666,-708.880722,-708.923936,9
136897,c1cc(C2CCC2)ns1,-0.3198,92.77,-0.24632,-0.02838,0.21794,0.146471,30.255,-724.947386,-724.939382,-724.938438,-724.98196,9
136898,c1ncc(C2CCC2)s1,1.5646,91.44,-0.23735,-0.02164,0.21571,0.146711,30.245,-724.945584,-724.93754,-724.936596,-724.980332,9
136899,c1nnsc1C1CCC1,4.2333,87.81,-0.25382,-0.05095,0.20287,0.134276,29.611,-740.970988,-740.963013,-740.962068,-741.005249,9
136900,c1nscc1C1CCC1,-2.8217,91.08,-0.24407,-0.02679,0.21728,0.146501,30.183,-724.94122,-724.933221,-724.932277,-724.975458,9
136901,c1nsnc1C1CCC1,1.7724,87.25,-0.25796,-0.05231,0.20565,0.13491,29.021,-740.998451,-740.99057,-740.989626,-741.033332,9
136902,c1nc(C2CCC2)cs1,-0.298,92.82,-0.23605,-0.02142,0.21463,0.146601,30.311,-724.949814,-724.941818,-724.940874,-724.983588,9
136903,c1snnc1C1CCC1,2.212,89.0,-0.25646,-0.05151,0.20495,0.133968,29.734,-740.974392,-740.966404,-740.96546,-741.009083,9
136904,c1csc(C2CCC2)n1,0.2433,93.75,-0.23567,-0.02064,0.21503,0.146703,30.341,-724.952979,-724.944947,-724.944003,-724.987119,9
136905,c1nsc(C2CCC2)n1,2.2465,88.58,-0.26635,-0.04118,0.22517,0.1353,29.043,-741.007936,-741.000098,-740.999153,-741.041914,9
136906,c1nc(C2CCC2)ns1,0.0954,88.32,-0.26233,-0.04115,0.22118,0.135021,29.138,-741.005717,-740.997903,-740.996959,-741.039429,9
136907,c1nnc(C2CCC2)s1,0.4719,88.23,-0.26192,-0.03553,0.22639,0.13451,29.43,-740.981569,-740.973649,-740.972704,-741.015789,9
136908,C1CC(c2nnns2)C1,3.0041,84.38,-0.28003,-0.06409,0.21594,0.122104,28.691,-757.012942,-757.005055,-757.00411,-757.047618,9
136909,C1CC(c2nnsn2)C1,1.6194,84.57,-0.27739,-0.07631,0.20108,0.122565,28.439,-757.032157,-757.024407,-757.023462,-757.066301,9
136910,C1=CC2=CNSC2=NC1,1.678,94.64,-0.17417,-0.01313,0.16104,0.111582,27.098,-739.799519,-739.792531,-739.791587,-739.831336,9
136911,c1ccc2cscc2c1,-0.2331,99.09,-0.19812,-0.04988,0.14824,0.113323,26.999,-706.550335,-706.543812,-706.542868,-706.581368,9
136912,c1scc2c1CCCC2,1.4308,96.23,-0.22191,0.0,0.22191,0.159773,30.802,-708.925066,-708.917201,-708.916256,-708.959176,9
136913,c1ccc2nscc2c1,-1.0155,94.09,-0.22199,-0.06534,0.15665,0.101871,25.638,-722.603935,-722.597661,-722.596717,-722.634805,9
136914,c1snc2c1CCCC2,1.9781,91.97,-0.23863,-0.02358,0.21505,0.148257,29.511,-724.984784,-724.977417,-724.976473,-725.01694,9
136915,c1ccc2nsnc2c1,1.9421,89.28,-0.24324,-0.08417,0.15907,0.090416,24.368,-738.658555,-738.652505,-738.651561,-738.689275,9
136916,C1CCc2nsnc2C1,-2.7544,87.52,-0.24985,-0.04618,0.20367,0.136617,28.418,-741.040764,-741.033582,-741.032637,-741.072795,9
136917,c1cc2c(s1)CCCC2,1.0174,95.79,-0.21519,-0.0002,0.21499,0.160032,30.606,-708.931131,-708.923558,-708.922614,-708.963367,9
136918,c1nc2c(s1)CCCC2,1.1186,91.64,-0.22821,-0.01698,0.21123,0.148525,29.478,-724.988787,-724.981396,-724.980452,-725.020918,9
136919,c1nsc2c1CCCC2,-3.3567,90.99,-0.24104,-0.02101,0.22003,0.148591,29.352,-724.98313,-724.975752,-724.974808,-725.015277,9
136920,C1CCc2snnc2C1,3.6881,87.86,-0.25122,-0.04683,0.20439,0.136097,28.873,-741.014197,-741.006854,-741.00591,-741.046319,9
136921,C1=CCc2cscc2C1,-1.008,94.11,-0.22275,-0.00671,0.21604,0.135718,29.234,-707.723209,-707.71584,-707.714896,-707.755756,9
136922,C1=CCc2nscc2C1,-1.601,89.75,-0.23697,-0.02663,0.21034,0.124153,28.04,-723.777776,-723.770645,-723.769701,-723.810012,9
136923,C1=CCc2nsnc2C1,-2.3615,85.3,-0.2472,-0.04949,0.19771,0.112569,26.909,-739.833481,-739.826565,-739.825621,-739.865483,9
136924,C1=CCc2sccc2C1,-0.6991,93.43,-0.21703,-0.00265,0.21438,0.13591,29.15,-707.724482,-707.71717,-707.716225,-707.756627,9
136925,C1=CCc2scnc2C1,0.7869,89.3,-0.22911,-0.01961,0.2095,0.124446,27.99,-723.781999,-723.774891,-723.773946,-723.813983,9
136926,C1=CCc2sncc2C1,-3.021,88.71,-0.24077,-0.02365,0.21712,0.12448,27.88,-723.77612,-723.769003,-723.768059,-723.8082,9
136927,C1=CCc2snnc2C1,-3.3307,85.57,-0.25047,-0.04981,0.20066,0.112003,27.376,-739.806978,-739.799914,-739.79897,-739.838987,9
136928,c1csc(C2CCN2)c1,0.8958,93.82,-0.21905,-0.00539,0.21366,0.147072,30.573,-724.933819,-724.92582,-724.924876,-724.967476,9
136929,c1cc(C2CCN2)sn1,-3.039,89.27,-0.24186,-0.02296,0.2189,0.135514,29.325,-740.98744,-740.979637,-740.978692,-741.020913,9
136930,c1cc(C2CCN2)cs1,1.3426,93.96,-0.22603,-0.0044,0.22163,0.147026,30.573,-724.933941,-724.92598,-724.925036,-724.967559,9
136931,c1cc(C2CCN2)ns1,1.2583,89.48,-0.23322,-0.02492,0.2083,0.135324,29.443,-740.988163,-740.980348,-740.979404,-741.021888,9
136932,c1ncc(C2CCN2)s1,-2.5032,89.55,-0.23579,-0.0213,0.21449,0.135625,29.35,-740.990052,-740.982236,-740.981292,-741.023638,9
136933,c1nnsc1C1CCN1,4.663,85.44,-0.24893,-0.05101,0.19792,0.123171,28.803,-757.014243,-757.006449,-757.005505,-757.047836,9
136934,c1nscc1C1CCN1,-3.2637,88.65,-0.23665,-0.02474,0.21191,0.135406,29.323,-740.985341,-740.977542,-740.976598,-741.018962,9
136935,c1nsnc1C1CCN1,2.761,84.75,-0.24135,-0.04904,0.19231,0.123888,28.202,-757.040605,-757.033005,-757.03206,-757.074047,9
136936,c1nc(C2CCN2)cs1,-0.8513,89.16,-0.23155,-0.01917,0.21238,0.135439,29.46,-740.991891,-740.984085,-740.983141,-741.025426,9
136937,c1snnc1C1CCN1,-2.8886,85.53,-0.24125,-0.0504,0.19085,0.122941,28.826,-757.016633,-757.008862,-757.007917,-757.050239,9
136938,c1csc(C2CCN2)n1,-1.0967,89.87,-0.23223,-0.01733,0.2149,0.135535,29.48,-740.994148,-740.98633,-740.985386,-741.027595,9
136939,c1nsc(C2CCN2)n1,-3.2988,84.75,-0.24964,-0.03655,0.21309,0.124105,28.214,-757.049361,-757.041723,-757.040779,-757.082716,9
136940,c1nc(C2CCN2)ns1,0.0677,85.45,-0.22893,-0.04227,0.18666,0.123833,28.314,-757.044636,-757.036992,-757.036048,-757.078136,9
136941,c1nnc(C2CCN2)s1,2.7916,85.28,-0.24472,-0.03335,0.21137,0.123438,28.566,-757.024615,-757.016913,-757.015969,-757.058108,9
136942,C1=CN2C=CSC2=NC1,0.238,90.42,-0.18085,-0.00461,0.17624,0.112153,28.066,-739.811653,-739.804345,-739.803401,-739.844237,9
136943,C1=CN2C=NSC2=NC1,2.7553,85.64,-0.20333,-0.01901,0.18432,0.100879,26.7,-755.86751,-755.860493,-755.859549,-755.89959,9
136944,C1=CN2N=CSC2=NC1,0.1022,87.1,-0.19588,-0.01867,0.17721,0.100391,26.9,-755.849178,-755.842008,-755.841063,-755.882067,9
136945,C1=CN2[SH]=CCC2=NC1,-1.6624,90.43,-0.17982,-0.03124,0.14858,0.111817,25.951,-739.793451,-739.78692,-739.785976,-739.824889,9
136946,C1=CN2SC=NC2=NC1,1.3981,86.23,-0.19119,-0.04781,0.14338,0.100183,24.838,-755.848731,-755.842365,-755.841421,-755.880157,9
136947,C1=CN2SN=CC2=NC1,0.7707,86.17,-0.19143,-0.05698,0.13445,0.100117,24.849,-755.841766,-755.835415,-755.834471,-755.873069,9
136948,c1csc(C2CCO2)c1,-0.1134,89.93,-0.22541,-0.01403,0.21138,0.134235,29.709,-744.815338,-744.807353,-744.806408,-744.849395,9
136949,c1cc(C2CCO2)sn1,-2.3621,84.73,-0.25414,-0.02992,0.22422,0.122772,28.451,-760.86681,-760.859025,-760.858081,-760.90061,9
136950,c1cc(C2CCO2)cs1,0.7156,89.77,-0.2317,-0.01067,0.22103,0.134201,29.753,-744.814699,-744.806722,-744.805778,-744.848797,9
136951,c1cc(C2CCO2)ns1,0.7015,84.93,-0.24798,-0.03099,0.21699,0.122589,28.569,-760.868067,-760.860278,-760.859334,-760.902093,9
136952,c1ncc(C2CCO2)s1,-1.7731,85.33,-0.24359,-0.03105,0.21254,0.12284,28.505,-760.869879,-760.862069,-760.861125,-760.903848,9
136953,c1nnsc1C1CCO1,3.9968,81.28,-0.25927,-0.05687,0.2024,0.110361,27.966,-776.893876,-776.886092,-776.885148,-776.92775,9
136954,c1nscc1C1CCO1,2.0215,85.07,-0.24749,-0.03184,0.21565,0.122601,28.516,-760.865135,-760.857319,-760.856375,-760.899347,9
136955,c1nsnc1C1CCO1,2.1636,80.22,-0.25942,-0.05513,0.20429,0.110998,27.37,-776.920219,-776.912574,-776.91163,-776.954543,9
136956,c1nc(C2CCO2)cs1,0.303,84.76,-0.24052,-0.02372,0.2168,0.122653,28.606,-760.872418,-760.864599,-760.863654,-760.906452,9
136957,c1snnc1C1CCO1,-2.3402,81.19,-0.25699,-0.05512,0.20187,0.110153,27.97,-776.896304,-776.888532,-776.887588,-776.930387,9
136958,c1csc(C2CCO2)n1,0.477,85.17,-0.23867,-0.02396,0.21471,0.122796,28.598,-760.873425,-760.865629,-760.864685,-760.907192,9
136959,c1nsc(C2CCO2)n1,2.6108,80.08,-0.2683,-0.04292,0.22538,0.111258,27.361,-776.928186,-776.920527,-776.919582,-776.962124,9
136960,c1nc(C2CCO2)ns1,0.9553,80.43,-0.25044,-0.05173,0.19871,0.111048,27.379,-776.923822,-776.916138,-776.915194,-776.95839,9
136961,c1nnc(C2CCO2)s1,2.1965,80.72,-0.26132,-0.03996,0.22136,0.110627,27.721,-776.903279,-776.895578,-776.894633,-776.937156,9
136962,C1=COc2ccsc2C1,0.418,85.95,-0.20362,-0.00929,0.19433,0.112431,27.507,-743.646551,-743.639606,-743.638662,-743.678302,9
136963,C1=COc2cnsc2C1,-2.7617,81.52,-0.21966,-0.03095,0.18871,0.100924,26.252,-759.696075,-759.689334,-759.68839,-759.727722,9
136964,C1=COc2cscc2C1,-0.9308,87.44,-0.20629,-0.01115,0.19514,0.11217,27.673,-743.646477,-743.639514,-743.63857,-743.6783,9
136965,C1=COc2csnc2C1,1.5767,83.13,-0.2175,-0.03144,0.18606,0.100506,26.506,-759.698907,-759.692163,-759.691219,-759.730553,9
136966,C1=COc2ncsc2C1,-0.5022,81.68,-0.21273,-0.02803,0.1847,0.101023,26.235,-759.704008,-759.697281,-759.696336,-759.735622,9
136967,C1=COc2nnsc2C1,3.0988,78.18,-0.23099,-0.05887,0.17212,0.088488,25.626,-775.725945,-775.719277,-775.718333,-775.75754,9
136968,C1=COc2nscc2C1,1.6549,82.77,-0.22075,-0.03031,0.19044,0.100739,26.317,-759.703014,-759.696297,-759.695353,-759.73465,9
136969,C1=COc2nsnc2C1,-2.5022,78.5,-0.23159,-0.05339,0.1782,0.089048,25.243,-775.756492,-775.749971,-775.749027,-775.787969,9
136970,C1=COc2sccc2C1,0.7734,86.43,-0.20026,-0.00805,0.19221,0.112205,27.643,-743.642053,-743.635065,-743.634121,-743.67386,9
136971,C1=COc2scnc2C1,0.9117,82.36,-0.21172,-0.02402,0.1877,0.100682,26.483,-759.697442,-759.690657,-759.689713,-759.72912,9
136972,C1=COc2sncc2C1,3.2311,81.83,-0.22349,-0.02711,0.19638,0.100839,26.29,-759.69392,-759.687157,-759.686213,-759.725601,9
136973,C1=COc2snnc2C1,3.6434,79.19,-0.23496,-0.05247,0.18249,0.088224,25.873,-775.722356,-775.715612,-775.714668,-775.754017,9
136974,c1csc(CN2CC2)c1,0.7174,93.14,-0.22175,-0.00479,0.21696,0.1456,31.355,-724.921848,-724.913485,-724.912541,-724.956446,9
136975,c1cc(CN2CC2)sn1,3.0886,88.42,-0.24773,-0.02601,0.22172,0.134064,30.111,-740.974056,-740.965873,-740.964929,-741.008641,9
136976,c1cc(CN2CC2)cs1,-1.1409,92.81,-0.22576,-0.00223,0.22353,0.145507,31.371,-724.922742,-724.914426,-724.913482,-724.957104,9
136977,c1cc(CN2CC2)ns1,0.9281,89.09,-0.23992,-0.02504,0.21488,0.133998,30.173,-740.977034,-740.968933,-740.967989,-741.011286,9
136978,c1ncc(CN2CC2)s1,-2.0911,89.15,-0.24205,-0.02232,0.21973,0.13424,30.096,-740.978304,-740.970154,-740.96921,-741.012679,9
136979,c1nnsc1CN1CC1,4.2897,85.15,-0.25448,-0.05177,0.20271,0.121663,29.601,-757.002354,-756.994222,-756.993278,-757.036603,9
136980,c1nscc1CN1CC1,-2.4762,88.81,-0.24195,-0.02606,0.21589,0.133967,30.128,-740.973742,-740.965581,-740.964637,-741.008303,9
136981,c1nsnc1CN1CC1,2.477,84.42,-0.24845,-0.04972,0.19873,0.122352,29.005,-757.029482,-757.021515,-757.020571,-757.06388,9
136982,c1nc(CN2CC2)cs1,-0.2193,89.71,-0.23204,-0.02457,0.20747,0.13402,30.244,-740.979217,-740.971069,-740.970125,-741.013558,9
136983,c1snnc1CN1CC1,2.9227,85.18,-0.24867,-0.05141,0.19726,0.121469,29.608,-757.005201,-756.997104,-756.99616,-757.03951,9
136984,c1csc(CN2CC2)n1,-0.9184,89.47,-0.23523,-0.01719,0.21804,0.134042,30.273,-740.981842,-740.973669,-740.972725,-741.01612,9
136985,c1nsc(CN2CC2)n1,-3.0125,84.54,-0.25674,-0.03668,0.22006,0.122581,29.023,-757.037204,-757.029229,-757.028285,-757.071231,9
136986,c1nc(CN2CC2)ns1,-0.147,85.26,-0.23689,-0.04454,0.19235,0.122323,29.104,-757.033977,-757.025999,-757.025055,-757.068247,9
136987,c1nnc(CN2CC2)s1,-2.4511,85.18,-0.25128,-0.03443,0.21685,0.121915,29.372,-757.012646,-757.004588,-757.003644,-757.047022,9
136988,C1=CC([N]N2CC2)=[SH]N1,3.4596,92.26,-0.19027,-0.02244,0.16783,0.120164,30.105,-756.955647,-756.947626,-756.946682,-756.988874,9
136989,c1cc(NN2CC2)ns1,-2.2864,88.78,-0.20825,-0.01388,0.19437,0.122017,30.122,-757.001629,-756.993607,-756.992662,-757.035494,9
136990,C1=C[SH]=C([N]N2CC2)N1,1.721,92.6,-0.18489,0.01629,0.20118,0.121519,31.352,-757.003248,-756.994852,-756.993907,-757.03749,9
136991,C1=C[SH]=C([N]N2CC2)O1,1.2676,87.79,-0.20723,0.00686,0.21409,0.109257,29.662,-776.870787,-776.862787,-776.861843,-776.90467,9
136992,C1=CN2CCNN=C2S1,-0.9266,88.08,-0.16835,0.01461,0.18296,0.124357,29.324,-757.02891,-757.021353,-757.020409,-757.061334,9
136993,C1=CN2CCON=C2S1,0.5655,83.68,-0.1864,0.00318,0.18958,0.111425,28.283,-776.889731,-776.882409,-776.881465,-776.921886,9
136994,[CH]1C=[SH]N2CCNN=C12,-0.0323,90.72,-0.16541,-0.01598,0.14943,0.124273,29.274,-757.015722,-757.008179,-757.007234,-757.048174,9
136995,[CH]1C=[SH]N2CCON=C12,-2.526,84.78,-0.18895,-0.02954,0.15941,0.111376,28.052,-776.876557,-776.869259,-776.868315,-776.908795,9
136996,c1csc(N2CCC2)c1,-1.8684,96.17,-0.18002,0.01388,0.1939,0.146172,30.998,-724.933274,-724.925048,-724.924104,-724.967132,9
136997,c1cc(N2CCC2)sn1,4.743,93.2,-0.19627,0.00165,0.19792,0.134439,27.875,-740.988911,-740.981461,-740.980517,-741.021915,9
136998,c1cc(N2CCC2)cs1,2.0188,95.25,-0.18535,0.00378,0.18913,0.146348,30.836,-724.934216,-724.926105,-724.925161,-724.96777,9
136999,c1cc(N2CCC2)ns1,-2.0762,92.91,-0.19107,-0.00896,0.18211,0.134505,27.801,-740.993559,-740.98619,-740.985246,-741.02639,9
137000,c1ncc(N2CCC2)s1,3.1655,92.11,-0.19416,-0.0044,0.18976,0.134749,29.8,-740.988156,-740.980108,-740.979164,-741.021944,9
137001,c1nnsc1N1CCC1,6.3882,90.77,-0.21123,-0.02504,0.18619,0.121925,27.53,-757.018384,-757.010906,-757.009962,-757.051381,9
137002,c1nscc1N1CCC1,3.7066,90.91,-0.1988,-0.01859,0.18021,0.134793,29.566,-740.984855,-740.976934,-740.97599,-741.018348,9
137003,c1nsnc1N1CCC1,-3.9763,88.43,-0.20312,-0.03346,0.16966,0.122991,26.61,-757.046036,-757.03885,-757.037906,-757.078778,9
137004,c1nc(N2CCC2)cs1,-1.2525,91.51,-0.19148,-0.01397,0.17751,0.134899,29.678,-740.994614,-740.986662,-740.985717,-741.028105,9
137005,c1snnc1N1CCC1,2.9387,87.92,-0.20804,-0.04518,0.16286,0.122442,28.968,-757.018079,-757.010201,-757.009257,-757.05157,9
137006,c1csc(N2CCC2)n1,2.1065,93.56,-0.18881,0.00955,0.19836,0.134572,28.022,-740.998607,-740.991136,-740.990192,-741.031568,9
137007,c1nsc(N2CCC2)n1,-4.6174,88.52,-0.21486,-0.00764,0.20722,0.123423,26.601,-757.057796,-757.05058,-757.049635,-757.090539,9
137008,c1nc(N2CCC2)ns1,1.4494,88.48,-0.20229,-0.02588,0.17641,0.123259,26.555,-757.055767,-757.048593,-757.047649,-757.088456,9
137009,c1nnc(N2CCC2)s1,-3.3096,89.48,-0.20989,-0.00901,0.20088,0.122462,27.099,-757.029206,-757.021877,-757.020933,-757.062107,9
137010,c1cc2c(s1)CCCN2,-1.4306,93.02,-0.18336,0.00417,0.18753,0.148766,30.267,-724.97277,-724.965278,-724.964334,-725.004853,9
137011,C1=[SH]N2CCCN=C2C1,0.9538,91.81,-0.18557,-0.02004,0.16553,0.136056,29.244,-740.99991,-740.992321,-740.991377,-741.032609,9
137012,C1=CC2=NCCNN2S1,-0.815,89.45,-0.18647,-0.02496,0.16151,0.124372,28.795,-757.004055,-756.996658,-756.995714,-757.03627,9
137013,C1=C[C]2[N]CCON2S1,0.7791,86.22,-0.20273,-0.03183,0.1709,0.110884,28.198,-776.866523,-776.859302,-776.858358,-776.898526,9
137014,c1nsc2c1NCCC2,3.7833,88.42,-0.19862,-0.01721,0.18141,0.137272,29.031,-741.023883,-741.016587,-741.015643,-741.055869,9
137015,C1=NSN2CCCN=C12,-1.418,87.58,-0.19791,-0.04522,0.15269,0.124379,28.163,-757.049168,-757.041778,-757.040834,-757.081634,9
137016,c1cnc2cscc2c1,-0.0905,94.92,-0.21442,-0.06428,0.15014,0.101741,25.841,-722.598925,-722.592586,-722.591642,-722.629853,9
137017,c1scc2c1CCCN2,2.1308,94.12,-0.18424,0.00463,0.18887,0.148499,30.518,-724.973218,-724.96568,-724.964736,-725.005371,9
137018,c1cnc2cscc2n1,0.2296,91.13,-0.22884,-0.08243,0.14641,0.08984,24.856,-738.643567,-738.637383,-738.636439,-738.674405,9
137019,c1scc2c1NCCN2,-2.804,91.77,-0.17723,0.01473,0.19196,0.137161,30.284,-741.01476,-741.007278,-741.006334,-741.046762,9
137020,c1cnc2csnc2c1,-0.8491,89.87,-0.24331,-0.07938,0.16393,0.090256,24.512,-738.651472,-738.645375,-738.644431,-738.682238,9
137021,c1snc2c1NCCC2,-2.7539,89.92,-0.19723,-0.0158,0.18143,0.136838,29.366,-741.027153,-741.019821,-741.018876,-741.059166,9
137022,c1nc2c(s1)CCCN2,-1.5408,88.89,-0.19005,-0.01368,0.17637,0.137362,29.062,-741.03334,-741.026045,-741.025101,-741.065306,9
137023,C1=NC2=NCCCN2S1,0.6865,87.67,-0.20098,-0.03851,0.16247,0.124482,28.099,-757.055792,-757.048392,-757.047448,-757.088388,9
137024,C1CNc2nnsc2C1,-4.1474,85.14,-0.2084,-0.04385,0.16455,0.124908,28.426,-757.0573,-757.050071,-757.049127,-757.089238,9
137025,c1cnc2nscc2c1,-0.9007,89.81,-0.24407,-0.07949,0.16458,0.090217,24.504,-738.651337,-738.645239,-738.644294,-738.682109,9
137026,c1snc2c1CCCN2,2.9602,89.9,-0.19866,-0.01041,0.18825,0.137098,29.261,-741.0343,-741.026966,-741.026021,-741.066333,9
137027,c1cnc2nscc2n1,0.5532,86.0,-0.25362,-0.09729,0.15633,0.078309,23.523,-754.695027,-754.689082,-754.688138,-754.725705,9
137028,c1snc2c1NCCN2,3.6421,87.68,-0.18458,-0.00098,0.1836,0.125733,29.023,-757.074971,-757.06771,-757.066766,-757.106826,9
137029,c1cnc2nsnc2c1,-1.7934,84.97,-0.27014,-0.09806,0.17208,0.078732,23.248,-754.704844,-754.698969,-754.698025,-754.735462,9
137030,C1CNc2nsnc2C1,3.8269,85.62,-0.20945,-0.03311,0.17634,0.125391,28.241,-757.089579,-757.082416,-757.081472,-757.121489,9
137031,c1cc2c(s1)NCCC2,1.5673,93.53,-0.17983,0.01303,0.19286,0.148508,30.491,-724.970925,-724.963355,-724.962411,-725.003117,9
137032,c1cc2c(s1)NCCN2,1.687,90.23,-0.16334,0.01313,0.17647,0.137133,30.08,-741.00824,-741.000755,-740.999811,-741.040329,9
137033,C1=[SH]C2=NCCCN2C1,0.9706,90.93,-0.18236,0.01438,0.19674,0.13631,29.41,-741.016655,-741.009125,-741.008181,-741.049006,9
137034,C1=[SH]C2=NCCNN2C1,0.9571,87.76,-0.18621,0.0123,0.19851,0.124719,28.836,-757.029655,-757.022268,-757.021324,-757.061831,9
137035,C1=CN2OCC[N]C2=[SH]1,0.4686,84.83,-0.18834,0.00572,0.19406,0.1111,28.495,-776.882445,-776.874995,-776.874051,-776.91487,9
137036,c1nc2c(s1)NCCC2,1.663,89.73,-0.19226,-0.00512,0.18714,0.136968,29.366,-741.027976,-741.020598,-741.019654,-741.060054,9
137037,c1nc2c(s1)NCCN2,-1.797,86.49,-0.1705,-0.00627,0.16423,0.12566,28.885,-757.067735,-757.060459,-757.059515,-757.099694,9
137038,C1=NN2CCCN=C2S1,0.7561,87.34,-0.20264,-0.01195,0.19069,0.124604,28.259,-757.055191,-757.047829,-757.046885,-757.087494,9
137039,C1=NSC2=NCCCN12,3.3342,86.2,-0.2053,-0.00371,0.20159,0.125056,28.049,-757.073521,-757.066246,-757.065302,-757.105647,9
137040,C1=C2CCCN=C2SN1,0.3674,93.18,-0.19505,-0.01769,0.17736,0.136233,29.796,-741.002873,-740.995345,-740.994401,-741.035051,9
137041,C1=C2NCCN=C2SN1,0.4623,90.48,-0.18575,-0.0157,0.17005,0.124974,29.26,-757.042986,-757.035578,-757.034634,-757.075015,9
137042,C1=C2OCC[N]C2=[SH]N1,0.1585,86.47,-0.19855,-0.02339,0.17516,0.112275,28.205,-776.918128,-776.910908,-776.909964,-776.950053,9
137043,C1CNc2snnc2C1,-4.6079,86.94,-0.21413,-0.02912,0.18501,0.12448,29.04,-757.057733,-757.050277,-757.049333,-757.089874,9
137044,C1=CN2N=CCN=C2S1,-0.4032,87.16,-0.19142,-0.02904,0.16238,0.100027,25.065,-755.843773,-755.837458,-755.836514,-755.874878,9
137045,C1=NN2[SH]=CCC2=NC1,1.0685,87.38,-0.19182,-0.04129,0.15053,0.09981,24.902,-755.825057,-755.818724,-755.81778,-755.856285,9
137046,C1=CC2=NN=CCN2S1,-3.8579,87.86,-0.19722,-0.048,0.14922,0.09969,24.777,-755.821671,-755.815349,-755.814405,-755.852921,9
137047,C1=NNc2nscc2C1,-0.6517,85.85,-0.20442,-0.03229,0.17213,0.100903,25.076,-755.863391,-755.857178,-755.856234,-755.894266,9
137048,C1=NN=C2[SH]=CCN2C1,1.7543,87.49,-0.19556,-0.03298,0.16258,0.099808,24.956,-755.835036,-755.828738,-755.827793,-755.86614,9
137049,C1=NN=C2SNC=C2C1,-3.8019,89.65,-0.18745,-0.04348,0.14397,0.098971,26.28,-755.819686,-755.81271,-755.811766,-755.851989,9
137050,c1cc2c(s1)CCCO2,1.2753,88.7,-0.20258,-0.00118,0.2014,0.136194,29.126,-744.849746,-744.842443,-744.841499,-744.881762,9
137051,c1cc2c(s1)NCCO2,-1.4966,86.02,-0.17775,0.0079,0.18565,0.124541,28.98,-760.885052,-760.877768,-760.876823,-760.917017,9
137052,c1nsc2c1OCCC2,3.6388,84.18,-0.22026,-0.0231,0.19716,0.124679,27.894,-760.899859,-760.892752,-760.891807,-760.931779,9
137053,c1scc2c1CCCO2,-1.9245,89.62,-0.20473,-0.00246,0.20227,0.135929,29.269,-744.84926,-744.841944,-744.841,-744.88133,9
137054,c1scc2c1NCCO2,-2.5062,87.17,-0.19164,0.0071,0.19874,0.124589,29.027,-760.890309,-760.883062,-760.882118,-760.9222,9
137055,c1scc2c1OCCO2,2.1898,82.65,-0.2113,-0.00026,0.21104,0.11196,27.84,-780.765206,-780.758171,-780.757227,-780.796997,9
137056,c1snc2c1OCCC2,2.5407,85.42,-0.21979,-0.02351,0.19628,0.124257,28.121,-760.902386,-760.895275,-760.894331,-760.934315,9
137057,c1snc2c1OCCN2,3.3048,83.08,-0.20103,-0.00963,0.1914,0.113139,27.774,-776.949464,-776.942438,-776.941494,-776.981198,9
137058,c1nc2c(s1)CCCO2,1.3812,84.46,-0.21232,-0.02019,0.19213,0.124803,27.866,-760.907885,-760.900792,-760.899848,-760.939779,9
137059,c1nc2c(s1)NCCO2,1.5942,82.16,-0.18768,-0.01252,0.17516,0.113094,27.728,-776.942556,-776.93549,-776.934546,-776.974396,9
137060,C1COc2nnsc2C1,4.0084,80.88,-0.23317,-0.05088,0.18229,0.112289,27.258,-776.930633,-776.923597,-776.922653,-776.962512,9
137061,c1snc2c1CCCO2,-2.6593,85.12,-0.22415,-0.0205,0.20365,0.124556,27.912,-760.907111,-760.900037,-760.899093,-760.939011,9
137062,c1snc2c1NCCO2,3.2437,82.83,-0.20161,-0.01184,0.18977,0.11318,27.673,-776.947526,-776.940524,-776.939579,-776.979258,9
137063,C1COc2nsnc2C1,-3.4849,80.85,-0.23506,-0.04415,0.19091,0.112859,26.864,-776.961402,-776.954507,-776.953563,-776.993177,9
137064,c1cc2c(s1)OCCC2,-1.762,88.95,-0.19765,0.00857,0.20622,0.135941,29.296,-744.846552,-744.839196,-744.838252,-744.878631,9
137065,c1cc2c(s1)OCCN2,-1.861,85.74,-0.17814,0.00902,0.18716,0.124536,28.954,-760.883741,-760.87647,-760.875526,-760.915677,9
137066,c1cc2c(s1)OCCO2,1.6093,81.55,-0.19395,0.0036,0.19755,0.111954,27.86,-780.759671,-780.752594,-780.751649,-780.791488,9
137067,c1nc2c(s1)OCCC2,-1.8666,85.1,-0.21156,-0.01038,0.20118,0.124412,28.15,-760.902692,-760.895532,-760.894587,-760.934658,9
137068,c1nc2c(s1)OCCN2,-1.9635,81.92,-0.18526,-0.01109,0.17417,0.11308,27.748,-776.942238,-776.935179,-776.934234,-776.974045,9
137069,c1nsc2c1CCCO2,4.2005,84.44,-0.22596,-0.01052,0.21544,0.124648,27.924,-760.899803,-760.892675,-760.891731,-760.931754,9
137070,c1nsc2c1NCCO2,-4.2895,81.4,-0.19803,-0.01081,0.18722,0.113214,27.559,-776.936118,-776.929087,-776.928142,-776.967915,9
137071,C1COc2snnc2C1,4.5962,81.93,-0.23844,-0.03891,0.19953,0.112049,27.517,-776.929098,-776.921983,-776.921039,-776.961037,9
137072,c1csc(CC2CN2)c1,0.1828,92.33,-0.22426,-0.00679,0.21747,0.14615,31.506,-724.930122,-724.921684,-724.920739,-724.965171,9
137073,c1cc(CC2CN2)sn1,1.5392,87.88,-0.25335,-0.02724,0.22611,0.134699,30.223,-740.982469,-740.974253,-740.973309,-741.017222,9
137074,c1cc(CC2CN2)cs1,-0.4058,92.6,-0.22948,-0.00583,0.22365,0.14616,31.51,-724.930123,-724.921742,-724.920798,-724.964822,9
137075,c1cc(CC2CN2)ns1,-0.072,88.24,-0.24857,-0.02767,0.2209,0.134414,30.357,-740.984339,-740.976091,-740.975147,-741.019658,9
137076,c1ncc(CC2CN2)s1,1.7813,88.66,-0.23594,-0.02046,0.21548,0.134731,30.323,-740.985564,-740.977284,-740.97634,-741.020807,9
137077,c1nnsc1CC1CN1,-4.7257,85.15,-0.24998,-0.04802,0.20196,0.122414,29.578,-757.012264,-757.004142,-757.003198,-757.046625,9
137078,c1nscc1CC1CN1,-3.2976,88.14,-0.24347,-0.02585,0.21762,0.134732,30.166,-740.98238,-740.974232,-740.973288,-741.016799,9
137079,c1nsnc1CC1CN1,-3.3412,82.95,-0.25614,-0.04506,0.21108,0.123098,29.065,-757.037044,-757.029131,-757.028187,-757.071208,9
137080,c1nc(CC2CN2)cs1,-0.3879,89.01,-0.23613,-0.02086,0.21527,0.13461,30.372,-740.988716,-740.980498,-740.979554,-741.023445,9
137081,c1snnc1CC1CN1,-0.4587,85.31,-0.25148,-0.05457,0.19691,0.122038,29.771,-757.012308,-757.004128,-757.003183,-757.046993,9
137082,c1csc(CC2CN2)n1,-0.445,88.31,-0.23989,-0.02115,0.21874,0.134656,30.406,-740.989049,-740.980787,-740.979842,-741.023982,9
137083,c1nsc(CC2CN2)n1,-3.1481,84.1,-0.26,-0.03695,0.22305,0.123281,29.09,-757.045357,-757.037351,-757.036407,-757.079731,9
137084,c1nc(CC2CN2)ns1,-0.3983,84.03,-0.24691,-0.04062,0.20629,0.122833,29.257,-757.043645,-757.035601,-757.034657,-757.078169,9
137085,c1nnc(CC2CN2)s1,1.7539,84.89,-0.25618,-0.03616,0.22002,0.122367,29.558,-757.018417,-757.010273,-757.009329,-757.053319,9
137086,C1=Cc2sccc2NC1,1.1894,95.98,-0.1633,-0.01903,0.14427,0.123694,27.709,-723.766459,-723.75942,-723.758476,-723.798333,9
137087,C1=Cc2sncc2NC1,-3.8088,90.77,-0.18016,-0.03956,0.1406,0.112238,26.421,-739.81624,-739.809403,-739.808459,-739.848015,9
137088,C1=Cc2cscc2NC1,-2.2566,97.63,-0.17513,-0.01562,0.15951,0.123946,27.684,-723.769743,-723.762901,-723.761957,-723.801146,9
137089,C1=Cc2nscc2NC1,-3.1992,93.31,-0.18509,-0.03304,0.15205,0.112311,26.494,-739.821942,-739.815303,-739.814359,-739.85322,9
137090,C1=Cc2scnc2NC1,-1.3232,91.37,-0.17089,-0.03151,0.13938,0.112452,26.355,-739.82649,-739.819786,-739.818842,-739.857983,9
137091,C1=Cc2snnc2NC1,-4.2363,87.53,-0.19117,-0.05925,0.13192,0.100125,25.597,-755.849702,-755.843108,-755.842164,-755.881091,9
137092,C1=Cc2csnc2NC1,2.9968,93.14,-0.18939,-0.02728,0.16211,0.112864,26.07,-739.830955,-739.824513,-739.823569,-739.862029,9
137093,C1=Cc2nsnc2NC1,-4.1772,88.89,-0.19939,-0.04748,0.15191,0.101251,24.964,-755.88494,-755.878689,-755.877745,-755.915881,9
137094,C1=Cc2ccsc2NC1,1.282,95.23,-0.16323,-0.00502,0.15821,0.123474,27.95,-723.76467,-723.757555,-723.756611,-723.796583,9
137095,C1=Cc2ncsc2NC1,-1.5052,91.65,-0.17267,-0.01375,0.15892,0.111902,26.822,-739.820639,-739.813718,-739.812774,-739.852445,9
137096,C1=Cc2nnsc2NC1,-4.4343,88.93,-0.19729,-0.03249,0.1648,0.100039,25.943,-755.851563,-755.844923,-755.843979,-755.882875,9
137097,c1csc(C2CNC2)c1,1.1472,93.01,-0.21823,-0.00353,0.2147,0.14718,30.419,-724.929725,-724.921731,-724.920787,-724.963555,9
137098,c1cc(C2CNC2)sn1,3.6369,88.2,-0.23693,-0.02428,0.21265,0.135729,29.127,-740.982211,-740.974422,-740.973477,-741.01587,9
137099,c1cc(C2CNC2)cs1,-1.5037,92.44,-0.22214,-0.00566,0.21648,0.147217,30.352,-724.929435,-724.921523,-724.920578,-724.963134,9
137100,c1cc(C2CNC2)ns1,1.7553,88.88,-0.23209,-0.02266,0.20943,0.13549,29.283,-740.985032,-740.977292,-740.976348,-741.01842,9
137101,c1ncc(C2CNC2)s1,-0.8268,88.37,-0.23127,-0.02546,0.20581,0.135658,29.33,-740.984961,-740.977049,-740.976105,-741.01996,9
137102,c1nnsc1C1CNC1,4.7798,84.79,-0.24386,-0.04919,0.19467,0.123288,28.594,-757.010057,-757.002292,-757.001348,-757.04382,9
137103,c1nscc1C1CNC1,-1.8302,88.21,-0.23212,-0.03294,0.19918,0.135455,29.238,-740.980895,-740.973063,-740.972119,-741.015051,9
137104,c1nsnc1C1CNC1,0.8254,84.08,-0.23001,-0.05681,0.1732,0.123903,28.097,-757.037621,-757.029953,-757.029009,-757.071673,9
137105,c1nc(C2CNC2)cs1,1.1666,88.45,-0.23025,-0.02171,0.20854,0.135634,29.228,-740.987098,-740.979357,-740.978413,-741.020743,9
137106,c1snnc1C1CNC1,-0.0671,85.91,-0.22825,-0.05669,0.17156,0.123043,28.755,-757.013495,-757.005694,-757.00475,-757.047269,9
137107,c1csc(C2CNC2)n1,-0.4368,88.67,-0.22378,-0.0203,0.20348,0.135424,29.409,-740.986869,-740.978977,-740.978033,-741.021247,9
137108,c1nsc(C2CNC2)n1,1.617,84.3,-0.24068,-0.04711,0.19357,0.123913,26.216,-757.043439,-757.036627,-757.035683,-757.075483,9
137109,c1nc(C2CNC2)ns1,0.0472,84.01,-0.22247,-0.04121,0.18126,0.123784,28.173,-757.042073,-757.034402,-757.033458,-757.076159,9
137110,c1nnc(C2CNC2)s1,1.4372,84.56,-0.23038,-0.03674,0.19364,0.123301,28.514,-757.01767,-757.009907,-757.008963,-757.05181,9
137111,c1ncc2cscc2n1,-2.314,89.16,-0.23121,-0.07948,0.15173,0.090083,24.786,-738.648562,-738.642338,-738.641394,-738.679478,9
137112,c1ncc2csnc2n1,1.52,84.06,-0.25983,-0.09511,0.16472,0.078529,23.475,-754.700195,-754.694206,-754.693262,-754.730955,9
137113,c1ncc2nscc2n1,-1.5407,84.21,-0.25554,-0.09591,0.15963,0.078489,23.521,-754.698491,-754.692498,-754.691554,-754.729246,9
137114,C1=Nc2ccsc2CN1,1.7915,88.45,-0.19152,-0.01497,0.17655,0.113449,27.758,-739.832206,-739.824921,-739.823977,-739.864889,9
137115,C1=Nc2cnsc2CN1,4.1358,83.99,-0.20701,-0.03259,0.17442,0.101989,26.501,-755.882884,-755.875832,-755.874888,-755.915284,9
137116,C1=Nc2cscc2CN1,-2.584,90.62,-0.19409,-0.00964,0.18445,0.113201,25.932,-739.834525,-739.828104,-739.82716,-739.865608,9
137117,C1=NCc2nscc2N1,-0.2958,84.78,-0.20991,-0.03036,0.17955,0.101099,25.203,-755.884658,-755.878359,-755.877415,-755.915609,9
137118,C1=NCc2scnc2N1,0.7082,82.74,-0.20081,-0.02951,0.1713,0.101392,25.051,-755.889702,-755.883314,-755.88237,-755.920814,9
137119,C1=NCc2csnc2N1,-0.269,84.46,-0.2132,-0.02922,0.18398,0.101607,26.787,-755.891287,-755.884225,-755.883281,-755.924545,9
137120,C1=NCc2ccsc2N1,1.2555,87.67,-0.18974,-0.01267,0.17707,0.112413,26.585,-739.826684,-739.819858,-739.818914,-739.858369,9
137121,C1=NCc2ncsc2N1,1.0933,83.68,-0.20051,-0.02735,0.17316,0.100775,25.495,-755.881788,-755.875127,-755.874183,-755.913442,9
137122,C1=NCC2=CNSC2=N1,4.9179,88.65,-0.19294,-0.04676,0.14618,0.100257,25.675,-755.853651,-755.846812,-755.845868,-755.88576,9
137123,c1nnc2cscc2n1,2.9109,86.17,-0.23281,-0.10388,0.12893,0.077342,24.182,-754.658582,-754.652449,-754.651505,-754.68944,9
137124,C1=NNCc2sccc21,1.0126,88.66,-0.19891,-0.03104,0.16787,0.113432,27.508,-739.801083,-739.794125,-739.79318,-739.832759,9
137125,C1=NNCc2sncc21,1.3487,84.08,-0.21247,-0.04619,0.16628,0.101885,26.294,-755.851334,-755.844563,-755.843619,-755.882918,9
137126,c1nncc2cscc12,4.6288,88.54,-0.23437,-0.07887,0.1555,0.089352,25.126,-738.615224,-738.608898,-738.607953,-738.646269,9
137127,C1=NNCc2cscc21,-0.3645,91.22,-0.20191,-0.03094,0.17097,0.113443,27.517,-739.803751,-739.79686,-739.795916,-739.835333,9
137128,C1=NNCc2nscc21,0.3081,86.81,-0.21049,-0.04551,0.16498,0.101669,26.468,-755.856383,-755.849653,-755.848709,-755.887882,9
137129,C1=NNCc2scnc21,0.7876,84.5,-0.20618,-0.04196,0.16422,0.101799,26.437,-755.855722,-755.84892,-755.847976,-755.887331,9
137130,c1nncc2nscc12,-3.8403,83.67,-0.24353,-0.09619,0.14734,0.077717,23.881,-754.664932,-754.658828,-754.657884,-754.695821,9
137131,C1=NNCc2csnc21,0.639,86.94,-0.2131,-0.04948,0.16362,0.101726,26.408,-755.854488,-755.847766,-755.846821,-755.885986,9
137132,C1=NNCc2ccsc21,0.5656,90.56,-0.1956,-0.04022,0.15538,0.11343,27.505,-739.80254,-739.795584,-739.79464,-739.834217,9
137133,C1=NNCc2ncsc21,0.3062,86.02,-0.20408,-0.05134,0.15274,0.10179,26.468,-755.858074,-755.851265,-755.850321,-755.889697,9
137134,c1nncc2sncc12,-1.974,82.05,-0.24688,-0.07915,0.16773,0.078068,23.76,-754.674261,-754.668131,-754.667186,-754.705199,9
137135,C1=NNCc2cnsc21,2.1266,85.7,-0.21372,-0.05879,0.15493,0.101915,26.303,-755.852244,-755.845464,-755.84452,-755.883844,9
137136,c1nnnc2cscc12,4.9939,85.07,-0.24659,-0.09724,0.14935,0.076567,24.594,-754.6364,-754.630132,-754.629188,-754.667419,9
137137,c1csc(CC2CO2)c1,-1.59,88.54,-0.22984,-0.01269,0.21715,0.133389,30.691,-744.812316,-744.804003,-744.803059,-744.847147,9
137138,c1cc(CC2CO2)sn1,0.2879,83.91,-0.26145,-0.03401,0.22744,0.121827,29.451,-760.86369,-760.855527,-760.854583,-760.899078,9
137139,c1cc(CC2CO2)cs1,1.0844,89.56,-0.22964,-0.00568,0.22396,0.133416,30.691,-744.813067,-744.804835,-744.803891,-744.847389,9
137140,c1cc(CC2CO2)ns1,-0.4745,85.22,-0.2512,-0.02769,0.22351,0.121568,29.571,-760.864484,-760.856396,-760.855451,-760.899094,9
137141,c1ncc(CC2CO2)s1,0.1557,84.24,-0.2465,-0.02927,0.21723,0.121922,29.523,-760.866707,-760.858557,-760.857613,-760.901463,9
137142,c1nnsc1CC1CO1,-2.2729,80.75,-0.26281,-0.05959,0.20322,0.109395,28.919,-776.891248,-776.883133,-776.882189,-776.926112,9
137143,c1nscc1CC1CO1,-0.3857,84.16,-0.25465,-0.03385,0.2208,0.121718,29.477,-760.862859,-760.854725,-760.853781,-760.897809,9
137144,c1nsnc1CC1CO1,2.4551,80.72,-0.26209,-0.0511,0.21099,0.110174,28.332,-776.919588,-776.911707,-776.910763,-776.953905,9
137145,c1nc(CC2CO2)cs1,-0.0827,85.33,-0.24224,-0.02449,0.21775,0.12176,29.588,-760.869956,-760.861843,-760.860899,-760.904633,9
137146,c1snnc1CC1CO1,0.8315,81.36,-0.26463,-0.05993,0.2047,0.109247,28.968,-776.893916,-776.885842,-776.884898,-776.928554,9
137147,c1csc(CC2CO2)n1,0.0935,83.95,-0.24051,-0.02264,0.21787,0.121961,29.504,-760.870467,-760.862458,-760.861514,-760.904542,9
137148,c1nsc(CC2CO2)n1,-0.3758,79.7,-0.27199,-0.0478,0.22419,0.110397,28.324,-776.924674,-776.91672,-776.915776,-776.959311,9
137149,c1nc(CC2CO2)ns1,-0.7269,80.44,-0.26499,-0.04558,0.21941,0.109946,28.466,-776.924283,-776.9163,-776.915356,-776.959447,9
137150,c1nnc(CC2CO2)s1,-2.5023,80.98,-0.26474,-0.0378,0.22694,0.109738,28.671,-776.902123,-776.894151,-776.893207,-776.936485,9
137151,C1=Cc2sccc2OC1,-0.8069,91.34,-0.1862,-0.02937,0.15683,0.111681,25.907,-743.641013,-743.634602,-743.633658,-743.67215,9
137152,C1=Cc2sncc2OC1,-3.1849,85.64,-0.21383,-0.05298,0.16085,0.100626,26.454,-759.690901,-759.684083,-759.683139,-759.722564,9
137153,C1=Cc2cscc2OC1,-1.7593,92.76,-0.20044,-0.02402,0.17642,0.111745,25.921,-743.643869,-743.63751,-743.636565,-743.674927,9
137154,C1=Cc2nscc2OC1,-2.6823,88.31,-0.21,-0.04196,0.16804,0.100133,24.712,-759.695173,-759.689032,-759.688088,-759.726081,9
137155,C1=Cc2scnc2OC1,0.9822,86.58,-0.19514,-0.0421,0.15304,0.10023,24.679,-759.698212,-759.692004,-759.69106,-759.72923,9
137156,C1=Cc2snnc2OC1,3.6744,82.39,-0.22496,-0.07253,0.15243,0.088192,25.839,-775.721231,-775.714478,-775.713534,-775.752861,9
137157,C1=Cc2csnc2OC1,2.5136,88.08,-0.21234,-0.03652,0.17582,0.100329,24.593,-759.701371,-759.695248,-759.694304,-759.732271,9
137158,C1=Cc2nsnc2OC1,3.6476,83.81,-0.22285,-0.05769,0.16516,0.088724,23.464,-775.75435,-775.748424,-775.74748,-775.785114,9
137159,C1=Cc2ccsc2OC1,0.9774,89.58,-0.19332,-0.02103,0.17229,0.111999,27.842,-743.638664,-743.631635,-743.630691,-743.670386,9
137160,C1=Cc2ncsc2OC1,-1.5073,86.25,-0.19531,-0.02715,0.16816,0.099962,24.91,-759.69228,-759.68603,-759.685086,-759.723332,9
137161,C1=Cc2cnsc2OC1,3.7442,85.5,-0.20846,-0.03015,0.17831,0.100259,24.638,-759.690708,-759.684508,-759.683564,-759.721721,9
137162,C1=Cc2nnsc2OC1,-4.2959,83.25,-0.21902,-0.04678,0.17224,0.08761,24.279,-775.719234,-775.713027,-775.712083,-775.750257,9
137163,c1csc(C2COC2)c1,1.6817,89.19,-0.22949,-0.0159,0.21359,0.134344,29.64,-744.810351,-744.802374,-744.80143,-744.844402,9
137164,c1cc(C2COC2)sn1,-1.097,84.24,-0.259,-0.03541,0.22359,0.122783,28.361,-760.861413,-760.853509,-760.852565,-760.896157,9
137165,c1cc(C2COC2)cs1,1.0444,88.42,-0.23336,-0.01624,0.21712,0.13423,29.625,-744.80936,-744.801297,-744.800353,-744.844321,9
137166,c1cc(C2COC2)ns1,-0.3697,84.66,-0.25364,-0.03125,0.22239,0.12282,28.384,-760.864174,-760.856497,-760.855553,-760.897719,9
137167,c1ncc(C2COC2)s1,0.4511,84.54,-0.246,-0.0308,0.2152,0.122853,28.461,-760.863862,-760.855962,-760.855018,-760.898525,9
137168,c1nnsc1C1COC1,-2.3313,81.27,-0.26243,-0.06277,0.19966,0.110384,27.846,-776.889401,-776.881625,-776.880681,-776.923453,9
137169,c1nscc1C1COC1,-0.954,84.0,-0.25501,-0.03774,0.21727,0.122696,28.347,-760.860464,-760.852599,-760.851655,-760.895221,9
137170,c1nsnc1C1COC1,0.0514,80.09,-0.25253,-0.06171,0.19082,0.11116,27.219,-776.916195,-776.90858,-776.907636,-776.950342,9
137171,c1nc(C2COC2)cs1,-1.6035,84.32,-0.24637,-0.02856,0.21781,0.12266,28.537,-760.866464,-760.858585,-760.857641,-760.901007,9
137172,c1snnc1C1COC1,-1.1448,80.83,-0.26105,-0.06119,0.19986,0.110249,27.79,-776.891095,-776.88335,-776.882406,-776.925336,9
137173,c1csc(C2COC2)n1,-2.2448,85.51,-0.24526,-0.03048,0.21478,0.122922,28.503,-760.868888,-760.861059,-760.860115,-760.903088,9
137174,c1nsc(C2COC2)n1,-0.2418,80.5,-0.25721,-0.05134,0.20587,0.11147,27.221,-776.922995,-776.915349,-776.914405,-776.95707,9
137175,c1nc(C2COC2)ns1,2.4552,80.28,-0.24768,-0.05306,0.19462,0.111169,27.292,-776.922683,-776.915016,-776.914072,-776.957638,9
137176,c1nnc(C2COC2)s1,1.4707,81.19,-0.25339,-0.04623,0.20716,0.110748,27.617,-776.898339,-776.890608,-776.889664,-776.932947,9
137177,c1cc2c(s1)OCOC2,-0.2092,81.27,-0.20876,-0.00083,0.20793,0.112219,27.505,-780.765134,-780.758098,-780.757154,-780.796984,9
137178,c1scc2c1COCO2,0.4233,81.75,-0.21583,-0.01131,0.20452,0.112226,27.466,-780.768409,-780.761416,-780.760472,-780.800243,9
137179,c1cc2c(s1)COCO2,0.2303,80.98,-0.21413,-0.0106,0.20353,0.112411,27.356,-780.767599,-780.760589,-780.759645,-780.799447,9
137180,C1=Cc2ccsc2CO1,-0.3438,88.45,-0.1892,-0.02134,0.16786,0.112034,25.745,-743.642277,-743.635881,-743.634936,-743.673423,9
137181,C1=Cc2cnsc2CO1,-1.9934,83.96,-0.20435,-0.03913,0.16522,0.100559,24.482,-759.693207,-759.687025,-759.686081,-759.724223,9
137182,C1=Cc2cscc2CO1,-0.2925,90.71,-0.19899,-0.01721,0.18178,0.112491,27.596,-743.647353,-743.640402,-743.639458,-743.679044,9
137183,C1=Cc2csnc2CO1,0.9452,86.3,-0.209,-0.03412,0.17488,0.100749,26.501,-759.700063,-759.69327,-759.692326,-759.731714,9
137184,C1=Cc2ncsc2CO1,0.0472,84.23,-0.20297,-0.03468,0.16829,0.100859,26.451,-759.698908,-759.692061,-759.691117,-759.730636,9
137185,C1=Cc2nnsc2CO1,-2.4363,81.02,-0.21428,-0.06121,0.15307,0.088001,24.016,-775.722761,-775.716604,-775.71566,-775.753761,9
137186,C1=Cc2nscc2CO1,1.2317,86.76,-0.20773,-0.03541,0.17232,0.100562,24.506,-759.699155,-759.693042,-759.692098,-759.730067,9
137187,C1=Cc2nsnc2CO1,-2.0758,82.57,-0.21814,-0.05526,0.16288,0.088907,23.422,-775.754029,-775.748105,-775.747161,-775.784805,9
137188,C1=Cc2sccc2CO1,0.0996,90.21,-0.19153,-0.02763,0.1639,0.112346,27.638,-743.645296,-743.638272,-743.637328,-743.6771,9
137189,C1=Cc2scnc2CO1,-0.0306,85.88,-0.19651,-0.03745,0.15906,0.100457,24.664,-759.700503,-759.694303,-759.693359,-759.73151,9
137190,C1=Cc2sncc2CO1,-2.4464,85.47,-0.2078,-0.04409,0.16371,0.100661,24.433,-759.6958,-759.689642,-759.688698,-759.726782,9
137191,C1=Cc2snnc2CO1,-2.9323,82.68,-0.21936,-0.06395,0.15541,0.088172,23.933,-775.725949,-775.719835,-775.718891,-775.7569,9
137192,C1=NOCc2sccc21,-3.1105,84.55,-0.22666,-0.04651,0.18015,0.099969,26.814,-759.654546,-759.647659,-759.646715,-759.686239,9
137193,C1=NOCc2sncc21,-0.7769,80.02,-0.24291,-0.06112,0.18179,0.088391,25.606,-775.703943,-775.697242,-775.696297,-775.735543,9
137194,C1=NOCc2cscc21,2.6978,86.52,-0.22956,-0.04606,0.1835,0.099949,26.845,-759.656955,-759.650119,-759.649174,-759.688575,9
137195,C1=NOCc2nscc21,-2.014,82.05,-0.24072,-0.06078,0.17994,0.088151,25.777,-775.708037,-775.701368,-775.700424,-775.739563,9
137196,C1=NOCc2scnc21,-2.9279,80.42,-0.23588,-0.05717,0.17871,0.088313,25.745,-775.708353,-775.701623,-775.700679,-775.739978,9
137197,C1=NOCc2csnc21,-1.8227,82.03,-0.24308,-0.06521,0.17787,0.088219,25.715,-775.706155,-775.699494,-775.69855,-775.737681,9
137198,C1=NOCc2ccsc21,-3.061,85.89,-0.22269,-0.05609,0.1666,0.09998,26.785,-759.655349,-759.648461,-759.647517,-759.687056,9
137199,C1=NOCc2ncsc21,-2.8239,81.19,-0.23399,-0.06785,0.16614,0.088315,25.726,-775.709354,-775.702623,-775.701678,-775.740992,9
137200,C1=NOCc2cnsc21,0.4539,80.83,-0.24486,-0.0756,0.16926,0.088452,25.56,-775.703223,-775.696529,-775.695585,-775.734827,9
137201,CC12CC1C=CS2(=O)=O,4.4718,79.57,-0.26514,-0.03167,0.23347,0.132026,32.324,-781.901845,-781.89355,-781.892605,-781.934524,9
137202,CC12CC1CCS2(=O)=O,4.2311,81.0,-0.27076,0.05916,0.32992,0.155824,33.89,-783.114098,-783.105401,-783.104457,-783.147208,9
137203,CC12CC1CNC(=S)N2,5.7285,95.33,-0.19711,0.00562,0.20273,0.159634,33.233,-742.212931,-742.204389,-742.203444,-742.246301,9
137204,CC12CC1CNS2(=O)=O,4.1243,77.17,-0.25928,0.06022,0.3195,0.1446,33.169,-799.160241,-799.151722,-799.150778,-799.19311,9
137205,CC12CC1COS2(=O)=O,-5.3292,73.35,-0.28917,0.05109,0.34026,0.132428,31.88,-819.046723,-819.038466,-819.037521,-819.079429,9
137206,CC12CC1CS(=O)(=O)C2,4.6255,81.41,-0.27845,0.05859,0.33704,0.155572,33.808,-783.114007,-783.105455,-783.104511,-783.14698,9
137207,CC12CC1CS(=O)(=O)N2,-4.4386,77.04,-0.27206,0.05456,0.32662,0.144204,33.181,-799.162434,-799.154027,-799.153082,-799.195386,9
137208,CC12CC1CS(=O)(=O)O2,-4.3266,73.6,-0.28435,0.0465,0.33085,0.13165,32.152,-819.047987,-819.039748,-819.038803,-819.080784,9
137209,CC12CC1NCS2(=O)=O,3.7255,77.62,-0.2345,0.04437,0.27887,0.144569,33.284,-799.147699,-799.139107,-799.138162,-799.180728,9
137210,CC12CC1NC(=S)N2N,-4.3721,90.66,-0.2077,-0.00093,0.20677,0.146499,34.068,-758.228015,-758.218939,-758.217995,-758.261895,9
137211,CC12CC1NC(=S)N2O,-4.497,87.72,-0.21555,-0.0116,0.20395,0.133003,33.36,-778.083173,-778.074367,-778.073423,-778.116654,9
137212,CC12CC1NC(=S)NN2,5.3741,91.93,-0.20318,-0.00562,0.19756,0.147554,32.95,-758.22176,-758.213273,-758.212329,-758.255082,9
137213,CC12CC1NC(=S)NO2,-4.91,90.07,-0.20907,-0.01855,0.19052,0.134371,32.094,-778.081368,-778.073133,-778.072189,-778.114326,9
137214,CC12CC1N(N)C(=S)N2,4.5473,91.22,-0.20648,0.00182,0.2083,0.146168,34.291,-758.22775,-758.21848,-758.217536,-758.262166,9
137215,CC12CC1NNC(=S)N2,5.3319,91.45,-0.20313,-0.0046,0.19853,0.147545,32.943,-758.221439,-758.212922,-758.211978,-758.254864,9
137216,CC12CC1NNS2(=O)=O,5.0105,74.03,-0.24797,0.03507,0.28304,0.132293,32.846,-815.161661,-815.153243,-815.152299,-815.194384,9
137217,CC12CC1N(O)C(=S)N2,5.1444,88.09,-0.21579,-0.01227,0.20352,0.132958,33.4,-778.082604,-778.073799,-778.072855,-778.116089,9
137218,CC12CC1NS(=O)(=O)C2,4.9945,77.24,-0.25359,0.05452,0.30811,0.144375,33.044,-799.157958,-799.149617,-799.148673,-799.190694,9
137219,CC12CC1NS(=O)(=O)N2,4.5338,73.16,-0.25364,0.05269,0.30633,0.132626,32.61,-815.204342,-815.196017,-815.195072,-815.237308,9
137220,CC12CC1NS(=O)(=O)O2,4.9257,69.54,-0.26497,0.03956,0.30453,0.120246,31.447,-835.086593,-835.078553,-835.077609,-835.119139,9
137221,CC12CC1OCS2(=O)=O,-3.4853,74.56,-0.27327,0.02997,0.30324,0.131224,32.528,-819.020576,-819.012036,-819.011092,-819.05367,9
137222,CC12CC1ONC(=S)N2,5.0534,89.59,-0.20926,-0.01897,0.19029,0.134271,32.107,-778.078735,-778.070472,-778.069528,-778.111778,9
137223,CC12CC1ONS2(=O)=O,-4.5262,70.82,-0.28617,0.01189,0.29806,0.119341,31.889,-835.023621,-835.015319,-835.014375,-835.056385,9
137224,CC12CC1OS(=O)(=O)C2,-5.146,73.46,-0.28771,0.04744,0.33515,0.131696,32.096,-819.043613,-819.03537,-819.034426,-819.076485,9
137225,CC12CC1OS(=O)(=O)N2,-5.0662,69.29,-0.27699,0.04384,0.32083,0.120332,31.35,-835.088379,-835.080354,-835.07941,-835.120977,9
137226,CC12C=CS(=O)(=O)C1C2,5.2217,80.14,-0.2667,-0.03195,0.23475,0.131886,32.299,-781.900916,-781.892676,-781.891731,-781.933606,9
137227,CC12CC1S(=O)(=O)CN2,4.3022,78.1,-0.24683,0.04386,0.29069,0.144257,33.274,-799.149346,-799.140862,-799.139917,-799.182285,9
137228,CC12CC1S(=O)(=O)CO2,4.2887,74.88,-0.27362,0.03065,0.30427,0.130975,32.552,-819.023255,-819.014808,-819.013864,-819.056276,9
137229,CC12CC1S(=O)(=O)NN2,-5.4316,74.32,-0.24238,0.04133,0.28371,0.132469,32.559,-815.165946,-815.157712,-815.156768,-815.198544,9
137230,CC12CC1S(=O)(=O)NO2,-4.6047,71.17,-0.26933,0.01761,0.28694,0.119337,31.893,-835.027791,-835.019616,-835.018672,-835.060419,9
137231,CC12CC(C1)CS2(=O)=O,4.592,81.14,-0.26611,0.05753,0.32364,0.156253,33.027,-783.107666,-783.099422,-783.098477,-783.140112,9
137232,CC12CC(C1)NC(=S)N2,-6.1003,94.2,-0.19504,0.00963,0.20467,0.159098,33.348,-742.210267,-742.20181,-742.200866,-742.24359,9
137233,CC12CCC1NC(=S)N2,-5.9291,94.31,-0.19827,0.00844,0.20671,0.158681,33.441,-742.217654,-742.208946,-742.208002,-742.251541,9
137234,CC12CC(C1)NS2(=O)=O,-4.9004,77.04,-0.26122,0.05507,0.31629,0.145073,32.197,-799.150458,-799.142426,-799.141482,-799.182703,9
137235,CC12CC(C1)OS2(=O)=O,-5.4879,73.31,-0.28255,0.04645,0.329,0.132398,31.371,-819.035376,-819.027462,-819.026518,-819.067573,9
137236,CC12CC(C1)S(=O)(=O)C2,-5.0845,81.47,-0.27065,0.05709,0.32774,0.15626,32.892,-783.10625,-783.098147,-783.097203,-783.13857,9
137237,CC12CC(C1)S(=O)(=O)N2,5.0017,77.48,-0.26274,0.05376,0.3165,0.144884,32.19,-799.15123,-799.143293,-799.142348,-799.183396,9
137238,CC12CC(C1)S(=O)(=O)O2,4.9614,73.82,-0.28163,0.04567,0.3273,0.132226,31.366,-819.038268,-819.03045,-819.029505,-819.070376,9
137239,CC1=CC=CC1.[O][S]=O,1.8632,91.43,-0.21901,-0.09601,0.123,0.128364,34.717,-781.943661,-781.933144,-781.9322,-781.982183,9
137240,CC12CCC(C1)S2(=O)=O,4.5858,81.35,-0.2615,0.04206,0.30356,0.156574,33.016,-783.112153,-783.103882,-783.102938,-783.144586,9
137241,CC12CC(CN1)S2(=O)=O,3.6885,78.89,-0.22887,0.03199,0.26086,0.145037,32.572,-799.152386,-799.144126,-799.143182,-799.184874,9
137242,CC12CCC(N1)S2(=O)=O,-3.7875,79.04,-0.2589,0.03099,0.28989,0.144863,32.699,-799.15757,-799.149136,-799.148192,-799.190332,9
137243,CC12CC(CO1)S2(=O)=O,3.6261,75.64,-0.2462,0.02975,0.27595,0.131926,31.808,-819.026951,-819.01881,-819.017866,-819.059385,9
137244,CC12CCC(O1)S2(=O)=O,4.0739,75.45,-0.26898,0.02433,0.29331,0.131677,32.024,-819.032524,-819.024204,-819.023259,-819.065223,9
137245,CC12CC(CS1(=O)=O)N2,-5.0313,78.08,-0.24909,0.05039,0.29948,0.144475,32.508,-799.140878,-799.132711,-799.131767,-799.173271,9
137246,CC12CC(CS1(=O)=O)O2,-3.8368,74.52,-0.25485,0.04768,0.30253,0.131615,31.933,-819.027067,-819.018911,-819.017967,-819.05954,9
137247,CC12CCN1C(=S)NC2,-5.4876,94.14,-0.19928,-0.00508,0.1942,0.159134,32.277,-742.202177,-742.19368,-742.192736,-742.235984,9
137248,CC12CC(N1)S(=O)(=O)C2,5.5678,78.37,-0.25126,0.04776,0.29902,0.144374,32.452,-799.139165,-799.1311,-799.130156,-799.171477,9
137249,CC12CCNC(=S)N1C2,-5.5454,95.39,-0.19698,-0.01052,0.18646,0.159229,32.697,-742.195212,-742.186821,-742.185877,-742.228314,9
137250,CC12CC(O1)S(=O)(=O)C2,4.7878,74.78,-0.25811,0.04695,0.30506,0.131478,31.917,-819.025219,-819.017139,-819.016194,-819.057645,9
137251,CC12CCS(=O)(=O)C1C2,-4.6672,83.03,-0.25273,0.0001,0.25283,0.155489,33.996,-783.034659,-783.026183,-783.025239,-783.067248,9
137252,CC12CCS(=O)(=O)C1N2,-3.8101,77.73,-0.26427,0.03676,0.30103,0.144158,32.968,-799.15225,-799.14375,-799.142805,-799.185422,9
137253,CC12CCS(=O)(=O)C1O2,-4.4632,74.39,-0.27097,0.05122,0.32219,0.13119,32.503,-819.037941,-819.029465,-819.028521,-819.070982,9
137254,CC12CCS(=O)(=O)N1C2,4.5764,77.61,-0.27864,0.05722,0.33586,0.144138,32.868,-799.159345,-799.15097,-799.150026,-799.192137,9
137255,CC12CN1C=CS2(=O)=O,3.5606,76.34,-0.2599,-0.03249,0.22741,0.120043,31.567,-797.9373,-797.929105,-797.92816,-797.969949,9
137256,CC12CN1CCS2(=O)=O,2.7181,77.89,-0.25228,0.03929,0.29157,0.143607,33.205,-799.144014,-799.135395,-799.134451,-799.177152,9
137257,CC12CN1C=NS2(=O)=O,5.0097,71.89,-0.28493,-0.05281,0.23212,0.108815,30.296,-814.003342,-813.99536,-813.994416,-814.035846,9
137258,CC12CN1C(=S)N1CC12,-4.8761,91.17,-0.21536,-0.0582,0.15716,0.134141,30.375,-740.936861,-740.929062,-740.928118,-740.969367,9
137259,C=C1NC(=S)N2CC12C,4.6313,99.45,-0.21561,-0.04539,0.17022,0.134169,32.054,-740.993429,-740.985125,-740.984181,-741.026484,9
137260,CC12CN1C(=S)N[C]2[NH],2.4384,92.95,-0.2257,-0.05845,0.16725,0.123177,30.759,-757.057069,-757.04894,-757.047995,-757.090119,9
137261,CC12CN1C(=S)NC2=O,-2.2709,87.0,-0.23202,-0.06923,0.16279,0.110929,29.772,-776.957942,-776.949922,-776.948977,-776.991009,9
137262,CC12C=CNC(=S)N1C2,-4.0819,96.41,-0.21111,-0.04711,0.164,0.134937,31.44,-740.989587,-740.981393,-740.980449,-741.022778,9
137263,CC12C=NNC(=S)N1C2,4.3699,93.02,-0.21888,-0.06277,0.15611,0.122888,30.459,-757.018411,-757.010293,-757.009348,-757.051802,9
137264,CC12CN1CS(=O)(=O)C2,3.93,78.52,-0.24892,0.04954,0.29846,0.143591,33.12,-799.149061,-799.14058,-799.139635,-799.181991,9
137265,CC12CN1N=CS2(=O)=O,-2.2146,73.12,-0.26871,-0.06008,0.20863,0.107513,30.975,-813.962794,-813.954614,-813.953669,-813.995537,9
137266,CC12CN1NS(=O)(=O)C2,4.037,74.65,-0.24922,0.04262,0.29184,0.131787,32.59,-815.171336,-815.162973,-815.162028,-815.204258,9
137267,CC12C=CS(=O)(=O)N1C2,-4.9768,76.41,-0.27103,-0.04015,0.23088,0.120159,31.396,-797.946511,-797.938457,-797.937512,-797.978995,9
137268,CC12CN(C1)CS2(=O)=O,3.7584,77.9,-0.23768,0.04299,0.28067,0.144556,32.28,-799.132213,-799.124037,-799.123093,-799.164656,9
137269,CC12CNC(C1)S2(=O)=O,5.1584,78.42,-0.23909,0.03661,0.2757,0.144795,32.627,-799.142086,-799.133842,-799.132898,-799.174527,9
137270,CC12CNC(=S)NC1C2,6.0218,95.48,-0.19773,0.00392,0.20165,0.15975,33.191,-742.211188,-742.202654,-742.201709,-742.24452,9
137271,CC12CNC(=S)NN1C2,5.3929,92.46,-0.20328,-0.00422,0.19906,0.147046,32.791,-758.222961,-758.21446,-758.213516,-758.256305,9
137272,CC12CN(N)C(=S)N1C2,3.8286,92.23,-0.21109,-0.02269,0.1884,0.146261,33.162,-758.212407,-758.203423,-758.202479,-758.246369,9
137273,CC12CNNC(=S)N1C2,-5.5981,91.96,-0.20414,-0.01924,0.1849,0.147718,31.988,-758.208709,-758.200502,-758.199557,-758.241592,9
137274,CC12CN(O)C(=S)N1C2,4.7021,89.25,-0.21991,-0.02341,0.1965,0.133083,32.254,-778.070624,-778.06202,-778.061075,-778.104146,9
137275,CC12CNS(=O)(=O)C1C2,-5.3339,77.06,-0.27402,0.05547,0.32949,0.144686,33.011,-799.160964,-799.152575,-799.151631,-799.193795,9
137276,CC12CNS(=O)(=O)C1N2,-4.4071,73.42,-0.26261,0.03709,0.2997,0.133089,32.157,-815.196067,-815.187753,-815.186809,-815.229068,9
137277,CC12CNS(=O)(=O)C1O2,-4.4953,70.62,-0.26459,0.04895,0.31354,0.119605,32.057,-835.079073,-835.070629,-835.069684,-835.112091,9
137278,CC12CNS(=O)(=O)N1C2,5.1088,73.35,-0.27347,0.04548,0.31895,0.132958,32.067,-815.205278,-815.197086,-815.196142,-815.237908,9
137279,CC12COC(C1)S2(=O)=O,4.1786,75.25,-0.24836,0.03139,0.27975,0.132024,31.761,-819.02294,-819.014774,-819.013829,-819.055417,9
137280,CC12CONC(=S)N1C2,4.6082,90.46,-0.21431,-0.04933,0.16498,0.133712,31.657,-778.05734,-778.04901,-778.048066,-778.090648,9
137281,CC12COS(=O)(=O)C1C2,-5.726,73.63,-0.28989,0.05233,0.34222,0.132263,31.866,-819.046034,-819.037825,-819.036881,-819.078757,9
137282,CC12COS(=O)(=O)C1N2,4.6785,70.22,-0.28403,0.04727,0.3313,0.120769,31.068,-835.087228,-835.079125,-835.078181,-835.119924,9
137283,CC12COS(=O)(=O)N1C2,5.5877,69.91,-0.29357,0.0461,0.33967,0.12057,30.922,-835.089792,-835.081785,-835.08084,-835.122314,9
137284,CC12CS(=O)(=O)CC1N2,5.1285,77.99,-0.26754,0.04768,0.31522,0.144012,33.067,-799.156854,-799.14838,-799.147436,-799.190105,9
137285,CC12CS(=O)(=O)CC1O2,-3.7775,74.39,-0.28844,0.04438,0.33282,0.131066,32.42,-819.041208,-819.032748,-819.031804,-819.074735,9
137286,CC12NC1C=CS2(=O)=O,2.8878,75.99,-0.26677,-0.04743,0.21934,0.120491,31.593,-797.941661,-797.933436,-797.932492,-797.974359,9
137287,CC12NC1CCS2(=O)=O,-2.5826,77.61,-0.26157,0.03939,0.30096,0.144348,33.06,-799.153821,-799.145177,-799.144233,-799.187204,9
137288,CC12NC1CNS2(=O)=O,2.7909,73.67,-0.26641,0.05429,0.3207,0.133084,32.426,-815.202455,-815.194021,-815.193077,-815.23532,9
137289,CC12NC1COS2(=O)=O,-3.928,69.99,-0.28229,0.04429,0.32658,0.120879,31.113,-835.088187,-835.080013,-835.079069,-835.120909,9
137290,CC12C=CS(=O)(=O)C1N2,5.6483,76.91,-0.26098,-0.03773,0.22325,0.120132,31.643,-797.935994,-797.927845,-797.926901,-797.968612,9
137291,Cc1ccc[nH]1.[O][S]=O,1.5067,87.84,-0.21478,-0.08735,0.12743,0.118646,33.739,-798.024288,-798.014161,-798.013217,-798.06142,9
137292,CC12NC(=S)NC1C2N,4.7772,90.34,-0.20459,0.00298,0.20757,0.146658,34.678,-758.254243,-758.245022,-758.244078,-758.288329,9
137293,CC12NC(=S)NC1C2O,-5.1923,86.94,-0.20708,-0.00184,0.20524,0.134071,33.554,-778.131794,-778.122942,-778.121998,-778.165397,9
137294,CC12OC1C=CS2(=O)=O,3.3384,72.57,-0.27304,-0.05387,0.21917,0.107425,31.076,-817.819173,-817.810981,-817.810036,-817.851863,9
137295,CC12OC1CCS2(=O)=O,3.5596,74.15,-0.26779,0.05388,0.32167,0.131363,32.522,-819.039875,-819.031325,-819.030381,-819.072944,9
137296,CC12OC1CNS2(=O)=O,3.3876,70.4,-0.26251,0.0505,0.31301,0.119727,32.081,-835.080579,-835.072067,-835.071123,-835.113627,9
137297,CC12C=CS(=O)(=O)C1O2,4.5752,73.13,-0.2762,-0.0528,0.2234,0.107295,31.004,-817.818021,-817.809907,-817.808963,-817.85069,9
137298,Cc1ccco1.[O][S]=O,2.2081,78.83,-0.23192,-0.1014,0.13052,0.105548,32.605,-817.891568,-817.88132,-817.880376,-817.930364,9
137299,CC1C2C3CN3C(=S)N12,-5.2724,90.13,-0.21478,-0.05649,0.15829,0.134584,29.92,-740.927909,-740.919957,-740.919013,-740.961761,9
137300,CC1C2CC1NC(=S)N2,-5.9762,93.29,-0.19686,0.00666,0.20352,0.159813,32.757,-742.205977,-742.197589,-742.196644,-742.239355,9
137301,C=CS(=O)(=O)CC=CC,2.7499,89.76,-0.2516,-0.03521,0.21639,0.151539,37.784,-783.096642,-783.085933,-783.084989,-783.133892,9
137302,CC1C2CC1S(=O)(=O)N2,-4.9376,76.81,-0.26307,0.05443,0.3175,0.145441,31.725,-799.143884,-799.13599,-799.135045,-799.176086,9
137303,C=CS(=O)(=O)OC=CC,2.1977,82.49,-0.24903,-0.04442,0.20461,0.128097,35.972,-819.031297,-819.021034,-819.02009,-819.06792,9
137304,C=C1C2CC2CS1(=O)=O,-4.3037,81.99,-0.26203,-0.02585,0.23618,0.132685,31.571,-781.898585,-781.890608,-781.889664,-781.931067,9
137305,CC1C2CC2CS1(=O)=O,-4.2866,80.8,-0.27435,0.05454,0.32889,0.156006,33.525,-783.112055,-783.103492,-783.102548,-783.145111,9
137306,C=C1C2CC2NS1(=O)=O,-4.1663,77.73,-0.2571,-0.02838,0.22872,0.121318,30.867,-797.941611,-797.933842,-797.932897,-797.973868,9
137307,CC1C2CC2NS1(=O)=O,-4.2919,76.61,-0.25514,0.04949,0.30463,0.144741,32.782,-799.155736,-799.147416,-799.146472,-799.188493,9
137308,C=C1C2CC2OS1(=O)=O,-4.7909,74.01,-0.27902,-0.03767,0.24135,0.10858,29.904,-817.825839,-817.818134,-817.81719,-817.858315,9
137309,CC1C2CC2OS1(=O)=O,-4.6783,72.88,-0.27589,0.04906,0.32495,0.132139,31.814,-819.039695,-819.031489,-819.030545,-819.072508,9
137310,CC1C=CC=C1.[O][S]=O,-1.5392,88.44,-0.22709,-0.10094,0.12615,0.128829,34.297,-781.936052,-781.925574,-781.92463,-781.975288,9
137311,CC=CCCC=S([O])[O],2.2728,90.66,-0.24502,-0.03552,0.2095,0.152518,36.649,-783.080517,-783.069959,-783.069014,-783.118239,9
137312,C=C1C2CC(C2)S1(=O)=O,-4.7392,81.75,-0.2715,-0.0192,0.2523,0.133281,30.606,-781.885245,-781.877611,-781.876667,-781.917329,9
137313,CC1C2CC(C2)S1(=O)=O,-4.6147,80.93,-0.26598,0.05685,0.32283,0.156677,32.515,-783.102641,-783.094484,-783.09354,-783.135143,9
137314,C=CC(=C)S(=O)(=O)[CH][NH],-1.7713,83.7,-0.25912,-0.05486,0.20426,0.116902,35.062,-797.930519,-797.920584,-797.91964,-797.966164,9
137315,C=CS(=O)(=O)C(C)[CH][NH],-0.576,83.64,-0.27391,-0.04468,0.22923,0.140503,36.913,-799.145206,-799.134792,-799.133848,-799.181495,9
137316,Cc1c2n(sc1=O)CC2,-5.0603,90.75,-0.20097,-0.01462,0.18635,0.121141,29.335,-760.873995,-760.865966,-760.865022,-760.907291,9
137317,CC1C2C=CNC(=S)N12,-2.8271,96.21,-0.21138,-0.04746,0.16392,0.135162,31.166,-740.990443,-740.982224,-740.98128,-741.023849,9
137318,CC1C2CCNC(=S)N12,2.2724,95.78,-0.19701,-0.00987,0.18714,0.15944,32.5,-742.196431,-742.187947,-742.187002,-742.229841,9
137319,C=CC(=C)S(=O)(=O)C=O,-1.7973,81.28,-0.25869,-0.08936,0.16933,0.104055,32.425,-817.81878,-817.809696,-817.808752,-817.853153,9
137320,C=CC(C)S(=O)(=O)C=O,-1.8345,80.65,-0.2604,-0.07601,0.18439,0.127183,36.685,-819.031384,-819.02074,-819.019796,-819.067934,9
137321,CC1C2C=CS(=O)(=O)C12,-4.5188,79.41,-0.26736,-0.03335,0.23401,0.132431,31.793,-781.89656,-781.888399,-781.887455,-781.929228,9
137322,CC1C2CCS(=O)(=O)C12,-3.6174,80.97,-0.27464,0.04625,0.32089,0.156253,33.341,-783.104037,-783.09546,-783.094516,-783.13741,9
137323,CC1C2C=CS(=O)(=O)N12,4.7035,75.83,-0.26832,-0.04154,0.22678,0.120746,30.855,-797.940686,-797.932795,-797.931851,-797.97295,9
137324,CC1C2CCS(=O)(=O)N12,4.6703,77.07,-0.26961,0.0582,0.32781,0.144526,32.501,-799.150265,-799.141799,-799.140855,-799.183408,9
137325,CC1C2CN1CS2(=O)=O,-3.9986,78.17,-0.23902,0.0469,0.28592,0.14486,31.888,-799.127286,-799.119259,-799.118315,-799.159663,9
137326,C=C1C2CN2CS1(=O)=O,-3.1862,79.07,-0.24964,-0.03832,0.21132,0.120776,30.762,-797.930051,-797.922165,-797.92122,-797.962466,9
137327,CC1C2CN2CS1(=O)=O,-3.3217,77.82,-0.24765,0.0452,0.29285,0.144199,32.691,-799.144425,-799.135964,-799.13502,-799.177391,9
137328,CC1C2CN2C(=S)N1C,6.0092,95.22,-0.2034,-0.01977,0.18363,0.157701,33.122,-742.185033,-742.176101,-742.175156,-742.219124,9
137329,CC1C2CN2C(=S)N1N,4.8028,91.53,-0.21104,-0.02378,0.18726,0.146678,32.777,-758.209153,-758.200262,-758.199318,-758.243251,9
137330,CC1C2CN2C(=S)N1O,5.3736,88.76,-0.21989,-0.02327,0.19662,0.133542,31.846,-778.067476,-778.059012,-778.058068,-778.100959,9
137331,C=C1C2CN2NS1(=O)=O,-3.0229,75.24,-0.26224,-0.04313,0.21911,0.109043,30.194,-813.954251,-813.946558,-813.945614,-813.986462,9
137332,CC1C2CN2NS1(=O)=O,-3.3689,73.94,-0.2649,0.03752,0.30242,0.132566,32.074,-815.169146,-815.160908,-815.159964,-815.201863,9
137333,C[CH]C=NCC=S([O])[O],1.3025,85.93,-0.19973,-0.04062,0.15911,0.141761,36.25,-799.124753,-799.114465,-799.113521,-799.161177,9
137334,CC1C2CN(C)C(=S)N12,3.5509,94.53,-0.20269,-0.01904,0.18365,0.157714,33.073,-742.185629,-742.176599,-742.175655,-742.219832,9
137335,CC1C2CNC(=S)NC12,-5.7548,95.98,-0.19722,0.00579,0.20301,0.160031,32.88,-742.210085,-742.201459,-742.200515,-742.243816,9
137336,CC1C2CNC(=S)NN12,5.6656,92.04,-0.20076,0.00786,0.20862,0.147342,30.44,-758.216576,-758.208702,-758.207758,-758.249472,9
137337,CC1C2C=NNC(=S)N12,3.9622,92.93,-0.21932,-0.0636,0.15572,0.123144,30.144,-757.01918,-757.011081,-757.010136,-757.052678,9
137338,CC1C2CN(N)C(=S)N12,3.3052,90.88,-0.21165,-0.02201,0.18964,0.146778,32.639,-758.208569,-758.199722,-758.198778,-758.242411,9
137339,CC1C2CNNC(=S)N12,4.5135,92.91,-0.20585,-0.03789,0.16796,0.147408,31.914,-758.200778,-758.192306,-758.191362,-758.234568,9
137340,CC1C2CN(O)C(=S)N12,4.4881,87.65,-0.22099,-0.02409,0.1969,0.133523,31.775,-778.066761,-778.058218,-778.057274,-778.100323,9
137341,CC1C2CNS(=O)(=O)C12,-4.0061,77.04,-0.25767,0.05076,0.30843,0.144883,32.75,-799.153169,-799.144659,-799.143715,-799.186323,9
137342,CC1C2CNS(=O)(=O)N12,4.1951,73.38,-0.26604,0.05332,0.31936,0.133263,31.725,-815.196653,-815.188397,-815.187453,-815.229473,9
137343,CC1C2COC1S2(=O)=O,-4.5251,75.14,-0.25027,0.02953,0.2798,0.132612,31.228,-819.016002,-819.008019,-819.007074,-819.048341,9
137344,CC1C2CONC(=S)N12,4.2526,90.63,-0.21378,-0.04908,0.1647,0.134056,31.291,-778.057986,-778.049659,-778.048715,-778.091464,9
137345,CC1C2COS(=O)(=O)C12,-4.8807,73.14,-0.288,0.04656,0.33456,0.132746,31.422,-819.040513,-819.032299,-819.031355,-819.073421,9
137346,CC1C2COS(=O)(=O)N12,-5.1531,69.53,-0.28408,0.04223,0.32631,0.121083,30.474,-835.082603,-835.074654,-835.07371,-835.115104,9
137347,CC1C2CS(=O)(=O)C1N2,-3.6914,78.15,-0.24805,0.05532,0.30337,0.145181,31.884,-799.142887,-799.134837,-799.133893,-799.175336,9
137348,CC1C2CS(=O)(=O)C1O2,4.4333,74.66,-0.25955,0.04483,0.30438,0.132081,31.35,-819.017221,-819.009214,-819.00827,-819.049663,9
137349,CC1C2CS(=O)(=O)CC12,-4.8168,80.81,-0.27603,0.04897,0.325,0.156088,33.359,-783.109473,-783.100862,-783.099918,-783.143761,9
137350,CC1C2CS(=O)(=O)CN12,4.0248,77.88,-0.24774,0.04598,0.29372,0.143983,32.719,-799.142302,-799.133833,-799.132888,-799.175548,9
137351,CC1C2CS(=O)(=O)NC12,-5.3296,76.66,-0.26736,0.0542,0.32156,0.144985,32.573,-799.15764,-799.149294,-799.148349,-799.190817,9
137352,CC1C2CS(=O)(=O)NN12,-5.179,74.07,-0.24028,0.03608,0.27636,0.132109,32.205,-815.162622,-815.154317,-815.153373,-815.195812,9
137353,CC1C2CS(=O)(=O)OC12,-4.6551,73.37,-0.28485,0.04442,0.32927,0.132231,31.595,-819.041414,-819.033177,-819.032233,-819.074558,9
137354,CC1C2N1C=CS2(=O)=O,3.9787,77.64,-0.25866,-0.03152,0.22714,0.120152,31.225,-797.936423,-797.928246,-797.927302,-797.969277,9
137355,CC1C2N1CCS2(=O)=O,2.5682,78.78,-0.2541,0.03459,0.28869,0.143813,32.817,-799.142633,-799.134074,-799.13313,-799.175872,9
137356,CC1C2N1C=NS2(=O)=O,5.5787,73.1,-0.28447,-0.05167,0.2328,0.108862,29.983,-814.002479,-813.994508,-813.993564,-814.035197,9
137357,C=C1NC(=S)N2C(C)C12,4.4788,100.59,-0.21554,-0.04428,0.17126,0.134296,31.789,-740.993822,-740.985503,-740.984559,-741.027082,9
137358,CC1C2[C]([NH])NC(=S)N12,2.2428,93.75,-0.22559,-0.05719,0.1684,0.12341,30.421,-757.056708,-757.048641,-757.047697,-757.089837,9
137359,CC1C2C(=O)NC(=S)N12,2.4586,87.56,-0.23167,-0.06783,0.16384,0.11123,29.377,-776.957693,-776.949793,-776.948849,-776.990739,9
137360,CC1C2N1[N][CH]S2(=O)=O,-2.9261,74.45,-0.27096,-0.05885,0.21211,0.107627,30.641,-813.962423,-813.954299,-813.953355,-813.995277,9
137361,C=C1C2NC2CS1(=O)=O,-2.4459,78.63,-0.2611,-0.03743,0.22367,0.121434,30.552,-797.940576,-797.932772,-797.931827,-797.972936,9
137362,CC1C2NC2CS1(=O)=O,-2.4933,77.27,-0.26384,0.05142,0.31526,0.144715,32.522,-799.154273,-799.145885,-799.14494,-799.187205,9
137363,CC1C2NC(=S)NC12C,-5.7747,94.11,-0.20044,0.00668,0.20712,0.157494,35.095,-742.211443,-742.20208,-742.201136,-742.245689,9
137364,CC1C2NC(=S)N(C)C12,-5.2396,93.84,-0.20099,0.00774,0.20873,0.15802,33.901,-742.201916,-742.192685,-742.191741,-742.236387,9
137365,CC1C2NC(=S)N(N)C12,-4.3585,89.89,-0.20745,0.0028,0.21025,0.146964,33.574,-758.223269,-758.214116,-758.213172,-758.257726,9
137366,CC1C2NC(=S)N(O)C12,-4.7834,86.75,-0.21405,-0.00792,0.20613,0.133534,32.856,-778.078063,-778.069241,-778.068297,-778.111847,9
137367,CC1C2NC(=S)NOC12,5.1545,91.9,-0.21374,-0.01934,0.1944,0.13404,32.175,-778.011786,-778.003405,-778.002461,-778.045019,9
137368,CC1C2NCS(=O)(=O)C12,-3.6499,77.4,-0.23674,0.03493,0.27167,0.144866,32.816,-799.139072,-799.130428,-799.129483,-799.172976,9
137369,CC1C2NNC(=S)NC12,-5.5448,94.53,-0.20248,-0.00217,0.20031,0.147861,32.491,-758.158497,-758.150054,-758.149109,-758.191859,9
137370,CC1C2NNS(=O)(=O)C12,-3.7347,74.23,-0.25079,0.03332,0.28411,0.132835,32.262,-815.157108,-815.14885,-815.147906,-815.189823,9
137371,CC1C2NS(=O)(=O)NC12,4.7333,72.87,-0.25345,0.04859,0.30204,0.133379,31.983,-815.200457,-815.192173,-815.191228,-815.233698,9
137372,CC1C2NS(=O)(=O)OC12,-4.1557,69.62,-0.26416,0.03612,0.30028,0.120559,31.064,-835.080902,-835.072734,-835.07179,-835.114047,9
137373,C=C1C2OC2CS1(=O)=O,-3.4508,75.0,-0.28053,-0.044,0.23653,0.10813,30.091,-817.818057,-817.810166,-817.809222,-817.850957,9
137374,CC1C2OC2CS1(=O)=O,-3.3871,74.08,-0.28454,0.04356,0.3281,0.131636,31.949,-819.035462,-819.027038,-819.026094,-819.069229,9
137375,CC1C2OCS(=O)(=O)C12,-2.9551,74.64,-0.27574,0.0287,0.30444,0.131788,31.902,-819.01573,-819.007359,-819.006415,-819.048801,9
137376,CC1C2ONS(=O)(=O)C12,-3.244,71.05,-0.28673,0.01073,0.29746,0.11985,31.298,-835.018642,-835.010492,-835.009548,-835.051423,9
137377,CC1CC12CNC(=S)N2,5.3501,96.06,-0.19978,0.00513,0.20491,0.158341,34.024,-742.206763,-742.197767,-742.196822,-742.240951,9
137378,CC1CC1c1cccs1,0.4462,96.33,-0.21812,-0.00534,0.21278,0.15685,33.134,-708.892764,-708.884041,-708.883096,-708.928011,9
137379,CC1CC1c1ccns1,2.4623,92.6,-0.24304,-0.02571,0.21733,0.145385,31.926,-724.945486,-724.936973,-724.936029,-724.979976,9
137380,CC1CC1c1ccsc1,-0.8562,96.25,-0.22331,-0.00465,0.21866,0.156897,33.149,-708.892939,-708.884277,-708.883333,-708.927415,9
137381,CC1CC1c1ccsn1,0.1739,93.48,-0.23562,-0.0263,0.20932,0.145469,31.897,-724.949036,-724.940676,-724.939732,-724.982846,9
137382,CC1CC1c1cncs1,1.6767,91.74,-0.23698,-0.02218,0.2148,0.145444,31.933,-724.947697,-724.939153,-724.938209,-724.98257,9
137383,CC1CC1c1cnns1,4.4037,90.06,-0.25206,-0.05049,0.20157,0.133017,31.378,-740.973859,-740.965409,-740.964465,-741.008136,9
137384,CC1CC1c1cnsc1,-2.5961,91.68,-0.24036,-0.02641,0.21395,0.145263,31.909,-724.94417,-724.935651,-724.934707,-724.979229,9
137385,CC1CC1c1cnsn1,-2.4604,88.8,-0.24906,-0.04924,0.19982,0.13382,30.778,-740.999239,-740.990993,-740.990049,-741.033194,9
137386,CC1CC1c1cscn1,0.3061,92.47,-0.2321,-0.02142,0.21068,0.145362,32.008,-724.950098,-724.941627,-724.940682,-724.984529,9
137387,CC1CC1c1csnn1,2.3357,89.12,-0.2496,-0.05218,0.19742,0.132905,31.366,-740.974775,-740.966365,-740.965421,-741.009157,9
137388,CC1CC1c1nccs1,-0.0778,94.58,-0.22708,-0.0189,0.20818,0.145589,32.013,-724.954393,-724.945964,-724.94502,-724.988308,9
137389,CC1CC1c1ncns1,2.4138,89.85,-0.25415,-0.03839,0.21576,0.134231,30.697,-741.009965,-741.001743,-741.000799,-741.043699,9
137390,CC1CC1c1ncsn1,-0.3553,89.22,-0.24946,-0.04183,0.20763,0.133954,30.761,-741.008359,-741.00016,-740.999216,-741.042099,9
137391,CC1CC1c1nncs1,2.3333,89.42,-0.25597,-0.03529,0.22068,0.133244,31.211,-740.9821,-740.97373,-740.972786,-741.016263,9
137392,CC1CC1c1nnns1,4.7916,85.89,-0.27746,-0.06367,0.21379,0.12082,30.484,-757.014364,-757.006062,-757.005118,-757.048518,9
137393,CC1CC1c1nnsn1,1.2869,86.22,-0.26395,-0.07326,0.19069,0.121611,30.062,-757.033637,-757.025553,-757.024608,-757.06717,9
137394,CC1(CNC(N)=S)CC1,-3.1182,97.92,-0.19861,0.00349,0.2021,0.17986,38.775,-743.398274,-743.387789,-743.386845,-743.435283,9
137395,CC1CC1(C)NC(N)=S,2.6816,96.82,-0.19777,0.00141,0.19918,0.179077,39.615,-743.399152,-743.388552,-743.387608,-743.434883,9
137397,CC1(CS(C)(=O)=O)CC1,0.4277,86.23,-0.26316,0.05156,0.31472,0.175726,38.895,-784.300734,-784.290291,-784.289347,-784.33656,9
137398,CC1CC1(C)S(C)(=O)=O,3.0974,85.83,-0.27342,0.05723,0.33065,0.175392,39.737,-784.298543,-784.287774,-784.28683,-784.334397,9
137399,CC1CC1CS(C)(=O)=O,-1.947,86.17,-0.26856,0.06389,0.33245,0.175952,38.634,-784.299092,-784.288567,-784.287623,-784.335335,9
137400,CC1(CS(N)(=O)=O)CC1,-4.3926,81.33,-0.27499,0.04591,0.3209,0.165289,38.258,-800.354642,-800.34457,-800.343626,-800.38986,9
137401,CC1CC1(C)S(N)(=O)=O,1.242,81.77,-0.28287,0.05247,0.33534,0.165014,39.017,-800.357629,-800.347305,-800.346361,-800.392565,9
137402,CC1CC1CS(N)(=O)=O,-4.9312,81.96,-0.277,0.05158,0.32858,0.16545,37.984,-800.35407,-800.343851,-800.342907,-800.389856,9
137403,CC1(CS(=O)(=O)O)CC1,3.9467,77.53,-0.28251,0.0451,0.32761,0.152908,37.104,-820.243553,-820.233614,-820.23267,-820.278702,9
137404,CC1CC1(C)S(=O)(=O)O,-1.1969,77.84,-0.29513,0.04465,0.33978,0.152553,37.902,-820.246073,-820.235866,-820.234922,-820.281049,9
137405,CC1CC1CS(=O)(=O)O,-4.1592,77.81,-0.28803,0.04394,0.33197,0.153033,36.873,-820.242154,-820.232077,-820.231133,-820.277819,9
137406,CC1CC1N(C)C(N)=S,1.5634,96.59,-0.19448,0.00354,0.19802,0.179722,38.411,-743.385699,-743.375255,-743.374311,-743.421582,9
137407,CC1(NC(=S)NN)CC1,-1.5815,93.56,-0.20444,-0.00091,0.20353,0.168152,38.505,-759.412759,-759.402238,-759.401294,-759.448675,9
137408,CC1CC1NC(=S)NN,2.5544,94.74,-0.20435,-0.0015,0.20285,0.168632,38.028,-759.410853,-759.400289,-759.399345,-759.447336,9
137409,CC1(NC(=S)NO)CC1,3.06,90.95,-0.22283,-0.01242,0.21041,0.154422,37.744,-779.268768,-779.258554,-779.25761,-779.304362,9
137410,CC1CC1NC(=S)NO,3.955,92.07,-0.22447,-0.01516,0.20931,0.154904,37.21,-779.267183,-779.256942,-779.255997,-779.303348,9
137411,CC1(N(N)C(N)=S)CC1,-2.6298,92.99,-0.19119,0.01256,0.20375,0.168101,38.558,-759.416098,-759.405829,-759.404885,-759.451243,9
137412,CC1(NNC(N)=S)CC1,0.9718,95.06,-0.20978,-0.00611,0.20367,0.168253,38.171,-759.415291,-759.405149,-759.404205,-759.450929,9
137413,CC1(NC(N)=S)CC1N,0.123,92.56,-0.20521,-0.00447,0.20074,0.168432,39.105,-759.443011,-759.432628,-759.431684,-759.478212,9
137414,CC1CC1N(N)C(N)=S,1.9553,93.39,-0.19273,0.00969,0.20242,0.168343,38.188,-759.414346,-759.40395,-759.403006,-759.450202,9
137415,CC1CC1NNC(N)=S,0.787,94.41,-0.21103,-0.00656,0.20447,0.168669,37.855,-759.409342,-759.399147,-759.398203,-759.445348,9
137416,CC1(N(O)C(N)=S)CC1,1.4587,90.2,-0.20043,-0.00117,0.19926,0.154761,37.988,-779.274277,-779.264136,-779.263191,-779.309425,9
137417,CC1CC1N(O)C(N)=S,1.9764,91.24,-0.20043,-0.00619,0.19424,0.155174,37.502,-779.271632,-779.261497,-779.260553,-779.307129,9
137418,CC1(NS(C)(=O)=O)CC1,-2.2499,81.53,-0.26357,0.06682,0.33039,0.164484,38.326,-800.353049,-800.342821,-800.341877,-800.388574,9
137419,CC1CC1NS(C)(=O)=O,1.8972,82.46,-0.2648,0.06355,0.32835,0.164839,37.924,-800.35073,-800.3404,-800.339456,-800.386814,9
137420,CC1(NS(N)(=O)=O)CC1,-0.4911,77.62,-0.25791,0.0596,0.31751,0.154128,37.358,-816.405512,-816.39563,-816.394686,-816.440714,9
137421,CC1(S(N)(=O)=O)CC1N,-5.5999,77.93,-0.26406,0.05947,0.32353,0.154931,37.65,-816.404399,-816.394639,-816.393695,-816.438521,9
137422,CC1CC1(N)S(N)(=O)=O,2.6398,78.38,-0.25161,0.05825,0.30986,0.15405,38.512,-816.403407,-816.393203,-816.392258,-816.438187,9
137423,CC1CC1NS(N)(=O)=O,-4.4935,77.82,-0.263,0.05417,0.31717,0.154264,37.2,-816.403717,-816.393694,-816.39275,-816.439358,9
137424,CC1(S(=O)(=O)O)CC1N,-2.4288,74.34,-0.23445,0.03968,0.27413,0.14177,37.391,-836.28802,-836.278063,-836.277119,-836.322474,9
137425,CC1CC1(N)S(=O)(=O)O,4.797,74.36,-0.26479,0.04605,0.31084,0.141584,37.258,-836.292824,-836.28279,-836.281846,-836.327733,9
137426,CC1(ONC(N)=S)CC1,-1.5127,91.55,-0.20384,-0.0128,0.19104,0.154529,37.553,-779.265165,-779.255038,-779.254094,-779.301072,9
137427,CC1(NC(N)=S)CC1O,-3.046,89.51,-0.19676,0.00341,0.20017,0.155594,38.293,-779.323195,-779.312932,-779.311988,-779.358567,9
137428,CC1CC1ONC(N)=S,0.8363,92.1,-0.2061,-0.01239,0.19371,0.154934,37.183,-779.261205,-779.250957,-779.250013,-779.297899,9
137429,CC1(OS(C)(=O)=O)CC1,-0.7007,78.11,-0.27948,0.05602,0.3355,0.151756,37.264,-820.237494,-820.227376,-820.226432,-820.273399,9
137430,CC1(S(C)(=O)=O)CC1O,-2.1681,78.19,-0.27952,0.04738,0.3269,0.152542,37.687,-820.226009,-820.216098,-820.215154,-820.260266,9
137431,CC1CC1(O)S(C)(=O)=O,-1.2662,79.59,-0.26446,0.04301,0.30747,0.151493,38.547,-820.226222,-820.215689,-820.214745,-820.261794,9
137432,CC1CC1OS(C)(=O)=O,-0.5232,78.53,-0.26984,0.05975,0.32959,0.152368,36.726,-820.233793,-820.22368,-820.222736,-820.269699,9
137433,CC1(OS(N)(=O)=O)CC1,-0.0015,73.81,-0.27892,0.05013,0.32905,0.140945,36.83,-836.288637,-836.278697,-836.277752,-836.324208,9
137434,CC1(S(N)(=O)=O)CC1O,2.7538,74.55,-0.27114,0.0465,0.31764,0.141162,37.871,-836.281091,-836.270954,-836.27001,-836.315903,9
137435,CC1CC1(O)S(N)(=O)=O,2.0209,75.33,-0.27093,0.03426,0.30519,0.140745,38.14,-836.280549,-836.270272,-836.269328,-836.315672,9
137436,CC1CC1OS(N)(=O)=O,0.1535,74.13,-0.26851,0.04852,0.31703,0.141582,36.246,-836.28482,-836.274903,-836.273959,-836.320523,9
137437,C=CS(=O)(=O)C1CC1C,-0.0587,86.5,-0.27868,-0.03387,0.24481,0.153116,36.437,-783.082972,-783.073093,-783.072149,-783.118223,9
137438,C#CS(=O)(=O)C1CC1C,0.4086,83.18,-0.29127,-0.02214,0.26913,0.129415,35.533,-781.83804,-781.828315,-781.827371,-781.873177,9
137439,CC1CC1S(=O)(=O)C#N,4.3774,77.95,-0.31985,-0.04179,0.27806,0.118635,33.922,-797.936078,-797.926592,-797.925648,-797.971094,9
137440,CC1CC1S(=O)(=O)C=O,1.1573,78.0,-0.26634,-0.07149,0.19485,0.128487,35.072,-819.022468,-819.012468,-819.011524,-819.058456,9
137441,CC1CC1S(=O)(=O)CO,-1.7107,79.31,-0.27155,0.04785,0.3194,0.153243,36.822,-820.223107,-820.213037,-820.212093,-820.258674,9
137442,CC1CC1S(=O)(=O)NN,1.3009,78.87,-0.26508,0.0519,0.31698,0.15459,37.357,-816.367928,-816.357773,-816.356829,-816.403349,9
137443,CC1CC1S(=O)(=O)NO,-3.6959,75.76,-0.283,0.02601,0.30901,0.141412,36.449,-836.218522,-836.208662,-836.207718,-836.253342,9
137444,CC1CC2=C1N[SH]=C2[NH],2.6495,94.66,-0.20673,-0.02144,0.18529,0.133566,32.513,-740.959297,-740.950774,-740.94983,-740.992672,9
137445,C=C1CC2CC12.[O][S]=O,0.1123,84.17,-0.2342,-0.1178,0.1164,0.128153,34.189,-781.88263,-781.872103,-781.871159,-781.922881,9
137446,C=CC=C(C)C=S([O])[O],2.1436,99.53,-0.22209,-0.06901,0.15308,0.128932,35.419,-781.879959,-781.869886,-781.868942,-781.915882,9
137447,CC1CC2CC12.[O][S]=O,-2.0295,81.05,-0.24267,-0.12911,0.11356,0.151711,35.894,-783.09163,-783.080512,-783.079568,-783.133245,9
137448,C=C1CC2CC2S1(=O)=O,-4.4374,80.72,-0.27328,-0.02998,0.2433,0.1326,31.517,-781.896146,-781.888131,-781.887187,-781.928736,9
137449,CC1=CC2CC2S1(=O)=O,-2.857,80.68,-0.26038,-0.02217,0.23821,0.13209,32.161,-781.905519,-781.897117,-781.896173,-781.938527,9
137450,CC1CC2CC2S1(=O)=O,-2.3951,80.95,-0.27273,0.04732,0.32005,0.156101,33.469,-783.108901,-783.100337,-783.099393,-783.142053,9
137451,Cc1cc2c(s1)CC=C2,0.0815,97.44,-0.19688,-0.01592,0.18096,0.134343,30.703,-707.719657,-707.711685,-707.710741,-707.752438,9
137452,Cc1cc2c(s1)C=CC2,-0.1569,99.86,-0.19253,-0.02108,0.17145,0.134251,30.746,-707.721184,-707.713212,-707.712268,-707.753958,9
137453,Cc1cc2c(s1)CCC2,0.301,98.75,-0.20516,0.00131,0.20647,0.158412,32.15,-708.92547,-708.917014,-708.91607,-708.958893,9
137454,CC1Cc2cc(Cl)cn21,4.1859,89.45,-0.20439,0.0372,0.24159,0.134945,30.604,-786.342386,-786.334231,-786.333287,-786.375955,9
137455,CC1Cc2c(Cl)ccn21,-3.9232,88.57,-0.20482,0.03915,0.24397,0.134963,30.561,-786.341485,-786.333314,-786.33237,-786.37521,9
137456,CC1Cc2c(Cl)cnn21,-2.9209,84.22,-0.23142,0.01974,0.25116,0.123741,29.176,-802.38005,-802.37211,-802.371165,-802.413558,9
137457,Cc1cc2c(s1)NCC2,-0.8779,96.36,-0.1753,0.01198,0.18728,0.147071,31.702,-724.961735,-724.953393,-724.952449,-724.994913,9
137458,Cc1cc2cc[nH]c2s1,-0.8129,93.76,-0.19208,0.01657,0.20865,0.123655,30.496,-723.783692,-723.775779,-723.774835,-723.816231,9
137459,Cc1cc2ccoc2s1,-0.3578,88.84,-0.20686,0.00314,0.21,0.111246,28.848,-743.649369,-743.641811,-743.640867,-743.681725,9
137460,Cc1cc2c(s1)OCC2,0.5324,91.41,-0.18677,0.00931,0.19608,0.134241,30.848,-744.837026,-744.828687,-744.827743,-744.870533,9
137461,CC1C[C]2[CH]C(=O)SN21,5.4708,89.31,-0.21772,-0.03039,0.18733,0.121499,30.952,-760.877902,-760.869681,-760.868737,-760.911089,9
137462,C=C1Cc2ccsc2C1,-0.3251,95.86,-0.21673,-0.00755,0.20918,0.134755,30.013,-707.712093,-707.704436,-707.703492,-707.745384,9
137463,CC1=Cc2ccsc2C1,-1.0307,97.53,-0.19651,-0.01565,0.18086,0.134426,30.608,-707.721136,-707.713306,-707.712362,-707.753601,9
137464,CC1Cc2ccsc2C1,-0.8607,95.82,-0.2143,-0.00116,0.21314,0.158796,31.588,-708.920881,-708.912909,-708.911964,-708.9537,9
137465,CC1Cc2ccsc2N1,1.606,93.4,-0.18034,0.01102,0.19136,0.147207,31.397,-724.960829,-724.952899,-724.951955,-724.99353,9
137466,Cc1cc2ccsc2[nH]1,1.6418,93.94,-0.19154,0.01638,0.20792,0.123536,30.505,-723.785496,-723.777597,-723.776653,-723.818059,9
137467,Cc1cc2ccsc2o1,0.848,89.32,-0.20546,0.00363,0.20909,0.11113,28.855,-743.653839,-743.646327,-743.645383,-743.686135,9
137468,C=C1Cc2ccsc2O1,0.0172,89.84,-0.19833,-0.00351,0.19482,0.110756,28.749,-743.631358,-743.624061,-743.623117,-743.663497,9
137469,CC1Cc2ccsc2O1,1.3149,89.43,-0.19242,0.00823,0.20065,0.134374,30.565,-744.838812,-744.830892,-744.829948,-744.871933,9
137470,Cc1cc2ccsc2s1,-0.7027,104.45,-0.21295,-0.01277,0.20018,0.108216,30.566,-1066.642926,-1066.634896,-1066.633952,-1066.67611,9
137471,Cc1scc2c1CC2C,0.9018,99.66,-0.21653,-0.00573,0.2108,0.156201,34.014,-708.881765,-708.872701,-708.871757,-708.915977,9
137472,Cc1cc2ccsn2c1,0.8326,95.96,-0.18372,-0.01501,0.16871,0.122443,28.196,-723.764142,-723.757068,-723.756124,-723.795868,9
137473,Cc1cc2ccsn2n1,1.5756,90.62,-0.20958,-0.02505,0.18453,0.111126,26.713,-739.808829,-739.802045,-739.801101,-739.840351,9
137474,Cc1snc2c1CC2C,0.2475,95.19,-0.23956,-0.02607,0.21349,0.144523,32.949,-724.933863,-724.924861,-724.923917,-724.968794,9
137475,C=C1CC2CN2C(=S)N1,-4.6975,100.02,-0.20678,-0.03772,0.16906,0.135977,30.446,-740.988368,-740.980587,-740.979643,-741.021107,9
137476,CC1=CC2CN2C(=S)N1,-5.1608,96.8,-0.21033,-0.04435,0.16598,0.135136,31.183,-740.991695,-740.983476,-740.982532,-741.025067,9
137477,CC1CC2CN2C(=S)N1,-6.0521,96.29,-0.19963,-0.0274,0.17223,0.15923,32.3,-742.185327,-742.17689,-742.175946,-742.21898,9
137478,C=C1CC2CN2S1(=O)=O,-4.1178,77.14,-0.2813,-0.0356,0.2457,0.121034,30.513,-797.939435,-797.931622,-797.930678,-797.971803,9
137479,CC1=CC2CN2S1(=O)=O,-1.4713,77.01,-0.26539,-0.03126,0.23413,0.120504,31.15,-797.948729,-797.940545,-797.9396,-797.9815,9
137480,CC1CC2CN2S1(=O)=O,-1.1951,77.45,-0.2667,0.04342,0.31012,0.144492,32.533,-799.151404,-799.143026,-799.142081,-799.184366,9
137481,Cc1cc2c(s1)CNC2,0.7857,94.38,-0.20994,-0.0028,0.20714,0.147227,31.486,-724.958681,-724.950257,-724.949313,-724.992207,9
137482,CC1(C)C2CNC(=S)N21,3.9832,94.44,-0.20306,-0.02015,0.18291,0.157371,33.979,-742.19339,-742.18438,-742.183436,-742.227211,9
137483,CC1CC2CNC(=S)N12,5.2575,93.9,-0.19689,-0.00378,0.19311,0.159447,31.935,-742.198944,-742.190444,-742.1895,-742.233046,9
137484,CC1CC2=CNSC2=N1,-1.1118,93.61,-0.19691,-0.0173,0.17961,0.134794,30.881,-740.995322,-740.987312,-740.986368,-741.028445,9
137485,Cc1cc2cnoc2s1,-3.3013,85.03,-0.23036,-0.01332,0.21704,0.099306,27.814,-759.673015,-759.665635,-759.664691,-759.705242,9
137486,C=C1Cc2cnsc2C1,-2.7651,90.91,-0.24004,-0.02753,0.21251,0.123273,28.776,-723.762255,-723.754787,-723.753843,-723.795615,9
137487,CC1=Cc2cnsc2C1,-3.4371,92.76,-0.21387,-0.03108,0.18279,0.122984,29.334,-723.771626,-723.76401,-723.763066,-723.803962,9
137488,CC1Cc2cnsc2C1,3.3128,91.68,-0.24034,-0.02194,0.2184,0.147162,30.527,-724.972269,-724.964413,-724.963469,-725.005033,9
137489,Cc1cc2cnsc2[nH]1,-4.1477,89.27,-0.2077,-0.00398,0.20372,0.112234,29.081,-739.837007,-739.829398,-739.828454,-739.869345,9
137490,Cc1cc2cnsc2o1,3.3183,84.79,-0.22357,-0.01687,0.2067,0.099681,27.541,-759.703578,-759.696304,-759.69536,-759.735705,9
137491,C=C1Cc2cnsc2O1,2.5686,85.46,-0.2223,-0.02198,0.20032,0.099433,27.342,-759.682618,-759.675569,-759.674625,-759.714611,9
137492,CC1Cc2cnsc2O1,3.8181,84.91,-0.22061,-0.01033,0.21028,0.123057,29.163,-760.89124,-760.883556,-760.882612,-760.924334,9
137493,Cc1cc2cnsc2s1,-3.2033,99.87,-0.22673,-0.02894,0.19779,0.0967,29.325,-1082.693249,-1082.685436,-1082.684492,-1082.726284,9
137494,CC1Cc2c1csc2N,0.5699,96.53,-0.1877,0.00745,0.19515,0.145332,33.975,-724.925703,-724.916811,-724.915867,-724.959333,9
137495,Cc1cc2c(s1)COC2,1.7479,90.95,-0.2147,-0.0087,0.206,0.134087,30.619,-744.83742,-744.829009,-744.828065,-744.871262,9
137496,CC1Cc2c1csc2O,0.1259,91.77,-0.20199,0.00283,0.20482,0.132616,33.017,-744.801351,-744.792486,-744.791542,-744.835348,9
137497,CC1Cc2c1nsc2O,-0.3722,87.4,-0.23344,-0.01599,0.21745,0.121528,31.591,-760.854926,-760.846522,-760.845578,-760.888135,9
137498,C=C1Cc2cscc2C1,-0.8117,96.43,-0.22698,-0.01571,0.21127,0.134526,28.145,-707.7133,-707.706559,-707.705615,-707.744549,9
137499,CC1=Cc2cscc2C1,1.7884,100.65,-0.203,-0.01297,0.19003,0.134519,30.597,-707.725651,-707.717902,-707.716958,-707.758,9
137500,CC1Cc2cscc2C1,-1.4319,97.34,-0.22407,-0.00392,0.22015,0.158441,31.886,-708.923681,-708.915682,-708.914738,-708.95639,9
137501,Cc1cc2cscc2[nH]1,-2.585,96.69,-0.18138,-0.00998,0.1714,0.122927,30.934,-723.784187,-723.776173,-723.775229,-723.816846,9
137502,CC1Cc2cscc2N1,2.294,93.93,-0.18805,0.0039,0.19195,0.147226,31.497,-724.967131,-724.959259,-724.958315,-724.999714,9
137503,C=C1Cc2cscc2O1,-0.3578,90.93,-0.20785,-0.01212,0.19573,0.110874,28.693,-743.640006,-743.632792,-743.631848,-743.672089,9
137504,Cc1cc2cscc2o1,-1.5919,91.96,-0.2033,-0.02076,0.18254,0.111002,28.948,-743.656509,-743.649108,-743.648163,-743.688575,9
137505,CC1Cc2cscc2O1,1.7278,90.28,-0.20548,-0.00258,0.2029,0.134477,30.486,-744.846443,-744.838658,-744.837714,-744.879188,9
137506,Cc1scc2c1C(C)C2,-1.2532,99.28,-0.21654,-0.00576,0.21078,0.156195,34.009,-708.881605,-708.872535,-708.871591,-708.915882,9
137507,CC1Cc2csc(N)c21,-0.9679,96.22,-0.18774,0.00757,0.19531,0.145273,34.01,-724.925588,-724.916676,-724.915732,-724.959271,9
137508,CC1CC2=C[SH]=C([NH])N21,-2.1705,92.4,-0.18772,0.01019,0.19791,0.133754,32.033,-740.988731,-740.98027,-740.979326,-741.022419,9
137509,CC1Cc2csc(O)c21,-0.0519,91.63,-0.202,0.00313,0.20513,0.132537,33.044,-744.801487,-744.792583,-744.791638,-744.835713,9
137510,CC1Cc2csc(=O)n21,-3.6773,87.1,-0.20732,0.00431,0.21163,0.121994,30.712,-760.895544,-760.887342,-760.886397,-760.928939,9
137511,C=C1Cc2csnc2C1,1.4474,92.11,-0.23775,-0.03363,0.20412,0.122898,26.991,-723.766174,-723.759633,-723.758689,-723.797286,9
137512,CC1=Cc2csnc2C1,-2.5742,95.74,-0.21388,-0.02896,0.18492,0.122461,27.627,-723.775487,-723.768545,-723.767601,-723.807132,9
137513,CC1Cc2csnc2C1,-2.0539,92.97,-0.23841,-0.02452,0.21389,0.146812,30.749,-724.97654,-724.968728,-724.967784,-725.009153,9
137514,Cc1cc2csnc2[nH]1,3.117,92.04,-0.20305,-0.02726,0.17579,0.111817,29.327,-739.841619,-739.834036,-739.833092,-739.873826,9
137515,CC1Cc2csnc2N1,2.9221,90.73,-0.2028,-0.01178,0.19102,0.13567,30.373,-741.026394,-741.018674,-741.01773,-741.058848,9
137516,C=C1Cc2csnc2O1,-1.0203,86.47,-0.2225,-0.03081,0.19169,0.099461,27.351,-759.695688,-759.688711,-759.687767,-759.72759,9
137517,Cc1cc2csnc2o1,2.0867,87.4,-0.22288,-0.03871,0.18417,0.099568,27.588,-759.712058,-759.704901,-759.703957,-759.743958,9
137518,CC1Cc2csnc2O1,2.3345,85.76,-0.2225,-0.02125,0.20125,0.123125,29.14,-760.903276,-760.895707,-760.894763,-760.935996,9
137519,[CH2]C(=C[NH])CC=S([O])[O],-2.72,84.59,-0.26196,-0.06007,0.20189,0.118786,33.393,-797.925861,-797.91642,-797.915476,-797.961353,9
137520,CC1=CC2NC12.[O][S]=O,-4.6157,84.41,-0.23375,-0.06761,0.16614,0.116949,33.644,-797.913606,-797.903511,-797.902567,-797.951455,9
137521,CC1CC2NC12.[O][S]=O,3.911,85.57,-0.24903,-0.072,0.17703,0.141516,34.657,-799.139901,-799.129729,-799.128785,-799.177423,9
137522,C=C1CC2NC2S1(=O)=O,4.9175,77.65,-0.26203,-0.02741,0.23462,0.120985,30.81,-797.933817,-797.925907,-797.924962,-797.966344,9
137523,CC1=CC2NC2S1(=O)=O,-3.1606,77.51,-0.26061,-0.02978,0.23083,0.120399,31.471,-797.938975,-797.930679,-797.929735,-797.971903,9
137524,CC1CC2NC2S1(=O)=O,-5.0503,77.52,-0.25808,0.04414,0.30222,0.144642,32.718,-799.148577,-799.140167,-799.139223,-799.181454,9
137525,Cc1cc2c(s1)CCN2,1.048,95.49,-0.16046,0.00744,0.1679,0.145492,28.892,-724.958931,-724.951233,-724.950289,-724.991969,9
137526,C[C]1C=C2[N]CCN2S1,1.9538,93.46,-0.19048,-0.02472,0.16576,0.134721,30.552,-741.001116,-740.993014,-740.99207,-741.034109,9
137527,Cc1cc2ncnn2s1,4.0296,85.45,-0.23603,-0.03575,0.20028,0.100287,27.191,-755.870327,-755.863004,-755.86206,-755.902611,9
137528,CC1C[C]2N=C([NH])SN21,5.0309,90.38,-0.21808,-0.03621,0.18187,0.121907,30.908,-757.036439,-757.028244,-757.027299,-757.069567,9
137529,Cc1cc2ncoc2s1,1.2102,84.41,-0.21959,-0.00676,0.21283,0.099784,27.624,-759.70701,-759.699621,-759.698676,-759.739329,9
137530,CC1C[C]2[N]C(=O)SN21,6.4736,84.71,-0.23303,-0.04012,0.19291,0.109985,29.888,-776.944412,-776.936287,-776.935343,-776.977668,9
137531,C=C1Cc2ncsc2C1,0.5403,91.74,-0.22841,-0.02442,0.20399,0.123267,28.885,-723.767839,-723.760385,-723.759441,-723.800762,9
137532,CC1=Cc2ncsc2C1,1.2958,93.28,-0.20542,-0.02736,0.17806,0.122887,29.49,-723.776554,-723.768896,-723.767952,-723.808933,9
137533,CC1Cc2ncsc2C1,1.1202,92.41,-0.22651,-0.01905,0.20746,0.14712,30.649,-724.97757,-724.969693,-724.968749,-725.010355,9
137534,CC1Cc2ncsc2N1,1.8501,89.8,-0.19222,-0.00819,0.18403,0.135609,30.312,-741.015821,-741.008061,-741.007117,-741.048471,9
137535,Cc1cc2ncsc2[nH]1,1.9378,90.23,-0.19969,-0.00486,0.19483,0.111973,29.369,-739.839982,-739.832268,-739.831324,-739.872455,9
137536,Cc1cc2ncsc2o1,1.2065,85.57,-0.21447,-0.01773,0.19674,0.099531,27.74,-759.706569,-759.699236,-759.698292,-759.738775,9
137537,C=C1Cc2ncsc2O1,0.3852,86.06,-0.20994,-0.0223,0.18764,0.099135,27.653,-759.684104,-759.676996,-759.676052,-759.716116,9
137538,CC1Cc2ncsc2O1,1.6463,85.74,-0.20519,-0.01169,0.1935,0.122777,29.471,-760.892598,-760.884855,-760.883911,-760.925729,9
137539,Cc1cc2ncsc2s1,0.977,100.4,-0.22134,-0.02662,0.19472,0.09663,29.448,-1082.698221,-1082.690363,-1082.689419,-1082.731341,9
137540,Cc1cc2ncsn2c1,-0.5306,92.62,-0.20027,-0.03161,0.16866,0.111011,29.017,-739.820264,-739.81261,-739.811665,-739.852926,9
137541,Cc1cc2ncsn2n1,1.1864,86.83,-0.22863,-0.04601,0.18262,0.099504,25.562,-755.862266,-755.85567,-755.854726,-755.893685,9
137542,CC1(C)C2NC(=S)NC21,5.6246,94.35,-0.20199,0.00465,0.20664,0.157616,34.911,-742.208215,-742.199004,-742.19806,-742.242178,9
137543,CC1CC2NC(=S)NC12,-5.4861,94.09,-0.19986,0.00543,0.20529,0.159526,32.639,-742.214333,-742.205854,-742.20491,-742.248052,9
137544,Cc1cc2[nH]ccc2s1,-0.8323,95.07,-0.18737,0.00482,0.19219,0.123736,30.421,-723.788199,-723.780316,-723.779372,-723.820776,9
137545,Cc1cc2[nH]cnc2s1,-0.0992,90.05,-0.20199,-0.00543,0.19656,0.112402,28.96,-739.844504,-739.836895,-739.835951,-739.876909,9
137546,Cc1cc2[nH]nnc2s1,3.1267,85.79,-0.23162,-0.03146,0.20016,0.100268,27.921,-755.859993,-755.852575,-755.85163,-755.892288,9
137547,CC1CC2=C1C([NH])=[SH]N2,-0.6762,94.56,-0.19207,-0.02153,0.17054,0.132525,31.482,-740.958083,-740.949739,-740.948795,-740.991376,9
137548,Cc1cc2nncn2s1,-5.503,85.85,-0.22813,-0.04,0.18813,0.099691,27.604,-755.859027,-755.85164,-755.850696,-755.891317,9
137549,Cc1cc2nn[nH]c2s1,2.9154,85.25,-0.22836,-0.01346,0.2149,0.100199,28.03,-755.857413,-755.849965,-755.849021,-755.889672,9
137550,CC1=[SH]C(=O)C([N][N])=C1,-2.0795,92.29,-0.21431,-0.08141,0.1329,0.085113,30.194,-775.745785,-775.737338,-775.736394,-775.779418,9
137551,C=C1Cc2nnsc2C1,-3.2529,88.0,-0.24956,-0.05397,0.19559,0.110742,28.36,-739.792211,-739.784766,-739.783822,-739.825283,9
137552,CC1=Cc2nnsc2C1,3.9888,89.81,-0.22449,-0.0521,0.17239,0.110415,28.94,-739.801644,-739.79402,-739.793075,-739.833996,9
137553,CC1Cc2nnsc2C1,3.7967,88.76,-0.25074,-0.04902,0.20172,0.134617,30.127,-741.002514,-740.994656,-740.993712,-741.035286,9
137554,CC1Cc2nnsc2N1,4.7993,87.35,-0.21426,-0.0325,0.18176,0.123055,30.046,-757.045416,-757.037549,-757.036605,-757.07814,9
137555,Cc1cc2nnsc2[nH]1,-4.7845,87.6,-0.21686,-0.03553,0.18133,0.099572,28.819,-755.866999,-755.859301,-755.858357,-755.899439,9
137556,Cc1cc2nnsc2o1,4.0057,82.87,-0.23338,-0.04901,0.18437,0.08693,27.312,-775.730872,-775.723509,-775.722565,-775.763091,9
137557,C=C1Cc2nnsc2O1,-3.3441,83.62,-0.2343,-0.05069,0.18361,0.08666,27.116,-775.710183,-775.703053,-775.702109,-775.742238,9
137558,CC1Cc2nnsc2O1,4.4864,83.01,-0.23284,-0.03996,0.19288,0.110363,28.924,-776.919963,-776.9122,-776.911256,-776.95316,9
137559,CC1=Cc2nscc2C1,-2.6463,95.89,-0.21948,-0.03091,0.18857,0.122981,29.392,-723.778433,-723.770889,-723.769945,-723.810657,9
137560,Cc1cc2nscc2[nH]1,3.467,92.27,-0.20573,-0.0286,0.17713,0.111486,29.565,-739.836594,-739.828845,-739.827901,-739.869068,9
137561,CC1Cc2nscc2N1,-2.884,90.85,-0.20071,-0.01659,0.18412,0.135414,30.488,-741.019853,-741.012129,-741.011185,-741.052295,9
137562,C=C1Cc2nscc2O1,-1.2081,86.68,-0.2192,-0.03385,0.18535,0.099109,27.598,-759.689524,-759.682506,-759.681561,-759.721453,9
137563,Cc1cc2nscc2o1,2.5144,87.63,-0.22694,-0.04032,0.18662,0.099445,27.667,-759.707047,-759.699865,-759.69892,-759.738998,9
137564,CC1Cc2nscc2O1,2.4934,86.12,-0.21831,-0.0244,0.19391,0.12274,29.403,-760.897019,-760.889412,-760.888467,-760.929715,9
137565,Cc1snc2c1C(C)C2,-1.7872,94.72,-0.23982,-0.02618,0.21364,0.144537,32.941,-724.933606,-724.924656,-724.923712,-724.968222,9
137566,CC1CC2=N[SH]=C([NH])N21,-3.3165,87.52,-0.21223,-0.00636,0.20587,0.122424,30.752,-757.047201,-757.038973,-757.038029,-757.080681,9
137567,CC1Cc2nsc(O)c21,-0.7017,87.19,-0.2337,-0.016,0.2177,0.121468,31.617,-760.854949,-760.846565,-760.845621,-760.888123,9
137568,CC1Cc2nsc(=O)n21,-4.7964,82.23,-0.23413,-0.01263,0.2215,0.110456,29.571,-776.951839,-776.943843,-776.942899,-776.985027,9
137569,C=C1Cc2nsnc2C1,-2.3374,87.73,-0.24825,-0.05552,0.19273,0.111254,27.907,-739.819585,-739.81231,-739.811366,-739.853211,9
137570,CC1=Cc2nsnc2C1,3.6166,91.58,-0.22982,-0.0499,0.17992,0.111275,28.369,-739.831619,-739.824244,-739.8233,-739.863723,9
137571,CC1Cc2nsnc2C1,-2.9245,88.56,-0.2499,-0.048,0.2019,0.135159,29.685,-741.030122,-741.022484,-741.02154,-741.06264,9
137572,CC1Cc2nsnc2N1,4.0896,85.69,-0.2122,-0.0351,0.1771,0.12396,29.38,-757.0784,-757.070851,-757.069906,-757.110837,9
137573,C=C1Cc2nsnc2O1,-2.1699,82.28,-0.23386,-0.05537,0.17849,0.087643,26.377,-775.745642,-775.738831,-775.737887,-775.777409,9
137574,Cc1cc2nsnc2o1,-3.2947,83.26,-0.2402,-0.06157,0.17863,0.087937,26.452,-775.762737,-775.755767,-775.754823,-775.794532,9
137575,CC1Cc2nsnc2O1,3.387,81.57,-0.23352,-0.0457,0.18782,0.11132,28.177,-776.954562,-776.947146,-776.946202,-776.98727,9
137576,C=C1CC2OC12.[O][S]=O,2.1536,79.31,-0.26453,-0.09489,0.16964,0.104633,32.427,-817.807874,-817.798131,-817.797187,-817.845199,9
137577,CC1=COS(=O)(=O)C=C1,5.0118,76.23,-0.24728,-0.06555,0.18173,0.108148,31.138,-817.856417,-817.84816,-817.847215,-817.889496,9
137578,CC1CC2OC12.[O][S]=O,2.5158,78.29,-0.27374,-0.09102,0.18272,0.128373,34.119,-819.022753,-819.012562,-819.011618,-819.060273,9
137579,C=C1CC2OC2S1(=O)=O,3.713,73.77,-0.27799,-0.03646,0.24153,0.108262,30.005,-817.814783,-817.806956,-817.806012,-817.847312,9
137580,CC1=CC2OC2S1(=O)=O,-1.291,73.5,-0.27616,-0.04611,0.23005,0.107609,30.757,-817.819006,-817.810773,-817.809829,-817.851948,9
137581,CC1CC2OC2S1(=O)=O,-4.1467,73.7,-0.27151,0.04864,0.32015,0.131818,31.955,-819.030356,-819.022009,-819.021065,-819.063271,9
137582,Cc1cc2occc2s1,0.2762,90.39,-0.2022,-0.01154,0.19066,0.111302,28.82,-743.655174,-743.647608,-743.646664,-743.68765,9
137583,Cc1cc2c(s1)CCO2,0.2278,91.02,-0.19139,-0.00277,0.18862,0.134359,30.755,-744.840487,-744.832144,-744.8312,-744.874123,9
137584,Cc1cc2ocnc2s1,-1.2397,85.5,-0.2176,-0.02383,0.19377,0.099843,27.556,-759.711533,-759.704165,-759.70322,-759.743895,9
137585,Cc1cc2c(s1)OCO2,0.2882,83.51,-0.18015,-0.00019,0.17996,0.109499,27.703,-780.746891,-780.739318,-780.738374,-780.779748,9
137586,Cc1cc2oncc2s1,-3.414,85.76,-0.23357,-0.03721,0.19636,0.099407,27.731,-759.677522,-759.670118,-759.669174,-759.709958,9
137587,Cc1cc2onnc2s1,-4.6867,82.59,-0.24591,-0.05907,0.18684,0.086497,27.565,-775.716519,-775.709064,-775.708119,-775.748976,9
137588,CC1=Cc2sccc2C1,-1.2989,99.69,-0.19173,-0.0199,0.17183,0.133949,28.797,-707.720833,-707.713635,-707.712691,-707.752668,9
137589,CC1Cc2sccc2N1,-1.373,92.74,-0.18339,0.00083,0.18422,0.147426,31.19,-724.961965,-724.954088,-724.953144,-724.994607,9
137590,Cc1cc2sccc2[nH]1,2.0644,95.4,-0.18698,0.00392,0.1909,0.123621,30.414,-723.790043,-723.782194,-723.781249,-723.822575,9
137591,Cc1cc2sccc2o1,0.9473,90.9,-0.20112,-0.01099,0.19013,0.111234,28.795,-743.65964,-743.652168,-743.651224,-743.69188,9
137592,C=C1Cc2sccc2O1,-0.4332,89.27,-0.20086,-0.01657,0.18429,0.110965,28.584,-743.635174,-743.62791,-743.626966,-743.667311,9
137593,CC1Cc2sccc2O1,-0.8982,89.14,-0.19682,-0.00455,0.19227,0.134529,30.397,-744.841839,-744.83396,-744.833015,-744.874873,9
137594,Cc1cc2sccc2s1,-0.5695,106.11,-0.20831,-0.02276,0.18555,0.108206,30.605,-1066.646507,-1066.638471,-1066.637527,-1066.679746,9
137595,Cc1cc2sccn2c1,-0.4092,94.62,-0.18608,0.00064,0.18672,0.122862,28.117,-723.776098,-723.769079,-723.768134,-723.807739,9
137596,Cc1cc2sccn2n1,1.1766,90.39,-0.20896,-0.00958,0.19938,0.111754,28.606,-739.823826,-739.816317,-739.815373,-739.856358,9
137597,CC1=Cc2scnc2C1,1.5587,95.36,-0.20468,-0.03247,0.17221,0.122761,29.577,-723.777866,-723.770223,-723.769279,-723.810184,9
137598,CC1Cc2scnc2N1,-1.517,88.66,-0.19109,-0.01803,0.17306,0.135957,30.034,-741.019819,-741.012119,-741.011175,-741.05237,9
137599,Cc1cc2scnc2[nH]1,-2.1963,91.31,-0.19903,-0.01425,0.18478,0.11222,29.134,-739.848025,-739.840415,-739.839471,-739.880399,9
137600,Cc1cc2scnc2o1,1.0375,86.81,-0.214,-0.0291,0.1849,0.099765,27.57,-759.715824,-759.708559,-759.707615,-759.747937,9
137601,C=C1Cc2scnc2O1,0.3182,85.04,-0.21004,-0.03541,0.17463,0.099524,27.345,-759.691024,-759.683963,-759.683019,-759.723034,9
137602,CC1Cc2scnc2O1,-0.9852,84.94,-0.20672,-0.02455,0.18217,0.123091,29.169,-760.898619,-760.890923,-760.889979,-760.931655,9
137603,Cc1cc2scnc2s1,0.9183,101.71,-0.22141,-0.03655,0.18486,0.096607,29.451,-1082.700441,-1082.692598,-1082.691654,-1082.733563,9
137604,Cc1cc2scnn2c1,-0.3984,90.87,-0.20032,-0.02332,0.177,0.111199,26.901,-739.812103,-739.805289,-739.804345,-739.843627,9
137605,Cc1cc2scnn2n1,1.2598,86.6,-0.23065,-0.03436,0.19629,0.099811,25.459,-755.856616,-755.850087,-755.849143,-755.887935,9
137606,CC1=Cc2sncc2C1,-3.8871,94.62,-0.21893,-0.039,0.17993,0.122996,29.319,-723.773826,-723.766229,-723.765285,-723.806137,9
137607,CC1Cc2sncc2N1,-3.7043,88.06,-0.20014,-0.02038,0.17976,0.135938,29.95,-741.011572,-741.003903,-741.002959,-741.044103,9
137608,Cc1cc2sncc2o1,-3.5268,86.06,-0.22831,-0.03267,0.19564,0.099772,27.48,-759.708351,-759.701102,-759.700158,-759.740471,9
137609,C=C1Cc2sncc2O1,1.9821,84.74,-0.21739,-0.03738,0.18001,0.099423,27.337,-759.683144,-759.676096,-759.675152,-759.715155,9
137610,CC1Cc2sncc2O1,-3.2588,84.61,-0.21628,-0.02636,0.18992,0.123024,29.146,-760.890449,-760.882789,-760.881845,-760.923359,9
137611,Cc1cc2sncc2s1,3.2574,101.01,-0.23222,-0.04272,0.1895,0.096697,29.342,-1082.695868,-1082.68803,-1082.687086,-1082.729037,9
137612,Cc1cc2sncn2c1,-2.1235,90.03,-0.19919,-0.0198,0.17939,0.111367,26.84,-739.828942,-739.82213,-739.821186,-739.860466,9
137613,Cc1cc2sncn2n1,-1.3455,85.91,-0.22583,-0.03043,0.1954,0.100215,27.349,-755.875556,-755.868264,-755.867319,-755.907905,9
137614,CC1=Cc2snnc2C1,4.5662,91.98,-0.23078,-0.05854,0.17224,0.110396,28.952,-739.804078,-739.796471,-739.795527,-739.836394,9
137615,CC1Cc2snnc2N1,-4.1273,84.98,-0.21065,-0.04807,0.16258,0.123482,29.438,-757.043371,-757.035739,-757.034795,-757.075872,9
137616,Cc1cc2snnc2[nH]1,-5.1789,88.0,-0.22619,-0.04385,0.18234,0.099803,28.488,-755.872278,-755.864722,-755.863778,-755.904649,9
137617,Cc1cc2snnc2o1,-3.9806,83.66,-0.24198,-0.05939,0.18259,0.087273,26.955,-775.738425,-775.73121,-775.730266,-775.770521,9
137618,C=C1Cc2snnc2O1,2.4052,81.6,-0.22899,-0.06536,0.16363,0.086971,26.748,-775.712389,-775.705394,-775.70445,-775.744359,9
137619,CC1Cc2snnc2O1,-3.6197,81.2,-0.22814,-0.05507,0.17307,0.110579,26.533,-776.920664,-776.913906,-776.912962,-776.952111,9
137620,CC1(C)CC1NC(N)=S,-2.6365,98.1,-0.19791,0.00086,0.19877,0.179015,39.581,-743.398928,-743.388287,-743.387343,-743.435168,9
137621,CC1(NC(N)=S)CCC1,-1.7461,96.41,-0.1982,0.00336,0.20156,0.180309,38.073,-743.399229,-743.389251,-743.388307,-743.434217,9
137622,CC1C(C)C1NC(N)=S,-2.8538,96.99,-0.19877,0.00071,0.19948,0.179464,39.264,-743.395776,-743.385001,-743.384056,-743.432357,9
137623,CC1CC(NC(N)=S)C1,2.3087,99.21,-0.19929,0.00306,0.20235,0.18049,37.681,-743.402927,-743.392768,-743.391824,-743.439678,9
137624,CC1CCC1NC(N)=S,-2.2494,97.15,-0.1993,0.00243,0.20173,0.180412,37.778,-743.39925,-743.389014,-743.38807,-743.435639,9
137625,CC1(C)CC1S(C)(=O)=O,3.42,86.27,-0.27595,0.05718,0.33313,0.175567,39.385,-784.304135,-784.293641,-784.292697,-784.339318,9
137626,CC1(S(C)(=O)=O)CCC1,1.6074,84.89,-0.27185,0.06259,0.33444,0.176389,38.205,-784.304292,-784.294065,-784.293121,-784.339496,9
137627,CC1C(C)C1S(C)(=O)=O,2.7188,86.88,-0.2733,0.06282,0.33612,0.175496,39.356,-784.305363,-784.294508,-784.293563,-784.341596,9
137628,CC1CC(S(C)(=O)=O)C1,-1.5721,86.02,-0.27575,0.05801,0.33376,0.176493,37.7,-784.304745,-784.294514,-784.29357,-784.340556,9
137629,CC1CCC1S(C)(=O)=O,1.2001,85.54,-0.27072,0.05023,0.32095,0.176957,37.568,-784.302008,-784.291888,-784.290944,-784.337335,9
137630,CC1(C)CC1S(N)(=O)=O,-4.4389,82.04,-0.28186,0.04967,0.33153,0.164935,38.8,-800.357666,-800.347436,-800.346492,-800.392574,9
137631,CC1(S(N)(=O)=O)CCC1,-4.4178,80.75,-0.27959,0.03635,0.31594,0.165628,37.829,-800.35753,-800.347574,-800.34663,-800.392323,9
137632,CC1C(C)C1S(N)(=O)=O,-3.6585,82.67,-0.27975,0.0549,0.33465,0.164923,38.774,-800.358866,-800.348314,-800.34737,-800.394604,9
137633,CC1CC(S(N)(=O)=O)C1,3.4832,81.89,-0.28289,0.05111,0.334,0.166023,37.089,-800.358466,-800.348538,-800.347593,-800.393907,9
137634,CC1CCC1S(N)(=O)=O,-1.4672,81.07,-0.28367,0.04988,0.33355,0.166256,37.063,-800.356791,-800.346997,-800.346053,-800.391442,9
137635,CC1(C)CC1S(=O)(=O)O,-2.4843,78.33,-0.29291,0.04499,0.3379,0.152379,37.771,-820.24597,-820.235792,-820.234847,-820.281121,9
137636,CC1(S(=O)(=O)O)CCC1,2.7036,76.77,-0.29681,0.03788,0.33469,0.153387,36.501,-820.247508,-820.237737,-820.236793,-820.282147,9
137637,CC1C(C)C1S(=O)(=O)O,-1.6686,78.03,-0.28928,0.04473,0.33401,0.152769,37.556,-820.241019,-820.230675,-820.229731,-820.276649,9
137638,CC1CC(S(=O)(=O)O)C1,-3.8799,77.63,-0.30083,0.03794,0.33877,0.153606,35.942,-820.246147,-820.236429,-820.235484,-820.281277,9
137639,CC1CCC1S(=O)(=O)O,-3.5233,76.97,-0.29996,0.04607,0.34603,0.153929,35.871,-820.244744,-820.235103,-820.234159,-820.279336,9
137640,[CH2]C1=CC=C2C=C[SH]=C12,-0.2594,99.09,-0.20531,-0.06394,0.14137,0.111948,28.226,-706.51276,-706.505728,-706.504784,-706.544389,9
137641,C=C1CCc2ccsc21,-0.0052,100.34,-0.2034,-0.03041,0.17299,0.135023,28.008,-707.719865,-707.713027,-707.712082,-707.751369,9
137642,CC1=CCc2ccsc21,0.4995,97.18,-0.19697,-0.01971,0.17726,0.134374,30.655,-707.723315,-707.715508,-707.714564,-707.755698,9
137643,CC1C=Cc2ccsc21,0.5355,94.91,-0.2029,-0.01844,0.18446,0.134997,30.176,-707.714746,-707.707126,-707.706182,-707.747028,9
137644,CC1CCc2ccsc21,0.6709,95.82,-0.21465,-0.00156,0.21309,0.158807,31.728,-708.920876,-708.912785,-708.911841,-708.953803,9
137645,Cc1ccc2ccsn12,-0.7624,94.9,-0.18052,-0.01328,0.16724,0.1228,29.919,-723.767884,-723.760171,-723.759227,-723.800253,9
137646,[CH2]C1=C2[SH]=NC=C2C=C1,-2.8742,93.83,-0.22289,-0.07801,0.14488,0.100489,26.943,-722.562034,-722.555209,-722.554265,-722.593548,9
137647,C=C1CCc2cnsc21,2.711,94.84,-0.22725,-0.05011,0.17714,0.123542,26.77,-723.7684,-723.761748,-723.760804,-723.799816,9
137648,CC1=CCc2cnsc21,-3.0885,92.24,-0.22322,-0.03886,0.18436,0.123014,29.309,-723.773744,-723.766158,-723.765214,-723.806007,9
137649,CC1C=Cc2cnsc21,2.9836,90.21,-0.22119,-0.03359,0.1876,0.12355,28.902,-723.764941,-723.757521,-723.756576,-723.797117,9
137650,CC1CCc2cnsc21,3.1317,90.96,-0.24078,-0.02228,0.2185,0.14737,30.474,-724.971212,-724.963318,-724.962373,-725.004031,9
137651,[CH2]C1=CC=C2C=[SH]C=C12,-0.8489,101.99,-0.20933,-0.04938,0.15995,0.11202,28.217,-706.51759,-706.510637,-706.509693,-706.549114,9
137652,C=C1CCc2cscc21,0.6932,99.78,-0.21215,-0.03094,0.18121,0.134889,28.079,-707.71841,-707.711599,-707.710655,-707.749908,9
137653,CC1=CCc2cscc21,1.2486,97.87,-0.20701,-0.01408,0.19293,0.134635,30.551,-707.725376,-707.717647,-707.716703,-707.757692,9
137654,CC1(C)Cc2cscc21,1.3376,97.81,-0.22733,-0.00746,0.21987,0.156223,33.95,-708.879437,-708.870821,-708.869877,-708.912555,9
137655,CC1C=Cc2cscc21,1.3154,97.41,-0.20979,-0.01799,0.1918,0.135079,30.188,-707.718512,-707.710947,-707.710003,-707.750718,9
137656,CC1c2cscc2C1C,1.3984,97.92,-0.22664,-0.00794,0.2187,0.15669,33.571,-708.877293,-708.868603,-708.867659,-708.910792,9
137657,CC1CCc2cscc21,1.2847,96.4,-0.22432,-0.00522,0.2191,0.158686,31.792,-708.922118,-708.914113,-708.913169,-708.954849,9
137658,[CH2]C1=C2N=[SH]C=C2C=C1,-1.2131,96.84,-0.22321,-0.06015,0.16306,0.100412,27.05,-722.568004,-722.561236,-722.560292,-722.599409,9
137659,C=C1CCc2csnc21,1.0104,95.69,-0.22442,-0.04738,0.17704,0.123399,26.83,-723.770367,-723.763758,-723.762814,-723.801732,9
137660,CC1=CCc2csnc21,-1.2281,93.45,-0.22308,-0.0322,0.19088,0.123085,29.361,-723.778476,-723.770914,-723.76997,-723.81074,9
137661,CC1(C)Cc2csnc21,-1.3516,93.55,-0.24331,-0.02897,0.21434,0.144594,32.867,-724.930594,-724.922117,-724.921173,-724.963649,9
137662,CC1C=Cc2csnc21,1.3807,92.85,-0.22248,-0.03288,0.1896,0.1234,29.096,-723.770768,-723.763357,-723.762413,-723.802895,9
137663,CC1CCc2csnc21,1.4503,92.08,-0.23896,-0.0257,0.21326,0.147092,30.658,-724.975217,-724.967377,-724.966433,-725.007876,9
137664,C=C1C=Cc2ncsc21,-1.1792,94.04,-0.21457,-0.07303,0.14154,0.100368,27.12,-722.567136,-722.560276,-722.559331,-722.598674,9
137665,C=C1CCc2ncsc21,0.7537,95.82,-0.21482,-0.04351,0.17131,0.123523,28.895,-723.77524,-723.767698,-723.766754,-723.808523,9
137666,CC1=CCc2ncsc21,1.5479,92.8,-0.2071,-0.03394,0.17316,0.122371,27.716,-723.775756,-723.768733,-723.767788,-723.807485,9
137667,CC1C=Cc2ncsc21,1.3396,90.66,-0.2122,-0.02991,0.18229,0.123456,29.055,-723.769993,-723.76255,-723.761606,-723.80218,9
137668,CC1CCc2ncsc21,1.2803,91.68,-0.22717,-0.01931,0.20786,0.147247,30.638,-724.976852,-724.968907,-724.967963,-725.009784,9
137669,Cc1ccc2ncsn12,-0.2717,91.49,-0.19527,-0.02964,0.16563,0.11118,28.801,-739.823421,-739.81589,-739.814946,-739.8557,9
137670,[CH2]C1=C2[SH]=NN=C2C=C1,4.1134,90.34,-0.2337,-0.09107,0.14263,0.087929,26.529,-738.591269,-738.584445,-738.583501,-738.622782,9
137671,C=C1CCc2nnsc21,-3.7974,91.8,-0.23836,-0.07088,0.16748,0.111031,28.329,-739.798277,-739.790715,-739.789771,-739.832493,9
137672,CC1=CCc2nnsc21,-4.3799,89.55,-0.23513,-0.05957,0.17556,0.110411,28.942,-739.803779,-739.796183,-739.795239,-739.836048,9
137673,CC1C=Cc2nnsc21,4.0972,87.25,-0.23197,-0.05428,0.17769,0.110984,28.507,-739.794813,-739.787386,-739.786442,-739.826996,9
137674,CC1CCc2nnsc21,4.0262,88.03,-0.25104,-0.04927,0.20177,0.134814,30.081,-741.001541,-740.99363,-740.992686,-741.034423,9
137675,[CH2]C1=CC=C2N=[SH]C=C12,-2.4149,96.59,-0.2295,-0.06146,0.16804,0.100429,27.033,-722.568798,-722.562041,-722.561096,-722.600194,9
137676,C=C1CCc2nscc21,-1.8754,95.48,-0.22363,-0.0463,0.17733,0.123247,26.944,-723.77136,-723.764743,-723.763799,-723.802723,9
137677,CC1=CCc2nscc21,2.5931,93.38,-0.21955,-0.03036,0.18919,0.122938,29.454,-723.777467,-723.769922,-723.768978,-723.809662,9
137678,CC1(C)Cc2nscc21,-2.564,93.4,-0.24367,-0.02919,0.21448,0.144525,32.879,-724.930331,-724.921887,-724.920942,-724.963337,9
137679,CC1C=Cc2nscc21,2.7214,92.64,-0.22678,-0.03603,0.19075,0.123548,28.968,-723.770809,-723.763464,-723.76252,-723.802852,9
137680,CC1c2csnc2C1C,2.0348,93.6,-0.24293,-0.02934,0.21359,0.145037,32.484,-724.928431,-724.9199,-724.918955,-724.961836,9
137681,CC1CCc2nscc21,2.3396,92.01,-0.23917,-0.02563,0.21354,0.147037,30.666,-724.975041,-724.967215,-724.966271,-725.007689,9
137682,[CH2]C1=CC=C2N=[SH]N=C12,2.927,91.98,-0.23916,-0.07315,0.16601,0.088836,25.923,-738.620414,-738.613831,-738.612887,-738.651697,9
137683,C=C1CCc2nsnc21,-2.3912,91.54,-0.23502,-0.06641,0.16861,0.111724,25.777,-739.824094,-739.817661,-739.816717,-739.855338,9
137684,CC1=CCc2nsnc21,2.8474,89.07,-0.23203,-0.05262,0.17941,0.11107,26.435,-739.829465,-739.822718,-739.821773,-739.860976,9
137685,CC1(C)Cc2nsnc21,2.8508,89.23,-0.25529,-0.05396,0.20133,0.132805,31.915,-740.980584,-740.972257,-740.971313,-741.013536,9
137686,CC1C=Cc2nsnc21,2.9951,88.32,-0.23708,-0.05463,0.18245,0.111857,27.953,-739.823942,-739.816733,-739.815789,-739.85592,9
137687,CC1c2nsnc2C1C,2.9228,89.37,-0.25469,-0.05399,0.2007,0.133301,31.515,-740.978665,-740.970264,-740.96932,-741.011997,9
137688,CC1CCc2nsnc21,2.7048,87.68,-0.25028,-0.04895,0.20133,0.135397,29.615,-741.02886,-741.021178,-741.020234,-741.061472,9
137689,[CH2]C1=C2C=C[SH]=C2C=C1,0.8657,100.86,-0.20147,-0.06273,0.13874,0.111917,28.267,-706.513753,-706.506721,-706.505777,-706.545372,9
137690,C=C1CCc2sccc21,-0.2085,99.47,-0.20573,-0.01388,0.19185,0.135044,28.013,-707.718945,-707.7121,-707.711156,-707.750468,9
137691,CC1=CCc2sccc21,0.8386,95.72,-0.2007,-0.01388,0.18682,0.13443,30.618,-707.72159,-707.713776,-707.712832,-707.754008,9
137692,CC1C=Cc2sccc21,1.052,96.73,-0.19938,-0.02481,0.17457,0.134934,30.22,-707.715911,-707.708301,-707.707356,-707.748161,9
137693,CC1CCc2sccc21,-0.952,95.88,-0.21474,-0.00207,0.21267,0.158786,31.739,-708.920727,-708.91263,-708.911686,-708.953665,9
137694,Cc1ccc2sccn12,-0.5214,93.83,-0.1823,0.00011,0.18241,0.123288,29.827,-723.778445,-723.770794,-723.76985,-723.810723,9
137695,C=C1C=Cc2scnc21,0.6448,96.19,-0.2129,-0.07053,0.14237,0.100393,27.14,-722.56817,-722.56131,-722.560366,-722.599692,9
137696,C=C1CCc2scnc21,-0.1509,95.65,-0.21233,-0.02677,0.18556,0.12365,28.846,-723.774167,-723.766631,-723.765687,-723.807309,9
137697,CC1=CCc2scnc21,0.2599,91.64,-0.20757,-0.02802,0.17955,0.122598,27.592,-723.77572,-723.768704,-723.767759,-723.807466,9
137698,CC1C=Cc2scnc21,0.6617,92.38,-0.21156,-0.03659,0.17497,0.123375,29.131,-723.771061,-723.763612,-723.762668,-723.803227,9
137699,CC1CCc2scnc21,0.5653,91.89,-0.22729,-0.01965,0.20764,0.147245,30.654,-724.977037,-724.969073,-724.968129,-725.010001,9
137700,Cc1ccc2scnn12,0.4517,90.05,-0.19549,-0.02322,0.17227,0.111568,28.698,-739.815122,-739.807605,-739.80666,-739.847441,9
137701,[CH2]C1=CC=C2[SH]=NC=C12,3.0971,95.98,-0.22847,-0.07682,0.15165,0.100554,26.92,-722.563999,-722.557188,-722.556244,-722.595491,9
137702,C=C1CCc2sncc21,-2.299,94.31,-0.22199,-0.03029,0.1917,0.123519,26.802,-723.76825,-723.761592,-723.760648,-723.799681,9
137703,CC1=CCc2sncc21,2.7208,91.03,-0.21804,-0.03013,0.18791,0.122995,29.334,-723.771898,-723.7643,-723.763355,-723.804184,9
137704,CC1C=Cc2sncc21,3.2381,91.66,-0.22668,-0.04377,0.18291,0.123569,28.884,-723.766256,-723.75886,-723.757916,-723.798387,9
137705,CC1CCc2sncc21,3.0339,91.05,-0.24122,-0.02269,0.21853,0.147332,30.49,-724.971145,-724.963249,-724.962305,-725.003971,9
137706,Cc1ccc2sncn12,-2.4693,89.32,-0.19532,-0.0202,0.17512,0.111821,28.539,-739.831032,-739.823585,-739.82264,-739.863201,9
137707,C=C1C=CC2=[SH][N]N=C12,3.0986,93.31,-0.23924,-0.08877,0.15047,0.087992,26.542,-738.593577,-738.586738,-738.585794,-738.625092,9
137708,C=C1CCc2snnc21,-2.11,91.89,-0.22969,-0.05497,0.17472,0.111031,28.391,-739.797733,-739.790153,-739.789209,-739.831386,9
137709,CC1=CCc2snnc21,2.2737,88.31,-0.22805,-0.05251,0.17554,0.110451,28.938,-739.802417,-739.794786,-739.793842,-739.834767,9
137710,CC1C=Cc2snnc21,3.0718,89.01,-0.23836,-0.06305,0.17531,0.111016,28.499,-739.79651,-739.789096,-739.788152,-739.82866,9
137711,CC1CCc2snnc21,2.8382,88.26,-0.25118,-0.04956,0.20162,0.134785,30.108,-741.001777,-740.99385,-740.992906,-741.034679,9
137712,Cc1cccc(C)c1Cl,1.3332,94.7,-0.23722,-0.00766,0.22956,0.145923,32.932,-770.360326,-770.351587,-770.350642,-770.393873,9
137713,Cc1ccc(C)c(Cl)c1,-1.4358,95.95,-0.23513,-0.00776,0.22737,0.145524,33.093,-770.36093,-770.351876,-770.350932,-770.396162,9
137714,Cc1cc(C)cc(Cl)c1,-2.2472,96.38,-0.23885,-0.0099,0.22895,0.145118,29.255,-770.36139,-770.353852,-770.352908,-770.393945,9
137715,C=CCc1ccc(C)s1,-0.3577,101.85,-0.21424,-0.00721,0.20703,0.155283,34.935,-708.904887,-708.895156,-708.894212,-708.942111,9
137716,C#CCc1ccc(C)s1,0.7746,96.55,-0.2193,-0.00809,0.21121,0.131397,34.244,-707.6732,-707.663787,-707.662843,-707.70873,9
137717,C=Cc1sc(C)cc1C,-0.6917,107.93,-0.19988,-0.03437,0.16551,0.154482,34.112,-708.917563,-708.908292,-708.907348,-708.952141,9
137718,C=Cc1cc(C)sc1C,0.1962,105.08,-0.20564,-0.02211,0.18353,0.155157,35.807,-708.913921,-708.904141,-708.903197,-708.949065,9
137719,C#Cc1cc(C)sc1C,0.4678,102.33,-0.21284,-0.02098,0.19186,0.130731,35.433,-707.687763,-707.67797,-707.677026,-707.722842,9
137720,C=CCc1csc(C)c1,0.0327,100.84,-0.2189,-0.00455,0.21435,0.155249,34.986,-708.904808,-708.895139,-708.894195,-708.941016,9
137721,C#CCc1csc(C)c1,-0.0651,96.13,-0.22359,-0.00661,0.21698,0.13133,34.329,-707.674262,-707.66487,-707.663926,-707.709734,9
137722,Cc1cccc(Cl)c1C,1.9315,94.88,-0.23782,-0.0072,0.23062,0.145961,32.917,-770.357826,-770.349041,-770.348097,-770.391751,9
137723,Cc1cccc(Cl)c1Cl,2.1519,95.64,-0.24733,-0.02149,0.22584,0.108846,30.708,-1190.669859,-1190.661586,-1190.660642,-1190.703556,9
137724,Cc1cccc(Cl)c1N,-1.7259,92.34,-0.1977,0.00212,0.19982,0.134399,31.561,-786.411594,-786.403421,-786.402477,-786.444441,9
137725,Cc1cccc(Cl)c1O,0.6723,87.88,-0.22463,-0.00766,0.21697,0.122779,31.389,-806.292069,-806.283802,-806.282858,-806.325199,9
137726,Cc1cc(C)c(Cl)cn1,-0.6397,91.83,-0.24583,-0.02821,0.21762,0.133918,32.051,-786.4113,-786.402449,-786.401505,-786.445697,9
137727,Cc1ccc(CC#N)s1,-3.2031,91.52,-0.2345,-0.02368,0.21082,0.12116,32.128,-723.780811,-723.771771,-723.770827,-723.816231,9
137728,Cc1ccc(CCN)s1,0.0187,98.65,-0.21279,-0.00205,0.21074,0.168236,36.281,-726.161181,-726.151099,-726.150155,-726.19747,9
137729,Cc1cc(C)c(CN)s1,-1.2942,99.1,-0.21035,-0.00374,0.20661,0.167501,37.408,-726.165769,-726.155253,-726.154308,-726.202553,9
137730,C=Cc1cc(C)sc1N,0.0147,102.61,-0.18313,-0.01063,0.1725,0.14444,35.535,-724.961371,-724.951886,-724.950942,-724.995609,9
137731,C#Cc1cc(C)sc1N,-0.0124,99.7,-0.1878,-0.00662,0.18118,0.119928,35.385,-723.735037,-723.725526,-723.724582,-723.769251,9
137732,C=CCc1cc(C)sn1,-0.8714,96.45,-0.24538,-0.02338,0.222,0.143613,33.848,-724.959668,-724.950144,-724.9492,-724.996013,9
137733,C#CCc1cc(C)sn1,0.5322,91.61,-0.2488,-0.02672,0.22208,0.119632,33.193,-723.729464,-723.720206,-723.719262,-723.765128,9
137734,Cc1ccc(C=CO)s1,-0.2124,102.9,-0.1878,-0.0213,0.1665,0.132102,31.855,-744.844252,-744.835697,-744.834753,-744.878061,9
137735,Cc1ccc(CC=O)s1,2.7644,93.12,-0.22303,-0.03055,0.19248,0.131275,33.094,-744.853613,-744.844161,-744.843217,-744.889966,9
137736,Cc1ccc(CCO)s1,-1.4029,95.15,-0.21842,-0.00951,0.20891,0.155903,35.223,-746.042935,-746.033265,-746.032321,-746.078461,9
137737,Cc1cc(C)c(C=O)s1,-3.6777,96.67,-0.23545,-0.06005,0.1754,0.131252,33.789,-744.868242,-744.858628,-744.857684,-744.903533,9
137738,Cc1cc(C)c(CO)s1,-1.5362,95.5,-0.21568,-0.00944,0.20624,0.154917,36.551,-746.045096,-746.034844,-746.0339,-746.080924,9
137739,C=Cc1cc(C)sc1O,1.4317,98.96,-0.193,-0.00851,0.18449,0.131031,33.102,-744.838109,-744.829071,-744.828126,-744.872321,9
137740,C#Cc1cc(C)sc1O,-1.7069,94.96,-0.19985,-0.01077,0.18908,0.107134,34.459,-743.606411,-743.596869,-743.595925,-743.640984,9
137741,C=CCc1cc(C)ns1,2.1672,96.1,-0.24492,-0.02129,0.22363,0.143716,33.782,-724.960599,-724.951177,-724.950233,-724.996486,9
137742,C#CCc1cc(C)ns1,-0.5613,91.61,-0.24602,-0.02163,0.22439,0.119466,33.213,-723.727995,-723.718716,-723.717771,-723.763985,9
137743,Cc1ccc(Cl)cc1C,-2.5251,96.1,-0.23269,-0.00717,0.22552,0.145733,33.011,-770.360077,-770.351264,-770.35032,-770.393884,9
137744,Cc1ccc(Cl)cc1Cl,-0.9018,97.17,-0.24535,-0.02388,0.22147,0.108803,30.805,-1190.673946,-1190.665624,-1190.66468,-1190.707826,9
137745,Cc1ccc(Cl)cc1N,3.483,93.59,-0.19927,0.00188,0.20115,0.13413,31.77,-786.41115,-786.402871,-786.401927,-786.444189,9
137746,Cc1ccc(Cl)cc1O,-3.3393,88.74,-0.22518,-0.00866,0.21652,0.122483,31.702,-806.28947,-806.281105,-806.280161,-806.322674,9
137747,Cc1ccc(Cl)c(C)c1,-1.9327,95.99,-0.23249,-0.00817,0.22432,0.145457,31.115,-770.360877,-770.352709,-770.351765,-770.393982,9
137748,Cc1ccc(Cl)c(Cl)c1,-3.0486,96.91,-0.24351,-0.02326,0.22025,0.108403,28.891,-1190.670445,-1190.662743,-1190.661799,-1190.703704,9
137749,Cc1ccc(Cl)c(C)n1,1.1685,92.21,-0.24231,-0.02526,0.21705,0.133484,30.226,-786.412606,-786.404545,-786.403601,-786.445746,9
137750,Cc1ccc(Cl)c(N)c1,-1.0893,93.4,-0.19795,-0.00129,0.19666,0.133755,29.881,-786.412254,-786.40457,-786.403626,-786.444755,9
137751,Cc1ccc(Cl)c(N)n1,0.3295,89.85,-0.20893,-0.01858,0.19035,0.122409,30.602,-802.472016,-802.463749,-802.462805,-802.505692,9
137752,Cc1ccc(Cl)c(O)c1,1.0974,88.63,-0.22506,-0.01201,0.21305,0.122385,29.539,-806.291756,-806.284148,-806.283204,-806.324203,9
137753,Cc1ccc(Cl)c(=O)[nH]1,5.2891,86.76,-0.21694,-0.04605,0.17089,0.111582,30.046,-822.351619,-822.343504,-822.34256,-822.38489,9
137754,Cc1ccc(Cl)c(=O)o1,-3.7635,83.18,-0.23388,-0.06525,0.16863,0.09822,29.342,-842.215805,-842.207757,-842.206813,-842.249098,9
137755,Cc1cccc(N)c1Cl,0.9298,92.13,-0.19725,0.00097,0.19822,0.134172,31.73,-786.41182,-786.403542,-786.402598,-786.444796,9
137756,Cc1cc(CC#N)cs1,-2.489,90.98,-0.23702,-0.02013,0.21689,0.121111,32.187,-723.782567,-723.773563,-723.772618,-723.81788,9
137757,Cc1cc(CCN)cs1,-0.214,97.52,-0.21844,-0.00404,0.2144,0.168378,36.153,-726.161817,-726.151896,-726.150952,-726.197869,9
137758,Cc1ccc(C=NN)s1,-0.028,107.42,-0.19358,-0.03413,0.15945,0.132746,33.871,-740.997664,-740.988325,-740.98738,-741.032504,9
137759,Cc1cc(CC#N)ns1,-3.0254,86.43,-0.26483,-0.04054,0.22429,0.109346,31.076,-739.837165,-739.828271,-739.827327,-739.872797,9
137760,Cc1cc(CCN)ns1,-1.7384,93.37,-0.22297,-0.02214,0.20083,0.156828,34.975,-742.217366,-742.207678,-742.206734,-742.253217,9
137761,Cc1ccc(C=NO)s1,1.2385,99.48,-0.20907,-0.04316,0.16591,0.120221,33.006,-760.86375,-760.854626,-760.853682,-760.898317,9
137762,Cc1cc(CC#N)sn1,-0.5343,86.1,-0.26037,-0.03917,0.2212,0.109339,31.104,-739.834731,-739.825879,-739.824935,-739.870092,9
137763,Cc1cc(CCN)sn1,1.8555,93.58,-0.24071,-0.01917,0.22154,0.156487,35.203,-742.216482,-742.206557,-742.205612,-742.25326,9
137764,Cc1cccc(O)c1Cl,0.3277,87.26,-0.225,-0.01003,0.21497,0.122795,31.39,-806.291538,-806.283317,-806.282372,-806.324513,9
137765,Cc1cc(C=CO)cs1,-0.4807,99.67,-0.19383,-0.00891,0.18492,0.132292,33.864,-744.844691,-744.835404,-744.83446,-744.879692,9
137766,Cc1cc(CC=O)cs1,2.3716,92.03,-0.22655,-0.02319,0.20336,0.131221,33.129,-744.853656,-744.844234,-744.84329,-744.890015,9
137767,Cc1cc(CCO)cs1,-1.3894,94.17,-0.22637,-0.0119,0.21447,0.155759,35.249,-746.042926,-746.033238,-746.032293,-746.078763,9
137768,Cc1cc(CC=O)ns1,-2.6586,87.71,-0.24656,-0.04365,0.20291,0.119623,31.96,-760.908902,-760.899617,-760.898673,-760.94578,9
137769,Cc1cc(CCO)ns1,-1.4926,89.67,-0.24872,-0.03009,0.21863,0.144075,34.249,-762.097043,-762.08744,-762.086496,-762.13301,9
137770,Cc1cc(CC=O)sn1,-1.27,87.65,-0.25371,-0.04275,0.21096,0.11953,32.015,-760.907483,-760.898265,-760.897321,-760.943645,9
137771,Cc1cc(CCO)sn1,-0.6336,89.43,-0.25099,-0.02723,0.22376,0.14413,34.152,-762.097721,-762.088225,-762.087281,-762.13335,9
137772,C#Cc1sc(C)cc1C,-0.9187,104.34,-0.20845,-0.0317,0.17675,0.130424,33.494,-707.687915,-707.678842,-707.677898,-707.722089,9
137773,Cc1cc(C)c(C#N)s1,4.5848,96.73,-0.23808,-0.05306,0.18502,0.12036,31.143,-723.793048,-723.784385,-723.783441,-723.827142,9
137774,C=C1C=CC=CS1(=O)=O,4.1288,86.32,-0.24418,-0.09151,0.15267,0.108988,30.521,-780.708417,-780.700435,-780.699491,-780.741563,9
137775,[CH2]C1=C[CH]C(=C)S1(=O)=O,0.0002,91.35,-0.24487,-0.07684,0.16803,0.107879,31.473,-780.707445,-780.699109,-780.698165,-780.740863,9
137776,C=C1C=CCCS1(=O)=O,-3.7241,85.89,-0.25065,-0.05177,0.19888,0.13262,32.076,-781.918992,-781.910762,-781.909818,-781.951776,9
137777,C=C1CC=CCS1(=O)=O,3.8073,82.38,-0.26654,-0.02749,0.23905,0.132225,32.206,-781.911476,-781.903154,-781.902209,-781.944423,9
137778,C=C1CCC=CS1(=O)=O,5.035,83.63,-0.27267,-0.03191,0.24076,0.132485,32.136,-781.908516,-781.900199,-781.899254,-781.941516,9
137779,C=C1CCC(=C)S1(=O)=O,-0.0004,85.54,-0.27295,-0.04443,0.22852,0.131338,31.05,-781.902595,-781.894725,-781.893781,-781.934894,9
137780,C=C1CCCCS1(=O)=O,4.1399,84.36,-0.27629,-0.02334,0.25295,0.1565,33.544,-783.124383,-783.115858,-783.114914,-783.157382,9
137781,CC1=CC=C(C)S1(=O)=O,-0.0004,84.62,-0.24186,-0.06631,0.17555,0.13043,34.299,-781.922477,-781.913025,-781.912081,-781.956702,9
137782,[CH2]C1=C[C](C)S(=O)(=O)C1,3.6129,88.94,-0.24776,-0.05223,0.19553,0.130955,33.569,-781.926107,-781.917066,-781.916122,-781.960447,9
137783,C=C1CC=C(C)S1(=O)=O,0.3049,84.59,-0.26329,-0.03423,0.22906,0.130676,31.693,-781.914907,-781.906611,-781.905667,-781.947717,9
137784,CC1=CCCCS1(=O)=O,-4.0484,84.79,-0.26275,-0.01355,0.2492,0.155702,34.304,-783.128601,-783.119593,-783.118649,-783.162314,9
137785,CC1(C)C=CCS1(=O)=O,2.2545,83.4,-0.27241,-0.00559,0.26682,0.153917,33.831,-783.125572,-783.117036,-783.116092,-783.158169,9
137786,CC1(C)CC=CS1(=O)=O,-3.4128,82.66,-0.27299,-0.02559,0.2474,0.154387,35.588,-783.123318,-783.11412,-783.113176,-783.156869,9
137787,CC1(C)CCCS1(=O)=O,-2.5301,84.55,-0.26698,0.05838,0.32536,0.178108,37.237,-784.333907,-784.324217,-784.323273,-784.368708,9
137788,CC1=CC(C)S(=O)(=O)C1,-4.1449,85.01,-0.2641,-0.00379,0.26031,0.154095,35.547,-783.131667,-783.12217,-783.121226,-783.16627,9
137789,[CH2]C1=C[CH]C(C)S1(=O)=O,-0.5961,86.83,-0.25292,-0.05578,0.19714,0.13112,33.438,-781.917,-781.908074,-781.90713,-781.951407,9
137790,CC1C=CC(C)S1(=O)=O,0.0,83.89,-0.27232,-0.00962,0.2627,0.154409,35.4,-783.126879,-783.117438,-783.116494,-783.161475,9
137791,CC1C=CCCS1(=O)=O,-3.3768,83.19,-0.2632,-0.001,0.2622,0.155744,34.169,-783.12589,-783.117034,-783.11609,-783.159328,9
137792,C=C1C=CS(=O)(=O)C1C,4.6402,85.87,-0.25621,-0.06022,0.19599,0.131381,33.244,-781.918471,-781.909691,-781.908747,-781.952618,9
137793,C=C1CCS(=O)(=O)C1C,4.1976,84.37,-0.26924,-0.0109,0.25834,0.154821,34.904,-783.12228,-783.113087,-783.112143,-783.156945,9
137794,CC1=CCS(=O)(=O)C1C,4.5357,84.14,-0.26497,-0.00286,0.26211,0.154154,35.522,-783.130892,-783.121411,-783.120467,-783.16542,9
137795,CC1C(C)(C)CS1(=O)=O,-4.7584,84.81,-0.27448,0.05097,0.32545,0.176524,38.518,-784.317361,-784.307282,-784.306338,-784.351764,9
137796,CC1=CCC(C)S1(=O)=O,0.3435,84.48,-0.26485,-0.01439,0.25046,0.154498,35.49,-783.131554,-783.121954,-783.12101,-783.166105,9
137797,CC1CC=CCS1(=O)=O,4.1725,82.11,-0.26524,0.00113,0.26637,0.155692,34.178,-783.124802,-783.115991,-783.115047,-783.158025,9
137798,C=C1CC(C)S(=O)(=O)C1,-3.5817,85.39,-0.26502,-0.01054,0.25448,0.154631,34.988,-783.12391,-783.114674,-783.11373,-783.158559,9
137799,C=CC1CC(C)S1(=O)=O,-0.4179,87.79,-0.25933,-0.01334,0.24599,0.153868,35.702,-783.10588,-783.096148,-783.095204,-783.140964,9
137800,CC1=CS(=O)(=O)C(C)C1,-4.5824,84.96,-0.26463,-0.01902,0.24561,0.154396,35.488,-783.13083,-783.121313,-783.120368,-783.16535,9
137801,CC1CC(C)(C)S1(=O)=O,0.8784,85.66,-0.26728,0.05836,0.32564,0.1765,38.719,-784.322904,-784.312561,-784.311617,-784.357763,9
137802,C#CC1CC(C)S1(=O)=O,-0.1275,83.73,-0.26371,-0.00077,0.26294,0.129836,35.006,-781.871479,-781.861979,-781.861035,-781.906084,9
137803,CC1CCC=CS1(=O)=O,-4.4366,83.95,-0.27057,-0.02275,0.24782,0.155812,34.181,-783.123916,-783.115027,-783.114083,-783.157401,9
137804,C=C1CCC(C)S1(=O)=O,-2.5168,84.25,-0.27093,-0.02914,0.24179,0.154968,34.951,-783.118602,-783.109364,-783.10842,-783.152868,9
137805,CC1CCC(C)S1(=O)=O,-0.8446,84.91,-0.2664,0.05665,0.32305,0.178459,36.854,-784.335042,-784.325257,-784.324313,-784.370271,9
137806,CC1CCCCS1(=O)=O,-3.65,84.65,-0.26938,0.062,0.33138,0.179688,35.667,-784.338675,-784.329531,-784.328586,-784.372225,9
137807,C=Cc1cc(C)c(C)s1,1.07,108.82,-0.19999,-0.03272,0.16727,0.154324,34.153,-708.915686,-708.906249,-708.905304,-708.951322,9
137808,C=Cc1cc(C)c(N)s1,-2.9584,107.99,-0.16925,-0.01599,0.15326,0.142425,35.251,-724.960065,-724.950202,-724.949257,-724.995798,9
137809,C=Cc1cc(C)c(O)s1,-0.5443,101.22,-0.19199,-0.02868,0.16331,0.131013,35.099,-744.837302,-744.827448,-744.826503,-744.872917,9
137810,Cc1cc(Cl)c2n1CC2,-3.5538,89.91,-0.19785,0.0418,0.23965,0.134697,30.818,-786.342148,-786.333577,-786.332633,-786.376724,9
137811,Cc1cc(Cl)ccc1Cl,0.3912,97.19,-0.24234,-0.02327,0.21907,0.108758,30.839,-1190.674352,-1190.666004,-1190.66506,-1190.708271,9
137812,Cc1cc(Cl)ccc1N,4.167,93.68,-0.19337,0.00076,0.19413,0.13423,31.739,-786.410288,-786.402009,-786.401064,-786.443332,9
137813,Cc1cc(Cl)ccc1O,2.5569,88.4,-0.21846,-0.00977,0.20869,0.122504,31.713,-806.289079,-806.280685,-806.279741,-806.32235,9
137814,Cc1cc(Cl)cc(Cl)c1,0.0461,97.57,-0.25036,-0.02498,0.22538,0.108346,29.006,-1190.674505,-1190.666777,-1190.665832,-1190.707882,9
137815,Cc1cc(Cl)cc(C)n1,0.3268,92.24,-0.2533,-0.02403,0.22927,0.133192,28.309,-786.414034,-786.406636,-786.405692,-786.446533,9
137816,Cc1cc(Cl)c(C)cn1,-0.2647,91.78,-0.25227,-0.02987,0.2224,0.133944,32.01,-786.411685,-786.402849,-786.401905,-786.446114,9
137817,C=Cc1[nH]c(C)cc1Cl,2.8228,98.43,-0.19458,-0.01999,0.17459,0.133557,33.407,-786.382137,-786.372906,-786.371962,-786.416953,9
137818,C=Cc1oc(C)cc1Cl,1.8875,93.46,-0.20502,-0.02982,0.1752,0.121063,31.934,-806.249695,-806.240817,-806.239872,-806.284054,9
137819,C=Cc1sc(C)cc1Cl,-1.7715,108.27,-0.21328,-0.04231,0.17097,0.117992,33.759,-1129.227399,-1129.217952,-1129.217008,-1129.262836,9
137820,Cc1cc(Cl)c(C)n1C,3.5274,92.72,-0.19341,0.03558,0.22899,0.156115,35.682,-787.583523,-787.573447,-787.572503,-787.619385,9
137821,Cc1cc(Cl)c(C)n1N,-4.1768,89.3,-0.19504,0.03435,0.22939,0.144942,35.415,-803.603902,-803.594009,-803.593065,-803.638965,9
137822,Cc1cc(Cl)c(C)n1O,-2.887,86.12,-0.20026,0.0321,0.23236,0.131475,35.017,-823.461067,-823.451103,-823.450159,-823.496459,9
137823,Cc1cc(Cl)cc(N)n1,1.3025,89.8,-0.21166,-0.01447,0.19719,0.122061,28.772,-802.472181,-802.464684,-802.46374,-802.504682,9
137824,Cc1cc(Cl)c(C)nn1,-0.35,88.1,-0.23413,-0.05274,0.18139,0.121303,31.432,-802.429212,-802.420492,-802.419548,-802.463318,9
137825,Cc1cc(Cl)c(CN)[nH]1,1.1983,89.15,-0.19441,0.03396,0.22837,0.146608,34.383,-803.63164,-803.622111,-803.621167,-803.666839,9
137826,CC1C=C(Cl)C=C([NH])O1,1.2554,88.31,-0.21841,-0.05323,0.16518,0.110264,30.478,-822.315773,-822.307556,-822.306612,-822.349186,9
137827,Cc1cc(Cl)c(CN)o1,0.4972,85.18,-0.2155,0.00716,0.22266,0.133594,33.344,-823.497505,-823.488083,-823.487139,-823.532926,9
137828,Cc1cc(Cl)c(CN)s1,-0.1143,100.26,-0.21799,-0.01199,0.206,0.130602,35.127,-1146.479704,-1146.46982,-1146.468876,-1146.515668,9
137829,Cc1cc(Cl)cc(=O)[nH]1,-1.7626,86.12,-0.22359,-0.04629,0.1773,0.111394,30.206,-822.354951,-822.346811,-822.345867,-822.388313,9
137830,Cc1cc(Cl)c(CO)[nH]1,2.3636,85.3,-0.20419,0.02144,0.22563,0.133773,33.732,-823.509597,-823.500138,-823.499194,-823.54501,9
137831,Cc1cc(Cl)cc(=O)o1,0.4261,82.6,-0.24171,-0.06489,0.17682,0.098097,29.455,-842.220416,-842.212361,-842.211417,-842.25374,9
137832,Cc1cc(Cl)c(CO)o1,-2.9998,81.18,-0.22218,-0.00056,0.22162,0.120987,32.534,-843.376748,-843.367495,-843.366551,-843.412024,9
137833,Cc1cc(Cl)c(CO)s1,-3.0504,96.19,-0.22967,-0.02567,0.204,0.11775,34.418,-1166.356425,-1166.346548,-1166.345604,-1166.392941,9
137834,C=Cn1cc(Cl)cc1C,-2.7652,94.63,-0.21168,-0.01162,0.20006,0.133953,32.596,-786.366933,-786.358138,-786.357194,-786.401466,9
137835,Cc1cc(Cl)cn1[CH][NH],-3.5209,90.24,-0.21717,-0.03052,0.18665,0.122901,31.367,-802.433528,-802.424972,-802.424028,-802.467298,9
137836,Cc1cc(Cl)cn1C=O,-1.5165,84.85,-0.22873,-0.04684,0.18189,0.11044,30.398,-822.330842,-822.322451,-822.321507,-822.36448,9
137837,C=Nn1cc(Cl)cc1C,-3.4368,92.18,-0.21436,-0.03491,0.17945,0.121728,31.625,-802.389356,-802.380773,-802.379829,-802.423532,9
137838,Cc1cc(Cl)cnc1C,1.8936,92.27,-0.24408,-0.02679,0.21729,0.134073,31.967,-786.409399,-786.400748,-786.399803,-786.443117,9
137839,Cc1cc(Cl)cnc1N,-3.6354,89.87,-0.20585,-0.01771,0.18814,0.122822,30.413,-802.4674,-802.459336,-802.458392,-802.500382,9
137840,Cc1cc(Cl)c[nH]c1=O,-1.6361,85.41,-0.2175,-0.04551,0.17199,0.111624,30.138,-822.349267,-822.341155,-822.340211,-822.382486,9
137841,Cc1cc(Cl)c(N)cn1,-1.6514,89.69,-0.20624,-0.0195,0.18674,0.121957,28.854,-802.46128,-802.453726,-802.452782,-802.493757,9
137842,C#Cc1[nH]c(C)cc1Cl,-2.9651,93.82,-0.20172,-0.0092,0.19252,0.109611,32.684,-785.149285,-785.140317,-785.139372,-785.183542,9
137843,Cc1cc(Cl)c(C#N)[nH]1,5.866,86.94,-0.23092,-0.03152,0.1994,0.099519,30.326,-801.253506,-801.244955,-801.244011,-801.287669,9
137844,Cc1cc(Cl)c(N)n1C,-2.4342,88.86,-0.18875,0.04134,0.23009,0.145257,35.372,-803.630464,-803.620521,-803.619577,-803.665663,9
137845,Cc1cc(Cl)c(N)n1N,4.08,85.99,-0.16941,0.0451,0.21451,0.134245,35.152,-819.649965,-819.64033,-819.639386,-819.684431,9
137846,Cc1cc(Cl)c(N)n1O,-2.0805,82.53,-0.18258,0.03408,0.21666,0.120689,34.748,-839.506358,-839.496518,-839.495574,-839.541422,9
137847,Cc1cc(Cl)c(N)nn1,-1.7993,86.05,-0.22458,-0.04484,0.17974,0.10996,29.876,-818.486333,-818.478194,-818.47725,-818.519701,9
137848,C#Cc1oc(C)cc1Cl,-1.9775,89.98,-0.21494,-0.0277,0.18724,0.096961,31.239,-805.015956,-805.007304,-805.00636,-805.049936,9
137849,Cc1cc(Cl)c(C#N)o1,4.6529,83.11,-0.24608,-0.05136,0.19472,0.086788,28.976,-821.11772,-821.109475,-821.108531,-821.151534,9
137850,Cc1cc(Cl)coc1=O,1.7406,81.18,-0.23716,-0.06604,0.17112,0.098349,29.394,-842.21107,-842.203029,-842.202085,-842.244329,9
137851,Cc1cc(Cl)c(O)n1C,-4.9543,85.09,-0.1811,0.04316,0.22426,0.131997,32.822,-823.500027,-823.490746,-823.489802,-823.534854,9
137852,Cc1cc(Cl)c(O)n1N,5.7661,81.67,-0.18158,0.03568,0.21726,0.122058,33.582,-839.526393,-839.517164,-839.516219,-839.560626,9
137853,Cc1cc(Cl)c(O)nn1,0.4664,81.06,-0.24432,-0.05792,0.1864,0.098564,27.448,-838.363694,-838.356399,-838.355455,-838.396085,9
137854,C#Cc1sc(C)cc1Cl,2.0686,105.26,-0.2212,-0.04436,0.17684,0.093804,33.13,-1127.997972,-1127.988751,-1127.987807,-1128.032895,9
137855,Cc1cc(Cl)c(C#N)s1,5.3292,97.83,-0.25081,-0.06621,0.1846,0.083625,30.842,-1144.100636,-1144.091807,-1144.090863,-1144.135484,9
137856,Cc1cccn1C(N)=S,-1.4201,96.47,-0.21608,-0.04572,0.17036,0.135058,32.795,-741.037137,-741.028537,-741.027593,-741.070779,9
137857,CC1=CCCN1C(N)=S,-4.0199,100.19,-0.19415,-0.00521,0.18894,0.157571,33.215,-742.219274,-742.210286,-742.209342,-742.254893,9
137858,CC1(C)CCN1C(N)=S,-5.7675,98.44,-0.19254,0.01538,0.20792,0.178776,36.907,-743.406147,-743.396141,-743.395197,-743.441761,9
137859,CC1C=CCN1C(N)=S,-4.8671,95.63,-0.19592,0.00203,0.19795,0.158221,34.538,-742.218004,-742.208926,-742.207982,-742.252034,9
137860,C=CC1C(C)N1C(N)=S,1.753,99.42,-0.20521,-0.01693,0.18828,0.155334,37.006,-742.178978,-742.168727,-742.167783,-742.215236,9
137861,C#CC1C(C)N1C(N)=S,1.8771,95.56,-0.21089,-0.02322,0.18767,0.131483,36.1,-740.945761,-740.935862,-740.934918,-740.981286,9
137862,CC1CC=CN1C(N)=S,-4.6113,99.51,-0.19969,-0.01338,0.18631,0.158251,34.697,-742.221136,-742.212001,-742.211057,-742.255391,9
137863,CC1CC(C)N1C(N)=S,-4.867,98.66,-0.19696,0.00193,0.19889,0.179881,37.957,-743.407847,-743.39756,-743.396616,-743.443575,9
137864,CC1CCCN1C(N)=S,-5.0569,97.98,-0.19302,0.00768,0.2007,0.182421,35.96,-743.425537,-743.416093,-743.415149,-743.460121,9
137865,Cc1ccc(N)cc1Cl,-2.4418,93.55,-0.20449,-0.0043,0.20019,0.134959,32.977,-786.411328,-786.402718,-786.401774,-786.444655,9
137866,Cc1ccc(N)c(Cl)c1,0.0405,93.68,-0.19417,-0.00122,0.19295,0.133744,29.889,-786.411502,-786.403801,-786.402856,-786.444026,9
137867,Cc1cc(C#N)c(C)s1,3.9544,95.37,-0.23863,-0.04131,0.19732,0.120676,33.117,-723.794477,-723.785114,-723.78417,-723.829319,9
137868,Cc1cc(CN)c(C)s1,-0.8352,99.06,-0.2115,-0.00442,0.20708,0.167555,37.397,-726.164924,-726.154434,-726.15349,-726.201443,9
137869,Cc1ccc(NC=N)s1,1.5703,97.7,-0.18632,-0.00211,0.18421,0.133343,33.564,-741.023343,-741.014175,-741.013231,-741.057831,9
137870,Cc1cc(C#N)c(N)s1,-3.2403,92.72,-0.20229,-0.01727,0.18502,0.109007,31.911,-739.842599,-739.833775,-739.83283,-739.876443,9
137871,Cc1cc(CN)c(N)s1,0.7324,96.18,-0.19591,0.00565,0.20156,0.156627,37.15,-742.209479,-742.199201,-742.198257,-742.245134,9
137872,Cc1ccc(NC=O)s1,1.6047,92.73,-0.20502,-0.0194,0.18562,0.121312,32.262,-760.924005,-760.915035,-760.914091,-760.958638,9
137873,Cc1cc(C#N)c(O)s1,5.2593,88.05,-0.22558,-0.03127,0.19431,0.09725,31.996,-759.713267,-759.704273,-759.703328,-759.747378,9
137874,Cc1cc(CN)c(O)s1,1.9182,91.57,-0.20158,-0.00091,0.20067,0.143977,36.34,-762.086449,-762.076268,-762.075324,-762.122443,9
137875,C=C1CC=CNC(=S)N1,-4.2809,102.81,-0.20753,-0.03322,0.17431,0.136564,31.534,-741.01746,-741.009218,-741.008274,-741.051052,9
137876,C=C1CC(=C)NC(=S)N1,4.3952,106.37,-0.21278,-0.03899,0.17379,0.13562,32.292,-741.031286,-741.022942,-741.021998,-741.064775,9
137877,C=C1CCCNC(=S)N1,5.1099,101.58,-0.20068,-0.02172,0.17896,0.160538,32.798,-742.21818,-742.209593,-742.208649,-742.252285,9
137878,CC1=CC=CNC(=S)N1,-3.3671,103.15,-0.19106,-0.06458,0.12648,0.135782,30.426,-741.025113,-741.017296,-741.016352,-741.057906,9
137879,C=C1C=C(C)NC(=S)N1,4.3726,104.55,-0.20502,-0.03084,0.17418,0.13528,32.907,-741.04758,-741.038947,-741.038003,-741.0812,9
137880,CC1=CCCNC(=S)N1,4.7592,100.92,-0.19913,-0.0188,0.18033,0.160039,33.55,-742.227527,-742.218641,-742.217697,-742.261684,9
137881,CC1(C)CCNC(=S)N1,5.9561,98.22,-0.19273,0.01541,0.20814,0.182213,36.531,-743.435291,-743.425823,-743.424879,-743.469756,9
137882,CC1CC=CNC(=S)N1,5.0702,99.46,-0.20022,-0.02199,0.17823,0.160344,33.333,-742.222758,-742.214033,-742.213089,-742.256615,9
137883,C=C1CC(C)NC(=S)N1,5.1362,101.7,-0.20405,-0.01842,0.18563,0.159176,34.161,-742.234618,-742.225726,-742.224782,-742.268609,9
137884,CC1CC(C)NC(=S)N1,-6.3556,99.63,-0.19303,0.01111,0.20414,0.182248,36.334,-743.438328,-743.428724,-743.42778,-743.473131,9
137885,CC1CCCNC(=S)N1,5.4847,97.79,-0.19503,-0.00509,0.18994,0.18422,34.648,-743.42324,-743.414273,-743.413329,-743.457225,9
137886,C=CC1=C(C)C([NH])=[SH]N1,2.6685,102.08,-0.20587,-0.05274,0.15313,0.132544,34.096,-740.996523,-740.987298,-740.986354,-741.030883,9
137887,C=Cc1[nH]sc(=O)c1C,-4.3068,94.4,-0.21978,-0.05962,0.16016,0.120425,33.275,-760.897788,-760.888727,-760.887783,-760.93194,9
137888,Cc1cc(C=NN)cs1,-1.0015,103.79,-0.20034,-0.02193,0.17841,0.132842,33.886,-740.998857,-740.989642,-740.988698,-741.033444,9
137889,Cc1cc(C=NN)ns1,0.8314,99.34,-0.21397,-0.03718,0.17679,0.121274,32.727,-757.053092,-757.044042,-757.043097,-757.087784,9
137890,Cc1cc(C=NN)sn1,3.0922,100.14,-0.21848,-0.05032,0.16816,0.121087,32.803,-757.05191,-757.042844,-757.0419,-757.086538,9
137891,Cc1cc(C=NO)cs1,0.707,96.63,-0.21334,-0.03704,0.1763,0.120118,33.082,-760.860921,-760.85174,-760.850796,-760.895757,9
137892,Cc1cc(C=NO)ns1,1.6247,92.75,-0.23174,-0.0523,0.17944,0.108399,31.872,-776.909741,-776.900713,-776.899769,-776.944848,9
137893,Cc1cc(C=NO)sn1,-0.8315,92.86,-0.23791,-0.06118,0.17673,0.108498,31.89,-776.916082,-776.907175,-776.906231,-776.950554,9
137894,C=C1C=CC=NS1(=O)=O,4.6333,82.37,-0.2658,-0.10963,0.15617,0.09755,27.285,-796.767045,-796.760159,-796.759215,-796.798375,9
137895,C=C1C=CCNS1(=O)=O,-3.74,81.69,-0.25386,-0.05349,0.20037,0.121555,31.318,-797.966176,-797.958142,-797.957198,-797.998778,9
137896,C=C1CC=CNS1(=O)=O,-3.5027,78.7,-0.23717,-0.02444,0.21273,0.120962,31.816,-797.964643,-797.956463,-797.955519,-797.997301,9
137897,C=C1CCCNS1(=O)=O,-4.3955,80.55,-0.2673,-0.0211,0.2462,0.145577,32.724,-799.172404,-799.164127,-799.163183,-799.205114,9
137898,C=C1C=C(C)S(=O)(=O)N1,2.8971,85.29,-0.23522,-0.05372,0.1815,0.119487,33.326,-797.9789,-797.969982,-797.969038,-798.012595,9
137899,CC1=CCCNS1(=O)=O,-2.8271,80.0,-0.26055,-0.02074,0.23981,0.14454,33.789,-799.170049,-799.161082,-799.160138,-799.203805,9
137900,CC1(C)C=CNS1(=O)=O,2.2963,78.98,-0.23434,0.00536,0.2397,0.142619,35.41,-799.175496,-799.166273,-799.165329,-799.209121,9
137901,CC1(C)CCNS1(=O)=O,3.6967,80.41,-0.27202,0.05323,0.32525,0.167179,36.279,-800.379731,-800.370322,-800.369378,-800.414009,9
137902,CC1=CC(C)S(=O)(=O)N1,-3.7235,80.87,-0.23091,0.00876,0.23967,0.142702,35.118,-799.183547,-799.174143,-799.173199,-799.217965,9
137903,CC1C=CCNS1(=O)=O,3.6952,78.81,-0.27105,-0.00181,0.26924,0.144656,33.441,-799.172998,-799.164326,-799.163382,-799.2063,9
137904,C=C1CNS(=O)(=O)C1C,-4.1252,80.03,-0.26577,-0.01556,0.25021,0.143687,34.202,-799.16894,-799.15989,-799.158946,-799.203064,9
137905,CC1=CNS(=O)(=O)C1C,4.286,80.4,-0.22761,0.01017,0.23778,0.142921,34.988,-799.179242,-799.169876,-799.168932,-799.21385,9
137906,CC1C(C)(C)NS1(=O)=O,-4.8279,80.77,-0.26176,0.04852,0.31028,0.165358,37.8,-800.368651,-800.35877,-800.357826,-800.402988,9
137907,CC1CC=CNS1(=O)=O,3.8848,78.25,-0.23317,0.01371,0.24688,0.144392,33.865,-799.179231,-799.170499,-799.169555,-799.212288,9
137908,C=C1CC(C)S(=O)(=O)N1,-2.5741,81.81,-0.23027,0.0136,0.24387,0.143288,34.748,-799.179966,-799.170843,-799.169899,-799.2139,9
137909,CC1CC(C#N)S1(=O)=O,-3.5761,78.09,-0.2972,-0.02358,0.27362,0.119545,32.93,-797.97437,-797.965238,-797.964293,-798.008802,9
137910,CC1CCCNS1(=O)=O,-3.6719,80.67,-0.26803,0.05537,0.3234,0.168692,34.902,-800.386804,-800.37789,-800.376946,-800.42009,9
137911,Cc1cc(CN)sc1C,-1.7622,99.32,-0.21038,-0.00362,0.20676,0.167339,37.44,-726.165895,-726.155249,-726.154304,-726.203313,9
137912,Cc1cc(CN)sc1N,0.4449,96.5,-0.17996,0.01128,0.19124,0.156377,37.272,-742.208544,-742.198164,-742.19722,-742.244646,9
137913,Cc1cc(CN)sc1O,1.0134,92.57,-0.19511,0.00658,0.20169,0.143953,36.235,-762.087352,-762.077255,-762.076311,-762.122855,9
137914,Cc1ccc(O)cc1Cl,0.7406,88.16,-0.22226,-0.01146,0.2108,0.122622,31.605,-806.289073,-806.280768,-806.279823,-806.322209,9
137915,Cc1ccc(O)c(Cl)c1,-1.1935,88.48,-0.22108,-0.01214,0.20894,0.12241,29.533,-806.291086,-806.283476,-806.282532,-806.323538,9
137916,C=COc1ccc(C)s1,0.6862,92.06,-0.2185,-0.00738,0.21112,0.131355,33.459,-744.823639,-744.814383,-744.813439,-744.858952,9
137917,Cc1cc(C=O)c(C)s1,1.9167,95.43,-0.23299,-0.05016,0.18283,0.13124,33.887,-744.865969,-744.85627,-744.855326,-744.902349,9
137918,Cc1cc(CO)c(C)s1,-1.1462,95.19,-0.21303,-0.00995,0.20308,0.154989,36.511,-746.044764,-746.034565,-746.033621,-746.080446,9
137919,Cc1cc(C=O)c(N)s1,2.295,93.08,-0.19588,-0.03284,0.16304,0.120129,31.8,-760.924694,-760.916122,-760.915178,-760.958044,9
137920,Cc1cc(CO)c(N)s1,-0.3865,92.54,-0.19062,0.00519,0.19581,0.143781,36.538,-762.089113,-762.078916,-762.077971,-762.125154,9
137921,Cc1ccc(OC=O)s1,-1.3464,86.73,-0.21911,-0.02692,0.19219,0.10852,31.04,-780.793822,-780.78506,-780.784116,-780.828566,9
137922,Cc1cc(CO)c(O)s1,-1.5234,87.87,-0.20443,-0.00074,0.20369,0.131339,35.518,-781.96591,-781.955945,-781.955,-782.001377,9
137923,C=C1C=CC(=O)S1(=O)=O,-3.2602,79.77,-0.25974,-0.11141,0.14833,0.084272,29.684,-816.650499,-816.642344,-816.641399,-816.683822,9
137924,C=C1C=CCOS1(=O)=O,-3.6541,78.1,-0.26066,-0.05932,0.20134,0.10904,30.223,-817.849774,-817.841947,-817.841003,-817.882187,9
137925,C=C1CC=COS1(=O)=O,-3.7326,74.49,-0.25748,-0.03627,0.22121,0.108719,30.425,-817.845252,-817.83735,-817.836406,-817.877749,9
137926,C=C1CCC(=O)S1(=O)=O,2.2758,76.84,-0.25519,-0.07536,0.17983,0.10751,31.47,-817.848922,-817.840322,-817.839378,-817.882766,9
137927,C=C1CCCOS1(=O)=O,4.4409,76.74,-0.28635,-0.02727,0.25908,0.133165,31.626,-819.056569,-819.048477,-819.047532,-819.089164,9
137928,[CH2]C1=C[C](C)S(=O)(=O)O1,-2.04,81.55,-0.25093,-0.06233,0.1886,0.107242,31.884,-817.862358,-817.853737,-817.852793,-817.895915,9
137929,CC1=CCC(=O)S1(=O)=O,-1.9587,76.08,-0.25776,-0.07194,0.18582,0.106829,32.092,-817.85974,-817.850742,-817.849797,-817.89417,9
137930,CC1=CCC(O)S1(=O)=O,0.4768,77.34,-0.27447,-0.02222,0.25225,0.130943,33.937,-819.056067,-819.04691,-819.045965,-819.090123,9
137931,CC1=CCCOS1(=O)=O,3.6869,76.99,-0.27271,-0.02237,0.25034,0.132309,32.388,-819.060222,-819.051659,-819.050715,-819.093468,9
137932,CC1(C)C=COS1(=O)=O,-4.1693,75.15,-0.25419,0.00087,0.25506,0.130182,32.273,-819.058154,-819.049929,-819.048984,-819.090498,9
137933,CC1(C)CC(O)S1(=O)=O,-2.6016,78.61,-0.26737,0.04114,0.30851,0.153102,37.15,-820.247517,-820.237648,-820.236704,-820.281885,9
137934,CC1(C)CCOS1(=O)=O,-4.5718,76.24,-0.28747,0.05013,0.3376,0.154694,35.362,-820.266568,-820.257166,-820.256222,-820.300598,9
137935,CC1=CC(C)S(=O)(=O)O1,-2.9583,76.87,-0.25005,0.00258,0.25263,0.130336,33.974,-819.068321,-819.059118,-819.058174,-819.102672,9
137936,CC1C=CC(=O)S1(=O)=O,-3.6139,76.34,-0.25504,-0.09504,0.16,0.107501,31.661,-817.861623,-817.852889,-817.851945,-817.895708,9
137937,CC1C=CC(O)S1(=O)=O,2.0864,76.01,-0.27414,-0.0214,0.25274,0.130827,33.963,-819.049441,-819.040347,-819.039402,-819.083528,9
137938,CC1C=CCOS1(=O)=O,-2.8328,75.44,-0.27588,-0.01075,0.26513,0.132228,32.291,-819.058167,-819.049729,-819.048785,-819.091193,9
137939,C=C1COS(=O)(=O)C1C,4.9364,76.18,-0.27554,-0.02106,0.25448,0.131204,33.08,-819.054003,-819.045129,-819.044185,-819.088106,9
137940,CC1=COS(=O)(=O)C1C,5.0238,76.03,-0.24783,0.00109,0.24892,0.130558,33.898,-819.062343,-819.053166,-819.052222,-819.096593,9
137941,CC1C(C)(C)OS1(=O)=O,-4.8793,76.88,-0.28688,0.03653,0.32341,0.152886,36.783,-820.260211,-820.250398,-820.249454,-820.294731,9
137942,CC1CC=COS1(=O)=O,4.4161,74.35,-0.25611,0.00528,0.26139,0.132154,32.431,-819.060133,-819.051677,-819.050733,-819.093039,9
137943,C=C1CC(C)S(=O)(=O)O1,-1.7046,77.65,-0.25185,0.00727,0.25912,0.131068,33.265,-819.062423,-819.053603,-819.052659,-819.096246,9
137944,CC1CC(C=O)S1(=O)=O,0.3544,77.02,-0.27077,-0.05337,0.2174,0.130027,33.653,-819.050162,-819.04073,-819.039785,-819.085381,9
137945,CC1CC(C)(O)S1(=O)=O,1.4521,79.46,-0.25366,0.03913,0.29279,0.152563,37.611,-820.248017,-820.237823,-820.236879,-820.283498,9
137946,CC1CC(CO)S1(=O)=O,-1.8709,78.97,-0.27596,0.04258,0.31854,0.153969,36.216,-820.237892,-820.227886,-820.226942,-820.273304,9
137947,CC1CCC(=O)S1(=O)=O,-4.4397,76.13,-0.25068,-0.0658,0.18488,0.130912,33.461,-819.064619,-819.055508,-819.054564,-819.098893,9
137948,CC1CCC(O)S1(=O)=O,2.6696,78.17,-0.26824,0.04127,0.30951,0.154311,35.859,-820.252814,-820.243102,-820.242158,-820.28786,9
137949,CC1CCCOS1(=O)=O,4.8694,76.44,-0.29674,0.05899,0.35573,0.156536,33.657,-820.269962,-820.261323,-820.260379,-820.302984,9
137950,Cc1cc(C=O)sc1C,-4.4519,97.18,-0.23386,-0.06057,0.17329,0.131024,33.794,-744.868266,-744.858535,-744.857591,-744.904347,9
137951,Cc1cc(CO)sc1C,-2.0028,95.58,-0.21792,-0.01016,0.20776,0.154444,36.705,-746.043548,-746.032972,-746.032028,-746.081131,9
137952,Cc1cc(CO)sc1N,-2.959,93.01,-0.19032,-0.0001,0.19022,0.143524,36.676,-762.088632,-762.078287,-762.077343,-762.124978,9
137953,Cc1cc(CO)sc1O,-1.3249,88.26,-0.20758,-0.00618,0.2014,0.131004,35.687,-781.964906,-781.95475,-781.953806,-782.000893,9
137954,Cc1c(C)n(C)sc1=O,4.652,93.19,-0.20462,-0.02235,0.18227,0.142565,35.964,-762.105016,-762.094696,-762.093752,-762.141273,9
137955,Cc1c(C)n(N)sc1=O,-4.2347,90.27,-0.21195,-0.0268,0.18515,0.131566,35.518,-778.127731,-778.11767,-778.116726,-778.163422,9
137956,Cc1cc(C2CC2)cs1,0.356,98.46,-0.21511,-0.00103,0.21408,0.156513,33.696,-708.895884,-708.886876,-708.885932,-708.930702,9
137957,Cc1ccc(C2CC2)s1,0.0341,99.3,-0.21117,-0.00378,0.20739,0.156581,33.629,-708.896473,-708.887439,-708.886495,-708.931299,9
137958,Cc1cc(C2CN2)cs1,0.6749,95.29,-0.21331,-0.00165,0.21166,0.145302,32.695,-724.937134,-724.928288,-724.927344,-724.971714,9
137959,Cc1ccc(C2CN2)s1,0.7944,96.6,-0.20717,-0.00302,0.20415,0.145257,32.702,-724.93724,-724.928369,-724.927424,-724.971786,9
137960,Cc1cc(C2CO2)cs1,-0.7958,91.33,-0.22157,-0.01017,0.2114,0.132457,31.918,-744.818735,-744.809988,-744.809044,-744.853245,9
137961,Cc1ccc(C2CO2)s1,0.909,92.59,-0.21696,-0.01427,0.20269,0.132515,31.885,-744.818838,-744.810085,-744.80914,-744.853285,9
137962,Cc1cc(C(=N)N)cs1,0.7304,94.59,-0.22527,-0.02333,0.20194,0.133754,33.902,-741.035132,-741.026064,-741.02512,-741.069525,9
137963,Cc1ccc(C(=N)N)s1,-0.2618,95.84,-0.21804,-0.03184,0.1862,0.133641,33.92,-741.035678,-741.02653,-741.025586,-741.070187,9
137964,Cc1cc(C(N)=O)cs1,-0.8596,88.94,-0.23481,-0.03334,0.20147,0.121422,33.108,-760.940152,-760.931124,-760.93018,-760.974704,9
137965,Cc1ccc(C(N)=O)s1,1.1485,90.14,-0.23173,-0.0398,0.19193,0.120443,31.682,-760.941556,-760.932741,-760.931797,-760.976204,9
137966,Cc1cc(C(=O)O)cs1,-1.1765,85.61,-0.23867,-0.04085,0.19782,0.109484,31.245,-780.825885,-780.817282,-780.816338,-780.860072,9
137967,Cc1ccc(C(=O)O)s1,1.8785,87.03,-0.23925,-0.05115,0.1881,0.109422,31.211,-780.826069,-780.817381,-780.816437,-780.860447,9
137968,Cc1cc(N2CC2)cs1,-0.2492,95.62,-0.21604,-0.00334,0.2127,0.144497,32.83,-724.926862,-724.918044,-724.9171,-724.961356,9
137969,Cc1ccc(N2CC2)s1,-0.1419,97.25,-0.20954,-0.00515,0.20439,0.144346,30.94,-724.927732,-724.919708,-724.918764,-724.960695,9
137970,Cc1cc([N+](=O)[O-])cs1,-4.5486,84.09,-0.25637,-0.08132,0.17505,0.09711,29.585,-796.761626,-796.753367,-796.752423,-796.79554,9
137971,Cc1ccc([N+](=O)[O-])s1,-5.2792,86.42,-0.25791,-0.0894,0.16851,0.097055,29.517,-796.759478,-796.751158,-796.750214,-796.793469,9
137972,C=C1CC=CS(=O)(=O)C1,4.5349,84.09,-0.26147,-0.02784,0.23363,0.132104,32.22,-781.911441,-781.903118,-781.902174,-781.944597,9
137973,C=C1CC(=C)S(=O)(=O)C1,3.2615,85.06,-0.26152,-0.03705,0.22447,0.130979,33.117,-781.906442,-781.897714,-781.89677,-781.940586,9
137974,C=C1CCCS(=O)(=O)C1,-3.6911,84.89,-0.25685,-0.00486,0.25199,0.15616,33.631,-783.126265,-783.117711,-783.116766,-783.159436,9
137975,CC1=C(C)CS(=O)(=O)C1,5.0628,85.48,-0.25532,0.0009,0.25622,0.153657,35.767,-783.133547,-783.123861,-783.122917,-783.168683,9
137976,C=C1C=C(C)CS1(=O)=O,4.6391,89.16,-0.24552,-0.05106,0.19446,0.130671,33.616,-781.922819,-781.913757,-781.912813,-781.959136,9
137977,CC1=CCCS(=O)(=O)C1,3.9516,84.14,-0.25654,0.00437,0.26091,0.155324,34.358,-783.129818,-783.120865,-783.119921,-783.163484,9
137978,CC1(C)CCS(=O)(=O)C1,-4.7234,84.38,-0.27359,0.04825,0.32184,0.178136,37.005,-784.332145,-784.322682,-784.321738,-784.366156,9
137979,CC1CC=CS(=O)(=O)C1,-4.8327,84.21,-0.27143,-0.02345,0.24798,0.155587,34.18,-783.122834,-783.113985,-783.11304,-783.156353,9
137980,C=C1CC(C)CS1(=O)=O,-4.2538,85.41,-0.2702,-0.02829,0.24191,0.154638,34.993,-783.118881,-783.109634,-783.10869,-783.15348,9
137981,CC1CC(C)S(=O)(=O)C1,4.1446,84.08,-0.2704,0.05234,0.32274,0.17856,36.719,-784.330747,-784.321127,-784.320183,-784.365182,9
137982,CC1CCCS(=O)(=O)C1,3.915,83.98,-0.27106,0.05301,0.32407,0.179755,35.518,-784.333902,-784.3249,-784.323956,-784.367243,9
137983,C=C1CC=CS(=O)(=O)N1,-3.6441,79.89,-0.23267,-0.0388,0.19387,0.120546,32.087,-797.961306,-797.953075,-797.952131,-797.994251,9
137984,C=C1CC(=C)S(=O)(=O)N1,3.0591,81.8,-0.23178,-0.03357,0.19821,0.119555,32.959,-797.96129,-797.952599,-797.951655,-797.995085,9
137985,C=C1CCCS(=O)(=O)N1,-3.2515,80.94,-0.23001,0.01611,0.24612,0.144873,33.355,-799.175588,-799.166999,-799.166055,-799.208993,9
137986,[CH2]C1=C[C](C)NS1(=O)=O,-4.3452,85.33,-0.22407,-0.04762,0.17645,0.119311,33.276,-797.975777,-797.966917,-797.965973,-798.009552,9
137987,CC1=CCCS(=O)(=O)N1,3.6559,80.32,-0.2299,0.01663,0.24653,0.144137,33.96,-799.185527,-799.176724,-799.175779,-799.218887,9
137988,CC1(C)CCS(=O)(=O)N1,4.6536,80.34,-0.27064,0.04694,0.31758,0.166833,36.325,-800.382613,-800.373313,-800.372369,-800.4164,9
137989,CC1CC=CS(=O)(=O)N1,-5.1896,78.77,-0.26616,-0.03175,0.23441,0.144509,33.508,-799.164843,-799.156185,-799.155241,-799.198461,9
137990,C=C1CC(C)NS1(=O)=O,-4.0034,81.26,-0.27247,-0.02908,0.24339,0.143611,34.098,-799.167294,-799.158293,-799.157349,-799.201684,9
137991,CC1CC(C)S(=O)(=O)N1,3.7273,81.33,-0.27173,0.05574,0.32747,0.167234,35.984,-800.383858,-800.374377,-800.373433,-800.41838,9
137992,CC1CCCS(=O)(=O)N1,-4.1645,80.93,-0.26901,0.05681,0.32582,0.168383,34.95,-800.387904,-800.379028,-800.378084,-800.421219,9
137993,C=C1CC=CS(=O)(=O)O1,-3.5376,75.69,-0.25333,-0.04758,0.20575,0.108053,30.744,-817.8423,-817.834298,-817.833354,-817.875292,9
137994,C=C1CC(=C)S(=O)(=O)O1,2.3326,77.49,-0.25381,-0.0436,0.21021,0.10737,31.395,-817.843596,-817.835253,-817.834309,-817.877245,9
137995,C=C1CCCS(=O)(=O)O1,2.9638,77.16,-0.25519,0.00656,0.26175,0.13226,32.094,-819.057288,-819.048946,-819.048002,-819.090647,9
137996,[CH2]C1=C[C](C)OS1(=O)=O,3.3905,81.2,-0.23934,-0.05578,0.18356,0.106865,32.133,-817.859885,-817.851183,-817.850239,-817.893783,9
137997,CC1=CCCS(=O)(=O)O1,3.1324,76.4,-0.24901,0.01004,0.25905,0.131853,32.567,-819.068554,-819.060022,-819.059078,-819.101745,9
137998,CC1(C)CCS(=O)(=O)O1,4.4177,76.64,-0.28659,0.05376,0.34035,0.154389,35.244,-820.27305,-820.263919,-820.262975,-820.306922,9
137999,CC1CC=CS(=O)(=O)O1,-4.5625,76.46,-0.28136,-0.03104,0.25032,0.132003,32.392,-819.059223,-819.050784,-819.04984,-819.092311,9
138000,C=C1CC(C)OS1(=O)=O,4.2998,76.61,-0.28428,-0.03729,0.24699,0.131066,31.121,-819.052538,-819.044565,-819.043621,-819.085082,9
138001,CC1CC(C)S(=O)(=O)O1,2.6287,77.2,-0.28371,0.05789,0.3416,0.154729,35.009,-820.271821,-820.262431,-820.261487,-820.306584,9
138002,CC1CCCS(=O)(=O)O1,4.3442,76.56,-0.29069,0.05566,0.34635,0.156306,33.718,-820.27012,-820.261519,-820.260575,-820.303114,9
138003,Cc1c(Cl)cc2n1CC2,3.7037,89.95,-0.19664,0.04146,0.2381,0.134594,30.859,-786.343594,-786.334943,-786.333998,-786.378674,9
138004,Cc1c(Cl)cccc1Cl,-0.0538,95.94,-0.24946,-0.02295,0.22651,0.108746,30.825,-1190.672063,-1190.663662,-1190.662718,-1190.706268,9
138005,Cc1c(Cl)c(Cl)cn1C,-4.741,92.56,-0.21124,0.02328,0.23452,0.119125,33.553,-1207.8922010000001,-1207.882543,-1207.881599,-1207.927897,9
138006,Cc1c(Cl)c(Cl)cn1N,4.0447,89.28,-0.21332,0.01688,0.2302,0.108013,33.265,-1223.911082,-1223.901618,-1223.900674,-1223.946398,9
138007,C=Cn1ccc(Cl)c1C,-2.5163,93.68,-0.21051,-0.0111,0.19941,0.133977,32.562,-786.367775,-786.35898,-786.358036,-786.402425,9
138008,Cc1c(Cl)ccn1[CH][NH],-1.6391,89.55,-0.21605,-0.0307,0.18535,0.122957,31.33,-802.434005,-802.425437,-802.424493,-802.467733,9
138009,Cc1c(Cl)ccn1C=O,0.49,83.84,-0.2267,-0.04288,0.18382,0.110418,30.393,-822.331782,-822.323391,-822.322447,-822.365384,9
138010,C=Nn1ccc(Cl)c1C,-2.0414,91.43,-0.21456,-0.03419,0.18037,0.121798,31.57,-802.390644,-802.382062,-802.381117,-802.425063,9
138011,Cc1c(Cl)ccnc1N,1.0537,88.28,-0.21968,-0.01888,0.2008,0.123818,31.532,-802.467728,-802.459452,-802.458508,-802.500805,9
138012,Cc1c(Cl)cc[nH]c1=O,0.0683,84.65,-0.22149,-0.04488,0.17661,0.111533,30.115,-822.35248,-822.344284,-822.34334,-822.386115,9
138013,Cc1c(Cl)cc(N)n1C,3.375,88.8,-0.187,0.04154,0.22854,0.145253,35.417,-803.629536,-803.619617,-803.618673,-803.664663,9
138014,Cc1c(Cl)cc(N)n1N,-3.3372,85.95,-0.17218,0.04604,0.21822,0.134298,35.114,-819.650271,-819.640678,-819.639734,-819.684693,9
138015,Cc1c(Cl)cc(N)n1O,-3.4907,82.47,-0.18043,0.0318,0.21223,0.120688,34.787,-839.505834,-839.496031,-839.495087,-839.540884,9
138016,CC1=C([NH])OC=CC1Cl,-0.1903,86.35,-0.21934,-0.0515,0.16784,0.110583,30.317,-822.310766,-822.302552,-822.301608,-822.344241,9
138017,Cc1c(Cl)ccoc1=O,2.118,80.58,-0.24043,-0.06467,0.17576,0.09823,29.328,-842.214891,-842.206702,-842.205757,-842.24902,9
138018,Cc1c(Cl)cc(O)n1C,3.953,84.55,-0.18337,0.04239,0.22576,0.13193,32.882,-823.502552,-823.493274,-823.492329,-823.537385,9
138019,Cc1c(Cl)cc(O)n1N,3.005,81.19,-0.18433,0.03553,0.21986,0.122176,33.525,-839.529183,-839.520012,-839.519068,-839.563339,9
138020,Cc1c(Cl)cn2c1CC2,3.7971,89.79,-0.20222,0.04281,0.24503,0.134548,28.959,-786.341389,-786.333622,-786.332677,-786.374378,9
138021,Cc1c(Cl)cn(C)c1C,3.719,92.34,-0.19812,0.03884,0.23696,0.155865,35.893,-787.581995,-787.571722,-787.570778,-787.618137,9
138022,Cc1c(Cl)cncc1Cl,-0.0837,91.83,-0.26034,-0.04398,0.21636,0.09711,29.721,-1206.718931,-1206.710641,-1206.709697,-1206.75318,9
138023,Cc1c(Cl)cn(C)c1N,3.207,88.75,-0.19691,0.03897,0.23588,0.145037,35.587,-803.628425,-803.618289,-803.617344,-803.664317,9
138024,Cc1c(Cl)cn(C)c1O,-4.4666,84.53,-0.18605,0.04228,0.22833,0.131713,33.157,-823.501717,-823.49221,-823.491265,-823.536976,9
138025,Cc1c(Cl)c(N)cn1C,2.9215,88.86,-0.17818,0.04074,0.21892,0.144742,33.902,-803.627136,-803.617757,-803.616813,-803.66159,9
138026,Cc1c(Cl)c(N)cn1N,-2.7225,85.6,-0.18186,0.03651,0.21837,0.133878,35.55,-819.646527,-819.636557,-819.635613,-819.682039,9
138027,Cc1c(Cl)c(N)cn1O,2.0602,81.92,-0.18497,0.03468,0.21965,0.120483,35.103,-839.502284,-839.492353,-839.491409,-839.537535,9
138028,C=Cc1[nH]cc(Cl)c1C,1.9729,96.16,-0.19758,-0.01712,0.18046,0.133916,33.257,-786.377088,-786.368062,-786.367118,-786.411492,9
138029,C#Cc1[nH]cc(Cl)c1C,-1.9091,92.4,-0.20724,-0.00819,0.19905,0.109672,32.757,-785.148705,-785.13974,-785.138796,-785.1828,9
138030,Cc1c(Cl)c[nH]c1C#N,-1.9633,85.43,-0.23614,-0.03048,0.20566,0.099661,30.356,-801.25327,-801.244752,-801.243808,-801.28716,9
138031,Cc1c(Cl)c[nH]c1CN,3.9602,88.26,-0.1989,0.03666,0.23556,0.146686,34.403,-803.629018,-803.619537,-803.618593,-803.663967,9
138032,Cc1c(Cl)c[nH]c1CO,-1.9066,84.23,-0.20833,0.02411,0.23244,0.133914,33.714,-823.506911,-823.497535,-823.496591,-823.541937,9
138033,C=Cn1ncc(Cl)c1C,1.3879,89.8,-0.23015,-0.02518,0.20497,0.122595,31.189,-802.411898,-802.403346,-802.402402,-802.446017,9
138034,Cc1c(Cl)cnn1[CH][NH],-0.1513,85.79,-0.24213,-0.04177,0.20036,0.111233,30.118,-818.468716,-818.46028,-818.459336,-818.502519,9
138035,Cc1c(Cl)cnn1C=O,0.7318,79.75,-0.25382,-0.05623,0.19759,0.098969,29.075,-838.374368,-838.366149,-838.365205,-838.407949,9
138036,C=Nn1ncc(Cl)c1C,1.4431,87.42,-0.23564,-0.04705,0.18859,0.110158,30.366,-818.444365,-818.435777,-818.434833,-818.478645,9
138037,Cc1c(Cl)cn(N)c1C,2.8964,89.08,-0.20066,0.03169,0.23235,0.144814,35.601,-803.601319,-803.591259,-803.590315,-803.636966,9
138038,Cc1c(Cl)cnnc1N,0.3613,84.3,-0.23217,-0.04508,0.18709,0.111308,30.832,-818.483357,-818.475124,-818.474179,-818.51648,9
138039,Cc1c(Cl)cn(N)c1N,3.7108,85.61,-0.17662,0.04274,0.21936,0.134156,35.279,-819.647776,-819.63803,-819.637086,-819.682589,9
138040,Cc1c(Cl)cn[nH]c1=O,-1.1235,80.51,-0.24659,-0.06768,0.17891,0.099621,29.097,-838.378637,-838.370515,-838.369571,-838.4126,9
138041,Cc1c(Cl)cn(N)c1O,-3.6937,81.26,-0.18661,0.03821,0.22482,0.121917,33.88,-839.527046,-839.517668,-839.516724,-839.561628,9
138042,Cc1c(Cl)c(N)nn1C,1.9386,84.99,-0.19962,0.02266,0.22228,0.133771,34.391,-819.679286,-819.669452,-819.668507,-819.714756,9
138043,Cc1c(Cl)cn(O)c1C,-2.975,85.45,-0.20609,0.03061,0.2367,0.13145,35.112,-823.45738,-823.447388,-823.446443,-823.492964,9
138044,CC1=C([NH])ON=C[C]1Cl,1.6245,82.19,-0.24602,-0.07995,0.16607,0.097965,29.657,-838.318207,-838.310002,-838.309057,-838.351837,9
138045,Cc1c(Cl)cn(O)c1N,3.2867,81.81,-0.18607,0.03319,0.21926,0.120489,34.959,-839.502599,-839.492691,-839.491747,-839.537885,9
138046,C=Cc1occ(Cl)c1C,-0.8481,92.91,-0.2109,-0.03142,0.17948,0.121245,31.894,-806.247157,-806.238277,-806.237333,-806.281579,9
138047,C#Cc1occ(Cl)c1C,0.7253,88.32,-0.22158,-0.02783,0.19375,0.097138,31.232,-805.012881,-805.004243,-805.003299,-805.04675,9
138048,Cc1c(Cl)coc1C#N,3.2872,81.27,-0.25267,-0.05151,0.20116,0.087009,28.947,-821.114934,-821.106712,-821.105768,-821.148602,9
138049,Cc1c(Cl)coc1CN,-2.4628,83.9,-0.21747,0.01016,0.22763,0.133987,33.227,-823.493475,-823.484195,-823.483251,-823.528432,9
138050,Cc1c(Cl)coc1C=O,1.6266,81.22,-0.24798,-0.06666,0.18132,0.097467,27.7,-842.193295,-842.185601,-842.184657,-842.226319,9
138051,Cc1c(Cl)coc1CO,-0.3209,79.93,-0.22831,-0.00046,0.22785,0.121144,32.517,-843.372691,-843.363446,-843.362502,-843.408013,9
138052,Cc1c(Cl)c(O)cn1C,2.9017,84.47,-0.19095,0.03579,0.22674,0.132453,34.708,-823.505312,-823.495368,-823.494424,-823.541729,9
138053,Cc1c(Cl)c(O)cn1N,-2.7334,81.21,-0.19478,0.03161,0.22639,0.121544,34.336,-839.524786,-839.515154,-839.51421,-839.559916,9
138054,Cc1c(Cl)c(=O)[nH]n1C,-5.4966,82.39,-0.21578,-0.02148,0.1943,0.121788,32.517,-839.548351,-839.539338,-839.538394,-839.582424,9
138055,C=Cc1scc(Cl)c1C,-1.1506,106.17,-0.21954,-0.04376,0.17578,0.118222,33.57,-1129.226458,-1129.217274,-1129.216329,-1129.261544,9
138056,C#Cc1scc(Cl)c1C,-0.7411,103.45,-0.22691,-0.04405,0.18286,0.093792,33.137,-1127.999325,-1127.990196,-1127.989252,-1128.033973,9
138057,Cc1c(Cl)csc1C#N,3.0867,96.06,-0.25642,-0.06581,0.19061,0.083665,30.82,-1144.10249,-1144.093782,-1144.092838,-1144.136932,9
138058,Cc1c(Cl)csc1CN,-2.2456,99.46,-0.22199,-0.01006,0.21193,0.1306,35.1,-1146.478542,-1146.468774,-1146.46783,-1146.514205,9
138059,Cc1c(Cl)csc1C=O,-2.2708,95.95,-0.25076,-0.07495,0.17581,0.094385,31.538,-1165.17814,-1165.16921,-1165.168266,-1165.212831,9
138060,Cc1c(Cl)csc1CO,0.6636,95.01,-0.23505,-0.02414,0.21091,0.118031,34.282,-1166.357271,-1166.347664,-1166.34672,-1166.392776,9
138061,CC1(C)CN1C(=S)NN,-3.3134,95.37,-0.20868,-0.01765,0.19103,0.167349,38.444,-759.409542,-759.398893,-759.397949,-759.445579,9
138062,CC1C(C)N1C(=S)NN,2.6275,96.3,-0.2088,-0.0166,0.1922,0.167588,38.299,-759.409748,-759.398911,-759.397967,-759.446405,9
138063,CC1CCN1C(=S)NN,-4.2418,96.14,-0.20154,0.00485,0.20639,0.169156,36.686,-759.417892,-759.407529,-759.406585,-759.454296,9
138064,CC1(C)CN1C(=S)NO,4.1072,92.8,-0.22552,-0.02537,0.20015,0.153719,37.762,-779.26655,-779.256255,-779.255311,-779.302068,9
138065,CC1C(C)N1C(=S)NO,-3.7345,93.74,-0.22461,-0.02331,0.2013,0.153929,37.632,-779.266629,-779.256122,-779.255178,-779.302903,9
138066,CC1CCN1C(=S)NO,-5.3061,93.45,-0.22111,-0.00773,0.21338,0.155447,35.822,-779.274321,-779.264302,-779.263358,-779.310393,9
138067,CC1(C)CN1NC(N)=S,0.6371,95.36,-0.19844,-0.00208,0.19636,0.166103,39.376,-759.406001,-759.395284,-759.39434,-759.44201,9
138068,CC1C(C)N1NC(N)=S,1.5762,96.37,-0.1986,-0.00109,0.19751,0.166402,39.238,-759.407707,-759.396824,-759.39588,-759.444214,9
138069,CC1CCN1NC(N)=S,2.3309,95.85,-0.19313,-0.00021,0.19292,0.16801,36.858,-759.413894,-759.40386,-759.402916,-759.450256,9
138070,CC1(C)CN1S(C)(=O)=O,-3.1582,83.07,-0.26812,0.05885,0.32697,0.163509,38.748,-800.342117,-800.331612,-800.330667,-800.377822,9
138071,CC1(S(C)(=O)=O)CCN1,3.259,82.15,-0.23905,0.05231,0.29136,0.165094,37.546,-800.34656,-800.336432,-800.335488,-800.381747,9
138072,CC1C(C)N1S(C)(=O)=O,2.483,83.38,-0.26879,0.06838,0.33717,0.163753,38.49,-800.354313,-800.343644,-800.3427,-800.390547,9
138073,CC1CC(S(C)(=O)=O)N1,3.6134,83.18,-0.24052,0.05031,0.29083,0.165247,37.061,-800.346556,-800.336444,-800.335499,-800.382313,9
138074,CC1CCN1S(C)(=O)=O,3.1625,82.22,-0.26105,0.05606,0.31711,0.165318,36.691,-800.353979,-800.343916,-800.342972,-800.389417,9
138075,CC1(C)CN1S(N)(=O)=O,-4.5498,78.61,-0.26121,0.04856,0.30977,0.152952,38.045,-816.401287,-816.39112,-816.390176,-816.43649,9
138076,CC1(S(N)(=O)=O)CCN1,-1.6133,77.82,-0.23849,0.03544,0.27393,0.154293,37.196,-816.401121,-816.391258,-816.390313,-816.435949,9
138077,CC1C(C)N1S(N)(=O)=O,-1.2728,78.21,-0.25405,0.065,0.31905,0.153341,37.713,-816.398915,-816.388583,-816.387638,-816.434476,9
138078,CC1CC(S(N)(=O)=O)N1,-3.8352,79.15,-0.23796,0.05132,0.28928,0.154417,36.674,-816.3984,-816.388535,-816.387591,-816.433652,9
138079,CC1CCN1S(N)(=O)=O,2.7561,78.06,-0.25345,0.057,0.31045,0.154794,36.044,-816.408137,-816.398386,-816.397442,-816.443478,9
138080,CC1(S(=O)(=O)O)CCN1,-6.027,73.58,-0.2673,0.04642,0.31372,0.142812,34.869,-836.292298,-836.283043,-836.282099,-836.326426,9
138081,CC1CC(S(=O)(=O)O)N1,-6.3499,74.53,-0.26763,0.04266,0.31029,0.142911,34.472,-836.290967,-836.281691,-836.280747,-836.325678,9
138082,Cc1ccn2ccsc12,-1.1548,93.25,-0.18224,0.00081,0.18305,0.122929,28.02,-723.776393,-723.769361,-723.768416,-723.808068,9
138083,Cc1ccn2cnsc12,1.3286,88.8,-0.19545,-0.02005,0.1754,0.111433,26.753,-739.828737,-739.821907,-739.820963,-739.860306,9
138084,Cc1ccn2ncsc12,0.2598,89.42,-0.19703,-0.02337,0.17366,0.11127,26.811,-739.812344,-739.805516,-739.804572,-739.843904,9
138085,Cc1ccn2sccc12,0.6327,95.37,-0.18037,-0.01507,0.1653,0.122485,28.122,-723.763899,-723.756816,-723.755872,-723.795647,9
138086,Cc1ccn2scnc12,-1.1719,92.04,-0.19526,-0.03087,0.16439,0.110906,27.004,-739.81999,-739.81309,-739.812146,-739.851635,9
138087,Cc1ccn(C(N)=S)c1,2.6754,99.43,-0.21552,-0.04582,0.1697,0.134742,33.083,-741.041602,-741.032752,-741.031808,-741.075769,9
138088,CC1=CCN(C(N)=S)C1,-5.2609,97.1,-0.19288,0.00912,0.202,0.157128,33.337,-742.224665,-742.215606,-742.214662,-742.259132,9
138089,CC1(C)CN(C(N)=S)C1,4.3987,99.39,-0.19524,0.0079,0.20314,0.179571,38.136,-743.404011,-743.393667,-743.392722,-743.440083,9
138090,CC1CCN(C(N)=S)C1,4.3962,97.53,-0.19306,0.00895,0.20201,0.182407,35.913,-743.425579,-743.416043,-743.415099,-743.460465,9
138091,Cc1ccnc(C)c1Cl,0.0514,90.53,-0.24825,-0.02547,0.22278,0.134118,31.936,-786.410832,-786.402201,-786.401257,-786.444413,9
138092,Cc1cc(N)ccc1Cl,-3.0124,93.45,-0.20172,-0.00181,0.19991,0.134934,33.007,-786.411404,-786.402781,-786.401837,-786.44475,9
138093,Cc1cc(N)cc(Cl)c1,-3.0698,93.79,-0.19949,0.00258,0.20207,0.133602,32.053,-786.412001,-786.403322,-786.402378,-786.448615,9
138094,C=Cc1sc(C)cc1N,-0.9609,105.29,-0.18309,-0.02504,0.15805,0.143956,35.955,-724.965573,-724.955768,-724.954823,-725.000619,9
138095,Cc1cc(N)c(Cl)cn1,-0.2322,88.86,-0.22339,-0.0092,0.21419,0.122247,28.66,-802.466315,-802.458817,-802.457873,-802.498753,9
138096,Cc1cc(N)c(CN)s1,-0.7719,96.4,-0.17938,0.00682,0.1862,0.157438,36.547,-742.216102,-742.20625,-742.205306,-742.251006,9
138097,Cc1cc(N)c(C=O)s1,-2.9735,94.29,-0.20577,-0.04531,0.16046,0.119669,32.468,-760.919362,-760.910314,-760.90937,-760.953773,9
138098,Cc1cc(N)c(CO)s1,-1.3065,92.38,-0.19581,-0.0055,0.19031,0.144029,36.343,-762.092111,-762.082015,-762.081071,-762.12811,9
138099,CC1CCN(C)C(=S)N1,5.3092,98.91,-0.1913,0.01395,0.20525,0.182265,35.698,-743.424603,-743.41487,-743.413926,-743.460303,9
138100,Cc1ccnc(N)c1Cl,-0.4171,88.05,-0.20968,-0.01698,0.1927,0.122825,30.382,-802.47003,-802.461947,-802.461003,-802.503012,9
138101,Cc1cc(NC=N)cs1,1.6555,96.32,-0.19546,-0.00468,0.19078,0.133651,33.469,-741.024598,-741.01544,-741.014496,-741.059483,9
138102,Cc1cc(NC=N)ns1,-2.63,94.15,-0.21395,-0.02832,0.18563,0.121941,32.285,-757.087225,-757.078114,-757.07717,-757.122441,9
138103,Cc1cc(NC=N)sn1,-2.4033,91.97,-0.21721,-0.01621,0.201,0.12182,32.334,-757.082859,-757.074006,-757.073062,-757.116978,9
138104,Cc1cc(NC=O)cs1,-0.1897,91.15,-0.21186,-0.01455,0.19731,0.121408,32.194,-760.927526,-760.918619,-760.917675,-760.962198,9
138105,Cc1cc(NC=O)ns1,0.6275,86.39,-0.23286,-0.03202,0.20084,0.109974,30.798,-776.988184,-776.979497,-776.978552,-777.022879,9
138106,Cc1cc(NC=O)sn1,-0.2058,86.71,-0.23564,-0.03202,0.20362,0.109589,31.036,-776.983252,-776.97463,-776.973685,-777.017267,9
138107,C#Cc1sc(C)cc1N,0.8379,101.49,-0.18942,-0.02125,0.16817,0.120002,35.322,-723.738217,-723.728678,-723.727734,-723.772698,9
138108,Cc1cc(N)c(C#N)s1,4.2916,93.75,-0.2068,-0.03631,0.17049,0.10915,31.706,-739.844595,-739.835755,-739.834811,-739.878843,9
138109,C=C1CCNCS1(=O)=O,3.681,81.54,-0.23582,-0.02659,0.20923,0.145206,33.026,-799.162248,-799.153777,-799.152833,-799.195234,9
138110,CC1=CC(N)=CS1(=O)=O,5.8621,81.55,-0.2168,-0.05185,0.16495,0.118826,32.993,-797.975524,-797.966685,-797.965741,-798.009074,9
138111,CC1=CCNCS1(=O)=O,-4.5293,82.0,-0.24405,-0.01373,0.23032,0.143974,33.88,-799.160507,-799.151546,-799.150602,-799.19411,9
138112,CC1(C)CNCS1(=O)=O,-2.8693,81.33,-0.241,0.04598,0.28698,0.166879,36.617,-800.371076,-800.361475,-800.360531,-800.40556,9
138113,CC1C=CN(C)S1(=O)=O,0.14,80.44,-0.22285,0.0062,0.22905,0.142764,34.762,-799.169677,-799.160212,-799.159267,-799.204288,9
138114,CC1CC(N)=CS1(=O)=O,-6.0346,81.81,-0.22908,0.00475,0.23383,0.143885,35.392,-799.185474,-799.176203,-799.175259,-799.219472,9
138115,CC1CCN(C)S1(=O)=O,0.2659,81.34,-0.24473,0.05959,0.30432,0.167042,35.834,-800.3748,-800.36493,-800.363985,-800.409998,9
138116,CC1CCNCS1(=O)=O,-4.1262,81.85,-0.24107,0.05251,0.29358,0.168075,35.168,-800.370755,-800.361668,-800.360724,-800.404273,9
138117,Cc1c(CN)csc1N,1.3718,94.62,-0.19006,0.00854,0.1986,0.15662,37.321,-742.208991,-742.198833,-742.197889,-742.244264,9
138118,Cc1c(CN)csc1O,-1.3907,90.29,-0.2061,0.0018,0.2079,0.144043,36.361,-762.085969,-762.075959,-762.075015,-762.121161,9
138119,CC1C=CNC(=S)N1C,4.7671,97.36,-0.2014,-0.01846,0.18294,0.158502,34.302,-742.222844,-742.213588,-742.212644,-742.257439,9
138120,CC1CCNC(=S)N1C,-5.7893,98.76,-0.19062,0.01083,0.20145,0.182517,35.622,-743.421447,-743.411926,-743.410981,-743.456421,9
138121,CC1=CCNC(=S)N1N,-3.6559,95.13,-0.20757,-0.01934,0.18823,0.147271,31.966,-758.249156,-758.240711,-758.239767,-758.282441,9
138122,CC1(C)CNC(=S)N1N,-4.6166,94.03,-0.20225,0.01244,0.21469,0.168665,35.463,-759.453188,-759.443534,-759.44259,-759.490399,9
138123,CC1C=CNC(=S)N1N,3.6905,94.11,-0.20902,-0.02258,0.18644,0.147426,33.991,-758.248428,-758.239277,-758.238333,-758.282842,9
138124,CC1CCNC(=S)N1N,-4.5761,95.21,-0.19871,0.0039,0.20261,0.171254,35.393,-759.448932,-759.439378,-759.438434,-759.483844,9
138125,CC1=CCNC(=S)N1O,3.7773,92.54,-0.20582,-0.02629,0.17953,0.133627,33.326,-778.108848,-778.099904,-778.09896,-778.142892,9
138126,CC1(C)CNC(=S)N1O,4.4198,91.11,-0.21732,-0.00705,0.21027,0.156101,36.165,-779.310982,-779.301453,-779.300508,-779.345003,9
138127,CC1C=CNC(=S)N1O,4.0074,91.1,-0.21617,-0.02382,0.19235,0.133858,33.296,-778.109776,-778.100883,-778.099938,-778.143945,9
138128,CC1CCNC(=S)N1O,-4.804,92.29,-0.20967,0.00057,0.21024,0.157805,34.572,-779.310369,-779.301194,-779.30025,-779.344678,9
138129,C=C1CCNC(=S)NC1,5.0889,99.05,-0.19837,-0.00877,0.1896,0.160671,32.757,-742.212203,-742.203651,-742.202707,-742.246017,9
138130,CC1=C(C)NC(=S)NC1,-5.6157,101.41,-0.20091,-0.0134,0.18751,0.157864,33.278,-742.238479,-742.229518,-742.228574,-742.272642,9
138131,CC1=CCNC(=S)NC1,5.8973,97.29,-0.19442,-0.00706,0.18736,0.159247,34.243,-742.211528,-742.202405,-742.201461,-742.245916,9
138132,CC1(C)CNC(=S)NC1,6.2249,97.71,-0.19452,0.01111,0.20563,0.182128,36.587,-743.432051,-743.422462,-743.421517,-743.466473,9
138133,CC1CCNC(=S)NC1,5.489,99.22,-0.19582,-0.00578,0.19004,0.183985,34.783,-743.42441,-743.415321,-743.414376,-743.4586,9
138134,CC1(C)CNC(=S)NN1,6.2199,95.85,-0.19589,0.00521,0.2011,0.170362,36.15,-759.441813,-759.432377,-759.431433,-759.475918,9
138135,CC1CCNC(=S)NN1,5.6017,96.39,-0.19507,-0.00879,0.18628,0.172073,34.587,-759.432102,-759.423124,-759.42218,-759.466057,9
138136,CC1(C)CNC(=S)NO1,-5.4304,92.54,-0.20523,-0.00532,0.19991,0.15682,35.677,-779.305562,-779.296153,-779.295208,-779.339702,9
138137,CC1CCNC(=S)NO1,5.2511,92.51,-0.20445,-0.00367,0.20078,0.158145,34.46,-779.295615,-779.28652,-779.285575,-779.32993,9
138138,Cc1cc[nH]c(=O)c1Cl,-3.2956,84.43,-0.21761,-0.04503,0.17258,0.111598,30.064,-822.348844,-822.340722,-822.339778,-822.382102,9
138139,Cc1ccn(C(N)=S)n1,3.319,94.86,-0.22006,-0.04974,0.17032,0.123255,31.728,-757.096563,-757.087922,-757.086978,-757.130664,9
138140,Cc1ccnn1C(N)=S,-2.3927,92.41,-0.2182,-0.04919,0.16901,0.123787,31.284,-757.090348,-757.082041,-757.081096,-757.123947,9
138141,CC1=CCNN1C(N)=S,4.3291,99.72,-0.19104,-0.02059,0.17045,0.146556,34.126,-758.23133,-758.222278,-758.221334,-758.265541,9
138142,CC1C(C#N)N1C(N)=S,-1.0983,89.73,-0.2264,-0.03921,0.18719,0.121029,34.049,-757.050778,-757.041224,-757.04028,-757.086283,9
138143,CC1C(CN)N1C(N)=S,2.7822,95.56,-0.20274,-0.01369,0.18905,0.168193,38.341,-759.43269,-759.422027,-759.421083,-759.469304,9
138144,CC1C[CH][N]N1C(N)=S,-5.9054,96.09,-0.19209,-0.02615,0.16594,0.145942,33.769,-758.249239,-758.24019,-758.239246,-758.283705,9
138145,CC1CCN(C(N)=S)N1,-6.0158,95.47,-0.19249,0.01565,0.20814,0.170719,35.361,-759.449681,-759.440239,-759.439295,-759.484478,9
138146,CC1CCNN1C(N)=S,4.9128,94.68,-0.19463,0.00971,0.20434,0.170996,35.189,-759.445138,-759.435873,-759.434928,-759.479469,9
138147,Cc1cc(N)ncc1Cl,-2.5293,89.36,-0.20609,-0.01619,0.1899,0.12264,30.555,-802.468552,-802.460403,-802.459459,-802.501655,9
138148,C=CN1[SH]=C(C)C=C1[NH],1.7484,97.34,-0.19608,-0.02795,0.16813,0.132077,33.913,-740.986529,-740.977226,-740.976282,-741.021166,9
138149,CC1=[SH]N([CH][NH])C([NH])=C1,0.7475,94.1,-0.20861,-0.03923,0.16938,0.121142,32.641,-757.057649,-757.048652,-757.047708,-757.091958,9
138150,C=NNc1cc(C)sn1,0.7314,98.01,-0.2043,-0.01838,0.18592,0.120295,32.729,-757.048312,-757.039118,-757.038173,-757.083665,9
138151,CC1=[SH]N(C=O)C([NH])=C1,2.8675,88.54,-0.22213,-0.05205,0.17008,0.108771,31.608,-776.95551,-776.946681,-776.945737,-776.989783,9
138152,C=C1CC=NNC(=S)N1,-4.805,99.17,-0.21411,-0.04283,0.17128,0.124484,30.557,-757.04539,-757.03736,-757.036416,-757.078643,9
138153,C=C1C[C]([NH])NC(=S)N1,2.3356,100.27,-0.22478,-0.05079,0.17399,0.124646,30.957,-757.095206,-757.08709,-757.086146,-757.12861,9
138154,C=C1CCNNC(=S)N1,-4.9668,99.32,-0.20053,-0.02379,0.17674,0.148636,32.562,-758.226351,-758.21784,-758.216896,-758.260217,9
138155,CC1=CC=NNC(=S)N1,-4.1134,100.33,-0.21371,-0.08129,0.13242,0.123685,29.413,-757.053627,-757.045908,-757.044964,-757.086481,9
138156,CC1=CCN(N)C(=S)N1,3.9118,95.21,-0.20779,-0.01912,0.18867,0.146782,34.379,-758.253359,-758.243741,-758.242796,-758.289087,9
138157,CC1=CCNNC(=S)N1,-4.831,97.22,-0.20592,-0.02688,0.17904,0.148344,32.964,-758.24243,-758.233702,-758.232758,-758.276341,9
138158,CC1(C)CN(N)C(=S)N1,4.5671,94.72,-0.20557,0.00182,0.20739,0.169359,36.947,-759.453779,-759.443871,-759.442926,-759.48848,9
138159,CC1(C)CNNC(=S)N1,-6.1235,94.76,-0.19679,0.01024,0.20703,0.170396,36.099,-759.448974,-759.439594,-759.43865,-759.483202,9
138160,CC1CC=NNC(=S)N1,5.3486,96.44,-0.20684,-0.03642,0.17042,0.147953,32.527,-758.249029,-758.240373,-758.239429,-758.283051,9
138161,CC1C[C]([NH])NC(=S)N1,2.9824,95.56,-0.2148,-0.03198,0.18282,0.148275,32.782,-758.298874,-758.290236,-758.289292,-758.332723,9
138162,CC1CCN(N)C(=S)N1,4.6582,95.49,-0.19826,0.00672,0.20498,0.171076,35.528,-759.451601,-759.441953,-759.441008,-759.486598,9
138163,CC1CCNNC(=S)N1,5.2051,94.52,-0.2014,-0.01425,0.18715,0.172424,34.14,-759.438438,-759.429585,-759.428641,-759.472302,9
138164,C=N[N]C1=[SH]NC(C)=C1,3.9986,106.01,-0.1852,-0.03155,0.15365,0.119154,31.756,-757.031002,-757.022185,-757.02124,-757.065223,9
138165,CC1=C(CN)N[SH]=C1[NH],4.1987,93.86,-0.19399,-0.01362,0.18037,0.145309,35.431,-758.248549,-758.238927,-758.237982,-758.283404,9
138166,Cc1c(CN)[nH]sc1=O,6.2319,88.35,-0.20707,-0.02083,0.18624,0.132936,34.733,-778.154041,-778.144337,-778.143393,-778.189487,9
138167,C=NN1[SH]=C(C)C=C1[NH],-1.8736,97.59,-0.20508,-0.04205,0.16303,0.119906,33.03,-757.022033,-757.012973,-757.012029,-757.056261,9
138168,CC1=[SH]N(C)C([N]N)=C1,1.5893,96.88,-0.17194,-0.01686,0.15508,0.143532,36.147,-758.213707,-758.203318,-758.202373,-758.249687,9
138169,C=C1CC=NNS1(=O)=O,-2.8561,75.99,-0.247,-0.03752,0.20948,0.108263,31.444,-813.990851,-813.982364,-813.98142,-814.024528,9
138170,C=C1C[C]([NH])NS1(=O)=O,1.136,77.06,-0.26557,-0.04053,0.22504,0.108592,31.692,-814.028193,-814.019742,-814.018798,-814.061822,9
138171,C=C1CCNNS1(=O)=O,3.7813,77.82,-0.24587,-0.02678,0.21909,0.133667,32.486,-815.187155,-815.178882,-815.177937,-815.219878,9
138172,C[C]1C=C([NH])NS1(=O)=O,0.9582,78.51,-0.26573,-0.06419,0.20154,0.107882,30.542,-814.040977,-814.032741,-814.031797,-814.074011,9
138173,CC1=CCN(N)S1(=O)=O,-0.9825,77.97,-0.25447,-0.02268,0.23179,0.132059,33.975,-815.192973,-815.183775,-815.182831,-815.227097,9
138174,CC1=CCNNS1(=O)=O,-4.319,77.88,-0.26009,-0.01832,0.24177,0.13281,32.883,-815.186732,-815.178127,-815.177182,-815.219892,9
138175,CC1(C)[CH][N]NS1(=O)=O,3.2018,75.39,-0.26258,-0.02875,0.23383,0.130924,34.309,-815.207588,-815.198534,-815.19759,-815.240991,9
138176,CC1(C)CN(N)S1(=O)=O,1.7243,79.12,-0.25772,0.03789,0.29561,0.154366,37.052,-816.388537,-816.378662,-816.377718,-816.422822,9
138177,CC1(C)CNNS1(=O)=O,4.1983,77.71,-0.25702,0.04038,0.2974,0.155407,35.595,-816.389404,-816.380228,-816.379284,-816.422922,9
138178,CC1C=CN(N)S1(=O)=O,1.063,77.54,-0.23276,0.00268,0.23544,0.132147,33.989,-815.194087,-815.185072,-815.184128,-815.227976,9
138179,C[C]1[N]NS(=O)(=O)C1C,3.7257,76.88,-0.25489,-0.02201,0.23288,0.131022,34.071,-815.215017,-815.205865,-815.204921,-815.248953,9
138180,CC1C(CN)NS1(=O)=O,-4.4376,77.65,-0.24315,0.04535,0.2885,0.155663,36.039,-816.405788,-816.39609,-816.395146,-816.440711,9
138181,CC1CC=NNS1(=O)=O,3.4723,75.29,-0.24695,-0.01365,0.2333,0.131909,33.33,-815.206402,-815.197476,-815.196531,-815.240176,9
138182,CC1C[C]([NH])NS1(=O)=O,-0.9298,76.96,-0.26461,0.00574,0.27035,0.132166,33.659,-815.246152,-815.237127,-815.236183,-815.280251,9
138183,CC1CCN(N)S1(=O)=O,2.1788,78.32,-0.25479,0.05036,0.30515,0.156336,35.177,-816.397565,-816.388278,-816.387334,-816.431976,9
138184,CC1CCNNS1(=O)=O,4.2671,76.88,-0.24455,0.0542,0.29875,0.156949,34.609,-816.399108,-816.390253,-816.389309,-816.4323,9
138185,Cc1c(CN)nsc1O,0.1595,86.24,-0.22538,-0.00887,0.21651,0.132724,34.993,-778.14263,-778.132879,-778.131935,-778.1776,9
138186,CC1=CC([N]N)=[SH]N1C,-3.2399,99.26,-0.16856,-0.01145,0.15711,0.143864,36.084,-758.21136,-758.201412,-758.200468,-758.246281,9
138187,CC1CCN(C(N)=S)O1,4.9938,92.63,-0.19066,0.00346,0.19412,0.156893,35.075,-779.292166,-779.282544,-779.2816,-779.327797,9
138188,CC1=CCN(O)C(=S)N1,4.9118,92.07,-0.2151,-0.01976,0.19534,0.133507,33.531,-778.114346,-778.105161,-778.104217,-778.149064,9
138189,CC1(C)CN(O)C(=S)N1,-5.3215,91.95,-0.21735,-0.00781,0.20954,0.155943,36.199,-779.310277,-779.30072,-779.299776,-779.344451,9
138190,CC1CCN(O)C(=S)N1,5.7933,91.54,-0.20811,0.00709,0.2152,0.157725,34.654,-779.309975,-779.30072,-779.299776,-779.344534,9
138191,CC1=[SH]N(C)C([N]O)=C1,1.8336,92.24,-0.16904,-0.01891,0.15013,0.130252,33.754,-778.079024,-778.069344,-778.0684,-778.115318,9
138192,C=C1CC=NOS1(=O)=O,-3.9145,71.67,-0.28918,-0.05416,0.23502,0.095641,30.066,-833.848114,-833.840066,-833.839122,-833.881893,9
138193,CC1=CCN(O)S1(=O)=O,-0.7453,75.04,-0.25593,-0.02577,0.23016,0.118604,33.674,-835.046659,-835.03747,-835.036526,-835.080787,9
138194,CC1(C)C=NOS1(=O)=O,-5.3483,71.58,-0.28968,-0.0435,0.24618,0.117962,33.481,-835.071536,-835.062571,-835.061627,-835.10507,9
138195,CC1(C)CN(O)S1(=O)=O,-2.025,76.12,-0.25682,0.0341,0.29092,0.140906,36.75,-836.243409,-836.233521,-836.232577,-836.277779,9
138196,CC1C=CN(O)S1(=O)=O,2.8536,73.96,-0.24931,-0.01622,0.23309,0.118637,33.362,-835.04816,-835.039312,-835.038368,-835.081746,9
138197,CC1=NOS(=O)(=O)C1C,4.9034,72.84,-0.28264,-0.03596,0.24668,0.118133,33.247,-835.079533,-835.07051,-835.069566,-835.11356,9
138198,CC1C(CN)OS1(=O)=O,-4.5385,73.8,-0.25275,0.03403,0.28678,0.143125,35.121,-836.29118,-836.281482,-836.280538,-836.326322,9
138199,CC1CC=NOS1(=O)=O,-5.222,71.63,-0.28714,-0.04631,0.24083,0.119417,31.879,-835.06421,-835.05578,-835.054836,-835.097557,9
138200,CC1CCN(O)S1(=O)=O,-1.58,75.68,-0.25507,0.035,0.29007,0.14281,34.96,-836.253627,-836.24426,-836.243316,-836.288325,9
138201,CC1=CC([N]O)=[SH]N1C,-3.3355,94.11,-0.17735,-0.01307,0.16428,0.13102,35.423,-778.077198,-778.067408,-778.066464,-778.111961,9
138202,Cc1cc(C2CC2)ns1,-1.0079,95.16,-0.23121,-0.02242,0.20879,0.144957,32.486,-724.953799,-724.944934,-724.943989,-724.988868,9
138203,Cc1cc(C2CN2)ns1,-0.6128,91.15,-0.23706,-0.02126,0.2158,0.133688,31.595,-740.992487,-740.98379,-740.982846,-741.027171,9
138204,Cc1cc(C2CO2)ns1,-0.9293,87.15,-0.24656,-0.03002,0.21654,0.120865,30.798,-760.873215,-760.864633,-760.863689,-760.907798,9
138205,Cc1cc(C(=N)N)ns1,0.3139,90.04,-0.22922,-0.03863,0.19059,0.121243,31.458,-757.093778,-757.085142,-757.084198,-757.128058,9
138206,Cc1cc(C(N)=O)ns1,-2.0006,84.29,-0.25093,-0.04963,0.2013,0.109556,32.186,-776.997658,-776.988599,-776.987655,-777.03258,9
138207,Cc1cc(N2CC2)ns1,-0.7998,96.03,-0.19323,-0.00685,0.18638,0.132369,30.135,-740.976663,-740.968341,-740.967396,-741.010787,9
138208,Cc1cc([N+](=O)[O-])ns1,5.5354,78.93,-0.28845,-0.09226,0.19619,0.085144,28.575,-812.807953,-812.799723,-812.798778,-812.842532,9
138209,C=Cc1sc(N)cc1C,-1.8304,106.12,-0.17985,-0.01975,0.1601,0.144049,35.895,-724.960401,-724.950706,-724.949762,-724.995776,9
138210,C#Cc1sc(N)cc1C,-2.1895,102.34,-0.18732,-0.01622,0.1711,0.119734,35.541,-723.734351,-723.724756,-723.723812,-723.76873,9
138211,Cc1cc(N)sc1C#N,5.9524,94.89,-0.21164,-0.03592,0.17572,0.109719,33.186,-739.840781,-739.831637,-739.830693,-739.874947,9
138212,Cc1cc(N)sc1CN,-2.3633,96.25,-0.1868,0.00943,0.19623,0.156629,37.377,-742.21024,-742.199956,-742.199011,-742.246094,9
138213,Cc1cc(N)sc1CO,2.6047,92.74,-0.19021,0.00304,0.19325,0.143914,36.582,-762.089751,-762.079646,-762.078702,-762.125132,9
138214,C=C1CCNS(=O)(=O)C1,-3.5846,80.74,-0.26416,-0.00562,0.25854,0.145092,32.908,-799.173198,-799.164839,-799.163895,-799.20612,9
138215,CC1=C(C)NS(=O)(=O)C1,4.762,81.73,-0.22419,0.01135,0.23554,0.142456,35.228,-799.184614,-799.175092,-799.174148,-799.21927,9
138216,CC1=CCNS(=O)(=O)C1,-4.7677,79.87,-0.26133,0.00126,0.26259,0.144312,33.572,-799.177376,-799.168622,-799.167677,-799.210884,9
138217,CC1(C)CNS(=O)(=O)C1,5.481,80.18,-0.2701,0.04552,0.31562,0.167002,36.195,-800.378854,-800.36953,-800.368586,-800.413085,9
138218,CC1CCNS(=O)(=O)C1,4.4116,79.94,-0.26955,0.04828,0.31783,0.168805,34.72,-800.381927,-800.373151,-800.372207,-800.415027,9
138219,C=C1CCNS(=O)(=O)N1,3.9551,77.1,-0.2403,0.00361,0.24391,0.133951,32.169,-815.224979,-815.216836,-815.215892,-815.257764,9
138220,C[C]1C=C([NH])S(=O)(=O)N1,4.8595,79.92,-0.2463,-0.06501,0.18129,0.108049,32.288,-814.032902,-814.024161,-814.023217,-814.066617,9
138221,CC1=CC(N)S(=O)(=O)N1,4.6,78.1,-0.2309,0.00376,0.23466,0.131522,35.009,-815.224647,-815.21519,-815.214246,-815.259208,9
138222,CC1=CCNS(=O)(=O)N1,4.5427,75.98,-0.22719,0.01386,0.24105,0.13297,33.254,-815.230154,-815.221488,-815.220544,-815.263426,9
138223,CC1(C)CNS(=O)(=O)N1,-5.4392,76.11,-0.27047,0.04845,0.31892,0.155604,35.625,-816.429178,-816.419974,-816.41903,-816.463056,9
138224,CC1CC(N)S(=O)(=O)N1,4.8026,78.02,-0.25213,0.05095,0.30308,0.155994,35.814,-816.423625,-816.414154,-816.41321,-816.458125,9
138225,CC1CCNS(=O)(=O)N1,4.6661,76.06,-0.25841,0.05031,0.30872,0.15761,34.02,-816.428717,-816.420128,-816.419184,-816.461631,9
138226,CC1=CC(N)S(=O)(=O)O1,3.7162,73.97,-0.24527,-0.00286,0.24241,0.119104,33.898,-835.10885,-835.09959,-835.098645,-835.143393,9
138227,CC1(C)CNS(=O)(=O)O1,5.1309,72.48,-0.28566,0.04075,0.32641,0.143182,34.406,-836.316987,-836.308,-836.307056,-836.350981,9
138228,CC1CC(N)S(=O)(=O)O1,3.7463,73.98,-0.2606,0.05012,0.31072,0.143659,34.727,-836.311902,-836.302593,-836.301649,-836.346711,9
138229,CC1CCNS(=O)(=O)O1,-4.7093,73.2,-0.27802,0.05515,0.33317,0.144978,33.011,-836.320377,-836.311931,-836.310987,-836.353296,9
138230,CC1(S(C)(=O)=O)CCO1,-2.3417,78.43,-0.25383,0.04598,0.29981,0.152409,36.67,-820.23032,-820.220308,-820.219363,-820.265286,9
138231,CC1CC(S(C)(=O)=O)O1,2.7009,79.46,-0.25624,0.0429,0.29914,0.152568,36.15,-820.230972,-820.220968,-820.220024,-820.26653,9
138232,CC1(S(N)(=O)=O)CCO1,3.3914,74.13,-0.26165,0.04572,0.30737,0.142007,35.862,-836.285677,-836.276054,-836.27511,-836.320126,9
138233,CC1CC(S(N)(=O)=O)O1,3.7371,75.17,-0.26363,0.04348,0.30711,0.142233,35.343,-836.286004,-836.276411,-836.275467,-836.320935,9
138234,Cc1cc(O)ccc1Cl,1.6022,88.03,-0.21885,-0.00882,0.21003,0.122559,31.65,-806.289263,-806.280936,-806.279992,-806.322426,9
138235,Cc1cc(O)cc(Cl)c1,1.0424,88.68,-0.22707,-0.00826,0.21881,0.122184,29.799,-806.29025,-806.282565,-806.281621,-806.322835,9
138236,C=Cc1sc(C)cc1O,0.3135,99.7,-0.19919,-0.03076,0.16843,0.132008,34.226,-744.842842,-744.833565,-744.832621,-744.877251,9
138237,C=COc1csc(C)c1,-0.3408,91.89,-0.22081,-0.00903,0.21178,0.131366,33.49,-744.826737,-744.817501,-744.816557,-744.862126,9
138238,Cc1cc(=O)c(Cl)c[nH]1,-5.8803,84.94,-0.22136,-0.02207,0.19929,0.111392,30.552,-822.335369,-822.327078,-822.326133,-822.368823,9
138239,Cc1cc(=O)c(Cl)co1,-4.3742,80.31,-0.24752,-0.04532,0.2022,0.098563,29.271,-842.199473,-842.191424,-842.19048,-842.232765,9
138240,Cc1cc(O)c(CN)s1,-1.4393,91.77,-0.19073,0.00302,0.19375,0.145457,34.656,-762.098798,-762.089414,-762.08847,-762.133379,9
138241,C=COc1cc(C)sn1,1.7513,93.35,-0.22045,-0.02636,0.19409,0.119767,32.41,-760.891278,-760.882048,-760.881104,-760.92709,9
138242,Cc1cc(O)c(CO)s1,-0.5999,87.59,-0.20172,-0.00665,0.19507,0.132671,34.146,-781.975386,-781.966066,-781.965121,-782.009994,9
138243,C=COc1cc(C)ns1,-1.6543,92.25,-0.23266,-0.01998,0.21268,0.119614,32.473,-760.880234,-760.871182,-760.870238,-760.915188,9
138244,Cc1ccoc(=O)c1Cl,1.2933,80.39,-0.23614,-0.06515,0.17099,0.098286,29.302,-842.211243,-842.203144,-842.2022,-842.244729,9
138245,Cc1cc(OC=O)cs1,0.5807,85.62,-0.22465,-0.02013,0.20452,0.108466,31.082,-780.797806,-780.789008,-780.788064,-780.833424,9
138246,C#Cc1sc(C)cc1O,0.5445,96.83,-0.20422,-0.02914,0.17508,0.107705,33.87,-743.616377,-743.607149,-743.606204,-743.650744,9
138247,Cc1cc(O)c(C#N)s1,4.2827,89.23,-0.23283,-0.04969,0.18314,0.097757,31.386,-759.720929,-759.712163,-759.711219,-759.755188,9
138248,C=C1C=COCS1(=O)=O,-2.8729,78.95,-0.23999,-0.05234,0.18765,0.108589,30.646,-817.833275,-817.825231,-817.824287,-817.865978,9
138249,C=C1CC(=O)CS1(=O)=O,1.0804,74.97,-0.27182,-0.05781,0.21401,0.107025,31.468,-817.858687,-817.850258,-817.849313,-817.892469,9
138250,C=C1CCOCS1(=O)=O,3.589,78.01,-0.26225,-0.03182,0.23043,0.132249,32.09,-819.033548,-819.025192,-819.024248,-819.06651,9
138251,CC1=CC(=O)CS1(=O)=O,0.2273,76.82,-0.27178,-0.0855,0.18628,0.107251,31.718,-817.87489,-817.866195,-817.865251,-817.908786,9
138252,CC1=CC(O)CS1(=O)=O,-1.3971,76.92,-0.27441,-0.03052,0.24389,0.131167,33.921,-819.052965,-819.043849,-819.042905,-819.087155,9
138253,CC1=CCOCS1(=O)=O,-3.0582,78.33,-0.26326,-0.02294,0.24032,0.131401,32.829,-819.037173,-819.028344,-819.0274,-819.070811,9
138254,CC1(C)C(O)CS1(=O)=O,-4.0363,78.28,-0.27236,0.0425,0.31486,0.152584,37.57,-820.240473,-820.230431,-820.229487,-820.27521,9
138255,CC1(C)COCS1(=O)=O,2.902,77.94,-0.26492,0.03431,0.29923,0.153991,35.72,-820.245823,-820.236341,-820.235397,-820.279953,9
138256,CC1C=COCS1(=O)=O,-2.3332,76.09,-0.24546,0.00483,0.25029,0.131775,32.683,-819.040113,-819.031448,-819.030503,-819.073503,9
138257,C=C1OCS(=O)(=O)C1C,-2.4713,78.13,-0.24174,0.00458,0.24632,0.130499,33.579,-819.03972,-819.030696,-819.029752,-819.073863,9
138258,CC1C(C)(O)CS1(=O)=O,-5.2156,78.37,-0.27446,0.03703,0.31149,0.152397,37.544,-820.243183,-820.233187,-820.232243,-820.277937,9
138259,CC1C(CO)CS1(=O)=O,-1.9702,77.8,-0.26912,0.0362,0.30532,0.154331,35.682,-820.237019,-820.227531,-820.226586,-820.271146,9
138260,CC1CC(=O)CS1(=O)=O,-0.8782,75.03,-0.26815,-0.04833,0.21982,0.130511,33.431,-819.075409,-819.066413,-819.065469,-819.109729,9
138261,CC1CC(O)CS1(=O)=O,-3.628,78.24,-0.27574,0.04172,0.31746,0.154616,35.685,-820.256927,-820.247426,-820.246482,-820.291752,9
138262,CC1CCOCS1(=O)=O,-2.7635,78.26,-0.25747,0.0515,0.30897,0.155484,34.177,-820.248372,-820.239407,-820.238463,-820.281886,9
138263,Cc1c(CO)csc1O,-1.6746,86.41,-0.20662,-0.0012,0.20542,0.130507,33.922,-781.963659,-781.954082,-781.953138,-781.999567,9
138264,CC1=CCON1C(N)=S,-4.3013,95.94,-0.19438,-0.01395,0.18043,0.13219,34.437,-778.096898,-778.087064,-778.08612,-778.133375,9
138265,CC1C(C=O)N1C(N)=S,1.0615,89.38,-0.21567,-0.04471,0.17096,0.131676,34.827,-778.123449,-778.113645,-778.112701,-778.159084,9
138266,CC1C(CO)N1C(N)=S,1.5707,91.71,-0.20774,-0.01917,0.18857,0.155504,37.54,-779.311213,-779.3007,-779.299756,-779.347802,9
138267,CC1CC(=O)N1C(N)=S,2.6739,89.51,-0.21735,-0.0446,0.17275,0.133845,33.449,-778.1813,-778.172205,-778.17126,-778.215682,9
138268,CC1CCON1C(N)=S,-4.0235,91.04,-0.20167,0.00434,0.20601,0.157173,35.125,-779.305081,-779.295604,-779.294659,-779.340008,9
138269,Cc1cc(=O)[nH]cc1Cl,-2.2593,84.52,-0.21847,-0.04543,0.17304,0.111628,30.135,-822.347754,-822.339713,-822.338768,-822.380809,9
138270,C=CN1[SH]=C(C)[CH]C1=O,-2.93,92.81,-0.21573,-0.04355,0.17218,0.11995,32.844,-760.900413,-760.891322,-760.890378,-760.93483,9
138271,CC1=[SH]N([CH][NH])C(=O)[CH]1,-2.4525,88.09,-0.2284,-0.05022,0.17818,0.10929,31.402,-776.966507,-776.95774,-776.956795,-777.000601,9
138272,C=C1CC(=O)NC(=S)N1,-2.9109,95.22,-0.23055,-0.06155,0.169,0.112063,28.105,-776.996179,-776.988903,-776.987959,-777.028698,9
138273,C=C1CCONC(=S)N1,4.5817,96.31,-0.21357,-0.03568,0.17789,0.135483,31.667,-778.093332,-778.085135,-778.084191,-778.126522,9
138274,CC1=CCONC(=S)N1,-4.6569,95.42,-0.21118,-0.0366,0.17458,0.134982,32.172,-778.098301,-778.089752,-778.088807,-778.131944,9
138275,CC1(C)CONC(=S)N1,5.5081,92.51,-0.2069,-0.0079,0.199,0.15711,35.377,-779.303779,-779.294567,-779.293623,-779.337762,9
138276,CC1CC(=O)NC(=S)N1,3.1971,90.09,-0.22005,-0.04355,0.1765,0.136,31.793,-778.200543,-778.192057,-778.191113,-778.234329,9
138277,CC1CCONC(=S)N1,5.4676,92.08,-0.20478,-0.00595,0.19883,0.158221,34.328,-779.292868,-779.283809,-779.282865,-779.327006,9
138278,CC1=C(C=O)N[SH]=C1[NH],-0.1524,90.71,-0.21466,-0.08445,0.13021,0.108595,32.305,-776.941466,-776.932551,-776.931607,-776.975516,9
138279,CC1=C(CO)N[SH]=C1[NH],2.1946,89.75,-0.20261,-0.02345,0.17916,0.132586,34.644,-778.125675,-778.116197,-778.115252,-778.160516,9
138280,C=NN1[SH]=C(C)[CH]C1=O,2.9969,89.31,-0.22339,-0.04491,0.17848,0.107906,31.841,-776.922256,-776.913335,-776.912391,-776.956514,9
138281,C=C1CC(=O)NS1(=O)=O,-0.272,71.76,-0.2798,-0.04733,0.23247,0.096461,30.649,-833.931246,-833.922991,-833.922047,-833.964763,9
138282,C=C1CCONS1(=O)=O,-3.6474,74.83,-0.27285,-0.03528,0.23757,0.120292,31.551,-835.038254,-835.030122,-835.029178,-835.070929,9
138283,CC1=CC(=O)NS1(=O)=O,-0.4973,72.08,-0.28472,-0.07877,0.20595,0.095759,29.482,-833.94087,-833.932928,-833.931984,-833.973583,9
138284,CC1=CCONS1(=O)=O,-2.5929,74.66,-0.27499,-0.02961,0.24538,0.119428,32.295,-835.041446,-835.032845,-835.031901,-835.074761,9
138285,CC1(C)CONS1(=O)=O,4.3853,74.39,-0.28403,0.02112,0.30515,0.142194,35.009,-836.24991,-836.240706,-836.239761,-836.283724,9
138286,CC1C(CO)NS1(=O)=O,-2.6896,73.84,-0.26945,0.03932,0.30877,0.143171,34.903,-836.2882,-836.278782,-836.277837,-836.323052,9
138287,CC1CC(=O)NS1(=O)=O,0.1546,71.65,-0.27619,-0.00675,0.26944,0.120059,32.573,-835.149005,-835.140213,-835.139269,-835.182942,9
138288,CC1CCONS1(=O)=O,4.3808,74.27,-0.27141,0.03997,0.31138,0.1436,33.642,-836.25062,-836.241932,-836.240988,-836.283727,9
138289,Cc1cc(=O)occ1Cl,3.2512,80.36,-0.23855,-0.06565,0.1729,0.098359,29.385,-842.210862,-842.202885,-842.201941,-842.243985,9
138290,C=Cc1sc(O)cc1C,0.333,100.16,-0.19042,-0.02925,0.16117,0.130956,33.093,-744.838423,-744.829474,-744.82853,-744.872424,9
138291,C#Cc1sc(O)cc1C,0.7151,96.37,-0.19995,-0.02249,0.17746,0.107155,34.424,-743.609416,-743.599952,-743.599008,-743.643838,9
138292,Cc1cc(O)sc1C#N,4.3703,88.98,-0.22619,-0.04686,0.17933,0.096998,29.988,-759.713942,-759.705714,-759.70477,-759.747183,9
138293,Cc1cc(O)sc1CN,1.582,92.03,-0.19311,0.01147,0.20458,0.143954,36.29,-762.086112,-762.076035,-762.075091,-762.121572,9
138294,Cc1cc(O)sc1CO,-1.2817,87.6,-0.20382,-0.00205,0.20177,0.131239,35.596,-781.965326,-781.955287,-781.954343,-782.000888,9
138295,C=Cn1sc(=O)cc1C,-4.122,96.12,-0.21278,-0.04427,0.16851,0.120148,33.073,-760.896169,-760.887198,-760.886254,-760.930238,9
138296,Cc1cc(=O)sn1[CH][NH],3.7883,90.37,-0.22848,-0.0509,0.17758,0.109323,31.667,-776.957721,-776.949025,-776.948081,-776.991565,9
138297,C=Nn1sc(=O)cc1C,-3.7668,94.59,-0.2224,-0.05512,0.16728,0.10786,32.232,-776.927767,-776.91892,-776.917976,-776.961661,9
138298,C=C1CC(=O)S(=O)(=O)C1,5.4052,77.27,-0.2532,-0.07175,0.18145,0.10702,31.584,-817.852775,-817.844203,-817.843259,-817.886717,9
138299,C=C1CCOS(=O)(=O)C1,4.7946,77.02,-0.2708,-0.01295,0.25785,0.132834,31.698,-819.058931,-819.050801,-819.049857,-819.091718,9
138300,CC1=C(C)OS(=O)(=O)C1,5.0468,76.81,-0.23633,0.00526,0.24159,0.129172,28.39,-819.065873,-819.0586,-819.057656,-819.097854,9
138301,CC1=CC(=O)S(=O)(=O)C1,7.0442,78.33,-0.25366,-0.08907,0.16459,0.10704,31.864,-817.869304,-817.860472,-817.859528,-817.903613,9
138302,CC1=CC(O)S(=O)(=O)C1,3.9789,77.5,-0.27636,-0.01579,0.26057,0.130306,34.224,-819.054666,-819.045406,-819.044462,-819.089338,9
138303,CC1=CCOS(=O)(=O)C1,-5.0344,76.35,-0.26689,-0.00487,0.26202,0.1319,32.428,-819.062336,-819.053805,-819.052861,-819.095588,9
138304,CC1(C)COS(=O)(=O)C1,5.5848,76.65,-0.29068,0.04908,0.33976,0.154536,35.124,-820.264747,-820.255532,-820.254588,-820.299497,9
138305,CC1CC(=O)S(=O)(=O)C1,5.494,75.97,-0.25257,-0.06587,0.1867,0.130875,33.32,-819.063207,-819.054213,-819.053269,-819.097306,9
138306,CC1CC(O)S(=O)(=O)C1,3.7727,78.24,-0.27177,0.04988,0.32165,0.154634,35.444,-820.25947,-820.250065,-820.249121,-820.294194,9
138307,CC1CCOS(=O)(=O)C1,-5.2526,77.27,-0.29996,0.05936,0.35932,0.156337,33.644,-820.270777,-820.262151,-820.261206,-820.30389,9
138308,C=C1CC(=O)S(=O)(=O)N1,4.9679,73.84,-0.24859,-0.07652,0.17207,0.095443,31.268,-833.906188,-833.897625,-833.896681,-833.940517,9
138309,C=C1CCOS(=O)(=O)N1,4.4529,73.5,-0.24694,-0.00219,0.24475,0.12142,31.176,-835.106709,-835.098731,-835.097787,-835.139376,9
138310,CC1=CC(=O)S(=O)(=O)N1,-6.8199,75.56,-0.25705,-0.08029,0.17676,0.09524,31.948,-833.927989,-833.919095,-833.918151,-833.961994,9
138311,CC1=CC(O)S(=O)(=O)N1,3.1959,74.15,-0.24594,-0.00928,0.23666,0.118984,33.877,-835.104913,-835.095773,-835.094829,-835.139014,9
138312,CC1=CCOS(=O)(=O)N1,4.7729,72.43,-0.24415,0.00311,0.24726,0.120697,31.87,-835.113575,-835.105264,-835.104319,-835.146506,9
138313,CC1(C)COS(=O)(=O)N1,5.6955,72.7,-0.28472,0.04846,0.33318,0.14321,34.436,-836.312696,-836.303688,-836.302743,-836.346487,9
138314,CC1CC(=O)S(=O)(=O)N1,-6.0409,72.92,-0.25874,-0.06742,0.19132,0.119569,32.644,-835.113619,-835.104783,-835.103839,-835.147586,9
138315,CC1CC(O)S(=O)(=O)N1,3.8389,73.33,-0.2699,0.05103,0.32093,0.143909,34.508,-836.308621,-836.299555,-836.298611,-836.342682,9
138316,CC1CCOS(=O)(=O)N1,5.2423,72.56,-0.26685,0.04842,0.31527,0.144993,33.083,-836.311262,-836.302804,-836.30186,-836.344107,9
138317,C=CC1(C)CCS1(=O)=O,3.4153,84.9,-0.25955,-0.00891,0.25064,0.153549,36.095,-783.10187,-783.092205,-783.091261,-783.136635,9
138318,C#CC1(C)CCS1(=O)=O,2.4977,82.42,-0.26304,0.00254,0.26558,0.129501,35.447,-781.870352,-781.860862,-781.859917,-781.904602,9
138319,C=CC1CS(=O)(=O)C1C,4.4015,84.96,-0.27125,-0.00305,0.2682,0.153816,35.602,-783.101273,-783.091657,-783.090713,-783.136148,9
138320,C#CC1CS(=O)(=O)C1C,4.0942,82.27,-0.27336,0.0191,0.29246,0.129843,34.948,-781.870888,-781.861475,-781.860531,-781.90539,9
138321,CC1(C#N)CCS1(=O)=O,-1.0776,77.03,-0.29683,-0.02146,0.27537,0.119233,33.352,-797.973226,-797.964048,-797.963104,-798.007631,9
138322,CC1C(C#N)CS1(=O)=O,0.6005,77.0,-0.29947,-0.00257,0.2969,0.119526,32.879,-797.975439,-797.966386,-797.965441,-798.009775,9
138323,CC1(C=O)CCS1(=O)=O,0.4237,76.32,-0.26727,-0.05527,0.212,0.129581,34.216,-819.048422,-819.038893,-819.037948,-819.083717,9
138324,CC1C(C=O)CS1(=O)=O,2.6995,76.45,-0.27766,-0.05012,0.22754,0.129815,33.644,-819.049,-819.039622,-819.038678,-819.084087,9
138325,Cc1ccsc1C1CC1,-0.3055,97.13,-0.21544,-0.00146,0.21398,0.156428,33.686,-708.89491,-708.885863,-708.884918,-708.930017,9
138326,Cc1ccsc1C1CN1,0.55,94.88,-0.21129,-0.00016,0.21113,0.145237,32.7,-724.935756,-724.926876,-724.925932,-724.970583,9
138327,Cc1ccsc1C1CO1,0.5045,90.74,-0.22196,-0.01438,0.20758,0.132885,31.798,-744.815215,-744.806688,-744.805744,-744.84904,9
138328,C#Cc1cc(C)c(C)s1,-1.6201,105.15,-0.20917,-0.03237,0.1768,0.130332,33.499,-707.686011,-707.676834,-707.67589,-707.721305,9
138329,C=CCc1sccc1C,0.4386,100.62,-0.2181,-0.00276,0.21534,0.155265,34.909,-708.904033,-708.894376,-708.893431,-708.940486,9
138330,C#CCc1sccc1C,-0.1083,94.94,-0.22253,-0.00822,0.21431,0.131268,34.307,-707.671736,-707.662261,-707.661317,-707.707602,9
138331,Cc1cc(C#N)sc1C,-5.7345,97.26,-0.23829,-0.05429,0.184,0.120299,31.154,-723.790776,-723.782043,-723.781099,-723.825646,9
138332,Cc1ccsc1CC#N,2.8008,89.61,-0.23745,-0.0234,0.21405,0.121091,32.136,-723.779621,-723.770602,-723.769657,-723.814877,9
138333,Cc1ccsc1CCN,-0.2863,96.85,-0.21655,-0.00035,0.2162,0.168142,36.304,-726.159718,-726.149645,-726.1487,-726.196202,9
138334,Cc1ccsc1C=CO,-0.1219,99.72,-0.1896,-0.02525,0.16435,0.131979,33.901,-744.843739,-744.834268,-744.833324,-744.87987,9
138335,Cc1ccsc1CC=O,1.9598,91.12,-0.22661,-0.03302,0.19359,0.131446,33.034,-744.852834,-744.843482,-744.842538,-744.888652,9
138336,Cc1ccsc1CCO,-0.8691,92.8,-0.21526,-0.00256,0.2127,0.155707,35.368,-746.038723,-746.029063,-746.028119,-746.073987,9
138337,Cc1ccsc1C=NN,0.3042,103.95,-0.19531,-0.0369,0.15841,0.132518,31.91,-740.997946,-740.989453,-740.988509,-741.031608,9
138338,Cc1ccsc1C(=N)N,-0.672,93.79,-0.22034,-0.02989,0.19045,0.133876,33.745,-741.031656,-741.022753,-741.021809,-741.065707,9
138339,Cc1ccsc1C=NO,-0.928,97.02,-0.21064,-0.04574,0.1649,0.119966,31.063,-760.861785,-760.853428,-760.852483,-760.895393,9
138340,Cc1ccsc1C(N)=O,-0.9497,88.47,-0.23722,-0.04127,0.19595,0.121723,32.826,-760.93799,-760.92921,-760.928265,-760.971929,9
138341,Cc1ccsc1C(=O)O,-1.1726,85.25,-0.24344,-0.05152,0.19192,0.109587,31.088,-780.823953,-780.815447,-780.814503,-780.857836,9
138342,Cc1ccsc1N1CC1,-0.8039,95.28,-0.19487,0.00378,0.19865,0.144482,32.925,-724.928073,-724.919158,-724.918214,-724.9628,9
138343,C#Cc1cc(C)c(N)s1,2.6228,103.39,-0.18558,-0.01938,0.1662,0.119622,35.511,-723.732304,-723.722598,-723.721654,-723.767149,9
138344,Cc1cc(C#N)sc1N,7.4085,95.88,-0.20224,-0.03417,0.16807,0.108827,32.002,-739.837792,-739.828852,-739.827908,-739.871887,9
138345,Cc1ccsc1NC=N,-0.2266,96.19,-0.18833,-0.0035,0.18483,0.133278,33.588,-741.022435,-741.013289,-741.012344,-741.056866,9
138346,Cc1ccsc1NC=O,-2.0106,90.81,-0.20458,-0.01799,0.18659,0.121112,32.236,-760.924637,-760.915724,-760.91478,-760.959054,9
138347,Cc1ccsc1[N+](=O)[O-],-4.4027,84.38,-0.26342,-0.08887,0.17455,0.097279,29.37,-796.758651,-796.75056,-796.749616,-796.791998,9
138348,C#Cc1cc(C)c(O)s1,0.9768,97.68,-0.1978,-0.0257,0.1721,0.10696,32.46,-743.607731,-743.598946,-743.598002,-743.641369,9
138349,C=COc1sccc1C,0.202,90.58,-0.22252,-0.00574,0.21678,0.131412,33.456,-744.823727,-744.814529,-744.813585,-744.858806,9
138350,Cc1cc(C#N)sc1O,5.0802,90.11,-0.22503,-0.04773,0.1773,0.09704,29.985,-759.712715,-759.704442,-759.703498,-759.746021,9
138351,Cc1ccsc1OC=O,0.4829,82.75,-0.22785,-0.01816,0.20969,0.108378,31.061,-780.7926,-780.783866,-780.782921,-780.827083,9
138352,Cc1cc(C2CC2)sn1,-2.3708,94.84,-0.2385,-0.01755,0.22095,0.144847,32.568,-724.952476,-724.943658,-724.942714,-724.987264,9
138353,Cc1cc(C2CN2)sn1,-1.9383,91.38,-0.24016,-0.0195,0.22066,0.1336,31.587,-740.992671,-740.98403,-740.983086,-741.027029,9
138354,Cc1cc(C2CO2)sn1,-1.3285,87.13,-0.25047,-0.03106,0.21941,0.120805,30.8,-760.872201,-760.863645,-760.862701,-760.906628,9
138355,Cc1cc(C(=N)N)sn1,1.957,89.88,-0.24541,-0.04884,0.19657,0.121805,32.918,-757.087559,-757.078606,-757.077662,-757.121988,9
138356,Cc1cc(C(N)=O)sn1,-0.5133,83.99,-0.25482,-0.05953,0.19529,0.108558,28.609,-776.992255,-776.984445,-776.983501,-777.025614,9
138357,Cc1cc(N2CC2)sn1,-2.3425,92.41,-0.22049,-0.01024,0.21025,0.132989,31.741,-740.98645,-740.97778,-740.976836,-741.020828,9
138358,Cc1cc([N+](=O)[O-])sn1,3.2058,79.4,-0.27899,-0.10887,0.17012,0.085208,28.525,-812.806838,-812.79873,-812.797786,-812.84063,9
138359,[CH2]C1=C([CH2])S(=O)(=O)C=C1,4.7525,86.5,-0.25277,-0.07394,0.17883,0.107969,31.371,-780.704749,-780.696527,-780.695582,-780.738123,9
138360,[CH2]C1=C([CH2])S(=O)(=O)CC1,-4.2437,85.24,-0.25267,-0.06483,0.18784,0.131548,32.941,-781.911282,-781.90271,-781.901766,-781.945002,9
138361,[CH2]C1=C(C)[CH]CS1(=O)=O,-4.5897,86.28,-0.25075,-0.05326,0.19749,0.130837,33.577,-781.921602,-781.912605,-781.91166,-781.956692,9
138362,C=C1C(C)C=CS1(=O)=O,-4.9267,83.12,-0.2695,-0.03822,0.23128,0.131172,33.284,-781.906241,-781.897387,-781.896443,-781.940653,9
138363,CC1C=CS(=O)(=O)C1C,-4.5527,82.8,-0.27205,-0.02585,0.2462,0.154852,35.138,-783.120976,-783.111757,-783.110813,-783.154864,9
138364,CC1C(C)S(=O)(=O)C1C,-4.7925,85.82,-0.26993,0.05485,0.32478,0.176696,38.36,-784.322274,-784.311872,-784.310928,-784.357504,9
138365,C=C1C(C)CCS1(=O)=O,-4.7847,84.05,-0.27166,-0.02981,0.24185,0.155085,34.754,-783.116757,-783.107658,-783.106714,-783.151048,9
138366,CC1CCS(=O)(=O)C1C,-4.2982,84.04,-0.2691,0.05469,0.32379,0.178805,36.622,-784.331693,-784.322161,-784.321217,-784.365803,9
138367,C=C1C=CS(=O)(=O)C1=O,-4.8642,78.4,-0.26324,-0.104,0.15924,0.084347,29.611,-816.648491,-816.640448,-816.639504,-816.681585,9
138368,C=C1CCS(=O)(=O)C1=O,-4.6476,77.38,-0.25506,-0.09966,0.1554,0.107882,31.223,-817.856008,-817.847561,-817.846617,-817.889582,9
138369,CC1=CCS(=O)(=O)C1=O,-4.3059,76.9,-0.25569,-0.09078,0.16491,0.107116,31.9,-817.867444,-817.85853,-817.857585,-817.901857,9
138370,CC1=CCS(=O)(=O)C1O,-3.546,77.38,-0.27198,-0.01272,0.25926,0.130796,33.947,-819.056159,-819.047139,-819.046194,-819.090076,9
138371,CC1(C)CS(=O)(=O)C1O,-3.9502,78.68,-0.25964,0.03202,0.29166,0.152822,37.347,-820.239116,-820.229221,-820.228277,-820.273534,9
138372,CC1C=CS(=O)(=O)C1=O,4.8305,75.27,-0.25867,-0.07401,0.18466,0.107242,31.744,-817.851606,-817.842852,-817.841907,-817.885844,9
138373,CC1C=CS(=O)(=O)C1O,3.5899,76.59,-0.28067,-0.03442,0.24625,0.131151,33.651,-819.047319,-819.038462,-819.037518,-819.080986,9
138374,CC1C(C)S(=O)(=O)C1O,3.104,78.63,-0.25706,0.02936,0.28642,0.153468,36.952,-820.239321,-820.229338,-820.228393,-820.274061,9
138375,CC1CCS(=O)(=O)C1=O,-4.8161,76.14,-0.25116,-0.06699,0.18417,0.131126,33.268,-819.063047,-819.053976,-819.053032,-819.097479,9
138376,CC1CCS(=O)(=O)C1O,3.6942,77.1,-0.26945,0.04245,0.3119,0.155185,35.118,-820.257551,-820.248417,-820.247473,-820.291443,9
138377,C=C1C=CS(=O)(=O)C=C1,-5.5062,89.26,-0.25436,-0.08185,0.17251,0.109264,30.376,-780.711948,-780.704104,-780.703159,-780.744653,9
138378,[CH2]C1=C[CH]S(=O)(=O)CC1,4.9566,87.61,-0.25447,-0.06097,0.1935,0.132754,31.984,-781.918765,-781.910578,-781.909633,-781.951701,9
138379,C=C1CCS(=O)(=O)CC1,-4.4601,84.03,-0.26406,0.00013,0.26419,0.155806,33.85,-783.120493,-783.11179,-783.110845,-783.154369,9
138380,CC1=C(C)S(=O)(=O)C=C1,4.8698,83.85,-0.24539,-0.06841,0.17698,0.130313,34.372,-781.919299,-781.909918,-781.908974,-781.953499,9
138381,CC1=C(C)S(=O)(=O)CC1,4.9809,85.57,-0.25682,-0.0097,0.24712,0.154106,35.771,-783.135453,-783.125601,-783.124657,-783.170591,9
138382,CC1=CCS(=O)(=O)CC1,4.4208,83.99,-0.25683,0.00453,0.26136,0.155305,34.368,-783.129905,-783.120959,-783.120015,-783.163552,9
138383,CC1(C)C=CS(=O)(=O)C1,-5.2516,83.71,-0.27336,-0.02403,0.24933,0.154164,33.517,-783.121197,-783.112835,-783.111891,-783.153773,9
138384,CC1C=CS(=O)(=O)CC1,-5.1468,84.42,-0.27146,-0.0252,0.24626,0.155742,34.089,-783.121969,-783.113155,-783.112211,-783.155586,9
138385,CC1CCS(=O)(=O)CC1,4.849,83.85,-0.27217,0.05365,0.32582,0.179721,35.53,-784.334257,-784.325256,-784.324312,-784.36769,9
138386,CC1=C(C)S(=O)(=O)C=N1,3.4893,80.07,-0.26424,-0.08674,0.1775,0.118408,33.523,-797.967412,-797.9581,-797.957156,-798.001648,9
138387,CC1(C)CS(=O)(=O)CN1,-4.4337,81.37,-0.24411,0.04093,0.28504,0.166722,36.494,-800.372412,-800.363009,-800.362065,-800.406578,9
138388,CC1CCS(=O)(=O)CN1,4.1655,81.75,-0.23264,0.05845,0.29109,0.168096,35.166,-800.377035,-800.368011,-800.367066,-800.410581,9
138389,C=C1CCS(=O)(=O)CO1,-3.6148,78.34,-0.24588,0.00871,0.25459,0.131779,32.383,-819.038405,-819.029964,-819.02902,-819.071996,9
138390,CC1=CCS(=O)(=O)CO1,-3.8434,77.13,-0.24224,0.01163,0.25387,0.131242,32.934,-819.047243,-819.038472,-819.037528,-819.080867,9
138391,CC1(C)CS(=O)(=O)CO1,4.1735,77.97,-0.26946,0.03587,0.30533,0.153657,35.738,-820.250147,-820.240837,-820.239893,-820.284062,9
138392,CC1CCS(=O)(=O)CO1,4.7145,77.52,-0.25766,0.05012,0.30778,0.15542,34.212,-820.246648,-820.237788,-820.236843,-820.280084,9
138393,CC1C=CS(=O)(=O)N1C,-4.9506,79.43,-0.24132,-0.0281,0.21322,0.142962,34.387,-799.161145,-799.151836,-799.150892,-799.195513,9
138394,CC1C(C)S(=O)(=O)N1C,-4.4569,81.83,-0.25006,0.05472,0.30478,0.165294,37.371,-800.362992,-800.352715,-800.351771,-800.398272,9
138395,CC1CCS(=O)(=O)N1C,-4.457,80.36,-0.24189,0.05748,0.29937,0.167094,35.809,-800.37288,-800.363277,-800.362333,-800.407474,9
138396,CC1=CCS(=O)(=O)N1N,-2.8915,77.77,-0.22795,0.00934,0.23729,0.131838,34.119,-815.199699,-815.190628,-815.189684,-815.233718,9
138397,CC1(C)CS(=O)(=O)N1N,3.59,78.36,-0.25863,0.04367,0.3023,0.154232,37.007,-816.389189,-816.379542,-816.378597,-816.423142,9
138398,CC1C=CS(=O)(=O)N1N,-5.8584,77.21,-0.25479,-0.0325,0.22229,0.131795,34.037,-815.181512,-815.172552,-815.171608,-815.215164,9
138399,CC1C(C)S(=O)(=O)N1N,-3.3676,79.17,-0.25851,0.04539,0.3039,0.154639,36.715,-816.388852,-816.378999,-816.378055,-816.423432,9
138400,CC1CCS(=O)(=O)N1N,-3.1538,78.71,-0.25569,0.04898,0.30467,0.156035,35.269,-816.401297,-816.392015,-816.391071,-816.435874,9
138401,CC1=CCS(=O)(=O)N1O,3.2389,74.47,-0.24404,-0.00897,0.23507,0.118409,33.417,-835.054475,-835.045604,-835.04466,-835.088135,9
138402,CC1(C)CS(=O)(=O)N1O,-4.441,75.49,-0.25822,0.03274,0.29096,0.14073,36.712,-836.244083,-836.234388,-836.233444,-836.278128,9
138403,CC1C=CS(=O)(=O)N1O,4.0804,73.51,-0.25595,-0.03542,0.22053,0.118906,33.384,-835.039478,-835.03066,-835.029716,-835.072896,9
138404,CC1C(C)S(=O)(=O)N1O,-4.5767,76.13,-0.25738,0.03585,0.29323,0.14129,36.367,-836.243487,-836.233633,-836.232689,-836.278064,9
138405,CC1CCS(=O)(=O)N1O,-3.8016,74.58,-0.25231,0.03551,0.28782,0.142823,34.952,-836.252053,-836.242803,-836.241859,-836.286068,9
138406,C=C1C=CS(=O)(=O)N=C1,6.6383,84.3,-0.27055,-0.09818,0.17237,0.097799,29.202,-796.76914,-796.761519,-796.760574,-796.8017,9
138407,C=C1CCS(=O)(=O)NC1,-4.7778,80.24,-0.27125,-0.00684,0.26441,0.145448,32.701,-799.173738,-799.165457,-799.164513,-799.206613,9
138408,CC1=C(C)S(=O)(=O)N=C1,6.1792,79.54,-0.2737,-0.08728,0.18642,0.119117,33.034,-797.982629,-797.973485,-797.972541,-798.016659,9
138409,CC1=C(C)S(=O)(=O)NC1,-5.5036,81.28,-0.25945,-0.01281,0.24664,0.14299,35.042,-799.181283,-799.171602,-799.170658,-799.216185,9
138410,CC1=CCS(=O)(=O)NC1,4.8356,79.78,-0.26129,0.00149,0.26278,0.144312,33.612,-799.177407,-799.168647,-799.167703,-799.210882,9
138411,CC1CCS(=O)(=O)NC1,4.8868,80.57,-0.26896,0.05356,0.32252,0.168596,34.836,-800.385405,-800.37655,-800.375606,-800.418723,9
138412,CC1(C)CS(=O)(=O)NN1,5.8045,77.51,-0.25079,0.03858,0.28937,0.155005,35.715,-816.39062,-816.381477,-816.380532,-816.424347,9
138413,CC1CCS(=O)(=O)NN1,4.4348,77.75,-0.24461,0.05685,0.30146,0.156606,34.649,-816.402179,-816.393329,-816.392385,-816.435509,9
138414,CC1(C)CS(=O)(=O)NO1,4.943,74.47,-0.28208,0.02604,0.30812,0.141772,35.1,-836.255489,-836.246335,-836.24539,-836.289595,9
138415,CC1CCS(=O)(=O)NO1,-5.132,74.16,-0.27161,0.04316,0.31477,0.143555,33.633,-836.252222,-836.243617,-836.242673,-836.285301,9
138416,C=C1CCS(=O)(=O)OC1,4.7664,76.72,-0.28184,-0.01454,0.2673,0.133001,31.624,-819.057725,-819.049624,-819.04868,-819.090478,9
138417,CC1=C(C)S(=O)(=O)OC1,-6.135,77.78,-0.26922,-0.0212,0.24802,0.130366,33.995,-819.066682,-819.057104,-819.05616,-819.101905,9
138418,CC1=CCS(=O)(=O)OC1,4.8951,76.32,-0.26746,-0.00517,0.26229,0.131934,32.45,-819.06233,-819.053791,-819.052847,-819.09557,9
138419,CC1CCS(=O)(=O)OC1,-5.0041,76.33,-0.30061,0.05606,0.35667,0.156429,33.54,-820.268689,-820.2601,-820.259156,-820.301775,9
138420,CC1CN1c1cccs1,0.9868,95.69,-0.19647,0.00304,0.19951,0.144775,32.585,-724.930854,-724.92225,-724.921306,-724.964979,9
138421,CC1CN1c1ccns1,-3.7446,91.55,-0.22124,-0.01518,0.20606,0.133351,31.276,-740.984514,-740.976095,-740.97515,-741.018588,9
138422,CC1CN1c1ccsc1,1.0045,94.88,-0.22269,-0.00524,0.21745,0.144659,32.516,-724.927937,-724.91939,-724.918446,-724.96217,9
138423,CC1CN1c1ccsn1,-1.0862,91.47,-0.21976,-0.0198,0.19996,0.133396,31.205,-740.990464,-740.982145,-740.981201,-741.024319,9
138424,CC1CN1c1cncs1,2.5315,91.52,-0.21234,-0.01484,0.1975,0.133374,31.369,-740.985511,-740.977097,-740.976153,-741.019481,9
138425,CC1CN1c1cnns1,-5.1513,88.76,-0.23558,-0.0416,0.19398,0.120871,30.805,-757.012273,-757.003863,-757.002919,-757.046299,9
138426,CC1CN1c1cnsc1,2.4704,90.27,-0.23978,-0.02753,0.21225,0.133118,31.253,-740.978152,-740.969788,-740.968843,-741.012394,9
138427,CC1CN1c1cnsn1,2.5704,86.89,-0.23037,-0.04453,0.18584,0.121783,30.052,-757.042238,-757.034045,-757.033101,-757.076167,9
138428,CC1CN1c1cscn1,-0.0797,91.28,-0.23228,-0.02335,0.20893,0.133271,31.269,-740.990645,-740.982297,-740.981353,-741.024768,9
138429,CC1CN1c1csnn1,1.4543,87.81,-0.24584,-0.05426,0.19158,0.120718,30.654,-757.013972,-757.00565,-757.004705,-757.048341,9
138430,CC1CN1c1nccs1,-0.9105,90.6,-0.21275,-0.01062,0.20213,0.133649,31.2,-740.992069,-740.983786,-740.982841,-741.025776,9
138431,CC1CN1c1ncns1,-3.4537,86.1,-0.23572,-0.02749,0.20823,0.122276,29.916,-757.048431,-757.040316,-757.039372,-757.082056,9
138432,CC1CN1c1ncsn1,0.177,87.17,-0.229,-0.03648,0.19252,0.121961,30.017,-757.049491,-757.041316,-757.040372,-757.083281,9
138433,CC1CN1c1nncs1,-2.1172,86.58,-0.23588,-0.02727,0.20861,0.121514,30.289,-757.022448,-757.014297,-757.013353,-757.056088,9
138434,C=CC1(C)CN1C(N)=S,-1.6531,96.81,-0.202,-0.01196,0.19004,0.155191,37.127,-742.175886,-742.165802,-742.164858,-742.211349,9
138435,C#CC1(C)CN1C(N)=S,1.5853,93.53,-0.20189,-0.01385,0.18804,0.13106,36.532,-740.941474,-740.931566,-740.930622,-740.976511,9
138436,CC1(C#N)CN1C(N)=S,-1.8551,88.87,-0.22008,-0.03172,0.18836,0.120899,34.349,-757.045662,-757.036192,-757.035248,-757.080449,9
138437,CC1(C=O)CN1C(N)=S,-1.9795,89.86,-0.21822,-0.05127,0.16695,0.131486,35.21,-778.127225,-778.11746,-778.116516,-778.162484,9
138438,CC1(CS(C)(=O)=O)CN1,-1.2098,82.77,-0.25023,0.04216,0.29239,0.164431,37.997,-800.341492,-800.331163,-800.330219,-800.37736,9
138439,CC1C(S(C)(=O)=O)N1C,-2.957,84.27,-0.24195,0.05443,0.29638,0.163212,38.676,-800.331915,-800.32109,-800.320146,-800.368296,9
138440,CC1CN1CS(C)(=O)=O,3.5925,83.79,-0.24724,0.06306,0.3103,0.164019,37.704,-800.333293,-800.322887,-800.321943,-800.36934,9
138441,CC1CN1C(=S)N1CC1,-0.4233,98.02,-0.20575,-0.02812,0.17763,0.1562,34.069,-742.14495,-742.135491,-742.134547,-742.180172,9
138442,CC1CN1C(=S)N(C)C,0.1928,100.41,-0.19755,-0.00966,0.18789,0.178494,37.987,-743.374223,-743.363318,-743.362374,-743.411412,9
138443,[CH2]C=NC(=S)N1CC1C,-0.888,105.44,-0.21085,-0.03393,0.17692,0.155758,35.854,-742.178116,-742.168151,-742.167207,-742.214001,9
138444,CC1CN1C(=S)N(C)N,1.3404,97.46,-0.19327,-0.00382,0.18945,0.167429,37.593,-759.389887,-759.379354,-759.37841,-759.425935,9
138445,CC1CN1C(=S)NC=N,-1.3787,96.46,-0.19935,-0.04118,0.15817,0.144626,34.518,-758.226937,-758.217145,-758.2162,-758.26298,9
138446,CC1CN1C(=S)N(C)O,-1.7229,94.23,-0.21517,-0.01714,0.19803,0.154146,36.69,-779.26155,-779.251236,-779.250291,-779.297727,9
138447,CC1CN1C(=S)NC=O,4.4181,94.5,-0.21806,-0.04555,0.17251,0.132297,31.739,-778.128923,-778.119967,-778.119023,-778.163645,9
138448,C=NNC(=S)N1CC1C,2.177,101.91,-0.20523,-0.04422,0.16101,0.143233,34.858,-758.197208,-758.187429,-758.186485,-758.233045,9
138449,CC1(CS(N)(=O)=O)CN1,3.5716,78.29,-0.25372,0.04476,0.29848,0.153918,37.362,-816.392711,-816.382794,-816.381849,-816.427731,9
138450,CC1C(S(N)(=O)=O)N1C,-3.8474,80.0,-0.24318,0.05499,0.29817,0.152634,38.149,-816.386234,-816.375714,-816.374769,-816.422092,9
138451,CC1CN1CS(N)(=O)=O,-3.7379,79.27,-0.2599,0.05845,0.31835,0.153585,36.91,-816.392706,-816.382711,-816.381767,-816.428064,9
138452,CC1(CS(=O)(=O)O)CN1,-2.561,73.99,-0.26004,0.0423,0.30234,0.141508,36.215,-836.285187,-836.275366,-836.274422,-836.320512,9
138453,CC1C(S(=O)(=O)O)N1C,1.5638,75.93,-0.24903,0.03543,0.28446,0.140523,36.898,-836.276967,-836.266736,-836.265792,-836.312245,9
138454,CC1CN1CS(=O)(=O)O,-4.8855,75.58,-0.26224,0.0409,0.30314,0.140873,35.972,-836.276154,-836.266174,-836.26523,-836.312149,9
138455,CC1CN1N(C)C(N)=S,-5.6008,97.09,-0.19745,0.00239,0.19984,0.167361,37.77,-759.402748,-759.392382,-759.391438,-759.438805,9
138456,CC1CN1NS(C)(=O)=O,3.4832,81.03,-0.23746,0.06757,0.30503,0.152437,37.23,-816.363033,-816.352802,-816.351858,-816.398817,9
138457,C=CS(=O)(=O)N1CC1C,0.2024,82.53,-0.26478,-0.03237,0.23241,0.141484,35.447,-799.128277,-799.118638,-799.117694,-799.163182,9
138458,C#CS(=O)(=O)N1CC1C,2.9371,79.18,-0.29155,-0.02345,0.2681,0.117667,34.624,-797.884396,-797.874856,-797.873912,-797.919101,9
138459,CC1CN1S(=O)(=O)C#N,5.0587,75.0,-0.30479,-0.03884,0.26595,0.106793,32.988,-813.981901,-813.972554,-813.97161,-814.017033,9
138460,CC1CN1S(=O)(=O)CN,1.9997,80.3,-0.25043,0.06482,0.31525,0.154042,37.034,-816.395966,-816.385711,-816.384767,-816.432131,9
138461,CC1CN1S(=O)(=O)C=O,2.476,74.46,-0.27498,-0.0756,0.19938,0.116729,34.166,-835.068238,-835.058392,-835.057448,-835.103931,9
138462,CC1CN1S(=O)(=O)CO,2.867,76.12,-0.26838,0.04866,0.31704,0.141661,35.894,-836.259904,-836.250078,-836.249134,-836.295171,9
138463,CC1CN1S(=O)(=O)NO,4.0406,72.41,-0.26072,0.03779,0.29851,0.130019,35.555,-852.262921,-852.253196,-852.252251,-852.297842,9
138464,CC1CN2C(=S)NCC12,-5.481,93.25,-0.19909,-0.00301,0.19608,0.159821,31.704,-742.197553,-742.189153,-742.188208,-742.231424,9
138465,CC1CN2C1=C[SH]=C2[NH],3.36,92.83,-0.18758,0.0108,0.19838,0.133869,31.963,-740.985175,-740.976623,-740.975679,-741.019202,9
138466,CC1Cn2c1csc2=O,5.0807,87.43,-0.20815,0.00354,0.21169,0.122144,30.646,-760.892085,-760.88383,-760.882886,-760.925557,9
138467,CC1CN2C1=N[SH]=C2[NH],3.1295,88.05,-0.21257,-0.00657,0.206,0.122574,30.68,-757.043797,-757.035487,-757.034543,-757.077434,9
138468,CC1Cn2c1nsc2=O,4.9054,82.58,-0.23482,-0.01335,0.22147,0.110633,29.504,-776.948486,-776.940421,-776.939477,-776.981782,9
138469,C=C1CN2CC2S1(=O)=O,-3.1075,77.49,-0.26426,-0.03974,0.22452,0.120714,30.696,-797.925018,-797.917103,-797.916159,-797.957543,9
138470,CC1=CN2CC2S1(=O)=O,-2.0658,77.47,-0.25374,-0.02387,0.22987,0.120239,31.312,-797.937484,-797.929168,-797.928224,-797.970485,9
138471,CC1CN2CC2S1(=O)=O,-1.2642,77.82,-0.255,0.03128,0.28628,0.144161,32.627,-799.139155,-799.130694,-799.12975,-799.172211,9
138472,Cc1cn2c(c1Cl)CC2,3.2265,89.61,-0.20299,0.04431,0.2473,0.134614,28.9,-786.340706,-786.332991,-786.332047,-786.373578,9
138473,CC1Cn2ccc(Cl)c21,3.5239,88.31,-0.20571,0.03866,0.24437,0.135131,30.483,-786.338364,-786.330152,-786.329208,-786.372152,9
138474,CC1Cn2cc(Cl)cc21,3.9199,89.65,-0.20498,0.03783,0.24281,0.135008,30.574,-786.339265,-786.331017,-786.330073,-786.373075,9
138475,CC1=[SH]C2=NCCN2C1,0.9218,93.51,-0.17842,0.01627,0.19469,0.134574,28.801,-741.013577,-741.005963,-741.005019,-741.046155,9
138476,Cc1cn2ccsc2n1,-1.2169,89.41,-0.21157,-0.00847,0.2031,0.111749,28.709,-739.83933,-739.831841,-739.830897,-739.871637,9
138477,CC1CN2C=C[SH]=C2[N]1,-0.1001,91.39,-0.18459,0.01133,0.19592,0.13483,30.531,-741.011747,-741.003716,-741.002772,-741.044914,9
138478,Cc1cn2cnnc2s1,-5.2885,84.57,-0.23044,-0.02269,0.20775,0.100055,27.535,-755.86938,-755.862076,-755.861132,-755.901481,9
138479,Cc1cn2cnsc2n1,1.3031,84.95,-0.22478,-0.02956,0.19522,0.100186,27.467,-755.890556,-755.883278,-755.882334,-755.92271,9
138480,CC1CN2C=NSC2=N1,2.3683,86.74,-0.2069,-0.00575,0.20115,0.123509,29.207,-757.067178,-757.059326,-757.058382,-757.10051,9
138481,CC1Cn2ncc(Cl)c21,-3.1062,83.79,-0.23229,0.01818,0.25047,0.123874,29.101,-802.376608,-802.368644,-802.3677,-802.41014,9
138482,Cc1cn2ncnc2s1,-3.6099,84.51,-0.23505,-0.02115,0.2139,0.100474,25.168,-755.881403,-755.874854,-755.873909,-755.912756,9
138483,Cc1cn2ncsc2n1,1.1127,85.71,-0.2231,-0.03377,0.18933,0.100027,27.518,-755.873479,-755.866185,-755.865241,-755.905693,9
138484,CC1CN2[N][CH]S[C]2[N]1,-0.044,87.69,-0.20705,-0.01697,0.19008,0.12314,29.372,-757.047688,-757.039906,-757.038962,-757.080508,9
138485,Cc1cn2sccc2n1,-1.9328,91.04,-0.20633,-0.02424,0.18209,0.111368,28.771,-739.827895,-739.820356,-739.819412,-739.860303,9
138486,CC1CN2S[CH]C=C2[N]1,1.3394,92.05,-0.19324,-0.03005,0.16319,0.13482,30.243,-740.99777,-740.989948,-740.989004,-741.030413,9
138487,Cc1cn2scnc2n1,-1.6913,87.55,-0.2207,-0.04492,0.17578,0.099696,27.645,-755.882001,-755.874652,-755.873708,-755.914286,9
138488,CC1CN2S[CH][N][C]2[N]1,1.0403,87.62,-0.21047,-0.04924,0.16123,0.123302,29.064,-757.0535,-757.045886,-757.044942,-757.086002,9
138489,CC1CN2SC([NH])=N[C]12,3.9541,89.62,-0.21858,-0.03688,0.1817,0.122229,30.717,-757.032763,-757.024543,-757.023599,-757.066002,9
138490,CC1Cn2sc(=O)cc21,5.9914,90.04,-0.20681,-0.01785,0.18896,0.121424,29.096,-760.872235,-760.864555,-760.863611,-760.904835,9
138491,CC1Cn2sc(=O)nc21,6.0466,85.6,-0.22671,-0.02861,0.1981,0.110004,27.966,-776.940253,-776.932692,-776.931748,-776.97284,9
138492,Cc1cn2sncc2n1,-0.6597,87.03,-0.22702,-0.04714,0.17988,0.099825,27.473,-755.878779,-755.871446,-755.870502,-755.911127,9
138493,CC1CN2S[N]C=C2[N]1,-1.0173,87.67,-0.20481,-0.0563,0.14851,0.122973,29.263,-757.0433,-757.035589,-757.034645,-757.075947,9
138494,CC1CN(C(N)=S)C1C,4.0411,98.62,-0.19617,0.00522,0.20139,0.180231,37.754,-743.403816,-743.393585,-743.392641,-743.439464,9
138495,CC1CN(C(=S)NN)C1,3.7965,96.44,-0.20199,0.0046,0.20659,0.169144,36.559,-759.416429,-759.406051,-759.405107,-759.452961,9
138496,CC1CN(C(=S)NO)C1,-5.0877,93.92,-0.22062,-0.00762,0.213,0.155536,35.706,-779.272666,-779.262696,-779.261752,-779.308543,9
138497,CC1(NC(N)=S)CNC1,2.6172,92.98,-0.20025,0.00173,0.20198,0.169041,37.252,-759.436014,-759.426077,-759.425133,-759.471118,9
138498,CC1C(N)C1NC(N)=S,-2.8492,93.48,-0.19848,0.00449,0.20297,0.16899,38.621,-759.442081,-759.431625,-759.430681,-759.477949,9
138499,CC1CN(NC(N)=S)C1,-1.5709,95.91,-0.18912,0.01273,0.20185,0.167146,35.482,-759.409622,-759.399804,-759.39886,-759.446213,9
138500,CC1(C)NC1S(C)(=O)=O,3.6926,83.25,-0.25943,0.04455,0.30398,0.16362,38.833,-800.341901,-800.331335,-800.330391,-800.377733,9
138501,CC1(S(C)(=O)=O)CNC1,2.5376,81.44,-0.24166,0.04862,0.29028,0.165398,37.216,-800.338056,-800.328003,-800.327059,-800.373409,9
138502,CC1CN(S(C)(=O)=O)C1,-2.7531,82.54,-0.25359,0.06952,0.32311,0.165499,36.5,-800.351615,-800.341532,-800.340588,-800.388101,9
138503,CC1CNC1S(C)(=O)=O,-1.8833,82.17,-0.2361,0.04893,0.28503,0.165293,37.152,-800.340331,-800.330154,-800.32921,-800.375979,9
138504,CC1(C)NC1S(N)(=O)=O,-5.1979,78.63,-0.26959,0.04421,0.3138,0.153221,38.142,-816.397851,-816.387532,-816.386588,-816.433303,9
138505,CC1(S(N)(=O)=O)CNC1,5.4336,77.11,-0.24909,0.04728,0.29637,0.154666,36.558,-816.39672,-816.386873,-816.385928,-816.432841,9
138506,CC1C(N)C1S(N)(=O)=O,-3.5688,78.31,-0.2427,0.04862,0.29132,0.155083,37.468,-816.399126,-816.389215,-816.388271,-816.433775,9
138507,CC1CN(S(N)(=O)=O)C1,3.0301,78.26,-0.25266,0.05556,0.30822,0.154841,35.955,-816.404095,-816.394321,-816.393377,-816.4397,9
138508,CC1CNC1S(N)(=O)=O,-3.5766,78.46,-0.23942,0.04279,0.28221,0.154709,36.473,-816.392537,-816.382705,-816.381761,-816.427662,9
138509,CC1(C)NC1S(=O)(=O)O,3.146,75.4,-0.26856,0.03897,0.30753,0.140599,37.144,-836.284539,-836.274365,-836.273421,-836.320063,9
138510,CC1(S(=O)(=O)O)CNC1,2.2038,73.45,-0.23431,0.04076,0.27507,0.142149,35.619,-836.281186,-836.27148,-836.270536,-836.316182,9
138511,CC1C(N)C1S(=O)(=O)O,-7.0637,74.03,-0.27429,0.03527,0.30956,0.143181,34.868,-836.290913,-836.281652,-836.280708,-836.325294,9
138512,CC1CNC1S(=O)(=O)O,-2.6421,74.54,-0.24533,0.03844,0.28377,0.142277,35.351,-836.281737,-836.271986,-836.271042,-836.3171,9
138513,[CH2]C1=C[N]c2ccsc21,-0.4257,95.27,-0.21919,-0.08164,0.13755,0.100391,27.116,-722.562572,-722.555696,-722.554752,-722.594138,9
138514,C=C1CNc2ccsc21,-0.2443,98.43,-0.16802,-0.02457,0.14345,0.122718,28.608,-723.757045,-723.749785,-723.748841,-723.789077,9
138515,CC1CNc2ccsc21,0.7739,92.61,-0.18433,0.00012,0.18445,0.147484,31.252,-724.959382,-724.951414,-724.95047,-724.992099,9
138516,Cc1cnc2ccsn12,-1.0394,89.66,-0.20317,-0.02344,0.17973,0.111655,28.48,-739.828044,-739.820591,-739.819647,-739.860238,9
138517,C=C1CN=C2C=CSN12,-1.9633,91.73,-0.18794,-0.04151,0.14643,0.110932,28.724,-739.794038,-739.78654,-739.785596,-739.826747,9
138518,CC1C[N]C2=C[CH]SN21,-1.0446,89.98,-0.18943,-0.02849,0.16094,0.134867,30.226,-740.996105,-740.988306,-740.987362,-741.028682,9
138519,[CH2]C1=C[N]c2cnsc21,-3.1229,89.72,-0.24103,-0.09615,0.14488,0.088861,25.871,-738.610283,-738.603606,-738.602662,-738.641736,9
138520,C=C1CNc2cnsc21,3.0229,93.33,-0.18506,-0.04535,0.13971,0.111195,27.343,-739.804386,-739.797329,-739.796385,-739.836312,9
138521,CC1CNc2cnsc21,3.2385,87.96,-0.20092,-0.02102,0.1799,0.136021,29.993,-741.00882,-741.001058,-741.000114,-741.041419,9
138522,Cc1cnc2cnsn12,1.5083,85.69,-0.22301,-0.046,0.17701,0.100099,27.226,-755.878779,-755.871525,-755.870581,-755.910881,9
138523,C=C1CN=C2C=NSN12,-0.5548,88.11,-0.19921,-0.06745,0.13176,0.099124,27.674,-755.838974,-755.831653,-755.830709,-755.871469,9
138524,CC1C[N]C2=CN=[SH]N21,1.3559,85.81,-0.20103,-0.05479,0.14624,0.123041,29.225,-757.04191,-757.034232,-757.033288,-757.074489,9
138525,[CH2]C1=C[N]c2cscc21,1.0858,97.31,-0.22583,-0.06981,0.15602,0.100372,27.141,-722.566735,-722.559932,-722.558988,-722.598191,9
138526,C=C1CNc2cscc21,-1.7412,98.39,-0.18023,-0.02825,0.15198,0.122706,28.662,-723.75922,-723.752006,-723.751062,-723.791183,9
138527,Cc1c[nH]c2cscc12,-1.5066,94.35,-0.18065,-0.01197,0.16868,0.122985,30.913,-723.780992,-723.772899,-723.771954,-723.813862,9
138528,CC1(C)Nc2cscc21,2.6736,94.89,-0.18265,0.01029,0.19294,0.143672,32.756,-724.913664,-724.905313,-724.904369,-724.946452,9
138529,CC1c2cscc2C1N,1.6641,94.59,-0.22829,-0.01167,0.21662,0.145855,33.114,-724.922111,-724.913552,-724.912608,-724.955488,9
138530,CC1CNc2cscc21,1.8729,93.78,-0.18906,0.0035,0.19256,0.147429,31.444,-724.964272,-724.95635,-724.955406,-724.996848,9
138531,[CH2]C1=C[N]c2csnc21,1.4735,91.73,-0.24186,-0.08209,0.15977,0.088721,25.997,-738.614962,-738.608333,-738.607389,-738.646317,9
138532,C=C1CNc2csnc21,-2.11,94.62,-0.18961,-0.044,0.14561,0.111161,27.433,-739.809818,-739.802816,-739.801871,-739.841633,9
138533,CC1(C)Nc2csnc21,-2.8032,90.84,-0.19527,-0.01214,0.18313,0.131919,31.739,-740.962651,-740.954432,-740.953488,-740.995387,9
138534,CC1c2nscc2C1N,2.2743,90.25,-0.24046,-0.03293,0.20753,0.134187,32.036,-740.972953,-740.964551,-740.963606,-741.006235,9
138535,CC1CNc2csnc21,2.1051,89.69,-0.2005,-0.01745,0.18305,0.135743,30.368,-741.016183,-741.00842,-741.007476,-741.048697,9
138536,[CH2]C1=C[N]c2ncsc21,1.3944,89.85,-0.23018,-0.09149,0.13869,0.088794,25.985,-738.616405,-738.609708,-738.608764,-738.647873,9
138537,C=C1CNc2ncsc21,0.988,94.0,-0.17646,-0.03877,0.13769,0.111257,27.405,-739.815119,-739.808059,-739.807115,-739.847034,9
138538,CC1CNc2ncsc21,1.3635,88.47,-0.19204,-0.01861,0.17343,0.136034,30.081,-741.017195,-741.00942,-741.008476,-741.049804,9
138539,Cc1cnc2ncsn12,0.0422,86.16,-0.2182,-0.04375,0.17445,0.099969,27.377,-755.882111,-755.87484,-755.873896,-755.914204,9
138540,C=C1CN=C2N=CSN12,-1.0481,87.58,-0.19932,-0.06005,0.13927,0.099201,25.602,-755.848691,-755.842186,-755.841241,-755.880038,9
138541,CC1C[N][C]2[N][CH]SN21,-0.3518,85.62,-0.20629,-0.04788,0.15841,0.123357,29.031,-757.051892,-757.044313,-757.043369,-757.084303,9
138542,[CH2]C1=C[N]c2nnsc21,4.4087,86.11,-0.25145,-0.10975,0.1417,0.076212,25.492,-754.638893,-754.632196,-754.631252,-754.670364,9
138543,C=C1CNc2nnsc21,-4.1832,90.08,-0.19667,-0.06728,0.12939,0.09885,26.686,-755.836275,-755.829308,-755.828364,-755.868119,9
138544,CC1CNc2nnsc21,4.1775,84.82,-0.21144,-0.04853,0.16291,0.12361,29.451,-757.040578,-757.032869,-757.031924,-757.073134,9
138545,[CH2]C1=C[N]c2nscc21,-2.6921,91.47,-0.24621,-0.08195,0.16426,0.088778,25.932,-738.617505,-738.610906,-738.609961,-738.648827,9
138546,C=C1CNc2nscc21,-2.9876,94.04,-0.1953,-0.04081,0.15449,0.111408,27.262,-739.818632,-739.811712,-739.810768,-739.850331,9
138547,Cc1c[nH]c2nscc12,-2.7809,89.59,-0.20224,-0.02965,0.17259,0.11189,29.325,-739.838151,-739.830522,-739.829578,-739.870423,9
138548,CC1(C)Nc2nscc21,3.8984,90.35,-0.20156,-0.00796,0.1936,0.132222,31.491,-740.971113,-740.962977,-740.962033,-741.003753,9
138549,CC1c2csnc2C1N,1.0838,90.25,-0.23727,-0.03293,0.20434,0.13435,32.008,-740.972428,-740.964011,-740.963067,-741.005732,9
138550,CC1CNc2nscc21,3.1046,89.51,-0.20293,-0.0125,0.19043,0.135957,30.259,-741.022662,-741.014917,-741.013973,-741.055167,9
138551,[CH2]C1=C[N]c2nsnc21,3.2306,86.58,-0.25583,-0.09527,0.16056,0.077127,24.85,-754.666857,-754.660421,-754.659477,-754.698081,9
138552,C=C1CNc2nsnc21,3.6144,90.3,-0.20486,-0.05993,0.14493,0.099837,26.151,-755.870201,-755.863461,-755.862517,-755.901778,9
138553,CC1(C)Nc2nsnc21,-4.3722,86.4,-0.21329,-0.03317,0.18012,0.120353,30.65,-757.019623,-757.011573,-757.010629,-757.052238,9
138554,CC1c2nsnc2C1N,3.24,86.05,-0.24843,-0.05761,0.19082,0.122374,31.118,-757.02192,-757.013652,-757.012707,-757.055106,9
138555,CC1CNc2nsnc21,-3.6719,85.58,-0.21328,-0.03565,0.17763,0.124177,29.342,-757.076209,-757.068573,-757.067629,-757.108674,9
138556,[CH2]C1=C[N]c2sccc21,1.5602,96.23,-0.21565,-0.08118,0.13447,0.100287,27.162,-722.561981,-722.555108,-722.554163,-722.593526,9
138557,C=C1CNc2sccc21,-0.4745,97.91,-0.16772,0.0016,0.16932,0.12253,28.831,-723.754939,-723.74762,-723.746676,-723.787013,9
138558,CC1CNc2sccc21,-1.2051,93.2,-0.18146,0.0097,0.19116,0.147296,31.444,-724.957965,-724.949951,-724.949007,-724.990724,9
138559,Cc1cnc2sccn12,0.7175,88.47,-0.2075,-0.01039,0.19711,0.112039,28.433,-739.83844,-739.83102,-739.830076,-739.870588,9
138560,C=C1CN=C2[SH]=CCN12,-0.3188,92.03,-0.18924,-0.01247,0.17677,0.111279,28.799,-739.808966,-739.801597,-739.800653,-739.841122,9
138561,CC1C[N]C2=[SH]C=CN21,-1.3863,89.9,-0.18304,0.01262,0.19566,0.134771,30.547,-741.011221,-741.003175,-741.002231,-741.044627,9
138562,[CH2]C1=C[N]c2scnc21,1.3839,91.2,-0.22818,-0.08965,0.13853,0.088739,26.037,-738.61457,-738.607864,-738.60692,-738.646028,9
138563,C=C1CNc2scnc21,0.1303,94.82,-0.17593,-0.00722,0.16871,0.110977,27.709,-739.809247,-739.802113,-739.801169,-739.84121,9
138564,CC1CNc2scnc21,0.8731,89.63,-0.19311,-0.00916,0.18395,0.135676,30.386,-741.013186,-741.005317,-741.004373,-741.045924,9
138565,Cc1cnc2scnn12,-0.2279,84.71,-0.2195,-0.03464,0.18486,0.100326,27.288,-755.873223,-755.865956,-755.865012,-755.90536,9
138566,C=C1CN=C2SC=NN12,0.4291,89.05,-0.20208,-0.03277,0.16931,0.099564,27.629,-755.843441,-755.836229,-755.835285,-755.875579,9
138567,CC1C[N]C2=[SH]C=NN21,0.5804,86.25,-0.20491,-0.01621,0.1887,0.12318,29.359,-757.047442,-757.039667,-757.038722,-757.080297,9
138568,[CH2]C1=C[N]c2sncc21,3.7619,91.26,-0.24469,-0.09484,0.14985,0.088865,25.852,-738.610847,-738.604182,-738.603238,-738.642276,9
138569,Cc1cnc2sncn12,-2.6672,84.03,-0.22073,-0.03147,0.18926,0.100492,27.191,-755.889248,-755.882031,-755.881087,-755.921272,9
138570,C=C1CN=C2SN=CN12,-2.5919,87.07,-0.21121,-0.03186,0.17935,0.099882,27.466,-755.861715,-755.854556,-755.853612,-755.893755,9
138571,CC1CN=C2SN=CN21,-3.6131,85.52,-0.20588,-0.00463,0.20125,0.123489,29.193,-757.066816,-757.058962,-757.058018,-757.100269,9
138572,C=C1CN=C2SNC=C12,-1.5516,95.58,-0.18144,-0.03009,0.15135,0.110565,27.915,-739.786116,-739.778892,-739.777948,-739.818191,9
138573,CC1CN=C2SNC=C21,-0.2036,92.31,-0.19692,-0.01723,0.17969,0.134875,30.832,-740.992289,-740.984227,-740.983283,-741.025435,9
138574,[CH2]C1=C[N]c2snnc21,-3.8069,88.24,-0.25415,-0.10665,0.1475,0.076233,25.503,-754.637888,-754.631186,-754.630242,-754.669354,9
138575,C=C1CNc2snnc21,-2.803,92.73,-0.20015,-0.03389,0.16626,0.098497,27.287,-755.839795,-755.832527,-755.831583,-755.87193,9
138576,CC1CNc2snnc21,3.4908,87.23,-0.21477,-0.03318,0.18159,0.123118,30.129,-757.042747,-757.034769,-757.033825,-757.075563,9
138577,C=Nn1cc(C)c(Cl)c1,-2.3751,93.08,-0.21902,-0.03823,0.18079,0.121245,32.033,-802.394234,-802.385398,-802.384454,-802.428524,9
138578,CC1=CN(C(N)=S)CC1,4.8336,104.38,-0.19503,-0.01009,0.18494,0.15708,33.767,-742.226003,-742.216696,-742.215752,-742.261213,9
138579,CC1C=CN(C(N)=S)C1,-3.4735,101.8,-0.20078,-0.023,0.17778,0.158469,34.554,-742.220038,-742.210833,-742.209889,-742.25477,9
138580,Cc1cncc(C)c1Cl,-0.0009,90.29,-0.25531,-0.02951,0.2258,0.134437,31.766,-786.409072,-786.400482,-786.399538,-786.442567,9
138581,Cc1cn(C)c(C)c1Cl,3.4008,92.26,-0.19787,0.03918,0.23705,0.155832,35.914,-787.583768,-787.573477,-787.572533,-787.619831,9
138582,C=Cn1cc(C)c(Cl)c1,2.2269,95.5,-0.21417,-0.01384,0.20033,0.133382,33.005,-786.370096,-786.361016,-786.360072,-786.404839,9
138583,Cc1c(N)cccc1Cl,-2.8306,92.35,-0.20812,-0.00153,0.20659,0.135232,32.762,-786.409848,-786.401366,-786.400421,-786.443018,9
138584,Cc1cnc(C)c(Cl)c1,-1.5845,92.13,-0.24541,-0.02944,0.21597,0.133865,32.081,-786.410385,-786.401544,-786.400599,-786.444698,9
138585,C=CCc1ncc(C)s1,0.489,97.36,-0.22978,-0.0187,0.21108,0.143928,33.784,-724.964967,-724.955546,-724.954602,-725.00074,9
138586,C#CCc1ncc(C)s1,-0.6724,92.11,-0.23274,-0.01957,0.21317,0.119794,33.18,-723.732427,-723.723189,-723.722245,-723.768011,9
138587,Cc1cncc(Cl)c1C,1.5288,90.51,-0.25008,-0.02937,0.22071,0.134342,31.834,-786.406576,-786.397885,-786.396941,-786.440548,9
138588,Cc1cncc(Cl)c1N,1.3666,87.64,-0.2234,-0.00645,0.21695,0.12306,30.262,-802.463667,-802.45566,-802.454716,-802.496472,9
138589,Cc1cnc(CC#N)s1,3.4546,87.16,-0.2493,-0.03751,0.21179,0.109585,31.054,-739.838543,-739.829707,-739.828763,-739.873923,9
138590,Cc1cnc(CCN)s1,1.4798,94.99,-0.21943,-0.0069,0.21253,0.156958,35.055,-742.220853,-742.211178,-742.210234,-742.256212,9
138591,C=CN1C=C(C)[SH]=C1[NH],1.5993,98.59,-0.19299,-0.0047,0.18829,0.132581,33.944,-741.01059,-741.001416,-741.000472,-741.045002,9
138592,Cc1cnc(CC=O)s1,-2.979,88.77,-0.23729,-0.03967,0.19762,0.119869,31.974,-760.912144,-760.902927,-760.901983,-760.948243,9
138593,Cc1cnc(CCO)s1,3.0912,91.01,-0.23847,-0.02701,0.21146,0.144947,33.515,-762.105144,-762.095929,-762.094985,-762.140249,9
138594,C=CN1[CH]C(C)=[SH]C1=O,-1.8366,91.96,-0.2106,-0.01016,0.20044,0.12076,32.634,-760.915543,-760.906665,-760.905721,-760.949453,9
138595,C=CN1CC(C)NC1=S,-4.7222,98.54,-0.20231,-0.01639,0.18592,0.15818,34.124,-742.215039,-742.20579,-742.204846,-742.249812,9
138596,Cc1c(N)c(Cl)cn1C,2.8305,88.96,-0.18948,0.03806,0.22754,0.145064,35.58,-803.626247,-803.616098,-803.615154,-803.662092,9
138597,Cc1c(N)c(Cl)cn1N,2.0461,85.72,-0.18812,0.03178,0.2199,0.13398,35.342,-819.645121,-819.635204,-819.63426,-819.680283,9
138598,Cc1c(N)c(Cl)cn1O,-2.6221,82.27,-0.18415,0.03246,0.21661,0.120477,34.957,-839.500756,-839.490806,-839.489862,-839.536494,9
138599,Cc1cncc(N)c1Cl,1.2066,88.04,-0.20978,-0.01915,0.19063,0.122614,30.568,-802.459829,-802.451697,-802.450752,-802.492771,9
138600,Cc1cn(C)c(N)c1Cl,3.9847,88.21,-0.16333,0.06246,0.22579,0.143498,35.311,-803.625261,-803.615085,-803.614141,-803.661075,9
138601,Cc1cnc(C=NN)s1,0.0115,104.43,-0.20644,-0.04639,0.16005,0.121168,32.826,-757.05139,-757.042295,-757.041351,-757.08587,9
138602,CC1=CN(C)C([N]N)=[SH]1,1.3215,95.5,-0.16961,0.0225,0.19211,0.143971,36.12,-758.235025,-758.224711,-758.223767,-758.270829,9
138603,Cc1cnc(C=NO)s1,1.1463,94.91,-0.22369,-0.05784,0.16585,0.108826,31.81,-776.919809,-776.91094,-776.909996,-776.954048,9
138604,CC1=CN(C)C([N]O)=[SH]1,1.2889,91.15,-0.1723,0.0223,0.1946,0.131039,35.596,-778.09848,-778.08832,-778.087376,-778.134084,9
138605,Cc1cn(C)c(O)c1Cl,4.6909,84.49,-0.185,0.04394,0.22894,0.131715,33.122,-823.500472,-823.491,-823.490055,-823.535575,9
138606,C=C1C=NC=CS1(=O)=O,-2.0164,81.27,-0.26568,-0.10988,0.1558,0.09701,27.574,-796.75244,-796.745401,-796.744457,-796.783989,9
138607,C=C1CNC=CS1(=O)=O,6.1851,80.39,-0.22506,-0.02785,0.19721,0.121279,32.046,-797.956944,-797.94857,-797.947626,-797.989969,9
138608,C=C1CNCCS1(=O)=O,3.2559,81.07,-0.24661,-0.02858,0.21803,0.145238,32.951,-799.1596,-799.151169,-799.150225,-799.192541,9
138609,CC1=C(N)C=CS1(=O)=O,-6.5705,80.8,-0.21192,-0.05712,0.1548,0.118553,31.029,-797.970742,-797.962503,-797.961559,-798.003735,9
138610,CC1=C(N)CCS1(=O)=O,-6.2582,82.48,-0.22313,0.00783,0.23096,0.143825,35.368,-799.188729,-799.17925,-799.178305,-799.223092,9
138611,CC1=CN=C(C)S1(=O)=O,-0.4988,80.48,-0.26458,-0.0819,0.18268,0.118495,33.546,-797.972699,-797.963298,-797.962354,-798.006987,9
138612,CC1=CNCCS1(=O)=O,5.2458,81.87,-0.21674,0.00489,0.22163,0.14473,33.998,-799.176514,-799.167535,-799.166591,-799.210171,9
138613,CC1(C)NC=CS1(=O)=O,4.6457,80.05,-0.22067,-7e-05,0.2206,0.141573,34.406,-799.17208,-799.16295,-799.162006,-799.206854,9
138614,CC1(C)NCCS1(=O)=O,-2.2621,81.2,-0.2394,0.05152,0.29092,0.16688,36.706,-800.375291,-800.365678,-800.364734,-800.409519,9
138615,C=CN1CC(C)S1(=O)=O,-0.1569,83.22,-0.22625,0.01696,0.24321,0.142444,34.754,-799.15402,-799.144387,-799.143443,-799.189171,9
138616,CC1CN(C)CS1(=O)=O,2.8993,81.65,-0.22868,0.04842,0.2771,0.166743,36.017,-800.362362,-800.352744,-800.351799,-800.396887,9
138617,CC1CNC=CS1(=O)=O,6.4668,79.83,-0.22402,-0.00112,0.2229,0.144627,34.107,-799.173879,-799.164938,-799.163994,-799.207318,9
138618,CC1CNC(C)S1(=O)=O,0.8166,82.07,-0.25072,0.05276,0.30348,0.16696,36.222,-800.371847,-800.362253,-800.361309,-800.406304,9
138619,CC1CNCCS1(=O)=O,3.6209,80.69,-0.24265,0.05097,0.29362,0.168385,35.119,-800.373239,-800.364253,-800.363309,-800.406577,9
138620,C=Cn1cc(C)c(=O)s1,-2.0487,97.71,-0.20966,-0.04192,0.16774,0.119975,33.147,-760.895547,-760.886347,-760.885403,-760.930081,9
138621,CC1CN(C)C(=S)N1C,4.6142,99.05,-0.19735,0.00977,0.20712,0.180468,36.547,-743.424024,-743.41369,-743.412746,-743.459951,9
138622,CC1CN(C)C(=S)N1N,3.2982,95.18,-0.20588,0.00407,0.20995,0.169745,36.063,-759.447774,-759.437739,-759.436794,-759.482984,9
138623,CC1CN(C)C(=S)N1O,2.9179,92.02,-0.21722,-0.00632,0.2109,0.156373,35.291,-779.304685,-779.294993,-779.294049,-779.339381,9
138624,CC1CN(C)C(=S)NN1,5.6335,95.83,-0.19546,0.00393,0.19939,0.170656,35.168,-759.430923,-759.421354,-759.42041,-759.465888,9
138625,CC1CN(C)C(=S)NO1,4.7265,91.46,-0.20313,0.00166,0.20479,0.15682,34.927,-779.293052,-779.283435,-779.282491,-779.328179,9
138626,Cc1cn(C(N)=S)cn1,-0.6522,92.97,-0.22669,-0.05618,0.17051,0.122491,30.484,-757.100174,-757.091898,-757.090954,-757.133737,9
138627,Cc1cncn1C(N)=S,1.1381,91.14,-0.22474,-0.05527,0.16947,0.123539,31.64,-757.095188,-757.086669,-757.085725,-757.129122,9
138628,CC1(CN)CN1C(N)=S,-0.0057,94.19,-0.20531,-0.01337,0.19194,0.168305,38.389,-759.433842,-759.423442,-759.422498,-759.469537,9
138629,CC1C(N)CN1C(N)=S,4.6133,95.22,-0.19546,0.00532,0.20078,0.169299,37.273,-759.446819,-759.436667,-759.435723,-759.482479,9
138630,CC1C[N][CH]N1C(N)=S,-2.9367,93.9,-0.21214,-0.02968,0.18246,0.146812,33.572,-758.281108,-758.272038,-758.271093,-758.315529,9
138631,CC1CN(C(N)=S)C=N1,-1.2739,95.86,-0.21346,-0.03911,0.17435,0.146991,33.442,-758.281817,-758.272735,-758.271791,-758.316628,9
138632,Cc1cnc(N)cc1Cl,-1.4456,89.49,-0.20923,-0.01877,0.19046,0.122705,30.479,-802.468723,-802.460609,-802.459665,-802.50177,9
138633,Cc1cn([CH][NH])cc1Cl,1.6306,90.66,-0.22187,-0.02708,0.19479,0.122708,31.524,-802.434295,-802.425607,-802.424663,-802.468327,9
138634,Cc1c(N)cncc1Cl,-2.4722,88.24,-0.22025,-0.02242,0.19783,0.123601,31.656,-802.457689,-802.449314,-802.44837,-802.490882,9
138635,Cc1cnc(N)c(Cl)c1,-0.4748,89.98,-0.2122,-0.02284,0.18936,0.123424,31.862,-802.46847,-802.459943,-802.458999,-802.502126,9
138636,Cc1cnc(NC=N)s1,-0.2947,94.81,-0.20662,-0.01764,0.18898,0.121835,32.473,-757.076719,-757.067611,-757.066666,-757.111909,9
138637,CC1=CN([CH][NH])C([NH])=[SH]1,-1.227,93.23,-0.20311,-0.01799,0.18512,0.122006,32.437,-757.077074,-757.068285,-757.067341,-757.110896,9
138638,Cc1cnc(NC=O)s1,2.4395,89.28,-0.22194,-0.03101,0.19093,0.109524,31.262,-776.978419,-776.96953,-776.968585,-777.013771,9
138639,CC1=[SH]C(=O)N([CH][NH])[CH]1,-0.701,87.68,-0.22238,-0.02854,0.19384,0.110013,31.25,-776.983007,-776.974433,-776.973489,-777.016642,9
138640,C=C1CN=CNC(=S)N1,-2.3992,98.45,-0.22114,-0.04927,0.17187,0.125094,30.276,-757.073017,-757.064981,-757.064036,-757.106435,9
138641,C=C1CN([CH][NH])C(=S)N1,-4.1522,98.94,-0.20331,-0.03825,0.16506,0.122888,31.491,-757.069422,-757.060692,-757.059748,-757.103994,9
138642,CC1=CN=CNC(=S)N1,1.7363,98.2,-0.20947,-0.07694,0.13253,0.124038,29.282,-757.078973,-757.071315,-757.070371,-757.111696,9
138643,CC1(CN)CNC(=S)N1,-6.4181,93.8,-0.19491,0.00881,0.20372,0.170292,36.501,-759.47182,-759.46209,-759.461146,-759.506558,9
138644,CC1CN=CNC(=S)N1,3.255,94.72,-0.21204,-0.03631,0.17573,0.148641,32.235,-758.278676,-758.270086,-758.269142,-758.312565,9
138645,CC1CN([CH][NH])C(=S)N1,3.8905,95.4,-0.21296,-0.02627,0.18669,0.147437,32.868,-758.28993,-758.280927,-758.279983,-758.324568,9
138646,CC1CN(C)NC(=S)N1,-6.247,95.87,-0.19519,0.01169,0.20688,0.170259,35.619,-759.441225,-759.431781,-759.430837,-759.475761,9
138647,C=C1C=NC=NS1(=O)=O,-2.5499,76.59,-0.28647,-0.12701,0.15946,0.08574,26.315,-812.814258,-812.807457,-812.806513,-812.845616,9
138648,[CH2]C1=CN=C([NH])S1(=O)=O,-3.9857,79.8,-0.26618,-0.11234,0.15384,0.084949,29.345,-812.80781,-812.79972,-812.798775,-812.84137,9
138649,C=C1CN=CNS1(=O)=O,1.5704,75.18,-0.26155,-0.03591,0.22564,0.10911,31.057,-814.019683,-814.011402,-814.010457,-814.052701,9
138650,C=C1CN[C]([NH])S1(=O)=O,3.0932,78.07,-0.25107,-0.05264,0.19843,0.108296,28.09,-814.012856,-814.005675,-814.00473,-814.044595,9
138651,CC1=C(N)C=NS1(=O)=O,7.7774,76.81,-0.23115,-0.07678,0.15437,0.107374,31.759,-814.033076,-814.024255,-814.023311,-814.067121,9
138652,CC1=C(N)CNS1(=O)=O,-6.6507,78.07,-0.2287,0.00739,0.23609,0.13236,34.79,-815.233328,-815.22376,-815.222816,-815.268524,9
138653,CC1=CN=C(N)S1(=O)=O,-1.2726,77.83,-0.23093,-0.05712,0.17381,0.107413,31.769,-814.03298,-814.024183,-814.023238,-814.066596,9
138654,CC1(C)[N][CH]NS1(=O)=O,1.0461,75.64,-0.26624,-0.00969,0.25655,0.130991,34.457,-815.239969,-815.230838,-815.229894,-815.273581,9
138655,CC1(CN)CNS1(=O)=O,2.8931,77.36,-0.24613,0.04408,0.29021,0.155639,36.377,-816.408603,-816.398972,-816.398028,-816.44274,9
138656,CC1C(N)CNS1(=O)=O,5.4306,77.14,-0.26254,0.0402,0.30274,0.156556,35.482,-816.420069,-816.410682,-816.409738,-816.454847,9
138657,CC1C[N][C](N)S1(=O)=O,-0.0527,77.39,-0.25529,-0.01162,0.24367,0.132375,34.358,-815.239768,-815.230595,-815.229651,-815.273549,9
138658,CC1CN=CNS1(=O)=O,-1.3735,75.22,-0.26128,0.00159,0.26287,0.132646,32.968,-815.236307,-815.227539,-815.226595,-815.269711,9
138659,CC1CN([CH][NH])S1(=O)=O,1.9695,79.02,-0.25041,0.0017,0.25211,0.131354,33.563,-815.213201,-815.203703,-815.202759,-815.248383,9
138660,CC1CN(C)NS1(=O)=O,2.554,78.11,-0.22681,0.04664,0.27345,0.155,35.571,-816.383951,-816.374559,-816.373615,-816.417972,9
138661,Cc1cn([CH][NH])sc1=O,-1.6128,92.39,-0.22396,-0.05151,0.17245,0.108995,29.716,-776.958771,-776.950648,-776.949703,-776.992062,9
138662,CC1CN(C(N)=S)C1=O,-2.9768,90.39,-0.2165,-0.04439,0.17211,0.133998,33.418,-778.179024,-778.16976,-778.168816,-778.21385,9
138663,CC1(CNC(N)=S)CN1,2.0234,94.21,-0.2034,-0.00109,0.20231,0.168567,37.911,-759.439433,-759.429066,-759.428122,-759.476252,9
138664,CC1(CNC(N)=S)CO1,2.3886,90.05,-0.20212,0.00381,0.20593,0.15587,37.037,-779.326506,-779.316314,-779.31537,-779.363317,9
138665,Cc1c[nH]c(=O)cc1Cl,-1.6446,85.31,-0.22149,-0.0478,0.17369,0.111758,30.02,-822.349884,-822.34189,-822.340945,-822.382885,9
138666,Cc1cn(C=O)cc1Cl,-0.4541,85.23,-0.23425,-0.04391,0.19034,0.110224,30.539,-822.331916,-822.323408,-822.322464,-822.365815,9
138667,C=COc1ncc(C)s1,-1.1981,94.41,-0.21544,-0.01437,0.20107,0.120005,32.405,-760.891401,-760.882261,-760.881317,-760.926486,9
138668,CC1=CN(C=O)C([NH])=[SH]1,4.6468,87.73,-0.21418,-0.02716,0.18702,0.108968,31.685,-776.962967,-776.954218,-776.953274,-776.996968,9
138669,C=C1CN(C=O)C(=S)N1,4.1842,94.25,-0.23117,-0.0566,0.17457,0.111243,30.204,-776.983272,-776.974976,-776.974031,-777.017059,9
138670,CC1CN(C=O)C(=S)N1,7.2596,89.14,-0.20392,-0.0384,0.16552,0.134456,32.026,-778.171816,-778.16291,-778.161966,-778.206358,9
138671,C=C1C=NC(=O)S1(=O)=O,-5.1167,74.26,-0.26598,-0.12829,0.13769,0.072503,28.652,-832.699119,-832.691073,-832.690129,-832.732532,9
138672,C=C1CNC(=O)S1(=O)=O,3.2228,73.36,-0.26089,-0.05508,0.20581,0.096894,30.737,-833.913299,-833.904853,-833.903909,-833.946848,9
138673,CC1=C(N)COS1(=O)=O,7.7752,74.3,-0.22953,0.00799,0.23752,0.11868,30.649,-835.118087,-835.109676,-835.108732,-835.151858,9
138674,CC1=CNC(=O)S1(=O)=O,-2.5135,72.98,-0.25752,-0.06265,0.19487,0.09624,31.57,-833.926425,-833.917617,-833.916673,-833.960188,9
138675,CC1(CN)COS1(=O)=O,4.3499,73.46,-0.25538,0.02471,0.28009,0.143519,35.106,-836.295313,-836.285892,-836.284948,-836.329508,9
138676,CC1C(N)COS1(=O)=O,-6.0651,73.36,-0.26303,0.04979,0.31282,0.144266,34.248,-836.305,-836.295913,-836.294969,-836.339217,9
138677,CC1CN(C=O)S1(=O)=O,4.1522,74.29,-0.27315,-0.01392,0.25923,0.119026,32.558,-835.112536,-835.103202,-835.102258,-835.147765,9
138678,CC1CNC(=O)S1(=O)=O,3.2795,73.34,-0.25634,-0.01983,0.23651,0.120515,32.625,-835.132665,-835.123738,-835.122794,-835.166488,9
138679,Cc1c(N)c(=O)sn1C,4.0723,90.21,-0.19924,-0.02171,0.17753,0.132037,35.44,-778.150837,-778.14083,-778.139886,-778.186006,9
138680,Cc1cnc(C2CC2)s1,0.5627,97.12,-0.21945,-0.01445,0.205,0.145214,32.498,-724.958343,-724.949533,-724.948589,-724.992876,9
138681,Cc1cnc(C2CN2)s1,-0.2038,91.46,-0.23173,-0.0213,0.21043,0.133752,29.568,-740.992042,-740.984203,-740.983258,-741.025009,9
138682,Cc1cnc(C2CO2)s1,-1.0665,88.16,-0.23271,-0.02792,0.20479,0.121099,30.761,-760.876929,-760.868414,-760.86747,-760.910986,9
138683,Cc1cnc(C(=N)N)s1,0.2426,91.2,-0.22662,-0.04278,0.18384,0.121371,31.464,-757.098176,-757.089576,-757.088632,-757.132009,9
138684,Cc1cnc(C(N)=O)s1,1.999,85.87,-0.2465,-0.05414,0.19236,0.10974,32.145,-777.002161,-776.993146,-776.992202,-777.036547,9
138685,Cc1cnc(N2CC2)s1,-0.5554,92.91,-0.22545,-0.01643,0.20902,0.133245,29.551,-740.991169,-740.983409,-740.982465,-741.02386,9
138686,Cc1cnc([N+](=O)[O-])s1,5.692,81.67,-0.27194,-0.10208,0.16986,0.085343,28.504,-812.809156,-812.801022,-812.800078,-812.842908,9
138687,C=Cc1scc(N)c1C,1.8783,103.08,-0.19023,-0.02918,0.16105,0.144049,35.84,-724.963449,-724.953793,-724.952849,-724.998286,9
138688,C#Cc1scc(N)c1C,1.8933,99.63,-0.19749,-0.02609,0.1714,0.120096,35.19,-723.734723,-723.725377,-723.724433,-723.768636,9
138689,Cc1c(N)csc1C#N,-5.7909,92.46,-0.21807,-0.04754,0.17053,0.11004,32.856,-739.839831,-739.830914,-739.82997,-739.873539,9
138690,Cc1c(N)csc1CN,-2.4239,94.65,-0.19363,0.00249,0.19612,0.156962,37.137,-742.212355,-742.202305,-742.201361,-742.247732,9
138691,Cc1c(N)csc1C=O,-5.1184,92.58,-0.21144,-0.05898,0.15246,0.120725,33.529,-760.913822,-760.904679,-760.903735,-760.947803,9
138692,Cc1c(N)csc1CO,1.7863,91.14,-0.19678,-0.0031,0.19368,0.144195,36.367,-762.091946,-762.082049,-762.081105,-762.126934,9
138693,CC1=CN(C)[SH]=C1[N]N,2.2477,97.84,-0.17682,-0.00753,0.16929,0.143785,36.007,-758.21787,-758.207818,-758.206874,-758.253064,9
138694,CC1=CN(C)[SH]=C1[N]O,2.1808,93.18,-0.18087,-0.00864,0.17223,0.131059,35.354,-778.083251,-778.073402,-778.072457,-778.118074,9
138695,C=CC1(C)CNC(=S)N1,5.5415,95.58,-0.20036,0.00073,0.20109,0.157752,35.053,-742.217734,-742.208461,-742.207517,-742.252102,9
138696,C#CC1(C)CNC(=S)N1,-5.2045,93.81,-0.20352,-0.00541,0.19811,0.13376,34.312,-740.98422,-740.97511,-740.974166,-741.018348,9
138697,C=CN1C(=S)NCC1C,-5.5111,98.23,-0.20219,-0.01689,0.1853,0.15823,34.114,-742.214481,-742.205284,-742.20434,-742.248982,9
138698,C=C1CNC(=S)N1[CH][NH],5.8075,95.3,-0.19804,-0.02684,0.1712,0.122459,29.694,-757.063659,-757.055494,-757.05455,-757.09826,9
138699,CC1(C#N)CNC(=S)N1,-2.0047,88.8,-0.21793,-0.01631,0.20162,0.123296,32.38,-757.088173,-757.079407,-757.078462,-757.122076,9
138700,CC1CNC(=S)N1[CH][NH],-6.7147,94.0,-0.19242,-0.0248,0.16762,0.146819,32.975,-758.270179,-758.261102,-758.260158,-758.304803,9
138701,C=C1CNC(=S)N1C=O,-6.237,89.82,-0.20898,-0.04076,0.16822,0.11017,28.692,-776.963076,-776.955193,-776.954249,-776.996667,9
138702,CC1(C=O)CNC(=S)N1,2.945,89.18,-0.21234,-0.05045,0.16189,0.133508,33.379,-778.16409,-778.154876,-778.1539310000001,-778.198975,9
138703,CC1CNC(=S)N1C=O,-2.4112,88.91,-0.22039,-0.04053,0.17986,0.13507,31.891,-778.185771,-778.176962,-778.176017,-778.219956,9
138704,C=NN1C(=S)NCC1C,-4.1516,95.3,-0.20725,-0.03103,0.17622,0.145977,33.289,-758.241953,-758.232852,-758.231908,-758.276402,9
138705,C=C1CNC(=S)N2CC12,5.8664,94.72,-0.20022,-0.01757,0.18265,0.135862,30.506,-740.975894,-740.967953,-740.967009,-741.008983,9
138706,CC1=CNC(=S)N2CC12,5.2407,98.62,-0.20951,-0.04469,0.16482,0.135262,31.143,-740.989234,-740.98101,-740.980066,-741.022615,9
138707,CC1(C)NC(=S)N2CC21,-6.2154,94.97,-0.20412,-0.0209,0.18322,0.157319,34.044,-742.191132,-742.182332,-742.181388,-742.224687,9
138708,CC1CNC(=S)N2CC12,-6.0747,95.94,-0.19989,-0.02741,0.17248,0.159384,32.274,-742.182626,-742.174171,-742.173227,-742.216263,9
138709,C=C1CNC(=S)NC1=C,-4.8367,102.76,-0.20616,-0.04587,0.16029,0.135826,32.203,-741.021274,-741.012895,-741.011951,-741.054821,9
138710,[CH2]C1=C(C)[CH]NC(=S)N1,-4.2404,104.06,-0.20803,-0.03272,0.17531,0.135757,32.645,-741.043864,-741.035389,-741.034444,-741.077209,9
138711,C=C1NC(=S)NC1(C)C,-4.9839,100.74,-0.20762,-0.01488,0.19274,0.156614,36.427,-742.236632,-742.227002,-742.226057,-742.271664,9
138712,C=C1NC(=S)NCC1C,-5.2573,101.86,-0.20394,-0.01809,0.18585,0.159328,34.144,-742.231629,-742.222727,-742.221783,-742.265602,9
138713,CC1CNC(=S)NC1C,-5.9965,97.91,-0.19397,0.01071,0.20468,0.182542,36.19,-743.432526,-743.422951,-743.422006,-743.467183,9
138714,C=C1CNC(=S)N[C]1[NH],-2.8649,96.84,-0.21726,-0.0571,0.16016,0.124956,30.765,-757.085549,-757.077411,-757.076466,-757.119021,9
138715,CC1(C)NC(=S)N[C]1[NH],3.0175,95.05,-0.21631,-0.02693,0.18938,0.145925,34.943,-758.303534,-758.294215,-758.29327,-758.337943,9
138716,CC1CNC(=S)N[C]1[NH],-3.0172,96.05,-0.21523,-0.032,0.18323,0.148343,32.806,-758.297612,-758.288907,-758.287963,-758.331511,9
138717,C=C1CNC(=S)NC1=O,3.1667,92.14,-0.22205,-0.07082,0.15123,0.112817,29.702,-776.988099,-776.980111,-776.979167,-777.021484,9
138718,CC1(C)NC(=S)NC1=O,-2.95,89.78,-0.2224,-0.03888,0.18352,0.13378,33.857,-778.2056,-778.19644,-778.195496,-778.239869,9
138719,CC1CNC(=S)NC1=O,-2.918,90.04,-0.22078,-0.04428,0.1765,0.136279,31.687,-778.198192,-778.189658,-778.188714,-778.232007,9
138720,[CH2]C1=C[CH]NC(=S)NC1,-4.1074,106.12,-0.20443,-0.0431,0.16133,0.137223,31.254,-741.019407,-741.011291,-741.010347,-741.052648,9
138721,CC1=CNC(=S)NC=C1,-3.5918,104.47,-0.19203,-0.06536,0.12667,0.135801,30.514,-741.022038,-741.014194,-741.01325,-741.054814,9
138722,CC1=CNC(=S)NCC1,-5.0764,103.4,-0.1982,-0.02016,0.17804,0.160201,33.496,-742.226114,-742.217271,-742.216327,-742.260156,9
138723,CC1(C)C=CNC(=S)N1,-4.8126,98.93,-0.20428,-0.02065,0.18363,0.157918,35.29,-742.234488,-742.225176,-742.224231,-742.26976,9
138724,CC1CNC(=S)N(C)C1,-6.0369,99.28,-0.19189,0.01166,0.20355,0.182071,35.875,-743.424081,-743.414247,-743.413303,-743.459448,9
138725,CC1C=CNC(=S)NC1,-4.7606,100.66,-0.20156,-0.02256,0.179,0.160552,33.19,-742.222524,-742.213841,-742.212897,-742.256358,9
138726,C=C1CNC(=S)NC=N1,-2.5098,100.05,-0.21713,-0.05172,0.16541,0.125265,30.298,-757.075548,-757.06756,-757.066616,-757.108826,9
138727,CC1=CNC(=S)NC=N1,1.8371,100.02,-0.20816,-0.07725,0.13091,0.123945,29.416,-757.078008,-757.070333,-757.069389,-757.110705,9
138728,CC1CNC(=S)N(C)N1,-5.8477,95.82,-0.19273,0.00973,0.20246,0.170102,35.517,-759.440904,-759.431008,-759.430064,-759.476859,9
138729,CC1CNC(=S)NC=N1,-3.0649,95.49,-0.21258,-0.03567,0.17691,0.148671,32.224,-758.279965,-758.2714,-758.270456,-758.313867,9
138730,CC1CNC(=S)N(C)O1,5.5138,93.57,-0.19851,0.00309,0.2016,0.156739,35.131,-779.300153,-779.290371,-779.289427,-779.335483,9
138731,CC1CNC(=S)NN1C,6.2939,97.76,-0.19441,0.00693,0.20134,0.170345,35.569,-759.435383,-759.425968,-759.425024,-759.469776,9
138732,C=C1C=NNC(=S)NC1,-4.8689,102.66,-0.21128,-0.06255,0.14873,0.124928,30.386,-757.042688,-757.03465,-757.033706,-757.075987,9
138733,CC1=CNC(=S)N(N)C1,4.2854,97.05,-0.20746,-0.0201,0.18736,0.146975,34.288,-758.251399,-758.241862,-758.240918,-758.286587,9
138734,CC1=CNC(=S)NN=C1,3.804,101.75,-0.21358,-0.08256,0.13102,0.12367,29.537,-757.048835,-757.041088,-757.040144,-757.081652,9
138735,CC1=CNC(=S)NNC1,-4.9971,100.73,-0.19757,-0.02128,0.17629,0.147971,33.368,-758.234047,-758.225242,-758.224298,-758.267883,9
138736,CC1(C)C=NNC(=S)N1,-5.2323,95.58,-0.21108,-0.03961,0.17147,0.145855,32.355,-758.263311,-758.254991,-758.254046,-758.296379,9
138737,CC1CNC(=S)N(N)C1,-5.2078,95.12,-0.19843,0.00745,0.20588,0.171033,35.602,-759.449184,-759.439431,-759.438487,-759.484269,9
138738,CC1C=NNC(=S)NC1,-5.193,97.5,-0.20809,-0.03621,0.17188,0.148231,32.368,-758.247641,-758.239024,-758.23808,-758.281587,9
138739,C=C1CNC(=S)NOC1,-4.8639,93.82,-0.20978,-0.02929,0.18049,0.135587,31.558,-778.081794,-778.073496,-778.072552,-778.11525,9
138740,CC1=CNC(=S)N(O)C1,-4.9113,93.76,-0.21432,-0.02069,0.19363,0.133616,33.463,-778.112412,-778.103279,-778.102335,-778.146881,9
138741,CC1=CNC(=S)NOC1,-4.8402,98.15,-0.21003,-0.03808,0.17195,0.135095,32.167,-778.097212,-778.088657,-778.087713,-778.130838,9
138742,CC1CNC(=S)N(O)C1,-5.5088,91.2,-0.2088,0.00361,0.21241,0.157829,34.546,-779.307781,-779.298508,-779.297564,-779.34225,9
138743,CC1CNC(=S)NOC1,5.4693,91.47,-0.20601,-0.00701,0.199,0.158442,34.208,-779.290851,-779.281842,-779.280898,-779.325037,9
138744,C=C1CNCS(=O)(=O)C1,-3.64,82.16,-0.23538,-0.00982,0.22556,0.144877,33.112,-799.163717,-799.155201,-799.154257,-799.196891,9
138745,CC1CN(C)S(=O)(=O)C1,4.2203,81.6,-0.24748,0.05705,0.30453,0.167031,35.742,-800.373806,-800.364204,-800.36326,-800.408687,9
138746,CC1CNCS(=O)(=O)C1,3.8591,80.94,-0.23278,0.0522,0.28498,0.168375,35.015,-800.372158,-800.363183,-800.362238,-800.40554,9
138747,C=C1CNCS(=O)(=O)N1,3.0642,78.42,-0.23652,0.00741,0.24393,0.133235,32.959,-815.2115,-815.202953,-815.202009,-815.245016,9
138748,CC1(CN)CS(=O)(=O)N1,-5.7327,77.51,-0.25602,0.05151,0.30753,0.155031,36.562,-816.408032,-816.39842,-816.397476,-816.442373,9
138749,CC1CN(C)S(=O)(=O)N1,-4.1107,76.93,-0.25482,0.05947,0.31429,0.156145,34.738,-816.419991,-816.410738,-816.409794,-816.454297,9
138750,CC1CNCS(=O)(=O)N1,-4.1799,77.76,-0.23207,0.05625,0.28832,0.157101,34.425,-816.424714,-816.415886,-816.414941,-816.458014,9
138751,C=C1CNCS(=O)(=O)O1,3.1147,74.27,-0.2564,-0.00199,0.25441,0.120915,31.575,-835.092701,-835.084425,-835.083481,-835.126051,9
138752,CC1(CN)CS(=O)(=O)O1,-5.2752,73.48,-0.25743,0.03732,0.29475,0.142758,35.367,-836.300795,-836.291379,-836.290435,-836.335174,9
138753,CC1CN(C)S(=O)(=O)O1,3.296,73.8,-0.26218,0.04854,0.31072,0.143177,33.998,-836.306826,-836.297552,-836.296608,-836.34153,9
138754,CC1CNCS(=O)(=O)O1,-3.841,74.27,-0.2457,0.05476,0.30046,0.144724,33.34,-836.312093,-836.303441,-836.302497,-836.345267,9
138755,Cc1c[nH]c2ccsc12,0.7032,92.97,-0.19044,0.00332,0.19376,0.123722,30.448,-723.788036,-723.780193,-723.779249,-723.820475,9
138756,Cc1c[nH]c2ncsc12,-1.5721,88.93,-0.20354,-0.01546,0.18808,0.112313,29.169,-739.845868,-739.838264,-739.83732,-739.878156,9
138757,Cc1c[nH]c2nnsc12,-4.5026,85.76,-0.22943,-0.04587,0.18356,0.099898,28.51,-755.869379,-755.861826,-755.860882,-755.901656,9
138758,Cc1c[nH]c2sccc12,0.817,92.29,-0.19649,0.01429,0.21078,0.123567,30.593,-723.783277,-723.77536,-723.774416,-723.815801,9
138759,Cc1c[nH]c2scnc12,0.2341,88.69,-0.2041,-0.00641,0.19769,0.112006,29.481,-739.838188,-739.830416,-739.829472,-739.870732,9
138760,Cc1c[nH]c2sncc12,2.8429,87.72,-0.20992,-0.00599,0.20393,0.112283,29.152,-739.834569,-739.826943,-739.825999,-739.86688,9
138761,Cc1c[nH]c2snnc12,-2.5958,86.24,-0.21962,-0.03711,0.18251,0.099641,28.894,-755.864994,-755.857246,-755.856302,-755.897492,9
138762,C=Cc1[nH]cc(C)c1Cl,-0.3285,95.66,-0.19612,-0.01551,0.18061,0.133736,33.384,-786.377724,-786.368554,-786.36761,-786.412246,9
138763,C#Cc1[nH]cc(C)c1Cl,-0.0393,92.26,-0.20575,-0.00931,0.19644,0.109686,32.72,-785.147459,-785.138496,-785.137552,-785.181562,9
138764,Cc1c[nH]cc(Cl)c1=O,-2.8055,84.35,-0.21979,-0.02248,0.19731,0.11166,30.441,-822.334602,-822.326399,-822.325454,-822.36784,9
138765,Cc1c[nH]c(C#N)c1Cl,-3.8757,85.49,-0.23575,-0.03215,0.2036,0.099636,30.342,-801.251365,-801.242834,-801.24189,-801.285306,9
138766,Cc1c[nH]c(CN)c1Cl,2.4644,87.9,-0.19854,0.03691,0.23545,0.146723,34.413,-803.630152,-803.620656,-803.619712,-803.665106,9
138767,Cc1c[nH]c(CO)c1Cl,-0.4828,83.98,-0.20818,0.02405,0.23223,0.133867,33.756,-823.507957,-823.498522,-823.497577,-823.543165,9
138768,CC1=CNC(N=C[NH])=[SH]1,4.5134,99.78,-0.20308,-0.02143,0.18165,0.121134,32.874,-757.066183,-757.057004,-757.056059,-757.10081,9
138769,CC1=CNC([N]C=O)=[SH]1,6.6552,92.67,-0.21933,-0.03542,0.18391,0.108774,31.815,-776.965313,-776.956332,-776.955388,-776.999726,9
138770,[CH2][N][N]C1=[SH]C(C)=CN1,-2.2037,102.74,-0.18797,-0.01467,0.1733,0.12047,32.88,-757.042653,-757.033603,-757.032659,-757.076864,9
138771,Cc1c[nH]c(=O)c(Cl)c1,-5.4448,86.14,-0.21711,-0.04744,0.16967,0.111689,30.047,-822.347351,-822.339236,-822.338292,-822.380607,9
138772,C#CC1=C(C)C([NH])=[SH]N1,-2.5859,98.07,-0.19393,-0.04364,0.15029,0.107316,32.511,-739.76053,-739.751664,-739.75072,-739.794374,9
138773,CC1=C(C#N)N[SH]=C1[NH],1.5961,90.91,-0.21361,-0.06582,0.14779,0.09698,30.433,-755.861761,-755.853258,-755.852313,-755.895427,9
138774,C=N[N]C1=[SH]NC=C1C,3.2089,103.32,-0.18479,-0.033,0.15179,0.119458,31.583,-757.027331,-757.018556,-757.017612,-757.061421,9
138775,C#Cc1[nH]sc(=O)c1C,4.4986,92.41,-0.216,-0.05606,0.15994,0.095331,31.429,-759.666593,-759.657838,-759.656893,-759.700537,9
138776,Cc1cnn2ccsc12,-1.0945,88.93,-0.2059,-0.01189,0.19401,0.112005,28.4,-739.820519,-739.812994,-739.81205,-739.853126,9
138777,Cc1cnn2cnsc12,1.4324,84.54,-0.22128,-0.03326,0.18802,0.100407,27.182,-755.871588,-755.864234,-755.86329,-755.904206,9
138778,Cc1cnn2ncsc12,0.1475,85.04,-0.22487,-0.03523,0.18964,0.100209,27.246,-755.853738,-755.846402,-755.845458,-755.886267,9
138779,Cc1cnn2sccc12,-0.3405,90.13,-0.20494,-0.02613,0.17881,0.111472,28.522,-739.805654,-739.798044,-739.7971,-739.838487,9
138780,Cc1cnn2scnc12,0.877,86.44,-0.22201,-0.04635,0.17566,0.099775,27.402,-755.859635,-755.852102,-755.851158,-755.893599,9
138781,Cc1cnn(C(N)=S)c1,-2.3843,94.31,-0.22069,-0.05108,0.16961,0.123402,31.633,-757.093074,-757.084395,-757.083451,-757.127361,9
138782,CC1=CN(C(N)=S)NC1,-4.3801,100.18,-0.1957,-0.01174,0.18396,0.146645,34.141,-758.243022,-758.233792,-758.232848,-758.277631,9
138783,CC1C=NN(C(N)=S)C1,-4.4883,97.35,-0.20041,-0.0308,0.16961,0.145878,34.132,-758.264379,-758.254853,-758.253909,-758.300011,9
138784,CC1CNN(C(N)=S)C1,4.7871,94.93,-0.19296,0.01464,0.2076,0.17095,35.235,-759.446645,-759.437256,-759.436312,-759.481452,9
138785,Cc1cnnc(C)c1Cl,-2.4259,86.44,-0.23482,-0.05162,0.1832,0.121705,31.205,-802.427637,-802.419076,-802.418132,-802.461229,9
138786,Cc1cn(N)c(C)c1Cl,3.1844,88.84,-0.19951,0.03354,0.23305,0.14484,35.592,-803.602738,-803.592691,-803.591747,-803.63824,9
138787,C=NN1C=C(C)[SH]=C1[NH],2.2161,97.09,-0.19827,-0.02846,0.16981,0.119961,33.17,-757.027694,-757.018621,-757.017677,-757.062047,9
138788,C=NN1[CH]C(C)=[SH]C1=O,-1.3352,89.42,-0.21737,-0.03248,0.18489,0.108684,31.64,-776.942188,-776.933525,-776.932581,-776.975823,9
138789,C=NN1CC(C)NC1=S,5.6057,98.5,-0.19969,-0.02747,0.17222,0.145856,33.224,-758.242617,-758.233573,-758.232629,-758.277109,9
138790,CC1CNN(C)C(=S)N1,5.0522,96.66,-0.19148,0.01454,0.20602,0.170571,35.313,-759.435119,-759.425571,-759.424626,-759.470033,9
138791,Cc1cnnc(N)c1Cl,-2.9548,84.16,-0.22793,-0.04315,0.18478,0.110288,29.675,-818.485732,-818.477691,-818.476747,-818.518797,9
138792,Cc1cn(N)c(N)c1Cl,-3.7092,85.29,-0.17291,0.04773,0.22064,0.134163,35.389,-819.649249,-819.639523,-819.638578,-819.683857,9
138793,Cc1cnnc(O)c1Cl,-1.7766,79.61,-0.24549,-0.05556,0.18993,0.099075,29.203,-838.363444,-838.355506,-838.354561,-838.396451,9
138794,Cc1cn(N)c(O)c1Cl,4.5937,81.08,-0.1855,0.04249,0.22799,0.121997,33.803,-839.525569,-839.516261,-839.515316,-839.559922,9
138795,C=C1C=NN=CS1(=O)=O,0.1765,76.34,-0.26879,-0.11887,0.14992,0.084299,29.112,-812.767311,-812.759454,-812.75851,-812.800105,9
138796,C=C1C=NNCS1(=O)=O,-2.395,79.95,-0.23603,-0.06532,0.17071,0.109171,30.882,-813.988238,-813.980161,-813.979216,-814.02096,9
138797,C=C1C([NH])=N[CH]S1(=O)=O,1.6932,76.64,-0.28505,-0.09889,0.18616,0.085047,29.268,-812.809481,-812.801528,-812.800584,-812.84266,9
138798,[CH2]C1=C([NH])NCS1(=O)=O,-2.3909,77.73,-0.25093,-0.06334,0.18759,0.108385,29.955,-814.018958,-814.01102,-814.010076,-814.052159,9
138799,C=C1CNN=CS1(=O)=O,4.3681,77.35,-0.24789,-0.0465,0.20139,0.10908,31.055,-813.978999,-813.970793,-813.969849,-814.011973,9
138800,CC1=C(N)N=CS1(=O)=O,-5.3048,77.33,-0.22291,-0.0769,0.14601,0.106911,29.911,-814.023456,-814.015349,-814.014405,-814.056485,9
138801,CC1(C)N[N][CH]S1(=O)=O,-3.7477,76.37,-0.25431,-0.04046,0.21385,0.130658,34.594,-815.19861,-815.1895,-815.188555,-815.232161,9
138802,CC1[CH][N]N(C)S1(=O)=O,1.5892,77.16,-0.24785,-0.02814,0.21971,0.130745,33.834,-815.203648,-815.194369,-815.193425,-815.237851,9
138803,CC1[CH][N]NCS1(=O)=O,-2.5697,76.52,-0.2471,-0.02886,0.21824,0.132372,32.78,-815.195,-815.186261,-815.185317,-815.228942,9
138804,CC1[C]([NH])NCS1(=O)=O,1.9809,77.14,-0.25122,0.00505,0.25627,0.132207,33.718,-815.235782,-815.226754,-815.22581,-815.269666,9
138805,C=NN1CC(C)S1(=O)=O,-1.7827,80.4,-0.24637,-0.01622,0.23015,0.130235,33.908,-815.18114,-815.171747,-815.170803,-815.215729,9
138806,CC1CNN=CS1(=O)=O,4.8443,76.78,-0.24659,-0.03163,0.21496,0.132583,32.999,-815.19675,-815.188044,-815.1871,-815.230087,9
138807,CC1CNN(C)S1(=O)=O,1.216,77.43,-0.25736,0.05029,0.30765,0.155409,35.403,-816.39046,-816.380929,-816.379985,-816.425123,9
138808,C=Nn1cc(C)c(=O)s1,-2.0883,96.18,-0.21892,-0.05342,0.1655,0.107882,32.222,-776.924673,-776.915692,-776.914747,-776.958923,9
138809,Cc1c(N)n(C)sc1=O,-4.7716,89.8,-0.19917,-0.00968,0.18949,0.13187,35.726,-778.157809,-778.147612,-778.146668,-778.193902,9
138810,CC1C=NNC(=S)N1C,-4.6167,93.58,-0.20885,-0.03466,0.17419,0.146616,33.169,-758.253349,-758.244225,-758.243281,-758.287951,9
138811,CC1CN(N)C(=S)N1C,-4.3341,95.06,-0.20561,0.00348,0.20909,0.169546,36.183,-759.44657,-759.436391,-759.435446,-759.482137,9
138812,CC1CNNC(=S)N1C,5.7828,94.87,-0.19415,0.00678,0.20093,0.170826,35.202,-759.435611,-759.426181,-759.425236,-759.470261,9
138813,C=C1CNNC(=S)NC1,5.8186,94.44,-0.19393,-0.00893,0.185,0.147902,33.178,-758.221813,-758.213171,-758.212226,-758.255643,9
138814,CC1=CN(N)C(=S)NC1,-4.2827,97.54,-0.20776,-0.02027,0.18749,0.147124,32.06,-758.250326,-758.241757,-758.240813,-758.283859,9
138815,CC1CNNC(=S)NC1,5.3279,95.98,-0.20219,-0.01528,0.18691,0.172316,34.259,-759.439512,-759.430555,-759.42961,-759.47351,9
138816,Cc1c(N)[nH]c(N)c1Cl,1.7098,84.41,-0.18337,0.04823,0.2316,0.133997,35.926,-819.683609,-819.673459,-819.672515,-819.719047,9
138817,Cc1c(N)[nH]c(O)c1Cl,5.0554,80.15,-0.15056,0.04458,0.19514,0.118319,29.63,-839.545913,-839.537411,-839.536467,-839.580358,9
138818,[CH2]C1=C([NH])NOS1(=O)=O,-3.4046,70.4,-0.26876,-0.08458,0.18418,0.084471,30.006,-849.899231,-849.891226,-849.890282,-849.932119,9
138819,CC1[C]([NH])NOS1(=O)=O,2.751,69.63,-0.27503,-0.02704,0.24799,0.10786,31.875,-851.120119,-851.11158,-851.110636,-851.153431,9
138820,C=Cc1snc(N)c1C,0.4784,97.66,-0.20997,-0.04451,0.16546,0.132687,34.533,-741.024237,-741.014814,-741.01387,-741.059107,9
138821,C#Cc1snc(N)c1C,-0.7068,94.55,-0.20644,-0.03886,0.16758,0.107849,32.75,-739.794001,-739.785166,-739.784222,-739.827591,9
138822,Cc1c(N)nsc1C#N,4.6824,87.69,-0.22519,-0.06154,0.16365,0.097633,30.524,-755.897174,-755.888738,-755.887793,-755.930577,9
138823,Cc1c(N)nsc1CN,-1.7862,90.4,-0.20632,-0.00886,0.19746,0.145535,35.799,-758.273455,-758.263687,-758.262743,-758.308359,9
138824,Cc1c(N)nsc1C=O,-2.0483,87.0,-0.2263,-0.07624,0.15006,0.109264,32.391,-776.970964,-776.962051,-776.961106,-777.004799,9
138825,Cc1c(N)nsc1CO,0.2459,86.52,-0.21341,-0.01848,0.19493,0.133093,34.916,-778.153028,-778.14351,-778.142566,-778.187588,9
138826,C=C1CNNS(=O)(=O)C1,-4.1934,78.02,-0.24543,-0.01366,0.23177,0.133354,32.566,-815.188365,-815.180045,-815.179101,-815.221295,9
138827,CC1=CN(N)S(=O)(=O)C1,3.1379,79.03,-0.22608,0.00577,0.23185,0.131849,34.093,-815.197133,-815.188056,-815.187112,-815.231091,9
138828,CC1CN(N)S(=O)(=O)C1,3.7163,77.47,-0.24916,0.05186,0.30102,0.156099,35.198,-816.393125,-816.383814,-816.38287,-816.427922,9
138829,CC1CNNS(=O)(=O)C1,4.6555,77.4,-0.25813,0.04592,0.30405,0.156847,34.116,-816.393546,-816.384895,-816.383951,-816.426535,9
138830,CC1CN(N)S(=O)(=O)O1,2.7505,69.97,-0.27809,0.04435,0.32244,0.132289,33.564,-852.328146,-852.319186,-852.318242,-852.36221,9
138831,CC1CNNS(=O)(=O)O1,-4.7032,70.14,-0.25662,0.05246,0.30908,0.133189,32.69,-852.334108,-852.32569,-852.324746,-852.367015,9
138832,CC1=CN(C(N)=S)OC1,5.7018,101.08,-0.19226,-0.02066,0.1716,0.131295,33.011,-778.085921,-778.076495,-778.075551,-778.121805,9
138833,Cc1cn(O)c(C)c1Cl,2.4813,85.31,-0.20544,0.03174,0.23718,0.131493,35.108,-823.458903,-823.448934,-823.447989,-823.494233,9
138834,Cc1cn(O)c(N)c1Cl,-2.3912,81.6,-0.18474,0.0354,0.22014,0.120648,34.911,-839.504522,-839.494672,-839.493728,-839.53953,9
138835,Cc1c(N)oc(N)c1Cl,-1.4245,81.42,-0.17236,0.03939,0.21175,0.121368,34.814,-839.55528,-839.545358,-839.544413,-839.59072,9
138836,C=C1C=NOCS1(=O)=O,-0.5382,75.04,-0.26826,-0.08539,0.18287,0.095777,30.02,-833.837598,-833.829595,-833.828651,-833.870429,9
138837,CC1C=NOCS1(=O)=O,-0.8751,72.92,-0.27183,-0.04998,0.22185,0.118734,32.321,-835.048331,-835.03963,-835.038685,-835.082014,9
138838,CC1CN(O)C(=S)N1C,-5.1013,92.24,-0.21798,-0.00748,0.2105,0.156279,35.377,-779.303308,-779.293555,-779.292611,-779.338155,9
138839,CC1=CN(O)C(=S)NC1,-4.9201,95.21,-0.20324,-0.02738,0.17586,0.133441,33.487,-778.107886,-778.098771,-778.097827,-778.142283,9
138840,CC1=CN(O)S(=O)(=O)C1,5.0259,75.49,-0.24277,-0.01226,0.23051,0.118415,33.438,-835.051731,-835.042849,-835.041904,-835.085358,9
138841,CC1CN(O)S(=O)(=O)C1,-4.4776,74.65,-0.26591,0.02756,0.29347,0.142874,34.359,-836.252456,-836.243417,-836.242473,-836.286622,9
138842,CC1CN(O)S(=O)(=O)N1,-4.2862,70.27,-0.2666,0.04195,0.30855,0.1317,34.015,-852.303529,-852.294574,-852.29363,-852.337327,9
138843,C=CC1(C)CNS1(=O)=O,3.1422,80.74,-0.26188,-0.00848,0.2534,0.142418,35.255,-799.148252,-799.138716,-799.137772,-799.183026,9
138844,C#CC1(C)CNS1(=O)=O,2.3232,78.25,-0.26625,-0.00166,0.26459,0.11841,34.589,-797.916046,-797.90673,-797.905786,-797.95013,9
138845,C=CC1NS(=O)(=O)C1C,3.449,79.61,-0.26127,-0.00848,0.25279,0.142567,34.924,-799.149635,-799.140147,-799.139203,-799.184365,9
138846,C#CC1NS(=O)(=O)C1C,-3.805,77.51,-0.2705,0.00589,0.27639,0.118512,34.209,-797.916927,-797.907615,-797.90667,-797.951623,9
138847,CC1(C#N)CNS1(=O)=O,-0.4498,72.83,-0.28818,-0.0224,0.26578,0.108097,32.531,-814.018604,-814.009647,-814.008703,-814.052486,9
138848,CC1C(C#N)NS1(=O)=O,-0.4368,72.38,-0.29057,-0.01557,0.275,0.108107,32.241,-814.019491,-814.010532,-814.009588,-814.053887,9
138849,CC1(C=O)CNS1(=O)=O,1.1945,71.9,-0.27203,-0.05336,0.21867,0.118626,33.295,-835.096064,-835.086847,-835.085903,-835.130371,9
138850,CC1C(C=O)NS1(=O)=O,-2.2957,71.93,-0.27313,-0.05699,0.21614,0.11867,32.709,-835.097447,-835.088328,-835.087384,-835.132181,9
138851,Cc1cnsc1C1CC1,1.9091,93.83,-0.23399,-0.0242,0.20979,0.144924,32.466,-724.948197,-724.939306,-724.938362,-724.983614,9
138852,Cc1cnsc1C1CN1,2.3251,90.02,-0.23768,-0.02346,0.21422,0.13369,31.443,-740.988722,-740.979994,-740.97905,-741.023588,9
138853,Cc1cnsc1C1CO1,-1.9964,85.88,-0.24809,-0.03548,0.21261,0.12127,30.592,-760.86704,-760.85861,-760.857666,-760.901053,9
138854,C=CCc1sncc1C,2.7392,94.53,-0.24335,-0.02719,0.21616,0.143924,33.616,-724.956602,-724.947203,-724.946258,-724.992165,9
138855,C#CCc1sncc1C,2.2602,90.03,-0.24754,-0.02924,0.2183,0.119863,32.996,-723.723889,-723.714671,-723.713727,-723.759165,9
138856,Cc1cnsc1CC#N,-0.4513,84.95,-0.26163,-0.0442,0.21743,0.109501,30.925,-739.830528,-739.821647,-739.820703,-739.865863,9
138857,Cc1cnsc1CCN,-2.5103,92.05,-0.23981,-0.02216,0.21765,0.156723,35.022,-742.212308,-742.202414,-742.20147,-742.248708,9
138858,Cc1cnsc1CC=O,-0.5018,86.13,-0.24972,-0.0495,0.20022,0.119902,31.794,-760.904146,-760.894946,-760.894002,-760.939983,9
138859,Cc1cnsc1CCO,1.3404,87.97,-0.24824,-0.03097,0.21727,0.144608,33.929,-762.093742,-762.084378,-762.083434,-762.12871,9
138860,Cc1cnsc1C=NN,2.661,98.71,-0.21649,-0.05389,0.1626,0.121192,32.672,-757.049558,-757.040462,-757.039518,-757.08431,9
138861,Cc1cnsc1C(=N)N,-2.4768,88.72,-0.24409,-0.05062,0.19347,0.122062,32.712,-757.084218,-757.075351,-757.074407,-757.11841,9
138862,Cc1cnsc1C=NO,2.2811,91.12,-0.23666,-0.06176,0.1749,0.108831,31.653,-776.911363,-776.90256,-776.901616,-776.945535,9
138863,Cc1cnsc1C(N)=O,0.8154,83.23,-0.25773,-0.06144,0.19629,0.108999,30.413,-776.989543,-776.981042,-776.980097,-777.023758,9
138864,Cc1cnsc1N1CC1,3.1056,90.68,-0.21839,-0.01519,0.2032,0.133133,31.581,-740.982167,-740.973436,-740.972491,-741.016734,9
138865,Cc1cnsc1NC=N,-3.3308,88.79,-0.22724,-0.02764,0.1996,0.122123,32.084,-757.071509,-757.062688,-757.061744,-757.105588,9
138866,Cc1cnsc1NC=O,1.3783,84.1,-0.24403,-0.03873,0.2053,0.109804,30.904,-776.973267,-776.964635,-776.963691,-777.007304,9
138867,Cc1cnsc1[N+](=O)[O-],-1.9298,78.71,-0.28108,-0.10846,0.17262,0.085537,28.302,-812.804483,-812.796484,-812.79554,-812.837951,9
138868,C=COc1sncc1C,-1.5351,92.06,-0.22804,-0.02449,0.20355,0.119654,32.412,-760.877114,-760.867871,-760.866927,-760.912816,9
138869,C=Cc1csc(N)c1C,-0.3413,101.6,-0.19051,-0.01499,0.17552,0.14434,35.699,-724.957074,-724.947587,-724.946643,-724.991387,9
138870,C#Cc1csc(N)c1C,1.7616,98.07,-0.18285,-0.00957,0.17328,0.118384,34.704,-723.729368,-723.719776,-723.718832,-723.764433,9
138871,Cc1c(C#N)csc1N,-5.6405,91.26,-0.20139,-0.03093,0.17046,0.108355,32.35,-739.836387,-739.827243,-739.826299,-739.871075,9
138872,Cc1c(C=O)csc1N,3.8059,91.24,-0.19321,-0.04381,0.1494,0.11891,31.072,-760.908942,-760.900408,-760.899464,-760.942547,9
138873,Cc1c(CO)csc1N,1.6254,91.06,-0.19371,0.00505,0.19876,0.144064,36.47,-762.089894,-762.079892,-762.078947,-762.125033,9
138874,Cc1c(N)sc(N)c1Cl,-1.8851,96.24,-0.15272,0.00539,0.15811,0.115135,31.657,-1162.5258,-1162.516829,-1162.515885,-1162.560456,9
138875,Cc1c(N)sc(N)c1C,-0.8384,96.44,-0.1805,0.01503,0.19553,0.155283,38.724,-742.217054,-742.20639,-742.205446,-742.252601,9
138876,Cc1c(N)sc(N)c1N,0.074,93.18,-0.17393,0.01852,0.19245,0.145052,38.099,-758.266607,-758.256308,-758.255364,-758.301475,9
138877,Cc1c(N)sc(N)c1O,0.0175,88.85,-0.1765,0.0163,0.1928,0.132911,36.671,-778.147428,-778.137483,-778.136539,-778.182072,9
138878,CC1=C(N)[SH]=C([NH])N1C,-2.9187,92.95,-0.1731,0.01563,0.18873,0.144083,36.692,-758.263569,-758.253383,-758.252439,-758.298964,9
138879,Cc1c(N)sc(O)c1C,1.0935,91.82,-0.18097,0.01352,0.19449,0.142609,37.898,-762.093018,-762.082516,-762.081572,-762.128269,9
138880,Cc1c(N)sc(O)c1N,-0.7477,88.61,-0.17017,0.01866,0.18883,0.132203,37.374,-778.139134,-778.129001,-778.128057,-778.173683,9
138882,CC1=C([NH])N(C)[SH]=C1N,-1.4002,93.66,-0.1793,-0.02282,0.15648,0.141954,32.09,-758.248634,-758.239702,-758.238758,-758.283319,9
138883,C[C]1C(=O)N(C)[SH]=C1N,-2.8994,88.72,-0.20242,-0.02145,0.18097,0.130622,32.646,-778.161119,-778.151972,-778.151028,-778.195274,9
138884,[CH2]C1=C([CH2])S(=O)(=O)N=C1,6.29,81.81,-0.2727,-0.09627,0.17643,0.096546,30.201,-796.764413,-796.756378,-796.755433,-796.797579,9
138885,[CH2]C1=C([CH2])S(=O)(=O)NC1,-4.8656,81.07,-0.25725,-0.06745,0.1898,0.120444,32.131,-797.956754,-797.948344,-797.947399,-797.990363,9
138886,[CH2]C1=C(C)[CH]NS1(=O)=O,-4.1967,82.96,-0.2249,-0.05092,0.17398,0.119559,33.147,-797.971555,-797.962734,-797.96179,-798.005292,9
138887,C=C1C(C)CNS1(=O)=O,-5.0675,80.31,-0.272,-0.03056,0.24144,0.143884,34.01,-799.164417,-799.155419,-799.154474,-799.199332,9
138888,CC1CNS(=O)(=O)C1C,-4.0506,80.0,-0.25661,0.05197,0.30858,0.167451,36.013,-800.377922,-800.3684,-800.367455,-800.412319,9
138889,CC1=C([NH])S(=O)(=O)N[CH]1,2.7422,78.27,-0.24367,-0.06845,0.17522,0.108283,32.186,-814.028464,-814.01969,-814.018746,-814.062294,9
138890,CC1=CNS(=O)(=O)C1N,3.3796,77.8,-0.23136,0.00418,0.23554,0.132185,34.545,-815.227211,-815.217956,-815.217012,-815.261795,9
138891,CC1(C)NS(=O)(=O)C1N,-3.9561,78.05,-0.25039,0.04517,0.29556,0.154464,37.447,-816.416975,-816.407147,-816.406203,-816.451503,9
138892,CC1CNS(=O)(=O)C1N,-3.8758,76.89,-0.2533,0.04715,0.30045,0.155984,35.866,-816.416248,-816.406551,-816.405607,-816.451366,9
138893,C=C1C=NS(=O)(=O)C1=O,-6.4584,73.37,-0.2691,-0.1254,0.1437,0.072872,28.464,-832.704946,-832.697085,-832.696141,-832.737915,9
138894,C=C1CNS(=O)(=O)C1=O,-4.6709,73.37,-0.26701,-0.10142,0.16559,0.096573,30.561,-833.899914,-833.891596,-833.890652,-833.933335,9
138895,CC1=CNS(=O)(=O)C1=O,3.728,74.58,-0.25426,-0.08464,0.16962,0.09558,31.771,-833.921694,-833.912801,-833.911857,-833.955737,9
138896,CC1=CNS(=O)(=O)C1O,3.6477,73.79,-0.23883,-0.00482,0.23401,0.119359,33.661,-835.1034,-835.09434,-835.093396,-835.137411,9
138897,CC1(C)NS(=O)(=O)C1O,-4.2695,73.98,-0.27139,0.04121,0.3126,0.141587,36.451,-836.294596,-836.284942,-836.283997,-836.329235,9
138898,CC1CNS(=O)(=O)C1=O,-4.7827,72.46,-0.25779,-0.06827,0.18952,0.119971,32.514,-835.111328,-835.102449,-835.101504,-835.14542,9
138899,CC1CNS(=O)(=O)C1O,3.4975,73.14,-0.26455,0.04615,0.3107,0.144053,34.407,-836.302926,-836.293873,-836.292928,-836.336834,9
138900,C=C1C=CS(=O)(=O)NC1,4.7492,83.4,-0.25338,-0.06231,0.19107,0.121303,31.433,-797.961593,-797.953519,-797.952575,-797.994399,9
138901,CC1=CNS(=O)(=O)CC1,-4.0151,80.5,-0.22792,0.01532,0.24324,0.144234,33.875,-799.182671,-799.17391,-799.172966,-799.215996,9
138902,CC1(C)C=CS(=O)(=O)N1,5.1167,79.37,-0.26983,-0.0283,0.24153,0.14288,34.889,-799.171749,-799.162719,-799.161774,-799.205566,9
138903,CC1C=CS(=O)(=O)NC1,-5.5505,80.14,-0.27074,-0.02674,0.244,0.144791,33.258,-799.169617,-799.161037,-799.160092,-799.202962,9
138904,CC1CNS(=O)(=O)CN1,-4.5703,77.68,-0.23224,0.05472,0.28696,0.157144,34.384,-816.424283,-816.41548,-816.414536,-816.457578,9
138905,C=C1CNS(=O)(=O)CO1,-4.0768,74.41,-0.25063,0.00103,0.25166,0.120916,31.461,-835.085536,-835.077375,-835.076431,-835.118657,9
138906,CC1=CNS(=O)(=O)CO1,3.466,73.64,-0.215,0.02013,0.23513,0.119581,32.977,-835.093636,-835.084796,-835.083852,-835.127207,9
138907,CC1CNS(=O)(=O)CO1,-4.5538,74.5,-0.25705,0.04732,0.30437,0.144145,33.491,-836.298396,-836.289704,-836.28876,-836.331658,9
138908,CC1C(N)S(=O)(=O)N1C,-5.1225,78.82,-0.24942,0.04625,0.29567,0.154092,37.221,-816.405337,-816.395057,-816.394113,-816.44079,9
138909,CC1CNS(=O)(=O)N1C,5.121,77.21,-0.24979,0.05576,0.30555,0.155723,35.067,-816.419063,-816.409587,-816.408643,-816.454088,9
138910,CC1C(N)S(=O)(=O)N1O,-3.9756,72.88,-0.25209,0.03011,0.2822,0.129718,36.589,-852.283992,-852.274076,-852.273132,-852.318807,9
138911,CC1CNS(=O)(=O)N1O,3.949,70.96,-0.26642,0.0357,0.30212,0.131085,34.611,-852.300103,-852.290777,-852.289833,-852.334288,9
138912,C=C1C=NS(=O)(=O)N=C1,7.8958,79.15,-0.28137,-0.11478,0.16659,0.086195,28.107,-812.823845,-812.816422,-812.815478,-812.856267,9
138913,C=C1CNS(=O)(=O)NC1,-4.6922,76.24,-0.26499,-0.0108,0.25419,0.134234,31.903,-815.216724,-815.208631,-815.207687,-815.249411,9
138914,CC1=CNS(=O)(=O)NC1,-4.3111,76.41,-0.22409,0.01334,0.23743,0.133103,33.182,-815.227106,-815.218478,-815.217534,-815.260315,9
138915,CC1CNS(=O)(=O)NC1,4.995,75.95,-0.26269,0.05161,0.3143,0.157694,33.827,-816.428686,-816.420108,-816.419163,-816.461689,9
138916,CC1CNS(=O)(=O)NO1,4.2697,71.54,-0.259,0.03953,0.29853,0.132422,32.956,-852.303017,-852.294502,-852.293557,-852.336043,9
138917,C=C1CNS(=O)(=O)OC1,5.4202,72.48,-0.28178,-0.02175,0.26003,0.121892,30.819,-835.101525,-835.093634,-835.092689,-835.134077,9
138918,CC1=CNS(=O)(=O)OC1,4.4812,73.02,-0.23151,0.00626,0.23777,0.120504,32.165,-835.108584,-835.100113,-835.099169,-835.141686,9
138919,CC1CNS(=O)(=O)OC1,5.6146,72.12,-0.27737,0.04826,0.32563,0.145355,32.721,-836.313929,-836.305567,-836.304623,-836.346779,9
138920,CC1(CS(C)(=O)=O)CO1,0.6418,78.26,-0.27403,0.04824,0.32227,0.15139,37.356,-820.223188,-820.212912,-820.211968,-820.259277,9
138921,CC1(CS(N)(=O)=O)CO1,-0.1183,74.78,-0.27434,0.05382,0.32816,0.140939,36.657,-836.279191,-836.269158,-836.268213,-836.314936,9
138922,CC1(NC(N)=S)COC1,-0.209,89.03,-0.20847,-0.00546,0.20301,0.156406,36.323,-779.317078,-779.307245,-779.306301,-779.35225,9
138923,CC1C(O)C1NC(N)=S,3.6922,90.13,-0.19596,0.00678,0.20274,0.156102,37.796,-779.321967,-779.311566,-779.310622,-779.35823,9
138924,CC1(C)OC1S(C)(=O)=O,-1.5697,80.01,-0.27398,0.0325,0.30648,0.150655,38.252,-820.227524,-820.216913,-820.215969,-820.263691,9
138925,CC1(S(C)(=O)=O)COC1,-0.1389,77.76,-0.26272,0.04968,0.3124,0.152782,36.235,-820.21892,-820.208956,-820.208012,-820.254166,9
138926,CC1C(O)C1S(C)(=O)=O,-0.0043,78.78,-0.25304,0.03807,0.29111,0.152756,37.162,-820.22593,-820.215905,-820.214961,-820.261099,9
138927,CC1COC1S(C)(=O)=O,-1.5005,78.46,-0.25477,0.03501,0.28978,0.153006,35.984,-820.222887,-820.212969,-820.212025,-820.25798,9
138928,CC1(C)OC1S(N)(=O)=O,-0.5818,75.59,-0.27781,0.0424,0.32021,0.140105,37.685,-836.283517,-836.273171,-836.272227,-836.319023,9
138929,CC1(S(N)(=O)=O)COC1,-0.6253,73.37,-0.25992,0.04874,0.30866,0.142186,35.639,-836.276938,-836.267205,-836.266261,-836.311849,9
138930,CC1C(O)C1S(N)(=O)=O,-3.4152,75.07,-0.27071,0.04383,0.31454,0.141098,37.562,-836.270826,-836.260493,-836.259549,-836.306479,9
138931,CC1COC1S(N)(=O)=O,-1.853,74.2,-0.26063,0.04137,0.302,0.142411,35.361,-836.275479,-836.265839,-836.264894,-836.310135,9
138932,Cc1coc2ccsc12,0.4762,88.17,-0.20625,-0.01234,0.19391,0.111433,28.775,-743.655588,-743.648139,-743.647194,-743.68776,9
138933,C=C1COc2ccsc21,-0.0762,93.51,-0.19427,-0.03522,0.15905,0.111241,28.548,-743.636106,-743.628784,-743.62784,-743.668325,9
138934,CC1COc2ccsc21,0.7663,88.39,-0.19859,-0.00577,0.19282,0.134776,30.321,-744.836609,-744.828703,-744.827759,-744.869595,9
138935,Cc1coc2cnsc12,-3.0506,83.62,-0.23314,-0.03457,0.19857,0.099983,27.444,-759.703589,-759.696363,-759.695419,-759.735637,9
138936,C=C1COc2cnsc21,-2.7261,88.4,-0.21423,-0.0564,0.15783,0.099675,27.311,-759.682225,-759.675096,-759.674152,-759.714357,9
138937,CC1COc2cnsc21,3.2571,83.88,-0.21777,-0.02759,0.19018,0.123283,29.059,-760.884946,-760.877245,-760.8763,-760.91784,9
138938,C=C1COc2cscc21,1.2218,93.74,-0.20831,-0.03898,0.16933,0.111109,28.614,-743.636699,-743.629383,-743.628439,-743.668989,9
138939,Cc1coc2cscc12,1.3099,89.23,-0.20491,-0.02328,0.18163,0.111219,28.885,-743.651335,-743.643944,-743.643,-743.683395,9
138940,CC1(C)Oc2cscc21,-1.4219,90.04,-0.21207,-0.00543,0.20664,0.132161,32.767,-744.799703,-744.791284,-744.79034,-744.832608,9
138941,CC1c2cscc2C1O,1.6987,91.06,-0.23035,-0.0146,0.21575,0.133126,32.261,-744.800654,-744.792233,-744.791289,-744.833924,9
138942,CC1COc2cscc21,1.9424,89.45,-0.2069,-0.00424,0.20266,0.134765,30.388,-744.84102,-744.833192,-744.832248,-744.873753,9
138943,C=C1COc2csnc21,-1.5631,89.9,-0.2173,-0.05575,0.16155,0.099545,27.401,-759.685746,-759.678648,-759.677704,-759.717835,9
138944,Cc1coc2csnc12,-1.2457,84.99,-0.22918,-0.04294,0.18624,0.099685,27.613,-759.701878,-759.694676,-759.693732,-759.733886,9
138945,CC1(C)Oc2csnc21,-1.6048,86.09,-0.22662,-0.02888,0.19774,0.120343,31.788,-760.84665,-760.838352,-760.837408,-760.879504,9
138946,CC1c2nscc2C1O,2.3072,86.72,-0.24852,-0.03567,0.21285,0.12144,31.186,-760.851357,-760.84309,-760.842146,-760.884533,9
138947,CC1COc2csnc21,1.936,85.4,-0.21963,-0.0259,0.19373,0.12307,29.3,-760.891778,-760.884106,-760.883162,-760.924465,9
138948,Cc1coc2ncsc12,1.4209,84.11,-0.21986,-0.03107,0.18879,0.09997,27.544,-759.71158,-759.704342,-759.703398,-759.743623,9
138949,C=C1COc2ncsc21,-0.7374,89.0,-0.20384,-0.05038,0.15346,0.099781,27.335,-759.692297,-759.685175,-759.684231,-759.724391,9
138950,CC1COc2ncsc21,1.4345,84.19,-0.20847,-0.02577,0.1827,0.123341,29.095,-760.893316,-760.885585,-760.884641,-760.92634,9
138951,Cc1coc2nnsc12,-4.3881,81.04,-0.24819,-0.06221,0.18598,0.087488,26.922,-775.733336,-775.72614,-775.725196,-775.765365,9
138952,C=C1COc2nnsc21,3.9465,85.25,-0.22611,-0.07934,0.14677,0.087256,26.709,-775.711966,-775.704899,-775.703955,-775.744041,9
138953,CC1COc2nnsc21,4.281,80.72,-0.23041,-0.05646,0.17395,0.110859,28.475,-776.915229,-776.90756,-776.906616,-776.948218,9
138954,C=C1COc2nscc21,2.5392,89.27,-0.22092,-0.0532,0.16772,0.099756,27.269,-759.693345,-759.686285,-759.685341,-759.725389,9
138955,Cc1coc2nscc12,2.6855,84.54,-0.22614,-0.04169,0.18445,0.0998,27.522,-759.706565,-759.69942,-759.698475,-759.738461,9
138956,CC1(C)Oc2nscc21,2.588,85.52,-0.23094,-0.02569,0.20525,0.120701,31.53,-760.8554,-760.847179,-760.846235,-760.888179,9
138957,CC1c2csnc2C1O,2.3638,86.73,-0.24804,-0.03629,0.21175,0.121341,31.251,-760.850034,-760.841722,-760.840777,-760.883275,9
138958,CC1COc2nscc21,-3.2818,84.95,-0.22399,-0.02287,0.20112,0.12336,29.071,-760.897789,-760.890162,-760.889218,-760.930489,9
138959,C=C1COc2nsnc21,-3.1343,85.55,-0.23093,-0.07352,0.15741,0.088136,26.185,-775.743061,-775.736187,-775.735242,-775.774943,9
138960,Cc1coc2nsnc12,-2.8608,80.45,-0.24445,-0.06479,0.17966,0.088185,26.4,-775.757139,-775.750151,-775.749207,-775.788989,9
138961,CC1(C)Oc2nsnc21,3.1081,81.7,-0.24286,-0.05217,0.19069,0.108762,30.735,-776.901179,-776.893039,-776.892095,-776.933927,9
138962,CC1c2nsnc2C1O,3.2216,82.5,-0.26037,-0.06077,0.1996,0.109634,30.239,-776.899851,-776.891698,-776.890754,-776.932978,9
138963,CC1COc2nsnc21,-3.5318,80.89,-0.23488,-0.04719,0.18769,0.111622,28.098,-776.94916,-776.941666,-776.940722,-776.981837,9
138964,Cc1coc2sccc12,-1.1758,87.24,-0.20989,0.00228,0.21217,0.110989,26.958,-743.647768,-743.640931,-743.639987,-743.679341,9
138965,C=C1COc2sccc21,0.6488,92.72,-0.19341,-0.01044,0.18297,0.111065,28.724,-743.631857,-743.624495,-743.623551,-743.664087,9
138966,CC1COc2sccc21,-1.7353,88.94,-0.19423,0.00632,0.20055,0.134432,30.582,-744.833531,-744.825516,-744.824572,-744.866689,9
138967,Cc1coc2scnc12,-0.5537,83.74,-0.22007,-0.01976,0.20031,0.099731,27.749,-759.702715,-759.695375,-759.694431,-759.734921,9
138968,C=C1COc2scnc21,0.3194,89.36,-0.20189,-0.02137,0.18052,0.09951,27.598,-759.68458,-759.677404,-759.67646,-759.716689,9
138969,CC1COc2scnc21,-1.2617,85.35,-0.20685,-0.01342,0.19343,0.122867,29.489,-760.887534,-760.87967,-760.878726,-760.92078,9
138970,Cc1coc2sncc12,-3.1119,82.91,-0.22836,-0.01928,0.20908,0.099885,27.531,-759.69904,-759.691787,-759.690842,-759.731102,9
138971,C=C1COc2sncc21,2.885,87.71,-0.21552,-0.02204,0.19348,0.099725,27.343,-759.682432,-759.675304,-759.67436,-759.714528,9
138972,CC1COc2sncc21,-3.815,84.32,-0.22213,-0.01153,0.2106,0.123097,27.162,-760.885726,-760.878782,-760.877838,-760.917473,9
138973,Cc1coc2snnc12,2.8466,81.14,-0.2382,-0.05122,0.18698,0.087155,27.3,-775.726687,-775.719317,-775.718373,-775.758907,9
138974,C=C1COc2snnc21,-2.8539,86.7,-0.22425,-0.04969,0.17456,0.086965,27.151,-775.710191,-775.70294,-775.701995,-775.742397,9
138975,CC1COc2snnc21,3.6628,82.61,-0.23436,-0.04157,0.19279,0.110446,28.936,-776.914706,-776.906795,-776.905851,-776.948318,9
138976,C=Cc1occ(C)c1Cl,-1.0181,91.2,-0.20954,-0.03104,0.1785,0.121311,31.879,-806.245973,-806.237139,-806.236194,-806.280178,9
138977,C#Cc1occ(C)c1Cl,1.1336,88.2,-0.21967,-0.02881,0.19086,0.097174,31.187,-805.01195,-805.003319,-805.002375,-805.045821,9
138978,Cc1c(O)cccc1Cl,-0.9041,87.45,-0.22564,-0.00887,0.21677,0.122557,31.649,-806.288023,-806.279651,-806.278706,-806.321329,9
138979,Cc1cocc(Cl)c1=O,-2.2943,79.15,-0.24936,-0.04725,0.20211,0.098878,29.178,-842.196264,-842.188258,-842.187314,-842.229461,9
138980,Cc1c(O)c(Cl)cn1C,2.5394,85.19,-0.19035,0.0359,0.22625,0.132558,34.702,-823.505168,-823.495302,-823.494357,-823.540553,9
138981,Cc1c(O)c(Cl)cn1N,1.7166,81.94,-0.19103,0.02804,0.21907,0.121424,34.476,-839.523623,-839.513951,-839.513007,-839.558452,9
138982,Cc1coc(C#N)c1Cl,5.1317,81.37,-0.25167,-0.05308,0.19859,0.087015,28.92,-821.11328,-821.105053,-821.104109,-821.146977,9
138983,Cc1coc(CN)c1Cl,-0.0975,83.63,-0.22079,0.00779,0.22858,0.13382,33.298,-823.493774,-823.484377,-823.483433,-823.529081,9
138984,Cc1coc(CO)c1Cl,-1.8408,79.85,-0.22829,-0.00251,0.22578,0.121209,32.487,-843.373266,-843.364044,-843.3631,-843.408393,9
138985,C=C1C(=O)C=CS1(=O)=O,-1.4146,75.46,-0.27838,-0.10667,0.17171,0.084573,29.324,-816.650894,-816.642985,-816.642041,-816.683834,9
138986,C=C1C(=O)CCS1(=O)=O,-1.553,75.43,-0.26958,-0.0945,0.17508,0.107882,31.1,-817.862077,-817.853745,-817.852801,-817.895458,9
138987,C=C1COC=CS1(=O)=O,3.9144,76.14,-0.25536,-0.04301,0.21235,0.10885,30.51,-817.827999,-817.819944,-817.818999,-817.860844,9
138988,C=C1COC(=C)S1(=O)=O,1.8461,79.15,-0.25001,-0.05279,0.19722,0.107255,31.665,-817.818634,-817.810069,-817.809124,-817.852305,9
138989,C=C1COCCS1(=O)=O,2.8208,77.55,-0.28141,-0.03431,0.2471,0.132443,31.99,-819.035752,-819.027458,-819.026514,-819.068631,9
138990,C=C1OC=C(C)S1(=O)=O,-0.7092,78.23,-0.24792,-0.04529,0.20263,0.107057,32.152,-817.834634,-817.825809,-817.824865,-817.868524,9
138991,CC1=COCCS1(=O)=O,-3.4016,77.26,-0.24514,-0.00682,0.23832,0.132161,32.642,-819.048679,-819.039982,-819.039038,-819.082138,9
138992,CC1(C)OC=CS1(=O)=O,2.9675,75.88,-0.25532,-0.01486,0.24046,0.129935,34.357,-819.04951,-819.040325,-819.03938,-819.084611,9
138993,CC1(C)OCCS1(=O)=O,-1.9534,78.2,-0.26413,0.04658,0.31071,0.153668,35.938,-820.253096,-820.243595,-820.242651,-820.287457,9
138994,CC1(CO)CCS1(=O)=O,2.9439,77.96,-0.27073,0.04217,0.3129,0.153748,36.62,-820.237493,-820.227607,-820.226663,-820.272275,9
138995,CC1C(=O)C=CS1(=O)=O,1.4891,74.78,-0.2754,-0.09437,0.18103,0.107753,31.371,-817.86641,-817.857915,-817.856971,-817.900073,9
138996,CC1C(=O)CCS1(=O)=O,1.7976,74.84,-0.26821,-0.04979,0.21842,0.130872,33.24,-819.075101,-819.066098,-819.065154,-819.109864,9
138997,CC1C(O)C=CS1(=O)=O,-4.6706,76.5,-0.27799,-0.03706,0.24093,0.130948,34.084,-819.041742,-819.032556,-819.031612,-819.075923,9
138998,CC1C(O)C(C)S1(=O)=O,-0.0027,78.48,-0.27453,0.04256,0.31709,0.153615,36.556,-820.246301,-820.23642,-820.235475,-820.280896,9
138999,CC1C(O)CCS1(=O)=O,-5.0961,77.71,-0.26887,0.04355,0.31242,0.154951,35.43,-820.257357,-820.248032,-820.247088,-820.291504,9
139000,CC1COC=CS1(=O)=O,4.2114,75.69,-0.25508,-0.01482,0.24026,0.132276,32.472,-819.045297,-819.036742,-819.035797,-819.078466,9
139001,C=C1OCC(C)S1(=O)=O,1.6717,78.87,-0.24833,-0.01222,0.23611,0.130899,33.568,-819.038629,-819.029594,-819.02865,-819.072576,9
139002,CC1COC(C)S1(=O)=O,0.097,78.28,-0.26575,0.0393,0.30505,0.154181,35.489,-820.24989,-820.240305,-820.239361,-820.284591,9
139003,CC1COCCS1(=O)=O,3.1702,77.38,-0.27776,0.06154,0.3393,0.155783,33.999,-820.251771,-820.242953,-820.242009,-820.285034,9
139004,CC1(CO)CN1C(N)=S,2.5422,91.39,-0.21539,-0.03328,0.18211,0.156446,36.624,-779.314939,-779.305167,-779.304223,-779.349715,9
139005,CC1C(O)CN1C(N)=S,-4.542,92.13,-0.19678,0.00268,0.19946,0.156238,36.755,-779.327319,-779.31716,-779.316216,-779.363237,9
139006,CC1=COC([NH])=CC1Cl,1.5882,87.18,-0.21802,-0.05552,0.1625,0.110683,30.29,-822.308815,-822.300713,-822.299769,-822.342002,9
139007,Cc1c(O)cncc1Cl,2.0627,83.49,-0.23937,-0.03034,0.20903,0.110956,30.489,-822.336,-822.327709,-822.326764,-822.369589,9
139008,CC1(CO)CNC(=S)N1,4.3241,90.35,-0.20562,-0.00198,0.20364,0.15825,35.148,-779.357472,-779.348166,-779.347222,-779.391841,9
139009,[CH2][N][N]C1=[SH]C(C)=CO1,-2.9294,96.96,-0.20771,-0.02306,0.18465,0.107621,31.753,-776.903874,-776.894895,-776.893951,-776.938556,9
139010,C=C1C(=O)C=NS1(=O)=O,-2.8427,70.92,-0.28351,-0.13205,0.15146,0.072967,28.321,-832.703577,-832.695833,-832.694889,-832.7364,9
139011,C=C1C(=O)CNS1(=O)=O,-2.1503,71.39,-0.26731,-0.09812,0.16919,0.096829,30.293,-833.906639,-833.898495,-833.897551,-833.939863,9
139012,CC1(CO)CNS1(=O)=O,3.4047,73.96,-0.26522,0.03785,0.30307,0.14259,35.827,-836.285293,-836.275512,-836.274568,-836.31994,9
139013,CC1C(=O)CNS1(=O)=O,-1.9788,70.7,-0.26699,-0.05334,0.21365,0.119768,32.48,-835.122222,-835.113444,-835.1125,-835.15614,9
139014,CC1C(O)CNS1(=O)=O,4.8856,73.6,-0.26959,0.03468,0.30427,0.143783,34.783,-836.300535,-836.291283,-836.290339,-836.335032,9
139015,Cc1coc(=O)cc1Cl,-3.425,81.09,-0.2416,-0.06777,0.17383,0.098532,29.251,-842.213149,-842.205221,-842.204277,-842.246213,9
139016,Cc1coc(=O)c(Cl)c1,-4.9419,81.74,-0.23452,-0.06904,0.16548,0.098098,27.407,-842.207454,-842.200071,-842.199127,-842.240074,9
139017,C=Cc1scc(O)c1C,1.305,98.18,-0.20313,-0.03241,0.17072,0.131975,34.528,-744.839839,-744.830592,-744.829648,-744.874359,9
139018,C#Cc1scc(O)c1C,1.6239,95.08,-0.21032,-0.03042,0.1799,0.107526,34.121,-743.612561,-743.603371,-743.602426,-743.646548,9
139019,Cc1c(O)csc1C#N,-5.4409,87.79,-0.23513,-0.05521,0.17992,0.097206,29.833,-759.716054,-759.707996,-759.707052,-759.749028,9
139020,Cc1c(O)csc1CN,0.0242,90.69,-0.20645,0.001,0.20745,0.144385,36.028,-762.089887,-762.080059,-762.079115,-762.124884,9
139021,Cc1c(O)csc1C=O,4.4343,87.87,-0.22759,-0.06616,0.16143,0.10793,30.514,-780.791333,-780.783073,-780.782129,-780.824499,9
139022,Cc1c(O)csc1CO,1.903,86.81,-0.21345,-0.00832,0.20513,0.131799,35.218,-781.9701,-781.960448,-781.959504,-782.004933,9
139023,C=C1COCS(=O)(=O)C1,-4.5952,78.18,-0.25706,-0.02372,0.23334,0.13172,32.366,-819.032569,-819.024057,-819.023113,-819.0661,9
139024,CC1=COCS(=O)(=O)C1,-3.8811,77.19,-0.23986,0.00927,0.24913,0.131402,32.866,-819.042509,-819.033764,-819.03282,-819.076102,9
139025,CC1(CO)CS(=O)(=O)C1,-6.2765,77.95,-0.27561,0.04848,0.32409,0.153607,36.411,-820.235827,-820.226185,-820.225241,-820.270239,9
139026,CC1COCS(=O)(=O)C1,-3.734,77.69,-0.25932,0.04428,0.3036,0.155456,34.037,-820.245047,-820.236188,-820.235244,-820.278427,9
139027,C=C1COCS(=O)(=O)N1,3.3495,75.1,-0.24876,-0.00807,0.24069,0.12054,31.712,-835.085368,-835.077095,-835.076151,-835.118413,9
139028,CC1=COCS(=O)(=O)N1,-3.6729,73.29,-0.22687,0.01837,0.24524,0.1202,32.365,-835.09453,-835.085986,-835.085042,-835.127771,9
139029,CC1(CO)CS(=O)(=O)N1,6.5181,73.82,-0.26425,0.04397,0.30822,0.142318,35.633,-836.285762,-836.276269,-836.275324,-836.320129,9
139030,CC1COCS(=O)(=O)N1,3.8584,73.84,-0.26625,0.04186,0.30811,0.144216,33.505,-836.292683,-836.283987,-836.283042,-836.325835,9
139031,CC1CON(C(N)=S)C1,4.3288,91.66,-0.19966,0.00798,0.20764,0.156949,35.332,-779.302719,-779.293019,-779.292075,-779.338235,9
139032,CC1CON(C)C(=S)N1,4.8117,93.44,-0.19953,0.00086,0.20039,0.156958,34.976,-779.298006,-779.288339,-779.287395,-779.333253,9
139033,C=C1C(=O)N=CS1(=O)=O,-0.1209,70.96,-0.28062,-0.11615,0.16447,0.072575,28.491,-832.699145,-832.691282,-832.690338,-832.73223,9
139034,C=C1C(=O)NCS1(=O)=O,-0.997,72.84,-0.27532,-0.07505,0.20027,0.096807,28.574,-833.923983,-833.91646,-833.915516,-833.956252,9
139035,C=C1CON=CS1(=O)=O,1.7276,73.45,-0.27967,-0.06374,0.21593,0.095832,30.06,-833.828437,-833.820391,-833.819446,-833.861346,9
139036,CC1(C)ON=CS1(=O)=O,-1.8151,72.97,-0.2863,-0.05397,0.23233,0.117063,31.896,-835.056239,-835.047977,-835.047033,-835.088718,9
139037,CC1(CO)NCS1(=O)=O,1.1046,75.1,-0.26641,0.0331,0.29951,0.143025,35.261,-836.284228,-836.274819,-836.273875,-836.318174,9
139038,CC1C(=O)NCS1(=O)=O,-0.8138,72.2,-0.27097,-0.00417,0.2668,0.120208,32.572,-835.140941,-835.132102,-835.131158,-835.174847,9
139039,CC1CON=CS1(=O)=O,0.5828,73.38,-0.2776,-0.04984,0.22776,0.119239,32.062,-835.047241,-835.038648,-835.037704,-835.080585,9
139040,CC1CON(C)S1(=O)=O,1.2614,74.72,-0.26202,0.02898,0.291,0.141932,34.842,-836.243949,-836.234556,-836.233612,-836.278383,9
139041,CC1CONC(=S)N1C,-5.2513,92.52,-0.20449,-0.00998,0.19451,0.157657,34.346,-779.290966,-779.281717,-779.280773,-779.325444,9
139042,Cc1c(O)[nH]c(N)c1Cl,-1.3337,79.78,-0.18296,0.04905,0.23201,0.120918,35.29,-839.561082,-839.550768,-839.549824,-839.598532,9
139043,C=C1C(=O)NNS1(=O)=O,-1.1812,68.46,-0.28105,-0.08455,0.1965,0.085576,29.775,-849.943131,-849.935128,-849.934184,-849.976025,9
139044,CC1C(=O)NNS1(=O)=O,-1.0829,67.96,-0.28195,-0.02398,0.25797,0.108978,31.63,-851.162136,-851.153658,-851.152713,-851.195393,9
139045,C=Cc1s[nH]c(=O)c1C,-2.685,93.25,-0.2151,-0.05819,0.15691,0.119898,33.465,-760.901767,-760.892268,-760.891324,-760.938925,9
139046,C#Cc1s[nH]c(=O)c1C,2.7874,90.87,-0.22083,-0.05939,0.16144,0.095412,31.011,-759.671652,-759.663063,-759.662119,-759.705688,9
139047,Cc1c(CN)s[nH]c1=O,4.6808,88.27,-0.20513,-0.01777,0.18736,0.13272,34.84,-778.15692,-778.147149,-778.146205,-778.192244,9
139048,C=C1CONS(=O)(=O)C1,4.5167,75.29,-0.26745,-0.02499,0.24246,0.119955,31.653,-835.038268,-835.030097,-835.029153,-835.071135,9
139049,CC1CONS(=O)(=O)C1,-4.1772,75.39,-0.25784,0.04488,0.30272,0.143599,33.707,-836.253731,-836.244996,-836.244052,-836.286987,9
139050,C=C1CONS(=O)(=O)N1,4.218,71.53,-0.25445,-0.01399,0.24046,0.108638,31.067,-851.087978,-851.079959,-851.079014,-851.120734,9
139051,CC1CONS(=O)(=O)N1,4.5108,70.43,-0.2725,0.03351,0.30601,0.132263,32.858,-852.295425,-852.286959,-852.286015,-852.328347,9
139052,C=CC1(C)COS1(=O)=O,4.5735,76.77,-0.2806,-0.01839,0.26221,0.13024,34.055,-819.034092,-819.024713,-819.023769,-819.069161,9
139053,C#CC1(C)COS1(=O)=O,4.0153,74.22,-0.28561,-0.0156,0.27001,0.106158,33.377,-817.801615,-817.792436,-817.791492,-817.836166,9
139054,C=CC1OS(=O)(=O)C1C,3.0575,76.54,-0.27799,-0.00827,0.26972,0.130326,33.66,-819.039038,-819.029752,-819.028808,-819.073945,9
139055,C#CC1OS(=O)(=O)C1C,3.8199,74.22,-0.29087,-0.01454,0.27633,0.10635,32.961,-817.802634,-817.793579,-817.792634,-817.837094,9
139056,C=Cc1csc(O)c1C,0.5938,97.23,-0.20413,-0.02036,0.18377,0.131703,34.756,-744.834363,-744.824963,-744.824019,-744.868817,9
139057,C#Cc1csc(O)c1C,-1.0436,93.55,-0.20614,-0.02024,0.1859,0.106726,32.569,-743.606383,-743.59749,-743.596546,-743.64047,9
139058,Cc1c(C#N)csc1O,-4.9533,86.75,-0.22664,-0.04209,0.18455,0.096643,30.249,-759.712291,-759.70383,-759.702886,-759.746093,9
139059,Cc1c(C=O)csc1O,-3.4162,86.62,-0.21923,-0.05255,0.16668,0.10746,30.892,-780.786231,-780.777669,-780.776725,-780.819953,9
139060,Cc1c(O)sc(N)c1N,0.8324,88.76,-0.17936,0.01232,0.19168,0.132476,37.209,-778.143896,-778.133788,-778.132844,-778.178448,9
139061,CC1=C(O)[SH]=C([NH])N1C,2.4308,88.15,-0.17482,0.00909,0.18391,0.13072,32.045,-778.138488,-778.129798,-778.128854,-778.172122,9
139062,Cc1c(O)sc(O)c1C,0.0012,87.5,-0.19456,0.00509,0.19965,0.130018,36.973,-781.970469,-781.960161,-781.959217,-782.005422,9
139063,C=Cc1nsc(O)c1C,-1.6444,92.41,-0.2253,-0.03854,0.18676,0.119916,33.649,-760.890716,-760.881312,-760.880368,-760.925515,9
139064,C#Cc1nsc(O)c1C,1.6631,89.3,-0.23577,-0.03762,0.19815,0.09569,30.935,-759.65761,-759.649267,-759.648322,-759.690752,9
139065,CC1=C([NH])N(C)[SH]=C1O,-0.2523,88.85,-0.1895,-0.02322,0.16628,0.130675,33.726,-778.12614,-778.116522,-778.115578,-778.162288,9
139066,[CH2]C1=C([CH2])S(=O)(=O)OC1,-5.1667,77.34,-0.26431,-0.07397,0.19034,0.107903,31.141,-817.840841,-817.832572,-817.831628,-817.874305,9
139067,[CH2]C1=C(C)[CH]OS1(=O)=O,4.9699,78.35,-0.24154,-0.05981,0.18173,0.107175,32.043,-817.853399,-817.844733,-817.843789,-817.887244,9
139068,C=C1C(C)COS1(=O)=O,-5.4365,76.41,-0.28251,-0.03648,0.24603,0.131525,32.951,-819.049242,-819.040422,-819.039478,-819.0837,9
139069,CC1COS(=O)(=O)C1C,-5.0984,76.41,-0.28403,0.05651,0.34054,0.154958,34.872,-820.263818,-820.254471,-820.253527,-820.29846,9
139070,CC1=COS(=O)(=O)C1N,4.1292,73.52,-0.25038,-0.00379,0.24659,0.119745,33.558,-835.109804,-835.100699,-835.099755,-835.144177,9
139071,CC1(C)OS(=O)(=O)C1N,-3.9474,74.34,-0.26315,0.03037,0.29352,0.142243,36.346,-836.308908,-836.299278,-836.298333,-836.343081,9
139072,CC1COS(=O)(=O)C1N,-4.2181,73.48,-0.25946,0.04645,0.30591,0.144336,34.383,-836.310508,-836.301367,-836.300423,-836.344926,9
139073,C=C1C=CS(=O)(=O)OC1,-5.3583,79.64,-0.26479,-0.07032,0.19447,0.109191,30.151,-817.848076,-817.840274,-817.83933,-817.880672,9
139074,CC1=COS(=O)(=O)CC1,4.4844,76.22,-0.24775,0.00761,0.25536,0.131969,32.556,-819.063655,-819.055136,-819.054192,-819.096829,9
139075,CC1(C)C=CS(=O)(=O)O1,-5.0537,76.04,-0.2792,-0.03601,0.24319,0.130146,33.978,-819.061105,-819.0521,-819.051156,-819.095736,9
139076,CC1C=CS(=O)(=O)OC1,-5.6732,76.57,-0.28231,-0.03369,0.24862,0.132368,32.195,-819.053442,-819.045041,-819.044096,-819.086638,9
139077,CC1COS(=O)(=O)CN1,-5.4574,73.33,-0.2514,0.04362,0.29502,0.14473,33.212,-836.301093,-836.292546,-836.291602,-836.334111,9
139078,CC1C(O)S(=O)(=O)N1C,-3.1651,74.97,-0.25649,0.0429,0.29939,0.141581,36.032,-836.287622,-836.277563,-836.276618,-836.323054,9
139079,CC1COS(=O)(=O)N1C,5.6309,72.62,-0.2701,0.05176,0.32186,0.143632,33.912,-836.299666,-836.29058,-836.289635,-836.333567,9
139080,CC1C(O)S(=O)(=O)N1N,-2.1634,72.36,-0.26595,0.03395,0.2999,0.130797,35.536,-852.312372,-852.302696,-852.301751,-852.34699,9
139081,CC1COS(=O)(=O)N1N,4.2576,70.07,-0.27961,0.0434,0.32301,0.13227,33.713,-852.324202,-852.315108,-852.314163,-852.358261,9
139082,CC1COS(=O)(=O)NN1,4.4658,70.36,-0.26075,0.04993,0.31068,0.133321,32.443,-852.328704,-852.320346,-852.319401,-852.361565,9
139083,Cc1csc2c1CC=C2,0.1015,97.53,-0.19771,-0.02134,0.17637,0.134271,30.76,-707.721342,-707.713456,-707.712512,-707.753886,9
139084,Cc1csc2c1C=CC2,-0.205,96.12,-0.20143,-0.0168,0.18463,0.134082,28.789,-707.718341,-707.711137,-707.710193,-707.750162,9
139085,Cc1csc2c1CCC2,0.3887,97.22,-0.21109,0.00353,0.21462,0.158424,32.163,-708.92541,-708.917027,-708.916083,-708.958639,9
139086,Cc1csc2c1NCC2,-0.5554,94.15,-0.18275,0.00517,0.18792,0.147187,31.627,-724.963583,-724.95532,-724.954376,-724.996624,9
139087,Cc1csc2cc[nH]c12,0.1626,93.11,-0.19163,0.00601,0.19764,0.12382,30.396,-723.788217,-723.780416,-723.779472,-723.820583,9
139088,Cc1csc2ccoc12,0.0428,88.64,-0.20669,-0.01018,0.19651,0.11141,28.798,-743.655519,-743.648021,-743.647077,-743.687807,9
139089,Cc1csc2c1OCC2,-0.7488,89.99,-0.19592,-4e-05,0.19588,0.134438,30.756,-744.840954,-744.832685,-744.83174,-744.874335,9
139090,Cc1csc2ccsc12,-0.0937,103.69,-0.21138,-0.02284,0.18854,0.108252,30.578,-1066.646785,-1066.638831,-1066.637887,-1066.679788,9
139091,Cc1csc2c1CNC2,0.6249,92.99,-0.21549,-0.00063,0.21486,0.1472,31.515,-724.958546,-724.950185,-724.94924,-724.991906,9
139092,Cc1csc2cnoc12,2.4609,84.42,-0.2372,-0.03898,0.19822,0.099276,25.754,-759.676106,-759.669466,-759.668522,-759.707558,9
139093,Cc1csc2cnsc12,-2.7408,98.92,-0.23041,-0.04329,0.18712,0.096778,29.293,-1082.695525,-1082.687778,-1082.686834,-1082.728422,9
139094,Cc1csc2c1COC2,-1.5293,89.69,-0.22003,-0.00668,0.21335,0.134067,30.635,-744.837281,-744.828936,-744.827992,-744.870971,9
139095,Cc1csc2c1CCN2,0.9344,94.45,-0.17917,0.01491,0.19408,0.146971,31.834,-724.96225,-724.953946,-724.953002,-724.995323,9
139096,CC1=CSC2=NCCN12,1.8312,91.28,-0.17837,0.01918,0.19755,0.134444,28.887,-741.015527,-741.007939,-741.006995,-741.04805,9
139097,Cc1csc2ncnn12,3.3938,83.53,-0.23431,-0.0192,0.21511,0.100784,27.056,-755.886319,-755.87915,-755.878205,-755.918286,9
139098,Cc1csc2ncoc12,-1.6244,83.97,-0.22125,-0.02529,0.19596,0.099696,25.606,-759.710561,-759.703952,-759.703007,-759.741978,9
139099,Cc1csc2ncsc12,-0.7072,99.47,-0.22602,-0.03724,0.18878,0.096689,29.408,-1082.70055,-1082.6928,-1082.691856,-1082.733416,9
139100,Cc1csc2[nH]ccc12,-1.3455,92.14,-0.19733,0.01901,0.21634,0.123689,30.51,-723.784166,-723.776326,-723.775382,-723.816559,9
139101,Cc1csc2[nH]cnc12,-1.5607,87.83,-0.20791,0.00594,0.21385,0.112119,27.157,-739.840894,-739.833961,-739.833016,-739.872495,9
139102,Cc1csc2[nH]nnc12,1.0912,83.96,-0.23183,-0.01398,0.21785,0.10022,28.056,-755.857959,-755.850534,-755.84959,-755.890182,9
139103,Cc1csc2nncn12,6.1154,83.41,-0.22837,-0.02237,0.206,0.100108,27.443,-755.871308,-755.864094,-755.86315,-755.903249,9
139104,Cc1csc2nn[nH]c12,4.2224,84.37,-0.23568,-0.03157,0.20411,0.10037,27.868,-755.859273,-755.851926,-755.850981,-755.89139,9
139105,Cc1csc2nnoc12,4.2504,81.3,-0.25196,-0.06121,0.19075,0.086388,25.575,-775.714777,-775.708089,-775.707145,-775.746249,9
139106,Cc1csc2occc12,0.5939,87.49,-0.21254,0.00585,0.21839,0.111263,28.87,-743.649688,-743.642192,-743.641248,-743.681916,9
139107,Cc1csc2c1CCO2,0.1034,89.73,-0.19143,0.01208,0.20351,0.134191,30.934,-744.837544,-744.829256,-744.828312,-744.870941,9
139108,Cc1csc2ocnc12,-0.578,83.2,-0.22437,-0.0078,0.21657,0.099575,25.712,-759.706587,-759.699933,-759.698989,-759.738055,9
139109,Cc1csc2c1OCO2,0.3413,82.26,-0.18901,0.00033,0.18934,0.110033,29.605,-780.748098,-780.740055,-780.739111,-780.781124,9
139110,Cc1csc2oncc12,3.5472,83.66,-0.23485,-0.015,0.21985,0.099322,27.823,-759.672991,-759.665662,-759.664718,-759.70513,9
139111,CC1=C([N][N])C(=O)[SH]=C1,1.7256,89.51,-0.21499,-0.08337,0.13162,0.085118,30.151,-775.745215,-775.736794,-775.735849,-775.778803,9
139112,Cc1csc2sccc12,-0.9266,102.65,-0.21434,-0.01374,0.2006,0.107917,28.659,-1066.64113,-1066.633833,-1066.632889,-1066.673461,9
139113,Cc1csc2scnc12,0.3731,98.87,-0.2262,-0.02735,0.19885,0.096636,29.47,-1082.698806,-1082.690964,-1082.69002,-1082.731893,9
139114,Cc1csc2sncc12,-2.9405,98.18,-0.22771,-0.02971,0.198,0.096711,29.319,-1082.692864,-1082.685105,-1082.684161,-1082.725769,9
139115,Cc1csc(C2CC2)c1,-0.0549,98.38,-0.21524,-0.00196,0.21328,0.156499,33.687,-708.896324,-708.887322,-708.886378,-708.931258,9
139116,Cc1cscc1C1CC1,1.0461,96.93,-0.22212,0.0008,0.22292,0.156615,33.617,-708.895646,-708.886789,-708.885845,-708.929975,9
139117,Cc1csc(C2CN2)c1,0.8477,95.58,-0.2132,-0.00247,0.21073,0.145311,32.723,-724.936586,-724.927758,-724.926814,-724.971123,9
139118,Cc1cscc1C1CN1,1.4935,93.94,-0.21982,0.0007,0.22052,0.145466,32.602,-724.936504,-724.927831,-724.926887,-724.970601,9
139119,Cc1csc(C2CO2)c1,0.65,91.69,-0.22169,-0.01182,0.20987,0.132457,31.944,-744.817858,-744.809124,-744.80818,-744.852337,9
139120,Cc1cscc1C1CO1,0.0271,89.52,-0.23217,-0.00898,0.22319,0.132515,31.889,-744.815816,-744.807147,-744.806203,-744.850285,9
139121,C=C(C)c1cc(C)cs1,-0.5178,104.19,-0.20833,-0.0284,0.17993,0.155015,35.574,-708.915392,-708.905804,-708.90486,-708.950584,9
139122,C=CCc1cscc1C,0.5577,99.61,-0.22488,-0.00327,0.22161,0.155407,34.896,-708.903742,-708.894248,-708.893304,-708.939216,9
139123,C#CCc1cscc1C,0.5048,94.95,-0.22893,-0.00544,0.22349,0.131479,34.246,-707.673843,-707.664639,-707.663695,-707.708443,9
139124,Cc1cscc1CC#N,2.1579,89.75,-0.24159,-0.01918,0.22241,0.121291,32.075,-723.782105,-723.773302,-723.772358,-723.816523,9
139125,Cc1cscc1CCN,1.0625,96.73,-0.22296,-0.00042,0.22254,0.16838,36.209,-726.15967,-726.149834,-726.14889,-726.195161,9
139126,CC(=O)c1cc(C)cs1,-2.0819,93.96,-0.2407,-0.05687,0.18383,0.131408,33.649,-744.87162,-744.862212,-744.861267,-744.906751,9
139127,Cc1cscc1C=CO,-0.7108,97.83,-0.19562,-0.01728,0.17834,0.132235,31.784,-744.842216,-744.833877,-744.832933,-744.875631,9
139128,Cc1cscc1CC=O,1.6585,90.76,-0.23325,-0.024,0.20925,0.131311,33.054,-744.852584,-744.843316,-744.842372,-744.888402,9
139129,Cc1cscc1CCO,0.6674,92.87,-0.2329,-0.01028,0.22262,0.156052,35.081,-746.041764,-746.032333,-746.031388,-746.076714,9
139130,Cc1csc(C(=N)N)c1,-0.1362,94.97,-0.222,-0.03126,0.19074,0.133523,34.024,-741.034237,-741.025128,-741.024184,-741.068653,9
139131,Cc1cscc1C=NN,-1.3118,101.88,-0.20375,-0.02298,0.18077,0.133022,33.744,-740.997285,-740.98827,-740.987326,-741.03134,9
139132,Cc1cscc1C(=N)N,-1.2235,92.57,-0.22409,-0.01835,0.20574,0.133843,33.787,-741.03024,-741.021373,-741.020429,-741.064351,9
139133,Cc1csc(C(N)=O)c1,-1.391,89.45,-0.23776,-0.04155,0.19621,0.121257,33.222,-760.940335,-760.931243,-760.930298,-760.974965,9
139134,Cc1cscc1C=NO,0.196,95.39,-0.22039,-0.03136,0.18903,0.120481,32.908,-760.861385,-760.852519,-760.851575,-760.895334,9
139135,Cc1cscc1C(N)=O,0.8162,87.76,-0.23774,-0.03238,0.20536,0.121645,32.928,-760.939123,-760.930304,-760.929359,-760.973164,9
139136,Cc1csc(C(=O)O)c1,-2.346,86.1,-0.24212,-0.05145,0.19067,0.10943,31.212,-780.825229,-780.816613,-780.815669,-780.859421,9
139137,Cc1cscc1C(=O)O,-0.4186,84.28,-0.24169,-0.04039,0.2013,0.109785,30.997,-780.82324,-780.814905,-780.813961,-780.856907,9
139138,Cc1csc(N2CC2)c1,-0.4481,96.51,-0.19513,0.00668,0.20181,0.144591,32.914,-724.929708,-724.920884,-724.919939,-724.964057,9
139139,Cc1cscc1N1CC1,2.2327,98.56,-0.1773,0.01042,0.18772,0.143835,31.332,-724.91492,-724.906566,-724.905622,-724.948532,9
139140,Cc1cscc1NC=N,0.9238,94.58,-0.19902,-0.00037,0.19865,0.133797,33.354,-741.026165,-741.017237,-741.016293,-741.060231,9
139141,Cc1cscc1NC=O,-1.0564,89.45,-0.21557,-0.01313,0.20244,0.121502,32.09,-760.928143,-760.91943,-760.918486,-760.96218,9
139142,Cc1csc([N+](=O)[O-])c1,-5.1855,85.28,-0.25914,-0.09099,0.16815,0.096911,27.536,-796.757678,-796.750178,-796.749234,-796.790535,9
139143,Cc1cscc1[N+](=O)[O-],-3.6046,83.05,-0.25917,-0.08249,0.17668,0.097416,29.358,-796.759989,-796.751997,-796.751053,-796.793387,9
139144,C=COc1cscc1C,-0.1072,93.84,-0.22872,-0.01061,0.21811,0.131,33.677,-744.826365,-744.816994,-744.81605,-744.862375,9
139145,Cc1cscc1OC=O,-0.6068,84.31,-0.23294,-0.02124,0.2117,0.108652,30.979,-780.799707,-780.791088,-780.790143,-780.834087,9
139146,C=Cc1c(C)csc1C,-0.298,104.62,-0.20888,-0.02045,0.18843,0.155365,35.702,-708.912455,-708.902748,-708.901804,-708.947914,9
139147,C#Cc1c(C)csc1C,0.298,100.46,-0.21788,-0.02035,0.19753,0.130678,35.414,-707.68836,-707.678586,-707.677642,-707.72362,9
139148,Cc1csc(C)c1C#N,2.9453,93.82,-0.24156,-0.04172,0.19984,0.120381,31.147,-723.793828,-723.785189,-723.784245,-723.828027,9
139149,Cc1csc(C)c1CN,0.9353,97.95,-0.21346,0.00293,0.21639,0.167643,37.267,-726.164227,-726.153962,-726.153018,-726.200051,9
139150,Cc1csc(C)c1C=O,-2.571,93.44,-0.23497,-0.05255,0.18242,0.131435,33.758,-744.865405,-744.856048,-744.855104,-744.899833,9
139151,Cc1csc(C)c1CO,-0.6359,94.06,-0.22075,-0.00477,0.21598,0.15501,36.513,-746.044416,-746.034309,-746.033365,-746.079983,9
139152,C=Cc1scc(C)c1Cl,-1.0073,105.99,-0.21711,-0.04211,0.175,0.118081,33.693,-1129.227462,-1129.21817,-1129.217226,-1129.262523,9
139153,C#Cc1scc(C)c1Cl,1.1011,103.3,-0.22518,-0.04388,0.1813,0.093903,33.061,-1127.997977,-1127.988895,-1127.987951,-1128.032485,9
139154,C=Cc1scc(C)c1C,-0.7764,105.34,-0.20679,-0.0295,0.17729,0.155268,35.739,-708.913864,-708.904255,-708.903311,-708.948577,9
139155,C#Cc1scc(C)c1C,1.3361,102.56,-0.21413,-0.02877,0.18536,0.130786,35.358,-707.687843,-707.678262,-707.677318,-707.722265,9
139156,C=Cc1scc(C)c1N,-1.8693,103.93,-0.18697,-0.02504,0.16193,0.144029,35.872,-724.96522,-724.955546,-724.954602,-724.999958,9
139157,C#Cc1scc(C)c1N,1.6119,99.9,-0.19377,-0.02092,0.17285,0.120189,35.158,-723.737995,-723.728664,-723.72772,-723.771905,9
139158,C=Cc1scc(C)c1O,0.069,97.92,-0.20399,-0.03071,0.17328,0.132086,34.208,-744.843249,-744.834067,-744.833123,-744.87732,9
139159,C#Cc1scc(C)c1O,-0.3909,95.42,-0.20899,-0.02826,0.18073,0.107799,33.816,-743.61657,-743.607432,-743.606488,-743.650621,9
139160,C=CCc1cc(C)cs1,0.4994,101.39,-0.21811,-0.00289,0.21522,0.155386,34.9,-708.90586,-708.896296,-708.895352,-708.94153,9
139161,C#CCc1cc(C)cs1,0.8798,96.18,-0.2227,-0.00601,0.21669,0.131321,34.29,-707.673047,-707.663668,-707.662724,-707.708609,9
139162,C=CCc1nc(C)cs1,0.2476,94.34,-0.231,-0.01762,0.21338,0.143629,33.932,-724.965186,-724.955775,-724.954831,-725.000948,9
139163,C#CCc1nc(C)cs1,-0.2166,92.0,-0.23216,-0.01727,0.21489,0.119486,31.327,-723.73477,-723.726455,-723.725511,-723.767956,9
139164,Cc1csc(CC#N)c1,3.5291,91.04,-0.23831,-0.02259,0.21572,0.121144,32.149,-723.780443,-723.771457,-723.770512,-723.815907,9
139165,Cc1csc(CCN)c1,0.0917,98.21,-0.21699,-9e-05,0.2169,0.168125,36.353,-726.161269,-726.151196,-726.150252,-726.197778,9
139166,Cc1csc(CC#N)n1,-3.4863,86.86,-0.24756,-0.03518,0.21238,0.10931,31.185,-739.840523,-739.831697,-739.830753,-739.87593,9
139167,Cc1csc(CCN)n1,-0.1154,94.01,-0.22885,-0.01408,0.21477,0.156526,35.319,-742.222328,-742.212429,-742.211485,-742.258956,9
139168,Cc1csc(C=CO)c1,0.1623,100.99,-0.19159,-0.02093,0.17066,0.132058,31.914,-744.844291,-744.835798,-744.834854,-744.878077,9
139169,Cc1csc(CC=O)c1,2.3164,92.23,-0.22794,-0.0309,0.19704,0.131238,33.127,-744.853512,-744.844114,-744.84317,-744.889943,9
139170,Cc1csc(CCO)c1,1.1973,94.32,-0.22034,-0.0044,0.21594,0.155526,35.56,-746.040647,-746.030763,-746.029819,-746.076772,9
139171,Cc1csc(CC=O)n1,-2.7428,88.14,-0.2371,-0.03856,0.19854,0.119613,32.102,-760.914285,-760.905097,-760.904152,-760.950446,9
139172,Cc1csc(CCO)n1,2.2715,90.14,-0.23854,-0.0256,0.21294,0.144677,33.639,-762.10742,-762.098221,-762.097277,-762.14256,9
139173,Cc1csc(C#N)c1Cl,4.8901,96.12,-0.2561,-0.0662,0.1899,0.083724,30.774,-1144.100414,-1144.091734,-1144.09079,-1144.134758,9
139174,Cc1csc(CN)c1Cl,0.5178,98.93,-0.22232,-0.00934,0.21298,0.130669,35.077,-1146.480082,-1146.47033,-1146.469385,-1146.515621,9
139175,Cc1csc(C#N)c1C,-5.1869,95.2,-0.24482,-0.05036,0.19446,0.12073,33.009,-723.792811,-723.783648,-723.782704,-723.827057,9
139176,Cc1csc(CN)c1C,-0.4389,98.15,-0.21453,0.00145,0.21598,0.167582,37.287,-726.164513,-726.154273,-726.153329,-726.19999,9
139177,Cc1csc(C#N)c1N,5.7312,92.52,-0.21017,-0.03617,0.174,0.109367,31.561,-739.843967,-739.835348,-739.834404,-739.877521,9
139178,Cc1csc(CN)c1N,-0.5909,95.46,-0.18723,0.00973,0.19696,0.156848,37.048,-742.211976,-742.201908,-742.200964,-742.247146,9
139179,Cc1csc(C#N)c1O,-4.1823,88.15,-0.23779,-0.04926,0.18853,0.097885,31.321,-759.720819,-759.712164,-759.71122,-759.754626,9
139180,Cc1csc(CN)c1O,-0.9579,91.49,-0.20345,0.0043,0.20775,0.144235,35.945,-762.090839,-762.081005,-762.080061,-762.125914,9
139181,Cc1csc(C=NN)c1,0.5161,105.39,-0.19729,-0.03421,0.16308,0.132714,33.93,-740.99755,-740.988284,-740.98734,-741.032266,9
139182,Cc1csc(C=NN)n1,0.862,102.52,-0.20781,-0.04637,0.16144,0.12093,32.969,-757.053722,-757.044668,-757.043724,-757.088195,9
139183,Cc1csc(C=NO)c1,0.9987,98.29,-0.21269,-0.04341,0.16928,0.120155,33.075,-760.861071,-760.851929,-760.850985,-760.895766,9
139184,Cc1csc(C=NO)n1,-0.9078,95.06,-0.22508,-0.05766,0.16742,0.108443,31.977,-776.916288,-776.907389,-776.906445,-776.950716,9
139185,Cc1csc(CO)c1Cl,1.3665,94.83,-0.23497,-0.02384,0.21113,0.117849,34.348,-1166.356819,-1166.347097,-1166.346152,-1166.392799,9
139186,Cc1csc(C=O)c1C,4.4753,95.17,-0.24099,-0.0608,0.18019,0.131385,33.727,-744.866923,-744.857522,-744.856577,-744.901504,9
139187,Cc1csc(CO)c1C,1.4168,94.18,-0.22177,-0.00759,0.21418,0.155023,36.481,-746.044788,-746.034733,-746.033789,-746.080061,9
139188,Cc1csc(C=O)c1N,-3.7567,92.43,-0.20388,-0.04559,0.15829,0.120547,31.591,-760.926914,-760.918426,-760.917482,-760.960156,9
139189,Cc1csc(CO)c1N,-2.6104,91.39,-0.20024,-0.00416,0.19608,0.14413,36.236,-762.092047,-762.082125,-762.081181,-762.127554,9
139190,Cc1csc(CO)c1O,0.2235,86.77,-0.20629,-0.00437,0.20192,0.132764,34.095,-781.976136,-781.966901,-781.965957,-782.010482,9
139191,Cc1csc(C2CC2)n1,-0.0014,95.91,-0.22018,-0.01287,0.20731,0.145021,32.613,-724.960659,-724.951907,-724.950962,-724.995027,9
139192,Cc1csc(C2CN2)n1,0.6693,91.78,-0.22337,-0.01546,0.20791,0.13366,31.678,-740.998806,-740.990206,-740.989262,-741.032927,9
139193,Cc1csc(C2CO2)n1,1.3074,88.2,-0.23624,-0.03163,0.20461,0.120843,30.872,-760.876635,-760.868091,-760.867147,-760.91108,9
139194,Cc1csc(C(=N)N)n1,0.4271,90.96,-0.23424,-0.04352,0.19072,0.12161,33.059,-757.086973,-757.078042,-757.077097,-757.121227,9
139195,Cc1csc(C(N)=O)n1,-2.649,85.0,-0.24536,-0.05412,0.19124,0.10958,32.206,-777.003852,-776.994895,-776.99395,-777.038184,9
139196,Cc1csc(N2CC2)n1,-0.4025,92.54,-0.20976,-0.00668,0.20308,0.133181,31.745,-740.995183,-740.986561,-740.985617,-741.029445,9
139197,Cc1csc([N+](=O)[O-])n1,-4.7178,80.7,-0.26973,-0.10311,0.16662,0.085174,28.577,-812.810693,-812.802605,-812.801661,-812.844411,9
139198,C=Cc1c(C)csc1N,-0.4153,100.51,-0.18699,-0.01047,0.17652,0.144462,35.552,-724.961041,-724.951697,-724.950753,-724.99496,9
139199,C#Cc1c(C)csc1N,-0.1155,97.54,-0.19117,-0.00513,0.18604,0.119896,35.434,-723.736072,-723.726621,-723.725677,-723.770149,9
139200,Cc1csc(N)c1C#N,-3.4561,90.91,-0.2121,-0.02304,0.18906,0.10978,33.21,-739.843623,-739.83457,-739.833626,-739.87754,9
139201,Cc1csc(N)c1CN,1.9748,95.09,-0.17813,0.01737,0.1955,0.157446,36.577,-742.213861,-742.204231,-742.203287,-742.248136,9
139202,Cc1csc(N)c1C=O,-1.736,91.06,-0.19969,-0.03437,0.16532,0.120279,31.768,-760.924051,-760.915632,-760.914688,-760.957078,9
139203,Cc1csc(N)c1CO,0.0821,90.9,-0.1868,0.00838,0.19518,0.144667,35.993,-762.092692,-762.083131,-762.082187,-762.126968,9
139204,Cc1csc(NC=N)c1,0.6393,97.15,-0.19068,-0.00115,0.18953,0.133265,33.634,-741.023648,-741.014522,-741.013578,-741.058028,9
139205,Cc1csc(NC=N)n1,-0.8682,93.2,-0.20751,-0.0165,0.19101,0.121572,32.635,-757.079401,-757.070328,-757.069383,-757.114569,9
139206,Cc1csc(=NC=N)[nH]1,-5.5181,99.2,-0.20158,-0.02105,0.18053,0.121178,32.85,-757.075913,-757.066771,-757.065827,-757.110626,9
139207,Cc1csc(NC=O)c1,1.532,91.79,-0.20668,-0.01594,0.19074,0.121124,32.276,-760.92582,-760.916951,-760.916007,-760.960065,9
139208,Cc1csc(NC=O)n1,1.0137,87.98,-0.22254,-0.03026,0.19228,0.109279,31.411,-776.981022,-776.972174,-776.97123,-777.016248,9
139209,Cc1csc(=NC=O)[nH]1,-7.6569,91.92,-0.21862,-0.03545,0.18317,0.10875,31.782,-776.974334,-776.965356,-776.964412,-777.008992,9
139210,C=CN1C(C)=C[SH]=C1[NH],-0.8697,95.73,-0.19239,0.00246,0.19485,0.133064,33.539,-741.006739,-740.997944,-740.997,-741.040431,9
139211,CC1=C[SH]=C([NH])N1[CH][NH],-0.5249,91.74,-0.20034,-0.01175,0.18859,0.1216,32.447,-757.060143,-757.051412,-757.050468,-757.094172,9
139212,CC1=C[SH]=C([NH])N1C=O,-1.5297,85.8,-0.21353,-0.03465,0.17888,0.109518,31.43,-776.971104,-776.96259,-776.961646,-777.004762,9
139213,C=NN1C(C)=C[SH]=C1[NH],0.4605,93.21,-0.1988,-0.01914,0.17966,0.12076,32.681,-757.036891,-757.028231,-757.027287,-757.070311,9
139214,[CH2][N][N]C1=[SH]C=C(C)N1,-3.4554,101.57,-0.18743,-0.01251,0.17492,0.120356,33.124,-757.046641,-757.037578,-757.036634,-757.080843,9
139215,[CH2][N][N]C1=[SH]C=C(C)O1,-2.5598,95.69,-0.20675,-0.02496,0.18179,0.10781,31.653,-776.914583,-776.905804,-776.904859,-776.94866,9
139216,CC1=C[SH]=C([N]N)N1C,-2.5795,94.08,-0.16934,0.0256,0.19494,0.144142,36.007,-758.235334,-758.225251,-758.224307,-758.270683,9
139217,CC1=C[SH]=C([N]O)N1C,-2.9398,89.76,-0.1727,0.02408,0.19678,0.131173,35.494,-778.098881,-778.088927,-778.087982,-778.134074,9
139218,C=Cc1c(C)csc1O,1.0489,97.08,-0.19716,-0.00957,0.18759,0.131599,32.811,-744.835124,-744.826442,-744.825498,-744.868628,9
139219,C#Cc1c(C)csc1O,1.169,93.04,-0.20418,-0.00943,0.19475,0.107194,34.441,-743.607463,-743.598059,-743.597115,-743.641687,9
139220,Cc1csc(O)c1C#N,4.5263,86.45,-0.22964,-0.03017,0.19947,0.097196,32.026,-759.714256,-759.705321,-759.704377,-759.748234,9
139221,Cc1csc(O)c1CN,0.1829,90.44,-0.20216,0.00754,0.2097,0.144017,36.336,-762.086495,-762.076481,-762.075537,-762.121584,9
139222,Cc1csc(O)c1CO,1.7999,86.48,-0.20692,0.00346,0.21038,0.131112,33.66,-781.966891,-781.957704,-781.95676,-782.001136,9
139223,C=COc1cc(C)cs1,-0.6236,96.7,-0.20822,-0.00355,0.20467,0.131172,33.681,-744.824819,-744.815564,-744.81462,-744.859872,9
139224,C=COc1nc(C)cs1,-0.8676,93.39,-0.21621,-0.01289,0.20332,0.119768,32.541,-760.893702,-760.884605,-760.883661,-760.928796,9
139225,Cc1csc(OC=O)c1,0.7792,85.61,-0.22313,-0.02697,0.19616,0.108444,31.107,-780.7939,-780.785189,-780.784245,-780.828595,9
139226,C=Cn1c(C)csc1=O,-2.2301,90.91,-0.21097,-0.0125,0.19847,0.121147,32.309,-760.912639,-760.903946,-760.903002,-760.946984,9
139227,Cc1csc(=O)n1[CH][NH],1.5057,85.82,-0.21986,-0.0281,0.19176,0.110141,31.106,-776.979311,-776.970905,-776.969961,-777.012744,9
139228,C=Nn1c(C)csc1=O,-0.3453,87.97,-0.21633,-0.03385,0.18248,0.108716,31.561,-776.943462,-776.934936,-776.933992,-776.97685,9
139229,CC1=C2[N]CCN2S[CH]1,0.6302,92.35,-0.18974,-0.02317,0.16657,0.134809,30.502,-741.000693,-740.992599,-740.991654,-741.033632,9
139230,Cc1csn2cnnc12,-3.3375,84.48,-0.2276,-0.03875,0.18885,0.099687,27.617,-755.859126,-755.851752,-755.850808,-755.891391,9
139231,Cc1csn2ncnc12,3.2515,84.21,-0.23472,-0.03377,0.20095,0.100306,27.193,-755.870477,-755.863182,-755.862238,-755.9027,9
139232,Cc1csnc1C1CC1,0.2019,94.04,-0.23021,-0.0212,0.20901,0.145067,32.398,-724.952057,-724.94337,-724.942426,-724.986748,9
139233,Cc1csnc1C1CN1,0.262,89.8,-0.23962,-0.02393,0.21569,0.133686,31.496,-740.987302,-740.978711,-740.977767,-741.022183,9
139234,Cc1csnc1C1CO1,1.2788,86.06,-0.24823,-0.0343,0.21393,0.120903,30.692,-760.868475,-760.859976,-760.859032,-760.903476,9
139235,C=CCc1nscc1C,0.1021,95.38,-0.24173,-0.02313,0.2186,0.143719,33.755,-724.957634,-724.948292,-724.947348,-724.993127,9
139236,C#CCc1nscc1C,-0.4481,90.72,-0.24576,-0.0259,0.21986,0.119793,33.102,-723.727861,-723.718822,-723.717878,-723.762406,9
139237,Cc1csnc1CC#N,2.2393,85.48,-0.25987,-0.04011,0.21976,0.109538,30.957,-739.835543,-739.826887,-739.825943,-739.869946,9
139238,Cc1csnc1CCN,-0.3909,92.59,-0.23581,-0.02074,0.21507,0.15668,35.083,-742.214399,-742.204677,-742.203733,-742.250113,9
139239,Cc1csnc1CC=O,-2.408,86.33,-0.24701,-0.03556,0.21145,0.119491,31.985,-760.905314,-760.89618,-760.895236,-760.941104,9
139240,Cc1csnc1CCO,-1.5317,88.58,-0.2371,-0.02015,0.21695,0.144241,34.173,-762.09419,-762.084825,-762.083881,-762.129155,9
139241,Cc1csnc1C=NN,-0.7073,98.36,-0.21199,-0.04246,0.16953,0.121069,32.701,-757.044419,-757.03546,-757.034516,-757.078823,9
139242,Cc1csnc1C(=N)N,-0.121,89.02,-0.2312,-0.03981,0.19139,0.121498,31.225,-757.091127,-757.082809,-757.081865,-757.124529,9
139243,Cc1csnc1C=NO,-0.3294,90.88,-0.2344,-0.04833,0.18607,0.108846,31.692,-776.913508,-776.904845,-776.903901,-776.947336,9
139244,Cc1csnc1C(N)=O,1.5362,83.49,-0.2517,-0.05051,0.20119,0.109803,31.991,-776.996131,-776.987357,-776.986413,-777.030216,9
139245,Cc1csnc1N1CC1,-0.7207,90.77,-0.21942,-0.01592,0.2035,0.133367,31.481,-740.989747,-740.981254,-740.98031,-741.023556,9
139246,Cc1csnc1NC=N,0.5383,91.2,-0.21295,-0.01843,0.19452,0.121768,32.295,-757.074257,-757.065343,-757.064399,-757.108863,9
139247,Cc1csnc1NC=O,2.5711,85.89,-0.23105,-0.03061,0.20044,0.109463,31.072,-776.97632,-776.96762,-776.966675,-777.010975,9
139248,C=NNc1nscc1C,-1.4283,97.09,-0.20446,-0.02004,0.18442,0.120513,30.488,-757.044369,-757.036309,-757.035365,-757.0773,9
139249,Cc1csnc1[N+](=O)[O-],3.8732,78.32,-0.28084,-0.09328,0.18756,0.085474,28.309,-812.80532,-812.797427,-812.796483,-812.839168,9
139250,C=COc1nscc1C,0.888,92.2,-0.22063,-0.02821,0.19242,0.119761,30.33,-760.889817,-760.881501,-760.880557,-760.923937,9
139251,CC1=C([N]N)N(C)[SH]=C1,-0.0398,95.78,-0.16827,-0.01448,0.15379,0.143771,35.996,-758.207746,-758.197588,-758.196644,-758.243177,9
139252,Cc1csn(C)c1=NO,0.7368,91.08,-0.16885,-0.01715,0.1517,0.130619,33.533,-778.074796,-778.065446,-778.064502,-778.109496,9
139253,C=CN1[SH]=CC(C)=C1[NH],0.0893,96.19,-0.19664,-0.02776,0.16888,0.132193,33.813,-740.98714,-740.977936,-740.976991,-741.021546,9
139254,C=Cn1scc(C)c1=O,-0.6558,92.46,-0.2168,-0.04275,0.17405,0.119967,32.804,-760.900352,-760.891267,-760.890323,-760.934733,9
139255,CC1=C([NH])N([CH][NH])[SH]=C1,-0.0048,91.28,-0.20553,-0.03243,0.1731,0.121566,32.395,-757.05522,-757.046327,-757.045383,-757.089254,9
139256,Cc1csn([CH][NH])c1=O,-1.1539,87.0,-0.22452,-0.0437,0.18082,0.108556,31.753,-776.950357,-776.941315,-776.940371,-776.985115,9
139257,CC1=C([NH])N(C=O)[SH]=C1,-2.2457,87.63,-0.22063,-0.05333,0.1673,0.10886,31.525,-776.955349,-776.946579,-776.945635,-776.989483,9
139258,C=NN1[SH]=CC(C)=C1[NH],0.7052,96.75,-0.20505,-0.04303,0.16202,0.119963,32.977,-757.022299,-757.013282,-757.012338,-757.056392,9
139259,C=Nn1scc(C)c1=O,-1.6999,88.34,-0.22235,-0.04497,0.17738,0.10799,31.764,-776.922129,-776.913261,-776.912317,-776.956238,9
139260,C=CC1(C)CS(=O)(=O)C1,-4.6547,84.08,-0.2751,-0.00264,0.27246,0.153502,35.87,-783.097771,-783.088363,-783.087418,-783.132084,9
139261,C#CC1(C)CS(=O)(=O)C1,-4.2581,81.4,-0.27542,0.02092,0.29634,0.12954,35.207,-781.867137,-781.857925,-781.85698,-781.90106,9
139262,CC1CS(=O)(=O)C1(C)C,-4.8072,85.05,-0.27015,0.0504,0.32055,0.176609,38.655,-784.318281,-784.308099,-784.307155,-784.352848,9
139263,C=CC1C(C)CS1(=O)=O,2.7474,83.52,-0.26962,-0.00256,0.26706,0.154028,35.426,-783.097778,-783.088256,-783.087312,-783.132566,9
139264,C#CC1C(C)CS1(=O)=O,2.5448,82.39,-0.26636,-0.00271,0.26365,0.129847,34.862,-781.868214,-781.858877,-781.857933,-781.902511,9
139265,CC1(C#N)CS(=O)(=O)C1,1.0874,76.09,-0.30354,0.00031,0.30385,0.119204,33.164,-797.97202,-797.96315,-797.962206,-798.005745,9
139266,CC1CS(=O)(=O)C1C#N,-2.016,76.93,-0.29962,-0.0232,0.27642,0.119486,32.867,-797.970619,-797.961597,-797.960653,-798.004966,9
139267,CC1(C=O)CS(=O)(=O)C1,-3.4684,75.61,-0.27817,-0.04978,0.22839,0.129507,33.956,-819.046642,-819.037428,-819.036484,-819.081161,9
139268,CC1CS(=O)(=O)C1(C)O,-3.3151,78.68,-0.25606,0.03796,0.29402,0.152677,37.52,-820.24443,-820.234429,-820.233485,-820.279136,9
139269,CC1CS(=O)(=O)C1C=O,0.9177,75.76,-0.27059,-0.04983,0.22076,0.129926,33.602,-819.042825,-819.03355,-819.032606,-819.077519,9
139270,CC1CS(=O)(=O)C1CO,-4.8536,77.88,-0.2742,0.04028,0.31448,0.15466,35.575,-820.236756,-820.227291,-820.226347,-820.271198,9
139271,C=C1CS(=O)(=O)C2CC12,-4.2726,82.08,-0.25651,-0.01114,0.24537,0.132341,31.671,-781.900093,-781.892099,-781.891155,-781.932745,9
139272,CC1=CS(=O)(=O)C2CC12,-5.5108,81.05,-0.2612,-0.02546,0.23574,0.132017,32.152,-781.90467,-781.896347,-781.895403,-781.937633,9
139273,CC1CS(=O)(=O)C2CC12,-4.9831,81.08,-0.27538,0.05209,0.32747,0.155964,33.483,-783.10976,-783.101237,-783.100293,-783.142869,9
139274,CC1=CS(=O)(=O)C2CN12,-4.7637,77.71,-0.25766,-0.0268,0.23086,0.120044,31.343,-797.939621,-797.93139,-797.930446,-797.972572,9
139275,CC1CS(=O)(=O)C2CN12,-4.1773,77.89,-0.26117,0.04679,0.30796,0.143897,32.756,-799.142248,-799.133832,-799.132888,-799.175278,9
139276,C=C1CS(=O)(=O)C2NC12,-4.1205,78.63,-0.26781,-0.02491,0.2429,0.121002,30.751,-797.939112,-797.931223,-797.930279,-797.971833,9
139277,CC1=CS(=O)(=O)C2NC12,-5.0904,77.36,-0.2667,-0.04084,0.22586,0.120597,31.304,-797.942147,-797.933923,-797.932979,-797.975098,9
139278,CC1CS(=O)(=O)C2NC12,-4.6149,77.58,-0.27034,0.04397,0.31431,0.14456,32.595,-799.149051,-799.140625,-799.139681,-799.18222,9
139279,C=C1CS(=O)(=O)C2OC12,4.3686,74.98,-0.272,-0.03051,0.24149,0.108043,30.154,-817.81884,-817.811026,-817.810081,-817.851411,9
139280,CC1=CS(=O)(=O)C2OC12,-5.1046,74.06,-0.27757,-0.04766,0.22991,0.107562,30.731,-817.817381,-817.809216,-817.808272,-817.850297,9
139281,CC1CS(=O)(=O)C2OC12,4.567,74.21,-0.27439,0.04797,0.32236,0.131665,31.949,-819.030534,-819.022183,-819.021239,-819.063617,9
139282,C=C1CS(=O)(=O)CC1=C,4.1453,84.77,-0.24636,-0.05741,0.18895,0.130949,31.095,-781.912422,-781.904689,-781.903745,-781.94475,9
139283,CC1=CS(=O)(=O)C=C1C,-5.8843,83.74,-0.24883,-0.07016,0.17867,0.130502,34.236,-781.917385,-781.908246,-781.907302,-781.95125,9
139284,C=C1CS(=O)(=O)C=C1C,5.3279,86.86,-0.25429,-0.0577,0.19659,0.131095,33.457,-781.922992,-781.914106,-781.913162,-781.95745,9
139285,CC1=CS(=O)(=O)CC1C,5.4753,84.34,-0.26539,-0.02097,0.24442,0.154542,35.34,-783.127718,-783.11832,-783.117375,-783.162052,9
139286,C=C1CS(=O)(=O)CC1C,-4.5446,84.4,-0.26795,-0.0127,0.25525,0.15473,34.877,-783.12057,-783.111464,-783.11052,-783.154761,9
139287,CC1CS(=O)(=O)CC1C,4.8789,84.39,-0.27254,0.04826,0.3208,0.178604,36.613,-784.330405,-784.32092,-784.319976,-784.364639,9
139288,CC1=CS(=O)(=O)C=C1N,7.5567,80.91,-0.21802,-0.0553,0.16272,0.119068,32.831,-797.971287,-797.962658,-797.961714,-798.004571,9
139289,CC1CS(=O)(=O)C=C1N,6.7194,81.24,-0.23039,0.00165,0.23204,0.144057,35.166,-799.182928,-799.173819,-799.172875,-799.216677,9
139290,C=C1CS(=O)(=O)CC1=O,-2.4579,75.41,-0.27204,-0.08831,0.18373,0.107425,31.189,-817.864552,-817.85626,-817.855316,-817.898058,9
139291,CC1=CS(=O)(=O)CC1=O,-2.9314,76.32,-0.27597,-0.08942,0.18655,0.107187,31.736,-817.872784,-817.864074,-817.86313,-817.906909,9
139292,CC1=CS(=O)(=O)CC1O,-5.9021,77.8,-0.27078,-0.02633,0.24445,0.130634,34.334,-819.049068,-819.039794,-819.03885,-819.083419,9
139293,CC1CS(=O)(=O)CC1=O,2.6766,75.03,-0.26902,-0.0496,0.21942,0.130552,33.314,-819.074407,-819.065448,-819.064504,-819.108822,9
139294,CC1CS(=O)(=O)CC1O,-4.7458,77.28,-0.27798,0.03634,0.31432,0.154826,35.489,-820.253685,-820.24439,-820.243446,-820.287799,9
139295,[CH2]C1=C[CH]CS(=O)(=O)C1,3.4073,86.14,-0.24437,-0.04482,0.19955,0.132319,32.166,-781.920355,-781.912083,-781.911139,-781.95334,9
139296,C=C1CC(C)=CS1(=O)=O,4.8906,85.19,-0.26406,-0.03355,0.23051,0.130586,31.677,-781.914224,-781.906014,-781.90507,-781.947069,9
139297,CC1=CS(=O)(=O)C(C)=C1,4.0286,84.51,-0.2462,-0.06724,0.17896,0.130272,34.381,-781.921183,-781.911827,-781.910883,-781.955318,9
139298,CC1=CS(=O)(=O)CCC1,5.0213,85.45,-0.26289,-0.01913,0.24376,0.155588,34.304,-783.128221,-783.119265,-783.118321,-783.161937,9
139299,CC1=CC(C)CS1(=O)=O,-4.2359,85.09,-0.26553,-0.01564,0.24989,0.154473,35.418,-783.12972,-783.12017,-783.119226,-783.16441,9
139300,CC1C=CCS(=O)(=O)C1,3.957,83.53,-0.26682,-0.00193,0.26489,0.155427,34.225,-783.12483,-783.115961,-783.115017,-783.158401,9
139301,CC1=CS(=O)(=O)C(C)=N1,-2.9615,80.57,-0.26709,-0.08192,0.18517,0.118219,33.642,-797.974643,-797.965353,-797.964408,-798.008831,9
139302,CC1=CS(=O)(=O)CCN1,6.0158,81.96,-0.22167,0.00075,0.22242,0.14429,34.251,-799.179739,-799.170715,-799.16977,-799.213536,9
139303,CC1CS(=O)(=O)C=CN1,6.2429,81.29,-0.22437,-0.00079,0.22358,0.14444,34.064,-799.175942,-799.167114,-799.16617,-799.209368,9
139304,CC1CS(=O)(=O)C(C)N1,-3.9278,82.45,-0.24098,0.05121,0.29219,0.16699,36.251,-800.377651,-800.368048,-800.367104,-800.412456,9
139305,CC1CS(=O)(=O)CCN1,3.5981,81.74,-0.24382,0.05431,0.29813,0.168108,35.154,-800.375974,-800.367006,-800.366062,-800.409404,9
139306,C=C1CS(=O)(=O)C=CO1,3.6089,77.78,-0.25183,-0.03697,0.21486,0.108322,30.679,-817.837357,-817.829369,-817.828425,-817.870203,9
139307,C=C1CS(=O)(=O)C(=C)O1,2.9098,80.27,-0.24498,-0.02392,0.22106,0.106919,31.767,-817.83178,-817.823406,-817.822462,-817.865095,9
139308,C=C1CS(=O)(=O)CCO1,-2.5439,78.31,-0.24034,0.00166,0.242,0.131709,32.412,-819.041486,-819.033031,-819.032087,-819.075108,9
139309,C=C1OC(C)=CS1(=O)=O,4.6583,78.65,-0.25118,-0.04491,0.20627,0.106702,32.25,-817.839753,-817.831013,-817.830069,-817.873602,9
139310,CC1=CS(=O)(=O)CCO1,4.2528,78.04,-0.24906,-0.00983,0.23923,0.131752,32.771,-819.053453,-819.044756,-819.043812,-819.087008,9
139311,CC1CS(=O)(=O)C=CO1,4.4268,77.0,-0.25402,-0.01315,0.24087,0.131867,32.621,-819.049403,-819.040862,-819.039917,-819.082668,9
139312,C=C1OC(C)CS1(=O)=O,-3.5167,78.53,-0.24704,-0.01117,0.23587,0.130724,33.534,-819.040663,-819.031789,-819.030845,-819.074495,9
139313,CC1CS(=O)(=O)C(C)O1,-3.8669,79.27,-0.26385,0.04316,0.30701,0.153889,35.487,-820.256209,-820.246695,-820.245751,-820.290824,9
139314,CC1CS(=O)(=O)CCO1,-2.9552,77.3,-0.27662,0.0555,0.33212,0.155633,34.105,-820.251169,-820.242417,-820.241472,-820.284321,9
139315,CC1CS(=O)(=O)CN1C,-5.1183,82.75,-0.24294,0.04471,0.28765,0.166421,35.778,-800.362122,-800.352641,-800.351697,-800.396725,9
139316,CC1=CS(=O)(=O)CNC1,-4.9871,82.04,-0.23855,-0.02355,0.215,0.144243,33.802,-799.165228,-799.1563,-799.155356,-799.198959,9
139317,C=C1CS(=O)(=O)[C]([NH])N1,4.1031,80.65,-0.24013,-0.02811,0.21202,0.108707,31.854,-814.030027,-814.02159,-814.020646,-814.063545,9
139318,CC1=CS(=O)(=O)[C]([NH])N1,-5.8757,78.11,-0.2441,-0.05058,0.19352,0.1081,32.709,-814.034097,-814.025173,-814.024229,-814.068056,9
139319,CC1CS(=O)(=O)C=NN1,4.9715,77.16,-0.24543,-0.03097,0.21446,0.132532,32.958,-815.195105,-815.186511,-815.185566,-815.228302,9
139320,CC1CS(=O)(=O)[C]([NH])N1,-4.9272,77.7,-0.25159,-0.0076,0.24399,0.132386,33.659,-815.233589,-815.224655,-815.223711,-815.267429,9
139321,CC1CS(=O)(=O)C=NO1,-3.1666,74.37,-0.2772,-0.04924,0.22796,0.118857,32.181,-835.050558,-835.042002,-835.041058,-835.083899,9
139322,CC1=CS(=O)(=O)C(=O)C1,6.7615,76.51,-0.25796,-0.07173,0.18623,0.106365,30.207,-817.856857,-817.848567,-817.847623,-817.890632,9
139323,CC1=CS(=O)(=O)C(O)C1,-4.5326,77.86,-0.27432,-0.02681,0.24751,0.130761,33.974,-819.055991,-819.046915,-819.04597,-819.089993,9
139324,CC1=CS(=O)(=O)COC1,5.2597,78.98,-0.26412,-0.0281,0.23602,0.131233,32.892,-819.036465,-819.027649,-819.026705,-819.070174,9
139325,C=C1CS(=O)(=O)C(=O)N1,6.152,75.44,-0.2612,-0.04076,0.22044,0.096449,28.808,-833.927057,-833.919568,-833.918624,-833.959295,9
139326,CC1=CS(=O)(=O)C(=O)N1,-7.5271,73.26,-0.26187,-0.06314,0.19873,0.09599,31.618,-833.929266,-833.920569,-833.919625,-833.962912,9
139327,CC1CS(=O)(=O)C(=O)N1,7.1674,73.97,-0.258,-0.01958,0.23842,0.120214,32.643,-835.133878,-835.12505,-835.124106,-835.167687,9
139328,C=CC1(C)CS(=O)(=O)N1,4.9339,79.77,-0.26578,-0.00951,0.25627,0.141941,35.301,-799.147824,-799.138461,-799.137517,-799.182481,9
139329,C#CC1(C)CS(=O)(=O)N1,4.5326,77.05,-0.27086,0.01083,0.28169,0.11808,34.54,-797.916703,-797.907576,-797.906632,-797.950729,9
139330,C=CN1C(C)CS1(=O)=O,3.0953,82.23,-0.22779,0.01433,0.24212,0.142218,34.84,-799.153679,-799.144128,-799.143184,-799.188778,9
139331,CC1(C#N)CS(=O)(=O)N1,2.0766,72.02,-0.29092,-0.00927,0.28165,0.107578,32.625,-814.019795,-814.010972,-814.010027,-814.053686,9
139332,CC1CS(=O)(=O)N1[CH][NH],-6.2367,78.59,-0.2515,0.00049,0.25199,0.131177,33.595,-815.213459,-815.204104,-815.20316,-815.248456,9
139333,CC1(C=O)CS(=O)(=O)N1,-3.0335,71.55,-0.26895,-0.04684,0.22211,0.118038,33.406,-835.092912,-835.083811,-835.082867,-835.127259,9
139334,CC1CS(=O)(=O)N1C=O,0.7066,73.33,-0.27777,-0.01489,0.26288,0.119184,32.464,-835.11812,-835.108981,-835.108036,-835.153185,9
139335,C=NN1C(C)CS1(=O)=O,3.2731,80.39,-0.24743,-0.01704,0.23039,0.130097,33.939,-815.182577,-815.173298,-815.172354,-815.216991,9
139336,C=C1CS(=O)(=O)N2CC12,-4.9189,78.38,-0.26883,-0.02391,0.24492,0.120845,30.635,-797.942949,-797.9351810000001,-797.934237,-797.975339,9
139337,CC1=CS(=O)(=O)N2CC12,-6.1607,77.34,-0.26746,-0.03423,0.23323,0.120331,31.206,-797.947918,-797.939761,-797.938817,-797.980732,9
139338,CC1CS(=O)(=O)N2CC12,-5.7581,77.39,-0.27907,0.05646,0.33553,0.144514,32.444,-799.153411,-799.145105,-799.144161,-799.186289,9
139339,C=C1CS(=O)(=O)NC1=C,3.7118,81.77,-0.2326,-0.04599,0.18661,0.119688,32.852,-797.9674,-797.958872,-797.957928,-798.0007880000001,9
139340,CC1=CS(=O)(=O)N=C1C,-6.5217,79.44,-0.2785,-0.0865,0.192,0.119084,33.055,-797.983714,-797.974767,-797.973822,-798.017444,9
139341,[CH2]C1=C(C)[CH]S(=O)(=O)N1,-4.9459,83.37,-0.23882,-0.05855,0.18027,0.119615,33.238,-797.976379,-797.967612,-797.966668,-798.009919,9
139342,C=C1NS(=O)(=O)CC1C,4.1135,81.09,-0.23175,0.01186,0.24361,0.143405,34.588,-799.177149,-799.168158,-799.167214,-799.211013,9
139343,CC1CS(=O)(=O)NC1C,-5.3,80.35,-0.26919,0.0515,0.32069,0.16723,35.89,-800.3795,-800.370117,-800.369173,-800.414153,9
139344,[CH2]C1=C([NH])NS(=O)(=O)C1,-1.8598,76.85,-0.26243,-0.05447,0.20796,0.108838,31.468,-814.033517,-814.025226,-814.024282,-814.066912,9
139345,CC1=C([NH])NS(=O)(=O)[CH]1,2.7973,77.59,-0.27173,-0.06894,0.20279,0.108536,32.058,-814.040227,-814.031595,-814.030651,-814.073795,9
139346,CC1CS(=O)(=O)N[C]1[NH],1.6504,76.17,-0.26436,0.00541,0.26977,0.132401,33.394,-815.243716,-815.234851,-815.233907,-815.277696,9
139347,C=C1CS(=O)(=O)NC1=O,-1.8306,72.0,-0.282,-0.06709,0.21491,0.096718,30.423,-833.936593,-833.928436,-833.927492,-833.970116,9
139348,CC1=CS(=O)(=O)NC1=O,2.3472,71.96,-0.28761,-0.08032,0.20729,0.095757,29.467,-833.940106,-833.932196,-833.931252,-833.972923,9
139349,CC1CS(=O)(=O)NC1=O,1.9933,71.69,-0.27715,-0.00884,0.26831,0.120188,32.411,-835.147833,-835.139105,-835.138161,-835.181783,9
139350,C=C1C=CNS(=O)(=O)C1,2.5073,82.94,-0.21834,-0.03391,0.18443,0.120728,32.148,-797.974634,-797.966313,-797.965369,-798.007579,9
139351,CC1=CS(=O)(=O)NCC1,-4.7621,81.42,-0.26051,-0.01986,0.24065,0.144307,33.671,-799.173148,-799.164348,-799.163404,-799.206649,9
139352,CC1C=CNS(=O)(=O)C1,3.6847,79.74,-0.23413,0.01093,0.24506,0.144318,33.798,-799.178587,-799.169881,-799.168937,-799.21183,9
139353,C=C1CS(=O)(=O)NC=N1,1.0143,78.42,-0.24008,-0.03905,0.20103,0.109038,31.006,-814.031818,-814.023669,-814.022725,-814.064776,9
139354,CC1CS(=O)(=O)N(C)N1,-3.6452,78.87,-0.24206,0.05038,0.29244,0.155447,35.124,-816.392427,-816.383088,-816.382144,-816.426636,9
139355,CC1CS(=O)(=O)NC=N1,1.4226,75.55,-0.2616,0.00165,0.26325,0.132675,32.86,-815.234742,-815.226101,-815.225157,-815.268076,9
139356,CC1CS(=O)(=O)N(C)O1,-4.1038,74.66,-0.24459,0.02556,0.27015,0.141619,34.952,-836.242415,-836.233073,-836.232129,-836.276712,9
139357,CC1CS(=O)(=O)NN1C,-5.3116,78.19,-0.23908,0.04423,0.28331,0.155108,35.003,-816.384537,-816.375375,-816.37443,-816.418474,9
139358,C=C1C=NNS(=O)(=O)C1,-3.3138,79.22,-0.24579,-0.06258,0.18321,0.109124,30.762,-814.000576,-813.992595,-813.99165,-814.033243,9
139359,CC1=CS(=O)(=O)N(N)C1,5.7231,78.56,-0.25242,-0.02515,0.22727,0.131553,34.268,-815.186176,-815.176968,-815.176023,-815.220184,9
139360,CC1=CS(=O)(=O)NNC1,6.1664,78.45,-0.26199,-0.02337,0.23862,0.132604,32.942,-815.186113,-815.177518,-815.176574,-815.219373,9
139361,CC1C=NNS(=O)(=O)C1,3.3731,76.02,-0.25472,-0.01926,0.23546,0.132597,32.666,-815.204089,-815.195602,-815.194658,-815.237097,9
139362,CC1=CS(=O)(=O)N(O)C1,4.6376,74.69,-0.25753,-0.02901,0.22852,0.118216,33.894,-835.047634,-835.038448,-835.037504,-835.081659,9
139363,CC1=CS(=O)(=O)NOC1,-4.9314,75.64,-0.26284,-0.03059,0.23225,0.119267,32.489,-835.041886,-835.033258,-835.032314,-835.075249,9
139364,C=CC1(C)CS(=O)(=O)O1,4.2066,75.87,-0.28005,-0.00658,0.27347,0.129778,34.063,-819.040459,-819.031315,-819.030371,-819.075064,9
139365,C#CC1(C)CS(=O)(=O)O1,4.3857,73.61,-0.29181,-0.01058,0.28123,0.105759,33.376,-817.804084,-817.795144,-817.7942,-817.8382,9
139366,C=C1CS(=O)(=O)OC1=C,4.1497,77.82,-0.24806,-0.05693,0.19113,0.107486,31.305,-817.850517,-817.842337,-817.841393,-817.88379,9
139367,[CH2]C1=C(C)[CH]S(=O)(=O)O1,-5.4268,79.55,-0.25623,-0.06676,0.18947,0.10727,31.862,-817.860278,-817.851754,-817.85081,-817.893787,9
139368,C=C1OS(=O)(=O)CC1C,-3.9385,76.81,-0.25225,0.0047,0.25695,0.131136,33.111,-819.059544,-819.05081,-819.049866,-819.093456,9
139369,CC1CS(=O)(=O)OC1C,-4.9668,76.9,-0.28774,0.04736,0.3351,0.154848,34.817,-820.267573,-820.258359,-820.257415,-820.302239,9
139370,C=C1C=COS(=O)(=O)C1,4.1478,78.13,-0.24215,-0.04583,0.19632,0.108712,30.453,-817.854981,-817.847102,-817.846158,-817.887558,9
139371,CC1=CS(=O)(=O)OCC1,5.9914,77.6,-0.2733,-0.02741,0.24589,0.132107,32.434,-819.060079,-819.051532,-819.050588,-819.093405,9
139372,CC1C=COS(=O)(=O)C1,-4.3196,75.07,-0.25685,0.00241,0.25926,0.132262,32.291,-819.058115,-819.049746,-819.048802,-819.091033,9
139373,C=C1C=NOS(=O)(=O)C1,5.3346,74.65,-0.27957,-0.07993,0.19964,0.096082,29.842,-833.861343,-833.853509,-833.852564,-833.893953,9
139374,CC1C=NOS(=O)(=O)C1,-6.2586,72.44,-0.28699,-0.04618,0.24081,0.119247,31.935,-835.064021,-835.055561,-835.054617,-835.09745,9
139375,CC1N2CC2CS1(=O)=O,-3.3478,77.94,-0.24633,0.0518,0.29813,0.144057,32.766,-799.147336,-799.138881,-799.137937,-799.180266,9
139376,CC1N2CC(C2)S1(=O)=O,-3.7653,77.87,-0.23806,0.05088,0.28894,0.14485,31.846,-799.129018,-799.120952,-799.120008,-799.161445,9
139377,CC1N2C(=S)NCC12C,-4.7563,95.7,-0.20254,-0.01923,0.18331,0.157296,34.148,-742.196506,-742.187361,-742.186417,-742.230602,9
139378,CC1NC1c1cccs1,0.8005,93.7,-0.21727,-0.00731,0.20996,0.145728,32.215,-724.93677,-724.928273,-724.927329,-724.970827,9
139379,CC1NC1c1ccns1,3.1782,89.07,-0.24664,-0.02816,0.21848,0.13422,30.963,-740.988752,-740.980442,-740.979498,-741.022761,9
139380,CC1NC1c1ccsc1,-1.2938,93.21,-0.2221,-0.00457,0.21753,0.145657,32.216,-724.937201,-724.928747,-724.927803,-724.971179,9
139381,CC1NC1c1ccsn1,0.0405,90.28,-0.23795,-0.02852,0.20943,0.133902,31.085,-740.98717,-740.978902,-740.977958,-741.021131,9
139382,CC1NC1c1cncs1,2.5326,89.38,-0.23174,-0.02089,0.21085,0.134136,31.08,-740.991497,-740.983134,-740.98219,-741.025621,9
139383,CC1NC1c1cnns1,4.4224,85.8,-0.25434,-0.05314,0.2012,0.121771,30.442,-757.01702,-757.008745,-757.007801,-757.050947,9
139384,CC1NC1c1cnsc1,3.1601,88.66,-0.23972,-0.02633,0.21339,0.134101,30.965,-740.988303,-740.980019,-740.979075,-741.02228,9
139385,CC1NC1c1cnsn1,2.1741,85.77,-0.24908,-0.05269,0.19639,0.122389,29.865,-757.040136,-757.032054,-757.03111,-757.073959,9
139386,CC1NC1c1cscn1,-0.5943,88.75,-0.24287,-0.02256,0.22031,0.134031,31.104,-740.988372,-740.980072,-740.979127,-741.022557,9
139387,CC1NC1c1csnn1,2.8475,85.67,-0.25095,-0.0521,0.19885,0.121627,30.445,-757.019198,-757.01098,-757.010036,-757.053012,9
139388,CC1NC1c1nccs1,1.0183,89.88,-0.23095,-0.0198,0.21115,0.134087,31.165,-740.995603,-740.987283,-740.986339,-741.029438,9
139389,CC1NC1c1ncns1,2.3429,86.4,-0.25654,-0.04411,0.21243,0.122702,29.863,-757.046925,-757.038822,-757.037878,-757.080672,9
139390,CC1NC1c1ncsn1,-0.1544,85.89,-0.24885,-0.04401,0.20484,0.12242,29.933,-757.046843,-757.038746,-757.037802,-757.080681,9
139391,CC1NC1c1nncs1,0.5214,86.96,-0.25567,-0.03878,0.21689,0.121932,30.269,-757.021854,-757.013672,-757.012728,-757.055793,9
139392,CC1NC1CNC(N)=S,5.2906,94.41,-0.19382,0.01039,0.20421,0.169268,37.213,-759.441351,-759.431135,-759.430191,-759.477775,9
139393,CC1NC1(C)S(C)(=O)=O,0.6329,82.76,-0.26289,0.05525,0.31814,0.163964,38.917,-800.349535,-800.338852,-800.337908,-800.385226,9
139394,CC1NC1CS(C)(=O)=O,1.4984,82.52,-0.26106,0.05667,0.31773,0.164586,37.791,-800.341438,-800.331035,-800.330091,-800.377612,9
139395,CC1NC1(C)S(N)(=O)=O,-1.6763,78.44,-0.26028,0.05794,0.31822,0.153348,38.279,-816.399207,-816.388892,-816.387948,-816.434346,9
139396,CC1NC1CS(N)(=O)=O,-1.8504,79.06,-0.25331,0.05582,0.30913,0.153937,37.156,-816.397682,-816.387445,-816.386501,-816.433876,9
139397,CC1NC1(C)S(=O)(=O)O,1.9628,74.71,-0.26975,0.02829,0.29804,0.14086,37.249,-836.286785,-836.27659,-836.275645,-836.322032,9
139398,CC1NC1CS(=O)(=O)O,2.672,75.46,-0.25982,0.04647,0.30629,0.141435,36.099,-836.283741,-836.273627,-836.272682,-836.32024,9
139399,C=CS(=O)(=O)C1NC1C,3.4333,81.49,-0.26651,-0.03192,0.23459,0.141445,35.795,-799.119301,-799.109458,-799.108514,-799.154676,9
139400,C#CS(=O)(=O)C1NC1C,0.8161,80.09,-0.27621,-0.02662,0.24959,0.117823,34.787,-797.875636,-797.866007,-797.865062,-797.910879,9
139401,CC1NC1S(=O)(=O)C#N,4.5372,74.87,-0.29632,-0.04702,0.2493,0.106936,33.234,-813.973334,-813.96391,-813.962966,-814.008581,9
139402,CC1NC1S(=O)(=O)C=O,4.0379,74.09,-0.26167,-0.07084,0.19083,0.117014,34.332,-835.05796,-835.048205,-835.047261,-835.09318,9
139403,CC1NC1S(=O)(=O)CO,3.7376,75.86,-0.25901,0.02484,0.28385,0.142383,35.488,-836.261263,-836.25165,-836.250706,-836.295857,9
139404,CC1NC1S(=O)(=O)NO,-4.3632,72.51,-0.25863,0.0296,0.28823,0.130358,35.356,-852.264563,-852.254977,-852.254033,-852.299163,9
139405,CC1NC2=C1N[SH]=C2[NH],2.3715,91.26,-0.20099,-0.02664,0.17435,0.12205,31.837,-756.989339,-756.980944,-756.98,-757.022668,9
139406,CC1NC2CC1S2(=O)=O,2.845,78.27,-0.23086,0.03753,0.26839,0.14536,32.064,-799.144553,-799.136509,-799.135565,-799.176851,9
139407,CC1NC2CC2S1(=O)=O,-2.3513,77.98,-0.24364,0.04313,0.28677,0.144625,32.971,-799.149844,-799.141374,-799.14043,-799.182822,9
139408,Cc1nc2c(s1)CC=C2,-0.3612,93.3,-0.205,-0.02579,0.17921,0.122529,29.748,-723.778661,-723.77072,-723.769775,-723.812401,9
139409,Cc1nc2c(s1)C=CC2,-0.4151,95.26,-0.20422,-0.03157,0.17265,0.122411,29.818,-723.779637,-723.771713,-723.770769,-723.813123,9
139410,Cc1nc2c(s1)CCC2,-0.5061,94.61,-0.21694,-0.01396,0.20298,0.146668,31.207,-724.984996,-724.9766,-724.975656,-725.018829,9
139411,Cc1nc2c(s1)NCC2,-1.081,92.69,-0.18625,-0.00454,0.18171,0.135262,30.807,-741.020252,-741.011987,-741.011043,-741.053664,9
139412,Cc1nc2cc[nH]c2s1,-1.0562,90.1,-0.19953,-0.00195,0.19758,0.111882,29.545,-739.841827,-739.833995,-739.833051,-739.874646,9
139413,Cc1nc2ccoc2s1,0.1854,85.16,-0.21539,-0.01546,0.19993,0.09943,27.906,-759.705828,-759.698347,-759.697402,-759.738496,9
139414,Cc1nc2c(s1)OCC2,0.7139,87.76,-0.19803,-0.00758,0.19045,0.122252,27.979,-760.894536,-760.88703,-760.886086,-760.92732,9
139415,Cc1nc2ccsc2[nH]1,0.9872,89.38,-0.20402,0.00788,0.2119,0.11208,29.194,-739.845593,-739.837911,-739.836967,-739.878175,9
139416,Cc1nc2ccsc2o1,0.1868,84.8,-0.21965,-0.00513,0.21452,0.099569,27.732,-759.713946,-759.706573,-759.705629,-759.746297,9
139417,Cc1nc2ccsc2s1,0.3559,100.44,-0.22162,-0.02438,0.19724,0.096454,29.596,-1082.701816,-1082.693888,-1082.692944,-1082.735213,9
139418,Cc1scc2c1NC2C,1.1807,96.49,-0.19904,-0.00159,0.19745,0.14489,33.508,-724.919355,-724.910435,-724.909491,-724.953281,9
139419,Cc1nc2ccsn2n1,-2.6388,85.42,-0.2365,-0.0378,0.1987,0.099748,25.41,-755.87286,-755.866301,-755.865357,-755.904235,9
139420,Cc1snc2c1NC2C,0.5548,92.21,-0.21432,-0.02292,0.1914,0.133145,32.493,-740.969034,-740.960208,-740.959264,-741.003194,9
139421,Cc1nc2c(s1)CNC2,0.546,90.39,-0.22041,-0.01841,0.202,0.135417,30.573,-741.01743,-741.009049,-741.008105,-741.051424,9
139422,Cc1nc2c[nH]sc-2n1,-4.333,89.14,-0.22852,-0.05454,0.17398,0.099789,28.328,-755.873261,-755.865676,-755.864732,-755.905755,9
139423,Cc1nc2cnoc2s1,3.1805,81.55,-0.24457,-0.03024,0.21433,0.087387,26.934,-775.728333,-775.721028,-775.720084,-775.760781,9
139424,Cc1nc2cnsc2o1,2.6363,80.44,-0.2432,-0.02617,0.21703,0.088056,26.453,-775.762527,-775.755391,-775.754446,-775.794692,9
139425,CC1Nc2c1csc2N,0.4911,93.23,-0.19582,-0.00044,0.19538,0.133937,33.337,-740.961957,-740.953184,-740.95224,-740.995462,9
139426,Cc1nc2c(s1)COC2,-1.5604,86.98,-0.22583,-0.02483,0.201,0.122296,29.679,-760.89538,-760.887026,-760.886082,-760.929934,9
139427,CC1Nc2c1csc2O,0.7017,88.73,-0.19588,-0.00049,0.19539,0.121325,32.426,-760.836248,-760.827709,-760.826765,-760.869453,9
139428,CC1Nc2c1nsc2O,-0.2258,84.2,-0.21042,-0.01738,0.19304,0.109801,31.291,-776.887254,-776.878813,-776.877869,-776.920565,9
139429,Cc1nc2cscc2[nH]1,-2.0383,91.5,-0.20232,-0.01847,0.18385,0.111712,29.472,-739.845638,-739.83798,-739.837036,-739.878033,9
139430,Cc1nc2cscc2o1,-0.9905,86.79,-0.22304,-0.03035,0.19269,0.099502,27.772,-759.717958,-759.710713,-759.709769,-759.750037,9
139431,Cc1scc2c1C(C)N2,-1.3845,95.98,-0.19816,-0.00017,0.19799,0.144733,33.651,-724.919989,-724.911023,-724.910079,-724.954072,9
139432,CC1Nc2csc(N)c21,-1.0851,92.91,-0.18291,0.01427,0.19718,0.133841,33.655,-740.964349,-740.955558,-740.954614,-740.99778,9
139433,CC1Nc2csc(O)c21,-0.2298,88.34,-0.19398,0.00216,0.19614,0.121185,32.657,-760.840419,-760.831704,-760.83076,-760.874022,9
139434,Cc1nc2csnc2[nH]1,2.6125,86.9,-0.22824,-0.03661,0.19163,0.1004,27.973,-755.900959,-755.893625,-755.892681,-755.933095,9
139435,Cc1nc2csnc2o1,-1.5284,82.23,-0.24502,-0.04888,0.19614,0.087993,26.461,-775.771355,-775.764343,-775.763399,-775.803268,9
139436,Cc1nc2c(s1)CCN2,-0.7584,91.5,-0.18559,-0.01324,0.17235,0.135486,30.586,-741.024692,-741.016427,-741.015483,-741.058552,9
139437,C[C]1[N][C]2[N]CCN2S1,-1.5402,88.92,-0.20585,-0.04116,0.16469,0.122994,29.515,-757.06108,-757.053099,-757.052155,-757.094275,9
139438,Cc1nc2ncoc2s1,-0.9796,80.83,-0.23065,-0.02598,0.20467,0.087924,26.675,-775.763419,-775.756097,-775.755152,-775.796179,9
139439,Cc1nc2ncsc2o1,0.462,81.13,-0.23073,-0.02729,0.20344,0.087933,26.619,-775.766565,-775.759371,-775.758426,-775.798834,9
139440,CC1(N)C2NC(=S)NC21,6.7455,91.09,-0.19545,0.00918,0.20463,0.146885,34.294,-758.251448,-758.242562,-758.241617,-758.284889,9
139441,Cc1nc2[nH]ccc2s1,-0.9091,90.99,-0.19907,-0.01132,0.18775,0.112102,29.295,-739.849506,-739.841737,-739.840793,-739.882591,9
139442,Cc1nc2[nH]cnc2s1,-0.099,85.85,-0.21399,-0.02178,0.19221,0.100707,27.857,-755.903765,-755.89625,-755.895306,-755.936769,9
139443,Cc1nc2nscc2o1,-1.8211,82.34,-0.24704,-0.05041,0.19663,0.087898,26.511,-775.768138,-775.761104,-775.76016,-775.800118,9
139444,Cc1snc2c1C(C)N2,-2.052,91.46,-0.21482,-0.01723,0.19759,0.133133,32.581,-740.976291,-740.967426,-740.966481,-741.010877,9
139445,CC1Nc2nsc(N)c21,-1.5814,88.42,-0.20795,0.00049,0.20844,0.122574,32.472,-757.023711,-757.015224,-757.01428,-757.056781,9
139446,CC1Nc2nsc(O)c21,-0.9914,83.85,-0.21752,-0.01418,0.20334,0.110131,31.219,-776.898178,-776.889898,-776.888954,-776.931162,9
139447,Cc1nc2occc2s1,0.0767,86.28,-0.21486,-0.02735,0.18751,0.099545,27.738,-759.714817,-759.707281,-759.706337,-759.749254,9
139448,Cc1nc2c(s1)CCO2,-0.5158,86.85,-0.19886,-0.01974,0.17912,0.122436,25.731,-760.900911,-760.89424,-760.893296,-760.932525,9
139449,Cc1nc2ocnc2s1,-1.123,81.28,-0.23116,-0.03949,0.19167,0.088032,26.489,-775.769133,-775.761784,-775.76084,-775.803945,9
139450,Cc1nc2oncc2s1,3.1543,81.51,-0.24575,-0.05223,0.19352,0.087564,24.692,-775.735159,-775.728707,-775.727763,-775.766451,9
139451,Cc1nc2sccc2o1,0.4688,85.87,-0.21719,-0.02173,0.19546,0.0997,27.624,-759.71838,-759.711073,-759.710128,-759.750611,9
139452,Cc1nc2sccc2s1,0.3984,101.64,-0.22167,-0.03447,0.1872,0.096439,29.584,-1082.703927,-1082.696007,-1082.695063,-1082.737429,9
139453,Cc1nc2sccn2n1,2.0576,84.84,-0.23753,-0.02242,0.21511,0.100148,25.355,-755.886124,-755.879612,-755.878668,-755.91742,9
139454,Cc1nc2scnc2[nH]1,1.8087,86.04,-0.21462,-0.02376,0.19086,0.10073,27.799,-755.904837,-755.897439,-755.896495,-755.937268,9
139455,Cc1nc2scnc2o1,-0.6214,81.62,-0.23118,-0.03985,0.19133,0.088187,26.408,-775.772453,-775.765355,-775.764411,-775.804548,9
139456,Cc1nc2sncc2[nH]1,4.1866,85.29,-0.23025,-0.0268,0.20345,0.100678,27.763,-755.897557,-755.890132,-755.889188,-755.930118,9
139457,Cc1nc2sncc2o1,-3.0113,80.96,-0.24718,-0.04361,0.20357,0.088175,26.339,-775.765424,-775.75833,-775.757386,-775.79755,9
139458,CC1(N)CC1NC(N)=S,1.2334,92.9,-0.20277,0.00153,0.2043,0.167434,37.62,-759.445385,-759.435246,-759.434301,-759.481021,9
139459,CC1NCC1NC(N)=S,-2.5555,94.05,-0.20065,0.00171,0.20236,0.169551,36.699,-759.441816,-759.431876,-759.430932,-759.477755,9
139460,CC1C(=O)CN1C(N)=S,2.0895,89.47,-0.20695,-0.04711,0.15984,0.13159,32.934,-778.14531,-778.136152,-778.135208,-778.179956,9
139461,CC1NCC1S(C)(=O)=O,-0.6887,81.54,-0.23162,0.05293,0.28455,0.165698,36.743,-800.339031,-800.329033,-800.328089,-800.374361,9
139462,CC1(N)CC1S(N)(=O)=O,-2.3665,78.3,-0.2363,0.05063,0.28693,0.153726,38.564,-816.397616,-816.387358,-816.386414,-816.43281,9
139463,CC1NCC1S(N)(=O)=O,0.406,77.24,-0.23166,0.05479,0.28645,0.155166,36.164,-816.39798,-816.388189,-816.387245,-816.433047,9
139464,CC1(N)CC1S(=O)(=O)O,-3.1376,74.95,-0.2509,0.04906,0.29996,0.141183,37.492,-836.289395,-836.27931,-836.278366,-836.324359,9
139465,CC1NCC1S(=O)(=O)O,-2.3856,73.41,-0.24054,0.03537,0.27591,0.142813,35.023,-836.281781,-836.272287,-836.271342,-836.316429,9
139466,CC1NCc2ccsc21,-0.2778,92.13,-0.21866,-0.00527,0.21339,0.147508,31.098,-724.9575,-724.949483,-724.948538,-724.990428,9
139467,Cc1ncc2ccsn12,2.6941,89.98,-0.19406,-0.02453,0.16953,0.111487,28.629,-739.826597,-739.819072,-739.818128,-739.858933,9
139468,CC1NCc2cnsc21,2.1566,87.26,-0.23497,-0.02616,0.20881,0.136064,29.85,-741.007334,-740.999519,-740.998574,-741.040143,9
139469,Cc1ncc2cnsn12,0.2301,85.65,-0.21259,-0.04398,0.16861,0.099939,27.393,-755.877703,-755.870344,-755.8694,-755.910036,9
139470,CC1(N)Cc2cscc21,-1.2631,94.33,-0.22913,-0.01039,0.21874,0.145343,33.516,-724.924247,-724.915786,-724.914841,-724.957216,9
139471,CC1c2cscc2N1C,2.1004,95.78,-0.19123,0.00059,0.19182,0.144861,33.074,-724.908885,-724.90021,-724.899265,-724.942274,9
139472,CC1NCc2cscc21,-0.3098,92.54,-0.229,-0.0083,0.2207,0.147451,31.14,-724.959245,-724.951314,-724.950369,-724.991977,9
139473,CC1(N)Cc2csnc21,-1.8439,89.94,-0.2425,-0.0299,0.2126,0.13362,32.458,-740.973318,-740.964929,-740.963985,-741.006326,9
139474,CC1c2nscc2N1C,2.8988,91.67,-0.20411,-0.02199,0.18212,0.133076,32.07,-740.957558,-740.949012,-740.948068,-740.990904,9
139475,CC1NCc2csnc21,0.2593,88.35,-0.2344,-0.02927,0.20513,0.135789,30.038,-741.011597,-741.003823,-741.002879,-741.044263,9
139476,CC1NCc2ncsc21,0.5147,88.08,-0.22879,-0.02352,0.20527,0.135936,30.022,-741.012565,-741.004708,-741.003764,-741.045442,9
139477,Cc1ncc2ncsn12,-1.6694,86.56,-0.21031,-0.04166,0.16865,0.099822,27.535,-755.880912,-755.873564,-755.87262,-755.913158,9
139478,CC1NCc2nnsc21,3.2435,84.4,-0.24258,-0.0537,0.18888,0.123474,29.479,-757.036851,-757.029026,-757.028082,-757.06967,9
139479,CC1(N)Cc2nscc21,-3.1634,89.87,-0.24455,-0.0295,0.21505,0.133498,32.483,-740.972913,-740.964538,-740.963594,-741.005905,9
139480,CC1c2csnc2N1C,-2.8684,91.72,-0.20446,-0.01562,0.18884,0.13328,31.99,-740.965092,-740.95645,-740.955505,-740.998701,9
139481,CC1NCc2nscc21,-1.5669,88.24,-0.23523,-0.02918,0.20605,0.135729,30.057,-741.011308,-741.003539,-741.002594,-741.043975,9
139482,CC1(N)Cc2nsnc21,-2.8068,85.79,-0.25004,-0.0569,0.19314,0.121798,31.555,-757.023976,-757.015792,-757.014848,-757.056774,9
139483,CC1c2nsnc2N1C,-4.0517,87.8,-0.21566,-0.04041,0.17525,0.121449,31.139,-757.012985,-757.004455,-757.003511,-757.046518,9
139484,CC1NCc2nsnc21,1.728,84.06,-0.24273,-0.05293,0.1898,0.124031,29.04,-757.064244,-757.056615,-757.055671,-757.09686,9
139485,CC1NCc2sccc21,-0.2202,92.26,-0.2187,-0.00581,0.21289,0.147425,31.144,-724.957357,-724.949308,-724.948364,-724.990345,9
139486,Cc1ncc2sccn12,1.1948,89.14,-0.19473,-0.01322,0.18151,0.111907,28.555,-739.836422,-739.828933,-739.827989,-739.868736,9
139487,CC1NCc2scnc21,-0.2868,88.36,-0.22841,-0.02395,0.20446,0.135893,30.06,-741.012831,-741.004933,-741.003989,-741.045784,9
139488,Cc1ncc2scnn12,2.1468,85.33,-0.20996,-0.03661,0.17335,0.100175,27.425,-755.872074,-755.864727,-755.863783,-755.904436,9
139489,CC1NCc2sncc21,2.1683,87.42,-0.23508,-0.02661,0.20847,0.135962,29.901,-741.007296,-740.999452,-740.998508,-741.040159,9
139490,Cc1ncc2sncn12,0.7538,84.67,-0.20861,-0.03504,0.17357,0.100286,27.385,-755.886691,-755.879382,-755.878437,-755.9189,9
139491,CC1NCc2snnc21,1.8237,84.74,-0.24207,-0.05407,0.188,0.123402,29.522,-757.0372,-757.029336,-757.028392,-757.070081,9
139492,C=CCc1cnc(C)s1,0.5721,97.12,-0.23096,-0.01954,0.21142,0.143728,33.886,-724.963593,-724.954015,-724.953071,-724.999929,9
139493,C#CCc1cnc(C)s1,-0.3788,92.17,-0.23664,-0.02248,0.21416,0.119835,33.167,-723.731811,-723.722535,-723.721591,-723.767299,9
139494,C=Cc1sc(C)nc1C,-0.1309,103.0,-0.21352,-0.04055,0.17297,0.14292,35.109,-724.978662,-724.96873,-724.967786,-725.014572,9
139495,C=Cc1nc(C)sc1C,-0.4494,102.34,-0.21098,-0.02462,0.18636,0.143207,34.992,-724.977732,-724.967879,-724.966934,-725.013424,9
139496,C#Cc1nc(C)sc1C,0.4797,98.04,-0.22151,-0.03114,0.19037,0.119025,34.386,-723.744867,-723.735255,-723.73431,-723.779872,9
139497,C=CCc1csc(C)n1,-0.6064,96.83,-0.23134,-0.01864,0.2127,0.14361,33.959,-724.966631,-724.957125,-724.956181,-725.002729,9
139498,C#CCc1csc(C)n1,-0.9531,92.12,-0.23691,-0.0221,0.21481,0.119572,33.338,-723.734116,-723.724814,-723.72387,-723.769896,9
139499,Cc1nccc(Cl)c1C,0.0274,90.67,-0.2539,-0.02673,0.22717,0.134161,31.892,-786.408606,-786.399917,-786.398973,-786.442675,9
139500,Cc1nccc(Cl)c1N,0.1688,88.56,-0.20895,-0.01692,0.19203,0.122603,30.528,-802.461762,-802.45373,-802.452786,-802.494579,9
139501,Cc1ncc(CC#N)s1,-2.1236,87.18,-0.25193,-0.03755,0.21438,0.109582,31.064,-739.83857,-739.829675,-739.828731,-739.873849,9
139502,Cc1ncc(CCN)s1,0.8944,94.61,-0.22751,-0.01645,0.21106,0.156635,35.235,-742.220291,-742.210323,-742.209379,-742.256703,9
139503,Cc1nc(C)c(CN)s1,-0.7564,95.13,-0.21935,-0.01328,0.20607,0.155778,36.378,-742.225486,-742.215164,-742.214219,-742.261713,9
139504,C=Cc1nc(C)sc1N,-0.2759,100.77,-0.1803,-0.0048,0.1755,0.130858,34.247,-741.021331,-741.011659,-741.010714,-741.056851,9
139505,C#Cc1nc(C)sc1N,-0.048,95.93,-0.19794,-0.01746,0.18048,0.108146,34.373,-739.791871,-739.782514,-739.781569,-739.826114,9
139506,C=CCc1nsc(C)n1,-1.3396,92.08,-0.25692,-0.03719,0.21973,0.131923,30.807,-741.023663,-741.01516,-741.014216,-741.058358,9
139507,C#CCc1nsc(C)n1,1.6064,87.37,-0.26126,-0.04111,0.22015,0.107912,30.159,-739.790699,-739.782423,-739.781479,-739.824938,9
139508,Cc1ncc(CC=O)s1,-1.4417,88.26,-0.24037,-0.03738,0.20299,0.119672,32.036,-760.912042,-760.902744,-760.9018,-760.948224,9
139509,Cc1ncc(CCO)s1,-0.1027,90.79,-0.23178,-0.02081,0.21097,0.143981,34.474,-762.099569,-762.089766,-762.088821,-762.135778,9
139510,Cc1nc(C)c(C=O)s1,3.1221,91.6,-0.24805,-0.06962,0.17843,0.119401,32.904,-760.926883,-760.917315,-760.916371,-760.962916,9
139511,Cc1nc(C)c(CO)s1,0.9591,91.13,-0.2269,-0.02161,0.20529,0.143206,35.571,-762.105446,-762.095313,-762.094369,-762.141477,9
139512,C=Cc1nc(C)sc1O,-1.9333,95.36,-0.19925,-0.0165,0.18275,0.119324,32.087,-760.897721,-760.888845,-760.887901,-760.931886,9
139513,C#Cc1nc(C)sc1O,1.8293,91.33,-0.209,-0.02278,0.18622,0.095236,33.502,-759.662096,-759.652648,-759.651704,-759.696856,9
139514,Cc1ncc(Cl)cc1Cl,-0.5224,93.67,-0.25573,-0.0447,0.21103,0.096903,29.846,-1206.721671,-1206.713445,-1206.712501,-1206.755603,9
139515,Cc1ncc(Cl)cc1N,-2.8514,90.28,-0.20985,-0.01826,0.19159,0.122337,30.753,-802.460442,-802.452297,-802.451353,-802.493453,9
139516,Cc1ncc(Cl)cc1O,2.5724,85.25,-0.23595,-0.02978,0.20617,0.11073,30.656,-822.338099,-822.329887,-822.328943,-822.371252,9
139517,Cc1ncc(Cl)c(C)n1,-0.1912,87.39,-0.25071,-0.04253,0.20818,0.121802,31.228,-802.465184,-802.456336,-802.455392,-802.500512,9
139518,Cc1ncc(Cl)c(N)n1,-0.983,84.68,-0.23405,-0.02714,0.20691,0.110794,29.457,-818.528282,-818.520099,-818.519155,-818.562498,9
139519,Cc1nccc(N)c1Cl,0.1232,87.69,-0.22294,-0.00676,0.21618,0.122649,30.505,-802.466115,-802.45801,-802.4570650000001,-802.499077,9
139520,Cc1nc(CC#N)cs1,-3.3504,86.95,-0.25191,-0.03538,0.21653,0.109366,31.182,-739.84233,-739.833429,-739.832485,-739.877907,9
139521,Cc1nc(CCN)cs1,0.2318,94.13,-0.22869,-0.01617,0.21252,0.156412,35.359,-742.222411,-742.212447,-742.211503,-742.258938,9
139522,Cc1ncc(C=NN)s1,-1.1028,101.94,-0.20514,-0.0434,0.16174,0.121039,32.876,-757.054945,-757.045679,-757.044735,-757.09023,9
139523,Cc1nc(CC#N)ns1,4.0268,82.16,-0.28136,-0.05356,0.2278,0.097711,29.992,-755.898092,-755.889313,-755.888369,-755.934289,9
139524,Cc1nc(CCN)ns1,-1.1142,89.43,-0.23497,-0.03505,0.19992,0.14483,32.164,-758.279312,-758.270374,-758.26943,-758.314402,9
139525,Cc1ncc(C=NO)s1,-0.2098,94.57,-0.22184,-0.05317,0.16867,0.108443,32.009,-776.918133,-776.908966,-776.908022,-776.953587,9
139526,Cc1nc(CC=O)cs1,-2.8978,87.7,-0.23926,-0.03481,0.20445,0.119406,32.178,-760.914606,-760.905286,-760.904342,-760.951073,9
139527,Cc1nc(CCO)cs1,-1.7992,90.01,-0.23724,-0.02503,0.21221,0.143991,34.353,-762.103796,-762.094159,-762.093215,-762.140082,9
139528,Cc1nc(CC=O)ns1,3.3919,83.0,-0.25439,-0.05072,0.20367,0.107777,30.981,-776.970877,-776.961671,-776.960727,-777.00812,9
139529,Cc1nc(CCO)ns1,2.6196,85.73,-0.25303,-0.04576,0.20727,0.132893,32.604,-778.163581,-778.154407,-778.153463,-778.199272,9
139530,C#Cc1sc(C)nc1C,-0.2723,99.7,-0.22172,-0.04001,0.18171,0.11892,34.426,-723.748725,-723.739037,-723.738093,-723.784323,9
139531,Cc1nc(C)c(C#N)s1,4.0534,92.25,-0.2522,-0.06181,0.19039,0.108708,30.151,-739.852805,-739.844404,-739.84346,-739.886413,9
139532,CC1N(C)C(C)S1(=O)=O,4.5745,82.45,-0.22976,0.04422,0.27398,0.164474,37.734,-800.34476,-800.334337,-800.333393,-800.380855,9
139533,CC1N(C)CCS1(=O)=O,4.511,82.64,-0.24199,0.05269,0.29468,0.166439,35.873,-800.365368,-800.355794,-800.35485,-800.400099,9
139534,C=CC1NC(C)S1(=O)=O,-0.533,84.83,-0.26182,-0.02061,0.24121,0.141956,35.28,-799.141142,-799.131449,-799.130504,-799.176353,9
139535,CC1NC(C)(C)S1(=O)=O,1.006,82.56,-0.25731,0.04677,0.30408,0.164703,38.39,-800.362072,-800.351699,-800.350755,-800.397012,9
139536,C#CC1NC(C)S1(=O)=O,1.4468,79.64,-0.26577,-0.01037,0.2554,0.118253,34.525,-797.90492,-797.895505,-797.894561,-797.939326,9
139537,CC1NCC=CS1(=O)=O,-4.2945,80.86,-0.23725,-0.02639,0.21086,0.14425,33.793,-799.163677,-799.154818,-799.153874,-799.197155,9
139538,C=C1CNC(C)S1(=O)=O,0.3432,82.09,-0.24293,-0.03172,0.21121,0.143599,34.385,-799.158948,-799.149753,-799.148809,-799.193225,9
139539,CC1NCCCS1(=O)=O,3.9848,81.04,-0.23059,0.05897,0.28956,0.16835,35.234,-800.375063,-800.366,-800.365056,-800.408515,9
139540,C=Cc1nc(C)c(C)s1,1.1196,104.5,-0.21356,-0.04438,0.16918,0.143193,34.942,-724.976735,-724.96689,-724.965945,-725.012405,9
139541,C=Cc1nc(C)c(N)s1,2.1412,103.54,-0.19057,-0.03641,0.15416,0.132171,34.908,-741.020966,-741.011338,-741.010394,-741.055825,9
139542,C=Cc1nc(C)c(O)s1,0.6301,97.39,-0.20609,-0.04386,0.16223,0.119549,33.943,-760.896355,-760.886858,-760.885914,-760.931096,9
139543,Cc1nccn1C(N)=S,0.5142,90.99,-0.22762,-0.05662,0.171,0.123522,31.619,-757.097456,-757.089015,-757.088071,-757.131073,9
139544,C[C]1[N]CCN1C(N)=S,-1.8984,95.02,-0.2088,-0.03045,0.17835,0.14702,33.593,-758.28324,-758.274189,-758.273245,-758.317713,9
139545,Cc1ncc(N)cc1Cl,-3.2137,90.15,-0.20714,-0.02001,0.18713,0.12217,30.885,-802.45965,-802.451396,-802.450452,-802.492842,9
139546,Cc1nc(C#N)c(C)s1,-3.8784,91.13,-0.25217,-0.05184,0.20033,0.108861,32.154,-739.850089,-739.840892,-739.839947,-739.884841,9
139547,Cc1nc(CN)c(C)s1,0.8693,95.14,-0.22445,-0.01356,0.21089,0.155678,36.436,-742.223369,-742.213028,-742.212084,-742.259719,9
139548,Cc1ncc(NC=N)s1,1.1429,93.5,-0.20408,-0.01833,0.18575,0.121904,32.549,-757.079731,-757.070658,-757.069713,-757.114455,9
139549,Cc1nc(C#N)c(N)s1,3.2523,89.1,-0.21585,-0.02846,0.18739,0.097126,30.966,-755.898229,-755.889545,-755.888601,-755.932083,9
139550,Cc1nc(CN)c(N)s1,1.0548,92.55,-0.19868,-0.00386,0.19482,0.144642,36.312,-758.26753,-758.257381,-758.256437,-758.303376,9
139551,Cc1ncc(NC=O)s1,1.0742,87.72,-0.2175,-0.0275,0.19,0.109609,31.14,-776.983329,-776.974545,-776.973601,-777.017848,9
139552,Cc1nc(CN)c(O)s1,-0.8262,87.86,-0.21815,-0.01527,0.20288,0.132107,35.297,-778.145382,-778.135343,-778.134399,-778.181213,9
139553,CC1=NC=CNC(=S)N1,1.9523,96.71,-0.21531,-0.06131,0.154,0.124291,31.026,-757.083275,-757.074955,-757.07401,-757.116879,9
139554,C=C1N=C(C)NC(=S)N1,2.4344,99.51,-0.21737,-0.04451,0.17286,0.123334,31.853,-757.106494,-757.097945,-757.097,-757.14037,9
139555,CC1=NCCNC(=S)N1,-2.8776,96.08,-0.20964,-0.03107,0.17857,0.148077,32.71,-758.285832,-758.276984,-758.27604,-758.320204,9
139556,Cc1nc(C=NN)cs1,0.2174,99.08,-0.20376,-0.03531,0.16845,0.121016,32.894,-757.057847,-757.048696,-757.047752,-757.092835,9
139557,Cc1nc(C=NO)cs1,1.1556,93.38,-0.22181,-0.03763,0.18418,0.108375,32.073,-776.918445,-776.90947,-776.908525,-776.953219,9
139558,CC1(N)C=CNS1(=O)=O,-2.9099,76.2,-0.23247,0.00213,0.2346,0.131333,35.271,-815.219211,-815.209962,-815.209017,-815.252909,9
139559,CC1(N)CCNS1(=O)=O,-4.9555,77.03,-0.24876,0.04491,0.29367,0.155644,36.482,-816.420587,-816.41094,-816.409995,-816.454874,9
139560,C[C]1[N]C(C)S(=O)(=O)N1,-3.3876,77.14,-0.26352,-0.00581,0.25771,0.13101,34.252,-815.248632,-815.239314,-815.23837,-815.282939,9
139561,CC1N(C)C=NS1(=O)=O,7.3395,77.09,-0.25196,-0.01621,0.23575,0.131955,33.185,-815.238219,-815.229008,-815.228064,-815.272857,9
139562,CC1NC(C#N)S1(=O)=O,-1.7434,74.2,-0.29097,-0.03281,0.25816,0.107749,32.596,-814.006941,-813.997845,-813.9969,-814.041259,9
139563,CC1NCCNS1(=O)=O,4.5804,77.32,-0.24129,0.04965,0.29094,0.156949,34.603,-816.416421,-816.407573,-816.406629,-816.449535,9
139564,Cc1nc(CN)sc1C,0.4758,95.58,-0.21617,-0.0089,0.20727,0.155765,36.375,-742.227442,-742.217138,-742.216194,-742.26369,9
139565,Cc1nc(CN)sc1N,-0.1089,93.19,-0.18985,-0.00077,0.18908,0.144827,36.237,-758.27112,-758.261029,-758.260085,-758.306709,9
139566,Cc1nc(CN)sc1O,1.3179,88.53,-0.20715,-0.00808,0.19907,0.132304,35.27,-778.147415,-778.137532,-778.136587,-778.182598,9
139567,Cc1ncc(O)cc1Cl,-1.8728,84.64,-0.23481,-0.03143,0.20338,0.110752,30.611,-822.337323,-822.329145,-822.328201,-822.37044,9
139568,C=COc1cnc(C)s1,0.3295,88.17,-0.23462,-0.02296,0.21166,0.119786,32.394,-760.880875,-760.871768,-760.870823,-760.916167,9
139569,Cc1nc(C=O)c(C)s1,2.9142,90.54,-0.24484,-0.05837,0.18647,0.11931,30.939,-760.92649,-760.917811,-760.916867,-760.96054,9
139570,Cc1nc(CO)c(C)s1,-1.7977,91.12,-0.2308,-0.02297,0.20783,0.143332,35.337,-762.107158,-762.097098,-762.096154,-762.143294,9
139571,Cc1nc(C=O)c(N)s1,2.1861,89.88,-0.21457,-0.03571,0.17886,0.107545,31.836,-776.968271,-776.959317,-776.958373,-777.002405,9
139572,Cc1nc(CO)c(N)s1,-1.2722,88.61,-0.20542,-0.01352,0.1919,0.132355,35.258,-778.15102,-778.141152,-778.140208,-778.186509,9
139573,CC1(N)C=COS1(=O)=O,-4.6803,72.02,-0.24894,-0.00667,0.24227,0.118943,34.14,-835.101539,-835.092469,-835.091524,-835.135211,9
139574,CC1(N)CCOS1(=O)=O,-3.6684,73.93,-0.25754,0.04017,0.29771,0.143956,34.893,-836.314177,-836.305026,-836.304081,-836.348178,9
139575,CC1NC(C=O)S1(=O)=O,-0.311,73.87,-0.26478,-0.0579,0.20688,0.118242,33.413,-835.083111,-835.073741,-835.072797,-835.117621,9
139576,CC1NC(CO)S1(=O)=O,-0.5067,75.75,-0.26075,0.03456,0.29531,0.142006,35.81,-836.27322,-836.263247,-836.262303,-836.30915,9
139577,CC1NCC(O)S1(=O)=O,3.2987,74.65,-0.25568,0.03579,0.29147,0.143369,34.856,-836.294029,-836.284849,-836.283904,-836.328065,9
139578,CC1NCCOS1(=O)=O,-3.3222,74.18,-0.24458,0.05786,0.30244,0.144888,33.314,-836.311126,-836.302469,-836.301524,-836.344238,9
139579,Cc1nc(C=O)sc1C,-4.1758,92.97,-0.24439,-0.07799,0.1664,0.119258,30.853,-760.923829,-760.915093,-760.914149,-760.958313,9
139580,Cc1nc(CO)sc1C,-3.1076,91.03,-0.23045,-0.0225,0.20795,0.142907,35.515,-762.106965,-762.096737,-762.095793,-762.143536,9
139581,Cc1nc(C=O)sc1N,6.4561,94.15,-0.20975,-0.06056,0.14919,0.107461,31.799,-776.964642,-776.955638,-776.954693,-776.998926,9
139582,Cc1nc(CO)sc1N,3.7754,88.28,-0.20682,-0.01455,0.19227,0.131999,35.376,-778.150414,-778.140424,-778.13948,-778.186137,9
139583,Cc1nc(C2CC2)cs1,0.0718,94.94,-0.2189,-0.01784,0.20106,0.144545,32.794,-724.956953,-724.94796,-724.947016,-724.992902,9
139584,Cc1ncc(C2CC2)s1,0.8627,94.94,-0.2275,-0.01784,0.20966,0.145023,32.574,-724.955364,-724.946464,-724.94552,-724.990219,9
139585,Cc1nc(C2CN2)cs1,-0.308,91.17,-0.22347,-0.01613,0.20734,0.13358,31.702,-740.998203,-740.989475,-740.988531,-741.033018,9
139586,Cc1ncc(C2CN2)s1,1.2088,91.39,-0.23333,-0.02105,0.21228,0.133698,31.603,-740.99323,-740.98441,-740.983465,-741.028536,9
139587,Cc1nc(C2CO2)cs1,-1.1145,87.2,-0.23263,-0.02417,0.20846,0.120696,30.941,-760.879183,-760.870546,-760.869602,-760.91393,9
139588,Cc1ncc(C2CO2)s1,-0.2604,87.05,-0.23759,-0.02485,0.21274,0.120742,28.844,-760.87356,-760.865692,-760.864748,-760.907078,9
139589,Cc1nc(C(=N)N)cs1,-1.1405,89.92,-0.21928,-0.03061,0.18867,0.121072,31.592,-757.09976,-757.091091,-757.090146,-757.134233,9
139590,Cc1ncc(C(=N)N)s1,-0.2949,91.25,-0.22971,-0.0428,0.18691,0.12181,33.007,-757.091629,-757.082523,-757.081579,-757.126597,9
139591,Cc1nc(C(N)=O)cs1,-2.818,84.65,-0.24687,-0.03877,0.2081,0.109472,32.29,-777.004979,-776.995922,-776.994977,-777.039856,9
139592,Cc1ncc(C(N)=O)s1,0.238,84.93,-0.24916,-0.05089,0.19827,0.108791,30.621,-776.998462,-776.989719,-776.988775,-777.033676,9
139593,Cc1nc(N2CC2)cs1,-0.6935,91.76,-0.22546,-0.01883,0.20663,0.13291,31.724,-740.993138,-740.984413,-740.983469,-741.028309,9
139594,Cc1ncc(N2CC2)s1,1.0679,93.09,-0.22612,-0.01976,0.20636,0.132785,31.887,-740.986148,-740.977347,-740.976402,-741.021327,9
139595,Cc1nc([N+](=O)[O-])cs1,4.9921,79.9,-0.27309,-0.08533,0.18776,0.085125,28.66,-812.815595,-812.807396,-812.806452,-812.84994,9
139596,Cc1ncc([N+](=O)[O-])s1,4.2276,80.93,-0.27527,-0.09995,0.17532,0.085245,28.532,-812.813182,-812.804888,-812.803944,-812.848155,9
139597,C=C1NC(=S)N(C)C1C,4.4,101.79,-0.20857,-0.01608,0.19249,0.157074,35.354,-742.230073,-742.220404,-742.21946,-742.265218,9
139598,CC1[C]([NH])NC(=S)N1C,2.4198,95.7,-0.21664,-0.02765,0.18899,0.146267,33.959,-758.296521,-758.287086,-758.286142,-758.331501,9
139599,CC1C(=O)NC(=S)N1C,2.0307,90.09,-0.22207,-0.0392,0.18287,0.134088,32.889,-778.198511,-778.189233,-778.188289,-778.233447,9
139600,C=C1NC=CS(=O)(=O)N1,4.5793,79.41,-0.2126,-0.02447,0.18813,0.109264,32.02,-814.021535,-814.013295,-814.012351,-814.054473,9
139601,C=C1[N][C](C)NS1(=O)=O,3.7353,80.33,-0.24701,-0.05367,0.19334,0.107534,32.419,-814.037907,-814.029113,-814.028169,-814.071683,9
139602,CC1=NCCS(=O)(=O)N1,-2.4375,76.43,-0.25946,0.00497,0.26443,0.132253,33.194,-815.244043,-815.23522,-815.234276,-815.277681,9
139603,Cc1ncn2ccsc12,3.1225,88.75,-0.19426,-0.01274,0.18152,0.111675,28.657,-739.834399,-739.826686,-739.825741,-739.868342,9
139604,Cc1ncn2cnsc12,0.671,84.38,-0.20816,-0.03523,0.17293,0.10007,27.507,-755.884326,-755.876841,-755.875897,-755.917347,9
139605,Cc1ncn2ncsc12,2.229,84.92,-0.21049,-0.03696,0.17353,0.100003,27.483,-755.869396,-755.861915,-755.860971,-755.902627,9
139606,Cc1ncn2sccc12,-2.3201,90.94,-0.19364,-0.02604,0.1676,0.111348,28.758,-739.823277,-739.815612,-739.814668,-739.856178,9
139607,Cc1ncn2scnc12,-2.8688,87.72,-0.2097,-0.04153,0.16817,0.0998,27.634,-755.878306,-755.870878,-755.869934,-755.910801,9
139608,Cc1ncn2sncc12,0.197,86.53,-0.21217,-0.04365,0.16852,0.099838,27.487,-755.874783,-755.867294,-755.866349,-755.907771,9
139609,CC1(N)CN(C(N)=S)C1,3.9194,95.78,-0.19563,0.00727,0.2029,0.168598,37.783,-759.449076,-759.438831,-759.437887,-759.485152,9
139610,Cc1ncnc(C)c1Cl,0.0004,85.9,-0.2532,-0.03907,0.21413,0.122292,31.002,-802.46436,-802.455796,-802.454852,-802.49807,9
139611,Cc1nc(N)ccc1Cl,3.0339,89.79,-0.20458,-0.01599,0.18859,0.122418,30.673,-802.46992,-802.46174,-802.460795,-802.503106,9
139612,C=Cc1sc(C)nc1N,0.2202,99.73,-0.19107,-0.03137,0.1597,0.132947,34.35,-741.029223,-741.019871,-741.018927,-741.063945,9
139613,CC1=NC([NH])=C(Cl)CO1,3.7104,80.93,-0.24044,-0.03598,0.20446,0.09884,27.309,-838.362193,-838.354814,-838.35387,-838.394889,9
139614,Cc1nc(N)c(CN)s1,1.2956,92.11,-0.19211,-0.00825,0.18386,0.145164,35.988,-758.276844,-758.26674,-758.265796,-758.313142,9
139615,Cc1nc(N)c(C=O)s1,2.8509,88.94,-0.20976,-0.05435,0.15541,0.108687,28.612,-776.990867,-776.98324,-776.982295,-777.023225,9
139616,Cc1nc(N)c(CO)s1,-0.7222,88.02,-0.201,-0.01902,0.18198,0.132444,35.238,-778.156572,-778.14656,-778.145616,-778.193331,9
139617,Cc1ncnc(N)c1Cl,1.1285,83.2,-0.23456,-0.02533,0.20923,0.111228,29.258,-818.527356,-818.519399,-818.518454,-818.560387,9
139618,Cc1nc(NC=N)cs1,-2.3439,94.46,-0.20243,-0.02419,0.17824,0.121639,30.521,-757.09038,-757.082074,-757.08113,-757.124217,9
139619,Cc1nc(NC=O)cs1,-1.3514,87.63,-0.21828,-0.02727,0.19101,0.109055,29.401,-776.981539,-776.973384,-776.97244,-777.016312,9
139620,C#Cc1sc(C)nc1N,0.1746,96.99,-0.18792,-0.02907,0.15885,0.107303,31.166,-739.801587,-739.793247,-739.792303,-739.834739,9
139621,Cc1nc(N)c(C#N)s1,3.8614,89.37,-0.21476,-0.04894,0.16582,0.097443,28.567,-755.907763,-755.899943,-755.898999,-755.940669,9
139622,C=C1N=CNCS1(=O)=O,4.4129,79.32,-0.23495,-0.04099,0.19396,0.109207,31.286,-814.02092,-814.012592,-814.011648,-814.053883,9
139623,C=C1N[C]([NH])CS1(=O)=O,-2.6686,80.06,-0.24274,-0.02565,0.21709,0.10832,29.975,-814.027719,-814.020068,-814.019124,-814.060074,9
139624,CC1=NC(N)=CS1(=O)=O,4.9571,77.85,-0.22737,-0.0707,0.15667,0.106726,30.1,-814.03161,-814.023529,-814.022585,-814.064596,9
139625,CC1N=C(N)CS1(=O)=O,-4.7592,78.23,-0.25269,-0.00065,0.25204,0.131837,34.454,-815.247715,-815.238604,-815.237659,-815.281697,9
139626,CC1[N][CH]N(C)S1(=O)=O,-1.18,76.87,-0.25265,-0.00668,0.24597,0.131326,33.623,-815.233156,-815.223712,-815.222768,-815.26801,9
139627,CC1N=CNCS1(=O)=O,-4.359,76.89,-0.23968,0.0045,0.24418,0.132112,33.556,-815.227911,-815.218762,-815.217818,-815.261951,9
139628,CC1(N)CNC(=S)NC1,6.3619,94.03,-0.19534,0.01096,0.2063,0.171266,36.154,-759.476269,-759.466804,-759.46586,-759.510559,9
139629,Cc1nc(N)ncc1Cl,1.7689,84.89,-0.22109,-0.03305,0.18804,0.111036,29.389,-818.528573,-818.520586,-818.519642,-818.5617,9
139630,C=CN1[SH]=C(C)N=C1[NH],0.2385,94.18,-0.20972,-0.04612,0.1636,0.119657,31.187,-757.050845,-757.042322,-757.041378,-757.084922,9
139631,CC1=C(Cl)COC([NH])=N1,-2.6991,82.17,-0.23602,-0.07252,0.1635,0.098364,29.575,-838.357516,-838.349412,-838.348468,-838.391133,9
139632,C=C1N=CNOS1(=O)=O,3.0371,72.25,-0.25516,-0.05878,0.19638,0.084692,29.552,-849.905189,-849.897422,-849.896478,-849.937479,9
139633,C=C1N[C]([NH])OS1(=O)=O,-1.0099,72.71,-0.25324,-0.03772,0.21552,0.084753,30.274,-849.972716,-849.964494,-849.96355,-850.006984,9
139635,CC1(N)C=NOS1(=O)=O,-5.7153,68.59,-0.26852,-0.0473,0.22122,0.106636,33.329,-851.113913,-851.105001,-851.104057,-851.147325,9
139636,CC1(N)CN(O)S1(=O)=O,3.5852,73.27,-0.25262,0.0139,0.26652,0.130041,36.035,-852.293063,-852.28348,-852.282535,-852.327125,9
139637,CC1[N][CH]N(O)S1(=O)=O,-1.2162,70.05,-0.2739,-0.03644,0.23746,0.107227,32.268,-851.104964,-851.096235,-851.095291,-851.138484,9
139638,CC1N=CNOS1(=O)=O,-2.2979,69.85,-0.2637,-0.01965,0.24405,0.107928,31.512,-851.114243,-851.105862,-851.104918,-851.147201,9
139639,CC1N[C]([NH])OS1(=O)=O,0.0828,70.32,-0.26304,0.02368,0.28672,0.108408,31.939,-851.181891,-851.173288,-851.172344,-851.215528,9
139640,Cc1nc(C2CC2)ns1,1.1436,90.66,-0.24256,-0.03558,0.20698,0.133203,29.479,-741.016898,-741.009029,-741.008084,-741.05046,9
139641,Cc1nc(C2CN2)ns1,-0.3048,87.07,-0.24592,-0.03589,0.21003,0.121945,28.556,-757.053403,-757.045709,-757.044765,-757.086603,9
139642,Cc1nc(C2CO2)ns1,-2.4035,82.88,-0.25734,-0.04764,0.2097,0.109034,27.747,-776.932712,-776.92507,-776.924126,-776.966247,9
139643,Cc1nc(N2CC2)ns1,1.2197,86.85,-0.25301,-0.03684,0.21617,0.121213,28.541,-757.048074,-757.040364,-757.03942,-757.081995,9
139644,Cc1nc([N+](=O)[O-])ns1,-5.9375,74.47,-0.29079,-0.09864,0.19215,0.073132,25.611,-828.861608,-828.854314,-828.85337,-828.89529,9
139645,C=Cc1sc(N)nc1C,1.2415,99.81,-0.19362,-0.0244,0.16922,0.132771,34.743,-741.027688,-741.018349,-741.017405,-741.061978,9
139646,C#Cc1sc(N)nc1C,-2.2334,97.28,-0.19489,-0.0177,0.17719,0.107599,33.108,-739.801751,-739.792753,-739.791809,-739.835575,9
139647,CC1N(C(N)=S)C1(C)C,3.8955,99.02,-0.19874,-0.00864,0.1901,0.177902,40.032,-743.395635,-743.384733,-743.383789,-743.431514,9
139648,Cc1nc(N)sc1C#N,6.016,89.98,-0.22145,-0.03886,0.18259,0.09759,30.654,-755.907474,-755.898939,-755.897995,-755.941091,9
139649,Cc1nc(N)sc1CN,0.7217,92.72,-0.19572,0.00729,0.20301,0.145324,36.119,-758.278631,-758.268762,-758.267818,-758.313755,9
139650,Cc1nc(N)sc1C=O,3.9208,90.27,-0.22183,-0.05216,0.16967,0.109034,32.812,-776.984014,-776.974926,-776.973981,-777.018139,9
139651,Cc1nc(N)sc1CO,-1.4272,88.6,-0.20533,-0.00346,0.20187,0.132666,35.356,-778.158445,-778.148708,-778.147764,-778.193615,9
139652,C=CN1SC([NH])=NC1C,-4.1205,96.77,-0.21197,-0.04098,0.17099,0.120665,30.871,-757.04871,-757.040593,-757.039649,-757.081747,9
139653,CC1(N)CNS(=O)(=O)C1,5.9135,76.78,-0.26302,0.04072,0.30374,0.156062,35.768,-816.422717,-816.413504,-816.412559,-816.45679,9
139654,C=C1N[C]([NH])S(=O)(=O)O1,-3.0552,73.83,-0.24518,-0.04117,0.20401,0.084499,30.45,-849.963002,-849.954711,-849.953767,-849.997431,9
139655,C[C]1N=C([NH])S(=O)(=O)O1,-2.8779,71.23,-0.28571,-0.08299,0.20272,0.083809,30.163,-849.978278,-849.969769,-849.968825,-850.012184,9
139656,Cc1nc(O)ccc1Cl,0.6216,84.29,-0.23039,-0.02903,0.20136,0.111269,30.18,-822.351738,-822.343692,-822.342748,-822.38482,9
139657,C=Cc1sc(C)nc1O,1.511,95.62,-0.19954,-0.03578,0.16376,0.120274,31.298,-760.908803,-760.900438,-760.899494,-760.942082,9
139658,C=COc1csc(C)n1,-1.5149,93.3,-0.20764,-0.02557,0.18207,0.119343,30.679,-760.892838,-760.884366,-760.883422,-760.927552,9
139659,Cc1nc(=O)c(Cl)c[nH]1,4.7644,80.26,-0.23928,-0.03596,0.20332,0.099308,27.578,-838.39229,-838.384842,-838.383898,-838.425017,9
139660,Cc1nc(O)c(CN)s1,0.108,87.84,-0.20523,-0.01521,0.19002,0.132797,32.719,-778.15814,-778.149227,-778.148283,-778.192436,9
139661,C=COc1nsc(C)n1,1.3292,85.05,-0.23015,-0.04185,0.1883,0.108404,31.085,-776.945727,-776.936824,-776.93588,-776.981398,9
139662,C#Cc1sc(C)nc1O,1.8801,92.64,-0.2089,-0.04026,0.16864,0.096001,30.801,-759.677866,-759.66964,-759.668696,-759.710914,9
139663,C=C1NC(=O)CS1(=O)=O,-1.2987,74.42,-0.25989,-0.03707,0.22282,0.09635,28.797,-833.931706,-833.924299,-833.923355,-833.963816,9
139664,CC1NC(=O)CS1(=O)=O,-0.2781,72.72,-0.27061,-0.00321,0.2674,0.119834,32.741,-835.142942,-835.134102,-835.133158,-835.176971,9
139665,Cc1nc(=O)[nH]cc1Cl,-3.0231,80.28,-0.2375,-0.06387,0.17363,0.099584,29.227,-838.399982,-838.39201,-838.391066,-838.433212,9
139666,C=Cn1sc(C)nc1=O,-2.7251,87.86,-0.22394,-0.05143,0.17251,0.108122,29.784,-776.957225,-776.949035,-776.948091,-776.990698,9
139667,C=C1NC(=O)NS1(=O)=O,-0.773,70.1,-0.26101,-0.03915,0.22186,0.084625,28.86,-849.995048,-849.987398,-849.986453,-850.027545,9
139668,CC1=NC(=O)NS1(=O)=O,-1.4693,68.23,-0.28959,-0.09514,0.19445,0.083778,28.633,-849.993737,-849.985887,-849.984943,-850.026473,9
139669,CC1(N)CONS1(=O)=O,-2.7543,72.24,-0.24634,0.01756,0.2639,0.131152,34.968,-852.297324,-852.288096,-852.287152,-852.331297,9
139670,CC1NC(=O)NS1(=O)=O,0.1812,68.51,-0.28257,0.01982,0.30239,0.108454,32.352,-851.205526,-851.196609,-851.195665,-851.239979,9
139671,C=Cc1sc(=O)[nH]c1C,3.5993,92.99,-0.20662,-0.02918,0.17744,0.12088,33.116,-760.922275,-760.913284,-760.91234,-760.956297,9
139672,C#Cc1sc(=O)[nH]c1C,2.7836,91.15,-0.21192,-0.02728,0.18464,0.096754,32.553,-759.695418,-759.68657,-759.685626,-759.729151,9
139673,C[C]1NC(=O)[SH]=C1CN,3.8664,88.09,-0.20422,0.01015,0.21437,0.133396,34.589,-778.173812,-778.164282,-778.163338,-778.208688,9
139674,C=Cn1sc(=O)nc1C,5.5071,90.36,-0.23168,-0.05489,0.17679,0.108586,31.916,-776.962576,-776.953754,-776.95281,-776.996603,9
139675,CC1(N)COS(=O)(=O)C1,-5.8949,73.01,-0.26733,0.04756,0.31489,0.143875,34.477,-836.307356,-836.298372,-836.297428,-836.341332,9
139676,C=C1NC(=O)S(=O)(=O)N1,5.594,72.58,-0.24675,-0.04718,0.19957,0.084869,30.716,-849.979585,-849.971268,-849.970324,-850.01304,9
139677,CC1=NC(=O)S(=O)(=O)N1,-5.6821,70.81,-0.26672,-0.08587,0.18085,0.082853,27.291,-849.992434,-849.984959,-849.984015,-850.024895,9
139678,C=CC1(C)NCS1(=O)=O,2.2696,83.55,-0.25759,-0.02821,0.22938,0.142171,35.601,-799.140497,-799.130897,-799.129953,-799.175006,9
139679,C#CC1(C)NCS1(=O)=O,2.0463,80.32,-0.26273,-0.01552,0.24721,0.117896,35.004,-797.906883,-797.897376,-797.896432,-797.941127,9
139680,CC1(C#N)NCS1(=O)=O,0.7039,74.48,-0.29,-0.02998,0.26002,0.10753,32.978,-814.008618,-813.999472,-813.998527,-814.042631,9
139681,CC1N([CH][NH])CS1(=O)=O,-2.8883,79.66,-0.25062,0.00305,0.25367,0.130902,33.729,-815.207549,-815.198154,-815.19721,-815.243011,9
139682,CC1(C=O)NCS1(=O)=O,0.9744,73.86,-0.27034,-0.06499,0.20535,0.118241,33.546,-835.088378,-835.079012,-835.078067,-835.122843,9
139683,CC1N(C=O)CS1(=O)=O,-0.7486,74.62,-0.27873,-0.01168,0.26705,0.118607,32.738,-835.107063,-835.097826,-835.096882,-835.142315,9
139684,C=NN1CS(=O)(=O)C1C,-3.2619,80.62,-0.24548,-0.01786,0.22762,0.129653,34.05,-815.167625,-815.158303,-815.157359,-815.202263,9
139685,Cc1ncsc1C1CC1,1.6899,92.76,-0.22914,-0.01771,0.21143,0.145021,32.505,-724.952518,-724.94372,-724.942775,-724.987119,9
139686,Cc1ncsc1C1CN1,2.1844,90.57,-0.22415,-0.01603,0.20812,0.13376,31.545,-740.993489,-740.984824,-740.98388,-741.027997,9
139687,Cc1ncsc1C1CO1,-0.3687,86.46,-0.23451,-0.02834,0.20617,0.1212,30.708,-760.872424,-760.863998,-760.863054,-760.906601,9
139688,C#Cc1nc(C)c(C)s1,1.5254,100.95,-0.22214,-0.04776,0.17438,0.118755,32.345,-723.741171,-723.732283,-723.731339,-723.775438,9
139689,C=CCc1scnc1C,1.3159,96.2,-0.23219,-0.01861,0.21358,0.14387,33.746,-724.961946,-724.952533,-724.951589,-724.997817,9
139690,C#CCc1scnc1C,0.877,91.2,-0.23743,-0.0224,0.21503,0.119811,33.117,-723.729013,-723.71978,-723.718836,-723.764893,9
139691,Cc1nc(C#N)sc1C,-5.6817,93.28,-0.25168,-0.07067,0.18101,0.108632,32.136,-739.843255,-739.833908,-739.832964,-739.879347,9
139692,Cc1ncsc1CC#N,-1.8816,85.92,-0.25331,-0.03851,0.2148,0.109609,30.987,-739.835834,-739.827006,-739.826062,-739.871459,9
139693,Cc1ncsc1CCN,1.6183,92.66,-0.23011,-0.017,0.21311,0.156601,35.176,-742.217489,-742.207573,-742.206628,-742.254229,9
139694,Cc1ncsc1CC=O,1.1777,86.9,-0.24126,-0.03689,0.20437,0.119698,31.961,-760.909208,-760.899991,-760.899047,-760.945396,9
139695,Cc1ncsc1CCO,-0.0454,89.24,-0.23425,-0.02376,0.21049,0.144262,34.175,-762.09854,-762.089033,-762.088089,-762.134206,9
139696,Cc1ncsc1C=NN,2.1102,99.07,-0.20683,-0.04696,0.15987,0.120992,30.778,-757.055299,-757.046997,-757.046053,-757.08885,9
139697,Cc1ncsc1C(=N)N,-1.954,88.99,-0.23403,-0.04165,0.19238,0.122279,32.655,-757.089024,-757.080258,-757.079314,-757.123101,9
139698,Cc1ncsc1C=NO,0.6653,91.53,-0.22347,-0.05333,0.17014,0.108576,31.872,-776.916778,-776.907873,-776.906929,-776.951287,9
139699,Cc1ncsc1C(N)=O,-0.1653,83.99,-0.2484,-0.0538,0.1946,0.108863,30.526,-776.996173,-776.987607,-776.986663,-777.030766,9
139700,Cc1ncsc1N1CC1,-2.1265,91.83,-0.22667,-0.02068,0.20599,0.132856,31.811,-740.985056,-740.97637,-740.975426,-741.019989,9
139701,C#Cc1nc(C)c(N)s1,2.4797,99.89,-0.19802,-0.03691,0.16111,0.107928,34.356,-739.786587,-739.77713,-739.776185,-739.821216,9
139702,Cc1nc(C#N)sc1N,6.8355,92.44,-0.22118,-0.05877,0.16241,0.097749,32.182,-755.889776,-755.880759,-755.879815,-755.923998,9
139703,Cc1ncsc1NC=N,-1.6469,88.71,-0.21969,-0.02322,0.19647,0.121679,32.421,-757.075796,-757.066797,-757.065853,-757.110275,9
139704,Cc1ncsc1NC=O,0.288,84.22,-0.23387,-0.03312,0.20075,0.109531,31.127,-776.977746,-776.969037,-776.968093,-777.011918,9
139705,Cc1ncsc1[N+](=O)[O-],3.0932,79.35,-0.27637,-0.09966,0.17671,0.085503,28.337,-812.811833,-812.803838,-812.802894,-812.845295,9
139706,C#Cc1nc(C)c(O)s1,-0.7513,94.18,-0.2113,-0.04335,0.16795,0.09513,31.394,-759.661464,-759.65281,-759.651866,-759.695205,9
139707,C=COc1scnc1C,-1.1561,92.03,-0.2225,-0.02159,0.20091,0.119502,32.59,-760.880399,-760.871199,-760.870255,-760.915884,9
139708,CC1NC(=S)N2CC12C,5.9634,95.43,-0.20354,-0.02105,0.18249,0.157348,34.048,-742.194908,-742.185929,-742.184985,-742.228763,9
139709,C=C1NC(=S)N2CCC12,4.6057,97.92,-0.21067,-0.02625,0.18442,0.13624,29.963,-740.998748,-740.990989,-740.990045,-741.03163,9
139710,CC1NC(=S)N2C(C)C12,-6.0922,94.41,-0.20344,-0.02131,0.18213,0.158083,33.518,-742.188349,-742.179543,-742.178599,-742.221959,9
139711,CC1NC(=S)N2CCC12,-6.1088,94.29,-0.19843,-0.0021,0.19633,0.159716,31.886,-742.199121,-742.190733,-742.189789,-742.232846,9
139712,C=C1NC(=S)NC12CC2,4.9086,99.51,-0.2093,-0.019,0.1903,0.134281,32.813,-741.009595,-741.001017,-741.000073,-741.043573,9
139713,CC1NC(=S)NC12CC2,-5.8064,95.68,-0.19936,0.00578,0.20514,0.158255,34.121,-742.207982,-742.199141,-742.198197,-742.241802,9
139714,C#CC1NC(=S)NC1=C,-4.3692,97.2,-0.21468,-0.02579,0.18889,0.110226,32.431,-739.780561,-739.771844,-739.770899,-739.814886,9
139715,CC1NC(=S)NC1(C)C,-5.9434,97.44,-0.19769,0.00702,0.20471,0.180859,37.555,-743.435343,-743.425658,-743.424714,-743.46958,9
139716,C=CC1NC(=S)NC1C,-5.4204,96.45,-0.20111,-0.00414,0.19697,0.158361,34.382,-742.217168,-742.208008,-742.207063,-742.251578,9
139717,C#CC1NC(=S)NC1C,-5.3585,93.84,-0.2037,-0.00684,0.19686,0.13428,33.74,-740.984135,-740.975126,-740.974182,-741.018334,9
139718,C=C1NC(=S)NC1C#N,-1.8294,92.21,-0.22849,-0.0423,0.18619,0.0997,30.504,-755.883635,-755.875235,-755.874291,-755.917811,9
139719,CC1NC(=S)NC1C#N,-1.9433,88.79,-0.21823,-0.01757,0.20066,0.123701,31.874,-757.087364,-757.078669,-757.077725,-757.121386,9
139720,CC1NC(=S)NC1CN,-6.6035,93.95,-0.1961,0.00478,0.20088,0.171243,35.686,-759.470091,-759.460632,-759.459687,-759.504547,9
139721,C=C1NC(=S)NC1C=O,-4.6002,91.46,-0.21776,-0.05338,0.16438,0.11034,31.019,-776.962474,-776.953969,-776.953024,-776.996637,9
139722,CC1NC(=S)NC1C=O,-3.0602,88.64,-0.21212,-0.0545,0.15762,0.133905,32.885,-778.161751,-778.152618,-778.151674,-778.196851,9
139723,CC1NC(=S)NC1CO,-4.6953,90.37,-0.20238,-7e-05,0.20231,0.157989,35.361,-779.352154,-779.34228,-779.341336,-779.388478,9
139724,C=C1NC(=S)NC2CC12,4.9671,99.01,-0.20696,-0.01866,0.1883,0.136605,31.024,-741.01058,-741.002691,-741.001747,-741.043551,9
139725,CC1NC(=S)NC2CC12,5.8741,95.21,-0.1973,0.00461,0.20191,0.160029,32.821,-742.210846,-742.202424,-742.20148,-742.24426,9
139726,C=C1C(C)NC(=S)N1C,-4.548,100.97,-0.20896,-0.01644,0.19252,0.157292,35.316,-742.231382,-742.22181,-742.220866,-742.266338,9
139727,CC1NC(=S)N(C)C1C,-5.3849,98.31,-0.19759,0.00665,0.20424,0.181042,36.773,-743.428817,-743.418864,-743.41792,-743.463835,9
139728,CC1=CNC(=S)NC1C,5.4515,100.56,-0.20106,-0.01784,0.18322,0.158572,34.818,-742.236003,-742.226687,-742.225743,-742.270708,9
139729,C=C1CNC(=S)NC1C,6.0728,98.23,-0.19531,-0.00949,0.18582,0.158903,34.337,-742.219698,-742.210527,-742.209583,-742.254621,9
139730,CC1NC(=S)N(C)[C]1[NH],-2.4693,95.12,-0.2177,-0.02758,0.19012,0.146328,34.063,-758.297974,-758.288556,-758.287611,-758.332861,9
139731,CC1NC(=S)NCC1N,5.1619,94.55,-0.19707,0.00697,0.20404,0.171718,35.697,-759.478004,-759.468552,-759.467608,-759.512547,9
139732,C=C1NC(=S)NCC1=O,-2.4113,93.64,-0.21655,-0.08175,0.1348,0.111705,28.468,-776.971595,-776.964125,-776.963181,-777.004448,9
139733,CC1NC(=S)N(C)C1=O,-2.5725,89.81,-0.22131,-0.03853,0.18278,0.134045,33.189,-778.201302,-778.191908,-778.190964,-778.236351,9
139734,CC1NC(=S)NCC1=O,2.86,87.84,-0.20892,-0.04554,0.16338,0.135157,32.326,-778.171417,-778.16261,-778.161666,-778.206024,9
139735,CC1NC(=S)NCC1O,-4.4155,91.03,-0.20253,-0.00018,0.20235,0.158992,34.768,-779.360037,-779.350727,-779.349782,-779.394834,9
139736,C=C1C=CCNC(=S)N1,4.4807,102.67,-0.20409,-0.04525,0.15884,0.136726,31.405,-741.0131,-741.004818,-741.003874,-741.046838,9
139737,CC1C=CN(C)C(=S)N1,-3.8534,98.94,-0.20193,-0.02056,0.18137,0.158431,34.276,-742.223534,-742.21416,-742.213216,-742.25899,9
139738,CC1=CC(C)NC(=S)N1,5.327,99.76,-0.20291,-0.01664,0.18627,0.15828,34.979,-742.239483,-742.230054,-742.22911,-742.274698,9
139739,CC1C=CCNC(=S)N1,-4.8657,97.17,-0.19862,-0.01107,0.18755,0.159763,33.3,-742.210309,-742.201435,-742.200491,-742.244851,9
139740,C=C1NC(=S)NC=CO1,-3.2626,99.53,-0.20237,-0.04711,0.15526,0.111859,28.618,-776.936563,-776.929082,-776.928138,-776.970015,9
139741,C=C1NC(=S)NC(=C)O1,2.6138,99.84,-0.21638,-0.03891,0.17747,0.110474,31.523,-776.954568,-776.946051,-776.945106,-776.98967,9
139742,C=C1NC(=S)NCCO1,-3.5338,95.09,-0.20559,-0.01873,0.18686,0.135905,31.73,-778.139203,-778.130681,-778.129737,-778.173679,9
139743,CC1C=NN(C)C(=S)N1,-4.6046,95.35,-0.20693,-0.03764,0.16929,0.146268,33.437,-758.254134,-758.244957,-758.244012,-758.288966,9
139744,C=C1NC(=S)NN2CC12,4.6882,95.67,-0.2108,-0.02432,0.18648,0.123821,30.673,-757.018112,-757.010166,-757.009222,-757.051349,9
139745,CC1NC(=S)NN2CC12,5.628,92.09,-0.20335,-0.004,0.19935,0.147424,32.331,-758.22002,-758.211632,-758.210688,-758.253418,9
139746,C=C1C(C)NC(=S)N1N,-3.6715,97.29,-0.21378,-0.01664,0.19714,0.145758,33.213,-758.252534,-758.243668,-758.242724,-758.286341,9
139747,CC1NC(=S)N(N)C1C,-4.5438,94.59,-0.20567,0.00159,0.20726,0.170084,36.419,-759.452559,-759.44279,-759.441845,-759.487147,9
139748,CC1=NNC(=S)NC1C,5.3147,96.38,-0.20779,-0.03128,0.17651,0.146556,33.883,-758.268948,-758.259828,-758.258884,-758.303269,9
139749,CC1C=CN(N)C(=S)N1,-3.7586,95.13,-0.20924,-0.0237,0.18554,0.147448,33.847,-758.24813,-758.23898,-758.238036,-758.282954,9
139750,C=C1C(C)NC(=S)N1O,-4.0441,96.07,-0.21074,-0.02702,0.18372,0.132637,34.334,-778.107591,-778.098359,-778.097415,-778.141892,9
139751,CC1NC(=S)N(O)C1C,-5.2044,91.44,-0.21708,-0.00722,0.20986,0.156662,35.669,-779.309436,-779.299976,-779.299032,-779.343596,9
139752,CC1NC(=S)NOC1C,5.7539,92.59,-0.20377,0.00294,0.20671,0.157124,35.414,-779.303924,-779.294528,-779.293584,-779.338229,9
139753,CC1C=CN(O)C(=S)N1,-4.6535,92.34,-0.20836,-0.03039,0.17797,0.133605,33.31,-778.105747,-778.096859,-778.095915,-778.139974,9
139754,C=C1C(C)NCS1(=O)=O,-4.727,81.64,-0.25281,-0.02966,0.22315,0.143246,34.325,-799.15125,-799.142182,-799.141238,-799.185692,9
139755,CC1NCS(=O)(=O)C1C,4.7052,81.83,-0.25202,0.04604,0.29806,0.166894,36.197,-800.368315,-800.358794,-800.35785,-800.40271,9
139756,CC1NCS(=O)(=O)C1O,3.3901,75.25,-0.25741,0.04106,0.29847,0.143103,34.791,-836.295014,-836.285868,-836.284923,-836.328901,9
139757,CC1C=CS(=O)(=O)CN1,-4.8828,80.84,-0.23907,-0.02909,0.20998,0.144461,33.599,-799.159261,-799.150512,-799.149568,-799.192805,9
139758,CC1=NCS(=O)(=O)CN1,4.1609,77.37,-0.23929,0.00877,0.24806,0.131533,33.89,-815.232289,-815.222958,-815.222014,-815.266838,9
139759,C[C]1[N]CS(=O)(=O)N1O,2.5844,70.56,-0.26898,-0.02648,0.2425,0.106897,32.449,-851.113227,-851.104404,-851.103459,-851.146917,9
139760,CC1=NCS(=O)(=O)ON1,3.6502,70.59,-0.26148,-0.01591,0.24557,0.107462,31.817,-851.119314,-851.110714,-851.10977,-851.152781,9
139761,Cc1[nH]cc2ccsc12,-2.3715,94.17,-0.1765,0.00547,0.18197,0.123532,28.392,-723.784361,-723.777272,-723.776328,-723.816026,9
139762,Cc1[nH]cc2ncsc12,-3.2211,90.23,-0.19214,-0.01148,0.18066,0.112064,27.208,-739.840404,-739.833515,-739.832571,-739.871951,9
139763,Cc1[nH]cc2sccc12,2.9566,94.87,-0.17637,0.00595,0.18232,0.123616,30.398,-723.784067,-723.776153,-723.775209,-723.817089,9
139764,Cc1[nH]cc2scnc12,-2.3634,91.09,-0.19169,-0.01058,0.18111,0.1123,29.19,-739.84119,-739.833557,-739.832613,-739.873647,9
139765,C#Cc1cc(Cl)c(C)[nH]1,1.2985,94.8,-0.20327,-0.01002,0.19325,0.109586,32.693,-785.150132,-785.141123,-785.140179,-785.184597,9
139766,Cc1[nH]c(C#N)cc1Cl,2.7162,87.53,-0.23083,-0.03269,0.19814,0.099527,30.325,-801.254631,-801.246042,-801.245098,-801.289043,9
139767,C=Cc1c[nH]c(C)c1Cl,2.7167,93.72,-0.2005,0.00318,0.20368,0.133761,33.362,-786.37655,-786.367326,-786.366382,-786.411448,9
139768,C#Cc1c[nH]c(C)c1Cl,2.5773,90.14,-0.20911,0.00725,0.21636,0.109632,32.747,-785.147414,-785.138407,-785.137463,-785.181776,9
139769,C=Cc1cc(Cl)c(C)[nH]1,-1.3175,99.47,-0.19326,-0.01839,0.17487,0.133419,33.428,-786.380621,-786.371326,-786.370382,-786.415739,9
139770,Cc1[nH]c(C)c(Cl)c1C,-2.3547,92.87,-0.19213,0.03743,0.22956,0.155462,36.685,-787.593722,-787.583137,-787.582193,-787.630449,9
139771,Cc1[nH]c(C)c(Cl)c1Cl,0.0,93.02,-0.20516,0.02227,0.22743,0.118801,34.289,-1207.903651,-1207.89371,-1207.892766,-1207.939827,9
139772,Cc1[nH]c(C)c(Cl)c1N,-2.3756,89.59,-0.16294,0.04383,0.20677,0.143016,34.071,-803.634528,-803.624884,-803.62394,-803.669695,9
139773,Cc1[nH]c(C)c(Cl)c1O,-0.9244,85.64,-0.18543,0.03476,0.22019,0.132152,35.553,-823.516485,-823.506299,-823.505355,-823.552254,9
139774,C=Cc1c(Cl)c[nH]c1C,-3.7767,93.7,-0.19961,0.00138,0.20099,0.133703,33.383,-786.374799,-786.36553,-786.364586,-786.410018,9
139775,C#Cc1c(Cl)c[nH]c1C,3.2368,89.68,-0.20883,0.0079,0.21673,0.109663,32.746,-785.147922,-785.13896,-785.138015,-785.182091,9
139776,Cc1[nH]cc(Cl)c1C#N,3.2445,83.48,-0.2328,-0.0131,0.2197,0.0997,30.305,-801.254626,-801.246107,-801.245163,-801.288637,9
139777,Cc1[nH]cc(Cl)c1CN,-1.8645,87.8,-0.19989,0.03362,0.23351,0.146516,34.658,-803.626076,-803.616518,-803.615574,-803.661105,9
139778,Cc1[nH]cc(Cl)c1CO,4.4298,83.95,-0.21024,0.02667,0.23691,0.133504,34.045,-823.504272,-823.494664,-823.493719,-823.539904,9
139779,Cc1[nH]cc(C#N)c1Cl,6.2479,83.77,-0.23257,-0.01493,0.21764,0.099693,30.3,-801.253913,-801.245375,-801.244431,-801.288001,9
139780,Cc1[nH]cc(CN)c1Cl,-1.7308,87.5,-0.20363,0.03307,0.2367,0.146255,34.762,-803.625854,-803.616087,-803.615143,-803.66156,9
139781,Cc1[nH]ccc(=O)c1Cl,-3.4456,83.6,-0.21939,-0.0174,0.20199,0.111416,30.473,-822.334575,-822.326257,-822.325313,-822.368219,9
139782,Cc1[nH]cc(CO)c1Cl,2.9952,83.96,-0.20933,0.0279,0.23723,0.133607,33.981,-823.505854,-823.496277,-823.495333,-823.541259,9
139783,Cc1[nH]c(CN)cc1Cl,2.7608,89.45,-0.19529,0.0327,0.22799,0.146127,34.725,-803.6275,-803.617793,-803.616848,-803.66306,9
139784,Cc1[nH]c(CO)cc1Cl,-1.5308,85.54,-0.20359,0.02113,0.22472,0.13379,33.692,-823.509911,-823.50045,-823.499506,-823.545384,9
139785,Cc1[nH]c(N)c(C)c1Cl,-2.3626,88.44,-0.19368,0.04131,0.23499,0.144681,36.259,-803.638991,-803.628574,-803.62763,-803.675448,9
139786,Cc1[nH]c(N)c(Cl)c1C,1.6636,88.82,-0.18315,0.04325,0.2264,0.144775,36.306,-803.638676,-803.628318,-803.627373,-803.674651,9
139787,Cc1[nH]c(N)c(Cl)c1Cl,0.2322,89.0,-0.19772,0.02528,0.223,0.107879,33.978,-1223.94899,-1223.93913,-1223.938185,-1223.985044,9
139788,Cc1[nH]c(N)c(Cl)c1N,-0.7462,85.17,-0.18133,0.04224,0.22357,0.13395,35.965,-819.682555,-819.672307,-819.671363,-819.718294,9
139789,Cc1[nH]c(N)c(Cl)c1O,-0.158,81.41,-0.18207,0.03896,0.22103,0.121296,35.186,-839.561259,-839.551167,-839.550223,-839.596944,9
139790,Cc1[nH]c(N)c(N)c1Cl,1.5241,85.36,-0.17762,0.04351,0.22113,0.134381,35.709,-819.683006,-819.673053,-819.672109,-819.717968,9
139791,Cc1[nH]cnc(=O)c1Cl,2.9086,79.45,-0.23875,-0.0341,0.20465,0.099457,29.429,-838.390493,-838.38218,-838.381235,-838.425285,9
139792,Cc1[nH]c(N)c(O)c1Cl,-0.8989,81.06,-0.18761,0.03878,0.22639,0.121498,35.027,-839.560854,-839.5509,-839.549956,-839.596292,9
139793,CC1NC([NH])=NC=C1Cl,2.3444,86.7,-0.21008,-0.05905,0.15103,0.111691,28.287,-818.498075,-818.490528,-818.489584,-818.53089,9
139794,CC1=C(C)[SH]=C([N]N)N1,-1.5977,95.03,-0.17929,0.02238,0.20167,0.14373,36.582,-758.242526,-758.232148,-758.231204,-758.278603,9
139795,CC1=C(C)[SH]=C([N]O)N1,2.0402,91.22,-0.17417,0.01883,0.193,0.130638,36.548,-778.107564,-778.097248,-778.096304,-778.143015,9
139796,C=CC1=C(C)NC([NH])=[SH]1,-1.5388,102.1,-0.1884,-0.02334,0.16506,0.132573,34.593,-741.0208,-741.011443,-741.010499,-741.055232,9
139797,C#CC1=C(C)NC([NH])=[SH]1,-1.7101,97.81,-0.19404,-0.01951,0.17453,0.108622,33.892,-739.789795,-739.780674,-739.77973,-739.823751,9
139798,CC1=C(C#N)[SH]=C([NH])N1,-2.0178,90.48,-0.21736,-0.04086,0.1765,0.098554,31.502,-755.894137,-755.885454,-755.88451,-755.927917,9
139799,CC1=C(CN)[SH]=C([NH])N1,3.3569,94.07,-0.18409,0.01775,0.20184,0.145241,35.922,-758.26736,-758.257554,-758.25661,-758.302466,9
139800,CC1=C(CO)[SH]=C([NH])N1,1.045,89.39,-0.19452,0.00161,0.19613,0.132428,35.245,-778.145879,-778.136071,-778.135127,-778.181486,9
139801,Cc1[nH]c(O)c(C)c1Cl,2.1924,84.71,-0.18087,0.04296,0.22383,0.131385,34.033,-823.51187,-823.502116,-823.501172,-823.547069,9
139802,Cc1[nH]c(O)c(Cl)c1C,-3.6187,84.72,-0.18028,0.04338,0.22366,0.131406,33.997,-823.509004,-823.499285,-823.498341,-823.544151,9
139803,Cc1[nH]c(O)c(Cl)c1N,-0.5363,80.61,-0.18256,0.04483,0.22739,0.121538,35.036,-839.56015,-839.55024,-839.549296,-839.595462,9
139804,Cc1[nH]c(O)c(N)c1Cl,2.1083,81.26,-0.1771,0.0386,0.2157,0.121022,35.463,-839.556589,-839.546588,-839.545644,-839.591737,9
139805,Cc1[nH]c(=O)ncc1Cl,-3.8791,80.27,-0.23524,-0.06455,0.17069,0.099489,29.15,-838.399921,-838.391756,-838.390812,-838.433932,9
139806,C=Cc1sc(=O)[nH]c1C,3.5993,92.99,-0.20662,-0.02918,0.17744,0.12088,33.116,-760.922275,-760.913285,-760.91234,-760.956297,9
139807,C#Cc1sc(=O)[nH]c1C,-2.7836,91.15,-0.21192,-0.02727,0.18465,0.096755,32.552,-759.695417,-759.68657,-759.685626,-759.729151,9
139808,C[C]1NC(=O)[SH]=C1CN,4.3162,87.46,-0.20387,0.00798,0.21185,0.133546,34.504,-778.173277,-778.163771,-778.162827,-778.208163,9
139809,Cc1[nH]nc2ccsc12,-1.9034,88.97,-0.20449,-0.01187,0.19262,0.112336,26.893,-739.826316,-739.8195,-739.818556,-739.857827,9
139810,Cc1[nH]nc2ncsc12,2.7971,84.94,-0.2238,-0.02836,0.19544,0.100817,25.728,-755.881714,-755.875094,-755.874149,-755.91311,9
139811,Cc1[nH]nc2sccc12,3.0196,89.69,-0.20267,-0.00822,0.19445,0.1122,26.971,-739.825766,-739.818939,-739.817995,-739.857265,9
139812,Cc1[nH]nc2scnc12,-2.4497,85.89,-0.22383,-0.02407,0.19976,0.100877,27.768,-755.880795,-755.873349,-755.872405,-755.913461,9
139813,Cc1[nH]nc2sncc12,5.2091,85.1,-0.22017,-0.03125,0.18892,0.100665,25.699,-755.873317,-755.866701,-755.865757,-755.90471,9
139814,C=Cc1n[nH]c(C)c1Cl,-2.3738,89.58,-0.22367,-0.01982,0.20385,0.122247,31.982,-802.419971,-802.410838,-802.409894,-802.456065,9
139815,C#Cc1n[nH]c(C)c1Cl,3.1037,85.54,-0.23536,-0.01401,0.22135,0.098276,31.215,-801.185865,-801.177064,-801.17612,-801.220663,9
139816,Cc1[nH]nc(C#N)c1Cl,6.9358,79.33,-0.26027,-0.03765,0.22262,0.0881,28.964,-817.28942,-817.281033,-817.280089,-817.324007,9
139817,C[C]1NN(C)C([NH])=C1Cl,-2.2286,87.24,-0.20052,-0.01275,0.18777,0.133504,33.521,-819.642695,-819.6333,-819.632356,-819.677551,9
139818,Cc1[nH]nc(CO)c1Cl,-3.7608,79.15,-0.23816,0.00466,0.24282,0.121816,32.813,-839.550466,-839.540812,-839.539868,-839.587043,9
139819,Cc1[nH]n(C)c(=O)c1Cl,-1.0758,82.15,-0.22017,-0.02053,0.19964,0.121563,32.512,-839.552083,-839.542796,-839.541852,-839.586958,9
139820,CC1=C2CCN=C2SN1,2.5483,94.24,-0.19349,-0.01431,0.17918,0.134498,31.234,-741.000252,-740.991906,-740.990961,-741.033638,9
139821,Cc1[nH]sc2ncnc1-2,-5.9581,87.26,-0.22761,-0.05089,0.17672,0.099633,26.404,-755.873732,-755.866584,-755.865639,-755.906025,9
139822,CC1=C2CN[N]C2=[SH]N1,-2.6623,91.77,-0.17359,-0.01656,0.15703,0.122757,30.828,-757.016635,-757.008421,-757.007477,-757.049747,9
139823,CC1=C2CON=C2SN1,5.9151,86.85,-0.17261,-0.02552,0.14709,0.108584,29.13,-776.87284,-776.864796,-776.863852,-776.906095,9
139824,C=CC1=C(C)N[SH]=C1[NH],-2.4562,99.72,-0.19702,-0.02756,0.16946,0.13238,34.31,-740.995385,-740.986106,-740.985162,-741.029958,9
139825,C#CC1=C(C)N[SH]=C1[NH],-1.2347,95.94,-0.19258,-0.02772,0.16486,0.107049,32.765,-739.764331,-739.755354,-739.75441,-739.798455,9
139826,CC1=C(C#N)C([NH])=[SH]N1,4.1969,89.14,-0.21728,-0.04476,0.17252,0.096978,30.423,-755.871318,-755.862758,-755.861814,-755.905311,9
139827,CC1=C(CN)C([NH])=[SH]N1,-1.1234,93.47,-0.20425,-0.01979,0.18446,0.145091,35.511,-758.246366,-758.236645,-758.235701,-758.281586,9
139828,CC1=C(C=O)C([NH])=[SH]N1,-4.9797,89.62,-0.21475,-0.0455,0.16925,0.107845,32.959,-776.939542,-776.930157,-776.929212,-776.975131,9
139829,CC1=C(CO)C([NH])=[SH]N1,3.5289,89.78,-0.21148,-0.02713,0.18435,0.132842,34.244,-778.129286,-778.120019,-778.119074,-778.163731,9
139830,CC1=C(C)C([N]N)=[SH]N1,2.2005,97.27,-0.17921,-0.00655,0.17266,0.143649,36.507,-758.229819,-758.21967,-758.218725,-758.265098,9
139831,CC1=C(C)C([N]O)=[SH]N1,-2.5331,92.55,-0.18554,-0.00963,0.17591,0.130838,35.891,-778.095193,-778.085217,-778.084272,-778.130198,9
139832,C=Cc1c(C)[nH]sc1=O,1.45,93.84,-0.21036,-0.03703,0.17333,0.120312,33.514,-760.900034,-760.890896,-760.889952,-760.934305,9
139833,C#Cc1c(C)[nH]sc1=O,-0.0563,90.83,-0.21248,-0.03382,0.17866,0.095093,31.669,-759.671384,-759.662537,-759.661592,-759.70574,9
139834,Cc1[nH]sc(=O)c1CN,1.5555,88.38,-0.2173,-0.02685,0.19045,0.132542,35.04,-778.148219,-778.138403,-778.137459,-778.183718,9
139835,C[C]1[N]N2CC2S1(=O)=O,-1.3199,74.23,-0.26633,-0.04777,0.21856,0.107559,30.857,-813.968017,-813.95975,-813.958805,-814.001001,9
139836,Cc1nn2c(c1Cl)CC2,2.7183,85.24,-0.22726,0.02419,0.25145,0.123341,29.586,-802.382037,-802.373738,-802.372794,-802.416117,9
139838,Cc1nnc2ccsn12,3.2314,84.5,-0.22501,-0.03819,0.18682,0.099601,27.585,-755.862718,-755.855392,-755.854448,-755.894872,9
139839,Cc1n[nH]c2cscc12,-0.6104,89.71,-0.1966,-0.03523,0.16137,0.111075,27.828,-739.817204,-739.809992,-739.809048,-739.849217,9
139840,Cc1n[nH]c2nscc12,0.6772,85.04,-0.22372,-0.05224,0.17148,0.100239,28.139,-755.87418,-755.866756,-755.865812,-755.906343,9
139841,CC1NNc2nscc21,2.0147,85.23,-0.21196,-0.0247,0.18726,0.124243,29.633,-757.035203,-757.027516,-757.026572,-757.067855,9
139842,Cc1nnc2sccn12,1.1069,83.92,-0.22634,-0.02533,0.20101,0.099928,27.562,-755.872805,-755.865511,-755.864566,-755.904911,9
139843,CC1N[N]C2=[SH]NC=C21,-0.238,90.02,-0.17626,-0.01878,0.15748,0.123112,30.49,-757.01183,-757.003907,-757.002963,-757.044599,9
139844,C=Nn1cc(Cl)c(C)n1,-1.1732,88.42,-0.23609,-0.04596,0.19013,0.109895,28.485,-818.443625,-818.435877,-818.434933,-818.47664,9
139845,CC1=NN(C(N)=S)CC1,5.747,99.91,-0.19702,-0.02311,0.17391,0.145393,34.609,-758.274144,-758.26432,-758.263376,-758.310132,9
139846,CC1C=CN(C(N)=S)N1,4.934,97.3,-0.20004,-0.01629,0.18375,0.146717,33.958,-758.240449,-758.23142,-758.230476,-758.274912,9
139847,Cc1nn(C)c(C)c1Cl,-2.4695,88.15,-0.22417,0.01953,0.2437,0.144357,34.632,-803.631308,-803.621196,-803.620252,-803.667478,9
139848,C=Cn1cc(Cl)c(C)n1,-1.1929,91.96,-0.22733,-0.02754,0.19979,0.121846,31.662,-802.415646,-802.406814,-802.40587,-802.450145,9
139849,C=CCc1nnc(C)s1,0.2562,90.63,-0.25935,-0.03309,0.22626,0.131682,33.003,-740.997932,-740.988628,-740.987684,-741.033462,9
139850,C#CCc1nnc(C)s1,0.3948,87.96,-0.26212,-0.03548,0.22664,0.10768,32.335,-739.766596,-739.757522,-739.756578,-739.801791,9
139851,Cc1nncc(Cl)c1Cl,0.5546,87.74,-0.24842,-0.06641,0.18201,0.084541,28.96,-1222.733948,-1222.725875,-1222.724931,-1222.767656,9
139852,Cc1nncc(Cl)c1O,-1.9182,79.98,-0.238,-0.04491,0.19309,0.098687,29.52,-838.358227,-838.350195,-838.349251,-838.391317,9
139853,Cc1nnc(CC#N)s1,2.3169,83.04,-0.27754,-0.05191,0.22563,0.09737,30.252,-755.872031,-755.863334,-755.86239,-755.907004,9
139854,Cc1nnc(CCN)s1,-0.5363,90.24,-0.24452,-0.03038,0.21414,0.144602,34.375,-758.255331,-758.245561,-758.244617,-758.291559,9
139855,C=CN1N=C(C)[SH]=C1[NH],2.5427,94.06,-0.20765,-0.01247,0.19518,0.120728,32.866,-757.050182,-757.04129,-757.040346,-757.084106,9
139856,Cc1nnc(CC=O)s1,1.837,84.26,-0.26085,-0.05109,0.20976,0.107568,31.198,-776.946035,-776.936914,-776.93597,-776.982226,9
139857,Cc1nnc(CCO)s1,0.4074,86.77,-0.26088,-0.0345,0.22638,0.131941,33.608,-778.134499,-778.124892,-778.123948,-778.170515,9
139858,C=Cn1nc(C)sc1=O,1.7051,89.31,-0.22807,-0.0247,0.20337,0.108742,31.682,-776.959385,-776.950652,-776.949708,-776.99328,9
139859,Cc1nncc(N)c1Cl,-2.1392,84.02,-0.22664,-0.03276,0.19388,0.110178,29.779,-818.482701,-818.474679,-818.473734,-818.515643,9
139860,Cc1nn(C)c(N)c1Cl,2.0636,84.67,-0.20864,0.02974,0.23838,0.133787,34.308,-819.67787,-819.668066,-819.667122,-819.713045,9
139861,Cc1nncc(O)c1Cl,3.2908,79.28,-0.23791,-0.04689,0.19102,0.098702,29.495,-838.357831,-838.349849,-838.348904,-838.390787,9
139862,CC1=NN=C(C)S1(=O)=O,0.0,76.43,-0.27035,-0.09422,0.17613,0.105773,33.209,-813.999704,-813.990291,-813.989347,-814.034055,9
139863,CC1=NNCCS1(=O)=O,-4.3732,78.86,-0.24016,-0.02315,0.21701,0.132334,33.193,-815.203614,-815.19478,-815.193836,-815.237218,9
139864,CC1NN=CCS1(=O)=O,2.0562,76.93,-0.2401,-0.00942,0.23068,0.131993,33.027,-815.199451,-815.190677,-815.189733,-815.233113,9
139865,C=Cn1nc(C)c(=O)s1,-2.177,95.03,-0.21686,-0.06593,0.15093,0.107732,32.287,-776.928025,-776.918915,-776.917971,-776.962836,9
139866,Cc1nnc(N)cc1Cl,1.256,85.97,-0.22617,-0.04462,0.18155,0.109994,29.89,-818.485413,-818.477368,-818.476424,-818.518457,9
139867,Cc1nn([CH][NH])cc1Cl,-1.0025,86.81,-0.24385,-0.03978,0.20407,0.111145,30.229,-818.479772,-818.471303,-818.470358,-818.513717,9
139868,Cc1n[nH]c(=O)cc1Cl,2.2083,81.11,-0.24475,-0.07152,0.17323,0.099642,29.155,-838.377238,-838.369365,-838.368421,-838.4102,9
139869,Cc1nn(C=O)cc1Cl,1.4096,81.37,-0.25944,-0.05687,0.20257,0.098652,29.279,-838.375935,-838.36763,-838.366686,-838.40975,9
139870,C=COc1nnc(C)s1,-0.4713,89.62,-0.24272,-0.03227,0.21045,0.107556,31.679,-776.918648,-776.909648,-776.908704,-776.953696,9
139871,CC1=NNC(=O)S1(=O)=O,-2.5016,69.73,-0.26818,-0.0859,0.18228,0.083972,30.809,-849.954107,-849.945398,-849.944454,-849.987855,9
139872,CC1NN=COS1(=O)=O,3.2484,68.04,-0.24315,-0.00257,0.24058,0.108651,31.267,-851.136015,-851.127696,-851.126752,-851.169001,9
139873,Cc1nnc(C2CC2)s1,-0.0575,92.53,-0.24726,-0.02748,0.21978,0.132961,31.715,-740.992648,-740.983929,-740.982985,-741.027442,9
139874,Cc1nnc(C2CN2)s1,0.2417,88.07,-0.2548,-0.03535,0.21945,0.121642,30.765,-757.027253,-757.018679,-757.017735,-757.061856,9
139875,Cc1nnc(C2CO2)s1,-1.194,84.17,-0.26615,-0.04588,0.22027,0.108832,29.961,-776.907517,-776.899044,-776.898099,-776.942086,9
139876,Cc1nnc(N2CC2)s1,-0.0881,88.53,-0.24911,-0.02979,0.21932,0.120997,28.777,-757.024503,-757.01685,-757.015906,-757.0572,9
139877,Cc1nnc([N+](=O)[O-])s1,4.542,76.0,-0.29192,-0.11442,0.1775,0.072899,27.8,-828.836709,-828.828641,-828.827697,-828.870596,9
139878,CC1=NNC(=S)N2CC12,-4.9588,95.32,-0.21628,-0.05815,0.15813,0.123079,30.299,-757.021808,-757.013696,-757.012752,-757.055273,9
139879,CC1NNC(=S)N2CC12,-5.5343,90.35,-0.20571,-0.01977,0.18594,0.148377,31.461,-758.203006,-758.194968,-758.194024,-758.235782,9
139880,C=C1NC(=S)NN=C1C,4.2061,100.56,-0.2209,-0.05489,0.16601,0.123563,31.814,-757.073539,-757.06517,-757.064226,-757.10694,9
139881,C=C1NC(=S)N(N)C1C,3.4627,97.92,-0.21527,-0.02026,0.19501,0.146063,34.999,-758.252569,-758.243033,-758.242089,-758.287403,9
139882,C=C1NC(=S)NNC1C,-4.7015,97.63,-0.20748,-0.02261,0.18487,0.147486,33.775,-758.246285,-758.237402,-758.236458,-758.280223,9
139883,CC1NNC(=S)NC1C,-6.3048,96.25,-0.19592,0.00738,0.2033,0.170936,35.643,-759.442048,-759.432683,-759.431739,-759.476338,9
139884,CC1=NNC(=S)NC=C1,3.6354,100.4,-0.2206,-0.07061,0.14999,0.123929,31.326,-757.054156,-757.04573,-757.044786,-757.08784,9
139885,CC1=NNC(=S)NCC1,4.9821,100.25,-0.20444,-0.03203,0.17241,0.147623,32.898,-758.254992,-758.246172,-758.245228,-758.289295,9
139886,CC1C=CNC(=S)NN1,5.0638,99.18,-0.19943,-0.02368,0.17575,0.148035,33.305,-758.233285,-758.22457,-758.223626,-758.267032,9
139887,C[C]1CS(=O)(=O)CN[N]1,2.9712,77.42,-0.24187,-0.02197,0.2199,0.132041,33.007,-815.201775,-815.193021,-815.192076,-815.2356,9
139888,CC1=NNCS(=O)(=O)O1,1.5652,70.13,-0.23742,-0.00513,0.23229,0.108024,31.748,-851.14256,-851.134027,-851.133083,-851.175906,9
139889,Cc1n[nH]c(CN)c1Cl,3.0306,83.15,-0.22665,0.0194,0.24605,0.135373,33.079,-819.673708,-819.664423,-819.663478,-819.708605,9
139890,Cc1nnn2ccsc12,-3.2929,84.59,-0.22073,-0.03059,0.19014,0.099576,25.574,-755.85525,-755.848639,-755.847695,-755.886687,9
139891,Cc1nnn2sccc12,-2.1493,86.1,-0.21983,-0.03772,0.18211,0.099047,25.731,-755.842107,-755.835436,-755.834492,-755.873597,9
139892,Cc1nnnc(C)c1Cl,0.0003,82.62,-0.25496,-0.06794,0.18702,0.108902,30.66,-818.452905,-818.444334,-818.443389,-818.486721,9
139893,Cc1nn(N)c(C)c1Cl,2.1181,84.67,-0.22632,0.01454,0.24086,0.133425,32.209,-819.653918,-819.644894,-819.64395,-819.688149,9
139894,Cc1nn(O)c(C)c1Cl,-1.4432,81.38,-0.22206,0.01914,0.2412,0.119665,32.018,-839.508244,-839.498992,-839.498048,-839.54311,9
139895,Cc1nnsc1C1CC1,3.8559,90.83,-0.24482,-0.04793,0.19689,0.132407,31.957,-740.979617,-740.97077,-740.969826,-741.014751,9
139896,Cc1nnsc1C1CN1,-4.5891,86.43,-0.24884,-0.04971,0.19913,0.121432,30.869,-757.016607,-757.008001,-757.007057,-757.05155,9
139897,Cc1nnsc1C1CO1,-3.1233,82.71,-0.2583,-0.05774,0.20056,0.108639,30.113,-776.897344,-776.888887,-776.887943,-776.931945,9
139898,C=CCc1snnc1C,-3.0558,92.18,-0.25025,-0.04818,0.20207,0.131326,33.09,-740.98743,-740.978031,-740.977087,-741.023417,9
139899,C#CCc1snnc1C,3.3909,86.69,-0.25596,-0.05354,0.20242,0.10739,32.448,-739.75382,-739.744659,-739.743714,-739.789148,9
139900,Cc1nnsc1CC#N,-0.6414,81.66,-0.26924,-0.06854,0.2007,0.096955,30.417,-755.85925,-755.850401,-755.849457,-755.894727,9
139901,Cc1nnsc1CCN,-3.5943,88.64,-0.24495,-0.0467,0.19825,0.14436,34.405,-758.243594,-758.233832,-758.232888,-758.280011,9
139902,Cc1nnsc1CC=O,-1.6252,82.93,-0.2585,-0.06723,0.19127,0.107404,31.279,-776.933613,-776.924473,-776.923529,-776.969407,9
139903,Cc1nnsc1CCO,-3.0825,85.43,-0.25465,-0.05158,0.20307,0.131495,33.744,-778.122223,-778.112485,-778.111541,-778.158954,9
139904,Cc1nnsc1N1CC1,4.8434,87.96,-0.22914,-0.0401,0.18904,0.120593,31.126,-757.012238,-757.00356,-757.002616,-757.046608,9
139905,Cc1nnsc1[N+](=O)[O-],0.3351,74.77,-0.28183,-0.12352,0.15831,0.072853,27.78,-828.829418,-828.821426,-828.820482,-828.863061,9
139906,C=COc1snnc1C,-3.6072,89.69,-0.23773,-0.04929,0.18844,0.106968,32.033,-776.905954,-776.896696,-776.895752,-776.94178,9
139907,[CH2]C1=C(C)[N]NS1(=O)=O,-3.64,78.9,-0.24992,-0.07899,0.17093,0.107597,32.233,-814.002629,-813.99395,-813.993006,-814.036211,9
139908,C=C1C(C)NNS1(=O)=O,-5.3264,77.72,-0.25686,-0.03422,0.22264,0.131874,33.475,-815.173576,-815.164784,-815.16384,-815.20736,9
139909,CC1NNS(=O)(=O)C1C,-3.4518,77.38,-0.24918,0.04786,0.29704,0.156091,35.179,-816.391632,-816.382459,-816.381514,-816.425606,9
139910,CC1=NNS(=O)(=O)C1=O,3.0818,71.05,-0.26688,-0.11825,0.14863,0.083401,30.892,-849.941616,-849.932912,-849.931967,-849.97553,9
139911,C[C]1[N]NS(=O)(=O)C1O,-2.3267,70.37,-0.26452,-0.03643,0.22809,0.106973,32.901,-851.134139,-851.125178,-851.124234,-851.168019,9
139912,CC1NNS(=O)(=O)C1O,-1.9847,70.75,-0.25617,0.03371,0.28988,0.13197,34.012,-852.316617,-852.307597,-852.306653,-852.350647,9
139913,CC1=NNS(=O)(=O)CC1,3.737,77.8,-0.24174,-0.00869,0.23305,0.131799,33.41,-815.212233,-815.203447,-815.202503,-815.245756,9
139914,CC1C=CS(=O)(=O)NN1,-5.8344,77.7,-0.26309,-0.02937,0.23372,0.132783,32.757,-815.182558,-815.174134,-815.17319,-815.215608,9
139915,CC1=NNS(=O)(=O)CO1,-3.2251,70.58,-0.24769,-0.00211,0.24558,0.107881,31.81,-851.13199,-851.123417,-851.122473,-851.1654,9
139916,CC1=NNS(=O)(=O)OC1,4.2237,70.09,-0.2556,-0.023,0.2326,0.108303,31.373,-851.138789,-851.130459,-851.129515,-851.171947,9
139917,Cc1noc2ccsc12,-1.9004,83.83,-0.23966,-0.03671,0.20295,0.099464,27.74,-759.68082,-759.673547,-759.672603,-759.712902,9
139918,Cc1noc2cnsc12,-0.6994,79.22,-0.25881,-0.06025,0.19856,0.087797,26.574,-775.725103,-775.718017,-775.717073,-775.757075,9
139919,Cc1noc2cscc12,-0.8933,85.26,-0.2268,-0.04957,0.17723,0.099022,28.025,-759.67393,-759.666674,-759.66573,-759.705918,9
139920,Cc1noc2csnc12,1.0157,81.05,-0.25529,-0.06953,0.18576,0.087338,26.835,-775.721933,-775.714854,-775.71391,-775.753865,9
139921,Cc1noc2ncsc12,-0.9335,79.62,-0.2528,-0.05474,0.19806,0.087929,26.549,-775.734716,-775.727643,-775.726699,-775.766674,9
139922,Cc1noc2sccc12,0.6807,83.77,-0.23549,-0.01161,0.22388,0.099248,27.912,-759.676539,-759.669219,-759.668275,-759.708656,9
139923,Cc1noc2scnc12,1.2154,80.36,-0.25047,-0.03371,0.21676,0.087315,24.94,-775.72714,-775.720639,-775.719695,-775.758505,9
139924,Cc1noc2sncc12,-1.3759,79.3,-0.26382,-0.03393,0.22989,0.087673,26.71,-775.724416,-775.717289,-775.716345,-775.756418,9
139925,C=Cc1onc(C)c1Cl,-0.0987,87.91,-0.2375,-0.05554,0.18196,0.109118,28.912,-822.272105,-822.264135,-822.26319,-822.305469,9
139926,C#Cc1onc(C)c1Cl,0.2073,83.54,-0.24829,-0.05485,0.19344,0.084988,28.147,-821.034429,-821.026694,-821.02575,-821.067434,9
139927,Cc1noc(CN)c1Cl,0.7486,79.42,-0.25106,-0.01824,0.23282,0.121779,32.349,-839.520093,-839.510818,-839.509874,-839.555566,9
139928,CC1=NOCCS1(=O)=O,2.1318,74.55,-0.26857,-0.04,0.22857,0.118933,32.366,-835.054457,-835.045756,-835.044812,-835.087972,9
139929,CC1=NOC([NH])=C[C]1Cl,-2.4456,83.13,-0.24421,-0.08207,0.16214,0.097907,29.775,-838.317763,-838.309692,-838.308748,-838.351045,9
139930,CC1N(O)[CH][N]S1(=O)=O,6.2592,70.2,-0.26562,-0.03389,0.23173,0.107868,32.091,-851.112885,-851.104209,-851.103265,-851.14651,9
139931,C=C1NC(=S)N(O)C1C,3.9241,95.01,-0.22462,-0.02929,0.19533,0.132565,34.35,-778.10757,-778.098348,-778.097404,-778.141747,9
139932,CC1=NOCS(=O)(=O)C1,-2.7957,73.7,-0.26832,-0.03946,0.22886,0.118529,32.512,-835.056649,-835.047967,-835.047023,-835.090241,9
139933,CC1=NOCS(=O)(=O)N1,-2.5969,70.55,-0.25844,-0.00284,0.2556,0.107278,32.058,-851.115217,-851.106577,-851.105633,-851.148746,9
139934,C=C1C(C)=NOS1(=O)=O,-4.7446,74.6,-0.27668,-0.0935,0.18318,0.094611,31.425,-833.866782,-833.858152,-833.857208,-833.90093,9
139935,CC1=NOS(=O)(=O)C1N,3.844,70.2,-0.27366,-0.04238,0.23128,0.107173,32.971,-851.1248,-851.115772,-851.114828,-851.159067,9
139936,CC1=NOS(=O)(=O)CC1,5.1864,73.17,-0.28278,-0.03502,0.24776,0.11914,32.142,-835.07372,-835.065191,-835.064246,-835.107174,9
139937,CC1=NOS(=O)(=O)NC1,-4.4958,69.82,-0.27878,-0.03062,0.24816,0.107701,31.463,-851.116691,-851.108356,-851.107412,-851.149726,9
139938,Cc1nsc2c1CC=C2,2.4612,92.65,-0.22507,-0.03914,0.18593,0.122743,29.536,-723.774761,-723.767069,-723.766124,-723.807268,9
139939,Cc1nsc2c1C=CC2,2.3616,91.74,-0.21792,-0.03079,0.18713,0.12254,27.609,-723.772204,-723.765219,-723.764275,-723.803867,9
139940,Cc1nsc2c1CCC2,-2.5825,92.65,-0.23557,-0.0156,0.21997,0.146814,31.039,-724.979122,-724.970924,-724.96998,-725.012292,9
139941,Cc1nsc2c1NCC2,2.7775,89.79,-0.19773,-0.01454,0.18319,0.135544,30.509,-741.016362,-741.008291,-741.007346,-741.049328,9
139942,Cc1nsc2ccoc12,-2.2988,84.28,-0.23355,-0.03336,0.20019,0.099581,25.643,-759.706105,-759.699534,-759.69859,-759.737448,9
139943,Cc1nsc2c1OCC2,2.9641,85.79,-0.21297,-0.02038,0.19259,0.122761,29.634,-760.892744,-760.884666,-760.883721,-760.92609,9
139944,Cc1nsc2ccsc12,-2.3194,99.0,-0.23039,-0.04181,0.18858,0.096603,29.42,-1082.698697,-1082.690931,-1082.689987,-1082.731635,9
139945,Cc1nsc2c1CNC2,-1.5385,88.46,-0.23287,-0.01999,0.21288,0.135568,30.4,-741.011783,-741.003605,-741.002661,-741.045086,9
139946,Cc1nsc2cnoc12,-0.2463,79.98,-0.25462,-0.06082,0.1938,0.08749,24.688,-775.724049,-775.717602,-775.716658,-775.75536,9
139947,Cc1nsc2c1COC2,-0.6134,85.31,-0.24228,-0.02649,0.21579,0.122409,29.52,-760.889974,-760.881797,-760.880853,-760.923721,9
139948,CC1=NSC2=NCCN12,-0.2673,86.62,-0.20043,-0.0011,0.19933,0.122928,27.706,-757.072237,-757.064719,-757.063775,-757.105184,9
139949,Cc1nsc2nc[nH]c12,1.0304,83.92,-0.23338,-0.02537,0.20801,0.100841,27.759,-755.895688,-755.888351,-755.887407,-755.927828,9
139950,Cc1nsc2ncoc12,-0.6278,79.57,-0.25331,-0.04607,0.20724,0.088065,24.418,-775.76064,-775.754257,-775.753313,-775.791887,9
139951,Cc1nsc2[nH]ccc12,-3.4086,87.81,-0.21004,-0.00385,0.20619,0.11191,27.315,-739.837108,-739.83019,-739.829246,-739.868636,9
139952,Cc1nsc2occc12,1.5075,83.34,-0.22789,-0.01348,0.21441,0.09962,27.7,-759.702253,-759.694955,-759.694011,-759.734404,9
139953,Cc1nsc2c1CCO2,-2.3514,85.49,-0.21937,-0.00512,0.21425,0.122706,29.666,-760.893052,-760.884941,-760.883996,-760.92661,9
139954,Cc1nsc2ocnc12,1.4317,79.24,-0.24784,-0.0271,0.22074,0.087918,24.546,-775.758351,-775.751932,-775.750988,-775.789628,9
139955,Cc1nsc2oncc12,1.4893,79.5,-0.25971,-0.03145,0.22826,0.087536,26.773,-775.724016,-775.716847,-775.715903,-775.756111,9
139956,Cc1nsc2sccc12,-1.262,98.51,-0.22713,-0.02569,0.20144,0.096505,29.471,-1082.696026,-1082.688238,-1082.687294,-1082.728988,9
139957,Cc1nscc1C1CC1,-2.7605,92.64,-0.23587,-0.01913,0.21674,0.144871,32.493,-724.950168,-724.941459,-724.940515,-724.984613,9
139958,Cc1nscc1C1CN1,-3.0306,89.07,-0.24261,-0.02132,0.22129,0.133694,31.502,-740.988552,-740.980017,-740.979073,-741.022769,9
139959,Cc1nscc1C1CO1,-1.8353,85.81,-0.24418,-0.02762,0.21656,0.120845,30.717,-760.87198,-760.863548,-760.862604,-760.906058,9
139960,C=CCc1csnc1C,-2.2562,95.22,-0.24199,-0.02296,0.21903,0.143736,33.728,-724.958203,-724.948889,-724.947945,-724.993952,9
139961,C#CCc1csnc1C,1.7171,90.62,-0.24628,-0.02518,0.2211,0.119773,33.095,-723.727732,-723.718704,-723.71776,-723.7623,9
139962,Cc1nscc1CC#N,0.9517,85.49,-0.26083,-0.03897,0.22186,0.109494,30.974,-739.834966,-739.826316,-739.825372,-739.869425,9
139963,Cc1nscc1CCN,2.5607,92.41,-0.23801,-0.02047,0.21754,0.156716,35.06,-742.214285,-742.204632,-742.203688,-742.249701,9
139964,Cc1nscc1C=CO,-2.119,93.76,-0.20829,-0.02553,0.18276,0.121101,32.363,-760.89613,-760.887364,-760.88642,-760.930592,9
139965,Cc1nscc1CC=O,0.0,86.43,-0.24719,-0.03552,0.21167,0.119594,31.914,-760.906285,-760.897182,-760.896238,-760.942288,9
139966,Cc1nscc1CCO,-2.7891,88.59,-0.23747,-0.01964,0.21783,0.144224,34.149,-762.093748,-762.084428,-762.083484,-762.128617,9
139967,Cc1nscc1C=NN,-2.8417,97.42,-0.21358,-0.03489,0.17869,0.121255,32.656,-757.051294,-757.042462,-757.041518,-757.085248,9
139968,Cc1nscc1C(=N)N,2.6997,88.21,-0.23745,-0.03499,0.20246,0.122129,32.682,-757.084777,-757.076114,-757.07517,-757.118693,9
139969,Cc1nscc1C=NO,1.6391,90.89,-0.23188,-0.04379,0.18809,0.108707,31.787,-776.914907,-776.906226,-776.905282,-776.948754,9
139970,Cc1nscc1C(N)=O,1.1128,83.11,-0.25407,-0.0435,0.21057,0.109937,31.812,-776.990732,-776.982155,-776.981211,-777.024678,9
139971,Cc1nscc1N1CC1,3.0438,90.46,-0.21551,-0.01767,0.19784,0.133052,31.643,-740.984721,-740.976208,-740.975264,-741.018542,9
139972,Cc1nscc1NC=N,-2.6689,88.65,-0.22454,-0.02441,0.20013,0.121834,32.261,-757.074452,-757.065688,-757.064743,-757.108384,9
139973,Cc1nscc1NC=O,-0.9886,85.16,-0.22944,-0.03046,0.19898,0.109757,30.965,-776.98167,-776.973142,-776.972198,-777.015614,9
139974,Cc1nscc1[N+](=O)[O-],2.1099,78.68,-0.28415,-0.09374,0.19041,0.085521,28.323,-812.811048,-812.803205,-812.802261,-812.84436,9
139975,C=COc1csnc1C,2.1921,91.18,-0.22453,-0.02644,0.19809,0.119599,32.453,-760.88176,-760.872733,-760.871789,-760.916661,9
139976,C=Cc1c(C)nsc1C,0.7198,99.84,-0.22393,-0.0322,0.19173,0.143649,34.612,-724.968581,-724.959048,-724.958104,-725.003792,9
139977,C#Cc1c(C)nsc1C,1.2069,96.05,-0.23386,-0.03698,0.19688,0.118702,30.345,-723.742375,-723.73435,-723.733406,-723.775245,9
139978,Cc1nsc(C)c1C#N,-2.3633,89.37,-0.26621,-0.05589,0.21032,0.108762,32.061,-739.848438,-739.839162,-739.838218,-739.884245,9
139979,Cc1nsc(C)c1CN,-3.1901,93.22,-0.23743,-0.01653,0.2209,0.156042,36.117,-742.219899,-742.209844,-742.2089,-742.255342,9
139980,Cc1nsc(C)c1C=O,-0.3909,88.73,-0.25559,-0.06348,0.19211,0.119639,32.722,-760.920353,-760.911097,-760.910152,-760.954876,9
139981,Cc1nsc(C)c1CO,-0.2551,89.62,-0.24344,-0.02249,0.22095,0.143322,35.407,-762.099804,-762.089862,-762.088918,-762.135288,9
139982,C=Cc1snc(C)c1Cl,-1.1937,100.61,-0.2415,-0.05999,0.18151,0.106393,32.561,-1145.280547,-1145.271412,-1145.270468,-1145.315633,9
139983,C#Cc1snc(C)c1Cl,0.5922,98.53,-0.24912,-0.06303,0.18609,0.08222,31.892,-1144.05001,-1144.041115,-1144.040171,-1144.084472,9
139984,C=Cc1snc(C)c1C,-1.353,99.81,-0.23331,-0.047,0.18631,0.143629,34.612,-724.968679,-724.959218,-724.958274,-725.003412,9
139985,C#Cc1snc(C)c1C,0.4552,97.68,-0.24093,-0.04779,0.19314,0.119115,34.198,-723.741561,-723.732126,-723.731182,-723.776053,9
139986,C=Cc1snc(C)c1N,0.9502,97.36,-0.20517,-0.04024,0.16493,0.132974,34.265,-741.018315,-741.00914,-741.008196,-741.05226,9
139987,C#Cc1snc(C)c1N,0.2354,95.49,-0.2093,-0.04097,0.16833,0.108511,34.015,-739.790493,-739.781357,-739.780413,-739.82432,9
139988,C=Cc1snc(C)c1O,1.3436,94.44,-0.22034,-0.04995,0.17039,0.11947,33.787,-760.895715,-760.886207,-760.885263,-760.931238,9
139989,C#Cc1snc(C)c1O,1.5428,90.99,-0.22731,-0.04866,0.17865,0.096085,32.689,-759.667704,-759.658766,-759.657822,-759.701663,9
139990,C=CCc1nc(C)ns1,1.5621,91.75,-0.25889,-0.03745,0.22144,0.132148,32.726,-741.022741,-741.013473,-741.012529,-741.058856,9
139991,C#CCc1nc(C)ns1,-1.1162,87.14,-0.26099,-0.03585,0.22514,0.107976,32.11,-739.792205,-739.78318,-739.782236,-739.82729,9
139992,Cc1nsc(CC#N)n1,2.0129,81.94,-0.27553,-0.05179,0.22374,0.097595,30.076,-755.896619,-755.887937,-755.886993,-755.931838,9
139993,Cc1nsc(CCN)n1,1.8679,89.09,-0.24476,-0.03247,0.21229,0.144998,34.116,-758.279883,-758.270177,-758.269233,-758.316203,9
139994,Cc1nsc(CC=O)n1,-0.8784,83.33,-0.25952,-0.05214,0.20738,0.108041,30.932,-776.970645,-776.961651,-776.960706,-777.006397,9
139995,Cc1nsc(CCO)n1,-0.7497,85.69,-0.25889,-0.03706,0.22183,0.132412,33.312,-778.159155,-778.149642,-778.148698,-778.195173,9
139996,Cc1nsc(CN)c1Cl,-1.9556,93.95,-0.24324,-0.03368,0.20956,0.118766,34.049,-1162.53035,-1162.520643,-1162.519699,-1162.56627,9
139997,Cc1nsc(C#N)c1C,-3.5175,90.61,-0.26688,-0.07053,0.19635,0.108874,32.01,-739.844184,-739.835132,-739.834188,-739.878501,9
139998,Cc1nsc(CN)c1C,-2.2797,93.49,-0.23393,-0.01714,0.21679,0.155967,36.154,-742.219986,-742.209909,-742.208965,-742.255448,9
139999,Cc1nsc(C#N)c1N,-4.0176,88.51,-0.22362,-0.05766,0.16596,0.097485,30.6,-755.894317,-755.885849,-755.884905,-755.92779,9
140000,Cc1nsc(CN)c1N,-2.8034,90.83,-0.19654,-0.01079,0.18575,0.145942,35.329,-758.271008,-758.26152,-758.260576,-758.305341,9
140001,Cc1nsc(CN)c1O,2.3841,87.21,-0.21736,-0.01447,0.20289,0.132498,34.913,-778.144725,-778.135021,-778.134077,-778.179752,9
140002,Cc1nsc(C=O)c1C,-3.0245,89.8,-0.25603,-0.07986,0.17617,0.119461,32.792,-760.916942,-760.907615,-760.906671,-760.951648,9
140003,Cc1nsc(CO)c1C,-0.4844,89.57,-0.24136,-0.02598,0.21538,0.143384,35.349,-762.099353,-762.08946,-762.088516,-762.134616,9
140004,Cc1nsc(C=O)c1N,-1.5054,87.82,-0.21813,-0.06832,0.14981,0.109193,32.372,-776.974733,-776.965898,-776.964954,-777.008338,9
140005,Cc1nsc(CO)c1N,-1.2268,86.86,-0.20902,-0.01828,0.19074,0.132424,35.194,-778.145925,-778.136132,-778.135188,-778.181112,9
140006,Cc1nsc(C2CC2)n1,2.1272,91.05,-0.24792,-0.03048,0.21744,0.133522,31.392,-741.018815,-741.010248,-741.009303,-741.053057,9
140007,Cc1nsc(C2CN2)n1,-2.3181,86.82,-0.25092,-0.03335,0.21757,0.122114,30.491,-757.056399,-757.047971,-757.047027,-757.090452,9
140008,Cc1nsc(C2CO2)n1,-0.7609,82.79,-0.26035,-0.04426,0.21609,0.10926,29.715,-776.935662,-776.927339,-776.926395,-776.969628,9
140009,C=C(C)c1nc(C)ns1,-1.7317,95.06,-0.24451,-0.06003,0.18448,0.131883,33.31,-741.03428,-741.025053,-741.024109,-741.069095,9
140010,CC(=O)c1nc(C)ns1,-0.7592,83.87,-0.27077,-0.08922,0.18155,0.107958,31.558,-776.984464,-776.975364,-776.97442,-777.019467,9
140011,Cc1nsc(N2CC2)n1,2.5111,88.11,-0.23375,-0.02176,0.21199,0.121737,30.534,-757.053749,-757.0453,-757.044356,-757.087864,9
140012,Cc1nsc([N+](=O)[O-])n1,2.8527,74.66,-0.29591,-0.12075,0.17516,0.073437,27.517,-828.861907,-828.853947,-828.853002,-828.895682,9
140013,C=CN1C(C)=N[SH]=C1[NH],-1.0281,90.69,-0.21493,-0.0126,0.20233,0.121498,32.362,-757.066106,-757.057491,-757.056546,-757.099688,9
140014,C=Cc1c(C)nsc1O,-1.1432,91.8,-0.21643,-0.02498,0.19145,0.120251,33.501,-760.892398,-760.883266,-760.882322,-760.926468,9
140015,C#Cc1c(C)nsc1O,-0.0907,88.62,-0.2259,-0.02358,0.20232,0.095873,33.02,-759.663274,-759.654236,-759.653292,-759.697181,9
140016,Cc1nsc(O)c1CN,-0.5957,86.14,-0.23061,-0.00634,0.22427,0.132691,34.994,-778.143112,-778.133431,-778.132487,-778.177861,9
140017,C=COc1nc(C)ns1,1.3776,88.62,-0.24016,-0.02882,0.21134,0.10828,31.302,-776.951509,-776.942625,-776.941681,-776.986359,9
140018,C=Cn1c(C)nsc1=O,-1.5529,85.56,-0.23571,-0.02277,0.21294,0.109318,31.312,-776.972241,-776.963735,-776.962791,-777.005872,9
140019,CC1=C2[N]CCN2S[N]1,-1.3386,88.27,-0.20024,-0.04694,0.1533,0.122806,29.657,-757.050088,-757.042096,-757.041152,-757.083026,9
140020,Cc1nsnc1C1CC1,1.8522,89.71,-0.2401,-0.04309,0.19701,0.133375,31.312,-741.008509,-740.99999,-740.999046,-741.042947,9
140021,Cc1nsnc1C1CN1,2.0595,85.92,-0.24703,-0.04651,0.20052,0.122044,30.375,-757.043487,-757.035087,-757.034143,-757.077873,9
140022,Cc1nsnc1C1CO1,-0.6141,81.97,-0.25735,-0.05624,0.20111,0.109211,29.583,-776.924188,-776.915876,-776.914932,-776.958642,9
140023,C=CCc1nsnc1C,2.185,90.83,-0.25229,-0.04599,0.2063,0.132189,32.597,-741.015568,-741.006489,-741.005545,-741.050604,9
140024,C#CCc1nsnc1C,-1.7758,86.27,-0.2572,-0.04821,0.20899,0.108122,31.979,-739.783333,-739.774467,-739.773523,-739.817844,9
140025,Cc1nsnc1CC#N,0.9303,81.1,-0.27226,-0.0626,0.20966,0.09778,29.885,-755.889839,-755.881337,-755.880393,-755.924255,9
140026,Cc1nsnc1CCN,2.3792,87.75,-0.24242,-0.04338,0.19904,0.145496,33.778,-758.27165,-758.262362,-758.261417,-758.306406,9
140027,Cc1nsnc1CC=O,0.7745,81.98,-0.25644,-0.05793,0.19851,0.107706,30.904,-776.960671,-776.951628,-776.950684,-776.997214,9
140028,Cc1nsnc1CCO,1.0781,83.92,-0.25381,-0.04939,0.20442,0.13272,33.042,-778.151639,-778.142501,-778.141557,-778.186286,9
140029,Cc1nsnc1N1CC1,2.5924,86.53,-0.22885,-0.03841,0.19044,0.121638,30.421,-757.044997,-757.036651,-757.035706,-757.078821,9
140030,Cc1nsnc1[N+](=O)[O-],2.3275,74.06,-0.29587,-0.10829,0.18758,0.073643,27.276,-828.857828,-828.850083,-828.849139,-828.891524,9
140031,C=COc1nsnc1C,-1.5281,85.57,-0.24421,-0.05262,0.19159,0.107781,31.303,-776.935826,-776.926875,-776.925931,-776.971212,9
140032,C=CN1[SH]=NC(C)=C1[NH],-1.6996,92.55,-0.20723,-0.04983,0.1574,0.12028,32.88,-757.04028,-757.031226,-757.030282,-757.074588,9
140033,C=Cn1snc(C)c1=O,0.3735,87.61,-0.22465,-0.06033,0.16432,0.108129,31.816,-776.947192,-776.938265,-776.937321,-776.981557,9
140034,CC1NS(=O)(=O)C1(C)C,-4.6231,81.1,-0.26292,0.04893,0.31185,0.165438,37.876,-800.36925,-800.35924,-800.358296,-800.403658,9
140035,C=CC1C(C)NS1(=O)=O,3.9631,79.86,-0.26537,-0.00095,0.26442,0.142705,34.748,-799.146824,-799.137384,-799.136439,-799.182155,9
140036,C#CC1C(C)NS1(=O)=O,-3.5552,78.38,-0.26699,-0.00477,0.26222,0.118566,34.166,-797.916816,-797.907597,-797.906652,-797.951194,9
140037,CC1NS(=O)(=O)C1(C)N,-3.7999,78.52,-0.24669,0.04161,0.2883,0.154302,37.665,-816.419109,-816.409039,-816.408095,-816.454204,9
140038,CC1NS(=O)(=O)C1C#N,1.4321,73.0,-0.28858,-0.02717,0.26141,0.10824,32.126,-814.018919,-814.010071,-814.009126,-814.053048,9
140039,CC1NS(=O)(=O)C1CN,-3.5909,77.85,-0.24314,0.04675,0.28989,0.155993,35.867,-816.406246,-816.396752,-816.395808,-816.440399,9
140040,CC1NS(=O)(=O)C1(C)O,-4.354,75.11,-0.25982,0.03387,0.29369,0.14151,36.778,-836.294257,-836.284452,-836.283508,-836.328643,9
140041,CC1NS(=O)(=O)C1C=O,1.6927,72.01,-0.27552,-0.05282,0.2227,0.118557,32.947,-835.091567,-835.082312,-835.081368,-835.127666,9
140042,CC1NS(=O)(=O)C1CO,2.533,73.97,-0.27056,0.04052,0.31108,0.143582,34.624,-836.289511,-836.280372,-836.279428,-836.323376,9
140043,C=C1NS(=O)(=O)C2CC12,3.6887,78.68,-0.23184,0.0054,0.23724,0.120917,31.346,-797.954873,-797.946943,-797.945999,-797.987417,9
140044,CC1NS(=O)(=O)C2CC12,-4.8527,77.43,-0.26037,0.05268,0.31305,0.144635,32.845,-799.158771,-799.150413,-799.149469,-799.191625,9
140045,CC1=NS(=O)(=O)C2CN12,-4.82,73.04,-0.28255,-0.04458,0.23797,0.108673,30.162,-814.008488,-814.000446,-813.999502,-814.041338,9
140046,C=C1NS(=O)(=O)C2NC12,-3.5742,75.19,-0.24282,-0.00903,0.23379,0.109179,30.781,-813.9935,-813.985459,-813.984515,-814.026359,9
140047,CC1NS(=O)(=O)C2NC12,-4.4364,73.82,-0.26915,0.04857,0.31772,0.133171,32.035,-815.198446,-815.190178,-815.189234,-815.231291,9
140048,C=C1NS(=O)(=O)C2OC12,-3.9143,71.5,-0.25324,-0.02268,0.23056,0.096437,29.913,-833.869812,-833.862004,-833.86106,-833.902388,9
140049,CC1NS(=O)(=O)C2OC12,-4.4017,70.6,-0.2659,0.04406,0.30996,0.11991,31.628,-835.074508,-835.066185,-835.065241,-835.107533,9
140050,CC1=CS(=O)(=O)NC1C,5.7502,80.45,-0.26402,-0.02256,0.24146,0.143216,34.71,-799.176004,-799.166734,-799.16579,-799.210505,9
140051,C=C1CS(=O)(=O)NC1C,-4.1128,79.62,-0.26914,-0.01629,0.25285,0.143494,34.124,-799.168727,-799.159826,-799.158882,-799.203111,9
140052,CC1=NS(=O)(=O)C=C1N,7.6485,76.77,-0.24301,-0.07571,0.1673,0.108391,33.053,-814.036618,-814.027897,-814.026952,-814.069862,9
140053,CC1NS(=O)(=O)C=C1N,7.0979,76.98,-0.23418,0.00195,0.23613,0.132546,34.686,-815.230154,-815.22107,-815.220126,-815.264186,9
140054,CC1NS(=O)(=O)CC1N,-5.2557,77.47,-0.25665,0.04919,0.30584,0.156521,35.33,-816.419639,-816.410396,-816.409452,-816.454168,9
140055,C=C1NS(=O)(=O)CC1=O,-1.7781,72.81,-0.25532,-0.08249,0.17283,0.095972,30.905,-833.917986,-833.909782,-833.908837,-833.951273,9
140056,CC1NS(=O)(=O)CC1=O,-2.0912,70.55,-0.26657,-0.05461,0.21196,0.119631,32.464,-835.121547,-835.112891,-835.111947,-835.155465,9
140057,CC1NS(=O)(=O)CC1O,-5.0015,73.2,-0.26648,0.03266,0.29914,0.143527,34.84,-836.301578,-836.292421,-836.291476,-836.335573,9
140058,C=C1C=CCS(=O)(=O)N1,2.973,82.89,-0.23168,-0.04353,0.18815,0.120911,31.805,-797.974705,-797.966577,-797.965632,-798.007447,9
140059,CC1=CC(C)=NS1(=O)=O,-3.0491,80.19,-0.27818,-0.08367,0.19451,0.118966,33.104,-797.988371,-797.97928,-797.978336,-798.022254,9
140060,CC1=CC(C)NS1(=O)=O,-3.5359,80.77,-0.26041,-0.01835,0.24206,0.143011,34.882,-799.177935,-799.168443,-799.167499,-799.21338,9
140061,CC1C=CCS(=O)(=O)N1,-3.3714,78.85,-0.26945,-0.0033,0.26615,0.144548,33.462,-799.173065,-799.164452,-799.163508,-799.206275,9
140062,CC1=NS(=O)(=O)C(C)=N1,-2.159,75.95,-0.28801,-0.09669,0.19132,0.10697,32.336,-814.044778,-814.035735,-814.034791,-814.078748,9
140063,C=C1NS(=O)(=O)C=CO1,-2.8951,74.31,-0.23772,-0.03307,0.20465,0.096682,30.357,-833.887832,-833.879918,-833.878974,-833.920642,9
140064,C=C1NS(=O)(=O)C(=C)O1,2.3357,77.34,-0.23428,-0.03084,0.20344,0.095415,31.436,-833.884326,-833.875998,-833.875054,-833.917661,9
140065,C=C1NS(=O)(=O)CCO1,-1.7593,75.2,-0.22762,0.01943,0.24705,0.12034,31.971,-835.095153,-835.086815,-835.085871,-835.128688,9
140066,C=C1OC(C)=NS1(=O)=O,-4.1017,74.06,-0.27428,-0.05611,0.21817,0.095543,30.86,-833.913648,-833.905146,-833.904202,-833.947327,9
140067,C[C]1[N]S(=O)(=O)CN1O,6.2053,71.37,-0.26513,-0.03113,0.234,0.107405,32.415,-851.120005,-851.111158,-851.110214,-851.153909,9
140068,CC1=NS(=O)(=O)C(=O)N1,-7.1185,68.62,-0.275,-0.07711,0.19789,0.084781,30.163,-849.999422,-849.990999,-849.990054,-850.032927,9
140069,C=C1NS(=O)(=O)N2CC12,4.3335,74.87,-0.24219,-0.00722,0.23497,0.109418,30.226,-813.996196,-813.988526,-813.987582,-814.028433,9
140070,CC1NS(=O)(=O)N2CC12,-5.6244,73.69,-0.27014,0.05508,0.32522,0.133197,31.727,-815.200791,-815.192669,-815.191725,-815.233417,9
140071,C=C1NS(=O)(=O)NC1=C,-3.3861,78.16,-0.22971,-0.04094,0.18877,0.108373,32.293,-814.01906,-814.010644,-814.0097,-814.052781,9
140072,CC1=NS(=O)(=O)N=C1C,-7.1962,75.16,-0.30742,-0.10364,0.20378,0.107525,32.055,-814.046868,-814.038086,-814.037142,-814.080471,9
140073,C=C1NS(=O)(=O)N=C1C,-5.6257,78.6,-0.2529,-0.07957,0.17333,0.108078,32.148,-814.039537,-814.030953,-814.030009,-814.072951,9
140074,C=C1NS(=O)(=O)NC1C,-3.7535,76.31,-0.23401,0.00841,0.24242,0.132329,33.604,-815.223037,-815.214288,-815.213344,-815.25677,9
140075,CC1NS(=O)(=O)NC1C,-5.5677,76.2,-0.27032,0.0502,0.32052,0.156316,35.074,-816.427759,-816.418659,-816.417715,-816.461649,9
140076,C=C1NS(=O)(=O)NC1=O,-1.3975,69.05,-0.2627,-0.0628,0.1999,0.085123,30.199,-849.986369,-849.978272,-849.977328,-850.019705,9
140077,CC1=NS(=O)(=O)NC1=O,-2.7915,67.69,-0.28932,-0.10139,0.18793,0.084371,30.324,-849.999641,-849.991169,-849.990225,-850.033537,9
140078,CC1NS(=O)(=O)NC1=O,1.6891,66.97,-0.27511,-0.01501,0.2601,0.109157,31.486,-851.192565,-851.184131,-851.183187,-851.226164,9
140079,C=C1C=CNS(=O)(=O)N1,2.1594,79.34,-0.21396,-0.03086,0.1831,0.109306,31.67,-814.023425,-814.015317,-814.014373,-814.056087,9
140080,CC1C=CNS(=O)(=O)N1,3.3461,76.02,-0.22941,0.0104,0.23981,0.132764,33.282,-815.221464,-815.21288,-815.211936,-815.254583,9
140081,C=C1NS(=O)(=O)N=CO1,4.3888,69.92,-0.25362,-0.05208,0.20154,0.085603,28.913,-849.956214,-849.948605,-849.94766,-849.988739,9
140082,CC1NS(=O)(=O)OC1C,-5.552,73.18,-0.27456,0.04647,0.32103,0.143564,34.129,-836.312234,-836.303178,-836.302234,-836.346631,9
140083,C=C1C=NOS(=O)(=O)N1,4.8856,71.54,-0.25978,-0.07859,0.18119,0.084464,29.526,-849.90978,-849.902062,-849.901118,-849.942213,9
140084,CC1C=NOS(=O)(=O)N1,5.651,69.15,-0.28285,-0.03915,0.2437,0.107864,31.212,-851.110808,-851.1026,-851.101655,-851.1437,9
140085,CC1OC1c1cccs1,-0.3236,89.97,-0.22588,-0.0157,0.21018,0.132874,31.463,-744.819753,-744.811359,-744.810415,-744.853735,9
140086,CC1OC1c1ccns1,2.0564,85.26,-0.25718,-0.03682,0.22036,0.121347,30.221,-760.870992,-760.862783,-760.861839,-760.904897,9
140087,CC1OC1c1ccsc1,-0.1145,89.43,-0.23121,-0.01233,0.21888,0.13282,31.46,-744.820558,-744.812209,-744.811264,-744.854426,9
140088,CC1OC1c1ccsn1,1.1488,86.27,-0.24833,-0.03689,0.21144,0.121097,30.307,-760.870628,-760.862466,-760.861522,-760.904462,9
140089,CC1OC1c1cncs1,-1.3729,85.67,-0.24041,-0.03039,0.21002,0.121314,30.325,-760.873673,-760.865412,-760.864468,-760.907717,9
140090,CC1OC1c1cnns1,-3.6064,81.99,-0.25907,-0.05965,0.19942,0.108821,29.677,-776.898345,-776.890156,-776.889212,-776.932294,9
140091,CC1OC1c1cnsc1,1.3826,85.28,-0.24915,-0.03554,0.21361,0.121293,30.221,-760.870232,-760.862067,-760.861123,-760.904062,9
140092,CC1OC1c1cnsn1,1.5368,81.07,-0.26253,-0.05893,0.2036,0.109614,29.116,-776.925091,-776.917111,-776.916166,-776.958755,9
140093,CC1OC1c1cscn1,0.3183,85.43,-0.24198,-0.02906,0.21292,0.121224,30.354,-760.877352,-760.869171,-760.868226,-760.91111,9
140094,CC1OC1c1csnn1,1.7434,81.85,-0.26106,-0.05982,0.20124,0.108709,29.729,-776.90099,-776.892853,-776.891909,-776.934772,9
140095,CC1OC1c1nccs1,-1.2113,87.53,-0.24111,-0.03433,0.20678,0.121289,30.385,-760.875044,-760.866832,-760.865887,-760.908919,9
140096,CC1OC1c1ncns1,1.2846,82.49,-0.26825,-0.05477,0.21348,0.109836,29.107,-776.928979,-776.920962,-776.920018,-776.962698,9
140097,CC1OC1c1ncsn1,1.2883,81.82,-0.26158,-0.05196,0.20962,0.109587,29.165,-776.929474,-776.921483,-776.920539,-776.963185,9
140098,CC1OC1c1nncs1,-1.6056,81.55,-0.26638,-0.0449,0.22148,0.109069,29.532,-776.906958,-776.89884,-776.897896,-776.940771,9
140099,CC1OC1CNC(N)=S,-1.7878,90.83,-0.20552,0.00032,0.20584,0.15574,37.228,-779.320438,-779.309951,-779.309007,-779.35808,9
140100,CC1OC1(C)S(C)(=O)=O,2.0483,79.37,-0.2665,0.04155,0.30805,0.150731,38.472,-820.230845,-820.220138,-820.219194,-820.266711,9
140101,CC1OC1CS(C)(=O)=O,-1.391,80.36,-0.27366,0.04793,0.32159,0.151515,37.102,-820.22211,-820.211642,-820.210698,-820.259089,9
140102,CC1OC1(C)S(N)(=O)=O,4.3445,74.95,-0.2787,0.04375,0.32245,0.140203,37.834,-836.283688,-836.273307,-836.272363,-836.319109,9
140103,CC1OC1CS(N)(=O)=O,-1.6168,74.04,-0.2728,0.05426,0.32706,0.141235,36.414,-836.280887,-836.270819,-836.269875,-836.316701,9
140104,C=CS(=O)(=O)C1OC1C,2.3405,77.78,-0.27863,-0.04028,0.23835,0.128409,35.164,-818.9994,-818.989559,-818.988615,-819.035124,9
140105,C#CS(=O)(=O)C1OC1C,2.8978,74.85,-0.29022,-0.03353,0.25669,0.104625,34.257,-817.753221,-817.743522,-817.742578,-817.788728,9
140106,CC1OC1S(=O)(=O)NN,-2.14,72.28,-0.26788,0.02982,0.2977,0.130348,35.883,-852.289076,-852.279124,-852.27818,-852.324458,9
140107,CC1OC2=C1N[SH]=C2[NH],1.9166,87.26,-0.20653,-0.03516,0.17137,0.109355,31.099,-776.86218,-776.853896,-776.852952,-776.895447,9
140108,C=C1OC2CC1S2(=O)=O,-2.2299,76.77,-0.23433,-0.00689,0.22744,0.108762,29.52,-817.814292,-817.806843,-817.805899,-817.846211,9
140109,CC1OC2CC12.[O][S]=O,1.0876,75.17,-0.23761,-0.12169,0.11592,0.127442,34.508,-819.010402,-818.999614,-818.99867,-819.050891,9
140110,C=C1OC2CC2S1(=O)=O,-4.1043,74.57,-0.25083,-0.01927,0.23156,0.108008,30.325,-817.810066,-817.802211,-817.801267,-817.842746,9
140111,CC1OC2CC2S1(=O)=O,-2.5136,74.85,-0.27047,0.03394,0.30441,0.131316,32.213,-819.02407,-819.015674,-819.01473,-819.057083,9
140112,CC1Oc2ccsc2O1,-0.6226,81.91,-0.18787,-0.00281,0.18506,0.109867,29.443,-780.753678,-780.74593,-780.744986,-780.786391,9
140113,Cc1scc2c1OC2C,1.185,91.87,-0.20784,-0.00564,0.2022,0.132474,32.564,-744.797471,-744.788708,-744.787764,-744.831242,9
140114,Cc1snc2c1OC2C,0.6425,87.69,-0.22449,-0.02822,0.19627,0.120633,31.612,-760.844966,-760.836278,-760.835334,-760.879002,9
140115,CC1Oc2c1csc2N,1.2855,88.4,-0.19422,0.00012,0.19434,0.121422,32.491,-760.838426,-760.829774,-760.82883,-760.871869,9
140116,CC1Oc2c1csc2O,-0.9369,84.05,-0.20898,-0.00631,0.20267,0.108694,31.528,-780.71289,-780.704417,-780.703473,-780.746187,9
140117,CC1Oc2cscc2O1,-1.6774,83.05,-0.2071,0.0012,0.2083,0.1103,29.199,-780.768296,-780.760719,-780.759774,-780.800929,9
140118,Cc1scc2c1C(C)O2,-0.6626,91.13,-0.20783,-0.00454,0.20329,0.13227,32.7,-744.798013,-744.789184,-744.78824,-744.832102,9
140119,CC1Oc2csc(N)c21,-0.2527,88.04,-0.19038,0.00873,0.19911,0.121393,32.717,-760.842804,-760.834154,-760.83321,-760.876178,9
140120,CC1Oc2csc(O)c21,0.4085,83.48,-0.20287,-0.00534,0.19753,0.108787,31.656,-780.718624,-780.710094,-780.70915,-780.752064,9
140121,CC1(O)C2NC(=S)NC21,4.966,86.56,-0.20525,0.00072,0.20597,0.133763,33.79,-778.131147,-778.122224,-778.121279,-778.164895,9
140122,Cc1snc2c1C(C)O2,-1.0036,86.42,-0.22874,-0.02367,0.20507,0.120808,31.476,-760.854837,-760.846153,-760.845209,-760.889318,9
140123,CC1Oc2nsc(N)c21,-0.4904,83.37,-0.21893,-0.00729,0.21164,0.110211,31.425,-776.902911,-776.894581,-776.893637,-776.935924,9
140124,CC1(O)CC1NC(N)=S,-1.3721,89.9,-0.19951,-0.00089,0.19862,0.155253,38.461,-779.322467,-779.312141,-779.311196,-779.358189,9
140125,CC1OCC1NC(N)=S,0.2283,89.5,-0.20746,-0.0037,0.20376,0.156356,36.257,-779.322852,-779.312695,-779.311751,-779.359609,9
140126,CC1(O)CC1S(C)(=O)=O,-1.5263,79.54,-0.26453,0.05131,0.31584,0.151423,38.43,-820.22801,-820.217628,-820.216684,-820.263459,9
140127,CC1OCC1S(C)(=O)=O,-0.9188,78.23,-0.25865,0.0414,0.30005,0.152915,35.889,-820.221904,-820.211979,-820.211035,-820.257328,9
140128,CC1(O)CC1S(N)(=O)=O,0.6087,75.51,-0.25104,0.04863,0.29967,0.141304,37.189,-836.286573,-836.276855,-836.27591,-836.320961,9
140129,CC1OCC1S(N)(=O)=O,0.2097,73.77,-0.25794,0.05166,0.3096,0.1423,35.319,-836.278405,-836.268688,-836.267744,-836.31356,9
140130,Cc1occ2ccsc12,0.1301,89.93,-0.19079,-0.01601,0.17478,0.111085,28.979,-743.650708,-743.643094,-743.64215,-743.683375,9
140131,C=C1OCc2ccsc21,1.9617,92.55,-0.20326,-0.03423,0.16903,0.11133,28.387,-743.641572,-743.634342,-743.633398,-743.673549,9
140132,CC1OCc2ccsc21,-1.1314,88.81,-0.22281,-0.01095,0.21186,0.134379,30.3,-744.838412,-744.830439,-744.829495,-744.871527,9
140133,C=C1OCc2cnsc21,-0.696,87.67,-0.2217,-0.05468,0.16702,0.099812,27.15,-759.689313,-759.682268,-759.681324,-759.721211,9
140134,CC1OCc2cnsc21,1.304,84.11,-0.24522,-0.03236,0.21286,0.122909,29.052,-760.887666,-760.879885,-760.878941,-760.92072,9
140135,C=C1OCc2cscc21,-1.3076,92.39,-0.20792,-0.03274,0.17518,0.111189,28.484,-743.641854,-743.63462,-743.633676,-743.673893,9
140136,CC1(O)Cc2cscc21,-1.8184,90.72,-0.2301,-0.01193,0.21817,0.132489,32.787,-744.804191,-744.795838,-744.794893,-744.8371,9
140137,CC1OCc2cscc21,-0.4073,89.28,-0.23469,-0.01461,0.22008,0.134319,30.347,-744.840189,-744.83229,-744.831346,-744.873146,9
140138,C=C1OCc2csnc21,-1.0496,88.65,-0.21799,-0.05203,0.16596,0.099623,27.253,-759.691469,-759.684448,-759.683503,-759.723349,9
140139,CC1(O)Cc2csnc21,1.8922,86.47,-0.2473,-0.03374,0.21356,0.12074,31.76,-760.853833,-760.845588,-760.844644,-760.88671,9
140140,CC1OCc2csnc21,-0.465,85.13,-0.24423,-0.03601,0.20822,0.122646,29.234,-760.891631,-760.883894,-760.88295,-760.924513,9
140141,Cc1occ2ncsc12,0.7462,86.05,-0.20709,-0.03216,0.17493,0.099574,27.819,-759.7055,-759.698085,-759.697141,-759.738031,9
140142,C=C1OCc2ncsc21,1.1769,88.3,-0.21326,-0.04933,0.16393,0.099724,27.296,-759.695009,-759.687954,-759.687009,-759.726886,9
140143,CC1OCc2ncsc21,-0.4277,84.77,-0.23427,-0.02971,0.20456,0.122838,29.203,-760.892652,-760.884863,-760.883919,-760.92563,9
140144,C=C1OCc2nnsc21,-1.8321,84.93,-0.23298,-0.07809,0.15489,0.087232,26.728,-775.71698,-775.709943,-775.708999,-775.748873,9
140145,CC1OCc2nnsc21,2.3194,81.28,-0.25558,-0.06052,0.19506,0.110335,28.663,-776.916148,-776.908368,-776.907424,-776.949194,9
140146,C=C1OCc2nscc21,-0.0954,88.21,-0.21834,-0.05135,0.16699,0.09949,27.358,-759.692466,-759.685429,-759.684485,-759.724356,9
140147,CC1(O)Cc2nscc21,-3.016,86.31,-0.24817,-0.03357,0.2146,0.120761,31.72,-760.854747,-760.846562,-760.845618,-760.887545,9
140148,CC1OCc2nscc21,0.7714,85.02,-0.24468,-0.03601,0.20867,0.12261,29.242,-760.891453,-760.883726,-760.882782,-760.92434,9
140149,C=C1OCc2nsnc21,0.3763,84.68,-0.22931,-0.07398,0.15533,0.087876,26.223,-775.742576,-775.735728,-775.734784,-775.774328,9
140150,CC1(O)Cc2nsnc21,3.3566,82.16,-0.25981,-0.05866,0.20115,0.108945,30.793,-776.90355,-776.89546,-776.894515,-776.936316,9
140151,CC1OCc2nsnc21,0.9315,80.9,-0.25547,-0.06028,0.19519,0.110911,28.211,-776.943278,-776.935707,-776.934763,-776.976074,9
140152,Cc1occ2sccc12,-0.7362,90.74,-0.19063,-0.01502,0.17561,0.111099,28.988,-743.650557,-743.642987,-743.642043,-743.683033,9
140153,C=C1OCc2sccc21,-1.7018,91.93,-0.20466,-0.02393,0.18073,0.111348,28.393,-743.640668,-743.633421,-743.632477,-743.672675,9
140154,CC1OCc2sccc21,0.6338,88.92,-0.22288,-0.01156,0.21132,0.134334,30.326,-744.838235,-744.830242,-744.829298,-744.871369,9
140155,Cc1occ2scnc12,0.1592,87.04,-0.20678,-0.03063,0.17615,0.099681,27.815,-759.706386,-759.699049,-759.698105,-759.73859,9
140156,C=C1OCc2scnc21,2.0911,88.29,-0.21044,-0.03915,0.17129,0.099809,27.257,-759.693727,-759.686654,-759.68571,-759.725637,9
140157,CC1OCc2scnc21,-1.1336,85.04,-0.23424,-0.03015,0.20409,0.122805,29.234,-760.892737,-760.884917,-760.883973,-760.925743,9
140158,C=C1OCc2sncc21,0.3538,87.13,-0.21778,-0.0427,0.17508,0.099783,27.185,-759.688875,-759.681813,-759.680869,-759.720795,9
140159,CC1OCc2sncc21,1.3562,84.26,-0.24582,-0.03287,0.21295,0.122829,29.093,-760.887608,-760.879804,-760.87886,-760.92069,9
140160,C=C1OCc2snnc21,0.1497,84.87,-0.22563,-0.06861,0.15702,0.087164,26.815,-775.716135,-775.709044,-775.708099,-775.748085,9
140161,CC1OCc2snnc21,1.0433,81.6,-0.25564,-0.06091,0.19473,0.110258,28.715,-776.916411,-776.908593,-776.907649,-776.949493,9
140162,C#Cc1cc(Cl)c(C)o1,-0.4688,90.91,-0.2171,-0.02895,0.18815,0.096974,31.242,-805.016274,-805.007602,-805.006658,-805.050323,9
140163,Cc1oc(C#N)cc1Cl,3.6603,83.64,-0.24621,-0.05312,0.19309,0.086782,28.997,-821.118214,-821.109937,-821.108993,-821.15212,9
140164,C=Cc1coc(C)c1Cl,-0.1933,89.01,-0.21569,-0.02433,0.19136,0.120884,30.051,-806.24443,-806.236229,-806.235285,-806.277971,9
140165,C#Cc1coc(C)c1Cl,-0.7924,85.38,-0.22501,-0.01519,0.20982,0.097117,31.266,-805.013835,-805.00515,-805.004206,-805.047881,9
140166,C=Cc1cc(Cl)c(C)o1,-0.723,95.08,-0.2068,-0.03317,0.17363,0.120838,32.027,-806.250324,-806.241345,-806.240401,-806.285034,9
140167,Cc1oc(C)c(Cl)c1C,-1.4506,88.71,-0.20672,0.01709,0.22381,0.14316,35.162,-807.465559,-807.455438,-807.454494,-807.501343,9
140168,Cc1oc(C)c(Cl)c1Cl,0.0,89.02,-0.21972,0.00078,0.2205,0.1063,32.827,-1227.77307,-1227.763524,-1227.76258,-1227.808661,9
140169,Cc1oc(C)c(Cl)c1N,1.0704,85.57,-0.18992,0.01882,0.20874,0.132214,35.024,-823.509281,-823.49921,-823.498266,-823.545002,9
140170,Cc1oc(C)c(Cl)c1O,0.1547,81.78,-0.20076,0.01401,0.21477,0.119882,33.898,-843.387083,-843.37739,-843.376445,-843.422145,9
140171,C=Cc1c(Cl)coc1C,-1.6045,87.93,-0.21703,-0.01928,0.19775,0.121248,31.866,-806.24314,-806.234331,-806.233386,-806.277486,9
140172,C#Cc1c(Cl)coc1C,-1.7794,85.05,-0.22423,-0.01349,0.21074,0.097061,31.304,-805.014411,-805.005736,-805.004792,-805.048408,9
140173,Cc1occ(Cl)c1C#N,-1.8335,79.13,-0.24958,-0.03563,0.21395,0.086928,29.022,-821.118858,-821.110585,-821.109641,-821.152697,9
140174,Cc1occ(Cl)c1CN,0.9886,83.48,-0.21565,0.01034,0.22599,0.133989,33.215,-823.494212,-823.484944,-823.484,-823.529217,9
140175,Cc1occ(Cl)c1C=O,0.2217,78.69,-0.2421,-0.05595,0.18615,0.097677,29.778,-842.193749,-842.185284,-842.184339,-842.227674,9
140176,Cc1occ(Cl)c1CO,2.8294,79.67,-0.22616,0.00389,0.23005,0.121081,32.538,-843.372477,-843.363246,-843.362302,-843.407544,9
140177,Cc1occ(C#N)c1Cl,4.5528,79.3,-0.24881,-0.03864,0.21017,0.086967,29.003,-821.117857,-821.109574,-821.10863,-821.151721,9
140178,Cc1occ(CN)c1Cl,-0.0286,83.15,-0.21977,0.00983,0.2296,0.133722,33.331,-823.494148,-823.484692,-823.483747,-823.529505,9
140179,Cc1occc(=O)c1Cl,-2.8615,79.38,-0.24732,-0.04456,0.20276,0.098365,29.308,-842.198678,-842.190453,-842.189509,-842.233037,9
140180,Cc1occ(C=O)c1Cl,-3.1433,78.73,-0.24049,-0.05678,0.18371,0.097569,29.801,-842.19171,-842.183128,-842.182184,-842.22594,9
140181,Cc1occ(CO)c1Cl,1.2163,79.65,-0.22477,0.00449,0.22926,0.121152,32.487,-843.373788,-843.364555,-843.363611,-843.408823,9
140182,C=C1OC=CCS1(=O)=O,3.3342,76.41,-0.24495,-0.0317,0.21325,0.108187,30.814,-817.830308,-817.822223,-817.821279,-817.863123,9
140183,C=C1OCC=CS1(=O)=O,-4.7707,77.22,-0.26857,-0.03824,0.23033,0.107924,30.866,-817.820177,-817.811999,-817.811055,-817.85318,9
140184,C=C1OCCCS1(=O)=O,4.019,77.94,-0.24863,-0.01342,0.23521,0.132149,32.391,-819.03421,-819.025713,-819.024769,-819.067557,9
140185,CC1(O)C=CCS1(=O)=O,-0.8241,76.08,-0.27432,-0.01823,0.25609,0.129971,34.629,-819.053446,-819.044277,-819.043332,-819.087896,9
140186,CC1(O)CC=CS1(=O)=O,-2.244,75.96,-0.2741,-0.03134,0.24276,0.130465,34.331,-819.053526,-819.044588,-819.043644,-819.086938,9
140187,CC1(O)CCCS1(=O)=O,-1.5931,77.75,-0.26778,0.04962,0.3174,0.154506,35.847,-820.266476,-820.257184,-820.25624,-820.300405,9
140188,CC1OC=CCS1(=O)=O,-3.1065,76.13,-0.24526,0.00896,0.25422,0.131409,32.846,-819.045831,-819.037111,-819.036167,-819.079268,9
140189,C=C1CS(=O)(=O)C(C)O1,-2.2898,79.12,-0.24096,0.0043,0.24526,0.130151,33.73,-819.045648,-819.036615,-819.035671,-819.079881,9
140190,C=CC1OC(C)S1(=O)=O,-1.2449,80.0,-0.26293,-0.02487,0.23806,0.129363,34.242,-819.020572,-819.011017,-819.010073,-819.055605,9
140191,CC1OC(C)(C)S1(=O)=O,0.9151,79.56,-0.27887,0.03247,0.31134,0.151666,37.572,-820.244201,-820.233908,-820.232964,-820.27922,9
140192,C#CC1OC(C)S1(=O)=O,0.2898,77.71,-0.27429,-0.02636,0.24793,0.105175,33.598,-817.783122,-817.773749,-817.772805,-817.817863,9
140193,CC1OCC=CS1(=O)=O,-4.4866,77.81,-0.26206,-0.03099,0.23107,0.13122,32.864,-819.037534,-819.028814,-819.02787,-819.070939,9
140194,C=C1COC(C)S1(=O)=O,-0.3525,78.43,-0.26984,-0.03693,0.23291,0.130648,33.541,-819.029912,-819.020852,-819.019908,-819.064424,9
140195,CC1OCCCS1(=O)=O,3.991,77.78,-0.256,0.05193,0.30793,0.155374,34.359,-820.248332,-820.239399,-820.238455,-820.281729,9
140196,Cc1oc(CN)cc1Cl,1.7668,85.08,-0.21516,0.00771,0.22287,0.133572,33.344,-823.497554,-823.488097,-823.487152,-823.533019,9
140197,C=C1OC=CNS1(=O)=O,3.1371,72.7,-0.22136,-0.01843,0.20293,0.096251,31.021,-833.87845,-833.870231,-833.869287,-833.911277,9
140198,C=C1OCCNS1(=O)=O,-4.3315,74.16,-0.26633,-0.01873,0.2476,0.12108,31.453,-835.084406,-835.076269,-835.075325,-835.11713,9
140199,CC1(O)C=CNS1(=O)=O,1.8843,72.15,-0.2481,-0.01243,0.23567,0.118353,34.395,-835.100965,-835.091694,-835.09075,-835.135299,9
140200,CC1(O)CCNS1(=O)=O,2.5394,73.61,-0.2751,0.04583,0.32093,0.143306,35.088,-836.311301,-836.302203,-836.301259,-836.344995,9
140201,CC1OC=CNS1(=O)=O,3.4727,71.23,-0.23044,0.01636,0.2468,0.120205,32.39,-835.092835,-835.084338,-835.083394,-835.125801,9
140202,C=C1NS(=O)(=O)C(C)O1,-1.8397,75.38,-0.23395,0.01606,0.25001,0.11881800000000001,33.338,-835.099002,-835.090113,-835.089169,-835.132826,9
140203,CC1OCCNS1(=O)=O,3.7529,73.94,-0.26799,0.04935,0.31734,0.14425,33.634,-836.29538,-836.286639,-836.285695,-836.328523,9
140204,Cc1oc(C=O)cc1Cl,-2.5347,83.91,-0.24235,-0.06562,0.17673,0.097447,29.681,-842.19575,-842.187231,-842.186287,-842.230035,9
140205,Cc1oc(CO)cc1Cl,0.114,81.76,-0.22218,-0.00292,0.21926,0.120968,32.515,-843.377177,-843.367916,-843.366972,-843.412418,9
140206,CC1(O)CCS(=O)(=O)C1,5.5026,77.75,-0.27453,0.04198,0.31651,0.154224,35.883,-820.260568,-820.251343,-820.250399,-820.294567,9
140207,CC1(O)CN(C(N)=S)C1,4.6827,92.33,-0.19603,0.00614,0.20217,0.155848,36.991,-779.329808,-779.319756,-779.318812,-779.365562,9
140208,Cc1oc(N)c(C)c1Cl,2.1426,85.51,-0.18384,0.02939,0.21323,0.132322,34.958,-823.511082,-823.501119,-823.500175,-823.546486,9
140209,Cc1oc(N)c(Cl)c1C,0.9355,85.29,-0.18285,0.03221,0.21506,0.132486,34.954,-823.511824,-823.501957,-823.501013,-823.546889,9
140210,Cc1oc(N)c(Cl)c1N,0.4429,81.48,-0.1568,0.05322,0.21002,0.11921,33.265,-839.55198,-839.542436,-839.541491,-839.587024,9
140211,CC1OC=NC([NH])=C1Cl,1.8713,80.7,-0.23916,-0.03739,0.20177,0.099155,29.144,-838.361024,-838.352901,-838.351957,-838.394686,9
140212,Cc1oc(N)c(N)c1Cl,-1.0463,81.87,-0.18402,0.02884,0.21286,0.121965,34.27,-839.555464,-839.54592,-839.544975,-839.590004,9
140213,CC1(O)CNCS1(=O)=O,-1.4286,74.39,-0.24525,0.04346,0.28871,0.143344,35.217,-836.300281,-836.291027,-836.290083,-836.33433,9
140214,CC1(O)CNC(=S)NC1,-5.7842,90.33,-0.19733,0.00828,0.20561,0.158332,35.544,-779.358488,-779.349075,-779.34813,-779.392833,9
140215,CC1OC([NH])=NC=C1Cl,-3.0038,82.66,-0.23502,-0.07535,0.15967,0.098193,29.554,-838.358893,-838.350591,-838.349647,-838.39315,9
140216,C=C1OC=NNS1(=O)=O,2.3091,69.16,-0.24915,-0.03193,0.21722,0.084393,29.95,-849.912577,-849.904448,-849.903504,-849.945481,9
140217,CC1(O)[CH][N]NS1(=O)=O,1.74,68.8,-0.27235,-0.04107,0.23128,0.10675,33.214,-851.130683,-851.121827,-851.120883,-851.164027,9
140218,CC1(O)CN(N)S1(=O)=O,-1.6043,72.67,-0.25564,0.02844,0.28408,0.13013,36.14,-852.312927,-852.303079,-852.302135,-852.347513,9
140219,CC1(O)CNNS1(=O)=O,-1.7609,71.0,-0.25492,0.02971,0.28463,0.13142,34.565,-852.322423,-852.313336,-852.312391,-852.356403,9
140220,CC1OC=NNS1(=O)=O,-1.6191,69.03,-0.25182,-0.00719,0.24463,0.108078,31.662,-851.129383,-851.120854,-851.119909,-851.162609,9
140221,CC1O[C]([NH])NS1(=O)=O,-0.4279,70.16,-0.26952,0.01729,0.28681,0.108252,31.832,-851.17422,-851.165637,-851.164693,-851.20778,9
140222,CC1=C(C)[SH]=C([N]N)O1,-2.6243,91.46,-0.18172,0.01214,0.19386,0.131641,35.313,-778.114821,-778.105022,-778.104078,-778.149626,9
140223,CC1(O)CNS(=O)(=O)C1,-4.7245,73.2,-0.2614,0.04782,0.30922,0.14279,35.434,-836.304259,-836.294919,-836.293974,-836.338619,9
140224,Cc1oc(=O)ccc1Cl,-2.7858,81.51,-0.23585,-0.06727,0.16858,0.09797,29.542,-842.21431,-842.206098,-842.205153,-842.248183,9
140225,Cc1oc(O)c(C)c1Cl,-1.1691,80.75,-0.19514,0.02543,0.22057,0.119666,34.051,-843.389411,-843.379549,-843.378605,-843.424848,9
140226,Cc1oc(O)c(Cl)c1C,-2.7577,80.65,-0.19441,0.02832,0.22273,0.119847,33.972,-843.386737,-843.37703,-843.376086,-843.421703,9
140227,C=Cc1sc(=O)oc1C,-4.4102,87.46,-0.22488,-0.03743,0.18745,0.108151,31.856,-780.792598,-780.783822,-780.782878,-780.82654,9
140228,C#Cc1sc(=O)oc1C,3.8494,85.88,-0.22992,-0.03671,0.19321,0.083983,31.28,-779.564456,-779.555836,-779.554891,-779.598105,9
140229,C=CC1(C)OCS1(=O)=O,2.7636,78.72,-0.26702,-0.01921,0.24781,0.128974,34.743,-819.018499,-819.008968,-819.008024,-819.053027,9
140230,C#CC1(C)OCS1(=O)=O,2.2788,76.37,-0.27485,-0.02187,0.25298,0.104855,34.071,-817.781986,-817.772609,-817.771665,-817.816262,9
140231,C=C1OCS(=O)(=O)C1=C,2.9323,79.44,-0.24411,-0.06839,0.17572,0.107155,31.63,-817.826158,-817.817756,-817.816812,-817.85958,9
140232,C=C1C(C)OCS1(=O)=O,-3.8294,77.68,-0.27163,-0.03773,0.2339,0.130682,33.469,-819.028401,-819.019395,-819.018451,-819.062718,9
140233,CC1OCS(=O)(=O)C1C,4.0092,78.39,-0.26604,0.04143,0.30747,0.154265,35.32,-820.248217,-820.238826,-820.237881,-820.282476,9
140234,C=C1C=CS(=O)(=O)CO1,4.142,81.91,-0.25133,-0.06903,0.1823,0.108302,30.697,-817.832148,-817.824121,-817.823177,-817.865037,9
140235,CC1(O)C=CS(=O)(=O)C1,-5.1343,76.37,-0.27899,-0.03232,0.24667,0.130326,34.476,-819.046408,-819.037413,-819.036469,-819.080151,9
140236,CC1C=CS(=O)(=O)CO1,-5.1828,77.73,-0.26413,-0.0336,0.23053,0.131489,32.719,-819.032383,-819.023761,-819.022817,-819.065845,9
140237,Cc1onc2ccsc12,0.9075,85.27,-0.22071,-0.03962,0.18109,0.099143,27.883,-759.676069,-759.668574,-759.66763,-759.709133,9
140238,Cc1onc2ncsc12,-0.0348,81.25,-0.23989,-0.05518,0.18471,0.087564,26.741,-775.729512,-775.722199,-775.721255,-775.762545,9
140239,CC1ONc2nscc21,1.369,82.77,-0.21414,-0.03009,0.18405,0.11082,29.031,-776.892477,-776.884889,-776.883945,-776.924935,9
140240,Cc1onc2sccc12,-0.6157,86.16,-0.21873,-0.0341,0.18463,0.099033,27.969,-759.675842,-759.668393,-759.667449,-759.708469,9
140241,Cc1onc2scnc12,0.0445,82.58,-0.2405,-0.04833,0.19217,0.087515,26.851,-775.729669,-775.722445,-775.721501,-775.761949,9
140242,Cc1onc2sncc12,-2.8405,81.64,-0.23812,-0.05767,0.18045,0.087245,26.921,-775.721354,-775.714028,-775.713084,-775.754065,9
140243,CC1ON=C2SNC=C21,1.3677,85.68,-0.19102,-0.02899,0.16203,0.109767,29.932,-776.874163,-776.866243,-776.865299,-776.907077,9
140244,CC1C=CN(C(N)=S)O1,-3.3792,98.48,-0.19892,-0.03313,0.16579,0.132676,33.794,-778.086297,-778.077052,-778.076108,-778.121389,9
140245,C=Cc1noc(C)c1Cl,-0.683,84.09,-0.25147,-0.03901,0.21246,0.109288,30.872,-822.270046,-822.261267,-822.260323,-822.304713,9
140246,C#Cc1noc(C)c1Cl,1.1398,81.36,-0.25711,-0.04395,0.21316,0.085071,30.144,-821.034482,-821.025926,-821.024982,-821.068715,9
140247,Cc1onc(CN)c1Cl,-0.1358,79.4,-0.24361,-0.0147,0.22891,0.121798,32.331,-839.521398,-839.512114,-839.51117,-839.55671,9
140248,C[C]1ON(C)C([NH])=C1Cl,-1.8485,83.14,-0.21366,-0.01908,0.19458,0.120384,32.855,-839.502123,-839.492844,-839.4919,-839.536872,9
140249,CC1ON=CCS1(=O)=O,-1.6712,72.74,-0.26956,-0.04847,0.22109,0.118648,32.395,-835.051082,-835.042479,-835.041535,-835.08441,9
140250,CC1ON=CNS1(=O)=O,-1.2021,69.75,-0.2604,-0.00606,0.25434,0.107446,31.956,-851.112908,-851.10431,-851.103366,-851.146239,9
140251,CC1ONC(=S)N2CC12,-5.1631,87.24,-0.21217,-0.0277,0.18447,0.134545,31.218,-778.05718,-778.049141,-778.048197,-778.089938,9
140252,C=C1NC(=S)NOC1C,-4.3465,96.01,-0.2157,-0.03449,0.18121,0.134011,33.106,-778.100757,-778.092031,-778.091087,-778.134559,9
140253,CC1C=CNC(=S)NO1,-4.2486,95.62,-0.21202,-0.03774,0.17428,0.135238,32.007,-778.09724,-778.088841,-778.087897,-778.130662,9
140254,C=C1C(C)ONS1(=O)=O,-4.454,74.64,-0.28637,-0.04331,0.24306,0.118647,32.852,-835.035964,-835.02716,-835.026216,-835.070172,9
140255,CC1ONS(=O)(=O)C1C,4.6021,74.93,-0.28353,0.02957,0.3131,0.142587,34.593,-836.252595,-836.243455,-836.242511,-836.286684,9
140256,CC1ONS(=O)(=O)C1N,3.7,72.38,-0.25675,0.02835,0.2851,0.131554,34.359,-852.300599,-852.291424,-852.29048,-852.334823,9
140257,CC1C=CS(=O)(=O)NO1,-5.028,74.65,-0.27492,-0.03987,0.23505,0.1193,32.245,-835.038985,-835.030536,-835.029592,-835.072244,9
140258,CC1OS(=O)(=O)C1(C)C,-4.9864,77.03,-0.28729,0.03086,0.31815,0.152981,36.806,-820.257621,-820.24765,-820.246706,-820.29319,9
140259,C=CC1C(C)OS1(=O)=O,4.7198,77.93,-0.28123,-0.02722,0.25401,0.130508,33.676,-819.039311,-819.030088,-819.029144,-819.074084,9
140260,C#CC1C(C)OS1(=O)=O,4.4307,73.98,-0.28712,-0.0165,0.27062,0.106354,32.946,-817.804855,-817.795846,-817.794902,-817.839192,9
140261,CC1OS(=O)(=O)C1(C)N,-4.0293,74.35,-0.26196,0.02389,0.28585,0.142318,36.353,-836.308847,-836.299169,-836.298225,-836.343061,9
140262,CC1OS(=O)(=O)C1CN,5.3708,73.68,-0.26501,0.03081,0.29582,0.143593,34.886,-836.293993,-836.284486,-836.283542,-836.328738,9
140263,C=C1OS(=O)(=O)C2CC12,-3.7714,74.66,-0.25382,-0.00366,0.25016,0.108703,29.867,-817.837751,-817.830135,-817.829191,-817.870086,9
140264,CC1OS(=O)(=O)C2CC12,-4.841,73.57,-0.29072,0.04937,0.34009,0.132414,31.575,-819.047431,-819.039323,-819.038379,-819.080133,9
140265,C=C1OS(=O)(=O)C2NC12,-3.4876,71.31,-0.26633,-0.01881,0.24752,0.097316,28.97,-833.875931,-833.868429,-833.867485,-833.908238,9
140266,CC1OS(=O)(=O)C2NC12,-4.378,70.11,-0.28534,0.04641,0.33175,0.12097,30.7,-835.08634,-835.07834,-835.077396,-835.11903,9
140267,CC1=CS(=O)(=O)OC1C,6.2991,77.17,-0.27465,-0.03025,0.2444,0.130545,33.713,-819.064046,-819.054865,-819.053921,-819.098754,9
140268,C=C1CS(=O)(=O)OC1C,-4.9386,76.66,-0.27692,-0.02245,0.25447,0.13093,33.128,-819.056901,-819.0481,-819.047156,-819.091082,9
140269,CC1OS(=O)(=O)C=C1N,7.3474,73.77,-0.24376,-0.00655,0.23721,0.119973,33.624,-835.117584,-835.108673,-835.107729,-835.151608,9
140270,CC1OS(=O)(=O)CC1N,5.7122,73.31,-0.27037,0.0414,0.31177,0.143899,34.494,-836.308625,-836.299463,-836.298519,-836.342831,9
140271,C=C1C=CCS(=O)(=O)O1,2.9632,78.92,-0.24865,-0.05193,0.19672,0.108515,30.456,-817.856745,-817.848865,-817.84792,-817.889359,9
140272,CC1=CC(C)OS1(=O)=O,-3.1998,77.26,-0.27469,-0.02642,0.24827,0.130576,33.738,-819.065471,-819.05622,-819.055276,-819.100114,9
140273,CC1C=CCS(=O)(=O)O1,-3.5697,75.46,-0.27464,-0.01117,0.26347,0.132057,32.334,-819.059684,-819.051293,-819.050349,-819.092648,9
140274,CC1OS(=O)(=O)N2CC12,-5.6336,69.84,-0.295,0.04658,0.34158,0.120878,30.538,-835.08834,-835.080453,-835.079509,-835.120793,9
140275,C=C1NS(=O)(=O)OC1C,-4.4036,73.1,-0.24401,-0.00013,0.24388,0.119334,32.968,-835.107573,-835.09876,-835.097816,-835.141695,9
140276,CC1OS(=O)(=O)N[C]1[NH],-2.5249,68.97,-0.27868,-0.00928,0.2694,0.108547,31.608,-851.174713,-851.166208,-851.165263,-851.208426,9
140277,CC1C=CNS(=O)(=O)O1,-3.2611,71.75,-0.23765,0.00245,0.2401,0.120554,32.108,-835.107508,-835.099177,-835.098233,-835.14035,9
140278,CC1C=NNS(=O)(=O)O1,-3.8324,69.17,-0.26251,-0.03001,0.2325,0.108443,31.192,-851.136122,-851.127897,-851.126953,-851.169087,9
140279,Cc1scc2c1CC=C2,-0.8699,98.39,-0.20377,-0.01553,0.18824,0.134385,30.722,-707.723144,-707.715129,-707.714184,-707.756413,9
140280,Cc1scc2c1C=CC2,1.0204,99.05,-0.20351,-0.01436,0.18915,0.134441,30.692,-707.722861,-707.714877,-707.713933,-707.755923,9
140281,Cc1scc2c1CCC2,1.0757,98.04,-0.2137,-0.00243,0.21127,0.158202,32.282,-708.926645,-708.91821,-708.917266,-708.960161,9
140282,Cc1scc2c1C(N)C2,1.4547,95.75,-0.21739,-0.00692,0.21047,0.145264,33.575,-724.922184,-724.913182,-724.912238,-724.95635,9
140283,Cc1scc2c1NCC2,1.7304,95.35,-0.18525,0.00426,0.18951,0.146995,31.818,-724.967479,-724.959085,-724.958141,-725.001046,9
140284,Cc1scc2ccoc12,-0.8475,90.01,-0.20052,-0.02339,0.17713,0.111086,28.951,-743.650492,-743.642867,-743.641923,-743.68331,9
140285,Cc1scc2c1C(=O)C2,2.0809,91.47,-0.24101,-0.05841,0.1826,0.109495,30.083,-743.631333,-743.623145,-743.6222,-743.664972,9
140286,Cc1scc2c1C(O)C2,1.681,92.44,-0.21953,-0.01111,0.20842,0.132557,32.807,-744.80334,-744.794522,-744.793577,-744.837373,9
140287,Cc1scc2c1OCC2,-1.8312,91.08,-0.1989,-0.00195,0.19695,0.134126,28.866,-744.844528,-744.836937,-744.835992,-744.877245,9
140288,Cc1scc2ccsc12,-0.2071,105.33,-0.19701,-0.02995,0.16706,0.107772,28.822,-1066.639399,-1066.632075,-1066.631131,-1066.671727,9
140289,Cc1scc2c1CC2N,-0.6579,96.2,-0.21835,-0.00908,0.20927,0.145402,33.56,-724.925073,-724.91616,-724.915216,-724.959136,9
140290,Cc1scc2c1CNC2,-0.0655,93.61,-0.21897,-0.00606,0.21291,0.147173,31.545,-724.959972,-724.951624,-724.95068,-724.993449,9
140291,Cc1scc2c1CC2=O,3.034,91.52,-0.24139,-0.06071,0.18068,0.109523,30.07,-743.629996,-743.621851,-743.620907,-743.663416,9
140292,Cc1scc2c1CC2O,0.9882,92.58,-0.21993,-0.01172,0.20821,0.132577,32.791,-744.802875,-744.794069,-744.793124,-744.836887,9
140293,Cc1scc2c1COC2,0.8651,90.27,-0.22466,-0.01339,0.21127,0.133623,28.799,-744.838882,-744.831138,-744.830194,-744.87267,9
140294,Cc1scc2c1NC2=O,-2.2762,86.73,-0.21599,-0.04002,0.17597,0.09753,28.439,-759.679079,-759.671336,-759.670391,-759.711927,9
140295,Cc1scc2c1OC2=O,-3.3013,82.27,-0.24125,-0.06425,0.177,0.086025,28.522,-779.556989,-779.549175,-779.548231,-779.589971,9
140296,Cc1scc2c1CCN2,2.4355,95.38,-0.17154,0.01218,0.18372,0.145522,31.058,-724.966204,-724.957719,-724.956775,-725.000754,9
140297,Cc1scc2ncoc12,-0.6459,85.2,-0.21871,-0.03459,0.18412,0.099714,27.67,-759.709517,-759.702081,-759.701137,-759.742338,9
140298,Cc1scc2c1C(=O)N2,1.0588,86.42,-0.21493,-0.03704,0.17789,0.097444,28.531,-759.681207,-759.673446,-759.672502,-759.714139,9
140299,Cc1scc2ncsc12,0.506,101.22,-0.21402,-0.04149,0.17253,0.096231,27.681,-1082.695509,-1082.688378,-1082.687433,-1082.727721,9
140300,Cc1scc2[nH]cnc12,2.1331,90.29,-0.19694,-0.02062,0.17632,0.11195,29.377,-739.840032,-739.832246,-739.831301,-739.872817,9
140301,Cc1scc2occc12,-0.2772,90.01,-0.20073,-0.02317,0.17756,0.110852,27.024,-743.650195,-743.643401,-743.642457,-743.681637,9
140302,Cc1scc2c1CCO2,0.7485,90.54,-0.20118,-0.00131,0.19987,0.134251,30.884,-744.844787,-744.836485,-744.83554,-744.878482,9
140303,Cc1scc2ocnc12,0.0706,85.36,-0.21851,-0.03375,0.18476,0.099709,27.701,-759.710201,-759.702805,-759.701861,-759.742763,9
140304,Cc1scc2c1C(=O)O2,-3.374,81.87,-0.24004,-0.06169,0.17835,0.085833,28.632,-779.558623,-779.550728,-779.549784,-779.592041,9
140305,Cc1scc2c1OCO2,0.9768,83.55,-0.20542,0.00241,0.20783,0.110039,27.505,-780.762366,-780.75499,-780.754046,-780.794941,9
140306,Cc1scc2sccc12,0.4427,105.94,-0.19688,-0.02939,0.16749,0.107752,28.834,-1066.63897,-1066.631659,-1066.630715,-1066.67128,9
140307,Cc1scc2scnc12,-0.0638,102.07,-0.21354,-0.04021,0.17333,0.096468,29.644,-1082.696384,-1082.688494,-1082.68755,-1082.729611,9
140308,Cc1sccc1C1CC1,-0.9829,96.89,-0.21544,-0.00409,0.21135,0.156445,33.663,-708.894083,-708.885042,-708.884098,-708.929152,9
140309,Cc1sccc1C1CN1,-1.6629,94.01,-0.21604,-0.0003,0.21574,0.145416,32.639,-724.933821,-724.925003,-724.924058,-724.968709,9
140310,Cc1sccc1C1CO1,0.1437,90.86,-0.22266,-0.00943,0.21323,0.132507,31.908,-744.817496,-744.808757,-744.807813,-744.852037,9
140311,C=CCc1ccsc1C,-0.5758,100.65,-0.21882,-0.006,0.21282,0.155348,34.902,-708.904087,-708.894449,-708.893505,-708.940246,9
140312,C#CCc1ccsc1C,-0.2702,94.63,-0.22109,-0.00701,0.21408,0.131243,34.313,-707.672668,-707.663199,-707.662254,-707.708509,9
140313,Cc1sccc1CC#N,-2.2687,89.47,-0.23473,-0.01981,0.21492,0.12106600000000001,32.153,-723.78117,-723.772152,-723.771208,-723.816437,9
140314,Cc1sccc1CCN,0.8917,96.8,-0.2171,-0.00194,0.21516,0.168124,36.276,-726.159289,-726.149191,-726.148247,-726.196035,9
140315,Cc1sccc1C=CO,-0.7404,96.89,-0.19725,-0.01242,0.18483,0.132579,33.598,-744.841397,-744.832347,-744.831403,-744.875828,9
140316,Cc1sccc1CC=O,-1.2695,90.71,-0.22538,-0.02629,0.19909,0.131506,33.003,-744.853154,-744.843836,-744.842891,-744.888779,9
140317,Cc1sccc1CCO,-0.0165,93.1,-0.22003,-0.00619,0.21384,0.155457,35.52,-746.039108,-746.02914,-746.028196,-746.075915,9
140318,C#Cc1cc(Cl)c(C)s1,0.3007,105.94,-0.22357,-0.04587,0.1777,0.093653,31.177,-1127.998687,-1127.990239,-1127.989295,-1128.032596,9
140319,Cc1sc(C#N)cc1Cl,-3.8111,98.06,-0.25161,-0.06825,0.18336,0.083499,28.888,-1144.101501,-1144.093471,-1144.092527,-1144.135205,9
140320,Cc1sccc1C=NN,1.0966,102.6,-0.19948,-0.02293,0.17655,0.132792,33.849,-740.997027,-740.987704,-740.98676,-741.032255,9
140321,Cc1sccc1C(=N)N,-1.0842,92.98,-0.22063,-0.01804,0.20259,0.133804,33.815,-741.033339,-741.024383,-741.023439,-741.067447,9
140322,Cc1sccc1C=NO,-0.0489,96.01,-0.2149,-0.0313,0.1836,0.120138,33.044,-760.861296,-760.852035,-760.851091,-760.897532,9
140323,Cc1sccc1C(N)=O,-0.8799,87.81,-0.23514,-0.03057,0.20457,0.12181,32.824,-760.93731,-760.92854,-760.927596,-760.971269,9
140324,Cc1sccc1C(=O)O,0.8047,84.67,-0.2383,-0.03868,0.19962,0.109574,31.151,-780.82444,-780.81591,-780.814966,-780.858492,9
140325,Cc1sccc1N1CC1,-1.1786,95.2,-0.21578,-0.00347,0.21231,0.144662,32.759,-724.927435,-724.918688,-724.917744,-724.9617,9
140326,C#Cc1cc(N)c(C)s1,-1.9135,102.16,-0.19231,-0.02704,0.16527,0.11993,35.231,-723.732957,-723.723376,-723.722431,-723.767618,9
140327,Cc1sc(C#N)cc1N,-6.0431,94.51,-0.21365,-0.04899,0.16466,0.109841,32.922,-739.837961,-739.828793,-739.827849,-739.872495,9
140328,Cc1sccc1NC=N,-0.9828,97.45,-0.19923,-0.01004,0.18919,0.133312,33.516,-741.024364,-741.015036,-741.014092,-741.059682,9
140329,Cc1sccc1NC=O,-0.4549,87.92,-0.2197,-0.01015,0.20955,0.121342,32.125,-760.9243,-760.915496,-760.914551,-760.958401,9
140330,Cc1sccc1[N+](=O)[O-],3.8202,83.21,-0.25658,-0.07878,0.1778,0.097324,29.438,-796.761512,-796.753421,-796.752476,-796.795013,9
140331,C#Cc1cc(O)c(C)s1,1.9748,97.34,-0.20485,-0.03216,0.17269,0.107247,32.163,-743.610324,-743.60176,-743.600816,-743.643622,9
140332,C=COc1ccsc1C,0.3057,91.13,-0.22184,-0.00934,0.2125,0.131468,33.425,-744.82718,-744.817957,-744.817013,-744.862469,9
140333,Cc1sc(C#N)cc1O,-6.1072,89.74,-0.23001,-0.05469,0.17532,0.097192,31.814,-759.714525,-759.705485,-759.704541,-759.750046,9
140334,Cc1sccc1OC=O,0.2272,82.55,-0.22917,-0.01303,0.21614,0.108552,30.983,-780.797174,-780.788511,-780.787567,-780.831376,9
140335,Cc1sc(C)c2c1CC2,0.0,101.35,-0.20737,-0.00355,0.20382,0.155835,34.463,-708.884457,-708.875009,-708.874065,-708.919209,9
140336,Cc1sc(C)c2c1CN2,-0.436,97.71,-0.19412,0.00044,0.19456,0.144633,33.866,-724.918908,-724.909594,-724.908649,-724.953535,9
140337,Cc1sc(C)c2c1CO2,1.4759,93.03,-0.20324,-0.00383,0.19941,0.132182,32.91,-744.794771,-744.785597,-744.784653,-744.829388,9
140338,C=Cc1csc(C)c1Cl,0.3074,104.73,-0.22212,-0.03617,0.18595,0.11763,31.846,-1129.227265,-1129.218562,-1129.217618,-1129.261842,9
140339,C#Cc1csc(C)c1Cl,-0.9679,101.62,-0.23038,-0.03488,0.1955,0.093631,31.158,-1127.996686,-1127.988269,-1127.987325,-1128.030513,9
140340,C=Cc1cc(Cl)c(C)s1,0.6563,109.36,-0.21463,-0.04558,0.16905,0.117546,31.907,-1129.229417,-1129.220639,-1129.219694,-1129.264244,9
140341,C=Cc1csc(C)c1C,-0.1302,104.66,-0.21025,-0.01791,0.19234,0.155402,35.705,-708.912421,-708.902731,-708.901787,-708.947594,9
140342,C#Cc1csc(C)c1C,-0.4736,101.22,-0.21745,-0.02301,0.19444,0.130418,33.463,-707.685707,-707.676602,-707.675658,-707.720862,9
140343,Cc1sc(C)c(C)c1C,-0.0001,102.79,-0.203,0.00747,0.21047,0.176909,39.154,-710.128232,-710.117042,-710.116098,-710.165671,9
140344,C=Cc1csc(C)c1N,0.2435,101.33,-0.19528,-0.02182,0.17346,0.144182,35.644,-724.961173,-724.951522,-724.950578,-724.995952,9
140345,C#Cc1csc(C)c1N,-0.1048,98.47,-0.19656,-0.02037,0.17619,0.120029,35.158,-723.734628,-723.725127,-723.724182,-723.769123,9
140346,C=Cc1cc(N)c(C)s1,-1.3283,106.21,-0.18598,-0.02904,0.15694,0.143853,35.891,-724.962997,-724.953128,-724.952184,-724.998431,9
140347,C=Cc1csc(C)c1O,1.4772,97.47,-0.20873,-0.02631,0.18242,0.131154,32.86,-744.839632,-744.830702,-744.829758,-744.874249,9
140348,C#Cc1csc(C)c1O,-1.6215,94.3,-0.21439,-0.02263,0.19176,0.10747,34.088,-743.608667,-743.599367,-743.598423,-743.643009,9
140349,C=Cc1cc(O)c(C)s1,1.5821,101.43,-0.19753,-0.03402,0.16351,0.131368,34.784,-744.840615,-744.830987,-744.830043,-744.875813,9
140350,Cc1sc(C)c(Cl)c1C,1.2966,103.58,-0.21711,-0.01033,0.20678,0.139779,33.038,-1130.443779,-1130.434742,-1130.433798,-1130.4782,9
140351,Cc1sc(C)c(Cl)c1Cl,0.0,104.24,-0.22899,-0.02526,0.20373,0.102758,30.774,-1550.753736,-1550.745177,-1550.744233,-1550.78819,9
140352,Cc1sc(C)c(Cl)c1N,0.996,100.36,-0.19502,-0.00283,0.19219,0.129105,36.821,-1146.491537,-1146.480908,-1146.479963,-1146.528977,9
140353,Cc1sc(C)c(Cl)c1O,0.2997,96.47,-0.20874,-0.01223,0.19651,0.116651,33.676,-1166.370436,-1166.36098,-1166.360036,-1166.405641,9
140354,C=Cc1c(Cl)csc1C,-1.6092,104.65,-0.2213,-0.03011,0.19119,0.117949,33.741,-1129.223627,-1129.214191,-1129.213246,-1129.259424,9
140355,C#Cc1c(Cl)csc1C,-1.7196,101.07,-0.23071,-0.03394,0.19677,0.093695,33.143,-1127.997252,-1127.987995,-1127.987051,-1128.032618,9
140356,Cc1scc(Cl)c1C#N,3.1087,94.51,-0.25378,-0.05438,0.1994,0.083533,30.894,-1144.10164,-1144.092791,-1144.091847,-1144.136739,9
140357,Cc1scc(Cl)c1CN,0.5691,98.39,-0.22517,-0.01581,0.20936,0.130733,35.057,-1146.47687,-1146.46711,-1146.466166,-1146.512562,9
140358,Cc1scc(Cl)c1C=O,4.1981,94.32,-0.24443,-0.06208,0.18235,0.094179,31.649,-1165.170676,-1165.161626,-1165.160682,-1165.205787,9
140359,Cc1scc(Cl)c1CO,-2.8281,94.71,-0.23266,-0.02151,0.21115,0.11777,34.394,-1166.354545,-1166.344754,-1166.34381,-1166.390878,9
140360,Cc1scc(C#N)c1Cl,-4.945,94.82,-0.25443,-0.05641,0.19802,0.083456,28.901,-1144.100748,-1144.092735,-1144.091791,-1144.134383,9
140361,Cc1scc(CN)c1Cl,-0.4175,98.43,-0.22451,-0.01144,0.21307,0.130428,35.173,-1146.476919,-1146.466986,-1146.466042,-1146.513095,9
140362,Cc1scc(C#N)c1C,-4.3625,94.21,-0.24232,-0.04405,0.19827,0.12036,31.152,-723.792063,-723.783389,-723.782444,-723.826705,9
140363,Cc1scc(CN)c1C,0.4146,97.85,-0.21463,0.00012,0.21475,0.167194,37.437,-726.161666,-726.151131,-726.150187,-726.198275,9
140364,Cc1sc(C)c(N)c1C,-0.2075,99.76,-0.184,0.01264,0.19664,0.166276,38.861,-726.175918,-726.165052,-726.164107,-726.212095,9
140365,Cc1scc(C#N)c1N,-3.731,91.56,-0.20285,-0.03822,0.16463,0.108662,29.943,-739.84002,-739.831902,-739.830958,-739.873083,9
140366,Cc1scc(CN)c1N,-1.9923,95.38,-0.18188,0.00965,0.19153,0.157516,36.431,-742.216581,-742.206849,-742.205905,-742.251287,9
140367,Cc1sc(C)c(N)c1N,0.0022,96.6,-0.18513,0.01849,0.20362,0.156067,38.161,-742.224283,-742.213846,-742.212902,-742.259488,9
140368,C=Cc1nc(N)c(C)s1,-1.2549,102.52,-0.19186,-0.04296,0.1489,0.132678,34.6,-741.027038,-741.017542,-741.016598,-741.061649,9
140369,Cc1scc(C#N)c1O,5.547,87.39,-0.23317,-0.0456,0.18757,0.097136,29.838,-759.714549,-759.706436,-759.705492,-759.747613,9
140370,Cc1scc(CN)c1O,-0.4441,90.46,-0.207,0.00112,0.20812,0.144283,36.011,-762.088942,-762.078997,-762.078053,-762.124231,9
140371,C=Cc1nc(O)c(C)s1,-0.3263,96.75,-0.2037,-0.05238,0.15132,0.120164,33.435,-760.908184,-760.89891,-760.897966,-760.942844,9
140372,Cc1scc(C=O)c1Cl,3.5995,94.47,-0.24464,-0.06086,0.18378,0.094036,29.621,-1165.173156,-1165.164912,-1165.163968,-1165.207103,9
140373,Cc1scc(CO)c1Cl,1.5469,94.79,-0.23275,-0.02129,0.21146,0.117743,32.347,-1166.356714,-1166.347799,-1166.346854,-1166.391395,9
140374,Cc1scc(C=O)c1C,-2.6057,93.89,-0.23468,-0.05054,0.18414,0.131277,33.789,-744.865469,-744.855895,-744.854951,-744.901091,9
140375,Cc1scc(CO)c1C,-0.6606,94.14,-0.2203,-0.00419,0.21611,0.155015,36.452,-746.044947,-746.034807,-746.033863,-746.080816,9
140376,Cc1sc(C)c(O)c1C,-0.7345,95.54,-0.19661,0.00675,0.20336,0.153622,37.911,-746.054615,-746.043792,-746.042848,-746.091279,9
140377,Cc1scc(C=O)c1N,2.0069,91.88,-0.19921,-0.0538,0.14541,0.120951,33.289,-760.918574,-760.909533,-760.908589,-760.952586,9
140378,Cc1scc(CO)c1N,-1.5451,90.65,-0.20923,-0.00202,0.20721,0.144683,35.592,-762.091868,-762.082238,-762.081294,-762.126538,9
140379,Cc1sc(C)c(O)c1N,0.875,92.17,-0.18477,0.01253,0.1973,0.142883,37.793,-762.101701,-762.091078,-762.090134,-762.137493,9
140380,Cc1scc(C=O)c1O,4.4791,86.5,-0.22415,-0.05455,0.1696,0.107788,30.59,-780.788456,-780.780064,-780.77912,-780.821859,9
140381,Cc1scc(CO)c1O,-2.0444,86.51,-0.21442,-0.00527,0.20915,0.131789,35.051,-781.970381,-781.960686,-781.959742,-782.005536,9
140382,Cc1sc(C)c(O)c1O,0.0,87.99,-0.19888,0.00751,0.20639,0.129899,32.805,-781.97534,-781.966536,-781.965591,-782.008734,9
140383,C=Cc1c(N)csc1C,0.7545,101.26,-0.19487,-0.01898,0.17589,0.14462,35.434,-724.961562,-724.952116,-724.951172,-724.995928,9
140384,C#Cc1c(N)csc1C,0.8883,97.75,-0.19573,-0.01896,0.17677,0.11992,35.282,-723.73643,-723.726849,-723.725905,-723.77221,9
140385,Cc1scc(N)c1C#N,2.0503,91.03,-0.20305,-0.03663,0.16642,0.108753,32.01,-739.84224,-739.833257,-739.832313,-739.877646,9
140386,Cc1scc(N)c1CN,1.4371,94.5,-0.19181,0.00493,0.19674,0.156826,37.044,-742.210243,-742.200125,-742.199181,-742.245907,9
140387,Cc1scc(N)c1C=O,2.8447,90.83,-0.19787,-0.04932,0.14855,0.119381,32.802,-760.911097,-760.90205,-760.901106,-760.945111,9
140388,Cc1scc(N)c1CO,-0.6034,90.55,-0.1981,-0.00417,0.19393,0.144362,36.235,-762.090227,-762.080333,-762.079389,-762.125391,9
140389,Cc1sc(CN)cc1Cl,1.9944,99.94,-0.21815,-0.01208,0.20607,0.130351,33.171,-1146.478556,-1146.469386,-1146.468442,-1146.513685,9
140390,Cc1sc(CN)cc1N,-0.1873,96.14,-0.18347,0.0081,0.19157,0.156669,37.12,-742.21119,-742.200936,-742.199991,-742.247036,9
140391,Cc1sc(CN)cc1O,0.0402,92.11,-0.19599,0.00214,0.19813,0.144168,36.014,-762.090337,-762.080373,-762.079429,-762.125791,9
140392,Cc1sc(CN)nc1N,0.256,92.3,-0.18827,-0.00659,0.18168,0.145256,36.022,-758.277041,-758.267058,-758.266114,-758.312315,9
140393,Cc1sc(CN)nc1O,-1.0305,87.84,-0.20816,-0.02114,0.18702,0.132703,34.873,-778.15405,-778.144191,-778.143246,-778.18992,9
140394,C=Cc1c(O)csc1C,0.7905,96.09,-0.2107,-0.02275,0.18795,0.131987,34.53,-744.838801,-744.829572,-744.828627,-744.873067,9
140395,C#Cc1c(O)csc1C,-0.6997,93.32,-0.21478,-0.02144,0.19334,0.107503,34.104,-743.610757,-743.601494,-743.60055,-743.645208,9
140396,Cc1scc(O)c1C#N,-4.3247,86.57,-0.23272,-0.04245,0.19027,0.097361,31.8,-759.717037,-759.708153,-759.707209,-759.751578,9
140397,Cc1scc(O)c1CN,-0.3002,90.24,-0.20348,0.00136,0.20484,0.144108,36.138,-762.087559,-762.077564,-762.07662,-762.123354,9
140398,Cc1scc(O)c1C=O,-3.6314,85.91,-0.22541,-0.05189,0.17352,0.108142,32.513,-780.790798,-780.781833,-780.780889,-780.824767,9
140399,Cc1scc(O)c1CO,-1.418,86.26,-0.21042,-0.00817,0.20225,0.131817,35.259,-781.969431,-781.959761,-781.958817,-782.004326,9
140400,Cc1sc(C=O)cc1Cl,2.2365,97.89,-0.24704,-0.07376,0.17328,0.094213,31.602,-1165.177882,-1165.168744,-1165.167799,-1165.213417,9
140401,Cc1sc(CO)cc1Cl,0.1262,96.06,-0.2267,-0.02158,0.20512,0.117805,34.32,-1166.357539,-1166.347677,-1166.346733,-1166.394335,9
140402,Cc1sc(C=O)cc1N,-4.4817,95.03,-0.2092,-0.05829,0.15091,0.120512,33.625,-760.91385,-760.904457,-760.903513,-760.948631,9
140403,Cc1sc(CO)cc1N,-2.3615,92.41,-0.19052,-0.00274,0.18778,0.144048,36.263,-762.091873,-762.081806,-762.080862,-762.127633,9
140404,Cc1sc(C=O)cc1O,4.5639,89.81,-0.22371,-0.06403,0.15968,0.107913,32.489,-780.792184,-780.783005,-780.782061,-780.82696,9
140405,Cc1sc(CO)cc1O,-2.1143,87.91,-0.20497,-0.00874,0.19623,0.131505,35.194,-781.969753,-781.959904,-781.95896,-782.005401,9
140406,Cc1sc(C=O)nc1N,-4.5609,91.03,-0.2145,-0.07514,0.13936,0.108917,32.494,-776.974574,-776.96543,-776.964486,-777.009028,9
140407,Cc1sc(CO)nc1N,2.0678,88.47,-0.20033,-0.02237,0.17796,0.132424,35.345,-778.152702,-778.142738,-778.141793,-778.188415,9
140408,Cc1scnc1C1CC1,0.4575,93.38,-0.22125,-0.01963,0.20162,0.145144,32.518,-724.948629,-724.939875,-724.938931,-724.983677,9
140409,Cc1scnc1C1CN1,0.4838,89.33,-0.23496,-0.01944,0.21552,0.133767,31.554,-740.987827,-740.979166,-740.978222,-741.022447,9
140410,Cc1scnc1C1CO1,0.4331,86.05,-0.2347,-0.02689,0.20781,0.121286,30.673,-760.873875,-760.865484,-760.86454,-760.907867,9
140411,C=CCc1ncsc1C,-0.3354,95.5,-0.233,-0.02101,0.21199,0.143849,33.765,-724.961839,-724.952352,-724.951408,-724.998295,9
140412,C#CCc1ncsc1C,-0.2223,90.66,-0.23615,-0.02493,0.21122,0.119858,33.142,-723.73001,-723.720798,-723.719854,-723.765261,9
140413,Cc1scnc1CC#N,-2.7621,85.15,-0.2504,-0.03614,0.21426,0.109428,31.041,-739.838306,-739.82939,-739.828446,-739.873974,9
140414,Cc1scnc1CCN,1.4762,93.55,-0.21956,-0.02318,0.19638,0.157077,34.838,-742.218128,-742.20849,-742.207546,-742.254191,9
140415,Cc1scnc1CC=O,-1.7797,86.57,-0.2368,-0.03314,0.20366,0.120074,31.835,-760.910771,-760.901661,-760.900717,-760.94623,9
140416,Cc1scnc1CCO,3.0145,89.99,-0.23869,-0.03127,0.20742,0.144804,33.532,-762.102129,-762.092882,-762.091938,-762.137486,9
140417,Cc1scnc1C=NN,-0.8453,96.89,-0.20555,-0.03337,0.17218,0.121311,32.649,-757.054204,-757.045179,-757.044235,-757.088822,9
140418,Cc1scnc1C(=N)N,-0.0598,88.84,-0.22213,-0.02835,0.19378,0.121342,31.358,-757.096126,-757.087588,-757.086643,-757.130207,9
140419,Cc1scnc1C=NO,-0.427,90.33,-0.22245,-0.04206,0.18039,0.108676,31.853,-776.917401,-776.908515,-776.907571,-776.951861,9
140420,Cc1scnc1C(N)=O,1.4689,83.5,-0.24593,-0.03727,0.20866,0.109886,31.87,-776.987797,-776.979049,-776.978104,-777.022093,9
140421,Cc1scnc1N1CC1,0.1752,91.46,-0.22641,-0.02096,0.20545,0.133374,31.479,-740.990623,-740.982101,-740.981157,-741.024683,9
140422,C#Cc1nc(N)c(C)s1,1.6684,98.37,-0.19948,-0.04497,0.15451,0.108527,33.942,-739.791508,-739.782233,-739.781289,-739.825722,9
140423,Cc1sc(C#N)nc1N,-6.0018,90.85,-0.22132,-0.06795,0.15337,0.098215,31.795,-755.893797,-755.884899,-755.883955,-755.927891,9
140424,Cc1scnc1NC=N,-0.9529,88.83,-0.21087,-0.01777,0.1931,0.122332,31.938,-757.081637,-757.072838,-757.071894,-757.115999,9
140425,Cc1scnc1NC=O,-0.901,84.06,-0.22604,-0.02701,0.19903,0.109947,30.835,-776.98438,-776.975723,-776.974779,-777.018771,9
140426,Cc1scnc1[N+](=O)[O-],-4.6886,78.91,-0.27496,-0.08284,0.19212,0.08551,28.395,-812.811577,-812.803583,-812.802639,-812.845356,9
140427,C#Cc1nc(O)c(C)s1,0.1611,94.08,-0.21206,-0.0528,0.15926,0.096205,32.645,-759.672495,-759.663506,-759.662562,-759.706601,9
140428,C=COc1ncsc1C,1.1345,92.62,-0.208,-0.02855,0.17945,0.119796,32.429,-760.889478,-760.880219,-760.879275,-760.92541,9
140429,Cc1sc(N)c2c1CC2,0.9293,98.4,-0.1814,0.00884,0.19024,0.145039,34.327,-724.92805,-724.918803,-724.917859,-724.962167,9
140430,Cc1sc(N)c2c1NC2,-1.3463,94.72,-0.17759,0.01336,0.19095,0.133881,33.729,-740.962884,-740.953795,-740.952851,-740.996786,9
140431,Cc1sc(N)c2c1OC2,3.0725,89.95,-0.17644,0.00953,0.18597,0.120335,31.913,-760.837937,-760.829116,-760.828172,-760.871771,9
140432,Cc1sc(N)c2c1CN2,0.3552,94.25,-0.18316,0.00618,0.18934,0.133739,33.672,-740.960136,-740.951017,-740.950073,-740.994209,9
140433,Cc1sc(N)c2c1CO2,-0.0009,90.0,-0.16764,0.00923,0.17687,0.119712,30.25,-760.832145,-760.823857,-760.822913,-760.865548,9
140434,C=Cc1cc(N)sc1C,-0.639,103.64,-0.18647,-0.01391,0.17256,0.143847,36.02,-724.960217,-724.950325,-724.949381,-724.995723,9
140435,C#Cc1cc(N)sc1C,-1.1188,99.34,-0.1919,-0.01351,0.17839,0.119817,35.387,-723.731829,-723.722242,-723.721298,-723.766271,9
140436,Cc1sc(N)cc1C#N,-5.5334,92.61,-0.20023,-0.02807,0.17216,0.108551,32.32,-739.837868,-739.828806,-739.827862,-739.87206,9
140437,Cc1sc(N)cc1CN,0.9331,96.54,-0.18238,0.01352,0.1959,0.156606,37.249,-742.208751,-742.198524,-742.19758,-742.244437,9
140438,Cc1sc(N)cc1C=O,3.5297,92.66,-0.19185,-0.04362,0.14823,0.119052,31.039,-760.908853,-760.900328,-760.899384,-760.942403,9
140439,Cc1sc(N)cc1CO,-0.9607,92.5,-0.18948,0.00584,0.19532,0.143928,36.522,-762.08883,-762.078749,-762.077805,-762.12438,9
140440,Cc1sc(N)c(C)c1Cl,-2.8087,100.66,-0.1808,0.01016,0.19096,0.127676,34.216,-1146.486366,-1146.476651,-1146.475707,-1146.52192,9
140441,Cc1sc(N)c(C)c1C,-0.7777,99.9,-0.1797,0.01628,0.19598,0.166005,39.046,-726.172351,-726.161375,-726.160431,-726.208913,9
140442,Cc1sc(N)c(C)c1N,0.073,96.42,-0.17775,0.01593,0.19368,0.155435,38.662,-742.22028,-742.209588,-742.208644,-742.255888,9
140443,Cc1sc(N)c(C)c1O,0.0304,92.44,-0.17666,0.01638,0.19304,0.142795,37.781,-762.099144,-762.08856,-762.087616,-762.134912,9
140444,Cc1sc(N)c(Cl)c1C,0.691,100.47,-0.19137,0.00266,0.19403,0.129145,36.907,-1146.488953,-1146.478425,-1146.477481,-1146.52617,9
140445,Cc1sc(N)c(Cl)c1N,-0.2907,97.06,-0.17929,0.00709,0.18638,0.118439,36.764,-1162.536099,-1162.525796,-1162.524852,-1162.571795,9
140446,Cc1sc(N)c(N)c1Cl,-1.6147,97.08,-0.19401,-0.00506,0.18895,0.118739,36.232,-1162.536796,-1162.526665,-1162.525721,-1162.572934,9
140447,Cc1sc(N)c(N)c1C,-0.2115,96.3,-0.1838,0.01024,0.19404,0.155876,38.24,-742.22181,-742.211328,-742.210384,-742.257277,9
140448,Cc1sc(N)c(N)c1N,-0.0322,93.06,-0.18494,0.01679,0.20173,0.145556,37.634,-758.269975,-758.259855,-758.25891,-758.304588,9
140449,Cc1sc(N)c(N)c1O,-0.6647,88.91,-0.18243,0.01338,0.19581,0.132416,37.238,-778.146644,-778.136444,-778.1355,-778.181576,9
140450,Cc1sc(N)c(O)c1C,0.6239,91.92,-0.19643,0.00519,0.20162,0.143601,36.861,-762.102531,-762.092266,-762.091321,-762.138292,9
140451,Cc1sc(N)c(O)c1N,0.7544,88.53,-0.18586,0.01104,0.1969,0.132958,36.712,-778.149401,-778.139413,-778.138468,-778.184044,9
140452,CC1=C2CCN2C([NH])=[SH]1,-1.7084,94.89,-0.18364,0.0093,0.19294,0.133761,32.192,-740.988338,-740.979512,-740.978568,-741.023453,9
140453,C=Cc1nc(N)sc1C,1.2654,99.66,-0.19548,-0.01638,0.1791,0.132713,34.799,-741.029448,-741.019994,-741.019049,-741.063965,9
140454,C#Cc1nc(N)sc1C,-1.3853,95.09,-0.2031,-0.01988,0.18322,0.108543,34.189,-739.796355,-739.78713,-739.786186,-739.830298,9
140455,Cc1sc(N)nc1C#N,-5.4865,88.25,-0.22001,-0.03627,0.18374,0.09747,30.795,-755.902076,-755.893506,-755.892562,-755.935655,9
140456,Cc1sc(N)nc1CN,-0.8536,92.16,-0.20056,0.00243,0.20299,0.145357,36.107,-758.277253,-758.267324,-758.26638,-758.312593,9
140457,Cc1sc(N)nc1C=O,-3.2598,88.77,-0.22169,-0.04985,0.17184,0.108933,32.788,-776.972321,-776.963206,-776.962262,-777.006581,9
140458,Cc1sc(N)nc1CO,2.5609,88.18,-0.20707,-0.00408,0.20299,0.132866,35.18,-778.158676,-778.149016,-778.148072,-778.193613,9
140459,CC1=C(C)N(C)C([NH])=[SH]1,-2.2494,96.55,-0.181,0.01674,0.19774,0.155214,36.757,-742.222402,-742.212127,-742.211183,-742.258209,9
140460,CC1=C(N)N(C)C([NH])=[SH]1,2.6545,93.22,-0.17357,0.01715,0.19072,0.144622,36.333,-758.269439,-758.259439,-758.258495,-758.304371,9
140461,CC1=C(O)N(C)C([NH])=[SH]1,-2.9952,88.77,-0.17865,0.01104,0.18969,0.131628,35.641,-778.148377,-778.138194,-778.13725,-778.18439,9
140462,C=CC1=C(C)[SH]=C([NH])N1,2.9756,99.21,-0.18828,-0.031,0.15728,0.132646,34.518,-741.014195,-741.004909,-741.003965,-741.048444,9
140463,C#CC1=C(C)[SH]=C([NH])N1,-2.5254,97.21,-0.19452,-0.02642,0.1681,0.108384,34.039,-739.785881,-739.776672,-739.775728,-739.819973,9
140464,CC1=C(C#N)NC([NH])=[SH]1,-1.1021,90.52,-0.21631,-0.04912,0.16719,0.098063,31.914,-755.888337,-755.879492,-755.878548,-755.922282,9
140465,CC1=C(CN)NC([NH])=[SH]1,4.111,93.63,-0.18325,0.01573,0.19898,0.145603,35.635,-758.268966,-758.259319,-758.258374,-758.303734,9
140466,CC1=C(C=O)NC([NH])=[SH]1,0.41,91.86,-0.21023,-0.06874,0.14149,0.109117,32.3,-776.968049,-776.959157,-776.958213,-777.002078,9
140467,CC1=C(CO)NC([NH])=[SH]1,2.3502,89.61,-0.19158,0.00723,0.19881,0.13283,34.932,-778.146789,-778.137246,-778.136301,-778.181587,9
140468,CC1=C(C)N(N)C([NH])=[SH]1,-1.566,93.47,-0.18617,0.01455,0.20072,0.144285,36.383,-758.246767,-758.236684,-758.23574,-758.281747,9
140469,CC1=C(C)N(O)C([NH])=[SH]1,-2.3282,90.68,-0.18435,0.00765,0.192,0.130688,35.929,-778.102561,-778.092559,-778.091615,-778.137606,9
140470,Cc1sc(O)c2c1CC2,0.5494,93.33,-0.19406,0.00457,0.19863,0.132262,33.416,-744.80395,-744.794681,-744.793737,-744.838691,9
140471,Cc1sc(O)c2c1NC2,0.0978,89.69,-0.18838,0.00083,0.18921,0.121172,32.772,-760.839001,-760.829939,-760.828995,-760.873279,9
140472,Cc1sc(O)c2c1OC2,0.9158,85.02,-0.19691,-0.00677,0.19014,0.108795,31.765,-780.715063,-780.706198,-780.705253,-780.749089,9
140473,Cc1sc(O)c2c1CN2,-0.5196,89.37,-0.16583,0.00555,0.17138,0.119809,30.025,-760.827547,-760.819342,-760.818397,-760.860846,9
140474,Cc1sc(O)c2c1CO2,2.239,84.98,-0.1914,-0.00717,0.18423,0.10827,30.007,-780.708851,-780.700615,-780.69967,-780.742247,9
140475,C=Cc1cc(O)sc1C,0.5263,98.33,-0.19641,-0.01957,0.17684,0.130725,31.186,-744.835994,-744.827651,-744.826706,-744.869515,9
140476,C#Cc1cc(O)sc1C,-0.6949,94.21,-0.20356,-0.01855,0.18501,0.106825,32.508,-743.607231,-743.598388,-743.597444,-743.641109,9
140477,Cc1sc(O)cc1C#N,4.2029,87.45,-0.22547,-0.03969,0.18578,0.096766,32.194,-759.713512,-759.704195,-759.703251,-759.749335,9
140478,Cc1sc(O)cc1CN,-0.3304,91.18,-0.19296,0.00406,0.19702,0.143638,34.422,-762.084542,-762.075075,-762.074131,-762.119371,9
140479,Cc1sc(O)cc1C=O,-2.5264,87.44,-0.2177,-0.05287,0.16483,0.107201,28.971,-780.784985,-780.777076,-780.776131,-780.818024,9
140480,Cc1sc(O)cc1CO,1.2942,87.15,-0.20051,-0.00501,0.1955,0.131277,35.568,-781.964422,-781.954407,-781.953463,-781.999982,9
140481,Cc1sc(O)c(C)c1Cl,-1.4301,95.91,-0.20403,-0.00493,0.1991,0.116181,34.058,-1166.364623,-1166.354852,-1166.353908,-1166.400516,9
140482,Cc1sc(O)c(C)c1C,-0.4897,95.21,-0.19386,0.00959,0.20345,0.153338,38.162,-746.049785,-746.038902,-746.037958,-746.086682,9
140483,Cc1sc(O)c(C)c1N,-0.6826,91.96,-0.17944,0.01324,0.19268,0.142836,37.83,-762.097394,-762.086873,-762.085929,-762.132691,9
140484,Cc1sc(O)c(C)c1O,-1.3519,87.81,-0.18995,0.00761,0.19756,0.130174,36.864,-781.975731,-781.965261,-781.964317,-782.011409,9
140485,Cc1sc(O)c(Cl)c1C,2.3688,95.9,-0.2031,-0.00577,0.19733,0.116197,36.023,-1166.361216,-1166.350529,-1166.349585,-1166.399569,9
140486,Cc1sc(O)c(N)c1C,-0.1178,91.98,-0.18265,0.01039,0.19304,0.142876,37.666,-762.095424,-762.084956,-762.084011,-762.131012,9
140487,Cc1sc(O)c(N)c1N,-0.2642,88.58,-0.18277,0.01807,0.20084,0.132535,37.061,-778.144208,-778.134087,-778.133143,-778.178915,9
140488,Cc1sc(O)c(O)c1C,0.2311,87.44,-0.18231,0.00777,0.19008,0.129491,31.158,-781.972742,-781.964399,-781.963455,-782.005759,9
140489,CC1=[SH]C(=O)N2CC[C]12,1.3403,88.98,-0.20374,0.00593,0.20967,0.122038,30.932,-760.895325,-760.886826,-760.885882,-760.929068,9
140490,C=C[C]1NC(=O)[SH]=C1C,4.4571,93.26,-0.20677,-0.03642,0.17035,0.120844,33.159,-760.921116,-760.912106,-760.911161,-760.955169,9
140491,C#C[C]1NC(=O)[SH]=C1C,4.0768,91.32,-0.21351,-0.03248,0.18103,0.096669,32.607,-759.692901,-759.684004,-759.68306,-759.726724,9
140492,CC1=[SH]C(=O)N[C]1CN,5.6998,87.8,-0.2034,0.00866,0.21206,0.133764,34.311,-778.176271,-778.166873,-778.165929,-778.210866,9
140493,Cc1sc(=O)n(C)c1C,-2.5658,90.96,-0.201,0.01341,0.21441,0.143524,35.463,-762.130398,-762.120475,-762.119531,-762.165392,9
140494,Cc1sc(=O)n(C)c1N,-2.9152,87.56,-0.18922,0.0193,0.20852,0.132627,35.197,-778.177103,-778.167308,-778.166364,-778.211798,9
140495,C=C[C]1NC(=O)[SH]=C1C,-4.0047,96.26,-0.20785,-0.03847,0.16938,0.120672,33.372,-760.925159,-760.915946,-760.915001,-760.95983,9
140496,C#C[C]1NC(=O)[SH]=C1C,4.077,91.32,-0.21351,-0.03248,0.18103,0.096669,32.607,-759.692901,-759.684004,-759.68306,-759.726724,9
140497,CC1=[SH]C(=O)N[C]1CN,5.6998,87.8,-0.2034,0.00866,0.21206,0.133764,34.311,-778.176271,-778.166873,-778.165929,-778.210866,9
140498,C[C]1C(C)=[SH]C(=O)N1N,2.0356,87.81,-0.20471,0.01141,0.21612,0.132263,35.258,-778.152726,-778.142791,-778.141846,-778.187685,9
140499,C=C[C]1OC(=O)[SH]=C1C,4.1777,88.89,-0.22285,-0.0443,0.17855,0.10821,31.824,-780.792039,-780.783279,-780.782335,-780.825981,9
140500,C#C[C]1OC(=O)[SH]=C1C,-3.6205,87.01,-0.22992,-0.04115,0.18877,0.084088,31.167,-779.560431,-779.551838,-779.550893,-779.594058,9
140501,C=CC1=[SH]C(=O)[SH]=C1C,4.2364,103.3,-0.22344,-0.04269,0.18075,0.104903,33.95,-1103.759465,-1103.750079,-1103.749135,-1103.794358,9
140502,C#CC1=[SH]C(=O)[SH]=C1C,3.5829,102.11,-0.22788,-0.04479,0.18309,0.080655,33.401,-1102.532175,-1102.522879,-1102.521935,-1102.566918,9
140503,Cc1snc2c1CC=C2,0.8374,93.54,-0.22338,-0.033,0.19038,0.122818,27.534,-723.77639,-723.769424,-723.76848,-723.80803,9
140504,Cc1snc2c1C=CC2,0.7973,94.24,-0.21859,-0.029,0.18959,0.122717,29.63,-723.775772,-723.767882,-723.766938,-723.809635,9
140505,Cc1snc2c1CCC2,-0.8883,93.17,-0.23456,-0.02288,0.21168,0.146269,27.262,-724.979288,-724.972427,-724.971483,-725.011005,9
140506,Cc1snc2c1C(N)C2,2.0094,91.15,-0.23974,-0.02645,0.21329,0.133606,32.482,-740.974149,-740.965278,-740.964333,-741.008594,9
140507,Cc1snc2c1NCC2,2.1092,91.64,-0.18319,-0.00972,0.17347,0.133901,27.848,-741.017651,-741.010217,-741.009273,-741.05042,9
140508,Cc1snc2ccoc12,0.671,85.45,-0.22835,-0.04221,0.18614,0.099505,25.688,-759.701606,-759.695029,-759.694085,-759.732946,9
140509,Cc1snc2c1C(=O)C2,1.6577,86.81,-0.25664,-0.0734,0.18324,0.097636,27.075,-759.680839,-759.673634,-759.672689,-759.713074,9
140510,Cc1snc2c1C(O)C2,2.1479,87.84,-0.24452,-0.03113,0.21339,0.120851,31.732,-760.854936,-760.846221,-760.845277,-760.889478,9
140511,Cc1snc2c1OCC2,1.6286,86.82,-0.21355,-0.02258,0.19097,0.122405,27.807,-760.89601,-760.888547,-760.887603,-760.928977,9
140512,Cc1snc2ccsc12,0.5556,100.42,-0.221,-0.04741,0.17359,0.096302,27.552,-1082.692358,-1082.685264,-1082.68432,-1082.724542,9
140513,Cc1snc2c1CC2N,-0.0523,91.71,-0.23798,-0.02938,0.2086,0.133671,32.555,-740.975646,-740.966821,-740.965877,-741.010034,9
140514,Cc1snc2c1CNC2,0.288,89.09,-0.23361,-0.02512,0.20849,0.135469,30.473,-741.012983,-741.004753,-741.003809,-741.046651,9
140515,Cc1snc2c1CC2=O,3.4857,86.92,-0.2588,-0.07936,0.17944,0.097642,27.043,-759.676385,-759.669179,-759.668235,-759.708634,9
140516,Cc1snc2c1CC2O,0.3938,88.07,-0.24424,-0.0323,0.21194,0.120812,31.786,-760.853174,-760.844418,-760.843474,-760.887661,9
140517,Cc1snc2c1COC2,1.1498,85.85,-0.24007,-0.03334,0.20673,0.121979,25.698,-760.891084,-760.884423,-760.883479,-760.922712,9
140518,Cc1snc2c1NC2=O,-2.5968,82.26,-0.22858,-0.05946,0.16912,0.085591,27.539,-775.722845,-775.715173,-775.714229,-775.755899,9
140519,Cc1snc2c1CCN2,1.7588,90.74,-0.19963,-0.00877,0.19086,0.135525,30.752,-741.027796,-741.019583,-741.018639,-741.0613,9
140520,Cc1snc2ncoc12,-0.9365,80.5,-0.2503,-0.05394,0.19636,0.088079,24.443,-775.760189,-775.753811,-775.752867,-775.791419,9
140521,Cc1snc2c1C(=O)N2,-0.6265,81.81,-0.2319,-0.05147,0.18043,0.085766,27.435,-775.734728,-775.727118,-775.726174,-775.767743,9
140522,Cc1snc2[nH]ccc12,1.7346,90.0,-0.2014,-0.02808,0.17332,0.111706,27.435,-739.838419,-739.831442,-739.830497,-739.869993,9
140523,Cc1snc2[nH]cnc12,1.7116,85.35,-0.22644,-0.03795,0.18849,0.1006,27.912,-755.896045,-755.888489,-755.887544,-755.929313,9
140524,Cc1snc2c1CNN2,-0.0533,86.22,-0.20984,-0.02152,0.18832,0.1239,28.037,-757.037299,-757.029997,-757.029053,-757.06946,9
140525,Cc1snc2c1CON2,-0.9347,83.35,-0.21209,-0.02637,0.18572,0.110548,29.371,-776.892044,-776.884024,-776.88308,-776.925478,9
140526,Cc1snc2occc12,0.1611,85.09,-0.22496,-0.04032,0.18464,0.099477,25.692,-759.706455,-759.699897,-759.698953,-759.737755,9
140527,Cc1snc2c1CCO2,0.5475,85.81,-0.21979,-0.01821,0.20158,0.122842,29.582,-760.902722,-760.894552,-760.893608,-760.936785,9
140528,Cc1snc2ocnc12,-0.4146,80.45,-0.24793,-0.05138,0.19655,0.088145,26.434,-775.764255,-775.756991,-775.756046,-775.797554,9
140529,Cc1snc2oncc12,-3.4114,80.9,-0.25433,-0.06798,0.18635,0.087326,24.769,-775.723494,-775.717054,-775.71611,-775.754766,9
140530,Cc1snc2sccc12,-0.8411,101.12,-0.21904,-0.04484,0.1742,0.096183,27.615,-1082.692105,-1082.685002,-1082.684058,-1082.724289,9
140531,Cc1sncc1C1CC1,2.3231,92.15,-0.24014,-0.02324,0.2169,0.144898,32.42,-724.947093,-724.938198,-724.937254,-724.982261,9
140532,Cc1sncc1C1CN1,-3.311,89.11,-0.24089,-0.02044,0.22045,0.133905,31.383,-740.98673,-740.978076,-740.977132,-741.021658,9
140533,Cc1sncc1C1CO1,-2.0116,85.39,-0.24635,-0.03273,0.21362,0.121285,30.574,-760.868526,-760.860127,-760.859182,-760.902493,9
140534,C=CCc1cnsc1C,-2.5854,94.33,-0.24428,-0.02364,0.22064,0.143914,33.622,-724.956999,-724.947616,-724.946672,-724.992522,9
140535,C#CCc1cnsc1C,-2.1507,89.85,-0.24978,-0.02735,0.22243,0.11988,33.0,-723.725231,-723.71605,-723.715105,-723.76033,9
140536,Cc1sncc1CC#N,-0.3639,84.79,-0.26569,-0.04019,0.2255,0.109679,30.858,-739.83275,-739.824001,-739.823057,-739.867478,9
140537,Cc1sncc1CCN,-1.7103,91.76,-0.23598,-0.02392,0.21206,0.156954,34.84,-742.212501,-742.202773,-742.201829,-742.248495,9
140538,Cc1sncc1C=CO,-1.9046,93.83,-0.20637,-0.02468,0.18169,0.120746,32.548,-760.895299,-760.886088,-760.885144,-760.931105,9
140539,Cc1sncc1CC=O,0.6715,86.39,-0.24831,-0.04304,0.20527,0.119728,31.838,-760.904144,-760.894911,-760.893967,-760.940455,9
140540,Cc1sncc1CCO,1.3601,88.35,-0.24468,-0.02624,0.21844,0.143993,34.271,-762.091492,-762.081741,-762.080797,-762.127799,9
140541,Cc1sncc1C=NN,2.4068,97.69,-0.21126,-0.03472,0.17654,0.121257,32.663,-757.048788,-757.039674,-757.038729,-757.083597,9
140542,Cc1sncc1C(=N)N,-2.5985,88.11,-0.24047,-0.03431,0.20616,0.122243,32.63,-757.086064,-757.07727,-757.076325,-757.120111,9
140543,Cc1sncc1C=NO,1.2085,91.07,-0.22958,-0.04349,0.18609,0.108679,31.808,-776.912485,-776.90349,-776.902546,-776.947333,9
140544,Cc1sncc1C(N)=O,0.6695,83.05,-0.25577,-0.04613,0.20964,0.110214,31.658,-776.988733,-776.980115,-776.979171,-777.022658,9
140545,Cc1sncc1N1CC1,2.247,90.44,-0.23887,-0.02451,0.21436,0.133081,31.542,-740.978934,-740.970298,-740.969354,-741.013555,9
140546,Cc1sncc1NC=N,0.3831,92.9,-0.21097,-0.02874,0.18223,0.121607,30.332,-757.075221,-757.066863,-757.065918,-757.10919,9
140547,Cc1sncc1NC=O,0.4593,85.79,-0.22923,-0.03177,0.19746,0.109795,30.932,-776.977097,-776.968335,-776.967391,-777.011824,9
140548,Cc1sncc1[N+](=O)[O-],-2.2599,78.3,-0.29039,-0.09063,0.19976,0.085636,28.304,-812.81031,-812.802341,-812.801397,-812.843836,9
140549,C=COc1cnsc1C,-1.2345,91.35,-0.22522,-0.03215,0.19307,0.119711,32.356,-760.878011,-760.86885,-760.867906,-760.913384,9
140550,C=Cc1nsc(C)c1Cl,-0.9902,100.12,-0.23852,-0.04627,0.19225,0.106309,32.566,-1145.278738,-1145.269477,-1145.268533,-1145.314337,9
140551,C#Cc1nsc(C)c1Cl,1.4313,97.37,-0.24687,-0.05467,0.1922,0.082007,29.895,-1144.045126,-1144.036925,-1144.035981,-1144.078839,9
140552,C=Cc1nsc(C)c1C,-1.4853,100.07,-0.22469,-0.03899,0.1857,0.143099,34.847,-724.96873,-724.958845,-724.957901,-725.004869,9
140553,C#Cc1nsc(C)c1C,1.2306,96.79,-0.23689,-0.04198,0.19491,0.118887,32.182,-723.735886,-723.727037,-723.726093,-723.770368,9
140554,C=Cc1nsc(C)c1N,0.4984,97.24,-0.20672,-0.03458,0.17214,0.133014,34.194,-741.015474,-741.006212,-741.005268,-741.049756,9
140555,C#Cc1nsc(C)c1N,-0.7067,94.39,-0.2095,-0.03887,0.17063,0.108445,33.879,-739.784216,-739.774965,-739.774021,-739.818448,9
140556,C=Cc1nsc(C)c1O,1.7353,93.42,-0.21841,-0.03556,0.18285,0.119954,31.501,-760.893031,-760.884549,-760.883605,-760.926436,9
140557,C#Cc1nsc(C)c1O,-2.4597,90.36,-0.22548,-0.04173,0.18375,0.095706,32.894,-759.657332,-759.648153,-759.647209,-759.691972,9
140558,Cc1snc(CN)c1Cl,0.291,93.95,-0.24048,-0.03086,0.20962,0.118748,34.043,-1162.530972,-1162.521139,-1162.520195,-1162.567736,9
140559,CC1=[SH]N(C)C([NH])=C1Cl,-2.3018,97.82,-0.19881,-0.03167,0.16714,0.117123,32.787,-1162.510863,-1162.501391,-1162.500447,-1162.547145,9
140560,Cc1snc(C#N)c1C,-5.2437,89.72,-0.26768,-0.06437,0.20331,0.108641,30.038,-739.839742,-739.831294,-739.83035,-739.873803,9
140561,Cc1snc(CN)c1C,-0.0146,93.13,-0.23615,-0.01696,0.21919,0.155516,36.371,-742.216316,-742.205988,-742.205044,-742.252478,9
140562,CC1=[SH]N(C)C([NH])=C1C,0.336,97.11,-0.18699,-0.01569,0.1713,0.154285,34.982,-742.203237,-742.193326,-742.192382,-742.239005,9
140563,Cc1snc(C#N)c1N,4.7614,87.34,-0.22866,-0.06095,0.16771,0.098113,31.808,-755.887886,-755.878998,-755.878054,-755.921921,9
140564,Cc1snc(CN)c1N,-1.2859,91.05,-0.19553,-0.00988,0.18565,0.145969,35.3,-758.271537,-758.262008,-758.261064,-758.306044,9
140565,CC1=[SH]N(C)C([NH])=C1N,-0.6012,93.93,-0.16912,-0.01121,0.15791,0.142588,31.63,-758.252557,-758.243995,-758.243051,-758.2862,9
140566,Cc1snc(CN)c1O,1.179,86.6,-0.21883,-0.01865,0.20018,0.132421,35.007,-778.141977,-778.132038,-778.131094,-778.177984,9
140567,CC1=[SH]N(C)C([NH])=C1O,-1.3107,89.78,-0.18334,-0.01984,0.1635,0.130773,31.725,-778.12106,-778.112395,-778.111451,-778.154837,9
140568,Cc1snc(C=O)c1C,-4.5955,89.13,-0.25303,-0.06996,0.18307,0.119157,32.87,-760.908596,-760.89897,-760.898025,-760.945174,9
140569,Cc1snc(CO)c1C,-1.3425,89.58,-0.2409,-0.02272,0.21818,0.143472,35.299,-762.099821,-762.089879,-762.088935,-762.135407,9
140570,C[C]1C(=O)N(C)[SH]=C1C,1.8301,91.81,-0.20881,-0.01956,0.18925,0.142463,35.815,-762.113168,-762.102639,-762.101695,-762.15098,9
140571,Cc1snc(C=O)c1N,-2.6584,87.59,-0.21482,-0.06904,0.14578,0.109246,32.202,-776.969323,-776.960439,-776.959495,-777.003325,9
140572,Cc1snc(CO)c1N,3.5386,86.9,-0.21329,-0.02115,0.19214,0.132176,35.148,-778.147801,-778.137946,-778.137001,-778.183125,9
140573,CC1=[SH]N(C)C(=O)[C]1N,1.7017,88.72,-0.19307,-0.01498,0.17809,0.13226,35.351,-778.162436,-778.152459,-778.151515,-778.197526,9
140574,C=Cc1c(N)nsc1C,2.3707,95.68,-0.21065,-0.03043,0.18022,0.133301,34.162,-741.023205,-741.014123,-741.013179,-741.057036,9
140575,C#Cc1c(N)nsc1C,2.299,93.33,-0.20538,-0.02842,0.17696,0.107608,30.804,-739.797973,-739.789808,-739.788863,-739.830898,9
140576,Cc1snc(N)c1C#N,1.3405,86.61,-0.22545,-0.04943,0.17602,0.097413,28.539,-755.903454,-755.895679,-755.894734,-755.936239,9
140577,Cc1snc(N)c1CN,3.0228,90.1,-0.2098,-0.00992,0.19988,0.145634,35.66,-758.272971,-758.263202,-758.262257,-758.308068,9
140578,Cc1snc(N)c1C=O,-1.2592,87.18,-0.2158,-0.06264,0.15316,0.108744,30.658,-776.981008,-776.972566,-776.971622,-777.014605,9
140579,Cc1snc(N)c1CO,-1.2017,86.16,-0.21623,-0.01859,0.19764,0.133008,34.9,-778.152592,-778.142981,-778.142037,-778.18754,9
140580,Cc1snc(NN)c1C,0.9156,90.98,-0.2149,-0.01529,0.19961,0.144999,35.501,-758.242776,-758.232917,-758.231973,-758.277941,9
140581,Cc1snc(NO)c1C,0.074,87.96,-0.21978,-0.01588,0.2039,0.131841,34.846,-778.104717,-778.094956,-778.094012,-778.139894,9
140582,C=C[C]1C(=O)N[SH]=C1C,0.5754,93.34,-0.21107,-0.04543,0.16564,0.12009,33.412,-760.903092,-760.893736,-760.892792,-760.938609,9
140583,C#C[C]1C(=O)N[SH]=C1C,-2.0282,90.29,-0.21715,-0.04497,0.17218,0.095205,29.133,-759.672189,-759.664386,-759.663442,-759.704925,9
140584,CC1=[SH]NC(=O)[C]1CN,-0.9796,87.18,-0.21411,-0.02573,0.18838,0.132516,34.949,-778.150843,-778.14097,-778.140026,-778.186495,9
140585,Cc1s[nH]c2nncc1-2,6.5362,86.87,-0.2135,-0.06779,0.14571,0.098318,25.125,-755.834428,-755.827915,-755.826971,-755.86575,9
140586,Cc1snnc1C1CC1,-0.5461,91.19,-0.23986,-0.04707,0.19279,0.132641,31.821,-740.980312,-740.971498,-740.970554,-741.015564,9
140587,Cc1snnc1C1CN1,2.094,85.65,-0.24949,-0.04876,0.20073,0.121204,30.966,-757.01327,-757.004585,-757.003641,-757.04852,9
140588,Cc1snnc1C1CO1,-0.7548,81.68,-0.2584,-0.05631,0.20209,0.108489,30.145,-776.893191,-776.884672,-776.883728,-776.927924,9
140589,C=CCc1nnsc1C,-2.1951,91.2,-0.25336,-0.04868,0.20468,0.131418,33.095,-740.987833,-740.978437,-740.977492,-741.023752,9
140590,C#CCc1nnsc1C,1.8295,86.77,-0.25752,-0.05289,0.20463,0.107429,32.442,-739.755579,-739.746438,-739.745493,-739.790759,9
140591,Cc1snnc1CC#N,-0.6635,81.47,-0.2707,-0.06459,0.20611,0.097086,30.338,-755.86264,-755.853876,-755.852932,-755.897663,9
140592,Cc1snnc1CCN,-1.3181,89.4,-0.24043,-0.04831,0.19212,0.144253,34.497,-758.243622,-758.233756,-758.232811,-758.280315,9
140593,Cc1snnc1CC=O,2.7639,83.58,-0.25604,-0.0621,0.19394,0.107053,31.41,-776.93408,-776.924803,-776.923859,-776.970994,9
140594,Cc1snnc1CCO,2.6542,86.27,-0.25265,-0.05989,0.19276,0.132263,32.926,-778.126676,-778.117419,-778.116475,-778.162455,9
140595,Cc1snnc1N1CC1,0.8468,87.78,-0.24695,-0.05057,0.19638,0.120852,30.869,-757.01481,-757.006281,-757.005337,-757.049178,9
140596,Cc1snnc1[N+](=O)[O-],3.0849,75.1,-0.28546,-0.09798,0.18748,0.072833,27.891,-828.831758,-828.823765,-828.822821,-828.865613,9
140597,C=COc1nnsc1C,0.0697,88.32,-0.22526,-0.05581,0.16945,0.107073,29.782,-776.911561,-776.90311,-776.902165,-776.946744,9
140598,CC1=[SH]N(N)C([NH])=C1C,0.4353,94.83,-0.18842,-0.01857,0.16985,0.143639,34.384,-758.224612,-758.215148,-758.214204,-758.259398,9
140599,C[C]1C(=O)N(N)[SH]=C1C,2.0408,88.2,-0.21162,-0.02099,0.19063,0.131036,31.616,-778.133006,-778.124182,-778.123238,-778.167243,9
140600,C[C]1SN(O)C([NH])=C1C,1.0171,91.25,-0.20142,-0.02462,0.1768,0.130635,35.674,-778.080831,-778.070904,-778.06996,-778.116126,9
140601,C=CC12CC1NC(=S)N2,-4.9728,94.73,-0.20449,-0.00551,0.19898,0.134791,32.267,-740.995631,-740.987236,-740.986292,-741.029063,9
140602,CCC12CC1NC(=S)N2,-5.3902,94.03,-0.20144,0.0027,0.20414,0.158105,34.208,-742.208226,-742.199221,-742.198277,-742.242426,9
140603,C=CC12CNC(=S)N1C2,-4.143,93.94,-0.20746,-0.02496,0.1825,0.134663,31.188,-740.975458,-740.967155,-740.96621,-741.009081,9
140604,CCC12CNC(=S)N1C2,4.7566,94.66,-0.20456,-0.02173,0.18283,0.1583,33.04,-742.189707,-742.180932,-742.179988,-742.223805,9
140605,C=CC1C2CNC(=S)N12,-4.9229,92.5,-0.20689,-0.02539,0.1815,0.134801,30.791,-740.970987,-740.962674,-740.96173,-741.005193,9
140606,CCC1C2CNC(=S)N12,-2.9731,93.55,-0.20518,-0.02258,0.1826,0.158636,32.657,-742.186238,-742.177516,-742.176571,-742.220269,9
140607,C=CC1C2NC(=S)NC12,-5.0265,96.25,-0.20665,-0.00296,0.20369,0.134929,31.917,-740.991735,-740.983239,-740.982295,-741.025584,9
140608,CCC1C2NC(=S)NC12,5.709,95.1,-0.2016,0.00298,0.20458,0.158389,33.825,-742.20464,-742.195605,-742.194661,-742.239159,9
140609,CCC1(NC(N)=S)CC1,1.7142,95.9,-0.19839,0.00099,0.19938,0.179615,38.956,-743.396563,-743.386131,-743.385187,-743.432474,9
140610,CCC1CC1NC(N)=S,-1.4182,97.26,-0.20177,-0.00129,0.20048,0.180085,38.501,-743.395479,-743.385052,-743.384108,-743.431788,9
140611,CC(C1CC1)S(C)(=O)=O,-3.7368,85.7,-0.26944,0.0603,0.32974,0.176015,38.751,-784.300162,-784.289649,-784.288705,-784.335942,9
140612,CCC1CC1S(C)(=O)=O,0.1359,86.63,-0.27771,0.05122,0.32893,0.176155,38.527,-784.29991,-784.289361,-784.288416,-784.336085,9
140613,CC(C1CC1)S(N)(=O)=O,-1.8606,81.32,-0.27432,0.05911,0.33343,0.165486,38.105,-800.357175,-800.346918,-800.345974,-800.392647,9
140614,CCC1CC1S(N)(=O)=O,4.2299,81.79,-0.28578,0.04416,0.32994,0.165264,38.199,-800.348482,-800.338154,-800.33721,-800.384559,9
140615,CC(C1CC1)S(=O)(=O)O,-1.695,77.36,-0.28648,0.04464,0.33112,0.153043,37.028,-820.24014,-820.230027,-820.229083,-820.275982,9
140616,CCC1CC1S(=O)(=O)O,3.921,78.04,-0.29352,0.04079,0.33431,0.153123,36.827,-820.238228,-820.228126,-820.227182,-820.273992,9
140617,C=CC1Cc2cscc21,-0.8635,99.11,-0.23053,-0.0122,0.21833,0.133724,30.917,-707.662593,-707.65459,-707.653646,-707.695831,9
140618,C#CC1Cc2cscc21,-0.426,94.03,-0.23491,-0.01587,0.21904,0.109737,30.233,-706.430734,-706.422963,-706.422019,-706.463495,9
140619,CCC1Cc2cscc21,-1.2372,97.86,-0.22765,-0.00839,0.21926,0.157133,32.785,-708.876321,-708.867792,-708.866847,-708.910064,9
140620,C=CC1Cc2csnc21,0.7247,91.65,-0.24716,-0.03294,0.21422,0.12201,29.758,-723.712783,-723.704956,-723.704012,-723.745862,9
140621,C#CC1Cc2csnc21,-0.3103,89.9,-0.25206,-0.03798,0.21408,0.098051,29.115,-722.48065,-722.473049,-722.472105,-722.513311,9
140622,CCC1Cc2csnc21,-0.6983,93.7,-0.24404,-0.0302,0.21384,0.145539,31.666,-724.927618,-724.919268,-724.918324,-724.961224,9
140623,C=CC1Cc2nscc21,-2.2677,94.64,-0.247,-0.03375,0.21325,0.122029,29.837,-723.713365,-723.705537,-723.704593,-723.746471,9
140624,C#CC1Cc2nscc21,-1.7171,89.6,-0.2522,-0.03785,0.21435,0.098034,29.133,-722.481004,-722.473412,-722.472467,-722.513643,9
140625,CCC1Cc2nscc21,-2.4987,94.0,-0.24378,-0.02977,0.21401,0.145432,31.726,-724.927042,-724.918692,-724.917748,-724.96057,9
140626,C=CC1Cc2nsnc21,2.3303,87.3,-0.2594,-0.05802,0.20138,0.110197,28.805,-739.762622,-739.754937,-739.753993,-739.795617,9
140627,C#CC1Cc2nsnc21,-1.8716,85.54,-0.26423,-0.06336,0.20087,0.086262,28.124,-738.529927,-738.522481,-738.521537,-738.562482,9
140628,CCC1Cc2nsnc21,-2.5402,89.34,-0.25614,-0.05514,0.201,0.133747,30.707,-740.977682,-740.969474,-740.968529,-741.011201,9
140629,CCc1ccccc1Cl,0.9687,93.9,-0.24109,-0.00951,0.23158,0.147055,31.768,-770.353886,-770.3455,-770.344556,-770.387506,9
140630,CCc1cccc(Cl)c1,-1.9688,95.11,-0.24128,-0.01015,0.23113,0.146811,31.855,-770.355144,-770.346618,-770.345674,-770.389628,9
140631,C=Cc1ccc(C=C)s1,0.0,117.55,-0.20075,-0.05217,0.14858,0.132382,32.934,-707.702768,-707.693779,-707.692835,-707.737619,9
140632,C=Cc1ccc(CC)s1,0.722,108.45,-0.20453,-0.03403,0.1705,0.155705,34.846,-708.910969,-708.901376,-708.900431,-708.946949,9
140633,CCc1ccc(CC)s1,0.0,102.5,-0.21237,-0.00173,0.21064,0.17913,36.726,-710.119374,-710.109257,-710.108313,-710.155885,9
140634,CCc1cc(C)c(C)s1,0.3361,103.03,-0.20755,0.00234,0.20989,0.177865,38.018,-710.124069,-710.113293,-710.112349,-710.161636,9
140635,C=Cc1csc(CC)c1,-0.467,105.02,-0.2101,-0.02839,0.18171,0.155594,32.889,-708.909635,-708.900931,-708.899987,-708.944017,9
140636,CCc1ccc(Cl)cc1,-2.2773,95.8,-0.23694,-0.01094,0.226,0.146801,31.835,-770.354927,-770.346393,-770.345448,-770.389361,9
140637,CCc1ccc(Cl)cn1,1.1262,91.94,-0.24984,-0.03445,0.21539,0.135146,30.809,-786.404028,-786.395643,-786.394699,-786.43831,9
140638,CCc1ccc(CN)s1,0.7786,99.2,-0.21093,-0.00138,0.20955,0.16852,36.06,-726.160779,-726.150868,-726.149924,-726.196896,9
140639,CCc1cc(C)c(N)s1,-1.1844,100.25,-0.18154,0.01206,0.1936,0.166996,37.902,-726.168443,-726.157936,-726.156991,-726.204738,9
140640,C=Cc1cc(CC)sn1,1.2987,100.15,-0.23072,-0.03788,0.19284,0.144282,33.638,-724.964734,-724.955442,-724.954498,-725.0007,9
140641,C=Cc1ccc(C=O)s1,-3.6354,104.02,-0.23103,-0.07822,0.15281,0.109077,30.626,-743.651785,-743.64328,-743.642335,-743.685909,9
140642,CCc1ccc(C=O)s1,4.0746,96.58,-0.24107,-0.06379,0.17728,0.132427,32.535,-744.860741,-744.851644,-744.8507,-744.895895,9
140643,CCc1ccc(CO)s1,-1.2629,95.01,-0.22126,-0.01239,0.20887,0.155919,35.228,-746.040343,-746.030564,-746.029619,-746.07656,9
140644,CCc1cc(C)c(O)s1,-0.3566,95.52,-0.19831,0.00569,0.204,0.154458,36.949,-746.045355,-746.03503,-746.034086,-746.081354,9
140645,C=Cc1cc(C=C)sn1,1.1341,103.14,-0.23316,-0.05644,0.17672,0.120936,31.714,-723.754786,-723.746104,-723.74516,-723.789295,9
140646,C=Cc1cc(CC)ns1,0.863,100.57,-0.23642,-0.05232,0.1841,0.144171,33.684,-724.964539,-724.955205,-724.954261,-725.000184,9
140647,CCc1cc(CC)sn1,-1.0003,97.22,-0.24288,-0.02021,0.22267,0.167452,35.621,-726.174177,-726.164195,-726.16325,-726.211603,9
140648,CCc1cc(Cl)ccn1,0.213,91.12,-0.26082,-0.03272,0.2281,0.135157,30.784,-786.405304,-786.396941,-786.395997,-786.439566,9
140649,CCc1cc(Cl)c(C)[nH]1,-2.7839,92.86,-0.1961,0.03357,0.22967,0.156756,35.39,-787.587789,-787.577869,-787.576925,-787.623894,9
140650,CCc1cc(Cl)c(C)o1,-1.62,88.8,-0.21144,0.0121,0.22354,0.144305,33.929,-807.458999,-807.449437,-807.448493,-807.49452,9
140651,CCc1cc(Cl)c(C)s1,-1.4577,103.73,-0.22115,-0.01474,0.20641,0.141042,35.79,-1130.438311,-1130.428093,-1130.427149,-1130.475761,9
140652,CCc1cc(Cl)cn1C,3.5876,92.1,-0.20167,0.0323,0.23397,0.157102,34.68,-787.575342,-787.565655,-787.564711,-787.610986,9
140653,CCc1cc(Cl)cn1N,2.5497,88.93,-0.20525,0.02804,0.23329,0.146092,34.337,-803.595674,-803.586301,-803.585356,-803.630472,9
140654,CCc1cc(Cl)cn1O,3.1608,85.38,-0.21019,0.02205,0.23224,0.132661,33.876,-823.4517,-823.442374,-823.44143,-823.486516,9
140655,CCc1cc(Cl)cnn1,-0.0664,87.17,-0.23946,-0.05768,0.18178,0.12264,30.118,-802.419467,-802.411139,-802.410195,-802.453957,9
140656,CCc1cc(Cl)c(N)[nH]1,1.885,88.91,-0.18903,0.03959,0.22862,0.145953,35.02,-803.632878,-803.623103,-803.622159,-803.668608,9
140657,CCc1cc(Cl)c(N)o1,0.9917,85.63,-0.18686,0.02602,0.21288,0.133542,33.741,-823.505163,-823.495806,-823.494861,-823.540143,9
140658,CCc1cc(Cl)c(N)s1,-0.6919,100.83,-0.19513,-0.0022,0.19293,0.130269,35.692,-1146.483377,-1146.473465,-1146.472521,-1146.519356,9
140659,CCc1cc(Cl)c(O)[nH]1,-1.9138,84.68,-0.18506,0.04348,0.22854,0.133496,34.193,-823.510818,-823.501385,-823.500441,-823.54587,9
140660,CCc1cc(Cl)c(O)o1,-2.7658,80.39,-0.19758,0.02368,0.22126,0.120809,32.79,-843.379437,-843.370198,-843.369254,-843.41437,9
140661,CCc1cc(Cl)c(O)s1,-2.5188,96.15,-0.2067,-0.00876,0.19794,0.117258,32.815,-1166.355637,-1166.346444,-1166.3455,-1166.391092,9
140662,CCc1ccc(NC)s1,1.3561,100.97,-0.17675,0.01599,0.19274,0.167569,36.665,-726.157009,-726.146882,-726.145937,-726.193195,9
140663,CCc1cc(CN)cs1,-1.1171,98.44,-0.21746,-0.00062,0.21684,0.168513,36.12,-726.160184,-726.150281,-726.149337,-726.196464,9
140664,CCc1cc(CN)ns1,-0.0778,93.58,-0.23669,-0.01968,0.21701,0.15693,34.997,-742.215243,-742.205494,-742.20455,-742.251644,9
140665,CCc1cc(CN)sn1,2.0253,93.41,-0.24202,-0.01959,0.22243,0.156937,34.983,-742.214389,-742.20467,-742.203726,-742.250384,9
140666,CCc1ccc(OC)s1,-0.7906,95.87,-0.19673,0.00892,0.20565,0.155406,35.188,-746.030895,-746.021153,-746.020209,-746.066502,9
140667,C=Cc1cc(C=O)cs1,1.7524,97.97,-0.22979,-0.05863,0.17116,0.108939,30.71,-743.650981,-743.642491,-743.641546,-743.685317,9
140668,CCc1cc(C=O)cs1,-3.5238,94.17,-0.24004,-0.05671,0.18333,0.132248,32.627,-744.859313,-744.850238,-744.849294,-744.894459,9
140669,CCc1cc(CO)cs1,0.7233,94.38,-0.22538,-0.00841,0.21697,0.155845,35.343,-746.039872,-746.030099,-746.029155,-746.076123,9
140670,C=Cc1cc(C=O)ns1,4.8505,92.74,-0.25427,-0.08116,0.17311,0.097023,29.658,-759.694273,-759.685894,-759.68495,-759.728605,9
140671,CCc1cc(C=O)ns1,3.5995,89.2,-0.25966,-0.07005,0.18961,0.120695,31.496,-760.910827,-760.901921,-760.900977,-760.946448,9
140672,CCc1cc(CO)ns1,-3.7173,89.81,-0.247,-0.0308,0.2162,0.143953,34.203,-762.096153,-762.086488,-762.085543,-762.132772,9
140673,C=Cc1cc(C=O)sn1,2.6194,92.54,-0.24926,-0.08819,0.16107,0.097298,29.582,-759.700786,-759.692523,-759.691579,-759.734602,9
140674,CCc1cc(C=O)sn1,-1.3133,89.56,-0.26688,-0.08453,0.18235,0.12063,31.539,-760.909322,-760.900404,-760.89946,-760.944345,9
140675,CCc1cc(CO)sn1,0.2918,89.51,-0.2492,-0.02731,0.22189,0.144243,34.188,-762.093147,-762.083576,-762.082632,-762.129123,9
140676,C#Cc1csc(C=C)c1,0.2246,106.04,-0.21629,-0.04503,0.17126,0.108456,32.259,-706.471004,-706.462359,-706.461415,-706.505105,9
140677,C#Cc1ccc(C=C)s1,-0.6199,112.95,-0.20932,-0.05551,0.15381,0.10848,32.224,-706.472433,-706.463752,-706.462808,-706.506482,9
140678,C#Cc1ccc(C#C)s1,0.0,108.47,-0.21824,-0.05848,0.15976,0.084528,31.512,-705.241789,-705.233421,-705.232477,-705.275001,9
140679,C#Cc1csc(CC)c1,0.8345,101.71,-0.22011,-0.02422,0.19589,0.131827,34.184,-707.680294,-707.671078,-707.670134,-707.71522,9
140680,C#Cc1ccc(CC)s1,1.2142,104.52,-0.21418,-0.03361,0.18057,0.131835,34.14,-707.681164,-707.671899,-707.670955,-707.71622,9
140681,C=Cc1cc(C#N)cs1,3.9437,98.5,-0.23708,-0.06238,0.1747,0.098326,29.982,-722.576353,-722.568109,-722.567164,-722.610337,9
140682,C=Cc1ccc(C#N)s1,4.5609,102.38,-0.23606,-0.07751,0.15855,0.098417,29.886,-722.577502,-722.569301,-722.568357,-722.611084,9
140683,C#Cc1cc(C#N)cs1,-3.685,95.7,-0.24705,-0.06642,0.18063,0.074414,29.209,-721.345023,-721.337122,-721.336177,-721.378027,9
140684,C#Cc1ccc(C#N)s1,-4.2503,99.61,-0.24501,-0.07977,0.16524,0.074455,29.149,-721.344479,-721.33654,-721.335596,-721.377486,9
140685,CCc1cc(C#N)cs1,4.5993,94.58,-0.24861,-0.04587,0.20274,0.121743,31.871,-723.786316,-723.777517,-723.776573,-723.821069,9
140686,CCc1ccc(C#N)s1,5.1577,96.63,-0.24476,-0.05584,0.18892,0.121781,31.804,-723.785615,-723.776774,-723.77583,-723.820465,9
140687,C=CC1=CC=CS1(=O)=O,1.7412,87.2,-0.24135,-0.09158,0.14977,0.107914,31.307,-780.699284,-780.690814,-780.689869,-780.732946,9
140688,C=CC1=CCCS1(=O)=O,0.8778,85.97,-0.2518,-0.05178,0.20002,0.131755,32.691,-781.914521,-781.905638,-781.904694,-781.94886,9
140689,C=CC1C=CCS1(=O)=O,2.8098,82.5,-0.26248,-0.01437,0.24811,0.131408,32.658,-781.90735,-781.898662,-781.897718,-781.941295,9
140690,C=CC1CC=CS1(=O)=O,1.9113,82.68,-0.26624,-0.02806,0.23818,0.131638,32.601,-781.904074,-781.895343,-781.894399,-781.938171,9
140691,C=CC1CCCS1(=O)=O,-3.3237,83.54,-0.26331,-0.00682,0.25649,0.155716,34.061,-783.115261,-783.106265,-783.105321,-783.149681,9
140692,CC=C1C=CCS1(=O)=O,2.2216,88.75,-0.243,-0.04952,0.19348,0.131045,31.205,-781.920079,-781.911907,-781.910963,-781.953013,9
140693,CC=C1CC=CS1(=O)=O,-3.0309,85.02,-0.25913,-0.0318,0.22733,0.130993,33.204,-781.911914,-781.90281,-781.901865,-781.947258,9
140694,CC=C1CCCS1(=O)=O,-2.3478,86.5,-0.25891,-0.02058,0.23833,0.155077,34.688,-783.123168,-783.113815,-783.112871,-783.157848,9
140695,CCC1=CC=CS1(=O)=O,-0.0267,82.97,-0.25159,-0.07564,0.17595,0.131459,33.195,-781.911124,-781.902167,-781.901223,-781.945222,9
140696,CCC1=CCCS1(=O)=O,0.9561,84.53,-0.26568,-0.01595,0.24973,0.155335,34.566,-783.127365,-783.117961,-783.117017,-783.162296,9
140697,CCC1(C)CCS1(=O)=O,-1.1846,84.87,-0.27012,0.05598,0.3261,0.177072,37.92,-784.316451,-784.306285,-784.305341,-784.351852,9
140698,CCC1C=CCS1(=O)=O,2.3529,82.72,-0.27473,-0.00919,0.26554,0.154995,34.508,-783.121695,-783.11252,-783.111576,-783.156198,9
140699,CCC1C(C)CS1(=O)=O,4.5427,84.9,-0.27282,0.04454,0.31736,0.177576,37.528,-784.307937,-784.297887,-784.296943,-784.342899,9
140700,CCC1CC=CS1(=O)=O,-3.0201,82.37,-0.27385,-0.02438,0.24947,0.15552,34.311,-783.118291,-783.109254,-783.108309,-783.152317,9
140701,CCC1CC(C)S1(=O)=O,-0.2697,85.93,-0.27008,0.05151,0.32159,0.177288,37.557,-784.319833,-784.309573,-784.308629,-784.355516,9
140702,CCC1CCCS1(=O)=O,1.3721,84.7,-0.26888,0.05794,0.32682,0.179048,36.018,-784.330875,-784.321321,-784.320377,-784.366207,9
140703,CCc1cc(C)sc1C,-0.5389,102.66,-0.20771,0.00099,0.2087,0.178031,37.977,-710.123729,-710.113095,-710.112151,-710.160427,9
140704,CCc1c(C)csc1C,1.1368,100.89,-0.21244,0.00335,0.21579,0.178225,37.869,-710.122596,-710.112166,-710.111221,-710.158563,9
140705,CCc1cc(C)sc1N,0.88,99.69,-0.18176,0.01178,0.19354,0.167154,37.832,-726.168138,-726.157733,-726.156789,-726.204026,9
140706,CCc1c(C)csc1N,1.0245,97.86,-0.18496,0.01486,0.19982,0.167194,37.873,-726.167736,-726.157459,-726.156515,-726.20322,9
140707,CCc1cc(C)sc1O,0.5606,95.27,-0.19831,0.00423,0.20254,0.154534,36.917,-746.04506,-746.034767,-746.033823,-746.080917,9
140708,CCc1c(C)csc1O,0.1311,93.66,-0.2007,0.00716,0.20786,0.154595,36.934,-746.04457,-746.034399,-746.033455,-746.080041,9
140709,CCc1c(Cl)ccn1C,-3.6752,90.9,-0.2012,0.03298,0.23418,0.157152,34.632,-787.576149,-787.566502,-787.565558,-787.611576,9
140710,CCc1c(Cl)ccn1N,-3.7485,87.62,-0.20287,0.02875,0.23162,0.146161,34.296,-803.595808,-803.586429,-803.585485,-803.630597,9
140711,CCc1c(Cl)ccn1O,-2.865,84.17,-0.20913,0.02233,0.23146,0.132618,33.861,-823.45234,-823.442954,-823.442009,-823.487503,9
140712,CCc1c(Cl)c[nH]c1C,-3.2614,90.87,-0.20126,0.03516,0.23642,0.15689,35.41,-787.584609,-787.574775,-787.573831,-787.620229,9
140713,CCc1c(Cl)c[nH]c1N,2.9397,86.6,-0.20187,0.03929,0.24116,0.146069,35.01,-803.630037,-803.620356,-803.619412,-803.665301,9
140714,CCc1c(Cl)c[nH]c1O,2.5984,82.54,-0.18986,0.04554,0.2354,0.133214,34.502,-823.507841,-823.498296,-823.497352,-823.542814,9
140715,CCc1c(Cl)cnn1C,-2.3872,86.64,-0.22848,0.01309,0.24157,0.145859,33.215,-803.620599,-803.611152,-803.610208,-803.656062,9
140716,CCc1c(Cl)cnn1N,-2.3755,83.34,-0.23061,0.00893,0.23954,0.135069,32.755,-819.64376,-819.634591,-819.633647,-819.678579,9
140717,CCc1c(Cl)cnn1O,-1.7466,80.11,-0.23059,0.01314,0.24373,0.121313,32.549,-839.498495,-839.489173,-839.488229,-839.533794,9
140718,CCc1c(Cl)coc1C,1.6228,86.61,-0.2175,0.01171,0.22921,0.144487,33.905,-807.453529,-807.44404,-807.443096,-807.488736,9
140719,CCc1c(Cl)coc1N,2.3223,83.28,-0.19185,0.02575,0.2176,0.133417,33.868,-823.500097,-823.490702,-823.489757,-823.535264,9
140720,CCc1c(Cl)coc1O,-1.8554,78.77,-0.20504,0.02055,0.22559,0.120908,32.878,-843.377871,-843.368663,-843.367719,-843.412702,9
140721,CCc1c(Cl)csc1C,1.3036,101.58,-0.22618,-0.01351,0.21267,0.141035,35.768,-1130.436286,-1130.426179,-1130.425235,-1130.473204,9
140722,CCc1c(Cl)csc1N,-1.7108,98.64,-0.19902,-0.0028,0.19622,0.130184,35.743,-1146.481337,-1146.471501,-1146.470557,-1146.517033,9
140723,CCc1c(Cl)csc1O,-1.9703,94.42,-0.21537,-0.01058,0.20479,0.117643,34.733,-1166.357221,-1166.347536,-1166.346592,-1166.392695,9
140724,CCC1(C)CN1C(N)=S,-4.7914,98.33,-0.20222,-0.01383,0.18839,0.178793,38.974,-743.39162,-743.381054,-743.380109,-743.427695,9
140725,CCC1C(C)N1C(N)=S,-2.2153,99.19,-0.20307,-0.014,0.18907,0.17881,38.89,-743.392611,-743.381791,-743.380847,-743.429505,9
140726,CCC1CCN1C(N)=S,-5.5886,98.98,-0.19483,0.00833,0.20316,0.180652,37.179,-743.400384,-743.390231,-743.389287,-743.436177,9
140727,CCc1ccncc1Cl,-1.294,89.38,-0.25566,-0.03167,0.22399,0.135515,30.639,-786.401401,-786.393141,-786.392197,-786.435022,9
140728,CCc1cc(N)c(C)s1,-0.8043,99.7,-0.1845,0.00816,0.19266,0.167193,37.778,-726.17083,-726.16036,-726.159416,-726.207331,9
140729,CCc1cc(NC)cs1,-0.855,99.36,-0.18538,0.00775,0.19313,0.167836,36.589,-726.160011,-726.150042,-726.149098,-726.195845,9
140730,CCc1cc(N)c(N)s1,0.4411,96.41,-0.18422,0.00584,0.19006,0.156883,37.13,-742.21676,-742.206759,-742.205815,-742.252178,9
140732,CCc1cc(N)c(O)s1,0.3796,92.11,-0.18358,0.00656,0.19014,0.143915,36.524,-762.090196,-762.080242,-762.079298,-762.125547,9
140733,C=CC1=CCNC(=S)N1,4.6316,100.78,-0.20493,-0.04496,0.15997,0.135567,32.23,-741.021037,-741.012242,-741.011298,-741.055678,9
140734,C=CC1CCNC(=S)N1,-5.7751,95.78,-0.19564,0.00029,0.19593,0.159874,33.327,-742.217876,-742.209042,-742.208098,-742.252305,9
140735,CC=C1CCNC(=S)N1,-4.9041,105.65,-0.19996,-0.0141,0.18586,0.159376,33.998,-742.233478,-742.224325,-742.223381,-742.268061,9
140736,CCC1=CCNC(=S)N1,-4.3493,99.06,-0.20338,-0.01781,0.18557,0.158989,34.171,-742.233871,-742.224447,-742.223503,-742.269662,9
140737,CCC1(C)CNC(=S)N1,-5.4334,97.68,-0.19845,0.00643,0.20488,0.181317,36.884,-743.431629,-743.42186,-743.420916,-743.466561,9
140738,CCC1CCNC(=S)N1,-5.7112,99.26,-0.19319,0.01263,0.20582,0.183071,35.523,-743.432604,-743.42307,-743.422126,-743.467743,9
140739,CCc1cc(=NC)s[nH]1,-2.934,100.31,-0.19805,-0.01508,0.18297,0.155008,36.091,-742.197147,-742.187071,-742.186127,-742.23311,9
140740,CCC1=C(C)N[SH]=C1[NH],0.5643,96.94,-0.2011,-0.01723,0.18387,0.155688,36.212,-742.204962,-742.195116,-742.194171,-742.240114,9
140741,CCc1c(C)[nH]sc1=O,-0.0574,91.72,-0.21671,-0.02727,0.18944,0.143466,35.468,-762.109993,-762.100133,-762.099188,-762.145497,9
140742,CCC1=[SH]N(C)C([NH])=C1,1.585,96.92,-0.19018,-0.0184,0.17178,0.155459,35.762,-742.194974,-742.184837,-742.183893,-742.231527,9
140743,CCC1=[SH]N(N)C([NH])=C1,-2.1855,94.81,-0.1962,-0.02273,0.17347,0.144847,35.122,-758.217348,-758.207786,-758.206841,-758.252513,9
140744,CCc1cc(NN)ns1,1.7671,90.96,-0.20873,-0.01377,0.19496,0.145805,34.691,-758.242769,-758.233161,-758.232217,-758.278664,9
140745,CC[C]1C=C([NH])N(O)S1,1.8923,91.2,-0.20525,-0.02868,0.17657,0.131637,34.492,-778.073078,-778.063691,-778.062747,-778.108074,9
140746,CCC1=CC([N]N)=[SH]N1,-2.5306,97.51,-0.18123,-0.01021,0.17102,0.144352,35.576,-758.223382,-758.21352,-758.212576,-758.259005,9
140747,CCc1cc(NO)ns1,3.065,88.27,-0.21138,-0.02412,0.18726,0.132306,33.926,-778.098059,-778.088622,-778.087678,-778.133969,9
140748,CCC1=CC([N]O)=[SH]N1,-2.6795,92.81,-0.18741,-0.01331,0.1741,0.131648,34.91,-778.088826,-778.079217,-778.078273,-778.123918,9
140749,C#Cc1cc(C=C)sn1,-1.8068,100.56,-0.24093,-0.06334,0.17759,0.096896,30.961,-722.519622,-722.511204,-722.51026,-722.553538,9
140750,C#Cc1cc(CC)sn1,1.9544,97.13,-0.24044,-0.04345,0.19699,0.120233,32.899,-723.729676,-723.720645,-723.719701,-723.764839,9
140751,C=Cc1cc(C#N)ns1,5.6947,93.23,-0.2628,-0.08239,0.18041,0.086591,28.833,-738.62259,-738.614548,-738.613603,-738.656328,9
140752,C#Cc1cc(C#N)ns1,5.1967,90.88,-0.27302,-0.08801,0.18501,0.062637,28.055,-737.390417,-737.382705,-737.381761,-737.4233,9
140753,CCc1cc(C#N)ns1,-5.876,89.95,-0.27483,-0.06649,0.20834,0.109924,30.767,-739.833101,-739.824433,-739.823489,-739.868328,9
140754,C=CC1=CC=NS1(=O)=O,1.6664,82.47,-0.2659,-0.10753,0.15837,0.096834,29.874,-796.76532,-796.75716,-796.756215,-796.798782,9
140755,C=CC1=CCNS1(=O)=O,1.977,81.67,-0.25528,-0.05603,0.19925,0.120488,31.991,-797.959538,-797.950794,-797.94985,-797.993807,9
140756,C=CC1C=CNS1(=O)=O,3.1593,78.61,-0.24378,-0.01334,0.23044,0.120039,32.177,-797.956639,-797.948009,-797.947065,-797.990857,9
140757,C=CC1CCNS1(=O)=O,1.4049,80.14,-0.25846,-0.00541,0.25305,0.144436,33.445,-799.161656,-799.15267,-799.151726,-799.196019,9
140758,CC=C1C=CNS1(=O)=O,-2.0101,84.93,-0.22151,-0.04516,0.17635,0.11976,32.799,-797.971153,-797.962262,-797.961318,-798.005228,9
140759,CC=C1CCNS1(=O)=O,3.6536,82.24,-0.26154,-0.02123,0.24031,0.144053,33.802,-799.169036,-799.159875,-799.158931,-799.203665,9
140760,CCC1=CC=NS1(=O)=O,-2.4348,78.68,-0.28293,-0.09455,0.18838,0.120252,31.829,-797.974011,-797.965301,-797.964357,-798.00798,9
140761,CCC1=CCNS1(=O)=O,0.2016,80.35,-0.26287,-0.01909,0.24378,0.144051,33.901,-799.172944,-799.163688,-799.162743,-799.20774,9
140762,CCC1(C)CNS1(=O)=O,-1.8456,80.79,-0.26356,0.04717,0.31073,0.166138,37.075,-800.364066,-800.354152,-800.353208,-800.398694,9
140763,CCC1C=CNS1(=O)=O,2.8031,78.79,-0.23894,0.00263,0.24157,0.143668,34.049,-799.171254,-799.162189,-799.161244,-799.205646,9
140764,CCC1C(C)NS1(=O)=O,4.0126,81.08,-0.26416,0.0467,0.31086,0.166468,36.682,-800.358895,-800.348996,-800.348052,-800.393851,9
140765,CCC1CCNS1(=O)=O,-0.8461,80.56,-0.26047,0.05355,0.31402,0.167856,35.394,-800.378858,-800.369333,-800.368389,-800.413774,9
140766,CCc1cc(N)sc1C,-0.2209,99.74,-0.18279,0.01356,0.19635,0.167117,37.939,-726.167798,-726.157332,-726.156388,-726.203958,9
140767,CCc1c(C)nsc1C,2.1292,96.39,-0.23551,-0.01512,0.22039,0.166487,36.777,-726.178875,-726.168535,-726.167591,-726.215171,9
140768,CCc1cc(N)sc1N,0.4708,96.25,-0.17085,0.01946,0.19031,0.155919,37.846,-742.210594,-742.200158,-742.199214,-742.246661,9
140769,CCc1cc(N)sc1O,-0.8965,92.03,-0.18228,0.01404,0.19632,0.14346,36.861,-762.088038,-762.077907,-762.076963,-762.12349,9
140770,CCc1c(C)nsc1O,-0.9909,89.28,-0.22751,-0.0073,0.22021,0.143224,35.6,-762.101515,-762.091609,-762.090665,-762.137021,9
140771,CCc1cc(O)c(C)s1,-0.6833,95.18,-0.19862,0.00172,0.20034,0.154755,36.685,-746.048758,-746.038549,-746.037605,-746.084954,9
140772,CCc1cc(OC)cs1,-0.0454,94.72,-0.20009,-0.00213,0.19796,0.155351,35.212,-746.031751,-746.021996,-746.021052,-746.067834,9
140773,CCc1cc(O)c(N)s1,0.2015,91.64,-0.19847,-0.00065,0.19782,0.144782,35.598,-762.096821,-762.087206,-762.086262,-762.13205,9
140774,CCc1cc(OC)ns1,1.2827,89.79,-0.22509,-0.01914,0.20595,0.143988,33.87,-762.090715,-762.08117,-762.080226,-762.127275,9
140775,CCc1cc(O)c(O)s1,-0.1426,87.36,-0.19716,0.00037,0.19753,0.131655,35.198,-781.968723,-781.959123,-781.958178,-782.003883,9
140776,CCc1cc(OC)sn1,-1.0949,90.31,-0.23042,-0.00794,0.22248,0.143827,34.05,-762.087441,-762.077902,-762.076958,-762.123293,9
140777,CCC1=[SH]N(C)C(=O)[CH]1,-2.9958,91.29,-0.21248,-0.02644,0.18604,0.14365,34.564,-762.105122,-762.095287,-762.094342,-762.141415,9
140778,CCC1=[SH]N(N)C(=O)[CH]1,-2.6936,87.8,-0.21595,-0.02768,0.18827,0.13236,32.305,-778.125299,-778.11634,-778.115396,-778.160127,9
140779,C=CC1=CCOS1(=O)=O,0.0753,79.0,-0.26021,-0.0595,0.20071,0.107869,28.933,-817.847092,-817.83938,-817.838436,-817.879822,9
140780,C=CC1C=COS1(=O)=O,-3.7459,74.42,-0.26205,-0.01816,0.24389,0.107739,31.024,-817.83908,-817.830699,-817.829755,-817.872805,9
140781,C=CC1CCOS1(=O)=O,-4.5426,75.41,-0.27917,-0.01394,0.26523,0.132283,32.125,-819.04649,-819.037816,-819.036871,-819.080503,9
140782,CC=C1C=COS1(=O)=O,-4.0073,80.37,-0.23809,-0.05427,0.18382,0.10736,31.64,-817.853045,-817.844308,-817.843364,-817.887316,9
140783,CC=C1CCOS1(=O)=O,-4.2417,78.32,-0.27011,-0.02695,0.24316,0.131605,32.778,-819.054143,-819.045118,-819.044174,-819.088763,9
140784,CCC1=CCOS1(=O)=O,-1.2891,76.84,-0.27633,-0.02817,0.24816,0.131499,32.791,-819.057803,-819.0487,-819.047756,-819.092736,9
140785,CCC1(C)COS1(=O)=O,3.9665,76.84,-0.29157,0.02263,0.3142,0.153977,35.862,-820.248219,-820.238508,-820.237564,-820.282946,9
140786,CCC1C=COS1(=O)=O,-1.388,75.27,-0.25665,-0.00251,0.25414,0.131216,32.982,-819.055725,-819.04683,-819.045886,-819.090049,9
140787,CCC1C(C)OS1(=O)=O,2.2143,76.99,-0.28858,0.03358,0.32216,0.154051,35.509,-820.253465,-820.243743,-820.242799,-820.288728,9
140788,CCC1CC(O)S1(=O)=O,-0.456,79.13,-0.25706,0.03154,0.2886,0.15393,36.212,-820.236762,-820.226826,-820.225882,-820.272364,9
140789,CCC1CCOS1(=O)=O,-2.5701,76.82,-0.29079,0.04954,0.34033,0.155905,34.019,-820.261094,-820.251972,-820.251028,-820.295772,9
140790,CCc1cc(O)sc1C,0.1174,94.68,-0.19534,0.00787,0.20321,0.15438,37.019,-746.043704,-746.033239,-746.032295,-746.080276,9
140791,CCc1cc(O)sc1N,1.0384,91.31,-0.18354,0.00868,0.19222,0.143419,36.826,-762.086828,-762.076662,-762.075718,-762.122563,9
140792,CCc1cc(O)sc1O,0.4494,87.24,-0.19675,0.00032,0.19707,0.130851,35.876,-781.964031,-781.954062,-781.953118,-781.999429,9
140793,CCc1cc(=O)sn1C,5.8217,92.47,-0.20944,-0.02199,0.18745,0.143738,34.921,-762.098763,-762.08899,-762.088046,-762.13408,9
140794,CCc1cc(=O)sn1N,6.4584,88.77,-0.21318,-0.0268,0.18638,0.132347,34.645,-778.116632,-778.107063,-778.106119,-778.151645,9
140795,C=Cc1ccsc1C=C,0.0335,104.63,-0.20724,-0.04751,0.15973,0.132604,32.846,-707.693953,-707.685141,-707.684197,-707.728116,9
140796,C#Cc1sccc1C=C,-0.5871,105.85,-0.21514,-0.04804,0.1671,0.108598,32.19,-706.473039,-706.464476,-706.463532,-706.506726,9
140797,C#Cc1ccsc1C#C,-0.3522,100.82,-0.22128,-0.05272,0.16856,0.084502,31.504,-705.240502,-705.23218,-705.231236,-705.273678,9
140798,C=Cc1sccc1CC,0.5249,103.7,-0.2105,-0.03259,0.17791,0.156256,34.622,-708.907378,-708.89814,-708.897196,-708.941939,9
140799,C#Cc1sccc1CC,-0.8103,101.05,-0.21747,-0.03294,0.18453,0.131802,34.155,-707.681205,-707.671986,-707.671041,-707.716212,9
140800,CCc1ccsc1CC,0.7994,100.51,-0.21659,-0.00143,0.21516,0.179148,36.742,-710.117181,-710.10713,-710.106186,-710.153576,9
140801,C=Cc1ccsc1C#N,2.2716,96.01,-0.23977,-0.07329,0.16648,0.098613,29.754,-722.57484,-722.566713,-722.565768,-722.608468,9
140802,C#Cc1ccsc1C#N,-2.6073,93.79,-0.24901,-0.07445,0.17456,0.074457,29.118,-721.343217,-721.33532,-721.334376,-721.376207,9
140803,CCc1ccsc1C#N,0.4489,93.98,-0.24922,-0.05445,0.19477,0.121781,31.791,-723.785878,-723.77709,-723.776146,-723.820573,9
140804,CCc1ccsc1CN,-0.071,97.12,-0.2181,-0.00409,0.21401,0.168624,36.076,-726.158006,-726.148166,-726.147222,-726.193692,9
140805,C=Cc1ccsc1C=O,2.4915,96.99,-0.23395,-0.07678,0.15717,0.109643,30.256,-743.648338,-743.640169,-743.639225,-743.681642,9
140806,CCc1ccsc1C=O,2.0259,93.55,-0.24641,-0.06488,0.18153,0.132726,32.416,-744.860698,-744.851839,-744.850894,-744.894796,9
140807,CCc1ccsc1CO,0.6615,93.1,-0.2267,-0.01433,0.21237,0.156176,35.189,-746.038935,-746.029368,-746.028424,-746.074035,9
140808,CCc1ccsc1NC,0.397,98.6,-0.17891,0.01498,0.19389,0.167457,36.696,-726.155818,-726.145755,-726.144811,-726.191815,9
140809,CCc1ccsc1OC,0.5484,94.34,-0.1964,0.00891,0.20531,0.155091,35.379,-746.029396,-746.01947,-746.018526,-746.066187,9
140810,C#Cc1cc(C=C)ns1,0.4605,101.18,-0.23886,-0.05925,0.17961,0.097001,30.979,-722.524026,-722.515676,-722.514732,-722.557639,9
140811,C#Cc1cc(C#C)sn1,1.1164,98.34,-0.24756,-0.06712,0.18044,0.072931,30.215,-721.28838,-721.280283,-721.279338,-721.321463,9
140812,C#Cc1cc(CC)ns1,0.1878,98.17,-0.24601,-0.05325,0.19276,0.120248,32.947,-723.733911,-723.724909,-723.723965,-723.768697,9
140813,C=Cc1cc(C#N)sn1,-3.3785,93.74,-0.25813,-0.08166,0.17647,0.086723,28.812,-738.625391,-738.617417,-738.616473,-738.658844,9
140814,C#Cc1cc(C#N)sn1,2.912,90.86,-0.26827,-0.09002,0.17825,0.062674,28.009,-737.38891,-737.381203,-737.380258,-737.421808,9
140815,CCc1cc(C#N)sn1,-3.6327,90.91,-0.27492,-0.07713,0.19779,0.109995,30.766,-739.835732,-739.827113,-739.826169,-739.870349,9
140816,C=CC1=CCS(=O)(=O)C1,-4.5159,85.85,-0.25149,-0.04565,0.20584,0.131234,32.785,-781.915246,-781.906491,-781.905546,-781.949501,9
140817,C=CC1CCS(=O)(=O)C1,4.5807,84.29,-0.26965,-0.00087,0.26878,0.155469,34.068,-783.11568,-783.106663,-783.105719,-783.150492,9
140818,CC=C1CCS(=O)(=O)C1,-5.0278,86.8,-0.25509,-0.00455,0.25054,0.154793,34.734,-783.124002,-783.114705,-783.113761,-783.159082,9
140819,CCC1=CCS(=O)(=O)C1,4.5891,84.8,-0.266,-0.00478,0.26122,0.154676,34.677,-783.127048,-783.117731,-783.116787,-783.162111,9
140820,CCC1(C)CS(=O)(=O)C1,4.6284,84.84,-0.27998,0.04911,0.32909,0.176858,37.795,-784.312071,-784.302136,-784.301192,-784.346934,9
140821,CCC1CCS(=O)(=O)C1,4.5027,85.38,-0.27348,0.05221,0.32569,0.17876,36.046,-784.331221,-784.321624,-784.32068,-784.366742,9
140822,C=CC1=CCS(=O)(=O)N1,4.2311,81.81,-0.22947,-0.0445,0.18497,0.119716,32.47,-797.965596,-797.956909,-797.955965,-797.999546,9
140823,C=CC1CCS(=O)(=O)N1,5.1981,78.76,-0.26709,-0.01132,0.25577,0.144472,33.237,-799.16097,-799.1522,-799.151256,-799.195349,9
140824,CC=C1CCS(=O)(=O)N1,-4.1575,83.36,-0.22181,0.01511,0.23692,0.143379,34.482,-799.178081,-799.168815,-799.167871,-799.212633,9
140825,CCC1=CCS(=O)(=O)N1,-4.0865,80.73,-0.23213,0.00735,0.23948,0.143291,34.238,-799.179067,-799.169849,-799.168904,-799.213858,9
140826,CCC1(C)CS(=O)(=O)N1,-4.9143,80.94,-0.26422,0.04879,0.31301,0.165637,37.096,-800.364856,-800.3551,-800.354156,-800.39946,9
140827,CCC1CCS(=O)(=O)N1,-5.2922,79.76,-0.26587,0.04788,0.31375,0.168043,35.173,-800.376472,-800.367247,-800.366303,-800.410975,9
140828,C=CC1=CCS(=O)(=O)O1,2.8825,79.97,-0.24393,-0.04842,0.19551,0.107559,29.077,-817.854652,-817.847123,-817.846178,-817.88706,9
140829,C=CC1CCS(=O)(=O)O1,4.3748,76.39,-0.28645,-0.01349,0.27296,0.131913,32.254,-819.049502,-819.040823,-819.039878,-819.083752,9
140830,CC=C1CCS(=O)(=O)O1,-3.9167,78.94,-0.24091,0.01057,0.25148,0.131226,32.971,-819.061791,-819.052862,-819.051918,-819.096184,9
140831,CCC1=CCS(=O)(=O)O1,-3.1313,76.75,-0.25115,0.00204,0.25319,0.130948,33.078,-819.064283,-819.055258,-819.054314,-819.099106,9
140832,CCC1(C)CS(=O)(=O)O1,4.341,77.09,-0.28796,0.03476,0.32272,0.153355,35.956,-820.255829,-820.246159,-820.245215,-820.291297,9
140833,CCC1CCS(=O)(=O)O1,4.7579,77.69,-0.2823,0.05297,0.33527,0.1551,32.284,-820.26715,-820.258762,-820.257818,-820.300474,9
140834,CCC1CN1C(=S)NC,-0.5508,99.83,-0.20167,-0.00993,0.19174,0.179068,37.952,-743.38275,-743.371937,-743.370993,-743.419914,9
140835,CCC1CN1C(=S)NN,0.9524,95.38,-0.21001,-0.01702,0.19299,0.16815,37.442,-759.404773,-759.394128,-759.393184,-759.441706,9
140836,CCC1CN1C(=S)NO,4.6297,93.39,-0.22462,-0.02272,0.2019,0.154532,36.728,-779.26141,-779.251148,-779.250204,-779.297902,9
140837,CCC1CN1NC(N)=S,-1.7658,96.07,-0.19758,-0.00116,0.19642,0.167192,38.273,-759.400368,-759.389755,-759.388811,-759.437022,9
140838,CC(C1CN1)S(C)(=O)=O,-0.4721,82.35,-0.25849,0.05419,0.31268,0.164735,37.827,-800.339706,-800.32926,-800.328315,-800.375794,9
140839,CCC1CN1S(C)(=O)=O,4.1343,83.06,-0.26908,0.05802,0.3271,0.164394,37.689,-800.33537,-800.324932,-800.323988,-800.371809,9
140840,CC(C1CN1)S(N)(=O)=O,-3.2465,77.89,-0.26445,0.0428,0.30725,0.154105,37.293,-816.393644,-816.383558,-816.382614,-816.429113,9
140841,CCC1CN1S(N)(=O)=O,4.6878,78.48,-0.27055,0.04603,0.31658,0.153823,36.96,-816.401318,-816.391229,-816.390285,-816.437104,9
140842,CC(C1CN1)S(=O)(=O)O,-6.6128,73.57,-0.28353,0.04265,0.32618,0.143137,34.285,-836.288192,-836.279114,-836.27817,-836.322156,9
140843,CCC1CN(C(N)=S)C1,3.6198,99.44,-0.19544,0.00757,0.20301,0.18058,37.044,-743.400337,-743.390084,-743.38914,-743.436783,9
140844,CCc1cnccc1Cl,0.9027,89.39,-0.26053,-0.03204,0.22849,0.135496,30.628,-786.401603,-786.393353,-786.392409,-786.435201,9
140845,CCc1cn(C)cc1Cl,3.2227,91.81,-0.20774,0.03232,0.24006,0.157098,34.741,-787.575405,-787.565697,-787.564753,-787.610909,9
140846,CCc1cncc(Cl)c1,2.1126,90.92,-0.2534,-0.03417,0.21923,0.135253,30.754,-786.401485,-786.393104,-786.39216,-786.435789,9
140847,C=Cc1cnc(C=C)s1,-0.5414,111.43,-0.21466,-0.06373,0.15093,0.121118,31.672,-723.762163,-723.753535,-723.752591,-723.79613,9
140848,C=Cc1ncc(CC)s1,1.299,104.2,-0.21899,-0.04674,0.17225,0.144457,33.604,-724.969386,-724.96011,-724.959166,-725.00451,9
140849,CCc1cnc(CC)s1,0.8183,98.08,-0.2286,-0.01558,0.21302,0.167685,35.629,-726.178499,-726.168522,-726.167578,-726.215279,9
140850,CCc1cnc(CN)s1,-0.4503,94.78,-0.22416,-0.01293,0.21123,0.157105,35.007,-742.220214,-742.210513,-742.209569,-742.255857,9
140851,CCC1=CN(C)C([NH])=[SH]1,-1.6084,96.82,-0.18537,0.01241,0.19778,0.155994,35.797,-742.216838,-742.206825,-742.205881,-742.252802,9
140852,C=Cc1cnc(C=O)s1,3.7156,98.58,-0.24275,-0.09141,0.15134,0.097383,29.566,-759.706008,-759.697641,-759.696696,-759.740409,9
140853,CCc1cnc(C=O)s1,3.8113,91.96,-0.25479,-0.08049,0.1743,0.120816,31.451,-760.916295,-760.907404,-760.90646,-760.9512,9
140854,CCc1cnc(CO)s1,3.3112,90.37,-0.23839,-0.02688,0.21151,0.144142,34.186,-762.099458,-762.08976,-762.088816,-762.135825,9
140855,CCC1=[SH]C(=O)N(C)[CH]1,-1.8052,91.35,-0.20675,0.00818,0.21493,0.144149,34.551,-762.124732,-762.115021,-762.114077,-762.160197,9
140856,CC=C1CN(C)C(=S)N1,3.3722,104.71,-0.20706,-0.01275,0.19431,0.156837,35.259,-742.229831,-742.21969,-742.218745,-742.266247,9
140857,CCC1CN(C)C(=S)N1,4.8586,97.48,-0.19875,0.00908,0.20783,0.181414,36.102,-743.426134,-743.416154,-743.415209,-743.461659,9
140858,CCc1cnc(NC)s1,-0.7475,97.25,-0.18931,0.01076,0.20007,0.155617,34.212,-742.224769,-742.215061,-742.214117,-742.260359,9
140859,CCc1cnc(OC)s1,0.2831,91.52,-0.21382,-0.00112,0.2127,0.144218,33.968,-762.098802,-762.08923,-762.088286,-762.134172,9
140860,C#Cc1ncc(C=C)s1,-1.1402,106.47,-0.22457,-0.06932,0.15525,0.096965,30.994,-722.526103,-722.517702,-722.516757,-722.55967,9
140861,C#Cc1cnc(C#C)s1,0.5911,103.55,-0.23255,-0.0718,0.16075,0.072956,30.294,-721.293259,-721.285089,-721.284145,-721.326364,9
140862,C#Cc1ncc(CC)s1,-1.7615,100.14,-0.23002,-0.04992,0.1801,0.120323,32.923,-723.733882,-723.724844,-723.7239,-723.768563,9
140863,C=Cc1cnc(C#N)s1,-5.4549,97.86,-0.24994,-0.09152,0.15842,0.086665,28.84,-738.626684,-738.618656,-738.617712,-738.660104,9
140864,C#Cc1cnc(C#N)s1,-5.0209,95.11,-0.25894,-0.09494,0.164,0.062679,28.094,-737.393009,-737.385236,-737.384292,-737.425914,9
140865,CCc1cnc(C#N)s1,5.8799,92.45,-0.2604,-0.07396,0.18644,0.110047,30.752,-739.835376,-739.826719,-739.825775,-739.869943,9
140866,C=CC1=CN=CS1(=O)=O,0.804,82.7,-0.25555,-0.10413,0.15142,0.096031,30.46,-796.74735,-796.738943,-796.737999,-796.781133,9
140867,C=CC1CNCS1(=O)=O,-0.2771,82.73,-0.25028,-0.0035,0.24678,0.143982,33.526,-799.150123,-799.141156,-799.140212,-799.184641,9
140868,CC=C1CNCS1(=O)=O,-2.6081,83.44,-0.24718,-0.02213,0.22505,0.143348,34.148,-799.152893,-799.143564,-799.142619,-799.187882,9
140869,CCC1=CN=CS1(=O)=O,-1.2992,78.86,-0.27381,-0.09411,0.1797,0.119545,32.355,-797.956383,-797.947456,-797.946512,-797.990606,9
140870,CCC1(C)NCS1(=O)=O,-1.6775,82.0,-0.26102,0.04371,0.30473,0.165596,37.441,-800.354924,-800.344777,-800.343833,-800.390068,9
140871,CCC1CN(C)S1(=O)=O,1.8426,81.74,-0.25162,0.0484,0.30002,0.16624,36.378,-800.35639,-800.346325,-800.345381,-800.391824,9
140872,CCC1CNCS1(=O)=O,-2.2439,81.22,-0.25183,0.0449,0.29673,0.167803,35.25,-800.361786,-800.352476,-800.351532,-800.396077,9
140873,CCc1c(N)csc1C,-1.3386,97.84,-0.19043,0.00906,0.19949,0.1674,37.711,-726.170014,-726.159729,-726.158785,-726.205961,9
140874,CCc1c(N)csc1N,-1.24,94.65,-0.17517,0.02089,0.19606,0.156394,37.718,-742.214745,-742.204653,-742.203708,-742.249816,9
140875,CCc1cn(C)sc1=O,2.7157,93.65,-0.20642,-0.02215,0.18427,0.143495,32.916,-762.09927,-762.090161,-762.089217,-762.133854,9
140876,CCc1c(N)csc1O,-0.1204,90.44,-0.18592,0.01254,0.19846,0.14385,36.792,-762.092105,-762.082133,-762.081189,-762.127031,9
140877,CC=C1CNC(=S)N1C,-4.8346,103.69,-0.20566,-0.01194,0.19372,0.156952,33.269,-742.230094,-742.2209,-742.219956,-742.264706,9
140878,CCC1CNC(=S)N1C,-5.2189,97.06,-0.1985,0.00905,0.20755,0.18158,36.057,-743.424741,-743.414783,-743.413839,-743.460227,9
140879,CC=C1CNC(=S)N1N,3.7288,99.98,-0.207,-0.01255,0.19445,0.145589,33.099,-758.251325,-758.241999,-758.241055,-758.286348,9
140880,CCC1CNC(=S)N1N,4.2425,94.48,-0.20602,0.00318,0.2092,0.170597,35.737,-759.448895,-759.439076,-759.438131,-759.484097,9
140881,CC=C1CNC(=S)N1O,-3.8803,99.08,-0.20406,-0.02275,0.18131,0.132871,34.017,-778.106097,-778.096663,-778.095719,-778.140885,9
140882,CCC1CNC(=S)N1O,-3.5211,91.28,-0.21584,-0.00461,0.21123,0.157172,34.922,-779.304193,-779.294712,-779.293768,-779.339084,9
140883,C=CC1=CNC(=S)NC1,4.3621,109.2,-0.20487,-0.04454,0.16033,0.136244,31.944,-741.026995,-741.018362,-741.017418,-741.06138,9
140884,C=CC1CNC(=S)NC1,-6.1421,97.61,-0.19574,-0.00237,0.19337,0.159631,33.618,-742.214691,-742.205628,-742.204684,-742.249309,9
140885,CC=C1CNC(=S)NC1,6.407,100.12,-0.19363,-0.00162,0.19201,0.15889,34.262,-742.2205,-742.211065,-742.210121,-742.255921,9
140886,CCC1=CNC(=S)NC1,5.4685,101.72,-0.2024,-0.0191,0.1833,0.159206,34.051,-742.231092,-742.221736,-742.220791,-742.266587,9
140887,CCC1CNC(=S)NC1,-5.7617,96.78,-0.19495,0.01022,0.20517,0.183373,35.258,-743.424561,-743.415095,-743.41415,-743.459642,9
140888,C=CC1CNC(=S)NN1,5.7217,96.11,-0.19838,-0.00537,0.19301,0.14792,33.077,-758.223173,-758.214254,-758.21331,-758.257696,9
140889,CCC1CNC(=S)NN1,-6.2962,95.66,-0.19696,0.00958,0.20654,0.171405,35.024,-759.444897,-759.435452,-759.434508,-759.479821,9
140890,C=CC1CNC(=S)NO1,-5.3684,94.16,-0.20761,-0.0185,0.18911,0.134319,32.589,-778.085426,-778.076564,-778.07562,-778.119877,9
140891,CCC1CNC(=S)NO1,4.9532,91.26,-0.20673,-0.00788,0.19885,0.158202,34.245,-779.294421,-779.28521,-779.284265,-779.32903,9
140892,CCc1c[nH]c(C)c1Cl,1.5888,91.06,-0.20086,0.03597,0.23683,0.156922,35.402,-787.585962,-787.576102,-787.575158,-787.621551,9
140893,CCc1c[nH]c(N)c1Cl,-1.4911,86.93,-0.19221,0.04183,0.23404,0.146071,35.077,-803.631243,-803.621525,-803.620581,-803.666479,9
140894,CCc1c[nH]c(=NC)s1,-1.3115,98.59,-0.18541,0.01488,0.20029,0.155222,36.327,-742.208979,-742.198762,-742.197818,-742.244835,9
140895,CCC1=CNC([N]N)=[SH]1,-0.796,94.54,-0.18329,0.01764,0.20093,0.144651,35.47,-758.234518,-758.224522,-758.223578,-758.270728,9
140896,CCC1=CNC([N]O)=[SH]1,1.2643,90.66,-0.17712,0.01508,0.1922,0.131568,35.434,-778.099352,-778.089428,-778.088484,-778.134863,9
140897,CCc1c[nH]c(O)c1Cl,-0.8442,82.45,-0.18928,0.04332,0.2326,0.133537,34.298,-823.509378,-823.499946,-823.499002,-823.544164,9
140898,CCC1=CN[SH]=C1[N]C,-0.1921,97.8,-0.19911,-0.01559,0.18352,0.155433,35.844,-742.194861,-742.184947,-742.184003,-742.230232,9
140899,CCC1=CN[SH]=C1[N]N,0.1871,95.07,-0.18407,-0.01181,0.17226,0.144821,35.333,-758.221053,-758.211415,-758.21047,-758.255902,9
140900,CCC1=CN[SH]=C1[N]O,-0.6145,90.4,-0.18915,-0.01325,0.1759,0.132048,34.687,-778.086312,-778.076843,-778.075899,-778.120917,9
140901,CCc1cnncc1Cl,-3.5276,85.29,-0.24043,-0.05575,0.18468,0.122993,29.956,-802.417226,-802.409009,-802.408064,-802.450935,9
140902,CCc1cn(N)cc1Cl,-2.9877,88.06,-0.21101,0.02924,0.24025,0.146142,34.334,-803.593849,-803.584459,-803.583515,-803.628662,9
140903,CCC1=CN(N)C([NH])=[SH]1,1.3103,93.38,-0.19044,0.01054,0.20098,0.145135,35.334,-758.239066,-758.229336,-758.228392,-758.274246,9
140904,CCC1=[SH]C(=O)N(N)[CH]1,-1.5041,87.68,-0.21059,0.00587,0.21646,0.13315,34.181,-778.145269,-778.13573,-778.134786,-778.180308,9
140905,C=CC1CNNC(=S)N1,-5.4599,94.17,-0.1979,-0.00476,0.19314,0.148102,32.888,-758.219434,-758.21065,-758.209706,-758.253863,9
140906,CC=C1CN(N)C(=S)N1,-3.224,100.36,-0.21251,-0.01664,0.19587,0.145935,34.874,-758.250746,-758.240797,-758.239853,-758.286625,9
140907,CC=C1CNNC(=S)N1,-4.9391,103.32,-0.20073,-0.01832,0.18241,0.147729,33.409,-758.238087,-758.229107,-758.228163,-758.272372,9
140908,CCC1CN(N)C(=S)N1,-4.6849,95.51,-0.20622,0.00073,0.20695,0.17031,35.811,-759.449636,-759.439721,-759.438777,-759.485098,9
140909,CCC1CNNC(=S)N1,5.5232,94.6,-0.19761,0.00718,0.20479,0.171603,34.909,-759.444107,-759.434778,-759.433834,-759.478959,9
140910,CCc1c(N)[nH]sc1=O,-0.8728,88.44,-0.21824,-0.01467,0.20357,0.133099,34.864,-778.163799,-778.154358,-778.153414,-778.198687,9
140911,C=CC1[CH][N]NS1(=O)=O,-2.5709,75.18,-0.26521,-0.03369,0.23152,0.108112,31.213,-813.987946,-813.979447,-813.978503,-814.021878,9
140912,C=CC1CNNS1(=O)=O,-1.3886,78.84,-0.26048,-0.00744,0.25304,0.132782,32.536,-815.171972,-815.163381,-815.162437,-815.2057,9
140913,CC=C1CNNS1(=O)=O,4.24,79.48,-0.25276,-0.02575,0.22701,0.132049,33.227,-815.17492,-815.165928,-815.164984,-815.209196,9
140914,CCC1[CH][N]NS1(=O)=O,-2.6158,75.07,-0.26284,-0.03132,0.23152,0.131901,33.017,-815.202645,-815.193801,-815.192857,-815.236382,9
140915,CCC1CN(N)S1(=O)=O,2.1984,79.75,-0.25927,0.04122,0.30049,0.155293,35.827,-816.383704,-816.373971,-816.373027,-816.418605,9
140916,CCC1CNNS1(=O)=O,0.2687,77.96,-0.2576,0.03943,0.29703,0.156343,34.383,-816.386122,-816.377069,-816.376124,-816.420133,9
140917,CCc1c(N)nsc1C,2.2142,93.42,-0.20782,-0.00657,0.20125,0.156047,36.394,-742.232614,-742.222601,-742.221657,-742.268341,9
140918,CCc1c(N)nsc1N,-2.0984,90.37,-0.20062,0.0089,0.20952,0.145306,36.306,-758.279743,-758.270037,-758.269093,-758.314434,9
140919,CCc1cn(N)sc1=O,-1.7606,89.54,-0.21388,-0.03183,0.18205,0.132461,34.547,-778.115182,-778.105606,-778.104662,-778.150225,9
140920,CCc1c(N)nsc1O,-1.0868,86.13,-0.21008,-0.00259,0.20749,0.132929,35.173,-778.155536,-778.146005,-778.145061,-778.190049,9
140921,CCc1cn(O)cc1Cl,-2.0305,84.31,-0.21616,0.02547,0.24163,0.132695,33.929,-823.44919,-823.43986,-823.438916,-823.48396,9
140922,CCC1=CN(O)C([NH])=[SH]1,-2.2505,90.67,-0.18868,0.00341,0.19209,0.13149,34.923,-778.093614,-778.083992,-778.083048,-778.128796,9
140923,CC=C1CN(O)C(=S)N1,4.3625,97.38,-0.2203,-0.02604,0.19426,0.132645,34.105,-778.105724,-778.096217,-778.095272,-778.140745,9
140924,CCC1CN(O)C(=S)N1,4.9623,90.93,-0.21767,-0.00791,0.20976,0.157106,34.994,-779.304088,-779.294617,-779.293673,-779.338742,9
140925,C=CC1C=NOS1(=O)=O,-4.5722,71.16,-0.28954,-0.04863,0.24091,0.095222,30.346,-833.851128,-833.842777,-833.841832,-833.884964,9
140926,CCC1C=NOS1(=O)=O,-4.3533,71.37,-0.29288,-0.0456,0.24728,0.118913,32.179,-835.067103,-835.058339,-835.057395,-835.10104,9
140927,CCC1CN(O)S1(=O)=O,-2.542,75.75,-0.25897,0.03289,0.29186,0.142051,35.415,-836.236797,-836.227155,-836.226211,-836.271473,9
140928,C=Cc1cnsc1C=C,2.4597,99.25,-0.22736,-0.06376,0.1636,0.121191,31.557,-723.745911,-723.737298,-723.736354,-723.78,9
140929,C#Cc1sncc1C=C,-1.0559,100.57,-0.23291,-0.0641,0.16881,0.097099,30.912,-722.52275,-722.514365,-722.513421,-722.55644,9
140930,C#Cc1cnsc1C#C,2.0289,95.81,-0.2413,-0.07046,0.17084,0.073037,30.182,-721.290376,-721.282265,-721.281321,-721.323472,9
140931,C=Cc1sncc1CC,2.7066,98.14,-0.23642,-0.0519,0.18452,0.144746,33.383,-724.959043,-724.94996,-724.949016,-724.993669,9
140932,C#Cc1sncc1CC,-2.407,95.8,-0.24386,-0.05409,0.18977,0.120254,30.862,-723.731745,-723.723596,-723.722651,-723.764855,9
140933,CCc1cnsc1CC,1.3367,95.63,-0.24195,-0.02206,0.21989,0.167646,35.494,-726.169839,-726.159925,-726.158981,-726.206479,9
140934,C=Cc1cnsc1C#N,-0.1688,91.22,-0.25519,-0.09124,0.16395,0.086966,28.614,-738.623174,-738.615229,-738.614285,-738.656581,9
140935,C#Cc1cnsc1C#N,-0.204,89.1,-0.26551,-0.0936,0.17191,0.062799,27.955,-737.390592,-737.382872,-737.381928,-737.423508,9
140936,CCc1cnsc1C#N,-1.8039,89.1,-0.27489,-0.07675,0.19814,0.110123,30.645,-739.833822,-739.825184,-739.824239,-739.868636,9
140937,CCc1cnsc1CN,-1.9576,92.19,-0.24063,-0.02429,0.21634,0.157193,34.806,-742.210311,-742.200647,-742.199703,-742.246037,9
140938,C=Cc1cnsc1C=O,0.0662,91.57,-0.24608,-0.09505,0.15103,0.097918,29.192,-759.695738,-759.68769,-759.686746,-759.729026,9
140939,CCc1cnsc1C=O,-0.1812,88.01,-0.26572,-0.08558,0.18014,0.120995,31.348,-760.907475,-760.898718,-760.897774,-760.941633,9
140940,CCc1cnsc1CO,-1.3687,88.35,-0.24843,-0.03309,0.21534,0.144589,34.011,-762.089608,-762.080109,-762.079165,-762.125127,9
140941,CCc1cnsc1OC,-0.349,89.5,-0.2245,-0.01076,0.21374,0.143876,33.959,-762.084002,-762.07436,-762.073416,-762.120277,9
140942,C=CC1=CNS(=O)(=O)C1,3.6646,83.57,-0.22144,-0.03408,0.18736,0.119947,32.318,-797.96566,-797.957002,-797.956058,-797.999798,9
140943,C=CC1CNS(=O)(=O)C1,-3.6223,78.2,-0.25941,0.00425,0.26366,0.144329,33.238,-799.158946,-799.150137,-799.149193,-799.193203,9
140944,CC=C1CNS(=O)(=O)C1,4.8658,81.84,-0.25602,-0.0086,0.24742,0.143574,34.01,-799.170152,-799.160938,-799.159994,-799.205064,9
140945,CCC1=CNS(=O)(=O)C1,-4.1586,80.98,-0.22895,0.0076,0.23655,0.143374,34.197,-799.175455,-799.166241,-799.165297,-799.210344,9
140946,CCC1CNS(=O)(=O)C1,-5.0852,80.63,-0.27261,0.04679,0.3194,0.16807,35.101,-800.374595,-800.365293,-800.364349,-800.409468,9
140947,C=CC1CNS(=O)(=O)N1,-5.3267,77.39,-0.27091,-0.01832,0.25259,0.133093,32.643,-815.210266,-815.201556,-815.200612,-815.244642,9
140948,CC=C1CNS(=O)(=O)N1,-4.1372,78.87,-0.22276,0.01209,0.23485,0.13192,33.78,-815.219037,-815.209804,-815.208859,-815.253715,9
140949,CCC1CNS(=O)(=O)N1,5.019,77.06,-0.27216,0.05287,0.32503,0.156657,34.439,-816.425459,-816.416277,-816.415333,-816.460104,9
140950,C=CC1CNS(=O)(=O)O1,-3.4444,71.05,-0.27548,-0.00027,0.27521,0.120565,31.363,-835.091824,-835.083349,-835.082405,-835.126149,9
140951,CCC1CNS(=O)(=O)O1,4.2681,73.45,-0.28675,0.04262,0.32937,0.144077,33.347,-836.311679,-836.302623,-836.301679,-836.347057,9
140952,CC(C1CO1)S(C)(=O)=O,-0.9507,78.33,-0.27571,0.05455,0.33026,0.151919,37.055,-820.219485,-820.209182,-820.208238,-820.255418,9
140953,CC(C1CO1)S(N)(=O)=O,-0.079,73.92,-0.27619,0.0532,0.32939,0.14137,36.411,-836.27784,-836.267774,-836.266829,-836.313457,9
140954,CCc1coc(C)c1Cl,0.0423,86.74,-0.21682,0.0127,0.22952,0.144478,33.906,-807.454852,-807.445328,-807.444383,-807.490101,9
140955,CCc1coc(N)c1Cl,-0.8043,83.15,-0.19056,0.02831,0.21887,0.133616,33.844,-823.501656,-823.492298,-823.491354,-823.536462,9
140956,CCC1=COC([N]N)=[SH]1,-1.9578,90.71,-0.18525,0.0096,0.19485,0.132599,34.201,-778.104394,-778.094959,-778.094014,-778.139342,9
140957,CCc1coc(O)c1Cl,-0.2674,78.63,-0.20333,0.02347,0.2268,0.120957,32.846,-843.376491,-843.367289,-843.366345,-843.411199,9
140958,C=CC1COCS1(=O)=O,-2.6806,77.42,-0.25823,-0.01444,0.24379,0.131425,32.597,-819.025432,-819.016561,-819.015617,-819.059859,9
140959,CC=C1COCS1(=O)=O,3.2637,79.92,-0.2656,-0.03007,0.23553,0.130707,33.222,-819.030294,-819.021034,-819.02009,-819.065587,9
140960,CCC1(C)OCS1(=O)=O,-2.3656,78.48,-0.28565,0.02306,0.30871,0.152497,36.633,-820.231708,-820.221695,-820.220751,-820.266708,9
140961,CCC1C(O)CS1(=O)=O,-2.8737,78.91,-0.27625,0.03541,0.31166,0.15357,36.295,-820.236605,-820.226738,-820.225794,-820.271729,9
140962,CCC1COCS1(=O)=O,2.0285,77.89,-0.26579,0.03317,0.29896,0.155188,34.425,-820.239273,-820.229987,-820.229043,-820.273962,9
140963,CCc1c(O)csc1C,-0.3054,93.63,-0.20499,0.00439,0.20938,0.154931,36.675,-746.049028,-746.038973,-746.038028,-746.084599,9
140964,CCc1c(O)csc1N,-0.1918,90.44,-0.18384,0.01678,0.20062,0.143892,36.692,-762.094234,-762.084315,-762.083371,-762.129512,9
140965,CCc1c(O)csc1O,0.9986,86.31,-0.19781,0.00777,0.20558,0.131363,35.721,-781.970691,-781.960907,-781.959963,-782.005639,9
140966,C=CC1CONC(=S)N1,-5.0305,91.2,-0.20981,-0.01301,0.1968,0.134866,32.185,-778.084218,-778.075624,-778.07468,-778.118207,9
140967,CC=C1CONC(=S)N1,-4.8176,99.88,-0.21239,-0.03083,0.18156,0.13433,32.768,-778.098587,-778.089705,-778.088761,-778.132843,9
140968,CCC1CONC(=S)N1,5.2546,93.05,-0.2071,-0.00964,0.19746,0.158136,34.273,-779.299149,-779.289927,-779.288983,-779.333882,9
140969,C=CC1CONS1(=O)=O,-2.8846,74.05,-0.2706,-0.02196,0.24864,0.11959,31.91,-835.028749,-835.020113,-835.019169,-835.062968,9
140970,CC=C1CONS1(=O)=O,-3.6015,76.55,-0.25357,-0.03198,0.22159,0.1189,32.777,-835.033292,-835.024259,-835.023315,-835.067665,9
140971,CCC1CONS1(=O)=O,-2.6499,74.23,-0.28549,0.02292,0.30841,0.143358,33.686,-836.244574,-836.235617,-836.234673,-836.278473,9
140972,CCc1c(C)s[nH]c1=O,1.9897,90.8,-0.21324,-0.02319,0.19005,0.143166,35.551,-762.113452,-762.103332,-762.102388,-762.149789,9
140973,CCc1c(N)s[nH]c1=O,1.547,87.91,-0.21052,-0.02416,0.18636,0.132609,35.223,-778.16205,-778.152429,-778.151485,-778.197142,9
140974,C=CC1=COS(=O)(=O)C1,4.4374,78.05,-0.23892,-0.03962,0.1993,0.107631,31.15,-817.846729,-817.838239,-817.837295,-817.881169,9
140975,C=CC1COS(=O)(=O)C1,-4.976,76.76,-0.27984,-0.00562,0.27422,0.132087,32.077,-819.047092,-819.038468,-819.037524,-819.081555,9
140976,CC=C1COS(=O)(=O)C1,5.4714,78.21,-0.26398,-0.01418,0.2498,0.131194,32.871,-819.055468,-819.046484,-819.04554,-819.089961,9
140977,CCC1=COS(=O)(=O)C1,-5.1673,76.72,-0.24891,4e-05,0.24895,0.130998,33.071,-819.058149,-819.049109,-819.048165,-819.093182,9
140978,CCC1COS(=O)(=O)C1,-5.9887,77.21,-0.28315,0.05131,0.33446,0.1554,32.17,-820.259669,-820.251249,-820.250304,-820.293224,9
140979,C=CC1COS(=O)(=O)N1,-5.871,73.64,-0.28535,-0.02589,0.25946,0.12057,31.499,-835.093017,-835.084419,-835.083475,-835.127928,9
140980,CC=C1COS(=O)(=O)N1,-5.0903,75.0,-0.23803,0.00098,0.23901,0.119717,32.55,-835.103497,-835.094565,-835.093621,-835.138036,9
140981,CCC1COS(=O)(=O)N1,-6.0667,73.01,-0.28662,0.04508,0.3317,0.144361,33.207,-836.3064,-836.297331,-836.296387,-836.341604,9
140982,C#Cc1cc(C=C)cs1,-0.7143,106.43,-0.21764,-0.03995,0.17769,0.108572,32.21,-706.471908,-706.463341,-706.462397,-706.50568,9
140983,C=Cc1cscc1C=C,-0.2599,104.28,-0.22115,-0.02725,0.1939,0.13293,32.626,-707.697389,-707.688802,-707.687858,-707.731066,9
140984,C#Cc1cscc1C=C,0.0084,102.24,-0.22341,-0.03751,0.1859,0.108391,32.22,-706.470431,-706.461757,-706.460813,-706.505385,9
140985,C#Cc1csc(C#C)c1,-0.2017,103.17,-0.22442,-0.04722,0.1772,0.08454,31.523,-705.240397,-705.232077,-705.231132,-705.273602,9
140986,C#Cc1cscc1C#C,-0.2352,98.26,-0.23227,-0.03621,0.19606,0.084519,31.507,-705.239158,-705.230866,-705.229921,-705.272318,9
140987,C#Cc1cc(CC)cs1,-1.3282,103.06,-0.21841,-0.0339,0.18451,0.131807,34.158,-707.680501,-707.671305,-707.67036,-707.71532,9
140988,C=Cc1cscc1CC,0.4996,103.11,-0.217,-0.02201,0.19499,0.15658,34.502,-708.906091,-708.897006,-708.896061,-708.940301,9
140989,C#Cc1cscc1CC,-0.4058,99.31,-0.22565,-0.0246,0.20105,0.13196,34.111,-707.68052,-707.67143,-707.670486,-707.714787,9
140990,CCc1cscc1CC,1.1818,100.25,-0.22257,-0.00135,0.22122,0.179149,36.762,-710.11681,-710.106855,-710.105911,-710.152458,9
140991,C=Cc1csc(C#N)c1,4.3679,98.59,-0.24062,-0.06138,0.17924,0.098458,29.9,-722.575426,-722.567262,-722.566318,-722.609058,9
140992,C=Cc1cscc1C#N,2.4268,95.31,-0.24009,-0.05511,0.18498,0.098328,29.917,-722.575678,-722.567443,-722.566499,-722.609939,9
140993,C#Cc1csc(C#N)c1,4.0876,95.37,-0.24928,-0.06901,0.18027,0.074419,29.193,-721.343184,-721.335278,-721.334334,-721.376206,9
140994,C#Cc1cscc1C#N,-3.1062,91.74,-0.25023,-0.056,0.19423,0.074428,29.165,-721.34366,-721.335785,-721.334841,-721.376638,9
140995,CCc1csc(C#N)c1,-4.9455,95.51,-0.24921,-0.05658,0.19263,0.121746,31.819,-723.784676,-723.775898,-723.774954,-723.819323,9
140996,CCc1cscc1C#N,2.4377,92.62,-0.2546,-0.04611,0.20849,0.121825,31.816,-723.786468,-723.77776,-723.776816,-723.820695,9
140997,CCc1cscc1CN,-0.9553,97.03,-0.22352,-0.0008,0.22272,0.168808,36.026,-726.158806,-726.149129,-726.148184,-726.193844,9
140998,C=Cc1cscc1C=O,-2.5726,94.81,-0.23082,-0.05764,0.17318,0.109143,30.585,-743.648789,-743.640412,-743.639468,-743.682851,9
140999,CCc1cscc1C=O,-0.5466,92.47,-0.24538,-0.05806,0.18732,0.132474,32.55,-744.857058,-744.848156,-744.847212,-744.89136,9
141000,CCc1cscc1CO,0.4715,93.04,-0.23095,-0.00859,0.22236,0.15625,35.186,-746.038966,-746.029457,-746.028513,-746.073901,9
141001,CCc1cscc1NC,1.0414,97.7,-0.20383,0.00134,0.20517,0.16822,36.06,-726.153935,-726.144148,-726.143203,-726.189428,9
141002,CCc1cscc1OC,-0.6492,93.73,-0.20967,0.0034,0.21307,0.155741,35.074,-746.035089,-746.025572,-746.024628,-746.069943,9
141003,CCc1csc(C)c1Cl,-0.0943,101.96,-0.22642,-0.01412,0.2123,0.141084,33.753,-1130.437837,-1130.428626,-1130.427681,-1130.472775,9
141004,CCc1csc(C)c1C,0.5698,101.28,-0.21222,0.00376,0.21598,0.178094,37.924,-710.122523,-710.112007,-710.111063,-710.158752,9
141005,CCc1csc(C)c1N,-0.6264,98.33,-0.18944,0.00911,0.19855,0.167492,37.602,-726.170538,-726.160336,-726.159392,-726.205866,9
141006,CCc1csc(C)c1O,0.5333,94.26,-0.20421,0.00295,0.20716,0.154906,36.645,-746.049327,-746.039243,-746.038299,-746.084775,9
141007,C=Cc1csc(C=C)c1,-0.2826,109.05,-0.21026,-0.03884,0.17142,0.132459,32.932,-707.702149,-707.693247,-707.692303,-707.73691,9
141008,C=Cc1cc(CC)cs1,0.8753,106.1,-0.20899,-0.0346,0.17439,0.155633,34.896,-708.910594,-708.901035,-708.900091,-708.946569,9
141009,CCc1csc(CC)c1,0.3093,101.83,-0.21685,-0.00081,0.21604,0.179054,36.783,-710.119077,-710.10897,-710.108026,-710.155656,9
141010,C=Cc1csc(C=C)n1,-0.1986,104.71,-0.2158,-0.0508,0.165,0.1211,31.703,-723.762971,-723.754432,-723.753488,-723.796826,9
141011,C=Cc1nc(CC)cs1,0.2649,101.97,-0.22086,-0.04758,0.17328,0.144346,33.697,-724.971764,-724.962573,-724.961629,-725.006602,9
141012,CCc1csc(CC)n1,0.111,97.56,-0.22873,-0.01479,0.21394,0.167522,35.732,-726.18094,-726.171025,-726.170081,-726.217474,9
141013,CCc1csc(CN)c1,-0.6819,98.05,-0.21507,-0.00046,0.21461,0.168565,36.111,-726.159274,-726.149406,-726.148462,-726.195127,9
141014,CCc1csc(CN)n1,0.7332,94.48,-0.22383,-0.01173,0.2121,0.156931,35.115,-742.22272,-742.213063,-742.212119,-742.258193,9
141015,C=Cc1csc(C=O)c1,-3.6137,98.56,-0.23323,-0.07154,0.16169,0.108991,30.592,-743.651568,-743.643081,-743.642137,-743.685993,9
141016,CCc1csc(C=O)c1,-2.881,95.11,-0.24622,-0.06509,0.18113,0.132389,32.556,-744.859918,-744.850869,-744.849925,-744.894971,9
141017,CCc1csc(CO)c1,1.0431,94.13,-0.2234,-0.00888,0.21452,0.155906,35.3,-746.038712,-746.028991,-746.028047,-746.074552,9
141018,C=Cc1csc(C=O)n1,-1.6308,94.36,-0.23988,-0.08399,0.15589,0.097273,29.625,-759.702202,-759.693992,-759.693048,-759.735827,9
141019,CCc1csc(C=O)n1,2.0576,91.43,-0.25625,-0.08125,0.175,0.12053,31.614,-760.911649,-760.902786,-760.901842,-760.946307,9
141020,CCc1csc(CO)n1,0.6872,90.57,-0.23881,-0.02819,0.21062,0.144089,34.437,-762.097652,-762.087997,-762.087052,-762.133635,9
141021,C#Cc1nc(C=C)cs1,0.0419,102.11,-0.22328,-0.054,0.16928,0.096982,30.993,-722.526997,-722.518704,-722.51776,-722.56038,9
141022,C#Cc1csc(C#C)n1,-0.0459,98.92,-0.23316,-0.06117,0.17199,0.07278,30.351,-721.290917,-721.282806,-721.281861,-721.323986,9
141023,C#Cc1nc(CC)cs1,-0.4312,98.89,-0.23119,-0.05047,0.18072,0.120208,33.0,-723.736052,-723.727099,-723.726155,-723.770461,9
141024,C=Cc1csc(C#N)n1,3.5362,94.51,-0.24552,-0.07786,0.16766,0.086687,28.832,-738.627639,-738.619725,-738.61878,-738.660845,9
141025,C#Cc1csc(C#N)n1,4.0458,91.33,-0.25721,-0.08506,0.17215,0.062489,28.164,-737.390734,-737.38301,-737.382066,-737.423613,9
141026,CCc1csc(C#N)n1,-3.9542,91.54,-0.26058,-0.07487,0.18571,0.109921,30.831,-739.837311,-739.828736,-739.827792,-739.871574,9
141027,CCc1csc(N)c1Cl,0.7033,98.7,-0.198,-0.00069,0.19731,0.130318,35.742,-1146.483436,-1146.473622,-1146.472678,-1146.518838,9
141028,CCc1csc(N)c1C,-0.087,98.16,-0.1929,0.01013,0.20303,0.167196,37.827,-726.16752,-726.157171,-726.156226,-726.203188,9
141029,CCc1csc(N)c1N,-0.1707,95.1,-0.18923,0.00641,0.19564,0.15708,36.989,-742.216616,-742.2068,-742.205855,-742.25119,9
141030,CCc1csc(N)c1O,-1.3038,90.82,-0.20387,0.00088,0.20475,0.144934,35.552,-762.097419,-762.087921,-762.086977,-762.131916,9
141031,CCc1csc(NC)c1,0.825,100.11,-0.18036,0.01795,0.19831,0.167434,36.842,-726.157326,-726.147207,-726.146263,-726.193329,9
141032,CCc1csc(NC)n1,-1.7025,96.15,-0.19169,0.01423,0.20592,0.155461,34.263,-742.227718,-742.218257,-742.217313,-742.262661,9
141033,CCC1=C[SH]=C([N]C)N1,-2.9944,97.65,-0.18511,0.01991,0.20502,0.155333,36.305,-742.216626,-742.206465,-742.205521,-742.25266,9
141034,CCC1=C[SH]=C([NH])N1C,-2.9523,94.83,-0.18526,0.01776,0.20302,0.156235,35.681,-742.215694,-742.205933,-742.204989,-742.250879,9
141035,CCC1=C[SH]=C([NH])N1N,-1.5776,91.77,-0.19036,0.01494,0.2053,0.145206,35.331,-758.240845,-758.231248,-758.230304,-758.275495,9
141036,CCC1=C[SH]=C([NH])N1O,-1.1795,88.79,-0.18971,0.00761,0.19732,0.131651,34.84,-778.097005,-778.08758,-778.086636,-778.131482,9
141037,CCC1=C[SH]=C([N]N)N1,2.8255,94.19,-0.17307,0.02292,0.19599,0.144304,36.085,-758.238479,-758.228319,-758.227375,-758.274644,9
141038,CCC1=C[SH]=C([N]N)O1,1.8562,89.85,-0.19137,0.01173,0.2031,0.132236,34.35,-778.109284,-778.099715,-778.09877,-778.144426,9
141039,CCC1=C[SH]=C([N]O)N1,3.1142,89.91,-0.17529,0.02108,0.19637,0.131441,35.603,-778.10183,-778.091892,-778.090947,-778.137293,9
141040,CCc1csc(O)c1Cl,-0.9462,94.37,-0.21138,-0.00742,0.20396,0.117455,34.812,-1166.355573,-1166.345697,-1166.344752,-1166.39157,9
141041,CCc1csc(O)c1C,-0.0108,93.87,-0.2015,0.00644,0.20794,0.154574,36.938,-746.044325,-746.034153,-746.033209,-746.07971,9
141042,CCc1csc(O)c1N,-0.1396,90.85,-0.18857,0.00735,0.19592,0.144127,36.417,-762.090305,-762.080543,-762.079599,-762.124825,9
141043,CCc1csc(O)c1O,-0.694,86.58,-0.20239,0.0019,0.20429,0.13178,35.207,-781.969517,-781.960012,-781.959068,-782.004007,9
141044,CCc1csc(OC)c1,0.4509,94.6,-0.20066,0.01021,0.21087,0.155331,35.278,-746.030865,-746.021154,-746.02021,-746.066407,9
141045,CCc1csc(OC)n1,-1.3002,91.13,-0.21671,-0.00035,0.21636,0.14385,34.182,-762.09668,-762.087151,-762.086206,-762.131907,9
141046,CC[C]1C=[SH]C(=O)N1C,4.5759,89.64,-0.20549,0.00858,0.21407,0.144274,34.467,-762.123795,-762.11427,-762.113325,-762.158709,9
141047,CC[C]1C=[SH]C(=O)N1N,3.2683,86.48,-0.20975,0.00738,0.21713,0.133249,34.141,-778.1468,-778.137395,-778.13645,-778.181332,9
141048,C=Cc1csnc1C=C,-1.0044,100.21,-0.22779,-0.04576,0.18203,0.121206,31.488,-723.750011,-723.741568,-723.740624,-723.783743,9
141049,C#Cc1nscc1C=C,0.7688,96.9,-0.23325,-0.04852,0.18473,0.097071,30.829,-722.517724,-722.509462,-722.508518,-722.551215,9
141050,C#Cc1csnc1C#C,-0.7939,93.96,-0.24118,-0.05499,0.18619,0.072816,30.242,-721.287316,-721.279238,-721.278294,-721.320355,9
141051,C=Cc1nscc1CC,-2.1072,98.71,-0.22859,-0.04382,0.18477,0.144442,33.492,-724.96158,-724.952484,-724.95154,-724.996268,9
141052,C#Cc1nscc1CC,-1.4328,94.92,-0.24086,-0.0447,0.19616,0.120315,32.834,-723.72921,-723.720332,-723.719388,-723.763388,9
141053,CCc1csnc1CC,1.683,95.89,-0.24015,-0.0226,0.21755,0.167643,35.514,-726.171166,-726.16143,-726.160486,-726.206828,9
141054,C=Cc1csnc1C#N,0.4929,90.9,-0.25423,-0.07392,0.18031,0.086537,28.79,-738.621794,-738.613784,-738.61284,-738.655556,9
141055,C#Cc1csnc1C#N,-1.4961,87.35,-0.26369,-0.07705,0.18664,0.062545,28.064,-737.389007,-737.381313,-737.380368,-737.421863,9
141056,CCc1csnc1C#N,1.2288,88.18,-0.27141,-0.06762,0.20379,0.109968,30.715,-739.83255,-739.824002,-739.823058,-739.866788,9
141057,CCc1csnc1CN,-1.5257,92.67,-0.23874,-0.02211,0.21663,0.157202,34.799,-742.213494,-742.203988,-742.203044,-742.248941,9
141058,C=Cc1csnc1C=O,0.3223,89.27,-0.24977,-0.07422,0.17555,0.097176,29.562,-759.689142,-759.680954,-759.680009,-759.722794,9
141059,CCc1csnc1C=O,-2.2084,88.07,-0.25649,-0.07445,0.18204,0.12054,31.504,-760.90114,-760.892359,-760.891415,-760.935528,9
141060,CCc1csnc1CO,0.2161,88.67,-0.24728,-0.0299,0.21738,0.144749,33.913,-762.093079,-762.083827,-762.082883,-762.127923,9
141061,CCc1csnc1NC,2.8464,94.1,-0.20183,-0.00721,0.19462,0.156524,35.301,-742.22046,-742.210792,-742.209848,-742.255457,9
141062,CCc1csnc1NN,1.4878,90.03,-0.21717,-0.02006,0.19711,0.146241,34.184,-758.235363,-758.226163,-758.225219,-758.269754,9
141063,CCc1csnc1NO,-2.0303,86.93,-0.22314,-0.02136,0.20178,0.133084,33.523,-778.097345,-778.088242,-778.087298,-778.131758,9
141064,CCc1csnc1OC,-1.4667,89.58,-0.22353,-0.01409,0.20944,0.144268,33.828,-762.097496,-762.088108,-762.087164,-762.132423,9
141065,CCC1=C([NH])N(C)[SH]=C1,-1.1848,95.66,-0.18969,-0.01753,0.17216,0.155309,35.762,-742.196152,-742.185997,-742.185053,-742.233233,9
141066,CCc1csn(C)c1=O,-1.0045,91.02,-0.21302,-0.02559,0.18743,0.143911,34.448,-762.105905,-762.09625,-762.095306,-762.14106,9
141067,CCC1=C([NH])N(N)[SH]=C1,-0.8919,93.05,-0.19658,-0.01895,0.17763,0.144843,35.096,-758.217497,-758.207977,-758.207033,-758.252302,9
141068,CCc1csn(N)c1=O,-0.0909,87.45,-0.21594,-0.02699,0.18895,0.132654,34.2,-778.125824,-778.116163,-778.115219,-778.16121,9
141069,CCC1=C([NH])N(O)S[CH]1,-0.9409,90.06,-0.20446,-0.02916,0.1753,0.131816,34.419,-778.073135,-778.063828,-778.062884,-778.107684,9
141070,CCC1CS(=O)(=O)C1C,-4.8538,85.46,-0.27464,0.04636,0.321,0.1774,37.485,-784.312992,-784.302877,-784.301932,-784.348524,9
141071,CCC1CS(=O)(=O)C1O,-2.7711,78.22,-0.26178,0.02604,0.28782,0.153983,36.16,-820.233163,-820.223414,-820.22247,-820.267937,9
141072,C=CC1=CS(=O)(=O)C=C1,-4.7466,85.49,-0.24848,-0.09286,0.15562,0.107806,31.324,-780.69713,-780.688736,-780.687791,-780.730901,9
141073,C=CC1=CS(=O)(=O)CC1,-4.8243,87.0,-0.25399,-0.05953,0.19446,0.131601,32.73,-781.914179,-781.905297,-781.904353,-781.94885,9
141074,C=CC1C=CS(=O)(=O)C1,4.9466,84.62,-0.27357,-0.03397,0.2396,0.13163,32.542,-781.905161,-781.896482,-781.895538,-781.939507,9
141075,CC=C1C=CS(=O)(=O)C1,5.6275,89.58,-0.24663,-0.0565,0.19013,0.131277,33.108,-781.920121,-781.911207,-781.910263,-781.954729,9
141076,CCC1=CS(=O)(=O)C=C1,-5.2085,83.47,-0.2551,-0.0767,0.1784,0.131237,33.253,-781.908929,-781.900004,-781.899059,-781.943155,9
141077,CCC1=CS(=O)(=O)CC1,5.454,85.26,-0.26496,-0.01971,0.24525,0.15505,34.644,-783.125692,-783.11626,-783.115315,-783.161097,9
141078,CCC1C=CS(=O)(=O)C1,-4.5593,82.88,-0.27305,-0.02531,0.24774,0.155265,34.356,-783.118349,-783.109234,-783.10829,-783.152691,9
141079,C=CC1=CS(=O)(=O)C=N1,-3.6606,82.51,-0.26043,-0.10793,0.1525,0.095769,30.5,-796.745671,-796.737279,-796.736335,-796.780052,9
141080,C=CC1CS(=O)(=O)CN1,-4.194,81.33,-0.24781,-0.00455,0.24326,0.144165,33.438,-799.154429,-799.145559,-799.144615,-799.188855,9
141081,CCC1CS(=O)(=O)CN1,4.2662,81.0,-0.248,0.04509,0.29309,0.167494,35.404,-800.363638,-800.354255,-800.353311,-800.398305,9
141082,C=CC1CS(=O)(=O)CO1,-3.7841,78.09,-0.26797,-0.00461,0.26336,0.131105,32.632,-819.029739,-819.020947,-819.020003,-819.064101,9
141083,CC=C1CS(=O)(=O)CO1,-2.9376,80.58,-0.23183,0.00932,0.24115,0.130356,33.413,-819.040897,-819.031655,-819.030711,-819.075906,9
141084,CCC1CS(=O)(=O)CO1,3.8186,77.65,-0.27119,0.03484,0.30603,0.154648,34.561,-820.244097,-820.234787,-820.233843,-820.278915,9
141085,CCC1CS(=O)(=O)N1C,4.5768,81.87,-0.25247,0.0553,0.30777,0.165905,36.483,-800.358884,-800.348878,-800.347933,-800.394331,9
141086,CCC1CS(=O)(=O)N1N,5.2899,78.94,-0.26067,0.04831,0.30898,0.154774,36.158,-816.37999,-816.370234,-816.36929,-816.414918,9
141087,CCC1CS(=O)(=O)N1O,4.6246,76.53,-0.26065,0.03421,0.29486,0.141684,35.559,-836.24058,-836.230916,-836.229972,-836.275469,9
141088,C=CC1=CS(=O)(=O)N=C1,-6.2688,82.79,-0.27059,-0.10447,0.16612,0.096868,29.938,-796.760934,-796.752881,-796.751937,-796.794119,9
141089,C=CC1=CS(=O)(=O)NC1,5.4019,82.8,-0.25824,-0.06583,0.19241,0.120452,31.999,-797.959795,-797.951087,-797.950143,-797.994266,9
141090,CCC1=CS(=O)(=O)N=C1,6.389,79.12,-0.28401,-0.0957,0.18831,0.120029,31.931,-797.970562,-797.96188,-797.960935,-798.004624,9
141091,CCC1=CS(=O)(=O)NC1,5.675,80.91,-0.26395,-0.02316,0.24079,0.143912,33.923,-799.171147,-799.161883,-799.160939,-799.206302,9
141092,C=CC1CS(=O)(=O)NN1,-5.6989,75.6,-0.25745,-0.01594,0.24151,0.132704,32.501,-815.170683,-815.16221,-815.161266,-815.204203,9
141093,CCC1CS(=O)(=O)NN1,5.958,77.42,-0.25113,0.03699,0.28812,0.156065,34.508,-816.385689,-816.376594,-816.37565,-816.420172,9
141094,C=CC1CS(=O)(=O)NO1,-4.0779,76.27,-0.25622,-0.02504,0.23118,0.119256,32.245,-835.032427,-835.023748,-835.022804,-835.066688,9
141095,CCC1CS(=O)(=O)NO1,-3.8869,75.31,-0.25458,0.02347,0.27805,0.14287,34.081,-836.247426,-836.238243,-836.237298,-836.282184,9
141096,C=CC1=CS(=O)(=O)OC1,-6.2753,79.3,-0.26712,-0.07349,0.19363,0.107835,30.939,-817.84461,-817.836022,-817.835077,-817.879319,9
141097,CCC1=CS(=O)(=O)OC1,-6.3924,77.11,-0.27622,-0.02974,0.24648,0.131256,32.849,-819.05728,-819.048228,-819.047284,-819.092169,9
141098,CCC1NC1S(C)(=O)=O,1.1891,83.57,-0.26714,0.04305,0.31019,0.164716,37.734,-800.338563,-800.328123,-800.327179,-800.374972,9
141099,CCC1NC1S(N)(=O)=O,5.1104,78.54,-0.27465,0.0441,0.31875,0.154181,37.054,-816.391973,-816.381806,-816.380861,-816.428007,9
141100,CCC1NC1S(=O)(=O)O,2.8024,75.18,-0.28043,0.03927,0.3197,0.141778,35.919,-836.280828,-836.270858,-836.269914,-836.316802,9
141101,C=CC1Nc2cscc21,1.0416,93.81,-0.20723,-0.00542,0.20181,0.122296,30.418,-723.698487,-723.690657,-723.689713,-723.731341,9
141102,C#CC1Nc2cscc21,-1.2147,90.82,-0.21235,-0.01185,0.2005,0.098373,29.707,-722.465603,-722.457965,-722.457021,-722.498164,9
141103,CCC1Nc2cscc21,-1.5101,94.52,-0.20407,-0.00315,0.20092,0.145662,32.427,-724.914275,-724.905844,-724.9049,-724.947847,9
141104,C=CC1Nc2csnc21,-1.6351,92.62,-0.21994,-0.03154,0.1884,0.110583,29.431,-739.748251,-739.740536,-739.739591,-739.781161,9
141105,C#CC1Nc2csnc21,-1.2845,86.96,-0.22657,-0.03466,0.19191,0.086596,28.641,-738.513495,-738.506017,-738.505073,-738.545969,9
141106,CCC1Nc2csnc21,-1.0455,90.52,-0.21833,-0.02587,0.19246,0.133972,31.356,-740.963195,-740.954936,-740.953992,-740.996652,9
141107,C=CC1Nc2nscc21,2.234,89.46,-0.2222,-0.02365,0.19855,0.110706,29.329,-739.753443,-739.745785,-739.744841,-739.78617,9
141108,C#CC1Nc2nscc21,-2.5099,86.42,-0.2276,-0.03078,0.19682,0.086767,28.596,-738.519825,-738.512364,-738.51142,-738.552262,9
141109,CCC1Nc2nscc21,2.5777,89.65,-0.21961,-0.02195,0.19766,0.134143,31.28,-740.968873,-740.960659,-740.959715,-741.002178,9
141110,C=CC1Nc2nsnc21,2.7792,85.59,-0.23382,-0.04906,0.18476,0.09883,28.467,-755.801103,-755.793562,-755.792617,-755.833764,9
141111,C#CC1Nc2nsnc21,-2.9203,82.7,-0.23959,-0.05646,0.18313,0.074866,27.712,-754.566659,-754.559318,-754.558374,-754.599025,9
141112,CCC1Nc2nsnc21,-3.0671,86.25,-0.23112,-0.04697,0.18415,0.122246,30.471,-757.017384,-757.009246,-757.008301,-757.050745,9
141113,CCc1ncccc1Cl,1.1921,90.05,-0.25161,-0.03219,0.21942,0.135321,30.747,-786.402826,-786.394536,-786.393592,-786.436617,9
141114,C=Cc1cnc(CC)s1,-0.1389,102.71,-0.21996,-0.04434,0.17562,0.144346,33.698,-724.971064,-724.961729,-724.960785,-725.006715,9
141115,CCc1nc(C)c(C)s1,0.5839,98.85,-0.22038,-0.01134,0.20904,0.166442,36.965,-726.185695,-726.17517,-726.174226,-726.222725,9
141116,C=Cc1csc(CC)n1,0.5538,100.73,-0.21781,-0.02653,0.19128,0.144385,33.692,-724.972494,-724.963269,-724.962325,-725.007949,9
141117,CCc1ncc(Cl)cn1,0.204,87.37,-0.25598,-0.05055,0.20543,0.123282,29.874,-802.454482,-802.446138,-802.445194,-802.48955,9
141118,CCc1ncc(CN)s1,1.5325,94.79,-0.22877,-0.0153,0.21347,0.157066,34.948,-742.219639,-742.209857,-742.208912,-742.256149,9
141119,CCc1nc(C)c(N)s1,1.3504,96.33,-0.1953,-0.00323,0.19207,0.155426,36.868,-742.229196,-742.218865,-742.217921,-742.265588,9
141120,C=Cc1nsc(CC)n1,-1.6873,95.4,-0.23928,-0.05079,0.18849,0.132756,32.5,-741.027118,-741.018019,-741.017075,-741.062515,9
141121,C=Cc1ncc(C=O)s1,2.582,98.32,-0.24599,-0.08766,0.15833,0.097683,29.384,-759.709735,-759.701518,-759.700574,-759.743356,9
141122,CCc1ncc(C=O)s1,3.1177,91.45,-0.2561,-0.07345,0.18265,0.120783,31.541,-760.916453,-760.907453,-760.906509,-760.951866,9
141123,CCc1ncc(CO)s1,0.4662,90.79,-0.23876,-0.02581,0.21295,0.144482,34.123,-762.098763,-762.089136,-762.088191,-762.135136,9
141124,CCc1nc(C)c(O)s1,0.0693,91.66,-0.21338,-0.01106,0.20232,0.142787,35.925,-762.105207,-762.09505,-762.094106,-762.141565,9
141125,CCc1ncc(NC)s1,-2.124,97.06,-0.19072,-0.00044,0.19028,0.156002,35.595,-742.215359,-742.205332,-742.204388,-742.252119,9
141126,CCc1nc(CN)cs1,-0.5322,93.89,-0.22726,-0.01753,0.20973,0.156928,35.074,-742.220585,-742.210837,-742.209893,-742.256756,9
141127,CCc1nc(CN)ns1,-0.6949,88.97,-0.23949,-0.0344,0.20509,0.145272,33.956,-758.275881,-758.266196,-758.265252,-758.312938,9
141128,CCc1ncc(OC)s1,-0.9952,91.85,-0.20841,-0.007,0.20141,0.143543,34.282,-762.087218,-762.077412,-762.076468,-762.124463,9
141129,C=Cc1nc(C=O)cs1,-2.1753,94.0,-0.24445,-0.06622,0.17823,0.097286,29.636,-759.704629,-759.696398,-759.695454,-759.738368,9
141130,CCc1nc(C=O)cs1,-3.5093,89.79,-0.25441,-0.06375,0.19066,0.120616,31.645,-760.91834,-760.909424,-760.90848,-760.953404,9
141131,CCc1nc(CO)cs1,-1.8268,89.87,-0.23911,-0.02513,0.21398,0.144428,34.109,-762.101451,-762.091944,-762.091,-762.137423,9
141132,C=Cc1nc(C=O)ns1,3.4199,87.79,-0.26557,-0.08537,0.1802,0.085737,28.477,-775.756446,-775.748388,-775.747444,-775.790086,9
141133,CCc1nc(C=O)ns1,3.6199,84.64,-0.26405,-0.07729,0.18676,0.108964,30.499,-776.966993,-776.958239,-776.957294,-777.002154,9
141134,CCc1nc(CO)ns1,-3.3388,85.0,-0.26299,-0.04402,0.21897,0.132764,33.003,-778.157697,-778.148348,-778.147403,-778.193517,9
141135,C#Cc1csc(C=C)n1,0.4357,101.82,-0.22447,-0.05639,0.16808,0.096905,31.082,-722.527363,-722.519007,-722.518063,-722.560897,9
141136,C#Cc1cnc(C=C)s1,0.0328,106.06,-0.22432,-0.06958,0.15474,0.096953,31.087,-722.529852,-722.521415,-722.52047,-722.563508,9
141137,C#Cc1csc(CC)n1,0.8415,97.36,-0.22861,-0.03385,0.19476,0.120165,33.102,-723.737058,-723.728014,-723.72707,-723.772048,9
141138,C#Cc1cnc(CC)s1,-0.3425,99.86,-0.22869,-0.04433,0.18436,0.120288,33.042,-723.738904,-723.729767,-723.728822,-723.774499,9
141139,C=Cc1nc(C#N)cs1,-4.0839,94.38,-0.24981,-0.07399,0.17582,0.086689,28.875,-738.631229,-738.623268,-738.622323,-738.664568,9
141140,C=Cc1ncc(C#N)s1,-4.3296,98.94,-0.24951,-0.08644,0.16307,0.086954,28.735,-738.632285,-738.624284,-738.62334,-738.665627,9
141141,C#Cc1nc(C#N)cs1,4.1495,91.47,-0.26091,-0.08037,0.18054,0.062554,28.133,-737.393917,-737.386198,-737.385254,-737.426798,9
141142,C#Cc1ncc(C#N)s1,3.7243,94.74,-0.26101,-0.09351,0.1675,0.062798,28.003,-737.394655,-737.386894,-737.38595,-737.42757,9
141143,CCc1nc(C#N)cs1,4.4601,90.34,-0.26106,-0.05597,0.20509,0.109979,30.881,-739.841363,-739.832728,-739.831784,-739.876007,9
141144,CCc1ncc(C#N)s1,4.4176,92.21,-0.26121,-0.06713,0.19408,0.110164,30.763,-739.841993,-739.83328,-739.832336,-739.877061,9
141145,C=CC1=NC=CS1(=O)=O,1.6824,83.47,-0.26225,-0.10874,0.15351,0.096088,30.428,-796.749698,-796.741276,-796.740332,-796.783552,9
141146,C=CC1NCCS1(=O)=O,0.8766,81.63,-0.24336,-0.00594,0.23742,0.144216,33.516,-799.155437,-799.146418,-799.145474,-799.190177,9
141147,CCC1=NC=CS1(=O)=O,-0.1593,78.81,-0.27101,-0.09021,0.1808,0.119493,32.439,-797.961684,-797.952745,-797.9518,-797.995981,9
141148,CCC1N(C)CS1(=O)=O,2.8678,82.56,-0.24136,0.04613,0.28749,0.165853,36.744,-800.336024,-800.326065,-800.325121,-800.370843,9
141149,CCC1NC(C)S1(=O)=O,-0.0118,83.17,-0.26077,0.04791,0.30868,0.1659,37.007,-800.359237,-800.348985,-800.348041,-800.394901,9
141150,CCC1NCCS1(=O)=O,-0.5998,81.69,-0.2396,0.04889,0.28849,0.168056,35.346,-800.369598,-800.3602,-800.359256,-800.404354,9
141151,CCc1nc(C)sc1C,-0.062,98.74,-0.22077,-0.01262,0.20815,0.166469,36.963,-726.185807,-726.175349,-726.174405,-726.222337,9
141152,CCc1nc(C)sc1N,0.4856,96.01,-0.19604,-0.00367,0.19237,0.155505,36.834,-742.229374,-742.219126,-742.218182,-742.265211,9
141153,CCc1nc(C)sc1O,-1.0013,91.59,-0.21411,-0.01234,0.20177,0.142784,35.927,-762.105375,-762.095225,-762.094281,-762.141273,9
141154,CCc1ncncc1Cl,1.178,85.08,-0.25787,-0.04862,0.20925,0.12367,29.732,-802.453193,-802.444994,-802.44405,-802.48705,9
141155,CCc1nc(N)c(C)s1,0.7866,95.64,-0.19202,-0.00885,0.18317,0.155856,36.619,-742.235423,-742.225166,-742.224222,-742.27222,9
141156,CCc1nc(NC)cs1,0.8472,95.55,-0.18805,-0.0095,0.17855,0.156227,35.543,-742.222887,-742.212951,-742.212007,-742.259027,9
141157,CCC1=[SH]NC([N]C)=N1,-1.3027,95.09,-0.21132,-0.0334,0.17792,0.143399,34.859,-758.255361,-758.245536,-758.244591,-758.29175,9
141158,CCc1nc(N)c(N)s1,0.8833,92.48,-0.18949,-0.00912,0.18037,0.145392,36.095,-758.280268,-758.270458,-758.269514,-758.315637,9
141159,CCc1nc(NC)ns1,0.1956,90.68,-0.20811,-0.02318,0.18493,0.144959,34.202,-758.287054,-758.277293,-758.276349,-758.323242,9
141160,CCc1nc(N)c(O)s1,-0.6831,88.33,-0.1892,-0.0099,0.1793,0.132405,35.462,-778.152757,-778.143011,-778.142067,-778.188034,9
141161,CCC1N=C([N]C)SN1,-2.5615,95.5,-0.20866,-0.0184,0.19026,0.143004,35.545,-758.262748,-758.252506,-758.251562,-758.299911,9
141162,CCC1=[SH]N(C)C([NH])=N1,-0.2093,92.5,-0.20478,-0.03075,0.17403,0.143674,34.759,-758.25532,-758.245334,-758.24439,-758.292131,9
141163,C#Cc1nsc(C=C)n1,1.9923,95.65,-0.24815,-0.07803,0.17012,0.085183,29.897,-738.578348,-738.570107,-738.569163,-738.612068,9
141164,C#Cc1nsc(CC)n1,2.0704,92.28,-0.25232,-0.05298,0.19934,0.108636,31.787,-739.78909,-739.780252,-739.779307,-739.824013,9
141165,C=Cc1nc(C#N)ns1,-5.7574,88.74,-0.2745,-0.09354,0.18096,0.075043,27.7,-754.679836,-754.672062,-754.671118,-754.713039,9
141166,C#Cc1nc(C#N)ns1,5.4799,86.14,-0.28593,-0.10163,0.1843,0.050878,26.952,-753.441733,-753.434201,-753.433257,-753.474496,9
141167,CCc1nc(C#N)ns1,-5.7953,85.37,-0.28818,-0.0769,0.21128,0.098252,29.729,-755.890535,-755.882062,-755.881118,-755.925231,9
141168,C=CC1=NC=NS1(=O)=O,-4.3727,78.12,-0.29256,-0.12613,0.16643,0.085063,28.973,-812.816115,-812.807995,-812.807051,-812.849632,9
141169,C=CC1[N][CH]NS1(=O)=O,0.6145,75.5,-0.26755,-0.01541,0.25214,0.108409,31.21,-814.018435,-814.009917,-814.008973,-814.052392,9
141170,CC=C1[N][CH]NS1(=O)=O,-0.6511,80.72,-0.24229,-0.05227,0.19002,0.108197,31.777,-814.031923,-814.023184,-814.02224,-814.065795,9
141171,CCC1=NC=NS1(=O)=O,-2.6203,74.26,-0.29206,-0.10807,0.18399,0.108359,31.059,-814.028094,-814.019406,-814.018462,-814.062231,9
141172,CCC1(N)CNS1(=O)=O,-1.783,77.89,-0.25505,0.04428,0.29933,0.154772,36.976,-816.409946,-816.400083,-816.399138,-816.444418,9
141173,CCC1[N][CH]NS1(=O)=O,-0.9134,75.09,-0.26753,-0.01232,0.25521,0.132098,33.153,-815.233313,-815.224367,-815.223423,-815.267261,9
141174,CCc1nc(N)sc1C,0.8437,95.8,-0.19739,0.00537,0.20276,0.155981,36.747,-742.237179,-742.227115,-742.226171,-742.272641,9
141175,CCc1nc(N)sc1N,-0.1273,92.32,-0.1862,0.01018,0.19638,0.144785,36.655,-758.27935,-758.269319,-758.268375,-758.314713,9
141176,CCc1nc(N)sc1O,-1.5222,88.33,-0.19716,0.00466,0.20182,0.132258,35.675,-778.156084,-778.14633,-778.145386,-778.190978,9
141177,CCC1N=C([NH])SN1C,-4.0088,93.87,-0.20633,-0.02495,0.18138,0.144059,34.895,-758.258808,-758.248912,-758.247968,-758.29481,9
141178,CCc1nc(O)c(C)s1,-0.7896,91.45,-0.20535,-0.01617,0.18918,0.143574,35.35,-762.116694,-762.106755,-762.105811,-762.152996,9
141179,CCc1nc(OC)cs1,-0.7259,90.74,-0.21432,-0.01436,0.19996,0.144037,33.997,-762.096987,-762.087529,-762.086585,-762.132524,9
141180,CCc1nc(O)c(N)s1,0.0949,88.3,-0.19221,-0.01203,0.18018,0.132506,35.264,-778.158064,-778.148221,-778.147277,-778.194012,9
141181,CCc1nc(OC)ns1,0.9064,85.97,-0.23878,-0.03017,0.20861,0.132747,32.674,-778.160446,-778.151154,-778.15021,-778.195925,9
141182,CCc1nc(=O)n(C)s1,-1.6723,87.31,-0.22809,-0.04138,0.18671,0.132048,33.471,-778.167599,-778.157933,-778.156989,-778.20391,9
141183,CCC1(N)COS1(=O)=O,3.8896,74.48,-0.2621,0.01944,0.28154,0.142956,35.587,-836.301565,-836.291934,-836.29099,-836.336171,9
141184,CCc1[nH]c(=O)sc1C,4.8392,90.9,-0.20558,0.0103,0.21588,0.144066,35.248,-762.132603,-762.122871,-762.121927,-762.167758,9
141185,CC[C]1NC(=O)[SH]=C1N,-5.1238,87.69,-0.19121,0.01176,0.20297,0.132849,35.23,-778.174601,-778.164916,-778.163972,-778.209666,9
141186,CCc1nc(=O)sn1C,5.6497,87.81,-0.22944,-0.03088,0.19856,0.132329,33.724,-778.167386,-778.157722,-778.156777,-778.203124,9
141187,C=Cc1ncsc1C=C,0.5797,102.65,-0.21635,-0.05031,0.16604,0.121365,31.531,-723.756613,-723.748146,-723.747201,-723.790232,9
141188,C#Cc1scnc1C=C,0.7089,101.71,-0.2217,-0.05655,0.16515,0.097174,30.944,-722.529826,-722.521524,-722.520579,-722.563165,9
141189,C#Cc1ncsc1C#C,-0.3408,96.11,-0.23096,-0.06361,0.16735,0.072941,30.275,-721.292604,-721.284483,-721.283539,-721.325677,9
141190,C=Cc1scnc1CC,0.147,98.52,-0.22387,-0.0415,0.18237,0.144633,33.522,-724.964983,-724.95589,-724.954945,-724.999493,9
141191,C#Cc1scnc1CC,0.2699,96.82,-0.23015,-0.04561,0.18454,0.12033,32.984,-723.738208,-723.729214,-723.72827,-723.772795,9
141192,CCc1ncsc1CC,-0.6518,96.41,-0.23019,-0.01757,0.21262,0.167803,35.532,-726.175604,-726.165805,-726.164861,-726.211518,9
141193,C=Cc1ncsc1C#N,-2.1086,91.31,-0.24834,-0.08387,0.16447,0.086969,28.673,-738.629681,-738.62174,-738.620796,-738.663069,9
141194,C#Cc1ncsc1C#N,-2.4359,89.22,-0.25832,-0.0862,0.17212,0.062786,27.973,-737.393919,-737.386201,-737.385257,-737.426819,9
141195,CCc1ncsc1C#N,-0.0854,89.84,-0.26237,-0.06793,0.19444,0.110186,30.7,-739.841546,-739.832951,-739.832007,-739.875962,9
141196,CCc1ncsc1CN,1.1879,93.04,-0.22941,-0.01874,0.21067,0.1571,34.967,-742.2156,-742.205914,-742.204969,-742.251291,9
141197,C=Cc1ncsc1C=O,-2.2227,94.2,-0.2453,-0.08413,0.16117,0.097751,29.374,-759.707653,-759.69951,-759.698566,-759.741097,9
141198,CCc1ncsc1C=O,2.2058,88.67,-0.25729,-0.07556,0.18173,0.120897,31.422,-760.91572,-760.906877,-760.905932,-760.950649,9
141199,CCc1ncsc1CO,1.0193,88.87,-0.23805,-0.0286,0.20945,0.144477,34.125,-762.095792,-762.086287,-762.085343,-762.131446,9
141200,CCc1ncsc1NC,1.2573,95.13,-0.19116,-0.00264,0.18852,0.155974,35.522,-742.21322,-742.203306,-742.202361,-742.249577,9
141201,CCc1ncsc1OC,-2.1393,90.9,-0.21134,-0.01109,0.20025,0.143558,34.22,-762.086082,-762.076335,-762.075391,-762.123012,9
141202,C=CC1NC(=S)N2CC12,5.968,92.9,-0.20764,-0.02543,0.18221,0.135075,30.735,-740.971568,-740.963431,-740.962487,-741.005124,9
141203,CC=C1NC(=S)N2CC12,5.0713,102.21,-0.21406,-0.04258,0.17148,0.134522,31.437,-740.98979,-740.981324,-740.98038,-741.023675,9
141204,CCC1NC(=S)N2CC12,6.2084,94.58,-0.20537,-0.02306,0.18231,0.158696,32.649,-742.183988,-742.175359,-742.174415,-742.217926,9
141205,C=CC1NC(=S)NC1=C,-4.6739,99.43,-0.21038,-0.02119,0.18919,0.134403,33.034,-741.014173,-741.005334,-741.004389,-741.048534,9
141206,[CH2]c1[nH]c(=S)[nH]c1[CH]C,4.2433,109.48,-0.21235,-0.05029,0.16206,0.133903,33.806,-741.037946,-741.028748,-741.027804,-741.072677,9
141207,CC=C1NC(=S)NC1C,-4.7113,103.38,-0.20616,-0.01269,0.19347,0.157015,35.806,-742.236186,-742.226189,-742.225245,-742.272316,9
141208,C=C1NC(=S)NC1CC,-4.7104,100.38,-0.20915,-0.0178,0.19135,0.157662,35.159,-742.232248,-742.222756,-742.221811,-742.267524,9
141209,CCC1NC(=S)NC1C,-5.98,98.1,-0.1984,0.00464,0.20304,0.181838,36.374,-743.430869,-743.421188,-743.420243,-743.465706,9
141210,C=CC1NC(=S)N[C]1[NH],2.5691,93.5,-0.22059,-0.03245,0.18814,0.123376,31.775,-757.082343,-757.073675,-757.072731,-757.116833,9
141211,C[CH]c1[nH]c(=S)[nH]c1[NH],-2.5968,104.04,-0.22289,-0.06048,0.16241,0.123312,32.221,-757.102796,-757.093985,-757.093041,-757.137011,9
141212,CCC1NC(=S)N[C]1[NH],-2.768,94.57,-0.21803,-0.0298,0.18823,0.146971,33.658,-758.298392,-758.289222,-758.288278,-758.333237,9
141213,C=CC1NC(=S)NC1=O,-2.6235,88.62,-0.22541,-0.04383,0.18158,0.111101,30.746,-776.982225,-776.973685,-776.97274,-777.016838,9
141214,CC=C1NC(=S)NC1=O,2.9874,98.7,-0.23037,-0.07539,0.15498,0.110931,29.141,-777.004114,-776.996191,-776.995246,-777.037447,9
141215,CCC1NC(=S)NC1=O,3.3023,90.38,-0.22376,-0.04105,0.18271,0.134769,32.599,-778.200999,-778.191995,-778.191051,-778.235764,9
141216,C=CC1C=CNC(=S)N1,4.3306,95.92,-0.20747,-0.02705,0.18042,0.135917,31.887,-741.014547,-741.006033,-741.005089,-741.048872,9
141217,CC=C1C=CNC(=S)N1,3.5686,106.17,-0.20065,-0.03413,0.16652,0.135701,32.44,-741.040292,-741.031557,-741.030613,-741.074411,9
141218,CCC1C=CNC(=S)N1,-4.5345,97.85,-0.20569,-0.02235,0.18334,0.159271,33.902,-742.2302,-742.221093,-742.220149,-742.265275,9
141219,CC=C1N=CNC(=S)N1,-1.7775,101.73,-0.21147,-0.04942,0.16205,0.123974,31.23,-757.098506,-757.089982,-757.089038,-757.132496,9
141220,C=CC1C=NNC(=S)N1,4.7276,92.06,-0.21485,-0.04476,0.17009,0.123971,30.814,-757.043398,-757.035073,-757.034129,-757.07747,9
141221,CC=C1C=NNC(=S)N1,4.4018,102.82,-0.221,-0.05726,0.16374,0.123691,31.483,-757.06705,-757.058431,-757.057487,-757.10116,9
141222,CCC1C=NNC(=S)N1,-4.8728,93.99,-0.21257,-0.04027,0.1723,0.147258,32.899,-758.258898,-758.249938,-758.248994,-758.293781,9
141223,[CH2]C=C1[N]CS(=O)(=O)N1,3.5712,78.55,-0.26663,-0.06173,0.2049,0.108623,31.168,-814.02944,-814.021022,-814.020078,-814.063121,9
141224,CC[C]1[N]CS(=O)(=O)N1,3.671,76.69,-0.26471,-0.0069,0.25781,0.13173,33.342,-815.240897,-815.231736,-815.230792,-815.275849,9
141225,CCc1[nH]cc(C)c1Cl,1.4135,91.16,-0.20034,0.03674,0.23708,0.156932,35.41,-787.586202,-787.576343,-787.575399,-787.622076,9
141226,CCc1[nH]c(C)cc1Cl,-1.9185,92.49,-0.19594,0.03366,0.2296,0.15679,35.395,-787.587708,-787.577817,-787.576873,-787.623648,9
141227,CCc1[nH]cc(Cl)c1C,-3.1666,91.43,-0.20103,0.036,0.23703,0.156829,35.441,-787.584833,-787.574942,-787.573998,-787.620786,9
141228,CCc1[nH]cc(Cl)c1Cl,-3.2385,91.43,-0.21408,0.02032,0.2344,0.120072,33.067,-1207.894562,-1207.885261,-1207.884316,-1207.93037,9
141229,CCc1[nH]cc(Cl)c1N,-2.451,88.05,-0.18158,0.03991,0.22149,0.145882,35.333,-803.62862,-803.618831,-803.617887,-803.664323,9
141230,CCc1[nH]cc(Cl)c1O,-1.747,84.49,-0.1932,0.03318,0.22638,0.133464,34.308,-823.507666,-823.498155,-823.49721,-823.543006,9
141231,CCc1[nH]cc(N)c1Cl,0.8072,87.76,-0.18136,0.0386,0.21996,0.145877,35.5,-803.629793,-803.619978,-803.619033,-803.665458,9
141232,CCc1[nH]cc(O)c1Cl,2.2868,83.44,-0.19433,0.03309,0.22742,0.133529,34.287,-823.508004,-823.498525,-823.497581,-823.543344,9
141233,CCc1[nH]c(N)cc1Cl,-2.2141,88.41,-0.18753,0.03801,0.22554,0.145954,35.088,-803.632108,-803.622368,-803.621423,-803.66768,9
141234,CCC1=C(C)[SH]=C([NH])N1,3.2479,96.71,-0.18537,0.01354,0.19891,0.15588,36.604,-742.225813,-742.2158,-742.214856,-742.261189,9
141235,CCC1=C(N)[SH]=C([NH])N1,3.7316,93.26,-0.17635,0.01208,0.18843,0.144603,36.613,-758.267192,-758.257188,-758.256244,-758.302494,9
141236,CCC1=C(O)[SH]=C([NH])N1,2.6111,89.11,-0.18536,0.00246,0.18782,0.132074,35.625,-778.144507,-778.134732,-778.133788,-778.179584,9
141237,CCc1[nH]c(O)cc1Cl,1.9527,83.9,-0.18616,0.04497,0.23113,0.133351,34.384,-823.510321,-823.500827,-823.499883,-823.545411,9
141238,CCc1[nH]c(=O)sc1C,4.8395,90.9,-0.20558,0.0103,0.21588,0.144066,35.248,-762.132603,-762.122871,-762.121927,-762.167758,9
141239,CC[C]1NC(=O)[SH]=C1N,5.1239,87.69,-0.19121,0.01175,0.20296,0.132849,35.23,-778.174601,-778.164916,-778.163972,-778.209665,9
141240,CCc1[nH]nc(C)c1Cl,-2.2848,86.47,-0.22858,0.01727,0.24585,0.145608,33.995,-803.63058,-803.62093,-803.619986,-803.666776,9
141241,CCc1[nH]nc(N)c1Cl,-1.4936,83.05,-0.20525,0.02268,0.22793,0.134855,33.914,-819.679092,-819.669645,-819.668701,-819.714706,9
141242,CCc1[nH][nH]c(=O)c1Cl,-4.9329,81.02,-0.22535,-0.02525,0.2001,0.122876,31.688,-839.550814,-839.542004,-839.54106,-839.585619,9
141243,CC[C]1NOC([NH])=C1Cl,3.9189,83.44,-0.21973,-0.02654,0.19319,0.121718,31.901,-839.505272,-839.496404,-839.49546,-839.540054,9
141244,CCC1=C(Cl)C([NH])=[SH]N1,-2.3096,97.74,-0.21178,-0.0323,0.17948,0.118503,34.069,-1162.5126,-1162.503129,-1162.502184,-1162.548409,9
141245,CCC1=C(C)C([NH])=[SH]N1,2.8708,97.32,-0.20052,-0.0165,0.18402,0.155606,36.219,-742.204899,-742.194963,-742.194019,-742.240505,9
141246,CCC1=C(N)C([NH])=[SH]N1,-1.9766,94.54,-0.18815,-0.01652,0.17163,0.144868,35.748,-758.251995,-758.242274,-758.241329,-758.287539,9
141247,CCC1=C(O)C([NH])=[SH]N1,-3.7059,90.37,-0.1978,-0.0188,0.179,0.132069,34.884,-778.120522,-778.110993,-778.110049,-778.155514,9
141248,CCc1[nH]sc(=O)c1C,4.8158,91.79,-0.21567,-0.02622,0.18945,0.143339,35.495,-762.109692,-762.099705,-762.098761,-762.145842,9
141250,CCc1nn(C)cc1Cl,-2.4261,87.75,-0.22962,0.01277,0.24239,0.145591,33.418,-803.621635,-803.612072,-803.611128,-803.657594,9
141251,C=Cc1nnc(C=C)s1,0.0,104.57,-0.23333,-0.0699,0.16343,0.108892,30.853,-739.791595,-739.78302,-739.782076,-739.825814,9
141252,C=Cc1nnc(CC)s1,-0.6073,98.15,-0.24302,-0.05705,0.18597,0.132169,32.852,-741.002398,-740.993175,-740.992231,-741.037874,9
141253,CCc1nnc(CC)s1,0.0003,93.64,-0.25659,-0.02936,0.22723,0.155512,34.83,-742.213534,-742.203693,-742.202749,-742.250037,9
141254,CCc1nnc(CN)s1,1.1036,90.17,-0.24822,-0.02702,0.2212,0.144933,34.191,-758.254702,-758.245072,-758.244128,-758.29068,9
141255,CCC1=NN(C)C([NH])=[SH]1,-1.8866,93.27,-0.20549,-0.00535,0.20014,0.143957,34.897,-758.25854,-758.24861,-758.247665,-758.294925,9
141256,C=Cc1nnc(C=O)s1,2.7561,90.37,-0.26859,-0.10403,0.16456,0.085193,28.755,-775.737085,-775.728944,-775.728,-775.770739,9
141257,CCc1nnc(C=O)s1,3.948,86.75,-0.26978,-0.09179,0.17799,0.108183,30.883,-776.939623,-776.930689,-776.929744,-776.975102,9
141258,CCc1nnc(CO)s1,-0.9107,86.08,-0.26217,-0.03756,0.22461,0.132213,33.369,-778.13262,-778.123106,-778.122162,-778.168902,9
141259,CCc1nn(C)c(=O)s1,-2.1237,87.66,-0.23252,-0.01444,0.21808,0.132296,33.566,-778.166559,-778.156993,-778.156048,-778.202087,9
141260,CCc1nnc(NC)s1,0.8184,92.89,-0.21693,-0.00967,0.20726,0.144181,34.871,-758.2589,-758.24901,-758.248066,-758.294722,9
141261,CCc1nnc(OC)s1,0.2564,87.11,-0.2417,-0.01855,0.22315,0.131692,33.297,-778.126184,-778.11665,-778.115706,-778.161988,9
141262,C#Cc1nnc(C=C)s1,0.3303,101.33,-0.24425,-0.07687,0.16738,0.084755,30.13,-738.555757,-738.547456,-738.546511,-738.589377,9
141263,C#Cc1nnc(C#C)s1,0.0001,97.74,-0.25591,-0.08433,0.17158,0.060617,29.382,-737.319226,-737.311203,-737.310259,-737.352254,9
141264,C#Cc1nnc(CC)s1,-0.8618,94.91,-0.25616,-0.06163,0.19453,0.108067,32.115,-739.766735,-739.757793,-739.756849,-739.8016,9
141265,C=Cc1nnc(C#N)s1,-4.7856,93.22,-0.27079,-0.09928,0.17151,0.074402,28.023,-754.654914,-754.64699,-754.646046,-754.688317,9
141266,C#Cc1nnc(C#N)s1,-4.4604,89.61,-0.28438,-0.10806,0.17632,0.050267,27.25,-753.417102,-753.409458,-753.408514,-753.449934,9
141267,CCc1nnc(C#N)s1,5.0394,87.57,-0.28843,-0.08688,0.20155,0.097692,30.022,-755.866144,-755.857569,-755.856625,-755.900865,9
141268,C=CC1=NN=CS1(=O)=O,1.6156,78.51,-0.27748,-0.11954,0.15794,0.083254,30.056,-812.770552,-812.762014,-812.76107,-812.805095,9
141269,CCC1=NN=CS1(=O)=O,-1.1489,74.91,-0.27859,-0.10491,0.17368,0.106766,32.054,-813.983798,-813.974816,-813.973872,-814.018215,9
141270,CCc1nn(C)sc1=O,2.1129,90.71,-0.22261,-0.05233,0.17028,0.131618,33.942,-778.134812,-778.125181,-778.124236,-778.170185,9
141271,C=CC1=NNC(=S)NC1,-4.4803,104.34,-0.21156,-0.0657,0.14586,0.123815,31.139,-757.052656,-757.044066,-757.043122,-757.08727,9
141272,CCC1=NNC(=S)NC1,-5.33,97.97,-0.20873,-0.0336,0.17513,0.147261,33.057,-758.263852,-758.254802,-758.253858,-758.298624,9
141273,CCc1n[nH]c(=NC)s1,-1.2106,94.32,-0.20681,-0.00752,0.19929,0.143422,35.323,-758.249507,-758.23935,-758.238406,-758.285803,9
141274,CCc1nnncc1Cl,3.2543,81.75,-0.2609,-0.07253,0.18837,0.110203,29.433,-818.440764,-818.432548,-818.431604,-818.474688,9
141275,CCc1nn(N)cc1Cl,-1.8157,83.92,-0.23352,0.00944,0.24296,0.134762,32.929,-819.643341,-819.634117,-819.633172,-819.678406,9
141276,CCc1nn(O)cc1Cl,1.1324,80.68,-0.22744,0.01269,0.24013,0.120997,32.739,-839.497298,-839.487892,-839.486948,-839.533135,9
141277,C=Cc1nnsc1C=C,-0.7158,98.04,-0.23473,-0.07069,0.16404,0.108848,30.942,-739.780272,-739.771821,-739.770877,-739.813983,9
141278,C#Cc1snnc1C=C,0.6411,97.51,-0.24019,-0.07929,0.1609,0.0847,30.28,-738.552102,-738.54385,-738.542906,-738.585477,9
141279,C#Cc1nnsc1C#C,2.5917,92.3,-0.25126,-0.08712,0.16414,0.060501,29.558,-737.315078,-737.307042,-737.306097,-737.348122,9
141280,C=Cc1snnc1CC,2.279,94.23,-0.24742,-0.06679,0.18063,0.132232,32.855,-740.989678,-740.980643,-740.979699,-741.024188,9
141281,C#Cc1snnc1CC,-0.6752,92.79,-0.25503,-0.07361,0.18142,0.107935,32.246,-739.761506,-739.752581,-739.751637,-739.796237,9
141282,CCc1nnsc1CC,0.9173,92.7,-0.25049,-0.04694,0.20355,0.155364,34.885,-742.201231,-742.19144,-742.190496,-742.237574,9
141283,C=Cc1nnsc1C#N,0.4326,87.59,-0.26615,-0.10737,0.15878,0.074408,28.095,-754.650436,-754.642566,-754.641622,-754.683696,9
141284,C#Cc1nnsc1C#N,0.3767,85.69,-0.27695,-0.11107,0.16588,0.050201,27.381,-753.413614,-753.405955,-753.405011,-753.446489,9
141285,CCc1nnsc1C#N,1.1114,86.06,-0.28273,-0.09731,0.18542,0.09761,30.124,-755.862036,-755.853474,-755.85253,-755.89656,9
141286,CCc1nnsc1CN,-0.7383,89.47,-0.24323,-0.04252,0.20071,0.144702,34.25,-758.242515,-758.232917,-758.231973,-758.27834,9
141287,C=Cc1nnsc1C=O,2.0776,89.6,-0.2606,-0.10572,0.15488,0.085046,28.885,-775.72606,-775.71789,-775.716946,-775.759673,9
141288,CCc1nnsc1C=O,2.3167,84.8,-0.26943,-0.10076,0.16867,0.108283,30.851,-776.935961,-776.92714,-776.926196,-776.970826,9
141289,CCc1nnsc1CO,-0.3439,85.28,-0.25611,-0.05558,0.20053,0.132078,33.517,-778.119995,-778.110519,-778.109575,-778.155578,9
141290,CCc1nnsc1NC,-0.5912,91.84,-0.2139,-0.02657,0.18733,0.143491,35.138,-758.244073,-758.23413,-758.233186,-758.280047,9
141291,CCc1nnsc1OC,-3.5975,86.15,-0.24146,-0.04064,0.20082,0.131571,33.333,-778.106452,-778.097014,-778.096069,-778.142186,9
141292,[CH2]C=C1CS(=O)(=O)N[N]1,-3.4217,80.6,-0.24256,-0.06263,0.17993,0.108001,31.398,-813.999185,-813.990679,-813.989735,-814.033223,9
141293,CC[C]1CS(=O)(=O)N[N]1,-3.8935,77.94,-0.25636,-0.02445,0.23191,0.131428,33.315,-815.211213,-815.202205,-815.201261,-815.245665,9
141294,CCc1noc(C)c1Cl,-0.5559,82.81,-0.24705,-0.01456,0.23249,0.132479,32.926,-823.482449,-823.473033,-823.472089,-823.517854,9
141295,C=CC1=NOS(=O)(=O)C1,-4.9097,76.29,-0.26919,-0.07277,0.19642,0.095203,28.515,-833.865977,-833.858538,-833.857594,-833.898228,9
141296,CCC1=NOS(=O)(=O)C1,5.2514,73.76,-0.28486,-0.03808,0.24678,0.118481,32.512,-835.075628,-835.066703,-835.065759,-835.110237,9
141297,C#Cc1csnc1C=C,1.1639,98.15,-0.23299,-0.05329,0.1797,0.096979,30.93,-722.523546,-722.51524,-722.514296,-722.557035,9
141298,C=Cc1csnc1CC,1.0642,98.45,-0.22944,-0.03525,0.19419,0.144716,33.44,-724.96053,-724.951539,-724.950595,-724.994985,9
141299,C#Cc1csnc1CC,1.0677,94.99,-0.23806,-0.04067,0.19739,0.120237,32.975,-723.734166,-723.725242,-723.724298,-723.768464,9
141300,C=Cc1nscc1C#N,-2.2957,91.3,-0.25518,-0.07161,0.18357,0.08677,28.695,-738.627582,-738.619663,-738.618719,-738.66092,9
141301,C#Cc1nscc1C#N,-2.2853,87.55,-0.26705,-0.07447,0.19258,0.062653,27.962,-737.390445,-737.38277,-737.381826,-737.423302,9
141302,CCc1nscc1C#N,1.972,88.44,-0.27094,-0.06247,0.20847,0.110057,30.726,-739.83863,-739.830083,-739.829139,-739.872871,9
141303,CCc1nscc1CN,1.6231,92.69,-0.24003,-0.02028,0.21975,0.157076,34.914,-742.213193,-742.203642,-742.202698,-742.248407,9
141304,C=Cc1nscc1C=O,1.2079,90.7,-0.25063,-0.07181,0.17882,0.097293,29.518,-759.699066,-759.690805,-759.689861,-759.733068,9
141305,CCc1nscc1C=O,-0.6655,88.02,-0.2595,-0.07006,0.18944,0.120678,31.478,-760.910351,-760.901574,-760.90063,-760.944769,9
141306,CCc1nscc1CO,0.7232,88.61,-0.25129,-0.03264,0.21865,0.144209,34.262,-762.090662,-762.081133,-762.080189,-762.126036,9
141307,CCc1nscc1NC,-2.2124,94.03,-0.20088,-0.01233,0.18855,0.156442,35.259,-742.213373,-742.203806,-742.202862,-742.24822,9
141308,CCc1nscc1OC,-0.8574,89.73,-0.22141,-0.0179,0.20351,0.143964,33.975,-762.087924,-762.078543,-762.077599,-762.122888,9
141309,CCc1nsc(C)c1Cl,0.8553,97.63,-0.24573,-0.03352,0.21221,0.129407,32.632,-1146.491718,-1146.482656,-1146.481712,-1146.526767,9
141310,CCc1nsc(C)c1C,-0.4948,96.79,-0.23521,-0.01488,0.22033,0.166302,36.862,-726.17881,-726.168305,-726.167361,-726.215945,9
141311,CCc1nsc(C)c1N,0.3077,94.12,-0.20337,-0.01069,0.19268,0.155835,36.509,-742.225591,-742.215528,-742.214584,-742.260967,9
141312,CCc1nsc(C)c1O,1.5181,90.05,-0.21926,-0.01594,0.20332,0.142935,33.646,-762.103307,-762.094073,-762.093129,-762.13795,9
141313,C=Cc1nsc(C=C)n1,1.5123,98.24,-0.23853,-0.06698,0.17155,0.10968,30.429,-739.81821,-739.809877,-739.808933,-739.85194,9
141314,C=Cc1nc(CC)ns1,-1.2811,96.06,-0.24733,-0.06443,0.1829,0.132876,32.467,-741.028165,-741.019147,-741.018203,-741.063041,9
141315,CCc1nsc(CC)n1,1.4087,92.74,-0.2573,-0.03268,0.22462,0.156035,34.493,-742.238344,-742.228593,-742.227649,-742.275574,9
141316,CCc1nsc(CN)n1,-1.926,89.13,-0.25156,-0.03729,0.21427,0.145121,34.077,-758.27471,-758.265003,-758.264059,-758.311311,9
141317,C=Cc1nsc(C=O)n1,-0.43,87.74,-0.25934,-0.10121,0.15813,0.085647,28.503,-775.75346,-775.745392,-775.744448,-775.787084,9
141318,CCc1nsc(C=O)n1,-0.6335,85.33,-0.27763,-0.09967,0.17796,0.108826,30.553,-776.963681,-776.954916,-776.953972,-776.998516,9
141319,CCc1nsc(CO)n1,0.3355,85.19,-0.26334,-0.04427,0.21907,0.132519,33.116,-778.157712,-778.148292,-778.147348,-778.193555,9
141320,C#Cc1nc(C=C)ns1,-1.1644,96.21,-0.24532,-0.07187,0.17345,0.085526,29.718,-738.581809,-738.573728,-738.572784,-738.615055,9
141321,C#Cc1nsc(C#C)n1,-1.6043,93.4,-0.25629,-0.08033,0.17596,0.061245,29.041,-737.341595,-737.333693,-737.332749,-737.374554,9
141322,C#Cc1nc(CC)ns1,-0.952,93.49,-0.25773,-0.0688,0.18893,0.108673,31.784,-739.791887,-739.783101,-739.782157,-739.826352,9
141323,C=Cc1nsc(C#N)n1,-2.606,89.03,-0.26648,-0.09662,0.16986,0.075097,27.671,-754.680197,-754.672474,-754.67153,-754.713266,9
141324,C#Cc1nsc(C#N)n1,2.5568,86.15,-0.27934,-0.10524,0.1741,0.050829,26.963,-753.439022,-753.431485,-753.430541,-753.471796,9
141325,CCc1nsc(C#N)n1,2.7668,86.45,-0.28808,-0.09447,0.19361,0.098239,29.738,-755.890645,-755.882211,-755.881267,-755.924978,9
141326,CCc1nsc(NC)n1,3.0987,91.15,-0.2178,-0.00361,0.21419,0.144281,32.961,-758.288227,-758.278906,-758.277962,-758.32342,9
141327,CCC1=N[SH]=C([NH])N1C,-2.4087,90.12,-0.20827,0.0007,0.20897,0.144731,34.461,-758.276238,-758.266648,-758.265704,-758.311426,9
141328,CCc1nsc(O)c1C,-0.9227,89.5,-0.22734,-0.00785,0.21949,0.143045,35.693,-762.101294,-762.091224,-762.09028,-762.137389,9
141329,CCc1nsc(O)c1N,-1.0655,86.7,-0.20004,-0.00728,0.19276,0.132323,35.453,-778.145692,-778.135845,-778.1349,-778.180725,9
141330,CCc1nsc(OC)n1,-1.0287,86.04,-0.24299,-0.01732,0.22567,0.13264,32.848,-778.15953,-778.150198,-778.149253,-778.194716,9
141331,CCc1nsc(=O)n1C,4.0822,84.9,-0.2316,-0.0086,0.223,0.132854,33.239,-778.182332,-778.173039,-778.172095,-778.21703,9
141332,C=Cc1nsnc1C=C,-1.9926,95.93,-0.23703,-0.06404,0.17299,0.109645,30.322,-739.805218,-739.796975,-739.796031,-739.838806,9
141333,C#Cc1nsnc1C=C,-1.9258,92.54,-0.24435,-0.06769,0.17666,0.085456,29.661,-738.572872,-738.564812,-738.563868,-738.606203,9
141334,C#Cc1nsnc1C#C,1.8437,89.84,-0.25192,-0.07575,0.17617,0.061255,28.948,-737.337797,-737.329946,-737.329002,-737.370693,9
141335,C=Cc1nsnc1CC,2.1774,93.89,-0.24179,-0.05653,0.18526,0.133173,32.26,-741.015796,-741.007026,-741.006082,-741.049977,9
141336,C#Cc1nsnc1CC,-2.1364,90.68,-0.25069,-0.06372,0.18697,0.108641,31.711,-739.784907,-739.776178,-739.775234,-739.819231,9
141337,CCc1nsnc1CC,-2.466,91.55,-0.25037,-0.04411,0.20626,0.155984,34.427,-742.227968,-742.218356,-742.217412,-742.263753,9
141338,C=Cc1nsnc1C#N,-0.3659,87.1,-0.2663,-0.09335,0.17295,0.075028,27.58,-754.675575,-754.667852,-754.666908,-754.708733,9
141339,C#Cc1nsnc1C#N,-1.0331,83.32,-0.27806,-0.09776,0.1803,0.050889,26.843,-753.437889,-753.430399,-753.429455,-753.470626,9
141340,CCc1nsnc1C#N,-0.6898,84.06,-0.28301,-0.08735,0.19566,0.098249,29.634,-755.886481,-755.878082,-755.877138,-755.920838,9
141341,CCc1nsnc1CN,3.199,88.0,-0.24658,-0.04694,0.19964,0.145094,33.926,-758.265262,-758.255698,-758.254754,-758.301315,9
141342,C=Cc1nsnc1C=O,-0.7923,86.33,-0.25659,-0.08893,0.16766,0.085965,28.265,-775.753129,-775.74522,-775.744276,-775.786445,9
141343,CCc1nsnc1C=O,-2.6403,83.66,-0.26676,-0.09008,0.17668,0.108881,30.395,-776.956441,-776.947791,-776.946847,-776.990994,9
141344,CCc1nsnc1CO,-1.9619,84.45,-0.25624,-0.05473,0.20151,0.13217,33.166,-778.149121,-778.139634,-778.13869,-778.185246,9
141345,CCc1nsnc1NC,2.9505,89.55,-0.21755,-0.03502,0.18253,0.145326,33.75,-758.269959,-758.260607,-758.259663,-758.304801,9
141346,CCc1nsnc1OC,-1.2011,85.44,-0.23349,-0.03753,0.19596,0.132571,32.781,-778.151697,-778.142458,-778.141514,-778.186612,9
141347,CCC1=C([NH])N(C)[SH]=N1,-2.4621,92.33,-0.20121,-0.03673,0.16448,0.143669,34.773,-758.249133,-758.239161,-758.238217,-758.285551,9
141348,CCc1nsn(C)c1=O,-1.5576,87.48,-0.22342,-0.04907,0.17435,0.132038,33.54,-778.156839,-778.14733,-778.146386,-778.191927,9
141349,CCC1NS(=O)(=O)C1C,4.857,81.33,-0.26343,0.04824,0.31167,0.16631,36.71,-800.363527,-800.353635,-800.352691,-800.398536,9
141350,CCC1NS(=O)(=O)C1N,-2.9073,77.98,-0.25121,0.03843,0.28964,0.155359,34.412,-816.40961,-816.400619,-816.399675,-816.443318,9
141351,CCC1NS(=O)(=O)C1O,-3.6203,74.52,-0.27225,0.03577,0.30802,0.142729,35.208,-836.290139,-836.280597,-836.279653,-836.325195,9
141352,C=CC1=NS(=O)(=O)C=C1,-4.5856,81.52,-0.27609,-0.11019,0.1659,0.096745,29.891,-796.76313,-796.755079,-796.754135,-796.796417,9
141353,C=CC1C=CS(=O)(=O)N1,3.8823,77.9,-0.26741,-0.03433,0.23308,0.120264,31.863,-797.951727,-797.94324,-797.942296,-797.98588,9
141354,CC=C1C=CS(=O)(=O)N1,5.0958,86.65,-0.23108,-0.06031,0.17077,0.119843,32.773,-797.971781,-797.962987,-797.962043,-798.005618,9
141355,CCC1=NS(=O)(=O)C=C1,-5.0886,79.19,-0.28757,-0.09335,0.19422,0.12,31.957,-797.974761,-797.966093,-797.965148,-798.008821,9
141356,CCC1C=CS(=O)(=O)N1,-3.9639,79.87,-0.26768,-0.02929,0.23839,0.143824,33.774,-799.168417,-799.159415,-799.158471,-799.202961,9
141357,C=CC1=NS(=O)(=O)C=N1,3.6059,77.92,-0.28909,-0.12223,0.16686,0.0849,29.01,-812.815127,-812.807162,-812.806218,-812.848346,9
141358,CCC1=NS(=O)(=O)C=N1,-3.7261,75.43,-0.29741,-0.10886,0.18855,0.108107,31.119,-814.02701,-814.0184,-814.017456,-814.061065,9
141359,CC=C1NS(=O)(=O)CO1,-2.8081,76.78,-0.22694,0.01655,0.24349,0.11926,32.807,-835.092535,-835.083548,-835.082603,-835.126907,9
141360,C=CC1=NS(=O)(=O)N=C1,-6.3768,77.21,-0.29447,-0.12769,0.16678,0.085249,28.835,-812.82135,-812.813467,-812.812522,-812.854503,9
141361,CCC1=NS(=O)(=O)N=C1,-5.8622,74.68,-0.31505,-0.11131,0.20374,0.108236,30.994,-814.034534,-814.026028,-814.025083,-814.068304,9
141362,CCC1OC1S(C)(=O)=O,0.0404,79.24,-0.27747,0.03122,0.30869,0.151873,37.008,-820.219489,-820.209103,-820.208158,-820.256068,9
141363,CCC1OC1S(N)(=O)=O,-3.4253,75.03,-0.28291,0.03214,0.31505,0.140995,36.654,-836.270292,-836.260122,-836.259177,-836.306539,9
141364,C=CC1Oc2cscc21,-0.786,88.88,-0.21835,-0.01138,0.20697,0.10981,29.456,-743.575388,-743.567704,-743.56676,-743.608165,9
141365,C#CC1Oc2cscc21,-0.6864,86.46,-0.22214,-0.01582,0.20632,0.085764,28.794,-742.339679,-742.332186,-742.331242,-742.372153,9
141366,CCC1Oc2cscc21,1.1966,89.11,-0.21486,-0.0082,0.20666,0.133255,31.427,-744.791594,-744.78334,-744.782396,-744.824975,9
141367,C=CC1Oc2csnc21,-1.241,87.81,-0.23167,-0.03668,0.19499,0.097979,28.578,-759.622825,-759.615235,-759.614291,-759.655659,9
141368,C#CC1Oc2csnc21,-0.7633,82.76,-0.23738,-0.03961,0.19777,0.073917,27.781,-758.385466,-758.378123,-758.377179,-758.41786,9
141369,CCC1Oc2csnc21,-1.2377,85.83,-0.22984,-0.03162,0.19822,0.121478,30.442,-760.838612,-760.830475,-760.82953,-760.872057,9
141370,C=CC1Oc2nscc21,1.7254,84.35,-0.23722,-0.03125,0.20597,0.098346,28.207,-759.630743,-759.623258,-759.622314,-759.663404,9
141371,C#CC1Oc2nscc21,-1.9114,81.99,-0.24137,-0.03646,0.20491,0.074283,27.545,-758.394415,-758.387121,-758.386177,-758.426762,9
141372,CCC1Oc2nscc21,-3.0749,85.24,-0.23411,-0.02833,0.20578,0.121812,30.206,-760.847577,-760.839491,-760.838547,-760.880976,9
141373,C=CC1Oc2nsnc21,-2.38,80.59,-0.24973,-0.05806,0.19167,0.086388,27.39,-775.675861,-775.668479,-775.667534,-775.708472,9
141374,C#CC1Oc2nsnc21,-2.3272,78.43,-0.25399,-0.06357,0.19042,0.06231,26.709,-774.438842,-774.431659,-774.430714,-774.471124,9
141375,CCC1Oc2nsnc21,2.7735,80.67,-0.24646,-0.05543,0.19103,0.109846,29.368,-776.892551,-776.884606,-776.883662,-776.92576,9
141376,CCc1occ(C)c1Cl,0.0478,87.1,-0.21636,0.01342,0.22978,0.144547,33.888,-807.45539,-807.44588,-807.444936,-807.490765,9
141377,CCc1oc(C)cc1Cl,1.4477,88.53,-0.21132,0.01208,0.2234,0.144302,33.939,-807.458886,-807.449336,-807.448391,-807.494428,9
141378,CCc1occ(Cl)c1C,-1.6676,87.37,-0.21727,0.0125,0.22977,0.144462,33.92,-807.454128,-807.444603,-807.443659,-807.489593,9
141379,CCc1occ(Cl)c1Cl,1.8727,87.54,-0.23012,-0.0041,0.22602,0.107537,31.592,-1227.761233,-1227.752235,-1227.751291,-1227.796762,9
141380,CCc1occ(Cl)c1N,-1.2003,84.41,-0.19694,0.01512,0.21206,0.133465,33.808,-823.497977,-823.488529,-823.487585,-823.533429,9
141381,CCc1occ(Cl)c1O,-0.179,80.69,-0.20981,0.00897,0.21878,0.12109,32.679,-843.375555,-843.366418,-843.365473,-843.410447,9
141382,CCc1occ(N)c1Cl,-0.6005,83.79,-0.1983,0.01731,0.21561,0.133647,33.845,-823.49943,-823.490074,-823.48913,-823.534462,9
141383,CCc1occ(O)c1Cl,0.7934,79.66,-0.21193,0.01027,0.2222,0.121193,32.64,-843.376228,-843.367145,-843.3662,-843.411053,9
141384,C=CC1OCCS1(=O)=O,2.3262,77.36,-0.26527,-0.01056,0.25471,0.131407,32.61,-819.030336,-819.021588,-819.020644,-819.064353,9
141385,CC=C1OCCS1(=O)=O,0.8171,80.6,-0.23763,-0.00631,0.23132,0.131063,33.225,-819.040535,-819.031378,-819.030433,-819.075045,9
141386,CCC1(O)CCS1(=O)=O,3.5886,78.56,-0.25679,0.03714,0.29393,0.153351,36.777,-820.240683,-820.230824,-820.22988,-820.275509,9
141387,CCC1OC(C)S1(=O)=O,-0.0664,79.72,-0.28256,0.02747,0.31003,0.152719,36.229,-820.236473,-820.226325,-820.225381,-820.272284,9
141388,CCC1OCCS1(=O)=O,0.4009,78.29,-0.26505,0.04215,0.3072,0.154936,34.505,-820.246896,-820.2376,-820.236655,-820.281526,9
141389,CCc1oc(N)cc1Cl,-2.3563,85.3,-0.18821,0.02678,0.21499,0.133409,33.878,-823.505215,-823.49583,-823.494886,-823.540277,9
141390,CC=C1OC=NS1(=O)=O,4.6034,74.63,-0.26851,-0.05823,0.21028,0.096368,30.137,-833.9046,-833.896174,-833.89523,-833.938373,9
141391,CCC1(O)CNS1(=O)=O,-3.4089,73.85,-0.2717,0.028,0.2997,0.142447,35.652,-836.290854,-836.281346,-836.280402,-836.325254,9
141392,CCc1oc(O)cc1Cl,0.9555,80.33,-0.20151,0.02114,0.22265,0.120848,32.789,-843.382612,-843.373451,-843.372507,-843.417527,9
141393,CCc1oc(=O)sc1C,-3.6587,86.61,-0.22478,0.00181,0.22659,0.131477,33.882,-782.004722,-781.995264,-781.99432,-782.039734,9
141394,CCC1(O)CS(=O)(=O)C1,4.7014,77.98,-0.27767,0.03419,0.31186,0.152948,36.704,-820.239035,-820.229344,-820.2284,-820.273644,9
141395,CCc1onc(C)c1Cl,-0.5792,83.16,-0.24645,-0.01354,0.23291,0.132561,32.891,-823.482978,-823.473608,-823.472664,-823.518446,9
141396,CCc1onc(N)c1Cl,0.2716,79.8,-0.23591,-0.00483,0.23108,0.121959,32.657,-839.532665,-839.523575,-839.522631,-839.567594,9
141397,CCC1OS(=O)(=O)C1C,4.9279,77.09,-0.28765,0.02915,0.3168,0.153971,35.61,-820.251803,-820.242031,-820.241087,-820.287236,9
141398,CCC1OS(=O)(=O)C1N,-3.2584,74.02,-0.26591,0.02753,0.29344,0.14307,35.312,-836.29885,-836.289138,-836.288194,-836.334004,9
141399,C=CC1C=CS(=O)(=O)O1,-4.8255,74.73,-0.28297,-0.04147,0.2415,0.107785,30.772,-817.835926,-817.827562,-817.826618,-817.870197,9
141400,CC=C1C=CS(=O)(=O)O1,4.972,82.74,-0.24649,-0.06826,0.17823,0.107589,31.38,-817.856004,-817.847513,-817.846568,-817.889683,9
141401,CCC1C=CS(=O)(=O)O1,4.4482,75.53,-0.28055,-0.03845,0.2421,0.131306,32.655,-819.055149,-819.046331,-819.045387,-819.089416,9
141402,C=Cc1scc2c1CC2,-1.2885,104.47,-0.20849,-0.03801,0.17048,0.133637,31.253,-707.671109,-707.662948,-707.662004,-707.704284,9
141403,C#Cc1scc2c1CC2,1.4771,100.92,-0.21782,-0.03682,0.181,0.109652,30.583,-706.440127,-706.432223,-706.431279,-706.472791,9
141404,CCc1scc2c1CC2,0.4715,99.47,-0.21699,-0.00632,0.21067,0.156933,33.185,-708.878104,-708.869284,-708.86834,-708.912718,9
141405,C=Cc1scc2c1NC2,2.7685,102.21,-0.18248,-0.0207,0.16178,0.121457,29.693,-723.701383,-723.693562,-723.692618,-723.734201,9
141406,C#Cc1scc2c1NC2,2.7089,97.98,-0.18949,-0.01822,0.17127,0.097444,29.123,-722.471375,-722.463749,-722.462804,-722.503806,9
141407,CCc1scc2c1NC2,1.0414,96.02,-0.20045,-0.00284,0.19761,0.145739,32.579,-724.912292,-724.903613,-724.902669,-724.94675,9
141408,C=Cc1scc2c1OC2,-1.8252,95.43,-0.20394,-0.03324,0.1707,0.110059,29.637,-743.580663,-743.572788,-743.571844,-743.613625,9
141409,C#Cc1scc2c1OC2,2.1738,92.92,-0.21461,-0.03526,0.17935,0.086012,29.021,-742.349306,-742.341689,-742.340744,-742.381741,9
141410,CCc1scc2c1OC2,0.9633,91.37,-0.21054,-0.00757,0.20297,0.133314,31.608,-744.787911,-744.779394,-744.77845,-744.822138,9
141411,C=Cc1scc2c1CN2,1.4717,99.78,-0.18614,-0.03023,0.15591,0.121382,29.755,-723.699744,-723.691892,-723.690948,-723.732702,9
141412,C#Cc1scc2c1CN2,-2.2963,97.03,-0.19105,-0.02764,0.16341,0.097376,29.126,-722.46876,-722.461176,-722.460232,-722.50112,9
141413,CCc1scc2c1CN2,-0.4077,95.77,-0.19986,-0.00153,0.19833,0.145687,32.663,-724.912949,-724.90427,-724.903326,-724.947471,9
141414,C=Cc1scc2c1CO2,-1.0231,95.06,-0.21113,-0.04348,0.16765,0.109878,29.73,-743.580629,-743.572751,-743.571807,-743.613623,9
141415,C#Cc1scc2c1CO2,0.364,92.21,-0.21809,-0.0427,0.17539,0.085902,29.06,-742.349042,-742.341444,-742.3405,-742.381435,9
141416,CCc1scc2c1CO2,-1.2704,90.76,-0.2108,-0.0068,0.204,0.133195,31.698,-744.788425,-744.779883,-744.778939,-744.823101,9
141417,C#Cc1ccsc1C=C,0.1458,104.99,-0.21397,-0.05259,0.16138,0.10857,32.19,-706.473649,-706.465091,-706.464147,-706.507289,9
141418,C=Cc1ccsc1CC,-0.1478,104.04,-0.21145,-0.02113,0.19032,0.156011,34.764,-708.909384,-708.899985,-708.899041,-708.944635,9
141419,C#Cc1ccsc1CC,0.0492,99.4,-0.2197,-0.02324,0.19646,0.131884,34.148,-707.680962,-707.671754,-707.670809,-707.715896,9
141420,C=Cc1sccc1C#N,-3.5369,97.63,-0.23674,-0.07168,0.16506,0.098444,29.909,-722.578998,-722.570842,-722.569898,-722.612475,9
141421,C#Cc1sccc1C#N,-3.7908,93.99,-0.24538,-0.07305,0.17233,0.074426,29.164,-721.344881,-721.336979,-721.336035,-721.377863,9
141422,CCc1sccc1C#N,3.3577,92.77,-0.24789,-0.04383,0.20406,0.121802,31.835,-723.787285,-723.778486,-723.777542,-723.82213,9
141423,CCc1sccc1CN,1.1709,96.95,-0.21518,-0.0049,0.21028,0.168647,36.076,-726.158117,-726.148292,-726.147348,-726.193724,9
141424,C=Cc1sccc1C=O,-2.3857,97.5,-0.22818,-0.07631,0.15187,0.109126,30.629,-743.65187,-743.643514,-743.64257,-743.685568,9
141425,CCc1sccc1C=O,2.9965,93.01,-0.24267,-0.05348,0.18919,0.132469,32.6,-744.858932,-744.849931,-744.848987,-744.893681,9
141426,CCc1sccc1CO,-0.7655,92.96,-0.22377,-0.01275,0.21102,0.156232,35.174,-746.038773,-746.029239,-746.028295,-746.073805,9
141427,CCc1sccc1NC,-1.5679,98.49,-0.18265,0.00433,0.18698,0.167912,36.419,-726.156792,-726.146839,-726.145895,-726.192479,9
141428,CCc1sccc1OC,1.6769,94.28,-0.19934,-0.00192,0.19742,0.155467,35.126,-746.031741,-746.021991,-746.021047,-746.067894,9
141429,CCc1scc(C)c1Cl,0.1883,101.78,-0.22573,-0.01203,0.2137,0.141285,35.706,-1130.438615,-1130.428655,-1130.427711,-1130.474688,9
141430,CCc1sc(C)cc1Cl,-1.2242,103.22,-0.22059,-0.01421,0.20638,0.141208,35.756,-1130.43822,-1130.428124,-1130.42718,-1130.474783,9
141431,CCc1scc(C)c1C,0.2691,101.31,-0.21271,0.00434,0.21705,0.178192,37.896,-710.12364,-710.113244,-710.1123,-710.159541,9
141432,CCc1sc(C)cc1C,0.098,102.69,-0.20753,0.00259,0.21012,0.178023,37.986,-710.124025,-710.113374,-710.11243,-710.160754,9
141433,CCc1scc(C)c1N,-0.4543,98.26,-0.18923,0.00935,0.19858,0.167525,37.597,-726.171128,-726.160972,-726.160028,-726.206451,9
141434,CCc1sc(C)cc1N,0.1334,99.34,-0.18481,0.00726,0.19207,0.167298,37.734,-726.170897,-726.160517,-726.159572,-726.206993,9
141435,CCc1scc(C)c1O,0.8188,94.17,-0.20356,0.00378,0.20734,0.154719,36.703,-746.049725,-746.039582,-746.038638,-746.085877,9
141436,CCc1sc(C)cc1O,-0.7293,94.98,-0.19858,0.00123,0.19981,0.154705,36.703,-746.04897,-746.038764,-746.03782,-746.085298,9
141437,CCc1scc(Cl)c1C,-1.705,102.09,-0.22615,-0.01307,0.21308,0.141197,35.734,-1130.436818,-1130.42684,-1130.425896,-1130.472986,9
141438,CCc1scc(Cl)c1Cl,1.8123,102.57,-0.23819,-0.02798,0.21021,0.104248,33.44,-1550.746311,-1550.736855,-1550.735911,-1550.782397,9
141439,CCc1scc(Cl)c1N,-1.234,99.04,-0.20119,-0.00856,0.19263,0.130501,35.491,-1146.484408,-1146.474703,-1146.473759,-1146.519865,9
141440,CCc1scc(Cl)c1O,-0.1883,95.23,-0.21635,-0.01551,0.20084,0.11795,34.358,-1166.363149,-1166.353583,-1166.352638,-1166.399417,9
141441,CCc1scc(N)c1Cl,0.5694,98.67,-0.20095,-0.00703,0.19392,0.130528,35.619,-1146.485631,-1146.475886,-1146.474942,-1146.521189,9
141442,CCc1scc(N)c1C,0.6258,98.1,-0.1901,0.00943,0.19953,0.16749,37.705,-726.170646,-726.160464,-726.15952,-726.20605,9
141443,CCc1sc(C)nc1C,-0.7807,98.53,-0.22014,-0.01159,0.20855,0.166421,36.972,-726.185505,-726.175034,-726.17409,-726.222175,9
141444,CCc1scc(N)c1N,0.6467,94.97,-0.18947,0.01533,0.2048,0.157127,37.03,-742.218972,-742.209094,-742.20815,-742.25402,9
141445,CCc1sc(C)nc1N,0.6008,95.1,-0.1905,-0.00816,0.18234,0.155696,36.653,-742.235176,-742.224912,-742.223968,-742.271806,9
141446,CCc1scc(N)c1O,0.1786,90.84,-0.18883,0.0108,0.19963,0.143973,36.638,-762.096146,-762.086197,-762.085253,-762.131893,9
141447,CCc1sc(C)nc1O,-0.6988,91.08,-0.20498,-0.01642,0.18856,0.143384,35.418,-762.116439,-762.106418,-762.105474,-762.153184,9
141448,CCc1scc(O)c1Cl,1.0005,94.19,-0.21742,-0.01422,0.2032,0.118072,34.329,-1166.363621,-1166.354149,-1166.353205,-1166.399039,9
141449,CCc1scc(O)c1C,-0.6079,93.77,-0.20437,0.00486,0.20923,0.154967,36.659,-746.049199,-746.039188,-746.038244,-746.08465,9
141450,CCc1scc(O)c1N,-1.1315,90.44,-0.18833,0.01155,0.19988,0.144128,36.52,-762.096181,-762.086343,-762.085398,-762.131236,9
141451,CCc1scc(O)c1O,-0.4818,86.34,-0.20464,0.00559,0.21023,0.131555,35.462,-781.969737,-781.960093,-781.959149,-782.004728,9
141452,C#Cc1ncsc1C=C,0.0859,97.97,-0.22364,-0.06041,0.16323,0.097064,30.957,-722.523455,-722.515098,-722.514154,-722.557105,9
141453,C=Cc1ncsc1CC,-1.4427,100.2,-0.21758,-0.02843,0.18915,0.144592,33.538,-724.967296,-724.958144,-724.9572,-725.002248,9
141454,C#Cc1ncsc1CC,-0.631,95.33,-0.22914,-0.03527,0.19387,0.120338,32.938,-723.734243,-723.725236,-723.724292,-723.769089,9
141455,C=Cc1scnc1C#N,4.9509,92.84,-0.25101,-0.08255,0.16846,0.08676,28.809,-738.630068,-738.622097,-738.621153,-738.663382,9
141456,C#Cc1scnc1C#N,3.7008,89.26,-0.25917,-0.08471,0.17446,0.062724,28.051,-737.395117,-737.38739,-737.386446,-737.428009,9
141457,CCc1scnc1C#N,-4.4374,88.63,-0.26182,-0.05619,0.20563,0.110152,30.727,-739.838905,-739.8303,-739.829356,-739.873464,9
141458,CCc1scnc1CN,0.6261,92.7,-0.2316,-0.0192,0.2124,0.157343,34.776,-742.216624,-742.20706,-742.206116,-742.252088,9
141459,C=Cc1scnc1C=O,2.9738,92.57,-0.24374,-0.0846,0.15914,0.097599,29.517,-759.707534,-759.699382,-759.698438,-759.740983,9
141460,CCc1scnc1C=O,-4.6872,88.94,-0.25082,-0.05986,0.19096,0.120696,31.568,-760.908883,-760.899999,-760.899055,-760.943823,9
141461,CCc1scnc1CO,2.5081,88.97,-0.24017,-0.02819,0.21198,0.144548,33.941,-762.096965,-762.087514,-762.08657,-762.132755,9
141462,CCc1scnc1NC,1.1584,93.26,-0.19324,-0.01232,0.18092,0.156944,34.949,-742.215105,-742.205495,-742.204551,-742.250276,9
141463,CCc1scnc1OC,0.0504,90.45,-0.20764,-0.02063,0.18701,0.143963,33.96,-762.094663,-762.085008,-762.084064,-762.131022,9
141464,CCc1sc(N)cc1Cl,2.1898,100.44,-0.19638,-0.00125,0.19513,0.130191,35.802,-1146.482627,-1146.472677,-1146.471732,-1146.518772,9
141465,CCc1sc(N)cc1C,-0.925,99.83,-0.18277,0.01553,0.1983,0.166984,37.988,-726.168214,-726.1577,-726.156755,-726.204953,9
141466,CCc1sc(N)cc1N,-0.8949,96.35,-0.17043,0.02153,0.19196,0.156427,37.685,-742.215011,-742.204843,-742.203899,-742.250433,9
141467,CCc1sc(N)cc1O,-0.2957,92.03,-0.17961,0.01595,0.19556,0.143799,36.669,-762.093527,-762.083532,-762.082588,-762.12917,9
141468,CCc1sc(N)nc1C,0.084,95.62,-0.19686,0.00568,0.20254,0.155921,36.774,-742.236884,-742.226813,-742.225869,-742.272426,9
141469,CCc1sc(N)nc1N,-0.5768,92.12,-0.17608,0.01187,0.18795,0.145325,36.434,-758.286372,-758.276558,-758.275613,-758.321444,9
141470,CCc1sc(N)nc1O,1.9526,87.92,-0.18683,0.00447,0.1913,0.132932,35.295,-778.167794,-778.158204,-778.15726,-778.202701,9
141471,CCC1=C(C)NC([NH])=[SH]1,-2.675,96.93,-0.18557,0.01352,0.19909,0.155798,36.614,-742.226097,-742.216074,-742.215129,-742.261632,9
141472,CCC1=C(N)NC([NH])=[SH]1,3.0104,93.21,-0.17842,0.01245,0.19087,0.145151,36.145,-758.271899,-758.262148,-758.261204,-758.306923,9
141473,CCC1=C(O)NC([NH])=[SH]1,-3.4231,88.59,-0.18257,0.00702,0.18959,0.132346,35.363,-778.150048,-778.140352,-778.139408,-778.185241,9
141474,CCc1sc(O)cc1Cl,-0.9946,95.24,-0.20957,-0.00939,0.20018,0.117384,34.835,-1166.357776,-1166.347795,-1166.346851,-1166.394567,9
141475,CCc1sc(O)cc1C,0.5351,94.67,-0.19538,0.00723,0.20261,0.154202,37.082,-746.044201,-746.03366,-746.032716,-746.081388,9
141476,CCc1sc(O)cc1N,0.5554,91.17,-0.18014,0.00769,0.18783,0.143666,36.768,-762.091271,-762.081102,-762.080157,-762.127119,9
141477,CCc1sc(O)cc1O,1.2443,86.9,-0.19156,0.00338,0.19494,0.131044,35.716,-781.969191,-781.959206,-781.958262,-782.005263,9
141478,CCC1=[SH]C(=O)N[C]1C,3.3377,90.99,-0.20571,0.01099,0.2167,0.144006,35.244,-762.132857,-762.123119,-762.122174,-762.168172,9
141479,CCC1=[SH]C(=O)N[C]1N,3.7324,87.31,-0.19456,0.01425,0.20881,0.133236,34.876,-778.178371,-778.168849,-778.167905,-778.213271,9
141480,CCC1=[SH]C(=O)N[C]1C,3.3377,90.99,-0.20571,0.01099,0.2167,0.144006,35.244,-762.132857,-762.123119,-762.122174,-762.168172,9
141481,CCC1=[SH]C(=O)N[C]1N,3.7322,87.31,-0.19455,0.01424,0.20879,0.133235,34.876,-778.178372,-778.168849,-778.167905,-778.213272,9
141482,CCC1=[SH]C(=O)O[C]1C,4.4768,86.44,-0.22448,0.00155,0.22603,0.131419,33.884,-782.004394,-781.994925,-781.993981,-782.039521,9
141483,CCC1=[SH]C(=O)[SH]=C1C,4.2547,101.46,-0.22311,-0.02146,0.20165,0.128068,36.026,-1104.971189,-1104.961029,-1104.960084,-1105.007643,9
141484,C=Cc1snc2c1CC2,1.1007,98.04,-0.23531,-0.05519,0.18012,0.122124,30.068,-723.721585,-723.713609,-723.712664,-723.754686,9
141485,C#Cc1snc2c1CC2,-0.0109,96.17,-0.24553,-0.05759,0.18794,0.098051,29.432,-722.490394,-722.482686,-722.481742,-722.522947,9
141486,CCc1snc2c1CC2,1.158,94.61,-0.24034,-0.02565,0.21469,0.145424,32.038,-724.930027,-724.921404,-724.92046,-724.964424,9
141487,C=Cc1snc2c1NC2,0.1114,95.73,-0.19619,-0.0399,0.15629,0.109707,28.671,-739.748559,-739.740839,-739.739895,-739.78151,9
141488,C#Cc1snc2c1NC2,1.249,93.81,-0.20417,-0.04061,0.16356,0.085725,28.061,-738.51883,-738.511393,-738.510449,-738.551145,9
141489,CCc1snc2c1NC2,0.8869,91.2,-0.21577,-0.02295,0.19282,0.134062,31.485,-740.961793,-740.953275,-740.952331,-740.996413,9
141490,C=Cc1snc2c1OC2,0.3835,90.59,-0.22439,-0.05504,0.16935,0.09828,28.631,-759.626813,-759.619088,-759.618143,-759.659722,9
141491,C#Cc1snc2c1OC2,0.4845,88.56,-0.23468,-0.05864,0.17604,0.074247,27.976,-758.394805,-758.387365,-758.386421,-758.427141,9
141492,CCc1snc2c1OC2,0.5615,86.94,-0.22744,-0.03013,0.19731,0.121567,30.604,-760.835008,-760.826628,-760.825684,-760.869441,9
141493,C=Cc1snc2c1CN2,-0.4177,93.96,-0.20553,-0.0469,0.15863,0.109984,28.463,-739.756746,-739.749086,-739.748142,-739.789676,9
141494,C#Cc1snc2c1CN2,-0.8939,92.04,-0.21085,-0.04542,0.16543,0.086016,27.787,-738.525466,-738.51811,-738.517166,-738.557712,9
141495,CCc1snc2c1CN2,0.9387,91.04,-0.2169,-0.01854,0.19836,0.134237,31.525,-740.969075,-740.960575,-740.959631,-741.003483,9
141496,C=Cc1snc2c1CO2,3.1791,89.15,-0.23584,-0.06201,0.17383,0.0985,28.456,-759.635929,-759.628243,-759.627299,-759.668868,9
141497,C#Cc1snc2c1CO2,2.0242,87.01,-0.24129,-0.06256,0.17873,0.074541,27.745,-758.403795,-758.396415,-758.395471,-758.436077,9
141498,CCc1snc2c1CO2,3.1871,85.76,-0.23251,-0.02548,0.20703,0.12185,30.382,-760.845091,-760.836747,-760.835803,-760.880275,9
141499,C#Cc1cnsc1C=C,-2.1997,97.58,-0.23476,-0.0672,0.16756,0.097203,30.862,-722.522206,-722.513876,-722.512932,-722.555713,9
141500,C=Cc1cnsc1CC,-0.5185,98.86,-0.22734,-0.03442,0.19292,0.144504,33.531,-724.961209,-724.95197,-724.951026,-724.996401,9
141501,C#Cc1cnsc1CC,2.2609,94.45,-0.23735,-0.03978,0.19757,0.120427,32.871,-723.73257,-723.723566,-723.722622,-723.767215,9
141502,C=Cc1sncc1C#N,-2.9902,92.2,-0.2627,-0.08877,0.17393,0.086804,28.74,-738.627675,-738.619655,-738.618711,-738.66123,9
141503,C#Cc1sncc1C#N,-1.4114,89.0,-0.27166,-0.09114,0.18052,0.06287,27.91,-737.393204,-737.385496,-737.384552,-737.426112,9
141504,CCc1sncc1C#N,-0.8593,87.89,-0.2726,-0.06058,0.21202,0.1102,30.645,-739.837291,-739.828641,-739.827697,-739.872171,9
141505,CCc1sncc1CN,3.0901,92.26,-0.24394,-0.02413,0.21981,0.157241,34.735,-742.21176,-742.20216,-742.201216,-742.247356,9
141506,C=Cc1sncc1C=O,-0.1378,91.22,-0.25373,-0.08693,0.1668,0.098008,29.131,-759.699604,-759.691612,-759.690668,-759.732766,9
141507,CCc1sncc1C=O,3.231,88.0,-0.25882,-0.06566,0.19316,0.120897,31.424,-760.909006,-760.900161,-760.899216,-760.943667,9
141508,CCc1sncc1CO,1.5642,88.13,-0.25086,-0.03203,0.21883,0.144655,33.973,-762.090641,-762.081175,-762.080231,-762.12607,9
141509,CCc1sncc1NC,3.3555,92.68,-0.20376,-0.01762,0.18614,0.156771,34.919,-742.205703,-742.196039,-742.195095,-742.24111,9
141510,CCc1sncc1OC,1.6915,89.53,-0.21943,-0.02276,0.19667,0.144099,33.817,-762.082962,-762.073464,-762.07252,-762.118504,9
141511,CCc1snc(C)c1Cl,1.338,97.32,-0.24496,-0.0311,0.21386,0.12961,34.578,-1146.492489,-1146.482698,-1146.481754,-1146.528469,9
141512,CCc1snc(C)c1C,1.3615,96.74,-0.23506,-0.0145,0.22056,0.166611,36.751,-726.179481,-726.169252,-726.168308,-726.215284,9
141513,CCc1snc(C)c1N,1.2452,93.93,-0.20339,-0.01041,0.19298,0.155814,36.521,-742.226182,-742.216154,-742.21521,-742.261544,9
141514,CCc1snc(C)c1O,2.5347,89.92,-0.219,-0.01616,0.20284,0.143046,35.601,-762.103525,-762.093524,-762.09258,-762.139755,9
141515,CCc1snc(N)c1Cl,-0.1763,94.11,-0.2103,-0.0183,0.192,0.118277,33.133,-1162.545873,-1162.536631,-1162.535687,-1162.581135,9
141516,CCc1snc(N)c1C,0.8963,93.61,-0.20745,-0.00618,0.20127,0.156206,36.361,-742.232947,-742.223028,-742.222083,-742.268191,9
141517,CCc1snc(N)c1N,-0.9946,90.73,-0.19688,-0.00167,0.19521,0.14573,35.753,-758.280043,-758.2704,-758.269455,-758.314978,9
141518,CCc1snc(N)c1O,1.8246,86.74,-0.19974,-0.00522,0.19452,0.132578,35.404,-778.156343,-778.146647,-778.145703,-778.191694,9
141519,CCC1=[SH]NC(=O)[C]1C,3.3145,90.51,-0.21207,-0.02371,0.18836,0.143026,35.55,-762.113173,-762.102988,-762.102043,-762.150129,9
141520,CCC1=[SH]NC(=O)[C]1N,2.5642,87.42,-0.1938,-0.01944,0.17436,0.132806,35.052,-778.162326,-778.152662,-778.151718,-778.197653,9
141521,C#Cc1nnsc1C=C,-0.4848,96.07,-0.24469,-0.08479,0.1599,0.084511,30.351,-738.54963,-738.541316,-738.540371,-738.58317,9
141522,C=Cc1nnsc1CC,-1.6425,96.05,-0.23486,-0.05176,0.1831,0.132017,32.977,-740.991909,-740.98272,-740.981775,-741.02739,9
141523,C#Cc1nnsc1CC,1.2751,91.61,-0.24802,-0.06037,0.18765,0.107868,32.289,-739.758704,-739.749716,-739.748772,-739.794096,9
141524,C=Cc1snnc1C#N,-0.6231,87.07,-0.27411,-0.10161,0.1725,0.074326,28.154,-754.649362,-754.64143,-754.640486,-754.68289,9
141525,C#Cc1snnc1C#N,-0.8394,85.51,-0.28383,-0.10827,0.17556,0.050171,27.423,-753.415472,-753.407807,-753.406863,-753.448339,9
141526,CCc1snnc1C#N,3.3855,85.08,-0.28326,-0.08143,0.20183,0.097517,30.2,-755.86109,-755.85247,-755.851525,-755.896128,9
141527,CCc1snnc1CN,-0.6481,88.99,-0.24471,-0.04812,0.19659,0.144355,34.461,-758.238723,-758.228934,-758.22799,-758.275386,9
141528,C=Cc1snnc1C=O,1.1233,86.53,-0.26058,-0.09206,0.16852,0.084825,29.09,-775.71954,-775.711341,-775.710396,-775.753124,9
141529,CCc1snnc1C=O,5.0083,85.19,-0.25978,-0.0769,0.18288,0.108049,31.122,-776.931885,-776.922971,-776.922027,-776.966902,9
141530,CCc1snnc1CO,0.079,85.14,-0.25694,-0.05501,0.20193,0.131586,31.751,-778.117866,-778.10908,-778.108136,-778.152392,9
141531,CCc1snnc1NC,-3.5483,89.34,-0.21319,-0.04281,0.17038,0.144535,34.201,-758.240035,-758.23048,-758.229536,-758.27528,9
141532,CCc1snnc1OC,-0.5706,86.37,-0.22988,-0.0491,0.18078,0.131687,33.205,-778.118268,-778.108757,-778.107813,-778.154152,9
141533,CC=Cc1ccc(C)s1,-0.0988,112.17,-0.19699,-0.02823,0.16876,0.154968,35.429,-708.917785,-708.907875,-708.906931,-708.953853,9
141534,C=C(C)c1ccc(C)s1,-0.6349,105.77,-0.20377,-0.02864,0.17513,0.15508,35.515,-708.915569,-708.905935,-708.904991,-708.950868,9
141535,Cc1ccc(C(C)C)s1,0.0757,101.78,-0.21209,-0.00056,0.21153,0.178424,37.485,-710.120551,-710.110333,-710.109389,-710.15659,9
141536,CC#Cc1ccc(C)s1,-0.1033,110.08,-0.20373,-0.02598,0.17775,0.131575,34.316,-707.694027,-707.68416,-707.683216,-707.731198,9
141537,CCCc1ccc(C)s1,0.0458,102.67,-0.21182,-0.00134,0.21048,0.178852,36.838,-710.120229,-710.110016,-710.109072,-710.156738,9
141538,CC=Cc1cc(C)cs1,-0.0268,110.2,-0.19963,-0.02913,0.1705,0.154723,33.52,-708.916765,-708.907654,-708.90671,-708.951759,9
141539,Cc1csc(C(C)C)c1,0.0458,100.92,-0.21646,0.00205,0.21851,0.178343,37.528,-710.119765,-710.109517,-710.108573,-710.157095,9
141540,CC#Cc1cc(C)cs1,-0.0331,108.58,-0.20763,-0.02538,0.18225,0.131482,34.378,-707.693715,-707.683876,-707.682932,-707.730984,9
141541,CCCc1cc(C)cs1,0.0807,100.81,-0.21649,0.00068,0.21717,0.178846,36.831,-710.118855,-710.108744,-710.1078,-710.155438,9
141542,CC=Cc1cc(Cl)c[nH]1,2.5585,100.5,-0.1941,-0.01414,0.17996,0.133903,32.831,-786.378438,-786.369409,-786.368465,-786.413251,9
141543,C=C(C)c1cc(Cl)c[nH]1,-2.2547,95.24,-0.20224,-0.0194,0.18284,0.133916,32.996,-786.378083,-786.36917,-786.368226,-786.41361,9
141544,CC(C)c1cc(Cl)c[nH]1,3.005,91.11,-0.20443,0.0367,0.24113,0.157167,32.933,-787.57969,-787.571119,-787.570175,-787.61324,9
141545,CC#Cc1cc(Cl)c[nH]1,-3.015,98.05,-0.20157,-0.00407,0.1975,0.110513,31.665,-785.153746,-785.1447,-785.143755,-785.190104,9
141546,CCCc1cc(Cl)c[nH]1,3.0662,90.98,-0.20526,0.03146,0.23672,0.157752,34.217,-787.579736,-787.570375,-787.56943,-787.615491,9
141547,CC=Cc1cc(Cl)co1,1.895,96.35,-0.20785,-0.03167,0.17618,0.121078,29.518,-806.24465,-806.236525,-806.235581,-806.278445,9
141548,C=C(C)c1cc(Cl)co1,-1.4014,91.14,-0.21358,-0.03217,0.18141,0.121317,31.548,-806.243945,-806.235339,-806.234394,-806.27859,9
141549,CC(C)c1cc(Cl)co1,-1.8766,87.24,-0.22228,0.00906,0.23134,0.144767,33.503,-807.448971,-807.439797,-807.438853,-807.483864,9
141550,CC#Cc1cc(Cl)co1,2.1582,94.32,-0.21594,-0.02433,0.19161,0.097855,30.246,-805.017931,-805.009174,-805.00823,-805.05371,9
141551,CCCc1cc(Cl)co1,1.9425,87.99,-0.22197,0.00842,0.23039,0.145216,32.814,-807.448393,-807.439276,-807.438332,-807.483736,9
141552,CC=Cc1cc(Cl)cs1,2.0502,110.94,-0.21453,-0.04387,0.17066,0.118076,33.241,-1129.23062,-1129.221391,-1129.220447,-1129.265986,9
141553,C=C(C)c1cc(Cl)cs1,-1.675,105.1,-0.22151,-0.04338,0.17813,0.118077,33.351,-1129.226897,-1129.217849,-1129.216905,-1129.262154,9
141554,CC(C)c1cc(Cl)cs1,-1.9362,101.75,-0.22979,-0.01627,0.21352,0.141499,35.285,-1130.431819,-1130.422159,-1130.421215,-1130.468372,9
141555,CC#Cc1cc(Cl)cs1,-2.1484,109.63,-0.22065,-0.04136,0.17929,0.094562,32.153,-1128.004705,-1127.995435,-1127.994491,-1128.041946,9
141556,CCCc1cc(Cl)cs1,1.9851,102.82,-0.2293,-0.01783,0.21147,0.141928,34.661,-1130.432105,-1130.422487,-1130.421542,-1130.468529,9
141557,CC=Cc1ccc(N)s1,-1.326,110.41,-0.17674,-0.01819,0.15855,0.143981,35.448,-724.962248,-724.952491,-724.951546,-724.997966,9
141558,C=C(C)c1ccc(N)s1,-1.7081,103.98,-0.18241,-0.02074,0.16167,0.144239,35.55,-724.962622,-724.953211,-724.952266,-724.997135,9
141559,CC(C)c1ccc(N)s1,-0.9077,98.86,-0.18561,0.01176,0.19737,0.167426,37.478,-726.164543,-726.154475,-726.153531,-726.200095,9
141560,CC#Cc1ccc(N)s1,-2.0832,108.46,-0.17356,-0.00702,0.16654,0.119498,31.488,-723.73817,-723.729542,-723.728598,-723.772164,9
141561,CCCc1ccc(N)s1,1.0777,99.8,-0.18559,0.01114,0.19673,0.167865,36.821,-726.164227,-726.154176,-726.153231,-726.200229,9
141562,CC=Cc1cc(C)ns1,-2.416,104.34,-0.22688,-0.04518,0.1817,0.143364,34.307,-724.97252,-724.962877,-724.961933,-725.008247,9
141563,C=C(C)c1cc(C)ns1,1.3552,99.12,-0.23387,-0.0469,0.18697,0.143331,34.445,-724.970209,-724.960753,-724.959809,-725.005749,9
141564,Cc1cc(C(C)C)sn1,1.9526,96.32,-0.24382,-0.02021,0.22361,0.166598,34.386,-726.174766,-726.165461,-726.164517,-726.210192,9
141565,CC#Cc1cc(C)ns1,-2.1145,103.48,-0.23366,-0.04394,0.18972,0.119837,33.238,-723.748139,-723.738492,-723.737548,-723.785143,9
141566,CCCc1cc(C)ns1,-1.6505,96.25,-0.24305,-0.01952,0.22353,0.167339,35.645,-726.174855,-726.164987,-726.164043,-726.210965,9
141567,CC=Cc1ccc(O)s1,0.1679,103.84,-0.18754,-0.02353,0.16401,0.131229,34.482,-744.837775,-744.828008,-744.827064,-744.874209,9
141568,C=C(C)c1ccc(O)s1,0.1364,97.85,-0.19449,-0.02689,0.1676,0.131601,34.503,-744.838024,-744.828688,-744.827743,-744.872713,9
141569,CC(C)c1ccc(O)s1,0.5853,93.7,-0.1983,0.00621,0.20451,0.15481,36.488,-746.03958,-746.029537,-746.028593,-746.075693,9
141570,CC#Cc1ccc(O)s1,-0.4281,101.82,-0.19398,-0.01994,0.17404,0.108018,33.308,-743.61443,-743.604853,-743.603909,-743.650874,9
141571,CCCc1ccc(O)s1,-0.6445,94.61,-0.19863,0.00619,0.20482,0.155075,35.912,-746.040172,-746.030094,-746.029149,-746.076714,9
141572,CC=Cc1cc(C)sn1,-0.1007,103.97,-0.2216,-0.0325,0.1891,0.143523,34.275,-724.97207,-724.962458,-724.961514,-725.007609,9
141573,C=C(C)c1cc(C)sn1,-1.1537,99.37,-0.22748,-0.03546,0.19202,0.143536,34.403,-724.970687,-724.961229,-724.960285,-725.006107,9
141574,Cc1cc(C(C)C)ns1,1.1173,96.79,-0.24342,-0.02275,0.22067,0.166714,36.385,-726.175361,-726.16521,-726.164266,-726.212667,9
141575,CC#Cc1cc(C)sn1,-0.1609,102.38,-0.22822,-0.0361,0.19212,0.119843,31.2,-723.743297,-723.734518,-723.733574,-723.778056,9
141576,CCCc1cc(C)sn1,-0.6585,96.49,-0.24316,-0.02066,0.2225,0.167214,35.687,-726.17453,-726.164531,-726.163587,-726.211396,9
141577,CC=Cc1cc(N)cs1,0.4161,107.23,-0.18745,-0.02628,0.16117,0.144198,35.369,-724.964224,-724.954628,-724.953684,-724.999488,9
141578,C=C(C)c1cc(N)cs1,-1.1072,101.05,-0.18972,-0.02941,0.16031,0.144439,35.393,-724.962907,-724.953594,-724.95265,-724.997676,9
141579,CC(C)c1cc(N)cs1,-0.4184,97.57,-0.19113,0.00661,0.19774,0.167713,37.367,-726.166077,-726.156127,-726.155183,-726.201744,9
141580,CC#Cc1cc(N)cs1,1.0309,105.33,-0.18164,-0.01893,0.16271,0.119705,33.408,-723.738311,-723.728932,-723.727988,-723.774259,9
141581,CCCc1cc(N)cs1,-0.8755,97.44,-0.19082,0.00446,0.19528,0.168238,36.648,-726.165921,-726.156117,-726.155173,-726.20149,9
141582,CC=Cc1cc(N)ns1,1.3967,101.06,-0.19959,-0.03805,0.16154,0.131972,32.931,-741.024455,-741.015392,-741.014447,-741.059312,9
141583,C=C(C)c1cc(N)ns1,-0.8117,95.62,-0.2096,-0.0443,0.1653,0.133075,34.068,-741.023618,-741.014566,-741.013622,-741.058654,9
141584,CC(C)c1cc(N)ns1,0.9568,92.9,-0.19978,-0.00416,0.19562,0.155428,34.964,-742.227437,-742.217981,-742.217037,-742.262854,9
141585,CC#Cc1cc(N)ns1,-0.939,99.93,-0.2028,-0.03483,0.16797,0.108518,31.838,-739.799987,-739.790955,-739.790011,-739.83587,9
141586,CCCc1cc(N)ns1,-0.912,94.06,-0.20933,-0.01023,0.1991,0.156833,35.389,-742.228115,-742.218481,-742.217537,-742.263842,9
141587,C=CCC1=CC([NH])=[SH]N1,3.7091,96.74,-0.20317,-0.02344,0.17973,0.132857,33.316,-740.986114,-740.977139,-740.976194,-741.020896,9
141588,CC=CC1=CC([NH])=[SH]N1,3.4271,103.92,-0.20247,-0.04669,0.15578,0.132391,33.862,-740.995225,-740.986023,-740.985079,-741.029899,9
141589,C=C(C)C1=CC([NH])=[SH]N1,-3.0911,98.91,-0.206,-0.04527,0.16073,0.132383,33.983,-740.992145,-740.983079,-740.982134,-741.026584,9
141590,CC(C)C1=CC([NH])=[SH]N1,3.9523,96.84,-0.18961,-0.01777,0.17184,0.154748,34.987,-742.197847,-742.188367,-742.187422,-742.232919,9
141591,CC#CC1=CC([NH])=[SH]N1,-4.1318,103.61,-0.19286,-0.03867,0.15419,0.10777,29.799,-739.766951,-739.758782,-739.757838,-739.800669,9
141592,CCCC1=CC([NH])=[SH]N1,-3.1866,97.4,-0.2029,-0.02098,0.18192,0.156258,35.307,-742.198126,-742.188592,-742.187648,-742.233795,9
141593,CC=Cc1cc(O)cs1,0.4888,102.34,-0.1984,-0.03057,0.16783,0.131743,34.2,-744.841978,-744.832662,-744.831718,-744.877021,9
141594,C=C(C)c1cc(O)cs1,-0.7826,96.42,-0.20455,-0.03127,0.17328,0.131831,34.284,-744.839506,-744.83044,-744.829496,-744.873947,9
141595,CC(C)c1cc(O)cs1,0.4538,93.05,-0.20679,0.00119,0.20798,0.155206,36.227,-746.044105,-746.034402,-746.033458,-746.07988,9
141596,CC#Cc1cc(O)cs1,-0.304,100.45,-0.20379,-0.02783,0.17596,0.108273,33.102,-743.61743,-743.608124,-743.60718,-743.65409,9
141597,CCCc1cc(O)cs1,0.4133,92.82,-0.20642,-0.00105,0.20537,0.155785,35.488,-746.043753,-746.03423,-746.033285,-746.079135,9
141598,CC=CC1=[SH]NC(=O)[CH]1,-3.6598,97.02,-0.21591,-0.0563,0.15961,0.1196,31.204,-760.902497,-760.893794,-760.892849,-760.93778,9
141599,C=C(C)C1=[SH]NC(=O)[CH]1,-3.6707,91.81,-0.21861,-0.05554,0.16307,0.120006,33.176,-760.899357,-760.890251,-760.889307,-760.934112,9
141600,CC(C)C1=[SH]NC(=O)[CH]1,3.857,89.96,-0.21592,-0.02547,0.19045,0.143139,33.238,-762.106568,-762.097555,-762.096611,-762.141611,9
141601,CC#CC1=[SH]NC(=O)[CH]1,-4.2115,96.03,-0.21982,-0.05464,0.16518,0.096105,28.137,-759.676884,-759.669159,-759.668215,-759.710206,9
141602,CCCC1=[SH]NC(=O)[CH]1,3.2959,89.6,-0.21723,-0.02844,0.18879,0.143929,34.387,-762.105028,-762.09545,-762.094506,-762.141127,9
141603,CC=Cc1cc(O)sn1,-0.4968,96.14,-0.22318,-0.02984,0.19334,0.120263,33.044,-760.893405,-760.884299,-760.883355,-760.927921,9
141604,C=C(C)c1cc(O)sn1,-1.3548,90.98,-0.22367,-0.03513,0.18854,0.120338,33.051,-760.8898,-760.8809,-760.879956,-760.924224,9
141605,CC(C)c1cc(O)sn1,-0.8744,89.36,-0.23543,-0.01061,0.22482,0.143444,35.217,-762.096925,-762.087333,-762.086389,-762.132172,9
141606,CC#Cc1cc(O)sn1,-0.5797,94.51,-0.22925,-0.03166,0.19759,0.096603,31.957,-759.664148,-759.654972,-759.654027,-759.70029,9
141607,CCCc1cc(O)sn1,-0.8733,90.05,-0.23514,-0.01067,0.22447,0.143864,34.53,-762.096581,-762.087012,-762.086068,-762.132485,9
141608,C=CCc1cc(=O)s[nH]1,4.1692,90.94,-0.21967,-0.02876,0.19091,0.120344,32.848,-760.889769,-760.880679,-760.879735,-760.925022,9
141609,CC=Cc1cc(=O)s[nH]1,-5.4815,98.74,-0.21901,-0.05597,0.16304,0.120234,33.176,-760.901181,-760.892018,-760.891074,-760.935857,9
141610,C=C(C)c1cc(=O)s[nH]1,5.2449,93.52,-0.22206,-0.05615,0.16591,0.120252,33.274,-760.897626,-760.888621,-760.887676,-760.932114,9
141611,CC(C)c1cc(=O)s[nH]1,-5.0041,91.14,-0.21879,-0.02742,0.19137,0.143549,35.326,-762.104899,-762.095284,-762.094339,-762.140318,9
141612,CC#Cc1cc(=O)s[nH]1,-6.0751,97.73,-0.21678,-0.05123,0.16555,0.095895,30.671,-759.674298,-759.665388,-759.664444,-759.711653,9
141613,CCCc1cc(=O)s[nH]1,5.2269,92.2,-0.21888,-0.02812,0.19076,0.14387,34.746,-762.105047,-762.095393,-762.094449,-762.140992,9
141614,C=CCC1CCS1(=O)=O,-0.5554,84.19,-0.25912,0.01206,0.27118,0.154305,34.81,-783.099618,-783.090123,-783.089179,-783.135002,9
141615,CC=CC1CCS1(=O)=O,-1.7054,87.66,-0.24735,-0.01068,0.23667,0.153949,35.387,-783.104492,-783.094761,-783.093817,-783.139944,9
141616,C=C(C)C1CCS1(=O)=O,1.5977,86.47,-0.2517,-0.01048,0.24122,0.153983,35.483,-783.10493,-783.095383,-783.094439,-783.139865,9
141617,CC(C)C1CCS1(=O)=O,-2.7206,85.47,-0.27459,0.04923,0.32382,0.177644,37.262,-784.311712,-784.301736,-784.300792,-784.346937,9
141618,CC#CC1CCS1(=O)=O,1.6728,87.2,-0.25232,0.00468,0.257,0.130154,34.444,-781.879138,-781.86926,-781.868315,-781.916329,9
141619,CCCC1CCS1(=O)=O,0.4186,85.87,-0.27557,0.05012,0.32569,0.177667,36.794,-784.314651,-784.304533,-784.303588,-784.350877,9
141620,CC=Cc1ccsc1C,0.856,107.72,-0.20307,-0.01579,0.18728,0.155079,35.414,-708.916197,-708.906334,-708.90539,-708.952225,9
141621,C=C(C)c1ccsc1C,0.6159,100.89,-0.21436,-0.01427,0.20009,0.155354,35.379,-708.911708,-708.902309,-708.901365,-708.946357,9
141622,Cc1sccc1C(C)C,0.9233,99.59,-0.21581,-0.00277,0.21304,0.178653,37.454,-710.114933,-710.104863,-710.103919,-710.150192,9
141623,CC#Cc1ccsc1C,1.0218,104.83,-0.20984,-0.01651,0.19333,0.131546,34.338,-707.693272,-707.683393,-707.682449,-707.730685,9
141624,CCCc1ccsc1C,-0.9851,100.71,-0.21606,-0.00119,0.21487,0.178707,36.863,-710.118265,-710.108022,-710.107078,-710.155287,9
141625,CC=Cc1ccsc1N,0.2839,105.4,-0.17337,0.00396,0.17733,0.142675,32.757,-724.960016,-724.951217,-724.950273,-724.99401,9
141626,C=C(C)c1ccsc1N,-0.0895,97.81,-0.19298,-0.00576,0.18722,0.144117,35.527,-724.956132,-724.946627,-724.945682,-724.990893,9
141627,CC(C)c1ccsc1N,-1.1255,97.16,-0.18876,0.00973,0.19849,0.16729,37.523,-726.162259,-726.152149,-726.151204,-726.198386,9
141628,CC#Cc1ccsc1N,1.1241,101.83,-0.18657,-0.00243,0.18414,0.120801,34.253,-723.740202,-723.73066,-723.729716,-723.775962,9
141629,CCCc1ccsc1N,-0.5798,96.7,-0.18757,0.00874,0.19631,0.167987,36.713,-726.162143,-726.152254,-726.15131,-726.197705,9
141630,CC=Cc1ccsc1O,-0.6105,98.94,-0.19208,-0.01119,0.18089,0.131449,34.462,-744.83655,-744.826945,-744.826001,-744.871936,9
141631,C=C(C)c1ccsc1O,-1.08,94.61,-0.19663,-0.01132,0.18531,0.131936,34.293,-744.833082,-744.823881,-744.822937,-744.868272,9
141632,CC(C)c1ccsc1O,-0.4337,92.88,-0.20139,0.00626,0.20765,0.154512,34.664,-746.039641,-746.030351,-746.029407,-746.07434,9
141633,CC#Cc1ccsc1O,0.4864,97.53,-0.19738,-0.00653,0.19085,0.107915,31.4,-743.611899,-743.603197,-743.602253,-743.646122,9
141634,CCCc1ccsc1O,-0.3173,93.6,-0.20503,0.00204,0.20707,0.155172,35.881,-746.039559,-746.029642,-746.028698,-746.075638,9
141635,CC=CC1CN1C(N)=S,-1.8713,100.22,-0.20518,-0.01594,0.18924,0.155629,36.522,-742.177444,-742.167255,-742.166311,-742.213761,9
141636,C=C(C)C1CN1C(N)=S,-0.8014,97.53,-0.20783,-0.01828,0.18955,0.155536,36.663,-742.178226,-742.168139,-742.167195,-742.214446,9
141637,CC(C)C1CN1C(N)=S,4.6748,99.34,-0.20335,-0.01401,0.18934,0.178879,38.701,-743.389083,-743.37849,-743.377545,-743.425581,9
141638,CC#CC1CN1C(N)=S,1.1232,99.04,-0.20807,-0.01966,0.18841,0.132012,35.489,-740.950815,-740.940571,-740.939627,-740.988393,9
141639,CCCC1CN1C(N)=S,-0.2698,98.59,-0.20476,-0.01493,0.18983,0.179442,37.992,-743.388035,-743.377481,-743.376537,-743.425035,9
141640,CC=Cc1cnc(C)s1,1.0015,106.13,-0.21206,-0.0394,0.17266,0.143519,34.333,-724.97806,-724.968415,-724.96747,-725.013495,9
141641,C=C(C)c1cnc(C)s1,-0.4552,100.35,-0.21898,-0.03694,0.18204,0.143397,34.494,-724.97375,-724.964186,-724.963241,-725.009319,9
141642,Cc1ncc(C(C)C)s1,-0.8705,97.36,-0.22878,-0.01542,0.21336,0.167022,36.372,-726.178633,-726.168599,-726.167655,-726.214544,9
141643,CC#Cc1cnc(C)s1,-1.063,105.04,-0.21795,-0.03762,0.18033,0.119881,33.293,-723.75211,-723.742323,-723.741379,-723.790451,9
141644,CCCc1cnc(C)s1,0.8379,97.19,-0.22906,-0.01671,0.21235,0.167425,35.681,-726.178819,-726.16884,-726.167896,-726.215192,9
141645,CC=Cc1cnc(N)s1,0.9897,104.22,-0.18608,-0.01954,0.16654,0.132077,33.014,-741.030022,-741.02098,-741.020036,-741.064349,9
141646,C=C(C)c1cnc(N)s1,-0.8023,97.93,-0.19747,-0.0231,0.17437,0.132879,34.352,-741.025497,-741.016315,-741.01537,-741.059906,9
141647,CC(C)c1cnc(N)s1,-0.083,94.42,-0.20208,0.00197,0.20405,0.156516,36.175,-742.229835,-742.220174,-742.21923,-742.264712,9
141648,CC#Cc1cnc(N)s1,-0.925,102.63,-0.19077,-0.01572,0.17505,0.108479,29.97,-739.804255,-739.796014,-739.795069,-739.837913,9
141649,CCCc1cnc(N)s1,0.1425,95.38,-0.20175,0.0022,0.20395,0.156758,35.6,-742.230493,-742.220778,-742.219833,-742.265992,9
141650,CC=CC1=[SH]C(=O)N[CH]1,3.6069,95.93,-0.20528,-0.02745,0.17783,0.120895,32.767,-760.921606,-760.912567,-760.911623,-760.956192,9
141651,C=C(C)C1=[SH]C(=O)N[CH]1,-2.6694,91.65,-0.20974,-0.02685,0.18289,0.120902,32.868,-760.920165,-760.911314,-760.91037,-760.954338,9
141652,CC(C)C1=[SH]C(=O)N[CH]1,-2.8456,89.84,-0.21086,0.00787,0.21873,0.14422,34.898,-762.12661,-762.117158,-762.116214,-762.161497,9
141653,CC#CC1=[SH]C(=O)N[CH]1,-3.1651,95.84,-0.20876,-0.02445,0.18431,0.097397,31.671,-759.698169,-759.689092,-759.688148,-759.734355,9
141654,CCCC1=[SH]C(=O)N[CH]1,2.9534,89.57,-0.21168,0.00588,0.21756,0.144815,34.123,-762.125847,-762.116526,-762.115581,-762.161067,9
141655,C=CC=C1CNC(=S)N1,3.7719,115.82,-0.20478,-0.03982,0.16496,0.134626,32.88,-741.026696,-741.01758,-741.016636,-741.061739,9
141656,C=CCC1CNC(=S)N1,-4.45,97.72,-0.20103,0.00071,0.20174,0.158738,33.801,-742.214419,-742.205202,-742.204258,-742.249756,9
141657,CC=CC1CNC(=S)N1,-4.3358,96.87,-0.20001,0.00444,0.20445,0.158458,34.213,-742.219726,-742.210377,-742.209432,-742.254857,9
141658,C=C(C)C1CNC(=S)N1,4.89,97.6,-0.20183,-0.00902,0.19281,0.158395,34.414,-742.21991,-742.210631,-742.209686,-742.254833,9
141659,CC(C)=C1CNC(=S)N1,5.0394,105.47,-0.20355,-0.01066,0.19289,0.156459,36.094,-742.235506,-742.225079,-742.224135,-742.274616,9
141660,CC(C)C1CNC(=S)N1,-5.6978,98.56,-0.19924,0.00484,0.20408,0.181701,36.369,-743.430001,-743.420249,-743.419305,-743.465151,9
141661,CC#CC1CNC(=S)N1,-4.931,96.65,-0.20086,-0.00093,0.19993,0.134836,33.179,-740.992132,-740.982653,-740.981709,-741.02886,9
141662,CCC=C1CNC(=S)N1,4.896,105.55,-0.20706,-0.01409,0.19297,0.157684,34.94,-742.230741,-742.220914,-742.21997,-742.267184,9
141663,CCCC1CNC(=S)N1,-4.4721,96.91,-0.19915,0.00698,0.20613,0.182228,35.752,-743.427456,-743.417729,-743.416785,-743.463082,9
141664,CC=Cc1c[nH]cc1Cl,0.5697,95.29,-0.1995,-0.00188,0.19762,0.133995,32.856,-786.374897,-786.365834,-786.36489,-786.410091,9
141665,C=C(C)c1c[nH]cc1Cl,-0.0591,90.92,-0.20716,0.0021,0.20926,0.134436,32.761,-786.371437,-786.362747,-786.361803,-786.406129,9
141666,CC(C)c1c[nH]cc1Cl,-0.0298,89.08,-0.21039,0.03534,0.24573,0.157512,34.89,-787.57796,-787.568637,-787.567693,-787.612686,9
141667,CC#Cc1c[nH]cc1Cl,-1.3961,92.66,-0.20643,0.0127,0.21913,0.110595,31.725,-785.150678,-785.141657,-785.140713,-785.186781,9
141668,CCCc1c[nH]cc1Cl,-0.4201,89.08,-0.21097,0.03413,0.2451,0.157883,34.258,-787.577735,-787.568427,-787.567483,-787.613016,9
141669,C=CCC1=CNC([NH])=[SH]1,2.0831,95.38,-0.19176,0.00506,0.19682,0.132937,33.695,-741.003413,-740.99421,-740.993266,-741.038748,9
141670,CC=CC1=CNC([NH])=[SH]1,2.5695,103.09,-0.18692,-0.0212,0.16572,0.132761,34.081,-741.014985,-741.005679,-741.004734,-741.049776,9
141671,C=C(C)C1=CNC([NH])=[SH]1,1.8632,98.48,-0.19048,-0.0211,0.16938,0.132749,34.201,-741.013654,-741.00453,-741.003586,-741.048055,9
141672,CC(C)C1=CNC([NH])=[SH]1,-2.7332,95.69,-0.18944,0.01203,0.20147,0.156236,36.168,-742.218903,-742.209247,-742.208303,-742.253853,9
141673,CC#CC1=CNC([NH])=[SH]1,2.338,102.91,-0.19071,-0.01668,0.17403,0.109288,32.97,-739.792071,-739.782723,-739.781779,-739.828593,9
141674,CCCC1=CNC([NH])=[SH]1,-2.3249,96.6,-0.18925,0.01219,0.20144,0.156486,35.598,-742.21915,-742.209438,-742.208494,-742.254761,9
141675,C=CCC1=[SH]C(=O)N[CH]1,-2.7485,89.31,-0.21347,-0.00152,0.21195,0.121146,32.316,-760.910392,-760.901488,-760.900544,-760.945464,9
141676,CC=CC1=[SH]C(=O)N[CH]1,-3.6069,95.93,-0.20528,-0.02745,0.17783,0.120895,32.767,-760.921606,-760.912567,-760.911623,-760.956192,9
141677,C=C(C)C1=[SH]C(=O)N[CH]1,-2.6693,91.65,-0.20974,-0.02685,0.18289,0.120902,32.868,-760.920165,-760.911314,-760.91037,-760.954338,9
141678,CC(C)C1=[SH]C(=O)N[CH]1,-3.5415,89.68,-0.2112,0.00718,0.21838,0.144426,34.804,-762.125898,-762.116533,-762.115589,-762.160605,9
141679,CC#CC1=[SH]C(=O)N[CH]1,-3.1657,95.85,-0.20876,-0.02446,0.1843,0.097395,31.671,-759.698171,-759.689093,-759.688149,-759.734376,9
141680,CCCC1=[SH]C(=O)N[CH]1,-2.8246,90.66,-0.2109,0.00688,0.21778,0.144693,34.223,-762.126188,-762.116773,-762.115829,-762.161539,9
141681,C=CCC1=CN[SH]=C1[NH],0.9322,94.82,-0.20721,-0.02309,0.18412,0.132932,33.261,-740.982245,-740.973255,-740.972311,-741.01701,9
141682,CC=CC1=CN[SH]=C1[NH],-2.4146,101.63,-0.18365,-0.02391,0.15974,0.131859,32.565,-740.992621,-740.983768,-740.982824,-741.026727,9
141683,C=C(C)C1=CN[SH]=C1[NH],-1.3524,96.12,-0.20434,-0.02863,0.17571,0.132552,33.915,-740.989395,-740.980392,-740.979447,-741.023539,9
141684,CC(C)C1=CN[SH]=C1[NH],2.1379,95.27,-0.19067,-0.02024,0.17043,0.155244,34.685,-742.194228,-742.184978,-742.184033,-742.228469,9
141685,CC#CC1=CN[SH]=C1[NH],-0.7978,99.6,-0.19954,-0.02915,0.17039,0.108893,32.849,-739.766001,-739.756717,-739.755773,-739.801883,9
141686,CCCC1=CN[SH]=C1[NH],1.2794,95.95,-0.20442,-0.02075,0.18367,0.156468,35.174,-742.196977,-742.187461,-742.186516,-742.232122,9
141687,C=CCc1c[nH]sc1=O,1.3859,89.85,-0.221,-0.03248,0.18852,0.120665,32.586,-760.886091,-760.877085,-760.876141,-760.921099,9
141688,CC=Cc1c[nH]sc1=O,-0.5137,96.66,-0.20768,-0.04005,0.16763,0.120338,33.074,-760.897704,-760.888508,-760.887564,-760.932536,9
141689,C=C(C)c1c[nH]sc1=O,-0.6998,91.67,-0.21565,-0.03781,0.17784,0.120435,33.165,-760.895349,-760.886402,-760.885458,-760.929458,9
141690,CC(C)c1c[nH]sc1=O,-0.4597,90.36,-0.21981,-0.03002,0.18979,0.143959,34.988,-762.101839,-762.092434,-762.09149,-762.136376,9
141691,CC#Cc1c[nH]sc1=O,0.2034,95.14,-0.21056,-0.03707,0.17349,0.096694,32.214,-759.671758,-759.662453,-759.661508,-759.707736,9
141692,CCCc1c[nH]sc1=O,0.6827,91.17,-0.21978,-0.03051,0.18927,0.144237,34.463,-762.101832,-762.092326,-762.091382,-762.137112,9
141693,C=CCC1CNS1(=O)=O,-0.1179,79.77,-0.26173,0.00865,0.27038,0.143102,34.082,-799.145473,-799.136063,-799.135119,-799.18101,9
141694,CC=CC1CNS1(=O)=O,2.3791,84.97,-0.25487,-0.00934,0.24553,0.142772,34.614,-799.153454,-799.143858,-799.142914,-799.188879,9
141695,C=C(C)C1CNS1(=O)=O,1.9444,80.86,-0.25671,-0.00819,0.24852,0.142976,34.545,-799.150197,-799.140871,-799.139927,-799.185049,9
141696,CC(C)C1CNS1(=O)=O,-3.1505,80.98,-0.26472,0.04433,0.30905,0.16647,36.475,-800.359028,-800.349219,-800.348275,-800.39397,9
141697,CC#CC1CNS1(=O)=O,2.2196,82.31,-0.2567,0.00197,0.25867,0.119103,33.592,-797.924458,-797.914773,-797.913829,-797.961053,9
141698,CCCC1CNS1(=O)=O,0.4751,80.84,-0.26356,0.046,0.30956,0.166808,35.9,-800.358756,-800.348934,-800.34799,-800.394415,9
141699,CC=Cc1cnsc1C,2.145,102.63,-0.21779,-0.02944,0.18835,0.143585,34.172,-724.968466,-724.958794,-724.95785,-725.004363,9
141700,C=C(C)c1cnsc1C,-2.1059,96.29,-0.23094,-0.03132,0.19962,0.143817,34.162,-724.96299,-724.953695,-724.952751,-724.997829,9
141701,Cc1sncc1C(C)C,2.713,94.84,-0.24257,-0.02291,0.21966,0.167149,36.183,-726.168555,-726.158651,-726.157707,-726.203904,9
141702,CC#Cc1cnsc1C,-2.6844,100.02,-0.22558,-0.03378,0.1918,0.119931,33.129,-723.745425,-723.735657,-723.734713,-723.783412,9
141703,CCCc1cnsc1C,-2.0699,95.02,-0.24238,-0.02317,0.21921,0.167378,35.503,-726.170279,-726.160332,-726.159388,-726.206766,9
141704,CC=Cc1cnsc1O,0.6791,95.22,-0.21129,-0.01913,0.19216,0.120334,32.979,-760.890356,-760.881141,-760.880197,-760.925182,9
141705,C=C(C)c1cnsc1O,-0.645,89.7,-0.22136,-0.02288,0.19848,0.120412,33.02,-760.886406,-760.877448,-760.876504,-760.920761,9
141706,CC(C)c1cnsc1O,0.7995,88.35,-0.23084,-0.01356,0.21728,0.143648,35.067,-762.092884,-762.083255,-762.08231,-762.12814,9
141707,CC#Cc1cnsc1O,1.2204,92.81,-0.21743,-0.02328,0.19415,0.096859,31.833,-759.664883,-759.655712,-759.654768,-759.700822,9
141708,CCCc1cnsc1O,-1.206,87.85,-0.23102,-0.0141,0.21692,0.14414,34.338,-762.092387,-762.082851,-762.081907,-762.128014,9
141709,CC=Cc1cocc1Cl,-1.0588,89.87,-0.21695,-0.02128,0.19567,0.121412,29.385,-806.23973,-806.231807,-806.230863,-806.273104,9
141710,C=C(C)c1cocc1Cl,-0.9409,85.97,-0.22473,-0.01638,0.20835,0.121925,31.281,-806.236894,-806.228473,-806.227529,-806.271375,9
141711,CC(C)c1cocc1Cl,1.0515,84.58,-0.22838,0.0088,0.23718,0.145085,33.353,-807.443985,-807.434957,-807.434013,-807.478514,9
141712,CC#Cc1cocc1Cl,-0.8921,87.56,-0.2243,-0.01092,0.21338,0.098057,30.255,-805.014979,-805.006247,-805.005303,-805.050784,9
141713,CCCc1cocc1Cl,0.6396,84.35,-0.2279,0.00577,0.23367,0.14549,32.692,-807.442314,-807.433311,-807.432366,-807.477476,9
141714,C=CCC1=[SH]C(=O)O[CH]1,3.9526,84.55,-0.23451,-0.01148,0.22303,0.108664,30.868,-780.780264,-780.771694,-780.770749,-780.814906,9
141715,CC=CC1=[SH]C(=O)O[CH]1,4.8748,89.66,-0.226,-0.03539,0.19061,0.108292,31.424,-780.789535,-780.780763,-780.779819,-780.823959,9
141716,C=C(C)C1=[SH]C(=O)O[CH]1,4.1857,85.99,-0.23057,-0.0353,0.19527,0.108273,31.539,-780.78796,-780.779343,-780.778398,-780.82204,9
141717,CC(C)C1=[SH]C(=O)O[CH]1,-4.7044,84.83,-0.23248,-0.00261,0.22987,0.131859,33.427,-781.994778,-781.985679,-781.984735,-782.029331,9
141718,CC#CC1=[SH]C(=O)O[CH]1,4.8429,89.83,-0.2285,-0.03477,0.19373,0.084685,30.393,-779.565357,-779.55651,-779.555565,-779.601733,9
141719,CCCC1=[SH]C(=O)O[CH]1,-4.1538,85.24,-0.23179,-0.00398,0.22781,0.132293,32.746,-781.992756,-781.983698,-781.982754,-782.02792,9
141720,C=CCC1COS1(=O)=O,2.1873,75.79,-0.2729,0.00117,0.27407,0.131062,32.777,-819.032093,-819.022955,-819.022011,-819.067319,9
141721,CC=CC1COS1(=O)=O,-4.4679,80.83,-0.26822,-0.02077,0.24745,0.130629,33.387,-819.04006,-819.030693,-819.029749,-819.075312,9
141722,C=C(C)C1COS1(=O)=O,4.0268,77.79,-0.27037,-0.02452,0.24585,0.130803,33.394,-819.037109,-819.027934,-819.02699,-819.071941,9
141723,CC(C)C1COS1(=O)=O,4.602,77.3,-0.29207,0.02418,0.31625,0.154124,35.364,-820.248187,-820.238515,-820.237571,-820.28322,9
141724,CC#CC1COS1(=O)=O,4.201,78.27,-0.27168,-0.01101,0.26067,0.106844,32.409,-817.810504,-817.800985,-817.80004,-817.847413,9
141725,CCCC1COS1(=O)=O,-4.3134,77.02,-0.29184,0.0223,0.31414,0.154729,34.706,-820.240485,-820.230847,-820.229903,-820.275994,9
141726,CC=Cc1cscc1Cl,-0.181,107.24,-0.21884,-0.02743,0.19141,0.118309,33.112,-1129.225512,-1129.216336,-1129.215391,-1129.261141,9
141727,C=C(C)c1cscc1Cl,-0.0041,101.71,-0.22823,-0.0289,0.19933,0.118388,33.151,-1129.221796,-1129.212892,-1129.211948,-1129.256676,9
141728,CC(C)c1cscc1Cl,-0.0801,100.47,-0.23618,-0.01765,0.21853,0.141713,35.262,-1130.429235,-1130.419748,-1130.418804,-1130.464182,9
141729,CC#Cc1cscc1Cl,-0.5779,105.14,-0.22557,-0.03065,0.19492,0.094581,32.108,-1128.002597,-1127.993361,-1127.992417,-1128.039691,9
141730,CCCc1cscc1Cl,0.2558,101.13,-0.23594,-0.01749,0.21845,0.142027,34.603,-1130.431662,-1130.42215,-1130.421206,-1130.467474,9
141731,CC=Cc1cscc1C,0.8788,105.98,-0.20838,-0.0203,0.18808,0.155235,35.322,-708.915297,-708.905686,-708.904742,-708.950396,9
141732,C=C(C)c1cscc1C,0.4698,101.87,-0.21633,-0.01872,0.19761,0.155815,35.12,-708.910871,-708.9017,-708.900756,-708.945472,9
141733,Cc1cscc1C(C)C,1.0804,99.99,-0.2235,0.00046,0.22396,0.178837,37.347,-710.115759,-710.105804,-710.10486,-710.151264,9
141734,CC#Cc1cscc1C,1.1564,104.61,-0.21368,-0.01655,0.19713,0.131548,34.348,-707.693314,-707.683531,-707.682587,-707.730955,9
141735,CCCc1cscc1C,1.0683,100.61,-0.22259,0.00048,0.22307,0.178924,36.82,-710.118751,-710.108738,-710.107794,-710.154523,9
141736,CC=Cc1cscc1N,-0.9779,102.94,-0.19728,-0.01787,0.17941,0.144571,35.072,-724.962579,-724.953208,-724.952264,-724.997164,9
141737,C=C(C)c1cscc1N,0.7413,98.94,-0.19701,-0.01735,0.17966,0.145081,34.847,-724.960496,-724.951512,-724.950568,-724.994357,9
141738,CC(C)c1cscc1N,-1.2227,96.66,-0.19519,0.0064,0.20159,0.167878,37.234,-726.16517,-726.155418,-726.154474,-726.199749,9
141739,CC#Cc1cscc1N,1.6565,102.14,-0.19575,-0.01507,0.18068,0.120961,34.173,-723.741278,-723.731835,-723.730891,-723.776833,9
141740,CCCc1cscc1N,-1.0904,97.56,-0.19527,0.00591,0.20118,0.168234,36.598,-726.165972,-726.15622,-726.155276,-726.201146,9
141741,CC=Cc1cscc1O,0.0321,100.17,-0.20541,-0.01538,0.19003,0.132185,34.008,-744.841245,-744.832135,-744.831191,-744.875485,9
141742,C=C(C)c1cscc1O,-0.6702,95.44,-0.21157,-0.01917,0.1924,0.13246,33.907,-744.838058,-744.829226,-744.828281,-744.872156,9
141743,CC(C)c1cscc1O,-0.0401,92.77,-0.21238,0.00044,0.21282,0.155495,36.155,-746.04424,-746.034737,-746.033793,-746.078499,9
141744,CC#Cc1cscc1O,-0.0449,97.92,-0.21139,-0.01781,0.19358,0.108392,33.028,-743.615647,-743.606385,-743.605441,-743.651631,9
141745,CCCc1cscc1O,0.0786,92.4,-0.21191,0.00041,0.21232,0.155909,35.428,-746.04408,-746.034609,-746.033664,-746.079137,9
141746,CC=Cc1csc(C)c1,0.265,108.29,-0.20268,-0.02315,0.17953,0.15491,35.463,-708.91633,-708.906404,-708.90546,-708.953609,9
141747,C=C(C)c1csc(C)c1,-0.1162,102.84,-0.21051,-0.01889,0.19162,0.155058,35.547,-708.913958,-708.904344,-708.9034,-708.949275,9
141748,Cc1cc(C(C)C)cs1,0.5146,101.29,-0.21693,-0.00095,0.21598,0.178365,37.559,-710.12013,-710.109916,-710.108972,-710.155998,9
141749,CC#Cc1csc(C)c1,0.4074,106.66,-0.20969,-0.01738,0.19231,0.131515,32.404,-707.692709,-707.683769,-707.682825,-707.72733,9
141750,CCCc1csc(C)c1,0.4798,101.11,-0.21607,-0.00319,0.21288,0.178961,36.775,-710.118485,-710.108407,-710.107463,-710.154707,9
141751,CC=Cc1csc(C)n1,0.2396,104.67,-0.20872,-0.02298,0.18574,0.143498,34.375,-724.979683,-724.970096,-724.969152,-725.015171,9
141752,C=C(C)c1csc(C)n1,0.7641,98.97,-0.21696,-0.0299,0.18706,0.143198,34.617,-724.975564,-724.966003,-724.965058,-725.011331,9
141753,Cc1nc(C(C)C)cs1,-0.1465,97.03,-0.22744,-0.01743,0.21001,0.16659,34.538,-726.180006,-726.170781,-726.169837,-726.214517,9
141754,CC#Cc1csc(C)n1,-0.018,102.5,-0.21686,-0.02811,0.18875,0.119692,33.398,-723.750054,-723.740304,-723.73936,-723.787663,9
141755,CCCc1csc(C)n1,0.2654,98.1,-0.22821,-0.01539,0.21282,0.167079,35.893,-726.18163,-726.17156,-726.170616,-726.218261,9
141756,CC=Cc1csc(N)c1,0.0337,105.75,-0.18804,-0.00961,0.17843,0.144143,35.486,-724.962445,-724.952854,-724.95191,-724.997327,9
141757,C=C(C)c1csc(N)c1,-0.6642,99.6,-0.1901,-0.01123,0.17887,0.14406,35.603,-724.958274,-724.948817,-724.947873,-724.992993,9
141758,CC(C)c1csc(N)c1,-1.2191,97.85,-0.17662,0.01887,0.19549,0.166163,34.827,-726.161694,-726.152642,-726.151698,-726.195338,9
141759,CC#Cc1csc(N)c1,0.9407,103.34,-0.1814,-0.00284,0.17856,0.119304,33.721,-723.73556,-723.725951,-723.725006,-723.772396,9
141760,CCCc1csc(N)c1,-0.231,98.87,-0.18897,0.01239,0.20136,0.167757,36.962,-726.164273,-726.154242,-726.153297,-726.200179,9
141761,CC=Cc1csc(N)n1,-1.3214,101.81,-0.18956,-0.00944,0.18012,0.132033,33.134,-741.031177,-741.022208,-741.021264,-741.065332,9
141762,C=C(C)c1csc(N)n1,1.8213,96.89,-0.19532,-0.01289,0.18243,0.13204,33.252,-741.029211,-741.0204,-741.019456,-741.063016,9
141763,CC(C)c1csc(N)n1,1.4514,94.26,-0.19655,0.01124,0.20779,0.155205,35.334,-742.23364,-742.224162,-742.223218,-742.268317,9
141764,CC#Cc1csc(N)n1,-0.6835,99.41,-0.20091,-0.01603,0.18488,0.109193,33.246,-739.801612,-739.792259,-739.791314,-739.837837,9
141765,CCCc1csc(N)n1,1.0277,95.06,-0.20344,0.00341,0.20685,0.15657,35.764,-742.233193,-742.223519,-742.222575,-742.268576,9
141766,C=CCC1=C[SH]=C([NH])N1,2.7434,94.7,-0.19127,-0.00034,0.19093,0.132822,33.751,-741.005138,-740.995966,-740.995022,-741.040394,9
141767,CC=CC1=C[SH]=C([NH])N1,-3.3954,101.94,-0.18684,-0.02876,0.15808,0.132549,34.202,-741.016188,-741.006894,-741.005949,-741.05094,9
141768,C=C(C)C1=C[SH]=C([NH])N1,-2.7056,97.37,-0.19023,-0.0273,0.16293,0.132618,34.291,-741.013777,-741.00467,-741.003726,-741.048209,9
141769,CC(C)C1=C[SH]=C([NH])N1,-3.2565,94.82,-0.18907,0.01434,0.20341,0.156111,36.225,-742.220925,-742.211304,-742.21036,-742.255776,9
141770,CC#CC1=C[SH]=C([NH])N1,3.3589,101.36,-0.19158,-0.02179,0.16979,0.10899,33.146,-739.791263,-739.781882,-739.780937,-739.828204,9
141771,CCCC1=C[SH]=C([NH])N1,2.954,94.76,-0.18965,0.01423,0.20388,0.156511,35.546,-742.220788,-742.211203,-742.210259,-742.256228,9
141772,CC=Cc1csc(O)c1,0.2637,100.87,-0.19899,-0.01419,0.1848,0.131347,34.558,-744.83824,-744.828621,-744.827677,-744.873643,9
141773,C=C(C)c1csc(O)c1,0.6264,94.68,-0.20269,-0.01583,0.18686,0.131239,34.676,-744.834076,-744.824567,-744.823623,-744.869503,9
141774,CC(C)c1csc(O)c1,-0.1834,93.46,-0.2033,0.0078,0.2111,0.154603,36.686,-746.040542,-746.0305,-746.029555,-746.076223,9
141775,CC#Cc1csc(O)c1,0.1,98.55,-0.20338,-0.01428,0.1891,0.107637,33.54,-743.612471,-743.602688,-743.601744,-743.650131,9
141776,CCCc1csc(O)c1,-0.169,93.06,-0.20373,0.0072,0.21093,0.155142,35.916,-746.039822,-746.02989,-746.028946,-746.075981,9
141777,CC=Cc1csc(=O)[nH]1,5.0115,96.25,-0.20464,-0.03433,0.17031,0.120776,32.793,-760.923167,-760.914159,-760.913215,-760.957713,9
141778,C=C(C)c1csc(=O)[nH]1,-4.3449,93.3,-0.2119,-0.03873,0.17317,0.120906,32.945,-760.924041,-760.915192,-760.914247,-760.958692,9
141779,CC(C)c1csc(=O)[nH]1,-4.8827,89.31,-0.2101,0.00887,0.21897,0.144334,34.816,-762.127763,-762.118434,-762.11749,-762.162381,9
141780,CC#Cc1csc(=O)[nH]1,-5.027,95.74,-0.20991,-0.02804,0.18187,0.097256,29.708,-759.698374,-759.690228,-759.689284,-759.732054,9
141781,CCCc1csc(=O)[nH]1,-4.5305,89.32,-0.21056,0.00734,0.2179,0.144743,34.13,-762.127587,-762.118298,-762.117354,-762.162787,9
141782,C=CCc1csc(=O)[nH]1,-4.2286,89.37,-0.21181,-0.01033,0.20148,0.121306,32.152,-760.91445,-760.905712,-760.904768,-760.949004,9
141783,CC=Cc1csc(=O)[nH]1,-5.0115,96.25,-0.20464,-0.03433,0.17031,0.120776,32.793,-760.923167,-760.914159,-760.913215,-760.957713,9
141784,C=C(C)c1csc(=O)[nH]1,4.3801,91.76,-0.20897,-0.03317,0.1758,0.120842,32.881,-760.92066,-760.911841,-760.910897,-760.954894,9
141785,CC(C)c1csc(=O)[nH]1,4.7241,89.53,-0.20978,0.00878,0.21856,0.144194,34.921,-762.128126,-762.1187,-762.117756,-762.162931,9
141786,CC#Cc1csc(=O)[nH]1,-5.027,95.75,-0.20991,-0.02805,0.18186,0.097292,31.696,-759.698337,-759.689285,-759.688341,-759.7344,9
141787,CCCc1csc(=O)[nH]1,-4.6899,90.41,-0.20982,0.00839,0.21821,0.144653,34.215,-762.127911,-762.118538,-762.117594,-762.163217,9
141788,C=CCc1csc(=O)o1,-3.0746,85.07,-0.23216,-0.00955,0.22261,0.108485,30.941,-780.783211,-780.774646,-780.773702,-780.817849,9
141789,CC=Cc1csc(=O)o1,-3.1549,94.37,-0.21858,-0.039,0.17958,0.108408,31.315,-780.797623,-780.788988,-780.788044,-780.831688,9
141790,C=C(C)c1csc(=O)o1,3.5123,89.15,-0.22542,-0.04275,0.18267,0.108396,31.462,-780.79534,-780.78683,-780.785886,-780.829103,9
141791,CC(C)c1csc(=O)o1,-3.8997,85.34,-0.22975,-0.00025,0.2295,0.131709,33.463,-781.999391,-781.990329,-781.989385,-782.033763,9
141792,CC#Cc1csc(=O)o1,4.0897,92.04,-0.22519,-0.03744,0.18775,0.084571,30.323,-779.565936,-779.557133,-779.556189,-779.602424,9
141793,CCCc1csc(=O)o1,-2.7144,85.69,-0.2298,-0.0025,0.2273,0.13221,32.755,-781.997392,-781.988386,-781.987442,-782.032355,9
141794,C=CCC1=[SH]C(=O)[SH]=C1,-3.5783,100.27,-0.22976,-0.02422,0.20554,0.105101,33.094,-1103.751652,-1103.742415,-1103.741471,-1103.787583,9
141795,CC=CC1=[SH]C(=O)[SH]=C1,4.4355,106.76,-0.22085,-0.04166,0.17919,0.104805,33.59,-1103.762508,-1103.753111,-1103.752167,-1103.797944,9
141796,C=C(C)C1=[SH]C(=O)[SH]=C1,3.6328,102.28,-0.22591,-0.03972,0.18619,0.104775,33.704,-1103.760373,-1103.751139,-1103.750195,-1103.795434,9
141797,CC(C)C1=[SH]C(=O)[SH]=C1,-4.2293,100.48,-0.22764,-0.02121,0.20643,0.128312,35.608,-1104.967067,-1104.957344,-1104.9564,-1105.002724,9
141798,CC#CC1=[SH]C(=O)[SH]=C1,-4.2695,107.5,-0.22367,-0.04171,0.18196,0.081222,32.541,-1102.538204,-1102.528726,-1102.527782,-1102.575779,9
141799,CCCC1=[SH]C(=O)[SH]=C1,3.5987,100.72,-0.22671,-0.02149,0.20522,0.128665,34.973,-1104.965294,-1104.955552,-1104.954608,-1105.001963,9
141800,CC=Cc1csnc1C,2.7444,102.2,-0.2188,-0.03666,0.18214,0.143388,32.226,-724.970144,-724.961506,-724.960561,-725.003941,9
141801,C=C(C)c1csnc1C,2.154,97.51,-0.22805,-0.03298,0.19507,0.144099,33.981,-724.965697,-724.956725,-724.955781,-725.000177,9
141802,Cc1nscc1C(C)C,-2.7123,95.4,-0.23905,-0.01927,0.21978,0.166842,36.28,-726.173032,-726.163205,-726.162261,-726.208311,9
141803,CC#Cc1csnc1C,2.7367,100.43,-0.22586,-0.03461,0.19125,0.119597,29.269,-723.746606,-723.738673,-723.737729,-723.780031,9
141804,CCCc1csnc1C,2.5885,96.27,-0.23904,-0.01958,0.21946,0.167273,35.665,-726.173349,-726.163527,-726.162582,-726.209034,9
141805,CC=Cc1csnc1N,2.8587,98.84,-0.20778,-0.03071,0.17707,0.133195,33.732,-741.023562,-741.014468,-741.013523,-741.057951,9
141806,C=C(C)c1csnc1N,2.3899,92.84,-0.21516,-0.01854,0.19662,0.133175,33.838,-741.019827,-741.010863,-741.009919,-741.05393,9
141807,CC(C)c1csnc1N,-2.9674,92.41,-0.21099,-0.01026,0.20073,0.156476,35.901,-742.226469,-742.216989,-742.216045,-742.26092,9
141808,CC#Cc1csnc1N,-3.228,97.87,-0.20801,-0.02794,0.18007,0.109522,32.908,-739.801923,-739.792749,-739.791805,-739.837299,9
141809,CCCc1csnc1N,3.0007,92.4,-0.21129,-0.01301,0.19828,0.157176,35.06,-742.225252,-742.215924,-742.21498,-742.259977,9
141810,CC=Cc1cs[nH]c1=O,-0.4472,97.18,-0.20779,-0.04659,0.1612,0.120083,32.959,-760.902996,-760.893653,-760.892709,-760.938552,9
141811,C=C(C)c1cs[nH]c1=O,-1.2394,92.79,-0.21266,-0.04143,0.17123,0.120584,32.777,-760.902302,-760.893422,-760.892478,-760.93662,9
141812,CC(C)c1cs[nH]c1=O,0.8272,89.72,-0.21665,-0.02582,0.19083,0.143656,34.965,-762.107261,-762.097715,-762.096771,-762.142251,9
141813,CC#Cc1cs[nH]c1=O,-0.7252,95.6,-0.21256,-0.04314,0.16942,0.096395,31.98,-759.675731,-759.666301,-759.665356,-759.71298,9
141814,CCCc1cs[nH]c1=O,1.3383,90.79,-0.21652,-0.02638,0.19014,0.143977,34.407,-762.106921,-762.097282,-762.096338,-762.14271,9
141815,C=CCC1CS(=O)(=O)C1,4.6726,84.86,-0.27283,0.00074,0.27357,0.154154,34.786,-783.097187,-783.087767,-783.086823,-783.132697,9
141816,CC=CC1CS(=O)(=O)C1,-5.2523,88.88,-0.25745,0.00159,0.25904,0.153691,35.415,-783.103851,-783.094204,-783.09326,-783.139356,9
141817,C=C(C)C1CS(=O)(=O)C1,4.6963,85.64,-0.26352,-0.00205,0.26147,0.153721,35.464,-783.10107,-783.091451,-783.090507,-783.137917,9
141818,CC(C)C1CS(=O)(=O)C1,-5.0783,85.25,-0.28045,0.04559,0.32604,0.177394,37.296,-784.309411,-784.2995,-784.298556,-784.344827,9
141819,CC#CC1CS(=O)(=O)C1,-5.0992,85.83,-0.26199,0.02634,0.28833,0.130147,34.367,-781.876937,-781.867161,-781.866217,-781.915205,9
141820,CCCC1CS(=O)(=O)C1,4.7368,85.16,-0.27989,0.04847,0.32836,0.177775,36.725,-784.304622,-784.294678,-784.293734,-784.340625,9
141821,C=CCC1CS(=O)(=O)N1,3.998,80.03,-0.26328,-0.00362,0.25966,0.143275,33.816,-799.148447,-799.139344,-799.1384,-799.183228,9
141822,CC=CC1CS(=O)(=O)N1,-4.9712,83.81,-0.25913,-0.00474,0.25439,0.142677,34.544,-799.154047,-799.144644,-799.143699,-799.189061,9
141823,C=C(C)C1CS(=O)(=O)N1,-4.4521,80.91,-0.26294,-0.00852,0.25442,0.142735,34.702,-799.151024,-799.141739,-799.140795,-799.185849,9
141824,CC(C)C1CS(=O)(=O)N1,-4.9015,81.02,-0.26321,0.04867,0.31188,0.165908,36.724,-800.361753,-800.351944,-800.350999,-800.396831,9
141825,CC#CC1CS(=O)(=O)N1,-4.8252,80.46,-0.26404,0.01336,0.2774,0.118921,31.563,-797.924617,-797.915945,-797.915001,-797.959128,9
141826,CCCC1CS(=O)(=O)N1,-4.4525,81.59,-0.26435,0.0498,0.31415,0.166495,35.971,-800.361118,-800.35137,-800.350426,-800.39659,9
141827,C=CCC1CS(=O)(=O)O1,3.2926,76.7,-0.2711,0.00186,0.27296,0.130622,32.881,-819.034395,-819.02526,-819.024316,-819.070378,9
141828,CC=CC1CS(=O)(=O)O1,-3.6678,78.0,-0.26494,0.00023,0.26517,0.130415,33.302,-819.040086,-819.030849,-819.029905,-819.075442,9
141829,C=C(C)C1CS(=O)(=O)O1,-4.5238,76.39,-0.26986,-0.00308,0.26678,0.130289,33.463,-819.039607,-819.030464,-819.02952,-819.074663,9
141830,CC(C)C1CS(=O)(=O)O1,-4.0112,77.04,-0.29031,0.03063,0.32094,0.15378,35.447,-820.24975,-820.240118,-820.239174,-820.285069,9
141831,CC#CC1CS(=O)(=O)O1,-4.8998,77.71,-0.27622,-0.00782,0.2684,0.106574,30.43,-817.810339,-817.80184,-817.800895,-817.845065,9
141832,CCCC1CS(=O)(=O)O1,-3.7511,78.16,-0.29095,0.03104,0.32199,0.154211,34.794,-820.250225,-820.240614,-820.23967,-820.286202,9
141833,CC=Cc1ncc(C)s1,-0.2056,106.56,-0.21298,-0.04324,0.16974,0.143688,34.256,-724.977225,-724.967669,-724.966725,-725.012313,9
141834,C=C(C)c1ncc(C)s1,1.0726,101.25,-0.21849,-0.04553,0.17296,0.143649,34.43,-724.975892,-724.966451,-724.965507,-725.010918,9
141835,Cc1cnc(C(C)C)s1,-0.4696,97.55,-0.22836,-0.0149,0.21346,0.166924,34.431,-726.179646,-726.170499,-726.169555,-726.213591,9
141836,CC#Cc1ncc(C)s1,0.1837,105.77,-0.21934,-0.04148,0.17786,0.12007,33.167,-723.747967,-723.738349,-723.737404,-723.784519,9
141837,CCCc1ncc(C)s1,0.7486,97.47,-0.22869,-0.01548,0.21321,0.167562,35.64,-726.17864,-726.168715,-726.167771,-726.215076,9
141838,CC=Cc1nc(C)cs1,0.1113,106.14,-0.2125,-0.04039,0.17211,0.143587,34.322,-724.979478,-724.969982,-724.969037,-725.014475,9
141839,C=C(C)c1nc(C)cs1,-0.1546,100.72,-0.21838,-0.04339,0.17499,0.14344,34.499,-724.976983,-724.967605,-724.966661,-725.01183,9
141840,Cc1csc(C(C)C)n1,0.0608,97.12,-0.22745,-0.01313,0.21432,0.166707,34.549,-726.181744,-726.172633,-726.171689,-726.215587,9
141841,CC#Cc1nc(C)cs1,-0.4172,104.38,-0.22023,-0.04107,0.17916,0.119797,33.305,-723.750017,-723.740408,-723.739464,-723.7871,9
141842,CCCc1nc(C)cs1,-0.188,96.72,-0.22849,-0.0138,0.21469,0.167335,35.761,-726.180895,-726.171007,-726.170063,-726.217352,9
141843,CC=Cc1ncc(N)s1,2.4144,107.35,-0.18008,-0.02567,0.15441,0.131542,33.45,-741.019328,-741.010025,-741.009081,-741.05402,9
141844,C=C(C)c1ncc(N)s1,2.7403,101.29,-0.18403,-0.02819,0.15584,0.131472,33.6,-741.017204,-741.008078,-741.007134,-741.051653,9
141845,CC(C)c1ncc(N)s1,-1.5765,95.18,-0.20114,-0.00425,0.19689,0.155969,36.365,-742.223176,-742.213222,-742.212278,-742.259665,9
141846,CC#Cc1ncc(N)s1,-1.2989,104.28,-0.1966,-0.03108,0.16552,0.109028,33.219,-739.792226,-739.782754,-739.78181,-739.82836,9
141847,CCCc1ncc(N)s1,-1.4886,95.93,-0.20086,-0.00472,0.19614,0.156377,35.737,-742.222608,-742.212728,-742.211784,-742.25873,9
141848,CC=Cc1nc(C)ns1,2.4957,100.11,-0.23762,-0.05675,0.18087,0.13206,33.112,-741.036839,-741.027515,-741.026571,-741.071816,9
141849,Cc1nsc(C(C)C)n1,1.7476,92.15,-0.25731,-0.03115,0.22616,0.155304,35.29,-742.240043,-742.230197,-742.229253,-742.275945,9
141850,CC#Cc1nc(C)ns1,2.5415,98.79,-0.24569,-0.0588,0.18689,0.108258,32.112,-739.806959,-739.797539,-739.796595,-739.843639,9
141851,CCCc1nc(C)ns1,1.6944,91.8,-0.25727,-0.0322,0.22507,0.155794,34.56,-742.238546,-742.228831,-742.227886,-742.274812,9
141852,CC=Cc1ncc(O)s1,0.4285,99.2,-0.20331,-0.03992,0.16339,0.119777,33.378,-760.895735,-760.886265,-760.885321,-760.931044,9
141853,C=C(C)c1ncc(O)s1,-0.3811,94.69,-0.20597,-0.04027,0.1657,0.11962,31.515,-760.893052,-760.884533,-760.883589,-760.927015,9
141854,CC(C)c1ncc(O)s1,-0.3094,89.97,-0.21399,-0.00903,0.20496,0.142836,33.596,-762.097931,-762.088716,-762.087772,-762.1338,9
141855,CC#Cc1ncc(O)s1,-0.3636,98.12,-0.20883,-0.03752,0.17131,0.096277,32.25,-759.666336,-759.6569,-759.655956,-759.702612,9
141856,CCCc1ncc(O)s1,0.1876,90.89,-0.2139,-0.01038,0.20352,0.143336,32.923,-762.097464,-762.088301,-762.087357,-762.133035,9
141857,CC=Cc1nc(N)cs1,-0.7224,103.94,-0.18303,-0.03541,0.14762,0.13195,33.133,-741.028262,-741.019255,-741.018311,-741.062546,9
141858,C=C(C)c1nc(N)cs1,1.3084,98.09,-0.18705,-0.03827,0.14878,0.131805,33.32,-741.025756,-741.016866,-741.015922,-741.059877,9
141859,CC(C)c1nc(N)cs1,-1.0404,93.65,-0.18538,-0.0045,0.18088,0.155085,33.374,-742.229869,-742.221237,-742.220292,-742.263037,9
141860,CC#Cc1nc(N)cs1,0.0595,101.49,-0.19662,-0.03884,0.15778,0.109206,33.101,-739.79973,-739.790419,-739.789475,-739.835767,9
141861,CCCc1nc(N)cs1,-0.8549,93.47,-0.1971,-0.01027,0.18683,0.156686,35.562,-742.230534,-742.220897,-742.219953,-742.266383,9
141862,C=CCC1=[SH]NC([NH])=N1,-2.8164,92.72,-0.21456,-0.03835,0.17621,0.120891,32.404,-757.04513,-757.03622,-757.035276,-757.080032,9
141863,CC=CC1=[SH]NC([NH])=N1,1.4719,99.72,-0.20476,-0.06068,0.14408,0.120038,31.313,-757.055976,-757.04729,-757.046346,-757.090251,9
141864,C=C(C)C1=[SH]NC([NH])=N1,1.4691,94.75,-0.20809,-0.06717,0.14092,0.119486,29.692,-757.051665,-757.043646,-757.042702,-757.085858,9
141865,CC(C)C1=[SH]NC([NH])=N1,1.0837,92.36,-0.21582,-0.03629,0.17953,0.144076,34.917,-758.260649,-758.251094,-758.25015,-758.296191,9
141866,CC#CC1=[SH]NC([NH])=N1,-2.7994,98.88,-0.217,-0.06631,0.15069,0.096912,29.778,-755.824926,-755.816696,-755.815752,-755.858744,9
141867,CCCC1=[SH]NC([NH])=N1,1.2017,93.32,-0.21552,-0.03725,0.17827,0.144455,34.257,-758.259704,-758.250181,-758.249236,-758.295942,9
141868,CC=Cc1nc(N)ns1,-1.6051,97.01,-0.20759,-0.04998,0.15761,0.120878,31.512,-757.091883,-757.083191,-757.082247,-757.125995,9
141869,C=C(C)c1nc(N)ns1,0.8965,91.01,-0.21659,-0.05731,0.15928,0.12151,33.03,-757.089416,-757.080493,-757.079549,-757.124585,9
141870,CC(C)c1nc(N)ns1,-0.5035,88.67,-0.21062,-0.01945,0.19117,0.144013,31.757,-758.294006,-758.285692,-758.284748,-758.326994,9
141871,CC#Cc1nc(N)ns1,1.4195,95.34,-0.21197,-0.05045,0.16152,0.097078,30.516,-755.862078,-755.853281,-755.852337,-755.898151,9
141872,CCCc1nc(N)ns1,-1.0892,89.68,-0.21938,-0.02382,0.19556,0.145444,34.262,-758.294342,-758.28493,-758.283986,-758.32992,9
141873,C=CCC1N=C([NH])SN1,-4.1425,92.14,-0.21478,-0.0304,0.18438,0.120985,32.62,-757.050887,-757.041917,-757.040973,-757.085819,9
141874,C[CH]C=C1N=C([NH])SN1,-3.09,99.74,-0.20759,-0.05184,0.15575,0.119932,31.662,-757.061766,-757.052981,-757.052037,-757.096023,9
141875,[CH2]C(C)=C1N=C([NH])SN1,3.6324,95.03,-0.21017,-0.05455,0.15562,0.120046,31.704,-757.057834,-757.049273,-757.048329,-757.091683,9
141876,CC(C)C1N=C([NH])SN1,2.4792,92.87,-0.21056,-0.02621,0.18435,0.143309,33.753,-758.265941,-758.256665,-758.255721,-758.301146,9
141877,CC#CC1N=C([NH])SN1,-4.1007,98.53,-0.21208,-0.05164,0.16044,0.096232,30.606,-755.828953,-755.820097,-755.819152,-755.864682,9
141878,CCCC1N=C([NH])SN1,-2.3505,92.37,-0.21569,-0.0301,0.18559,0.144399,34.607,-758.263667,-758.254094,-758.25315,-758.29962,9
141879,CC=Cc1nc(O)cs1,-1.5777,98.94,-0.20475,-0.04642,0.15833,0.120684,32.701,-760.909557,-760.900671,-760.899727,-760.943761,9
141880,C=C(C)c1nc(O)cs1,1.097,93.21,-0.21008,-0.04949,0.16059,0.120551,32.884,-760.906978,-760.898215,-760.897271,-760.940988,9
141881,CC(C)c1nc(O)cs1,-1.2365,89.14,-0.21378,-0.01766,0.19612,0.143938,34.889,-762.112032,-762.102609,-762.101665,-762.147222,9
141882,CC#Cc1nc(O)cs1,-1.7984,96.59,-0.21087,-0.04689,0.16398,0.096936,31.67,-759.679854,-759.670876,-759.669932,-759.715884,9
141883,CCCc1nc(O)cs1,-1.2069,88.78,-0.21382,-0.01881,0.19501,0.144409,34.161,-762.1106,-762.101296,-762.100352,-762.146185,9
141884,C=CCc1nc(=O)[nH]s1,-2.9052,85.39,-0.2372,-0.04843,0.18877,0.108748,31.425,-776.953235,-776.944327,-776.943383,-776.988983,9
141885,CC=Cc1nc(=O)[nH]s1,-3.157,93.42,-0.23022,-0.06874,0.16148,0.108216,30.015,-776.966494,-776.958127,-776.957183,-777.000468,9
141886,C=C(C)c1nc(=O)[nH]s1,3.1055,87.41,-0.23246,-0.07395,0.15851,0.107958,28.3,-776.963666,-776.956243,-776.955299,-776.995969,9
141887,CC(C)c1nc(=O)[nH]s1,-2.5098,86.03,-0.23437,-0.04137,0.193,0.131547,32.167,-778.170235,-778.161361,-778.160417,-778.205018,9
141888,CC#Cc1nc(=O)[nH]s1,4.3428,91.66,-0.23545,-0.07194,0.16351,0.084691,28.91,-775.734093,-775.725884,-775.72494,-775.768069,9
141889,CCCc1nc(=O)[nH]s1,2.3683,85.7,-0.23592,-0.04389,0.19203,0.132362,33.297,-778.168363,-778.158985,-778.158041,-778.204275,9
141890,CC=Cc1nc(=O)[nH]s1,3.1558,93.42,-0.23025,-0.06874,0.16151,0.108217,30.014,-776.966493,-776.958126,-776.957182,-777.000468,9
141891,C=C(C)c1nc(=O)[nH]s1,-3.7533,88.35,-0.23365,-0.0719,0.16175,0.10811,30.177,-776.963066,-776.954818,-776.953874,-776.996857,9
141892,CC(C)c1nc(=O)[nH]s1,2.5074,86.03,-0.23436,-0.0414,0.19296,0.131543,32.169,-778.170239,-778.161365,-778.160421,-778.205017,9
141893,CC#Cc1nc(=O)[nH]s1,4.2932,91.6,-0.23427,-0.07099,0.16328,0.084385,27.035,-775.734341,-775.726796,-775.725852,-775.767574,9
141894,CCCc1nc(=O)[nH]s1,2.3678,85.7,-0.23592,-0.04389,0.19203,0.13236,33.297,-778.168365,-778.158986,-778.158042,-778.204277,9
141895,C=CCc1nc(=O)s[nH]1,6.0647,86.37,-0.23368,-0.03435,0.19933,0.109053,31.577,-776.959497,-776.950666,-776.949722,-776.994309,9
141896,CC=Cc1nc(=O)s[nH]1,4.944,94.87,-0.22936,-0.0623,0.16706,0.108565,32.285,-776.970885,-776.961736,-776.960792,-777.005602,9
141897,C=C(C)c1nc(=O)s[nH]1,5.4372,89.86,-0.23326,-0.06536,0.1679,0.108739,32.3,-776.966689,-776.957794,-776.95685,-777.000863,9
141898,CC(C)c1nc(=O)s[nH]1,5.5122,86.79,-0.23285,-0.03196,0.20089,0.131771,32.488,-778.172805,-778.164011,-778.163067,-778.206471,9
141899,CC#Cc1nc(=O)s[nH]1,5.9797,93.0,-0.23417,-0.06375,0.17042,0.084824,31.253,-775.737478,-775.728243,-775.727299,-775.7737,9
141900,CCCc1nc(=O)s[nH]1,-4.2441,88.22,-0.2338,-0.03149,0.20231,0.132402,33.69,-778.173353,-778.163805,-778.16286,-778.209249,9
141901,C=CCC1NCS1(=O)=O,0.8172,82.26,-0.26588,0.00198,0.26786,0.142954,34.258,-799.135605,-799.126099,-799.125155,-799.171173,9
141902,CC=CC1NCS1(=O)=O,2.3816,87.48,-0.25243,-0.02183,0.2306,0.142493,34.894,-799.143667,-799.133938,-799.132994,-799.179097,9
141903,C=C(C)C1NCS1(=O)=O,2.0581,84.29,-0.25265,-0.02317,0.22948,0.142713,34.937,-799.141216,-799.131741,-799.130796,-799.175868,9
141904,CC(C)C1NCS1(=O)=O,1.9349,82.23,-0.26286,0.0417,0.30456,0.166277,36.758,-800.348938,-800.338989,-800.338045,-800.383991,9
141905,CC#CC1NCS1(=O)=O,2.3805,85.16,-0.25416,-0.0111,0.24306,0.118737,33.945,-797.914553,-797.9047,-797.903756,-797.951194,9
141906,CCCC1NCS1(=O)=O,-2.0067,83.19,-0.26334,0.04304,0.30638,0.16654,36.221,-800.348155,-800.338146,-800.337202,-800.383853,9
141907,CC=Cc1ncsc1C,0.365,101.46,-0.21365,-0.02852,0.18513,0.143919,34.064,-724.971283,-724.961905,-724.960961,-725.0062,9
141908,C=C(C)c1ncsc1C,0.4719,97.13,-0.2222,-0.02728,0.19492,0.143896,34.209,-724.969966,-724.960776,-724.959832,-725.004331,9
141909,Cc1scnc1C(C)C,-0.3791,96.62,-0.23078,-0.01835,0.21243,0.166895,36.375,-726.177322,-726.16725,-726.166305,-726.213532,9
141910,CC#Cc1ncsc1C,-0.3692,100.68,-0.21791,-0.02873,0.18918,0.120047,33.154,-723.747272,-723.737654,-723.73671,-723.784003,9
141911,CCCc1ncsc1C,-0.1617,97.16,-0.2301,-0.01781,0.21229,0.16738,35.688,-726.176633,-726.166646,-726.165702,-726.213048,9
141912,CC=Cc1ncsc1N,0.4526,101.72,-0.1896,-0.01239,0.17721,0.132537,34.305,-741.019006,-741.009506,-741.008561,-741.054129,9
141913,C=C(C)c1ncsc1N,0.4927,96.6,-0.19321,-0.01276,0.18045,0.133003,34.167,-741.013424,-741.004387,-741.003443,-741.047614,9
141914,CC(C)c1ncsc1N,-0.4309,92.83,-0.20029,-0.00812,0.19217,0.155827,36.474,-742.218042,-742.208136,-742.207192,-742.253197,9
141915,CC#Cc1ncsc1N,0.5097,98.17,-0.19627,-0.01575,0.18052,0.109214,33.079,-739.793846,-739.784522,-739.783577,-739.829378,9
141916,CCCc1ncsc1N,0.1945,92.89,-0.20322,-0.00806,0.19516,0.156233,35.687,-742.219896,-742.209952,-742.209008,-742.256427,9
141917,CC=Cc1ncsc1O,1.1648,95.31,-0.19988,-0.02262,0.17726,0.119689,31.375,-760.892311,-760.883682,-760.882738,-760.926321,9
141918,C=C(C)c1ncsc1O,-2.2234,91.22,-0.20471,-0.02371,0.181,0.119976,33.35,-760.890161,-760.880968,-760.880024,-760.925595,9
141919,CC(C)c1ncsc1O,-1.1393,88.75,-0.21504,-0.0146,0.20044,0.143033,33.488,-762.094595,-762.085547,-762.084603,-762.128988,9
141920,CC#Cc1ncsc1O,-1.1546,94.07,-0.20581,-0.0212,0.18461,0.096186,30.281,-759.664314,-759.655751,-759.654807,-759.698617,9
141921,CCCc1ncsc1O,-1.669,89.44,-0.22078,-0.01825,0.20253,0.143746,34.638,-762.09465,-762.085025,-762.084081,-762.130422,9
141922,CC=Cc1[nH]ccc1Cl,0.1757,97.83,-0.19236,-0.01074,0.18162,0.134094,32.734,-786.377625,-786.368649,-786.367704,-786.412299,9
141923,C=C(C)c1[nH]ccc1Cl,-2.218,93.2,-0.19759,-0.0137,0.18389,0.13435,32.689,-786.374445,-786.365771,-786.364826,-786.409044,9
141924,CC(C)c1[nH]ccc1Cl,0.339,89.56,-0.20358,0.03699,0.24057,0.157529,34.831,-787.578668,-787.569337,-787.568393,-787.613242,9
141925,CC#Cc1[nH]ccc1Cl,-1.1446,95.76,-0.19896,-0.00297,0.19599,0.110534,29.62,-785.153563,-785.145458,-785.144513,-785.187334,9
141926,CCCc1[nH]ccc1Cl,1.5729,90.49,-0.20351,0.03375,0.23726,0.157794,34.232,-787.580456,-787.571046,-787.570102,-787.616305,9
141927,CC=Cc1[nH]ncc1Cl,2.9965,93.14,-0.22107,-0.03429,0.18678,0.122881,31.281,-802.41888,-802.4101,-802.409156,-802.453619,9
141928,C=C(C)c1[nH]ncc1Cl,-2.7291,87.52,-0.22469,-0.03174,0.19295,0.123153,31.216,-802.414727,-802.406272,-802.405328,-802.449193,9
141929,CC(C)c1[nH]ncc1Cl,-2.4329,84.93,-0.23245,0.01474,0.24719,0.146412,33.3,-803.620378,-803.611276,-803.610332,-803.654906,9
141930,CC#Cc1[nH]ncc1Cl,-3.0848,90.2,-0.22615,-0.02333,0.20282,0.09935,30.126,-801.192421,-801.18366,-801.182716,-801.228391,9
141931,CCCc1[nH]ncc1Cl,2.7498,85.81,-0.23221,0.01235,0.24456,0.146678,32.69,-803.621527,-803.612366,-803.611421,-803.657291,9
141932,CC=Cc1nnc(C)s1,0.4808,102.04,-0.23324,-0.05064,0.1826,0.131472,33.454,-741.010812,-741.001328,-741.000384,-741.046044,9
141933,C=C(C)c1nnc(C)s1,-0.25,96.8,-0.23836,-0.05387,0.18449,0.131403,33.574,-741.00811,-740.998807,-740.997862,-741.043163,9
141934,Cc1nnc(C(C)C)s1,-0.646,93.26,-0.25683,-0.02855,0.22828,0.154738,35.628,-742.214975,-742.205035,-742.204091,-742.251031,9
141935,CC#Cc1nnc(C)s1,1.0365,100.39,-0.24334,-0.05299,0.19035,0.107722,32.422,-739.781588,-739.772057,-739.771113,-739.818408,9
141936,CCCc1nnc(C)s1,-0.5305,93.34,-0.25679,-0.02963,0.22716,0.155276,34.915,-742.213354,-742.203535,-742.202591,-742.249877,9
141937,CC=Cc1nnc(N)s1,0.6065,99.33,-0.20825,-0.03714,0.17111,0.119855,32.201,-757.062357,-757.053444,-757.0525,-757.096616,9
141938,C=C(C)c1nnc(N)s1,0.8751,94.59,-0.2162,-0.04304,0.17316,0.12072,33.447,-757.058559,-757.049533,-757.048588,-757.093089,9
141939,CC(C)c1nnc(N)s1,-0.8074,90.57,-0.2182,-0.00559,0.21261,0.143105,34.395,-758.264905,-758.255473,-758.254529,-758.300055,9
141940,CC#Cc1nnc(N)s1,0.7683,98.44,-0.21306,-0.03492,0.17814,0.096188,31.12,-755.832509,-755.823519,-755.822575,-755.868378,9
141941,CCCc1nnc(N)s1,-0.4543,91.5,-0.22748,-0.0139,0.21358,0.144553,34.784,-758.264802,-758.255192,-758.254248,-758.300492,9
141942,CC=Cc1n[nH]c(=O)s1,-3.0588,92.95,-0.23058,-0.04904,0.18154,0.109209,31.663,-776.96373,-776.954927,-776.953983,-776.997995,9
141943,C=C(C)c1n[nH]c(=O)s1,2.7519,88.24,-0.23031,-0.05293,0.17738,0.10903,29.823,-776.958378,-776.950553,-776.949609,-776.991028,9
141944,CC(C)c1n[nH]c(=O)s1,-2.8584,85.98,-0.24005,-0.01513,0.22492,0.132454,33.859,-778.166552,-778.157231,-778.156287,-778.20159,9
141945,CC#Cc1n[nH]c(=O)s1,-3.5341,91.67,-0.23541,-0.04841,0.187,0.085495,28.604,-775.732449,-775.724461,-775.723517,-775.766048,9
141946,CCCc1n[nH]c(=O)s1,2.8,85.69,-0.24085,-0.01702,0.22383,0.13301,33.092,-778.165528,-778.156338,-778.155393,-778.200885,9
141947,C=CCC1=NNC([NH])=[SH]1,-2.0367,91.54,-0.2136,-0.01569,0.19791,0.121141,32.664,-757.044378,-757.035353,-757.034409,-757.079537,9
141948,CC=CC1=NNC([NH])=[SH]1,2.4719,99.86,-0.20512,-0.04421,0.16091,0.120808,33.15,-757.054177,-757.044905,-757.043961,-757.089484,9
141949,C=C(C)C1=NNC([NH])=[SH]1,1.7295,95.2,-0.21322,-0.04504,0.16818,0.120978,33.224,-757.055559,-757.046576,-757.045632,-757.089863,9
141950,CC(C)C1=NNC([NH])=[SH]1,-2.1353,91.97,-0.21217,-0.00656,0.20561,0.144199,35.299,-758.259057,-758.249421,-758.248477,-758.294402,9
141951,CC#CC1=NNC([NH])=[SH]1,-2.6373,98.76,-0.21196,-0.04072,0.17124,0.097289,32.006,-755.82605,-755.81685,-755.815906,-755.862339,9
141952,CCCC1=NNC([NH])=[SH]1,-2.0875,91.6,-0.21249,-0.00817,0.20432,0.144678,34.569,-758.258493,-758.248964,-758.24802,-758.294163,9
141953,C=CCc1n[nH]c(=O)s1,-2.5921,85.49,-0.24266,-0.02169,0.22097,0.109413,31.24,-776.949836,-776.941114,-776.94017,-776.98483,9
141954,CC=Cc1n[nH]c(=O)s1,-3.6011,92.83,-0.22738,-0.05082,0.17656,0.109145,31.684,-776.961069,-776.95214,-776.951196,-776.995983,9
141955,C=C(C)c1n[nH]c(=O)s1,-2.7617,88.32,-0.23702,-0.05214,0.18488,0.109253,31.79,-776.961866,-776.953202,-776.952257,-776.995879,9
141956,CC(C)c1n[nH]c(=O)s1,-2.8598,85.98,-0.24005,-0.01512,0.22493,0.132453,33.86,-778.166552,-778.157231,-778.156287,-778.201594,9
141957,CC#Cc1n[nH]c(=O)s1,3.5343,91.67,-0.23541,-0.04841,0.187,0.085495,28.605,-775.732451,-775.724463,-775.723518,-775.766049,9
141958,CCCc1n[nH]c(=O)s1,-2.7196,85.9,-0.23942,-0.01798,0.22144,0.133026,33.103,-778.163947,-778.154728,-778.153784,-778.199617,9
141959,C=CCc1n[nH]sc1=O,-1.082,87.03,-0.23633,-0.06117,0.17516,0.108726,31.568,-776.919533,-776.910704,-776.909759,-776.954695,9
141960,CC=Cc1n[nH]sc1=O,-0.4573,94.74,-0.22155,-0.06733,0.15422,0.108538,31.962,-776.930958,-776.922035,-776.921091,-776.965414,9
141961,C=C(C)c1n[nH]sc1=O,-0.7958,89.46,-0.22657,-0.06688,0.15969,0.108478,32.126,-776.926283,-776.917519,-776.916574,-776.960548,9
141962,CC(C)c1n[nH]sc1=O,-0.0331,87.71,-0.23535,-0.05835,0.177,0.131876,34.093,-778.135371,-778.126071,-778.125127,-778.17,9
141963,CC#Cc1n[nH]sc1=O,0.0272,93.0,-0.22588,-0.06606,0.15982,0.084724,31.099,-775.700743,-775.691676,-775.690732,-775.736834,9
141964,CCCc1n[nH]sc1=O,0.7072,87.32,-0.235,-0.06019,0.17481,0.13239,33.376,-778.133668,-778.124414,-778.12347,-778.1689,9
141965,CC=Cc1nnsc1C,-2.2915,97.87,-0.2296,-0.0518,0.1778,0.13141,33.44,-740.997343,-740.987938,-740.986994,-741.033381,9
141966,C=C(C)c1nnsc1C,-0.9124,93.41,-0.23912,-0.05287,0.18625,0.131435,33.586,-740.995527,-740.986379,-740.985435,-741.02996,9
141967,Cc1snnc1C(C)C,-0.6757,92.86,-0.25047,-0.04797,0.2025,0.154456,35.728,-742.202757,-742.192721,-742.191777,-742.239162,9
141968,CC#Cc1nnsc1C,2.147,97.06,-0.23522,-0.05447,0.18075,0.1075,32.576,-739.772452,-739.762839,-739.761894,-739.809383,9
141969,CCCc1nnsc1C,1.262,93.25,-0.2509,-0.04768,0.20322,0.154839,35.068,-742.202368,-742.19235,-742.191406,-742.239415,9
141970,CC=Cc1nnsc1N,2.3933,95.81,-0.21409,-0.03767,0.17642,0.120706,33.377,-757.04668,-757.037608,-757.036664,-757.080806,9
141971,C=C(C)c1nnsc1N,0.9615,92.04,-0.21959,-0.0385,0.18109,0.120673,33.471,-757.046109,-757.037202,-757.036258,-757.079931,9
141972,CC(C)c1nnsc1N,2.4451,89.64,-0.22451,-0.03296,0.19155,0.143591,35.914,-758.247762,-758.238046,-758.237101,-758.282437,9
141973,CC#Cc1nnsc1N,-2.4992,95.23,-0.21439,-0.03659,0.1778,0.096639,32.797,-755.82265,-755.813298,-755.812354,-755.85822,9
141974,CCCc1nnsc1N,-1.6994,90.77,-0.22414,-0.03258,0.19156,0.143937,35.194,-758.249631,-758.239907,-758.238963,-758.285326,9
141975,CC=Cc1nnsc1O,-1.0096,92.04,-0.2195,-0.04716,0.17234,0.107845,32.497,-776.91884,-776.909757,-776.908813,-776.953261,9
141976,C=C(C)c1nnsc1O,0.1051,88.53,-0.22264,-0.0467,0.17594,0.107884,32.569,-776.915279,-776.906401,-776.905456,-776.949619,9
141977,CC(C)c1nnsc1O,-0.9103,85.66,-0.24274,-0.04367,0.19907,0.131214,34.59,-778.12175,-778.112262,-778.111317,-778.156434,9
141978,CC#Cc1nnsc1O,-0.838,91.24,-0.2257,-0.04831,0.17739,0.084115,29.454,-775.690588,-775.682334,-775.68139,-775.724288,9
141979,CCCc1nnsc1O,0.104,87.04,-0.24167,-0.0425,0.19917,0.1315,33.99,-778.12262,-778.113055,-778.112111,-778.158409,9
141980,CC=Cc1nocc1Cl,0.3362,86.2,-0.245,-0.04353,0.20147,0.109587,30.268,-822.264804,-822.256235,-822.255291,-822.299434,9
141981,C=C(C)c1nocc1Cl,0.5978,82.12,-0.25296,-0.04024,0.21272,0.109771,30.301,-822.261894,-822.253561,-822.252617,-822.296629,9
141982,CC(C)c1nocc1Cl,0.4164,80.91,-0.25855,-0.02047,0.23808,0.133034,32.435,-823.469239,-823.460307,-823.459363,-823.503578,9
141983,CC#Cc1nocc1Cl,-0.9682,83.79,-0.2554,-0.04022,0.21518,0.085906,27.199,-821.035646,-821.027978,-821.027034,-821.069214,9
141984,CCCc1nocc1Cl,-0.3527,81.61,-0.25846,-0.02063,0.23783,0.133395,31.759,-823.470043,-823.46111,-823.460166,-823.505195,9
141985,CC=Cc1nscc1Cl,-0.2855,103.05,-0.2328,-0.04638,0.18642,0.106633,31.936,-1145.277579,-1145.268623,-1145.267678,-1145.312841,9
141986,C=C(C)c1nscc1Cl,-0.5529,98.03,-0.239,-0.04827,0.19073,0.106614,32.024,-1145.274559,-1145.265811,-1145.264867,-1145.309501,9
141987,CC(C)c1nscc1Cl,0.4358,96.34,-0.24988,-0.03787,0.21201,0.129855,34.102,-1146.484247,-1146.474866,-1146.473922,-1146.519713,9
141988,CC#Cc1nscc1Cl,0.4745,101.27,-0.23891,-0.05071,0.1882,0.082813,28.913,-1144.050889,-1144.04278,-1144.041836,-1144.085189,9
141989,CCCc1nscc1Cl,0.3187,96.13,-0.25026,-0.03859,0.21167,0.130358,33.394,-1146.483324,-1146.474032,-1146.473088,-1146.519249,9
141990,CC=Cc1nscc1C,0.0894,102.5,-0.21922,-0.03776,0.18146,0.143622,34.13,-724.97007,-724.960622,-724.959678,-725.005133,9
141991,C=C(C)c1nscc1C,-0.1608,97.62,-0.22991,-0.03559,0.19432,0.143983,34.052,-724.96557,-724.956508,-724.955563,-725.000168,9
141992,Cc1csnc1C(C)C,-0.8756,95.73,-0.23966,-0.01968,0.21998,0.166996,36.33,-726.17052,-726.160665,-726.159721,-726.205803,9
141993,CC#Cc1nscc1C,1.0114,100.43,-0.22865,-0.03612,0.19253,0.119806,31.17,-723.743049,-723.734361,-723.733417,-723.77747,9
141994,CCCc1nscc1C,0.0373,95.5,-0.23958,-0.02049,0.21909,0.167423,35.57,-726.172418,-726.162669,-726.161725,-726.208028,9
141995,CC=Cc1nscc1N,-0.3056,100.48,-0.19212,-0.03354,0.15858,0.131384,31.292,-741.014293,-741.005926,-741.004981,-741.047773,9
141996,C=C(C)c1nscc1N,-0.1189,95.05,-0.20813,-0.03389,0.17424,0.133305,33.738,-741.014424,-741.005594,-741.00465,-741.048185,9
141997,CC(C)c1nscc1N,-0.293,92.77,-0.20793,-0.01466,0.19327,0.15611,36.164,-742.219681,-742.210027,-742.209083,-742.254416,9
141998,CC#Cc1nscc1N,-1.4988,98.38,-0.20605,-0.03458,0.17147,0.109228,32.971,-739.790652,-739.781418,-739.780474,-739.826119,9
141999,CCCc1nscc1N,-0.1836,92.54,-0.20807,-0.01549,0.19258,0.156606,35.425,-742.219161,-742.209611,-742.208667,-742.254337,9
142000,CC=Cc1nscc1O,-1.0463,96.04,-0.21292,-0.03917,0.17375,0.120312,32.9,-760.893715,-760.8847,-760.883755,-760.928128,9
142001,C=C(C)c1nscc1O,-0.8355,90.7,-0.21849,-0.03881,0.17968,0.120364,32.922,-760.887507,-760.878726,-760.877782,-760.921953,9
142002,CC(C)c1nscc1O,0.1234,88.91,-0.2254,-0.02071,0.20469,0.143716,35.08,-762.096789,-762.087421,-762.086477,-762.131052,9
142003,CC#Cc1nscc1O,0.1522,94.4,-0.21995,-0.03787,0.18208,0.09658,29.858,-759.66405,-759.655888,-759.654944,-759.697646,9
142004,CCCc1nscc1O,0.3838,89.63,-0.22447,-0.02034,0.20413,0.144013,34.418,-762.097177,-762.087766,-762.086822,-762.132446,9
142005,CC=Cc1nsc(C)n1,-0.397,99.37,-0.22939,-0.04083,0.18856,0.131904,31.172,-741.036331,-741.027778,-741.026833,-741.070269,9
142006,C=C(C)c1nsc(C)n1,1.4654,94.43,-0.23285,-0.04888,0.18397,0.131741,31.324,-741.032451,-741.023974,-741.02303,-741.066534,9
142007,Cc1nc(C(C)C)ns1,-1.3756,92.34,-0.25581,-0.03637,0.21944,0.15496,31.392,-742.238429,-742.230194,-742.22925,-742.271458,9
142008,CC#Cc1nsc(C)n1,0.4896,97.63,-0.23883,-0.04552,0.19331,0.108079,32.149,-739.803022,-739.793428,-739.792483,-739.840995,9
142009,CCCc1nsc(C)n1,-0.9129,92.32,-0.25621,-0.03586,0.22035,0.155576,32.635,-742.237298,-742.228299,-742.227354,-742.272615,9
142010,CC=Cc1nsc(N)n1,1.4778,96.28,-0.21431,-0.02445,0.18986,0.120756,31.696,-757.090854,-757.082155,-757.081211,-757.124836,9
142011,C=C(C)c1nsc(N)n1,2.8059,91.92,-0.22037,-0.02717,0.1932,0.120695,31.851,-757.089271,-757.080687,-757.079742,-757.122998,9
142012,CC(C)c1nsc(N)n1,-1.8197,89.76,-0.22981,-0.01095,0.21886,0.14468,35.338,-758.294091,-758.284543,-758.283599,-758.328951,9
142013,CC#Cc1nsc(N)n1,-1.7864,94.48,-0.22041,-0.0271,0.19331,0.096891,30.691,-755.85758,-755.848727,-755.847783,-755.893732,9
142014,CCCc1nsc(N)n1,1.8377,90.48,-0.22935,-0.01055,0.2188,0.145123,34.636,-758.293203,-758.283708,-758.282764,-758.328588,9
142015,CC=Cc1nsc(=O)[nH]1,-4.7859,92.56,-0.22993,-0.05073,0.1792,0.109363,31.516,-776.981541,-776.972781,-776.971837,-777.015905,9
142016,C=C(C)c1nsc(=O)[nH]1,3.7896,87.77,-0.23581,-0.05379,0.18202,0.109296,31.691,-776.979864,-776.971202,-776.970258,-777.014566,9
142017,CC(C)c1nsc(=O)[nH]1,-3.9948,84.86,-0.23629,-0.00862,0.22767,0.132654,33.615,-778.185535,-778.176325,-778.175381,-778.220569,9
142018,CC#Cc1nsc(=O)[nH]1,-5.0193,90.38,-0.23406,-0.04612,0.18794,0.085724,30.392,-775.75023,-775.741441,-775.740497,-775.785859,9
142019,CCCc1nsc(=O)[nH]1,-4.2613,84.76,-0.23548,-0.01166,0.22382,0.133282,32.843,-778.183725,-778.174665,-778.173721,-778.218949,9
142020,CC=Cc1nsnc1C,2.5736,98.03,-0.2325,-0.0507,0.1818,0.132367,32.838,-741.024709,-741.01566,-741.014716,-741.059254,9
142021,C=C(C)c1nsnc1C,-1.9912,92.48,-0.23736,-0.05228,0.18508,0.13216,33.02,-741.018827,-741.009886,-741.008942,-741.053277,9
142022,Cc1nsnc1C(C)C,-1.7507,91.16,-0.2507,-0.04383,0.20687,0.155191,33.179,-742.229838,-742.220995,-742.220051,-742.263542,9
142023,CC#Cc1nsnc1C,2.7911,96.17,-0.23832,-0.05501,0.18331,0.108167,32.049,-739.79929,-739.789881,-739.788936,-739.836031,9
142024,CCCc1nsnc1C,-1.7897,91.08,-0.25049,-0.04288,0.20761,0.155693,34.493,-742.228766,-742.219147,-742.218203,-742.264478,9
142025,CC=Cc1nsnc1N,2.3483,96.19,-0.2049,-0.04833,0.15657,0.120301,31.761,-757.078294,-757.069447,-757.068503,-757.11298,9
142026,C=C(C)c1nsnc1N,2.2224,88.95,-0.22367,-0.04126,0.18241,0.121363,32.852,-757.072636,-757.063787,-757.062843,-757.106884,9
142027,CC(C)c1nsnc1N,2.2007,88.41,-0.22069,-0.03321,0.18748,0.144696,34.946,-758.282547,-758.273155,-758.27221,-758.317107,9
142028,CC#Cc1nsnc1N,3.2491,94.2,-0.2169,-0.05007,0.16683,0.097813,31.796,-755.853261,-755.844276,-755.843332,-755.888527,9
142029,CCCc1nsnc1N,-2.9159,88.23,-0.22097,-0.0358,0.18517,0.145342,34.096,-758.281114,-758.27188,-758.270935,-758.316094,9
142030,CC=Cc1ns[nH]c1=O,0.9511,94.57,-0.218,-0.05998,0.15802,0.108687,31.765,-776.955121,-776.946333,-776.945388,-776.989171,9
142031,C=C(C)c1ns[nH]c1=O,1.7492,89.02,-0.22046,-0.06924,0.15122,0.108378,29.947,-776.947777,-776.939914,-776.93897,-776.980428,9
142032,CC(C)c1ns[nH]c1=O,-1.3154,86.13,-0.22788,-0.04954,0.17834,0.131717,34.074,-778.157285,-778.14793,-778.146986,-778.192011,9
142033,CC#Cc1ns[nH]c1=O,-0.5883,92.75,-0.22315,-0.06649,0.15666,0.084581,28.919,-775.72179,-775.713647,-775.712703,-775.755616,9
142034,CCCc1ns[nH]c1=O,1.2609,85.91,-0.22812,-0.05084,0.17728,0.132223,33.37,-778.155867,-778.146582,-778.145637,-778.191156,9
142035,CC=Cc1occc1Cl,0.5506,95.44,-0.20528,-0.02868,0.1766,0.121681,31.215,-806.247801,-806.239181,-806.238237,-806.282011,9
142036,C=C(C)c1occc1Cl,0.1255,89.87,-0.21125,-0.02971,0.18154,0.121806,31.266,-806.242679,-806.234294,-806.233349,-806.276533,9
142037,CC(C)c1occc1Cl,0.0829,85.56,-0.22052,0.01041,0.23093,0.144916,33.437,-807.446583,-807.437469,-807.436525,-807.481301,9
142038,CC#Cc1occc1Cl,0.4728,92.1,-0.21229,-0.02307,0.18922,0.097879,28.187,-805.018095,-805.010267,-805.009323,-805.051728,9
142039,CCCc1occc1Cl,-0.4873,86.7,-0.2205,0.00862,0.22912,0.145246,32.781,-807.448685,-807.43956,-807.438615,-807.48423,9
142040,C=CCC1OCS1(=O)=O,2.1085,76.56,-0.26687,0.00182,0.26869,0.129834,33.366,-819.006877,-818.997497,-818.996552,-819.042424,9
142041,CC=CC1OCS1(=O)=O,2.06,82.53,-0.25436,-0.02412,0.23024,0.129483,33.903,-819.016875,-819.007288,-819.006344,-819.052343,9
142042,C=C(C)C1OCS1(=O)=O,1.5288,80.52,-0.26244,-0.02945,0.23299,0.12956,34.052,-819.01692,-819.007508,-819.006563,-819.051748,9
142043,CC(C)C1OCS1(=O)=O,1.4107,78.68,-0.2865,0.01818,0.30468,0.153017,35.953,-820.22479,-820.214861,-820.213917,-820.260145,9
142044,CC#CC1OCS1(=O)=O,2.079,81.47,-0.26314,-0.02273,0.24041,0.105551,31.012,-817.786232,-817.77737,-817.776425,-817.821162,9
142045,CCCC1OCS1(=O)=O,1.1723,79.04,-0.2897,0.01698,0.30668,0.153361,35.321,-820.223587,-820.213642,-820.212698,-820.260059,9
142046,CC=Cc1oncc1Cl,1.5505,90.51,-0.23243,-0.05208,0.18035,0.109738,30.158,-822.27022,-822.261726,-822.260782,-822.304457,9
142047,C=C(C)c1oncc1Cl,-0.5415,84.31,-0.23821,-0.05228,0.18593,0.109715,30.279,-822.265463,-822.257102,-822.256158,-822.299993,9
142048,CC(C)c1oncc1Cl,0.7949,82.14,-0.25047,-0.02038,0.23009,0.132935,32.379,-823.472771,-823.463716,-823.462772,-823.507972,9
142049,CC#Cc1oncc1Cl,-2.2925,87.41,-0.24026,-0.0493,0.19096,0.085947,27.107,-821.039379,-821.031707,-821.030763,-821.072975,9
142050,CCCc1oncc1Cl,-1.3084,82.82,-0.25034,-0.02103,0.22931,0.133386,31.682,-823.472315,-823.463326,-823.462382,-823.50797,9
142051,CC=Cc1sccc1Cl,-0.1924,108.72,-0.21227,-0.0394,0.17287,0.118286,33.138,-1129.227487,-1129.218274,-1129.21733,-1129.262966,9
142052,C=C(C)c1sccc1Cl,0.3526,102.76,-0.21985,-0.0384,0.18145,0.118282,33.217,-1129.223803,-1129.214833,-1129.213888,-1129.258763,9
142053,CC(C)c1sccc1Cl,0.5124,100.58,-0.22956,-0.01681,0.21275,0.141562,35.247,-1130.432114,-1130.422464,-1130.42152,-1130.468926,9
142054,CC#Cc1sccc1Cl,-0.2236,107.45,-0.21759,-0.03975,0.17784,0.094639,32.074,-1128.004267,-1127.995034,-1127.99409,-1128.040814,9
142055,CCCc1sccc1Cl,-0.033,101.12,-0.22887,-0.01695,0.21192,0.141991,34.629,-1130.432291,-1130.42268,-1130.421736,-1130.468553,9
142056,CC=Cc1sccc1C,-0.001,108.68,-0.1992,-0.03164,0.16756,0.154906,35.433,-708.91739,-708.907486,-708.906542,-708.953824,9
142057,C=C(C)c1sccc1C,0.1848,102.27,-0.20995,-0.02488,0.18507,0.155383,35.341,-708.912589,-708.90325,-708.902306,-708.947056,9
142058,Cc1ccsc1C(C)C,-0.1046,99.89,-0.21485,-0.00273,0.21212,0.178133,35.572,-710.118155,-710.108683,-710.107739,-710.153648,9
142059,CC#Cc1sccc1C,0.3555,106.71,-0.20657,-0.02419,0.18238,0.131567,34.317,-707.694211,-707.68442,-707.683476,-707.730745,9
142060,CCCc1sccc1C,0.2032,99.7,-0.21591,-0.00022,0.21569,0.179007,36.739,-710.117301,-710.107273,-710.106329,-710.153261,9
142061,CC=Cc1sccc1N,0.0844,104.67,-0.18555,-0.01932,0.16623,0.144933,34.789,-724.964337,-724.955116,-724.954171,-724.998531,9
142062,C=C(C)c1sccc1N,0.508,99.89,-0.18948,-0.02033,0.16915,0.144937,34.86,-724.962773,-724.953757,-724.952813,-724.996587,9
142063,CC(C)c1sccc1N,0.0135,96.66,-0.18976,0.00567,0.19543,0.167696,37.234,-726.164882,-726.155022,-726.154078,-726.199956,9
142064,CC#Cc1sccc1N,0.2827,103.87,-0.18691,-0.01772,0.16919,0.121035,34.036,-723.743191,-723.733724,-723.73278,-723.779059,9
142065,CCCc1sccc1N,0.1373,97.36,-0.19024,0.00482,0.19506,0.168121,36.612,-726.165361,-726.155467,-726.154522,-726.201066,9
142066,CC=Cc1sccc1O,0.9701,99.64,-0.19991,-0.02746,0.17245,0.132399,33.603,-744.84228,-744.833285,-744.832341,-744.876391,9
142067,C=C(C)c1sccc1O,-0.6128,95.02,-0.20437,-0.02849,0.17588,0.132412,33.616,-744.841432,-744.832639,-744.831694,-744.87518,9
142068,CC(C)c1sccc1O,-1.1975,92.48,-0.20563,-0.00088,0.20475,0.155044,36.194,-746.043182,-746.033447,-746.032503,-746.079409,9
142069,CC#Cc1sccc1O,1.194,99.14,-0.20114,-0.02514,0.176,0.108774,32.631,-743.621663,-743.612545,-743.611601,-743.656991,9
142070,CCCc1sccc1O,1.1348,92.11,-0.20542,-0.00139,0.20403,0.155726,35.464,-746.042347,-746.032759,-746.031815,-746.077643,9
142071,CC=Cc1scnc1C,1.7093,103.82,-0.21195,-0.04262,0.16933,0.143289,32.322,-724.97507,-724.966239,-724.965295,-725.009402,9
142072,C=C(C)c1scnc1C,-1.298,97.51,-0.22254,-0.03547,0.18707,0.143744,34.252,-724.970271,-724.961056,-724.960112,-725.004793,9
142073,Cc1ncsc1C(C)C,1.6325,95.99,-0.22969,-0.01568,0.21401,0.166791,36.397,-726.176539,-726.166461,-726.165516,-726.213041,9
142074,CC#Cc1scnc1C,1.8217,102.05,-0.2186,-0.03722,0.18138,0.119967,33.2,-723.751319,-723.741694,-723.74075,-723.788202,9
142075,CCCc1scnc1C,-1.5443,95.56,-0.22866,-0.01614,0.21252,0.167487,35.617,-726.175098,-726.16523,-726.164286,-726.211059,9
142076,CC=Cc1scnc1N,0.9306,101.65,-0.19047,-0.03544,0.15503,0.132993,33.96,-741.026148,-741.016878,-741.015934,-741.060791,9
142077,C=C(C)c1scnc1N,0.7932,95.51,-0.19594,-0.03287,0.16307,0.133494,33.648,-741.023888,-741.015067,-741.014123,-741.057642,9
142078,CC(C)c1scnc1N,-1.6639,92.17,-0.18689,-0.00818,0.17871,0.15545,35.096,-742.223094,-742.213655,-742.212711,-742.257533,9
142079,CC#Cc1scnc1N,-1.5083,99.45,-0.19285,-0.03126,0.16159,0.109578,32.894,-739.803502,-739.79425,-739.793306,-739.83906,9
142080,CCCc1scnc1N,-1.6411,92.27,-0.19898,-0.01568,0.1833,0.156944,35.253,-742.22576,-742.216221,-742.215277,-742.260943,9
142081,CC=Cc1scnc1O,0.0015,97.07,-0.20066,-0.04057,0.16009,0.120716,32.63,-760.906627,-760.897691,-760.896747,-760.940926,9
142082,C=C(C)c1scnc1O,-0.3747,91.64,-0.20447,-0.03886,0.16561,0.120976,32.541,-760.903185,-760.894544,-760.893599,-760.937115,9
142083,CC(C)c1scnc1O,0.0538,88.2,-0.21341,-0.02068,0.19273,0.14421,34.689,-762.106928,-762.097601,-762.096657,-762.141437,9
142084,CC#Cc1scnc1O,0.1849,95.27,-0.20601,-0.03877,0.16724,0.097163,29.51,-759.68023,-759.67215,-759.671206,-759.713767,9
142085,CCCc1scnc1O,-0.1103,88.13,-0.21292,-0.02112,0.1918,0.144598,33.992,-762.106224,-762.096925,-762.095981,-762.14166,9
142086,CC=Cc1sncc1Cl,2.6084,103.23,-0.2355,-0.05838,0.17712,0.106797,31.872,-1145.278125,-1145.269113,-1145.268168,-1145.313443,9
142087,C=C(C)c1sncc1Cl,-1.5575,98.19,-0.24139,-0.05997,0.18142,0.106759,31.958,-1145.274521,-1145.265724,-1145.26478,-1145.309803,9
142088,CC(C)c1sncc1Cl,1.785,95.98,-0.25074,-0.03798,0.21276,0.130032,32.002,-1146.482716,-1146.474174,-1146.473229,-1146.516555,9
142089,CC#Cc1sncc1Cl,2.7302,102.45,-0.24091,-0.06007,0.18084,0.083092,30.836,-1144.05391,-1144.044867,-1144.043923,-1144.09039,9
142090,CCCc1sncc1Cl,2.1541,96.51,-0.25045,-0.0379,0.21255,0.13047,33.367,-1146.482891,-1146.473454,-1146.47251,-1146.519171,9
142091,CC=Cc1sncc1C,3.0734,102.58,-0.22574,-0.04645,0.17929,0.144033,33.899,-724.967624,-724.958257,-724.957312,-725.002831,9
142092,C=C(C)c1sncc1C,-2.0379,97.26,-0.23376,-0.04561,0.18815,0.143995,34.039,-724.964905,-724.955766,-724.954822,-724.999417,9
142093,Cc1cnsc1C(C)C,2.9032,94.9,-0.24189,-0.02169,0.2202,0.167239,36.166,-726.169007,-726.159124,-726.15818,-726.204229,9
142094,CC#Cc1sncc1C,2.8994,101.39,-0.23095,-0.04683,0.18412,0.119776,29.136,-723.745562,-723.737578,-723.736634,-723.779103,9
142095,CCCc1sncc1C,2.549,95.83,-0.24156,-0.02152,0.22004,0.167267,35.614,-726.171317,-726.161258,-726.160314,-726.208029,9
142096,CC=Cc1sncc1N,2.7695,99.32,-0.20347,-0.03911,0.16436,0.133368,33.595,-741.015267,-741.006189,-741.005245,-741.049463,9
142097,C=C(C)c1sncc1N,-1.9392,93.31,-0.2104,-0.03372,0.17668,0.133015,33.986,-741.010758,-741.001623,-741.000679,-741.045042,9
142098,CC(C)c1sncc1N,-3.1261,91.82,-0.19461,-0.0117,0.18291,0.15528,35.198,-742.213782,-742.204263,-742.203318,-742.248266,9
142099,CC#Cc1sncc1N,2.7506,99.04,-0.2044,-0.03885,0.16555,0.109414,32.866,-739.793343,-739.784014,-739.78307,-739.82984,9
142100,CCCc1sncc1N,-2.3543,92.8,-0.20664,-0.0166,0.19004,0.156616,35.374,-742.21716,-742.207436,-742.206492,-742.252786,9
142101,CC=Cc1sncc1O,3.2042,96.0,-0.21687,-0.04916,0.16771,0.120044,32.972,-760.892202,-760.882955,-760.88201,-760.927708,9
142102,C=C(C)c1sncc1O,-3.0879,89.92,-0.22404,-0.04772,0.17632,0.120737,32.513,-760.890836,-760.882164,-760.881219,-760.924628,9
142103,CC(C)c1sncc1O,-3.7705,87.63,-0.22392,-0.02172,0.2022,0.143661,35.049,-762.092795,-762.08324,-762.082296,-762.127463,9
142104,CC#Cc1sncc1O,-3.8171,94.29,-0.22182,-0.04669,0.17513,0.097129,31.492,-759.670377,-759.661419,-759.660475,-759.7057,9
142105,CCCc1sncc1O,-3.5625,87.67,-0.22465,-0.02452,0.20013,0.144355,34.125,-762.093316,-762.084019,-762.083075,-762.128198,9
142106,CC=Cc1snnc1C,4.5998,98.63,-0.23753,-0.06295,0.17458,0.131449,33.393,-740.998168,-740.988823,-740.987879,-741.033505,9
142107,C=C(C)c1snnc1C,-3.8458,93.6,-0.24451,-0.06266,0.18185,0.131472,33.502,-740.995503,-740.986407,-740.985463,-741.02994,9
142108,Cc1nnsc1C(C)C,-3.8069,91.99,-0.25087,-0.04724,0.20363,0.154348,35.712,-742.202525,-742.192443,-742.191499,-742.240226,9
142109,CC#Cc1snnc1C,-4.5919,98.11,-0.24269,-0.06477,0.17792,0.107492,32.552,-739.775698,-739.766078,-739.765133,-739.812596,9
142110,CCCc1snnc1C,-3.7101,91.61,-0.25035,-0.04643,0.20392,0.155026,34.944,-742.201075,-742.191218,-742.190273,-742.237277,9
142111,CC=Cc1snnc1N,4.1814,95.89,-0.21321,-0.05848,0.15473,0.12103,32.89,-757.048975,-757.039998,-757.039054,-757.083125,9
142112,C=C(C)c1snnc1N,-3.4578,91.45,-0.21658,-0.0605,0.15608,0.121057,32.943,-757.047214,-757.038447,-757.037503,-757.081013,9
142113,CC(C)c1snnc1N,-3.558,88.77,-0.21985,-0.04381,0.17604,0.143915,35.277,-758.250991,-758.241357,-758.240413,-758.286288,9
142114,CC#Cc1snnc1N,-4.3909,95.72,-0.21331,-0.06046,0.15285,0.097085,32.228,-755.826112,-755.816932,-755.815988,-755.861661,9
142115,CCCc1snnc1N,-3.7233,89.34,-0.21827,-0.04333,0.17494,0.144398,34.624,-758.250762,-758.241181,-758.240237,-758.286295,9
142116,CC=Cc1snnc1O,3.1717,92.47,-0.22318,-0.06346,0.15972,0.108526,31.761,-776.92837,-776.919603,-776.918659,-776.962468,9
142117,C=C(C)c1snnc1O,-2.3894,87.31,-0.23035,-0.07006,0.16029,0.108295,29.931,-776.924673,-776.91692,-776.915976,-776.957047,9
142118,CC(C)c1snnc1O,2.7936,84.44,-0.23722,-0.05083,0.18639,0.131829,33.926,-778.130457,-778.121228,-778.120284,-778.164895,9
142119,CC#Cc1snnc1O,-3.1436,91.6,-0.22946,-0.06823,0.16123,0.084756,30.745,-775.70203,-775.693143,-775.692199,-775.738228,9
142120,CCCc1snnc1O,-2.5464,84.4,-0.2368,-0.05138,0.18542,0.1322,33.23,-778.12965,-778.120447,-778.119503,-778.165082,9
142121,C#CC(=C)c1cccs1,-0.2952,99.56,-0.21693,-0.05035,0.16658,0.108715,31.788,-706.468891,-706.460514,-706.45957,-706.502928,9
142122,C=CC=Cc1cccs1,-0.327,122.17,-0.19972,-0.05234,0.14738,0.133036,32.121,-707.707113,-707.698467,-707.697523,-707.741543,9
142123,C=CC(=C)c1cccs1,0.2228,101.4,-0.21704,-0.03476,0.18228,0.132979,32.28,-707.698026,-707.689545,-707.688601,-707.731857,9
142124,C=CC#Cc1cccs1,-0.4499,118.5,-0.20821,-0.05235,0.15586,0.10953,31.009,-706.47929,-706.470721,-706.469777,-706.514111,9
142125,C=CCCc1cccs1,0.0409,99.83,-0.22311,-0.00686,0.21625,0.15621,33.766,-708.900209,-708.890971,-708.890027,-708.936305,9
142126,C#CC=Cc1cccs1,1.0602,115.47,-0.2078,-0.05774,0.15006,0.108825,31.576,-706.473686,-706.465155,-706.46421,-706.507857,9
142127,C#CC#Cc1cccs1,-1.2536,116.54,-0.21825,-0.05672,0.16153,0.085769,30.279,-705.252734,-705.244609,-705.243665,-705.28629,9
142128,C#CCCc1cccs1,0.1599,93.82,-0.22314,-0.00594,0.2172,0.132388,33.022,-707.669104,-707.660218,-707.659274,-707.704423,9
142129,CC=C(C)c1cccs1,-0.5449,105.2,-0.20444,-0.02313,0.18131,0.15539,35.055,-708.912459,-708.902941,-708.901997,-708.947634,9
142130,CC=CCc1cccs1,0.8516,101.25,-0.22041,-0.0042,0.21621,0.155864,34.217,-708.905561,-708.896222,-708.895277,-708.941318,9
142131,C=C(C)Cc1cccs1,0.2048,98.59,-0.2234,-0.00677,0.21663,0.155917,34.249,-708.905607,-708.896429,-708.895485,-708.940996,9
142132,C=CC(C)c1cccs1,0.1264,97.06,-0.22454,-0.00581,0.21873,0.155893,34.375,-708.89874,-708.889565,-708.888621,-708.933686,9
142133,CC(C)=Cc1cccs1,0.6517,107.85,-0.20341,-0.02605,0.17736,0.155687,34.755,-708.91464,-708.90533,-708.904386,-708.949512,9
142134,CC(C)(C)c1cccs1,0.4193,98.78,-0.2214,-0.00309,0.21831,0.178663,37.283,-710.113802,-710.104176,-710.103232,-710.148716,9
142135,CC(C)Cc1cccs1,-0.3769,99.5,-0.22089,-0.00375,0.21714,0.179112,36.33,-710.114588,-710.104843,-710.103899,-710.150602,9
142136,C#CC(C)c1cccs1,0.2857,94.65,-0.22683,-0.0095,0.21733,0.1319,33.75,-707.668222,-707.659187,-707.658243,-707.703143,9
142137,CC#CCc1cccs1,-0.2085,97.38,-0.22348,-0.006,0.21748,0.132182,33.25,-707.678758,-707.669289,-707.668344,-707.716098,9
142138,CCC=Cc1cccs1,0.131,109.11,-0.2047,-0.03249,0.17221,0.156112,34.175,-708.912769,-708.903473,-708.902529,-708.948166,9
142139,C=C(CC)c1cccs1,0.1431,101.7,-0.21142,-0.03372,0.1777,0.156254,34.28,-708.908955,-708.899865,-708.898921,-708.943835,9
142140,CCC(C)c1cccs1,-0.431,98.53,-0.2215,-0.00432,0.21718,0.179558,36.25,-710.111973,-710.102303,-710.101359,-710.147669,9
142141,CCC#Cc1cccs1,0.4072,107.79,-0.2108,-0.0293,0.1815,0.132886,32.998,-707.687162,-707.67801,-707.677066,-707.723008,9
142142,CCCCc1cccs1,-0.4935,100.15,-0.2209,-0.00377,0.21713,0.179761,35.641,-710.112804,-710.103075,-710.102131,-710.149547,9
142143,C#CC(=C)c1ccns1,2.372,93.88,-0.24066,-0.0681,0.17256,0.097158,30.525,-722.519271,-722.511057,-722.510112,-722.553526,9
142144,C=CC=Cc1ccns1,-2.7983,114.84,-0.22146,-0.069,0.15246,0.121567,30.845,-723.758197,-723.749744,-723.748799,-723.79254,9
142145,C=CC(=C)c1ccns1,-1.9447,96.4,-0.23626,-0.04988,0.18638,0.121448,31.04,-723.749694,-723.741386,-723.740442,-723.783532,9
142146,C=CC#Cc1ccns1,2.1718,111.3,-0.23006,-0.06966,0.1604,0.098034,29.735,-722.529794,-722.521421,-722.520477,-722.564593,9
142147,C=CCCc1ccns1,2.3026,95.34,-0.25392,-0.02818,0.22574,0.144753,32.487,-724.952197,-724.943136,-724.942192,-724.988485,9
142148,C#CC=Cc1ccns1,1.9968,108.44,-0.23034,-0.07518,0.15516,0.097342,30.273,-722.523962,-722.515629,-722.514685,-722.558043,9
142149,C#CC#Cc1ccns1,-1.5244,110.29,-0.24123,-0.07557,0.16566,0.07412,29.098,-721.302504,-721.294545,-721.293601,-721.335999,9
142150,C#CCCc1ccns1,-1.7223,91.38,-0.25951,-0.03269,0.22682,0.120797,31.825,-723.721979,-723.713119,-723.712175,-723.758138,9
142151,CC=C(C)c1ccns1,-3.2076,100.38,-0.22686,-0.04384,0.18302,0.143882,33.804,-724.964908,-724.955557,-724.954613,-725.000242,9
142152,CC=CCc1ccns1,-3.2695,96.31,-0.24898,-0.02531,0.22367,0.144371,32.951,-724.95784,-724.948685,-724.94774,-724.993584,9
142153,C=C(C)Cc1ccns1,-2.5808,93.71,-0.25468,-0.0277,0.22698,0.144409,32.988,-724.957804,-724.948812,-724.947868,-724.993108,9
142154,C=CC(C)c1ccns1,-2.4136,94.19,-0.25497,-0.02891,0.22606,0.144355,33.219,-724.951497,-724.942393,-724.941449,-724.98716,9
142155,CC(C)=Cc1ccns1,-3.3952,102.36,-0.22707,-0.04498,0.18209,0.144173,33.516,-724.966723,-724.95758,-724.956635,-725.001589,9
142156,CC(C)(C)c1ccns1,-2.7465,94.02,-0.25201,-0.02279,0.22922,0.166928,34.122,-726.166369,-726.157736,-726.156791,-726.199301,9
142157,CC(C)Cc1ccns1,-2.4877,94.04,-0.25411,-0.02615,0.22796,0.167915,34.926,-726.165742,-726.156312,-726.155368,-726.201355,9
142158,C#CC(C)c1ccns1,-1.7643,89.75,-0.25624,-0.0284,0.22784,0.120371,32.481,-723.719963,-723.711111,-723.710167,-723.75488,9
142159,CC#CCc1ccns1,1.6953,92.74,-0.24815,-0.02339,0.22476,0.120429,30.093,-723.731252,-723.722797,-723.721853,-723.767003,9
142160,CCC=Cc1ccns1,3.2469,103.67,-0.22991,-0.04985,0.18006,0.144611,32.918,-724.963109,-724.953944,-724.952999,-724.99878,9
142161,C=C(CC)c1ccns1,2.6605,96.12,-0.23814,-0.05112,0.18702,0.144698,33.037,-724.960339,-724.951405,-724.950461,-724.99524,9
142162,CCC(C)c1ccns1,-2.4067,94.19,-0.25415,-0.02504,0.22911,0.167785,35.117,-726.166614,-726.157042,-726.156098,-726.202321,9
142163,CCC#Cc1ccns1,3.0213,102.41,-0.23674,-0.0494,0.18734,0.121286,29.772,-723.738489,-723.730404,-723.72946,-723.772305,9
142164,CCCCc1ccns1,-2.1624,94.43,-0.25467,-0.02612,0.22855,0.168399,34.297,-726.165817,-726.156384,-726.15544,-726.202019,9
142165,C#CC(=C)c1ccsc1,-0.1732,98.21,-0.22207,-0.04302,0.17905,0.108685,31.775,-706.467313,-706.458969,-706.458025,-706.501161,9
142166,C=CC=Cc1ccsc1,0.0418,117.76,-0.20341,-0.04629,0.15712,0.132933,32.148,-707.705589,-707.69692,-707.695976,-707.740322,9
142167,C=CC(=C)c1ccsc1,0.2851,100.83,-0.21857,-0.03027,0.1883,0.133084,32.218,-707.698146,-707.689744,-707.6888,-707.731842,9
142168,C=CC#Cc1ccsc1,-0.032,115.02,-0.21198,-0.04357,0.16841,0.109537,31.019,-706.477939,-706.469378,-706.468434,-706.512823,9
142169,C=CCCc1ccsc1,0.7734,96.05,-0.22646,-0.00508,0.22138,0.156321,33.687,-708.896838,-708.887819,-708.886875,-708.932153,9
142170,C#CC=Cc1ccsc1,-0.6298,111.73,-0.21174,-0.0517,0.16004,0.108762,31.59,-706.472284,-706.463727,-706.462782,-706.506773,9
142171,C#CC#Cc1ccsc1,-0.7678,113.11,-0.22257,-0.04668,0.17589,0.085494,30.531,-705.251889,-705.243682,-705.242738,-705.28555,9
142172,C#CCCc1ccsc1,-0.6277,93.68,-0.22816,-0.00564,0.22252,0.132446,33.035,-707.669491,-707.660661,-707.659716,-707.704473,9
142173,CC=C(C)c1ccsc1,-0.8705,103.19,-0.20989,-0.01469,0.1952,0.155399,35.045,-708.910945,-708.901438,-708.900494,-708.946204,9
142174,CC=CCc1ccsc1,-1.0806,101.42,-0.22723,-0.00633,0.2209,0.155826,34.23,-708.906038,-708.896729,-708.895785,-708.941761,9
142175,C=C(C)Cc1ccsc1,0.5363,98.63,-0.23005,-0.00783,0.22222,0.155831,34.289,-708.9064,-708.897235,-708.896291,-708.941707,9
142176,C=CC(C)c1ccsc1,0.7548,99.22,-0.22916,-0.00813,0.22103,0.155956,34.413,-708.899956,-708.890829,-708.889885,-708.934908,9
142177,CC(C)=Cc1ccsc1,0.883,105.67,-0.20853,-0.0181,0.19043,0.155676,34.739,-708.91327,-708.904007,-708.903062,-708.948078,9
142178,CC(C)(C)c1ccsc1,-0.9087,98.89,-0.22748,-0.00298,0.2245,0.17862,37.323,-710.113688,-710.104095,-710.103151,-710.148073,9
142179,CC(C)Cc1ccsc1,0.7926,99.62,-0.22612,-0.00628,0.21984,0.179181,36.285,-710.114268,-710.104617,-710.103673,-710.149845,9
142180,C#CC(C)c1ccsc1,-0.3479,94.19,-0.23148,-0.0074,0.22408,0.131906,33.769,-707.669348,-707.660382,-707.659438,-707.703841,9
142181,CC#CCc1ccsc1,-0.969,97.65,-0.23,-0.00589,0.22411,0.132181,33.275,-707.679533,-707.670104,-707.669159,-707.716541,9
142182,CCC=Cc1ccsc1,0.8798,108.07,-0.20987,-0.01796,0.19191,0.156145,34.188,-708.911395,-708.902113,-708.901169,-708.946803,9
142183,C=C(CC)c1ccsc1,0.5274,100.19,-0.21922,-0.01972,0.1995,0.156142,34.29,-708.907032,-708.897947,-708.897002,-708.941799,9
142184,CCC(C)c1ccsc1,-0.7341,98.64,-0.22599,-0.00695,0.21904,0.17928,36.333,-710.112954,-710.103225,-710.102281,-710.148903,9
142185,CCC#Cc1ccsc1,-0.8949,105.65,-0.21553,-0.02003,0.1955,0.132815,33.025,-707.685986,-707.676795,-707.675851,-707.723224,9
142186,CCCCc1ccsc1,-0.7184,99.11,-0.22721,-0.00411,0.2231,0.179699,35.625,-710.113583,-710.103937,-710.102993,-710.149865,9
142187,C#CC(=C)c1ccsn1,-0.2139,94.09,-0.23277,-0.05741,0.17536,0.097123,30.503,-722.521555,-722.51344,-722.512496,-722.555243,9
142188,C=CC=Cc1ccsn1,-0.5133,113.12,-0.21456,-0.05746,0.1571,0.121463,30.86,-723.759583,-723.751211,-723.750267,-723.79369,9
142189,C=CC(=C)c1ccsn1,-0.3495,97.03,-0.22846,-0.04378,0.18468,0.121316,31.103,-723.750432,-723.742197,-723.741253,-723.784032,9
142190,C=CC#Cc1ccsn1,0.2692,110.3,-0.22624,-0.05866,0.16758,0.097833,29.791,-722.526887,-722.518533,-722.517589,-722.561662,9
142191,C=CCCc1ccsn1,-0.1511,95.85,-0.24733,-0.02747,0.21986,0.144525,32.594,-724.95431,-724.94527,-724.944326,-724.99054,9
142192,C#CC=Cc1ccsn1,1.0224,107.19,-0.22378,-0.06382,0.15996,0.097298,30.269,-722.525958,-722.517738,-722.516794,-722.559689,9
142193,C#CC#Cc1ccsn1,-0.6842,108.56,-0.23744,-0.06369,0.17375,0.073974,29.096,-721.299559,-721.291632,-721.290688,-721.333033,9
142194,C#CCCc1ccsn1,0.6189,91.9,-0.25276,-0.0322,0.22056,0.120585,31.93,-723.724237,-723.715404,-723.71446,-723.760568,9
142195,CC=C(C)c1ccsn1,-0.8146,101.01,-0.2213,-0.03236,0.18894,0.143752,33.919,-724.967164,-724.957801,-724.956857,-725.002908,9
142196,CC=CCc1ccsn1,-1.3196,97.24,-0.24182,-0.02619,0.21563,0.144143,33.074,-724.960365,-724.951247,-724.950303,-724.996065,9
142197,C=C(C)Cc1ccsn1,-0.4909,94.45,-0.24756,-0.0278,0.21976,0.144114,33.146,-724.960635,-724.951642,-724.950698,-724.996048,9
142198,C=CC(C)c1ccsn1,0.4237,95.18,-0.24658,-0.02766,0.21892,0.144094,33.334,-724.954693,-724.945668,-724.944724,-724.989943,9
142199,CC(C)=Cc1ccsn1,-0.1083,103.63,-0.21854,-0.03951,0.17903,0.143876,33.651,-724.968907,-724.959679,-724.958735,-725.004203,9
142200,CC(C)(C)c1ccsn1,-0.2836,94.93,-0.24761,-0.02359,0.22402,0.166695,36.304,-726.168629,-726.159095,-726.158151,-726.203381,9
142201,CC(C)Cc1ccsn1,0.0445,95.32,-0.24876,-0.02773,0.22103,0.167479,35.136,-726.169028,-726.159513,-726.158568,-726.20492,9
142202,C#CC(C)c1ccsn1,0.3456,90.48,-0.25252,-0.03105,0.22147,0.120233,32.602,-723.723604,-723.714781,-723.713836,-723.758506,9
142203,CC#CCc1ccsn1,-1.3742,93.43,-0.24546,-0.02733,0.21813,0.1204,32.138,-723.734057,-723.724776,-723.723831,-723.771998,9
142204,CCC=Cc1ccsn1,1.0927,103.48,-0.22587,-0.03602,0.18985,0.144525,32.99,-724.964722,-724.955653,-724.954709,-724.99995,9
142205,C=C(CC)c1ccsn1,-0.5652,97.21,-0.23166,-0.03919,0.19247,0.144633,33.11,-724.962382,-724.953509,-724.952564,-724.997148,9
142206,CCC(C)c1ccsn1,0.0323,94.48,-0.24759,-0.02456,0.22303,0.16775,35.138,-726.166613,-726.157115,-726.15617,-726.202119,9
142207,CCC#Cc1ccsn1,-1.0077,101.39,-0.23197,-0.03946,0.19251,0.121128,31.808,-723.73565,-723.726697,-723.725753,-723.771587,9
142208,CCCCc1ccsn1,0.1433,94.87,-0.24887,-0.02763,0.22124,0.168052,34.427,-726.167445,-726.15796,-726.157016,-726.204456,9
142209,C#CC(=C)c1cncs1,-0.6277,94.58,-0.232,-0.06103,0.17097,0.097254,30.603,-722.523045,-722.514848,-722.513904,-722.556843,9
142210,C=CC=Cc1cncs1,-1.3492,115.08,-0.21269,-0.0625,0.15019,0.121565,30.947,-723.763091,-723.754666,-723.753722,-723.797205,9
142211,C=CC(=C)c1cncs1,1.3815,96.52,-0.23206,-0.04361,0.18845,0.121508,31.103,-723.753048,-723.74472,-723.743776,-723.786883,9
142212,C=CC#Cc1cncs1,-1.2799,112.07,-0.22105,-0.06281,0.15824,0.098053,29.832,-722.533237,-722.524841,-722.523896,-722.568032,9
142213,C=CCCc1cncs1,1.4192,95.78,-0.24006,-0.02413,0.21593,0.144838,32.562,-724.955598,-724.946565,-724.945621,-724.991321,9
142214,C#CC=Cc1cncs1,-0.0113,108.88,-0.22145,-0.06861,0.15284,0.097369,30.382,-722.529233,-722.520942,-722.519998,-722.563033,9
142215,C#CC#Cc1cncs1,0.4819,110.74,-0.23179,-0.06822,0.16357,0.074138,29.206,-721.306257,-721.298266,-721.297322,-721.339783,9
142216,C#CCCc1cncs1,1.6518,89.57,-0.24014,-0.02229,0.21785,0.121025,31.788,-723.724654,-723.715971,-723.715027,-723.759626,9
142217,CC=C(C)c1cncs1,1.7816,99.99,-0.21951,-0.03408,0.18543,0.143935,33.877,-724.967513,-724.958149,-724.957205,-725.002632,9
142218,CC=CCc1cncs1,2.0968,96.62,-0.23877,-0.02151,0.21726,0.144467,32.998,-724.961571,-724.952428,-724.951484,-724.997155,9
142219,C=C(C)Cc1cncs1,-1.4905,93.97,-0.24259,-0.02426,0.21833,0.144489,33.048,-724.961578,-724.952586,-724.951642,-724.996739,9
142220,C=CC(C)c1cncs1,1.7286,94.5,-0.24115,-0.02283,0.21832,0.144608,33.204,-724.955019,-724.946034,-724.94509,-724.989912,9
142221,CC(C)=Cc1cncs1,1.7697,102.29,-0.21836,-0.0371,0.18126,0.144186,33.603,-724.969699,-724.960548,-724.959604,-725.004552,9
142222,CC(C)(C)c1cncs1,1.7492,94.36,-0.23958,-0.02001,0.21957,0.167244,36.1,-726.169468,-726.16002,-726.159076,-726.204095,9
142223,CC(C)Cc1cncs1,1.6167,94.44,-0.23897,-0.02206,0.21691,0.167968,35.017,-726.168712,-726.15926,-726.158315,-726.204204,9
142224,C#CC(C)c1cncs1,-1.3777,90.17,-0.24577,-0.02654,0.21923,0.120495,32.54,-723.723242,-723.714387,-723.713442,-723.757986,9
142225,CC#CCc1cncs1,1.9065,92.93,-0.2423,-0.02359,0.21871,0.120747,30.054,-723.734003,-723.725617,-723.724673,-723.768951,9
142226,CCC=Cc1cncs1,-1.6774,103.6,-0.21974,-0.04182,0.17792,0.144587,33.031,-724.965507,-724.956304,-724.95536,-725.001275,9
142227,C=C(CC)c1cncs1,-1.4696,96.49,-0.22897,-0.03981,0.18916,0.144683,33.124,-724.962858,-724.953898,-724.952954,-724.997565,9
142228,CCC(C)c1cncs1,1.4813,94.39,-0.23833,-0.01996,0.21837,0.167863,35.176,-726.168379,-726.158761,-726.157817,-726.204451,9
142229,CCC#Cc1cncs1,1.9628,102.78,-0.22577,-0.04298,0.18279,0.121393,31.837,-723.741612,-723.732625,-723.731681,-723.777417,9
142230,CCCCc1cncs1,-1.6349,95.19,-0.23865,-0.02128,0.21737,0.168331,34.448,-726.168052,-726.158531,-726.157586,-726.20452,9
142231,C#CC(=C)c1cnns1,-3.5648,90.28,-0.25416,-0.08448,0.16968,0.084754,29.943,-738.546582,-738.538436,-738.537492,-738.580441,9
142232,C=CC=Cc1cnns1,-4.4296,110.57,-0.23353,-0.08321,0.15032,0.109116,30.294,-739.785488,-739.777037,-739.776093,-739.820111,9
142233,C=CC(=C)c1cnns1,-3.8464,92.67,-0.24805,-0.06573,0.18232,0.109004,30.47,-739.777694,-739.769412,-739.768468,-739.8116,9
142234,C=CC#Cc1cnns1,4.356,107.42,-0.2426,-0.08576,0.15684,0.085585,29.166,-738.556803,-738.548473,-738.547529,-738.591612,9
142235,C=CCCc1cnns1,3.4867,88.64,-0.2551,-0.05177,0.20333,0.132436,31.847,-740.979988,-740.971088,-740.970143,-741.015848,9
142236,C#CC=Cc1cnns1,-3.7086,104.18,-0.24339,-0.09152,0.15187,0.084888,29.715,-738.552433,-738.544184,-738.54324,-738.586284,9
142237,C#CC#Cc1cnns1,-1.5359,106.5,-0.25422,-0.09289,0.16133,0.061816,28.367,-737.328802,-737.320943,-737.319998,-737.362232,9
142238,C#CCCc1cnns1,-3.2326,85.11,-0.25712,-0.05465,0.20247,0.108551,31.165,-739.749365,-739.740704,-739.73976,-739.784638,9
142239,CC=C(C)c1cnns1,-4.7351,96.57,-0.24007,-0.06136,0.17871,0.131484,33.225,-740.993064,-740.983769,-740.982824,-741.028237,9
142240,CC=CCc1cnns1,-4.0463,92.8,-0.25241,-0.05092,0.20149,0.13198,32.371,-740.986505,-740.977408,-740.976464,-741.022203,9
142241,C=C(C)Cc1cnns1,3.6619,90.29,-0.25617,-0.05284,0.20333,0.131946,32.478,-740.985625,-740.976652,-740.975708,-741.020956,9
142242,C=CC(C)c1cnns1,-4.1184,90.61,-0.25372,-0.05216,0.20156,0.132058,32.579,-740.980019,-740.971059,-740.970115,-741.01523,9
142243,CC(C)=Cc1cnns1,4.7925,98.37,-0.2399,-0.06284,0.17706,0.131728,32.966,-740.994929,-740.985826,-740.984881,-741.029787,9
142244,CC(C)(C)c1cnns1,4.3292,90.59,-0.25423,-0.05003,0.2042,0.154769,35.456,-742.19503,-742.185619,-742.184675,-742.229876,9
142245,CC(C)Cc1cnns1,-4.1519,91.39,-0.25471,-0.05051,0.2042,0.155357,34.441,-742.195037,-742.185553,-742.184609,-742.231117,9
142246,C#CC(C)c1cnns1,-3.6185,86.33,-0.25918,-0.0567,0.20248,0.108057,31.926,-739.747776,-739.738994,-739.73805,-739.782433,9
142247,CC#CCc1cnns1,3.8596,89.15,-0.25387,-0.0521,0.20177,0.108202,31.443,-739.758666,-739.749395,-739.748451,-739.796307,9
142248,CCC=Cc1cnns1,-4.7519,99.76,-0.2436,-0.06754,0.17606,0.132146,32.372,-740.990756,-740.981587,-740.980643,-741.026998,9
142249,C=C(CC)c1cnns1,4.0015,92.67,-0.25138,-0.06649,0.18489,0.1322,32.489,-740.987686,-740.978778,-740.977834,-741.022428,9
142250,CCC(C)c1cnns1,4.1375,90.62,-0.25428,-0.04947,0.20481,0.155381,34.565,-742.194152,-742.184582,-742.183638,-742.229991,9
142251,CCC#Cc1cnns1,-4.835,98.85,-0.25085,-0.07023,0.18062,0.108886,31.176,-739.765888,-739.756943,-739.755999,-739.802375,9
142252,CCCCc1cnns1,-4.3219,92.11,-0.25493,-0.0511,0.20383,0.155943,33.809,-742.193527,-742.184058,-742.183114,-742.229758,9
142253,C#CC(=C)c1cnsc1,-2.0727,93.9,-0.2345,-0.04927,0.18523,0.097162,30.517,-722.519116,-722.510957,-722.510013,-722.553161,9
142254,C=CC=Cc1cnsc1,-2.1616,112.63,-0.21535,-0.05766,0.15769,0.121406,30.884,-723.756701,-723.748253,-723.747308,-723.791107,9
142255,C=CC(=C)c1cnsc1,2.2511,96.97,-0.23042,-0.04401,0.18641,0.121244,31.106,-723.74783,-723.739515,-723.738571,-723.781777,9
142256,C=CC#Cc1cnsc1,1.758,109.81,-0.22376,-0.0553,0.16846,0.097902,29.803,-722.528483,-722.520102,-722.519158,-722.563301,9
142257,C=CCCc1cnsc1,-2.0015,95.35,-0.24738,-0.02829,0.21909,0.14461,32.517,-724.951138,-724.942109,-724.941165,-724.987062,9
142258,C#CC=Cc1cnsc1,1.4456,106.69,-0.22418,-0.06364,0.16054,0.097225,30.309,-722.522981,-722.514658,-722.513714,-722.557083,9
142259,C#CC#Cc1cnsc1,-1.1213,108.13,-0.23498,-0.06004,0.17494,0.073922,29.237,-721.301837,-721.293842,-721.292898,-721.335374,9
142260,C#CCCc1cnsc1,2.3554,88.6,-0.2496,-0.0284,0.2212,0.120857,31.743,-723.720856,-723.712194,-723.71125,-723.756013,9
142261,CC=C(C)c1cnsc1,-2.7529,98.77,-0.22239,-0.03372,0.18867,0.143877,33.78,-724.962279,-724.952984,-724.95204,-724.997411,9
142262,CC=CCc1cnsc1,2.0088,96.88,-0.24208,-0.02713,0.21495,0.144255,32.984,-724.95703,-724.947893,-724.946949,-724.992853,9
142263,C=C(C)Cc1cnsc1,-1.7481,94.09,-0.24819,-0.02895,0.21924,0.144249,33.048,-724.957142,-724.94815,-724.947206,-724.992496,9
142264,C=CC(C)c1cnsc1,-2.1472,94.59,-0.24824,-0.02911,0.21913,0.144274,33.252,-724.950287,-724.941242,-724.940298,-724.985359,9
142265,CC(C)=Cc1cnsc1,-2.4039,101.64,-0.22117,-0.03366,0.18751,0.144078,33.542,-724.964192,-724.955082,-724.954138,-724.998977,9
142266,CC(C)(C)c1cnsc1,-2.5399,94.32,-0.24679,-0.02496,0.22183,0.166999,36.095,-726.165113,-726.155682,-726.154737,-726.199511,9
142267,CC(C)Cc1cnsc1,2.3737,95.03,-0.24762,-0.02834,0.21928,0.167564,35.04,-726.165883,-726.156371,-726.155427,-726.201802,9
142268,C#CC(C)c1cnsc1,-2.3538,89.61,-0.2517,-0.02973,0.22197,0.120338,32.496,-723.720198,-723.711408,-723.710464,-723.754729,9
142269,CC#CCc1cnsc1,1.8407,93.12,-0.24516,-0.02792,0.21724,0.1206,32.029,-723.730288,-723.721032,-723.720088,-723.767367,9
142270,CCC=Cc1cnsc1,-2.762,102.44,-0.22357,-0.04158,0.18199,0.144467,32.936,-724.961482,-724.952328,-724.951384,-724.997255,9
142271,C=C(CC)c1cnsc1,-2.3267,96.29,-0.23117,-0.03659,0.19458,0.144709,33.016,-724.958657,-724.949789,-724.948844,-724.993372,9
142272,CCC(C)c1cnsc1,-2.5667,93.96,-0.24665,-0.02547,0.22118,0.167929,34.989,-726.163172,-726.153728,-726.152784,-726.198573,9
142273,CCC#Cc1cnsc1,-2.4893,100.84,-0.22939,-0.03816,0.19123,0.121243,31.792,-723.736915,-723.727946,-723.727002,-723.772832,9
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142275,C#CC(=C)c1cnsn1,-1.3254,89.9,-0.24313,-0.06635,0.17678,0.085443,29.39,-738.570627,-738.562626,-738.561682,-738.604806,9
142276,C=CC=Cc1cnsn1,1.8771,108.5,-0.22496,-0.07241,0.15255,0.109928,29.65,-739.812428,-739.804243,-739.803299,-739.846404,9
142277,C=CC(=C)c1cnsn1,1.8599,92.48,-0.23766,-0.06239,0.17527,0.109754,29.907,-739.803027,-739.794959,-739.794015,-739.836587,9
142278,C=CC#Cc1cnsn1,-2.1707,105.7,-0.23651,-0.07426,0.16225,0.086279,28.587,-738.57941,-738.571241,-738.570297,-738.614074,9
142279,C=CCCc1cnsn1,1.6798,91.29,-0.25698,-0.05349,0.20349,0.133043,31.344,-741.006997,-740.998156,-740.997212,-741.043011,9
142280,C#CC=Cc1cnsn1,-1.5627,102.85,-0.23655,-0.07524,0.16131,0.085671,29.14,-738.577453,-738.569369,-738.568425,-738.611196,9
142281,C#CC#Cc1cnsn1,-1.3679,104.04,-0.24801,-0.08067,0.16734,0.062498,27.805,-737.351422,-737.343712,-737.342768,-737.384746,9
142282,C#CCCc1cnsn1,1.7725,84.56,-0.26204,-0.05167,0.21037,0.109282,30.596,-739.776752,-739.768286,-739.767342,-739.811684,9
142283,CC=C(C)c1cnsn1,-2.5502,96.49,-0.23183,-0.05203,0.1798,0.13219,32.726,-741.020264,-741.011074,-741.01013,-741.055848,9
142284,CC=CCc1cnsn1,2.0095,91.82,-0.25041,-0.05026,0.20015,0.132585,31.867,-741.01157,-741.002582,-741.001638,-741.04764,9
142285,C=C(C)Cc1cnsn1,1.5358,89.59,-0.2538,-0.05416,0.19964,0.132553,31.898,-741.011264,-741.002425,-741.001481,-741.047031,9
142286,C=CC(C)c1cnsn1,-1.497,89.3,-0.25917,-0.05372,0.20545,0.132738,31.95,-741.004632,-740.995801,-740.994856,-741.040918,9
142287,CC(C)=Cc1cnsn1,-2.3595,99.04,-0.22948,-0.05872,0.17076,0.132327,32.459,-741.022373,-741.013322,-741.012378,-741.057456,9
142288,CC(C)(C)c1cnsn1,1.9709,89.94,-0.26154,-0.05141,0.21013,0.155396,34.913,-742.221263,-742.211996,-742.211051,-742.256079,9
142289,CC(C)Cc1cnsn1,2.0398,90.83,-0.26049,-0.05003,0.21046,0.155985,33.921,-742.221878,-742.21256,-742.211616,-742.257576,9
142290,C#CC(C)c1cnsn1,1.7302,85.67,-0.2647,-0.05588,0.20882,0.108733,31.35,-739.775626,-739.767001,-739.766057,-739.810386,9
142291,CC#CCc1cnsn1,-2.4323,88.57,-0.2556,-0.05273,0.20287,0.10885,30.929,-739.786384,-739.777284,-739.77634,-739.823994,9
142292,CCC=Cc1cnsn1,-2.2657,98.46,-0.23502,-0.06047,0.17455,0.133009,31.712,-741.017616,-741.00874,-741.007796,-741.052731,9
142293,C=C(CC)c1cnsn1,-1.5845,92.57,-0.24274,-0.05869,0.18405,0.133053,31.926,-741.015018,-741.006303,-741.005358,-741.049766,9
142294,CCC(C)c1cnsn1,2.1565,90.24,-0.26037,-0.0493,0.21107,0.156089,34.023,-742.220755,-742.211376,-742.210432,-742.256254,9
142295,CCC#Cc1cnsn1,-2.6605,97.2,-0.24399,-0.06122,0.18277,0.109594,30.592,-739.788557,-739.779776,-739.778832,-739.824849,9
142296,CCCCc1cnsn1,2.0592,91.72,-0.26034,-0.05009,0.21025,0.156444,33.306,-742.221157,-742.211763,-742.210819,-742.257848,9
142297,C#CC(=C)c1cscn1,-0.4011,94.87,-0.2272,-0.04204,0.18516,0.097257,30.567,-722.527196,-722.519095,-722.518151,-722.560595,9
142298,C=CC=Cc1cscn1,0.1979,113.11,-0.21012,-0.05303,0.15709,0.121348,31.027,-723.762408,-723.753937,-723.752993,-723.796843,9
142299,C=CC(=C)c1cscn1,0.6595,97.05,-0.22449,-0.03659,0.1879,0.12138,31.156,-723.754065,-723.745789,-723.744845,-723.787837,9
142300,C=CC#Cc1cscn1,-0.4942,110.71,-0.21865,-0.05064,0.16801,0.09789,29.871,-722.531095,-722.522717,-722.521773,-722.565869,9
142301,C=CCCc1cscn1,-0.3335,93.35,-0.23693,-0.02165,0.21528,0.1447,32.578,-724.956219,-724.947303,-724.946359,-724.991688,9
142302,C#CC=Cc1cscn1,-0.9304,107.2,-0.21882,-0.05889,0.15993,0.097169,30.456,-722.528567,-722.520217,-722.519273,-722.562722,9
142303,C#CC#Cc1cscn1,1.1466,108.65,-0.23013,-0.05538,0.17475,0.073974,29.243,-721.304144,-721.29617,-721.295226,-721.33765,9
142304,C#CCCc1cscn1,0.5775,89.35,-0.24006,-0.02418,0.21588,0.120712,31.947,-723.72521,-723.716483,-723.715539,-723.760567,9
142305,CC=C(C)c1cscn1,-0.1603,101.53,-0.21273,-0.0247,0.18803,0.144072,33.833,-724.971723,-724.962514,-724.96157,-725.00638,9
142306,CC=CCc1cscn1,-0.1327,97.38,-0.23611,-0.02218,0.21393,0.144206,33.125,-724.962712,-724.953546,-724.952602,-724.998429,9
142307,C=C(C)Cc1cscn1,0.4877,94.76,-0.24188,-0.02442,0.21746,0.144178,33.184,-724.962792,-724.953765,-724.952821,-724.998356,9
142308,C=CC(C)c1cscn1,0.4173,95.47,-0.2409,-0.02451,0.21639,0.144212,33.409,-724.958415,-724.949343,-724.948399,-724.993374,9
142309,CC(C)=Cc1cscn1,-0.1167,104.78,-0.2103,-0.02755,0.18275,0.144104,33.665,-724.972623,-724.963465,-724.962521,-725.007399,9
142310,CC(C)(C)c1cscn1,0.0562,95.2,-0.23982,-0.02078,0.21904,0.167045,36.208,-726.173168,-726.16375,-726.162806,-726.207396,9
142311,CC(C)Cc1cscn1,-0.1614,95.03,-0.23936,-0.02257,0.21679,0.167645,35.142,-726.171252,-726.161752,-726.160808,-726.207114,9
142312,C#CC(C)c1cscn1,0.1633,90.23,-0.24423,-0.02505,0.21918,0.120414,32.605,-723.727916,-723.719159,-723.718215,-723.762156,9
142313,CC#CCc1cscn1,-0.1719,93.74,-0.24026,-0.02412,0.21614,0.120565,32.151,-723.735841,-723.726545,-723.725601,-723.773516,9
142314,CCC=Cc1cscn1,0.043,104.23,-0.21559,-0.02739,0.1882,0.144687,32.985,-724.969543,-724.960501,-724.959556,-725.004572,9
142315,C=C(CC)c1cscn1,-0.0019,97.72,-0.22185,-0.03044,0.19141,0.14483,33.079,-724.965848,-724.95703,-724.956086,-725.000142,9
142316,CCC(C)c1cscn1,-0.3755,95.54,-0.23937,-0.02264,0.21673,0.167892,35.186,-726.169838,-726.160334,-726.15939,-726.205049,9
142317,CCC#Cc1cscn1,-0.2716,101.68,-0.22386,-0.03274,0.19112,0.121173,31.882,-723.739648,-723.73064,-723.729696,-723.776341,9
142318,CCCCc1cscn1,-0.1194,95.34,-0.23933,-0.02153,0.2178,0.168223,34.471,-726.171735,-726.16229,-726.161346,-726.207749,9
142319,C#CC(=C)c1csnn1,0.2698,91.11,-0.23977,-0.07072,0.16905,0.08436,28.095,-738.544997,-738.537716,-738.536771,-738.577127,9
142320,C=CC=Cc1csnn1,-0.796,110.61,-0.22087,-0.06159,0.15928,0.109016,30.371,-739.788256,-739.779909,-739.778965,-739.822253,9
142321,C=CC(=C)c1csnn1,0.7582,93.62,-0.23501,-0.06054,0.17447,0.108799,30.571,-739.778443,-739.770191,-739.769247,-739.812288,9
142322,C=CC#Cc1csnn1,1.3453,106.84,-0.23207,-0.0682,0.16387,0.085297,29.306,-738.554994,-738.546649,-738.545705,-738.58977,9
142323,C=CCCc1csnn1,-1.6894,89.18,-0.25714,-0.05204,0.2051,0.132258,31.899,-740.982234,-740.973347,-740.972402,-741.018233,9
142324,C#CC=Cc1csnn1,0.3672,104.36,-0.23042,-0.06739,0.16303,0.084813,29.786,-738.554376,-738.546175,-738.545231,-738.588034,9
142325,C#CC#Cc1csnn1,-0.8959,105.11,-0.24426,-0.07468,0.16958,0.061546,28.5,-737.327169,-737.319287,-737.318343,-737.360619,9
142326,C#CCCc1csnn1,-0.5314,88.71,-0.26201,-0.05848,0.20353,0.108273,31.325,-739.752446,-739.743721,-739.742776,-739.787506,9
142327,CC=C(C)c1csnn1,-1.7331,97.88,-0.22695,-0.05151,0.17544,0.131488,33.259,-740.995879,-740.98669,-740.985746,-741.03062,9
142328,CC=CCc1csnn1,-0.9708,93.92,-0.24601,-0.0526,0.19341,0.131677,32.519,-740.987239,-740.978102,-740.977157,-741.023126,9
142329,C=C(C)Cc1csnn1,-2.2883,90.46,-0.2557,-0.05505,0.20065,0.131746,32.501,-740.988016,-740.97908,-740.978136,-741.023292,9
142330,C=CC(C)c1csnn1,1.3068,91.72,-0.25543,-0.05343,0.202,0.131665,32.76,-740.981352,-740.972327,-740.971383,-741.01676,9
142331,CC(C)=Cc1csnn1,-2.7874,98.31,-0.22948,-0.05522,0.17426,0.131526,33.041,-740.995419,-740.986338,-740.985394,-741.030272,9
142332,CC(C)(C)c1csnn1,1.6287,91.36,-0.25623,-0.05355,0.20268,0.154293,33.609,-742.195638,-742.187072,-742.186127,-742.228594,9
142333,CC(C)Cc1csnn1,1.417,91.41,-0.25775,-0.0534,0.20435,0.155219,34.478,-742.196101,-742.186687,-742.185743,-742.231717,9
142334,C#CC(C)c1csnn1,1.9938,86.62,-0.26189,-0.0563,0.20559,0.10789,31.954,-739.751895,-739.743175,-739.742231,-739.786229,9
142335,CC#CCc1csnn1,-3.4328,89.21,-0.25584,-0.05313,0.20271,0.108012,31.54,-739.762554,-739.753345,-739.752401,-739.799578,9
142336,CCC=Cc1csnn1,-2.5762,99.22,-0.23385,-0.05931,0.17454,0.13194,32.455,-740.99205,-740.982949,-740.982005,-741.027573,9
142337,C=C(CC)c1csnn1,2.1516,94.02,-0.23722,-0.05629,0.18093,0.132206,32.527,-740.989796,-740.980985,-740.98004,-741.024203,9
142338,CCC(C)c1csnn1,-1.8621,91.14,-0.25688,-0.0517,0.20518,0.155357,34.533,-742.195126,-742.185691,-742.184747,-742.230516,9
142339,CCC#Cc1csnn1,2.0054,98.31,-0.24007,-0.05949,0.18058,0.108628,31.29,-739.764019,-739.755071,-739.754127,-739.800435,9
142340,CCCCc1csnn1,0.7355,92.22,-0.25806,-0.05359,0.20447,0.155626,33.886,-742.195567,-742.186119,-742.185174,-742.231952,9
142341,C#CC(=C)c1nccs1,-0.2198,95.91,-0.22843,-0.06014,0.16829,0.097174,30.609,-722.526627,-722.518459,-722.517515,-722.560164,9
142342,C=CC=Cc1nccs1,-0.3349,117.95,-0.21164,-0.06326,0.14838,0.121647,30.931,-723.765627,-723.757227,-723.756283,-723.799666,9
142343,C=CC(=C)c1nccs1,-0.1513,98.12,-0.22402,-0.04851,0.17551,0.121392,31.207,-723.754658,-723.746348,-723.745404,-723.788402,9
142344,C=CC#Cc1nccs1,-0.0024,113.01,-0.2224,-0.06636,0.15604,0.09795,29.848,-722.532069,-722.523698,-722.522754,-722.56678,9
142345,C=CCCc1nccs1,0.4179,96.19,-0.23876,-0.02143,0.21733,0.144726,32.663,-724.95886,-724.949789,-724.948845,-724.994967,9
142346,C#CC=Cc1nccs1,1.0242,111.41,-0.22025,-0.06958,0.15067,0.097423,30.355,-722.53175,-722.523493,-722.522549,-722.565468,9
142347,C#CC#Cc1nccs1,0.8543,111.83,-0.23265,-0.07201,0.16064,0.073964,29.244,-721.304385,-721.296398,-721.295453,-721.337917,9
142348,C#CCCc1nccs1,0.4007,89.12,-0.24016,-0.02322,0.21694,0.120821,31.946,-723.726869,-723.71814,-723.717196,-723.762241,9
142349,CC=C(C)c1nccs1,0.3371,102.67,-0.21449,-0.03946,0.17503,0.143896,33.937,-724.972776,-724.963448,-724.962504,-725.007756,9
142350,CC=CCc1nccs1,0.1045,97.01,-0.23665,-0.02137,0.21528,0.144221,33.196,-724.963402,-724.954168,-724.953224,-724.999632,9
142351,C=C(C)Cc1nccs1,-0.026,94.32,-0.23878,-0.02244,0.21634,0.144291,33.196,-724.964825,-724.9558,-724.954856,-725.000277,9
142352,C=CC(C)c1nccs1,0.4016,93.21,-0.24051,-0.0211,0.21941,0.144356,33.326,-724.957404,-724.948313,-724.947369,-724.992566,9
142353,CC(C)=Cc1nccs1,-0.2192,106.21,-0.21378,-0.042,0.17178,0.144073,33.726,-724.975493,-724.966248,-724.965303,-725.010482,9
142354,CC(C)(C)c1nccs1,0.0679,95.02,-0.23714,-0.01714,0.22,0.166886,36.332,-726.174091,-726.164506,-726.163561,-726.2094,9
142355,CC(C)Cc1nccs1,-0.2139,94.91,-0.23814,-0.02014,0.218,0.167873,35.117,-726.172353,-726.162897,-726.161953,-726.207853,9
142356,C#CC(C)c1nccs1,0.7423,90.76,-0.24348,-0.02655,0.21693,0.120387,32.677,-723.725579,-723.716664,-723.71572,-723.761134,9
142357,CC#CCc1nccs1,1.0742,93.18,-0.23721,-0.01785,0.21936,0.120402,30.259,-723.738361,-723.729907,-723.728963,-723.773828,9
142358,CCC=Cc1nccs1,-0.1768,105.8,-0.21792,-0.04381,0.17411,0.144681,33.024,-724.970434,-724.961324,-724.960379,-725.005662,9
142359,C=C(CC)c1nccs1,0.0614,98.53,-0.22318,-0.04622,0.17696,0.144587,33.215,-724.966278,-724.957335,-724.956391,-725.00095,9
142360,CCC(C)c1nccs1,-0.0682,94.61,-0.23671,-0.0176,0.21911,0.167833,35.234,-726.171108,-726.161544,-726.1606,-726.20705,9
142361,CCC#Cc1nccs1,0.5561,103.55,-0.22625,-0.04512,0.18113,0.12124,31.875,-723.740789,-723.731797,-723.730853,-723.776887,9
142362,CCCCc1nccs1,0.0604,96.62,-0.23718,-0.01841,0.21877,0.168205,34.589,-726.17307,-726.163474,-726.16253,-726.209635,9
142363,C#CC(=C)c1ncns1,-2.0713,90.1,-0.25149,-0.07722,0.17427,0.085759,29.304,-738.580778,-738.5728,-738.571855,-738.6142,9
142364,C=CC=Cc1ncns1,2.8234,108.48,-0.23478,-0.0823,0.15248,0.110022,29.749,-739.819352,-739.811084,-739.810139,-739.853511,9
142365,C=CC(=C)c1ncns1,1.9452,92.69,-0.24337,-0.07511,0.16826,0.109606,30.098,-739.80942,-739.80111,-739.800166,-739.845312,9
142366,C=CC#Cc1ncns1,2.7357,107.09,-0.2436,-0.0833,0.1603,0.086462,28.599,-738.585897,-738.577693,-738.576748,-738.620601,9
142367,C=CCCc1ncns1,1.6961,89.71,-0.26108,-0.04204,0.21904,0.133402,31.279,-741.01331,-741.004531,-741.003586,-741.049182,9
142368,C#CC=Cc1ncns1,2.1253,102.76,-0.24408,-0.08935,0.15473,0.085799,29.135,-738.584134,-738.575999,-738.575055,-738.618011,9
142369,C#CC#Cc1ncns1,1.9881,105.24,-0.25541,-0.09042,0.16499,0.062456,27.994,-737.357424,-737.349616,-737.348672,-737.390876,9
142370,C#CCCc1ncns1,-1.3634,87.21,-0.26882,-0.04672,0.2221,0.109368,30.691,-739.78345,-739.774812,-739.773867,-739.818772,9
142371,CC=C(C)c1ncns1,3.0351,97.05,-0.23875,-0.0576,0.18115,0.132488,32.636,-741.028525,-741.019384,-741.01844,-741.063371,9
142372,CC=CCc1ncns1,-2.2991,91.7,-0.25417,-0.04123,0.21294,0.132791,31.885,-741.019026,-741.009967,-741.009023,-741.056544,9
142373,C=C(C)Cc1ncns1,-1.7229,89.76,-0.25738,-0.04335,0.21403,0.132821,31.906,-741.017878,-741.009013,-741.008068,-741.05359,9
142374,C=CC(C)c1ncns1,-1.9716,90.17,-0.26556,-0.04273,0.22283,0.132932,32.104,-741.014044,-741.00512,-741.004176,-741.049177,9
142375,CC(C)=Cc1ncns1,-3.0216,100.22,-0.2373,-0.06004,0.17726,0.132659,32.427,-741.030745,-741.021689,-741.020745,-741.065638,9
142376,CC(C)(C)c1ncns1,2.3085,89.98,-0.26869,-0.03778,0.23091,0.155449,35.066,-742.229779,-742.220368,-742.219424,-742.264729,9
142377,CC(C)Cc1ncns1,2.1697,90.66,-0.26915,-0.03964,0.22951,0.15621,33.926,-742.229151,-742.219775,-742.218831,-742.265044,9
142378,C#CC(C)c1ncns1,-1.594,85.86,-0.27133,-0.04712,0.22421,0.108959,31.373,-739.779729,-739.771026,-739.770082,-739.814562,9
142379,CC#CCc1ncns1,2.5878,88.21,-0.2626,-0.03876,0.22384,0.108979,28.984,-739.793652,-739.785429,-739.784485,-739.828316,9
142380,CCC=Cc1ncns1,2.9509,99.76,-0.24313,-0.06196,0.18117,0.133301,31.711,-741.025361,-741.016449,-741.015505,-741.060475,9
142381,C=C(CC)c1ncns1,-1.9686,92.08,-0.25026,-0.06754,0.18272,0.133159,31.977,-741.02226,-741.013465,-741.012521,-741.057169,9
142382,CCC(C)c1ncns1,2.127,90.09,-0.26935,-0.03889,0.23046,0.156324,34.027,-742.22884,-742.219389,-742.218445,-742.264368,9
142383,CCC#Cc1ncns1,-3.1911,97.66,-0.25181,-0.06466,0.18715,0.109774,30.605,-739.79522,-739.786406,-739.785462,-739.831573,9
142384,CCCCc1ncns1,-2.3555,91.46,-0.2683,-0.03865,0.22965,0.156838,33.243,-742.22676,-742.217393,-742.216449,-742.263316,9
142385,C#CC(=C)c1ncsn1,1.12,90.31,-0.23944,-0.05815,0.18129,0.085644,29.339,-738.578775,-738.570864,-738.56992,-738.612082,9
142386,C=CC=Cc1ncsn1,0.4139,107.81,-0.22396,-0.06615,0.15781,0.109976,29.704,-739.818447,-739.810257,-739.809313,-739.852406,9
142387,C=CC(=C)c1ncsn1,-1.0592,93.9,-0.23001,-0.05425,0.17576,0.110064,29.823,-739.810512,-739.802493,-739.801549,-739.844245,9
142388,C=CC#Cc1ncsn1,-0.2974,104.94,-0.2355,-0.06741,0.16809,0.086277,28.627,-738.582261,-738.574084,-738.57314,-738.616944,9
142389,C=CCCc1ncsn1,-0.3092,88.14,-0.25383,-0.04269,0.21114,0.133116,31.351,-741.012754,-741.003971,-741.003027,-741.048927,9
142390,C#CC=Cc1ncsn1,0.7693,102.92,-0.23397,-0.06787,0.1661,0.085883,29.087,-738.585592,-738.577599,-738.576655,-738.619024,9
142391,C#CC#Cc1ncsn1,-0.4533,103.46,-0.24788,-0.07386,0.17402,0.062476,27.862,-737.354022,-737.3463,-737.345356,-737.387341,9
142392,C#CCCc1ncsn1,0.681,84.63,-0.26114,-0.04364,0.2175,0.109277,30.681,-739.783277,-739.774807,-739.773863,-739.818098,9
142393,CC=C(C)c1ncsn1,-0.2079,95.92,-0.22752,-0.04884,0.17868,0.132305,32.665,-741.026253,-741.017122,-741.016178,-741.061337,9
142394,CC=CCc1ncsn1,0.1698,92.51,-0.24491,-0.04205,0.20286,0.132652,31.927,-741.019097,-741.010146,-741.009202,-741.054651,9
142395,C=C(C)Cc1ncsn1,-0.6376,90.24,-0.24821,-0.04461,0.2036,0.13263,31.986,-741.018816,-741.009961,-741.009017,-741.054526,9
142396,C=CC(C)c1ncsn1,0.6163,88.64,-0.25717,-0.04351,0.21366,0.132559,32.162,-741.011877,-741.002954,-741.002009,-741.047203,9
142397,CC(C)=Cc1ncsn1,-0.2926,99.82,-0.22901,-0.0462,0.18281,0.132568,32.431,-741.028452,-741.01949,-741.018546,-741.063098,9
142398,CC(C)(C)c1ncsn1,0.5334,90.87,-0.267,-0.04073,0.22627,0.155264,35.143,-742.22956,-742.220215,-742.21927,-742.26401,9
142399,CC(C)Cc1ncsn1,0.3189,91.3,-0.26658,-0.04154,0.22504,0.156072,33.964,-742.229205,-742.219898,-742.218954,-742.264726,9
142400,C#CC(C)c1ncsn1,0.8164,86.65,-0.26411,-0.04747,0.21664,0.108785,31.456,-739.781232,-739.772593,-739.771649,-739.815606,9
142401,CC#CCc1ncsn1,-0.1317,89.34,-0.24785,-0.04444,0.20341,0.108993,30.952,-739.791449,-739.782367,-739.781423,-739.828526,9
142402,CCC=Cc1ncsn1,0.0503,98.23,-0.23502,-0.05246,0.18256,0.133059,31.768,-741.023702,-741.014819,-741.013874,-741.05881,9
142403,C=C(CC)c1ncsn1,0.8112,93.22,-0.24081,-0.04996,0.19085,0.133188,31.907,-741.022531,-741.013867,-741.012923,-741.056807,9
142404,CCC(C)c1ncsn1,-0.2928,90.94,-0.26676,-0.04262,0.22414,0.156339,33.993,-742.226045,-742.216714,-742.215769,-742.261346,9
142405,CCC#Cc1ncsn1,0.3183,97.09,-0.24441,-0.05271,0.1917,0.109537,30.645,-739.791548,-739.782735,-739.781791,-739.82881,9
142406,CCCCc1ncsn1,0.1937,91.14,-0.26705,-0.04293,0.22412,0.156594,33.305,-742.226802,-742.217496,-742.216552,-742.263118,9
142407,C#CC(=C)c1nncs1,-0.1897,90.29,-0.24812,-0.07433,0.17379,0.084892,29.779,-738.552106,-738.544003,-738.543059,-738.58616,9
142408,C=CC=Cc1nncs1,-0.8336,110.76,-0.22899,-0.07356,0.15543,0.109453,30.061,-739.79478,-739.786474,-739.78553,-739.82889,9
142409,C=CC(=C)c1nncs1,-1.5591,93.01,-0.24183,-0.0581,0.18373,0.109213,30.313,-739.78479,-739.776591,-739.775647,-739.818541,9
142410,C=CC#Cc1nncs1,-1.9252,106.51,-0.24151,-0.07775,0.16376,0.085702,28.997,-738.561124,-738.552856,-738.551912,-738.595874,9
142411,C=CCCc1nncs1,-0.4105,90.72,-0.25882,-0.03924,0.21958,0.132669,31.694,-740.988834,-740.979985,-740.979041,-741.024675,9
142412,C#CC=Cc1nncs1,0.3515,104.37,-0.23866,-0.08062,0.15804,0.085216,29.463,-738.560211,-738.552044,-738.551099,-738.594015,9
142413,C#CC#Cc1nncs1,-0.9572,105.6,-0.25308,-0.08422,0.16886,0.061781,28.307,-737.332691,-737.324845,-737.323901,-737.366162,9
142414,C#CCCc1nncs1,0.5433,87.88,-0.26848,-0.0432,0.22528,0.108666,31.086,-739.759098,-739.750377,-739.749433,-739.794738,9
142415,CC=C(C)c1nncs1,-2.079,96.35,-0.23843,-0.05427,0.18416,0.131695,33.099,-741.003759,-740.994477,-740.993533,-741.039082,9
142416,CC=CCc1nncs1,-2.7678,92.6,-0.25468,-0.03559,0.21909,0.132225,32.206,-740.996061,-740.987053,-740.986109,-741.031573,9
142417,C=C(C)Cc1nncs1,-1.6384,90.0,-0.25898,-0.03868,0.2203,0.132171,32.287,-740.995931,-740.987022,-740.986078,-741.031328,9
142418,C=CC(C)c1nncs1,1.5562,88.81,-0.26397,-0.03739,0.22658,0.132115,32.465,-740.988068,-740.979111,-740.978167,-741.023099,9
142419,CC(C)=Cc1nncs1,1.2495,100.47,-0.23485,-0.05348,0.18137,0.131852,32.849,-741.005575,-740.996398,-740.995454,-741.040914,9
142420,CC(C)(C)c1nncs1,-1.1866,90.72,-0.26151,-0.0343,0.22721,0.154815,35.398,-742.20475,-742.195306,-742.194362,-742.240187,9
142421,CC(C)Cc1nncs1,0.9968,90.6,-0.26253,-0.0363,0.22623,0.155682,34.241,-742.203246,-742.193884,-742.19294,-742.238972,9
142422,C#CC(C)c1nncs1,-1.7002,86.13,-0.26554,-0.0393,0.22624,0.10826,31.722,-739.757755,-739.749019,-739.748075,-739.792576,9
142423,CC#CCc1nncs1,2.9455,88.94,-0.25804,-0.03608,0.22196,0.108394,31.312,-739.768548,-739.759355,-739.758411,-739.80584,9
142424,CCC=Cc1nncs1,1.2002,100.05,-0.24027,-0.05564,0.18463,0.132493,32.151,-741.000081,-740.991061,-740.990117,-741.035419,9
142425,C=C(CC)c1nncs1,-0.1124,92.94,-0.24944,-0.06195,0.18749,0.132533,32.325,-740.99831,-740.989493,-740.988548,-741.033032,9
142426,CCC(C)c1nncs1,0.5997,90.82,-0.26163,-0.03455,0.22708,0.155683,34.38,-742.204101,-742.194597,-742.193652,-742.239977,9
142427,CCC#Cc1nncs1,2.2022,98.36,-0.25039,-0.05857,0.19182,0.109049,31.008,-739.770428,-739.761571,-739.760627,-739.806189,9
142428,CCCCc1nncs1,-1.6886,92.32,-0.26298,-0.0355,0.22748,0.156033,33.699,-742.204184,-742.194716,-742.193772,-742.2406,9
142429,C#CC(=C)c1nnns1,-4.1979,86.19,-0.26578,-0.09244,0.17334,0.072674,28.889,-754.586,-754.578044,-754.577099,-754.619536,9
142430,C=CC=Cc1nnns1,4.0278,106.11,-0.24767,-0.09324,0.15443,0.097157,29.267,-755.826148,-755.81795,-755.817005,-755.86016,9
142431,C=CC(=C)c1nnns1,-4.3469,89.87,-0.26048,-0.08659,0.17389,0.096649,29.603,-755.815791,-755.807613,-755.806669,-755.849793,9
142432,C=CC#Cc1nnns1,4.8911,102.03,-0.26059,-0.09912,0.16147,0.073355,28.215,-754.591585,-754.583417,-754.582473,-754.626282,9
142433,C=CCCc1nnns1,3.5973,87.7,-0.27148,-0.06737,0.20411,0.120213,31.006,-757.020649,-757.011776,-757.010832,-757.056881,9
142434,C#CC=Cc1nnns1,-3.5287,99.76,-0.25807,-0.10102,0.15705,0.072883,28.656,-754.590707,-754.582644,-754.5817,-754.624431,9
142435,C#CC#Cc1nnns1,-3.9662,101.31,-0.27303,-0.10691,0.16612,0.049586,27.36,-753.362205,-753.354513,-753.353569,-753.395565,9
142436,C#CCCc1nnns1,-3.0935,80.89,-0.27819,-0.06878,0.20941,0.096305,30.254,-755.788388,-755.779881,-755.778937,-755.823671,9
142437,CC=C(C)c1nnns1,-4.7928,92.19,-0.25866,-0.07868,0.17998,0.119305,32.342,-757.035178,-757.02599,-757.025046,-757.07044,9
142438,CC=CCc1nnns1,-3.7716,88.46,-0.26456,-0.06572,0.19884,0.119689,31.547,-757.02551,-757.016484,-757.01554,-757.061871,9
142439,C=C(C)Cc1nnns1,3.4217,86.45,-0.2676,-0.06852,0.19908,0.119699,31.579,-757.024366,-757.015485,-757.014541,-757.060707,9
142440,C=CC(C)c1nnns1,-3.3616,86.75,-0.27724,-0.06674,0.2105,0.119831,31.751,-757.020621,-757.011708,-757.010764,-757.055954,9
142441,CC(C)=Cc1nnns1,4.2365,96.21,-0.25613,-0.07663,0.1795,0.119497,32.075,-757.037353,-757.028264,-757.02732,-757.072603,9
142442,CC(C)(C)c1nnns1,3.7519,86.57,-0.28142,-0.06423,0.21719,0.142412,32.651,-758.235972,-758.227532,-758.226588,-758.268798,9
142443,CC(C)Cc1nnns1,-3.8168,87.28,-0.28225,-0.06629,0.21596,0.143117,33.592,-758.236141,-758.226794,-758.22585,-758.27197,9
142444,C#CC(C)c1nnns1,-4.0625,82.07,-0.27943,-0.06736,0.21207,0.095853,30.955,-755.788524,-755.779883,-755.778938,-755.823235,9
142445,CC#CCc1nnns1,-5.0274,84.99,-0.27017,-0.06384,0.20633,0.095905,30.592,-755.799762,-755.790627,-755.789683,-755.837311,9
142446,CCC=Cc1nnns1,-4.1284,95.8,-0.26307,-0.07888,0.18419,0.12017,31.374,-757.031785,-757.02287,-757.021925,-757.067007,9
142447,C=C(CC)c1nnns1,2.8559,88.56,-0.27122,-0.08631,0.18491,0.120137,31.571,-757.028793,-757.020055,-757.019111,-757.063536,9
142448,CCC(C)c1nnns1,-3.0598,86.64,-0.28167,-0.06478,0.21689,0.143417,33.582,-758.233609,-758.224232,-758.223287,-758.269444,9
142449,CCC#Cc1nnns1,-4.6463,94.3,-0.27315,-0.08388,0.18927,0.09662,30.25,-755.801492,-755.792717,-755.791772,-755.837351,9
142450,CCCCc1nnns1,-2.8573,87.01,-0.282,-0.06459,0.21741,0.143802,32.843,-758.234271,-758.224979,-758.224035,-758.270912,9
142451,C#CC(=C)c1nnsn1,-1.1759,86.52,-0.25129,-0.08297,0.16832,0.073124,28.705,-754.602905,-754.595038,-754.594094,-754.63628,9
142452,C=CC=Cc1nnsn1,1.5925,105.34,-0.23591,-0.08119,0.15472,0.097564,29.083,-755.844397,-755.836294,-755.835349,-755.878179,9
142453,C=CC(=C)c1nnsn1,1.3478,90.08,-0.24461,-0.07973,0.16488,0.097193,29.397,-755.834844,-755.826758,-755.825814,-755.868639,9
142454,C=CC#Cc1nnsn1,-1.7818,101.84,-0.24766,-0.0889,0.15876,0.073711,28.042,-754.607124,-754.599002,-754.598057,-754.641752,9
142455,C=CCCc1nnsn1,-0.9641,87.87,-0.26318,-0.07665,0.18653,0.120601,30.771,-757.038934,-757.030156,-757.029212,-757.074775,9
142456,C#CC=Cc1nnsn1,-1.3023,98.4,-0.2463,-0.09351,0.15279,0.073311,28.436,-754.608924,-754.600962,-754.600018,-754.642462,9
142457,C#CC#Cc1nnsn1,1.1586,100.04,-0.26053,-0.09643,0.1641,0.049947,27.216,-753.378049,-753.370396,-753.369452,-753.411337,9
142458,C#CCCc1nnsn1,0.8595,80.74,-0.26914,-0.07673,0.19241,0.096793,30.006,-755.807867,-755.799449,-755.798505,-755.842813,9
142459,CC=C(C)c1nnsn1,-1.8302,93.45,-0.24205,-0.07192,0.17013,0.119857,32.087,-757.053672,-757.04462,-757.043676,-757.088403,9
142460,CC=CCc1nnsn1,1.3907,88.54,-0.25417,-0.0751,0.17907,0.120187,31.266,-757.043967,-757.03507,-757.034126,-757.07963,9
142461,C=C(C)Cc1nnsn1,1.0013,86.52,-0.2571,-0.07742,0.17968,0.120149,31.334,-757.043713,-757.034937,-757.033993,-757.079251,9
142462,C=CC(C)c1nnsn1,0.9891,85.33,-0.26442,-0.07696,0.18746,0.120147,31.504,-757.036974,-757.028148,-757.027204,-757.071938,9
142463,CC(C)=Cc1nnsn1,-2.3657,95.15,-0.24279,-0.07689,0.1659,0.119878,31.89,-757.054402,-757.045406,-757.044462,-757.089373,9
142464,CC(C)(C)c1nnsn1,1.2602,87.02,-0.27569,-0.07372,0.20197,0.142787,34.5,-758.254711,-758.245418,-758.244474,-758.289226,9
142465,CC(C)Cc1nnsn1,-1.2809,86.59,-0.27796,-0.07581,0.20215,0.143646,33.279,-758.252782,-758.243548,-758.242604,-758.288389,9
142466,C#CC(C)c1nnsn1,-0.6129,82.92,-0.27177,-0.08024,0.19153,0.096271,30.799,-755.805247,-755.79666,-755.795716,-755.839744,9
142467,CC#CCc1nnsn1,1.1347,85.54,-0.25689,-0.07782,0.17907,0.096441,30.32,-755.815979,-755.806913,-755.805969,-755.853819,9
142468,CCC=Cc1nnsn1,1.8379,95.48,-0.24912,-0.07406,0.17506,0.120616,31.164,-757.050018,-757.041211,-757.040267,-757.084965,9
142469,C=C(CC)c1nnsn1,1.4785,89.46,-0.25412,-0.07792,0.1762,0.120624,31.328,-757.047266,-757.038629,-757.037685,-757.081628,9
142470,CCC(C)c1nnsn1,1.4006,86.47,-0.27661,-0.07383,0.20278,0.14365,33.409,-758.252185,-758.24285,-758.241905,-758.28791,9
142471,CCC#Cc1nnsn1,-2.1306,93.5,-0.25838,-0.08091,0.17747,0.096954,30.061,-755.816843,-755.808082,-755.807138,-755.853819,9
142472,CCCCc1nnsn1,1.3437,88.5,-0.27732,-0.07431,0.20301,0.14407,32.707,-758.253383,-758.244074,-758.24313,-758.289689,9
142473,CC=C(C)CNC(N)=S,0.559,100.02,-0.1979,0.00487,0.20277,0.178556,40.385,-743.410749,-743.399369,-743.398424,-743.449058,9
142474,CC=C[CH]C=NC(N)=S,0.6312,123.3,-0.19671,-0.02972,0.16699,0.154941,36.527,-742.217106,-742.206821,-742.205877,-742.253677,9
142475,[CH2]C(C=CC)=NC(N)=S,1.079,105.64,-0.19887,-0.03012,0.16875,0.155328,38.179,-742.203249,-742.192753,-742.191809,-742.239703,9
142476,CC=CC(C)NC(N)=S,3.3581,102.1,-0.20028,0.00237,0.20265,0.17854,40.301,-743.412004,-743.400792,-743.399848,-743.449496,9
142477,CC=CCCNC(N)=S,5.2653,102.66,-0.19581,0.0043,0.20011,0.179098,39.617,-743.41175,-743.400555,-743.399611,-743.4503,9
142478,C=C(C)[CH]C=NC(N)=S,0.464,111.48,-0.20506,-0.03391,0.17115,0.155449,38.224,-742.210394,-742.199807,-742.198863,-742.24724,9
142479,[CH2]C(=NC(N)=S)C(=C)C,-0.482,100.53,-0.2026,-0.02918,0.17342,0.155187,38.366,-742.200009,-742.189626,-742.188682,-742.235908,9
142480,C=C(C)CCNC(N)=S,-2.9942,99.12,-0.20027,0.00392,0.20419,0.179355,39.458,-743.409523,-743.398679,-743.397735,-743.447421,9
142481,C=C[C](C)C=NC(N)=S,-0.8976,111.24,-0.20293,-0.03433,0.1686,0.155366,38.324,-742.208192,-742.197479,-742.196534,-742.245201,9
142482,C[C](C)C(C)=NC(N)=S,-1.4499,102.11,-0.19849,-0.00554,0.19295,0.177461,41.451,-743.414926,-743.403288,-743.402344,-743.452591,9
142483,CC(C)=CCNC(N)=S,-3.4908,104.96,-0.19764,0.00369,0.20133,0.178549,40.318,-743.413433,-743.402089,-743.401145,-743.452006,9
142484,CC(C)(C)CNC(N)=S,2.1706,100.33,-0.20043,0.00355,0.20398,0.201579,42.777,-744.619452,-744.607899,-744.606955,-744.656933,9
142485,CC(C)[CH]C=NC(N)=S,1.0202,109.04,-0.20532,-0.01242,0.1929,0.177861,38.834,-743.416768,-743.405919,-743.404974,-743.454181,9
142486,[CH2]C(=NC(N)=S)C(C)C,-0.2274,99.93,-0.20458,-0.01817,0.18641,0.178552,40.4,-743.40696,-743.395961,-743.395017,-743.444128,9
142487,CC(C)C(C)NC(N)=S,-3.1045,100.33,-0.19957,0.00355,0.20312,0.201842,42.45,-744.619757,-744.608113,-744.607169,-744.658123,9
142488,CC(C)CCNC(N)=S,-0.2074,100.63,-0.2002,0.00381,0.20401,0.202578,41.641,-744.617794,-744.606276,-744.605331,-744.656083,9
142489,C=CCC(C)NC(N)=S,-2.0791,100.14,-0.20119,0.00109,0.20228,0.178863,39.853,-743.406238,-743.395209,-743.394265,-743.443765,9
142490,C#CCC(C)NC(N)=S,3.5828,96.05,-0.20093,0.00398,0.20491,0.155149,39.03,-742.179319,-742.168595,-742.16765,-742.216103,9
142491,CC#C[CH]C=NC(N)=S,-0.6521,113.55,-0.20288,-0.03553,0.16735,0.132234,36.893,-740.981358,-740.970579,-740.969635,-741.019673,9
142492,[CH2]C(C#CC)=NC(N)=S,3.9939,103.77,-0.20676,-0.03133,0.17543,0.131832,37.132,-740.978525,-740.967833,-740.966889,-741.017052,9
142493,CC#CC(C)NC(N)=S,0.053,97.83,-0.19586,0.00173,0.19759,0.154855,39.495,-742.177164,-742.165754,-742.164809,-742.215656,9
142494,CC#CCCNC(N)=S,-3.8044,98.67,-0.20157,0.00195,0.20352,0.155847,38.371,-742.1871,-742.175981,-742.175037,-742.226251,9
142495,CC[CH]C(C)=NC(N)=S,0.472,102.69,-0.19628,-0.01268,0.1836,0.178654,40.258,-743.409999,-743.39871,-743.397766,-743.448269,9
142496,CCC=CCNC(N)=S,2.6801,104.61,-0.20078,-0.00139,0.19939,0.179357,39.45,-743.409355,-743.398241,-743.397297,-743.448059,9
142497,C=C(CC)CNC(N)=S,2.4715,100.67,-0.20204,-0.00374,0.1983,0.179331,39.633,-743.406733,-743.395708,-743.394764,-743.444634,9
142498,CC[C](C)C=NC(N)=S,1.7753,109.3,-0.20482,-0.01634,0.18848,0.178695,40.315,-743.417904,-743.40658,-743.405636,-743.45583,9
142499,CCC(C)(C)NC(N)=S,2.0833,99.49,-0.19848,0.00167,0.20015,0.201604,42.932,-744.615634,-744.6041,-744.603156,-744.652428,9
142500,CCC(C)CNC(N)=S,-1.7325,100.41,-0.20044,0.0038,0.20424,0.202775,41.597,-744.615967,-744.604503,-744.603559,-744.653856,9
142501,CCC(CC)NC(N)=S,2.6809,100.2,-0.19929,0.00375,0.20304,0.202319,41.884,-744.619101,-744.607457,-744.606513,-744.657156,9
142502,CCC#CCNC(N)=S,3.7198,101.32,-0.20226,0.00241,0.20467,0.155521,38.71,-742.182266,-742.17098,-742.170036,-742.222239,9
142503,CCC[CH]C=NC(N)=S,-0.8258,108.06,-0.20553,-0.01291,0.19262,0.178532,38.038,-743.415206,-743.404499,-743.403555,-743.452884,9
142504,[CH2]C(CCC)=NC(N)=S,2.2918,100.67,-0.20408,-0.02056,0.18352,0.179499,39.396,-743.407609,-743.396782,-743.395838,-743.445288,9
142505,CCCC(C)NC(N)=S,1.0533,100.12,-0.19771,0.00229,0.2,0.202841,41.74,-744.611592,-744.600123,-744.599179,-744.649069,9
142506,CCCCCNC(N)=S,3.4315,101.42,-0.19895,0.00302,0.20197,0.202958,40.977,-744.617197,-744.605679,-744.604735,-744.656644,9
142507,C=CC(=CC)S(C)(=O)=O,-2.9878,90.26,-0.25198,-0.04546,0.20652,0.151471,38.436,-783.102392,-783.091653,-783.090709,-783.138695,9
142508,CC=C(C)CS(C)(=O)=O,3.837,90.35,-0.24511,0.00041,0.24552,0.174449,40.457,-784.318536,-784.307199,-784.306255,-784.355752,9
142509,C#CC(=CC)S(C)(=O)=O,2.9002,88.35,-0.25756,-0.04927,0.20829,0.127365,37.761,-781.87694,-781.866375,-781.86543,-781.912782,9
142510,CC=CC=CS(C)(=O)=O,3.7876,101.13,-0.24724,-0.05555,0.19169,0.151655,37.984,-783.112323,-783.101622,-783.100678,-783.148917,9
142511,C=C(C=CC)S(C)(=O)=O,-2.9317,92.23,-0.24504,-0.0472,0.19784,0.151656,38.231,-783.107163,-783.096603,-783.095659,-783.142889,9
142512,CC=CC(C)S(C)(=O)=O,2.9494,90.84,-0.24906,-0.00384,0.24522,0.174247,40.659,-784.31577,-784.304335,-784.303391,-784.35302,9
142513,CC=CC#CS(C)(=O)=O,4.4004,98.06,-0.25841,-0.05635,0.20206,0.1283,36.759,-781.871716,-781.860981,-781.860037,-781.909723,9
142514,CC=CCCS(C)(=O)=O,1.7271,92.12,-0.2497,0.016,0.2657,0.174867,39.705,-784.313946,-784.302647,-784.301703,-784.351939,9
142515,C=C(C)C=CS(C)(=O)=O,2.9451,92.59,-0.25421,-0.05605,0.19816,0.151398,38.201,-783.105229,-783.094557,-783.093613,-783.141858,9
142516,C=C(C)C(=C)S(C)(=O)=O,-2.8369,87.71,-0.26149,-0.03504,0.22645,0.151374,38.443,-783.10257,-783.09197,-783.091025,-783.138861,9
142517,C=C(C)C#CS(C)(=O)=O,-3.569,93.25,-0.26386,-0.0575,0.20636,0.128305,36.904,-781.869278,-781.858634,-781.85769,-781.908279,9
142518,C=C(C)CCS(C)(=O)=O,2.8801,88.53,-0.2585,0.01352,0.27202,0.174779,39.843,-784.312631,-784.301539,-784.300595,-784.349919,9
142519,C=CC=C(C)S(C)(=O)=O,2.4624,96.14,-0.2492,-0.05539,0.19381,0.151654,38.358,-783.109516,-783.098768,-783.097823,-783.145863,9
142520,C#CC=C(C)S(C)(=O)=O,2.1798,90.5,-0.25982,-0.05935,0.20047,0.127374,37.701,-781.877224,-781.866664,-781.86572,-781.913247,9
142521,C=CC(C)=CS(C)(=O)=O,2.9255,92.12,-0.25752,-0.05317,0.20435,0.151409,38.299,-783.101511,-783.090773,-783.089828,-783.138402,9
142522,C=C(C)C(C)S(C)(=O)=O,-3.6098,87.39,-0.25565,-0.00217,0.25348,0.174543,40.559,-784.312954,-784.301758,-784.300814,-784.349654,9
142523,CC(C)=C(C)S(C)(=O)=O,-3.6184,90.56,-0.259,-0.0196,0.2394,0.173867,41.354,-784.314212,-784.302489,-784.301545,-784.351859,9
142524,CC(C)=CCS(C)(=O)=O,-4.5217,91.21,-0.24808,-9e-05,0.24799,0.174248,40.487,-784.319252,-784.307876,-784.306931,-784.35683,9
142525,C=CC(C)(C)S(C)(=O)=O,-0.8088,88.65,-0.26271,-0.00522,0.25749,0.174325,41.15,-784.307945,-784.296807,-784.295863,-784.343983,9
142526,CC(C)(C)CS(C)(=O)=O,-0.8289,89.31,-0.2754,0.04523,0.32063,0.197604,42.72,-785.520986,-785.509512,-785.508567,-785.557665,9
142527,C#CC(C)(C)S(C)(=O)=O,-2.7079,85.11,-0.26616,0.0125,0.27866,0.15018,40.545,-783.079133,-783.068105,-783.06716,-783.114734,9
142528,CC(C)C=CS(C)(=O)=O,-2.7093,91.14,-0.26459,-0.0215,0.24309,0.174322,38.385,-784.306049,-784.295562,-784.294618,-784.341978,9
142529,C=C(C(C)C)S(C)(=O)=O,1.9704,87.9,-0.27655,-0.02998,0.24657,0.17522,40.258,-784.307783,-784.296923,-784.295979,-784.343448,9
142530,CC(C)C(C)S(C)(=O)=O,-0.0059,88.58,-0.27138,0.04953,0.32091,0.198052,42.544,-785.519273,-785.507628,-785.506684,-785.556178,9
142531,CC(C)C#CS(C)(=O)=O,3.7098,90.29,-0.2753,-0.01135,0.26395,0.151763,38.865,-783.075142,-783.064018,-783.063074,-783.113655,9
142532,CC(C)CCS(C)(=O)=O,-3.2758,88.7,-0.28007,0.05027,0.33034,0.198436,41.715,-785.519255,-785.50782,-785.506876,-785.556548,9
142533,C=CCC(C)S(C)(=O)=O,0.3092,88.34,-0.25818,0.01685,0.27503,0.17512,39.868,-784.308173,-784.297128,-784.296184,-784.344828,9
142534,C#CCC(C)S(C)(=O)=O,-0.7657,85.21,-0.27141,0.03458,0.30599,0.151111,39.238,-783.078804,-783.067953,-783.067009,-783.11518,9
142535,CC#CC=CS(C)(=O)=O,3.7838,97.49,-0.25459,-0.05887,0.19572,0.127764,35.066,-781.882777,-781.872807,-781.871863,-781.918683,9
142536,C=C(C#CC)S(C)(=O)=O,3.7934,90.98,-0.25327,-0.04957,0.2037,0.127683,37.378,-781.881309,-781.870492,-781.869548,-781.91888,9
142537,CC#CC(C)S(C)(=O)=O,3.8663,88.71,-0.25592,0.02044,0.27636,0.150773,39.576,-783.08999,-783.078466,-783.077522,-783.12833,9
142538,CC#CC#CS(C)(=O)=O,-4.6021,100.74,-0.26017,-0.05505,0.20512,0.105288,33.276,-780.64931,-780.639729,-780.638785,-780.685064,9
142539,CC#CCCS(C)(=O)=O,0.774,87.22,-0.24459,0.04603,0.29062,0.151292,38.683,-783.085435,-783.074136,-783.073192,-783.124325,9
142540,CCC=C(C)S(C)(=O)=O,3.1482,90.9,-0.26953,-0.01753,0.252,0.174765,40.393,-784.316335,-784.304894,-784.30395,-784.353979,9
142541,CCC=CCS(C)(=O)=O,-2.9889,92.07,-0.25192,-0.0071,0.24482,0.174892,39.755,-784.31326,-784.301982,-784.301038,-784.351302,9
142542,C=C(CC)CS(C)(=O)=O,-2.2617,87.95,-0.25608,-0.01229,0.24379,0.175003,39.811,-784.311216,-784.300127,-784.299183,-784.349073,9
142543,CC=C(CC)S(C)(=O)=O,-2.73,89.86,-0.26809,-0.01988,0.24821,0.174921,40.37,-784.316097,-784.304789,-784.303844,-784.352945,9
142544,C=CC(CC)S(C)(=O)=O,3.3749,88.6,-0.25992,-0.01347,0.24645,0.174927,40.123,-784.304887,-784.293706,-784.292761,-784.341722,9
142545,CCC(C)=CS(C)(=O)=O,-3.835,91.38,-0.2719,-0.02566,0.24624,0.1747,40.278,-784.312999,-784.301592,-784.300648,-784.351314,9
142546,CCC(C)(C)S(C)(=O)=O,2.2518,88.42,-0.27134,0.059,0.33034,0.197947,42.971,-785.52103,-785.509464,-785.50852,-785.557328,9
142547,CCC(C)CS(C)(=O)=O,-2.277,89.21,-0.27778,0.06084,0.33862,0.198299,41.827,-785.519914,-785.508313,-785.507368,-785.557587,9
142548,C#CC(CC)S(C)(=O)=O,0.8985,85.1,-0.26769,0.01066,0.27835,0.15106,39.291,-783.076197,-783.065276,-783.064332,-783.112434,9
142549,CCC(CC)S(C)(=O)=O,2.9155,89.07,-0.27292,0.06114,0.33406,0.198569,41.921,-785.519781,-785.508154,-785.507209,-785.557027,9
142550,CCC#CCS(C)(=O)=O,0.4871,90.19,-0.255,0.01748,0.27248,0.151302,38.711,-783.083753,-783.072467,-783.071522,-783.124245,9
142551,CCCC=CS(C)(=O)=O,3.8538,90.9,-0.27715,-0.0273,0.24985,0.175242,39.505,-784.311266,-784.300158,-784.299214,-784.34877,9
142552,C=C(CCC)S(C)(=O)=O,-2.7681,88.63,-0.27883,-0.02947,0.24936,0.175349,39.758,-784.308606,-784.297591,-784.296647,-784.345298,9
142553,CCCC(C)S(C)(=O)=O,-0.6894,89.63,-0.27498,0.05907,0.33405,0.198529,41.858,-785.521808,-785.510169,-785.509224,-785.559355,9
142554,CCCC#CS(C)(=O)=O,-2.8955,89.75,-0.27575,-0.01351,0.26224,0.152171,38.187,-783.074361,-783.06333,-783.062385,-783.113695,9
142555,CCCCCS(C)(=O)=O,3.2149,90.54,-0.27829,0.06451,0.3428,0.198563,41.237,-785.521879,-785.510174,-785.50923,-785.560451,9
142556,C=CC(=CC)S(N)(=O)=O,-1.75,85.87,-0.2481,-0.03587,0.21223,0.141006,37.792,-799.156246,-799.145793,-799.144848,-799.192209,9
142557,CC=C(C)CS(N)(=O)=O,-0.17,86.45,-0.23989,0.00834,0.24823,0.16379,39.856,-800.373885,-800.362714,-800.36177,-800.411028,9
142558,C#CC(=CC)S(N)(=O)=O,1.7303,84.13,-0.2499,-0.0409,0.209,0.116681,37.22,-797.927366,-797.917008,-797.916064,-797.963275,9
142559,CC=CC=CS(N)(=O)=O,-4.534,97.51,-0.24327,-0.05418,0.18909,0.141119,37.391,-799.166506,-799.156107,-799.155163,-799.202632,9
142560,C=C(C=CC)S(N)(=O)=O,2.0513,87.96,-0.23994,-0.04147,0.19847,0.140841,37.758,-799.161882,-799.15144,-799.150496,-799.197608,9
142561,CC=CC(C)S(N)(=O)=O,3.9771,85.31,-0.25675,-0.00595,0.2508,0.164054,39.836,-800.368557,-800.357524,-800.35658,-800.404988,9
142562,CC=CC#CS(N)(=O)=O,-5.1094,94.34,-0.25283,-0.05401,0.19882,0.117809,36.092,-797.926648,-797.916236,-797.915292,-797.964333,9
142563,CC=CCCS(N)(=O)=O,-3.7903,87.34,-0.25469,0.01082,0.26551,0.164266,39.213,-800.367628,-800.356686,-800.355742,-800.404825,9
142564,C=C(C)C=CS(N)(=O)=O,1.9323,88.22,-0.24968,-0.05175,0.19793,0.140775,37.634,-799.161147,-799.150686,-799.149742,-799.197502,9
142565,C=C(C)C(=C)S(N)(=O)=O,0.6537,84.16,-0.25323,-0.03783,0.2154,0.140759,37.961,-799.152986,-799.142736,-799.141792,-799.188712,9
142566,C=C(C)C#CS(N)(=O)=O,-2.2108,89.17,-0.25478,-0.05079,0.20399,0.117518,34.498,-797.924247,-797.914706,-797.913762,-797.959368,9
142567,C=C(C)CCS(N)(=O)=O,-0.4828,83.71,-0.24431,0.02295,0.26726,0.164465,39.134,-800.365465,-800.354847,-800.353903,-800.401759,9
142568,C=CC=C(C)S(N)(=O)=O,-3.1333,92.31,-0.24641,-0.05421,0.1922,0.141095,37.78,-799.163844,-799.153411,-799.152467,-799.199716,9
142569,C#CC=C(C)S(N)(=O)=O,-2.9269,86.57,-0.25668,-0.05772,0.19896,0.116788,37.173,-797.931834,-797.921584,-797.92064,-797.967331,9
142570,C=CC(C)=CS(N)(=O)=O,1.7361,91.66,-0.24812,-0.0539,0.19422,0.141178,37.624,-799.160733,-799.150324,-799.14938,-799.196962,9
142571,C=C(C)C(C)S(N)(=O)=O,-0.6633,84.63,-0.25194,0.00187,0.25381,0.163982,40.072,-800.367146,-800.356297,-800.355353,-800.403225,9
142572,CC(C)=C(C)S(N)(=O)=O,-3.4895,87.1,-0.25518,-0.01596,0.23922,0.16324,40.778,-800.367892,-800.356421,-800.355477,-800.405218,9
142573,CC(C)=CCS(N)(=O)=O,0.8842,87.5,-0.242,0.00338,0.24538,0.163741,39.873,-800.371902,-800.360801,-800.359856,-800.409126,9
142574,C=CC(C)(C)S(N)(=O)=O,2.2998,83.67,-0.26393,-0.00307,0.26086,0.163816,40.529,-800.367514,-800.356641,-800.355697,-800.402986,9
142575,CC(C)(C)CS(N)(=O)=O,-1.7088,84.41,-0.28562,0.05417,0.33979,0.18711,42.114,-801.576831,-801.565629,-801.564685,-801.612711,9
142576,C#CC(C)(C)S(N)(=O)=O,1.7718,80.41,-0.27016,0.01731,0.28747,0.139553,39.97,-799.135248,-799.124469,-799.123525,-799.170451,9
142577,CC(C)C=CS(N)(=O)=O,3.2728,87.15,-0.26882,-0.01548,0.25334,0.164088,39.69,-800.366321,-800.35529,-800.354345,-800.403457,9
142578,C=C(C(C)C)S(N)(=O)=O,0.6331,83.99,-0.27169,-0.01546,0.25623,0.164416,39.751,-800.362899,-800.352128,-800.351184,-800.399395,9
142579,CC(C)C(C)S(N)(=O)=O,1.386,83.88,-0.28321,0.05654,0.33975,0.1877,41.815,-801.576076,-801.564805,-801.56386,-801.61211,9
142580,CC(C)C#CS(N)(=O)=O,-2.3878,86.08,-0.2746,-0.00374,0.27086,0.141005,38.413,-799.13001,-799.119058,-799.118114,-799.168369,9
142581,CC(C)CCS(N)(=O)=O,2.8695,85.5,-0.29189,0.05073,0.34262,0.187914,41.103,-801.574427,-801.563187,-801.562243,-801.611722,9
142582,C=CCC(C)S(N)(=O)=O,-0.4744,84.08,-0.25838,0.01793,0.27631,0.164535,39.276,-800.36539,-800.354602,-800.353658,-800.401745,9
142583,C#CCC(C)S(N)(=O)=O,-3.9816,79.79,-0.28127,0.02591,0.30718,0.140583,38.489,-799.134937,-799.124505,-799.12356,-799.17048,9
142584,CC#CC=CS(N)(=O)=O,-4.5699,93.65,-0.25046,-0.05701,0.19345,0.117266,36.477,-797.937143,-797.926579,-797.925635,-797.9747,9
142585,C=C(C#CC)S(N)(=O)=O,0.4555,87.61,-0.24929,-0.04517,0.20412,0.116768,35.059,-797.930523,-797.920804,-797.91986,-797.966148,9
142586,CC#CC(C)S(N)(=O)=O,0.2827,85.19,-0.25437,0.02402,0.27839,0.140009,37.1,-799.140872,-799.130557,-799.129613,-799.176775,9
142587,CC#CC#CS(N)(=O)=O,3.2448,96.46,-0.25732,-0.04791,0.20941,0.094543,34.862,-796.704266,-796.693938,-796.692994,-796.742654,9
142588,CC#CCCS(N)(=O)=O,0.434,83.02,-0.24552,0.04289,0.28841,0.140626,38.203,-799.139504,-799.128484,-799.12754,-799.17792,9
142589,CCC=C(C)S(N)(=O)=O,-2.9454,87.04,-0.26514,-0.01545,0.24969,0.164286,39.762,-800.370483,-800.359415,-800.358471,-800.407466,9
142590,CCC=CCS(N)(=O)=O,-0.3318,88.11,-0.25235,0.00051,0.25286,0.16432,39.165,-800.366966,-800.355987,-800.355043,-800.404667,9
142591,C=C(CC)CS(N)(=O)=O,-2.7563,84.06,-0.2553,-0.00296,0.25234,0.16448,39.18,-800.367625,-800.356798,-800.355853,-800.404531,9
142592,CC=C(CC)S(N)(=O)=O,-4.2498,86.0,-0.26386,-0.01788,0.24598,0.16443,39.727,-800.368343,-800.357382,-800.356438,-800.404748,9
142593,C=CC(CC)S(N)(=O)=O,-0.5579,83.43,-0.26567,-0.00016,0.26551,0.164652,39.332,-800.35976,-800.34896,-800.348016,-800.395888,9
142594,CCC(C)=CS(N)(=O)=O,1.835,87.51,-0.26083,-0.01847,0.24236,0.164198,39.663,-800.368896,-800.357745,-800.356801,-800.406523,9
142595,CCC(C)(C)S(N)(=O)=O,-2.9072,84.2,-0.28238,0.04141,0.32379,0.187084,42.576,-801.576251,-801.564918,-801.563974,-801.612289,9
142596,CCC(C)CS(N)(=O)=O,4.2765,84.19,-0.28848,0.03933,0.32781,0.187917,41.24,-801.571251,-801.560112,-801.559167,-801.6077,9
142597,C#CC(CC)S(N)(=O)=O,4.5999,80.27,-0.2773,0.0092,0.2865,0.140579,38.572,-799.129903,-799.119384,-799.11844,-799.165503,9
142598,CCC(CC)S(N)(=O)=O,3.051,84.66,-0.28458,0.04504,0.32962,0.18829,41.257,-801.574153,-801.562954,-801.56201,-801.610437,9
142599,CCC#CCS(N)(=O)=O,0.1926,85.45,-0.25677,0.02269,0.27946,0.14084,36.033,-799.140674,-799.13062,-799.129675,-799.176756,9
142600,CCCC=CS(N)(=O)=O,2.6494,87.91,-0.26856,-0.0211,0.24746,0.16451,39.013,-800.367851,-800.356839,-800.355895,-800.405319,9
142601,C=C(CCC)S(N)(=O)=O,2.4621,84.78,-0.27572,-0.02623,0.24949,0.16469,39.192,-800.36468,-800.353938,-800.352994,-800.401119,9
142602,CCCC(C)S(N)(=O)=O,4.6966,85.08,-0.28692,0.04517,0.33209,0.187709,41.407,-801.574779,-801.56337,-801.562426,-801.612214,9
142603,CCCC#CS(N)(=O)=O,3.6057,85.75,-0.27774,-0.00754,0.2702,0.141674,37.54,-799.129174,-799.118487,-799.117543,-799.167549,9
142604,CCCCCS(N)(=O)=O,-0.396,85.78,-0.29133,0.0512,0.34253,0.188225,40.576,-801.575251,-801.563991,-801.563047,-801.612838,9
142605,C=CC(=CC)S(=O)(=O)O,3.5861,81.8,-0.26049,-0.04677,0.21372,0.128372,36.761,-819.046101,-819.035733,-819.034789,-819.081985,9
142606,CC=C(C)CS(=O)(=O)O,-4.5368,81.91,-0.254,-0.00471,0.24929,0.151537,38.673,-820.260415,-820.249547,-820.248603,-820.297012,9
142607,C#CC(=CC)S(=O)(=O)O,-3.6026,80.2,-0.26011,-0.05282,0.20729,0.104272,36.036,-817.816145,-817.806014,-817.80507,-817.851639,9
142608,CC=CC=CS(=O)(=O)O,-3.8467,92.83,-0.25018,-0.06011,0.19007,0.128594,36.308,-819.054086,-819.043781,-819.042837,-819.090315,9
142609,C=C(C=CC)S(=O)(=O)O,2.129,84.63,-0.24569,-0.04902,0.19667,0.128509,36.562,-819.048432,-819.038256,-819.037312,-819.083955,9
142610,CC=CC(C)S(=O)(=O)O,4.1028,82.17,-0.26157,-0.0049,0.25667,0.151658,38.686,-820.25694,-820.246074,-820.24513,-820.293667,9
142611,CC=CC#CS(=O)(=O)O,-5.153,89.85,-0.26083,-0.06092,0.19991,0.105375,34.936,-817.811823,-817.8016,-817.800655,-817.84919,9
142612,CC=CCCS(=O)(=O)O,2.8001,83.4,-0.25514,0.01139,0.26653,0.151868,38.021,-820.256258,-820.245433,-820.244488,-820.293499,9
142613,C=C(C)C=CS(=O)(=O)O,3.9897,84.21,-0.25897,-0.06154,0.19743,0.128449,36.445,-819.04668,-819.03647,-819.035525,-819.082867,9
142614,C=C(C)C(=C)S(=O)(=O)O,1.5359,80.15,-0.2585,-0.0433,0.2152,0.128448,36.626,-819.040727,-819.030686,-819.029742,-819.076378,9
142615,C=C(C)C#CS(=O)(=O)O,3.9185,85.16,-0.26304,-0.05723,0.20581,0.105336,33.108,-817.809205,-817.799993,-817.799048,-817.844054,9
142616,C=C(C)CCS(=O)(=O)O,-0.0458,79.59,-0.24988,0.01821,0.26809,0.152017,37.968,-820.254012,-820.243499,-820.242555,-820.290468,9
142617,C=CC=C(C)S(=O)(=O)O,-2.3469,87.97,-0.2527,-0.05983,0.19287,0.128625,36.666,-819.051817,-819.0415,-819.040556,-819.08771,9
142618,C#CC=C(C)S(=O)(=O)O,3.1323,82.26,-0.26321,-0.06366,0.19955,0.104485,35.911,-817.819258,-817.809213,-817.808268,-817.854608,9
142619,C=CC(C)=CS(=O)(=O)O,-3.6572,83.84,-0.25979,-0.0559,0.20389,0.128336,36.627,-819.043354,-819.033013,-819.032068,-819.079863,9
142620,C=C(C)C(C)S(=O)(=O)O,-1.1675,80.35,-0.26003,-0.00492,0.25511,0.15164,38.841,-820.255762,-820.245071,-820.244127,-820.291856,9
142621,CC(C)=C(C)S(=O)(=O)O,3.5928,82.96,-0.26136,-0.02028,0.24108,0.150764,39.683,-820.256746,-820.245356,-820.244412,-820.294266,9
142622,CC(C)=CCS(=O)(=O)O,1.2345,82.92,-0.2497,-0.00255,0.24715,0.151316,38.718,-820.260475,-820.249498,-820.248554,-820.297751,9
142623,C=CC(C)(C)S(=O)(=O)O,2.1207,80.21,-0.27117,-0.00729,0.26388,0.151394,39.363,-820.251871,-820.241235,-820.240291,-820.287261,9
142624,CC(C)(C)CS(=O)(=O)O,-1.741,80.94,-0.30344,0.04583,0.34927,0.174579,41.035,-821.463959,-821.452883,-821.451939,-821.500253,9
142625,C#CC(C)(C)S(=O)(=O)O,-3.8758,76.69,-0.28456,0.0048,0.28936,0.12731,38.645,-819.021351,-819.010854,-819.009909,-819.056372,9
142626,CC(C)C=CS(=O)(=O)O,4.1337,83.45,-0.28475,-0.03119,0.25356,0.151733,38.508,-820.254581,-820.243792,-820.242848,-820.291422,9
142627,C=C(C(C)C)S(=O)(=O)O,-1.7393,80.01,-0.28608,-0.03345,0.25263,0.152017,38.618,-820.250858,-820.240341,-820.239397,-820.286399,9
142628,CC(C)C(C)S(=O)(=O)O,1.166,80.47,-0.3001,0.04733,0.34743,0.17524,40.731,-821.463142,-821.451984,-821.45104,-821.499767,9
142629,CC(C)C#CS(=O)(=O)O,-4.2639,82.23,-0.28536,-0.01811,0.26725,0.128799,37.056,-819.015341,-819.004703,-819.003759,-819.053676,9
142630,CC(C)CCS(=O)(=O)O,-3.5537,81.23,-0.30255,0.04233,0.34488,0.175479,39.98,-821.463319,-821.452194,-821.451249,-821.500632,9
142631,C=CCC(C)S(=O)(=O)O,1.3385,79.53,-0.2582,0.01345,0.27165,0.15188,38.253,-820.248249,-820.237543,-820.236599,-820.284917,9
142632,C#CCC(C)S(=O)(=O)O,-1.8926,75.88,-0.2692,0.03319,0.30239,0.127919,37.573,-819.017925,-819.007515,-819.006571,-819.054039,9
142633,CC#CC=CS(=O)(=O)O,4.8234,88.88,-0.25819,-0.06384,0.19435,0.104813,33.302,-817.824189,-817.814691,-817.813746,-817.859605,9
142634,C=C(C#CC)S(=O)(=O)O,-2.8512,83.09,-0.25494,-0.05308,0.20186,0.104591,35.642,-817.820947,-817.810562,-817.809617,-817.858549,9
142635,CC#CC(C)S(=O)(=O)O,2.6199,80.62,-0.26225,0.02027,0.28252,0.127641,35.864,-819.029607,-819.019409,-819.018465,-819.065575,9
142636,CC#CC#CS(=O)(=O)O,5.2323,92.33,-0.2669,-0.06012,0.20678,0.082438,31.38,-816.589084,-816.580045,-816.579101,-816.624227,9
142637,CC#CCCS(=O)(=O)O,0.5806,78.9,-0.24931,0.04002,0.28933,0.128211,37.01,-819.027333,-819.016443,-819.015499,-819.065994,9
142638,CCC=C(C)S(=O)(=O)O,2.7316,82.91,-0.27382,-0.02262,0.2512,0.151721,38.71,-820.258853,-820.247851,-820.246906,-820.295986,9
142639,CCC=CCS(=O)(=O)O,4.7627,82.93,-0.26627,-0.01001,0.25626,0.151914,37.984,-820.256538,-820.245689,-820.244745,-820.294255,9
142640,C=C(CC)CS(=O)(=O)O,0.7361,80.11,-0.26086,-0.00818,0.25268,0.151964,38.09,-820.252527,-820.241881,-820.240936,-820.289292,9
142641,CC=C(CC)S(=O)(=O)O,3.9875,81.79,-0.27329,-0.02432,0.24897,0.151994,38.622,-820.258049,-820.247198,-820.246254,-820.294632,9
142642,C=CC(CC)S(=O)(=O)O,-3.7056,79.36,-0.27345,-0.00507,0.26838,0.15218,38.192,-820.246139,-820.235578,-820.234634,-820.281897,9
142643,CCC(C)=CS(=O)(=O)O,4.1429,82.85,-0.2741,-0.0253,0.2488,0.151704,38.56,-820.25535,-820.244472,-820.243528,-820.292757,9
142644,CCC(C)(C)S(=O)(=O)O,1.7327,80.35,-0.29615,0.04163,0.33778,0.174983,41.241,-821.465313,-821.454184,-821.45324,-821.501144,9
142645,CCC(C)CS(=O)(=O)O,2.3128,81.35,-0.30661,0.0424,0.34901,0.175297,40.128,-821.462665,-821.451444,-821.4505,-821.500332,9
142646,C#CC(CC)S(=O)(=O)O,3.382,76.7,-0.27983,0.01148,0.29131,0.12776,37.643,-819.014794,-819.004182,-819.003238,-819.051345,9
142647,CCC(CC)S(=O)(=O)O,-0.0454,81.05,-0.30329,0.04622,0.34951,0.175427,40.263,-821.462396,-821.451147,-821.450202,-821.499477,9
142648,CCC#CCS(=O)(=O)O,0.9794,81.1,-0.26478,0.01458,0.27936,0.1285,36.875,-819.025775,-819.015039,-819.014095,-819.064295,9
142649,CCCC=CS(=O)(=O)O,4.6918,82.77,-0.28465,-0.03216,0.25249,0.152244,37.77,-820.252904,-820.242226,-820.241281,-820.290114,9
142650,C=C(CCC)S(=O)(=O)O,1.4478,80.02,-0.28621,-0.03302,0.25319,0.152412,37.907,-820.251884,-820.241381,-820.240437,-820.288432,9
142651,CCCC(C)S(=O)(=O)O,2.8076,81.12,-0.30357,0.03928,0.34285,0.17533,40.248,-821.465193,-821.45395,-821.453006,-821.502297,9
142652,CCCC#CS(=O)(=O)O,3.6616,81.64,-0.28608,-0.01837,0.26771,0.129203,36.371,-819.014573,-819.004047,-819.003103,-819.053389,9
142653,CCCCCS(=O)(=O)O,3.2085,81.98,-0.30352,0.04354,0.34706,0.175823,39.417,-821.463431,-821.452268,-821.451324,-821.501303,9
142654,CC=C(C)N(C)C(N)=S,5.9553,102.04,-0.19346,-0.00186,0.1916,0.177756,40.574,-743.408298,-743.396781,-743.395837,-743.446043,9
142655,CC=CCN(C)C(N)=S,-5.7213,104.32,-0.19459,-0.00048,0.19411,0.178988,39.381,-743.400756,-743.389595,-743.388651,-743.438585,9
142656,C=CC(C)N(C)C(N)=S,-5.7637,100.59,-0.19357,-0.01288,0.18069,0.179082,39.495,-743.394127,-743.383281,-743.382337,-743.430648,9
142657,CC(C)CN(C)C(N)=S,-5.6193,101.54,-0.19479,0.00472,0.19951,0.202557,41.444,-744.609168,-744.597758,-744.596814,-744.646434,9
142658,C#CC(C)N(C)C(N)=S,1.9844,97.62,-0.20089,0.00231,0.2032,0.154588,39.249,-742.16547,-742.154597,-742.153652,-742.201976,9
142659,CC#CCN(C)C(N)=S,-5.8288,100.17,-0.19535,0.00432,0.19967,0.155515,38.164,-742.175228,-742.164039,-742.163095,-742.214055,9
142660,CCC=CN(C)C(N)=S,5.1263,106.46,-0.19968,-0.01995,0.17973,0.179044,39.417,-743.404071,-743.392956,-743.392012,-743.44161,9
142661,C=C(CC)N(C)C(N)=S,-5.3705,100.07,-0.19549,-0.00893,0.18656,0.178471,39.85,-743.403265,-743.39215,-743.391206,-743.440801,9
142662,CCC(C)N(C)C(N)=S,2.6398,100.36,-0.19469,0.00755,0.20224,0.202427,41.591,-744.610106,-744.598694,-744.59775,-744.647211,9
142663,CCCCN(C)C(N)=S,-5.7677,102.69,-0.1944,0.00463,0.19903,0.202959,40.825,-744.609037,-744.597503,-744.596559,-744.647225,9
142664,CC[CH]C=NC(=S)NC,-1.4315,106.32,-0.19966,-0.00966,0.19,0.178635,39.918,-743.401118,-743.389461,-743.388517,-743.439736,9
142665,[CH2]C(CC)=NC(=S)NC,0.6613,103.94,-0.20057,-0.01649,0.18408,0.178675,39.799,-743.400639,-743.389424,-743.38848,-743.438382,9
142666,CCC(C)NC(=S)NC,-1.3005,101.74,-0.19586,0.01095,0.20681,0.201561,42.136,-744.614594,-744.602551,-744.601607,-744.653113,9
142667,CCCCNC(=S)NC,-0.5391,101.66,-0.19667,0.01209,0.20876,0.202296,41.288,-744.610024,-744.59806,-744.597116,-744.649611,9
142668,C[CH]C(C)=NC(=S)NN,1.3964,99.85,-0.20076,-0.01365,0.18711,0.167179,39.852,-759.426799,-759.41543,-759.414486,-759.464512,9
142669,CC=CCNC(=S)NN,-3.1558,101.63,-0.20472,-9e-05,0.20463,0.167647,39.186,-759.425949,-759.414601,-759.413656,-759.464443,9
142670,C=C(C)CNC(=S)NN,-1.7294,98.33,-0.20795,-0.00372,0.20423,0.167719,39.239,-759.425546,-759.414348,-759.413404,-759.46378,9
142671,C[C](C)C=NC(=S)NN,-1.0458,97.68,-0.20364,-0.00528,0.19836,0.167018,39.851,-759.42768,-759.416373,-759.415429,-759.464903,9
142672,CC(C)(C)NC(=S)NN,2.1333,97.52,-0.20399,0.0009,0.20489,0.190131,42.468,-760.633502,-760.621925,-760.620981,-760.670077,9
142673,CC(C)CNC(=S)NN,2.3895,97.59,-0.20568,0.00223,0.20791,0.191129,41.231,-760.633605,-760.621924,-760.62098,-760.671979,9
142674,CC#CCNC(=S)NN,-3.4492,97.64,-0.20802,0.0005,0.20852,0.143775,38.418,-758.198728,-758.187147,-758.186203,-758.238533,9
142675,CC[CH]C=NC(=S)NN,-1.3357,106.58,-0.21232,-0.01856,0.19376,0.167931,39.117,-759.431101,-759.419897,-759.418953,-759.468792,9
142676,[CH2]C(CC)=NC(=S)NN,2.2959,98.62,-0.20964,-0.02131,0.18833,0.167944,39.111,-759.424046,-759.413026,-759.412082,-759.461522,9
142677,CCC(C)NC(=S)NN,-2.2968,97.72,-0.20527,0.00163,0.2069,0.191005,41.369,-760.636822,-760.625148,-760.624204,-760.674688,9
142678,CCCCNC(=S)NN,1.7372,97.73,-0.20527,0.00332,0.20859,0.191504,40.652,-760.632947,-760.621251,-760.620307,-760.672062,9
142679,C[CH]C(C)=NC(=S)NO,3.1027,100.4,-0.2192,-0.03153,0.18767,0.153361,39.08,-779.284051,-779.272925,-779.271981,-779.32159,9
142680,CC=CCNC(=S)NO,-4.3664,96.41,-0.22612,-0.01485,0.21127,0.15408,38.227,-779.280262,-779.269366,-779.268421,-779.317895,9
142681,C=C(C)CNC(=S)NO,-3.564,95.93,-0.22687,-0.0149,0.21197,0.154,38.398,-779.281379,-779.27052,-779.269575,-779.319433,9
142682,C[C](C)C=NC(=S)NO,-2.568,95.12,-0.22243,-0.01842,0.20401,0.153364,39.002,-779.284207,-779.273264,-779.27232,-779.32096,9
142683,CC(C)(C)NC(=S)NO,-3.0718,94.69,-0.21413,0.00673,0.22086,0.175487,40.414,-780.489292,-780.478238,-780.477293,-780.525763,9
142684,CC(C)CNC(=S)NO,3.1588,95.03,-0.22542,-0.01235,0.21307,0.177325,40.549,-780.491061,-780.479707,-780.478763,-780.528941,9
142685,CC#CCNC(=S)NO,4.7207,94.95,-0.22721,-0.01437,0.21284,0.130045,35.602,-778.054456,-778.04413,-778.043185,-778.091583,9
142686,CC[CH]C=NC(=S)NO,2.9107,104.5,-0.21983,-0.03032,0.18951,0.154171,38.335,-779.286892,-779.276003,-779.275059,-779.324284,9
142687,[CH2]C(CC)=NC(=S)NO,3.4292,96.17,-0.22265,-0.03469,0.18796,0.154282,38.205,-779.280554,-779.269906,-779.268962,-779.317672,9
142688,CCC(C)NC(=S)NO,-2.7217,94.04,-0.22483,-0.01506,0.20977,0.177468,40.561,-780.487201,-780.475893,-780.474949,-780.524499,9
142689,CCCCNC(=S)NO,-3.6222,95.02,-0.22547,-0.01321,0.21226,0.178177,39.573,-780.4881,-780.476927,-780.475982,-780.52663,9
142690,CC=C(C)N(N)C(N)=S,1.8478,97.83,-0.18957,0.01105,0.20062,0.166552,40.269,-759.431717,-759.420369,-759.419425,-759.468849,9
142691,C[CH]C(CN)=NC(N)=S,-4.0011,97.52,-0.19446,-0.00184,0.19262,0.168693,39.069,-759.457672,-759.446953,-759.446009,-759.493982,9
142692,CC=CC=NNC(N)=S,2.3784,119.1,-0.19607,-0.04576,0.15031,0.142238,35.79,-758.240101,-758.22991,-758.228966,-758.276596,9
142693,CC=CC(=N)NC(N)=S,-1.7521,100.63,-0.21249,-0.04507,0.16742,0.144211,36.991,-758.271874,-758.261411,-758.260467,-758.308725,9
142694,CC=CCN(N)C(N)=S,4.5506,100.09,-0.20264,-0.00222,0.20042,0.167705,39.219,-759.425352,-759.414192,-759.413248,-759.46324,9
142695,CC=CCNNC(N)=S,0.393,99.72,-0.21046,-0.00522,0.20524,0.167598,38.963,-759.424651,-759.41365,-759.412706,-759.462482,9
142696,C=C(C)C=NNC(N)=S,-1.6516,108.33,-0.19881,-0.0507,0.14811,0.141891,36.028,-758.233879,-758.223645,-758.222701,-758.270897,9
142697,C=C(C)C(=N)NC(N)=S,0.5278,95.57,-0.20982,-0.03785,0.17197,0.144646,36.907,-758.265943,-758.25579,-758.254846,-758.301776,9
142698,C=C(C)CN(N)C(N)=S,-2.8831,97.56,-0.1963,0.00123,0.19753,0.167739,39.133,-759.431599,-759.420729,-759.419785,-759.468726,9
142699,C=C(C)CNNC(N)=S,-4.0591,96.44,-0.19357,-0.00231,0.19126,0.167583,38.781,-759.418841,-759.408113,-759.407169,-759.45632,9
142700,C=CC(C)=NNC(N)=S,1.9581,107.25,-0.19951,-0.05255,0.14696,0.142919,37.518,-758.233237,-758.222664,-758.22172,-758.270365,9
142701,C=CC(C)N(N)C(N)=S,3.9907,97.47,-0.20281,-0.00722,0.19559,0.167309,39.745,-759.415886,-759.404686,-759.403742,-759.453765,9
142702,CC(C)=CN(N)C(N)=S,-4.7006,101.82,-0.20419,-0.01335,0.19084,0.16709,39.927,-759.435201,-759.424169,-759.423225,-759.471535,9
142703,CC(C)(C)N(N)C(N)=S,-3.5448,96.66,-0.1898,0.01581,0.20561,0.189882,40.4,-760.62787,-760.61732,-760.616376,-760.663024,9
142704,CC(C)(C)NNC(N)=S,0.8703,97.79,-0.20992,-0.00738,0.20254,0.190134,42.006,-760.63829,-760.627107,-760.626163,-760.674648,9
142705,CC(C)(CN)NC(N)=S,-1.244,96.64,-0.19942,0.0002,0.19962,0.190939,42.516,-760.657265,-760.645882,-760.644938,-760.693684,9
142706,CC(C)C=NNC(N)=S,1.6463,104.31,-0.19826,-0.02586,0.1724,0.16618,39.305,-759.440273,-759.429294,-759.42835,-759.477649,9
142707,CC(C)C(=N)NC(N)=S,-2.3744,95.91,-0.21097,-0.02623,0.18474,0.167026,37.521,-759.47709,-759.46663,-759.465686,-759.513927,9
142708,CC(C)CN(N)C(N)=S,2.0742,97.39,-0.19346,0.01477,0.20823,0.190934,41.274,-760.638685,-760.627239,-760.626295,-760.676203,9
142709,CC(C)CNNC(N)=S,-1.2708,97.21,-0.19532,-0.00095,0.19437,0.190771,40.945,-760.624897,-760.613627,-760.612683,-760.662798,9
142710,C#CC(C)N(N)C(N)=S,-4.424,93.0,-0.2047,-0.00239,0.20231,0.143905,38.483,-758.189372,-758.178813,-758.177869,-758.225234,9
142711,CC(CC#N)NC(N)=S,-3.4528,91.21,-0.21545,-0.01022,0.20523,0.144406,37.482,-758.28559,-758.275003,-758.274058,-758.322232,9
142712,CC(CCN)NC(N)=S,-1.4335,96.25,-0.20299,-0.00231,0.20068,0.192557,40.846,-760.650208,-760.639064,-760.63812,-760.686969,9
142713,CC#CC=NNC(N)=S,-1.4927,114.22,-0.19929,-0.0487,0.15059,0.118378,32.804,-757.007472,-756.998022,-756.997078,-757.04336,9
142714,CC#CC(=N)NC(N)=S,3.0051,98.38,-0.21577,-0.04374,0.17203,0.120546,35.967,-757.042467,-757.031925,-757.030981,-757.080844,9
142715,CC#CCN(N)C(N)=S,5.0447,96.06,-0.20323,-0.00015,0.20308,0.144423,37.872,-758.200422,-758.189416,-758.188472,-758.238406,9
142716,CC#CCNNC(N)=S,2.854,95.91,-0.21208,-0.00492,0.20716,0.144044,37.922,-758.198892,-758.18786,-758.186916,-758.237758,9
142717,CCC=CN(N)C(N)=S,-4.3843,104.06,-0.20753,-0.02358,0.18395,0.168064,38.962,-759.42985,-759.418977,-759.418033,-759.466803,9
142718,C=C(CC)N(N)C(N)=S,2.8059,96.25,-0.19371,-0.00346,0.19025,0.167288,39.553,-759.425995,-759.415018,-759.414073,-759.462818,9
142719,CCC(C)=NNC(N)=S,2.7003,104.41,-0.19261,-0.01939,0.17322,0.165267,38.273,-759.444604,-759.433721,-759.432776,-759.482081,9
142720,CCC(C)N(N)C(N)=S,1.0788,97.06,-0.19158,0.01646,0.20804,0.190829,41.493,-760.631831,-760.620219,-760.619275,-760.669758,9
142721,CCC(C)NNC(N)=S,-3.9978,97.11,-0.19098,0.00456,0.19554,0.190511,41.323,-760.623191,-760.611759,-760.610814,-760.661116,9
142722,CCC(CN)NC(N)=S,-1.6468,97.27,-0.19842,0.00503,0.20345,0.191764,41.455,-760.657109,-760.645542,-760.644598,-760.694898,9
142723,CCCC=NNC(N)=S,1.7902,106.13,-0.19794,-0.02654,0.1714,0.16662,38.712,-759.439298,-759.428323,-759.427379,-759.477168,9
142724,CCCC(=N)NC(N)=S,-2.4731,97.11,-0.217,-0.03702,0.17998,0.16834,38.261,-759.470598,-759.459924,-759.45898,-759.507829,9
142725,CCCCN(N)C(N)=S,2.5345,97.41,-0.19317,0.01683,0.21,0.191606,40.595,-760.636655,-760.625263,-760.624319,-760.674448,9
142726,CCCCNNC(N)=S,1.3589,98.0,-0.21041,-0.00525,0.20516,0.191531,40.37,-760.633278,-760.621941,-760.620997,-760.671675,9
142727,CC=C(C)N(O)C(N)=S,0.7672,95.13,-0.19942,-0.0041,0.19532,0.153257,39.588,-779.288338,-779.277181,-779.276237,-779.325513,9
142728,CC=CCN(O)C(N)=S,-3.4521,96.21,-0.202,-0.0056,0.1964,0.154545,38.469,-779.289188,-779.278422,-779.277478,-779.326299,9
142729,C=C(C)CN(O)C(N)=S,-1.642,94.23,-0.20387,-0.00119,0.20268,0.154193,38.853,-779.286974,-779.276145,-779.275201,-779.324173,9
142730,C=CC(C)N(O)C(N)=S,-4.1286,93.29,-0.21324,-0.00653,0.20671,0.154501,38.268,-779.282843,-779.272354,-779.27141,-779.319089,9
142731,CC(C)=CN(O)C(N)=S,-0.5888,95.39,-0.1979,-0.00612,0.19178,0.153395,39.626,-779.291959,-779.280908,-779.279964,-779.3287,9
142732,CC(C)(C)N(O)C(N)=S,4.4463,94.92,-0.20956,0.00033,0.20989,0.176708,41.56,-780.490869,-780.479796,-780.478852,-780.527027,9
142733,CC(C)CN(O)C(N)=S,-1.4862,94.5,-0.2028,0.00021,0.20301,0.177701,40.732,-780.497447,-780.486185,-780.48524,-780.534967,9
142734,C#CC(C)N(O)C(N)=S,-4.7691,90.02,-0.21818,-0.00813,0.21005,0.130277,37.696,-778.050007,-778.039777,-778.038833,-778.085499,9
142735,CC#CCN(O)C(N)=S,-5.6314,93.42,-0.21347,-0.00194,0.21153,0.130542,37.295,-778.059613,-778.048772,-778.047828,-778.097863,9
142736,CCC=CN(O)C(N)=S,4.8646,101.95,-0.21297,-0.03048,0.18249,0.154472,38.144,-779.289866,-779.279319,-779.278375,-779.32643,9
142737,C=C(CC)N(O)C(N)=S,-3.8897,96.71,-0.21546,-0.02658,0.18888,0.154224,38.403,-779.289685,-779.279319,-779.278375,-779.325679,9
142738,CCC(C)N(O)C(N)=S,-2.9304,94.14,-0.20014,0.00895,0.20909,0.177963,40.673,-780.495446,-780.484242,-780.483297,-780.532838,9
142739,CCCCN(O)C(N)=S,0.0218,94.36,-0.20354,0.0016,0.20514,0.178477,39.862,-780.494306,-780.483184,-780.48224,-780.532161,9
142740,CC=C(C)NS(C)(=O)=O,-3.0747,85.96,-0.2217,0.01975,0.24145,0.163142,40.162,-800.370152,-800.358846,-800.357902,-800.407356,9
142741,CC=C(C#N)S(C)(=O)=O,1.7254,82.37,-0.29449,-0.07276,0.22173,0.117037,35.637,-797.979183,-797.968974,-797.96803,-798.014904,9
142742,CC=CCNS(C)(=O)=O,4.6636,85.21,-0.26182,0.00462,0.26644,0.163787,39.275,-800.362651,-800.351605,-800.350661,-800.399887,9
142743,C=C(C)CNS(C)(=O)=O,2.689,85.28,-0.26326,0.00516,0.26842,0.163886,39.07,-800.36354,-800.352564,-800.35162,-800.401429,9
142744,CC(=CC#N)S(C)(=O)=O,-2.0105,83.24,-0.29796,-0.08308,0.21488,0.116993,35.642,-797.979512,-797.969306,-797.968362,-798.015384,9
142745,CC(C)=CNS(C)(=O)=O,-3.1729,89.05,-0.22081,0.01846,0.23927,0.163202,40.01,-800.373087,-800.36186,-800.360915,-800.41034,9
142746,CC(C)(C)NS(C)(=O)=O,-2.4243,84.77,-0.2651,0.05716,0.32226,0.186584,42.168,-801.575574,-801.564379,-801.563435,-801.611325,9
142747,CC(C)(C#N)S(C)(=O)=O,-2.2168,79.96,-0.29615,-0.00817,0.28798,0.139674,38.577,-799.178532,-799.167787,-799.166843,-799.214227,9
142748,CC(C)CNS(C)(=O)=O,2.0859,85.94,-0.27158,0.06227,0.33385,0.187188,41.198,-801.572804,-801.561368,-801.560424,-801.610589,9
142749,CC(CC#N)S(C)(=O)=O,-0.6397,78.99,-0.294,0.01324,0.30724,0.140783,37.152,-799.185515,-799.175086,-799.174141,-799.221654,9
142750,CC#CCNS(C)(=O)=O,5.2571,82.73,-0.26571,0.02802,0.29373,0.140483,37.963,-799.136413,-799.125419,-799.124475,-799.174512,9
142751,CCC=CNS(C)(=O)=O,3.016,89.35,-0.22761,0.01572,0.24333,0.163843,39.253,-800.368341,-800.357271,-800.356326,-800.40596,9
142752,C=C(CC)NS(C)(=O)=O,-2.6311,84.47,-0.23036,0.01558,0.24594,0.163817,39.495,-800.36778,-800.356845,-800.3559,-800.404593,9
142753,CCC(=CN)S(C)(=O)=O,4.1894,86.93,-0.22556,0.00291,0.22847,0.164665,40.156,-800.372592,-800.361558,-800.360614,-800.408824,9
142754,CCC(C)NS(C)(=O)=O,1.7328,85.32,-0.26461,0.06531,0.32992,0.18723,41.275,-801.574539,-801.563098,-801.562153,-801.612023,9
142755,CCC(C#N)S(C)(=O)=O,-0.6589,79.94,-0.2973,-0.01015,0.28715,0.140695,37.25,-799.180461,-799.1699,-799.168956,-799.216523,9
142756,CCCCNS(C)(=O)=O,2.5734,86.55,-0.27335,0.06001,0.33336,0.187819,40.462,-801.570805,-801.559421,-801.558476,-801.608988,9
142757,CC=C(C)NS(N)(=O)=O,-0.2168,83.11,-0.22732,0.01672,0.24404,0.152793,38.927,-816.421492,-816.410536,-816.409592,-816.45979,9
142758,CC=C(C#N)S(N)(=O)=O,0.2419,78.01,-0.28616,-0.06469,0.22147,0.106403,35.07,-814.029217,-814.01924,-814.018296,-814.065095,9
142759,CC=C(CN)S(N)(=O)=O,2.7689,82.65,-0.24232,-0.02139,0.22093,0.153618,39.096,-816.411448,-816.400575,-816.399631,-816.447897,9
142760,CC=CC(N)S(N)(=O)=O,1.0874,83.0,-0.25349,0.00333,0.25682,0.153068,39.398,-816.415192,-816.40423,-816.403286,-816.451672,9
142761,CC=CCNS(N)(=O)=O,0.9866,82.71,-0.24912,0.01388,0.263,0.153672,38.083,-816.418264,-816.407671,-816.406727,-816.454989,9
142762,C=C(C)C(N)S(N)(=O)=O,5.0159,80.88,-0.25683,-0.01446,0.24237,0.15302,39.655,-816.409733,-816.398965,-816.398021,-816.445575,9
142763,C=C(C)CNS(N)(=O)=O,1.3627,81.08,-0.26177,0.00728,0.26905,0.153419,38.327,-816.417933,-816.407262,-816.406318,-816.454912,9
142764,CC(=CC#N)S(N)(=O)=O,-1.3507,79.41,-0.2931,-0.08076,0.21234,0.106377,35.193,-814.034459,-814.024551,-814.023607,-814.069778,9
142765,CC(=CCN)S(N)(=O)=O,3.2195,83.1,-0.24651,-0.01803,0.22848,0.153292,39.34,-816.408313,-816.397257,-816.396313,-816.44555,9
142766,CC(C)=CNS(N)(=O)=O,4.28,84.48,-0.22139,0.01649,0.23788,0.152667,39.289,-816.42463,-816.413732,-816.412788,-816.461471,9
142767,CC(C)(C)NS(N)(=O)=O,-3.6811,80.5,-0.25718,0.04805,0.30523,0.175865,41.567,-817.627534,-817.616598,-817.615653,-817.66295,9
142768,CC(C)(C#N)S(N)(=O)=O,0.6327,75.16,-0.30438,-0.00135,0.30303,0.129193,37.949,-815.240625,-815.230187,-815.229243,-815.27567,9
142769,CC(C)(CN)S(N)(=O)=O,-5.1391,80.8,-0.25719,0.05115,0.30834,0.177026,41.212,-817.620744,-817.60992,-817.608976,-817.655719,9
142770,CC(C)C(N)S(N)(=O)=O,1.8298,81.18,-0.26328,0.04869,0.31197,0.177015,41.084,-817.621976,-817.610965,-817.610021,-817.657849,9
142771,CC(C)CNS(N)(=O)=O,-1.6457,81.59,-0.2663,0.05601,0.32231,0.176617,40.421,-817.62731,-817.61607,-817.615125,-817.664985,9
142772,CC(CC#N)S(N)(=O)=O,2.6607,74.71,-0.30022,0.02558,0.3258,0.130199,36.513,-815.239374,-815.229194,-815.22825,-815.275223,9
142773,CC(CCN)S(N)(=O)=O,-5.4188,81.24,-0.2672,0.04862,0.31582,0.178558,39.56,-817.621311,-817.610786,-817.609841,-817.656595,9
142774,CC#CC(N)S(N)(=O)=O,3.4146,81.01,-0.2499,0.02202,0.27192,0.129251,38.596,-815.185141,-815.173939,-815.172995,-815.223192,9
142775,CC#CCNS(N)(=O)=O,4.1862,80.49,-0.26023,0.02544,0.28567,0.129513,37.436,-815.187638,-815.17671,-815.175766,-815.226248,9
142776,CCC=CNS(N)(=O)=O,3.4765,85.1,-0.22834,0.01295,0.24129,0.153344,38.505,-816.419901,-816.409178,-816.408234,-816.456926,9
142777,C=C(CC)NS(N)(=O)=O,0.2586,81.25,-0.2322,0.00903,0.24123,0.153344,38.552,-816.413527,-816.402968,-816.402024,-816.451074,9
142778,CCC(=CN)S(N)(=O)=O,-5.919,82.63,-0.22361,0.00378,0.22739,0.154133,39.399,-816.425287,-816.414603,-816.413659,-816.461144,9
142779,CCC(C)(N)S(N)(=O)=O,2.6059,80.96,-0.24906,0.05708,0.30614,0.176025,42.141,-817.621601,-817.610251,-817.609307,-817.657725,9
142780,CCC(C)NS(N)(=O)=O,-2.1524,80.2,-0.25635,0.05187,0.30822,0.176755,40.563,-817.624453,-817.613412,-817.612468,-817.660995,9
142781,CCC(C#N)S(N)(=O)=O,1.1556,76.39,-0.30841,-0.00495,0.30346,0.129731,37.047,-815.231908,-815.221493,-815.220549,-815.267806,9
142782,CCC(CN)S(N)(=O)=O,-2.4616,81.15,-0.23512,0.06236,0.29748,0.177022,40.893,-817.614205,-817.602846,-817.601901,-817.651135,9
142783,CCCC(N)S(N)(=O)=O,3.2138,81.46,-0.25087,0.05771,0.30858,0.176841,41.001,-817.618118,-817.606766,-817.605822,-817.655102,9
142784,CCCCNS(N)(=O)=O,2.1052,82.01,-0.26636,0.05497,0.32133,0.17732,39.69,-817.625289,-817.614137,-817.613193,-817.663156,9
142785,CC=C(CN)S(=O)(=O)O,-6.0529,78.57,-0.2753,-0.02174,0.25356,0.142514,36.225,-836.308115,-836.298241,-836.297297,-836.343059,9
142786,CC=CC(N)S(=O)(=O)O,5.3966,79.01,-0.26091,-0.00586,0.25505,0.140491,38.467,-836.298096,-836.287324,-836.28638,-836.334446,9
142787,C=C(C)C(N)S(=O)(=O)O,4.1334,77.38,-0.26003,-0.00913,0.2509,0.140369,38.688,-836.29471,-836.283963,-836.283019,-836.331007,9
142788,CC(=CCN)S(=O)(=O)O,2.6499,78.89,-0.24971,-0.02443,0.22528,0.140814,38.243,-836.296724,-836.285797,-836.284853,-836.333971,9
142789,CC(C)(CN)S(=O)(=O)O,-6.2732,76.78,-0.28145,0.0476,0.32905,0.165375,38.766,-837.51366,-837.50345,-837.502506,-837.548384,9
142790,CC(C)C(N)S(=O)(=O)O,3.2778,77.06,-0.27908,0.04193,0.32101,0.164965,39.471,-837.510101,-837.499471,-837.498527,-837.545689,9
142791,CC(CCN)S(=O)(=O)O,-1.9479,77.5,-0.24366,0.04958,0.29324,0.165006,39.51,-837.508239,-837.497272,-837.496328,-837.544997,9
142792,CC#CC(N)S(=O)(=O)O,4.0893,77.53,-0.25827,0.01293,0.2712,0.116652,35.507,-835.06931,-835.059167,-835.058222,-835.105255,9
142793,CCC(=CN)S(=O)(=O)O,-5.0386,78.73,-0.22906,-0.00161,0.22745,0.141662,38.466,-836.314773,-836.304158,-836.303213,-836.350653,9
142794,CCC(C)(N)S(=O)(=O)O,3.1879,77.34,-0.25718,0.04452,0.3017,0.163457,41.197,-837.508645,-837.497455,-837.49651,-837.5445,9
142795,CCC(CN)S(=O)(=O)O,-4.3324,77.36,-0.24308,0.04565,0.28873,0.164746,39.757,-837.500634,-837.489547,-837.488603,-837.537186,9
142796,CCCC(N)S(=O)(=O)O,3.818,78.23,-0.25862,0.0471,0.30572,0.164222,40.031,-837.504285,-837.493043,-837.492099,-837.541479,9
142797,C[CH]C(CO)=NC(N)=S,-2.7075,94.34,-0.20199,-0.01377,0.18822,0.155127,39.084,-779.332419,-779.321348,-779.320403,-779.369998,9
142798,CC=CC(=O)NC(N)=S,3.1458,97.29,-0.1969,-0.05348,0.14342,0.131119,34.532,-778.166987,-778.157002,-778.156057,-778.203843,9
142799,CC=CCONC(N)=S,0.0103,96.93,-0.20549,-0.01109,0.1944,0.154241,38.216,-779.275238,-779.264359,-779.263415,-779.312974,9
142800,C=C(C)C(=O)NC(N)=S,-2.2635,92.28,-0.20698,-0.05699,0.14999,0.132029,36.013,-778.163464,-778.153349,-778.152405,-778.199869,9
142801,C=C(C)CONC(N)=S,2.4857,93.33,-0.20516,-0.01105,0.19411,0.154284,38.218,-779.275416,-779.264691,-779.263746,-779.313021,9
142802,CC(C)(C)ONC(N)=S,1.4086,94.29,-0.20323,-0.01177,0.19146,0.176559,41.417,-780.492431,-780.481254,-780.48031,-780.528974,9
142803,CC(C)(CO)NC(N)=S,3.9586,93.38,-0.18855,0.00644,0.19499,0.177987,41.451,-780.529517,-780.518193,-780.517249,-780.566592,9
142804,CC(C)C(=O)NC(N)=S,2.165,92.01,-0.22043,-0.04149,0.17894,0.155405,38.205,-779.376711,-779.365938,-779.364994,-779.413697,9
142805,CC(C)CONC(N)=S,-0.5414,94.56,-0.20608,-0.01217,0.19391,0.177685,40.268,-780.485706,-780.474459,-780.473515,-780.523437,9
142806,CC(CC=O)NC(N)=S,-1.8861,90.56,-0.2076,-0.0327,0.1749,0.154748,38.115,-779.355225,-779.344346,-779.343402,-779.393189,9
142807,CC(CCO)NC(N)=S,0.5409,93.66,-0.21364,-0.00281,0.21083,0.179191,40.2,-780.547297,-780.536213,-780.535269,-780.584046,9
142808,CC#CC(=O)NC(N)=S,1.7007,91.9,-0.21236,-0.05578,0.15658,0.108381,34.827,-776.937877,-776.927537,-776.926593,-776.975706,9
142809,CC#CCONC(N)=S,-0.2396,94.34,-0.20765,-0.01375,0.1939,0.130388,35.291,-778.046257,-778.036133,-778.035189,-778.083195,9
142810,CCC(C)ONC(N)=S,1.4542,94.35,-0.20358,-0.01247,0.19111,0.177677,40.237,-780.485747,-780.474576,-780.473632,-780.523162,9
142811,CCC(CO)NC(N)=S,0.8523,93.17,-0.20409,-0.00082,0.20327,0.179113,40.551,-780.541623,-780.530198,-780.529254,-780.579544,9
142812,CCCC(=O)NC(N)=S,-3.6122,94.14,-0.21648,-0.03989,0.17659,0.156498,36.635,-779.394251,-779.38385,-779.382905,-779.431765,9
142813,CCCCONC(N)=S,2.2334,95.02,-0.20537,-0.01197,0.1934,0.178173,39.573,-780.483456,-780.472235,-780.47129,-780.521837,9
142814,CC=C(C=O)S(C)(=O)=O,-4.0735,81.72,-0.27019,-0.08217,0.18802,0.127871,36.416,-819.050722,-819.040369,-819.039425,-819.086303,9
142815,CC=C(C)OS(C)(=O)=O,0.341,82.2,-0.2459,0.01415,0.26005,0.150573,38.769,-820.25453,-820.243512,-820.242568,-820.291627,9
142816,CC=C(CO)S(C)(=O)=O,-1.5704,83.14,-0.26837,-0.03112,0.23725,0.152044,38.417,-820.239254,-820.228549,-820.227605,-820.275339,9
142817,CC=CC(=O)S(C)(=O)=O,2.4955,85.55,-0.2547,-0.08451,0.17019,0.127214,34.822,-819.057816,-819.047823,-819.046879,-819.093451,9
142818,CC=CC(O)S(C)(=O)=O,0.4073,84.64,-0.25401,-0.00106,0.25295,0.151146,38.895,-820.242867,-820.231935,-820.230991,-820.279418,9
142819,CC=CCOS(C)(=O)=O,2.3951,84.32,-0.26388,-0.00015,0.26373,0.151398,37.824,-820.247928,-820.236936,-820.235992,-820.286242,9
142820,C=C(C)C(=O)S(C)(=O)=O,1.6643,80.99,-0.25791,-0.08397,0.17394,0.127398,36.975,-819.054138,-819.043514,-819.04257,-819.090842,9
142821,C=C(C)C(O)S(C)(=O)=O,3.7599,81.61,-0.25983,-0.01539,0.24444,0.150679,39.47,-820.236453,-820.225496,-820.224552,-820.272566,9
142822,C=C(C)COS(C)(=O)=O,4.0005,80.02,-0.27432,-0.00804,0.26628,0.151748,37.755,-820.247692,-820.237141,-820.236197,-820.284469,9
142823,CC(=CC=O)S(C)(=O)=O,-0.9557,83.15,-0.26689,-0.08996,0.17693,0.127524,36.578,-819.048787,-819.038253,-819.037308,-819.085228,9
142824,CC(=CCO)S(C)(=O)=O,-0.9442,83.43,-0.27421,-0.02744,0.24677,0.151295,39.117,-820.233121,-820.221975,-820.221031,-820.270354,9
142825,CC(=O)C(C)S(C)(=O)=O,-2.1601,79.38,-0.25892,-0.04129,0.21763,0.150432,39.006,-820.259504,-820.248462,-820.247518,-820.296801,9
142826,CC(C)=COS(C)(=O)=O,-0.8654,83.97,-0.23726,0.02014,0.2574,0.150727,38.677,-820.253921,-820.242883,-820.241938,-820.291671,9
142827,CC(C)(C=O)S(C)(=O)=O,-0.0614,79.71,-0.26919,-0.04998,0.21921,0.150113,39.358,-820.254323,-820.243284,-820.24234,-820.290642,9
142828,CC(C)(C)OS(C)(=O)=O,-1.5086,81.42,-0.27922,0.05622,0.33544,0.173807,41.148,-821.463924,-821.452756,-821.451812,-821.500218,9
142829,CC(C)(CO)S(C)(=O)=O,-0.075,81.41,-0.2706,0.05241,0.32301,0.174842,41.062,-821.449866,-821.438816,-821.437872,-821.485466,9
142830,CC(C)C(=O)S(C)(=O)=O,4.0242,80.95,-0.2546,-0.06217,0.19243,0.150423,39.241,-820.249273,-820.238052,-820.237107,-820.286399,9
142831,CC(C)C(O)S(C)(=O)=O,2.1531,81.66,-0.26687,0.05456,0.32143,0.174991,40.751,-821.446598,-821.435505,-821.434561,-821.483042,9
142832,CC(C)COS(C)(=O)=O,-2.0556,81.64,-0.28493,0.05963,0.34456,0.175061,39.74,-821.458282,-821.44702,-821.446076,-821.496293,9
142833,CC(CC=O)S(C)(=O)=O,3.2056,79.18,-0.24974,-0.0211,0.22864,0.15097,38.129,-820.252098,-820.241322,-820.240378,-820.288679,9
142834,CC(CCO)S(C)(=O)=O,-1.0483,81.98,-0.27398,0.05471,0.32869,0.175368,40.364,-821.443529,-821.432308,-821.431364,-821.480698,9
142835,CC#CC(=O)S(C)(=O)=O,2.0265,83.15,-0.26297,-0.08635,0.17662,0.103363,35.898,-817.823309,-817.812327,-817.811382,-817.862542,9
142836,CC#CC(O)S(C)(=O)=O,4.7353,82.13,-0.26269,0.00467,0.26736,0.127209,36.066,-819.009914,-818.999681,-818.998737,-819.04599,9
142837,CC#CCOS(C)(=O)=O,-2.5258,81.8,-0.26262,0.01379,0.27641,0.127563,34.888,-819.018517,-819.008271,-819.007326,-819.056125,9
142838,CCC=COS(C)(=O)=O,2.4929,84.38,-0.25192,0.00834,0.26026,0.151526,37.851,-820.248211,-820.237433,-820.236489,-820.28552,9
142839,C=C(CC)OS(C)(=O)=O,-0.6706,80.48,-0.25415,0.00764,0.26179,0.15124,38.064,-820.24951,-820.238806,-820.237862,-820.286511,9
142840,CCC(C=O)S(C)(=O)=O,1.2438,79.08,-0.26363,-0.03994,0.22369,0.150575,38.252,-820.245147,-820.234101,-820.233157,-820.282556,9
142841,CCC(C)(O)S(C)(=O)=O,2.6984,81.94,-0.26213,0.05513,0.31726,0.174392,41.555,-821.45258,-821.441324,-821.44038,-821.488677,9
142842,CCC(C)OS(C)(=O)=O,1.6478,81.11,-0.28008,0.05879,0.33887,0.174821,40.049,-821.458866,-821.447672,-821.446728,-821.496062,9
142843,CCC(CO)S(C)(=O)=O,2.9096,81.04,-0.2749,0.05436,0.32926,0.175717,40.157,-821.441547,-821.430486,-821.429542,-821.477684,9
142844,CCCC(=O)S(C)(=O)=O,1.1529,81.78,-0.25732,-0.05547,0.20185,0.150618,38.554,-820.262374,-820.251062,-820.250118,-820.300512,9
142845,CCCC(O)S(C)(=O)=O,1.801,82.24,-0.26884,0.05606,0.3249,0.175235,40.2,-821.449659,-821.438509,-821.437565,-821.486525,9
142846,CCCCOS(C)(=O)=O,1.7051,83.04,-0.28429,0.0648,0.34909,0.175406,39.238,-821.457219,-821.445858,-821.444913,-821.495764,9
142847,CC=C(C=O)S(N)(=O)=O,5.2352,77.73,-0.27485,-0.08613,0.18872,0.11762,35.449,-835.107445,-835.097564,-835.09662,-835.142386,9
142848,CC=C(CO)S(N)(=O)=O,-2.5617,78.88,-0.26618,-0.02382,0.24236,0.141258,38.138,-836.289336,-836.278798,-836.277854,-836.325382,9
142849,CC=CC(=O)S(N)(=O)=O,1.4436,79.58,-0.25811,-0.07713,0.18098,0.116615,36.41,-835.109823,-835.099272,-835.098328,-835.146631,9
142850,CC=CC(O)S(N)(=O)=O,3.7179,79.89,-0.26111,-0.00909,0.25202,0.140134,38.676,-836.294091,-836.283188,-836.282244,-836.330887,9
142851,CC=CCOS(N)(=O)=O,-1.3574,79.77,-0.26246,0.00161,0.26407,0.140626,37.393,-836.298936,-836.288168,-836.287224,-836.336601,9
142852,C=C(C)C(=O)S(N)(=O)=O,-2.5814,76.74,-0.26467,-0.08504,0.17963,0.11697,36.201,-835.109457,-835.099154,-835.09821,-835.145805,9
142853,C=C(C)C(O)S(N)(=O)=O,-2.9843,77.19,-0.26121,-0.01217,0.24904,0.140933,38.107,-836.297591,-836.287283,-836.286339,-836.332916,9
142854,C=C(C)COS(N)(=O)=O,1.1799,77.45,-0.26535,0.00036,0.26571,0.141022,37.135,-836.300707,-836.290281,-836.289336,-836.337736,9
142855,CC(=CC=O)S(N)(=O)=O,-0.6666,79.08,-0.26291,-0.08133,0.18158,0.116998,36.025,-835.104679,-835.094417,-835.093473,-835.140684,9
142856,CC(=CCO)S(N)(=O)=O,-0.1689,79.16,-0.27079,-0.02226,0.24853,0.140741,38.52,-836.289828,-836.278919,-836.277975,-836.326709,9
142857,CC(=O)C(C)S(N)(=O)=O,-2.7676,74.84,-0.26999,-0.04642,0.22357,0.140329,38.014,-836.326263,-836.315712,-836.314768,-836.361945,9
142858,CC(C)(C=O)S(N)(=O)=O,-3.0729,74.81,-0.27461,-0.05976,0.21485,0.139871,38.553,-836.313976,-836.303376,-836.302431,-836.349282,9
142859,CC(C)(C)OS(N)(=O)=O,-0.7674,77.15,-0.28033,0.05111,0.33144,0.163017,40.687,-837.51488,-837.503887,-837.502943,-837.550896,9
142860,CC(C)(CO)S(N)(=O)=O,-1.5586,76.92,-0.26736,0.04937,0.31673,0.164225,40.653,-837.50757,-837.496728,-837.495784,-837.542735,9
142861,CC(C)C(=O)S(N)(=O)=O,-1.5298,76.49,-0.26019,-0.05698,0.20321,0.139959,38.604,-836.311971,-836.300995,-836.300051,-836.349913,9
142862,CC(C)C(O)S(N)(=O)=O,1.7573,77.81,-0.27285,0.04532,0.31817,0.163935,40.695,-837.497189,-837.486085,-837.48514,-837.53342,9
142863,CC(C)COS(N)(=O)=O,1.3252,77.36,-0.29183,0.04789,0.33972,0.164529,39.043,-837.511271,-837.500384,-837.49944,-837.548499,9
142864,CC(CC=O)S(N)(=O)=O,-3.5669,74.84,-0.27919,-0.04687,0.23232,0.140768,36.99,-836.315494,-836.305295,-836.304351,-836.351029,9
142865,CC(CCO)S(N)(=O)=O,-2.835,77.22,-0.2705,0.05601,0.32651,0.164845,39.795,-837.497635,-837.48664,-837.485696,-837.53418,9
142866,CC#CC(=O)S(N)(=O)=O,4.0022,78.11,-0.271,-0.08472,0.18628,0.092756,35.354,-833.875584,-833.86493,-833.863985,-833.914228,9
142867,CC#CC(O)S(N)(=O)=O,3.2692,77.37,-0.26265,0.0135,0.27615,0.116746,37.439,-835.065676,-835.054803,-835.053859,-835.103347,9
142868,CC#CCOS(N)(=O)=O,2.0832,77.37,-0.26258,0.01363,0.27621,0.117244,34.102,-835.071135,-835.061389,-835.060445,-835.107345,9
142869,CCC(C=O)S(N)(=O)=O,5.1667,74.31,-0.28102,-0.05644,0.22458,0.140714,37.139,-836.307578,-836.297177,-836.296233,-836.343532,9
142870,CCC(C)(O)S(N)(=O)=O,1.4164,77.7,-0.27065,0.04788,0.31853,0.163527,41.151,-837.508748,-837.49762,-837.496675,-837.544598,9
142871,CCC(C)OS(N)(=O)=O,0.1441,77.57,-0.28135,0.05198,0.33333,0.163981,39.571,-837.512632,-837.501492,-837.500548,-837.550622,9
142872,CCC(CO)S(N)(=O)=O,-1.5649,77.08,-0.26633,0.0525,0.31883,0.165391,39.19,-837.501953,-837.491288,-837.490344,-837.537678,9
142873,CCCC(=O)S(N)(=O)=O,1.6822,76.4,-0.26188,-0.06012,0.20176,0.140632,37.623,-836.315047,-836.304178,-836.303234,-836.353175,9
142874,CCCC(O)S(N)(=O)=O,1.5599,78.13,-0.27606,0.04657,0.32263,0.164391,39.814,-837.503523,-837.492433,-837.491488,-837.540483,9
142875,CCCCOS(N)(=O)=O,-0.7546,78.61,-0.2867,0.05226,0.33896,0.164603,38.806,-837.508363,-837.497197,-837.496253,-837.546545,9
142876,C#CC(=C)S(=O)(=O)C#C,2.3552,82.72,-0.27211,-0.07033,0.20178,0.080933,34.192,-779.403617,-779.394114,-779.393169,-779.438466,9
142877,C=CC=CS(=O)(=O)C=C,-2.3443,97.29,-0.25677,-0.06947,0.1873,0.128967,35.486,-781.887029,-781.877116,-781.876172,-781.922793,9
142878,C#CS(=O)(=O)C=CC=C,-2.9594,94.66,-0.26372,-0.07553,0.18819,0.105416,34.499,-780.642572,-780.632895,-780.631951,-780.677954,9
142879,C=CC(=C)S(=O)(=O)C=C,1.4576,88.1,-0.25579,-0.05933,0.19646,0.128933,35.696,-781.882329,-781.87256,-781.871616,-781.917389,9
142880,C#CS(=O)(=O)C(=C)C=C,-2.2125,85.4,-0.26041,-0.0628,0.19761,0.105279,34.765,-780.636977,-780.627402,-780.626457,-780.67173,9
142881,C=CC#CS(=O)(=O)C=C,-2.852,94.72,-0.26774,-0.07274,0.195,0.105645,34.245,-780.646005,-780.636068,-780.635124,-780.682968,9
142882,C#CS(=O)(=O)C#CC=C,3.5302,91.81,-0.27476,-0.07947,0.19529,0.081981,33.279,-779.399087,-779.389345,-779.388401,-779.436149,9
142883,C=CCCS(=O)(=O)C=C,-1.9836,88.47,-0.26598,-0.03795,0.22803,0.152122,37.208,-783.090641,-783.080188,-783.079244,-783.127398,9
142884,C#CS(=O)(=O)CCC=C,-1.022,86.63,-0.27016,-0.02684,0.24332,0.128573,36.218,-781.845652,-781.83535,-781.834406,-781.882355,9
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142987,CCC#CS(=O)(=O)NN,-1.4242,82.92,-0.26846,-0.00626,0.2622,0.130262,37.112,-815.139097,-815.128384,-815.12744,-815.176593,9
142988,CCCCS(=O)(=O)NN,3.3728,82.6,-0.26922,0.05487,0.32409,0.177345,39.772,-817.592882,-817.581686,-817.580742,-817.630435,9
142989,CC=C(C)S(=O)(=O)NO,-2.391,80.74,-0.26053,-0.02173,0.2388,0.140033,38.545,-836.244088,-836.233236,-836.232292,-836.280317,9
142990,CC=CCS(=O)(=O)NO,2.7703,80.58,-0.25653,-0.00918,0.24735,0.140056,37.866,-836.241674,-836.230886,-836.229942,-836.278892,9
142991,C=C(C)CS(=O)(=O)NO,-1.149,79.91,-0.2572,-0.00812,0.24908,0.139666,38.201,-836.235219,-836.224339,-836.223395,-836.272449,9
142992,C=CC(C)S(=O)(=O)NO,-2.4402,79.44,-0.25808,-0.01802,0.24006,0.139994,38.297,-836.230052,-836.219176,-836.218231,-836.266748,9
142993,CC(C)=CS(=O)(=O)NO,-4.3202,81.48,-0.25685,-0.04215,0.2147,0.139311,38.707,-836.237779,-836.226687,-836.225743,-836.274774,9
142994,CC(C)(C)S(=O)(=O)NO,-1.0543,78.93,-0.26923,0.04228,0.31151,0.162985,41.107,-837.451608,-837.440495,-837.439551,-837.487378,9
142995,CC(C)CS(=O)(=O)NO,3.0068,79.75,-0.2605,0.03219,0.29269,0.163146,40.163,-837.444453,-837.433126,-837.432181,-837.481784,9
142996,C#CC(C)S(=O)(=O)NO,3.4195,74.79,-0.26885,0.00281,0.27166,0.116155,37.373,-835.001549,-834.9912,-834.990256,-835.036883,9
142997,CC#CCS(=O)(=O)NO,3.5533,78.77,-0.26124,0.01304,0.27428,0.11611,37.046,-835.008557,-834.997537,-834.996593,-835.046781,9
142998,CCC=CS(=O)(=O)NO,-3.4974,81.31,-0.27133,-0.03077,0.24056,0.140263,37.655,-836.234903,-836.224142,-836.223197,-836.272201,9
142999,C=C(CC)S(=O)(=O)NO,1.0942,78.56,-0.27415,-0.03332,0.24083,0.140522,37.857,-836.23677,-836.226235,-836.225291,-836.272914,9
143000,CCC(C)S(=O)(=O)NO,2.2936,79.36,-0.25826,0.02915,0.28741,0.163486,40.218,-837.443397,-837.432027,-837.431082,-837.480534,9
143001,CCC#CS(=O)(=O)NO,3.8809,81.27,-0.26751,-0.02828,0.23923,0.116936,36.55,-834.995214,-834.98438,-834.983435,-835.035366,9
143002,CCCCS(=O)(=O)NO,1.029,78.9,-0.27394,0.03956,0.3135,0.164201,39.223,-837.444952,-837.433957,-837.433012,-837.48244,9
143003,CCC=CS(=O)(=O)OC,-2.3364,83.36,-0.27947,-0.02705,0.25242,0.152094,37.56,-820.241875,-820.23101,-820.230066,-820.279225,9
143004,C=C(CC)S(=O)(=O)OC,0.7749,80.49,-0.28674,-0.03244,0.2543,0.152442,37.699,-820.241652,-820.231008,-820.230063,-820.277998,9
143005,CCC(C)S(=O)(=O)OC,0.9803,81.46,-0.28404,0.05881,0.34285,0.175534,39.877,-821.452788,-821.441397,-821.440453,-821.490342,9
143006,CCC#CS(=O)(=O)OC,2.3432,83.15,-0.2817,-0.01672,0.26498,0.128892,36.321,-819.002305,-818.991409,-818.990464,-819.041307,9
143007,CCCCS(=O)(=O)OC,-1.3171,82.8,-0.3011,0.06284,0.36394,0.175714,39.171,-821.452461,-821.441073,-821.440129,-821.490712,9
143008,CC=Cn1ccc(Cl)c1,-3.1135,97.03,-0.21352,-0.01088,0.20264,0.133706,32.398,-786.368947,-786.360015,-786.35907,-786.403967,9
143009,C=C(C)n1ccc(Cl)c1,-3.2228,92.59,-0.21658,-0.0141,0.20248,0.133905,32.358,-786.368164,-786.359563,-786.358619,-786.402374,9
143010,CC(C)n1ccc(Cl)c1,4.0312,90.61,-0.20772,0.03533,0.24305,0.157131,34.421,-787.575343,-787.566061,-787.565117,-787.610507,9
143011,CCCn1ccc(Cl)c1,3.945,91.25,-0.20899,0.03192,0.24091,0.157612,33.745,-787.573568,-787.564247,-787.563303,-787.609367,9
143012,CC=Cn1cc(Cl)cn1,2.2277,93.56,-0.22618,-0.02573,0.20045,0.122464,30.892,-802.411191,-802.402553,-802.401609,-802.445717,9
143013,C=C(C)n1cc(Cl)cn1,1.7627,89.6,-0.22655,-0.02665,0.1999,0.122612,30.855,-802.411302,-802.402974,-802.40203,-802.445252,9
143014,CC(C)n1cc(Cl)cn1,-2.7846,86.78,-0.23409,0.01307,0.24716,0.145788,32.95,-803.61915,-803.610037,-803.609093,-803.655392,9
143015,CCCn1cc(Cl)cn1,-2.4612,86.56,-0.234,0.01028,0.24428,0.146512,32.156,-803.616756,-803.607778,-803.606834,-803.652296,9
143016,C=CCn1ccc(=O)s1,-5.1271,91.52,-0.21411,-0.02803,0.18608,0.120585,32.067,-760.880505,-760.871545,-760.870601,-760.915948,9
143017,CC=Cn1ccc(=O)s1,-4.7167,99.27,-0.20914,-0.04521,0.16393,0.12014,30.671,-760.890657,-760.882371,-760.881427,-760.924162,9
143018,C=C(C)n1ccc(=O)s1,-4.3548,94.23,-0.21543,-0.04299,0.17244,0.120183,32.684,-760.892045,-760.883206,-760.882261,-760.926267,9
143019,CC(C)n1ccc(=O)s1,-5.6611,91.67,-0.21112,-0.02382,0.1873,0.143658,34.673,-762.097835,-762.088356,-762.087411,-762.133175,9
143020,CCCn1ccc(=O)s1,5.0456,91.67,-0.21208,-0.02381,0.18827,0.144223,33.9,-762.096686,-762.08727,-762.086326,-762.132698,9
143021,C=CCN1CCNC1=S,-1.3412,97.97,-0.20157,-0.00129,0.20028,0.158807,33.254,-742.210426,-742.20122,-742.200276,-742.245825,9
143022,CC=CN1CCNC1=S,-0.1939,103.53,-0.20393,-0.01058,0.19335,0.157492,30.467,-742.220428,-742.212097,-742.211153,-742.254425,9
143023,C=C(C)N1CCNC1=S,0.4925,100.18,-0.20205,-0.01232,0.18973,0.158328,32.033,-742.213863,-742.205342,-742.204398,-742.249578,9
143024,CC(C)N1CCNC1=S,1.6763,97.72,-0.19872,0.00673,0.20545,0.181776,35.893,-743.426131,-743.416377,-743.415433,-743.461616,9
143025,CCCN1CCNC1=S,1.4166,97.53,-0.19946,0.00617,0.20563,0.182352,35.14,-743.423113,-743.413457,-743.412513,-743.458737,9
143026,C=CCN1CCS1(=O)=O,-2.376,81.08,-0.24964,0.00184,0.25148,0.143098,33.734,-799.141752,-799.132457,-799.131513,-799.176785,9
143027,CC=CN1CCS1(=O)=O,0.0728,85.08,-0.22116,0.00528,0.22644,0.142225,34.488,-799.150699,-799.140964,-799.14002,-799.186611,9
143028,C=C(C)N1CCS1(=O)=O,-0.8094,82.34,-0.22243,0.02012,0.24255,0.142493,34.595,-799.156426,-799.146969,-799.146024,-799.191387,9
143029,CC(C)N1CCS1(=O)=O,1.1858,81.28,-0.24446,0.05428,0.29874,0.165922,36.435,-800.357884,-800.34796,-800.347016,-800.393225,9
143030,CCCN1CCS1(=O)=O,0.1405,81.64,-0.25229,0.05266,0.30495,0.166519,35.591,-800.356863,-800.34703,-800.346086,-800.392707,9
143031,C=CCN1C=C[SH]=C1[NH],0.2076,92.35,-0.19032,0.00717,0.19749,0.133132,32.901,-740.996452,-740.987545,-740.986601,-741.031338,9
143032,CC=CN1C=C[SH]=C1[NH],-0.2837,97.47,-0.1917,0.00519,0.19689,0.132903,33.343,-741.005925,-740.996978,-740.996034,-741.040123,9
143033,C=C(C)N1C=C[SH]=C1[NH],0.2477,94.4,-0.19388,0.00407,0.19795,0.133282,33.052,-741.002002,-740.993427,-740.992483,-741.036182,9
143034,CC(C)N1C=C[SH]=C1[NH],0.3117,93.15,-0.18927,0.01115,0.20042,0.156241,35.522,-742.213265,-742.203915,-742.202971,-742.247592,9
143035,CCCN1C=C[SH]=C1[NH],0.8454,93.06,-0.18972,0.01177,0.20149,0.156779,34.731,-742.212879,-742.203544,-742.2026,-742.247922,9
143036,C=CCn1ccsc1=O,-2.6206,88.76,-0.21307,-0.00785,0.20522,0.12128,31.582,-760.906173,-760.897505,-760.896561,-760.940867,9
143037,CC=Cn1ccsc1=O,1.6622,93.62,-0.21191,-0.01181,0.2001,0.120833,32.208,-760.9152,-760.906348,-760.905404,-760.949694,9
143038,C=C(C)n1ccsc1=O,1.1088,88.69,-0.21487,-0.01274,0.20213,0.120598,32.325,-760.912388,-760.903723,-760.902779,-760.946431,9
143039,CC(C)N1[CH]C=[SH]C1=O,2.4023,88.43,-0.21004,0.00589,0.21593,0.14421,34.266,-762.123024,-762.11378,-762.112836,-762.157757,9
143040,CCCN1[CH]C=[SH]C1=O,-1.9101,87.94,-0.21104,0.00414,0.21518,0.144837,33.494,-762.12048,-762.111329,-762.110384,-762.155568,9
143041,C=CCN1CN=C([NH])S1,-5.6165,93.31,-0.21199,-0.02921,0.18278,0.121187,31.865,-757.038264,-757.029358,-757.028414,-757.07354,9
143042,CC=CN1CN=C([NH])S1,4.7569,100.15,-0.20937,-0.04473,0.16464,0.120617,30.563,-757.046073,-757.037766,-757.036821,-757.079725,9
143043,C=C(C)N1CN=C([NH])S1,-4.8497,95.33,-0.21446,-0.04283,0.17163,0.120615,32.596,-757.048447,-757.039571,-757.038627,-757.08282,9
143044,CC(C)N1CN=C([NH])S1,5.8491,93.22,-0.20887,-0.02452,0.18435,0.143999,34.622,-758.256413,-758.246878,-758.245933,-758.292028,9
143045,CCCN1CN=C([NH])S1,-5.5578,93.4,-0.20995,-0.02783,0.18212,0.14465,33.825,-758.251959,-758.242511,-758.241567,-758.288033,9
143046,C=CCn1cnc(=O)s1,-6.17,87.13,-0.23499,-0.03751,0.19748,0.1094,30.713,-776.946716,-776.938033,-776.937089,-776.981649,9
143047,CC=Cn1cnc(=O)s1,-6.1898,92.83,-0.22855,-0.05767,0.17088,0.108779,29.419,-776.953517,-776.945428,-776.944484,-776.986929,9
143048,C=C(C)n1cnc(=O)s1,5.9824,88.31,-0.23571,-0.05203,0.18368,0.108773,31.442,-776.95614,-776.947467,-776.946523,-776.990298,9
143049,CC(C)n1cnc(=O)s1,6.8236,86.58,-0.23079,-0.03385,0.19694,0.1323,31.44,-778.162654,-778.154222,-778.153278,-778.196111,9
143050,CCCn1cnc(=O)s1,-6.4748,87.98,-0.23338,-0.03503,0.19835,0.132888,32.71,-778.162596,-778.153319,-778.152375,-778.198158,9
143051,C=CCN1C=N[SH]=C1[NH],-2.1138,87.47,-0.2149,-0.00753,0.20737,0.121869,31.471,-757.053665,-757.044997,-757.044053,-757.088378,9
143052,CC=CN1C=N[SH]=C1[NH],1.8251,92.36,-0.21484,-0.01059,0.20425,0.121567,31.961,-757.062684,-757.053966,-757.053022,-757.096724,9
143053,C=C(C)N1C=N[SH]=C1[NH],-1.9859,88.65,-0.21815,-0.01822,0.19993,0.121244,32.149,-757.061215,-757.052594,-757.05165,-757.095071,9
143054,CC(C)N1C=N[SH]=C1[NH],-2.6359,88.7,-0.21265,-0.00333,0.20932,0.14482,34.106,-758.272028,-758.262781,-758.261837,-758.307102,9
143055,CCCN1C=N[SH]=C1[NH],2.3039,88.28,-0.21452,-0.00553,0.20899,0.145537,33.295,-758.270381,-758.261284,-758.26034,-758.305261,9
143056,C=CCn1cnsc1=O,2.8116,82.7,-0.23887,-0.01613,0.22274,0.109792,30.316,-776.9592,-776.950691,-776.949747,-776.994027,9
143057,CC=Cn1cnsc1=O,-3.2797,88.34,-0.23624,-0.03,0.20624,0.109297,30.922,-776.968786,-776.960086,-776.959142,-777.003567,9
143058,C=C(C)n1cnsc1=O,3.0542,84.31,-0.2376,-0.02262,0.21498,0.10977,30.644,-776.965593,-776.957376,-776.956431,-776.999692,9
143059,CC(C)n1cnsc1=O,2.9941,83.38,-0.23769,-0.01412,0.22357,0.133001,32.869,-778.177719,-778.168815,-778.167871,-778.211748,9
143060,CCCn1cnsc1=O,3.0396,83.23,-0.23833,-0.01478,0.22355,0.133412,32.157,-778.175536,-778.166579,-778.165635,-778.210539,9
143061,C=CCN1CS(=O)(=O)C1,-3.6155,81.39,-0.2494,0.0051,0.2545,0.14228,34.094,-799.123233,-799.113948,-799.113003,-799.158034,9
143062,CC(C)N1CS(=O)(=O)C1,-4.7606,83.61,-0.24647,0.03472,0.28119,0.165098,36.497,-800.33978,-800.329953,-800.329009,-800.374953,9
143063,CCCN1CS(=O)(=O)C1,3.9443,83.49,-0.24561,0.0366,0.28221,0.165797,36.04,-800.335743,-800.325883,-800.324939,-800.371478,9
143064,C=CCn1ncc(=O)s1,3.7479,86.39,-0.22909,-0.05534,0.17375,0.108537,31.053,-776.912209,-776.903485,-776.902541,-776.947342,9
143065,CC=Cn1ncc(=O)s1,3.6455,97.55,-0.21741,-0.06805,0.14936,0.1082,31.624,-776.923357,-776.91443,-776.913486,-776.958375,9
143066,C=C(C)n1ncc(=O)s1,3.2379,92.75,-0.22049,-0.06956,0.15093,0.108099,31.683,-776.923693,-776.91501,-776.914066,-776.958711,9
143067,CC(C)n1ncc(=O)s1,-4.194,89.21,-0.22558,-0.05227,0.17331,0.131508,33.725,-778.132019,-778.122701,-778.121757,-778.167242,9
143068,CCCn1ncc(=O)s1,4.0039,88.83,-0.22506,-0.05298,0.17208,0.132154,32.965,-778.12816,-778.118887,-778.117943,-778.163981,9
143069,C=CCN1N=C[SH]=C1[NH],-0.6841,89.21,-0.21192,-0.01445,0.19747,0.121248,31.826,-757.034892,-757.026105,-757.025161,-757.069989,9
143070,CC=CN1N=C[SH]=C1[NH],1.2269,94.57,-0.20584,-0.01805,0.18779,0.121051,32.243,-757.044168,-757.035409,-757.034465,-757.078217,9
143071,C=C(C)N1N=C[SH]=C1[NH],1.2709,91.53,-0.20957,-0.01961,0.18996,0.121108,32.145,-757.042453,-757.03397,-757.033026,-757.076327,9
143072,CC(C)N1N=C[SH]=C1[NH],-0.6626,90.01,-0.21056,-0.01229,0.19827,0.144342,34.465,-758.251766,-758.242533,-758.241588,-758.286185,9
143073,CCCN1N=C[SH]=C1[NH],0.4813,89.87,-0.21044,-0.0134,0.19704,0.144744,33.723,-758.250755,-758.241461,-758.240517,-758.286362,9
143074,C=CCn1ncsc1=O,-0.2995,84.5,-0.23947,-0.02299,0.21648,0.109436,30.505,-776.942698,-776.934128,-776.933184,-776.977787,9
143075,CC=Cn1ncsc1=O,0.2448,89.34,-0.22542,-0.02534,0.20008,0.109103,31.029,-776.951828,-776.943233,-776.942288,-776.985853,9
143076,C=C(C)n1ncsc1=O,-0.0243,86.36,-0.22891,-0.02652,0.20239,0.109157,30.961,-776.950684,-776.942364,-776.94142,-776.984582,9
143077,CC(C)n1ncsc1=O,-0.2134,84.93,-0.23741,-0.02059,0.21682,0.132559,33.114,-778.160423,-778.151421,-778.150477,-778.194716,9
143078,CCCn1ncsc1=O,-0.7656,85.96,-0.23776,-0.0213,0.21646,0.133009,32.414,-778.159331,-778.150228,-778.149284,-778.194781,9
143079,C=CCN1[SH]=CC=C1[NH],1.1492,93.64,-0.19454,-0.02211,0.17243,0.13261,32.737,-740.974568,-740.965556,-740.964612,-741.010343,9
143080,CC=CN1[SH]=CC=C1[NH],0.7379,99.17,-0.19632,-0.03412,0.1622,0.131975,31.492,-740.987108,-740.97874,-740.977796,-741.020786,9
143081,C=C(C)N1[SH]=CC=C1[NH],-0.1884,94.68,-0.19777,-0.03524,0.16253,0.132149,33.502,-740.981593,-740.972603,-740.971659,-741.016282,9
143082,CC(C)N1[SH]=CC=C1[NH],-1.4146,93.7,-0.19205,-0.01841,0.17364,0.155711,35.337,-742.191825,-742.182391,-742.181447,-742.226582,9
143083,CCCN1[SH]=CC=C1[NH],-0.7272,94.18,-0.19228,-0.02004,0.17224,0.156249,34.666,-742.190393,-742.180889,-742.179945,-742.226077,9
143084,C=CCN1[SH]=C[CH]C1=O,-0.4751,89.26,-0.21799,-0.03256,0.18543,0.120871,31.471,-760.885793,-760.877088,-760.876143,-760.92058,9
143085,CC=CN1[SH]=C[CH]C1=O,1.6826,92.84,-0.21056,-0.03982,0.17074,0.120379,32.17,-760.892643,-760.883763,-760.882819,-760.927112,9
143086,C=C(C)N1[SH]=C[CH]C1=O,-1.6782,89.58,-0.21768,-0.04574,0.17194,0.120321,30.224,-760.891885,-760.884186,-760.883242,-760.924263,9
143087,CC(C)n1sccc1=O,-0.0493,88.56,-0.21452,-0.02953,0.18499,0.143649,34.208,-762.102579,-762.093227,-762.092282,-762.137896,9
143088,CCCn1sccc1=O,0.7656,88.09,-0.21606,-0.03147,0.18459,0.144348,33.398,-762.099939,-762.09069,-762.089745,-762.135532,9
143089,C=CCN1[SH]=CN=C1[NH],-2.8056,89.43,-0.21077,-0.04001,0.17076,0.121025,31.546,-757.030163,-757.021345,-757.0204,-757.065814,9
143090,CC=CN1[SH]=CN=C1[NH],-2.5164,94.92,-0.208,-0.05073,0.15727,0.120303,30.342,-757.042466,-757.034262,-757.033318,-757.076138,9
143091,C=C(C)N1[SH]=CN=C1[NH],-1.4774,90.48,-0.21262,-0.04951,0.16311,0.120484,32.334,-757.037172,-757.028337,-757.027393,-757.072028,9
143092,CC(C)N1SC=NC1[NH],1.4125,89.23,-0.20602,-0.03614,0.16988,0.144013,32.353,-758.244338,-758.235762,-758.234818,-758.277924,9
143093,CCCN1[SH]=CN=C1[NH],-2.0799,90.06,-0.20822,-0.03848,0.16974,0.144642,33.489,-758.246003,-758.23668,-758.235735,-758.281647,9
143094,C=CCn1scnc1=O,-2.4234,84.9,-0.23566,-0.05051,0.18515,0.109296,30.305,-776.943322,-776.934776,-776.933831,-776.978118,9
143095,CC=Cn1scnc1=O,-0.4634,88.34,-0.22143,-0.05641,0.16502,0.10877,31.012,-776.949911,-776.941188,-776.940244,-776.984436,9
143096,C=C(C)n1scnc1=O,-0.3041,85.16,-0.22914,-0.06171,0.16743,0.108723,29.042,-776.949526,-776.941992,-776.941048,-776.981881,9
143097,CC(C)n1scnc1=O,1.8157,84.37,-0.23183,-0.04766,0.18417,0.132081,33.031,-778.16057,-778.151392,-778.150447,-778.195822,9
143098,CCCn1scnc1=O,-1.1447,84.04,-0.23295,-0.04859,0.18436,0.132792,32.269,-778.156925,-778.147859,-778.146915,-778.192274,9
143099,C=CCN1[SH]=NC=C1[NH],2.2773,89.23,-0.20613,-0.04639,0.15974,0.120916,31.7,-757.023924,-757.015083,-757.014139,-757.059019,9
143100,CC=CN1[SH]=NC=C1[NH],-2.5427,93.57,-0.20622,-0.0536,0.15262,0.12058,32.21,-757.033593,-757.024656,-757.023712,-757.068155,9
143101,C=C(C)N1[SH]=NC=C1[NH],-2.5277,90.51,-0.20788,-0.05462,0.15326,0.12054,32.294,-757.033808,-757.02508,-757.024136,-757.06796,9
143102,CC(C)N1[SH]=NC=C1[NH],3.3281,89.93,-0.2037,-0.04394,0.15976,0.143946,34.271,-758.241942,-758.232645,-758.2317,-758.276693,9
143103,CCCN1[SH]=NC=C1[NH],2.9209,89.88,-0.20512,-0.04546,0.15966,0.144511,33.528,-758.239449,-758.230172,-758.229228,-758.27481,9
143104,C=CCn1sncc1=O,1.1538,83.81,-0.22936,-0.05846,0.1709,0.109007,30.495,-776.930706,-776.922077,-776.921133,-776.965943,9
143105,CC=Cn1sncc1=O,-1.6435,90.72,-0.22474,-0.07066,0.15408,0.10856,31.093,-776.943363,-776.93467,-776.933726,-776.977605,9
143106,C=C(C)n1sncc1=O,1.2553,86.15,-0.22502,-0.06722,0.1578,0.108673,31.018,-776.940301,-776.931927,-776.930983,-776.974082,9
143107,CC(C)n1sncc1=O,1.0221,84.08,-0.22744,-0.0558,0.17164,0.132209,33.075,-778.148822,-778.139785,-778.138841,-778.183128,9
143108,CCCn1sncc1=O,-1.6788,84.46,-0.22793,-0.0569,0.17103,0.132576,32.382,-778.146889,-778.13781,-778.136865,-778.182288,9
143109,C=C(C#N)c1cccs1,-2.9636,94.5,-0.23443,-0.06981,0.16462,0.098388,29.624,-722.571973,-722.563937,-722.562992,-722.606229,9
143110,C=CCNc1cccs1,1.2487,98.66,-0.18563,0.00308,0.18871,0.144772,33.657,-724.939403,-724.930305,-724.929361,-724.975114,9
143111,C#CCNc1cccs1,-1.4287,94.86,-0.18084,0.01579,0.19663,0.119397,32.013,-723.706261,-723.697473,-723.696529,-723.741153,9
143112,CC(C)(N)c1cccs1,-0.499,95.28,-0.22558,-0.00619,0.21939,0.167627,36.918,-726.157113,-726.147562,-726.146618,-726.191835,9
143113,CC(C)Nc1cccs1,-1.634,98.12,-0.17284,0.0187,0.19154,0.166641,35.373,-726.15205,-726.142607,-726.141662,-726.186992,9
143114,CC(C#N)c1cccs1,2.5513,89.43,-0.24283,-0.02509,0.21774,0.121679,31.644,-723.775672,-723.767007,-723.766063,-723.810366,9
143115,CC(CN)c1cccs1,0.0683,95.32,-0.22194,-0.0053,0.21664,0.168904,35.668,-726.155741,-726.146191,-726.145247,-726.191276,9
143116,CCC(N)c1cccs1,-1.3095,95.83,-0.22228,-0.00605,0.21623,0.168664,33.784,-726.155617,-726.146972,-726.146028,-726.189012,9
143117,CCCNc1cccs1,-1.7941,97.95,-0.18159,0.01334,0.19493,0.168291,35.79,-726.154243,-726.144603,-726.143659,-726.18999,9
143118,C=CC[N]C1=[SH]NC=C1,2.7052,98.92,-0.19952,-0.02386,0.17566,0.132172,33.186,-740.970104,-740.960937,-740.959993,-741.006013,9
143119,C#CCN=c1cc[nH]s1,-4.3073,94.79,-0.19821,-0.01969,0.17852,0.107234,31.282,-739.741023,-739.732389,-739.731445,-739.775883,9
143120,CC(C)[N]C1=[SH]NC=C1,-2.4449,98.14,-0.18615,-0.01211,0.17404,0.154646,34.617,-742.182,-742.172587,-742.171643,-742.216718,9
143121,CCCN=c1cc[nH]s1,3.2637,99.81,-0.1875,-0.0147,0.1728,0.154777,33.858,-742.184829,-742.175343,-742.174399,-742.220834,9
143122,C=C(C#N)c1ccns1,0.6472,88.68,-0.26287,-0.08733,0.17554,0.086796,28.409,-738.621411,-738.613539,-738.612595,-738.655719,9
143123,CC(C)(N)c1ccns1,3.6326,91.18,-0.24819,-0.01971,0.22848,0.156207,35.611,-742.214197,-742.204875,-742.203931,-742.248463,9
143124,CC(C#N)c1ccns1,0.5423,84.6,-0.27107,-0.04537,0.2257,0.11005,30.441,-739.825696,-739.817175,-739.816231,-739.860837,9
143125,CC(CN)c1ccns1,-2.5203,91.61,-0.24297,-0.02398,0.21899,0.157193,34.596,-742.207662,-742.198184,-742.19724,-742.243433,9
143126,CCC(N)c1ccns1,2.8237,90.57,-0.24568,-0.02816,0.21752,0.15687,34.719,-742.207724,-742.19822,-742.197276,-742.243192,9
143127,C=C(C#N)c1ccsc1,-2.4796,92.74,-0.24083,-0.06626,0.17457,0.098449,29.599,-722.572964,-722.56497,-722.564026,-722.606947,9
143128,C=CCNc1ccsc1,-1.5908,97.67,-0.19246,0.0036,0.19606,0.144883,33.534,-724.942812,-724.93378,-724.932835,-724.977884,9
143129,C#CCNc1ccsc1,-1.7189,94.26,-0.18484,-8e-05,0.18476,0.119753,31.808,-723.706962,-723.698316,-723.697372,-723.741512,9
143130,CC(C)(N)c1ccsc1,1.5309,95.57,-0.22485,-0.00171,0.22314,0.167755,36.82,-726.160237,-726.150779,-726.149834,-726.194539,9
143131,CC(C)Nc1ccsc1,1.8365,97.9,-0.18826,0.00259,0.19085,0.167828,36.109,-726.1583,-726.148744,-726.1478,-726.19367,9
143132,CC(C#N)c1ccsc1,-1.7908,88.89,-0.24526,-0.02024,0.22502,0.121659,31.656,-723.777669,-723.769056,-723.768112,-723.812035,9
143133,CC(CN)c1ccsc1,2.4823,95.9,-0.21845,0.00431,0.22276,0.168867,35.727,-726.153824,-726.144358,-726.143414,-726.188931,9
143134,CCC(N)c1ccsc1,-1.3372,95.34,-0.2305,-0.00663,0.22387,0.168391,35.959,-726.155651,-726.145988,-726.145043,-726.191129,9
143135,CCCNc1ccsc1,1.7444,98.02,-0.18957,0.00553,0.1951,0.168412,35.446,-726.156986,-726.147476,-726.146532,-726.192411,9
143136,C=C(C#N)c1ccsn1,2.5443,88.35,-0.2569,-0.07791,0.17899,0.086886,28.333,-738.626797,-738.619054,-738.61811,-738.66023,9
143137,C=CCNc1ccsn1,-0.2834,90.69,-0.20416,-0.01197,0.19219,0.133467,32.419,-741.001661,-740.992837,-740.991893,-741.036685,9
143138,C#CCNc1ccsn1,1.5688,90.09,-0.20444,-0.01699,0.18745,0.108559,30.275,-739.768125,-739.759897,-739.758952,-739.802234,9
143139,CC(C)(N)c1ccsn1,-0.8367,91.44,-0.24015,-0.02409,0.21606,0.156053,35.682,-742.215413,-742.206086,-742.205142,-742.249971,9
143140,CC(C)Nc1ccsn1,-2.0,94.14,-0.2026,-0.01352,0.18908,0.15637,34.871,-742.219834,-742.210499,-742.209555,-742.254888,9
143141,CC(C#N)c1ccsn1,-2.1774,84.99,-0.26841,-0.04502,0.22339,0.109955,30.499,-739.831328,-739.822862,-739.821917,-739.866125,9
143142,CC(CN)c1ccsn1,-1.8083,91.5,-0.23459,-0.01833,0.21626,0.156809,34.747,-742.209079,-742.199609,-742.198664,-742.244454,9
143143,CCC(N)c1ccsn1,-0.309,90.85,-0.23172,-0.03044,0.20128,0.156836,34.674,-742.211181,-742.201744,-742.2008,-742.246892,9
143144,CCCNc1ccsn1,1.2526,94.56,-0.19634,-0.00701,0.18933,0.155977,33.032,-742.218031,-742.208852,-742.207908,-742.253747,9
143145,C=C(C#N)c1cncs1,-1.1843,88.69,-0.25252,-0.0787,0.17382,0.086938,28.427,-738.624908,-738.617053,-738.616109,-738.65871,9
143146,C=CCNc1cncs1,-2.5034,94.36,-0.20334,-0.0087,0.19464,0.133314,32.483,-740.995669,-740.986725,-740.985781,-741.030841,9
143147,C#CCNc1cncs1,2.2897,87.49,-0.20924,-0.01393,0.19531,0.109501,31.569,-739.761013,-739.752369,-739.751425,-739.796273,9
143148,CC(C)(N)c1cncs1,-1.9308,90.86,-0.24272,-0.02237,0.22035,0.156224,35.722,-742.212429,-742.20306,-742.202116,-742.247005,9
143149,CC(C)Nc1cncs1,-2.5133,93.77,-0.1899,-8e-05,0.18982,0.155466,34.075,-742.208225,-742.198955,-742.198011,-742.243279,9
143150,CC(C#N)c1cncs1,-1.6813,84.75,-0.25981,-0.0405,0.21931,0.11024,30.498,-739.82966,-739.821172,-739.820227,-739.864131,9
143151,CC(CN)c1cncs1,2.9926,91.12,-0.23297,-0.01496,0.21801,0.157022,34.714,-742.210134,-742.200608,-742.199663,-742.245647,9
143152,CCC(N)c1cncs1,2.2151,90.9,-0.24266,-0.02375,0.21891,0.156965,34.763,-742.211261,-742.201766,-742.200821,-742.246617,9
143153,CCCNc1cncs1,-3.8272,95.47,-0.1873,0.00336,0.19066,0.155583,33.396,-742.209579,-742.200222,-742.199277,-742.245354,9
143154,C=C(C#N)c1cnns1,-1.4244,84.62,-0.27508,-0.10201,0.17307,0.074332,25.819,-754.647046,-754.640132,-754.639188,-754.679002,9
143155,C=CCNc1cnns1,-4.9844,88.83,-0.21992,-0.0268,0.19312,0.120577,32.331,-757.023904,-757.014867,-757.013923,-757.059329,9
143156,C#CCNc1cnns1,4.705,84.96,-0.22946,-0.03463,0.19483,0.096908,31.246,-755.790285,-755.781628,-755.780683,-755.825072,9
143157,CC(C)(N)c1cnns1,-4.8676,87.35,-0.25233,-0.04909,0.20324,0.14378,35.068,-758.240929,-758.231627,-758.230683,-758.275243,9
143158,CC(C)Nc1cnns1,5.7564,91.78,-0.2185,-0.02758,0.19092,0.143527,34.858,-758.243429,-758.233906,-758.232962,-758.278636,9
143159,CC(C#N)c1cnns1,-1.0461,81.17,-0.2723,-0.07125,0.20105,0.097681,29.919,-755.85308,-755.844631,-755.843687,-755.887552,9
143160,CC(CN)c1cnns1,5.3703,87.47,-0.24685,-0.04475,0.2021,0.144594,34.087,-758.235919,-758.226441,-758.225497,-758.271564,9
143161,CCC(N)c1cnns1,-5.2513,87.3,-0.24571,-0.04633,0.19938,0.144921,33.836,-758.237489,-758.228262,-758.227318,-758.272378,9
143162,CCCNc1cnns1,-5.361,91.12,-0.21767,-0.02671,0.19096,0.144204,34.351,-758.237897,-758.228312,-758.227368,-758.273978,9
143163,C=C(C#N)c1cnsc1,-0.2594,88.4,-0.25684,-0.07112,0.18572,0.086903,28.363,-738.623815,-738.616022,-738.615077,-738.657612,9
143164,C=CCNc1cnsc1,3.1429,93.75,-0.20448,-0.02155,0.18293,0.13332,32.266,-740.991443,-740.982547,-740.981603,-741.026693,9
143165,C#CCNc1cnsc1,-3.1536,89.86,-0.20043,-0.02225,0.17818,0.108214,30.488,-739.75756,-739.749129,-739.748185,-739.792001,9
143166,CC(C)(N)c1cnsc1,3.1839,90.98,-0.24308,-0.02356,0.21952,0.15623,35.543,-742.211667,-742.202397,-742.201452,-742.245922,9
143167,CC(C)Nc1cnsc1,3.7807,93.16,-0.20025,-0.01766,0.18259,0.156078,35.111,-742.210504,-742.201107,-742.200163,-742.245429,9
143168,CC(C#N)c1cnsc1,0.1714,84.41,-0.26721,-0.04282,0.22439,0.110039,30.418,-739.827566,-739.81912,-739.818176,-739.861986,9
143169,CC(CN)c1cnsc1,3.8293,91.4,-0.23806,-0.01685,0.22121,0.157258,34.518,-742.206005,-742.196708,-742.195764,-742.241074,9
143170,CCC(N)c1cnsc1,-3.4342,91.13,-0.24,-0.02497,0.21503,0.156996,34.621,-742.206933,-742.197571,-742.196626,-742.242153,9
143171,CCCNc1cnsc1,3.2758,94.14,-0.2015,-0.01971,0.18179,0.156818,34.195,-742.205794,-742.196406,-742.195461,-742.241498,9
143172,C=C(C#N)c1cnsn1,1.0219,83.89,-0.26929,-0.09339,0.1759,0.075289,27.15,-754.677522,-754.669961,-754.669017,-754.710784,9
143173,C=CCNc1cnsn1,2.6405,89.23,-0.21718,-0.03918,0.178,0.12196,31.17,-757.055685,-757.047054,-757.04611,-757.090722,9
143174,C#CCNc1cnsn1,-2.3101,83.14,-0.22398,-0.04184,0.18214,0.098067,30.351,-755.821935,-755.813567,-755.812622,-755.856569,9
143175,CC(C)(N)c1cnsn1,-2.0611,86.44,-0.24127,-0.05374,0.18753,0.144527,34.429,-758.265656,-758.256529,-758.255585,-758.300379,9
143176,CC(C)Nc1cnsn1,-3.0813,89.38,-0.21326,-0.03583,0.17743,0.14456,34.032,-758.27407,-758.264813,-758.263869,-758.308963,9
143177,CC(C#N)c1cnsn1,-0.7475,80.31,-0.28132,-0.06997,0.21135,0.098386,29.298,-755.882055,-755.873778,-755.872834,-755.916639,9
143178,CC(CN)c1cnsn1,3.6158,87.23,-0.24853,-0.0402,0.20833,0.14551,33.449,-758.2632,-758.254013,-758.253069,-758.298577,9
143179,CCC(N)c1cnsn1,-2.1634,86.43,-0.2386,-0.05287,0.18573,0.145356,33.455,-758.262621,-758.253424,-758.25248,-758.297803,9
143180,CCCNc1cnsn1,-2.6556,89.0,-0.21318,-0.03616,0.17702,0.145367,33.262,-758.270564,-758.261339,-758.260394,-758.306002,9
143181,C=C(C#N)c1cscn1,3.6032,88.6,-0.25095,-0.07083,0.18012,0.086724,28.532,-738.626721,-738.618874,-738.617929,-738.660623,9
143182,C=CCNc1cscn1,-1.1656,93.8,-0.19875,-0.0146,0.18415,0.133395,32.359,-741.003931,-740.995072,-740.994128,-741.038956,9
143183,C#CCNc1cscn1,0.2528,88.02,-0.20364,-0.01983,0.18381,0.109704,31.526,-739.769663,-739.761107,-739.760163,-739.804413,9
143184,CC(C)(N)c1cscn1,-0.0448,91.53,-0.23096,-0.02364,0.20732,0.156201,35.698,-742.217857,-742.208584,-742.20764,-742.251973,9
143185,CC(C)Nc1cscn1,-1.6428,92.82,-0.18739,-0.0106,0.17679,0.155705,33.836,-742.216867,-742.207913,-742.206969,-742.250817,9
143186,CC(C#N)c1cscn1,2.9723,85.69,-0.2623,-0.04059,0.22171,0.110121,30.533,-739.833879,-739.825424,-739.824479,-739.868162,9
143187,CC(CN)c1cscn1,1.6526,92.01,-0.22789,-0.01365,0.21424,0.157185,34.608,-742.212881,-742.203571,-742.202626,-742.247823,9
143188,CCC(N)c1cscn1,-0.8249,91.35,-0.23508,-0.02302,0.21206,0.156753,34.858,-742.211647,-742.202167,-742.201223,-742.247176,9
143189,CCCNc1cscn1,-0.7984,95.22,-0.19319,-0.01471,0.17848,0.156763,34.392,-742.216634,-742.207103,-742.206159,-742.252655,9
143190,C=C(C#N)c1csnn1,2.3538,85.4,-0.26764,-0.08954,0.1781,0.074107,27.946,-754.648706,-754.640855,-754.639911,-754.684648,9
143191,C=CCNc1csnn1,3.2071,89.79,-0.21453,-0.04773,0.1668,0.121013,31.656,-757.025997,-757.017262,-757.016318,-757.061119,9
143192,C#CCNc1csnn1,3.2711,83.07,-0.22187,-0.04827,0.1736,0.097088,30.918,-755.793463,-755.78498,-755.784035,-755.827964,9
143193,CC(C)(N)c1csnn1,2.3847,88.23,-0.25061,-0.04972,0.20089,0.143699,35.072,-758.24446,-758.235207,-758.234262,-758.278658,9
143194,CC(C)Nc1csnn1,3.9592,89.2,-0.20474,-0.04217,0.16257,0.143252,33.082,-758.240606,-758.231773,-758.230829,-758.274473,9
143195,CC(C#N)c1csnn1,-0.2616,81.38,-0.2761,-0.06934,0.20676,0.09758,29.873,-755.858645,-755.850275,-755.849331,-755.892851,9
143196,CC(CN)c1csnn1,0.0579,88.84,-0.22856,-0.05664,0.17192,0.144941,33.774,-758.238241,-758.229041,-758.228097,-758.273158,9
143197,CCC(N)c1csnn1,-2.297,87.92,-0.24975,-0.05055,0.1992,0.144625,33.995,-758.240161,-758.230906,-758.229962,-758.275155,9
143198,CCCNc1csnn1,-3.7444,90.7,-0.21241,-0.04415,0.16826,0.144254,33.742,-758.24227,-758.232859,-758.231914,-758.277944,9
143199,C=C(C#N)c1nccs1,-2.7566,90.26,-0.24829,-0.08092,0.16737,0.086905,28.46,-738.630158,-738.622353,-738.621409,-738.663556,9
143200,C=CCNc1nccs1,-1.6363,94.79,-0.20072,-0.0018,0.19892,0.133322,32.572,-741.006714,-740.997747,-740.996802,-741.04188,9
143201,C#CCNc1nccs1,1.45,90.37,-0.2014,0.0048,0.2062,0.108469,30.536,-739.772858,-739.76451,-739.763565,-739.807126,9
143202,CC(C)(N)c1nccs1,-0.9537,92.08,-0.23232,-0.01341,0.21891,0.156239,35.787,-742.222031,-742.21267,-742.211726,-742.256249,9
143203,CC(C)Nc1nccs1,-0.8941,94.12,-0.19449,0.00764,0.20213,0.155916,33.858,-742.222622,-742.213622,-742.212678,-742.256584,9
143204,CC(C#N)c1nccs1,2.9829,85.56,-0.25957,-0.0423,0.21727,0.110139,30.557,-739.832631,-739.824096,-739.823152,-739.86764,9
143205,CC(CN)c1nccs1,0.163,91.4,-0.23406,-0.01767,0.21639,0.157227,34.702,-742.214332,-742.204883,-742.203939,-742.249866,9
143206,CCC(N)c1nccs1,-0.2839,91.27,-0.23729,-0.021,0.21629,0.157038,34.735,-742.215876,-742.206398,-742.205454,-742.251502,9
143207,CCCNc1nccs1,1.7535,94.72,-0.19807,0.00649,0.20456,0.156771,34.524,-742.221487,-742.211984,-742.211039,-742.25738,9
143208,C=CC[N]C1=NCNS1,3.7461,94.05,-0.21129,-0.0303,0.18099,0.120776,32.23,-757.036355,-757.027273,-757.026329,-757.07195,9
143209,C#CC[N]C1=NCNS1,4.4257,90.37,-0.22036,-0.03012,0.19024,0.095754,30.081,-755.80404,-755.795568,-755.794624,-755.839128,9
143210,CC(C)[N]C1=NCNS1,-3.8873,95.51,-0.20496,-0.02161,0.18335,0.143137,33.226,-758.255333,-758.246061,-758.245117,-758.290893,9
143211,CCC[N]C1=NCNS1,-3.6612,94.68,-0.20945,-0.02887,0.18058,0.14431,34.093,-758.251647,-758.242085,-758.241141,-758.287729,9
143212,C=C(C#N)c1ncns1,1.2651,83.71,-0.277,-0.10163,0.17537,0.075254,27.326,-754.679275,-754.671561,-754.670617,-754.713396,9
143213,C=CCNc1ncns1,3.7137,91.14,-0.22467,-0.01357,0.2111,0.122047,31.4,-757.065771,-757.056888,-757.055944,-757.101695,9
143214,C#CCNc1ncns1,-3.3069,83.03,-0.23247,-0.0171,0.21537,0.098186,30.452,-755.83051,-755.822057,-755.821113,-755.865128,9
143215,CC(C)(N)c1ncns1,-3.3905,87.05,-0.25765,-0.03283,0.22482,0.144812,34.53,-758.277897,-758.26871,-758.267765,-758.311983,9
143216,CC(C)Nc1ncns1,4.028,88.69,-0.22037,-0.00891,0.21146,0.144924,32.113,-758.279659,-758.271184,-758.27024,-758.313037,9
143217,CC(C#N)c1ncns1,0.6993,80.61,-0.2913,-0.06322,0.22808,0.098657,29.297,-755.885373,-755.877034,-755.87609,-755.920029,9
143218,CC(CN)c1ncns1,2.5092,86.56,-0.24738,-0.03727,0.21011,0.145662,31.513,-758.269903,-758.261483,-758.260539,-758.303325,9
143219,CCC(N)c1ncns1,-2.6604,86.26,-0.24695,-0.04149,0.20546,0.145644,33.457,-758.270473,-758.261196,-758.260252,-758.30582,9
143220,CCCNc1ncns1,3.9916,89.06,-0.22245,-0.00927,0.21318,0.1455,33.297,-758.280376,-758.271081,-758.270136,-758.316165,9
143221,C=C(C#N)c1ncsn1,3.6086,83.9,-0.2686,-0.08638,0.18222,0.07527,27.233,-754.681974,-754.674378,-754.673434,-754.715374,9
143222,C=CCNc1ncsn1,0.5155,90.17,-0.21673,-0.03002,0.18671,0.121983,31.173,-757.06643,-757.057711,-757.056767,-757.101658,9
143223,C#CCNc1ncsn1,0.4957,83.81,-0.22386,-0.03585,0.18801,0.09837,30.186,-755.831462,-755.823136,-755.822192,-755.866033,9
143224,CC(C)(N)c1ncsn1,0.4773,87.56,-0.23329,-0.0434,0.18989,0.1444,34.684,-758.273185,-758.263976,-758.263032,-758.307456,9
143225,CC(C)Nc1ncsn1,-0.715,89.54,-0.21249,-0.02779,0.1847,0.144792,33.956,-758.284616,-758.275353,-758.274409,-758.319631,9
143226,CC(C#N)c1ncsn1,3.1085,81.17,-0.2901,-0.06161,0.22849,0.098514,29.349,-755.888433,-755.880161,-755.879216,-755.922656,9
143227,CC(CN)c1ncsn1,-0.897,87.39,-0.23547,-0.03505,0.20042,0.145454,33.556,-758.270149,-758.260882,-758.259938,-758.305215,9
143228,CCC(N)c1ncsn1,0.1987,86.9,-0.23276,-0.04388,0.18888,0.145361,33.568,-758.269853,-758.260638,-758.259693,-758.30486,9
143229,CCCNc1ncsn1,-1.0766,90.16,-0.20981,-0.02518,0.18463,0.144804,31.656,-758.281267,-758.272407,-758.271463,-758.316551,9
143230,C=CCN=C1[N][CH]SN1,-2.3172,94.13,-0.21192,-0.04703,0.16489,0.120866,31.834,-757.03253,-757.02365,-757.022705,-757.067978,9
143231,C#CC[N]C1=NC=[SH]N1,-3.044,90.36,-0.21697,-0.04665,0.17032,0.09583,29.698,-755.795416,-755.787177,-755.786233,-755.829568,9
143232,CC(C)[N]C1=NC=[SH]N1,2.7162,94.54,-0.20215,-0.04326,0.15889,0.143287,33.029,-758.246182,-758.237228,-758.236284,-758.280397,9
143233,CCC[N]C1=NC=[SH]N1,-2.9291,95.84,-0.20188,-0.04402,0.15786,0.143252,30.47,-758.246617,-758.23834,-758.237396,-758.280417,9
143234,C=CC[N]C1=[SH]C=CN1,2.6383,96.17,-0.19238,0.01299,0.20537,0.132361,33.395,-740.995454,-740.986247,-740.985303,-741.031244,9
143235,C#CCN=c1[nH]ccs1,-2.2932,92.29,-0.19714,0.00371,0.20085,0.108104,32.835,-739.755899,-739.746852,-739.745908,-739.790817,9
143236,CC(C)N=C1NCC=[SH]1,2.1511,96.81,-0.18809,0.01487,0.20296,0.155446,36.023,-742.213834,-742.204096,-742.203152,-742.24952,9
143237,CCC[N]C1=[SH]C=CN1,-2.3225,97.07,-0.18973,0.01546,0.20519,0.155883,35.31,-742.21122,-742.201465,-742.200521,-742.247487,9
143238,C=CC[N]C1=[SH]C=NN1,-0.6717,91.96,-0.21343,-0.0139,0.19953,0.120674,32.285,-757.03139,-757.022299,-757.021355,-757.067146,9
143239,C#CC[N]C1=[SH]C=NN1,-0.0664,85.92,-0.21801,-0.01697,0.20104,0.097193,31.095,-755.796019,-755.787472,-755.786527,-755.830075,9
143240,CC(C)[N]C1=[SH]C=NN1,-0.2865,93.2,-0.20972,-0.01165,0.19807,0.143598,34.94,-758.250538,-758.240824,-758.23988,-758.287779,9
143241,CCC[N]C1=[SH]C=NN1,0.5442,92.99,-0.21184,-0.01251,0.19933,0.144328,34.083,-758.247461,-758.237928,-758.236983,-758.283824,9
143242,C=C(C#N)c1nncs1,0.8635,84.64,-0.27433,-0.09303,0.1813,0.074699,27.577,-754.657876,-754.650171,-754.649227,-754.691408,9
143243,C=CCNc1nncs1,1.8382,91.34,-0.22521,-0.01672,0.20849,0.121229,31.76,-757.037725,-757.028843,-757.027899,-757.07304,9
143244,C#CCNc1nncs1,1.7971,86.7,-0.22562,-0.01693,0.20869,0.096347,29.684,-755.804623,-755.796261,-755.795317,-755.839397,9
143245,CC(C)(N)c1nncs1,1.2121,87.03,-0.24222,-0.0364,0.20582,0.143949,34.889,-758.248691,-758.239412,-758.238468,-758.283584,9
143246,CC(C)Nc1nncs1,1.1195,90.31,-0.21776,-0.01187,0.20589,0.14381,32.901,-758.253445,-758.24459,-758.243646,-758.287359,9
143247,CC(C#N)c1nncs1,0.7664,80.96,-0.28167,-0.05532,0.22635,0.097902,29.688,-755.863053,-755.854662,-755.853718,-755.897695,9
143248,CC(CN)c1nncs1,2.3419,87.39,-0.24683,-0.0316,0.21523,0.145073,33.871,-758.245694,-758.23633,-758.235386,-758.281044,9
143249,CCC(N)c1nncs1,-0.8299,86.91,-0.24047,-0.03828,0.20219,0.14497,33.827,-758.24497,-758.23566,-758.234715,-758.280385,9
143250,CCCNc1nncs1,2.194,91.66,-0.21724,-0.01022,0.20702,0.1439,32.345,-758.252613,-758.243455,-758.24251,-758.288295,9
143251,C=CN(C=CC)C(N)=S,-0.2406,104.84,-0.20381,-0.02863,0.17518,0.155367,37.629,-742.190597,-742.18015,-742.179206,-742.22698,9
143252,C=CN(C(=C)C)C(N)=S,2.8187,102.89,-0.20422,-0.02875,0.17547,0.155218,37.823,-742.192386,-742.182141,-742.181197,-742.2279,9
143253,C=CN(C(N)=S)C(C)C,-3.7588,103.54,-0.20271,-0.02777,0.17494,0.179146,39.622,-743.397108,-743.386365,-743.385421,-743.433322,9
143254,C=CN(CCC)C(N)=S,5.617,102.16,-0.20027,-0.01997,0.1803,0.179662,38.843,-743.393108,-743.382351,-743.381406,-743.430348,9
143255,CCCN(CC)C(N)=S,-4.4244,101.35,-0.19502,0.00242,0.19744,0.203325,40.677,-744.606568,-744.595299,-744.594355,-744.644496,9
143256,CCCN(C)C(=S)NC,4.4146,102.09,-0.19128,0.01211,0.20339,0.202273,41.138,-744.600654,-744.588806,-744.587862,-744.639005,9
143257,CC=CN(C)C(=S)NN,3.7322,106.25,-0.21071,-0.02571,0.185,0.168084,38.794,-759.422491,-759.411556,-759.410612,-759.459006,9
143258,CC(C)N(C)C(=S)NN,1.5267,97.89,-0.20121,1e-05,0.20122,0.190875,41.257,-760.619557,-760.60797,-760.607026,-760.656698,9
143259,CCCN(C)C(=S)NN,4.744,99.2,-0.20157,0.00174,0.20331,0.191564,40.455,-760.624551,-760.612969,-760.612025,-760.662432,9
143260,CC=CN(C)C(=S)NO,4.7114,99.56,-0.22185,-0.02658,0.19527,0.153874,38.278,-779.277103,-779.266214,-779.26527,-779.313823,9
143261,CC(C)N(C)C(=S)NO,5.2766,95.82,-0.22061,-0.01074,0.20987,0.177428,40.309,-780.481791,-780.470622,-780.469677,-780.518385,9
143262,CCCN(C)C(=S)NO,5.4036,95.43,-0.22071,-0.00897,0.21174,0.17786,39.58,-780.481003,-780.469825,-780.468881,-780.518352,9
143263,CC=CN=CNC(N)=S,-0.0473,116.56,-0.212,-0.03995,0.17205,0.143266,35.322,-758.276666,-758.266636,-758.265692,-758.312954,9
143264,CC=CN(C=N)C(N)=S,-3.4047,100.86,-0.21161,-0.02963,0.18198,0.144364,36.438,-758.261516,-758.251305,-758.250361,-758.297721,9
143265,C=C(C)N=CNC(N)=S,1.3083,101.55,-0.19968,-0.03915,0.16053,0.143676,36.994,-758.258344,-758.247978,-758.247034,-758.29532,9
143266,C=C(C)N(C=N)C(N)=S,1.38,95.99,-0.20384,-0.03326,0.17058,0.144455,36.008,-758.265465,-758.255683,-758.254738,-758.300583,9
143267,CC(C)(N)CNC(N)=S,4.2493,97.72,-0.19263,0.0136,0.20623,0.191198,41.851,-760.670439,-760.65921,-760.658266,-760.707488,9
143268,CC(C)N=CNC(N)=S,0.1514,103.49,-0.21188,-0.02597,0.18591,0.166491,37.499,-759.479895,-759.469376,-759.468432,-759.51686,9
143269,CC(C)N(C=N)C(N)=S,2.1691,96.94,-0.20227,-0.03259,0.16968,0.168302,37.839,-759.468873,-759.458563,-759.457619,-759.504899,9
143270,CC(C)N(C)NC(N)=S,-3.0304,97.47,-0.19443,-0.00107,0.19336,0.1895,41.615,-760.62473,-760.613288,-760.612344,-760.66201,9
143271,C[C](C=NC(N)=S)CN,-1.3878,105.56,-0.20546,-0.01759,0.18787,0.168172,39.672,-759.461103,-759.449995,-759.449051,-759.498632,9
143272,CC(CN)CNC(N)=S,-0.4189,97.15,-0.2064,-4e-05,0.20636,0.192317,40.9,-760.661559,-760.650401,-760.649457,-760.698449,9
143273,CCC(N)CNC(N)=S,0.534,96.42,-0.20388,0.00148,0.20536,0.19182,41.372,-760.661407,-760.649895,-760.648951,-760.699369,9
143274,CCCN=CNC(N)=S,-0.0011,102.56,-0.21305,-0.02889,0.18416,0.167779,38.387,-759.47564,-759.464763,-759.463819,-759.513353,9
143275,CCCN(C=N)C(N)=S,1.4686,99.03,-0.21427,-0.04194,0.17233,0.169114,37.453,-759.468118,-759.457781,-759.456837,-759.504325,9
143276,CCCN(C)NC(N)=S,0.1974,96.33,-0.19991,-0.00155,0.19836,0.190247,41.233,-760.622165,-760.610588,-760.609644,-760.659979,9
143277,C=CC([CH]C)=NC(N)=S,1.2906,105.21,-0.19987,-0.02986,0.17001,0.155281,38.3,-742.200767,-742.19015,-742.189206,-742.237377,9
143278,C#CC([CH]C)=NC(N)=S,-1.024,99.92,-0.20086,-0.03139,0.16947,0.130747,37.969,-740.969049,-740.95843,-740.957486,-741.005696,9
143279,C#C[C](C)C=NC(N)=S,0.114,110.19,-0.20627,-0.03623,0.17004,0.13028,34.379,-740.980757,-740.971266,-740.970322,-741.01626,9
143280,C=CC(C)(C)NC(N)=S,-1.6924,99.6,-0.20084,-0.00326,0.19758,0.178263,40.934,-743.399935,-743.389,-743.388055,-743.435965,9
143281,C#CC(C)(C)NC(N)=S,1.497,95.16,-0.19893,-0.00262,0.19631,0.154072,40.304,-742.167789,-742.156963,-742.156019,-742.203525,9
143282,C=CC(C)CNC(N)=S,0.2362,100.03,-0.20303,-0.00034,0.20269,0.179361,39.701,-743.404134,-743.393228,-743.392284,-743.441346,9
143283,C#CC(C)CNC(N)=S,-0.2206,96.28,-0.20436,-0.00039,0.20397,0.155127,39.203,-742.173579,-742.162715,-742.161771,-742.210725,9
143284,C[CH]C(CC)=NC(N)=S,-1.8602,101.68,-0.2016,-0.01287,0.18873,0.178384,40.437,-743.412093,-743.400718,-743.399774,-743.450226,9
143285,C=CC(CC)NC(N)=S,-0.5041,99.8,-0.20121,-0.00373,0.19748,0.179044,39.998,-743.399286,-743.388185,-743.387241,-743.436428,9
143286,C#CC(CC)NC(N)=S,2.1787,96.89,-0.20559,-0.00185,0.20374,0.154937,39.305,-742.173885,-742.162998,-742.162054,-742.210727,9
143287,C[CH]C(C#N)=NC(N)=S,-1.5881,94.59,-0.21721,-0.04946,0.16775,0.120682,35.853,-757.076047,-757.065773,-757.064829,-757.112829,9
143288,C[C](C#N)C=NC(N)=S,-3.3052,101.93,-0.22774,-0.05513,0.17261,0.120328,33.961,-757.087328,-757.077384,-757.07644,-757.124941,9
143289,CC(C)(C#N)NC(N)=S,0.4097,90.14,-0.21091,-0.00818,0.20273,0.1427,37.031,-758.275514,-758.265244,-758.2643,-758.311055,9
143290,CC(C#N)CNC(N)=S,0.305,90.1,-0.21225,-0.00587,0.20638,0.144817,37.128,-758.284544,-758.273994,-758.27305,-758.321566,9
143291,CCC(C#N)NC(N)=S,-0.5983,91.63,-0.21992,-0.01654,0.20338,0.144383,37.348,-758.28033,-758.269726,-758.268781,-758.317259,9
143292,C[CH]C(C=O)=NC(N)=S,-0.7408,93.36,-0.21025,-0.06105,0.1492,0.132119,35.84,-778.157424,-778.147356,-778.146411,-778.193159,9
143293,CC(C)(C=O)NC(N)=S,-0.9985,91.53,-0.21298,-0.02056,0.19242,0.15407,39.251,-779.352173,-779.341441,-779.340497,-779.387846,9
143294,CC(C=O)CNC(N)=S,-3.0992,90.05,-0.20059,-0.04038,0.16021,0.155585,37.532,-779.357809,-779.347222,-779.346278,-779.39467,9
143295,CCC(C=O)NC(N)=S,-1.383,91.18,-0.20687,-0.04195,0.16492,0.155251,37.783,-779.357362,-779.346696,-779.345752,-779.394152,9
143296,CCC(=NC)NC(N)=S,0.5522,98.92,-0.21439,-0.03605,0.17834,0.167236,39.033,-759.465275,-759.454282,-759.453338,-759.502594,9
143297,CC=CN(C=O)C(N)=S,-3.7749,94.89,-0.22099,-0.04383,0.17716,0.131942,35.564,-778.16022,-778.150145,-778.149201,-778.196245,9
143298,C=C(C)N(C=O)C(N)=S,0.5046,91.23,-0.22032,-0.05388,0.16644,0.131519,35.729,-778.152678,-778.142673,-778.141729,-778.188636,9
143299,CC(C)N(C=O)C(N)=S,-1.7905,91.84,-0.2183,-0.04458,0.17372,0.155721,37.59,-779.365264,-779.354917,-779.353973,-779.401022,9
143300,CCCN(C=O)C(N)=S,-1.0052,92.94,-0.22451,-0.05407,0.17044,0.15634,36.659,-779.366812,-779.356447,-779.355503,-779.403767,9
143301,CC=CN(C)S(C)(=O)=O,2.108,87.99,-0.2202,0.02373,0.24393,0.163798,39.285,-800.363381,-800.352379,-800.351435,-800.399864,9
143302,CC(C)N(C)S(C)(=O)=O,1.7284,84.69,-0.24733,0.06322,0.31055,0.187062,41.423,-801.562909,-801.551481,-801.550537,-801.599447,9
143303,CC(C)NCS(C)(=O)=O,1.4879,87.91,-0.23305,0.05549,0.28854,0.186553,41.318,-801.558327,-801.546758,-801.545814,-801.596295,9
143304,CCC(N)=CS(C)(=O)=O,4.7113,87.52,-0.22597,-0.00369,0.22228,0.164458,39.692,-800.379149,-800.368239,-800.367295,-800.41606,9
143305,CCC(NC)S(C)(=O)=O,1.7412,85.51,-0.23126,0.04799,0.27925,0.187506,41.432,-801.553092,-801.541581,-801.540636,-801.589876,9
143306,CCCN(C)S(C)(=O)=O,3.2737,85.43,-0.24991,0.06245,0.31236,0.187221,40.85,-801.564008,-801.552368,-801.551424,-801.601928,9
143307,CCCNCS(C)(=O)=O,-3.3914,87.22,-0.24478,0.06587,0.31065,0.187731,40.232,-801.559954,-801.548606,-801.547662,-801.597822,9
143308,C=CCNC(=S)N1CC1,-0.4704,100.9,-0.20541,-0.01754,0.18787,0.156306,34.974,-742.163284,-742.153352,-742.152408,-742.201432,9
143309,C[CH]C=NC(=S)N1CC1,-0.821,109.89,-0.20093,-0.01257,0.18836,0.155311,34.01,-742.166906,-742.157322,-742.156378,-742.202589,9
143310,[CH2]C(C)=NC(=S)N1CC1,-1.5483,105.73,-0.20006,-0.01494,0.18512,0.155362,31.957,-742.160101,-742.151652,-742.150708,-742.193881,9
143311,CC(C)NC(=S)N1CC1,0.6955,99.53,-0.20207,-0.01117,0.1909,0.179117,37.721,-743.381366,-743.370909,-743.369965,-743.418056,9
143312,CCCNC(=S)N1CC1,0.2186,99.8,-0.20295,-0.01191,0.19104,0.179885,36.968,-743.378149,-743.367728,-743.366783,-743.4153,9
143313,[CH2]C=NC(=S)NCC=C,0.4658,104.71,-0.20616,-0.01586,0.1903,0.155386,37.424,-742.190199,-742.179533,-742.178589,-742.227818,9
143314,C[CH]C=NC(=S)N(C)C,0.6245,110.17,-0.19765,-0.00918,0.18847,0.178077,39.663,-743.40017,-743.38852,-743.387576,-743.439045,9
143315,[CH2]C=NC(=S)N=C[CH]C,0.0183,113.03,-0.20882,-0.03036,0.17846,0.15534,37.769,-742.196887,-742.186138,-742.185194,-742.233967,9
143316,[CH2]C=NC(=S)N=C([CH2])C,-0.1615,111.04,-0.20939,-0.03589,0.1735,0.15513,37.759,-742.197903,-742.187407,-742.186463,-742.234694,9
143317,CC(C)NC(=S)N(C)C,-1.3602,102.32,-0.19,0.01175,0.20175,0.201487,41.935,-744.598762,-744.586724,-744.585779,-744.637208,9
143318,[CH2]C=NC(=S)NC(C)C,-1.9459,103.35,-0.20071,-0.01283,0.18788,0.178391,40.033,-743.402122,-743.390882,-743.389938,-743.439714,9
143319,CCCNC(=S)N(C)C,-1.1,103.27,-0.19225,0.01358,0.20583,0.201962,41.176,-744.602869,-744.5909,-744.589956,-744.641867,9
143320,[CH2]C=NC(=S)NCCC,1.0366,103.21,-0.20178,-0.01387,0.18791,0.179242,39.235,-743.398867,-743.387716,-743.386772,-743.436754,9
143321,CCCNC(=S)NCC,-0.6931,102.02,-0.19636,0.01208,0.20844,0.202406,41.31,-744.613678,-744.601913,-744.600968,-744.652453,9
143322,C=CCNC(=S)NC=N,-4.2725,99.03,-0.21711,-0.03214,0.18497,0.144563,35.834,-758.252087,-758.241766,-758.240822,-758.289582,9
143323,C[CH]C=NC(=S)N(C)N,1.7111,108.14,-0.1989,-0.00671,0.19219,0.167425,38.709,-759.430147,-759.419063,-759.418119,-759.467461,9
143324,C[CH]C=NC(=S)NC=N,3.5679,109.49,-0.22062,-0.04454,0.17608,0.144281,36.382,-758.264572,-758.2541,-758.253155,-758.301341,9
143325,[CH2]C(C)=NC(=S)NC=N,3.3043,100.33,-0.21641,-0.04885,0.16756,0.144439,36.252,-758.254593,-758.244406,-758.243462,-758.291112,9
143326,CC(C)NC(=S)N(C)N,1.0815,100.2,-0.1917,0.01739,0.20909,0.190496,40.986,-760.635051,-760.623478,-760.622534,-760.672973,9
143327,CC(C)NC(=S)NC=N,4.56,97.49,-0.2107,-0.02738,0.18332,0.167594,38.521,-759.468063,-759.457183,-759.456239,-759.505236,9
143328,CCCNC(=S)N(C)N,0.1918,98.88,-0.19904,0.0088,0.20784,0.190927,40.849,-760.628611,-760.616759,-760.615815,-760.667165,9
143329,CCCNC(=S)NC=N,5.3529,97.35,-0.21036,-0.02756,0.1828,0.168225,37.791,-759.464183,-759.453307,-759.452363,-759.502005,9
143330,C=CCNC(=S)NC=O,-3.2101,93.86,-0.20929,-0.04257,0.16672,0.132235,34.662,-778.142213,-778.132124,-778.13118,-778.179659,9
143331,C[CH]C=NC(=S)N(C)O,-1.452,100.4,-0.20381,-0.02051,0.1833,0.154414,38.213,-779.280265,-779.269388,-779.268444,-779.317181,9
143332,C[CH]C=NC(=S)NC=O,2.1818,97.52,-0.21042,-0.05173,0.15869,0.131962,35.165,-778.14672,-778.136489,-778.135545,-778.183584,9
143333,[CH2]C(C)=NC(=S)NC=O,3.361,98.93,-0.22365,-0.05663,0.16702,0.132117,33.188,-778.158196,-778.149083,-778.148139,-778.192922,9
143334,CC(C)NC(=S)N(C)O,1.9134,96.55,-0.20853,0.00609,0.21462,0.176634,40.795,-780.491633,-780.479998,-780.479054,-780.529586,9
143335,CC(C)NC(=S)NC=O,-3.915,93.35,-0.20559,-0.03812,0.16747,0.154921,37.479,-779.360422,-779.349715,-779.34877,-779.397598,9
143336,CCCNC(=S)N(C)O,1.0587,96.5,-0.21019,0.00427,0.21446,0.177181,40.179,-780.488462,-780.476827,-780.475883,-780.526912,9
143337,CCCNC(=S)NC=O,-4.4256,93.73,-0.20085,-0.03391,0.16694,0.155051,35.163,-779.35726,-779.347072,-779.346128,-779.393927,9
143338,C=CCNC(=S)NN=C,-2.5175,101.63,-0.20839,-0.0304,0.17799,0.143439,36.247,-758.209239,-758.198674,-758.19773,-758.247192,9
143339,C=NNC(=S)N=C[CH]C,-0.6672,109.68,-0.20049,-0.03812,0.16237,0.142513,34.922,-758.216024,-758.206165,-758.205221,-758.251704,9
143340,[CH2]C(C)=NC(=S)NN=C,-0.1741,108.81,-0.20261,-0.04099,0.16162,0.142479,34.863,-758.216069,-758.206527,-758.205583,-758.251357,9
143341,C=NNC(=S)NC(C)C,-0.0747,103.44,-0.19551,-0.02772,0.16779,0.165508,37.323,-759.423218,-759.412807,-759.411863,-759.459404,9
143342,C=NNC(=S)NCCC,1.7909,99.87,-0.20728,-0.02809,0.17919,0.167073,38.21,-759.423751,-759.412697,-759.411753,-759.461861,9
143343,CCCNC(=S)NNC,-0.4119,99.31,-0.18989,0.00723,0.19712,0.190635,40.544,-760.619394,-760.607763,-760.606819,-760.658076,9
143344,CCCNC(=S)NOC,0.7666,96.44,-0.20256,-0.00515,0.19741,0.177684,39.702,-780.475884,-780.464336,-780.463392,-780.514493,9
143345,CC=CN(C)S(N)(=O)=O,-2.7512,82.44,-0.22073,0.01355,0.23428,0.152769,38.786,-816.410396,-816.399463,-816.398519,-816.447049,9
143346,CC(C)(N)CS(N)(=O)=O,5.7179,81.59,-0.2655,0.03956,0.30506,0.176859,40.921,-817.625482,-817.614806,-817.613862,-817.660711,9
143347,CC(C)N(C)S(N)(=O)=O,1.0213,80.4,-0.24552,0.05063,0.29615,0.176094,41.03,-817.614528,-817.603344,-817.6024,-817.650741,9
143348,CC(C)NCS(N)(=O)=O,-1.8542,83.56,-0.23817,0.05032,0.28849,0.176105,40.59,-817.612357,-817.60114,-817.600196,-817.64986,9
143349,CC(=CS(N)(=O)=O)CN,4.2855,84.07,-0.25026,-0.0213,0.22896,0.153461,39.201,-816.40571,-816.394795,-816.39385,-816.442724,9
143350,CC(CN)CS(N)(=O)=O,5.1333,80.95,-0.26756,0.04682,0.31438,0.178492,39.503,-817.62032,-817.609874,-817.60893,-817.655467,9
143351,CCC(N)=CS(N)(=O)=O,-3.2254,83.57,-0.2199,0.00268,0.22258,0.153579,39.344,-816.434182,-816.423303,-816.422359,-816.471145,9
143352,CCC(N)CS(N)(=O)=O,-0.309,81.59,-0.24611,0.05827,0.30438,0.176916,40.771,-817.6218,-817.610531,-817.609587,-817.658957,9
143353,CCC(NC)S(N)(=O)=O,1.4272,80.94,-0.22961,0.05761,0.28722,0.17661,41.002,-817.608375,-817.596948,-817.596004,-817.645201,9
143354,CCCN(C)S(N)(=O)=O,-3.1153,81.64,-0.25043,0.0473,0.29773,0.176678,40.155,-817.616691,-817.605486,-817.604542,-817.653894,9
143355,CCCNCS(N)(=O)=O,-0.8548,83.56,-0.23062,0.06234,0.29296,0.176891,40.055,-817.61802,-817.606684,-817.60574,-817.656028,9
143356,CC(C)(N)CS(=O)(=O)O,2.6145,77.9,-0.24478,0.04558,0.29036,0.163473,40.764,-837.508266,-837.49728,-837.496335,-837.544102,9
143357,CC(C)NCS(=O)(=O)O,-0.9821,79.0,-0.24021,0.04674,0.28695,0.163809,37.659,-837.505766,-837.495525,-837.494581,-837.541594,9
143358,CC(=CS(=O)(=O)O)CN,-3.8585,79.77,-0.2567,-0.02935,0.22735,0.141104,37.978,-836.296506,-836.285744,-836.2848,-836.333737,9
143359,CC(CN)CS(=O)(=O)O,-3.193,77.28,-0.24634,0.03737,0.28371,0.165112,39.395,-837.505762,-837.494944,-837.494,-837.541903,9
143360,CCC(N)=CS(=O)(=O)O,4.1105,79.53,-0.22792,-0.00587,0.22205,0.141076,38.349,-836.321826,-836.311072,-836.310128,-836.358767,9
143361,CCC(N)CS(=O)(=O)O,-1.0199,77.06,-0.24203,0.0434,0.28543,0.165106,39.314,-837.507599,-837.496869,-837.495925,-837.543678,9
143362,CCC(NC)S(=O)(=O)O,2.1763,78.57,-0.23718,0.03666,0.27384,0.164118,39.946,-837.502464,-837.491247,-837.490303,-837.539228,9
143363,CCCNCS(=O)(=O)O,-1.105,79.75,-0.24019,0.0465,0.28669,0.164445,38.939,-837.503302,-837.492191,-837.491247,-837.541212,9
143364,C=NN(C=CC)C(N)=S,-6.6887,103.47,-0.19419,-0.02708,0.16711,0.142673,36.949,-758.217884,-758.207541,-758.206596,-758.254001,9
143365,C=NN(C(=C)C)C(N)=S,-3.9123,97.13,-0.20247,-0.02763,0.17484,0.142078,37.578,-758.216186,-758.20564,-758.204696,-758.252644,9
143366,C=NN(C(N)=S)C(C)C,-3.5869,100.93,-0.20351,-0.03465,0.16886,0.166729,39.065,-759.434378,-759.423633,-759.422689,-759.470571,9
143367,CC(C)NN(C)C(N)=S,-5.7481,98.46,-0.19292,0.01445,0.20737,0.190582,41.079,-760.632244,-760.620957,-760.620013,-760.669368,9
143368,CC(C#N)N(C)C(N)=S,2.49,92.3,-0.21191,-0.0195,0.19241,0.14482,36.711,-758.26711,-758.256767,-758.255822,-758.303519,9
143369,CC(CN)N(C)C(N)=S,2.5324,97.18,-0.19324,0.00854,0.20178,0.192237,40.872,-760.651011,-760.639816,-760.638872,-760.68766,9
143370,CCC=NN(C)C(N)=S,5.374,107.02,-0.20235,-0.02785,0.1745,0.166922,38.696,-759.447449,-759.436606,-759.435661,-759.484308,9
143371,CCC(=N)N(C)C(N)=S,-1.4761,96.11,-0.20537,-0.02529,0.18008,0.168389,38.053,-759.457118,-759.446713,-759.445769,-759.493387,9
143372,C=NN(CCC)C(N)=S,-6.2618,101.24,-0.19526,-0.03,0.16526,0.167361,37.853,-759.421217,-759.410794,-759.40985,-759.45755,9
143373,CCCN(NC)C(N)=S,-5.9239,98.59,-0.18531,0.00713,0.19244,0.190851,40.615,-760.615754,-760.604426,-760.603482,-760.653268,9
143374,CCCNN(C)C(N)=S,5.2231,98.54,-0.19268,0.0151,0.20778,0.191022,40.496,-760.62914,-760.617727,-760.616782,-760.667122,9
143375,CCC=NNC(=S)NC,1.135,107.06,-0.19406,-0.02013,0.17393,0.165864,39.106,-759.433196,-759.421745,-759.420801,-759.471482,9
143376,CCC(=N)NC(=S)NC,-2.7707,98.23,-0.21296,-0.0309,0.18206,0.167859,38.433,-759.46481,-759.453865,-759.452921,-759.502044,9
143377,CCCN(N)C(=S)NC,-2.287,98.6,-0.19154,0.01846,0.21,0.191419,40.284,-760.630531,-760.619122,-760.618178,-760.668165,9
143378,CCCNNC(=S)NC,0.0253,98.97,-0.20804,-0.00153,0.20651,0.191097,40.382,-760.627767,-760.616172,-760.615228,-760.666074,9
143379,CC=CN(N)S(C)(=O)=O,1.3972,85.0,-0.22173,0.02737,0.2491,0.152553,38.901,-816.384115,-816.373328,-816.372384,-816.42025,9
143380,C[C](C(=N)N)S(C)(=O)=O,5.2528,83.76,-0.20609,0.0145,0.22059,0.15292,40.371,-816.43409,-816.423115,-816.42217,-816.4702,9
143381,C=C(C)N(N)S(C)(=O)=O,-0.2281,81.47,-0.24579,0.00538,0.25117,0.151856,39.351,-816.378638,-816.367701,-816.366756,-816.415674,9
143382,CC(C(=N)N)S(C)(=O)=O,-2.2854,79.95,-0.25251,0.00292,0.25543,0.153384,38.688,-816.439771,-816.429223,-816.428279,-816.47558,9
143383,CC(C)=NNS(C)(=O)=O,3.64,85.02,-0.24597,-0.00359,0.24238,0.150933,39.05,-816.40558,-816.394601,-816.393656,-816.442348,9
143384,CC(C)N(N)S(C)(=O)=O,0.3729,81.71,-0.25504,0.05313,0.30817,0.17588,41.061,-817.586996,-817.575811,-817.574867,-817.623418,9
143385,CC(C)NNS(C)(=O)=O,-1.0425,83.19,-0.23852,0.05943,0.29795,0.175554,40.647,-817.585795,-817.574523,-817.573579,-817.623141,9
143386,CC(CN)NS(C)(=O)=O,-2.9669,81.57,-0.24559,0.05517,0.30076,0.177019,40.314,-817.614548,-817.603509,-817.602565,-817.650956,9
143387,CCC=NNS(C)(=O)=O,-3.5242,86.51,-0.25251,-0.01222,0.24029,0.151596,38.194,-816.398164,-816.387349,-816.386405,-816.435239,9
143388,CCC(=N)NS(C)(=O)=O,-0.4631,81.17,-0.26785,0.00568,0.27353,0.153117,38.081,-816.429077,-816.418432,-816.417487,-816.465829,9
143389,CCCN(N)S(C)(=O)=O,3.2104,83.2,-0.25102,0.05084,0.30186,0.176184,40.419,-817.584968,-817.573721,-817.572777,-817.621931,9
143390,CCCNNS(C)(=O)=O,0.6844,83.36,-0.23123,0.05966,0.29089,0.176812,39.383,-817.581177,-817.570215,-817.56927,-817.618497,9
143391,C[C](C(=N)N)S(=O)(=O)O,6.1599,75.85,-0.21144,0.01199,0.22343,0.129893,38.819,-852.375369,-852.364717,-852.363773,-852.411224,9
143392,CC(C=NN)S(=O)(=O)O,-1.4382,76.85,-0.24038,-0.01326,0.22712,0.129146,37.252,-852.337583,-852.327187,-852.326243,-852.373535,9
143393,CC(C(=N)N)S(=O)(=O)O,-4.8485,72.58,-0.27498,-0.01175,0.26323,0.130488,36.625,-852.375086,-852.365141,-852.364197,-852.41006,9
143394,CCC(=NN)S(=O)(=O)O,-6.2124,75.33,-0.26555,-0.03896,0.22659,0.129596,36.646,-852.33612,-852.325928,-852.324984,-852.372164,9
143395,CCCN(OC)C(N)=S,0.2247,95.31,-0.20216,0.00308,0.20524,0.177931,39.81,-780.486988,-780.475705,-780.474761,-780.524621,9
143396,CCCN(O)C(=S)NC,-3.6263,97.06,-0.20821,0.00302,0.21123,0.177428,40.12,-780.488795,-780.477218,-780.476273,-780.52725,9
143397,CC=CN(O)S(C)(=O)=O,0.1228,81.59,-0.23922,-0.00154,0.23768,0.138391,38.816,-836.237609,-836.226639,-836.225695,-836.274302,9
143398,C=C(C)N(O)S(C)(=O)=O,-1.1391,78.85,-0.24112,-0.0119,0.22922,0.138401,39.016,-836.23701,-836.226227,-836.225282,-836.272821,9
143399,CC(C=NO)S(C)(=O)=O,-2.0976,80.89,-0.26097,-0.02405,0.23692,0.139259,38.288,-836.256388,-836.245599,-836.244655,-836.293038,9
143400,CC(C(N)=O)S(C)(=O)=O,-0.6787,75.37,-0.25904,0.00407,0.26311,0.140938,37.935,-836.343056,-836.332514,-836.33157,-836.379115,9
143401,CC(C)=NOS(C)(=O)=O,-3.9336,81.16,-0.27992,-0.01381,0.26611,0.138252,38.097,-836.277139,-836.266147,-836.265203,-836.314963,9
143402,CC(C)N(O)S(C)(=O)=O,0.7753,79.02,-0.23492,0.03158,0.2665,0.16229,40.82,-837.442983,-837.431815,-837.430871,-837.478918,9
143403,CC(CN)OS(C)(=O)=O,-2.2169,78.14,-0.2464,0.05235,0.29875,0.164248,39.339,-837.502923,-837.491896,-837.490952,-837.540177,9
143404,CC[CH][N]OS(C)(=O)=O,-1.99,82.47,-0.27454,-0.01675,0.25779,0.138775,37.423,-836.264015,-836.25317,-836.252226,-836.301595,9
143405,CCC(=NO)S(C)(=O)=O,1.9434,79.4,-0.27348,-0.02998,0.2435,0.139804,38.108,-836.257942,-836.247143,-836.246198,-836.294686,9
143406,CCCN(O)S(C)(=O)=O,2.8769,79.31,-0.25484,0.05033,0.30517,0.162955,40.027,-837.447165,-837.435943,-837.434999,-837.484049,9
143407,CC=CN(O)S(N)(=O)=O,-0.4366,77.98,-0.22091,0.01941,0.24032,0.128282,38.061,-852.292515,-852.281911,-852.280967,-852.328403,9
143408,C=C(C)N(O)S(N)(=O)=O,2.3327,74.54,-0.2441,-0.01401,0.23009,0.127928,38.317,-852.291382,-852.280967,-852.280023,-852.326639,9
143409,CC(C=NO)S(N)(=O)=O,-2.2306,75.92,-0.26188,-0.01763,0.24425,0.128672,37.764,-852.315626,-852.305026,-852.304081,-852.351834,9
143410,CC(C(N)=O)S(N)(=O)=O,2.6272,71.29,-0.25514,0.01092,0.26606,0.130365,37.383,-852.397608,-852.387353,-852.386409,-852.432981,9
143411,C[C](C)[N]OS(N)(=O)=O,-1.596,76.65,-0.26766,-0.00577,0.26189,0.127212,37.751,-852.325473,-852.314583,-852.313639,-852.363353,9
143412,CC(C)N(O)S(N)(=O)=O,1.0743,74.33,-0.25435,0.05068,0.30503,0.151646,40.212,-853.500766,-853.48979,-853.488845,-853.536802,9
143413,CC(CN)OS(N)(=O)=O,0.6697,73.38,-0.23483,0.04985,0.28468,0.153641,38.916,-853.553345,-853.542625,-853.54168,-853.589547,9
143414,CC[CH][N]OS(N)(=O)=O,1.1564,77.91,-0.27392,-0.01491,0.25901,0.128117,36.928,-852.31624,-852.305669,-852.304725,-852.353309,9
143415,CCC(=NO)S(N)(=O)=O,-2.1154,75.11,-0.27266,-0.03149,0.24117,0.129289,37.386,-852.310455,-852.300042,-852.299098,-852.346517,9
143416,CCCN(O)S(N)(=O)=O,1.4916,75.02,-0.26111,0.04105,0.30216,0.152406,39.117,-853.501335,-853.490581,-853.489637,-853.537978,9
143417,C#CS(=O)(=O)C(=C)C#N,-0.294,76.88,-0.313,-0.09455,0.21845,0.070654,32.049,-795.503319,-795.49418,-795.493236,-795.538015,9
143418,C=CCNS(=O)(=O)C=C,2.2327,84.91,-0.27161,-0.03307,0.23854,0.140942,36.66,-799.138335,-799.127967,-799.127023,-799.175421,9
143419,C#CS(=O)(=O)NCC=C,0.8633,80.87,-0.26981,-0.01256,0.25725,0.117166,35.932,-797.893415,-797.883164,-797.88222,-797.930494,9
143420,C=CS(=O)(=O)NC=CC,1.6978,89.93,-0.22567,-0.0351,0.19057,0.140609,37.266,-799.152094,-799.141621,-799.140677,-799.188632,9
143421,C#CS(=O)(=O)NC=CC,2.9311,85.19,-0.23535,-0.0221,0.21325,0.117103,36.199,-797.907166,-797.896967,-797.896023,-797.943272,9
143422,C=CS(=O)(=O)NC(=C)C,-1.093,86.03,-0.236,-0.03654,0.19946,0.140703,37.153,-799.150674,-799.140452,-799.139508,-799.186946,9
143423,C#CS(=O)(=O)NC(=C)C,2.3217,81.99,-0.24222,-0.02469,0.21753,0.117131,36.167,-797.906356,-797.896391,-797.895447,-797.942253,9
143424,C=CS(=O)(=O)C(C)=CN,3.809,88.37,-0.22491,-0.02689,0.19802,0.141166,38.225,-799.157231,-799.146591,-799.145647,-799.193373,9
143425,C#CS(=O)(=O)C(C)=CN,4.6827,84.87,-0.23152,-0.02135,0.21017,0.117258,35.418,-797.913433,-797.903734,-797.90279,-797.948268,9
143426,C=CS(=O)(=O)NC(C)C,1.1,83.38,-0.26951,-0.02388,0.24563,0.164229,39.191,-800.353629,-800.34294,-800.341996,-800.38949,9
143427,C#CS(=O)(=O)NC(C)C,-1.7341,81.09,-0.26968,-0.00948,0.2602,0.140412,38.464,-799.111098,-799.100507,-799.099562,-799.146891,9
143428,C=CS(=O)(=O)C(C)C#N,0.9725,79.01,-0.29978,-0.05513,0.24465,0.11736,35.273,-797.963977,-797.953983,-797.953039,-797.999449,9
143429,C#CS(=O)(=O)C(C)C#N,0.1997,75.57,-0.31307,-0.04574,0.26733,0.093701,34.292,-796.716539,-796.706738,-796.705794,-796.751754,9
143430,C=CS(=O)(=O)NCCC,3.0271,84.5,-0.26523,-0.03006,0.23517,0.164659,38.379,-800.355341,-800.34457,-800.343626,-800.39263,9
143431,C#CS(=O)(=O)NCCC,4.457,80.97,-0.27502,-0.01158,0.26344,0.141109,37.581,-799.110534,-799.10003,-799.099086,-799.147249,9
143432,CCCNS(=O)(=O)CC,2.1287,85.76,-0.2666,0.06036,0.32696,0.188033,40.478,-801.573342,-801.561869,-801.560925,-801.611507,9
143433,C=CCNS(=O)(=O)C#N,4.4605,76.18,-0.28987,-0.03132,0.25855,0.106989,33.867,-813.995015,-813.985296,-813.984352,-814.030936,9
143434,CC=CNS(=O)(=O)C#N,-4.307,80.21,-0.25544,-0.03894,0.2165,0.106356,34.541,-814.004771,-813.994812,-813.993868,-814.040823,9
143435,CC=CNS(=O)(=O)CN,-1.8376,86.86,-0.2229,0.01885,0.24175,0.15334,38.799,-816.414849,-816.403831,-816.402887,-816.452349,9
143436,C=C(C)NS(=O)(=O)C#N,-3.7871,77.11,-0.26176,-0.04145,0.22031,0.106375,34.499,-814.003499,-813.993767,-813.992822,-814.039472,9
143437,C=C(C)NS(=O)(=O)CN,1.38,83.62,-0.23171,0.01053,0.24224,0.153459,38.656,-816.413679,-816.402953,-816.402009,-816.450646,9
143438,CC(=CN)S(=O)(=O)C#N,-7.8268,79.75,-0.25106,-0.04265,0.20841,0.106426,35.946,-814.014741,-814.004268,-814.003324,-814.051002,9
143439,CC(C)NS(=O)(=O)C#N,4.6055,75.92,-0.30114,-0.02469,0.27645,0.129586,36.903,-815.21052,-815.200027,-815.199083,-815.246838,9
143440,CC(C)NS(=O)(=O)CN,-2.1309,82.3,-0.25007,0.05442,0.30449,0.176963,40.522,-817.622936,-817.611772,-817.610827,-817.659918,9
143441,CCCNS(=O)(=O)C#N,4.8591,77.45,-0.31053,-0.03028,0.28025,0.130446,35.784,-815.210752,-815.200411,-815.199467,-815.24758,9
143442,CCCNS(=O)(=O)CN,1.4648,82.56,-0.25016,0.06131,0.31147,0.177559,39.867,-817.619919,-817.608735,-817.607791,-817.657408,9
143443,C=CCNS(=O)(=O)C=O,3.621,77.89,-0.27321,-0.07226,0.20095,0.116556,35.171,-835.078409,-835.06802,-835.067076,-835.116053,9
143444,CC=CNS(=O)(=O)C=O,1.9135,79.98,-0.23493,-0.07455,0.16038,0.116075,35.853,-835.090413,-835.079849,-835.078905,-835.127523,9
143445,CC=CNS(=O)(=O)CO,3.5012,82.5,-0.23161,0.01066,0.24227,0.140514,37.86,-836.288338,-836.277538,-836.276594,-836.325521,9
143446,C=C(C)NS(=O)(=O)C=O,2.9902,76.6,-0.23948,-0.07995,0.15953,0.115811,36.176,-835.088452,-835.07798,-835.077036,-835.125182,9
143447,C=C(C)NS(=O)(=O)CO,-3.6362,78.07,-0.25131,-0.01058,0.24073,0.14097,37.43,-836.286905,-836.276568,-836.275624,-836.32279,9
143448,CC(=CN)S(=O)(=O)C=O,-4.7293,79.21,-0.23516,-0.0563,0.17886,0.11658,36.887,-835.09849,-835.087752,-835.086808,-835.135013,9
143449,CC(=CN)S(=O)(=O)CO,-4.4052,80.64,-0.22959,-0.00115,0.22844,0.141206,38.629,-836.297023,-836.286187,-836.285243,-836.333491,9
143450,CC(C)NS(=O)(=O)C=O,-2.2418,77.05,-0.26937,-0.06849,0.20088,0.139543,37.941,-836.299285,-836.288377,-836.287433,-836.336321,9
143451,CC(C)NS(=O)(=O)CO,-1.9387,78.57,-0.26974,0.05278,0.32252,0.164111,39.708,-837.497638,-837.48657,-837.485626,-837.534762,9
143452,CCCNS(=O)(=O)C=O,-2.1763,77.32,-0.26937,-0.07084,0.19853,0.140445,36.912,-836.295118,-836.284385,-836.283441,-836.332437,9
143453,CCCNS(=O)(=O)CO,-3.1428,79.84,-0.27442,0.05665,0.33107,0.164572,38.996,-837.491788,-837.480563,-837.479619,-837.530455,9
143454,CCC(N)S(=O)(=O)NC,2.2082,81.34,-0.2522,0.0533,0.3055,0.177002,40.76,-817.611948,-817.600602,-817.599658,-817.648624,9
143455,CCCNS(=O)(=O)NC,3.271,81.27,-0.25334,0.05537,0.30871,0.17707,39.619,-817.616911,-817.605631,-817.604687,-817.655311,9
143456,CC=CNS(=O)(=O)NO,-3.0885,77.81,-0.23322,0.0148,0.24802,0.128929,37.324,-852.291799,-852.281201,-852.280256,-852.328613,9
143457,C=C(C)NS(=O)(=O)NO,1.7428,75.66,-0.23146,0.01492,0.24638,0.129194,37.296,-852.292063,-852.281825,-852.280881,-852.327834,9
143458,CC(=CN)S(=O)(=O)NO,4.817,77.15,-0.22943,-0.00403,0.2254,0.129391,38.269,-852.297222,-852.286472,-852.285528,-852.333637,9
143459,CC(C)(N)S(=O)(=O)NO,-3.3902,76.21,-0.25284,0.03722,0.29006,0.151642,40.877,-853.495962,-853.484719,-853.483775,-853.531945,9
143460,CC(C)NS(=O)(=O)NO,2.3192,75.01,-0.26023,0.04461,0.30484,0.152265,39.435,-853.500839,-853.489857,-853.488913,-853.537771,9
143461,CC(CN)S(=O)(=O)NO,-1.2489,76.02,-0.24281,0.02546,0.26827,0.152821,39.607,-853.487434,-853.476214,-853.47527,-853.524362,9
143462,CCC(N)S(=O)(=O)NO,-2.7241,75.52,-0.25385,0.03884,0.29269,0.15287,39.639,-853.488219,-853.477229,-853.476285,-853.524437,9
143463,CCCNS(=O)(=O)NO,-1.8427,75.11,-0.26443,0.05141,0.31584,0.153154,38.528,-853.496123,-853.485328,-853.484384,-853.532913,9
143464,CCC(N)S(=O)(=O)OC,-2.8994,78.18,-0.25649,0.05251,0.309,0.164036,39.808,-837.492064,-837.480574,-837.47963,-837.530115,9
143465,CCCNS(=O)(=O)OC,2.0042,78.44,-0.27164,0.05289,0.32453,0.16456,38.598,-837.498572,-837.487371,-837.486427,-837.537133,9
143466,C=C(C=O)c1cccs1,0.7978,93.28,-0.22605,-0.07072,0.15533,0.109363,30.186,-743.648796,-743.640636,-743.639692,-743.683102,9
143467,C=CC(=O)c1cccs1,1.6658,95.16,-0.24651,-0.07405,0.17246,0.109496,30.198,-743.652857,-743.644588,-743.643644,-743.686914,9
143468,C=CCOc1cccs1,0.4904,92.26,-0.20343,0.00573,0.20916,0.131949,32.489,-744.814004,-744.805059,-744.804115,-744.849554,9
143469,C#CCOc1cccs1,0.5805,89.72,-0.20954,0.00159,0.21113,0.108171,31.687,-743.579352,-743.570707,-743.569763,-743.613858,9
143470,CC=COc1cccs1,-0.3193,97.91,-0.20531,-0.00424,0.20107,0.131568,33.081,-744.823384,-744.814285,-744.813341,-744.858729,9
143471,C=C(C)Oc1cccs1,-0.4586,92.66,-0.21173,-0.00389,0.20784,0.131378,33.158,-744.824411,-744.815465,-744.814521,-744.859548,9
143472,CC(=CO)c1cccs1,-0.4064,96.52,-0.19565,-0.01695,0.1787,0.132417,33.535,-744.840783,-744.831697,-744.830753,-744.875541,9
143473,CC(C=O)c1cccs1,0.1335,89.35,-0.22685,-0.02732,0.19953,0.131925,32.511,-744.847043,-744.838038,-744.837093,-744.88227,9
143474,CC(C)(O)c1cccs1,-1.1368,91.75,-0.22139,-0.0032,0.21819,0.154625,36.363,-746.041769,-746.03221,-746.031266,-746.076727,9
143475,CC(C)Oc1cccs1,-1.7888,92.73,-0.19875,0.0096,0.20835,0.15505,35.262,-746.029373,-746.01983,-746.018886,-746.066035,9
143476,CC(CO)c1cccs1,0.5111,91.83,-0.22235,-0.00435,0.218,0.155749,35.131,-746.034493,-746.024908,-746.023964,-746.070285,9
143477,CCC(=O)c1cccs1,-1.7648,92.25,-0.24583,-0.06,0.18583,0.132754,32.227,-744.86364,-744.854711,-744.853767,-744.899069,9
143478,CCC(O)c1cccs1,1.4373,92.92,-0.22102,-0.00355,0.21747,0.155515,35.177,-746.038296,-746.02874,-746.027796,-746.073873,9
143479,CCCOc1cccs1,-1.0805,93.64,-0.20249,0.00792,0.21041,0.155878,34.236,-746.031331,-746.022003,-746.021059,-746.066735,9
143480,C=C(C=O)c1ccns1,-1.8673,87.43,-0.25545,-0.08574,0.16971,0.09773,28.977,-759.698903,-759.69087,-759.689925,-759.734949,9
143481,C=CC(=O)c1ccns1,-0.8651,88.73,-0.26482,-0.09181,0.17301,0.097798,29.063,-759.70066,-759.692526,-759.691582,-759.734788,9
143482,C=CCOc1ccns1,3.6546,89.01,-0.23455,-0.01362,0.22093,0.120822,31.059,-760.868157,-760.85949,-760.858546,-760.903073,9
143483,C#CCOc1ccns1,-2.5454,85.66,-0.23803,-0.01699,0.22104,0.096662,30.387,-759.632441,-759.623966,-759.623021,-759.666947,9
143484,CC=COc1ccns1,2.4218,93.37,-0.22741,-0.02284,0.20457,0.120196,31.732,-760.876616,-760.867747,-760.866803,-760.911716,9
143485,C=C(C)Oc1ccns1,3.31,87.72,-0.23881,-0.01913,0.21968,0.119981,31.83,-760.877239,-760.868534,-760.867589,-760.911976,9
143486,CC(C=O)c1ccns1,0.0154,85.22,-0.25701,-0.0464,0.21061,0.120269,31.306,-760.900448,-760.891596,-760.890652,-760.93602,9
143487,CC(C)(O)c1ccns1,3.4073,87.12,-0.2531,-0.0245,0.2286,0.143112,35.095,-762.094194,-762.084819,-762.083874,-762.129149,9
143488,CC(C)Oc1ccns1,-3.104,89.37,-0.22811,-0.0104,0.21771,0.143493,33.88,-762.089279,-762.080023,-762.079079,-762.124375,9
143489,CC(CO)c1ccns1,-0.8729,87.76,-0.25717,-0.03103,0.22614,0.144795,33.523,-762.089573,-762.080457,-762.079513,-762.124418,9
143490,CCC(=O)c1ccns1,-1.7493,86.34,-0.26202,-0.08013,0.18189,0.121179,31.064,-760.912412,-760.903695,-760.90275,-760.947263,9
143491,CCC(O)c1ccns1,3.3107,86.86,-0.25403,-0.02626,0.22777,0.144265,33.84,-762.089217,-762.079925,-762.07898,-762.12457,9
143492,CCCOc1ccns1,3.4906,89.19,-0.23296,-0.01178,0.22118,0.144508,32.883,-762.085099,-762.075993,-762.075049,-762.120352,9
143493,C=C(C=O)c1ccsc1,-0.0272,91.88,-0.23206,-0.06679,0.16527,0.109273,30.232,-743.647013,-743.638887,-743.637943,-743.680725,9
143494,C=CC(=O)c1ccsc1,0.6472,93.86,-0.2459,-0.07035,0.17555,0.109476,30.228,-743.651139,-743.642886,-743.641941,-743.685418,9
143495,C=CCOc1ccsc1,-1.2354,93.45,-0.20762,-0.00642,0.2012,0.132159,32.367,-744.815386,-744.806507,-744.805563,-744.850563,9
143496,C#CCOc1ccsc1,-0.7107,89.64,-0.21272,-0.01045,0.20227,0.108118,31.66,-743.580518,-743.57186,-743.570916,-743.615282,9
143497,CC=COc1ccsc1,-0.559,96.44,-0.20933,-0.00833,0.201,0.131861,32.884,-744.827234,-744.81829,-744.817345,-744.862086,9
143498,C=C(C)Oc1ccsc1,-0.5084,91.75,-0.21623,-0.00637,0.20986,0.131568,33.063,-744.827887,-744.819058,-744.818114,-744.862514,9
143499,CC(=CO)c1ccsc1,-0.8333,94.76,-0.19895,-0.01129,0.18766,0.132274,33.576,-744.839419,-744.830272,-744.829328,-744.874618,9
143500,CC(C=O)c1ccsc1,0.8503,89.44,-0.23027,-0.02435,0.20592,0.131854,32.537,-744.847946,-744.838985,-744.838041,-744.882912,9
143501,CC(C)(O)c1ccsc1,-1.8315,91.98,-0.22581,-0.00184,0.22397,0.154637,36.349,-746.04313,-746.033654,-746.03271,-746.077576,9
143502,CC(C)Oc1ccsc1,1.2929,93.02,-0.20789,-7e-05,0.20782,0.155192,35.045,-746.038118,-746.028797,-746.027852,-746.072851,9
143503,CC(CO)c1ccsc1,-0.5531,92.09,-0.23245,-0.01393,0.21852,0.156249,34.8,-746.036498,-746.027196,-746.026251,-746.071358,9
143504,CCC(=O)c1ccsc1,-0.6773,91.27,-0.24298,-0.0497,0.19328,0.132785,32.255,-744.862318,-744.853492,-744.852547,-744.897105,9
143505,CCC(O)c1ccsc1,-1.7327,91.51,-0.22613,-0.00246,0.22367,0.155806,35.044,-746.038359,-746.02897,-746.028026,-746.07343,9
143506,CCCOc1ccsc1,1.5678,94.04,-0.20544,-0.00351,0.20193,0.155734,34.295,-746.031945,-746.022535,-746.02159,-746.067536,9
143507,C=C(C=O)c1ccsn1,-2.5103,87.55,-0.25061,-0.07846,0.17215,0.09734,29.199,-759.695927,-759.687883,-759.686939,-759.729802,9
143508,C=CC(=O)c1ccsn1,1.61,89.14,-0.25582,-0.07838,0.17744,0.097884,29.064,-759.704632,-759.69662,-759.695675,-759.738367,9
143509,C=CCOc1ccsn1,1.1591,89.15,-0.23091,-0.02461,0.2063,0.120759,30.995,-760.873174,-760.864564,-760.86362,-760.908028,9
143510,C#CCOc1ccsn1,-0.3767,85.37,-0.23522,-0.02431,0.21091,0.096885,30.288,-759.645878,-759.637544,-759.6366,-759.680083,9
143511,CC=COc1ccsn1,-0.5184,94.08,-0.2154,-0.02763,0.18777,0.120336,31.649,-760.888652,-760.879821,-760.878877,-760.923811,9
143512,C=C(C)Oc1ccsn1,-0.9712,88.21,-0.23637,-0.02761,0.20876,0.11998,31.753,-760.88429,-760.875675,-760.87473,-760.918882,9
143513,CC(C=O)c1ccsn1,2.8259,85.18,-0.25016,-0.03904,0.21112,0.120115,31.394,-760.903035,-760.894232,-760.893288,-760.938127,9
143514,CC(C)(O)c1ccsn1,0.9979,87.57,-0.24841,-0.02569,0.22272,0.142936,35.212,-762.098113,-762.088763,-762.087818,-762.132946,9
143515,CC(C)Oc1ccsn1,0.0046,88.49,-0.22554,-0.01812,0.20742,0.143879,33.723,-762.097082,-762.088017,-762.087073,-762.131564,9
143516,CC(CO)c1ccsn1,2.2884,88.01,-0.2499,-0.03746,0.21244,0.145063,33.054,-762.09436,-762.085474,-762.08453,-762.129103,9
143517,CCC(=O)c1ccsn1,0.5592,86.79,-0.24726,-0.06613,0.18113,0.120836,31.218,-760.906354,-760.89766,-760.896716,-760.941325,9
143518,CCC(O)c1ccsn1,1.1529,88.27,-0.24715,-0.02545,0.2217,0.143875,34.089,-762.092921,-762.083543,-762.082599,-762.128627,9
143519,CCCOc1ccsn1,-0.2231,89.63,-0.22738,-0.01794,0.20944,0.14442,32.942,-762.096519,-762.08737,-762.086426,-762.131892,9
143520,C=C(C=O)c1cncs1,-0.188,88.22,-0.2432,-0.07957,0.16363,0.097877,29.037,-759.702754,-759.694775,-759.69383,-759.736689,9
143521,C=CC(=O)c1cncs1,-0.2803,89.47,-0.25898,-0.08541,0.17357,0.098063,29.027,-759.706994,-759.698892,-759.697948,-759.740941,9
143522,C=CCOc1cncs1,1.9847,88.22,-0.21924,-0.01352,0.20572,0.120442,31.299,-760.867646,-760.858844,-760.8579,-760.903659,9
143523,C#CCOc1cncs1,2.0182,86.09,-0.22247,-0.01633,0.20614,0.096309,28.668,-759.631836,-759.624079,-759.623135,-759.665274,9
143524,CC=COc1cncs1,-2.2102,93.5,-0.22023,-0.02128,0.19895,0.120095,31.883,-760.876815,-760.867884,-760.86694,-760.912173,9
143525,C=C(C)Oc1cncs1,1.3843,88.47,-0.22751,-0.01996,0.20755,0.119916,31.967,-760.877809,-760.869039,-760.868095,-760.912865,9
143526,CC(C=O)c1cncs1,0.9916,84.91,-0.24438,-0.0343,0.21008,0.120532,31.315,-760.90146,-760.892647,-760.891703,-760.936643,9
143527,CC(C)(O)c1cncs1,-2.7471,87.52,-0.23754,-0.01804,0.2195,0.143105,35.154,-762.09757,-762.088169,-762.087225,-762.132586,9
143528,CC(C)Oc1cncs1,-2.3376,89.43,-0.21759,-0.00972,0.20787,0.14364,33.933,-762.089147,-762.079916,-762.078972,-762.124072,9
143529,CC(CO)c1cncs1,-2.6835,87.98,-0.23589,-0.01724,0.21865,0.144885,33.64,-762.0906,-762.081504,-762.08056,-762.125287,9
143530,CCC(=O)c1cncs1,-0.0855,86.93,-0.25534,-0.07195,0.18339,0.121196,31.134,-760.916065,-760.907304,-760.90636,-760.95112,9
143531,CCC(O)c1cncs1,-2.2608,87.13,-0.23918,-0.02215,0.21703,0.144306,33.946,-762.091948,-762.08262,-762.081676,-762.12721,9
143532,CCCOc1cncs1,-2.1557,89.17,-0.21839,-0.0106,0.20779,0.14449,33.086,-762.082929,-762.073778,-762.072834,-762.118413,9
143533,C=C(C=O)c1cnns1,-3.1348,83.7,-0.26468,-0.09839,0.16629,0.085328,28.421,-775.725955,-775.718015,-775.717071,-775.760047,9
143534,C=CC(=O)c1cnns1,3.0221,84.48,-0.2721,-0.10637,0.16573,0.085289,28.525,-775.726465,-775.71835,-775.717406,-775.760718,9
143535,C=CCOc1cnns1,4.5495,84.44,-0.25314,-0.04383,0.20931,0.108317,30.52,-776.894612,-776.886021,-776.885077,-776.929353,9
143536,C#CCOc1cnns1,-4.343,80.18,-0.25259,-0.04398,0.20861,0.084557,29.694,-775.659012,-775.650739,-775.649795,-775.693169,9
143537,CC=COc1cnns1,4.6253,89.75,-0.24255,-0.04808,0.19447,0.107773,31.178,-776.902072,-776.893259,-776.892315,-776.937027,9
143538,C=C(C)Oc1cnns1,-4.4821,85.21,-0.24651,-0.05241,0.1941,0.107471,31.399,-776.904746,-776.896033,-776.895088,-776.93969,9
143539,CC(C=O)c1cnns1,4.6119,81.42,-0.25204,-0.0506,0.20144,0.108116,30.537,-776.928191,-776.919525,-776.918581,-776.963036,9
143540,CC(C)(O)c1cnns1,5.4017,83.72,-0.25105,-0.04624,0.20481,0.130564,34.508,-778.123303,-778.113896,-778.112952,-778.159343,9
143541,CC(C)Oc1cnns1,5.1562,86.26,-0.24711,-0.03864,0.20847,0.131205,33.3,-778.115855,-778.106683,-778.105739,-778.150648,9
143542,CC(CO)c1cnns1,4.5379,83.9,-0.25505,-0.05069,0.20436,0.131978,33.258,-778.115085,-778.105778,-778.104834,-778.150671,9
143543,CCC(=O)c1cnns1,-2.6919,82.53,-0.27002,-0.09724,0.17278,0.10857,30.578,-776.937395,-776.928653,-776.927709,-776.97254,9
143544,CCC(O)c1cnns1,5.2269,83.88,-0.25405,-0.05081,0.20324,0.131779,33.256,-778.118176,-778.108915,-778.107971,-778.153477,9
143545,CCCOc1cnns1,-4.9546,86.38,-0.25013,-0.04062,0.20951,0.132043,32.392,-778.111694,-778.102616,-778.101672,-778.146896,9
143546,C=C(C=O)c1cnsc1,-1.4296,87.35,-0.25018,-0.07634,0.17384,0.097657,29.014,-759.697551,-759.689601,-759.688657,-759.731238,9
143547,C=CC(=O)c1cnsc1,1.1508,88.75,-0.25958,-0.07828,0.1813,0.097816,29.081,-759.701477,-759.693368,-759.692424,-759.735697,9
143548,C=CCOc1cnsc1,-3.1373,88.61,-0.22741,-0.02471,0.2027,0.120681,31.071,-760.867684,-760.859062,-760.858118,-760.9025,9
143549,C#CCOc1cnsc1,-2.5946,84.96,-0.23306,-0.02895,0.20411,0.096637,30.357,-759.632493,-759.624112,-759.623168,-759.666734,9
143550,CC=COc1cnsc1,1.8925,92.64,-0.22096,-0.03309,0.18787,0.120119,31.677,-760.875216,-760.866407,-760.865463,-760.910179,9
143551,C=C(C)Oc1cnsc1,2.6731,87.34,-0.23225,-0.02925,0.203,0.119918,31.826,-760.877276,-760.868621,-760.867677,-760.91191,9
143552,CC(=CO)c1cnsc1,-2.674,90.49,-0.2097,-0.03133,0.17837,0.1208,32.284,-760.890642,-760.881739,-760.880795,-760.92547,9
143553,CC(C=O)c1cnsc1,-0.3915,85.07,-0.25446,-0.04135,0.21311,0.120201,31.271,-760.900103,-760.891258,-760.890314,-760.935618,9
143554,CC(C)(O)c1cnsc1,-3.4411,87.47,-0.24668,-0.02395,0.22273,0.143066,35.082,-762.094487,-762.085199,-762.084255,-762.128886,9
143555,CC(C)Oc1cnsc1,2.7646,89.29,-0.2221,-0.02605,0.19605,0.143476,33.812,-762.086054,-762.076874,-762.07593,-762.121036,9
143556,CC(CO)c1cnsc1,0.7713,87.52,-0.25271,-0.03475,0.21796,0.144679,33.603,-762.087055,-762.077923,-762.076979,-762.121808,9
143557,CCC(=O)c1cnsc1,-1.0639,86.43,-0.25329,-0.06323,0.19006,0.121126,31.099,-760.91257,-760.903874,-760.90293,-760.947458,9
143558,CCC(O)c1cnsc1,3.1185,86.92,-0.24693,-0.02742,0.21951,0.144159,33.827,-762.088383,-762.079123,-762.078179,-762.123734,9
143559,CCCOc1cnsc1,2.5341,88.44,-0.22348,-0.02722,0.19626,0.144477,32.83,-762.080101,-762.071096,-762.070152,-762.115401,9
143560,C=C(C=O)c1cnsn1,1.3585,83.23,-0.26073,-0.08756,0.17317,0.086218,27.731,-775.753739,-775.746031,-775.745087,-775.787271,9
143561,C=CC(=O)c1cnsn1,0.9447,84.18,-0.26394,-0.09561,0.16833,0.085894,25.997,-775.747022,-775.739944,-775.739,-775.779586,9
143562,C=CCOc1cnsn1,2.7325,84.66,-0.24436,-0.04989,0.19447,0.109226,29.79,-776.924485,-776.916068,-776.915124,-776.959199,9
143563,C#CCOc1cnsn1,-1.83,80.88,-0.24749,-0.0502,0.19729,0.085273,29.112,-775.69621,-775.688042,-775.687098,-775.730363,9
143564,CC=COc1cnsn1,-1.9194,89.65,-0.22665,-0.05222,0.17443,0.108732,30.488,-776.939154,-776.930498,-776.929554,-776.974206,9
143565,C=C(C)Oc1cnsn1,-2.3764,83.69,-0.24825,-0.05229,0.19596,0.108372,30.582,-776.935069,-776.926618,-776.925674,-776.969622,9
143566,CC(C=O)c1cnsn1,2.1115,80.67,-0.26482,-0.05331,0.21151,0.108688,30.155,-776.95466,-776.946069,-776.945125,-776.989572,9
143567,CC(C)(O)c1cnsn1,2.8313,82.96,-0.26051,-0.05002,0.21049,0.131375,34.025,-778.150748,-778.141572,-778.140628,-778.185359,9
143568,CC(C)Oc1cnsn1,3.0115,84.97,-0.23967,-0.04697,0.1927,0.132077,32.529,-778.145545,-778.136609,-778.135664,-778.180231,9
143569,CC(CO)c1cnsn1,0.0668,83.4,-0.26084,-0.06212,0.19872,0.133409,31.965,-778.14611,-778.137352,-778.136408,-778.180955,9
143570,CCC(=O)c1cnsn1,-0.2436,82.04,-0.26108,-0.08363,0.17745,0.109438,30.02,-776.966117,-776.957598,-776.956653,-777.000776,9
143571,CCC(O)c1cnsn1,2.7849,82.6,-0.26013,-0.05083,0.2093,0.13249,32.762,-778.145133,-778.136024,-778.13508,-778.180416,9
143572,CCCOc1cnsn1,3.2149,84.7,-0.24048,-0.04775,0.19273,0.13301,31.662,-778.139444,-778.130607,-778.129663,-778.17453,9
143573,C=C(C=O)c1cscn1,-0.357,88.57,-0.23962,-0.06808,0.17154,0.097923,28.96,-759.708091,-759.700233,-759.699289,-759.741446,9
143574,C=CC(=O)c1cscn1,-1.3721,89.58,-0.25127,-0.07172,0.17955,0.097521,27.3,-759.701648,-759.69434,-759.693395,-759.734465,9
143575,C=CCOc1cscn1,0.0171,89.72,-0.21655,-0.02455,0.192,0.120658,31.186,-760.878204,-760.869485,-760.86854,-760.913382,9
143576,C#CCOc1cscn1,0.2236,83.47,-0.22211,-0.02673,0.19538,0.096958,30.317,-759.643561,-759.635232,-759.634288,-759.67818,9
143577,CC=COc1cscn1,0.4385,92.19,-0.21798,-0.02693,0.19105,0.120383,31.637,-760.885175,-760.876437,-760.875493,-760.919891,9
143578,C=C(C)Oc1cscn1,-0.7293,89.46,-0.22147,-0.02856,0.19291,0.119985,31.892,-760.887469,-760.878806,-760.877861,-760.922225,9
143579,CC(C=O)c1cscn1,2.3224,86.38,-0.23875,-0.03758,0.20117,0.120338,31.53,-760.906591,-760.897733,-760.896789,-760.94171,9
143580,CC(C)(O)c1cscn1,0.6556,88.11,-0.24448,-0.02227,0.22221,0.143,35.246,-762.097013,-762.087693,-762.086749,-762.131378,9
143581,CC(C)Oc1cscn1,-0.2131,89.93,-0.2131,-0.02242,0.19068,0.143596,33.873,-762.099447,-762.090248,-762.089304,-762.134469,9
143582,CC(CO)c1cscn1,-2.1296,88.51,-0.24374,-0.03383,0.20991,0.145124,33.136,-762.097668,-762.088857,-762.087913,-762.131944,9
143583,CCC(=O)c1cscn1,-1.3721,87.2,-0.24498,-0.05727,0.18771,0.12094,31.278,-760.912766,-760.904032,-760.903088,-760.947791,9
143584,CCC(O)c1cscn1,-0.6354,88.15,-0.2463,-0.02375,0.22255,0.143952,34.11,-762.093757,-762.084361,-762.083417,-762.129075,9
143585,CCCOc1cscn1,0.5289,89.24,-0.22096,-0.01997,0.20099,0.144507,32.893,-762.093401,-762.08435,-762.083406,-762.128525,9
143586,C=C(C=O)c1csnn1,0.7434,83.79,-0.25994,-0.07572,0.18422,0.084769,28.671,-775.722616,-775.714577,-775.713632,-775.756423,9
143587,C=CC(=O)c1csnn1,-0.8097,85.78,-0.2596,-0.08511,0.17449,0.084879,28.821,-775.724152,-775.715943,-775.714999,-775.759084,9
143588,C=CCOc1csnn1,1.2851,84.51,-0.24085,-0.05724,0.18361,0.108244,30.375,-776.901009,-776.892472,-776.891528,-776.935888,9
143589,C#CCOc1csnn1,-0.9691,82.39,-0.24449,-0.06031,0.18418,0.084173,29.724,-775.666034,-775.657669,-775.656725,-775.700483,9
143590,CC=COc1csnn1,-0.681,90.32,-0.22135,-0.06019,0.16116,0.10763,31.124,-776.909215,-776.900341,-776.899397,-776.944933,9
143591,C=C(C)Oc1csnn1,0.4303,85.99,-0.23815,-0.05953,0.17862,0.107444,31.211,-776.909584,-776.900987,-776.900043,-776.944325,9
143592,CC(C=O)c1csnn1,1.5819,82.55,-0.25775,-0.06735,0.1904,0.107652,30.831,-776.93043,-776.921631,-776.920687,-776.965648,9
143593,CC(C)(O)c1csnn1,-2.523,84.68,-0.2587,-0.05111,0.20759,0.130609,34.576,-778.127068,-778.117808,-778.116864,-778.161336,9
143594,CC(C)Oc1csnn1,1.4212,86.47,-0.23446,-0.05358,0.18088,0.131166,33.131,-778.122252,-778.113165,-778.112221,-778.157098,9
143595,CC(CO)c1csnn1,1.2241,85.21,-0.25684,-0.06476,0.19208,0.132651,32.46,-778.121837,-778.113012,-778.112067,-778.156317,9
143596,CCC(=O)c1csnn1,-0.8121,83.71,-0.2549,-0.07712,0.17778,0.108239,30.835,-776.935456,-776.926704,-776.925759,-776.970494,9
143597,CCC(O)c1csnn1,-1.3991,85.23,-0.25566,-0.05468,0.20098,0.131599,33.375,-778.11561,-778.106355,-778.105411,-778.150785,9
143598,CCCOc1csnn1,-3.7789,85.01,-0.2384,-0.05237,0.18603,0.131969,32.324,-778.112769,-778.103748,-778.102804,-778.148068,9
143599,C=C(C=O)c1nccs1,0.037,89.77,-0.23695,-0.08013,0.15682,0.09781,29.016,-759.707639,-759.699742,-759.698798,-759.740946,9
143600,C=CC(=O)c1nccs1,-1.2589,88.26,-0.2579,-0.08591,0.17199,0.098127,29.049,-759.707903,-759.699903,-759.698958,-759.741582,9
143601,C=CCOc1nccs1,-0.3905,89.76,-0.22154,-0.0048,0.21674,0.120911,31.186,-760.881995,-760.873297,-760.872353,-760.917013,9
143602,C#CCOc1nccs1,0.3483,85.83,-0.2285,-0.00989,0.21861,0.096673,30.548,-759.640931,-759.632436,-759.631492,-759.675404,9
143603,CC=COc1nccs1,-0.9559,93.26,-0.22185,-0.01642,0.20543,0.120275,31.821,-760.885591,-760.876745,-760.875801,-760.920548,9
143604,C=C(C)Oc1nccs1,0.1978,89.12,-0.22491,-0.0124,0.21251,0.120109,31.949,-760.889582,-760.88087,-760.879926,-760.924291,9
143605,CC(C=O)c1nccs1,-2.9518,85.87,-0.24835,-0.03532,0.21303,0.120301,31.462,-760.907443,-760.898564,-760.89762,-760.94275,9
143606,CC(C)(O)c1nccs1,0.9791,88.16,-0.23579,-0.01538,0.22041,0.142832,35.378,-762.103768,-762.094187,-762.093242,-762.14015,9
143607,CC(C)Oc1nccs1,0.5808,89.75,-0.21798,-0.00188,0.2161,0.143823,33.883,-762.103547,-762.094338,-762.093394,-762.138409,9
143608,CC(CO)c1nccs1,-2.4135,88.35,-0.24647,-0.02988,0.21659,0.145338,33.028,-762.100019,-762.09114,-762.090196,-762.134535,9
143609,CCC(=O)c1nccs1,1.5813,88.16,-0.25508,-0.07553,0.17955,0.121231,31.149,-760.921296,-760.912576,-760.911632,-760.95612,9
143610,CCC(O)c1nccs1,-0.772,87.92,-0.23602,-0.01751,0.21851,0.144136,34.059,-762.097825,-762.088471,-762.087527,-762.133032,9
143611,CCCOc1nccs1,-0.4935,89.75,-0.21989,-0.00315,0.21674,0.144582,33.017,-762.098541,-762.089406,-762.088462,-762.133901,9
143612,C=C(C=O)c1ncns1,0.732,82.79,-0.26497,-0.09794,0.16703,0.085843,26.143,-775.755858,-775.748755,-775.747811,-775.78823,9
143613,C=CC(=O)c1ncns1,-1.3026,84.24,-0.27551,-0.10512,0.17039,0.086451,27.882,-775.760787,-775.752894,-775.75195,-775.794467,9
143614,C=CCOc1ncns1,2.9584,85.07,-0.25086,-0.02401,0.22685,0.109576,29.843,-776.937972,-776.929483,-776.928539,-776.972896,9
143615,C#CCOc1ncns1,-2.6504,81.01,-0.26057,-0.0298,0.23077,0.085414,29.124,-775.697296,-775.689052,-775.688108,-775.73157,9
143616,CC=COc1ncns1,-3.0925,88.2,-0.24597,-0.03455,0.21142,0.10893,30.466,-776.941611,-776.932975,-776.932031,-776.976457,9
143617,C=C(C)Oc1ncns1,-2.4123,84.16,-0.25261,-0.02999,0.22262,0.108746,30.605,-776.945272,-776.936776,-776.935832,-776.979785,9
143618,CC(C=O)c1ncns1,-2.4263,80.38,-0.2672,-0.04625,0.22095,0.10865,30.233,-776.959867,-776.951122,-776.950177,-776.995779,9
143619,CC(C)(O)c1ncns1,-3.3316,83.2,-0.26674,-0.03597,0.23077,0.131395,34.129,-778.159276,-778.149893,-778.148948,-778.194397,9
143620,CC(C)Oc1ncns1,-3.1273,85.11,-0.24723,-0.02098,0.22625,0.132486,32.536,-778.159978,-778.150976,-778.150031,-778.194734,9
143621,CC(CO)c1ncns1,1.1454,83.27,-0.27306,-0.04508,0.22798,0.133148,32.561,-778.150545,-778.141491,-778.140547,-778.185822,9
143622,CCC(=O)c1ncns1,0.843,82.01,-0.26672,-0.09386,0.17286,0.109266,30.122,-776.963323,-776.954659,-776.953715,-776.998672,9
143623,CCC(O)c1ncns1,-2.5031,83.31,-0.27246,-0.04515,0.22731,0.132703,32.73,-778.145947,-778.136777,-778.135833,-778.18134,9
143624,CCCOc1ncns1,-2.9986,84.91,-0.24844,-0.02229,0.22615,0.133341,31.691,-778.153806,-778.144866,-778.143921,-778.189073,9
143625,C=C(C=O)c1ncsn1,1.2469,83.65,-0.25234,-0.07294,0.1794,0.085815,27.943,-775.754238,-775.746352,-775.745408,-775.789492,9
143626,C=CC(=O)c1ncsn1,1.9654,84.4,-0.25908,-0.08506,0.17402,0.086068,28.043,-775.755759,-775.747845,-775.746901,-775.789691,9
143627,C=CCOc1ncsn1,0.1292,85.01,-0.24423,-0.04246,0.20177,0.109326,29.8,-776.935986,-776.927529,-776.926585,-776.970858,9
143628,C#CCOc1ncsn1,-0.2167,78.97,-0.24959,-0.0449,0.20469,0.085612,28.92,-775.700908,-775.692844,-775.6919,-775.735105,9
143629,CC=COc1ncsn1,-0.1408,89.4,-0.22349,-0.04642,0.17707,0.108834,30.435,-776.944761,-776.936118,-776.935174,-776.979652,9
143630,C=C(C)Oc1ncsn1,-0.1399,84.32,-0.24483,-0.04518,0.19965,0.108539,30.555,-776.944682,-776.936235,-776.935291,-776.979205,9
143631,CC(C=O)c1ncsn1,0.1337,80.9,-0.25624,-0.04666,0.20958,0.108554,30.275,-776.961123,-776.952487,-776.951543,-776.995866,9
143632,CC(C)(O)c1ncsn1,0.3876,84.01,-0.26218,-0.04076,0.22142,0.13134,34.096,-778.15244,-778.14328,-778.142336,-778.1868,9
143633,CC(C)Oc1ncsn1,-0.4213,85.34,-0.24028,-0.03991,0.20037,0.132273,32.479,-778.157679,-778.148742,-778.147797,-778.192359,9
143634,CC(CO)c1ncsn1,-2.1537,84.21,-0.25628,-0.05394,0.20234,0.133529,31.97,-778.1537,-778.144988,-778.144044,-778.188083,9
143635,CCC(=O)c1ncsn1,2.1775,82.38,-0.25323,-0.07578,0.17745,0.109283,30.147,-776.96657,-776.958014,-776.95707,-777.001371,9
143636,CCC(O)c1ncsn1,0.1267,83.35,-0.26857,-0.04576,0.22281,0.132299,32.971,-778.147468,-778.13823,-778.137286,-778.182971,9
143637,CCCOc1ncsn1,-0.0466,85.23,-0.24462,-0.03711,0.20751,0.133043,31.668,-778.154904,-778.145964,-778.14502,-778.190107,9
143638,C=C(C=O)c1nncs1,0.2004,82.99,-0.26164,-0.0834,0.17824,0.085145,28.398,-775.727928,-775.719933,-775.718989,-775.761877,9
143639,C=CC(=O)c1nncs1,-0.3461,82.8,-0.2708,-0.09729,0.17351,0.08591,28.196,-775.735949,-775.72805,-775.727106,-775.769661,9
143640,C=CCOc1nncs1,1.2584,85.91,-0.252,-0.02411,0.22789,0.108793,30.256,-776.911193,-776.902643,-776.901698,-776.946106,9
143641,C#CCOc1nncs1,0.3792,80.08,-0.25608,-0.02719,0.22889,0.084982,29.401,-775.674955,-775.666754,-775.66581,-775.709273,9
143642,CC=COc1nncs1,3.0272,89.17,-0.24302,-0.0329,0.21012,0.108047,30.935,-776.913686,-776.904947,-776.904002,-776.948715,9
143643,C=C(C)Oc1nncs1,-2.6875,83.99,-0.25684,-0.0296,0.22724,0.107759,31.089,-776.915061,-776.90644,-776.905496,-776.949901,9
143644,CC(C=O)c1nncs1,-2.2423,81.2,-0.26271,-0.04349,0.21922,0.108331,30.423,-776.937664,-776.929031,-776.928087,-776.972589,9
143645,CC(C)(O)c1nncs1,-2.2035,83.84,-0.26158,-0.03125,0.23033,0.130777,34.444,-778.134149,-778.12475,-778.123805,-778.169389,9
143646,CC(C)Oc1nncs1,-0.9692,85.44,-0.24697,-0.0215,0.22547,0.131877,32.931,-778.129455,-778.120456,-778.119511,-778.163995,9
143647,CC(CO)c1nncs1,-2.5537,84.2,-0.25748,-0.03117,0.22631,0.132542,32.887,-778.126258,-778.117249,-778.116304,-778.160946,9
143648,CCC(=O)c1nncs1,-0.4293,82.7,-0.26457,-0.08693,0.17764,0.108547,30.498,-776.938987,-776.930281,-776.929337,-776.974309,9
143649,CCC(O)c1nncs1,2.0147,83.89,-0.262,-0.03411,0.22789,0.132034,33.163,-778.127932,-778.118721,-778.117777,-778.163004,9
143650,CCCOc1nncs1,-2.4619,84.8,-0.24915,-0.02524,0.22391,0.132252,32.17,-778.120709,-778.111717,-778.110773,-778.156259,9
143651,C[C](C=O)C=NC(N)=S,1.1153,101.76,-0.22233,-0.06331,0.15902,0.13171,36.154,-778.161008,-778.150631,-778.149687,-778.197772,9
143652,CC(C)(O)CNC(N)=S,3.1289,93.47,-0.1979,0.00814,0.20604,0.178106,41.458,-780.552465,-780.541214,-780.540269,-780.58965,9
143653,C[C](C=NC(N)=S)CO,0.2426,101.47,-0.2106,-0.02395,0.18665,0.155604,38.812,-779.341038,-779.330122,-779.329178,-779.378371,9
143654,CC(CO)CNC(N)=S,-1.6976,93.39,-0.20005,0.00502,0.20507,0.179174,40.478,-780.539206,-780.527908,-780.526964,-780.577039,9
143655,CCC(=O)CNC(N)=S,-1.8644,90.86,-0.21413,-0.01837,0.19576,0.15493,38.243,-779.363244,-779.352333,-779.351389,-779.401072,9
143656,CCC(O)CNC(N)=S,-1.9704,93.13,-0.20269,0.00194,0.20463,0.179021,40.501,-780.540031,-780.528765,-780.527821,-780.577608,9
143657,CC=COCS(C)(=O)=O,-3.0863,83.85,-0.23781,0.02806,0.26587,0.151073,38.084,-820.228332,-820.217419,-820.216474,-820.265597,9
143658,C=C(C)OCS(C)(=O)=O,3.0686,82.1,-0.24417,0.02562,0.26979,0.150739,38.34,-820.233963,-820.223125,-820.222181,-820.271083,9
143659,CC(C=O)=CS(C)(=O)=O,1.5067,83.82,-0.2717,-0.08645,0.18525,0.127061,32.538,-819.048007,-819.039043,-819.038098,-819.082252,9
143660,CC(C)(O)CS(C)(=O)=O,-0.8785,81.96,-0.27538,0.04803,0.32341,0.173749,41.699,-821.449635,-821.43833,-821.437386,-821.4861,9
143661,CC(C)OCS(C)(=O)=O,0.4941,84.0,-0.25487,0.0464,0.30127,0.173766,40.542,-821.437325,-821.425817,-821.424872,-821.475782,9
143662,CC(=CS(C)(=O)=O)CO,1.446,84.07,-0.27704,-0.03672,0.24032,0.15152,38.797,-820.233413,-820.222419,-820.221475,-820.271228,9
143663,CC(CO)CS(C)(=O)=O,1.5029,81.51,-0.27361,0.04748,0.32109,0.175262,40.487,-821.438761,-821.427579,-821.426635,-821.47533,9
143664,CCC(=O)CS(C)(=O)=O,-1.7837,80.39,-0.26012,-0.03582,0.2243,0.150815,38.192,-820.264591,-820.253635,-820.252691,-820.302233,9
143665,CCC(O)CS(C)(=O)=O,1.4708,81.63,-0.26729,0.04015,0.30744,0.175529,39.924,-821.44944,-821.43854,-821.437596,-821.485878,9
143666,CCC(OC)S(C)(=O)=O,1.3075,82.07,-0.25133,0.05356,0.30489,0.174808,40.407,-821.430269,-821.418876,-821.417931,-821.466986,9
143667,CCCOCS(C)(=O)=O,3.2831,83.55,-0.27787,0.054,0.33187,0.174479,39.552,-821.434492,-821.423058,-821.422113,-821.473115,9
143668,CC=COCS(N)(=O)=O,-0.6666,81.7,-0.22221,0.03042,0.25263,0.139847,38.058,-836.280309,-836.269396,-836.268452,-836.318771,9
143669,C=C(C)OCS(N)(=O)=O,-1.2447,77.02,-0.23271,0.03065,0.26336,0.140175,37.833,-836.288918,-836.278367,-836.277423,-836.325531,9
143670,CC(C=O)=CS(N)(=O)=O,-0.1413,80.24,-0.27334,-0.08782,0.18552,0.117024,35.801,-835.104507,-835.094281,-835.093336,-835.141044,9
143671,CC(C)(O)CS(N)(=O)=O,2.6482,78.52,-0.27039,0.04407,0.31446,0.162877,41.314,-837.500763,-837.489628,-837.488684,-837.537231,9
143672,CC(C)OCS(N)(=O)=O,-0.8859,79.59,-0.25819,0.04819,0.30638,0.163268,40.037,-837.492089,-837.480925,-837.479981,-837.529663,9
143673,CC(=CS(N)(=O)=O)CO,-0.9973,79.14,-0.26996,-0.03618,0.23378,0.140632,38.371,-836.288698,-836.277796,-836.276852,-836.32626,9
143674,CC(CO)CS(N)(=O)=O,0.5921,78.3,-0.26877,0.04805,0.31682,0.164356,40.023,-837.495533,-837.484476,-837.483531,-837.532452,9
143675,CCC(=O)CS(N)(=O)=O,1.1701,75.52,-0.25578,-0.03587,0.21991,0.140569,37.459,-836.317929,-836.307203,-836.306258,-836.355784,9
143676,CCC(O)CS(N)(=O)=O,3.159,77.0,-0.27161,0.03391,0.30552,0.164822,39.446,-837.501874,-837.491342,-837.490398,-837.537468,9
143677,CCC(OC)S(N)(=O)=O,2.2526,78.16,-0.26066,0.05603,0.31669,0.164326,39.656,-837.489315,-837.47827,-837.477325,-837.525502,9
143678,CCCOCS(N)(=O)=O,4.5942,79.56,-0.28228,0.05105,0.33333,0.164297,38.794,-837.486737,-837.475687,-837.474742,-837.524778,9
143679,CC(C=O)N(C)C(N)=S,1.8302,92.13,-0.20536,-0.03243,0.17293,0.154971,37.694,-779.34597,-779.335425,-779.33448,-779.382163,9
143680,CC(C)ON(C)C(N)=S,-5.2385,96.02,-0.20115,0.00045,0.2016,0.177147,40.623,-780.495975,-780.484691,-780.483747,-780.532979,9
143681,CC(CO)N(C)C(N)=S,-6.7922,93.94,-0.18568,0.01407,0.19975,0.179458,39.806,-780.530847,-780.519782,-780.518838,-780.567703,9
143682,CCC(=O)N(C)C(N)=S,-3.874,92.99,-0.21082,-0.0399,0.17092,0.156418,36.653,-779.374737,-779.36451,-779.363566,-779.411252,9
143683,CCCON(C)C(N)=S,-0.3721,95.57,-0.19776,-0.00238,0.19538,0.17757,39.762,-780.480432,-780.46894,-780.467996,-780.519362,9
143684,CCC(=O)NC(=S)NC,-3.0627,93.74,-0.21813,-0.03675,0.18138,0.155852,37.301,-779.370122,-779.359333,-779.358389,-779.40769,9
143685,CCCONC(=S)NC,-0.7035,96.0,-0.20234,-0.00603,0.19631,0.177754,39.652,-780.478739,-780.467217,-780.466273,-780.517125,9
143686,CC(C)ONS(C)(=O)=O,-3.6011,79.95,-0.26824,0.05574,0.32398,0.162411,39.731,-837.445575,-837.434505,-837.433561,-837.482636,9
143687,CC(CO)NS(C)(=O)=O,0.5027,77.9,-0.25989,0.05825,0.31814,0.16481,38.95,-837.499031,-837.488335,-837.487391,-837.535188,9
143688,CCC(=O)NS(C)(=O)=O,2.5128,76.28,-0.27557,-0.0076,0.26797,0.140309,37.384,-836.339024,-836.328373,-836.327429,-836.37576,9
143689,CCCONS(C)(=O)=O,3.5899,80.98,-0.27702,0.05246,0.32948,0.162887,39.094,-837.442593,-837.43136,-837.430416,-837.480557,9
143690,CC(C)ONS(N)(=O)=O,2.3605,76.26,-0.26986,0.05051,0.32037,0.15192,39.064,-853.502757,-853.491947,-853.491003,-853.539422,9
143691,CC(CO)NS(N)(=O)=O,-1.2492,74.28,-0.2552,0.04811,0.30331,0.153693,38.712,-853.552941,-853.542314,-853.541369,-853.589069,9
143692,CCC(=O)NS(N)(=O)=O,-3.7966,72.05,-0.27877,-0.01064,0.26813,0.129842,36.486,-852.394053,-852.38376,-852.382816,-852.430686,9
143693,CCCONS(N)(=O)=O,-1.0957,76.31,-0.26538,0.04612,0.3115,0.152616,38.276,-853.49613,-853.485323,-853.484379,-853.533575,9
143694,C#CS(=O)(=O)C(=C)C=O,-2.2224,75.88,-0.27895,-0.09513,0.18382,0.081203,32.85,-816.578563,-816.569189,-816.568244,-816.613296,9
143695,C=CC(=O)S(=O)(=O)C=C,-0.9886,81.7,-0.26039,-0.09245,0.16794,0.104588,34.285,-817.829289,-817.81923,-817.818286,-817.866381,9
143696,C#CS(=O)(=O)C(=O)C=C,-2.438,76.92,-0.27288,-0.10163,0.17125,0.081073,33.384,-816.578549,-816.568869,-816.567925,-816.614165,9
143697,C=CCOS(=O)(=O)C=C,0.1838,82.2,-0.27713,-0.03846,0.23867,0.128777,35.271,-819.022151,-819.012088,-819.011144,-819.059173,9
143698,C#CS(=O)(=O)OCC=C,1.5612,78.83,-0.2847,-0.03151,0.25319,0.104939,34.317,-817.775186,-817.765186,-817.764241,-817.812593,9
143699,C=CS(=O)(=O)OC=CC,-1.6484,83.71,-0.24863,-0.04314,0.20549,0.128073,35.983,-819.030864,-819.020591,-819.019647,-819.067529,9
143700,C#CS(=O)(=O)OC=CC,2.9762,79.2,-0.25923,-0.03142,0.22781,0.104512,34.93,-817.784384,-817.774373,-817.773429,-817.820664,9
143701,C=CS(=O)(=O)OC(=C)C,0.4276,80.3,-0.25987,-0.04097,0.2189,0.127724,36.139,-819.03207,-819.021922,-819.020977,-819.068413,9
143702,C#CS(=O)(=O)OC(=C)C,-0.235,77.43,-0.26908,-0.03138,0.2377,0.104101,35.111,-817.784375,-817.774467,-817.773523,-817.82042,9
143703,C=CS(=O)(=O)C(C)C=O,0.3527,79.04,-0.26714,-0.05045,0.21669,0.127734,36.173,-819.037608,-819.027211,-819.026267,-819.074153,9
143704,C#CS(=O)(=O)C(C)C=O,-1.2833,74.95,-0.27657,-0.05806,0.21851,0.104072,35.139,-817.7929,-817.78277,-817.781826,-817.828781,9
143705,C=CS(=O)(=O)C(C)(C)O,0.1869,81.74,-0.26345,-0.03923,0.22422,0.15081,39.631,-820.239115,-820.228352,-820.227408,-820.274763,9
143706,C#CS(=O)(=O)C(C)(C)O,-1.8157,78.65,-0.28977,-0.02195,0.26782,0.125997,37.387,-818.987199,-818.97692,-818.975976,-819.022264,9
143707,C=CS(=O)(=O)OC(C)C,0.5505,81.7,-0.28288,-0.03564,0.24724,0.151395,38.047,-820.244623,-820.233889,-820.232945,-820.282478,9
143708,C#CS(=O)(=O)OC(C)C,1.6347,77.43,-0.29842,-0.02025,0.27817,0.128254,36.939,-818.995411,-818.985227,-818.984283,-819.030815,9
143709,C=CS(=O)(=O)C(C)CO,-0.5767,80.74,-0.27412,-0.04269,0.23143,0.152152,38.207,-820.22892,-820.218322,-820.217377,-820.264849,9
143710,C#CS(=O)(=O)C(C)CO,0.5074,77.51,-0.27518,-0.03278,0.2424,0.128679,37.082,-818.986977,-818.976734,-818.975789,-819.02234,9
143711,C=CS(=O)(=O)C(=O)CC,0.2917,80.49,-0.25637,-0.05817,0.1982,0.12798,36.357,-819.04189,-819.031318,-819.030373,-819.078817,9
143712,C#CS(=O)(=O)C(=O)CC,1.1892,77.92,-0.26881,-0.08247,0.18634,0.104198,35.512,-817.791971,-817.781569,-817.780625,-817.828829,9
143713,CCC(=O)S(=O)(=O)CC,-0.0672,80.98,-0.25397,-0.0596,0.19437,0.151387,38.402,-820.261713,-820.250554,-820.24961,-820.299174,9
143714,C=CS(=O)(=O)C(O)CC,0.2154,82.1,-0.2685,-0.03794,0.23056,0.151971,38.36,-820.232978,-820.222325,-820.22138,-820.269179,9
143715,C#CS(=O)(=O)C(O)CC,0.5687,78.99,-0.28243,-0.03319,0.24924,0.12832,37.301,-818.985394,-818.974967,-818.974023,-819.021318,9
143716,CCC(O)S(=O)(=O)CC,1.7652,82.6,-0.26852,0.04319,0.31171,0.175176,40.252,-821.447431,-821.436236,-821.435292,-821.484507,9
143717,C=CS(=O)(=O)OCCC,-0.7231,81.16,-0.29679,-0.03926,0.25753,0.152484,37.077,-820.240348,-820.229859,-820.228915,-820.277335,9
143718,C#CS(=O)(=O)OCCC,-1.7609,78.19,-0.30183,-0.02413,0.2777,0.128798,36.189,-818.993575,-818.983256,-818.982312,-819.030247,9
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143758,C=CCS(=O)(=O)C1CO1,2.0798,79.25,-0.26609,-0.02041,0.24568,0.128796,34.438,-818.994949,-818.985127,-818.984183,-819.031409,9
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143810,CC(=O)S(=O)(=O)C(C)C,0.5005,80.73,-0.25428,-0.05691,0.19737,0.150491,39.302,-820.263804,-820.252532,-820.251588,-820.300702,9
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143919,CCn1cc(C)c(=O)s1,3.9589,93.3,-0.20581,-0.02162,0.18419,0.143329,35.017,-762.102377,-762.092459,-762.091514,-762.138464,9
143920,CCn1cc(Cl)cc1C,-4.0161,91.83,-0.20136,0.03307,0.23443,0.156959,34.734,-787.579261,-787.569718,-787.568774,-787.614388,9
143921,CCn1cc(Cl)cc1N,-3.5078,87.93,-0.19274,0.03899,0.23173,0.145868,34.566,-803.624736,-803.615112,-803.614168,-803.6605,9
143922,CCn1cc(Cl)cc1O,-3.1715,83.66,-0.19054,0.04625,0.23679,0.133372,33.81,-823.503669,-823.494341,-823.493396,-823.538679,9
143923,CCn1cc(Cl)c(Cl)c1,4.9115,92.21,-0.22008,0.01873,0.23881,0.11993,32.55,-1207.887679,-1207.878517,-1207.877573,-1207.923412,9
143924,CCn1cc(Cl)c(C)n1,2.309,88.09,-0.22798,0.01594,0.24392,0.145429,33.49,-803.625971,-803.616483,-803.615539,-803.66172,9
143925,CCn1cc(Cl)c(N)n1,-1.7293,85.1,-0.20258,0.02104,0.22362,0.134837,33.243,-819.67434,-819.66515,-819.664206,-819.709357,9
143926,CCn1cc(Cl)c(=O)[nH]1,-5.4353,81.95,-0.21605,-0.02419,0.19186,0.122369,31.605,-839.541436,-839.532712,-839.531768,-839.575722,9
143927,C=CN1C=CCNC1=S,2.92,100.67,-0.20949,-0.02929,0.1802,0.135721,31.504,-741.009936,-741.001459,-741.000515,-741.04397,9
143928,C=CN1C(=C)CNC1=S,-4.3279,100.17,-0.20742,-0.02426,0.18316,0.134294,32.592,-741.010195,-741.001424,-741.00048,-741.0443,9
143929,C=CN1CC=CNC1=S,1.6292,100.78,-0.21224,-0.0389,0.17334,0.135965,31.452,-741.013972,-741.005622,-741.004678,-741.04766,9
143930,C=CN1CC(=C)NC1=S,-3.1722,105.53,-0.21876,-0.03578,0.18298,0.134516,32.53,-741.022095,-741.013418,-741.012474,-741.055992,9
143931,C=CN1CCCNC1=S,-4.2062,101.04,-0.2014,-0.01364,0.18776,0.159892,32.942,-742.215514,-742.20677,-742.205826,-742.249616,9
143932,CCN1C=CCNC1=S,-3.0451,98.45,-0.20214,-0.02123,0.18091,0.159023,33.475,-742.221269,-742.212038,-742.211094,-742.257032,9
143933,C=C1CNC(=S)N1CC,-3.8994,100.05,-0.20858,-0.01696,0.19162,0.157513,32.707,-742.22813,-742.219404,-742.21846,-742.262264,9
143934,CCN1C(=S)NCC1C,5.3556,97.76,-0.19828,0.00838,0.20666,0.181578,36.055,-743.427866,-743.417973,-743.417029,-743.463788,9
143935,CCN1CC=CNC1=S,-3.2004,97.48,-0.20275,-0.02033,0.18242,0.158993,33.576,-742.221803,-742.21264,-742.211696,-742.256869,9
143936,C=C1CN(CC)C(=S)N1,-2.2285,101.99,-0.2089,-0.01657,0.19233,0.157611,34.604,-742.22814,-742.218644,-742.217699,-742.263601,9
143937,CCN1CC(C)NC1=S,3.3264,97.95,-0.19801,0.00843,0.20644,0.181577,36.026,-743.42938,-743.419536,-743.418591,-743.464899,9
143938,CCN1CCCNC1=S,4.1917,98.46,-0.19147,0.01329,0.20476,0.183067,34.972,-743.423913,-743.414489,-743.413545,-743.458918,9
143939,CCn1ccc(=NN)s1,3.0079,98.16,-0.16866,-0.01236,0.1563,0.144281,35.265,-758.206532,-758.196755,-758.19581,-758.241975,9
143940,CCN1C=CC([N]O)=[SH]1,3.0026,92.98,-0.17792,-0.01491,0.16301,0.131457,34.58,-778.072284,-778.062695,-778.06175,-778.107475,9
143941,C=CN1C=CCS1(=O)=O,1.8524,81.88,-0.2109,-0.002,0.2089,0.119354,32.373,-797.957914,-797.949058,-797.948113,-797.992496,9
143942,C=CN1CC=CS1(=O)=O,0.9984,80.37,-0.2239,-0.0376,0.1863,0.119799,31.899,-797.95411,-797.9453,-797.944356,-797.989545,9
143943,C=CN1CCCS1(=O)=O,-0.3324,81.94,-0.22089,0.027,0.24789,0.144353,33.199,-799.166982,-799.158076,-799.157132,-799.201199,9
143944,CCN1C=CCS1(=O)=O,-1.6075,80.54,-0.22262,0.00545,0.22807,0.143094,34.017,-799.167908,-799.158621,-799.157677,-799.202944,9
143945,CCN1C(C)CS1(=O)=O,3.371,81.56,-0.24628,0.05661,0.30289,0.165948,36.471,-800.359839,-800.349902,-800.348957,-800.395209,9
143946,CCN1CC=CS1(=O)=O,1.0248,79.47,-0.24013,-0.02761,0.21252,0.143422,33.657,-799.160353,-799.151179,-799.150235,-799.195083,9
143947,CCN1CC(C)S1(=O)=O,-0.8522,82.16,-0.24961,0.05441,0.30402,0.165865,36.504,-800.361542,-800.351407,-800.350463,-800.397248,9
143948,CCN1CCCS1(=O)=O,-2.033,81.29,-0.24707,0.05584,0.30291,0.167567,35.03,-800.372703,-800.363187,-800.362243,-800.408305,9
143949,CCN1C=C(C)[SH]=C1[NH],0.8193,96.24,-0.18518,0.01218,0.19736,0.156054,35.792,-742.220122,-742.21035,-742.209406,-742.255356,9
143950,CCN1C(C)=C[SH]=C1[NH],1.1723,94.38,-0.18506,0.01775,0.20281,0.156241,35.685,-742.220078,-742.210542,-742.209598,-742.254673,9
143951,CCn1cc(C)sc1=O,-0.3391,90.75,-0.20577,0.00869,0.21446,0.144126,34.565,-762.127905,-762.118311,-762.117367,-762.163278,9
143952,CCN1[C](C)C=[SH]C1=O,-2.2747,89.21,-0.2051,0.01136,0.21646,0.144297,34.447,-762.127838,-762.118478,-762.117534,-762.162419,9
143953,CCN1CCN(C)C1=S,0.0741,99.15,-0.19829,0.00808,0.20637,0.181281,35.726,-743.422389,-743.412331,-743.411387,-743.458168,9
143954,CCn1cc(N)c(Cl)c1,-2.8623,88.74,-0.18377,0.0372,0.22097,0.14589,34.813,-803.622817,-803.613236,-803.612292,-803.658161,9
143955,CCn1cc(N)c(=O)s1,-3.2471,89.71,-0.19134,-0.0254,0.16594,0.13261,34.584,-778.14548,-778.135882,-778.134938,-778.180624,9
143956,CCN1CCNC(=S)N1,5.6409,95.19,-0.19461,0.01229,0.2069,0.171095,34.822,-759.43514,-759.425869,-759.424925,-759.4699,9
143957,C=CN1CC=NNC1=S,1.6851,97.41,-0.21955,-0.05392,0.16563,0.123763,30.478,-757.04387,-757.035555,-757.034611,-757.0782,9
143958,C=CN1C[C]([NH])NC1=S,1.4474,96.35,-0.22223,-0.04336,0.17887,0.123498,31.256,-757.079018,-757.070492,-757.069548,-757.113045,9
143959,C=CN1CCNNC1=S,2.1888,97.34,-0.20547,-0.01894,0.18653,0.148179,32.404,-758.228657,-758.220052,-758.219107,-758.262541,9
143960,CCN1CC=NNC1=S,0.888,93.8,-0.21001,-0.0365,0.17351,0.147251,32.326,-758.251981,-758.243129,-758.242185,-758.286483,9
143961,CCN1C[C]([NH])NC1=S,-0.6089,95.56,-0.21728,-0.0283,0.18898,0.146913,33.151,-758.293758,-758.284609,-758.283665,-758.328799,9
143962,CCN1CCN(N)C1=S,1.1709,95.1,-0.20644,0.00197,0.20841,0.170441,35.295,-759.444948,-759.435084,-759.43414,-759.480435,9
143963,CCN1CCNNC1=S,-3.8121,96.06,-0.19513,0.00598,0.20111,0.171494,34.338,-759.430708,-759.421478,-759.420534,-759.465404,9
143964,CCN1CCN(O)C1=S,3.0929,92.84,-0.21895,-0.00888,0.21007,0.157005,34.526,-779.30184,-779.292296,-779.291352,-779.337119,9
143965,C=CN1CCNS1(=O)=O,1.6893,77.49,-0.22298,0.02438,0.24736,0.133104,32.352,-815.209704,-815.200925,-815.199981,-815.244186,9
143966,CCN1CC(N)S1(=O)=O,0.8467,79.02,-0.2415,0.05143,0.29293,0.154671,36.47,-816.401267,-816.391097,-816.390152,-816.437241,9
143967,CCN1CCNS1(=O)=O,-2.2629,77.16,-0.25448,0.05426,0.30874,0.156626,34.173,-816.417095,-816.407778,-816.406834,-816.451999,9
143968,CCN1C=C(N)[SH]=C1[NH],-1.2508,92.58,-0.17432,0.00852,0.18284,0.14486,35.781,-758.260725,-758.251002,-758.250058,-758.295967,9
143969,CCN1C(C)=N[SH]=C1[NH],-2.5231,89.67,-0.2089,0.00276,0.21166,0.144892,34.372,-758.280605,-758.271308,-758.270364,-758.315003,9
143970,CCn1cc(N)sc1=O,-0.6658,87.46,-0.19032,0.0105,0.20082,0.132932,34.578,-778.16952,-778.159967,-778.159022,-778.205103,9
143971,CCn1c(C)nsc1=O,-3.576,84.54,-0.23155,-0.00544,0.22611,0.132774,33.248,-778.186403,-778.177241,-778.176297,-778.220882,9
143972,CCn1cc(O)c(Cl)c1,-2.8408,84.37,-0.19813,0.03197,0.2301,0.133527,33.63,-823.501012,-823.491761,-823.490817,-823.536028,9
143973,C=CN1CC(=O)NC1=S,-0.1424,92.94,-0.23251,-0.05755,0.17496,0.111439,30.089,-776.988482,-776.980291,-776.979347,-777.021985,9
143974,C=CN1CCONC1=S,-3.3899,92.45,-0.20599,-0.02538,0.18061,0.134087,32.162,-778.07282,-778.064075,-778.063131,-778.107244,9
143975,CCN1CC(=O)NC1=S,-0.8338,89.73,-0.22274,-0.03984,0.1829,0.134773,32.053,-778.195951,-778.187034,-778.18609,-778.230773,9
143976,CCN1CCONC1=S,-2.2354,92.33,-0.20572,-0.01033,0.19539,0.158187,33.705,-779.291121,-779.28198,-779.281035,-779.325809,9
143977,C=CN1CCOS1(=O)=O,-2.2685,73.43,-0.23276,0.01888,0.25164,0.12065,31.353,-835.092089,-835.083525,-835.082581,-835.126153,9
143978,CCN1CC(O)S1(=O)=O,-1.0171,75.26,-0.25547,0.04195,0.29742,0.142101,35.291,-836.284176,-836.27427,-836.273326,-836.31989,9
143979,CCN1CCOS1(=O)=O,0.1935,73.46,-0.26328,0.04489,0.30817,0.143911,33.188,-836.300518,-836.291349,-836.290405,-836.335571,9
143980,CCN1C=C(O)[SH]=C1[NH],-0.1294,87.52,-0.17922,0.00423,0.18345,0.132003,35.022,-778.135144,-778.125499,-778.124554,-778.170415,9
143981,CCN1C=C[SH]=C1[N]C,-1.6022,95.81,-0.18533,0.01664,0.20197,0.155622,35.43,-742.209244,-742.199378,-742.198434,-742.244895,9
143982,CCN1C=C[SH]=C1[N]N,1.7275,92.61,-0.17361,0.01909,0.1927,0.14475,35.089,-758.231254,-758.221496,-758.220551,-758.266718,9
143983,CCN1C=C[SH]=C1[N]O,-2.377,88.3,-0.17548,0.01801,0.19349,0.13184,34.584,-778.094383,-778.084804,-778.08386,-778.129476,9
143984,CCN1CCS(=O)(=O)C1,-4.832,82.61,-0.23563,0.04583,0.28146,0.167027,35.165,-800.359272,-800.349841,-800.348897,-800.394211,9
143985,CCN1CCS(=O)(=O)N1,4.5921,78.95,-0.24161,0.04178,0.28339,0.155555,34.353,-816.383921,-816.374791,-816.373847,-816.418199,9
143986,C=CN1[C]([NH])CNC1=S,-2.1554,93.96,-0.21751,-0.03382,0.18369,0.123241,31.411,-757.076213,-757.06759,-757.066646,-757.11039,9
143987,CCN1[C]([NH])CNC1=S,-1.9255,93.99,-0.21808,-0.02839,0.18969,0.146802,33.322,-758.2945,-758.285247,-758.284303,-758.329608,9
143988,CCN1CN=C([N]C)S1,4.3753,97.1,-0.19893,-0.01645,0.18248,0.143853,34.395,-758.250493,-758.240562,-758.239618,-758.286874,9
143989,C=CN1C=NCS1(=O)=O,-1.5399,78.15,-0.2397,-0.03162,0.20808,0.107914,29.12,-814.017418,-814.0094,-814.008456,-814.051725,9
143990,CCN1C=NCS1(=O)=O,1.6797,76.53,-0.25155,-0.00475,0.2468,0.131877,32.746,-815.229525,-815.220335,-815.21939,-815.264875,9
143991,CCN1C(N)=C[SH]=C1[NH],-1.3052,90.87,-0.1768,0.01917,0.19597,0.145397,35.435,-758.267186,-758.257766,-758.256822,-758.30166,9
143992,CCN1[C](N)C=[SH]C1=O,2.422,85.76,-0.19328,0.01905,0.21233,0.133393,34.224,-778.174642,-778.165393,-778.164449,-778.209113,9
143993,CCN1C=N[SH]=C1[N]C,2.5576,90.8,-0.2089,-0.00113,0.20777,0.144331,34.064,-758.266434,-758.25675,-758.255806,-758.302131,9
143994,C=CN1C(=O)CNC1=S,-2.2281,89.3,-0.22548,-0.04644,0.17904,0.111094,30.431,-776.980513,-776.972053,-776.971109,-777.01468,9
143995,CCN1C(=O)CNC1=S,1.372,88.99,-0.22317,-0.03978,0.18339,0.134619,32.384,-778.198247,-778.189148,-778.188203,-778.233207,9
143996,CCN1C(O)=C[SH]=C1[NH],0.2466,86.45,-0.18226,0.01308,0.19534,0.132762,34.584,-778.145882,-778.136568,-778.135624,-778.180478,9
143997,CCN1CS(=O)(=O)C1C,3.9491,83.03,-0.24384,0.04492,0.28876,0.165074,36.96,-800.345322,-800.335197,-800.334253,-800.380911,9
143998,C=CN1C=NS(=O)(=O)C1,6.1239,79.4,-0.24601,-0.04776,0.19825,0.108794,28.685,-814.022943,-814.01529,-814.014346,-814.055874,9
143999,CCN1C=NS(=O)(=O)C1,-7.6032,77.78,-0.25247,-0.01655,0.23592,0.13239,32.425,-815.234754,-815.225732,-815.224788,-815.269892,9
144000,CCn1ncc(Cl)c1C,2.3034,87.07,-0.22757,0.01291,0.24048,0.145663,33.303,-803.624699,-803.615263,-803.614319,-803.660217,9
144001,CCn1ncc(Cl)c1N,-1.8419,83.49,-0.20944,0.02677,0.23621,0.134814,33.075,-819.671035,-819.661782,-819.660838,-819.706133,9
144002,CCn1nc(C)c(=O)s1,-3.3386,90.83,-0.22138,-0.05082,0.17056,0.131255,34.122,-778.137596,-778.12786,-778.126916,-778.173253,9
144003,C=CN1N=CCNC1=S,-3.5592,98.21,-0.21452,-0.04653,0.16799,0.123234,30.775,-757.040185,-757.031756,-757.030812,-757.074406,9
144004,C=CN1NCCNC1=S,-5.3991,95.87,-0.19972,-0.01441,0.18531,0.147793,32.513,-758.222183,-758.213427,-758.212482,-758.256591,9
144005,CCN1N=CCNC1=S,3.9715,95.34,-0.20742,-0.03961,0.16781,0.146878,32.647,-758.252024,-758.243067,-758.242123,-758.286643,9
144006,CCN1NCCNC1=S,4.1577,95.37,-0.19382,0.00937,0.20319,0.171247,34.504,-759.438532,-759.429125,-759.428181,-759.473786,9
144007,C=CN1[N][CH]CS1(=O)=O,-0.9217,78.9,-0.22736,-0.04027,0.18709,0.10754,31.256,-813.990277,-813.981767,-813.980823,-814.024125,9
144008,C=CN1NCCS1(=O)=O,-0.6431,79.28,-0.22702,0.01582,0.24284,0.132627,32.582,-815.179418,-815.170681,-815.169737,-815.213373,9
144009,CCN1[N][CH]CS1(=O)=O,-0.4608,76.88,-0.24395,-0.02803,0.21592,0.131151,33.085,-815.202042,-815.193047,-815.192103,-815.236241,9
144010,CCN1NCCS1(=O)=O,-2.2569,77.05,-0.25754,0.04667,0.30421,0.156175,34.546,-816.387601,-816.37832,-816.377375,-816.422423,9
144011,CCN1N=C(C)[SH]=C1[NH],1.4365,92.76,-0.20531,-0.00536,0.19995,0.144086,34.875,-758.262011,-758.252368,-758.251424,-758.297304,9
144012,CCn1nc(C)sc1=O,-0.8605,87.43,-0.23205,-0.01381,0.21824,0.132231,33.588,-778.170209,-778.160771,-778.159827,-778.205436,9
144013,CCN1N=C[SH]=C1[N]C,0.0229,92.52,-0.20455,-0.00925,0.1953,0.143709,34.366,-758.247643,-758.23781,-758.236865,-758.283953,9
144014,CCN1N[CH]C(Cl)=C1[NH],3.492,85.01,-0.20244,-0.01542,0.18702,0.13458,32.347,-819.634409,-819.625646,-819.624702,-819.668646,9
144015,CCn1[nH]cc(Cl)c1=O,2.7018,80.6,-0.22187,-0.02261,0.19926,0.122513,31.398,-839.54362,-839.534864,-839.53392,-839.578235,9
144016,CCN1O[CH]C(Cl)=C1[NH],-3.0373,80.52,-0.21706,-0.02326,0.1938,0.121375,31.735,-839.49137,-839.482638,-839.481694,-839.525723,9
144017,C=CN1OCCNC1=S,-5.0466,93.43,-0.20553,-0.0181,0.18743,0.134228,32.186,-778.079404,-778.070649,-778.069705,-778.113748,9
144018,CCN1OCCNC1=S,2.7876,92.97,-0.19948,0.00582,0.2053,0.15762,34.184,-779.295619,-779.286117,-779.285173,-779.331666,9
144019,C=CN1OCCS1(=O)=O,0.1204,74.71,-0.23876,0.00282,0.24158,0.118792,32.258,-835.028986,-835.020331,-835.019387,-835.062979,9
144020,CCN1OCCS1(=O)=O,2.6793,74.52,-0.25085,0.02905,0.2799,0.142588,34.042,-836.23883,-836.229671,-836.228727,-836.273732,9
144021,CCN1[SH]=CC=C1[N]C,1.1684,97.5,-0.18419,-0.02518,0.15901,0.155071,35.363,-742.185644,-742.175587,-742.174643,-742.222208,9
144022,CCN1[SH]=CC=C1[N]N,0.741,94.08,-0.17543,-0.02031,0.15512,0.144418,34.954,-758.208716,-758.19887,-758.197926,-758.244572,9
144023,CCN1[SH]=CC=C1[N]O,1.1781,89.87,-0.17406,-0.02289,0.15117,0.131557,34.48,-778.074009,-778.064416,-778.063472,-778.109252,9
144024,CCN1[SH]=CC(C)=C1[NH],-1.2159,95.33,-0.18977,-0.01581,0.17396,0.155574,35.703,-742.199145,-742.189319,-742.188375,-742.234646,9
144025,CCN1[SH]=C(C)C=C1[NH],0.719,96.07,-0.18972,-0.01726,0.17246,0.155429,35.809,-742.198297,-742.188372,-742.187428,-742.23411,9
144026,CCN1[SH]=C[C](C)C1=O,-0.142,90.42,-0.21096,-0.02321,0.18775,0.143506,34.609,-762.108759,-762.098997,-762.098053,-762.144612,9
144027,CCn1sc(C)cc1=O,-2.0307,90.78,-0.21179,-0.02523,0.18656,0.143423,34.674,-762.108388,-762.098577,-762.097633,-762.144465,9
144028,CCN1[SH]=CC(Cl)=C1[NH],-3.2573,96.18,-0.20212,-0.03226,0.16986,0.11849,33.478,-1162.504503,-1162.495171,-1162.494226,-1162.540191,9
144029,CCN1[SH]=CC(N)=C1[NH],-0.9762,91.98,-0.17778,-0.01246,0.16532,0.145101,35.432,-758.249667,-758.240214,-758.23927,-758.284337,9
144030,CCN1[SH]=C(C)N=C1[NH],-0.1292,91.75,-0.20418,-0.03128,0.1729,0.143653,34.769,-758.258134,-758.248335,-758.247391,-758.294154,9
144031,CCN1[SH]=C[C](N)C1=O,-0.4327,87.32,-0.19305,-0.01345,0.1796,0.133078,34.327,-778.158176,-778.148804,-778.14786,-778.19319,9
144032,CCn1sc(C)nc1=O,-0.9734,86.54,-0.22646,-0.04062,0.18584,0.131557,33.658,-778.17041,-778.160604,-778.15966,-778.208167,9
144033,CCN1[SH]=CC(O)=C1[NH],-0.6186,87.72,-0.18576,-0.01775,0.16801,0.132367,34.375,-778.116649,-778.107336,-778.106392,-778.151378,9
144034,CCN1[SH]=CN=C1[N]C,2.3163,93.66,-0.19663,-0.03894,0.15769,0.14377,34.189,-758.24577,-758.235984,-758.23504,-758.281738,9
144035,CCN1[SH]=C(N)C=C1[NH],1.86,92.81,-0.18733,-0.02256,0.16477,0.144694,35.698,-758.245313,-758.235714,-758.23477,-758.280175,9
144036,CCN1[SH]=C(N)[CH]C1=O,3.0515,87.97,-0.2082,-0.02261,0.18559,0.132503,34.691,-778.156664,-778.147051,-778.146107,-778.192473,9
144037,CCN1SC([NH])=NC1C,-5.6722,93.81,-0.20527,-0.02447,0.1808,0.143914,34.956,-758.262888,-758.253166,-758.252222,-758.298441,9
144038,CCn1sc(=O)cc1C,5.7143,92.44,-0.20831,-0.02069,0.18762,0.143517,35.006,-762.103353,-762.093664,-762.092719,-762.138706,9
144039,CCn1sc(=O)cc1N,-6.01,89.29,-0.20597,-0.01141,0.19456,0.132773,34.783,-778.155346,-778.145804,-778.144859,-778.190932,9
144040,CCN1[SH]=C(O)C=C1[NH],0.7123,87.61,-0.19301,-0.02365,0.16936,0.132275,34.381,-778.120586,-778.111281,-778.110337,-778.155266,9
144041,CCn1sc(=O)nc1C,-6.7046,87.62,-0.22801,-0.03032,0.19769,0.132066,33.823,-778.171544,-778.162016,-778.161072,-778.206885,9
144042,CCN1[SH]=NC=C1[N]C,0.6735,93.7,-0.19557,-0.05041,0.14516,0.143358,34.3,-758.2342,-758.224264,-758.22332,-758.270938,9
144043,CCN1[SH]=NC(C)=C1[NH],2.6014,91.69,-0.20028,-0.03551,0.16477,0.143698,34.76,-758.25231,-758.242627,-758.241682,-758.28771,9
144044,CCn1snc(C)c1=O,1.4892,86.87,-0.22159,-0.04686,0.17473,0.13161,33.684,-778.159935,-778.150336,-778.149391,-778.195662,9
144045,CCN(C(N)=S)C1CC1,5.5155,97.44,-0.1945,0.00832,0.20282,0.180213,38.041,-743.388099,-743.377884,-743.376939,-743.423669,9
144046,Cc1ccc(C(C)N)s1,1.0005,98.97,-0.20983,0.0001,0.20993,0.167896,36.821,-726.164172,-726.154264,-726.15332,-726.19947,9
144047,CCNc1ccc(C)s1,1.1554,100.23,-0.17782,0.01348,0.1913,0.167465,36.659,-726.159612,-726.14958,-726.148636,-726.195599,9
144048,Cc1csc(C(C)N)c1,-0.6922,98.22,-0.21345,0.00227,0.21572,0.167848,36.862,-726.164093,-726.15423,-726.153286,-726.199348,9
144049,CCNc1cc(C)cs1,0.9785,99.53,-0.18036,0.01728,0.19764,0.167272,36.879,-726.160184,-726.150148,-726.149203,-726.196175,9
144050,CC(N)c1cc(Cl)c[nH]1,3.8575,87.8,-0.20829,0.02996,0.23825,0.146371,34.498,-803.620643,-803.611306,-803.610362,-803.655863,9
144051,CCNc1cc(Cl)c[nH]1,-3.4873,88.07,-0.17892,0.04421,0.22313,0.146155,34.301,-803.619131,-803.609805,-803.608861,-803.654268,9
144052,CC(N)c1cc(Cl)co1,-2.2096,83.54,-0.22435,0.0051,0.22945,0.133994,32.93,-823.489585,-823.480619,-823.479674,-823.524296,9
144053,CCNc1cc(Cl)co1,3.0254,84.91,-0.1888,0.02667,0.21547,0.1337,32.811,-823.490735,-823.481652,-823.480708,-823.526255,9
144054,CC(N)c1cc(Cl)cs1,-2.7687,99.12,-0.22563,-0.0149,0.21073,0.130927,34.661,-1146.476757,-1146.467433,-1146.466489,-1146.51195,9
144055,CCNc1cc(Cl)cs1,3.2193,100.15,-0.19366,-0.00023,0.19343,0.130486,34.806,-1146.472963,-1146.46345,-1146.462506,-1146.508636,9
144056,CCN=c1cc(C)[nH]s1,-3.1232,101.6,-0.19812,-0.01454,0.18358,0.154766,36.194,-742.200918,-742.190905,-742.189961,-742.236859,9
144057,CC(N)c1ccc(N)s1,0.2076,96.27,-0.18235,0.01255,0.1949,0.156918,36.837,-742.208637,-742.198874,-742.197929,-742.24348,9
144058,CCNc1ccc(N)s1,0.006,97.81,-0.16863,0.01876,0.18739,0.156371,36.47,-742.202536,-742.192559,-742.191615,-742.238507,9
144059,Cc1cc(C(C)N)sn1,-2.5338,93.57,-0.23797,-0.01519,0.22278,0.156161,35.766,-742.22009,-742.210371,-742.209427,-742.255318,9
144060,CC(N)c1ccc(O)s1,-0.7814,90.26,-0.20219,0.00387,0.20606,0.143704,36.084,-762.082045,-762.071974,-762.07103,-762.118944,9
144061,CCNc1ccc(O)s1,1.5104,91.99,-0.176,0.00993,0.18593,0.14387,35.733,-762.077923,-762.068209,-762.067265,-762.113122,9
144062,Cc1cc(C(C)N)ns1,-1.0018,93.26,-0.22748,-0.02472,0.20276,0.156024,35.829,-742.218167,-742.208235,-742.207291,-742.254445,9
144063,CCNc1cc(C)sn1,-0.5356,95.98,-0.19264,-0.00317,0.18947,0.155098,34.26,-742.22502,-742.215316,-742.214371,-742.261214,9
144064,CC(N)c1cc(N)cs1,-0.3142,94.29,-0.19294,0.00276,0.1957,0.156772,36.94,-742.208367,-742.198531,-742.197587,-742.243717,9
144065,CCNc1cc(N)cs1,0.2374,95.96,-0.16969,0.02436,0.19405,0.156569,36.768,-742.206657,-742.196837,-742.195893,-742.242112,9
144066,CC(N)c1cc(N)ns1,-1.9982,90.28,-0.2057,-0.008,0.1977,0.145813,35.398,-758.272656,-758.263333,-758.262389,-758.307016,9
144067,CCNc1cc(N)ns1,-3.0872,91.44,-0.19456,0.01253,0.20709,0.145567,35.371,-758.272232,-758.262751,-758.261807,-758.307143,9
144068,CCNc1cc(N)sn1,0.9804,92.51,-0.18304,0.01919,0.20223,0.143363,33.216,-758.271575,-758.262378,-758.261434,-758.306711,9
144069,CC(N)C1=CC([NH])=[SH]N1,3.7735,93.42,-0.2028,-0.0186,0.1842,0.144971,35.45,-758.241278,-758.231842,-758.230898,-758.276067,9
144070,CC(N)c1cc(O)cs1,0.0177,89.61,-0.20902,-0.00265,0.20637,0.144326,35.771,-762.085868,-762.076323,-762.075379,-762.120954,9
144071,CCNc1cc(O)cs1,1.5056,92.61,-0.17169,0.02819,0.19988,0.14296,34.533,-762.085591,-762.076148,-762.075204,-762.120718,9
144072,CC(N)c1cc(=O)[nH]s1,-5.1183,87.51,-0.20888,-0.02267,0.18621,0.133029,34.437,-778.153112,-778.143823,-778.142879,-778.187666,9
144073,CCNC1=[SH]NC(=O)[CH]1,5.9288,89.86,-0.20451,-0.01573,0.18878,0.131215,31.241,-778.152446,-778.143804,-778.14286,-778.186926,9
144074,CC(N)c1cc(O)sn1,-1.3142,85.56,-0.22788,-0.01534,0.21254,0.132763,34.617,-778.13941,-778.129991,-778.129047,-778.174552,9
144075,CCNc1cc(O)sn1,0.908,88.24,-0.19393,0.00021,0.19414,0.132068,32.834,-778.145781,-778.136794,-778.13585,-778.180495,9
144076,CC(N)c1cc(=O)s[nH]1,-6.5168,87.71,-0.2103,-0.02184,0.18846,0.133146,34.49,-778.152422,-778.143156,-778.142212,-778.18715,9
144077,CCNc1cc(=O)s[nH]1,7.2242,90.91,-0.21574,-0.01249,0.20325,0.132811,34.473,-778.15344,-778.143923,-778.142979,-778.18906,9
144078,CCNC1CCS1(=O)=O,2.7418,83.79,-0.23545,0.04928,0.28473,0.166295,36.293,-800.35131,-800.341326,-800.340382,-800.387594,9
144079,Cc1sccc1C(C)N,1.1829,96.04,-0.21923,-0.00518,0.21405,0.16778,37.036,-726.156547,-726.146566,-726.145622,-726.191784,9
144080,CCNc1ccsc1C,1.8969,99.19,-0.18121,0.00608,0.18729,0.167333,36.631,-726.160338,-726.150154,-726.149209,-726.19684,9
144081,CC(N)c1ccsc1N,-2.0641,94.17,-0.17992,0.01347,0.19339,0.157645,36.154,-742.211433,-742.202167,-742.201223,-742.245349,9
144082,CCNc1ccsc1N,0.6974,95.02,-0.18107,0.00268,0.18375,0.157109,35.935,-742.205698,-742.196021,-742.195076,-742.241023,9
144083,CC(N)c1ccsc1O,-0.3866,89.46,-0.21021,-0.00106,0.20915,0.143845,36.089,-762.081199,-762.071344,-762.070399,-762.116667,9
144084,CCNc1ccsc1O,-0.8714,91.13,-0.16194,0.01251,0.17445,0.14232,32.83,-762.074511,-762.06531,-762.064366,-762.111365,9
144085,CC[N]C1=CC=[SH]N1C,-1.9713,99.23,-0.18432,-0.02455,0.15977,0.154773,33.445,-742.185273,-742.175879,-742.174935,-742.221116,9
144086,CCN=c1ccsn1N,-0.49,96.05,-0.19357,-0.03002,0.16355,0.144246,34.865,-758.207608,-758.197914,-758.19697,-758.243314,9
144087,CCN=c1ccsn1O,0.0703,93.0,-0.20345,-0.04101,0.16244,0.130956,33.846,-778.063217,-778.05393,-778.052986,-778.098797,9
144088,CC(N)C1CN1C(N)=S,-4.585,95.53,-0.20469,-0.01565,0.18904,0.168308,38.12,-759.430584,-759.420168,-759.419224,-759.466924,9
144089,Cc1ncc(C(C)N)s1,-1.235,93.82,-0.23202,-0.01778,0.21424,0.15599,35.971,-742.220838,-742.210847,-742.209902,-742.256744,9
144090,CCNc1cnc(C)s1,-2.1884,96.17,-0.19269,-0.00288,0.18981,0.155856,35.612,-742.218262,-742.208358,-742.207413,-742.254326,9
144091,CC(N)c1cnc(N)s1,0.8261,91.53,-0.20026,0.00322,0.20348,0.145815,35.586,-758.274566,-758.26512,-758.264175,-758.309109,9
144092,CCNc1cnc(N)s1,-0.7235,92.7,-0.17726,0.0066,0.18386,0.145482,35.353,-758.267103,-758.257567,-758.256623,-758.302029,9
144093,CC(N)c1c[nH]c(=O)s1,-4.3877,86.73,-0.2093,0.00583,0.21513,0.133661,34.24,-778.169735,-778.160569,-778.159625,-778.204183,9
144094,CCNC1=[SH]C(=O)N[CH]1,3.6924,87.37,-0.19198,0.01369,0.20567,0.133118,34.121,-778.163452,-778.154127,-778.153182,-778.198653,9
144095,C=CN=C1CNC(=S)N1,-2.9587,108.99,-0.2202,-0.04782,0.17238,0.122959,31.719,-757.086106,-757.077268,-757.076324,-757.12076,9
144096,CC(N)C1CNC(=S)N1,5.4672,93.15,-0.19971,0.00651,0.20622,0.170847,36.097,-759.471929,-759.462218,-759.461274,-759.507016,9
144097,CCN=C1CNC(=S)N1,3.6754,99.86,-0.21517,-0.02683,0.18834,0.146062,33.737,-758.291503,-758.28197,-758.281026,-758.32802,9
144098,CC(N)c1c[nH]cc1Cl,-1.7506,85.55,-0.21337,0.03314,0.24651,0.146739,34.425,-803.619557,-803.610369,-803.609425,-803.653833,9
144099,CCNc1c[nH]cc1Cl,1.1005,86.85,-0.17869,0.03976,0.21845,0.146296,34.364,-803.617806,-803.608483,-803.607538,-803.652816,9
144100,CC(N)C1=CNC([NH])=[SH]1,-2.4384,92.23,-0.19229,0.00919,0.20148,0.145117,35.811,-758.261126,-758.251454,-758.25051,-758.29628,9
144101,CCNC1=CNC([NH])=[SH]1,3.2093,93.01,-0.17794,0.0115,0.18944,0.1448,35.505,-758.255823,-758.246143,-758.245199,-758.291587,9
144102,CC(N)c1c[nH]c(=O)s1,4.0952,86.28,-0.20848,0.00843,0.21691,0.133734,34.206,-778.17001,-778.160853,-778.159909,-778.204347,9
144103,CCNC1=[SH]C(=O)N[CH]1,4.8488,87.41,-0.18745,0.00646,0.19391,0.13324,34.305,-778.163712,-778.154388,-778.153444,-778.19853,9
144104,CC(N)C1=CN[SH]=C1[NH],-1.186,91.65,-0.20813,-0.02409,0.18404,0.14558,35.088,-758.240738,-758.231525,-758.230581,-758.274807,9
144105,CCNC1=CN[SH]=C1[NH],-0.466,92.86,-0.18957,-0.01916,0.17041,0.14524,34.597,-758.233389,-758.224099,-758.223155,-758.268309,9
144106,CC(N)c1c[nH]sc1=O,1.3839,87.19,-0.21945,-0.02926,0.19019,0.132847,34.7,-778.142198,-778.132761,-778.131817,-778.177176,9
144107,CCNc1c[nH]sc1=O,0.0481,88.08,-0.19886,-0.03057,0.16829,0.133091,33.78,-778.137808,-778.128627,-778.127682,-778.172648,9
144108,CC(N)C1CNS1(=O)=O,-4.1349,78.15,-0.24938,0.04761,0.29699,0.155144,36.388,-816.403048,-816.393119,-816.392175,-816.438459,9
144109,CCNC1CNS1(=O)=O,-2.5967,79.89,-0.23197,0.04152,0.27349,0.155428,35.629,-816.400751,-816.390892,-816.389948,-816.436715,9
144110,Cc1sncc1C(C)N,3.0313,91.98,-0.24104,-0.02139,0.21965,0.156483,35.527,-742.214277,-742.204652,-742.203708,-742.249215,9
144111,CCNc1cnsc1C,2.6151,93.75,-0.19632,-0.01526,0.18106,0.156091,35.319,-742.211547,-742.201722,-742.200778,-742.247569,9
144112,CC(N)c1cnsc1O,-1.3298,84.94,-0.23279,-0.01514,0.21765,0.132734,34.603,-778.134395,-778.124854,-778.12391,-778.170017,9
144113,CCNc1cnsc1O,2.1692,85.45,-0.19415,-0.01262,0.18153,0.132629,34.18,-778.129523,-778.119959,-778.119015,-778.165313,9
144114,CCN=c1cnsn1C,-0.5931,95.28,-0.19612,-0.05032,0.1458,0.143034,32.395,-758.233949,-758.224713,-758.223769,-758.269828,9
144115,CC(N)c1cocc1Cl,2.0993,81.33,-0.2279,0.00918,0.23708,0.134225,32.875,-823.48569,-823.476794,-823.47585,-823.520067,9
144116,CCNc1cocc1Cl,1.8032,83.28,-0.18568,0.01849,0.20417,0.132709,29.678,-823.478026,-823.470005,-823.46906,-823.511449,9
144117,CC(N)C1COS1(=O)=O,5.8217,74.21,-0.25883,0.02813,0.28696,0.143096,35.069,-836.290598,-836.28097,-836.280025,-836.325549,9
144118,CCNC1COS1(=O)=O,3.944,76.48,-0.2511,0.02125,0.27235,0.143108,34.358,-836.29167,-836.281992,-836.281048,-836.327446,9
144119,CC(N)c1cscc1Cl,0.3952,96.86,-0.23669,-0.01884,0.21785,0.130847,34.793,-1146.471884,-1146.462518,-1146.461574,-1146.506712,9
144120,CCNc1cscc1Cl,-1.9835,99.68,-0.19078,-0.00496,0.18582,0.129667,33.266,-1146.476583,-1146.467371,-1146.466427,-1146.512036,9
144121,Cc1cscc1C(C)N,1.6474,96.62,-0.22275,0.00146,0.22421,0.168037,36.79,-726.162719,-726.153024,-726.15208,-726.197333,9
144122,CCNc1cscc1C,-1.5957,97.89,-0.18517,0.00952,0.19469,0.167748,36.643,-726.162077,-726.152281,-726.151337,-726.197173,9
144123,CC(N)c1cscc1N,1.2875,93.24,-0.20477,0.00197,0.20674,0.157299,36.51,-742.20659,-742.19708,-742.196136,-742.240744,9
144124,CCNc1cscc1N,1.128,94.58,-0.1839,0.01494,0.19884,0.157491,35.926,-742.209426,-742.199981,-742.199036,-742.244003,9
144125,CC(N)c1cscc1O,0.4545,89.03,-0.21501,-0.00116,0.21385,0.144745,35.61,-762.087213,-762.077878,-762.076934,-762.12128,9
144126,CCNc1cscc1O,-1.5398,92.21,-0.1729,0.01386,0.18676,0.143161,34.436,-762.080758,-762.071331,-762.070387,-762.11625,9
144127,Cc1cc(C(C)N)cs1,1.1814,97.94,-0.21713,-3e-05,0.2171,0.167809,36.892,-726.163378,-726.153472,-726.152528,-726.198793,9
144128,CCNc1csc(C)c1,2.0932,100.41,-0.1726,0.00913,0.18173,0.166373,35.615,-726.16064,-726.150737,-726.149793,-726.196594,9
144129,Cc1nc(C(C)N)cs1,0.6244,93.78,-0.23065,-0.01532,0.21533,0.155827,36.067,-742.221645,-742.211732,-742.210788,-742.257472,9
144130,CCNc1csc(C)n1,0.8968,94.93,-0.18742,-0.00809,0.17933,0.155902,35.704,-742.227025,-742.217105,-742.21616,-742.263435,9
144131,CC(N)c1csc(N)c1,-0.1657,94.55,-0.19141,0.00956,0.20097,0.156457,37.184,-742.206027,-742.196056,-742.195111,-742.241349,9
144132,CCNc1csc(N)c1,-1.2817,95.64,-0.17139,0.01899,0.19038,0.156642,36.671,-742.205185,-742.195346,-742.194402,-742.240758,9
144133,CC(N)c1csc(N)n1,-0.1269,90.66,-0.20532,0.00227,0.20759,0.145326,35.913,-758.273242,-758.263717,-758.262773,-758.307899,9
144134,CCNc1csc(N)n1,-0.132,93.26,-0.17544,0.01029,0.18573,0.145265,35.542,-758.277464,-758.267837,-758.266893,-758.312695,9
144135,CC(N)C1=C[SH]=C([NH])N1,4.2908,91.75,-0.1866,0.01357,0.20017,0.145656,35.367,-758.26713,-758.257837,-758.256893,-758.301533,9
144136,CCNC1=C[SH]=C([NH])N1,3.6811,92.04,-0.18042,0.01648,0.1969,0.145253,35.137,-758.26188,-758.25239,-758.251445,-758.297332,9
144137,CC(N)c1csc(O)c1,0.0102,89.84,-0.20562,0.00465,0.21027,0.143757,36.21,-762.081947,-762.072014,-762.07107,-762.117539,9
144138,CCNc1csc(O)c1,-1.3352,92.38,-0.17009,0.01492,0.18501,0.142701,34.751,-762.081479,-762.071797,-762.070853,-762.117019,9
144139,CC(N)[C]1C=[SH]C(=O)N1,5.9335,86.26,-0.20782,0.00561,0.21343,0.133874,33.98,-778.174468,-778.165444,-778.164499,-778.208673,9
144140,CCNc1csc(=O)[nH]1,5.5997,86.57,-0.19081,0.01797,0.20878,0.133443,34.024,-778.168743,-778.159568,-778.158624,-778.203289,9
144141,CC(N)[C]1C=[SH]C(=O)N1,-5.5499,86.07,-0.20798,0.0097,0.21768,0.133526,34.321,-778.170537,-778.161366,-778.160422,-778.204967,9
144142,CCNc1csc(=O)[nH]1,-6.2666,87.35,-0.18192,0.02122,0.20314,0.132124,33.086,-778.168736,-778.1595,-778.158556,-778.203941,9
144143,Cc1nscc1C(C)N,-3.4019,92.32,-0.2388,-0.01791,0.22089,0.156265,35.699,-742.217356,-742.207819,-742.206875,-742.251927,9
144144,CCNc1csnc1C,-3.0405,93.24,-0.21039,-0.01757,0.19282,0.156251,35.068,-742.212177,-742.202658,-742.201713,-742.247378,9
144145,CC(N)c1csnc1N,2.7342,89.0,-0.21937,-0.015,0.20437,0.145782,35.278,-758.26749,-758.258197,-758.257253,-758.301534,9
144146,CCNc1csnc1N,-3.2049,90.46,-0.19252,-0.00307,0.18945,0.146047,34.606,-758.269444,-758.260261,-758.259317,-758.303864,9
144147,CC(N)[C]1C=[SH]NC1=O,0.034,86.34,-0.21646,-0.02776,0.1887,0.132703,34.554,-778.146947,-778.137478,-778.136534,-778.182112,9
144148,CCNc1cs[nH]c1=O,-0.8981,87.75,-0.1878,-0.01596,0.17184,0.132843,34.187,-778.153088,-778.143645,-778.1427,-778.188352,9
144149,CCNC1CS(=O)(=O)C1,5.3883,83.01,-0.24364,0.04032,0.28396,0.166378,36.085,-800.347458,-800.337708,-800.336764,-800.383179,9
144150,CC(N)C1CS(=O)(=O)N1,-5.1119,77.43,-0.24949,0.04421,0.2937,0.155334,36.157,-816.405692,-816.396182,-816.395238,-816.440091,9
144151,CC(N)C1CS(=O)(=O)O1,5.6795,74.31,-0.25459,0.03266,0.28725,0.142725,35.15,-836.291203,-836.281615,-836.280671,-836.326553,9
144152,Cc1cnc(C(C)N)s1,-0.4603,94.9,-0.2244,-0.01247,0.21193,0.156378,35.808,-742.224979,-742.215221,-742.214277,-742.26004,9
144153,CCNc1ncc(C)s1,0.5599,96.82,-0.19228,0.00685,0.19913,0.156282,35.703,-742.227865,-742.217983,-742.217039,-742.263367,9
144154,Cc1csc(C(C)N)n1,0.1749,93.29,-0.23146,-0.0159,0.21556,0.156148,35.896,-742.224437,-742.214616,-742.213671,-742.260046,9
144155,CCNc1nc(C)cs1,-1.1634,95.56,-0.19346,0.00964,0.2031,0.15601,35.896,-742.230459,-742.220599,-742.219655,-742.266014,9
144156,CC[N]C1=NC(C)NS1,3.5153,96.8,-0.20997,-0.02164,0.18833,0.142779,35.588,-758.265931,-758.255765,-758.254821,-758.302514,9
144157,CC(N)c1ncc(N)s1,-0.2544,92.39,-0.19593,-0.00154,0.19439,0.145359,35.811,-758.268546,-758.258925,-758.257981,-758.303265,9
144158,CCNc1ncc(N)s1,0.0479,94.05,-0.17992,0.01364,0.19356,0.14509,35.542,-758.269064,-758.259233,-758.258289,-758.304507,9
144159,Cc1nsc(C(C)N)n1,-1.8641,88.39,-0.2457,-0.034,0.2117,0.144538,34.742,-758.281722,-758.272055,-758.271111,-758.317303,9
144160,CCNc1nc(C)ns1,3.2376,91.14,-0.21813,-0.00254,0.21559,0.144459,34.603,-758.291228,-758.281538,-758.280593,-758.326906,9
144161,CC(N)c1ncc(O)s1,1.0708,87.42,-0.21057,-0.00773,0.20284,0.132629,34.864,-778.143722,-778.134141,-778.133197,-778.178654,9
144162,CCNc1ncc(O)s1,0.7025,88.51,-0.19238,0.00104,0.19342,0.132561,34.623,-778.144627,-778.135068,-778.134124,-778.179706,9
144163,CC[N]C1=NC(C)=[SH]N1,1.8523,95.77,-0.21015,-0.03456,0.17559,0.143325,34.929,-758.256331,-758.246548,-758.245603,-758.292084,9
144164,CC[N]C1=NCN(C)S1,-4.5832,97.94,-0.20162,-0.02149,0.18013,0.143624,32.441,-758.250099,-758.241002,-758.240058,-758.284798,9
144165,CC(N)c1nc(N)cs1,0.0399,90.15,-0.19779,-0.0116,0.18619,0.145194,35.896,-758.271811,-758.262138,-758.261194,-758.307793,9
144166,CCNc1nc(N)cs1,-0.811,91.93,-0.17529,0.01503,0.19032,0.145404,35.697,-758.279852,-758.270222,-758.269278,-758.314962,9
144167,CC(N)c1nc(O)cs1,1.8346,85.35,-0.21465,-0.01982,0.19483,0.132857,32.54,-778.151721,-778.143282,-778.142337,-778.184769,9
144168,CCNc1nc(O)cs1,-2.8172,87.17,-0.18593,0.00961,0.19554,0.133012,34.304,-778.159494,-778.150215,-778.149271,-778.194315,9
144169,Cc1scnc1C(C)N,0.5155,92.88,-0.22762,-0.01858,0.20904,0.156355,35.706,-742.219561,-742.209864,-742.20892,-742.254719,9
144170,CCNc1ncsc1C,0.4048,94.61,-0.18703,-0.01166,0.17537,0.156067,35.422,-742.22131,-742.211393,-742.210449,-742.257649,9
144171,CC(N)c1ncsc1N,1.2801,90.78,-0.19416,-0.00535,0.18881,0.145832,35.111,-758.268782,-758.259591,-758.258647,-758.303088,9
144172,CCNc1ncsc1N,-0.2216,91.94,-0.18953,-0.01344,0.17609,0.145438,34.998,-758.263571,-758.253963,-758.253018,-758.29881,9
144173,CC(N)c1ncsc1O,2.8039,86.06,-0.20466,-0.0051,0.19956,0.133845,32.953,-778.15273,-778.144072,-778.143128,-778.186444,9
144174,CCNc1ncsc1O,-0.1923,87.59,-0.16877,-0.00592,0.16285,0.130991,31.535,-778.134536,-778.125676,-778.124732,-778.169739,9
144175,CC[N]C1=NC=[SH]N1C,2.4453,95.74,-0.19857,-0.04094,0.15763,0.143711,34.17,-758.245382,-758.235502,-758.234558,-758.281896,9
144176,CC(N)c1[nH]ccc1Cl,0.5101,86.02,-0.20803,0.03285,0.24088,0.146745,34.294,-803.621321,-803.612109,-803.611165,-803.655897,9
144177,CCNc1[nH]ccc1Cl,-2.0007,87.74,-0.16358,0.05093,0.21451,0.144838,31.445,-803.613499,-803.604941,-803.603997,-803.64765,9
144178,CC[N]C1=[SH]C(C)=CN1,1.1039,98.75,-0.18454,0.01674,0.20128,0.155262,36.325,-742.210787,-742.200662,-742.199718,-742.246661,9
144179,CC[N]C1=[SH]C=C(C)N1,-2.8576,98.83,-0.18562,0.02113,0.20675,0.155165,36.359,-742.220244,-742.210191,-742.209247,-742.256188,9
144180,CC[N]C1=[SH]C(N)=CN1,2.3631,95.81,-0.17636,0.01672,0.19308,0.144024,36.282,-758.253782,-758.243766,-758.242822,-758.28927,9
144181,CCN=C1NCC(O)=[SH]1,1.7496,90.71,-0.1812,0.01488,0.19608,0.130774,33.678,-778.128561,-778.11919,-778.118245,-778.163538,9
144182,CC[N]C1=[SH]C=C(N)N1,-3.9399,94.27,-0.16781,0.02414,0.19195,0.142769,35.746,-758.263056,-758.252974,-758.25203,-758.299346,9
144183,CC[N]C1=[SH]C=C(O)N1,-2.9014,89.6,-0.18154,0.01656,0.1981,0.131982,35.128,-778.142836,-778.133168,-778.132223,-778.178694,9
144184,CC(N)c1[nH]ncc1Cl,3.8706,81.95,-0.23204,0.01026,0.2423,0.135385,32.884,-819.661384,-819.652348,-819.651404,-819.696349,9
144185,CCNc1[nH]ncc1Cl,4.4571,84.08,-0.19173,0.03913,0.23086,0.134086,31.562,-819.663142,-819.65418,-819.653236,-819.698322,9
144186,CC[N]C1=[SH]C(C)=NN1,1.2512,95.36,-0.20731,-0.00748,0.19983,0.143146,35.428,-758.253358,-758.243212,-758.242268,-758.289677,9
144187,Cc1nnc(C(C)N)s1,1.3191,90.31,-0.2484,-0.02583,0.22257,0.144136,35.027,-758.259427,-758.249759,-758.248815,-758.294585,9
144188,CCNc1nnc(C)s1,0.8643,92.8,-0.21514,-0.00909,0.20605,0.144081,34.927,-758.262314,-758.252566,-758.251622,-758.297709,9
144189,CCNc1n[nH]cc1Cl,0.2416,83.85,-0.18989,0.02563,0.21552,0.13397,31.721,-819.666538,-819.657557,-819.656612,-819.701848,9
144190,Cc1snnc1C(C)N,-0.9979,89.2,-0.2398,-0.05019,0.18961,0.14384,35.096,-758.245398,-758.235595,-758.234651,-758.28135,9
144191,CCNc1nnsc1C,-1.633,91.57,-0.2073,-0.04144,0.16586,0.143575,34.755,-758.246164,-758.236298,-758.235354,-758.282092,9
144192,CC(N)c1nocc1Cl,0.9739,77.36,-0.24754,-0.02105,0.22649,0.122121,31.999,-839.510701,-839.501886,-839.500942,-839.544954,9
144193,CCNc1nocc1Cl,-1.976,79.45,-0.21702,-0.00579,0.21123,0.121427,30.142,-839.511605,-839.503189,-839.502245,-839.546054,9
144194,CC(N)c1nscc1Cl,0.2782,92.85,-0.23515,-0.0408,0.19435,0.119086,33.583,-1162.526519,-1162.517283,-1162.516339,-1162.561842,9
144195,CCNc1nscc1Cl,-1.5803,95.9,-0.20417,-0.02318,0.18099,0.118665,31.663,-1162.527604,-1162.518887,-1162.517943,-1162.562326,9
144196,Cc1csnc1C(C)N,-0.8204,92.44,-0.23754,-0.0188,0.21874,0.156264,35.72,-742.217853,-742.208245,-742.207301,-742.252612,9
144197,CCNc1nscc1C,-1.4802,93.56,-0.20893,-0.01311,0.19582,0.156699,34.839,-742.218492,-742.209024,-742.20808,-742.253783,9
144198,CC(N)c1nscc1N,-0.0706,89.44,-0.21013,-0.01847,0.19166,0.145387,35.568,-758.262906,-758.253446,-758.252502,-758.297412,9
144199,CCNc1nscc1N,1.4219,91.63,-0.20011,-0.00919,0.19092,0.146054,34.451,-758.266776,-758.257535,-758.256591,-758.301401,9
144200,CC(N)c1nscc1O,0.9559,85.33,-0.22258,-0.02325,0.19933,0.132794,34.565,-778.13994,-778.130649,-778.129705,-778.174493,9
144201,CCNc1nscc1O,-0.3775,87.88,-0.18881,0.00069,0.1895,0.131923,32.984,-778.147669,-778.138568,-778.137624,-778.182664,9
144202,Cc1nc(C(C)N)ns1,-0.8265,88.82,-0.23473,-0.03566,0.19907,0.144352,34.847,-758.281742,-758.271954,-758.271009,-758.317808,9
144203,CCNc1nsc(C)n1,-0.5508,90.71,-0.20706,-0.02307,0.18399,0.144615,34.334,-758.290281,-758.28055,-758.279606,-758.326599,9
144204,Cc1nsnc1C(C)N,-2.7251,88.04,-0.24766,-0.04051,0.20715,0.144553,34.651,-758.274166,-758.26472,-758.263776,-758.308866,9
144205,CCNc1nsnc1C,-2.4372,89.84,-0.20937,-0.02894,0.18043,0.144515,34.427,-758.279974,-758.270451,-758.269507,-758.315094,9
144206,CC(N)c1occc1Cl,1.2991,82.38,-0.22423,0.00668,0.23091,0.133959,32.982,-823.490283,-823.481227,-823.480283,-823.52514,9
144207,CCNc1occc1Cl,1.1023,83.1,-0.19003,0.02334,0.21337,0.134001,32.524,-823.488381,-823.479406,-823.478462,-823.523618,9
144208,CC(N)c1oncc1Cl,2.1778,77.95,-0.25297,-0.02067,0.2323,0.122078,31.924,-839.511783,-839.502881,-839.501937,-839.546643,9
144209,CCN=c1o[nH]cc1Cl,2.0794,85.24,-0.21766,-0.02946,0.1882,0.121169,31.643,-839.491152,-839.48227,-839.481326,-839.526317,9
144210,CC(N)c1sccc1Cl,1.3373,97.2,-0.22516,-0.01156,0.2136,0.130772,34.82,-1146.474301,-1146.464831,-1146.463887,-1146.509521,9
144211,CCNc1sccc1Cl,-1.6584,100.07,-0.18982,0.00234,0.19216,0.130287,34.692,-1146.47444,-1146.464781,-1146.463837,-1146.510461,9
144212,Cc1ccsc1C(C)N,-0.8292,96.69,-0.21573,-0.00334,0.21239,0.16773,36.918,-726.16106,-726.151146,-726.150202,-726.196285,9
144213,CCNc1sccc1C,-1.1153,98.41,-0.17756,0.01362,0.19118,0.167223,36.833,-726.158532,-726.148442,-726.147497,-726.19471,9
144214,CC(N)c1sccc1N,0.51,92.71,-0.1978,6e-05,0.19786,0.15699,36.727,-742.205385,-742.195612,-742.194668,-742.240073,9
144215,CCNc1sccc1N,-0.8642,95.37,-0.18922,0.00325,0.19247,0.156933,35.921,-742.206772,-742.197091,-742.196146,-742.24226,9
144216,CC(N)c1sccc1O,1.3988,88.55,-0.2105,-0.0041,0.2064,0.144111,35.875,-762.082884,-762.073085,-762.072141,-762.118757,9
144217,CCNc1sccc1O,1.5366,90.65,-0.20466,-0.00341,0.20125,0.144922,34.355,-762.086899,-762.077627,-762.076683,-762.121877,9
144218,CCN=C1[SH]=CCN1C,2.2456,97.15,-0.18584,0.01713,0.20297,0.155415,35.494,-742.209392,-742.199373,-742.198429,-742.245809,9
144219,CCN=C1[SH]=CCN1N,0.9793,93.61,-0.1909,0.01475,0.20565,0.144503,35.056,-758.231277,-758.221502,-758.220558,-758.267063,9
144220,CC[N]C1=[SH]C=CN1O,0.8822,90.58,-0.18776,0.00412,0.19188,0.131184,34.406,-778.084725,-778.07512,-778.074176,-778.120931,9
144221,Cc1ncsc1C(C)N,-2.3641,92.48,-0.22778,-0.0182,0.20958,0.156187,35.786,-742.218453,-742.208695,-742.20775,-742.253752,9
144222,CCNc1scnc1C,-3.4198,96.14,-0.18112,0.00416,0.18528,0.154432,34.578,-742.216636,-742.206753,-742.205809,-742.253199,9
144223,CC(N)c1scnc1N,-2.4713,89.68,-0.19103,-0.01209,0.17894,0.146335,34.807,-758.273821,-758.264736,-758.263792,-758.307807,9
144224,CCNc1scnc1N,1.6031,90.67,-0.19242,-0.01411,0.17831,0.145647,34.778,-758.266159,-758.256781,-758.255837,-758.30128,9
144225,CC(N)c1scnc1O,-0.6606,85.02,-0.21622,-0.02363,0.19259,0.133139,34.277,-778.148842,-778.139539,-778.138595,-778.183789,9
144226,CCNc1scnc1O,1.9784,89.04,-0.16915,-0.00164,0.16751,0.131317,33.339,-778.143874,-778.134466,-778.133522,-778.179396,9
144227,CCN=c1scnn1C,-0.5622,93.73,-0.2052,-0.00905,0.19615,0.143541,34.414,-758.247606,-758.237695,-758.236751,-758.284325,9
144228,CC(N)c1sncc1Cl,2.5297,92.84,-0.24518,-0.03159,0.21359,0.119333,33.534,-1162.525943,-1162.516693,-1162.515749,-1162.561061,9
144229,Cc1cnsc1C(C)N,-2.9168,91.92,-0.23963,-0.02365,0.21598,0.156229,35.667,-742.214139,-742.204386,-742.203442,-742.249365,9
144230,CC(N)c1sncc1N,-3.3234,89.3,-0.19915,-0.01651,0.18264,0.146232,34.818,-758.264853,-758.255734,-758.25479,-758.298868,9
144231,CC(N)c1sncc1O,-4.8778,84.87,-0.21336,-0.02103,0.19233,0.134227,32.875,-778.14709,-778.138448,-778.137504,-778.180752,9
144232,CCN=c1sncn1C,0.4678,92.16,-0.20946,-0.00072,0.20874,0.144199,34.109,-758.266519,-758.256768,-758.255823,-758.30282,9
144233,CC[N]C1=[SH]NC=C1Cl,-2.2641,99.79,-0.19759,-0.02723,0.17036,0.117123,32.641,-1162.502497,-1162.493199,-1162.492255,-1162.538489,9
144234,CCN=c1s[nH]cc1C,-2.3304,99.28,-0.19861,-0.01424,0.18437,0.155071,35.976,-742.198532,-742.188579,-742.187635,-742.234413,9
144235,CCN=c1s[nH]cc1N,1.7203,96.16,-0.18612,-0.01413,0.17199,0.144482,35.459,-758.244614,-758.234958,-758.234014,-758.280121,9
144236,CC[N]C1=[SH]NC=C1O,4.2157,92.27,-0.1768,-0.01205,0.16475,0.1305,33.797,-778.108863,-778.099405,-778.098461,-778.144238,9
144237,Cc1nnsc1C(C)N,4.88,88.0,-0.24947,-0.04627,0.2032,0.144005,35.102,-758.241205,-758.231578,-758.230634,-758.276354,9
144238,CCNc1snnc1C,-5.3003,91.92,-0.21955,-0.03348,0.18607,0.14383,34.707,-758.242324,-758.232574,-758.23163,-758.278287,9
144239,CC(N)Cc1cccs1,1.9624,96.59,-0.21423,0.00305,0.21728,0.168637,35.714,-726.158155,-726.148666,-726.147722,-726.193665,9
144240,CCN(C)c1cccs1,-1.9154,98.52,-0.17559,0.01712,0.19271,0.167582,35.939,-726.147831,-726.138095,-726.13715,-726.183197,9
144241,CCNCc1cccs1,-0.5007,98.23,-0.219,-0.00402,0.21498,0.168547,34.804,-726.152621,-726.143094,-726.14215,-726.188436,9
144242,CC(N)Cc1ccns1,4.0302,92.97,-0.24042,-0.01333,0.22709,0.157172,34.465,-742.213567,-742.204382,-742.203438,-742.248133,9
144243,CCN(C)c1ccns1,4.019,94.16,-0.19975,-0.00079,0.19896,0.156247,34.597,-742.205083,-742.195523,-742.194579,-742.24032,9
144244,CCNCc1ccns1,2.3189,92.08,-0.23697,-0.02247,0.2145,0.157246,33.502,-742.203988,-742.194766,-742.193822,-742.239494,9
144245,CC(N)Cc1ccsc1,2.4306,96.78,-0.21953,0.00328,0.22281,0.168573,35.741,-726.158554,-726.149103,-726.148159,-726.193797,9
144246,CCN(C)c1ccsc1,-1.8786,97.67,-0.17971,0.0038,0.18351,0.167889,35.724,-726.147603,-726.138,-726.137056,-726.182698,9
144247,CCNCc1ccsc1,-0.067,96.61,-0.21485,-0.00954,0.20531,0.168705,34.868,-726.149469,-726.140007,-726.139062,-726.185296,9
144248,CC(N)Cc1ccsn1,-1.0288,91.18,-0.22256,-0.03232,0.19024,0.157221,34.338,-742.212635,-742.2035,-742.202556,-742.247812,9
144249,CCN(C)c1ccsn1,-1.951,94.17,-0.19505,-0.01126,0.18379,0.156324,34.495,-742.210136,-742.20064,-742.199696,-742.245459,9
144250,CCNCc1ccsn1,-0.5296,93.58,-0.22283,-0.02819,0.19464,0.156626,33.764,-742.202564,-742.193154,-742.19221,-742.238741,9
144251,CC(N)Cc1cncs1,-1.7767,91.43,-0.23657,-0.02189,0.21468,0.157005,34.631,-742.213216,-742.203797,-742.202853,-742.249024,9
144252,CCN(C)c1cncs1,2.8428,94.53,-0.1891,-0.00115,0.18795,0.156143,34.745,-742.202951,-742.193379,-742.192434,-742.238245,9
144253,CCNCc1cncs1,2.2023,92.18,-0.23183,-0.02074,0.21109,0.157333,33.525,-742.206914,-742.197654,-742.19671,-742.242606,9
144254,CC(N)Cc1cnns1,5.6086,88.37,-0.24689,-0.04321,0.20368,0.144728,33.915,-758.239755,-758.23048,-758.229536,-758.275233,9
144255,CCN(C)c1cnns1,-5.862,91.7,-0.21429,-0.02736,0.18693,0.143776,34.181,-758.234026,-758.224449,-758.223505,-758.269343,9
144256,CCNCc1cnns1,-4.4135,89.86,-0.24209,-0.04951,0.19258,0.144652,32.982,-758.232671,-758.223356,-758.222412,-758.268469,9
144257,CC(N)Cc1cnsc1,-2.5159,91.24,-0.23997,-0.02905,0.21092,0.156815,34.552,-742.209595,-742.200218,-742.199274,-742.245326,9
144258,CCN(C)c1cnsc1,3.428,93.31,-0.19523,-0.01771,0.17752,0.156318,34.414,-742.199494,-742.190115,-742.18917,-742.234627,9
144259,CCNCc1cnsc1,2.2526,93.36,-0.22905,-0.02601,0.20304,0.156912,33.607,-742.202856,-742.193493,-742.192549,-742.238733,9
144260,CC(N)Cc1cnsn1,3.7258,88.02,-0.25033,-0.04123,0.2091,0.145372,33.379,-758.266961,-758.257853,-758.256909,-758.302419,9
144261,CCN(C)c1cnsn1,-3.2332,89.54,-0.20628,-0.03653,0.16975,0.144767,33.326,-758.263111,-758.253752,-758.252808,-758.298417,9
144262,CCNCc1cnsn1,-1.9816,89.02,-0.2309,-0.05369,0.17721,0.145139,32.513,-758.255014,-758.24579,-758.244846,-758.29116,9
144263,CC(N)Cc1cscn1,-0.0225,92.33,-0.23279,-0.02328,0.20951,0.15697,34.621,-742.215929,-742.206593,-742.205649,-742.251373,9
144264,CCN(C)c1cscn1,-0.9991,94.24,-0.18756,-0.01327,0.17429,0.156322,34.582,-742.211366,-742.201896,-742.200951,-742.246613,9
144265,CCNCc1cscn1,-1.0959,92.01,-0.2275,-0.01886,0.20864,0.157042,33.705,-742.208593,-742.199336,-742.198391,-742.244208,9
144266,CC(N)Cc1csnn1,4.0023,88.84,-0.24941,-0.04453,0.20488,0.144557,33.885,-758.242938,-758.233746,-758.232802,-758.278096,9
144267,CCN(C)c1csnn1,3.2716,90.48,-0.20219,-0.04458,0.15761,0.143715,33.975,-758.233816,-758.224318,-758.223374,-758.26919,9
144268,CCNCc1csnn1,-0.918,90.33,-0.22731,-0.05579,0.17152,0.144415,33.049,-758.232911,-758.223581,-758.222637,-758.268989,9
144269,CC(N)Cc1nccs1,0.9159,91.58,-0.22497,-0.02326,0.20171,0.157339,34.45,-742.218188,-742.208996,-742.208052,-742.253211,9
144270,CCN(C)c1nccs1,1.3383,94.78,-0.19186,0.00872,0.20058,0.156341,34.736,-742.216412,-742.2068,-742.205855,-742.251754,9
144271,CCNCc1nccs1,-1.0097,93.97,-0.22951,-0.01685,0.21266,0.157035,33.751,-742.211346,-742.201994,-742.20105,-742.246984,9
144272,CC(N)Cc1ncns1,2.6522,86.66,-0.2482,-0.04012,0.20808,0.145741,33.355,-758.272658,-758.263517,-758.262573,-758.307944,9
144273,CCN(C)c1ncns1,-3.9122,89.95,-0.21728,-0.00798,0.2093,0.145134,33.333,-758.275884,-758.266474,-758.265529,-758.311186,9
144274,CCNCc1ncns1,-1.8906,88.69,-0.23122,-0.04324,0.18798,0.14541,32.473,-758.263815,-758.254558,-758.253614,-758.300027,9
144275,CC(N)Cc1ncsn1,-0.1989,87.48,-0.23777,-0.04231,0.19546,0.145311,33.479,-758.27263,-758.263468,-758.262524,-758.307904,9
144276,CCN(C)c1ncsn1,1.06,90.23,-0.20482,-0.02813,0.17669,0.145018,33.274,-758.274133,-758.264778,-758.263834,-758.30942,9
144277,CCNCc1ncsn1,-0.8422,89.36,-0.21973,-0.04387,0.17586,0.145091,32.611,-758.264105,-758.254915,-758.253971,-758.299764,9
144278,CC(N)Cc1nncs1,1.8017,87.35,-0.24661,-0.03505,0.21156,0.145081,33.714,-758.248645,-758.239454,-758.238509,-758.283869,9
144279,CCN(C)c1nncs1,-2.0156,90.85,-0.21267,-0.01032,0.20235,0.144237,33.803,-758.24683,-758.237355,-758.236411,-758.282076,9
144280,CCNCc1nncs1,2.8538,88.2,-0.24027,-0.03284,0.20743,0.145095,32.795,-758.2414220000001,-758.23229,-758.231346,-758.276934,9
144281,CC=CN(CC)C(N)=S,-4.9577,105.34,-0.19817,-0.01711,0.18106,0.178893,39.57,-743.406258,-743.395268,-743.394323,-743.443052,9
144282,C=C(C)N(CC)C(N)=S,5.066,100.4,-0.19758,-0.0144,0.18318,0.178704,39.701,-743.405187,-743.39433,-743.393386,-743.441771,9
144283,CCN(C(N)=S)C(C)C,5.2005,101.15,-0.19464,0.00276,0.1974,0.202737,41.512,-744.607807,-744.596526,-744.595582,-744.645362,9
144284,C=CCN(CC)C(N)=S,1.9804,101.58,-0.19745,-0.00089,0.19656,0.179548,38.967,-743.397685,-743.38691,-743.385966,-743.43454,9
144285,C#CCN(CC)C(N)=S,-3.2982,97.76,-0.20135,-0.00089,0.20046,0.155331,38.417,-742.163272,-742.152678,-742.151734,-742.19985,9
144286,C=CN(CC)C(=S)NC,-1.4467,102.7,-0.19828,-0.01687,0.18141,0.178772,39.238,-743.383278,-743.372138,-743.371194,-743.421123,9
144287,CCN(CC)C(=S)NC,2.1321,102.02,-0.19153,0.01358,0.20511,0.202339,41.229,-744.602809,-744.591109,-744.590165,-744.640644,9
144288,C=CN(CC)C(=S)NN,2.3082,101.73,-0.21307,-0.03044,0.18263,0.168416,38.412,-759.419287,-759.408586,-759.407642,-759.455622,9
144289,CCN(CC)C(=S)NN,3.3001,98.57,-0.20145,0.00288,0.20433,0.191733,40.5,-760.626686,-760.615351,-760.614407,-760.663589,9
144290,C=CN(CC)C(=S)NO,-3.7449,98.56,-0.22424,-0.03058,0.19366,0.15479,37.672,-779.275606,-779.265294,-779.26435,-779.311205,9
144291,CCN(CC)C(=S)NO,4.1758,95.31,-0.21999,-0.00539,0.2146,0.177821,39.735,-780.48293,-780.471886,-780.470941,-780.519757,9
144292,CC(N)[CH]C=NC(N)=S,1.6667,105.39,-0.20735,-0.01904,0.18831,0.167812,39.831,-759.457582,-759.446508,-759.445564,-759.4951,9
144293,[CH2]C(=NC(N)=S)C(C)N,-4.6624,98.52,-0.19535,-0.01199,0.18336,0.168878,38.972,-759.457459,-759.447071,-759.446127,-759.493573,9
144294,CC(N)C(C)NC(N)=S,-1.9068,96.72,-0.19818,0.00498,0.20316,0.191268,42.048,-760.662887,-760.651421,-760.650477,-760.700016,9
144295,CC(N)CCNC(N)=S,6.3765,99.05,-0.18673,0.0186,0.20533,0.192407,40.377,-760.669164,-760.658131,-760.657187,-760.706708,9
144296,CCN=C(C)NC(N)=S,1.555,102.73,-0.2077,-0.02259,0.18511,0.166193,35.62,-759.473476,-759.463564,-759.46262,-759.509706,9
144297,CCN(C(C)=N)C(N)=S,-3.9914,95.72,-0.20527,-0.03,0.17527,0.168173,38.249,-759.459703,-759.449278,-759.448334,-759.496054,9
144298,CCN(CC)NC(N)=S,2.4834,98.07,-0.19344,9e-05,0.19353,0.190417,40.817,-760.622711,-760.611396,-760.610452,-760.660271,9
144299,CCN(CC#N)C(N)=S,-0.2851,92.18,-0.21565,-0.01356,0.20209,0.144714,36.496,-758.269771,-758.259401,-758.258457,-758.306625,9
144300,CCN(CCN)C(N)=S,-5.0662,97.5,-0.19568,0.00638,0.20206,0.192132,40.551,-760.65054,-760.639226,-760.638282,-760.68817,9
144301,CCNCCNC(N)=S,-2.7091,98.99,-0.19958,0.0024,0.20198,0.191699,40.306,-760.652305,-760.640799,-760.639855,-760.691439,9
144302,CCN(C(C)=O)C(N)=S,-1.7651,92.04,-0.21659,-0.04227,0.17432,0.155544,37.628,-779.36846,-779.358025,-779.357081,-779.404597,9
144303,CCN(CC=O)C(N)=S,-0.2487,92.1,-0.2098,-0.03358,0.17622,0.155119,37.317,-779.343063,-779.332419,-779.331475,-779.380481,9
144304,CCN(CCO)C(N)=S,-3.9503,93.91,-0.19986,0.00047,0.20033,0.179443,39.732,-780.528939,-780.517807,-780.516863,-780.566335,9
144305,CC(N(C)C)S(C)(=O)=O,-2.4655,87.6,-0.22348,0.053,0.27648,0.186576,41.32,-801.542195,-801.530859,-801.529915,-801.579185,9
144306,CC(N)=C(C)S(C)(=O)=O,-4.191,86.88,-0.21431,-0.00133,0.21298,0.163594,40.568,-800.37862,-800.367314,-800.36637,-800.415868,9
144307,C=CN(CC)S(C)(=O)=O,-0.9678,84.75,-0.22579,0.01484,0.24063,0.164043,38.896,-800.356623,-800.345803,-800.344859,-800.393302,9
144308,CCN(C)CS(C)(=O)=O,-3.1055,86.62,-0.22281,0.05927,0.28208,0.186631,41.074,-801.551669,-801.540126,-801.539182,-801.589043,9
144309,CCN(CC)S(C)(=O)=O,2.6187,85.15,-0.24773,0.06289,0.31062,0.187256,40.913,-801.565987,-801.55447,-801.553526,-801.603729,9
144310,CCN=C[CH]S(C)(=O)=O,-5.8022,90.0,-0.22498,0.00656,0.23154,0.164237,39.41,-800.367489,-800.356306,-800.355362,-800.404964,9
144311,CCNC(C)S(C)(=O)=O,2.7646,87.13,-0.23021,0.05903,0.28924,0.187124,41.451,-801.561759,-801.55012,-801.549176,-801.599436,9
144312,CCNCCS(C)(=O)=O,3.221,87.51,-0.23494,0.06307,0.29801,0.187413,40.435,-801.558195,-801.546644,-801.5457,-801.596558,9
144313,CCN(C)C(=S)N1CC1,3.4861,99.57,-0.19928,-0.01221,0.18707,0.179571,37.021,-743.368361,-743.358005,-743.357061,-743.404532,9
144314,CCN(C)C(=S)N(C)C,-1.5187,102.6,-0.19209,-0.00815,0.18394,0.202076,40.877,-744.586344,-744.574832,-744.573888,-744.623597,9
144315,[CH2]C=NC(=S)N(C)CC,1.9878,103.64,-0.19681,-0.01234,0.18447,0.179223,38.931,-743.38898,-743.378012,-743.377068,-743.426191,9
144316,CCN(C)C(=S)N(C)N,-1.3829,100.21,-0.19288,-0.00916,0.18372,0.190913,40.422,-760.608925,-760.59765,-760.596706,-760.645722,9
144317,CCN(C)C(=S)NC=N,3.564,100.17,-0.20995,-0.02843,0.18152,0.167959,37.736,-759.458365,-759.447549,-759.446605,-759.495493,9
144318,CCN(C)C(=S)N(C)O,-4.3791,96.82,-0.21357,-0.01485,0.19872,0.177205,39.768,-780.474261,-780.463015,-780.462071,-780.511357,9
144319,CCN(C)C(=S)NC=O,-5.3742,94.66,-0.21353,-0.03862,0.17491,0.155739,36.675,-779.359583,-779.348914,-779.34797,-779.39663,9
144320,C=NNC(=S)N(C)CC,0.4328,103.98,-0.19297,-0.02756,0.16541,0.166329,38.117,-759.416241,-759.405384,-759.40444,-759.453097,9
144321,CCN(C)C(=S)NNC,-3.2288,99.56,-0.20217,0.00532,0.20749,0.190793,40.317,-760.617788,-760.606217,-760.605273,-760.655981,9
144322,CCN(C)C(=S)NOC,3.4772,96.79,-0.19637,-0.00431,0.19206,0.177724,39.438,-780.466219,-780.45483,-780.453886,-780.503832,9
144323,CC(N(C)C)S(N)(=O)=O,-3.0874,82.36,-0.21849,0.04417,0.26266,0.175622,41.342,-817.606833,-817.595495,-817.594551,-817.64317,9
144324,CC(N)=C(C)S(N)(=O)=O,4.8313,83.13,-0.21169,0.00276,0.21445,0.152918,40.025,-816.432028,-816.420868,-816.419924,-816.469509,9
144325,C=CC(C)(N)S(N)(=O)=O,1.0534,81.02,-0.25058,-0.0083,0.24228,0.152658,40.221,-816.410019,-816.399204,-816.39826,-816.445541,9
144326,C#CC(C)(N)S(N)(=O)=O,0.7941,77.58,-0.25995,0.01371,0.27366,0.128571,39.528,-815.178177,-815.167507,-815.166562,-815.213293,9
144327,CC(N)C=CS(N)(=O)=O,2.3135,83.02,-0.25023,-0.02391,0.22632,0.153434,39.049,-816.41021,-816.399446,-816.398502,-816.446771,9
144328,C=C(C(C)N)S(N)(=O)=O,-2.8158,80.48,-0.24096,-0.0301,0.21086,0.153811,39.089,-816.406147,-816.395775,-816.394831,-816.441161,9
144329,CC(N)C(C)S(N)(=O)=O,3.0995,81.1,-0.23731,0.0534,0.29071,0.176798,41.344,-817.615981,-817.604795,-817.603851,-817.652429,9
144330,CC(N)C#CS(N)(=O)=O,4.7288,82.57,-0.26047,-0.00801,0.25246,0.130444,37.682,-815.17025,-815.159635,-815.15869,-815.207575,9
144331,CC(N)CCS(N)(=O)=O,-4.8462,82.0,-0.24826,0.04759,0.29585,0.176915,40.751,-817.618987,-817.607852,-817.606908,-817.656031,9
144332,C=CN(CC)S(N)(=O)=O,-2.1533,79.87,-0.22138,0.02163,0.24301,0.153092,38.544,-816.408055,-816.397278,-816.396334,-816.444818,9
144333,CCN(C)CS(N)(=O)=O,-4.4438,83.07,-0.21997,0.04315,0.26312,0.17606,40.553,-817.605746,-817.594457,-817.593513,-817.643152,9
144334,CCN(CC)S(N)(=O)=O,1.2926,81.15,-0.24957,0.05797,0.30754,0.176682,40.221,-817.619834,-817.608576,-817.607632,-817.657088,9
144335,CCN=C[CH]S(N)(=O)=O,-4.893,87.92,-0.21768,0.00671,0.22439,0.153631,38.605,-816.421109,-816.410171,-816.409226,-816.459237,9
144336,CCNC(C)S(N)(=O)=O,3.6627,82.61,-0.23308,0.043,0.27608,0.176451,40.944,-817.616836,-817.605492,-817.604548,-817.653942,9
144337,CCNCCS(N)(=O)=O,4.3382,82.5,-0.24523,0.05187,0.2971,0.177694,39.103,-817.6151,-817.604349,-817.603405,-817.651653,9
144338,CC(N(C)C)S(=O)(=O)O,-1.2167,79.19,-0.22268,0.04612,0.2688,0.163122,40.306,-837.496749,-837.485414,-837.484469,-837.533583,9
144339,CC(N)=C(C)S(=O)(=O)O,5.1918,79.09,-0.21825,-0.00273,0.21552,0.140556,39.036,-836.320284,-836.309304,-836.30836,-836.357119,9
144340,C=CC(C)(N)S(=O)(=O)O,2.5507,77.24,-0.25716,-0.01681,0.24035,0.140017,39.288,-836.29421,-836.283554,-836.28261,-836.329632,9
144341,C#CC(C)(N)S(=O)(=O)O,-4.9669,73.78,-0.26881,-0.00151,0.2673,0.116128,38.342,-835.063688,-835.053251,-835.052307,-835.098641,9
144342,CC(N)C=CS(=O)(=O)O,-4.7049,79.53,-0.25424,-0.0327,0.22154,0.140778,38.116,-836.294985,-836.284288,-836.283344,-836.331726,9
144343,C=C(C(C)N)S(=O)(=O)O,7.185,76.65,-0.28246,-0.02942,0.25304,0.142462,36.16,-836.305251,-836.295702,-836.294758,-836.339565,9
144344,CC(N)C(C)S(=O)(=O)O,1.8687,77.2,-0.2409,0.04467,0.28557,0.164448,40.201,-837.508821,-837.497903,-837.496959,-837.544618,9
144345,CC(N)C#CS(=O)(=O)O,-4.574,78.46,-0.26308,-0.01933,0.24375,0.117927,36.563,-835.055153,-835.04469,-835.043746,-835.092597,9
144346,CC(N)CCS(=O)(=O)O,-3.8419,77.64,-0.24788,0.04688,0.29476,0.164612,39.549,-837.510652,-837.499717,-837.498773,-837.547521,9
144347,CCN(C)CS(=O)(=O)O,-2.7516,79.35,-0.22103,0.04944,0.27047,0.16323,39.53,-837.492261,-837.4809,-837.479956,-837.530351,9
144348,CCN=C[CH]S(=O)(=O)O,6.7731,81.62,-0.22856,0.00044,0.229,0.141202,37.739,-836.309106,-836.298319,-836.297375,-836.346183,9
144349,CCNC(C)S(=O)(=O)O,4.8256,78.34,-0.26211,0.04984,0.31195,0.164714,38.75,-837.508053,-837.497368,-837.496424,-837.54429,9
144350,CCNCCS(=O)(=O)O,-2.0436,79.65,-0.23583,0.04699,0.28282,0.16446,38.68,-837.500596,-837.489456,-837.488511,-837.53862,9
144351,CC(N)CN(C)C(N)=S,2.446,97.35,-0.19311,0.00965,0.20276,0.192038,40.858,-760.656178,-760.645,-760.644055,-760.692999,9
144352,CCN=CN(C)C(N)=S,-0.1331,102.57,-0.20803,-0.02467,0.18336,0.167524,38.476,-759.469054,-759.458148,-759.457204,-759.506264,9
144353,CCN(C=NC)C(N)=S,-2.5642,99.86,-0.19633,-0.02658,0.16975,0.166867,38.466,-759.449762,-759.438837,-759.437893,-759.486812,9
144354,CCN(C)N(C)C(N)=S,1.2376,96.93,-0.19669,0.00142,0.19811,0.189805,41.161,-760.615637,-760.604126,-760.603182,-760.652936,9
144355,CCN=CNC(=S)NC,0.7217,104.86,-0.20934,-0.02257,0.18677,0.167287,38.495,-759.470323,-759.459078,-759.458134,-759.508303,9
144356,CCN(C=N)C(=S)NC,-0.8032,99.86,-0.21073,-0.03522,0.17551,0.168548,37.688,-759.46184,-759.451265,-759.450321,-759.497959,9
144357,CCN(C)NC(=S)NC,1.8917,99.38,-0.19035,0.0058,0.19615,0.189546,41.058,-760.615517,-760.603785,-760.602841,-760.653483,9
144358,CC(NC(N)=S)C1CC1,2.5377,96.69,-0.2009,0.00208,0.20298,0.180033,38.562,-743.395068,-743.384637,-743.383693,-743.431924,9
144359,CC(NC(N)=S)C1CN1,0.8417,92.02,-0.19873,0.00052,0.19925,0.169131,37.591,-759.428962,-759.41879,-759.417846,-759.464744,9
144360,CC(NC(N)=S)C1CO1,-0.8299,89.6,-0.20363,-0.00352,0.20011,0.156095,37.034,-779.313332,-779.303085,-779.302141,-779.349449,9
144361,C=C[CH]C(C)=NC(N)=S,-0.8504,110.62,-0.19826,-0.03386,0.1644,0.155534,38.239,-742.20524,-742.194571,-742.193627,-742.242675,9
144362,C#C[CH]C(C)=NC(N)=S,-0.1768,110.89,-0.20604,-0.03621,0.16983,0.130753,34.069,-740.976262,-740.967164,-740.96622,-741.010513,9
144363,C=C(C)C(C)NC(N)=S,-0.2034,97.9,-0.19699,0.00046,0.19745,0.17881,40.348,-743.402648,-743.391748,-743.390803,-743.438967,9
144364,CC([CH]C#N)=NC(N)=S,-3.9944,102.05,-0.22545,-0.05572,0.16973,0.120738,33.691,-757.082956,-757.073409,-757.072465,-757.119159,9
144365,CC([CH]CN)=NC(N)=S,0.6342,100.7,-0.20232,-0.01895,0.18337,0.168301,39.498,-759.450141,-759.439066,-759.438122,-759.487916,9
144366,CC([CH]C=O)=NC(N)=S,2.8772,103.75,-0.22347,-0.06523,0.15824,0.132223,35.912,-778.15398,-778.14386,-778.142916,-778.190362,9
144367,CC([CH]CO)=NC(N)=S,0.4017,99.06,-0.20655,-0.02998,0.17657,0.155749,38.666,-779.3297,-779.31889,-779.317946,-779.366869,9
144368,CC(=O)C(C)NC(N)=S,0.0305,89.78,-0.20664,-0.0143,0.19234,0.154456,39.066,-779.359274,-779.348333,-779.347389,-779.395915,9
144369,CC(N=CN)S(C)(=O)=O,-4.2227,84.37,-0.23635,0.0085,0.24485,0.152129,39.455,-816.434221,-816.423206,-816.422262,-816.470647,9
144370,CC(N)CNS(C)(=O)=O,-3.5381,82.15,-0.24814,0.05602,0.30416,0.176478,40.61,-817.615666,-817.604333,-817.603388,-817.653982,9
144371,CCN=C(N)S(C)(=O)=O,-3.101,83.3,-0.25509,-0.00845,0.24664,0.151848,39.455,-816.427169,-816.415992,-816.415048,-816.464737,9
144372,CCN=CNS(C)(=O)=O,2.2958,83.27,-0.25768,0.00231,0.25999,0.152384,38.092,-816.426592,-816.415844,-816.414899,-816.463266,9
144373,CCN(C=N)S(C)(=O)=O,1.7531,80.73,-0.2535,0.0031,0.2566,0.152992,37.761,-816.422112,-816.411537,-816.410593,-816.458291,9
144374,CCN(C)NS(C)(=O)=O,-2.4713,82.92,-0.24418,0.05768,0.30186,0.174898,40.518,-817.581702,-817.57045,-817.569506,-817.618668,9
144375,C=CN=C(C)NC(N)=S,0.4541,105.11,-0.1982,-0.0419,0.1563,0.143296,37.269,-758.257735,-758.24714,-758.246196,-758.295093,9
144376,CC(N=CN)S(=O)(=O)O,-2.3026,76.55,-0.24366,0.00454,0.2482,0.128958,37.782,-852.37379,-852.363171,-852.362226,-852.409965,9
144377,CC(N)(CN)S(=O)(=O)O,3.805,73.98,-0.24768,0.04457,0.29225,0.153307,40.363,-853.554176,-853.543274,-853.54233,-853.589643,9
144378,CC(N)C(N)S(=O)(=O)O,5.98,74.59,-0.24631,0.04075,0.28706,0.153614,39.243,-853.552752,-853.542087,-853.541143,-853.588655,9
144379,CCN=C(N)S(=O)(=O)O,5.2485,75.07,-0.27728,-0.02078,0.2565,0.128973,36.77,-852.369505,-852.359132,-852.358188,-852.406096,9
144380,CCN(C=O)C(=S)NC,-1.4066,92.79,-0.2146,-0.04393,0.17067,0.156361,36.046,-779.369898,-779.359715,-779.35877,-779.405809,9
144381,CC(N)COS(C)(=O)=O,1.6499,78.81,-0.2362,0.06384,0.30004,0.164139,39.464,-837.500356,-837.48938,-837.488436,-837.537314,9
144382,CC(NC=O)S(C)(=O)=O,1.5304,77.78,-0.26404,0.00822,0.27226,0.140565,37.269,-836.328181,-836.317564,-836.31662,-836.365047,9
144383,CCN(C=O)S(C)(=O)=O,-1.764,76.12,-0.27843,-0.01166,0.26677,0.140647,36.757,-836.323324,-836.312944,-836.312,-836.359166,9
144384,CCNC(=O)S(C)(=O)=O,2.0928,79.26,-0.25837,-0.01653,0.24184,0.140819,37.345,-836.333415,-836.322599,-836.321655,-836.3709,9
144385,CC(N)(CO)S(N)(=O)=O,1.1438,74.15,-0.25717,0.05353,0.3107,0.153405,40.128,-853.552238,-853.541561,-853.540617,-853.587244,9
144386,CC(N)C(O)S(N)(=O)=O,-4.2427,75.0,-0.26442,0.05059,0.31501,0.153818,39.273,-853.552487,-853.541958,-853.541014,-853.587804,9
144387,CC(N)COS(N)(=O)=O,-1.0923,74.22,-0.248,0.04995,0.29795,0.153178,39.038,-853.552766,-853.541687,-853.540743,-853.591105,9
144388,CC(NC=O)S(N)(=O)=O,2.4227,72.86,-0.25936,0.00961,0.26897,0.13029,36.513,-852.38081,-852.370538,-852.369594,-852.417082,9
144389,CCN(C=O)S(N)(=O)=O,-2.6478,71.73,-0.27677,-0.01213,0.26464,0.129862,36.076,-852.376261,-852.366082,-852.365138,-852.411937,9
144390,CCNC(=O)S(N)(=O)=O,3.2515,75.18,-0.26584,-0.00731,0.25853,0.130187,36.683,-852.382303,-852.371757,-852.370813,-852.420038,9
144391,CCNC(=S)N1CC1C,1.5939,99.87,-0.20168,-0.01088,0.1908,0.179105,37.867,-743.384684,-743.37406,-743.373116,-743.422008,9
144392,[CH2]C=NC(=S)N1CCC1,2.6506,104.86,-0.20234,-0.01285,0.18949,0.157189,34.412,-742.186833,-742.177065,-742.176121,-742.223203,9
144393,CCNC(=S)N1CCC1,2.0074,100.46,-0.19361,0.01194,0.20555,0.180621,36.379,-743.393371,-743.383032,-743.382088,-743.430251,9
144394,[CH2]C=NC(=S)NC1CC1,1.4999,99.56,-0.20067,-0.01707,0.1836,0.156643,35.985,-742.173553,-742.163623,-742.162679,-742.209569,9
144395,CCNC(=S)NC1CC1,0.3212,98.73,-0.19541,0.00703,0.20244,0.179809,38.048,-743.388769,-743.378204,-743.37726,-743.425712,9
144396,C#CCNC(=S)N=C[CH2],-2.0191,99.23,-0.20769,-0.01749,0.1902,0.131098,36.938,-740.951993,-740.941198,-740.940253,-740.990314,9
144397,C=CN(C)C(=S)NCC,-1.5955,103.62,-0.20122,-0.02369,0.17753,0.179096,38.864,-743.394875,-743.383912,-743.382968,-743.431944,9
144398,CCNC(=S)N(C)CC,-0.5188,102.8,-0.19072,0.01444,0.20516,0.202037,41.214,-744.605429,-744.593636,-744.592692,-744.643701,9
144399,C[CH]C=NC(=S)NCC,0.1034,110.22,-0.20287,-0.00985,0.19302,0.178647,39.764,-743.411845,-743.400511,-743.399567,-743.449597,9
144400,[CH2]C(C)=NC(=S)NCC,-0.0666,103.27,-0.2002,-0.01056,0.18964,0.178518,39.852,-743.404819,-743.393584,-743.39264,-743.443292,9
144401,CCNC(=S)NC(C)C,0.639,102.75,-0.19574,0.01189,0.20763,0.201756,41.975,-744.617403,-744.605621,-744.604677,-744.655625,9
144402,C=CCNC(=S)NCC,-1.1622,100.36,-0.19526,0.00773,0.20299,0.178642,39.48,-743.39699,-743.385595,-743.384651,-743.435679,9
144403,C#CCNC(=S)NCC,0.747,98.57,-0.20276,0.00532,0.20808,0.15461,38.821,-742.167049,-742.155874,-742.15493,-742.205187,9
144404,[CH2]C=NC(=S)NCC#N,-1.5748,93.87,-0.22226,-0.03127,0.19099,0.120586,32.932,-757.05691,-757.047298,-757.046354,-757.093217,9
144405,CCNC(=S)N(C)C=N,2.6999,97.24,-0.20638,-0.0258,0.18058,0.168186,37.675,-759.453786,-759.443161,-759.442216,-759.49061,9
144406,CCNC(=S)NC(C)=N,-2.0758,97.65,-0.20887,-0.02303,0.18584,0.16759,38.529,-759.474009,-759.463054,-759.46211,-759.511434,9
144407,CCNC(=S)NCC#N,3.5281,93.64,-0.21678,-0.00981,0.20697,0.143984,36.833,-758.272543,-758.261574,-758.26063,-758.311996,9
144408,CCNC(=S)NCCN,-3.3875,99.8,-0.18986,0.01727,0.20713,0.192292,40.072,-760.659789,-760.648443,-760.647499,-760.698118,9
144409,[CH2]C=NC(=S)NCC=O,-2.0402,93.22,-0.20756,-0.04622,0.16134,0.131764,35.058,-778.136854,-778.126716,-778.125772,-778.173984,9
144410,CCNC(=S)N(C)C=O,-1.5513,93.11,-0.21394,-0.04384,0.1701,0.156569,35.943,-779.369614,-779.35948,-779.358536,-779.405585,9
144411,CCNC(=S)NC(C)=O,0.722,93.24,-0.20249,-0.03276,0.16973,0.154771,37.744,-779.367713,-779.35673,-779.355786,-779.405809,9
144412,CCNC(=S)NCC=O,0.892,92.68,-0.20224,-0.04203,0.16021,0.1549,37.149,-779.352138,-779.341326,-779.340381,-779.390396,9
144413,CCNC(=S)NCCO,-1.5833,95.57,-0.19665,0.01079,0.20744,0.179489,39.501,-780.536949,-780.525674,-780.52473,-780.575365,9
144414,C=NN(C)C(=S)NCC,2.3758,104.32,-0.20505,-0.03336,0.17169,0.167289,37.63,-759.435175,-759.424662,-759.423718,-759.471774,9
144415,CCNC(=S)N(C)NC,-3.4212,100.36,-0.1921,0.01409,0.20619,0.190681,40.171,-760.6259,-760.61434,-760.613396,-760.664192,9
144416,CCNC(=S)NC=NC,0.8208,101.63,-0.19466,-0.02338,0.17128,0.167006,38.402,-759.453479,-759.442395,-759.441451,-759.491253,9
144417,CCNC(=S)N(C)OC,2.0686,96.8,-0.20019,0.00227,0.20246,0.17749,39.692,-780.481979,-780.470527,-780.469582,-780.519889,9
144418,[CH2]C=NC(=S)NN1CC1,1.8642,97.94,-0.19964,-0.02455,0.17509,0.143992,35.099,-758.174272,-758.164506,-758.163562,-758.210334,9
144419,CCNC(=S)NN1CC1,0.9505,97.35,-0.1934,-0.00107,0.19233,0.167065,37.248,-759.389337,-759.378874,-759.37793,-759.426545,9
144420,C=CC(C)NC(=S)NN,-0.5627,96.11,-0.20273,-0.00138,0.20135,0.167466,39.529,-759.413861,-759.402708,-759.401764,-759.450949,9
144421,C#CC(C)NC(=S)NN,-1.7842,94.51,-0.21071,-0.00249,0.20822,0.143435,38.921,-758.189847,-758.178786,-758.177841,-758.226987,9
144422,C=CN(N)C(=S)NCC,0.8705,103.88,-0.20844,-0.02385,0.18459,0.167837,38.793,-759.422583,-759.411575,-759.41063,-759.459613,9
144423,CCNC(=S)N(N)CC,1.2533,99.69,-0.19833,0.0069,0.20523,0.191262,40.727,-760.62798,-760.61631,-760.615366,-760.666377,9
144424,CC=NNC(=S)NCC,0.2145,106.8,-0.19163,-0.01734,0.17429,0.165026,37.461,-759.436596,-759.425716,-759.424772,-759.474309,9
144425,CCNC(=S)NN(C)C,-0.7271,100.31,-0.19131,0.00471,0.19602,0.1897,40.722,-760.617774,-760.606269,-760.605325,-760.655629,9
144426,C=CC(C)NC(=S)NO,-2.1035,93.11,-0.22222,-0.01553,0.20669,0.153869,38.599,-779.270208,-779.259458,-779.258513,-779.306839,9
144427,C#CC(C)NC(=S)NO,3.1357,91.88,-0.22909,-0.01666,0.21243,0.129787,38.08,-778.04522,-778.034536,-778.033592,-778.081887,9
144428,C=CN(O)C(=S)NCC,-0.0635,100.34,-0.20889,-0.01728,0.19161,0.154643,38.026,-779.284612,-779.273955,-779.273011,-779.321284,9
144429,CCNC(=S)N(O)CC,0.065,96.83,-0.19914,0.00243,0.20157,0.177865,39.969,-780.493026,-780.481696,-780.480751,-780.53084,9
144430,CCNC(=S)NOCC,-1.0792,96.35,-0.20177,-0.00582,0.19595,0.177666,39.679,-780.481617,-780.470182,-780.469238,-780.51995,9
144431,C=CS(=O)(=O)C=C(C)N,3.6192,89.31,-0.22503,-0.03014,0.19489,0.141068,37.817,-799.163843,-799.153461,-799.152517,-799.199824,9
144432,C#CS(=O)(=O)C=C(C)N,-4.5283,85.22,-0.23204,-0.0287,0.20334,0.117264,37.051,-797.919909,-797.909627,-797.908683,-797.955821,9
144433,C=CS(=O)(=O)N(C)CC,-2.8794,83.86,-0.2555,-0.0222,0.2333,0.164002,38.89,-800.344673,-800.333571,-800.332627,-800.382178,9
144434,C#CS(=O)(=O)N(C)CC,-2.0477,82.0,-0.26705,-0.01194,0.25511,0.140721,37.735,-799.10578,-799.095107,-799.094163,-799.142375,9
144435,CCN(C)S(=O)(=O)CC,2.3528,84.94,-0.24871,0.05905,0.30776,0.187499,40.804,-801.564986,-801.553387,-801.552443,-801.6028,9
144436,C=CS(=O)(=O)CNCC,2.1707,86.38,-0.23788,-0.02985,0.20803,0.16435,38.583,-800.342662,-800.331836,-800.330891,-800.379527,9
144437,C#CS(=O)(=O)CNCC,-3.6539,83.19,-0.24657,-0.02112,0.22545,0.140624,37.445,-799.097101,-799.086414,-799.08547,-799.134045,9
144438,CCNCS(=O)(=O)CC,-1.1687,88.35,-0.22694,0.05854,0.28548,0.187704,40.647,-801.561869,-801.550326,-801.549382,-801.599904,9
144439,CC(N)=CS(=O)(=O)C#N,7.338,79.67,-0.25495,-0.05011,0.20484,0.106565,35.358,-814.020903,-814.01085,-814.009906,-814.05677,9
144440,CCN(C)S(=O)(=O)C#N,-4.6765,76.96,-0.29236,-0.02706,0.2653,0.129957,36.138,-815.205026,-815.194492,-815.193547,-815.241968,9
144441,CCN(C)S(=O)(=O)CN,-2.5679,83.04,-0.23773,0.06175,0.29948,0.176812,40.273,-817.61045,-817.598877,-817.597933,-817.648641,9
144442,CCNCS(=O)(=O)C#N,-4.6333,80.0,-0.25602,-0.04003,0.21599,0.129235,36.719,-815.193897,-815.18307,-815.182126,-815.231486,9
144443,CC(N)=CS(=O)(=O)C=O,-5.6106,81.0,-0.23656,-0.06723,0.16933,0.116384,36.483,-835.103206,-835.092667,-835.091723,-835.140059,9
144444,CC(N)=CS(=O)(=O)CO,-4.0457,81.08,-0.22988,-0.00846,0.22142,0.141117,38.249,-836.303666,-836.293039,-836.292094,-836.340181,9
144445,CCN(C)S(=O)(=O)C=O,1.7103,76.82,-0.26078,-0.0693,0.19148,0.139962,37.233,-836.289306,-836.278386,-836.277442,-836.326415,9
144446,CCN(C)S(=O)(=O)CO,2.9491,78.71,-0.26405,0.04981,0.31386,0.164072,39.296,-837.483693,-837.472503,-837.471559,-837.52124,9
144447,CCNCS(=O)(=O)C=O,-0.7834,80.63,-0.23617,-0.07523,0.16094,0.139668,37.368,-836.283868,-836.272793,-836.271849,-836.32213,9
144448,CCNCS(=O)(=O)CO,-0.9875,81.46,-0.24074,0.04733,0.28807,0.164279,38.792,-837.478845,-837.467695,-837.466751,-837.516742,9
144449,CCN(C)S(=O)(=O)NC,0.289,80.93,-0.24325,0.06981,0.31306,0.176903,39.905,-817.611753,-817.600559,-817.599615,-817.648301,9
144450,CCNCS(=O)(=O)NC,-3.5486,83.07,-0.24144,0.06075,0.30219,0.176918,39.67,-817.607614,-817.596341,-817.595397,-817.644963,9
144451,CC(N)=CS(=O)(=O)NO,4.1722,78.07,-0.22721,-0.00909,0.21812,0.129421,37.978,-852.307405,-852.296875,-852.29593,-852.343586,9
144452,CC(N)CS(=O)(=O)NO,3.5019,76.2,-0.25331,0.03229,0.2856,0.152491,39.597,-853.487704,-853.476579,-853.475635,-853.524671,9
144453,CCN(C)S(=O)(=O)NO,-1.743,75.19,-0.25728,0.04129,0.29857,0.152535,38.798,-853.488823,-853.477723,-853.476779,-853.5262,9
144454,CCNCS(=O)(=O)NO,-2.6422,77.79,-0.23415,0.02975,0.2639,0.152197,39.209,-853.483856,-853.472494,-853.47155,-853.521743,9
144455,CCN(C)S(=O)(=O)OC,1.2431,78.5,-0.26536,0.06528,0.33064,0.164287,38.765,-837.494986,-837.48375,-837.482806,-837.532715,9
144456,CCNCS(=O)(=O)OC,-2.56,79.74,-0.24279,0.04796,0.29075,0.164063,38.596,-837.485795,-837.474485,-837.473541,-837.524125,9
144457,CCN(C(N)=S)N1CC1,5.0849,95.67,-0.19412,-0.00233,0.19179,0.167874,37.25,-759.388705,-759.378675,-759.377731,-759.424119,9
144458,CC=Nn1ccc(Cl)c1,2.985,94.62,-0.21906,-0.03122,0.18784,0.121384,31.642,-802.398934,-802.3902,-802.389256,-802.433446,9
144459,C[C]([NH])n1ccc(Cl)c1,-1.1409,87.48,-0.22998,-0.03005,0.19993,0.122734,29.223,-802.431858,-802.424298,-802.423354,-802.46443,9
144460,CCNn1ccc(Cl)c1,-4.0842,87.88,-0.21132,0.02852,0.23984,0.146048,33.256,-803.585053,-803.576047,-803.575103,-803.619902,9
144461,CC=Nn1cc(Cl)cn1,-2.0627,90.65,-0.23963,-0.04425,0.19538,0.109866,30.173,-818.437214,-818.428628,-818.427683,-818.472648,9
144462,C[C]([NH])n1cc(Cl)cn1,0.4291,83.93,-0.25403,-0.04361,0.21042,0.11117,29.883,-818.474294,-818.465995,-818.465051,-818.508887,9
144463,CCNn1cc(Cl)cn1,2.4263,84.02,-0.23143,0.00793,0.23936,0.134666,31.823,-819.626457,-819.617638,-819.616693,-819.661507,9
144464,CC=Nn1ccc(=O)s1,-5.0615,96.83,-0.21648,-0.05657,0.15991,0.10755,29.982,-776.917888,-776.909712,-776.908767,-776.951315,9
144465,C[C]([NH])n1ccc(=O)s1,-2.3552,89.13,-0.2352,-0.05841,0.17679,0.1094,31.387,-776.957986,-776.949447,-776.948503,-776.991884,9
144466,CCNn1ccc(=O)s1,4.6291,89.93,-0.2185,-0.02949,0.18901,0.132588,33.401,-778.113289,-778.104029,-778.103085,-778.14874,9
144467,CC=NN1CCNC1=S,1.6912,97.03,-0.20231,-0.01694,0.18537,0.145923,33.225,-758.247247,-758.237978,-758.237034,-758.282288,9
144468,C[C]([NH])N1CCNC1=S,-0.0928,92.77,-0.20969,-0.02686,0.18283,0.147491,32.566,-758.28046,-758.271598,-758.270653,-758.314938,9
144469,CCNN1CCNC1=S,-0.4594,94.93,-0.20832,-0.00145,0.20687,0.170809,34.602,-759.441176,-759.431708,-759.430764,-759.476368,9
144470,CC=NN1CCS1(=O)=O,0.174,82.24,-0.2388,-0.00868,0.23012,0.130165,33.756,-815.186218,-815.176811,-815.175867,-815.221072,9
144471,C[C]([NH])N1CCS1(=O)=O,-1.33,77.75,-0.25511,0.00837,0.26348,0.131339,33.432,-815.221753,-815.212308,-815.211364,-815.257623,9
144472,CCNN1CCS1(=O)=O,1.9426,80.86,-0.24903,0.05013,0.29916,0.154531,35.334,-816.373886,-816.364117,-816.363173,-816.409451,9
144473,CC=NN1C=C[SH]=C1[NH],0.0519,94.85,-0.19837,-0.011,0.18737,0.120672,32.548,-757.038513,-757.029769,-757.028824,-757.072377,9
144474,C[C]([NH])N1C=C[SH]=C1[NH],2.1294,89.18,-0.20864,-0.01903,0.18961,0.121593,32.293,-757.06637,-757.057715,-757.05677,-757.100459,9
144475,CCNN1C=C[SH]=C1[NH],-0.284,91.26,-0.19243,0.01051,0.20294,0.145082,34.301,-758.229862,-758.220559,-758.219614,-758.264849,9
144476,CC=Nn1ccsc1=O,-2.108,91.5,-0.21727,-0.03219,0.18508,0.108035,31.703,-776.938131,-776.929289,-776.928345,-776.972953,9
144477,C[C]([NH])n1ccsc1=O,-1.2169,84.15,-0.22973,-0.02731,0.20242,0.109659,31.085,-776.974317,-776.965898,-776.964954,-777.008162,9
144478,CCNN1[CH]C=[SH]C1=O,-1.1489,86.23,-0.21404,0.00296,0.217,0.133168,33.047,-778.136584,-778.127489,-778.126545,-778.171434,9
144479,CC=NN1CS(=O)(=O)C1,3.904,83.52,-0.23728,-0.00879,0.22849,0.129483,33.872,-815.169368,-815.159952,-815.159008,-815.205179,9
144480,C[C]([NH])N1CS(=O)(=O)C1,1.4719,79.07,-0.24765,0.01304,0.26069,0.130396,31.736,-815.203925,-815.195234,-815.19429,-815.238312,9
144481,CC=NN1[SH]=CC=C1[NH],-0.4876,94.43,-0.19802,-0.03476,0.16326,0.119869,32.64,-757.011161,-757.002192,-757.001248,-757.045705,9
144482,C[C]([NH])N1[SH]=CC=C1[NH],1.7923,90.27,-0.21602,-0.04428,0.17174,0.12161,32.019,-757.046613,-757.038072,-757.037128,-757.08102,9
144483,CCNN1[SH]=CC=C1[NH],-0.2609,91.91,-0.19898,-0.02391,0.17507,0.144502,34.35,-758.204854,-758.195683,-758.194739,-758.239332,9
144484,CC=NN1[SH]=C[CH]C1=O,-1.2427,89.55,-0.22141,-0.04393,0.17748,0.108144,31.383,-776.924071,-776.915395,-776.914451,-776.958097,9
144485,C[C]([NH])N1[SH]=C[CH]C1=O,-3.5902,84.73,-0.23788,-0.05729,0.18059,0.109206,31.049,-776.957091,-776.948657,-776.947712,-776.99132,9
144486,CCNn1sccc1=O,1.2905,86.06,-0.21885,-0.03548,0.18337,0.132586,33.06,-778.114504,-778.105413,-778.104468,-778.149411,9
144487,CC(=N)Nc1cccs1,1.1976,92.8,-0.21326,-0.01824,0.19502,0.13323,33.271,-741.023191,-741.014117,-741.013173,-741.058337,9
144488,CC(=NN)c1cccs1,-1.1963,100.25,-0.19669,-0.03236,0.16433,0.133342,33.431,-740.998099,-740.989173,-740.988229,-741.032404,9
144489,C[CH][N][N]C1=[SH]NC=C1,3.0527,106.35,-0.18266,-0.02406,0.1586,0.119254,31.41,-757.021718,-757.012939,-757.011995,-757.056148,9
144490,CCN[N]C1=[SH]NC=C1,-1.9458,99.48,-0.17298,-0.01967,0.15331,0.144248,34.651,-758.206135,-758.19664,-758.195696,-758.241566,9
144491,CC(=N)Nc1ccns1,-0.7134,91.81,-0.22513,-0.0306,0.19453,0.12235,29.643,-757.071777,-757.064108,-757.063164,-757.104564,9
144492,CC(=NN)c1ccns1,3.8307,95.03,-0.21697,-0.04988,0.16709,0.121752,32.244,-757.049981,-757.041224,-757.04028,-757.084266,9
144493,CC(=N)Nc1ccsc1,0.7162,93.32,-0.21164,-0.01715,0.19449,0.133476,33.171,-741.024092,-741.015155,-741.014211,-741.058717,9
144494,CC(=NN)c1ccsc1,1.5427,97.96,-0.19962,-0.02338,0.17624,0.133338,33.38,-740.994642,-740.985746,-740.984802,-741.029074,9
144495,CC=NNc1ccsn1,-2.1991,99.31,-0.20057,-0.01669,0.18388,0.120575,32.216,-757.050294,-757.041391,-757.040447,-757.08526,9
144496,CC(=N)Nc1ccsn1,1.6849,92.18,-0.21904,-0.03306,0.18598,0.12259,31.346,-757.079347,-757.070878,-757.069934,-757.114962,9
144497,CC(=NN)c1ccsn1,-1.2711,94.56,-0.212,-0.03728,0.17472,0.121455,32.29,-757.042879,-757.034181,-757.033237,-757.07716,9
144498,CCNNc1ccsn1,-1.0581,90.18,-0.20875,-0.01845,0.1903,0.145689,33.458,-758.233969,-758.224833,-758.223889,-758.269136,9
144499,CC(=N)Nc1cncs1,-0.4682,92.52,-0.21206,-0.02706,0.185,0.121872,29.972,-757.071967,-757.064179,-757.063235,-757.104854,9
144500,CC(=NN)c1cncs1,2.8927,95.21,-0.21001,-0.04364,0.16637,0.121916,32.248,-757.053104,-757.044352,-757.043408,-757.087312,9
144501,CC(=N)Nc1cnsc1,0.7158,88.95,-0.22453,-0.03881,0.18572,0.121738,31.992,-757.073527,-757.064748,-757.063804,-757.108137,9
144502,CC(=NN)c1cnsc1,-3.3122,94.58,-0.21211,-0.03319,0.17892,0.121693,32.25,-757.047676,-757.038912,-757.037968,-757.08216,9
144503,CC(=N)Nc1cscn1,2.385,91.47,-0.21156,-0.03155,0.18001,0.122538,31.542,-757.082155,-757.073687,-757.072743,-757.11662,9
144504,CC(=NN)c1cscn1,-0.9051,95.81,-0.20582,-0.02766,0.17816,0.121543,32.389,-757.048286,-757.039523,-757.038578,-757.08272,9
144505,CC(=N)Nc1nccs1,-2.6666,92.59,-0.21638,-0.02289,0.19349,0.122092,31.956,-757.083513,-757.074811,-757.073867,-757.11849,9
144506,CC(=NN)c1nccs1,1.3656,96.52,-0.20837,-0.04491,0.16346,0.121807,32.328,-757.058937,-757.050235,-757.049291,-757.092881,9
144507,C[CH][N][N]C1=[SH]C=CN1,-2.1405,102.19,-0.18502,-0.00844,0.17658,0.120476,32.812,-757.047714,-757.03871,-757.037766,-757.082161,9
144508,CC(=N)[N]C1=[SH]C=CN1,4.573,91.92,-0.2063,-0.01759,0.18871,0.121511,32.501,-757.07514,-757.06627,-757.065326,-757.109725,9
144509,CCN[N]C1=[SH]C=CN1,-1.6634,95.32,-0.17864,0.01691,0.19555,0.144668,34.673,-758.228268,-758.218752,-758.217808,-758.264109,9
144510,C[CH][N][N]C1=[SH]C=CO1,-1.191,95.86,-0.20613,-0.01977,0.18636,0.108034,31.274,-776.913785,-776.905093,-776.904149,-776.948083,9
144511,CCN[N]C1=[SH]C=CO1,-1.5688,90.57,-0.18999,0.00684,0.19683,0.132157,33.269,-778.09636,-778.087146,-778.086202,-778.132075,9
144512,C=CN(N=CC)C(N)=S,-1.2329,102.1,-0.21199,-0.0452,0.16679,0.142443,37.377,-758.219223,-758.208696,-758.207752,-758.255846,9
144513,C=CN(C(C)=N)C(N)=S,-2.0427,98.15,-0.21439,-0.03607,0.17832,0.143974,36.796,-758.255288,-758.245156,-758.244211,-758.290824,9
144514,CC=NN(CC)C(N)=S,-5.2541,104.61,-0.20097,-0.02682,0.17415,0.166777,38.898,-759.448555,-759.43773,-759.436786,-759.484871,9
144515,CCN(C(N)=S)N(C)C,4.5727,97.96,-0.19629,-0.00138,0.19491,0.190239,40.972,-760.615412,-760.604111,-760.603166,-760.652006,9
144516,C=CN(NCC)C(N)=S,0.3857,101.37,-0.1921,-0.02551,0.16659,0.167393,38.682,-759.411532,-759.400838,-759.399894,-759.448172,9
144517,CCNN(CC)C(N)=S,1.6134,98.65,-0.20383,-0.00181,0.20202,0.19127,40.397,-760.630711,-760.619448,-760.618503,-760.668169,9
144518,C=NN(CC)C(=S)NC,1.6816,99.92,-0.20286,-0.02874,0.17412,0.166334,38.527,-759.414883,-759.403801,-759.402857,-759.452272,9
144519,CCN(NC)C(=S)NC,3.5522,99.43,-0.19102,0.01688,0.2079,0.190736,40.316,-760.62598,-760.614439,-760.613495,-760.663727,9
144520,CCNN(C)C(=S)NC,-4.8887,99.85,-0.19462,0.00733,0.20195,0.190255,40.878,-760.61879,-760.60696,-760.606016,-760.656976,9
144521,C#CC(C)=NNC(N)=S,1.5993,106.4,-0.20123,-0.05063,0.1506,0.117954,35.529,-756.999709,-756.989678,-756.988734,-757.03586,9
144522,C=CC(C)NNC(N)=S,-1.8056,95.93,-0.19247,0.00232,0.19479,0.16707,39.286,-759.415461,-759.404606,-759.403662,-759.45255,9
144523,C#CC(C)NNC(N)=S,-2.5355,93.21,-0.19544,-0.00343,0.19201,0.14307,38.438,-758.180211,-758.16952,-758.168576,-758.217702,9
144524,C[CH][N][N][CH]S(C)(=O)=O,-4.5771,90.27,-0.26039,-0.06543,0.19496,0.126968,36.661,-815.189978,-815.179246,-815.178302,-815.227345,9
144525,CC=NN(C)S(C)(=O)=O,0.3289,84.38,-0.2316,-0.00816,0.22344,0.150589,39.026,-816.386316,-816.375193,-816.374249,-816.423753,9
144526,CC=NNCS(C)(=O)=O,-0.9,88.69,-0.22382,0.00692,0.23074,0.15102,38.548,-816.387414,-816.376339,-816.375395,-816.425301,9
144527,CC(=N)NCS(C)(=O)=O,-1.9602,82.17,-0.23748,0.02307,0.26055,0.152278,38.652,-816.427238,-816.416245,-816.415301,-816.464929,9
144528,C=NN=C(C)S(C)(=O)=O,-3.4636,84.69,-0.26143,-0.05319,0.20824,0.126973,36.935,-815.189736,-815.178927,-815.177983,-815.227031,9
144529,C=NNC(C)S(C)(=O)=O,-3.061,84.68,-0.2337,-0.0125,0.2212,0.151346,38.772,-816.391235,-816.380374,-816.37943,-816.427634,9
144530,C=NN(CC)S(C)(=O)=O,-1.2098,82.27,-0.24567,-0.02787,0.2178,0.151396,38.241,-816.382477,-816.371663,-816.370719,-816.419339,9
144531,CCN(NC)S(C)(=O)=O,-1.5545,83.0,-0.24896,0.05863,0.30759,0.175568,40.425,-817.582011,-817.570676,-817.569732,-817.619161,9
144532,CCNN=CS(C)(=O)=O,5.1066,86.3,-0.23905,-0.02283,0.21622,0.151729,38.719,-816.384176,-816.373061,-816.372116,-816.422645,9
144533,CCNN(C)S(C)(=O)=O,-1.761,83.34,-0.24734,0.05873,0.30607,0.175465,40.461,-817.582323,-817.570879,-817.569935,-817.619678,9
144534,CC=NNC(=S)N1CC1,-0.8704,100.0,-0.21069,-0.03979,0.1709,0.143873,34.603,-758.198319,-758.188429,-758.187485,-758.234707,9
144535,CC(=N)NC(=S)N1CC1,-3.3108,97.29,-0.20754,-0.02567,0.18187,0.144287,32.752,-758.229646,-758.220451,-758.219507,-758.264887,9
144536,CCN(N)C(=S)N1CC1,-1.0938,96.92,-0.19732,-0.00732,0.19,0.168137,36.842,-759.389141,-759.378891,-759.377947,-759.425027,9
144537,CCNNC(=S)N1CC1,0.2902,96.48,-0.21071,-0.01879,0.19192,0.168348,36.3,-759.392403,-759.382235,-759.38129,-759.428876,9
144538,CC=NNC(=S)N(C)C,0.1029,106.71,-0.18901,-0.01888,0.17013,0.165424,38.883,-759.423839,-759.412401,-759.411457,-759.461792,9
144539,[CH2]C=NC(=S)NN=CC,0.1418,107.43,-0.21094,-0.03542,0.17552,0.142981,36.889,-758.226335,-758.215713,-758.214768,-758.263705,9
144540,[CH2]C=NC(=S)NC(C)=N,1.6498,102.99,-0.21768,-0.0439,0.17378,0.144165,36.506,-758.266204,-758.255891,-758.254946,-758.302719,9
144541,CCN(N)C(=S)N(C)C,0.2951,98.9,-0.20302,-0.01463,0.18839,0.190916,40.494,-760.612863,-760.601441,-760.600497,-760.650088,9
144542,[CH2]C=NC(=S)N(N)CC,1.9082,103.28,-0.2066,-0.01758,0.18902,0.167703,38.719,-759.420758,-759.409667,-759.408723,-759.459416,9
144543,CCNNC(=S)N(C)C,-2.0305,100.42,-0.20298,0.00278,0.20576,0.190733,40.275,-760.62022,-760.608604,-760.607659,-760.658259,9
144544,[CH2]C=NC(=S)NNCC,2.574,99.76,-0.19567,-0.01816,0.17751,0.167462,38.532,-759.40626,-759.395413,-759.394469,-759.443643,9
144545,CCNNC(=S)NCC,1.2749,99.66,-0.20632,0.0026,0.20892,0.191061,40.517,-760.630737,-760.619184,-760.61824,-760.668966,9
144546,C[CH][N][N][CH]S(=O)(=O)O,-6.7612,82.33,-0.28196,-0.08379,0.19817,0.104179,34.28,-851.129907,-851.119988,-851.119044,-851.166318,9
144547,CC=NNCS(=O)(=O)O,5.473,77.62,-0.24859,-0.03054,0.21805,0.129173,35.751,-852.339297,-852.329334,-852.32839,-852.374847,9
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144549,[CH2][N]N=C(C)S(=O)(=O)O,-5.5833,78.41,-0.27849,-0.08383,0.19466,0.104264,34.319,-851.130311,-851.120396,-851.119452,-851.166737,9
144550,C=NNC(C)S(=O)(=O)O,-4.6898,76.22,-0.25346,-0.03752,0.21594,0.128989,36.136,-852.334778,-852.324824,-852.32388,-852.36985,9
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144553,CC(=N)NOS(C)(=O)=O,-2.3452,74.54,-0.25397,0.0034,0.25737,0.128064,36.711,-852.315459,-852.305018,-852.304074,-852.352152,9
144554,C=CS(=O)(=O)NN=CC,-2.837,84.41,-0.25539,-0.02835,0.22704,0.128034,36.42,-815.177571,-815.167239,-815.166294,-815.213831,9
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144557,C#CS(=O)(=O)NC(C)=N,1.0029,75.93,-0.27534,-0.03454,0.2408,0.10593,35.146,-813.972006,-813.962103,-813.961159,-814.007772,9
144558,C=CS(=O)(=O)N(N)CC,2.1737,82.69,-0.25687,-0.02512,0.23175,0.152896,38.358,-816.369556,-816.358925,-816.357981,-816.405785,9
144559,C#CS(=O)(=O)N(N)CC,2.6659,79.58,-0.2651,-0.01403,0.25107,0.129159,37.515,-815.123244,-815.11278,-815.111835,-815.159272,9
144560,CCN(N)S(=O)(=O)CC,0.0401,82.56,-0.25675,0.05631,0.31306,0.176488,40.434,-817.588508,-817.577204,-817.57626,-817.625913,9
144561,C=CS(=O)(=O)NNCC,1.7987,81.62,-0.25245,-0.03003,0.22242,0.153091,37.861,-816.370015,-816.359381,-816.358437,-816.406703,9
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144568,CC=NNS(=O)(=O)CO,-4.9911,79.02,-0.26072,-0.0285,0.23222,0.128417,36.708,-852.317713,-852.307341,-852.306397,-852.353661,9
144569,CC(=N)NS(=O)(=O)C=O,2.1071,72.45,-0.27791,-0.08851,0.1894,0.104925,34.796,-851.153508,-851.143282,-851.142338,-851.190177,9
144570,CC(=N)NS(=O)(=O)CO,-1.3189,74.5,-0.27313,0.00255,0.27568,0.129629,36.633,-852.354736,-852.344417,-852.343473,-852.391212,9
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144572,CCNNS(=O)(=O)C=O,3.2696,75.24,-0.26195,-0.07333,0.18862,0.128469,36.329,-852.30751,-852.296907,-852.295962,-852.344744,9
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144574,CCN(N)S(=O)(=O)OC,2.1276,75.73,-0.26906,0.0529,0.32196,0.152982,38.471,-853.513409,-853.502439,-853.501495,-853.550417,9
144575,CCNNS(=O)(=O)OC,-2.3506,74.56,-0.25488,0.05085,0.30573,0.153538,37.605,-853.517405,-853.506707,-853.505763,-853.554234,9
144576,CC(=NO)c1cccs1,0.1779,93.9,-0.21249,-0.0397,0.17279,0.120442,32.713,-760.863706,-760.854684,-760.85374,-760.899212,9
144577,CC(=NO)c1ccns1,2.2755,88.56,-0.23712,-0.05834,0.17878,0.108897,31.439,-776.914491,-776.905657,-776.904713,-776.949951,9
144578,CC(=NO)c1ccsc1,0.2307,92.31,-0.21498,-0.03066,0.18432,0.120413,30.726,-760.860767,-760.85273,-760.851786,-760.893897,9
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144581,CC(=NO)c1cnsc1,-2.0792,87.75,-0.23056,-0.0458,0.18476,0.108889,31.445,-776.911897,-776.903159,-776.902215,-776.946922,9
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144584,CCN(OC)C(=S)NC,-1.7529,96.33,-0.19983,0.00609,0.20592,0.177269,39.888,-780.480965,-780.469366,-780.468422,-780.519054,9
144585,CC=NOCS(C)(=O)=O,-1.7641,83.67,-0.26023,-0.00865,0.25158,0.138002,35.725,-836.244507,-836.234294,-836.23335,-836.280797,9
144586,CCN(OC)S(C)(=O)=O,-2.3287,80.18,-0.26008,0.05728,0.31736,0.162568,39.688,-837.442126,-837.431001,-837.430057,-837.478404,9
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144588,CCN(O)C(=S)N(C)C,-0.9923,95.84,-0.21786,-0.02031,0.19755,0.177529,39.592,-780.476109,-780.465012,-780.464068,-780.512807,9
144589,[CH2]C=NC(=S)N(O)CC,0.9349,100.38,-0.21674,-0.01859,0.19815,0.154016,38.082,-779.284238,-779.273461,-779.272517,-779.321544,9
144590,CC=NOCS(N)(=O)=O,1.0042,78.44,-0.25205,-0.00487,0.24718,0.127687,37.191,-852.302945,-852.292328,-852.291384,-852.340108,9
144591,CCN(OC)S(N)(=O)=O,0.5158,75.62,-0.26316,0.05009,0.31325,0.151677,39.191,-853.49342,-853.482407,-853.481463,-853.529908,9
144592,C=CS(=O)(=O)O[N][CH]C,1.0286,81.81,-0.2751,-0.04262,0.23248,0.115384,35.466,-835.046499,-835.036251,-835.035307,-835.083041,9
144593,C#CS(=O)(=O)O[N][CH]C,1.7055,78.73,-0.28561,-0.03324,0.25237,0.091757,34.46,-833.798957,-833.788955,-833.788011,-833.835127,9
144594,C=CS(=O)(=O)C(C)=NO,1.7091,79.35,-0.2731,-0.03766,0.23544,0.115869,34.289,-835.040388,-835.03075,-835.029806,-835.075888,9
144595,C#CS(=O)(=O)C(C)=NO,2.0098,76.71,-0.28543,-0.05739,0.22804,0.092476,35.208,-833.792645,-833.782487,-833.781543,-833.82903,9
144596,C=CS(=O)(=O)N(O)CC,0.9871,79.62,-0.25656,-0.04033,0.21623,0.139709,37.984,-836.23279,-836.222166,-836.221222,-836.268913,9
144597,C#CS(=O)(=O)N(O)CC,0.7806,76.56,-0.27046,-0.02813,0.24233,0.115999,36.983,-834.983351,-834.972976,-834.972032,-835.019112,9
144598,CCN(O)S(=O)(=O)CC,-1.7804,79.63,-0.25369,0.05078,0.30447,0.163113,40.042,-837.448582,-837.437324,-837.43638,-837.485492,9
144599,C[CH][N]OS(=O)(=O)CN,3.1532,79.17,-0.25678,-0.02271,0.23407,0.128443,36.86,-852.313432,-852.302786,-852.301841,-852.350419,9
144600,CCN(O)S(=O)(=O)CN,1.6409,76.93,-0.241,0.03776,0.27876,0.152588,39.457,-853.495967,-853.484965,-853.484021,-853.532307,9
144601,CCN(O)S(=O)(=O)NC,1.3509,75.57,-0.2463,0.04961,0.29591,0.152075,39.424,-853.496836,-853.485758,-853.484814,-853.533177,9
144602,C=CC(C)NS(C)(=O)=O,-2.4552,82.89,-0.26179,0.00097,0.26276,0.164132,39.142,-800.356232,-800.345597,-800.344653,-800.392173,9
144603,C#CC(C)NS(C)(=O)=O,-2.1542,81.05,-0.26929,0.0287,0.29799,0.139719,38.685,-799.127381,-799.116656,-799.115712,-799.163993,9
144604,CC(C#N)NS(C)(=O)=O,1.5741,75.01,-0.29554,0.01639,0.31193,0.129754,36.408,-815.228628,-815.218463,-815.217518,-815.26415,9
144605,CC(C=O)NS(C)(=O)=O,1.0831,74.71,-0.25069,-0.02567,0.22502,0.139805,37.482,-836.305703,-836.295204,-836.29426,-836.341691,9
144606,CC(=NO)NS(C)(=O)=O,-2.3986,75.09,-0.23346,0.00421,0.23767,0.1279,38.061,-852.32016,-852.309332,-852.308388,-852.356829,9
144607,C=CC(C)NS(N)(=O)=O,2.1949,78.43,-0.25534,0.0129,0.26824,0.153317,38.596,-816.407252,-816.396773,-816.395829,-816.443072,9
144608,C#CC(C)NS(N)(=O)=O,3.2765,75.43,-0.26704,0.02948,0.29652,0.129485,37.83,-815.176196,-815.165905,-815.164961,-815.211616,9
144609,CC(C#N)NS(N)(=O)=O,0.6156,71.36,-0.28578,0.01183,0.29761,0.118695,36.043,-831.287181,-831.277013,-831.276069,-831.323312,9
144610,CC(C=O)NS(N)(=O)=O,-3.9235,71.13,-0.26031,-0.04703,0.21328,0.129492,36.543,-852.363161,-852.353044,-852.3521,-852.398535,9
144611,C=CNS(=O)(=O)C1CC1,0.2177,83.59,-0.2333,0.01627,0.24957,0.142074,35.556,-799.142175,-799.132444,-799.1315,-799.177847,9
144612,CCNS(=O)(=O)C1CC1,0.5047,81.69,-0.26898,0.06174,0.33072,0.16575,37.203,-800.347205,-800.337029,-800.336085,-800.383271,9
144613,C=CNS(=O)(=O)C1CN1,0.5258,80.08,-0.22909,0.0207,0.24979,0.1306,34.829,-815.177923,-815.168253,-815.167308,-815.213528,9
144614,CCNS(=O)(=O)C1CN1,1.4391,78.46,-0.2653,0.05262,0.31792,0.154372,36.431,-816.385318,-816.375254,-816.37431,-816.421076,9
144615,C=CNS(=O)(=O)C1CO1,1.5183,76.89,-0.24096,0.00994,0.2509,0.11764,34.104,-835.05421,-835.0445560000001,-835.043612,-835.090285,9
144616,CCNS(=O)(=O)C1CO1,1.6846,74.9,-0.27817,0.04626,0.32443,0.141629,35.573,-836.263591,-836.253572,-836.252628,-836.299595,9
144617,C#CCS(=O)(=O)NC=C,-0.0387,81.35,-0.24192,0.00139,0.24331,0.116708,36.24,-797.917744,-797.907611,-797.906667,-797.953887,9
144618,CC=CS(=O)(=O)NCC,-0.8955,88.18,-0.25389,-0.01555,0.23834,0.164166,39.091,-800.363268,-800.352205,-800.351261,-800.400737,9
144619,C=C(C)S(=O)(=O)NCC,-1.7375,84.61,-0.26516,-0.02011,0.24505,0.164222,39.12,-800.363748,-800.352797,-800.351853,-800.400744,9
144620,CCNS(=O)(=O)C(C)C,1.0441,86.04,-0.26964,0.0558,0.32544,0.187505,41.294,-801.575127,-801.563596,-801.562652,-801.612651,9
144621,CC#CS(=O)(=O)NCC,1.0842,85.81,-0.27057,-0.00422,0.26635,0.141012,37.667,-799.127242,-799.11617,-799.115225,-799.165875,9
144622,C=CCS(=O)(=O)NCC,0.1047,84.8,-0.2682,-0.01096,0.25724,0.164479,38.562,-800.359725,-800.348836,-800.347892,-800.397125,9
144623,C#CCS(=O)(=O)NCC,2.1145,83.51,-0.26571,0.01765,0.28336,0.140163,38.099,-799.122677,-799.111881,-799.110937,-799.159977,9
144624,C=CNS(=O)(=O)CC#N,4.9798,78.98,-0.25695,-0.02206,0.23489,0.10625,34.322,-814.017773,-814.00791,-814.006966,-814.054136,9
144625,CCNS(=O)(=O)C=CN,2.8238,85.82,-0.2273,0.00248,0.22978,0.153886,38.749,-816.418104,-816.407227,-816.406283,-816.45525,9
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144628,CCNS(=O)(=O)CCN,0.7485,81.43,-0.23703,0.05975,0.29678,0.177708,39.66,-817.615488,-817.604502,-817.603558,-817.652538,9
144629,C=CNS(=O)(=O)CC=O,3.1329,78.85,-0.24905,-0.05309,0.19596,0.11667,35.112,-835.093237,-835.083079,-835.082135,-835.130151,9
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144633,CCNS(=O)(=O)CCO,-2.6754,78.84,-0.27259,0.04939,0.32198,0.165024,38.627,-837.497177,-837.486397,-837.485453,-837.534268,9
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144635,CCNS(=O)(=O)C=NO,-0.0301,76.54,-0.28153,-0.03844,0.24309,0.129034,36.761,-852.298652,-852.288169,-852.287225,-852.335209,9
144636,CCNS(=O)(=O)C(N)=O,4.8888,74.05,-0.26529,-0.01232,0.25297,0.129851,37.08,-852.377742,-852.367123,-852.366179,-852.414867,9
144637,CCNS(=O)(=O)COC,0.2398,79.36,-0.25736,0.05587,0.31323,0.164249,38.895,-837.482745,-837.471566,-837.470622,-837.520238,9
144638,C=CNS(=O)(=O)N1CC1,-0.3689,79.45,-0.2381,0.01423,0.25233,0.130722,34.353,-815.181968,-815.172542,-815.171598,-815.21717,9
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144640,CCNS(=O)(=O)N1CC1,0.5309,79.54,-0.26884,0.06166,0.3305,0.154288,36.063,-816.391054,-816.38105,-816.380106,-816.427076,9
144641,C=CNS(=O)(=O)NC=C,-0.0009,82.62,-0.2296,0.00581,0.23541,0.129628,36.453,-815.20476,-815.194583,-815.193639,-815.24118,9
144642,CC(N)S(=O)(=O)N(C)C,0.2845,82.46,-0.24618,0.06082,0.307,0.1765,40.866,-817.611097,-817.599753,-817.598809,-817.647374,9
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144644,CCNS(=O)(=O)N(C)C,-1.1127,81.74,-0.23816,0.05404,0.2922,0.17639,40.11,-817.611169,-817.599806,-817.598862,-817.648534,9
144645,C=CNS(=O)(=O)NCC,1.8078,82.24,-0.23064,0.02065,0.25129,0.153405,38.048,-816.41292,-816.402228,-816.401284,-816.450075,9
144646,CCNS(=O)(=O)NCC,0.4467,82.3,-0.2529,0.05963,0.31253,0.177039,39.671,-817.620293,-817.609022,-817.608078,-817.658339,9
144647,C=CNS(=O)(=O)NC=O,-3.6244,73.88,-0.25061,-0.01232,0.23829,0.105709,34.543,-851.158576,-851.148531,-851.147587,-851.1954,9
144648,CC(N)S(=O)(=O)N(C)O,1.8162,76.01,-0.24176,0.05166,0.29342,0.151939,40.216,-853.492001,-853.480904,-853.479959,-853.527838,9
144649,CC(N)S(=O)(=O)NC=O,1.3148,72.84,-0.2589,-0.01206,0.24684,0.12974,37.082,-852.370523,-852.360118,-852.359173,-852.406046,9
144650,CCNS(=O)(=O)N(C)O,3.2211,75.47,-0.24706,0.0539,0.30096,0.151958,39.486,-853.493958,-853.482874,-853.48193,-853.530878,9
144651,CCNS(=O)(=O)NC=O,-1.2595,72.1,-0.27805,-0.01372,0.26433,0.130181,35.634,-852.378659,-852.368449,-852.367505,-852.415031,9
144652,CCNS(=O)(=O)NOC,-0.2415,76.38,-0.26619,0.04793,0.31412,0.152204,38.372,-853.486885,-853.475806,-853.474862,-853.524547,9
144653,C=COS(=O)(=O)C(C)N,-1.1463,78.17,-0.24738,0.02183,0.26921,0.140521,37.894,-836.290475,-836.279899,-836.278955,-836.326549,9
144654,CCNS(=O)(=O)OCC,0.8296,78.81,-0.26926,0.06058,0.32984,0.164765,38.365,-837.50511,-837.49409,-837.493146,-837.543043,9
144655,[CH2][N]OS(=O)(=O)NC=C,0.0049,76.0,-0.23963,-0.036,0.20363,0.104865,34.362,-851.096061,-851.086308,-851.085364,-851.131749,9
144656,[CH2][N]OS(=O)(=O)C(C)N,1.1115,77.2,-0.26039,-0.02452,0.23587,0.127701,37.253,-852.297876,-852.287202,-852.286258,-852.334397,9
144657,C=NOS(=O)(=O)NCC,0.4809,76.07,-0.27166,-0.03089,0.24077,0.128469,36.126,-852.305397,-852.295035,-852.294091,-852.342056,9
144658,CC(=O)c1ccc(C)s1,3.1232,95.08,-0.23574,-0.05626,0.17948,0.131423,33.625,-744.872284,-744.86282,-744.861876,-744.907529,9
144659,Cc1ccc(C(C)O)s1,-0.7938,94.89,-0.21313,-0.00253,0.2106,0.154766,36.22,-746.044242,-746.03429,-746.033346,-746.07994,9
144660,CCOc1ccc(C)s1,-0.5111,96.47,-0.19193,0.01145,0.20338,0.154655,35.568,-746.036141,-746.026131,-746.025187,-746.072524,9
144661,Cc1csc(C(C)O)c1,-0.9388,93.99,-0.21667,-0.00025,0.21642,0.154751,36.337,-746.043111,-746.033176,-746.032232,-746.078798,9
144662,CCOc1cc(C)cs1,-0.5953,94.77,-0.20028,0.00848,0.20876,0.154723,35.592,-746.034855,-746.025037,-746.024092,-746.071144,9
144663,CC(=O)c1cc(Cl)c[nH]1,1.0424,85.52,-0.23089,-0.04671,0.18418,0.110437,30.898,-822.331408,-822.322852,-822.321908,-822.365557,9
144664,CC(O)c1cc(Cl)c[nH]1,-3.9535,84.25,-0.20581,0.03052,0.23633,0.133526,33.726,-823.502078,-823.492872,-823.491928,-823.537294,9
144665,CCOc1cc(Cl)c[nH]1,-3.0223,83.45,-0.19016,0.04722,0.23738,0.133809,33.007,-823.497591,-823.488535,-823.487591,-823.532515,9
144666,CC(=O)c1cc(Cl)co1,-0.3552,80.91,-0.24795,-0.06155,0.1864,0.097651,29.587,-842.197185,-842.188807,-842.187863,-842.231411,9
144667,CC(O)c1cc(Cl)co1,2.3665,80.31,-0.22831,0.00152,0.22983,0.121097,32.24,-843.369634,-843.360722,-843.359777,-843.404297,9
144668,CCOc1cc(Cl)co1,-2.7389,81.36,-0.20418,0.02263,0.22681,0.120942,31.617,-843.367041,-843.358066,-843.357121,-843.402738,9
144669,CC(=O)c1cc(Cl)cs1,1.0785,94.81,-0.24914,-0.0721,0.17704,0.094496,31.378,-1165.183416,-1165.174577,-1165.173632,-1165.218386,9
144670,CC(O)c1cc(Cl)cs1,-2.9525,94.79,-0.22949,-0.01871,0.21078,0.117781,34.13,-1166.354918,-1166.345491,-1166.344547,-1166.390851,9
144671,CCOc1cc(Cl)cs1,2.2469,95.11,-0.21212,-0.00552,0.2066,0.118132,33.259,-1166.347159,-1166.337979,-1166.337035,-1166.382597,9
144672,CC(=O)c1ccc(N)s1,-5.2701,94.56,-0.19853,-0.03836,0.16017,0.119581,32.609,-760.919198,-760.910188,-760.909244,-760.953559,9
144673,CC(O)c1ccc(N)s1,0.1796,92.19,-0.18603,0.00944,0.19547,0.143838,36.198,-762.088632,-762.078844,-762.0779,-762.123875,9
144674,CCOc1ccc(N)s1,0.116,92.78,-0.17664,0.01977,0.19641,0.143957,35.346,-762.079493,-762.069785,-762.068841,-762.114723,9
144675,CC(=O)c1cc(C)ns1,0.8443,88.4,-0.25831,-0.07552,0.18279,0.119593,32.604,-760.923488,-760.914219,-760.913275,-760.958621,9
144676,Cc1cc(C(C)O)sn1,2.2496,89.7,-0.24071,-0.01694,0.22377,0.143018,35.183,-762.099605,-762.089839,-762.088895,-762.135217,9
144677,CCOc1cc(C)ns1,-2.3759,91.59,-0.22756,-0.00377,0.22379,0.143202,34.362,-762.094302,-762.084631,-762.083686,-762.129919,9
144678,CC(=O)c1ccc(O)s1,-1.7735,88.21,-0.22297,-0.05236,0.17061,0.10823,32.348,-780.796588,-780.787622,-780.786677,-780.830874,9
144679,CC(O)c1ccc(O)s1,1.0935,86.7,-0.20052,0.00328,0.2038,0.131127,35.304,-781.962747,-781.952991,-781.952047,-781.998254,9
144680,CCOc1ccc(O)s1,1.3636,88.05,-0.18115,0.00178,0.18293,0.130549,30.792,-781.953642,-781.945357,-781.944412,-781.987304,9
144681,CC(=O)c1cc(C)sn1,2.6351,88.58,-0.25011,-0.06232,0.18779,0.119662,32.611,-760.924238,-760.914912,-760.913967,-760.959694,9
144682,Cc1cc(C(C)O)ns1,0.4646,89.51,-0.24258,-0.02199,0.22059,0.143081,35.219,-762.099503,-762.089646,-762.088702,-762.13576,9
144683,CCOc1cc(C)sn1,-0.4783,91.11,-0.22272,-0.01352,0.2092,0.143524,34.179,-762.103934,-762.094259,-762.093315,-762.139831,9
144684,CC(=O)c1cc(N)cs1,3.3081,91.32,-0.199,-0.05147,0.14753,0.119646,32.602,-760.917268,-760.90831,-760.907365,-760.951694,9
144685,CC(O)c1cc(N)cs1,-0.092,90.93,-0.19022,0.00415,0.19437,0.14401,36.114,-762.090342,-762.080682,-762.079738,-762.125353,9
144686,CCOc1cc(N)cs1,-0.3577,90.82,-0.18148,0.01944,0.20092,0.144227,35.364,-762.081423,-762.071904,-762.07096,-762.1165,9
144687,CC(=O)c1cc(N)ns1,-1.9356,85.4,-0.21425,-0.06858,0.14567,0.108225,31.216,-776.975505,-776.966844,-776.9659,-777.009661,9
144688,CC(O)c1cc(N)ns1,-2.0364,86.23,-0.20879,-0.01065,0.19814,0.132697,34.867,-778.151308,-778.141884,-778.14094,-778.186613,9
144689,CCOc1cc(N)ns1,2.3926,86.64,-0.20556,0.0054,0.21096,0.133108,33.864,-778.145185,-778.136025,-778.135081,-778.179846,9
144690,CCOc1cc(N)sn1,-0.2672,87.0,-0.20861,0.00107,0.20968,0.132721,34.196,-778.142758,-778.133448,-778.132504,-778.177744,9
144691,CC(=O)C1=CC([NH])=[SH]N1,1.7395,89.76,-0.20487,-0.07494,0.12993,0.107542,31.197,-776.939726,-776.931124,-776.93018,-776.973815,9
144692,CC(O)C1=CC([NH])=[SH]N1,3.7285,89.88,-0.20514,-0.02094,0.1842,0.131968,34.789,-778.121735,-778.112339,-778.111395,-778.156508,9
144693,CC(=O)c1cc(O)cs1,-2.3954,86.23,-0.22842,-0.0597,0.16872,0.108173,32.344,-780.795057,-780.786178,-780.785234,-780.829398,9
144694,CC(O)c1cc(O)cs1,0.355,86.27,-0.2053,-0.00064,0.20466,0.131533,34.992,-781.96832,-781.958924,-781.95798,-782.003172,9
144695,CCOc1cc(O)cs1,0.5441,87.73,-0.19415,0.01522,0.20937,0.131414,34.406,-781.961054,-781.951616,-781.950672,-781.996287,9
144696,C=COC1CCS1(=O)=O,0.9003,80.4,-0.24142,0.0129,0.25432,0.130273,33.481,-819.017786,-819.008609,-819.007665,-819.052602,9
144697,CC(=O)C1CCS1(=O)=O,-0.2155,76.49,-0.25902,-0.04551,0.21351,0.130094,33.763,-819.054442,-819.045079,-819.044135,-819.08968,9
144698,CC(O)C1CCS1(=O)=O,-1.1796,78.36,-0.2731,0.04156,0.31466,0.154256,35.577,-820.242888,-820.233347,-820.232403,-820.277908,9
144699,CCOC1CCS1(=O)=O,1.1445,80.44,-0.25303,0.0399,0.29293,0.153357,35.379,-820.232674,-820.222675,-820.221731,-820.269603,9
144700,CC(=O)c1ccsc1C,-1.0426,92.17,-0.2352,-0.04352,0.19168,0.13165,33.523,-744.87063,-744.861445,-744.860501,-744.905146,9
144701,Cc1sccc1C(C)O,-1.6257,93.0,-0.21703,-0.00106,0.21597,0.154742,36.27,-746.042351,-746.032435,-746.031491,-746.078038,9
144702,CCOc1ccsc1C,1.5403,95.01,-0.19827,-0.0017,0.19657,0.154847,35.415,-746.037884,-746.027909,-746.026965,-746.074472,9
144703,CC(=O)c1ccsc1N,1.3438,90.45,-0.19716,-0.02645,0.17071,0.120097,31.746,-760.928649,-760.9202,-760.919256,-760.96207,9
144704,CC(O)c1ccsc1N,1.995,89.94,-0.1841,0.01075,0.19485,0.144564,35.721,-762.091311,-762.081983,-762.081039,-762.125483,9
144705,CCOc1ccsc1N,-1.3682,91.68,-0.16195,0.01807,0.18002,0.142484,34.863,-762.077914,-762.068115,-762.067171,-762.114218,9
144706,CC(=O)c1ccsc1O,-2.8761,84.94,-0.22537,-0.03486,0.19051,0.108266,32.42,-780.79205,-780.783196,-780.782252,-780.826045,9
144707,CC(O)c1ccsc1O,3.1659,85.45,-0.19653,0.00957,0.2061,0.132312,34.044,-781.971809,-781.9629,-781.961955,-782.005845,9
144708,CCOc1ccsc1O,-0.0611,86.51,-0.18883,0.00344,0.19227,0.130732,30.733,-781.952699,-781.944509,-781.943565,-781.986085,9
144709,CC(=O)C1CN1C(N)=S,5.7447,89.31,-0.20317,-0.04521,0.15796,0.131447,35.122,-778.128999,-778.119067,-778.118123,-778.165141,9
144710,CC(O)C1CN1C(N)=S,-5.438,92.15,-0.20229,-0.01349,0.1888,0.155401,37.321,-779.311219,-779.300921,-779.299977,-779.347481,9
144711,CC(=O)c1cnc(C)s1,1.9256,89.89,-0.25083,-0.06673,0.1841,0.119641,32.645,-760.928573,-760.919171,-760.918226,-760.964411,9
144712,Cc1ncc(C(C)O)s1,1.4357,90.31,-0.22831,-0.01646,0.21185,0.143111,35.313,-762.101703,-762.091773,-762.090828,-762.137795,9
144713,CCOc1cnc(C)s1,1.5481,92.27,-0.21163,-0.00579,0.20584,0.143385,34.366,-762.094789,-762.085076,-762.084131,-762.130432,9
144714,CC(=O)c1cnc(N)s1,3.5619,88.53,-0.22148,-0.05096,0.17052,0.10919,32.588,-776.982951,-776.973961,-776.973017,-777.017218,9
144715,CC(O)c1cnc(N)s1,-1.705,87.35,-0.20726,-0.00407,0.20319,0.132993,34.864,-778.154887,-778.145508,-778.144563,-778.189478,9
144716,CCOc1cnc(N)s1,-0.3963,88.9,-0.19955,0.00279,0.20234,0.132413,34.277,-778.143933,-778.13438,-778.133436,-778.179746,9
144717,CC(=O)C1CNC(=S)N1,-3.2538,86.91,-0.20835,-0.03742,0.17093,0.134251,32.807,-778.171673,-778.162595,-778.161651,-778.206933,9
144718,CC(O)C1CNC(=S)N1,-6.5936,91.62,-0.19721,0.00706,0.20427,0.15795,35.267,-779.356366,-779.346793,-779.345849,-779.391389,9
144719,CC(=O)c1c[nH]cc1Cl,0.2644,81.44,-0.22806,-0.02973,0.19833,0.110567,30.899,-822.326676,-822.318148,-822.317204,-822.360836,9
144720,CC(O)c1c[nH]cc1Cl,0.3517,82.16,-0.20994,0.03645,0.24639,0.133854,33.701,-823.502867,-823.493767,-823.492823,-823.537332,9
144721,CCOc1c[nH]cc1Cl,-1.5478,82.94,-0.21215,0.03305,0.2452,0.133563,32.936,-823.491488,-823.482304,-823.48136,-823.526879,9
144722,C=COC1=CNC([NH])=[SH]1,-1.9576,90.84,-0.19204,-0.00017,0.19187,0.108488,32.591,-776.919605,-776.910602,-776.909658,-776.954642,9
144723,CC(=O)C1=CNC([NH])=[SH]1,-0.3222,89.54,-0.21148,-0.05409,0.15739,0.109317,32.069,-776.972834,-776.963926,-776.962982,-777.007378,9
144724,CC(O)C1=CNC([NH])=[SH]1,-3.0264,88.88,-0.19125,0.01119,0.20244,0.132456,34.921,-778.142729,-778.133276,-778.132332,-778.177661,9
144725,CCOC1=CNC([NH])=[SH]1,-2.6628,88.85,-0.18774,0.0052,0.19294,0.132217,34.35,-778.13142,-778.12194,-778.120995,-778.167106,9
144726,C=COC1=CN[SH]=C1[NH],0.5609,90.64,-0.2047,-0.02731,0.17739,0.108703,31.824,-776.896669,-776.887998,-776.887054,-776.93103,9
144727,CC(=O)C1=CN[SH]=C1[NH],-4.0995,87.59,-0.21317,-0.04019,0.17298,0.108119,30.789,-776.949131,-776.940639,-776.939694,-776.983056,9
144728,CC(O)C1=CN[SH]=C1[NH],0.0636,88.19,-0.20455,-0.02051,0.18404,0.132457,34.648,-778.123153,-778.113887,-778.112942,-778.157444,9
144729,CCOC1=CN[SH]=C1[NH],-0.9496,89.87,-0.20272,-0.02245,0.18027,0.132353,33.704,-778.109637,-778.10039,-778.099446,-778.144649,9
144730,C=COC1CNS1(=O)=O,0.7265,76.3,-0.2425,0.0093,0.2518,0.118644,32.834,-835.064487,-835.055183,-835.054238,-835.100425,9
144731,CC(=O)C1CNS1(=O)=O,0.4715,71.74,-0.26741,-0.04395,0.22346,0.118879,32.912,-835.10505,-835.095874,-835.09493,-835.139876,9
144732,CC(O)C1CNS1(=O)=O,1.3579,74.23,-0.27432,0.03662,0.31094,0.143238,34.789,-836.29007,-836.280751,-836.279807,-836.32446,9
144733,CCOC1CNS1(=O)=O,1.5989,76.16,-0.25729,0.04186,0.29915,0.14248,34.524,-836.278386,-836.268693,-836.267748,-836.314093,9
144734,CC(=O)c1cnsc1C,0.3702,87.18,-0.25229,-0.05598,0.19631,0.12003,32.35,-760.922547,-760.913483,-760.912539,-760.9571,9
144735,Cc1sncc1C(C)O,3.587,88.19,-0.24555,-0.02405,0.2215,0.143555,34.897,-762.094699,-762.085108,-762.084164,-762.129714,9
144736,CCOc1cnsc1C,-2.6922,90.43,-0.21837,-0.02313,0.19524,0.143304,32.151,-762.089321,-762.080414,-762.07947,-762.124015,9
144737,CC(=O)c1cocc1Cl,-0.7564,76.39,-0.24616,-0.04907,0.19709,0.097868,29.565,-842.189631,-842.1813,-842.180355,-842.223837,9
144738,CC(O)c1cocc1Cl,1.1673,77.73,-0.23026,0.00678,0.23704,0.121322,32.214,-843.365457,-843.356624,-843.35568,-843.399634,9
144739,CCOc1cocc1Cl,-0.5838,78.68,-0.22968,0.00641,0.23609,0.1212,31.325,-843.356397,-843.347549,-843.346605,-843.391588,9
144740,CC(=O)c1cscc1Cl,1.8634,92.51,-0.24757,-0.0582,0.18937,0.094471,31.353,-1165.175308,-1165.166565,-1165.165621,-1165.210341,9
144741,CC(O)c1cscc1Cl,-1.2586,93.4,-0.23568,-0.01629,0.21939,0.118004,34.015,-1166.355931,-1166.346699,-1166.345755,-1166.390789,9
144742,CCOc1cscc1Cl,1.2913,95.01,-0.22177,-0.01254,0.20923,0.118152,33.111,-1166.350605,-1166.341413,-1166.340468,-1166.385947,9
144743,CC(=O)c1cscc1C,-0.8212,91.69,-0.24004,-0.04587,0.19417,0.131907,33.303,-744.865559,-744.856538,-744.855593,-744.900306,9
144744,Cc1cscc1C(C)O,-1.8217,92.91,-0.22217,0.00135,0.22352,0.154964,36.178,-746.042926,-746.033213,-746.032269,-746.077793,9
144745,CCOc1cscc1C,-1.4805,94.28,-0.20746,0.00598,0.21344,0.155012,35.4,-746.041539,-746.031782,-746.030838,-746.076974,9
144746,CC(=O)c1cscc1N,0.834,90.5,-0.19182,-0.04861,0.14321,0.120216,31.897,-760.923474,-760.914986,-760.914042,-760.957008,9
144747,CC(O)c1cscc1N,2.2011,90.0,-0.19151,0.00417,0.19568,0.144954,35.493,-762.093843,-762.084695,-762.08375,-762.127578,9
144748,CCOc1cscc1N,1.2767,90.49,-0.19694,0.00485,0.20179,0.144147,35.119,-762.084352,-762.074801,-762.073857,-762.119813,9
144749,CC(=O)c1cscc1O,2.5653,85.15,-0.22495,-0.04721,0.17774,0.108345,32.185,-780.789831,-780.7811,-780.780156,-780.824,9
144750,CC(O)c1cscc1O,-0.7633,85.57,-0.21165,0.00236,0.21401,0.131723,34.974,-781.969369,-781.960068,-781.959124,-782.003675,9
144751,CCOc1cscc1O,0.5203,87.3,-0.20152,0.00376,0.20528,0.131357,32.4,-781.95705,-781.948476,-781.947532,-781.990618,9
144752,CC(=O)c1csc(C)c1,-1.4876,93.32,-0.23787,-0.04724,0.19063,0.131512,33.662,-744.871607,-744.862238,-744.861294,-744.906601,9
144753,Cc1cc(C(C)O)cs1,1.0377,94.18,-0.21587,0.00052,0.21639,0.154737,36.327,-746.044458,-746.034525,-746.033581,-746.080066,9
144754,CCOc1csc(C)c1,0.787,95.45,-0.19852,-0.00082,0.1977,0.154777,35.497,-746.037925,-746.027997,-746.027053,-746.074041,9
144755,CC(=O)c1csc(C)n1,-1.8773,89.29,-0.24483,-0.05361,0.19122,0.119546,32.773,-760.925158,-760.915874,-760.91493,-760.960413,9
144756,Cc1nc(C(C)O)cs1,0.3014,90.36,-0.23469,-0.01795,0.21674,0.142907,35.394,-762.103268,-762.093381,-762.092437,-762.139115,9
144757,CCOc1csc(C)n1,-0.4751,91.18,-0.2122,-0.01382,0.19838,0.143284,34.33,-762.102883,-762.093146,-762.092202,-762.139669,9
144758,CC(=O)c1csc(N)c1,-2.8459,90.17,-0.20577,-0.0415,0.16427,0.120419,33.701,-760.915003,-760.905803,-760.904859,-760.949527,9
144759,CC(O)c1csc(N)c1,0.3505,91.0,-0.18864,0.01339,0.20203,0.143779,36.353,-762.088719,-762.078966,-762.078022,-762.123725,9
144760,CCOc1csc(N)c1,0.6391,91.87,-0.17551,0.02667,0.20218,0.142821,34.773,-762.084306,-762.074774,-762.073829,-762.119228,9
144761,CC(=O)c1csc(N)n1,3.7116,86.24,-0.2216,-0.04654,0.17506,0.108997,32.625,-776.983113,-776.974182,-776.973238,-777.017347,9
144762,CC(O)c1csc(N)n1,-0.2936,87.31,-0.20772,-0.00037,0.20735,0.132385,35.251,-778.154952,-778.145446,-778.144502,-778.189661,9
144763,CCOc1csc(N)n1,-1.1622,88.14,-0.1818,0.01266,0.19446,0.131585,33.295,-778.155057,-778.145808,-778.144864,-778.19025,9
144764,C=COC1=C[SH]=C([NH])N1,2.7178,89.65,-0.19264,6e-05,0.1927,0.108788,32.416,-776.928009,-776.9192,-776.918256,-776.962429,9
144765,CC(=O)C1=C[SH]=C([NH])N1,1.2931,89.3,-0.20885,-0.06517,0.14368,0.108946,32.282,-776.97311,-776.964236,-776.963291,-777.007527,9
144766,CC(O)C1=C[SH]=C([NH])N1,4.1645,88.08,-0.18913,0.00975,0.19888,0.13265,34.819,-778.145199,-778.13594,-778.134996,-778.179657,9
144767,CCOC1=C[SH]=C([NH])N1,-3.8901,88.46,-0.18445,0.01325,0.1977,0.132545,34.243,-778.141962,-778.132589,-778.131645,-778.176901,9
144768,CC(=O)c1csc(O)c1,-2.7688,85.27,-0.22014,-0.04664,0.1735,0.107557,32.763,-780.790445,-780.781177,-780.780232,-780.8258,9
144769,CC(O)c1csc(O)c1,-0.6558,86.39,-0.20515,0.00319,0.20834,0.13108,35.377,-781.963946,-781.954266,-781.953322,-781.999129,9
144770,CCOc1csc(O)c1,-0.4693,87.23,-0.19775,0.00662,0.20437,0.131279,34.556,-781.961362,-781.951756,-781.950811,-781.996603,9
144771,CC(=O)c1csnc1C,0.5942,87.15,-0.25209,-0.05803,0.19406,0.120047,32.27,-760.919572,-760.910689,-760.909745,-760.954155,9
144772,Cc1nscc1C(C)O,-3.504,88.61,-0.23964,-0.01875,0.22089,0.143238,35.042,-762.09768,-762.088144,-762.0872,-762.132503,9
144773,CCOc1csnc1C,-3.3756,90.23,-0.21949,-0.01542,0.20407,0.143244,34.279,-762.094635,-762.085043,-762.084099,-762.130086,9
144774,CC(=O)c1csnc1N,0.8675,85.97,-0.21455,-0.05966,0.15489,0.108892,30.406,-776.984987,-776.976806,-776.975862,-777.018228,9
144775,CC(O)c1csnc1N,-3.4588,85.63,-0.21345,-0.01035,0.2031,0.132898,34.567,-778.151394,-778.142211,-778.141266,-778.185522,9
144776,CCOc1csnc1N,3.9537,86.86,-0.19222,0.002,0.19422,0.132014,32.837,-778.146981,-778.137987,-778.137042,-778.181545,9
144777,C=COC1CS(=O)(=O)C1,3.8843,79.6,-0.2453,0.011,0.2563,0.129648,33.537,-819.018085,-819.008812,-819.007867,-819.053966,9
144778,CC(=O)C1CS(=O)(=O)C1,-4.5803,76.46,-0.27158,-0.04333,0.22825,0.129823,31.715,-819.055871,-819.047395,-819.046451,-819.089617,9
144779,CC(O)C1CS(=O)(=O)C1,-6.3826,78.63,-0.27642,0.04326,0.31968,0.153684,36.116,-820.238475,-820.228795,-820.227851,-820.273465,9
144780,CCOC1CS(=O)(=O)C1,2.7391,78.51,-0.2698,0.03564,0.30544,0.153638,35.276,-820.225019,-820.215425,-820.214481,-820.26033,9
144781,CC(=O)C1CS(=O)(=O)N1,-4.7856,71.4,-0.27046,-0.04695,0.22351,0.11861,32.776,-835.105533,-835.096363,-835.095418,-835.140848,9
144782,CC(O)C1CS(=O)(=O)N1,-5.2696,74.08,-0.26243,0.04486,0.30729,0.142512,35.349,-836.288731,-836.27924,-836.278296,-836.323409,9
144783,CC(=O)c1ncc(C)s1,3.4351,90.92,-0.25122,-0.07112,0.1801,0.119649,32.654,-760.92085,-760.911563,-760.910619,-760.955957,9
144784,Cc1cnc(C(C)O)s1,-0.5259,90.64,-0.22679,-0.01382,0.21297,0.143231,35.251,-762.104203,-762.094352,-762.093408,-762.139799,9
144785,CCOc1ncc(C)s1,-0.0164,92.22,-0.21231,0.00041,0.21272,0.143766,34.183,-762.104959,-762.095338,-762.094394,-762.140354,9
144786,CC(=O)c1nc(C)cs1,-1.6691,89.95,-0.25039,-0.07155,0.17884,0.119414,32.774,-760.922755,-760.913472,-760.912528,-760.957985,9
144787,Cc1csc(C(C)O)n1,-0.7534,90.09,-0.22653,-0.01211,0.21442,0.142994,35.368,-762.106499,-762.096672,-762.095728,-762.142109,9
144788,CCOc1nc(C)cs1,1.0264,91.67,-0.21454,0.00252,0.21706,0.143381,34.405,-762.102762,-762.093152,-762.092208,-762.138079,9
144789,CC(=O)c1ncc(N)s1,4.7901,91.37,-0.21045,-0.05538,0.15507,0.107926,31.519,-776.976728,-776.967842,-776.966898,-777.011312,9
144790,CC(O)c1ncc(N)s1,-0.3536,88.36,-0.19822,-0.00411,0.19411,0.132241,35.256,-778.147497,-778.137819,-778.136874,-778.182588,9
144791,CCOc1ncc(N)s1,-0.7815,88.08,-0.19332,0.00805,0.20137,0.13293,34.014,-778.145867,-778.136482,-778.135537,-778.1808,9
144792,Cc1nsc(C(C)O)n1,-1.1277,84.95,-0.25933,-0.03446,0.22487,0.131783,33.993,-778.165065,-778.155626,-778.154682,-778.200034,9
144793,CCOc1nc(C)ns1,2.3972,86.73,-0.24103,-0.01448,0.22655,0.132031,33.111,-778.165941,-778.156529,-778.155585,-778.201315,9
144794,CC(=O)c1nc(N)cs1,-2.9392,87.69,-0.20649,-0.06609,0.1404,0.107842,31.506,-776.972616,-776.963854,-776.962909,-777.007114,9
144795,CC(O)c1nc(N)cs1,0.1682,86.79,-0.19523,-0.00911,0.18612,0.132356,35.164,-778.155903,-778.14633,-778.145386,-778.190918,9
144796,CCOc1nc(N)cs1,-0.3308,87.6,-0.17787,0.01404,0.19191,0.131811,33.249,-778.155101,-778.145921,-778.144977,-778.189943,9
144797,CC(=O)C1NCS1(=O)=O,0.6042,73.67,-0.26811,-0.05332,0.21479,0.118458,33.125,-835.096325,-835.086911,-835.085967,-835.131597,9
144798,CC(O)C1NCS1(=O)=O,3.2045,75.66,-0.25729,0.04165,0.29894,0.142418,35.618,-836.275193,-836.265337,-836.264392,-836.310219,9
144799,CC(=O)c1ncsc1C,2.1639,87.8,-0.2432,-0.05059,0.19261,0.1201,32.365,-760.91588,-760.90689,-760.905946,-760.95076,9
144800,Cc1scnc1C(C)O,-0.63,89.39,-0.23137,-0.0207,0.21067,0.143469,35.028,-762.099027,-762.089417,-762.088473,-762.134292,9
144801,CCOc1ncsc1C,-0.2445,91.12,-0.20637,-0.01985,0.18652,0.143454,34.204,-762.100645,-762.090884,-762.08994,-762.136767,9
144802,CC(=O)c1ncsc1N,2.3684,86.46,-0.21722,-0.0308,0.18642,0.10833,31.229,-776.965205,-776.956768,-776.955824,-776.998798,9
144803,CC(O)c1ncsc1N,1.3959,86.38,-0.19691,-0.00569,0.19122,0.132998,34.611,-778.149192,-778.139996,-778.139052,-778.183582,9
144804,CCOc1ncsc1N,0.7615,87.96,-0.1897,-0.01383,0.17587,0.13248,34.079,-778.142641,-778.133041,-778.132096,-778.178405,9
144805,CC(O)c1[nH]ccc1Cl,2.8726,82.68,-0.20369,0.03659,0.24028,0.133941,33.474,-823.506715,-823.497643,-823.496699,-823.541347,9
144806,CCOc1[nH]ccc1Cl,1.1345,83.16,-0.18743,0.04521,0.23264,0.133551,31.089,-823.493902,-823.485551,-823.484607,-823.527555,9
144807,CC(O)c1[nH]ncc1Cl,3.1132,78.28,-0.23489,0.00769,0.24258,0.122554,32.112,-839.541251,-839.532344,-839.5314,-839.575786,9
144808,CCOc1[nH]ncc1Cl,-4.1014,79.75,-0.21503,0.02717,0.2422,0.12244,31.461,-839.5349,-839.525931,-839.524987,-839.570157,9
144809,CC(=O)c1nnc(C)s1,2.1243,85.46,-0.26317,-0.08227,0.1809,0.107261,31.924,-776.952069,-776.942874,-776.941929,-776.987325,9
144810,Cc1nnc(C(C)O)s1,1.5516,86.16,-0.2556,-0.02739,0.22821,0.131044,34.417,-778.138364,-778.128652,-778.127708,-778.174093,9
144811,CCOc1nnc(C)s1,-1.4571,88.04,-0.24001,-0.01686,0.22315,0.131265,33.506,-778.132807,-778.12323,-778.122286,-778.168418,9
144812,CCOc1n[nH]cc1Cl,0.4978,79.6,-0.22071,0.01641,0.23712,0.122524,31.524,-839.542664,-839.533768,-839.532823,-839.577544,9
144813,CC(=O)c1nnsc1C,0.4673,83.93,-0.25029,-0.06897,0.18132,0.107417,31.908,-776.939944,-776.930919,-776.929975,-776.97512,9
144814,Cc1snnc1C(C)O,-1.9355,85.56,-0.25119,-0.0486,0.20259,0.130937,34.412,-778.125171,-778.115547,-778.114602,-778.1607,9
144815,CCOc1nnsc1C,-1.3285,87.38,-0.2288,-0.0496,0.1792,0.130998,33.507,-778.124506,-778.114786,-778.113842,-778.160915,9
144816,CC(=O)c1nscc1C,0.9624,86.94,-0.24853,-0.05791,0.19062,0.11982,32.42,-760.909436,-760.900483,-760.899539,-760.944079,9
144817,Cc1csnc1C(C)O,-0.978,88.81,-0.2409,-0.02136,0.21954,0.143208,35.114,-762.096835,-762.087255,-762.086311,-762.131708,9
144818,CCOc1nscc1C,-0.0701,89.56,-0.22129,-0.01276,0.20853,0.143876,34.0,-762.102408,-762.09297,-762.092026,-762.137551,9
144819,CC(=O)c1nscc1N,0.5416,85.67,-0.21429,-0.05808,0.15621,0.108164,31.134,-776.955808,-776.947374,-776.94643,-776.989938,9
144820,CC(O)c1nscc1N,2.1205,85.88,-0.20367,-0.01636,0.18731,0.133247,34.42,-778.147421,-778.138417,-778.137472,-778.181146,9
144821,CCOc1nscc1N,0.8991,87.24,-0.19814,-0.00494,0.1932,0.132969,33.963,-778.149493,-778.140208,-778.139263,-778.184304,9
144822,CC(=O)c1nsc(C)n1,-3.7334,83.89,-0.25327,-0.07107,0.1822,0.107656,29.66,-776.978482,-776.970147,-776.969203,-777.012624,9
144823,Cc1nc(C(C)O)ns1,-0.6791,85.41,-0.26132,-0.03606,0.22526,0.131129,34.305,-778.158538,-778.148693,-778.147748,-778.195428,9
144824,CCOc1nsc(C)n1,-0.6472,86.48,-0.23352,-0.03334,0.20018,0.131729,31.101,-778.163378,-778.154667,-778.153723,-778.197986,9
144825,CC(=O)c1nsnc1C,-0.0751,83.24,-0.26148,-0.07954,0.18194,0.108122,31.366,-776.977658,-776.968784,-776.96784,-777.012138,9
144826,Cc1nsnc1C(C)O,3.0924,84.22,-0.25138,-0.04314,0.20824,0.131583,34.024,-778.152669,-778.143194,-778.142249,-778.188082,9
144827,CCOc1nsnc1C,-2.4984,86.01,-0.2318,-0.03528,0.19652,0.131824,33.075,-778.158127,-778.148696,-778.147752,-778.193649,9
144828,CC(O)c1occc1Cl,0.5899,78.83,-0.22429,0.00446,0.22875,0.121106,32.24,-843.367654,-843.358736,-843.357791,-843.402325,9
144829,CCOc1occc1Cl,1.7952,80.37,-0.19931,0.02333,0.22264,0.121003,29.525,-843.364848,-843.356747,-843.355803,-843.398755,9
144830,CC(O)c1sccc1Cl,0.9606,93.57,-0.22865,-0.01565,0.213,0.117908,34.032,-1166.356382,-1166.347037,-1166.346093,-1166.391573,9
144831,CCOc1sccc1Cl,0.1269,94.63,-0.2262,-0.01592,0.21028,0.117635,33.271,-1166.345583,-1166.336102,-1166.335158,-1166.382539,9
144832,CC(=O)c1sccc1C,1.3935,92.96,-0.24032,-0.05636,0.18396,0.131771,33.374,-744.868906,-744.859745,-744.858801,-744.903491,9
144833,Cc1ccsc1C(C)O,-0.9463,93.18,-0.21584,-0.00017,0.21567,0.15473,36.236,-746.042591,-746.032704,-746.03176,-746.078021,9
144834,CCOc1sccc1C,0.9348,95.07,-0.19489,0.01164,0.20653,0.154547,35.641,-746.035857,-746.025766,-746.024822,-746.07292,9
144835,CC(=O)c1sccc1N,1.6688,90.78,-0.2134,-0.04487,0.16853,0.121292,33.203,-760.920837,-760.912061,-760.911116,-760.954429,9
144836,CC(O)c1sccc1N,-0.6674,89.99,-0.19108,0.00541,0.19649,0.144051,35.959,-762.089576,-762.07996,-762.079016,-762.124415,9
144837,CCOc1sccc1N,-0.9195,91.3,-0.18642,0.00572,0.19214,0.143995,35.225,-762.080454,-762.07075,-762.069806,-762.116503,9
144838,CC(O)c1sccc1O,2.017,85.35,-0.20214,-0.00279,0.19935,0.132612,33.931,-781.973395,-781.964473,-781.963528,-782.007521,9
144839,CCOc1sccc1O,1.9717,87.03,-0.18611,0.00838,0.19449,0.131427,32.318,-781.95799,-781.949342,-781.948398,-781.991879,9
144840,CC(=O)c1scnc1C,-0.1789,87.84,-0.25141,-0.06719,0.18422,0.120056,32.319,-760.925235,-760.916166,-760.915221,-760.960022,9
144841,Cc1ncsc1C(C)O,2.083,88.83,-0.23115,-0.01889,0.21226,0.143532,35.032,-762.098368,-762.088784,-762.08784,-762.133277,9
144842,CCOc1scnc1C,-2.3789,91.17,-0.21238,-0.01097,0.20141,0.143085,34.432,-762.092359,-762.082545,-762.081601,-762.129119,9
144843,CC(=O)c1scnc1N,-0.5345,86.07,-0.21662,-0.05199,0.16463,0.109003,30.653,-776.981856,-776.97355,-776.972605,-777.015217,9
144844,CC(O)c1scnc1N,2.0669,85.58,-0.19593,-0.01538,0.18055,0.133466,34.259,-778.152978,-778.143918,-778.142973,-778.18697,9
144845,CCOc1scnc1N,-2.1537,87.47,-0.19188,-0.01319,0.17869,0.132484,34.109,-778.139876,-778.130373,-778.129429,-778.175577,9
144846,CC(=O)c1sncc1C,1.0527,87.35,-0.2612,-0.07596,0.18524,0.120063,32.284,-760.917583,-760.908542,-760.907598,-760.952206,9
144847,Cc1cnsc1C(C)O,3.5407,88.2,-0.24271,-0.02479,0.21792,0.143517,34.945,-762.093408,-762.083776,-762.082832,-762.128413,9
144848,CCOc1sncc1C,-2.9018,90.33,-0.22201,-0.0087,0.21331,0.14327,34.205,-762.090689,-762.080821,-762.079876,-762.127834,9
144849,CC(=O)c1sncc1N,0.7941,85.88,-0.21968,-0.06193,0.15775,0.108593,30.938,-776.967755,-776.959348,-776.958403,-777.001222,9
144850,CC(O)c1sncc1N,3.6334,85.2,-0.20416,-0.01955,0.18461,0.133377,34.259,-778.143492,-778.134403,-778.133459,-778.177486,9
144851,CCOc1sncc1N,2.9454,87.21,-0.19533,-0.00625,0.18908,0.132617,33.99,-778.133711,-778.124149,-778.123205,-778.169244,9
144852,CC(=O)c1snnc1C,-2.1564,83.75,-0.26807,-0.09289,0.17518,0.107246,31.89,-776.948808,-776.939676,-776.938732,-776.983764,9
144853,Cc1nnsc1C(C)O,4.8126,84.93,-0.25082,-0.04867,0.20215,0.131018,34.434,-778.123882,-778.11428,-778.113336,-778.158997,9
144854,CCOc1snnc1C,-4.8115,87.83,-0.23325,-0.03593,0.19732,0.130634,33.813,-778.120307,-778.110467,-778.109523,-778.157096,9
144855,C=COCc1cccs1,0.8401,94.35,-0.22367,-0.01696,0.20671,0.132109,32.248,-744.820054,-744.811016,-744.810072,-744.85612,9
144856,CC(=O)Cc1cccs1,1.3234,89.52,-0.22604,-0.0251,0.20094,0.131832,32.663,-744.859522,-744.850409,-744.849465,-744.895548,9
144857,CC(O)=Cc1cccs1,-0.3777,99.03,-0.19421,-0.01899,0.17522,0.132618,33.254,-744.846184,-744.837331,-744.836387,-744.880685,9
144858,CC(O)Cc1cccs1,1.3838,92.8,-0.21735,0.00025,0.2176,0.155668,35.139,-746.040376,-746.030901,-746.029956,-746.076044,9
144859,CCOCc1cccs1,0.4381,94.23,-0.22461,-0.00758,0.21703,0.155625,33.954,-746.030423,-746.020941,-746.019997,-746.066594,9
144860,C=COCc1ccns1,-1.8781,87.4,-0.24131,-0.02993,0.21138,0.121149,30.726,-760.873799,-760.865217,-760.864273,-760.909092,9
144861,CC(=O)Cc1ccns1,1.1648,84.81,-0.24961,-0.04291,0.2067,0.120295,31.408,-760.910832,-760.901879,-760.900934,-760.947109,9
144862,CC(O)Cc1ccns1,3.8015,88.06,-0.24891,-0.02064,0.22827,0.144215,33.839,-762.093149,-762.083888,-762.082944,-762.12858,9
144863,CCOCc1ccns1,2.3328,89.33,-0.25073,-0.02331,0.22742,0.14399,32.779,-762.082641,-762.073281,-762.072337,-762.118972,9
144864,C=COCc1ccsc1,-0.1192,94.15,-0.22265,-0.01197,0.21068,0.132041,32.321,-744.820354,-744.811324,-744.81038,-744.856284,9
144865,CC(=O)Cc1ccsc1,-0.6849,89.11,-0.23001,-0.01777,0.21224,0.131813,32.637,-744.859458,-744.850351,-744.849406,-744.895954,9
144866,CC(O)=Cc1ccsc1,0.7983,98.67,-0.19182,-0.01194,0.17988,0.132649,31.252,-744.843466,-744.835471,-744.834526,-744.876433,9
144867,CC(O)Cc1ccsc1,1.9275,92.94,-0.22301,0.00079,0.2238,0.155665,35.135,-746.040917,-746.031511,-746.030567,-746.076213,9
144868,CCOCc1ccsc1,-1.3057,93.83,-0.23015,-0.00531,0.22484,0.155684,34.004,-746.028157,-746.018735,-746.017791,-746.064353,9
144869,C=COCc1ccsn1,0.0701,87.66,-0.23372,-0.03199,0.20173,0.120959,30.856,-760.876148,-760.867584,-760.866639,-760.911404,9
144870,CC(=O)Cc1ccsn1,0.9343,85.33,-0.2417,-0.04006,0.20164,0.120219,31.457,-760.914722,-760.905857,-760.904913,-760.950791,9
144871,CC(O)Cc1ccsn1,1.7301,88.82,-0.24386,-0.01994,0.22392,0.144036,33.949,-762.095794,-762.086587,-762.085643,-762.131056,9
144872,CCOCc1ccsn1,1.4534,89.19,-0.24717,-0.02557,0.2216,0.143903,32.929,-762.081961,-762.07264,-762.071696,-762.118687,9
144873,C=COCc1cncs1,0.8535,89.74,-0.23008,-0.03332,0.19676,0.120694,31.056,-760.87473,-760.865871,-760.864927,-760.910567,9
144874,CC(=O)Cc1cncs1,-0.3371,85.12,-0.2403,-0.03737,0.20293,0.120431,31.451,-760.914301,-760.905382,-760.904438,-760.950219,9
144875,CC(O)Cc1cncs1,2.3826,88.39,-0.23378,-0.01655,0.21723,0.144224,33.964,-762.095443,-762.086124,-762.08518,-762.131251,9
144876,CCOCc1cncs1,2.2615,89.49,-0.24319,-0.02464,0.21855,0.144376,32.731,-762.083403,-762.074157,-762.073213,-762.119488,9
144877,C=COCc1cnns1,-3.3744,85.76,-0.24173,-0.05811,0.18362,0.108041,30.475,-776.898561,-776.889711,-776.888767,-776.934598,9
144878,CC(=O)Cc1cnns1,-5.2074,82.05,-0.24804,-0.04721,0.20083,0.107756,30.822,-776.941032,-776.93223,-776.931285,-776.976343,9
144879,CC(O)Cc1cnns1,5.0707,84.65,-0.25008,-0.0462,0.20388,0.131796,33.295,-778.121447,-778.11221,-778.111265,-778.157055,9
144880,CCOCc1cnns1,4.4513,85.86,-0.25395,-0.05015,0.2038,0.131633,32.17,-778.11025,-778.100945,-778.1,-778.146553,9
144881,C=COCc1cnsc1,-1.1555,84.55,-0.23399,-0.03421,0.19978,0.121317,30.688,-760.871377,-760.862955,-760.862011,-760.906111,9
144882,CC(=O)Cc1cnsc1,0.8528,84.86,-0.24398,-0.04014,0.20384,0.120308,31.403,-760.910246,-760.901376,-760.900431,-760.946072,9
144883,CC(O)=Cc1cnsc1,2.0445,93.35,-0.20881,-0.0304,0.17841,0.121069,31.993,-760.895763,-760.887135,-760.886191,-760.930094,9
144884,CC(O)Cc1cnsc1,-3.7408,88.09,-0.24389,-0.02251,0.22138,0.144163,33.802,-762.092571,-762.083375,-762.082431,-762.127849,9
144885,CCOCc1cnsc1,-2.2842,89.55,-0.24927,-0.02727,0.222,0.143984,32.775,-762.081027,-762.071711,-762.070767,-762.117288,9
144886,C=COCc1cnsn1,-1.5402,84.58,-0.23559,-0.05736,0.17823,0.108616,30.028,-776.925787,-776.916976,-776.916032,-776.962954,9
144887,CC(=O)Cc1cnsn1,0.5429,80.92,-0.25038,-0.06241,0.18797,0.10862,30.278,-776.96617,-776.957471,-776.956527,-777.002232,9
144888,CC(O)Cc1cnsn1,3.0334,83.32,-0.25881,-0.04738,0.21143,0.132479,32.643,-778.144158,-778.13517,-778.134226,-778.1792,9
144889,CCOCc1cnsn1,2.7014,84.89,-0.26008,-0.05076,0.20932,0.132232,31.707,-778.136864,-778.127641,-778.126697,-778.174469,9
144890,C=COCc1cscn1,-1.2642,90.28,-0.22045,-0.03123,0.18922,0.12048,31.172,-760.875743,-760.866888,-760.865944,-760.911686,9
144891,CC(=O)Cc1cscn1,1.6124,86.04,-0.23371,-0.03376,0.19995,0.120399,31.48,-760.917859,-760.909043,-760.908099,-760.953374,9
144892,CC(O)Cc1cscn1,0.3937,88.68,-0.24264,-0.02499,0.21765,0.144089,33.964,-762.097605,-762.088362,-762.087417,-762.133076,9
144893,CCOCc1cscn1,0.2755,90.09,-0.24664,-0.02414,0.2225,0.144082,32.868,-762.083489,-762.074221,-762.073277,-762.119798,9
144894,C=COCc1csnn1,-1.915,83.89,-0.24186,-0.05705,0.18481,0.108602,30.235,-776.904071,-776.895573,-776.894629,-776.938947,9
144895,CC(=O)Cc1csnn1,1.7462,81.91,-0.24869,-0.06543,0.18326,0.107518,31.031,-776.940439,-776.931601,-776.930656,-776.976095,9
144896,CC(O)Cc1csnn1,2.6995,84.61,-0.25295,-0.04973,0.20322,0.131629,33.279,-778.119474,-778.110338,-778.109393,-778.154544,9
144897,CCOCc1csnn1,-3.1402,85.69,-0.25808,-0.05091,0.20717,0.131625,32.268,-778.110635,-778.10143,-778.100486,-778.146754,9
144898,C=COCc1nccs1,-0.1069,89.4,-0.23226,-0.0251,0.20716,0.120408,31.244,-760.878077,-760.869147,-760.868203,-760.914206,9
144899,CC(=O)Cc1nccs1,-2.976,85.47,-0.24122,-0.03451,0.20671,0.120161,31.65,-760.917084,-760.908174,-760.90723,-760.952895,9
144900,CC(O)Cc1nccs1,0.3049,88.37,-0.24125,-0.02285,0.2184,0.144182,33.989,-762.098815,-762.089538,-762.088594,-762.134381,9
144901,CCOCc1nccs1,1.0961,89.61,-0.23648,-0.01735,0.21913,0.143985,32.949,-762.089127,-762.079744,-762.0788,-762.125456,9
144902,C=COCc1ncns1,-1.8511,84.35,-0.24063,-0.04452,0.19611,0.108842,30.022,-776.932966,-776.924186,-776.923242,-776.969137,9
144903,CC(=O)Cc1ncns1,-3.5336,81.1,-0.26545,-0.03727,0.22818,0.108514,30.417,-776.975534,-776.966818,-776.965873,-777.010804,9
144904,CC(O)Cc1ncns1,-3.5694,84.14,-0.26097,-0.03262,0.22835,0.132729,32.724,-778.156828,-778.147835,-778.146891,-778.191468,9
144905,CCOCc1ncns1,2.9304,84.75,-0.26778,-0.03742,0.23036,0.132467,31.709,-778.144629,-778.135414,-778.13447,-778.180913,9
144906,C=COCc1ncsn1,1.2007,83.82,-0.23085,-0.05108,0.17977,0.10954,29.645,-776.932129,-776.923781,-776.922836,-776.966975,9
144907,CC(=O)Cc1ncsn1,-2.9427,81.24,-0.24574,-0.05466,0.19108,0.108498,30.443,-776.971939,-776.963251,-776.962307,-777.007651,9
144908,CC(O)Cc1ncsn1,0.5429,83.73,-0.26676,-0.04426,0.2225,0.132449,32.808,-778.153712,-778.144626,-778.143682,-778.189106,9
144909,CCOCc1ncsn1,0.1368,85.82,-0.25719,-0.04504,0.21215,0.132361,31.702,-778.140145,-778.131008,-778.130064,-778.176247,9
144910,C=COCc1nncs1,1.4928,83.65,-0.2445,-0.04216,0.20234,0.109026,29.971,-776.910245,-776.901794,-776.900849,-776.945264,9
144911,CC(=O)Cc1nncs1,-2.7479,81.87,-0.25889,-0.03567,0.22322,0.107988,30.692,-776.950191,-776.941457,-776.940513,-776.985483,9
144912,CC(O)Cc1nncs1,-0.1707,84.19,-0.26312,-0.03839,0.22473,0.131957,33.183,-778.12941,-778.120245,-778.1193,-778.164764,9
144913,CCOCc1nncs1,2.9931,85.4,-0.26253,-0.03481,0.22772,0.131885,32.045,-778.119423,-778.110176,-778.109232,-778.155647,9
144914,CC(=O)[CH]C=NC(N)=S,-3.1617,97.44,-0.21901,-0.05713,0.16188,0.13232,36.108,-778.157487,-778.147243,-778.146299,-778.194252,9
144915,[CH2]C(=NC(N)=S)C(C)=O,-0.0983,91.76,-0.21055,-0.04755,0.163,0.131134,36.878,-778.15416,-778.143805,-778.142861,-778.190478,9
144916,CC(=O)CCNC(N)=S,-1.0017,90.58,-0.20518,-0.01229,0.19289,0.155011,38.21,-779.365938,-779.354998,-779.354054,-779.404004,9
144917,CC(O)[CH]C=NC(N)=S,-1.071,100.36,-0.2088,-0.0207,0.1881,0.155199,38.988,-779.338397,-779.327546,-779.326601,-779.375573,9
144918,[CH2]C(=NC(N)=S)C(C)O,-0.398,94.2,-0.207,-0.02225,0.18475,0.154845,39.344,-779.33133,-779.320413,-779.319469,-779.368422,9
144919,CC(O)C(C)NC(N)=S,-1.1513,92.54,-0.19803,0.00077,0.1988,0.178889,41.118,-780.54112,-780.529888,-780.528944,-780.577821,9
144920,CC(O)CCNC(N)=S,-3.296,94.01,-0.19711,0.00361,0.20072,0.178877,40.42,-780.543236,-780.531973,-780.531029,-780.581726,9
144921,CCO[CH]C=NC(N)=S,0.2186,100.46,-0.19571,-0.00344,0.19227,0.15486,36.61,-779.33372,-779.323286,-779.322341,-779.370822,9
144922,C=C(NC(N)=S)OCC,-3.451,94.72,-0.20299,-0.00882,0.19417,0.154431,36.704,-779.336238,-779.325871,-779.324927,-779.373657,9
144923,CCOCCNC(N)=S,2.8777,94.7,-0.20253,-0.00207,0.20046,0.179009,39.293,-780.531156,-780.519936,-780.518992,-780.569893,9
144924,CC(=O)C=CS(C)(=O)=O,-1.2712,82.51,-0.26754,-0.08816,0.17938,0.127438,36.46,-819.055874,-819.045343,-819.044399,-819.092723,9
144925,C=C(C(C)=O)S(C)(=O)=O,-3.2393,78.98,-0.27034,-0.08126,0.18908,0.127712,36.631,-819.054828,-819.044541,-819.043597,-819.090637,9
144926,CC(=O)C#CS(C)(=O)=O,-0.9067,82.01,-0.28436,-0.08423,0.20013,0.104173,35.242,-817.812465,-817.801988,-817.801044,-817.850033,9
144927,CC(=O)CCS(C)(=O)=O,-1.5197,78.25,-0.25569,-0.02426,0.23143,0.151261,37.984,-820.265951,-820.255281,-820.254336,-820.302354,9
144928,C=CC(C)(O)S(C)(=O)=O,-1.8874,82.72,-0.26412,-0.01649,0.24763,0.150662,39.533,-820.238664,-820.22798,-820.227035,-820.274255,9
144929,C#CC(C)(O)S(C)(=O)=O,0.3205,78.77,-0.26678,0.00289,0.26967,0.126528,39.079,-819.004221,-818.993522,-818.992578,-819.039605,9
144930,CC(O)C=CS(C)(=O)=O,3.3049,84.24,-0.27714,-0.03244,0.2447,0.150945,39.095,-820.234653,-820.223623,-820.222679,-820.271829,9
144931,C=C(C(C)O)S(C)(=O)=O,2.8166,80.91,-0.27641,-0.02827,0.24814,0.15124,39.213,-820.232422,-820.221646,-820.220702,-820.268376,9
144932,CC(O)C(C)S(C)(=O)=O,-0.5395,82.32,-0.2639,0.05014,0.31404,0.175001,40.637,-821.45176,-821.440721,-821.439777,-821.488073,9
144933,CC(O)C#CS(C)(=O)=O,4.0155,82.98,-0.27858,-0.02027,0.25831,0.127848,37.744,-818.992905,-818.981966,-818.981022,-819.031284,9
144934,CC(O)CCS(C)(=O)=O,5.518,82.27,-0.27194,0.04975,0.32169,0.174956,40.484,-821.447952,-821.436709,-821.435765,-821.485353,9
144935,C=COC(C)S(C)(=O)=O,-3.813,80.95,-0.24713,0.01308,0.26021,0.150845,38.603,-820.229135,-820.218282,-820.217338,-820.265927,9
144936,CCOC=CS(C)(=O)=O,4.0884,86.5,-0.25152,-0.01233,0.23919,0.151548,37.994,-820.236785,-820.225878,-820.224934,-820.274237,9
144937,C=C(OCC)S(C)(=O)=O,-2.5498,82.29,-0.26501,-0.02427,0.24074,0.150848,38.517,-820.229784,-820.218844,-820.2179,-820.266857,9
144938,CCOC(C)S(C)(=O)=O,-0.1381,84.3,-0.25214,0.05115,0.30329,0.173853,40.667,-821.439956,-821.428354,-821.42741,-821.478038,9
144939,CCOCCS(C)(=O)=O,-2.9112,83.65,-0.26592,0.05798,0.3239,0.174685,39.576,-821.435435,-821.424033,-821.423089,-821.47397,9
144940,CC(=O)C=CS(N)(=O)=O,-2.0398,79.15,-0.26685,-0.08632,0.18053,0.116896,35.899,-835.110937,-835.100721,-835.099777,-835.147308,9
144941,C=C(C(C)=O)S(N)(=O)=O,-1.4724,75.0,-0.26177,-0.07764,0.18413,0.116709,36.515,-835.100846,-835.090741,-835.089797,-835.136393,9
144942,CC(=O)C#CS(N)(=O)=O,-0.4114,77.62,-0.27929,-0.08025,0.19904,0.09335,34.898,-833.86718,-833.856856,-833.855912,-833.904948,9
144943,CC(=O)CCS(N)(=O)=O,0.1917,75.5,-0.25764,-0.02102,0.23662,0.1399,37.704,-836.32702,-836.316077,-836.315133,-836.365418,9
144944,C=CC(C)(O)S(N)(=O)=O,1.2918,77.37,-0.25877,-0.00424,0.25453,0.139765,39.437,-836.296948,-836.286238,-836.285294,-836.332428,9
144945,C#CC(C)(O)S(N)(=O)=O,1.2523,74.57,-0.27176,0.00451,0.27627,0.116017,38.379,-835.059593,-835.04923,-835.048286,-835.094573,9
144946,CC(O)C=CS(N)(=O)=O,2.4164,80.02,-0.27055,-0.02697,0.24358,0.140352,38.504,-836.290546,-836.27975,-836.278806,-836.327412,9
144947,C=C(C(C)O)S(N)(=O)=O,0.2767,76.9,-0.26829,-0.01478,0.25351,0.140669,38.601,-836.288443,-836.277875,-836.276931,-836.324455,9
144948,CC(O)C(C)S(N)(=O)=O,-1.218,77.78,-0.26405,0.05067,0.31472,0.164417,40.088,-837.508929,-837.498143,-837.497199,-837.544668,9
144949,CC(O)C#CS(N)(=O)=O,5.0151,78.93,-0.27721,-0.0193,0.25791,0.117404,37.06,-835.048093,-835.037494,-835.03655,-835.085972,9
144950,CC(O)CCS(N)(=O)=O,-3.1407,78.52,-0.2767,0.05665,0.33335,0.164123,39.952,-837.505986,-837.494859,-837.493915,-837.543243,9
144951,C=COC(C)S(N)(=O)=O,1.1029,79.8,-0.23014,0.02819,0.25833,0.139592,38.498,-836.283147,-836.272386,-836.271442,-836.31979,9
144952,CCOC=CS(N)(=O)=O,3.0504,80.17,-0.25027,-0.00443,0.24584,0.141414,37.09,-836.293565,-836.283098,-836.282153,-836.330017,9
144953,C=C(OCC)S(N)(=O)=O,-0.5714,79.08,-0.24777,-0.00783,0.23994,0.140295,38.087,-836.279008,-836.268383,-836.267439,-836.315525,9
144954,CCOC(C)S(N)(=O)=O,2.132,78.78,-0.2599,0.05182,0.31172,0.163849,39.809,-837.493072,-837.481922,-837.480978,-837.530199,9
144955,CCOCCS(N)(=O)=O,-4.0698,78.12,-0.27385,0.05896,0.33281,0.164579,38.601,-837.494839,-837.484,-837.483055,-837.531896,9
144956,CC(O)CN(C)C(N)=S,3.5052,94.57,-0.19103,0.00876,0.19979,0.17887,40.131,-780.533294,-780.522148,-780.521204,-780.570586,9
144957,CC(=O)CNS(C)(=O)=O,-4.8013,75.07,-0.2666,-0.03606,0.23054,0.139738,37.506,-836.319741,-836.308982,-836.308038,-836.357153,9
144958,CC(O)CNS(C)(=O)=O,3.4314,78.78,-0.27131,0.05456,0.32587,0.163988,39.639,-837.5,-837.488966,-837.488022,-837.537107,9
144959,CC(=O)CNS(N)(=O)=O,-3.2093,71.79,-0.26668,-0.03387,0.23281,0.129112,36.569,-852.372644,-852.362156,-852.361212,-852.410309,9
144960,CC(O)(CN)S(N)(=O)=O,-1.312,74.34,-0.25686,0.05765,0.31451,0.15362,39.639,-853.560517,-853.549949,-853.549005,-853.595587,9
144961,CC(O)C(N)S(N)(=O)=O,1.4148,73.8,-0.25567,0.04967,0.30534,0.152974,40.283,-853.548929,-853.537825,-853.536881,-853.585163,9
144962,CC(O)CNS(N)(=O)=O,4.5646,73.75,-0.26412,0.04475,0.30887,0.152863,39.471,-853.548226,-853.537262,-853.536317,-853.58623,9
144963,C=COCS(=O)(=O)C=C,1.9403,84.45,-0.23217,-0.04922,0.18295,0.127821,35.904,-819.003988,-818.993668,-818.992724,-819.041067,9
144964,C#CS(=O)(=O)COC=C,-0.9839,76.89,-0.24627,-0.03166,0.21461,0.104669,34.663,-817.760621,-817.750756,-817.749812,-817.796567,9
144965,C=CS(=O)(=O)CC(C)=O,-0.8643,79.24,-0.26571,-0.04784,0.21787,0.127807,36.094,-819.049816,-819.039588,-819.038643,-819.085954,9
144966,C#CS(=O)(=O)CC(C)=O,0.5749,75.29,-0.26829,-0.0458,0.22249,0.103844,35.292,-817.799068,-817.788933,-817.787988,-817.835344,9
144967,C=CS(=O)(=O)CC(C)O,1.7339,81.54,-0.28021,-0.03615,0.24406,0.151494,38.606,-820.226746,-820.216035,-820.215091,-820.263192,9
144968,C#CS(=O)(=O)CC(C)O,-0.7709,78.32,-0.27614,-0.03247,0.24367,0.128397,37.001,-818.9901,-818.979932,-818.978988,-819.025664,9
144969,C=CS(=O)(=O)COCC,-1.6032,83.01,-0.25713,-0.03543,0.2217,0.151658,37.6,-820.220086,-820.209358,-820.208414,-820.257131,9
144970,C#CS(=O)(=O)COCC,-3.7107,79.68,-0.28559,-0.02554,0.26005,0.127504,36.652,-818.970433,-818.959707,-818.958763,-819.008061,9
144971,CCOCS(=O)(=O)CC,-1.5479,83.08,-0.25355,0.05347,0.30702,0.175067,39.66,-821.43689,-821.425592,-821.424648,-821.474595,9
144972,CCOCS(=O)(=O)NC,-2.2229,79.32,-0.25903,0.06003,0.31906,0.164062,38.889,-837.485779,-837.474544,-837.4736,-837.523597,9
144973,CC(O)CS(=O)(=O)NN,-4.7491,75.66,-0.25505,0.04409,0.29914,0.153228,39.253,-853.519352,-853.50849,-853.507545,-853.555707,9
144974,CCOCS(=O)(=O)NN,4.6673,76.41,-0.26497,0.04501,0.30998,0.153139,38.376,-853.503538,-853.492513,-853.491568,-853.540915,9
144975,CC(=O)n1ccc(Cl)c1,-2.0627,83.29,-0.23092,-0.04209,0.18883,0.110428,30.315,-822.334815,-822.326508,-822.325564,-822.368601,9
144976,CCOn1ccc(Cl)c1,-3.6085,85.29,-0.21553,0.0287,0.24423,0.132563,32.703,-823.443019,-823.433925,-823.432981,-823.478253,9
144977,CC(=O)n1cc(Cl)cn1,0.5551,79.57,-0.25713,-0.05388,0.20325,0.098732,29.085,-838.368239,-838.360084,-838.35914,-838.402061,9
144978,CCOn1cc(Cl)cn1,2.3003,81.8,-0.23852,0.00743,0.24595,0.121511,31.058,-839.487377,-839.478573,-839.477629,-839.522452,9
144979,CC(=O)N1CCNC1=S,-2.6722,89.18,-0.2173,-0.0352,0.1821,0.134922,31.966,-778.18632,-778.177425,-778.17648,-778.220848,9
144980,CCON1CCNC1=S,-1.4906,92.59,-0.20352,-0.00699,0.19653,0.157308,34.056,-779.294561,-779.285064,-779.28412,-779.33,9
144981,CC(=O)N1CCS1(=O)=O,1.4251,73.49,-0.2671,-0.00526,0.26184,0.118717,32.727,-835.118903,-835.109449,-835.108504,-835.154665,9
144982,CCON1CCS1(=O)=O,0.7751,78.1,-0.25386,0.03999,0.29385,0.141345,34.747,-836.232653,-836.222908,-836.221964,-836.268488,9
144983,C=CON1C=C[SH]=C1[NH],-0.2631,85.4,-0.2029,-0.00191,0.20099,0.107923,31.861,-776.866105,-776.857456,-776.856512,-776.900562,9
144984,CC(=O)N1C=C[SH]=C1[NH],-1.7459,84.96,-0.21516,-0.02734,0.18782,0.109491,31.206,-776.973885,-776.96552,-776.964576,-777.007542,9
144985,CCON1C=C[SH]=C1[NH],0.2396,88.65,-0.19464,0.00523,0.19987,0.131499,33.872,-778.080605,-778.071289,-778.070344,-778.115775,9
144986,CC(=O)N1CS(=O)(=O)C1,2.1993,74.28,-0.27046,-0.00196,0.2685,0.118316,32.88,-835.109564,-835.100176,-835.099232,-835.145453,9
144987,C=CON1S[CH]C=C1[NH],-0.1893,90.75,-0.21559,-0.0408,0.17479,0.107523,31.737,-776.850912,-776.842238,-776.841294,-776.885525,9
144988,CC(=O)N1[SH]=CC=C1[NH],0.6992,86.16,-0.2189,-0.0483,0.1706,0.10936,31.099,-776.954525,-776.946153,-776.945209,-776.988292,9
144989,CCON1[SH]=CC=C1[NH],0.099,88.93,-0.20577,-0.03399,0.17178,0.131437,33.434,-778.062029,-778.052913,-778.051968,-778.096684,9
144990,CC(=O)Nc1cccs1,0.1419,90.74,-0.20748,-0.01653,0.19095,0.121081,30.263,-760.928504,-760.920399,-760.919455,-760.962324,9
144991,CCON=c1cc[nH]s1,1.7691,95.45,-0.18645,-0.02242,0.16403,0.131296,33.763,-778.071077,-778.061581,-778.060637,-778.106912,9
144992,CC(=O)Nc1ccns1,-2.8736,85.16,-0.23482,-0.03337,0.20145,0.109557,30.94,-776.981992,-776.973169,-776.972225,-777.018776,9
144993,CC(=O)Nc1ccsc1,0.6874,90.39,-0.21372,-0.01278,0.20094,0.121273,30.067,-760.931504,-760.923501,-760.922557,-760.965191,9
144994,CC(=O)Nc1ccsn1,-0.1384,85.27,-0.22962,-0.0291,0.20052,0.109191,31.088,-776.980691,-776.971891,-776.970946,-777.016343,9
144995,CCONc1ccsn1,-1.8372,88.53,-0.2179,-0.02068,0.19722,0.132237,32.666,-778.09147,-778.082325,-778.081381,-778.127115,9
144996,CC(=O)Nc1cncs1,-2.6734,85.74,-0.21945,-0.02399,0.19546,0.10947,29.022,-776.985253,-776.977378,-776.976434,-777.018655,9
144997,CC(=O)Nc1cnsc1,-2.1147,85.75,-0.22927,-0.03208,0.19719,0.109592,28.87,-776.981226,-776.973403,-776.972459,-777.01483,9
144998,CC(=O)Nc1cscn1,0.3024,85.24,-0.22253,-0.02743,0.1951,0.109802,28.777,-776.994515,-776.98677,-776.985826,-777.027803,9
144999,CC(=O)Nc1nccs1,1.0409,85.71,-0.22135,-0.02403,0.19732,0.109739,30.832,-776.995589,-776.986924,-776.98598,-777.030928,9
145000,CC(=O)N=c1[nH]ccs1,-3.4456,88.51,-0.2153,-0.02508,0.19022,0.109723,30.992,-776.986224,-776.977744,-776.9768,-777.02012,9
145001,CCO[N]C1=[SH]C=CN1,1.9285,91.14,-0.17807,0.01587,0.19394,0.131516,34.17,-778.091609,-778.082091,-778.081147,-778.127554,9
145002,C=CN(C(C)=O)C(N)=S,-3.4368,91.9,-0.21086,-0.04039,0.17047,0.131933,35.249,-778.164657,-778.154982,-778.154038,-778.199916,9
145003,C=CN(OCC)C(N)=S,-4.734,98.11,-0.2094,-0.02045,0.18895,0.154616,37.866,-779.28531,-779.274823,-779.273879,-779.321542,9
145004,CCON(CC)C(N)=S,-1.4359,95.87,-0.19758,-0.00143,0.19615,0.177698,39.926,-780.48386,-780.472581,-780.471637,-780.521458,9
145005,CCON(C)C(=S)NC,-4.7779,97.19,-0.19916,0.00351,0.20267,0.177169,39.907,-780.485632,-780.47398,-780.473036,-780.523758,9
145006,C=CC(C)ONC(N)=S,-0.3019,92.88,-0.2069,-0.01377,0.19313,0.154037,38.443,-779.272585,-779.261876,-779.260932,-779.30976,9
145007,C#CC(C)ONC(N)=S,-2.0093,88.49,-0.20324,-0.01449,0.18875,0.130222,37.483,-778.036729,-778.02633,-778.025386,-778.073079,9
145008,CC(=O)NCS(C)(=O)=O,-1.076,77.94,-0.25839,0.01215,0.27054,0.140157,37.432,-836.335666,-836.324783,-836.323838,-836.373632,9
145009,C=NOC(C)S(C)(=O)=O,-0.4017,81.33,-0.25553,-0.01434,0.24119,0.138237,37.87,-836.244712,-836.233934,-836.23299,-836.281505,9
145010,CCON=CS(C)(=O)=O,4.1393,83.94,-0.26964,-0.04047,0.22917,0.138546,37.626,-836.244969,-836.233941,-836.232997,-836.282928,9
145011,CCON(C)S(C)(=O)=O,-1.9957,80.42,-0.26029,0.06263,0.32292,0.162248,39.817,-837.44493,-837.433679,-837.432734,-837.481694,9
145012,CC(=O)NC(=S)N1CC1,-2.107,93.26,-0.21067,-0.03796,0.17271,0.132107,31.81,-778.135939,-778.126761,-778.125816,-778.17176,9
145013,CCONC(=S)N1CC1,0.7387,93.62,-0.20759,-0.0242,0.18339,0.154875,35.722,-779.245047,-779.234831,-779.233887,-779.281847,9
145014,[CH2]C=NC(=S)NC(C)=O,2.0436,99.61,-0.22574,-0.0529,0.17284,0.131961,35.369,-778.166747,-778.156645,-778.155701,-778.20434,9
145015,CCONC(=S)N(C)C,-1.9151,97.48,-0.19678,-0.00166,0.19512,0.177228,39.638,-780.470347,-780.458736,-780.457792,-780.508745,9
145016,[CH2]C=NC(=S)NOCC,-0.0817,97.02,-0.20748,-0.02835,0.17913,0.154566,37.543,-779.266352,-779.255593,-779.254649,-779.303684,9
145017,CC(=O)NCS(N)(=O)=O,-3.9446,72.16,-0.26561,-0.00595,0.25966,0.130219,36.461,-852.395056,-852.384776,-852.383832,-852.43143,9
145018,C=NOC(C)S(N)(=O)=O,-3.0766,76.11,-0.26359,-0.02127,0.24232,0.127728,37.245,-852.30245,-852.291998,-852.291053,-852.338591,9
145019,CCON=CS(N)(=O)=O,-5.1125,79.62,-0.27162,-0.04097,0.23065,0.128117,36.89,-852.300344,-852.289677,-852.288733,-852.33764,9
145020,CCON(C)S(N)(=O)=O,-4.6631,76.3,-0.26231,0.04419,0.3065,0.151448,39.166,-853.495285,-853.4843,-853.483356,-853.531973,9
145021,CC(=O)N(N)S(C)(=O)=O,-0.0885,73.55,-0.2639,-0.00746,0.25644,0.129095,37.078,-852.352748,-852.342289,-852.341344,-852.388712,9
145022,CC(=O)NNS(C)(=O)=O,2.1321,72.61,-0.267,0.00172,0.26872,0.128738,36.887,-852.360225,-852.349661,-852.348717,-852.397111,9
145023,C=CS(=O)(=O)NC(C)=O,2.1903,74.66,-0.27047,-0.04087,0.2296,0.116659,35.572,-835.119411,-835.109156,-835.108212,-835.1559,9
145024,C#CS(=O)(=O)NC(C)=O,-2.5038,72.14,-0.27913,-0.03402,0.24511,0.093058,34.562,-833.871415,-833.861404,-833.860459,-833.90748,9
145025,C=CS(=O)(=O)NOCC,2.4071,80.16,-0.2748,-0.03744,0.23736,0.139523,37.175,-836.224705,-836.214029,-836.213084,-836.262074,9
145026,C#CS(=O)(=O)NOCC,-2.0498,76.8,-0.28188,-0.02676,0.25512,0.116318,36.089,-834.982969,-834.972669,-834.971724,-835.019316,9
145027,CCONS(=O)(=O)CC,-1.9274,80.3,-0.26827,0.04968,0.31795,0.163241,39.169,-837.446089,-837.434925,-837.433981,-837.483537,9
145028,CC(=O)NS(=O)(=O)CN,2.0693,74.02,-0.25873,-0.01,0.24873,0.129666,36.949,-852.384401,-852.373745,-852.372801,-852.421239,9
145029,CCONS(=O)(=O)CN,3.0656,77.1,-0.25541,0.046,0.30141,0.152567,38.564,-853.487999,-853.477069,-853.476125,-853.525276,9
145030,CCONS(=O)(=O)NC,-2.0494,76.17,-0.26602,0.05491,0.32093,0.152465,38.24,-853.493503,-853.482572,-853.481628,-853.530622,9
145031,CC(=O)Oc1cccs1,-0.2764,84.51,-0.22131,-0.02028,0.20103,0.108261,30.997,-780.80109,-780.792353,-780.791409,-780.836581,9
145032,CC(=O)Oc1ccsc1,0.6659,83.84,-0.2296,-0.0149,0.2147,0.108275,30.959,-780.804638,-780.795921,-780.794977,-780.840352,9
145033,C=CC(C)OS(C)(=O)=O,-0.8135,79.99,-0.26238,0.01481,0.27719,0.151325,38.053,-820.245979,-820.235315,-820.234371,-820.282921,9
145034,C#CC(C)OS(C)(=O)=O,1.3539,77.9,-0.27993,0.00998,0.28991,0.127244,37.388,-819.011401,-819.000835,-818.999891,-819.048537,9
145035,CC(=NN)OS(C)(=O)=O,4.0739,75.4,-0.24076,-0.00614,0.23462,0.128312,37.252,-852.338481,-852.327892,-852.326948,-852.375129,9
145036,C=CC(C)OS(N)(=O)=O,0.3456,75.13,-0.26188,0.01229,0.27417,0.140724,37.416,-836.291955,-836.281597,-836.280652,-836.327809,9
145037,C#CC(C)OS(N)(=O)=O,-0.5615,72.34,-0.27401,0.01593,0.28994,0.116514,36.911,-835.058241,-835.047962,-835.047018,-835.094278,9
145038,C=COS(=O)(=O)C1CC1,0.0613,77.8,-0.26078,0.00918,0.26996,0.129583,34.254,-819.01762,-819.008146,-819.007201,-819.052978,9
145039,CC(=O)S(=O)(=O)C1CC1,0.2729,77.86,-0.25633,-0.05411,0.20222,0.128551,35.249,-819.038793,-819.028695,-819.027751,-819.07504,9
145040,CC(O)S(=O)(=O)C1CC1,1.6194,79.73,-0.27143,0.04504,0.31647,0.153032,36.962,-820.22487,-820.21486,-820.213915,-820.260262,9
145041,CCOS(=O)(=O)C1CC1,0.4993,79.19,-0.29829,0.05814,0.35643,0.153361,35.927,-820.234164,-820.224092,-820.223148,-820.270748,9
145042,C=COS(=O)(=O)C1CN1,-0.2637,75.69,-0.26093,0.0064,0.26733,0.118032,33.411,-835.054152,-835.044709,-835.043765,-835.089954,9
145043,CC(=O)S(=O)(=O)C1CN1,-0.0581,74.63,-0.25505,-0.05774,0.19731,0.116959,34.495,-835.071152,-835.061092,-835.060148,-835.10754,9
145044,CC(O)S(=O)(=O)C1CN1,-0.3261,75.84,-0.26071,0.0368,0.29751,0.141549,36.146,-836.261203,-836.251217,-836.250273,-836.296585,9
145045,CCOS(=O)(=O)C1CN1,0.6778,76.17,-0.27261,0.04372,0.31633,0.141815,35.139,-836.267967,-836.257897,-836.256953,-836.304716,9
145046,C#CCS(=O)(=O)OC=C,-0.5345,79.09,-0.26672,-0.00951,0.25721,0.104165,34.92,-817.793786,-817.783835,-817.782891,-817.830092,9
145047,C=CCS(=O)(=O)C(C)=O,-0.9331,80.0,-0.2527,-0.05876,0.19394,0.127201,36.727,-819.048107,-819.037383,-819.036438,-819.085214,9
145048,C#CCS(=O)(=O)C(C)=O,-0.1515,76.99,-0.25915,-0.06284,0.19631,0.103002,36.109,-817.813072,-817.802522,-817.801578,-817.84987,9
145049,C=C(C)S(=O)(=O)C(C)O,-2.1944,82.37,-0.26951,-0.03534,0.23417,0.151321,38.948,-820.23842,-820.227644,-820.2267,-820.274759,9
145050,C=CCS(=O)(=O)C(C)O,0.2377,83.84,-0.25866,-0.00791,0.25075,0.151693,38.452,-820.237683,-820.226895,-820.225951,-820.274422,9
145051,C#CCS(=O)(=O)C(C)O,-0.6553,78.55,-0.26381,0.0082,0.27201,0.127672,37.747,-819.003412,-818.992973,-818.992028,-819.039065,9
145052,CC=CS(=O)(=O)OCC,-0.9683,84.13,-0.28082,-0.02796,0.25286,0.151825,37.754,-820.247493,-820.236621,-820.235677,-820.28504,9
145053,C=C(C)S(=O)(=O)OCC,-0.886,81.19,-0.28005,-0.02239,0.25766,0.151815,37.967,-820.24506,-820.234292,-820.233348,-820.282165,9
145054,CCOS(=O)(=O)C(C)C,-0.492,82.45,-0.28178,0.06245,0.34423,0.175055,40.028,-821.461535,-821.45008,-821.449136,-821.499626,9
145055,CC#CS(=O)(=O)OCC,-1.1451,82.87,-0.28111,-0.01549,0.26562,0.128236,36.581,-819.008616,-818.997514,-818.99657,-819.048707,9
145056,C=CCS(=O)(=O)OCC,0.6003,82.67,-0.27211,-0.00878,0.26333,0.152045,37.355,-820.242471,-820.231713,-820.230769,-820.280169,9
145057,C#CCS(=O)(=O)OCC,0.4697,77.78,-0.2803,0.01298,0.29328,0.127813,36.72,-819.00857,-818.997934,-818.996989,-819.046407,9
145058,CC(=O)S(=O)(=O)C=CN,3.6803,80.27,-0.24018,-0.03813,0.20205,0.116531,37.141,-835.109788,-835.098947,-835.098003,-835.146874,9
145059,CC(O)S(=O)(=O)C=CN,4.1365,81.16,-0.23915,-0.00641,0.23274,0.141065,38.756,-836.299562,-836.288849,-836.287905,-836.335688,9
145060,CCOS(=O)(=O)C=CN,3.3622,80.43,-0.23806,-0.00416,0.2339,0.141619,37.602,-836.305344,-836.294777,-836.293833,-836.341865,9
145061,CCOS(=O)(=O)C(C)N,0.9195,78.84,-0.25667,0.06024,0.31691,0.164118,39.602,-837.501477,-837.490273,-837.489329,-837.53895,9
145062,CCOS(=O)(=O)CCN,0.6657,78.91,-0.24344,0.0632,0.30664,0.164528,38.933,-837.495366,-837.483981,-837.483037,-837.534178,9
145063,CCOS(=O)(=O)CNC,0.5975,80.19,-0.24241,0.05529,0.2977,0.164154,38.574,-837.489822,-837.478496,-837.477552,-837.5285,9
145064,CC(=O)S(=O)(=O)C(=N)N,0.2968,73.23,-0.25716,-0.07835,0.17881,0.105002,36.041,-851.16684,-851.15643,-851.155486,-851.203482,9
145065,CC(O)S(=O)(=O)C(=N)N,0.4836,74.85,-0.26371,-0.02838,0.23533,0.129635,37.553,-852.359238,-852.348906,-852.347962,-852.394886,9
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145166,CCS(=O)(=O)CCOC,2.275,82.01,-0.26769,0.05305,0.32074,0.175611,39.307,-821.430104,-821.419041,-821.418097,-821.466629,9
145167,C=CS(=O)(=O)CN1CC1,0.2384,83.73,-0.25105,-0.03926,0.21179,0.141241,34.911,-799.108017,-799.098323,-799.097379,-799.143688,9
145168,CCS(=O)(=O)CN1CC1,2.634,83.31,-0.25601,0.05654,0.31255,0.164894,36.893,-800.330509,-800.320324,-800.31938,-800.366346,9
145169,CCS(=O)(=O)CN(C)C,-3.1731,86.8,-0.23034,0.05436,0.2847,0.18707,40.729,-801.551685,-801.540284,-801.53934,-801.588692,9
145170,C=CS(=O)(=O)CNC=N,0.2904,82.54,-0.23731,-0.0431,0.19421,0.130236,35.518,-815.205692,-815.195611,-815.194667,-815.242238,9
145171,CCS(=O)(=O)CN=CN,-3.7398,84.19,-0.2367,0.0073,0.244,0.152936,38.544,-816.430082,-816.419202,-816.418258,-816.467028,9
145172,C=CS(=O)(=O)CNC=O,-1.5485,76.51,-0.26683,-0.0504,0.21643,0.117829,34.511,-835.105758,-835.095862,-835.094918,-835.142009,9
145173,CCS(=O)(=O)CNC=O,-1.9466,78.03,-0.26543,0.00733,0.27276,0.141266,36.408,-836.325335,-836.314806,-836.313862,-836.362581,9
145174,[CH2][N][N][CH]S(=O)(=O)C=C,-2.9351,85.89,-0.26446,-0.07371,0.19075,0.104343,33.972,-813.958902,-813.948967,-813.948023,-813.995676,9
145175,C=CS(=O)(=O)CNN=C,-2.98,82.43,-0.23421,-0.03994,0.19427,0.12882,35.786,-815.168261,-815.158213,-815.157268,-815.204259,9
145176,C=NN=CS(=O)(=O)CC,1.9037,85.54,-0.27543,-0.05949,0.21594,0.127652,36.05,-815.176904,-815.166421,-815.165477,-815.21395,9
145177,CCS(=O)(=O)C=NNC,4.4233,88.32,-0.24361,-0.0338,0.20981,0.151589,38.581,-816.383349,-816.372199,-816.371255,-816.420956,9
145178,CCS(=O)(=O)C(=N)NC,-1.0245,81.28,-0.25295,-0.02043,0.23252,0.153273,38.247,-816.420412,-816.409462,-816.408518,-816.457317,9
145179,C=NNCS(=O)(=O)CC,-1.1896,86.3,-0.23028,-0.00077,0.22951,0.152102,37.743,-816.383712,-816.37293,-816.371985,-816.42106,9
145180,CCS(=O)(=O)C(=N)NO,-1.2116,75.11,-0.24905,-0.03357,0.21548,0.129065,37.008,-852.304108,-852.293694,-852.292749,-852.340054,9
145181,CCS(=O)(=O)C=NOC,-2.3599,82.77,-0.27843,-0.0503,0.22813,0.138917,37.509,-836.239101,-836.22812,-836.227176,-836.276617,9
145182,C#CC(=O)S(=O)(=O)C=C,-1.2152,77.21,-0.2716,-0.1065,0.1651,0.080395,31.588,-816.584557,-816.575683,-816.574739,-816.618597,9
145183,C=CC(=O)S(=O)(=O)CC,-0.3884,80.58,-0.25676,-0.0889,0.16786,0.12822,36.311,-819.048636,-819.038207,-819.037263,-819.084913,9
145184,C#CC(=O)S(=O)(=O)CC,-0.1922,78.56,-0.26991,-0.0984,0.17151,0.103874,35.585,-817.80729,-817.796916,-817.795972,-817.84378,9
145185,C=CC(O)S(=O)(=O)CC,2.3959,82.98,-0.26329,-0.02348,0.23981,0.151017,39.078,-820.22796,-820.216875,-820.215931,-820.265037,9
145186,C#CC(O)S(=O)(=O)CC,0.2976,78.56,-0.27236,-0.00396,0.2684,0.127695,37.735,-818.997764,-818.987248,-818.986304,-819.033722,9
145187,C=COCS(=O)(=O)CC,0.9808,82.62,-0.23594,0.02104,0.25698,0.151352,37.908,-820.226513,-820.215677,-820.214733,-820.263911,9
145188,C=CS(=O)(=O)CON=C,-2.9986,79.88,-0.26422,-0.03991,0.22431,0.115855,34.873,-835.024014,-835.013991,-835.013047,-835.060534,9
145189,CCS(=O)(=O)C(=O)NC,1.4767,78.34,-0.25692,-0.01658,0.24034,0.140977,37.422,-836.332397,-836.321437,-836.320493,-836.369607,9
145190,C=NOCS(=O)(=O)CC,-3.2617,80.64,-0.26117,-0.03024,0.23093,0.139229,36.89,-836.242756,-836.232079,-836.231134,-836.28015,9
145191,CCS(=O)(=O)N1CC1C,-1.9002,83.92,-0.27711,0.0538,0.33091,0.164375,37.756,-800.342244,-800.331703,-800.330758,-800.378774,9
145192,C=CS(=O)(=O)N1CCC1,-1.5002,82.34,-0.25305,-0.02785,0.2252,0.142879,33.817,-799.131536,-799.122126,-799.121182,-799.167217,9
145193,CCS(=O)(=O)N1CCC1,-1.3104,82.1,-0.25465,0.06982,0.32447,0.166211,35.855,-800.350418,-800.340403,-800.339459,-800.386855,9
145194,C=CS(=O)(=O)NC1CC1,1.7842,81.29,-0.26935,-0.03195,0.2374,0.14211,35.257,-799.131864,-799.122285,-799.121341,-799.167223,9
145195,CCS(=O)(=O)NC1CC1,-2.2709,82.28,-0.2678,0.06737,0.33517,0.165507,37.248,-800.350343,-800.340123,-800.339179,-800.386512,9
145196,C#CCNS(=O)(=O)C=C,-1.7925,81.01,-0.27523,-0.03789,0.23734,0.117116,35.829,-797.906094,-797.896062,-797.895118,-797.942247,9
145197,C=CN(C)S(=O)(=O)CC,-0.4255,84.24,-0.22608,0.01331,0.23939,0.164148,38.961,-800.355205,-800.344211,-800.343267,-800.391881,9
145198,CC=CNS(=O)(=O)CC,-1.1201,88.2,-0.22041,0.02863,0.24904,0.163782,39.495,-800.370145,-800.358935,-800.357991,-800.407924,9
145199,C=C(C)NS(=O)(=O)CC,-1.6293,84.07,-0.22655,0.02332,0.24987,0.163901,39.542,-800.368463,-800.35752,-800.356576,-800.405141,9
145200,CCS(=O)(=O)NC(C)C,1.2855,85.38,-0.26607,0.06123,0.3273,0.187307,41.248,-801.577926,-801.566501,-801.565557,-801.615337,9
145201,C=CCNS(=O)(=O)CC,0.1229,85.18,-0.26357,0.00507,0.26864,0.164692,38.451,-800.359433,-800.348643,-800.347698,-800.396676,9
145202,C#CCNS(=O)(=O)CC,3.8463,79.39,-0.27977,0.02013,0.2999,0.140609,37.874,-799.126135,-799.115614,-799.11467,-799.162378,9
145203,C=CS(=O)(=O)NCC#N,-2.8706,76.75,-0.29352,-0.04929,0.24423,0.106633,33.918,-814.009506,-813.999765,-813.99882,-814.04576,9
145204,CCS(=O)(=O)N(C)C=N,2.4349,81.21,-0.25362,0.00122,0.25484,0.152969,37.881,-816.420144,-816.409196,-816.408252,-816.45717,9
145205,CCS(=O)(=O)NC(C)=N,1.5628,81.07,-0.2681,0.00879,0.27689,0.152974,38.162,-816.434846,-816.424184,-816.42324,-816.471558,9
145206,CCS(=O)(=O)NCC#N,-3.7624,75.87,-0.29681,0.00579,0.3026,0.130232,35.795,-815.229734,-815.219487,-815.218543,-815.266547,9
145207,CCS(=O)(=O)NCCN,1.9914,82.28,-0.24767,0.05714,0.30481,0.177196,40.116,-817.614099,-817.602693,-817.601749,-817.652505,9
145208,C=CS(=O)(=O)NCC=O,-2.4568,76.46,-0.25685,-0.04383,0.21302,0.116609,35.07,-835.086058,-835.075837,-835.074893,-835.123559,9
145209,CCS(=O)(=O)N(C)C=O,-1.3262,76.7,-0.2781,-0.00942,0.26868,0.140709,36.85,-836.321666,-836.310989,-836.310044,-836.358069,9
145210,CCS(=O)(=O)NC(C)=O,-1.9216,76.5,-0.27461,-0.00783,0.26678,0.140295,37.474,-836.339738,-836.328949,-836.328005,-836.376598,9
145211,CCS(=O)(=O)NCC=O,2.6174,75.48,-0.25659,-0.03773,0.21886,0.140171,36.954,-836.304823,-836.294106,-836.293162,-836.342478,9
145212,CCS(=O)(=O)NCCO,0.8991,77.97,-0.26467,0.05673,0.3214,0.164455,39.439,-837.493242,-837.48196,-837.481015,-837.531591,9
145213,C=NN(C)S(=O)(=O)CC,-0.4273,81.9,-0.24464,-0.0156,0.22904,0.151871,38.189,-816.381307,-816.370498,-816.369553,-816.417544,9
145214,CCS(=O)(=O)N(C)NC,-0.1775,83.37,-0.24511,0.05757,0.30268,0.175601,40.532,-817.579202,-817.567683,-817.566739,-817.616534,9
145215,CCS(=O)(=O)NC=NC,-0.0429,85.24,-0.25587,0.00983,0.2657,0.152599,38.067,-816.427888,-816.416969,-816.416025,-816.465209,9
145216,CCS(=O)(=O)NC=NO,0.0697,76.89,-0.23283,0.00989,0.24272,0.128757,37.201,-852.314673,-852.304063,-852.303119,-852.351598,9
145217,CCS(=O)(=O)NC(N)=O,-2.7765,72.66,-0.27936,0.02209,0.30145,0.130015,37.049,-852.403304,-852.392855,-852.391911,-852.439541,9
145218,CCS(=O)(=O)N(C)OC,-1.1429,79.88,-0.25774,0.05447,0.31221,0.16279,39.622,-837.439131,-837.427983,-837.427039,-837.475542,9
145219,C=CS(=O)(=O)NN1CC1,2.2113,79.77,-0.23672,-0.03254,0.20418,0.129546,34.512,-815.133216,-815.123642,-815.122697,-815.169315,9
145220,CCS(=O)(=O)NN1CC1,0.5135,80.06,-0.23214,0.0513,0.28344,0.153217,36.447,-816.352107,-816.342041,-816.341097,-816.388077,9
145221,C=CN(N)S(=O)(=O)CC,0.6441,81.09,-0.22194,0.02327,0.24521,0.152876,38.671,-816.376083,-816.365217,-816.364273,-816.412641,9
145222,CC=NNS(=O)(=O)CC,-3.1734,86.49,-0.25206,-0.01189,0.24017,0.151477,38.49,-816.399204,-816.388258,-816.387314,-816.436124,9
145223,CCS(=O)(=O)NN(C)C,0.6717,83.24,-0.22117,0.05774,0.27891,0.175356,40.569,-817.57969,-817.568355,-817.567411,-817.616603,9
145224,C=CS(=O)(=O)NNC=O,1.1844,74.27,-0.25464,-0.04881,0.20583,0.106118,33.994,-851.1281,-851.118257,-851.117313,-851.164493,9
145225,CCS(=O)(=O)N(N)C=O,-0.8439,74.07,-0.27799,-0.00815,0.26984,0.129748,36.445,-852.343817,-852.333438,-852.332494,-852.379753,9
145226,CCS(=O)(=O)NNC=O,1.6979,73.92,-0.26726,0.0029,0.27016,0.129556,35.991,-852.34864,-852.338319,-852.337375,-852.385159,9
145227,C=CN(O)S(=O)(=O)CC,1.1116,79.13,-0.24247,-0.00364,0.23883,0.13916,38.27,-836.232593,-836.221889,-836.220945,-836.268852,9
145228,CCS(=O)(=O)N(O)C=N,-0.4848,74.72,-0.25081,-0.01373,0.23708,0.128355,37.165,-852.298325,-852.287759,-852.286814,-852.334249,9
145229,C=CS(=O)(=O)OC1CC1,-1.0256,77.53,-0.28767,-0.04114,0.24653,0.129396,34.163,-819.013033,-819.003612,-819.002668,-819.048566,9
145230,CCS(=O)(=O)OC1CC1,0.6599,79.14,-0.28708,0.05703,0.34411,0.152649,36.246,-820.230851,-820.220713,-820.219769,-820.267701,9
145231,C#CCOS(=O)(=O)C=C,-0.5378,78.05,-0.2813,-0.04523,0.23607,0.10445,34.655,-817.787354,-817.777345,-817.7764,-817.824502,9
145232,CC=COS(=O)(=O)CC,2.0804,83.16,-0.25,0.01094,0.26094,0.151567,37.959,-820.25062,-820.239799,-820.238855,-820.287696,9
145233,C=C(C)OS(=O)(=O)CC,-1.3318,80.65,-0.25463,0.01116,0.26579,0.151519,38.043,-820.250816,-820.24019,-820.239246,-820.287336,9
145234,CCS(=O)(=O)OC(C)C,0.6974,82.45,-0.28052,0.05808,0.3386,0.174857,40.042,-821.464407,-821.453054,-821.45211,-821.502532,9
145235,C=CCOS(=O)(=O)CC,-0.9017,82.66,-0.27725,-0.00692,0.27033,0.151901,37.382,-820.242571,-820.231664,-820.23072,-820.280919,9
145236,C#CCOS(=O)(=O)CC,-0.7488,78.03,-0.28121,0.0054,0.28661,0.127846,36.699,-819.007574,-818.99695,-818.996005,-819.04535,9
145237,CCS(=O)(=O)OCCN,-0.6793,78.32,-0.24761,0.05379,0.3014,0.165073,38.74,-837.498865,-837.487768,-837.486823,-837.536644,9
145238,CCS(=O)(=O)OC=NN,0.2403,77.37,-0.23179,0.00665,0.23844,0.128982,36.586,-852.328451,-852.317924,-852.31698,-852.365744,9
145239,CCS(=O)(=O)OC(=N)N,0.5223,73.42,-0.25959,0.02349,0.28308,0.130126,36.218,-852.380693,-852.370703,-852.369759,-852.416423,9
145240,C[CH][N]OS(=O)(=O)CC,3.0785,81.88,-0.28641,-0.02128,0.26513,0.139027,37.402,-836.269362,-836.258583,-836.257639,-836.306344,9
145241,C=CS(=O)(=O)ONC=N,-0.887,75.19,-0.25518,-0.05226,0.20292,0.10549,33.865,-851.084371,-851.074733,-851.073789,-851.120581,9
145242,CCS(=O)(=O)O[N]C=N,3.86,77.65,-0.24964,0.00412,0.25376,0.128759,36.983,-852.324588,-852.314004,-852.313059,-852.361952,9
145243,ClC1=C(Cl)[C]2C=C[C]1N2,-0.0629,92.98,-0.2017,-0.11971,0.08199,0.071975,27.055,-1205.250033,-1205.242883,-1205.241939,-1205.282764,9
145244,[CH2]c1[nH]c([CH2])c(Cl)c1Cl,-0.0003,104.12,-0.19921,-0.05842,0.14079,0.095315,32.184,-1206.675281,-1206.666367,-1206.665423,-1206.710733,9
145245,Cl[C]1[C]2C=C[C](O2)[C]1Cl,-0.0534,89.84,-0.2148,-0.12978,0.08502,0.05775,27.169,-1225.124479,-1225.117223,-1225.116278,-1225.157236,9
145246,[CH2]c1oc([CH2])c(Cl)c1Cl,0.0001,99.71,-0.21728,-0.06793,0.14935,0.083413,30.233,-1226.54826,-1226.540045,-1226.539101,-1226.582033,9
145248,ClC1=C(Cl)C23CCC12S3,-1.605,97.64,-0.23719,-0.06244,0.17475,0.081805,29.54,-1549.421585,-1549.413471,-1549.412527,-1549.455782,9
145249,Clc1cc2n(c1)CC=C2,-3.6217,89.54,-0.19569,-0.02165,0.17404,0.113213,27.375,-785.178647,-785.17162,-785.170676,-785.210586,9
145250,Clc1cc2n(c1)C=CC2,3.5041,88.29,-0.20514,-0.01199,0.19315,0.112883,27.573,-785.176152,-785.169111,-785.168166,-785.20807,9
145251,Clc1cc2n(c1)CCC2,-4.121,88.44,-0.20192,0.03707,0.23899,0.137265,28.873,-786.384118,-786.37661,-786.375666,-786.416673,9
145252,Clc1cc2cc[nH]n2c1,-4.4477,85.06,-0.181,0.01529,0.19629,0.100438,26.395,-801.196613,-801.189815,-801.188871,-801.228289,9
145253,Clc1cc2n(c1)N=CC2,-3.4015,84.8,-0.21442,-0.03749,0.17693,0.100977,26.535,-801.209348,-801.202469,-801.201525,-801.241174,9
145254,Clc1cc2n(c1)NCC2,4.1099,85.44,-0.19973,0.03849,0.23822,0.125497,28.478,-802.390285,-802.382824,-802.38188,-802.422775,9
145255,Clc1cc2ccon2c1,2.154,81.02,-0.2032,-0.00948,0.19372,0.088579,26.333,-821.05273,-821.045882,-821.044938,-821.084541,9
145256,O=C1Cc2cc(Cl)cn21,-0.4003,82.04,-0.23369,-0.03839,0.1953,0.088441,26.475,-821.101574,-821.094456,-821.093512,-821.134008,9
145257,Clc1cc2n(c1)OCC2,-3.8093,81.77,-0.20669,0.03358,0.24027,0.112187,27.954,-822.246976,-822.239584,-822.23864,-822.279432,9
145258,Clc1cc2ccsn2c1,2.2872,96.49,-0.20001,-0.02998,0.17003,0.085833,27.866,-1144.076211,-1144.068972,-1144.068028,-1144.108752,9
145259,Clc1cc2n(c1)C=NC2,0.9581,83.74,-0.22311,-0.02945,0.19366,0.101724,26.218,-801.233146,-801.226312,-801.225368,-801.264967,9
145260,O=C1Cn2cc(Cl)cc21,0.2067,83.93,-0.2366,-0.05021,0.18639,0.08857,26.403,-821.089907,-821.082771,-821.081826,-821.122356,9
145261,Clc1cc2n(c1)CCN2,4.5436,84.92,-0.18053,0.04326,0.22379,0.125712,28.588,-802.420765,-802.413322,-802.412377,-802.453188,9
145262,Clc1cc2nc[nH]n2c1,-3.6943,80.61,-0.19962,-0.00222,0.1974,0.088878,25.042,-817.253939,-817.247337,-817.246393,-817.285551,9
145263,Clc1cc2ncon2c1,0.1446,76.8,-0.21977,-0.02971,0.19006,0.076938,25.108,-837.109677,-837.102953,-837.102009,-837.141607,9
145264,Clc1cc2ncsn2c1,2.7989,93.07,-0.21558,-0.04456,0.17102,0.074186,26.726,-1160.13089,-1160.123843,-1160.122899,-1160.163319,9
145265,Clc1cc2[nH]ncn2c1,1.4209,79.64,-0.19693,-0.00039,0.19654,0.089735,26.741,-817.269841,-817.26274,-817.261796,-817.301872,9
145266,Clc1cc2occn2c1,-3.3721,79.23,-0.2062,0.00279,0.20899,0.089201,26.095,-821.09718,-821.090469,-821.089525,-821.12877,9
145267,Clc1cc2n(c1)CCO2,-4.0892,80.57,-0.19289,0.03579,0.22868,0.112975,27.622,-822.295463,-822.288106,-822.287162,-822.327981,9
145268,Clc1cc2ocnn2c1,2.0119,75.3,-0.22053,-0.021,0.19953,0.077685,24.757,-837.136295,-837.129777,-837.128833,-837.167816,9
145269,Clc1cc2oncn2c1,0.2573,75.76,-0.22279,-0.02897,0.19382,0.077196,25.006,-837.120215,-837.113671,-837.112727,-837.151727,9
145270,Clc1cc2sccn2c1,-2.7609,95.34,-0.20252,-0.01165,0.19087,0.086259,27.779,-1144.088194,-1144.081015,-1144.080071,-1144.120633,9
145271,Clc1cc2scnn2c1,-2.6835,91.62,-0.21708,-0.03573,0.18135,0.074556,26.564,-1160.123293,-1160.116319,-1160.115375,-1160.155617,9
145272,Clc1cc2sncn2c1,-0.1914,91.05,-0.21571,-0.03266,0.18305,0.074708,26.504,-1160.140141,-1160.133174,-1160.13223,-1160.172459,9
145273,Clc1ccc2c(c1)CC2,2.3746,93.03,-0.23442,-0.01511,0.21931,0.124599,28.187,-769.125975,-769.118805,-769.11786,-769.158015,9
145274,Clc1ccc2c(c1)NC2,-3.6792,89.97,-0.19767,-0.00453,0.19314,0.112292,26.685,-785.159964,-785.153141,-785.152197,-785.19167,9
145275,Clc1ccc2c(c1)OC2,2.1074,84.64,-0.22842,-0.01966,0.20876,0.100921,26.595,-805.041469,-805.03463,-805.033686,-805.073206,9
145276,Clc1ccc2c(c1)CN2,3.9626,89.93,-0.1924,-0.00552,0.18688,0.112338,26.67,-785.159053,-785.152219,-785.151275,-785.190782,9
145277,Clc1ccc2c(c1)CO2,-1.3928,84.33,-0.22225,-0.0206,0.20165,0.100938,26.6,-805.040996,-805.034145,-805.033201,-805.072749,9
145278,Clc1cccc2c1CC2,1.9519,92.15,-0.24217,-0.01275,0.22942,0.124675,28.147,-769.126683,-769.119504,-769.118559,-769.158753,9
145279,Clc1cccc2c1NC2,-2.2992,89.08,-0.19599,-0.00359,0.1924,0.112395,26.633,-785.159151,-785.152295,-785.151351,-785.190934,9
145280,Clc1cccc2c1OC2,2.818,84.33,-0.22746,-0.01774,0.20972,0.101026,26.523,-805.0392,-805.032334,-805.03139,-805.071015,9
145281,Clc1cccc2c1CN2,2.8746,89.05,-0.19814,-0.00294,0.1952,0.11235,26.653,-785.160141,-785.153301,-785.152357,-785.191901,9
145282,Clc1cccc2c1CO2,0.4587,83.91,-0.23065,-0.01794,0.21271,0.101001,26.555,-805.041972,-805.035119,-805.034174,-805.073768,9
145283,C#Cc1ccc(Cl)cc1,0.0001,97.11,-0.2351,-0.04081,0.19429,0.099548,29.253,-767.91533,-767.907658,-767.906714,-767.948019,9
145284,C#Cc1cccc(Cl)c1,1.1449,95.32,-0.24168,-0.04192,0.19976,0.099562,29.26,-767.914777,-767.907127,-767.906183,-767.947474,9
145285,C=Cc1ccccc1Cl,-0.8026,96.92,-0.23261,-0.03942,0.19319,0.123632,29.885,-769.14313,-769.135269,-769.134324,-769.17625,9
145286,C#Cc1ccccc1Cl,1.6148,93.83,-0.23826,-0.0407,0.19756,0.099534,29.215,-767.912768,-767.905126,-767.904182,-767.94536,9
145287,N#Cc1ccc(Cl)cc1,0.0,89.57,-0.26555,-0.06302,0.20253,0.089433,27.0,-784.020061,-784.012794,-784.01185,-784.052543,9
145288,N#Cc1cccc(Cl)c1,-2.4193,88.04,-0.2696,-0.06422,0.20538,0.089419,27.029,-784.019067,-784.011815,-784.010871,-784.051562,9
145289,N#Cc1ccccc1Cl,-4.9779,86.97,-0.26726,-0.06285,0.20441,0.089385,26.999,-784.016828,-784.009577,-784.008633,-784.049226,9
145290,O=c1cccccc1Cl,-4.3117,91.83,-0.23967,-0.0893,0.15037,0.100673,27.624,-805.056664,-805.049281,-805.048337,-805.089482,9
145291,C=Cc1cccc(Cl)c1,1.6709,98.99,-0.23281,-0.04312,0.18969,0.123502,29.959,-769.145506,-769.137537,-769.136593,-769.179315,9
145292,C=Cc1ccc(Cl)cc1,1.7396,100.7,-0.22659,-0.04212,0.18447,0.123519,29.936,-769.145705,-769.137747,-769.136803,-769.179335,9
145293,Clc1cccc(Cl)c1Cl,0.0001,96.76,-0.25968,-0.03505,0.22463,0.071649,28.518,-1610.977978,-1610.970134,-1610.96919,-1611.01188,9
145294,[NH]C1=CC=C[CH]C(Cl)=C1,0.6007,96.13,-0.22328,-0.08372,0.13956,0.11291,28.698,-785.160449,-785.152858,-785.151914,-785.193584,9
145295,C=Cc1ccc(Cl)cn1,0.832,96.73,-0.23513,-0.0529,0.18223,0.111922,28.82,-785.19485,-785.18714,-785.186196,-785.227841,9
145296,O=c1ccccc(Cl)c1,0.288,90.26,-0.24597,-0.09173,0.15424,0.100414,27.855,-805.056919,-805.049439,-805.048495,-805.089923,9
145297,O=Cc1cccc(Cl)c1,-0.5617,87.31,-0.26232,-0.07351,0.18881,0.100016,27.738,-805.094158,-805.086681,-805.085737,-805.126949,9
145298,Clc1ccc(Cl)c(Cl)c1,0.1846,98.38,-0.25297,-0.0377,0.21527,0.071651,28.583,-1610.982063,-1610.974189,-1610.973245,-1611.016113,9
145299,O=c1nccccc1Cl,3.2654,84.87,-0.2577,-0.09153,0.16617,0.088174,26.999,-821.104325,-821.096989,-821.096045,-821.136903,9
145300,[NH]C1=CC=C[C](Cl)C=C1,1.2566,97.92,-0.22061,-0.08317,0.13744,0.113007,28.653,-785.160819,-785.153248,-785.152303,-785.193941,9
145301,[NH][C]1C=CC=C(Cl)C=N1,1.5189,90.7,-0.23964,-0.08882,0.15082,0.100397,28.074,-801.20939,-801.201901,-801.200957,-801.242232,9
145302,O=c1cccc(Cl)cc1,2.3801,91.69,-0.24158,-0.09118,0.1504,0.100499,27.822,-805.057251,-805.049795,-805.048851,-805.090209,9
145303,O=c1cccc(Cl)cn1,-1.9683,84.45,-0.26008,-0.09368,0.1664,0.087981,27.198,-821.104511,-821.097172,-821.096228,-821.137132,9
145304,Clc1cc(Cl)cc(Cl)c1,-0.0001,98.97,-0.26522,-0.03882,0.2264,0.071612,28.675,-1610.98548,-1610.977584,-1610.97664,-1611.019636,9
145305,C#Cc1ccc(Cl)cn1,0.5007,93.17,-0.24657,-0.05498,0.19159,0.087775,28.152,-783.958922,-783.951401,-783.950457,-783.991562,9
145306,C=Cc1ncccc1Cl,1.1885,93.45,-0.24031,-0.05105,0.18926,0.112039,28.774,-785.188108,-785.180379,-785.179435,-785.221452,9
145307,C#Cc1ncccc1Cl,-1.4519,89.87,-0.24767,-0.05461,0.19306,0.087767,28.115,-783.956752,-783.94926,-783.948315,-783.989307,9
145308,N#Cc1ccc(Cl)cn1,3.7475,85.48,-0.27812,-0.07787,0.20025,0.077504,26.026,-800.061888,-800.054747,-800.053803,-800.094322,9
145309,N#Cc1ncccc1Cl,4.7295,82.88,-0.27834,-0.07751,0.20083,0.077481,26.013,-800.05909,-800.051966,-800.051022,-800.091454,9
145310,O=Cc1ncccc1Cl,-3.9741,82.13,-0.25486,-0.08041,0.17445,0.088167,26.751,-821.133932,-821.126567,-821.125623,-821.166655,9
145311,O=c1cncccc1Cl,2.1741,87.83,-0.25067,-0.09941,0.15126,0.088084,27.037,-821.096752,-821.089299,-821.088354,-821.130138,9
145312,[NH][C]1C=C(Cl)C=CC=N1,-0.1844,89.09,-0.24294,-0.09009,0.15285,0.100315,28.094,-801.208641,-801.201137,-801.200193,-801.241478,9
145313,O=c1cc(Cl)cccn1,-1.7049,83.01,-0.26049,-0.09533,0.16516,0.087943,27.197,-821.103957,-821.096606,-821.095662,-821.136593,9
145314,C=C[C]1NOC([NH])=C1Cl,-3.0908,85.58,-0.22082,-0.06484,0.15598,0.098439,29.901,-838.292939,-838.28472,-838.283776,-838.326594,9
145315,C=CC1=C(Cl)C([NH])=[SH]N1,1.1253,100.47,-0.21348,-0.06222,0.15126,0.095291,32.017,-1161.299032,-1161.290233,-1161.289289,-1161.333619,9
145316,[NH][C]1N=NC=CC=C1Cl,-1.6144,86.68,-0.24207,-0.09439,0.14768,0.08759,27.402,-817.218144,-817.210749,-817.209805,-817.250713,9
145317,O=c1nncccc1Cl,1.2805,81.57,-0.24199,-0.1022,0.13979,0.07516,26.605,-837.110025,-837.102707,-837.101763,-837.142588,9
145318,[NH][C]1C=CC(Cl)=CN=N1,-1.2679,87.33,-0.24203,-0.09743,0.1446,0.087391,27.594,-817.218947,-817.211539,-817.210595,-817.251612,9
145319,O=c1ccc(Cl)cnc1,2.0656,88.21,-0.24894,-0.10053,0.14841,0.087833,27.308,-821.096591,-821.089082,-821.088138,-821.129881,9
145320,O=c1ccc(Cl)cnn1,-2.7409,81.22,-0.24049,-0.1041,0.13639,0.074885,26.82,-837.110143,-837.102832,-837.101887,-837.14277,9
145321,Clc1ccn2c1CC=C2,-3.1663,86.78,-0.2073,-0.0112,0.1961,0.112977,27.482,-785.176019,-785.168991,-785.168047,-785.207972,9
145322,Clc1ccn2c1C=CC2,3.5472,89.04,-0.19458,-0.02106,0.17352,0.113335,27.28,-785.178046,-785.171033,-785.170089,-785.210002,9
145323,Clc1ccn2c1CCC2,3.8271,87.26,-0.20194,0.03793,0.23987,0.137342,28.813,-786.383643,-786.376137,-786.375193,-786.416228,9
145324,Clc1ccn2c1NCC2,4.1061,83.89,-0.17881,0.04457,0.22338,0.125828,28.484,-802.419412,-802.411964,-802.411019,-802.4519,9
145325,Clc1ccn2ccoc12,3.8524,78.02,-0.19733,0.0025,0.19983,0.089386,25.935,-821.093496,-821.086788,-821.085844,-821.125159,9
145326,Clc1ccn2c1OCC2,4.7862,79.74,-0.18895,0.03908,0.22803,0.112768,25.639,-822.291808,-822.285032,-822.284088,-822.323888,9
145327,Clc1ccn2ccsc12,3.2348,93.38,-0.19474,-0.01087,0.18387,0.086387,27.642,-1144.086605,-1144.079416,-1144.078471,-1144.119101,9
145328,Clc1ccn2c1CN=C2,1.2263,82.23,-0.22169,-0.02888,0.19281,0.101827,26.13,-801.232259,-801.225435,-801.224491,-801.264119,9
145329,Clc1ccn2cn[nH]c12,-1.6889,78.18,-0.18967,-0.00147,0.1882,0.089834,26.597,-817.266931,-817.259745,-817.258801,-817.29928,9
145330,Clc1ccn2cnoc12,-2.0955,74.45,-0.21453,-0.0297,0.18483,0.077352,24.874,-837.115644,-837.109091,-837.108147,-837.147243,9
145331,Clc1ccn2cnsc12,-2.3523,89.07,-0.20822,-0.03233,0.17589,0.074836,26.383,-1160.137923,-1160.130938,-1160.129994,-1160.170306,9
145332,O=C1Cc2c(Cl)ccn21,-0.4017,80.28,-0.2341,-0.03891,0.19519,0.088501,26.425,-821.09974,-821.092627,-821.091683,-821.132219,9
145333,Clc1ccn2c1CC=N2,1.7343,83.5,-0.21694,-0.03677,0.18017,0.101079,26.446,-801.209453,-801.202584,-801.20164,-801.241322,9
145334,Clc1ccn2c1CCN2,-3.6175,84.26,-0.20356,0.0394,0.24296,0.125543,28.433,-802.389879,-802.38241,-802.381466,-802.422425,9
145335,Clc1ccn2ncoc12,-1.9066,74.1,-0.21429,-0.02141,0.19288,0.077844,24.623,-837.132796,-837.126279,-837.125335,-837.16439,9
145336,Clc1ccn2ncsc12,-1.8992,89.63,-0.20997,-0.03522,0.17475,0.074687,26.441,-1160.121855,-1160.114867,-1160.113923,-1160.15424,9
145337,Clc1ccn2[nH]cnc12,5.7171,79.81,-0.19106,-0.00259,0.18847,0.089049,24.89,-817.251132,-817.244554,-817.24361,-817.282767,9
145338,Clc1ccn2occc12,-2.1546,80.02,-0.19745,-0.00968,0.18777,0.08873,26.204,-821.051689,-821.044863,-821.043919,-821.08352,9
145339,Clc1ccn2c1CCO2,2.5896,80.58,-0.21209,0.0346,0.24669,0.112248,27.902,-822.246782,-822.239396,-822.238452,-822.279268,9
145340,Clc1ccn2ocnc12,-3.4407,76.06,-0.21363,-0.02964,0.18399,0.077077,24.991,-837.107329,-837.100645,-837.099701,-837.13921,9
145341,Clc1ccn2sccc12,-2.5401,95.65,-0.19363,-0.03022,0.16341,0.085976,27.75,-1144.075429,-1144.068186,-1144.067242,-1144.108001,9
145342,Clc1ccn2scnc12,-3.2591,92.61,-0.20822,-0.04399,0.16423,0.074312,26.614,-1160.128622,-1160.121569,-1160.120624,-1160.161081,9
145343,Clc1ccn(C2CC2)c1,3.845,87.46,-0.21031,0.02802,0.23833,0.135163,30.509,-786.34893,-786.340855,-786.339911,-786.382718,9
145344,Clc1ccn(N2CC2)c1,3.8938,85.38,-0.20934,0.03184,0.24118,0.122703,29.981,-802.353567,-802.345586,-802.344642,-802.387271,9
145345,Clc1ccnc2c1CC2,-0.0117,87.9,-0.25767,-0.03521,0.22246,0.113076,27.037,-785.175521,-785.168515,-785.167571,-785.20751,9
145346,Clc1ccnc2c1NC2,-0.4695,85.08,-0.20792,-0.02238,0.18554,0.100724,25.547,-801.206832,-801.200161,-801.199217,-801.238523,9
145347,Clc1ccnc2c1OC2,-0.7095,80.23,-0.24139,-0.03894,0.20245,0.089313,25.455,-821.085179,-821.078492,-821.077548,-821.116905,9
145348,Clc1ccnc2c1CO2,1.6628,79.33,-0.24759,-0.03975,0.20784,0.089585,25.32,-821.095513,-821.088854,-821.08791,-821.12722,9
145349,C#Cc1cc(Cl)ccn1,-0.4631,91.06,-0.25545,-0.05491,0.20054,0.087797,28.117,-783.959439,-783.951948,-783.951004,-783.992083,9
145350,C=Cc1cnccc1Cl,0.5106,92.15,-0.24581,-0.04951,0.1963,0.112078,28.74,-785.190325,-785.182622,-785.181678,-785.223323,9
145351,C#Cc1cnccc1Cl,-0.415,89.28,-0.25206,-0.05409,0.19797,0.087963,28.053,-783.959584,-783.952091,-783.951147,-783.992143,9
145352,N#Cc1cc(Cl)ccn1,4.1945,83.66,-0.29202,-0.07793,0.21409,0.077518,26.003,-800.062025,-800.054908,-800.053964,-800.094471,9
145353,N#Cc1cnccc1Cl,2.8644,82.45,-0.28902,-0.07695,0.21207,0.077697,25.918,-800.061937,-800.054814,-800.05387,-800.094315,9
145354,O=c1ccnccc1Cl,1.7515,86.42,-0.26272,-0.10705,0.15567,0.088424,26.831,-821.098982,-821.091604,-821.09066,-821.132139,9
145355,C=Cc1cc(Cl)ccn1,0.0961,95.03,-0.24287,-0.05267,0.1902,0.111926,28.786,-785.19582,-785.188126,-785.187182,-785.228822,9
145356,C=CCn1ccc(Cl)c1,3.8165,91.09,-0.20994,-0.00426,0.20568,0.134259,31.716,-786.357935,-786.34924,-786.348296,-786.392865,9
145357,C#CCn1ccc(Cl)c1,3.2855,85.75,-0.21481,0.01524,0.23005,0.110143,31.074,-785.122935,-785.114417,-785.113473,-785.157904,9
145358,[NH][C]1C=NC=CC(Cl)=C1,0.3939,91.79,-0.23889,-0.0861,0.15279,0.100261,28.118,-801.203082,-801.195549,-801.194605,-801.236009,9
145359,N#CCn1ccc(Cl)c1,0.9009,81.01,-0.22894,-0.00439,0.22455,0.099767,29.061,-801.227048,-801.21891,-801.217965,-801.261614,9
145360,O=c1cnccc(Cl)c1,-1.6509,86.24,-0.24947,-0.09884,0.15063,0.087835,27.288,-821.096925,-821.089449,-821.088505,-821.130039,9
145361,O=Cc1cc(Cl)ccn1,-3.3004,82.98,-0.26237,-0.08337,0.179,0.088005,26.804,-821.134423,-821.127007,-821.126062,-821.167334,9
145362,O=CCn1ccc(Cl)c1,0.9441,81.6,-0.22344,-0.04702,0.17642,0.109637,30.15,-822.303613,-822.294983,-822.294039,-822.340159,9
145363,O=c1ncnccc1Cl,-0.9373,78.89,-0.26793,-0.10349,0.16444,0.07632,26.093,-837.152992,-837.145755,-837.144811,-837.185507,9
145364,[NH][C]1N=CC=C(Cl)C=N1,-3.4473,82.79,-0.2636,-0.10104,0.16256,0.088445,27.055,-817.257236,-817.249967,-817.249022,-817.289723,9
145365,O=c1ccc(Cl)ccn1,-3.1299,83.83,-0.259,-0.09396,0.16504,0.08798,27.147,-821.10498,-821.097654,-821.09671,-821.137624,9
145366,O=c1nccc(Cl)cn1,-3.6952,77.39,-0.26748,-0.10733,0.16015,0.076291,26.042,-837.157201,-837.150095,-837.14915,-837.189538,9
145367,Clc1cc[nH]c1C1CC1,-2.6911,88.28,-0.19771,0.03036,0.22807,0.135302,31.19,-786.356294,-786.348007,-786.347062,-786.390604,9
145368,Clc1cc[nH]c1C1CN1,2.7201,84.4,-0.2012,0.03033,0.23153,0.12455,29.78,-802.400554,-802.392619,-802.391675,-802.434025,9
145369,Clc1cc[nH]c1C1CO1,1.4745,80.73,-0.21071,0.01688,0.22759,0.11164,29.067,-822.28026,-822.272391,-822.271447,-822.313757,9
145370,C=CCc1[nH]ccc1Cl,-2.607,90.19,-0.20611,0.00722,0.21333,0.134553,32.084,-786.367569,-786.358841,-786.357897,-786.402302,9
145371,C#CCc1[nH]ccc1Cl,-2.593,84.81,-0.20811,0.03381,0.24192,0.110312,31.476,-785.136188,-785.127577,-785.126633,-785.17151,9
145372,N#CCc1[nH]ccc1Cl,0.8621,79.76,-0.22378,0.01524,0.23902,0.100017,29.398,-801.242885,-801.234639,-801.233695,-801.277852,9
145373,O=CCc1[nH]ccc1Cl,-2.0806,80.66,-0.21618,-0.02866,0.18752,0.11001,30.553,-822.312703,-822.304013,-822.303068,-822.348516,9
145374,Clc1cc[nH]c1N1CC1,-2.8457,87.9,-0.16477,0.05265,0.21742,0.122225,29.135,-802.370863,-802.36286,-802.361916,-802.405091,9
145375,N=CNc1[nH]ccc1Cl,2.4504,85.78,-0.1858,0.00482,0.19062,0.112845,30.333,-818.492314,-818.484178,-818.483234,-818.525747,9
145376,O=CNc1[nH]ccc1Cl,2.759,80.23,-0.19896,-0.00168,0.19728,0.099433,28.199,-838.370216,-838.362669,-838.361725,-838.402694,9
145377,C=COc1[nH]ccc1Cl,-0.5198,83.56,-0.20435,0.02172,0.22607,0.109983,31.115,-822.283896,-822.275301,-822.274357,-822.318491,9
145378,N#Cc1nnccc1Cl,2.4584,78.56,-0.26922,-0.09134,0.17788,0.064827,25.364,-816.071042,-816.063971,-816.063027,-816.103432,9
145379,O=c1cnnccc1Cl,-0.6219,80.83,-0.25416,-0.10631,0.14785,0.075231,26.588,-837.109686,-837.102334,-837.10139,-837.142406,9
145380,[NH][C]1C=C(Cl)[CH][CH]N=N1,-0.996,85.66,-0.24306,-0.09868,0.14438,0.087332,27.646,-817.218178,-817.210757,-817.209813,-817.250771,9
145381,N=CNn1ccc(Cl)c1,-1.2902,83.95,-0.22555,0.00584,0.23139,0.111508,30.34,-818.445183,-818.436875,-818.435931,-818.47939,9
145382,O=c1cc(Cl)ccnn1,-2.852,79.84,-0.24192,-0.10518,0.13674,0.074872,26.841,-837.109948,-837.102625,-837.101681,-837.142515,9
145383,O=CNn1ccc(Cl)c1,2.5701,78.24,-0.22371,0.00306,0.22677,0.09886,29.564,-838.343085,-838.334722,-838.333777,-838.377875,9
145384,C=COn1ccc(Cl)c1,-2.4905,85.21,-0.22368,0.01111,0.23479,0.108732,30.978,-822.229434,-822.220805,-822.21986,-822.264871,9
145385,Clc1ccoc1C1CC1,-0.9705,84.81,-0.21175,0.00706,0.21881,0.122909,29.622,-806.226168,-806.218208,-806.217264,-806.260069,9
145386,Clc1ccoc1C1CN1,0.5959,81.3,-0.21913,0.00063,0.21976,0.111721,28.61,-822.262944,-822.255159,-822.254215,-822.296554,9
145387,Clc1ccoc1C1CO1,-0.3545,77.51,-0.22984,-0.01225,0.21759,0.098933,27.792,-842.143894,-842.136221,-842.135277,-842.177434,9
145388,C=CCc1occc1Cl,0.4061,86.05,-0.2241,0.00134,0.22544,0.12176,30.818,-806.233331,-806.224768,-806.223824,-806.268354,9
145389,C#CCc1occc1Cl,0.0743,80.99,-0.22995,-4e-05,0.22991,0.097788,30.163,-805.000135,-804.991812,-804.990868,-805.034585,9
145390,N#CCc1occc1Cl,-3.0007,76.12,-0.24581,-0.01664,0.22917,0.087544,28.031,-821.106978,-821.099046,-821.098102,-821.141209,9
145391,O=CCc1occc1Cl,-2.2711,77.07,-0.23424,-0.03182,0.20242,0.097626,29.009,-842.180874,-842.172547,-842.171602,-842.215948,9
145392,Clc1ccoc1N1CC1,0.0454,79.97,-0.21865,0.00734,0.22599,0.110965,28.723,-822.253051,-822.245283,-822.244339,-822.286557,9
145393,N=CNc1occc1Cl,-1.5823,82.96,-0.20094,-0.00337,0.19757,0.099499,27.575,-838.349789,-838.342329,-838.341384,-838.38273,9
145394,C=COc1occc1Cl,0.4843,81.47,-0.21078,0.00303,0.21381,0.097457,29.639,-842.151836,-842.143461,-842.142517,-842.186709,9
145395,Clc1ccsc1C1CC1,0.7941,99.21,-0.22035,-0.01824,0.20211,0.119523,31.509,-1129.208516,-1129.200033,-1129.199089,-1129.243833,9
145396,Clc1ccsc1C1CN1,-0.737,95.38,-0.22425,-0.01768,0.20657,0.108459,30.429,-1145.249448,-1145.241198,-1145.240254,-1145.283726,9
145397,Clc1ccsc1C1CO1,0.5276,91.43,-0.23349,-0.02786,0.20563,0.095614,29.644,-1165.129784,-1165.121635,-1165.12069,-1165.163999,9
145398,C=CCc1sccc1Cl,-0.6989,99.6,-0.2309,-0.02141,0.20949,0.118518,32.668,-1129.216535,-1129.207505,-1129.206561,-1129.252194,9
145399,C#CCc1sccc1Cl,-0.3872,95.84,-0.23256,-0.01901,0.21355,0.094301,32.059,-1127.985158,-1127.976276,-1127.975332,-1128.020985,9
145400,N#CCc1sccc1Cl,3.1953,90.76,-0.25228,-0.03959,0.21269,0.084234,29.86,-1144.090885,-1144.082441,-1144.081497,-1144.126907,9
145401,O=CCc1sccc1Cl,2.549,91.64,-0.23961,-0.03843,0.20118,0.094386,30.839,-1165.164866,-1165.156048,-1165.155104,-1165.200951,9
145402,Clc1ccsc1N1CC1,-1.4547,96.51,-0.2252,-0.0209,0.2043,0.107396,28.705,-1145.237336,-1145.229874,-1145.22893,-1145.270214,9
145403,N=CNc1sccc1Cl,0.8251,99.44,-0.20576,-0.02683,0.17893,0.096078,31.466,-1161.335153,-1161.326298,-1161.325354,-1161.370628,9
145404,C=COc1sccc1Cl,1.1133,94.89,-0.23068,-0.02338,0.2073,0.094016,31.476,-1165.132676,-1165.123785,-1165.122841,-1165.168725,9
145405,Clc1cn2c(c1Cl)CC2,4.7662,90.01,-0.21615,0.02487,0.24102,0.097777,26.589,-1206.649622,-1206.642455,-1206.64151,-1206.68246,9
145406,Clc1cnc2c(c1)CC2,-1.7785,88.9,-0.24631,-0.0385,0.20781,0.112932,27.148,-785.173412,-785.166396,-785.165452,-785.205359,9
145407,Clc1cnc2c(c1)NC2,-3.1768,86.06,-0.20906,-0.02439,0.18467,0.100595,25.639,-801.206464,-801.19981,-801.198866,-801.238061,9
145408,Clc1cnc2c(c1)OC2,1.433,80.67,-0.24006,-0.04196,0.1981,0.089152,25.584,-821.085924,-821.079243,-821.078299,-821.117563,9
145409,Clc1cnc2c(c1)CN2,-3.4288,85.39,-0.20768,-0.02555,0.18213,0.100868,25.493,-801.213112,-801.206459,-801.205515,-801.244732,9
145410,Clc1cnc2c(c1)CO2,0.7508,79.87,-0.23725,-0.04336,0.19389,0.089476,25.43,-821.093065,-821.086392,-821.085448,-821.124711,9
145411,C=Nn1cc(Cl)c(Cl)c1,3.4998,93.66,-0.2329,-0.05099,0.18191,0.084293,29.718,-1222.701476,-1222.693187,-1222.692242,-1222.735786,9
145412,Clc1cncc2c1CC2,1.9038,87.68,-0.25402,-0.02886,0.22516,0.113111,27.057,-785.170883,-785.163836,-785.162892,-785.202919,9
145413,Clc1cncc2c1NC2,-2.2218,84.44,-0.22101,-0.01308,0.20793,0.100984,25.421,-801.207067,-801.20037,-801.199425,-801.238795,9
145414,Clc1cncc2c1OC2,2.5952,79.89,-0.25282,-0.02786,0.22496,0.089527,25.373,-821.08459,-821.077869,-821.076925,-821.116357,9
145415,Clc1cncc2c1CN2,2.7264,84.97,-0.21165,-0.02323,0.18842,0.100747,25.512,-801.203498,-801.196818,-801.195874,-801.235194,9
145416,Clc1cncc2c1CO2,-0.1957,79.94,-0.24472,-0.03825,0.20647,0.089313,25.468,-821.083839,-821.077129,-821.076185,-821.115586,9
145417,C#Cc1cncc(Cl)c1,-1.3145,91.19,-0.25268,-0.05615,0.19653,0.08791,28.163,-783.960129,-783.95261,-783.951665,-783.992788,9
145418,C=Cc1ccncc1Cl,-2.0385,92.1,-0.25291,-0.0601,0.19281,0.1121,28.741,-785.189968,-785.182247,-785.181303,-785.223055,9
145419,C#Cc1ccncc1Cl,-0.8348,89.02,-0.25842,-0.06269,0.19573,0.087963,28.04,-783.958161,-783.950667,-783.949723,-783.990722,9
145420,N#Cc1cncc(Cl)c1,2.4148,83.91,-0.28196,-0.07915,0.20281,0.07766,26.018,-800.062678,-800.055535,-800.05459,-800.095149,9
145421,N#Cc1ccncc1Cl,2.6849,82.41,-0.28161,-0.08595,0.19566,0.077624,25.96,-800.059584,-800.05245,-800.051506,-800.091969,9
145422,O=Cc1ccncc1Cl,-0.4909,81.32,-0.27171,-0.09345,0.17826,0.088336,26.749,-821.134415,-821.127017,-821.126073,-821.167185,9
145423,C=Cn1cc(Cl)c(Cl)c1,3.5714,95.93,-0.22788,-0.02721,0.20067,0.096435,30.692,-1206.677461,-1206.668927,-1206.667982,-1206.712242,9
145424,O=c1cccncc1Cl,-3.692,87.32,-0.25763,-0.10731,0.15032,0.088266,26.951,-821.097773,-821.090344,-821.0894,-821.130997,9
145425,C=Cc1cncc(Cl)c1,1.8286,94.11,-0.2444,-0.05714,0.18726,0.111922,28.86,-785.19167,-785.18387,-785.182926,-785.22512,9
145426,C=Cc1ncc(Cl)cn1,-0.1704,91.93,-0.24932,-0.06181,0.18751,0.100162,27.838,-801.245009,-801.237424,-801.23648,-801.277945,9
145427,O=Cc1cncc(Cl)c1,-0.0684,82.74,-0.26756,-0.08632,0.18124,0.088315,26.726,-821.138446,-821.131072,-821.130127,-821.171226,9
145428,[NH]C1=N[CH][CH][N][CH][C]1Cl,-1.3148,81.76,-0.23151,-0.11999,0.11152,0.086855,27.724,-817.171991,-817.164534,-817.16359,-817.204457,9
145429,O=c1nccncc1Cl,2.826,81.17,-0.26307,-0.10815,0.15492,0.075886,26.282,-837.144018,-837.136747,-837.135803,-837.176563,9
145430,[NH][C]1C=NC=C(Cl)C=N1,1.0342,85.56,-0.25211,-0.09119,0.16092,0.088311,27.267,-817.255539,-817.248151,-817.247207,-817.288211,9
145431,O=c1cncc(Cl)cn1,1.6591,80.1,-0.25899,-0.09821,0.16078,0.075847,26.437,-837.148617,-837.14135,-837.140406,-837.181186,9
145432,O=Cc1ncc(Cl)cn1,3.0355,79.6,-0.26728,-0.09248,0.1748,0.076182,25.922,-837.181984,-837.174656,-837.173712,-837.214869,9
145433,C#Cc1ncc(Cl)cn1,-0.3641,88.6,-0.26121,-0.06568,0.19553,0.075875,27.186,-800.005044,-799.997634,-799.99669,-800.037669,9
145434,C=Cc1ncncc1Cl,-0.9685,88.69,-0.25783,-0.07286,0.18497,0.10036,27.753,-801.243043,-801.235458,-801.234514,-801.276005,9
145435,C#Cc1ncncc1Cl,1.0951,84.63,-0.26786,-0.0763,0.19156,0.076104,27.052,-800.005268,-799.997885,-799.996941,-800.037837,9
145436,N#Cc1ncc(Cl)cn1,0.0,80.87,-0.29043,-0.08995,0.20048,0.065535,25.126,-816.106026,-816.098989,-816.098044,-816.138432,9
145437,N#Cc1ncncc1Cl,2.2919,77.88,-0.28921,-0.1005,0.18871,0.065659,25.066,-816.104724,-816.097686,-816.096742,-816.137111,9
145438,O=Cc1ncncc1Cl,1.6554,76.82,-0.26562,-0.10178,0.16384,0.076346,25.824,-837.180502,-837.173209,-837.172265,-837.213275,9
145439,[NH][CH]n1cc(Cl)c(Cl)c1,3.1904,91.18,-0.23489,-0.04052,0.19437,0.085692,29.23,-1222.741111,-1222.732963,-1222.732019,-1222.775179,9
145440,O=c1cncncc1Cl,-1.6415,82.43,-0.26346,-0.1051,0.15836,0.075965,26.35,-837.143002,-837.135667,-837.134723,-837.175697,9
145441,[NH][C]1C=C(Cl)C=NC=N1,0.7709,83.43,-0.25856,-0.09985,0.15871,0.08844,27.245,-817.257034,-817.249618,-817.248674,-817.289745,9
145442,O=c1cc(Cl)cncn1,-2.4147,77.51,-0.2691,-0.10669,0.16241,0.07606,26.347,-837.151331,-837.144066,-837.143122,-837.183883,9
145443,Clc1c[nH]c2c1CC=C2,-2.2917,87.57,-0.18881,-0.00862,0.18019,0.113098,28.18,-785.174603,-785.167424,-785.16648,-785.206593,9
145444,Clc1c[nH]c2c1C=CC2,2.6552,86.34,-0.19469,0.00029,0.19498,0.113177,28.131,-785.172242,-785.165061,-785.164117,-785.204259,9
145445,Clc1c[nH]c2c1CCC2,2.6682,87.05,-0.19979,0.03519,0.23498,0.137021,27.646,-786.379454,-786.372406,-786.371461,-786.411528,9
145446,Clc1c[nH]c2c1NCC2,2.7615,84.13,-0.17762,0.0339,0.21152,0.125803,29.154,-802.413439,-802.405832,-802.404888,-802.445994,9
145447,Clc1c[nH]c2cc[nH]c12,-1.8396,82.79,-0.18314,0.02223,0.20537,0.102142,28.234,-801.236441,-801.229149,-801.228205,-801.268464,9
145448,Clc1c[nH]c2ccoc12,-3.8307,78.74,-0.19795,0.00405,0.202,0.089882,26.434,-821.10065,-821.093786,-821.092842,-821.132413,9
145449,Clc1c[nH]c2c1OCC2,3.3031,80.2,-0.18984,0.02824,0.21808,0.112998,28.313,-822.287333,-822.279765,-822.278821,-822.320046,9
145450,Clc1c[nH]c2ccsc12,-1.7503,93.19,-0.20289,-0.0099,0.19299,0.086867,28.121,-1144.097335,-1144.090031,-1144.089087,-1144.129863,9
145451,Clc1c[nH]c2c1CNC2,1.8438,83.0,-0.20493,0.031,0.23593,0.126013,28.927,-802.41172,-802.404047,-802.403103,-802.444578,9
145452,Clc1c[nH]c2c1COC2,-1.0829,79.76,-0.21073,0.02561,0.23634,0.112908,28.044,-822.289606,-822.281982,-822.281037,-822.322645,9
145453,Clc1c[nH]c2c1CCN2,3.1227,83.7,-0.17466,0.04568,0.22034,0.125618,29.372,-802.415058,-802.407338,-802.406393,-802.447789,9
145454,Clc1c[nH]c2ncoc12,0.6875,74.35,-0.21339,-0.0127,0.20069,0.07853,25.061,-837.159082,-837.152449,-837.151505,-837.190728,9
145455,Clc1c[nH]c2ncsc12,0.5123,89.17,-0.21645,-0.02843,0.18802,0.075427,26.84,-1160.154493,-1160.147423,-1160.146479,-1160.186879,9
145456,Clc1c[nH]c2[nH]ccc12,-3.953,81.76,-0.19007,0.03371,0.22378,0.101378,28.794,-801.231353,-801.223676,-801.222732,-801.263917,9
145457,Clc1c[nH]c2[nH]cnc12,-4.5977,77.8,-0.20023,0.0198,0.22003,0.090203,27.204,-817.285124,-817.277832,-817.276888,-817.317358,9
145458,Clc1c[nH]c2occc12,-2.5802,77.21,-0.20534,0.01699,0.22233,0.089525,26.714,-821.09998,-821.093011,-821.092067,-821.131838,9
145459,Clc1c[nH]c2c1CCO2,2.2489,78.99,-0.18295,0.04553,0.22848,0.112667,26.579,-822.292104,-822.285168,-822.284223,-822.324099,9
145460,Clc1c[nH]c2ocnc12,-2.261,73.29,-0.2166,-0.0016,0.215,0.078063,25.43,-837.153525,-837.14675,-837.145806,-837.185307,9
145461,Clc1c[nH]c2sccc12,-1.3564,92.68,-0.20937,0.00224,0.21161,0.086775,28.241,-1144.0939,-1144.086539,-1144.085595,-1144.12649,9
145462,Clc1c[nH]c2scnc12,-2.0474,89.27,-0.21746,-0.01907,0.19839,0.075184,27.091,-1160.146139,-1160.138967,-1160.138022,-1160.178621,9
145463,Clc1c[nH]c(C2CC2)c1,-3.0946,88.14,-0.20486,0.02941,0.23427,0.13545,31.022,-786.356691,-786.348445,-786.347501,-786.390831,9
145464,Clc1c[nH]cc1C1CC1,-0.1287,86.15,-0.21034,0.03505,0.24539,0.135394,31.157,-786.354219,-786.345942,-786.344998,-786.388528,9
145465,Clc1c[nH]c(C2CN2)c1,3.7817,85.61,-0.20266,0.02754,0.2302,0.124149,30.144,-802.395348,-802.387254,-802.38631,-802.429195,9
145466,Clc1c[nH]cc1C1CN1,0.1586,83.27,-0.20909,0.03451,0.2436,0.124372,30.089,-802.395656,-802.387607,-802.386663,-802.429372,9
145467,Clc1c[nH]c(C2CO2)c1,-2.1445,82.01,-0.21111,0.01605,0.22716,0.111239,29.367,-822.276519,-822.268506,-822.267562,-822.310469,9
145468,Clc1c[nH]cc1C1CO1,0.9203,79.47,-0.21701,0.02583,0.24284,0.111547,29.281,-822.277033,-822.269095,-822.26815,-822.31066,9
145469,C=CCc1c[nH]cc1Cl,-0.9703,88.78,-0.21267,0.02448,0.23715,0.134257,32.402,-786.363428,-786.354536,-786.353592,-786.399121,9
145470,C#CCc1c[nH]cc1Cl,-2.2243,83.93,-0.2161,0.02706,0.24316,0.110341,31.74,-785.131581,-785.122957,-785.122013,-785.166317,9
145471,N#CCc1c[nH]cc1Cl,4.473,79.13,-0.22921,0.01182,0.24103,0.100229,29.488,-801.240501,-801.232297,-801.231353,-801.275181,9
145472,O=CCc1c[nH]cc1Cl,4.6523,79.59,-0.2228,-0.0189,0.2039,0.110124,30.564,-822.312267,-822.303618,-822.302674,-822.347701,9
145473,Clc1c[nH]c(N2CC2)c1,3.6207,85.85,-0.20468,0.02666,0.23134,0.123005,30.476,-802.3852,-802.377017,-802.376073,-802.419357,9
145474,Clc1c[nH]cc1N1CC1,-0.0374,83.44,-0.19592,0.03531,0.23123,0.123523,30.384,-802.386039,-802.377939,-802.376995,-802.419549,9
145475,N=CNc1c[nH]cc1Cl,-0.0406,83.62,-0.19275,0.02493,0.21768,0.112622,30.917,-818.485159,-818.476823,-818.475878,-818.51884,9
145476,O=CNc1c[nH]cc1Cl,4.6874,79.23,-0.20931,0.01265,0.22196,0.099939,27.844,-838.371375,-838.364026,-838.363082,-838.403651,9
145477,C=COc1c[nH]cc1Cl,0.4806,84.31,-0.20857,0.02265,0.23122,0.110115,31.14,-822.281928,-822.273359,-822.272415,-822.316405,9
145478,C=Cc1[nH]cc(Cl)c1Cl,-1.8626,95.94,-0.20889,-0.02725,0.18164,0.096825,31.058,-1206.685403,-1206.676789,-1206.675845,-1206.719921,9
145479,C#Cc1[nH]cc(Cl)c1Cl,2.6698,92.69,-0.21848,-0.02259,0.19589,0.072812,30.329,-1205.45434,-1205.445965,-1205.445021,-1205.488369,9
145480,C=CCc1cc(Cl)c[nH]1,2.3898,90.68,-0.20652,0.01269,0.21921,0.134213,32.315,-786.365174,-786.356331,-786.355387,-786.400287,9
145481,C#CCc1cc(Cl)c[nH]1,3.2056,85.99,-0.20928,0.03032,0.2396,0.110288,31.522,-785.135393,-785.126791,-785.125847,-785.170211,9
145482,N#CCc1cc(Cl)c[nH]1,0.2455,80.94,-0.224,0.01118,0.23518,0.100012,29.454,-801.241888,-801.233653,-801.232708,-801.276473,9
145483,O=CCc1cc(Cl)c[nH]1,0.5539,82.55,-0.21803,-0.03081,0.18722,0.110112,30.505,-822.312653,-822.304005,-822.303061,-822.348352,9
145484,N=CNc1cc(Cl)c[nH]1,-4.061,85.66,-0.18693,0.0118,0.19873,0.111594,31.632,-818.479825,-818.471009,-818.470064,-818.51484,9
145485,O=CNc1cc(Cl)c[nH]1,-2.4819,80.99,-0.20102,-0.00371,0.19731,0.099501,30.23,-838.381531,-838.373083,-838.372139,-838.41604,9
145486,C=NNc1cc(Cl)c[nH]1,-3.6745,92.43,-0.1803,-0.0072,0.1731,0.109416,30.315,-818.440201,-818.431905,-818.430961,-818.474217,9
145487,C=COc1cc(Cl)c[nH]1,-1.9564,85.72,-0.20078,0.01406,0.21484,0.109984,31.196,-822.286957,-822.278368,-822.277424,-822.321461,9
145488,ClC1=CNN2CCN=C12,-2.58,82.18,-0.16805,-0.00167,0.16638,0.112008,24.761,-818.417996,-818.411366,-818.410422,-818.449959,9
145489,O=CCc1n[nH]cc1Cl,4.2796,75.63,-0.24403,-0.02687,0.21716,0.098896,29.062,-838.354495,-838.346129,-838.345184,-838.389875,9
145490,Clc1c[nH]nc1N1CC1,0.51,82.81,-0.18959,0.02303,0.21262,0.111323,27.54,-818.416482,-818.408912,-818.407968,-818.449675,9
145491,[CH2]C=Nc1n[nH]cc1Cl,2.5871,87.25,-0.18834,0.01115,0.19949,0.111495,29.154,-818.458136,-818.450363,-818.449419,-818.491219,9
145492,C=COc1n[nH]cc1Cl,-1.5341,80.65,-0.21855,0.0011,0.21965,0.098801,29.724,-838.329673,-838.321224,-838.32028,-838.3648,9
145493,C=CN1NCC(Cl)=C1[NH],-3.8772,89.61,-0.18939,-0.02621,0.16318,0.10956,30.203,-818.419811,-818.411466,-818.410522,-818.453893,9
145494,C=Cn1[nH]cc(Cl)c1=O,-2.1619,82.28,-0.20713,-0.02525,0.18188,0.097867,28.776,-838.327918,-838.319863,-838.318918,-838.361547,9
145495,C#CC1NOC([NH])=C1Cl,3.9103,83.24,-0.20471,-0.05534,0.14937,0.073242,28.432,-837.050396,-837.042555,-837.041611,-837.083505,9
145496,C#CC1=C(Cl)C([NH])=[SH]N1,1.6075,98.6,-0.20475,-0.05783,0.14692,0.070184,30.294,-1160.064388,-1160.055992,-1160.055048,-1160.098388,9
145497,Clc1cnn2c1CC=C2,-0.8212,82.57,-0.2245,-0.02553,0.19897,0.101675,26.056,-801.215966,-801.209175,-801.208231,-801.247793,9
145498,Clc1cnn2c1C=CC2,-2.8011,83.73,-0.22232,-0.0373,0.18502,0.102024,25.869,-801.217084,-801.210301,-801.209357,-801.248929,9
145499,Clc1cnn2c1CCC2,2.9137,82.9,-0.2296,0.01777,0.24737,0.126118,27.407,-802.424971,-802.417667,-802.416722,-802.457514,9
145500,Clc1cnn2c1NCC2,-3.1841,79.71,-0.20665,0.02535,0.232,0.114667,26.992,-818.461553,-818.454342,-818.453398,-818.49395,9
145501,Clc1cnn2ccoc12,2.851,73.89,-0.22171,-0.01114,0.21057,0.078224,24.315,-837.133428,-837.127007,-837.126062,-837.16494,9
145502,Clc1cnn2c1OCC2,-3.8021,75.65,-0.21929,0.01985,0.23914,0.101668,24.077,-838.333197,-838.326707,-838.325763,-838.365093,9
145503,Clc1cnn2ccsc12,2.6192,89.2,-0.21687,-0.02429,0.19258,0.075169,26.087,-1160.128197,-1160.12129,-1160.120346,-1160.160536,9
145504,Clc1cnn2c1CN=C2,-0.2125,78.08,-0.24584,-0.04402,0.20182,0.090439,24.75,-817.270596,-817.264005,-817.26306,-817.302326,9
145505,O=C1Cc2c(Cl)cnn21,1.4228,76.25,-0.26134,-0.05516,0.20618,0.07696,25.184,-837.133176,-837.126261,-837.125317,-837.165521,9
145506,Clc1cnn2c1CC=N2,0.7626,79.09,-0.24034,-0.05008,0.19026,0.089722,25.03,-817.247026,-817.240406,-817.239462,-817.278736,9
145507,Clc1cnn2c1CCN2,-2.6933,80.02,-0.21882,0.02019,0.23901,0.114413,26.91,-818.432296,-818.425116,-818.424171,-818.464644,9
145508,Clc1cnn2[nH]ccc12,4.1988,78.94,-0.19889,0.00162,0.20051,0.089658,24.415,-817.240885,-817.234443,-817.233499,-817.272421,9
145509,Clc1cnn2occc12,1.6879,74.9,-0.22467,-0.02491,0.19976,0.077678,24.492,-837.092354,-837.085854,-837.08491,-837.123969,9
145510,Clc1cnn2c1CCO2,-1.5909,76.19,-0.2313,0.01443,0.24573,0.101101,26.349,-838.287136,-838.280031,-838.279087,-838.319446,9
145511,Clc1cnn2sccc12,1.9409,90.57,-0.21641,-0.03878,0.17763,0.074709,26.2,-1160.114666,-1160.1077,-1160.106756,-1160.147074,9
145512,Clc1cnn(C2CC2)c1,2.471,83.75,-0.23582,0.00693,0.24275,0.12384,29.053,-802.390843,-802.382981,-802.382037,-802.424703,9
145513,Clc1cnn(N2CC2)c1,-2.3587,82.11,-0.23637,0.00439,0.24076,0.111762,28.228,-818.403356,-818.395746,-818.394802,-818.436601,9
145514,Clc1cnnc2c1CC2,0.1543,83.83,-0.24202,-0.05747,0.18455,0.100514,26.437,-801.188712,-801.181743,-801.180799,-801.220745,9
145515,Clc1cnnc2c1NC2,0.3531,80.85,-0.23484,-0.0347,0.20014,0.088397,24.803,-817.225122,-817.218526,-817.217581,-817.256805,9
145516,Clc1cnnc2c1OC2,-0.4268,76.21,-0.253,-0.05454,0.19846,0.076888,24.766,-837.10012,-837.093496,-837.092551,-837.131854,9
145517,Clc1cnnc2c1CN2,-0.6152,80.49,-0.23559,-0.04817,0.18742,0.088428,24.726,-817.228099,-817.221536,-817.220592,-817.259755,9
145518,Clc1cnnc2c1CO2,-2.1513,75.6,-0.25342,-0.06619,0.18723,0.076945,24.699,-837.105608,-837.099005,-837.098061,-837.137324,9
145519,C#Cc1cc(Cl)cnn1,-0.4771,87.08,-0.24845,-0.06804,0.18041,0.075208,27.453,-799.972308,-799.964868,-799.963923,-800.004968,9
145520,C=Cc1cnncc1Cl,3.0514,88.23,-0.24325,-0.07607,0.16718,0.099527,28.086,-801.205601,-801.197904,-801.19696,-801.238813,9
145521,C#Cc1cnncc1Cl,-3.224,85.14,-0.24908,-0.08173,0.16735,0.075408,27.347,-799.973132,-799.965689,-799.964745,-800.005751,9
145522,N#Cc1cc(Cl)cnn1,4.3531,79.8,-0.27095,-0.09191,0.17904,0.064813,25.418,-816.072699,-816.065615,-816.064671,-816.105165,9
145523,N#Cc1cnncc1Cl,-0.1534,78.46,-0.26889,-0.10586,0.16303,0.065009,25.305,-816.072395,-816.065305,-816.064361,-816.104833,9
145524,O=Cc1cnncc1Cl,-0.4834,77.35,-0.25659,-0.10873,0.14786,0.075629,26.049,-837.145189,-837.137845,-837.1369,-837.177992,9
145525,O=c1ccnncc1Cl,-1.0871,83.27,-0.25293,-0.12638,0.12655,0.075304,26.46,-837.101492,-837.094103,-837.093159,-837.134492,9
145526,C=Cc1cc(Cl)cnn1,-0.1395,89.73,-0.24246,-0.06534,0.17712,0.099307,28.213,-801.208657,-801.200953,-801.200009,-801.241933,9
145527,C=CCn1cc(Cl)cn1,-2.2285,86.84,-0.23518,-0.00292,0.23226,0.122824,30.332,-802.399993,-802.391457,-802.390513,-802.435283,9
145528,C#CCn1cc(Cl)cn1,-2.4999,81.73,-0.23865,0.00426,0.24291,0.098906,29.555,-801.166247,-801.157995,-801.157051,-801.200725,9
145529,[NH][C]1C=NN=CC(Cl)=C1,-0.2,85.52,-0.25361,-0.08873,0.16488,0.087601,27.562,-817.219154,-817.2117,-817.210756,-817.251849,9
145530,N#CCn1cc(Cl)cn1,0.0176,77.07,-0.25422,-0.01474,0.23948,0.088382,27.591,-817.269382,-817.261442,-817.260498,-817.304424,9
145531,O=c1cnncc(Cl)c1,-1.8592,80.26,-0.25471,-0.1047,0.15001,0.07503,26.804,-837.109606,-837.102228,-837.101284,-837.142314,9
145532,O=Cc1cc(Cl)cnn1,1.8436,78.16,-0.26172,-0.0955,0.16622,0.075707,26.1,-837.153441,-837.146144,-837.1452,-837.186196,9
145533,O=CCn1cc(Cl)cn1,-0.1547,77.46,-0.24654,-0.04656,0.19998,0.098476,28.658,-838.34623,-838.33788,-838.336935,-838.381751,9
145534,Clc1cn[nH]c1C1CC1,-2.3486,82.72,-0.22551,0.01304,0.23855,0.124461,29.513,-802.396461,-802.388568,-802.387624,-802.429876,9
145535,Clc1cn[nH]c1C1CN1,3.033,79.68,-0.23037,0.00925,0.23962,0.113357,28.307,-818.440372,-818.432658,-818.431713,-818.473783,9
145536,Clc1cn[nH]c1C1CO1,1.7086,75.95,-0.23963,-0.00316,0.23647,0.100401,27.606,-838.319184,-838.311536,-838.310592,-838.3526,9
145537,C=CCc1[nH]ncc1Cl,2.7732,85.38,-0.23463,-0.00206,0.23257,0.123364,30.594,-802.407937,-802.399433,-802.398489,-802.44263,9
145538,C#CCc1[nH]ncc1Cl,-2.4169,80.39,-0.23725,0.01155,0.2488,0.099211,29.941,-801.176238,-801.16791,-801.166966,-801.210763,9
145539,N#CCc1[nH]ncc1Cl,1.0444,75.36,-0.25273,-0.00471,0.24802,0.088797,27.926,-817.281278,-817.273281,-817.272337,-817.315855,9
145540,C=Cc1nnncc1Cl,3.7774,84.45,-0.26197,-0.08907,0.1729,0.086955,27.431,-817.226275,-817.21866,-817.217715,-817.259535,9
145541,C#Cc1nnncc1Cl,3.4136,81.36,-0.26747,-0.09302,0.17445,0.062588,26.737,-815.991583,-815.984181,-815.983237,-816.02428,9
145542,C=COn1cc(Cl)cn1,-1.1534,81.78,-0.24295,-0.00134,0.24161,0.09751,29.399,-838.272416,-838.264002,-838.263058,-838.308276,9
145543,Clc1cnoc1C1CC1,-1.0085,81.13,-0.24024,-0.0215,0.21874,0.111067,28.495,-822.250421,-822.242617,-822.241673,-822.284282,9
145544,Clc1cnoc1C1CN1,2.4956,76.07,-0.2449,-0.02461,0.22029,0.099769,27.545,-838.283725,-838.2761,-838.275156,-838.317255,9
145545,C=CCc1oncc1Cl,1.1439,81.09,-0.25274,-0.02597,0.22677,0.109825,29.772,-822.256312,-822.247867,-822.246923,-822.291574,9
145546,C#CCc1oncc1Cl,0.1453,77.07,-0.25969,-0.02974,0.22995,0.08586,29.069,-821.022239,-821.014052,-821.013108,-821.056835,9
145547,Clc1cnoc1N1CC1,2.2432,75.85,-0.24971,-0.02166,0.22805,0.09907,27.612,-838.276002,-838.268342,-838.267398,-838.310058,9
145548,Clc1cnsc1C1CC1,-1.9607,94.77,-0.24412,-0.03881,0.20531,0.108017,30.233,-1145.259643,-1145.251339,-1145.250394,-1145.295116,9
145549,Clc1cnsc1C1CN1,-1.8314,90.81,-0.24709,-0.0384,0.20869,0.096924,29.179,-1161.30007,-1161.292007,-1161.291062,-1161.334254,9
145550,C=CCc1sncc1Cl,1.7729,94.86,-0.25171,-0.04191,0.2098,0.10702,31.397,-1145.266845,-1145.258012,-1145.257068,-1145.302345,9
145551,C#CCc1sncc1Cl,0.9549,91.32,-0.25373,-0.0404,0.21333,0.082803,30.779,-1144.035573,-1144.02692,-1144.025976,-1144.07075,9
145552,Clc1cnsc1N1CC1,2.6354,90.56,-0.25181,-0.03911,0.2127,0.096138,29.374,-1161.285459,-1161.277395,-1161.27645,-1161.319536,9
145553,Clc1coc2c1CC=C2,1.5503,83.05,-0.20419,-0.02522,0.17897,0.100533,26.717,-805.038887,-805.031992,-805.031048,-805.070748,9
145554,Clc1coc2c1C=CC2,1.7199,81.43,-0.21053,-0.01572,0.19481,0.100548,26.721,-805.035825,-805.028913,-805.027969,-805.067726,9
145555,Clc1coc2c1CCC2,1.8638,82.84,-0.21658,0.00999,0.22657,0.124711,28.133,-806.245172,-806.237732,-806.236788,-806.277854,9
145556,Clc1coc2c1NCC2,-2.0125,79.92,-0.17285,0.01431,0.18716,0.111682,24.956,-822.272819,-822.26621,-822.265266,-822.304746,9
145557,Clc1coc2cc[nH]c12,0.2497,78.55,-0.19851,0.003,0.20151,0.089897,26.413,-821.101337,-821.094492,-821.093548,-821.133093,9
145558,Clc1coc2ccoc12,-1.5431,74.56,-0.21413,-0.01517,0.19896,0.077494,24.749,-840.963467,-840.956983,-840.956038,-840.995026,9
145559,Clc1coc2c1OCC2,-2.4879,75.92,-0.20446,0.00431,0.20877,0.100296,24.827,-842.151021,-842.14446,-842.143516,-842.18286,9
145560,Clc1coc2ccsc12,-1.5773,88.59,-0.21937,-0.02671,0.19266,0.074449,26.484,-1163.962191,-1163.955242,-1163.954298,-1163.994536,9
145561,Clc1coc2c1CNC2,1.0623,78.81,-0.22031,0.00545,0.22576,0.113293,27.566,-822.276233,-822.268727,-822.267783,-822.309455,9
145562,Clc1coc2c1COC2,0.1668,75.55,-0.22764,-0.00085,0.22679,0.100405,26.588,-842.152834,-842.145533,-842.144589,-842.185597,9
145563,Clc1coc2c1CCN2,-3.3347,79.91,-0.17026,0.03387,0.20413,0.111766,27.136,-822.278245,-822.270801,-822.269857,-822.311392,9
145564,Clc1coc2[nH]ccc12,-3.0297,77.23,-0.20463,0.01548,0.22011,0.089617,26.641,-821.099027,-821.09211,-821.091165,-821.130834,9
145565,Clc1coc2[nH]cnc12,-3.5769,73.27,-0.21639,0.00287,0.21926,0.078279,25.153,-837.150598,-837.143963,-837.143019,-837.18224,9
145566,Clc1coc2occc12,-0.8075,72.65,-0.22136,0.00147,0.22283,0.077357,24.889,-840.964522,-840.958007,-840.957063,-840.996091,9
145567,Clc1coc2c1CCO2,1.3866,74.91,-0.19912,0.01949,0.21861,0.100366,24.936,-842.157746,-842.151177,-842.150233,-842.189529,9
145568,Clc1coc2sccc12,0.6837,87.95,-0.22554,-0.01067,0.21487,0.074375,26.551,-1163.957416,-1163.950438,-1163.949493,-1163.989791,9
145569,Clc1coc(C2CC2)c1,2.0259,84.59,-0.21898,0.00633,0.22531,0.122772,29.661,-806.224152,-806.216146,-806.215202,-806.258325,9
145570,Clc1cocc1C1CC1,1.0885,81.7,-0.22769,0.00831,0.236,0.122964,29.603,-806.220063,-806.212081,-806.211137,-806.254308,9
145571,Clc1coc(C2CN2)c1,2.7349,81.53,-0.21944,0.00424,0.22368,0.111616,28.666,-822.263296,-822.255495,-822.254551,-822.296942,9
145572,Clc1cocc1C1CN1,1.2294,78.38,-0.23131,0.00492,0.23623,0.111747,28.609,-822.257801,-822.249952,-822.249008,-822.292141,9
145573,Clc1coc(C2CO2)c1,1.2038,77.79,-0.22826,-0.00644,0.22182,0.098708,27.896,-842.143395,-842.135674,-842.13473,-842.177086,9
145574,Clc1cocc1C1CO1,-0.4128,74.81,-0.23883,-0.00523,0.2336,0.09898,27.801,-842.138434,-842.130712,-842.129768,-842.172544,9
145575,C=CCc1cocc1Cl,0.04,83.55,-0.23019,0.00074,0.23093,0.121888,30.841,-806.228869,-806.22034,-806.219396,-806.263535,9
145576,C#CCc1cocc1Cl,0.2069,79.35,-0.23445,0.00142,0.23587,0.097904,30.183,-804.996592,-804.988282,-804.987338,-805.030892,9
145577,N#CCc1cocc1Cl,2.7251,74.61,-0.24806,-0.01345,0.23461,0.087681,28.034,-821.1039,-821.095974,-821.09503,-821.138144,9
145578,O=CCc1cocc1Cl,-1.9453,75.48,-0.23984,-0.02763,0.21221,0.097748,29.041,-842.176948,-842.168593,-842.167649,-842.212272,9
145579,Clc1coc(N2CC2)c1,2.1298,82.21,-0.22024,0.00372,0.22396,0.110896,28.759,-822.258223,-822.250428,-822.249484,-822.291943,9
145580,Clc1cocc1N1CC1,1.4082,79.06,-0.21447,0.00953,0.224,0.111209,28.718,-822.251889,-822.24414,-822.243196,-822.285196,9
145581,N=CNc1cocc1Cl,-1.6137,79.73,-0.21789,-0.00446,0.21343,0.099684,29.525,-838.343646,-838.335418,-838.334473,-838.377763,9
145582,C=COc1cocc1Cl,0.5769,78.71,-0.22897,-0.00294,0.22603,0.097546,29.58,-842.144909,-842.136609,-842.135665,-842.179432,9
145583,C=Cc1occ(Cl)c1Cl,-1.2815,93.39,-0.22237,-0.04559,0.17678,0.084372,29.532,-1226.553425,-1226.545144,-1226.5442,-1226.587618,9
145584,C#Cc1occ(Cl)c1Cl,-0.8276,88.82,-0.23244,-0.04305,0.18939,0.060193,28.834,-1225.316396,-1225.308316,-1225.307372,-1225.350291,9
145585,C=CCc1cc(Cl)co1,1.573,87.07,-0.22494,0.00057,0.22551,0.121657,30.88,-806.233059,-806.224467,-806.223523,-806.268064,9
145586,C#CCc1cc(Cl)co1,-1.4054,81.05,-0.22801,0.00216,0.23017,0.09758,30.254,-805.001034,-804.992679,-804.991735,-805.035428,9
145587,N#CCc1cc(Cl)co1,-1.4308,77.06,-0.24515,-0.01707,0.22808,0.087453,28.093,-821.106468,-821.098506,-821.097562,-821.140748,9
145588,O=CCc1cc(Cl)co1,-0.5284,78.17,-0.23313,-0.03652,0.19661,0.097472,29.133,-842.180125,-842.171734,-842.17079,-842.215486,9
145589,N=CNc1cc(Cl)co1,-0.2755,84.32,-0.20483,-0.00661,0.19822,0.09917,27.768,-838.352317,-838.344769,-838.343825,-838.385536,9
145590,C=NNc1cc(Cl)co1,-2.3848,89.65,-0.19412,-0.01608,0.17804,0.097409,28.354,-838.308959,-838.301236,-838.300292,-838.342088,9
145591,C=COc1cc(Cl)co1,-1.2252,81.8,-0.21598,0.00031,0.21629,0.097627,29.55,-842.154092,-842.145864,-842.14492,-842.188349,9
145592,ClC1=CON2CCN=C12,1.426,77.68,-0.19673,-0.02467,0.17206,0.100172,24.865,-838.275323,-838.268668,-838.267723,-838.307279,9
145593,Clc1conc1C1CC1,0.2799,79.29,-0.25744,-0.0229,0.23454,0.111059,28.511,-822.247122,-822.239324,-822.238379,-822.281286,9
145594,Clc1conc1C1CN1,-0.2455,75.13,-0.26019,-0.02559,0.2346,0.0998,27.56,-838.282349,-838.274711,-838.273767,-838.316094,9
145595,C=CCc1nocc1Cl,0.486,79.83,-0.25942,-0.02596,0.23346,0.109894,29.799,-822.254684,-822.246314,-822.24537,-822.28933,9
145596,C#CCc1nocc1Cl,0.0025,75.65,-0.2632,-0.02769,0.23551,0.085883,29.129,-821.02144,-821.013311,-821.012367,-821.055497,9
145597,Clc1conc1N1CC1,1.3565,78.5,-0.21882,-0.00604,0.21278,0.098556,26.148,-838.266974,-838.259743,-838.258799,-838.299883,9
145598,[CH2]C=Nc1nocc1Cl,1.4114,80.0,-0.21362,-0.0176,0.19602,0.09892,29.743,-838.309012,-838.300827,-838.299882,-838.342749,9
145599,C=CN1OCC(Cl)=C1[NH],2.2278,84.89,-0.2154,-0.03754,0.17786,0.097661,30.163,-838.28111,-838.272701,-838.271757,-838.315743,9
145600,Clc1csc2c1CC=C2,-1.4505,98.27,-0.21147,-0.03567,0.1758,0.09735,28.52,-1128.033076,-1128.0257,-1128.024756,-1128.065701,9
145601,Clc1csc2c1C=CC2,-1.9161,96.84,-0.21644,-0.02947,0.18697,0.097454,28.459,-1128.031063,-1128.023686,-1128.022742,-1128.063707,9
145602,Clc1csc2c1CCC2,1.7845,97.92,-0.22541,-0.01467,0.21074,0.121488,29.954,-1129.237521,-1129.229634,-1129.22869,-1129.270857,9
145603,Clc1csc2c1NCC2,1.771,94.99,-0.19564,-0.01304,0.1826,0.110248,29.43,-1145.275132,-1145.267367,-1145.266423,-1145.308276,9
145604,Clc1csc2cc[nH]c12,-0.128,93.91,-0.20519,-0.01174,0.19345,0.08692,28.109,-1144.099683,-1144.092388,-1144.091444,-1144.132186,9
145605,Clc1csc2ccoc12,-1.7305,89.55,-0.22039,-0.02728,0.19311,0.074448,26.514,-1163.963162,-1163.956191,-1163.955247,-1163.995497,9
145606,Clc1csc2c1OCC2,-2.5203,90.89,-0.21088,-0.01835,0.19253,0.097511,28.489,-1165.149536,-1165.1418,-1165.140856,-1165.182941,9
145607,Clc1csc2ccsc12,-1.6777,104.39,-0.22253,-0.03705,0.18548,0.071228,28.331,-1486.955648,-1486.948181,-1486.947237,-1486.988773,9
145608,Clc1csc2c1CNC2,1.0022,93.76,-0.2294,-0.01897,0.21043,0.110325,29.264,-1145.270059,-1145.262236,-1145.261291,-1145.303413,9
145609,Clc1csc2c1COC2,-0.3036,90.42,-0.23377,-0.02506,0.20871,0.097141,28.399,-1165.147857,-1165.140012,-1165.139068,-1165.181685,9
145610,Clc1csc2c1CCN2,2.3786,95.33,-0.19275,-0.00298,0.18977,0.110015,29.672,-1145.274514,-1145.266679,-1145.265735,-1145.307735,9
145611,Clc1csc2[nH]ccc12,3.2084,92.89,-0.21196,-0.00033,0.21163,0.086791,28.223,-1144.095293,-1144.087953,-1144.087009,-1144.127835,9
145612,Clc1csc2[nH]cnc12,-4.0739,88.76,-0.22355,-0.00934,0.21421,0.075436,26.764,-1160.150281,-1160.1432,-1160.142256,-1160.182684,9
145613,Clc1csc2occc12,-0.6867,88.21,-0.22763,-0.01327,0.21436,0.074308,26.605,-1163.959759,-1163.952759,-1163.951815,-1163.992126,9
145614,Clc1csc2c1CCO2,1.1065,90.46,-0.20522,-0.00567,0.19955,0.097077,26.768,-1165.149261,-1165.1422,-1165.141256,-1165.181823,9
145615,Clc1csc2sccc12,-0.6936,103.51,-0.2267,-0.02609,0.20061,0.071244,28.318,-1486.95318,-1486.945705,-1486.944761,-1486.986325,9
145616,Clc1csc(C2CC2)c1,1.994,99.27,-0.22769,-0.02004,0.20765,0.119507,31.488,-1129.20837,-1129.199862,-1129.198918,-1129.244012,9
145617,Clc1cscc1C1CC1,0.5953,97.7,-0.23552,-0.01706,0.21846,0.119601,31.424,-1129.207709,-1129.199297,-1129.198353,-1129.242539,9
145618,Clc1csc(C2CN2)c1,2.8492,96.45,-0.22635,-0.02043,0.20592,0.108403,30.488,-1145.248335,-1145.240065,-1145.239121,-1145.282805,9
145619,Clc1cscc1C1CN1,-1.1332,94.54,-0.23455,-0.01738,0.21717,0.108475,30.407,-1145.249028,-1145.240819,-1145.239875,-1145.283341,9
145620,Clc1csc(C2CO2)c1,-1.332,92.51,-0.23463,-0.02953,0.2051,0.095552,29.691,-1165.128881,-1165.120709,-1165.119765,-1165.163304,9
145621,Clc1cscc1C1CO1,0.6281,90.44,-0.24391,-0.02843,0.21548,0.095542,29.645,-1165.125776,-1165.117609,-1165.116665,-1165.1605,9
145622,C=CCc1cscc1Cl,-0.2804,99.67,-0.23703,-0.02144,0.21559,0.118517,32.654,-1129.216364,-1129.207419,-1129.206474,-1129.251638,9
145623,C#CCc1cscc1Cl,0.6425,95.33,-0.24047,-0.02347,0.217,0.094497,32.013,-1127.984313,-1127.975569,-1127.974625,-1128.019293,9
145624,N#CCc1cscc1Cl,-3.2144,90.29,-0.25271,-0.03704,0.21567,0.084258,29.863,-1144.091716,-1144.08336,-1144.082416,-1144.126609,9
145625,O=CCc1cscc1Cl,2.7757,90.94,-0.24713,-0.03949,0.20764,0.094225,30.897,-1165.164242,-1165.155439,-1165.154495,-1165.200167,9
145626,Clc1csc(N2CC2)c1,2.4265,97.66,-0.22681,-0.02163,0.20518,0.107306,28.812,-1145.239122,-1145.231659,-1145.230715,-1145.271967,9
145627,Clc1cscc1N1CC1,0.6488,95.31,-0.21488,-0.0148,0.20008,0.107845,30.544,-1145.241624,-1145.23343,-1145.232486,-1145.275566,9
145628,N=CNc1cscc1Cl,-0.2703,92.67,-0.2266,-0.02046,0.20614,0.096069,31.432,-1161.32842,-1161.319713,-1161.318769,-1161.363136,9
145629,C=COc1cscc1Cl,0.2107,96.07,-0.22558,-0.02306,0.20252,0.094416,31.29,-1165.137481,-1165.128831,-1165.127887,-1165.172399,9
145630,C=Cc1scc(Cl)c1Cl,1.5169,107.62,-0.22846,-0.05876,0.1697,0.080775,31.546,-1549.537689,-1549.528795,-1549.527851,-1549.573024,9
145631,C#Cc1scc(Cl)c1Cl,0.933,104.23,-0.23673,-0.05784,0.17889,0.056815,30.782,-1548.304421,-1548.295826,-1548.294882,-1548.339039,9
145632,C=CCc1cc(Cl)cs1,-1.6725,99.19,-0.23265,-0.02094,0.21171,0.118433,32.678,-1129.21635,-1129.207341,-1129.206397,-1129.252086,9
145633,C#CCc1cc(Cl)cs1,1.3589,97.09,-0.2343,-0.02311,0.21119,0.094395,32.043,-1127.984485,-1127.975648,-1127.974703,-1128.020123,9
145634,N#CCc1cc(Cl)cs1,1.5161,91.82,-0.24925,-0.04,0.20925,0.084163,29.924,-1144.09054,-1144.082088,-1144.081144,-1144.126118,9
145635,O=CCc1cc(Cl)cs1,0.9399,93.07,-0.24035,-0.04133,0.19902,0.094293,30.893,-1165.164449,-1165.155616,-1165.154672,-1165.200537,9
145636,N=CNc1cc(Cl)cs1,0.2351,100.23,-0.20944,-0.02503,0.18441,0.095959,29.616,-1161.333919,-1161.325892,-1161.324948,-1161.367934,9
145637,C=NNc1cc(Cl)cs1,-2.6735,105.21,-0.1983,-0.02761,0.17069,0.094306,32.172,-1161.296998,-1161.288011,-1161.287067,-1161.332306,9
145638,C=COc1cc(Cl)cs1,1.1037,97.56,-0.22088,-0.02022,0.20066,0.094217,31.464,-1165.135886,-1165.127156,-1165.126212,-1165.170998,9
145639,ClC1=C2[N]CCN2S[CH]1,-1.812,93.26,-0.20249,-0.04183,0.16066,0.0978,28.241,-1161.305639,-1161.298065,-1161.297121,-1161.338655,9
145640,Clc1csnc1C1CC1,-0.3366,94.95,-0.2421,-0.03915,0.20295,0.108037,30.191,-1145.262534,-1145.254358,-1145.253413,-1145.297031,9
145641,Clc1csnc1C1CN1,0.262,91.04,-0.24769,-0.04241,0.20528,0.096707,29.263,-1161.297602,-1161.289551,-1161.288607,-1161.332119,9
145642,C=CCc1nscc1Cl,0.559,96.03,-0.25211,-0.0409,0.21121,0.10679,31.518,-1145.268399,-1145.259615,-1145.25867,-1145.303765,9
145643,C#CCc1nscc1Cl,-0.5981,91.24,-0.25525,-0.04409,0.21116,0.08277,30.86,-1144.036189,-1144.027646,-1144.026702,-1144.070949,9
145644,Clc1csnc1N1CC1,1.5062,95.04,-0.20555,-0.02305,0.1825,0.095576,27.816,-1161.285117,-1161.277467,-1161.276523,-1161.318669,9
145645,[CH2]C=Nc1nscc1Cl,1.217,96.41,-0.20505,-0.03331,0.17174,0.096056,31.326,-1161.326999,-1161.318431,-1161.317487,-1161.361396,9
145646,C=CN1[SH]=CC(Cl)=C1[NH],2.2864,97.07,-0.20821,-0.04348,0.16473,0.095083,31.582,-1161.291759,-1161.283043,-1161.282099,-1161.326305,9
145648,CN1C(=S)NC2(C)CC12,-5.2566,95.24,-0.19971,0.00781,0.20752,0.157264,34.612,-742.206419,-742.197094,-742.19615,-742.240791,9
145649,CN1C(=S)NCC2CC21,-5.5938,94.76,-0.19402,0.00441,0.19843,0.159786,32.421,-742.198257,-742.18965,-742.188706,-742.232105,9
145650,CN1C2CC2CS1(=O)=O,3.774,77.16,-0.24139,0.05446,0.29585,0.144337,32.684,-799.146315,-799.137892,-799.136947,-799.179344,9
145651,CN1C(=S)N(C)C2CC21,5.2775,95.46,-0.20029,0.00904,0.20933,0.157534,33.579,-742.196725,-742.187392,-742.186448,-742.231606,9
145652,CN1C(=S)N(N)C2CC21,-4.3041,91.34,-0.20672,0.00443,0.21115,0.146636,33.198,-758.218318,-758.20914,-758.208196,-758.252898,9
145653,CN1C(=S)NNC2CC21,-5.5337,92.97,-0.19551,-0.00201,0.1935,0.14782,32.078,-758.205522,-758.197045,-758.196101,-758.239093,9
145654,CN1C(=S)N(O)C2CC21,-4.6545,88.2,-0.21428,-0.00883,0.20545,0.133054,32.535,-778.073481,-778.064532,-778.063587,-778.107794,9
145655,CN1C2CC2NS1(=O)=O,3.5166,72.91,-0.24636,0.04931,0.29567,0.133029,31.887,-815.18773,-815.179587,-815.178643,-815.220363,9
145656,CN1C(=S)NOC2CC21,-4.5294,89.36,-0.20711,-0.01881,0.1883,0.134455,31.311,-778.06749,-778.059156,-778.058212,-778.100968,9
145657,CN1C2CC2OS1(=O)=O,-4.261,70.1,-0.25326,0.0436,0.29686,0.120217,30.977,-835.073684,-835.065548,-835.064603,-835.106559,9
145658,CN1C=CC=CS1(=O)=O,-2.9163,80.54,-0.22285,-0.04958,0.17327,0.120728,31.785,-797.971298,-797.962696,-797.961752,-798.00518,9
145659,CN1C2CCC21.[O][S]=O,4.2325,84.92,-0.25568,-0.06,0.19568,0.141656,34.309,-799.135648,-799.125726,-799.124782,-799.172172,9
145660,CN1C(=S)NC2CC1C2,5.7615,93.64,-0.19408,0.00766,0.20174,0.159523,30.13,-742.19595,-742.188273,-742.187329,-742.228705,9
145661,CN1C(=S)NC2CCC21,-5.409,94.8,-0.19926,0.00877,0.20803,0.159143,32.313,-742.208665,-742.199926,-742.198982,-742.242976,9
145662,CN1C2CC(C2)S1(=O)=O,4.6001,77.2,-0.24636,0.05717,0.30353,0.145058,31.624,-799.136679,-799.12869,-799.127746,-799.16904,9
145663,CN1C2C=CS(=O)(=O)C21,-4.4475,77.98,-0.2547,-0.03956,0.21514,0.119975,31.242,-797.925863,-797.91773,-797.916785,-797.958566,9
145664,CN1C2CCS(=O)(=O)C21,4.4409,79.05,-0.24965,0.0573,0.30695,0.144013,32.682,-799.144117,-799.135637,-799.134692,-799.177177,9
145665,CN1C(=S)NC2C(N)C21,-6.3441,90.47,-0.19483,0.01231,0.20714,0.1472,33.362,-758.243634,-758.234637,-758.233693,-758.277798,9
145666,CN1C2CNS(=O)(=O)C21,-4.1566,75.43,-0.24662,0.05657,0.30319,0.132323,32.272,-815.185165,-815.176689,-815.175745,-815.218264,9
145667,CN1C(=S)NC2C(O)C21,-4.2959,86.71,-0.20735,0.00022,0.20757,0.13432,32.541,-778.122326,-778.1135,-778.112555,-778.156332,9
145668,CN1C2COS(=O)(=O)C21,-4.0829,70.23,-0.25925,0.04449,0.30374,0.120639,30.693,-835.069852,-835.061712,-835.060768,-835.102699,9
145669,CN1C2CS(=O)(=O)CC21,-3.4213,77.68,-0.25032,0.04846,0.29878,0.144262,32.42,-799.140944,-799.132566,-799.131622,-799.174326,9
145670,CN1CC1c1cccs1,0.9563,93.81,-0.22029,-0.01545,0.20484,0.145177,32.116,-724.923608,-724.91512,-724.914176,-724.957789,9
145671,CN1CC1c1ccns1,1.8008,89.34,-0.23783,-0.03665,0.20118,0.133743,30.851,-740.975102,-740.966804,-740.96586,-741.009257,9
145672,CN1CC1c1ccsc1,-1.2396,94.83,-0.21989,-0.00493,0.21496,0.145136,32.104,-724.92831,-724.919852,-724.918907,-724.962275,9
145673,CN1CC1c1ccsn1,1.2429,91.32,-0.23638,-0.02508,0.2113,0.133447,30.995,-740.982722,-740.974437,-740.973493,-741.016555,9
145674,CN1CC1c1cncs1,-0.7049,89.87,-0.22936,-0.03173,0.19763,0.133657,30.982,-740.978166,-740.969813,-740.968869,-741.012426,9
145675,CN1CC1c1cnns1,-3.1646,87.1,-0.24286,-0.06078,0.18208,0.121158,30.365,-757.003186,-756.994914,-756.993969,-757.037262,9
145676,CN1CC1c1cnsc1,-1.0259,89.19,-0.2314,-0.03528,0.19612,0.133607,30.872,-740.973769,-740.965479,-740.964535,-741.007981,9
145677,CN1CC1c1cnsn1,2.7624,86.71,-0.24657,-0.04926,0.19731,0.121893,29.797,-757.035047,-757.026933,-757.025989,-757.068859,9
145678,CN1CC1c1cscn1,-0.8002,90.79,-0.22883,-0.02172,0.20711,0.133558,30.993,-740.985725,-740.977441,-740.976497,-741.019547,9
145679,CN1CC1c1csnn1,-2.9176,87.25,-0.24482,-0.05243,0.19239,0.12101,30.38,-757.010386,-757.002133,-757.001188,-757.044275,9
145680,CN1CC1c1nccs1,-1.2662,91.62,-0.22397,-0.02988,0.19409,0.133856,30.977,-740.983673,-740.975424,-740.974479,-741.017335,9
145681,CN1CC1c1ncns1,1.2524,87.02,-0.23888,-0.04962,0.18926,0.122406,29.707,-757.038145,-757.03009,-757.029146,-757.071682,9
145682,CN1CC1c1ncsn1,-0.1455,87.14,-0.23891,-0.0452,0.19371,0.121807,29.84,-757.038688,-757.030525,-757.029581,-757.072859,9
145683,CN1CC1c1nncs1,2.7806,87.07,-0.25085,-0.03553,0.21532,0.121462,30.144,-757.01806,-757.009863,-757.008918,-757.051871,9
145684,CN1CC1CNC(N)=S,-2.2407,94.72,-0.20124,0.00235,0.20359,0.16862,37.297,-759.43272,-759.422427,-759.421483,-759.469964,9
145685,CN1CC1(C)S(C)(=O)=O,3.887,82.95,-0.24799,0.06166,0.30965,0.163391,38.926,-800.334136,-800.323452,-800.322508,-800.369821,9
145686,CN1CC1CS(C)(=O)=O,3.954,83.11,-0.25048,0.06276,0.31324,0.164393,37.514,-800.336699,-800.326418,-800.325474,-800.372526,9
145687,CN1CC1(C)S(N)(=O)=O,4.9291,78.61,-0.25493,0.0538,0.30873,0.153,38.119,-816.390504,-816.380231,-816.379287,-816.425505,9
145688,CN1CC1CS(N)(=O)=O,3.9121,79.55,-0.24938,0.04785,0.29723,0.153299,37.17,-816.38757,-816.377408,-816.376464,-816.423668,9
145689,CN1CC1(C)S(=O)(=O)O,-6.1487,74.71,-0.27348,0.05743,0.33091,0.14091,36.284,-836.279157,-836.269325,-836.268381,-836.313929,9
145690,CN1CC1CS(=O)(=O)O,-1.1559,75.17,-0.23772,0.03952,0.27724,0.141119,35.887,-836.271236,-836.26136,-836.260416,-836.306687,9
145691,C=CS(=O)(=O)C1CN1C,-0.7256,83.98,-0.25185,-0.03767,0.21418,0.140799,35.65,-799.111982,-799.10209,-799.101146,-799.147499,9
145692,C#CS(=O)(=O)C1CN1C,-0.5654,80.43,-0.25083,-0.03291,0.21792,0.11737,34.724,-797.864529,-797.854877,-797.853933,-797.899617,9
145693,CN1CC1S(=O)(=O)C#N,3.4531,75.37,-0.27042,-0.05392,0.2165,0.10647,33.199,-813.961243,-813.951787,-813.950843,-813.996311,9
145694,CN1CC1S(=O)(=O)C=O,-1.5717,75.76,-0.25797,-0.07497,0.183,0.116307,34.248,-835.050863,-835.040894,-835.03995,-835.086914,9
145695,CN1CC1S(=O)(=O)CO,-0.1317,76.69,-0.24642,0.02237,0.26879,0.14072,36.511,-836.243667,-836.233364,-836.232419,-836.279769,9
145696,CN1CC1S(=O)(=O)NO,-3.6952,73.13,-0.26142,0.03269,0.29411,0.129463,35.678,-852.260007,-852.250082,-852.249138,-852.295332,9
145697,CN1CC2CC1S2(=O)=O,-3.2671,79.54,-0.21661,0.03271,0.24932,0.144884,31.946,-799.137285,-799.129153,-799.128209,-799.16972,9
145698,CN1CC2(CC2)NC1=S,4.8923,96.99,-0.19992,0.0064,0.20632,0.158024,33.667,-742.202057,-742.193014,-742.19207,-742.236365,9
145699,CN1CC2CC2NC1=S,-5.3495,94.95,-0.19531,0.00369,0.199,0.159763,32.446,-742.199002,-742.190411,-742.189467,-742.232871,9
145700,CN1CC2CC2S1(=O)=O,3.3867,77.52,-0.24781,0.05808,0.30589,0.14475,32.351,-799.151008,-799.14257,-799.141626,-799.184078,9
145701,CN1CC2(C)CN2C1=S,-4.1353,95.94,-0.20296,-0.01977,0.18319,0.157198,33.561,-742.189743,-742.180619,-742.179675,-742.224018,9
145702,CN1CC2CCN2C1=S,-3.5799,95.23,-0.19902,-0.00239,0.19663,0.159402,31.36,-742.194529,-742.185983,-742.185038,-742.228543,9
145703,Cn1cc2ccsc2c1,2.9197,95.3,-0.18107,0.00524,0.18631,0.123637,27.834,-723.774773,-723.767821,-723.766877,-723.806348,9
145704,CN1Cc2ccsc2C1,0.4605,93.71,-0.20524,-0.00538,0.19986,0.146659,30.835,-724.950297,-724.942319,-724.941375,-724.983032,9
145705,Cn1cc2ccsc2n1,-1.9498,90.74,-0.20644,-0.00855,0.19789,0.112272,28.358,-739.818667,-739.811048,-739.810103,-739.854211,9
145706,Cc1scc2c1CN2C,-1.0342,97.26,-0.19259,0.00086,0.19345,0.1444,33.437,-724.91099,-724.901901,-724.900957,-724.945308,9
145707,Cc1snc2c1CN2C,0.5425,93.08,-0.20646,-0.0149,0.19156,0.132971,32.318,-740.967532,-740.958526,-740.957581,-741.002068,9
145708,CN1CC2CN2C(=S)N1,5.5348,92.07,-0.20213,-0.03395,0.16818,0.146919,31.806,-758.184435,-758.176052,-758.175108,-758.218087,9
145709,CN1CC2CN2NC1=S,-4.3286,91.65,-0.20191,-0.0061,0.19581,0.147173,31.906,-758.20905,-758.200534,-758.19959,-758.242821,9
145710,CN1CC2CN2S1(=O)=O,-1.8452,73.24,-0.26403,0.04182,0.30585,0.133161,31.425,-815.184543,-815.176394,-815.17545,-815.217357,9
145711,CN1CC2=CN[SH]=C2[N]1,-0.957,93.24,-0.17225,-0.01951,0.15274,0.122525,30.296,-757.00595,-756.998006,-756.997061,-757.038692,9
145712,Cn1cc2cnnc-2s1,7.8716,88.41,-0.22035,-0.05889,0.16146,0.099629,27.755,-755.826931,-755.819257,-755.818313,-755.860656,9
145713,CN1C=C2CN[N]C2=[SH]1,-1.8862,92.89,-0.17073,-0.01662,0.15411,0.122942,30.319,-757.003013,-756.994958,-756.994014,-757.035951,9
145714,CN1Cc2cnsc2C1,-2.8726,88.98,-0.2169,-0.02639,0.19051,0.135198,29.59,-741.000414,-740.992636,-740.991692,-741.033039,9
145715,Cn1cc2cnsc2n1,-4.5238,86.05,-0.22424,-0.03152,0.19272,0.100807,27.153,-755.866228,-755.858905,-755.857961,-755.898933,9
145716,CN1Cc2c1csc2N,-0.2942,94.0,-0.18108,0.01352,0.1946,0.133533,33.426,-740.955388,-740.946442,-740.945498,-740.989132,9
145717,CN1Cc2c1nsc2N,-0.172,89.86,-0.20172,0.00179,0.20351,0.122376,32.202,-757.014893,-757.006219,-757.005275,-757.048335,9
145718,CN1C=C2CON=C2S1,4.9012,89.13,-0.17287,-0.02606,0.14681,0.109112,27.994,-776.861109,-776.853472,-776.852528,-776.893861,9
145719,CN1Cc2c1csc2O,0.4436,89.33,-0.19039,0.00217,0.19256,0.120972,32.385,-760.831189,-760.822404,-760.82146,-760.864865,9
145720,CN1Cc2c1nsc2O,0.054,85.13,-0.20918,-0.01385,0.19533,0.109955,30.945,-776.889287,-776.880815,-776.879871,-776.922655,9
145721,CN1Cc2cscc2C1,-1.0497,94.48,-0.20885,-0.00775,0.2011,0.146521,30.909,-724.953096,-724.94518,-724.944236,-724.985712,9
145722,Cc1scc2c1N(C)C2,1.5803,96.82,-0.19357,-0.00096,0.19261,0.144494,33.301,-724.909932,-724.90087,-724.899925,-724.944256,9
145723,CN1Cc2csc(N)c21,2.1685,93.18,-0.1857,0.00454,0.19024,0.133573,33.175,-740.951245,-740.942412,-740.941467,-740.98481,9
145724,CN1Cc2csc(O)c21,-0.9706,89.26,-0.19164,-0.00022,0.19142,0.12103,32.183,-760.827077,-760.818471,-760.817527,-760.860382,9
145725,CN1Cc2csnc2C1,-1.6609,90.14,-0.21592,-0.02879,0.18713,0.134874,29.791,-741.005027,-740.997293,-740.996349,-741.037533,9
145726,CN1Cc2csnc2N1,-2.0559,87.9,-0.19611,-0.02227,0.17384,0.123691,29.329,-757.027083,-757.019513,-757.018569,-757.059537,9
145727,CN1CC2NC2S1(=O)=O,-5.3941,73.66,-0.25056,0.05186,0.30242,0.133207,31.689,-815.186446,-815.178119,-815.177175,-815.219522,9
145728,Cn1cc2ncnc-2s1,6.2136,88.41,-0.22767,-0.05357,0.1741,0.10039,25.254,-755.859811,-755.853144,-755.8522,-755.891345,9
145729,Cn1cc2ncsc2c1,-3.1311,91.31,-0.19788,-0.01141,0.18647,0.112168,26.649,-739.830776,-739.824023,-739.823079,-739.862237,9
145730,CN1Cc2ncsc2C1,0.6555,89.65,-0.21129,-0.02382,0.18747,0.135119,29.746,-741.005222,-740.997409,-740.996465,-741.037876,9
145731,Cn1cc2ncsc2n1,-2.2296,86.74,-0.22955,-0.02474,0.20481,0.100738,25.215,-755.872701,-755.86621,-755.865266,-755.903996,9
145732,CN1CC2=C1C([NH])=[SH]N2,-0.7611,91.42,-0.19748,-0.02961,0.16787,0.121711,31.68,-756.980383,-756.971955,-756.971011,-757.013672,9
145733,CN1Cc2nnsc2C1,3.3573,86.1,-0.22496,-0.05407,0.17089,0.122631,29.206,-757.029654,-757.021868,-757.020924,-757.062292,9
145734,Cc1snc2c1N(C)C2,-2.2406,92.49,-0.20772,-0.02276,0.18496,0.132782,32.291,-740.959266,-740.950345,-740.949401,-740.993695,9
145735,CN1Cc2nsc(O)c21,0.9744,84.67,-0.20462,-0.01836,0.18626,0.109462,31.096,-776.87752,-776.869045,-776.868101,-776.91086,9
145736,CN1Cc2nsnc2C1,2.5251,85.8,-0.22434,-0.05276,0.17158,0.123171,28.765,-757.057484,-757.049911,-757.048966,-757.089897,9
145737,CN1CC2OC2S1(=O)=O,2.4486,70.67,-0.25289,0.04438,0.29727,0.12011,30.976,-835.066306,-835.057893,-835.056948,-835.09985,9
145738,Cn1cc2sccc2n1,-1.595,90.79,-0.20865,-0.01267,0.19598,0.112372,26.327,-739.819099,-739.812428,-739.811484,-739.850494,9
145739,Cn1cc2scnc2n1,1.7281,86.71,-0.22906,-0.02886,0.2002,0.100921,27.144,-755.874438,-755.867079,-755.866134,-755.907691,9
145740,CN1CC(NC(N)=S)C1,2.6986,96.17,-0.20082,0.00149,0.20231,0.168922,36.441,-759.434982,-759.425015,-759.424071,-759.471741,9
145741,CN1CC(S(C)(=O)=O)C1,3.718,83.01,-0.23365,0.05252,0.28617,0.164876,36.626,-800.333463,-800.323373,-800.322428,-800.369321,9
145742,CN1CCC1S(C)(=O)=O,-3.8235,83.31,-0.23431,0.04564,0.27995,0.164925,36.766,-800.338452,-800.328321,-800.327377,-800.374053,9
145743,CN1CC(S(N)(=O)=O)C1,0.4771,78.76,-0.22379,0.05755,0.28134,0.154401,35.982,-816.393384,-816.383517,-816.382573,-816.428864,9
145744,CN1CCC1S(N)(=O)=O,4.8857,79.0,-0.23958,0.04145,0.28103,0.154473,36.049,-816.393712,-816.38395,-816.383006,-816.428846,9
145745,CN1CC(S(=O)(=O)O)C1,-2.3579,74.98,-0.23137,0.04169,0.27306,0.141965,34.868,-836.278684,-836.269022,-836.268077,-836.31405,9
145746,CN1CCC1S(=O)(=O)O,-3.6713,75.04,-0.22933,0.03735,0.26668,0.141789,35.263,-836.279339,-836.269632,-836.268688,-836.314127,9
145747,Cn1ccc2ccsc21,1.6493,92.13,-0.197,0.01493,0.21193,0.123659,29.713,-723.775954,-723.76808,-723.767136,-723.809291,9
145748,CN1CCc2ccsc21,-1.3111,94.84,-0.176,0.01093,0.18693,0.146844,31.234,-724.953712,-724.945631,-724.944687,-724.986472,9
145749,CN1C=CC2CN2C1=S,-3.221,95.7,-0.20796,-0.04564,0.16232,0.135218,30.63,-740.976335,-740.968187,-740.967242,-741.009671,9
145750,C=C1C2CN2C(=S)N1C,-4.5049,98.96,-0.21585,-0.04494,0.17091,0.134502,31.219,-740.985076,-740.976838,-740.975894,-741.018249,9
145751,CN1CCC2CN2C1=S,-4.4145,95.49,-0.19413,-0.00903,0.1851,0.15916,32.013,-742.182516,-742.173978,-742.173033,-742.216253,9
145752,Cn1ccc2cnsc21,4.1084,87.57,-0.21172,-0.00587,0.20585,0.112225,28.373,-739.827085,-739.819392,-739.818447,-739.861028,9
145753,CN1CCc2cnsc21,4.0001,90.37,-0.19759,-0.00494,0.19265,0.135547,29.923,-741.007439,-740.999518,-740.998574,-741.040188,9
145754,Cn1ccc2cscc21,-2.4625,94.7,-0.18128,-0.01321,0.16807,0.123301,29.864,-723.772591,-723.764758,-723.763814,-723.805764,9
145755,CN1CCc2cscc21,-2.0687,95.14,-0.18423,0.00414,0.18837,0.146944,31.23,-724.960546,-724.952513,-724.951569,-724.993266,9
145756,CN1CCc2csnc21,2.2364,91.32,-0.19551,-0.01132,0.18419,0.135527,30.046,-741.019492,-741.011547,-741.010603,-741.052319,9
145757,Cn1ccc2ncsc21,2.5639,88.4,-0.20533,-0.00627,0.19906,0.1121,28.592,-739.830287,-739.822591,-739.821646,-739.863611,9
145758,CN1CCc2ncsc21,-2.8434,92.48,-0.1705,0.00195,0.17245,0.133986,26.864,-741.004722,-740.997612,-740.996668,-741.037232,9
145759,Cn1ccc2nnsc21,-5.27,85.79,-0.22165,-0.03734,0.18431,0.099499,26.187,-755.857039,-755.850142,-755.849198,-755.888721,9
145760,CN1CCc2nnsc21,5.2983,88.99,-0.20775,-0.03115,0.1766,0.122741,29.849,-757.038672,-757.03055,-757.029606,-757.071676,9
145761,Cn1ccc2nscc21,-4.0041,90.19,-0.2048,-0.03202,0.17278,0.111872,28.49,-739.824598,-739.816999,-739.816054,-739.857816,9
145762,CN1CCc2nscc21,3.3879,91.02,-0.19516,-0.0168,0.17836,0.135222,30.161,-741.012295,-741.004427,-741.003483,-741.044936,9
145763,CN1CCc2nsnc21,-4.3117,87.4,-0.19776,-0.02909,0.16867,0.123071,25.419,-757.070458,-757.063781,-757.062836,-757.102295,9
145764,Cn1ccc2sccc21,-2.5802,93.47,-0.19156,0.00179,0.19335,0.123723,29.653,-723.779718,-723.771864,-723.77092,-723.813339,9
145765,CN1CCc2sccc21,-1.3843,94.22,-0.1795,-0.00071,0.17879,0.147085,30.998,-724.95443,-724.946434,-724.94549,-724.987106,9
145766,Cn1ccc2scnc21,1.9454,89.43,-0.20435,-0.01566,0.18869,0.11231,26.446,-739.838024,-739.831254,-739.83031,-739.869565,9
145767,CN1CCc2scnc21,-0.8012,90.33,-0.18586,-0.01919,0.16667,0.135642,29.865,-741.012862,-741.004987,-741.004043,-741.045541,9
145768,Cn1ccc2sncc21,4.6605,88.83,-0.21448,-0.01927,0.19521,0.112404,28.276,-739.829417,-739.821841,-739.820897,-739.862406,9
145769,CN1CCc2sncc21,3.299,89.43,-0.19513,-0.02163,0.1735,0.135599,29.759,-741.003938,-740.996137,-740.995192,-741.036521,9
145770,Cn1ccc2snnc21,-4.2562,86.33,-0.23166,-0.04553,0.18613,0.099953,25.751,-755.861763,-755.855057,-755.854113,-755.893271,9
145771,CN1CCc2snnc21,2.8749,86.53,-0.20409,-0.04876,0.15533,0.123179,29.263,-757.036205,-757.028378,-757.027434,-757.068873,9
145772,CN1C=CCC(Cl)=C1[NH],-4.8279,89.97,-0.19711,-0.03637,0.16074,0.124031,30.516,-802.427862,-802.419847,-802.418903,-802.460877,9
145773,Cn1cccc(Cl)c1=O,-3.8065,84.94,-0.2177,-0.04564,0.17206,0.111739,29.543,-822.340167,-822.332134,-822.33119,-822.373431,9
145774,C=Cc1cn(C)sc1=O,2.6134,96.7,-0.20327,-0.03663,0.16664,0.120156,33.019,-760.890134,-760.880704,-760.879759,-760.925933,9
145775,C#Cc1cn(C)sc1=O,3.621,93.44,-0.21064,-0.03587,0.17477,0.09613,32.449,-759.65836,-759.649179,-759.648235,-759.693429,9
145776,C=Cc1c(Cl)ccn1C,3.1434,96.03,-0.19893,-0.01869,0.18024,0.134441,32.389,-786.367362,-786.358565,-786.357621,-786.401602,9
145777,C#Cc1c(Cl)ccn1C,3.5436,91.37,-0.20626,-0.0107,0.19556,0.109605,30.046,-785.13936,-785.131272,-785.130328,-785.172537,9
145778,Cn1ccc(Cl)c1C#N,3.0522,84.99,-0.23594,-0.03285,0.20309,0.099594,27.668,-801.243525,-801.235874,-801.23493,-801.276501,9
145779,Cn1ccc(Cl)c1CN,4.5836,87.91,-0.20527,0.0241,0.22937,0.146288,34.117,-803.614086,-803.60452,-803.603575,-803.649355,9
145780,Cn1ccc(Cl)c1CO,-2.3128,84.19,-0.21231,0.01629,0.2286,0.134219,33.064,-823.499345,-823.490179,-823.489234,-823.533896,9
145781,CN1CC=C(Cl)C=C1[NH],-2.641,90.76,-0.20056,-0.0369,0.16366,0.123814,30.702,-802.432278,-802.424182,-802.423238,-802.465396,9
145782,Cn1ccc(Cl)cc1=O,0.9436,85.64,-0.22449,-0.0492,0.17529,0.111305,27.727,-822.343173,-822.335833,-822.334888,-822.375674,9
145783,CC1=CN(C)C(=S)NC1,-5.0549,101.23,-0.20047,-0.01694,0.18353,0.158087,32.483,-742.225733,-742.216931,-742.215987,-742.259845,9
145784,CN1C=CC=CNC1=S,3.3492,99.52,-0.2067,-0.05141,0.15529,0.135791,31.665,-741.008314,-740.999824,-740.998879,-741.042042,9
145785,C=C1C=CN(C)C(=S)N1,1.9567,103.56,-0.20346,-0.03503,0.16843,0.135518,32.201,-741.031952,-741.023414,-741.022469,-741.065595,9
145786,CN1C=CCCNC1=S,4.4312,100.08,-0.19798,-0.01902,0.17896,0.160017,33.022,-742.20989,-742.201102,-742.200158,-742.243898,9
145787,C=C1C=CNC(=S)N1C,3.2734,101.35,-0.2068,-0.03305,0.17375,0.135928,31.949,-741.029128,-741.020836,-741.019892,-741.062455,9
145788,C=C1CCNC(=S)N1C,4.6023,101.44,-0.20254,-0.01915,0.18339,0.159478,33.534,-742.220649,-742.211837,-742.210893,-742.25469,9
145789,CC1=CCN(C)C(=S)N1,-3.9665,99.6,-0.20153,-0.01533,0.1862,0.157814,34.634,-742.229274,-742.219596,-742.218652,-742.265465,9
145790,CN1CC=CCNC1=S,4.6248,96.09,-0.19679,-0.01169,0.1851,0.159489,33.02,-742.19876,-742.189792,-742.188847,-742.233304,9
145791,C=C1CNC(=S)N(C)C1,5.5585,99.06,-0.19434,-0.0091,0.18524,0.15844,33.932,-742.20958,-742.200216,-742.199272,-742.245065,9
145792,CC1=CNC(=S)N(C)C1,5.089,101.36,-0.20148,-0.01651,0.18497,0.158005,34.525,-742.227158,-742.217559,-742.216615,-742.262698,9
145793,CN1CC(C)(C)NC1=S,-5.2894,98.25,-0.19454,0.01719,0.21173,0.179372,33.934,-743.429658,-743.420684,-743.41974,-743.463599,9
145794,CN1CCC=CNC1=S,-4.5308,99.69,-0.19808,-0.01844,0.17964,0.160131,32.899,-742.212889,-742.204133,-742.203188,-742.246815,9
145795,C=C1CCN(C)C(=S)N1,-3.3969,103.14,-0.20242,-0.01866,0.18376,0.158912,33.769,-742.224674,-742.215559,-742.214615,-742.259364,9
145796,CN1CCCCNC1=S,-5.0722,98.62,-0.19341,-0.00615,0.18726,0.183805,34.382,-743.413707,-743.404625,-743.403681,-743.447905,9
145797,CC1=CN(C)S(=O)(=O)C1,3.6028,82.02,-0.21702,0.00946,0.22648,0.142546,34.816,-799.172805,-799.163299,-799.162355,-799.207447,9
145798,[CH2]C1=C[CH]N(C)S1(=O)=O,-0.8123,84.34,-0.21809,-0.04938,0.16871,0.119445,32.856,-797.961612,-797.95269,-797.951746,-797.995559,9
145799,CN1C=CCCS1(=O)=O,2.3339,80.29,-0.21789,0.01486,0.23275,0.144215,33.425,-799.171484,-799.162488,-799.161543,-799.205764,9
145800,C=C1C=CS(=O)(=O)N1C,-3.8794,83.12,-0.23011,-0.05991,0.1702,0.119634,32.631,-797.965889,-797.9569,-797.955955,-798.00079,9
145801,C=C1CCS(=O)(=O)N1C,3.0037,81.56,-0.22066,0.01939,0.24005,0.143663,34.021,-799.174079,-799.164963,-799.164018,-799.208381,9
145802,CC1=CCS(=O)(=O)N1C,-4.2127,80.52,-0.21848,0.01177,0.23025,0.142754,34.739,-799.174309,-799.164963,-799.164019,-799.208602,9
145803,CN1C(C)(C)CS1(=O)=O,-4.8726,81.01,-0.24773,0.05336,0.30109,0.165005,37.612,-800.36262,-800.352618,-800.351674,-800.397089,9
145804,CC1=CCN(C)S1(=O)=O,0.047,80.94,-0.2443,-0.0178,0.2265,0.142808,34.588,-799.169132,-799.159559,-799.158615,-799.20376,9
145805,CN1CC=CCS1(=O)=O,-4.2961,78.15,-0.25884,-0.00195,0.25689,0.144455,33.083,-799.164391,-799.155785,-799.154841,-799.197484,9
145806,C=C1CN(C)S(=O)(=O)C1,-4.4865,80.1,-0.26319,-0.01444,0.24875,0.143369,33.913,-799.158526,-799.149543,-799.148599,-799.19286,9
145807,C=CC1CN(C)S1(=O)=O,-1.1676,83.67,-0.25479,-0.01748,0.23731,0.14259,34.574,-799.145767,-799.136185,-799.135241,-799.180689,9
145808,CC1=CS(=O)(=O)N(C)C1,4.8348,81.34,-0.24412,-0.02289,0.22123,0.142652,34.625,-799.168325,-799.1588,-799.157856,-799.202965,9
145809,CN1CC(C)(C)S1(=O)=O,-1.4408,82.0,-0.2503,0.0492,0.2995,0.165122,37.649,-800.363779,-800.35354,-800.352596,-800.398584,9
145810,C#CC1CN(C)S1(=O)=O,0.7332,79.59,-0.25909,-0.00549,0.2536,0.118486,33.899,-797.910552,-797.90117,-797.900226,-797.945068,9
145811,CN1CCC=CS1(=O)=O,5.281,79.09,-0.25507,-0.02431,0.23076,0.144693,33.024,-799.161274,-799.152684,-799.15174,-799.194411,9
145812,C=C1CCN(C)S1(=O)=O,-1.0575,80.35,-0.25978,-0.02839,0.23139,0.143661,33.888,-799.155667,-799.146584,-799.14564,-799.189937,9
145813,CN1CCCCS1(=O)=O,4.4039,80.25,-0.25058,0.06079,0.31137,0.168547,34.541,-800.376428,-800.36752,-800.366576,-800.409789,9
145814,C=CC1=CN(C)C([NH])=[SH]1,0.2996,102.84,-0.18822,-0.02447,0.16375,0.132765,33.804,-741.011394,-741.002065,-741.001121,-741.046279,9
145815,C=CC1=C[SH]=C([NH])N1C,2.6087,98.08,-0.18769,-0.03255,0.15514,0.1327,33.793,-741.005334,-740.996129,-740.995185,-741.039824,9
145816,C=Cc1cn(C)c(=O)s1,0.6632,96.24,-0.2063,-0.03316,0.17314,0.120836,32.596,-760.918187,-760.909126,-760.908182,-760.952639,9
145817,C=C[C]1C=[SH]C(=O)N1C,-3.6266,94.42,-0.2072,-0.03789,0.16931,0.121526,32.197,-760.912241,-760.903529,-760.902585,-760.94647,9
145818,C#Cc1cn(C)cc1Cl,-4.2036,91.08,-0.2131,0.0072,0.2203,0.109599,30.177,-785.137001,-785.1289,-785.127956,-785.170241,9
145819,C=Cc1cc(Cl)cn1C,-2.6857,97.4,-0.19763,-0.02182,0.17581,0.133754,32.758,-786.36792,-786.358823,-786.357879,-786.402839,9
145820,C#Cc1cc(Cl)cn1C,-2.5885,92.97,-0.20791,-0.01188,0.19603,0.109621,30.09,-785.139404,-785.131319,-785.130375,-785.1726,9
145821,Cn1cc(Cl)c(C#N)c1,7.2453,84.59,-0.23958,-0.01443,0.22515,0.099614,27.791,-801.243535,-801.235874,-801.23493,-801.276565,9
145822,Cn1cc(Cl)cc1C#N,0.9591,86.13,-0.23534,-0.03433,0.20101,0.099596,27.726,-801.243888,-801.236232,-801.235288,-801.276891,9
145823,Cn1cc(Cl)cc1CN,3.9674,88.91,-0.20631,0.02292,0.22923,0.146293,34.152,-803.613886,-803.604301,-803.603357,-803.649304,9
145824,Cn1cc(Cl)cc1C=O,0.6322,86.96,-0.23161,-0.05399,0.17762,0.110481,30.375,-822.316776,-822.308204,-822.307259,-822.350862,9
145825,Cn1cc(Cl)cc1CO,1.9818,85.19,-0.21143,0.01578,0.22721,0.134253,33.05,-823.498882,-823.489761,-823.488817,-823.533359,9
145826,CN1CC(Cl)=CC=C1[NH],-0.0967,90.53,-0.19679,-0.03906,0.15773,0.123942,30.662,-802.42831,-802.420193,-802.419248,-802.461469,9
145827,Cn1cc(Cl)ccc1=O,-1.2457,85.04,-0.21806,-0.05161,0.16645,0.111348,27.737,-822.338709,-822.331346,-822.330402,-822.371227,9
145828,C=Cc1cn(C)cc1Cl,-4.0623,94.84,-0.20355,0.00276,0.20631,0.133752,30.774,-786.366157,-786.357861,-786.356917,-786.399759,9
145829,C=Cc1nn(C)cc1Cl,-2.7425,90.58,-0.22129,-0.02129,0.2,0.122213,29.444,-802.411722,-802.403617,-802.402673,-802.445352,9
145830,Cn1cc(Cl)c(Cl)c1N,-4.2378,88.99,-0.20254,0.02671,0.22925,0.108321,33.253,-1223.93868,-1223.929164,-1223.92822,-1223.974006,9
145831,Cn1cc(Cl)c(CN)c1,3.4572,88.57,-0.20776,0.03227,0.24003,0.146277,34.175,-803.614589,-803.604972,-803.604028,-803.650109,9
145832,Cn1cc(Cl)c(CN)n1,2.6866,84.38,-0.22819,0.0119,0.24009,0.134922,32.807,-819.660682,-819.651248,-819.650304,-819.696543,9
145833,Cn1cc(Cl)c(C=O)c1,-6.9642,84.76,-0.23085,-0.03242,0.19843,0.110189,30.52,-822.315625,-822.306839,-822.305895,-822.350785,9
145834,Cn1cc(Cl)c(CO)c1,-4.0924,84.37,-0.21685,0.0247,0.24155,0.133745,33.364,-823.496019,-823.486536,-823.485592,-823.531652,9
145835,Cn1cc(Cl)c(C=O)n1,5.6156,80.2,-0.25038,-0.05112,0.19926,0.098657,27.271,-838.356742,-838.349058,-838.348114,-838.389879,9
145836,Cn1cc(Cl)c(CO)n1,3.0917,80.24,-0.23677,0.00302,0.23979,0.121976,32.147,-839.541599,-839.53216,-839.531216,-839.577674,9
145837,C#Cc1nn(C)cc1Cl,-2.9628,86.94,-0.23175,-0.01555,0.2162,0.098166,28.713,-801.177514,-801.169685,-801.168741,-801.210585,9
145838,Cn1cc(Cl)c(C#N)n1,-5.7864,80.54,-0.26029,-0.03865,0.22164,0.087979,26.515,-817.281065,-817.273638,-817.272694,-817.313924,9
145839,CN1CC(Cl)=CN=C1[NH],0.8161,86.81,-0.21111,-0.05965,0.15146,0.112331,29.537,-818.486182,-818.478145,-818.4772,-818.519484,9
145840,Cn1cc(Cl)c(N)c1N,2.5283,85.04,-0.18384,0.04357,0.22741,0.134724,34.941,-819.672852,-819.663152,-819.662208,-819.70756,9
145841,Cn1cc(Cl)cnc1=O,1.7065,80.78,-0.23648,-0.06809,0.16839,0.09979,28.658,-838.38835,-838.380384,-838.37944,-838.421734,9
145842,Cn1cc(Cl)c(N)c1O,-3.392,81.57,-0.18025,0.03826,0.21851,0.121453,34.612,-839.54646,-839.536705,-839.53576,-839.581471,9
145843,CN1[CH]C(Cl)=C([NH])N1C,-4.8274,87.42,-0.19898,-0.01617,0.18281,0.133643,33.066,-819.628766,-819.619632,-819.618687,-819.663155,9
145844,Cn1cc(Cl)c(O)c1N,-1.9608,81.33,-0.19107,0.0357,0.22677,0.121881,34.286,-839.550429,-839.54075,-839.539806,-839.5855,9
145845,Cn1cc(Cl)c(=O)cn1,-5.109,82.71,-0.23194,-0.04932,0.18262,0.099374,26.875,-838.351397,-838.344084,-838.34314,-838.383977,9
145846,Cn1cc(Cl)c(=O)n1C,5.7617,83.08,-0.19492,-0.00083,0.19409,0.121189,30.473,-839.534811,-839.526149,-839.525205,-839.569153,9
145847,CN1CC=CN1C(N)=S,-5.0233,96.32,-0.19992,-0.01564,0.18428,0.146458,33.589,-758.230976,-758.222138,-758.221194,-758.264852,9
145848,CN1CCCN1C(N)=S,5.6435,94.69,-0.19364,0.01302,0.20666,0.170527,35.067,-759.439116,-759.429801,-759.428857,-759.473652,9
145849,CN1C=CCN(C)C1=S,-4.0113,98.31,-0.19887,-0.0198,0.17907,0.158056,33.888,-742.211187,-742.201615,-742.200671,-742.246819,9
145850,C=C1CN(C)C(=S)N1C,2.9241,102.43,-0.20978,-0.01673,0.19305,0.156971,34.828,-742.22465,-742.214876,-742.213931,-742.259942,9
145851,CN1CCCN(C)C1=S,5.651,99.03,-0.18772,0.01262,0.20034,0.181951,35.303,-743.412084,-743.402087,-743.401143,-743.448299,9
145852,Cn1cc(CN)c(=O)s1,-2.5696,89.71,-0.21176,-0.02624,0.18552,0.133129,34.116,-778.139792,-778.130102,-778.129157,-778.175342,9
145853,CN1CC=CNC(=S)N1,4.9022,98.47,-0.19906,-0.02311,0.17595,0.147583,32.851,-758.2269,-758.218234,-758.21729,-758.260631,9
145854,C=C1CN(C)NC(=S)N1,-5.2006,101.64,-0.20357,-0.0228,0.18077,0.146917,33.505,-758.234413,-758.225669,-758.224725,-758.268081,9
145855,CN1CCCNC(=S)N1,-5.0397,94.84,-0.20089,-0.0142,0.18669,0.171861,34.011,-759.431357,-759.42249,-759.421546,-759.465195,9
145856,CN1C=CC=NNC1=S,2.7877,96.83,-0.21884,-0.07079,0.14805,0.123907,30.631,-757.035644,-757.027278,-757.026334,-757.069359,9
145857,CN1C=CCN(N)C1=S,-3.2433,94.49,-0.20556,-0.0227,0.18286,0.146946,33.603,-758.236469,-758.22691,-758.225966,-758.272541,9
145858,CN1C=CCNNC1=S,3.8148,96.63,-0.20482,-0.02791,0.17691,0.14836,32.408,-758.225299,-758.21666,-758.215716,-758.259099,9
145859,C=C1C=NNC(=S)N1C,-3.5044,97.75,-0.22147,-0.05553,0.16594,0.123888,30.974,-757.058153,-757.049941,-757.048997,-757.0915,9
145860,[CH2]c1c([NH])[nH]c(=S)n1C,-1.4971,100.65,-0.22657,-0.06542,0.16115,0.123273,31.936,-757.095875,-757.087255,-757.086311,-757.129542,9
145861,C=C1CN(N)C(=S)N1C,2.6991,97.93,-0.21541,-0.0189,0.19651,0.145824,32.534,-758.246097,-758.237184,-758.23624,-758.28015,9
145862,C=C1CNNC(=S)N1C,4.5013,97.79,-0.20697,-0.02395,0.18302,0.147798,33.064,-758.234252,-758.225535,-758.224591,-758.268081,9
145863,CN1CC=CN(N)C1=S,-3.705,95.15,-0.20632,-0.02255,0.18377,0.146865,31.496,-758.236566,-758.228001,-758.227057,-758.270499,9
145864,C=C1CN(C)C(=S)N1N,-1.8938,98.65,-0.21368,-0.01703,0.19665,0.145708,34.602,-758.245908,-758.236056,-758.235112,-758.281476,9
145865,CC1=NNC(=S)N(C)C1,4.5057,97.16,-0.20675,-0.03068,0.17607,0.146135,33.507,-758.260675,-758.251347,-758.250403,-758.295593,9
145866,CN1CC(CN)NC1=S,-5.2037,95.54,-0.19824,0.00789,0.20613,0.171076,35.284,-759.470545,-759.46081,-759.459866,-759.50587,9
145867,CN1CCC=NNC1=S,4.2992,96.72,-0.20463,-0.03133,0.1733,0.147756,32.079,-758.238871,-758.230169,-758.229225,-758.272927,9
145868,CN1CC[C]([NH])NC1=S,-1.0596,96.44,-0.21302,-0.03151,0.18151,0.148003,32.432,-758.289549,-758.280675,-758.279731,-758.324074,9
145869,CN1CCCN(N)C1=S,4.8311,95.6,-0.19546,0.00573,0.20119,0.170705,35.032,-759.438398,-759.428441,-759.427497,-759.475519,9
145870,CN1CCCNNC1=S,-5.105,96.66,-0.19362,-0.01111,0.18251,0.171823,34.128,-759.422843,-759.413814,-759.412869,-759.456937,9
145871,[CH2][N][N]C1=[SH]N(C)C=C1,3.9081,106.5,-0.18984,-0.03228,0.15756,0.119959,32.505,-757.009675,-757.000524,-756.999579,-757.044383,9
145872,CN1C=CCN(O)C1=S,-3.6127,91.49,-0.21232,-0.02372,0.1886,0.133687,32.627,-778.098538,-778.089424,-778.08848,-778.13349,9
145873,C=C1CN(O)C(=S)N1C,-3.7672,95.16,-0.22212,-0.02962,0.1925,0.132767,33.691,-778.101181,-778.091979,-778.091035,-778.135314,9
145874,CN1CC=CN(O)C1=S,-4.5047,92.92,-0.2038,-0.02984,0.17396,0.13295,30.901,-778.095271,-778.086894,-778.085949,-778.129003,9
145875,C=C1CN(C)C(=S)N1O,1.5993,97.45,-0.20658,-0.02492,0.18166,0.132116,31.986,-778.101249,-778.092468,-778.091524,-778.135258,9
145876,CN1CCCN(O)C1=S,5.2832,92.59,-0.20744,0.00411,0.21155,0.157397,34.125,-779.299944,-779.29046,-779.289516,-779.335199,9
145877,CN1C=CC(N)S1(=O)=O,1.334,78.24,-0.21769,-0.00033,0.21736,0.131074,35.212,-815.209186,-815.199368,-815.198424,-815.244402,9
145878,CN1C=CCNS1(=O)=O,-2.3443,75.99,-0.22167,0.01067,0.23234,0.133357,32.508,-815.217323,-815.208682,-815.207738,-815.250816,9
145879,C=C1C=NS(=O)(=O)N1C,5.3796,78.76,-0.24384,-0.08327,0.16057,0.10822,31.431,-814.025786,-814.016985,-814.01604,-814.060489,9
145880,C=C1CNS(=O)(=O)N1C,-3.615,76.84,-0.22591,0.01403,0.23994,0.132484,33.201,-815.217066,-815.208135,-815.20719,-815.251157,9
145881,CN1CC=CNS1(=O)=O,2.8515,75.24,-0.22701,0.01357,0.24058,0.132732,32.927,-815.21246,-815.203766,-815.202822,-815.24572,9
145882,C=C1CN(C)S(=O)(=O)N1,2.6474,77.72,-0.22996,0.00953,0.23949,0.131508,33.844,-815.213068,-815.203945,-815.203001,-815.247225,9
145883,CN1CC(C)(N)S1(=O)=O,1.4071,78.95,-0.25072,0.04692,0.29764,0.153931,37.469,-816.408299,-816.398152,-816.397208,-816.442946,9
145884,CN1CC(C#N)S1(=O)=O,2.9267,74.13,-0.27589,-0.02558,0.25031,0.108186,31.814,-814.011664,-814.002644,-814.0017,-814.046033,9
145885,CN1CC(CN)S1(=O)=O,1.8333,78.45,-0.24664,0.05145,0.29809,0.155735,35.606,-816.402099,-816.392318,-816.391373,-816.436941,9
145886,CN1CCC(N)S1(=O)=O,0.2865,78.07,-0.24551,0.05393,0.29944,0.15601,35.53,-816.4152,-816.40541,-816.404466,-816.450315,9
145887,CN1CCCNS1(=O)=O,3.5393,77.08,-0.24789,0.06098,0.30887,0.157122,33.903,-816.419758,-816.410953,-816.410008,-816.453053,9
145888,CN1C=C(CN)[SH]=C1[NH],1.9621,93.79,-0.18484,0.01474,0.19958,0.145379,35.114,-758.258206,-758.248382,-758.247438,-758.293927,9
145889,C=CC1=N[SH]=C([NH])N1C,2.1718,93.47,-0.21071,-0.04759,0.16312,0.121865,32.226,-757.061862,-757.053121,-757.052177,-757.095934,9
145890,Cn1cc(CN)sc1=O,2.1244,88.22,-0.20623,0.00585,0.21208,0.133487,33.902,-778.16575,-778.156217,-778.155273,-778.200969,9
145891,C=Cc1nsc(=O)n1C,-3.4164,87.74,-0.22771,-0.0576,0.17011,0.109456,31.255,-776.970529,-776.961785,-776.960841,-777.00491,9
145892,Cn1ccc(=O)c(Cl)c1,-7.2914,85.73,-0.2194,-0.02501,0.19439,0.111437,27.81,-822.323086,-822.315642,-822.314698,-822.355713,9
145893,CN1C=CCONC1=S,3.6592,94.72,-0.20989,-0.03734,0.17255,0.134998,31.613,-778.082865,-778.074385,-778.073441,-778.116464,9
145894,C=C1C(=O)NC(=S)N1C,-1.0671,95.48,-0.23259,-0.07856,0.15403,0.111167,30.828,-776.997179,-776.988725,-776.987781,-777.030782,9
145895,C=C1CONC(=S)N1C,-3.9467,95.41,-0.21535,-0.03529,0.18006,0.134458,32.363,-778.087403,-778.078839,-778.077895,-778.121121,9
145896,CN1CC(CO)NC1=S,-3.3776,91.78,-0.20574,-0.00147,0.20427,0.158604,34.166,-779.350932,-779.341489,-779.340545,-779.385966,9
145897,CN1CCC(=O)NC1=S,0.6,90.63,-0.21798,-0.04229,0.17569,0.135714,31.481,-778.191406,-778.182686,-778.181742,-778.225774,9
145898,CN1CCCONC1=S,4.627,93.02,-0.20305,-0.01119,0.19186,0.158563,33.318,-779.2858,-779.276843,-779.275899,-779.320001,9
145899,CN1C=CC(=O)S1(=O)=O,3.8448,75.85,-0.25037,-0.07896,0.17141,0.095345,31.48,-833.914819,-833.905677,-833.904733,-833.949781,9
145900,CN1C=CC(O)S1(=O)=O,-0.0098,73.83,-0.23428,-0.00873,0.22555,0.119127,33.449,-835.090494,-835.081242,-835.080298,-835.124996,9
145901,CN1C=CCOS1(=O)=O,2.0916,72.5,-0.22857,0.00344,0.23201,0.120712,31.503,-835.09869,-835.0902,-835.089256,-835.132159,9
145902,C=C1COS(=O)(=O)N1C,4.1603,73.28,-0.23395,0.00571,0.23966,0.119735,32.302,-835.099176,-835.090288,-835.089344,-835.133515,9
145903,CN1CC(C=O)S1(=O)=O,-0.3293,72.95,-0.2639,-0.05906,0.20484,0.118645,32.614,-835.088312,-835.078961,-835.078017,-835.123307,9
145904,CN1CC(C)(O)S1(=O)=O,2.0687,75.89,-0.24949,0.0327,0.28219,0.141308,36.501,-836.287811,-836.277799,-836.276855,-836.32255,9
145905,CN1CC(CO)S1(=O)=O,-1.175,75.07,-0.25721,0.03276,0.28997,0.142632,35.195,-836.277066,-836.267139,-836.266195,-836.312482,9
145906,CN1CCC(=O)S1(=O)=O,-2.6973,72.36,-0.25283,-0.06625,0.18658,0.119555,32.463,-835.101647,-835.092683,-835.091739,-835.135781,9
145907,CN1CCC(O)S1(=O)=O,-0.4932,74.22,-0.25781,0.04848,0.30629,0.143486,34.392,-836.298545,-836.289132,-836.288188,-836.33344,9
145908,CN1CCCOS1(=O)=O,3.4711,73.37,-0.25817,0.06258,0.32075,0.144945,32.662,-836.306011,-836.297463,-836.296519,-836.339113,9
145909,CN1C=C(C=O)[SH]=C1[NH],-3.0543,91.99,-0.2133,-0.05579,0.15751,0.109529,31.369,-776.961811,-776.952983,-776.952038,-776.996111,9
145910,CN1C=C(CO)[SH]=C1[NH],-0.1434,89.65,-0.19404,0.00437,0.19841,0.132826,34.259,-778.137806,-778.12817,-778.127226,-778.173335,9
145911,CN1CC=CS(=O)(=O)C1,-4.5158,80.5,-0.22447,-0.02644,0.19803,0.143849,33.42,-799.149545,-799.140737,-799.139793,-799.18306,9
145912,C=C1CN(C)CS1(=O)=O,3.5983,81.56,-0.23217,-0.03086,0.20131,0.143149,34.098,-799.144491,-799.135375,-799.134431,-799.178929,9
145913,CN1CCCS(=O)(=O)C1,3.7494,81.5,-0.21751,0.05787,0.27538,0.168013,34.796,-800.36511,-800.356145,-800.355201,-800.39846,9
145914,CN1CC=CS(=O)(=O)N1,-4.7535,78.0,-0.25242,-0.02871,0.22371,0.132152,32.498,-815.177513,-815.169052,-815.168107,-815.210555,9
145915,C=C1CN(C)NS1(=O)=O,3.3109,77.95,-0.23135,-0.03408,0.19727,0.131319,33.704,-815.166034,-815.157147,-815.156203,-815.199812,9
145916,CN1CCCS(=O)(=O)N1,3.58,77.63,-0.22514,0.0569,0.28204,0.156241,34.486,-816.389623,-816.38084,-816.379895,-816.422653,9
145917,C=CC1CNC(=S)N1C,5.1245,96.23,-0.1992,-0.00895,0.19025,0.158017,34.147,-742.20698,-742.197446,-742.196502,-742.242751,9
145918,C#CC1CNC(=S)N1C,-4.7438,93.62,-0.20357,-0.00221,0.20136,0.134142,33.393,-740.977156,-740.967936,-740.966991,-741.011804,9
145919,C=CC1CN(C)C(=S)N1,4.3722,96.01,-0.20097,-0.00081,0.20016,0.158167,33.989,-742.211723,-742.202337,-742.201392,-742.246733,9
145920,C#CC1CN(C)C(=S)N1,-4.1854,94.24,-0.20428,-0.00494,0.19934,0.134161,33.274,-740.977942,-740.968756,-740.967811,-741.012633,9
145921,CN1C(=S)NCC1C#N,-2.0516,88.49,-0.21735,-0.01905,0.1983,0.123657,31.443,-757.08113,-757.072252,-757.071308,-757.115577,9
145922,CN1CC(C#N)NC1=S,-1.5263,89.12,-0.21785,-0.02174,0.19611,0.123669,31.343,-757.081735,-757.07288,-757.071935,-757.116249,9
145923,CN1C(=S)NCC1C=O,4.6199,88.19,-0.20568,-0.04766,0.15802,0.134015,32.169,-778.15515,-778.146035,-778.145091,-778.18997,9
145924,CN1CC(C=O)NC1=S,-3.3219,88.52,-0.20882,-0.0516,0.15722,0.13369,32.414,-778.15725,-778.147974,-778.14703,-778.192613,9
145925,C=CN1CCN(C)C1=S,-2.1758,100.1,-0.20181,-0.01482,0.18699,0.157842,33.87,-742.207655,-742.198116,-742.197172,-742.242898,9
145926,Cn1cc(N)c(Cl)c1N,2.0035,85.33,-0.17586,0.0441,0.21996,0.134235,35.501,-819.673317,-819.663342,-819.662398,-819.708457,9
145927,Cn1cc(N)c(Cl)c1O,-3.617,80.76,-0.16241,0.04821,0.21062,0.119407,30.467,-839.541907,-839.53346,-839.532516,-839.575423,9
145928,CN1CCN(C)C(=S)N1,4.8928,95.88,-0.1937,0.01142,0.20512,0.170044,35.082,-759.429968,-759.420349,-759.419405,-759.465337,9
145929,CN1C=CN=CNC1=S,-0.5596,95.69,-0.20861,-0.07845,0.13016,0.124145,28.677,-757.060407,-757.052768,-757.051824,-757.093433,9
145930,CN1C(=S)NCC1CN,-6.0125,93.79,-0.19575,0.00894,0.20469,0.171016,35.323,-759.465298,-759.455603,-759.454659,-759.500312,9
145931,CN1CC(N)CNC1=S,-6.0343,95.54,-0.1928,0.01132,0.20412,0.171326,35.385,-759.465896,-759.456196,-759.455252,-759.501126,9
145932,CN1CCN=CNC1=S,2.3935,95.03,-0.20964,-0.03303,0.17661,0.14835,31.854,-758.269078,-758.260371,-758.259427,-758.303292,9
145933,CN1CCN([CH][NH])C1=S,-2.0542,95.62,-0.19123,-0.02236,0.16887,0.146383,32.744,-758.263617,-758.254164,-758.25322,-758.299165,9
145934,CN1CCN(C=O)C1=S,2.8969,90.17,-0.21801,-0.03556,0.18245,0.134349,27.715,-778.179108,-778.171369,-778.170425,-778.212417,9
145935,CC1=NCS(=O)(=O)N1C,-3.6052,76.95,-0.24458,0.00287,0.24745,0.130672,31.922,-815.237653,-815.228733,-815.227789,-815.27233,9
145936,CN1C(CN)CS1(=O)=O,-4.3655,77.72,-0.23859,0.05305,0.29164,0.15531,35.961,-816.397282,-816.387445,-816.386501,-816.431964,9
145937,CN1CC(N)=CS1(=O)=O,-6.2103,78.13,-0.23478,-0.00059,0.23419,0.132151,34.475,-815.221597,-815.212396,-815.211452,-815.255591,9
145938,CN1CC(N)CS1(=O)=O,-3.7161,77.85,-0.25118,0.05172,0.3029,0.156233,35.277,-816.416076,-816.406622,-816.405678,-816.450841,9
145939,CN1CCN(C)S1(=O)=O,0.0597,77.61,-0.24003,0.05531,0.29534,0.155621,34.747,-816.409108,-816.399422,-816.398478,-816.444097,9
145940,CN1CCNCS1(=O)=O,-2.8163,77.85,-0.24032,0.06296,0.30328,0.157117,34.037,-816.414651,-816.405726,-816.404782,-816.448143,9
145941,CN1C(CN)=C[SH]=C1[NH],3.0771,91.35,-0.18755,0.01274,0.20029,0.145308,35.197,-758.254045,-758.244289,-758.243345,-758.289629,9
145942,Cn1c(CN)csc1=O,-5.1328,86.68,-0.20665,0.00546,0.21211,0.133857,33.775,-778.166836,-778.157599,-778.156655,-778.201136,9
145943,CN1CCNC(=S)N1C,-5.7072,97.14,-0.19086,0.00928,0.20014,0.170464,34.934,-759.421918,-759.412542,-759.411598,-759.456841,9
145944,CN1CC=NN(C)C1=S,-4.3955,95.12,-0.20449,-0.03591,0.16858,0.145962,33.012,-758.243359,-758.234053,-758.233109,-758.27826,9
145945,CN1C[C]([NH])N(C)C1=S,-1.1386,96.0,-0.21804,-0.02784,0.1902,0.146096,33.542,-758.290478,-758.280915,-758.27997,-758.325692,9
145946,C=NN1CCN(C)C1=S,0.4537,100.43,-0.19939,-0.02427,0.17512,0.145338,30.945,-758.236187,-758.227556,-758.226612,-758.270276,9
145947,CN1CCNN(C)C1=S,5.6646,97.27,-0.18937,0.01354,0.20291,0.170169,34.923,-759.422318,-759.412461,-759.411517,-759.458177,9
145948,CN1CC=NOS1(=O)=O,-4.3176,67.7,-0.27271,-0.03661,0.2361,0.108155,30.777,-851.104985,-851.096842,-851.095898,-851.137671,9
145949,CN1CCN(O)S1(=O)=O,-2.3631,70.65,-0.24898,0.04081,0.28979,0.131305,33.996,-852.293047,-852.283785,-852.282841,-852.327368,9
145950,CN1CCNS(=O)(=O)C1,-3.6872,77.65,-0.22293,0.05605,0.27898,0.156936,34.066,-816.41163,-816.402871,-816.401927,-816.444727,9
145951,Cn1cc(O)c(Cl)c1N,1.869,80.92,-0.1879,0.03888,0.22678,0.121884,34.327,-839.551251,-839.5416,-839.540656,-839.586073,9
145952,CN1C(=S)NCC1CO,-4.0432,90.86,-0.20582,-0.00168,0.20414,0.15853,34.355,-779.348994,-779.339519,-779.338575,-779.383982,9
145953,CN1CC(=O)CNC1=S,-2.3475,88.41,-0.20798,-0.04327,0.16471,0.134621,32.087,-778.16167,-778.152722,-778.151778,-778.196492,9
145954,CN1CC(O)CNC1=S,-5.4731,91.91,-0.19544,0.00796,0.2034,0.158423,34.725,-779.345915,-779.336268,-779.335323,-779.381417,9
145955,CN1C=COCS1(=O)=O,1.5677,72.64,-0.22578,0.01464,0.24042,0.120315,31.843,-835.081425,-835.072819,-835.071874,-835.114949,9
145956,C=C1OCS(=O)(=O)N1C,1.9049,75.0,-0.22411,0.02478,0.24889,0.11916,32.728,-835.087555,-835.078578,-835.077634,-835.12179,9
145957,CN1C(CO)CS1(=O)=O,-4.2028,74.19,-0.24831,0.04423,0.29254,0.142479,35.234,-836.276916,-836.267131,-836.266187,-836.31199,9
145958,CN1CC(=O)CS1(=O)=O,0.8198,71.44,-0.26648,-0.05223,0.21425,0.119182,32.313,-835.113313,-835.104484,-835.103539,-835.147325,9
145959,CN1CC(O)CS1(=O)=O,5.5356,73.54,-0.25072,0.04893,0.29965,0.143446,34.433,-836.293399,-836.284206,-836.283262,-836.327762,9
145960,CN1CCOCS1(=O)=O,3.8683,73.93,-0.24621,0.05386,0.30007,0.144234,33.123,-836.284521,-836.275783,-836.274839,-836.317807,9
145961,CN1C(C=O)=C[SH]=C1[NH],0.8734,89.76,-0.20955,-0.06805,0.1415,0.109174,31.613,-776.955739,-776.946869,-776.945925,-776.990407,9
145962,CN1C(CO)=C[SH]=C1[NH],-1.6237,88.16,-0.19292,0.00279,0.19571,0.133145,34.179,-778.138022,-778.128724,-778.12778,-778.172451,9
145963,CN1CC(=O)N(C)C1=S,0.0548,89.56,-0.22017,-0.03634,0.18383,0.133846,30.671,-778.193167,-778.184492,-778.183548,-778.227211,9
145964,CN1CCON(C)C1=S,-4.868,93.33,-0.1971,-0.00043,0.19667,0.156739,34.427,-779.285363,-779.275512,-779.274568,-779.321266,9
145965,CN1CC(=O)NS1(=O)=O,-0.5748,67.21,-0.26692,-0.01354,0.25338,0.108846,31.371,-851.180943,-851.172429,-851.171485,-851.214688,9
145966,CN1CCONS1(=O)=O,-2.3366,71.5,-0.25639,0.03898,0.29537,0.132218,32.675,-852.287584,-852.278958,-852.278014,-852.320783,9
145967,CN1CC(O)S(=O)(=O)C1,-3.339,74.73,-0.23547,0.03603,0.2715,0.142898,34.643,-836.286284,-836.276991,-836.276047,-836.32098,9
145968,CN1CCOS(=O)(=O)C1,4.7604,73.94,-0.23033,0.05466,0.28499,0.144643,32.892,-836.297188,-836.288653,-836.287708,-836.330139,9
145969,CN1CC(O)S(=O)(=O)N1,3.1689,71.24,-0.23418,0.03183,0.26601,0.131155,34.195,-852.308037,-852.299043,-852.298099,-852.3416,9
145970,CN1CCOS(=O)(=O)N1,-4.5508,69.75,-0.24217,0.05106,0.29323,0.132987,32.293,-852.320539,-852.31221,-852.311266,-852.353284,9
145971,C=CC1CS(=O)(=O)N1C,4.4435,81.53,-0.25034,-0.01064,0.2397,0.142395,34.64,-799.144157,-799.134619,-799.133675,-799.179034,9
145972,C#CC1CS(=O)(=O)N1C,3.9539,77.06,-0.25796,0.00891,0.26687,0.118418,33.86,-797.909256,-797.899942,-797.898998,-797.943736,9
145973,CN1C(C#N)CS1(=O)=O,0.8366,72.09,-0.2771,-0.01206,0.26504,0.107955,31.922,-814.012346,-814.003346,-814.002402,-814.046694,9
145974,CN1C(C=O)CS1(=O)=O,2.9587,72.06,-0.24855,-0.05048,0.19807,0.118242,32.744,-835.085331,-835.075963,-835.075019,-835.120397,9
145975,C#CC1=C[SH]=C([NH])N1C,2.1258,95.5,-0.19398,-0.0299,0.16408,0.108381,31.247,-739.775587,-739.767289,-739.766345,-739.808805,9
145976,C#CC1=CN(C)C([NH])=[SH]1,-0.3208,98.68,-0.19432,-0.02208,0.17224,0.108801,33.172,-739.778023,-739.768906,-739.767962,-739.812421,9
145977,CN1C(C#N)=C[SH]=C1[NH],-1.8665,88.98,-0.216,-0.05263,0.16337,0.09832,31.032,-755.877943,-755.869243,-755.868299,-755.912064,9
145978,CN1C=C(C#N)[SH]=C1[NH],3.8763,91.16,-0.21792,-0.04414,0.17378,0.098799,30.793,-755.881896,-755.873247,-755.872303,-755.91596,9
145979,Cn1ccsc1=NC=N,-4.9802,97.24,-0.20152,-0.02401,0.17751,0.121301,32.179,-757.065087,-757.055909,-757.054965,-757.100385,9
145980,Cn1ccsc1=NC=O,-7.0164,90.06,-0.21895,-0.03806,0.18089,0.108822,31.187,-776.963528,-776.954486,-776.953541,-776.998877,9
145981,[CH2][N][N]C1=[SH]C=CN1C,-2.8194,99.6,-0.18768,-0.01543,0.17225,0.120507,32.38,-757.035829,-757.02676,-757.025815,-757.070495,9
145982,C#C[C]1C=[SH]C(=O)N1C,-3.7982,90.09,-0.21398,-0.03598,0.178,0.096802,31.875,-759.683655,-759.674853,-759.673909,-759.717636,9
145983,C#Cc1cn(C)c(=O)s1,0.8811,92.29,-0.21332,-0.03174,0.18158,0.096812,31.954,-759.684539,-759.67566,-759.674716,-759.718731,9
145984,CN1C=CS(=O)(=O)[C]1[NH],-4.5089,77.37,-0.24032,-0.05555,0.18477,0.10838,31.83,-814.021327,-814.012349,-814.011405,-814.056534,9
145985,CN1CCS(=O)(=O)[C]1[NH],-3.4746,78.61,-0.24383,-0.00872,0.23511,0.132417,33.099,-815.228244,-815.219109,-815.218165,-815.262594,9
145986,CN1C=CS(=O)(=O)C1=O,5.4002,72.54,-0.25878,-0.06825,0.19053,0.096102,28.94,-833.916415,-833.908441,-833.907497,-833.949453,9
145987,CN1CCS(=O)(=O)C1=O,4.7044,74.21,-0.25786,-0.01877,0.23909,0.120439,32.097,-835.128199,-835.119237,-835.118293,-835.162295,9
145988,CN1C=CS(=O)(=O)CC1,6.5368,82.68,-0.21919,-0.00307,0.21612,0.144514,33.317,-799.166911,-799.158066,-799.157122,-799.200672,9
145989,CN1CCS(=O)(=O)CC1,-4.5574,82.1,-0.23521,0.0579,0.29311,0.167953,34.542,-800.367883,-800.358971,-800.358027,-800.401353,9
145990,CN1CCS(=O)(=O)C=N1,-4.9077,79.93,-0.23727,-0.03188,0.20539,0.131979,32.66,-815.191384,-815.182629,-815.181685,-815.225036,9
145991,CN1CCS(=O)(=O)N1C,2.9455,77.89,-0.23516,0.06225,0.29741,0.154866,35.124,-816.380916,-816.371567,-816.370623,-816.414956,9
145992,CN1C=NS(=O)(=O)CC1,-7.6189,77.74,-0.24896,-0.014,0.23496,0.133633,31.835,-815.236797,-815.228244,-815.2273,-815.270354,9
145993,Cn1cnc2ccsc21,1.6353,87.55,-0.20892,0.0054,0.21432,0.11255,28.312,-739.833802,-739.826277,-739.825333,-739.866281,9
145994,CN1[C]([NH])C2CN2C1=S,-2.2317,92.19,-0.22609,-0.0574,0.16869,0.123434,29.976,-757.048242,-757.040138,-757.039194,-757.081575,9
145995,Cn1cnc2cnsc21,-4.1035,83.18,-0.23237,-0.01646,0.21591,0.101084,27.012,-755.88352,-755.876215,-755.87527,-755.915885,9
145996,Cn1cnc2cscc21,-2.5156,89.73,-0.20294,-0.02252,0.18042,0.112296,28.402,-739.831994,-739.824523,-739.823578,-739.864404,9
145997,Cn1cnc2csnc21,-2.3145,84.99,-0.2306,-0.04044,0.19016,0.100868,27.06,-755.887277,-755.879963,-755.879019,-755.91991,9
145998,Cn1cnc2ncsc21,-2.5766,83.83,-0.21995,-0.01645,0.2035,0.100982,27.181,-755.888023,-755.880692,-755.879748,-755.920373,9
145999,Cn1cnc2nscc21,-4.1022,85.11,-0.23219,-0.04196,0.19023,0.10083,27.062,-755.883643,-755.876429,-755.875484,-755.915857,9
146000,Cn1cnc2sccc21,-2.9654,88.49,-0.2078,-0.00789,0.19991,0.112624,28.236,-739.836646,-739.829172,-739.828228,-739.86906,9
146001,Cn1cnc2scnc21,2.3508,84.32,-0.22032,-0.02575,0.19457,0.101146,27.04,-755.892809,-755.88546,-755.884515,-755.925466,9
146002,Cn1cnc2sncc21,5.024,83.8,-0.23577,-0.02951,0.20626,0.101184,26.916,-755.884694,-755.87745,-755.876506,-755.916947,9
146003,CN1C=NCC(Cl)=C1[NH],-4.6406,84.71,-0.22058,-0.04595,0.17463,0.112675,29.288,-818.484681,-818.47684,-818.475896,-818.517576,9
146004,Cn1c(N)cc(Cl)c1N,2.4682,85.06,-0.17772,0.04773,0.22545,0.13434,35.159,-819.675305,-819.665401,-819.664456,-819.710562,9
146005,Cn1cncc(Cl)c1=O,-3.5212,79.81,-0.24219,-0.05575,0.18644,0.100287,28.394,-838.395084,-838.387191,-838.386247,-838.42827,9
146006,Cn1c(N)cc(Cl)c1O,-2.1196,80.69,-0.18115,0.04878,0.22993,0.121779,34.304,-839.553291,-839.543585,-839.542641,-839.588541,9
146007,CN1C=NCCNC1=S,2.7762,95.36,-0.20857,-0.03333,0.17524,0.148278,32.07,-758.264654,-758.255973,-758.255029,-758.298781,9
146008,CN1[C]([NH])CCNC1=S,-2.3456,95.29,-0.21229,-0.03163,0.18066,0.148446,32.312,-758.285484,-758.276854,-758.27591,-758.319497,9
146009,CN1C=NCCS1(=O)=O,0.7715,76.3,-0.24863,0.0028,0.25143,0.132713,32.292,-815.228413,-815.219515,-815.21857,-815.262789,9
146010,CN1C([NH])=C[CH]S1(=O)=O,-1.7303,76.49,-0.26048,-0.07226,0.18822,0.108549,29.368,-814.02799,-814.01998,-814.019036,-814.061728,9
146011,CN1[C]([NH])CCS1(=O)=O,1.2793,76.61,-0.25495,0.00834,0.26329,0.132691,32.79,-815.240896,-815.231955,-815.231011,-815.275057,9
146012,CN1C=C(Cl)C([NH])=NC1,-6.4393,87.35,-0.21303,-0.03076,0.18227,0.112184,29.669,-818.480675,-818.472429,-818.471485,-818.514555,9
146013,Cn1cnc(=O)c(Cl)c1,6.8891,81.12,-0.23856,-0.04014,0.19842,0.099819,28.756,-838.378721,-838.370616,-838.369672,-838.412513,9
146014,CN=CN=C=O.[O][S]=O,-2.1885,74.87,-0.28531,-0.08841,0.1969,0.081045,33.065,-850.010577,-849.999556,-849.998612,-850.051213,9
146015,CN1[C]([NH])COS1(=O)=O,-2.5313,68.65,-0.26793,-0.00441,0.26352,0.108748,31.096,-851.165715,-851.156962,-851.156018,-851.200057,9
146016,CN1C=NOCS1(=O)=O,-0.5453,70.04,-0.25213,-0.0035,0.24863,0.107603,31.278,-851.099351,-851.090573,-851.089629,-851.133771,9
146017,CN1[C]([NH])OCS1(=O)=O,-1.0223,69.87,-0.26283,0.01863,0.28146,0.108486,31.328,-851.16348,-851.15467,-851.153725,-851.197731,9
146018,C#CC1=N[SH]=C([NH])N1C,-1.9668,90.07,-0.21627,-0.04762,0.16865,0.09703,29.821,-755.829287,-755.821262,-755.820318,-755.862289,9
146019,C#Cc1nsc(=O)n1C,-3.7018,84.86,-0.23858,-0.05356,0.18502,0.085107,28.619,-775.734794,-775.726978,-775.726034,-775.767627,9
146020,C=C1N(C)C=NS1(=O)=O,-7.3375,77.82,-0.24714,-0.05342,0.19372,0.108735,31.301,-814.027568,-814.019014,-814.018069,-814.061122,9
146021,CN1C=NS(=O)(=O)C1=O,6.6145,68.04,-0.27768,-0.08381,0.19387,0.08508,27.446,-849.984315,-849.976653,-849.975708,-850.017075,9
146022,CN1C(=O)C2CN2C1=S,1.799,86.15,-0.23054,-0.06761,0.16293,0.111383,28.999,-776.950696,-776.942774,-776.94183,-776.983757,9
146023,CN1C(=O)c2csnc21,-0.1359,83.28,-0.22874,-0.05425,0.17449,0.08676,28.12,-775.726676,-775.71873,-775.717786,-775.760139,9
146024,Cn1c(O)cc(Cl)c1N,1.7873,80.4,-0.18396,0.05016,0.23412,0.12159,34.445,-839.553786,-839.543975,-839.543031,-839.589472,9
146025,CN1C(=O)CCNC1=S,2.4831,89.8,-0.21573,-0.04238,0.17335,0.135957,31.565,-778.189848,-778.181238,-778.180294,-778.223843,9
146026,CN1C(=O)C=CS1(=O)=O,0.7469,70.93,-0.28055,-0.08665,0.1939,0.096504,30.45,-833.928863,-833.92027,-833.919326,-833.963054,9
146027,CN1C(=O)CCS1(=O)=O,0.7184,71.96,-0.274,-0.00442,0.26958,0.12041,31.927,-835.14542,-835.136528,-835.135584,-835.179706,9
146028,CN1C(=O)C=NS1(=O)=O,-2.0416,66.89,-0.29405,-0.11083,0.18322,0.08514,29.291,-849.98432,-849.975981,-849.975037,-850.018083,9
146029,CN1C(=O)CNS1(=O)=O,1.2792,67.61,-0.27442,-0.00874,0.26568,0.109291,31.122,-851.188355,-851.179654,-851.17871,-851.222446,9
146030,CN1C(=O)N=CS1(=O)=O,-0.5612,67.12,-0.29505,-0.10619,0.18886,0.084575,29.542,-849.97638,-849.96782,-849.966876,-850.010829,9
146031,CN1C(=O)NCS1(=O)=O,-0.7111,68.53,-0.27223,0.03042,0.30265,0.108148,28.013,-851.197505,-851.18978,-851.188836,-851.230655,9
146032,CN1C(=S)NC2CC21C,5.6399,94.44,-0.20052,0.00613,0.20665,0.15747,34.447,-742.205396,-742.196171,-742.195227,-742.23961,9
146033,CN1C(=S)NCC12CC2,5.4777,95.88,-0.20002,0.00648,0.2065,0.158452,33.451,-742.200353,-742.191441,-742.190496,-742.234483,9
146034,CN1C(=S)NCC1(C)C,-5.9267,97.33,-0.19435,0.01767,0.21202,0.179606,33.838,-743.427665,-743.418748,-743.417804,-743.461624,9
146035,[CH2]c1[nH]c(=S)n(C)c1[CH2],3.5288,106.42,-0.21766,-0.05468,0.16298,0.134014,33.439,-741.032413,-741.023533,-741.022588,-741.066224,9
146036,CC1=CCNC(=S)N1C,4.9524,98.97,-0.20059,-0.01654,0.18405,0.158265,32.249,-742.221599,-742.212898,-742.211954,-742.256978,9
146037,[CH2]c1[nH]c(=S)n(C)c1[NH],1.5216,100.89,-0.22716,-0.06526,0.1619,0.123165,32.027,-757.096146,-757.087461,-757.086517,-757.129947,9
146038,C=C1NC(=S)N(C)C1=O,-1.6201,96.05,-0.23148,-0.07799,0.15349,0.111058,31.065,-776.99886,-776.99027,-776.989326,-777.032682,9
146039,C=C1N=CNC(=S)N1C,-1.3206,96.62,-0.22068,-0.04789,0.17279,0.124126,30.796,-757.086674,-757.07847,-757.077526,-757.12038,9
146040,CN1CS(=O)(=O)C1(C)C,4.5625,82.63,-0.2389,0.04149,0.28039,0.16417,38.019,-800.346899,-800.336663,-800.335719,-800.381675,9
146041,C=CC1N(C)CS1(=O)=O,2.7319,84.45,-0.24193,-0.02869,0.21324,0.142091,34.928,-799.127707,-799.118161,-799.117216,-799.162418,9
146042,C#CC1N(C)CS1(=O)=O,-3.3418,81.04,-0.25443,-0.01592,0.23851,0.117522,34.103,-797.892423,-797.883024,-797.882079,-797.927128,9
146043,CN1CS(=O)(=O)C1C#N,-0.0421,75.1,-0.26875,-0.04272,0.22603,0.107357,32.397,-813.994125,-813.985016,-813.984072,-814.028376,9
146044,CN1CS(=O)(=O)C1C=O,1.7729,74.5,-0.25296,-0.05364,0.19932,0.117499,32.91,-835.069371,-835.059977,-835.059033,-835.104481,9
146045,CN1CS(=O)(=O)C1CO,3.0288,75.27,-0.23799,0.03462,0.27261,0.142632,34.575,-836.265336,-836.256011,-836.255067,-836.299565,9
146046,CN1CS(=O)(=O)C2CC21,-4.1079,77.69,-0.2258,0.04457,0.27037,0.144206,32.736,-799.134902,-799.12652,-799.125576,-799.16779,9
146047,CN1CS(=O)(=O)C[C]1[NH],-3.5897,77.61,-0.24482,0.00849,0.25331,0.131926,33.066,-815.226818,-815.217727,-815.216783,-815.26141,9
146048,CN1CS(=O)(=O)CC1=O,2.2504,73.18,-0.27003,-0.00294,0.26709,0.119948,32.07,-835.134681,-835.125821,-835.124877,-835.168906,9
146049,CN1CS(=O)(=O)CC=N1,2.6344,78.56,-0.2322,-0.01187,0.22033,0.131432,32.706,-815.190388,-815.181586,-815.180642,-815.224236,9
146050,CN1C=NCS(=O)(=O)C1,4.5967,77.95,-0.23698,0.00548,0.24246,0.132238,32.572,-815.217851,-815.208832,-815.207888,-815.252241,9
146051,CC1=NS(=O)(=O)CN1C,-7.3093,78.04,-0.24795,-0.01264,0.23531,0.131599,33.44,-815.242143,-815.232732,-815.231788,-815.277413,9
146052,CN1CS(=O)(=O)NC1=O,2.1177,69.14,-0.272,0.01972,0.29172,0.108776,31.473,-851.196616,-851.18783,-851.186886,-851.230762,9
146053,CN1CS(=O)(=O)O[C]1[NH],-2.5505,70.46,-0.25451,0.02321,0.27772,0.10832,31.325,-851.172479,-851.163722,-851.162778,-851.206777,9
146054,CN1CS(=O)(=O)OC=N1,2.6992,69.53,-0.2302,-0.01186,0.21834,0.10812,30.972,-851.126832,-851.118429,-851.117485,-851.160138,9
146055,CN1C=NOS(=O)(=O)C1,6.4442,70.3,-0.24916,-0.00292,0.24624,0.108047,31.006,-851.11019,-851.101614,-851.10067,-851.144002,9
146056,CN1C(=S)NCC2CN21,-5.0969,92.01,-0.19953,-0.00315,0.19638,0.147224,31.916,-758.210478,-758.201943,-758.200998,-758.244259,9
146057,CN1N2CC2CS1(=O)=O,-3.4622,74.68,-0.23573,0.04502,0.28075,0.131978,32.035,-815.16043,-815.152142,-815.151198,-815.193171,9
146058,CN1NC2CC2NC1=S,-4.9417,91.59,-0.19671,-0.0014,0.19531,0.147734,32.107,-758.213541,-758.204986,-758.204042,-758.247358,9
146059,CN1NC2CC2S1(=O)=O,-3.0506,73.76,-0.26364,0.03832,0.30196,0.132935,31.943,-815.163134,-815.154956,-815.154012,-815.195738,9
146060,Cn1nc2ccsc2n1,-0.5685,86.62,-0.23024,-0.02907,0.20117,0.100658,25.152,-755.86026,-755.853781,-755.852837,-755.891547,9
146061,Cn1ncc2ccsc21,0.7188,88.04,-0.21446,0.00113,0.21559,0.112299,26.34,-739.817154,-739.810371,-739.809427,-739.848744,9
146062,CN1N=CC2CN2C1=S,3.7256,92.71,-0.21384,-0.06181,0.15203,0.123001,29.757,-757.00678,-756.998757,-756.997813,-757.040125,9
146063,CN1NCC2CN2C1=S,4.7235,93.87,-0.19516,-0.02545,0.16971,0.147136,31.674,-758.185014,-758.176575,-758.175631,-758.218605,9
146064,Cn1ncc2cnsc21,-1.7339,83.6,-0.23597,-0.02142,0.21455,0.100768,25.118,-755.866464,-755.859877,-755.858932,-755.897945,9
146065,Cn1ncc2cscc21,-0.1399,90.5,-0.1973,-0.03678,0.16052,0.111735,28.598,-739.809544,-739.801902,-739.800957,-739.842734,9
146066,Cn1ncc2ncsc21,-0.1894,84.47,-0.23317,-0.02058,0.21259,0.100681,25.262,-755.870278,-755.863675,-755.862731,-755.901757,9
146067,Cn1ncc2nscc21,1.3583,85.89,-0.22045,-0.0563,0.16415,0.100138,25.323,-755.858379,-755.851819,-755.850875,-755.889843,9
146068,Cn1ncc2sccc21,-0.2396,88.95,-0.2178,-0.0173,0.2005,0.112414,26.244,-739.820064,-739.813331,-739.812387,-739.851593,9
146069,Cn1ncc2scnc21,0.426,84.95,-0.23405,-0.03517,0.19888,0.101081,27.018,-755.877152,-755.869743,-755.868799,-755.910433,9
146070,Cn1ncc2sncc21,-2.3175,84.35,-0.23019,-0.04031,0.18988,0.100818,25.053,-755.866506,-755.859962,-755.859018,-755.897931,9
146071,CN1N=CCC(Cl)=C1[NH],2.3766,86.2,-0.21596,-0.06038,0.15558,0.111945,29.54,-818.458043,-818.450164,-818.449219,-818.490999,9
146072,Cn1nccc(Cl)c1=O,-1.3212,81.51,-0.23999,-0.07191,0.16808,0.099462,26.639,-838.367096,-838.35992,-838.358976,-838.399483,9
146073,C=Cc1nn(C)sc1=O,2.1946,94.28,-0.21572,-0.06369,0.15203,0.108231,32.02,-776.924524,-776.915428,-776.914484,-776.959253,9
146074,C#Cc1nn(C)sc1=O,3.0807,91.36,-0.22345,-0.06425,0.1592,0.084035,31.422,-775.688514,-775.679584,-775.67864,-775.723097,9
146075,C=Cc1c(Cl)cnn1C,-1.7301,89.8,-0.22385,-0.03535,0.1885,0.122709,31.198,-802.41004,-802.401263,-802.400319,-802.444617,9
146076,C#Cc1c(Cl)cnn1C,2.1422,86.69,-0.23345,-0.03009,0.20336,0.098346,28.573,-801.179967,-801.172147,-801.171203,-801.212999,9
146077,Cn1ncc(Cl)c1C#N,-1.6608,80.64,-0.26116,-0.05347,0.20769,0.088085,26.407,-817.281429,-817.273989,-817.273045,-817.314289,9
146078,Cn1ncc(Cl)c1CN,3.2756,83.49,-0.23026,0.00606,0.23632,0.13484,32.747,-819.658198,-819.648709,-819.647765,-819.694288,9
146079,Cn1ncc(Cl)c1CO,-1.1984,79.89,-0.23778,-0.00278,0.235,0.1229,31.691,-839.541617,-839.532673,-839.531729,-839.576064,9
146080,CN1N=CC(Cl)C=C1[NH],1.2921,87.16,-0.21857,-0.06179,0.15678,0.111694,29.779,-818.460626,-818.452637,-818.451693,-818.49371,9
146081,Cn1ncc(Cl)cc1=O,0.3716,82.16,-0.24513,-0.07333,0.1718,0.099241,26.824,-838.368944,-838.361713,-838.360768,-838.401415,9
146082,CC1=NN(C)C(=S)NC1,5.0584,97.84,-0.2041,-0.03216,0.17194,0.145947,33.755,-758.260126,-758.250766,-758.249822,-758.294942,9
146083,CN1N=CC=CNC1=S,3.0799,98.55,-0.21085,-0.08305,0.1278,0.123383,29.06,-757.034484,-757.026843,-757.025899,-757.067284,9
146084,C=C1C=NN(C)C(=S)N1,2.9127,100.55,-0.21969,-0.0576,0.16209,0.123222,31.389,-757.060695,-757.052242,-757.051298,-757.094339,9
146085,CN1N=CCCNC1=S,-4.9801,97.63,-0.20295,-0.03304,0.16991,0.147339,32.419,-758.236692,-758.227949,-758.227005,-758.27081,9
146086,CN1NCC=CNC1=S,-4.5431,97.18,-0.19646,-0.0187,0.17776,0.147798,32.733,-758.22489,-758.216131,-758.215187,-758.258832,9
146087,C=C1CNN(C)C(=S)N1,-3.3416,100.85,-0.20035,-0.01792,0.18243,0.147114,33.433,-758.232272,-758.223295,-758.222351,-758.266505,9
146088,CN1NCCCNC1=S,-5.1034,96.64,-0.19144,-0.00704,0.1844,0.17162,34.23,-759.425721,-759.416634,-759.41569,-759.459962,9
146089,C[C]1CS(=O)(=O)N(C)[N]1,3.4838,78.77,-0.24178,-0.02156,0.22022,0.130406,34.063,-815.210894,-815.201603,-815.200658,-815.24506,9
146090,[CH2]C1=C[N]N(C)S1(=O)=O,-1.2043,80.62,-0.24187,-0.0798,0.16207,0.107522,31.856,-813.991277,-813.982542,-813.981598,-814.024966,9
146091,CN1N=CCCS1(=O)=O,3.1547,77.36,-0.24067,-0.01585,0.22482,0.132066,32.616,-815.201158,-815.192422,-815.191478,-815.234656,9
146092,CN1NCC=CS1(=O)=O,-4.6714,76.14,-0.24068,-0.03057,0.21011,0.132565,32.853,-815.177108,-815.168478,-815.167534,-815.210338,9
146093,C=C1CNN(C)S1(=O)=O,-0.96,78.85,-0.24498,-0.03308,0.2119,0.131901,33.325,-815.173569,-815.164627,-815.163683,-815.207385,9
146094,CN1NCCCS1(=O)=O,-4.0332,77.44,-0.23934,0.06185,0.30119,0.156726,34.22,-816.393267,-816.384401,-816.383457,-816.426573,9
146095,C=CC1=NN(C)C([NH])=[SH]1,-1.399,97.58,-0.20428,-0.04849,0.15579,0.120567,32.943,-757.047041,-757.037672,-757.036728,-757.082837,9
146096,C=Cc1nn(C)c(=O)s1,2.238,90.75,-0.22719,-0.05636,0.17083,0.1089,31.621,-776.954564,-776.945551,-776.944606,-776.989465,9
146097,CN1N=CC(=O)S1(=O)=O,2.535,72.48,-0.26563,-0.11596,0.14967,0.083349,30.478,-849.932164,-849.923385,-849.922441,-849.966257,9
146098,CN1[N][CH]C(O)S1(=O)=O,-0.039,70.05,-0.25825,-0.0434,0.21485,0.106968,32.521,-851.121079,-851.112089,-851.111145,-851.154995,9
146099,CN1N=CCOS1(=O)=O,-2.5686,69.9,-0.24749,-0.02529,0.2222,0.108375,30.734,-851.126075,-851.117653,-851.116709,-851.159699,9
146100,CN1NCC(O)S1(=O)=O,4.0743,70.64,-0.24494,0.03608,0.28102,0.131287,34.269,-852.30417,-852.295062,-852.294118,-852.337897,9
146101,CN1NCCOS1(=O)=O,5.4624,69.91,-0.25134,0.05043,0.30177,0.133036,32.415,-852.315674,-852.30732,-852.306375,-852.348383,9
146102,CN1N=COCS1(=O)=O,-1.78,69.85,-0.23967,-0.00646,0.23321,0.108008,31.17,-851.116845,-851.108099,-851.107155,-851.151078,9
146103,CN1NC(=O)CS1(=O)=O,0.3441,69.54,-0.24987,-0.0158,0.23407,0.107766,32.065,-851.146244,-851.137615,-851.136671,-851.179781,9
146104,C#CC1=NN(C)C([NH])=[SH]1,-0.9253,95.15,-0.21323,-0.0482,0.16503,0.096551,30.177,-755.812251,-755.804103,-755.803159,-755.845456,9
146105,C#Cc1nn(C)c(=O)s1,-1.476,88.44,-0.23739,-0.05588,0.18151,0.084927,30.836,-775.719252,-775.710584,-775.70964,-775.753253,9
146106,CN1NC(=S)NC2CC21,5.1918,90.93,-0.20285,-0.00496,0.19789,0.147509,32.356,-758.209794,-758.201491,-758.200547,-758.243057,9
146107,CN1N=CS(=O)(=O)C1=O,-3.6417,69.77,-0.27187,-0.09421,0.17766,0.084019,30.093,-849.94162,-849.932986,-849.932042,-849.975611,9
146108,Cn1nnc2ccsc21,0.9621,83.9,-0.23153,-0.01619,0.21534,0.10006,25.499,-755.851219,-755.844571,-755.843627,-755.882721,9
146109,Cn1nnc2cscc21,0.2726,86.59,-0.21836,-0.05319,0.16517,0.099809,27.618,-755.844649,-755.837326,-755.836382,-755.876907,9
146110,Cn1nnc2sccc21,-0.5061,84.78,-0.23729,-0.03308,0.20421,0.100161,25.376,-755.853312,-755.846719,-755.845775,-755.884744,9
146111,CN1NS(=O)(=O)C2CC21,-4.6006,75.06,-0.22445,0.04177,0.26622,0.132354,32.111,-815.156154,-815.14788,-815.146935,-815.189057,9
146112,CN1NS(=O)(=O)CC1=O,-1.682,69.08,-0.2685,-0.01463,0.25387,0.108543,31.366,-851.156272,-851.147689,-851.146745,-851.189963,9
146113,CN1OC2CC2NC1=S,-4.6003,89.8,-0.20353,-0.01327,0.19026,0.13414,31.69,-778.070327,-778.061905,-778.060961,-778.103825,9
146114,CN1OC2CC2S1(=O)=O,2.7778,71.16,-0.26991,0.01793,0.28784,0.119091,31.515,-835.016437,-835.008325,-835.00738,-835.048947,9
146115,CN1OCC2CN2C1=S,4.1375,89.01,-0.20371,-0.01871,0.185,0.134054,31.043,-778.052933,-778.044523,-778.043579,-778.086599,9
146116,CN1OCC=CNC1=S,4.2261,94.52,-0.20802,-0.03445,0.17357,0.134692,31.946,-778.088384,-778.079806,-778.078862,-778.122075,9
146117,C=C1CON(C)C(=S)N1,-3.3729,97.08,-0.2104,-0.02841,0.18199,0.133645,32.925,-778.094395,-778.085411,-778.084467,-778.128799,9
146118,CN1OCCCNC1=S,-5.3909,92.55,-0.19962,-0.00585,0.19377,0.158366,33.667,-779.289473,-779.280438,-779.279494,-779.323655,9
146119,CN1OCC=CS1(=O)=O,4.8443,73.45,-0.26322,-0.03676,0.22646,0.119232,32.09,-835.029615,-835.021208,-835.020264,-835.062481,9
146120,C=C1CON(C)S1(=O)=O,0.0804,74.56,-0.27,-0.0429,0.2271,0.118253,32.919,-835.026248,-835.017398,-835.016454,-835.060024,9
146121,CN1OCCCS1(=O)=O,4.1462,74.69,-0.25849,0.05026,0.30875,0.143256,33.603,-836.245794,-836.237032,-836.236088,-836.279027,9
146122,CN1OCC(N)S1(=O)=O,-1.6433,73.04,-0.24111,0.02676,0.26787,0.130808,34.719,-852.287054,-852.277647,-852.276703,-852.321419,9
146123,CN1OCCNS1(=O)=O,-3.5748,71.91,-0.25162,0.04666,0.29828,0.132257,32.786,-852.29734,-852.288827,-852.287883,-852.330255,9
146124,CN1C=NS(=O)(=O)CO1,-7.1936,72.15,-0.24848,-0.02299,0.22549,0.108228,30.991,-851.100839,-851.092288,-851.091344,-851.13467,9
146125,CN1OS(=O)(=O)C[C]1[NH],-2.9524,70.13,-0.25885,-0.02128,0.23757,0.107344,31.729,-851.113968,-851.105379,-851.104434,-851.147617,9
146126,CN1C=NCS(=O)(=O)O1,3.9547,71.47,-0.24941,-0.01221,0.2372,0.107741,31.239,-851.107071,-851.098484,-851.09754,-851.140703,9
146127,CN1SC=C2CCN=C21,-0.584,93.68,-0.18117,-0.01782,0.16335,0.134327,28.875,-740.993447,-740.985688,-740.984744,-741.026462,9
146128,Cn1scc2cnnc1-2,-5.1511,87.17,-0.21251,-0.07118,0.14133,0.099268,25.877,-755.82505,-755.818214,-755.81727,-755.856831,9
146129,CN1[SH]=CC2=C1[N]NC2,0.3961,91.09,-0.16614,-0.02247,0.14367,0.122817,30.439,-757.006588,-756.99833,-756.997386,-757.039969,9
146130,CN1[SH]=CC2CON=C21,2.6305,86.5,-0.17489,-0.03599,0.1389,0.108993,25.996,-776.865473,-776.858576,-776.857632,-776.897433,9
146131,Cn1scc2ncnc1-2,-4.4433,86.64,-0.22694,-0.05933,0.16761,0.100427,27.286,-755.862732,-755.855224,-755.85428,-755.895764,9
146132,C#CC1=[SH]N(C)C([NH])=C1,-0.5765,97.93,-0.19827,-0.0517,0.14657,0.107902,31.181,-739.752396,-739.743888,-739.742944,-739.786269,9
146133,CN1[SH]=C(C#N)C=C1[NH],-3.6722,90.66,-0.21696,-0.0755,0.14146,0.097668,31.037,-755.852981,-755.84397,-755.843026,-755.888606,9
146134,CN1[SH]=CC=C1[N]C=N,4.6282,100.59,-0.20064,-0.04691,0.15373,0.120998,32.05,-757.043992,-757.034773,-757.033829,-757.079415,9
146135,CN1[SH]=CC=C1[N]C=O,-6.7339,92.76,-0.22102,-0.05791,0.16311,0.108671,31.041,-776.943339,-776.934327,-776.933382,-776.978463,9
146136,[CH2][N][N]C1=CC=[SH]N1C,2.4212,102.84,-0.18807,-0.03432,0.15375,0.120063,32.342,-757.015144,-757.005908,-757.004964,-757.050685,9
146137,C#CC1=[SH]N(C)C(=O)[CH]1,2.1789,92.29,-0.22201,-0.06274,0.15927,0.09635,31.893,-759.661955,-759.653071,-759.652126,-759.696046,9
146138,C=CC1=C([NH])N(C)[SH]=C1,-1.9994,99.31,-0.19143,-0.04091,0.15052,0.132053,33.791,-740.985594,-740.975963,-740.975018,-741.02211,9
146139,C#CC1=C([NH])N(C)[SH]=C1,2.5515,96.1,-0.19703,-0.03913,0.1579,0.107936,33.15,-739.751939,-739.742546,-739.741602,-739.788549,9
146140,C=CC1=[SH]N(C)C([NH])=C1,0.6585,100.17,-0.19196,-0.05197,0.13999,0.131759,31.943,-740.983763,-740.974869,-740.973925,-741.018947,9
146141,C=C[C]1C=[SH]N(C)C1=O,-0.8218,94.56,-0.21166,-0.05096,0.1607,0.120371,32.566,-760.895713,-760.886536,-760.885592,-760.930536,9
146142,C#C[C]1C=[SH]N(C)C1=O,-1.5717,91.31,-0.21847,-0.04978,0.16869,0.096343,31.925,-759.662142,-759.653248,-759.652304,-759.696246,9
146143,C=CC1=[SH]N(C)C(=O)[CH]1,-2.2624,95.19,-0.21579,-0.06238,0.15341,0.120195,32.677,-760.894051,-760.884776,-760.883832,-760.929473,9
146144,CN1[SH]=CC(C#N)=C1[NH],-6.5203,89.16,-0.21772,-0.06239,0.15533,0.097721,30.939,-755.856235,-755.847224,-755.84628,-755.893107,9
146145,CN1[SH]=CC(CN)=C1[NH],-2.0807,92.3,-0.19474,-0.02131,0.17343,0.145209,34.863,-758.237248,-758.227462,-758.226518,-758.273009,9
146146,C=CC1=[SH]N(C)C([NH])=N1,1.3242,95.5,-0.20463,-0.06816,0.13647,0.12015,30.84,-757.043951,-757.035296,-757.034352,-757.078618,9
146147,CN1[SH]=C[C](CN)C1=O,0.0523,87.58,-0.21243,-0.02668,0.18575,0.133011,33.979,-778.143172,-778.13356,-778.132616,-778.178411,9
146148,C=Cc1nc(=O)n(C)s1,1.6177,91.3,-0.22858,-0.07501,0.15357,0.10884,31.436,-776.956455,-776.947506,-776.946562,-776.990959,9
146149,CN1[SH]=CC(C=O)=C1[NH],5.112,89.43,-0.20988,-0.06335,0.14653,0.108176,31.649,-776.926954,-776.917707,-776.916763,-776.965195,9
146150,CN1[SH]=CC(CO)=C1[NH],2.9376,88.83,-0.19719,-0.02544,0.17175,0.132236,34.336,-778.112414,-778.102685,-778.101741,-778.14798,9
146151,CN1[SH]=C(CN)C=C1[NH],3.0327,94.23,-0.18441,-0.01243,0.17198,0.145047,35.059,-758.23803,-758.228245,-758.2273,-758.273473,9
146152,Cn1sc(CN)cc1=O,4.5699,88.55,-0.20634,-0.02289,0.18345,0.133217,33.884,-778.148423,-778.138946,-778.138002,-778.183302,9
146153,CN1[SH]=C(C=O)C=C1[NH],-2.4398,89.63,-0.20825,-0.08603,0.12222,0.108262,31.83,-776.927198,-776.917919,-776.916974,-776.962942,9
146154,CN1[SH]=C(CO)C=C1[NH],0.7381,89.47,-0.19361,-0.02268,0.17093,0.132353,34.217,-778.115483,-778.105823,-778.104879,-778.151014,9
146155,C#CC1=[SH]N(C)C([NH])=N1,-0.3788,93.39,-0.21056,-0.06941,0.14115,0.096082,30.034,-755.805755,-755.797362,-755.796418,-755.840255,9
146156,C#Cc1nc(=O)n(C)s1,1.9246,87.84,-0.23534,-0.07962,0.15572,0.084694,30.719,-775.717699,-775.708994,-775.708049,-775.751736,9
146157,[CH2]C=C1N=C([NH])SN1C,3.2075,96.54,-0.2053,-0.05924,0.14606,0.120426,31.039,-757.046747,-757.038159,-757.037214,-757.080929,9
146158,C#CC1N=C([NH])SN1C,3.8866,93.43,-0.21206,-0.05931,0.15275,0.096251,30.314,-755.809717,-755.801354,-755.80041,-755.843355,9
146159,C=Cc1cc(=O)sn1C,5.3118,95.22,-0.21036,-0.05733,0.15303,0.120109,33.067,-760.886933,-760.877558,-760.876614,-760.922311,9
146160,C#Cc1cc(=O)sn1C,-5.3671,92.79,-0.21605,-0.05889,0.15716,0.095898,30.393,-759.655843,-759.647508,-759.646564,-759.689332,9
146161,Cn1sc(=O)cc1CN,6.335,88.93,-0.21028,-0.02567,0.18461,0.132814,34.475,-778.136018,-778.126273,-778.125329,-778.171441,9
146162,C=Cc1nc(=O)sn1C,-4.9315,91.06,-0.22823,-0.0694,0.15883,0.108723,29.855,-776.956046,-776.94773,-776.946785,-776.989778,9
146163,C#Cc1nc(=O)sn1C,-5.5202,88.07,-0.23721,-0.07078,0.16643,0.084835,31.016,-775.719896,-775.711135,-775.710191,-775.753921,9
146164,CN1SN=C2CCN=C21,-0.4271,89.96,-0.19373,-0.03929,0.15444,0.122414,30.027,-757.044382,-757.035833,-757.034889,-757.079607,9
146165,C=CC1=C([NH])N(C)[SH]=N1,2.684,96.11,-0.20038,-0.06038,0.14,0.120444,32.727,-757.038254,-757.028932,-757.027988,-757.073551,9
146166,C#CC1=C([NH])N(C)[SH]=N1,3.022,92.99,-0.20679,-0.0629,0.14389,0.096157,32.068,-755.799808,-755.790668,-755.789724,-755.834964,9
146167,C=Cc1nsn(C)c1=O,-1.4853,91.57,-0.22044,-0.0712,0.14924,0.108745,31.493,-776.946259,-776.93735,-776.936406,-776.980572,9
146168,C#Cc1nsn(C)c1=O,-2.0662,88.42,-0.22844,-0.07394,0.1545,0.084529,30.836,-775.708128,-775.699437,-775.698493,-775.742054,9
146169,CNC1C2NC(=S)NC12,-5.7686,90.21,-0.19738,0.00673,0.20411,0.14749,32.767,-758.239254,-758.230526,-758.229582,-758.273351,9
146170,CN(C(=S)NN)C1CC1,-4.553,94.71,-0.19952,0.00583,0.20535,0.168797,37.463,-759.402516,-759.391994,-759.391049,-759.438842,9
146171,CN(C(=S)NO)C1CC1,-4.8219,93.15,-0.22109,-0.01732,0.20377,0.155079,36.728,-779.246818,-779.236681,-779.235736,-779.282775,9
146172,CN(C(N)=S)C1CC1N,-2.6923,93.39,-0.19245,0.00394,0.19639,0.168849,38.084,-759.425798,-759.415503,-759.414559,-759.461388,9
146173,CNC1CC1NC(N)=S,1.6546,94.67,-0.20321,-0.00501,0.1982,0.168613,37.857,-759.428307,-759.41797,-759.417025,-759.4647,9
146174,CN(C(N)=S)C1CC1O,-6.9596,91.09,-0.19026,0.00386,0.19412,0.156628,36.637,-779.309501,-779.299587,-779.298643,-779.344787,9
146175,CN(C1CC1)S(C)(=O)=O,2.1273,82.07,-0.25726,0.06706,0.32432,0.164619,37.683,-800.34156,-800.331257,-800.330313,-800.377187,9
146176,CNC1CC1S(C)(=O)=O,0.3921,83.45,-0.22571,0.05186,0.27757,0.164878,37.784,-800.334403,-800.32411,-800.323165,-800.369906,9
146177,CN(C1CC1)S(N)(=O)=O,-4.4607,77.52,-0.25316,0.05559,0.30875,0.154251,36.976,-816.393032,-816.383121,-816.382176,-816.428063,9
146178,CNC1CC1S(N)(=O)=O,4.3754,78.48,-0.24889,0.06035,0.30924,0.154739,36.78,-816.391983,-816.382174,-816.381229,-816.426568,9
146179,CNC1CC1S(=O)(=O)O,1.7741,75.06,-0.23316,0.04577,0.27893,0.141738,36.155,-836.276968,-836.267029,-836.266084,-836.312266,9
146180,CNC1Cc2cscc21,0.8465,93.95,-0.22046,-0.01102,0.20944,0.146126,32.092,-724.910612,-724.902254,-724.901309,-724.944074,9
146181,CNC1Cc2csnc21,-1.1089,90.56,-0.22716,-0.03155,0.19561,0.134248,30.906,-740.961263,-740.953045,-740.952101,-740.994741,9
146182,CNC1Cc2nscc21,-3.1356,90.39,-0.23204,-0.03116,0.20088,0.134163,30.923,-740.961372,-740.953152,-740.952208,-740.99489,9
146183,CNC1Cc2nsnc21,-2.9194,86.19,-0.23697,-0.05642,0.18055,0.122435,29.949,-757.011242,-757.003159,-757.002215,-757.044661,9
146184,CN(C(N)=S)C1CCC1,0.9659,97.49,-0.19579,0.00072,0.19651,0.181415,36.627,-743.382667,-743.372836,-743.371892,-743.418055,9
146185,CNc1ccccc1Cl,-0.2404,93.3,-0.19256,-0.00074,0.19182,0.134966,30.337,-786.38974,-786.381744,-786.3808,-786.422687,9
146186,CNc1cccc(Cl)c1,-3.6286,94.13,-0.1973,-0.0014,0.1959,0.13478,30.406,-786.400158,-786.392112,-786.391168,-786.43328,9
146187,C=Cc1ccc(NC)s1,-3.0818,109.7,-0.16932,-0.01497,0.15435,0.143244,33.617,-724.950079,-724.940744,-724.9398,-724.985101,9
146188,CNc1cc(C)c(C)s1,1.024,101.29,-0.17748,0.01718,0.19466,0.16667,37.855,-726.16257,-726.151962,-726.151017,-726.198872,9
146189,C=Cc1csc(NC)c1,-1.9924,103.37,-0.1794,-0.01071,0.16869,0.143472,33.649,-724.950097,-724.940884,-724.93994,-724.984787,9
146190,CNc1ccc(Cl)cc1,-4.1589,95.32,-0.19192,-0.00287,0.18905,0.134715,30.42,-786.399209,-786.391094,-786.39015,-786.432437,9
146191,CNc1ccc(Cl)cn1,-3.0697,91.41,-0.20322,-0.02094,0.18228,0.123242,29.275,-802.455791,-802.4478,-802.446856,-802.489068,9
146192,C=CC1=CC([N]C)=[SH]N1,2.6104,103.57,-0.20061,-0.05068,0.14993,0.131694,34.077,-740.985834,-740.976378,-740.975434,-741.020923,9
146193,CNc1ccc(CN)s1,1.226,97.62,-0.18342,0.00723,0.19065,0.156956,36.085,-742.196952,-742.186927,-742.185982,-742.233008,9
146194,CNc1cc(C)c(N)s1,-0.3282,97.54,-0.16785,0.02184,0.18969,0.155632,37.716,-742.205082,-742.194644,-742.1937,-742.240726,9
146195,CNc1ccc(CO)s1,-2.5839,93.99,-0.18455,0.00522,0.18977,0.144341,35.254,-762.079299,-762.069519,-762.068575,-762.114918,9
146197,C=Cc1cc(NC)ns1,-0.8647,98.86,-0.19775,-0.04489,0.15286,0.132314,32.041,-741.011056,-741.002225,-741.001281,-741.045467,9
146198,CNc1cc(Cl)c(C)[nH]1,2.8847,89.86,-0.17645,0.04179,0.21824,0.145466,35.067,-803.625457,-803.615675,-803.614731,-803.660762,9
146199,C[N]C1=CC(Cl)C=CO1,0.2345,89.43,-0.21657,-0.05483,0.16174,0.110182,30.105,-822.298407,-822.290065,-822.289121,-822.332274,9
146200,CNc1cc(Cl)c(C)o1,-3.1083,86.92,-0.1752,0.03509,0.21029,0.131785,32.715,-823.499269,-823.489883,-823.488939,-823.534365,9
146201,CNc1cc(Cl)c(C)s1,3.2709,102.7,-0.18147,0.00939,0.19086,0.128564,34.588,-1146.476515,-1146.466552,-1146.465608,-1146.512644,9
146202,CNc1cc(Cl)cn1C,4.8299,89.42,-0.16649,0.05484,0.22133,0.144363,33.647,-803.61252,-803.60291,-803.601966,-803.647975,9
146203,CNc1cc(Cl)cn1N,-3.7944,86.67,-0.16595,0.04744,0.21339,0.133476,33.152,-819.635887,-819.626692,-819.625748,-819.670406,9
146204,CNc1cc(Cl)cn1O,3.7918,82.38,-0.18334,0.03142,0.21476,0.121281,33.614,-839.490855,-839.481515,-839.480571,-839.525638,9
146205,CNc1cc(Cl)cnn1,-1.3295,86.81,-0.22566,-0.04636,0.1793,0.110747,28.558,-818.471337,-818.463457,-818.462513,-818.504503,9
146206,CNc1cc(Cl)c(N)[nH]1,-2.1644,85.32,-0.17468,0.04796,0.22264,0.134585,34.702,-819.670237,-819.660552,-819.659608,-819.705483,9
146207,C[N]C1=C[C](Cl)C=NO1,1.2363,85.64,-0.24008,-0.08416,0.15592,0.097605,29.473,-838.303484,-838.295173,-838.294229,-838.337436,9
146208,CNc1cc(Cl)c(N)o1,-2.1943,82.16,-0.14728,0.05944,0.20672,0.119361,30.07,-839.539441,-839.530852,-839.529908,-839.573667,9
146209,CNc1cc(Cl)c(N)s1,2.0474,98.61,-0.17716,0.01008,0.18724,0.118572,35.619,-1162.519342,-1162.509323,-1162.508379,-1162.555248,9
146210,CNc1cc(Cl)c(O)[nH]1,5.8117,81.94,-0.1526,0.04306,0.19566,0.119427,29.878,-839.535468,-839.52695,-839.526006,-839.569664,9
146211,CNc1ccc(NC)s1,0.3418,99.3,-0.1405,0.02517,0.16567,0.153894,32.37,-742.189774,-742.180752,-742.179808,-742.22428,9
146212,CNc1cc(CN)cs1,0.1308,96.17,-0.1828,0.01339,0.19619,0.157163,36.054,-742.199045,-742.189243,-742.188298,-742.234347,9
146213,CN=c1cc(CN)[nH]s1,2.9563,96.45,-0.20205,-0.02006,0.18199,0.144299,35.455,-758.23488,-758.224958,-758.224013,-758.270554,9
146214,CNc1cc(CN)sn1,-0.8712,92.05,-0.1969,-0.00528,0.19162,0.145753,34.82,-758.263188,-758.253556,-758.252612,-758.29825,9
146215,CNc1ccc(OC)s1,-1.3318,93.66,-0.1768,0.01489,0.19169,0.143405,35.223,-762.065785,-762.055775,-762.054831,-762.102384,9
146216,CNc1cc(C=O)cs1,-5.0783,92.99,-0.19264,-0.04597,0.14667,0.119613,31.517,-760.897799,-760.88892,-760.887976,-760.932114,9
146217,CNc1cc(CO)cs1,2.9393,92.22,-0.1915,0.00201,0.19351,0.144207,35.522,-762.077014,-762.067165,-762.06622,-762.112669,9
146218,C[N]C1=[SH]NC(C=O)=C1,-0.0334,94.1,-0.20568,-0.08385,0.12183,0.107218,30.754,-776.933491,-776.924763,-776.923819,-776.96772,9
146219,CN=c1cc(CO)[nH]s1,0.9508,92.52,-0.21071,-0.02883,0.18188,0.131765,34.545,-778.114342,-778.104614,-778.10367,-778.149909,9
146220,CNc1cc(C=O)sn1,2.6155,88.31,-0.21408,-0.07606,0.13802,0.108708,30.009,-776.957829,-776.949256,-776.948312,-776.991929,9
146221,CNc1cc(CO)sn1,0.8439,87.46,-0.20471,-0.01802,0.18669,0.133162,33.877,-778.139634,-778.130126,-778.129181,-778.175063,9
146222,C#Cc1csc(NC)c1,2.3792,100.45,-0.18319,-0.00785,0.17534,0.11919,33.103,-723.718532,-723.709498,-723.708554,-723.752704,9
146223,C#Cc1ccc(NC)s1,3.3177,105.62,-0.17949,-0.01439,0.1651,0.119434,32.979,-723.721727,-723.712655,-723.711711,-723.75597,9
146224,CNc1cc(C#N)cs1,-6.2882,93.41,-0.20191,-0.02953,0.17238,0.109143,30.764,-739.825577,-739.816984,-739.81604,-739.859488,9
146225,CNc1ccc(C#N)s1,-7.4851,97.65,-0.20386,-0.03553,0.16833,0.109555,30.479,-739.828025,-739.819442,-739.818498,-739.861981,9
146226,CNC1(C)CCS1(=O)=O,3.3521,83.07,-0.22302,0.04724,0.27026,0.165625,37.718,-800.355569,-800.345413,-800.344469,-800.390698,9
146227,CNC1C=CCS1(=O)=O,1.6572,81.52,-0.23344,-0.01389,0.21955,0.143473,34.075,-799.156584,-799.147383,-799.146439,-799.191031,9
146228,CNC1C(C)CS1(=O)=O,3.7244,82.86,-0.2338,0.04568,0.27948,0.16597,36.983,-800.351481,-800.341443,-800.340499,-800.386614,9
146229,CNC1CC=CS1(=O)=O,0.5496,80.63,-0.23513,-0.02419,0.21094,0.143711,33.978,-799.153942,-799.144856,-799.143912,-799.188237,9
146230,CNC1CC(C)S1(=O)=O,1.5868,83.85,-0.23481,0.04986,0.28467,0.165911,36.997,-800.354935,-800.344747,-800.343803,-800.390522,9
146231,CNC1CCCS1(=O)=O,-0.9384,81.96,-0.23509,0.05869,0.29378,0.167747,35.447,-800.367316,-800.357874,-800.35693,-800.402032,9
146232,CNc1cc(C)sc1C,0.4287,99.55,-0.18983,0.003,0.19283,0.166985,37.367,-726.160533,-726.150084,-726.149139,-726.196526,9
146233,CNc1c(C)csc1C,2.0262,99.53,-0.17034,0.01414,0.18448,0.166099,34.354,-726.155899,-726.146625,-726.145681,-726.189989,9
146234,CNc1cc(C)sc1N,0.6487,96.49,-0.17939,0.0125,0.19189,0.156233,36.902,-742.206141,-742.196012,-742.195068,-742.241621,9
146235,CNc1c(C)csc1N,0.1852,95.66,-0.19094,0.00354,0.19448,0.156784,36.679,-742.206237,-742.196289,-742.195345,-742.241048,9
146236,CNc1cc(C)sc1O,0.3566,92.53,-0.17816,0.00739,0.18555,0.143328,36.57,-762.080616,-762.070441,-762.069497,-762.116024,9
146237,CNc1c(C)csc1O,0.711,91.31,-0.19176,0.00505,0.19681,0.143577,36.218,-762.080937,-762.070931,-762.069987,-762.115989,9
146238,CN=c1cc(C)sn1C,-2.6717,99.66,-0.18039,-0.01877,0.16162,0.153842,34.629,-742.190417,-742.180365,-742.179421,-742.226965,9
146239,CN=C1C(C)C=[SH]N1C,0.5384,98.28,-0.17883,-0.01477,0.16406,0.154335,34.404,-742.183444,-742.173744,-742.1728,-742.218815,9
146240,C[N]C1=C[C](C)SN1N,-1.4797,96.72,-0.1905,-0.02396,0.16654,0.143432,36.01,-758.213031,-758.202795,-758.201851,-758.24889,9
146241,C[N]C1=C(C)[CH]SN1N,-0.9139,95.06,-0.18777,-0.02111,0.16666,0.14372,35.872,-758.206229,-758.196194,-758.19525,-758.2414220000001,9
146242,CN=c1cc(C)sn1O,-1.8206,93.71,-0.20064,-0.0356,0.16504,0.130068,35.049,-778.069231,-778.059396,-778.058452,-778.104575,9
146243,CN=c1c(C)csn1O,-1.6002,91.91,-0.1982,-0.03476,0.16344,0.130354,34.785,-778.063344,-778.053744,-778.0528,-778.098045,9
146244,CNc1c(Cl)ccn1C,3.4949,88.12,-0.16257,0.05525,0.21782,0.144559,31.508,-803.607716,-803.599021,-803.598077,-803.641563,9
146245,CNc1c(Cl)ccn1N,3.2755,85.01,-0.18216,0.03595,0.21811,0.134908,33.879,-819.63187,-819.622554,-819.62161,-819.666326,9
146246,CNc1c(Cl)ccn1O,-2.8998,81.3,-0.17966,0.02882,0.20848,0.121516,33.397,-839.486761,-839.477395,-839.476451,-839.522031,9
146247,CNc1c(Cl)c[nH]c1C,3.8131,88.27,-0.18806,0.03645,0.22451,0.145609,34.967,-803.61843,-803.608694,-803.60775,-803.653558,9
146248,CNc1c(Cl)c[nH]c1N,3.4327,84.01,-0.187,0.04125,0.22825,0.134892,34.558,-819.663452,-819.653955,-819.653011,-819.698106,9
146249,CNc1c(Cl)c[nH]c1O,-3.9574,80.58,-0.15228,0.0454,0.19768,0.11928,28.132,-839.530816,-839.523061,-839.522117,-839.563728,9
146250,C[N]C1=C(Cl)[CH]NN1C,-1.9462,88.22,-0.19095,-0.01816,0.17279,0.133426,33.23,-819.623818,-819.614418,-819.613473,-819.658659,9
146251,CNc1c(Cl)cnn1C,1.1262,83.93,-0.20558,0.0236,0.22918,0.134405,33.029,-819.656496,-819.647057,-819.646113,-819.691891,9
146252,CNc1c(Cl)coc1C,-1.9514,84.19,-0.20178,0.014,0.21578,0.133317,33.34,-823.487485,-823.478132,-823.477188,-823.522288,9
146253,CNc1c(Cl)coc1N,1.4141,80.04,-0.19061,0.02532,0.21593,0.122541,33.028,-839.536378,-839.527252,-839.526308,-839.570834,9
146254,C[N]C1=C(Cl)[CH]ON1C,0.6966,83.3,-0.20777,-0.02639,0.18138,0.12038,32.508,-839.480696,-839.471392,-839.470447,-839.515537,9
146255,CNc1c(Cl)csc1C,1.4103,99.63,-0.2071,-0.0111,0.196,0.130048,35.187,-1146.472056,-1146.462161,-1146.461217,-1146.507816,9
146256,CNc1c(Cl)csc1N,-2.1402,96.53,-0.20216,-0.01342,0.18874,0.119533,34.68,-1162.517823,-1162.508193,-1162.507249,-1162.553003,9
146257,CN=C1C(Cl)C=[SH]N1C,-1.5419,99.38,-0.19261,-0.03473,0.15788,0.117282,34.328,-1162.491995,-1162.48197,-1162.481025,-1162.528299,9
146258,CNc1cc(N)c(C)s1,0.8105,97.75,-0.16631,0.02396,0.19027,0.156023,37.573,-742.209229,-742.198943,-742.197998,-742.244509,9
146259,CNc1cc(N)c(N)s1,-0.8706,94.42,-0.16626,0.02156,0.18782,0.145662,36.965,-758.255677,-758.24581,-758.244866,-758.290195,9
146260,CNc1cc(N)c(O)s1,-1.5627,89.07,-0.13936,0.00819,0.14755,0.129767,33.095,-778.120954,-778.111597,-778.110653,-778.155735,9
146261,CNc1cc(NC)sn1,-1.3621,93.07,-0.17939,0.02004,0.19943,0.14349,32.615,-758.26285,-758.253724,-758.25278,-758.297293,9
146262,CN=C1CCNC(=S)N1,-4.13,100.57,-0.20848,-0.02747,0.18101,0.147868,32.784,-758.290003,-758.281016,-758.280072,-758.324639,9
146263,C[N]C1=CCNC=C1Cl,3.6918,91.98,-0.19436,-0.01395,0.18041,0.123336,31.282,-802.420141,-802.411669,-802.410725,-802.453806,9
146264,C#CC1=CC([N]C)=[SH]N1,-2.656,101.5,-0.19533,-0.04469,0.15064,0.106763,32.224,-739.751833,-739.742839,-739.741895,-739.786295,9
146265,C[N]C1=[SH]NC(C#N)=C1,1.5855,93.96,-0.21495,-0.06779,0.14716,0.096394,30.174,-755.852574,-755.843916,-755.842972,-755.886944,9
146266,CNC1=C(C)N[SH]=C1[NH],0.5483,95.24,-0.18403,-0.01461,0.16942,0.144561,35.596,-758.238763,-758.229096,-758.228152,-758.273457,9
146267,CNc1c(C)[nH]sc1=O,0.2765,89.96,-0.19341,-0.02637,0.16704,0.132375,34.797,-778.143633,-778.134033,-778.133088,-778.178356,9
146268,CNC1=[SH]N(C)C([NH])=C1,-2.4546,94.98,-0.18087,-0.02545,0.15542,0.142994,32.447,-758.237036,-758.227832,-758.226888,-758.272252,9
146269,CN=C1C=CNS1(=O)=O,1.2393,81.05,-0.24265,-0.06325,0.1794,0.107947,32.016,-814.015753,-814.006919,-814.005975,-814.04977,9
146270,CNC1(C)CNS1(=O)=O,3.1545,79.15,-0.22932,0.03532,0.26464,0.154559,36.913,-816.404047,-816.394035,-816.39309,-816.438894,9
146271,CNC1C=CNS1(=O)=O,-1.7652,76.54,-0.23167,-0.00297,0.2287,0.132252,33.792,-815.210265,-815.201192,-815.200248,-815.244257,9
146272,CNC1C(C)NS1(=O)=O,3.8941,79.01,-0.23172,0.04204,0.27376,0.15504,36.439,-816.399042,-816.389028,-816.388083,-816.434282,9
146273,CNC1CCNS1(=O)=O,-2.8137,77.77,-0.22911,0.04517,0.27428,0.157067,34.711,-816.412788,-816.403629,-816.402685,-816.446782,9
146274,CNc1cc(N)sc1C,0.1882,96.4,-0.17355,0.01543,0.18898,0.155969,37.39,-742.204482,-742.194142,-742.193197,-742.240137,9
146275,CNc1c(C)nsc1C,-3.12,93.86,-0.20551,-0.01356,0.19195,0.155453,36.224,-742.215861,-742.20571,-742.204766,-742.251457,9
146276,CNc1cc(N)sc1N,-0.6331,93.02,-0.16909,0.01931,0.1884,0.145201,36.789,-758.248448,-758.238461,-758.237517,-758.283675,9
146277,CNc1cc(N)sc1O,0.1761,89.08,-0.16757,0.01693,0.1845,0.132501,36.436,-778.124394,-778.114452,-778.113508,-778.159247,9
146278,CNc1c(C)nsc1O,-0.6429,86.89,-0.20544,-0.00846,0.19698,0.131995,35.089,-778.137139,-778.127276,-778.126332,-778.172198,9
146279,CN=c1cc(N)sn1C,4.1707,96.14,-0.17322,-0.02111,0.15211,0.141873,31.598,-758.237096,-758.228302,-758.227357,-758.271326,9
146280,C[N]C1=C(C)N=[SH]N1C,-0.017,94.62,-0.18923,-0.03792,0.15131,0.142336,33.522,-758.237104,-758.227522,-758.226578,-758.272515,9
146281,CNc1cc(O)c(C)s1,-1.1709,93.69,-0.16674,0.02748,0.19422,0.142049,33.503,-762.08703,-762.077797,-762.076853,-762.121351,9
146282,CNc1cc(OC)cs1,1.2243,93.15,-0.16863,0.02475,0.19338,0.142642,34.187,-762.070187,-762.060573,-762.059628,-762.105464,9
146283,CNc1cc(O)c(N)s1,-0.6238,89.89,-0.17439,0.01622,0.19061,0.133517,35.482,-778.136157,-778.126638,-778.125694,-778.170458,9
146284,CNc1cc(OC)ns1,2.3264,88.41,-0.19907,0.01026,0.20933,0.13172,32.544,-778.133785,-778.124597,-778.123652,-778.168416,9
146285,CNc1cc(OC)sn1,0.6671,88.07,-0.19096,0.00714,0.1981,0.132055,32.368,-778.1338,-778.12479,-778.123846,-778.168119,9
146286,CNC1=[SH]N(C)C(=O)[CH]1,-4.0722,89.87,-0.2049,-0.02323,0.18167,0.131349,33.173,-778.149266,-778.139606,-778.138662,-778.18552,9
146287,CNC1(C)COS1(=O)=O,4.7787,75.8,-0.24229,0.01483,0.25712,0.142193,35.873,-836.290727,-836.28076,-836.279816,-836.326136,9
146288,CNC1C=COS1(=O)=O,-3.5332,72.83,-0.24446,-0.00884,0.23562,0.119907,32.692,-835.093715,-835.08479,-835.083846,-835.127783,9
146289,CNC1C(C)OS1(=O)=O,5.5637,74.96,-0.24798,0.02803,0.27601,0.142343,35.266,-836.289851,-836.280031,-836.279087,-836.32517,9
146290,CNC1CC(O)S1(=O)=O,-3.1946,76.84,-0.22854,0.0322,0.26074,0.142738,35.661,-836.279874,-836.270096,-836.269151,-836.314976,9
146291,CNC1CCOS1(=O)=O,-2.8567,74.29,-0.23843,0.04497,0.2834,0.14451,33.727,-836.29891,-836.289731,-836.288787,-836.333705,9
146292,CNc1cc(O)sc1C,-0.8369,92.53,-0.17313,0.01005,0.18318,0.142994,36.746,-762.083209,-762.0727,-762.071756,-762.119816,9
146293,CNc1cc(O)sc1N,1.7076,87.62,-0.13696,0.00525,0.14221,0.129337,29.152,-778.111671,-778.103855,-778.102911,-778.144323,9
146294,CN=C1CC(O)=[SH]N1C,1.5431,91.53,-0.18625,-0.01867,0.16758,0.13091,35.124,-778.113547,-778.103456,-778.102512,-778.149736,9
146295,CNc1cc(=O)sn1C,-6.3552,89.66,-0.20988,-0.01381,0.19607,0.132815,34.233,-778.141479,-778.13182,-778.130876,-778.176688,9
146296,C=Cc1sccc1NC,-1.6724,103.04,-0.18427,-0.02488,0.15939,0.145189,34.189,-724.9509,-724.941809,-724.940865,-724.984936,9
146297,C#Cc1sccc1NC,2.6365,100.97,-0.18183,-0.0217,0.16013,0.119701,32.757,-723.724683,-723.715858,-723.714914,-723.75843,9
146298,CNc1ccsc1C#N,-0.8104,91.76,-0.20642,-0.03668,0.16974,0.109953,30.237,-739.828916,-739.820562,-739.819618,-739.862497,9
146299,CNc1ccsc1CN,-0.7045,94.93,-0.1809,0.00444,0.18534,0.157796,35.665,-742.195659,-742.186116,-742.185172,-742.230269,9
146300,CNc1ccsc1CO,0.7392,91.67,-0.18587,-0.00582,0.18005,0.145196,34.638,-762.081822,-762.072414,-762.071469,-762.11644,9
146301,CNc1ccsc1NC,-1.6968,97.04,-0.14332,0.02191,0.16523,0.154181,30.219,-742.181603,-742.173607,-742.172662,-742.214476,9
146302,CNc1ccsc1OC,0.7133,92.0,-0.18097,0.00419,0.18516,0.143909,34.895,-762.066609,-762.056756,-762.055812,-762.102674,9
146303,C=CN1[SH]=CC=C1[N]C,-0.1976,100.82,-0.19194,-0.0417,0.15024,0.131504,31.583,-740.978536,-740.969965,-740.969021,-741.01236,9
146304,C#Cc1cc(NC)ns1,0.785,96.55,-0.20326,-0.04213,0.16113,0.108225,31.485,-739.781643,-739.77292,-739.771976,-739.815647,9
146305,C[N]C1=CC=[SH]N1[CH][NH],2.6833,94.42,-0.20101,-0.04043,0.16058,0.120152,30.458,-757.02829,-757.019842,-757.018898,-757.062324,9
146306,CNc1cc(C#N)sn1,5.2285,89.25,-0.22195,-0.06756,0.15439,0.098167,29.11,-755.882999,-755.874882,-755.873938,-755.916418,9
146307,C[N]C1=CC=[SH]N1C=O,-2.5464,89.97,-0.21663,-0.05816,0.15847,0.108515,29.129,-776.943432,-776.935363,-776.934419,-776.976827,9
146308,C=NN1[SH]=CC=C1[N]C,0.8937,100.29,-0.19977,-0.04834,0.15143,0.118905,30.911,-756.999601,-756.991141,-756.990197,-757.033354,9
146309,CNC1(C)CS(=O)(=O)C1,4.947,81.69,-0.2388,0.04888,0.28768,0.165499,37.28,-800.347855,-800.338041,-800.337096,-800.382673,9
146310,CNC1CCS(=O)(=O)C1,4.4821,81.93,-0.23712,0.04995,0.28707,0.167704,35.43,-800.364106,-800.354623,-800.353678,-800.399562,9
146311,CN=C1CCS(=O)(=O)N1,-3.089,78.87,-0.25145,0.00475,0.2562,0.132011,33.26,-815.236339,-815.227251,-815.226307,-815.27092,9
146312,CN(C(N)=S)C1CNC1,-7.1219,94.5,-0.18667,0.01704,0.20371,0.170392,35.249,-759.426773,-759.41715,-759.416205,-759.462579,9
146313,CNC1CN(C(N)=S)C1,-4.2571,96.79,-0.19635,0.00583,0.20218,0.169227,36.444,-759.436904,-759.426765,-759.42582,-759.473184,9
146314,CNc1cnccc1Cl,2.2556,89.09,-0.20441,-0.02079,0.18362,0.123422,29.133,-802.438007,-802.430183,-802.429239,-802.470885,9
146315,CNc1cn(C)cc1Cl,-3.2095,89.25,-0.18887,0.03462,0.22349,0.145839,34.268,-803.609041,-803.59942,-803.598476,-803.644266,9
146316,CNc1cncc(Cl)c1,3.41,90.85,-0.20926,-0.02324,0.18602,0.123169,29.292,-802.44586,-802.437931,-802.436987,-802.478944,9
146317,C=Cc1ncc(NC)s1,-3.151,106.07,-0.18347,-0.03167,0.1518,0.132038,32.387,-741.007668,-740.998614,-740.99767,-741.042213,9
146318,CNc1cnc(CN)s1,1.6356,93.53,-0.1972,-0.00623,0.19097,0.145405,35.08,-758.253793,-758.24396,-758.243016,-758.289495,9
146319,CNC1=CN(C)C([NH])=[SH]1,-3.0421,94.38,-0.15664,0.01074,0.16738,0.142664,30.998,-758.247866,-758.239399,-758.238455,-758.281515,9
146320,CNc1cnc(C=O)s1,7.5397,95.2,-0.21064,-0.05999,0.15065,0.108287,30.198,-776.952061,-776.943467,-776.942523,-776.986028,9
146321,CNc1cnc(CO)s1,4.5998,89.09,-0.20097,-0.01102,0.18995,0.132573,34.129,-778.136444,-778.126714,-778.12577,-778.172522,9
146322,CNC1=[SH]C(=O)N(C)[CH]1,-2.3984,89.1,-0.18789,0.01467,0.20256,0.132629,34.352,-778.159287,-778.149578,-778.148634,-778.194664,9
146323,CN=C1CN(C)C(=S)N1,1.4964,98.08,-0.2164,-0.02901,0.18739,0.145694,33.927,-758.286861,-758.277096,-758.276152,-758.322517,9
146324,CNc1cnc(NC)s1,1.136,95.27,-0.15383,0.01489,0.16872,0.142346,29.261,-758.255795,-758.247668,-758.246724,-758.289236,9
146325,CNc1cnc(OC)s1,-1.8372,89.69,-0.17592,0.00821,0.18413,0.131732,32.776,-778.133817,-778.124396,-778.123452,-778.168982,9
146326,C#Cc1ncc(NC)s1,3.5039,101.94,-0.19266,-0.03236,0.1603,0.107885,31.767,-739.773522,-739.764672,-739.763728,-739.807637,9
146327,CNc1cnc(C#N)s1,-8.2097,93.73,-0.21442,-0.05233,0.16209,0.097697,29.441,-755.877027,-755.868691,-755.867747,-755.910686,9
146328,CNC1CN(C)S1(=O)=O,-2.1596,80.19,-0.24094,0.04622,0.28716,0.154395,36.022,-816.393172,-816.382987,-816.382043,-816.429049,9
146329,CNC1CNCS1(=O)=O,1.7245,78.62,-0.22059,0.04722,0.26781,0.156896,34.9,-816.403663,-816.394286,-816.393342,-816.438203,9
146330,CNc1c(N)csc1C,-1.1351,95.28,-0.18045,0.01628,0.19673,0.15692,36.78,-742.206969,-742.197019,-742.196074,-742.242047,9
146331,CNc1c(N)csc1N,2.1553,91.15,-0.1719,0.01989,0.19179,0.144899,37.383,-758.251698,-758.241526,-758.240582,-758.286996,9
146332,CNc1cn(C)sc1=O,0.1783,90.72,-0.18737,-0.02504,0.16233,0.132457,34.287,-778.136531,-778.126991,-778.126047,-778.171318,9
146333,CNc1c(N)csc1O,-0.8113,87.96,-0.18311,0.01598,0.19909,0.133019,35.922,-778.128821,-778.119111,-778.118166,-778.163605,9
146334,C[N]C1=C(N)C=[SH]N1C,-0.1588,95.67,-0.17235,-0.0097,0.16265,0.143925,36.149,-758.230723,-758.22064,-758.219695,-758.266011,9
146335,CN=C1CNC(=S)N1C,-4.0102,97.87,-0.21238,-0.02444,0.18794,0.145101,32.276,-758.288227,-758.278897,-758.277953,-758.324389,9
146336,CNC1CNC(=S)NC1,-5.5737,93.51,-0.196,0.00873,0.20473,0.172078,34.717,-759.459829,-759.450408,-759.449464,-759.494958,9
146337,CNc1c[nH]c(C)c1Cl,-0.2813,89.05,-0.16659,0.04483,0.21142,0.144073,34.465,-803.623524,-803.613643,-803.612699,-803.659325,9
146338,CNc1c[nH]c(N)c1Cl,-2.1186,83.96,-0.14464,0.054,0.19864,0.131186,30.261,-819.657431,-819.649035,-819.64809,-819.690829,9
146339,CN=C1NCC(NC)=[SH]1,2.7479,96.21,-0.15904,0.02157,0.18061,0.141788,31.535,-758.241488,-758.232644,-758.231699,-758.275675,9
146340,CNc1c[nH]c(O)c1Cl,-1.6305,80.16,-0.15968,0.04498,0.20466,0.119406,30.086,-839.532439,-839.52383,-839.522885,-839.567343,9
146341,C[N]C1=C(NC)CNS1,0.2563,95.76,-0.1513,-0.00294,0.14836,0.141717,31.578,-758.220156,-758.211299,-758.210355,-758.254341,9
146342,CNc1cnncc1Cl,-4.9059,84.57,-0.22975,-0.03411,0.19564,0.111329,28.21,-818.45913,-818.451474,-818.45053,-818.491875,9
146343,CNc1cn(N)cc1Cl,-2.2375,85.69,-0.17984,0.03387,0.21371,0.134625,34.184,-819.631703,-819.62231,-819.621366,-819.666368,9
146344,C[N]C1=C(Cl)CNN=C1,2.2277,88.71,-0.20813,-0.04211,0.16602,0.111562,30.16,-818.446806,-818.438503,-818.437559,-818.48045,9
146345,CNc1c(N)nsc1C,3.2974,91.03,-0.19006,-0.00023,0.18983,0.145556,35.498,-758.268732,-758.259056,-758.258112,-758.303548,9
146346,CNc1cn(O)cc1Cl,1.4208,81.99,-0.18454,0.03046,0.215,0.121152,33.801,-839.48726,-839.47788,-839.476936,-839.522013,9
146347,CNC1C=NOS1(=O)=O,-4.2766,69.12,-0.25622,-0.05063,0.20559,0.10748,31.913,-851.103632,-851.094818,-851.093874,-851.13762,9
146348,CNC1CN(O)S1(=O)=O,-2.9323,73.95,-0.23083,0.03245,0.26328,0.130549,35.253,-852.275782,-852.266019,-852.265075,-852.310664,9
146349,C=Cc1sncc1NC,1.8982,99.41,-0.19974,-0.04751,0.15223,0.133062,33.371,-741.001246,-740.992047,-740.991102,-741.035871,9
146350,C#Cc1sncc1NC,-2.8643,96.33,-0.19766,-0.04328,0.15438,0.108192,31.457,-739.773937,-739.765299,-739.764354,-739.807685,9
146351,CNc1cnsc1C#N,4.3502,89.26,-0.22118,-0.06426,0.15692,0.098319,28.984,-755.87806,-755.869952,-755.869008,-755.911453,9
146352,CNc1cnsc1CN,2.3064,90.94,-0.19163,-0.01727,0.17436,0.146422,34.057,-758.254139,-758.244828,-758.243884,-758.288665,9
146353,CNc1cnsc1CO,2.158,86.43,-0.20168,-0.02534,0.17634,0.13361,33.685,-778.128329,-778.119099,-778.118155,-778.162777,9
146354,CNc1cnsc1OC,2.5913,87.32,-0.17665,-0.00322,0.17343,0.131259,32.765,-778.115956,-778.106334,-778.10539,-778.152771,9
146355,C=CN1[SH]=NC=C1[N]C,-0.2989,94.82,-0.20204,-0.06158,0.14046,0.120128,32.359,-757.02248,-757.013353,-757.012409,-757.057303,9
146356,CNC1CNS(=O)(=O)C1,-5.3775,77.84,-0.23671,0.04531,0.28202,0.156555,34.578,-816.411701,-816.402445,-816.401501,-816.446535,9
146357,CN(C(N)=S)C1COC1,3.1739,90.36,-0.20297,-0.00307,0.1999,0.157178,34.994,-779.30172,-779.291959,-779.291015,-779.337334,9
146358,CNc1coc(C)c1Cl,-1.2206,84.69,-0.18476,0.02344,0.2082,0.131925,32.718,-823.493633,-823.484266,-823.483322,-823.52867,9
146359,CNc1coc(N)c1Cl,0.2745,80.62,-0.17877,0.03978,0.21855,0.122215,33.739,-839.541114,-839.531788,-839.530843,-839.575595,9
146360,CNC1C(O)CS1(=O)=O,3.0813,76.71,-0.23454,0.0356,0.27014,0.142138,35.769,-836.27435,-836.264453,-836.263509,-836.309763,9
146361,CNC1COCS1(=O)=O,-1.4557,75.75,-0.23495,0.03991,0.27486,0.143224,34.135,-836.275442,-836.266105,-836.265161,-836.310167,9
146362,CNc1c(O)csc1C,-0.6828,91.79,-0.18915,0.00913,0.19828,0.143817,36.199,-762.085287,-762.075367,-762.074423,-762.12024,9
146363,CNc1c(O)csc1N,0.3217,88.71,-0.18538,0.00739,0.19277,0.13323,35.704,-778.131388,-778.121705,-778.120761,-778.165881,9
146364,CN=C1C(O)C=[SH]N1C,1.0394,91.51,-0.17804,-0.0145,0.16354,0.131048,35.25,-778.107658,-778.09757,-778.096626,-778.143394,9
146365,CNC1CONS1(=O)=O,2.5775,72.43,-0.23621,0.01929,0.2555,0.131855,33.736,-852.280308,-852.271084,-852.27014,-852.314836,9
146366,CNc1c(C)s[nH]c1=O,-0.4104,88.28,-0.18863,-0.01733,0.1713,0.132457,34.844,-778.15369,-778.143818,-778.142874,-778.189157,9
146367,CNC1COS(=O)(=O)C1,-4.339,73.82,-0.23875,0.05124,0.28999,0.144181,33.321,-836.29888,-836.289834,-836.28889,-836.33378,9
146368,CN=C1COS(=O)(=O)N1,-4.1182,70.87,-0.26613,-0.0084,0.25773,0.108295,31.412,-851.160967,-851.152209,-851.151265,-851.195282,9
146369,C#Cc1cc(NC)cs1,-2.3995,101.53,-0.18612,-0.02629,0.15983,0.119561,32.854,-723.721163,-723.712268,-723.711324,-723.755102,9
146370,C=Cc1cscc1NC,-0.7266,100.83,-0.19406,-0.02278,0.17128,0.144798,34.424,-724.950149,-724.940963,-724.940019,-724.984487,9
146371,C#Cc1cscc1NC,-1.7975,98.42,-0.18721,-0.01957,0.16764,0.119633,32.772,-723.724099,-723.715291,-723.714347,-723.757879,9
146372,CNc1csc(C#N)c1,6.3493,94.08,-0.20548,-0.04889,0.15659,0.109503,30.496,-739.825922,-739.817458,-739.816513,-739.859656,9
146373,CNc1cscc1C#N,-1.5027,91.14,-0.20092,-0.03909,0.16183,0.10964,30.459,-739.823213,-739.814823,-739.813878,-739.856796,9
146374,CNc1cscc1CN,2.1864,95.25,-0.18141,0.00879,0.1902,0.158023,35.288,-742.206069,-742.19673,-742.195786,-742.240302,9
146375,CNc1cscc1C=O,-2.0194,91.33,-0.20793,-0.05243,0.1555,0.121611,31.924,-760.896145,-760.887458,-760.886513,-760.929982,9
146376,CNc1cscc1CO,-0.0797,89.75,-0.22192,-0.00901,0.21291,0.145502,33.937,-762.077228,-762.068105,-762.067161,-762.111664,9
146377,CNc1cscc1NC,-1.2438,95.26,-0.19469,0.00624,0.20093,0.157488,35.383,-742.193685,-742.184228,-742.183284,-742.228052,9
146378,CNc1cscc1OC,1.9398,91.97,-0.17217,0.01592,0.18809,0.143261,33.884,-762.06839,-762.058972,-762.058028,-762.103323,9
146379,CNc1csc(C)c1Cl,-1.0634,99.97,-0.19453,-0.00268,0.19185,0.129707,35.69,-1146.480533,-1146.470419,-1146.469475,-1146.517014,9
146380,CNc1csc(C)c1C,-1.0568,99.3,-0.18473,0.01292,0.19765,0.166722,37.734,-726.165247,-726.154765,-726.15382,-726.201439,9
146381,CNc1csc(C)c1N,-0.8045,96.15,-0.18413,0.01832,0.20245,0.156509,37.019,-742.213414,-742.203374,-742.20243,-742.248388,9
146382,CNc1csc(C)c1O,-0.33,92.22,-0.17447,0.0195,0.19397,0.142176,33.569,-762.090627,-762.081407,-762.080463,-762.124785,9
146383,C=Cc1cc(NC)cs1,-2.0499,104.4,-0.1843,-0.0318,0.1525,0.144468,34.677,-724.95093,-724.941518,-724.940574,-724.985835,9
146384,C=Cc1nc(NC)cs1,1.6515,101.23,-0.18249,-0.04187,0.14062,0.132076,32.365,-741.014235,-741.005275,-741.004331,-741.048579,9
146385,CNc1csc(CN)c1,0.0221,95.73,-0.18421,0.00779,0.192,0.157287,35.947,-742.200458,-742.190695,-742.189751,-742.235703,9
146386,CNc1csc(CN)n1,-0.0441,92.07,-0.18967,-0.01448,0.17519,0.145366,35.053,-758.260185,-758.250299,-758.249355,-758.296435,9
146387,CNc1csc(C=O)c1,-4.4173,94.39,-0.20015,-0.05895,0.1412,0.120284,31.143,-760.901588,-760.89292,-760.891976,-760.935564,9
146388,CNc1csc(CO)c1,2.6531,92.11,-0.19088,-0.00295,0.18793,0.144629,35.079,-762.080874,-762.071276,-762.070332,-762.116122,9
146389,CNc1csc(C=O)n1,-3.3664,91.23,-0.20493,-0.07423,0.1307,0.108399,30.19,-776.955804,-776.947217,-776.946273,-776.989892,9
146390,CNc1csc(CO)n1,-1.3985,88.59,-0.19567,-0.02362,0.17205,0.132789,34.256,-778.139987,-778.130298,-778.129354,-778.175824,9
146391,C#Cc1nc(NC)cs1,-1.8119,97.65,-0.18877,-0.04402,0.14475,0.107905,31.722,-739.778443,-739.769687,-739.768743,-739.812416,9
146392,CNc1csc(C#N)n1,-5.8769,90.35,-0.21301,-0.06745,0.14556,0.097794,29.378,-755.88269,-755.874478,-755.873534,-755.916122,9
146393,CNc1csc(N)c1Cl,0.3424,96.51,-0.18281,0.01014,0.19295,0.118955,35.695,-1162.525894,-1162.51607,-1162.515126,-1162.56102,9
146394,CNc1csc(N)c1C,0.404,95.74,-0.18211,0.01609,0.1982,0.156113,37.305,-742.205519,-742.19531,-742.194366,-742.240754,9
146395,CNc1csc(N)c1N,-0.3909,92.62,-0.18716,0.0104,0.19756,0.146197,36.252,-758.255505,-758.245869,-758.244925,-758.289783,9
146396,CNc1csc(N)c1O,0.0448,88.59,-0.1559,0.02293,0.17883,0.129384,31.31,-778.118548,-778.109887,-778.108943,-778.152418,9
146397,CNc1csc(NC)c1,-0.3252,98.4,-0.153,0.03689,0.18989,0.153892,32.486,-742.193236,-742.184369,-742.183425,-742.227322,9
146398,CNc1csc(NC)n1,-0.7272,93.45,-0.16399,0.02159,0.18558,0.143152,33.048,-758.271743,-758.262348,-758.261404,-758.306626,9
146399,C[N]C1=[SH]C=C(NC)N1,4.4913,94.73,-0.16384,0.03051,0.19435,0.142825,35.13,-758.253322,-758.243255,-758.242311,-758.289226,9
146400,CNC1=C[SH]=C([NH])N1C,-3.4458,91.96,-0.18054,0.01841,0.19895,0.145194,35.084,-758.255007,-758.245451,-758.244507,-758.289589,9
146401,CNc1csc(O)c1C,-0.4969,91.55,-0.19062,0.01137,0.20199,0.14366,36.299,-762.082135,-762.072185,-762.071241,-762.116956,9
146402,CNc1csc(O)c1N,1.9677,88.43,-0.15938,0.02207,0.18145,0.129698,31.092,-778.117569,-778.109109,-778.108165,-778.150872,9
146403,CNc1csc(OC)c1,0.9555,92.24,-0.17094,0.02467,0.19561,0.143045,34.007,-762.071305,-762.061855,-762.060911,-762.106143,9
146404,CNc1csc(OC)n1,1.7501,88.32,-0.1737,0.01063,0.18433,0.131756,32.821,-778.142233,-778.1329,-778.131956,-778.177052,9
146405,CNc1csc(=O)n1C,5.6763,86.75,-0.17981,0.02627,0.20608,0.131918,33.165,-778.164846,-778.155529,-778.154585,-778.19943,9
146406,C=Cc1nscc1NC,-1.6764,96.28,-0.21435,-0.041,0.17335,0.133316,32.893,-740.998471,-740.989514,-740.98857,-741.032798,9
146407,C#Cc1nscc1NC,-3.2995,94.54,-0.19856,-0.03941,0.15915,0.107971,31.473,-739.77238,-739.763813,-739.762869,-739.806003,9
146408,CNc1csnc1C#N,2.035,87.57,-0.21843,-0.06219,0.15624,0.097762,29.272,-755.876005,-755.867822,-755.866878,-755.909461,9
146409,CNc1csnc1CN,-3.0189,91.06,-0.19276,-0.01172,0.18104,0.146296,34.188,-758.259939,-758.250751,-758.249807,-758.294149,9
146410,CNc1csnc1C=O,0.7391,88.39,-0.20745,-0.07105,0.1364,0.109048,29.446,-776.95843,-776.950429,-776.949484,-776.9915,9
146411,CNc1csnc1CO,2.1116,86.15,-0.21995,-0.02373,0.19622,0.133509,33.302,-778.132089,-778.123083,-778.122139,-778.166295,9
146412,CNc1csnc1NC,2.863,91.48,-0.19597,-0.00528,0.19069,0.145651,34.437,-758.258972,-758.249498,-758.248554,-758.29371,9
146413,CNc1csnc1OC,-2.4414,88.03,-0.18178,-0.00171,0.18007,0.131877,32.595,-778.131112,-778.121888,-778.120944,-778.165854,9
146414,CNC1=C([NH])N(C)[SH]=C1,0.2961,94.01,-0.17001,-0.01129,0.15872,0.143512,34.137,-758.242759,-758.233102,-758.232158,-758.278616,9
146415,CNc1csn(C)c1=O,0.2456,89.45,-0.1784,-0.00994,0.16846,0.131563,33.228,-778.142421,-778.132907,-778.131962,-778.177499,9
146416,CNC1CS(=O)(=O)C1C,-3.635,82.48,-0.23783,0.05063,0.28846,0.166145,36.736,-800.352526,-800.3426,-800.341656,-800.387407,9
146417,CNC1CS(=O)(=O)C1O,-5.0655,75.99,-0.24971,0.03747,0.28718,0.142897,35.032,-836.278,-836.268491,-836.267547,-836.31284,9
146418,CNC1=CS(=O)(=O)C=C1,7.375,82.68,-0.21439,-0.06335,0.15104,0.119564,31.533,-797.955173,-797.946772,-797.945827,-797.988512,9
146419,CNC1=CS(=O)(=O)CC1,7.4333,83.8,-0.21952,0.00564,0.22516,0.144012,34.407,-799.173106,-799.163707,-799.162763,-799.208051,9
146420,CNC1C=CS(=O)(=O)C1,4.6063,81.18,-0.24468,-0.02952,0.21516,0.143844,33.755,-799.155141,-799.146059,-799.145114,-799.190259,9
146421,CN=C1CS(=O)(=O)CN1,2.7084,78.99,-0.24468,0.00283,0.24751,0.131559,33.629,-815.226007,-815.216842,-815.215898,-815.260301,9
146422,CNC1=CS(=O)(=O)C=N1,5.9509,79.6,-0.22414,-0.08162,0.14252,0.107832,30.524,-814.008576,-814.000236,-813.999292,-814.042115,9
146423,CNC1=CS(=O)(=O)N=C1,-8.3089,78.32,-0.23275,-0.08287,0.14988,0.108305,30.26,-814.016118,-814.007975,-814.007031,-814.049191,9
146424,CNC1=CS(=O)(=O)NC1,7.4967,78.57,-0.22568,0.00921,0.23489,0.132146,32.235,-815.222139,-815.213322,-815.212378,-815.25633,9
146425,CNC1=CS(=O)(=O)OC1,-8.2089,75.06,-0.23415,0.00177,0.23592,0.119398,31.295,-835.106889,-835.098115,-835.097171,-835.14158,9
146426,CN=C1CS(=O)(=O)ON1,3.1543,71.79,-0.26692,-0.02398,0.24294,0.107297,31.732,-851.110304,-851.101598,-851.100654,-851.144282,9
146427,C[N]C1=NC2CCN2S1,4.0311,92.65,-0.20834,-0.03127,0.17707,0.121948,30.521,-757.025354,-757.016924,-757.01598,-757.059003,9
146428,CNc1ncccc1Cl,0.3629,89.73,-0.20364,-0.01996,0.18368,0.123848,28.797,-802.448043,-802.440432,-802.439487,-802.480649,9
146429,C=Cc1cnc(NC)s1,1.8699,103.62,-0.18883,-0.02416,0.16467,0.132352,32.25,-741.019352,-741.010329,-741.009385,-741.053809,9
146430,CNc1nc(C)c(C)s1,-1.0331,97.55,-0.1853,0.0157,0.201,0.154501,35.49,-742.232134,-742.221979,-742.221035,-742.267764,9
146431,C=Cc1csc(NC)n1,-2.0683,98.77,-0.18983,-0.02338,0.16645,0.131943,32.498,-741.016612,-741.007456,-741.006511,-741.051906,9
146432,CNc1ncc(Cl)cn1,-2.3295,86.88,-0.21826,-0.03951,0.17875,0.11201,29.864,-818.512878,-818.504279,-818.503335,-818.549002,9
146433,C[N]C1=NC=C(Cl)CN1,1.5633,89.21,-0.20611,-0.0635,0.14261,0.111417,28.01,-818.480811,-818.473178,-818.472234,-818.513881,9
146434,C[N]C1=NC=C(Cl)CO1,-1.8544,84.27,-0.23074,-0.08167,0.14907,0.098127,27.248,-838.340616,-838.333037,-838.332092,-838.373989,9
146435,[CH2]C=C1N=C([N]C)SN1,2.8349,98.73,-0.20762,-0.05722,0.1504,0.119334,31.785,-757.051581,-757.042556,-757.041612,-757.086329,9
146436,CNc1ncc(CN)s1,0.446,93.44,-0.19718,0.00115,0.19833,0.145539,35.158,-758.263295,-758.25332,-758.252375,-758.299095,9
146437,CNc1nc(C)c(N)s1,-0.0357,93.66,-0.18041,0.012,0.19241,0.144255,36.719,-758.27396,-758.263668,-758.262724,-758.309369,9
146438,C=Cc1nsc(NC)n1,-3.3674,93.61,-0.21603,-0.02995,0.18608,0.121113,30.901,-757.078684,-757.070051,-757.069107,-757.112753,9
146439,CNc1ncc(C=O)s1,-5.3264,92.48,-0.21604,-0.05365,0.16239,0.109101,29.909,-776.967105,-776.958571,-776.957627,-777.001023,9
146440,CNc1ncc(CO)s1,-2.3159,89.35,-0.20144,-0.00218,0.19926,0.133103,34.107,-778.146072,-778.136445,-778.1355,-778.181472,9
146441,CNc1nc(C)c(O)s1,-1.5639,89.45,-0.17478,-0.00719,0.16759,0.130466,32.705,-778.148658,-778.139298,-778.138354,-778.183466,9
146442,C=CC1=[SH]NC([N]C)=N1,-1.4974,98.59,-0.20372,-0.06697,0.13675,0.119591,31.355,-757.042598,-757.033836,-757.032892,-757.076804,9
146443,C[N]C1=NC(C)N(C)S1,-4.8146,97.31,-0.19541,-0.01399,0.18142,0.142929,35.518,-758.257108,-758.246694,-758.24575,-758.294026,9
146444,CNc1nc(CN)cs1,-0.7965,92.56,-0.19244,0.01037,0.20281,0.144651,33.836,-758.265275,-758.255726,-758.254782,-758.300678,9
146445,CNc1ncc(OC)s1,-1.0229,89.47,-0.19207,0.00721,0.19928,0.132204,34.11,-778.132079,-778.122312,-778.121367,-778.167827,9
146446,CNc1nc(C=O)cs1,-5.111,88.35,-0.21262,-0.0538,0.15882,0.108544,30.243,-776.965748,-776.957112,-776.956167,-776.99992,9
146447,CNc1nc(CO)cs1,-2.2602,88.64,-0.20374,-0.00166,0.20208,0.132765,34.497,-778.145484,-778.135746,-778.134802,-778.181057,9
146448,C#Cc1csc(NC)n1,-2.6422,95.96,-0.19924,-0.01569,0.18355,0.108107,31.624,-739.784163,-739.775568,-739.774624,-739.817724,9
146449,C#Cc1cnc(NC)s1,2.3271,99.91,-0.19579,-0.02235,0.17344,0.108318,31.657,-739.787276,-739.778438,-739.777494,-739.82135,9
146450,CNc1nc(C#N)cs1,-5.8691,88.79,-0.22108,-0.0401,0.18098,0.09797,29.481,-755.889577,-755.881228,-755.880284,-755.923368,9
146451,CNc1ncc(C#N)s1,6.7489,91.42,-0.22154,-0.04207,0.17947,0.098503,28.988,-755.892674,-755.884562,-755.883618,-755.926048,9
146452,CN=C1NC=CS1(=O)=O,3.1312,79.01,-0.24444,-0.0532,0.19124,0.107431,30.587,-814.012421,-814.003976,-814.003032,-814.045995,9
146453,CN=C1NCCS1(=O)=O,-1.4327,79.63,-0.24883,-0.0092,0.23963,0.131975,33.492,-815.219328,-815.210053,-815.209109,-815.253825,9
146454,CNc1nc(C)sc1C,1.2009,95.67,-0.17441,-0.00167,0.17274,0.154096,33.494,-742.223817,-742.214324,-742.21338,-742.25943,9
146455,CNc1nc(C)sc1N,-0.0037,93.68,-0.18148,-0.0094,0.17208,0.144602,36.086,-758.273143,-758.262951,-758.262007,-758.309099,9
146456,CNc1nc(C)sc1O,0.1979,89.68,-0.1623,-0.00227,0.16003,0.129999,32.837,-778.142552,-778.132978,-778.132034,-778.178257,9
146457,C[N]C1=NC(C)=[SH]N1C,2.7409,96.1,-0.19382,-0.03248,0.16134,0.1426,35.534,-758.255041,-758.244548,-758.243604,-758.291824,9
146458,CNc1ncncc1Cl,-2.1725,84.33,-0.23067,-0.02794,0.20273,0.112199,27.829,-818.512076,-818.504419,-818.503475,-818.545043,9
146459,C=CN1CN=C([N]C)S1,-2.7238,101.24,-0.20725,-0.04059,0.16666,0.120451,32.525,-757.043098,-757.033922,-757.032978,-757.077775,9
146460,CNc1nc(N)c(C)s1,0.8235,93.75,-0.17154,0.01455,0.18609,0.144633,36.63,-758.281307,-758.271021,-758.270077,-758.316757,9
146461,C#Cc1nsc(NC)n1,3.8532,90.7,-0.22334,-0.03423,0.18911,0.096903,30.241,-755.839268,-755.83085,-755.829906,-755.872945,9
146462,CNc1nc(N)sc1C,0.1343,92.92,-0.17306,0.01125,0.18431,0.144963,36.306,-758.275977,-758.265936,-758.264992,-758.311483,9
146463,CN=c1ncocc1Cl,1.2458,82.81,-0.2356,-0.03766,0.19794,0.099043,28.849,-838.345114,-838.337013,-838.336069,-838.378815,9
146464,CNc1nc(O)c(C)s1,2.6397,89.68,-0.1776,0.01077,0.18837,0.131634,33.933,-778.163068,-778.153452,-778.152508,-778.197889,9
146465,CNc1nc(OC)cs1,-2.2592,88.64,-0.17932,0.01255,0.19187,0.131598,32.88,-778.144717,-778.135252,-778.134308,-778.180116,9
146466,C[N]C1=N[CH]OS1(=O)=O,2.1957,72.14,-0.28415,-0.08237,0.20178,0.084248,29.615,-849.96121,-849.952756,-849.951811,-849.994991,9
146467,CNc1[nH]c(=O)sc1C,-6.0048,88.59,-0.17491,0.02257,0.19748,0.13125,32.014,-778.168355,-778.159378,-778.158434,-778.202711,9
146468,C=Cc1scnc1NC,-0.6845,100.85,-0.18788,-0.03917,0.14871,0.132983,33.551,-741.012453,-741.00313,-741.002186,-741.047309,9
146469,C#Cc1scnc1NC,1.133,96.76,-0.1887,-0.03531,0.15339,0.108259,31.55,-739.785139,-739.776428,-739.775484,-739.819077,9
146470,CNc1ncsc1C#N,0.763,87.44,-0.21531,-0.05135,0.16396,0.098669,28.846,-755.889497,-755.881464,-755.88052,-755.92279,9
146471,CNc1ncsc1CN,0.0849,91.77,-0.18245,-0.01239,0.17006,0.146396,34.179,-758.263363,-758.253952,-758.253008,-758.29809,9
146472,CNc1ncsc1C=O,-4.1651,90.06,-0.2139,-0.06056,0.15334,0.109069,29.657,-776.965991,-776.957594,-776.95665,-776.999822,9
146473,CNc1ncsc1CO,1.5036,87.88,-0.19747,-0.02358,0.17389,0.133097,33.905,-778.138771,-778.129143,-778.128199,-778.174829,9
146474,CNc1ncsc1NC,0.7185,91.54,-0.19058,-0.01407,0.17651,0.145207,34.683,-758.253677,-758.243922,-758.242978,-758.289369,9
146475,CNc1ncsc1OC,0.9822,87.33,-0.18865,-0.01363,0.17502,0.132543,33.759,-778.125413,-778.115881,-778.114937,-778.160561,9
146476,C=CN1[SH]=CN=C1[N]C,-2.6986,94.0,-0.20095,-0.05059,0.15036,0.120098,30.374,-757.033004,-757.024614,-757.023669,-757.066858,9
146477,CN=C1NC(=S)N2CC12,-3.0472,95.17,-0.22535,-0.05822,0.16713,0.123034,30.243,-757.043766,-757.035476,-757.034531,-757.07773,9
146478,[CH2]c1[nH]c(=S)[nH]c1[N]C,2.114,103.74,-0.22577,-0.06537,0.1604,0.122679,32.367,-757.092606,-757.083694,-757.08275,-757.12705,9
146479,CN=C1NC(=S)NC1C,-2.8181,97.28,-0.21606,-0.02899,0.18707,0.145735,34.502,-758.294071,-758.284353,-758.283409,-758.329742,9
146480,C#CC1=[SH]NC([N]C)=N1,-1.5072,96.31,-0.21008,-0.07047,0.13961,0.09538,30.656,-755.804536,-755.795984,-755.79504,-755.838342,9
146481,CN=C1NCS(=O)(=O)O1,-2.7136,71.39,-0.25369,0.02242,0.27611,0.10708,28.215,-851.162309,-851.154552,-851.153607,-851.195429,9
146482,CNC1=NCS(=O)(=O)O1,4.4019,70.87,-0.24876,0.02588,0.27464,0.107673,30.27,-851.181216,-851.172575,-851.171631,-851.216575,9
146483,CNc1[nH]cc(C)c1Cl,1.4745,88.01,-0.1853,0.04256,0.22786,0.145261,35.258,-803.619738,-803.609813,-803.608869,-803.655382,9
146484,CNc1[nH]c(C)cc1Cl,-1.1468,89.93,-0.15897,0.05305,0.21202,0.144094,32.427,-803.617946,-803.608918,-803.607974,-803.652123,9
146485,C=CC1=[SH]C(=NC)NC1,1.0616,102.48,-0.18792,-0.02864,0.15928,0.131976,34.299,-740.998443,-740.988877,-740.987933,-741.033394,9
146486,C[N]C1=[SH]C(C)=C(C)N1,-3.0005,99.15,-0.18173,0.02214,0.20387,0.154455,37.372,-742.222527,-742.211921,-742.210977,-742.258649,9
146487,C=CC1C=[SH]C(=NC)N1,2.4562,101.3,-0.18741,-0.03484,0.15257,0.131849,34.384,-741.005075,-740.995453,-740.994508,-741.040545,9
146488,CNc1[nH]cc(Cl)c1C,4.695,89.33,-0.16311,0.05347,0.21658,0.143725,32.57,-803.619836,-803.61067,-803.609725,-803.654612,9
146489,CNc1[nH]cc(Cl)c1Cl,-5.0836,89.39,-0.17582,0.02821,0.20403,0.107246,32.187,-1223.931354,-1223.922058,-1223.921114,-1223.966644,9
146490,CNc1[nH]cc(Cl)c1N,-3.3356,84.97,-0.18091,0.03768,0.21859,0.134594,34.825,-819.66581,-819.656207,-819.655263,-819.700749,9
146491,CNc1[nH]cc(Cl)c1O,2.8273,81.33,-0.15408,0.04468,0.19876,0.120003,31.898,-839.53736,-839.528226,-839.527282,-839.57192,9
146492,CN=c1[nH]cc(CN)s1,-1.2819,94.9,-0.1885,0.00948,0.19798,0.144456,35.776,-758.247838,-758.237693,-758.236749,-758.283685,9
146493,C[N]C1=[SH]C(N)=C(C)N1,-3.6962,95.64,-0.17344,0.02135,0.19479,0.143271,37.343,-758.263588,-758.253025,-758.252081,-758.299585,9
146494,CN=c1[nH]cc(CO)s1,-0.2356,91.29,-0.19339,0.00195,0.19534,0.132058,34.777,-778.129473,-778.119639,-778.118695,-778.164931,9
146495,CN=C1NC(C)C(O)=[SH]1,-3.4693,91.04,-0.17563,0.01488,0.19051,0.129867,34.772,-778.13857,-778.128546,-778.127602,-778.174591,9
146496,CNc1[nH]cc(N)c1Cl,-1.298,84.56,-0.17348,0.04395,0.21743,0.134226,35.345,-819.663419,-819.653523,-819.652579,-819.698862,9
146497,CN=C1NC(CN)C=[SH]1,-3.4233,93.92,-0.18348,0.02214,0.20562,0.144605,35.712,-758.256761,-758.246744,-758.2458,-758.292608,9
146498,CNc1[nH]cc(O)c1Cl,3.1982,80.0,-0.1617,0.04249,0.20419,0.120425,31.582,-839.539535,-839.530626,-839.529682,-839.573709,9
146499,C[N]C1=[SH]C=C(C=O)N1,-0.2415,92.96,-0.20991,-0.07082,0.13909,0.108568,31.968,-776.957708,-776.948587,-776.947642,-776.993101,9
146500,C[N]C1=[SH]C=C(CO)N1,-1.0504,90.18,-0.19471,0.00359,0.1983,0.131858,34.998,-778.133222,-778.123269,-778.122325,-778.169126,9
146501,C#Cc1csc(=NC)[nH]1,1.9789,98.65,-0.19492,-0.0288,0.16612,0.107934,33.68,-739.773883,-739.764538,-739.763594,-739.808711,9
146502,C#CC1=CNC([N]C)=[SH]1,-0.1464,100.09,-0.19479,-0.02505,0.16974,0.108038,33.651,-739.769176,-739.75987,-739.758925,-739.803551,9
146503,CN=c1[nH]c(C#N)cs1,-2.0585,91.75,-0.21617,-0.05274,0.16343,0.097585,31.574,-755.875642,-755.866607,-755.865662,-755.91066,9
146504,CN=c1[nH]cc(C#N)s1,-4.0562,92.51,-0.21703,-0.04757,0.16946,0.097998,31.294,-755.872527,-755.863642,-755.862698,-755.906771,9
146505,CNc1[nH]c(N)cc1Cl,2.7441,85.66,-0.13433,0.05591,0.19024,0.131012,30.111,-819.659867,-819.651362,-819.650418,-819.693815,9
146506,C[N]C1=[SH]C(C)=C(N)N1,-3.4702,95.26,-0.1758,0.02058,0.19638,0.143832,36.893,-758.268098,-758.257774,-758.25683,-758.303749,9
146507,C#CC1=N[SH]=C([N]C)N1,-1.3872,93.02,-0.21615,-0.04696,0.16919,0.096512,32.191,-755.826292,-755.817174,-755.816229,-755.861712,9
146508,CNC1=C(C)[SH]=C([NH])N1,3.7822,93.8,-0.17875,0.01372,0.19247,0.144763,35.976,-758.263887,-758.253955,-758.253011,-758.299126,9
146509,CNc1[nH]c(O)cc1Cl,0.9505,80.43,-0.15199,0.04165,0.19364,0.119503,27.913,-839.533352,-839.525625,-839.524681,-839.566342,9
146510,CN=c1[nH]c(O)c(C)s1,-3.2941,90.57,-0.17948,0.014,0.19348,0.131028,36.128,-778.146266,-778.135959,-778.135014,-778.182131,9
146512,CNc1[nH]nc(C)c1Cl,-3.4671,83.56,-0.18888,0.03653,0.22541,0.132725,29.075,-819.663456,-819.655436,-819.654492,-819.696587,9
146513,C=CC1=NNC([N]C)=[SH]1,1.0972,98.19,-0.20637,-0.05119,0.15518,0.120052,33.348,-757.037408,-757.02782,-757.026876,-757.073087,9
146514,C#CC1=NNC([N]C)=[SH]1,-0.358,95.57,-0.21504,-0.04982,0.16522,0.096257,32.498,-755.802338,-755.793195,-755.792251,-755.83671,9
146515,CNc1[nH]sc(=O)c1C,-6.6946,90.33,-0.20868,-0.00902,0.19966,0.132027,35.367,-778.156975,-778.146906,-778.145961,-778.192642,9
146516,CNc1nn(C)cc1Cl,-1.264,86.03,-0.18627,0.02598,0.21225,0.133288,32.033,-819.664293,-819.654891,-819.653947,-819.70013,9
146517,C=Cc1nnc(NC)s1,1.6429,98.54,-0.21015,-0.04237,0.16778,0.12012,31.437,-757.050799,-757.041894,-757.04095,-757.085232,9
146518,C#Cc1nnc(NC)s1,-3.2209,95.06,-0.2158,-0.04061,0.17519,0.096149,30.516,-755.814067,-755.805643,-755.804699,-755.847593,9
146519,CNc1n[nH]c(C)c1Cl,-0.8945,84.6,-0.18702,0.02723,0.21425,0.132969,30.927,-819.673063,-819.664282,-819.663338,-819.707279,9
146520,C=Cc1snnc1NC,0.0991,96.35,-0.20797,-0.06611,0.14186,0.120647,32.778,-757.034996,-757.025815,-757.02487,-757.069678,9
146521,C#Cc1snnc1NC,3.8007,90.76,-0.20745,-0.06182,0.14563,0.096057,30.653,-755.804516,-755.796059,-755.795114,-755.838086,9
146522,CNc1noc(C)c1Cl,0.2956,80.36,-0.22941,-0.00688,0.22253,0.121496,32.313,-839.522357,-839.513029,-839.512085,-839.557645,9
146523,C=Cc1csnc1NC,1.9204,97.02,-0.20496,-0.03121,0.17375,0.133682,33.029,-741.011593,-741.0027,-741.001756,-741.04549,9
146524,C#Cc1csnc1NC,-2.405,94.29,-0.20292,-0.03212,0.1708,0.108317,31.382,-739.784872,-739.776277,-739.775333,-739.818672,9
146525,CNc1nscc1C#N,0.7969,86.9,-0.22079,-0.05318,0.16761,0.098545,28.832,-755.884092,-755.876165,-755.87522,-755.917113,9
146526,CNc1nscc1CN,3.0779,91.26,-0.19469,-0.00584,0.18885,0.146486,34.116,-758.266897,-758.25765,-758.256706,-758.301241,9
146527,CNc1nscc1C=O,0.7797,88.08,-0.21291,-0.06516,0.14775,0.109635,31.119,-776.969129,-776.960341,-776.959397,-777.003631,9
146528,CNc1nscc1CO,-0.9179,87.03,-0.20457,-0.01859,0.18598,0.133821,33.51,-778.136782,-778.127663,-778.126719,-778.171063,9
146529,CNc1nscc1OC,-2.4855,87.87,-0.19241,-0.00047,0.19194,0.132734,33.883,-778.135979,-778.1265,-778.125555,-778.170872,9
146530,CNc1nsc(C)c1Cl,0.0451,95.59,-0.21701,-0.02409,0.19292,0.118627,33.961,-1162.533877,-1162.524067,-1162.523123,-1162.570018,9
146531,CNc1nsc(C)c1C,0.2782,95.19,-0.19813,-0.00188,0.19625,0.155297,36.612,-742.227567,-742.217194,-742.21625,-742.263582,9
146532,CNc1nsc(C)c1N,-0.6278,92.27,-0.19146,0.00204,0.1935,0.145054,35.895,-758.274392,-758.264462,-758.263518,-758.309371,9
146533,CNc1nsc(C)c1O,-0.4554,88.61,-0.18519,-0.00133,0.18386,0.131086,32.047,-778.145087,-778.136299,-778.135355,-778.178805,9
146534,C=Cc1nc(NC)ns1,0.269,94.43,-0.20515,-0.05701,0.14814,0.121164,30.708,-757.077266,-757.06872,-757.067776,-757.111254,9
146535,C#Cc1nc(NC)ns1,-0.308,91.9,-0.21318,-0.05861,0.15457,0.096913,30.101,-755.842804,-755.834419,-755.833475,-755.876425,9
146536,CNc1nsc(N)c1C,0.2421,91.65,-0.2027,0.00429,0.20699,0.14515,35.923,-758.269395,-758.259591,-758.258647,-758.304015,9
146537,CNc1nsc(O)c1C,0.1198,87.6,-0.19418,0.0014,0.19558,0.131162,34.141,-778.150628,-778.140857,-778.139913,-778.185766,9
146538,C=Cc1nsnc1NC,0.7253,93.64,-0.21119,-0.05466,0.15653,0.121521,32.275,-757.065772,-757.056788,-757.055844,-757.100205,9
146539,C#Cc1nsnc1NC,3.0243,90.39,-0.2129,-0.0548,0.1581,0.096722,30.13,-755.835252,-755.826889,-755.825945,-755.868895,9
146540,C[N]C1=C[CH]S(=O)(=O)N1,3.723,80.64,-0.25826,-0.07655,0.18171,0.108302,31.783,-814.023175,-814.014523,-814.013579,-814.056915,9
146541,CN=C1NS(=O)(=O)CO1,-1.7799,72.29,-0.25842,0.01804,0.27646,0.108041,31.623,-851.157411,-851.148506,-851.147562,-851.191962,9
146542,CNC1=NS(=O)(=O)CO1,-5.703,70.66,-0.25873,0.01318,0.27191,0.108633,29.669,-851.179314,-851.170999,-851.170054,-851.213334,9
146543,CNc1occ(C)c1Cl,1.6387,85.18,-0.17403,0.04011,0.21414,0.132086,32.745,-823.494921,-823.485519,-823.484575,-823.529897,9
146544,CNc1oc(C)cc1Cl,-1.0596,86.14,-0.18345,0.02611,0.20956,0.133036,33.621,-823.495533,-823.485965,-823.485021,-823.531121,9
146545,CNc1occ(Cl)c1C,-3.3645,84.87,-0.17687,0.03365,0.21052,0.132076,32.616,-823.490199,-823.480815,-823.47987,-823.52624,9
146546,CNc1occ(Cl)c1N,-3.0312,81.44,-0.14919,0.03668,0.18587,0.119233,28.162,-839.526322,-839.51856,-839.517616,-839.559296,9
146547,CNc1occ(N)c1Cl,-0.3781,80.19,-0.16099,0.05008,0.21107,0.120052,31.915,-839.534624,-839.525533,-839.524589,-839.569555,9
146548,CNc1oc(N)cc1Cl,-2.6487,82.16,-0.14523,0.05906,0.20429,0.119317,30.113,-839.537565,-839.528884,-839.52794,-839.572096,9
146549,CN=c1o[nH]c(C)c1Cl,2.6005,86.04,-0.21293,-0.02396,0.18897,0.120305,32.738,-839.500192,-839.490697,-839.489753,-839.535962,9
146550,C[N]C1=N[CH]S(=O)(=O)O1,-2.303,73.23,-0.29069,-0.10633,0.18436,0.0842,29.379,-849.955565,-849.947352,-849.946408,-849.989082,9
146551,CNc1scc2c1CC2,1.6182,97.43,-0.17301,0.01478,0.18779,0.144511,31.947,-724.915592,-724.906883,-724.905938,-724.949736,9
146552,C[N]C1=[SH]C=C2CCN21,-3.2119,95.05,-0.18384,0.01544,0.19928,0.133216,29.87,-740.977573,-740.96955,-740.968606,-741.010867,9
146553,CNc1scc2c1NC2,1.0242,93.55,-0.14886,0.02047,0.16933,0.132009,28.518,-740.936139,-740.92854,-740.927596,-740.968733,9
146554,CNc1scc2c1OC2,0.6905,89.01,-0.19286,-0.00204,0.19082,0.121774,31.366,-760.821763,-760.8132,-760.812256,-760.856216,9
146555,CNc1scc2c1CN2,-1.0833,93.18,-0.16303,0.02191,0.18494,0.132253,30.499,-740.946034,-740.937646,-740.936702,-740.979762,9
146556,CNc1scc2c1CO2,-3.461,88.68,-0.18021,0.01012,0.19033,0.12082,30.458,-760.827804,-760.8194,-760.818455,-760.86155,9
146557,C=Cc1ccsc1NC,-0.4971,101.58,-0.2004,-0.01698,0.18342,0.144718,34.302,-724.947107,-724.937789,-724.936844,-724.981942,9
146558,C#Cc1ccsc1NC,-0.7359,99.1,-0.17987,0.00214,0.18201,0.119414,32.98,-723.723728,-723.714826,-723.713882,-723.757537,9
146559,CNc1sccc1C#N,2.4464,91.01,-0.20326,-0.01836,0.1849,0.109633,30.547,-739.827561,-739.81904,-739.818096,-739.861517,9
146560,CNc1sccc1CN,1.1685,95.41,-0.17763,0.011,0.18863,0.157465,35.935,-742.193618,-742.183929,-742.182985,-742.228765,9
146561,CNc1sccc1CO,0.1926,91.66,-0.18123,0.00859,0.18982,0.144814,34.879,-762.081906,-762.072458,-762.071514,-762.116491,9
146562,CNc1sccc1OC,-1.1127,92.74,-0.15918,0.01546,0.17464,0.142658,32.152,-762.062395,-762.053476,-762.052532,-762.097367,9
146563,CNc1scc(C)c1Cl,1.2021,99.95,-0.18169,0.00623,0.18792,0.128867,32.545,-1146.471268,-1146.462336,-1146.461392,-1146.505496,9
146564,CNc1sc(C)cc1Cl,-0.033,102.03,-0.179,0.00442,0.18342,0.128829,32.516,-1146.470717,-1146.461636,-1146.460692,-1146.505325,9
146565,CNc1scc(C)c1C,-0.61,99.8,-0.17854,0.01947,0.19801,0.166481,37.879,-726.162087,-726.151569,-726.150625,-726.198059,9
146566,CNc1sc(C)cc1C,-0.1481,100.17,-0.20124,0.00192,0.20316,0.166836,37.44,-726.161356,-726.150889,-726.149945,-726.197462,9
146567,CNc1scc(C)c1N,-0.0127,95.81,-0.18808,0.00733,0.19541,0.156464,36.857,-742.210073,-742.200077,-742.199132,-742.245198,9
146568,CNc1sc(C)cc1N,-0.4767,97.01,-0.18453,0.00556,0.19009,0.156277,36.986,-742.209607,-742.199464,-742.198519,-742.245102,9
146569,CNc1scc(C)c1O,-1.2494,91.55,-0.20318,0.00176,0.20494,0.144181,35.49,-762.090505,-762.080752,-762.079808,-762.125551,9
146570,CNc1sc(C)cc1O,-0.7021,92.26,-0.19843,-0.00073,0.1977,0.14416,35.49,-762.089821,-762.080024,-762.07908,-762.125028,9
146571,CNc1scc(Cl)c1C,-3.1045,101.15,-0.18256,0.00987,0.19243,0.128323,32.644,-1146.475006,-1146.46588,-1146.464935,-1146.509879,9
146572,CNc1scc(Cl)c1N,1.6242,97.38,-0.18641,0.00373,0.19014,0.11894,35.131,-1162.522538,-1162.512704,-1162.51176,-1162.558068,9
146573,C[N]C1=[SH]C=C(C)N1C,-2.8722,97.35,-0.18186,0.02286,0.20472,0.154855,36.359,-742.213466,-742.203137,-742.202192,-742.250074,9
146574,CN=C1[SH]=C(C)CN1C,-2.035,98.71,-0.18144,0.02054,0.20198,0.154718,36.481,-742.213211,-742.202674,-742.20173,-742.249874,9
146575,C[N]C1=[SH]C=C(C)N1N,1.5055,93.96,-0.18623,0.02131,0.20754,0.14385,36.05,-758.237301,-758.227158,-758.226213,-758.272646,9
146576,C[N]C1=[SH]C(C)=CN1N,1.1694,95.17,-0.18624,0.01808,0.20432,0.143869,36.043,-758.23509,-758.224833,-758.223889,-758.270801,9
146577,C[N]C1=[SH]C=C(C)N1O,1.431,91.27,-0.18432,0.01146,0.19578,0.130345,35.465,-778.092837,-778.082785,-778.081841,-778.128393,9
146578,C[N]C1=[SH]C(C)=CN1O,-1.774,92.7,-0.18367,0.00812,0.19179,0.130312,35.474,-778.089387,-778.079172,-778.078228,-778.125692,9
146579,C=CN1C=C[SH]=C1[N]C,-0.1214,96.71,-0.19288,0.00155,0.19443,0.132384,33.419,-740.997228,-740.988121,-740.987177,-741.031566,9
146580,C[N]C1=[SH]C=CN1[CH][NH],-0.2536,93.39,-0.20316,-0.0217,0.18146,0.121478,32.124,-757.065777,-757.056789,-757.055845,-757.100499,9
146581,C[N]C1=[SH]C=CN1C=O,-1.8522,87.71,-0.21592,-0.03758,0.17834,0.108924,31.203,-776.962743,-776.953843,-776.952899,-776.997929,9
146582,C=NN1C=C[SH]=C1[N]C,0.3973,94.27,-0.19984,-0.01967,0.18017,0.120389,32.36,-757.024783,-757.015932,-757.014988,-757.058797,9
146583,CNc1scc(N)c1Cl,-0.4814,96.29,-0.16676,0.01126,0.17802,0.116985,31.586,-1162.517438,-1162.508844,-1162.5079,-1162.551208,9
146584,CNc1scc(N)c1C,0.0069,96.36,-0.17121,0.0256,0.19681,0.155888,37.672,-742.209082,-742.198828,-742.197883,-742.24432,9
146585,CNc1sc(C)nc1C,-1.9941,97.58,-0.18392,0.00137,0.18529,0.154662,36.874,-742.222709,-742.212125,-742.211181,-742.259647,9
146586,CNc1scc(N)c1N,0.2963,92.55,-0.18805,0.01291,0.20096,0.145961,36.382,-758.25742,-758.247676,-758.246732,-758.292285,9
146587,CNc1sc(C)nc1N,0.9018,92.93,-0.18945,-0.00961,0.17984,0.14468,35.975,-758.273447,-758.263422,-758.262477,-758.309154,9
146588,CNc1scc(N)c1O,1.6059,88.64,-0.17775,0.01183,0.18958,0.133075,35.704,-778.130999,-778.121264,-778.12032,-778.165905,9
146589,CNc1sc(C)nc1O,-0.0227,89.23,-0.18561,-0.01133,0.17428,0.131825,35.195,-778.15097,-778.140914,-778.13997,-778.187302,9
146590,C[N]C1=[SH]C=C(N)N1C,3.4711,93.6,-0.17407,0.02764,0.20171,0.144144,36.09,-758.260344,-758.250264,-758.24932,-758.295742,9
146591,C[N]C1=[SH]C(C)=NN1C,1.3127,95.18,-0.20003,-0.00193,0.1981,0.142647,35.597,-758.255178,-758.244687,-758.243743,-758.292516,9
146592,CNc1scc(O)c1C,1.0502,91.52,-0.16804,0.02284,0.19088,0.142334,31.56,-762.081833,-762.073524,-762.07258,-762.114794,9
146593,CNc1scc(O)c1N,-0.5273,88.13,-0.18521,0.01101,0.19622,0.133082,35.82,-778.134318,-778.124646,-778.123702,-778.169127,9
146594,CN=C1[SH]=CC(O)N1C,3.0201,88.93,-0.1797,0.02123,0.20093,0.131432,35.296,-778.139029,-778.128979,-778.128035,-778.17481,9
146595,C=Cc1ncsc1NC,-2.7913,101.19,-0.18153,-0.00608,0.17545,0.13167,32.483,-741.006412,-740.997279,-740.996335,-741.041414,9
146596,C#Cc1ncsc1NC,2.1111,95.49,-0.19041,-0.01075,0.17966,0.107837,31.766,-739.776839,-739.768164,-739.76722,-739.810511,9
146597,CNc1scnc1C#N,-5.7626,88.44,-0.21653,-0.02971,0.18682,0.097983,29.256,-755.883324,-755.875168,-755.874224,-755.916719,9
146598,CNc1scnc1CN,1.5979,91.38,-0.19575,-0.00384,0.19191,0.145163,34.958,-758.251446,-758.241648,-758.240704,-758.287681,9
146599,CNc1scnc1CO,-0.2947,87.73,-0.19607,-0.01083,0.18524,0.133334,34.101,-778.132396,-778.123041,-778.122097,-778.167276,9
146600,CNc1scnc1OC,-1.0541,89.9,-0.16732,-0.001,0.16632,0.131052,33.003,-778.129329,-778.119712,-778.118768,-778.16535,9
146601,CNc1sc(N)cc1Cl,-2.2648,98.32,-0.19412,-0.00155,0.19257,0.11856,35.505,-1162.517255,-1162.507266,-1162.506322,-1162.553552,9
146602,CNc1sc(N)cc1C,0.1011,97.54,-0.13762,0.02761,0.16523,0.152543,32.244,-742.198927,-742.189969,-742.189025,-742.233252,9
146603,CNc1sc(N)cc1N,0.448,94.15,-0.17057,0.01994,0.19051,0.14539,36.968,-758.25455,-758.244609,-758.243664,-758.28939,9
146604,CNc1sc(N)cc1O,0.0051,89.41,-0.1795,0.01327,0.19277,0.133227,35.514,-778.13491,-778.125295,-778.12435,-778.169531,9
146605,C[N]C1=[SH]C(N)=CN1C,2.7206,95.14,-0.17118,0.01677,0.18795,0.14352,36.435,-758.253743,-758.243244,-758.242299,-758.290611,9
146606,C=CN1N=C[SH]=C1[N]C,-0.9061,95.94,-0.20629,-0.02418,0.18211,0.120171,30.471,-757.037533,-757.029226,-757.028282,-757.071068,9
146607,CNc1sc(N)nc1C,-0.1938,93.51,-0.1983,0.00525,0.20355,0.144513,36.333,-758.274633,-758.264665,-758.26372,-758.309824,9
146608,CNC1=C(C)NC([NH])=[SH]1,-3.3862,94.09,-0.17772,0.0145,0.19222,0.144113,36.445,-758.260523,-758.25042,-758.249476,-758.296175,9
146609,CNc1sc(O)cc1C,-2.2595,92.77,-0.15589,0.0098,0.16569,0.141189,31.984,-762.078093,-762.069207,-762.068263,-762.112271,9
146610,CNc1sc(O)cc1N,-0.8003,89.13,-0.18051,0.00862,0.18913,0.132707,36.045,-778.131042,-778.121154,-778.120209,-778.166048,9
146611,CN=C1[SH]=C(O)CN1C,-2.2727,90.07,-0.17549,0.01331,0.1888,0.130609,33.697,-778.128194,-778.118633,-778.117689,-778.16325,9
146612,CNC1=[SH]C(=O)N[C]1C,-3.545,88.4,-0.20723,0.00959,0.21682,0.132721,34.701,-778.170748,-778.161124,-778.16018,-778.205761,9
146613,CNC1=[SH]C(=O)N[C]1C,-3.5445,88.4,-0.20723,0.00959,0.21682,0.13272,34.702,-778.170749,-778.161125,-778.160181,-778.205762,9
146614,CN=c1snc2n1CC2,-2.3594,89.99,-0.20836,-0.00064,0.20772,0.121827,28.659,-757.035963,-757.028139,-757.027195,-757.069171,9
146615,CNc1snc2c1CN2,-2.9211,88.66,-0.19038,0.00761,0.19799,0.121193,28.982,-757.008412,-757.000339,-756.999395,-757.041792,9
146616,CNc1snc2c1CO2,3.6984,84.54,-0.21054,0.00181,0.21235,0.109768,28.949,-776.888542,-776.880544,-776.8796,-776.921688,9
146617,CN=c1snc(C)n1C,-1.8723,92.33,-0.20383,0.00649,0.21032,0.1433,35.211,-758.273792,-758.263629,-758.262684,-758.309873,9
146618,C=CN1C=N[SH]=C1[N]C,1.2808,93.3,-0.21488,-0.02683,0.18805,0.120447,32.35,-757.054296,-757.044941,-757.043997,-757.091352,9
146619,CNc1snc(N)c1C,1.2338,92.24,-0.19574,0.01498,0.21072,0.144717,36.253,-758.274722,-758.26476,-758.263816,-758.309664,9
146620,CNC1=[SH]NC(=O)[C]1C,5.276,89.36,-0.19893,-0.0152,0.18373,0.130246,30.368,-778.155507,-778.147022,-778.146078,-778.189217,9
146621,C[N]C1=C2CCC2NS1,-2.7228,97.68,-0.18806,-0.01253,0.17553,0.132057,31.315,-740.95252,-740.943845,-740.942901,-740.986653,9
146622,CN=c1s[nH]c2c1NC2,2.1791,93.99,-0.19732,-0.02187,0.17545,0.121555,31.76,-756.980708,-756.971998,-756.971054,-757.014711,9
146623,C[N]C1=[SH]NC2=C1OC2,1.8267,89.62,-0.20316,-0.03056,0.1726,0.108839,31.003,-776.850748,-776.842105,-776.841161,-776.884898,9
146624,C=CC1=CN[SH]=C1[N]C,-0.36,100.52,-0.19666,-0.03127,0.16539,0.131895,34.063,-740.984509,-740.97507,-740.974126,-741.019444,9
146625,C#CC1=CN[SH]=C1[N]C,0.8578,97.07,-0.19271,-0.02173,0.17098,0.106906,32.281,-739.751872,-739.742839,-739.741894,-739.786419,9
146626,C[N]C1=[SH]NC=C1C#N,-3.8869,90.38,-0.21707,-0.04183,0.17524,0.096852,29.953,-755.858391,-755.849749,-755.848805,-755.892933,9
146627,C[N]C1=[SH]NC=C1CN,-1.0799,94.63,-0.19818,-0.0143,0.18388,0.144496,35.412,-758.232422,-758.222536,-758.221592,-758.267919,9
146628,C[N]C1=[SH]NC=C1C=O,3.1013,91.09,-0.21258,-0.04017,0.17241,0.107292,30.747,-776.931684,-776.922771,-776.921827,-776.966783,9
146629,C[N]C1=[SH]NC=C1CO,0.622,90.88,-0.2048,-0.02146,0.18334,0.131887,34.653,-778.112578,-778.102827,-778.101883,-778.148018,9
146630,C[N]C1=[SH]NC(C)=C1Cl,1.958,100.27,-0.19358,-0.02359,0.16999,0.116115,33.768,-1162.509711,-1162.499812,-1162.498868,-1162.546189,9
146631,C[N]C1=[SH]NC(C)=C1C,-2.6699,99.92,-0.19558,-0.01189,0.18369,0.154195,37.037,-742.203655,-742.193196,-742.192252,-742.2396,9
146632,C[N]C1=[SH]NC(C)=C1N,-1.9819,97.32,-0.18442,-0.01238,0.17204,0.143653,36.458,-758.250815,-758.24066,-758.239715,-758.286138,9
146633,C[N]C1=[SH]NC(C)=C1O,-3.4912,93.0,-0.19272,-0.01461,0.17811,0.130634,35.73,-778.119106,-778.109003,-778.108059,-778.154644,9
146634,C=Cc1nnsc1NC,0.7797,95.77,-0.20473,-0.03186,0.17287,0.120137,31.581,-757.029901,-757.021166,-757.020221,-757.063955,9
146635,C#Cc1nnsc1NC,-1.2676,92.25,-0.21493,-0.03449,0.18044,0.095716,30.918,-755.806474,-755.797943,-755.796999,-755.840071,9
146636,CN(CC1CC1)C(N)=S,5.5748,99.11,-0.19447,0.00484,0.19931,0.180404,37.683,-743.384469,-743.373994,-743.37305,-743.421688,9
146637,Cc1ccc(N(C)C)s1,1.2619,101.72,-0.17493,0.01478,0.18971,0.166952,36.758,-726.152051,-726.1419,-726.140955,-726.187619,9
146638,CNCc1ccc(C)s1,-0.1049,99.8,-0.21138,-0.00253,0.20885,0.167834,35.909,-726.154103,-726.144076,-726.143132,-726.190105,9
146639,Cc1csc(N(C)C)c1,1.2021,100.51,-0.17793,0.01817,0.1961,0.166809,36.923,-726.152534,-726.142385,-726.141441,-726.188075,9
146640,CNCc1cc(C)cs1,-1.0255,97.32,-0.21522,-0.00542,0.2098,0.167962,35.997,-726.153976,-726.144053,-726.143109,-726.190025,9
146641,CN(C)c1cc(Cl)c[nH]1,-3.4669,88.69,-0.18625,0.03787,0.22412,0.145651,34.153,-803.611524,-803.602192,-803.601248,-803.646467,9
146642,CNCc1cc(Cl)c[nH]1,3.7905,89.26,-0.20426,0.03226,0.23652,0.146976,33.091,-803.617548,-803.608438,-803.607494,-803.652483,9
146643,CN(C)c1cc(Cl)co1,2.9605,85.87,-0.18781,0.02404,0.21185,0.133148,32.924,-823.483619,-823.474448,-823.473504,-823.518393,9
146644,CNCc1cc(Cl)co1,-1.7927,84.86,-0.2253,0.003,0.2283,0.134023,31.933,-823.480832,-823.471828,-823.470884,-823.516186,9
146645,CN(C)c1cc(Cl)cs1,-3.3498,101.56,-0.19095,0.00103,0.19198,0.129858,34.785,-1146.465272,-1146.455604,-1146.454659,-1146.500856,9
146646,CNCc1cc(Cl)cs1,-2.5916,98.47,-0.22762,-0.01753,0.21009,0.130953,33.732,-1146.465323,-1146.45596,-1146.455016,-1146.501235,9
146647,CN(C)c1ccc(N)s1,-0.3632,97.86,-0.16321,0.0215,0.18471,0.155917,36.61,-742.193858,-742.183851,-742.182907,-742.229431,9
146648,CNCc1ccc(N)s1,0.5092,97.59,-0.18515,0.01004,0.19519,0.156805,35.93,-742.200052,-742.19018,-742.189235,-742.23565,9
146649,Cc1cc(N(C)C)sn1,-3.1952,96.23,-0.2005,0.00392,0.20442,0.155271,35.767,-742.211992,-742.201955,-742.201011,-742.24748,9
146650,CNCc1cc(C)ns1,1.9245,93.73,-0.23452,-0.01681,0.21771,0.156297,34.783,-742.209777,-742.200091,-742.199147,-742.245388,9
146651,CN(C)c1ccc(O)s1,-1.5878,92.89,-0.17554,0.01094,0.18648,0.143303,35.681,-762.070381,-762.060576,-762.059632,-762.105552,9
146652,CNCc1ccc(O)s1,0.5777,91.73,-0.19922,0.00479,0.20401,0.144115,34.961,-762.073845,-762.063988,-762.063043,-762.109757,9
146653,Cc1cc(N(C)C)ns1,-0.6907,96.05,-0.18909,-0.00629,0.1828,0.154926,33.863,-742.214458,-742.204818,-742.203874,-742.250177,9
146654,CNCc1cc(C)sn1,2.2484,92.69,-0.21706,-0.02462,0.19244,0.156216,34.885,-742.208863,-742.199008,-742.198063,-742.245207,9
146655,CN(C)c1cc(N)cs1,0.6798,96.88,-0.16835,0.02498,0.19333,0.156097,36.803,-742.19903,-742.189096,-742.188152,-742.234061,9
146656,CNCc1cc(N)cs1,-0.6178,96.32,-0.18953,0.00429,0.19382,0.157065,35.796,-742.201671,-742.191976,-742.191032,-742.236893,9
146657,CN(C)c1cc(N)ns1,-2.5196,92.64,-0.19317,0.01357,0.20674,0.144966,35.355,-758.264862,-758.255218,-758.254274,-758.299558,9
146658,CNCc1cc(N)ns1,0.8874,91.86,-0.20765,-0.00983,0.19782,0.145745,34.483,-758.263543,-758.254146,-758.253201,-758.298506,9
146659,CN(C)c1cc(N)sn1,-0.4179,92.95,-0.18774,0.00885,0.19659,0.144623,35.664,-758.26232,-758.252474,-758.25153,-758.297435,9
146660,CNCC1=CC([NH])=[SH]N1,-1.5594,93.06,-0.20553,-0.02081,0.18472,0.144877,34.75,-758.231455,-758.221948,-758.221004,-758.267092,9
146661,CN(C)c1cc(O)cs1,-1.3358,92.63,-0.17145,0.02625,0.1977,0.142984,34.04,-762.076912,-762.067668,-762.066724,-762.11134,9
146662,CNCc1cc(O)cs1,-0.1769,89.81,-0.20574,-0.0006,0.20514,0.144758,34.61,-762.077391,-762.068036,-762.067091,-762.11246,9
146663,CN(C)C1=[SH]NC(=O)[CH]1,-5.571,89.93,-0.2089,-0.01489,0.19401,0.132161,34.275,-778.144334,-778.134766,-778.133822,-778.179221,9
146664,CNCC1=[SH]NC(=O)[CH]1,3.2036,87.8,-0.21771,-0.02886,0.18885,0.132745,33.594,-778.139672,-778.130201,-778.129257,-778.175176,9
146665,CN(C)c1cc(O)sn1,0.0433,88.28,-0.1955,-0.00233,0.19317,0.132178,34.427,-778.137159,-778.127508,-778.126564,-778.172224,9
146666,CNCc1cc(O)sn1,1.0729,87.05,-0.22131,-0.01492,0.20639,0.132722,33.665,-778.127877,-778.118499,-778.117555,-778.163223,9
146667,CN(C)c1cc(=O)s[nH]1,-7.3529,90.24,-0.20365,-0.00682,0.19683,0.131291,31.249,-778.143155,-778.134418,-778.133474,-778.177387,9
146668,CNCc1cc(=O)s[nH]1,5.0847,88.02,-0.21603,-0.02497,0.19106,0.132776,33.978,-778.137737,-778.1283,-778.127355,-778.172968,9
146669,CN(C)C1CCS1(=O)=O,-3.0077,84.39,-0.21984,0.04723,0.26707,0.165675,36.672,-800.34308,-800.333035,-800.332091,-800.378312,9
146670,CNCC1CCS1(=O)=O,0.5367,82.8,-0.22815,0.0478,0.27595,0.166833,35.783,-800.349557,-800.339704,-800.33876,-800.385274,9
146671,Cc1sccc1N(C)C,-1.2584,97.91,-0.19443,-0.00115,0.19328,0.167058,36.442,-726.148446,-726.138601,-726.137657,-726.183398,9
146672,CNCc1ccsc1C,-1.0012,98.39,-0.21799,-0.00101,0.21698,0.167787,35.921,-726.153117,-726.143124,-726.14218,-726.189296,9
146673,CN(C)c1ccsc1N,-1.2642,94.36,-0.18682,0.00959,0.19641,0.156063,36.205,-742.195083,-742.185375,-742.184431,-742.230307,9
146674,CNCc1ccsc1N,-0.1373,95.12,-0.19839,0.00558,0.20397,0.156891,35.846,-742.197845,-742.187982,-742.187038,-742.233436,9
146675,CN(C)c1ccsc1O,0.6284,91.35,-0.17936,0.00108,0.18044,0.143532,35.497,-762.06685,-762.057225,-762.056281,-762.10151,9
146676,CNCc1ccsc1O,0.1241,90.91,-0.20598,0.00277,0.20875,0.144263,34.947,-762.074332,-762.064634,-762.063689,-762.109815,9
146677,CN(CC1CN1)C(N)=S,-7.0059,95.21,-0.18678,0.01413,0.20091,0.170047,35.929,-759.432124,-759.422261,-759.421317,-759.467886,9
146678,CNCC1CN1C(N)=S,-1.0092,95.96,-0.20596,-0.01581,0.19015,0.168359,37.129,-759.420931,-759.410471,-759.409527,-759.457932,9
146679,Cc1ncc(N(C)C)s1,-2.5672,98.24,-0.18045,0.00561,0.18606,0.154622,34.127,-742.209884,-742.200229,-742.199285,-742.245261,9
146680,CNCc1cnc(C)s1,1.2061,94.09,-0.22486,-0.01495,0.20991,0.156374,34.869,-742.211565,-742.201725,-742.200781,-742.247646,9
146681,CN(C)c1cnc(N)s1,-0.8594,93.52,-0.17808,0.01085,0.18893,0.144749,35.422,-758.259784,-758.250125,-758.249181,-758.294736,9
146682,CNCc1cnc(N)s1,-0.2085,92.37,-0.20677,-0.00367,0.2031,0.145534,34.77,-758.26318,-758.253566,-758.252621,-758.298742,9
146683,CN(C)C1=[SH]C(=O)N[CH]1,-4.2178,88.36,-0.18884,0.01286,0.2017,0.132612,34.248,-778.156338,-778.146948,-778.146003,-778.191003,9
146684,CNCC1=[SH]C(=O)N[CH]1,2.0045,86.04,-0.21607,0.00099,0.21706,0.133754,33.363,-778.160184,-778.150966,-778.150022,-778.195364,9
146685,CNCC1CNC(=S)N1,-5.8457,95.17,-0.19836,0.00713,0.20549,0.1712,34.861,-759.46453,-759.454935,-759.453991,-759.500088,9
146686,CN(C)c1c[nH]cc1Cl,1.0677,87.76,-0.16691,0.04354,0.21045,0.145137,32.75,-803.601413,-803.592431,-803.591487,-803.636169,9
146687,CNCc1c[nH]cc1Cl,-1.4439,87.06,-0.21069,0.03361,0.2443,0.146678,33.401,-803.61158,-803.602361,-803.601416,-803.646746,9
146688,CN(C)C1=CNC([NH])=[SH]1,-3.4184,94.16,-0.17459,0.00962,0.18421,0.144344,35.608,-758.248464,-758.238778,-758.237834,-758.283413,9
146689,CNCC1=CNC([NH])=[SH]1,3.4212,92.23,-0.18712,0.01253,0.19965,0.145684,34.62,-758.252306,-758.242869,-758.241925,-758.287348,9
146690,CN(C)C1=[SH]C(=O)N[CH]1,-4.2197,88.36,-0.18879,0.01287,0.20166,0.132615,34.247,-778.156335,-778.146945,-778.146001,-778.191,9
146691,CNCC1=[SH]C(=O)N[CH]1,2.0044,86.04,-0.21607,0.00099,0.21706,0.133754,33.363,-778.160183,-778.150966,-778.150022,-778.195364,9
146692,CN(C)C1=CN[SH]=C1[NH],-0.148,93.93,-0.18444,-0.01697,0.16747,0.144827,34.617,-758.225449,-758.216239,-758.215295,-758.259557,9
146693,CNCC1=CN[SH]=C1[NH],-0.4469,92.19,-0.20414,-0.01844,0.1857,0.145219,34.399,-758.22801,-758.218643,-758.217698,-758.263064,9
146694,CN(C)c1c[nH]sc1=O,1.0036,88.9,-0.19724,-0.0298,0.16744,0.132665,33.771,-778.130805,-778.121704,-778.120759,-778.16482,9
146695,CNCc1c[nH]sc1=O,-2.0587,86.99,-0.21689,-0.02797,0.18892,0.133299,33.58,-778.135943,-778.126623,-778.125678,-778.171065,9
146696,CN(C)C1CNS1(=O)=O,3.0572,79.07,-0.236,0.04004,0.27604,0.154698,35.477,-816.386601,-816.37695,-816.376006,-816.421449,9
146697,CNCC1CNS1(=O)=O,-1.6736,77.21,-0.22043,0.04158,0.26201,0.155908,35.048,-816.391852,-816.38231,-816.381366,-816.426797,9
146698,Cc1sncc1N(C)C,-2.6596,93.38,-0.20588,-0.02134,0.18454,0.155609,35.204,-742.200645,-742.190985,-742.190041,-742.235476,9
146699,CNCc1cnsc1C,-2.069,93.6,-0.22794,-0.02123,0.20671,0.156268,34.692,-742.20565,-742.195826,-742.194882,-742.241793,9
146700,CN(C)c1cnsc1O,1.3884,86.49,-0.19262,-0.01343,0.17919,0.13224,34.135,-778.120291,-778.110879,-778.109935,-778.154792,9
146701,CNCc1cnsc1O,-0.8242,86.32,-0.22455,-0.01375,0.2108,0.133063,33.487,-778.127521,-778.118112,-778.117168,-778.162901,9
146702,CN(CC1CO1)C(N)=S,3.9598,91.01,-0.20123,-0.00359,0.19764,0.156404,35.912,-779.304748,-779.2946,-779.293656,-779.341364,9
146703,CN(C)c1cocc1Cl,1.5307,82.74,-0.20379,0.01242,0.21621,0.133657,32.442,-823.473035,-823.464193,-823.463249,-823.507126,9
146704,CNCc1cocc1Cl,-0.2542,82.21,-0.22292,0.00436,0.22728,0.134219,31.904,-823.477247,-823.468272,-823.467328,-823.512502,9
146705,CN(C)C1COS1(=O)=O,-5.3045,76.62,-0.23389,0.01785,0.25174,0.142147,34.861,-836.276245,-836.266344,-836.2654,-836.311892,9
146706,CNCC1COS1(=O)=O,-2.82,74.69,-0.24006,0.02434,0.2644,0.143607,33.768,-836.282215,-836.272713,-836.271769,-836.317705,9
146707,CN(C)c1cscc1Cl,0.8039,98.93,-0.20573,-0.01299,0.19274,0.130294,34.225,-1146.461288,-1146.452026,-1146.451082,-1146.49599,9
146708,CNCc1cscc1Cl,-0.8089,97.25,-0.22361,-0.01677,0.20684,0.130952,33.692,-1146.463925,-1146.454622,-1146.453678,-1146.499522,9
146709,Cc1cscc1N(C)C,-1.4064,98.1,-0.19643,0.00327,0.1997,0.167366,36.34,-726.149868,-726.140209,-726.139265,-726.184323,9
146710,CNCc1cscc1C,1.1939,98.03,-0.22372,-0.00034,0.22338,0.168002,35.858,-726.154831,-726.145059,-726.144115,-726.190084,9
146711,CN(C)c1cscc1N,1.5328,94.78,-0.19092,0.00951,0.20043,0.156914,35.897,-742.199531,-742.19019,-742.189245,-742.233499,9
146712,CNCc1cscc1N,-0.8033,94.53,-0.20215,0.00174,0.20389,0.157221,35.523,-742.199926,-742.190389,-742.189444,-742.234817,9
146713,CN(C)c1cscc1O,0.4776,91.34,-0.18882,0.00762,0.19644,0.144065,35.217,-762.075086,-762.065761,-762.064817,-762.109134,9
146714,CNCc1cscc1O,0.0852,90.36,-0.2141,-0.00242,0.21168,0.144693,34.594,-762.078244,-762.068853,-762.067909,-762.113165,9
146715,Cc1cc(N(C)C)cs1,-1.1497,99.87,-0.1836,0.00629,0.18989,0.167059,36.674,-726.152703,-726.142626,-726.141682,-726.188439,9
146716,CNCc1csc(C)c1,-1.0889,97.91,-0.21737,-0.00056,0.21681,0.167883,35.918,-726.154132,-726.14422,-726.143276,-726.190097,9
146717,Cc1nc(N(C)C)cs1,0.6735,96.33,-0.18554,-0.00873,0.17681,0.155194,35.793,-742.218681,-742.208577,-742.207633,-742.25554,9
146718,CNCc1csc(C)n1,-0.1631,95.36,-0.21772,-0.01744,0.20028,0.155876,35.033,-742.213281,-742.203352,-742.202408,-742.249732,9
146719,CN(C)c1csc(N)c1,-0.4461,96.6,-0.17365,0.02058,0.19423,0.156012,36.776,-742.197387,-742.187453,-742.186509,-742.232539,9
146720,CNCc1csc(N)c1,0.4354,96.2,-0.19041,0.01037,0.20078,0.156755,36.003,-742.19946,-742.189637,-742.188693,-742.234999,9
146722,CNCc1csc(N)n1,2.2256,90.45,-0.20778,-0.00085,0.20693,0.145728,34.851,-758.267596,-758.258124,-758.257179,-758.302783,9
146723,CN(C)C1=C[SH]=C([NH])N1,-3.7996,92.94,-0.1804,0.01628,0.19668,0.144647,35.364,-758.253953,-758.244421,-758.243477,-758.288569,9
146724,CNCC1=C[SH]=C([NH])N1,-2.6603,92.84,-0.19321,0.01002,0.20323,0.145184,34.784,-758.252541,-758.243006,-758.242062,-758.287975,9
146725,CN(C)c1csc(O)c1,0.7208,91.88,-0.18144,0.01089,0.19233,0.143337,35.833,-762.073536,-762.063634,-762.06269,-762.10897,9
146726,CNCc1csc(O)c1,-1.1678,89.69,-0.20792,0.00269,0.21061,0.144096,35.157,-762.07386,-762.064055,-762.063111,-762.109927,9
146727,CN(C)c1csc(=O)[nH]1,6.2097,87.67,-0.17965,0.02329,0.20294,0.131937,32.665,-778.158254,-778.149173,-778.148228,-778.192907,9
146728,CNCc1csc(=O)[nH]1,-3.5742,86.01,-0.21492,0.00211,0.21703,0.133556,33.459,-778.160742,-778.151511,-778.150567,-778.19612,9
146729,CN(C)c1csc(=O)[nH]1,-5.4644,87.38,-0.19523,0.01676,0.21199,0.132787,34.038,-778.16046,-778.151191,-778.150247,-778.194896,9
146730,CNCc1csc(=O)[nH]1,-3.5098,86.6,-0.21193,0.00117,0.2131,0.133769,33.339,-778.15989,-778.150761,-778.149817,-778.194831,9
146731,Cc1nscc1N(C)C,3.0924,93.97,-0.2066,-0.01674,0.18986,0.155652,35.223,-742.204085,-742.194612,-742.193667,-742.238442,9
146732,CNCc1csnc1C,2.6254,93.68,-0.2308,-0.01993,0.21087,0.156304,34.738,-742.209024,-742.199434,-742.19849,-742.244182,9
146733,CN(C)c1csnc1N,3.1913,90.7,-0.19903,-0.00703,0.192,0.145466,34.601,-758.25994,-758.250834,-758.24989,-758.29379,9
146734,CNCc1csnc1N,-3.4896,89.2,-0.20948,-0.00869,0.20079,0.145912,34.301,-758.260248,-758.251001,-758.250057,-758.294966,9
146735,CN(C)c1cs[nH]c1=O,-0.0137,89.33,-0.19029,-0.01812,0.17217,0.132656,33.941,-778.140203,-778.13097,-778.130026,-778.17441,9
146736,CNCc1cs[nH]c1=O,-1.0355,87.94,-0.21856,-0.03019,0.18837,0.132904,33.475,-778.137912,-778.128509,-778.127565,-778.173313,9
146737,CN(C)C1CS(=O)(=O)C1,4.976,82.53,-0.23056,0.04243,0.27299,0.165645,36.392,-800.338414,-800.328613,-800.327668,-800.374247,9
146738,CNCC1CS(=O)(=O)C1,-4.3671,82.77,-0.23397,0.04113,0.2751,0.16644,36.034,-800.344422,-800.334553,-800.333609,-800.380554,9
146739,CNCC1CS(=O)(=O)N1,-4.0012,78.26,-0.23887,0.04869,0.28756,0.155867,34.731,-816.396361,-816.386955,-816.38601,-816.431174,9
146740,CNCC1CS(=O)(=O)O1,-4.514,73.97,-0.24158,0.03457,0.27615,0.143511,33.855,-836.284474,-836.275146,-836.274201,-836.319596,9
146741,Cc1cnc(N(C)C)s1,0.9257,97.88,-0.18822,0.00883,0.19705,0.15552,35.747,-742.220061,-742.209915,-742.208971,-742.255678,9
146742,CNCc1ncc(C)s1,-1.6901,94.62,-0.21861,-0.02165,0.19696,0.15655,34.905,-742.212467,-742.202665,-742.201721,-742.248563,9
146743,Cc1csc(N(C)C)n1,-1.4455,96.84,-0.18993,0.01164,0.20157,0.155258,35.948,-742.222749,-742.212627,-742.211683,-742.258303,9
146744,CNCc1nc(C)cs1,0.0768,94.95,-0.22451,-0.01975,0.20476,0.155976,35.023,-742.212654,-742.202795,-742.201851,-742.248964,9
146745,CN(C)c1ncc(N)s1,0.2289,94.18,-0.17645,0.01496,0.19141,0.14447,35.606,-758.261145,-758.251135,-758.250191,-758.296534,9
146746,CNCc1ncc(N)s1,-0.7792,91.84,-0.20273,-0.00929,0.19344,0.145272,34.852,-758.252408,-758.242738,-758.241794,-758.288361,9
146747,Cc1nsc(N(C)C)n1,-3.4038,92.18,-0.21398,-0.0023,0.21168,0.143895,34.69,-758.284372,-758.274414,-758.27347,-758.319893,9
146748,CNCc1nc(C)ns1,0.7175,88.24,-0.23209,-0.03638,0.19571,0.144735,33.799,-758.272485,-758.262885,-758.261941,-758.308495,9
146749,CN(C)c1ncc(O)s1,1.709,89.09,-0.17677,-0.002,0.17477,0.130981,31.146,-778.134571,-778.125766,-778.124822,-778.16905,9
146750,CNCc1ncc(O)s1,-1.1232,88.54,-0.21278,-0.01049,0.20229,0.1327,33.869,-778.133022,-778.123455,-778.122511,-778.168425,9
146751,CN(C)c1nc(N)cs1,1.0622,93.2,-0.1736,0.01711,0.19071,0.144646,35.758,-758.272188,-758.262305,-758.261361,-758.307259,9
146752,CNCc1nc(N)cs1,-1.8453,89.9,-0.20073,-0.01453,0.1862,0.145689,34.759,-758.264946,-758.255432,-758.254488,-758.300582,9
146753,CN(C)c1nc(O)cs1,3.1339,88.17,-0.18251,0.01366,0.19617,0.131973,32.564,-778.151906,-778.142877,-778.141933,-778.186374,9
146754,CNCc1nc(O)cs1,0.9655,86.81,-0.21744,-0.02298,0.19446,0.133236,33.288,-778.143998,-778.134788,-778.133844,-778.179446,9
146755,CNCC1NCS1(=O)=O,-3.0822,80.0,-0.24273,0.04466,0.28739,0.155891,35.177,-816.385498,-816.375808,-816.374864,-816.420555,9
146756,Cc1scnc1N(C)C,0.2167,94.12,-0.19859,-0.01734,0.18125,0.155531,35.356,-742.209281,-742.199521,-742.198577,-742.244423,9
146757,CNCc1ncsc1C,0.1331,94.07,-0.21881,-0.02033,0.19848,0.156217,34.816,-742.208185,-742.198367,-742.197423,-742.244328,9
146758,CN(C)c1ncsc1N,-0.474,92.44,-0.18258,-0.01509,0.16749,0.144628,35.267,-758.252507,-758.242737,-758.241793,-758.2877,9
146759,CNCc1ncsc1N,1.4117,91.38,-0.19491,-0.00495,0.18996,0.146061,34.195,-758.26044,-758.251226,-758.250282,-758.294867,9
146760,CN(C)c1ncsc1O,0.2256,88.18,-0.18376,-0.01583,0.16793,0.131934,34.376,-778.127267,-778.117682,-778.116738,-778.162558,9
146761,CNCc1ncsc1O,1.3894,87.11,-0.21512,-0.0189,0.19622,0.132499,33.835,-778.127843,-778.118272,-778.117328,-778.163607,9
146762,CN(C)c1[nH]ccc1Cl,2.8882,87.66,-0.184,0.04135,0.22535,0.145583,34.137,-803.60825,-803.598911,-803.597967,-803.64308,9
146763,CNCc1[nH]ccc1Cl,2.6148,87.89,-0.20394,0.03314,0.23708,0.147089,33.038,-803.617675,-803.608585,-803.607641,-803.652644,9
146764,CN(C)c1[nH]ncc1Cl,4.2291,83.57,-0.18896,0.03513,0.22409,0.133996,29.171,-819.648034,-819.640088,-819.639144,-819.68105,9
146765,CNCc1[nH]ncc1Cl,3.2857,82.0,-0.23099,0.01405,0.24504,0.136028,31.518,-819.657463,-819.64867,-819.647726,-819.692225,9
146766,Cc1nnc(N(C)C)s1,-1.7045,93.75,-0.20906,-0.00717,0.20189,0.143304,34.971,-758.254295,-758.244272,-758.243327,-758.28987,9
146767,CNCc1nnc(C)s1,1.4222,91.41,-0.23658,-0.02894,0.20764,0.144223,34.024,-758.249028,-758.239352,-758.238408,-758.28473,9
146768,CN(C)c1n[nH]cc1Cl,-0.0256,83.62,-0.1836,0.02442,0.20802,0.133962,31.226,-819.650853,-819.642035,-819.641091,-819.685749,9
146769,Cc1snnc1N(C)C,-1.6048,90.5,-0.21356,-0.04611,0.16745,0.143143,34.711,-758.234541,-758.224852,-758.223907,-758.26954,9
146770,CNCc1nnsc1C,2.3975,90.04,-0.23527,-0.04837,0.1869,0.144096,34.07,-758.237381,-758.227725,-758.226781,-758.272901,9
146771,CN(C)c1nocc1Cl,-0.2274,79.67,-0.22375,-0.01031,0.21344,0.121729,31.497,-839.504036,-839.495215,-839.49427,-839.538324,9
146772,CNCc1nocc1Cl,0.6294,78.7,-0.23243,-0.02206,0.21037,0.122269,30.864,-839.502648,-839.49384,-839.492896,-839.53782,9
146773,CN(C)c1nscc1Cl,0.5391,95.62,-0.21387,-0.02883,0.18504,0.118715,33.136,-1162.519357,-1162.51016,-1162.509215,-1162.554207,9
146774,CNCc1nscc1Cl,-0.3068,93.09,-0.22685,-0.0373,0.18955,0.11925,32.6,-1162.515994,-1162.506838,-1162.505894,-1162.55165,9
146775,Cc1csnc1N(C)C,-0.9443,94.55,-0.20486,-0.01249,0.19237,0.155947,35.17,-742.209326,-742.199811,-742.198867,-742.243757,9
146776,CNCc1nscc1C,0.9189,93.7,-0.22821,-0.02078,0.20743,0.156422,34.707,-742.208648,-742.199042,-742.198098,-742.24389,9
146777,CN(C)c1nscc1N,0.944,91.33,-0.19668,-0.00776,0.18892,0.145434,34.742,-758.25789,-758.248685,-758.247741,-758.291817,9
146778,CNCc1nscc1N,-0.5609,90.52,-0.21561,-0.01935,0.19626,0.14551,34.421,-758.252064,-758.242715,-758.241771,-758.286813,9
146779,CN(C)c1nscc1O,-0.0975,88.16,-0.195,-0.00848,0.18652,0.132499,34.13,-778.133866,-778.124601,-778.123657,-778.168052,9
146780,CNCc1nscc1O,0.399,85.55,-0.2185,-0.02131,0.19719,0.13294,33.568,-778.128825,-778.119591,-778.118647,-778.163919,9
146781,Cc1nc(N(C)C)ns1,0.0618,92.18,-0.20125,-0.02149,0.17976,0.143857,34.585,-758.282655,-758.272626,-758.271681,-758.318839,9
146782,CNCc1nsc(C)n1,1.1293,90.16,-0.21933,-0.03712,0.18221,0.144311,33.802,-758.271902,-758.262109,-758.261164,-758.308932,9
146783,Cc1nsnc1N(C)C,-2.8102,90.39,-0.21286,-0.03382,0.17904,0.14428,34.116,-758.265452,-758.256093,-758.255149,-758.29985,9
146784,CNCc1nsnc1C,-2.0705,88.98,-0.23042,-0.04648,0.18394,0.144282,33.739,-758.26051,-758.250865,-758.249921,-758.29678,9
146785,CN(C)c1occc1Cl,1.4636,84.42,-0.19019,0.01982,0.21001,0.133132,32.771,-823.479502,-823.470351,-823.469406,-823.514401,9
146786,CNCc1occc1Cl,-0.5221,83.7,-0.22356,0.00355,0.22711,0.134131,31.867,-823.480765,-823.471804,-823.470859,-823.516093,9
146787,CNCC1OCS1(=O)=O,1.9719,76.34,-0.2377,0.02263,0.26033,0.142248,34.593,-836.257862,-836.24804,-836.247096,-836.293943,9
146788,CN(C)c1oncc1Cl,-2.2864,80.82,-0.20167,0.00531,0.20698,0.120929,27.972,-839.50594,-839.498123,-839.497179,-839.539304,9
146789,CNCc1oncc1Cl,1.1045,78.87,-0.23663,-0.02404,0.21259,0.122329,30.818,-839.502577,-839.49379,-839.492845,-839.538157,9
146790,CN(C)c1sccc1Cl,1.1211,99.4,-0.2025,-0.01137,0.19113,0.129865,34.532,-1146.461586,-1146.452036,-1146.451092,-1146.496911,9
146791,CNCc1sccc1Cl,-0.2286,98.34,-0.22485,-0.02088,0.20397,0.13083,33.709,-1146.464459,-1146.454996,-1146.454052,-1146.500587,9
146792,Cc1ccsc1N(C)C,-0.428,98.11,-0.21181,-0.00137,0.21044,0.16672,36.635,-726.150161,-726.140119,-726.139175,-726.186148,9
146793,CNCc1sccc1C,-0.5547,97.42,-0.21426,0.00016,0.21442,0.167961,35.856,-726.152674,-726.142808,-726.141864,-726.188437,9
146794,CN(C)c1sccc1N,-0.4827,94.91,-0.18921,0.00324,0.19245,0.156334,36.142,-742.198583,-742.188905,-742.187961,-742.233483,9
146795,CNCc1sccc1N,0.1187,94.13,-0.18951,0.00418,0.19369,0.157196,35.721,-742.199122,-742.189412,-742.188468,-742.23448,9
146796,CN(C)c1sccc1O,1.4345,90.24,-0.20579,-0.00347,0.20232,0.14419,34.671,-762.078443,-762.069126,-762.068182,-762.112946,9
146797,CNCc1sccc1O,1.9402,90.45,-0.19851,-0.00024,0.19827,0.145886,33.311,-762.08674,-762.077832,-762.076888,-762.120861,9
146798,Cc1ncsc1N(C)C,-1.9657,94.09,-0.22903,-0.01841,0.21062,0.155148,35.52,-742.208092,-742.198193,-742.197249,-742.244139,9
146799,CNCc1scnc1C,1.587,93.83,-0.22781,-0.01906,0.20875,0.156344,34.795,-742.21055,-742.200778,-742.199834,-742.246276,9
146800,CN(C)c1scnc1N,-1.8482,91.01,-0.19528,-0.01429,0.18099,0.144802,35.042,-758.25919,-758.249664,-758.24872,-758.294071,9
146801,CNCc1scnc1N,-0.7158,88.7,-0.20213,-0.02024,0.18189,0.145875,34.511,-758.259935,-758.25051,-758.249566,-758.295015,9
146802,CN(C)c1scnc1O,0.8489,87.88,-0.18818,-0.01571,0.17247,0.132248,34.069,-778.135637,-778.1263,-778.125355,-778.170369,9
146803,CNCc1scnc1O,-0.0383,86.33,-0.21818,-0.02598,0.1922,0.133332,33.181,-778.139759,-778.130524,-778.12958,-778.175114,9
146804,CN(C)c1sncc1Cl,-2.8911,95.39,-0.20463,-0.01234,0.19229,0.118127,29.556,-1162.51297,-1162.504846,-1162.503902,-1162.54663,9
146805,CNCc1sncc1Cl,1.1028,92.3,-0.23376,-0.04244,0.19132,0.119502,32.529,-1162.515836,-1162.506609,-1162.505665,-1162.55185,9
146806,Cc1cnsc1N(C)C,-3.2834,94.35,-0.20656,-0.00991,0.19665,0.155869,35.228,-742.203181,-742.193537,-742.192593,-742.237895,9
146807,CNCc1sncc1C,-1.9765,93.95,-0.23486,-0.02032,0.21454,0.15626,34.695,-742.206889,-742.197097,-742.196153,-742.242717,9
146808,CN(C)c1sncc1N,-2.657,90.85,-0.19273,-0.0106,0.18213,0.145101,34.858,-758.249576,-758.240141,-758.239196,-758.284085,9
146809,CNCc1sncc1N,-1.406,90.91,-0.20683,-0.01642,0.19041,0.145553,34.524,-758.252364,-758.242783,-758.241838,-758.287602,9
146810,CN(C)c1sncc1O,-3.5625,85.7,-0.22425,-0.02617,0.19808,0.132583,33.476,-778.126907,-778.117726,-778.116782,-778.16175,9
146811,CNCc1sncc1O,-3.2414,86.75,-0.22433,-0.02303,0.2013,0.132962,33.396,-778.129052,-778.119766,-778.118822,-778.164041,9
146812,Cc1nnsc1N(C)C,5.0959,91.73,-0.21605,-0.03372,0.18233,0.143332,34.766,-758.233749,-758.224122,-758.223177,-758.268512,9
146813,CNCc1snnc1C,-3.9661,90.44,-0.23972,-0.04498,0.19474,0.143789,34.124,-758.237399,-758.227638,-758.226694,-758.273387,9
146814,CN(C)Cc1cccs1,-0.5781,97.1,-0.2151,-0.00582,0.20928,0.16799,34.938,-726.143215,-726.133835,-726.132891,-726.178312,9
146815,CNC(C)c1cccs1,0.39,96.57,-0.21654,-0.00548,0.21106,0.167906,35.768,-726.147585,-726.137895,-726.136951,-726.183338,9
146816,CNCCc1cccs1,0.2357,97.44,-0.21957,-0.00548,0.21409,0.16854,34.846,-726.149142,-726.139492,-726.138548,-726.185666,9
146817,CN(C)Cc1ccns1,-2.9957,92.22,-0.22549,-0.02674,0.19875,0.1564,33.737,-742.19532,-742.186091,-742.185147,-742.23043,9
146818,CNC(C)c1ccns1,3.3419,91.81,-0.23088,-0.02367,0.20721,0.156603,34.408,-742.201459,-742.192063,-742.191118,-742.236691,9
146819,CNCCc1ccns1,2.2893,92.86,-0.22827,-0.02656,0.20171,0.157112,33.561,-742.201134,-742.19169,-742.190745,-742.23769,9
146820,CN(C)Cc1ccsc1,-0.9363,96.73,-0.21442,-0.00542,0.209,0.167859,34.978,-726.143587,-726.13422,-726.133276,-726.178641,9
146821,CNC(C)c1ccsc1,-1.0543,96.62,-0.21542,-0.00537,0.21005,0.167939,35.769,-726.147145,-726.137518,-726.136573,-726.182561,9
146822,CNCCc1ccsc1,-0.7654,96.68,-0.21926,-0.00242,0.21684,0.168497,34.863,-726.147767,-726.138161,-726.137216,-726.184139,9
146823,CN(C)Cc1ccsn1,-0.1707,93.05,-0.21246,-0.03044,0.18202,0.15598,33.865,-742.19442,-742.185159,-742.184214,-742.229908,9
146824,CNC(C)c1ccsn1,-1.0359,92.61,-0.22319,-0.02325,0.19994,0.156443,34.502,-742.204242,-742.194873,-742.193929,-742.239462,9
146825,CNCCc1ccsn1,-0.3091,93.08,-0.22174,-0.02626,0.19548,0.156955,33.639,-742.203146,-742.193743,-742.192799,-742.23942,9
146826,CN(C)Cc1cncs1,2.0243,92.86,-0.22231,-0.02303,0.19928,0.156458,33.799,-742.199986,-742.190738,-742.189794,-742.235044,9
146827,CNC(C)c1cncs1,1.935,92.13,-0.22458,-0.02199,0.20259,0.156428,34.607,-742.202957,-742.193417,-742.192473,-742.238671,9
146828,CNCCc1cncs1,1.4339,92.68,-0.22637,-0.02166,0.20471,0.157204,33.666,-742.202924,-742.193477,-742.192533,-742.238985,9
146829,CN(C)Cc1cnns1,4.2548,88.82,-0.23355,-0.0517,0.18185,0.14396,33.25,-758.223375,-758.214161,-758.213217,-758.258442,9
146830,CNC(C)c1cnns1,4.4072,88.53,-0.23574,-0.05181,0.18393,0.143912,34.016,-758.228195,-758.218661,-758.217717,-758.264239,9
146831,CNCCc1cnns1,4.1508,89.08,-0.23535,-0.05198,0.18337,0.14468,33.066,-758.228336,-758.218927,-758.217983,-758.264497,9
146832,CN(C)Cc1cnsc1,2.8732,92.1,-0.22205,-0.02805,0.194,0.156342,33.708,-742.194841,-742.185661,-742.184717,-742.229859,9
146833,CNC(C)c1cnsc1,-2.559,92.03,-0.2231,-0.02744,0.19566,0.156366,34.514,-742.19816,-742.188681,-742.187737,-742.23389,9
146834,CNCCc1cnsc1,-2.8872,92.17,-0.22702,-0.02504,0.20198,0.157,33.582,-742.198989,-742.189589,-742.188645,-742.235175,9
146835,CN(C)Cc1cnsn1,1.9322,88.36,-0.22059,-0.05492,0.16567,0.144415,32.658,-758.247417,-758.238302,-758.237358,-758.283158,9
146836,CNC(C)c1cnsn1,1.9959,87.62,-0.22436,-0.0527,0.17166,0.144752,33.328,-758.255655,-758.246319,-758.245375,-758.292291,9
146837,CNCCc1cnsn1,-1.9086,88.58,-0.22739,-0.05182,0.17557,0.145432,32.422,-758.255818,-758.246593,-758.245649,-758.29209,9
146838,CN(C)Cc1cscn1,0.6186,92.63,-0.21751,-0.02128,0.19623,0.156299,33.891,-742.201083,-742.19189,-742.190946,-742.235974,9
146839,CNC(C)c1cscn1,0.1288,92.91,-0.21249,-0.02338,0.18911,0.156484,34.571,-742.207229,-742.197797,-742.196853,-742.242422,9
146840,CNCCc1cscn1,0.2162,93.49,-0.21834,-0.02236,0.19598,0.157002,33.707,-742.20672,-742.197316,-742.196372,-742.242696,9
146841,CN(C)Cc1csnn1,2.7095,88.95,-0.22633,-0.0529,0.17343,0.143781,33.268,-758.22578,-758.2166,-758.215656,-758.260881,9
146842,CNC(C)c1csnn1,-1.3676,89.34,-0.22232,-0.05406,0.16826,0.143959,33.943,-758.231411,-758.222005,-758.221061,-758.266734,9
146843,CNCCc1csnn1,-1.211,89.99,-0.22538,-0.05359,0.17179,0.144496,33.089,-758.23113,-758.221754,-758.22081,-758.267237,9
146844,CN(C)Cc1nccs1,-0.1809,93.26,-0.21519,-0.02381,0.19138,0.156133,33.954,-742.19896,-742.18964,-742.188696,-742.234463,9
146845,CNC(C)c1nccs1,0.0485,92.61,-0.21891,-0.01943,0.19948,0.156537,34.594,-742.207744,-742.198216,-742.197272,-742.243545,9
146846,CNCCc1nccs1,-0.0209,93.33,-0.22279,-0.0203,0.20249,0.157137,33.718,-742.207694,-742.198239,-742.197295,-742.244046,9
146847,CN(C)Cc1ncns1,-2.8957,88.36,-0.23433,-0.03746,0.19687,0.144921,32.715,-758.258232,-758.249183,-758.248239,-758.292999,9
146848,CNC(C)c1ncns1,-2.3279,87.55,-0.22818,-0.04007,0.18811,0.14512,33.312,-758.262487,-758.253178,-758.252234,-758.297947,9
146849,CNCCc1ncns1,2.2093,88.52,-0.2296,-0.04084,0.18876,0.145717,32.426,-758.262539,-758.253285,-758.252341,-758.298711,9
146850,CN(C)Cc1ncsn1,-0.4179,89.06,-0.21328,-0.04529,0.16799,0.144717,32.714,-758.253742,-758.244691,-758.243747,-758.288941,9
146851,CNC(C)c1ncsn1,0.5893,88.3,-0.21493,-0.04296,0.17197,0.144769,33.457,-758.262153,-758.252884,-758.25194,-758.297378,9
146852,CNCCc1ncsn1,0.7135,88.43,-0.21959,-0.04125,0.17834,0.145291,32.57,-758.262348,-758.253121,-758.252177,-758.29821,9
146853,CN(C)Cc1nncs1,-1.039,88.85,-0.22282,-0.04029,0.18253,0.143971,33.085,-758.228878,-758.21965,-758.218705,-758.264692,9
146854,CNC(C)c1nncs1,2.6848,88.9,-0.23709,-0.03038,0.20671,0.144597,33.631,-758.241543,-758.232258,-758.231314,-758.27656,9
146855,CNCCc1nncs1,0.2064,89.24,-0.22493,-0.03666,0.18827,0.144912,32.894,-758.238121,-758.228787,-758.227843,-758.274095,9
146856,CC(C)=CN(C)C(N)=S,1.7543,104.39,-0.19507,-0.00555,0.18952,0.178286,40.291,-743.405862,-743.394692,-743.393747,-743.442635,9
146857,C=CC=CN(C)C(N)=S,-0.0822,116.9,-0.2029,-0.03635,0.16655,0.156372,37.171,-742.200176,-742.189935,-742.188991,-742.236172,9
146858,C#CC=CN(C)C(N)=S,-1.1596,109.59,-0.20983,-0.04015,0.16968,0.132172,36.65,-740.966727,-740.956643,-740.955699,-741.002377,9
146859,C=C(C)CN(C)C(N)=S,-0.9261,99.59,-0.1969,0.00493,0.20183,0.178802,39.568,-743.401048,-743.390115,-743.38917,-743.438043,9
146860,C=CCCN(C)C(N)=S,-0.154,101.24,-0.19813,0.00367,0.2018,0.179516,38.906,-743.396108,-743.385194,-743.38425,-743.433514,9
146861,C#CCCN(C)C(N)=S,-5.234,97.57,-0.1958,0.01,0.2058,0.154667,34.857,-742.158815,-742.149076,-742.148132,-742.195213,9
146862,C=C(C)N(C)C(=S)NN,-0.5321,99.77,-0.20796,-0.034,0.17396,0.167366,39.199,-759.410638,-759.399637,-759.398693,-759.447541,9
146863,C=CCN(C)C(=S)NN,2.0291,99.06,-0.20456,-0.00296,0.2016,0.168088,38.48,-759.411549,-759.400612,-759.399668,-759.448668,9
146864,C#CCN(C)C(=S)NN,-1.7719,94.73,-0.20788,-0.00166,0.20622,0.143723,37.986,-758.177696,-758.166816,-758.165872,-758.214815,9
146865,C=C(C)N(C)C(=S)NO,0.9873,95.02,-0.21537,-0.03788,0.17749,0.153526,38.494,-779.268535,-779.25778,-779.256835,-779.305628,9
146866,C=CCN(C)C(=S)NO,-3.7278,96.17,-0.22238,-0.01192,0.21046,0.154048,37.813,-779.268747,-779.257972,-779.257027,-779.306395,9
146867,C#CCN(C)C(=S)NO,2.9581,91.97,-0.2262,-0.01239,0.21381,0.130076,37.137,-778.03471,-778.024241,-778.023296,-778.071221,9
146868,CN(C=CC#N)C(N)=S,-5.0247,101.2,-0.22813,-0.05862,0.16951,0.122041,34.384,-757.073311,-757.063641,-757.062696,-757.108772,9
146869,CN(C=CCN)C(N)=S,-1.0853,104.1,-0.20419,-0.01982,0.18437,0.168684,38.7,-759.443223,-759.432366,-759.431422,-759.480309,9
146870,CN(C)CCNC(N)=S,5.4523,100.15,-0.19699,0.00906,0.20605,0.191097,40.495,-760.646603,-760.635052,-760.634107,-760.685596,9
146871,C=CCN(C)NC(N)=S,-0.3457,97.45,-0.19579,-0.00439,0.1914,0.166689,38.742,-759.406058,-759.395214,-759.39427,-759.44365,9
146872,C#CCN(C)NC(N)=S,0.207,94.39,-0.20016,-0.00745,0.19271,0.142631,38.144,-758.175531,-758.16498,-758.164035,-758.211986,9
146873,CN(CCC#N)C(N)=S,-0.588,92.35,-0.21197,-0.01644,0.19553,0.145131,36.186,-758.270825,-758.260412,-758.259468,-758.30795,9
146874,CN(CCCN)C(N)=S,-0.4117,97.92,-0.19491,0.00753,0.20244,0.192088,40.374,-760.649787,-760.638359,-760.637415,-760.687896,9
146875,CNC(C)CNC(N)=S,1.6437,97.58,-0.20072,0.00444,0.20516,0.191203,41.156,-760.653688,-760.642168,-760.641224,-760.691915,9
146876,CNC[CH]C=NC(N)=S,-4.2121,110.13,-0.20813,-0.02863,0.1795,0.168705,38.235,-759.450819,-759.440009,-759.439065,-759.488352,9
146877,[CH2]C(CNC)=NC(N)=S,2.8953,99.36,-0.20348,-0.01902,0.18446,0.168212,38.563,-759.441872,-759.431142,-759.430198,-759.479179,9
146878,CNCC(C)NC(N)=S,-0.4411,97.87,-0.20054,0.00515,0.20569,0.191223,41.13,-760.656508,-760.644959,-760.644015,-760.694467,9
146879,CNCCCNC(N)=S,5.3343,100.22,-0.19686,0.00949,0.20635,0.191886,40.212,-760.652875,-760.641249,-760.640305,-760.691881,9
146880,CN(C=CC=O)C(N)=S,-4.3301,101.8,-0.2257,-0.06079,0.16491,0.132744,35.056,-778.149552,-778.139657,-778.138713,-778.185357,9
146881,CN(C=CCO)C(N)=S,0.3044,100.34,-0.20818,-0.02521,0.18297,0.156024,37.985,-779.323198,-779.312481,-779.311537,-779.360146,9
146882,CC(=O)CN(C)C(N)=S,1.8133,91.27,-0.21,-0.02119,0.18881,0.154768,38.004,-779.354887,-779.344067,-779.343123,-779.39202,9
146883,CN(CCC=O)C(N)=S,2.9715,91.98,-0.20743,-0.02613,0.1813,0.155484,37.074,-779.343072,-779.332365,-779.33142,-779.380664,9
146884,CN(CCCO)C(N)=S,-1.797,93.92,-0.19991,0.00302,0.20293,0.179663,39.531,-780.530051,-780.518845,-780.517901,-780.567816,9
146885,C=C(C)N(C)S(C)(=O)=O,2.1381,84.63,-0.23376,0.0096,0.24336,0.163808,39.244,-800.357434,-800.346698,-800.345754,-800.393885,9
146886,CN(C)C=CS(C)(=O)=O,-5.4185,91.32,-0.21985,0.00401,0.22386,0.163914,39.226,-800.35932,-800.348141,-800.347197,-800.396392,9
146887,CN(C)CCS(C)(=O)=O,-3.1288,87.21,-0.22613,0.05975,0.28588,0.186739,40.601,-801.54982,-801.538393,-801.537449,-801.587673,9
146888,C=CCN(C)S(C)(=O)=O,-2.2762,85.33,-0.25962,0.0021,0.26172,0.163847,38.81,-800.351277,-800.340343,-800.339399,-800.388144,9
146889,C#CCN(C)S(C)(=O)=O,-1.4836,81.24,-0.26544,0.02494,0.29038,0.139841,38.126,-799.116616,-799.105917,-799.104973,-799.152909,9
146890,CN=C[C](C)S(C)(=O)=O,-4.6454,90.4,-0.21609,0.00568,0.22177,0.163829,39.97,-800.367464,-800.35602,-800.355075,-800.404785,9
146891,C=CC(NC)S(C)(=O)=O,0.168,86.5,-0.23577,-0.01622,0.21955,0.163495,39.619,-800.345366,-800.334246,-800.333302,-800.382077,9
146892,CN=C(C)[CH]S(C)(=O)=O,-5.4468,90.88,-0.22049,-0.00291,0.21758,0.163983,39.824,-800.363116,-800.351951,-800.351006,-800.400198,9
146893,CNC(C)(C)S(C)(=O)=O,2.2772,86.25,-0.22324,0.05307,0.27631,0.186157,42.946,-801.561954,-801.550219,-801.549275,-801.598475,9
146894,CNC(C)CS(C)(=O)=O,-1.1255,85.99,-0.21962,0.04979,0.26941,0.18744,40.93,-801.556816,-801.545601,-801.544657,-801.593293,9
146895,C#CC(NC)S(C)(=O)=O,2.0004,83.17,-0.24499,0.00398,0.24897,0.139598,38.676,-799.109503,-799.098587,-799.097643,-799.145981,9
146896,CNCC=CS(C)(=O)=O,-3.4107,88.7,-0.23542,-0.03003,0.20539,0.163907,38.753,-800.343702,-800.33261,-800.331665,-800.381361,9
146897,C=C(CNC)S(C)(=O)=O,2.995,85.58,-0.23776,-0.02532,0.21244,0.164141,38.854,-800.344494,-800.333557,-800.332612,-800.381478,9
146898,CNCC(C)S(C)(=O)=O,3.1231,86.37,-0.23542,0.06208,0.2975,0.187414,41.015,-801.556961,-801.545419,-801.544475,-801.594378,9
146899,CNCC#CS(C)(=O)=O,3.4429,87.67,-0.24306,-0.01345,0.22961,0.140744,37.459,-799.10467,-799.093681,-799.092737,-799.143277,9
146900,CNCCCS(C)(=O)=O,3.2014,87.45,-0.22986,0.06243,0.29229,0.187471,40.371,-801.555757,-801.544197,-801.543253,-801.59413,9
146901,C=CN(C)C(=S)N1CC1,0.1282,103.62,-0.2091,-0.0362,0.1729,0.156328,35.011,-742.160439,-742.15079,-742.149846,-742.19567,9
146902,[CH2]C=NC(=S)N(C)C=C,0.2563,111.87,-0.21048,-0.03607,0.17441,0.155773,36.964,-742.188565,-742.178281,-742.177336,-742.224648,9
146903,C=CN(C)C(=S)NC=N,-0.9801,105.27,-0.21668,-0.04651,0.17017,0.145155,35.484,-758.253842,-758.243841,-758.242896,-758.289708,9
146904,C=CN(C)C(=S)NC=O,3.2974,98.89,-0.22448,-0.05988,0.1646,0.132545,34.578,-778.149384,-778.13948,-778.138536,-778.185306,9
146905,C=CN(C)C(=S)NN=C,0.0306,108.41,-0.20431,-0.0448,0.15951,0.143232,36.001,-758.207294,-758.197193,-758.196249,-758.243109,9
146906,C=C(C)N(C)S(N)(=O)=O,0.2105,80.54,-0.23231,0.01281,0.24512,0.152977,38.702,-816.409445,-816.398823,-816.397879,-816.446455,9
146907,CN(C)C=CS(N)(=O)=O,-4.7775,86.97,-0.2147,0.00733,0.22203,0.153289,38.585,-816.414215,-816.403219,-816.402275,-816.451145,9
146908,CN(C)CCS(N)(=O)=O,2.2127,82.58,-0.22208,0.05845,0.28053,0.176348,39.935,-817.606784,-817.595619,-817.594675,-817.644134,9
146909,C=CCN(C)S(N)(=O)=O,0.9777,80.43,-0.25596,0.00329,0.25925,0.15311,38.243,-816.402285,-816.39144,-816.390496,-816.439738,9
146910,C#CCN(C)S(N)(=O)=O,0.9148,76.66,-0.26299,0.02511,0.2881,0.129265,37.487,-815.171583,-815.161153,-815.160209,-815.207461,9
146911,CN=C[C](C)S(N)(=O)=O,-3.9852,86.13,-0.21223,0.00936,0.22159,0.15324,39.346,-816.422899,-816.411668,-816.410724,-816.459964,9
146912,C=CC(NC)S(N)(=O)=O,2.6194,82.16,-0.23875,-0.00476,0.23399,0.153113,38.731,-816.399219,-816.388366,-816.387422,-816.435876,9
146913,CN=C(C)[CH]S(N)(=O)=O,5.1846,86.1,-0.2156,-0.00379,0.21181,0.153049,39.374,-816.417714,-816.406584,-816.40564,-816.45479,9
146914,CNC(C)(C)S(N)(=O)=O,-1.3128,81.91,-0.22438,0.05308,0.27746,0.175951,42.011,-817.621168,-817.609855,-817.608911,-817.656918,9
146915,CNC(C)CS(N)(=O)=O,-2.5955,81.82,-0.22767,0.05703,0.2847,0.176549,40.504,-817.613484,-817.602238,-817.601294,-817.650731,9
146916,C#CC(NC)S(N)(=O)=O,2.5501,78.3,-0.24427,0.0136,0.25787,0.129141,37.993,-815.165456,-815.154821,-815.153877,-815.201659,9
146917,CNCC=CS(N)(=O)=O,2.3451,84.75,-0.23483,-0.02596,0.20887,0.153373,38.153,-816.401157,-816.390302,-816.389357,-816.438401,9
146918,C=C(CNC)S(N)(=O)=O,-0.2479,81.53,-0.23278,-0.01253,0.22025,0.153544,38.317,-816.399165,-816.388454,-816.387509,-816.435822,9
146919,CNCC(C)S(N)(=O)=O,4.1907,82.56,-0.23778,0.04455,0.28233,0.176599,40.582,-817.611384,-817.600107,-817.599162,-817.648283,9
146920,CNCC#CS(N)(=O)=O,2.1619,83.35,-0.23965,-0.00767,0.23198,0.13005,36.998,-815.159617,-815.148812,-815.147868,-815.197814,9
146921,CNCCCS(N)(=O)=O,2.269,82.96,-0.22673,0.05868,0.28541,0.177065,39.675,-817.613226,-817.601948,-817.601003,-817.651067,9
146922,CN(C)C=CS(=O)(=O)O,6.6847,82.9,-0.2235,-0.00213,0.22137,0.140885,37.542,-836.300959,-836.290178,-836.289234,-836.337704,9
146923,CN(C)CCS(=O)(=O)O,2.1492,79.09,-0.22635,0.0459,0.27225,0.163863,38.857,-837.492022,-837.480996,-837.480051,-837.529536,9
146924,CN=C[C](C)S(=O)(=O)O,5.9043,82.09,-0.2187,0.00274,0.22144,0.140615,36.416,-836.309225,-836.2989,-836.297955,-836.34525,9
146925,C=CC(NC)S(=O)(=O)O,5.5798,78.18,-0.26988,-0.02,0.24988,0.141418,36.732,-836.289718,-836.279459,-836.278515,-836.325688,9
146926,CN=C(C)[CH]S(=O)(=O)O,-5.3987,82.78,-0.2225,-0.00732,0.21518,0.140568,38.399,-836.305853,-836.294825,-836.293881,-836.343176,9
146927,CNC(C)(C)S(=O)(=O)O,-2.985,78.39,-0.23449,0.0389,0.27339,0.163177,41.195,-837.507029,-837.495757,-837.494813,-837.542975,9
146928,CNC(C)CS(=O)(=O)O,-3.8087,78.16,-0.23392,0.04207,0.27599,0.164063,39.441,-837.499075,-837.487997,-837.487052,-837.536279,9
146929,C#CC(NC)S(=O)(=O)O,5.295,74.62,-0.27435,0.00124,0.27559,0.117477,35.999,-835.054071,-835.044039,-835.043095,-835.089456,9
146930,CNCC=CS(=O)(=O)O,4.3066,80.79,-0.24078,-0.03632,0.20446,0.141062,36.95,-836.286702,-836.276105,-836.275161,-836.323851,9
146931,C=C(CNC)S(=O)(=O)O,-2.0259,77.79,-0.23937,-0.02244,0.21693,0.141206,37.092,-836.284361,-836.273901,-836.272957,-836.320869,9
146932,CNCC(C)S(=O)(=O)O,1.9504,78.59,-0.2361,0.04492,0.28102,0.164255,39.391,-837.500428,-837.489241,-837.488297,-837.537536,9
146933,CNCC#CS(=O)(=O)O,4.2372,79.52,-0.24635,-0.0201,0.22625,0.117794,33.634,-835.044723,-835.035151,-835.034207,-835.080406,9
146934,CNCCCS(=O)(=O)O,-3.7657,79.24,-0.23198,0.04432,0.2763,0.164637,38.602,-837.499146,-837.488045,-837.487101,-837.536826,9
146935,CN=C(C)N(C)C(N)=S,0.5694,98.77,-0.20336,-0.0232,0.18016,0.16652,39.343,-759.458261,-759.447147,-759.446203,-759.495267,9
146936,CNCCN(C)C(N)=S,-0.0896,98.56,-0.19575,0.00575,0.2015,0.191787,40.015,-760.643106,-760.631771,-760.630826,-760.680924,9
146937,CNCCNC(=S)NC,0.5687,98.94,-0.19821,0.0104,0.20861,0.191253,40.562,-760.646431,-760.634535,-760.633591,-760.68544,9
146938,CN=C(C)NS(C)(=O)=O,-2.4842,83.73,-0.25624,0.00282,0.25906,0.151803,38.716,-816.427323,-816.416234,-816.415289,-816.464832,9
146939,CC(=N)N(C)S(C)(=O)=O,-1.2436,80.27,-0.25912,0.00646,0.26558,0.152887,38.115,-816.425425,-816.414802,-816.413858,-816.461862,9
146940,CN(C)C=NS(C)(=O)=O,-5.4982,86.33,-0.24534,-0.00214,0.2432,0.152965,37.802,-816.434885,-816.423993,-816.423049,-816.471778,9
146941,CN(C)C(=N)S(C)(=O)=O,-2.4786,82.51,-0.24176,-0.01569,0.22607,0.1525,38.52,-816.413399,-816.402453,-816.401509,-816.449746,9
146942,CN(CC#N)S(C)(=O)=O,-2.0698,76.12,-0.28379,0.00461,0.2884,0.129449,36.116,-815.221739,-815.211372,-815.210427,-815.25796,9
146943,CN(CCN)S(C)(=O)=O,-1.8319,82.03,-0.24358,0.07019,0.31377,0.176597,40.299,-817.606027,-817.594496,-817.593552,-817.644035,9
146944,CNC(C#N)S(C)(=O)=O,3.0763,77.79,-0.25907,-0.01314,0.24593,0.128969,36.982,-815.214754,-815.20415,-815.203206,-815.250802,9
146945,CNCCNS(C)(=O)=O,2.6091,83.62,-0.23101,0.06215,0.29316,0.176558,39.75,-817.605046,-817.593681,-817.592737,-817.64331,9
146946,CN(CC#N)S(N)(=O)=O,-2.6249,71.55,-0.28097,0.00462,0.28559,0.118906,35.435,-831.276878,-831.266817,-831.265873,-831.312598,9
146947,CNC(C#N)S(N)(=O)=O,1.2213,73.16,-0.26472,-0.00512,0.2596,0.118688,36.051,-831.269849,-831.259547,-831.258603,-831.305885,9
146948,CN(C)C(=N)S(=O)(=O)O,-1.6679,74.95,-0.2373,-0.00564,0.23166,0.129112,37.041,-852.352228,-852.341427,-852.340483,-852.389381,9
146949,CNC(CN)S(=O)(=O)O,-3.538,75.2,-0.23293,0.04357,0.2765,0.153588,39.043,-853.543846,-853.532859,-853.531915,-853.580273,9
146950,CNCC(N)S(=O)(=O)O,1.0054,75.9,-0.22809,0.03652,0.26461,0.153166,39.075,-853.544776,-853.533609,-853.532665,-853.582428,9
146951,CC(=O)N(C)S(C)(=O)=O,0.7171,75.88,-0.2685,-0.00458,0.26392,0.140094,37.534,-836.328494,-836.317796,-836.316852,-836.365101,9
146952,CN(C)C(=O)S(C)(=O)=O,2.3334,78.89,-0.25737,-0.0123,0.24507,0.140183,37.822,-836.320459,-836.309405,-836.30846,-836.357241,9
146953,CN(CC=O)S(C)(=O)=O,0.8526,76.12,-0.25938,-0.03951,0.21987,0.139475,37.126,-836.297192,-836.286424,-836.28548,-836.334288,9
146954,CN(CCO)S(C)(=O)=O,-0.2622,78.25,-0.2522,0.06504,0.31724,0.163915,39.544,-837.48494,-837.473542,-837.472598,-837.523099,9
146955,CNC(C=O)S(C)(=O)=O,2.0298,77.37,-0.24317,-0.05825,0.18492,0.13982,37.426,-836.295421,-836.284705,-836.28376,-836.331674,9
146956,CNC(CO)S(C)(=O)=O,-3.4899,79.21,-0.23674,0.04529,0.28203,0.164013,39.926,-837.481115,-837.469868,-837.468924,-837.517633,9
146957,CNCC(=O)S(C)(=O)=O,0.9317,79.01,-0.23893,-0.05982,0.17911,0.139428,37.69,-836.293993,-836.282855,-836.28191,-836.331938,9
146958,CNCC(O)S(C)(=O)=O,2.9284,80.3,-0.25763,0.04977,0.3074,0.164382,38.995,-837.485454,-837.474445,-837.4735,-837.522433,9
146959,CNCCOS(C)(=O)=O,2.1972,79.81,-0.23434,0.05901,0.29335,0.16451,38.314,-837.489921,-837.478829,-837.477885,-837.528041,9
146960,CC(=O)N(C)S(N)(=O)=O,1.7382,71.93,-0.26671,-1e-05,0.2667,0.129448,36.918,-852.381299,-852.370788,-852.369844,-852.41791,9
146961,CN(C)C(=O)S(N)(=O)=O,2.7645,74.82,-0.26238,-0.01583,0.24655,0.129339,37.292,-852.368642,-852.357805,-852.356861,-852.405299,9
146962,CN(CC=O)S(N)(=O)=O,-1.3852,71.54,-0.26088,-0.0384,0.22248,0.128833,36.516,-852.351638,-852.341084,-852.34014,-852.388449,9
146963,CN(CCO)S(N)(=O)=O,0.5439,73.98,-0.25403,0.05472,0.30875,0.153296,38.897,-853.53798,-853.526878,-853.525934,-853.575351,9
146964,CNC(C=O)S(N)(=O)=O,1.0895,72.58,-0.2431,-0.05025,0.19285,0.129116,36.836,-852.35042,-852.339893,-852.338949,-852.386527,9
146965,CNC(CO)S(N)(=O)=O,2.3578,74.7,-0.23734,0.03489,0.27223,0.152549,40.036,-853.534404,-853.522948,-853.522004,-853.571682,9
146966,CNCC(=O)S(N)(=O)=O,1.7717,74.66,-0.23984,-0.05977,0.18007,0.128972,36.977,-852.349194,-852.338404,-852.33746,-852.386659,9
146967,CNCC(O)S(N)(=O)=O,4.2282,75.46,-0.25634,0.04833,0.30467,0.153753,38.416,-853.539062,-853.528307,-853.527363,-853.575609,9
146968,CNCCOS(N)(=O)=O,-0.2604,74.65,-0.22766,0.04917,0.27683,0.153651,37.889,-853.540741,-853.529839,-853.528895,-853.57855,9
146969,CN(C)C(=S)N1CCC1,1.4201,100.09,-0.19262,0.00026,0.19288,0.180523,36.137,-743.377418,-743.367202,-743.366258,-743.413329,9
146970,CN(C)C(=S)NC1CC1,0.4426,99.57,-0.19158,0.00914,0.20072,0.179428,37.929,-743.377474,-743.366767,-743.365823,-743.414351,9
146971,C=CN(C)C(=S)N(C)C,0.7877,106.15,-0.19995,-0.02544,0.17451,0.178827,38.913,-743.380893,-743.370081,-743.369136,-743.416911,9
146972,[CH2]C(C)=NC(=S)N(C)C,1.3755,105.1,-0.19619,-0.01541,0.18078,0.178046,39.712,-743.393597,-743.382237,-743.381293,-743.431457,9
146973,C=CCNC(=S)N(C)C,0.6926,104.18,-0.19359,0.00354,0.19713,0.178376,39.188,-743.388504,-743.377028,-743.376084,-743.427331,9
146974,C#CCNC(=S)N(C)C,-0.5742,98.97,-0.19891,0.00789,0.2068,0.154112,38.773,-742.156216,-742.144811,-742.143867,-742.194665,9
146975,CN(C)C(=S)N(C)C=N,1.815,99.9,-0.20561,-0.03203,0.17358,0.167967,37.685,-759.448223,-759.437553,-759.436609,-759.484243,9
146976,CC(=N)NC(=S)N(C)C,-0.1723,98.77,-0.19223,-0.02091,0.17132,0.166593,38.748,-759.452138,-759.440826,-759.439882,-759.490167,9
146977,CN(C)C(=S)NCC#N,-3.0075,93.97,-0.2134,-0.00892,0.20448,0.143853,36.634,-758.261735,-758.25079,-758.249846,-758.299806,9
146978,CN(C)C(=S)NCCN,-0.7405,99.97,-0.19085,0.0134,0.20425,0.191005,40.737,-760.642401,-760.630385,-760.629441,-760.681684,9
146979,CN(C)C(=S)N(C)C=O,-3.6002,93.75,-0.21319,-0.0421,0.17109,0.155346,36.824,-779.346923,-779.336262,-779.335318,-779.383209,9
146980,CC(=O)NC(=S)N(C)C,-1.5025,94.04,-0.19958,-0.03172,0.16786,0.154113,37.812,-779.356183,-779.344881,-779.343937,-779.394687,9
146981,CN(C)C(=S)NCC=O,5.1414,94.35,-0.20793,-0.01427,0.19366,0.154223,37.578,-779.335212,-779.323989,-779.323044,-779.374148,9
146982,CN(C)C(=S)NCCO,2.5559,95.51,-0.19802,0.00871,0.20673,0.17874,39.862,-780.523526,-780.511844,-780.5109,-780.562281,9
146983,C=NN(C)C(=S)N(C)C,0.3263,102.69,-0.19597,-0.02815,0.16782,0.166213,38.026,-759.402925,-759.3922,-759.391256,-759.43906,9
146984,CN(C)C(=S)NN1CC1,0.6595,97.6,-0.19229,0.00312,0.19541,0.167234,37.004,-759.380555,-759.370044,-759.3691,-759.417222,9
146985,C=CN(N)C(=S)N(C)C,-1.9651,103.52,-0.20238,-0.02855,0.17383,0.167358,38.743,-759.400223,-759.389388,-759.388444,-759.436451,9
146986,C=CN(O)C(=S)N(C)C,-0.7724,100.31,-0.20473,-0.03004,0.17469,0.153962,38.267,-779.264228,-779.253436,-779.252492,-779.300398,9
146987,C=CN(C)S(=O)(=O)C=C,0.531,86.65,-0.22892,-0.03812,0.1908,0.141111,36.769,-799.142971,-799.132806,-799.131862,-799.178579,9
146988,C#CS(=O)(=O)N(C)C=C,-1.72,82.54,-0.23901,-0.02428,0.21473,0.117554,35.765,-797.897789,-797.88786,-797.886916,-797.933078,9
146989,C=CS(=O)(=O)CN(C)C,0.3668,88.54,-0.2123,-0.03705,0.17525,0.163541,39.018,-800.334401,-800.323374,-800.32243,-800.37137,9
146990,C#CS(=O)(=O)CN(C)C,1.0072,85.54,-0.22499,-0.02183,0.20316,0.139419,38.182,-799.087473,-799.07633,-799.075385,-799.125762,9
146991,C=CS(=O)(=O)[CH]C=NC,4.5699,93.11,-0.22321,-0.02495,0.19826,0.141216,37.188,-799.146921,-799.136337,-799.135393,-799.183587,9
146992,C#CS(=O)(=O)[CH]C=NC,5.6281,89.17,-0.23013,-0.02194,0.20819,0.117551,36.315,-797.903018,-797.892591,-797.891647,-797.939619,9
146993,C=CS(=O)(=O)C(C)NC,0.6996,86.92,-0.23134,-0.03275,0.19859,0.163629,39.463,-800.339076,-800.327956,-800.327012,-800.376127,9
146994,C#CS(=O)(=O)C(C)NC,0.9598,83.91,-0.23559,-0.01842,0.21717,0.139807,38.957,-799.097881,-799.086866,-799.085922,-799.134234,9
146995,C=CS(=O)(=O)CCNC,-0.3518,87.16,-0.23143,-0.03656,0.19487,0.164623,38.222,-800.338341,-800.327452,-800.326508,-800.37561,9
146996,C#CS(=O)(=O)CCNC,-1.0573,83.95,-0.23637,-0.0245,0.21187,0.140914,37.335,-799.093314,-799.082567,-799.081623,-799.130481,9
146997,C=CN(C)S(=O)(=O)C#N,-3.9286,77.42,-0.26049,-0.04082,0.21967,0.10686,34.105,-813.994955,-813.985261,-813.984317,-814.030188,9
146998,C=CN(C)S(=O)(=O)CN,-0.2678,82.41,-0.22498,0.02134,0.24632,0.153833,38.265,-816.402019,-816.391449,-816.390504,-816.437797,9
146999,CN(C)CS(=O)(=O)C#N,4.7374,78.24,-0.24813,-0.03606,0.21207,0.128807,36.552,-815.187789,-815.177077,-815.176133,-815.224502,9
147000,CN=C[CH]S(=O)(=O)C#N,-8.5765,83.79,-0.25183,-0.04252,0.20931,0.107017,34.511,-814.004467,-813.994314,-813.99337,-814.041093,9
147001,CNC(C)S(=O)(=O)C#N,4.7922,79.25,-0.25337,-0.03636,0.21701,0.128746,37.662,-815.197153,-815.186191,-815.185247,-815.233676,9
147002,CNCCS(=O)(=O)C#N,-4.6358,78.89,-0.24968,-0.04492,0.20476,0.130054,35.776,-815.190387,-815.179844,-815.178899,-815.227554,9
147003,C=CN(C)S(=O)(=O)C=O,-1.0879,77.19,-0.23901,-0.07692,0.16209,0.116694,35.307,-835.081,-835.070793,-835.069849,-835.117014,9
147004,C=CN(C)S(=O)(=O)CO,0.6246,78.97,-0.23275,0.01346,0.24621,0.141272,37.176,-836.281712,-836.271341,-836.270397,-836.317582,9
147005,CN(C)CS(=O)(=O)C=O,-5.2996,79.65,-0.24572,-0.06173,0.18399,0.139233,37.31,-836.270157,-836.259361,-836.258417,-836.306883,9
147006,CN(C)CS(=O)(=O)CO,-2.6967,82.03,-0.22718,0.03666,0.26384,0.16324,39.296,-837.466868,-837.455544,-837.4546,-837.504852,9
147007,CN=C[CH]S(=O)(=O)C=O,-5.6021,83.04,-0.23532,-0.0516,0.18372,0.116726,35.738,-835.087965,-835.077239,-835.076295,-835.125729,9
147008,CN=C[CH]S(=O)(=O)CO,4.9807,84.52,-0.2266,-0.00088,0.22572,0.141297,37.588,-836.286749,-836.2759,-836.274956,-836.324117,9
147009,CNC(C)S(=O)(=O)C=O,1.5787,79.06,-0.23424,-0.07012,0.16412,0.138987,38.437,-836.281391,-836.270138,-836.269194,-836.318473,9
147010,CNC(C)S(=O)(=O)CO,-2.2346,79.56,-0.23765,0.05524,0.29289,0.164276,39.752,-837.48486,-837.473824,-837.472879,-837.521006,9
147011,CNCCS(=O)(=O)C=O,2.2797,78.27,-0.23714,-0.07682,0.16032,0.139983,36.93,-836.278141,-836.267178,-836.266234,-836.315808,9
147012,CNCCS(=O)(=O)CO,-1.969,80.3,-0.23681,0.0559,0.29271,0.164664,38.643,-837.47897,-837.467921,-837.466977,-837.516452,9
147013,CN=C[CH]S(=O)(=O)NC,-4.284,88.14,-0.21875,0.00388,0.22263,0.153582,38.411,-816.409485,-816.398359,-816.397415,-816.446992,9
147014,CNC(C)S(=O)(=O)NC,-2.3149,82.59,-0.23882,0.06675,0.30557,0.176556,40.446,-817.608536,-817.597131,-817.596187,-817.645584,9
147015,CNCCS(=O)(=O)NC,0.6293,83.45,-0.23046,0.06249,0.29295,0.17685,39.697,-817.603427,-817.591966,-817.591022,-817.641456,9
147016,C=CN(C)S(=O)(=O)NO,1.6593,76.82,-0.23678,0.0139,0.25068,0.129295,37.006,-852.28061,-852.270194,-852.26925,-852.316633,9
147017,CN(C)CS(=O)(=O)NO,3.6953,77.33,-0.23797,0.03262,0.27059,0.151914,38.931,-853.473788,-853.462697,-853.461753,-853.510681,9
147018,CN=C[CH]S(=O)(=O)NO,-6.0363,82.62,-0.23097,-0.00998,0.22099,0.129362,37.498,-852.287618,-852.27671,-852.275766,-852.324799,9
147019,CNC(C)S(=O)(=O)NO,-3.4413,76.69,-0.24277,0.03641,0.27918,0.152239,39.595,-853.483835,-853.47266,-853.471716,-853.52032,9
147020,CNCCS(=O)(=O)NO,-3.147,77.73,-0.24024,0.02473,0.26497,0.152455,38.745,-853.477436,-853.466124,-853.465179,-853.515384,9
147021,CN=C[CH]S(=O)(=O)OC,-4.6234,84.1,-0.22605,-0.00018,0.22587,0.141056,37.37,-836.293899,-836.282826,-836.281881,-836.332041,9
147022,CNC(C)S(=O)(=O)OC,1.1587,79.71,-0.23774,0.06108,0.29882,0.163665,39.543,-837.488113,-837.476568,-837.475624,-837.526237,9
147023,CNCCS(=O)(=O)OC,-0.6471,79.88,-0.23443,0.05788,0.29231,0.164474,38.393,-837.486661,-837.47527,-837.474326,-837.525319,9
147024,CN=Cn1ccc(Cl)c1,2.4984,93.38,-0.22192,-0.02657,0.19535,0.122457,31.017,-802.425057,-802.41649,-802.415546,-802.459087,9
147025,CN(C)n1ccc(Cl)c1,-3.995,87.87,-0.21107,0.03092,0.24199,0.145055,33.615,-803.579715,-803.570596,-803.569652,-803.614319,9
147026,CN=Cn1cc(Cl)cn1,1.1927,89.91,-0.24386,-0.03835,0.20551,0.110799,29.707,-818.459238,-818.450847,-818.449903,-818.493261,9
147027,CN(C)n1cc(Cl)cn1,-2.4076,84.19,-0.23692,0.0084,0.24532,0.134076,32.02,-819.626338,-819.617512,-819.616568,-819.660685,9
147028,CN=Cn1ccc(=O)s1,-3.9863,94.62,-0.22532,-0.05447,0.17085,0.109007,31.309,-776.949364,-776.940562,-776.939617,-776.983678,9
147029,CN(C)n1ccc(=O)s1,5.6043,89.11,-0.21338,-0.02625,0.18713,0.131249,34.045,-778.101413,-778.091917,-778.090973,-778.137098,9
147030,CN=CN1CCNC1=S,-0.4488,98.49,-0.21051,-0.02389,0.18662,0.146216,29.177,-758.279056,-758.271014,-758.270069,-758.312769,9
147031,CN(C)N1CCNC1=S,-1.6002,95.16,-0.19252,0.00504,0.19756,0.169513,35.115,-759.426876,-759.417235,-759.416291,-759.461915,9
147032,CN=CN1CCS1(=O)=O,1.0024,81.54,-0.2473,0.00391,0.25121,0.131247,33.176,-815.210784,-815.201377,-815.200433,-815.24612,9
147033,CN(C)N1CCS1(=O)=O,1.8404,80.21,-0.21326,0.04944,0.2627,0.154128,35.47,-816.356945,-816.347331,-816.346387,-816.392098,9
147034,CN=CN1C=C[SH]=C1[NH],0.0391,94.62,-0.20385,-0.01816,0.18569,0.121591,32.051,-757.066457,-757.057745,-757.056801,-757.100404,9
147035,CN(C)N1C=C[SH]=C1[NH],-1.2459,91.09,-0.19094,0.0133,0.20424,0.143544,34.891,-758.213819,-758.204339,-758.203395,-758.248831,9
147036,CN=Cn1ccsc1=O,1.2979,89.22,-0.22409,-0.02769,0.1964,0.10963,30.844,-776.972615,-776.96412,-776.963176,-777.00638,9
147037,CN(C)n1ccsc1=O,1.0213,85.64,-0.21435,0.00337,0.21772,0.132291,33.494,-778.12783,-778.118771,-778.117827,-778.161894,9
147038,CN=CN1CS(=O)(=O)C1,2.9974,82.47,-0.24448,0.00496,0.24944,0.130666,33.391,-815.195846,-815.186503,-815.185559,-815.231136,9
147039,CN=CN1[SH]=CC=C1[NH],1.9327,95.86,-0.20513,-0.04238,0.16275,0.121311,31.905,-757.049662,-757.040907,-757.039963,-757.083726,9
147040,CN(C)N1S[CH]C=C1[NH],0.8856,94.53,-0.1966,-0.02581,0.17079,0.143473,34.739,-758.198148,-758.188762,-758.187818,-758.232558,9
147041,CN=CN1[SH]=C[CH]C1=O,-0.6178,89.89,-0.22822,-0.0526,0.17562,0.109187,30.798,-776.954729,-776.946179,-776.945235,-776.988623,9
147042,CN(C)N1[SH]=C[CH]C1=O,0.2425,88.3,-0.21744,-0.03,0.18744,0.131168,31.73,-778.105145,-778.096616,-778.095672,-778.138621,9
147043,CN(C=N)c1cccs1,1.3597,96.14,-0.20153,-0.01339,0.18814,0.13361,32.598,-741.012313,-741.00335,-741.002406,-741.047184,9
147044,CNC=Nc1cccs1,-3.6163,103.36,-0.18695,-0.00991,0.17704,0.133344,32.909,-741.018551,-741.009409,-741.008464,-741.053595,9
147045,CNC(=N)c1cccs1,1.4884,93.18,-0.22539,-0.03479,0.1906,0.134342,32.691,-741.024622,-741.01574,-741.014796,-741.058986,9
147046,CN=C[N]C1=CCNS1,-4.7679,106.06,-0.20709,-0.0495,0.15759,0.120219,32.516,-757.043213,-757.034163,-757.033219,-757.077993,9
147047,CN(C)[N]C1=[SH]NC=C1,2.2071,97.15,-0.19107,-0.02311,0.16796,0.143576,34.623,-758.197472,-758.188019,-758.187074,-758.233227,9
147048,CN(C=N)c1ccns1,1.7634,92.03,-0.21959,-0.02815,0.19144,0.122223,31.329,-757.066311,-757.057537,-757.056593,-757.102312,9
147049,CNC(=N)c1ccns1,-1.0006,88.05,-0.2375,-0.05347,0.18403,0.122665,31.563,-757.074532,-757.065767,-757.064822,-757.10899,9
147050,CN(C=N)c1ccsc1,1.2218,95.18,-0.20227,-0.01558,0.18669,0.133833,32.496,-741.01348,-741.004628,-741.003684,-741.048013,9
147051,CNC=Nc1ccsc1,3.4553,100.62,-0.19439,-0.0031,0.19129,0.133447,32.839,-741.018167,-741.009116,-741.008171,-741.053025,9
147052,CNC(=N)c1ccsc1,-1.2705,92.86,-0.22489,-0.02711,0.19778,0.134398,32.67,-741.024818,-741.015989,-741.015045,-741.059098,9
147053,CN=CNc1ccsn1,1.4723,96.42,-0.2119,-0.03021,0.18169,0.121785,31.651,-757.076507,-757.067737,-757.066793,-757.11106,9
147054,CN(C=N)c1ccsn1,-1.569,91.62,-0.21329,-0.03219,0.1811,0.122582,31.131,-757.074042,-757.065497,-757.064553,-757.108197,9
147055,CN(C)Nc1ccsn1,2.816,91.93,-0.19921,-0.00768,0.19153,0.143841,32.467,-758.227331,-758.218766,-758.217822,-758.260938,9
147056,CNC(=N)c1ccsn1,2.4246,89.19,-0.2177,-0.04907,0.16863,0.12196,30.08,-757.079859,-757.071674,-757.07073,-757.113665,9
147057,CN=CNc1cncs1,0.2409,96.58,-0.21378,-0.02886,0.18492,0.121493,31.906,-757.067446,-757.058505,-757.05756,-757.10247,9
147058,CN(C=N)c1cncs1,0.1377,91.8,-0.21534,-0.02944,0.1859,0.122112,31.413,-757.066401,-757.0576,-757.056656,-757.101255,9
147059,CNC(=N)c1cncs1,0.3028,88.38,-0.23391,-0.04838,0.18553,0.122803,31.581,-757.078273,-757.069526,-757.068581,-757.112651,9
147060,CN(C=N)c1cnsc1,-0.7434,90.88,-0.21427,-0.03675,0.17752,0.122202,31.272,-757.063328,-757.054661,-757.053717,-757.097834,9
147061,CNC=Nc1cnsc1,4.9782,97.1,-0.20462,-0.0192,0.18542,0.121739,31.654,-757.068952,-757.05998,-757.059035,-757.104096,9
147062,CNC(=N)c1cnsc1,0.652,88.25,-0.23393,-0.04615,0.18778,0.122706,31.49,-757.07466,-757.06598,-757.065036,-757.108959,9
147063,CN=CNc1cscn1,0.9259,96.05,-0.20552,-0.03112,0.1744,0.121096,30.022,-757.073985,-757.065632,-757.064688,-757.108584,9
147064,CN(C=N)c1cscn1,1.7783,91.67,-0.20752,-0.03196,0.17556,0.122238,31.381,-757.073334,-757.064552,-757.063607,-757.108293,9
147065,CNC(=N)c1cscn1,1.8648,89.15,-0.22728,-0.04183,0.18545,0.122868,31.48,-757.080952,-757.072324,-757.07138,-757.115095,9
147066,CN=CNc1nccs1,0.9331,97.83,-0.20975,-0.02003,0.18972,0.121791,31.875,-757.078801,-757.069919,-757.068975,-757.113503,9
147067,CN(C=N)c1nccs1,1.2579,92.68,-0.21088,-0.02044,0.19044,0.122541,31.354,-757.078195,-757.069576,-757.068632,-757.112257,9
147068,CNC(=N)c1nccs1,-2.1629,89.56,-0.22106,-0.05304,0.16802,0.121999,30.142,-757.084597,-757.076339,-757.075395,-757.118489,9
147069,CN=C[N]C1=[SH]C=CN1,-3.0263,102.11,-0.20189,-0.02163,0.18026,0.120681,32.377,-757.057116,-757.048127,-757.047183,-757.091812,9
147070,CN(C)[N]C1=[SH]C=CN1,-2.0378,94.54,-0.18912,0.01557,0.20469,0.144019,34.833,-758.222947,-758.213511,-758.212567,-758.257944,9
147071,CN(C)[N]C1=[SH]C=CO1,1.4804,89.82,-0.21033,0.00616,0.21649,0.131717,33.208,-778.090393,-778.081328,-778.080384,-778.12505,9
147072,C=CN(C=NC)C(N)=S,-3.0779,102.77,-0.21315,-0.04287,0.17028,0.14386,36.473,-758.245906,-758.23565,-758.234706,-758.282112,9
147073,C=CN(C(N)=S)N(C)C,-2.9579,99.31,-0.20423,-0.02865,0.17558,0.166387,39.278,-759.405938,-759.39507,-759.394126,-759.442134,9
147074,C=CC(=NC)NC(N)=S,2.1789,99.33,-0.19704,-0.05039,0.14665,0.143749,37.109,-758.248907,-758.23841,-758.237466,-758.285762,9
147075,C#CC(=NC)NC(N)=S,-5.4949,99.84,-0.20834,-0.06182,0.14652,0.120412,33.571,-757.039308,-757.030046,-757.029101,-757.074228,9
147076,CN=C(N)CS(C)(=O)=O,2.797,82.65,-0.24861,0.0,0.24861,0.152204,38.996,-816.4238,-816.41291,-816.411966,-816.460513,9
147077,CN=CN(C)S(C)(=O)=O,-0.9738,84.02,-0.24969,0.00953,0.25922,0.152224,38.204,-816.421838,-816.410885,-816.409941,-816.458543,9
147078,CN=CNCS(C)(=O)=O,-2.6363,85.56,-0.23489,0.01299,0.24788,0.152181,38.193,-816.419304,-816.408387,-816.407442,-816.456515,9
147079,CN(C)N=CS(C)(=O)=O,6.0034,88.46,-0.23231,-0.02445,0.20786,0.151099,38.66,-816.380422,-816.369303,-816.368358,-816.418124,9
147080,CN(C)N(C)S(C)(=O)=O,-1.6316,82.63,-0.22953,0.06251,0.29204,0.174568,40.921,-817.571493,-817.560067,-817.559123,-817.607881,9
147081,CN=C(NC)S(C)(=O)=O,-3.2187,83.54,-0.24105,-0.01145,0.2296,0.152055,39.0,-816.412197,-816.400843,-816.399899,-816.449656,9
147082,CNC(=N)[CH]S(C)(=O)=O,-5.9263,86.18,-0.20691,0.02043,0.22734,0.153112,39.47,-816.426521,-816.415519,-816.414575,-816.463393,9
147083,CN=CNC(=S)N1CC1,1.6494,104.18,-0.20716,-0.02529,0.18187,0.144117,32.633,-758.224681,-758.215385,-758.214441,-758.260047,9
147084,CN(C=N)C(=S)N1CC1,-2.1949,98.93,-0.2054,-0.02651,0.17889,0.144859,32.211,-758.217895,-758.208876,-758.207932,-758.252754,9
147085,CN(C)NC(=S)N1CC1,-0.1654,99.59,-0.18647,0.00941,0.19588,0.165886,33.421,-759.372331,-759.363138,-759.362194,-759.407284,9
147086,CN=CNC(=S)N(C)C,1.4389,104.7,-0.20396,-0.02228,0.18168,0.166926,38.253,-759.458378,-759.447022,-759.446078,-759.497114,9
147087,[CH2]C=NC(=S)NC=NC,-0.0888,110.85,-0.21779,-0.04279,0.175,0.144052,36.294,-758.262175,-758.251803,-758.250859,-758.298657,9
147088,[CH2]C=NC(=S)N(C)C=N,0.5398,105.31,-0.2157,-0.04386,0.17184,0.144948,35.635,-758.257538,-758.247516,-758.246572,-758.293911,9
147089,CN(C)NC(=S)N(C)C,-1.762,99.11,-0.19255,0.00981,0.20236,0.189201,41.252,-760.604574,-760.59248,-760.591536,-760.644361,9
147090,[CH2]C=NC(=S)NN(C)C,-1.6241,104.61,-0.19753,-0.01351,0.18402,0.165761,37.182,-759.411028,-759.400706,-759.399762,-759.44709,9
147091,CN=C(N)CS(=O)(=O)O,0.1217,74.35,-0.2423,0.00571,0.24801,0.129484,37.056,-852.37145,-852.361103,-852.360159,-852.407368,9
147092,CN=CNCS(=O)(=O)O,2.7759,77.01,-0.24405,0.00793,0.25198,0.129433,36.282,-852.362015,-852.351641,-852.350696,-852.3986,9
147093,CN(C)N=CS(=O)(=O)O,7.9628,80.03,-0.2468,-0.03723,0.20957,0.128336,36.451,-852.320798,-852.310412,-852.309468,-852.357359,9
147094,CN=C(NC)S(=O)(=O)O,6.5338,75.1,-0.262,-0.01708,0.24492,0.128811,36.559,-852.35507,-852.344295,-852.343351,-852.392703,9
147095,CNC(=N)[CH]S(=O)(=O)O,-5.645,77.89,-0.21329,0.01481,0.2281,0.130022,37.849,-852.369165,-852.358511,-852.357567,-852.405606,9
147096,CN=C(NO)S(C)(=O)=O,3.0119,77.11,-0.25261,-0.02414,0.22847,0.12792,37.842,-852.289717,-852.27874,-852.277796,-852.326662,9
147097,CN=CN(O)S(C)(=O)=O,3.1316,78.25,-0.24799,-0.01649,0.2315,0.127825,36.772,-852.29949,-852.289122,-852.288178,-852.335184,9
147098,CN=CNOS(C)(=O)=O,2.1602,78.64,-0.24759,-0.00225,0.24534,0.127718,36.545,-852.302902,-852.292365,-852.29142,-852.339674,9
147099,CN(C=NO)S(C)(=O)=O,1.1568,76.83,-0.23108,0.0056,0.23668,0.128512,37.239,-852.309026,-852.298454,-852.29751,-852.3451,9
147100,CN(C(N)=O)S(C)(=O)=O,-0.2601,71.95,-0.27156,0.02281,0.29437,0.130156,36.541,-852.399775,-852.389558,-852.388614,-852.435581,9
147101,CNC(=N)OS(C)(=O)=O,1.9334,74.58,-0.23822,0.02774,0.26596,0.12901,36.793,-852.373394,-852.362837,-852.361893,-852.410022,9
147102,CN(C(N)=S)C1(C)CC1,5.6738,97.0,-0.19351,0.01039,0.2039,0.17925,39.062,-743.390935,-743.380422,-743.379478,-743.426739,9
147103,C=CC(=C)N(C)C(N)=S,-5.0767,102.71,-0.19831,-0.04734,0.15097,0.155131,38.038,-742.191964,-742.181421,-742.180477,-742.228301,9
147104,C#CC(=C)N(C)C(N)=S,-4.7232,99.98,-0.20167,-0.05117,0.1505,0.13103,37.352,-740.960016,-740.949625,-740.94868,-740.996368,9
147105,CN(C(N)=S)C(C)(C)C,5.4298,101.15,-0.19219,0.00272,0.19491,0.201602,42.575,-744.596569,-744.585107,-744.584163,-744.633703,9
147106,C=C(C#N)N(C)C(N)=S,-1.353,94.55,-0.21693,-0.0737,0.14323,0.120667,35.257,-757.062128,-757.052126,-757.051181,-757.098218,9
147107,C=C(CN)N(C)C(N)=S,5.0884,96.47,-0.19617,-0.00643,0.18974,0.167882,39.239,-759.444612,-759.433645,-759.432701,-759.481749,9
147108,C=C(C=O)N(C)C(N)=S,-2.2014,92.94,-0.20978,-0.08763,0.12215,0.131118,36.146,-778.136973,-778.126665,-778.125721,-778.173422,9
147109,C=C(CO)N(C)C(N)=S,3.9829,92.86,-0.20112,-0.01393,0.18719,0.155146,38.451,-779.323324,-779.312496,-779.311552,-779.360375,9
147110,C=CC(=N)N(C)C(N)=S,5.5405,98.79,-0.20088,-0.05284,0.14804,0.145224,35.594,-758.261642,-758.251936,-758.250992,-758.29702,9
147111,C#CC(=N)N(C)C(N)=S,5.2283,96.59,-0.20598,-0.06186,0.14412,0.120955,34.917,-757.029204,-757.019562,-757.018618,-757.064914,9
147112,C=CC(=O)N(C)C(N)=S,4.0369,95.39,-0.21109,-0.07033,0.14076,0.133025,34.694,-778.163232,-778.153622,-778.152678,-778.19876,9
147113,C#CC(=O)N(C)C(N)=S,-3.4773,91.86,-0.21737,-0.074,0.14337,0.108507,34.139,-776.927305,-776.917683,-776.916739,-776.96323,9
147114,C=CS(=O)(=O)C(N)=NC,-2.3048,82.27,-0.25432,-0.03884,0.21548,0.128641,37.462,-815.205924,-815.195257,-815.194313,-815.24242,9
147115,C#CS(=O)(=O)C(N)=NC,3.0805,79.0,-0.25985,-0.03786,0.22199,0.104934,36.544,-813.958017,-813.947544,-813.9466,-813.994223,9
147116,C=CS(=O)(=O)NC=NC,-0.2463,85.73,-0.25613,-0.04222,0.21391,0.129337,35.962,-815.209411,-815.199195,-815.198251,-815.245744,9
147117,C#CS(=O)(=O)NC=NC,-1.5968,81.12,-0.26753,-0.03114,0.23639,0.105748,34.919,-813.963579,-813.953628,-813.952684,-813.999458,9
147118,C=CS(=O)(=O)N(C)C=N,-0.594,81.41,-0.25856,-0.04419,0.21437,0.130088,35.574,-815.208987,-815.198857,-815.197913,-815.24503,9
147119,C#CS(=O)(=O)N(C)C=N,-0.406,77.62,-0.26921,-0.03211,0.2371,0.106567,34.556,-813.963122,-813.953278,-813.952334,-813.998617,9
147120,C=CS(=O)(=O)NN(C)C,-2.3504,83.41,-0.24181,-0.03106,0.21075,0.151885,38.351,-816.362691,-816.352031,-816.351086,-816.398895,9
147121,C#CS(=O)(=O)NN(C)C,2.8937,79.44,-0.25094,-0.01766,0.23328,0.128156,37.344,-815.118628,-815.108185,-815.107241,-815.154639,9
147122,CN=C(N)S(=O)(=O)C#N,-5.3026,74.15,-0.28063,-0.05661,0.22402,0.094044,35.038,-830.054754,-830.044449,-830.043504,-830.091068,9
147123,CN=CNS(=O)(=O)C#N,3.4929,76.09,-0.28831,-0.04837,0.23994,0.094971,33.287,-830.059733,-830.050035,-830.049091,-830.095451,9
147124,CN(C=N)S(=O)(=O)C#N,2.8783,72.55,-0.29413,-0.04929,0.24484,0.095759,32.954,-830.059242,-830.049633,-830.048689,-830.094622,9
147125,CN(C)NS(=O)(=O)C#N,-4.9041,74.53,-0.26663,-0.03418,0.23245,0.117511,35.792,-831.217317,-831.20708,-831.206136,-831.253188,9
147126,CN=C(N)S(=O)(=O)C=O,-5.5023,75.18,-0.26349,-0.06697,0.19652,0.104278,36.017,-851.142537,-851.131885,-851.130941,-851.179256,9
147127,CN=C(N)S(=O)(=O)CO,3.959,76.35,-0.26221,-0.01484,0.24737,0.12871,37.93,-852.342596,-852.331671,-852.330727,-852.37944,9
147128,CN=CNS(=O)(=O)C=O,0.8059,75.93,-0.26903,-0.08154,0.18749,0.104825,34.488,-851.146967,-851.136708,-851.135764,-851.183701,9
147129,CN=CNS(=O)(=O)CO,-0.4382,77.93,-0.26212,-0.00017,0.26195,0.129372,36.408,-852.348248,-852.337792,-852.336848,-852.384957,9
147130,CN(C=N)S(=O)(=O)C=O,-0.0574,72.49,-0.27095,-0.08267,0.18828,0.105665,34.124,-851.146376,-851.136256,-851.135312,-851.182637,9
147131,CN(C=N)S(=O)(=O)CO,-0.5196,74.35,-0.26206,0.00178,0.26384,0.130319,35.987,-852.347127,-852.336847,-852.335903,-852.38316,9
147132,CN(C)NS(=O)(=O)C=O,-1.3672,75.23,-0.24788,-0.07973,0.16815,0.127421,36.685,-852.29616,-852.285484,-852.28454,-852.332962,9
147133,CN(C)NS(=O)(=O)CO,-3.5428,77.03,-0.2472,0.04368,0.29088,0.151618,39.033,-853.497718,-853.486613,-853.485669,-853.534868,9
147134,CNC(=N)S(=O)(=O)OC,0.0719,74.91,-0.25032,-0.01746,0.23286,0.129386,36.791,-852.354969,-852.344019,-852.343075,-852.392648,9
147135,CN(C=O)c1cccs1,-3.0241,89.29,-0.22349,-0.02419,0.1993,0.121405,31.424,-760.914349,-760.905637,-760.904693,-760.948929,9
147136,CNC(=O)c1cccs1,-0.2649,89.29,-0.23881,-0.04047,0.19834,0.121087,28.354,-760.930318,-760.922709,-760.921765,-760.963118,9
147137,CN(C=O)c1ccns1,0.0154,85.63,-0.23772,-0.04124,0.19648,0.109958,28.245,-776.966008,-776.958424,-776.95748,-776.998581,9
147138,CNC(=O)c1ccns1,2.3095,83.94,-0.26153,-0.06027,0.20126,0.109552,27.122,-776.979353,-776.971963,-776.971019,-777.012006,9
147139,CN(C=O)c1ccsc1,2.3515,89.13,-0.21647,-0.02537,0.1911,0.12173,29.395,-760.913733,-760.906053,-760.905108,-760.946332,9
147140,CNC(=O)c1ccsc1,-0.2982,88.46,-0.2416,-0.03247,0.20913,0.121121,28.422,-760.929418,-760.921828,-760.920884,-760.962248,9
147141,CN(C=O)c1ccsn1,2.9016,85.22,-0.23227,-0.04169,0.19058,0.11017,30.104,-776.973576,-776.965206,-776.964262,-777.007987,9
147142,CNC(=O)c1ccsn1,-1.3225,84.73,-0.25043,-0.05207,0.19836,0.110457,30.477,-776.986537,-776.977937,-776.976993,-777.021028,9
147143,CN(C=O)c1cncs1,1.3302,85.89,-0.22527,-0.03678,0.18849,0.109913,28.401,-776.965129,-776.957524,-776.95658,-776.997695,9
147144,CNC(=O)c1cncs1,1.0103,84.11,-0.25483,-0.05336,0.20147,0.109666,27.153,-776.983724,-776.976296,-776.975352,-777.016448,9
147145,CN(C=O)c1cnsc1,-0.5321,84.87,-0.23179,-0.04557,0.18622,0.110068,28.145,-776.963716,-776.956224,-776.95528,-776.996235,9
147146,CNC(=O)c1cnsc1,1.6269,83.95,-0.25767,-0.04958,0.20809,0.109547,29.166,-776.979188,-776.970869,-776.969925,-777.01509,9
147147,CN(C=O)c1cscn1,3.132,85.37,-0.22409,-0.04061,0.18348,0.109953,28.342,-776.974041,-776.966408,-776.965464,-777.006807,9
147148,CNC(=O)c1cscn1,0.8643,84.61,-0.2478,-0.04201,0.20579,0.110048,30.812,-776.979354,-776.970566,-776.969621,-777.014403,9
147149,CN(C=O)c1nccs1,2.9113,86.33,-0.22681,-0.0335,0.19331,0.110121,30.341,-776.977156,-776.968713,-776.967769,-777.011294,9
147150,CNC(=O)c1nccs1,-0.9307,85.8,-0.25247,-0.05556,0.19691,0.11059,30.47,-776.991544,-776.982894,-776.981949,-777.026069,9
147151,CNC(=O)CS(C)(=O)=O,1.2846,76.65,-0.26121,0.00295,0.26416,0.140789,37.134,-836.337316,-836.326558,-836.325614,-836.374704,9
147152,CN(C=O)C(=S)N1CC1,4.1187,92.86,-0.21226,-0.03986,0.1724,0.132335,31.287,-778.11583,-778.106953,-778.106009,-778.150877,9
147153,[CH2]C=NC(=S)N(C)C=O,-2.5732,98.93,-0.22249,-0.0564,0.16609,0.132383,32.711,-778.154843,-778.14587,-778.144925,-778.189095,9
147154,CNC(=O)CS(N)(=O)=O,3.986,73.11,-0.27261,-0.00267,0.26994,0.13025,36.448,-852.390345,-852.379915,-852.37897,-852.427073,9
147155,CNC(=O)NS(C)(=O)=O,3.3981,73.6,-0.2679,0.0289,0.2968,0.129332,37.119,-852.396957,-852.386165,-852.385221,-852.433917,9
147156,C=CS(=O)(=O)N(C)C=O,2.5127,76.14,-0.27688,-0.05329,0.22359,0.117756,34.608,-835.107979,-835.098086,-835.097142,-835.14353,9
147157,C#CS(=O)(=O)N(C)C=O,-1.4686,72.73,-0.28582,-0.0429,0.24292,0.09404,33.66,-833.86125,-833.851526,-833.850582,-833.896684,9
147158,C=CS(=O)(=O)C(=O)NC,-1.379,78.13,-0.25937,-0.04973,0.20964,0.117535,35.421,-835.112275,-835.101894,-835.10095,-835.148934,9
147159,C#CS(=O)(=O)C(=O)NC,-2.1567,75.38,-0.27181,-0.04881,0.223,0.093827,34.501,-833.864774,-833.854562,-833.853618,-833.901294,9
147160,CN(C=O)S(=O)(=O)CN,2.3122,73.62,-0.26666,-0.00593,0.26073,0.129675,36.654,-852.363556,-852.352756,-852.351812,-852.400817,9
147161,CNC(=O)S(=O)(=O)NC,2.0735,74.21,-0.26113,-0.01365,0.24748,0.13008,36.652,-852.379344,-852.368501,-852.367557,-852.416569,9
147162,CN(C=N)CS(C)(=O)=O,2.1546,84.0,-0.22504,0.02376,0.2488,0.152521,37.972,-816.416964,-816.405985,-816.405041,-816.454485,9
147163,CN(C=O)CS(C)(=O)=O,-0.2165,77.59,-0.25693,0.00548,0.26241,0.140382,36.876,-836.31814,-836.307482,-836.306538,-836.355139,9
147164,C=NN(C)CS(C)(=O)=O,1.1983,85.13,-0.22121,0.00455,0.22576,0.151357,38.147,-816.375596,-816.364901,-816.363957,-816.412495,9
147165,CNC(=S)N1CC1(C)C,1.5782,100.94,-0.19204,0.0132,0.20524,0.177401,37.694,-743.379754,-743.369155,-743.36821,-743.416231,9
147166,C=CC1CN1C(=S)NC,-0.5743,99.11,-0.20474,-0.01391,0.19083,0.155669,35.966,-742.166124,-742.155879,-742.154935,-742.202643,9
147167,C#CC1CN1C(=S)NC,-0.404,96.23,-0.2102,-0.02028,0.18992,0.131713,35.202,-740.93379,-740.923833,-740.922889,-740.969914,9
147168,CNC(=S)N1CC1C#N,-1.2516,91.06,-0.22588,-0.0433,0.18258,0.121441,33.056,-757.03958,-757.030035,-757.029091,-757.075641,9
147169,CNC(=S)N1CC1CN,0.8888,96.14,-0.20131,-0.00951,0.1918,0.168428,37.418,-759.422857,-759.412178,-759.411234,-759.459781,9
147170,CNC(=S)N1CC1C=O,2.7887,90.0,-0.21573,-0.03679,0.17894,0.131604,34.181,-778.113915,-778.103955,-778.103011,-778.150359,9
147171,CNC(=S)N1CC1CO,-0.6281,92.23,-0.2064,-0.01518,0.19122,0.155727,36.604,-779.301539,-779.291015,-779.290071,-779.338439,9
147172,CNC(=S)N1C(C)C1C,-1.8987,100.12,-0.20057,-0.00944,0.19113,0.1784,38.858,-743.388004,-743.376967,-743.376023,-743.425031,9
147173,CNC(=S)N1CCC1C,1.7056,99.59,-0.19449,0.00958,0.20407,0.18004,37.22,-743.396481,-743.385974,-743.38503,-743.432746,9
147174,CNC(=S)N1CCC1=O,-0.2203,90.93,-0.20274,-0.03362,0.16912,0.133121,33.363,-778.155028,-778.145374,-778.14443,-778.190907,9
147175,CNC(=S)n1cccc1,-0.1906,97.12,-0.21498,-0.04217,0.17281,0.135325,31.886,-741.030533,-741.021887,-741.020943,-741.064594,9
147176,CNC(=S)N1CC=CC1,-2.988,96.41,-0.19241,0.00556,0.19797,0.157632,34.235,-742.209602,-742.199849,-742.198904,-742.245905,9
147177,CNC(=S)N1CC(C)C1,-3.1163,100.37,-0.19275,0.01285,0.2056,0.179905,37.203,-743.394224,-743.383575,-743.382631,-743.431202,9
147178,CNC(=S)N1C=CCC1,2.6239,101.55,-0.197,-0.00613,0.19087,0.157993,34.322,-742.212543,-742.202782,-742.201838,-742.248537,9
147179,CNC(=S)N1CCCC1,3.2851,99.07,-0.18978,0.01542,0.2052,0.182259,35.532,-743.418026,-743.408162,-743.407218,-743.45351,9
147180,CNC(=S)n1cccn1,-0.4459,93.1,-0.21458,-0.04931,0.16527,0.123631,30.58,-757.066007,-757.057522,-757.056577,-757.100082,9
147181,CNC(=S)N1CCC=N1,3.6497,97.94,-0.1881,-0.01977,0.16833,0.145474,31.554,-758.240601,-758.231717,-758.230773,-758.275192,9
147182,CNC(=S)N1CCCN1,2.3663,96.9,-0.19579,0.00978,0.20557,0.170643,34.789,-759.429068,-759.419387,-759.418443,-759.464538,9
147183,CNC(=S)N1CCCO1,-1.4325,91.26,-0.19905,-0.00834,0.19071,0.157469,33.971,-779.28252,-779.272972,-779.272028,-779.31839,9
147184,CNC(=S)n1ccnc1,-2.0078,91.37,-0.22583,-0.05395,0.17188,0.123909,30.615,-757.087175,-757.078678,-757.077734,-757.121265,9
147185,CNC(=S)N1CC(N)C1,-2.7552,96.62,-0.19396,0.01055,0.20451,0.169148,36.757,-759.437708,-759.427257,-759.426313,-759.474336,9
147186,CNC(=S)N1C=NCC1,0.2304,95.63,-0.2092,-0.02348,0.18572,0.146866,32.965,-758.2729,-758.263443,-758.262499,-758.308384,9
147187,CNC(=S)N1CC(=O)C1,-0.0187,90.74,-0.20488,-0.04691,0.15797,0.131764,32.028,-778.133978,-778.124818,-778.123873,-778.169147,9
147188,CNC(=S)N1CC(O)C1,-1.3419,92.67,-0.19856,0.00509,0.20365,0.156367,35.932,-779.316636,-779.306374,-779.30543,-779.35308,9
147189,CNC(=S)N1C=CCN1,-3.3836,98.27,-0.19848,-0.01096,0.18752,0.146841,33.18,-758.229822,-758.220561,-758.219617,-758.264913,9
147190,CNC(=S)N1C=CCO1,3.2664,97.74,-0.19536,-0.01752,0.17784,0.132555,33.394,-778.08661,-778.076856,-778.075912,-778.12328,9
147191,CNC(=S)NC1CC1C,-1.6575,98.7,-0.19451,0.00764,0.20215,0.179244,38.792,-743.38859,-743.377676,-743.376732,-743.425616,9
147192,CNC(=S)NC1CC1N,-0.6225,95.08,-0.19566,0.00681,0.20247,0.168182,38.513,-759.429928,-759.419073,-759.418128,-759.467014,9
147193,CNC(=S)NC1CC1O,-2.8603,92.16,-0.19233,0.01439,0.20672,0.155665,37.524,-779.312893,-779.302259,-779.301315,-779.349875,9
147194,CNC(=S)NC1(C)CC1,0.36,97.57,-0.19447,0.00876,0.20323,0.178851,39.232,-743.39037,-743.379542,-743.378597,-743.426708,9
147195,CNC(=S)NC1CCC1,-0.9429,99.83,-0.19605,0.01026,0.20631,0.180349,37.255,-743.392919,-743.382398,-743.381454,-743.430558,9
147196,CNC(=S)NC1CNC1,-1.7231,95.5,-0.19727,0.0077,0.20497,0.169452,36.108,-759.429075,-759.418807,-759.417863,-759.466191,9
147197,CNC(=S)NC1COC1,1.0957,91.22,-0.20497,-0.00108,0.20389,0.156431,35.446,-779.308846,-779.298485,-779.29754,-779.346708,9
147198,CNC(=S)N(C)C1CC1,0.8703,98.19,-0.18979,0.01102,0.20081,0.17942,38.125,-743.376252,-743.365564,-743.36462,-743.412648,9
147199,CNC(=S)NCC1CC1,2.041,99.29,-0.19459,0.01147,0.20606,0.179844,38.159,-743.388283,-743.377415,-743.37647,-743.426107,9
147200,CNC(=S)NCC1CN1,0.3511,95.82,-0.20063,0.00463,0.20526,0.168711,37.092,-759.426591,-759.415916,-759.414972,-759.464329,9
147201,CNC(=S)NCC1CO1,-0.9757,91.39,-0.2037,0.00279,0.20649,0.155991,36.386,-779.308053,-779.297527,-779.296583,-779.345402,9
147202,C=CN(C=C)C(=S)NC,1.327,105.58,-0.20626,-0.02531,0.18095,0.155367,37.228,-742.184384,-742.173941,-742.172997,-742.220645,9
147203,CC=CN(C)C(=S)NC,0.0183,108.46,-0.20013,-0.01104,0.18909,0.178868,39.474,-743.398266,-743.387067,-743.386123,-743.435146,9
147204,C=C(C)N(C)C(=S)NC,-0.6522,103.35,-0.1996,-0.02758,0.17202,0.178263,39.711,-743.388502,-743.377328,-743.376384,-743.425669,9
147205,CNC(=S)N(C)C(C)C,-1.3314,102.37,-0.19128,0.01485,0.20613,0.201618,41.922,-744.60353,-744.591665,-744.590721,-744.641669,9
147206,C=CCN(C)C(=S)NC,-0.8544,103.13,-0.19485,0.00413,0.19898,0.178742,39.205,-743.389219,-743.377953,-743.377009,-743.426972,9
147207,C#CCN(C)C(=S)NC,0.7851,98.85,-0.19876,0.00799,0.20675,0.154325,38.732,-742.155713,-742.144455,-742.143511,-742.193887,9
147208,CNC(=S)N=C[C](C)C,-1.0728,110.72,-0.2007,-0.00668,0.19402,0.17737,40.844,-743.41377,-743.40164,-743.400696,-743.454094,9
147209,C=C[CH]C=NC(=S)NC,-0.8092,120.8,-0.20035,-0.03134,0.16901,0.155342,37.877,-742.205087,-742.19411,-742.193165,-742.242614,9
147210,C#C[CH]C=NC(=S)NC,1.7631,112.96,-0.20824,-0.03465,0.17359,0.131173,37.333,-740.971805,-740.960984,-740.960039,-741.008962,9
147211,[CH2]C(C=C)=NC(=S)NC,-0.8489,103.8,-0.19934,-0.02743,0.17191,0.15495,38.13,-742.189775,-742.17887,-742.177926,-742.227322,9
147212,C#CC([CH2])=NC(=S)NC,-0.825,100.45,-0.20659,-0.03114,0.17545,0.13089,37.474,-740.960196,-740.949392,-740.948448,-740.998007,9
147213,C[CH]C(C)=NC(=S)NC,0.4723,106.06,-0.19743,-0.01115,0.18628,0.177739,40.608,-743.405214,-743.393443,-743.392499,-743.443631,9
147214,CNC(=S)NC(C)(C)C,-0.9757,101.58,-0.19386,0.01324,0.2071,0.200319,41.443,-744.611278,-744.599899,-744.598955,-744.647855,9
147215,C=CC(C)NC(=S)NC,-1.0677,102.82,-0.19828,0.00353,0.20181,0.178303,40.126,-743.399641,-743.388194,-743.387249,-743.437541,9
147216,C#CC(C)NC(=S)NC,-0.8124,98.64,-0.202,0.00642,0.20842,0.153931,39.721,-742.168172,-742.156673,-742.155729,-742.206166,9
147217,CC=CCNC(=S)NC,-2.2881,105.98,-0.19529,0.00766,0.20295,0.1782,39.982,-743.403804,-743.392056,-743.391112,-743.443601,9
147218,C=C(C)CNC(=S)NC,-0.7275,102.55,-0.19871,0.00518,0.20389,0.178092,40.103,-743.403751,-743.392032,-743.391088,-743.443376,9
147219,CNC(=S)NCC(C)C,1.3977,102.27,-0.1953,0.01023,0.20553,0.201691,41.961,-744.612198,-744.600199,-744.599255,-744.651488,9
147220,CC#CCNC(=S)NC,2.7643,101.66,-0.19843,0.01031,0.20874,0.154277,39.243,-742.176759,-742.164731,-742.163786,-742.217421,9
147221,C=CCCNC(=S)NC,0.3879,102.26,-0.19914,0.00702,0.20616,0.178884,39.435,-743.397933,-743.386504,-743.38556,-743.43636,9
147222,C#CCCNC(=S)NC,-1.2986,98.01,-0.20254,0.0043,0.20684,0.154941,38.838,-742.167825,-742.15662,-742.155676,-742.205558,9
147223,C=CN(C=N)C(=S)NC,0.1791,100.05,-0.21357,-0.0311,0.18247,0.14478,35.819,-758.249155,-758.239047,-758.238103,-758.285128,9
147224,CNC(=S)N(C)C(C)=N,-4.8902,98.46,-0.19755,-0.02049,0.17706,0.168054,37.455,-759.4695380000001,-759.459048,-759.458104,-759.506053,9
147225,CNC(=S)N(C)CC#N,-2.0019,93.1,-0.21367,-0.01007,0.2036,0.144114,36.554,-758.262102,-758.251318,-758.250373,-758.299722,9
147226,CNC(=S)N(C)CCN,-0.3413,98.74,-0.19138,0.01386,0.20524,0.191397,40.774,-760.642632,-760.63084,-760.629895,-760.680755,9
147227,CNC(=S)N=C[CH]C#N,-5.8366,104.11,-0.22828,-0.05425,0.17403,0.121214,34.938,-757.078291,-757.067977,-757.067033,-757.115026,9
147228,CNC(=S)N=C[CH]CN,-0.5522,106.72,-0.20408,-0.01192,0.19216,0.167634,39.423,-759.447782,-759.436197,-759.435253,-759.486305,9
147229,[CH2]C(C#N)=NC(=S)NC,2.561,94.31,-0.22099,-0.05185,0.16914,0.120609,35.384,-757.063978,-757.053555,-757.052611,-757.101415,9
147230,[CH2]C(CN)=NC(=S)NC,-1.3364,99.41,-0.1983,-0.00881,0.18949,0.16794,39.276,-759.441629,-759.430447,-759.429503,-759.479364,9
147231,CNC(=S)NC(C)C#N,2.3324,93.32,-0.2169,-0.0099,0.207,0.143688,37.578,-758.274546,-758.263508,-758.262564,-758.312142,9
147232,CNC(=S)NC(C)CN,-1.5181,98.7,-0.19448,0.01178,0.20626,0.191004,41.592,-760.654061,-760.642188,-760.641244,-760.692251,9
147233,CNC(=S)NCC(C)N,0.3337,98.67,-0.19791,0.00803,0.20594,0.191,41.449,-760.655651,-760.643803,-760.642859,-760.694618,9
147234,CNC(=S)NCCC#N,2.8802,92.64,-0.20829,-0.0003,0.20799,0.143728,35.218,-758.272507,-758.261885,-758.26094,-758.310473,9
147235,CNC(=S)NCCCN,1.7344,99.1,-0.19501,0.01148,0.20649,0.191494,40.871,-760.652057,-760.640059,-760.639115,-760.691322,9
147236,C=CN(C=O)C(=S)NC,-1.2791,94.05,-0.22,-0.04126,0.17874,0.13213,34.971,-778.14808,-778.138073,-778.137128,-778.184034,9
147237,CNC(=S)N(C)C(C)=O,-3.2039,93.54,-0.20872,-0.03487,0.17385,0.155587,36.755,-779.372575,-779.362101,-779.361156,-779.409273,9
147238,CNC(=S)N(C)CC=O,-2.2354,93.31,-0.20667,-0.03152,0.17515,0.15432,37.554,-779.335547,-779.324375,-779.323431,-779.373924,9
147239,CNC(=S)N(C)CCO,0.5868,95.05,-0.19546,0.00988,0.20534,0.178716,39.969,-780.521399,-780.509779,-780.508835,-780.559417,9
147240,CNC(=S)N=C[CH]C=O,-5.1022,104.96,-0.22618,-0.05779,0.16839,0.132005,35.519,-778.154531,-778.144062,-778.143118,-778.191468,9
147241,CNC(=S)N=C[CH]CO,0.976,102.81,-0.2082,-0.01768,0.19052,0.154995,38.695,-779.327874,-779.316429,-779.315485,-779.366273,9
147242,[CH2]C(C=O)=NC(=S)NC,2.1958,94.26,-0.21385,-0.06865,0.1452,0.131068,36.09,-778.138089,-778.12745,-778.126506,-778.17585,9
147243,[CH2]C(CO)=NC(=S)NC,-0.3121,95.37,-0.20422,-0.01554,0.18868,0.155326,38.399,-779.321589,-779.310601,-779.309657,-779.35913,9
147244,CNC(=S)NC(C)C=O,2.0111,93.83,-0.21114,-0.03142,0.17972,0.153968,38.33,-779.348514,-779.337172,-779.336228,-779.387052,9
147245,CNC(=S)NC(C)CO,-0.2795,94.85,-0.19936,0.00646,0.20582,0.178261,40.819,-780.533706,-780.521971,-780.521026,-780.571877,9
147246,CNC(=S)NCC(C)=O,2.7559,92.1,-0.21083,-0.01578,0.19505,0.154072,38.572,-779.356509,-779.34512,-779.344176,-779.394971,9
147247,CNC(=S)NCC(C)O,-0.9177,94.1,-0.20072,0.00942,0.21014,0.178026,40.965,-780.537175,-780.525271,-780.524327,-780.576149,9
147248,CNC(=S)NCCC=O,-3.2105,92.81,-0.20857,-0.02459,0.18398,0.154888,37.594,-779.344945,-779.333755,-779.33281,-779.383452,9
147249,CNC(=S)NCCCO,0.3171,95.29,-0.19818,0.00799,0.20617,0.178776,40.141,-780.530937,-780.519076,-780.518132,-780.57013,9
147250,C=CN(N=C)C(=S)NC,2.4126,102.99,-0.20414,-0.0348,0.16934,0.143107,36.253,-758.217559,-758.207284,-758.20634,-758.253624,9
147251,CN=CN(C)C(=S)NC,-0.773,103.09,-0.20485,-0.01916,0.18569,0.167212,38.458,-759.460201,-759.449085,-759.448141,-759.497404,9
147252,CN=C(C)NC(=S)NC,-0.0336,102.41,-0.20574,-0.02178,0.18396,0.166631,39.166,-759.46429,-759.452837,-759.451893,-759.502502,9
147253,CNC(=S)N=C[CH]OC,-0.981,104.85,-0.19553,-0.00653,0.189,0.154378,38.514,-779.319331,-779.30782,-779.306876,-779.357857,9
147254,C=C(NC(=S)NC)OC,1.5498,95.62,-0.20138,-0.00656,0.19482,0.154687,38.369,-779.32457,-779.313334,-779.31239,-779.363052,9
147255,CNC(=S)NCCOC,0.5845,95.47,-0.19907,0.00871,0.20778,0.178437,39.679,-780.523276,-780.511488,-780.510544,-780.562165,9
147256,CNC(=S)N(C)N1CC1,-0.7707,96.5,-0.19366,-0.0024,0.19126,0.167229,37.312,-759.380778,-759.370297,-759.369352,-759.417034,9
147257,CC=NN(C)C(=S)NC,-0.7022,105.33,-0.19155,-0.01848,0.17307,0.166139,38.734,-759.423031,-759.411995,-759.411051,-759.459748,9
147258,CNC(=S)N(C)N(C)C,-0.1875,98.51,-0.19287,0.00929,0.20216,0.189034,41.491,-760.606866,-760.594835,-760.593891,-760.645075,9
147259,C=CN=CNC(=S)NC,-1.5719,113.73,-0.21519,-0.04094,0.17425,0.143842,36.563,-758.26482,-758.254183,-758.253239,-758.301827,9
147260,C=CC(=N)NC(=S)NC,1.816,98.81,-0.19683,-0.04507,0.15176,0.144016,36.711,-758.247807,-758.237271,-758.236327,-758.284864,9
147261,C#CC(=N)NC(=S)NC,-2.0,95.96,-0.19382,-0.04552,0.1483,0.119603,34.282,-757.015011,-757.005217,-757.004273,-757.050718,9
147262,C=CC(=O)NC(=S)NC,0.3179,95.3,-0.19741,-0.05709,0.14032,0.131426,33.957,-778.152789,-778.143018,-778.142074,-778.188533,9
147263,C#CC(=O)NC(=S)NC,0.2857,91.18,-0.20875,-0.05914,0.14961,0.107881,34.836,-776.914938,-776.904791,-776.903846,-776.951497,9
147264,CNC(=S)NN1CC1C,1.0095,97.45,-0.19605,0.00014,0.19619,0.166903,38.031,-759.395936,-759.385212,-759.384268,-759.432561,9
147265,CNC(=S)NN1CCC1,1.5488,97.45,-0.18695,0.01433,0.20128,0.167407,34.699,-759.400501,-759.390667,-759.389722,-759.436752,9
147266,CNC(=S)N(N)C1CC1,-1.826,95.2,-0.18948,0.01186,0.20134,0.168658,37.238,-759.40562,-759.395297,-759.394353,-759.441583,9
147267,CNC(=S)NNC1CC1,0.5317,96.14,-0.20727,0.00041,0.20768,0.168387,37.417,-759.405236,-759.394706,-759.393762,-759.44216,9
147268,CC=CN(N)C(=S)NC,-1.2395,105.02,-0.1996,-0.00656,0.19304,0.167873,38.698,-759.430529,-759.419595,-759.418651,-759.467161,9
147269,C=C(C)N(N)C(=S)NC,-1.5942,97.89,-0.19135,0.00445,0.1958,0.166759,39.386,-759.421234,-759.410043,-759.409099,-759.458363,9
147270,CNC(=S)N(N)C(C)C,0.0979,98.98,-0.19415,0.01169,0.20584,0.190261,41.613,-760.62767,-760.615921,-760.614976,-760.665954,9
147271,C=CCN(N)C(=S)NC,-2.4148,99.52,-0.19427,-0.00076,0.19351,0.167924,38.291,-759.41927,-759.408349,-759.407405,-759.456774,9
147272,C#CCN(N)C(=S)NC,2.1316,95.08,-0.19845,0.009,0.20745,0.143824,37.6,-758.18595,-758.175254,-758.17431,-758.223085,9
147273,CNC(=S)NN=C(C)C,-2.1186,105.85,-0.19159,-0.0168,0.17479,0.165136,40.027,-759.439403,-759.42774,-759.426796,-759.477579,9
147274,C=CC=NNC(=S)NC,-0.7366,116.74,-0.19779,-0.04877,0.14902,0.142443,35.179,-758.227223,-758.217114,-758.21617,-758.263468,9
147275,C#CC=NNC(=S)NC,-0.3217,110.31,-0.20249,-0.05345,0.14904,0.118272,34.498,-756.988336,-756.978406,-756.977461,-757.024223,9
147276,CNC(=S)NNC(C)C,-1.0548,98.81,-0.19033,0.00566,0.19599,0.189883,41.427,-760.622943,-760.611225,-760.610281,-760.661029,9
147277,C=CCNNC(=S)NC,-1.4654,98.84,-0.20923,-0.00165,0.20758,0.167412,38.623,-759.412094,-759.400888,-759.399944,-759.450188,9
147278,C#CCNNC(=S)NC,-2.1628,94.32,-0.21257,-0.00581,0.20676,0.143399,37.932,-758.180654,-758.169703,-758.168759,-758.21807,9
147279,CNC(=S)N(O)C1CC1,-0.4697,92.38,-0.19882,-0.00259,0.19623,0.155,36.941,-779.264207,-779.253859,-779.252915,-779.300407,9
147280,CNC(=S)NOC1CC1,0.2005,92.98,-0.20269,-0.00647,0.19622,0.154847,36.683,-779.252793,-779.242374,-779.24143,-779.289749,9
147281,CC=CN(O)C(=S)NC,-0.5501,102.8,-0.20526,-0.01213,0.19313,0.154035,38.698,-779.287014,-779.275898,-779.274954,-779.324082,9
147282,C=C(C)N(O)C(=S)NC,-0.1729,98.4,-0.20382,-0.02052,0.1833,0.154004,38.642,-779.276838,-779.265992,-779.265048,-779.313818,9
147283,CNC(=S)N(O)C(C)C,1.306,95.42,-0.19956,0.00316,0.20272,0.177452,40.686,-780.493552,-780.482172,-780.481228,-780.530529,9
147284,C=CCN(O)C(=S)NC,-0.8658,95.28,-0.20231,-0.00118,0.20113,0.154416,38.054,-779.275036,-779.264117,-779.263173,-779.312515,9
147285,C#CCN(O)C(=S)NC,0.4193,89.77,-0.20598,-0.00521,0.20077,0.130562,37.236,-778.040682,-778.030141,-778.029197,-778.077234,9
147286,C=CN(OC)C(=S)NC,-0.9766,100.07,-0.20489,-0.02671,0.17818,0.154075,37.992,-779.262706,-779.251858,-779.250914,-779.299203,9
147287,CNC(=S)NOC(C)C,0.4304,95.91,-0.20193,-0.0054,0.19653,0.17701,40.475,-780.484307,-780.47272,-780.471775,-780.522292,9
147288,C=CCONC(=S)NC,-1.1746,95.92,-0.20411,-0.00778,0.19633,0.154091,37.828,-779.262813,-779.251723,-779.250779,-779.300915,9
147289,C#CCONC(=S)NC,-1.6707,91.97,-0.20772,-0.0117,0.19602,0.12997,37.184,-778.028096,-778.017206,-778.016262,-778.065752,9
147290,CN(C=O)CS(N)(=O)=O,1.2836,73.3,-0.25607,0.0102,0.26627,0.129915,36.217,-852.376487,-852.366086,-852.365142,-852.413004,9
147291,CN(C)S(=O)(=O)C1CC1,0.1573,82.16,-0.25264,0.07064,0.32328,0.165359,37.345,-800.340774,-800.330459,-800.329515,-800.376511,9
147292,CNCS(=O)(=O)C1CC1,-1.2548,84.67,-0.22658,0.04751,0.27409,0.165805,37.177,-800.336065,-800.32572,-800.324776,-800.37233,9
147293,CN(C)S(=O)(=O)C1CN1,-1.8189,78.63,-0.25417,0.05258,0.30675,0.154274,36.341,-816.378395,-816.36825,-816.367306,-816.413915,9
147294,CNCS(=O)(=O)C1CN1,0.1477,81.19,-0.23393,0.0382,0.27213,0.154382,36.306,-816.374541,-816.36426,-816.363316,-816.410991,9
147295,CN(C)S(=O)(=O)C1CO1,0.1788,75.44,-0.25885,0.0437,0.30255,0.141301,35.709,-836.256794,-836.246667,-836.245722,-836.292445,9
147296,CNCS(=O)(=O)C1CO1,1.2262,76.35,-0.24011,0.03576,0.27587,0.141335,35.696,-836.250227,-836.240105,-836.239161,-836.28627,9
147297,C=C(C)S(=O)(=O)N(C)C,-0.1747,84.86,-0.25068,-0.01944,0.23124,0.163957,39.288,-800.353599,-800.342625,-800.341681,-800.389866,9
147298,C=CCS(=O)(=O)N(C)C,-1.0073,86.7,-0.25173,-0.00232,0.24941,0.164044,38.746,-800.349332,-800.338321,-800.337377,-800.386323,9
147299,C#CCS(=O)(=O)N(C)C,1.8786,83.19,-0.25735,0.0169,0.27425,0.139878,38.163,-799.114524,-799.103732,-799.102788,-799.150888,9
147300,CC=CS(=O)(=O)CNC,2.1193,90.34,-0.22576,-0.02873,0.19703,0.164081,39.07,-800.350019,-800.338835,-800.33789,-800.387362,9
147301,C=C(C)S(=O)(=O)CNC,-2.0773,86.53,-0.24407,-0.02353,0.22054,0.164232,38.897,-800.347839,-800.336963,-800.336019,-800.38429,9
147302,CNCS(=O)(=O)C(C)C,-0.7302,86.99,-0.22786,0.05366,0.28152,0.18705,41.604,-801.554403,-801.542669,-801.541724,-801.592036,9
147303,CC#CS(=O)(=O)CNC,-2.2939,86.22,-0.23225,-0.01393,0.21832,0.140546,36.08,-799.112689,-799.102281,-799.101337,-799.149384,9
147304,C=CCS(=O)(=O)CNC,2.0946,87.61,-0.24528,-0.00564,0.23964,0.16432,38.37,-800.343491,-800.332513,-800.331569,-800.381078,9
147305,C#CCS(=O)(=O)CNC,2.1325,82.75,-0.24768,0.01288,0.26056,0.140281,37.778,-799.111849,-799.101159,-799.100214,-799.148514,9
147306,CN(C)S(=O)(=O)C=CN,-3.7194,84.24,-0.22435,0.00176,0.22611,0.153587,38.94,-816.41094,-816.400165,-816.39922,-816.446877,9
147307,CN(C)S(=O)(=O)CC#N,-5.6635,77.89,-0.27975,-0.00476,0.27499,0.129581,36.126,-815.218102,-815.207645,-815.206701,-815.254414,9
147308,CN(C)S(=O)(=O)CCN,0.3372,82.7,-0.24599,0.06695,0.31294,0.176966,40.118,-817.604866,-817.593428,-817.592484,-817.642204,9
147309,CNCS(=O)(=O)C=CN,-3.4246,85.59,-0.21668,-0.00422,0.21246,0.15369,39.061,-816.404975,-816.394009,-816.393065,-816.442064,9
147310,CNCS(=O)(=O)CC#N,3.9923,77.69,-0.26128,-0.00892,0.25236,0.129862,35.805,-815.215816,-815.205439,-815.204495,-815.252526,9
147311,CC(=O)S(=O)(=O)N(C)C,0.8319,77.79,-0.25364,-0.05493,0.19871,0.13916,38.214,-836.300247,-836.288872,-836.287927,-836.338707,9
147312,CN(C)S(=O)(=O)CC=O,-3.5232,77.46,-0.26105,-0.04435,0.2167,0.139889,36.99,-836.293415,-836.282596,-836.281652,-836.330583,9
147313,CN(C)S(=O)(=O)CCO,2.9224,78.89,-0.26313,0.05983,0.32296,0.164757,38.73,-837.488651,-837.477785,-837.47684,-837.525178,9
147314,CNCS(=O)(=O)C(C)=O,3.9793,78.8,-0.25116,-0.05546,0.1957,0.139613,37.793,-836.29138,-836.280282,-836.279338,-836.328856,9
147315,CNCS(=O)(=O)C(C)O,2.3325,79.23,-0.24621,0.03656,0.28277,0.164784,39.034,-837.484074,-837.473343,-837.472399,-837.51991,9
147316,CNCS(=O)(=O)CC=O,4.5789,78.45,-0.25935,-0.04522,0.21413,0.140114,36.643,-836.286894,-836.276197,-836.275253,-836.324173,9
147317,CNCS(=O)(=O)CCO,0.4442,80.52,-0.22943,0.05036,0.27979,0.1643,39.526,-837.476109,-837.464706,-837.463762,-837.514276,9
147318,CNCS(=O)(=O)CNC,-2.2152,84.73,-0.21888,0.05513,0.27401,0.176762,39.952,-817.593535,-817.58212,-817.581176,-817.631284,9
147319,CN(C)S(=O)(=O)C=NO,-0.7947,77.19,-0.25943,-0.04466,0.21477,0.128484,36.92,-852.288681,-852.27803,-852.277085,-852.325274,9
147320,CN(C)S(=O)(=O)C(N)=O,-0.5066,73.21,-0.25405,-0.01522,0.23883,0.12979,37.211,-852.376919,-852.366305,-852.36536,-852.41319,9
147321,CNCS(=O)(=O)C=NO,1.3878,78.32,-0.24855,-0.04651,0.20204,0.128779,36.5,-852.280785,-852.270215,-852.269271,-852.317958,9
147322,CNCS(=O)(=O)C(N)=O,-0.2499,75.51,-0.23714,-0.02092,0.21622,0.129467,36.999,-852.364818,-852.354118,-852.353174,-852.402134,9
147323,CNCS(=O)(=O)COC,-0.9301,82.11,-0.23941,0.03676,0.27617,0.163613,38.762,-837.458719,-837.447277,-837.446333,-837.49735,9
147324,CN(C)S(=O)(=O)N1CC1,0.1219,78.68,-0.25782,0.06819,0.32601,0.153914,36.245,-816.382509,-816.372435,-816.371491,-816.417983,9
147325,CNCS(=O)(=O)N1CC1,0.4518,80.49,-0.22943,0.06483,0.29426,0.154142,36.252,-816.379355,-816.369183,-816.368239,-816.415576,9
147326,CN(C)S(=O)(=O)N(C)C,0.0015,81.2,-0.22869,0.0574,0.28609,0.176091,40.181,-817.60167,-817.590256,-817.589312,-817.638463,9
147327,C=CNS(=O)(=O)N(C)C,-0.8815,82.97,-0.22839,0.02525,0.25364,0.15291,38.333,-816.403226,-816.392424,-816.39148,-816.440106,9
147328,CNCS(=O)(=O)N(C)C,-1.3213,83.94,-0.22339,0.06466,0.28805,0.176454,40.102,-817.600489,-817.588967,-817.588022,-817.637969,9
147329,C=CNS(=O)(=O)CNC,-0.2491,85.44,-0.22543,0.02038,0.24581,0.152989,38.497,-816.402208,-816.391182,-816.390238,-816.440236,9
147330,CN(C)S(=O)(=O)N(C)O,-1.5035,75.79,-0.24898,0.05491,0.30389,0.151524,39.598,-853.484959,-853.473734,-853.47279,-853.521309,9
147331,CN(C)S(=O)(=O)NC=O,-3.4186,73.19,-0.26803,-0.00724,0.26079,0.129739,36.0,-852.367252,-852.356847,-852.355903,-852.403587,9
147332,CNCS(=O)(=O)N(C)O,2.7652,77.56,-0.23991,0.03753,0.27744,0.151352,39.357,-853.475769,-853.464475,-853.463531,-853.513007,9
147333,CNCS(=O)(=O)NC=O,4.4963,74.33,-0.26117,-0.009,0.25217,0.130082,35.615,-852.363878,-852.353526,-852.352582,-852.400639,9
147334,CNCS(=O)(=O)NOC,-1.0409,78.42,-0.23499,0.04318,0.27817,0.151847,38.586,-853.474506,-853.463194,-853.46225,-853.512805,9
147335,C=COS(=O)(=O)CNC,-2.4156,78.17,-0.24586,0.01792,0.26378,0.140231,34.791,-836.273344,-836.26345,-836.262506,-836.309472,9
147336,CN(C=N)CS(=O)(=O)O,-0.0991,74.9,-0.2351,0.01799,0.25309,0.129609,36.215,-852.359466,-852.349007,-852.348063,-852.396269,9
147337,C=NOS(=O)(=O)N(C)C,-0.5704,76.37,-0.27215,-0.02517,0.24698,0.128017,36.276,-852.295758,-852.285273,-852.284329,-852.332073,9
147338,C=NN(C)CS(=O)(=O)O,-5.4764,75.79,-0.24289,-0.02788,0.21501,0.12936,35.387,-852.324515,-852.314818,-852.313874,-852.359422,9
147339,[CH2][N]OS(=O)(=O)CNC,-1.8688,77.81,-0.24623,-0.02751,0.21872,0.127926,36.005,-852.286695,-852.276138,-852.275193,-852.323794,9
147340,C=NN1C(=S)NC2CC21,-6.1544,94.45,-0.20253,-0.03065,0.17188,0.122871,30.314,-757.013259,-757.005286,-757.004341,-757.046301,9
147341,CNN1C(=S)NC2CC21,-4.3826,91.11,-0.20438,0.00558,0.20996,0.14673,32.903,-758.214315,-758.205421,-758.204477,-758.248714,9
147342,CN(N1CC1)S(C)(=O)=O,-2.6081,79.79,-0.2323,0.0729,0.3052,0.152568,36.979,-816.351759,-816.341752,-816.340808,-816.386603,9
147343,C=NN1CC2CN2C1=S,1.6724,95.31,-0.20695,-0.05214,0.15481,0.122768,29.389,-756.995742,-756.987918,-756.986974,-757.02868,9
147344,CNN1CC2CN2C1=S,0.8626,92.14,-0.19603,-0.01959,0.17644,0.146391,31.958,-758.189274,-758.180519,-758.179575,-758.223897,9
147345,CN(C(N)=S)N1CCC1,-2.2866,95.82,-0.18561,0.00564,0.19125,0.168563,36.02,-759.397094,-759.387209,-759.386265,-759.432883,9
147346,CNn1cc(C)c(Cl)c1,3.5404,88.64,-0.20857,0.03272,0.24129,0.145275,34.293,-803.589517,-803.579971,-803.579027,-803.624699,9
147347,CNn1ccc(Cl)c1C,-3.3224,87.97,-0.2039,0.03241,0.23631,0.145291,34.18,-803.590686,-803.581154,-803.58021,-803.626069,9
147348,CNn1ccc(Cl)c1N,-2.2378,84.19,-0.20223,0.03651,0.23874,0.134654,33.737,-819.637886,-819.628529,-819.627585,-819.67264,9
147349,CNn1ccc(Cl)c1O,-1.9761,80.03,-0.19254,0.04174,0.23428,0.122116,32.988,-839.515251,-839.506162,-839.505218,-839.549568,9
147350,CNn1cc(C)c(=O)s1,3.8125,90.69,-0.2117,-0.02676,0.18494,0.131873,34.488,-778.115805,-778.106077,-778.105133,-778.151221,9
147351,CNn1cc(Cl)cc1C,-4.2794,88.67,-0.20372,0.03209,0.23581,0.145187,34.284,-803.589706,-803.580178,-803.579234,-803.624901,9
147352,CNn1cc(Cl)cc1N,3.7577,84.86,-0.20072,0.03607,0.23679,0.134464,33.88,-819.636243,-819.62686,-819.625916,-819.671125,9
147353,CNn1cc(Cl)cc1O,-3.4253,80.48,-0.19355,0.04336,0.23691,0.121875,33.226,-839.513883,-839.504722,-839.503777,-839.548329,9
147354,CNn1cc(Cl)c(Cl)c1,-4.7068,89.1,-0.22276,0.0158,0.23856,0.108428,31.958,-1223.897752,-1223.888783,-1223.887839,-1223.932858,9
147355,CNn1cc(Cl)c(C)n1,-2.0776,85.0,-0.23165,0.01134,0.24299,0.133743,32.98,-819.633401,-819.624075,-819.623131,-819.668583,9
147356,C=NN1C=CCNC1=S,-3.9181,99.34,-0.19787,-0.02733,0.17054,0.122664,28.928,-757.027169,-757.019419,-757.018475,-757.06048,9
147357,C=NN1C(=C)CNC1=S,3.0986,97.35,-0.21479,-0.03492,0.17987,0.121758,31.842,-757.036508,-757.027625,-757.02668,-757.071607,9
147358,C=NN1CC=CNC1=S,4.8814,98.36,-0.20142,-0.04253,0.15889,0.123477,30.541,-757.033491,-757.025311,-757.024366,-757.066984,9
147359,C=NN1CC(=C)NC1=S,-4.3161,103.27,-0.21153,-0.04334,0.16819,0.122112,31.605,-757.041073,-757.032552,-757.031608,-757.074853,9
147360,C=NN1CCCNC1=S,5.7805,98.57,-0.18999,-0.02399,0.166,0.147408,32.032,-758.233931,-758.225359,-758.224415,-758.267861,9
147361,CNN1C=CCNC1=S,3.3028,94.93,-0.20735,-0.02401,0.18334,0.147592,32.844,-758.237241,-758.228304,-758.22736,-758.271606,9
147362,C=C1CNC(=S)N1NC,-3.3006,97.19,-0.21128,-0.01891,0.19237,0.146132,34.086,-758.240984,-758.231574,-758.23063,-758.275928,9
147363,CNN1C(=S)NCC1C,6.0248,95.07,-0.19048,0.00721,0.19769,0.169753,35.608,-759.434313,-759.424564,-759.42362,-759.469567,9
147364,CNN1CC=CNC1=S,3.3781,94.42,-0.21039,-0.0243,0.18609,0.14743,33.016,-758.238181,-758.229117,-758.228172,-758.272926,9
147365,C=C1CN(NC)C(=S)N1,2.3542,98.89,-0.21698,-0.02119,0.19579,0.146224,33.974,-758.241201,-758.231895,-758.230951,-758.276018,9
147366,CNN1CC(C)NC1=S,-3.9632,94.97,-0.20723,0.00145,0.20868,0.170076,35.469,-759.443601,-759.433889,-759.432945,-759.47878,9
147367,CNN1CCCNC1=S,4.3663,95.4,-0.20088,0.00573,0.20661,0.171521,34.348,-759.440575,-759.431259,-759.430314,-759.475332,9
147368,C=NN1C=CCS1(=O)=O,1.8298,79.54,-0.22402,-0.02015,0.20387,0.107302,31.43,-813.985224,-813.976623,-813.975679,-814.019333,9
147369,C=NN1CC=CS1(=O)=O,2.5172,77.39,-0.24265,-0.03802,0.20463,0.107658,31.075,-813.977615,-813.969132,-813.968188,-814.011361,9
147370,C=NN1CCCS1(=O)=O,2.6438,79.18,-0.23796,-0.0086,0.22936,0.13184,32.51,-815.18979,-815.180996,-815.180052,-815.223975,9
147371,CNN1C=CCS1(=O)=O,1.0088,78.02,-0.23326,0.00262,0.23588,0.13175,33.296,-815.185086,-815.176088,-815.175144,-815.219291,9
147372,CNN1C(C)CS1(=O)=O,3.1902,80.24,-0.2456,0.04707,0.29267,0.154208,36.023,-816.381431,-816.37159,-816.370646,-816.416413,9
147373,CNN1CC=CS1(=O)=O,1.4402,77.44,-0.24765,-0.03318,0.21447,0.131913,33.037,-815.177464,-815.168495,-815.167551,-815.21177,9
147374,CNN1CC(C)S1(=O)=O,-0.769,80.32,-0.24368,0.04539,0.28907,0.15434,35.982,-816.379231,-816.36926,-816.368316,-816.414474,9
147375,CNN1CCCS1(=O)=O,-1.9605,79.17,-0.2429,0.04761,0.29051,0.155964,34.51,-816.390076,-816.380739,-816.379795,-816.425095,9
147376,CNN1C=C(C)[SH]=C1[NH],0.8456,93.34,-0.18868,0.01012,0.1988,0.144566,35.227,-758.233562,-758.223901,-758.222957,-758.268422,9
147377,CNN1C(C)=C[SH]=C1[NH],0.7125,91.64,-0.18837,0.01487,0.20324,0.144568,35.214,-758.235625,-758.226073,-758.225129,-758.270182,9
147378,CNn1cc(C)sc1=O,0.5959,87.81,-0.20932,0.00598,0.2153,0.132632,34.011,-778.140348,-778.130897,-778.129953,-778.175072,9
147379,CNN1[C](C)C=[SH]C1=O,-3.0477,86.49,-0.20577,0.01015,0.21592,0.132227,34.246,-778.132991,-778.123594,-778.12265,-778.167562,9
147380,CNN1CCN(C)C1=S,1.2298,96.5,-0.20819,0.00094,0.20913,0.169898,35.054,-759.4374,-759.427514,-759.426569,-759.472846,9
147381,CNn1cc(N)c(Cl)c1,-2.9158,85.53,-0.18697,0.03531,0.22228,0.134323,34.28,-819.633321,-819.623889,-819.622945,-819.668179,9
147382,CNn1cc(O)c(Cl)c1,-2.7914,81.22,-0.20167,0.03012,0.23179,0.121987,33.054,-839.511542,-839.50246,-839.501515,-839.546036,9
147383,C=NN1CCOS1(=O)=O,-1.1761,70.91,-0.25367,-0.02035,0.23332,0.108082,30.688,-851.115727,-851.107231,-851.106287,-851.149966,9
147384,CNN1CC(O)S1(=O)=O,2.3691,73.52,-0.25504,0.03369,0.28873,0.130785,34.463,-852.298609,-852.2891,-852.288155,-852.333414,9
147385,CNN1CCOS1(=O)=O,3.1198,71.36,-0.25935,0.04344,0.30279,0.132172,32.705,-852.312751,-852.303696,-852.302752,-852.34734,9
147386,C[N]C1=[SH]C=CN1NC,0.8551,92.79,-0.18884,0.01473,0.20357,0.144151,34.84,-758.222442,-758.212673,-758.211729,-758.25784,9
147387,C=NN1CCS(=O)(=O)C1,-2.8395,80.24,-0.23106,-0.00311,0.22795,0.131687,32.385,-815.182649,-815.173994,-815.17305,-815.216533,9
147388,CNn1ncc(Cl)c1C,2.3756,84.19,-0.22927,0.01234,0.24161,0.134211,32.663,-819.639765,-819.630433,-819.629489,-819.675105,9
147389,C[N]C1=C[CH]SN1NC,-0.1623,95.19,-0.19223,-0.0291,0.16313,0.143762,34.723,-758.199727,-758.18994,-758.188996,-758.235321,9
147390,CNN1[SH]=CC(C)=C1[NH],-2.0404,92.9,-0.19416,-0.02103,0.17313,0.144158,35.13,-758.214319,-758.204666,-758.203722,-758.249114,9
147391,CNN1S[C](C)C=C1[NH],2.6128,93.93,-0.195,-0.02253,0.17247,0.144075,35.211,-758.21496,-758.205226,-758.204281,-758.24996,9
147392,CNN1[SH]=C[C](C)C1=O,-0.7052,87.54,-0.21459,-0.02633,0.18826,0.13191,34.151,-778.121039,-778.111362,-778.110417,-778.156312,9
147393,CNN1[SH]=C(C)[CH]C1=O,-1.9425,89.59,-0.21425,-0.02627,0.18798,0.131455,34.489,-778.115947,-778.106159,-778.105214,-778.151773,9
147394,CNn1sc(=O)cc1C,5.152,90.77,-0.21565,-0.02574,0.18991,0.131782,34.518,-778.119143,-778.109489,-778.108545,-778.154332,9
147395,CN(NC1CC1)C(N)=S,0.8764,95.36,-0.20414,0.00072,0.20486,0.168578,37.227,-759.406149,-759.39593,-759.394985,-759.442403,9
147396,CNN(C(N)=S)C1CC1,4.3653,93.86,-0.19038,0.01271,0.20309,0.168475,37.37,-759.405831,-759.395627,-759.394683,-759.441709,9
147397,CN[N]C1=[SH]NC(C)=C1,2.4266,99.48,-0.18608,-0.01085,0.17523,0.143832,35.386,-758.220171,-758.210386,-758.209442,-758.255662,9
147398,CNNc1cc(C)sn1,-1.6798,91.54,-0.20576,-0.01438,0.19138,0.144973,34.588,-758.238011,-758.228342,-758.227398,-758.273562,9
147399,CN[N]C1=[SH]N(C)C=C1,2.5444,102.35,-0.1675,-0.01553,0.15197,0.143681,35.11,-758.199651,-758.18978,-758.188836,-758.235174,9
147400,C=NNC1CCS1(=O)=O,0.4424,83.01,-0.23325,-0.00957,0.22368,0.130761,33.55,-815.180517,-815.171328,-815.170384,-815.215339,9
147401,CN[N]C1=CC=[SH]N1C,-1.2925,97.21,-0.17721,-0.02232,0.15489,0.143865,34.64,-758.201165,-758.191236,-758.190292,-758.237739,9
147402,C=NNC1COS1(=O)=O,-4.2989,73.18,-0.25228,-0.01981,0.23247,0.107307,31.427,-851.10291,-851.093956,-851.093012,-851.138438,9
147403,C=NNC1CS(=O)(=O)C1,-5.0597,81.51,-0.24555,-0.01392,0.23163,0.130637,33.329,-815.172785,-815.163698,-815.162754,-815.207896,9
147404,CN[N]C1=[SH]C(C)=CN1,-1.1178,96.51,-0.18244,0.01666,0.1991,0.144303,35.133,-758.230332,-758.220533,-758.219589,-758.266148,9
147405,CN[N]C1=[SH]C=C(C)N1,-2.435,96.29,-0.1802,0.02253,0.20273,0.144073,35.548,-758.234752,-758.224877,-758.223932,-758.270488,9
147406,CNNc1nscc1C,-1.1388,90.67,-0.20707,-0.01333,0.19374,0.145119,34.445,-758.237119,-758.227651,-758.226707,-758.27202,9
147407,CN[N]C1=[SH]C(C)=CO1,2.0605,93.43,-0.18032,0.00924,0.18956,0.131752,34.238,-778.100629,-778.091058,-778.090114,-778.135602,9
147408,CN[N]C1=[SH]C=C(C)O1,-1.8163,91.82,-0.19891,0.01433,0.21324,0.131693,33.948,-778.104841,-778.095329,-778.094385,-778.140466,9
147409,CN[N]C1=[SH]C=CN1C,1.9102,95.03,-0.17707,0.01828,0.19535,0.144174,34.771,-758.224079,-758.214185,-758.213241,-758.260879,9
147410,CN[N]C1=[SH]NC=C1C,1.8097,98.27,-0.17944,-0.01003,0.16941,0.143832,35.371,-758.217586,-758.207732,-758.206787,-758.253699,9
147411,[CH2][N][N][CH]c1cccs1,-1.4857,108.1,-0.227,-0.06559,0.16141,0.109332,30.051,-739.791029,-739.782766,-739.781822,-739.825059,9
147412,C=NNCc1cccs1,-0.4573,96.01,-0.22102,-0.01286,0.20816,0.132968,32.156,-740.975216,-740.966375,-740.965431,-741.010478,9
147413,CNN=Cc1cccs1,-0.964,108.29,-0.19189,-0.03509,0.1568,0.132915,32.749,-740.988067,-740.979065,-740.978121,-741.022833,9
147414,[CH2][N][N][CH]c1ccns1,1.0306,100.77,-0.24911,-0.08348,0.16563,0.097648,28.917,-755.839382,-755.831245,-755.8303,-755.873488,9
147415,C=NNCc1ccns1,2.099,91.03,-0.23256,-0.03327,0.19929,0.121431,30.909,-757.026697,-757.018047,-757.017103,-757.061814,9
147416,CNN=Cc1ccns1,4.1346,103.25,-0.21061,-0.05183,0.15878,0.121386,31.557,-757.039862,-757.031029,-757.030084,-757.074541,9
147417,[CH2][N][N][CH]c1ccsc1,0.6265,106.5,-0.23352,-0.05629,0.17723,0.109317,30.114,-739.789494,-739.781219,-739.780275,-739.823611,9
147418,C=NNCc1ccsc1,0.1279,95.52,-0.22103,-0.01063,0.2104,0.13293,32.163,-740.975866,-740.967089,-740.966145,-741.010832,9
147419,CNN=Cc1ccsc1,-1.2842,105.0,-0.19477,-0.02885,0.16592,0.132872,32.721,-740.987524,-740.978559,-740.977615,-741.022285,9
147420,[CH2][N][N][CH]c1ccsn1,0.2111,100.83,-0.24291,-0.07045,0.17246,0.097562,28.974,-755.840076,-755.831973,-755.831029,-755.874175,9
147421,C=NNCc1ccsn1,0.7582,91.38,-0.22118,-0.03637,0.18481,0.120988,31.15,-757.026356,-757.017633,-757.016689,-757.061987,9
147422,CNN=Cc1ccsn1,-0.9226,102.61,-0.20431,-0.04243,0.16188,0.121031,31.651,-757.036655,-757.027845,-757.026901,-757.071348,9
147423,[CH2][N][N][CH]c1cncs1,0.5348,101.76,-0.24331,-0.07621,0.1671,0.097826,28.899,-755.844405,-755.836297,-755.835353,-755.878409,9
147424,C=NNCc1cncs1,0.3951,90.95,-0.22636,-0.03299,0.19337,0.121369,31.078,-757.028974,-757.020212,-757.019268,-757.064683,9
147425,CNN=Cc1cncs1,2.2096,103.11,-0.2026,-0.0455,0.1571,0.12135,31.658,-757.04198,-757.033104,-757.03216,-757.07681,9
147426,[CH2][N][N][CH]c1cnsc1,-0.8121,101.04,-0.24303,-0.06703,0.176,0.097632,28.943,-755.838807,-755.830682,-755.829738,-755.872894,9
147427,C=NNCc1cnsc1,1.2367,91.57,-0.22755,-0.03239,0.19516,0.121359,30.945,-757.02681,-757.018191,-757.017247,-757.061842,9
147428,CNN=Cc1cnsc1,-3.506,100.53,-0.20569,-0.04275,0.16294,0.121296,31.503,-757.038854,-757.030074,-757.02913,-757.073503,9
147429,[CH2][N][N][CH]c1cscn1,1.5283,102.36,-0.23382,-0.06121,0.17261,0.097477,29.078,-755.8401,-755.831943,-755.830999,-755.874278,9
147430,C=NNCc1cscn1,-1.6212,91.56,-0.21583,-0.03146,0.18437,0.121416,31.039,-757.033197,-757.024568,-757.023624,-757.068166,9
147431,CNN=Cc1cscn1,-1.1764,100.98,-0.20037,-0.03721,0.16316,0.121329,31.609,-757.04494,-757.036158,-757.035214,-757.079547,9
147432,[CH2][N][N][CH]c1nccs1,-0.7826,102.48,-0.24059,-0.07976,0.16083,0.097649,29.005,-755.845426,-755.837299,-755.836354,-755.879492,9
147433,C=NNCc1nccs1,-1.2504,91.47,-0.22388,-0.03221,0.19167,0.121194,31.194,-757.030678,-757.021908,-757.020964,-757.066469,9
147434,CNN=Cc1nccs1,-1.0315,106.18,-0.20244,-0.04637,0.15607,0.121133,31.807,-757.0421,-757.033214,-757.032269,-757.076819,9
147435,CC(C)=NN(C)C(N)=S,-0.2272,97.89,-0.19642,-0.00879,0.18763,0.165957,39.525,-759.437081,-759.42606,-759.425115,-759.473472,9
147436,C=CC=NN(C)C(N)=S,1.1601,113.02,-0.1982,-0.04885,0.14935,0.143908,36.276,-758.222635,-758.212634,-758.21169,-758.258294,9
147437,C#CC=NN(C)C(N)=S,-4.061,111.14,-0.21242,-0.06161,0.15081,0.119764,35.883,-757.003293,-756.993402,-756.992458,-757.038551,9
147438,C=CCNN(C)C(N)=S,0.4425,98.72,-0.19034,0.00282,0.19316,0.167377,38.507,-759.404637,-759.393783,-759.392839,-759.441979,9
147439,C#CCNN(C)C(N)=S,5.3733,95.42,-0.19793,0.00822,0.20615,0.14331,37.855,-758.184597,-758.173787,-758.172843,-758.222274,9
147440,CC=CN(NC)C(N)=S,-0.5499,104.05,-0.20368,-0.01771,0.18597,0.167402,39.022,-759.42107,-759.410241,-759.409297,-759.457441,9
147441,C=C(C)N(NC)C(N)=S,-4.0288,97.34,-0.19826,-0.0058,0.19246,0.166845,39.262,-759.41444,-759.403638,-759.402694,-759.450676,9
147442,CNN(C(N)=S)C(C)C,3.092,98.34,-0.19851,-0.00099,0.19752,0.190756,41.146,-760.626756,-760.61556,-760.614616,-760.663245,9
147443,C=CCN(NC)C(N)=S,1.9394,98.44,-0.20005,-0.00299,0.19706,0.167622,38.626,-759.410148,-759.399368,-759.398424,-759.447327,9
147444,C#CCN(NC)C(N)=S,-0.5224,93.4,-0.20362,-0.00512,0.1985,0.143333,38.135,-758.176052,-758.165406,-758.164462,-758.212763,9
147445,C=CN(NC)C(=S)NC,2.459,101.64,-0.20158,-0.01091,0.19067,0.167786,38.164,-759.419216,-759.408518,-759.407574,-759.455447,9
147446,CNN=C(C)S(C)(=O)=O,-5.1631,86.68,-0.23439,-0.01995,0.21444,0.151222,39.255,-816.392267,-816.380937,-816.379993,-816.430093,9
147447,CNN=CCS(C)(=O)=O,-2.5697,88.98,-0.22383,-0.01328,0.21055,0.151429,38.458,-816.387814,-816.376798,-816.375853,-816.425516,9
147448,C=CN(NC)S(C)(=O)=O,-0.1182,82.19,-0.22308,0.01688,0.23996,0.152246,38.565,-816.371058,-816.360273,-816.359329,-816.407577,9
147449,C=NN(C)C(=S)N1CC1,-0.4317,100.54,-0.20026,-0.04214,0.15812,0.143896,34.06,-758.180607,-758.171175,-758.170231,-758.215599,9
147450,CNN(C)C(=S)N1CC1,0.3998,96.52,-0.20685,-0.0151,0.19175,0.167929,36.421,-759.385784,-759.375483,-759.374539,-759.421866,9
147451,[CH2]C=NC(=S)N(C)N=C,0.6705,108.62,-0.20406,-0.04206,0.162,0.143288,36.024,-758.208358,-758.198287,-758.197343,-758.24419,9
147452,CNN(C)C(=S)N(C)C,1.3407,99.64,-0.20193,-0.01072,0.19121,0.19025,40.3,-760.605709,-760.594123,-760.593179,-760.643126,9
147453,[CH2]C=NC(=S)N(C)NC,-0.2359,103.92,-0.20924,-0.0186,0.19064,0.167213,38.513,-759.414867,-759.403896,-759.402952,-759.451836,9
147454,CNN=C(C)S(=O)(=O)O,6.9189,78.5,-0.25103,-0.03772,0.21331,0.128232,37.023,-852.333487,-852.322776,-852.321832,-852.370987,9
147455,CNN=CCS(=O)(=O)O,-3.7117,80.16,-0.22862,-0.01526,0.21336,0.128463,36.731,-852.33106,-852.320472,-852.319527,-852.368159,9
147456,CN(NC(N)=S)C1CC1,5.68,95.64,-0.19745,0.01366,0.21111,0.167812,37.8,-759.413089,-759.402752,-759.401808,-759.44965,9
147457,CN(NC=O)S(C)(=O)=O,-2.05,74.31,-0.26805,0.00968,0.27773,0.128394,36.735,-852.341988,-852.331481,-852.330537,-852.378361,9
147458,CNN=COS(C)(=O)=O,4.2536,79.05,-0.23296,-0.01297,0.21999,0.128128,36.479,-852.323608,-852.313042,-852.312098,-852.361037,9
147459,CNN(C=O)S(C)(=O)=O,-2.137,73.82,-0.25253,-0.00532,0.24721,0.128699,36.552,-852.332701,-852.322164,-852.32122,-852.369421,9
147460,CNNC(=O)S(C)(=O)=O,2.8644,76.15,-0.2557,-0.01634,0.23936,0.12902,36.844,-852.338888,-852.328169,-852.327225,-852.375918,9
147461,CNNC(=S)N1CC1C,-0.6556,98.14,-0.19538,-0.01284,0.18254,0.167092,37.278,-759.390639,-759.380021,-759.379077,-759.427956,9
147462,C=NNC(=S)N1CCC1,2.438,101.99,-0.19407,-0.02664,0.16743,0.144484,31.519,-758.205238,-758.19643,-758.195486,-758.239879,9
147463,CN(N)C(=S)N1CCC1,2.5358,96.23,-0.20151,-0.00399,0.19752,0.169406,35.781,-759.402472,-759.392336,-759.391392,-759.438267,9
147464,CNNC(=S)N1CCC1,2.8877,97.16,-0.20426,0.0025,0.20676,0.169331,35.524,-759.406982,-759.396865,-759.395921,-759.443317,9
147465,C=NNC(=S)NC1CC1,0.619,100.4,-0.19753,-0.03021,0.16732,0.143745,35.143,-758.200749,-758.190909,-758.189965,-758.23678,9
147466,CN(N)C(=S)NC1CC1,-0.7135,95.2,-0.19816,0.00512,0.20328,0.168286,37.637,-759.403143,-759.392507,-759.391563,-759.439871,9
147467,CNNC(=S)NC1CC1,-0.1148,95.91,-0.18782,0.00571,0.19353,0.167675,37.564,-759.39386,-759.383261,-759.382316,-759.431192,9
147468,C#CCNC(=S)NN=C,1.383,99.86,-0.20377,-0.03173,0.17204,0.118178,34.08,-756.979303,-756.969495,-756.968551,-757.015632,9
147469,C=CN(C)C(=S)N(C)N,1.5962,103.8,-0.20193,-0.02948,0.17245,0.167945,38.298,-759.403389,-759.392938,-759.391993,-759.438843,9
147470,[CH2]C(C)=NC(=S)N(C)N,2.4063,103.89,-0.19649,-0.00918,0.18731,0.167358,38.697,-759.422457,-759.411517,-759.410573,-759.460436,9
147471,C=CCNC(=S)N(C)N,-0.6957,101.81,-0.19484,0.00552,0.20036,0.167538,38.283,-759.417376,-759.406272,-759.405328,-759.456567,9
147472,C#CCNC(=S)N(C)N,-0.5365,95.11,-0.19783,0.01331,0.21114,0.143206,35.967,-758.183752,-758.173525,-758.172581,-758.22053,9
147473,C=CN(C)C(=S)NNC,0.7313,103.1,-0.21293,-0.02412,0.18881,0.167942,38.084,-759.410775,-759.400128,-759.399184,-759.447116,9
147474,C[CH]C=NC(=S)NNC,1.008,107.14,-0.21271,-0.0191,0.19361,0.167344,38.869,-759.425463,-759.414366,-759.413422,-759.462717,9
147475,[CH2]C(C)=NC(=S)NNC,0.5106,102.33,-0.21147,-0.0259,0.18557,0.167261,38.874,-759.419181,-759.408289,-759.407345,-759.456451,9
147476,CNNC(=S)NC(C)C,0.2582,99.57,-0.19021,0.00506,0.19527,0.190065,41.096,-760.622859,-760.611299,-760.610355,-760.660845,9
147477,C=CCNC(=S)NNC,1.8429,100.78,-0.2086,-0.0055,0.2031,0.167591,38.382,-759.413464,-759.402436,-759.401492,-759.451611,9
147478,C#CCNC(=S)NNC,1.6392,95.21,-0.21343,-0.00569,0.20774,0.143354,37.929,-758.180453,-758.169546,-758.168602,-758.217898,9
147480,C#CS(=O)(=O)CNN=C,-3.1435,79.93,-0.24123,-0.03085,0.21038,0.105072,34.884,-813.922826,-813.912919,-813.911975,-813.958743,9
147481,C=CS(=O)(=O)N(C)N=C,-0.1066,81.89,-0.24458,-0.03916,0.20542,0.12823,36.208,-815.162803,-815.152525,-815.15158,-815.19882,9
147482,C#CS(=O)(=O)N(C)N=C,-0.7668,78.1,-0.25959,-0.03954,0.22005,0.10483,35.164,-813.918478,-813.908482,-813.907538,-813.95388,9
147483,C=CS(=O)(=O)C=NNC,3.5615,90.78,-0.24356,-0.04873,0.19483,0.128437,36.418,-815.165772,-815.155314,-815.154369,-815.202466,9
147484,C#CS(=O)(=O)C=NNC,-4.5827,87.14,-0.24902,-0.0518,0.19722,0.104777,35.547,-813.920597,-813.91032,-813.909376,-813.957012,9
147485,C=CS(=O)(=O)N(C)NC,0.2538,82.71,-0.24609,-0.03701,0.20908,0.152293,38.512,-816.361526,-816.350663,-816.349719,-816.398041,9
147486,C#CS(=O)(=O)N(C)NC,1.4623,79.95,-0.24949,-0.02005,0.22944,0.12854,37.434,-815.111641,-815.101074,-815.10013,-815.147781,9
147487,C=NN=CS(=O)(=O)C#N,-5.183,78.93,-0.30296,-0.09947,0.20349,0.069956,31.43,-828.807741,-828.798375,-828.797431,-828.843361,9
147488,C=NNCS(=O)(=O)C#N,3.2993,75.39,-0.25841,-0.04897,0.20944,0.094146,33.385,-830.019477,-830.009754,-830.00881,-830.055368,9
147489,C=NN(C)S(=O)(=O)C#N,2.7956,73.16,-0.28361,-0.05776,0.22585,0.094005,33.584,-830.015074,-830.005267,-830.004323,-830.050524,9
147490,CNN=CS(=O)(=O)C#N,7.3721,82.11,-0.2681,-0.0718,0.1963,0.093987,33.948,-830.019923,-830.009828,-830.008884,-830.056441,9
147491,CNN(C)S(=O)(=O)C#N,5.4192,74.26,-0.27727,-0.03154,0.24573,0.117905,35.795,-831.214446,-831.204044,-831.203099,-831.250451,9
147492,C=NN=CS(=O)(=O)C=O,-2.0639,78.0,-0.27355,-0.07893,0.19462,0.079798,32.611,-849.895412,-849.885498,-849.884554,-849.93198,9
147493,C=NNCS(=O)(=O)C=O,-0.2203,77.93,-0.23938,-0.07996,0.15942,0.104167,34.461,-851.104847,-851.094639,-851.093695,-851.141867,9
147494,C=NN(C)S(=O)(=O)C=O,2.2627,74.56,-0.25466,-0.08612,0.16854,0.103581,34.847,-851.098768,-851.088366,-851.087422,-851.13578,9
147495,C=NN(C)S(=O)(=O)CO,-0.1396,75.33,-0.25103,-0.02123,0.2298,0.128701,36.554,-852.302593,-852.292269,-852.291324,-852.338121,9
147496,CNN=CS(=O)(=O)C=O,6.0945,82.92,-0.2519,-0.07794,0.17396,0.103711,35.114,-851.101926,-851.091291,-851.090347,-851.139666,9
147497,CNN=CS(=O)(=O)CO,4.6449,81.46,-0.24589,-0.03966,0.20623,0.128502,36.907,-852.305432,-852.29473,-852.293786,-852.342789,9
147498,CNN(C)S(=O)(=O)C=O,-3.2632,76.11,-0.25698,-0.07444,0.18254,0.1278,36.999,-852.301025,-852.290045,-852.289101,-852.338321,9
147499,CNN(C)S(=O)(=O)CO,0.3244,76.07,-0.24929,0.05197,0.30126,0.152506,38.885,-853.500447,-853.489445,-853.488501,-853.536991,9
147500,CNN=CS(=O)(=O)OC,-3.2343,82.29,-0.24481,-0.03428,0.21053,0.12827,36.632,-852.31176,-852.300848,-852.299904,-852.349504,9
147501,CNN(C)S(=O)(=O)OC,-0.4877,75.46,-0.25211,0.06202,0.31413,0.152326,38.462,-853.506816,-853.495518,-853.494574,-853.544828,9
147502,CN(C=O)NS(C)(=O)=O,-0.7656,73.88,-0.26484,0.00561,0.27045,0.128959,36.235,-852.347288,-852.336978,-852.336033,-852.383434,9
147503,C=NNS(=O)(=O)C1CC1,-0.7774,80.29,-0.26469,-0.02234,0.24235,0.129815,34.433,-815.162173,-815.152721,-815.151777,-815.197172,9
147504,CN(N)S(=O)(=O)C1CC1,1.2523,79.23,-0.25591,0.05468,0.31059,0.154179,36.97,-816.362298,-816.352188,-816.351244,-816.398082,9
147505,CNNS(=O)(=O)C1CC1,0.3005,79.24,-0.2565,0.05479,0.31129,0.154464,36.329,-816.35867,-816.348794,-816.34785,-816.39397,9
147506,C=NNS(=O)(=O)C1CO1,-1.9158,73.44,-0.26997,-0.0263,0.24367,0.105446,33.016,-851.077435,-851.068035,-851.067091,-851.112748,9
147507,CN(N)S(=O)(=O)C1CO1,-0.9355,72.26,-0.25493,0.0331,0.28803,0.129929,35.553,-852.274603,-852.264608,-852.263664,-852.310025,9
147508,CNNS(=O)(=O)C1CO1,-0.2768,73.0,-0.25021,0.02855,0.27876,0.130004,34.744,-852.271318,-852.261448,-852.260504,-852.307454,9
147509,C#CCS(=O)(=O)NN=C,0.7781,79.63,-0.26597,-0.02328,0.24269,0.104254,35.323,-813.940694,-813.930691,-813.929747,-813.976632,9
147510,C=C(C)S(=O)(=O)N(C)N,-1.2806,81.81,-0.25863,-0.01602,0.24261,0.152436,39.056,-816.370847,-816.360017,-816.359073,-816.407236,9
147511,C=CCS(=O)(=O)N(C)N,-0.7012,82.9,-0.25903,0.0004,0.25943,0.152909,38.325,-816.371516,-816.360845,-816.359901,-816.407871,9
147512,C#CCS(=O)(=O)N(C)N,-0.4856,78.91,-0.26084,0.01843,0.27927,0.128532,37.864,-815.134177,-815.123644,-815.122699,-815.170175,9
147513,CC=CS(=O)(=O)NNC,-1.4274,85.22,-0.2432,-0.02742,0.21578,0.15261,38.218,-816.370124,-816.359252,-816.358308,-816.407227,9
147514,C=C(C)S(=O)(=O)NNC,-1.2594,82.56,-0.2564,-0.01688,0.23952,0.152829,38.354,-816.374742,-816.364126,-816.363182,-816.410802,9
147515,CNNS(=O)(=O)C(C)C,-0.6068,82.56,-0.25302,0.0564,0.30942,0.176233,40.377,-817.588171,-817.577022,-817.576078,-817.624635,9
147516,CC#CS(=O)(=O)NNC,-1.7628,83.91,-0.24872,-0.01469,0.23403,0.129144,37.073,-815.131463,-815.120478,-815.119534,-815.170085,9
147517,C=CCS(=O)(=O)NNC,-0.1808,82.84,-0.25112,-0.00791,0.24321,0.153021,37.856,-816.372588,-816.361883,-816.360939,-816.409648,9
147518,C#CCS(=O)(=O)NNC,0.8913,78.79,-0.2487,0.00849,0.25719,0.128906,37.095,-815.131645,-815.12121,-815.120265,-815.167949,9
147519,C=NNS(=O)(=O)CC#N,-2.4193,73.67,-0.28482,-0.03969,0.24513,0.094088,33.192,-830.04489,-830.035334,-830.03439,-830.0804,9
147520,CNNS(=O)(=O)CC#N,-5.9472,74.44,-0.27783,-0.00561,0.27222,0.118671,35.029,-831.240095,-831.230124,-831.229179,-831.276027,9
147521,C=NNS(=O)(=O)CC=O,3.6137,74.63,-0.27167,-0.04774,0.22393,0.104412,33.977,-851.117825,-851.107966,-851.107022,-851.153976,9
147522,CN(N)S(=O)(=O)CCO,1.0979,76.36,-0.24928,0.04306,0.29234,0.152824,39.132,-853.501595,-853.490478,-853.489534,-853.538823,9
147523,CNNS(=O)(=O)C(C)=O,-0.5179,74.83,-0.2508,-0.05876,0.19204,0.128275,37.349,-852.324548,-852.313636,-852.312692,-852.36198,9
147524,CNNS(=O)(=O)C(C)O,2.3681,75.97,-0.26387,0.04006,0.30393,0.152994,38.631,-853.511983,-853.501386,-853.500442,-853.547614,9
147525,CNNS(=O)(=O)CC=O,2.7196,73.33,-0.26333,-0.04973,0.2136,0.128859,36.091,-852.315288,-852.304816,-852.303872,-852.352309,9
147526,CNNS(=O)(=O)CCO,2.4781,76.19,-0.2598,0.05596,0.31576,0.153323,38.322,-853.505031,-853.494166,-853.493222,-853.54204,9
147527,CNNS(=O)(=O)COC,-0.3463,76.76,-0.24886,0.05127,0.30013,0.152764,38.154,-853.495894,-853.484902,-853.483958,-853.533072,9
147528,CN(OC1CC1)C(N)=S,1.4068,92.33,-0.1984,-0.00276,0.19564,0.154822,36.735,-779.254231,-779.243952,-779.243008,-779.290989,9
147529,C=NOC1CCS1(=O)=O,1.4985,78.16,-0.2563,-0.02508,0.23122,0.117715,32.671,-835.036632,-835.027437,-835.026493,-835.072039,9
147530,C=NOC1CNS1(=O)=O,1.9637,73.46,-0.25977,-0.02852,0.23125,0.106597,31.872,-851.082053,-851.073012,-851.072068,-851.117326,9
147531,C=NOC1CS(=O)(=O)C1,-4.2778,76.78,-0.27378,-0.02613,0.24765,0.11746,32.638,-835.036403,-835.027343,-835.026399,-835.071689,9
147532,C=NOCc1cccs1,-0.2899,91.73,-0.23242,-0.01679,0.21563,0.120035,31.347,-760.837406,-760.82857,-760.827626,-760.873155,9
147533,C=NOCc1ccns1,1.7941,86.63,-0.25718,-0.03159,0.22559,0.10842,30.146,-776.888576,-776.879914,-776.87897,-776.924131,9
147534,C=NOCc1ccsc1,-0.4427,91.6,-0.23673,-0.01111,0.22562,0.119987,31.411,-760.837465,-760.828651,-760.827707,-760.873016,9
147535,C=NOCc1ccsn1,-0.7048,87.04,-0.25153,-0.03153,0.22,0.108263,30.264,-776.890347,-776.881717,-776.880773,-776.925836,9
147536,C=NOCc1cncs1,1.3957,87.12,-0.25079,-0.03251,0.21828,0.108615,30.154,-776.892199,-776.883547,-776.882603,-776.927692,9
147537,C=NOCc1cnsc1,1.7053,86.98,-0.25373,-0.03281,0.22092,0.108386,30.17,-776.887868,-776.879217,-776.878273,-776.923502,9
147538,C=NOCc1cscn1,-0.6633,87.64,-0.25041,-0.02985,0.22056,0.108391,30.277,-776.892892,-776.88424,-776.883296,-776.92842,9
147539,C=NOCc1nccs1,0.3922,86.98,-0.24178,-0.02608,0.2157,0.108417,30.299,-776.894686,-776.886026,-776.885082,-776.93016,9
147540,C=CCON(C)C(N)=S,0.248,95.49,-0.19901,-0.00164,0.19737,0.153907,37.999,-779.264521,-779.253512,-779.252568,-779.302623,9
147541,C#CCON(C)C(N)=S,-4.7724,92.66,-0.20621,-0.006,0.20021,0.130126,37.205,-778.040359,-778.029741,-778.028797,-778.077395,9
147542,CN(O)C=NS(C)(=O)=O,4.0916,80.08,-0.23968,-0.00907,0.23061,0.128726,36.588,-852.315528,-852.305063,-852.304119,-852.351901,9
147543,CN(O)C(=N)S(C)(=O)=O,1.3668,75.95,-0.24453,-0.02467,0.21986,0.128052,37.515,-852.299148,-852.288589,-852.287645,-852.33479,9
147544,CN(O)C(=S)N1CCC1,3.2834,93.61,-0.21235,-0.00823,0.20412,0.155771,35.015,-779.264084,-779.254154,-779.25321,-779.299979,9
147545,CN(O)C(=S)NC1CC1,-1.5435,92.65,-0.21019,0.00089,0.21108,0.154422,36.981,-779.2632,-779.252691,-779.251747,-779.300227,9
147546,C=CN(C)C(=S)N(C)O,-0.2918,100.59,-0.20834,-0.04023,0.16811,0.154605,37.886,-779.263141,-779.252756,-779.251811,-779.298534,9
147547,[CH2]C(C)=NC(=S)N(C)O,-0.8947,99.4,-0.20402,-0.0225,0.18152,0.154098,38.392,-779.280744,-779.269973,-779.269029,-779.317842,9
147548,C=CCNC(=S)N(C)O,-0.0244,97.12,-0.20359,-0.00516,0.19843,0.1545,37.854,-779.275261,-779.264411,-779.263467,-779.313306,9
147549,C#CCNC(=S)N(C)O,-0.6797,92.11,-0.20744,-0.00474,0.2027,0.130232,37.406,-778.04271,-778.031998,-778.031053,-778.079784,9
147550,C#CS(=O)(=O)CON=C,0.8305,77.97,-0.27899,-0.03662,0.24237,0.09171,32.047,-833.771924,-833.762708,-833.761764,-833.807196,9
147551,CN(C=N)OS(C)(=O)=O,1.4951,76.07,-0.24693,0.00425,0.25118,0.12799,36.534,-852.306846,-852.296357,-852.295413,-852.343257,9
147552,C=NOS(=O)(=O)C1CC1,-0.539,77.16,-0.28316,-0.02633,0.25683,0.117067,33.47,-835.030962,-835.021528,-835.020584,-835.066392,9
147553,CN(O)S(=O)(=O)C1CC1,1.1908,75.68,-0.26945,0.04727,0.31672,0.140931,36.266,-836.221146,-836.211289,-836.210345,-836.256307,9
147554,[CH2][N]OS(=O)(=O)C1CN1,0.4906,73.81,-0.27858,-0.03336,0.24522,0.105777,32.506,-851.068562,-851.059268,-851.058324,-851.103949,9
147555,CN(O)S(=O)(=O)C1CN1,-0.5493,73.33,-0.27248,0.01887,0.29135,0.129646,35.143,-852.253614,-852.243914,-852.24297,-852.289022,9
147556,C#CCS(=O)(=O)O[N][CH2],-0.6416,75.13,-0.28161,-0.03947,0.24214,0.091869,34.149,-833.807877,-833.798134,-833.79719,-833.843545,9
147557,C=C(C)S(=O)(=O)N(C)O,1.3596,78.72,-0.26036,-0.03055,0.22981,0.139157,38.685,-836.234632,-836.223835,-836.22289,-836.270648,9
147558,C=CCS(=O)(=O)N(C)O,-0.3557,79.6,-0.26862,-0.00754,0.26108,0.13965,37.602,-836.233904,-836.223397,-836.222452,-836.270149,9
147559,C#CCS(=O)(=O)N(C)O,-0.6382,76.27,-0.27765,0.00665,0.2843,0.115577,36.916,-834.998305,-834.988017,-834.987072,-835.034034,9
147560,CN(O)S(=O)(=O)C=CN,4.6766,78.4,-0.23456,-0.00583,0.22873,0.128876,38.402,-852.292813,-852.282163,-852.281219,-852.328597,9
147561,CN(O)S(=O)(=O)CCN,1.1854,76.01,-0.24987,0.05369,0.30356,0.152583,38.972,-853.489354,-853.478428,-853.477484,-853.525903,9
147562,[CH2][N]OS(=O)(=O)N1CC1,0.3992,73.58,-0.284,-0.03032,0.25368,0.105547,32.342,-851.068164,-851.058971,-851.058027,-851.103351,9
147563,CN(O)S(=O)(=O)N1CC1,-1.7228,73.24,-0.25292,0.04104,0.29396,0.129299,35.542,-852.261538,-852.25171,-852.250765,-852.296604,9
147564,C=CNS(=O)(=O)N(C)O,0.1237,76.42,-0.24288,0.01117,0.25405,0.128605,37.051,-852.287892,-852.277627,-852.276683,-852.323624,9
147565,CNS(=O)(=O)C1CC1C,-1.4706,81.43,-0.26851,0.0601,0.32861,0.165611,37.719,-800.344397,-800.334065,-800.333121,-800.380102,9
147566,CNS(=O)(=O)C1CC1N,-3.768,78.7,-0.25193,0.05888,0.31081,0.155167,36.648,-816.390856,-816.380903,-816.379959,-816.426098,9
147567,CNS(=O)(=O)C1CC1O,-3.6915,75.18,-0.25726,0.04878,0.30604,0.141863,36.342,-836.265102,-836.255058,-836.254114,-836.300625,9
147568,CNS(=O)(=O)C1CCC1,2.016,81.47,-0.26756,0.05801,0.32557,0.166539,36.242,-800.349028,-800.338953,-800.338009,-800.384988,9
147569,CNS(=O)(=O)C1CCN1,1.0817,77.85,-0.23494,0.0509,0.28584,0.155184,35.559,-816.388136,-816.37823,-816.377286,-816.423816,9
147570,CNS(=O)(=O)C1CCO1,1.9545,74.39,-0.26221,0.04598,0.30819,0.142535,34.562,-836.266789,-836.256912,-836.255968,-836.302828,9
147571,CNS(=O)(=O)C1CN1C,-2.3105,79.78,-0.25385,0.06025,0.3141,0.153338,36.914,-816.377795,-816.367335,-816.366391,-816.41468,9
147572,CNS(=O)(=O)C1CNC1,4.6955,77.39,-0.24778,0.05215,0.29993,0.155648,35.31,-816.384216,-816.374594,-816.37365,-816.418981,9
147573,CNS(=O)(=O)C1COC1,0.5509,73.84,-0.26265,0.05156,0.31421,0.1426,34.457,-836.263466,-836.253528,-836.252584,-836.299762,9
147574,CNS(=O)(=O)C1NC1C,0.0777,79.83,-0.26173,0.05489,0.31662,0.1537,37.163,-816.386088,-816.375562,-816.374618,-816.422943,9
147575,CNS(=O)(=O)C1OC1C,0.7296,76.11,-0.27262,0.04725,0.31987,0.14076,36.554,-836.267732,-836.257218,-836.256274,-836.304597,9
147576,CNS(=O)(=O)CC1CC1,-0.5362,82.5,-0.26949,0.06669,0.33618,0.165494,37.292,-800.346528,-800.336093,-800.335148,-800.383267,9
147577,CNS(=O)(=O)CC1CN1,1.6449,79.29,-0.25021,0.05646,0.30667,0.154306,36.402,-816.383721,-816.373465,-816.372521,-816.420124,9
147578,CNS(=O)(=O)CC1CO1,1.6613,75.24,-0.27075,0.05534,0.32609,0.141515,35.624,-836.265933,-836.255786,-836.254842,-836.302325,9
147579,CNS(=O)(=O)C=C(C)C,2.4166,86.43,-0.25617,-0.02754,0.22863,0.16351,39.714,-800.362615,-800.351294,-800.35035,-800.400048,9
147580,C=CC=CS(=O)(=O)NC,-1.6961,92.35,-0.24994,-0.05894,0.191,0.141366,36.819,-799.15339,-799.14299,-799.142046,-799.189709,9
147581,C#CC=CS(=O)(=O)NC,0.5639,88.97,-0.25418,-0.05928,0.1949,0.116943,36.374,-797.91703,-797.906578,-797.905634,-797.953717,9
147582,C=CC(=C)S(=O)(=O)NC,0.6954,84.71,-0.25546,-0.04898,0.20648,0.140942,37.196,-799.146772,-799.13633,-799.135386,-799.182999,9
147583,C#CC(=C)S(=O)(=O)NC,-1.3762,82.74,-0.25951,-0.04938,0.21013,0.116827,36.619,-797.911489,-797.901162,-797.900218,-797.947692,9
147584,CC=C(C)S(=O)(=O)NC,-1.2222,86.95,-0.25388,-0.00977,0.24411,0.163825,39.797,-800.364984,-800.353563,-800.352619,-800.402405,9
147585,CNS(=O)(=O)C(C)(C)C,0.0848,84.62,-0.26761,0.06176,0.32937,0.186801,42.365,-801.57469,-801.563043,-801.562099,-801.611304,9
147586,C=CC(C)S(=O)(=O)NC,-0.6962,85.06,-0.26297,-0.0031,0.25987,0.164095,39.361,-800.35742,-800.346255,-800.345311,-800.394668,9
147587,C#CC(C)S(=O)(=O)NC,1.3245,81.69,-0.26787,0.01791,0.28578,0.140097,38.65,-799.122612,-799.111676,-799.110731,-799.159223,9
147588,C=CC#CS(=O)(=O)NC,-1.8942,90.02,-0.25621,-0.05864,0.19757,0.117715,35.869,-797.911171,-797.900544,-797.8996,-797.949313,9
147589,C#CC#CS(=O)(=O)NC,-1.0888,89.85,-0.26558,-0.05692,0.20866,0.094068,34.997,-796.682211,-796.672032,-796.671088,-796.718698,9
147590,CC=CCS(=O)(=O)NC,-0.1823,88.55,-0.24762,0.00562,0.25324,0.163995,39.137,-800.361344,-800.350169,-800.349225,-800.398827,9
147591,C=C(C)CS(=O)(=O)NC,-1.9537,84.11,-0.25961,-0.00711,0.2525,0.164164,39.122,-800.362928,-800.352055,-800.351111,-800.399472,9
147592,CNS(=O)(=O)CC(C)C,-0.9908,85.18,-0.2705,0.0603,0.3308,0.187609,41.034,-801.570827,-801.559372,-801.558428,-801.608227,9
147593,CC#CCS(=O)(=O)NC,-0.6114,86.07,-0.2515,0.02609,0.27759,0.140131,38.275,-799.132369,-799.12101,-799.120066,-799.171636,9
147594,C=CCCS(=O)(=O)NC,0.9154,85.4,-0.26392,0.00928,0.2732,0.164512,38.549,-800.356649,-800.345638,-800.344694,-800.394228,9
147595,C#CCCS(=O)(=O)NC,-1.9261,81.21,-0.27349,0.03136,0.30485,0.140506,38.025,-799.124438,-799.11367,-799.112726,-799.161233,9
147596,CNS(=O)(=O)C=C(C)N,3.574,85.94,-0.22499,-0.00178,0.22321,0.15325,39.366,-816.418509,-816.407417,-816.406473,-816.455806,9
147597,CNS(=O)(=O)C=CC#N,-3.5833,81.71,-0.28284,-0.08333,0.19951,0.106594,34.346,-814.018898,-814.008781,-814.007837,-814.055402,9
147598,CNS(=O)(=O)C=CCN,-1.7791,84.73,-0.24986,-0.02253,0.22733,0.153614,38.391,-816.3989,-816.387775,-816.386831,-816.437084,9
147599,C=C(C#N)S(=O)(=O)NC,-2.1244,76.38,-0.28658,-0.07585,0.21073,0.106364,34.694,-814.017238,-814.007161,-814.006217,-814.053321,9
147600,C=C(CN)S(=O)(=O)NC,-0.1086,80.57,-0.24941,-0.0091,0.24031,0.153716,38.63,-816.397979,-816.387022,-816.386077,-816.435082,9
147601,CNS(=O)(=O)C(C)=CN,3.6682,82.85,-0.21852,0.00303,0.22155,0.153405,39.52,-816.416795,-816.40565,-816.404705,-816.454005,9
147602,CNS(=O)(=O)C(C)(C)N,1.601,81.78,-0.25582,0.0589,0.31472,0.17594,41.95,-817.62048,-817.609068,-817.608124,-817.656422,9
147603,CNS(=O)(=O)C(C)C#N,4.7701,76.3,-0.29164,-0.00229,0.28935,0.129771,36.635,-815.22655,-815.215965,-815.215021,-815.262926,9
147604,CNS(=O)(=O)C(C)CN,-1.3038,81.25,-0.24643,0.05583,0.30226,0.177202,40.634,-817.612022,-817.600553,-817.599609,-817.649252,9
147605,CNS(=O)(=O)C#CC#N,2.2292,81.82,-0.30229,-0.08466,0.21763,0.084038,32.659,-812.77891,-812.769335,-812.768391,-812.814538,9
147606,CNS(=O)(=O)C#CCN,-2.5652,82.12,-0.25688,-0.00981,0.24707,0.130115,37.353,-815.158392,-815.147259,-815.146315,-815.1982,9
147607,CNS(=O)(=O)CC(C)N,-0.2105,81.9,-0.24468,0.05564,0.30032,0.176789,40.605,-817.613903,-817.602567,-817.601623,-817.651274,9
147608,CNS(=O)(=O)CCC#N,2.7402,76.1,-0.29083,0.01716,0.30799,0.130419,35.731,-815.232665,-815.222329,-815.221385,-815.269316,9
147609,CNS(=O)(=O)CCCN,1.8492,82.14,-0.242,0.06279,0.30479,0.177229,39.955,-817.611357,-817.599884,-817.59894,-817.649452,9
147610,CNS(=O)(=O)C=CC=O,2.1261,79.93,-0.27158,-0.0918,0.17978,0.11719,35.086,-835.093204,-835.082933,-835.081989,-835.129788,9
147611,CNS(=O)(=O)C=CCO,0.1661,80.95,-0.26291,-0.0313,0.23161,0.140947,37.603,-836.277304,-836.266327,-836.265382,-836.315225,9
147612,C=C(C=O)S(=O)(=O)NC,1.5464,74.85,-0.27104,-0.08626,0.18478,0.117279,35.212,-835.092262,-835.082108,-835.081164,-835.128288,9
147613,C=C(CO)S(=O)(=O)NC,-1.3427,76.93,-0.27427,-0.01653,0.25774,0.141018,37.824,-836.276728,-836.265935,-836.264991,-836.313733,9
147614,CNS(=O)(=O)C(C)(C)O,0.8476,78.34,-0.26706,0.05331,0.32037,0.163151,41.001,-837.502081,-837.490738,-837.489794,-837.538629,9
147615,CNS(=O)(=O)C(C)C=O,-0.4906,75.07,-0.26655,-0.04417,0.22238,0.140034,37.512,-836.304061,-836.293073,-836.292129,-836.341509,9
147616,CNS(=O)(=O)C(C)CO,-0.162,77.54,-0.27391,0.04783,0.32174,0.164515,39.832,-837.490935,-837.479631,-837.478687,-837.528037,9
147617,CNS(=O)(=O)C#CC=O,2.4815,78.41,-0.2874,-0.0922,0.1952,0.093556,34.16,-833.845005,-833.834483,-833.833539,-833.883136,9
147618,CNS(=O)(=O)C#CCO,-0.1547,78.47,-0.27072,-0.01664,0.25408,0.117537,36.509,-835.036989,-835.026065,-835.025121,-835.076092,9
147619,CNS(=O)(=O)CC(C)=O,-1.9333,75.6,-0.2683,-0.04479,0.22351,0.140444,37.214,-836.316725,-836.30613,-836.305185,-836.353235,9
147620,CNS(=O)(=O)CC(C)O,0.7829,78.04,-0.27321,0.0559,0.32911,0.164051,39.867,-837.495107,-837.483924,-837.48298,-837.532223,9
147621,CNS(=O)(=O)CCC=O,0.3697,76.52,-0.26607,-0.03999,0.22608,0.140117,36.988,-836.300805,-836.289889,-836.288945,-836.338746,9
147622,CNS(=O)(=O)CCCO,-1.7416,78.44,-0.27427,0.04873,0.323,0.164403,39.364,-837.489103,-837.477783,-837.476839,-837.526868,9
147623,CNS(=O)(=O)C(C)=NO,-2.3725,75.53,-0.27351,-0.02664,0.24687,0.128557,37.578,-852.307436,-852.296545,-852.295601,-852.344689,9
147624,CNS(=O)(=O)CC=NO,-1.6485,76.77,-0.26375,-0.02214,0.24161,0.128702,36.969,-852.302932,-852.29226,-852.291316,-852.340184,9
147625,CNS(=O)(=O)CC(N)=O,2.968,72.27,-0.25591,0.00932,0.26523,0.130171,36.703,-852.387973,-852.377506,-852.376562,-852.424839,9
147626,CNS(=O)(=O)C=COC,-2.7604,81.07,-0.24408,-0.01113,0.23295,0.140874,37.235,-836.279373,-836.268508,-836.267563,-836.316693,9
147627,C=C(OC)S(=O)(=O)NC,-0.4096,77.8,-0.2626,-0.01975,0.24285,0.140057,37.897,-836.27113,-836.260144,-836.2592,-836.30816,9
147628,CNS(=O)(=O)C(C)OC,0.6335,79.02,-0.25618,0.06165,0.31783,0.16337,39.884,-837.485669,-837.474074,-837.47313,-837.523558,9
147629,CNS(=O)(=O)CCOC,1.3915,79.09,-0.26251,0.06127,0.32378,0.164111,38.723,-837.48175,-837.470403,-837.469459,-837.519833,9
147630,CNS(=O)(=O)CN1CC1,2.5607,79.79,-0.25923,0.05994,0.31917,0.153904,36.015,-816.376399,-816.366253,-816.365308,-816.412734,9
147631,C=CC(N)S(=O)(=O)NC,-2.2481,81.07,-0.25391,-0.00329,0.25062,0.153489,38.827,-816.399341,-816.388521,-816.387576,-816.435643,9
147632,C#CC(N)S(=O)(=O)NC,0.2885,78.52,-0.26382,0.01197,0.27579,0.129433,38.137,-815.166185,-815.155499,-815.154555,-815.202051,9
147633,CNS(=O)(=O)CN(C)C,2.826,83.23,-0.23287,0.06213,0.295,0.176199,39.798,-817.598265,-817.586927,-817.585983,-817.635799,9
147634,CNS(=O)(=O)C(N)CO,0.7343,74.67,-0.25491,0.0361,0.29101,0.153445,39.594,-853.533513,-853.522357,-853.521413,-853.570144,9
147635,CNS(=O)(=O)CNC=O,1.6873,73.58,-0.26534,0.00628,0.27162,0.129772,36.355,-852.371031,-852.360356,-852.359411,-852.408308,9
147636,CNS(=O)(=O)C=NOC,-2.6435,78.23,-0.26641,-0.03489,0.23152,0.127559,37.241,-852.286318,-852.275123,-852.274179,-852.324295,9
147637,C=CC(=O)S(=O)(=O)NC,-1.4394,77.75,-0.26126,-0.09219,0.16907,0.117297,35.479,-835.096401,-835.086014,-835.085069,-835.133081,9
147638,C#CC(=O)S(=O)(=O)NC,-0.3106,74.71,-0.2733,-0.09594,0.17736,0.093144,34.771,-833.85501,-833.844838,-833.843894,-833.891202,9
147639,C=CC(O)S(=O)(=O)NC,2.5247,77.17,-0.26062,-0.01104,0.24958,0.140988,37.646,-836.284705,-836.274173,-836.273229,-836.32066,9
147640,C#CC(O)S(=O)(=O)NC,0.6534,74.48,-0.27359,0.00662,0.28021,0.116606,37.136,-835.043885,-835.033258,-835.032314,-835.080722,9
147641,C=COCS(=O)(=O)NC,1.1309,78.79,-0.23746,0.0213,0.25876,0.140346,37.195,-836.27442,-836.263642,-836.262698,-836.311953,9
147642,CNS(=O)(=O)C(O)CN,0.3151,74.99,-0.24582,0.04531,0.29113,0.153855,38.893,-853.536344,-853.525381,-853.524437,-853.573132,9
147643,C=NOCS(=O)(=O)NC,4.4401,76.03,-0.26209,-0.03221,0.22988,0.128569,36.07,-852.290731,-852.280378,-852.279434,-852.327128,9
147644,CNS(=O)(=O)N1CC1C,-0.6016,79.64,-0.26088,0.0658,0.32668,0.153652,36.742,-816.393708,-816.383407,-816.382463,-816.429888,9
147645,CNS(=O)(=O)N1CCC1,-0.9658,78.12,-0.25097,0.06734,0.31831,0.155474,34.976,-816.396106,-816.386353,-816.385409,-816.431596,9
147646,CNS(=O)(=O)NC1CC1,0.3329,78.9,-0.2568,0.0647,0.3215,0.1547,36.22,-816.392561,-816.382489,-816.381544,-816.428862,9
147647,C=CN(C)S(=O)(=O)NC,-0.1181,81.29,-0.22505,0.02623,0.25128,0.15324,38.161,-816.404384,-816.393569,-816.392625,-816.441715,9
147648,CC=CNS(=O)(=O)NC,0.1232,85.37,-0.2211,0.02835,0.24945,0.153206,38.265,-816.412674,-816.401756,-816.400812,-816.449859,9
147649,C=C(C)NS(=O)(=O)NC,-0.3109,81.58,-0.22447,0.02621,0.25068,0.15317,38.331,-816.410359,-816.39959,-816.398646,-816.447509,9
147650,CNS(=O)(=O)NC(C)C,-1.2744,81.21,-0.25552,0.06095,0.31647,0.176722,40.256,-817.623729,-817.61264,-817.611696,-817.660323,9
147651,C=CCNS(=O)(=O)NC,-1.5454,81.35,-0.26121,0.00044,0.26165,0.153874,37.532,-816.405692,-816.395097,-816.394153,-816.44252,9
147652,C#CCNS(=O)(=O)NC,-0.5629,78.14,-0.26146,0.02357,0.28503,0.129686,36.843,-815.168149,-815.157602,-815.156658,-815.20519,9
147653,CNS(=O)(=O)NCC#N,-2.7669,73.02,-0.27656,0.00315,0.27971,0.119321,34.834,-831.273244,-831.263067,-831.262123,-831.310158,9
147654,CNS(=O)(=O)N(C)C=O,2.4884,71.72,-0.27439,-0.00703,0.26736,0.129595,34.132,-852.36914,-852.359322,-852.358378,-852.404912,9
147655,CNS(=O)(=O)NC(C)=O,-2.6522,73.37,-0.26991,-0.0027,0.26721,0.129708,36.33,-852.380465,-852.369968,-852.369024,-852.417595,9
147656,CNS(=O)(=O)NCC=O,0.8133,71.86,-0.26566,-0.04146,0.2242,0.12946,35.907,-852.350472,-852.34002,-852.339076,-852.387634,9
147657,CNS(=O)(=O)NCCO,0.0904,75.55,-0.25909,0.05911,0.3182,0.153769,38.165,-853.535692,-853.524596,-853.523651,-853.573822,9
147658,CNS(=O)(=O)N(C)OC,-0.1876,76.21,-0.25597,0.05792,0.31389,0.151536,38.963,-853.484689,-853.473425,-853.472481,-853.522331,9
147659,C=CN(O)S(=O)(=O)NC,-0.2982,76.07,-0.23731,0.01047,0.24778,0.128601,37.147,-852.279247,-852.268814,-852.26787,-852.315469,9
147660,CNS(=O)(=O)OC1CC1,0.6324,74.56,-0.27296,0.05628,0.32924,0.141646,35.642,-836.275932,-836.265921,-836.264977,-836.31214,9
147661,CNS(=O)(=O)OC(C)C,-0.3801,77.65,-0.26876,0.05806,0.32682,0.163638,39.626,-837.502674,-837.491398,-837.490453,-837.540475,9
147662,C=CCOS(=O)(=O)NC,0.2785,77.97,-0.27436,-0.0049,0.26946,0.140777,36.847,-836.285423,-836.274636,-836.273692,-836.323533,9
147663,C#CCOS(=O)(=O)NC,-0.0538,73.89,-0.27718,0.00786,0.28504,0.116703,36.201,-835.050098,-835.039541,-835.038596,-835.08766,9
147664,CNS(=O)(=O)OCCN,0.035,74.03,-0.24553,0.05354,0.29907,0.153856,38.199,-853.540953,-853.529842,-853.528897,-853.579299,9
147665,C[CH][N]OS(=O)(=O)NC,-0.365,77.78,-0.2716,-0.01221,0.25939,0.127615,37.024,-852.309924,-852.29906,-852.298116,-852.347262,9
147666,COC1C2NC(=S)NC21,5.5475,86.32,-0.20111,0.00255,0.20366,0.134821,31.773,-778.113951,-778.105362,-778.104418,-778.147904,9
147667,COC1CC1NC(N)=S,5.5246,93.0,-0.19458,0.00868,0.20326,0.156209,36.677,-779.311328,-779.301097,-779.300152,-779.347981,9
147668,COC1CC1S(C)(=O)=O,0.8279,80.11,-0.26176,0.04966,0.31142,0.151888,36.906,-820.207762,-820.197443,-820.196499,-820.243777,9
147669,COC1CC1S(N)(=O)=O,-4.6087,75.17,-0.26634,0.05757,0.32391,0.141524,36.193,-836.264354,-836.254397,-836.253453,-836.299705,9
147670,COC1Cc2cscc21,-1.3933,92.01,-0.23141,-0.01451,0.2169,0.133051,31.168,-744.788856,-744.780551,-744.779607,-744.822419,9
147671,COC1Cc2csnc21,-1.4534,87.74,-0.2495,-0.03653,0.21297,0.121342,30.084,-760.838074,-760.82992,-760.828976,-760.8716,9
147672,COC1Cc2nscc21,-2.5607,87.59,-0.25008,-0.03608,0.214,0.121371,30.082,-760.839438,-760.831319,-760.830375,-760.872843,9
147673,COC1Cc2nsnc21,-2.9146,83.4,-0.2621,-0.06148,0.20062,0.10957,29.114,-776.887802,-776.879804,-776.87886,-776.921203,9
147674,COc1ccccc1Cl,0.4987,88.33,-0.22292,-0.00963,0.21329,0.123299,30.148,-806.270006,-806.261954,-806.26101,-806.303233,9
147675,COc1cccc(Cl)c1,2.9317,89.03,-0.22778,-0.01099,0.21679,0.123259,30.216,-806.273098,-806.265056,-806.264112,-806.306344,9
147676,C=Cc1ccc(OC)s1,1.5854,102.04,-0.19229,-0.0272,0.16509,0.132054,33.29,-744.822686,-744.813488,-744.812544,-744.85767,9
147677,COc1cc(C)c(C)s1,0.1835,96.37,-0.1909,0.01424,0.20514,0.15385,36.638,-746.034689,-746.024093,-746.023149,-746.072462,9
147678,C=Cc1csc(OC)c1,-1.1718,98.25,-0.19859,-0.02445,0.17414,0.131542,31.574,-744.820227,-744.811738,-744.810794,-744.854169,9
147679,COc1ccc(Cl)cc1,-2.723,89.33,-0.21958,-0.01224,0.20734,0.123218,30.226,-806.272691,-806.264601,-806.263656,-806.306046,9
147680,COc1ccc(Cl)cn1,1.4125,85.43,-0.23134,-0.03184,0.1995,0.111711,29.125,-822.331224,-822.323246,-822.322302,-822.364496,9
147681,COc1ccc(CN)s1,0.8459,92.34,-0.2006,0.00403,0.20463,0.14459,34.653,-762.069961,-762.060245,-762.059301,-762.105902,9
147682,COc1cc(C)c(N)s1,-0.7096,92.89,-0.18112,0.01641,0.19753,0.142928,36.502,-762.077565,-762.067239,-762.066295,-762.113961,9
147683,C=Cc1cc(OC)sn1,-2.2439,93.84,-0.22513,-0.03646,0.18867,0.120475,32.115,-760.876913,-760.867962,-760.867018,-760.911438,9
147684,COc1ccc(C=O)s1,4.919,91.03,-0.22439,-0.05627,0.16812,0.10885,30.929,-780.774283,-780.765614,-780.764669,-780.808297,9
147685,COc1ccc(CO)s1,2.5728,88.53,-0.20719,-0.00416,0.20303,0.131978,33.911,-781.95054,-781.940984,-781.94004,-781.986095,9
147686,COc1cc(C)c(O)s1,-1.1683,88.27,-0.17748,0.00185,0.17933,0.129727,29.847,-781.952781,-781.944787,-781.943843,-781.985626,9
147687,C=Cc1cc(OC)ns1,-0.4904,93.85,-0.2259,-0.05166,0.17424,0.120738,32.015,-760.888967,-760.880051,-760.879107,-760.923449,9
147688,COc1cc(Cl)ccn1,-1.0654,84.96,-0.2408,-0.0297,0.2111,0.111733,29.081,-822.332841,-822.324902,-822.323958,-822.366058,9
147689,COc1cc(Cl)c(C)[nH]1,-3.5678,85.5,-0.18334,0.04633,0.22967,0.132629,34.122,-823.496076,-823.486343,-823.485399,-823.532168,9
147690,COc1cc(Cl)c(C)o1,-2.1915,81.68,-0.19647,0.02469,0.22116,0.120326,32.499,-843.371676,-843.36227,-843.361326,-843.407768,9
147691,COc1cc(Cl)c(C)s1,-2.2711,97.17,-0.20527,-0.00325,0.20202,0.117071,34.408,-1166.348567,-1166.338607,-1166.337663,-1166.385192,9
147692,COc1cc(Cl)cn1C,3.4015,84.93,-0.18957,0.04216,0.23173,0.133083,31.329,-823.491273,-823.482579,-823.481635,-823.525481,9
147693,COc1cc(Cl)cn1N,4.1729,81.02,-0.19215,0.04411,0.23626,0.122327,32.861,-839.509867,-839.500686,-839.499742,-839.544415,9
147694,COc1cc(Cl)cnn1,0.5392,81.21,-0.2434,-0.05777,0.18563,0.099213,28.42,-838.345616,-838.337743,-838.336799,-838.378811,9
147695,COc1cc(Cl)c(N)[nH]1,2.5731,81.04,-0.1846,0.04967,0.23427,0.121797,33.695,-839.541225,-839.53162,-839.530675,-839.5771,9
147696,COc1cc(CN)cs1,0.7193,91.72,-0.20064,0.00681,0.20745,0.144277,34.897,-762.068866,-762.059074,-762.05813,-762.104956,9
147697,COc1cc(CN)ns1,-0.8246,87.4,-0.22739,-0.00742,0.21997,0.133119,33.511,-778.128333,-778.118935,-778.11799,-778.163546,9
147698,COc1cc(CN)sn1,-1.6383,87.26,-0.22002,-0.01201,0.20801,0.133558,33.268,-778.139723,-778.130471,-778.129527,-778.174419,9
147699,COc1ccc(OC)s1,0.0001,88.46,-0.18432,0.01973,0.20405,0.131768,33.627,-781.940902,-781.931544,-781.9306,-781.975698,9
147700,COc1cc(C=O)cs1,4.1854,87.7,-0.21939,-0.0545,0.16489,0.108177,31.315,-780.769897,-780.761046,-780.760101,-780.804521,9
147701,COc1cc(CO)cs1,2.3946,87.83,-0.20719,-0.00126,0.20593,0.131644,34.157,-781.948998,-781.939354,-781.938409,-781.984874,9
147702,C#Cc1csc(OC)c1,1.6612,95.24,-0.20749,-0.01821,0.18928,0.107766,32.859,-743.590725,-743.581729,-743.580785,-743.625242,9
147703,C#Cc1ccc(OC)s1,2.1675,98.3,-0.20137,-0.02503,0.17634,0.108098,32.647,-743.5934,-743.584498,-743.583554,-743.627417,9
147704,COc1cc(C#N)cs1,-5.5691,88.22,-0.22913,-0.04038,0.18875,0.097667,30.56,-759.696666,-759.688095,-759.687151,-759.730891,9
147705,COc1ccc(C#N)s1,6.2979,90.64,-0.22883,-0.04707,0.18176,0.098085,30.264,-759.698366,-759.689899,-759.688955,-759.732172,9
147706,COC1=CC=CS1(=O)=O,-3.4634,77.23,-0.23379,-0.06421,0.16958,0.10774,31.625,-817.822837,-817.814191,-817.813247,-817.856506,9
147707,COC1=CCCS1(=O)=O,-2.4068,78.09,-0.24664,0.00251,0.24915,0.131514,30.928,-819.03719,-819.028911,-819.027967,-819.070456,9
147708,COC1(C)CCS1(=O)=O,3.6166,79.24,-0.27075,0.04731,0.31806,0.152592,36.563,-820.226141,-820.216085,-820.215141,-820.261462,9
147709,COC1C=CCS1(=O)=O,0.2529,77.49,-0.2529,-0.01925,0.23365,0.130929,33.005,-819.034428,-819.025444,-819.0245,-819.068742,9
147710,COC1C(C)CS1(=O)=O,-3.9069,79.67,-0.25284,0.03847,0.29131,0.153429,35.925,-820.228451,-820.218553,-820.217608,-820.263622,9
147711,COC1CC=CS1(=O)=O,2.937,77.52,-0.26461,-0.02688,0.23773,0.130671,33.005,-819.027095,-819.017896,-819.016952,-819.062653,9
147712,COC1CC(C)S1(=O)=O,0.2616,80.21,-0.25104,0.03975,0.29079,0.153272,36.0,-820.231784,-820.221698,-820.220753,-820.267547,9
147713,COC1CCCS1(=O)=O,0.6991,79.08,-0.24846,0.04872,0.29718,0.155074,34.49,-820.245454,-820.236161,-820.235217,-820.280002,9
147714,COc1cc(C)sc1C,-0.3678,96.4,-0.19238,0.00023,0.19261,0.154191,36.424,-746.038123,-746.027664,-746.02672,-746.075,9
147715,COc1c(C)csc1C,1.0597,94.06,-0.21493,-0.00016,0.21477,0.154057,36.469,-746.036523,-746.02618,-746.025235,-746.072532,9
147716,COc1cc(C)sc1N,-0.9937,93.5,-0.15674,0.01974,0.17648,0.141697,33.768,-762.076626,-762.067065,-762.066121,-762.112668,9
147717,COc1c(C)csc1N,0.8951,90.84,-0.1868,0.01151,0.19831,0.143285,36.293,-762.080944,-762.070821,-762.069877,-762.116407,9
147718,COc1cc(C)sc1O,-0.8954,88.71,-0.17914,0.00626,0.1854,0.130014,31.627,-781.951214,-781.942445,-781.941501,-781.985594,9
147719,COc1c(C)csc1O,-0.8139,87.11,-0.19917,0.00613,0.2053,0.130734,35.365,-781.955229,-781.945303,-781.944359,-781.9911,9
147720,COc1c(Cl)ccn1C,3.1393,83.92,-0.19839,0.03602,0.23441,0.133068,33.212,-823.487292,-823.477725,-823.476781,-823.522831,9
147721,COc1c(Cl)ccn1N,4.0826,80.65,-0.20116,0.03072,0.23188,0.121946,32.872,-839.503306,-839.494041,-839.493097,-839.538096,9
147722,COc1c(Cl)c[nH]c1C,2.8756,84.11,-0.2028,0.03293,0.23573,0.132974,33.903,-823.493944,-823.484365,-823.483421,-823.528938,9
147723,COc1c(Cl)c[nH]c1N,2.7638,80.01,-0.19295,0.03662,0.22957,0.122081,33.586,-839.538301,-839.528829,-839.527885,-839.573181,9
147724,COc1c(Cl)cnn1C,0.4485,79.77,-0.21616,0.02662,0.24278,0.121886,29.804,-839.530992,-839.522515,-839.521571,-839.565181,9
147725,COc1c(Cl)coc1C,-1.1753,80.06,-0.21868,0.00918,0.22786,0.120508,32.366,-843.361655,-843.352391,-843.351447,-843.39651,9
147726,COc1c(Cl)csc1C,1.1059,94.99,-0.2287,-0.01688,0.21182,0.117206,34.228,-1166.347351,-1166.337563,-1166.336619,-1166.38308,9
147727,COc1ccncc1Cl,-3.3706,83.69,-0.24521,-0.01952,0.22569,0.111845,28.988,-822.319318,-822.3114,-822.310456,-822.352485,9
147728,COc1cc(N)c(C)s1,0.1616,92.67,-0.17622,0.01993,0.19615,0.143209,36.455,-762.081499,-762.071189,-762.070245,-762.117721,9
147729,COc1cc(N)c(N)s1,-0.1695,89.69,-0.17753,0.01926,0.19679,0.132974,35.718,-778.128037,-778.118307,-778.117363,-778.163024,9
147730,COC1=CCNC(=S)N1,-5.5841,92.08,-0.20434,-0.01206,0.19228,0.135283,30.57,-778.152595,-778.144395,-778.14345,-778.186091,9
147731,COC1=C(C)N[SH]=C1[NH],-0.9274,90.94,-0.19964,-0.02012,0.17952,0.131768,34.677,-778.114805,-778.105216,-778.104272,-778.149532,9
147732,COC1=[SH]N(C)C([NH])=C1,2.3275,90.55,-0.19133,-0.02651,0.16482,0.131577,34.298,-778.106143,-778.096346,-778.095401,-778.141943,9
147733,C#Cc1cc(OC)sn1,-2.5867,90.86,-0.23648,-0.03586,0.20062,0.096423,31.415,-759.642391,-759.633702,-759.632758,-759.676364,9
147734,COC1=CC=NS1(=O)=O,6.0311,73.07,-0.26382,-0.08205,0.18177,0.096716,30.111,-833.888288,-833.879937,-833.878993,-833.921684,9
147735,COC1=CCNS1(=O)=O,-3.5506,73.77,-0.25189,-0.00186,0.25003,0.120489,32.175,-835.082652,-835.073785,-835.07284,-835.116788,9
147736,COC1(C)CNS1(=O)=O,4.3023,75.09,-0.26476,0.03611,0.30087,0.141537,35.711,-836.273051,-836.263178,-836.262234,-836.308138,9
147737,COC1C=CNS1(=O)=O,0.4736,73.67,-0.24758,-0.00912,0.23846,0.119502,32.586,-835.084853,-835.075964,-835.07502,-835.118946,9
147738,COC1C(C)NS1(=O)=O,-3.4654,75.68,-0.25681,0.04091,0.29772,0.1421,35.22,-836.27793,-836.268143,-836.267199,-836.313167,9
147739,COC1CCNS1(=O)=O,2.2798,74.81,-0.25922,0.04889,0.30811,0.143552,33.898,-836.283581,-836.274137,-836.273193,-836.318893,9
147740,COc1cc(N)sc1C,0.9514,93.21,-0.16487,0.02431,0.18918,0.142105,35.653,-762.08067,-762.070527,-762.069583,-762.116717,9
147741,COc1c(C)nsc1C,1.7004,89.83,-0.23534,-0.01989,0.21545,0.142465,35.33,-762.090912,-762.080768,-762.079824,-762.126758,9
147742,COc1cc(N)sc1N,0.8745,89.38,-0.16838,0.01641,0.18479,0.13237,36.165,-778.123856,-778.113766,-778.112822,-778.159447,9
147743,COc1cc(O)c(C)s1,0.0878,88.35,-0.18822,0.01447,0.20269,0.130573,33.335,-781.959643,-781.950426,-781.949482,-781.994399,9
147744,COc1cc(O)sc1C,1.3467,88.16,-0.18417,0.01135,0.19552,0.130691,35.34,-781.958012,-781.947987,-781.947043,-781.993972,9
147745,C=Cc1sccc1OC,-2.3897,99.71,-0.19515,-0.03166,0.16349,0.132144,33.227,-744.825617,-744.8165,-744.815556,-744.860283,9
147746,C#Cc1sccc1OC,2.2581,95.78,-0.20296,-0.03022,0.17274,0.108086,32.618,-743.593577,-743.5847,-743.583755,-743.627667,9
147747,COc1ccsc1C#N,3.4522,88.41,-0.23184,-0.05129,0.18055,0.098233,30.139,-759.698865,-759.690471,-759.689526,-759.732662,9
147748,COc1ccsc1CN,-0.8423,91.07,-0.20222,-0.00559,0.19663,0.144737,34.544,-762.070555,-762.060928,-762.059984,-762.106249,9
147749,COc1ccsc1C=O,5.1353,88.36,-0.22953,-0.05826,0.17127,0.108916,30.849,-780.776751,-780.768117,-780.767172,-780.8108,9
147750,COc1ccsc1CO,-1.5877,87.3,-0.20919,-0.01374,0.19545,0.132109,33.8,-781.951218,-781.941725,-781.940781,-781.986738,9
147751,COc1ccsc1OC,0.25,88.42,-0.18169,0.00676,0.18845,0.131148,33.906,-781.936739,-781.927073,-781.926129,-781.973258,9
147752,C#Cc1cc(OC)ns1,-0.0952,91.39,-0.23342,-0.05133,0.18209,0.096813,31.257,-759.656953,-759.648347,-759.647402,-759.690725,9
147753,COC1=CCS(=O)(=O)C1,-5.3256,77.66,-0.24484,0.01498,0.25982,0.131239,30.933,-819.045946,-819.037924,-819.03698,-819.078671,9
147754,COC1(C)CS(=O)(=O)C1,4.8872,78.45,-0.27452,0.04227,0.31679,0.152812,36.237,-820.227722,-820.218083,-820.217138,-820.262271,9
147755,COC1CCS(=O)(=O)C1,-4.8302,78.81,-0.27178,0.04722,0.319,0.154816,34.429,-820.243632,-820.23427,-820.233326,-820.278925,9
147756,COC1=CCS(=O)(=O)N1,4.967,73.36,-0.22605,0.02746,0.25351,0.11981,32.54,-835.097194,-835.088365,-835.087421,-835.131316,9
147757,COC1CN(C(N)=S)C1,-3.906,93.19,-0.19735,0.00484,0.20219,0.156533,35.441,-779.314139,-779.304118,-779.303174,-779.350448,9
147758,COc1cnccc1Cl,-1.3882,84.02,-0.23897,-0.03132,0.20765,0.11174,29.004,-822.316284,-822.308375,-822.307431,-822.349483,9
147759,COc1cn(C)cc1Cl,3.7577,85.28,-0.19991,0.03357,0.23348,0.13327,33.191,-823.485354,-823.475953,-823.475009,-823.520457,9
147760,COc1cncc(Cl)c1,2.7585,85.16,-0.24019,-0.03353,0.20666,0.111677,29.112,-822.318191,-822.310283,-822.309339,-822.351397,9
147761,C=Cc1ncc(OC)s1,1.7896,97.94,-0.20691,-0.04129,0.16562,0.120719,32.074,-760.87931,-760.870404,-760.869459,-760.91366,9
147762,COc1cnc(CN)s1,-0.1507,88.51,-0.20929,-0.00503,0.20426,0.133371,33.457,-778.130447,-778.121112,-778.120168,-778.165329,9
147763,COC1=CN(C)C([NH])=[SH]1,1.6622,89.64,-0.18461,0.00451,0.18912,0.131809,34.456,-778.123865,-778.113982,-778.113038,-778.159953,9
147764,C#Cc1ncc(OC)s1,-2.3104,94.28,-0.21712,-0.04314,0.17398,0.096555,31.421,-759.644351,-759.635671,-759.634727,-759.678215,9
147765,COC1=CN=CS1(=O)=O,-3.5589,73.53,-0.25259,-0.08511,0.16748,0.095816,30.76,-833.865886,-833.857291,-833.856347,-833.89963,9
147766,COC1CN(C)S1(=O)=O,1.0008,76.54,-0.25041,0.03744,0.28785,0.141855,34.954,-836.270955,-836.260955,-836.26001,-836.30656,9
147767,COC1CNCS1(=O)=O,-0.2638,75.67,-0.23592,0.04573,0.28165,0.143952,33.827,-836.282067,-836.272875,-836.271931,-836.316452,9
147768,COc1c(N)csc1C,1.4638,90.78,-0.19348,0.00668,0.20016,0.143775,36.077,-762.084818,-762.074912,-762.073968,-762.119706,9
147769,COc1c(N)csc1N,-1.2779,87.4,-0.17826,0.01911,0.19737,0.13294,35.968,-778.129177,-778.119447,-778.118503,-778.163632,9
147770,COC1=CNC(=S)NC1,5.506,94.47,-0.19958,-0.01769,0.18189,0.13506,32.695,-778.140826,-778.131634,-778.13069,-778.176176,9
147771,COC1CNC(=S)NC1,6.0067,92.12,-0.19707,0.00898,0.20605,0.159012,33.995,-779.342935,-779.333473,-779.332528,-779.378269,9
147772,COc1c[nH]c(C)c1Cl,-0.1687,84.59,-0.19569,0.03719,0.23288,0.132891,34.053,-823.49626,-823.48658,-823.485636,-823.531736,9
147773,COc1c[nH]c(N)c1Cl,0.0393,80.59,-0.18607,0.04208,0.22815,0.122255,33.679,-839.54163,-839.532223,-839.531278,-839.576243,9
147774,CN=C1NCC(OC)=[SH]1,2.3746,90.82,-0.18031,0.01712,0.19743,0.130958,33.026,-778.117137,-778.107825,-778.106881,-778.15183,9
147775,C[N]C1=[SH]NC=C1OC,1.9428,91.64,-0.17638,-0.01024,0.16614,0.130502,33.167,-778.097072,-778.087631,-778.086687,-778.132167,9
147776,COc1cnncc1Cl,-3.4915,79.95,-0.23886,-0.04912,0.18974,0.099393,28.265,-838.333521,-838.325688,-838.324743,-838.366683,9
147777,COc1cn(N)cc1Cl,3.4672,81.54,-0.20086,0.02929,0.23015,0.122279,32.807,-839.50354,-839.494442,-839.493498,-839.537978,9
147778,COC1[CH][N]NS1(=O)=O,-1.7866,70.25,-0.26785,-0.03798,0.22987,0.107342,31.725,-851.112147,-851.103253,-851.102309,-851.146624,9
147779,COC1CN(N)S1(=O)=O,-1.1353,73.77,-0.25223,0.03564,0.28787,0.131095,34.377,-852.295704,-852.286151,-852.285207,-852.330455,9
147780,COC1CNNS1(=O)=O,0.5778,72.04,-0.24667,0.03804,0.28471,0.132531,32.993,-852.303103,-852.294177,-852.293233,-852.337012,9
147781,COc1c(N)nsc1C,2.2445,86.58,-0.21018,-0.00956,0.20062,0.132383,34.789,-778.145494,-778.135826,-778.134882,-778.180294,9
147782,C=Cc1sncc1OC,1.9421,94.49,-0.21678,-0.05207,0.16471,0.120613,31.986,-760.875058,-760.866105,-760.865161,-760.909719,9
147783,C#Cc1sncc1OC,-2.1659,90.95,-0.22433,-0.05209,0.17224,0.096627,31.287,-759.642593,-759.63394,-759.632996,-759.676568,9
147784,COc1cnsc1CN,-1.4067,86.66,-0.21702,-0.01991,0.19711,0.13343,33.222,-778.124533,-778.115224,-778.11428,-778.15955,9
147785,COC1=CNS(=O)(=O)C1,5.1669,73.24,-0.22719,0.0102,0.23739,0.120084,32.288,-835.089062,-835.080391,-835.079447,-835.122939,9
147786,COC1CNS(=O)(=O)C1,-4.9024,74.29,-0.26319,0.04986,0.31305,0.143619,33.791,-836.288441,-836.279101,-836.278157,-836.323808,9
147787,COc1coc(C)c1Cl,1.0148,80.22,-0.21188,0.01709,0.22897,0.120537,30.359,-843.364499,-843.356055,-843.355111,-843.398328,9
147788,COc1c(O)csc1C,1.266,87.72,-0.19786,0.00509,0.20295,0.130668,31.377,-781.957516,-781.949234,-781.94829,-781.990424,9
147789,C#Cc1cc(OC)cs1,1.7192,96.27,-0.21213,-0.03393,0.1782,0.108188,32.572,-743.595511,-743.58673,-743.585785,-743.629345,9
147790,C=Cc1cscc1OC,-1.3782,96.9,-0.21095,-0.02773,0.18322,0.132199,33.197,-744.825216,-744.816082,-744.815138,-744.860823,9
147791,C#Cc1cscc1OC,-0.3299,93.43,-0.21763,-0.02335,0.19428,0.108189,32.569,-743.594456,-743.585685,-743.584741,-743.628284,9
147792,COc1csc(C#N)c1,-5.6815,88.85,-0.23609,-0.0569,0.17919,0.098091,30.251,-759.699278,-759.690913,-759.689969,-759.732923,9
147793,COc1cscc1C#N,-2.3741,86.64,-0.23763,-0.04559,0.19204,0.098162,30.227,-759.700219,-759.691881,-759.690937,-759.733821,9
147794,COc1cscc1CN,1.1752,89.98,-0.21267,0.00111,0.21378,0.145073,34.468,-762.074676,-762.065283,-762.064339,-762.109388,9
147795,COc1cscc1C=O,4.0791,86.07,-0.23084,-0.05605,0.17479,0.108809,30.989,-780.773968,-780.765366,-780.764422,-780.807897,9
147796,COc1cscc1CO,-0.0388,86.03,-0.21971,-0.00491,0.2148,0.132684,33.471,-781.956064,-781.946961,-781.946017,-781.990442,9
147797,COc1cscc1OC,0.0,87.2,-0.20234,0.00932,0.21166,0.131934,33.534,-781.946494,-781.937289,-781.936344,-781.980946,9
147798,COc1csc(C)c1Cl,-0.9051,95.53,-0.21767,-0.0079,0.20977,0.117337,32.177,-1166.351875,-1166.342955,-1166.342011,-1166.386401,9
147799,COc1csc(C)c1C,0.7888,94.77,-0.20357,0.00611,0.20968,0.154043,34.488,-746.040394,-746.030843,-746.029899,-746.075479,9
147800,COc1csc(C)c1N,1.3259,91.55,-0.17434,0.02104,0.19538,0.142464,35.359,-762.085858,-762.075889,-762.074945,-762.122445,9
147801,COc1csc(C)c1O,-0.2837,87.46,-0.20181,0.0099,0.21171,0.130872,33.219,-781.961155,-781.952104,-781.95116,-781.995134,9
147802,C=Cc1cc(OC)cs1,1.3117,99.29,-0.20379,-0.03542,0.16837,0.132103,33.28,-744.827386,-744.818339,-744.817395,-744.861766,9
147803,C=Cc1nc(OC)cs1,0.7535,94.83,-0.21177,-0.05161,0.16016,0.120574,32.113,-760.887653,-760.878806,-760.877862,-760.921922,9
147804,COc1csc(CN)c1,0.0979,91.16,-0.20446,0.00203,0.20649,0.144945,34.52,-762.074941,-762.065492,-762.064548,-762.109957,9
147805,COc1csc(CN)n1,-0.05,87.05,-0.2165,-0.01917,0.19733,0.133099,33.552,-778.133898,-778.124471,-778.123527,-778.169512,9
147806,COc1csc(C=O)c1,-4.5261,88.67,-0.22858,-0.06662,0.16196,0.108716,30.932,-780.776628,-780.768034,-780.76709,-780.810534,9
147807,COc1csc(CO)c1,-1.7722,87.23,-0.21172,-0.00671,0.20501,0.132304,33.692,-781.954347,-781.945049,-781.944105,-781.989355,9
147808,C#Cc1nc(OC)cs1,-1.2726,92.25,-0.22029,-0.05195,0.16834,0.096631,31.311,-759.651493,-759.642954,-759.64201,-759.685133,9
147809,COc1csc(N)c1C,0.6583,91.42,-0.17268,0.02863,0.20131,0.142017,33.739,-762.08414,-762.07491,-762.073966,-762.118284,9
147810,COc1csc(N)c1N,-1.3702,87.93,-0.18074,0.02121,0.20195,0.132981,35.749,-778.131599,-778.121826,-778.120882,-778.166251,9
147811,C[N]C1=[SH]C=C(OC)N1,3.4678,89.96,-0.18255,0.02033,0.20288,0.131553,34.829,-778.132077,-778.122175,-778.121231,-778.167842,9
147812,COC1=C[SH]=C([NH])N1C,-5.0062,87.35,-0.18141,0.02684,0.20825,0.132211,34.275,-778.128513,-778.118999,-778.118055,-778.163257,9
147813,COc1csc(O)c1C,1.4964,86.71,-0.19445,0.0155,0.20995,0.130642,33.402,-781.961644,-781.952529,-781.951585,-781.995662,9
147814,COc1csc(OC)c1,0.1462,88.07,-0.1958,0.01589,0.21169,0.131408,33.911,-781.946018,-781.936564,-781.93562,-781.981019,9
147815,C=Cc1nscc1OC,3.1811,93.13,-0.21787,-0.04327,0.1746,0.120696,31.946,-760.877502,-760.868717,-760.867773,-760.911715,9
147816,C#Cc1nscc1OC,-0.3447,89.61,-0.22646,-0.04404,0.18242,0.096474,31.315,-759.641926,-759.633359,-759.632415,-759.67567,9
147817,COc1csnc1CN,-0.5787,86.24,-0.22091,-0.01981,0.2011,0.133211,33.393,-778.126787,-778.117466,-778.116521,-778.162067,9
147818,COC1=C([NH])N(C)[SH]=C1,-0.5737,89.22,-0.18458,-0.01861,0.16597,0.131654,32.184,-778.105814,-778.096908,-778.095964,-778.140056,9
147819,COC1CS(=O)(=O)C1C,-4.5877,79.29,-0.2751,0.04252,0.31762,0.153124,35.907,-820.228351,-820.218434,-820.21749,-820.263643,9
147820,COC1=CS(=O)(=O)C=C1,6.0213,77.37,-0.23873,-0.07681,0.16192,0.107554,31.69,-817.82301,-817.814384,-817.81344,-817.856915,9
147821,COC1=CS(=O)(=O)CC1,6.4242,78.93,-0.2431,-0.00504,0.23806,0.131442,33.019,-819.041631,-819.03252,-819.031576,-819.076517,9
147822,COC1C=CS(=O)(=O)C1,5.2102,77.94,-0.27451,-0.03382,0.24069,0.130969,32.883,-819.03055,-819.02154,-819.020596,-819.06527,9
147823,COC1=CS(=O)(=O)C=N1,4.4617,73.98,-0.25134,-0.09587,0.15547,0.095665,30.796,-833.877699,-833.869067,-833.868123,-833.911782,9
147824,COC1=CS(=O)(=O)N=C1,-6.936,73.09,-0.26202,-0.09689,0.16513,0.096356,30.368,-833.883111,-833.87477,-833.873825,-833.916705,9
147825,COC1=CS(=O)(=O)NC1,-6.7876,74.58,-0.24974,-0.00813,0.24161,0.120251,32.318,-835.086172,-835.077245,-835.076301,-835.12068,9
147826,COc1ncccc1Cl,-0.0047,84.56,-0.2329,-0.02923,0.20367,0.111816,29.03,-822.329491,-822.321542,-822.320598,-822.362688,9
147827,C=Cc1cnc(OC)s1,0.4703,96.07,-0.20709,-0.03546,0.17163,0.120619,30.155,-760.888909,-760.880664,-760.87972,-760.922352,9
147828,COc1nc(C)c(C)s1,0.1786,91.72,-0.20698,-0.00062,0.20636,0.142535,33.431,-762.100496,-762.091094,-762.09015,-762.135331,9
147829,C=Cc1csc(OC)n1,1.4727,93.78,-0.21081,-0.0318,0.17901,0.120296,32.327,-760.885439,-760.87637,-760.875425,-760.920577,9
147830,COc1ncc(Cl)cn1,-0.5959,80.85,-0.24913,-0.05212,0.19701,0.100047,28.049,-838.382062,-838.374226,-838.373282,-838.415283,9
147831,COc1ncc(CN)s1,-0.2895,87.9,-0.21763,-0.00535,0.21228,0.133356,33.475,-778.137383,-778.127835,-778.126891,-778.172862,9
147832,COc1nc(C)c(N)s1,0.5386,88.49,-0.19718,0.00684,0.20402,0.131778,35.244,-778.143634,-778.133675,-778.132731,-778.178883,9
147833,C=Cc1nsc(OC)n1,2.4574,88.8,-0.23465,-0.04521,0.18944,0.109171,30.89,-776.943976,-776.935261,-776.934317,-776.978204,9
147834,COc1nc(CN)cs1,1.5209,87.33,-0.21914,-0.00347,0.21567,0.133215,33.541,-778.136427,-778.127043,-778.126099,-778.171494,9
147835,C#Cc1csc(OC)n1,-2.0096,90.88,-0.22077,-0.02743,0.19334,0.096441,31.562,-759.652133,-759.643442,-759.642498,-759.68603,9
147836,C#Cc1cnc(OC)s1,0.9793,93.09,-0.21705,-0.03398,0.18307,0.096853,31.406,-759.659721,-759.650979,-759.650035,-759.69366,9
147837,COC1=NC=CS1(=O)=O,2.6409,73.1,-0.26019,-0.07534,0.18485,0.096312,30.557,-833.885503,-833.876934,-833.875989,-833.919263,9
147838,COc1nc(C)sc1C,0.3253,92.5,-0.19978,-0.01477,0.18501,0.142575,33.363,-762.10438,-762.094901,-762.093956,-762.139595,9
147839,COc1nc(C)sc1N,0.3806,89.36,-0.18465,-0.01016,0.17449,0.131696,35.184,-778.146169,-778.135986,-778.135042,-778.182668,9
147840,COc1ncncc1Cl,-1.7715,79.54,-0.25526,-0.0393,0.21596,0.1003,27.954,-838.381508,-838.373673,-838.372728,-838.414695,9
147841,COc1nc(N)c(C)s1,0.0028,88.35,-0.18547,0.00657,0.19204,0.132253,35.057,-778.150946,-778.141085,-778.140141,-778.186026,9
147842,C#Cc1nsc(OC)n1,2.9535,86.0,-0.24708,-0.04578,0.2013,0.085048,30.176,-775.705727,-775.697273,-775.696329,-775.73942,9
147843,COC1=NC=NS1(=O)=O,-5.0597,68.63,-0.2955,-0.09262,0.20288,0.085326,29.042,-849.953313,-849.945033,-849.944089,-849.986837,9
147844,COc1nc(N)sc1C,1.583,89.14,-0.17602,0.01343,0.18945,0.131219,34.087,-778.1551,-778.145382,-778.144438,-778.190567,9
147845,C=Cc1scnc1OC,-0.6636,95.51,-0.20338,-0.04453,0.15885,0.120684,32.046,-760.888415,-760.879445,-760.878501,-760.922975,9
147846,C#Cc1scnc1OC,-0.6719,91.58,-0.2111,-0.04473,0.16637,0.096604,31.442,-759.655744,-759.646992,-759.646048,-759.68984,9
147847,COc1ncsc1CN,0.7885,87.0,-0.2104,-0.02319,0.18721,0.133221,33.413,-778.133223,-778.123684,-778.12274,-778.168955,9
147848,CO[C]1[N]CS(=O)(=O)N1,3.9817,69.94,-0.26475,0.01628,0.28103,0.10855,31.429,-851.168189,-851.15945,-851.158506,-851.202257,9
147849,COc1[nH]cc(C)c1Cl,2.9668,84.47,-0.18424,0.04837,0.23261,0.132593,32.272,-823.492782,-823.483885,-823.48294,-823.526706,9
147850,COc1[nH]c(C)cc1Cl,-3.2357,85.72,-0.18036,0.04732,0.22768,0.132612,32.09,-823.493645,-823.484784,-823.48384,-823.527689,9
147851,COc1[nH]cc(Cl)c1C,-4.1063,84.67,-0.18595,0.04709,0.23304,0.132528,32.298,-823.494169,-823.485205,-823.484261,-823.528387,9
147852,COc1[nH]cc(Cl)c1N,3.6329,81.26,-0.15522,0.04742,0.20264,0.119987,31.863,-839.532238,-839.523235,-839.522291,-839.566496,9
147853,COc1[nH]cc(N)c1Cl,-1.8258,80.62,-0.16373,0.04982,0.21355,0.120087,31.761,-839.534788,-839.525794,-839.52485,-839.569596,9
147854,COc1[nH]c(N)cc1Cl,4.9024,81.24,-0.1524,0.04989,0.20229,0.119649,29.839,-839.531226,-839.522888,-839.521944,-839.564922,9
147855,COC1=C(C)[SH]=C([NH])N1,4.3105,88.94,-0.18824,0.01784,0.20608,0.131513,35.139,-778.132571,-778.122722,-778.121778,-778.167834,9
147856,COc1[nH]nc(C)c1Cl,3.4054,80.17,-0.21348,0.03192,0.2454,0.12164,32.649,-839.538512,-839.529123,-839.528179,-839.57363,9
147857,COc1nnccc1Cl,0.8427,80.41,-0.24223,-0.05628,0.18595,0.09934,28.311,-838.343463,-838.335601,-838.334657,-838.37664,9
147858,COc1nn(C)cc1Cl,3.1436,81.43,-0.21445,0.01489,0.22934,0.121863,29.772,-839.536942,-839.528538,-839.527594,-839.570892,9
147859,C=Cc1nnc(OC)s1,-0.5984,91.64,-0.23123,-0.05123,0.18,0.108657,31.216,-776.920653,-776.911787,-776.910843,-776.95518,9
147860,C#Cc1nnc(OC)s1,-0.936,88.78,-0.24296,-0.05378,0.18918,0.0846,30.461,-775.685477,-775.676917,-775.675973,-775.719273,9
147861,COC1=NN=CS1(=O)=O,-2.2146,69.46,-0.27505,-0.09552,0.17953,0.083603,30.089,-849.903399,-849.894827,-849.893883,-849.937212,9
147862,COc1n[nH]c(C)c1Cl,-1.195,80.11,-0.21789,0.02215,0.24004,0.12171,30.559,-839.546566,-839.537953,-839.537009,-839.580569,9
147863,C=Cc1snnc1OC,0.1194,91.29,-0.22621,-0.07194,0.15427,0.108275,31.325,-776.910285,-776.901398,-776.900454,-776.944827,9
147864,C#Cc1snnc1OC,-0.1177,87.73,-0.23416,-0.07406,0.1601,0.084299,30.589,-775.676821,-775.668226,-775.667281,-775.710784,9
147865,CO[C]1CS(=O)(=O)N[N]1,-4.044,70.5,-0.244,-0.00789,0.23611,0.108152,31.537,-851.133865,-851.12524,-851.124296,-851.167661,9
147866,C=Cc1csnc1OC,-0.6369,92.81,-0.219,-0.04057,0.17843,0.120763,31.944,-760.887699,-760.878767,-760.877823,-760.922552,9
147867,C#Cc1csnc1OC,0.5876,89.35,-0.22695,-0.03808,0.18887,0.096801,31.266,-759.656146,-759.647565,-759.646621,-759.689877,9
147868,COc1nscc1CN,-1.1931,85.89,-0.22146,-0.01139,0.21007,0.133566,33.24,-778.138475,-778.129213,-778.128269,-778.17327,9
147869,COc1nsc(C)c1C,-0.7619,90.48,-0.2194,-0.01039,0.20901,0.142725,33.205,-762.10434,-762.094973,-762.094029,-762.139239,9
147870,COc1nsc(C)c1N,-0.2604,87.54,-0.18472,0.00358,0.1883,0.131077,32.11,-778.149022,-778.140129,-778.139185,-778.182967,9
147871,C=Cc1nc(OC)ns1,0.9759,88.83,-0.23561,-0.06721,0.1684,0.109249,30.816,-776.949671,-776.940957,-776.940013,-776.984043,9
147872,C#Cc1nc(OC)ns1,0.4768,86.79,-0.24429,-0.06866,0.17563,0.085312,29.977,-775.713263,-775.704887,-775.703943,-775.746856,9
147873,COc1nsc(N)c1C,-2.2581,87.36,-0.20195,0.01324,0.21519,0.131104,34.08,-778.15146,-778.141697,-778.140753,-778.187316,9
147874,C=Cc1nsnc1OC,-1.1132,89.02,-0.22741,-0.05928,0.16813,0.109275,30.757,-776.941469,-776.932829,-776.931885,-776.975604,9
147875,C#Cc1nsnc1OC,-0.2454,85.5,-0.23708,-0.0615,0.17558,0.085138,30.061,-775.705362,-775.696977,-775.696033,-775.738995,9
147876,COC1=NS(=O)(=O)C=C1,-6.3095,72.73,-0.27559,-0.09086,0.18473,0.096695,30.117,-833.895323,-833.887052,-833.886108,-833.92872,9
147877,COC1=NS(=O)(=O)C=N1,-4.8227,69.01,-0.29015,-0.10808,0.18207,0.084914,29.186,-849.951145,-849.942887,-849.941943,-849.98472,9
147878,COC1=NS(=O)(=O)CN1,7.1945,70.26,-0.25429,0.00992,0.26421,0.108269,29.765,-851.163876,-851.155541,-851.154596,-851.197862,9
147879,COC1=NS(=O)(=O)N=C1,7.4048,68.42,-0.2968,-0.11208,0.18472,0.085164,29.118,-849.951673,-849.943556,-849.942612,-849.984959,9
147881,COc1oc(C)cc1Cl,-2.8035,81.88,-0.19282,0.02519,0.21801,0.120353,30.463,-843.369068,-843.360551,-843.359607,-843.402945,9
147882,COc1occ(Cl)c1C,-2.3942,80.77,-0.19924,0.02421,0.22345,0.120345,30.6,-843.36754,-843.358951,-843.358007,-843.401548,9
147883,COc1scc2c1CC2,0.3958,93.22,-0.19755,0.00593,0.20348,0.133101,31.751,-744.788299,-744.779752,-744.778808,-744.822195,9
147884,COc1scc2c1NC2,0.6666,89.47,-0.1673,0.01714,0.18444,0.120646,28.324,-760.811414,-760.803978,-760.803034,-760.843614,9
147885,COc1scc2c1OC2,-0.1808,84.87,-0.19353,0.00176,0.19529,0.109147,28.322,-780.692817,-780.685358,-780.684413,-780.725049,9
147886,COc1scc2c1CN2,-0.6762,89.27,-0.17852,0.02338,0.2019,0.120843,30.312,-760.81837,-760.810112,-760.809168,-760.852037,9
147887,COc1scc2c1CO2,1.9804,84.39,-0.20194,0.00882,0.21076,0.109385,30.28,-780.699468,-780.69121,-780.690266,-780.733026,9
147888,C=Cc1ccsc1OC,1.4995,98.74,-0.19462,-0.00825,0.18637,0.131936,33.451,-744.822218,-744.812974,-744.812029,-744.857249,9
147889,C#Cc1ccsc1OC,-1.681,94.06,-0.20161,-0.00988,0.19173,0.10786,32.842,-743.590911,-743.581929,-743.580985,-743.625187,9
147890,COc1sccc1C#N,5.1631,87.25,-0.22779,-0.0301,0.19769,0.097889,30.446,-759.698012,-759.689477,-759.688533,-759.732036,9
147891,COc1sccc1CN,0.7065,91.08,-0.19729,0.01016,0.20745,0.144563,34.75,-762.070391,-762.060684,-762.059739,-762.106273,9
147892,COc1sccc1C=O,-4.651,87.52,-0.22363,-0.04007,0.18356,0.108597,31.187,-780.772996,-780.764228,-780.763284,-780.807274,9
147893,COc1sccc1CO,2.2561,87.15,-0.20484,0.00306,0.2079,0.131898,33.983,-781.950221,-781.940654,-781.93971,-781.98605,9
147894,COc1scc(C)c1Cl,1.2895,95.93,-0.20558,5e-05,0.20563,0.117251,34.348,-1166.347267,-1166.337487,-1166.336542,-1166.383091,9
147895,COc1sc(C)cc1Cl,-1.5927,97.2,-0.20135,-0.00283,0.19852,0.117227,34.316,-1166.346208,-1166.336307,-1166.335362,-1166.382617,9
147896,COc1scc(C)c1C,-0.4353,95.33,-0.19313,0.01569,0.20882,0.154046,36.606,-746.036058,-746.025719,-746.024775,-746.072417,9
147897,COc1sc(C)cc1C,0.1326,96.57,-0.18848,0.01334,0.20182,0.153955,34.596,-746.03573,-746.026112,-746.025167,-746.070645,9
147898,COc1scc(C)c1N,0.096,91.9,-0.18592,0.00988,0.1958,0.143501,36.169,-762.08116,-762.071141,-762.070196,-762.116595,9
147899,COc1sc(C)cc1N,-0.0603,92.42,-0.18462,0.00633,0.19095,0.143446,36.176,-762.081263,-762.071102,-762.070157,-762.117065,9
147900,COc1scc(C)c1O,0.9906,88.22,-0.18254,0.01199,0.19453,0.130167,33.714,-781.954552,-781.945191,-781.944247,-781.988953,9
147901,COc1sc(C)cc1O,-1.3367,88.99,-0.17809,0.00937,0.18746,0.130281,33.632,-781.953402,-781.944023,-781.943078,-781.987875,9
147902,COc1scc(Cl)c1C,2.6176,96.22,-0.20757,-0.00238,0.20519,0.117099,34.425,-1166.348756,-1166.338867,-1166.337923,-1166.385139,9
147903,COc1scc(N)c1C,-0.8229,91.78,-0.1719,0.02826,0.20016,0.142279,35.625,-762.081473,-762.071522,-762.070578,-762.116988,9
147904,COc1sc(C)nc1C,1.0498,92.85,-0.20017,-0.00328,0.19689,0.142236,33.628,-762.095686,-762.086225,-762.085281,-762.130557,9
147905,COc1scc(N)c1N,0.502,88.29,-0.18826,0.01613,0.20439,0.133084,35.641,-778.129463,-778.119696,-778.118752,-778.164703,9
147906,COc1sc(C)nc1N,-0.9651,88.97,-0.18689,-0.00911,0.17778,0.131748,35.234,-778.143325,-778.133317,-778.132373,-778.179128,9
147907,COc1scc(O)c1C,-0.3745,87.61,-0.19211,0.01818,0.21029,0.130746,35.388,-781.961578,-781.951543,-781.950599,-781.998316,9
147908,C=Cc1ncsc1OC,-3.008,95.26,-0.20133,-0.01718,0.18415,0.12045,32.217,-760.878351,-760.869322,-760.868378,-760.913563,9
147909,C#Cc1ncsc1OC,3.0266,90.37,-0.21116,-0.02354,0.18762,0.096199,31.671,-759.642899,-759.634086,-759.633142,-759.67724,9
147910,COc1scnc1CN,1.0372,86.82,-0.22283,-0.01873,0.2041,0.132969,33.527,-778.125966,-778.116375,-778.115431,-778.162473,9
147911,COc1sc(N)cc1C,-1.3775,92.9,-0.15786,0.01966,0.17752,0.141366,32.036,-762.075077,-762.066319,-762.065374,-762.108867,9
147912,COc1sc(N)cc1N,-0.6114,89.06,-0.17018,0.01918,0.18936,0.132489,36.159,-778.125008,-778.115005,-778.114061,-778.160233,9
147913,COc1sc(N)nc1C,-0.347,89.02,-0.1952,0.00424,0.19944,0.131866,35.295,-778.146878,-778.137006,-778.136062,-778.182114,9
147914,COC1=C(C)NC([NH])=[SH]1,-2.6523,90.11,-0.1846,0.00666,0.19126,0.131662,35.277,-778.135531,-778.12564,-778.124696,-778.17087,9
147915,COc1sc(O)cc1C,0.4439,88.06,-0.19495,0.00408,0.19903,0.130402,35.559,-781.954946,-781.944821,-781.943877,-781.990726,9
147916,COc1snc2c1CC2,1.345,88.72,-0.22776,-0.01289,0.21487,0.121774,30.494,-760.84283,-760.834554,-760.83361,-760.876226,9
147917,COc1snc2c1NC2,0.3178,85.22,-0.18404,-0.00334,0.1807,0.109212,29.141,-776.862928,-776.854834,-776.85389,-776.896661,9
147918,COc1snc2c1CN2,0.1885,84.68,-0.20176,0.00611,0.20787,0.109697,28.86,-776.878887,-776.87092,-776.869976,-776.912115,9
147919,C=Cc1cnsc1OC,-1.3222,93.52,-0.21508,-0.02054,0.19454,0.120624,32.086,-760.875567,-760.866555,-760.86561,-760.910236,9
147920,C#Cc1cnsc1OC,0.9902,89.25,-0.22384,-0.02577,0.19807,0.096575,31.432,-759.644376,-759.635652,-759.634707,-759.678363,9
147921,COc1sncc1CN,0.6537,86.4,-0.2242,-0.0085,0.2157,0.133349,33.346,-778.12454,-778.115109,-778.114165,-778.159898,9
147922,COc1snc(C)c1C,1.5985,90.97,-0.22127,-0.0024,0.21887,0.142632,35.335,-762.093777,-762.083672,-762.082728,-762.129516,9
147923,COc1snc(C)c1N,1.7267,87.99,-0.19503,-0.00123,0.1938,0.131942,35.063,-778.137635,-778.127741,-778.126797,-778.172912,9
147924,COc1snc(N)c1C,-0.2227,87.51,-0.19717,0.01394,0.21111,0.13131,33.904,-778.146537,-778.136974,-778.13603,-778.181486,9
147925,C=Cc1nnsc1OC,-2.9409,91.49,-0.22158,-0.04256,0.17902,0.108066,31.644,-776.904653,-776.895699,-776.894755,-776.939101,9
147926,C#Cc1nnsc1OC,2.2642,87.13,-0.2329,-0.0493,0.1836,0.083863,31.011,-775.669325,-775.660596,-775.659652,-775.703339,9
147927,COCc1ccc(C)s1,-0.4118,95.68,-0.21258,-0.00237,0.21021,0.15474,33.14,-746.029632,-746.020429,-746.019485,-746.06447,9
147928,COCc1cc(C)cs1,-0.0757,95.8,-0.2199,-0.00428,0.21562,0.154852,35.062,-746.030846,-746.02091,-746.019966,-746.067187,9
147929,COCc1cc(Cl)c[nH]1,-3.899,85.44,-0.2067,0.02949,0.23619,0.134,32.327,-823.492398,-823.483286,-823.482342,-823.527649,9
147930,COCc1cc(Cl)co1,-1.9039,81.83,-0.23085,-0.00281,0.22804,0.121263,30.984,-843.356567,-843.347676,-843.346732,-843.391907,9
147931,COCc1cc(Cl)cs1,2.2986,96.52,-0.23106,-0.02062,0.21044,0.118012,32.832,-1166.342563,-1166.333203,-1166.332259,-1166.378684,9
147932,COCc1ccc(N)s1,-0.4856,93.14,-0.1879,0.00781,0.19571,0.143901,35.021,-762.073437,-762.063544,-762.0626,-762.110251,9
147933,COCc1cc(C)ns1,1.7807,91.07,-0.24171,-0.01833,0.22338,0.143151,33.982,-762.085933,-762.076145,-762.0752,-762.122182,9
147934,COCc1ccc(O)s1,0.7877,87.87,-0.20163,0.00219,0.20382,0.13119,34.102,-781.949035,-781.93921,-781.938265,-781.985557,9
147935,COCc1cc(C)sn1,0.484,90.78,-0.24395,-0.02256,0.22139,0.143206,34.0,-762.085583,-762.075744,-762.074799,-762.122201,9
147936,COCc1cc(N)cs1,-0.3495,92.38,-0.19222,9e-05,0.19231,0.144185,34.894,-762.076944,-762.067285,-762.066341,-762.112604,9
147937,COCc1cc(N)ns1,0.5169,87.47,-0.19776,-0.00461,0.19315,0.131586,30.662,-778.137622,-778.129235,-778.12829,-778.171446,9
147938,COCC1=CC([NH])=[SH]N1,4.2115,91.17,-0.20224,-0.0207,0.18154,0.132436,33.504,-778.111192,-778.101898,-778.100954,-778.146275,9
147939,COCc1cc(O)cs1,0.0491,87.66,-0.20744,-0.00443,0.20301,0.131734,33.757,-781.954762,-781.945383,-781.944439,-781.990123,9
147940,COCC1CCS1(=O)=O,2.6713,79.72,-0.26883,0.04603,0.31486,0.153998,34.961,-820.225,-820.215138,-820.214193,-820.260983,9
147941,COCc1ccsc1C,1.3402,94.25,-0.21478,-0.00326,0.21152,0.154593,31.16,-746.028784,-746.020427,-746.019483,-746.062504,9
147942,COCc1ccsc1N,1.7986,91.32,-0.18557,0.00847,0.19404,0.144488,34.769,-762.078015,-762.06854,-762.067595,-762.11286,9
147943,COCc1ccsc1O,0.0246,86.66,-0.20054,0.00593,0.20647,0.130994,32.244,-781.95006,-781.941021,-781.940077,-781.984946,9
147944,COCC1CN1C(N)=S,4.2788,93.33,-0.20678,-0.01809,0.18869,0.15556,36.207,-779.297623,-779.287277,-779.286332,-779.334585,9
147945,COCc1cnc(C)s1,1.038,91.46,-0.22923,-0.01713,0.2121,0.143151,34.105,-762.088253,-762.078227,-762.077283,-762.12578,9
147946,COCc1cnc(N)s1,0.6673,88.33,-0.19466,0.00928,0.20394,0.131678,32.821,-778.13872,-778.129264,-778.12832,-778.175613,9
147947,COC=C1CNC(=S)N1,-5.6542,99.39,-0.19861,-0.00914,0.18947,0.133874,33.452,-778.142549,-778.132969,-778.132024,-778.178402,9
147948,COCC1CNC(=S)N1,-5.3512,91.45,-0.20099,0.00407,0.20506,0.158435,33.982,-779.341992,-779.332486,-779.331542,-779.377562,9
147949,COCc1c[nH]cc1Cl,0.3307,83.15,-0.21031,0.037,0.24731,0.133824,32.553,-823.48966,-823.480437,-823.479493,-823.525295,9
147950,COCC1=CNC([NH])=[SH]1,3.163,89.47,-0.19012,0.00926,0.19938,0.132458,33.878,-778.129107,-778.119505,-778.118561,-778.16498,9
147951,COCC1=CN[SH]=C1[NH],-0.0846,89.32,-0.19063,-0.01901,0.17162,0.131499,32.366,-778.107552,-778.098356,-778.097412,-778.142875,9
147952,COCC1CNS1(=O)=O,3.0997,75.34,-0.26726,0.04315,0.31041,0.142965,34.147,-836.271849,-836.262178,-836.261233,-836.307523,9
147953,COCc1cnsc1C,2.229,89.61,-0.24213,-0.02366,0.21847,0.143127,29.916,-762.081122,-762.072948,-762.072004,-762.114781,9
147954,COCc1cocc1Cl,-1.2443,78.75,-0.22873,0.00948,0.23821,0.121365,31.039,-843.354912,-843.345998,-843.345054,-843.390233,9
147955,COCc1cscc1Cl,-1.1849,94.53,-0.2362,-0.01575,0.22045,0.117994,32.855,-1166.343272,-1166.333946,-1166.333002,-1166.379138,9
147956,COCc1cscc1C,1.2636,93.99,-0.22277,0.0026,0.22537,0.154888,35.059,-746.030849,-746.021033,-746.020089,-746.066651,9
147957,COCc1cscc1N,-1.2136,90.84,-0.19738,0.0077,0.20508,0.144134,34.865,-762.077074,-762.067442,-762.066498,-762.112499,9
147958,COCc1cscc1O,0.1514,86.57,-0.21163,0.00286,0.21449,0.131631,33.846,-781.955982,-781.946549,-781.945605,-781.991408,9
147959,COCc1csc(C)c1,0.6518,95.11,-0.21615,0.00238,0.21853,0.15451,33.194,-746.030548,-746.021264,-746.02032,-746.066289,9
147960,COCc1csc(C)n1,-0.3411,91.07,-0.22877,-0.01342,0.21535,0.142953,32.174,-762.092406,-762.083353,-762.082409,-762.12756,9
147961,COCc1csc(N)c1,-0.8211,91.88,-0.17775,0.02408,0.20183,0.14252,34.475,-762.074105,-762.064348,-762.063404,-762.110116,9
147962,COCc1csc(N)n1,-0.4963,87.92,-0.20356,0.00444,0.208,0.132512,34.055,-778.144081,-778.134583,-778.133639,-778.179399,9
147963,COCC1=C[SH]=C([NH])N1,4.9496,88.74,-0.18933,0.01887,0.2082,0.131772,34.154,-778.124617,-778.114948,-778.114003,-778.160549,9
147964,COCc1csc(O)c1,-1.347,87.0,-0.20304,0.0113,0.21434,0.131245,34.044,-781.951517,-781.941946,-781.941002,-781.987268,9
147965,COCc1csnc1C,3.1497,89.76,-0.23913,-0.02053,0.2186,0.142999,31.985,-762.083921,-762.074963,-762.074019,-762.118906,9
147966,COCc1csnc1N,-3.4932,86.53,-0.20206,-0.00405,0.19801,0.13172,32.577,-778.136794,-778.127612,-778.126668,-778.172048,9
147967,COCC1CS(=O)(=O)C1,-5.1504,79.79,-0.27499,0.04879,0.32378,0.153689,34.981,-820.224266,-820.214473,-820.213528,-820.26066,9
147968,COCC1CS(=O)(=O)N1,4.7439,75.0,-0.26812,0.04552,0.31364,0.142689,34.199,-836.273435,-836.263907,-836.262962,-836.308838,9
147969,COCc1ncc(C)s1,-0.3854,91.63,-0.22819,-0.01554,0.21265,0.143466,33.965,-762.089691,-762.0799,-762.078956,-762.125836,9
147970,COCc1nc(C)cs1,0.6547,91.25,-0.22748,-0.01318,0.2143,0.143175,34.1,-762.092009,-762.082205,-762.081261,-762.128534,9
147971,COCc1ncc(N)s1,0.4396,89.21,-0.20021,-0.00636,0.19385,0.132428,33.966,-778.133105,-778.12346,-778.122516,-778.168895,9
147972,COCc1nc(C)ns1,2.2008,86.43,-0.25594,-0.0308,0.22514,0.131521,32.961,-778.150002,-778.140339,-778.139395,-778.186603,9
147973,COCc1nc(N)cs1,-0.1379,87.88,-0.19589,-0.01013,0.18576,0.132556,33.891,-778.14136,-778.131832,-778.130888,-778.177136,9
147974,COCC1NCS1(=O)=O,2.2186,76.71,-0.26472,0.03491,0.29963,0.142303,34.57,-836.258336,-836.248469,-836.247525,-836.294325,9
147975,COCc1ncsc1C,-0.7175,90.21,-0.23323,-0.02209,0.21114,0.143559,33.901,-762.086799,-762.077109,-762.076164,-762.122729,9
147976,COCc1ncsc1N,-1.438,87.5,-0.19844,-0.00737,0.19107,0.132995,33.608,-778.135102,-778.125812,-778.124868,-778.169909,9
147977,COCc1[nH]ccc1Cl,-2.9424,83.61,-0.20292,0.03954,0.24246,0.133893,30.354,-823.492645,-823.48432,-823.483376,-823.526654,9
147978,COCc1[nH]ncc1Cl,3.3136,79.22,-0.23244,0.0166,0.24904,0.122706,28.87,-839.533083,-839.524994,-839.524049,-839.567011,9
147979,COCc1nnc(C)s1,-1.5463,87.33,-0.25755,-0.03084,0.22671,0.131264,33.166,-778.123944,-778.114289,-778.113345,-778.159999,9
147980,COCc1nnsc1C,-2.6019,86.39,-0.25408,-0.05066,0.20342,0.131173,33.238,-778.112669,-778.103043,-778.102099,-778.148438,9
147981,COCc1nscc1C,0.1272,90.2,-0.23818,-0.02112,0.21706,0.142813,31.99,-762.078197,-762.069213,-762.068269,-762.113361,9
147982,COCc1nscc1N,-0.364,87.1,-0.1976,-0.00926,0.18834,0.131091,32.981,-778.123507,-778.114154,-778.11321,-778.159096,9
147983,COCc1nsc(C)n1,1.0762,86.64,-0.25299,-0.03302,0.21997,0.131227,32.996,-778.144993,-778.135161,-778.134216,-778.18378,9
147984,COCc1nsnc1C,-1.987,85.71,-0.24976,-0.0418,0.20796,0.13115,30.9,-778.13614,-778.127444,-778.1265,-778.170529,9
147985,COCc1occc1Cl,-0.2739,80.62,-0.23081,-0.00262,0.22819,0.121326,30.939,-843.356705,-843.347842,-843.346898,-843.392068,9
147986,COCc1sccc1Cl,-0.915,94.82,-0.22772,-0.01435,0.21337,0.117846,30.889,-1166.342829,-1166.334241,-1166.333297,-1166.377507,9
147987,COCc1sccc1C,-0.3069,94.84,-0.21841,-0.003,0.21541,0.15483,35.048,-746.029312,-746.019359,-746.018415,-746.065771,9
147988,COCc1sccc1N,1.0169,91.33,-0.19067,-0.00038,0.19029,0.144781,34.522,-762.079188,-762.069761,-762.068816,-762.114061,9
147989,COCc1sccc1O,-1.1778,87.38,-0.20853,-0.00658,0.20195,0.131612,33.828,-781.954114,-781.944586,-781.943641,-781.989952,9
147990,COCc1scnc1C,-1.9227,90.61,-0.23312,-0.01928,0.21384,0.143446,33.875,-762.087109,-762.077393,-762.076448,-762.123218,9
147991,COCc1scnc1N,1.9118,87.03,-0.19842,-0.01717,0.18125,0.133332,33.301,-778.139791,-778.130558,-778.129614,-778.174643,9
147992,COCc1sncc1C,1.9592,89.8,-0.23868,-0.01762,0.22106,0.143,31.921,-762.08208,-762.07293,-762.071986,-762.119806,9
147993,COCc1sncc1N,1.7818,86.95,-0.20738,-0.01602,0.19136,0.132539,33.626,-778.127582,-778.118028,-778.117084,-778.163353,9
147994,COCc1snnc1C,3.9816,86.44,-0.2486,-0.0429,0.2057,0.130548,29.358,-778.112698,-778.10455,-778.103606,-778.146432,9
147995,COC=Cc1cccs1,1.1135,103.63,-0.18883,-0.02476,0.16407,0.132064,32.853,-744.828915,-744.819582,-744.818638,-744.865543,9
147996,C=C(OC)c1cccs1,0.7915,95.32,-0.20734,-0.02979,0.17755,0.132491,32.665,-744.830496,-744.821691,-744.820747,-744.865711,9
147997,COC(C)c1cccs1,-0.9211,92.95,-0.22168,-0.00431,0.21737,0.155213,34.778,-746.027082,-746.017486,-746.016542,-746.063012,9
147998,COCCc1cccs1,-0.5231,93.32,-0.22373,-0.00618,0.21755,0.155736,31.983,-746.025459,-746.016779,-746.015835,-746.059871,9
147999,COC=Cc1ccns1,-3.4981,98.36,-0.21103,-0.04296,0.16807,0.120642,31.567,-760.881586,-760.872462,-760.871517,-760.917745,9
148000,C=C(OC)c1ccns1,3.4,90.09,-0.22886,-0.04949,0.17937,0.120942,31.421,-760.881611,-760.872986,-760.872042,-760.916826,9
148001,COC(C)c1ccns1,2.9722,88.55,-0.25,-0.02229,0.22771,0.143651,33.53,-762.081106,-762.071691,-762.070747,-762.116827,9
148002,COCCc1ccns1,2.0969,88.92,-0.25634,-0.02897,0.22737,0.144352,32.657,-762.079043,-762.06966,-762.068716,-762.115824,9
148003,COC=Cc1ccsc1,1.8861,102.4,-0.19267,-0.01001,0.18266,0.132149,32.817,-744.827579,-744.818281,-744.817337,-744.864039,9
148004,C=C(OC)c1ccsc1,-1.209,95.09,-0.21152,-0.01644,0.19508,0.13256,32.652,-744.831104,-744.822368,-744.821424,-744.865922,9
148005,COC(C)c1ccsc1,1.3814,92.95,-0.22624,-0.00209,0.22415,0.155249,34.752,-746.028403,-746.018889,-746.017945,-746.06389,9
148006,COCCc1ccsc1,0.56,93.09,-0.22931,-0.0042,0.22511,0.155753,33.953,-746.02577,-746.016243,-746.015299,-746.0624,9
148007,COC=Cc1ccsn1,2.3126,98.26,-0.20706,-0.02798,0.17908,0.120568,31.593,-760.881531,-760.872481,-760.871536,-760.917415,9
148008,C=C(OC)c1ccsn1,0.4763,90.82,-0.22211,-0.03566,0.18645,0.120822,31.465,-760.879231,-760.870711,-760.869767,-760.913698,9
148009,COC(C)c1ccsn1,1.1543,88.72,-0.24792,-0.02612,0.2218,0.143543,33.613,-762.082689,-762.073312,-762.072368,-762.118658,9
148010,COCCc1ccsn1,-0.0734,89.34,-0.25236,-0.02906,0.2233,0.144122,32.747,-762.080919,-762.071568,-762.070624,-762.117831,9
148011,COC=Cc1cncs1,-2.998,98.86,-0.2019,-0.03719,0.16471,0.12065,31.667,-760.884283,-760.87516,-760.874216,-760.920361,9
148012,C=C(OC)c1cncs1,1.8817,90.46,-0.22152,-0.04288,0.17864,0.121036,31.504,-760.884867,-760.876245,-760.875301,-760.919545,9
148013,COC(C)c1cncs1,-1.8766,88.59,-0.23923,-0.02142,0.21781,0.143759,33.62,-762.082121,-762.072688,-762.071743,-762.117872,9
148014,COCCc1cncs1,-1.3017,89.05,-0.24207,-0.02345,0.21862,0.14437,32.776,-762.080796,-762.071386,-762.070441,-762.117492,9
148015,COC=Cc1cnns1,-5.7362,95.38,-0.22415,-0.06201,0.16214,0.108273,31.03,-776.910702,-776.901651,-776.900707,-776.946456,9
148016,C=C(OC)c1cnns1,-4.7859,86.6,-0.24223,-0.06979,0.17244,0.108542,30.867,-776.909288,-776.900728,-776.899784,-776.94389,9
148017,COC(C)c1cnns1,4.9734,84.91,-0.25071,-0.0474,0.20331,0.131322,32.887,-778.108527,-778.099171,-778.098226,-778.144411,9
148018,COCCc1cnns1,-4.0097,85.43,-0.25765,-0.0539,0.20375,0.131842,32.172,-778.106,-778.096626,-778.095682,-778.143046,9
148019,COC=Cc1cnsc1,3.2196,97.62,-0.20445,-0.02674,0.17771,0.120573,31.572,-760.878592,-760.86946,-760.868516,-760.914947,9
148020,C=C(OC)c1cnsc1,3.1827,90.44,-0.22284,-0.03369,0.18915,0.120982,31.416,-760.881931,-760.873383,-760.872439,-760.916557,9
148021,COC(C)c1cnsc1,3.3279,88.41,-0.24647,-0.02424,0.22223,0.143708,33.488,-762.079579,-762.070252,-762.069307,-762.115035,9
148022,COCCc1cnsc1,-2.6785,88.63,-0.24908,-0.02684,0.22224,0.144162,32.691,-762.076913,-762.067542,-762.066598,-762.114945,9
148023,COC=Cc1cnsn1,-3.8473,93.82,-0.21745,-0.04763,0.16982,0.109051,30.389,-776.934605,-776.925724,-776.92478,-776.970365,9
148024,C=C(OC)c1cnsn1,-2.5814,86.6,-0.23209,-0.05647,0.17562,0.109193,28.303,-776.93216,-776.924684,-776.923739,-776.964744,9
148025,COC(C)c1cnsn1,2.6623,84.1,-0.25991,-0.05048,0.20943,0.13203,32.411,-778.135312,-778.126127,-778.125183,-778.170886,9
148026,COCCc1cnsn1,1.4255,84.5,-0.25789,-0.05101,0.20688,0.132419,31.622,-778.133701,-778.1245,-778.123556,-778.170914,9
148027,COC=Cc1cscn1,-0.9282,98.57,-0.19669,-0.02033,0.17636,0.120831,31.563,-760.887336,-760.878355,-760.877411,-760.922774,9
148028,C=C(OC)c1cscn1,0.7174,91.39,-0.21546,-0.028,0.18746,0.121108,31.435,-760.888777,-760.880294,-760.879349,-760.922727,9
148029,COC(C)c1cscn1,0.7736,89.05,-0.23878,-0.02018,0.2186,0.143759,33.609,-762.087015,-762.077706,-762.076762,-762.122221,9
148030,COCCc1cscn1,0.453,89.8,-0.24311,-0.02446,0.21865,0.144327,32.78,-762.084952,-762.075654,-762.07471,-762.120867,9
148031,COC=Cc1csnn1,-2.1876,94.85,-0.21036,-0.04818,0.16218,0.10827,30.973,-776.911615,-776.902651,-776.901707,-776.947104,9
148032,C=C(OC)c1csnn1,2.8103,87.8,-0.22864,-0.05544,0.1732,0.108542,30.854,-776.912536,-776.904078,-776.903134,-776.946529,9
148033,COC(C)c1csnn1,2.8574,85.47,-0.2586,-0.05132,0.20728,0.131269,32.965,-778.111398,-778.102132,-778.101188,-778.146658,9
148034,COCCc1csnn1,2.5542,85.65,-0.25991,-0.05392,0.20599,0.13161,32.209,-778.107581,-778.098277,-778.097332,-778.144073,9
148035,COC=Cc1nccs1,-1.7739,99.08,-0.20356,-0.03861,0.16495,0.120598,31.731,-760.887139,-760.878013,-760.877069,-760.92323,9
148036,C=C(OC)c1nccs1,-0.284,90.88,-0.22113,-0.04261,0.17852,0.120848,31.559,-760.883181,-760.874588,-760.873644,-760.91759,9
148037,COC(C)c1nccs1,-0.9011,89.24,-0.23618,-0.01701,0.21917,0.14369,33.675,-762.088468,-762.079047,-762.078102,-762.124045,9
148038,COCCc1nccs1,0.5287,89.56,-0.24015,-0.022,0.21815,0.144128,30.926,-762.085459,-762.076928,-762.075984,-762.119857,9
148039,COC=Cc1ncns1,-4.2611,93.53,-0.22555,-0.05631,0.16924,0.109254,30.409,-776.942998,-776.934079,-776.933135,-776.978836,9
148040,C=C(OC)c1ncns1,2.8701,85.48,-0.23985,-0.06211,0.17774,0.109387,30.296,-776.937507,-776.929085,-776.928141,-776.971899,9
148041,COC(C)c1ncns1,-3.0495,84.24,-0.26691,-0.03724,0.22967,0.132245,32.419,-778.143844,-778.134612,-778.133668,-778.179208,9
148042,COCCc1ncns1,1.8909,84.68,-0.26125,-0.04327,0.21798,0.132655,29.661,-778.140121,-778.131778,-778.130834,-778.174431,9
148043,COC=Cc1ncsn1,1.5872,93.96,-0.21411,-0.03816,0.17595,0.109382,30.287,-776.943879,-776.935132,-776.934188,-776.979044,9
148044,C=C(OC)c1ncsn1,0.1146,87.05,-0.22731,-0.04798,0.17933,0.109424,30.226,-776.939174,-776.930882,-776.929938,-776.973054,9
148045,COC(C)c1ncsn1,-0.1129,84.93,-0.25561,-0.04423,0.21138,0.131984,32.499,-778.138601,-778.12938,-778.128436,-778.174075,9
148046,COCCc1ncsn1,-0.9431,84.81,-0.25357,-0.04323,0.21034,0.132478,31.689,-778.140548,-778.131393,-778.130449,-778.176513,9
148047,COC=Cc1nncs1,-3.771,94.05,-0.22293,-0.05082,0.17211,0.10851,30.806,-776.918251,-776.909291,-776.908347,-776.953973,9
148048,C=C(OC)c1nncs1,-1.3091,86.23,-0.23739,-0.05775,0.17964,0.108554,28.734,-776.912751,-776.905141,-776.904196,-776.945411,9
148049,COC(C)c1nncs1,-2.6094,84.86,-0.26095,-0.03287,0.22808,0.131579,32.774,-778.118714,-778.109418,-778.108474,-778.154289,9
148050,COCCc1nncs1,-0.0399,85.55,-0.25847,-0.03866,0.21981,0.132075,32.009,-778.116452,-778.107163,-778.106219,-778.15288,9
148051,CO[CH]C(C)=NC(N)=S,6.5455,97.5,-0.19505,0.00393,0.19898,0.154517,38.884,-779.334407,-779.322984,-779.32204,-779.373793,9
148052,COC=CCNC(N)=S,5.699,99.56,-0.19403,0.00544,0.19947,0.155544,37.935,-779.326255,-779.31511,-779.314166,-779.36522,9
148053,C=C(CNC(N)=S)OC,-4.5793,93.58,-0.19833,0.00448,0.20281,0.155897,37.827,-779.331657,-779.321086,-779.320142,-779.368921,9
148054,CO[C](C)C=NC(N)=S,-2.211,102.82,-0.20105,-0.01507,0.18598,0.154517,38.883,-779.32993,-779.318758,-779.317813,-779.3681,9
148055,COC(C)CNC(N)=S,1.6797,94.19,-0.20189,0.0025,0.20439,0.178273,40.255,-780.532267,-780.520784,-780.519839,-780.57091,9
148056,COC[CH]C=NC(N)=S,4.3124,106.46,-0.20973,-0.0315,0.17823,0.1559,37.314,-779.327067,-779.316337,-779.315393,-779.364702,9
148057,[CH2]C(COC)=NC(N)=S,-2.8728,95.36,-0.20471,-0.01949,0.18522,0.155117,35.877,-779.317244,-779.307322,-779.306378,-779.35308,9
148058,COCC(C)NC(N)=S,-0.672,94.47,-0.20093,0.00382,0.20475,0.178349,40.283,-780.533646,-780.522168,-780.521224,-780.57164,9
148059,COCCCNC(N)=S,5.4482,96.53,-0.19659,0.01279,0.20938,0.178512,37.691,-780.530798,-780.519683,-780.518739,-780.569376,9
148060,COC=C(C)S(C)(=O)=O,-3.4294,85.15,-0.24253,-0.00626,0.23627,0.151257,38.737,-820.237337,-820.22609,-820.225146,-820.274671,9
148061,COC=CCS(C)(=O)=O,-3.313,85.46,-0.22576,0.00395,0.22971,0.151003,38.346,-820.231246,-820.220017,-820.219073,-820.269675,9
148062,C=C(CS(C)(=O)=O)OC,3.0535,81.7,-0.23919,0.00528,0.24447,0.151577,38.038,-820.233718,-820.22314,-820.222196,-820.270118,9
148063,CC=C(OC)S(C)(=O)=O,-2.7295,83.41,-0.26373,-0.01664,0.24709,0.150821,38.938,-820.231372,-820.220179,-820.219235,-820.268126,9
148064,C=CC(OC)S(C)(=O)=O,3.6582,83.22,-0.26471,-0.01768,0.24703,0.150436,38.661,-820.218907,-820.207694,-820.20675,-820.256743,9
148065,COC(C)=CS(C)(=O)=O,-4.4483,86.01,-0.24402,-0.01192,0.2321,0.151195,38.545,-820.232971,-820.221999,-820.221055,-820.270328,9
148066,COC(C)(C)S(C)(=O)=O,-2.4048,82.28,-0.2497,0.06008,0.30978,0.173753,41.652,-821.440888,-821.429481,-821.428537,-821.476798,9
148067,COC(C)CS(C)(=O)=O,-1.9977,82.71,-0.25994,0.05016,0.3101,0.174361,40.132,-821.430205,-821.418956,-821.418012,-821.467227,9
148068,C#CC(OC)S(C)(=O)=O,3.7481,79.28,-0.27268,0.00016,0.27284,0.126646,37.762,-818.984116,-818.97326,-818.972316,-819.020699,9
148069,COCC=CS(C)(=O)=O,2.6575,85.3,-0.26918,-0.03474,0.23444,0.151117,37.845,-820.220108,-820.209139,-820.208195,-820.257615,9
148070,C=C(COC)S(C)(=O)=O,-2.9286,82.2,-0.27119,-0.02673,0.24446,0.151242,38.026,-820.22117,-820.210302,-820.209358,-820.258061,9
148071,COCC(C)S(C)(=O)=O,2.879,82.96,-0.26934,0.06277,0.33211,0.174524,40.162,-821.434435,-821.422959,-821.422015,-821.471916,9
148072,COCC#CS(C)(=O)=O,-4.1224,84.12,-0.27642,-0.02276,0.25366,0.127961,36.538,-818.979103,-818.9682,-818.967256,-819.017885,9
148073,COCCCS(C)(=O)=O,-3.2564,83.98,-0.26541,0.06371,0.32912,0.174809,39.43,-821.433707,-821.422258,-821.421314,-821.472009,9
148074,COC=C(C)S(N)(=O)=O,-4.151,81.08,-0.23888,-0.00448,0.2344,0.140617,38.176,-836.291237,-836.280268,-836.279323,-836.328216,9
148075,COC=CCS(N)(=O)=O,-4.1878,80.97,-0.23015,0.00214,0.23229,0.140529,37.652,-836.285446,-836.274571,-836.273626,-836.323364,9
148076,C=C(CS(N)(=O)=O)OC,2.1957,76.9,-0.23465,0.01148,0.24613,0.140926,37.466,-836.289796,-836.279385,-836.278441,-836.326038,9
148077,CC=C(OC)S(N)(=O)=O,-1.1405,79.95,-0.24015,-0.00179,0.23836,0.140166,38.406,-836.281121,-836.270148,-836.269204,-836.317853,9
148078,C=CC(OC)S(N)(=O)=O,2.6123,78.56,-0.27286,-0.01261,0.26025,0.139897,38.01,-836.274665,-836.263738,-836.262793,-836.311927,9
148079,COC(C)=CS(N)(=O)=O,-4.0826,81.07,-0.23833,-0.01437,0.22396,0.140233,38.089,-836.28708,-836.276143,-836.275199,-836.324767,9
148080,COC(C)(C)S(N)(=O)=O,-1.5045,78.03,-0.25402,0.05561,0.30963,0.162975,41.147,-837.496113,-837.484889,-837.483945,-837.531836,9
148081,COC(C)CS(N)(=O)=O,-1.5936,78.14,-0.25879,0.06152,0.32031,0.163738,39.532,-837.487789,-837.476691,-837.475747,-837.524661,9
148082,C#CC(OC)S(N)(=O)=O,2.5186,74.64,-0.27691,0.0054,0.28231,0.11596,37.278,-835.03803,-835.027404,-835.02646,-835.074318,9
148083,COCC=CS(N)(=O)=O,2.4366,81.04,-0.26583,-0.02909,0.23674,0.140487,37.28,-836.276808,-836.266025,-836.26508,-836.314162,9
148084,C=C(COC)S(N)(=O)=O,-0.2045,78.0,-0.26499,-0.0124,0.25259,0.140562,37.516,-836.275571,-836.264859,-836.263915,-836.312667,9
148085,COCC(C)S(N)(=O)=O,1.5371,78.98,-0.26508,0.04706,0.31214,0.163953,39.627,-837.48979,-837.478609,-837.477665,-837.526808,9
148086,COCC#CS(N)(=O)=O,2.6539,79.95,-0.27108,-0.0148,0.25628,0.11714,34.137,-835.033899,-835.024082,-835.023138,-835.069867,9
148087,COCCCS(N)(=O)=O,2.3408,79.47,-0.26212,0.05745,0.31957,0.164325,38.77,-837.490961,-837.479771,-837.478826,-837.528815,9
148088,COC=CN(C)C(N)=S,-5.577,104.78,-0.19687,-0.01864,0.17823,0.155382,37.797,-779.318791,-779.307892,-779.306948,-779.356372,9
148089,C=C(OC)N(C)C(N)=S,-0.3438,92.46,-0.1944,0.00428,0.19868,0.154679,38.293,-779.320045,-779.309185,-779.308241,-779.35726,9
148090,COCCN(C)C(N)=S,-0.4402,94.91,-0.19823,0.00346,0.20169,0.179119,39.095,-780.521288,-780.510059,-780.509115,-780.559053,9
148091,COC=CNS(C)(=O)=O,3.9823,83.15,-0.21526,0.01573,0.23099,0.139929,37.661,-836.278744,-836.267878,-836.266934,-836.316233,9
148092,C=C(NS(C)(=O)=O)OC,-3.9776,77.46,-0.22627,0.02804,0.25431,0.140344,37.581,-836.289558,-836.279112,-836.278168,-836.32585,9
148093,COC(=CN)S(C)(=O)=O,-3.9805,80.56,-0.22269,0.00375,0.22644,0.140671,38.529,-836.28557,-836.27471,-836.273766,-836.321753,9
148094,COCCNS(C)(=O)=O,2.227,79.96,-0.26489,0.06033,0.32522,0.163883,38.852,-837.482909,-837.471637,-837.470693,-837.52121,9
148095,COC=CNS(N)(=O)=O,0.4728,78.29,-0.20958,0.02491,0.23449,0.129467,36.763,-852.330621,-852.320032,-852.319088,-852.367969,9
148096,C=C(NS(N)(=O)=O)OC,0.7921,73.59,-0.22086,0.03208,0.25294,0.129923,36.592,-852.339403,-852.329259,-852.328315,-852.375688,9
148097,COC(=CN)S(N)(=O)=O,-2.9115,76.29,-0.21794,0.00686,0.2248,0.129922,37.974,-852.339317,-852.328627,-852.327683,-852.375387,9
148098,COC(CN)S(N)(=O)=O,-1.6809,74.92,-0.24329,0.05098,0.29427,0.153209,39.326,-853.535265,-853.524093,-853.523149,-853.572016,9
148099,COCC(N)S(N)(=O)=O,1.0336,75.8,-0.24886,0.04893,0.29779,0.153232,39.0,-853.53678,-853.525724,-853.52478,-853.573758,9
148100,COCCNS(N)(=O)=O,4.2933,75.43,-0.26567,0.04762,0.31329,0.153301,38.046,-853.534846,-853.523902,-853.522958,-853.572484,9
148101,C=CS(=O)(=O)C=COC,3.1404,86.75,-0.25124,-0.03807,0.21317,0.128487,35.924,-819.014563,-819.004158,-819.003214,-819.051366,9
148102,C#CS(=O)(=O)C=COC,-3.992,83.0,-0.25905,-0.0386,0.22045,0.104864,35.008,-817.769617,-817.759412,-817.758468,-817.806135,9
148103,C=CS(=O)(=O)C(=C)OC,-2.7357,81.7,-0.2549,-0.04253,0.21237,0.128319,36.133,-819.008734,-818.998594,-818.99765,-819.044488,9
148104,C#CS(=O)(=O)C(=C)OC,-3.5546,78.61,-0.26124,-0.04064,0.2206,0.10468,35.162,-817.762627,-817.752693,-817.751749,-817.798121,9
148105,C=CS(=O)(=O)C(C)OC,-0.5214,83.32,-0.2535,-0.04015,0.21335,0.151019,38.484,-820.217831,-820.206891,-820.205947,-820.254515,9
148106,C#CS(=O)(=O)C(C)OC,-0.0924,80.13,-0.26681,-0.02803,0.23878,0.127402,37.577,-818.973942,-818.963178,-818.962233,-819.010299,9
148107,C=CS(=O)(=O)CCOC,-2.026,82.89,-0.26948,-0.03892,0.23056,0.151692,37.406,-820.215032,-820.20422,-820.203275,-820.252396,9
148108,C#CS(=O)(=O)CCOC,0.9495,80.2,-0.27014,-0.0276,0.24254,0.128128,36.419,-818.970141,-818.959479,-818.958535,-819.007411,9
148109,COC=CS(=O)(=O)NN,-4.2591,77.99,-0.25213,-0.01841,0.23372,0.130242,36.484,-852.302115,-852.291591,-852.290647,-852.339064,9
148110,C=C(OC)S(=O)(=O)NN,0.1945,75.28,-0.25587,-0.01678,0.23909,0.129687,37.042,-852.290306,-852.279865,-852.278921,-852.326352,9
148111,COC(C)S(=O)(=O)NN,-2.4598,76.48,-0.25568,0.04528,0.30096,0.152855,38.943,-853.504905,-853.49376,-853.492816,-853.542117,9
148112,COCCS(=O)(=O)NN,-2.1867,76.15,-0.26729,0.0558,0.32309,0.153606,37.912,-853.504181,-853.493297,-853.492353,-853.541419,9
148113,CC=C(NC(N)=S)OC,1.2417,93.84,-0.2008,-0.0087,0.1921,0.154785,38.718,-779.330639,-779.319646,-779.318701,-779.367918,9
148114,COC(N)=CS(C)(=O)=O,-4.6514,81.99,-0.2243,0.00985,0.23415,0.140691,37.777,-836.297757,-836.287237,-836.286293,-836.334,9
148115,COC(N)=CS(N)(=O)=O,-3.8544,75.53,-0.22487,0.01079,0.23566,0.130482,37.288,-852.352098,-852.341893,-852.340949,-852.387676,9
148116,COC=NNS(C)(=O)=O,-4.1506,79.58,-0.23609,-0.00022,0.23587,0.127911,36.562,-852.314808,-852.304091,-852.303147,-852.352223,9
148117,COC(=N)NS(C)(=O)=O,1.923,72.92,-0.26742,0.02398,0.2914,0.129682,36.153,-852.366918,-852.356654,-852.355709,-852.402982,9
148118,COC(=O)c1cccs1,0.5876,85.66,-0.24597,-0.05042,0.19555,0.109613,30.296,-780.809092,-780.800526,-780.799582,-780.843461,9
148119,COCOc1cccs1,1.2284,87.19,-0.20758,0.00391,0.21149,0.131727,32.554,-781.942155,-781.932871,-781.931926,-781.978042,9
148120,COC(=O)c1ccsc1,-0.3186,84.85,-0.247,-0.03952,0.20748,0.10961,30.36,-780.80928,-780.800775,-780.799831,-780.843546,9
148121,COCOc1ccsc1,-1.0144,86.72,-0.21589,-0.00388,0.21201,0.131955,32.424,-781.94617,-781.937024,-781.93608,-781.981575,9
148122,COCS(=O)(=O)C1CC1,0.1753,80.87,-0.27792,0.03979,0.31771,0.152586,36.131,-820.201761,-820.191439,-820.190495,-820.238487,9
148123,COCS(=O)(=O)C1CN1,1.3172,76.17,-0.2594,0.0367,0.2961,0.141703,35.217,-836.247309,-836.237246,-836.236302,-836.283683,9
148124,CC=CS(=O)(=O)COC,0.7361,84.8,-0.25465,-0.02629,0.22836,0.151438,38.014,-820.223078,-820.212091,-820.211147,-820.260164,9
148125,C=C(C)S(=O)(=O)COC,0.8555,82.43,-0.25669,-0.02565,0.23104,0.151629,38.126,-820.222547,-820.211765,-820.210821,-820.258889,9
148126,COCS(=O)(=O)C(C)C,0.4148,82.62,-0.25276,0.04861,0.30137,0.175034,40.152,-821.434222,-821.422896,-821.421952,-821.471172,9
148127,CC#CS(=O)(=O)COC,-2.7603,84.13,-0.2635,-0.0212,0.2423,0.127836,34.912,-818.982214,-818.971902,-818.970957,-819.019186,9
148128,C=CCS(=O)(=O)COC,-0.3902,83.14,-0.25107,-0.0125,0.23857,0.151571,37.695,-820.218035,-820.207108,-820.206164,-820.256112,9
148129,C#CCS(=O)(=O)COC,1.6474,79.53,-0.25622,0.00612,0.26234,0.12741,37.072,-818.980783,-818.970073,-818.969129,-819.017863,9
148130,COCS(=O)(=O)C=CN,2.7622,82.15,-0.23544,-0.00126,0.23418,0.141181,37.881,-836.279756,-836.269001,-836.268057,-836.316323,9
148131,COCS(=O)(=O)C(=N)N,-1.1835,75.1,-0.25411,-0.01639,0.23772,0.128941,37.193,-852.33411,-852.323484,-852.322539,-852.371072,9
148132,COCS(=O)(=O)N1CC1,1.1428,76.24,-0.26045,0.04251,0.30296,0.141565,35.187,-836.245442,-836.235497,-836.234553,-836.281093,9
148133,COCS(=O)(=O)N(C)C,0.9364,78.93,-0.25005,0.05968,0.30973,0.163958,38.969,-837.474479,-837.463261,-837.462317,-837.511317,9
148134,C=CNS(=O)(=O)COC,-0.9112,80.16,-0.23747,0.01037,0.24784,0.140591,37.129,-836.275313,-836.264675,-836.263731,-836.312169,9
148135,COCS(=O)(=O)N(C)N,2.033,75.97,-0.25101,0.04567,0.29668,0.15296,38.556,-853.496777,-853.485816,-853.484871,-853.533255,9
148136,COCS(=O)(=O)NC=N,-1.5424,75.65,-0.2697,0.00113,0.27083,0.129702,35.835,-852.340063,-852.329602,-852.328658,-852.377086,9
148137,C=NNS(=O)(=O)COC,-2.0795,77.32,-0.2659,-0.023,0.2429,0.127947,36.091,-852.295504,-852.284945,-852.284,-852.332605,9
148138,CON1C(=S)NC2CC21,-4.8477,88.71,-0.20393,-0.00554,0.19839,0.133411,32.108,-778.0619,-778.053195,-778.052251,-778.096066,9
148139,CON1CC2CN2C1=S,-1.2571,88.61,-0.20722,-0.025,0.18222,0.133499,31.148,-778.046688,-778.038035,-778.037091,-778.08095,9
148140,COn1cc(C)c(Cl)c1,2.9242,85.33,-0.2139,0.03082,0.24472,0.131894,33.723,-823.442941,-823.433402,-823.432458,-823.478263,9
148141,COn1ccc(Cl)c1C,-3.3001,84.78,-0.20739,0.03091,0.2383,0.131899,33.616,-823.445457,-823.435885,-823.434941,-823.480944,9
148142,COn1ccc(Cl)c1N,-2.7186,81.16,-0.1874,0.03944,0.22684,0.121281,33.375,-839.491142,-839.481851,-839.480907,-839.52575,9
148143,COn1cc(Cl)cc1C,3.5122,85.56,-0.20837,0.03024,0.23861,0.131856,33.684,-823.444845,-823.435287,-823.434343,-823.480228,9
148144,COn1cc(Cl)cc1N,-3.7505,81.82,-0.18733,0.03793,0.22526,0.12111,33.551,-839.490248,-839.480927,-839.479982,-839.524986,9
148145,COn1cc(Cl)c(C)n1,1.7341,81.66,-0.23245,0.01155,0.244,0.120644,32.214,-839.490579,-839.481303,-839.480359,-839.52588,9
148146,CON1C=CCNC1=S,-3.7003,92.06,-0.20426,-0.02467,0.17959,0.133972,32.375,-778.084998,-778.076019,-778.075075,-778.119616,9
148147,C=C1CNC(=S)N1OC,4.0003,94.41,-0.21164,-0.02142,0.19022,0.13298,33.307,-778.088893,-778.079651,-778.078707,-778.123599,9
148148,CON1C(=S)NCC1C,4.8324,91.57,-0.20236,-0.00425,0.19811,0.156946,34.743,-779.293004,-779.283448,-779.282503,-779.327822,9
148149,CON1CC=CNC1=S,3.8088,91.79,-0.20627,-0.0278,0.17847,0.134042,32.428,-778.08803,-778.079041,-778.078097,-778.122541,9
148150,C=C1CN(OC)C(=S)N1,2.8003,96.34,-0.21446,-0.02848,0.18598,0.132985,33.173,-778.090361,-778.08122,-778.080276,-778.124996,9
148151,CON1CC(C)NC1=S,-4.1393,93.15,-0.2032,-0.00757,0.19563,0.156704,34.817,-779.294231,-779.284609,-779.283665,-779.329273,9
148152,CON1CCCNC1=S,-4.7166,92.68,-0.19613,-0.00108,0.19505,0.158115,33.735,-779.289923,-779.280658,-779.279714,-779.324642,9
148153,CON1C=CCS1(=O)=O,0.5121,75.53,-0.23618,-0.00885,0.22733,0.118149,32.859,-835.035416,-835.026361,-835.025417,-835.069976,9
148154,CON1C(C)CS1(=O)=O,3.2729,77.48,-0.25355,0.03833,0.29188,0.140847,35.505,-836.233184,-836.2233,-836.222356,-836.268565,9
148155,CON1CC=CS1(=O)=O,0.7217,74.81,-0.25339,-0.03636,0.21703,0.11843,32.559,-835.02864,-835.019598,-835.018654,-835.063527,9
148156,CON1CC(C)S1(=O)=O,0.502,77.58,-0.25167,0.03909,0.29076,0.140966,35.46,-836.231252,-836.221252,-836.220308,-836.266871,9
148157,CON1CCCS1(=O)=O,1.3407,76.22,-0.25373,0.03772,0.29145,0.142679,33.97,-836.242055,-836.232651,-836.231707,-836.277312,9
148158,CON1C=C(C)[SH]=C1[NH],1.2626,90.58,-0.1919,0.00441,0.19631,0.131036,34.726,-778.081768,-778.072108,-778.071164,-778.116791,9
148159,CON1C(C)=C[SH]=C1[NH],-0.7471,88.85,-0.19124,0.00897,0.20021,0.131114,34.681,-778.084072,-778.074546,-778.073602,-778.118718,9
148160,CON1CCN(C)C1=S,-1.3762,93.48,-0.20357,-0.0069,0.19667,0.156619,34.356,-779.287644,-779.277885,-779.276941,-779.322966,9
148161,COn1cc(N)c(Cl)c1,2.326,82.05,-0.18935,0.03243,0.22178,0.120915,33.723,-839.486352,-839.476904,-839.475959,-839.521407,9
148162,CON1CC(N)S1(=O)=O,0.5705,75.25,-0.24422,0.02796,0.27218,0.130332,34.969,-852.279321,-852.269551,-852.268607,-852.31462,9
148163,CON1CCNS1(=O)=O,0.2775,71.93,-0.25842,0.04575,0.30417,0.13162,33.164,-852.286662,-852.277446,-852.276502,-852.321496,9
148164,C[N]C1=[SH]C=CN1OC,0.9515,90.06,-0.19179,0.01029,0.20208,0.130652,34.346,-778.070478,-778.060709,-778.059765,-778.106076,9
148165,CON1[CH][N]CS1(=O)=O,-1.3441,71.38,-0.26541,-0.02706,0.23835,0.106921,31.644,-851.092218,-851.083307,-851.082363,-851.12658,9
148166,CON1[CH][N]S(=O)(=O)C1,6.6406,72.07,-0.2675,-0.03729,0.23021,0.107572,31.195,-851.099415,-851.090703,-851.089759,-851.133744,9
148167,COn1ncc(Cl)c1C,1.8649,80.96,-0.23323,0.00995,0.24318,0.120842,32.056,-839.491147,-839.481839,-839.480895,-839.526587,9
148168,C[N]C1=C[CH]SN1OC,0.2587,93.09,-0.19827,-0.03443,0.16384,0.130206,34.197,-778.048399,-778.038636,-778.037692,-778.084256,9
148169,CON1S[CH]C(C)=C1[NH],2.2217,89.58,-0.20015,-0.02762,0.17253,0.130903,34.42,-778.06129,-778.051859,-778.050915,-778.095697,9
148170,CON1S[C](C)C=C1[NH],3.4046,90.53,-0.20137,-0.02943,0.17194,0.130759,34.521,-778.062024,-778.052491,-778.051547,-778.096692,9
148171,CON(C(N)=S)C1CC1,-2.9507,91.5,-0.20053,-0.00676,0.19377,0.155207,36.596,-779.260143,-779.250093,-779.249149,-779.296028,9
148172,CO[N]C1=[SH]NC(C)=C1,2.7668,96.55,-0.18569,-0.01359,0.1721,0.130839,34.676,-778.082855,-778.073089,-778.072145,-778.118406,9
148173,CONc1cc(C)sn1,-1.3919,88.62,-0.21495,-0.01687,0.19808,0.131596,33.802,-778.089619,-778.079981,-778.079036,-778.125557,9
148174,CO[N]C1=[SH]N(C)C=C1,-3.528,97.65,-0.17104,-0.01763,0.15341,0.130149,32.525,-778.060416,-778.050956,-778.050012,-778.096713,9
148175,CO[N]C1=CC=[SH]N1C,-1.5485,94.4,-0.172,-0.02487,0.14713,0.130449,32.198,-778.063672,-778.054361,-778.053417,-778.100055,9
148176,CO[N]C1=[SH]C(C)=CN1,1.527,93.75,-0.17681,0.01449,0.1913,0.130901,35.062,-778.092815,-778.0828,-778.081856,-778.128783,9
148177,CO[N]C1=[SH]C=C(C)N1,2.7902,93.03,-0.1751,0.02124,0.19634,0.130813,35.162,-778.095695,-778.085727,-778.084782,-778.131721,9
148178,CONc1nscc1C,-0.8622,87.78,-0.21547,-0.01544,0.20003,0.131766,33.667,-778.088539,-778.079129,-778.078185,-778.123656,9
148179,CO[N]C1=[SH]C=CN1C,2.1713,91.51,-0.1754,0.01731,0.19271,0.131221,34.164,-778.084926,-778.075122,-778.074178,-778.120931,9
148180,CO[N]C1=[SH]NC=C1C,-2.6683,93.88,-0.17422,-0.0032,0.17102,0.130273,33.333,-778.078076,-778.068566,-778.067622,-778.113478,9
148181,CON=Cc1cccs1,-0.3886,100.81,-0.21207,-0.04643,0.16564,0.120197,31.816,-760.847893,-760.83894,-760.837996,-760.882887,9
148182,CON=Cc1ccns1,2.5447,95.21,-0.23569,-0.06512,0.17057,0.108684,30.57,-776.898143,-776.889389,-776.888445,-776.933002,9
148183,CON=Cc1ccsc1,0.0684,98.13,-0.21583,-0.03984,0.17599,0.120133,31.832,-760.847695,-760.838773,-760.837829,-760.882699,9
148184,CON=Cc1ccsn1,-0.6986,94.82,-0.22999,-0.05548,0.17451,0.108345,30.686,-776.895591,-776.886859,-776.885915,-776.930457,9
148185,CON=Cc1cncs1,0.7964,95.37,-0.22517,-0.05782,0.16735,0.108634,30.7,-776.901069,-776.892244,-776.8913,-776.936157,9
148186,CON=Cc1cnsc1,-2.0767,93.53,-0.2295,-0.05416,0.17534,0.108566,30.582,-776.898391,-776.889673,-776.888729,-776.933222,9
148187,CON=Cc1cscn1,0.2448,93.85,-0.2235,-0.04868,0.17482,0.108532,30.713,-776.904019,-776.895286,-776.894342,-776.938862,9
148188,CON=Cc1nccs1,-0.653,97.91,-0.22604,-0.06046,0.16558,0.108489,30.767,-776.900358,-776.891578,-776.890634,-776.935199,9
148189,CC=CN(OC)C(N)=S,1.5583,100.54,-0.20703,-0.0168,0.19023,0.154341,38.258,-779.28415,-779.273431,-779.272486,-779.320448,9
148190,C=C(C)N(OC)C(N)=S,4.0904,94.35,-0.20068,-0.0062,0.19448,0.15342,38.777,-779.27857,-779.267732,-779.266788,-779.315071,9
148191,CON(C(N)=S)C(C)C,-3.3634,94.87,-0.20224,-0.00248,0.19976,0.177532,40.388,-780.489442,-780.47832,-780.477376,-780.525961,9
148192,C=CCN(OC)C(N)=S,-2.5666,95.95,-0.20435,-0.00272,0.20163,0.154396,37.82,-779.273137,-779.26246,-779.261516,-779.310336,9
148193,C#CCN(OC)C(N)=S,2.3972,91.37,-0.20922,-0.00841,0.20081,0.130328,37.172,-778.039007,-778.028555,-778.02761,-778.075501,9
148194,CON=C(C)S(C)(=O)=O,-3.8577,82.14,-0.26368,-0.02918,0.2345,0.138304,38.353,-836.251208,-836.239887,-836.238943,-836.289172,9
148195,CON=CCS(C)(=O)=O,-1.9868,83.89,-0.25329,-0.02654,0.22675,0.138771,37.49,-836.247094,-836.236171,-836.235227,-836.284843,9
148196,C=CN(OC)S(C)(=O)=O,-2.0107,79.78,-0.23698,0.00877,0.24575,0.139114,37.767,-836.232268,-836.221674,-836.220729,-836.268101,9
148197,CON(C)C(=S)N1CC1,-0.319,93.32,-0.20199,-0.01842,0.18357,0.154208,36.016,-779.235378,-779.2249,-779.223956,-779.272246,9
148198,CON(C)C(=S)N(C)C,-0.6689,97.25,-0.19553,-0.01083,0.1847,0.176982,39.784,-780.453233,-780.441784,-780.44084,-780.490317,9
148199,[CH2]C=NC(=S)N(C)OC,-0.4253,101.05,-0.2044,-0.02342,0.18098,0.153702,37.984,-779.263667,-779.252729,-779.251785,-779.300706,9
148200,CON=C(C)S(N)(=O)=O,4.836,77.9,-0.26576,-0.02982,0.23594,0.127763,37.641,-852.306532,-852.295481,-852.294537,-852.344333,9
148201,CON=CCS(N)(=O)=O,1.3076,78.92,-0.25231,-0.02043,0.23188,0.128373,36.774,-852.304827,-852.29421,-852.293266,-852.341902,9
148202,C=CN(OC)S(N)(=O)=O,0.8633,75.22,-0.23346,0.01439,0.24785,0.128182,37.41,-852.283757,-852.27329,-852.272346,-852.319483,9
148203,CO[N]C(=N)S(C)(=O)=O,-2.9287,78.31,-0.23145,-0.00904,0.22241,0.127977,37.89,-852.308285,-852.297455,-852.29651,-852.345024,9
148204,CON=CNS(C)(=O)=O,1.6049,80.33,-0.23106,-0.00232,0.22874,0.1278,36.901,-852.305677,-852.294918,-852.293974,-852.343318,9
148205,CON(C=N)S(C)(=O)=O,0.3962,75.39,-0.26348,0.00057,0.26405,0.128184,36.519,-852.292291,-852.281817,-852.280873,-852.328414,9
148206,CONC(=S)N1CC1C,-1.1142,93.9,-0.20692,-0.02358,0.18334,0.154385,36.427,-779.246521,-779.236141,-779.235197,-779.28301,9
148207,CONC(=S)N1CCC1,-2.9033,94.22,-0.19921,-0.0038,0.19541,0.15601,34.748,-779.254808,-779.244783,-779.243839,-779.291149,9
148208,CONC(=S)NC1CC1,-1.1516,92.45,-0.20157,-0.0097,0.19187,0.155182,36.378,-779.250423,-779.240155,-779.239211,-779.286964,9
148209,C=CN(C)C(=S)NOC,0.7138,99.9,-0.20755,-0.02836,0.17919,0.154543,37.39,-779.257878,-779.24728,-779.246336,-779.294285,9
148210,C[CH]C=NC(=S)NOC,-0.9638,104.04,-0.20833,-0.02478,0.18355,0.154024,38.063,-779.273085,-779.26206,-779.261115,-779.310451,9
148211,[CH2]C(C)=NC(=S)NOC,0.4045,98.96,-0.20645,-0.03085,0.1756,0.153943,38.066,-779.266749,-779.255917,-779.254973,-779.304156,9
148212,CONC(=S)NC(C)C,1.629,96.41,-0.20146,-0.00452,0.19694,0.177012,40.386,-780.479047,-780.46748,-780.466536,-780.51721,9
148213,C=CCNC(=S)NOC,-1.5354,97.11,-0.20544,-0.01301,0.19243,0.154374,37.501,-779.261181,-779.250272,-779.249327,-779.299904,9
148214,C#CCNC(=S)NOC,1.6118,92.2,-0.20911,-0.01239,0.19672,0.130026,37.105,-778.028389,-778.017561,-778.016616,-778.065974,9
148215,C=CS(=O)(=O)C=NOC,1.7474,84.36,-0.27506,-0.06422,0.21084,0.115669,35.42,-835.020763,-835.010422,-835.009478,-835.05748,9
148216,C#CS(=O)(=O)C=NOC,-2.5306,80.75,-0.28221,-0.06893,0.21328,0.092043,34.465,-833.774373,-833.764241,-833.763297,-833.810778,9
148217,C=CS(=O)(=O)N(C)OC,0.6501,80.28,-0.25525,-0.04377,0.21148,0.139167,37.659,-836.21766,-836.207055,-836.206111,-836.253643,9
148218,C#CS(=O)(=O)N(C)OC,-0.1928,77.14,-0.26511,-0.03283,0.23228,0.115474,36.733,-834.971139,-834.960719,-834.959775,-835.006873,9
148219,CON(C)S(=O)(=O)CN,-0.2963,76.72,-0.2475,0.05774,0.30524,0.151948,39.19,-853.481493,-853.470422,-853.469478,-853.517689,9
148220,CONS(=O)(=O)C1CC1,1.9467,76.64,-0.27144,0.04077,0.31221,0.140837,35.813,-836.209378,-836.199322,-836.198378,-836.245343,9
148221,CONS(=O)(=O)C1CN1,2.9805,73.28,-0.27151,0.02323,0.29474,0.129648,34.805,-852.246059,-852.236174,-852.23523,-852.281881,9
148222,CC=CS(=O)(=O)NOC,2.4538,83.13,-0.2597,-0.03708,0.22262,0.139627,37.496,-836.227304,-836.216506,-836.215562,-836.264204,9
148223,C=C(C)S(=O)(=O)NOC,-1.026,80.16,-0.26268,-0.03599,0.22669,0.139631,37.687,-836.226607,-836.215905,-836.214961,-836.263199,9
148224,CONS(=O)(=O)C(C)C,-0.6012,79.84,-0.25955,0.03666,0.29621,0.163108,39.711,-837.439017,-837.427856,-837.426912,-837.475845,9
148225,CC#CS(=O)(=O)NOC,-2.5277,79.54,-0.27671,-0.01919,0.25752,0.115982,36.351,-834.989569,-834.978611,-834.977666,-835.028255,9
148226,C=CCS(=O)(=O)NOC,0.1923,80.32,-0.26941,-0.00776,0.26165,0.139521,37.157,-836.223321,-836.21255,-836.211605,-836.260843,9
148227,C#CCS(=O)(=O)NOC,1.2188,76.48,-0.26691,0.00474,0.27165,0.115719,36.445,-834.987711,-834.977249,-834.976305,-835.024334,9
148228,CONS(=O)(=O)C=CN,-3.7096,78.23,-0.23684,-0.00561,0.23123,0.129153,37.422,-852.286613,-852.275988,-852.275044,-852.323064,9
148229,CONS(=O)(=O)C(C)N,0.3193,77.05,-0.25083,0.03355,0.28438,0.152338,39.257,-853.487064,-853.476017,-853.475073,-853.523813,9
148230,CONS(=O)(=O)CCN,-2.0142,76.53,-0.25244,0.04834,0.30078,0.15261,38.46,-853.479252,-853.468139,-853.467194,-853.51685,9
148231,CONS(=O)(=O)N1CC1,0.0471,73.33,-0.27215,0.05365,0.3258,0.129671,34.535,-852.255325,-852.245578,-852.244633,-852.290964,9
148232,CONS(=O)(=O)N(C)C,-1.2929,76.97,-0.25898,0.0512,0.31018,0.151964,38.538,-853.477634,-853.466506,-853.465562,-853.514537,9
148233,C=CNS(=O)(=O)NOC,-0.74,78.68,-0.24169,0.01039,0.25208,0.128568,36.743,-852.277614,-852.267049,-852.266105,-852.314799,9
148234,COS(=O)(=O)C1CC1C,-0.4421,79.04,-0.28398,0.04909,0.33307,0.153038,36.559,-820.230541,-820.220243,-820.219299,-820.266808,9
148235,COS(=O)(=O)C1CC1N,0.5271,75.62,-0.23838,0.04507,0.28345,0.14234,35.973,-836.275175,-836.265147,-836.264202,-836.311111,9
148236,COS(=O)(=O)C1CCC1,-1.1601,78.75,-0.28341,0.05369,0.3371,0.154155,34.98,-820.233058,-820.223154,-820.222209,-820.269257,9
148237,COS(=O)(=O)C1CCN1,0.0317,75.49,-0.24224,0.04725,0.28949,0.142751,34.294,-836.271633,-836.261824,-836.26088,-836.308147,9
148238,COS(=O)(=O)C1CN1C,0.9447,76.85,-0.25769,0.04738,0.30507,0.140836,35.73,-836.259986,-836.249682,-836.248738,-836.296586,9
148239,COS(=O)(=O)C1CNC1,1.0105,74.75,-0.23553,0.05002,0.28555,0.142755,34.176,-836.265934,-836.256048,-836.255104,-836.302537,9
148240,COS(=O)(=O)C1NC1C,-0.7865,76.07,-0.27404,0.04315,0.31719,0.141332,35.855,-836.267899,-836.257619,-836.256675,-836.304677,9
148241,COS(=O)(=O)CC1CC1,-1.5848,78.72,-0.28418,0.05959,0.34377,0.153122,36.069,-820.22918,-820.218902,-820.217958,-820.266187,9
148242,COS(=O)(=O)CC1CN1,-0.2114,75.14,-0.25806,0.04898,0.30704,0.141961,35.061,-836.267188,-836.257058,-836.256114,-836.304194,9
148243,COS(=O)(=O)C=C(C)C,-2.1095,84.46,-0.2757,-0.02833,0.24737,0.151321,38.404,-820.245786,-820.234615,-820.233671,-820.284129,9
148244,C=CC=CS(=O)(=O)OC,-1.9221,89.53,-0.26116,-0.06549,0.19567,0.128939,35.579,-819.034548,-819.024236,-819.023291,-819.07128,9
148245,C#CC=CS(=O)(=O)OC,-1.2879,84.43,-0.27156,-0.071,0.20056,0.10473,34.926,-817.798609,-817.788467,-817.787523,-817.835042,9
148246,C=CC(=C)S(=O)(=O)OC,-1.3758,81.57,-0.26221,-0.05499,0.20722,0.128545,35.957,-819.027585,-819.017239,-819.016295,-819.064189,9
148247,C#CC(=C)S(=O)(=O)OC,-1.2579,79.04,-0.26865,-0.06028,0.20837,0.104528,35.228,-817.795364,-817.785253,-817.784309,-817.831716,9
148248,CC=C(C)S(=O)(=O)OC,1.7561,83.25,-0.27268,-0.01919,0.25349,0.151473,38.523,-820.248344,-820.237135,-820.23619,-820.285705,9
148249,COS(=O)(=O)C(C)(C)C,0.898,81.44,-0.28293,0.05769,0.34062,0.174431,41.134,-821.457713,-821.44622,-821.445276,-821.49444,9
148250,C=CC(C)S(=O)(=O)OC,-0.2317,81.44,-0.27226,-0.00653,0.26573,0.151993,37.959,-820.239042,-820.228208,-820.227264,-820.275881,9
148251,C#CC(C)S(=O)(=O)OC,0.321,78.24,-0.28011,0.01121,0.29132,0.127741,37.376,-819.004833,-818.994076,-818.993132,-819.041639,9
148252,C=CC#CS(=O)(=O)OC,-2.1626,86.84,-0.27249,-0.06764,0.20485,0.105509,34.337,-817.790933,-817.780554,-817.779609,-817.829438,9
148253,C#CC#CS(=O)(=O)OC,-1.5422,86.6,-0.27939,-0.0693,0.21009,0.081984,33.302,-816.560778,-816.55094,-816.549996,-816.597458,9
148254,CC=CCS(=O)(=O)OC,-0.4592,84.2,-0.25923,-0.00163,0.2576,0.151686,37.807,-820.24477,-820.233682,-820.232738,-820.282791,9
148255,C=C(C)CS(=O)(=O)OC,-0.0846,81.76,-0.25992,-0.00434,0.25558,0.151632,37.901,-820.244222,-820.233285,-820.232341,-820.282021,9
148256,COS(=O)(=O)CC(C)C,-1.6345,81.97,-0.28616,0.05737,0.34353,0.175328,39.772,-821.453496,-821.44218,-821.441236,-821.491164,9
148257,CC#CCS(=O)(=O)OC,0.1755,81.8,-0.26432,0.0183,0.28262,0.127818,36.899,-819.01539,-819.004132,-819.003187,-819.055464,9
148258,C=CCCS(=O)(=O)OC,0.5063,82.36,-0.26903,0.0052,0.27423,0.15214,37.282,-820.238762,-820.227831,-820.226886,-820.276814,9
148259,C#CCCS(=O)(=O)OC,-0.0552,78.21,-0.276,0.03135,0.30735,0.128105,36.642,-819.007402,-818.996643,-818.995699,-819.045191,9
148260,COS(=O)(=O)C=C(C)N,4.2652,81.51,-0.23505,-0.00993,0.22512,0.140737,38.367,-836.303572,-836.292621,-836.291677,-836.34088,9
148261,COS(=O)(=O)C=CCN,-1.9448,80.63,-0.25477,-0.03388,0.22089,0.14132,37.089,-836.281616,-836.270789,-836.269845,-836.319151,9
148262,C=C(CN)S(=O)(=O)OC,1.6387,77.54,-0.25553,-0.02529,0.23024,0.141395,37.293,-836.28226,-836.271534,-836.270589,-836.319168,9
148263,COS(=O)(=O)C(C)=CN,-3.7738,80.55,-0.22864,0.00119,0.22983,0.141138,38.299,-836.304625,-836.293665,-836.292721,-836.341407,9
148264,COS(=O)(=O)C(C)(C)N,0.1162,78.78,-0.25281,0.0493,0.30211,0.163476,40.8,-837.507378,-837.495949,-837.495005,-837.544154,9
148265,COS(=O)(=O)C(C)CN,-1.1425,78.4,-0.25153,0.05213,0.30366,0.164657,39.503,-837.495356,-837.483946,-837.483002,-837.532998,9
148266,COS(=O)(=O)C#CCN,2.7458,79.31,-0.26198,-0.01716,0.24482,0.118003,35.823,-835.038811,-835.028008,-835.027064,-835.077337,9
148267,COS(=O)(=O)CC(C)N,-0.9988,78.77,-0.24951,0.0528,0.30231,0.164445,39.377,-837.496738,-837.485536,-837.484591,-837.534398,9
148268,COS(=O)(=O)CCCN,-0.8741,79.4,-0.24415,0.05979,0.30394,0.164906,38.678,-837.493782,-837.482392,-837.481448,-837.532339,9
148269,COS(=O)(=O)[CH]C(=N)N,3.9316,77.43,-0.22537,0.00659,0.23196,0.130801,37.171,-852.3656,-852.355345,-852.354401,-852.40156,9
148270,COS(=O)(=O)C(C)=NN,-2.873,77.63,-0.25458,-0.02922,0.22536,0.128747,37.211,-852.32342,-852.312616,-852.311671,-852.360616,9
148271,COS(=O)(=O)CC=NN,-0.346,78.67,-0.23977,-0.01324,0.22653,0.129194,36.352,-852.323551,-852.312951,-852.312007,-852.361015,9
148272,COS(=O)(=O)CC(=N)N,0.9646,73.77,-0.24851,0.00892,0.25743,0.130317,36.169,-852.365182,-852.354897,-852.353953,-852.401775,9
148273,COS(=O)(=O)CN1CC1,1.9808,76.0,-0.25629,0.05734,0.31363,0.141273,34.978,-836.257771,-836.247659,-836.246715,-836.294907,9
148274,C=CC(N)S(=O)(=O)OC,-1.5014,77.95,-0.26691,-0.00937,0.25754,0.14134,37.39,-836.283257,-836.272733,-836.271789,-836.31928,9
148275,C#CC(N)S(=O)(=O)OC,-0.7138,74.98,-0.27193,0.00647,0.2784,0.117142,36.793,-835.047495,-835.036995,-835.036051,-835.083549,9
148276,COS(=O)(=O)CN(C)C,-0.7605,80.43,-0.22708,0.05458,0.28166,0.163359,38.978,-837.479666,-837.468213,-837.467268,-837.517863,9
148277,COS(=O)(=O)C(N)CN,-2.7374,74.88,-0.25027,0.04682,0.29709,0.153952,38.987,-853.539854,-853.528634,-853.52769,-853.576971,9
148278,COS(=O)(=O)CN=CN,-4.9934,76.44,-0.2451,0.00782,0.25292,0.129298,36.685,-852.355887,-852.3451,-852.344156,-852.39369,9
148279,[CH2][N][N][CH]S(=O)(=O)OC,-0.5613,80.29,-0.2663,-0.07804,0.18826,0.103963,32.16,-851.101845,-851.092204,-851.09126,-851.138611,9
148280,C=NNCS(=O)(=O)OC,-0.7318,77.0,-0.23776,-0.0056,0.23216,0.12872,35.935,-852.313497,-852.303001,-852.302057,-852.350747,9
148281,COS(=O)(=O)N1CC1C,-0.9196,75.98,-0.27655,0.05933,0.33588,0.14117,35.623,-836.274382,-836.26424,-836.263296,-836.310565,9
148282,COS(=O)(=O)N1CCC1,1.7099,75.3,-0.25976,0.06389,0.32365,0.142916,33.877,-836.275293,-836.265522,-836.264577,-836.311704,9
148283,COS(=O)(=O)NC1CC1,2.1317,74.37,-0.27163,0.06246,0.33409,0.141991,35.462,-836.276353,-836.26636,-836.265416,-836.312624,9
148284,C=CN(C)S(=O)(=O)OC,0.441,78.58,-0.23512,0.01939,0.25451,0.141093,36.825,-836.286949,-836.276437,-836.275493,-836.32339,9
148285,CC=CNS(=O)(=O)OC,-1.5275,81.05,-0.23156,0.01928,0.25084,0.140691,37.251,-836.296187,-836.28541,-836.284466,-836.333352,9
148286,C=C(C)NS(=O)(=O)OC,-0.0173,77.84,-0.22887,0.02297,0.25184,0.140334,37.444,-836.290401,-836.279582,-836.278638,-836.330318,9
148287,COS(=O)(=O)NC(C)C,-1.7455,78.14,-0.26979,0.05648,0.32627,0.163693,39.579,-837.503446,-837.492127,-837.491183,-837.541232,9
148288,C=CCNS(=O)(=O)OC,-1.0143,77.95,-0.26764,0.00124,0.26888,0.14095,36.779,-836.284986,-836.274283,-836.273339,-836.323037,9
148289,C#CCNS(=O)(=O)OC,1.3709,73.91,-0.27632,0.01777,0.29409,0.116915,36.053,-835.049968,-835.039469,-835.038525,-835.087339,9
148290,COS(=O)(=O)N(C)C=N,0.7622,73.91,-0.26678,0.00487,0.27165,0.130158,35.614,-852.352799,-852.342386,-852.341442,-852.389396,9
148291,COS(=O)(=O)NC(C)=N,0.1568,73.4,-0.27292,0.00217,0.27509,0.129872,35.959,-852.363264,-852.352942,-852.351998,-852.399936,9
148292,COS(=O)(=O)NCCN,-1.8498,74.46,-0.24429,0.05772,0.30201,0.15362,38.445,-853.540476,-853.529243,-853.528299,-853.578506,9
148293,C=NN(C)S(=O)(=O)OC,-0.4764,74.79,-0.25523,-0.01627,0.23896,0.128344,36.243,-852.307821,-852.297216,-852.296272,-852.344501,9
148294,CN=CNS(=O)(=O)OC,0.3821,77.06,-0.26613,0.00218,0.26831,0.129337,35.96,-852.353198,-852.342666,-852.341722,-852.390173,9
148295,COS(=O)(=O)NN1CC1,1.4972,72.88,-0.24193,0.06131,0.30324,0.129884,34.434,-852.281509,-852.271716,-852.270771,-852.31768,9
148296,C=CN(N)S(=O)(=O)OC,0.8542,75.62,-0.23255,0.0223,0.25485,0.129767,36.547,-852.307917,-852.297518,-852.296573,-852.344169,9
148297,CC=NNS(=O)(=O)OC,-0.6276,78.82,-0.25345,-0.01025,0.2432,0.128053,36.359,-852.318801,-852.308119,-852.307175,-852.356076,9
148298,COS(=O)(=O)NN(C)C,0.594,76.39,-0.24338,0.05173,0.29511,0.151996,38.148,-853.503618,-853.492655,-853.491711,-853.54069,9
148299,C=CC1CC1S(C)(=O)=O,0.1651,84.79,-0.25345,0.01191,0.26536,0.152493,36.627,-783.083231,-783.073149,-783.072205,-783.119331,9
148300,C#CC1CC1S(C)(=O)=O,0.8409,82.17,-0.25513,0.02962,0.28475,0.128652,35.899,-781.852291,-781.842523,-781.841579,-781.887395,9
148301,CS(=O)(=O)C1CC1C#N,2.9523,76.96,-0.29597,0.00975,0.30572,0.118404,33.793,-797.957098,-797.947707,-797.946763,-797.991971,9
148302,CS(=O)(=O)C1CC1C=O,1.2115,76.5,-0.25816,-0.02844,0.22972,0.12863,34.669,-819.030256,-819.020486,-819.019542,-819.065966,9
148303,CS(=O)(=O)C1CC1CO,0.3895,79.42,-0.26918,0.04549,0.31467,0.152844,37.214,-820.218926,-820.208624,-820.207679,-820.254939,9
148304,CS(=O)(=O)C1CCC1=O,3.5656,76.4,-0.26656,-0.05275,0.21381,0.129116,34.201,-819.045588,-819.036116,-819.035172,-819.080996,9
148305,CS(=O)(=O)C1CCC1O,4.5163,78.45,-0.26928,0.04024,0.30952,0.153151,36.483,-820.221806,-820.211869,-820.210925,-820.257024,9
148306,CS(=O)(=O)C1=CC=CC1,-3.2157,84.03,-0.24574,-0.05375,0.19199,0.130841,33.007,-781.919783,-781.910905,-781.909961,-781.953975,9
148307,CS(=O)(=O)C1=CCC=C1,-3.4822,83.2,-0.24374,-0.04562,0.19812,0.130514,33.189,-781.918045,-781.909125,-781.908181,-781.952285,9
148308,CS(=O)(=O)C1=CCCC1,3.2188,85.3,-0.26745,-0.02252,0.24493,0.154867,34.587,-783.122117,-783.112705,-783.111761,-783.157009,9
148309,CS(=O)(=O)C1C=CC=C1,1.4037,82.74,-0.23505,-0.04609,0.18896,0.130844,32.948,-781.913676,-781.904836,-781.903892,-781.947776,9
148310,CS(=O)(=O)C1CC=CC1,4.1902,82.0,-0.25793,0.00541,0.26334,0.154666,34.426,-783.120667,-783.111468,-783.110524,-783.15508,9
148311,CS(=O)(=O)C1C=CCC1,4.3851,83.47,-0.25287,-0.00616,0.24671,0.154737,34.503,-783.122098,-783.112799,-783.111854,-783.156789,9
148312,CS(=O)(=O)C1CCCC1,-3.6481,84.98,-0.27541,0.05427,0.32968,0.178517,34.153,-784.326119,-784.317068,-784.316124,-784.360678,9
148313,CS(=O)(=O)C1CCCN1,-3.9414,81.49,-0.22939,0.04807,0.27746,0.167131,35.603,-800.368661,-800.35889,-800.357945,-800.404286,9
148314,CS(=O)(=O)c1ccc[nH]1,-2.581,79.97,-0.2375,-0.00859,0.22891,0.120881,31.961,-797.998934,-797.990332,-797.989388,-798.032826,9
148315,CS(=O)(=O)c1ccco1,3.2036,76.01,-0.25488,-0.02973,0.22515,0.107999,30.857,-817.859204,-817.850725,-817.849781,-817.893139,9
148316,CS(=O)(=O)C1=CCCO1,-3.6943,78.5,-0.23525,-0.01389,0.22136,0.13057,33.251,-819.038745,-819.02938,-819.028436,-819.074082,9
148317,CS(=O)(=O)C1CC=CO1,1.8693,75.87,-0.22755,0.0193,0.24685,0.130521,33.091,-819.043007,-819.033906,-819.032961,-819.077716,9
148318,CS(=O)(=O)C1CCCO1,-4.6525,78.32,-0.25846,0.04795,0.30641,0.154386,34.628,-820.246784,-820.237251,-820.236307,-820.282112,9
148319,CS(=O)(=O)C1=CCNC1,2.4042,81.48,-0.24048,-0.02701,0.21347,0.143514,33.96,-799.156207,-799.146837,-799.145893,-799.191179,9
148320,CS(=O)(=O)C1CCNC1,-4.9699,81.29,-0.24306,0.05464,0.2977,0.167774,35.009,-800.366914,-800.357496,-800.356551,-800.401766,9
148321,CS(=O)(=O)c1cc[nH]c1,-4.9626,78.52,-0.23715,0.00644,0.24359,0.120905,32.121,-797.998903,-797.990253,-797.989308,-798.032943,9
148322,CS(=O)(=O)c1cc[nH]n1,-4.9888,74.72,-0.27247,-0.01732,0.25515,0.109275,30.862,-814.035435,-814.026939,-814.025994,-814.069617,9
148323,CS(=O)(=O)C1C[CH][N]N1,-2.7747,76.18,-0.23776,-0.01168,0.22608,0.131372,33.124,-815.202476,-815.193416,-815.192472,-815.237052,9
148324,CS(=O)(=O)c1ccno1,-1.1507,71.95,-0.29107,-0.05601,0.23506,0.095807,29.973,-833.879198,-833.87079,-833.869846,-833.913244,9
148325,CS(=O)(=O)C1CC=NO1,-1.2271,72.9,-0.25871,-0.01986,0.23885,0.117961,32.411,-835.064424,-835.055377,-835.054433,-835.099341,9
148326,CS(=O)(=O)c1ccoc1,-2.5349,74.01,-0.25624,-0.01912,0.23712,0.108173,30.842,-817.861457,-817.853002,-817.852057,-817.89543,9
148327,CS(=O)(=O)C1=CCOC1,1.5572,78.37,-0.25734,-0.03418,0.22316,0.130485,33.018,-819.0351,-819.025826,-819.024882,-819.070088,9
148328,CS(=O)(=O)C1CC(=O)C1,-1.8205,75.29,-0.26665,-0.04655,0.2201,0.12872,34.412,-819.045647,-819.036171,-819.035227,-819.081202,9
148329,CS(=O)(=O)C1CC(O)C1,0.3131,78.81,-0.273,0.05554,0.32854,0.153278,36.327,-820.23093,-820.221097,-820.220153,-820.2664,9
148330,CS(=O)(=O)C1CCOC1,3.784,77.26,-0.27173,0.05058,0.32231,0.155016,34.191,-820.246184,-820.236863,-820.235919,-820.280993,9
148331,CS(=O)(=O)c1ccon1,-2.3474,71.06,-0.29184,-0.04586,0.24598,0.095793,30.026,-833.880456,-833.872017,-833.871072,-833.915065,9
148332,CS(=O)(=O)C1CC(=O)N1,2.5759,73.74,-0.26764,0.01414,0.28178,0.118188,33.572,-835.117649,-835.108313,-835.107369,-835.15283,9
148333,CS(=O)(=O)C1CN1[CH][NH],-4.4684,78.61,-0.26301,-0.00957,0.25344,0.129937,34.474,-815.18891,-815.179225,-815.17828,-815.224329,9
148334,CS(=O)(=O)C1CN1C=O,-1.5485,73.68,-0.27234,-0.01755,0.25479,0.117811,33.449,-835.086542,-835.077232,-835.076288,-835.120863,9
148335,[CH2][N]N1CC1S(C)(=O)=O,-2.9393,80.64,-0.25231,-0.0279,0.22441,0.128256,35.078,-815.149657,-815.139807,-815.138863,-815.185769,9
148336,CS(=O)(=O)C1CNC1=O,-0.011,73.23,-0.26929,0.00243,0.27172,0.118498,33.459,-835.112813,-835.103415,-835.102471,-835.14781,9
148337,CS(=O)(=O)C1=CNCC1,-4.5729,83.13,-0.21769,-0.0056,0.21209,0.144044,33.998,-799.170786,-799.161523,-799.160579,-799.20539,9
148338,CS(=O)(=O)C1C[N][CH]N1,-1.9997,75.18,-0.24021,0.00205,0.24226,0.132027,32.865,-815.230883,-815.221909,-815.220965,-815.265376,9
148339,CS(=O)(=O)c1cnco1,1.1828,71.4,-0.2788,-0.04414,0.23466,0.096601,29.618,-833.916166,-833.907843,-833.906898,-833.950047,9
148340,CS(=O)(=O)c1c[nH]cn1,5.5346,74.65,-0.25563,-0.00178,0.25385,0.109358,30.849,-814.055288,-814.046824,-814.04588,-814.089147,9
148341,CS(=O)(=O)C1[CH][N]NC1,-2.1057,76.66,-0.2332,-0.01916,0.21404,0.131487,33.067,-815.199561,-815.190456,-815.189512,-815.234388,9
148342,CS(=O)(=O)c1cn[nH]c1,2.6595,74.07,-0.27576,-0.01204,0.26372,0.109576,30.679,-814.037554,-814.0291,-814.028156,-814.071586,9
148343,CS(=O)(=O)c1cnno1,-1.0492,68.5,-0.30509,-0.0793,0.22579,0.083026,29.732,-849.917676,-849.909218,-849.908274,-849.951768,9
148344,CS(=O)(=O)c1cnoc1,0.2249,70.16,-0.29537,-0.04545,0.24992,0.096109,29.83,-833.882767,-833.874419,-833.873475,-833.9168,9
148345,CS(=O)(=O)c1cnon1,0.6103,67.2,-0.31777,-0.07878,0.23899,0.083557,29.161,-849.900876,-849.892532,-849.891588,-849.935538,9
148346,CS(=O)(=O)C1=COCC1,-2.9113,77.85,-0.2415,-0.01232,0.22918,0.13138,32.86,-819.04563,-819.036375,-819.035431,-819.080911,9
148347,CS(=O)(=O)C1C=COC1,3.5009,75.88,-0.23279,-0.00049,0.2323,0.130859,32.999,-819.044098,-819.035053,-819.034109,-819.078573,9
148348,CS(=O)(=O)c1cocn1,-2.9684,70.2,-0.2776,-0.03124,0.24636,0.096611,29.668,-833.919111,-833.910812,-833.909868,-833.952931,9
148349,CS(=O)(=O)C1[CH][N]OC1,1.2322,72.37,-0.26326,-0.03855,0.22471,0.118426,32.232,-835.061045,-835.052119,-835.051174,-835.095437,9
148350,CS(=O)(=O)c1conn1,-0.1112,67.29,-0.30426,-0.06992,0.23434,0.083217,29.606,-849.92103,-849.912647,-849.911703,-849.955005,9
148351,C=CC1NC1S(C)(=O)=O,-1.5289,81.44,-0.25209,0.00671,0.2588,0.141034,35.821,-799.121225,-799.111282,-799.110337,-799.157664,9
148352,C#CC1NC1S(C)(=O)=O,-0.1763,79.17,-0.26071,0.0135,0.27421,0.117164,35.048,-797.886584,-797.876948,-797.876004,-797.921777,9
148353,CS(=O)(=O)C1NC1C#N,2.0942,73.91,-0.28961,-0.00765,0.28196,0.106747,33.064,-813.989871,-813.980579,-813.979635,-814.024848,9
148354,CS(=O)(=O)C1NC1C=O,3.0245,72.83,-0.27311,-0.05128,0.22183,0.117324,33.846,-835.06771,-835.058214,-835.05727,-835.102534,9
148355,CS(=O)(=O)C1NC1CO,0.2645,76.03,-0.26666,0.03853,0.30519,0.141553,36.32,-836.259228,-836.249088,-836.248144,-836.295415,9
148356,CS(=O)(=O)C1NCC1=O,3.7459,73.44,-0.2615,-0.0567,0.2048,0.117735,33.524,-835.083021,-835.073689,-835.072744,-835.117897,9
148357,CS(=O)(=O)C1NCC1O,4.357,75.39,-0.2546,0.04675,0.30135,0.142241,35.385,-836.263811,-836.254178,-836.253233,-836.298694,9
148358,CS(=O)(=O)C1C=CCN1,-2.8933,81.31,-0.23308,-0.00414,0.22894,0.142999,34.203,-799.161419,-799.152083,-799.151139,-799.196287,9
148359,CS(=O)(=O)[C]1[N]CCN1,-2.9621,77.86,-0.24187,-0.0151,0.22677,0.132005,33.167,-815.226316,-815.217073,-815.216129,-815.261138,9
148360,CS(=O)(=O)c1ncc[nH]1,-2.6415,75.67,-0.25169,-0.01861,0.23308,0.109284,30.765,-814.054224,-814.045781,-814.044836,-814.088074,9
148361,CS(=O)(=O)c1ncco1,-2.8354,71.65,-0.26898,-0.03586,0.23312,0.096192,29.867,-833.912597,-833.904102,-833.903158,-833.948192,9
148362,CS(=O)(=O)c1ncno1,-0.4957,67.64,-0.31244,-0.06349,0.24895,0.084051,28.966,-849.935938,-849.927558,-849.926614,-849.970998,9
148363,CS(=O)(=O)c1ncon1,-2.3401,66.92,-0.31052,-0.05863,0.25189,0.084165,28.929,-849.937378,-849.929083,-849.928139,-849.971584,9
148364,CS(=O)(=O)C1=NN=CC1,-1.4085,75.33,-0.29213,-0.07551,0.21662,0.106475,31.622,-814.000061,-813.99122,-813.990275,-814.034646,9
148365,CS(=O)(=O)[C]1CCN[N]1,3.6198,79.41,-0.23615,-0.02615,0.21,0.131712,33.194,-815.201747,-815.19252,-815.191576,-815.236922,9
148366,CS(=O)(=O)c1nnco1,-0.785,67.31,-0.30449,-0.04943,0.25506,0.084084,28.984,-849.946608,-849.938242,-849.937297,-849.981209,9
148367,CS(=O)(=O)C1=NOCC1,2.0128,74.99,-0.26224,-0.03614,0.2261,0.118308,32.531,-835.060012,-835.050649,-835.049705,-835.095988,9
148368,C=CC1OC1S(C)(=O)=O,-0.4204,77.81,-0.26107,-0.00364,0.25743,0.128082,35.138,-819.001492,-818.991578,-818.990634,-819.03778,9
148369,C#CC1OC1S(C)(=O)=O,0.0976,75.44,-0.27496,-0.00345,0.27151,0.104217,34.355,-817.766504,-817.75689,-817.755945,-817.801867,9
148370,CS(=O)(=O)C1(O)CCC1,-1.62,78.59,-0.26161,0.05491,0.31652,0.152881,36.731,-820.235097,-820.225205,-820.224261,-820.270098,9
148371,CS(=O)(=O)C1C=CCO1,-2.3548,77.96,-0.24472,-0.01317,0.23155,0.130316,33.092,-819.041388,-819.032277,-819.031332,-819.075899,9
148372,CS(=O)(=O)C1(O)CNC1,-1.5126,75.04,-0.23935,0.04936,0.28871,0.141575,35.812,-836.268835,-836.259107,-836.258163,-836.303726,9
148373,CS(=O)(=O)CC1CC1O,-2.9522,78.95,-0.26686,0.06247,0.32933,0.152436,37.267,-820.222179,-820.211994,-820.21105,-820.258157,9
148374,CS(=O)(=O)CC1CCC1,2.5929,86.12,-0.27461,0.06152,0.33613,0.177023,36.951,-784.29997,-784.289923,-784.288979,-784.336014,9
148375,CS(=O)(=O)CC1CCN1,1.6138,82.36,-0.23342,0.05724,0.29066,0.166014,36.09,-800.338067,-800.328212,-800.327268,-800.373841,9
148376,CS(=O)(=O)CC1CCO1,1.6343,78.64,-0.25867,0.05126,0.30993,0.153162,35.232,-820.221196,-820.211319,-820.210374,-820.257398,9
148377,CS(=O)(=O)CC1CNC1,2.5016,82.35,-0.23163,0.06082,0.29245,0.166031,35.946,-800.336745,-800.326904,-800.32596,-800.372492,9
148378,CS(=O)(=O)CC1COC1,0.362,78.4,-0.25408,0.05173,0.30581,0.153168,35.144,-820.216807,-820.206889,-820.205945,-820.253219,9
148379,CS(=O)(=O)CC1(O)CC1,-3.2693,78.88,-0.26437,0.05039,0.31476,0.152041,37.661,-820.225973,-820.215903,-820.214959,-820.261251,9
148380,CS(=O)(=O)C=CC1CC1,3.2791,88.74,-0.2645,-0.02929,0.23521,0.15301,36.289,-783.08795,-783.077934,-783.07699,-783.124223,9
148381,C=C(C1CC1)S(C)(=O)=O,-2.5583,85.23,-0.27067,-0.02667,0.244,0.152755,36.599,-783.085903,-783.07592,-783.074976,-783.122132,9
148382,CS(=O)(=O)C#CC1CC1,4.0311,89.29,-0.27176,-0.01314,0.25862,0.129866,35.006,-781.852504,-781.842595,-781.841651,-781.889458,9
148383,CS(=O)(=O)CCC1CC1,1.3553,87.0,-0.27598,0.05995,0.33593,0.176338,37.947,-784.298168,-784.287678,-784.286733,-784.335115,9
148384,CS(=O)(=O)C=CC1CN1,1.9262,84.67,-0.26074,-0.04433,0.21641,0.14174,35.324,-799.12418,-799.114262,-799.113318,-799.160748,9
148385,C=C(C1CN1)S(C)(=O)=O,-1.0366,81.76,-0.25803,-0.03583,0.2222,0.141582,35.604,-799.124277,-799.114449,-799.113505,-799.160147,9
148386,CS(=O)(=O)C#CC1CN1,2.0833,85.81,-0.26528,-0.0252,0.24008,0.118686,34.004,-797.889087,-797.879342,-797.878398,-797.925692,9
148387,CS(=O)(=O)CCC1CN1,-1.4216,83.04,-0.25442,0.05996,0.31438,0.165112,36.974,-800.336922,-800.326613,-800.325669,-800.373782,9
148388,CS(=O)(=O)C=CC1CO1,2.4635,81.11,-0.27836,-0.04049,0.23787,0.128947,34.461,-819.009356,-818.999677,-818.998733,-819.04499,9
148389,C=C(C1CO1)S(C)(=O)=O,-1.1505,78.07,-0.27843,-0.03909,0.23934,0.128696,34.856,-819.007049,-818.997304,-818.99636,-819.042691,9
148390,CS(=O)(=O)C#CC1CO1,2.5244,81.18,-0.2903,-0.03597,0.25433,0.105652,33.303,-817.765934,-817.75625,-817.755306,-817.802832,9
148391,CS(=O)(=O)CCC1CO1,-2.2037,79.65,-0.27776,0.06103,0.33879,0.152313,36.227,-820.219086,-820.20887,-820.207926,-820.255786,9
148392,C=CCC=CS(C)(=O)=O,-3.5013,90.38,-0.27054,-0.03161,0.23893,0.15163,37.659,-783.096509,-783.085859,-783.084915,-783.133775,9
148393,C#CCC=CS(C)(=O)=O,1.3427,86.59,-0.27478,-0.03566,0.23912,0.127705,36.983,-781.863865,-781.853467,-781.852523,-781.90046,9
148394,C=CCC(=C)S(C)(=O)=O,-2.6805,87.88,-0.27117,-0.02668,0.24449,0.151598,37.877,-783.095625,-783.085061,-783.084116,-783.132282,9
148395,C#CCC(=C)S(C)(=O)=O,-2.348,83.54,-0.27805,-0.03115,0.2469,0.127638,37.189,-781.864614,-781.854313,-781.853369,-781.900564,9
148396,C=CC(C=C)S(C)(=O)=O,-0.4641,89.56,-0.25479,-0.02811,0.22668,0.151008,38.412,-783.092774,-783.081922,-783.080977,-783.130277,9
148397,C#CC(C=C)S(C)(=O)=O,1.0643,85.49,-0.26191,-0.01881,0.2431,0.127218,37.505,-781.856996,-781.846486,-781.845542,-781.893318,9
148398,C#CC(C#C)S(C)(=O)=O,0.558,82.34,-0.26861,-0.01474,0.25387,0.103128,36.866,-780.622166,-780.611847,-780.610903,-780.657865,9
148399,C=CCC#CS(C)(=O)=O,2.6806,89.62,-0.27402,-0.01985,0.25417,0.128534,36.35,-781.857911,-781.847363,-781.846419,-781.896253,9
148400,C#CCC#CS(C)(=O)=O,3.9404,83.84,-0.27985,-0.02303,0.25682,0.104554,35.678,-780.622898,-780.612581,-780.611637,-780.660829,9
148401,C=CC=CCS(C)(=O)=O,-2.4972,97.13,-0.23573,-0.04454,0.19119,0.151743,37.742,-783.106962,-783.096328,-783.095384,-783.144102,9
148402,C#CC=CCS(C)(=O)=O,-0.7656,92.9,-0.24371,-0.04233,0.20138,0.127672,37.06,-781.872288,-781.861815,-781.860871,-781.909041,9
148403,C=CC(=C)CS(C)(=O)=O,2.2349,88.85,-0.24644,-0.03853,0.20791,0.151734,37.834,-783.101766,-783.091338,-783.090394,-783.137945,9
148404,C#CC(=C)CS(C)(=O)=O,-2.1046,85.68,-0.25109,-0.04564,0.20545,0.127565,37.217,-781.869769,-781.859471,-781.858527,-781.90595,9
148405,C=CC#CCS(C)(=O)=O,-0.7448,94.44,-0.24036,-0.0366,0.20376,0.127954,36.738,-781.873664,-781.862956,-781.862012,-781.91194,9
148406,C#CC#CCS(C)(=O)=O,-2.6608,92.33,-0.25849,-0.04059,0.2179,0.104399,35.851,-780.64955,-780.63946,-780.638516,-780.685538,9
148407,C=CCCCS(C)(=O)=O,-3.087,89.67,-0.26369,0.01063,0.27432,0.175246,39.255,-784.307583,-784.296473,-784.295529,-784.345441,9
148408,C#CCCCS(C)(=O)=O,-2.419,85.44,-0.27088,0.0397,0.31058,0.151348,38.599,-783.076838,-783.065979,-783.065034,-783.113986,9
148409,CS(=O)(=O)C=CCC#N,-0.0153,81.03,-0.29699,-0.05306,0.24393,0.117428,34.909,-797.970202,-797.960169,-797.959225,-798.006625,9
148410,C=C(CC#N)S(C)(=O)=O,1.1839,78.4,-0.30165,-0.04738,0.25427,0.1173,35.123,-797.970598,-797.960644,-797.959699,-798.006445,9
148411,C=CC(=CN)S(C)(=O)=O,4.3854,87.66,-0.22161,-0.02932,0.19229,0.141804,37.678,-799.165107,-799.154885,-799.153941,-799.200321,9
148412,C=CC(C#N)S(C)(=O)=O,-1.0108,80.06,-0.28314,-0.03734,0.2458,0.116758,35.52,-797.960239,-797.950013,-797.949069,-797.996702,9
148413,C#CC(C#N)S(C)(=O)=O,-0.5479,77.35,-0.29148,-0.03646,0.25502,0.092645,34.863,-796.724608,-796.714597,-796.713653,-796.760253,9
148414,CS(=O)(=O)C#CCC#N,-1.3239,78.89,-0.29904,-0.04018,0.25886,0.094186,33.668,-796.727036,-796.717076,-796.716132,-796.764641,9
148415,CS(=O)(=O)CC=CC#N,-4.6115,85.49,-0.2816,-0.0677,0.2139,0.117437,34.917,-797.975994,-797.965882,-797.964938,-798.012662,9
148416,C=C(C#N)CS(C)(=O)=O,0.1744,80.09,-0.28399,-0.07067,0.21332,0.11728,35.116,-797.972345,-797.962405,-797.961461,-798.008314,9
148417,CS(=O)(=O)CC#CC#N,-5.5881,85.92,-0.2915,-0.06239,0.22911,0.093974,33.728,-796.744214,-796.734385,-796.733441,-796.780581,9
148418,CS(=O)(=O)CCCC#N,0.6283,80.4,-0.29528,0.01896,0.31424,0.141188,36.471,-799.183732,-799.17327,-799.172326,-799.220603,9
148419,CS(=O)(=O)C=CCC=O,1.3201,82.17,-0.26787,-0.05325,0.21462,0.127493,35.868,-819.043004,-819.032585,-819.031641,-819.080329,9
148420,CS(=O)(=O)C=CCCO,-3.1741,84.41,-0.27993,-0.03045,0.24948,0.151701,38.288,-820.231138,-820.220157,-820.219213,-820.26865,9
148421,C=C(CC=O)S(C)(=O)=O,-0.5349,78.85,-0.26871,-0.04562,0.22309,0.127296,36.12,-819.040279,-819.029819,-819.028874,-819.078035,9
148422,C=C(CCO)S(C)(=O)=O,-0.1736,81.45,-0.26786,-0.03467,0.23319,0.151956,38.5,-820.230989,-820.220196,-820.219252,-820.267605,9
148423,C=CC(C=O)S(C)(=O)=O,1.8573,79.3,-0.26533,-0.05839,0.20694,0.127569,36.257,-819.040951,-819.030562,-819.029618,-819.07715,9
148424,CS(=O)(=O)C#CCC=O,-0.3129,80.75,-0.27596,-0.05127,0.22469,0.104154,34.703,-817.803994,-817.793583,-817.792639,-817.842787,9
148425,CS(=O)(=O)C#CCCO,2.627,83.35,-0.27506,-0.01561,0.25945,0.128673,36.983,-818.994485,-818.983613,-818.982669,-819.03535,9
148426,CS(=O)(=O)CC=CC=O,0.9093,84.88,-0.26298,-0.07937,0.18361,0.127965,35.709,-819.049793,-819.039466,-819.038522,-819.086812,9
148427,CS(=O)(=O)CC=CCO,2.0756,83.1,-0.26063,-0.02104,0.23959,0.151469,38.507,-820.230851,-820.219759,-820.218815,-820.268975,9
148428,C=C(C=O)CS(C)(=O)=O,0.0437,79.03,-0.26378,-0.07742,0.18636,0.127913,35.885,-819.048389,-819.038262,-819.037317,-819.084429,9
148429,C=C(CO)CS(C)(=O)=O,-0.8012,81.08,-0.25963,-0.01075,0.24888,0.151819,38.416,-820.234991,-820.224355,-820.223411,-820.271339,9
148430,CS(=O)(=O)CC#CC=O,-0.77,81.32,-0.28177,-0.08153,0.20024,0.104199,34.734,-817.814487,-817.804115,-817.803171,-817.85213,9
148431,CS(=O)(=O)CC#CCO,-1.2852,83.04,-0.26291,0.00051,0.26342,0.127962,37.31,-818.999618,-818.988639,-818.987695,-819.038773,9
148432,CS(=O)(=O)CCCC=O,-0.6634,80.77,-0.26167,-0.03442,0.22725,0.15122,37.415,-820.254088,-820.243199,-820.242255,-820.292068,9
148433,CS(=O)(=O)CCCCO,-0.0045,83.54,-0.26884,0.05525,0.32409,0.175501,39.811,-821.441942,-821.430552,-821.429608,-821.479997,9
148434,CS(=O)(=O)C=CC(=N)N,3.5702,83.66,-0.25233,-0.06186,0.19047,0.129716,36.87,-815.223419,-815.21316,-815.212216,-815.259611,9
148435,C=C(C(=N)N)S(C)(=O)=O,-4.278,79.94,-0.25896,-0.0484,0.21056,0.129941,36.828,-815.222287,-815.21226,-815.211315,-815.257677,9
148436,CS(=O)(=O)C#CC(=N)N,3.2285,83.2,-0.26189,-0.04991,0.21198,0.106212,35.813,-813.979476,-813.969197,-813.968252,-814.01678,9
148437,CS(=O)(=O)CCC(=N)N,2.8384,80.81,-0.24891,0.0289,0.27781,0.153083,38.556,-816.436562,-816.425769,-816.424824,-816.473949,9
148438,CS(=O)(=O)C=CC=NO,-2.6498,89.02,-0.25935,-0.07276,0.18659,0.116753,35.53,-835.052355,-835.042334,-835.04139,-835.088204,9
148439,CS(=O)(=O)C=CC(N)=O,-2.1155,78.66,-0.26886,-0.07031,0.19855,0.117312,36.093,-835.128078,-835.117781,-835.116837,-835.164389,9
148440,C=C(C=NO)S(C)(=O)=O,-2.8158,80.78,-0.25885,-0.06692,0.19193,0.116337,35.971,-835.04703,-835.03692,-835.035976,-835.082794,9
148441,C=C(C(N)=O)S(C)(=O)=O,-3.3559,75.18,-0.27249,-0.05681,0.21568,0.117652,36.005,-835.126745,-835.116762,-835.115818,-835.162092,9
148442,C=CC(=NO)S(C)(=O)=O,-2.5332,79.22,-0.27056,-0.06999,0.20057,0.116179,35.811,-835.037096,-835.026968,-835.026024,-835.073075,9
148443,CS(=O)(=O)C#CC=NO,3.4235,86.26,-0.26429,-0.07146,0.19283,0.093237,34.349,-833.807169,-833.797039,-833.796095,-833.845081,9
148444,CS(=O)(=O)C#CC(N)=O,1.6908,77.88,-0.28323,-0.05971,0.22352,0.093909,34.959,-833.883291,-833.872974,-833.87203,-833.92065,9
148445,CS(=O)(=O)CCC=NO,-2.699,80.93,-0.26297,-0.01037,0.2526,0.139847,37.443,-836.257379,-836.246742,-836.245798,-836.294422,9
148446,CS(=O)(=O)CCC(N)=O,-3.3772,76.02,-0.263,0.0138,0.2768,0.140422,37.924,-836.340128,-836.329187,-836.328243,-836.378199,9
148447,CS(=O)(=O)C=CN1CC1,-3.8305,87.65,-0.24191,-0.01714,0.22477,0.141486,35.273,-799.128756,-799.118966,-799.118022,-799.164368,9
148448,CS(=O)(=O)CCN1CC1,3.9548,82.75,-0.24962,0.05872,0.30834,0.164955,36.708,-800.32779,-800.317766,-800.316821,-800.363425,9
148449,C=CC(N)=CS(C)(=O)=O,3.971,91.15,-0.23126,-0.05196,0.1793,0.141511,37.418,-799.168119,-799.15798,-799.157036,-799.203789,9
148450,C#CC(N)=CS(C)(=O)=O,3.7087,86.78,-0.23422,-0.04712,0.1871,0.117054,37.041,-797.933334,-797.923267,-797.922323,-797.968796,9
148451,C#CC(=CN)S(C)(=O)=O,-4.7718,85.3,-0.22109,-0.02272,0.19837,0.116926,37.814,-797.938019,-797.92753,-797.926585,-797.973596,9
148452,CS(=O)(=O)C=C(N)C#N,-0.2149,80.49,-0.25688,-0.06902,0.18786,0.106437,35.204,-814.034202,-814.024387,-814.023443,-814.069625,9
148453,CS(=O)(=O)C=CN=CN,6.6669,93.9,-0.23098,-0.03552,0.19546,0.129224,37.067,-815.229565,-815.219021,-815.218077,-815.265847,9
148454,C=C(N=CN)S(C)(=O)=O,-4.4991,84.37,-0.2324,-0.01724,0.21516,0.128793,37.653,-815.224896,-815.214255,-815.213311,-815.261111,9
148455,CS(=O)(=O)C(C#N)=CN,-3.3701,79.19,-0.25188,-0.04342,0.20846,0.106996,35.344,-814.0429,-814.032881,-814.031936,-814.078294,9
148456,CS(=O)(=O)CCN=CN,-4.3077,84.79,-0.24096,0.02112,0.26208,0.152801,38.392,-816.426717,-816.415881,-816.414937,-816.463947,9
148457,CS(=O)(=O)C=C(N)C=O,0.8439,80.6,-0.24522,-0.08493,0.16029,0.117398,35.747,-835.116324,-835.106386,-835.105442,-835.152044,9
148458,CS(=O)(=O)C=C(N)CO,3.1456,80.19,-0.22925,-0.00974,0.21951,0.141613,37.887,-836.301408,-836.291048,-836.290104,-836.337503,9
148459,CS(=O)(=O)[CH]C=NC=O,0.1245,83.85,-0.26335,-0.04479,0.21856,0.117973,34.716,-835.124517,-835.114648,-835.113704,-835.16025,9
148460,C=C(NC=O)S(C)(=O)=O,0.3007,77.85,-0.26474,-0.04826,0.21648,0.117247,35.18,-835.117155,-835.107218,-835.106274,-835.152794,9
148461,CS(=O)(=O)CCNC=O,1.6746,78.42,-0.26289,0.0169,0.27979,0.14089,36.65,-836.323139,-836.312518,-836.311573,-836.360776,9
148462,C=NNC=CS(C)(=O)=O,4.3676,94.34,-0.23214,-0.03522,0.19692,0.128758,36.236,-815.187131,-815.176989,-815.176044,-815.223045,9
148463,[CH2][N][N][CH]CS(C)(=O)=O,0.5488,87.83,-0.2466,-0.05368,0.19292,0.127676,35.859,-815.185589,-815.175163,-815.174219,-815.22312,9
148464,C=NNCCS(C)(=O)=O,-2.7214,85.48,-0.23292,-0.00185,0.23107,0.151881,37.758,-816.381731,-816.37092,-816.369975,-816.4193,9
148465,CS(=O)(=O)CC(=N)NO,-0.3847,74.02,-0.25916,-0.00943,0.24973,0.129336,36.521,-852.309793,-852.299641,-852.298696,-852.345538,9
148466,C=COC=CS(C)(=O)=O,2.8626,88.66,-0.24511,-0.02445,0.22066,0.127953,36.166,-819.02485,-819.014592,-819.013647,-819.061132,9
148467,C=COC(=C)S(C)(=O)=O,-3.1248,82.66,-0.24971,-0.0255,0.22421,0.127456,36.492,-819.01809,-819.007825,-819.006881,-819.054281,9
148468,C#CC(C=O)S(C)(=O)=O,1.6526,76.0,-0.27093,-0.06173,0.2092,0.103244,35.629,-817.805475,-817.795178,-817.794234,-817.841728,9
148469,C=CC(CO)S(C)(=O)=O,1.9789,81.44,-0.26167,-0.01385,0.24782,0.151232,38.935,-820.227144,-820.216077,-820.215133,-820.264248,9
148470,C#CC(CO)S(C)(=O)=O,1.8052,78.29,-0.26812,0.0084,0.27652,0.127424,38.111,-818.994366,-818.98361,-818.982666,-819.030657,9
148471,C=CC(=O)CS(C)(=O)=O,-1.9296,80.41,-0.2683,-0.07923,0.18907,0.128079,35.896,-819.05413,-819.043876,-819.042932,-819.09072,9
148472,C#CC(=O)CS(C)(=O)=O,1.5865,76.99,-0.28467,-0.08648,0.19819,0.104064,35.119,-817.814555,-817.804548,-817.803604,-817.850582,9
148473,C=CC(O)CS(C)(=O)=O,0.5986,82.35,-0.26178,0.00731,0.26909,0.151802,37.908,-820.236472,-820.226105,-820.225161,-820.272443,9
148474,C#CC(O)CS(C)(=O)=O,1.6663,78.31,-0.27826,0.01358,0.29184,0.12777,37.561,-818.997697,-818.987359,-818.986414,-819.033473,9
148475,C=COCCS(C)(=O)=O,-1.6662,83.76,-0.23402,0.02514,0.25916,0.151068,37.857,-820.226865,-820.215868,-820.214924,-820.264976,9
148476,CS(=O)(=O)C(C=O)=CN,2.5965,77.78,-0.25178,-0.05874,0.19304,0.11847,35.094,-835.125848,-835.116147,-835.115203,-835.16072,9
148477,CS(=O)(=O)C(=CN)CO,-3.9072,79.83,-0.22811,-0.00619,0.22192,0.141689,38.362,-836.296269,-836.285676,-836.284732,-836.332138,9
148478,C=NOCCS(C)(=O)=O,-2.8674,81.35,-0.26554,-0.01577,0.24977,0.138946,36.957,-836.243632,-836.232835,-836.231891,-836.281385,9
148479,CS(=O)(=O)CN1CCC1,3.6074,83.62,-0.23489,0.06436,0.29925,0.165337,35.972,-800.337229,-800.327311,-800.326366,-800.37285,9
148480,CS(=O)(=O)CNC1CC1,-2.4339,83.03,-0.23675,0.06104,0.29779,0.164898,37.632,-800.336195,-800.325876,-800.324932,-800.372511,9
148481,C=CCNCS(C)(=O)=O,0.5009,87.56,-0.2393,0.00826,0.24756,0.163625,38.53,-800.339005,-800.327952,-800.327008,-800.376991,9
148482,C#CCNCS(C)(=O)=O,-2.4993,82.16,-0.24729,0.0297,0.27699,0.140066,37.957,-799.112651,-799.102017,-799.101073,-799.149278,9
148483,CS(=O)(=O)C(N)=CC#N,2.4004,80.2,-0.2533,-0.06244,0.19086,0.106595,35.104,-814.038098,-814.028272,-814.027328,-814.073389,9
148484,CS(=O)(=O)CNCC#N,0.901,76.98,-0.26609,0.00872,0.27481,0.129838,35.856,-815.218626,-815.2084,-815.207456,-815.254959,9
148485,CS(=O)(=O)C(N)=CC=O,1.713,81.18,-0.25143,-0.07046,0.18097,0.116916,36.078,-835.107511,-835.097352,-835.096407,-835.143415,9
148486,CS(=O)(=O)CNCC=O,0.3573,76.99,-0.25635,-0.03344,0.22291,0.13995,36.89,-836.291306,-836.280676,-836.279732,-836.328503,9
148487,CS(=O)(=O)CNCCO,2.5828,80.22,-0.25109,0.06185,0.31294,0.164175,39.056,-837.479891,-837.468696,-837.467752,-837.517546,9
148488,CS(=O)(=O)CN=CNO,-4.0035,79.5,-0.24463,-0.0111,0.23353,0.128543,36.846,-852.298207,-852.287672,-852.286727,-852.335061,9
148489,CS(=O)(=O)CNC(N)=O,1.5843,73.65,-0.25725,0.03481,0.29206,0.129603,37.301,-852.395116,-852.384541,-852.383597,-852.432307,9
148490,CS(=O)(=O)[CH][N]N1CC1,-0.0498,82.89,-0.23329,-0.04612,0.18717,0.128379,34.884,-815.141841,-815.131989,-815.131044,-815.179846,9
148491,CS(=O)(=O)[C]([NH])N1CC1,-2.4021,79.25,-0.26166,-0.01969,0.24197,0.129801,34.715,-815.18571,-815.175957,-815.175013,-815.22149,9
148492,[CH2]C=NC(=N)S(C)(=O)=O,-2.0571,86.01,-0.23578,-0.0327,0.20308,0.129206,36.524,-815.218734,-815.208469,-815.207525,-815.254912,9
148493,CS(=O)(=O)C=NNC=O,-0.8486,80.82,-0.27608,-0.06192,0.21416,0.104833,34.359,-851.144059,-851.13402,-851.133076,-851.180676,9
148494,CS(=O)(=O)C(=N)NC=O,0.9805,74.28,-0.28152,-0.06122,0.2203,0.105922,34.118,-851.177141,-851.167279,-851.166334,-851.213079,9
148495,CS(=O)(=O)CNNC=O,1.635,73.79,-0.25757,0.02392,0.28149,0.129135,36.263,-852.336358,-852.326008,-852.325063,-852.372946,9
148496,C#CC(=NO)S(C)(=O)=O,-2.0855,78.25,-0.26886,-0.06716,0.2017,0.092176,35.405,-833.80752,-833.797448,-833.796504,-833.843707,9
148497,CS(=O)(=O)CN(O)C=N,-1.7376,77.58,-0.22168,0.00882,0.2305,0.128258,36.639,-852.297168,-852.286851,-852.285907,-852.333597,9
148498,CS(=O)(=O)C(=O)C1CC1,1.7965,79.62,-0.2569,-0.05702,0.19988,0.128788,35.059,-819.042332,-819.032238,-819.031293,-819.079461,9
148499,CS(=O)(=O)C(O)C1CC1,-2.5051,79.31,-0.27255,0.04711,0.31966,0.152762,36.896,-820.22301,-820.213039,-820.212095,-820.258491,9
148500,CS(=O)(=O)COC1CC1,0.0632,80.28,-0.2569,0.04831,0.30521,0.151824,36.61,-820.206117,-820.195856,-820.194912,-820.242961,9
148501,CS(=O)(=O)C(=O)C1CN1,-0.3325,76.22,-0.26751,-0.07039,0.19712,0.117683,33.977,-835.078541,-835.068663,-835.067719,-835.115004,9
148502,CS(=O)(=O)C(O)C1CN1,-2.0168,75.39,-0.26126,0.05016,0.31142,0.141797,35.913,-836.267618,-836.257761,-836.256817,-836.30277,9
148503,C=CCC(=O)S(C)(=O)=O,-0.9633,80.98,-0.25724,-0.05852,0.19872,0.127036,36.656,-819.046343,-819.035565,-819.034621,-819.084033,9
148504,C#CCC(=O)S(C)(=O)=O,-0.496,77.38,-0.26339,-0.06408,0.19931,0.10301,35.994,-817.812355,-817.801817,-817.800872,-817.849411,9
148505,C=CCC(O)S(C)(=O)=O,-2.4455,82.64,-0.26182,-0.00104,0.26078,0.151092,38.85,-820.228679,-820.21773,-820.216786,-820.265703,9
148506,C#CCC(O)S(C)(=O)=O,-3.527,78.48,-0.28143,0.01905,0.30048,0.127087,38.043,-819.000161,-818.989477,-818.988532,-819.036491,9
148507,C=CCOCS(C)(=O)=O,-3.8619,83.31,-0.27622,-0.00488,0.27134,0.150922,37.673,-820.217685,-820.206732,-820.205788,-820.25574,9
148508,C#CCOCS(C)(=O)=O,-3.5031,79.25,-0.27886,0.00836,0.28722,0.126855,36.986,-818.982354,-818.971618,-818.970674,-819.019874,9
148509,CS(=O)(=O)C(=O)C=CN,-5.7861,84.51,-0.23677,-0.05831,0.17846,0.117157,36.694,-835.120714,-835.110073,-835.109129,-835.157431,9
148510,CS(=O)(=O)C(=O)C(=N)N,-3.4304,73.13,-0.25815,-0.0907,0.16745,0.105302,35.935,-851.164254,-851.154023,-851.153079,-851.200045,9
148511,CS(=O)(=O)C(O)C(=N)N,-3.7965,73.68,-0.25817,-0.0063,0.25187,0.129623,37.051,-852.361336,-852.351243,-852.350298,-852.397421,9
148512,CS(=O)(=O)COC(=N)N,-4.2856,73.88,-0.25951,0.03947,0.29898,0.129262,36.82,-852.363312,-852.352878,-852.351934,-852.400569,9
148513,CS(=O)(=O)C(=O)N1CC1,-1.7129,75.63,-0.2602,-0.03388,0.22632,0.117478,34.007,-835.086203,-835.076363,-835.075418,-835.122246,9
148514,[CH2]C=NC(=O)S(C)(=O)=O,-1.4508,82.03,-0.25273,-0.04482,0.20791,0.117404,35.39,-835.124376,-835.114269,-835.113324,-835.160296,9
148515,CS(=O)(=O)C(=O)NC=N,-0.7737,76.01,-0.27262,-0.05809,0.21453,0.106497,34.062,-851.185902,-851.176033,-851.175089,-851.221698,9
148516,CS(=O)(=O)CO[N]C=N,-6.4902,78.34,-0.22799,0.00709,0.23508,0.12804,37.348,-852.305862,-852.295165,-852.294221,-852.34326,9
148517,C=NNC(=O)S(C)(=O)=O,-1.6141,78.48,-0.267,-0.05639,0.21061,0.104959,34.497,-851.143801,-851.133841,-851.132897,-851.179598,9
148518,C=CC1CN1S(C)(=O)=O,2.7967,82.71,-0.27873,-0.00674,0.27199,0.140831,35.762,-799.123841,-799.11391,-799.112966,-799.159692,9
148519,C#CC1CN1S(C)(=O)=O,2.0823,80.38,-0.27606,0.00887,0.28493,0.116876,35.022,-797.890676,-797.881029,-797.880085,-797.926072,9
148520,CS(=O)(=O)N1CC1C#N,1.5194,74.8,-0.31164,-0.0126,0.29904,0.106475,33.018,-813.993113,-813.98381,-813.982865,-814.028296,9
148521,CS(=O)(=O)N1CC1CN,3.7969,79.77,-0.25313,0.05261,0.30574,0.153543,37.214,-816.381904,-816.371534,-816.37059,-816.418281,9
148522,CS(=O)(=O)N1CC1C=O,0.1881,74.45,-0.27272,-0.05024,0.22248,0.116721,34.031,-835.071736,-835.062069,-835.061125,-835.107506,9
148523,CS(=O)(=O)N1CC1CO,2.3632,76.12,-0.28085,0.0462,0.32705,0.140814,36.427,-836.259994,-836.249767,-836.248823,-836.296356,9
148524,CS(=O)(=O)N1CCC1=O,-2.2456,73.52,-0.27738,-0.00873,0.26865,0.118704,32.787,-835.119461,-835.110181,-835.109237,-835.154752,9
148525,CS(=O)(=O)n1cccc1,-1.032,77.93,-0.22988,0.00034,0.23022,0.12028,31.702,-797.992935,-797.984411,-797.983467,-798.026739,9
148526,CS(=O)(=O)N1CC=CC1,-2.455,79.39,-0.24183,0.00911,0.25094,0.143254,33.482,-799.166267,-799.157084,-799.156139,-799.201439,9
148527,CS(=O)(=O)N1C=CCC1,-2.9959,81.12,-0.2192,0.01362,0.23282,0.143253,33.74,-799.169965,-799.160718,-799.159774,-799.204746,9
148528,CS(=O)(=O)N1CCCC1,2.7031,81.58,-0.24595,0.07082,0.31677,0.167545,34.969,-800.375372,-800.365802,-800.364857,-800.411002,9
148529,CS(=O)(=O)n1cccn1,-1.5513,74.68,-0.26588,-0.0145,0.25138,0.108764,30.432,-814.033336,-814.024988,-814.024043,-814.067078,9
148530,CS(=O)(=O)N1CC[CH][N]1,4.2207,77.89,-0.24473,-0.0175,0.22723,0.131172,32.861,-815.204632,-815.1956,-815.194656,-815.239019,9
148531,CS(=O)(=O)N1CCCN1,-0.4377,78.45,-0.22245,0.05705,0.2795,0.155696,34.55,-816.388823,-816.379511,-816.378566,-816.423536,9
148532,CS(=O)(=O)N1CCCO1,-1.7411,74.86,-0.24859,0.05782,0.30641,0.14248,33.916,-836.253552,-836.244323,-836.243379,-836.287976,9
148533,CS(=O)(=O)n1ccnc1,-1.0666,73.44,-0.25008,-0.01281,0.23727,0.108842,30.462,-814.049031,-814.040657,-814.039713,-814.082822,9
148534,CS(=O)(=O)N1CC(N)C1,-2.2677,79.03,-0.24732,0.06141,0.30873,0.154634,36.07,-816.394596,-816.38461,-816.383666,-816.431404,9
148535,CS(=O)(=O)N1C=NCC1,0.0651,76.66,-0.24789,0.00778,0.25567,0.132157,32.457,-815.231206,-815.222124,-815.22118,-815.266109,9
148536,CS(=O)(=O)N1CC(=O)C1,-1.0761,72.65,-0.26861,-0.04111,0.2275,0.117701,33.106,-835.092563,-835.083343,-835.082399,-835.128602,9
148537,CS(=O)(=O)N1CC(O)C1,1.0405,75.16,-0.26156,0.05583,0.31739,0.141804,35.307,-836.273741,-836.263907,-836.262963,-836.310398,9
148538,CS(=O)(=O)N1C=CCN1,2.1652,78.34,-0.21978,0.00044,0.22022,0.131132,33.424,-815.177377,-815.168192,-815.167248,-815.212457,9
148539,CS(=O)(=O)N1C=CCO1,1.3836,76.05,-0.22574,-0.01231,0.21343,0.117377,32.928,-835.033281,-835.024127,-835.023182,-835.068699,9
148540,CS(=O)(=O)NC1CC1N,-0.8759,78.89,-0.23029,0.0578,0.28809,0.154082,37.417,-816.392813,-816.382697,-816.381753,-816.428595,9
148541,CS(=O)(=O)NC1CC1O,2.4214,74.86,-0.25298,0.05883,0.31181,0.141076,36.683,-836.272528,-836.262478,-836.261534,-836.308581,9
148542,CS(=O)(=O)NC1CCC1,2.5014,82.24,-0.26886,0.0607,0.32956,0.165804,36.427,-800.350856,-800.340948,-800.340004,-800.386927,9
148543,CS(=O)(=O)NC1CNC1,2.148,78.46,-0.23608,0.06056,0.29664,0.154839,35.277,-816.389351,-816.379621,-816.378676,-816.425543,9
148544,CS(=O)(=O)NC1COC1,0.2342,74.65,-0.25776,0.0473,0.30506,0.14179,34.722,-836.266078,-836.256254,-836.25531,-836.302379,9
148545,CS(=O)(=O)NCC1CC1,-2.5505,82.61,-0.26859,0.07042,0.33901,0.165462,37.177,-800.348719,-800.338461,-800.337517,-800.385507,9
148546,CS(=O)(=O)NCC1CN1,-1.466,79.12,-0.26024,0.05691,0.31715,0.154255,36.206,-816.387244,-816.377137,-816.376192,-816.423964,9
148547,CS(=O)(=O)NCC1CO1,-2.1743,75.73,-0.27244,0.06461,0.33705,0.141402,35.424,-836.269857,-836.259774,-836.25883,-836.307687,9
148548,C=CN(C=C)S(C)(=O)=O,-0.8995,85.71,-0.2233,-0.00905,0.21425,0.140645,37.003,-799.147368,-799.13721,-799.136266,-799.182945,9
148549,C=CC=CNS(C)(=O)=O,1.5082,96.4,-0.21299,-0.02286,0.19013,0.140726,37.253,-799.163564,-799.153154,-799.15221,-799.200108,9
148550,C#CC=CNS(C)(=O)=O,0.6036,89.89,-0.22058,-0.02186,0.19872,0.116481,36.776,-797.930589,-797.920266,-797.919322,-797.967078,9
148551,C=CC(=C)NS(C)(=O)=O,2.9084,84.92,-0.23006,-0.03566,0.1944,0.140318,37.597,-799.155543,-799.145157,-799.144213,-799.191735,9
148552,C#CC(=C)NS(C)(=O)=O,2.7939,82.09,-0.23872,-0.03415,0.20457,0.116534,36.711,-797.924277,-797.91422,-797.913276,-797.959883,9
148553,C=CCCNS(C)(=O)=O,-2.2572,85.73,-0.26351,0.00891,0.27242,0.164307,38.593,-800.356788,-800.345884,-800.34494,-800.394398,9
148554,C#CCCNS(C)(=O)=O,-1.7748,81.63,-0.26973,0.04049,0.31022,0.140323,37.997,-799.126739,-799.116025,-799.115081,-799.164045,9
148555,C=CN(C=N)S(C)(=O)=O,0.0978,80.61,-0.23904,-0.01123,0.22781,0.130002,35.692,-815.212002,-815.202102,-815.201158,-815.247316,9
148556,CS(=O)(=O)NC=CC#N,-3.7814,82.86,-0.25281,-0.04108,0.21173,0.10648,34.464,-814.036928,-814.027064,-814.02612,-814.072914,9
148557,CS(=O)(=O)NC=CCN,-2.4573,86.03,-0.2293,0.01219,0.24149,0.153045,38.761,-816.406728,-816.395708,-816.394764,-816.44422,9
148558,C=C(C#N)NS(C)(=O)=O,-0.5998,76.31,-0.26614,-0.05824,0.2079,0.106029,34.754,-814.026434,-814.016641,-814.015696,-814.062264,9
148559,C=C(CN)NS(C)(=O)=O,3.5087,80.87,-0.22901,0.01951,0.24852,0.153166,38.868,-816.408647,-816.397922,-816.396978,-816.445029,9
148560,CS(=O)(=O)NCCC#N,3.0193,76.05,-0.28805,0.02323,0.31128,0.130192,35.859,-815.236071,-815.225866,-815.224922,-815.272585,9
148561,CS(=O)(=O)NCCCN,-3.0979,82.97,-0.24266,0.06279,0.30545,0.177029,39.996,-817.611366,-817.600005,-817.59906,-817.649387,9
148562,C=CN(C=O)S(C)(=O)=O,0.9829,75.79,-0.25554,-0.02844,0.2271,0.117336,34.861,-835.111065,-835.101236,-835.100292,-835.14646,9
148563,CS(=O)(=O)NC=CC=O,3.2678,83.77,-0.24644,-0.04902,0.19742,0.117232,35.05,-835.112969,-835.102943,-835.101999,-835.149195,9
148564,CS(=O)(=O)NC=CCO,-2.9066,82.46,-0.23313,0.00818,0.24131,0.14037,37.966,-836.287411,-836.276575,-836.275631,-836.324817,9
148565,C=C(C=O)NS(C)(=O)=O,0.0646,75.6,-0.25408,-0.07752,0.17656,0.116457,35.581,-835.101441,-835.091389,-835.090445,-835.137389,9
148566,C=C(CO)NS(C)(=O)=O,1.9254,77.18,-0.237,0.01183,0.24883,0.140458,38.061,-836.288174,-836.277594,-836.27665,-836.324521,9
148567,CS(=O)(=O)NCCC=O,0.0366,76.91,-0.26183,-0.03684,0.22499,0.139986,36.894,-836.301949,-836.291181,-836.290237,-836.339997,9
148568,CS(=O)(=O)NCCCO,-1.7363,79.26,-0.26983,0.05853,0.32836,0.164356,39.245,-837.490206,-837.478989,-837.478045,-837.528139,9
148569,[CH2][N]N(C=C)S(C)(=O)=O,1.0829,82.19,-0.22822,-0.03766,0.19056,0.128053,36.305,-815.171817,-815.161689,-815.160745,-815.207293,9
148570,CS(=O)(=O)NCC=NO,-1.3859,76.8,-0.26788,-0.01288,0.255,0.128672,36.827,-852.302549,-852.29206,-852.291115,-852.339697,9
148571,CS(=O)(=O)NCC(N)=O,4.811,72.11,-0.27393,0.00399,0.27792,0.12963,36.955,-852.390116,-852.379601,-852.378656,-852.427227,9
148572,CS(=O)(=O)N=CN1CC1,-4.6222,82.67,-0.26366,-0.02801,0.23565,0.130271,34.024,-815.197117,-815.187532,-815.186588,-815.232632,9
148573,C=CN=CNS(C)(=O)=O,-0.0082,91.12,-0.229,-0.02565,0.20335,0.128919,36.139,-815.22274,-815.21249,-815.211546,-815.25936,9
148574,C=CC(=N)NS(C)(=O)=O,3.7928,80.56,-0.26298,-0.05065,0.21233,0.129513,36.286,-815.221177,-815.211053,-815.210109,-815.257032,9
148575,C#CC(=N)NS(C)(=O)=O,3.4686,78.13,-0.27225,-0.04922,0.22303,0.105633,35.479,-813.988153,-813.978288,-813.977343,-814.023446,9
148576,CS(=O)(=O)NC(=N)C#N,-0.3114,72.68,-0.29673,-0.07441,0.22232,0.094968,33.676,-830.086959,-830.077376,-830.076432,-830.122135,9
148577,CS(=O)(=O)N=CNC=O,-0.3941,78.22,-0.28645,-0.05808,0.22837,0.106742,33.384,-851.193132,-851.183547,-851.182603,-851.228598,9
148578,CS(=O)(=O)N(C=N)C=O,1.9635,71.34,-0.26857,-0.04044,0.22813,0.105638,33.931,-851.165093,-851.155237,-851.154292,-851.200926,9
148579,CS(=O)(=O)NC(=N)C=O,0.8858,71.42,-0.28166,-0.09577,0.18589,0.105575,34.382,-851.163875,-851.154073,-851.153129,-851.19934,9
148580,CS(=O)(=O)NC(=N)CO,2.7323,73.17,-0.2688,0.0023,0.2711,0.12969,36.776,-852.356554,-852.346229,-852.345285,-852.392583,9
148581,C=CC(=O)NS(C)(=O)=O,-2.8522,77.02,-0.27918,-0.06139,0.21779,0.11729,35.228,-835.125505,-835.115573,-835.114628,-835.161072,9
148582,C#CC(=O)NS(C)(=O)=O,2.3905,73.71,-0.29214,-0.06106,0.23108,0.093242,34.432,-833.885929,-833.876196,-833.875251,-833.921189,9
148583,CS(=O)(=O)NC(=O)CN,-2.0848,72.82,-0.24939,-0.01256,0.23683,0.129647,36.74,-852.378774,-852.368313,-852.367369,-852.41504,9
148584,C=NN(C=O)S(C)(=O)=O,0.112,73.35,-0.26651,-0.04678,0.21973,0.105024,34.051,-851.136579,-851.126879,-851.125935,-851.171716,9
148585,CS(=O)(=O)NN1CCC1,-3.4061,80.12,-0.24824,0.06062,0.30886,0.153895,35.271,-816.367882,-816.358273,-816.357328,-816.403107,9
148586,CS(=O)(=O)N(N)C1CC1,-0.1823,79.23,-0.259,0.05443,0.31343,0.153427,37.327,-816.362385,-816.352264,-816.35132,-816.398035,9
148587,CS(=O)(=O)NNC1CC1,2.2736,79.72,-0.25299,0.06045,0.31344,0.153762,36.631,-816.366057,-816.356025,-816.355081,-816.402265,9
148588,C=CCN(N)S(C)(=O)=O,-0.3422,82.3,-0.25511,0.00988,0.26499,0.152425,38.622,-816.370983,-816.36012,-816.359175,-816.407789,9
148589,C#CCN(N)S(C)(=O)=O,0.4756,77.95,-0.26373,0.03052,0.29425,0.128628,37.852,-815.138402,-815.127849,-815.126905,-815.175046,9
148590,C=CC=NNS(C)(=O)=O,2.7857,92.61,-0.23872,-0.04994,0.18878,0.128406,36.214,-815.191187,-815.181025,-815.180081,-815.227226,9
148591,C#CC=NNS(C)(=O)=O,-2.2728,87.24,-0.24713,-0.05414,0.19299,0.104248,35.574,-813.952586,-813.942588,-813.941644,-813.988253,9
148592,C=CCNNS(C)(=O)=O,1.8098,82.21,-0.25389,0.00454,0.25843,0.152889,37.814,-816.374553,-816.363923,-816.362979,-816.411569,9
148593,C#CCNNS(C)(=O)=O,1.1904,78.7,-0.2587,0.02586,0.28456,0.128801,37.171,-815.140836,-815.130394,-815.12945,-815.177441,9
148594,CS(=O)(=O)NN=CC#N,-1.8391,80.79,-0.27827,-0.07797,0.2003,0.093786,33.636,-830.054097,-830.044407,-830.043463,-830.089692,9
148595,CS(=O)(=O)NNCC#N,-1.2767,73.63,-0.28492,0.00184,0.28676,0.118534,35.008,-831.245884,-831.235973,-831.235029,-831.281782,9
148596,CS(=O)(=O)N(N)CCO,-0.5319,75.75,-0.25755,0.05075,0.3083,0.152926,39.072,-853.507295,-853.496303,-853.495359,-853.544304,9
148597,CS(=O)(=O)NN=CC=O,-1.3734,81.02,-0.26663,-0.08159,0.18504,0.104481,34.373,-851.133549,-851.123621,-851.122677,-851.169608,9
148598,CS(=O)(=O)NN=CCO,-2.3397,79.28,-0.26158,-0.02677,0.23481,0.128146,37.057,-852.315682,-852.305096,-852.304152,-852.352563,9
148599,CS(=O)(=O)NNCC=O,-0.3895,73.38,-0.26131,-0.03815,0.22316,0.128572,36.096,-852.319617,-852.30917,-852.308225,-852.356778,9
148600,CS(=O)(=O)NNCCO,0.8879,75.78,-0.25594,0.05506,0.311,0.152976,38.501,-853.507773,-853.496826,-853.495882,-853.545079,9
148601,CS(=O)(=O)N(O)C1CC1,0.9067,76.7,-0.26269,0.03894,0.30163,0.139992,36.986,-836.222393,-836.212301,-836.211357,-836.257788,9
148602,CS(=O)(=O)NOC1CC1,3.1704,77.79,-0.27064,0.04933,0.31997,0.140053,36.034,-836.21737,-836.207339,-836.206395,-836.253729,9
148603,C=CCN(O)S(C)(=O)=O,-0.466,79.26,-0.26976,0.00353,0.27329,0.13939,37.628,-836.234007,-836.223526,-836.222582,-836.270164,9
148604,C#CCN(O)S(C)(=O)=O,-1.4617,75.4,-0.27026,0.02189,0.29215,0.115268,37.397,-834.999705,-834.989263,-834.988319,-835.03544,9
148605,C=CCONS(C)(=O)=O,1.7416,80.56,-0.25804,-0.00661,0.25143,0.139404,37.211,-836.226814,-836.21626,-836.215316,-836.263861,9
148606,C#CCONS(C)(=O)=O,0.4056,77.06,-0.26591,0.0054,0.27131,0.115379,36.552,-834.989479,-834.979021,-834.978077,-835.026738,9
148607,CS(=O)(=O)N(O)CCN,-2.3835,76.32,-0.24678,0.05131,0.29809,0.152326,39.419,-853.491218,-853.480146,-853.479202,-853.527845,9
148608,CS(=O)(=O)NOCCN,3.5451,77.06,-0.25006,0.0494,0.29946,0.152196,38.596,-853.482217,-853.471061,-853.470116,-853.520224,9
148609,CS(=O)(=O)OC1CC1N,-0.6709,74.65,-0.22713,0.0548,0.28193,0.141588,36.224,-836.276577,-836.266621,-836.265677,-836.312171,9
148610,CS(=O)(=O)OC1CCC1,-0.3166,77.89,-0.27911,0.05701,0.33612,0.153865,35.024,-820.236019,-820.226448,-820.225504,-820.271546,9
148611,CS(=O)(=O)OC1CNC1,-0.2609,74.53,-0.23106,0.05469,0.28575,0.142556,34.252,-836.268555,-836.259013,-836.258069,-836.304688,9
148612,CS(=O)(=O)OCC1CC1,1.8567,79.26,-0.28359,0.06242,0.34601,0.152978,36.013,-820.233256,-820.22306,-820.222115,-820.270766,9
148613,CS(=O)(=O)OCC1CN1,0.795,75.85,-0.25993,0.05257,0.3125,0.141781,34.982,-836.271867,-836.261856,-836.260912,-836.309128,9
148614,C=CC=COS(C)(=O)=O,0.1935,89.71,-0.22401,-0.02393,0.20008,0.127895,34.089,-819.040314,-819.03077,-819.029826,-819.076155,9
148615,C#CC=COS(C)(=O)=O,-1.0167,83.66,-0.23921,-0.03183,0.20738,0.104105,35.304,-817.808228,-817.798201,-817.797257,-817.844386,9
148616,C=CC(=C)OS(C)(=O)=O,0.2724,81.32,-0.24324,-0.03688,0.20636,0.127656,36.209,-819.036007,-819.025825,-819.024881,-819.072781,9
148617,C#CC(=C)OS(C)(=O)=O,0.3927,78.86,-0.2428,-0.03159,0.21121,0.103442,33.622,-817.800281,-817.79114,-817.790196,-817.834603,9
148618,C=CCCOS(C)(=O)=O,1.1397,82.06,-0.26858,0.00594,0.27452,0.151869,37.311,-820.242786,-820.231939,-820.230994,-820.281189,9
148619,C#CCCOS(C)(=O)=O,0.6125,77.55,-0.27033,0.03616,0.30649,0.128136,36.565,-819.012041,-819.001612,-819.000668,-819.049261,9
148620,CS(=O)(=O)OC=CCN,-2.9083,80.45,-0.2463,0.00479,0.25109,0.140805,37.299,-836.288868,-836.278208,-836.277264,-836.326264,9
148621,C=C(CN)OS(C)(=O)=O,0.1644,76.88,-0.24538,0.00973,0.25511,0.140492,37.537,-836.290654,-836.280083,-836.279139,-836.327471,9
148622,CS(=O)(=O)OCCCN,2.6001,79.27,-0.24454,0.06336,0.3079,0.164702,38.685,-837.496343,-837.485146,-837.484202,-837.534926,9
148623,CS(=O)(=O)OCC=NN,-3.0722,78.94,-0.2439,-0.01384,0.23006,0.128936,36.421,-852.324497,-852.314097,-852.313153,-852.361767,9
148624,CS(=O)(=O)OCC(=N)N,-0.3386,73.67,-0.25039,0.01239,0.26278,0.12975,36.535,-852.36632,-852.355927,-852.354983,-852.403853,9
148625,[CH2][N][N][CH]OS(C)(=O)=O,-0.5817,80.02,-0.25158,-0.041,0.21058,0.104447,33.976,-851.125918,-851.116,-851.115056,-851.162367,9
148626,[CH2]C=C[N]OS(C)(=O)=O,-3.7895,86.18,-0.26594,-0.06265,0.20329,0.11598,35.209,-835.058681,-835.048674,-835.04773,-835.094654,9
148627,C#C[CH][N]OS(C)(=O)=O,-0.8173,81.65,-0.26784,-0.06227,0.20557,0.091457,34.669,-833.815319,-833.805311,-833.804366,-833.851386,9
148628,CS(=O)(=O)O[N][CH]CN,-4.2639,78.24,-0.26198,-0.02687,0.23511,0.12842,36.736,-852.307147,-852.296611,-852.295667,-852.343985,9
148629,C1=CC2=CNSC2=NN1,-1.8099,90.65,-0.15899,-0.00837,0.15062,0.100771,28.3,-755.830951,-755.823727,-755.822783,-755.862798,9
148630,C1=NNc2ccsc2N1,-1.1113,82.93,-0.17055,-0.0123,0.15825,0.101497,27.655,-755.842092,-755.835108,-755.834163,-755.873814,9
148631,C1=NOc2ccsc2N1,-1.3976,79.76,-0.17596,-0.02256,0.1534,0.086744,24.05,-775.694468,-775.688439,-775.687495,-775.72524,9
148632,C1=Cc2sccc2NN1,-0.6734,91.08,-0.18337,-0.02489,0.15848,0.113034,28.449,-739.784589,-739.777485,-739.776541,-739.81631,9
148633,C1=Nc2cscc2NN1,3.9613,88.57,-0.15875,0.00105,0.1598,0.099465,25.71,-755.830828,-755.824062,-755.823118,-755.862847,9
148634,[CH]1[N]c2ccsc2NN1,1.0175,84.98,-0.19778,-0.02405,0.17373,0.10149,27.396,-755.838847,-755.831892,-755.830948,-755.870423,9
148635,C1=Cc2sccc2ON1,0.9959,87.25,-0.17736,-0.03536,0.142,0.099867,27.753,-759.635515,-759.628517,-759.627573,-759.667194,9
148636,C1=NC2C=[SH]C=C2ON1,-2.6947,83.85,-0.18907,-0.01193,0.17714,0.087328,25.643,-775.694424,-775.687647,-775.686703,-775.726764,9
148637,C1=Cc2ccsc2ON1,-1.2905,85.83,-0.18031,-0.02809,0.15222,0.099741,27.828,-759.631345,-759.624336,-759.623392,-759.663008,9
148638,C1=CC2N=CNOC2=[SH]1,-1.699,80.75,-0.17652,-0.02081,0.15571,0.086861,23.844,-775.681094,-775.675052,-775.674108,-775.711928,9
148639,C1=Cc2cnsc2ON1,3.6874,81.67,-0.19719,-0.04127,0.15592,0.088279,26.506,-775.684012,-775.677188,-775.676244,-775.715628,9
148640,C1=Cc2sccc2NO1,0.4327,86.61,-0.17838,-0.03476,0.14362,0.099885,27.705,-759.635053,-759.628025,-759.627081,-759.666792,9
148641,NC12CC1CNS2(=O)=O,5.0778,73.95,-0.24129,0.05835,0.29964,0.133058,33.295,-815.199887,-815.191277,-815.190333,-815.232935,9
148642,NC12CC1COS2(=O)=O,4.413,70.2,-0.26265,0.04338,0.30603,0.121633,31.429,-835.093031,-835.084979,-835.084035,-835.125496,9
148643,NC12CC1NS(=O)(=O)C2,5.1561,73.41,-0.23065,0.0523,0.28295,0.133091,32.936,-815.198576,-815.190199,-815.189255,-815.231457,9
148644,NC12CC1ONS2(=O)=O,-3.5565,67.92,-0.26436,0.01018,0.27454,0.108534,31.493,-851.070213,-851.062125,-851.061181,-851.102681,9
148645,NC12CC1OS(=O)(=O)C2,-5.0982,69.78,-0.25036,0.04809,0.29845,0.12057,31.847,-835.085,-835.076838,-835.075894,-835.117771,9
148646,NC12CC(C1)NS2(=O)=O,-5.3807,73.72,-0.25612,0.04585,0.30197,0.133972,31.936,-815.192678,-815.184752,-815.183807,-815.224798,9
148647,NC12CC(C1)OS2(=O)=O,-6.0362,70.06,-0.2638,0.03772,0.30152,0.121272,31.142,-835.077193,-835.069368,-835.068424,-835.109285,9
148648,NC12CNC(=S)NC1C2,5.722,91.97,-0.19815,0.00231,0.20046,0.14898,32.703,-758.255672,-758.247362,-758.246418,-758.288712,9
148649,NC12CNS(=O)(=O)C1C2,5.1736,73.65,-0.25168,0.0447,0.29638,0.133504,32.711,-815.197325,-815.189018,-815.188074,-815.230231,9
148650,NC12COS(=O)(=O)C1C2,-5.4728,70.31,-0.25783,0.04959,0.30742,0.121232,31.611,-835.088658,-835.080584,-835.07964,-835.121206,9
148651,NC1C2CC1NC(=S)N2,-6.0954,90.37,-0.1959,0.00745,0.20335,0.148934,32.366,-758.247386,-758.239126,-758.238182,-758.280568,9
148652,NC1C2CC1S(=O)(=O)N2,-5.3477,73.45,-0.25691,0.05047,0.30738,0.134656,31.246,-815.186894,-815.179127,-815.178183,-815.218974,9
148653,NC1C2CC1S(=O)(=O)O2,-5.5501,69.74,-0.2678,0.04201,0.30981,0.122035,30.405,-835.071708,-835.064067,-835.063123,-835.103718,9
148654,NC1C2CC2NS1(=O)=O,-4.6037,73.76,-0.244,0.04633,0.29033,0.13325,32.745,-815.193696,-815.185144,-815.1842,-815.227272,9
148655,NC1C2CC2OS1(=O)=O,4.5689,69.96,-0.26889,0.04529,0.31418,0.121143,31.318,-835.083665,-835.075606,-835.074662,-835.116282,9
148656,Nc1c2n(sc1=O)CC2,-4.5089,87.68,-0.16765,-0.00948,0.15817,0.109345,28.167,-776.911086,-776.903581,-776.902636,-776.943374,9
148657,NC1C2CNC(=S)NC12,-6.5478,93.54,-0.19714,0.00347,0.20061,0.149181,32.208,-758.199692,-758.191433,-758.190489,-758.232821,9
148658,NC1C2CNS(=O)(=O)C12,-4.4555,72.99,-0.24391,0.0419,0.28581,0.134046,32.243,-815.194679,-815.186333,-815.185389,-815.228258,9
148659,NC1C2COS(=O)(=O)C12,-5.5861,69.52,-0.25106,0.04477,0.29583,0.121534,31.14,-835.083003,-835.074796,-835.073852,-835.116021,9
148660,NC1C2CS(=O)(=O)NC12,-5.4586,73.8,-0.24153,0.05149,0.29302,0.133308,32.657,-815.198844,-815.190326,-815.189382,-815.232376,9
148661,NC1C2CS(=O)(=O)OC12,-5.8407,70.0,-0.25904,0.04636,0.3054,0.121365,31.164,-835.084909,-835.076839,-835.075895,-835.117757,9
148662,NC1C2NS(=O)(=O)OC12,-5.3418,66.25,-0.25558,0.03609,0.29167,0.109566,30.686,-851.119802,-851.111737,-851.110792,-851.153049,9
148663,NC1C2ONS(=O)(=O)C12,-2.1408,67.29,-0.25081,0.00513,0.25594,0.109041,30.795,-851.062613,-851.054627,-851.053683,-851.095216,9
148664,NC1CC12CNC(=S)N2,6.1103,92.64,-0.1963,0.00716,0.20346,0.148038,33.052,-758.253063,-758.244471,-758.243527,-758.286711,9
148665,NC1CC1c1cccs1,1.2605,93.11,-0.21437,-0.00222,0.21215,0.146157,32.627,-724.935913,-724.927387,-724.926443,-724.970236,9
148666,NC1CC1c1ccns1,4.3553,90.02,-0.23442,-0.01847,0.21595,0.134865,31.318,-740.990013,-740.981767,-740.980823,-741.023789,9
148667,NC1CC1c1ccsc1,2.0039,93.95,-0.2115,0.00059,0.21209,0.146356,32.557,-724.936623,-724.928236,-724.927292,-724.970435,9
148668,NC1CC1c1ccsn1,1.0947,89.46,-0.23,-0.01901,0.21099,0.134394,31.508,-740.989791,-740.981494,-740.98055,-741.023763,9
148669,NC1CC1c1cncs1,2.5302,88.72,-0.23146,-0.01847,0.21299,0.134759,31.423,-740.991372,-740.983026,-740.982082,-741.025567,9
148670,NC1CC1c1cnns1,5.4751,86.72,-0.24534,-0.04269,0.20265,0.122469,30.761,-757.018599,-757.010406,-757.009462,-757.052332,9
148671,NC1CC1c1cnsc1,4.1063,89.45,-0.22819,-0.02017,0.20802,0.1349,31.231,-740.989073,-740.980915,-740.979971,-741.022675,9
148672,NC1CC1c1cnsn1,3.1248,85.14,-0.23776,-0.04278,0.19498,0.122949,30.257,-757.04327,-757.035181,-757.034236,-757.077083,9
148673,NC1CC1c1cscn1,1.001,88.62,-0.2287,-0.01707,0.21163,0.134498,31.48,-740.993279,-740.984908,-740.983964,-741.028359,9
148674,NC1CC1c1csnn1,3.9895,86.46,-0.23955,-0.04471,0.19484,0.122402,30.699,-757.020786,-757.012684,-757.011739,-757.054345,9
148675,NC1CC1c1nccs1,0.9672,90.17,-0.22482,-0.0151,0.20972,0.134534,31.607,-740.994955,-740.98659,-740.985646,-741.02907,9
148676,NC1CC1c1ncns1,3.4662,85.71,-0.24216,-0.0342,0.20796,0.123139,30.333,-757.050578,-757.042415,-757.041471,-757.084451,9
148677,NC1CC1c1ncsn1,0.7615,85.22,-0.2373,-0.03471,0.20259,0.122926,30.332,-757.049781,-757.041654,-757.04071,-757.083766,9
148678,NC1CC1c1nncs1,1.9236,85.67,-0.24449,-0.03073,0.21376,0.12244,30.681,-757.025898,-757.017665,-757.016721,-757.059989,9
148679,NC(=S)NCC1CC1N,6.9314,95.98,-0.19147,0.01484,0.20631,0.169771,37.759,-759.441228,-759.430849,-759.429905,-759.478344,9
148680,NC1(CS(N)(=O)=O)CC1,-0.1325,78.11,-0.22518,0.0611,0.28628,0.154229,37.847,-816.401943,-816.391917,-816.390972,-816.437087,9
148681,NC1CC1CS(N)(=O)=O,2.0694,78.8,-0.24541,0.06662,0.31203,0.154758,37.349,-816.401569,-816.391465,-816.390521,-816.437393,9
148682,NC1(CS(=O)(=O)O)CC1,-0.3998,74.4,-0.24895,0.04291,0.29186,0.141895,36.656,-836.289738,-836.279914,-836.27897,-836.32486,9
148683,NC1CC1CS(=O)(=O)O,3.2261,75.04,-0.25057,0.05278,0.30335,0.142363,36.227,-836.287413,-836.277535,-836.27659,-836.323051,9
148684,NC1CC1(N)S(=O)(=O)O,2.014,71.37,-0.24594,0.04172,0.28766,0.13039,37.334,-852.335997,-852.325862,-852.324918,-852.371011,9
148685,NC1(S(N)(=O)=O)CC1O,1.2722,71.28,-0.2473,0.04676,0.29406,0.130949,36.665,-852.333524,-852.323817,-852.322873,-852.367969,9
148686,NC1CC1(O)S(N)(=O)=O,2.4862,71.36,-0.2501,0.05215,0.30225,0.130382,36.963,-852.329106,-852.319201,-852.318257,-852.363859,9
148687,NC1CC1OS(N)(=O)=O,-1.6944,70.69,-0.24312,0.04849,0.29161,0.130943,33.495,-852.327166,-852.318448,-852.317504,-852.360565,9
148688,NC1CC1S(=O)(=O)NO,4.7467,72.92,-0.25322,0.03364,0.28686,0.130957,35.724,-852.266675,-852.257017,-852.256073,-852.301289,9
148689,[NH]C1=[SH]NC2=C1CC2N,-3.1628,90.9,-0.20771,-0.02081,0.1869,0.122681,32.013,-756.999495,-756.991029,-756.990085,-757.032885,9
148690,Nc1cc2c(s1)CC=C2,-1.5904,94.1,-0.16841,-0.00439,0.16402,0.122051,29.998,-723.761962,-723.754141,-723.753197,-723.794576,9
148691,Nc1cc2c(s1)C=CC2,0.8112,97.01,-0.17271,-0.01138,0.16133,0.123221,30.781,-723.765184,-723.757343,-723.756399,-723.797527,9
148692,Nc1cc2c(s1)CCC2,1.3626,95.59,-0.16987,0.02517,0.19504,0.145992,29.45,-724.967588,-724.959988,-724.959044,-725.000028,9
148693,Nc1cc2c(s1)NCC2,0.2667,92.58,-0.16429,0.01871,0.183,0.136079,31.567,-741.004295,-740.996087,-740.995143,-741.037155,9
148694,Nc1cc2cc[nH]c2s1,0.2044,90.11,-0.17663,0.02082,0.19745,0.112605,30.452,-739.826689,-739.818885,-739.817941,-739.858927,9
148695,[NH]C1=[SH]N2NC=CC2=C1,-6.2103,91.16,-0.16388,-0.02005,0.14383,0.098385,25.935,-755.812408,-755.805855,-755.804911,-755.843687,9
148696,Nc1cc2ccoc2s1,-2.0157,85.14,-0.17456,0.01116,0.18572,0.098612,26.291,-759.690712,-759.683951,-759.683006,-759.722208,9
148697,Nc1cc2c(s1)OCC2,1.1269,87.27,-0.15594,0.02048,0.17642,0.121395,26.365,-760.876366,-760.869555,-760.868611,-760.908064,9
148698,NC1Cc2ccsc2C1,1.2363,92.91,-0.21358,-0.00144,0.21214,0.147831,31.257,-724.963977,-724.956035,-724.95509,-724.996791,9
148699,[NH][C]1Cc2ccsc2N1,-1.54,90.18,-0.19147,-0.00605,0.18542,0.111588,27.45,-739.827075,-739.820155,-739.819211,-739.858717,9
148700,Nc1cc2ccsc2[nH]1,3.2899,89.47,-0.16078,0.02374,0.18452,0.110736,28.15,-739.826024,-739.818758,-739.817814,-739.857951,9
148701,Nc1cc2ccsc2o1,-2.5102,85.14,-0.17346,0.01071,0.18417,0.098973,28.099,-759.697946,-759.690616,-759.689672,-759.730016,9
148702,Nc1cc2ccsc2s1,-2.4232,100.81,-0.17914,-0.00166,0.17748,0.095852,29.891,-1082.685456,-1082.677494,-1082.67655,-1082.718791,9
148703,Nc1cc2ccsn2c1,0.6285,92.7,-0.16603,-0.00797,0.15806,0.11051,29.498,-739.80637,-739.798831,-739.797887,-739.838469,9
148704,Nc1cc2ccsn2n1,-0.1158,87.13,-0.1855,-0.01883,0.16667,0.099582,27.618,-755.856007,-755.848927,-755.847983,-755.887742,9
148705,[NH][C]1CC2CN2C(=S)N1,2.2905,93.34,-0.21897,-0.05142,0.16755,0.124984,29.161,-757.051873,-757.044299,-757.043355,-757.084558,9
148706,NC1CC2CN2S1(=O)=O,-0.8635,74.37,-0.25624,0.03873,0.29497,0.133163,32.38,-815.18943,-815.180945,-815.180001,-815.222725,9
148707,Nc1cc2c(s1)CNC2,-1.5698,91.38,-0.18664,0.00941,0.19605,0.136307,31.419,-741.003076,-740.994832,-740.993887,-741.0361,9
148708,Nc1cc2cnoc2s1,4.0201,81.8,-0.20718,-0.00963,0.19755,0.088297,27.764,-775.717058,-775.709823,-775.708879,-775.748928,9
148709,NC1Cc2cnsc2C1,3.6252,88.13,-0.24032,-0.02224,0.21808,0.136358,30.017,-741.014542,-741.006799,-741.005855,-741.047238,9
148710,[NH][C]1Cc2cnsc2N1,-1.1198,85.73,-0.2166,-0.02367,0.19293,0.100585,27.893,-755.879602,-755.872257,-755.871313,-755.912098,9
148711,Nc1cc2cnsc2[nH]1,5.7783,85.13,-0.17605,0.00433,0.18038,0.099502,26.653,-755.8787,-755.871783,-755.870838,-755.91031,9
148712,Nc1cc2cnsc2o1,-4.9632,80.94,-0.18918,-0.00939,0.17979,0.087606,26.699,-775.748735,-775.741698,-775.740754,-775.780533,9
148713,Nc1scc2c1CC2N,-1.0175,92.98,-0.18808,0.00574,0.19382,0.13437,33.555,-740.966378,-740.957518,-740.956574,-741.000065,9
148714,Nc1cc2c(s1)COC2,-3.4181,87.84,-0.18033,0.01448,0.19481,0.121855,29.871,-760.880343,-760.872121,-760.871176,-760.913902,9
148715,NC1Cc2c1csc2O,-0.6213,88.2,-0.20252,0.00124,0.20376,0.121591,32.609,-760.841845,-760.832973,-760.832029,-760.876135,9
148716,NC1Cc2c1nsc2O,-0.0232,83.75,-0.23375,-0.01815,0.2156,0.110558,31.18,-776.895467,-776.887103,-776.886159,-776.928715,9
148717,NC1Cc2cscc2C1,1.6765,93.76,-0.22455,-0.00411,0.22044,0.147735,31.344,-724.966193,-724.958337,-724.957393,-724.998761,9
148718,[NH][C]1Cc2cscc2N1,0.7342,91.13,-0.20377,-0.00755,0.19622,0.112322,29.065,-739.835897,-739.828542,-739.827598,-739.868105,9
148719,Nc1cc2cscc2[nH]1,4.6381,93.32,-0.16317,0.00946,0.17263,0.11065,28.194,-739.829661,-739.822566,-739.821621,-739.861268,9
148720,Nc1cc2cscc2o1,-3.649,88.92,-0.1785,-8e-05,0.17842,0.099187,27.957,-759.70548,-759.698449,-759.697505,-759.737032,9
148721,Nc1scc2c1C(N)C2,1.3987,92.72,-0.1886,0.00617,0.19477,0.134263,33.607,-740.966153,-740.957213,-740.956269,-741.00011,9
148722,NC1Cc2csc(O)c21,2.8168,87.81,-0.20284,0.00319,0.20603,0.121815,32.438,-760.841263,-760.832644,-760.8317,-760.874759,9
148723,NC1Cc2csnc2C1,-2.3235,89.46,-0.23839,-0.02467,0.21372,0.136068,30.221,-741.019043,-741.011366,-741.010422,-741.051525,9
148724,[NH][C]1Cc2csnc2N1,-0.033,86.74,-0.21906,-0.02568,0.19338,0.100988,27.652,-755.892906,-755.88585,-755.884906,-755.924826,9
148725,Nc1cc2c(s1)CCN2,0.3136,92.37,-0.16604,0.01644,0.18248,0.136236,31.574,-741.00791,-740.999746,-740.998802,-741.040679,9
148726,NC1=[SH]N2CCN=C2C1,-3.8244,90.49,-0.17132,-0.02055,0.15077,0.122364,27.741,-757.045683,-757.038371,-757.037426,-757.077955,9
148727,Nc1cc2ncoc2s1,-2.8659,80.93,-0.18384,0.00285,0.18669,0.087187,25.032,-775.74891,-775.742333,-775.741389,-775.780324,9
148728,NC1Cc2ncsc2C1,1.4749,88.84,-0.22629,-0.01922,0.20707,0.136296,30.144,-741.019838,-741.012062,-741.011117,-741.052625,9
148729,[NH][C]1Cc2ncsc2N1,1.1649,86.52,-0.20285,-0.02276,0.18009,0.099883,26.397,-755.880538,-755.873783,-755.872839,-755.912106,9
148730,Nc1cc2ncsc2[nH]1,2.4367,86.09,-0.1891,-0.00349,0.18561,0.101116,29.069,-755.884967,-755.877416,-755.876472,-755.917146,9
148731,Nc1cc2ncsc2o1,-2.1096,81.84,-0.19172,-0.01387,0.17785,0.088607,27.683,-775.752606,-775.745378,-775.744434,-775.784562,9
148732,Nc1cc2ncsn2c1,-0.9703,89.57,-0.17392,-0.0249,0.14902,0.098891,28.337,-755.862399,-755.855056,-755.854112,-755.894411,9
148733,NC1CC2NC(=S)NC12,-6.8336,90.09,-0.19624,0.00474,0.20098,0.148489,32.289,-758.255624,-758.247067,-758.246123,-758.289672,9
148734,Nc1cc2[nH]ccc2s1,-1.0768,91.26,-0.15811,0.02639,0.1845,0.111376,29.849,-739.830435,-739.82266,-739.821716,-739.862875,9
148735,Nc1cc2[nH]cnc2s1,-1.758,86.75,-0.16956,0.01859,0.18815,0.100097,28.34,-755.887424,-755.879975,-755.879031,-755.919554,9
148736,[NH]C1=[SH]NC2=C1C(N)C2,1.0513,90.88,-0.20787,-0.02323,0.18464,0.122548,32.174,-757.001928,-756.993442,-756.992498,-757.035309,9
148737,NC1Cc2nnsc2C1,4.1235,85.26,-0.25044,-0.04927,0.20117,0.123789,29.621,-757.044749,-757.036999,-757.036055,-757.077481,9
148738,[NH][C]1Cc2nscc2N1,-0.1281,86.99,-0.21499,-0.0292,0.18579,0.100493,28.016,-755.88603,-755.878848,-755.877904,-755.918112,9
148739,Nc1cc2nscc2o1,-4.6784,85.09,-0.19561,-0.01913,0.17648,0.087728,26.587,-775.75788,-775.751115,-775.75017,-775.789253,9
148740,NC1Cc2nsc(O)c21,3.5197,83.36,-0.23459,-0.01533,0.21926,0.110524,31.09,-776.894907,-776.886639,-776.885695,-776.928025,9
148741,NC1Cc2nsnc2C1,3.2245,85.13,-0.24974,-0.04812,0.20162,0.124375,29.168,-757.072608,-757.065099,-757.064155,-757.105013,9
148742,Nc1cc2occc2s1,2.1997,87.12,-0.17081,0.01187,0.18268,0.098996,28.201,-759.698239,-759.690832,-759.689888,-759.730438,9
148743,Nc1cc2c(s1)CCO2,-0.6848,87.9,-0.17426,0.0119,0.18616,0.123338,30.806,-760.885068,-760.876816,-760.875872,-760.918339,9
148744,Nc1cc2ocnc2s1,-3.1144,82.73,-0.18294,-0.00161,0.18133,0.087562,26.903,-775.755304,-775.748129,-775.747185,-775.787298,9
148745,Nc1cc2oncc2s1,5.3996,83.26,-0.19802,-0.01361,0.18441,0.087415,26.866,-775.723879,-775.716822,-775.715878,-775.755645,9
148746,[NH][C]1Cc2sccc2N1,1.4327,88.83,-0.19419,-0.01629,0.1779,0.111851,27.238,-739.829365,-739.822535,-739.821591,-739.860867,9
148747,Nc1cc2sccc2[nH]1,-3.9852,91.67,-0.15804,0.02016,0.1782,0.110817,28.099,-739.83169,-739.824511,-739.823567,-739.86346,9
148748,Nc1cc2sccc2o1,2.923,87.6,-0.17063,0.00692,0.17755,0.099093,28.061,-759.705055,-759.69783,-759.696886,-759.736892,9
148749,Nc1cc2sccc2s1,-2.5282,103.23,-0.17689,-0.00362,0.17327,0.096015,29.899,-1082.689948,-1082.68215,-1082.681206,-1082.722744,9
148750,Nc1cc2sccn2c1,-1.1674,91.54,-0.16842,0.01131,0.17973,0.110966,29.432,-739.819183,-739.811733,-739.810789,-739.851092,9
148751,Nc1cc2sccn2n1,-0.4611,87.44,-0.18587,0.00114,0.18701,0.100067,27.547,-755.871825,-755.864832,-755.863888,-755.903388,9
148752,[NH][C]1Cc2scnc2N1,-1.2918,84.64,-0.2031,-0.03381,0.16929,0.100421,26.005,-755.886498,-755.879895,-755.878951,-755.917828,9
148753,Nc1cc2scnc2[nH]1,4.1245,88.15,-0.1677,0.00067,0.16837,0.099524,28.795,-755.890222,-755.882465,-755.88152,-755.923297,9
148754,Nc1cc2scnc2o1,-3.0243,84.1,-0.18121,-0.01274,0.16847,0.087658,26.795,-775.762016,-775.755037,-775.754093,-775.793666,9
148755,Nc1cc2scnn2c1,-1.1931,88.41,-0.17479,-0.01334,0.16145,0.099286,28.202,-755.855286,-755.848051,-755.847107,-755.887072,9
148756,[NH][C]1Cc2sncc2N1,0.9802,84.33,-0.21164,-0.03649,0.17515,0.100359,25.957,-755.878376,-755.871793,-755.870849,-755.909669,9
148757,Nc1cc2sncc2[nH]1,6.6426,87.34,-0.18092,0.0008,0.18172,0.099752,28.554,-755.884374,-755.87673,-755.875786,-755.916977,9
148758,Nc1cc2sncc2o1,5.5578,83.39,-0.19414,-0.01317,0.18097,0.087877,26.517,-775.756488,-775.749613,-775.748669,-775.788032,9
148759,Nc1cc2sncn2c1,3.7665,87.37,-0.18365,-0.00734,0.17631,0.099631,27.997,-755.874028,-755.866856,-755.865912,-755.905741,9
148760,NC(=S)NC1CC(N)C1,2.3846,94.93,-0.19657,0.00436,0.20093,0.16992,37.009,-759.444256,-759.434332,-759.433388,-759.480538,9
148761,NC(=S)NC1CCC1N,5.6651,96.56,-0.19308,0.00676,0.19984,0.170614,36.498,-759.446858,-759.437023,-759.436078,-759.483076,9
148762,NC1(S(N)(=O)=O)CCC1,-1.4598,77.96,-0.24853,0.05073,0.29926,0.155097,37.048,-816.410115,-816.400307,-816.399363,-816.444816,9
148763,NC1CC(S(N)(=O)=O)C1,-3.237,78.03,-0.24561,0.0544,0.30001,0.155406,36.444,-816.403884,-816.394132,-816.393188,-816.438997,9
148764,NC1CCC1S(N)(=O)=O,-4.3302,77.28,-0.25732,0.05443,0.31175,0.156059,35.865,-816.405603,-816.396246,-816.395302,-816.439668,9
148765,NC1(S(=O)(=O)O)CCC1,-1.3748,74.29,-0.25615,0.03724,0.29339,0.142628,36.026,-836.296508,-836.286889,-836.285945,-836.331127,9
148766,NC1CC(S(=O)(=O)O)C1,-2.866,74.12,-0.24683,0.04172,0.28855,0.142666,35.532,-836.290134,-836.280399,-836.279455,-836.325498,9
148767,NC1CCC1S(=O)(=O)O,-2.5041,74.69,-0.24208,0.04796,0.29004,0.142986,35.408,-836.285248,-836.275663,-836.274719,-836.320984,9
148768,NC1C=Cc2ccsc21,-0.6694,91.22,-0.20381,-0.02343,0.18038,0.123923,29.809,-723.751055,-723.743447,-723.742503,-723.783391,9
148769,NC1CCc2ccsc21,-0.7872,92.63,-0.21585,-0.00291,0.21294,0.147832,31.284,-724.962515,-724.954485,-724.953541,-724.99541,9
148770,Nc1ccc2ccsn12,0.3493,92.46,-0.15416,-0.01176,0.1424,0.110162,27.487,-739.807818,-739.800813,-739.799869,-739.839527,9
148771,NC1C=Cc2cnsc21,-3.171,86.56,-0.22244,-0.03818,0.18426,0.112465,28.537,-739.801044,-739.793644,-739.792699,-739.833258,9
148772,NC1CCc2cnsc21,-3.2994,87.75,-0.23973,-0.02335,0.21638,0.136413,30.023,-741.012494,-741.004687,-741.003742,-741.045219,9
148773,NC1C=Cc2cscc21,-1.4601,93.74,-0.21156,-0.01942,0.19214,0.124034,29.814,-723.755867,-723.74831,-723.747366,-723.788139,9
148774,NC1CCc2cscc21,-1.491,93.14,-0.22508,-0.00606,0.21902,0.147697,31.381,-724.963795,-724.955843,-724.954898,-724.996521,9
148775,NC1C=Cc2csnc21,-1.4201,89.05,-0.22387,-0.03394,0.18993,0.112454,28.668,-739.808484,-739.801137,-739.800193,-739.840586,9
148776,NC1CCc2csnc21,-1.1183,88.88,-0.23296,-0.02807,0.20489,0.136143,30.232,-741.017877,-741.010113,-741.009168,-741.050478,9
148777,NC1C=Cc2ncsc21,-1.5128,86.97,-0.21321,-0.0342,0.17901,0.112383,28.685,-739.806183,-739.798762,-739.797818,-739.838404,9
148778,NC1CCc2ncsc21,-1.568,88.52,-0.22798,-0.0205,0.20748,0.136334,30.161,-741.018422,-741.010582,-741.009637,-741.051204,9
148779,Nc1ccc2ncsn12,1.1183,88.75,-0.18125,-0.02501,0.15624,0.100245,28.659,-755.867329,-755.85987,-755.858926,-755.899473,9
148780,NC1C=Cc2nnsc21,-4.3022,83.64,-0.23323,-0.05742,0.17581,0.099886,28.151,-755.830878,-755.823478,-755.822534,-755.863077,9
148781,NC1CCc2nnsc21,-4.3664,84.89,-0.2491,-0.05026,0.19884,0.123852,29.635,-757.0429,-757.035093,-757.034149,-757.07562,9
148782,NC1C=Cc2nscc21,-2.9084,88.95,-0.22779,-0.03729,0.1905,0.112482,28.61,-739.807911,-739.800579,-739.799635,-739.839997,9
148783,NC1CCc2nscc21,-2.7525,88.81,-0.23737,-0.02632,0.21105,0.136073,30.235,-741.01669,-741.008932,-741.007988,-741.049288,9
148784,NC1C=Cc2nsnc21,-3.0919,84.53,-0.23823,-0.05571,0.18252,0.100856,27.558,-755.861289,-755.854128,-755.853184,-755.893256,9
148785,NC1CCc2nsnc21,-2.642,84.5,-0.24356,-0.05099,0.19257,0.124403,29.202,-757.071087,-757.063469,-757.062525,-757.103644,9
148786,NC1C=Cc2sccc21,-1.255,92.99,-0.20038,-0.02868,0.1717,0.123881,29.849,-723.752232,-723.744651,-723.743707,-723.784498,9
148787,NC1CCc2sccc21,-1.2206,92.69,-0.21564,-0.00256,0.21308,0.147814,31.307,-724.962454,-724.954427,-724.953482,-724.995342,9
148788,Nc1ccc2sccn12,1.3988,89.54,-0.18191,0.00426,0.18617,0.112321,29.549,-739.82258,-739.814925,-739.813981,-739.855111,9
148789,NC1C=Cc2scnc21,-0.7654,88.5,-0.21265,-0.04014,0.17251,0.11235,28.74,-739.807882,-739.800469,-739.799525,-739.840059,9
148790,NC1CCc2scnc21,-0.4553,88.69,-0.22612,-0.02161,0.20451,0.136381,30.167,-741.019671,-741.011816,-741.010871,-741.0525,9
148791,Nc1ccc2scnn12,-0.0006,86.51,-0.1734,-0.02128,0.15212,0.100551,28.713,-755.857727,-755.850229,-755.849285,-755.889974,9
148792,NC1C=Cc2sncc21,-3.4418,87.9,-0.2278,-0.04733,0.18047,0.11252,28.505,-739.802465,-739.795107,-739.794162,-739.834599,9
148793,NC1CCc2sncc21,-3.2263,87.84,-0.23882,-0.02301,0.21581,0.136341,30.067,-741.012718,-741.004883,-741.003939,-741.045511,9
148794,Nc1ccc2sncn12,-3.3548,85.02,-0.19519,-0.01665,0.17854,0.100778,28.299,-755.875014,-755.867523,-755.866579,-755.907603,9
148795,NC1C=Cc2snnc21,-3.1893,85.11,-0.23937,-0.06619,0.17318,0.099975,28.112,-755.833085,-755.825709,-755.824765,-755.865242,9
148796,NC1CCc2snnc21,-2.6693,85.05,-0.24301,-0.05124,0.19177,0.123845,29.647,-757.043989,-757.036143,-757.035199,-757.07684,9
148797,C=CCc1ccc(N)s1,1.9829,99.11,-0.17618,0.01173,0.18791,0.143165,34.18,-724.947231,-724.937804,-724.93686,-724.982875,9
148798,C#CCc1ccc(N)s1,1.2909,93.65,-0.19062,0.00541,0.19603,0.120371,34.288,-723.717727,-723.708434,-723.70749,-723.752708,9
148799,C=CCc1csc(N)c1,-0.7968,97.76,-0.19125,0.00761,0.19886,0.144233,35.064,-724.949266,-724.939755,-724.938811,-724.984862,9
148800,C#CCc1csc(N)c1,-0.2833,93.04,-0.1946,0.0059,0.2005,0.120345,34.383,-723.718925,-723.70971,-723.708766,-723.75379,9
148801,Nc1cccc(Cl)c1Cl,3.4844,93.11,-0.20965,-0.01371,0.19594,0.097099,29.498,-1206.722066,-1206.714246,-1206.713302,-1206.755225,9
148802,Nc1cccc(Cl)c1N,-2.3023,89.26,-0.19749,0.00613,0.20362,0.124996,31.893,-802.462727,-802.454631,-802.453686,-802.495364,9
148803,Nc1cccc(Cl)c1O,-1.9466,85.21,-0.19195,0.00665,0.1986,0.110977,30.35,-822.341522,-822.33371,-822.332766,-822.373968,9
148804,C#CCC1=CC([NH])=[SH]N1,-4.2833,91.42,-0.20328,-0.02354,0.17974,0.108713,32.665,-739.752111,-739.743358,-739.742414,-739.786425,9
148805,N#CCc1ccc(N)s1,4.3371,88.52,-0.20306,-0.00825,0.19481,0.110148,32.157,-739.825762,-739.816854,-739.81591,-739.860604,9
148806,C=Cc1cc(N)sc1N,1.4053,100.1,-0.18694,-0.0121,0.17484,0.132981,35.736,-741.005122,-740.995447,-740.994502,-741.04,9
148807,C#Cc1cc(N)sc1N,0.361,96.11,-0.17684,-0.0038,0.17304,0.109012,35.17,-739.777517,-739.768181,-739.767237,-739.811363,9
148808,Nc1ccc(CC=O)s1,3.4326,90.73,-0.19688,-0.0239,0.17298,0.120281,33.117,-760.898047,-760.888748,-760.887804,-760.933954,9
148809,Nc1ccc(CCO)s1,-1.8754,91.59,-0.18925,0.00675,0.196,0.144675,35.488,-762.082988,-762.073201,-762.072257,-762.118804,9
148810,C=Cc1cc(N)sc1O,2.889,95.64,-0.16641,-0.00423,0.16218,0.118433,30.553,-760.87807,-760.869841,-760.868897,-760.911389,9
148811,C#Cc1cc(N)sc1O,-1.8642,91.6,-0.18945,-0.01098,0.17847,0.096129,34.32,-759.649062,-759.639732,-759.638788,-759.683149,9
148812,C=CCc1cc(N)ns1,-0.0891,93.39,-0.21011,-0.01308,0.19703,0.133344,33.429,-741.013567,-741.004541,-741.003596,-741.048509,9
148813,C#CCc1cc(N)ns1,0.8337,88.15,-0.20227,-0.00938,0.19289,0.108075,29.848,-739.779914,-739.772138,-739.771194,-739.812438,9
148814,Nc1ccc(Cl)cc1Cl,-2.4256,94.71,-0.20611,-0.01695,0.18916,0.097109,29.591,-1206.725263,-1206.717394,-1206.71645,-1206.758591,9
148815,Nc1ccc(Cl)cc1N,-3.4015,90.53,-0.19488,0.0043,0.19918,0.124875,32.002,-802.461894,-802.453734,-802.45279,-802.494682,9
148816,Nc1ccc(Cl)cc1O,3.1653,86.37,-0.18755,0.00499,0.19254,0.110756,30.616,-822.338984,-822.331031,-822.330087,-822.371661,9
148817,Nc1ccc(Cl)c(Cl)c1,4.8505,94.55,-0.20594,-0.0149,0.19104,0.096955,29.668,-1206.720868,-1206.712954,-1206.71201,-1206.754216,9
148818,Nc1ccc(Cl)c(N)c1,-2.8558,90.43,-0.18066,0.01582,0.19648,0.12229,30.711,-802.462081,-802.454163,-802.453218,-802.494685,9
148819,Nc1ccc(Cl)c(N)n1,2.2372,87.03,-0.18675,-0.00025,0.1865,0.111164,29.117,-818.529104,-818.521516,-818.520572,-818.561553,9
148820,Nc1ccc(Cl)c(O)c1,4.8579,86.21,-0.19251,0.00494,0.19745,0.110739,30.549,-822.336709,-822.328776,-822.327831,-822.36936,9
148821,Nc1ccc(Cl)c(=O)[nH]1,7.2815,83.83,-0.19517,-0.0262,0.16897,0.099626,29.061,-838.401901,-838.39417,-838.393226,-838.434597,9
148822,Nc1cccc(N)c1Cl,-0.0799,88.98,-0.18316,0.01905,0.20221,0.12243,30.584,-802.463039,-802.455191,-802.454247,-802.495486,9
148823,N#CCc1csc(N)c1,-4.9361,87.66,-0.19449,0.00561,0.2001,0.108843,31.498,-739.826877,-739.81816,-739.817216,-739.861341,9
148824,N#CCC1=CC([NH])=[SH]N1,-1.5015,86.28,-0.21624,-0.03933,0.17691,0.098293,30.682,-755.856905,-755.84848,-755.847536,-755.891147,9
148825,Nc1ccc(C=NO)s1,-3.4304,98.92,-0.17846,-0.02644,0.15202,0.108144,32.204,-776.905734,-776.896852,-776.895908,-776.939917,9
148826,N#CCc1cc(N)ns1,1.056,82.91,-0.22416,-0.03023,0.19393,0.098944,30.811,-755.887988,-755.879497,-755.878553,-755.922633,9
148827,Nc1cccc(O)c1Cl,-0.1929,84.33,-0.19885,0.00687,0.20572,0.111065,30.249,-822.342526,-822.334742,-822.333798,-822.374937,9
148828,Nc1cc(CC=O)cs1,-3.2857,89.14,-0.19977,-0.0194,0.18037,0.120155,33.258,-760.898398,-760.889117,-760.888173,-760.934242,9
148829,Nc1cc(CCO)cs1,1.1154,91.2,-0.193,0.00751,0.20051,0.14453,35.616,-762.085181,-762.075456,-762.074511,-762.120734,9
148830,[NH]C1=[SH]NC(CC=O)=C1,4.6534,86.88,-0.20147,-0.05356,0.14791,0.108811,31.243,-776.933561,-776.925011,-776.924067,-776.967696,9
148831,Nc1cc(CC=O)sn1,-2.2456,84.58,-0.22091,-0.03855,0.18236,0.109104,31.717,-776.960518,-776.951654,-776.95071,-776.995921,9
148832,Nc1cc(CCO)sn1,0.106,86.56,-0.21332,-0.01529,0.19803,0.133529,34.071,-778.148503,-778.139157,-778.138213,-778.183923,9
148833,C=Cc1cc(N)c(N)s1,1.1707,101.8,-0.18489,-0.03069,0.1542,0.133497,35.246,-741.010311,-741.000928,-740.999984,-741.044488,9
148834,C=Cc1cc(N)c(O)s1,-1.4165,99.56,-0.16618,-0.02345,0.14273,0.118907,32.272,-760.879483,-760.870679,-760.869735,-760.913502,9
148835,Nc1cc(Cl)c2n1CC2,-4.8314,86.08,-0.16456,0.06084,0.2254,0.122334,28.158,-802.38192,-802.374336,-802.373392,-802.414762,9
148836,Nc1cc(Cl)ccc1Cl,1.2377,94.58,-0.212,-0.01588,0.19612,0.097069,29.6,-1206.726493,-1206.718636,-1206.717692,-1206.759793,9
148837,Nc1cc(Cl)ccc1O,-3.3427,86.0,-0.19102,0.00541,0.19643,0.110721,30.624,-822.339424,-822.331483,-822.330539,-822.372082,9
148838,Nc1cc(Cl)cc(Cl)c1,0.0,95.0,-0.21469,-0.01569,0.199,0.096877,29.793,-1206.725702,-1206.717776,-1206.716832,-1206.759136,9
148839,C=Cc1[nH]c(N)cc1Cl,3.4837,95.67,-0.18114,-0.01381,0.16733,0.122744,33.247,-802.427421,-802.41842,-802.417475,-802.461565,9
148840,C=Cc1oc(N)cc1Cl,2.9301,92.34,-0.18555,-0.02074,0.16481,0.110264,31.88,-822.300143,-822.291505,-822.290561,-822.333893,9
148841,C=Cc1sc(N)cc1Cl,-3.7532,107.46,-0.18508,-0.02827,0.15681,0.105809,32.976,-1145.275935,-1145.266857,-1145.265913,-1145.31055,9
148842,Nc1cc(Cl)c(Cl)cn1,3.4061,90.5,-0.2189,-0.03342,0.18548,0.085559,28.29,-1222.777296,-1222.76963,-1222.768685,-1222.810537,9
148843,Nc1cc(Cl)cc(N)n1,2.3932,86.99,-0.19225,0.00107,0.19332,0.110974,29.26,-818.530201,-818.522595,-818.521651,-818.562708,9
148844,[NH]C1=CC(Cl)C=C(N)O1,2.4785,86.26,-0.19641,-0.03253,0.16388,0.098426,29.303,-838.370834,-838.363068,-838.362124,-838.403698,9
148845,Nc1cc(Cl)cc(=O)[nH]1,-2.7888,83.3,-0.2028,-0.02555,0.17725,0.099419,29.214,-838.406135,-838.398416,-838.397472,-838.438851,9
148846,Nc1cc(Cl)c(CO)[nH]1,2.9109,81.81,-0.19055,0.02668,0.21723,0.122948,33.519,-839.554444,-839.545209,-839.544265,-839.589228,9
148847,C=Cn1cc(Cl)cc1N,-2.6436,91.08,-0.20017,-0.01059,0.18958,0.122684,32.58,-802.415955,-802.407189,-802.406245,-802.449922,9
148848,[NH][CH]n1cc(Cl)cc1N,3.0498,86.28,-0.20812,-0.02402,0.1841,0.111973,31.107,-818.479475,-818.471005,-818.47006,-818.513139,9
148849,Nc1cc(Cl)cn1C=O,1.2188,81.07,-0.21528,-0.04052,0.17476,0.099513,30.191,-838.376405,-838.368122,-838.367178,-838.409874,9
148850,C=Nn1cc(Cl)cc1N,3.146,90.02,-0.17917,-0.0322,0.14697,0.109205,31.178,-818.442415,-818.434049,-818.433104,-818.475809,9
148851,Nc1cc(Cl)cnc1N,-2.923,87.2,-0.2035,-0.0154,0.1881,0.113397,30.821,-818.517713,-818.509769,-818.508825,-818.550365,9
148852,Nc1cc(Cl)c[nH]c1=O,-0.2419,83.56,-0.19175,-0.02524,0.16651,0.100167,28.636,-838.403969,-838.39649,-838.395546,-838.436388,9
148853,Nc1cc(Cl)c(N)cn1,-0.0021,86.8,-0.19193,-0.02088,0.17105,0.112662,31.61,-818.515766,-818.507566,-818.506621,-818.548599,9
148854,C#Cc1[nH]c(N)cc1Cl,3.6485,90.63,-0.18761,-0.00247,0.18514,0.098677,32.614,-801.194487,-801.185675,-801.184731,-801.228256,9
148855,N#Cc1[nH]c(N)cc1Cl,-7.6748,84.29,-0.19956,-0.01417,0.18539,0.087297,29.704,-817.29806,-817.289738,-817.288794,-817.331615,9
148856,C#Cc1oc(N)cc1Cl,-3.1516,87.69,-0.19354,-0.01529,0.17825,0.086061,31.3,-821.064386,-821.055919,-821.054975,-821.097846,9
148857,Nc1cc(Cl)c(O)cn1,2.0399,82.15,-0.19788,-0.02286,0.17502,0.099147,29.319,-838.390232,-838.382489,-838.381545,-838.422818,9
148858,C#Cc1sc(N)cc1Cl,4.0528,103.49,-0.19172,-0.02521,0.16651,0.081746,32.339,-1144.043548,-1144.034666,-1144.033721,-1144.077797,9
148859,Nc1ccc(N)c(Cl)c1,1.6825,90.73,-0.16397,0.00445,0.16842,0.121966,31.02,-802.456908,-802.448833,-802.447889,-802.48966,9
148860,N=CNc1ccc(N)s1,-3.4069,94.94,-0.19104,-0.00319,0.18785,0.121974,33.636,-757.067053,-757.05777,-757.056825,-757.102449,9
148861,N#Cc1cc(N)sc1N,-3.9405,89.33,-0.19425,-0.02063,0.17362,0.09881,33.017,-755.885054,-755.876067,-755.875123,-755.918826,9
148862,Nc1ccc(NC=O)s1,-4.7629,88.44,-0.20308,-0.01222,0.19086,0.109888,32.377,-776.968702,-776.959748,-776.958804,-777.003409,9
148863,[NH][C]1CC=CNC(=S)N1,-2.1143,96.56,-0.21908,-0.04392,0.17516,0.125646,30.158,-757.081845,-757.073898,-757.072954,-757.115077,9
148864,[NH][C]1CCCNC(=S)N1,-3.149,96.69,-0.21187,-0.03453,0.17734,0.149434,31.64,-758.281649,-758.273166,-758.272222,-758.316083,9
148865,C=CC1=C(N)C([NH])=[SH]N1,2.2236,102.95,-0.16417,-0.03946,0.12471,0.119464,32.085,-757.037551,-757.02885,-757.027906,-757.07148,9
148866,C=Cc1[nH]sc(=O)c1N,-3.7947,94.72,-0.20407,-0.06059,0.14348,0.109907,32.648,-776.948245,-776.939479,-776.938535,-776.981871,9
148867,Nc1cc(C=NO)cs1,1.3186,93.38,-0.19409,-0.03171,0.16238,0.109079,33.154,-776.905131,-776.896093,-776.895149,-776.939503,9
148868,NC1C=CCNS1(=O)=O,-3.2943,75.81,-0.24822,-0.00771,0.24051,0.133107,33.424,-815.210379,-815.201543,-815.200599,-815.243979,9
148869,C=C1CNS(=O)(=O)C1N,-4.0994,77.17,-0.25981,-0.01529,0.24452,0.132445,34.003,-815.205524,-815.196446,-815.195502,-815.239594,9
148870,NC1CC=CNS1(=O)=O,-3.2309,75.79,-0.22515,0.01566,0.24081,0.132586,34.185,-815.218916,-815.209817,-815.208873,-815.252591,9
148871,C=C1CC(N)S(=O)(=O)N1,-3.4586,78.6,-0.23055,0.01174,0.24229,0.132277,34.423,-815.220882,-815.211878,-815.210934,-815.254613,9
148872,NC1CCCNS1(=O)=O,-3.9009,77.45,-0.25214,0.05251,0.30465,0.157552,34.593,-816.425955,-816.417092,-816.416147,-816.459189,9
148873,Nc1ccc(O)cc1Cl,-0.577,85.48,-0.18462,-0.00548,0.17914,0.110647,30.661,-822.33719,-822.329227,-822.328282,-822.369849,9
148874,Nc1ccc(O)c(Cl)c1,-2.7276,85.78,-0.1849,-0.00545,0.17945,0.110676,30.594,-822.338264,-822.330328,-822.329384,-822.370894,9
148875,C=COc1ccc(N)s1,1.4005,94.5,-0.18726,0.00332,0.19058,0.120215,33.572,-760.867813,-760.858647,-760.857703,-760.902636,9
148876,Nc1cc(CO)c(N)s1,-0.4668,89.05,-0.17854,0.01015,0.18869,0.132928,36.312,-778.131813,-778.121875,-778.120931,-778.167088,9
148877,NC1C=CCOS1(=O)=O,-4.2818,72.43,-0.25987,-0.01439,0.24548,0.121109,32.06,-835.098297,-835.089889,-835.088945,-835.131281,9
148878,C=C1COS(=O)(=O)C1N,-4.0961,73.47,-0.26135,-0.02182,0.23953,0.120621,32.501,-835.100663,-835.092001,-835.091057,-835.134378,9
148879,NC1CC=COS1(=O)=O,-2.9217,71.74,-0.25504,0.00514,0.26018,0.120734,32.384,-835.100816,-835.092236,-835.091291,-835.134003,9
148880,C=C1CC(N)S(=O)(=O)O1,-2.6706,74.5,-0.25166,0.00524,0.2569,0.11992,33.069,-835.102784,-835.094004,-835.093059,-835.136573,9
148881,NC1CCCOS1(=O)=O,-3.7832,73.8,-0.25972,0.05385,0.31357,0.145213,33.491,-836.311353,-836.302658,-836.301714,-836.344505,9
148882,Nc1cc(CO)sc1N,1.9393,89.22,-0.18985,-0.00506,0.18479,0.133647,35.651,-778.137927,-778.128275,-778.127331,-778.172795,9
148883,Nc1cc(C2CC2)cs1,-0.3878,95.29,-0.18966,0.01157,0.20123,0.145435,33.764,-724.940392,-724.931511,-724.930567,-724.974984,9
148884,Nc1ccc(C2CC2)s1,0.9963,96.46,-0.18529,0.00874,0.19403,0.145604,33.625,-724.940766,-724.931889,-724.930945,-724.975106,9
148885,Nc1cc(C2CN2)cs1,-1.9161,92.16,-0.19306,-0.00177,0.19129,0.134236,32.814,-740.980215,-740.971473,-740.970529,-741.014824,9
148886,Nc1ccc(C2CN2)s1,2.7742,92.46,-0.19379,0.00057,0.19436,0.134431,32.62,-740.979751,-740.970972,-740.970028,-741.014549,9
148887,Nc1cc(C2CO2)cs1,-1.371,88.15,-0.19458,0.00209,0.19667,0.121445,31.997,-760.863116,-760.85453,-760.853585,-760.897065,9
148888,Nc1ccc(C2CO2)s1,-1.9444,89.83,-0.19107,-0.00154,0.18953,0.121545,31.89,-760.862029,-760.853391,-760.852447,-760.896152,9
148889,Nc1cc(N2CC2)cs1,-0.1645,96.79,-0.15831,0.03172,0.19003,0.131383,30.84,-740.959261,-740.950973,-740.950029,-740.992792,9
148890,Nc1ccc(N2CC2)s1,0.3896,94.1,-0.17492,0.01338,0.1883,0.133722,32.736,-740.972559,-740.963868,-740.962924,-741.006485,9
148891,Nc1cc([N+](=O)[O-])cs1,5.9558,81.47,-0.21186,-0.07382,0.13804,0.084925,28.844,-812.806023,-812.798066,-812.797122,-812.839336,9
148892,Nc1ccc([N+](=O)[O-])s1,7.6132,87.11,-0.21835,-0.07236,0.14599,0.085332,28.408,-812.808535,-812.800741,-812.799797,-812.841467,9
148893,[NH][C]1CC=CS(=O)(=O)N1,-1.659,75.07,-0.26731,-0.04624,0.22107,0.109412,30.95,-814.027651,-814.019539,-814.018595,-814.060707,9
148894,[NH][C]1CCCS(=O)(=O)N1,0.9099,76.49,-0.2661,0.00567,0.27177,0.133625,32.288,-815.241581,-815.233111,-815.232166,-815.275171,9
148895,Nc1c(Cl)cc2n1CC2,-3.3527,86.19,-0.16206,0.05199,0.21405,0.122439,28.073,-802.383549,-802.376003,-802.375059,-802.416139,9
148896,Nc1c(Cl)cccc1Cl,0.0003,93.29,-0.21047,-0.01542,0.19505,0.09724,29.451,-1206.726773,-1206.718983,-1206.718038,-1206.759941,9
148897,C=Cn1ccc(Cl)c1N,-1.5962,90.52,-0.19995,-0.01087,0.18908,0.122775,32.469,-802.417022,-802.408235,-802.40729,-802.450996,9
148898,[NH][CH]n1ccc(Cl)c1N,-0.6274,85.51,-0.20951,-0.02441,0.1851,0.111979,31.048,-818.48083,-818.472269,-818.471325,-818.514657,9
148899,Nc1c(Cl)ccn1C=O,-0.5784,80.2,-0.19122,-0.03701,0.15421,0.097902,29.796,-838.373256,-838.364788,-838.363844,-838.407314,9
148900,C=Nn1ccc(Cl)c1N,2.9031,88.6,-0.17571,-0.03341,0.1423,0.109278,31.091,-818.442035,-818.433614,-818.43267,-818.475508,9
148901,Nc1c(Cl)cc[nH]c1=O,-0.0167,82.57,-0.19135,-0.02304,0.16831,0.100293,28.547,-838.408402,-838.400945,-838.4,-838.440742,9
148902,[NH]C1=C(N)C(Cl)C=CO1,-0.1077,84.24,-0.19143,-0.03259,0.15884,0.099244,28.737,-838.367338,-838.359792,-838.358848,-838.399829,9
148903,Nc1c(Cl)cn2c1CC2,3.1152,86.63,-0.16917,0.04838,0.21755,0.122644,28.009,-802.381519,-802.374124,-802.37318,-802.413837,9
148904,Nc1c(Cl)cncc1Cl,0.0,88.81,-0.23575,-0.02428,0.21147,0.085871,28.139,-1222.777155,-1222.769538,-1222.768593,-1222.810276,9
148905,C=Cc1[nH]cc(Cl)c1N,1.4354,94.86,-0.18405,-0.01522,0.16883,0.122672,33.449,-802.424724,-802.415604,-802.41466,-802.459031,9
148906,C#Cc1[nH]cc(Cl)c1N,1.3001,89.76,-0.17968,0.00367,0.18335,0.097534,32.064,-801.194177,-801.185462,-801.184518,-801.227775,9
148907,N#Cc1[nH]cc(Cl)c1N,2.4955,82.6,-0.20596,-0.01702,0.18894,0.08777,29.386,-817.300414,-817.292257,-817.291313,-817.333727,9
148908,Nc1c(Cl)c[nH]c1CO,0.9607,80.91,-0.1965,0.02396,0.22046,0.122987,33.554,-839.551446,-839.542107,-839.541163,-839.586368,9
148909,C=Cn1ncc(Cl)c1N,0.4372,86.95,-0.21954,-0.02068,0.19886,0.111499,31.081,-818.460757,-818.45224,-818.451296,-818.49448,9
148910,C=Cc1occ(Cl)c1N,0.1785,91.27,-0.18493,-0.01919,0.16574,0.10937,30.862,-822.291578,-822.283131,-822.282187,-822.32521,9
148911,C#Cc1occ(Cl)c1N,0.2301,85.86,-0.20202,-0.01952,0.1825,0.086339,31.194,-821.06014,-821.051711,-821.050766,-821.093528,9
148912,C=Cc1scc(Cl)c1N,0.0953,105.11,-0.19108,-0.03459,0.15649,0.105808,32.766,-1145.277232,-1145.268101,-1145.267157,-1145.313352,9
148913,C#Cc1scc(Cl)c1N,-0.0586,100.93,-0.19767,-0.03243,0.16524,0.082129,31.966,-1144.049457,-1144.040779,-1144.039835,-1144.083466,9
148914,Nc1ccn2ccsc12,-0.0618,90.41,-0.15242,0.00761,0.16003,0.111043,29.321,-739.815114,-739.8075,-739.806556,-739.84743,9
148915,[NH]C1=CCN2C=CSN12,4.3839,91.02,-0.16298,-0.03369,0.12929,0.098757,26.723,-755.799615,-755.792763,-755.791819,-755.831599,9
148916,Nc1ccn2cnsc12,-2.6035,86.19,-0.1648,-0.01287,0.15193,0.099568,28.027,-755.867944,-755.860555,-755.859611,-755.900104,9
148917,Nc1ccn2ncsc12,0.3559,86.65,-0.17692,-0.02031,0.15661,0.100564,28.713,-755.854507,-755.846977,-755.846033,-755.886888,9
148918,Nc1ccn2sccc12,-0.1292,92.62,-0.16271,-0.01227,0.15044,0.111736,30.064,-739.806513,-739.798736,-739.797792,-739.839037,9
148919,[NH]C1=CCN2[SH]=CCN12,4.3497,91.31,-0.16244,-0.04438,0.11806,0.098503,24.828,-755.796792,-755.790739,-755.789794,-755.827545,9
148920,Nc1ccn2scnc12,0.5284,89.86,-0.17458,-0.02468,0.1499,0.100335,28.864,-755.863935,-755.856475,-755.855531,-755.89602,9
148921,NC(=S)N1CCC(N)C1,5.3665,95.01,-0.19333,0.00851,0.20184,0.171586,35.486,-759.46939,-759.459935,-759.458991,-759.504173,9
148922,Nc1cc(N)cc(Cl)c1,3.9685,90.68,-0.1863,0.01643,0.20273,0.122111,30.906,-802.462314,-802.454351,-802.453407,-802.495019,9
148923,C=Cc1sc(N)cc1N,2.228,103.3,-0.1682,-0.01206,0.15614,0.132998,36.054,-741.011618,-741.002018,-741.001073,-741.046005,9
148924,Nc1cc(N)c(Cl)cn1,-1.581,86.04,-0.19902,0.00374,0.20276,0.111163,29.145,-818.523276,-818.51565,-818.514706,-818.555745,9
148925,[NH]C1=CC(N)NC=C1Cl,5.7196,86.38,-0.18554,-0.00613,0.17941,0.111127,31.017,-818.484208,-818.475679,-818.474734,-818.518317,9
148926,Nc1cc(N)c(CO)s1,2.1417,89.29,-0.17494,0.0111,0.18604,0.133781,35.89,-778.140157,-778.130573,-778.129629,-778.174516,9
148927,N=CNc1csc(N)c1,-2.9809,94.87,-0.17856,0.00425,0.18281,0.120889,31.072,-757.069626,-757.061318,-757.060374,-757.103136,9
148928,Nc1cc(NC=O)cs1,-4.8867,88.37,-0.18908,-0.00736,0.18172,0.108663,29.866,-776.969764,-776.961708,-776.960763,-777.002965,9
148929,C#Cc1sc(N)cc1N,2.0697,99.0,-0.17484,-0.00667,0.16817,0.109105,35.41,-739.784509,-739.775162,-739.774218,-739.81831,9
148930,N#Cc1sc(N)cc1N,6.2754,91.19,-0.18796,-0.0133,0.17466,0.097406,30.652,-755.891595,-755.883234,-755.88229,-755.924881,9
148931,NC1CCNC(=S)NC1,5.6654,95.51,-0.19641,-0.00614,0.19027,0.173266,34.268,-759.467281,-759.458357,-759.457413,-759.501274,9
148932,Nc1cc[nH]c(=O)c1Cl,3.2139,80.97,-0.20485,-0.02354,0.18131,0.100217,28.644,-838.406326,-838.398785,-838.397841,-838.438754,9
148933,[NH]C1=[SH]NC(C2CC2)=C1,4.9916,94.02,-0.20052,-0.02004,0.18048,0.133826,32.123,-740.974421,-740.965976,-740.965032,-741.008575,9
148934,[NH]C1=[SH]NC(C2CN2)=C1,3.077,89.96,-0.2061,-0.03084,0.17526,0.122379,31.308,-757.010861,-757.002455,-757.001511,-757.045444,9
148935,[NH]C1=[SH]NC(C2CO2)=C1,-3.9217,87.48,-0.20583,-0.03264,0.17319,0.109948,30.261,-776.896877,-776.88883,-776.887885,-776.930174,9
148936,C=CN1[SH]=C(N)C=C1[NH],2.9,95.32,-0.19188,-0.02904,0.16284,0.119547,31.223,-757.038713,-757.030446,-757.029502,-757.072038,9
148937,NC1C=CN(O)S1(=O)=O,-3.6498,71.45,-0.23849,-0.02282,0.21567,0.106809,33.956,-851.086467,-851.077259,-851.076315,-851.120654,9
148938,NC1CC=NOS1(=O)=O,-1.5667,69.17,-0.27347,-0.03364,0.23983,0.108061,31.75,-851.109375,-851.100889,-851.099945,-851.14249,9
148939,NC1CCN(O)S1(=O)=O,4.9198,71.31,-0.24832,0.0349,0.28322,0.131702,34.738,-852.296804,-852.287579,-852.286635,-852.330975,9
148940,Nc1cc(N2CC2)ns1,-1.4389,89.06,-0.20963,0.00106,0.21069,0.122458,31.598,-757.037959,-757.02958,-757.028636,-757.071561,9
148941,Nc1cc([N+](=O)[O-])ns1,6.9288,76.17,-0.23935,-0.08224,0.15711,0.073461,27.476,-828.85657,-828.848912,-828.847968,-828.889809,9
148942,NC1CCNS(=O)(=O)C1,4.1642,77.18,-0.25289,0.05363,0.30652,0.157629,34.55,-816.419643,-816.410711,-816.409767,-816.453215,9
148943,Nc1cc(O)ccc1Cl,1.0147,85.29,-0.1976,0.00425,0.20185,0.110873,30.444,-822.34143,-822.333583,-822.332639,-822.373977,9
148944,Nc1cc(O)cc(Cl)c1,-1.9855,85.85,-0.20163,0.00484,0.20647,0.110724,30.606,-822.341354,-822.333462,-822.332518,-822.374011,9
148945,C=Cc1sc(N)cc1O,1.5003,98.55,-0.17827,-0.01805,0.16022,0.120462,34.857,-760.889719,-760.880356,-760.879412,-760.924018,9
148946,C=COc1csc(N)c1,1.2959,93.41,-0.19297,0.00425,0.19722,0.120302,33.732,-760.873774,-760.864676,-760.863731,-760.90829,9
148947,Nc1cc(O)c(Cl)cn1,1.7086,81.73,-0.21041,-0.00962,0.20079,0.099778,28.794,-838.401269,-838.393723,-838.392778,-838.433685,9
148948,Nc1cc(=O)c(Cl)c[nH]1,-7.4639,81.22,-0.21154,-0.01211,0.19943,0.099234,29.765,-838.383813,-838.375761,-838.374817,-838.416841,9
148949,C=COc1cc(N)sn1,2.7997,90.23,-0.21451,-0.00888,0.20563,0.109008,32.476,-776.939194,-776.930285,-776.929341,-776.973826,9
148950,C=COc1cc(N)ns1,0.3293,90.05,-0.21428,-0.01485,0.19943,0.109127,32.231,-776.93386,-776.925107,-776.924163,-776.968178,9
148951,C#Cc1sc(N)cc1O,-1.8387,94.57,-0.18542,-0.0142,0.17122,0.096782,34.009,-759.663003,-759.653964,-759.65302,-759.696629,9
148952,NC1=CC(=O)CS1(=O)=O,1.4318,75.08,-0.25488,-0.05443,0.20045,0.095905,30.16,-833.931975,-833.923857,-833.922913,-833.965168,9
148953,Nc1cc(=O)[nH]cc1Cl,3.5779,81.44,-0.2068,-0.02729,0.17951,0.099995,28.8,-838.40408,-838.396509,-838.395565,-838.43661,9
148954,C=CN1[SH]=C(N)[CH]C1=O,-4.5816,89.91,-0.20724,-0.03036,0.17688,0.108128,31.741,-776.949903,-776.941252,-776.940308,-776.983661,9
148955,NC1=CC(=O)NS1(=O)=O,-1.7698,69.88,-0.25356,-0.05199,0.20157,0.083922,28.264,-849.993812,-849.986234,-849.98529,-850.026151,9
148956,NC1C(CO)NS1(=O)=O,3.1094,71.68,-0.25372,0.03901,0.29273,0.131961,35.15,-852.330893,-852.321243,-852.320299,-852.366067,9
148957,NC1CC(=O)NS1(=O)=O,-0.7109,68.54,-0.26651,-0.00874,0.25777,0.108898,32.409,-851.189619,-851.18086,-851.179916,-851.223474,9
148958,NC1CCONS1(=O)=O,-2.9107,72.07,-0.25129,0.04097,0.29226,0.132368,33.63,-852.294043,-852.285177,-852.284232,-852.327492,9
148959,C=Cc1sc(O)cc1N,-1.4903,97.13,-0.17731,-0.01675,0.16056,0.120533,34.781,-760.886747,-760.877419,-760.876475,-760.920984,9
148960,C#Cc1sc(O)cc1N,0.971,92.78,-0.1764,-0.00657,0.16983,0.0956,33.152,-759.658689,-759.649822,-759.648878,-759.692166,9
148961,C=Cn1sc(=O)cc1N,4.7437,92.0,-0.20793,-0.02324,0.18469,0.107842,30.181,-776.946886,-776.938823,-776.937879,-776.980102,9
148962,NC1=CC(=O)S(=O)(=O)C1,-9.0951,76.66,-0.24164,-0.05835,0.18329,0.096264,32.067,-833.931716,-833.922863,-833.921918,-833.965973,9
148963,NC1CCOS(=O)(=O)C1,-5.2791,73.69,-0.26184,0.05315,0.31499,0.145494,33.174,-836.312909,-836.304398,-836.303454,-836.345912,9
148964,[NH][C]1CC(=O)S(=O)(=O)N1,-3.0373,69.34,-0.2772,-0.08357,0.19363,0.084121,30.396,-849.971988,-849.963451,-849.962507,-850.006665,9
148965,[NH][C]1CCOS(=O)(=O)N1,2.4013,68.92,-0.27559,-0.01204,0.26355,0.110266,30.119,-851.170745,-851.162867,-851.161923,-851.203594,9
148966,NC1=CC(=O)S(=O)(=O)N1,-8.3636,73.08,-0.24855,-0.05595,0.1926,0.084939,31.567,-849.988041,-849.979522,-849.978578,-850.02138,9
148967,Nc1ccsc1C1CC1,0.5988,93.84,-0.19015,0.00295,0.1931,0.146039,33.298,-724.942826,-724.934195,-724.933251,-724.976627,9
148968,Nc1ccsc1C1CN1,-0.8317,90.13,-0.19971,-0.00576,0.19395,0.134906,32.312,-740.981632,-740.97316,-740.972216,-741.01527,9
148969,Nc1ccsc1C1CO1,1.343,87.8,-0.1968,-0.00758,0.18922,0.121736,31.76,-760.863759,-760.85523,-760.854286,-760.897636,9
148970,C=CCc1sccc1N,-0.6809,96.84,-0.19377,-8e-05,0.19369,0.144631,34.661,-724.950363,-724.941013,-724.940069,-724.986021,9
148971,C#CCc1sccc1N,-1.1309,91.96,-0.19419,0.00267,0.19686,0.120376,34.146,-723.718362,-723.709115,-723.708171,-723.753953,9
148972,N#CCc1sccc1N,-4.6408,86.63,-0.19745,-0.00609,0.19136,0.109044,29.167,-739.823806,-739.816033,-739.815088,-739.856525,9
148973,Nc1ccsc1CC=O,3.0021,88.09,-0.20366,-0.02401,0.17965,0.120502,32.897,-760.899075,-760.889944,-760.889,-760.934611,9
148974,Nc1ccsc1CCO,0.472,89.8,-0.19331,-0.00058,0.19273,0.14485,35.371,-762.086009,-762.076357,-762.075412,-762.121489,9
148975,Nc1ccsc1C=NO,1.8314,94.65,-0.18562,-0.03098,0.15464,0.108329,32.019,-776.909122,-776.900388,-776.899443,-776.943134,9
148976,Nc1ccsc1N1CC1,-0.3885,92.65,-0.18666,0.00086,0.18752,0.133963,32.499,-740.975639,-740.967121,-740.966177,-741.009631,9
148977,C#Cc1cc(N)c(N)s1,1.6131,98.74,-0.19146,-0.02908,0.16238,0.109497,34.619,-739.778708,-739.769541,-739.768597,-739.812436,9
148978,N#Cc1cc(N)c(N)s1,6.2556,92.37,-0.20571,-0.04019,0.16552,0.099252,32.367,-755.883909,-755.875084,-755.87414,-755.917654,9
148979,N=CNc1sccc1N,-2.0037,91.56,-0.20305,-0.01018,0.19287,0.122597,33.081,-757.070338,-757.061414,-757.060469,-757.104895,9
148980,Nc1ccsc1NC=O,3.4564,85.57,-0.21159,-0.0173,0.19429,0.110322,32.028,-776.971518,-776.962786,-776.961842,-777.005849,9
148981,Nc1ccsc1[N+](=O)[O-],4.7794,82.75,-0.22479,-0.07459,0.1502,0.085994,27.571,-812.818086,-812.810724,-812.80978,-812.850415,9
148982,C#Cc1cc(N)c(O)s1,-1.3092,94.52,-0.18943,-0.02821,0.16122,0.096544,34.057,-759.652475,-759.643336,-759.642392,-759.686182,9
148983,C=COc1sccc1N,-0.8736,91.66,-0.19633,-0.00239,0.19394,0.120424,33.427,-760.870192,-760.861052,-760.860108,-760.905437,9
148984,[NH]C1=CC=[SH]N1C1CC1,0.8753,90.97,-0.19437,-0.02031,0.17406,0.13371,31.494,-740.967591,-740.959278,-740.958334,-741.001329,9
148985,Nc1cc(C2CC2)sn1,-1.8074,91.51,-0.20873,-0.01028,0.19845,0.134446,32.225,-741.005224,-740.996765,-740.995821,-741.039322,9
148986,Nc1cc(C2CN2)sn1,-0.0763,88.09,-0.21642,-0.02247,0.19395,0.123309,31.207,-757.043609,-757.035333,-757.034388,-757.077436,9
148987,Nc1cc(C2CO2)sn1,0.3153,84.04,-0.2148,-0.02311,0.19169,0.110405,30.464,-776.92571,-776.917555,-776.916611,-776.959147,9
148988,C#CCN1[SH]=CC=C1[NH],2.1266,90.41,-0.1959,-0.02248,0.17342,0.108414,30.057,-739.739977,-739.731939,-739.730995,-739.773471,9
148989,N#CCN1[SH]=CC=C1[NH],-1.2787,85.09,-0.21163,-0.04208,0.16955,0.097897,28.097,-755.842942,-755.835219,-755.834275,-755.876506,9
148990,[NH]C1=CC=[SH]N1CC=O,-2.7716,84.55,-0.20693,-0.04906,0.15787,0.108312,31.073,-776.920522,-776.911716,-776.910772,-776.955957,9
148991,[NH]C1=C[CH]SN1N1CC1,-0.9633,88.74,-0.19601,-0.02495,0.17106,0.121218,30.97,-756.970407,-756.96222,-756.961276,-757.003918,9
148992,Nc1cc(N2CC2)sn1,1.1191,87.68,-0.19999,-0.00842,0.19157,0.121311,28.352,-757.03305,-757.025828,-757.024884,-757.065132,9
148993,Nc1cc([N+](=O)[O-])sn1,4.4241,76.67,-0.23243,-0.10264,0.12979,0.07384,27.115,-828.860014,-828.852505,-828.85156,-828.8929,9
148994,[NH]C1=C[CH]S(=O)(=O)C=N1,-1.8064,78.31,-0.28164,-0.11093,0.17071,0.085968,28.467,-812.810741,-812.803079,-812.802135,-812.84365,9
148995,[NH][C]1CCS(=O)(=O)CN1,1.9752,77.0,-0.25077,0.00385,0.25462,0.13358,32.257,-815.230961,-815.222552,-815.221607,-815.264211,9
148996,NC1CCS(=O)(=O)NC1,4.6016,77.13,-0.25463,0.05312,0.30775,0.157656,34.455,-816.426715,-816.417944,-816.417,-816.459916,9
148997,NC1CCS(=O)(=O)OC1,5.2303,73.47,-0.26229,0.04844,0.31073,0.145414,33.244,-836.31217,-836.303615,-836.302671,-836.345256,9
148998,[NH][C]1CCS(=O)(=O)ON1,1.7287,69.87,-0.26958,-0.01185,0.25773,0.109187,30.698,-851.121024,-851.113021,-851.112077,-851.153915,9
148999,NC1CN2C(=S)NCC12,-6.5058,90.29,-0.1959,-0.00133,0.19457,0.149114,31.121,-758.241218,-758.232984,-758.23204,-758.274879,9
149000,[NH]C1=[SH]C=C2C(N)CN21,-3.7707,89.52,-0.18807,0.00878,0.19685,0.122798,31.61,-757.024999,-757.016444,-757.0155,-757.059221,9
149001,NC1Cn2c1csc2=O,-5.4615,84.07,-0.20967,-0.00056,0.20911,0.111067,30.293,-776.932068,-776.923814,-776.922869,-776.965646,9
149002,Nc1cn2c(c1Cl)CC2,2.035,86.34,-0.1672,0.05137,0.21857,0.122553,28.112,-802.381963,-802.374558,-802.373614,-802.414272,9
149003,NC1Cn2ccc(Cl)c21,-2.331,84.86,-0.20902,0.03185,0.24087,0.124498,29.967,-802.382526,-802.374487,-802.373542,-802.416035,9
149004,NC1Cn2cc(Cl)cc21,-2.9445,86.25,-0.20791,0.03127,0.23918,0.124378,30.066,-802.383227,-802.37516,-802.374216,-802.416685,9
149005,NC1=[SH]C2=NCCN2C1,2.5551,88.96,-0.15616,0.00823,0.16439,0.121786,26.339,-757.050732,-757.043851,-757.042907,-757.082609,9
149006,Nc1cn2ccsc2n1,0.3109,86.41,-0.17742,0.00056,0.17798,0.09989,27.798,-755.886076,-755.879003,-755.878059,-755.917675,9
149007,[NH]C1=NC2=[SH]C=CN2C1,-3.8095,89.06,-0.20412,-0.02196,0.18216,0.100785,27.203,-755.879187,-755.872119,-755.871175,-755.911169,9
149008,NC1Cn2ncc(Cl)c21,-2.7498,80.4,-0.23467,0.01392,0.24859,0.112808,28.751,-818.417242,-818.409279,-818.408335,-818.450839,9
149009,Nc1cn2sccc2n1,0.3867,88.24,-0.1751,-0.01691,0.15819,0.099464,27.867,-755.874574,-755.867433,-755.866489,-755.906309,9
149010,[NH]C1=NC2=CC=[SH]N2C1,5.1167,89.91,-0.20341,-0.05617,0.14724,0.100406,25.068,-755.864146,-755.85777,-755.856826,-755.895455,9
149011,NC1CN2SC(=O)[CH][C]12,-6.1038,85.04,-0.21718,-0.03257,0.18461,0.11058,30.495,-776.913197,-776.904863,-776.903919,-776.946856,9
149012,NC1(S(=O)(=O)O)CNC1,0.0227,70.46,-0.23503,0.03189,0.26692,0.131399,35.175,-852.330592,-852.32102,-852.320076,-852.365454,9
149013,NC1C(N)C1S(=O)(=O)O,-0.864,70.95,-0.2291,0.04114,0.27024,0.131159,36.405,-852.329006,-852.319111,-852.318167,-852.364079,9
149014,NC1CNC1S(=O)(=O)O,-3.3859,71.46,-0.23556,0.03471,0.27027,0.131086,35.107,-852.320707,-852.310997,-852.310053,-852.355894,9
149015,NC1CNc2ccsc21,-0.704,89.54,-0.18615,-0.00304,0.18311,0.136427,30.903,-741.000762,-740.992809,-740.991865,-741.03352,9
149016,Nc1cnc2ccsn12,0.2198,86.48,-0.19102,-0.01966,0.17136,0.100695,28.288,-755.87109,-755.863695,-755.862751,-755.903219,9
149017,[NH][C]1CN=C2C=CSN12,-3.8811,86.31,-0.20865,-0.05125,0.1574,0.100113,27.373,-755.859571,-755.85239,-755.851446,-755.891809,9
149018,NC1CNc2cnsc21,-3.251,84.81,-0.20188,-0.02405,0.17783,0.124941,29.651,-757.04948,-757.041748,-757.040804,-757.082087,9
149019,Nc1c[nH]c2cscc12,2.286,90.48,-0.15353,-0.00635,0.14718,0.1105,28.382,-739.819897,-739.81265,-739.811706,-739.851752,9
149020,NC1c2cscc2C1N,-0.6665,90.95,-0.22531,-0.01232,0.21299,0.135315,32.398,-740.964676,-740.956265,-740.955321,-740.997986,9
149021,NC1CNc2cscc21,-1.9353,90.47,-0.18792,0.00063,0.18855,0.136359,31.111,-741.004896,-740.997018,-740.996074,-741.037438,9
149022,NC1CNc2csnc21,-1.7946,86.25,-0.20277,-0.02109,0.18168,0.124762,29.994,-757.058056,-757.050294,-757.04935,-757.090666,9
149023,NC1CNc2ncsc21,-1.5972,85.16,-0.19774,-0.02209,0.17565,0.124727,29.865,-757.058184,-757.050246,-757.049301,-757.091546,9
149024,Nc1c[nH]c2nscc12,3.5748,85.87,-0.16852,-0.02393,0.14459,0.099138,26.927,-755.877817,-755.87087,-755.869926,-755.909439,9
149025,NC1c2csnc2C1N,1.4055,86.73,-0.23458,-0.03319,0.20139,0.123644,31.311,-757.015744,-757.007495,-757.006551,-757.048961,9
149026,NC1CNc2nscc21,-3.2378,86.19,-0.20267,-0.01472,0.18795,0.124895,29.933,-757.063203,-757.055502,-757.054558,-757.09566,9
149027,NC1CNc2sccc21,1.3614,90.19,-0.18282,0.00854,0.19136,0.136211,31.124,-740.999593,-740.991601,-740.990657,-741.03236,9
149028,Nc1cnc2sccn12,1.7229,84.65,-0.17389,-0.00252,0.17137,0.099342,25.978,-755.875453,-755.868771,-755.867827,-755.906891,9
149029,[NH][C]1CN=C2[SH]=CCN12,1.8515,86.15,-0.20763,-0.02464,0.18299,0.100364,27.463,-755.873543,-755.866442,-755.865498,-755.905489,9
149030,NC1CNc2scnc21,-1.0405,86.51,-0.19515,-0.01013,0.18502,0.124729,29.986,-757.055418,-757.047624,-757.04668,-757.08807,9
149031,NC1CN=C2SNC=C21,0.642,88.85,-0.1983,-0.01883,0.17947,0.124022,30.346,-757.032179,-757.024242,-757.023298,-757.065149,9
149032,C=Nn1cc(N)c(Cl)c1,-0.4031,91.37,-0.18179,-0.03102,0.15077,0.109165,31.237,-818.436824,-818.428331,-818.427387,-818.470538,9
149033,NC(=S)N1C=CC(N)C1,4.0496,98.49,-0.20126,-0.02571,0.17555,0.147605,34.024,-758.261398,-758.252315,-758.25137,-758.295939,9
149034,C=Cn1cc(N)c(Cl)c1,0.7379,93.14,-0.17873,-0.0067,0.17203,0.121274,32.237,-802.412513,-802.403756,-802.402812,-802.446767,9
149035,C=CCc1ncc(N)s1,1.897,94.86,-0.20302,-0.00714,0.19588,0.132752,33.86,-741.006576,-740.997204,-740.99626,-741.04248,9
149036,C#CCc1ncc(N)s1,2.3778,90.25,-0.20673,-0.01139,0.19534,0.108625,31.278,-739.772885,-739.764633,-739.763689,-739.805906,9
149037,Nc1cncc(Cl)c1N,1.9847,84.9,-0.21568,-0.0073,0.20838,0.113525,30.734,-818.51262,-818.504671,-818.503727,-818.545209,9
149038,N#CCc1ncc(N)s1,4.1934,84.93,-0.21882,-0.02743,0.19139,0.098592,31.071,-755.882739,-755.874061,-755.873117,-755.917497,9
149039,C=CN1C=C(N)[SH]=C1[NH],3.1304,95.38,-0.17118,-0.00704,0.16414,0.119891,33.515,-757.050214,-757.040935,-757.039991,-757.085463,9
149040,Nc1cnc(CC=O)s1,3.9975,86.42,-0.21137,-0.03357,0.1778,0.108781,32.014,-776.955876,-776.946794,-776.94585,-776.991646,9
149041,Nc1cnc(CCO)s1,-2.0053,88.3,-0.2043,-0.01033,0.19397,0.133146,34.394,-778.143164,-778.133585,-778.13264,-778.178867,9
149042,C=CN1[CH]C(N)=[SH]C1=O,2.326,89.91,-0.18638,-0.00526,0.18112,0.108257,32.158,-776.95855,-776.949713,-776.948769,-776.99258,9
149043,Nc1cncc(N)c1Cl,2.0929,85.17,-0.19335,-0.00336,0.18999,0.110796,29.412,-818.510389,-818.502694,-818.501749,-818.542795,9
149044,C=CN1CC(N)S1(=O)=O,-0.3555,81.16,-0.22209,0.01864,0.24073,0.131646,34.399,-815.201449,-815.191887,-815.190943,-815.236861,9
149045,C=Cn1cc(N)c(=O)s1,-1.6064,95.28,-0.19305,-0.04162,0.15143,0.109065,32.915,-776.939138,-776.930116,-776.929171,-776.973335,9
149046,[NH][CH]n1cc(N)c(Cl)c1,0.5791,88.49,-0.18695,-0.0185,0.16845,0.110663,30.694,-818.477643,-818.469315,-818.46837,-818.511096,9
149047,Nc1cnc(N)c(Cl)c1,-1.6743,87.31,-0.17506,-0.01444,0.16062,0.110571,29.671,-818.513186,-818.50536,-818.504416,-818.54583,9
149048,Nc1c[nH]c(=O)cc1Cl,2.8825,82.79,-0.18855,-0.04373,0.14482,0.099398,29.311,-838.392255,-838.384467,-838.383523,-838.425003,9
149049,Nc1cn(C=O)cc1Cl,1.8195,83.14,-0.19941,-0.03399,0.16542,0.098316,29.609,-838.376446,-838.368334,-838.367389,-838.409719,9
149050,C=COc1ncc(N)s1,-2.851,90.98,-0.18361,0.00205,0.18566,0.10731,29.876,-776.931411,-776.923062,-776.922118,-776.965677,9
149051,NC1CN(C=O)S1(=O)=O,2.3316,71.34,-0.26807,-0.01033,0.25774,0.107912,32.634,-851.160124,-851.150783,-851.149839,-851.195508,9
149052,Nc1cnc(C2CC2)s1,-1.33,94.13,-0.1962,-0.00507,0.19113,0.134134,32.473,-741.001037,-740.99234,-740.991395,-741.035467,9
149053,Nc1cnc(C2CN2)s1,-3.1375,90.57,-0.20235,-0.01574,0.18661,0.123138,31.381,-757.04161,-757.033119,-757.032175,-757.075568,9
149054,Nc1cnc(C2CO2)s1,-2.7646,86.66,-0.20911,-0.02299,0.18612,0.110054,30.766,-776.918319,-776.909895,-776.908951,-776.9524,9
149055,Nc1cnc(N2CC2)s1,-0.7879,90.17,-0.19151,-0.00082,0.19069,0.122359,31.531,-757.035295,-757.026769,-757.025825,-757.069362,9
149056,Nc1cnc([N+](=O)[O-])s1,-7.8797,83.03,-0.23041,-0.08703,0.14338,0.073452,27.448,-828.856869,-828.849207,-828.848263,-828.889782,9
149057,NC1CNC(=S)N2CC12,-6.3409,92.41,-0.20033,-0.02775,0.17258,0.148524,31.807,-758.223825,-758.215445,-758.2145,-758.257449,9
149058,C=C1NC(=S)NCC1N,5.2063,98.16,-0.20478,-0.01831,0.18647,0.148411,33.748,-758.272474,-758.263665,-758.262721,-758.306297,9
149059,NC1C=CNC(=S)NC1,-5.0601,97.56,-0.20156,-0.02462,0.17694,0.149394,33.009,-758.264341,-758.255636,-758.254691,-758.298288,9
149060,Nc1c[nH]c2ccsc12,-1.2374,89.81,-0.17496,0.0042,0.17916,0.112679,30.494,-739.830472,-739.822645,-739.821701,-739.862751,9
149061,Nc1c[nH]c2ncsc12,-2.0528,85.95,-0.18582,-0.01461,0.17121,0.101291,29.204,-755.888359,-755.880805,-755.879861,-755.92043,9
149062,Nc1c[nH]c2sccc12,1.824,88.6,-0.16352,0.02022,0.18374,0.111044,30.213,-739.823464,-739.815526,-739.814582,-739.855995,9
149063,Nc1c[nH]c2scnc12,-0.6201,85.34,-0.18274,-0.00468,0.17806,0.100964,29.604,-755.881875,-755.874147,-755.873203,-755.914125,9
149064,Nc1c[nH]c2sncc12,3.8945,84.24,-0.1762,0.00093,0.17713,0.099957,28.637,-755.875461,-755.867961,-755.867017,-755.907501,9
149065,C=Cc1[nH]cc(N)c1Cl,-0.4561,94.35,-0.17435,-0.01598,0.15837,0.121387,32.853,-802.421869,-802.412839,-802.411895,-802.456256,9
149066,C#Cc1[nH]cc(N)c1Cl,-0.467,89.32,-0.19091,-0.00806,0.18285,0.098694,32.782,-801.191377,-801.182515,-801.181571,-801.225115,9
149067,Nc1c[nH]cc(Cl)c1=O,-4.1009,82.76,-0.19138,-0.01845,0.17293,0.100077,28.932,-838.38629,-838.378709,-838.377765,-838.418748,9
149068,N#Cc1[nH]cc(N)c1Cl,5.0385,82.81,-0.20119,-0.02693,0.17426,0.087532,29.628,-817.293868,-817.28565,-817.284706,-817.327182,9
149069,Nc1c[nH]c(CO)c1Cl,-0.0254,80.67,-0.18681,0.02563,0.21244,0.12287,33.794,-839.551573,-839.542224,-839.54128,-839.586482,9
149070,Nc1c[nH]c(=O)c(Cl)c1,6.0342,83.14,-0.19874,-0.04663,0.15211,0.100621,30.037,-838.391132,-838.383144,-838.3822,-838.424076,9
149071,C#CC1=C(N)C([NH])=[SH]N1,1.4737,96.15,-0.19306,-0.04434,0.14872,0.097621,33.225,-755.813381,-755.804624,-755.80368,-755.846864,9
149072,C#Cc1[nH]sc(=O)c1N,3.6489,90.42,-0.20479,-0.05698,0.14781,0.085519,32.281,-775.714609,-775.705985,-775.705041,-775.747988,9
149073,Nc1cnn2ccsc12,0.0135,86.3,-0.17177,-0.00555,0.16622,0.099941,27.675,-755.858761,-755.851468,-755.850524,-755.890861,9
149074,Nc1cnn2sccc12,-1.047,87.91,-0.17057,-0.01567,0.1549,0.099361,27.838,-755.844506,-755.837185,-755.83624,-755.876583,9
149075,NC1CN(O)S(=O)(=O)C1,-4.1857,71.58,-0.25505,0.04233,0.29738,0.131733,34.571,-852.297459,-852.288282,-852.287338,-852.331584,9
149076,C=CC1(N)CNS1(=O)=O,-4.0554,78.57,-0.24566,-0.02463,0.22103,0.131428,34.974,-815.196373,-815.186932,-815.185987,-815.231255,9
149077,C#CC1(N)CNS1(=O)=O,-3.4499,75.8,-0.25267,-0.0106,0.24207,0.107456,34.207,-813.963824,-813.954605,-813.95366,-813.998134,9
149078,C=CC1NS(=O)(=O)C1N,-3.7448,79.63,-0.25132,-0.0142,0.23712,0.131676,34.653,-815.199106,-815.189671,-815.188727,-815.234414,9
149079,C#CC1NS(=O)(=O)C1N,-3.3434,75.4,-0.25732,0.0033,0.26062,0.107772,33.84,-813.964547,-813.955396,-813.954452,-813.999154,9
149080,Nc1cnsc1C1CC1,2.6248,89.32,-0.20586,-0.01845,0.18741,0.134363,32.148,-740.994284,-740.985746,-740.984802,-741.028454,9
149081,Nc1cnsc1C1CN1,1.2725,85.63,-0.21496,-0.02766,0.1873,0.123273,31.143,-757.032088,-757.023752,-757.022808,-757.065826,9
149082,Nc1cnsc1C1CO1,-0.3963,83.27,-0.21419,-0.02845,0.18574,0.110208,30.498,-776.914563,-776.906229,-776.905285,-776.948321,9
149083,C=CCc1sncc1N,1.3711,91.97,-0.20941,-0.02084,0.18857,0.133072,33.452,-741.001734,-740.992538,-740.991594,-741.037273,9
149084,C#CCc1sncc1N,0.0574,87.51,-0.21122,-0.01936,0.19186,0.108926,32.859,-739.770017,-739.761002,-739.760058,-739.804862,9
149085,N#CCc1sncc1N,3.345,82.34,-0.22669,-0.03485,0.19184,0.098614,30.792,-755.875637,-755.866976,-755.866032,-755.910468,9
149086,Nc1cnsc1CC=O,-1.0007,83.46,-0.21948,-0.03855,0.18093,0.108852,31.743,-776.949346,-776.940333,-776.939389,-776.985004,9
149087,Nc1cnsc1CCO,-1.333,85.41,-0.21012,-0.02139,0.18873,0.133337,34.065,-778.137854,-778.128426,-778.127482,-778.173155,9
149088,Nc1cnsc1N1CC1,-2.5656,87.57,-0.19591,-0.01273,0.18318,0.122608,31.235,-757.027202,-757.018809,-757.017865,-757.061112,9
149089,Nc1cnsc1[N+](=O)[O-],2.314,77.93,-0.23792,-0.09528,0.14264,0.074169,26.595,-828.861816,-828.854554,-828.85361,-828.894174,9
149090,C=COc1sncc1N,-1.3801,88.85,-0.20553,-0.02174,0.18379,0.108965,32.2,-776.921053,-776.912091,-776.911147,-776.955935,9
149091,[NH]C1=CN=[SH]N1C1CC1,-3.0241,87.01,-0.2062,-0.04597,0.16023,0.121947,30.436,-757.016841,-757.008649,-757.007705,-757.050661,9
149092,C#CCN1[SH]=NC=C1[NH],3.2926,86.56,-0.20836,-0.04637,0.16199,0.096723,30.966,-755.789681,-755.780932,-755.779988,-755.825018,9
149093,C=C1C(N)CNS1(=O)=O,-5.1345,76.81,-0.26526,-0.02409,0.24117,0.13302,33.715,-815.203868,-815.194833,-815.193889,-815.238012,9
149094,NC1CNS(=O)(=O)C1O,6.2042,70.53,-0.25659,0.03663,0.29322,0.133406,33.651,-852.34583,-852.336844,-852.3359,-852.380306,9
149095,NC1C=CS(=O)(=O)NC1,-5.2987,76.62,-0.25937,-0.02799,0.23138,0.133441,33.146,-815.206611,-815.197974,-815.19703,-815.239993,9
149096,NC1CNS(=O)(=O)OC1,5.2742,69.5,-0.26525,0.04177,0.30702,0.134187,32.556,-852.353262,-852.344867,-852.343923,-852.386169,9
149097,NC1(S(N)(=O)=O)COC1,0.0934,70.59,-0.2594,0.04424,0.30364,0.131133,35.294,-852.323749,-852.314105,-852.313161,-852.358588,9
149098,NC1C(O)C1S(N)(=O)=O,-5.3556,70.47,-0.26062,0.03872,0.29934,0.132133,35.333,-852.323297,-852.314071,-852.313127,-852.357286,9
149099,NC1COC1S(N)(=O)=O,-4.4373,70.75,-0.26021,0.04411,0.30432,0.131935,34.468,-852.321455,-852.31225,-852.311306,-852.355344,9
149100,Nc1coc2ccsc12,1.1217,84.94,-0.18216,-0.00796,0.1742,0.099363,28.017,-759.696426,-759.689234,-759.68829,-759.728213,9
149101,NC1COc2ccsc21,-0.5857,85.24,-0.20284,-0.0097,0.19314,0.123738,29.934,-760.878383,-760.87049,-760.869546,-760.911353,9
149102,Nc1coc2cnsc12,-3.724,80.67,-0.19892,-0.03009,0.16883,0.087917,26.652,-775.744755,-775.737808,-775.736864,-775.776389,9
149103,NC1COc2cnsc21,-3.1819,80.63,-0.22091,-0.03122,0.18969,0.112282,28.646,-776.925886,-776.918253,-776.917309,-776.958617,9
149104,Nc1coc2cscc12,-1.9983,85.53,-0.17856,-0.01748,0.16108,0.099093,28.15,-759.691986,-759.684846,-759.683902,-759.723681,9
149105,NC1c2cscc2C1O,0.354,86.93,-0.23515,-0.01972,0.21543,0.122795,31.124,-760.848853,-760.840741,-760.839797,-760.882012,9
149106,NC1COc2cscc21,-1.7921,85.96,-0.20748,-0.00749,0.19999,0.123814,29.916,-760.881574,-760.873847,-760.872903,-760.914211,9
149107,Nc1coc2csnc12,1.943,81.54,-0.19315,-0.03762,0.15553,0.087744,26.7,-775.744336,-775.737513,-775.736569,-775.775778,9
149108,NC1c2nscc2C1O,-0.9036,82.5,-0.25018,-0.04115,0.20903,0.111186,29.971,-776.899755,-776.891856,-776.890911,-776.932695,9
149109,NC1COc2csnc21,-1.9631,81.73,-0.2215,-0.0295,0.192,0.112183,28.777,-776.932475,-776.924917,-776.923973,-776.965153,9
149110,Nc1coc2ncsc12,1.7656,81.15,-0.20459,-0.02992,0.17467,0.089105,27.435,-775.754783,-775.747708,-775.746764,-775.786491,9
149111,NC1COc2ncsc21,-1.3126,80.96,-0.21275,-0.02904,0.18371,0.112355,28.671,-776.934732,-776.927073,-776.926129,-776.967543,9
149112,NC1c2csnc2C1O,1.1633,82.7,-0.24928,-0.04114,0.20814,0.111085,30.054,-776.897619,-776.889667,-776.888723,-776.930681,9
149113,NC1COc2nscc21,-3.0533,81.43,-0.22655,-0.02569,0.20086,0.112426,28.586,-776.938119,-776.930606,-776.929662,-776.970674,9
149114,Nc1coc2sccc12,2.0003,83.6,-0.18444,0.00576,0.1902,0.099219,28.11,-759.691028,-759.683817,-759.682873,-759.722821,9
149115,NC1COc2sccc21,1.6138,85.59,-0.19801,0.00435,0.20236,0.123523,30.139,-760.875353,-760.867432,-760.866487,-760.908304,9
149116,Nc1coc2scnc12,1.4463,80.13,-0.19182,-0.01583,0.17599,0.087801,26.86,-775.745623,-775.738668,-775.737723,-775.777225,9
149117,NC1COc2scnc21,1.2736,81.92,-0.21148,-0.01514,0.19634,0.112015,29.011,-776.929887,-776.922158,-776.921214,-776.962764,9
149118,Nc1coc2sncc12,4.0257,79.3,-0.19683,-0.01426,0.18257,0.087823,26.732,-775.741091,-775.734137,-775.733192,-775.772711,9
149119,NC1COc2sncc21,3.8351,81.04,-0.22713,-0.01384,0.21329,0.112244,28.72,-776.927326,-776.919659,-776.918715,-776.960112,9
149120,C=Cc1occ(N)c1Cl,1.8098,89.97,-0.18956,-0.02784,0.16172,0.109393,30.955,-822.290893,-822.282446,-822.281502,-822.324459,9
149121,C#Cc1occ(N)c1Cl,-2.2594,85.26,-0.19741,-0.02363,0.17378,0.085205,30.292,-821.054715,-821.046465,-821.045521,-821.087975,9
149122,Nc1c(O)cccc1Cl,2.4812,84.93,-0.19118,0.00687,0.19805,0.110861,30.484,-822.340353,-822.332478,-822.331534,-822.372871,9
149123,[NH]C1=CC(Cl)=C(N)CO1,-4.0962,84.35,-0.1892,-0.05405,0.13515,0.098347,29.541,-838.347069,-838.339124,-838.33818,-838.380146,9
149124,Nc1c(O)cncc1Cl,-1.9092,80.49,-0.21518,-0.00525,0.20993,0.099579,29.085,-838.390968,-838.383296,-838.382351,-838.423417,9
149125,NC1(CO)CNS1(=O)=O,2.4464,71.18,-0.25608,0.03365,0.28973,0.132128,34.966,-852.33573,-852.326234,-852.32529,-852.370755,9
149126,NC1C(O)CNS1(=O)=O,2.1329,70.16,-0.26073,0.03396,0.29469,0.133796,33.386,-852.353439,-852.344809,-852.343865,-852.386898,9
149127,C=Cc1scc(O)c1N,-2.4744,96.24,-0.17924,-0.0195,0.15974,0.11957,33.822,-760.889175,-760.880023,-760.879079,-760.923547,9
149128,C#Cc1scc(O)c1N,-2.3272,92.16,-0.18534,-0.01575,0.16959,0.095752,33.09,-759.661624,-759.652813,-759.651869,-759.695025,9
149129,[NH][C]1COCS(=O)(=O)N1,1.3225,70.56,-0.27469,-0.01394,0.26075,0.109266,30.748,-851.149011,-851.140803,-851.139859,-851.18231,9
149130,C=Cc1s[nH]c(=O)c1N,-1.837,92.97,-0.1904,-0.04168,0.14872,0.108202,32.28,-776.955048,-776.946064,-776.94512,-776.989518,9
149131,C#Cc1s[nH]c(=O)c1N,-1.7781,88.61,-0.19473,-0.03933,0.1554,0.084356,31.545,-775.725042,-775.716381,-775.715437,-775.758728,9
149132,NC1CONS(=O)(=O)C1,4.4327,71.78,-0.26352,0.03594,0.29946,0.132517,33.377,-852.288864,-852.280067,-852.279123,-852.322496,9
149133,C=CC1(N)COS1(=O)=O,-4.2439,75.2,-0.26437,-0.02563,0.23874,0.11958,33.587,-835.086257,-835.07714,-835.076196,-835.120569,9
149134,C#CC1(N)COS1(=O)=O,-3.8498,72.19,-0.26692,-0.02198,0.24494,0.095294,32.977,-833.849962,-833.840999,-833.840055,-833.883873,9
149135,C=CC1OS(=O)(=O)C1N,4.0271,74.23,-0.25831,-0.01051,0.2478,0.119122,33.689,-835.082214,-835.072972,-835.072027,-835.116855,9
149136,C#CC1OS(=O)(=O)C1N,2.9378,71.98,-0.26789,-0.01264,0.25525,0.095599,32.595,-833.850428,-833.841556,-833.840612,-833.884534,9
149137,C=Cc1csc(O)c1N,-0.1686,93.47,-0.19415,-0.0248,0.16935,0.120686,34.509,-760.880826,-760.871567,-760.870622,-760.914893,9
149138,C#Cc1csc(O)c1N,-0.0882,90.9,-0.19394,-0.02284,0.1711,0.096484,34.102,-759.652981,-759.64391,-759.642966,-759.686575,9
149139,C=Cc1nsc(O)c1N,2.0163,89.79,-0.20615,-0.03785,0.1683,0.108965,33.459,-776.935197,-776.92584,-776.924896,-776.969888,9
149140,C#Cc1nsc(O)c1N,-1.1476,87.1,-0.19116,-0.03461,0.15655,0.083505,30.108,-775.701361,-775.693193,-775.692249,-775.734356,9
149141,C=C1C(N)COS1(=O)=O,5.8789,73.22,-0.27506,-0.03585,0.23921,0.120382,32.654,-835.088469,-835.079547,-835.078603,-835.123386,9
149142,NC1COS(=O)(=O)C1N,4.0553,70.6,-0.25667,0.03652,0.29319,0.13369,33.943,-852.355419,-852.3464,-852.345456,-852.389435,9
149143,NC1C=CS(=O)(=O)OC1,-6.0206,73.04,-0.26261,-0.03888,0.22373,0.121304,31.754,-835.091462,-835.083064,-835.082119,-835.124765,9
149144,[NH][C]1COS(=O)(=O)CN1,2.4451,69.37,-0.26007,-0.00213,0.25794,0.110074,30.512,-851.16162,-851.153563,-851.152619,-851.194574,9
149145,Nc1csc2c1CC=C2,0.1088,94.58,-0.18709,-0.01959,0.1675,0.123573,30.59,-723.767588,-723.75992,-723.758976,-723.799671,9
149146,Nc1csc2c1C=CC2,-0.2319,92.87,-0.18124,-0.01171,0.16953,0.122483,29.8,-723.763791,-723.756258,-723.755313,-723.795804,9
149147,Nc1csc2c1CCC2,-0.1757,93.95,-0.19078,0.00956,0.20034,0.147711,32.013,-724.971711,-724.963533,-724.962589,-725.004502,9
149148,Nc1csc2c1NCC2,0.5597,90.52,-0.15897,0.02281,0.18178,0.133625,28.103,-740.999985,-740.992656,-740.991712,-741.032166,9
149149,Nc1csc2cc[nH]c12,-0.0213,89.23,-0.17004,0.01779,0.18783,0.11162,29.796,-739.829424,-739.821748,-739.820804,-739.861564,9
149150,Nc1csc2ccoc12,-0.098,85.27,-0.19185,-0.00517,0.18668,0.100627,28.737,-759.700517,-759.693212,-759.692268,-759.732333,9
149151,Nc1csc2c1OCC2,-0.6565,86.66,-0.19343,0.00735,0.20078,0.123726,30.673,-760.886295,-760.878254,-760.87731,-760.919118,9
149152,Nc1csc2ccsc12,-0.173,100.55,-0.18359,-0.01729,0.1663,0.09639,29.667,-1082.690475,-1082.682843,-1082.681899,-1082.723002,9
149153,Nc1csc2c1CNC2,0.8674,89.7,-0.19559,0.00541,0.201,0.136498,31.354,-741.004711,-740.996552,-740.995608,-741.037646,9
149154,Nc1csc2cnoc12,-2.7674,81.3,-0.21092,-0.03244,0.17848,0.08874,27.646,-775.722448,-775.715317,-775.714373,-775.754177,9
149155,Nc1csc2c1COC2,-1.9252,86.32,-0.18928,0.00445,0.19373,0.122224,29.673,-760.881571,-760.873593,-760.872649,-760.914691,9
149156,Nc1csc2c1CCN2,-0.708,90.98,-0.172,0.022,0.194,0.136261,31.695,-741.008641,-741.000522,-740.999578,-741.041314,9
149157,NC1=CSC2=NCCN12,-1.6173,87.22,-0.16362,0.0279,0.19152,0.122341,28.065,-757.05946,-757.052072,-757.051127,-757.091751,9
149158,Nc1csc2ncoc12,1.8643,80.64,-0.1934,-0.01484,0.17856,0.088085,26.614,-775.755178,-775.748247,-775.747303,-775.786768,9
149159,Nc1csc2[nH]ccc12,-1.012,88.59,-0.18074,0.02845,0.20919,0.112984,30.365,-739.83026,-739.822618,-739.821674,-739.862254,9
149160,Nc1csc2[nH]cnc12,-0.9057,84.15,-0.1785,0.02787,0.20637,0.100729,27.998,-755.888256,-755.88108,-755.880136,-755.919954,9
149161,Nc1csc2occc12,-1.0305,83.85,-0.18335,0.01652,0.19987,0.099397,27.965,-759.693996,-759.68684,-759.685896,-759.725725,9
149162,Nc1csc2c1CCO2,-0.0006,86.3,-0.18113,0.02044,0.20157,0.123284,28.827,-760.883992,-760.876638,-760.875693,-760.916021,9
149163,Nc1csc2ocnc12,-1.1152,79.79,-0.19187,0.00021,0.19208,0.088111,26.599,-775.753764,-775.746848,-775.745904,-775.785345,9
149164,Nc1csc2oncc12,4.0375,80.09,-0.19829,-0.01131,0.18698,0.087497,26.854,-775.717725,-775.710755,-775.709811,-775.74935,9
149165,Nc1csc2sccc12,1.4435,99.14,-0.18303,-0.00796,0.17507,0.096303,29.685,-1082.686954,-1082.679313,-1082.678369,-1082.719496,9
149166,Nc1csc(C2CC2)c1,0.2585,94.92,-0.19016,0.00253,0.19269,0.145773,33.55,-724.942461,-724.933691,-724.932747,-724.976937,9
149167,Nc1cscc1C1CC1,-1.4936,93.88,-0.19368,0.00587,0.19955,0.145951,33.399,-724.943419,-724.934796,-724.933851,-724.977298,9
149168,Nc1csc(C2CN2)c1,1.9099,92.57,-0.19594,-0.00709,0.18885,0.134588,32.594,-740.982258,-740.973655,-740.972711,-741.016471,9
149169,Nc1cscc1C1CN1,0.026,90.25,-0.1992,-0.00366,0.19554,0.134943,32.366,-740.983419,-740.974978,-740.974034,-741.017112,9
149170,Nc1csc(C2CO2)c1,1.7671,88.62,-0.19603,-0.0083,0.18773,0.121708,31.802,-760.864873,-760.856404,-760.85546,-760.898664,9
149171,Nc1cscc1C1CO1,-0.6992,86.45,-0.19593,-0.00395,0.19198,0.122142,31.468,-760.864776,-760.856477,-760.855532,-760.898722,9
149172,C=CCc1cscc1N,-0.4959,96.51,-0.1983,0.00121,0.19951,0.144762,34.658,-724.950919,-724.941721,-724.940777,-724.98558,9
149173,C#CCc1cscc1N,-0.2456,91.47,-0.18667,0.00805,0.19472,0.119464,33.329,-723.718855,-723.709948,-723.709004,-723.753065,9
149174,N#CCc1cscc1N,2.6262,86.33,-0.19891,-0.00593,0.19298,0.109211,31.191,-739.826659,-739.818114,-739.81717,-739.860773,9
149175,Nc1cscc1CC=O,-1.7447,87.56,-0.20912,-0.02284,0.18628,0.120626,32.86,-760.899403,-760.89037,-760.889426,-760.9345,9
149176,Nc1cscc1CCO,0.16,89.56,-0.19874,0.00362,0.20236,0.14491,35.279,-762.085778,-762.076263,-762.075319,-762.120877,9
149177,N=C(N)c1cc(N)cs1,-2.9031,91.15,-0.20482,-0.03199,0.17283,0.12314,33.678,-757.082864,-757.074074,-757.07313,-757.116577,9
149178,NC(=O)c1cc(N)cs1,-2.3895,86.17,-0.19548,-0.03364,0.16184,0.108793,30.642,-776.986252,-776.97797,-776.977026,-777.019984,9
149179,Nc1cscc1C=NO,-0.2031,92.55,-0.19194,-0.03465,0.15729,0.108029,30.18,-776.904518,-776.896519,-776.895575,-776.937602,9
149180,Nc1csc(N2CC2)c1,-0.1674,93.03,-0.18076,0.01254,0.1933,0.133807,32.808,-740.976212,-740.967578,-740.966634,-741.010242,9
149181,Nc1cscc1N1CC1,1.5668,91.42,-0.19175,0.00911,0.20086,0.134359,32.413,-740.978949,-740.97057,-740.969626,-741.012297,9
149182,N=CNc1cscc1N,-0.5046,93.89,-0.18736,-0.0059,0.18146,0.120862,31.064,-757.066548,-757.058132,-757.057188,-757.100564,9
149183,Nc1cscc1NC=O,-2.3012,87.56,-0.19774,-0.01745,0.18029,0.108644,29.838,-776.96646,-776.958288,-776.957344,-777.000275,9
149184,Nc1csc([N+](=O)[O-])c1,6.3391,83.29,-0.21467,-0.08585,0.12882,0.085332,28.46,-812.804296,-812.796533,-812.795589,-812.837256,9
149185,Nc1cscc1[N+](=O)[O-],3.1227,81.88,-0.21205,-0.08258,0.12947,0.085636,27.984,-812.811824,-812.804377,-812.803433,-812.844391,9
149186,C=COc1cscc1N,0.5155,92.24,-0.19722,-0.00114,0.19608,0.120685,33.463,-760.87582,-760.866859,-760.865914,-760.910224,9
149187,C=Cc1scc(N)c1Cl,1.1338,103.92,-0.20065,-0.04318,0.15747,0.107101,33.724,-1145.277573,-1145.268421,-1145.267477,-1145.312221,9
149188,C#Cc1scc(N)c1Cl,2.2533,100.58,-0.1988,-0.03791,0.16089,0.082055,32.054,-1144.044259,-1144.035572,-1144.034627,-1144.078203,9
149189,C=Cc1scc(N)c1N,-2.1507,100.52,-0.18838,-0.02235,0.16603,0.133574,35.257,-741.01289,-741.003501,-741.002557,-741.047416,9
149190,C#Cc1scc(N)c1N,2.0064,96.65,-0.1956,-0.01858,0.17702,0.109778,34.553,-739.785307,-739.77627,-739.775326,-739.818826,9
149191,C=Cc1scc(N)c1O,-0.845,95.93,-0.19186,-0.02864,0.16322,0.120629,34.739,-760.889774,-760.880441,-760.879497,-760.924082,9
149192,C#Cc1scc(N)c1O,1.4345,92.23,-0.18935,-0.02035,0.169,0.096001,32.883,-759.661458,-759.65275,-759.651806,-759.694753,9
149193,C=CCc1cc(N)cs1,1.2331,98.07,-0.19159,0.00121,0.1928,0.144662,34.768,-724.952087,-724.942765,-724.94182,-724.98722,9
149194,C#CCc1cc(N)cs1,-1.6608,92.78,-0.1947,-0.00126,0.19344,0.1206,34.158,-723.719122,-723.709985,-723.709041,-723.754191,9
149195,C=CCc1nc(N)cs1,0.6814,93.91,-0.19717,-0.01296,0.18421,0.133111,33.688,-741.01651,-741.007411,-741.006467,-741.051457,9
149196,C#CCc1nc(N)cs1,0.8015,88.61,-0.19999,-0.01407,0.18592,0.108888,33.125,-739.784221,-739.775263,-739.774319,-739.819181,9
149197,N#CCc1cc(N)cs1,-3.6501,87.76,-0.20799,-0.01901,0.18898,0.110388,32.036,-739.826956,-739.818194,-739.81725,-739.8621,9
149198,N#CCc1nc(N)cs1,-3.9595,83.53,-0.21293,-0.03114,0.18179,0.098676,31.005,-755.890131,-755.881582,-755.880638,-755.924896,9
149199,Nc1csc(CC=O)c1,3.7989,89.26,-0.2023,-0.02735,0.17495,0.120493,33.008,-760.900101,-760.890967,-760.890023,-760.935609,9
149200,Nc1csc(CCO)c1,-1.6126,90.99,-0.19442,0.00027,0.19469,0.144798,35.449,-762.087096,-762.077442,-762.076498,-762.122718,9
149201,Nc1csc(CC=O)n1,-3.4774,85.11,-0.20737,-0.03645,0.17092,0.108979,31.926,-776.963951,-776.95503,-776.954086,-776.999495,9
149202,Nc1csc(CCO)n1,-1.5356,87.17,-0.20049,-0.01507,0.18542,0.133293,34.336,-778.151306,-778.141866,-778.140922,-778.18699,9
149203,N#Cc1scc(N)c1N,-5.9619,89.51,-0.21567,-0.03822,0.17745,0.099824,32.112,-755.89127,-755.882707,-755.881762,-755.92457,9
149204,Nc1csc(C=NO)c1,2.3482,95.26,-0.18505,-0.03801,0.14704,0.108347,32.075,-776.907632,-776.898968,-776.898024,-776.941414,9
149205,Nc1csc(CO)c1N,1.8453,87.86,-0.18736,0.00327,0.19063,0.133725,35.917,-778.139809,-778.130251,-778.129307,-778.174087,9
149206,Nc1csc(C2CC2)n1,0.3015,92.67,-0.19326,-0.00963,0.18363,0.134406,32.411,-741.010161,-741.001678,-741.000733,-741.043966,9
149207,Nc1csc(C2CN2)n1,2.043,89.07,-0.20085,-0.02147,0.17938,0.123356,31.328,-757.050188,-757.041879,-757.040935,-757.083835,9
149208,Nc1csc(C2CO2)n1,1.318,84.47,-0.20138,-0.02325,0.17813,0.110224,30.692,-776.928531,-776.920315,-776.91937,-776.961958,9
149209,Nc1csc(N2CC2)n1,-1.0959,88.52,-0.18627,-0.00758,0.17869,0.121338,28.536,-757.041327,-757.034061,-757.033117,-757.073386,9
149210,Nc1csc([N+](=O)[O-])n1,6.0024,79.33,-0.22298,-0.09766,0.12532,0.073557,27.337,-828.86078,-828.853223,-828.852279,-828.893686,9
149211,C=Cc1c(N)csc1N,-0.4177,97.32,-0.18002,-0.01011,0.16991,0.133862,35.267,-741.008963,-740.999855,-740.998911,-741.042459,9
149212,C#Cc1c(N)csc1N,-0.694,94.48,-0.1809,-0.00343,0.17747,0.109161,35.373,-739.783972,-739.774733,-739.773789,-739.817565,9
149213,N#Cc1c(N)csc1N,2.6985,87.41,-0.18521,-0.01246,0.17275,0.097079,30.984,-755.89065,-755.88223,-755.881286,-755.923875,9
149214,Nc1csc(N)c1CO,-0.1844,87.42,-0.17865,0.01297,0.19162,0.134049,35.71,-778.139685,-778.130318,-778.129374,-778.173637,9
149215,N=CNc1cc(N)cs1,-2.7952,96.04,-0.17633,-0.00402,0.17231,0.121086,32.882,-757.068748,-757.059699,-757.058755,-757.104035,9
149216,Nc1csc(NC=O)c1,4.7766,89.33,-0.18677,-0.01675,0.17002,0.108789,29.696,-776.96843,-776.960507,-776.959563,-777.001403,9
149217,C=CN1C(N)=C[SH]=C1[NH],1.7575,91.38,-0.18217,-0.01292,0.16925,0.121757,33.42,-757.048643,-757.039904,-757.038959,-757.082146,9
149218,C=Cc1c(N)csc1O,1.0444,92.55,-0.19126,-0.02014,0.17112,0.121277,34.01,-760.885492,-760.876629,-760.875685,-760.918875,9
149219,C#Cc1c(N)csc1O,2.17,89.6,-0.18377,-0.00746,0.17631,0.095763,32.982,-759.659038,-759.650308,-759.649364,-759.692337,9
149220,C=COc1cc(N)cs1,1.2194,94.25,-0.19146,-0.00096,0.1905,0.120306,33.686,-760.871183,-760.862075,-760.861131,-760.905955,9
149221,C=COc1nc(N)cs1,-0.6402,89.81,-0.19648,-0.01398,0.1825,0.10902,32.424,-776.938794,-776.929982,-776.929038,-776.973134,9
149222,C=Cn1c(N)csc1=O,0.3374,86.92,-0.20043,-0.00912,0.19131,0.110129,32.156,-776.961416,-776.952915,-776.951971,-776.99474,9
149223,NC1=CSN2CC[N][C]12,-0.761,89.0,-0.17934,-0.01502,0.16432,0.124293,30.281,-757.048711,-757.040913,-757.039969,-757.08107,9
149224,Nc1csnc1C1CC1,-0.0436,90.95,-0.2068,-0.01613,0.19067,0.134366,32.188,-740.997888,-740.98944,-740.988495,-741.031853,9
149225,Nc1csnc1C1CN1,1.8257,87.44,-0.21169,-0.02685,0.18484,0.123133,31.227,-757.038198,-757.029839,-757.028894,-757.072181,9
149226,Nc1csnc1C1CO1,-0.9642,83.15,-0.20463,-0.02515,0.17948,0.110288,30.563,-776.918617,-776.910531,-776.909587,-776.952003,9
149227,C=CCc1nscc1N,0.005,92.62,-0.21087,-0.01863,0.19224,0.133075,33.531,-741.004252,-740.99524,-740.994296,-741.038809,9
149228,C#CCc1nscc1N,-1.7379,88.01,-0.21485,-0.01889,0.19596,0.108765,32.992,-739.771223,-739.762334,-739.76139,-739.805609,9
149229,N#CCc1nscc1N,-4.8239,82.83,-0.22924,-0.03362,0.19562,0.098526,30.855,-755.878715,-755.870197,-755.869253,-755.91302,9
149230,Nc1csnc1CC=O,2.2831,83.57,-0.22101,-0.03356,0.18745,0.108747,31.823,-776.951565,-776.942672,-776.941728,-776.986672,9
149231,Nc1csnc1CCO,1.3976,85.75,-0.21142,-0.01724,0.19418,0.133064,34.237,-778.140374,-778.130999,-778.130055,-778.175525,9
149232,Nc1csnc1N1CC1,0.8423,87.93,-0.20067,-0.01118,0.18949,0.122809,31.16,-757.037434,-757.029232,-757.028288,-757.070897,9
149233,Nc1csnc1[N+](=O)[O-],-3.4933,77.79,-0.22817,-0.09295,0.13522,0.073748,26.843,-828.857411,-828.85013,-828.849186,-828.890005,9
149234,C=COc1nscc1N,-0.2402,89.23,-0.19513,-0.01531,0.17982,0.108204,31.256,-776.935565,-776.926987,-776.926042,-776.969804,9
149235,C=CN1[SH]=CC(N)=C1[NH],-0.8235,94.34,-0.18103,-0.02165,0.15938,0.120209,32.731,-757.041402,-757.032558,-757.031613,-757.076026,9
149236,C=Cn1scc(N)c1=O,-1.156,89.24,-0.20178,-0.03586,0.16592,0.109485,32.573,-776.949455,-776.940742,-776.939797,-776.983023,9
149237,NC1=CS(=O)(=O)C2CC12,-6.9633,78.06,-0.22958,-0.00249,0.22709,0.12149,31.996,-797.958949,-797.95088,-797.949936,-797.991482,9
149238,[NH][C]1CS(=O)(=O)C2CN12,-2.2397,73.44,-0.27095,-0.02529,0.24566,0.109321,29.65,-813.994691,-813.987007,-813.986063,-814.027221,9
149239,NC1=CS(=O)(=O)C2CN12,-6.0512,74.54,-0.23424,-0.00446,0.22978,0.109661,31.06,-813.995862,-813.987932,-813.986988,-814.028332,9
149240,NC1=CS(=O)(=O)C2NC12,-6.8706,75.06,-0.2337,-0.01113,0.22257,0.109862,31.217,-813.991755,-813.983811,-813.982867,-814.024194,9
149241,NC1=CS(=O)(=O)C2OC12,-6.5492,71.25,-0.2423,-0.02688,0.21542,0.097058,30.535,-833.871644,-833.863757,-833.862813,-833.904087,9
149242,[CH2]C1=C(N)[CH]S(=O)(=O)C1,6.3409,83.76,-0.23461,-0.04964,0.18497,0.120667,33.143,-797.975897,-797.967364,-797.96642,-798.0093,9
149243,NC1=CS(=O)(=O)C=C1N,7.5129,77.91,-0.21903,-0.04925,0.16978,0.109785,33.244,-814.024073,-814.015579,-814.014635,-814.057015,9
149244,NC1=CS(=O)(=O)CC1=O,-4.5828,73.83,-0.24724,-0.08091,0.16633,0.096016,29.964,-833.930244,-833.922265,-833.92132,-833.963387,9
149245,NC1=CS(=O)(=O)CC1O,-5.9262,74.65,-0.23501,-0.00602,0.22899,0.120713,33.667,-835.107387,-835.098653,-835.097709,-835.141058,9
149246,C=C1CC(N)=CS1(=O)=O,-6.874,82.32,-0.22735,-0.02192,0.20543,0.119255,30.196,-797.968978,-797.961297,-797.960353,-798.001258,9
149247,NC1=CS(=O)(=O)CCC1,-6.4405,81.47,-0.22837,-0.00241,0.22596,0.144985,34.266,-799.177493,-799.16852,-799.167576,-799.212032,9
149248,[NH][C]1CS(=O)(=O)CCN1,2.9401,77.01,-0.25203,0.00176,0.25379,0.133881,32.041,-815.235185,-815.226869,-815.225924,-815.268327,9
149249,NC1=CS(=O)(=O)CCN1,6.3806,78.67,-0.21867,0.01386,0.23253,0.13393,33.635,-815.231647,-815.223058,-815.222114,-815.264782,9
149250,C=C1OC(N)=CS1(=O)=O,-6.5027,75.15,-0.23194,-0.02549,0.20645,0.095126,30.909,-833.894193,-833.88591,-833.884965,-833.92759,9
149251,NC1=CS(=O)(=O)CCO1,-5.5108,74.67,-0.2252,0.01281,0.23801,0.121047,32.673,-835.107644,-835.09914,-835.098196,-835.140865,9
149252,NC1=CS(=O)(=O)CNC1,6.2907,78.96,-0.23105,-0.00382,0.22723,0.133723,33.602,-815.219099,-815.210424,-815.20948,-815.252416,9
149253,NC1=CS(=O)(=O)C(=O)C1,-8.6438,74.41,-0.2417,-0.06165,0.18005,0.095454,30.509,-833.915356,-833.906987,-833.906043,-833.949307,9
149254,NC1=CS(=O)(=O)C(O)C1,-6.9205,75.05,-0.2386,-0.00453,0.23407,0.120174,33.826,-835.110915,-835.102006,-835.101062,-835.145666,9
149255,NC1=CS(=O)(=O)COC1,6.4685,75.93,-0.23697,-0.00858,0.22839,0.120724,32.665,-835.089456,-835.080899,-835.079955,-835.122772,9
149256,[NH][C]1CS(=O)(=O)C(=O)N1,-4.6841,69.92,-0.28231,-0.05625,0.22606,0.085377,27.551,-849.989645,-849.982381,-849.981437,-850.021776,9
149257,[NH][C]1CS(=O)(=O)CON1,3.1482,71.34,-0.26495,-0.01649,0.24846,0.10839,31.208,-851.099292,-851.091071,-851.090127,-851.132481,9
149258,NC1=CS(=O)(=O)C(=O)N1,9.2759,70.09,-0.23518,-0.04549,0.18969,0.084074,30.568,-849.980943,-849.972514,-849.971569,-850.014394,9
149259,NC1=CS(=O)(=O)N2CC12,-7.5538,74.35,-0.23893,-0.01105,0.22788,0.109737,31.115,-814.001611,-813.99371,-813.992766,-814.033941,9
149260,NC1CS(=O)(=O)N2CC12,5.9692,73.93,-0.26813,0.04309,0.31122,0.133636,31.945,-815.194355,-815.186129,-815.185185,-815.22723,9
149261,[CH2]C1=C(N)[CH]S(=O)(=O)N1,-5.8869,80.01,-0.23619,-0.04675,0.18944,0.109204,32.871,-814.029118,-814.020701,-814.019757,-814.062119,9
149262,C=C1NS(=O)(=O)CC1N,4.3233,77.63,-0.23379,0.00924,0.24303,0.132482,34.242,-815.220261,-815.211362,-815.210417,-815.254052,9
149263,NC1=CS(=O)(=O)NC1=O,-3.8706,69.06,-0.24748,-0.06032,0.18716,0.084713,29.702,-849.998782,-849.990758,-849.989814,-850.032155,9
149264,NC1CS(=O)(=O)NC1=O,2.1023,68.25,-0.26616,-0.01395,0.25221,0.109347,31.924,-851.18989,-851.181333,-851.180389,-851.22356,9
149265,NC1=CS(=O)(=O)NCC1,-6.1667,78.3,-0.2269,0.00046,0.22736,0.133743,33.529,-815.227024,-815.218433,-815.217489,-815.260189,9
149266,NC1C=CNS(=O)(=O)C1,3.7244,75.93,-0.23455,0.00797,0.24252,0.13338,33.398,-815.219038,-815.210394,-815.20945,-815.25225,9
149267,NC1=CS(=O)(=O)N(O)C1,-6.4122,72.52,-0.23946,-0.00653,0.23293,0.107925,33.636,-851.100543,-851.091677,-851.090733,-851.13405,9
149268,NC1=CS(=O)(=O)NOC1,-6.2423,72.62,-0.23897,-0.0098,0.22917,0.108708,32.351,-851.095084,-851.086692,-851.085748,-851.128035,9
149269,[CH2]C1=C(N)[CH]S(=O)(=O)O1,-6.8385,75.94,-0.24238,-0.04989,0.19249,0.095546,30.664,-833.912689,-833.904596,-833.903651,-833.94581,9
149270,C=C1OS(=O)(=O)CC1N,4.6016,73.67,-0.255,0.00428,0.25928,0.120026,32.813,-835.099196,-835.090475,-835.08953,-835.133234,9
149271,NC1=CS(=O)(=O)OCC1,7.364,74.52,-0.23439,-0.00616,0.22823,0.121514,32.341,-835.114323,-835.105977,-835.105033,-835.147306,9
149272,NC1C=COS(=O)(=O)C1,4.8839,71.95,-0.25472,-0.00062,0.2541,0.121071,32.016,-835.099735,-835.091344,-835.0904,-835.132824,9
149273,NC1C=NOS(=O)(=O)C1,5.631,69.27,-0.27535,-0.03765,0.2377,0.108228,31.539,-851.107174,-851.09878,-851.097836,-851.14035,9
149274,[NH][C]1N2CC2CS1(=O)=O,-3.5326,74.02,-0.26552,-0.04044,0.22508,0.109479,29.763,-813.991301,-813.983497,-813.982553,-814.023907,9
149275,[NH][C]1NC2CC1S2(=O)=O,-0.9536,75.21,-0.24076,-0.01187,0.22889,0.110716,29.373,-814.008048,-814.000618,-813.999674,-814.039949,9
149276,[NH][C]1NC2CC2S1(=O)=O,-5.3678,74.05,-0.25395,-0.01693,0.23702,0.109919,30.296,-814.006279,-813.998409,-813.997465,-814.038985,9
149277,Nc1nc2c(s1)CC=C2,-1.3638,89.87,-0.18135,-0.01133,0.17002,0.111133,28.47,-739.82927,-739.821968,-739.821024,-739.861157,9
149278,Nc1nc2c(s1)C=CC2,1.575,91.84,-0.17705,-0.01145,0.1656,0.110948,28.614,-739.830012,-739.822697,-739.821753,-739.86187,9
149279,Nc1nc2c(s1)CCC2,-1.204,91.39,-0.18684,0.0145,0.20134,0.135047,27.952,-741.035677,-741.028545,-741.027601,-741.067565,9
149280,[NH]C1=NC2=C[CH]CN2S1,-5.8757,89.03,-0.20372,-0.05868,0.14504,0.100137,27.453,-755.865133,-755.85779,-755.856846,-755.898264,9
149281,[NH]C1=NC2CC=CN2S1,4.8888,89.04,-0.20096,-0.03774,0.16322,0.099625,27.906,-755.862762,-755.855466,-755.854522,-755.895019,9
149282,[NH]C1=NC2CCCN2S1,5.8513,89.15,-0.20281,-0.0135,0.18931,0.123995,27.123,-757.071959,-757.064803,-757.063859,-757.104524,9
149283,Nc1nc2c(s1)NCC2,-0.0822,88.69,-0.17247,0.00802,0.18049,0.124797,30.452,-757.069277,-757.061358,-757.060413,-757.101841,9
149284,Nc1nc2cc[nH]c2s1,0.7265,86.08,-0.17587,0.00659,0.18246,0.100209,28.475,-755.890929,-755.883528,-755.882584,-755.922881,9
149285,Nc1nc2ccoc2s1,-1.9061,81.47,-0.19012,0.00096,0.19108,0.087885,26.71,-775.755957,-775.748989,-775.748045,-775.787611,9
149286,Nc1nc2c(s1)OCC2,1.056,83.57,-0.17156,0.00985,0.18141,0.110611,26.872,-776.942231,-776.935184,-776.934239,-776.974106,9
149287,Nc1nc2ccsc2[nH]1,-2.6437,84.9,-0.17808,0.01587,0.19395,0.099982,28.436,-755.892638,-755.885149,-755.884205,-755.924815,9
149288,Nc1nc2ccsc2o1,-1.8572,80.36,-0.19374,0.00233,0.19607,0.088062,26.432,-775.764613,-775.757758,-775.756814,-775.796188,9
149289,Nc1nc2c(s1)CNC2,-1.5945,87.35,-0.1988,0.00034,0.19914,0.124974,30.351,-757.068948,-757.060966,-757.060021,-757.101732,9
149290,Nc1nc2c(s1)COC2,3.2739,83.77,-0.19746,0.00333,0.20079,0.110943,28.357,-776.946616,-776.938912,-776.937967,-776.979412,9
149291,[NH]C1NC2=C(C[SH]=C2)N1,0.3843,89.73,-0.19367,-0.00422,0.18945,0.100782,29.349,-755.894164,-755.886601,-755.885656,-755.926536,9
149292,[NH]C1NC2=C(C=[SH]C2)O1,-1.1766,84.39,-0.21054,-0.01362,0.19692,0.088668,27.499,-775.767086,-775.760096,-775.759151,-775.798796,9
149293,Nc1nc2c(s1)CCN2,-0.3683,88.14,-0.17138,0.00687,0.17825,0.125032,30.426,-757.076046,-757.068168,-757.067224,-757.108514,9
149294,Nc1nc2[nH]ccc2s1,-1.0585,86.78,-0.17255,0.01696,0.18951,0.100614,28.141,-755.899852,-755.892656,-755.891711,-755.931538,9
149295,Nc1nc2occc2s1,2.0612,82.53,-0.18648,0.00147,0.18795,0.088155,26.542,-775.766045,-775.75917,-775.758226,-775.79757,9
149296,Nc1nc2c(s1)CCO2,-1.2808,83.48,-0.17599,0.01031,0.1863,0.111184,26.377,-776.952344,-776.945426,-776.944482,-776.984173,9
149297,Nc1nc2sccc2[nH]1,-3.4676,86.12,-0.17543,0.01224,0.18767,0.100183,28.292,-755.89649,-755.889171,-755.888227,-755.928335,9
149298,Nc1nc2sccc2o1,2.3839,81.86,-0.19036,-0.00168,0.18868,0.088116,26.387,-775.769936,-775.763141,-775.762197,-775.801396,9
149299,[NH]C1=c2sccc2=C[N]1,4.5784,87.63,-0.24615,-0.09336,0.15279,0.08952,25.72,-738.617934,-738.611323,-738.610379,-738.649367,9
149300,[NH][C]1NCc2ccsc21,-2.0409,89.14,-0.21704,-0.0342,0.18284,0.112575,26.71,-739.833977,-739.827265,-739.826321,-739.865403,9
149301,Nc1ncc2ccsn12,1.6013,87.13,-0.16963,-0.02243,0.1472,0.099669,27.703,-755.871784,-755.864578,-755.863633,-755.90367,9
149302,[NH]C1=c2sncc2=C[N]1,2.0,82.56,-0.26874,-0.10792,0.16082,0.077901,24.555,-754.664092,-754.657655,-754.656711,-754.695438,9
149303,[NH][C]1NCc2cnsc21,-0.5117,84.35,-0.23059,-0.05496,0.17563,0.101055,25.469,-755.881253,-755.874755,-755.873811,-755.912548,9
149304,[NH]C1=NC=C2C[SH]=CC21,-4.1658,89.48,-0.25188,-0.07758,0.1743,0.089506,25.77,-738.622113,-738.615547,-738.614603,-738.653483,9
149305,[NH][C]1NCc2cscc21,1.5975,89.38,-0.21831,-0.03148,0.18683,0.112603,26.698,-739.834576,-739.827949,-739.827004,-739.865918,9
149306,[NH]C1=NC=C2C=[SH]N=C21,3.827,84.43,-0.2677,-0.08972,0.17798,0.077819,24.662,-754.669284,-754.662893,-754.661948,-754.700535,9
149307,[NH][C]1NCc2csnc21,1.3613,85.17,-0.22607,-0.05204,0.17403,0.101045,25.487,-755.884221,-755.877792,-755.876848,-755.915428,9
149308,[NH]C1=c2scnc2=C[N]1,3.7006,82.76,-0.25811,-0.1035,0.15461,0.077826,24.687,-754.669613,-754.66316,-754.662216,-754.70096,9
149309,[NH][C]1NCc2ncsc21,1.3757,84.78,-0.22481,-0.0495,0.17531,0.10097,25.631,-755.88774,-755.8812,-755.880256,-755.919068,9
149310,[NH]C1=NC=C2[N][SH]=CC21,-2.6763,84.28,-0.27059,-0.09155,0.17904,0.07776,24.691,-754.669157,-754.662769,-754.661825,-754.700405,9
149311,[NH][C]1NCc2nscc21,-0.5252,85.03,-0.22725,-0.05062,0.17663,0.100905,25.583,-755.885466,-755.879029,-755.878085,-755.916676,9
149312,[NH]C1=c2ccsc2=C[N]1,-4.1076,88.9,-0.24341,-0.09329,0.15012,0.089519,25.736,-738.618678,-738.612068,-738.611124,-738.650102,9
149313,[NH][C]1NCc2sccc21,2.1946,88.84,-0.21718,-0.02577,0.19141,0.112608,26.716,-739.833209,-739.826492,-739.825548,-739.864648,9
149314,Nc1ncc2sccn12,0.4971,85.37,-0.18396,-0.00848,0.17548,0.101284,28.188,-755.883499,-755.876219,-755.875275,-755.915408,9
149315,[NH]C1=c2ncsc2=C[N]1,4.3285,84.04,-0.25763,-0.10295,0.15468,0.077933,24.65,-754.670537,-754.664089,-754.663145,-754.701867,9
149316,[NH][C]1NCc2scnc21,2.6059,85.03,-0.22244,-0.04099,0.18145,0.101098,25.581,-755.886841,-755.880285,-755.879341,-755.918201,9
149317,[NH]C1=c2cnsc2=C[N]1,-1.8738,83.83,-0.27397,-0.10867,0.1653,0.07795,24.547,-754.664764,-754.658338,-754.657394,-754.696089,9
149318,[NH][C]1NCc2sncc21,-0.1304,84.24,-0.22873,-0.04439,0.18434,0.101062,25.487,-755.881594,-755.875079,-755.874135,-755.912916,9
149319,C=CCc1cnc(N)s1,0.2072,94.19,-0.20421,-0.00312,0.20109,0.133215,33.701,-741.014801,-741.005596,-741.004652,-741.050047,9
149320,C#CCc1cnc(N)s1,0.4279,89.36,-0.2086,-0.00489,0.20371,0.109315,33.003,-739.783494,-739.774578,-739.773634,-739.817967,9
149321,C=CCc1csc(N)n1,1.5187,93.81,-0.20591,-0.0002,0.20571,0.133072,33.856,-741.018273,-741.00915,-741.008206,-741.053147,9
149322,C#CCc1csc(N)n1,-1.3228,89.1,-0.21036,-0.00384,0.20652,0.109067,33.219,-739.785977,-739.777079,-739.776134,-739.820426,9
149323,Nc1nccc(Cl)c1Cl,1.5536,89.15,-0.22277,-0.032,0.19077,0.085691,28.144,-1222.779014,-1222.771414,-1222.77047,-1222.812111,9
149324,Nc1nccc(Cl)c1N,-0.4689,85.49,-0.20567,-0.01278,0.19289,0.113565,30.669,-818.519518,-818.511642,-818.510698,-818.552033,9
149325,Nc1nccc(Cl)c1O,0.1101,81.33,-0.20354,-0.01223,0.19131,0.099566,29.0,-838.398059,-838.39047,-838.389526,-838.43043,9
149326,C#CCC1N=C([NH])SN1,-5.0893,86.8,-0.21068,-0.02029,0.19039,0.096431,30.21,-755.821732,-755.813616,-755.812672,-755.854868,9
149327,N#CCc1cnc(N)s1,-4.0617,84.29,-0.2202,-0.01713,0.20307,0.098953,30.992,-755.890573,-755.881981,-755.881037,-755.924857,9
149328,C=Cc1nc(N)sc1N,-0.6936,97.0,-0.18237,-0.01137,0.171,0.121634,34.704,-757.072304,-757.062987,-757.062043,-757.106371,9
149329,C#Cc1nc(N)sc1N,1.5785,92.09,-0.16708,-0.00568,0.1614,0.095262,32.511,-755.838463,-755.829604,-755.82866,-755.872008,9
149330,C=CCc1nsc(N)n1,2.3951,89.26,-0.23189,-0.01383,0.21806,0.12157,32.751,-757.078161,-757.069217,-757.068272,-757.112992,9
149331,C#CCc1nsc(N)n1,2.1724,84.52,-0.23641,-0.01801,0.2184,0.097562,32.107,-755.845498,-755.836782,-755.835837,-755.879857,9
149332,Nc1ncc(CC=O)s1,2.7389,85.88,-0.21226,-0.02955,0.18271,0.109065,31.95,-776.963175,-776.954188,-776.953243,-776.998538,9
149333,Nc1ncc(CCO)s1,-1.3309,87.32,-0.20608,-0.00202,0.20406,0.133489,34.289,-778.149125,-778.139645,-778.138701,-778.184655,9
149334,C=Cc1nc(N)sc1O,3.3628,92.15,-0.17869,-0.01415,0.16454,0.107745,30.925,-776.946482,-776.938099,-776.937155,-776.979796,9
149335,C#Cc1nc(N)sc1O,3.376,87.71,-0.18608,-0.0207,0.16538,0.083387,30.431,-775.710844,-775.702586,-775.701642,-775.743934,9
149336,C#CCC1=[SH]NC([NH])=N1,-3.4766,87.14,-0.21241,-0.04153,0.17088,0.096966,31.703,-755.816812,-755.808111,-755.807167,-755.851235,9
149337,Nc1ncc(Cl)cc1Cl,-2.1464,91.22,-0.2183,-0.03611,0.18219,0.085668,28.278,-1222.78072,-1222.773066,-1222.772122,-1222.81398,9
149338,Nc1ncc(Cl)cc1O,-2.6614,82.92,-0.19932,-0.01459,0.18473,0.099389,29.23,-838.39485,-838.387153,-838.386209,-838.427402,9
149339,N#CCc1csc(N)n1,5.1031,83.45,-0.21402,-0.00521,0.20881,0.097794,29.966,-755.896337,-755.888063,-755.887119,-755.930264,9
149340,Nc1nccc(O)c1Cl,1.2475,80.29,-0.21491,-0.0074,0.20751,0.099919,28.686,-838.402124,-838.394623,-838.393678,-838.434432,9
149341,Nc1nc(CC=O)cs1,-3.4147,84.78,-0.21317,-0.02176,0.19141,0.108982,32.069,-776.967127,-776.958231,-776.957287,-777.002144,9
149342,Nc1nc(CCO)cs1,-1.9919,86.67,-0.20766,0.00067,0.20833,0.133185,34.496,-778.152018,-778.142603,-778.141658,-778.187112,9
149343,[NH][C]1N=CC=CS1(=O)=O,-3.4808,75.61,-0.26774,-0.12354,0.1442,0.085818,28.559,-812.806854,-812.799154,-812.79821,-812.839588,9
149344,[NH][C]1NCCCS1(=O)=O,5.2033,77.61,-0.25497,-0.01815,0.23682,0.134052,32.107,-815.231693,-815.223303,-815.222359,-815.264801,9
149345,C=Cc1nc(N)c(N)s1,1.3605,100.1,-0.18528,-0.03877,0.14651,0.12166,34.253,-757.070891,-757.061583,-757.060639,-757.105179,9
149346,C=Cc1nc(N)c(O)s1,-1.0064,95.05,-0.18855,-0.0442,0.14435,0.109065,33.522,-776.944585,-776.935499,-776.934555,-776.978492,9
149347,Nc1ncc(O)cc1Cl,0.5957,82.12,-0.1964,-0.02484,0.17156,0.099172,29.372,-838.392209,-838.38445,-838.383506,-838.424813,9
149348,C=COc1cnc(N)s1,0.8926,90.15,-0.20108,-0.00537,0.19571,0.108992,32.384,-776.932093,-776.923205,-776.922261,-776.966724,9
149349,[NH]C1=N[CH]C(=O)S1(=O)=O,0.3717,69.03,-0.26711,-0.15111,0.116,0.060926,27.801,-848.738388,-848.730419,-848.729475,-848.772323,9
149350,[NH][C]1NCC(=O)S1(=O)=O,0.7195,69.68,-0.26234,-0.0914,0.17094,0.084178,28.563,-849.955586,-849.947595,-849.946651,-849.990228,9
149351,[NH][C]1NCCOS1(=O)=O,-5.207,69.83,-0.26564,-0.02373,0.24191,0.110586,30.255,-851.162196,-851.154218,-851.153274,-851.194915,9
149352,N[C]1[N]CC(O)S1(=O)=O,1.8299,70.6,-0.25484,-0.02445,0.23039,0.108801,32.899,-851.161412,-851.152638,-851.151694,-851.194904,9
149353,Nc1nc(C2CC2)cs1,-0.8752,91.48,-0.20145,0.00244,0.20389,0.134088,32.635,-741.008357,-740.999761,-740.998817,-741.043218,9
149354,Nc1ncc(C2CC2)s1,0.3209,92.03,-0.20173,-4e-05,0.20169,0.134523,32.377,-741.006857,-740.998321,-740.997377,-741.040727,9
149355,Nc1nc(C2CN2)cs1,2.5625,88.97,-0.20554,-0.00582,0.19972,0.123331,31.503,-757.05308,-757.044792,-757.043848,-757.086499,9
149356,Nc1ncc(C2CN2)s1,2.0429,88.17,-0.21012,-0.00797,0.20215,0.123285,31.409,-757.045304,-757.036859,-757.035915,-757.07948,9
149357,Nc1nc(C2CO2)cs1,-1.8809,84.09,-0.20837,-0.0064,0.20197,0.110148,30.855,-776.930753,-776.922494,-776.92155,-776.964293,9
149358,Nc1ncc(C2CO2)s1,-1.5389,85.23,-0.20751,-0.00888,0.19863,0.110389,30.674,-776.927144,-776.918831,-776.917887,-776.960886,9
149359,Nc1nc(N2CC2)cs1,-1.7153,88.74,-0.19648,0.0091,0.20558,0.121474,30.504,-757.044492,-757.036422,-757.035478,-757.077905,9
149360,Nc1ncc(N2CC2)s1,0.2621,89.78,-0.18911,0.00355,0.19266,0.122604,31.511,-757.037903,-757.02953,-757.028586,-757.07145,9
149361,Nc1nc([N+](=O)[O-])cs1,6.3843,77.35,-0.2338,-0.07703,0.15677,0.073654,27.384,-828.868588,-828.86101,-828.860066,-828.901663,9
149362,Nc1ncc([N+](=O)[O-])s1,-6.4535,80.72,-0.23832,-0.08225,0.15607,0.074108,26.995,-828.870022,-828.862502,-828.861558,-828.902822,9
149363,[NH][C]1NCCS(=O)(=O)O1,-1.1142,69.69,-0.25684,0.01585,0.27269,0.11028,30.288,-851.17976,-851.171808,-851.170864,-851.212646,9
149364,Nc1ncn2ccsc12,1.9247,85.86,-0.16204,-0.00704,0.155,0.100096,27.665,-755.877511,-755.87034,-755.869396,-755.909346,9
149365,Nc1ncn2sccc12,0.7175,88.85,-0.16248,-0.0182,0.14428,0.099628,27.79,-755.867983,-755.8608,-755.859855,-755.899816,9
149366,C#CCN1CN=C([NH])S1,4.3454,87.61,-0.21357,-0.0289,0.18467,0.097211,31.017,-755.804547,-755.79588,-755.794935,-755.839753,9
149367,C=Cc1sc(N)nc1N,2.1851,98.23,-0.16406,-0.00594,0.15812,0.119974,32.468,-757.082612,-757.073833,-757.072889,-757.116392,9
149368,C#Cc1sc(N)nc1N,1.7299,94.07,-0.18003,-0.01256,0.16747,0.097849,34.26,-755.855145,-755.846102,-755.845157,-755.888655,9
149369,[NH]C1=NC(C2CC2)NS1,4.4226,90.28,-0.21038,-0.02325,0.18713,0.122186,31.304,-757.046438,-757.03806,-757.037116,-757.080303,9
149370,[NH]C1=NCN(C2CC2)S1,-5.218,89.7,-0.20972,-0.02387,0.18585,0.122229,30.511,-757.031994,-757.023753,-757.022809,-757.065953,9
149371,Nc1nc(C2CC2)ns1,-2.2514,87.68,-0.22258,-0.013,0.20958,0.122858,31.4,-757.07114,-757.062826,-757.061881,-757.104931,9
149372,Nc1nc(O)ccc1Cl,0.2863,81.66,-0.20562,-0.01317,0.19245,0.099718,28.9,-838.404549,-838.397007,-838.396063,-838.43696,9
149373,C=Cc1sc(N)nc1O,0.7063,93.37,-0.18741,-0.02443,0.16298,0.109351,33.514,-776.958528,-776.949526,-776.948582,-776.992411,9
149374,C=COc1csc(N)n1,1.6981,89.18,-0.20155,-0.00491,0.19664,0.109122,32.443,-776.942353,-776.93361,-776.932666,-776.976466,9
149375,C#Cc1sc(N)nc1O,1.8222,89.43,-0.19017,-0.0161,0.17407,0.084758,31.386,-775.731327,-775.722882,-775.721938,-775.76453,9
149376,[NH][C]1NC(=O)CS1(=O)=O,-1.2659,69.44,-0.29083,-0.05271,0.23812,0.085459,27.487,-849.995973,-849.988772,-849.987828,-850.028019,9
149377,C=Cc1sc(=O)[nH]c1N,1.7982,91.75,-0.18151,-0.01193,0.16958,0.108193,30.555,-776.971378,-776.963124,-776.962179,-777.004672,9
149379,Nc1ncsc1C1CC1,1.7798,89.62,-0.19704,-0.01443,0.18261,0.134605,32.097,-741.003695,-740.995268,-740.994324,-741.037408,9
149380,Nc1ncsc1C1CN1,0.2688,85.99,-0.20647,-0.0232,0.18327,0.123435,31.149,-757.04219,-757.033909,-757.032965,-757.075776,9
149381,Nc1ncsc1C1CO1,-0.1698,83.61,-0.2059,-0.02466,0.18124,0.110403,30.446,-776.92457,-776.916303,-776.915359,-776.958296,9
149382,C=CCc1scnc1N,-0.6628,92.87,-0.20129,-0.01591,0.18538,0.133308,33.414,-741.011983,-741.002855,-741.00191,-741.04698,9
149383,C#CCc1scnc1N,0.2788,87.7,-0.20491,-0.01738,0.18753,0.109166,32.797,-739.779224,-739.770267,-739.769323,-739.814122,9
149384,N#CCc1scnc1N,-2.8827,82.53,-0.20646,-0.02446,0.182,0.09774,27.783,-755.884329,-755.876833,-755.875889,-755.916884,9
149385,Nc1ncsc1CC=O,-1.7779,83.83,-0.21124,-0.03234,0.1789,0.109068,31.68,-776.959522,-776.950548,-776.949603,-776.995583,9
149386,Nc1ncsc1CCO,-0.1603,85.69,-0.20099,-0.01775,0.18324,0.1335,34.045,-778.147128,-778.137757,-778.136812,-778.182463,9
149387,Nc1ncsc1N1CC1,1.8695,88.76,-0.19274,-0.01689,0.17585,0.122449,31.385,-757.035609,-757.027275,-757.026331,-757.069435,9
149388,C#Cc1nc(N)c(N)s1,1.8702,96.93,-0.19068,-0.03792,0.15276,0.097659,33.563,-755.8356,-755.826529,-755.825584,-755.869428,9
149389,Nc1ncsc1[N+](=O)[O-],-3.6281,78.02,-0.23617,-0.08465,0.15152,0.074786,28.285,-828.875814,-828.867926,-828.866982,-828.908923,9
149390,C#Cc1nc(N)c(O)s1,-1.7368,92.12,-0.17811,-0.03901,0.1391,0.083381,30.347,-775.706833,-775.698586,-775.697642,-775.73989,9
149391,C=COc1scnc1N,0.4298,87.39,-0.2039,-0.02172,0.18218,0.108984,32.221,-776.929097,-776.920194,-776.919249,-776.964148,9
149392,[NH]C1=NC=[SH]N1C1CC1,2.282,86.86,-0.21154,-0.03929,0.17225,0.122077,30.322,-757.023402,-757.015263,-757.014319,-757.057113,9
149393,C#CCN1[SH]=CN=C1[NH],-4.0704,86.36,-0.2122,-0.0395,0.1727,0.09677,28.87,-755.795286,-755.787391,-755.786446,-755.829018,9
149394,[NH][C]1NC(=S)N2CCC12,3.9672,91.66,-0.21864,-0.03721,0.18143,0.125565,28.476,-757.064194,-757.056728,-757.055784,-757.09686,9
149395,[NH][C]1NC(=S)NC12CC2,-4.7537,94.12,-0.21664,-0.03095,0.18569,0.123716,31.214,-757.076721,-757.068488,-757.067544,-757.11028,9
149396,C#CC1NC(=S)N[C]1[NH],-4.2183,91.54,-0.22232,-0.03619,0.18613,0.099275,31.103,-755.847339,-755.838801,-755.837857,-755.881903,9
149397,[NH][C]1NC(=S)NC2CC12,4.9858,92.97,-0.21372,-0.0306,0.18312,0.125923,29.552,-757.076433,-757.068817,-757.067872,-757.109214,9
149398,[NH]C1=C[CH]CNC(=S)N1,-4.7311,95.85,-0.2102,-0.06111,0.14909,0.12585,30.081,-757.076674,-757.068626,-757.067682,-757.110292,9
149399,[NH][C]1[N][C](C2CC2)SN1,3.153,90.32,-0.20999,-0.0366,0.17339,0.122471,30.94,-757.043661,-757.035392,-757.034448,-757.077517,9
149400,[NH]C1=N[CH]S(=O)(=O)C1=O,0.8956,68.25,-0.27025,-0.1354,0.13485,0.061149,27.63,-848.738963,-848.731159,-848.730215,-848.772118,9
149401,[NH][C]1NCS(=O)(=O)C1=O,-1.4078,69.92,-0.26573,-0.1113,0.15443,0.08518,30.028,-849.958612,-849.950264,-849.94932,-849.992227,9
149402,N[C]1[N]CS(=O)(=O)C1O,-3.7188,70.27,-0.25663,-0.01247,0.24416,0.108984,32.416,-851.169212,-851.1607,-851.159756,-851.202446,9
149403,[NH][C]1NCS(=O)(=O)CO1,-0.9451,70.7,-0.25359,0.01476,0.26835,0.10917,30.97,-851.151075,-851.14273,-851.141786,-851.184585,9
149404,[NH]C1=[SH]C2=C(C=CC2)N1,-2.9304,91.37,-0.17956,-0.02324,0.15632,0.111688,29.582,-739.817821,-739.810242,-739.809298,-739.850098,9
149405,[NH]C1=[SH]C2=C(CC=C2)N1,2.6331,91.72,-0.17828,-0.01762,0.16066,0.111648,29.643,-739.817095,-739.809511,-739.808567,-739.849353,9
149406,[NH]C1=[SH]C2=C(CCC2)N1,-3.1029,92.55,-0.18394,0.0145,0.19844,0.135996,30.892,-741.02519,-741.017133,-741.016189,-741.058153,9
149407,[NH]C1=[SH]C2=C(CCN2)N1,-3.2866,89.15,-0.1707,0.00787,0.17857,0.124633,30.34,-757.056623,-757.04875,-757.047806,-757.089255,9
149408,[NH]C1=[SH]c2[nH]ccc2N1,3.2311,86.99,-0.17534,0.00136,0.1767,0.100808,29.531,-755.881936,-755.874247,-755.873303,-755.914384,9
149409,[NH]C1=[SH]c2occc2N1,2.0678,82.77,-0.18846,-0.00384,0.18462,0.088304,27.922,-775.745416,-775.738058,-775.737113,-775.777719,9
149410,[NH]C1=[SH]C2=C(CCO2)N1,2.9931,84.63,-0.17364,0.00437,0.17801,0.110917,28.087,-776.929876,-776.922304,-776.921359,-776.963025,9
149411,[NH]C1NC2=[SH]C=CC2N1,-1.6216,87.03,-0.17317,-0.00218,0.17099,0.099989,27.735,-755.883027,-755.875852,-755.874907,-755.914982,9
149412,[NH]C1NC2=C(O1)[SH]=CC2,-2.2923,81.83,-0.19284,-0.01317,0.17967,0.088041,27.845,-775.754218,-775.74682,-775.745876,-775.78686,9
149413,[NH]C1=[SH]C2=C(CNC2)N1,-2.034,88.28,-0.18902,0.01014,0.19916,0.124792,30.224,-757.056982,-757.049004,-757.04806,-757.089908,9
149414,[NH]C1=[SH]C2=C(COC2)N1,0.9847,84.78,-0.19477,0.00337,0.19814,0.111512,29.468,-776.933964,-776.925931,-776.924987,-776.967312,9
149415,[NH]C1=[SH]C2=C(NCC2)N1,3.8063,88.39,-0.1552,0.01966,0.17486,0.123119,27.684,-757.055908,-757.048587,-757.047643,-757.088394,9
149416,[NH]C1=[SH]c2cc[nH]c2N1,-3.0902,86.66,-0.17451,0.01214,0.18665,0.100498,29.687,-755.88198,-755.874072,-755.873128,-755.915353,9
149417,[NH]C1=[SH]c2ccoc2N1,2.0608,82.53,-0.18785,0.00225,0.1901,0.088311,27.949,-775.749036,-775.741683,-775.740738,-775.781294,9
149418,[NH]C1=[SH]C2=C(N1)OCC2,-3.117,84.16,-0.17663,0.01036,0.18699,0.11169,27.613,-776.938204,-776.930938,-776.929993,-776.970541,9
149419,[NH]C1NC2=[SH]CC=C2O1,-2.3547,82.48,-0.19207,-0.01207,0.18,0.087894,25.869,-775.755994,-775.749381,-775.748437,-775.78745,9
149420,Nc1[nH]cc2ccsc12,-1.5042,89.59,-0.17901,0.00548,0.18449,0.112978,29.883,-739.829182,-739.821536,-739.820592,-739.86147,9
149421,[NH]C1NC=C2C=CSN21,2.4963,88.39,-0.16142,-0.02393,0.13749,0.099999,28.944,-755.856725,-755.849251,-755.848306,-755.888971,9
149422,Nc1[nH]cc2ncsc12,4.2808,86.65,-0.16176,-0.00521,0.15655,0.099568,26.874,-755.879265,-755.872362,-755.871418,-755.910799,9
149423,Nc1[nH]cc2sccc12,-4.5096,91.14,-0.14961,0.0217,0.17131,0.110871,28.187,-739.8237,-739.816576,-739.815631,-739.85535,9
149424,[NH]C1NC=C2[SH]=CCN21,-1.8776,87.18,-0.16278,-0.0017,0.16108,0.100188,29.084,-755.867589,-755.860099,-755.859155,-755.89977,9
149425,Nc1[nH]cc2scnc12,-3.9931,87.8,-0.16072,0.0031,0.16382,0.099808,28.87,-755.881952,-755.874413,-755.873468,-755.914039,9
149426,C#Cc1cc(Cl)c(N)[nH]1,-0.0801,92.54,-0.17319,0.00655,0.17974,0.097333,32.167,-801.193272,-801.184467,-801.183523,-801.22702,9
149427,N#Cc1cc(Cl)c(N)[nH]1,3.5632,84.91,-0.21125,-0.0244,0.18685,0.088771,30.18,-817.301141,-817.29281,-817.291866,-817.33461,9
149428,C=Cc1c[nH]c(N)c1Cl,2.8013,89.93,-0.16943,0.00034,0.16977,0.120924,31.093,-802.418201,-802.409741,-802.408797,-802.451749,9
149429,C#Cc1c[nH]c(N)c1Cl,-3.9748,86.08,-0.17656,0.01482,0.19138,0.097224,32.329,-801.188713,-801.179799,-801.178855,-801.222649,9
149430,C=Cc1cc(Cl)c(N)[nH]1,-0.8594,96.51,-0.182,-0.01454,0.16746,0.122771,33.168,-802.428046,-802.419029,-802.418085,-802.46225,9
149431,C#CCC1=CNC([NH])=[SH]1,2.3314,90.53,-0.19471,0.00237,0.19708,0.109048,32.983,-739.772982,-739.76406,-739.763116,-739.807376,9
149432,C#CCC1=C[SH]=C([NH])N1,-2.6756,89.77,-0.19425,0.01096,0.20521,0.108785,33.085,-739.774061,-739.765157,-739.764213,-739.808432,9
149433,N#CCC1=CNC([NH])=[SH]1,0.6616,85.43,-0.20785,-0.01191,0.19594,0.098792,30.843,-755.879785,-755.871245,-755.870301,-755.914028,9
149434,[NH]C1=[SH]C(CC=O)=CN1,0.1031,87.43,-0.20222,-0.03371,0.16851,0.109011,31.72,-776.950537,-776.941574,-776.94063,-776.986663,9
149435,C=Cc1c(Cl)c[nH]c1N,-2.7415,89.73,-0.18388,0.00364,0.18752,0.122981,33.143,-802.421933,-802.413072,-802.412128,-802.455684,9
149436,C#Cc1c(Cl)c[nH]c1N,3.4754,86.24,-0.19272,0.01639,0.20911,0.098842,32.569,-801.194492,-801.185731,-801.184787,-801.228122,9
149437,N#Cc1c(Cl)c[nH]c1N,4.4604,79.89,-0.20027,0.01075,0.21102,0.087539,29.613,-817.300151,-817.291936,-817.290992,-817.333498,9
149438,Nc1[nH]cc(Cl)c1C=O,1.7284,80.29,-0.19412,-0.02054,0.17358,0.098895,29.421,-838.383421,-838.375494,-838.37455,-838.416268,9
149439,Nc1[nH]cc(Cl)c1CO,1.9946,80.13,-0.18365,0.03876,0.22241,0.123269,33.511,-839.553095,-839.544025,-839.543081,-839.587257,9
149440,[NH]C1=C(Cl)C(N)NC=C1,4.1227,86.37,-0.19335,-0.00729,0.18606,0.113098,31.114,-818.485402,-818.477305,-818.476361,-818.518202,9
149441,N#Cc1c[nH]c(N)c1Cl,6.1735,79.92,-0.22028,-0.01384,0.20644,0.088856,30.009,-817.299371,-817.291012,-817.290068,-817.332972,9
149442,N#CCC1=C[SH]=C([NH])N1,-0.3697,84.8,-0.20718,-0.00087,0.20631,0.09845,31.028,-755.879768,-755.871215,-755.870271,-755.914003,9
149443,Nc1[nH]ccc(=O)c1Cl,3.6852,80.06,-0.20651,-0.00971,0.1968,0.099509,29.505,-838.385865,-838.377962,-838.377018,-838.418609,9
149444,Nc1[nH]cc(C=O)c1Cl,-5.5923,79.89,-0.18829,-0.0313,0.15699,0.098045,30.455,-838.369296,-838.360661,-838.359717,-838.403237,9
149445,Nc1[nH]cc(CO)c1Cl,1.9595,79.63,-0.19599,0.03602,0.23201,0.12281,33.623,-839.551658,-839.542256,-839.541311,-839.586672,9
149446,[NH]C1=[SH]C=C(CC=O)N1,0.4771,86.42,-0.20179,-0.03795,0.16384,0.108751,31.861,-776.951234,-776.942289,-776.941345,-776.987104,9
149447,Nc1[nH]c(C=O)cc1Cl,-2.5863,87.03,-0.19518,-0.03511,0.16007,0.098738,29.676,-838.383063,-838.374888,-838.373944,-838.416427,9
149448,Nc1[nH]c(CO)cc1Cl,-0.5649,82.14,-0.1906,0.02668,0.21728,0.123004,33.397,-839.555368,-839.546123,-839.545179,-839.590215,9
149449,[NH]C1=[SH]C=C(C2CC2)N1,3.2436,92.27,-0.18952,0.01441,0.20393,0.134122,32.395,-740.997412,-740.988915,-740.987971,-741.031393,9
149450,[NH]C1=[SH]C(C2CC2)=CN1,-2.6768,93.12,-0.18989,0.01293,0.20282,0.13428,32.337,-740.995597,-740.987072,-740.986128,-741.029566,9
149451,[NH]C1=[SH]C=C(C2CN2)N1,1.595,88.61,-0.19742,0.00588,0.2033,0.12286,31.431,-757.034864,-757.026479,-757.025534,-757.068961,9
149452,[NH]C1=[SH]C(C2CN2)=CN1,-0.9499,89.27,-0.19818,0.00439,0.20257,0.123042,31.354,-757.033573,-757.025142,-757.024198,-757.067798,9
149453,[NH]C1=[SH]C=C(C2CO2)N1,2.1638,85.34,-0.19548,0.00253,0.19801,0.109919,30.718,-776.916394,-776.908121,-776.907177,-776.95016,9
149454,[NH]C1=[SH]C(C2CO2)=CN1,1.5842,86.0,-0.19616,0.00229,0.19845,0.110203,30.579,-776.916331,-776.908057,-776.907113,-776.950125,9
149455,[NH]C1=[SH]C=C(N2CC2)N1,-2.7806,89.79,-0.19091,0.01188,0.20279,0.121908,31.719,-757.026505,-757.018124,-757.01718,-757.06023,9
149456,[NH]C1=[SH]C(N2CC2)=CN1,-3.8501,94.76,-0.16263,0.00653,0.16916,0.120578,30.654,-757.008459,-756.999964,-756.99902,-757.045031,9
149457,C=CC1=C(N)NC([NH])=[SH]1,0.394,98.17,-0.16946,-0.00419,0.16527,0.119609,32.073,-757.059913,-757.051262,-757.050318,-757.093638,9
149458,C#CC1=C(N)NC([NH])=[SH]1,1.5643,93.37,-0.1747,0.0036,0.1783,0.096019,33.295,-755.831042,-755.821982,-755.821038,-755.86496,9
149459,Nc1[nH]c(=O)ccc1Cl,3.1886,82.5,-0.1972,-0.02706,0.17014,0.099658,28.987,-838.402905,-838.395231,-838.394287,-838.435519,9
149460,C=Cc1sc(=O)[nH]c1N,1.7982,91.75,-0.18151,-0.01193,0.16958,0.108193,30.555,-776.971378,-776.963124,-776.962179,-777.004672,9
149462,Nc1[nH]nc2ccsc12,-2.9207,85.24,-0.17915,-0.00207,0.17708,0.10023,28.27,-755.868171,-755.860706,-755.859762,-755.900423,9
149463,Nc1[nH]nc2sccc12,4.4641,85.98,-0.1774,0.00997,0.18737,0.100082,28.385,-755.868543,-755.861127,-755.860182,-755.900577,9
149464,C=Cc1n[nH]c(N)c1Cl,2.7701,85.87,-0.21266,-0.01718,0.19548,0.111497,31.847,-818.465624,-818.456792,-818.455848,-818.499823,9
149465,C#Cc1n[nH]c(N)c1Cl,-3.4226,81.94,-0.2201,-0.01018,0.20992,0.087511,31.07,-817.231689,-817.223169,-817.222225,-817.265235,9
149466,C#CCC1=NNC([NH])=[SH]1,-1.2348,87.25,-0.21838,-0.01294,0.20544,0.096908,32.138,-755.808897,-755.800017,-755.799073,-755.843704,9
149467,[NH]C1=[SH]C(C2CC2)=NN1,2.2654,90.05,-0.20927,-0.00972,0.19955,0.122244,31.451,-757.035723,-757.027224,-757.02628,-757.070469,9
149468,C=Cc1c(N)[nH]sc1=O,-1.8633,90.72,-0.20786,-0.02498,0.18288,0.109737,33.199,-776.95471,-776.945875,-776.94493,-776.988221,9
149469,C#Cc1c(N)[nH]sc1=O,0.8497,87.11,-0.20464,-0.02349,0.18115,0.083724,30.228,-775.725804,-775.717569,-775.716625,-775.758937,9
149470,Nc1nn2c(c1Cl)CC2,-1.4997,81.96,-0.18814,0.03425,0.22239,0.111519,26.445,-818.429146,-818.422133,-818.421189,-818.461173,9
149471,[NH]C1=C2C=[SH]C=C2NN1,0.8247,87.86,-0.17451,-0.02863,0.14588,0.099342,26.148,-755.834538,-755.827925,-755.82698,-755.865861,9
149472,C=Cn1cc(Cl)c(N)n1,0.1355,89.83,-0.19651,-0.01839,0.17812,0.110212,30.472,-818.463921,-818.455585,-818.45464,-818.497672,9
149473,C=CCc1nnc(N)s1,0.5343,90.26,-0.22968,-0.01823,0.21145,0.12106,32.852,-757.048701,-757.039658,-757.038713,-757.083831,9
149474,C#CCc1nnc(N)s1,-2.7931,86.08,-0.22465,-0.01308,0.21157,0.095868,31.219,-755.813789,-755.805116,-755.804172,-755.84864,9
149475,Nc1nnc(C2CC2)s1,-0.8524,89.45,-0.22026,-0.0138,0.20646,0.122304,31.515,-757.042289,-757.033839,-757.032895,-757.076791,9
149476,Nc1n[nH]c2ccsc12,-0.6969,84.52,-0.1848,-0.01067,0.17413,0.100311,28.279,-755.874862,-755.867448,-755.866504,-755.9069,9
149477,Nc1n[nH]c2sccc12,0.1422,84.44,-0.1849,0.00869,0.19359,0.100112,28.428,-755.872172,-755.86472,-755.863775,-755.904246,9
149478,C=Cc1[nH]nc(N)c1Cl,0.5129,87.89,-0.19832,-0.03325,0.16507,0.110327,31.188,-818.469093,-818.46038,-818.459436,-818.503542,9
149479,C#Cc1[nH]nc(N)c1Cl,0.1712,83.63,-0.20358,-0.02317,0.18041,0.086481,30.336,-817.236022,-817.227703,-817.226759,-817.269353,9
149480,Nc1nnsc1C1CC1,3.6751,86.98,-0.21652,-0.04449,0.17203,0.12196,31.468,-757.027844,-757.019364,-757.01842,-757.062345,9
149481,C=CCc1snnc1N,2.4513,89.0,-0.22235,-0.04539,0.17696,0.120887,32.662,-757.036231,-757.027195,-757.02625,-757.071197,9
149482,C#CCc1snnc1N,3.8103,83.7,-0.22126,-0.04888,0.17238,0.097134,31.869,-755.804925,-755.796275,-755.795331,-755.83888,9
149483,Nc1noc2ccsc12,1.2323,80.15,-0.2179,-0.02905,0.18885,0.087846,26.49,-775.728429,-775.72161,-775.720666,-775.759935,9
149484,[NH]C1=C2C=[SH]C=C2ON1,-1.7586,82.69,-0.20866,-0.04231,0.16635,0.087463,26.054,-775.697855,-775.691239,-775.690294,-775.729213,9
149485,Nc1noc2sccc12,-0.2583,79.94,-0.21835,-0.00672,0.21163,0.087632,26.646,-775.724904,-775.718056,-775.717112,-775.756419,9
149486,C=Cc1onc(N)c1Cl,-1.1648,84.34,-0.22653,-0.0477,0.17883,0.097742,29.571,-838.322713,-838.314534,-838.313589,-838.356184,9
149487,C#Cc1onc(N)c1Cl,-0.4611,80.16,-0.2426,-0.04898,0.19362,0.074592,29.886,-837.085523,-837.077366,-837.076422,-837.118742,9
149488,[NH][C]1NOCCS1(=O)=O,3.3241,71.54,-0.26452,-0.04322,0.2213,0.108901,30.944,-851.096842,-851.088647,-851.087703,-851.1298,9
149489,Nc1nsc2c1CC=C2,1.9647,89.32,-0.20028,-0.03195,0.16833,0.111401,28.116,-739.826056,-739.818923,-739.817979,-739.857766,9
149490,Nc1nsc2c1C=CC2,-1.7942,88.56,-0.19568,-0.02289,0.17279,0.111371,28.191,-739.824574,-739.817417,-739.816472,-739.856303,9
149491,Nc1nsc2c1CCC2,2.248,89.46,-0.20894,-0.00609,0.20285,0.136449,30.666,-741.031759,-741.023892,-741.022948,-741.064304,9
149492,Nc1nsc2c1NCC2,-2.6576,86.35,-0.16849,0.00636,0.17485,0.122573,26.48,-757.0601810000001,-757.053314,-757.05237,-757.091897,9
149493,Nc1nsc2cc[nH]c12,-2.1876,84.73,-0.1888,0.00066,0.18946,0.100665,28.026,-755.889674,-755.882496,-755.881552,-755.921349,9
149494,Nc1nsc2ccoc12,-1.8474,80.48,-0.20329,-0.01817,0.18512,0.088404,26.233,-775.757671,-775.750923,-775.749979,-775.789083,9
149495,Nc1nsc2c1OCC2,-2.524,82.24,-0.19301,-0.00282,0.19019,0.111196,26.336,-776.943837,-776.937031,-776.936087,-776.975471,9
149496,Nc1nsc2c1CNC2,-1.1952,85.26,-0.21384,-0.01043,0.20341,0.125203,30.024,-757.064301,-757.056448,-757.055504,-757.096999,9
149497,Nc1nsc2c1COC2,0.106,81.98,-0.21002,-0.01173,0.19829,0.111088,28.091,-776.941583,-776.933976,-776.933031,-776.974446,9
149498,Nc1nsc2c1CCN2,3.4687,86.61,-0.181,0.02619,0.20719,0.122871,28.284,-757.067966,-757.060387,-757.059443,-757.100774,9
149499,Nc1nsc2[nH]ccc12,2.7893,84.04,-0.18687,0.01924,0.20611,0.100837,27.842,-755.890257,-755.883181,-755.882237,-755.921845,9
149500,Nc1nsc2occc12,0.9672,79.78,-0.20168,0.00519,0.20687,0.088289,26.289,-775.754365,-775.747611,-775.746667,-775.785784,9
149501,Nc1nsc2c1CCO2,1.9314,81.93,-0.20049,0.012,0.21249,0.111255,26.235,-776.944924,-776.93816,-776.937215,-776.976521,9
149502,Nc1nscc1C1CC1,-3.1489,89.62,-0.20973,-0.01053,0.1992,0.134574,32.05,-741.004287,-740.995933,-740.994989,-741.038058,9
149503,Nc1nscc1C1CN1,-1.6387,86.03,-0.21595,-0.01983,0.19612,0.123508,31.049,-757.04375,-757.035563,-757.034618,-757.077351,9
149504,Nc1nscc1C1CO1,-1.8545,83.2,-0.21358,-0.02036,0.19322,0.111181,29.88,-776.92883,-776.921082,-776.920137,-776.961453,9
149505,C=CCc1csnc1N,2.0923,92.22,-0.21416,-0.01462,0.19954,0.133377,33.318,-741.01168,-741.002754,-741.00181,-741.046211,9
149506,C#CCc1csnc1N,-1.9687,87.36,-0.21738,-0.01433,0.20305,0.10929,32.675,-739.781475,-739.772746,-739.771802,-739.815572,9
149507,N#CCc1csnc1N,-1.0,82.29,-0.23092,-0.02852,0.2024,0.099004,30.555,-755.888482,-755.880117,-755.879173,-755.922457,9
149508,Nc1nscc1C=CO,2.7383,89.78,-0.20284,-0.02366,0.17918,0.110422,32.055,-776.950759,-776.942186,-776.941242,-776.984633,9
149509,Nc1nscc1CC=O,0.1496,83.4,-0.22361,-0.0329,0.19071,0.109227,31.526,-776.959427,-776.950682,-776.949738,-776.994364,9
149510,Nc1nscc1CCO,-1.7769,85.39,-0.21486,-0.01333,0.20153,0.133535,33.932,-778.146639,-778.13741,-778.136466,-778.181543,9
149511,Nc1nscc1N1CC1,3.2155,87.31,-0.20191,-0.00765,0.19426,0.122901,31.109,-757.038958,-757.030827,-757.029883,-757.072196,9
149512,Nc1nscc1[N+](=O)[O-],-1.7021,77.39,-0.23605,-0.09314,0.14291,0.074204,26.545,-828.871085,-828.863911,-828.862967,-828.903418,9
149513,C=COc1csnc1N,-2.4253,88.07,-0.20767,-0.01634,0.19133,0.109201,32.206,-776.934687,-776.925994,-776.925049,-776.968915,9
149514,C=Cc1snc(N)c1Cl,-0.6849,98.44,-0.21265,-0.05556,0.15709,0.094753,31.28,-1161.336491,-1161.327795,-1161.326851,-1161.371058,9
149515,C#Cc1snc(N)c1Cl,0.652,95.46,-0.21853,-0.05439,0.16414,0.070844,30.472,-1160.103613,-1160.095251,-1160.094307,-1160.137389,9
149516,C=Cc1snc(N)c1N,0.495,95.59,-0.20133,-0.03857,0.16276,0.122178,33.988,-757.072264,-757.063159,-757.062215,-757.106381,9
149517,C#Cc1snc(N)c1N,-0.1645,92.13,-0.20529,-0.03634,0.16895,0.098407,33.207,-755.843889,-755.835137,-755.834193,-755.877213,9
149518,C=Cc1snc(N)c1O,-0.5182,90.95,-0.20519,-0.04377,0.16142,0.109139,33.532,-776.948392,-776.939266,-776.938322,-776.982761,9
149519,C#Cc1snc(N)c1O,0.3807,87.48,-0.20343,-0.03743,0.166,0.084686,31.394,-775.720034,-775.711632,-775.710688,-775.753158,9
149520,C=CCc1nc(N)ns1,1.0289,88.29,-0.22127,-0.02849,0.19278,0.121888,32.363,-757.078812,-757.069939,-757.068995,-757.114025,9
149521,C#CCc1nc(N)ns1,-0.2297,83.73,-0.22245,-0.02837,0.19408,0.09768,31.767,-755.847308,-755.838663,-755.837719,-755.88163,9
149522,Nc1nsc(C2CC2)n1,-1.5991,87.68,-0.21633,-0.02326,0.19307,0.123246,31.019,-757.073879,-757.065698,-757.064753,-757.10738,9
149523,C=Cc1c(N)nsc1N,-2.478,92.76,-0.20698,-0.01802,0.18896,0.122631,33.877,-757.073627,-757.064826,-757.063882,-757.106907,9
149524,C#Cc1c(N)nsc1N,-2.0555,89.66,-0.19751,-0.00196,0.19555,0.096132,31.612,-755.848131,-755.83969,-755.838745,-755.881255,9
149525,C=Cc1c(N)nsc1O,3.0373,88.03,-0.21602,-0.0289,0.18712,0.110055,32.539,-776.948591,-776.940034,-776.93909,-776.981785,9
149526,C#Cc1c(N)nsc1O,3.4777,85.28,-0.20923,-0.01776,0.19147,0.084734,31.212,-775.722416,-775.714082,-775.713137,-775.755489,9
149527,Nc1nsnc1C1CC1,2.0396,86.73,-0.2178,-0.03485,0.18295,0.122962,30.949,-757.060484,-757.052293,-757.051349,-757.094287,9
149528,C=CCc1nsnc1N,1.7448,88.19,-0.22379,-0.03693,0.18686,0.121696,32.285,-757.066598,-757.057842,-757.056898,-757.101022,9
149529,C#CCc1nsnc1N,0.6221,83.55,-0.21799,-0.03325,0.18474,0.096415,30.692,-755.832644,-755.824226,-755.823281,-755.866784,9
149530,[NH][C]1NS(=O)(=O)C2CC12,-3.019,73.27,-0.2641,-0.0068,0.2573,0.110161,29.988,-814.020889,-814.013176,-814.012232,-814.053436,9
149531,[NH][C]1NS(=O)(=O)C2OC12,-2.6803,66.58,-0.27561,-0.03147,0.24414,0.085427,28.776,-849.932023,-849.92434,-849.923395,-849.964787,9
149532,[NH][C]1NS(=O)(=O)CC1=O,0.8877,67.42,-0.28305,-0.10004,0.18301,0.085029,29.685,-849.979563,-849.971526,-849.970581,-850.012996,9
149533,[NH]C1=C[CH]CS(=O)(=O)N1,-2.3111,76.48,-0.26434,-0.06171,0.20263,0.110138,30.404,-814.038328,-814.030439,-814.029495,-814.071004,9
149534,[NH][C]1NS(=O)(=O)CCO1,1.2139,69.9,-0.26507,0.01479,0.27986,0.109804,30.482,-851.169442,-851.161386,-851.160442,-851.202575,9
149535,Nc1occ2ccsc12,-0.5422,86.71,-0.1722,-0.01083,0.16137,0.100181,28.992,-759.695655,-759.688156,-759.687212,-759.727878,9
149536,[NH]C1OC=C2C=CSN21,-5.0134,83.23,-0.18135,-0.03954,0.14181,0.087636,27.242,-775.723152,-775.716058,-775.715114,-775.755244,9
149537,Nc1occ2ncsc12,1.9398,82.77,-0.17494,-0.02376,0.15118,0.087544,27.09,-775.748955,-775.741817,-775.740872,-775.78084,9
149538,Nc1occ2sccc12,1.7023,87.68,-0.17109,-0.00288,0.16821,0.100096,29.099,-759.696488,-759.689026,-759.688082,-759.728562,9
149539,[NH]C1OC=C2[SH]=CCN21,-3.8056,82.93,-0.18287,-0.01406,0.16881,0.08796,27.285,-775.734988,-775.727996,-775.727051,-775.76676,9
149540,Nc1occ2scnc12,-1.9779,84.36,-0.17461,-0.0132,0.16141,0.087594,27.081,-775.752155,-775.745147,-775.744203,-775.783772,9
149541,C#Cc1cc(Cl)c(N)o1,0.6692,89.18,-0.18518,-0.01118,0.174,0.085102,30.303,-821.063854,-821.055559,-821.054615,-821.097213,9
149542,C=Cc1coc(N)c1Cl,-1.6507,85.04,-0.18275,-0.01704,0.16571,0.108839,29.254,-822.289634,-822.281733,-822.280789,-822.3226,9
149543,C#Cc1coc(N)c1Cl,1.4784,81.82,-0.20068,-0.01003,0.19065,0.086293,31.192,-821.060623,-821.052131,-821.051187,-821.094136,9
149544,C=Cc1cc(Cl)c(N)o1,0.214,93.49,-0.17715,-0.01641,0.16074,0.109267,30.878,-822.298915,-822.290462,-822.289518,-822.332558,9
149545,C=Cc1c(Cl)coc1N,-2.1555,85.36,-0.19319,-0.00687,0.18632,0.110594,31.636,-822.293136,-822.284644,-822.2837,-822.326641,9
149546,C#Cc1c(Cl)coc1N,3.4231,82.02,-0.19016,0.01537,0.20553,0.085169,30.385,-821.063332,-821.05507,-821.054126,-821.096633,9
149547,Nc1onc2sccc12,-0.1888,82.91,-0.19266,-0.01062,0.18204,0.087359,26.847,-775.725405,-775.718504,-775.717559,-775.756943,9
149548,[NH]C1=C2[SH]=CC=C2NO1,4.0009,82.83,-0.19423,-0.03901,0.15522,0.087632,25.968,-775.69783,-775.691139,-775.690195,-775.729345,9
149549,[NH][C]1OS(=O)(=O)C2CN12,-2.0845,65.87,-0.29787,-0.01746,0.28041,0.085688,27.789,-849.934122,-849.926779,-849.925835,-849.966569,9
149550,Nc1scc2c1CC=C2,-0.5142,95.48,-0.18532,-0.01044,0.17488,0.12354,30.671,-723.767187,-723.759385,-723.758441,-723.799522,9
149551,Nc1scc2c1C=CC2,-0.4968,96.14,-0.18042,-0.00362,0.1768,0.123441,30.753,-723.766446,-723.758604,-723.75766,-723.79886,9
149552,Nc1scc2c1CCC2,-0.2004,94.46,-0.17274,0.01749,0.19023,0.145817,29.615,-724.967356,-724.959762,-724.958817,-724.999735,9
149553,[NH]C1=[SH]C=C2C=CCN21,-4.7176,92.85,-0.18707,-0.03523,0.15184,0.111942,28.504,-739.817606,-739.81034,-739.809396,-739.849627,9
149554,[NH]C1=[SH]C=C2CC=CN21,4.4418,91.03,-0.18685,-0.01181,0.17504,0.111539,28.824,-739.812689,-739.805378,-739.804434,-739.84474,9
149555,[NH]C1=[SH]C=C2CCCN21,-5.2024,90.63,-0.18468,0.01477,0.19945,0.135837,30.165,-741.021018,-741.013247,-741.012302,-741.053674,9
149556,Nc1scc2c1NCC2,0.9039,92.17,-0.18364,0.00488,0.18852,0.136293,31.487,-741.011384,-741.003297,-741.002353,-741.044043,9
149557,[NH]C1=[SH]C=C2C=CNN21,5.3365,88.33,-0.16345,-0.01367,0.14978,0.098846,27.802,-755.8269,-755.819739,-755.818795,-755.858844,9
149558,[NH]C1=[SH]C=C2CC=NN21,-4.6675,88.29,-0.19462,-0.0379,0.15672,0.099676,27.755,-755.846941,-755.839767,-755.838823,-755.87896,9
149559,[NH]C1=[SH]C=C2CCNN21,-5.3542,87.64,-0.18688,0.00918,0.19606,0.124335,29.52,-757.031209,-757.023593,-757.022648,-757.063747,9
149560,Nc1scc2ccoc12,-0.9693,86.86,-0.18409,-0.01747,0.16662,0.100124,28.93,-759.691946,-759.684499,-759.683554,-759.723999,9
149561,Nc1scc2c1C(=O)C2,3.0625,89.01,-0.20465,-0.03657,0.16808,0.097898,28.934,-759.680641,-759.673025,-759.672081,-759.713079,9
149562,Nc1scc2c1C(O)C2,0.334,89.03,-0.19473,-0.00201,0.19272,0.121977,32.671,-760.850597,-760.842082,-760.841138,-760.883846,9
149563,Nc1scc2c1OCC2,1.9247,87.68,-0.18469,0.00448,0.18917,0.123447,30.693,-760.885889,-760.877794,-760.87685,-760.918809,9
149564,[NH]C1=[SH]C=C2C=CON21,-4.7603,84.35,-0.18369,-0.03198,0.15171,0.08694,25.709,-775.685717,-775.679278,-775.678334,-775.71684,9
149565,[NH]C1=[SH]C=C2CC(=O)N21,-1.0954,82.91,-0.21723,-0.03888,0.17835,0.087036,27.879,-775.743022,-775.735612,-775.734668,-775.775517,9
149566,[NH][C]1SC=C2CCON12,-4.7796,84.74,-0.1928,-0.00245,0.19035,0.110712,29.189,-776.882956,-776.875319,-776.874375,-776.915563,9
149567,Nc1scc2ccsc12,0.5629,102.33,-0.17032,-0.0179,0.15242,0.095474,28.213,-1082.681202,-1082.673958,-1082.673014,-1082.713468,9
149568,Nc1scc2c1CNC2,0.4796,91.12,-0.18913,0.00707,0.1962,0.135793,31.632,-741.004463,-740.99623,-740.995286,-741.037395,9
149569,[NH]C1=[SH]C=C2CN=CN21,1.9668,86.12,-0.20381,-0.02854,0.17527,0.100389,27.481,-755.869338,-755.862214,-755.86127,-755.90133,9
149570,Nc1scc2c1CC2=O,-4.1356,88.62,-0.1983,-0.04935,0.14895,0.097431,29.265,-759.672901,-759.665009,-759.664065,-759.705789,9
149571,Nc1scc2c1CC2O,1.3939,89.05,-0.19512,-0.00462,0.1905,0.121917,32.663,-760.849287,-760.840706,-760.839762,-760.882681,9
149572,Nc1scc2c1COC2,-1.1745,87.19,-0.19546,0.00086,0.19632,0.123044,30.742,-760.882633,-760.874426,-760.873482,-760.915803,9
149573,[NH]C1=[SH]C=C2C(=O)CN21,-1.3452,86.09,-0.21154,-0.07823,0.13331,0.08646,26.145,-775.722078,-775.715305,-775.714361,-775.753768,9
149574,Nc1scc2c1NC2=O,-2.9458,83.72,-0.20438,-0.04667,0.15771,0.087138,29.759,-775.720508,-775.712458,-775.711514,-775.753691,9
149575,Nc1scc2c1CCN2,1.187,91.84,-0.17444,0.0202,0.19464,0.135969,31.983,-741.012758,-741.004461,-741.003517,-741.045781,9
149576,[NH]C1=[SH]C=C2NCCN21,-6.3539,87.39,-0.16879,0.02673,0.19552,0.123009,26.915,-757.059532,-757.052539,-757.051595,-757.091543,9
149577,Nc1scc2ncoc12,1.5088,82.13,-0.18254,-0.02019,0.16235,0.087244,25.111,-775.749398,-775.742886,-775.741942,-775.780671,9
149578,Nc1scc2c1C(=O)N2,2.1048,83.91,-0.20115,-0.01557,0.18558,0.085741,27.415,-775.729779,-775.722488,-775.721544,-775.761892,9
149579,[NH]C1=[SH]C=C2NC=CN21,6.0031,86.1,-0.1615,0.00204,0.16354,0.099177,27.745,-755.862411,-755.855378,-755.854434,-755.894044,9
149580,Nc1scc2[nH]cnc12,0.8611,87.18,-0.16288,-0.00114,0.16174,0.099805,28.747,-755.882723,-755.875221,-755.874277,-755.914707,9
149581,Nc1scc2occc12,0.8533,86.83,-0.16811,-0.00312,0.16499,0.098645,28.466,-759.692154,-759.684679,-759.683735,-759.724512,9
149582,Nc1scc2c1CCO2,-0.4111,87.35,-0.18502,0.01301,0.19803,0.123385,30.88,-760.889256,-760.88114,-760.880196,-760.92217,9
149583,[NH]C1=[SH]C=C2OC=CN21,-4.2302,81.62,-0.18181,-0.01208,0.16973,0.087616,27.525,-775.730524,-775.723492,-775.722548,-775.762251,9
149584,[NH]C1=[SH]C=C2OCCN21,4.9218,83.0,-0.18563,0.01458,0.20021,0.11174,28.765,-776.936208,-776.92858,-776.927635,-776.968889,9
149585,Nc1scc2ocnc12,-1.1266,82.53,-0.18101,-0.01431,0.1667,0.087631,26.99,-775.75356,-775.746498,-775.745554,-775.785254,9
149586,Nc1scc2sccc12,1.7578,102.99,-0.169,-0.01078,0.15822,0.095572,30.245,-1082.681384,-1082.673417,-1082.672473,-1082.714513,9
149587,Nc1sccc1C1CC1,1.3521,93.73,-0.18701,0.00921,0.19622,0.145639,33.581,-724.940173,-724.931418,-724.930474,-724.97412,9
149588,Nc1sccc1C1CN1,-0.2179,90.04,-0.1961,0.00127,0.19737,0.13446,32.612,-740.979504,-740.970885,-740.969941,-741.01344,9
149589,Nc1sccc1C1CO1,0.9164,87.78,-0.20776,-0.0051,0.20266,0.121618,31.793,-760.862371,-760.853805,-760.852861,-760.89628,9
149590,C=CCc1ccsc1N,-0.4653,97.36,-0.19162,0.00379,0.19541,0.144264,34.928,-724.948404,-724.9389,-724.937956,-724.984192,9
149591,C#CCc1ccsc1N,-0.1959,91.99,-0.18089,0.01364,0.19453,0.118857,31.671,-723.715639,-723.707248,-723.706304,-723.74895,9
149592,N#CCc1ccsc1N,-3.8466,87.05,-0.22997,-0.01955,0.21042,0.110191,31.915,-739.82657,-739.817706,-739.816762,-739.861489,9
149593,Nc1sccc1CC=O,-2.004,88.32,-0.20077,-0.02462,0.17615,0.120253,33.103,-760.897291,-760.888035,-760.887091,-760.933054,9
149594,Nc1sccc1CCO,0.8154,89.88,-0.20885,-0.0035,0.20535,0.14462,35.336,-762.083649,-762.073882,-762.072937,-762.119376,9
149595,C#Cc1cc(Cl)c(N)s1,-1.1446,104.32,-0.19122,-0.02689,0.16433,0.081901,32.243,-1144.044847,-1144.035997,-1144.035053,-1144.079049,9
149596,Nc1sccc1C=NO,0.6158,93.38,-0.19359,-0.02043,0.17316,0.109135,33.226,-776.906875,-776.897772,-776.896828,-776.941361,9
149597,Nc1sccc1N1CC1,1.4209,92.13,-0.18672,0.00773,0.19445,0.133904,32.51,-740.97365,-740.965177,-740.964232,-741.007272,9
149598,N=CNc1ccsc1N,-1.962,94.88,-0.19514,-0.01175,0.18339,0.122765,32.975,-757.070415,-757.061412,-757.060468,-757.104979,9
149599,Nc1sccc1NC=O,3.8622,88.34,-0.21387,-0.01994,0.19393,0.11049,31.832,-776.971177,-776.962368,-776.961424,-777.005671,9
149600,Nc1sccc1[N+](=O)[O-],-4.1863,81.98,-0.21949,-0.06583,0.15366,0.085623,27.889,-812.817978,-812.810569,-812.809624,-812.850391,9
149601,C#Cc1cc(O)c(N)s1,-1.4213,96.29,-0.18193,-0.02528,0.15665,0.096114,34.395,-759.654745,-759.645289,-759.644345,-759.689173,9
149602,C=COc1ccsc1N,0.388,92.39,-0.19146,-0.00224,0.18922,0.120327,33.527,-760.871001,-760.861878,-760.860934,-760.905807,9
149603,C=Cc1csc(N)c1Cl,-1.7407,101.56,-0.18895,-0.028,0.16095,0.105606,31.065,-1145.271655,-1145.263302,-1145.262358,-1145.305288,9
149604,C#Cc1csc(N)c1Cl,1.4349,98.43,-0.20594,-0.02728,0.17866,0.082886,33.137,-1144.042317,-1144.033309,-1144.032365,-1144.076584,9
149605,C=Cc1cc(Cl)c(N)s1,-0.1962,107.63,-0.19218,-0.03488,0.1573,0.10693,33.839,-1145.277518,-1145.268271,-1145.267327,-1145.312241,9
149606,C=Cc1csc(N)c1N,-0.8445,97.97,-0.19465,-0.02309,0.17156,0.133765,35.026,-741.007182,-740.997919,-740.996975,-741.041216,9
149607,C#Cc1csc(N)c1N,1.0363,95.11,-0.15624,-0.00821,0.14803,0.106069,32.092,-739.768109,-739.759382,-739.758438,-739.801728,9
149608,C=Cc1csc(N)c1O,-0.3122,93.96,-0.19001,-0.02622,0.16379,0.120379,34.702,-760.882262,-760.872807,-760.871863,-760.916796,9
149609,C#Cc1csc(N)c1O,0.4093,91.45,-0.17322,-0.01709,0.15613,0.094971,33.621,-759.653468,-759.644185,-759.643241,-759.687841,9
149610,C=Cc1cc(O)c(N)s1,1.9923,101.1,-0.16298,-0.01949,0.14349,0.118719,32.34,-760.884392,-760.875589,-760.874645,-760.918192,9
149611,C=Cc1c(Cl)csc1N,-2.3194,101.05,-0.19996,-0.02117,0.17879,0.107398,33.421,-1145.273194,-1145.264264,-1145.26332,-1145.307374,9
149612,C#Cc1c(Cl)csc1N,-3.1554,98.17,-0.19549,-0.01014,0.18535,0.081839,32.225,-1144.04493,-1144.036168,-1144.035224,-1144.078987,9
149613,N#Cc1csc(N)c1N,-4.7383,88.44,-0.21076,-0.04247,0.16829,0.099308,32.445,-755.886031,-755.877314,-755.876369,-755.919471,9
149614,C=Cc1nc(O)c(N)s1,0.704,96.12,-0.18572,-0.04575,0.13997,0.109052,33.49,-776.9508060000001,-776.941655,-776.940711,-776.984887,9
149615,Nc1scc(C=O)c1N,3.9791,87.87,-0.20849,-0.05488,0.15361,0.110089,32.979,-776.956576,-776.94767,-776.946726,-776.990246,9
149616,Nc1scc(CO)c1N,-2.2522,87.29,-0.20792,-0.00453,0.20339,0.134236,34.995,-778.138017,-778.12874,-778.127796,-778.172031,9
149617,[NH]C1=[SH]C=CN1C1CC1,-3.2088,89.49,-0.18955,0.01445,0.204,0.133877,31.657,-740.983276,-740.975031,-740.974087,-741.016785,9
149618,C#CCN1C=C[SH]=C1[NH],3.9597,88.91,-0.19333,0.00983,0.20316,0.108761,32.214,-739.756966,-739.74824,-739.747296,-739.79153,9
149619,N#CCN1C=C[SH]=C1[NH],0.6844,83.72,-0.208,-0.00955,0.19845,0.098201,30.264,-755.86021,-755.851775,-755.850831,-755.895051,9
149620,[NH]C1=[SH]C=CN1CC=O,-0.5536,83.25,-0.20265,-0.04825,0.1544,0.108439,31.27,-776.9368,-776.928097,-776.927153,-776.971681,9
149621,[NH]C1=[SH]C=CN1N1CC1,-3.2349,87.28,-0.18753,0.01055,0.19808,0.121331,31.22,-756.98649,-756.97829,-756.977346,-757.019925,9
149622,C=Cc1c(O)csc1N,0.7105,92.89,-0.18685,-0.01054,0.17631,0.121156,34.388,-760.886925,-760.877935,-760.876991,-760.920427,9
149623,C#Cc1c(O)csc1N,0.9771,89.91,-0.18251,0.00289,0.1854,0.095612,33.221,-759.658434,-759.64962,-759.648675,-759.691782,9
149624,Nc1scnc1C1CC1,0.0152,91.99,-0.19914,-0.01027,0.18887,0.134007,32.469,-740.998301,-740.989629,-740.988685,-741.032507,9
149625,Nc1scnc1C1CN1,2.8214,88.44,-0.21624,-0.02607,0.19017,0.123078,31.278,-757.03982,-757.031283,-757.030339,-757.073939,9
149626,Nc1scnc1C1CO1,0.4592,82.75,-0.21455,-0.01553,0.19902,0.110018,30.719,-776.913821,-776.905504,-776.90456,-776.947526,9
149627,C=CCc1ncsc1N,-0.6819,93.48,-0.20519,-0.01109,0.1941,0.132809,33.739,-741.005066,-740.995811,-740.994867,-741.040391,9
149628,C#CCc1ncsc1N,0.6169,88.02,-0.20347,-0.0109,0.19257,0.109051,32.966,-739.777222,-739.768377,-739.767432,-739.81129,9
149629,N#CCc1ncsc1N,-2.1103,82.81,-0.21669,-0.02245,0.19424,0.09866,30.962,-755.885681,-755.877142,-755.876198,-755.919704,9
149630,Nc1scnc1CC=O,-4.2865,84.14,-0.22283,-0.02735,0.19548,0.10856,32.017,-776.954117,-776.944953,-776.944009,-776.989684,9
149631,Nc1scnc1CCO,0.7072,86.54,-0.20456,-0.01152,0.19304,0.132953,34.432,-778.14144,-778.13182,-778.130876,-778.17742,9
149632,Nc1scnc1N1CC1,-0.087,88.7,-0.19872,-0.0116,0.18712,0.122618,31.212,-757.03602,-757.027769,-757.026825,-757.069468,9
149633,Nc1scnc1[N+](=O)[O-],-5.0379,78.42,-0.23537,-0.06928,0.16609,0.073859,26.792,-828.868439,-828.861191,-828.860247,-828.900826,9
149634,C#Cc1nc(O)c(N)s1,2.0841,94.32,-0.17855,-0.03637,0.14218,0.083729,32.228,-775.713713,-775.70486,-775.703916,-775.747322,9
149635,C=COc1ncsc1N,1.4896,89.95,-0.17912,-0.01184,0.16728,0.107325,29.901,-776.929559,-776.921352,-776.920408,-776.963209,9
149636,Nc1sc(N)c2c1CC2,0.0,94.28,-0.14135,0.01503,0.15638,0.131256,28.908,-740.963505,-740.955888,-740.954944,-740.995932,9
149637,Nc1sc(N)c2c1CN2,-0.6372,90.68,-0.17596,0.01534,0.1913,0.12283,33.618,-757.004155,-756.995184,-756.99424,-757.037784,9
149638,Nc1sc(N)c2c1CO2,1.7528,85.94,-0.18617,0.00976,0.19593,0.110197,32.786,-776.880349,-776.871406,-776.870462,-776.914287,9
149639,[NH]C1=[SH]C=NN1C1CC1,1.9107,86.33,-0.21238,-0.01221,0.20017,0.122007,30.528,-757.021847,-757.013733,-757.012789,-757.055445,9
149640,C#CCN1N=C[SH]=C1[NH],-2.0239,85.68,-0.21722,-0.01598,0.20124,0.096702,29.173,-755.792532,-755.784765,-755.783821,-755.825374,9
149641,[NH]C1=[SH]C(N)=C2CCN12,2.8169,91.21,-0.15924,-0.00082,0.15842,0.121064,27.652,-757.024635,-757.017474,-757.01653,-757.056611,9
149642,C=CC1=C(N)[SH]=C([NH])N1,-1.9358,100.07,-0.16778,-0.01456,0.15322,0.119371,30.409,-757.059954,-757.051952,-757.051008,-757.092847,9
149643,C#CC1=C(N)[SH]=C([NH])N1,-2.5929,94.29,-0.1717,-0.01163,0.16007,0.095693,33.703,-755.829138,-755.819877,-755.818933,-755.863433,9
149644,Nc1sc(O)c2c1CC2,-2.0741,89.66,-0.16074,-0.00048,0.16026,0.119797,28.71,-760.842635,-760.835051,-760.834107,-760.875049,9
149645,Nc1sc(O)c2c1NC2,-0.71,85.86,-0.18784,0.00423,0.19207,0.110181,32.673,-776.880452,-776.871603,-776.870659,-776.914076,9
149646,Nc1sc(O)c2c1CN2,-1.5071,86.35,-0.17913,0.01063,0.18976,0.110212,32.614,-776.87964,-776.870856,-776.869912,-776.91314,9
149647,C=Cc1cc(O)sc1N,0.5185,95.94,-0.1662,-0.00532,0.16088,0.118394,30.528,-760.877386,-760.86919,-760.868246,-760.910661,9
149648,C#Cc1cc(O)sc1N,-0.1924,90.88,-0.17108,-0.01094,0.16014,0.094698,31.777,-759.650624,-759.642042,-759.641098,-759.683982,9
149649,NC1=[SH]C(=O)N2CC[C]12,-1.154,85.79,-0.18854,0.00653,0.19507,0.111033,30.798,-776.936185,-776.927777,-776.926832,-776.969827,9
149650,C=C[C]1NC(=O)[SH]=C1N,3.5159,94.13,-0.18178,-0.01958,0.1622,0.107967,30.843,-776.968173,-776.959806,-776.958862,-777.001644,9
149651,C#C[C]1NC(=O)[SH]=C1N,4.1079,88.53,-0.18663,-0.00997,0.17666,0.084352,32.005,-775.737702,-775.728962,-775.728018,-775.771272,9
149652,C=C[C]1NC(=O)[SH]=C1N,3.5159,94.13,-0.18178,-0.01958,0.1622,0.107967,30.843,-776.968173,-776.959806,-776.958862,-777.001644,9
149653,C#C[C]1NC(=O)[SH]=C1N,4.1079,88.53,-0.18663,-0.00997,0.17666,0.084352,32.005,-775.737702,-775.728962,-775.728018,-775.771272,9
149654,[NH]C1=[SH]N=C2C=CCN21,-5.3859,86.8,-0.2098,-0.05094,0.15886,0.100593,27.231,-755.874593,-755.867555,-755.866611,-755.906441,9
149655,[NH]C1=[SH]N=C2CC=CN21,-4.8914,85.73,-0.20969,-0.02639,0.1833,0.099975,27.685,-755.870075,-755.862964,-755.86202,-755.901952,9
149656,[NH]C1=[SH]N=C2CCCN21,5.5723,85.87,-0.20829,-0.00087,0.20742,0.124445,28.946,-757.08007,-757.072501,-757.071557,-757.112579,9
149657,Nc1snc2c1CCN2,-1.3833,87.35,-0.18269,0.01468,0.19737,0.122848,28.466,-757.072819,-757.065255,-757.06431,-757.10525,9
149658,Nc1snc2[nH]ccc12,-0.5657,86.5,-0.17506,-0.00493,0.17013,0.100065,28.44,-755.88412,-755.876782,-755.875838,-755.915934,9
149659,Nc1snc2occc12,1.2382,81.79,-0.19485,-0.01663,0.17822,0.087845,26.675,-775.752893,-775.745991,-775.745047,-775.784415,9
149660,Nc1snc2c1CCO2,0.2686,82.51,-0.20654,0.00444,0.21098,0.111106,26.437,-776.949703,-776.942828,-776.941884,-776.981385,9
149661,[NH]C1=[SH]N=CN1C1CC1,-4.8971,84.85,-0.2131,-0.00426,0.20884,0.122558,30.305,-757.040233,-757.032211,-757.031267,-757.073579,9
149662,C#CCN1C=N[SH]=C1[NH],-4.8941,84.34,-0.2174,-0.00748,0.20992,0.09744,30.844,-755.813623,-755.805137,-755.804193,-755.847948,9
149663,C=C[C]1C(=O)N[SH]=C1N,-0.2839,90.01,-0.20866,-0.03381,0.17485,0.109737,32.919,-776.954063,-776.945305,-776.944361,-776.987522,9
149664,C#C[C]1C(=O)N[SH]=C1N,1.9767,86.67,-0.20834,-0.03605,0.17229,0.083677,29.922,-775.723991,-775.715881,-775.714937,-775.756985,9
149665,[NH]C1=[SH]NC2=C1CC=C2,4.2253,92.2,-0.18585,-0.03875,0.1471,0.110669,28.001,-739.796217,-739.789056,-739.788112,-739.8281,9
149666,[NH]C1=[SH]NC2=C1C=CC2,3.6544,91.55,-0.18184,-0.01991,0.16193,0.110499,28.193,-739.793957,-739.786744,-739.7858,-739.825887,9
149667,[NH]C1=[SH]NC2=C1CCC2,-4.1696,92.39,-0.19999,-0.01687,0.18312,0.135609,30.659,-741.003084,-740.995184,-740.99424,-741.035813,9
149668,[NH]C1=[SH]NC2=C1NCC2,-4.2581,89.34,-0.18873,-0.01936,0.16937,0.124235,30.004,-757.036954,-757.029141,-757.028197,-757.069679,9
149669,[NH]C1=[SH]Nc2ccoc21,3.7102,83.7,-0.19263,-0.02895,0.16368,0.087671,26.065,-775.72486,-775.718088,-775.717144,-775.75648,9
149670,[NH]C1=[SH]NC2=C1C(=O)C2,0.6593,85.47,-0.22227,-0.04108,0.18119,0.08607,27.297,-775.711413,-775.704102,-775.703158,-775.743787,9
149671,[NH]C1=[SH]NC2=C1OCC2,-4.2189,85.42,-0.19792,-0.02411,0.17381,0.111636,29.068,-776.912236,-776.904557,-776.903613,-776.944924,9
149672,[NH]C1=[SH]NC2=C1CNC2,3.7267,88.64,-0.2049,-0.02102,0.18388,0.123983,30.128,-757.035606,-757.02772,-757.026775,-757.068382,9
149673,[NH]C1=[SH]NC2=C1CC2=O,-0.6843,86.19,-0.21335,-0.07601,0.13734,0.085985,27.307,-775.700516,-775.693119,-775.692175,-775.73308,9
149674,[NH]C1=[SH]NC2=C1COC2,-2.0951,84.85,-0.19783,-0.02282,0.17501,0.110321,28.016,-776.910606,-776.902973,-776.902029,-776.943556,9
149675,[NH]C1=[SH]NC=C1C1CC1,-1.9587,91.51,-0.20133,-0.01917,0.18216,0.133978,32.018,-740.970575,-740.962178,-740.961234,-741.004333,9
149676,[NH]C1=[SH]NC=C1C1CN1,-0.3127,88.03,-0.20771,-0.02702,0.18069,0.122778,31.083,-757.009568,-757.001274,-757.00033,-757.043435,9
149677,[NH]C1=[SH]NC=C1C1CO1,-0.7495,84.63,-0.20897,-0.0282,0.18077,0.109746,30.439,-776.889297,-776.881037,-776.880093,-776.923392,9
149678,C#CCC1=CN[SH]=C1[NH],-2.0118,89.8,-0.19428,-0.01434,0.17994,0.107888,31.455,-739.74821,-739.739663,-739.738719,-739.782307,9
149679,N#CCC1=CN[SH]=C1[NH],-1.0325,84.66,-0.2077,-0.02783,0.17987,0.097568,29.361,-755.855864,-755.847673,-755.846728,-755.889858,9
149680,[NH]C1=[SH]NC=C1CC=O,1.28,85.94,-0.21193,-0.03527,0.17666,0.108537,31.623,-776.926786,-776.91797,-776.917025,-776.9619,9
149681,[NH]C1=[SH]NC=C1N1CC1,2.1214,88.94,-0.19768,-0.01956,0.17812,0.122237,30.987,-757.003113,-756.994937,-756.993993,-757.036495,9
149682,Nc1snnc1C1CC1,-1.6399,87.49,-0.2224,-0.0324,0.19,0.121698,31.946,-757.026611,-757.018069,-757.017124,-757.060809,9
149683,C=CCc1nnsc1N,-0.7362,90.01,-0.22722,-0.03489,0.19233,0.1204,33.282,-757.033884,-757.024705,-757.023761,-757.069158,9
149684,C#CCc1nnsc1N,-3.0112,84.83,-0.22876,-0.03618,0.19258,0.096835,32.277,-755.806264,-755.797577,-755.796633,-755.840038,9
149685,NCC12CC1NC(=S)N2,5.6028,90.75,-0.20148,0.00053,0.20201,0.147526,33.553,-758.24739,-758.238442,-758.237498,-758.281876,9
149686,NCC12CNC(=S)N1C2,4.4154,91.57,-0.2046,-0.02219,0.18241,0.147773,32.379,-758.232861,-758.224319,-758.223375,-758.266489,9
149687,NCC1C2CNC(=S)N12,-4.1836,90.23,-0.20565,-0.02234,0.18331,0.147838,32.203,-758.225691,-758.217003,-758.216059,-758.259905,9
149688,NCC1C2NC(=S)NC12,3.9126,89.41,-0.2041,0.00265,0.20675,0.148002,33.149,-758.24432,-758.235423,-758.234479,-758.278861,9
149689,NCC1(NC(N)=S)CC1,-5.712,94.43,-0.19702,0.00854,0.20556,0.169554,38.15,-759.442346,-759.432145,-759.4312,-759.478017,9
149690,NCC1CC1NC(N)=S,-4.0892,95.32,-0.19864,0.00703,0.20567,0.169702,37.765,-759.440173,-759.429818,-759.428874,-759.476683,9
149691,NC(C1CC1)S(N)(=O)=O,-2.3617,77.72,-0.25519,0.0552,0.31039,0.154491,37.696,-816.397906,-816.387717,-816.386772,-816.43334,9
149692,NCC1CC1S(N)(=O)=O,2.1458,78.11,-0.2406,0.05542,0.29602,0.155009,37.313,-816.39311,-816.382975,-816.382031,-816.428783,9
149693,NC(C1CC1)S(=O)(=O)O,-2.8698,74.32,-0.26239,0.04449,0.30688,0.142186,36.445,-836.281948,-836.272023,-836.271079,-836.317268,9
149694,NCC1CC1S(=O)(=O)O,1.3144,74.54,-0.24193,0.04318,0.28511,0.142569,36.248,-836.282528,-836.272527,-836.271583,-836.318181,9
149695,N#CC1Cc2cscc21,2.493,88.37,-0.24924,-0.03066,0.21858,0.099558,28.044,-722.538094,-722.53072,-722.529775,-722.570643,9
149696,NCC1Cc2cscc21,-1.1613,94.43,-0.22857,-0.00933,0.21924,0.146427,32.279,-724.917029,-724.908599,-724.907655,-724.950618,9
149697,N#CC1Cc2csnc21,2.5982,84.23,-0.26858,-0.05347,0.21511,0.087833,26.956,-738.586679,-738.579471,-738.578527,-738.619122,9
149698,NCC1Cc2csnc21,-1.2603,90.21,-0.24221,-0.03102,0.21119,0.134768,31.188,-740.96788,-740.959612,-740.958668,-741.001381,9
149699,N#CC1Cc2nscc21,1.2678,84.02,-0.26871,-0.05305,0.21566,0.087802,26.981,-738.587275,-738.580071,-738.579127,-738.619703,9
149700,NCC1Cc2nscc21,-2.3033,90.09,-0.24432,-0.03116,0.21316,0.134734,31.2,-740.968057,-740.959802,-740.958858,-741.00152,9
149701,N#CC1Cc2nsnc21,1.1112,79.95,-0.28183,-0.07938,0.20245,0.076004,25.991,-754.634645,-754.627587,-754.626643,-754.666977,9
149702,NCC1Cc2nsnc21,-2.7019,85.94,-0.24946,-0.05613,0.19333,0.122962,30.242,-757.017974,-757.009844,-757.008899,-757.051397,9
149703,NCc1ccccc1Cl,0.5203,90.2,-0.23738,-0.0129,0.22448,0.136312,31.201,-786.393396,-786.385072,-786.384128,-786.427176,9
149704,NCc1cccc(Cl)c1,2.2943,91.61,-0.23676,-0.00918,0.22758,0.136222,31.245,-786.39627,-786.387928,-786.386984,-786.430273,9
149705,C=Cc1ccc(CN)s1,1.2656,104.89,-0.203,-0.03325,0.16975,0.145179,34.191,-724.951177,-724.941799,-724.940855,-724.986473,9
149706,C=Cc1csc(CN)c1,-1.2968,101.15,-0.20911,-0.02724,0.18187,0.145072,34.241,-724.949798,-724.940398,-724.939454,-724.985656,9
149707,NCc1ccc(Cl)cc1,-2.9578,92.24,-0.23328,-0.0086,0.22468,0.136253,31.207,-786.396158,-786.387834,-786.38689,-786.430033,9
149708,NCc1ccc(Cl)cn1,2.2393,88.07,-0.24233,-0.03114,0.21119,0.124498,30.256,-802.445583,-802.43737,-802.436426,-802.479389,9
149709,NCc1ccc(CN)s1,-0.0007,95.32,-0.20839,-0.00089,0.2075,0.157991,35.447,-742.199544,-742.189787,-742.188843,-742.235183,9
149710,C=Cc1cc(CN)sn1,2.2444,97.23,-0.22461,-0.03865,0.18596,0.133697,32.952,-741.005821,-740.996794,-740.99585,-741.040444,9
149711,NCc1ccc(CO)s1,2.1745,91.47,-0.22096,-0.01368,0.20728,0.145123,34.8,-762.078851,-762.069103,-762.068159,-762.115002,9
149712,C=Cc1cc(CN)ns1,-0.5297,97.31,-0.23453,-0.05159,0.18294,0.133571,33.088,-741.006741,-740.997631,-740.996687,-741.041718,9
149713,NCc1cc(Cl)ccn1,-1.3499,87.17,-0.24635,-0.02933,0.21702,0.124526,30.217,-802.446832,-802.438663,-802.437719,-802.480548,9
149714,NCc1cc(Cl)cn1O,3.5743,81.67,-0.20871,0.0256,0.23431,0.122017,33.23,-839.491117,-839.481934,-839.48099,-839.525814,9
149715,NCc1cc(Cl)cnn1,-1.5236,83.3,-0.23793,-0.05409,0.18384,0.112005,29.558,-818.461472,-818.453333,-818.452389,-818.495354,9
149716,NCc1cc(Cl)c(N)[nH]1,2.7408,85.93,-0.18231,0.03864,0.22095,0.135774,34.082,-819.676891,-819.667549,-819.666605,-819.711613,9
149717,NCc1cc(Cl)c(N)o1,1.4112,82.56,-0.18848,0.02084,0.20932,0.122837,33.158,-839.544466,-839.535264,-839.53432,-839.579209,9
149718,NCc1cc(Cl)c(N)s1,-1.2836,97.1,-0.19349,-0.0029,0.19059,0.119714,35.032,-1162.523531,-1162.513809,-1162.512864,-1162.559049,9
149719,NCc1cc(Cl)c(O)[nH]1,2.6363,81.53,-0.18387,0.04139,0.22526,0.123293,33.167,-839.55484,-839.545794,-839.544849,-839.589194,9
149720,NCc1cc(CN)sn1,-1.0486,89.92,-0.23532,-0.01918,0.21614,0.146284,34.401,-758.255135,-758.245575,-758.24463,-758.290846,9
149721,NCc1cc(CO)cs1,-1.8389,91.19,-0.22295,-0.01153,0.21142,0.145021,34.825,-762.079449,-762.069747,-762.068803,-762.115631,9
149722,NCc1cc(CO)ns1,-4.6738,86.11,-0.24574,-0.03017,0.21557,0.133406,33.569,-778.136489,-778.127072,-778.126127,-778.171943,9
149723,NCc1cc(CO)sn1,-0.6869,86.02,-0.24129,-0.0266,0.21469,0.133624,33.594,-778.134134,-778.124739,-778.123794,-778.169718,9
149724,C#Cc1csc(CN)c1,-1.6885,97.79,-0.21872,-0.0231,0.19562,0.12123,33.563,-723.720398,-723.711371,-723.710427,-723.754816,9
149725,C#Cc1ccc(CN)s1,1.7091,100.99,-0.21242,-0.03284,0.17958,0.121264,33.51,-723.721407,-723.712349,-723.711405,-723.755779,9
149726,N#Cc1ccc(C#N)s1,0.0,90.97,-0.27615,-0.10213,0.17402,0.064203,26.971,-737.444683,-737.437128,-737.436184,-737.477505,9
149727,NC=C1C=CCS1(=O)=O,4.5091,86.28,-0.20398,-0.02632,0.17766,0.119752,29.779,-797.974355,-797.966623,-797.965679,-798.00684,9
149728,NC=C1CC=CS1(=O)=O,-5.0802,82.21,-0.21676,-0.0167,0.20006,0.119803,29.617,-797.966348,-797.958653,-797.957709,-797.998795,9
149729,NC=C1CCCS1(=O)=O,4.0917,83.61,-0.2199,0.00214,0.22204,0.144828,34.445,-799.177654,-799.16855,-799.167606,-799.211759,9
149730,NCc1c(Cl)ccn1O,2.1519,81.39,-0.20774,0.02543,0.23317,0.123331,31.734,-839.502202,-839.493764,-839.49282,-839.535656,9
149731,NCc1c(Cl)c[nH]c1N,-2.5103,84.24,-0.1752,0.04728,0.22248,0.136088,34.117,-819.674642,-819.665503,-819.664559,-819.708789,9
149732,NCc1c(Cl)c[nH]c1O,-2.0029,79.49,-0.18091,0.05083,0.23174,0.124034,32.22,-839.559788,-839.551183,-839.550239,-839.593438,9
149733,NCc1c(Cl)coc1N,-2.0489,80.3,-0.18537,0.02879,0.21416,0.123676,32.594,-839.546066,-839.537304,-839.53636,-839.57994,9
149734,NCc1c(Cl)csc1N,-1.7615,95.79,-0.19159,0.00082,0.19241,0.120394,34.449,-1162.527812,-1162.518593,-1162.517649,-1162.562367,9
149735,NCC1CCN1C(N)=S,-1.8937,94.75,-0.19676,0.00486,0.20162,0.16987,36.698,-759.442582,-759.432424,-759.43148,-759.478519,9
149736,NCc1ccncc1Cl,-1.72,85.66,-0.24747,-0.03557,0.2119,0.124728,30.098,-802.440336,-802.432129,-802.431185,-802.474151,9
149737,NCc1cc(N)c(N)s1,0.289,92.75,-0.18274,0.00622,0.18896,0.146297,36.515,-758.2570470000001,-758.247232,-758.246288,-758.29192,9
149738,NCc1cc(N)c(O)s1,0.7125,88.41,-0.17377,0.0091,0.18287,0.132855,34.229,-778.129359,-778.11998,-778.119035,-778.164038,9
149739,NCC1=CCNC(=S)N1,5.2673,95.62,-0.20198,-0.01494,0.18704,0.148347,33.569,-758.274581,-758.265346,-758.264402,-758.31001,9
149740,NCC1CCNC(=S)N1,5.9281,95.44,-0.19314,0.01313,0.20627,0.172378,35.067,-759.473818,-759.464352,-759.463408,-759.508895,9
149741,C#Cc1cc(CN)sn1,2.4245,94.0,-0.23672,-0.0391,0.19762,0.109653,32.267,-739.77169,-739.762925,-739.76198,-739.805771,9
149742,NC=C1C=CNS1(=O)=O,-3.8521,82.02,-0.19731,-0.02634,0.17097,0.109385,32.679,-814.024464,-814.015783,-814.014839,-814.058138,9
149743,NC=C1CCNS1(=O)=O,4.0634,79.5,-0.22134,0.00245,0.22379,0.133679,33.637,-815.222284,-815.21332,-815.212376,-815.256348,9
149744,NCC1=CC=NS1(=O)=O,5.0251,75.07,-0.26807,-0.09215,0.17592,0.109436,31.306,-814.014819,-814.006236,-814.005292,-814.048514,9
149745,NCC1=CCNS1(=O)=O,-3.0464,76.57,-0.25551,-0.01558,0.23993,0.13331,33.359,-815.213494,-815.204351,-815.203407,-815.248092,9
149746,NCC1C=CNS1(=O)=O,2.8338,75.94,-0.23548,0.00133,0.23681,0.132793,33.659,-815.212644,-815.203491,-815.202547,-815.247867,9
149747,NCC1CCNS1(=O)=O,2.6129,77.15,-0.25117,0.05292,0.30409,0.157233,34.894,-816.418706,-816.409245,-816.408301,-816.453579,9
149748,NCc1cc(N)sc1N,-1.5852,93.01,-0.17225,0.01784,0.19009,0.145589,37.036,-758.251484,-758.241408,-758.240464,-758.286805,9
149749,NCc1cc(N)sc1O,-0.2028,88.51,-0.18364,0.01057,0.19421,0.133029,36.133,-778.129201,-778.119301,-778.118357,-778.164308,9
149750,NCc1cc(O)c(N)s1,0.0116,88.05,-0.19747,-0.0003,0.19717,0.134169,34.987,-778.137016,-778.127589,-778.126645,-778.171608,9
149751,NC=C1C=COS1(=O)=O,6.3483,77.45,-0.2053,-0.0299,0.1754,0.096058,30.217,-833.907085,-833.89875,-833.897806,-833.941726,9
149752,NC=C1CCOS1(=O)=O,-5.8857,75.33,-0.22864,-0.0032,0.22544,0.121296,32.619,-835.108332,-835.09952,-835.098576,-835.142435,9
149753,NCC1=CCOS1(=O)=O,4.325,73.05,-0.26373,-0.02437,0.23936,0.12074,32.261,-835.098594,-835.089606,-835.088662,-835.1333,9
149754,NCC1C=COS1(=O)=O,-4.1383,71.82,-0.25311,-0.00687,0.24624,0.120542,32.479,-835.095828,-835.086968,-835.086024,-835.130153,9
149755,NCC1CCOS1(=O)=O,3.9842,73.68,-0.25735,0.05012,0.30747,0.14494,33.605,-836.303974,-836.294838,-836.293894,-836.338746,9
149756,NCc1cc(O)sc1N,-1.3404,87.94,-0.19453,0.0101,0.20463,0.133289,35.872,-778.130001,-778.120255,-778.119311,-778.164811,9
149757,C=Cc1sccc1CN,-1.1657,101.74,-0.20805,-0.035,0.17305,0.145217,34.199,-724.951042,-724.941761,-724.940817,-724.986145,9
149758,C#Cc1sccc1CN,-1.2569,97.93,-0.21738,-0.03307,0.18431,0.121257,33.517,-723.722296,-723.713282,-723.712337,-723.756718,9
149759,N#Cc1ccsc1C#N,5.7379,86.96,-0.27842,-0.09652,0.1819,0.064169,26.986,-737.444084,-737.436567,-737.435623,-737.476872,9
149760,NCc1ccsc1CN,0.0444,93.79,-0.21633,-0.00273,0.2136,0.157914,35.477,-742.199304,-742.189599,-742.188655,-742.234931,9
149761,NCc1ccsc1CO,-0.4636,89.91,-0.22406,-0.01147,0.21259,0.145349,34.696,-762.079467,-762.069924,-762.06898,-762.114839,9
149762,C#Cc1cc(CN)ns1,-0.8382,94.53,-0.24365,-0.05163,0.19202,0.109667,32.333,-739.775025,-739.766232,-739.765288,-739.809286,9
149763,NCC1=CCS(=O)(=O)N1,-5.0553,76.84,-0.23008,0.01149,0.24157,0.132567,33.712,-815.219191,-815.210116,-815.209172,-815.25369,9
149764,NCC1CCS(=O)(=O)N1,-5.4006,77.68,-0.25851,0.04929,0.3078,0.157068,34.705,-816.42015,-816.41089,-816.409946,-816.454853,9
149765,NCC1=CCS(=O)(=O)O1,4.6297,72.97,-0.24692,0.00777,0.25469,0.120122,30.599,-835.10435,-835.096319,-835.095375,-835.137249,9
149766,NCC1CCS(=O)(=O)O1,4.3891,73.4,-0.25707,0.04778,0.30485,0.144595,33.746,-836.308095,-836.298942,-836.297998,-836.343289,9
149767,NC(C1CN1)S(=O)(=O)O,-0.3016,71.1,-0.25087,0.02962,0.28049,0.130995,35.427,-852.320537,-852.310767,-852.309823,-852.355738,9
149768,NCC1CN(C(N)=S)C1,-4.904,96.24,-0.19313,0.00941,0.20254,0.169909,36.475,-759.441339,-759.431208,-759.430264,-759.477612,9
149769,NCc1cnccc1Cl,-1.4198,85.68,-0.2441,-0.03379,0.21031,0.124722,30.082,-802.440781,-802.43259,-802.431646,-802.474519,9
149770,NCc1cncc(Cl)c1,2.2356,87.46,-0.24413,-0.03169,0.21244,0.124584,30.193,-802.441914,-802.433677,-802.432732,-802.476003,9
149771,C=Cc1ncc(CN)s1,1.2819,100.32,-0.22232,-0.04932,0.173,0.133588,33.103,-741.007783,-740.998528,-740.997584,-741.043207,9
149772,NCc1cnc(CN)s1,-0.6919,91.08,-0.22791,-0.01624,0.21167,0.146282,34.501,-758.258796,-758.249138,-758.248193,-758.294478,9
149773,NCc1cnc(CO)s1,3.3745,86.67,-0.24198,-0.03028,0.2117,0.133264,33.699,-778.137758,-778.128077,-778.127133,-778.174365,9
149774,C#Cc1ncc(CN)s1,1.6737,96.24,-0.23336,-0.05272,0.18064,0.109461,32.416,-739.772075,-739.76306,-739.762116,-739.807053,9
149775,NC=C1CNCS1(=O)=O,-4.4677,80.31,-0.22452,-0.00141,0.22311,0.133713,33.805,-815.213216,-815.204189,-815.203245,-815.247235,9
149776,NCc1c(N)csc1N,0.9799,91.77,-0.17679,0.0152,0.19199,0.146683,36.364,-758.261023,-758.251446,-758.250501,-758.295225,9
149777,NCc1c(N)csc1O,0.826,87.42,-0.17914,0.01399,0.19313,0.133934,35.618,-778.138282,-778.128774,-778.12783,-778.172526,9
149778,NCC1=CNC(=S)NC1,-5.8426,97.82,-0.2032,-0.02028,0.18292,0.148279,33.625,-758.269992,-758.260609,-758.259665,-758.305666,9
149779,NCC1CNC(=S)NC1,7.2223,95.29,-0.1916,0.01498,0.20658,0.172365,34.998,-759.472353,-759.462857,-759.461913,-759.507418,9
149780,NCc1c[nH]c(N)c1Cl,0.3235,83.43,-0.19039,0.04369,0.23408,0.135499,34.389,-819.67233,-819.662769,-819.661825,-819.707433,9
149781,NCc1c[nH]c(O)c1Cl,0.9909,78.92,-0.19203,0.04029,0.23232,0.122837,33.677,-839.548945,-839.53959,-839.538646,-839.583887,9
149782,NCc1cnncc1Cl,-4.0743,81.57,-0.24049,-0.05855,0.18194,0.112145,29.445,-818.455797,-818.447598,-818.446654,-818.48997,9
149783,NCc1cn(O)cc1Cl,1.4905,80.79,-0.21852,0.02316,0.24168,0.121997,33.303,-839.489219,-839.479963,-839.479019,-839.524312,9
149784,NC=C1C=NOS1(=O)=O,-8.6468,73.94,-0.23757,-0.06406,0.17351,0.08424,31.12,-849.922683,-849.913794,-849.91285,-849.957585,9
149785,NCC1C=NOS1(=O)=O,-5.4911,68.64,-0.27154,-0.04628,0.22526,0.108003,31.864,-851.108591,-851.099728,-851.098784,-851.143022,9
149786,NCC1CN(O)S1(=O)=O,2.6247,72.91,-0.25608,0.03239,0.28847,0.131207,34.988,-852.278864,-852.269201,-852.268257,-852.313832,9
149787,C=Cc1sncc1CN,-0.9574,96.16,-0.23398,-0.05331,0.18067,0.133622,32.998,-741.001966,-740.992818,-740.991874,-741.03721,9
149788,C#Cc1sncc1CN,-1.5714,92.79,-0.24176,-0.05325,0.18851,0.109755,32.239,-739.772485,-739.763649,-739.762705,-739.806945,9
149789,NCc1cnsc1CN,0.5234,88.8,-0.23237,-0.02255,0.20982,0.146465,34.238,-758.251281,-758.241781,-758.240837,-758.286628,9
149790,NCc1cnsc1CO,-1.2358,85.02,-0.23939,-0.03106,0.20833,0.133822,33.471,-778.130574,-778.121197,-778.120253,-778.165957,9
149791,NCC1=CNS(=O)(=O)C1,-5.0746,77.13,-0.22521,0.01167,0.23688,0.132725,33.6,-815.216787,-815.207745,-815.206801,-815.251308,9
149792,NCC1CNS(=O)(=O)C1,-5.5382,77.4,-0.25612,0.04867,0.30479,0.157048,34.845,-816.4172,-816.407826,-816.406882,-816.452073,9
149793,NCC1CNS(=O)(=O)O1,5.0558,69.6,-0.26282,0.0343,0.29712,0.133319,32.993,-852.349452,-852.340413,-852.339469,-852.384436,9
149794,NC(C1CO1)S(N)(=O)=O,-1.8589,71.34,-0.25193,0.05203,0.30396,0.130871,35.754,-852.326397,-852.316604,-852.31566,-852.361506,9
149795,NCc1coc(N)c1Cl,0.5539,79.54,-0.19309,0.02403,0.21712,0.122929,33.248,-839.540797,-839.531545,-839.530601,-839.575499,9
149796,NC=C1COCS1(=O)=O,4.7608,77.37,-0.23132,-0.00655,0.22477,0.120485,33.013,-835.08432,-835.075316,-835.074372,-835.118779,9
149797,NCc1c(O)csc1N,-1.014,87.27,-0.17685,0.01849,0.19534,0.134191,35.399,-778.140373,-778.131101,-778.130157,-778.174226,9
149798,NC=C1CONS1(=O)=O,-5.3229,73.67,-0.23181,-0.00898,0.22283,0.108513,32.666,-851.087189,-851.078314,-851.077369,-851.12128,9
149799,NCC1CONS1(=O)=O,3.2496,71.56,-0.25543,0.01998,0.27541,0.132399,33.543,-852.28489,-852.275739,-852.274795,-852.319455,9
149800,NCC1=COS(=O)(=O)C1,5.5298,72.8,-0.24465,0.00315,0.2478,0.120424,32.441,-835.099182,-835.090335,-835.089391,-835.13385,9
149801,NCC1COS(=O)(=O)C1,-5.9123,73.7,-0.26163,0.0425,0.30413,0.14488,33.568,-836.302949,-836.293851,-836.292907,-836.337827,9
149802,NCC1COS(=O)(=O)N1,-6.4893,69.82,-0.26874,0.03243,0.30117,0.133347,32.903,-852.348502,-852.33944,-852.338496,-852.383566,9
149803,C#Cc1cc(CN)cs1,1.6899,99.43,-0.216,-0.03202,0.18398,0.121245,33.509,-723.721702,-723.712716,-723.711772,-723.755923,9
149804,C=Cc1cscc1CN,-1.2403,98.85,-0.22045,-0.02797,0.19248,0.145105,34.203,-724.94723,-724.937986,-724.937042,-724.982021,9
149805,C#Cc1cscc1CN,-0.8932,95.75,-0.22855,-0.02704,0.20151,0.121232,33.517,-723.719975,-723.710981,-723.710037,-723.754218,9
149806,N#Cc1csc(C#N)c1,0.2024,88.04,-0.27941,-0.08876,0.19065,0.064187,27.002,-737.445714,-737.438198,-737.437254,-737.478539,9
149807,N#Cc1cscc1C#N,-6.4586,85.2,-0.28448,-0.07589,0.20859,0.064161,27.0,-737.445113,-737.437619,-737.436674,-737.477905,9
149808,NCc1cscc1CN,2.4902,93.22,-0.22267,-0.00125,0.22142,0.157801,35.526,-742.197422,-742.187734,-742.18679,-742.23292,9
149809,NCc1cscc1CO,1.4661,89.21,-0.23022,-0.00891,0.22131,0.145163,34.71,-762.076585,-762.067061,-762.066116,-762.111967,9
149810,C=Cc1cc(CN)cs1,1.4154,102.74,-0.20707,-0.03353,0.17354,0.14519,34.187,-724.953114,-724.943879,-724.942935,-724.987848,9
149811,C=Cc1nc(CN)cs1,-0.1263,97.91,-0.22407,-0.05263,0.17144,0.133469,33.172,-741.011506,-741.002365,-741.001421,-741.046544,9
149812,NCc1csc(CN)c1,0.1789,94.96,-0.21169,0.00171,0.2134,0.157897,35.452,-742.201401,-742.191745,-742.190801,-742.236761,9
149813,NCc1csc(CN)n1,-0.9093,90.69,-0.22386,-0.01453,0.20933,0.146292,34.474,-758.262477,-758.252963,-758.252018,-758.297811,9
149814,NCc1csc(CO)c1,2.248,90.74,-0.22122,-0.0091,0.21212,0.145271,34.624,-762.080889,-762.071359,-762.070414,-762.116426,9
149815,NCc1csc(CO)n1,-1.4529,86.12,-0.23729,-0.02893,0.20836,0.133281,33.707,-778.140945,-778.131411,-778.130466,-778.177091,9
149816,C#Cc1nc(CN)cs1,-0.1884,95.02,-0.23192,-0.05293,0.17899,0.109497,32.375,-739.775678,-739.766832,-739.765888,-739.810153,9
149817,NCc1csc(N)c1Cl,0.3079,95.08,-0.20028,-0.00396,0.19632,0.119579,35.177,-1162.522654,-1162.512924,-1162.51198,-1162.558011,9
149818,NCc1csc(N)c1N,0.3399,91.33,-0.19542,0.00288,0.1983,0.146493,36.237,-758.256353,-758.24673,-758.245786,-758.290707,9
149819,NCc1csc(N)c1O,1.265,87.04,-0.2068,-0.00143,0.20537,0.13433,34.903,-778.137096,-778.127764,-778.12682,-778.171344,9
149820,NCc1csc(O)c1N,-0.5481,86.92,-0.19652,0.00287,0.19939,0.133519,35.633,-778.130564,-778.120975,-778.120031,-778.164928,9
149821,C=Cc1nscc1CN,-2.3211,95.25,-0.23191,-0.04649,0.18542,0.133663,32.925,-741.000779,-740.991758,-740.990814,-741.035546,9
149822,C#Cc1nscc1CN,-3.1334,91.55,-0.23835,-0.04275,0.1956,0.10961,32.236,-739.770588,-739.761844,-739.7609,-739.804698,9
149823,NCc1csnc1CN,-2.6597,88.97,-0.2326,-0.01714,0.21546,0.146389,34.311,-758.255264,-758.245895,-758.24495,-758.290161,9
149824,NCc1csnc1CO,-1.6367,85.01,-0.23899,-0.02456,0.21443,0.133784,33.486,-778.134455,-778.125249,-778.124305,-778.169266,9
149825,NCC1CS(=O)(=O)N1O,4.8199,72.9,-0.25739,0.03361,0.291,0.130951,35.09,-852.280966,-852.271373,-852.270429,-852.315811,9
149826,NCC1=CS(=O)(=O)N=C1,-6.6484,75.4,-0.26714,-0.09887,0.16827,0.108984,31.519,-814.007528,-813.99877,-813.997826,-814.042309,9
149827,NCC1=CS(=O)(=O)NC1,6.5318,77.47,-0.26227,-0.02547,0.2368,0.133333,33.298,-815.213261,-815.204238,-815.203294,-815.247854,9
149828,NCC1CS(=O)(=O)NO1,5.2968,72.09,-0.25729,0.0278,0.28509,0.131802,33.562,-852.289502,-852.280381,-852.279437,-852.324159,9
149829,NCC1=CS(=O)(=O)OC1,-6.9753,73.95,-0.27129,-0.03381,0.23748,0.120743,32.23,-835.09801,-835.089105,-835.088161,-835.132846,9
149830,NCC1NC1S(=O)(=O)O,2.3584,71.43,-0.24424,0.03857,0.28281,0.131281,35.328,-852.322134,-852.312304,-852.31136,-852.357894,9
149831,N#CC1Nc2cscc21,1.7931,85.14,-0.22911,-0.02813,0.20098,0.088047,27.615,-738.570353,-738.563089,-738.562144,-738.602717,9
149832,NCC1Nc2cscc21,-1.2208,91.3,-0.2069,-0.00464,0.20226,0.135278,31.687,-740.956575,-740.948352,-740.947408,-740.989855,9
149833,N#CC1Nc2csnc21,1.7481,81.25,-0.24467,-0.05154,0.19313,0.076234,26.571,-754.616755,-754.609649,-754.608705,-754.649024,9
149834,NCC1Nc2csnc21,-1.4641,87.24,-0.22091,-0.02735,0.19356,0.123516,30.657,-757.005056,-756.996987,-756.996043,-757.038252,9
149835,N#CC1Nc2nscc21,0.5495,80.82,-0.24546,-0.04758,0.19788,0.076377,26.55,-754.623344,-754.616246,-754.615302,-754.655588,9
149836,NCC1Nc2nscc21,-2.4415,86.99,-0.22215,-0.02335,0.1988,0.123635,30.623,-757.011668,-757.003601,-757.002657,-757.04486,9
149837,NCc1ncccc1Cl,-1.3124,87.0,-0.22617,-0.03395,0.19222,0.124288,30.317,-802.443483,-802.435266,-802.434322,-802.477084,9
149838,C=Cc1cnc(CN)s1,-1.1613,99.28,-0.21485,-0.03927,0.17558,0.133603,33.155,-741.010417,-741.001195,-741.000251,-741.045828,9
149839,C=Cc1csc(CN)n1,-1.0319,96.95,-0.22024,-0.0383,0.18194,0.1331,33.407,-741.007374,-740.997998,-740.997054,-741.043487,9
149840,NCc1ncc(Cl)cn1,0.0945,83.96,-0.23385,-0.05351,0.18034,0.112399,29.41,-818.494435,-818.486266,-818.485322,-818.528332,9
149841,C=Cc1nsc(CN)n1,-2.2327,91.74,-0.24033,-0.05381,0.18652,0.121777,32.082,-757.063443,-757.054342,-757.053398,-757.099387,9
149842,NCc1ncc(CO)s1,2.3346,87.27,-0.23438,-0.02342,0.21096,0.133633,33.762,-778.138815,-778.129299,-778.128355,-778.174373,9
149843,NCc1nc(CO)cs1,-2.6393,86.71,-0.234,-0.0218,0.2122,0.133812,33.507,-778.143457,-778.134193,-778.133249,-778.178584,9
149844,C#Cc1csc(CN)n1,-1.7792,94.35,-0.22408,-0.02978,0.1943,0.109546,32.506,-739.779323,-739.770517,-739.769573,-739.813406,9
149845,C#Cc1cnc(CN)s1,-1.6572,96.07,-0.22443,-0.04054,0.18389,0.109748,32.439,-739.780957,-739.772121,-739.771177,-739.815022,9
149846,NC=C1NC=CS1(=O)=O,5.7617,81.56,-0.18868,-0.01584,0.17284,0.107476,30.574,-814.01008,-814.001674,-814.00073,-814.044209,9
149847,NCc1ncncc1Cl,0.4428,82.15,-0.23813,-0.04902,0.18911,0.112544,29.337,-818.493657,-818.485533,-818.484589,-818.527261,9
149848,C#Cc1nsc(CN)n1,-1.867,88.37,-0.25021,-0.05555,0.19466,0.097852,31.193,-755.827708,-755.818977,-755.818033,-755.862681,9
149849,NCC1(N)COS1(=O)=O,-5.0052,71.36,-0.25609,0.0133,0.26939,0.132138,35.065,-852.340524,-852.33095,-852.330006,-852.375455,9
149850,C=Cc1scnc1CN,-0.7734,96.32,-0.21882,-0.04573,0.17309,0.133799,33.003,-741.008546,-740.999515,-740.998571,-741.043156,9
149851,C#Cc1scnc1CN,0.1585,93.19,-0.22968,-0.04778,0.1819,0.109628,32.375,-739.7774,-739.768535,-739.767591,-739.811785,9
149852,NCc1ncsc1CN,-0.8206,89.45,-0.22105,-0.02028,0.20077,0.146507,34.33,-758.255039,-758.245513,-758.244569,-758.290633,9
149853,NCc1ncsc1CO,-0.1601,85.43,-0.23404,-0.02542,0.20862,0.135124,32.086,-778.14212,-778.133495,-778.132551,-778.17609,9
149854,NCC1NC(=S)N2CC12,6.5569,91.64,-0.20412,-0.02236,0.18176,0.14781,32.259,-758.227978,-758.219282,-758.218338,-758.262262,9
149855,C=C1NC(=S)NC1CN,4.8786,97.84,-0.20906,-0.01811,0.19095,0.147152,34.549,-758.274336,-758.264969,-758.264024,-758.309367,9
149856,NCC1C=CNC(=S)N1,5.078,95.81,-0.20363,-0.01998,0.18365,0.148479,33.48,-758.272013,-758.262944,-758.262,-758.307023,9
149857,NCc1[nH]cc(Cl)c1Cl,-4.4232,88.18,-0.21161,0.02303,0.23464,0.10986,32.071,-1223.938922,-1223.92998,-1223.929036,-1223.973848,9
149858,NCc1[nH]cc(Cl)c1N,-2.9552,84.82,-0.18919,0.03636,0.22555,0.13579,34.187,-819.673232,-819.663811,-819.662866,-819.708045,9
149859,NCc1[nH]cc(Cl)c1O,-2.504,81.15,-0.19249,0.03408,0.22657,0.123344,33.242,-839.551717,-839.542612,-839.541668,-839.586123,9
149860,NCc1[nH]cc(N)c1Cl,-1.946,84.54,-0.17898,0.03826,0.21724,0.135741,34.432,-819.673645,-819.664238,-819.663294,-819.708314,9
149861,NCc1[nH]cc(O)c1Cl,-2.7386,80.27,-0.19321,0.03543,0.22864,0.123142,33.45,-839.54847,-839.539293,-839.538349,-839.582919,9
149862,NCc1[nH]c(N)cc1Cl,-1.6065,85.54,-0.18184,0.03888,0.22072,0.135774,34.159,-819.676027,-819.666706,-819.665762,-819.710683,9
149863,NCc1[nH]c(O)cc1Cl,1.0788,80.76,-0.18517,0.04165,0.22682,0.123159,33.357,-839.554129,-839.545017,-839.544073,-839.588546,9
149864,NCc1nnccc1Cl,1.9737,82.95,-0.23406,-0.05959,0.17447,0.111751,29.627,-818.45853,-818.450381,-818.449437,-818.492139,9
149865,C=Cc1nnc(CN)s1,-1.7194,94.49,-0.23942,-0.05363,0.18579,0.121604,32.22,-757.043731,-757.034725,-757.033781,-757.078539,9
149866,C#Cc1nnc(CN)s1,-2.1608,91.16,-0.25103,-0.05753,0.1935,0.0975,31.496,-755.808276,-755.799568,-755.798624,-755.842404,9
149867,C=Cc1snnc1CN,1.9739,92.02,-0.24371,-0.07037,0.17334,0.121447,32.306,-757.033607,-757.02465,-757.023705,-757.068149,9
149868,C#Cc1snnc1CN,-0.4857,89.23,-0.24493,-0.07533,0.1696,0.097236,31.631,-755.800376,-755.791567,-755.790622,-755.835032,9
149869,NCC1=NOS(=O)(=O)C1,5.7978,70.02,-0.27376,-0.0395,0.23426,0.107946,31.891,-851.117529,-851.1088,-851.107856,-851.151835,9
149870,C=Cc1csnc1CN,-1.3308,94.68,-0.22694,-0.03563,0.19131,0.133784,32.956,-741.003825,-740.99488,-740.993936,-741.038181,9
149871,C#Cc1csnc1CN,-0.9532,91.55,-0.2358,-0.03938,0.19642,0.109509,32.408,-739.772828,-739.763983,-739.763039,-739.807367,9
149872,NCc1nscc1CO,-1.337,85.03,-0.24115,-0.02387,0.21728,0.133691,33.544,-778.134199,-778.12498,-778.124036,-778.168988,9
149873,C=Cc1nc(CN)ns1,0.6786,92.14,-0.24061,-0.06751,0.1731,0.121865,32.063,-757.065326,-757.056275,-757.055331,-757.100821,9
149874,C#Cc1nc(CN)ns1,0.3174,89.82,-0.24386,-0.06955,0.17431,0.097888,31.233,-755.829199,-755.820458,-755.819513,-755.864182,9
149875,C=Cc1nsnc1CN,-2.3606,90.96,-0.23605,-0.05703,0.17902,0.12223,31.783,-757.05913,-757.050375,-757.049431,-757.093414,9
149876,C#Cc1nsnc1CN,-2.0494,87.29,-0.24818,-0.06218,0.186,0.097902,31.167,-755.823494,-755.814854,-755.813909,-755.857923,9
149877,NCC1NS(=O)(=O)C1O,3.2849,70.84,-0.25044,0.03438,0.28482,0.13222,34.549,-852.332079,-852.322719,-852.321775,-852.366848,9
149878,NCC1=NS(=O)(=O)C=C1,-5.9031,75.85,-0.27261,-0.09128,0.18133,0.109364,31.4,-814.016513,-814.008036,-814.007092,-814.05022,9
149879,NCC1C=CS(=O)(=O)N1,-5.7125,76.42,-0.25472,-0.02516,0.22956,0.133023,33.39,-815.210245,-815.201245,-815.200301,-815.245174,9
149880,NCC1OC1S(N)(=O)=O,1.9731,71.28,-0.24869,0.03394,0.28263,0.130371,36.045,-852.312301,-852.302204,-852.30126,-852.348432,9
149881,N#CC1Oc2cscc21,2.6142,80.62,-0.2408,-0.03372,0.20708,0.075393,26.726,-758.442082,-758.434956,-758.434012,-758.474364,9
149882,NCC1Oc2cscc21,-0.8874,86.55,-0.21644,-0.0093,0.20714,0.122641,30.846,-760.833737,-760.825633,-760.824689,-760.866958,9
149883,NCC1Oc2csnc21,-1.2599,82.59,-0.23153,-0.03316,0.19837,0.11079,29.868,-776.87997,-776.872001,-776.871057,-776.913139,9
149884,NCC1Oc2nscc21,1.8512,82.09,-0.23573,-0.02993,0.2058,0.111161,29.614,-776.889377,-776.881473,-776.880529,-776.922465,9
149885,NCc1occ(Cl)c1N,2.6566,80.95,-0.19216,0.01527,0.20743,0.123669,32.588,-839.541591,-839.532786,-839.531841,-839.575572,9
149886,NCc1occ(N)c1Cl,0.0548,80.18,-0.20105,0.0128,0.21385,0.122946,33.236,-839.53783,-839.528601,-839.527656,-839.572737,9
149887,NC=C1OC=CS1(=O)=O,4.777,76.74,-0.21069,-0.02546,0.18523,0.096156,30.132,-833.884502,-833.876227,-833.875283,-833.918405,9
149888,NC=C1OCCS1(=O)=O,2.3874,77.86,-0.20351,0.0091,0.21261,0.120695,32.968,-835.089419,-835.080523,-835.079579,-835.123482,9
149889,NCc1oc(N)cc1Cl,-2.6592,81.8,-0.19155,0.02218,0.21373,0.122659,33.297,-839.543687,-839.534401,-839.533457,-839.578703,9
149890,NC=C1OC=NS1(=O)=O,-6.9093,72.28,-0.22572,-0.03888,0.18684,0.085185,28.618,-849.956736,-849.948779,-849.947835,-849.990156,9
149891,NCC1(O)CNS1(=O)=O,3.9005,71.36,-0.25448,0.02599,0.28047,0.131535,35.364,-852.331098,-852.321484,-852.32054,-852.365753,9
149892,NCC1OS(=O)(=O)C1N,-4.1237,70.84,-0.25336,0.02597,0.27933,0.132045,35.012,-852.33893,-852.329336,-852.328392,-852.373773,9
149893,NCC1C=CS(=O)(=O)O1,-5.8183,72.87,-0.26392,-0.0334,0.23052,0.120659,32.209,-835.096993,-835.088242,-835.087298,-835.131308,9
149894,N#Cc1scc2c1CC2,5.0896,93.28,-0.24944,-0.05854,0.1909,0.09961,28.222,-722.544482,-722.537009,-722.536065,-722.576946,9
149895,NCc1scc2c1CC2,-0.6256,95.84,-0.21559,-0.0061,0.20949,0.146314,32.548,-724.918226,-724.909596,-724.908652,-724.952274,9
149896,N#Cc1scc2c1NC2,6.3734,90.37,-0.21474,-0.03823,0.17651,0.087584,26.576,-738.577774,-738.57064,-738.569695,-738.609968,9
149897,NCc1scc2c1NC2,-0.9281,93.03,-0.20014,-0.00204,0.1981,0.135196,31.87,-740.953695,-740.945273,-740.944328,-740.98734,9
149898,N#Cc1scc2c1OC2,5.8393,85.33,-0.24419,-0.0567,0.18749,0.076025,26.607,-758.45304,-758.445872,-758.444927,-758.485257,9
149899,NCc1scc2c1OC2,0.5227,87.85,-0.21264,-0.01031,0.20233,0.122522,31.009,-760.826845,-760.81838,-760.817435,-760.86188,9
149900,N#Cc1scc2c1CN2,-5.9795,89.67,-0.21073,-0.04992,0.16081,0.08732,26.77,-738.573039,-738.565885,-738.564941,-738.605198,9
149901,NCc1scc2c1CN2,1.1098,92.1,-0.1991,-0.00143,0.19767,0.135117,32.021,-740.953546,-740.945079,-740.944135,-740.987279,9
149902,N#Cc1scc2c1CO2,3.3711,84.85,-0.24246,-0.06563,0.17683,0.075776,26.754,-758.451827,-758.444647,-758.443703,-758.484022,9
149903,NCc1scc2c1CO2,2.4947,87.17,-0.20973,-0.00638,0.20335,0.122657,31.052,-760.829446,-760.821133,-760.820188,-760.863078,9
149904,C=Cc1ccsc1CN,0.6676,100.58,-0.21069,-0.02155,0.18914,0.145409,34.146,-724.949886,-724.940669,-724.939725,-724.98454,9
149905,C#Cc1ccsc1CN,0.5701,96.11,-0.2218,-0.02623,0.19557,0.121053,33.619,-723.718975,-723.709828,-723.708884,-723.753905,9
149906,NCc1sccc1CO,-1.55,89.78,-0.22314,-0.00959,0.21355,0.145308,34.692,-762.078973,-762.069454,-762.068509,-762.114252,9
149907,NCc1scc(Cl)c1N,-2.5664,96.13,-0.19547,-0.00881,0.18666,0.120556,34.301,-1162.529803,-1162.520597,-1162.519653,-1162.564374,9
149908,NCc1scc(N)c1Cl,-0.0368,95.48,-0.20244,-0.01039,0.19205,0.119741,35.044,-1162.524235,-1162.514593,-1162.513649,-1162.559699,9
149909,NCc1scc(N)c1N,0.1888,91.92,-0.17881,0.01308,0.19189,0.14648,36.528,-758.260619,-758.250973,-758.250029,-758.294907,9
149910,NCc1scc(N)c1O,-1.9698,87.44,-0.20331,0.00065,0.20396,0.133731,35.239,-778.135834,-778.126178,-778.125234,-778.170999,9
149911,NCc1scc(O)c1N,0.1592,87.57,-0.18241,0.01057,0.19298,0.134256,35.332,-778.141109,-778.131796,-778.130852,-778.175081,9
149912,C=Cc1ncsc1CN,1.785,96.62,-0.2158,-0.02926,0.18654,0.133944,32.949,-741.007119,-740.998117,-740.997172,-741.041597,9
149913,C#Cc1ncsc1CN,-1.2521,91.83,-0.23132,-0.03782,0.1935,0.109475,32.447,-739.771978,-739.763019,-739.762075,-739.806764,9
149914,NCc1scnc1CO,-3.2744,85.55,-0.2378,-0.02859,0.20921,0.133963,33.359,-778.136586,-778.127316,-778.126371,-778.171828,9
149915,NCc1sc(N)cc1Cl,-2.2968,97.09,-0.19906,-0.00572,0.19334,0.119412,35.234,-1162.521102,-1162.511251,-1162.510307,-1162.557118,9
149916,NCc1sc(N)cc1N,-0.0086,93.4,-0.16641,0.02018,0.18659,0.146494,36.531,-758.260364,-758.250687,-758.249743,-758.294732,9
149917,NCc1sc(N)cc1O,-2.2833,88.74,-0.18098,0.01003,0.19101,0.132878,36.348,-778.132429,-778.122353,-778.121409,-778.167952,9
149918,NCc1sc(O)cc1N,1.0443,88.25,-0.17562,0.00851,0.18413,0.133839,35.561,-778.13657,-778.126957,-778.126013,-778.171126,9
149919,N#Cc1snc2c1CC2,-3.8415,88.76,-0.2727,-0.0806,0.1921,0.087822,27.232,-738.592272,-738.584957,-738.584013,-738.624637,9
149920,NCc1snc2c1CC2,0.8126,91.86,-0.23641,-0.02296,0.21345,0.134785,31.429,-740.971686,-740.96332,-740.962375,-741.005203,9
149921,N#Cc1snc2c1NC2,-5.1443,86.38,-0.22857,-0.06178,0.16679,0.075667,25.687,-754.623016,-754.61602,-754.615076,-754.65512,9
149922,NCc1snc2c1NC2,0.4022,88.59,-0.21375,-0.02122,0.19253,0.12351,30.859,-757.003458,-756.995223,-756.994279,-757.036839,9
149923,NCc1snc2c1OC2,0.686,83.98,-0.22458,-0.02669,0.19789,0.111002,29.951,-776.876658,-776.868563,-776.867619,-776.909987,9
149924,N#Cc1snc2c1CN2,4.7926,84.89,-0.23027,-0.06885,0.16142,0.075783,25.59,-754.627461,-754.620497,-754.619553,-754.659515,9
149925,NCc1snc2c1CN2,0.9459,88.17,-0.21335,-0.01592,0.19743,0.123592,30.914,-757.010626,-757.002403,-757.001459,-757.043927,9
149926,NCc1snc2c1CO2,2.6627,83.03,-0.22757,-0.02266,0.20491,0.111241,29.809,-776.886818,-776.878776,-776.877832,-776.920036,9
149927,C=Cc1cnsc1CN,0.0227,96.34,-0.22438,-0.03194,0.19244,0.13378,32.966,-741.003081,-740.994008,-740.993064,-741.037889,9
149928,C#Cc1cnsc1CN,0.5824,91.93,-0.23434,-0.03666,0.19768,0.109775,32.28,-739.774653,-739.765872,-739.764928,-739.808688,9
149929,NCc1sncc1CO,-0.9063,84.88,-0.24309,-0.02923,0.21386,0.133793,33.447,-778.130507,-778.121156,-778.120212,-778.165802,9
149930,C=Cc1nnsc1CN,1.7242,93.1,-0.23281,-0.04791,0.1849,0.121413,32.324,-757.033307,-757.024353,-757.023409,-757.067804,9
149931,C#Cc1nnsc1CN,-0.8463,88.51,-0.24564,-0.05614,0.1895,0.097242,31.652,-755.800236,-755.791497,-755.790552,-755.83438,9
149932,NCCc1cc(Cl)c[nH]1,-3.0366,87.93,-0.20548,0.0327,0.23818,0.147065,33.727,-803.621302,-803.611987,-803.611043,-803.656875,9
149933,NCCc1cc(Cl)co1,1.8288,84.01,-0.22285,0.0077,0.23055,0.134517,32.285,-823.489246,-823.48022,-823.479275,-823.524565,9
149934,NCCc1cc(Cl)cs1,-2.1917,99.07,-0.22995,-0.01849,0.21146,0.131263,34.116,-1146.473092,-1146.463585,-1146.46264,-1146.509416,9
149935,NCCc1ccc(N)s1,0.6187,95.41,-0.18525,0.01109,0.19634,0.15736,36.248,-742.203506,-742.193584,-742.19264,-742.239211,9
149936,NCCc1ccc(O)s1,-0.6793,90.27,-0.19797,0.00609,0.20406,0.144417,33.375,-762.07954,-762.070381,-762.069436,-762.114595,9
149937,NCCc1cc(N)cs1,0.6456,94.73,-0.19103,0.00469,0.19572,0.157452,36.204,-742.207491,-742.197665,-742.196721,-742.24342,9
149938,NCCc1cc(N)ns1,-0.9543,90.3,-0.20975,-0.01097,0.19878,0.14621,34.827,-758.269167,-758.259654,-758.25871,-758.304853,9
149939,[NH]C1=[SH]NC(CCN)=C1,-3.2081,94.28,-0.20373,-0.02082,0.18291,0.145391,34.862,-758.240029,-758.230488,-758.229544,-758.275633,9
149940,NCCc1cc(O)cs1,0.2762,90.1,-0.20683,-0.00087,0.20596,0.144979,35.056,-762.085279,-762.075731,-762.074787,-762.120969,9
149941,NCCC1=[SH]NC(=O)[CH]1,-3.996,87.59,-0.21742,-0.02826,0.18916,0.133246,33.89,-778.146878,-778.137395,-778.13645,-778.182719,9
149942,NCCc1cc(O)sn1,0.5406,85.84,-0.23541,-0.01059,0.22482,0.133315,33.836,-778.137782,-778.128439,-778.127495,-778.173332,9
149943,NCCc1cc(=O)s[nH]1,-5.2258,88.46,-0.21935,-0.02902,0.19033,0.133164,34.22,-778.145683,-778.13612,-778.135176,-778.181766,9
149944,NCCc1ccsc1N,0.98,93.91,-0.18533,0.01069,0.19602,0.157111,34.279,-742.202468,-742.193431,-742.192487,-742.236554,9
149945,NCCc1ccsc1O,-0.4347,89.63,-0.20604,0.0012,0.20724,0.144602,35.288,-762.080731,-762.070953,-762.070009,-762.116671,9
149946,NCCC1CN1C(N)=S,4.444,96.18,-0.20462,-0.01637,0.18825,0.168836,37.369,-759.427563,-759.41713,-759.416186,-759.464474,9
149947,NCCc1cnc(N)s1,0.1198,91.08,-0.20185,0.00216,0.20401,0.146187,35.035,-758.269852,-758.260235,-758.259291,-758.305321,9
149948,NCCC1=[SH]C(=O)N[CH]1,-4.0017,86.25,-0.21113,0.00725,0.21838,0.13405,33.693,-778.165651,-778.156317,-778.155373,-778.200943,9
149949,NCC=C1CNC(=S)N1,-6.0115,100.97,-0.20463,-0.01397,0.19066,0.147323,34.175,-758.27192,-758.262409,-758.261465,-758.307545,9
149950,NCCC1CNC(=S)N1,-6.1596,95.45,-0.1992,0.00487,0.20407,0.171548,35.119,-759.469247,-759.459608,-759.458664,-759.504804,9
149951,NCCc1c[nH]cc1Cl,-0.2649,85.85,-0.2099,0.03647,0.24637,0.147073,33.784,-803.618262,-803.608928,-803.607984,-803.654251,9
149952,[NH]C1=[SH]C(CCN)=CN1,-3.0404,92.2,-0.18941,0.0118,0.20121,0.145849,35.06,-758.258707,-758.249069,-758.248125,-758.294272,9
149953,NCCC1=[SH]C(=O)N[CH]1,-4.0017,86.25,-0.21113,0.00725,0.21838,0.13405,33.693,-778.165651,-778.156317,-778.155373,-778.200943,9
149954,[NH]C1=[SH]NC=C1CCN,0.1101,91.99,-0.20432,-0.01872,0.1856,0.145724,34.614,-758.236629,-758.227209,-758.226265,-758.271781,9
149955,NC=Cc1c[nH]sc1=O,-2.2532,94.42,-0.1863,-0.03047,0.15583,0.110075,32.554,-776.948193,-776.939376,-776.938432,-776.982357,9
149956,C=C(N)c1c[nH]sc1=O,-1.1743,88.02,-0.19283,-0.04195,0.15088,0.109942,32.71,-776.949705,-776.941131,-776.940186,-776.98318,9
149957,NCCc1c[nH]sc1=O,1.2646,87.19,-0.21969,-0.02941,0.19028,0.133461,33.906,-778.141181,-778.131753,-778.130809,-778.176712,9
149958,NCCC1CNS1(=O)=O,3.3419,78.38,-0.24752,0.04575,0.29327,0.156014,35.38,-816.400575,-816.390776,-816.389832,-816.436297,9
149959,NCCc1cnsc1O,1.107,85.0,-0.23078,-0.01477,0.21601,0.133483,33.825,-778.134162,-778.124707,-778.123763,-778.169623,9
149960,NCCc1cocc1Cl,-1.4083,81.42,-0.22768,0.0099,0.23758,0.134685,32.232,-823.484416,-823.47543,-823.474486,-823.519665,9
149961,NCCC1COS1(=O)=O,-5.1109,74.45,-0.25396,0.02359,0.27755,0.143787,34.185,-836.28679,-836.277144,-836.2762,-836.322691,9
149962,NCCc1cscc1Cl,0.9979,97.17,-0.23478,-0.01572,0.21906,0.131282,34.063,-1146.471841,-1146.462438,-1146.461494,-1146.507616,9
149963,NCCc1cscc1N,1.0241,93.44,-0.19447,0.00799,0.20246,0.157587,36.042,-742.206475,-742.196815,-742.19587,-742.241645,9
149964,NCCc1cscc1O,-0.1477,89.2,-0.21047,0.00283,0.2133,0.145,35.007,-762.084514,-762.075039,-762.074094,-762.119739,9
149965,NCCc1csc(N)c1,0.2281,94.56,-0.18929,0.01404,0.20333,0.157108,36.407,-742.204202,-742.194278,-742.193334,-742.240096,9
149966,NCCc1csc(N)n1,-1.0058,91.08,-0.20424,0.00256,0.2068,0.145906,35.22,-758.274042,-758.264474,-758.26353,-758.309336,9
149967,[NH]C1=[SH]C=C(CCN)N1,-4.8544,91.33,-0.18865,0.01908,0.20773,0.145241,35.277,-758.256042,-758.246333,-758.245389,-758.291979,9
149968,NCCc1csc(O)c1,-1.1252,89.54,-0.20304,0.01124,0.21428,0.144679,35.222,-762.080175,-762.070567,-762.069623,-762.115615,9
149969,NCCc1csc(=O)[nH]1,-5.0685,85.99,-0.21013,0.00992,0.22005,0.133878,33.712,-778.16799,-778.158659,-778.157714,-778.203509,9
149970,NCCc1csc(=O)[nH]1,-5.0685,85.99,-0.21013,0.00992,0.22005,0.133878,33.712,-778.16799,-778.158659,-778.157714,-778.203509,9
149971,NCCc1csnc1N,2.9632,89.21,-0.21052,-0.00888,0.20164,0.146224,34.689,-758.267558,-758.258185,-758.257241,-758.302544,9
149972,NCCc1cs[nH]c1=O,-0.1021,86.3,-0.21603,-0.02509,0.19094,0.13313,33.896,-778.146579,-778.137022,-778.136078,-778.182477,9
149973,NCCC1CS(=O)(=O)N1,5.361,77.89,-0.24943,0.05064,0.30007,0.155748,35.449,-816.401209,-816.391516,-816.390572,-816.436826,9
149974,NCCC1CS(=O)(=O)O1,-5.397,74.43,-0.25325,0.02849,0.28174,0.143525,34.246,-836.289441,-836.279913,-836.278968,-836.325431,9
149975,NCCc1ncc(N)s1,1.5689,91.86,-0.20127,-0.00519,0.19608,0.145676,35.194,-758.26312,-758.253306,-758.252362,-758.29982,9
149976,NCCc1ncc(O)s1,0.3307,86.88,-0.21674,-0.01301,0.20373,0.132787,34.34,-778.137807,-778.127958,-778.127014,-778.175605,9
149977,NCCc1nc(N)cs1,0.6511,90.71,-0.19744,-0.01047,0.18697,0.145932,35.109,-758.271949,-758.262331,-758.261387,-758.307824,9
149978,NCCc1nc(O)cs1,0.8183,86.17,-0.21625,-0.01725,0.199,0.13353,33.827,-778.147242,-778.137922,-778.136978,-778.18285,9
149979,NCCc1ncsc1N,-0.3784,90.46,-0.19889,-0.00767,0.19122,0.145449,33.237,-758.26061,-758.251683,-758.250738,-758.294789,9
149980,NCCc1ncsc1O,-1.3623,86.23,-0.22271,-0.01828,0.20443,0.133051,34.129,-778.136885,-778.127323,-778.126379,-778.172464,9
149981,C=C(N)c1[nH]ccc1Cl,2.3779,89.06,-0.19536,-0.00381,0.19155,0.123831,32.035,-802.427789,-802.419435,-802.41849,-802.461255,9
149982,NCCc1[nH]ccc1Cl,-1.2228,86.49,-0.20462,0.03342,0.23804,0.147173,33.657,-803.621874,-803.612586,-803.611642,-803.657617,9
149983,NC=Cc1[nH]ncc1Cl,5.5892,91.06,-0.18702,-0.00975,0.17727,0.11123,28.161,-818.469994,-818.462386,-818.461442,-818.503022,9
149984,NCCc1[nH]ncc1Cl,-2.5513,81.92,-0.23325,0.01171,0.24496,0.136011,32.137,-819.662816,-819.653761,-819.652817,-819.698494,9
149985,NC=Cc1nocc1Cl,2.8393,84.58,-0.19992,-0.02057,0.17935,0.098304,28.878,-838.319644,-838.31154,-838.310596,-838.3537,9
149986,NCCc1nocc1Cl,0.4637,77.86,-0.24328,-0.02143,0.22185,0.122784,31.191,-839.510792,-839.501997,-839.501053,-839.545761,9
149987,NC=Cc1nscc1Cl,-2.7923,102.43,-0.19171,-0.03173,0.15998,0.095382,30.505,-1161.335289,-1161.326823,-1161.325878,-1161.369812,9
149988,NCCc1nscc1Cl,-0.3659,93.24,-0.23643,-0.03656,0.19987,0.119495,32.946,-1162.525087,-1162.515846,-1162.514902,-1162.560842,9
149989,NCCc1nscc1N,-0.2676,89.62,-0.20741,-0.01302,0.19439,0.145774,34.978,-758.261202,-758.251686,-758.250742,-758.296389,9
149990,NC=Cc1nscc1O,-1.6808,94.89,-0.17818,-0.01808,0.1601,0.109084,31.524,-776.947164,-776.938614,-776.93767,-776.981013,9
149991,NCCc1nscc1O,-0.4812,85.72,-0.2249,-0.02132,0.20358,0.133396,33.844,-778.137984,-778.128702,-778.127757,-778.173127,9
149992,C=C(N)c1occc1Cl,0.7198,85.26,-0.19672,-0.02251,0.17421,0.110753,31.296,-822.292396,-822.28408,-822.283136,-822.326392,9
149993,NCCc1occc1Cl,0.7504,82.89,-0.22049,0.00794,0.22843,0.134588,32.244,-823.489337,-823.480328,-823.479384,-823.524742,9
149994,NCCc1oncc1Cl,1.6045,79.09,-0.24496,-0.02162,0.22334,0.122737,31.145,-839.512981,-839.504117,-839.503173,-839.548448,9
149995,C=C(N)c1sccc1Cl,0.5303,99.73,-0.20771,-0.03454,0.17317,0.107645,32.829,-1145.276407,-1145.267723,-1145.266779,-1145.310634,9
149996,NCCc1sccc1Cl,0.017,97.36,-0.22847,-0.01754,0.21093,0.131411,34.048,-1146.472945,-1146.463487,-1146.462543,-1146.508942,9
149997,NCCc1sccc1N,0.56,93.51,-0.18972,0.00353,0.19325,0.157487,36.131,-742.206302,-742.196478,-742.195534,-742.242014,9
149998,C=C(N)c1sccc1O,1.4206,92.72,-0.18883,-0.02019,0.16864,0.121337,33.79,-760.890038,-760.881281,-760.880337,-760.923605,9
149999,NCCc1sccc1O,-1.1326,89.49,-0.20335,-0.00243,0.20092,0.144842,35.146,-762.084094,-762.074416,-762.073472,-762.119871,9
150000,NCCc1scnc1N,1.6396,89.51,-0.19782,-0.0148,0.18302,0.146095,34.862,-758.267478,-758.257897,-758.256952,-758.303103,9
150001,NCCc1scnc1O,0.2311,85.6,-0.2131,-0.02245,0.19065,0.133785,33.551,-778.148127,-778.138843,-778.137899,-778.183676,9
150002,NCCc1sncc1Cl,2.2112,92.8,-0.24558,-0.03858,0.207,0.119862,32.804,-1162.523521,-1162.514228,-1162.513284,-1162.55957,9
150003,NCCc1sncc1N,2.084,89.87,-0.20558,-0.01644,0.18914,0.145841,34.88,-758.257603,-758.247947,-758.247002,-758.293653,9
150004,NCCc1sncc1O,1.2563,84.96,-0.22367,-0.02379,0.19988,0.13335,33.838,-778.13508,-778.12561,-778.124666,-778.170817,9
150005,N#CC=Cc1cccs1,5.4165,106.18,-0.23391,-0.07923,0.15468,0.098769,29.274,-722.579194,-722.571096,-722.570151,-722.613068,9
150006,N#CC#Cc1cccs1,-6.0392,106.68,-0.24538,-0.07884,0.16654,0.075707,27.873,-721.352085,-721.344374,-721.34343,-721.385503,9
150007,N#CCCc1cccs1,3.6528,90.18,-0.23868,-0.02075,0.21793,0.12207,28.999,-723.776847,-723.769105,-723.768161,-723.810213,9
150008,C=CC(N)c1cccs1,0.0802,95.29,-0.22266,-0.01048,0.21218,0.145341,33.713,-724.942015,-724.933025,-724.932081,-724.977158,9
150009,C#CC(N)c1cccs1,0.1563,91.35,-0.22638,-0.01185,0.21453,0.121164,33.167,-723.707689,-723.698818,-723.697873,-723.742297,9
150010,NCC=Cc1cccs1,-0.2827,105.01,-0.20726,-0.03504,0.17222,0.145257,33.686,-724.950985,-724.941713,-724.940769,-724.986465,9
150011,C=C(CN)c1cccs1,0.0745,98.95,-0.21078,-0.02706,0.18372,0.145493,33.723,-724.949598,-724.940663,-724.939719,-724.984076,9
150012,NCC#Cc1cccs1,-0.4341,103.97,-0.21501,-0.03318,0.18183,0.122091,32.415,-723.724646,-723.715603,-723.714659,-723.760408,9
150013,NCCCc1cccs1,1.0065,96.32,-0.22047,-0.00305,0.21742,0.169067,35.142,-726.153761,-726.144114,-726.14317,-726.190005,9
150014,N#CC=Cc1ccns1,2.3853,98.89,-0.26015,-0.09732,0.16283,0.087152,28.082,-738.627409,-738.619467,-738.618523,-738.661287,9
150015,N#CC#Cc1ccns1,-3.2884,100.33,-0.27215,-0.09831,0.17384,0.064018,26.734,-737.399823,-737.392277,-737.391333,-737.433162,9
150016,N#CCCc1ccns1,1.2255,85.47,-0.26968,-0.04242,0.22726,0.110514,27.764,-739.827852,-739.820295,-739.819351,-739.861139,9
150017,C=CC(N)c1ccns1,2.5544,90.31,-0.25086,-0.03042,0.22044,0.133807,32.469,-740.993938,-740.985127,-740.984183,-741.028885,9
150018,C#CC(N)c1ccns1,-2.4943,86.49,-0.25606,-0.03272,0.22334,0.109625,31.904,-739.759019,-739.750321,-739.749377,-739.793635,9
150019,NCC=Cc1ccns1,-2.7117,98.99,-0.23205,-0.05345,0.1786,0.133683,32.478,-741.0021,-740.992981,-740.992037,-741.037641,9
150020,C=C(CN)c1ccns1,2.8944,93.1,-0.23523,-0.05021,0.18502,0.133999,32.501,-741.0018,-740.993007,-740.992062,-741.036617,9
150021,NCC#Cc1ccns1,-2.9547,98.37,-0.23759,-0.05163,0.18596,0.110488,31.204,-739.775588,-739.76669,-739.765746,-739.811813,9
150022,NCCCc1ccns1,2.7968,92.03,-0.23963,-0.02492,0.21471,0.157526,33.874,-742.206957,-742.197468,-742.196524,-742.243568,9
150023,N#CC=Cc1ccsc1,4.9409,103.02,-0.23868,-0.07353,0.16515,0.098672,29.314,-722.578065,-722.569933,-722.568989,-722.612217,9
150024,N#CC#Cc1ccsc1,-5.4467,103.88,-0.25064,-0.06914,0.1815,0.075603,27.964,-721.351663,-721.343934,-721.34299,-721.385115,9
150025,N#CCCc1ccsc1,-3.4704,89.99,-0.24433,-0.01749,0.22684,0.122107,30.989,-723.777503,-723.768954,-723.76801,-723.812277,9
150026,C=CC(N)c1ccsc1,-0.6578,94.67,-0.22575,-0.00691,0.21884,0.145327,33.693,-724.942531,-724.933622,-724.932677,-724.977195,9
150027,C#CC(N)c1ccsc1,-0.8423,91.09,-0.23036,-0.00795,0.22241,0.121143,33.167,-723.709149,-723.700335,-723.699391,-723.743588,9
150028,NCC=Cc1ccsc1,1.0958,104.0,-0.21229,-0.02041,0.19188,0.145301,33.697,-724.949618,-724.940372,-724.939428,-724.985056,9
150029,C=C(CN)c1ccsc1,0.4806,97.99,-0.21562,-0.01925,0.19637,0.145717,33.672,-724.949065,-724.940193,-724.939249,-724.983603,9
150030,NCC#Cc1ccsc1,0.8827,101.89,-0.21901,-0.02315,0.19586,0.122027,32.456,-723.723613,-723.714537,-723.713593,-723.760058,9
150031,NCCCc1ccsc1,-1.2016,96.05,-0.22596,-0.00096,0.225,0.168894,35.173,-726.153986,-726.144348,-726.143404,-726.190268,9
150032,N#CC=Cc1ccsn1,5.3779,97.95,-0.25349,-0.0855,0.16799,0.087135,28.04,-738.630692,-738.622876,-738.621931,-738.66421,9
150033,N#CC#Cc1ccsn1,5.4183,98.92,-0.26777,-0.08609,0.18168,0.063839,26.757,-737.397785,-737.390269,-737.389325,-737.431087,9
150034,N#CCCc1ccsn1,-4.7263,85.91,-0.26513,-0.03944,0.22569,0.110334,29.847,-739.833635,-739.825254,-739.82431,-739.868446,9
150035,C=CC(N)c1ccsn1,-0.6729,91.22,-0.24417,-0.02813,0.21604,0.133724,32.568,-740.997744,-740.989,-740.988056,-741.032404,9
150036,C#CC(N)c1ccsn1,-0.0617,86.58,-0.2403,-0.03424,0.20606,0.109367,31.997,-739.762097,-739.753454,-739.75251,-739.797046,9
150037,NCC=Cc1ccsn1,1.4023,99.17,-0.22738,-0.03769,0.18969,0.133603,32.545,-741.002716,-740.993655,-740.992711,-741.038051,9
150038,C=C(CN)c1ccsn1,0.3769,93.96,-0.22912,-0.03696,0.19216,0.13391,32.577,-741.00411,-740.995372,-740.994428,-741.03873,9
150039,NCC#Cc1ccsn1,0.9625,97.64,-0.23384,-0.04217,0.19167,0.110305,31.247,-739.773203,-739.764324,-739.76338,-739.8096,9
150040,NCCCc1ccsn1,-0.8012,92.6,-0.23479,-0.02428,0.21051,0.157402,33.943,-742.209039,-742.199625,-742.198681,-742.24523,9
150041,N#CC=Cc1cncs1,-3.9037,99.59,-0.24873,-0.08996,0.15877,0.087164,28.165,-738.63132,-738.623312,-738.622368,-738.665519,9
150042,N#CC#Cc1cncs1,4.3128,100.81,-0.26111,-0.0906,0.17051,0.064096,26.783,-737.404273,-737.396706,-737.395762,-737.437646,9
150043,N#CCCc1cncs1,-2.6611,85.8,-0.25818,-0.03786,0.22032,0.110712,29.796,-739.83127,-739.822826,-739.821882,-739.866411,9
150044,C=CC(N)c1cncs1,-1.7751,90.59,-0.24246,-0.02435,0.21811,0.133971,32.451,-740.998669,-740.989907,-740.988963,-741.033285,9
150045,C#CC(N)c1cncs1,1.5078,86.65,-0.24308,-0.02695,0.21613,0.109694,32.01,-739.762093,-739.753387,-739.752443,-739.796586,9
150046,NCC=Cc1cncs1,-2.1365,99.71,-0.22214,-0.04696,0.17518,0.133811,32.514,-741.005807,-740.996723,-740.995778,-741.04112,9
150047,C=C(CN)c1cncs1,1.4365,93.66,-0.22525,-0.04442,0.18083,0.134146,32.553,-741.005247,-740.996466,-740.995522,-741.039877,9
150048,NCC#Cc1cncs1,-2.064,98.81,-0.23011,-0.04644,0.18367,0.110531,31.269,-739.779023,-739.770098,-739.769153,-739.815839,9
150049,NCCCc1cncs1,1.7881,92.03,-0.23743,-0.02029,0.21714,0.157645,33.957,-742.20921,-742.199746,-742.198802,-742.245253,9
150050,N#CC=Cc1cnns1,0.5989,94.25,-0.27414,-0.11226,0.16188,0.074591,27.553,-754.652693,-754.644712,-754.643768,-754.687153,9
150051,N#CC#Cc1cnns1,1.2576,96.33,-0.28481,-0.11558,0.16923,0.051535,26.159,-753.424744,-753.41725,-753.416305,-753.458057,9
150052,N#CCCc1cnns1,0.0559,82.11,-0.27091,-0.06861,0.2023,0.098132,29.217,-755.855073,-755.846659,-755.845715,-755.89036,9
150053,C=CC(N)c1cnns1,-4.1782,86.65,-0.2528,-0.05217,0.20063,0.121468,31.822,-757.023157,-757.014449,-757.013504,-757.057762,9
150054,C#CC(N)c1cnns1,-4.2837,83.15,-0.25411,-0.05468,0.19943,0.097262,31.246,-755.787836,-755.77922,-755.778276,-755.822294,9
150055,NCC=Cc1cnns1,-4.8874,95.3,-0.24479,-0.07187,0.17292,0.121247,31.948,-757.030351,-757.021267,-757.020323,-757.065797,9
150056,C=C(CN)c1cnns1,4.352,89.61,-0.25002,-0.06991,0.18011,0.121613,31.924,-757.029828,-757.02109,-757.020146,-757.064537,9
150057,NCC#Cc1cnns1,-5.016,94.81,-0.24877,-0.07134,0.17743,0.098059,30.634,-755.802904,-755.79408,-755.793136,-755.838662,9
150058,NCCCc1cnns1,4.4983,88.35,-0.24597,-0.05063,0.19534,0.145133,33.355,-758.234681,-758.225258,-758.224314,-758.270799,9
150059,N#CC=Cc1cnsc1,2.8796,97.95,-0.2538,-0.08531,0.16849,0.087073,28.082,-738.627644,-738.619729,-738.618784,-738.661496,9
150060,N#CC#Cc1cnsc1,-3.5754,98.91,-0.26563,-0.08198,0.18365,0.063921,26.771,-737.400408,-737.392862,-737.391917,-737.433753,9
150061,N#CCCc1cnsc1,1.4476,85.4,-0.26406,-0.04027,0.22379,0.110471,29.756,-739.827473,-739.819073,-739.818129,-739.862445,9
150062,C=CC(N)c1cnsc1,-2.5031,90.03,-0.24588,-0.02883,0.21705,0.133808,32.409,-740.99374,-740.985009,-740.984065,-741.028428,9
150063,C#CC(N)c1cnsc1,2.0692,87.12,-0.24979,-0.03044,0.21935,0.109491,31.967,-739.759807,-739.751132,-739.750188,-739.794344,9
150064,NCC=Cc1cnsc1,2.533,98.95,-0.22553,-0.03539,0.19014,0.133667,32.487,-741.000192,-740.99109,-740.990146,-741.035749,9
150065,C=C(CN)c1cnsc1,2.4567,93.33,-0.22866,-0.03514,0.19352,0.13405,32.459,-741.000173,-740.99146,-740.990515,-741.03473,9
150066,NCC#Cc1cnsc1,2.5828,97.22,-0.23252,-0.04083,0.19169,0.110418,31.234,-739.774367,-739.765491,-739.764547,-739.810384,9
150067,NCCCc1cnsc1,-3.3264,91.5,-0.23971,-0.02352,0.21619,0.157363,33.906,-742.205305,-742.195853,-742.194909,-742.241585,9
150068,N#CC=Cc1cnsn1,3.1318,93.27,-0.26543,-0.10069,0.16474,0.075541,26.858,-754.681717,-754.674075,-754.673131,-754.715133,9
150069,N#CC#Cc1cnsn1,-3.4099,94.34,-0.2796,-0.10259,0.17701,0.052256,25.562,-753.448295,-753.440968,-753.440024,-753.481467,9
150070,N#CCCc1cnsn1,2.524,81.22,-0.27808,-0.06494,0.21314,0.098766,28.645,-755.884815,-755.876598,-755.875654,-755.919636,9
150071,C=CC(N)c1cnsn1,-2.1619,86.58,-0.25347,-0.05116,0.20231,0.122133,31.391,-757.0499,-757.041321,-757.040377,-757.084468,9
150072,C#CC(N)c1cnsn1,-2.1288,82.87,-0.25751,-0.05344,0.20407,0.097837,30.875,-755.815215,-755.806692,-755.805748,-755.849793,9
150073,NCC=Cc1cnsn1,3.0055,94.45,-0.23781,-0.05637,0.18144,0.12204,31.357,-757.055261,-757.046359,-757.045414,-757.090622,9
150074,C=C(CN)c1cnsn1,1.7908,89.42,-0.23963,-0.05661,0.18302,0.122345,31.387,-757.05688,-757.048312,-757.047368,-757.091399,9
150075,NCC#Cc1cnsn1,2.8442,93.17,-0.24357,-0.06278,0.18079,0.098745,30.042,-755.825857,-755.817172,-755.816228,-755.862103,9
150076,NCCCc1cnsn1,-2.3741,88.0,-0.23932,-0.05002,0.1893,0.145814,32.747,-758.2618,-758.252529,-758.251584,-758.29826,9
150077,N#CC=Cc1cscn1,-5.2486,98.37,-0.24744,-0.08077,0.16667,0.087025,28.215,-738.633536,-738.625598,-738.624653,-738.66743,9
150078,N#CC#Cc1cscn1,5.8366,99.28,-0.25976,-0.07772,0.18204,0.06393,26.82,-737.402963,-737.39542,-737.394476,-737.436294,9
150079,N#CCCc1cscn1,3.9228,85.95,-0.25737,-0.03549,0.22188,0.110474,29.884,-739.834608,-739.826231,-739.825287,-739.869258,9
150080,C=CC(N)c1cscn1,-0.1118,90.71,-0.23694,-0.02263,0.21431,0.13383,32.568,-741.000774,-740.992056,-740.991111,-741.03516,9
150081,C#CC(N)c1cscn1,-0.1128,86.99,-0.24293,-0.02903,0.2139,0.109369,30.091,-739.765181,-739.757343,-739.756399,-739.798004,9
150082,NCC=Cc1cscn1,0.0108,100.42,-0.21809,-0.02957,0.18852,0.134061,32.372,-741.009788,-741.000921,-740.999977,-741.044586,9
150083,C=C(CN)c1cscn1,0.0099,94.41,-0.22121,-0.0289,0.19231,0.134141,32.506,-741.007218,-740.998543,-740.997599,-741.041356,9
150084,NCC#Cc1cscn1,0.4445,97.71,-0.22787,-0.03546,0.19241,0.110404,31.301,-739.777234,-739.76835,-739.767406,-739.813402,9
150085,NCCCc1cscn1,-0.9333,92.07,-0.23513,-0.01881,0.21632,0.157304,34.059,-742.212049,-742.202595,-742.201651,-742.24808,9
150086,N#CC=Cc1csnn1,3.0897,94.43,-0.26432,-0.09596,0.16836,0.074453,27.644,-754.656178,-754.648297,-754.647353,-754.689922,9
150087,N#CC#Cc1csnn1,3.835,95.67,-0.27667,-0.09511,0.18156,0.051283,26.275,-753.424518,-753.417009,-753.416065,-753.457829,9
150088,N#CCCc1csnn1,-1.7803,82.32,-0.27318,-0.06739,0.20579,0.097909,29.263,-755.857523,-755.849158,-755.848214,-755.892443,9
150089,C=CC(N)c1csnn1,-2.1041,86.94,-0.25215,-0.05353,0.19862,0.121313,31.914,-757.025243,-757.016548,-757.015604,-757.059852,9
150090,C#CC(N)c1csnn1,-1.9483,83.48,-0.25563,-0.05604,0.19959,0.097048,31.389,-755.790547,-755.781932,-755.780988,-755.824969,9
150091,NCC=Cc1csnn1,-1.5299,96.15,-0.23221,-0.05494,0.17727,0.121255,31.932,-757.031532,-757.022544,-757.021599,-757.06666,9
150092,C=C(CN)c1csnn1,2.1169,90.85,-0.23617,-0.05506,0.18111,0.121523,31.949,-757.031276,-757.022617,-757.021673,-757.065486,9
150093,NCC#Cc1csnn1,2.424,94.29,-0.24379,-0.06159,0.1822,0.097819,30.736,-755.801499,-755.792657,-755.791713,-755.837548,9
150094,NCCCc1csnn1,-3.2283,88.5,-0.24244,-0.05039,0.19205,0.144797,33.431,-758.236712,-758.227286,-758.226342,-758.27299,9
150095,N#CC=Cc1nccs1,-5.4628,101.78,-0.24708,-0.0916,0.15548,0.087273,28.106,-738.635874,-738.628025,-738.627081,-738.66938,9
150096,N#CC#Cc1nccs1,-5.7115,101.91,-0.26006,-0.09489,0.16517,0.06392,26.818,-737.401694,-737.394145,-737.393201,-737.43503,9
150097,N#CCCc1nccs1,-4.6007,86.33,-0.255,-0.03683,0.21817,0.110384,27.948,-739.837351,-739.829749,-739.828805,-739.870754,9
150098,C=CC(N)c1nccs1,-0.8498,91.7,-0.24078,-0.02629,0.21449,0.133379,30.83,-740.996744,-740.988678,-740.987733,-741.029891,9
150099,C#CC(N)c1nccs1,-0.3163,87.55,-0.23848,-0.02415,0.21433,0.109629,32.062,-739.767512,-739.758842,-739.757898,-739.801777,9
150100,NCC=Cc1nccs1,-0.8354,100.01,-0.22164,-0.04889,0.17275,0.133635,32.641,-741.008118,-740.998991,-740.998047,-741.043536,9
150101,C=C(CN)c1nccs1,-0.2778,94.51,-0.22313,-0.04644,0.17669,0.13386,32.724,-741.009674,-741.000823,-740.999879,-741.044595,9
150102,NCC#Cc1nccs1,0.6982,99.5,-0.22967,-0.04868,0.18099,0.11043,31.302,-739.778022,-739.769137,-739.768193,-739.814019,9
150103,NCCCc1nccs1,0.3627,92.92,-0.23318,-0.0183,0.21488,0.157448,34.053,-742.213749,-742.204212,-742.203268,-742.25117,9
150104,N#CC=Cc1ncns1,2.4697,94.39,-0.2729,-0.10932,0.16358,0.075749,26.875,-754.687421,-754.679739,-754.678795,-754.72087,9
150105,N#CC#Cc1ncns1,2.8997,95.19,-0.28651,-0.11405,0.17246,0.052329,25.644,-753.452684,-753.4453,-753.444356,-753.485945,9
150106,N#CCCc1ncns1,-2.1388,81.34,-0.28569,-0.05832,0.22737,0.098864,26.709,-755.890723,-755.883301,-755.882357,-755.924054,9
150107,C=CC(N)c1ncns1,2.1501,85.66,-0.25371,-0.04303,0.21068,0.122298,31.334,-757.055512,-757.046879,-757.045935,-757.090234,9
150108,C#CC(N)c1ncns1,-1.9939,81.6,-0.25726,-0.04561,0.21165,0.098011,30.783,-755.820685,-755.81216,-755.811216,-755.855181,9
150109,NCC=Cc1ncns1,-3.3569,93.8,-0.24456,-0.06684,0.17772,0.122145,31.404,-757.062499,-757.053525,-757.052581,-757.097984,9
150110,C=C(CN)c1ncns1,-2.3684,88.91,-0.24546,-0.06502,0.18044,0.122377,31.47,-757.064122,-757.055431,-757.054487,-757.09912,9
150111,NCC#Cc1ncns1,3.4153,93.72,-0.24959,-0.06575,0.18384,0.09896,30.056,-755.832235,-755.82355,-755.822606,-755.867864,9
150112,NCCCc1ncns1,2.6015,88.09,-0.24087,-0.03902,0.20185,0.146106,32.743,-758.268726,-758.259438,-758.258494,-758.304961,9
150113,N#CC=Cc1ncsn1,5.4412,92.62,-0.26576,-0.09483,0.17093,0.075556,26.927,-754.687787,-754.680137,-754.679192,-754.721192,9
150114,N#CC#Cc1ncsn1,5.7559,93.69,-0.28093,-0.09636,0.18457,0.052249,25.616,-753.451086,-753.44375,-753.442805,-753.48425,9
150115,N#CCCc1ncsn1,-4.9703,81.48,-0.28567,-0.05696,0.22871,0.09883,28.703,-755.892274,-755.88408,-755.883135,-755.926848,9
150116,C=CC(N)c1ncsn1,1.207,86.31,-0.23859,-0.04664,0.19195,0.121958,31.469,-757.053959,-757.045371,-757.044427,-757.088552,9
150117,C#CC(N)c1ncsn1,-1.0868,82.33,-0.24599,-0.04828,0.19771,0.097757,30.91,-755.818524,-755.81005,-755.809105,-755.852699,9
150118,NCC=Cc1ncsn1,0.6217,94.82,-0.2344,-0.04789,0.18651,0.12224,31.304,-757.0631,-757.054277,-757.053332,-757.098074,9
150119,C=C(CN)c1ncsn1,-0.6561,89.9,-0.23691,-0.048,0.18891,0.122504,31.347,-757.064076,-757.055563,-757.054619,-757.098121,9
150120,NCC#Cc1ncsn1,0.4291,92.95,-0.24112,-0.0539,0.18722,0.09871,30.113,-755.828574,-755.819888,-755.818944,-755.864259,9
150121,NCCCc1ncsn1,0.1666,88.65,-0.23444,-0.04098,0.19346,0.145918,32.792,-758.268822,-758.259594,-758.25865,-758.304742,9
150122,N#CC=Cc1nncs1,-4.0683,94.63,-0.27033,-0.10342,0.16691,0.074987,27.284,-754.662846,-754.655069,-754.654125,-754.696441,9
150123,N#CC#Cc1nncs1,-3.9053,95.6,-0.28574,-0.10775,0.17799,0.05161,25.999,-753.428382,-753.420942,-753.419998,-753.461673,9
150124,N#CCCc1nncs1,-3.7828,82.17,-0.28094,-0.05338,0.22756,0.098324,29.034,-755.867265,-755.858924,-755.857979,-755.902368,9
150125,C=CC(N)c1nncs1,2.0646,86.46,-0.25585,-0.03678,0.21907,0.121828,31.654,-757.033201,-757.02458,-757.023636,-757.067602,9
150126,C#CC(N)c1nncs1,-1.8288,83.02,-0.25949,-0.0406,0.21889,0.097488,31.132,-755.797692,-755.789115,-755.78817,-755.832153,9
150127,NCC=Cc1nncs1,-2.8254,94.46,-0.24294,-0.0607,0.18224,0.121495,31.753,-757.038543,-757.02955,-757.028605,-757.073862,9
150128,C=C(CN)c1nncs1,-0.7321,89.55,-0.24347,-0.05867,0.1848,0.121738,31.831,-757.040156,-757.031436,-757.030492,-757.074812,9
150129,NCC#Cc1nncs1,2.5169,94.21,-0.2502,-0.06129,0.18891,0.098211,30.443,-755.807535,-755.798768,-755.797824,-755.843549,9
150130,NCCCc1nncs1,0.5261,88.63,-0.23675,-0.03547,0.20128,0.145209,33.218,-758.244122,-758.234712,-758.233767,-758.280732,9
150131,NCC=CCNC(N)=S,-5.186,101.68,-0.1969,-0.00579,0.19111,0.168579,38.93,-759.447546,-759.436363,-759.435419,-759.486138,9
150132,C=C(CN)CNC(N)=S,-1.3332,97.25,-0.20262,-0.00076,0.20186,0.168471,39.212,-759.449756,-759.4388,-759.437856,-759.487875,9
150133,NCC#CCNC(N)=S,4.1577,98.17,-0.20004,0.00349,0.20353,0.144926,37.919,-758.218533,-758.207394,-758.206449,-758.258211,9
150134,NCC[CH]C=NC(N)=S,4.9068,109.19,-0.20554,-0.02515,0.18039,0.169137,38.586,-759.457043,-759.446176,-759.445231,-759.494693,9
150135,[CH2]C(CCN)=NC(N)=S,3.0397,97.88,-0.20343,-0.01824,0.18519,0.16869,38.998,-759.447676,-759.436854,-759.43591,-759.485322,9
150136,NCCCCNC(N)=S,5.5545,99.54,-0.19608,0.01064,0.20672,0.192302,40.541,-760.659512,-760.647851,-760.646907,-760.698557,9
150137,C=CC(=CN)S(N)(=O)=O,3.3913,83.31,-0.21764,-0.02447,0.19317,0.131011,37.162,-815.219152,-815.209063,-815.208119,-815.254311,9
150138,C#CC(=CN)S(N)(=O)=O,-3.7204,80.79,-0.21622,-0.01809,0.19813,0.106052,37.39,-813.991677,-813.981284,-813.98034,-814.027225,9
150139,C=CC(N)=CS(N)(=O)=O,-2.9904,87.49,-0.22591,-0.04838,0.17753,0.130763,36.931,-815.22301,-815.213024,-815.21208,-815.258473,9
150140,C=CCC(N)S(N)(=O)=O,-1.9457,81.13,-0.25787,0.00258,0.26045,0.153516,38.903,-816.408906,-816.398124,-816.39718,-816.445454,9
150141,C#CCC(N)S(N)(=O)=O,-1.9913,77.17,-0.26002,0.03228,0.2923,0.129633,38.122,-815.180551,-815.170088,-815.169144,-815.216274,9
150142,NCC=CCS(N)(=O)=O,-2.1501,83.5,-0.24001,-0.0027,0.23731,0.153541,38.595,-816.408399,-816.397422,-816.396478,-816.446075,9
150143,C=C(CN)CS(N)(=O)=O,1.2137,80.09,-0.23954,0.00206,0.2416,0.153886,38.602,-816.411115,-816.400493,-816.399549,-816.447418,9
150144,C=CC(CN)S(N)(=O)=O,1.9664,81.2,-0.24445,-0.00613,0.23832,0.153716,38.874,-816.406332,-816.395523,-816.394579,-816.442797,9
150145,C#CC(CN)S(N)(=O)=O,0.9234,77.22,-0.24686,0.01489,0.26175,0.129648,38.244,-815.173709,-815.163063,-815.162119,-815.209709,9
150146,NCC#CCS(N)(=O)=O,2.8609,80.97,-0.24597,0.01537,0.26134,0.130114,37.494,-815.178722,-815.167886,-815.166942,-815.216686,9
150147,NCCC=CS(N)(=O)=O,2.4833,83.91,-0.2462,-0.02246,0.22374,0.15388,38.451,-816.408368,-816.397482,-816.396537,-816.445659,9
150148,C=C(CCN)S(N)(=O)=O,0.4564,80.77,-0.24156,-0.01194,0.22962,0.153899,38.678,-816.404837,-816.394089,-816.393145,-816.441641,9
150149,NCCC#CS(N)(=O)=O,2.2283,82.71,-0.2514,-0.00435,0.24705,0.130601,35.32,-815.170473,-815.160558,-815.159614,-815.206414,9
150150,NCCCCS(N)(=O)=O,2.4286,82.28,-0.23938,0.05971,0.29909,0.177553,39.98,-817.619726,-817.608431,-817.607487,-817.657516,9
150151,C=CC(=CN)S(=O)(=O)O,-5.046,79.39,-0.22518,-0.03242,0.19276,0.118689,36.019,-835.105557,-835.095727,-835.094783,-835.140497,9
150152,C#CC(=CN)S(=O)(=O)O,5.5259,77.03,-0.22486,-0.02721,0.19765,0.093807,36.11,-833.877228,-833.867155,-833.866211,-833.912498,9
150153,C=CC(N)=CS(=O)(=O)O,-5.1501,83.04,-0.23576,-0.05683,0.17893,0.118436,35.78,-835.109317,-835.099568,-835.098624,-835.1446,9
150154,C=CCC(N)S(=O)(=O)O,-2.4984,77.73,-0.2619,-0.00467,0.25723,0.140816,37.987,-836.291429,-836.280731,-836.279787,-836.328146,9
150155,C#CCC(N)S(=O)(=O)O,-2.2451,73.82,-0.26258,0.02055,0.28313,0.116973,37.207,-835.062623,-835.052278,-835.051334,-835.09834,9
150156,NCC=CCS(=O)(=O)O,-4.0329,79.52,-0.24593,-0.01137,0.23456,0.141083,37.518,-836.293963,-836.283163,-836.282219,-836.331569,9
150157,C=C(CN)CS(=O)(=O)O,3.5334,76.42,-0.24941,-0.01157,0.23784,0.141584,37.354,-836.29722,-836.286881,-836.285937,-836.333199,9
150158,C=CC(CN)S(=O)(=O)O,2.79,77.42,-0.24966,-0.0129,0.23676,0.141335,37.751,-836.291903,-836.281295,-836.280351,-836.328271,9
150159,C#CC(CN)S(=O)(=O)O,2.2698,73.73,-0.25329,0.00954,0.26283,0.11727,37.02,-835.057698,-835.047283,-835.046338,-835.093603,9
150160,NCC#CCS(=O)(=O)O,4.2479,76.89,-0.25319,0.0128,0.26599,0.11773,36.285,-835.065138,-835.054542,-835.053597,-835.102949,9
150161,NCCC=CS(=O)(=O)O,4.4091,79.99,-0.25095,-0.03288,0.21807,0.141578,37.248,-836.293988,-836.283378,-836.282434,-836.331041,9
150162,C=C(CCN)S(=O)(=O)O,2.1533,77.04,-0.2468,-0.02212,0.22468,0.141571,37.453,-836.290011,-836.279523,-836.278579,-836.326629,9
150163,NCCC#CS(=O)(=O)O,4.5561,78.89,-0.25709,-0.01754,0.23955,0.118369,33.966,-835.055726,-835.046127,-835.045182,-835.091415,9
150164,NCCCCS(=O)(=O)O,3.8704,78.59,-0.24344,0.04482,0.28826,0.165057,38.92,-837.505472,-837.494343,-837.493399,-837.543249,9
150165,N#CC(=CN)S(N)(=O)=O,2.3552,74.7,-0.24528,-0.03831,0.20697,0.09608,34.99,-830.097027,-830.087083,-830.086139,-830.132391,9
150166,N#CC=C(N)S(N)(=O)=O,-3.5459,75.83,-0.24675,-0.05564,0.19111,0.095734,34.847,-830.092661,-830.082983,-830.082039,-830.127638,9
150167,NC=C(CN)S(=O)(=O)O,5.3591,75.59,-0.22287,-0.00082,0.22205,0.13164,37.07,-852.361153,-852.350973,-852.350029,-852.396638,9
150168,NCC(CN)S(=O)(=O)O,2.7122,74.32,-0.23707,0.04099,0.27806,0.154611,38.802,-853.547481,-853.536665,-853.535721,-853.5838,9
150169,NCCC(N)S(=O)(=O)O,1.32,75.27,-0.24165,0.03935,0.281,0.154005,39.174,-853.55476,-853.543759,-853.542815,-853.591601,9
150170,NC=C(C=O)S(N)(=O)=O,1.8448,73.6,-0.24468,-0.0542,0.19048,0.107709,34.601,-851.180664,-851.171099,-851.170155,-851.215442,9
150171,NC=C(CO)S(N)(=O)=O,-2.9799,75.54,-0.22453,-0.00367,0.22086,0.131296,37.545,-852.352964,-852.342656,-852.341712,-852.388591,9
150172,NC=CC(=O)S(N)(=O)=O,6.8818,79.87,-0.24379,-0.0596,0.18419,0.106752,35.878,-851.175832,-851.165538,-851.164594,-851.212031,9
150173,NC(=CC=O)S(N)(=O)=O,-2.8417,77.0,-0.24604,-0.06493,0.18111,0.106133,35.75,-851.161967,-851.15198,-851.151036,-851.197404,9
150174,NC(CCO)S(N)(=O)=O,-1.2778,74.44,-0.25819,0.05092,0.30911,0.153388,39.696,-853.542911,-853.531722,-853.530778,-853.57994,9
150175,NCC(CO)S(N)(=O)=O,1.2708,74.15,-0.25582,0.04717,0.30299,0.155059,38.302,-853.545483,-853.534964,-853.53402,-853.58132,9
150176,NCCC(O)S(N)(=O)=O,2.2286,75.11,-0.24395,0.04593,0.28988,0.153897,39.111,-853.545271,-853.534391,-853.533447,-853.581885,9
150177,NCCCOS(N)(=O)=O,2.7064,75.06,-0.24441,0.0526,0.29701,0.154168,38.019,-853.5496,-853.538698,-853.537754,-853.587421,9
150178,C=CC(N)S(=O)(=O)NO,3.496,75.21,-0.25262,-0.00779,0.24483,0.129454,37.487,-852.279763,-852.269371,-852.268427,-852.315293,9
150179,C#CC(N)S(=O)(=O)NO,-1.9754,72.52,-0.2565,-0.00126,0.25524,0.105815,36.349,-851.044193,-851.034188,-851.033243,-851.079171,9
150180,NCC=CS(=O)(=O)NO,3.8625,78.82,-0.25797,-0.04305,0.21492,0.129401,37.354,-852.274282,-852.263512,-852.262567,-852.311379,9
150181,C=C(CN)S(=O)(=O)NO,3.1584,74.51,-0.25676,-0.02847,0.22829,0.129771,37.272,-852.276771,-852.266316,-852.265372,-852.313011,9
150182,NCC#CS(=O)(=O)NO,3.8664,77.45,-0.26462,-0.02914,0.23548,0.106061,36.061,-851.031374,-851.020654,-851.01971,-851.06954,9
150183,NCCCS(=O)(=O)NO,-3.6781,76.94,-0.24943,0.02647,0.2759,0.152861,39.058,-853.484379,-853.473017,-853.472073,-853.522431,9
150184,NCCn1ccc(Cl)c1,-3.7221,87.32,-0.20928,0.03162,0.2409,0.146998,33.212,-803.6142,-803.605012,-803.604067,-803.649732,9
150185,NCCn1cc(Cl)cn1,2.4758,83.71,-0.23355,0.01062,0.24417,0.13574,31.772,-819.657341,-819.648368,-819.647424,-819.69282,9
150186,NCCn1ccc(=O)s1,-5.1773,88.82,-0.21185,-0.02408,0.18777,0.133406,33.533,-778.137292,-778.12787,-778.126926,-778.173225,9
150187,NCCN1CCNC1=S,0.0872,94.43,-0.20044,0.00644,0.20688,0.171513,34.728,-759.465544,-759.4558,-759.454856,-759.501814,9
150188,NCCN1CCS1(=O)=O,2.3343,78.88,-0.24699,0.05187,0.29886,0.15575,35.165,-816.396984,-816.387146,-816.386202,-816.433014,9
150189,[NH]C1=[SH]C=CN1CCN,0.4684,89.95,-0.19001,0.01198,0.20199,0.146042,34.291,-758.254485,-758.24514,-758.244196,-758.289767,9
150190,NCCn1ccsc1=O,1.5142,84.97,-0.21144,0.0046,0.21604,0.134204,33.002,-778.162026,-778.152912,-778.151968,-778.197165,9
150191,[NH]C1=CC=[SH]N1CCN,-1.5622,90.61,-0.18978,-0.02259,0.16719,0.145631,34.203,-758.232927,-758.223473,-758.222529,-758.26858,9
150192,NCCN1[SH]=C[CH]C1=O,-0.5751,85.31,-0.21506,-0.03055,0.18451,0.133614,33.021,-778.140265,-778.131025,-778.130081,-778.175878,9
150193,N#CCNc1cccs1,2.0578,89.13,-0.19815,-0.00075,0.1974,0.109318,29.82,-739.811661,-739.803273,-739.802329,-739.846504,9
150194,NCC(N)c1cccs1,0.8342,92.84,-0.22283,-0.00962,0.21321,0.158288,35.074,-742.200471,-742.191084,-742.19014,-742.235767,9
150195,NCCNc1cccs1,-2.0151,95.4,-0.18142,0.01567,0.19709,0.157225,35.247,-742.195022,-742.185323,-742.184379,-742.231199,9
150196,N#CCN=c1cc[nH]s1,8.0539,88.93,-0.21281,-0.03426,0.17855,0.097037,29.081,-755.849425,-755.841208,-755.840264,-755.883965,9
150197,NCC[N]C1=[SH]NC=C1,-2.1756,96.08,-0.19787,-0.0237,0.17417,0.145013,34.571,-758.226737,-758.217126,-758.216181,-758.262734,9
150198,NCC(N)c1ccns1,-1.6169,88.18,-0.23407,-0.03002,0.20405,0.146659,33.876,-758.252502,-758.243271,-758.242327,-758.28777,9
150199,N#CCNc1ccsc1,-1.9928,88.32,-0.20311,-0.00768,0.19543,0.109386,29.731,-739.814686,-739.80639,-739.805446,-739.849354,9
150200,NCC(N)c1ccsc1,-0.6045,92.55,-0.22441,-0.01,0.21441,0.158191,35.095,-742.199815,-742.190455,-742.189511,-742.235141,9
150201,NCCNc1ccsc1,2.3677,94.93,-0.18679,0.00332,0.19011,0.157632,34.977,-742.195553,-742.185995,-742.18505,-742.231345,9
150202,N#CCNc1ccsn1,2.8918,84.28,-0.22053,-0.02533,0.1952,0.098094,28.332,-755.876791,-755.868753,-755.867809,-755.911783,9
150203,NCC(N)c1ccsn1,-1.2705,88.17,-0.22519,-0.03029,0.1949,0.146619,33.862,-758.256537,-758.247393,-758.246449,-758.291509,9
150204,NCCNc1ccsn1,2.4957,91.04,-0.2031,-0.01302,0.19008,0.14623,33.66,-758.257149,-758.247822,-758.246878,-758.292749,9
150205,N#CCNc1cncs1,0.9912,85.04,-0.21426,-0.01897,0.19529,0.097881,28.621,-755.865711,-755.857515,-755.856571,-755.900433,9
150206,NCC(N)c1cncs1,-0.2668,88.31,-0.23173,-0.02701,0.20472,0.146812,33.92,-758.255252,-758.246028,-758.245084,-758.290751,9
150207,NCCNc1cncs1,-3.7058,91.34,-0.19644,-0.00351,0.19293,0.145841,34.004,-758.249941,-758.240453,-758.239509,-758.285972,9
150208,N#CCNc1cnsc1,0.0473,84.01,-0.21768,-0.03104,0.18664,0.097787,28.466,-755.864107,-755.856007,-755.855062,-755.898672,9
150209,NCC(N)c1cnsc1,1.2805,88.05,-0.23086,-0.03353,0.19733,0.146502,33.864,-758.250999,-758.241752,-758.240808,-758.287711,9
150210,NCCNc1cnsc1,3.5967,90.49,-0.20131,-0.0192,0.18211,0.146042,33.789,-758.246265,-758.23687,-758.235925,-758.281987,9
150211,N#CCNc1cscn1,2.5418,84.32,-0.21239,-0.02688,0.18551,0.097942,28.477,-755.875435,-755.86738,-755.866436,-755.909979,9
150212,NCC(N)c1cscn1,1.5709,89.1,-0.22191,-0.02747,0.19444,0.146833,33.849,-758.260334,-758.251231,-758.250287,-758.295028,9
150213,NCCNc1cscn1,1.1574,91.42,-0.1936,-0.01466,0.17894,0.146081,33.851,-758.256591,-758.247182,-758.246238,-758.292469,9
150214,N#CCNc1nccs1,2.6713,85.1,-0.2163,-0.01087,0.20543,0.098109,28.551,-755.879249,-755.871083,-755.870139,-755.914428,9
150215,NCC(N)c1nccs1,1.4604,88.7,-0.22693,-0.02443,0.2025,0.146797,33.935,-758.261241,-758.25204,-758.251096,-758.296414,9
150216,NCCNc1nccs1,-2.4202,91.23,-0.19772,0.0071,0.20482,0.145988,34.082,-758.261978,-758.252483,-758.251539,-758.297879,9
150217,N#CCN=c1[nH]ccs1,5.8701,86.79,-0.21155,-0.00979,0.20176,0.097953,30.619,-755.863963,-755.855355,-755.854411,-755.898612,9
150218,NCCN=c1[nH]ccs1,2.0002,93.24,-0.18966,0.0154,0.20506,0.145292,34.756,-758.251968,-758.242335,-758.241391,-758.287989,9
150219,C=CN(CCN)C(N)=S,5.3953,97.58,-0.19702,-0.01614,0.18088,0.168347,38.792,-759.432961,-759.421999,-759.421055,-759.471089,9
150220,C=CC(N)CNC(N)=S,4.6429,98.57,-0.20011,0.00545,0.20556,0.168089,37.272,-759.449152,-759.438795,-759.437851,-759.486098,9
150221,C#CC(N)CNC(N)=S,1.1229,93.47,-0.20477,-0.00525,0.19952,0.144239,38.505,-758.212594,-758.201913,-758.200968,-758.249863,9
150222,C=CC(CN)NC(N)=S,-0.9123,96.29,-0.20086,-0.00043,0.20043,0.167968,39.652,-759.445375,-759.434176,-759.433232,-759.483323,9
150223,C#CC(CN)NC(N)=S,4.5278,94.56,-0.20207,0.00074,0.20281,0.144182,38.753,-758.211132,-758.200209,-758.199265,-758.248507,9
150224,NCCNC(=S)N1CC1,-0.4706,95.81,-0.20412,-0.0129,0.19122,0.169332,36.406,-759.419211,-759.408933,-759.407989,-759.456135,9
150225,[CH2]C=NC(=S)NCCN,0.3813,103.17,-0.20713,-0.01535,0.19178,0.168463,38.747,-759.448616,-759.437608,-759.436663,-759.486143,9
150226,NCC(N)=CS(=O)(=O)O,4.978,76.16,-0.22375,-0.00474,0.21901,0.131047,37.162,-852.366682,-852.356435,-852.355491,-852.402685,9
150227,NCC(N)CS(=O)(=O)O,-3.4827,74.4,-0.23742,0.03857,0.27599,0.154209,38.807,-853.549213,-853.538513,-853.537569,-853.585891,9
150228,NCCNCS(=O)(=O)O,-6.0839,75.8,-0.25459,0.04852,0.30311,0.154551,37.369,-853.542832,-853.532263,-853.531319,-853.579794,9
150229,C=CS(=O)(=O)NCCN,3.2274,81.36,-0.24887,-0.02961,0.21926,0.153879,37.934,-816.395934,-816.385197,-816.384253,-816.433118,9
150230,C#CS(=O)(=O)NCCN,3.6917,78.47,-0.25237,-0.01238,0.23999,0.130041,37.269,-815.150101,-815.139427,-815.138483,-815.187314,9
150231,NCCNS(=O)(=O)CO,1.7866,75.61,-0.2455,0.05533,0.30083,0.154025,38.468,-853.533669,-853.522691,-853.521747,-853.571267,9
150232,N#CCOc1cccs1,3.0393,84.13,-0.22472,-0.01198,0.21274,0.09784,29.617,-759.682909,-759.674633,-759.673689,-759.717264,9
150233,NC(CO)c1cccs1,-0.4824,88.88,-0.22393,-0.00983,0.2141,0.145731,34.185,-762.080131,-762.070882,-762.069937,-762.115204,9
150234,NCC(O)c1cccs1,0.3298,88.9,-0.22858,-0.01204,0.21654,0.145518,34.225,-762.081562,-762.072433,-762.071489,-762.116446,9
150235,NCCOc1cccs1,-1.5233,90.4,-0.19927,0.00973,0.209,0.144818,33.995,-762.070242,-762.060767,-762.059822,-762.106276,9
150236,NC(CO)c1ccns1,1.9476,84.29,-0.2486,-0.03061,0.21799,0.134105,33.007,-778.131977,-778.122864,-778.12192,-778.167093,9
150237,NCC(O)c1ccns1,-2.1635,84.15,-0.24517,-0.03093,0.21424,0.133925,32.982,-778.133512,-778.124567,-778.123623,-778.168177,9
150238,NCCOc1ccns1,-3.5088,85.89,-0.23025,-0.00998,0.22027,0.133575,32.569,-778.124807,-778.11562,-778.114675,-778.160345,9
150239,N#CCOc1ccsc1,-3.08,83.78,-0.23337,-0.01798,0.21539,0.097898,29.561,-759.687662,-759.679458,-759.678514,-759.721822,9
150240,NC(CO)c1ccsc1,-0.0185,88.59,-0.22791,-0.00882,0.21909,0.145596,34.25,-762.080718,-762.071495,-762.070551,-762.115701,9
150241,NCC(O)c1ccsc1,-0.3275,88.6,-0.2308,-0.0126,0.2182,0.145462,34.298,-762.08108,-762.071941,-762.070996,-762.115988,9
150242,NCCOc1ccsc1,1.8917,90.1,-0.20548,-0.00326,0.20222,0.145063,33.797,-762.072062,-762.062732,-762.061788,-762.107625,9
150243,NC(CO)c1ccsn1,2.5683,84.6,-0.24831,-0.03591,0.2124,0.13436,32.558,-778.13919,-778.13041,-778.129465,-778.173825,9
150244,NCC(O)c1ccsn1,-1.742,84.75,-0.23125,-0.03784,0.19341,0.13375,33.04,-778.138215,-778.12928,-778.128335,-778.172864,9
150245,NCCOc1ccsn1,1.9282,85.81,-0.22849,-0.02197,0.20652,0.133665,32.435,-778.130183,-778.121116,-778.120172,-778.165437,9
150246,NC(CO)c1cncs1,0.9392,84.47,-0.23808,-0.02563,0.21245,0.134083,33.165,-778.134853,-778.125689,-778.124744,-778.170049,9
150247,NCC(O)c1cncs1,-0.7826,84.36,-0.23997,-0.02972,0.21025,0.134034,33.081,-778.13609,-778.127085,-778.126141,-778.171051,9
150248,NCCOc1cncs1,-3.2825,86.37,-0.21505,-0.00964,0.20541,0.133344,32.799,-778.124124,-778.114808,-778.113864,-778.160365,9
150249,NC(=CO)c1cnsc1,-1.3685,88.01,-0.20575,-0.03574,0.17001,0.110742,30.951,-776.941952,-776.933577,-776.932633,-776.976164,9
150250,NC(CO)c1cnsc1,-1.8247,84.12,-0.24297,-0.03082,0.21215,0.133931,33.046,-778.131745,-778.12265,-778.121705,-778.16691,9
150251,NCC(O)c1cnsc1,1.6393,84.13,-0.24021,-0.03408,0.20613,0.133863,33.036,-778.131668,-778.122712,-778.121768,-778.166625,9
150252,NCCOc1cnsc1,3.13,85.75,-0.22406,-0.02609,0.19797,0.133546,32.496,-778.122144,-778.113035,-778.112091,-778.157517,9
150253,NC(CO)c1cscn1,0.4256,84.71,-0.23512,-0.02396,0.21116,0.13392,33.256,-778.13837,-778.12925,-778.128305,-778.173296,9
150254,NCC(O)c1cscn1,1.8152,84.89,-0.2286,-0.03416,0.19444,0.134048,32.956,-778.141338,-778.13243,-778.131486,-778.175997,9
150255,NCCOc1cscn1,0.5816,86.34,-0.21452,-0.0224,0.19212,0.133554,32.6,-778.134338,-778.125169,-778.124225,-778.169914,9
150256,NC(CO)c1nccs1,-2.7272,85.26,-0.24432,-0.03018,0.21414,0.134524,32.644,-778.143738,-778.134887,-778.133943,-778.178629,9
150257,NCC(O)c1nccs1,2.0176,84.71,-0.23318,-0.0317,0.20148,0.133925,33.06,-778.142223,-778.133239,-778.132295,-778.177125,9
150258,NCCOc1nccs1,-1.7203,86.04,-0.22067,-0.0026,0.21807,0.133637,32.697,-778.133797,-778.124608,-778.123664,-778.169248,9
150259,NC(C=O)=CS(N)(=O)=O,0.0809,76.89,-0.23959,-0.08091,0.15868,0.106641,35.315,-851.17188,-851.162061,-851.161117,-851.207409,9
150260,NC(=CS(N)(=O)=O)CO,-1.0465,76.54,-0.23602,-0.0144,0.22162,0.130562,37.495,-852.35057,-852.340219,-852.339275,-852.386759,9
150261,NC(CO)CS(N)(=O)=O,1.2007,73.94,-0.25008,0.05148,0.30156,0.153817,39.29,-853.542236,-853.531201,-853.530257,-853.579471,9
150262,NCC(O)CS(N)(=O)=O,2.187,74.55,-0.24252,0.05531,0.29783,0.154357,38.633,-853.54773,-853.537289,-853.536344,-853.583414,9
150263,NCCOCS(N)(=O)=O,2.9127,75.9,-0.24696,0.05184,0.2988,0.15313,38.537,-853.529149,-853.517928,-853.516984,-853.567495,9
150264,C=CS(=O)(=O)OCCN,1.0607,78.52,-0.2501,-0.03767,0.21243,0.141391,36.784,-836.279028,-836.26831,-836.267366,-836.317193,9
150265,C#CS(=O)(=O)OCCN,-2.268,74.35,-0.25275,-0.024,0.22875,0.118076,35.755,-835.033734,-835.02348,-835.022536,-835.070322,9
150266,NCCOS(=O)(=O)CN,-0.8368,75.01,-0.24347,0.05512,0.29859,0.153922,38.436,-853.536182,-853.525027,-853.524083,-853.574417,9
150267,C#CC(N)=CS(N)(=O)=O,-3.5137,82.73,-0.23331,-0.04812,0.18519,0.106439,36.475,-813.983019,-813.973162,-813.972217,-814.018229,9
150268,C=CC(N)CS(N)(=O)=O,-0.9717,81.07,-0.24107,0.011,0.25207,0.153964,38.42,-816.409789,-816.399349,-816.398405,-816.44569,9
150269,C#CC(N)CS(N)(=O)=O,-1.1344,77.15,-0.24666,0.0331,0.27976,0.129808,37.863,-815.175668,-815.165347,-815.164403,-815.211324,9
150270,N#CC(N)=CS(N)(=O)=O,0.3944,76.38,-0.25695,-0.07048,0.18647,0.096014,34.442,-830.083608,-830.074098,-830.073154,-830.118706,9
150271,NC=CS(=O)(=O)C1CC1,3.3357,85.74,-0.23236,0.00115,0.23351,0.142763,36.178,-799.14701,-799.137239,-799.136295,-799.182148,9
150272,NC=CS(=O)(=O)C1CN1,4.3377,82.24,-0.23848,-0.00627,0.23221,0.131523,35.264,-815.186462,-815.176787,-815.175843,-815.221566,9
150273,NC=CS(=O)(=O)C1CO1,-5.3634,78.69,-0.24285,-0.01166,0.23119,0.118459,34.629,-835.05986,-835.050228,-835.049284,-835.095049,9
150274,C=CCS(=O)(=O)C=CN,4.0139,89.52,-0.23614,-0.00743,0.22871,0.141294,37.66,-799.155031,-799.144501,-799.143556,-799.191679,9
150275,C#CCS(=O)(=O)C=CN,-4.4018,82.75,-0.23919,-0.0053,0.23389,0.117146,37.155,-797.923014,-797.912697,-797.911753,-797.958891,9
150276,NC=CS(=O)(=O)C=CN,0.5968,88.19,-0.20849,-0.00243,0.20606,0.130699,37.954,-815.21378,-815.203358,-815.202413,-815.249635,9
150277,N#CCS(=O)(=O)C=CN,-5.4969,79.14,-0.25127,-0.01987,0.2314,0.106853,35.107,-814.028686,-814.018703,-814.017759,-814.064431,9
150278,NC=CS(=O)(=O)CC=O,6.098,79.5,-0.24814,-0.03933,0.20881,0.117185,35.907,-835.09825,-835.087966,-835.087022,-835.134788,9
150279,NC=CS(=O)(=O)CCO,3.1578,81.81,-0.23699,-0.00223,0.23476,0.141461,38.3,-836.288576,-836.277724,-836.276779,-836.325399,9
150280,NC=CS(=O)(=O)C=NO,3.4118,81.94,-0.23826,-0.0387,0.19956,0.10589,35.794,-851.094254,-851.084173,-851.083229,-851.130028,9
150281,NC=CS(=O)(=O)C(N)=O,-4.0722,76.48,-0.24023,-0.01938,0.22085,0.106831,36.277,-851.181703,-851.171464,-851.170519,-851.217607,9
150282,NC=CS(=O)(=O)N1CC1,-3.7272,81.56,-0.23437,-0.00105,0.23332,0.131131,35.185,-815.188866,-815.179254,-815.17831,-815.223972,9
150283,NCCS(=O)(=O)N1CC1,-1.4963,79.07,-0.25112,0.05899,0.31011,0.154541,36.281,-816.382177,-816.372003,-816.371059,-816.418651,9
150284,C=CNS(=O)(=O)C=CN,-3.7356,86.67,-0.21593,-0.00527,0.21066,0.130341,37.161,-815.21192,-815.201677,-815.200732,-815.247889,9
150285,C=CNS(=O)(=O)CCN,1.0461,82.84,-0.23478,0.01485,0.24963,0.153504,38.47,-816.405805,-816.394902,-816.393958,-816.44338,9
150286,NC=CS(=O)(=O)NC=O,6.2359,75.53,-0.24447,-0.01922,0.22525,0.106838,35.09,-851.176477,-851.166423,-851.165479,-851.212584,9
150287,NCCS(=O)(=O)NC=O,-3.6874,74.05,-0.26053,-0.01079,0.24974,0.130503,35.959,-852.369017,-852.358591,-852.357647,-852.405851,9
150288,C=COS(=O)(=O)C=CN,4.2016,81.38,-0.23412,-0.01208,0.22204,0.117552,36.097,-835.091861,-835.081661,-835.080716,-835.128194,9
150289,C#CC(N)=CS(=O)(=O)O,3.7713,78.67,-0.23664,-0.05043,0.18621,0.093704,35.623,-833.87526,-833.865405,-833.864461,-833.910629,9
150290,C=CC(N)CS(=O)(=O)O,1.4597,77.41,-0.24736,0.00571,0.25307,0.141449,37.373,-836.295171,-836.284857,-836.283913,-836.331176,9
150291,C#CC(N)CS(=O)(=O)O,-2.4155,73.49,-0.25437,0.02424,0.27861,0.117126,36.892,-835.06093,-835.05069,-835.049745,-835.096737,9
150292,C=COS(=O)(=O)CCN,1.7083,77.4,-0.25389,0.01546,0.26935,0.140994,37.039,-836.281262,-836.270463,-836.269519,-836.319196,9
150293,C=NOS(=O)(=O)C=CN,-4.2903,79.75,-0.24379,-0.01405,0.22974,0.105053,35.355,-851.10211,-851.092,-851.091056,-851.138117,9
150294,C=NOS(=O)(=O)CCN,0.9046,77.43,-0.25545,-0.02734,0.22811,0.128545,36.329,-852.294621,-852.283981,-852.283036,-852.331902,9
150295,[NH][CH]N1C(=S)NC2CC21,-4.5084,90.84,-0.21923,-0.03296,0.18627,0.12427,29.954,-757.054735,-757.0468,-757.045856,-757.087842,9
150296,[NH][CH]N1CC2CN2C1=S,-1.1553,91.43,-0.22447,-0.05995,0.16452,0.1241,29.091,-757.034899,-757.02707,-757.026125,-757.067987,9
150297,[NH][CH]N1Cc2cscc21,1.9331,95.15,-0.20863,-0.02234,0.18629,0.111175,29.194,-739.767839,-739.759977,-739.759033,-739.801755,9
150298,[NH][CH]N1Cc2csnc21,1.6569,90.73,-0.22472,-0.04065,0.18407,0.09974,27.957,-755.821458,-755.813826,-755.812882,-755.854787,9
150299,[NH][CH]N1Cc2nscc21,0.603,91.06,-0.22079,-0.04372,0.17707,0.099279,28.214,-755.814817,-755.807083,-755.806139,-755.849265,9
150300,[NH][CH]N1C=CCNC1=S,5.7379,95.22,-0.21871,-0.03981,0.1789,0.124298,28.436,-757.070209,-757.0626,-757.061656,-757.103368,9
150301,[NH][CH]N1CC=CNC1=S,5.9867,94.64,-0.22078,-0.05212,0.16866,0.124847,30.232,-757.07323,-757.064995,-757.06405,-757.107268,9
150302,[NH][CH]N1CCCNC1=S,6.9643,95.05,-0.2094,-0.02639,0.18301,0.148867,31.671,-758.27597,-758.267407,-758.266462,-758.31018,9
150303,[NH][CH]N1C=CCS1(=O)=O,1.6527,77.38,-0.23969,-0.02524,0.21445,0.108449,29.041,-814.02034,-814.012563,-814.011619,-814.053382,9
150304,[NH][CH]N1CC=CS1(=O)=O,0.904,75.5,-0.25836,-0.04724,0.21112,0.108993,28.566,-814.015833,-814.00821,-814.007266,-814.048546,9
150305,[NH][CH]N1CCCS1(=O)=O,1.6385,76.89,-0.25638,0.01192,0.2683,0.133556,31.871,-815.228913,-815.220263,-815.219319,-815.262879,9
150306,[NH][CH]N1CCOS1(=O)=O,0.3024,68.81,-0.26859,0.00333,0.27192,0.109881,30.004,-851.153558,-851.145253,-851.144309,-851.187399,9
150307,[NH][CH]N1CCS(=O)(=O)C1,0.4298,77.92,-0.24314,0.01468,0.25782,0.132885,32.126,-815.218395,-815.209592,-815.208648,-815.252861,9
150308,[NH][CH]N1CCS(=O)(=O)O1,1.012,70.0,-0.2613,-0.00795,0.25335,0.108186,30.848,-851.105668,-851.097308,-851.096363,-851.139442,9
150309,[NH][CH]N1CS(=O)(=O)CO1,0.6651,72.51,-0.26311,-0.00659,0.25652,0.107814,31.004,-851.085602,-851.077157,-851.076212,-851.119378,9
150310,[NH][CH]N1OCCS1(=O)=O,-0.1473,69.87,-0.27234,-0.01127,0.26107,0.108411,30.706,-851.09456,-851.086265,-851.085321,-851.127972,9
150311,N=C(N)c1cc(Cl)c[nH]1,-0.8683,85.05,-0.22068,-0.01969,0.20099,0.11316,30.668,-818.497208,-818.489071,-818.488127,-818.530649,9
150312,N=C(N)c1cc(Cl)co1,-0.4853,80.34,-0.22716,-0.03527,0.19189,0.098995,28.762,-838.362441,-838.354558,-838.353614,-838.39637,9
150313,N=C(N)c1cc(Cl)cs1,0.0798,95.11,-0.23941,-0.04996,0.18945,0.096938,31.514,-1161.346784,-1161.338307,-1161.337362,-1161.381048,9
150314,N=C(N)c1ccc(N)s1,-3.9488,93.67,-0.19829,-0.0243,0.17399,0.12303,33.727,-757.082326,-757.073451,-757.072507,-757.116136,9
150315,N=C(N)c1ccc(O)s1,2.2253,87.89,-0.21241,-0.03051,0.1819,0.110468,32.59,-776.95739,-776.948656,-776.947712,-776.991223,9
150316,N=C(N)c1cc(O)cs1,-2.6461,86.47,-0.22089,-0.03695,0.18394,0.110711,32.439,-776.960132,-776.951642,-776.950698,-776.993619,9
150317,N=CNC1CCS1(=O)=O,-1.8662,81.15,-0.24392,0.01182,0.25574,0.132012,33.427,-815.215722,-815.206508,-815.205564,-815.250698,9
150318,N=C(N)C1CCS1(=O)=O,-0.7594,76.84,-0.24805,0.0001,0.24815,0.132249,34.055,-815.224196,-815.214975,-815.21403,-815.259521,9
150319,N=C(N)c1ccsc1N,1.3437,89.31,-0.2013,-0.011,0.1903,0.123615,33.297,-757.082783,-757.074232,-757.073288,-757.116028,9
150320,N=C(N)c1ccsc1O,2.9642,84.42,-0.20755,-0.01658,0.19097,0.109236,29.845,-776.952174,-776.94437,-776.943426,-776.984889,9
150321,N=C(N)c1c[nH]cc1Cl,3.1913,81.27,-0.21855,0.00305,0.2216,0.112758,31.411,-818.492365,-818.484035,-818.483091,-818.526028,9
150322,N=C(N)c1cocc1Cl,1.6497,76.56,-0.23378,-0.01932,0.21446,0.100123,30.008,-838.355748,-838.347647,-838.346703,-838.389374,9
150323,N=CNC1COS1(=O)=O,-0.9585,72.7,-0.26182,-0.00652,0.2553,0.108621,31.47,-851.14643,-851.137549,-851.136604,-851.181253,9
150324,N=C(N)C1COS1(=O)=O,1.5537,69.18,-0.25839,-0.02008,0.23831,0.109675,31.439,-851.157526,-851.149009,-851.148065,-851.191589,9
150325,N=C(N)c1cscc1Cl,1.8569,92.07,-0.23441,-0.03686,0.19755,0.096558,31.944,-1161.342173,-1161.333558,-1161.332614,-1161.376614,9
150326,N=C(N)c1cscc1N,-0.7494,89.17,-0.20494,-0.02457,0.18037,0.123689,33.135,-757.083376,-757.074877,-757.073933,-757.116705,9
150327,N=C(N)c1cscc1O,-2.5073,84.34,-0.22283,-0.02715,0.19568,0.110806,32.476,-776.958838,-776.950401,-776.949457,-776.992215,9
150328,N=C(N)c1csc(N)c1,-2.8783,90.18,-0.20229,-0.01829,0.184,0.122987,33.77,-757.080339,-757.071463,-757.070519,-757.114241,9
150329,N=C(N)c1csc(O)c1,-1.371,85.18,-0.21611,-0.02237,0.19374,0.110499,32.562,-776.955919,-776.947335,-776.94639,-776.989561,9
150330,N=CNC1CS(=O)(=O)C1,-1.4654,79.94,-0.24653,0.02019,0.26672,0.131456,33.665,-815.208124,-815.19879,-815.197845,-815.244418,9
150331,N=C(N)C1CS(=O)(=O)C1,-3.4449,76.61,-0.25672,0.00779,0.26451,0.132275,33.964,-815.220927,-815.211873,-815.210928,-815.255824,9
150332,N=C(N)C1CS(=O)(=O)O1,-3.5375,68.36,-0.26213,-0.00188,0.26025,0.108895,31.875,-851.158272,-851.149615,-851.148671,-851.192784,9
150333,N=C(N)c1[nH]ccc1Cl,0.6791,83.41,-0.21951,-0.01833,0.20118,0.113306,30.544,-818.496307,-818.488226,-818.487282,-818.529618,9
150334,N=C(N)c1occc1Cl,0.5081,78.98,-0.22262,-0.03309,0.18953,0.099225,28.644,-838.361409,-838.353619,-838.352675,-838.395013,9
150335,N=C(N)C1OCS1(=O)=O,-0.77,71.22,-0.24774,-0.02544,0.2223,0.107756,32.839,-851.133663,-851.124599,-851.123655,-851.168348,9
150336,N=C(N)c1sccc1Cl,-1.129,93.62,-0.23674,-0.04765,0.18909,0.097064,31.398,-1161.34471,-1161.336282,-1161.335338,-1161.378823,9
150337,N=C(N)c1sccc1N,2.3241,90.34,-0.20497,-0.02705,0.17792,0.12383,33.089,-757.085876,-757.077386,-757.076442,-757.119044,9
150338,N=C(N)c1sccc1O,3.7989,86.08,-0.21599,-0.03381,0.18218,0.110884,32.296,-776.959835,-776.951345,-776.950401,-776.993286,9
150339,N=CNCc1cccs1,-3.399,93.73,-0.22651,-0.01962,0.20689,0.134184,32.131,-741.013146,-741.004242,-741.003298,-741.048714,9
150340,N=C(N)Cc1cccs1,2.7205,90.34,-0.23125,-0.01968,0.21157,0.134646,32.623,-741.027879,-741.019203,-741.018259,-741.062819,9
150341,N=CNCc1ccns1,-0.0659,87.09,-0.24049,-0.03913,0.20136,0.122745,30.888,-757.063069,-757.054392,-757.053448,-757.098695,9
150342,N=C(N)Cc1ccns1,-0.6531,85.82,-0.24253,-0.04098,0.20155,0.123005,31.461,-757.078574,-757.070035,-757.06909,-757.113713,9
150343,N=CNCc1ccsc1,-2.7666,93.69,-0.22612,-0.01718,0.20894,0.134106,32.207,-741.013332,-741.004412,-741.003468,-741.049118,9
150344,N=C(N)Cc1ccsc1,2.0755,90.18,-0.23321,-0.01777,0.21544,0.134604,32.651,-741.028235,-741.019553,-741.018609,-741.063301,9
150345,N=CNCc1ccsn1,-5.0467,89.17,-0.21897,-0.0416,0.17737,0.121926,31.263,-757.067376,-757.058386,-757.057441,-757.103883,9
150346,N=C(N)Cc1ccsn1,-3.1694,86.4,-0.22748,-0.04274,0.18474,0.123097,31.33,-757.083253,-757.074886,-757.073942,-757.117849,9
150347,N=CNCc1cncs1,-1.6274,89.16,-0.2353,-0.03682,0.19848,0.122699,30.962,-757.067544,-757.058791,-757.057846,-757.103183,9
150348,N=C(N)Cc1cncs1,1.1547,85.98,-0.23999,-0.03623,0.20376,0.123188,31.478,-757.082516,-757.074011,-757.073067,-757.117278,9
150349,N=CNCc1cnsc1,0.5798,88.07,-0.23547,-0.03928,0.19619,0.1225,30.937,-757.063008,-757.054289,-757.053345,-757.098714,9
150350,N=C(N)Cc1cnsc1,0.8031,85.78,-0.24033,-0.03953,0.2008,0.122931,31.47,-757.078105,-757.069572,-757.068627,-757.113281,9
150351,N=CNCc1cscn1,-4.236,89.23,-0.22251,-0.03779,0.18472,0.122563,31.022,-757.070189,-757.061442,-757.060498,-757.10593,9
150352,N=C(N)Cc1cscn1,0.671,86.32,-0.22973,-0.03048,0.19925,0.123029,31.558,-757.083926,-757.07543,-757.074486,-757.118673,9
150353,N=CNCc1nccs1,-4.8873,88.96,-0.22139,-0.03886,0.18253,0.121956,29.345,-757.0705,-757.062257,-757.061312,-757.107063,9
150354,N=C(N)Cc1nccs1,-3.2549,86.99,-0.22943,-0.03431,0.19512,0.123338,31.311,-757.088018,-757.079664,-757.07872,-757.122424,9
150355,NC=NC=CS(=O)(=O)O,8.014,85.47,-0.23418,-0.04039,0.19379,0.106144,35.392,-851.171381,-851.161215,-851.160271,-851.207382,9
150356,C=C(N=CN)S(=O)(=O)O,-4.0908,79.04,-0.22844,-0.03033,0.19811,0.105897,35.878,-851.166671,-851.156598,-851.155654,-851.202013,9
150357,NC=NCCS(=O)(=O)O,5.0501,76.45,-0.2439,0.01816,0.26206,0.129723,36.723,-852.369617,-852.359167,-852.358222,-852.406456,9
150358,N=C(N)C=CS(=O)(=O)O,0.7375,76.11,-0.25964,-0.07294,0.1867,0.1072,34.693,-851.164975,-851.155283,-851.154339,-851.200592,9
150359,C=C(C(=N)N)S(=O)(=O)O,1.3291,71.91,-0.24229,-0.05419,0.1881,0.106893,35.308,-851.161123,-851.151524,-851.15058,-851.19598,9
150360,N=C(N)C#CS(=O)(=O)O,1.6174,75.25,-0.26231,-0.06134,0.20097,0.083658,33.778,-849.922123,-849.912432,-849.911487,-849.958945,9
150361,N=C(N)CCS(=O)(=O)O,0.5911,72.7,-0.25036,0.01177,0.26213,0.130535,36.41,-852.375797,-852.36552,-852.364576,-852.412991,9
150362,C=CN=C(N)S(=O)(=O)O,1.6812,80.54,-0.23409,-0.04797,0.18612,0.105455,35.685,-851.154868,-851.14477,-851.143825,-851.191225,9
150363,N=CNC(=S)N1CCC1,5.1864,98.16,-0.21128,-0.02705,0.18423,0.146317,33.058,-758.247294,-758.237784,-758.23684,-758.283256,9
150364,N=CNC(=S)NC1CC1,3.5932,96.6,-0.21389,-0.03137,0.18252,0.145331,34.794,-758.242314,-758.232534,-758.23159,-758.278426,9
150365,C#CCNC(=S)NC=N,4.1165,96.06,-0.22127,-0.03358,0.18769,0.120203,35.502,-757.020156,-757.009811,-757.008867,-757.05723,9
150366,C#CS(=O)(=O)CNC=N,-1.1324,77.82,-0.25152,-0.03703,0.21449,0.106202,34.805,-813.958592,-813.948596,-813.947651,-813.994817,9
150367,C=CS(=O)(=O)CC(=N)N,-3.3156,81.3,-0.23987,-0.05102,0.18885,0.130491,35.993,-815.217372,-815.20751,-815.206565,-815.25302,9
150368,C#CS(=O)(=O)CC(=N)N,-2.6485,78.28,-0.2463,-0.04215,0.20415,0.106807,35.075,-813.971491,-813.961796,-813.960852,-814.006983,9
150369,C=CS(=O)(=O)[CH]C(=N)N,4.3952,85.27,-0.22104,-0.02228,0.19876,0.130778,37.075,-815.218041,-815.208157,-815.207213,-815.253206,9
150370,C#CS(=O)(=O)[CH]C(=N)N,-5.033,82.03,-0.22742,-0.01813,0.20929,0.107174,36.242,-813.974415,-813.964702,-813.963758,-814.00929,9
150371,N#CS(=O)(=O)CNC=N,0.7799,73.8,-0.26691,-0.0564,0.21051,0.095123,33.434,-830.05355,-830.043685,-830.042741,-830.089879,9
150372,N#CS(=O)(=O)CC(=N)N,-1.8008,70.73,-0.26554,-0.05579,0.20975,0.095581,33.775,-830.06479,-830.055135,-830.05419,-830.100783,9
150373,N#CS(=O)(=O)[CH]C(=N)N,-8.1514,76.71,-0.24982,-0.0369,0.21292,0.096365,34.723,-830.077229,-830.067737,-830.066793,-830.111987,9
150374,N=CNCS(=O)(=O)C=O,0.4815,74.18,-0.24954,-0.08776,0.16178,0.105303,34.452,-851.142167,-851.131914,-851.130969,-851.178956,9
150375,NC=NCS(=O)(=O)CO,3.8521,77.89,-0.23942,0.00407,0.24349,0.129668,36.92,-852.353113,-852.342621,-852.341677,-852.389681,9
150376,N=C(N)CS(=O)(=O)C=O,-0.2936,71.48,-0.25196,-0.08896,0.163,0.105947,34.6,-851.156593,-851.146669,-851.145725,-851.192712,9
150377,N=C(N)CS(=O)(=O)CO,-0.4463,73.36,-0.25081,-0.00172,0.24909,0.130735,36.333,-852.359812,-852.349772,-852.348828,-852.39575,9
150378,N=C(N)[CH]S(=O)(=O)C=O,-6.2805,78.34,-0.23237,-0.06021,0.17216,0.106216,35.712,-851.159267,-851.14933,-851.148386,-851.194942,9
150379,N=C(N)[CH]S(=O)(=O)CO,4.2982,78.08,-0.22575,0.00475,0.2305,0.130991,37.377,-852.358482,-852.348412,-852.347468,-852.394072,9
150380,N=C(N)n1ccc(Cl)c1,1.025,83.4,-0.22668,-0.01384,0.21284,0.11255,30.528,-818.492006,-818.48395,-818.483006,-818.525375,9
150381,N=CNNc1cccs1,2.1549,89.98,-0.20893,-0.00777,0.20116,0.122505,31.887,-757.029041,-757.020425,-757.019481,-757.063663,9
150382,N=C(N)Nc1cccs1,-2.2503,91.61,-0.20452,-0.01445,0.19007,0.122648,32.952,-757.079111,-757.070361,-757.069416,-757.113858,9
150383,N=CNNc1ccsc1,2.2246,88.65,-0.21453,-0.01205,0.20248,0.122656,31.755,-757.032247,-757.023726,-757.022782,-757.066689,9
150384,N=C(N)Nc1ccsc1,-1.7854,91.07,-0.2063,-0.01572,0.19058,0.123072,32.668,-757.081022,-757.072441,-757.071497,-757.115285,9
150385,N=CNOc1cccs1,-1.2984,87.3,-0.21734,-0.0051,0.21224,0.109053,31.056,-776.88001,-776.871416,-776.870472,-776.915008,9
150386,N=C(N)Oc1cccs1,2.8509,84.53,-0.23426,-0.02146,0.2128,0.109831,31.613,-776.95241,-776.943882,-776.942938,-776.987462,9
150387,N=CNOc1ccsc1,1.3247,86.5,-0.22474,-0.01099,0.21375,0.109256,30.923,-776.88529,-776.876807,-776.875863,-776.919959,9
150388,N=C(N)Oc1ccsc1,-2.218,84.25,-0.23645,-0.02001,0.21644,0.110118,31.344,-776.955539,-776.947149,-776.946205,-776.990258,9
150389,C#CS(=O)(=O)ONC=N,-3.4967,73.63,-0.26643,-0.05831,0.20812,0.081514,33.155,-849.836634,-849.827086,-849.826142,-849.872479,9
150390,C=CS(=O)(=O)OC(=N)N,-2.0547,72.35,-0.25587,-0.05132,0.20455,0.106387,34.547,-851.157862,-851.148194,-851.14725,-851.193769,9
150391,C#CS(=O)(=O)OC(=N)N,1.3148,69.43,-0.26367,-0.04133,0.22234,0.082621,33.631,-849.909322,-849.899857,-849.898913,-849.944944,9
150392,C=CS(=O)(=O)C(=N)[N]O,1.3602,75.94,-0.23474,-0.04365,0.19109,0.105422,36.148,-851.09745,-851.087373,-851.086429,-851.133109,9
150393,C#CS(=O)(=O)C(=N)[N]O,2.0346,73.0,-0.24294,-0.04815,0.19479,0.082009,34.899,-849.849738,-849.840003,-849.839059,-849.884888,9
150394,N=CNS(=O)(=O)C1CC1,-2.4865,77.67,-0.27654,0.00333,0.27987,0.131012,34.347,-815.20046,-815.190929,-815.189985,-815.235965,9
150395,N=C(N)S(=O)(=O)C1CC1,1.0528,77.56,-0.26289,-0.01785,0.24504,0.131434,34.979,-815.209376,-815.199906,-815.198962,-815.244337,9
150396,N=CNS(=O)(=O)C1CO1,-1.8578,70.79,-0.28213,0.00176,0.28389,0.106883,32.708,-851.115744,-851.106421,-851.105477,-851.151023,9
150397,N=C(N)S(=O)(=O)C1CO1,1.9227,71.33,-0.26655,-0.02739,0.23916,0.106749,33.81,-851.12301,-851.113561,-851.112617,-851.158208,9
150398,C#CCS(=O)(=O)NC=N,-2.46,76.87,-0.27951,-0.00621,0.2733,0.10577,35.009,-813.979097,-813.96915,-813.968206,-814.015152,9
150399,C=CCS(=O)(=O)C(=N)N,2.497,81.29,-0.25969,-0.02272,0.23697,0.129901,36.532,-815.2173,-815.207082,-815.206138,-815.253783,9
150400,C#CCS(=O)(=O)C(=N)N,-0.0784,78.63,-0.2663,-0.03307,0.23323,0.105796,35.829,-813.981985,-813.971981,-813.971037,-814.017903,9
150401,N#CCS(=O)(=O)NC=N,-0.5355,72.11,-0.29297,-0.02534,0.26763,0.095412,32.969,-830.081359,-830.071798,-830.070853,-830.117169,9
150402,N#CCS(=O)(=O)C(=N)N,2.31,71.74,-0.28344,-0.04376,0.23968,0.095319,33.909,-830.085798,-830.076184,-830.075239,-830.121247,9
150403,N=CNS(=O)(=O)CC=O,0.5508,73.25,-0.27762,-0.05944,0.21818,0.105584,33.96,-851.153943,-851.143931,-851.142986,-851.190813,9
150404,N=C(N)S(=O)(=O)CC=O,-0.6616,72.08,-0.27277,-0.05832,0.21445,0.105832,34.668,-851.15898,-851.149072,-851.148127,-851.195073,9
150405,N=C(N)S(=O)(=O)CCO,2.1589,74.1,-0.26628,-0.02364,0.24264,0.130133,37.12,-852.350649,-852.340218,-852.339274,-852.387,9
150406,C=COS(=O)(=O)C(=N)N,-0.1485,72.38,-0.26355,-0.02762,0.23593,0.105771,35.114,-851.146548,-851.136499,-851.135555,-851.183312,9
150407,NC(=O)c1cc(Cl)c[nH]1,-1.5393,80.63,-0.22843,-0.02911,0.19932,0.100583,30.026,-838.398404,-838.390318,-838.389374,-838.431861,9
150408,NC(=O)c1ccc(N)s1,4.5886,88.98,-0.19461,-0.02168,0.17293,0.108599,30.742,-776.986692,-776.978278,-776.977333,-777.020524,9
150409,NC(=O)C1CCS1(=O)=O,-0.6656,72.36,-0.25793,0.00403,0.26196,0.120242,32.785,-835.131477,-835.12253,-835.121586,-835.166772,9
150410,NC(=O)c1ccsc1N,0.3577,85.83,-0.19055,-0.00328,0.18727,0.109024,29.927,-776.996559,-776.988712,-776.987767,-777.029421,9
150411,NC(=O)c1c[nH]cc1Cl,3.2572,77.02,-0.22748,-0.00155,0.22593,0.100181,30.653,-838.401118,-838.39267,-838.391725,-838.435155,9
150412,NC(=O)C1CNS1(=O)=O,0.0924,67.91,-0.26647,0.00145,0.26792,0.109373,31.76,-851.178143,-851.169551,-851.168606,-851.212328,9
150413,NC(=O)c1cscc1N,-0.6673,84.55,-0.21839,-0.02726,0.19113,0.111534,31.956,-776.988336,-776.980015,-776.979071,-777.021534,9
150414,NC(=O)c1csc(N)c1,-2.5608,85.74,-0.20357,-0.02239,0.18118,0.110297,33.211,-776.984173,-776.975272,-776.974327,-777.018296,9
150415,NC(=O)C1CS(=O)(=O)C1,-5.4188,72.76,-0.27306,-0.00111,0.27195,0.119705,33.305,-835.128717,-835.119516,-835.118572,-835.164397,9
150416,NC(=O)C1CS(=O)(=O)N1,-5.5153,67.62,-0.26979,-0.00563,0.26416,0.108421,32.434,-851.177185,-851.168238,-851.167293,-851.212014,9
150417,NC(=O)C1NCS1(=O)=O,1.4517,69.22,-0.25737,-0.01116,0.24621,0.108624,32.515,-851.163179,-851.154225,-851.153281,-851.197685,9
150418,NC(=O)c1[nH]ccc1Cl,-1.7644,79.39,-0.22729,-0.02702,0.20027,0.100624,29.913,-838.395739,-838.387697,-838.386753,-838.429085,9
150419,NC(=O)c1sccc1N,-1.8097,86.29,-0.19472,-0.02763,0.16709,0.109469,29.654,-776.998245,-776.990426,-776.989482,-777.031094,9
150420,NC(=O)Cc1cccs1,-1.4924,86.21,-0.21954,-0.00412,0.21542,0.121665,32.248,-760.930888,-760.922015,-760.921071,-760.966305,9
150421,NC(=O)Cc1ccns1,4.0737,81.85,-0.24542,-0.01965,0.22577,0.109993,31.115,-776.984184,-776.97549,-776.974545,-777.019133,9
150422,NC(=O)Cc1ccsc1,0.2088,85.45,-0.22986,-0.00948,0.22038,0.121964,32.089,-760.931683,-760.922936,-760.921992,-760.967171,9
150423,NC(=O)Cc1ccsn1,-0.5412,81.49,-0.24554,-0.02773,0.21781,0.110227,30.97,-776.986967,-776.978373,-776.977429,-777.022546,9
150424,NC(=O)Cc1cncs1,3.3138,81.87,-0.23561,-0.01878,0.21683,0.110242,31.054,-776.986765,-776.978067,-776.977123,-777.021938,9
150425,NC(=O)Cc1cnsc1,3.0307,81.3,-0.2449,-0.02471,0.22019,0.110031,31.101,-776.982416,-776.973664,-776.97272,-777.018355,9
150426,NC(=O)Cc1cscn1,-1.4331,81.41,-0.23655,-0.02032,0.21623,0.110053,31.147,-776.989866,-776.981154,-776.980209,-777.025493,9
150427,NC(=O)Cc1nccs1,1.6883,82.12,-0.23427,-0.01752,0.21675,0.110144,31.14,-776.99041,-776.981751,-776.980807,-777.025544,9
150428,NC(=O)C=CS(N)(=O)=O,-0.3922,73.99,-0.26441,-0.06622,0.19819,0.10684,35.389,-851.180113,-851.170172,-851.169228,-851.216069,9
150429,C=C(C(N)=O)S(N)(=O)=O,2.8061,71.19,-0.26079,-0.05318,0.20761,0.107289,35.153,-851.183143,-851.173611,-851.172666,-851.217884,9
150430,NC(=O)C#CS(N)(=O)=O,0.3181,73.54,-0.27676,-0.05603,0.22073,0.083054,34.645,-849.937952,-849.927767,-849.926823,-849.975554,9
150431,NC(=O)CCS(N)(=O)=O,4.3844,71.86,-0.26474,0.0108,0.27554,0.129874,37.382,-852.394294,-852.383688,-852.382744,-852.431695,9
150432,C=CS(=O)(=O)CC(N)=O,0.3295,74.28,-0.26151,-0.04822,0.21329,0.117991,35.179,-835.123396,-835.11362,-835.112676,-835.159115,9
150433,C#CS(=O)(=O)CC(N)=O,0.7323,72.06,-0.26894,-0.04229,0.22665,0.093949,34.651,-833.871439,-833.861675,-833.860731,-833.907049,9
150434,NC(=O)n1ccc(Cl)c1,-1.01,78.56,-0.22803,-0.01763,0.2104,0.099141,28.588,-838.399862,-838.392049,-838.391105,-838.433423,9
150435,NC(=O)N1CCS1(=O)=O,1.98,69.35,-0.26976,0.0219,0.29166,0.10867,32.091,-851.181964,-851.173018,-851.172074,-851.216528,9
150436,NC(=O)N1CS(=O)(=O)C1,-2.7021,70.49,-0.26708,0.01253,0.27961,0.106972,29.07,-851.172,-851.163982,-851.163038,-851.205658,9
150437,NC(=O)Nc1cccs1,3.3171,83.55,-0.23312,-0.02627,0.20685,0.110359,32.009,-776.991133,-776.982412,-776.981468,-777.026353,9
150438,NC(=O)Nc1ccsc1,-2.44,85.1,-0.22025,-0.02193,0.19832,0.111064,31.52,-776.99194,-776.98358,-776.982636,-777.025972,9
150439,C=CS(=O)(=O)NC(N)=O,-3.0143,70.94,-0.27501,-0.0361,0.23891,0.106495,35.058,-851.182479,-851.172634,-851.171689,-851.218114,9
150440,C#CS(=O)(=O)NC(N)=O,3.3796,68.38,-0.28322,-0.0256,0.25762,0.08304,33.931,-849.934883,-849.925371,-849.924427,-849.969868,9
150441,NC(=O)S(=O)(=O)C1CC1,0.3528,73.9,-0.25906,-0.01792,0.24114,0.118796,34.413,-835.110899,-835.101335,-835.100391,-835.146222,9
150442,NC(=O)S(=O)(=O)C1CN1,0.6545,70.69,-0.26425,-0.02834,0.23591,0.107491,33.491,-851.147916,-851.138489,-851.137545,-851.183133,9
150443,C=CCS(=O)(=O)C(N)=O,-1.0083,76.79,-0.25619,-0.02679,0.2294,0.11744,35.87,-835.119536,-835.109287,-835.108343,-835.156138,9
150444,C#CCS(=O)(=O)C(N)=O,-1.4993,73.87,-0.25769,-0.02523,0.23246,0.093102,35.322,-833.882425,-833.872343,-833.871399,-833.91867,9
150445,NC(=O)S(=O)(=O)N1CC1,-0.4455,70.42,-0.26308,-0.02542,0.23766,0.107412,33.289,-851.14877,-851.139493,-851.138549,-851.183605,9
150446,C=CNS(=O)(=O)C(N)=O,-0.3501,74.24,-0.24354,-0.02247,0.22107,0.106351,35.388,-851.175686,-851.165653,-851.164709,-851.21181,9
150447,NC(=S)N1C2C=CC1C2,-3.6314,90.45,-0.19936,-0.01069,0.18867,0.135562,30.716,-740.953351,-740.945583,-740.944639,-740.986176,9
150448,NC(=S)N1C2CCC1C2,-3.7789,93.3,-0.19944,-0.00443,0.19501,0.16011,31.913,-742.188082,-742.180033,-742.179089,-742.22111,9
150449,NC(=S)N1C2C=CCC21,-3.3527,90.43,-0.20145,-0.01994,0.18151,0.13522,31.29,-740.984928,-740.976827,-740.975882,-741.018091,9
150450,NC(=S)N1C2CCCC21,-3.7052,92.86,-0.20034,-0.00823,0.19211,0.159657,32.542,-742.197161,-742.188798,-742.187854,-742.230471,9
150451,NC(=S)N1C2CNCC21,-4.585,90.02,-0.19522,-0.00197,0.19325,0.147706,32.169,-758.232335,-758.223998,-758.223053,-758.265564,9
150452,NC(=S)N1C2COCC21,-3.661,86.33,-0.20318,-0.01123,0.19195,0.135436,30.863,-778.112308,-778.104208,-778.103264,-778.145452,9
150453,NC(=S)N1CC1C1CC1,-4.4511,95.42,-0.20491,-0.01493,0.18998,0.157123,34.778,-742.163477,-742.154089,-742.153145,-742.198777,9
150454,NC(=S)N1CC1C1CN1,-2.6805,91.42,-0.21181,-0.02201,0.1898,0.145915,33.845,-758.201932,-758.192615,-758.191671,-758.237247,9
150455,NC(=S)N1CC1C1CO1,1.0568,87.76,-0.21168,-0.02153,0.19015,0.133007,33.13,-778.084097,-778.07491,-778.073966,-778.119519,9
150456,C=CCC1CN1C(N)=S,-4.0029,99.44,-0.20604,-0.01916,0.18688,0.156012,36.014,-742.172839,-742.162839,-742.161895,-742.209356,9
150457,C#CCC1CN1C(N)=S,-3.2385,94.98,-0.20935,-0.02189,0.18746,0.132126,35.301,-740.941604,-740.931864,-740.93092,-740.977537,9
150458,N#CCC1CN1C(N)=S,0.0809,89.58,-0.21997,-0.03404,0.18593,0.121808,33.213,-757.04785,-757.038491,-757.037547,-757.083635,9
150459,NC(=S)N1CC1CC=O,-1.4241,89.92,-0.21433,-0.04273,0.1716,0.131881,34.211,-778.118463,-778.108673,-778.107729,-778.155189,9
150460,NC(=S)N1CC1CCO,-3.0818,92.3,-0.20779,-0.02006,0.18773,0.156161,36.612,-779.306304,-779.296025,-779.295081,-779.343097,9
150461,NC(=S)N1CC2CC1C2,-5.0621,94.99,-0.19075,0.02031,0.21106,0.159199,30.557,-742.1875,-742.179637,-742.178693,-742.221392,9
150462,NC(=S)N1CC2CC2C1,4.3074,93.94,-0.19478,0.00639,0.20117,0.159785,32.747,-742.203987,-742.195483,-742.194539,-742.237769,9
150463,NC(=S)N1CC2CC2N1,5.3097,91.02,-0.19436,0.01387,0.20823,0.148153,32.033,-758.218879,-758.21055,-758.209605,-758.25265,9
150464,NC(=S)N1CC2CC2O1,4.6028,86.6,-0.20375,0.00292,0.20667,0.134217,32.019,-778.076952,-778.068566,-778.067622,-778.110628,9
150465,NC(=S)N1CC2NC2C1,5.3307,90.67,-0.19366,0.00951,0.20317,0.148297,31.954,-758.244219,-758.235857,-758.234913,-758.277852,9
150466,NC(=S)N1CC2OC2C1,3.6091,86.48,-0.19986,0.00379,0.20365,0.135357,31.249,-778.127142,-778.118848,-778.117904,-778.160772,9
150467,C=CC1CN(C(N)=S)C1,-4.0207,100.86,-0.19753,1e-05,0.19754,0.157042,35.231,-742.186602,-742.176802,-742.175858,-742.222753,9
150468,C#CC1CN(C(N)=S)C1,-3.5524,96.1,-0.20122,0.00057,0.20179,0.133165,34.47,-740.954785,-740.945251,-740.944307,-740.990366,9
150469,C=CC1CCN1C(N)=S,-1.1606,97.67,-0.19598,0.00337,0.19935,0.157084,35.206,-742.186326,-742.176641,-742.175697,-742.221938,9
150470,C#CC1CCN1C(N)=S,1.6875,94.06,-0.20097,-0.00148,0.19949,0.133232,34.395,-740.952244,-740.942826,-740.941881,-740.987289,9
150471,N#CC1CN(C(N)=S)C1,-0.1861,90.55,-0.21331,-0.01349,0.19982,0.122939,32.321,-757.060038,-757.050915,-757.049971,-757.095302,9
150472,N#CC1CCN1C(N)=S,-0.3481,88.82,-0.21557,-0.01618,0.19939,0.122914,32.359,-757.05772,-757.048661,-757.047717,-757.092574,9
150473,NC(=S)N1CC(C=O)C1,-0.9857,90.79,-0.20845,-0.04283,0.16562,0.133069,33.341,-778.131792,-778.122275,-778.121331,-778.1678,9
150474,NC(=S)N1CCC1C=O,-0.9778,89.75,-0.21067,-0.02991,0.18076,0.132904,33.581,-778.133192,-778.123622,-778.122678,-778.168973,9
150475,NC(=S)N1CCC1CO,1.1492,91.08,-0.20111,0.00011,0.20122,0.157252,35.826,-779.321131,-779.31119,-779.310246,-779.356862,9
150476,NC(=S)N1C=CC2CC21,-3.0659,97.58,-0.20151,-0.02842,0.17309,0.13586,31.284,-740.996309,-740.988347,-740.987403,-741.029347,9
150477,NC(=S)N1CCC2CC21,-4.1683,94.64,-0.1934,0.00834,0.20174,0.159433,33.065,-742.19959,-742.190929,-742.189984,-742.2336,9
150478,NC(=S)N1C=CC2CN21,4.7632,93.64,-0.20245,-0.02224,0.18021,0.123399,30.727,-757.016857,-757.008947,-757.008003,-757.049846,9
150479,NC(=S)N1CCC2CN21,5.7034,92.23,-0.19363,0.01556,0.20919,0.147389,32.28,-758.221293,-758.212818,-758.211874,-758.255277,9
150480,C=C1CC=CN1C(N)=S,3.9053,100.06,-0.20489,-0.03002,0.17487,0.13496,32.481,-741.013232,-741.00484,-741.003896,-741.046749,9
150481,C=C1C=CCN1C(N)=S,-3.9571,99.3,-0.20598,-0.03943,0.16655,0.135433,32.188,-741.018591,-741.010302,-741.009358,-741.051868,9
150482,C=C1CCCN1C(N)=S,-4.2425,99.47,-0.20226,-0.02344,0.17882,0.159301,33.788,-742.221283,-742.212527,-742.211583,-742.255125,9
150483,NC(=S)n1cccc1N,-4.3712,92.58,-0.20834,-0.03529,0.17305,0.124321,31.833,-757.089884,-757.081441,-757.080497,-757.124036,9
150484,[NH][C]1CC=CN1C(N)=S,-5.0621,93.3,-0.20789,-0.03208,0.17581,0.124038,30.889,-757.09206,-757.084034,-757.083089,-757.125285,9
150485,[NH]C1=C[CH]CN1C(N)=S,-5.1568,92.3,-0.20364,-0.05287,0.15077,0.124549,30.604,-757.096459,-757.088492,-757.087548,-757.129522,9
150486,[NH][C]1CCCN1C(N)=S,-5.3027,93.56,-0.20141,-0.02673,0.17468,0.148482,32.171,-758.299487,-758.291057,-758.290113,-758.333198,9
150487,NC(=S)n1cccc1O,-4.1214,88.36,-0.20789,-0.03514,0.17275,0.111259,31.904,-776.966717,-776.958209,-776.957265,-777.000737,9
150488,NC(=S)N1C=CCC1=O,3.3099,88.04,-0.21848,-0.04655,0.17193,0.111598,30.15,-776.992513,-776.984565,-776.983621,-777.02572,9
150489,NC(=S)N1CC=CC1=O,3.4282,86.73,-0.21384,-0.06464,0.1492,0.11227,29.743,-776.997379,-776.989508,-776.988564,-777.030443,9
150490,NC(=S)N1CCCC1=O,-3.5499,88.44,-0.21236,-0.0409,0.17146,0.136125,31.386,-778.200659,-778.192305,-778.191361,-778.234372,9
150491,NC(=S)N1C=CCC=C1,-3.2873,103.05,-0.20272,-0.02953,0.17319,0.136321,31.552,-741.018925,-741.010721,-741.009777,-741.05242,9
150492,NC(=S)N1C=CC=CC1,3.2362,100.78,-0.2022,-0.0485,0.1537,0.136284,31.562,-741.01811,-741.009878,-741.008934,-741.051634,9
150493,[CH2]C1=C[CH]N(C(N)=S)C1,-2.2091,107.87,-0.20155,-0.04537,0.15618,0.134944,32.747,-741.019049,-741.010441,-741.009497,-741.052893,9
150494,NC(=S)N1CC=CCC1,3.733,96.51,-0.19716,0.00263,0.19979,0.159766,33.26,-742.214938,-742.206248,-742.205303,-742.249086,9
150495,C=C1CCN(C(N)=S)C1,-4.4904,98.46,-0.19607,-0.00885,0.18722,0.158448,34.293,-742.215297,-742.206151,-742.205207,-742.249946,9
150496,NC(=S)N1C=CCCC1,-3.7839,102.24,-0.20153,-0.02264,0.17889,0.160247,33.111,-742.223823,-742.215265,-742.214321,-742.257607,9
150497,NC(=S)N1CCCCC1,3.8273,98.68,-0.1952,0.00211,0.19731,0.183848,34.662,-743.423423,-743.414453,-743.413508,-743.458098,9
150498,NC(=S)n1ccc(Cl)c1,-0.6436,99.98,-0.22766,-0.05564,0.17202,0.096939,29.528,-1161.351197,-1161.343238,-1161.342294,-1161.384921,9
150499,NC(=S)N1C=CCC=N1,-4.3864,98.47,-0.20749,-0.03348,0.17401,0.123649,31.078,-757.059339,-757.050982,-757.050038,-757.093408,9
150500,NC(=S)N1CC=CC=N1,-4.3038,97.08,-0.20476,-0.06356,0.1412,0.123663,31.188,-757.056464,-757.047976,-757.047032,-757.090729,9
150501,NC(=S)N1CC=CCN1,4.8997,93.02,-0.19462,0.00703,0.20165,0.147529,33.112,-758.238466,-758.229586,-758.228642,-758.272965,9
150502,C=C1C=NN(C(N)=S)C1,-3.7402,103.04,-0.20629,-0.06418,0.14211,0.122564,32.187,-757.060812,-757.052039,-757.051095,-757.095001,9
150503,C=C1CNN(C(N)=S)C1,-4.3916,94.97,-0.19667,-0.00574,0.19093,0.147008,33.557,-758.234628,-758.225667,-758.224723,-758.269231,9
150504,NC(=S)N1CCCC=N1,-4.8374,98.18,-0.20015,-0.02704,0.17311,0.147564,32.709,-758.262972,-758.2543,-758.253356,-758.296944,9
150505,NC(=S)N1CCCCN1,5.1522,95.06,-0.19239,0.01528,0.20767,0.171739,34.431,-759.448859,-759.439797,-759.438852,-759.483571,9
150506,NC(=S)N1CC=CCO1,4.4428,90.39,-0.20212,0.00243,0.20455,0.134169,32.643,-778.093518,-778.0848,-778.083856,-778.127583,9
150507,C=C1CON(C(N)=S)C1,3.5438,90.98,-0.20593,-0.00789,0.19804,0.133278,33.262,-778.089552,-778.080592,-778.079648,-778.12446,9
150508,NC(=S)N1CCCCO1,4.7889,92.12,-0.19852,0.01132,0.20984,0.158547,31.889,-779.305094,-779.297055,-779.296111,-779.337934,9
150509,NC(=S)n1ccc(N)c1,3.69,98.2,-0.19713,-0.0405,0.15663,0.124061,32.938,-757.087658,-757.079085,-757.078141,-757.121199,9
150510,NC(=S)N1C=CCN=C1,1.5079,96.84,-0.2179,-0.04271,0.17519,0.1245,30.671,-757.071777,-757.063625,-757.06268,-757.105412,9
150511,NC(=S)N1C=NCCC1,-1.7679,96.34,-0.21369,-0.03739,0.1763,0.148613,32.136,-758.278126,-758.269666,-758.268722,-758.311915,9
150512,NC(=S)n1ccc(O)c1,2.2458,91.98,-0.21082,-0.04626,0.16456,0.111593,31.735,-776.963532,-776.955235,-776.954291,-776.996885,9
150513,NC(=S)N1CC(CO)C1,3.6704,92.38,-0.19729,0.00473,0.20202,0.157259,35.66,-779.32002,-779.310055,-779.309111,-779.356175,9
150514,NC(=S)N1CCC(=O)C1,2.1244,87.72,-0.20374,-0.04433,0.15941,0.133461,29.196,-778.168777,-778.160862,-778.159918,-778.20249,9
150515,NC(=S)N1CCC(O)C1,-3.8319,90.93,-0.19776,0.00428,0.20204,0.158698,34.858,-779.34942,-779.340097,-779.339153,-779.384114,9
150516,NC(=S)N1CCNCC1,3.9501,95.55,-0.19632,0.00145,0.19777,0.172688,33.898,-759.460553,-759.451728,-759.450784,-759.495029,9
150517,C=C1OC=CN1C(N)=S,2.4619,92.5,-0.20087,-0.03809,0.16278,0.110966,31.037,-776.939954,-776.9319,-776.930956,-776.973068,9
150518,C=C1OCCN1C(N)=S,-2.8001,91.8,-0.21013,-0.02361,0.18652,0.135165,32.309,-778.144016,-778.135342,-778.134398,-778.178159,9
150519,NC(=S)N1C=COC=C1,3.1531,93.43,-0.19119,-0.02407,0.16712,0.112064,30.374,-776.932946,-776.924936,-776.923992,-776.966269,9
150520,NC(=S)N1C=CC(O)C1,1.8239,94.33,-0.20808,-0.03422,0.17386,0.134938,33.321,-778.144407,-778.135515,-778.134571,-778.178741,9
150521,NC(=S)N1C=COCC1,-3.003,93.85,-0.20133,-0.01925,0.18208,0.136329,31.647,-778.143765,-778.135458,-778.134514,-778.177346,9
150522,NC(=S)N1CCOCC1,-2.5223,91.76,-0.20165,-0.00389,0.19776,0.159789,33.118,-779.338849,-779.330117,-779.329172,-779.373244,9
150523,NC(=S)N1C=NC2CC21,-0.6841,91.61,-0.21543,-0.04551,0.16992,0.124287,30.156,-757.054105,-757.046269,-757.045325,-757.087182,9
150524,C=C1CN=CN1C(N)=S,-2.2149,94.64,-0.22049,-0.04316,0.17733,0.123549,31.347,-757.073304,-757.065027,-757.064083,-757.106828,9
150525,NC(=S)N1NC2CC1C2,-4.0349,92.25,-0.20565,-0.00734,0.19831,0.148429,31.149,-758.198656,-758.190835,-758.189891,-758.231554,9
150526,NC(=S)N1N=CC2CC21,-4.0757,92.98,-0.20428,-0.03508,0.1692,0.12358,30.711,-757.040768,-757.032681,-757.031736,-757.074087,9
150527,NC(=S)N1NCC2CC21,-4.9709,90.31,-0.19266,0.01254,0.2052,0.148063,32.15,-758.21778,-758.209426,-758.208482,-758.251428,9
150528,C=C1CC=NN1C(N)=S,-5.1817,96.81,-0.20144,-0.03213,0.16931,0.122588,31.678,-757.041897,-757.03356,-757.032616,-757.075538,9
150529,C=C1CCNN1C(N)=S,4.0307,98.91,-0.20132,-0.02961,0.17171,0.147452,33.283,-758.231891,-758.223275,-758.222331,-758.265591,9
150530,NC(=S)N1C=CCCN1,-3.3627,100.54,-0.20222,-0.02777,0.17445,0.14832,32.589,-758.237911,-758.2295,-758.228556,-758.271403,9
150531,NC(=S)N1OC2CC1C2,5.8112,90.18,-0.18896,0.018,0.20696,0.133602,27.91,-778.049161,-778.042194,-778.04125,-778.081253,9
150532,NC(=S)N1OCC2CC21,-4.4276,87.01,-0.19939,0.00512,0.20451,0.134242,32.033,-778.073493,-778.064991,-778.064047,-778.107317,9
150533,C=C1CCON1C(N)=S,5.2133,94.66,-0.20047,-0.03048,0.16999,0.133791,32.827,-778.083652,-778.074918,-778.073974,-778.118102,9
150534,NC(=S)N1C=CCCO1,-4.2656,96.84,-0.20058,-0.03026,0.17032,0.134809,32.114,-778.087812,-778.079341,-778.078396,-778.121686,9
150535,C=CC1(NC(N)=S)CC1,1.0928,95.97,-0.20084,-0.00444,0.1964,0.156296,36.967,-742.18167,-742.171794,-742.17085,-742.21708,9
150536,C#CC1(NC(N)=S)CC1,0.8458,92.12,-0.20093,-0.00508,0.19585,0.132142,36.345,-740.94946,-740.939754,-740.93881,-740.98456,9
150537,C=CC1CC1NC(N)=S,-4.6631,96.88,-0.19646,-0.00578,0.19068,0.156731,36.485,-742.185398,-742.175374,-742.17443,-742.222093,9
150538,C#CC1CC1NC(N)=S,4.1499,94.62,-0.19921,0.00153,0.20074,0.132892,35.651,-740.95668,-740.947013,-740.946069,-740.992347,9
150539,N#CC1(NC(N)=S)CC1,-0.6568,86.81,-0.21383,-0.01782,0.19601,0.121768,34.324,-757.055954,-757.046559,-757.045615,-757.090934,9
150540,N#CC1CC1NC(N)=S,2.7524,89.5,-0.2091,-0.01198,0.19712,0.122518,33.605,-757.060546,-757.051232,-757.050288,-757.09598,9
150541,NC(=S)NC1(C=O)CC1,-1.6319,87.47,-0.21108,-0.0233,0.18778,0.132351,35.147,-778.135919,-778.126309,-778.125365,-778.171129,9
150542,NC(=S)NC1CC1C=O,1.7302,89.76,-0.209,-0.04095,0.16805,0.132914,34.587,-778.134091,-778.124407,-778.123462,-778.170057,9
150543,NC(=S)NC1CC1CO,3.3733,91.54,-0.20188,0.00305,0.20493,0.157008,36.992,-779.31898,-779.308769,-779.307825,-779.355396,9
150544,NC(=S)NC1CCC1=O,-4.5532,90.24,-0.20429,-0.04525,0.15904,0.133405,33.873,-778.145791,-778.136448,-778.135503,-778.181421,9
150545,NC(=S)NC1CCC1O,-5.5573,92.05,-0.19561,0.0055,0.20111,0.157453,36.031,-779.325966,-779.316189,-779.315245,-779.361844,9
150546,NC(=S)NC1=CC=CC1,4.3896,105.17,-0.19593,-0.03653,0.1594,0.134556,31.235,-741.021455,-741.013193,-741.012249,-741.055371,9
150547,NC(=S)NC1=CCC=C1,-5.288,101.34,-0.20405,-0.03834,0.16571,0.134926,32.84,-741.022281,-741.013646,-741.012702,-741.056474,9
150548,NC(=S)NC1=CCCC1,-4.7566,104.48,-0.20245,-0.01828,0.18417,0.159333,34.227,-742.224294,-742.215126,-742.214182,-742.259332,9
150549,NC(=S)NC1C=CC=C1,-5.1114,96.37,-0.20003,-0.04655,0.15348,0.135011,32.765,-741.008399,-740.999614,-740.99867,-741.043356,9
150550,NC(=S)NC1CC=CC1,-5.4511,96.7,-0.19749,0.00154,0.19903,0.15879,34.343,-742.217705,-742.208479,-742.207534,-742.253157,9
150551,NC(=S)NC1C=CCC1,-5.58,98.42,-0.19677,-0.00113,0.19564,0.158871,34.319,-742.21792,-742.208656,-742.207711,-742.253693,9
150552,NC(=S)NC1CCCC1,5.7498,98.76,-0.19614,0.00687,0.20301,0.182776,35.934,-743.425609,-743.415844,-743.4149,-743.461988,9
150553,NC(=S)Nc1ccc[nH]1,-5.1049,91.82,-0.20173,0.00239,0.20412,0.124389,32.199,-757.10074,-757.092057,-757.091113,-757.135763,9
150554,NC(=S)Nc1ccco1,4.945,94.55,-0.20268,-0.02173,0.18095,0.111877,29.053,-776.968971,-776.961428,-776.960484,-777.001725,9
150555,NC(=S)NC1=CCCO1,5.6674,95.97,-0.20341,-0.01432,0.18909,0.135442,32.614,-778.153906,-778.145001,-778.144057,-778.188859,9
150556,NC(=S)NC1=CCNC1,-3.8174,100.3,-0.20649,-0.0232,0.18329,0.14814,33.476,-758.25869,-758.249625,-758.248681,-758.293671,9
150557,NC(=S)NC1CCNC1,-5.7344,95.32,-0.19499,0.00726,0.20225,0.17175,34.859,-759.462789,-759.453341,-759.452396,-759.498989,9
150558,NC(=S)Nc1cc[nH]c1,7.5081,93.32,-0.19412,0.00431,0.19843,0.124573,32.384,-757.098665,-757.090013,-757.089069,-757.133246,9
150559,NC(=S)Nc1ccoc1,-4.6706,89.36,-0.20569,-0.0169,0.18879,0.112098,30.851,-776.96282,-776.954508,-776.953564,-776.997047,9
150560,NC(=S)NC1=CCOC1,3.0929,97.13,-0.21128,-0.0288,0.18248,0.13493,32.628,-778.137992,-778.12897,-778.128026,-778.173209,9
150561,NC(=S)NC1CC(=O)C1,2.5299,89.57,-0.20693,-0.04326,0.16367,0.132753,34.39,-778.14629,-778.136801,-778.135857,-778.182327,9
150562,NC(=S)NC1CC(O)C1,4.0576,92.13,-0.20045,0.00217,0.20262,0.157331,36.313,-779.327011,-779.317204,-779.31626,-779.363063,9
150563,NC(=S)NC1CCOC1,-4.3344,91.52,-0.20208,0.0004,0.20248,0.158863,34.276,-779.342077,-779.332538,-779.331594,-779.378415,9
150564,NC(=S)NC1=COCC1,5.1393,90.33,-0.20061,0.0002,0.20081,0.134945,32.815,-778.143291,-778.134101,-778.133157,-778.179872,9
150565,NC(=S)NC1(CO)CC1,0.6149,89.14,-0.20086,-0.00191,0.19895,0.156305,37.661,-779.316272,-779.306135,-779.30519,-779.351834,9
150566,NC(=S)NC1C=COC1,-4.2309,89.24,-0.20069,0.00201,0.2027,0.135061,32.714,-778.140383,-778.131431,-778.130487,-778.175671,9
150567,NC(=S)NC1=NC=CC1,-3.6294,99.3,-0.21408,-0.04995,0.16413,0.123074,30.017,-757.082431,-757.074415,-757.07347,-757.115974,9
150568,NC(=S)NC1=NCC=C1,4.5341,97.72,-0.21269,-0.0532,0.15949,0.124034,31.167,-757.084387,-757.076096,-757.075152,-757.118267,9
150569,NC(=S)N[C]1CCC[N]1,-4.1488,98.92,-0.21212,-0.03114,0.18098,0.147987,32.998,-758.287205,-758.278253,-758.277309,-758.322056,9
150570,NC(=S)NCC1CC1O,3.6603,91.23,-0.19556,0.00675,0.20231,0.156501,37.242,-779.317525,-779.307248,-779.306304,-779.354743,9
150571,NC(=S)NCC1CCC1,3.1311,98.2,-0.19835,0.00402,0.20237,0.181227,36.861,-743.396245,-743.386152,-743.385208,-743.433381,9
150572,NC(=S)NCC1CCN1,-3.0708,94.46,-0.20029,0.00369,0.20398,0.170152,35.991,-759.434655,-759.424684,-759.42374,-759.471492,9
150573,NC(=S)NCC1CCO1,-3.8562,91.51,-0.19884,0.00607,0.20491,0.157572,34.994,-779.321829,-779.311997,-779.311053,-779.358821,9
150574,NC(=S)NCC1CNC1,3.1291,93.89,-0.19857,0.00313,0.2017,0.170165,35.909,-759.432518,-759.422613,-759.421669,-759.469201,9
150575,NC(=S)NCC1COC1,-0.8217,89.99,-0.20515,-0.00406,0.20109,0.15741,34.969,-779.312539,-779.30259,-779.301646,-779.350145,9
150576,NC(=S)NCC1(N)CC1,-3.6044,95.52,-0.20026,0.00275,0.20301,0.169497,37.961,-759.443495,-759.433279,-759.432334,-759.480109,9
150577,NC(=S)NCC1(O)CC1,4.0397,91.23,-0.20099,0.00525,0.20624,0.155743,37.86,-779.318903,-779.308408,-779.307464,-779.356673,9
150578,C=CN(C(N)=S)C1CC1,4.5748,98.96,-0.20299,-0.01288,0.19011,0.156489,36.273,-742.179712,-742.169923,-742.168979,-742.214954,9
150579,NC(=S)N=C[CH]C1CC1,4.7165,108.98,-0.20579,-0.02633,0.17946,0.157464,35.931,-742.191822,-742.182001,-742.181057,-742.228087,9
150580,[CH2]C(=NC(N)=S)C1CC1,3.0443,98.28,-0.20299,-0.01865,0.18434,0.156989,36.269,-742.185286,-742.175523,-742.174579,-742.221456,9
150581,NC(=S)NCCC1CC1,-2.262,98.11,-0.19842,0.00419,0.20261,0.180506,37.919,-743.393381,-743.382885,-743.38194,-743.431089,9
150582,NC(=S)N=C[CH]C1CN1,2.9854,110.64,-0.20786,-0.03313,0.17473,0.14626,35.022,-758.234066,-758.224412,-758.223467,-758.270085,9
150583,[CH2]C(=NC(N)=S)C1CN1,1.8957,94.54,-0.20864,-0.02529,0.18335,0.145886,35.316,-758.224186,-758.214558,-758.213614,-758.260214,9
150584,NC(=S)NCCC1CN1,1.8403,93.29,-0.20579,0.00132,0.20711,0.169471,37.085,-759.43422,-759.423906,-759.422962,-759.471236,9
150585,NC(=S)N=C[CH]C1CO1,-4.3908,101.75,-0.20913,-0.0308,0.17833,0.133412,34.262,-778.115614,-778.106033,-778.105088,-778.151625,9
150586,[CH2]C(=NC(N)=S)C1CO1,3.2155,91.08,-0.20548,-0.02426,0.18122,0.133176,34.4,-778.111788,-778.10241,-778.101466,-778.14716,9
150587,NC(=S)NCCC1CO1,-0.0985,90.6,-0.20423,2e-05,0.20425,0.156761,36.111,-779.317001,-779.306885,-779.305941,-779.353962,9
150588,C=CCN(C=C)C(N)=S,1.046,102.22,-0.2063,-0.02761,0.17869,0.15597,36.962,-742.186458,-742.176257,-742.175313,-742.222897,9
150589,C#CCN(C=C)C(N)=S,1.2723,98.0,-0.20882,-0.0295,0.17932,0.13172,36.348,-740.952045,-740.94202,-740.941076,-740.988341,9
150590,C=CC[CH]C=NC(N)=S,1.0304,109.97,-0.20882,-0.02185,0.18697,0.155798,37.65,-742.201095,-742.190528,-742.189584,-742.238441,9
150591,C#CC[CH]C=NC(N)=S,-0.5692,103.93,-0.21134,-0.02349,0.18785,0.131793,37.046,-740.969468,-740.959121,-740.958177,-741.0063,9
150592,[CH2]C(CC=C)=NC(N)=S,-2.1606,101.3,-0.20507,-0.02005,0.18502,0.155779,37.594,-742.19291,-742.182542,-742.181598,-742.229922,9
150593,C#CCC([CH2])=NC(N)=S,1.5439,96.74,-0.20808,-0.0232,0.18488,0.1316,37.051,-740.961167,-740.950949,-740.950005,-740.998022,9
150594,C=CC(C=C)NC(N)=S,5.427,100.39,-0.19894,-0.02236,0.17658,0.156154,37.395,-742.190845,-742.180564,-742.17962,-742.22718,9
150595,C#CC(C=C)NC(N)=S,-1.6123,95.99,-0.20535,-0.00436,0.20099,0.131166,37.565,-740.956548,-740.946059,-740.945114,-740.99328,9
150596,C#CC(C#C)NC(N)=S,1.2796,93.3,-0.21142,-0.00699,0.20443,0.107071,36.779,-739.720605,-739.710336,-739.709392,-739.757309,9
150597,C=CC=CCNC(N)=S,-2.7746,112.05,-0.20132,-0.03457,0.16675,0.155931,37.6,-742.203478,-742.19288,-742.191935,-742.241444,9
150598,C#CC=CCNC(N)=S,-2.169,106.26,-0.20514,-0.03667,0.16847,0.131777,36.999,-740.969946,-740.959515,-740.958571,-741.007487,9
150599,C=CC(=C)CNC(N)=S,-2.2525,102.03,-0.20304,-0.03395,0.16909,0.155823,37.74,-742.196858,-742.186327,-742.185383,-742.234707,9
150600,C#CC(=C)CNC(N)=S,3.5079,97.78,-0.20125,-0.03995,0.1613,0.131881,37.024,-740.968518,-740.958238,-740.957294,-741.005501,9
150601,C=CC#CCNC(N)=S,-2.8607,104.95,-0.20329,-0.03106,0.17223,0.131137,33.402,-740.973146,-740.963524,-740.96258,-741.010099,9
150602,C#CC#CCNC(N)=S,2.5623,104.52,-0.20752,-0.03222,0.1753,0.107474,34.583,-739.746277,-739.736273,-739.735328,-739.783789,9
150603,C=CCCCNC(N)=S,2.2483,101.26,-0.19976,0.00284,0.2026,0.179323,39.242,-743.403575,-743.392384,-743.39144,-743.442551,9
150604,C#CCCCNC(N)=S,-1.9119,96.78,-0.1997,0.01047,0.21017,0.154338,35.387,-742.173931,-742.164025,-742.163081,-742.21014,9
150605,C=CCN(C=N)C(N)=S,-2.5066,97.34,-0.20753,-0.03375,0.17378,0.145474,35.055,-758.260869,-758.251193,-758.250249,-758.29686,9
150606,C#CCN(C=N)C(N)=S,-2.9047,93.78,-0.21155,-0.0363,0.17525,0.121227,34.416,-757.026538,-757.01705,-757.016106,-757.062304,9
150607,N#CC[CH]C=NC(N)=S,-2.5437,98.26,-0.22078,-0.0353,0.18548,0.121544,34.943,-757.077857,-757.067884,-757.066939,-757.114498,9
150608,[CH2]C(CC#N)=NC(N)=S,-1.8552,91.34,-0.21826,-0.03478,0.18348,0.121246,35.03,-757.067342,-757.057459,-757.056515,-757.104195,9
150609,C=CC(C#N)NC(N)=S,1.3958,90.48,-0.22043,-0.02235,0.19808,0.120839,35.477,-757.062259,-757.052158,-757.051214,-757.098746,9
150610,C#CC(C#N)NC(N)=S,-0.9736,88.19,-0.22647,-0.02177,0.2047,0.096576,34.76,-755.825326,-755.815403,-755.814459,-755.861744,9
150611,N#CC=CCNC(N)=S,2.0064,99.49,-0.217,-0.05989,0.15711,0.121439,34.932,-757.07473,-757.064645,-757.063701,-757.11213,9
150612,C=C(C#N)CNC(N)=S,-1.8078,93.43,-0.21207,-0.06088,0.15119,0.121544,34.919,-757.072318,-757.062399,-757.061455,-757.109346,9
150613,N#CC#CCNC(N)=S,1.8757,97.3,-0.21956,-0.05996,0.1596,0.097084,30.418,-755.844831,-755.836071,-755.835127,-755.879617,9
150614,N#CCCCNC(N)=S,-1.4461,91.59,-0.20755,0.00229,0.20984,0.144093,33.287,-758.28169,-758.272141,-758.271196,-758.317764,9
150615,C=CCN(C=O)C(N)=S,1.7,91.6,-0.21967,-0.04977,0.1699,0.133058,34.202,-778.159247,-778.149704,-778.148759,-778.19507,9
150616,C#CCN(C=O)C(N)=S,1.6512,87.89,-0.22339,-0.05302,0.17037,0.108853,33.528,-776.924334,-776.914972,-776.914027,-776.960187,9
150617,NC(=S)N=C[CH]CC=O,-0.6254,98.52,-0.21168,-0.02545,0.18623,0.13157,35.828,-778.150286,-778.13998,-778.139036,-778.18756,9
150618,NC(=S)N=C[CH]CCO,-0.7461,101.66,-0.21028,-0.0218,0.18848,0.155896,38.316,-779.335933,-779.325063,-779.324118,-779.373615,9
150619,[CH2]C(CC=O)=NC(N)=S,-0.6892,92.03,-0.21415,-0.03538,0.17877,0.131524,35.865,-778.138671,-778.128444,-778.1275,-778.176408,9
150620,[CH2]C(CCO)=NC(N)=S,-1.6363,94.0,-0.20641,-0.02186,0.18455,0.155945,38.287,-779.326425,-779.315722,-779.314778,-779.364071,9
150621,C=CC(C=O)NC(N)=S,5.0048,91.87,-0.20566,-0.05953,0.14613,0.132203,35.477,-778.137764,-778.127759,-778.126815,-778.173907,9
150622,NC(=S)NCC=CC=O,2.6148,96.69,-0.21539,-0.06421,0.15118,0.132372,35.488,-778.148576,-778.138392,-778.137447,-778.185955,9
150623,NC(=S)NCC=CCO,-1.9401,97.84,-0.20261,-0.00687,0.19574,0.155567,38.38,-779.327079,-779.316004,-779.315059,-779.366147,9
150624,C=C(C=O)CNC(N)=S,-0.9507,91.44,-0.21167,-0.07144,0.14023,0.131848,35.836,-778.142947,-778.132709,-778.131765,-778.180365,9
150625,C=C(CO)CNC(N)=S,0.8838,93.59,-0.20604,-0.00513,0.20091,0.155734,38.456,-779.329144,-779.31833,-779.317385,-779.367372,9
150626,NC(=S)NCC#CC=O,-0.665,93.78,-0.2139,-0.07315,0.14075,0.107153,31.472,-776.91156,-776.902218,-776.901274,-776.94774,9
150627,NC(=S)NCC#CCO,2.5283,93.68,-0.20625,-0.00164,0.20461,0.132152,37.336,-778.099424,-778.088462,-778.087518,-778.138293,9
150628,NC(=S)NCCCC=O,2.7746,91.76,-0.20905,-0.0226,0.18645,0.155621,37.293,-779.352078,-779.341307,-779.340363,-779.390282,9
150629,NC(=S)NCCCCO,-1.0033,93.76,-0.20282,0.00338,0.2062,0.179524,40.022,-780.538431,-780.526996,-780.526052,-780.577048,9
150630,C=CCN(N=C)C(N)=S,2.7971,100.64,-0.20719,-0.03536,0.17183,0.143787,36.242,-758.224584,-758.214578,-758.213633,-758.260442,9
150631,C#CCN(N=C)C(N)=S,-2.8859,96.71,-0.21112,-0.03804,0.17308,0.119806,35.458,-756.991155,-756.981431,-756.980487,-757.026399,9
150632,C=CN(C(N)=S)N1CC1,4.3174,97.15,-0.20507,-0.01891,0.18616,0.144894,35.034,-758.18771,-758.178452,-758.177508,-758.222039,9
150633,NC(=S)NCCN1CC1,5.3344,96.37,-0.19761,0.00881,0.20642,0.168862,36.8,-759.427274,-759.416889,-759.415944,-759.464867,9
150634,C=CN(CC#N)C(N)=S,1.3924,92.61,-0.22243,-0.04154,0.18089,0.121136,34.422,-757.057939,-757.048204,-757.04726,-757.094165,9
150635,C=CN(CC=O)C(N)=S,-5.6867,93.46,-0.21891,-0.03918,0.17973,0.131813,35.246,-778.132849,-778.122955,-778.122011,-778.168978,9
150636,C=CN(CCO)C(N)=S,-2.1692,95.24,-0.20868,-0.02984,0.17884,0.156342,37.581,-779.320993,-779.310569,-779.309625,-779.357451,9
150637,C=CO[CH]C=NC(N)=S,0.7812,107.39,-0.19703,-0.01314,0.18389,0.130485,35.216,-778.121162,-778.110939,-778.109995,-778.158663,9
150638,C=COC(=C)NC(N)=S,-1.9694,95.95,-0.21047,-0.02411,0.18636,0.131624,36.243,-778.123445,-778.113402,-778.112458,-778.159893,9
150639,C#CC(C=O)NC(N)=S,0.8346,88.24,-0.2185,-0.03831,0.18019,0.106874,35.742,-776.903252,-776.892946,-776.892002,-776.940268,9
150640,C=CC(CO)NC(N)=S,4.7412,94.61,-0.20038,-0.01595,0.18443,0.157198,37.271,-779.329887,-779.319703,-779.318759,-779.365877,9
150641,C#CC(CO)NC(N)=S,0.1142,89.9,-0.21101,-0.00577,0.20524,0.131434,38.113,-778.094323,-778.083617,-778.082673,-778.131112,9
150642,C=CC(=O)CNC(N)=S,3.1934,92.58,-0.19945,-0.07421,0.12524,0.131376,34.182,-778.157918,-778.148107,-778.147163,-778.194711,9
150643,C#CC(=O)CNC(N)=S,-2.3349,88.34,-0.20302,-0.07808,0.12494,0.107185,33.545,-776.918828,-776.909159,-776.908215,-776.95535,9
150644,C=CC(O)CNC(N)=S,2.8286,93.61,-0.19944,-0.00105,0.19839,0.155878,38.104,-779.332972,-779.322409,-779.321465,-779.370116,9
150645,C#CC(O)CNC(N)=S,-2.6288,90.14,-0.20094,0.00137,0.20231,0.131799,37.57,-778.099004,-778.088519,-778.087575,-778.136126,9
150646,C=COCCNC(N)=S,-1.0116,95.26,-0.20192,0.00742,0.20934,0.153786,32.783,-779.323044,-779.313714,-779.31277,-779.359179,9
150647,N=CN(C(N)=S)C1CC1,3.0175,93.6,-0.20841,-0.02366,0.18475,0.145706,34.918,-758.244867,-758.235384,-758.23444,-758.279846,9
150648,NC(=S)NC=NC1CC1,3.2415,108.52,-0.21403,-0.0384,0.17563,0.145581,34.939,-758.253178,-758.24359,-758.242646,-758.289036,9
150649,N=C(NC(N)=S)C1CC1,-3.9876,93.64,-0.19667,-0.02712,0.16955,0.145781,35.063,-758.243784,-758.234171,-758.233227,-758.279961,9
150650,C=CCN=CNC(N)=S,0.1648,101.77,-0.21418,-0.03055,0.18363,0.144126,36.581,-758.260175,-758.24974,-758.248796,-758.297507,9
150651,C#CCN=CNC(N)=S,-0.4609,98.01,-0.2178,-0.03496,0.18284,0.120188,35.869,-757.026697,-757.016514,-757.01557,-757.063456,9
150652,C=CCC(=N)NC(N)=S,2.8998,96.42,-0.19635,-0.02765,0.1687,0.144619,36.341,-758.252357,-758.242122,-758.241178,-758.289629,9
150653,C#CCC(=N)NC(N)=S,-4.9864,92.24,-0.19871,-0.0316,0.16711,0.120597,35.636,-757.022824,-757.012875,-757.011931,-757.059395,9
150654,NC(=S)N(C=O)C1CC1,2.7675,88.1,-0.21509,-0.03772,0.17737,0.1332,33.978,-778.142775,-778.133448,-778.132504,-778.177747,9
150655,NC(=S)NC(=O)C1CC1,-1.9024,90.67,-0.20419,-0.0393,0.16489,0.133557,34.063,-778.151533,-778.142076,-778.141132,-778.187589,9
150656,C=CCC(=O)NC(N)=S,-1.6577,91.82,-0.20801,-0.04231,0.1657,0.13194,35.577,-778.155699,-778.14551,-778.144566,-778.193337,9
150657,C#CCC(=O)NC(N)=S,0.3942,87.61,-0.20464,-0.0364,0.16824,0.106766,33.744,-776.921352,-776.911544,-776.910599,-776.959071,9
150658,C=CC1CN1NC(N)=S,5.8929,98.72,-0.19905,-0.01295,0.1861,0.143761,36.198,-758.198622,-758.188507,-758.187562,-758.235453,9
150659,C#CC1CN1NC(N)=S,5.2931,95.71,-0.20326,-0.003,0.20026,0.119791,35.476,-756.966823,-756.957032,-756.956088,-757.002899,9
150660,NC(=S)Nn1cccc1,-3.8794,90.73,-0.21261,-0.00293,0.20968,0.123012,30.488,-757.063273,-757.055199,-757.054255,-757.096885,9
150661,NC(=S)NN1CC=CC1,6.0684,93.89,-0.19682,-0.00058,0.19624,0.145891,33.908,-758.235265,-758.225897,-758.224953,-758.271803,9
150662,NC(=S)NN1CCCC1,-6.272,95.97,-0.19592,0.01639,0.21231,0.170326,35.288,-759.445533,-759.435717,-759.434772,-759.482469,9
150663,NC(=S)NNC1CCC1,0.4743,94.65,-0.21078,-0.00584,0.20494,0.169713,36.197,-759.414815,-759.405022,-759.404078,-759.450984,9
150664,C=NN(C(N)=S)C1CC1,-5.7892,96.44,-0.19232,-0.0235,0.16882,0.144331,35.163,-758.198886,-758.189445,-758.1885,-758.23368,9
150665,NC(=S)NN=CC1CC1,1.2815,101.86,-0.19752,-0.02809,0.16943,0.144329,35.502,-758.217243,-758.207356,-758.206412,-758.254142,9
150666,NC(=S)NNCC1CC1,-1.0212,93.94,-0.21058,-0.00536,0.20522,0.169231,37.134,-759.41108,-759.400933,-759.399989,-759.447708,9
150667,C=CCC=NNC(N)=S,2.2887,106.38,-0.20001,-0.0331,0.16691,0.143192,36.775,-758.224834,-758.21441,-758.213466,-758.262183,9
150668,C#CCC=NNC(N)=S,1.7794,100.65,-0.20298,-0.03431,0.16867,0.119167,36.153,-756.992749,-756.982568,-756.981624,-757.029466,9
150669,C=CCCNNC(N)=S,0.6392,97.76,-0.21249,-0.00748,0.20501,0.168097,38.428,-759.420293,-759.409493,-759.408549,-759.457946,9
150670,C#CCCNNC(N)=S,1.173,93.36,-0.21549,-0.01048,0.20501,0.144123,37.806,-758.190102,-758.179523,-758.178579,-758.227237,9
150671,NC(=S)N(O)C1CCC1,3.6501,94.03,-0.2133,-0.00674,0.20656,0.156601,35.558,-779.277002,-779.267467,-779.266523,-779.312517,9
150672,NC(=S)NOC1CCC1,-0.8398,91.47,-0.20548,-0.01176,0.19372,0.156324,35.495,-779.266377,-779.256682,-779.255738,-779.302595,9
150673,NC(=S)N(O)CC1CC1,4.0325,93.04,-0.21252,-0.00365,0.20887,0.155769,36.569,-779.27139,-779.261395,-779.260451,-779.307932,9
150674,NC(=S)NOCC1CC1,-0.9004,91.25,-0.20636,-0.01155,0.19481,0.155829,36.424,-779.260545,-779.250475,-779.249531,-779.297238,9
150675,C=CC=CN(O)C(N)=S,-0.4488,111.3,-0.20604,-0.03851,0.16753,0.131385,36.657,-778.087511,-778.077353,-778.076409,-778.123397,9
150676,C#CC=CN(O)C(N)=S,-0.6535,103.86,-0.21338,-0.04218,0.1712,0.107207,36.079,-776.854048,-776.844059,-776.843115,-776.889603,9
150677,C=CC(=C)N(O)C(N)=S,-2.0978,94.79,-0.19841,-0.03476,0.16365,0.130667,37.018,-778.071758,-778.061562,-778.060618,-778.108042,9
150678,C#CC(=C)N(O)C(N)=S,-2.5166,91.19,-0.204,-0.04208,0.16192,0.106501,36.335,-776.840186,-776.830142,-776.829198,-776.876206,9
150679,C=CCCN(O)C(N)=S,-0.2606,93.66,-0.20395,-0.00241,0.20154,0.154977,38.121,-779.281979,-779.27133,-779.270386,-779.319089,9
150680,C#CCCN(O)C(N)=S,-0.4099,90.48,-0.20834,-0.00644,0.2019,0.130951,37.5,-778.052216,-778.041782,-778.040837,-778.088814,9
150681,C=CCCONC(N)=S,0.4986,94.63,-0.20769,-0.01341,0.19428,0.154707,37.701,-779.270495,-779.259766,-779.258821,-779.308322,9
150682,C#CCCONC(N)=S,-1.1423,90.12,-0.2106,-0.01659,0.19401,0.130783,37.029,-778.040146,-778.029651,-778.028707,-778.077454,9
150683,NCS(=O)(=O)N1CCC1,-0.2599,78.81,-0.2497,0.05671,0.30641,0.155556,35.321,-816.390315,-816.380497,-816.379553,-816.425876,9
150684,NCS(=O)(=O)NC1CC1,2.7657,79.1,-0.25175,0.05717,0.30892,0.154479,36.93,-816.387942,-816.377773,-816.376829,-816.423981,9
150686,C#CCNS(=O)(=O)CN,0.2495,78.16,-0.26681,0.024,0.29081,0.129776,37.242,-815.166066,-815.155586,-815.154642,-815.202671,9
150687,NCS(=O)(=O)NCCO,0.3318,75.37,-0.26294,0.05361,0.31655,0.15408,38.531,-853.535261,-853.524289,-853.523345,-853.57273,9
150688,C=CN(O)S(=O)(=O)CN,3.3117,77.29,-0.2187,0.02417,0.24287,0.129721,36.739,-852.279718,-852.269682,-852.268738,-852.314834,9
150689,NCS(=O)(=O)OC1CC1,0.0167,75.73,-0.25925,0.04689,0.30614,0.141707,35.962,-836.270024,-836.25991,-836.258966,-836.306442,9
150690,C=CCOS(=O)(=O)CN,-0.5415,78.68,-0.26481,-0.00206,0.26275,0.141414,36.83,-836.283123,-836.272613,-836.271669,-836.320131,9
150691,C#CCOS(=O)(=O)CN,0.4019,75.03,-0.26775,0.00909,0.27684,0.117396,36.12,-835.047726,-835.037468,-835.036524,-835.084261,9
150692,NN1C(=S)NCC2CC21,-4.6739,91.21,-0.20247,-0.00053,0.20194,0.148717,32.131,-758.223693,-758.215199,-758.214255,-758.257286,9
150693,NN1C2CC2CS1(=O)=O,5.5076,74.94,-0.24799,0.05371,0.3017,0.13297,32.439,-815.166611,-815.158283,-815.157338,-815.199573,9
150694,NN1C2CC2OS1(=O)=O,-3.7919,66.41,-0.26919,0.04079,0.30998,0.109346,30.523,-851.09688,-851.088967,-851.088023,-851.129481,9
150695,NN1C(=S)NC2CC1C2,6.8171,91.14,-0.18415,0.01042,0.19457,0.148065,31.978,-758.208702,-758.200292,-758.199348,-758.243163,9
150696,NN1C(=S)NC2CCC21,6.5552,91.51,-0.19113,0.00723,0.19836,0.147938,31.983,-758.221341,-758.212881,-758.211936,-758.255051,9
150697,NN1C2CC(C2)S1(=O)=O,-3.6696,74.43,-0.25699,0.04664,0.30363,0.134271,31.05,-815.16294,-815.155295,-815.154351,-815.194796,9
150698,NN1CC2(CC2)NC1=S,4.5181,93.06,-0.20437,0.00881,0.21318,0.146113,29.929,-758.223696,-758.215895,-758.21495,-758.256504,9
150699,NN1CC2CC2NC1=S,-4.7623,91.09,-0.20254,-3e-05,0.20251,0.148636,32.189,-758.223935,-758.215398,-758.214454,-758.257658,9
150700,NN1CC2CC2S1(=O)=O,4.1276,74.67,-0.25521,0.0503,0.30551,0.133519,32.07,-815.16868,-815.16047,-815.159526,-815.201354,9
150701,NN1CC2CCN2C1=S,-4.2281,91.82,-0.19303,-0.0038,0.18923,0.148057,31.139,-758.207443,-758.199027,-758.198082,-758.241331,9
150702,Nn1cc2ccsc2c1,-2.4212,91.35,-0.18364,0.00362,0.18726,0.112871,29.38,-739.79362,-739.786218,-739.785274,-739.82552,9
150703,Nn1cc2ccsc2n1,1.266,86.82,-0.20956,-0.011,0.19856,0.10155,27.857,-755.840863,-755.833697,-755.832753,-755.872673,9
150704,Nn1cc2ncsc2c1,2.635,87.44,-0.20089,-0.01319,0.1877,0.101362,28.213,-755.849366,-755.842159,-755.841215,-755.881152,9
150705,NN1CC2OC2S1(=O)=O,3.1902,67.76,-0.2599,0.04145,0.30135,0.108981,30.656,-851.083639,-851.075548,-851.074604,-851.116419,9
150706,Nn1cc2sccc2n1,-1.1232,86.86,-0.21173,-0.01618,0.19555,0.101671,27.795,-755.841214,-755.834073,-755.833129,-755.872989,9
150707,Nn1ccc2ccsc21,0.3176,88.39,-0.20026,0.0113,0.21156,0.112939,29.174,-739.794387,-739.786947,-739.786003,-739.826421,9
150708,NN1C=CC2CN2C1=S,3.0905,92.22,-0.21589,-0.05062,0.16527,0.12409,30.224,-757.001197,-756.993171,-756.992227,-757.034394,9
150709,C=C1C2CN2C(=S)N1N,-3.5325,95.69,-0.222,-0.04673,0.17527,0.123224,30.918,-757.007202,-756.998928,-756.997984,-757.040566,9
150710,NN1CCC2CN2C1=S,5.1409,92.53,-0.18828,-0.00923,0.17905,0.147553,31.91,-758.195579,-758.187071,-758.186127,-758.229243,9
150711,Nn1ccc2cnsc21,2.7796,83.9,-0.21527,-0.00947,0.2058,0.101528,27.847,-755.845237,-755.838034,-755.83709,-755.877107,9
150712,Nn1ccc2cscc21,3.2283,91.38,-0.18241,-0.01405,0.16836,0.1124,29.462,-739.790027,-739.782545,-739.7816,-739.822243,9
150713,Nn1ccc2ncsc21,-1.1832,84.71,-0.20845,-0.01001,0.19844,0.101341,28.087,-755.848335,-755.841069,-755.840125,-755.880276,9
150714,Nn1ccc2nscc21,-4.6559,86.87,-0.20755,-0.0329,0.17465,0.101008,28.07,-755.84204,-755.834832,-755.833888,-755.874022,9
150715,Nn1ccc2sccc21,3.1347,90.08,-0.19372,0.00171,0.19543,0.112916,29.231,-739.797634,-739.79021,-739.789266,-739.829616,9
150716,Nn1ccc2scnc21,-0.7409,85.68,-0.20773,-0.01984,0.18789,0.101629,27.931,-755.856762,-755.849519,-755.848575,-755.888674,9
150717,Nn1ccc2sncc21,-5.2293,85.37,-0.2174,-0.01997,0.19743,0.101507,27.882,-755.84688,-755.839683,-755.838739,-755.878733,9
150718,[NH]C1=C(Cl)C=CCN1N,-1.1983,86.27,-0.20246,-0.04212,0.16034,0.112952,30.117,-818.461073,-818.453005,-818.452061,-818.494282,9
150719,Nn1cccc(Cl)c1=O,-2.5928,81.45,-0.22294,-0.04948,0.17346,0.100355,27.185,-838.364034,-838.356803,-838.355859,-838.396339,9
150720,C=Cc1cn(N)sc1=O,-2.7719,93.09,-0.20855,-0.04163,0.16692,0.109326,32.504,-776.910549,-776.901502,-776.900557,-776.94528,9
150721,C#Cc1cn(N)sc1=O,-3.8323,90.03,-0.21383,-0.03816,0.17567,0.085087,30.024,-775.678746,-775.670696,-775.669751,-775.711679,9
150722,C=Cc1c(Cl)ccn1N,-4.1124,91.72,-0.19693,-0.01469,0.18224,0.122964,32.251,-802.386552,-802.377828,-802.376884,-802.42045,9
150723,C#Cc1c(Cl)ccn1N,-2.8065,88.08,-0.21057,-0.01582,0.19475,0.09882,31.58,-801.158961,-801.150358,-801.149414,-801.192601,9
150724,Nn1ccc(Cl)c1CO,3.6463,80.42,-0.21289,0.01655,0.22944,0.123372,32.344,-839.516289,-839.507492,-839.506548,-839.550298,9
150725,[NH]C1=CC(Cl)C=CN1N,0.3357,87.46,-0.20552,-0.04216,0.16336,0.112798,30.237,-818.462539,-818.454449,-818.453505,-818.495762,9
150726,Nn1ccc(Cl)cc1=O,0.5152,81.77,-0.22974,-0.04978,0.17996,0.100223,27.302,-838.367366,-838.360119,-838.359175,-838.399715,9
150727,NN1C=CC=CNC1=S,2.3522,96.99,-0.1926,-0.06993,0.12267,0.124607,29.519,-757.030284,-757.022655,-757.021711,-757.062893,9
150728,C=C1C=CN(N)C(=S)N1,1.9487,99.64,-0.20698,-0.03801,0.16897,0.124384,31.814,-757.056153,-757.047747,-757.046802,-757.089546,9
150729,NN1C=CCCNC1=S,-3.9303,96.7,-0.20782,-0.02541,0.18241,0.148929,32.583,-758.236017,-758.227387,-758.226442,-758.269814,9
150730,C=C1C=CNC(=S)N1N,-2.2411,97.72,-0.20394,-0.03586,0.16808,0.124304,31.874,-757.053176,-757.044696,-757.043751,-757.086828,9
150731,C=C1CCNC(=S)N1N,3.6463,97.92,-0.20781,-0.0194,0.18841,0.148042,33.382,-758.245793,-758.236884,-758.23594,-758.279897,9
150732,NN1CC=CCNC1=S,-4.0127,92.75,-0.20668,-0.01776,0.18892,0.148332,32.661,-758.224162,-758.215328,-758.214383,-758.258478,9
150733,C=C1CNC(=S)N(N)C1,-4.7729,94.8,-0.20083,-0.00871,0.19212,0.147436,33.646,-758.234664,-758.225382,-758.224438,-758.269714,9
150734,NN1CCC=CNC1=S,3.8553,96.24,-0.20684,-0.02398,0.18286,0.148853,32.618,-758.23787,-758.229137,-758.228193,-758.271831,9
150735,C=C1CCN(N)C(=S)N1,-3.3349,99.02,-0.20998,-0.02178,0.1882,0.147919,33.43,-758.248982,-758.240052,-758.239108,-758.283071,9
150736,NN1CCCCNC1=S,-4.4579,95.12,-0.20325,-0.01211,0.19114,0.172564,34.067,-759.439089,-759.430089,-759.429144,-759.473202,9
150737,[CH2]C1=C[CH]N(N)S1(=O)=O,-0.1283,81.08,-0.22685,-0.05245,0.1744,0.10885,32.065,-813.985447,-813.977015,-813.97607,-814.018578,9
150738,NN1C=CCCS1(=O)=O,-2.1514,77.25,-0.22471,0.01727,0.24198,0.133324,32.95,-815.194263,-815.185597,-815.184653,-815.227922,9
150739,C=C1C=CS(=O)(=O)N1N,-2.9198,80.21,-0.23479,-0.06222,0.17257,0.109076,31.87,-813.988027,-813.979696,-813.978752,-814.021018,9
150740,C=C1CCS(=O)(=O)N1N,2.1414,78.61,-0.22554,0.01559,0.24113,0.132656,33.525,-815.195041,-815.186251,-815.185307,-815.228786,9
150741,NN1CC=CCS1(=O)=O,-2.9149,76.39,-0.25038,-0.00276,0.24762,0.133111,32.758,-815.188279,-815.17973,-815.178786,-815.221377,9
150742,C=C1CN(N)S(=O)(=O)C1,-3.2253,78.73,-0.25904,-0.01736,0.24168,0.132303,33.407,-815.184352,-815.175527,-815.174582,-815.218704,9
150743,C=CC1CN(N)S1(=O)=O,-1.401,81.11,-0.25978,-0.01929,0.24049,0.131733,34.018,-815.170895,-815.161657,-815.160712,-815.205358,9
150744,C#CC1CN(N)S1(=O)=O,-0.9635,77.05,-0.26352,-0.00784,0.25568,0.107665,33.324,-813.935576,-813.926568,-813.925624,-813.969543,9
150745,NN1CCC=CS1(=O)=O,-3.9203,77.61,-0.25611,-0.02974,0.22637,0.133382,32.643,-815.185067,-815.176589,-815.175645,-815.218137,9
150746,C=C1CCN(N)S1(=O)=O,-1.358,78.72,-0.25763,-0.03606,0.22157,0.132678,33.328,-815.182122,-815.173281,-815.172337,-815.216217,9
150747,NN1CCCCS1(=O)=O,-3.3779,78.33,-0.24936,0.05493,0.30429,0.1574,34.097,-816.401303,-816.39256,-816.391616,-816.434488,9
150748,C=CC1=CN(N)C([NH])=[SH]1,-0.1411,98.92,-0.19274,-0.02608,0.16666,0.12186,33.359,-757.033415,-757.024357,-757.023412,-757.067495,9
150749,C=CC1=C[SH]=C([NH])N1N,-1.2172,95.08,-0.19085,-0.0335,0.15735,0.121618,33.448,-757.029386,-757.020261,-757.019317,-757.06385,9
150750,C=Cc1cn(N)c(=O)s1,0.4486,92.14,-0.20939,-0.03316,0.17623,0.1098,32.245,-776.938641,-776.929739,-776.928794,-776.972662,9
150751,C=C[C]1C=[SH]C(=O)N1N,-2.8259,89.61,-0.20775,-0.03902,0.16873,0.109658,32.26,-776.935475,-776.926533,-776.925589,-776.96984,9
150752,C#Cc1cn(N)cc1Cl,-3.7185,87.12,-0.21772,-0.00018,0.21754,0.098783,31.738,-801.154749,-801.146189,-801.145245,-801.188329,9
150753,C=Cc1cc(Cl)cn1N,1.5857,93.92,-0.19932,-0.01835,0.18097,0.122769,32.371,-802.387795,-802.37902,-802.378075,-802.42187,9
150754,C#Cc1cc(Cl)cn1N,-3.194,89.66,-0.21177,-0.01706,0.19471,0.098796,31.637,-801.158759,-801.150154,-801.149209,-801.192413,9
150755,Nn1cc(Cl)cc1CO,1.3332,81.39,-0.2114,0.02093,0.23233,0.122683,32.942,-839.514538,-839.505424,-839.50448,-839.549247,9
150756,[NH]C1=CC=C(Cl)CN1N,0.3339,87.42,-0.20089,-0.04444,0.15645,0.11282,30.24,-818.457846,-818.449714,-818.44877,-818.491134,9
150757,Nn1cc(Cl)ccc1=O,-0.6571,81.4,-0.2228,-0.0522,0.1706,0.100239,27.319,-838.362644,-838.355369,-838.354425,-838.395028,9
150758,C=Cc1cn(N)cc1Cl,3.3297,90.81,-0.20792,-0.01168,0.19624,0.122643,32.461,-802.384959,-802.37605,-802.375106,-802.419594,9
150759,C=Cc1nn(N)cc1Cl,2.2281,86.75,-0.22564,-0.02552,0.20012,0.111501,30.923,-818.433252,-818.424673,-818.423729,-818.467268,9
150760,Nn1cc(Cl)c(CO)c1,-3.5462,80.63,-0.21631,0.02349,0.2398,0.122798,32.912,-839.514066,-839.504958,-839.504014,-839.548793,9
150761,C#Cc1nn(N)cc1Cl,2.3195,83.1,-0.23611,-0.02015,0.21596,0.0874,30.213,-817.19898,-817.190652,-817.189708,-817.232486,9
150762,Nn1ccc(=O)c(Cl)c1,7.5358,81.88,-0.22239,-0.02696,0.19543,0.100514,29.399,-838.342333,-838.33442,-838.333476,-838.375332,9
150763,NN1C=CC(O)S1(=O)=O,0.4943,71.03,-0.24557,-0.0115,0.23407,0.108621,32.689,-851.117819,-851.109106,-851.108162,-851.15132,9
150764,NN1C=CCOS1(=O)=O,-2.3407,69.31,-0.23447,0.00069,0.23516,0.109785,30.911,-851.121225,-851.113076,-851.112132,-851.154103,9
150765,C=C1COS(=O)(=O)N1N,5.3117,70.23,-0.24315,-0.00148,0.24167,0.108698,31.835,-851.117504,-851.108973,-851.108028,-851.151098,9
150766,NN1CC(CO)S1(=O)=O,1.5595,72.49,-0.26476,0.03477,0.29953,0.131347,34.945,-852.297712,-852.288045,-852.287101,-852.332686,9
150767,NN1CCC(O)S1(=O)=O,0.8874,71.36,-0.26122,0.031,0.29222,0.132536,33.983,-852.318238,-852.309264,-852.308319,-852.352345,9
150768,NN1CCCOS1(=O)=O,4.721,70.63,-0.26202,0.05158,0.3136,0.133322,32.69,-852.315844,-852.307191,-852.306247,-852.349259,9
150769,C=CC1CNC(=S)N1N,3.9081,92.85,-0.20762,-0.00309,0.20453,0.147165,33.754,-758.230904,-758.221652,-758.220708,-758.265815,9
150770,C#CC1CNC(=S)N1N,3.5025,89.4,-0.21051,-0.00804,0.20247,0.123069,33.095,-756.998793,-756.9897,-756.988756,-757.033162,9
150771,C=CC1CN(N)C(=S)N1,4.1834,95.74,-0.20854,-0.01407,0.19447,0.147021,33.801,-758.234758,-758.225426,-758.224482,-758.269694,9
150772,C#CC1CN(N)C(=S)N1,-3.8351,90.27,-0.21185,-0.00931,0.20254,0.123188,32.921,-756.999723,-756.990685,-756.989741,-757.034117,9
150773,C=CN1CCN(N)C1=S,0.7914,98.68,-0.21579,-0.02104,0.19475,0.147138,33.399,-758.239242,-758.230012,-758.229068,-758.273663,9
150774,NN1C=COCS1(=O)=O,-1.3806,70.13,-0.2294,0.0131,0.2425,0.109218,31.488,-851.104226,-851.095834,-851.094889,-851.137513,9
150775,C=C1OCS(=O)(=O)N1N,-0.7013,72.12,-0.22339,0.01676,0.24015,0.108088,32.212,-851.107002,-851.098329,-851.097384,-851.140676,9
150776,NN1C(CO)CS1(=O)=O,5.066,72.22,-0.26328,0.03995,0.30323,0.131165,34.961,-852.300167,-852.290608,-852.289664,-852.335042,9
150777,NN1CC(O)CS1(=O)=O,-2.2702,71.39,-0.26267,0.042,0.30467,0.132443,34.04,-852.318665,-852.309626,-852.308681,-852.352959,9
150778,NN1CCOCS1(=O)=O,-2.4575,71.96,-0.25814,0.03824,0.29638,0.133162,32.62,-852.310131,-852.301574,-852.30063,-852.343263,9
150779,C=CC1CS(=O)(=O)N1N,-3.3183,79.99,-0.26125,-0.00911,0.25214,0.131454,34.118,-815.17109,-815.161913,-815.160969,-815.20552,9
150780,C#CC1CS(=O)(=O)N1N,2.7831,75.85,-0.26778,0.00636,0.27414,0.107535,33.327,-813.935027,-813.926113,-813.925168,-813.968908,9
150781,C#CC1=C[SH]=C([NH])N1N,-0.8493,92.25,-0.19855,-0.0274,0.17115,0.097489,32.843,-755.795714,-755.786802,-755.785858,-755.829523,9
150782,C#CC1=CN(N)C([NH])=[SH]1,-0.02,94.99,-0.19907,-0.02376,0.17531,0.097846,32.728,-755.799894,-755.791022,-755.790078,-755.833656,9
150783,C#C[C]1C=[SH]C(=O)N1N,-2.5572,86.83,-0.21663,-0.03355,0.18308,0.085596,31.606,-775.701827,-775.693122,-775.692178,-775.735508,9
150784,C#Cc1cn(N)c(=O)s1,0.5048,88.43,-0.21671,-0.03163,0.18508,0.085802,31.582,-775.704866,-775.696171,-775.695227,-775.738537,9
150785,Nn1cnc2ccsc21,0.2762,83.83,-0.21273,0.00196,0.21469,0.101653,27.825,-755.851559,-755.844351,-755.843406,-755.883447,9
150786,Nn1cnc2cscc21,-3.1829,86.29,-0.20331,-0.02413,0.17918,0.101234,28.069,-755.848208,-755.840992,-755.840048,-755.88011,9
150787,Nn1cnc2sccc21,-3.4163,85.08,-0.20916,-0.00905,0.20011,0.10154,27.917,-755.853388,-755.84616,-755.845216,-755.885262,9
150788,NN1C(=O)C=CS1(=O)=O,-1.7843,67.95,-0.28203,-0.08938,0.19265,0.085443,30.165,-849.944886,-849.936516,-849.935572,-849.978537,9
150789,NN1C(=O)CCS1(=O)=O,-1.6849,68.94,-0.27151,-0.01072,0.26079,0.1092,31.682,-851.162214,-851.153469,-851.152525,-851.196112,9
150790,NN1C(=S)NCC12CC2,4.1465,92.26,-0.20722,0.00074,0.20796,0.147502,33.073,-758.225482,-758.216746,-758.215802,-758.259147,9
150791,[CH2]c1[nH]c(=S)n(N)c1[CH2],-2.6763,102.37,-0.2165,-0.05433,0.16217,0.12274,33.195,-757.053219,-757.044305,-757.043361,-757.087144,9
150792,Nn1ncc2ccsc21,-0.0149,84.7,-0.21652,0.0009,0.21742,0.101633,27.807,-755.83882,-755.831581,-755.830637,-755.870744,9
150793,Nn1ncc2cscc21,-0.5109,87.08,-0.19857,-0.03813,0.16044,0.101007,28.104,-755.830527,-755.823255,-755.822311,-755.86262,9
150794,Nn1ncc2sccc21,-0.6694,85.52,-0.22047,-0.01858,0.20189,0.101769,27.714,-755.842042,-755.834851,-755.833907,-755.873914,9
150795,C=Cc1c(Cl)cnn1N,-1.9804,86.32,-0.22445,-0.03278,0.19167,0.111744,30.778,-818.433359,-818.424812,-818.423868,-818.467294,9
150796,C#Cc1c(Cl)cnn1N,2.0774,83.18,-0.23399,-0.03092,0.20307,0.087361,30.217,-817.199216,-817.190796,-817.189852,-817.232848,9
150797,NN1[SH]=CC2CCN=C21,-0.7299,90.02,-0.18924,-0.02037,0.16887,0.123691,30.366,-757.013094,-757.004999,-757.004055,-757.046117,9
150798,C#CC1=[SH]N(N)C([NH])=C1,-1.9425,94.68,-0.20347,-0.05882,0.14465,0.097359,32.639,-755.776332,-755.767437,-755.766493,-755.810199,9
150799,C#CC1=[SH]N(N)C(=O)[CH]1,-1.9638,88.53,-0.22562,-0.06379,0.16183,0.085038,31.662,-775.68197,-775.673037,-775.672093,-775.7166,9
150800,C=CC1=C([NH])N(N)[SH]=C1,-1.4945,95.63,-0.19674,-0.04676,0.14998,0.121265,33.334,-757.007771,-756.998587,-756.997643,-757.04238,9
150801,C#CC1=C([NH])N(N)[SH]=C1,-0.8596,92.73,-0.20301,-0.04786,0.15515,0.097461,32.561,-755.778954,-755.770111,-755.769167,-755.812736,9
150802,C=CC1=[SH]N(N)C([NH])=C1,-2.5056,96.69,-0.19745,-0.05826,0.13919,0.121288,33.379,-757.007805,-756.998571,-756.997627,-757.042776,9
150803,C=C[C]1C=[SH]N(N)C1=O,0.0952,90.92,-0.21391,-0.05213,0.16178,0.109169,32.291,-776.915641,-776.906485,-776.905541,-776.950676,9
150804,C#C[C]1C=[SH]N(N)C1=O,0.7335,87.76,-0.22108,-0.05097,0.17011,0.085146,31.642,-775.682289,-775.673434,-775.67249,-775.716514,9
150805,C=CC1=[SH]N(N)C(=O)[CH]1,2.2164,91.32,-0.21934,-0.06319,0.15615,0.10899,32.397,-776.914112,-776.904836,-776.903891,-776.949944,9
150806,C=Cc1cc(=O)sn1N,-4.045,92.96,-0.21888,-0.05963,0.15925,0.109333,32.508,-776.910695,-776.901759,-776.900815,-776.945094,9
150807,C#Cc1cc(=O)sn1N,-4.1993,90.33,-0.22389,-0.06046,0.16343,0.085062,31.935,-775.675549,-775.666758,-775.665814,-775.709573,9
150808,N[N]C1=[SH]N2CC[C]2[CH]1,-2.7187,94.92,-0.17737,-0.02237,0.155,0.122659,31.146,-756.981779,-756.973533,-756.972589,-757.014899,9
150809,NC(=S)N(N)C1CCC1,-2.9272,95.41,-0.19361,0.01478,0.20839,0.169803,36.472,-759.418354,-759.408482,-759.407537,-759.454217,9
150810,NNc1ccc(Cl)cc1,-4.4846,90.96,-0.19977,-0.00282,0.19695,0.124678,31.08,-802.418226,-802.410029,-802.409085,-802.451527,9
150811,NNc1ccc(Cl)cn1,-1.1405,86.81,-0.21422,-0.02975,0.18447,0.113192,30.143,-818.476077,-818.46791,-818.466966,-818.509393,9
150812,NN=c1ccc(Cl)co1,-0.0469,86.67,-0.19405,-0.06036,0.13369,0.099545,29.766,-838.312815,-838.30471,-838.303766,-838.346232,9
150813,C=CC1=CC([N]N)=[SH]N1,-1.7757,104.95,-0.18538,-0.04912,0.13626,0.12147,33.343,-757.015118,-757.006125,-757.00518,-757.049157,9
150814,C=Cc1cc(NN)ns1,1.289,94.53,-0.21164,-0.0511,0.16054,0.122377,32.828,-757.034001,-757.025007,-757.024063,-757.068378,9
150815,NN=c1cc(Cl)cco1,0.5861,88.6,-0.18992,-0.0489,0.14102,0.099773,29.572,-838.325122,-838.317236,-838.316292,-838.35814,9
150816,C=Cn1ccc(=NN)s1,-1.4031,105.22,-0.1749,-0.03324,0.14166,0.120798,33.518,-756.998282,-756.989019,-756.988075,-757.033126,9
150817,N[N]C1=C(Cl)CNC=C1,-3.3959,89.79,-0.17174,-0.01055,0.16119,0.112704,30.97,-818.448633,-818.440415,-818.43947,-818.481779,9
150818,C#CC1=CC([N]N)=[SH]N1,1.4972,100.31,-0.18875,-0.0464,0.14235,0.097222,32.778,-755.779795,-755.770933,-755.769989,-755.813628,9
150819,N[N]C1=C(Cl)COC=C1,-0.1965,84.85,-0.19474,-0.0266,0.16814,0.100212,29.393,-838.31414,-838.306288,-838.305344,-838.347093,9
150820,N[N]C1=C[CH]OS1(=O)=O,4.3928,74.81,-0.23558,-0.0647,0.17088,0.085083,30.277,-849.928315,-849.920108,-849.919164,-849.961619,9
150821,NN=C1CCOS1(=O)=O,-4.9199,72.64,-0.25686,-0.03459,0.22227,0.109265,31.367,-851.130148,-851.1217,-851.120755,-851.163732,9
150822,C=Cc1sccc1NN,-2.3413,100.96,-0.18613,-0.02576,0.16037,0.133612,33.96,-740.970473,-740.961255,-740.96031,-741.005436,9
150823,[NH][CH]c1sccc1NN,4.1866,95.95,-0.19857,-0.03713,0.16144,0.122892,32.603,-757.029244,-757.020386,-757.019442,-757.063376,9
150824,C=CN1[SH]=CC=C1[N]N,0.4553,98.06,-0.17877,-0.03828,0.14049,0.120868,33.246,-757.001588,-756.992384,-756.99144,-757.036158,9
150825,C#Cc1cc(NN)ns1,-0.9112,92.04,-0.21781,-0.05043,0.16738,0.098474,32.064,-755.802096,-755.793422,-755.792478,-755.835749,9
150826,NN=C1CCS(=O)(=O)O1,3.5844,71.56,-0.237,-0.00019,0.23681,0.10891,31.468,-851.141173,-851.132711,-851.131767,-851.17485,9
150827,NN=C1COS(=O)(=O)C1,-4.8486,71.62,-0.25276,-0.02338,0.22938,0.10887,31.377,-851.135184,-851.1268,-851.125856,-851.168694,9
150828,NNc1ncccc1Cl,-0.7164,85.41,-0.21593,-0.0271,0.18883,0.113262,30.121,-818.477224,-818.469065,-818.46812,-818.510491,9
150829,C=CC1=CNC([N]N)=[SH]1,-0.3657,98.78,-0.18499,-0.02711,0.15788,0.121372,33.468,-757.024362,-757.015003,-757.014059,-757.059418,9
150830,C=CC1=C[SH]=C([N]N)N1,-1.8467,97.94,-0.18144,-0.03286,0.14858,0.120964,33.998,-757.027045,-757.017507,-757.016563,-757.062408,9
150831,C#CC1=C[SH]=C([N]N)N1,-1.4255,95.22,-0.19199,-0.02626,0.16573,0.097006,33.243,-755.796201,-755.786874,-755.78593,-755.831891,9
150832,C#CC1=CNC([N]N)=[SH]1,-0.4738,96.19,-0.19327,-0.02296,0.17031,0.097479,32.771,-755.795292,-755.786216,-755.785272,-755.829729,9
150833,C=Cc1csnc1NN,-1.8339,92.8,-0.21252,-0.03931,0.17321,0.122565,32.627,-757.031684,-757.022818,-757.021873,-757.065807,9
150834,C#Cc1csnc1NN,1.1289,90.04,-0.21426,-0.03852,0.17574,0.09839,32.153,-755.804309,-755.795616,-755.794671,-755.83798,9
150835,N[N]C1=C(Cl)CC=CO1,-1.5335,86.72,-0.19014,-0.04828,0.14186,0.099834,29.485,-838.321122,-838.313265,-838.312321,-838.354089,9
150836,C=CC1=COC([N]N)=[SH]1,1.8738,92.83,-0.1886,-0.0341,0.1545,0.109151,32.31,-776.89243,-776.883542,-776.882597,-776.926647,9
150837,C=CC1=C[SH]=C([N]N)O1,1.4733,93.88,-0.19434,-0.04369,0.15065,0.108497,32.518,-776.897096,-776.887879,-776.886935,-776.932586,9
150838,C#CC1=C[SH]=C([N]N)O1,0.732,91.26,-0.20985,-0.03609,0.17376,0.084694,31.561,-775.662606,-775.653734,-775.65279,-775.697193,9
150839,C#CC1=COC([N]N)=[SH]1,1.0467,91.01,-0.19475,-0.03289,0.16186,0.085204,31.62,-775.662217,-775.653603,-775.652659,-775.695885,9
150840,N[N]C1=C[CH]S(=O)(=O)O1,-4.6073,76.04,-0.24099,-0.0836,0.15739,0.085163,30.037,-849.930891,-849.922811,-849.921867,-849.964056,9
150841,N[N]C1=[SH]CC2CCN12,2.9241,91.52,-0.17201,0.013,0.18501,0.1227,31.373,-756.999017,-756.990546,-756.989602,-757.032603,9
150842,C=CN1C=C[SH]=C1[N]N,-0.8924,96.0,-0.18086,-0.00789,0.17297,0.121258,33.279,-757.021481,-757.012305,-757.011361,-757.056173,9
150843,C=CC1=CN[SH]=C1[N]N,-0.331,97.37,-0.18512,-0.02812,0.157,0.12109,33.623,-757.010712,-757.001354,-757.00041,-757.045908,9
150844,C#CC1=CN[SH]=C1[N]N,0.6384,93.83,-0.19359,-0.02548,0.16811,0.096942,33.191,-755.779156,-755.769986,-755.769042,-755.813632,9
150845,NC(=S)N(N)CC1CC1,-3.1999,94.77,-0.19276,0.01651,0.20927,0.169137,37.416,-759.414671,-759.404372,-759.403428,-759.451532,9
150846,NN=Cc1cc(Cl)co1,2.1759,92.22,-0.2047,-0.0364,0.1683,0.099029,29.854,-838.323078,-838.31488,-838.313935,-838.35675,9
150847,NN=Cc1cc(Cl)cs1,2.3858,106.48,-0.2091,-0.04838,0.16072,0.095772,31.722,-1161.31112,-1161.302434,-1161.30149,-1161.345637,9
150848,NN=Cc1ccc(N)s1,1.3584,105.46,-0.17586,-0.02459,0.15127,0.121781,33.882,-757.042291,-757.033104,-757.032159,-757.076665,9
150849,NN=Cc1cc(N)cs1,0.4971,102.19,-0.18476,-0.03241,0.15235,0.121994,33.766,-757.045638,-757.036654,-757.03571,-757.079617,9
150850,NN=Cc1cc(O)cs1,0.0325,97.18,-0.19447,-0.03666,0.15781,0.109525,32.631,-776.923475,-776.914773,-776.913828,-776.957221,9
150851,NN=Cc1ccsc1N,-0.1974,99.44,-0.18737,-0.01546,0.17191,0.121878,33.816,-757.042061,-757.032874,-757.03193,-757.076532,9
150852,NN=Cc1cocc1Cl,-1.0548,84.68,-0.21037,-0.02778,0.18259,0.099239,29.817,-838.319711,-838.311495,-838.310551,-838.353609,9
150853,NN=CC1COS1(=O)=O,5.4971,74.38,-0.2478,-0.02864,0.21916,0.108236,31.872,-851.117243,-851.108335,-851.107391,-851.152131,9
150854,NN=Cc1cscc1Cl,1.1014,102.1,-0.21101,-0.03929,0.17172,0.0959,31.609,-1161.307983,-1161.299347,-1161.298402,-1161.342518,9
150855,NN=Cc1cscc1N,-0.9469,98.56,-0.1977,-0.0276,0.1701,0.12221,33.543,-757.042297,-757.033384,-757.03244,-757.076326,9
150856,NN=Cc1cscc1O,-0.0147,94.49,-0.19985,-0.02862,0.17123,0.109676,32.542,-776.921318,-776.912625,-776.911681,-776.955144,9
150857,NN=Cc1csc(N)c1,0.18,99.95,-0.18447,-0.02287,0.1616,0.121677,33.942,-757.041103,-757.031958,-757.031014,-757.075457,9
150858,NN=Cc1csc(O)c1,-1.2311,94.78,-0.19316,-0.02672,0.16644,0.10919,32.802,-776.916991,-776.908134,-776.90719,-776.951058,9
150859,NN=CC1CS(=O)(=O)O1,-6.1795,73.03,-0.25477,-0.02469,0.23008,0.107949,31.934,-851.118853,-851.110087,-851.109143,-851.153543,9
150860,NN=Cc1sccc1N,0.5141,101.1,-0.18208,-0.02909,0.15299,0.121997,33.738,-757.045293,-757.036227,-757.035283,-757.079496,9
150861,NN=CCc1cccs1,-0.0909,95.29,-0.22066,-0.00907,0.21159,0.133381,32.741,-740.985226,-740.976318,-740.975374,-741.020849,9
150862,NNC=Cc1cccs1,3.6757,106.47,-0.16699,-0.00836,0.15863,0.133279,32.098,-740.975583,-740.966969,-740.966025,-741.010047,9
150863,NN=CCc1ccns1,-2.5583,90.38,-0.23434,-0.02951,0.20483,0.121864,31.494,-757.037295,-757.028573,-757.027629,-757.072884,9
150864,NN=CCc1ccsc1,-0.0453,94.53,-0.22296,-0.0093,0.21366,0.133274,32.786,-740.984946,-740.976034,-740.97509,-741.020668,9
150865,NNC=Cc1ccsc1,-3.1902,104.62,-0.17969,-0.00347,0.17622,0.134307,33.191,-740.974821,-740.96587,-740.964926,-741.009604,9
150866,NN=CCc1ccsn1,-0.4233,90.59,-0.22703,-0.02937,0.19766,0.121555,31.638,-757.038129,-757.029417,-757.028473,-757.073674,9
150867,NN=CCc1cncs1,-0.9242,90.5,-0.23133,-0.02645,0.20488,0.121925,31.595,-757.039973,-757.031233,-757.030289,-757.075364,9
150868,NN=CCc1cnsc1,2.1859,89.95,-0.23144,-0.0308,0.20064,0.12172,31.515,-757.036529,-757.027823,-757.026879,-757.072048,9
150869,NNC=Cc1cnsc1,5.6036,99.99,-0.18054,-0.01351,0.16703,0.12191,30.743,-757.025675,-757.017304,-757.016359,-757.059998,9
150870,NN=CCc1cscn1,-0.8259,90.76,-0.2239,-0.02563,0.19827,0.121796,31.64,-757.043265,-757.034575,-757.03363,-757.078398,9
150871,NN=CCc1nccs1,0.0414,90.99,-0.22936,-0.02328,0.20608,0.121821,31.672,-757.044515,-757.035812,-757.034867,-757.079819,9
150872,C=CC=CN(N)C(N)=S,0.9652,112.39,-0.20543,-0.0327,0.17273,0.144935,36.927,-758.231129,-758.220969,-758.220025,-758.266966,9
150873,C#CC=CN(N)C(N)=S,-0.0968,105.31,-0.21151,-0.03576,0.17575,0.120851,36.299,-756.997613,-756.987672,-756.986727,-757.033037,9
150874,C=CCCN(N)C(N)=S,-1.3566,97.66,-0.19587,0.00991,0.20578,0.168055,38.717,-759.424198,-759.413267,-759.412322,-759.46188,9
150875,C#CCCN(N)C(N)=S,3.2552,94.39,-0.20835,-0.00515,0.2032,0.144072,38.199,-758.1905,-758.179701,-758.178757,-758.227823,9
150876,C=CN(N)C(=S)N1CC1,-0.2032,102.18,-0.20024,-0.01576,0.18448,0.144439,33.076,-758.17636,-758.167297,-758.166353,-758.211003,9
150877,[CH2]C=NC(=S)N(N)C=C,-1.4715,109.32,-0.21134,-0.03365,0.17769,0.144929,36.062,-758.221745,-758.21186,-758.210915,-758.257172,9
150878,C=CC(=NN)S(=O)(=O)O,6.5347,76.02,-0.26076,-0.07372,0.18704,0.106513,34.452,-851.123274,-851.113777,-851.112833,-851.158396,9
150879,C#CC(=NN)S(=O)(=O)O,-5.3472,74.06,-0.25018,-0.06623,0.18395,0.081757,34.675,-849.891925,-849.882112,-849.881168,-849.928145,9
150880,NN=CC=CS(=O)(=O)O,-5.754,88.69,-0.23721,-0.06486,0.17235,0.10621,34.891,-851.132951,-851.123202,-851.122258,-851.168419,9
150881,C=C(C=NN)S(=O)(=O)O,2.0499,79.18,-0.23343,-0.05706,0.17637,0.105891,35.142,-851.123281,-851.113479,-851.112535,-851.158985,9
150882,NN=CC#CS(=O)(=O)O,-6.1607,86.15,-0.24577,-0.06608,0.17969,0.082884,33.581,-849.886917,-849.877185,-849.87624,-849.923397,9
150883,NN=CCCS(=O)(=O)O,-2.572,77.8,-0.23672,-0.00282,0.2339,0.12935,36.564,-852.334994,-852.32458,-852.323636,-852.371968,9
150884,C=CN(N)S(=O)(=O)C=C,0.1157,83.65,-0.22535,-0.04458,0.18077,0.129562,36.631,-815.162857,-815.152695,-815.151751,-815.198539,9
150885,C#CS(=O)(=O)N(N)C=C,-0.6798,79.73,-0.23717,-0.03266,0.20451,0.106122,35.491,-813.91952,-813.909685,-813.908741,-813.954663,9
150886,C=CN(N)S(=O)(=O)CO,0.6206,76.07,-0.22962,0.01498,0.2446,0.13011,36.832,-852.303302,-852.293102,-852.292157,-852.338811,9
150887,NN=Cn1ccc(Cl)c1,-3.2561,91.58,-0.21047,-0.02036,0.19011,0.111374,30.88,-818.449505,-818.441067,-818.440123,-818.483437,9
150888,NN=CNc1cccs1,0.1038,99.55,-0.18393,-0.00973,0.1742,0.121801,33.023,-757.036035,-757.027032,-757.026088,-757.070914,9
150889,N=CN(N)c1cccs1,-0.0005,93.96,-0.19661,-0.01171,0.1849,0.122589,32.183,-757.036266,-757.027472,-757.026528,-757.070743,9
150890,N=C(NN)c1cccs1,2.3491,89.54,-0.23259,-0.04053,0.19206,0.123687,31.954,-757.046851,-757.038228,-757.037283,-757.080881,9
150891,N=CN(N)c1ccsc1,-0.0611,92.48,-0.20274,-0.01385,0.18889,0.122745,32.102,-757.037667,-757.028919,-757.027975,-757.072046,9
150892,NNC=Nc1ccsc1,-3.9074,98.15,-0.19313,-0.00286,0.19027,0.122549,32.281,-757.036425,-757.027627,-757.026683,-757.071111,9
150893,N=C(NN)c1ccsc1,-1.9621,89.08,-0.23218,-0.03162,0.20056,0.123734,31.939,-757.047125,-757.038561,-757.037616,-757.081054,9
150894,C=CC(=C)N(N)C(N)=S,-3.4689,101.0,-0.20909,-0.04508,0.16401,0.144187,37.481,-758.21756,-758.207344,-758.2064,-758.253258,9
150895,C#CC(=C)N(N)C(N)=S,-3.3071,96.74,-0.20932,-0.04843,0.16089,0.119897,37.004,-756.983872,-756.973649,-756.972705,-757.019791,9
150896,NN=COc1cccs1,0.0811,90.45,-0.2097,-0.01129,0.19841,0.109218,31.516,-776.902361,-776.893726,-776.892781,-776.936992,9
150897,NN(C=O)c1cccs1,1.9862,87.58,-0.21375,-0.02405,0.1897,0.110443,30.955,-776.936333,-776.927826,-776.926882,-776.970407,9
150898,NNC(=O)c1cccs1,1.3715,85.85,-0.24332,-0.04771,0.19561,0.111185,31.172,-776.950758,-776.94214,-776.941196,-776.98497,9
150899,NN=COc1ccsc1,0.4055,89.61,-0.21095,-0.01446,0.19649,0.109396,31.413,-776.906386,-776.897848,-776.896904,-776.940764,9
150900,NN(C=O)c1ccsc1,-1.2516,86.07,-0.21756,-0.02477,0.19279,0.110113,29.221,-776.936877,-776.928977,-776.928033,-776.970212,9
150901,NNC(=O)c1ccsc1,-1.163,84.91,-0.24536,-0.03868,0.20668,0.111273,31.153,-776.95032,-776.941783,-776.940839,-776.98438,9
150902,C=CS(=O)(=O)OC=NN,2.1374,77.46,-0.23953,-0.04597,0.19356,0.105555,34.561,-851.109457,-851.09957,-851.098626,-851.145962,9
150903,C#CS(=O)(=O)OC=NN,-3.2739,73.2,-0.24619,-0.03607,0.21012,0.082068,33.486,-849.862168,-849.852603,-849.851659,-849.897913,9
150904,C=CS(=O)(=O)N(N)C=O,-0.9555,73.37,-0.26876,-0.05109,0.21767,0.106551,34.239,-851.128355,-851.118599,-851.117655,-851.163691,9
150905,C#CS(=O)(=O)N(N)C=O,0.3409,70.14,-0.28081,-0.04643,0.23438,0.082773,33.353,-849.880694,-849.871097,-849.870153,-849.91583,9
150906,C=CC1CN1C(=S)NN,-1.5602,95.15,-0.21263,-0.02042,0.19221,0.144714,35.475,-758.187719,-758.17761,-758.176666,-758.224058,9
150907,C#CC1CN1C(=S)NN,0.6585,92.25,-0.21786,-0.02676,0.1911,0.120723,34.734,-756.955106,-756.945261,-756.944317,-756.991067,9
150908,NNC(=S)n1cccc1,-0.856,93.35,-0.22304,-0.0496,0.17344,0.124349,31.383,-757.051734,-757.04324,-757.042296,-757.085589,9
150909,NNC(=S)N1CC=CC1,-3.603,92.32,-0.20005,0.00237,0.20242,0.146838,31.656,-758.231835,-758.223184,-758.22224,-758.265914,9
150910,NNC(=S)N1C=CCC1,-3.2468,97.35,-0.2035,-0.01152,0.19198,0.147021,31.808,-758.234765,-758.225984,-758.22504,-758.269224,9
150911,NNC(=S)N1CCCC1,3.9484,95.17,-0.19971,0.00615,0.20586,0.171679,34.754,-759.440532,-759.431036,-759.430092,-759.475422,9
150912,NNC(=S)NC1CCC1,-2.0554,95.74,-0.20565,0.00039,0.20604,0.16967,36.528,-759.415214,-759.405012,-759.404067,-759.45231,9
150913,NNC(=S)NCC1CC1,2.9207,95.29,-0.20442,0.00197,0.20639,0.169194,37.416,-759.410612,-759.400078,-759.399134,-759.44786,9
150914,C=CN(C=C)C(=S)NN,2.046,101.77,-0.21525,-0.03157,0.18368,0.144572,36.628,-758.206036,-758.19583,-758.194885,-758.24187,9
150915,C=C[CH]C=NC(=S)NN,0.2933,116.2,-0.20547,-0.03628,0.16919,0.144351,35.333,-758.226937,-758.216961,-758.216017,-758.262971,9
150916,C#C[CH]C=NC(=S)NN,0.5763,108.44,-0.21357,-0.03994,0.17363,0.120182,34.77,-756.993488,-756.983669,-756.982725,-757.029163,9
150917,[CH2]C(C=C)=NC(=S)NN,-1.8378,99.57,-0.21076,-0.03467,0.17609,0.144348,37.278,-758.211845,-758.201308,-758.200364,-758.249048,9
150918,C#CC([CH2])=NC(=S)NN,1.6663,96.49,-0.21635,-0.03861,0.17774,0.120395,36.602,-756.98205,-756.971745,-756.970801,-757.018585,9
150919,C=CCCNC(=S)NN,-2.0759,98.11,-0.20638,-0.00035,0.20603,0.168085,38.738,-759.419086,-759.407884,-759.406939,-759.457269,9
150920,C#CCCNC(=S)NN,-0.1095,93.88,-0.21207,-0.00515,0.20692,0.144389,38.036,-758.189745,-758.178936,-758.177992,-758.22681,9
150921,C=COS(=O)(=O)C=NN,-3.2192,77.76,-0.2491,-0.04319,0.20591,0.105021,34.952,-851.102344,-851.092231,-851.091287,-851.139281,9
150922,NNS(=O)(=O)C1CC1O,1.8795,71.8,-0.2506,0.04597,0.29657,0.131134,35.404,-852.290735,-852.281258,-852.280313,-852.325434,9
150923,NNS(=O)(=O)C1CCC1,3.0494,78.43,-0.26801,0.04798,0.31599,0.155852,35.535,-816.371396,-816.361738,-816.360794,-816.406765,9
150924,NNS(=O)(=O)C1CCO1,2.6521,71.33,-0.26139,0.04107,0.30246,0.131803,33.981,-852.287702,-852.278223,-852.277279,-852.322761,9
150925,NNS(=O)(=O)C1COC1,2.374,70.42,-0.271,0.03742,0.30842,0.132365,33.478,-852.285603,-852.276487,-852.275543,-852.319977,9
150926,NNS(=O)(=O)CC1CC1,-1.3724,79.5,-0.26703,0.05839,0.32542,0.154684,36.605,-816.365774,-816.355749,-816.354805,-816.401713,9
150927,NNS(=O)(=O)CC1CO1,-2.8979,71.87,-0.27231,0.05244,0.32475,0.13069,34.857,-852.285701,-852.275926,-852.274982,-852.32161,9
150928,C=CC=CS(=O)(=O)NN,-1.0398,89.17,-0.25029,-0.05795,0.19234,0.13041,36.229,-815.171304,-815.161204,-815.16026,-815.20719,9
150929,C#CC=CS(=O)(=O)NN,-0.1307,84.59,-0.25896,-0.05976,0.1992,0.106048,35.659,-813.935127,-813.925136,-813.924192,-813.970744,9
150930,C=CC(=C)S(=O)(=O)NN,-1.2401,81.71,-0.2604,-0.05029,0.21011,0.130253,36.527,-815.165834,-815.155715,-815.154771,-815.201831,9
150931,C#CC(=C)S(=O)(=O)NN,-2.1497,80.01,-0.26762,-0.05952,0.2081,0.105909,35.963,-813.926542,-813.916545,-813.915601,-813.961983,9
150932,C=CC#CS(=O)(=O)NN,-1.3256,86.8,-0.25935,-0.0595,0.19985,0.106855,35.161,-813.928135,-813.917927,-813.916983,-813.965481,9
150933,C#CC#CS(=O)(=O)NN,-0.5818,86.47,-0.26947,-0.05933,0.21014,0.083314,34.21,-812.698796,-812.689145,-812.688201,-812.734197,9
150934,C=CCCS(=O)(=O)NN,1.882,82.39,-0.26652,0.00549,0.27201,0.153972,37.769,-816.379044,-816.368476,-816.367532,-816.415826,9
150935,C#CCCS(=O)(=O)NN,0.0968,78.14,-0.26959,0.03863,0.30822,0.129795,37.175,-815.145225,-815.13488,-815.133936,-815.181377,9
150936,NNS(=O)(=O)C=CCO,-3.1723,77.62,-0.26177,-0.03606,0.22571,0.129591,37.228,-852.288837,-852.278086,-852.277141,-852.326083,9
150937,C=C(CO)S(=O)(=O)NN,1.948,73.98,-0.27206,-0.02008,0.25198,0.130032,37.229,-852.293689,-852.283261,-852.282317,-852.330252,9
150938,NNS(=O)(=O)C#CCO,0.3638,75.49,-0.27556,-0.01572,0.25984,0.106734,35.774,-851.054086,-851.043613,-851.042669,-851.091743,9
150939,NNS(=O)(=O)CCCO,-0.3053,75.48,-0.26995,0.05248,0.32243,0.153787,38.475,-853.509756,-853.49885,-853.497906,-853.546906,9
150940,C=CC(O)S(=O)(=O)NN,1.4356,75.9,-0.26366,-0.01978,0.24388,0.129926,37.34,-852.300782,-852.290319,-852.289375,-852.337084,9
150941,C#CC(O)S(=O)(=O)NN,-0.271,71.37,-0.26886,0.00705,0.27591,0.106043,36.03,-851.061958,-851.052038,-851.051094,-851.096893,9
150942,C=COCS(=O)(=O)NN,2.0401,76.01,-0.24146,0.01658,0.25804,0.129317,36.661,-852.285654,-852.275113,-852.274169,-852.32276,9
150943,NNS(=O)(=O)OC1CC1,1.4908,72.17,-0.27726,0.04814,0.3254,0.130855,34.745,-852.292601,-852.282856,-852.281912,-852.329382,9
150944,C=CCOS(=O)(=O)NN,2.4028,74.29,-0.27851,-0.01096,0.26755,0.130555,35.811,-852.309309,-852.299143,-852.298199,-852.346178,9
150945,C#CCOS(=O)(=O)NN,0.4512,71.05,-0.27429,0.00739,0.28168,0.106118,35.3,-851.067231,-851.057212,-851.056268,-851.103703,9
150946,C=CC1CC1S(N)(=O)=O,-3.0763,79.57,-0.26276,0.00194,0.2647,0.142043,36.024,-799.13828,-799.128578,-799.127634,-799.173276,9
150947,C#CC1CC1S(N)(=O)=O,-2.8812,77.02,-0.26408,0.02634,0.29042,0.118108,35.338,-797.908684,-797.899252,-797.898308,-797.943111,9
150948,N#CC1CC1S(N)(=O)=O,-1.0815,71.71,-0.29949,0.00794,0.30743,0.107915,33.151,-814.015363,-814.006355,-814.005411,-814.049522,9
150949,NS(=O)(=O)C1CC1C=O,0.5926,72.66,-0.2589,-0.03087,0.22803,0.118427,34.038,-835.086954,-835.077586,-835.076642,-835.121959,9
150950,NS(=O)(=O)C1CC1CO,-1.3442,74.37,-0.27146,0.05151,0.32297,0.142368,36.5,-836.272358,-836.262394,-836.26145,-836.307907,9
150951,NS(=O)(=O)C1CCC1=O,2.5404,71.82,-0.26216,-0.04613,0.21603,0.118437,33.579,-835.103806,-835.094499,-835.093555,-835.139227,9
150952,NS(=O)(=O)C1CCC1O,2.0824,74.2,-0.26797,0.04905,0.31702,0.143251,35.132,-836.283033,-836.273654,-836.27271,-836.317649,9
150953,NS(=O)(=O)C1=CC=CC1,-1.8354,79.71,-0.23525,-0.04366,0.19159,0.120181,32.465,-797.974269,-797.965584,-797.96464,-798.008509,9
150954,NS(=O)(=O)C1=CCC=C1,2.0799,79.09,-0.23699,-0.03611,0.20088,0.11987,32.633,-797.972241,-797.963509,-797.962565,-798.006738,9
150955,NS(=O)(=O)C1=CCCC1,-1.8861,81.12,-0.25666,-0.00988,0.24678,0.14423,34.025,-799.177124,-799.167929,-799.166985,-799.211855,9
150956,NS(=O)(=O)C1C=CC=C1,2.603,77.25,-0.23414,-0.0419,0.19224,0.120226,32.391,-797.972387,-797.963786,-797.962841,-798.005995,9
150957,NS(=O)(=O)C1CC=CC1,-1.0722,78.65,-0.25043,0.01668,0.26711,0.144186,33.844,-799.177801,-799.168746,-799.167802,-799.212223,9
150958,NS(=O)(=O)C1C=CCC1,1.3694,80.05,-0.25313,0.00535,0.25848,0.144112,33.897,-799.177964,-799.168815,-799.167871,-799.212748,9
150959,NS(=O)(=O)C1CCCC1,-2.561,80.57,-0.28433,0.05373,0.33806,0.168052,33.462,-800.385051,-800.376327,-800.375383,-800.418912,9
150960,NS(=O)(=O)C1CCCN1,-2.7354,77.27,-0.24305,0.0412,0.28425,0.156904,34.616,-816.4204,-816.411044,-816.4101,-816.456077,9
150961,NS(=O)(=O)c1ccc[nH]1,-1.5081,75.58,-0.23056,-0.00435,0.22621,0.109955,31.596,-814.052991,-814.044424,-814.04348,-814.087299,9
150962,NS(=O)(=O)c1ccco1,2.0535,71.71,-0.24702,-0.0243,0.22272,0.097301,30.378,-833.914275,-833.906008,-833.905064,-833.947882,9
150963,NS(=O)(=O)C1=CCCO1,-2.1298,74.15,-0.22862,-0.00245,0.22617,0.120046,32.635,-835.090961,-835.081902,-835.080958,-835.125824,9
150964,NS(=O)(=O)C1CC=CO1,-2.8665,71.02,-0.22702,0.02065,0.24767,0.119866,32.55,-835.097418,-835.08858,-835.087636,-835.131674,9
150965,NS(=O)(=O)C1CCCO1,-5.6542,74.09,-0.26527,0.03699,0.30226,0.143896,33.946,-836.302168,-836.292999,-836.292055,-836.336952,9
150966,NS(=O)(=O)C1=CCNC1,-0.9597,77.31,-0.23727,-0.01483,0.22244,0.133027,33.333,-815.211299,-815.202185,-815.201241,-815.246025,9
150967,NS(=O)(=O)C1CCNC1,2.4379,76.59,-0.23887,0.04689,0.28576,0.15716,34.593,-816.422627,-816.413373,-816.412428,-816.457457,9
150968,NS(=O)(=O)c1cc[nH]c1,-3.924,74.27,-0.23286,0.01218,0.24504,0.110079,31.655,-814.053561,-814.045012,-814.044068,-814.087755,9
150969,NS(=O)(=O)c1ccno1,-0.057,67.62,-0.28202,-0.04962,0.2324,0.085055,29.579,-849.934522,-849.926317,-849.925372,-849.968219,9
150970,NS(=O)(=O)C1CC=NO1,-2.0902,67.98,-0.26105,-0.01852,0.24253,0.107457,31.777,-851.118663,-851.109975,-851.109031,-851.152709,9
150971,NS(=O)(=O)c1ccoc1,-1.3584,69.86,-0.24935,-0.00822,0.24113,0.097502,30.276,-833.914917,-833.906654,-833.90571,-833.949452,9
150972,NS(=O)(=O)C1=CCOC1,-0.1199,74.14,-0.25016,-0.02135,0.22881,0.119873,32.442,-835.089899,-835.080813,-835.079869,-835.124942,9
150973,NS(=O)(=O)C1CC(=O)C1,0.015,71.47,-0.25959,-0.03726,0.22233,0.118432,33.657,-835.105345,-835.096206,-835.095262,-835.140202,9
150974,NS(=O)(=O)C1CC(O)C1,1.5303,74.01,-0.27322,0.0478,0.32102,0.142781,35.701,-836.285885,-836.276337,-836.275393,-836.320895,9
150975,NS(=O)(=O)C1CCOC1,-2.1115,73.34,-0.26376,0.04439,0.30815,0.144221,33.693,-836.301908,-836.292681,-836.291736,-836.337295,9
150976,NS(=O)(=O)c1ccon1,-1.1911,66.49,-0.28623,-0.04437,0.24186,0.085025,29.569,-849.934233,-849.926013,-849.925069,-849.968373,9
150977,NS(=O)(=O)C1CC(=O)N1,-1.6442,68.54,-0.27682,0.00479,0.28161,0.107548,33.171,-851.173312,-851.164266,-851.163322,-851.207905,9
150978,NS(=O)(=O)C1CN1C=O,-2.2905,69.34,-0.27564,-0.02058,0.25506,0.107237,32.707,-851.137107,-851.128112,-851.127168,-851.17114,9
150979,NS(=O)(=O)C1CNC1=O,2.421,68.17,-0.27034,0.00443,0.27477,0.108212,32.633,-851.171853,-851.162827,-851.161883,-851.206357,9
150980,NS(=O)(=O)C1=CNCC1,-3.1779,78.59,-0.20962,0.00549,0.21511,0.133386,33.365,-815.223373,-815.214309,-815.213365,-815.258271,9
150981,NS(=O)(=O)c1cnco1,0.0611,67.11,-0.26952,-0.03831,0.23121,0.085945,29.129,-849.971706,-849.963615,-849.962671,-850.005215,9
150982,NS(=O)(=O)c1cnoc1,-1.2592,65.95,-0.28427,-0.03887,0.2454,0.08539,29.322,-849.93825,-849.930079,-849.929135,-849.972201,9
150983,NS(=O)(=O)C1=COCC1,1.7064,73.52,-0.23099,-0.00042,0.23057,0.120685,32.288,-835.099275,-835.090162,-835.089218,-835.135118,9
150984,NS(=O)(=O)C1C=COC1,-2.3312,71.6,-0.22749,0.00808,0.23557,0.120293,32.384,-835.100276,-835.091474,-835.09053,-835.134438,9
150985,NS(=O)(=O)c1cocn1,3.916,66.1,-0.27456,-0.03,0.24456,0.086125,28.993,-849.974141,-849.966171,-849.965227,-850.007544,9
150986,NS(=O)(=O)C1C=NOC1,-0.044,68.11,-0.25796,-0.02901,0.22895,0.107733,31.693,-851.11698,-851.108231,-851.107287,-851.151297,9
150987,C=CC1NC1S(N)(=O)=O,-5.0753,76.47,-0.26899,-0.01377,0.25522,0.131086,34.751,-815.179679,-815.170306,-815.169362,-815.21437,9
150988,C#CC1NC1S(N)(=O)=O,-4.8364,73.92,-0.27639,0.00325,0.27964,0.107002,34.085,-813.946962,-813.937804,-813.93686,-813.981226,9
150989,N#CC1NC1S(N)(=O)=O,-2.8418,68.66,-0.29896,-0.01716,0.2818,0.09638,32.283,-830.050461,-830.041595,-830.040651,-830.084597,9
150990,NS(=O)(=O)C1NC1C=O,-0.5544,69.22,-0.26197,-0.04243,0.21954,0.106597,33.464,-851.123341,-851.113916,-851.112972,-851.159091,9
150991,NS(=O)(=O)C1NC1CO,-0.5105,71.79,-0.26719,0.04147,0.30866,0.130997,35.674,-852.313877,-852.304036,-852.303091,-852.349733,9
150992,NS(=O)(=O)C1NCC1=O,2.7093,68.87,-0.25891,-0.04853,0.21038,0.107024,33.052,-851.139578,-851.130432,-851.129488,-851.174217,9
150993,NS(=O)(=O)C1NCC1O,4.8502,70.43,-0.25139,0.04829,0.29968,0.132346,34.018,-852.328321,-852.31935,-852.318405,-852.362088,9
150994,NS(=O)(=O)C1C=CCN1,6.1023,76.82,-0.23738,-0.01091,0.22647,0.132673,33.282,-815.218924,-815.21005,-815.209106,-815.252941,9
150995,NS(=O)(=O)c1ncco1,1.8689,67.52,-0.26616,-0.03796,0.2282,0.085514,29.364,-849.966843,-849.958675,-849.957731,-850.000795,9
150996,NS(=O)(=O)C1=NOCC1,-3.0254,70.67,-0.26359,-0.03635,0.22724,0.107858,31.798,-851.115633,-851.106623,-851.105679,-851.150939,9
150997,C=CC1OC1S(N)(=O)=O,-4.5222,72.73,-0.28423,-0.02323,0.261,0.117989,34.198,-835.05826,-835.048917,-835.047973,-835.092931,9
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151022,C#CCC=CS(N)(=O)=O,-0.6175,82.27,-0.27189,-0.02996,0.24193,0.117086,36.42,-797.920123,-797.909934,-797.90899,-797.956421,9
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151024,C#CCC(=C)S(N)(=O)=O,0.007,79.28,-0.27209,-0.01777,0.25432,0.117064,36.625,-797.919357,-797.909286,-797.908342,-797.955111,9
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151026,C#CC(C=C)S(N)(=O)=O,1.59,81.09,-0.26794,-0.01695,0.25099,0.116588,36.999,-797.916328,-797.906033,-797.905089,-797.952259,9
151027,C#CC(C#C)S(N)(=O)=O,1.7477,76.7,-0.27208,-0.0083,0.26378,0.092491,36.363,-796.67897,-796.668903,-796.667959,-796.714206,9
151028,C=CCC#CS(N)(=O)=O,-1.6855,85.25,-0.2721,-0.01248,0.25962,0.117732,35.923,-797.912894,-797.902497,-797.901553,-797.951345,9
151029,C#CCC#CS(N)(=O)=O,-2.5368,79.81,-0.27699,-0.01465,0.26234,0.093727,35.303,-796.677761,-796.667595,-796.666651,-796.715589,9
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151031,C#CC=CCS(N)(=O)=O,1.4591,87.08,-0.2454,-0.04314,0.20226,0.117059,36.477,-797.929819,-797.919578,-797.918633,-797.966374,9
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151033,C#CC(=C)CS(N)(=O)=O,1.0942,81.01,-0.2472,-0.04004,0.20716,0.11706,36.594,-797.926325,-797.916261,-797.915317,-797.962147,9
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151035,C#CC#CCS(N)(=O)=O,-1.7345,87.15,-0.25725,-0.03584,0.22141,0.093858,35.245,-796.704947,-796.695102,-796.694157,-796.74057,9
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151038,N#CCC=CS(N)(=O)=O,1.0212,76.83,-0.29089,-0.04686,0.24403,0.106806,34.359,-814.026493,-814.016684,-814.01574,-814.062587,9
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151040,C=CC(C#N)S(N)(=O)=O,1.193,75.78,-0.28858,-0.03561,0.25297,0.106203,34.977,-814.020587,-814.01065,-814.009706,-814.056392,9
151041,C#CC(C#N)S(N)(=O)=O,0.4378,71.63,-0.29557,-0.02896,0.26661,0.08213,34.327,-812.781962,-812.772281,-812.771337,-812.816924,9
151042,N#CCC#CS(N)(=O)=O,-0.0864,74.84,-0.2983,-0.03123,0.26707,0.083396,33.298,-812.782209,-812.772429,-812.771485,-812.819578,9
151043,N#CC=CCS(N)(=O)=O,-2.3229,80.02,-0.28384,-0.06857,0.21527,0.106886,34.288,-814.033745,-814.023895,-814.022951,-814.070217,9
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151051,C=CC(C=O)S(N)(=O)=O,0.3537,74.6,-0.26467,-0.04982,0.21485,0.116721,35.77,-835.095995,-835.085736,-835.084791,-835.132483,9
151052,NS(=O)(=O)C#CCC=O,-0.1016,76.34,-0.27134,-0.04812,0.22322,0.093424,32.269,-833.859364,-833.85007,-833.849126,-833.895049,9
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151080,C#CC(O)CS(N)(=O)=O,2.8126,74.01,-0.28322,0.01131,0.29453,0.117032,37.067,-835.055954,-835.045756,-835.044811,-835.09143,9
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151097,C#CCC(=O)S(N)(=O)=O,-1.386,72.94,-0.26814,-0.06386,0.20428,0.092623,35.247,-833.86734,-833.857158,-833.856214,-833.903961,9
151098,C=CCC(O)S(N)(=O)=O,-1.0123,78.22,-0.26275,0.00547,0.26822,0.141112,37.696,-836.289593,-836.279175,-836.278231,-836.325743,9
151099,C#CCC(O)S(N)(=O)=O,-2.637,73.99,-0.28327,0.02166,0.30493,0.116604,37.372,-835.056422,-835.046046,-835.045102,-835.092162,9
151100,C=CCOCS(N)(=O)=O,-2.5352,78.9,-0.27145,-0.00028,0.27117,0.140225,37.103,-836.272401,-836.261649,-836.260705,-836.310313,9
151101,C#CCOCS(N)(=O)=O,2.3209,74.85,-0.27487,0.01269,0.28756,0.116224,36.404,-835.037389,-835.026873,-835.025928,-835.074681,9
151102,NS(=O)(=O)C(=O)N1CC1,-2.4956,71.3,-0.26671,-0.03424,0.23247,0.107055,33.233,-851.141518,-851.132032,-851.131088,-851.176885,9
151103,[CH2]C=NC(=O)S(N)(=O)=O,-0.7968,77.41,-0.24922,-0.03916,0.21006,0.10661,34.998,-851.178367,-851.16845,-851.167506,-851.214064,9
151104,C=CC1CN1S(N)(=O)=O,-0.8716,78.11,-0.27135,-0.00206,0.26929,0.130329,35.004,-815.184946,-815.175299,-815.174355,-815.220309,9
151105,C#CC1CN1S(N)(=O)=O,-0.0236,75.77,-0.2693,0.01223,0.28153,0.106418,34.256,-813.952284,-813.942951,-813.942007,-813.986972,9
151106,N#CC1CN1S(N)(=O)=O,-3.5489,70.15,-0.29692,-0.00848,0.28844,0.09602,32.246,-830.055672,-830.046695,-830.045751,-830.090168,9
151107,NS(=O)(=O)N1CC1C=O,-2.466,69.87,-0.26722,-0.04428,0.22294,0.106271,33.266,-851.132418,-851.123065,-851.122121,-851.167571,9
151108,NS(=O)(=O)N1CC1CO,0.3441,71.67,-0.27333,0.04817,0.3215,0.130561,35.551,-852.320371,-852.310502,-852.309558,-852.355952,9
151109,NS(=O)(=O)N1CCC1=O,0.8731,69.24,-0.2722,-0.0064,0.2658,0.107796,32.309,-851.171375,-851.162203,-851.161259,-851.207135,9
151110,NS(=O)(=O)n1cccc1,-0.0963,73.5,-0.22545,0.00617,0.23162,0.109332,31.364,-814.044775,-814.036328,-814.035384,-814.078774,9
151111,NS(=O)(=O)N1CC=CC1,1.8721,75.1,-0.24092,0.00954,0.25046,0.132783,32.747,-815.219857,-815.211006,-815.210062,-815.254285,9
151112,NS(=O)(=O)N1C=CCC1,1.2212,76.62,-0.21459,0.02297,0.23756,0.132956,32.912,-815.223632,-815.214795,-815.213851,-815.257807,9
151113,NS(=O)(=O)N1CCCC1,-2.7474,76.87,-0.24809,0.05581,0.3039,0.156821,34.41,-816.430252,-816.42087,-816.419926,-816.465426,9
151114,NS(=O)(=O)N1CCCO1,-0.6786,70.74,-0.24911,0.05044,0.29955,0.131728,33.278,-852.30146,-852.292428,-852.291484,-852.335941,9
151115,NS(=O)(=O)N1CC(=O)C1,1.4366,68.27,-0.26968,-0.04223,0.22745,0.107167,32.405,-851.146085,-851.137189,-851.136245,-851.180569,9
151116,NS(=O)(=O)N1CC(O)C1,-0.0362,70.74,-0.26151,0.05309,0.3146,0.131526,34.457,-852.329178,-852.319835,-852.318891,-852.364104,9
151117,NS(=O)(=O)N1C=CCO1,0.8572,70.5,-0.22272,-0.00275,0.21997,0.106946,32.364,-851.092996,-851.084186,-851.083242,-851.127002,9
151118,NS(=O)(=O)NC1CC1O,2.4208,71.63,-0.24281,0.05439,0.2972,0.130785,35.666,-852.322444,-852.312755,-852.311811,-852.358428,9
151119,NS(=O)(=O)NC1CCC1,1.6823,77.79,-0.26486,0.05645,0.32131,0.155386,35.638,-816.406015,-816.396387,-816.395443,-816.441544,9
151120,NS(=O)(=O)NC1COC1,-0.5351,70.21,-0.25522,0.04547,0.30069,0.131547,33.809,-852.321297,-852.311837,-852.310892,-852.35695,9
151121,NS(=O)(=O)NCC1CC1,-1.5231,78.65,-0.25998,0.06088,0.32086,0.155175,36.233,-816.401277,-816.391385,-816.390441,-816.437454,9
151122,NS(=O)(=O)NCC1CO1,-1.7372,71.35,-0.26825,0.05432,0.32257,0.131217,34.47,-852.324161,-852.31457,-852.313626,-852.360011,9
151123,C=CN(C=C)S(N)(=O)=O,-0.0186,80.98,-0.22068,-0.00355,0.21713,0.12978,36.55,-815.199155,-815.189113,-815.188168,-815.234748,9
151124,C=CC=CNS(N)(=O)=O,-0.6766,91.33,-0.21145,-0.02102,0.19043,0.129879,36.704,-815.21624,-815.205892,-815.204948,-815.253223,9
151125,C#CC=CNS(N)(=O)=O,-0.1315,84.94,-0.21893,-0.01913,0.1998,0.105779,36.129,-813.982822,-813.972658,-813.971714,-814.019344,9
151126,C=CC(=C)NS(N)(=O)=O,0.2836,81.04,-0.22768,-0.03042,0.19726,0.130042,36.401,-815.205112,-815.195131,-815.194187,-815.241378,9
151127,C#CC(=C)NS(N)(=O)=O,-1.6496,77.65,-0.23406,-0.0282,0.20586,0.105637,36.307,-813.976939,-813.966942,-813.965998,-814.012781,9
151128,C=CCCNS(N)(=O)=O,-2.0003,81.23,-0.26398,0.01012,0.2741,0.153963,37.655,-816.411856,-816.401293,-816.400348,-816.449051,9
151129,C#CCCNS(N)(=O)=O,-1.6571,76.98,-0.26799,0.04148,0.30947,0.13006,36.981,-815.181184,-815.170871,-815.169926,-815.217743,9
151130,N#CC=CNS(N)(=O)=O,-4.2487,78.14,-0.2507,-0.04089,0.20981,0.095688,33.928,-830.089544,-830.079792,-830.078848,-830.125784,9
151131,C=C(C#N)NS(N)(=O)=O,3.1635,72.53,-0.25863,-0.05042,0.20821,0.095672,33.771,-830.076905,-830.067459,-830.066515,-830.112712,9
151132,N#CCCNS(N)(=O)=O,-1.4368,71.97,-0.28208,0.02037,0.30245,0.119768,34.901,-831.287804,-831.277856,-831.276912,-831.324281,9
151133,C=CN(C=O)S(N)(=O)=O,2.0081,71.43,-0.25143,-0.02284,0.22859,0.106501,34.413,-851.163197,-851.153503,-851.152559,-851.198517,9
151134,NS(=O)(=O)NC=CC=O,4.0187,79.28,-0.2445,-0.04657,0.19793,0.106366,34.536,-851.165519,-851.155541,-851.154596,-851.203059,9
151135,NS(=O)(=O)NC=CCO,0.9591,77.95,-0.23542,0.003,0.23842,0.130076,37.175,-852.340793,-852.330349,-852.329405,-852.377863,9
151136,C=C(C=O)NS(N)(=O)=O,2.6429,71.97,-0.24872,-0.07145,0.17727,0.106106,34.495,-851.151862,-851.142168,-851.141224,-851.188117,9
151137,C=C(CO)NS(N)(=O)=O,-0.9002,73.4,-0.2312,0.01825,0.24945,0.130151,36.944,-852.337285,-852.327063,-852.326119,-852.373992,9
151138,NS(=O)(=O)NCCC=O,0.4848,72.37,-0.26342,-0.03556,0.22786,0.129711,35.987,-852.357679,-852.347237,-852.346292,-852.395093,9
151139,NS(=O)(=O)NCCCO,0.2944,74.99,-0.26189,0.05711,0.319,0.154083,38.219,-853.543793,-853.532902,-853.531957,-853.581521,9
151140,C=CC(=O)NS(N)(=O)=O,4.116,72.99,-0.28186,-0.06414,0.21772,0.106871,34.323,-851.180755,-851.171217,-851.170273,-851.215834,9
151141,C#CC(=O)NS(N)(=O)=O,-3.6876,69.59,-0.29279,-0.06336,0.22943,0.082797,33.573,-849.94095,-849.931605,-849.930661,-849.975711,9
151142,NS(=O)(=O)N(O)C1CC1,-0.1684,72.08,-0.26402,0.05157,0.31559,0.129365,36.19,-852.277296,-852.267539,-852.266594,-852.312214,9
151143,NS(=O)(=O)NOC1CC1,-2.2218,73.4,-0.2697,0.05035,0.32005,0.129654,35.311,-852.271516,-852.261814,-852.260869,-852.307366,9
151144,C=CCN(O)S(N)(=O)=O,-0.6539,74.71,-0.26203,0.00606,0.26809,0.128674,37.515,-852.287437,-852.277002,-852.276058,-852.323434,9
151145,C#CCN(O)S(N)(=O)=O,-0.5611,70.8,-0.26968,0.02423,0.29391,0.104657,36.802,-851.053674,-851.043485,-851.042541,-851.089062,9
151146,C=CCONS(N)(=O)=O,-0.8961,76.26,-0.25586,-0.00364,0.25222,0.128793,36.574,-852.278463,-852.268147,-852.267202,-852.315223,9
151147,C#CCONS(N)(=O)=O,-1.6896,72.04,-0.2727,0.01095,0.28365,0.10492,35.755,-851.046223,-851.036123,-851.035179,-851.08254,9
151148,NS(=O)(=O)OC1CCC1,0.2602,74.28,-0.28141,0.05164,0.33305,0.142741,34.66,-836.290583,-836.281062,-836.280118,-836.326476,9
151149,NS(=O)(=O)OC1CNC1,-0.66,70.48,-0.23056,0.04797,0.27853,0.131418,33.922,-852.323931,-852.314418,-852.313473,-852.35995,9
151150,NS(=O)(=O)OCC1CC1,-1.4819,74.9,-0.29063,0.05046,0.34109,0.142606,35.255,-836.285917,-836.276164,-836.27522,-836.322191,9
151151,NS(=O)(=O)OCC1CN1,-1.1924,71.41,-0.25685,0.04594,0.30279,0.131256,34.324,-852.322872,-852.313304,-852.31236,-852.359122,9
151152,C=CCCOS(N)(=O)=O,-1.972,77.86,-0.26913,0.00564,0.27477,0.141271,36.665,-836.294945,-836.284444,-836.2835,-836.33272,9
151153,C#CCCOS(N)(=O)=O,-0.3707,73.41,-0.27336,0.03552,0.30888,0.117172,36.191,-835.063214,-835.052827,-835.051883,-835.100543,9
151154,[CH2]C=C[N]OS(N)(=O)=O,-0.926,81.92,-0.25681,-0.05489,0.20192,0.105048,34.837,-851.107452,-851.097589,-851.096645,-851.143308,9
151155,C#C[CH][N]OS(N)(=O)=O,-4.3773,76.47,-0.27547,-0.07067,0.2048,0.081279,33.747,-849.872236,-849.862757,-849.861812,-849.907357,9
151156,C1=CC2=CNSC2=NO1,-2.6309,85.03,-0.16441,-0.02242,0.14199,0.086596,26.274,-775.67641,-775.669541,-775.668597,-775.70816,9
151157,C1=COc2cscc2O1,1.057,80.1,-0.195,-0.00739,0.18761,0.087946,26.568,-779.558714,-779.551991,-779.551046,-779.590212,9
151158,C1=COc2sccc2O1,0.4283,77.66,-0.18361,-0.01563,0.16798,0.087652,26.69,-779.548081,-779.541231,-779.540287,-779.579866,9
151159,O=S1(=O)C=CC2CC21O,3.7033,72.79,-0.25792,-0.04114,0.21678,0.108366,30.937,-817.823119,-817.815267,-817.814323,-817.855315,9
151160,O=S1(=O)CCC2CC21O,3.1481,74.19,-0.25772,0.03947,0.29719,0.13201,32.582,-819.033368,-819.025033,-819.024089,-819.066274,9
151161,O=S1(=O)NCC2CC21O,4.5701,70.16,-0.27275,0.03667,0.30942,0.120954,31.92,-835.078918,-835.070752,-835.069808,-835.111519,9
151162,O=S1(=O)CC2CC2(O)C1,4.6764,74.36,-0.26994,0.04892,0.31886,0.131572,32.782,-819.033617,-819.025251,-819.024306,-819.066829,9
151163,O=S1(=O)CNC2CC21O,3.1121,70.77,-0.22904,0.02847,0.25751,0.120897,31.94,-835.06716,-835.05899,-835.058046,-835.099727,9
151164,O=S1(=O)NNC2CC21O,3.7827,66.75,-0.24441,0.02544,0.26985,0.109497,31.125,-851.095022,-851.087113,-851.086169,-851.127305,9
151165,O=S1(=O)CC2(O)CC2N1,3.4858,69.77,-0.27511,0.05125,0.32636,0.120639,31.807,-835.082762,-835.07476,-835.073816,-835.115338,9
151166,O=S1(=O)C=CC2(O)CC21,5.1855,72.8,-0.27013,-0.03749,0.23264,0.107849,31.302,-817.819964,-817.811933,-817.810989,-817.852473,9
151167,O=S1(=O)CC2CC1(O)C2,-5.7486,74.3,-0.26705,0.03941,0.30646,0.132063,32.096,-819.025688,-819.017466,-819.016522,-819.058481,9
151168,O=S1(=O)NC2CC1(O)C2,4.2156,70.2,-0.26089,0.03298,0.29387,0.12144,30.934,-835.072948,-835.065256,-835.064312,-835.104896,9
151169,O=S1(=O)CC2(O)CC1C2,-4.8508,74.12,-0.27927,0.04717,0.32644,0.132574,31.715,-819.031332,-819.023538,-819.022594,-819.063371,9
151170,OC1=CC=CC1.[O][S]=O,2.4718,86.58,-0.20792,-0.087,0.12092,0.105851,32.959,-817.8715,-817.861793,-817.860849,-817.908256,9
151171,O=S1(=O)C2CCC1(O)C2,4.7127,74.83,-0.24679,0.02702,0.27381,0.132984,31.809,-819.0344,-819.026435,-819.025491,-819.066566,9
151172,O=S1(=O)CCC2(O)CC21,-4.928,74.05,-0.27716,0.04426,0.32142,0.131673,32.77,-819.031674,-819.023293,-819.022348,-819.06466,9
151173,O=S1(=O)CN2CC1(O)C2,-4.9057,71.12,-0.24029,0.02506,0.26535,0.120507,31.257,-835.049409,-835.041397,-835.040453,-835.081783,9
151174,O=S1(=O)C2CC1(O)CN2,3.741,72.04,-0.22624,0.02264,0.24888,0.121518,31.288,-835.071184,-835.063233,-835.062289,-835.103406,9
151175,OC12CNC(=S)NC1C2,5.6911,88.1,-0.2004,0.00016,0.20056,0.135981,32.075,-778.133473,-778.12525,-778.124306,-778.166481,9
151176,O=S1(=O)NCC2(O)CC21,4.8853,70.36,-0.26364,0.04797,0.31161,0.120543,32.092,-835.079885,-835.071677,-835.070733,-835.112522,9
151177,O=C1C2CC1NC(=S)N2,3.8356,84.35,-0.2107,-0.04696,0.16374,0.111771,29.709,-776.936075,-776.928101,-776.927157,-776.969826,9
151178,OC1C2CC1NC(=S)N2,-5.4545,86.62,-0.19932,0.00287,0.20219,0.136041,31.668,-778.126354,-778.118226,-778.117282,-778.159357,9
151179,O=C1C2CC1S(=O)(=O)C2,2.1535,71.77,-0.26752,-0.04722,0.2203,0.109286,29.045,-817.839457,-817.832055,-817.831111,-817.871488,9
151180,O=S1(=O)CC2CC1C2O,-4.4302,73.99,-0.27311,0.04392,0.31703,0.132932,31.387,-819.022855,-819.015011,-819.014066,-819.055035,9
151181,O=C1C2CC1S(=O)(=O)N2,-2.7627,67.78,-0.25994,-0.05314,0.2068,0.097979,28.305,-833.880349,-833.873093,-833.872149,-833.912273,9
151182,O=S1(=O)NC2CC1C2O,-5.0015,69.88,-0.25651,0.03961,0.29612,0.121689,30.625,-835.065767,-835.058086,-835.057142,-835.097807,9
151183,O=C1C2CC2CS1(=O)=O,-5.5728,73.15,-0.25448,-0.06178,0.1927,0.108817,30.007,-817.844963,-817.837047,-817.836103,-817.877694,9
151184,O=S1(=O)CC2CC2C1O,5.7136,74.21,-0.27409,0.04016,0.31425,0.131938,32.505,-819.029198,-819.020752,-819.019808,-819.062396,9
151185,O=C1C2CC2NS1(=O)=O,-5.4331,69.08,-0.25703,-0.06558,0.19145,0.097382,29.364,-833.887717,-833.880007,-833.879063,-833.920172,9
151186,O=S1(=O)NC2CC2C1O,-4.2138,69.72,-0.25997,0.04011,0.30008,0.121219,31.382,-835.079368,-835.071409,-835.070465,-835.111813,9
151187,OC1C=CC=C1.[O][S]=O,1.9047,75.04,-0.22679,-0.0925,0.13429,0.105423,32.911,-817.854642,-817.844579,-817.843635,-817.893608,9
151188,O=S1(=O)C2CCC1C2O,-2.1402,73.64,-0.27023,0.03617,0.3064,0.133826,30.75,-819.03324,-819.0257,-819.024756,-819.064991,9
151189,O=C1C2CC(C2)S1(=O)=O,-5.5158,72.9,-0.25036,-0.05832,0.19204,0.109455,29.037,-817.83266,-817.825127,-817.824183,-817.864869,9
151190,O=S1(=O)C2CC(C2)C1O,-4.2857,73.8,-0.27372,0.03844,0.31216,0.133161,30.96,-819.028585,-819.020914,-819.01997,-819.060566,9
151191,OC1=C(Cl)[C]2C=C[C]1N2,1.9707,84.13,-0.18834,-0.10489,0.08345,0.086312,27.43,-820.876332,-820.869323,-820.868379,-820.908194,9
151192,O[C]1[C]2CC[C](N2)[C]1Cl,-1.4823,87.61,-0.18382,-0.09543,0.08839,0.110036,29.576,-822.114252,-822.106669,-822.105725,-822.14655,9
151193,O[C]1[C]2C=C[C](O2)[C]1Cl,2.214,80.39,-0.19909,-0.11335,0.08574,0.072003,27.718,-840.751644,-840.744432,-840.743488,-840.783677,9
151194,[CH2]c1oc([CH2])c(Cl)c1O,-0.357,91.04,-0.20507,-0.04802,0.15705,0.097483,30.953,-842.168555,-842.160366,-842.159422,-842.201621,9
151195,OC1=C(Cl)C23C=CC12S3,-0.1339,84.63,-0.21684,-0.06724,0.1496,0.072013,28.641,-1163.810884,-1163.803234,-1163.80229,-1163.84381,9
151196,OC1=C(Cl)C23CCC12S3,0.0113,88.71,-0.21872,-0.04444,0.17428,0.095852,30.23,-1165.040346,-1165.032292,-1165.031347,-1165.073722,9
151197,O[C]1[C]2C=C[C]3[SH]2C13O,-2.1277,81.23,-0.19208,-0.07113,0.12095,0.083969,29.995,-779.367823,-779.360219,-779.359275,-779.399674,9
151198,OC1=C(O)C23CCC12S3,-0.7421,80.13,-0.19615,-0.02923,0.16692,0.109057,31.632,-780.651199,-780.642858,-780.641914,-780.684061,9
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151219,OC1CC12CNC(=S)N2,6.4831,89.24,-0.19789,0.00517,0.20306,0.13488,32.506,-778.128331,-778.119768,-778.118824,-778.16205,9
151220,OC1CC1c1cccs1,1.6182,89.39,-0.21683,-0.0024,0.21443,0.133259,31.865,-744.813126,-744.804725,-744.803781,-744.847336,9
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151222,OC1CC1c1ccsc1,1.9598,88.94,-0.22268,-0.00077,0.22191,0.13318,31.899,-744.812868,-744.804462,-744.803518,-744.847424,9
151223,OC1CC1c1ccsn1,-1.6979,86.95,-0.23061,-0.03761,0.193,0.122142,30.112,-760.874922,-760.867172,-760.866228,-760.907939,9
151224,OC1CC1c1cncs1,0.94,85.01,-0.23891,-0.02711,0.2118,0.121912,30.637,-760.870367,-760.86217,-760.861226,-760.904413,9
151225,OC1CC1c1cnns1,5.3869,81.23,-0.24892,-0.04829,0.20063,0.109398,29.989,-776.89382,-776.885659,-776.884714,-776.928106,9
151226,OC1CC1c1cnsc1,3.4341,84.56,-0.24041,-0.0226,0.21781,0.121631,30.649,-760.864379,-760.856166,-760.855222,-760.898762,9
151227,OC1CC1c1cnsn1,0.6611,82.52,-0.24134,-0.06099,0.18035,0.110518,29.044,-776.926618,-776.919006,-776.918061,-776.959565,9
151228,OC1CC1c1cscn1,1.8289,86.02,-0.22496,-0.01722,0.20774,0.121814,30.722,-760.871667,-760.863537,-760.862593,-760.905722,9
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151235,C#CS(=O)(=O)C1CC1O,-1.3006,75.83,-0.26296,-0.03332,0.22964,0.106077,33.766,-817.761707,-817.752633,-817.751688,-817.795935,9
151236,[NH]C1=[SH]NC2=C1CC2O,-2.745,87.39,-0.2103,-0.02704,0.18326,0.109951,31.275,-776.880658,-776.872375,-776.871431,-776.91386,9
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151245,O=c1cc2n(s1)C=CC2,5.2875,88.79,-0.2027,-0.03928,0.16342,0.099216,28.085,-759.704051,-759.696721,-759.695777,-759.736266,9
151246,O=c1cc2n(s1)CCC2,-6.1333,88.72,-0.20891,-0.01933,0.18958,0.123721,29.278,-760.912818,-760.905064,-760.90412,-760.945635,9
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151248,Oc1cc2cc[nH]c2s1,0.8211,84.88,-0.18264,-0.00144,0.1812,0.099578,27.736,-759.702328,-759.69521,-759.694266,-759.734065,9
151249,O=c1cc2n(s1)N=CC2,5.3917,85.58,-0.21382,-0.05713,0.15669,0.087106,27.134,-775.73503,-775.727813,-775.726869,-775.767283,9
151250,O=c1cc2n(s1)NCC2,-5.9678,86.09,-0.20456,-0.03055,0.17401,0.111909,28.821,-776.917727,-776.910106,-776.909162,-776.95026,9
151251,Oc1cc2ccoc2s1,0.275,80.29,-0.19727,-0.00718,0.19009,0.087227,26.012,-779.568285,-779.561573,-779.560629,-779.599769,9
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151257,Oc1cc2ccsc2[nH]1,1.2596,84.57,-0.18158,0.01506,0.19664,0.099148,27.93,-759.703699,-759.69641,-759.695466,-759.735759,9
151258,Oc1cc2ccsc2o1,0.2572,80.07,-0.19567,0.00088,0.19655,0.087562,27.782,-779.577252,-779.569978,-779.569034,-779.609317,9
151259,O=C1Cc2ccsc2O1,-2.58,78.8,-0.22417,-0.02263,0.20154,0.087693,26.521,-779.603647,-779.59679,-779.595846,-779.635407,9
151260,Oc1cc2ccsc2s1,0.5053,95.64,-0.20156,-0.01169,0.18987,0.084259,27.671,-1102.562654,-1102.555506,-1102.554562,-1102.594894,9
151261,Oc1cc2ccsn2c1,-1.0045,87.53,-0.18387,-0.01634,0.16753,0.099179,29.134,-759.686624,-759.679179,-759.678235,-759.718639,9
151262,O=C1[CH]C2=CC=[SH]N2N1,-6.2595,84.5,-0.1883,-0.04736,0.14094,0.086864,24.048,-775.719939,-775.713921,-775.712976,-775.750735,9
151263,O=C1CC2CN2C(=S)N1,-1.9564,87.46,-0.22544,-0.06117,0.16427,0.112669,28.225,-776.953001,-776.945551,-776.944607,-776.985678,9
151264,O=C1CC2CN2S1(=O)=O,-5.9153,68.94,-0.2635,-0.0764,0.1871,0.096738,29.163,-833.882364,-833.874549,-833.873605,-833.91518,9
151265,O=S1(=O)C(O)CC2CN21,-1.6117,71.0,-0.2651,0.03134,0.29644,0.120784,31.309,-835.070718,-835.062569,-835.061625,-835.103715,9
151266,Oc1cc2c(s1)CNC2,-0.677,86.43,-0.2004,0.00194,0.20234,0.12369,30.431,-760.879085,-760.870982,-760.870038,-760.912065,9
151267,O=c1cc2n(s1)C=NC2,-2.6704,84.1,-0.22599,-0.05358,0.17241,0.088123,26.678,-775.763052,-775.75596,-775.755016,-775.795075,9
151268,O=C1CC2CNC(=S)N12,4.4235,85.45,-0.21422,-0.03738,0.17684,0.112608,27.978,-776.957848,-776.95033,-776.949385,-776.990774,9
151269,Oc1cc2c[nH]sc-2n1,-3.5911,84.88,-0.18687,-0.03753,0.14934,0.087759,26.421,-775.7382,-775.731448,-775.730504,-775.769602,9
151270,O=C1Cc2cnsc2C1,-0.3249,81.26,-0.25796,-0.04356,0.2144,0.099542,27.031,-759.718958,-759.711871,-759.710927,-759.751307,9
151271,OC1=Cc2cnsc2C1,-3.6387,83.98,-0.20186,-0.02861,0.17325,0.10006,27.825,-759.698412,-759.691335,-759.690391,-759.73013,9
151272,OC1Cc2cnsc2C1,3.2935,84.19,-0.2428,-0.02317,0.21963,0.123586,29.168,-760.895103,-760.887562,-760.886618,-760.927688,9
151273,O=C1Cc2cnsc2N1,0.115,79.75,-0.2312,-0.03269,0.19851,0.088688,26.661,-775.784716,-775.777756,-775.776811,-775.81658,9
151274,Oc1cc2c(s1)COC2,-1.7004,82.89,-0.20371,-0.0017,0.20201,0.110176,27.704,-780.757735,-780.750236,-780.749292,-780.790515,9
151275,Oc1scc2c1CC2O,-0.2551,84.71,-0.20497,-0.00403,0.20094,0.10894,31.814,-780.722314,-780.713669,-780.712725,-780.756261,9
151276,O=C1Cc2cscc2C1,1.6169,86.57,-0.2378,-0.03454,0.20326,0.110852,28.375,-743.670854,-743.663582,-743.662637,-743.703395,9
151277,OC1=Cc2cscc2C1,-2.0303,91.59,-0.19258,-0.00229,0.19029,0.111698,29.029,-743.654054,-743.646866,-743.645921,-743.685781,9
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151280,Oc1cc2cscc2[nH]1,2.455,87.4,-0.17875,-0.00232,0.17643,0.098737,28.09,-759.705918,-759.698506,-759.697562,-759.739038,9
151281,O=C1Cc2cscc2O1,-2.3151,79.71,-0.2375,-0.02497,0.21253,0.087886,26.403,-779.612503,-779.605747,-779.604803,-779.644141,9
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151283,Oc1scc2c1C(O)C2,2.8843,84.45,-0.20547,-0.00176,0.20371,0.109366,31.494,-780.723786,-780.715513,-780.714569,-780.756812,9
151284,O=C1Cc2csnc2C1,-0.9986,82.37,-0.25524,-0.04916,0.20608,0.099164,27.256,-759.722668,-759.715597,-759.714653,-759.755002,9
151285,OC1=Cc2csnc2C1,-2.7483,87.28,-0.20394,-0.02035,0.18359,0.100004,27.917,-759.706275,-759.699282,-759.698337,-759.737865,9
151286,OC1Cc2csnc2C1,2.2256,85.13,-0.24058,-0.02572,0.21486,0.123258,29.378,-760.899248,-760.891762,-760.890818,-760.93163,9
151287,O=C1Cc2csnc2N1,-1.1358,80.68,-0.23332,-0.03238,0.20094,0.088979,26.476,-775.797471,-775.790681,-775.789737,-775.829118,9
151288,O=C1CC2NC1S2(=O)=O,-0.6346,71.1,-0.25955,-0.058,0.20155,0.097176,29.103,-833.888119,-833.880312,-833.879368,-833.920801,9
151289,O=S1(=O)C2CC(O)C1N2,3.2818,72.2,-0.26563,0.02307,0.2887,0.121311,31.141,-835.070347,-835.06222,-835.061276,-835.103018,9
151290,O=C1CC2NC2S1(=O)=O,6.362,69.54,-0.25534,-0.06499,0.19035,0.096827,29.389,-833.879004,-833.871126,-833.870182,-833.911889,9
151291,O=S1(=O)C(O)CC2NC21,-4.1768,70.82,-0.26105,0.03661,0.29766,0.120599,31.471,-835.073006,-835.064849,-835.063905,-835.105729,9
151292,Oc1cc2c(s1)CCN2,0.5989,87.27,-0.17561,0.0094,0.18501,0.123606,30.591,-760.884133,-760.876084,-760.87514,-760.916932,9
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151294,OC1=[SH]N2CCN=C2C1,-1.8287,85.19,-0.18047,-0.02028,0.16019,0.111064,27.37,-776.921392,-776.914246,-776.913302,-776.953451,9
151295,O=C1Cc2ncsc2C1,-1.8888,81.94,-0.2445,-0.03912,0.20538,0.099524,27.133,-759.724282,-759.717192,-759.716247,-759.756552,9
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151297,O=C1Cc2ncsc2N1,2.1502,80.4,-0.21644,-0.03038,0.18606,0.088151,27.155,-775.785781,-775.778628,-775.777683,-775.817892,9
151298,Oc1cc2ncsc2[nH]1,1.5488,81.0,-0.18949,-0.00602,0.18347,0.08756800000000001,26.789,-775.757942,-775.750851,-775.749907,-775.789878,9
151299,Oc1cc2ncsn2c1,-0.7015,84.25,-0.19603,-0.03343,0.1626,0.087567,27.972,-775.742211,-775.734968,-775.734024,-775.774114,9
151300,O=C1CC2NC(=S)NC12,-3.9343,85.21,-0.20994,-0.05254,0.1574,0.111373,29.588,-776.95489,-776.946839,-776.945895,-776.989231,9
151301,OC1CC2NC(=S)NC12,-6.4733,86.86,-0.19874,0.00384,0.20258,0.135759,31.528,-778.136419,-778.128092,-778.127148,-778.170214,9
151302,Oc1cc2[nH]ccc2s1,-0.7398,85.92,-0.17767,0.00791,0.18558,0.099797,27.575,-759.708678,-759.701685,-759.700741,-759.740242,9
151303,Oc1cc2[nH]cnc2s1,0.078,81.37,-0.19103,0.0019,0.19293,0.08845,26.099,-775.765223,-775.758505,-775.757561,-775.79662,9
151304,[NH]C1=[SH]NC2=C1C(O)C2,1.1088,87.97,-0.19719,-0.02452,0.17267,0.108837,30.302,-776.880058,-776.871953,-776.871009,-776.913152,9
151305,O=C1Cc2nnsc2C1,-0.771,78.36,-0.2671,-0.06666,0.20044,0.086935,26.632,-775.747809,-775.740735,-775.739791,-775.780104,9
151306,OC1Cc2nnsc2C1,3.7455,81.35,-0.25351,-0.05042,0.20309,0.11099,28.79,-776.925032,-776.917476,-776.916531,-776.95766,9
151307,O=C1Cc2nscc2N1,1.0218,80.92,-0.2293,-0.03543,0.19387,0.088582,26.78,-775.791216,-775.78435,-775.783406,-775.822919,9
151308,O=C1Cc2nsnc2C1,0.1538,78.06,-0.2661,-0.06933,0.19677,0.087437,26.21,-775.77496,-775.768074,-775.767129,-775.807113,9
151309,OC1Cc2nsnc2C1,-3.012,80.78,-0.25219,-0.04915,0.20304,0.111614,28.292,-776.952872,-776.945572,-776.944627,-776.985142,9
151310,Oc1cc2occc2s1,-0.392,81.65,-0.19182,-0.00175,0.19007,0.087335,25.975,-779.575373,-779.568709,-779.567765,-779.606772,9
151311,Oc1cc2c(s1)CCO2,0.2434,82.85,-0.18678,0.0036,0.19038,0.110866,29.694,-780.760944,-780.752942,-780.751997,-780.793904,9
151312,OC1=Cc2sccc2C1,-1.3895,90.78,-0.18225,-0.01144,0.17081,0.111395,29.211,-743.649665,-743.642364,-743.64142,-743.6815,9
151313,O=C1Cc2sccc2N1,-2.5723,83.18,-0.20805,-0.02309,0.18496,0.100224,27.915,-759.735268,-759.72807,-759.727126,-759.767321,9
151314,Oc1cc2sccc2[nH]1,-2.0915,86.1,-0.1775,0.00959,0.18709,0.099277,27.856,-759.708907,-759.701732,-759.700788,-759.740739,9
151315,Oc1cc2sccc2o1,-0.7596,81.75,-0.19146,-0.005,0.18646,0.087743,27.698,-779.583902,-779.576759,-779.575815,-779.61569,9
151316,O=C1Cc2sccc2O1,-3.0743,78.46,-0.2295,-0.0325,0.197,0.087955,26.324,-779.607782,-779.60097,-779.600026,-779.63951,9
151317,Oc1cc2sccc2s1,0.7795,97.37,-0.19765,-0.01567,0.18198,0.084249,27.729,-1102.566861,-1102.559734,-1102.55879,-1102.599052,9
151318,Oc1cc2sccn2c1,0.7958,86.11,-0.18792,0.00198,0.1899,0.099641,29.054,-759.698961,-759.691583,-759.690639,-759.730852,9
151319,O=C1[CH]C2=[SH]C=CN2N1,4.8528,85.01,-0.19039,-0.0186,0.17179,0.087331,26.09,-775.738217,-775.731471,-775.730527,-775.769902,9
151320,O=C1Cc2scnc2N1,2.4499,79.04,-0.21793,-0.04016,0.17777,0.088739,26.706,-775.791695,-775.784706,-775.783762,-775.823611,9
151321,Oc1cc2scnc2[nH]1,-2.1884,82.36,-0.1886,-0.01,0.1786,0.087914,26.544,-775.767005,-775.760127,-775.759182,-775.798575,9
151322,Oc1cc2scnn2c1,0.7827,82.68,-0.19769,-0.02285,0.17484,0.087939,27.837,-775.734402,-775.727235,-775.726291,-775.766172,9
151323,O=C1Cc2sncc2N1,-0.1922,78.75,-0.22744,-0.04315,0.18429,0.08871,26.644,-775.783938,-775.776973,-775.776029,-775.815829,9
151324,Oc1cc2sncn2c1,1.7348,81.88,-0.20073,-0.01779,0.18294,0.088252,27.662,-775.752623,-775.745515,-775.744571,-775.784318,9
151325,O=C1C=Cc2ccsc21,2.0652,86.74,-0.22641,-0.09495,0.13146,0.088424,26.241,-742.455314,-742.44857,-742.447626,-742.486858,9
151326,O=C1CCc2ccsc21,-1.7139,88.91,-0.24157,-0.05505,0.18652,0.111919,27.8,-743.677113,-743.669856,-743.668912,-743.709492,9
151327,OC1C=Cc2ccsc21,-1.0233,87.82,-0.20621,-0.03154,0.17467,0.111187,29.069,-743.630359,-743.622903,-743.621959,-743.66256,9
151328,OC1CCc2ccsc21,-1.214,89.44,-0.21958,-0.00647,0.21311,0.135098,30.55,-744.844277,-744.836416,-744.835472,-744.876996,9
151329,Oc1ccc2ccsn12,-1.9615,87.41,-0.17392,-0.02599,0.14793,0.098711,27.193,-759.684987,-759.67803,-759.677086,-759.716698,9
151330,O=C1C=Cc2cnsc21,0.5498,81.62,-0.24661,-0.11079,0.13582,0.076862,25.027,-758.501702,-758.495148,-758.494204,-758.533145,9
151331,O=C1CCc2cnsc21,-0.9624,83.34,-0.25605,-0.07592,0.18013,0.100209,26.71,-759.721854,-759.714739,-759.713795,-759.75424,9
151332,OC1C=Cc2cnsc21,-3.4718,83.11,-0.22547,-0.04609,0.17938,0.099709,27.805,-759.679856,-759.672599,-759.671655,-759.711944,9
151333,OC1CCc2cnsc21,-3.6837,84.45,-0.24463,-0.02714,0.21749,0.123638,29.316,-760.893594,-760.885936,-760.884992,-760.92617,9
151334,O=C1C=Cc2cscc21,1.6541,89.4,-0.23611,-0.08094,0.15517,0.088627,26.173,-742.463724,-742.457069,-742.456125,-742.495146,9
151335,O=C1CCc2cscc21,1.3473,88.7,-0.24016,-0.05554,0.18462,0.111615,27.983,-743.673781,-743.666465,-743.665521,-743.706555,9
151336,OC1C=Cc2cscc21,-1.7402,90.37,-0.21477,-0.02359,0.19118,0.111334,29.064,-743.635855,-743.628468,-743.627524,-743.667965,9
151337,OC1CCc2cscc21,-1.8729,89.75,-0.22592,-0.00855,0.21737,0.135016,30.624,-744.845082,-744.837316,-744.836372,-744.877603,9
151338,O=C1C=Cc2csnc21,-1.1252,84.37,-0.24752,-0.09519,0.15233,0.076742,25.204,-758.506769,-758.500258,-758.499314,-758.538102,9
151339,O=C1CCc2csnc21,0.9563,84.27,-0.24631,-0.07394,0.17237,0.099882,26.868,-759.718761,-759.711634,-759.71069,-759.75138,9
151340,OC1C=Cc2csnc21,-1.9128,85.75,-0.22626,-0.03632,0.18994,0.099541,28.034,-759.685083,-759.677821,-759.676877,-759.71715,9
151341,OC1CCc2csnc21,-1.8863,85.45,-0.24241,-0.0297,0.21271,0.123267,29.551,-760.894967,-760.887319,-760.886375,-760.927486,9
151342,O=C1C=Cc2ncsc21,-1.2239,81.36,-0.23715,-0.10526,0.13189,0.076752,25.196,-758.50765,-758.501061,-758.500117,-758.539121,9
151343,O=C1CCc2ncsc21,-1.0767,84.11,-0.2495,-0.06773,0.18177,0.100299,26.737,-759.731242,-759.724155,-759.72321,-759.763506,9
151344,OC1C=Cc2ncsc21,-1.7915,83.43,-0.21609,-0.04184,0.17425,0.099633,27.949,-759.685152,-759.677873,-759.676929,-759.717254,9
151345,OC1CCc2ncsc21,-1.9028,85.17,-0.23268,-0.02389,0.20879,0.12356,29.445,-760.899971,-760.892271,-760.891327,-760.932641,9
151346,Oc1ccc2ncsn12,1.0852,84.63,-0.18723,-0.03671,0.15052,0.087008,26.114,-775.74085,-775.734073,-775.733129,-775.772466,9
151347,O=C1C=Cc2nnsc21,-1.6907,77.8,-0.25876,-0.12438,0.13438,0.064234,24.616,-774.528618,-774.522072,-774.521128,-774.560058,9
151348,O=C1CCc2nnsc21,-1.8847,79.85,-0.26821,-0.09571,0.1725,0.087638,26.264,-775.749864,-775.742772,-775.741828,-775.782233,9
151349,OC1C=Cc2nnsc21,-4.5578,80.0,-0.23675,-0.06368,0.17307,0.08712,27.397,-775.709096,-775.701835,-775.700891,-775.741193,9
151350,OC1CCc2nnsc21,-4.6765,81.38,-0.25462,-0.05367,0.20095,0.11108,28.902,-776.923422,-776.915761,-776.914817,-776.956018,9
151351,O=C1C=Cc2nscc21,-0.2786,83.92,-0.2511,-0.09408,0.15702,0.076885,25.115,-758.512221,-758.505735,-758.504791,-758.543536,9
151352,O=C1CCc2nscc21,0.3613,84.17,-0.24851,-0.0705,0.17801,0.099901,26.895,-759.725376,-759.71826,-759.717316,-759.757887,9
151353,OC1C=Cc2nscc21,-3.0941,85.49,-0.23029,-0.04074,0.18955,0.099744,27.88,-759.687529,-759.680348,-759.679404,-759.719486,9
151354,OC1CCc2nscc21,-2.998,85.37,-0.24273,-0.02911,0.21362,0.123344,29.505,-760.897837,-760.890245,-760.889301,-760.93027,9
151355,O=C1C=Cc2nsnc21,-0.3601,79.39,-0.26211,-0.10929,0.15282,0.065057,24.147,-774.556926,-774.550586,-774.549642,-774.588146,9
151356,O=C1CCc2nsnc21,0.1664,79.81,-0.25719,-0.09282,0.16437,0.088193,25.807,-775.771198,-775.764266,-775.763322,-775.803565,9
151357,OC1C=Cc2nsnc21,-3.45,81.18,-0.24053,-0.05793,0.1826,0.08796,26.907,-775.737867,-775.730798,-775.729854,-775.76979,9
151358,OC1CCc2nsnc21,-3.194,81.06,-0.25425,-0.05325,0.201,0.111573,28.499,-776.948569,-776.941083,-776.940139,-776.981012,9
151359,O=C1C=Cc2sccc21,-2.1671,87.83,-0.22259,-0.0943,0.12829,0.088338,26.358,-742.455114,-742.448357,-742.447413,-742.486651,9
151360,O=C1CCc2sccc21,2.0221,88.1,-0.2394,-0.0391,0.2003,0.111906,27.893,-743.676004,-743.668734,-743.66779,-743.70839,9
151361,OC1C=Cc2sccc21,-1.3173,89.45,-0.20309,-0.03529,0.1678,0.111126,29.14,-743.63152,-743.624069,-743.623125,-743.663684,9
151362,OC1CCc2sccc21,-1.4428,89.3,-0.21917,-0.00371,0.21546,0.13511,30.579,-744.844239,-744.836384,-744.83544,-744.876942,9
151363,Oc1ccc2sccn12,-0.7545,85.2,-0.1748,-0.00259,0.17221,0.099164,27.11,-759.693714,-759.686838,-759.685893,-759.72528,9
151364,O=C1C=Cc2scnc21,2.3024,82.86,-0.23646,-0.10411,0.13235,0.076591,25.367,-758.50381,-758.4972,-758.496256,-758.535267,9
151365,O=C1CCc2scnc21,2.3396,84.21,-0.24369,-0.04919,0.1945,0.10024,26.844,-759.726459,-759.719356,-759.718412,-759.758741,9
151366,OC1C=Cc2scnc21,-0.989,84.96,-0.21557,-0.0464,0.16917,0.099447,28.104,-759.684114,-759.6768,-759.675856,-759.716225,9
151367,OC1CCc2scnc21,-0.9605,85.3,-0.23317,-0.02135,0.21182,0.123429,29.568,-760.897961,-760.890166,-760.889222,-760.930851,9
151368,Oc1ccc2scnn12,1.7763,81.68,-0.18597,-0.02955,0.15642,0.088097,27.618,-775.73428,-775.727088,-775.726144,-775.766124,9
151369,O=C1C=Cc2sncc21,0.0694,82.78,-0.25127,-0.10872,0.14255,0.076909,25.052,-758.503571,-758.497026,-758.496081,-758.534986,9
151370,O=C1CCc2sncc21,-0.1257,83.13,-0.24979,-0.05232,0.19747,0.10027,26.753,-759.723744,-759.716636,-759.715692,-759.75608,9
151371,OC1C=Cc2sncc21,-3.519,84.37,-0.23044,-0.05344,0.177,0.099748,27.8,-759.681349,-759.67412,-759.673176,-759.71338,9
151372,OC1CCc2sncc21,-3.437,84.46,-0.24551,-0.0243,0.22121,0.123607,29.358,-760.894116,-760.886443,-760.885499,-760.926746,9
151373,Oc1ccc2sncn12,1.2596,80.9,-0.1876,-0.02338,0.16422,0.08767,25.802,-775.745543,-775.738882,-775.737938,-775.776982,9
151374,O=C1C=Cc2snnc21,-0.1032,80.14,-0.26368,-0.12222,0.14146,0.064016,24.923,-774.527664,-774.521,-774.520056,-774.559181,9
151375,O=C1CCc2snnc21,-0.0411,80.98,-0.25757,-0.0725,0.18507,0.08745,26.563,-775.748608,-775.741407,-775.740463,-775.781025,9
151376,OC1C=Cc2snnc21,-3.4202,81.71,-0.24183,-0.07136,0.17047,0.087008,27.53,-775.709148,-775.701839,-775.700894,-775.741277,9
151377,OC1CCc2snnc21,-3.1368,81.81,-0.25429,-0.05148,0.20281,0.110845,29.11,-776.922224,-776.914409,-776.913465,-776.955161,9
151378,C=CCc1ccc(O)s1,-0.1589,93.84,-0.19992,-0.00136,0.19856,0.131654,33.943,-744.825201,-744.815672,-744.814728,-744.86124,9
151379,C#CCc1ccc(O)s1,-0.1983,88.51,-0.20369,-0.00171,0.20198,0.107502,33.379,-743.593438,-743.584033,-743.583088,-743.629564,9
151380,C=CCc1csc(O)c1,0.4926,92.86,-0.20544,0.00223,0.20767,0.131489,34.106,-744.825121,-744.815618,-744.814674,-744.861119,9
151381,C#CCc1csc(O)c1,0.5502,87.88,-0.20793,0.00443,0.21236,0.107549,33.436,-743.595218,-743.586049,-743.585105,-743.630074,9
151382,Oc1cccc(Cl)c1Cl,-1.0278,88.19,-0.23749,-0.02489,0.2126,0.08573,29.14,-1226.600817,-1226.593074,-1226.59213,-1226.633926,9
151383,Oc1cccc(Cl)c1O,-0.4438,80.07,-0.21914,-0.00541,0.21373,0.099593,30.051,-842.220897,-842.213122,-842.212177,-842.253342,9
151384,C#CCc1cc(=O)s[nH]1,5.3535,86.11,-0.22069,-0.02969,0.191,0.096451,32.049,-759.659652,-759.650872,-759.649928,-759.694245,9
151385,N#CCc1ccc(O)s1,3.1959,83.36,-0.21752,-0.01534,0.20218,0.097341,31.209,-759.700786,-759.691833,-759.690888,-759.736237,9
151386,C=CCc1cc(O)sn1,1.2977,88.79,-0.23772,-0.01488,0.22284,0.120384,32.608,-760.881126,-760.87213,-760.871186,-760.916346,9
151387,C#CCc1cc(O)sn1,-1.2866,84.14,-0.24066,-0.01777,0.22289,0.096405,31.944,-759.650671,-759.641942,-759.640998,-759.685209,9
151388,O=CCc1ccc(O)s1,-2.2942,85.29,-0.21044,-0.02854,0.1819,0.107486,32.169,-780.773336,-780.764021,-780.763077,-780.809724,9
151389,C=Cc1cc(O)sc1O,-2.0401,90.85,-0.18562,-0.01893,0.16669,0.107018,30.297,-780.755497,-780.747311,-780.746367,-780.788805,9
151390,C#Cc1cc(O)sc1O,2.0559,86.61,-0.19166,-0.02484,0.16682,0.082815,29.723,-779.523467,-779.515465,-779.514521,-779.556393,9
151391,C=CCC1=[SH]NC(=O)[CH]1,-4.0022,90.22,-0.21738,-0.03042,0.18696,0.120529,32.444,-760.891939,-760.882968,-760.882024,-760.926865,9
151392,C#CCC1=[SH]NC(=O)[CH]1,3.8728,85.44,-0.21778,-0.03065,0.18713,0.095935,30.044,-759.658955,-759.650782,-759.649838,-759.692603,9
151393,Oc1ccc(Cl)cc1Cl,-0.973,89.52,-0.23201,-0.02792,0.20409,0.08569,29.244,-1226.603828,-1226.596045,-1226.595101,-1226.637091,9
151394,Oc1ccc(Cl)cc1O,-1.382,80.88,-0.21332,-0.00687,0.20645,0.099352,30.32,-842.218513,-842.210593,-842.209649,-842.251197,9
151395,Oc1ccc(Cl)c(Cl)c1,-2.553,89.02,-0.23139,-0.02588,0.20551,0.085522,29.401,-1226.598382,-1226.590532,-1226.589588,-1226.631676,9
151396,Oc1ccc(Cl)c(O)c1,-2.7889,80.96,-0.21443,-0.00663,0.2078,0.099302,30.3,-842.214623,-842.206747,-842.205802,-842.247226,9
151397,N#CCc1csc(O)c1,3.2668,83.31,-0.22237,-0.01389,0.20848,0.09737,31.276,-759.702447,-759.693653,-759.692708,-759.737434,9
151398,Oc1cccc(O)c1Cl,-0.5737,79.71,-0.22217,-0.00525,0.21692,0.09966,29.962,-842.220947,-842.213211,-842.212266,-842.253333,9
151399,O=CCc1csc(O)c1,2.8353,84.17,-0.21439,-0.0235,0.19089,0.107455,32.247,-780.773834,-780.7646,-780.763656,-780.809925,9
151400,O=C1C=CC=CS1(=O)=O,6.1152,76.56,-0.26796,-0.1255,0.14246,0.085151,28.924,-816.649062,-816.64119,-816.640245,-816.682085,9
151401,O=C1CCCCS1(=O)=O,5.6106,76.41,-0.25492,-0.06229,0.19263,0.132113,32.308,-819.066907,-819.058293,-819.057348,-819.100454,9
151402,[CH2]C1=C[CH]C(O)S1(=O)=O,1.4967,79.25,-0.26251,-0.06432,0.19819,0.107826,31.863,-817.840375,-817.831989,-817.831045,-817.873539,9
151403,O=S1(=O)CCC=CC1O,-3.3531,76.44,-0.25719,-0.01046,0.24673,0.132016,32.898,-819.04441,-819.035809,-819.034865,-819.077683,9
151404,[CH2]C1=C[CH]S(=O)(=O)C1O,3.9964,79.17,-0.261,-0.06768,0.19332,0.107892,31.785,-817.841449,-817.833103,-817.832159,-817.874663,9
151405,C=C1CCS(=O)(=O)C1O,5.3158,78.35,-0.27017,-0.02518,0.24499,0.130952,33.833,-819.03901,-819.029931,-819.028987,-819.073397,9
151406,O=S1(=O)CC=CCC1O,-4.5244,76.2,-0.27122,-0.00547,0.26575,0.131977,32.872,-819.047316,-819.038678,-819.037734,-819.080838,9
151407,C=C1CC(O)S(=O)(=O)C1,-2.7846,77.95,-0.26371,-0.0153,0.24841,0.13105,33.46,-819.047476,-819.038592,-819.037648,-819.082616,9
151408,C=CC1CC(O)S1(=O)=O,-0.0161,81.34,-0.25256,-0.01336,0.2392,0.130248,34.45,-819.026065,-819.016592,-819.015648,-819.061101,9
151409,C#CC1CC(O)S1(=O)=O,-0.6242,77.43,-0.25664,-0.00099,0.25565,0.106156,33.774,-817.791452,-817.782181,-817.781237,-817.826178,9
151410,O=S1(=O)C=CCCC1O,-4.4852,77.34,-0.26817,-0.02862,0.23955,0.132162,32.856,-819.044287,-819.035688,-819.034744,-819.077599,9
151411,C=C1CCC(O)S1(=O)=O,1.9008,78.21,-0.26963,-0.03799,0.23164,0.13138,33.465,-819.043411,-819.034561,-819.033616,-819.077843,9
151412,O=S1(=O)CCCCC1O,-3.7924,77.96,-0.26452,0.04377,0.30829,0.156156,34.256,-820.259765,-820.250973,-820.250029,-820.293027,9
151413,C=Cc1cc(O)c(O)s1,-0.6041,93.99,-0.18392,-0.0319,0.15202,0.107169,32.167,-780.75757,-780.748728,-780.747783,-780.79152,9
151414,Oc1cc(Cl)c2n1CC2,4.2348,81.64,-0.18701,0.04261,0.22962,0.11065,25.93,-822.25999,-822.253181,-822.252237,-822.291969,9
151415,Oc1cc(Cl)ccc1Cl,-1.202,89.81,-0.23793,-0.02686,0.21107,0.085647,29.25,-1226.604658,-1226.596879,-1226.595935,-1226.637902,9
151416,Oc1cc(Cl)cc(Cl)c1,1.2712,89.9,-0.24277,-0.02674,0.21603,0.085461,29.508,-1226.602605,-1226.594743,-1226.593799,-1226.635994,9
151417,C=Cc1[nH]c(O)cc1Cl,2.8426,90.4,-0.18627,-0.01444,0.17183,0.110197,32.315,-822.305666,-822.296888,-822.295943,-822.339625,9
151418,C=Cc1oc(O)cc1Cl,1.7943,86.66,-0.1981,-0.02814,0.16996,0.097847,30.619,-842.176942,-842.168584,-842.16764,-842.210477,9
151419,C=Cc1sc(O)cc1Cl,-1.6967,100.92,-0.20484,-0.04071,0.16413,0.094235,32.81,-1165.151066,-1165.14192,-1165.140976,-1165.185892,9
151420,C=Cn1cc(Cl)cc1O,-3.6995,86.92,-0.20152,-0.01812,0.1834,0.108939,28.272,-822.288389,-822.280966,-822.280022,-822.32099,9
151421,[NH][CH]n1cc(Cl)cc1O,-2.5326,81.85,-0.20633,-0.02304,0.18329,0.099245,30.425,-838.357518,-838.349185,-838.348241,-838.391041,9
151422,C=Nn1cc(Cl)cc1O,2.7947,85.67,-0.20337,-0.04653,0.15684,0.09821,30.387,-838.322276,-838.314152,-838.313207,-838.355467,9
151423,C#Cc1[nH]c(O)cc1Cl,-2.7314,85.5,-0.19345,-0.00452,0.18893,0.085345,30.066,-821.068312,-821.060148,-821.059204,-821.101565,9
151424,C#Cc1oc(O)cc1Cl,-1.5982,81.96,-0.20689,-0.02317,0.18372,0.073646,29.988,-840.941048,-840.932867,-840.931923,-840.974313,9
151425,C#Cc1sc(O)cc1Cl,2.0346,97.28,-0.21214,-0.03837,0.17377,0.070214,32.122,-1163.918276,-1163.909356,-1163.908412,-1163.952668,9
151426,N=CNc1ccc(O)s1,1.1043,91.88,-0.1837,-0.01339,0.17031,0.108977,28.949,-776.939592,-776.931839,-776.930895,-776.972706,9
151427,O=C1CC=CNC(=S)N1,-2.7392,93.8,-0.2256,-0.06243,0.16317,0.11322,27.258,-776.981065,-776.9739,-776.972955,-777.013653,9
151428,O=C1CCCNC(=S)N1,-3.6389,91.74,-0.2155,-0.04496,0.17054,0.137058,30.791,-778.184183,-778.175822,-778.174877,-778.218451,9
151429,C=CC1=C(O)C([NH])=[SH]N1,-3.3756,95.96,-0.20259,-0.05495,0.14764,0.109087,32.746,-776.913521,-776.904728,-776.903784,-776.947257,9
151430,O=C1C=CC=NS1(=O)=O,-6.8429,71.78,-0.27274,-0.14367,0.12907,0.073712,27.747,-832.70352,-832.695889,-832.694944,-832.736349,9
151431,O=C1CCCNS1(=O)=O,-5.3426,72.53,-0.26305,-0.05684,0.20621,0.120979,31.666,-835.114545,-835.106133,-835.105189,-835.147714,9
151433,C=C1CNS(=O)(=O)C1O,3.2922,73.68,-0.27224,-0.02782,0.24442,0.120263,32.703,-835.092019,-835.083328,-835.082384,-835.125747,9
151434,O=S1(=O)NC=CCC1O,-3.0067,72.23,-0.23841,0.00754,0.24595,0.12066,32.615,-835.100607,-835.092104,-835.09116,-835.13358,9
151435,C=C1CC(O)S(=O)(=O)N1,-2.4456,75.29,-0.23315,0.01122,0.24437,0.119592,33.475,-835.098841,-835.089953,-835.089009,-835.132956,9
151437,Oc1ccc(O)c(Cl)c1,-0.4207,80.66,-0.20921,-0.01591,0.1933,0.099333,30.247,-842.217412,-842.209576,-842.208632,-842.249962,9
151438,C=COc1ccc(O)s1,-0.0928,89.36,-0.20039,-0.0048,0.19559,0.107521,32.625,-780.743368,-780.73434,-780.733395,-780.778137,9
151439,Oc1cc(C2CC2)cs1,-0.056,90.51,-0.2032,0.00624,0.20944,0.132724,32.825,-744.816218,-744.807375,-744.806431,-744.850871,9
151440,Oc1ccc(C2CC2)s1,-0.5572,91.19,-0.19839,0.00408,0.20247,0.132835,32.691,-744.816713,-744.807812,-744.806868,-744.85159,9
151441,Oc1cc(C2CN2)cs1,-1.6572,86.89,-0.21127,-0.00165,0.20962,0.12157,31.816,-760.855385,-760.846681,-760.845737,-760.890166,9
151442,Oc1ccc(C2CN2)s1,1.1773,87.27,-0.20772,-0.00464,0.20308,0.121689,31.659,-760.855297,-760.846529,-760.845585,-760.890354,9
151443,Oc1cc(C2CO2)cs1,1.0868,83.35,-0.20914,-0.00284,0.2063,0.108747,31.002,-780.738891,-780.730352,-780.729408,-780.773107,9
151444,Oc1ccc(C2CO2)s1,-0.7109,84.66,-0.20536,-0.00695,0.19841,0.10887,30.901,-780.737547,-780.729005,-780.728061,-780.771745,9
151445,Oc1cc(N2CC2)cs1,1.0316,92.22,-0.17335,0.012,0.18535,0.11992,30.607,-760.836911,-760.828575,-760.82763,-760.870686,9
151446,Oc1ccc(N2CC2)s1,0.8016,88.67,-0.19613,0.00418,0.20031,0.120438,29.991,-760.845898,-760.837907,-760.836963,-760.879498,9
151447,O=[N+]([O-])c1csc(O)c1,-5.0029,76.43,-0.23992,-0.08276,0.15716,0.07318,28.701,-832.680901,-832.672735,-832.671791,-832.715129,9
151448,O=[N+]([O-])c1ccc(O)s1,-4.9832,79.88,-0.24384,-0.0859,0.15794,0.07378,28.283,-832.681605,-832.673778,-832.672834,-832.71462,9
151449,O=C1CCCS(=O)(=O)C1,1.8729,75.31,-0.26526,-0.0432,0.22206,0.132172,32.016,-819.075614,-819.067223,-819.066279,-819.108936,9
151450,O=S1(=O)C=CCC(O)C1,-4.7244,77.01,-0.27594,-0.02843,0.24751,0.131902,33.074,-819.045125,-819.036469,-819.035525,-819.078523,9
151451,C=C1CC(O)CS1(=O)=O,-3.7855,78.02,-0.27454,-0.03299,0.24155,0.130977,33.846,-819.040207,-819.031178,-819.030234,-819.074682,9
151452,O=S1(=O)CCCC(O)C1,-4.0613,77.63,-0.2788,0.05479,0.33359,0.155814,34.542,-820.260512,-820.25162,-820.250676,-820.293922,9
151453,O=C1CC=CS(=O)(=O)N1,-1.519,70.53,-0.27829,-0.04997,0.22832,0.097021,30.026,-833.930967,-833.922889,-833.921945,-833.964561,9
151454,O=C1CCCS(=O)(=O)N1,0.7546,71.34,-0.27424,-0.00948,0.26476,0.121363,31.322,-835.14406,-835.135696,-835.134752,-835.177832,9
151455,Oc1c(Cl)cc2n1CC2,5.1273,82.21,-0.18369,0.03962,0.22331,0.110623,25.925,-822.258665,-822.251802,-822.250858,-822.290628,9
151456,Oc1c(Cl)cccc1Cl,1.2968,89.1,-0.23736,-0.02556,0.2118,0.085742,29.162,-1226.601511,-1226.593751,-1226.592807,-1226.634684,9
151457,C=Cn1ccc(Cl)c1O,1.2094,86.09,-0.19923,-0.0102,0.18903,0.110054,31.754,-822.294691,-822.286007,-822.285063,-822.328793,9
151458,[NH][CH]n1ccc(Cl)c1O,-3.0798,82.09,-0.20312,-0.03272,0.1704,0.098463,28.644,-838.348874,-838.340986,-838.340042,-838.382109,9
151459,C=Nn1ccc(Cl)c1O,4.4165,84.83,-0.19905,-0.04745,0.1516,0.098241,30.354,-838.319238,-838.31106,-838.310115,-838.352484,9
151460,Oc1c(Cl)cn2c1CC2,-2.727,82.45,-0.1958,0.03732,0.23312,0.111413,27.603,-822.262378,-822.255132,-822.254188,-822.29454,9
151461,C=Cc1[nH]cc(Cl)c1O,0.6136,90.36,-0.19261,-0.01567,0.17694,0.110335,32.257,-822.302771,-822.293976,-822.293032,-822.336721,9
151462,C#Cc1[nH]cc(Cl)c1O,0.3499,85.6,-0.20038,-0.005,0.19538,0.086368,31.536,-821.069963,-821.061435,-821.06049,-821.103391,9
151463,C=Cc1occ(Cl)c1O,0.7795,86.5,-0.20348,-0.02828,0.1752,0.098036,30.556,-842.169342,-842.160968,-842.160023,-842.20289,9
151464,C#Cc1occ(Cl)c1O,0.9711,81.98,-0.21401,-0.02519,0.18882,0.073895,29.887,-840.93338,-840.925217,-840.924273,-840.966605,9
151465,C=Cc1scc(Cl)c1O,0.6018,100.29,-0.21035,-0.04328,0.16707,0.094639,32.417,-1165.156201,-1165.147314,-1165.14637,-1165.190683,9
151466,C#Cc1scc(Cl)c1O,0.8712,96.82,-0.21864,-0.04238,0.17626,0.070669,31.69,-1163.923333,-1163.914726,-1163.913782,-1163.957273,9
151467,Oc1ccn2ccsc12,-0.0374,86.09,-0.1716,0.00105,0.17265,0.099617,29.006,-759.695382,-759.687874,-759.68693,-759.727555,9
151468,O=c1ccn2ccsn12,-4.0078,85.32,-0.18081,-0.03263,0.14818,0.087186,25.234,-775.710556,-775.704079,-775.703135,-775.741939,9
151469,Oc1ccn2cnsc12,-2.4481,81.8,-0.18483,-0.02023,0.1646,0.088067,27.75,-775.747512,-775.740201,-775.739257,-775.779587,9
151470,Oc1ccn2ncsc12,-0.6566,82.33,-0.18605,-0.0229,0.16315,0.087977,27.773,-775.731586,-775.724309,-775.723364,-775.763586,9
151471,Oc1ccn2sccc12,-0.1765,87.64,-0.17097,-0.01582,0.15515,0.099254,29.085,-759.684139,-759.676652,-759.675708,-759.716231,9
151472,O=c1ccn2sccn12,4.4229,84.71,-0.18143,-0.0498,0.13163,0.087014,25.359,-775.708892,-775.702337,-775.701393,-775.740522,9
151473,Oc1ccn2scnc12,0.2733,84.66,-0.18525,-0.02808,0.15717,0.087639,27.94,-775.737984,-775.730715,-775.729771,-775.769908,9
151474,C#CCn1ccc(=O)s1,4.367,86.59,-0.22009,-0.03266,0.18743,0.096659,31.268,-759.645607,-759.636935,-759.635991,-759.680447,9
151475,N=CNc1csc(O)c1,1.826,90.15,-0.19579,-0.00742,0.18837,0.109359,30.836,-776.946271,-776.937907,-776.936963,-776.980035,9
151476,O=C1C=CN=CS1(=O)=O,4.4166,72.44,-0.27173,-0.13994,0.13179,0.072791,28.31,-832.690292,-832.682333,-832.681389,-832.723651,9
151477,O=C1CCNCS1(=O)=O,6.049,73.75,-0.24852,-0.06259,0.18593,0.120357,31.94,-835.099074,-835.090465,-835.089521,-835.132685,9
151478,O=S1(=O)CNCCC1O,-4.2133,75.22,-0.24284,0.03518,0.27802,0.144365,33.904,-836.291147,-836.282344,-836.2814,-836.32446,9
151479,O=C1CCNC(=S)NC1,2.5029,88.95,-0.20979,-0.03862,0.17117,0.136613,31.14,-778.160968,-778.152547,-778.151603,-778.195072,9
151480,OC1CCNC(=S)NC1,5.1883,91.73,-0.19924,-0.00942,0.18982,0.160435,33.582,-779.347973,-779.339138,-779.338193,-779.381936,9
151481,O=c1cc(C2CC2)[nH]s1,5.1687,89.75,-0.21781,-0.02582,0.19199,0.121619,31.536,-760.882182,-760.873737,-760.872793,-760.916405,9
151482,O=c1cc(C2CN2)[nH]s1,3.4701,86.35,-0.2247,-0.03589,0.18881,0.110327,30.645,-776.919868,-776.911534,-776.91059,-776.953846,9
151483,O=c1cc(N2CC2)[nH]s1,-5.9026,86.44,-0.21673,-0.02665,0.19008,0.10879,27.194,-776.910584,-776.903522,-776.902578,-776.942601,9
151484,C=CN1[SH]=C(O)C=C1[NH],1.5377,90.0,-0.20075,-0.02928,0.17147,0.108233,30.826,-776.913837,-776.905724,-776.90478,-776.947015,9
151485,O=C1CCNNS1(=O)=O,-5.5364,70.24,-0.24692,-0.06066,0.18626,0.108972,31.229,-851.11887,-851.110497,-851.109553,-851.152094,9
151486,O=S1(=O)NN=CCC1O,-1.7253,69.4,-0.25977,-0.02143,0.23834,0.108717,31.562,-851.128012,-851.119694,-851.11875,-851.160901,9
151487,[NH][C]1CC(O)S(=O)(=O)N1,-0.6913,70.67,-0.26758,0.00247,0.27005,0.108505,32.361,-851.164666,-851.15594,-851.154996,-851.198623,9
151488,O=S1(=O)NNCCC1O,-3.783,71.76,-0.23404,0.03504,0.26908,0.133163,33.137,-852.31128,-852.302717,-852.301772,-852.344292,9
151489,O=c1ccn(C2CC2)s1,-5.2273,89.04,-0.21529,-0.02727,0.18802,0.121617,30.775,-760.872957,-760.864683,-760.863739,-760.906863,9
151490,Oc1cc(C2CC2)ns1,-1.2078,87.32,-0.22965,-0.01347,0.21618,0.121728,31.249,-760.875099,-760.86676,-760.865815,-760.909082,9
151491,Oc1cc(C2CN2)ns1,-2.8889,83.63,-0.2307,-0.02331,0.20739,0.110684,30.148,-776.91571,-776.907569,-776.906625,-776.949316,9
151492,O=c1ccn(N2CC2)s1,-5.1025,87.47,-0.2116,-0.03535,0.17625,0.10903,30.251,-776.876173,-776.868004,-776.86706,-776.909892,9
151493,Oc1cc(N2CC2)ns1,-0.7227,84.42,-0.21972,-0.00873,0.21099,0.109994,30.341,-776.91213,-776.903963,-776.903019,-776.945653,9
151494,O=[N+]([O-])c1cc(O)sn1,5.8898,71.39,-0.27067,-0.09231,0.17836,0.061891,27.32,-848.728482,-848.720804,-848.71986,-848.761785,9
151495,O=C1CCNS(=O)(=O)C1,1.6605,71.19,-0.26821,-0.0441,0.22411,0.121079,31.294,-835.12272,-835.114531,-835.113587,-835.155783,9
151496,O=S1(=O)CC(O)CCN1,3.9671,73.47,-0.26447,0.05049,0.31496,0.144828,33.86,-836.30023,-836.291414,-836.29047,-836.333731,9
151497,O=C1CCNS(=O)(=O)N1,0.9617,67.88,-0.2779,-0.01226,0.26564,0.109965,30.681,-851.18843,-851.180285,-851.179341,-851.221763,9
151498,Oc1cc(O)cc(Cl)c1,-4.1948,81.05,-0.2243,-0.00672,0.21758,0.099245,30.379,-842.218093,-842.210239,-842.209295,-842.250722,9
151499,C=Cc1sc(O)cc1O,-0.2474,92.39,-0.18987,-0.02463,0.16524,0.107882,33.727,-780.764596,-780.755362,-780.754417,-780.798979,9
151500,C=COc1csc(O)c1,0.8124,88.46,-0.20525,-0.00207,0.20318,0.107613,32.715,-780.749048,-780.74002,-780.739076,-780.783738,9
151501,C#Cc1sc(O)cc1O,0.2822,88.59,-0.19765,-0.02084,0.17681,0.084244,32.813,-779.537609,-779.528741,-779.527797,-779.571222,9
151502,C=CC1(O)CCS1(=O)=O,1.0565,79.81,-0.25767,-0.01632,0.24135,0.130075,34.491,-819.032643,-819.023469,-819.022525,-819.066756,9
151503,C#CC1(O)CCS1(=O)=O,-1.7195,76.24,-0.26422,-0.00829,0.25593,0.105605,34.261,-817.794228,-817.784909,-817.783964,-817.828487,9
151504,C=CC1CS(=O)(=O)C1O,-3.9791,80.39,-0.25716,-0.00626,0.2509,0.130018,34.495,-819.02316,-819.013718,-819.012774,-819.058262,9
151505,C#CC1CS(=O)(=O)C1O,3.6099,76.09,-0.26282,0.01706,0.27988,0.106134,33.761,-817.790505,-817.781322,-817.780378,-817.824964,9
151506,Oc1ccsc1C1CC1,-1.0593,89.68,-0.20446,-0.00417,0.20029,0.133102,32.47,-744.818749,-744.810131,-744.809187,-744.85332,9
151507,Oc1ccsc1C1CN1,-2.4205,86.26,-0.21371,-0.01419,0.19952,0.12221,31.371,-760.858137,-760.849761,-760.848817,-760.892091,9
151508,Oc1ccsc1C1CO1,2.474,83.58,-0.20962,-0.01353,0.19609,0.109107,30.736,-780.741831,-780.733492,-780.732548,-780.775671,9
151509,C=CCc1sccc1O,1.794,92.86,-0.20611,-0.00478,0.20133,0.131982,33.747,-744.82914,-744.819899,-744.818955,-744.864506,9
151510,C#CCc1sccc1O,2.0192,87.57,-0.20682,-0.00351,0.20331,0.107747,31.187,-743.596586,-743.588426,-743.587482,-743.629501,9
151511,N#CCc1sccc1O,-4.7963,82.63,-0.22659,-0.02381,0.20278,0.097811,30.93,-759.704693,-759.696081,-759.695137,-759.739536,9
151512,O=CCc1sccc1O,4.1267,83.7,-0.2169,-0.02383,0.19307,0.107966,31.875,-780.777578,-780.768607,-780.767663,-780.812971,9
151513,Oc1ccsc1N1CC1,-0.3241,93.02,-0.16088,0.01394,0.17482,0.119478,28.713,-760.832885,-760.825134,-760.82419,-760.86629,9
151514,N=CNc1sccc1O,-3.0806,91.94,-0.18434,-0.01343,0.17091,0.109061,30.852,-776.945071,-776.936555,-776.935611,-776.979505,9
151515,O=[N+]([O-])c1sccc1O,6.2029,77.35,-0.25022,-0.08137,0.16885,0.074079,27.943,-832.679191,-832.671564,-832.67062,-832.712015,9
151516,C#Cc1cc(O)c(O)s1,-0.2967,90.48,-0.19147,-0.02997,0.1615,0.083197,31.526,-779.525883,-779.517261,-779.516317,-779.559378,9
151517,C=COc1sccc1O,1.8829,87.24,-0.20667,-0.00934,0.19733,0.10749,32.647,-780.743505,-780.734422,-780.733477,-780.778709,9
151518,O=c1ccsn1C1CC1,0.6469,85.6,-0.21653,-0.03127,0.18526,0.121634,30.404,-760.874035,-760.865889,-760.864945,-760.907787,9
151519,O=C1[CH]C(C2CC2)=[SH]N1,-3.4667,88.37,-0.21638,-0.0284,0.18798,0.121506,31.283,-760.883127,-760.874662,-760.873718,-760.917636,9
151520,O=C1[CH]C(C2CN2)=[SH]N1,-1.7603,84.91,-0.22406,-0.0398,0.18426,0.110292,30.299,-776.920849,-776.912499,-776.911555,-776.955195,9
151521,C#CCn1sccc1=O,-0.1362,84.44,-0.22276,-0.0366,0.18616,0.096788,30.796,-759.650964,-759.642457,-759.641513,-759.685497,9
151522,O=c1ccsn1N1CC1,0.7534,83.68,-0.21198,-0.03534,0.17664,0.10919,29.865,-776.876991,-776.868983,-776.868039,-776.91037,9
151523,O=C1[CH]C(N2CC2)=[SH]N1,-5.4863,89.56,-0.20723,-0.01984,0.18739,0.108541,27.159,-776.90638,-776.899026,-776.898082,-776.939201,9
151524,O=C1[CH]C([N+](=O)[O-])=[SH]N1,-0.8516,72.65,-0.24931,-0.12222,0.12709,0.06182,27.288,-848.734288,-848.726557,-848.725613,-848.767554,9
151525,C=C1C(O)C=CS1(=O)=O,-4.9487,76.27,-0.27698,-0.0393,0.23768,0.1074,32.184,-817.82491,-817.81629,-817.815346,-817.858523,9
151526,C=C1C(O)CCS1(=O)=O,-4.5016,77.88,-0.27271,-0.02916,0.24355,0.131203,33.745,-819.039548,-819.030501,-819.029557,-819.074213,9
151527,O=C1C=CS(=O)(=O)C=C1,1.308,75.77,-0.28441,-0.11768,0.16673,0.085349,28.649,-816.651183,-816.643541,-816.642596,-816.68384,9
151528,O=C1CCS(=O)(=O)CC1,-1.6048,74.52,-0.26386,-0.03968,0.22418,0.132403,31.902,-819.076455,-819.068106,-819.067162,-819.109731,9
151529,O=S1(=O)C=CC(O)CC1,-4.633,77.08,-0.27402,-0.03138,0.24264,0.132035,32.947,-819.043182,-819.034596,-819.033652,-819.076582,9
151530,O=S1(=O)CCC(O)CC1,-3.8703,77.52,-0.27694,0.05038,0.32732,0.155963,34.407,-820.260656,-820.251844,-820.2509,-820.293988,9
151531,O=C1C=CS(=O)(=O)C=N1,-0.0742,71.67,-0.28206,-0.12873,0.15333,0.073018,27.922,-832.695918,-832.688192,-832.687248,-832.729666,9
151532,O=C1CCS(=O)(=O)CN1,0.5016,71.87,-0.26573,0.00132,0.26705,0.121259,31.448,-835.136134,-835.127761,-835.126817,-835.169572,9
151533,O=C1C=CS(=O)(=O)N=C1,2.3804,71.67,-0.28563,-0.13659,0.14904,0.073798,27.566,-832.703256,-832.695832,-832.694887,-832.735741,9
151534,O=C1CCS(=O)(=O)NC1,1.3728,70.53,-0.26449,-0.03972,0.22477,0.12085,31.396,-835.118967,-835.110645,-835.109701,-835.15283,9
151535,O=S1(=O)CCC(O)CN1,3.8479,73.5,-0.26919,0.05012,0.31931,0.144817,33.804,-836.307289,-836.298598,-836.297653,-836.340469,9
151536,O=C1CCS(=O)(=O)NN1,-1.2999,67.78,-0.27242,-0.00728,0.26514,0.109838,30.82,-851.161557,-851.153448,-851.152504,-851.194844,9
151537,O=C1CN2C(=S)NCC12,2.6463,84.14,-0.21366,-0.04966,0.164,0.112061,28.291,-776.938728,-776.93103,-776.930086,-776.972078,9
151538,OC1CN2C(=S)NCC12,-5.5278,86.55,-0.19929,-0.00421,0.19508,0.136177,30.443,-778.121746,-778.113634,-778.11269,-778.155286,9
151539,[NH]C1=[SH]C=C2C(O)CN21,-3.5758,85.94,-0.19156,0.0022,0.19376,0.110168,30.763,-776.904342,-776.896074,-776.89513,-776.937929,9
151540,O=C1CN2CC2S1(=O)=O,-4.7567,69.42,-0.25479,-0.07898,0.17581,0.096243,29.388,-833.866978,-833.859014,-833.85807,-833.900227,9
151541,O=S1(=O)C(O)CN2CC21,-1.4636,71.44,-0.25824,0.01658,0.27482,0.120387,31.452,-835.057389,-835.04914,-835.048196,-835.090472,9
151542,Oc1cn2c(c1Cl)CC2,-2.9863,81.82,-0.19363,0.04099,0.23462,0.111383,27.631,-822.262792,-822.255538,-822.254593,-822.294975,9
151543,OC1Cn2ccc(Cl)c21,-3.8942,82.05,-0.21191,0.02475,0.23666,0.111464,29.267,-822.258969,-822.251043,-822.250099,-822.292298,9
151544,OC1Cn2cc(Cl)cc21,-4.1884,83.14,-0.21092,0.02454,0.23546,0.111442,29.309,-822.260204,-822.252283,-822.251339,-822.29348,9
151545,OC1=[SH]C2=NCCN2C1,0.6835,84.3,-0.17263,0.01223,0.18486,0.110611,27.97,-776.92845,-776.920981,-776.920037,-776.960934,9
151546,Oc1cn2ccsc2n1,1.9202,81.06,-0.20209,-0.00996,0.19213,0.088795,27.22,-775.768211,-775.761319,-775.760375,-775.799673,9
151547,O=C1CN2C=CSC2=N1,-4.9755,82.57,-0.22111,-0.03464,0.18647,0.088394,26.303,-775.777556,-775.770681,-775.769736,-775.809351,9
151548,OC1Cn2ncc(Cl)c21,-3.5197,77.36,-0.23654,0.00741,0.24395,0.100134,27.929,-838.296219,-838.288514,-838.28757,-838.329397,9
151549,Oc1cn2sccc2n1,2.3521,82.88,-0.19798,-0.02681,0.17117,0.088405,27.272,-775.757076,-775.75014,-775.749196,-775.788624,9
151550,O=C1CN2[SH]=CCC2=N1,-6.5255,83.35,-0.22301,-0.06593,0.15708,0.088155,26.177,-775.763124,-775.756136,-775.755192,-775.795428,9
151551,O=C1C=Nc2ccsc21,-2.4321,83.47,-0.24558,-0.11363,0.13195,0.076702,25.253,-758.500814,-758.494217,-758.493273,-758.532291,9
151552,OC1CNc2ccsc21,-1.3965,86.42,-0.19091,-0.0062,0.18471,0.123708,30.083,-760.882302,-760.874569,-760.873625,-760.914837,9
151553,Oc1cnc2ccsn12,2.5112,82.45,-0.19407,-0.03571,0.15836,0.087469,25.747,-775.743059,-775.736374,-775.73543,-775.774579,9
151554,O=C1CN=C2C=CSN12,-3.3159,81.62,-0.21974,-0.05652,0.16322,0.088045,26.317,-775.763923,-775.75698,-775.756036,-775.795812,9
151555,O=C1C=Nc2cnsc21,0.3313,78.03,-0.26656,-0.13102,0.13554,0.064998,24.126,-774.544792,-774.538366,-774.537422,-774.576176,9
151556,OC1CNc2cnsc21,-3.8739,81.58,-0.20652,-0.02778,0.17874,0.112149,28.888,-776.930283,-776.922727,-776.921783,-776.962739,9
151557,O=C1C=Nc2cscc21,-1.9044,84.95,-0.25201,-0.10311,0.1489,0.076735,25.259,-758.507258,-758.500735,-758.499791,-758.538613,9
151558,O=C1CNc2cscc21,-0.6486,87.05,-0.2006,-0.05568,0.14492,0.099358,26.521,-759.714765,-759.707955,-759.707011,-759.746403,9
151559,Oc1c[nH]c2cscc12,0.1782,86.24,-0.17323,-0.01668,0.15655,0.098748,26.165,-759.69986,-759.693291,-759.692347,-759.731136,9
151560,OC1CNc2cscc21,-2.4008,87.06,-0.192,-0.00369,0.18831,0.12353,30.331,-760.885068,-760.877338,-760.876394,-760.917547,9
151561,O=C1C=Nc2csnc21,1.3234,79.53,-0.25834,-0.11922,0.13912,0.064792,24.317,-774.547684,-774.541297,-774.540353,-774.578958,9
151562,O=C1CNc2csnc21,-0.2703,83.01,-0.21482,-0.07375,0.14107,0.087564,25.406,-775.758784,-775.752165,-775.751221,-775.790305,9
151563,OC1CNc2csnc21,-2.6638,82.87,-0.205,-0.02507,0.17993,0.111772,29.288,-776.934739,-776.927154,-776.92621,-776.967137,9
151564,O=C1C=Nc2ncsc21,1.5236,77.65,-0.25759,-0.12503,0.13256,0.06503,24.177,-774.55241,-774.545975,-774.545031,-774.583806,9
151565,OC1CNc2ncsc21,-1.9684,82.13,-0.19895,-0.0241,0.17485,0.112231,28.93,-776.939989,-776.932441,-776.931497,-776.972422,9
151566,O=C1C=Nc2nscc21,0.4668,79.07,-0.26297,-0.11629,0.14668,0.065016,24.162,-774.555415,-774.549068,-774.548124,-774.586658,9
151567,O=C1CNc2nscc21,-0.3715,82.48,-0.2215,-0.06906,0.15244,0.087999,25.144,-775.772928,-775.766396,-775.765452,-775.804348,9
151568,OC1CNc2nscc21,-3.592,82.78,-0.20738,-0.01945,0.18793,0.112062,29.156,-776.943304,-776.935756,-776.934812,-776.975685,9
151569,O=C1C=Nc2sccc21,1.8589,83.75,-0.2395,-0.11385,0.12565,0.076513,25.407,-758.498667,-758.492055,-758.491111,-758.530122,9
151570,OC1CNc2sccc21,1.778,86.79,-0.1874,0.00819,0.19559,0.123503,30.31,-760.88083,-760.873055,-760.872111,-760.913382,9
151571,Oc1cnc2sccn12,-0.6802,80.26,-0.19717,-0.0136,0.18357,0.087853,25.694,-775.752214,-775.745592,-775.744647,-775.783615,9
151572,O=C1CN=C2[SH]=CCN12,1.8773,80.85,-0.21817,-0.03498,0.18319,0.088265,26.422,-775.777276,-775.770367,-775.769423,-775.809042,9
151573,O=C1C=Nc2scnc21,1.9769,78.65,-0.25608,-0.12441,0.13167,0.064774,24.407,-774.545755,-774.539292,-774.538348,-774.577127,9
151574,OC1CNc2scnc21,0.342,82.64,-0.20204,-0.01544,0.1866,0.112072,29.208,-776.937914,-776.930304,-776.92936,-776.97037,9
151575,O=C1C=Nc2sncc21,-0.3318,78.74,-0.26907,-0.12793,0.14114,0.065013,24.144,-774.545847,-774.53943,-774.538486,-774.577198,9
151576,Oc1cnc2s[nH]cc1-2,1.5957,83.59,-0.18064,-0.0406,0.14004,0.087634,26.613,-775.726374,-775.719443,-775.718499,-775.75799,9
151577,OC1CN=C2SNC=C21,0.2488,85.56,-0.20079,-0.02226,0.17853,0.11111,29.717,-776.913195,-776.90537,-776.904426,-776.946055,9
151578,C=Nn1cc(O)c(Cl)c1,1.1739,85.81,-0.20912,-0.04042,0.1687,0.09783,30.837,-838.315816,-838.307415,-838.306471,-838.349506,9
151579,C=Cn1cc(O)c(Cl)c1,-1.5268,87.89,-0.20453,-0.01607,0.18846,0.109985,31.8,-822.291913,-822.283267,-822.282323,-822.326117,9
151580,C=CCc1ncc(O)s1,-0.4666,89.9,-0.21564,-0.01401,0.20163,0.119877,30.929,-760.883408,-760.87487,-760.873926,-760.918149,9
151581,C#CCc1ncc(O)s1,1.3606,85.31,-0.22008,-0.01646,0.20362,0.095584,28.443,-759.647385,-759.639848,-759.638904,-759.679892,9
151582,C=CN1C=C(O)[SH]=C1[NH],-0.7813,90.24,-0.188,-0.00486,0.18314,0.108706,33.071,-776.926747,-776.917821,-776.916876,-776.960815,9
151583,O=C1C=NC=CS1(=O)=O,-3.6192,72.05,-0.27528,-0.14729,0.12799,0.072867,28.199,-832.684564,-832.676727,-832.675782,-832.717818,9
151584,O=C1CNCCS1(=O)=O,-4.6937,73.39,-0.24542,-0.06705,0.17837,0.120691,31.836,-835.100825,-835.092253,-835.091309,-835.134405,9
151585,C=CN1CC(O)S1(=O)=O,0.3078,77.07,-0.22641,0.01496,0.24137,0.118757,33.511,-835.073312,-835.063901,-835.062956,-835.108567,9
151586,O=S1(=O)C=CNCC1O,-5.5802,73.77,-0.22847,-0.00656,0.22191,0.120943,32.852,-835.094349,-835.085664,-835.08472,-835.127681,9
151587,O=S1(=O)CCNCC1O,-2.9972,74.51,-0.24614,0.03724,0.28338,0.144749,33.813,-836.294846,-836.28611,-836.285165,-836.328075,9
151588,[NH][CH]n1cc(O)c(Cl)c1,1.4391,83.26,-0.21345,-0.02855,0.1849,0.099371,30.26,-838.356583,-838.348367,-838.347423,-838.389961,9
151589,O=C1C=NC=NS1(=O)=O,4.3706,66.86,-0.27913,-0.16415,0.11498,0.06155,27.009,-848.742367,-848.73476,-848.733816,-848.775495,9
151590,O=S1(=O)NC=NCC1O,-1.137,68.77,-0.26406,-0.00377,0.26029,0.108615,31.942,-851.155027,-851.146326,-851.145382,-851.18868,9
151591,[NH][CH]N1CC(O)S1(=O)=O,0.7833,72.7,-0.25454,0.00111,0.25565,0.10796,32.174,-851.138765,-851.129533,-851.128589,-851.174939,9
151592,Oc1cnc(C2CC2)s1,-0.2276,89.07,-0.20682,-0.0093,0.19752,0.121098,29.683,-760.875809,-760.867833,-760.866889,-760.909752,9
151593,Oc1cnc(C2CN2)s1,-1.9642,85.45,-0.2133,-0.02106,0.19224,0.11011,28.546,-776.916079,-776.908322,-776.907378,-776.949485,9
151594,Oc1cnc(N2CC2)s1,0.1626,85.08,-0.21158,-0.01136,0.20022,0.109161,26.729,-776.909174,-776.90227,-776.901326,-776.941014,9
151595,O=[N+]([O-])c1ncc(O)s1,5.3429,75.64,-0.25723,-0.10017,0.15706,0.06181,27.384,-848.728966,-848.721207,-848.720263,-848.762077,9
151596,O=C1CNC(=S)N2CC12,2.5445,86.39,-0.21501,-0.05575,0.15926,0.111702,28.752,-776.922897,-776.915047,-776.914103,-776.956658,9
151597,OC1CNC(=S)N2CC12,-4.7218,87.07,-0.20757,-0.02209,0.18548,0.136255,30.784,-778.113067,-778.105136,-778.104192,-778.145899,9
151598,C=C1NC(=S)NCC1O,4.6748,95.07,-0.20616,-0.02051,0.18565,0.135531,33.056,-778.153264,-778.144525,-778.14358,-778.187097,9
151599,O=C1C=CNC(=S)NC1,0.715,93.38,-0.22143,-0.06979,0.15164,0.113553,29.309,-776.970351,-776.962491,-776.961547,-777.003597,9
151600,OC1C=CNC(=S)NC1,-4.0987,93.94,-0.20392,-0.0283,0.17562,0.136717,32.188,-778.1456,-778.137111,-778.136166,-778.179272,9
151601,O=C1CNCS(=O)(=O)C1,-2.1896,72.54,-0.25359,-0.04532,0.20827,0.120089,31.91,-835.104483,-835.095984,-835.095039,-835.13801,9
151602,O=S1(=O)CNCC(O)C1,-4.0349,74.55,-0.23844,0.04855,0.28699,0.144488,34.067,-836.297798,-836.288932,-836.287988,-836.331222,9
151603,O=C1CNCS(=O)(=O)N1,-1.453,69.22,-0.26436,-0.00719,0.25717,0.109351,31.129,-851.17658,-851.168245,-851.167301,-851.21013,9
151604,Oc1c[nH]c2ccsc12,0.5283,85.41,-0.18347,-0.00208,0.18139,0.099682,27.699,-759.707378,-759.700313,-759.699369,-759.739048,9
151605,Oc1c[nH]c2ncsc12,-0.2132,81.7,-0.19532,-0.02114,0.17418,0.088349,28.403,-775.76491,-775.757254,-775.756309,-775.79797,9
151606,Oc1c[nH]c2sccc12,-0.3731,84.15,-0.18689,0.01028,0.19717,0.099725,29.805,-759.703133,-759.695268,-759.694324,-759.735748,9
151607,Oc1c[nH]c2scnc12,0.9424,80.64,-0.19605,-0.0116,0.18445,0.088668,28.363,-775.759232,-775.751849,-775.750904,-775.791151,9
151608,C=Cc1[nH]cc(O)c1Cl,-1.4748,89.51,-0.19522,-0.02481,0.17041,0.110247,32.294,-822.301872,-822.29304,-822.292096,-822.336051,9
151609,C#Cc1[nH]cc(O)c1Cl,-0.9699,84.71,-0.20265,-0.01401,0.18864,0.086374,31.503,-821.069159,-821.060656,-821.059711,-821.102559,9
151610,C#CC1=C(O)C([NH])=[SH]N1,2.7389,91.23,-0.20733,-0.05265,0.15468,0.085132,31.889,-775.6819,-775.673384,-775.67244,-775.715296,9
151611,Oc1cnn2ccsc12,-0.2715,81.9,-0.1939,-0.01266,0.18124,0.088558,27.326,-775.737877,-775.730724,-775.72978,-775.769763,9
151612,Oc1cnn2sccc12,0.24,82.66,-0.19324,-0.02346,0.16978,0.088093,27.442,-775.724031,-775.716866,-775.715922,-775.755892,9
151613,C#CCn1ncc(=O)s1,-3.2943,83.75,-0.23503,-0.06104,0.17399,0.08463,30.288,-775.677843,-775.669346,-775.668402,-775.71258,9
151614,O=C1C=NN=CS1(=O)=O,-1.8837,67.84,-0.28506,-0.15514,0.12992,0.059958,27.832,-848.697104,-848.689242,-848.688298,-848.730207,9
151615,O=S1(=O)CNN=CC1O,-1.6258,69.78,-0.24856,-0.02243,0.22613,0.108592,31.608,-851.118461,-851.11006,-851.109116,-851.151695,9
151616,C=NN1CC(O)S1(=O)=O,-0.0018,74.64,-0.24914,-0.01579,0.23335,0.106654,32.5,-851.098459,-851.08939,-851.088446,-851.132905,9
151617,O=S1(=O)C=NNCC1O,5.2438,70.36,-0.26114,-0.04414,0.217,0.109256,31.33,-851.117624,-851.109353,-851.108409,-851.150631,9
151618,O=c1cnn(C2CC2)s1,-4.0249,86.35,-0.22969,-0.05595,0.17374,0.10951,29.812,-776.904227,-776.896098,-776.895154,-776.93818,9
151619,O=C1CNNS(=O)(=O)C1,1.8803,68.8,-0.24801,-0.04908,0.19893,0.108874,31.018,-851.12393,-851.115708,-851.114764,-851.157181,9
151620,O=S1(=O)CC(O)CNN1,-4.3164,71.29,-0.23411,0.04278,0.27689,0.132398,33.775,-852.304157,-852.295227,-852.294283,-852.337935,9
151621,C=CC1(O)CNS1(=O)=O,-1.8076,75.16,-0.26815,-0.02198,0.24617,0.118706,33.928,-835.077959,-835.068777,-835.067833,-835.112492,9
151622,C#CC1(O)CNS1(=O)=O,2.5051,71.4,-0.27432,-0.01674,0.25758,0.094675,33.087,-833.839404,-833.830457,-833.829513,-833.873502,9
151623,C=CC1NS(=O)(=O)C1O,-3.5811,75.19,-0.26561,-0.0156,0.25001,0.118619,33.824,-835.071971,-835.06257,-835.061626,-835.107085,9
151624,C#CC1NS(=O)(=O)C1O,-3.8308,71.29,-0.27868,-0.00401,0.27467,0.095105,32.65,-833.840654,-833.831805,-833.830861,-833.874968,9
151625,Oc1cnsc1C1CC1,0.5658,86.83,-0.21783,-0.02488,0.19295,0.121526,31.312,-760.870792,-760.862313,-760.861369,-760.90535,9
151626,Oc1cnsc1C1CN1,0.477,82.96,-0.22498,-0.03361,0.19137,0.110754,30.117,-776.910469,-776.902333,-776.901389,-776.943956,9
151627,C=CCc1sncc1O,-0.1988,88.27,-0.22558,-0.0256,0.19998,0.120532,32.423,-760.879673,-760.870685,-760.869741,-760.914741,9
151628,C#CCc1sncc1O,0.7189,83.18,-0.22737,-0.02578,0.20159,0.096338,31.822,-759.647342,-759.638504,-759.63756,-759.682775,9
151629,Oc1cnsc1N1CC1,-2.8843,88.41,-0.18429,-0.00389,0.1804,0.108656,29.119,-776.88808,-776.879938,-776.878994,-776.921929,9
151630,O=[N+]([O-])c1sncc1O,3.788,72.21,-0.2661,-0.10248,0.16362,0.062279,26.875,-848.723264,-848.715759,-848.714815,-848.756131,9
151631,O=c1cnsn1C1CC1,-1.5719,81.64,-0.229,-0.05773,0.17127,0.109856,29.356,-776.921317,-776.913323,-776.912379,-776.95508,9
151632,C#CCn1sncc1=O,2.4654,80.86,-0.23119,-0.05866,0.17253,0.08479,27.827,-775.697012,-775.689438,-775.688494,-775.72974,9
151633,C=C1C(O)CNS1(=O)=O,-5.1365,73.73,-0.26671,-0.03542,0.23129,0.120146,32.946,-835.084809,-835.076014,-835.07507,-835.118899,9
151634,O=S1(=O)C=CC(O)CN1,-4.5507,73.05,-0.26765,-0.03308,0.23457,0.120691,32.406,-835.087296,-835.078828,-835.077883,-835.120509,9
151635,O=C1C=NS(=O)(=O)C=N1,1.1085,67.16,-0.28359,-0.14632,0.13727,0.061517,26.803,-848.747784,-848.740324,-848.739379,-848.780989,9
151636,O=C1CNS(=O)(=O)CN1,-0.3396,67.91,-0.26788,0.00323,0.27111,0.110084,30.803,-851.182531,-851.174344,-851.173399,-851.215687,9
151637,O=C1C=NS(=O)(=O)N=C1,3.585,67.37,-0.28457,-0.15763,0.12694,0.06207,26.595,-848.751282,-848.744044,-848.7431,-848.783612,9
151638,O=C1CNS(=O)(=O)NC1,1.7863,66.39,-0.25658,-0.04868,0.2079,0.109921,30.502,-851.164434,-851.156423,-851.155478,-851.197404,9
151639,O=S1(=O)NCC(O)CN1,4.3435,69.44,-0.26637,0.04473,0.3111,0.13396,32.816,-852.351876,-852.343473,-852.342529,-852.384762,9
151640,Oc1coc2ccsc12,-1.0435,80.76,-0.20215,-0.01798,0.18417,0.08767,27.836,-779.573991,-779.56663,-779.565686,-779.606351,9
151641,OC1COc2ccsc21,-1.2717,82.18,-0.20711,-0.01271,0.1944,0.111005,29.127,-780.759653,-780.751982,-780.751038,-780.792389,9
151642,O=C1COc2cscc21,-1.3526,82.29,-0.23148,-0.06726,0.16422,0.087793,26.464,-779.589906,-779.583033,-779.582089,-779.621696,9
151643,Oc1coc2cscc12,0.2134,81.44,-0.1991,-0.02835,0.17075,0.08736,27.988,-779.569646,-779.562285,-779.561341,-779.602168,9
151644,OC1c2cscc2C1O,-0.6262,83.53,-0.23838,-0.02527,0.21311,0.110067,30.505,-780.727241,-780.719277,-780.718333,-780.760118,9
151645,OC1COc2cscc21,-2.2453,82.65,-0.21026,-0.012,0.19826,0.110982,29.156,-780.761383,-780.753803,-780.752859,-780.793977,9
151646,Oc1coc2sccc12,-0.2691,79.43,-0.20665,-0.00423,0.20242,0.087627,27.892,-779.568662,-779.56135,-779.560406,-779.600771,9
151647,OC1COc2sccc21,2.0543,82.29,-0.2019,0.00457,0.20647,0.110834,29.318,-780.756267,-780.74859,-780.747645,-780.78893,9
151648,C=Cc1occ(O)c1Cl,-0.0444,85.46,-0.20864,-0.03753,0.17111,0.098041,30.562,-842.168948,-842.160589,-842.159645,-842.202481,9
151649,C#Cc1occ(O)c1Cl,0.0751,80.87,-0.21834,-0.03427,0.18407,0.073892,29.854,-840.932468,-840.924326,-840.923381,-840.965669,9
151650,Oc1csc2c1CC=C2,-1.7994,89.96,-0.19606,-0.02647,0.16959,0.110965,29.574,-743.643964,-743.63644,-743.635495,-743.676011,9
151651,Oc1csc2c1C=CC2,1.8788,88.19,-0.20665,-0.02163,0.18502,0.110954,29.6,-743.642024,-743.634471,-743.633527,-743.674112,9
151652,Oc1csc2c1CCC2,-2.1018,89.36,-0.2036,0.00275,0.20635,0.135141,30.966,-744.848388,-744.840394,-744.83945,-744.881074,9
151653,Oc1csc2c1NCC2,-2.596,86.05,-0.17039,0.0107,0.18109,0.121868,27.956,-760.878341,-760.870801,-760.869857,-760.911491,9
151654,Oc1csc2cc[nH]c12,-2.1468,84.92,-0.18844,0.00617,0.19461,0.099741,27.658,-759.707007,-759.699964,-759.699019,-759.738637,9
151655,Oc1csc2ccoc12,1.7009,80.56,-0.20361,-0.0124,0.19121,0.08809,27.616,-779.576156,-779.569062,-779.568118,-779.607845,9
151656,Oc1csc2c1OCC2,2.4099,81.78,-0.20135,0.00159,0.20294,0.111073,27.541,-780.762917,-780.755824,-780.75488,-780.794786,9
151657,Oc1csc2ccsc12,1.4862,96.08,-0.20468,-0.02756,0.17712,0.084603,29.593,-1102.567948,-1102.560133,-1102.559189,-1102.600943,9
151658,Oc1csc2c1CNC2,-1.0238,85.16,-0.20844,-0.00154,0.2069,0.123925,30.326,-760.880908,-760.87293,-760.871985,-760.913697,9
151659,Oc1csc2c1COC2,0.0914,81.87,-0.21437,-0.00759,0.20678,0.110628,29.521,-780.759033,-780.750985,-780.750041,-780.792373,9
151660,Oc1csc2c1CCN2,-2.6511,86.4,-0.17966,0.01549,0.19515,0.123656,30.674,-760.885143,-760.877187,-760.876243,-760.917739,9
151661,OC1=CSC2=NCCN12,2.1416,83.44,-0.17713,0.01667,0.1938,0.11119,27.678,-776.939339,-776.932119,-776.931175,-776.971439,9
151662,Oc1csc2[nH]ccc12,2.8752,83.83,-0.19192,0.02272,0.21464,0.100265,29.427,-759.706788,-759.699232,-759.698288,-759.73883,9
151663,Oc1csc2[nH]cnc12,2.8442,79.6,-0.20338,0.01447,0.21785,0.08941,27.631,-775.76625,-775.759158,-775.758214,-775.797897,9
151664,Oc1csc2occc12,1.1595,79.4,-0.20823,0.00554,0.21377,0.087776,27.815,-779.571529,-779.564304,-779.56336,-779.603413,9
151665,Oc1csc2c1CCO2,1.9937,81.72,-0.18962,0.01403,0.20365,0.110614,27.859,-780.760067,-780.75282,-780.751876,-780.792119,9
151666,Oc1csc2sccc12,-0.7898,94.61,-0.20588,-0.01775,0.18813,0.08466,29.538,-1102.564722,-1102.556999,-1102.556055,-1102.597462,9
151667,Oc1csc(C2CC2)c1,-1.3078,90.19,-0.20343,-0.00433,0.1991,0.133145,32.518,-744.819528,-744.810934,-744.80999,-744.853959,9
151668,Oc1cscc1C1CC1,-2.3026,89.36,-0.20826,-0.00216,0.2061,0.133499,32.186,-744.821182,-744.812829,-744.811885,-744.854814,9
151669,Oc1csc(C2CN2)c1,0.3526,87.17,-0.21123,-0.0155,0.19573,0.122023,31.502,-760.858665,-760.850229,-760.849285,-760.893056,9
151670,Oc1cscc1C1CN1,-0.7172,85.67,-0.2154,-0.01112,0.20428,0.122463,31.12,-760.860615,-760.852414,-760.851469,-760.894239,9
151671,Oc1csc(C2CO2)c1,0.2638,83.86,-0.2095,-0.01505,0.19445,0.109066,30.765,-780.741717,-780.73343,-780.732486,-780.775394,9
151672,Oc1cscc1C1CO1,1.1241,82.9,-0.21186,-0.01213,0.19973,0.110266,29.653,-780.748263,-780.740585,-780.739641,-780.78095,9
151673,C=CCc1cscc1O,-1.7411,92.08,-0.21193,-0.00565,0.20628,0.131951,33.743,-744.827743,-744.818628,-744.817684,-744.862623,9
151674,C#CCc1cscc1O,-1.67,87.06,-0.21334,-0.00351,0.20983,0.107701,33.208,-743.59721,-743.588106,-743.587162,-743.632059,9
151675,N#CCc1cscc1O,1.2194,81.99,-0.22599,-0.01752,0.20847,0.09719,29.155,-759.704127,-759.696131,-759.695187,-759.737878,9
151676,O=CCc1cscc1O,0.4846,83.38,-0.22267,-0.03349,0.18918,0.107696,31.987,-780.775329,-780.766338,-780.765393,-780.810818,9
151677,Oc1csc(N2CC2)c1,1.4131,87.74,-0.20297,-0.0044,0.19857,0.120874,29.776,-760.849165,-760.841578,-760.840634,-760.881544,9
151678,Oc1cscc1N1CC1,2.521,87.17,-0.20715,-0.00668,0.20047,0.121795,28.893,-760.856428,-760.849227,-760.848283,-760.888419,9
151679,N=CNc1cscc1O,-0.0658,87.16,-0.22004,-0.01452,0.20552,0.110241,31.711,-776.948561,-776.940005,-776.93906,-776.982812,9
151680,O=[N+]([O-])c1cc(O)cs1,4.0912,78.02,-0.24401,-0.09544,0.14857,0.073811,28.235,-832.681253,-832.67352,-832.672576,-832.714205,9
151681,O=[N+]([O-])c1cscc1O,2.8083,77.14,-0.24072,-0.09925,0.14147,0.074475,27.229,-832.692382,-832.685129,-832.684185,-832.724785,9
151682,C=COc1cscc1O,1.6104,87.66,-0.21373,-0.00775,0.20598,0.108348,32.102,-780.753607,-780.744972,-780.744028,-780.787804,9
151683,C=Cc1scc(O)c1Cl,-0.3078,99.19,-0.21381,-0.0501,0.16371,0.094671,32.401,-1165.155369,-1165.146506,-1165.145562,-1165.189839,9
151684,C#Cc1scc(O)c1Cl,0.0932,95.84,-0.22206,-0.04854,0.17352,0.070673,31.659,-1163.922747,-1163.914159,-1163.913215,-1163.956635,9
151685,C=Cc1scc(O)c1O,-0.7143,90.87,-0.20383,-0.03454,0.16929,0.107912,31.605,-780.767954,-780.75958,-780.758636,-780.801105,9
151686,C#Cc1scc(O)c1O,0.9252,87.34,-0.21362,-0.03132,0.1823,0.084563,32.592,-779.54019,-779.531535,-779.530591,-779.573464,9
151687,C=CCc1cc(O)cs1,-0.4099,93.13,-0.20519,-0.00523,0.19996,0.132035,33.728,-744.829023,-744.819878,-744.818934,-744.864132,9
151688,C#CCc1cc(O)cs1,-0.0464,87.94,-0.20878,-0.00798,0.2008,0.107937,33.125,-743.595989,-743.587015,-743.586071,-743.631149,9
151689,C=CCc1nc(O)cs1,1.1312,88.97,-0.21389,-0.021,0.19289,0.12084,32.278,-760.896523,-760.88776,-760.886816,-760.931208,9
151690,C#CCc1nc(O)cs1,-0.8478,83.8,-0.21704,-0.02254,0.1945,0.096619,31.696,-759.664124,-759.655501,-759.654557,-759.698959,9
151691,N#CCc1cc(O)cs1,2.1206,83.05,-0.22402,-0.02643,0.19759,0.097723,30.99,-759.703072,-759.694462,-759.693518,-759.738538,9
151692,O=CCc1cc(O)cs1,1.9578,84.36,-0.2166,-0.03284,0.18376,0.107881,31.938,-780.77653,-780.767583,-780.766639,-780.81196,9
151693,Oc1csc(C2CC2)n1,-1.5201,88.08,-0.20826,-0.01801,0.19025,0.122092,31.035,-760.890223,-760.882059,-760.881115,-760.923825,9
151694,Oc1csc(C2CN2)n1,-0.2325,84.53,-0.21568,-0.03009,0.18559,0.11103,29.941,-776.929766,-776.921775,-776.920831,-776.96322,9
151695,Oc1csc(N2CC2)n1,-1.181,83.99,-0.212,-0.02034,0.19166,0.110038,28.135,-776.922348,-776.915193,-776.914248,-776.95433,9
151696,O=[N+]([O-])c1nc(O)cs1,-3.6152,73.86,-0.25338,-0.10882,0.14456,0.062259,26.925,-848.739809,-848.732367,-848.731423,-848.772622,9
151697,N=CNc1cc(O)cs1,0.5133,91.36,-0.19311,-0.01423,0.17888,0.109538,32.676,-776.946871,-776.937832,-776.936888,-776.982162,9
151698,C=CN1C(O)=C[SH]=C1[NH],-0.6401,86.75,-0.18789,-0.01073,0.17716,0.109101,32.633,-776.925965,-776.917318,-776.916374,-776.959481,9
151699,C=NNc1cc(O)cs1,-1.5272,95.64,-0.18198,-0.01774,0.16424,0.107803,33.291,-776.907989,-776.898822,-776.897878,-776.942834,9
151700,C=Cc1c(O)csc1O,-2.0612,88.69,-0.19722,-0.01348,0.18374,0.108188,33.732,-780.761548,-780.752381,-780.751437,-780.795645,9
151701,C#Cc1c(O)csc1O,-2.1936,85.43,-0.20506,-0.01848,0.18658,0.084331,32.685,-779.537524,-779.528843,-779.527899,-779.570835,9
151702,C=COc1cc(O)cs1,0.3638,89.26,-0.20186,-0.00733,0.19453,0.107672,32.644,-780.747889,-780.738955,-780.73801,-780.782572,9
151703,OC1=CSN2CCN=C12,-1.7201,84.97,-0.17814,-0.01544,0.1627,0.111182,27.368,-776.91596,-776.90882,-776.907876,-776.94803,9
151704,Oc1csnc1C1CC1,-1.3726,86.6,-0.22218,-0.0236,0.19858,0.121591,31.213,-760.874237,-760.86592,-760.864976,-760.908335,9
151705,Oc1csnc1C1CN1,0.3319,83.05,-0.22785,-0.03408,0.19377,0.110492,30.167,-776.914548,-776.906382,-776.905437,-776.948231,9
151706,C=CCc1nscc1O,-1.2327,88.2,-0.22727,-0.02602,0.20125,0.120265,32.583,-760.880424,-760.871496,-760.870552,-760.915207,9
151707,C#CCc1nscc1O,-0.0695,83.5,-0.22999,-0.02617,0.20382,0.095888,32.089,-759.646839,-759.637925,-759.636981,-759.681742,9
151708,Oc1csnc1N1CC1,1.513,83.5,-0.22141,-0.02694,0.19447,0.110396,27.603,-776.915284,-776.908304,-776.90736,-776.947124,9
151709,[CH2]C=Nc1nscc1O,1.533,92.86,-0.1913,-0.01825,0.17305,0.109345,32.558,-776.943113,-776.934285,-776.933341,-776.977227,9
151710,O=[N+]([O-])c1nscc1O,3.0395,72.84,-0.25965,-0.11027,0.14938,0.062587,26.1,-848.737156,-848.730074,-848.72913,-848.769527,9
151711,C=CN1[SH]=CC(O)=C1[NH],0.0692,89.98,-0.196,-0.03032,0.16568,0.1084,32.769,-776.908937,-776.89998,-776.899035,-776.94414,9
151712,C=CC1(O)CS(=O)(=O)C1,-3.0686,78.85,-0.2675,-0.00548,0.26202,0.129912,34.371,-819.027077,-819.018183,-819.017238,-819.060701,9
151713,C#CC1(O)CS(=O)(=O)C1,-4.7902,74.0,-0.27876,-0.00163,0.27713,0.105345,34.124,-817.788221,-817.779109,-817.778165,-817.822973,9
151714,C=CC1C(O)CS1(=O)=O,1.365,80.08,-0.25963,-0.01402,0.24561,0.130083,34.433,-819.022586,-819.013222,-819.012278,-819.057264,9
151715,C#CC1C(O)CS1(=O)=O,-2.9187,75.65,-0.26495,-0.00296,0.26199,0.105849,33.836,-817.78581,-817.776581,-817.775637,-817.820518,9
151716,O=C1CS(=O)(=O)C2CC12,-2.0753,71.88,-0.26973,-0.04881,0.22092,0.108546,29.91,-817.851163,-817.843405,-817.842461,-817.883841,9
151717,O=S1(=O)CC(O)C2CC21,-4.2101,74.11,-0.277,0.0394,0.3164,0.132448,32.226,-819.031543,-819.023281,-819.022337,-819.064477,9
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151787,O=c1[nH]c([N+](=O)[O-])cs1,0.3744,75.63,-0.25398,-0.10873,0.14525,0.062562,26.955,-848.762515,-848.75506,-848.754116,-848.795343,9
151788,O=C1N[CH]C([N+](=O)[O-])=[SH]1,1.9313,74.16,-0.25307,-0.0977,0.15537,0.062916,26.769,-848.761101,-848.753631,-848.752687,-848.793964,9
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151818,O=c1[nH]c2c(s1)CNC2,-3.3859,82.49,-0.20772,0.00733,0.21505,0.113027,28.854,-776.964271,-776.956589,-776.955645,-776.996944,9
151819,O=c1[nH]c2c(s1)CCN2,5.1714,82.6,-0.16649,0.02093,0.18742,0.111341,26.328,-776.962748,-776.955759,-776.954815,-776.994866,9
151820,O=c1[nH]c2[nH]ccc2s1,-4.5167,80.69,-0.19022,0.01453,0.20475,0.088936,28.237,-775.788651,-775.781237,-775.780292,-775.820782,9
151821,Oc1[nH]cc2ccsc12,3.4184,86.23,-0.16769,0.00571,0.1734,0.099497,27.811,-759.700118,-759.693067,-759.692122,-759.731726,9
151822,O=c1[nH]cc2ccsn12,1.8527,82.86,-0.17805,-0.02631,0.15174,0.088562,27.286,-775.768981,-775.761921,-775.760976,-775.800761,9
151823,Oc1[nH]cc2ncsc12,4.1217,82.37,-0.18153,-0.01201,0.16952,0.088034,26.601,-775.756265,-775.749423,-775.748479,-775.787753,9
151824,Oc1[nH]cc2sccc12,-3.8178,86.36,-0.16732,0.01313,0.18045,0.099443,27.878,-759.701045,-759.693988,-759.693044,-759.732648,9
151825,O=c1[nH]cc2n1CC=[SH]2,-1.6881,81.23,-0.17947,-0.004,0.17547,0.088835,27.368,-775.780267,-775.773217,-775.772272,-775.811995,9
151826,Oc1[nH]cc2scnc12,-3.3387,82.79,-0.18157,-0.00541,0.17616,0.087945,26.693,-775.755587,-775.748736,-775.747791,-775.787063,9
151827,C#Cc1cc(Cl)c(O)[nH]1,2.3287,87.18,-0.19282,-0.00478,0.18804,0.085415,30.029,-821.06646,-821.05828,-821.057336,-821.099721,9
151828,C=Cc1c[nH]c(O)c1Cl,-1.33,85.58,-0.19036,-0.00716,0.1832,0.109137,28.916,-822.29242,-822.284711,-822.283766,-822.325142,9
151829,C#Cc1c[nH]c(O)c1Cl,2.9773,81.85,-0.19825,0.00616,0.20441,0.085398,30.143,-821.062361,-821.054168,-821.053224,-821.095578,9
151830,C=Cc1cc(Cl)c(O)[nH]1,-2.7694,91.93,-0.18591,-0.01642,0.16949,0.109356,30.716,-822.298772,-822.290347,-822.289402,-822.33255,9
151831,C#CCc1c[nH]c(=O)s1,-3.5124,84.5,-0.21662,0.00147,0.21809,0.097254,31.607,-759.679927,-759.671305,-759.670361,-759.714055,9
151832,C#CCc1csc(=O)[nH]1,-4.1935,84.09,-0.21551,0.00508,0.22059,0.097028,31.655,-759.680636,-759.672036,-759.671092,-759.714751,9
151833,C#CCc1nsc(=O)[nH]1,-2.8685,79.92,-0.24249,-0.01365,0.22884,0.085323,30.459,-775.734338,-775.72591,-775.724966,-775.768654,9
151834,C=Cc1c(Cl)c[nH]c1O,1.8215,85.03,-0.19452,-0.00491,0.18961,0.110551,31.938,-822.301557,-822.293005,-822.292061,-822.335054,9
151835,C#Cc1c(Cl)c[nH]c1O,3.7439,81.78,-0.19686,0.02195,0.21881,0.085317,30.229,-821.064567,-821.056363,-821.055419,-821.097786,9
151836,O=c1[nH]c(C2CC2)cs1,4.8483,86.74,-0.21026,0.00584,0.2161,0.122338,30.993,-760.904334,-760.896123,-760.895179,-760.938105,9
151837,O=c1[nH]cc(C2CC2)s1,-3.4975,87.05,-0.21127,0.00399,0.21526,0.122423,31.0,-760.902463,-760.894217,-760.893273,-760.936224,9
151838,O=c1[nH]c(C2CN2)cs1,3.2286,83.17,-0.21836,-0.00275,0.21561,0.111069,30.035,-776.941501,-776.933404,-776.93246,-776.975356,9
151839,O=c1[nH]cc(C2CN2)s1,-1.8168,83.3,-0.21998,-0.00458,0.2154,0.111189,30.017,-776.940196,-776.932054,-776.93111,-776.974133,9
151840,O=c1[nH]c(N2CC2)cs1,-4.4739,84.37,-0.21086,0.00598,0.21684,0.110136,30.307,-776.932988,-776.924919,-776.923975,-776.966451,9
151841,O=c1[nH]cc(N2CC2)s1,4.4732,88.79,-0.17801,0.01057,0.18858,0.109135,29.136,-776.916918,-776.908923,-776.907979,-776.950728,9
151842,O=c1[nH]c(C2CC2)ns1,4.0672,82.88,-0.2299,-0.01233,0.21757,0.110861,29.679,-776.963004,-776.954994,-776.95405,-776.997321,9
151843,C=CC1=C(O)NC([NH])=[SH]1,1.408,93.51,-0.18555,-0.01722,0.16833,0.108705,33.54,-776.94039,-776.931289,-776.930345,-776.974524,9
151844,C#CC1=C(O)NC([NH])=[SH]1,1.976,89.15,-0.19136,-0.01023,0.18113,0.085012,32.624,-775.711516,-775.70276,-775.701816,-775.745099,9
151845,Oc1[nH]nc2sccc12,-3.6127,81.44,-0.19522,5e-05,0.19527,0.08824,26.209,-775.744293,-775.73757,-775.736626,-775.775695,9
151846,C#Cc1n[nH]c(O)c1Cl,3.3107,77.61,-0.22876,-0.01371,0.21505,0.074199,28.423,-837.102211,-837.094373,-837.093429,-837.135219,9
151847,C#CCc1n[nH]c(=O)s1,2.0022,80.84,-0.24662,-0.02462,0.222,0.085408,30.538,-775.717666,-775.709203,-775.708259,-775.752054,9
151848,O=c1[nH]nc(C2CC2)s1,3.3225,84.15,-0.23486,-0.01781,0.21705,0.110642,29.961,-776.942894,-776.934768,-776.933824,-776.976943,9
151849,O=C1NN2CC2S1(=O)=O,5.7314,66.83,-0.26882,-0.03431,0.23451,0.085017,28.975,-849.909367,-849.901589,-849.900644,-849.942056,9
151850,O=c1[nH]n2c(c1Cl)CC2,-7.4634,79.55,-0.19303,0.00767,0.2007,0.099114,24.765,-838.294796,-838.288191,-838.287247,-838.326599,9
151851,O=c1[nH][nH]c2cscc12,1.5866,81.53,-0.21868,-0.04676,0.17192,0.089511,26.7,-775.751826,-775.745066,-775.744122,-775.783291,9
151852,C=Cn1cc(Cl)c(=O)[nH]1,-4.7656,89.19,-0.20791,-0.03788,0.17003,0.0979,28.809,-838.331825,-838.323846,-838.322902,-838.365411,9
151853,C=CCc1n[nH]c(=O)s1,-2.4215,85.6,-0.2422,-0.02286,0.21934,0.109461,31.194,-776.951287,-776.942601,-776.941657,-776.986131,9
151854,C#CCc1n[nH]c(=O)s1,2.0022,80.84,-0.24662,-0.02462,0.222,0.085408,30.538,-775.717666,-775.709203,-775.708259,-775.752054,9
151855,O=C1NNCCS1(=O)=O,6.9511,71.07,-0.24764,-0.02482,0.22282,0.109705,31.08,-851.13341,-851.125015,-851.124071,-851.166829,9
151856,O=c1[nH]nc(C2CC2)s1,3.3225,84.15,-0.23486,-0.01781,0.21705,0.110642,29.961,-776.942894,-776.934768,-776.933824,-776.976943,9
151857,O=c1[nH][nH]c2ccsc12,-1.1879,80.92,-0.19571,-0.02631,0.1694,0.087699,24.552,-775.746028,-775.739662,-775.738717,-775.777259,9
151858,O=c1[nH][nH]c2sccc12,-1.8917,80.91,-0.19471,-0.00201,0.1927,0.087419,24.816,-775.742891,-775.736452,-775.735508,-775.774186,9
151859,C=Cc1[nH][nH]c(=O)c1Cl,5.9579,84.54,-0.20521,-0.05406,0.15115,0.097379,27.84,-838.332491,-838.324649,-838.323705,-838.366073,9
151860,C#Cc1[nH][nH]c(=O)c1Cl,4.045,81.15,-0.23313,-0.0633,0.16983,0.075529,28.931,-837.105088,-837.097191,-837.096246,-837.138184,9
151861,Oc1nnsc1C1CC1,3.0283,83.12,-0.22986,-0.0502,0.17966,0.109877,30.133,-776.907074,-776.899049,-776.898105,-776.940414,9
151862,C=CCc1snnc1O,2.0112,84.67,-0.23913,-0.05384,0.18529,0.10857,31.371,-776.915755,-776.907025,-776.906081,-776.950777,9
151863,C#CCc1snnc1O,-1.5702,79.67,-0.24129,-0.05416,0.18713,0.084387,30.728,-775.682884,-775.674311,-775.673367,-775.718827,9
151864,O=C1N[SH]=C2C=CC[C]12,2.1715,85.77,-0.2144,-0.04764,0.16676,0.099027,26.389,-759.707313,-759.700574,-759.69963,-759.738795,9
151865,O=C1N[SH]=C2CC=C[C]12,1.9496,85.04,-0.2072,-0.04058,0.16662,0.099109,26.397,-759.705157,-759.698416,-759.697472,-759.736643,9
151866,O=C1N[SH]=C2CCC[C]12,-2.0432,86.12,-0.21387,-0.02089,0.19298,0.122986,25.939,-760.911765,-760.905167,-760.904223,-760.943297,9
151867,O=C1N[SH]=C2CCN[C]12,-2.4828,83.32,-0.17631,-0.01563,0.16068,0.110627,26.531,-776.945446,-776.938255,-776.937311,-776.978049,9
151868,O=c1[nH]sc2cc[nH]c12,2.4336,81.02,-0.20576,-0.01807,0.18769,0.088915,25.71,-775.778101,-775.771518,-775.770574,-775.809417,9
151869,O=C1N[SH]=C2CNC[C]12,1.0629,82.27,-0.21967,-0.02814,0.19153,0.112303,29.083,-776.944198,-776.936347,-776.935403,-776.977139,9
151870,O=C1N[SH]=C2NCC[C]12,-3.2161,84.16,-0.20804,-0.02369,0.18435,0.112397,29.17,-776.952899,-776.945246,-776.944302,-776.985352,9
151871,O=c1[nH]sc2[nH]ccc12,2.9778,80.59,-0.20251,-0.0293,0.17321,0.088576,25.991,-775.772106,-775.765419,-775.764475,-775.803513,9
151872,O=C1N[SH]=C[C]1C1CC1,0.2602,87.85,-0.21186,-0.02917,0.18269,0.121508,31.252,-760.882866,-760.874314,-760.87337,-760.917755,9
151873,O=C1N[SH]=C[C]1C1CN1,-1.8111,84.3,-0.21797,-0.03929,0.17868,0.110338,30.248,-776.920529,-776.912166,-776.911222,-776.955115,9
151874,C=CCc1cs[nH]c1=O,0.0617,89.36,-0.21825,-0.02862,0.18963,0.1204,32.451,-760.892572,-760.883495,-760.882551,-760.927953,9
151875,C#CC[C]1C=[SH]NC1=O,-0.2551,84.39,-0.22203,-0.03045,0.19158,0.096316,31.841,-759.662285,-759.653403,-759.652459,-759.697229,9
151876,O=C1N[SH]=C[C]1N1CC1,0.5277,85.12,-0.20134,-0.02266,0.17868,0.109822,30.395,-776.915775,-776.907471,-776.906526,-776.9496,9
151877,O=c1[nH]scc1[N+](=O)[O-],-5.8608,73.61,-0.25553,-0.09827,0.15726,0.061723,27.202,-848.734335,-848.726511,-848.725567,-848.768332,9
151878,C=CCc1nc(=O)[nH]s1,-2.9064,85.39,-0.23721,-0.04845,0.18876,0.10875,31.424,-776.953233,-776.944327,-776.943383,-776.988985,9
151879,C#CCc1nc(=O)[nH]s1,-4.2048,81.27,-0.23666,-0.04693,0.18973,0.084518,30.862,-775.722257,-775.713538,-775.712594,-775.757014,9
151880,O=c1nc(C2CC2)s[nH]1,2.6736,85.06,-0.23396,-0.0428,0.19116,0.110127,30.058,-776.949089,-776.940909,-776.939965,-776.982884,9
151881,O=c1[nH]snc1C1CC1,-0.786,84.78,-0.222,-0.05136,0.17064,0.109831,30.2,-776.935188,-776.926967,-776.926023,-776.969224,9
151882,C=CCc1ns[nH]c1=O,1.1814,85.64,-0.22976,-0.05116,0.1786,0.108299,31.604,-776.940992,-776.93211,-776.931166,-776.976193,9
151883,C#CCc1ns[nH]c1=O,1.4763,81.19,-0.23408,-0.05563,0.17845,0.084292,30.93,-775.708264,-775.699623,-775.698679,-775.743,9
151884,O=C1NS(=O)(=O)C2CC12,-1.3987,68.07,-0.27961,-0.01777,0.26184,0.097763,29.146,-833.9222,-833.914572,-833.913628,-833.954824,9
151885,O=C1NS(=O)(=O)C2CN12,-0.3471,64.67,-0.29289,-0.01367,0.27922,0.08591,28.141,-849.957172,-849.949691,-849.948747,-849.989742,9
151886,O=C1NS(=O)(=O)C2NC12,-1.4293,65.05,-0.27955,-0.02628,0.25327,0.085998,28.514,-849.95418,-849.946655,-849.945711,-849.986624,9
151887,O=C1C=CCS(=O)(=O)N1,-0.5394,70.77,-0.28108,-0.07234,0.20874,0.09759,29.684,-833.93801,-833.930162,-833.929218,-833.97077,9
151888,O=C1NS(=O)(=O)N2CC12,-1.849,64.44,-0.2898,-0.03008,0.25972,0.086138,28.133,-849.961771,-849.954388,-849.953444,-849.99402,9
151889,O=c1oc2c(s1)CC=C2,4.4756,80.91,-0.21137,-0.03689,0.17448,0.087417,26.751,-779.593639,-779.586672,-779.585728,-779.62546,9
151890,O=c1oc2c(s1)C=CC2,-4.3154,80.16,-0.21285,-0.03353,0.17932,0.087307,26.848,-779.591872,-779.58489,-779.583946,-779.623701,9
151891,O=c1oc2c(s1)CCC2,-4.6152,82.04,-0.22146,8e-05,0.22154,0.111676,28.153,-780.801518,-780.794014,-780.79307,-780.834161,9
151892,Oc1occ2ccsc12,0.7762,82.04,-0.18182,-0.01537,0.16645,0.087608,27.961,-779.572483,-779.565229,-779.564285,-779.604398,9
151893,O=C1OCc2ccsc21,3.7908,79.8,-0.25879,-0.05549,0.2033,0.088774,25.772,-779.613713,-779.606979,-779.606034,-779.64535,9
151894,O=C1OCc2cscc21,3.4353,79.92,-0.25759,-0.05264,0.20495,0.088597,25.927,-779.612887,-779.606152,-779.605208,-779.644531,9
151895,Oc1occ2sccc12,1.4417,82.29,-0.18152,-0.0065,0.17502,0.087631,27.975,-779.573624,-779.566435,-779.565491,-779.605402,9
151896,O=C1OCc2sccc21,4.0253,79.35,-0.2559,-0.04382,0.21208,0.088726,25.866,-779.612813,-779.606051,-779.605107,-779.644481,9
151897,C#Cc1cc(Cl)c(O)o1,1.6027,83.54,-0.20621,-0.02407,0.18214,0.073636,30.017,-840.938556,-840.930299,-840.929355,-840.971924,9
151898,C=Cc1coc(O)c1Cl,0.1182,80.53,-0.20527,-0.02611,0.17916,0.097344,28.992,-842.165588,-842.157706,-842.156762,-842.1986,9
151899,C#Cc1coc(O)c1Cl,-0.9465,77.14,-0.21327,-0.01602,0.19725,0.073566,30.197,-840.934717,-840.926352,-840.925407,-840.968239,9
151900,C=Cc1cc(Cl)c(O)o1,1.949,87.63,-0.19741,-0.02856,0.16885,0.097741,30.675,-842.174061,-842.165601,-842.164657,-842.207765,9
151901,C#CCc1coc(=O)s1,4.1014,79.74,-0.23838,-0.01141,0.22697,0.084664,30.229,-779.547715,-779.539362,-779.538418,-779.581689,9
151902,C#CCc1csc(=O)o1,-3.805,79.86,-0.23546,-0.00487,0.23059,0.08443,30.261,-779.551679,-779.543365,-779.54242,-779.585582,9
151903,C=Cc1c(Cl)coc1O,1.2967,80.72,-0.20262,-0.00826,0.19436,0.097833,30.76,-842.169333,-842.160889,-842.159945,-842.202981,9
151904,C#Cc1c(Cl)coc1O,1.9798,77.35,-0.2116,0.00163,0.21323,0.073676,30.146,-840.937419,-840.92918,-840.928236,-840.97072,9
151905,O=c1oc(C2CC2)cs1,4.0714,82.93,-0.22812,-0.00277,0.22535,0.109631,29.682,-780.774395,-780.766428,-780.765484,-780.808017,9
151906,O=c1occ(C2CC2)s1,-4.6731,82.17,-0.23235,-0.00514,0.22721,0.109842,29.633,-780.771121,-780.763139,-780.762194,-780.804744,9
151907,O=C1[SH]=C2C=CCC2=[SH]1,-4.277,96.14,-0.21097,-0.03859,0.17238,0.084115,28.889,-1102.570633,-1102.563018,-1102.562074,-1102.603458,9
151908,O=C1[SH]=C2CCCC2=[SH]1,-4.454,97.35,-0.21943,-0.02164,0.19779,0.108373,30.269,-1103.77726,-1103.769151,-1103.768207,-1103.810777,9
151909,Oc1scc2c1CC=C2,-0.0768,90.98,-0.19672,-0.01418,0.18254,0.110834,29.726,-743.643213,-743.635436,-743.634492,-743.675942,9
151910,Oc1scc2c1C=CC2,-0.1171,91.08,-0.1914,-0.00595,0.18545,0.110641,27.788,-743.642379,-743.635373,-743.634428,-743.674015,9
151911,Oc1scc2c1CCC2,0.0838,89.97,-0.1974,0.00461,0.20201,0.134337,29.422,-744.844989,-744.837336,-744.836392,-744.877691,9
151912,O=C1[SH]=C[C]2C=CCN21,4.1067,87.71,-0.20437,-0.03818,0.16619,0.100433,27.224,-759.72944,-759.722419,-759.721475,-759.761226,9
151913,O=C1[SH]=C[C]2CC=CN21,-3.9153,85.6,-0.20648,-0.01598,0.1905,0.100061,27.443,-759.724711,-759.717662,-759.716718,-759.756514,9
151914,O=C1[SH]=C[C]2CCCN21,-4.5332,85.33,-0.20404,0.00513,0.20917,0.124059,26.953,-760.931463,-760.924503,-760.923559,-760.963422,9
151915,Oc1scc2c1NCC2,-1.1998,87.63,-0.16181,0.01256,0.17437,0.121641,26.17,-760.880865,-760.874169,-760.873224,-760.912411,9
151916,O=C1[SH]=C[C]2CC=NN21,4.1446,82.6,-0.21641,-0.04182,0.17459,0.087922,26.567,-775.753383,-775.746446,-775.745502,-775.785154,9
151917,O=C1[SH]=C[C]2CCNN21,-4.3918,83.32,-0.20235,0.00175,0.2041,0.112467,28.47,-776.938925,-776.931483,-776.930538,-776.971238,9
151918,Oc1scc2ccoc12,0.2117,82.29,-0.19057,-0.01945,0.17112,0.08715,26.129,-779.565158,-779.558503,-779.557559,-779.596486,9
151919,Oc1scc2c1OCC2,0.6322,83.2,-0.18725,0.00287,0.19012,0.110124,26.08,-780.758423,-780.751748,-780.750804,-780.789952,9
151920,Oc1scc2ccsc12,-0.9143,97.92,-0.18795,-0.0269,0.16105,0.084063,27.907,-1102.557564,-1102.550393,-1102.549449,-1102.589762,9
151921,Oc1scc2c1CNC2,-1.0188,85.99,-0.20485,0.00046,0.20531,0.123564,30.59,-760.879859,-760.871739,-760.870795,-760.912924,9
151922,O=C1[SH]=C[C]2CN=CN21,1.4809,80.73,-0.22346,-0.03484,0.18862,0.088774,26.2,-775.779974,-775.773086,-775.772142,-775.811742,9
151923,O=C1Cc2c1csc2O,3.7029,83.81,-0.22527,-0.05946,0.16581,0.085672,27.122,-779.548903,-779.541718,-779.540774,-779.581088,9
151924,Oc1scc2c1COC2,-1.8848,82.66,-0.20991,-0.00474,0.20517,0.110102,27.832,-780.75846,-780.751004,-780.75006,-780.791113,9
151925,Oc1scc2c1CCN2,1.4457,87.57,-0.17193,0.01152,0.18345,0.122121,30.061,-760.88707,-760.878917,-760.877972,-760.920479,9
151926,O=C1[SH]=C[C]2NCCN21,-5.115,82.55,-0.1907,0.01748,0.20818,0.11293,28.551,-776.973852,-776.966378,-776.965434,-777.006153,9
151927,Oc1scc2[nH]cnc12,-0.8057,82.3,-0.18529,-0.0137,0.17159,0.087928,26.602,-775.756028,-775.749168,-775.748224,-775.787489,9
151928,Oc1scc2occc12,-0.7141,82.03,-0.18915,-0.01535,0.1738,0.087112,26.166,-779.569138,-779.562489,-779.561545,-779.600453,9
151929,Oc1scc2c1CCO2,0.0559,82.82,-0.19532,0.00238,0.1977,0.110538,27.947,-780.765299,-780.757968,-780.757023,-780.79753,9
151930,Oc1scc2sccc12,-1.4163,97.97,-0.18732,-0.02186,0.16546,0.084012,27.971,-1102.558172,-1102.550998,-1102.550054,-1102.590373,9
151931,Oc1sccc1C1CC1,-0.3247,89.4,-0.20296,0.00319,0.20615,0.132753,32.744,-744.814466,-744.805629,-744.804685,-744.849265,9
151932,Oc1sccc1C1CN1,-2.0284,85.9,-0.2112,-0.00307,0.20813,0.121729,31.72,-760.854286,-760.845589,-760.844645,-760.889018,9
151933,Oc1sccc1C1CO1,1.3248,83.56,-0.21223,-0.00582,0.20641,0.108993,30.895,-780.738652,-780.730264,-780.72932,-780.772419,9
151934,C=CCc1ccsc1O,-0.6976,93.05,-0.20797,-0.00278,0.20519,0.131737,33.943,-744.825571,-744.816194,-744.81525,-744.861099,9
151935,C#CCc1ccsc1O,1.0496,87.6,-0.20516,0.00025,0.20541,0.107312,31.498,-743.594063,-743.585556,-743.584612,-743.628157,9
151936,N#CCc1ccsc1O,-3.6541,82.79,-0.22545,-0.01577,0.20968,0.097537,31.14,-759.702863,-759.694156,-759.693212,-759.737665,9
151937,O=CCc1ccsc1O,-3.1451,83.83,-0.21739,-0.02571,0.19168,0.107747,32.059,-780.774446,-780.765347,-780.764403,-780.810017,9
151938,C#Cc1cc(Cl)c(O)s1,-1.1803,98.54,-0.2118,-0.03957,0.17223,0.070218,32.128,-1163.916545,-1163.907541,-1163.906597,-1163.951144,9
151939,Oc1sccc1N1CC1,0.3219,87.68,-0.20015,0.00347,0.20362,0.120586,31.963,-760.843344,-760.83455,-760.833606,-760.878686,9
151940,N=CNc1ccsc1O,2.4269,90.35,-0.18634,-0.00405,0.18229,0.109199,28.794,-776.942921,-776.935251,-776.934307,-776.97588,9
151941,O=[N+]([O-])c1ccsc1O,5.3695,76.39,-0.24342,-0.07051,0.17291,0.073745,28.334,-832.677545,-832.669766,-832.668822,-832.71068,9
151942,C=COc1ccsc1O,1.1347,87.33,-0.20299,-0.00431,0.19868,0.107867,32.355,-780.747007,-780.738166,-780.737222,-780.781643,9
151943,C=Cc1csc(O)c1Cl,-0.6088,97.13,-0.21123,-0.0371,0.17413,0.093775,30.95,-1165.144765,-1165.136111,-1165.135167,-1165.180017,9
151944,C#Cc1csc(O)c1Cl,-1.7477,94.0,-0.21862,-0.03217,0.18645,0.069851,30.224,-1163.913858,-1163.905571,-1163.904627,-1163.947618,9
151945,C=Cc1cc(Cl)c(O)s1,1.6635,101.88,-0.20405,-0.04094,0.16311,0.094177,32.805,-1165.149006,-1165.139763,-1165.138819,-1165.184084,9
151946,C=Cc1csc(O)c1O,1.4433,88.86,-0.19949,-0.0298,0.16969,0.108046,33.492,-780.758325,-780.749263,-780.748319,-780.792385,9
151947,C#Cc1csc(O)c1O,0.2319,86.86,-0.19743,-0.02795,0.16948,0.083541,31.203,-779.527257,-779.518916,-779.517972,-779.56034,9
151948,C#CCC1=[SH]C(=O)[SH]=C1,-3.8015,95.39,-0.23306,-0.02741,0.20565,0.081119,32.416,-1102.520846,-1102.511874,-1102.51093,-1102.555829,9
151949,C=Cc1c(Cl)csc1O,-2.0502,96.92,-0.20946,-0.02546,0.184,0.094397,32.76,-1165.147218,-1165.138099,-1165.137155,-1165.182087,9
151950,C#Cc1c(Cl)csc1O,-2.6593,93.73,-0.21688,-0.02354,0.19334,0.070114,32.205,-1163.915819,-1163.906875,-1163.905931,-1163.950237,9
151951,O=C1[SH]=C[CH]N1C1CC1,-1.823,84.97,-0.21159,0.00534,0.21693,0.122007,30.493,-760.894432,-760.886329,-760.885385,-760.928108,9
151952,C#CCN1[CH]C=[SH]C1=O,2.8458,84.03,-0.21469,0.00085,0.21554,0.097028,28.979,-759.670787,-759.663146,-759.662201,-759.703359,9
151953,O=C1[SH]=C[CH]N1N1CC1,-1.6094,83.03,-0.20871,0.00158,0.21029,0.109682,29.919,-776.898536,-776.890581,-776.889637,-776.931804,9
151954,O=C1[SH]=CC(C2CC2)=[SH]1,-4.1964,97.96,-0.22748,-0.02094,0.20654,0.106276,31.831,-1103.743843,-1103.735223,-1103.734279,-1103.778576,9
151955,Oc1scnc1C1CC1,1.067,87.88,-0.21526,-0.01887,0.19639,0.121473,31.443,-760.874286,-760.865832,-760.864888,-760.908075,9
151956,Oc1scnc1C1CN1,2.7585,84.41,-0.21767,-0.02749,0.19018,0.110449,30.367,-776.915119,-776.906835,-776.905891,-776.948781,9
151957,C=CCc1ncsc1O,-1.6127,88.76,-0.22375,-0.02016,0.20359,0.120193,32.762,-760.880961,-760.871826,-760.870882,-760.916241,9
151958,C#CCc1ncsc1O,-2.2422,84.36,-0.22828,-0.02289,0.20539,0.09621,32.143,-759.648577,-759.639673,-759.638729,-759.683342,9
151959,Oc1scnc1N1CC1,1.6648,84.4,-0.21156,-0.01666,0.1949,0.109165,28.7,-776.904697,-776.896986,-776.896042,-776.937936,9
151960,O=[N+]([O-])c1ncsc1O,-6.3074,72.71,-0.26152,-0.07401,0.18751,0.061891,27.304,-848.726498,-848.718832,-848.717888,-848.759799,9
151961,O=c1scnn1C1CC1,0.6421,81.92,-0.23907,-0.02046,0.21861,0.110196,29.349,-776.931647,-776.923691,-776.922747,-776.965442,9
151962,C#CCn1ncsc1=O,-0.2554,80.44,-0.24606,-0.0267,0.21936,0.085432,29.776,-775.707816,-775.699514,-775.69857,-775.742169,9
151963,[NH]C1=[SH]C(O)=C2CCN12,0.6594,86.4,-0.17708,-0.0002,0.17688,0.109756,29.337,-776.901894,-776.894031,-776.893087,-776.934858,9
151964,C=CC1=C(O)[SH]=C([NH])N1,2.9044,94.86,-0.18492,-0.02899,0.15593,0.108068,32.067,-776.936204,-776.927532,-776.926588,-776.96998,9
151965,C#CC1=C(O)[SH]=C([NH])N1,2.886,89.61,-0.18943,-0.02004,0.16939,0.084477,33.14,-775.705426,-775.696401,-775.695457,-775.73945,9
151966,Oc1sc(O)c2c1CC2,-0.0717,85.14,-0.18277,-0.01497,0.1678,0.10832,28.519,-780.720927,-780.713377,-780.712433,-780.753328,9
151967,Oc1snc2c1CC=C2,-0.0951,86.07,-0.22516,-0.02983,0.19533,0.099807,28.224,-759.697448,-759.690169,-759.689225,-759.729316,9
151968,Oc1snc2c1C=CC2,-0.1309,86.25,-0.21184,-0.0192,0.19264,0.099598,28.39,-759.696081,-759.688752,-759.687808,-759.727995,9
151969,Oc1snc2c1CCC2,0.0565,85.66,-0.2284,-0.01313,0.21527,0.123275,27.945,-760.90045,-760.893293,-760.892349,-760.932363,9
151970,O=c1snc2n1CC=C2,4.8072,81.72,-0.23014,-0.05442,0.17572,0.088986,25.978,-775.784697,-775.777893,-775.776949,-775.816343,9
151971,O=c1snc2n1C=CC2,4.3894,80.33,-0.23216,-0.03008,0.20208,0.088411,26.345,-775.780088,-775.773223,-775.772279,-775.811761,9
151972,O=c1snc2n1CCC2,4.9074,80.92,-0.2322,-0.01035,0.22185,0.112799,27.709,-776.990174,-776.982838,-776.981893,-777.022486,9
151973,Oc1snc2c1NCC2,0.6571,83.25,-0.19352,-0.01037,0.18315,0.111889,29.648,-776.938186,-776.930278,-776.929334,-776.971024,9
151974,Oc1snc2c1CNC2,-0.2972,82.19,-0.21947,-0.01594,0.20353,0.111989,29.282,-776.934418,-776.926682,-776.925738,-776.966918,9
151975,Oc1snc2c1CCN2,-0.9873,83.09,-0.20248,-0.00703,0.19545,0.112426,29.477,-776.949485,-776.941772,-776.940828,-776.981858,9
151976,Oc1snc2[nH]ccc12,0.821,81.9,-0.19341,-0.01867,0.17474,0.088649,28.181,-775.758704,-775.751393,-775.750449,-775.790525,9
151977,Oc1sncc1C1CC1,0.9964,85.05,-0.22958,-0.0153,0.21428,0.121751,31.135,-760.868152,-760.859726,-760.858782,-760.902885,9
151978,Oc1sncc1C1CN1,-0.306,81.46,-0.23868,-0.02266,0.21602,0.110692,30.139,-776.907083,-776.898849,-776.897905,-776.94123,9
151979,C=CCc1cnsc1O,0.1404,88.43,-0.23327,-0.01719,0.21608,0.120574,32.473,-760.878755,-760.869694,-760.868749,-760.914145,9
151980,C#CCc1cnsc1O,0.3101,83.3,-0.23701,-0.01908,0.21793,0.096538,31.828,-759.646922,-759.638098,-759.637154,-759.681982,9
151981,Oc1sncc1N1CC1,0.7993,83.07,-0.22751,-0.0166,0.21091,0.109648,30.359,-776.895952,-776.887691,-776.886747,-776.930089,9
151982,O=[N+]([O-])c1cnsc1O,-3.7881,71.59,-0.27679,-0.08231,0.19448,0.062367,26.934,-848.727092,-848.719567,-848.718623,-848.76011,9
151983,O=c1sncn1C1CC1,-3.4625,80.25,-0.23852,-0.01371,0.22481,0.110645,29.152,-776.949406,-776.941524,-776.94058,-776.982927,9
151984,C#CCn1cnsc1=O,3.3513,79.37,-0.24432,-0.01879,0.22553,0.085759,29.572,-775.725712,-775.717445,-775.716501,-775.760101,9
151985,O=c1s[nH]c2c1CC=C2,-3.9908,88.31,-0.21095,-0.04787,0.16308,0.098875,26.972,-759.706379,-759.699363,-759.698419,-759.738154,9
151986,O=c1s[nH]c2c1C=CC2,3.3716,86.93,-0.20178,-0.02968,0.1721,0.098688,27.158,-759.702974,-759.695907,-759.694963,-759.734798,9
151987,O=c1s[nH]c2c1CCC2,-3.7431,87.81,-0.21662,-0.02668,0.18994,0.123509,30.033,-760.910238,-760.902347,-760.901403,-760.942953,9
151988,O=c1s[nH]c2c1NCC2,3.7914,84.75,-0.19616,-0.03052,0.16564,0.112238,29.212,-776.943192,-776.935541,-776.934597,-776.975653,9
151989,O=c1s[nH]c2cc[nH]c12,-4.0557,83.39,-0.19805,-0.02426,0.17379,0.088348,26.51,-775.770105,-775.763198,-775.762254,-775.801729,9
151990,O=c1s[nH]c2c1CNC2,2.752,83.63,-0.22152,-0.03067,0.19085,0.112148,29.478,-776.942009,-776.934067,-776.933123,-776.975023,9
151991,O=c1s[nH]c2c1CCN2,-5.4104,85.47,-0.19877,-0.01293,0.18584,0.110651,27.081,-776.954523,-776.947141,-776.946197,-776.98704,9
151992,O=c1s[nH]c2[nH]ccc12,4.4569,82.03,-0.19498,-0.01762,0.17736,0.087993,26.872,-775.767257,-775.760236,-775.759292,-775.798978,9
151993,O=c1s[nH]cc1C1CC1,-0.7703,87.61,-0.21821,-0.02963,0.18858,0.121767,31.337,-760.876706,-760.868291,-760.867346,-760.910867,9
151994,O=c1s[nH]cc1C1CN1,-0.7641,84.24,-0.22307,-0.0384,0.18467,0.110574,30.398,-776.915096,-776.906798,-776.905854,-776.949333,9
151995,C#CCc1c[nH]sc1=O,-1.1386,85.33,-0.21802,-0.02801,0.19001,0.096034,30.387,-759.657428,-759.649002,-759.648058,-759.691676,9
151996,O=c1s[nH]cc1N1CC1,-0.4106,85.08,-0.20566,-0.03209,0.17357,0.110006,30.237,-776.907829,-776.899696,-776.898752,-776.941354,9
151997,O=c1s[nH]nc1C1CC1,0.5428,86.1,-0.23024,-0.06061,0.16963,0.109972,30.175,-776.912291,-776.904133,-776.903188,-776.946298,9
151998,C#CCc1n[nH]sc1=O,0.0194,82.96,-0.24109,-0.06394,0.17715,0.084519,30.976,-775.686562,-775.677947,-775.677003,-775.721146,9
151999,Oc1snnc1C1CC1,0.5315,84.69,-0.22989,-0.04293,0.18696,0.109219,30.791,-776.900113,-776.89173,-776.890786,-776.933991,9
152000,C=CCc1nnsc1O,-0.5553,85.3,-0.24404,-0.04501,0.19903,0.107982,32.048,-776.907391,-776.898367,-776.897422,-776.94292,9
152001,C#CCc1nnsc1O,-0.1323,80.91,-0.25035,-0.04899,0.20136,0.08394,31.416,-775.674579,-775.665779,-775.664835,-775.70973,9
152002,O=CC12CC1NC(=S)N2,4.2271,86.56,-0.2102,-0.0502,0.16,0.110731,30.449,-776.943644,-776.935459,-776.934514,-776.977056,9
152003,OCC12CC1NC(=S)N2,5.9601,87.34,-0.2019,0.00134,0.20324,0.134729,32.866,-778.127674,-778.118897,-778.117953,-778.161622,9
152004,O=CC12CNC(=S)N1C2,2.1789,86.93,-0.21789,-0.06123,0.15666,0.110623,29.383,-776.919426,-776.911369,-776.910425,-776.95291,9
152005,OCC12CNC(=S)N1C2,2.6578,87.66,-0.21148,-0.02984,0.18164,0.135367,31.258,-778.113226,-778.104961,-778.104017,-778.14666,9
152006,O=CC1C2CNC(=S)N12,-1.5432,85.41,-0.22046,-0.05692,0.16354,0.111122,28.983,-776.916068,-776.908128,-776.907184,-776.949544,9
152007,OCC1C2CNC(=S)N12,-4.3212,86.65,-0.20666,-0.02423,0.18243,0.135214,31.338,-778.103891,-778.095305,-778.09436,-778.138538,9
152008,O=CC1C2NC(=S)NC12,2.1109,84.89,-0.21765,-0.03661,0.18104,0.111283,29.898,-776.937482,-776.929352,-776.928408,-776.971182,9
152009,OCC1C2NC(=S)NC12,5.5194,86.17,-0.20382,0.00043,0.20425,0.135455,32.191,-778.122339,-778.113686,-778.112742,-778.15671,9
152010,O=CC1Cc2cscc21,1.7483,88.91,-0.24135,-0.03237,0.20898,0.109783,29.017,-743.609747,-743.601989,-743.601045,-743.643106,9
152011,OCC1Cc2cscc21,-1.1409,90.83,-0.22926,-0.00971,0.21955,0.133609,31.556,-744.796584,-744.788247,-744.787303,-744.830159,9
152012,O=CC1Cc2csnc21,0.5896,84.31,-0.24833,-0.04543,0.2029,0.098158,27.793,-759.660497,-759.652976,-759.652032,-759.693482,9
152013,OCC1Cc2csnc21,-1.2205,86.59,-0.24566,-0.03159,0.21407,0.121995,30.435,-760.847439,-760.839278,-760.838334,-760.880914,9
152014,O=CC1Cc2nscc21,0.4356,84.59,-0.25466,-0.04898,0.20568,0.098057,27.951,-759.659708,-759.652121,-759.651177,-759.692928,9
152015,OCC1Cc2nscc21,-2.28,86.51,-0.24592,-0.03156,0.21436,0.121907,30.475,-760.84746,-760.839297,-760.838353,-760.880917,9
152016,O=CC1Cc2nsnc21,-0.7711,80.21,-0.25944,-0.06823,0.19121,0.086321,26.847,-775.709364,-775.70199,-775.701045,-775.742242,9
152017,OCC1Cc2nsnc21,-2.6604,82.35,-0.25791,-0.05671,0.2012,0.110194,29.474,-776.897356,-776.889344,-776.8884,-776.930727,9
152018,OCc1ccccc1Cl,-0.7659,86.68,-0.23995,-0.00831,0.23164,0.123251,30.671,-806.274067,-806.265804,-806.26486,-806.307667,9
152019,OCc1cccc(Cl)c1,2.3829,87.6,-0.24039,-0.01106,0.22933,0.123007,28.741,-806.274049,-806.266526,-806.265582,-806.306635,9
152020,C=Cc1ccc(CO)s1,-1.347,100.83,-0.20456,-0.03468,0.16988,0.132058,33.642,-744.828007,-744.818565,-744.81762,-744.863792,9
152021,C=Cc1csc(CO)c1,0.8805,98.08,-0.21088,-0.02865,0.18223,0.13213,33.53,-744.827868,-744.818544,-744.8176,-744.863649,9
152022,OCc1ccc(Cl)cc1,3.2101,88.18,-0.23466,-0.01078,0.22388,0.123001,28.718,-806.273998,-806.266469,-806.265525,-806.306618,9
152023,OCc1ccc(Cl)cn1,-2.297,84.19,-0.24758,-0.03314,0.21444,0.111442,29.682,-822.323924,-822.315703,-822.314759,-822.357875,9
152024,C=Cc1cc(CO)sn1,-2.9092,92.81,-0.22774,-0.043,0.18474,0.120507,32.434,-760.8811,-760.871915,-760.870971,-760.91696,9
152025,O=Cc1ccc(C=O)s1,0.0,89.84,-0.26903,-0.10407,0.16496,0.085571,28.453,-779.597323,-779.589249,-779.588304,-779.630802,9
152026,O=Cc1ccc(CO)s1,-4.6151,89.05,-0.24085,-0.06434,0.17651,0.108672,31.379,-780.77776,-780.768779,-780.767835,-780.812848,9
152027,OCc1ccc(CO)s1,2.1693,88.02,-0.2208,-0.01334,0.20746,0.132357,33.942,-781.957493,-781.947954,-781.947009,-781.993239,9
152028,C=Cc1cc(CO)ns1,-0.3835,93.61,-0.23652,-0.05217,0.18435,0.120114,30.583,-760.879077,-760.870756,-760.869811,-760.912775,9
152029,OCc1cc(Cl)ccn1,-1.5114,83.47,-0.25968,-0.03134,0.22834,0.111414,29.66,-822.325174,-822.316953,-822.316009,-822.359239,9
152030,OCc1cc(Cl)cnn1,1.6652,79.6,-0.24042,-0.05579,0.18463,0.098872,29.006,-838.339281,-838.331095,-838.330151,-838.373531,9
152031,O=Cc1csc(CO)c1,-3.9756,87.27,-0.24131,-0.05629,0.18502,0.108698,31.296,-780.777635,-780.768817,-780.767872,-780.812278,9
152032,C#Cc1csc(C=O)c1,-3.1783,95.1,-0.24292,-0.07566,0.16726,0.085081,29.894,-742.421122,-742.412977,-742.412032,-742.454422,9
152033,C#Cc1ccc(C=O)s1,3.0573,99.73,-0.24058,-0.08331,0.15727,0.085117,29.899,-742.420222,-742.412023,-742.411078,-742.453542,9
152034,C#Cc1csc(CO)c1,-1.4427,94.2,-0.21819,-0.0198,0.19839,0.107875,31.062,-743.597861,-743.589576,-743.588632,-743.631102,9
152035,C#Cc1ccc(CO)s1,1.8055,96.65,-0.2138,-0.03379,0.18001,0.107976,31.027,-743.598273,-743.58996,-743.589016,-743.631539,9
152036,N#Cc1csc(C=O)c1,-0.8471,87.54,-0.27518,-0.09323,0.18195,0.074883,27.681,-758.524731,-758.516978,-758.516034,-758.557839,9
152037,N#Cc1ccc(C=O)s1,-1.3373,90.47,-0.27216,-0.104,0.16816,0.074885,27.709,-758.521259,-758.513445,-758.512501,-758.554398,9
152038,N#Cc1csc(CO)c1,-5.1395,87.58,-0.24879,-0.04551,0.20328,0.09817,30.557,-759.704601,-759.696048,-759.695104,-759.738877,9
152039,N#Cc1ccc(CO)s1,5.9046,88.91,-0.24431,-0.05622,0.18809,0.097897,28.689,-759.70266,-759.694775,-759.693831,-759.735714,9
152040,O=CC1=CC=CS1(=O)=O,-1.2337,75.48,-0.27658,-0.12144,0.15514,0.08438,29.185,-816.64131,-816.633191,-816.632247,-816.67462,9
152041,O=CC1=CCCS1(=O)=O,-1.617,75.66,-0.27228,-0.08892,0.18336,0.107891,30.761,-817.857917,-817.849254,-817.84831,-817.892402,9
152042,O=CC1C=CCS1(=O)=O,0.452,73.66,-0.26909,-0.05041,0.21868,0.107389,30.763,-817.852516,-817.84405,-817.843105,-817.886691,9
152043,O=CC1CC=CS1(=O)=O,-2.1366,74.58,-0.27081,-0.04984,0.22097,0.107695,30.722,-817.850149,-817.841682,-817.840738,-817.884457,9
152044,O=CC1CCCS1(=O)=O,0.0549,75.52,-0.27105,-0.04904,0.22201,0.131791,32.113,-819.064128,-819.055407,-819.054463,-819.098492,9
152045,O=S1(=O)C=CC=C1CO,-2.3611,75.79,-0.25125,-0.0752,0.17605,0.107583,32.039,-817.828927,-817.820058,-817.819113,-817.863128,9
152046,O=S1(=O)CCC=C1CO,-1.8431,77.33,-0.26432,-0.01246,0.25186,0.131426,33.451,-819.045519,-819.036158,-819.035214,-819.08079,9
152047,O=S1(=O)CC=CC1CO,1.8971,76.42,-0.27481,-0.0079,0.26691,0.13138,33.315,-819.042658,-819.033581,-819.032637,-819.077398,9
152048,O=S1(=O)C=CCC1CO,2.4964,76.3,-0.27461,-0.02429,0.25032,0.131716,33.175,-819.041009,-819.031965,-819.031021,-819.075792,9
152049,O=S1(=O)CCCC1CO,1.7917,77.99,-0.274,0.0499,0.3239,0.15554,34.763,-820.252139,-820.242754,-820.24181,-820.28719,9
152050,OCc1ccncc1Cl,-2.8552,82.29,-0.25495,-0.02949,0.22546,0.111724,29.515,-822.32141,-822.313311,-822.312367,-822.354875,9
152051,O=CC1=CCNC(=S)N1,1.6682,91.87,-0.21701,-0.08425,0.13276,0.111576,30.273,-776.96701,-776.958476,-776.957532,-777.002005,9
152052,O=CC1CCNC(=S)N1,-2.5035,89.73,-0.20667,-0.05088,0.15579,0.135443,31.799,-778.162478,-778.153659,-778.152715,-778.197438,9
152053,OCC1=CCNC(=S)N1,-5.0805,91.95,-0.20397,-0.01554,0.18843,0.134926,31.151,-778.151774,-778.143203,-778.142259,-778.186371,9
152054,OCC1CCNC(=S)N1,5.636,91.83,-0.19495,0.01096,0.20591,0.159494,34.287,-779.353138,-779.343799,-779.342855,-779.388127,9
152055,C#Cc1cc(C=O)sn1,-1.9375,89.49,-0.25922,-0.09508,0.16414,0.073227,28.816,-758.464961,-758.456948,-758.456004,-758.49826,9
152056,C#Cc1cc(CO)sn1,-2.3449,89.91,-0.23858,-0.0394,0.19918,0.096272,29.774,-759.648114,-759.640059,-759.639115,-759.681206,9
152057,O=CC1=CC=NS1(=O)=O,1.4274,70.09,-0.29203,-0.14091,0.15112,0.072991,27.978,-832.699332,-832.691408,-832.690464,-832.732561,9
152058,O=CC1=CCNS1(=O)=O,0.5339,71.49,-0.27674,-0.09401,0.18273,0.096686,30.051,-833.902568,-833.894123,-833.893179,-833.936543,9
152059,O=CC1C=CNS1(=O)=O,0.7204,69.5,-0.25002,-0.05358,0.19644,0.09591,30.317,-833.900764,-833.89233,-833.891386,-833.935394,9
152060,O=CC1CCNS1(=O)=O,1.5325,71.45,-0.27697,-0.05324,0.22373,0.120882,31.163,-835.110576,-835.102086,-835.101142,-835.14473,9
152061,O=S1(=O)NC=CC1=CO,1.643,76.0,-0.2156,-0.03857,0.17703,0.097083,31.118,-833.897141,-833.888772,-833.887828,-833.930676,9
152062,O=S1(=O)N=CC=C1CO,-4.7579,71.74,-0.28224,-0.09469,0.18755,0.096354,30.668,-833.891926,-833.883351,-833.882407,-833.925757,9
152063,O=S1(=O)NCC=C1CO,-2.8404,73.13,-0.26439,-0.0167,0.24769,0.120253,32.735,-835.090945,-835.081801,-835.080857,-835.125693,9
152064,O=S1(=O)NC=CC1CO,2.1323,72.28,-0.23596,0.00497,0.24093,0.119987,32.878,-835.091821,-835.082841,-835.081896,-835.126304,9
152065,O=S1(=O)NCCC1CO,2.3467,73.68,-0.26257,0.05103,0.3136,0.144453,34.102,-836.298006,-836.288701,-836.287757,-836.332719,9
152066,C#Cc1sccc1C=O,-2.6405,94.13,-0.24148,-0.07547,0.16601,0.085143,29.932,-742.420318,-742.412191,-742.411247,-742.453533,9
152067,C=Cc1sccc1CO,-1.2206,97.72,-0.20879,-0.03672,0.17207,0.132179,33.581,-744.828508,-744.819233,-744.818289,-744.863874,9
152068,C#Cc1sccc1CO,-1.34,94.01,-0.21808,-0.035,0.18308,0.108235,32.9,-743.599535,-743.590538,-743.589593,-743.634117,9
152069,N#Cc1sccc1C=O,1.6651,86.6,-0.27332,-0.09713,0.17619,0.07487,27.747,-758.52118,-758.51342,-758.512476,-758.554262,9
152070,N#Cc1sccc1CO,2.5061,86.59,-0.24675,-0.05704,0.18971,0.097951,28.635,-759.704005,-759.696223,-759.695279,-759.736969,9
152071,O=Cc1ccsc1C=O,0.2329,86.46,-0.26666,-0.1014,0.16526,0.085564,28.487,-779.59636,-779.58834,-779.587396,-779.629751,9
152072,O=Cc1sccc1CO,-4.0059,86.93,-0.24563,-0.067,0.17863,0.108844,31.254,-780.778319,-780.769514,-780.76857,-780.813025,9
152073,OCc1ccsc1CO,0.424,85.99,-0.23117,-0.01959,0.21158,0.133293,33.186,-781.960319,-781.951358,-781.950414,-781.994538,9
152074,C#Cc1cc(C=O)ns1,4.1399,90.23,-0.2645,-0.08765,0.17685,0.073113,28.888,-758.462781,-758.454751,-758.453807,-758.496131,9
152075,C#Cc1cc(CO)ns1,-0.1754,90.93,-0.24641,-0.05207,0.19434,0.09621,29.823,-759.647418,-759.639408,-759.638464,-759.680417,9
152076,O=CC1=CCS(=O)(=O)C1,-1.6753,75.87,-0.27614,-0.08691,0.18923,0.107343,28.818,-817.860345,-817.852727,-817.851783,-817.892883,9
152077,O=CC1CCS(=O)(=O)C1,1.8523,76.25,-0.27078,-0.04741,0.22337,0.131448,32.244,-819.06251,-819.053706,-819.052762,-819.097404,9
152078,O=S1(=O)CC=C(CO)C1,5.3684,77.47,-0.26408,-0.00041,0.26367,0.13082,31.527,-819.046411,-819.03809,-819.037145,-819.079718,9
152079,O=S1(=O)CCC(CO)C1,5.331,78.22,-0.27426,0.0496,0.32386,0.15541,34.728,-820.251953,-820.242619,-820.241675,-820.28708,9
152080,O=CC1=CCS(=O)(=O)N1,-1.231,72.27,-0.25509,-0.0866,0.16849,0.095894,30.418,-833.909476,-833.901094,-833.90015,-833.943434,9
152081,O=CC1CCS(=O)(=O)N1,1.5036,70.22,-0.26793,-0.04294,0.22499,0.120312,31.301,-835.110947,-835.102425,-835.101481,-835.145372,9
152082,O=S1(=O)CC=C(CO)N1,4.9206,73.37,-0.23312,0.00986,0.24298,0.119422,33.098,-835.096288,-835.087135,-835.086191,-835.131391,9
152083,O=S1(=O)CCC(CO)N1,-5.2696,74.16,-0.27627,0.04931,0.32558,0.144231,33.936,-836.299246,-836.29009,-836.289146,-836.333897,9
152084,OCc1cnccc1Cl,-0.9401,82.23,-0.25663,-0.03094,0.22569,0.111733,29.51,-822.320551,-822.312441,-822.311497,-822.354098,9
152085,OCc1cncc(Cl)c1,-3.4194,83.55,-0.25062,-0.03062,0.22,0.111558,29.568,-822.32027,-822.312051,-822.311106,-822.354542,9
152086,C=Cc1ncc(CO)s1,-1.7679,96.42,-0.21865,-0.04703,0.17162,0.120557,32.517,-760.886071,-760.876771,-760.875827,-760.922953,9
152087,C#Cc1ncc(C=O)s1,2.5242,94.07,-0.25528,-0.09449,0.16079,0.073402,28.814,-758.469756,-758.461694,-758.46075,-758.503055,9
152088,C#Cc1ncc(CO)s1,2.0273,92.44,-0.22977,-0.05038,0.17939,0.096414,29.838,-759.650484,-759.642359,-759.641414,-759.683656,9
152089,O=CC1=CN=CS1(=O)=O,-0.9138,70.66,-0.28677,-0.13505,0.15172,0.0723,28.444,-832.684573,-832.676415,-832.675471,-832.718158,9
152090,O=CC1CNCS1(=O)=O,-2.1608,73.6,-0.26098,-0.05115,0.20983,0.120406,31.67,-835.098678,-835.089967,-835.089023,-835.133165,9
152091,O=S1(=O)C=NC=C1CO,2.559,71.87,-0.27305,-0.09407,0.17898,0.095674,31.201,-833.873586,-833.864747,-833.863803,-833.907897,9
152092,O=S1(=O)CNCC1CO,2.2282,74.72,-0.24463,0.04497,0.2896,0.144376,34.112,-836.288922,-836.279645,-836.278701,-836.323748,9
152093,O=CC1=CNC(=S)NC1,1.028,97.13,-0.22564,-0.07187,0.15377,0.112703,29.642,-776.977887,-776.969595,-776.968651,-777.012471,9
152094,O=CC1CNC(=S)NC1,-4.2268,88.91,-0.20255,-0.05036,0.15219,0.13554,31.709,-778.162064,-778.153229,-778.152285,-778.196749,9
152095,OCC1=CNC(=S)NC1,5.8177,94.79,-0.20461,-0.02401,0.1806,0.13575,32.719,-778.151543,-778.142435,-778.141491,-778.186866,9
152096,OCC1CNC(=S)NC1,7.1101,91.74,-0.19316,0.01327,0.20643,0.159542,34.283,-779.350925,-779.341523,-779.340579,-779.385953,9
152097,OCc1cnncc1Cl,-2.4854,78.29,-0.23812,-0.05517,0.18295,0.09912,28.866,-838.336143,-838.328051,-838.327107,-838.369796,9
152098,O=CC1[CH][N]NS1(=O)=O,0.4739,66.3,-0.27524,-0.06252,0.21272,0.084033,29.348,-849.930296,-849.92209,-849.921146,-849.964086,9
152099,O=CC1CNNS1(=O)=O,-0.1892,68.36,-0.2615,-0.0551,0.2064,0.109031,30.7,-851.120589,-851.112186,-851.111241,-851.154438,9
152100,O=S1(=O)N[N]C=C1[CH]O,-3.3006,72.3,-0.24229,-0.0684,0.17389,0.085521,29.834,-849.927283,-849.919133,-849.918189,-849.960604,9
152101,O=S1(=O)N[N][CH]C1CO,-3.0467,68.9,-0.26382,-0.03025,0.23357,0.108164,31.844,-851.123163,-851.114377,-851.113433,-851.157241,9
152102,O=S1(=O)NNCC1CO,2.292,70.82,-0.2508,0.04292,0.29372,0.133047,33.23,-852.31054,-852.301548,-852.300604,-852.344806,9
152103,C#Cc1sncc1C=O,2.5697,88.74,-0.26423,-0.09005,0.17418,0.073499,28.753,-758.46845,-758.460468,-758.459523,-758.50167,9
152104,C=Cc1sncc1CO,-0.7675,91.9,-0.23372,-0.05638,0.17734,0.120433,30.443,-760.879256,-760.870906,-760.869962,-760.9132970000001,9
152105,C#Cc1sncc1CO,1.2764,88.6,-0.24319,-0.05529,0.1879,0.096531,29.698,-759.649664,-759.641646,-759.640702,-759.682769,9
152106,O=CC1=CNS(=O)(=O)C1,-0.1994,74.29,-0.25145,-0.06671,0.18474,0.096405,30.338,-833.916512,-833.908199,-833.907255,-833.950142,9
152107,O=CC1CNS(=O)(=O)C1,-3.1958,71.36,-0.2791,-0.05178,0.22732,0.120634,31.28,-835.1091,-835.100465,-835.099521,-835.143828,9
152108,O=S1(=O)CC(CO)=CN1,4.9738,73.67,-0.22791,0.00931,0.23722,0.119607,33.019,-835.094703,-835.085592,-835.084647,-835.129603,9
152109,O=S1(=O)CC(CO)CN1,5.7349,73.95,-0.27303,0.04685,0.31988,0.144508,33.827,-836.298073,-836.289,-836.288056,-836.332692,9
152110,O=CC1CNS(=O)(=O)N1,-3.185,66.15,-0.27291,-0.05531,0.2176,0.109282,30.509,-851.156335,-851.148013,-851.147069,-851.190479,9
152111,O=S1(=O)NCC(CO)N1,-5.0516,69.06,-0.27293,0.05002,0.32295,0.133335,33.132,-852.346117,-852.337233,-852.336288,-852.380459,9
152112,C#Cc1cc(C=O)cs1,-2.515,95.21,-0.23845,-0.06873,0.16972,0.084951,29.989,-742.419173,-742.410992,-742.410048,-742.452525,9
152113,C#Cc1cscc1C=O,-0.4172,91.41,-0.24458,-0.06391,0.18067,0.085029,29.977,-742.418283,-742.410152,-742.409207,-742.45154,9
152114,C#Cc1cc(CO)cs1,1.7383,95.59,-0.21744,-0.03209,0.18535,0.108119,32.954,-743.599534,-743.590488,-743.589544,-743.634268,9
152115,C=Cc1cscc1CO,0.1271,95.85,-0.21423,-0.02904,0.18519,0.132016,31.652,-744.827011,-744.818581,-744.817637,-744.860745,9
152116,C#Cc1cscc1CO,1.6491,92.26,-0.22533,-0.02365,0.20168,0.10819,32.943,-743.599933,-743.59096,-743.590015,-743.634313,9
152117,N#Cc1cc(C=O)cs1,-1.5293,87.41,-0.27131,-0.08754,0.18377,0.074772,27.74,-758.521125,-758.513342,-758.512397,-758.554295,9
152118,N#Cc1cscc1C=O,4.2018,84.59,-0.27095,-0.08034,0.19061,0.074799,27.769,-758.521573,-758.513822,-758.512877,-758.554678,9
152119,N#Cc1cc(CO)cs1,5.6785,88.15,-0.24807,-0.05495,0.19312,0.098048,30.614,-759.703793,-759.695177,-759.694233,-759.738277,9
152120,N#Cc1cscc1CO,-0.5146,85.6,-0.25361,-0.04564,0.20797,0.098016,30.665,-759.705719,-759.697131,-759.696187,-759.74001,9
152121,O=Cc1cscc1C=O,0.0,84.12,-0.26281,-0.07445,0.18836,0.085281,28.597,-779.593168,-779.585086,-779.584142,-779.626763,9
152122,O=Cc1cscc1CO,-3.0459,85.4,-0.24479,-0.0587,0.18609,0.108678,31.387,-780.77632,-780.767518,-780.766574,-780.810729,9
152123,OCc1cscc1CO,0.3668,86.13,-0.2359,-0.01282,0.22308,0.13339,33.141,-781.962313,-781.953468,-781.952524,-781.9963,9
152124,C=Cc1cc(CO)cs1,-1.514,98.9,-0.20826,-0.03364,0.17462,0.132055,33.638,-744.831025,-744.821711,-744.820767,-744.866432,9
152125,C=Cc1nc(CO)cs1,-0.8093,94.23,-0.22072,-0.04914,0.17158,0.120452,32.614,-760.890753,-760.881653,-760.880709,-760.925628,9
152126,O=Cc1csc(C=O)c1,-0.4431,87.13,-0.265,-0.08738,0.17762,0.085457,28.419,-779.599341,-779.591325,-779.590381,-779.632789,9
152127,O=Cc1cc(CO)cs1,4.7485,87.97,-0.2436,-0.06419,0.17941,0.108655,31.303,-780.780623,-780.771741,-780.770797,-780.815692,9
152128,OCc1csc(CO)c1,1.6831,87.14,-0.22346,-0.01043,0.21303,0.132301,33.973,-781.957674,-781.948203,-781.947259,-781.993171,9
152129,C#Cc1nc(C=O)cs1,-2.948,90.88,-0.25352,-0.07723,0.17629,0.073221,28.91,-758.472071,-758.464084,-758.463139,-758.505279,9
152130,C#Cc1nc(CO)cs1,-1.1373,91.4,-0.23009,-0.04929,0.1808,0.096495,31.819,-759.65501,-759.646218,-759.645274,-759.689228,9
152131,C#Cc1nscc1C=O,0.0559,86.91,-0.26314,-0.076,0.18714,0.073306,28.758,-758.465554,-758.457619,-758.456674,-758.498711,9
152132,C=Cc1nscc1CO,2.0386,91.61,-0.22855,-0.04335,0.1852,0.120657,32.334,-760.880925,-760.871935,-760.870991,-760.915675,9
152133,C#Cc1nscc1CO,2.8127,87.95,-0.24065,-0.04391,0.19674,0.096516,31.662,-759.648541,-759.639777,-759.638833,-759.682902,9
152134,O=CC1=CS(=O)(=O)C=C1,1.8512,75.46,-0.2804,-0.1164,0.164,0.084311,29.185,-816.642706,-816.63475,-816.633806,-816.675792,9
152135,O=CC1=CS(=O)(=O)CC1,1.9782,77.61,-0.28133,-0.09602,0.18531,0.108006,30.679,-817.860328,-817.851844,-817.8509,-817.894487,9
152136,O=CC1C=CS(=O)(=O)C1,3.0169,74.16,-0.27795,-0.05171,0.22624,0.107495,30.657,-817.850305,-817.841847,-817.840903,-817.884661,9
152137,O=S1(=O)C=CC(CO)=C1,5.7726,76.18,-0.25662,-0.07836,0.17826,0.107637,31.997,-817.826707,-817.818004,-817.81706,-817.860704,9
152138,O=S1(=O)C=C(CO)CC1,-5.9476,78.08,-0.26807,-0.0264,0.24167,0.131433,33.413,-819.044382,-819.035198,-819.034254,-819.079281,9
152139,O=S1(=O)C=CC(CO)C1,5.629,77.01,-0.27333,-0.02469,0.24864,0.131632,33.15,-819.040676,-819.031697,-819.030753,-819.075356,9
152140,O=CC1=CS(=O)(=O)C=N1,-0.28,71.66,-0.28597,-0.12839,0.15758,0.07208,28.443,-832.683493,-832.67553,-832.674586,-832.716793,9
152141,O=CC1CS(=O)(=O)CN1,-2.4268,72.96,-0.25389,-0.05313,0.20076,0.1201,31.566,-835.100906,-835.092226,-835.091282,-835.136195,9
152142,O=S1(=O)C=NC(CO)=C1,2.093,72.5,-0.28334,-0.10416,0.17918,0.09605,30.872,-833.876289,-833.867816,-833.866872,-833.910112,9
152143,O=S1(=O)CNC(CO)C1,4.6568,75.28,-0.2424,0.04396,0.28636,0.143913,34.195,-836.287927,-836.27867,-836.277725,-836.322907,9
152144,O=CC1=CS(=O)(=O)N=C1,-3.0338,70.97,-0.29647,-0.13173,0.16474,0.072987,27.942,-832.701707,-832.693955,-832.693011,-832.734676,9
152145,O=CC1=CS(=O)(=O)NC1,2.4503,73.38,-0.2812,-0.10073,0.18047,0.096843,29.987,-833.904927,-833.896647,-833.895703,-833.938637,9
152146,O=S1(=O)C=C(CO)C=N1,6.8727,71.83,-0.28441,-0.09689,0.18752,0.096394,30.69,-833.888066,-833.879591,-833.878646,-833.921962,9
152147,O=S1(=O)C=C(CO)CN1,6.4765,73.84,-0.26518,-0.02918,0.236,0.120334,32.645,-835.090263,-835.081309,-835.080365,-835.124736,9
152148,O=CC1CS(=O)(=O)NN1,-2.1032,68.5,-0.25758,-0.0552,0.20238,0.108839,30.661,-851.120589,-851.112227,-851.111283,-851.154556,9
152149,O=S1(=O)CC(CO)NN1,-4.9669,71.16,-0.25943,0.03902,0.29845,0.132569,33.373,-852.313951,-852.304896,-852.303952,-852.349084,9
152150,O=CC1Nc2cscc21,0.0319,84.95,-0.21784,-0.04214,0.1757,0.098643,28.231,-759.647022,-759.639558,-759.638613,-759.679663,9
152151,OCC1Nc2cscc21,-1.8112,87.48,-0.20328,-0.00401,0.19927,0.122332,31.048,-760.83378,-760.825623,-760.824679,-760.867056,9
152152,O=CC1Nc2csnc21,-0.2454,81.01,-0.23263,-0.05321,0.17942,0.086899,27.17,-775.695038,-775.687743,-775.686798,-775.727562,9
152153,OCC1Nc2csnc21,-2.1116,83.43,-0.21749,-0.02696,0.19053,0.110557,30.013,-776.882263,-776.874252,-776.873308,-776.915477,9
152154,O=CC1Nc2nscc21,-1.041,80.63,-0.23425,-0.05267,0.18158,0.086981,27.152,-775.700597,-775.693296,-775.692352,-775.733143,9
152155,OCC1Nc2nscc21,-2.9393,83.12,-0.21904,-0.02238,0.19666,0.110738,29.974,-776.888916,-776.880929,-776.879985,-776.922055,9
152156,OCc1ncccc1Cl,-0.896,83.16,-0.24974,-0.02974,0.22,0.111304,29.645,-822.316954,-822.308819,-822.307875,-822.350588,9
152157,C=Cc1cnc(CO)s1,-0.9769,95.13,-0.21739,-0.04121,0.17618,0.120402,32.607,-760.88695,-760.877619,-760.876674,-760.922926,9
152158,C=Cc1csc(CO)n1,1.3034,93.22,-0.21624,-0.03276,0.18348,0.120099,30.733,-760.888724,-760.880282,-760.879337,-760.922781,9
152159,OCc1ncc(Cl)cn1,0.8646,80.12,-0.25623,-0.05074,0.20549,0.099351,28.781,-838.368822,-838.360663,-838.359719,-838.403048,9
152160,C=Cc1nsc(CO)n1,2.2843,88.32,-0.23733,-0.0488,0.18853,0.108849,31.408,-776.945885,-776.936882,-776.935938,-776.98091,9
152161,C#Cc1csc(C=O)n1,-2.6078,90.84,-0.24997,-0.09085,0.15912,0.073253,28.894,-758.472504,-758.464526,-758.463581,-758.505688,9
152162,C#Cc1cnc(C=O)s1,3.8983,95.33,-0.25424,-0.0972,0.15704,0.07324,28.924,-758.467849,-758.459775,-758.458831,-758.501166,9
152163,C#Cc1csc(CO)n1,1.6232,90.02,-0.2267,-0.03076,0.19594,0.096171,29.998,-759.655746,-759.647634,-759.64669,-759.688892,9
152164,C#Cc1cnc(CO)s1,1.4723,91.98,-0.2271,-0.04299,0.18411,0.096535,31.891,-759.657326,-759.648377,-759.647433,-759.691824,9
152165,O=CC1=NC=CS1(=O)=O,2.0397,71.24,-0.28145,-0.14013,0.14132,0.07197,28.627,-832.679525,-832.671307,-832.670362,-832.713363,9
152166,O=CC1NCCS1(=O)=O,0.5585,72.24,-0.24873,-0.05335,0.19538,0.120373,31.693,-835.098636,-835.089939,-835.088994,-835.133068,9
152167,O=S1(=O)C=CNC1=CO,-3.1962,75.69,-0.21176,-0.03099,0.18077,0.095819,30.46,-833.882683,-833.874267,-833.873323,-833.916729,9
152168,O=S1(=O)C=CN=C1CO,0.4473,72.15,-0.28226,-0.10068,0.18158,0.095613,31.144,-833.880192,-833.871407,-833.870463,-833.91441,9
152169,O=S1(=O)CCNC1CO,-1.9953,75.13,-0.25041,0.0413,0.29171,0.144026,34.148,-836.288771,-836.279511,-836.278566,-836.323407,9
152170,OCc1ncncc1Cl,0.85,78.31,-0.25689,-0.04598,0.21091,0.099609,28.649,-838.367122,-838.35908,-838.358136,-838.400732,9
152171,C#Cc1nsc(C=O)n1,-1.3883,84.48,-0.2706,-0.10925,0.16135,0.061494,27.781,-774.519218,-774.511369,-774.510425,-774.552414,9
152172,C#Cc1nsc(CO)n1,-2.5497,85.23,-0.25037,-0.05073,0.19964,0.084593,28.723,-775.708078,-775.700175,-775.699231,-775.741106,9
152173,O=CC1=NC=NS1(=O)=O,0.5353,65.59,-0.30018,-0.15785,0.14233,0.06068,27.379,-848.742123,-848.734078,-848.733134,-848.776278,9
152174,O=CC1[N][CH]NS1(=O)=O,-3.3438,66.61,-0.27343,-0.06086,0.21257,0.084101,29.596,-849.960285,-849.951873,-849.950929,-849.994682,9
152175,O=S1(=O)NC=NC1=CO,0.1504,72.02,-0.22759,-0.04487,0.18272,0.085307,28.08,-849.961819,-849.954136,-849.953191,-849.994622,9
152176,O=S1(=O)N=CN=C1CO,-3.5637,67.81,-0.29518,-0.10859,0.18659,0.084231,29.942,-849.941219,-849.932673,-849.931729,-849.97513,9
152177,O=S1(=O)N[CH][N]C1CO,0.2446,69.03,-0.26758,-0.01287,0.25471,0.108153,32.005,-851.150962,-851.142014,-851.14107,-851.185394,9
152178,C#Cc1scnc1C=O,-4.205,89.48,-0.25622,-0.08421,0.17201,0.073348,28.881,-758.469108,-758.461118,-758.460174,-758.502313,9
152179,C=Cc1scnc1CO,-0.8645,92.72,-0.22104,-0.04735,0.17369,0.12088,32.346,-760.885817,-760.876858,-760.875914,-760.920475,9
152180,C#Cc1scnc1CO,-0.1764,89.74,-0.23594,-0.04955,0.18639,0.096618,31.777,-759.653051,-759.644174,-759.64323,-759.687624,9
152181,O=CC1NC(=S)N2CC12,5.1916,84.91,-0.21461,-0.05425,0.16036,0.110884,28.906,-776.916853,-776.908921,-776.907977,-776.9505,9
152182,OCC1NC(=S)N2CC12,6.6896,88.01,-0.20417,-0.02162,0.18255,0.135113,31.365,-778.108012,-778.099569,-778.098624,-778.141916,9
152183,C=C1NC(=S)NC1CO,5.1948,94.1,-0.20841,-0.01848,0.18993,0.134422,33.667,-778.154073,-778.14493,-778.143986,-778.18879,9
152184,O=CC1C=CNC(=S)N1,1.4258,90.77,-0.21983,-0.06185,0.15798,0.111653,30.249,-776.961272,-776.952879,-776.951935,-776.995826,9
152185,OCC1C=CNC(=S)N1,4.493,91.75,-0.20672,-0.02355,0.18317,0.135661,32.767,-778.150602,-778.141607,-778.140663,-778.185621,9
152186,O=C[C]1[N]CS(=O)(=O)N1,-0.5798,68.15,-0.2844,-0.10063,0.18377,0.084054,29.643,-849.960516,-849.952166,-849.951222,-849.994431,9
152187,O=S1(=O)C[N][C](CO)N1,-3.0642,69.24,-0.26935,-0.0184,0.25095,0.10874,31.623,-851.161282,-851.152649,-851.151705,-851.195346,9
152188,C=Cc1nnc(CO)s1,-0.6628,90.63,-0.24384,-0.05833,0.18551,0.108048,29.806,-776.91348,-776.905173,-776.904229,-776.947282,9
152189,C#Cc1nnc(C=O)s1,3.3145,88.8,-0.27797,-0.10811,0.16986,0.060772,28.136,-774.491335,-774.483339,-774.482395,-774.524705,9
152190,C#Cc1nnc(CO)s1,0.7294,87.45,-0.257,-0.06318,0.19382,0.083911,29.074,-775.677632,-775.669615,-775.668671,-775.710761,9
152191,O=CC1=NN=CS1(=O)=O,2.011,66.43,-0.29627,-0.14979,0.14648,0.058922,26.38,-848.699445,-848.691921,-848.690977,-848.732366,9
152192,O=S1(=O)C=NNC1=CO,-3.3976,73.38,-0.22437,-0.05889,0.16548,0.083792,29.469,-849.909442,-849.901145,-849.900201,-849.943732,9
152193,O=S1(=O)C=NN=C1CO,-0.6593,68.37,-0.29187,-0.11502,0.17685,0.082868,30.801,-849.901135,-849.892265,-849.891321,-849.935545,9
152194,C#Cc1snnc1C=O,4.1238,85.43,-0.26741,-0.10362,0.16379,0.060724,28.356,-774.489924,-774.481937,-774.480992,-774.523186,9
152195,C=Cc1snnc1CO,-0.2964,88.04,-0.25101,-0.07755,0.17346,0.108804,31.51,-776.912371,-776.903584,-776.90264,-776.946763,9
152196,C#Cc1snnc1CO,-3.1,85.29,-0.25893,-0.07739,0.18154,0.084159,31.028,-775.676444,-775.667635,-775.666691,-775.711347,9
152197,O=C[C]1CS(=O)(=O)N[N]1,-0.1198,71.1,-0.27591,-0.09586,0.18005,0.084061,29.505,-849.937775,-849.929593,-849.928649,-849.971293,9
152198,O=S1(=O)C[C](CO)[N]N1,-4.0136,70.73,-0.25621,-0.02361,0.2326,0.107411,32.2,-851.124451,-851.115522,-851.114578,-851.158898,9
152199,C#Cc1csnc1C=O,-1.1684,87.07,-0.25917,-0.08147,0.1777,0.073081,28.923,-758.461745,-758.453749,-758.452805,-758.495012,9
152200,C=Cc1csnc1CO,-2.1176,91.75,-0.22816,-0.04245,0.18571,0.120164,30.517,-760.875759,-760.867491,-760.866547,-760.909529,9
152201,C#Cc1csnc1CO,-2.6583,88.24,-0.2382,-0.04008,0.19812,0.096229,31.845,-759.648065,-759.639216,-759.638272,-759.682733,9
152202,C=Cc1nc(CO)ns1,-0.747,88.55,-0.25149,-0.0688,0.18269,0.108821,31.47,-776.942084,-776.933063,-776.932119,-776.977266,9
152203,C#Cc1nc(C=O)ns1,-4.5154,85.2,-0.27087,-0.09745,0.17342,0.061464,27.789,-774.518093,-774.510237,-774.509293,-774.551341,9
152204,C#Cc1nc(CO)ns1,0.4806,86.25,-0.26171,-0.07066,0.19105,0.084847,30.642,-775.705821,-775.697105,-775.69616,-775.740365,9
152205,C#Cc1nsnc1C=O,1.6646,82.72,-0.27025,-0.09739,0.17286,0.061471,27.68,-774.511297,-774.503504,-774.50256,-774.544458,9
152206,C=Cc1nsnc1CO,-0.2022,87.62,-0.2389,-0.06064,0.17826,0.10878,31.264,-776.931725,-776.922857,-776.921913,-776.966629,9
152207,C#Cc1nsnc1CO,3.0592,84.03,-0.25072,-0.06351,0.18721,0.084643,30.568,-775.698793,-775.690153,-775.689209,-775.733477,9
152208,O=CC1=NS(=O)(=O)C=C1,-2.1442,70.37,-0.29646,-0.13542,0.16104,0.072879,28.063,-832.701864,-832.694118,-832.693174,-832.734763,9
152209,O=CC1C=CS(=O)(=O)N1,-2.2446,71.01,-0.2674,-0.072,0.1954,0.096009,30.269,-833.896851,-833.888481,-833.887537,-833.931067,9
152210,O=S1(=O)C=CC(=CO)N1,-4.6244,78.23,-0.22374,-0.05942,0.16432,0.096921,31.153,-833.893501,-833.885184,-833.88424,-833.92697,9
152211,O=S1(=O)C=CC(CO)=N1,-5.8584,71.59,-0.28453,-0.09562,0.18891,0.096159,30.828,-833.892505,-833.883965,-833.88302,-833.9267,9
152212,O=S1(=O)C=CC(CO)N1,5.7359,72.72,-0.26676,-0.02876,0.238,0.12028,32.57,-835.087325,-835.078452,-835.077507,-835.121842,9
152213,O=CC1=NS(=O)(=O)C=N1,-0.552,66.41,-0.29946,-0.14658,0.15288,0.060746,27.298,-848.746057,-848.738296,-848.737352,-848.779197,9
152214,O=S1(=O)C=NC(CO)=N1,2.2048,67.99,-0.29758,-0.11953,0.17805,0.084646,29.707,-849.943785,-849.935527,-849.934582,-849.977412,9
152215,O=CC1=NS(=O)(=O)N=C1,-3.4406,66.11,-0.30923,-0.15244,0.15679,0.061294,27.072,-848.757483,-848.749861,-848.748917,-848.790354,9
152216,O=S1(=O)N=CC(=CO)N1,6.1241,73.36,-0.24381,-0.08265,0.16116,0.085708,29.727,-849.953863,-849.945823,-849.944879,-849.987135,9
152217,O=S1(=O)N=CC(CO)=N1,7.0918,67.29,-0.307,-0.11536,0.19164,0.084635,29.792,-849.950453,-849.942053,-849.941109,-849.984757,9
152218,O=CC1Oc2cscc21,0.9788,80.62,-0.22947,-0.04296,0.18651,0.085675,27.54,-779.516472,-779.509028,-779.508084,-779.5493,9
152219,OCC1Oc2cscc21,-0.9134,82.9,-0.21683,-0.01069,0.20614,0.109479,30.312,-780.70974,-780.701577,-780.700633,-780.743157,9
152220,O=Cc1scc2c1CC2,4.583,93.05,-0.24609,-0.06691,0.17918,0.110247,28.928,-743.620437,-743.612716,-743.611771,-743.653187,9
152221,OCc1scc2c1CC2,-0.3499,92.79,-0.21882,-0.00973,0.20909,0.133399,31.842,-744.796141,-744.787582,-744.786638,-744.83025,9
152222,O=Cc1scc2c1NC2,-6.1749,90.82,-0.21134,-0.04718,0.16416,0.098174,27.265,-759.654659,-759.647302,-759.646358,-759.687089,9
152223,OCc1scc2c1NC2,-0.8692,89.46,-0.2032,-0.00687,0.19633,0.122166,31.253,-760.830325,-760.821891,-760.820946,-760.864369,9
152224,O=Cc1scc2c1OC2,5.0826,85.1,-0.24006,-0.06417,0.17589,0.086652,27.326,-779.531027,-779.523609,-779.522665,-779.563533,9
152225,OCc1scc2c1OC2,-0.7671,84.72,-0.21451,-0.01198,0.20253,0.109782,30.251,-780.705948,-780.697681,-780.696737,-780.739857,9
152226,O=Cc1scc2c1CN2,-5.5239,89.68,-0.20276,-0.06178,0.14098,0.097888,27.497,-759.648645,-759.641237,-759.640292,-759.681102,9
152227,OCc1scc2c1CN2,-0.0234,89.07,-0.20029,-0.00566,0.19463,0.122117,31.337,-760.830805,-760.822391,-760.821447,-760.864631,9
152228,O=Cc1scc2c1CO2,-2.858,84.65,-0.23452,-0.07544,0.15908,0.086364,27.481,-779.528387,-779.52095,-779.520005,-779.560885,9
152230,C#Cc1ccsc1C=O,-2.1118,93.82,-0.24714,-0.08074,0.1664,0.085202,29.834,-742.42144,-742.41333,-742.412386,-742.454626,9
152231,C=Cc1ccsc1CO,-0.0632,97.09,-0.21416,-0.02617,0.18799,0.13254,33.419,-744.827251,-744.818119,-744.817175,-744.861936,9
152232,C#Cc1ccsc1CO,-0.3501,92.89,-0.21978,-0.02444,0.19534,0.108202,32.908,-743.599345,-743.590329,-743.589385,-743.633882,9
152233,N#Cc1ccsc1C=O,1.668,86.45,-0.27685,-0.10114,0.17571,0.074944,27.678,-758.523899,-758.516157,-758.515213,-758.556933,9
152234,N#Cc1ccsc1CO,-3.1258,86.09,-0.24682,-0.04483,0.20199,0.098097,30.609,-759.705529,-759.696929,-759.695984,-759.739822,9
152235,O=Cc1ccsc1CO,-3.0029,86.46,-0.2412,-0.05495,0.18625,0.108715,31.387,-780.77699,-780.768153,-780.767208,-780.811527,9
152236,C#Cc1ncsc1C=O,-1.091,88.71,-0.25668,-0.09133,0.16535,0.07355,28.693,-758.472246,-758.464298,-758.463354,-758.505386,9
152237,C=Cc1ncsc1CO,1.2526,93.09,-0.21583,-0.02792,0.18791,0.120603,30.406,-760.885245,-760.877005,-760.87606,-760.918651,9
152238,C#Cc1ncsc1CO,-0.9313,88.56,-0.23006,-0.03667,0.19339,0.096658,31.681,-759.652265,-759.643451,-759.642507,-759.686746,9
152239,O=Cc1snc2c1CC2,-3.3953,87.64,-0.26131,-0.0876,0.17371,0.098365,28.029,-759.666603,-759.658981,-759.658037,-759.699364,9
152240,OCc1snc2c1CC2,-0.6698,87.85,-0.23716,-0.02282,0.21434,0.121437,28.918,-760.84832,-760.840662,-760.839718,-760.880907,9
152241,O=Cc1snc2c1NC2,5.08,86.31,-0.2229,-0.0687,0.1542,0.0862,26.45,-775.698582,-775.691325,-775.690381,-775.730986,9
152242,OCc1snc2c1NC2,-1.5021,84.3,-0.22198,-0.03103,0.19095,0.110783,30.07,-776.881859,-776.873731,-776.872786,-776.915431,9
152243,O=Cc1snc2c1CN2,-4.381,83.92,-0.22026,-0.08004,0.14022,0.086245,26.419,-775.701536,-775.69426,-775.693316,-775.733996,9
152244,OCc1snc2c1CN2,2.9094,83.84,-0.21635,-0.01895,0.1974,0.110404,30.415,-776.88652,-776.878127,-776.877183,-776.920814,9
152245,C#Cc1cnsc1C=O,3.2581,88.43,-0.26093,-0.09914,0.16179,0.073418,28.779,-758.467325,-758.45932,-758.458376,-758.500569,9
152246,C=Cc1cnsc1CO,1.338,91.85,-0.22845,-0.03968,0.18877,0.121027,32.192,-760.87829,-760.869338,-760.868394,-760.912868,9
152247,C#Cc1cnsc1CO,1.0992,87.89,-0.23604,-0.03803,0.19801,0.096341,29.79,-759.651403,-759.643305,-759.642361,-759.684628,9
152248,C#Cc1nnsc1C=O,-2.0695,84.38,-0.27372,-0.11366,0.16006,0.060869,28.161,-774.490733,-774.482788,-774.481844,-774.523977,9
152249,C=Cc1nnsc1CO,-1.3314,89.1,-0.23425,-0.04891,0.18534,0.108062,29.795,-776.910101,-776.901889,-776.900945,-776.943598,9
152250,C#Cc1nnsc1CO,-0.3009,84.65,-0.24735,-0.05715,0.1902,0.083863,29.139,-775.676994,-775.668992,-775.668048,-775.710133,9
152251,OC=Cc1cc(Cl)c[nH]1,-2.7794,91.11,-0.18816,-0.0082,0.17996,0.110845,29.447,-822.304615,-822.296808,-822.295863,-822.337605,9
152252,C=C(O)c1cc(Cl)c[nH]1,-3.273,87.8,-0.19963,-0.01204,0.18759,0.110656,31.547,-822.309671,-822.301252,-822.300308,-822.343863,9
152253,OCCc1cc(Cl)c[nH]1,2.7394,84.16,-0.20785,0.0303,0.23815,0.134181,33.029,-823.500382,-823.491139,-823.490194,-823.53616,9
152254,OC=Cc1cc(Cl)co1,-1.8554,87.29,-0.19898,-0.02096,0.17802,0.098678,29.743,-842.174102,-842.165906,-842.164961,-842.207906,9
152255,OCCc1cc(Cl)co1,-1.5254,80.24,-0.22547,0.00515,0.23062,0.121692,31.573,-843.368302,-843.359362,-843.358418,-843.403593,9
152256,OC=Cc1cc(Cl)cs1,-1.8147,102.05,-0.20485,-0.03749,0.16736,0.095226,31.667,-1165.157081,-1165.148315,-1165.147371,-1165.192109,9
152257,OCCc1cc(Cl)cs1,-1.5665,95.04,-0.23265,-0.02087,0.21178,0.118428,33.404,-1166.35214,-1166.342715,-1166.341771,-1166.388467,9
152258,OCCc1ccc(O)s1,-0.4307,86.48,-0.19994,0.00485,0.20479,0.131438,32.726,-781.958597,-781.94946,-781.948516,-781.994028,9
152259,[NH]C1=[SH]NC(CCO)=C1,2.7542,90.23,-0.206,-0.02294,0.18306,0.132595,34.126,-778.119253,-778.109805,-778.108861,-778.154827,9
152260,OC=Cc1cc(O)cs1,0.5299,92.69,-0.18996,-0.02405,0.16591,0.10896,32.62,-780.769471,-780.760674,-780.75973,-780.80378,9
152261,OCCc1cc(O)cs1,-0.7787,86.19,-0.20901,-0.00327,0.20574,0.132141,34.349,-781.964478,-781.955009,-781.954065,-782.000201,9
152262,O=CCC1CCS1(=O)=O,0.0854,77.0,-0.26399,-0.04082,0.22317,0.130248,32.98,-819.044524,-819.035212,-819.034268,-819.080227,9
152263,O=S1(=O)CCC1CCO,2.8027,79.14,-0.27802,0.05044,0.32846,0.15435,35.447,-820.232513,-820.22267,-820.221726,-820.268248,9
152264,OCCc1ccsc1O,0.463,85.84,-0.20075,0.0036,0.20435,0.131438,32.778,-781.957489,-781.948482,-781.947537,-781.99207,9
152265,O=CCC1CNC(=S)N1,-4.2409,87.63,-0.2042,-0.0426,0.1616,0.134647,31.924,-778.163654,-778.154771,-778.153827,-778.198482,9
152266,OCC=C1CNC(=S)N1,-4.9048,98.43,-0.21012,-0.0208,0.18932,0.134237,33.582,-778.149087,-778.139551,-778.138606,-778.185149,9
152267,OCCC1CNC(=S)N1,-5.9069,91.8,-0.20056,0.00316,0.20372,0.158725,34.392,-779.347919,-779.338381,-779.337437,-779.383435,9
152268,OC=Cc1c[nH]cc1Cl,-0.9383,86.36,-0.18888,0.00617,0.19505,0.111036,29.359,-822.301628,-822.293889,-822.292945,-822.334665,9
152269,OCCc1c[nH]cc1Cl,-0.2749,82.24,-0.21181,0.03485,0.24666,0.134279,33.085,-823.497172,-823.48795,-823.487006,-823.532724,9
152270,[NH]C1=[SH]C(CCO)=CN1,2.7515,88.4,-0.19137,0.00992,0.20129,0.132924,34.392,-778.137447,-778.127835,-778.126891,-778.173421,9
152271,[NH]C1=[SH]NC=C1CCO,-0.0494,88.32,-0.20596,-0.0204,0.18556,0.132747,33.972,-778.115369,-778.105958,-778.105014,-778.150953,9
152272,O=CCC1CNS1(=O)=O,0.5286,72.55,-0.26881,-0.04536,0.22345,0.119159,32.181,-835.0899,-835.080719,-835.079775,-835.125608,9
152273,O=S1(=O)NCC1CCO,3.2472,74.81,-0.26629,0.04262,0.30891,0.143173,34.673,-836.27888,-836.269163,-836.268219,-836.31459,9
152274,OC=Cc1cocc1Cl,0.6163,81.37,-0.20628,-0.01404,0.19224,0.098614,27.769,-842.166823,-842.159396,-842.158452,-842.199722,9
152275,OCCc1cocc1Cl,-1.3355,77.84,-0.23006,0.00798,0.23804,0.121845,31.531,-843.363243,-843.354336,-843.353392,-843.398506,9
152276,OC=Cc1cscc1Cl,0.5392,98.52,-0.20712,-0.03049,0.17663,0.095267,29.55,-1165.154789,-1165.146919,-1165.145975,-1165.1884,9
152277,OCCc1cscc1Cl,-0.7775,93.51,-0.23706,-0.01752,0.21954,0.118348,33.398,-1166.350736,-1166.341362,-1166.340418,-1166.386832,9
152278,OC=Cc1cscc1O,0.3806,90.43,-0.1958,-0.01632,0.17948,0.109128,32.489,-780.767881,-780.759121,-780.758177,-780.802233,9
152279,OCCc1cscc1O,-0.4257,85.51,-0.21202,0.00101,0.21303,0.132088,34.334,-781.963582,-781.954139,-781.953195,-781.999277,9
152280,[NH]C1=[SH]C=C(C=CO)N1,4.6317,92.16,-0.18518,-0.01737,0.16781,0.109488,32.615,-776.938282,-776.929494,-776.92855,-776.972442,9
152281,[NH]C1=[SH]C=C(CCO)N1,4.5469,87.59,-0.19067,0.01696,0.20763,0.132439,34.563,-778.134819,-778.125207,-778.124263,-778.170702,9
152282,OCCc1csc(O)c1,-0.8718,85.82,-0.20508,0.00933,0.21441,0.131723,32.564,-781.959433,-781.950759,-781.949814,-781.993224,9
152283,O=CCC1CS(=O)(=O)C1,-2.133,76.55,-0.27011,-0.04414,0.22597,0.130039,33.015,-819.041579,-819.032334,-819.03139,-819.077362,9
152284,O=S1(=O)CC(CCO)C1,-4.8471,79.06,-0.28033,0.04537,0.3257,0.154079,35.498,-820.230625,-820.220849,-820.219905,-820.266455,9
152285,O=CCC1CS(=O)(=O)N1,1.899,71.96,-0.2685,-0.04763,0.22087,0.118998,32.191,-835.090731,-835.081713,-835.080768,-835.126133,9
152286,O=S1(=O)CC(CCO)N1,4.9009,74.35,-0.26639,0.04755,0.31394,0.14296,34.712,-836.279819,-836.270233,-836.269289,-836.31536,9
152287,O=CCC1NCS1(=O)=O,-0.1689,73.89,-0.25878,-0.04082,0.21796,0.118764,32.542,-835.079335,-835.070016,-835.069072,-835.115132,9
152288,O=S1(=O)CNC1CCO,-2.6682,76.06,-0.2664,0.03478,0.30118,0.142886,34.993,-836.267738,-836.257911,-836.256967,-836.303447,9
152289,OC=Cc1[nH]ccc1Cl,1.3483,89.71,-0.18578,-0.00756,0.17822,0.111043,31.328,-822.305348,-822.296682,-822.295738,-822.340724,9
152290,OCCc1[nH]ccc1Cl,0.9572,82.81,-0.20676,0.03135,0.23811,0.134329,32.967,-823.500716,-823.491523,-823.490579,-823.536257,9
152291,OCCc1[nH]ncc1Cl,3.3656,78.38,-0.23246,0.01429,0.24675,0.122987,29.497,-839.538808,-839.530696,-839.529752,-839.572585,9
152292,OC=Cc1occc1Cl,-0.3167,86.19,-0.19562,-0.02045,0.17517,0.098875,29.622,-842.174757,-842.166622,-842.165678,-842.208512,9
152293,OCCc1occc1Cl,-0.9435,78.86,-0.22123,0.00962,0.23085,0.121577,29.586,-843.366114,-843.358029,-843.357085,-843.399852,9
152294,OC=Cc1sccc1Cl,0.1468,100.57,-0.2021,-0.03691,0.16519,0.095348,31.577,-1165.157427,-1165.148674,-1165.14773,-1165.192495,9
152295,OCCc1sccc1Cl,-0.437,93.51,-0.23228,-0.01995,0.21233,0.118548,33.354,-1166.352188,-1166.342799,-1166.341855,-1166.388176,9
152296,OC=Cc1sccc1O,1.7807,92.58,-0.1816,-0.02057,0.16103,0.108736,32.778,-780.768713,-780.759723,-780.758779,-780.80331,9
152297,OCCc1sccc1O,1.4797,85.65,-0.20632,-0.00461,0.20171,0.132025,34.44,-781.963531,-781.953941,-781.952997,-781.999225,9
152298,C#CC(=O)c1cccs1,-1.2733,90.57,-0.25252,-0.08065,0.17187,0.085537,29.418,-742.417926,-742.409905,-742.408961,-742.451344,9
152299,O=CC=Cc1cccs1,-4.7401,106.01,-0.23308,-0.08004,0.15304,0.109481,29.898,-743.655036,-743.64682,-743.645876,-743.688969,9
152300,O=CC#Cc1cccs1,-4.4292,104.87,-0.24085,-0.08239,0.15846,0.08584,28.889,-742.419053,-742.410816,-742.409871,-742.453471,9
152301,O=CCCc1cccs1,-2.0513,90.28,-0.23183,-0.02725,0.20458,0.132225,31.914,-744.84609,-744.837088,-744.836144,-744.882056,9
152302,C=CC(O)c1cccs1,0.8395,91.87,-0.22945,-0.01324,0.21621,0.132488,32.936,-744.822384,-744.81352,-744.812576,-744.857405,9
152303,C#CC(O)c1cccs1,0.8031,87.63,-0.22838,-0.0139,0.21448,0.10828,32.488,-743.58719,-743.578356,-743.577412,-743.622165,9
152304,OCC=Cc1cccs1,-0.2892,101.69,-0.20947,-0.03772,0.17175,0.132563,32.905,-744.83063,-744.821556,-744.820611,-744.865773,9
152305,C=C(CO)c1cccs1,-0.0493,94.96,-0.21076,-0.03384,0.17692,0.132474,33.175,-744.828647,-744.81964,-744.818696,-744.863835,9
152306,OCC#Cc1cccs1,0.4076,100.61,-0.21854,-0.03713,0.18141,0.109159,31.725,-743.601335,-743.59237,-743.591426,-743.636968,9
152307,OCCCc1cccs1,0.9981,92.67,-0.22159,-0.0041,0.21749,0.156163,34.455,-746.032892,-746.023285,-746.02234,-746.069735,9
152308,C#CC(=O)c1ccns1,1.5302,84.3,-0.27578,-0.09951,0.17627,0.073824,28.27,-758.464247,-758.456364,-758.45542,-758.497738,9
152309,O=CC=Cc1ccns1,-2.0171,98.22,-0.25955,-0.09755,0.162,0.097759,28.794,-759.702844,-759.694733,-759.693789,-759.736898,9
152310,O=CC#Cc1ccns1,-1.6209,97.21,-0.26783,-0.09997,0.16786,0.074143,27.758,-758.466754,-758.458638,-758.457694,-758.501343,9
152311,O=CCCc1ccns1,-0.0434,86.16,-0.25637,-0.04093,0.21544,0.120664,30.659,-760.898493,-760.889641,-760.888696,-760.934872,9
152312,C=CC(O)c1ccns1,3.2429,86.46,-0.2553,-0.0306,0.2247,0.1209,31.781,-760.87347,-760.864774,-760.863829,-760.908413,9
152313,C#CC(O)c1ccns1,-2.8844,82.54,-0.25701,-0.03038,0.22663,0.096666,31.244,-759.638581,-759.629944,-759.629,-759.673452,9
152314,OCC=Cc1ccns1,-2.6987,95.61,-0.23509,-0.05625,0.17884,0.120958,31.706,-760.881471,-760.872537,-760.871593,-760.916708,9
152315,C=C(CO)c1ccns1,2.6492,89.71,-0.23659,-0.05299,0.1836,0.120883,31.936,-760.880084,-760.871231,-760.870287,-760.915768,9
152316,OCC#Cc1ccns1,3.0781,94.73,-0.23888,-0.05161,0.18727,0.097516,30.516,-759.651735,-759.642891,-759.641947,-759.688457,9
152317,OCCCc1ccns1,-3.4147,88.01,-0.254,-0.02551,0.22849,0.14461,31.214,-762.085233,-762.076723,-762.075778,-762.119547,9
152318,C#CC(=O)c1ccsc1,-1.4089,89.03,-0.25418,-0.07263,0.18155,0.085472,29.5,-742.416961,-742.408961,-742.408017,-742.450416,9
152319,O=CC=Cc1ccsc1,-3.9234,104.39,-0.23848,-0.07169,0.16679,0.109468,29.954,-743.653726,-743.645502,-743.644558,-743.687714,9
152320,O=CC#Cc1ccsc1,3.8256,102.13,-0.24599,-0.07565,0.17034,0.085761,28.962,-742.417977,-742.40971,-742.408765,-742.452542,9
152321,O=CCCc1ccsc1,-1.7091,90.86,-0.23547,-0.02464,0.21083,0.132127,31.922,-744.847391,-744.838419,-744.837474,-744.883332,9
152322,C=CC(O)c1ccsc1,-1.4858,91.01,-0.22729,-0.00691,0.22038,0.132378,33.045,-744.823117,-744.814289,-744.813345,-744.857862,9
152323,C#CC(O)c1ccsc1,-1.2889,88.15,-0.23586,-0.0127,0.22316,0.108287,32.468,-743.589332,-743.580579,-743.579635,-743.62391,9
152324,OCC=Cc1ccsc1,-1.0414,100.6,-0.21474,-0.02349,0.19125,0.132578,32.936,-744.829471,-744.820403,-744.819459,-744.864628,9
152325,C=C(CO)c1ccsc1,0.1742,94.51,-0.21693,-0.02119,0.19574,0.132544,33.154,-744.827687,-744.818719,-744.817775,-744.86328,9
152326,OCC#Cc1ccsc1,-1.1503,97.97,-0.2181,-0.02223,0.19587,0.109083,31.779,-743.599976,-743.590963,-743.590019,-743.636263,9
152327,OCCCc1ccsc1,1.263,92.45,-0.22713,-0.00169,0.22544,0.156062,34.477,-746.033145,-746.023575,-746.022631,-746.069555,9
152328,C#CC(=O)c1ccsn1,-2.1416,84.45,-0.27139,-0.08465,0.18674,0.073658,28.382,-758.464588,-758.456744,-758.4558,-758.49803,9
152329,O=CC=Cc1ccsn1,-3.5094,98.49,-0.25448,-0.08469,0.16979,0.097732,28.82,-759.704501,-759.696456,-759.695512,-759.738382,9
152330,O=CC#Cc1ccsn1,-3.6114,96.58,-0.26301,-0.08945,0.17356,0.073987,27.781,-758.464845,-758.456758,-758.455814,-758.49942,9
152331,O=CCCc1ccsn1,-2.2306,86.76,-0.24981,-0.0347,0.21511,0.120407,30.767,-760.901068,-760.892255,-760.891311,-760.937283,9
152332,C=CC(O)c1ccsn1,1.1685,87.03,-0.24918,-0.0288,0.22038,0.1208,31.864,-760.877879,-760.869244,-760.868299,-760.912548,9
152333,C#CC(O)c1ccsn1,-1.0438,83.61,-0.25492,-0.03285,0.22207,0.096605,31.326,-759.642667,-759.634096,-759.633151,-759.677102,9
152334,OCC=Cc1ccsn1,-1.2837,95.73,-0.23042,-0.04067,0.18975,0.120902,31.763,-760.8825,-760.873629,-760.872685,-760.917515,9
152335,C=C(CO)c1ccsn1,-0.7027,90.42,-0.23118,-0.03899,0.19219,0.120881,31.993,-760.883182,-760.874453,-760.873509,-760.917859,9
152336,OCC#Cc1ccsn1,-1.1926,93.87,-0.23461,-0.0421,0.19251,0.097395,30.56,-759.649578,-759.640805,-759.639861,-759.685224,9
152337,OCCCc1ccsn1,-0.1218,88.55,-0.2479,-0.02313,0.22477,0.144139,31.387,-762.087633,-762.079106,-762.078162,-762.122084,9
152338,C#CC(=O)c1cncs1,-0.2228,84.94,-0.27109,-0.09153,0.17956,0.074002,28.271,-758.470127,-758.462249,-758.461304,-758.50354,9
152339,O=CC=Cc1cncs1,-2.7307,99.49,-0.24899,-0.09027,0.15872,0.097941,28.78,-759.708202,-759.700139,-759.699194,-759.742079,9
152340,O=CC#Cc1cncs1,-2.5605,98.32,-0.25665,-0.09283,0.16382,0.074266,27.782,-758.471605,-758.46351,-758.462566,-758.506016,9
152341,O=CCCc1cncs1,1.1433,85.96,-0.25088,-0.03353,0.21735,0.120845,30.718,-760.900862,-760.892068,-760.891124,-760.936461,9
152342,C=CC(O)c1cncs1,1.8754,87.13,-0.24631,-0.02732,0.21899,0.121065,31.755,-760.877284,-760.868602,-760.867658,-760.91217,9
152343,C#CC(O)c1cncs1,-2.1886,82.95,-0.24603,-0.028,0.21803,0.096736,31.382,-759.641724,-759.633003,-759.632059,-759.676541,9
152344,OCC=Cc1cncs1,2.1239,96.34,-0.22474,-0.0496,0.17514,0.121101,31.735,-760.88538,-760.876482,-760.875538,-760.920396,9
152345,C=C(CO)c1cncs1,-1.1591,90.11,-0.22708,-0.04626,0.18082,0.121038,31.988,-760.883576,-760.874752,-760.873808,-760.918431,9
152346,OCC#Cc1cncs1,2.3565,94.87,-0.22803,-0.04498,0.18305,0.09757,28.599,-759.654848,-759.646908,-759.645964,-759.688596,9
152347,OCCCc1cncs1,-1.7608,88.39,-0.2402,-0.02138,0.21882,0.144779,33.263,-762.088181,-762.078779,-762.077835,-762.124372,9
152348,C#CC(=O)c1cnns1,2.7872,79.98,-0.27445,-0.11433,0.16012,0.061378,27.655,-774.489255,-774.481414,-774.48047,-774.522795,9
152349,O=CC=Cc1cnns1,0.2586,93.57,-0.26758,-0.112,0.15558,0.085307,28.246,-775.729144,-775.721075,-775.720131,-775.76316,9
152350,O=CC#Cc1cnns1,0.5396,92.49,-0.27772,-0.11475,0.16297,0.061665,27.189,-774.492074,-774.483991,-774.483047,-774.526772,9
152351,O=CCCc1cnns1,-1.5669,82.23,-0.26289,-0.06192,0.20097,0.108302,30.129,-776.925239,-776.916479,-776.915535,-776.960911,9
152352,C=CC(O)c1cnns1,4.6609,83.18,-0.25706,-0.05366,0.2034,0.10842,31.311,-776.901812,-776.893136,-776.892192,-776.936621,9
152353,C#CC(O)c1cnns1,-4.6879,79.33,-0.25959,-0.05758,0.20201,0.084206,30.758,-775.66642,-775.657759,-775.656815,-775.701271,9
152354,OCC=Cc1cnns1,-4.8346,91.89,-0.24933,-0.07454,0.17479,0.108553,31.146,-776.909542,-776.900667,-776.899722,-776.944635,9
152355,C=C(CO)c1cnns1,4.0483,86.17,-0.25233,-0.07214,0.18019,0.108521,31.342,-776.907979,-776.899213,-776.898269,-776.942905,9
152356,OCC#Cc1cnns1,5.1014,91.28,-0.25305,-0.07271,0.18034,0.085084,29.948,-775.678989,-775.670219,-775.669275,-775.714882,9
152357,OCCCc1cnns1,4.5176,85.06,-0.25599,-0.05234,0.20365,0.13232,32.609,-778.114145,-778.104816,-778.103872,-778.150322,9
152358,C#CC(=O)c1cnsc1,-0.7359,84.05,-0.27512,-0.08398,0.19114,0.073806,28.299,-758.465612,-758.457773,-758.456829,-758.499049,9
152359,O=CC=Cc1cnsc1,-2.3446,98.71,-0.25265,-0.08191,0.17074,0.097774,28.779,-759.702635,-759.694557,-759.693613,-759.736628,9
152360,O=CC#Cc1cnsc1,-2.0312,96.68,-0.26124,-0.08611,0.17513,0.074074,27.783,-758.467131,-758.459033,-758.458089,-758.501646,9
152361,O=CCCc1cnsc1,-0.0974,86.22,-0.25107,-0.03621,0.21486,0.120578,30.66,-760.89786,-760.889053,-760.888108,-760.933937,9
152362,C=CC(O)c1cnsc1,-3.2165,86.46,-0.24813,-0.02752,0.22061,0.120809,31.773,-760.874115,-760.865464,-760.86452,-760.908942,9
152363,C#CC(O)c1cnsc1,-2.6691,83.55,-0.25523,-0.03292,0.22231,0.096686,31.214,-759.639523,-759.630941,-759.629997,-759.674174,9
152364,OCC=Cc1cnsc1,2.4725,95.56,-0.2284,-0.03794,0.19046,0.120946,31.721,-760.879849,-760.870931,-760.869987,-760.91509,9
152365,C=C(CO)c1cnsc1,2.1465,89.94,-0.22987,-0.03717,0.1927,0.120933,31.909,-760.878545,-760.869754,-760.86881,-760.914215,9
152366,OCC#Cc1cnsc1,2.7486,93.42,-0.23218,-0.04072,0.19146,0.097457,30.554,-759.650635,-759.641809,-759.640865,-759.686845,9
152367,OCCCc1cnsc1,2.7974,88.49,-0.24843,-0.02669,0.22174,0.144606,33.173,-762.084708,-762.075347,-762.074403,-762.12103,9
152368,C#CC(=O)c1cnsn1,-0.0883,79.7,-0.28307,-0.09864,0.18443,0.062051,27.193,-774.515006,-774.507324,-774.506379,-774.548413,9
152369,O=CC=Cc1cnsn1,1.8054,93.39,-0.26281,-0.09741,0.1654,0.086104,27.665,-775.755409,-775.74751,-775.746566,-775.789283,9
152370,O=CC#Cc1cnsn1,1.6927,91.61,-0.27488,-0.10298,0.1719,0.062386,26.605,-774.515879,-774.507966,-774.507022,-774.55038,9
152371,O=CCCc1cnsn1,0.786,81.99,-0.25677,-0.063,0.19377,0.108928,29.497,-776.953702,-776.945065,-776.944121,-776.99013,9
152372,C=CC(O)c1cnsn1,2.6933,82.35,-0.26098,-0.05221,0.20877,0.109255,30.661,-776.929972,-776.921511,-776.920567,-776.964572,9
152373,C#CC(O)c1cnsn1,-2.6196,78.93,-0.2671,-0.05643,0.21067,0.085037,30.112,-775.694324,-775.685918,-775.684974,-775.728793,9
152374,OCC=Cc1cnsn1,2.8769,91.04,-0.24146,-0.05894,0.18252,0.109311,30.583,-776.934862,-776.92614,-776.925196,-776.96991,9
152375,C=C(CO)c1cnsn1,-1.4449,85.96,-0.24223,-0.05883,0.1834,0.1093,30.803,-776.935713,-776.927146,-776.926202,-776.970319,9
152376,OCC#Cc1cnsn1,2.9751,89.48,-0.24605,-0.06351,0.18254,0.08582,29.367,-775.702094,-775.693497,-775.692552,-775.737645,9
152377,OCCCc1cnsn1,2.1259,83.88,-0.26033,-0.04839,0.21194,0.132622,30.166,-778.140286,-778.131939,-778.130995,-778.174651,9
152378,C#CC(=O)c1cscn1,-1.7231,84.75,-0.2673,-0.07792,0.18938,0.073677,28.449,-758.466549,-758.458687,-758.457743,-758.500038,9
152379,O=CC=Cc1cscn1,-4.6565,99.82,-0.245,-0.07614,0.16886,0.097897,28.811,-759.709906,-759.701889,-759.700945,-759.743669,9
152380,O=CC#Cc1cscn1,-4.3504,97.48,-0.25509,-0.08244,0.17265,0.074032,27.859,-758.46934,-758.461236,-758.460292,-758.503863,9
152381,O=CCCc1cscn1,2.7997,87.2,-0.24411,-0.03108,0.21303,0.120672,30.743,-760.906043,-760.897296,-760.896352,-760.941628,9
152382,C=CC(O)c1cscn1,-0.6687,87.16,-0.24018,-0.02277,0.21741,0.120851,31.941,-760.881847,-760.873203,-760.872258,-760.916246,9
152383,C#CC(O)c1cscn1,1.8268,83.49,-0.2526,-0.03599,0.21661,0.097072,31.078,-759.647667,-759.639225,-759.638281,-759.681868,9
152384,OCC=Cc1cscn1,0.1393,96.63,-0.22068,-0.03178,0.1889,0.121083,31.749,-760.887029,-760.878193,-760.877248,-760.921856,9
152385,C=C(CO)c1cscn1,-0.2757,90.86,-0.22271,-0.03065,0.19206,0.121026,31.963,-760.88557,-760.876851,-760.875907,-760.919927,9
152386,OCC#Cc1cscn1,0.4411,93.91,-0.2265,-0.03517,0.19133,0.097355,28.667,-759.652722,-759.644784,-759.64384,-759.68646,9
152387,OCCCc1cscn1,-0.9657,88.48,-0.23932,-0.0197,0.21962,0.144517,33.342,-762.091209,-762.08185,-762.080905,-762.127186,9
152388,C#CC(=O)c1csnn1,-0.5742,81.11,-0.27214,-0.09191,0.18023,0.060949,27.998,-774.488402,-774.48051,-774.479566,-774.521992,9
152389,O=CC=Cc1csnn1,-3.1153,95.43,-0.25686,-0.08874,0.16812,0.085212,28.324,-775.731788,-775.723755,-775.722811,-775.765634,9
152390,O=CC#Cc1csnn1,-2.4401,93.47,-0.2721,-0.09565,0.17645,0.06136,27.365,-774.491578,-774.483485,-774.48254,-774.526116,9
152391,O=CCCc1csnn1,0.0165,82.35,-0.26228,-0.06086,0.20142,0.107944,30.202,-776.927958,-776.919189,-776.918245,-776.963835,9
152392,C=CC(O)c1csnn1,1.3523,84.62,-0.25408,-0.05593,0.19815,0.108139,31.357,-776.901642,-776.892959,-776.892015,-776.936394,9
152393,C#CC(O)c1csnn1,-0.2417,80.1,-0.26993,-0.06543,0.2045,0.084497,30.479,-775.670215,-775.661791,-775.660847,-775.704481,9
152394,OCC=Cc1csnn1,1.532,92.76,-0.23637,-0.05648,0.17989,0.108474,31.2,-776.910573,-776.90174,-776.900796,-776.945482,9
152395,C=C(CO)c1csnn1,-1.7972,87.34,-0.23791,-0.057,0.18091,0.108427,31.374,-776.909376,-776.900687,-776.899743,-776.943796,9
152396,OCC#Cc1csnn1,2.1606,90.56,-0.24265,-0.06208,0.18057,0.084757,28.096,-775.676624,-775.668722,-775.667778,-775.710346,9
152397,OCCCc1csnn1,-1.7836,85.73,-0.2583,-0.05306,0.20524,0.132139,32.669,-778.11605,-778.106748,-778.105804,-778.15211,9
152398,C#CC(=O)c1nccs1,1.775,86.66,-0.26392,-0.09396,0.16996,0.073806,28.364,-758.469606,-758.461724,-758.46078,-758.503021,9
152399,O=CC=Cc1nccs1,4.053,100.39,-0.24704,-0.09367,0.15337,0.097779,28.881,-759.709465,-759.701379,-759.700434,-759.743389,9
152400,O=CC#Cc1nccs1,3.9077,99.56,-0.25491,-0.09674,0.15817,0.074103,27.822,-758.469368,-758.461279,-758.460335,-758.503804,9
152401,O=CCCc1nccs1,2.9064,87.22,-0.245,-0.03311,0.21189,0.120656,30.791,-760.90611,-760.897277,-760.896332,-760.942337,9
152402,C=CC(O)c1nccs1,0.9144,87.06,-0.23729,-0.02232,0.21497,0.120871,31.951,-760.882406,-760.873714,-760.87277,-760.91696,9
152403,C#CC(O)c1nccs1,-0.7156,83.79,-0.24274,-0.02823,0.21451,0.096687,31.391,-759.646673,-759.638016,-759.637071,-759.681153,9
152404,OCC=Cc1nccs1,-0.7919,96.7,-0.22395,-0.05184,0.17211,0.120947,31.846,-760.887656,-760.878733,-760.877789,-760.922729,9
152405,C=C(CO)c1nccs1,0.5698,90.95,-0.2251,-0.0483,0.1768,0.120869,32.123,-760.888501,-760.879669,-760.878724,-760.923313,9
152406,OCC#Cc1nccs1,-0.9911,95.56,-0.22843,-0.04705,0.18138,0.097424,28.647,-759.654047,-759.646116,-759.645172,-759.687768,9
152407,OCCCc1nccs1,-0.041,88.98,-0.23803,-0.0199,0.21813,0.144443,31.428,-762.091914,-762.083354,-762.08241,-762.126321,9
152408,C#CC(=O)c1ncns1,0.9932,80.08,-0.28995,-0.11219,0.17776,0.062187,27.189,-774.519397,-774.511653,-774.510709,-774.552881,9
152409,O=CC=Cc1ncns1,1.294,92.33,-0.26893,-0.11078,0.15815,0.086185,27.716,-775.760771,-775.752805,-775.751861,-775.794795,9
152410,O=CC#Cc1ncns1,1.0666,91.61,-0.28155,-0.11409,0.16746,0.062504,26.654,-774.520505,-774.512536,-774.511592,-774.555176,9
152411,O=CCCc1ncns1,-0.4573,82.27,-0.26086,-0.05213,0.20873,0.109179,29.526,-776.96027,-776.951619,-776.950675,-776.996324,9
152412,C=CC(O)c1ncns1,3.0677,82.2,-0.2673,-0.0404,0.2269,0.109305,30.748,-776.937592,-776.929033,-776.928089,-776.97224,9
152413,C#CC(O)c1ncns1,-2.4943,79.15,-0.27862,-0.05474,0.22388,0.084581,28.343,-775.695627,-775.687609,-775.686665,-775.730133,9
152414,OCC=Cc1ncns1,3.2752,90.47,-0.24891,-0.07003,0.17888,0.109439,30.606,-776.94176,-776.932989,-776.932045,-776.976884,9
152415,C=C(CO)c1ncns1,2.049,85.47,-0.24947,-0.06719,0.18228,0.1094,30.847,-776.942764,-776.934109,-776.933165,-776.977596,9
152416,OCC#Cc1ncns1,3.4911,90.17,-0.25377,-0.0671,0.18667,0.085986,29.372,-775.708312,-775.699687,-775.698743,-775.743973,9
152417,OCCCc1ncns1,2.5791,84.26,-0.27034,-0.04035,0.22999,0.133265,32.045,-778.147291,-778.138077,-778.137133,-778.183558,9
152418,C#CC(=O)c1ncsn1,2.3588,79.74,-0.27417,-0.09194,0.18223,0.061945,27.291,-774.515748,-774.50804,-774.507096,-774.54928,9
152419,O=CC=Cc1ncsn1,4.0477,93.25,-0.25689,-0.09099,0.1659,0.086268,27.648,-775.762572,-775.754729,-775.753785,-775.796234,9
152420,O=CC#Cc1ncsn1,4.0785,91.13,-0.27637,-0.09787,0.1785,0.062317,26.679,-774.518079,-774.510123,-774.509179,-774.552828,9
152421,O=CCCc1ncsn1,-2.9547,82.76,-0.25342,-0.05153,0.20189,0.109023,29.576,-776.961293,-776.952718,-776.951774,-776.996861,9
152422,C=CC(O)c1ncsn1,-0.1346,83.0,-0.26349,-0.04357,0.21992,0.109121,30.754,-776.932446,-776.923966,-776.923021,-776.966937,9
152423,C#CC(O)c1ncsn1,0.0109,79.12,-0.27257,-0.04926,0.22331,0.084756,30.32,-775.696756,-775.688163,-775.687219,-775.731685,9
152424,OCC=Cc1ncsn1,0.5676,91.33,-0.24013,-0.05034,0.18979,0.109492,30.546,-776.942255,-776.933606,-776.932662,-776.976966,9
152425,C=C(CO)c1ncsn1,0.9607,86.38,-0.2409,-0.05001,0.19089,0.109456,30.767,-776.942897,-776.934387,-776.933442,-776.977025,9
152426,OCC#Cc1ncsn1,0.5132,89.4,-0.24661,-0.05538,0.19123,0.085767,29.429,-775.704554,-775.695935,-775.69499,-775.740148,9
152427,OCCCc1ncsn1,-0.2471,84.21,-0.26366,-0.04053,0.22313,0.132704,32.222,-778.147471,-778.13822,-778.137275,-778.184013,9
152428,C#CC(=O)c1nncs1,0.7721,80.76,-0.27986,-0.106,0.17386,0.061562,27.507,-774.496382,-774.488598,-774.487654,-774.529827,9
152429,O=CC=Cc1nncs1,-1.9015,93.12,-0.26545,-0.10488,0.16057,0.085575,28.034,-775.737715,-775.729743,-775.728799,-775.771591,9
152430,O=CC#Cc1nncs1,1.9222,92.34,-0.28133,-0.10854,0.17279,0.061805,27.005,-774.496562,-774.48856,-774.487616,-774.531087,9
152431,O=CCCc1nncs1,-1.0294,82.61,-0.26137,-0.04785,0.21352,0.108508,29.916,-776.935981,-776.927246,-776.926301,-776.972242,9
152432,C=CC(O)c1nncs1,2.468,82.64,-0.2646,-0.03798,0.22662,0.108741,31.03,-776.912727,-776.904149,-776.903205,-776.947369,9
152433,C#CC(O)c1nncs1,-0.6635,78.99,-0.26776,-0.04158,0.22618,0.084587,30.444,-775.675657,-775.667168,-775.666224,-775.710659,9
152434,OCC=Cc1nncs1,2.746,91.1,-0.24807,-0.06379,0.18428,0.1088,30.954,-776.917962,-776.909171,-776.908227,-776.952938,9
152435,C=C(CO)c1nncs1,-0.4082,86.04,-0.24955,-0.06084,0.18871,0.108757,31.207,-776.918836,-776.910146,-776.909202,-776.953444,9
152436,OCC#Cc1nncs1,2.7475,90.51,-0.25224,-0.06074,0.1915,0.085227,29.773,-775.683521,-775.674807,-775.673863,-775.719495,9
152437,OCCCc1nncs1,0.5234,84.94,-0.26331,-0.03665,0.22666,0.132352,32.509,-778.122773,-778.113434,-778.112489,-778.159683,9
152438,C#CC(=O)S(=O)(=O)C#C,-0.7361,75.46,-0.28636,-0.10454,0.18182,0.056762,32.605,-815.340133,-815.330497,-815.329553,-815.375937,9
152439,C#CS(=O)(=O)C=CC=O,0.9915,80.92,-0.28087,-0.10821,0.17266,0.081277,32.647,-816.580154,-816.570666,-816.569722,-816.61567,9
152440,C#CS(=O)(=O)C#CC=O,0.9129,79.22,-0.29985,-0.10599,0.19386,0.057914,31.446,-815.330569,-815.321063,-815.320119,-815.366877,9
152441,C#CS(=O)(=O)CCC=O,-0.6852,76.39,-0.27023,-0.04309,0.22714,0.104415,34.388,-817.791657,-817.781624,-817.78068,-817.828316,9
152442,C=CC(O)S(=O)(=O)C=C,0.4174,82.55,-0.26472,-0.04211,0.22261,0.128493,36.313,-819.018454,-819.008372,-819.007428,-819.054057,9
152443,C#CS(=O)(=O)C(O)C=C,-0.1777,79.41,-0.27584,-0.03782,0.23802,0.104683,35.492,-817.772366,-817.762393,-817.761449,-817.807892,9
152444,C#CC(O)S(=O)(=O)C=C,1.1208,77.35,-0.26774,-0.0446,0.22314,0.104152,35.692,-817.7807,-817.770724,-817.76978,-817.816209,9
152445,C#CC(O)S(=O)(=O)C#C,0.113,76.18,-0.28336,-0.04102,0.24234,0.080508,34.898,-816.534047,-816.524159,-816.523215,-816.569396,9
152446,C=CS(=O)(=O)C=CCO,2.7103,84.61,-0.27436,-0.05103,0.22333,0.128388,36.324,-819.011687,-819.0013,-819.000356,-819.048272,9
152447,C#CS(=O)(=O)C=CCO,-2.6998,81.04,-0.2822,-0.05542,0.22678,0.104674,35.417,-817.765624,-817.755421,-817.754477,-817.801991,9
152448,C=CS(=O)(=O)C(=C)CO,-1.8203,81.03,-0.27682,-0.04877,0.22805,0.128441,36.54,-819.012951,-819.002651,-819.001707,-819.048909,9
152449,C#CS(=O)(=O)C(=C)CO,2.5277,77.88,-0.28262,-0.04914,0.23348,0.104784,35.602,-817.767508,-817.7574,-817.756456,-817.803222,9
152450,C=CS(=O)(=O)C#CCO,1.4006,82.91,-0.28736,-0.05414,0.23322,0.105523,34.871,-817.772399,-817.762203,-817.761259,-817.809628,9
152451,C#CS(=O)(=O)C#CCO,-3.9616,80.05,-0.28897,-0.05194,0.23703,0.081444,34.105,-816.522075,-816.511933,-816.510989,-816.559269,9
152452,C=CS(=O)(=O)CCCO,-3.1956,81.63,-0.27759,-0.03616,0.24143,0.152083,37.88,-820.224443,-820.213627,-820.212683,-820.261633,9
152453,C#CS(=O)(=O)CCCO,-1.04,79.73,-0.27907,-0.02437,0.2547,0.128461,36.922,-818.978971,-818.968289,-818.967345,-819.016112,9
152454,OCCn1ccc(Cl)c1,-3.425,83.55,-0.21184,0.02876,0.2406,0.134079,32.521,-823.492765,-823.483621,-823.482677,-823.528428,9
152455,OCCn1cc(Cl)cn1,2.1538,79.93,-0.23674,0.00753,0.24427,0.122888,31.048,-839.535902,-839.526998,-839.526053,-839.571364,9
152456,O=CCN1CCNC1=S,2.2532,88.69,-0.2132,-0.03644,0.17676,0.134321,31.642,-778.156148,-778.147083,-778.146139,-778.191777,9
152457,OCCN1CCNC1=S,-0.3665,90.82,-0.20145,0.00477,0.20622,0.15853,34.118,-779.343412,-779.333685,-779.332741,-779.379749,9
152458,O=CCN1CCS1(=O)=O,0.4219,72.92,-0.26189,-0.04288,0.21901,0.118627,32.034,-835.087292,-835.078108,-835.077164,-835.123009,9
152459,O=S1(=O)CCN1CCO,2.1537,75.27,-0.2544,0.04792,0.30232,0.142826,34.491,-836.275165,-836.265369,-836.264425,-836.311313,9
152460,[NH]C1=[SH]C=CN1CCO,-1.4183,86.94,-0.19018,0.01323,0.20341,0.132916,31.697,-778.127925,-778.119442,-778.118498,-778.161641,9
152461,O=CCN1CS(=O)(=O)C1,1.2678,73.36,-0.26322,-0.04768,0.21554,0.117892,32.462,-835.068268,-835.05906,-835.058116,-835.103792,9
152462,O=S1(=O)CN(CCO)C1,4.5034,76.57,-0.24936,0.02953,0.27889,0.141909,34.699,-836.256054,-836.246222,-836.245278,-836.292494,9
152463,[NH]C1=CC=[SH]N1CCO,1.9781,86.88,-0.19284,-0.02497,0.16787,0.132787,33.501,-778.111988,-778.102576,-778.101632,-778.147692,9
152464,N#CC(=O)c1cccs1,4.9387,85.26,-0.2722,-0.10442,0.16778,0.075004,27.539,-758.518895,-758.51119,-758.510246,-758.552139,9
152465,O=CCNc1cccs1,1.5422,88.89,-0.19763,-0.03901,0.15862,0.120275,32.009,-760.885074,-760.87602,-760.875076,-760.921281,9
152466,N#CC(O)c1cccs1,1.79,83.13,-0.24659,-0.03404,0.21255,0.097906,28.366,-759.692512,-759.684982,-759.684038,-759.725124,9
152467,OCCNc1cccs1,2.3586,91.89,-0.17513,0.02107,0.1962,0.14339,33.409,-762.072299,-762.062853,-762.061909,-762.108507,9
152468,O=CC[N]C1=[SH]NC=C1,5.652,89.34,-0.20938,-0.03761,0.17177,0.107766,31.541,-776.92011,-776.911069,-776.910124,-776.956292,9
152469,OCCN=c1cc[nH]s1,-3.1846,92.01,-0.18911,-0.01608,0.17303,0.131421,32.581,-778.105227,-778.09596,-778.095016,-778.140934,9
152470,N#CC(=O)c1ccsc1,-4.4957,83.93,-0.27231,-0.09734,0.17497,0.074907,27.634,-758.518274,-758.510586,-758.509642,-758.551557,9
152471,O=CCNc1ccsc1,1.2862,88.49,-0.20679,-0.0331,0.17369,0.120624,31.711,-760.886338,-760.877431,-760.876487,-760.922233,9
152472,N#CC(O)c1ccsc1,1.156,83.01,-0.25028,-0.02824,0.22204,0.097919,30.409,-759.695227,-759.686848,-759.685904,-759.729611,9
152473,OCCNc1ccsc1,-2.6926,91.46,-0.17923,0.00581,0.18504,0.143723,33.224,-762.072968,-762.063661,-762.062716,-762.108803,9
152474,O=CCNc1ccsn1,1.1715,84.65,-0.2205,-0.03765,0.18285,0.109137,30.466,-776.947167,-776.938455,-776.937511,-776.98323,9
152475,OCCNc1ccsn1,2.7005,87.38,-0.19857,-0.01126,0.18731,0.132528,31.711,-778.135162,-778.126264,-778.125319,-778.17051,9
152476,O=CCNc1cncs1,-0.0328,84.69,-0.21608,-0.04359,0.17249,0.108855,30.744,-776.939314,-776.930465,-776.92952,-776.975458,9
152477,OCCNc1cncs1,-4.0388,87.92,-0.18949,0.00193,0.19142,0.131956,32.199,-778.127271,-778.118018,-778.117074,-778.163344,9
152478,O=CCNc1cnsc1,-0.2993,84.02,-0.2178,-0.04316,0.17464,0.108882,30.615,-776.936195,-776.927396,-776.926451,-776.97206,9
152479,OCCNc1cnsc1,3.9023,87.14,-0.19455,-0.01674,0.17781,0.132215,31.902,-778.12374,-778.114654,-778.11371,-778.15944,9
152480,O=CCNc1cscn1,-2.5224,85.28,-0.20891,-0.02954,0.17937,0.109156,30.701,-776.949335,-776.940646,-776.939701,-776.984694,9
152481,OCCNc1cscn1,-1.4726,87.67,-0.18712,-0.01247,0.17465,0.132225,32.041,-778.133991,-778.124837,-778.123892,-778.170224,9
152482,O=CCNc1nccs1,-1.2703,84.9,-0.21367,-0.04397,0.1697,0.108979,30.863,-776.951176,-776.942353,-776.941409,-776.986875,9
152483,OCCNc1nccs1,-2.5342,87.53,-0.19549,0.01031,0.2058,0.132457,31.959,-778.139906,-778.130902,-778.129958,-778.175285,9
152484,O=CC[N]C1=[SH]C=CN1,-5.2773,86.56,-0.20347,-0.01708,0.18639,0.10806,31.623,-776.945221,-776.936181,-776.935237,-776.981357,9
152485,OCCN=c1[nH]ccs1,-2.0568,89.46,-0.19116,0.01411,0.20527,0.132477,34.05,-778.13112,-778.121565,-778.120621,-778.167175,9
152486,O=CCNC(=S)N1CC1,3.6491,93.07,-0.20917,-0.03121,0.17796,0.131211,31.913,-778.101171,-778.091838,-778.090894,-778.138006,9
152487,OCCNC(=S)N1CC1,0.6496,92.16,-0.20561,-0.01501,0.1906,0.156281,35.84,-779.297218,-779.286911,-779.285967,-779.334274,9
152488,[CH2]C=NC(=S)NCCO,1.8595,99.92,-0.20553,-0.01394,0.19159,0.154756,36.445,-779.324804,-779.314296,-779.313352,-779.361773,9
152489,C#CS(=O)(=O)NCC=O,1.0173,71.8,-0.26658,-0.04853,0.21805,0.092981,34.173,-833.84073,-833.830791,-833.829846,-833.877279,9
152490,C=CS(=O)(=O)NCCO,3.0022,77.71,-0.26768,-0.03165,0.23603,0.140999,37.257,-836.27403,-836.263333,-836.262389,-836.311373,9
152491,C#CS(=O)(=O)NCCO,2.8941,75.15,-0.282,-0.01492,0.26708,0.117546,36.253,-835.030353,-835.019901,-835.018957,-835.067479,9
152492,O=CC(=O)c1cccs1,-4.5176,84.9,-0.25178,-0.10375,0.14803,0.085175,28.543,-779.585804,-779.577652,-779.576707,-779.62035,9
152493,O=CCOc1cccs1,-1.9291,84.09,-0.21396,-0.04087,0.17309,0.107509,30.863,-780.758855,-780.749991,-780.749047,-780.794684,9
152494,OC=C(O)c1cccs1,-1.1838,91.34,-0.19252,-0.0264,0.16612,0.109483,31.82,-780.77082,-780.762338,-780.761394,-780.80465,9
152495,O=CC(O)c1cccs1,-1.5472,83.16,-0.234,-0.04699,0.18701,0.108882,30.614,-780.77494,-780.766566,-780.765622,-780.809342,9
152496,O=C(CO)c1cccs1,-1.5062,85.33,-0.24703,-0.061,0.18603,0.108793,31.148,-780.780079,-780.771358,-780.770414,-780.814604,9
152497,OCC(O)c1cccs1,-0.0105,85.03,-0.22699,-0.0079,0.21909,0.132092,33.895,-781.957127,-781.947808,-781.946864,-781.992606,9
152498,OCCOc1cccs1,1.3394,86.68,-0.20143,0.00795,0.20938,0.1319,33.294,-781.948184,-781.938739,-781.937795,-781.98449,9
152499,O=CC(=O)c1ccsc1,4.2683,83.68,-0.25009,-0.09911,0.15098,0.085106,28.627,-779.583951,-779.575769,-779.574824,-779.619037,9
152500,O=CCOc1ccsc1,1.5458,83.6,-0.22001,-0.03865,0.18136,0.107741,30.677,-780.761381,-780.752641,-780.751697,-780.79689,9
152501,OC=C(O)c1ccsc1,-0.8772,88.92,-0.19342,-0.02111,0.17231,0.109453,31.861,-780.769422,-780.760941,-780.759997,-780.803267,9
152502,O=CC(O)c1ccsc1,0.9096,82.59,-0.23757,-0.04251,0.19506,0.108823,30.605,-780.776307,-780.768003,-780.767058,-780.81048,9
152503,O=C(CO)c1ccsc1,1.5242,84.38,-0.24838,-0.05106,0.19732,0.108765,31.227,-780.778605,-780.769913,-780.768969,-780.81314,9
152504,OCC(O)c1ccsc1,1.4864,85.02,-0.22781,-0.00506,0.22275,0.132751,33.389,-781.962964,-781.95399,-781.953046,-781.997581,9
152505,OCCOc1ccsc1,-1.6929,86.37,-0.20763,-0.00476,0.20287,0.132185,33.093,-781.950252,-781.94098,-781.940036,-781.985878,9
152506,O=CCS(=O)(=O)C1CC1,3.5275,77.55,-0.26808,-0.0468,0.22128,0.129167,34.103,-819.028153,-819.018489,-819.017545,-819.064104,9
152507,O=S(=O)(CCO)C1CC1,0.045,79.5,-0.27784,0.04739,0.32523,0.153274,36.576,-820.218704,-820.208406,-820.207462,-820.255219,9
152508,O=CCS(=O)(=O)C1CN1,-1.9204,74.02,-0.27478,-0.05401,0.22077,0.117871,33.142,-835.065803,-835.05626,-835.055315,-835.101856,9
152509,O=S(=O)(CCO)C1CN1,0.961,76.07,-0.27047,0.03857,0.30904,0.142031,35.598,-836.256863,-836.24671,-836.245766,-836.293266,9
152510,C#CCS(=O)(=O)CC=O,-2.9509,76.52,-0.27609,-0.05322,0.22287,0.103554,34.938,-817.802198,-817.792089,-817.791145,-817.838792,9
152511,C=CCS(=O)(=O)CCO,-0.1061,82.51,-0.2637,-0.0152,0.2485,0.151844,38.088,-820.225868,-820.214837,-820.213893,-820.26383,9
152512,C#CCS(=O)(=O)CCO,1.2593,78.22,-0.27372,0.00706,0.28078,0.127795,37.4,-818.993386,-818.982723,-818.981779,-819.030252,9
152513,O=CCS(=O)(=O)N1CC1,3.0014,73.57,-0.27005,-0.04551,0.22454,0.117604,33.085,-835.070566,-835.061094,-835.06015,-835.106377,9
152514,O=S(=O)(CCO)N1CC1,0.3468,75.75,-0.27242,0.05596,0.32838,0.141734,35.552,-836.261334,-836.251276,-836.250331,-836.297518,9
152515,C=CNS(=O)(=O)CCO,1.0865,79.3,-0.23551,0.01614,0.25165,0.140472,37.872,-836.283898,-836.272952,-836.272008,-836.322559,9
152516,N=CNS(=O)(=O)CCO,1.7008,74.62,-0.27222,0.00283,0.27505,0.129961,36.266,-852.348994,-852.338485,-852.33754,-852.386089,9
152517,C=NNS(=O)(=O)CCO,0.8913,76.63,-0.26377,-0.02303,0.24074,0.128192,36.795,-852.307343,-852.296671,-852.295727,-852.344502,9
152518,O=CN1C(=S)NC2CC21,-3.2333,85.9,-0.22338,-0.04432,0.17906,0.111969,28.924,-776.956646,-776.948921,-776.947977,-776.989593,9
152519,O=CN1CC2CN2C1=S,-1.403,86.07,-0.22945,-0.07086,0.15859,0.111618,28.22,-776.935965,-776.928264,-776.927319,-776.969054,9
152520,O=CN1Cc2cscc21,-2.5842,89.45,-0.22335,-0.02949,0.19386,0.099061,28.069,-759.670953,-759.663379,-759.662435,-759.704032,9
152521,O=CN1Cc2csnc21,-2.3538,84.99,-0.23961,-0.04807,0.19154,0.08753,26.88,-775.723711,-775.71632,-775.715376,-775.756682,9
152522,O=CN1Cc2nscc21,-1.251,85.32,-0.23652,-0.05024,0.18628,0.087185,27.083,-775.717598,-775.7101720000001,-775.709228,-775.75062,9
152523,O=CN1C=CCNC1=S,5.2557,89.73,-0.22282,-0.04587,0.17695,0.112517,29.166,-776.975379,-776.96734,-776.966396,-777.009091,9
152524,O=CN1CC=CNC1=S,-3.9918,89.62,-0.2243,-0.06013,0.16417,0.112247,27.369,-776.97643,-776.96919,-776.968246,-777.008848,9
152525,O=CN1CCCNC1=S,-5.9679,89.87,-0.21391,-0.03817,0.17574,0.136617,30.628,-778.180703,-778.172365,-778.171421,-778.21467,9
152526,O=CN1C=CCS1(=O)=O,2.0973,72.57,-0.25337,-0.0341,0.21927,0.096408,27.829,-833.923898,-833.916451,-833.915506,-833.956403,9
152527,O=CN1CC=CS1(=O)=O,1.3379,71.0,-0.27932,-0.04885,0.23047,0.096762,27.547,-833.919236,-833.911856,-833.910912,-833.951596,9
152528,O=CN1CCCS1(=O)=O,-1.9798,72.25,-0.27364,-0.00563,0.26801,0.121174,30.931,-835.131806,-835.12331,-835.122366,-835.165793,9
152529,O=CN1CCNS1(=O)=O,-1.9035,68.23,-0.27889,-0.00868,0.27021,0.110004,30.081,-851.172996,-851.164675,-851.16373,-851.20688,9
152530,O=CN1CCS(=O)(=O)C1,-1.0666,73.77,-0.26761,-0.00303,0.26458,0.120877,30.99,-835.125409,-835.116951,-835.116007,-835.159678,9
152531,O=CN1CCS(=O)(=O)N1,-0.3418,69.2,-0.27581,-0.00655,0.26926,0.109382,30.232,-851.149961,-851.141728,-851.140784,-851.183853,9
152532,O=CN1C=NCS1(=O)=O,1.1256,68.39,-0.28833,-0.05641,0.23192,0.084958,28.74,-849.978988,-849.970748,-849.969804,-850.01322,9
152533,O=CN1CS(=O)(=O)CN1,-0.309,70.82,-0.273,-0.00549,0.26751,0.108847,30.634,-851.133837,-851.125418,-851.124474,-851.168067,9
152534,O=CN1C=NS(=O)(=O)C1,3.2652,69.1,-0.29208,-0.07148,0.2206,0.085758,28.289,-849.985707,-849.977797,-849.976853,-850.019164,9
152535,O=CN1N=CCS1(=O)=O,3.7855,69.67,-0.27532,-0.0554,0.21992,0.083977,27.079,-849.947918,-849.940524,-849.93958,-849.98057,9
152536,O=CN1NCCS1(=O)=O,0.1432,69.28,-0.2574,-0.01754,0.23986,0.109371,30.282,-851.137823,-851.129595,-851.128651,-851.171308,9
152537,O=CNC1CCS1(=O)=O,-2.1532,76.18,-0.26626,-0.0007,0.26556,0.119793,32.29,-835.118369,-835.109372,-835.108428,-835.153153,9
152538,O=CNC1CNS1(=O)=O,-1.381,71.7,-0.2726,-0.00561,0.26699,0.108489,31.607,-851.162941,-851.153975,-851.15303,-851.19815,9
152539,O=CNC1CS(=O)(=O)C1,-0.9643,75.13,-0.27308,0.00656,0.27964,0.119442,32.404,-835.112301,-835.103287,-835.102343,-835.147665,9
152540,O=CNCc1cccs1,3.1769,87.89,-0.23624,-0.02077,0.21547,0.122078,31.002,-760.916968,-760.908301,-760.907357,-760.952474,9
152541,O=CNCc1ccns1,1.8568,83.46,-0.26023,-0.04128,0.21895,0.110443,29.788,-776.968143,-776.959676,-776.958732,-777.003348,9
152542,O=CNCc1ccsc1,2.9242,87.11,-0.24088,-0.0178,0.22308,0.122039,31.003,-760.917878,-760.909278,-760.908334,-760.953121,9
152543,O=CNCc1ccsn1,-4.9595,83.96,-0.24627,-0.04353,0.20274,0.109903,27.984,-776.97097,-776.963249,-776.962305,-777.004508,9
152544,O=CNCc1cncs1,2.1629,82.97,-0.25412,-0.04026,0.21386,0.110538,29.881,-776.970362,-776.961816,-776.960872,-777.006132,9
152545,O=CNCc1cnsc1,0.73,82.7,-0.25726,-0.04128,0.21598,0.110406,29.773,-776.967845,-776.9594,-776.958456,-777.003213,9
152546,O=CNCc1cscn1,-3.911,83.54,-0.24847,-0.03837,0.2101,0.110499,29.841,-776.974992,-776.966539,-776.965595,-777.010396,9
152547,O=CNCc1nccs1,-4.9616,83.91,-0.24862,-0.04126,0.20736,0.110043,28.061,-776.973905,-776.966096,-776.965152,-777.007599,9
152548,O=CNC(=S)N1CCC1,5.2582,92.5,-0.21527,-0.03843,0.17684,0.134149,31.951,-778.149058,-778.139782,-778.138838,-778.184698,9
152549,O=CNC(=S)NC1CC1,3.9934,90.76,-0.21807,-0.04241,0.17566,0.133117,33.673,-778.143994,-778.134422,-778.133478,-778.180003,9
152550,C#CCNC(=S)NC=O,4.2039,90.24,-0.22559,-0.04545,0.18014,0.108093,34.296,-776.921555,-776.911498,-776.910554,-776.958328,9
152551,C#CS(=O)(=O)CNC=O,0.601,73.2,-0.27633,-0.04098,0.23535,0.094029,33.625,-833.861326,-833.851579,-833.850635,-833.89725,9
152552,O=CNN1CCS1(=O)=O,-3.0892,72.03,-0.27148,0.00128,0.27276,0.107844,31.465,-851.136372,-851.127596,-851.126652,-851.170829,9
152553,O=CNN1CS(=O)(=O)C1,-0.7685,72.0,-0.26956,0.01194,0.2815,0.107201,31.721,-851.118246,-851.109458,-851.108514,-851.15287,9
152554,O=CNNc1cccs1,-2.7211,85.41,-0.21304,-0.01014,0.2029,0.110123,30.955,-776.9328,-776.9243,-776.923356,-776.967551,9
152555,O=CNNc1ccsc1,-2.6466,84.4,-0.21887,-0.01402,0.20485,0.1103,30.808,-776.936359,-776.927965,-776.92702,-776.970883,9
152556,C#CS(=O)(=O)NNC=O,0.5295,69.44,-0.27706,-0.0422,0.23486,0.082477,33.05,-849.884231,-849.874766,-849.873822,-849.919744,9
152557,O=CNS(=O)(=O)C1CC1,-3.2222,72.89,-0.28132,-0.01443,0.26689,0.118839,33.198,-835.101414,-835.092134,-835.091189,-835.136574,9
152558,O=CNS(=O)(=O)C1CN1,1.8193,69.75,-0.28543,-0.02398,0.26145,0.107456,32.265,-851.137099,-851.127952,-851.127008,-851.172252,9
152559,C#CCS(=O)(=O)NC=O,-2.7982,72.29,-0.2829,-0.01757,0.26533,0.093531,33.867,-833.879755,-833.870041,-833.869097,-833.915519,9
152560,O=CNS(=O)(=O)N1CC1,3.3154,70.21,-0.28123,-0.01304,0.26819,0.107336,32.11,-851.144851,-851.135747,-851.134803,-851.179963,9
152561,O=COCc1cccs1,-2.5597,83.75,-0.23781,-0.02278,0.21503,0.108883,26.063,-780.78668,-780.779699,-780.778755,-780.819124,9
152562,O=C(O)Cc1cccs1,0.5712,82.02,-0.22683,-0.00916,0.21767,0.109849,30.152,-780.813574,-780.80526,-780.804316,-780.848872,9
152563,O=COCc1ccsc1,2.0866,83.52,-0.24178,-0.01532,0.22646,0.108894,28.046,-780.788866,-780.781073,-780.780129,-780.822924,9
152564,O=C(O)Cc1ccsc1,-1.0292,81.75,-0.23218,-0.00729,0.22489,0.109896,30.179,-780.81449,-780.806186,-780.805242,-780.850106,9
152565,O=CS(=O)(=O)C1CCC1,1.7708,77.61,-0.26609,-0.07365,0.19244,0.129645,33.475,-819.024627,-819.015048,-819.014104,-819.060308,9
152566,O=S(=O)(CO)C1CCC1,2.8982,78.78,-0.2682,0.0494,0.3176,0.154323,35.249,-820.222912,-820.213305,-820.212361,-820.258063,9
152567,O=CS(=O)(=O)C1CCN1,-0.8823,74.83,-0.24281,-0.0771,0.16571,0.118172,32.891,-835.063141,-835.053615,-835.052671,-835.099521,9
152568,O=S(=O)(CO)C1CCN1,-0.915,76.13,-0.23589,0.03646,0.27235,0.141881,33.261,-836.25644,-836.247142,-836.246197,-836.291668,9
152569,O=CS(=O)(=O)C1CNC1,1.4655,73.63,-0.24056,-0.07604,0.16452,0.118334,32.621,-835.057429,-835.047931,-835.046987,-835.093258,9
152570,O=S(=O)(CO)C1CNC1,-5.2282,75.33,-0.25521,0.03634,0.29155,0.143038,34.371,-836.256085,-836.24658,-836.245636,-836.291387,9
152571,O=CS(=O)(=O)CC1CC1,-1.1409,78.45,-0.26549,-0.07447,0.19102,0.128702,34.512,-819.020493,-819.01057,-819.009626,-819.056921,9
152572,O=S(=O)(CO)CC1CC1,-0.6378,79.95,-0.26567,0.0531,0.31877,0.153445,36.255,-820.221146,-820.211133,-820.210189,-820.257213,9
152573,O=CS(=O)(=O)CC1CN1,0.4618,74.98,-0.2596,-0.0809,0.1787,0.117462,33.544,-835.058048,-835.04826,-835.047316,-835.094547,9
152574,O=S(=O)(CO)CC1CN1,0.2178,76.04,-0.25691,0.04768,0.30459,0.142004,35.402,-836.258906,-836.248981,-836.248037,-836.295285,9
152576,C#CC#CS(=O)(=O)C=O,-4.6928,87.14,-0.28403,-0.10761,0.17642,0.05739,31.907,-815.350622,-815.341108,-815.340164,-815.386624,9
152577,C#CCCS(=O)(=O)C=O,-0.7687,77.53,-0.27239,-0.08142,0.19097,0.103613,35.12,-817.798368,-817.787969,-817.787025,-817.83573,9
152578,C=CC=CS(=O)(=O)CO,2.3481,90.11,-0.262,-0.06633,0.19567,0.129088,35.859,-819.02743,-819.017316,-819.016371,-819.063541,9
152579,C#CC=CS(=O)(=O)CO,1.7169,85.01,-0.27239,-0.07194,0.20045,0.104845,35.244,-817.791653,-817.781706,-817.780762,-817.827369,9
152580,C=CC(=C)S(=O)(=O)CO,-2.1701,81.89,-0.26466,-0.0566,0.20806,0.128716,36.261,-819.021713,-819.011584,-819.01064,-819.057598,9
152581,C#CC(=C)S(=O)(=O)CO,-4.1103,79.53,-0.27094,-0.06567,0.20527,0.104649,35.712,-817.78532,-817.775311,-817.774367,-817.821023,9
152582,C=CC#CS(=O)(=O)CO,2.6986,87.22,-0.27035,-0.06704,0.20331,0.105592,34.746,-817.785214,-817.775,-817.774056,-817.822775,9
152583,C#CC#CS(=O)(=O)CO,3.8665,86.31,-0.28205,-0.07462,0.20743,0.081952,33.916,-816.551788,-816.542053,-816.541109,-816.587491,9
152584,C=CCCS(=O)(=O)CO,1.618,82.84,-0.26648,0.00308,0.26956,0.152283,37.592,-820.230757,-820.220112,-820.219167,-820.267875,9
152585,C#CCCS(=O)(=O)CO,1.2472,78.73,-0.27231,0.03099,0.3033,0.128281,36.942,-818.99951,-818.989078,-818.988134,-819.036143,9
152586,O=CS(=O)(=O)CN1CC1,-1.2645,75.57,-0.25785,-0.07701,0.18084,0.116659,33.56,-835.047399,-835.037578,-835.036634,-835.08385,9
152587,O=S(=O)(CO)CN1CC1,-4.6503,76.53,-0.25978,0.03757,0.29735,0.142261,34.78,-836.251196,-836.241619,-836.240675,-836.286257,9
152588,C=NN=CS(=O)(=O)CO,2.6731,78.71,-0.27431,-0.06066,0.21365,0.104381,34.511,-851.098541,-851.088439,-851.087494,-851.135067,9
152589,C=NNCS(=O)(=O)CO,-0.1936,79.22,-0.23367,-0.00544,0.22823,0.128794,36.181,-852.304906,-852.294555,-852.293611,-852.341886,9
152590,O=CS(=O)(=O)N1CCC1,-2.5674,73.98,-0.26528,-0.06391,0.20137,0.118453,32.379,-835.069857,-835.060298,-835.059354,-835.106148,9
152591,O=S(=O)(CO)N1CCC1,-1.929,75.49,-0.25859,0.05528,0.31387,0.143085,34.224,-836.270517,-836.260903,-836.259959,-836.306265,9
152592,O=CS(=O)(=O)NC1CC1,-1.7663,73.47,-0.2678,-0.07252,0.19528,0.117827,33.755,-835.071834,-835.062264,-835.06132,-835.107367,9
152593,O=S(=O)(CO)NC1CC1,1.3163,75.39,-0.26884,0.05562,0.32446,0.14235,35.591,-836.271266,-836.261511,-836.260567,-836.306967,9
152594,C#CCNS(=O)(=O)C=O,-4.5528,71.62,-0.27126,-0.07861,0.19265,0.092706,34.334,-833.844385,-833.834359,-833.833414,-833.88127,9
152595,C=CCNS(=O)(=O)CO,1.3845,78.6,-0.27324,-0.00248,0.27076,0.141221,36.931,-836.277632,-836.267109,-836.266164,-836.314998,9
152596,C#CCNS(=O)(=O)CO,1.1423,74.83,-0.27592,0.0175,0.29342,0.117218,36.244,-835.045101,-835.03484,-835.033895,-835.081622,9
152597,O=CS(=O)(=O)NN1CC1,3.7563,71.7,-0.25132,-0.07594,0.17538,0.105278,32.984,-851.074289,-851.06473,-851.063786,-851.11037,9
152598,O=S(=O)(CO)NN1CC1,3.9804,73.17,-0.25351,0.04131,0.29482,0.130822,34.2,-852.277998,-852.268661,-852.267717,-852.312711,9
152599,ON1C(=S)NCC2CC21,-5.3301,88.28,-0.21029,-0.00346,0.20683,0.135155,31.396,-778.083193,-778.075049,-778.074104,-778.116304,9
152600,O=S1(=O)CC2CC2N1O,4.4073,71.92,-0.25011,0.03073,0.28084,0.119652,32.005,-835.026188,-835.017913,-835.016969,-835.059102,9
152601,O=S1(=O)NC2CC2N1O,-4.6064,66.63,-0.26619,0.0373,0.30349,0.108834,30.651,-851.070842,-851.063106,-851.062162,-851.102999,9
152602,ON1C(=S)NC2CC1C2,-5.4466,87.1,-0.20973,-0.00533,0.2044,0.135242,30.864,-778.077718,-778.069851,-778.068907,-778.110441,9
152603,ON1C(=S)NC2CCC21,-4.9746,88.19,-0.2152,-0.00498,0.21022,0.134746,31.219,-778.086657,-778.078451,-778.077506,-778.119958,9
152604,O=S1(=O)C2CC(C2)N1O,-4.262,71.73,-0.25449,0.03898,0.29347,0.120711,30.818,-835.020097,-835.012402,-835.011458,-835.052056,9
152605,ON1CC2(CC2)NC1=S,5.1986,90.18,-0.21877,-0.00995,0.20882,0.133754,32.516,-778.080008,-778.07149,-778.070546,-778.113412,9
152606,ON1CC2CC2NC1=S,-5.4682,88.23,-0.21294,-0.00182,0.21112,0.135208,31.355,-778.084726,-778.076588,-778.075644,-778.117869,9
152607,O=S1(=O)C2CC2CN1O,4.1774,71.6,-0.25625,0.0306,0.28685,0.120413,31.548,-835.028031,-835.0199,-835.018956,-835.060649,9
152608,ON1CC2CCN2C1=S,-4.7723,88.01,-0.21785,-0.01372,0.20413,0.135005,30.172,-778.074025,-778.065804,-778.064859,-778.108247,9
152609,On1cc2ccsc2c1,-1.8214,87.43,-0.18872,-0.00016,0.18856,0.099413,28.987,-759.649569,-759.642228,-759.641283,-759.681408,9
152610,On1cc2ccsc2n1,0.6137,83.08,-0.2148,-0.00951,0.20529,0.087817,27.661,-775.69509,-775.68775,-775.686806,-775.727438,9
152611,O=S1(=O)N(O)CC2CN21,3.3292,68.01,-0.26476,0.03233,0.29709,0.108838,30.527,-851.069796,-851.061879,-851.060935,-851.1022,9
152612,O=S1(=O)C2NC2CN1O,4.5936,68.56,-0.25016,0.02366,0.27382,0.10862,30.878,-851.062316,-851.054258,-851.053314,-851.094971,9
152613,On1cc2ncsc2c1,-2.0131,83.53,-0.20636,-0.01703,0.18933,0.087915,27.8,-775.705155,-775.698015,-775.697071,-775.736876,9
152614,On1cc2sccc2n1,0.5297,83.23,-0.21587,-0.01408,0.20179,0.087972,27.601,-775.695991,-775.688732,-775.687788,-775.728055,9
152615,On1ccc2ccsc21,0.9061,85.32,-0.20411,0.01037,0.21448,0.09941,28.818,-759.648584,-759.641153,-759.640208,-759.680682,9
152616,ON1C=CC2CN2C1=S,4.2762,90.13,-0.21491,-0.05661,0.1583,0.110542,29.352,-776.861545,-776.853929,-776.852984,-776.894194,9
152617,C=C1C2CN2C(=S)N1O,-3.8676,93.99,-0.22254,-0.05309,0.16945,0.110128,29.98,-776.864885,-776.857095,-776.856151,-776.89747,9
152618,ON1CCC2CN2C1=S,5.3999,88.82,-0.21339,-0.01534,0.19805,0.134941,30.597,-778.068705,-778.060758,-778.059814,-778.101572,9
152619,On1ccc2cnsc21,-3.3581,80.9,-0.21924,-0.01091,0.20833,0.088029,27.454,-775.699315,-775.692149,-775.691204,-775.731192,9
152620,On1ccc2cscc21,-1.6884,87.65,-0.19044,-0.01938,0.17106,0.099216,28.835,-759.645481,-759.638161,-759.637217,-759.677475,9
152621,On1ccc2ncsc21,-1.7046,81.72,-0.21281,-0.01125,0.20156,0.087837,27.694,-775.702559,-775.695319,-775.694375,-775.734535,9
152622,On1ccc2nscc21,3.1234,83.3,-0.21383,-0.03849,0.17534,0.087716,27.506,-775.697026,-775.689937,-775.688993,-775.728895,9
152623,On1ccc2sccc21,1.6725,86.42,-0.19897,-0.00354,0.19543,0.099563,28.733,-759.653027,-759.645668,-759.644724,-759.685014,9
152624,On1ccc2scnc21,-0.1137,82.62,-0.21297,-0.02452,0.18845,0.087583,25.934,-775.707601,-775.700856,-775.699912,-775.739133,9
152625,On1ccc2sncc21,-3.7783,81.85,-0.22093,-0.02538,0.19555,0.088164,27.357,-775.701829,-775.694708,-775.693764,-775.733674,9
152626,[NH]C1=C(Cl)CC=CN1O,0.4938,83.75,-0.2043,-0.04545,0.15885,0.099535,28.906,-838.324484,-838.317034,-838.31609,-838.356775,9
152627,C=Cc1c(Cl)ccn1O,-2.7358,88.26,-0.20366,-0.02203,0.18163,0.109665,31.702,-822.24305,-822.234433,-822.233489,-822.276814,9
152628,C#Cc1c(Cl)ccn1O,2.4646,84.82,-0.21412,-0.01697,0.19715,0.085272,31.249,-821.011743,-821.00315,-821.002206,-821.045409,9
152629,[NH]C1=CC(Cl)C=CN1O,-0.5713,85.03,-0.20743,-0.04563,0.1618,0.099351,29.03,-838.325821,-838.318346,-838.317402,-838.358165,9
152630,ON1C=CC=CNC1=S,-3.3477,93.12,-0.20699,-0.06345,0.14354,0.111128,30.546,-776.893733,-776.885692,-776.884747,-776.926871,9
152631,[CH2]C1=C[CH]N(O)C(=S)N1,-2.9102,97.4,-0.20368,-0.04676,0.15692,0.110601,31.208,-776.913744,-776.905617,-776.904673,-776.946754,9
152632,ON1C=CCCNC1=S,4.6559,94.46,-0.21016,-0.03185,0.17831,0.135245,31.872,-778.097674,-778.089342,-778.088397,-778.131079,9
152633,C=C1C=CNC(=S)N1O,-2.4788,95.21,-0.20669,-0.03685,0.16984,0.111024,31.014,-776.914792,-776.906809,-776.905865,-776.94754,9
152634,C=C1CCNC(=S)N1O,3.8341,96.13,-0.21131,-0.02782,0.18349,0.134607,32.537,-778.106872,-778.098408,-778.097464,-778.140258,9
152635,ON1CC=CCNC1=S,-5.5113,89.18,-0.20991,-0.0207,0.18921,0.134299,32.511,-778.081298,-778.072492,-778.071548,-778.115754,9
152636,C=C1CNC(=S)N(O)C1,5.3542,91.93,-0.21116,-0.01486,0.1963,0.134036,32.748,-778.094783,-778.085936,-778.084992,-778.129134,9
152637,ON1CCC=CNC1=S,4.4989,93.17,-0.21517,-0.02573,0.18944,0.135372,31.879,-778.09924,-778.090828,-778.089884,-778.132858,9
152638,C=C1CCN(O)C(=S)N1,-4.347,95.92,-0.21819,-0.02452,0.19367,0.134374,32.738,-778.108498,-778.09986,-778.098915,-778.142235,9
152639,ON1CCCCNC1=S,-5.0967,92.31,-0.21546,-0.01382,0.20164,0.158996,33.338,-779.301329,-779.292623,-779.291678,-779.335143,9
152640,[CH2]C1=C[CH]N(O)S1(=O)=O,0.1663,78.14,-0.2321,-0.05647,0.17563,0.095313,31.719,-833.837093,-833.82867,-833.827726,-833.870373,9
152641,O=S1(=O)CCC=CN1O,3.9129,74.16,-0.23018,-0.00498,0.2252,0.119496,32.725,-835.042913,-835.034254,-835.03331,-835.076885,9
152642,[CH2]C1=C[CH]S(=O)(=O)N1O,-3.5296,76.65,-0.24803,-0.07207,0.17596,0.095531,31.289,-833.840958,-833.832778,-833.831834,-833.873734,9
152643,C=C1CCS(=O)(=O)N1O,-2.4688,75.39,-0.22842,0.007,0.23542,0.119111,33.193,-835.04746,-835.038635,-835.037691,-835.081242,9
152644,O=S1(=O)CC=CCN1O,4.5159,73.25,-0.2667,-0.01106,0.25564,0.119739,32.058,-835.042127,-835.033759,-835.032815,-835.075118,9
152645,C=C1CN(O)S(=O)(=O)C1,3.7886,74.96,-0.25888,-0.01905,0.23983,0.118802,33.147,-835.039764,-835.030925,-835.029981,-835.073965,9
152646,C=CC1CN(O)S1(=O)=O,-1.4377,77.88,-0.26112,-0.02059,0.24053,0.118403,33.642,-835.025721,-835.016512,-835.015568,-835.06018,9
152647,C#CC1CN(O)S1(=O)=O,0.8056,73.95,-0.26451,-0.00931,0.2552,0.094322,32.939,-833.79002,-833.781034,-833.78009,-833.824014,9
152648,O=S1(=O)C=CCCN1O,4.7298,74.46,-0.25814,-0.03082,0.22732,0.119911,32.41,-835.041084,-835.032595,-835.03165,-835.074128,9
152649,C=C1CCN(O)S1(=O)=O,-1.2923,75.52,-0.25992,-0.03702,0.2229,0.119288,33.048,-835.037365,-835.028513,-835.027568,-835.071276,9
152650,O=S1(=O)CCCCN1O,3.9998,74.99,-0.24804,0.03444,0.28248,0.143956,33.975,-836.25098,-836.242029,-836.241085,-836.284524,9
152651,C=CC1=CN(O)C([NH])=[SH]1,1.034,97.1,-0.19156,-0.03334,0.15822,0.108319,32.855,-776.888126,-776.879268,-776.878324,-776.921948,9
152652,C=CC1=C[SH]=C([NH])N1O,1.2378,91.94,-0.19137,-0.04017,0.1512,0.108021,33.014,-776.884497,-776.875524,-776.87458,-776.918737,9
152653,C#Cc1cn(O)cc1Cl,3.0638,83.42,-0.22095,-2e-05,0.22093,0.085348,31.305,-821.009911,-821.001428,-821.000484,-821.043418,9
152654,C=Cc1cc(Cl)cn1O,-2.1608,90.51,-0.20539,-0.0254,0.17999,0.109409,31.86,-822.243689,-822.234994,-822.234049,-822.277712,9
152655,C#Cc1cc(Cl)cn1O,-2.2616,86.51,-0.21562,-0.01805,0.19757,0.085274,31.286,-821.011766,-821.003189,-821.002244,-821.045418,9
152656,[NH]C1=CCC(Cl)=CN1O,0.1829,85.2,-0.20211,-0.04779,0.15432,0.099378,28.986,-838.321279,-838.313779,-838.312835,-838.353659,9
152657,C=Cc1cn(O)cc1Cl,-2.7133,87.27,-0.21082,-0.01186,0.19896,0.109207,32.048,-822.240439,-822.231609,-822.230665,-822.274938,9
152658,C=Cc1nn(O)cc1Cl,-1.588,84.05,-0.21996,-0.02499,0.19497,0.097864,30.681,-838.287667,-838.279029,-838.278085,-838.321811,9
152659,C#Cc1nn(O)cc1Cl,-1.6712,80.09,-0.22981,-0.01823,0.21158,0.073857,29.906,-837.053096,-837.044751,-837.043807,-837.086677,9
152660,O=S1(=O)NCC=CN1O,-3.2984,70.08,-0.23168,-0.0028,0.22888,0.108437,31.952,-851.090525,-851.082203,-851.081259,-851.123264,9
152661,[CH2]C1=C[N]S(=O)(=O)N1O,5.0971,72.68,-0.25536,-0.09038,0.16498,0.084213,30.285,-849.897699,-849.889593,-849.888648,-849.930607,9
152662,C=C1CNS(=O)(=O)N1O,-3.2358,70.57,-0.24844,-0.00798,0.24046,0.108115,32.022,-851.093669,-851.085197,-851.084253,-851.127121,9
152663,O=S1(=O)NC=CCN1O,3.3536,69.38,-0.24865,-0.00085,0.2478,0.108596,31.828,-851.095586,-851.087334,-851.08639,-851.128199,9
152664,C=C1CN(O)S(=O)(=O)N1,3.1792,72.06,-0.24332,0.00225,0.24557,0.107565,32.757,-851.092728,-851.084098,-851.083154,-851.126121,9
152665,O=S1(=O)NCCCN1O,4.6805,71.07,-0.26583,0.03341,0.29924,0.132624,32.906,-852.291815,-852.283204,-852.28226,-852.325318,9
152666,C=CC1CNC(=S)N1O,4.2142,89.68,-0.22037,-0.00969,0.21068,0.133611,33.017,-778.087268,-778.078307,-778.077363,-778.121888,9
152667,C#CC1CNC(=S)N1O,3.6433,86.5,-0.22521,-0.0174,0.20781,0.109572,32.376,-776.854127,-776.845355,-776.844411,-776.887998,9
152668,C=CC1CN(O)C(=S)N1,4.7384,89.39,-0.21959,-0.0103,0.20929,0.133724,32.954,-778.089348,-778.08043,-778.079485,-778.123574,9
152669,C#CC1CN(O)C(=S)N1,-4.427,87.64,-0.22341,-0.01753,0.20588,0.109772,32.141,-776.855505,-776.846814,-776.84587,-776.88939,9
152670,C=CN1CCN(O)C1=S,2.2755,95.98,-0.22253,-0.03004,0.19249,0.133725,32.66,-778.095748,-778.086862,-778.085918,-778.129693,9
152671,O=S1(=O)CNCCN1O,4.4715,72.43,-0.24838,0.02841,0.27679,0.132303,33.38,-852.289559,-852.280881,-852.279936,-852.322622,9
152672,C=CC1CS(=O)(=O)N1O,-4.4196,77.06,-0.26334,-0.01458,0.24876,0.118161,33.713,-835.025944,-835.016801,-835.015857,-835.060319,9
152673,C#CC1CS(=O)(=O)N1O,-4.0611,72.91,-0.27048,0.00147,0.27195,0.094206,32.92,-833.789958,-833.781059,-833.780115,-833.82388,9
152674,C#CC1=C[SH]=C([NH])N1O,-0.597,89.38,-0.1977,-0.03511,0.16259,0.083989,32.351,-775.650126,-775.641388,-775.640444,-775.683765,9
152675,C#CC1=CN(O)C([NH])=[SH]1,0.7803,93.12,-0.19812,-0.0317,0.16642,0.084321,32.194,-775.654624,-775.645977,-775.645033,-775.688074,9
152676,[NH][C]1N(O)C=CS1(=O)=O,-2.6745,71.67,-0.23466,-0.06759,0.16707,0.083494,29.329,-849.893498,-849.88558,-849.884636,-849.926218,9
152677,[NH][C]1N(O)CCS1(=O)=O,1.4167,72.22,-0.24304,-0.02552,0.21752,0.108256,31.995,-851.105358,-851.096717,-851.095773,-851.138926,9
152678,O=S1(=O)CCN(O)C=N1,-6.5268,70.57,-0.25677,-0.02114,0.23563,0.109112,30.987,-851.112993,-851.104684,-851.10374,-851.146294,9
152679,On1cnc2ccsc21,0.6566,80.83,-0.21594,-4e-05,0.2159,0.088181,27.402,-775.704794,-775.697637,-775.696693,-775.736658,9
152680,On1cnc2cscc21,1.5877,82.81,-0.20883,-0.02921,0.17962,0.087939,27.486,-775.703096,-775.695972,-775.695028,-775.735019,9
152681,On1cnc2sccc21,1.8738,81.6,-0.21569,-0.01407,0.20162,0.088297,27.314,-775.708321,-775.701238,-775.700294,-775.740067,9
152682,O=S1(=O)CCN=CN1O,-1.0622,70.38,-0.26247,-0.0174,0.24507,0.108407,31.319,-851.101923,-851.093593,-851.092649,-851.135326,9
152683,[NH][C]1C=CS(=O)(=O)N1O,-2.8727,70.68,-0.26111,-0.08788,0.17323,0.084253,30.423,-849.897321,-849.889098,-849.888153,-849.930311,9
152684,[NH][C]1CCS(=O)(=O)N1O,2.7937,70.69,-0.25251,-0.01744,0.23507,0.108218,31.711,-851.113891,-851.105405,-851.104461,-851.147246,9
152685,C=C1N(O)C=NS1(=O)=O,-6.3234,71.46,-0.25433,-0.05967,0.19466,0.08418,30.433,-849.899015,-849.890722,-849.889778,-849.932306,9
152686,ON1C(=S)NCC12CC2,4.1586,89.46,-0.21464,-0.00886,0.20578,0.134017,32.34,-778.080874,-778.072442,-778.071497,-778.114113,9
152687,[CH2]c1[nH]c(=S)n(O)c1[CH2],3.1883,100.68,-0.21333,-0.06204,0.15129,0.109031,32.788,-776.907398,-776.898618,-776.897674,-776.941162,9
152688,[NH][C]1CS(=O)(=O)CN1O,-1.5798,72.25,-0.22971,0.00526,0.23497,0.10744,28.125,-851.106662,-851.099508,-851.098563,-851.138496,9
152689,O=S1(=O)CN=CN(O)C1,-3.4626,71.44,-0.25663,-0.01098,0.24565,0.108026,31.55,-851.097108,-851.088615,-851.087671,-851.130553,9
152690,On1ncc2ccsc21,0.4644,81.75,-0.21239,-0.00506,0.20733,0.087656,25.699,-775.691025,-775.684331,-775.683387,-775.722522,9
152691,On1ncc2cscc21,-0.7056,83.37,-0.20509,-0.04358,0.16151,0.087562,27.622,-775.682817,-775.675652,-775.674708,-775.714757,9
152692,On1ncc2sccc21,-0.353,81.97,-0.22128,-0.02259,0.19869,0.088175,27.388,-775.69478,-775.68756,-775.686616,-775.726748,9
152693,C=Cc1c(Cl)cnn1O,-1.3426,83.0,-0.23055,-0.03418,0.19637,0.097911,30.596,-838.287591,-838.278765,-838.277821,-838.322905,9
152694,C#Cc1c(Cl)cnn1O,1.4765,80.04,-0.23915,-0.03054,0.20861,0.07394,29.813,-837.053208,-837.044782,-837.043838,-837.086989,9
152695,ON1SC=C2CCN=C21,1.3724,87.13,-0.20298,-0.03497,0.16801,0.110151,29.849,-776.86585,-776.857893,-776.856949,-776.898702,9
152696,C#CC1=C[C]([NH])N(O)S1,-3.1601,92.01,-0.21329,-0.06999,0.1433,0.083965,31.732,-775.630867,-775.622399,-775.621455,-775.66414,9
152697,C=CC1=CSN(O)[C]1[NH],-3.1159,92.83,-0.2078,-0.05877,0.14903,0.107946,32.412,-776.862578,-776.853848,-776.852903,-776.89651,9
152698,C#CC1=C([NH])N(O)[SH]=C1,1.7446,89.16,-0.19876,-0.05365,0.14511,0.083612,30.102,-775.629606,-775.621601,-775.620657,-775.662492,9
152699,C=CC1=C[C]([NH])N(O)S1,-3.8728,94.13,-0.20775,-0.06807,0.13968,0.107876,32.493,-776.862764,-776.853951,-776.853006,-776.897108,9
152700,O[N]C1=[SH]N2CCC2=C1,3.8429,90.77,-0.16954,-0.01286,0.15668,0.109226,28.899,-776.841214,-776.833533,-776.832589,-776.873848,9
152701,ONc1ccccc1Cl,-0.3506,85.38,-0.21555,-0.0082,0.20735,0.111931,30.139,-822.279303,-822.271367,-822.270423,-822.312298,9
152702,ONc1cccc(Cl)c1,-2.3969,86.25,-0.21842,-0.00999,0.20843,0.111795,30.231,-822.279617,-822.271617,-822.270673,-822.312833,9
152703,ONc1ccc(Cl)cc1,2.9344,86.79,-0.21208,-0.01109,0.20099,0.111804,30.206,-822.279171,-822.271155,-822.27021,-822.312421,9
152704,ONc1ccc(Cl)cn1,0.2825,84.17,-0.21264,-0.04084,0.1718,0.099932,29.115,-838.332135,-838.324353,-838.323408,-838.365027,9
152705,C=CC1=CC([N]O)=[SH]N1,2.1391,98.88,-0.19299,-0.05233,0.14066,0.108697,32.686,-776.880377,-776.871551,-776.870607,-776.914173,9
152706,C=Cc1cc(NO)ns1,-2.7468,91.95,-0.21476,-0.05955,0.15521,0.10889,32.062,-776.888995,-776.880178,-776.879233,-776.923234,9
152707,O=S1(=O)CC=CC1=NO,1.5418,77.33,-0.25913,-0.07025,0.18888,0.096254,30.74,-833.85699,-833.848654,-833.84771,-833.89075,9
152708,O=S1(=O)C=CCC1=NO,-2.6217,74.61,-0.2748,-0.04836,0.22644,0.096144,30.762,-833.850688,-833.842378,-833.841434,-833.884179,9
152709,O=S1(=O)CCCC1=NO,-1.8683,76.12,-0.27238,-0.03774,0.23464,0.120022,32.335,-835.06249,-835.05382,-835.052876,-835.096343,9
152710,C=CN1C=CC([N]O)=[SH]1,1.5567,99.38,-0.18267,-0.03519,0.14748,0.107781,30.916,-776.863677,-776.855364,-776.85442,-776.897012,9
152711,ON=c1cc[nH]cc1Cl,3.168,84.66,-0.18146,-0.01119,0.17027,0.099971,30.262,-838.316387,-838.308337,-838.307393,-838.349375,9
152712,C#CC1=CC([N]O)=[SH]N1,1.9252,94.53,-0.19604,-0.04975,0.14629,0.084464,32.107,-775.644836,-775.636156,-775.635212,-775.678395,9
152713,O=S1(=O)NC=CC1=NO,1.1623,73.91,-0.23628,-0.06467,0.17161,0.084854,30.421,-849.909062,-849.900863,-849.899919,-849.942226,9
152714,O=S1(=O)NCCC1=NO,1.9853,72.1,-0.26963,-0.03747,0.23216,0.108892,31.553,-851.107433,-851.098927,-851.097983,-851.141089,9
152715,C=Cc1sccc1NO,1.3944,96.06,-0.19557,-0.0341,0.16147,0.120759,33.15,-760.831528,-760.822493,-760.821549,-760.866264,9
152716,C=CN1[SH]=CC=C1[N]O,0.0235,93.19,-0.18271,-0.03909,0.14362,0.107997,32.687,-776.86694,-776.857915,-776.856971,-776.901352,9
152717,C#Cc1cc(NO)ns1,2.3901,89.38,-0.2204,-0.05951,0.16089,0.084973,31.303,-775.656632,-775.64812,-775.647176,-775.690155,9
152718,O=S1(=O)CCC(=NO)C1,3.6992,75.01,-0.26476,-0.02116,0.2436,0.119592,32.492,-835.070983,-835.062344,-835.0614,-835.10486,9
152719,O=S1(=O)CC[C]([N]O)N1,-2.9711,71.47,-0.23475,0.00412,0.23887,0.108407,32.155,-851.127137,-851.118532,-851.117588,-851.160815,9
152720,O=S1(=O)CNCC1=NO,-2.1532,72.95,-0.24915,-0.04181,0.20734,0.108812,31.705,-851.097252,-851.088656,-851.087712,-851.131035,9
152721,O=S1(=O)CC(=NO)CN1,3.898,71.0,-0.26538,-0.0244,0.24098,0.108462,31.74,-851.115834,-851.107392,-851.106447,-851.149324,9
152722,O=S1(=O)C=CC(=NO)C1,-4.4057,77.33,-0.26162,-0.07627,0.18535,0.096317,30.746,-833.86245,-833.85421,-833.853266,-833.896224,9
152723,O=S1(=O)CN[C]([N]O)C1,-2.7434,72.37,-0.22862,0.00566,0.23428,0.10828,32.329,-851.120003,-851.111323,-851.110379,-851.153667,9
152724,ONc1ncccc1Cl,-0.993,82.69,-0.21258,-0.03787,0.17471,0.10008,29.03,-838.333089,-838.32538,-838.324436,-838.365806,9
152725,O=S1(=O)C=CN[C]1[N]O,3.1141,72.47,-0.23667,-0.05288,0.18379,0.084429,31.168,-849.905632,-849.897047,-849.896103,-849.939286,9
152726,O=S1(=O)CCN[C]1[N]O,1.3091,72.92,-0.23312,-0.00777,0.22535,0.108721,32.15,-851.111584,-851.102884,-851.10194,-851.145221,9
152727,C=CC1=CNC([N]O)=[SH]1,-0.8172,94.73,-0.18091,-0.02951,0.1514,0.10836,33.359,-776.88891,-776.879676,-776.878732,-776.923396,9
152728,C=CC1=C[SH]=C([N]O)N1,2.4056,93.29,-0.17882,-0.03507,0.14375,0.108049,33.605,-776.890255,-776.880937,-776.879993,-776.924864,9
152729,C#CC1=C[SH]=C([N]O)N1,2.0649,90.66,-0.18528,-0.0291,0.15618,0.084071,32.936,-775.659131,-775.650034,-775.64909,-775.693269,9
152730,C#CC1=CNC([N]O)=[SH]1,0.0298,92.23,-0.18772,-0.02561,0.16211,0.084489,32.648,-775.659709,-775.650768,-775.649824,-775.693568,9
152731,C=Cc1csnc1NO,-2.9341,89.84,-0.21584,-0.04729,0.16855,0.109091,31.852,-776.886978,-776.878308,-776.877364,-776.920924,9
152732,C#Cc1csnc1NO,1.5815,87.1,-0.21646,-0.04718,0.16928,0.084891,31.415,-775.657895,-775.649347,-775.648403,-775.691482,9
152733,O=S1(=O)C=CC(=NO)N1,3.7233,73.9,-0.23877,-0.07663,0.16214,0.084069,29.142,-849.914205,-849.90641,-849.905466,-849.946809,9
152734,O[N]C1=[SH]CC2CCN12,-3.2811,87.12,-0.1767,0.01355,0.19025,0.10975,30.817,-776.862121,-776.853737,-776.852793,-776.895668,9
152735,C=CN1[CH]C=[SH]C1=NO,-1.4392,91.06,-0.19089,-0.0161,0.17479,0.107374,31.06,-776.874928,-776.866394,-776.86545,-776.909109,9
152736,C=CC1=CN[SH]=C1[N]O,-0.8541,92.81,-0.18905,-0.03098,0.15807,0.108504,32.892,-776.875657,-776.866674,-776.86573,-776.909781,9
152737,C#CC1=CN[SH]=C1[N]O,-0.0588,89.48,-0.19349,-0.02989,0.1636,0.084415,32.355,-775.643935,-775.635179,-775.634235,-775.677545,9
152738,O=S1(=O)CCC1C=NO,1.7992,77.51,-0.25881,-0.02651,0.2323,0.118939,32.984,-835.048026,-835.038878,-835.037934,-835.083061,9
152739,O=S1(=O)NCC1C=NO,1.5509,74.16,-0.26493,-0.0308,0.23413,0.107768,32.248,-851.094633,-851.085686,-851.084742,-851.129313,9
152740,O=S1(=O)CC(C=NO)C1,-4.3433,76.19,-0.27128,-0.01938,0.2519,0.118767,32.971,-835.045999,-835.036985,-835.036041,-835.080834,9
152741,O=S1(=O)CC(C=NO)N1,-3.9868,71.17,-0.26948,-0.024,0.24548,0.107737,31.99,-851.094986,-851.086252,-851.085308,-851.129306,9
152742,O=S1(=O)CNC1C=NO,1.0176,75.53,-0.26333,-0.03305,0.23028,0.107267,32.66,-851.081452,-851.072322,-851.071378,-851.11633,9
152743,ON=CCc1cccs1,0.0487,90.41,-0.22772,-0.01334,0.21438,0.1208,31.947,-760.849767,-760.840995,-760.84005,-760.885189,9
152744,ONC=Cc1cccs1,-0.8648,102.64,-0.18889,-0.0291,0.15979,0.121137,32.495,-760.836555,-760.827704,-760.826759,-760.87132,9
152745,ON=CCc1ccns1,-2.3915,85.49,-0.25723,-0.03357,0.22366,0.109296,30.669,-776.901428,-776.892853,-776.891909,-776.936734,9
152746,ON=CCc1ccsc1,0.0142,89.7,-0.23196,-0.0105,0.22146,0.120714,31.969,-760.850087,-760.84135,-760.840406,-760.885359,9
152747,ONC=Cc1ccsc1,-1.5454,100.99,-0.19235,-0.01523,0.17712,0.121254,32.461,-760.835294,-760.826475,-760.825531,-760.870019,9
152748,ON=CCc1ccsn1,-0.3168,85.87,-0.2528,-0.03277,0.22003,0.108956,30.846,-776.902693,-776.894123,-776.893179,-776.938035,9
152749,ON=CCc1cncs1,0.8784,85.74,-0.24641,-0.03076,0.21565,0.109313,30.797,-776.904056,-776.895448,-776.894504,-776.93937,9
152750,ON=CCc1cnsc1,-2.1779,85.16,-0.25235,-0.03346,0.21889,0.109178,30.684,-776.901057,-776.892514,-776.89157,-776.936277,9
152751,ONC=Cc1cnsc1,-2.9992,96.16,-0.20294,-0.02997,0.17297,0.10964,31.233,-776.886131,-776.877474,-776.87653,-776.920911,9
152752,ON=CCc1cscn1,-0.7908,86.01,-0.24624,-0.02876,0.21748,0.109187,30.862,-776.907762,-776.899205,-776.898261,-776.942788,9
152753,ON=CCc1nccs1,-0.7999,86.39,-0.24511,-0.03072,0.21439,0.109135,30.902,-776.906711,-776.898067,-776.897123,-776.942827,9
152754,C=CN(O)C(=S)N1CC1,1.1201,98.99,-0.21231,-0.04579,0.16652,0.131742,34.007,-778.043113,-778.033719,-778.032774,-778.078527,9
152755,[CH2]C=NC(=S)N(O)C=C,-0.667,106.72,-0.21713,-0.03844,0.17869,0.131167,36.014,-778.077377,-778.067342,-778.066398,-778.113116,9
152756,C=CS(=O)(=O)CC=NO,0.852,81.13,-0.26155,-0.04553,0.21602,0.116586,35.384,-835.037904,-835.027846,-835.026902,-835.07426,9
152757,C#CS(=O)(=O)CC=NO,2.0696,76.66,-0.27066,-0.0305,0.24016,0.092912,34.451,-833.792669,-833.782826,-833.781882,-833.828634,9
152758,C=CN(O)S(=O)(=O)C=C,1.1674,79.77,-0.23222,-0.04699,0.18523,0.116177,36.103,-835.017551,-835.007525,-835.006581,-835.053,9
152759,C#CS(=O)(=O)N(O)C=C,-0.1045,76.75,-0.24476,-0.03514,0.20962,0.092539,34.897,-833.772891,-833.763162,-833.762218,-833.80799,9
152760,ON=Cn1ccc(Cl)c1,-2.296,85.81,-0.22148,-0.02854,0.19294,0.098711,30.084,-838.312345,-838.304056,-838.303112,-838.346163,9
152761,O=S1(=O)CCN1C=NO,0.8606,74.09,-0.23137,0.00062,0.23199,0.10746,32.256,-851.097558,-851.088475,-851.08753,-851.132401,9
152762,O=S1(=O)CN(C=NO)C1,2.6967,76.04,-0.21963,0.00546,0.22509,0.106324,30.738,-851.081302,-851.07273,-851.071786,-851.115768,9
152763,ON=CNc1cccs1,-0.5732,93.54,-0.19442,-0.01453,0.17989,0.109109,32.328,-776.900397,-776.891514,-776.89057,-776.935199,9
152764,N=CN(O)c1cccs1,-0.0364,93.07,-0.19211,-0.02066,0.17145,0.109044,29.5,-776.893439,-776.885801,-776.884856,-776.92604,9
152765,N=C(NO)c1cccs1,-3.6678,87.33,-0.22523,-0.0487,0.17653,0.110317,30.97,-776.905029,-776.896805,-776.895861,-776.938608,9
152766,N=CN(O)c1ccsc1,-0.4914,90.74,-0.19712,-0.02071,0.17641,0.109386,31.313,-776.896301,-776.887874,-776.88693,-776.930522,9
152767,ONC=Nc1ccsc1,-2.1161,95.06,-0.20485,-0.01777,0.18708,0.109476,31.479,-776.893931,-776.885331,-776.884387,-776.928431,9
152768,N=C(NO)c1ccsc1,3.1392,86.58,-0.22391,-0.03865,0.18526,0.110351,30.959,-776.90554,-776.89737,-776.896426,-776.939046,9
152769,C=CS(=O)(=O)NC=NO,1.2199,77.1,-0.23787,-0.04466,0.19321,0.105451,35.077,-851.096199,-851.086266,-851.085321,-851.132164,9
152770,C#CS(=O)(=O)NC=NO,-1.8228,74.0,-0.2471,-0.0344,0.2127,0.081996,33.918,-849.850385,-849.840761,-849.839817,-849.885867,9
152771,C=CS(=O)(=O)N(O)C=N,-0.7521,74.77,-0.25285,-0.05182,0.20103,0.10554,34.235,-851.085099,-851.075579,-851.074634,-851.12002,9
152772,C#CS(=O)(=O)N(O)C=N,1.9317,71.54,-0.26423,-0.04838,0.21585,0.081894,33.276,-849.838088,-849.828774,-849.82783,-849.872704,9
152773,C=CC1CN1C(=S)NO,-2.9303,90.93,-0.22375,-0.0219,0.20185,0.131395,34.555,-778.041224,-778.031709,-778.030765,-778.076455,9
152774,C#CC1CN1C(=S)NO,-2.5298,90.7,-0.23111,-0.03779,0.19332,0.10721,33.985,-776.813022,-776.803588,-776.802644,-776.848798,9
152775,ONC(=S)n1cccc1,-1.929,90.79,-0.23153,-0.05408,0.17745,0.110537,30.826,-776.908403,-776.900148,-776.899204,-776.94194,9
152776,ONC(=S)N1CC=CC1,-4.8718,89.9,-0.22187,-0.00677,0.2151,0.133544,32.474,-778.08874,-778.079945,-778.079001,-778.122839,9
152777,ONC(=S)N1C=CCC1,4.5606,95.32,-0.21313,-0.02411,0.18902,0.133695,32.682,-778.09159,-778.082653,-778.081709,-778.12606,9
152778,ONC(=S)N1CCCC1,-5.1735,92.47,-0.21935,-0.00547,0.21388,0.157918,33.909,-779.297989,-779.288831,-779.287887,-779.332491,9
152779,ONC(=S)NC1CCC1,-3.3873,93.06,-0.22546,-0.01383,0.21163,0.156063,35.655,-779.271218,-779.26142,-779.260476,-779.307612,9
152780,ONC(=S)NCC1CC1,4.3468,93.01,-0.22293,-0.00956,0.21337,0.155382,36.721,-779.266416,-779.256129,-779.255185,-779.303529,9
152781,C=CN(C=C)C(=S)NO,3.239,99.1,-0.22371,-0.03839,0.18532,0.130854,35.93,-778.063295,-778.053396,-778.052452,-778.098697,9
152782,C=C[CH]C=NC(=S)NO,1.8839,114.88,-0.21125,-0.04709,0.16416,0.131086,36.293,-778.08211,-778.071906,-778.070961,-778.118299,9
152783,C#C[CH]C=NC(=S)NO,0.9613,107.06,-0.21932,-0.05081,0.16851,0.106865,35.779,-776.84849,-776.838416,-776.837472,-776.884376,9
152784,[CH2]C(C=C)=NC(=S)NO,-3.2054,97.06,-0.22472,-0.04415,0.18057,0.130769,36.337,-778.06792,-778.057809,-778.056864,-778.10443,9
152785,C#CC([CH2])=NC(=S)NO,2.9743,94.18,-0.23006,-0.04861,0.18145,0.106767,35.706,-776.837838,-776.82792,-776.826976,-776.873965,9
152786,C=CCCNC(=S)NO,-3.4845,95.36,-0.22616,-0.0146,0.21156,0.154255,37.979,-779.275145,-779.264221,-779.263277,-779.313161,9
152787,C#CCCNC(=S)NO,1.6394,91.1,-0.22998,-0.01691,0.21307,0.130469,37.413,-778.045247,-778.034635,-778.033691,-778.082276,9
152788,O=S(=O)(C=NO)C1CC1,0.3572,78.16,-0.28542,-0.04786,0.23756,0.117733,34.012,-835.022854,-835.013362,-835.012418,-835.058301,9
152789,O=S(=O)(C=NO)C1CN1,1.1219,74.75,-0.27353,-0.05714,0.21639,0.106512,33.006,-851.060543,-851.051195,-851.050251,-851.095966,9
152790,C=CCS(=O)(=O)C=NO,-0.2766,80.38,-0.26782,-0.05304,0.21478,0.116189,35.52,-835.029847,-835.019592,-835.018648,-835.066888,9
152791,C#CCS(=O)(=O)C=NO,-2.0548,77.47,-0.27769,-0.04777,0.22992,0.092059,34.982,-833.796722,-833.786611,-833.785667,-833.833346,9
152792,O=S(=O)(C=NO)N1CC1,-0.4282,74.36,-0.27722,-0.04781,0.22941,0.106206,32.949,-851.064552,-851.055263,-851.054319,-851.099909,9
152793,C=CNS(=O)(=O)C=NO,-0.8157,76.55,-0.24215,-0.04321,0.19894,0.105231,35.1,-851.088898,-851.0789,-851.077956,-851.125023,9
152794,O=[N+]([O-])c1cc(Cl)c[nH]1,-2.1289,77.41,-0.25244,-0.08844,0.164,0.076197,26.594,-874.222265,-874.214921,-874.213977,-874.255104,9
152795,O=[N+]([O-])c1cc(Cl)co1,3.3481,72.31,-0.27122,-0.09875,0.17247,0.063347,25.441,-894.077381,-894.070176,-894.069232,-894.110324,9
152796,O=[N+]([O-])c1cc(Cl)cs1,2.9259,85.96,-0.269,-0.10472,0.16428,0.060065,27.28,-1217.066564,-1217.058881,-1217.057936,-1217.10026,9
152797,O=c1cc([N+](=O)[O-])[nH]s1,0.6526,74.63,-0.24801,-0.12309,0.12492,0.061147,26.005,-848.734977,-848.727754,-848.72681,-848.767536,9
152798,O=[N+]([O-])c1c[nH]cc1Cl,-3.3806,72.7,-0.24652,-0.07051,0.17601,0.076306,26.694,-874.214968,-874.207566,-874.206622,-874.248063,9
152799,[NH]C1=[SH]C([N+](=O)[O-])=CN1,3.1337,81.54,-0.23115,-0.08937,0.14178,0.074961,27.947,-828.857129,-828.849446,-828.848501,-828.890118,9
152800,O=C1N[CH]C([N+](=O)[O-])=[SH]1,1.9313,74.16,-0.25307,-0.0977,0.15537,0.062916,26.769,-848.761101,-848.753631,-848.752687,-848.793964,9
152801,[NH]C1=[SH]NC=C1[N+](=O)[O-],-6.0797,79.22,-0.23208,-0.07148,0.1606,0.073342,26.934,-828.829146,-828.821604,-828.820659,-828.862375,9
152802,O=c1s[nH]cc1[N+](=O)[O-],-4.8571,74.08,-0.25707,-0.08136,0.17571,0.062101,27.58,-848.734978,-848.727134,-848.72619,-848.768351,9
152803,O=[N+]([O-])c1cocc1Cl,2.4596,67.73,-0.26571,-0.08907,0.17664,0.06351,25.433,-894.074116,-894.066902,-894.065958,-894.10724,9
152804,O=[N+]([O-])c1cscc1Cl,4.2737,83.44,-0.26564,-0.09115,0.17449,0.059954,27.278,-1217.062104,-1217.054414,-1217.053469,-1217.096369,9
152805,[NH]C1=[SH]C=C([N+](=O)[O-])N1,0.6044,81.83,-0.22894,-0.10332,0.12562,0.074045,28.428,-828.852755,-828.844992,-828.844048,-828.885818,9
152806,O=c1[nH]c([N+](=O)[O-])cs1,0.3744,75.63,-0.25398,-0.10873,0.14525,0.062562,26.955,-848.762515,-848.75506,-848.754116,-848.795343,9
152807,O=[N+]([O-])c1[nH]ccc1Cl,1.5593,75.98,-0.25517,-0.08439,0.17078,0.076229,26.512,-874.218922,-874.211606,-874.210662,-874.251699,9
152808,O=[N+]([O-])c1n[nH]cc1Cl,4.6898,68.27,-0.27245,-0.08311,0.18934,0.064622,25.387,-890.247737,-890.240505,-890.23956,-890.281201,9
152809,O=[N+]([O-])c1nocc1Cl,-4.0287,63.77,-0.29235,-0.10815,0.1842,0.051041,24.553,-910.086797,-910.079615,-910.078671,-910.122169,9
152810,O=[N+]([O-])c1nscc1Cl,4.0614,78.58,-0.2831,-0.09922,0.18388,0.048003,26.279,-1233.105995,-1233.098429,-1233.097485,-1233.140069,9
152811,O=[N+]([O-])c1occc1Cl,-3.5483,71.29,-0.2724,-0.094,0.1784,0.063363,25.365,-894.074444,-894.067259,-894.066315,-894.107379,9
152812,O=[N+]([O-])c1oncc1Cl,3.4163,66.17,-0.29875,-0.11784,0.18091,0.051078,24.515,-910.088445,-910.081335,-910.08039,-910.121536,9
152813,O=[N+]([O-])c1sccc1Cl,0.5131,85.22,-0.27214,-0.09999,0.17215,0.060066,27.189,-1217.061617,-1217.053953,-1217.053009,-1217.095273,9
152814,O=[N+]([O-])c1sncc1Cl,-1.0751,79.79,-0.28618,-0.11947,0.16671,0.04832,26.111,-1233.105882,-1233.098346,-1233.097402,-1233.139564,9
152815,O=S(=O)(NO)C1CCC1,-4.5569,76.19,-0.2784,0.02455,0.30295,0.142326,34.619,-836.217187,-836.207616,-836.206672,-836.252874,9
152816,O=S(=O)(NO)C1CCN1,1.1718,72.0,-0.2435,0.03943,0.28293,0.131488,33.832,-852.268697,-852.259553,-852.258609,-852.303058,9
152817,O=S(=O)(NO)C1CNC1,-6.0818,72.12,-0.25853,0.02688,0.28541,0.131789,33.308,-852.257055,-852.248054,-852.24711,-852.291328,9
152818,O=S(=O)(CC1CC1)NO,1.7025,77.27,-0.25871,0.0267,0.28541,0.141146,36.371,-836.219854,-836.20958,-836.208636,-836.256466,9
152819,O=S(=O)(CC1CN1)NO,0.0965,73.76,-0.2597,0.01864,0.27834,0.130052,35.335,-852.257399,-852.247312,-852.246368,-852.293853,9
152820,C=CC=CS(=O)(=O)NO,-2.7175,85.57,-0.25912,-0.06509,0.19403,0.117287,35.242,-835.028254,-835.01834,-835.017396,-835.064277,9
152821,C#CC=CS(=O)(=O)NO,-2.6514,81.08,-0.26994,-0.07374,0.1962,0.093073,34.917,-833.793512,-833.783673,-833.782729,-833.829068,9
152822,C=CC(=C)S(=O)(=O)NO,-2.3908,78.66,-0.26171,-0.05854,0.20317,0.116846,35.985,-835.022402,-835.012323,-835.011379,-835.058292,9
152823,C#CC(=C)S(=O)(=O)NO,-2.3791,76.27,-0.26986,-0.0625,0.20736,0.092832,35.253,-833.790331,-833.780508,-833.779564,-833.825732,9
152824,C=CC#CS(=O)(=O)NO,-3.7278,85.35,-0.26928,-0.07389,0.19539,0.093685,34.532,-833.783888,-833.773656,-833.772712,-833.821365,9
152825,C#CC#CS(=O)(=O)NO,-3.0343,83.14,-0.27974,-0.07123,0.20851,0.070366,33.305,-832.555939,-832.546452,-832.545508,-832.591337,9
152826,C=CCCS(=O)(=O)NO,2.7637,80.05,-0.26095,-0.00049,0.26046,0.140128,37.651,-836.229204,-836.21829,-836.217345,-836.266881,9
152827,C#CCCS(=O)(=O)NO,2.2969,75.19,-0.2766,0.02912,0.30572,0.116547,36.58,-835.001542,-834.991227,-834.990282,-835.037931,9
152828,O=S(=O)(CN1CC1)NO,3.4341,73.91,-0.26116,0.02939,0.29055,0.129623,35.087,-852.251789,-852.241905,-852.240961,-852.287608,9
152829,O=S(=O)(NO)N1CCC1,-4.0361,72.72,-0.27217,0.03736,0.30953,0.13142,33.4,-852.267585,-852.258222,-852.257278,-852.303257,9
152830,O=S(=O)(NO)NC1CC1,2.2398,72.92,-0.26416,0.04362,0.30778,0.1303,35.392,-852.26899,-852.25913,-852.258186,-852.305263,9
152831,C=CCNS(=O)(=O)NO,-4.3974,76.09,-0.27897,-0.01056,0.26841,0.129548,36.145,-852.27567,-852.265371,-852.264426,-852.312944,9
152832,C#CCNS(=O)(=O)NO,-2.9184,71.09,-0.27409,0.0162,0.29029,0.105534,35.871,-851.047423,-851.037285,-851.036341,-851.083644,9
152833,O=S1(=O)C2CC1C1CC12,-4.479,78.2,-0.26317,0.03538,0.29855,0.134468,29.318,-781.874754,-781.867716,-781.866771,-781.906056,9
152834,O=S1(=O)C2CC1C1NC12,-4.0347,74.31,-0.25907,0.03125,0.29032,0.122986,28.448,-797.915221,-797.908345,-797.907401,-797.946424,9
152835,O=S1(=O)C2CC1C1OC12,-2.5651,70.32,-0.28575,0.02071,0.30646,0.110142,27.703,-817.797584,-817.790794,-817.789849,-817.82877,9
152836,O=S1(=O)C2C=COC1C2,-3.5615,71.59,-0.23036,-0.01843,0.21193,0.110123,28.536,-817.821042,-817.813914,-817.81297,-817.852531,9
152837,O=S1(=O)C2C=NNC1C2,-2.9231,72.06,-0.22799,-0.03115,0.19684,0.110533,29.013,-813.975833,-813.968596,-813.967652,-814.007345,9
152838,O=S1(=O)C2C=NOC1C2,-1.6469,68.49,-0.25848,-0.04921,0.20927,0.097451,27.902,-833.831006,-833.823938,-833.822994,-833.862505,9
152839,O=S1(=O)C2CC1N1CC21,-4.3032,75.27,-0.25562,0.02676,0.28238,0.12234,28.574,-797.904239,-797.897316,-797.896372,-797.935451,9
152840,O=S1(=O)C2CC1N[CH][N]2,3.3754,71.59,-0.23011,-0.02591,0.2042,0.111169,28.733,-814.007925,-814.000697,-813.999753,-814.039454,9
152841,O=S1(=O)C2CC2C2CC21,4.928,76.78,-0.27058,0.03619,0.30677,0.133411,30.29,-781.878078,-781.870618,-781.869673,-781.910015,9
152842,O=S1(=O)C2CC2C2CN21,5.5296,73.3,-0.26933,0.02997,0.2993,0.121846,29.309,-797.92127,-797.914004,-797.913059,-797.952983,9
152843,O=S1(=O)C2CC2C2NC21,-4.9962,73.89,-0.25716,0.03109,0.28825,0.121896,29.464,-797.918043,-797.910739,-797.909794,-797.949823,9
152844,O=S1(=O)C2CC2C2OC21,4.3006,70.11,-0.27445,0.02047,0.29492,0.109187,28.669,-817.799595,-817.792361,-817.791417,-817.831387,9
152845,O=S1(=O)C2CC2N2CC21,-3.8748,73.67,-0.26049,0.0235,0.28399,0.121352,29.492,-797.907904,-797.90056,-797.899616,-797.939724,9
152846,O=S1(=O)C2CC3C1N3C2,3.9333,72.6,-0.26564,0.04831,0.31395,0.123458,27.571,-797.949245,-797.942599,-797.941655,-797.980222,9
152847,O=S1(=O)C2CC3C(C2)C31,5.0503,76.08,-0.26888,0.05694,0.32582,0.135372,28.366,-781.915527,-781.908789,-781.907845,-781.94654,9
152848,O=S1(=O)C2CC3C(N2)C31,4.157,72.7,-0.23913,0.05282,0.29195,0.123921,27.771,-797.953881,-797.947205,-797.946261,-797.984905,9
152849,O=S1(=O)C2CC3C(O2)C31,4.5985,69.27,-0.25392,0.04251,0.29643,0.110789,27.109,-817.824335,-817.817757,-817.816813,-817.855309,9
152850,[O][S]=O.c1ccccc1,2.039,79.54,-0.26077,-0.10549,0.15528,0.107865,30.599,-780.786912,-780.777226,-780.776282,-780.82726,9
152851,O=S1(=O)C2C=CC1CC2,4.5651,78.14,-0.26616,-0.01675,0.24941,0.134631,29.712,-781.916632,-781.909402,-781.908457,-781.948034,9
152852,O=S1(=O)C2CCC1CC2,4.7966,79.45,-0.26301,0.0586,0.32161,0.15899,30.881,-783.130728,-783.123176,-783.122231,-783.162544,9
152853,O=S1(=O)C2CCC1NC2,5.2965,76.42,-0.23839,0.04948,0.28787,0.147023,30.584,-799.161827,-799.154285,-799.153341,-799.193631,9
152854,O=S1(=O)C2CCC1OC2,4.1355,73.3,-0.25339,0.04803,0.30142,0.134304,29.659,-819.042752,-819.035342,-819.034398,-819.074501,9
152855,O=S1(=O)C2C=CCC1C2,4.1032,79.03,-0.24746,-0.01751,0.22995,0.134251,29.882,-781.906804,-781.899455,-781.89851,-781.938413,9
152856,O=S1(=O)C2CCCC1C2,4.3099,80.3,-0.26775,0.0512,0.31895,0.1584,31.305,-783.115523,-783.107838,-783.106894,-783.147491,9
152857,O=S1(=O)C2C=CCC1N2,-4.9175,75.96,-0.24881,-0.02912,0.21969,0.122398,29.371,-797.939193,-797.93189,-797.930946,-797.970799,9
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152961,O=S1(=O)CC2ON=CC21,1.1259,68.92,-0.27107,-0.04273,0.22834,0.096942,27.94,-833.854023,-833.846652,-833.845708,-833.886599,9
152962,O=S1(=O)CC(C2CC2)C1,5.0719,83.01,-0.27603,0.04661,0.32264,0.155204,33.619,-783.087456,-783.078608,-783.077664,-783.121934,9
152963,O=S1(=O)CCC1C1CC1,-2.692,82.22,-0.26514,0.05308,0.31822,0.155515,33.531,-783.087495,-783.078623,-783.077679,-783.121844,9
152964,O=S1(=O)CC(C2CN2)C1,-3.8273,79.59,-0.26188,0.03488,0.29676,0.144024,32.626,-799.126124,-799.117436,-799.116492,-799.160483,9
152965,O=S1(=O)CCC1C1CN1,-0.6678,79.84,-0.25494,0.03847,0.29341,0.144169,32.65,-799.128504,-799.119699,-799.118755,-799.162978,9
152966,O=S1(=O)CC(C2CO2)C1,-4.0447,75.92,-0.285,0.04283,0.32783,0.131126,31.896,-819.008239,-818.999601,-818.998657,-819.042806,9
152967,O=S1(=O)CCC1C1CO1,-3.4207,74.98,-0.27836,0.04439,0.32275,0.131466,31.735,-819.00932,-819.000722,-818.999778,-819.043511,9
152968,C#CCC1CCS1(=O)=O,-2.5808,81.42,-0.27199,0.02646,0.29845,0.130367,34.131,-781.869016,-781.859715,-781.858771,-781.904028,9
152969,N#CCC1CCS1(=O)=O,0.8704,76.3,-0.29897,0.0064,0.30537,0.120066,32.061,-797.97551,-797.966576,-797.965632,-798.010356,9
152970,O=S1(=O)CC(N2CC2)C1,-5.323,80.1,-0.26042,0.03856,0.29898,0.143165,32.666,-799.121473,-799.112794,-799.11185,-799.155855,9
152971,O=S1(=O)CCC1N1CC1,-2.4747,80.49,-0.25441,0.04189,0.2963,0.143218,32.709,-799.120447,-799.111587,-799.110643,-799.155206,9
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152973,O=S1(=O)CCC2CC1C2,4.8816,80.39,-0.27136,0.05246,0.32382,0.157875,31.4,-783.106699,-783.098972,-783.098028,-783.138863,9
152974,O=S1(=O)C=CC2CC1N2,5.5467,75.84,-0.25013,-0.03496,0.21517,0.122243,29.42,-797.924608,-797.917308,-797.916364,-797.956296,9
152975,O=S1(=O)CCC2CC1N2,5.371,77.12,-0.24503,0.04323,0.28826,0.146221,30.911,-799.142583,-799.134918,-799.133973,-799.174697,9
152976,O=S1(=O)C=CC2CC1O2,-4.6526,72.16,-0.26135,-0.04662,0.21473,0.109597,28.634,-817.808639,-817.801399,-817.800455,-817.840368,9
152977,O=S1(=O)CCC2CC1O2,4.4741,80.71,-0.25416,-0.02161,0.23255,0.131397,31.719,-818.877812,-818.869761,-818.868817,-818.910257,9
152978,O=S1(=O)CCC2(CC2)C1,4.7204,81.9,-0.27,0.05093,0.32093,0.155983,33.218,-783.108751,-783.100257,-783.099313,-783.142653,9
152979,O=S1(=O)CCC2CC2C1,-4.4289,83.0,-0.258,0.04772,0.30572,0.156939,32.674,-783.076278,-783.068139,-783.067194,-783.108875,9
152980,O=S1(=O)CCC2(CC2)N1,-4.1343,77.68,-0.26297,0.05396,0.31693,0.144805,32.415,-799.155085,-799.146819,-799.145875,-799.188757,9
152981,O=S1(=O)CCC2CC2N1,-3.9191,76.24,-0.24988,0.04852,0.2984,0.146018,31.737,-799.153852,-799.145979,-799.145035,-799.186133,9
152982,O=S1(=O)CCC2(CC2)O1,-4.1165,74.18,-0.27648,0.04502,0.3215,0.132127,31.558,-819.041971,-819.033803,-819.032859,-819.075393,9
152983,O=S1(=O)CCC2CC2O1,4.6331,73.49,-0.28703,0.0467,0.33373,0.133355,30.64,-819.040235,-819.032506,-819.031561,-819.072694,9
152984,O=S1(=O)C=CC2CCC21,4.872,79.56,-0.2717,-0.02544,0.24626,0.133538,30.198,-781.902728,-781.894999,-781.894055,-781.935483,9
152985,O=S1(=O)CCC2CCC21,-4.0663,80.87,-0.2692,0.04853,0.31773,0.157316,31.79,-783.111165,-783.103123,-783.102178,-783.144126,9
152986,O=S1(=O)C=CC2CCN21,-4.9997,75.6,-0.26582,-0.03082,0.235,0.122259,29.118,-797.946216,-797.938755,-797.937811,-797.9785,9
152987,O=S1(=O)CCC2CCN21,-4.3648,77.15,-0.25323,0.05258,0.30581,0.145991,30.753,-799.155721,-799.147868,-799.146924,-799.188476,9
152988,O=S1(=O)CCC2(CN2)C1,-3.5742,78.4,-0.26258,0.04224,0.30482,0.144731,32.308,-799.148993,-799.140648,-799.139704,-799.182823,9
152989,O=S1(=O)CCC2CN2C1,-4.7799,80.68,-0.25039,0.04162,0.29201,0.144357,31.998,-799.11375,-799.105601,-799.104656,-799.146495,9
152990,O=S1(=O)CCC2CN2N1,-4.9716,76.73,-0.26142,0.04012,0.30154,0.132824,31.234,-815.129675,-815.121792,-815.120848,-815.162051,9
152991,O=S1(=O)C=CC2CNC21,5.3771,76.8,-0.24232,-0.02606,0.21626,0.122061,29.656,-797.938713,-797.931107,-797.930163,-797.97102,9
152992,O=S1(=O)CCC2CNC21,-4.7292,78.29,-0.2389,0.04027,0.27917,0.145851,31.208,-799.146996,-799.139003,-799.138059,-799.179896,9
152993,O=S1(=O)CCC2(CO2)C1,3.358,74.54,-0.27941,0.04006,0.31947,0.131882,31.588,-819.03085,-819.022607,-819.021663,-819.064726,9
152994,O=S1(=O)C=CC2COC21,4.757,73.12,-0.26555,-0.0361,0.22945,0.109556,28.544,-817.816278,-817.808776,-817.807832,-817.848789,9
152995,O=S1(=O)CCC2COC21,-3.7209,74.16,-0.2565,0.02344,0.27994,0.13321,30.198,-819.024689,-819.01674,-819.015796,-819.05808,9
152996,O=S1(=O)CCC2NC2C1,-3.1979,79.39,-0.25142,0.03172,0.28314,0.145304,32.008,-799.108298,-799.100253,-799.099309,-799.140872,9
152997,O=S1(=O)C=CC2NCC21,4.6736,75.83,-0.24718,-0.02912,0.21806,0.122203,29.519,-797.937609,-797.929991,-797.929047,-797.970272,9
152998,O=S1(=O)CCC2NCC21,-3.9372,77.35,-0.24021,0.0412,0.28141,0.145879,31.126,-799.147842,-799.139842,-799.138898,-799.18086,9
152999,O=S1(=O)CCC2OC2C1,-2.2173,75.34,-0.27494,0.02183,0.29677,0.132309,31.381,-818.984487,-818.976527,-818.975583,-819.017018,9
153000,O=S1(=O)C=CC2OCC21,2.8736,72.04,-0.27513,-0.04157,0.23356,0.10969,28.476,-817.818704,-817.811275,-817.810331,-817.851094,9
153001,O=S1(=O)CCC2OCC21,-2.1475,73.53,-0.26919,0.03627,0.30546,0.133284,30.121,-819.02955,-819.021715,-819.020771,-819.062447,9
153002,O=S1(=O)C=CCC12CC2,-1.9933,80.2,-0.27074,-0.02449,0.24625,0.132403,31.576,-781.898198,-781.890017,-781.889073,-781.931917,9
153003,O=S1(=O)CCCC12CC2,1.0201,81.8,-0.27415,0.05406,0.32821,0.156276,33.147,-783.109466,-783.100935,-783.09999,-783.143687,9
153004,O=S1(=O)C=CCC12CN2,-0.6889,76.66,-0.26439,-0.03196,0.23243,0.121181,30.661,-797.939593,-797.931628,-797.930684,-797.972447,9
153005,O=S1(=O)CCCC12CN2,0.774,78.16,-0.2601,0.04395,0.30405,0.145091,32.213,-799.150709,-799.142371,-799.141427,-799.184102,9
153006,O=S1(=O)C=CCC12CO2,1.5824,73.43,-0.27302,-0.03327,0.23975,0.107945,28.189,-817.814076,-817.806923,-817.805979,-817.845722,9
153007,O=S1(=O)CCCC12CO2,1.0855,74.96,-0.2673,0.03556,0.30286,0.131981,31.73,-819.025998,-819.017589,-819.016645,-819.059927,9
153008,C#CC1=CC=CS1(=O)=O,-0.1348,84.87,-0.24912,-0.09718,0.15194,0.084022,30.557,-779.467579,-779.459432,-779.458488,-779.500529,9
153009,C#CC1=CS(=O)(=O)C=C1,-4.4814,83.45,-0.25827,-0.09722,0.16105,0.083876,30.59,-779.465583,-779.457497,-779.456553,-779.498522,9
153010,C#CC1CC=CS1(=O)=O,-0.0633,80.34,-0.26802,-0.03236,0.23566,0.107568,31.956,-780.671939,-780.663404,-780.66246,-780.705693,9
153011,C#CC1=CCS(=O)(=O)C1,3.8823,83.82,-0.2585,-0.04789,0.21061,0.107308,32.072,-780.685437,-780.676916,-780.675972,-780.719331,9
153012,C#CC1C=CCS1(=O)=O,0.1793,80.4,-0.26692,-0.01622,0.2507,0.107157,30.054,-780.672789,-780.665091,-780.664147,-780.705089,9
153013,C#CC1C=CS(=O)(=O)C1,4.4326,79.92,-0.27882,-0.03589,0.24293,0.107681,31.827,-780.671607,-780.663177,-780.662232,-780.705281,9
153014,C#CC1=CCCS1(=O)=O,-1.1179,84.34,-0.25823,-0.05217,0.20606,0.107721,32.017,-780.682538,-780.673902,-780.672958,-780.716435,9
153015,C#CC1=CS(=O)(=O)CC1,4.5799,85.21,-0.26323,-0.0619,0.20133,0.107794,31.95,-780.683537,-780.67499,-780.674046,-780.717323,9
153016,C#CC1CCS(=O)(=O)C1,3.9936,81.45,-0.2743,0.02575,0.30005,0.131424,33.453,-781.88535,-781.876486,-781.875542,-781.919843,9
153017,C#CC1CCCS1(=O)=O,-0.4983,82.22,-0.26234,0.01129,0.27363,0.131356,33.558,-781.88408,-781.875174,-781.87423,-781.91854,9
153018,N#CC1=CC=CS1(=O)=O,-3.9291,77.31,-0.28215,-0.12172,0.16043,0.07378,28.41,-795.565944,-795.558167,-795.557223,-795.59873,9
153019,N#CC1=CS(=O)(=O)C=C1,-0.283,76.34,-0.28739,-0.12079,0.1666,0.073569,28.49,-795.565169,-795.557449,-795.556505,-795.597922,9
153020,N#CC1CC=CS1(=O)=O,2.9987,74.94,-0.29813,-0.04791,0.25022,0.097236,29.903,-796.774757,-796.766576,-796.765631,-796.808438,9
153021,N#CC1=CCS(=O)(=O)C1,-0.1148,77.24,-0.29784,-0.07289,0.22495,0.096907,27.99,-796.787202,-796.779887,-796.778943,-796.819353,9
153022,N#CC1C=CCS1(=O)=O,-2.2041,74.6,-0.29941,-0.03823,0.26118,0.096921,29.98,-796.776076,-796.767905,-796.766961,-796.809707,9
153023,N#CC1C=CS(=O)(=O)C1,0.9603,74.57,-0.30052,-0.05431,0.24621,0.097335,29.793,-796.775663,-796.767585,-796.766641,-796.809168,9
153024,N#CC1=CCCS1(=O)=O,4.8593,77.69,-0.29437,-0.07777,0.2166,0.097427,29.916,-796.782478,-796.774209,-796.773265,-796.816185,9
153025,N#CC1=CS(=O)(=O)CC1,0.4564,78.36,-0.29623,-0.08675,0.20948,0.097431,29.91,-796.783935,-796.775727,-796.774782,-796.817581,9
153026,N#CC1CCS(=O)(=O)C1,0.448,76.1,-0.2974,0.00514,0.30254,0.121149,31.393,-797.990252,-797.981735,-797.980791,-798.024596,9
153027,N#CC1CCCS1(=O)=O,-3.8095,76.71,-0.29453,-0.01103,0.2835,0.121113,31.468,-797.987586,-797.979074,-797.97813,-798.021637,9
153028,O=S1(=O)C=CCC2CC21,5.4375,80.06,-0.27103,-0.02864,0.24239,0.133283,30.917,-781.895777,-781.887897,-781.886953,-781.928464,9
153029,O=S1(=O)CC=CC2CC21,-4.2457,79.57,-0.26226,-0.01229,0.24997,0.133299,30.909,-781.901151,-781.893371,-781.892426,-781.933459,9
153030,O=S1(=O)CCCC2CC21,-4.8219,82.48,-0.26762,0.04056,0.30818,0.157348,32.423,-783.076321,-783.068272,-783.067328,-783.108723,9
153031,O=S1(=O)C=CCC2CN21,-5.7751,76.21,-0.27639,-0.03591,0.24048,0.121746,29.868,-797.939226,-797.931615,-797.93067,-797.971491,9
153032,O=S1(=O)CC=CC2CN21,4.676,76.01,-0.25611,-0.02028,0.23583,0.121424,30.06,-797.941371,-797.933741,-797.932797,-797.97357,9
153033,O=S1(=O)CCCC2CN21,-5.4182,77.45,-0.2704,0.05163,0.32203,0.145551,31.468,-799.148454,-799.14045,-799.139506,-799.18117,9
153034,O=S1(=O)C=CCC2NC21,5.5068,77.01,-0.26566,-0.02621,0.23945,0.121739,30.143,-797.935476,-797.927721,-797.926777,-797.968034,9
153035,O=S1(=O)CC=CC2NC21,-4.4442,76.59,-0.26641,-0.02016,0.24625,0.121553,30.252,-797.934418,-797.926661,-797.925717,-797.966957,9
153036,O=S1(=O)CCCC2NC21,5.0595,77.68,-0.26466,0.04404,0.3087,0.145778,31.626,-799.14875,-799.140713,-799.139769,-799.18144,9
153037,O=S1(=O)C=CCC2OC21,5.0003,73.39,-0.2814,-0.03579,0.24561,0.108893,29.412,-817.816284,-817.808583,-817.807639,-817.848893,9
153038,O=S1(=O)CC=CC2OC21,-3.8645,72.66,-0.27439,-0.03591,0.23848,0.108748,29.528,-817.814711,-817.807004,-817.80606,-817.847333,9
153039,O=S1(=O)CCCC2OC21,4.6368,74.02,-0.27743,0.04895,0.32638,0.132916,30.911,-819.029875,-819.021898,-819.020954,-819.062561,9
153040,O=S1(=O)C=CCCC=C1,-5.2976,82.34,-0.27131,-0.04607,0.22524,0.132801,31.809,-781.899412,-781.89125,-781.890306,-781.932162,9
153041,O=S1(=O)CC=CC=CC1,4.5778,83.63,-0.25706,-0.0502,0.20686,0.132828,31.757,-781.917773,-781.909621,-781.908677,-781.950618,9
153042,O=S1(=O)C=CCC=CC1,-4.1273,80.96,-0.26641,-0.03891,0.2275,0.132421,31.987,-781.901546,-781.893242,-781.892298,-781.934566,9
153043,C#CCC1CS(=O)(=O)C1,-4.2549,81.02,-0.28057,0.02628,0.30685,0.130215,34.118,-781.866273,-781.857064,-781.85612,-781.901387,9
153044,O=S1(=O)C=CC=CCC1,-4.5641,84.37,-0.25132,-0.06583,0.18549,0.133211,31.518,-781.911333,-781.903205,-781.902261,-781.944288,9
153045,O=S1(=O)CCC=CCC1,4.1325,82.61,-0.26374,-0.00229,0.26145,0.156565,33.345,-783.120569,-783.112048,-783.111103,-783.153704,9
153046,O=S1(=O)CC=CCCC1,-4.2457,83.02,-0.25256,-0.01263,0.23993,0.156326,33.493,-783.11849,-783.109888,-783.108944,-783.15169,9
153047,O=S1(=O)C=CCCCC1,-4.5783,83.19,-0.27829,-0.03614,0.24215,0.156721,33.304,-783.115707,-783.107225,-783.106281,-783.148692,9
153048,O=S1(=O)CCCCCC1,-4.5247,84.22,-0.27359,0.0537,0.32729,0.18046,34.873,-784.326017,-784.317089,-784.316145,-784.359633,9
153049,O=S1(=O)CC=CC=CN1,3.0451,80.1,-0.22042,-0.03351,0.18691,0.121718,31.326,-797.971991,-797.963909,-797.962965,-798.004767,9
153050,O=S1(=O)CC=CCCN1,4.6115,78.94,-0.25363,-0.01333,0.2403,0.145334,32.803,-799.167638,-799.159237,-799.158293,-799.200609,9
153051,C#CCC1CS(=O)(=O)N1,-3.6502,76.55,-0.26701,0.02421,0.29122,0.119225,33.202,-797.917099,-797.908207,-797.907263,-797.951378,9
153052,O=S1(=O)CCC=CCN1,4.6551,78.53,-0.26454,-0.0113,0.25324,0.145594,32.608,-799.169223,-799.160927,-799.159983,-799.20207,9
153053,O=S1(=O)CCCC=CN1,-3.5402,79.38,-0.23793,-0.00079,0.23714,0.145319,32.845,-799.173607,-799.165208,-799.164264,-799.206552,9
153054,O=S1(=O)CCCCCN1,4.9426,80.31,-0.26937,0.05257,0.32194,0.169286,34.332,-800.376907,-800.36811,-800.367166,-800.410363,9
153055,O=S1(=O)CC=CC=CO1,3.9004,75.53,-0.23909,-0.04893,0.19016,0.109189,30.017,-817.84912,-817.841226,-817.840282,-817.882013,9
153056,O=S1(=O)CC=CCCO1,-5.0337,75.91,-0.26852,-0.01418,0.25434,0.132995,31.506,-819.048957,-819.040755,-819.039811,-819.08199,9
153057,C#CCC1CS(=O)(=O)O1,-3.0003,73.12,-0.28018,0.01939,0.29957,0.106773,32.163,-817.802295,-817.793457,-817.792513,-817.837228,9
153058,O=S1(=O)CCC=CCO1,4.6923,75.17,-0.2697,-0.00757,0.26213,0.132931,31.442,-819.051083,-819.042853,-819.041909,-819.084777,9
153059,O=S1(=O)CCCC=CO1,4.889,75.66,-0.26532,-0.00422,0.2611,0.132799,31.543,-819.052619,-819.044399,-819.043455,-819.085947,9
153060,O=S1(=O)CCCCCO1,4.755,76.78,-0.3012,0.05192,0.35312,0.157123,32.905,-820.26209,-820.25354,-820.252595,-820.295576,9
153061,N#CCC1CS(=O)(=O)C1,-1.432,76.0,-0.29803,0.00503,0.30306,0.119921,32.067,-797.97202,-797.963171,-797.962227,-798.006969,9
153062,O=S1(=O)CCCCNC1,-5.3485,81.72,-0.23964,0.04309,0.28273,0.168794,34.57,-800.364857,-800.355922,-800.354978,-800.3988,9
153063,O=S1(=O)CC=CC=NN1,2.7373,76.09,-0.24558,-0.06762,0.17796,0.109969,29.969,-813.995156,-813.987315,-813.986371,-814.027819,9
153064,O=S1(=O)CC=CCNN1,4.8376,77.14,-0.23907,-0.00722,0.23185,0.13262,33.0,-815.176303,-815.16769,-815.166745,-815.209547,9
153065,N#CCC1CS(=O)(=O)N1,-0.7906,71.54,-0.28367,0.00272,0.28639,0.108835,31.229,-814.022224,-814.013666,-814.012722,-814.056388,9
153066,O=S1(=O)CCCC=NN1,3.7579,76.14,-0.2514,-0.02706,0.22434,0.133596,31.62,-815.20166,-815.193513,-815.192568,-815.234392,9
153067,O=S1(=O)CCCCNN1,4.5766,78.12,-0.23766,0.05286,0.29052,0.156706,34.511,-816.38919,-816.380304,-816.37936,-816.422526,9
153068,O=S1(=O)CC=CC=NO1,-4.2868,72.07,-0.28292,-0.08254,0.20038,0.096529,29.312,-833.855233,-833.847483,-833.846539,-833.887826,9
153069,O=S1(=O)CCCC=NO1,5.8295,72.81,-0.28517,-0.03805,0.24712,0.120198,30.958,-835.061475,-835.053352,-835.052407,-835.094639,9
153070,O=S1(=O)CCC=COC1,-3.8406,76.29,-0.25522,-0.00072,0.2545,0.132264,31.953,-819.034189,-819.025738,-819.024794,-819.067669,9
153071,O=S1(=O)CCCCOC1,4.8409,78.35,-0.25812,0.04616,0.30428,0.156085,33.445,-820.239536,-820.230759,-820.229815,-820.273163,9
153072,O=S1(=O)CC=CCON1,-4.3769,74.08,-0.26047,-0.01888,0.24159,0.120277,31.459,-835.03694,-835.02871,-835.027766,-835.06999,9
153073,O=S1(=O)CCCCON1,4.1798,75.18,-0.27025,0.04661,0.31686,0.144481,32.778,-836.250956,-836.242471,-836.241526,-836.28409,9
153074,C#CC1=CS(=O)(=O)N=C1,-5.8399,79.29,-0.28015,-0.11407,0.16608,0.072642,29.259,-795.526859,-795.519032,-795.518088,-795.559571,9
153075,C#CC1=NS(=O)(=O)C=C1,4.7194,79.15,-0.2897,-0.11548,0.17422,0.072621,29.183,-795.525253,-795.51745,-795.516506,-795.557926,9
153076,C#CC1=CCS(=O)(=O)N1,3.6357,79.68,-0.23918,-0.04313,0.19605,0.095886,31.603,-796.733998,-796.72562,-796.724676,-796.767421,9
153077,C#CC1=CNS(=O)(=O)C1,2.9791,81.12,-0.22711,-0.03191,0.1952,0.096022,31.741,-796.736801,-796.728378,-796.727434,-796.770328,9
153078,C#CC1CNS(=O)(=O)C1,4.3997,77.03,-0.2698,0.01974,0.28954,0.120441,32.695,-797.930832,-797.922123,-797.921179,-797.964842,9
153079,C#CC1CCS(=O)(=O)N1,3.5089,77.02,-0.26687,0.01824,0.28511,0.120145,32.812,-797.929563,-797.92089,-797.919946,-797.963625,9
153080,N#CC1=CS(=O)(=O)N=C1,-1.5829,72.32,-0.31629,-0.13836,0.17793,0.062272,27.215,-811.624481,-811.617005,-811.616061,-811.657018,9
153081,N#CC1=NS(=O)(=O)C=C1,-0.3585,72.1,-0.31814,-0.14116,0.17698,0.062052,27.328,-811.620843,-811.613354,-811.61241,-811.653345,9
153082,N#CC1=CCS(=O)(=O)N1,0.2181,73.36,-0.26566,-0.06827,0.19739,0.085476,29.597,-812.834071,-812.826024,-812.825079,-812.867387,9
153083,N#CC1=CNS(=O)(=O)C1,1.0186,74.6,-0.25748,-0.05465,0.20283,0.085862,29.558,-812.840733,-812.832685,-812.831741,-812.874075,9
153084,N#CC1CNS(=O)(=O)C1,0.8754,71.78,-0.2918,-0.00193,0.28987,0.110198,30.599,-814.035188,-814.02684,-814.025895,-814.069123,9
153085,N#CC1CCS(=O)(=O)N1,0.0621,71.69,-0.28844,-0.00176,0.28668,0.109803,30.815,-814.03359,-814.025277,-814.024333,-814.067354,9
153086,O=S1(=O)C=CCN2CC21,4.445,76.8,-0.2567,-0.03978,0.21692,0.121109,30.213,-797.92391,-797.916101,-797.915157,-797.956584,9
153087,O=S1(=O)CCCN2CC21,-4.9772,80.44,-0.24663,0.03262,0.27925,0.144511,31.893,-799.112621,-799.104479,-799.103534,-799.14525,9
153088,O=S1(=O)C=CCNC=C1,-6.6803,78.84,-0.22615,-0.03684,0.18931,0.121678,31.847,-797.950728,-797.942496,-797.941552,-797.98339,9
153089,O=S1(=O)C=CNCCC1,6.6466,81.7,-0.22599,-0.00838,0.21761,0.145641,32.973,-799.164409,-799.155847,-799.154903,-799.197882,9
153090,O=S1(=O)CCCNCC1,-5.3397,81.52,-0.24257,0.04723,0.2898,0.168894,34.25,-800.363935,-800.355042,-800.354098,-800.398559,9
153091,O=S1(=O)CC=CN=CN1,-1.552,75.82,-0.24042,-0.03657,0.20385,0.110031,30.237,-814.027162,-814.019263,-814.018318,-814.059795,9
153092,O=S1(=O)CCCN=CN1,1.8354,75.58,-0.26153,-0.01953,0.242,0.133708,31.667,-815.227145,-815.218917,-815.217973,-815.260061,9
153093,O=S1(=O)C=CCNN=C1,5.4813,75.85,-0.24414,-0.05206,0.19208,0.109291,31.078,-813.972645,-813.964472,-813.963528,-814.005363,9
153094,O=S1(=O)C=NN=CCC1,2.5447,74.73,-0.26906,-0.07464,0.19442,0.108783,30.067,-813.981566,-813.973668,-813.972724,-814.014199,9
153095,O=S1(=O)CCC=NNC1,-3.0218,76.4,-0.23473,-0.02163,0.2131,0.1334,31.814,-815.190505,-815.182207,-815.181263,-815.223538,9
153096,O=S1(=O)C=NNCCC1,-4.9472,77.57,-0.24479,-0.03183,0.21296,0.133609,32.014,-815.190325,-815.182032,-815.181087,-815.223182,9
153097,O=S1(=O)CCC=NOC1,3.1285,73.05,-0.25972,-0.04032,0.2194,0.119772,31.278,-835.046645,-835.038408,-835.037464,-835.079597,9
153098,C#CC1=CCS(=O)(=O)O1,3.1699,76.09,-0.25384,-0.04884,0.205,0.083298,28.462,-816.615033,-816.607657,-816.606713,-816.647157,9
153099,C#CC1=COS(=O)(=O)C1,-4.02,76.05,-0.24442,-0.03901,0.20541,0.083602,28.531,-816.617525,-816.610141,-816.609197,-816.649581,9
153100,C#CC1COS(=O)(=O)C1,4.9859,73.36,-0.29087,0.01092,0.30179,0.108133,31.46,-817.815615,-817.807182,-817.806238,-817.849577,9
153101,C#CC1CCS(=O)(=O)O1,3.6362,73.84,-0.29025,-0.00074,0.28951,0.107801,31.562,-817.81502,-817.806519,-817.805575,-817.849009,9
153102,O=S1(=O)C=CCOC=C1,-4.3231,74.63,-0.25644,-0.05603,0.20041,0.109428,30.054,-817.820229,-817.812435,-817.811491,-817.852635,9
153103,O=S1(=O)C=COC=CC1,4.2007,75.3,-0.24871,-0.03099,0.21772,0.109131,30.188,-817.828677,-817.82071,-817.819766,-817.861591,9
153104,O=S1(=O)C=COCCC1,4.5129,77.32,-0.25772,-0.02382,0.2339,0.132628,31.813,-819.034997,-819.026611,-819.025666,-819.068447,9
153105,O=S1(=O)CCCOCC1,-3.8738,77.82,-0.26877,0.05678,0.32555,0.156252,33.341,-820.245523,-820.23687,-820.235926,-820.278894,9
153106,O=S1(=O)C=CCON=C1,-3.4656,72.7,-0.27408,-0.07367,0.20041,0.095729,29.817,-833.8217,-833.813794,-833.81285,-833.854293,9
153107,O=S1(=O)C=NOCCC1,2.6476,73.68,-0.26155,-0.0665,0.19505,0.119373,31.557,-835.036844,-835.028427,-835.027483,-835.070113,9
153108,O=S1(=O)CC(C2CC2)N1,-4.9223,79.09,-0.26573,0.04852,0.31425,0.144005,32.883,-799.138075,-799.129397,-799.128453,-799.172314,9
153109,O=S1(=O)CCN1C1CC1,1.5074,79.28,-0.2525,0.05425,0.30675,0.143855,32.591,-799.134802,-799.126045,-799.125101,-799.169119,9
153110,O=S1(=O)CC(C2CN2)N1,-3.7118,75.75,-0.26522,0.03552,0.30074,0.13281,31.892,-815.175951,-815.167447,-815.166503,-815.209993,9
153111,O=S1(=O)CC(C2CO2)N1,-3.8685,71.95,-0.2729,0.03742,0.31032,0.119982,31.144,-835.058209,-835.049777,-835.048833,-835.092343,9
153112,C#CCN1CCS1(=O)=O,2.3925,77.61,-0.26091,0.01818,0.27909,0.119048,33.004,-797.907908,-797.898827,-797.897882,-797.942618,9
153113,N#CCN1CCS1(=O)=O,1.1623,72.64,-0.28011,-0.00342,0.27669,0.108628,31.01,-814.01282,-814.004073,-814.003129,-814.04748,9
153114,O=S1(=O)CCN1N1CC1,-1.2265,77.01,-0.22936,0.04659,0.27595,0.131495,31.98,-815.140998,-815.132381,-815.131436,-815.175184,9
153115,O=S1(=O)CCN2CC1C2,3.511,76.9,-0.24028,0.04528,0.28556,0.146053,30.596,-799.132145,-799.12451,-799.123566,-799.164385,9
153116,O=S1(=O)CCN2CC2C1,2.6135,77.18,-0.24076,0.06028,0.30104,0.145174,31.58,-799.138566,-799.130575,-799.129631,-799.171054,9
153117,O=S1(=O)C=CN2CCC21,-4.8664,76.88,-0.23488,-0.01938,0.2155,0.12193,29.433,-797.940892,-797.933257,-797.932313,-797.973498,9
153118,O=S1(=O)CCN2CCC21,-3.7746,77.63,-0.23621,0.03926,0.27547,0.145479,31.044,-799.146229,-799.138281,-799.137337,-799.17902,9
153119,O=S1(=O)C=CNC12CC2,-3.3882,77.64,-0.21832,-0.00484,0.21348,0.119752,30.389,-797.941952,-797.934049,-797.933104,-797.974939,9
153120,O=S1(=O)CCNC12CC2,-1.1501,78.51,-0.24564,0.04759,0.29323,0.145,32.57,-799.14833,-799.139901,-799.138957,-799.18189,9
153121,C#CC1=NC=CS1(=O)=O,0.0893,80.23,-0.27413,-0.11461,0.15952,0.072093,29.626,-795.511986,-795.503911,-795.502967,-795.545011,9
153122,C#CC1NCCS1(=O)=O,-1.7665,77.81,-0.24922,0.00735,0.25657,0.120214,32.84,-797.919726,-797.910953,-797.910009,-797.953739,9
153123,N#CC1=NC=CS1(=O)=O,3.9757,73.08,-0.30587,-0.14148,0.16439,0.061581,27.702,-811.605783,-811.598039,-811.597095,-811.638644,9
153124,N#CC1NCCS1(=O)=O,-1.1818,72.62,-0.27002,-0.0134,0.25662,0.109747,30.896,-814.022146,-814.013701,-814.012757,-814.056017,9
153125,O=S1(=O)C=CNC2CC21,-6.7082,77.06,-0.22367,-0.00396,0.21971,0.122059,30.781,-797.945003,-797.937154,-797.93621,-797.977643,9
153126,O=S1(=O)CCNC2CC21,-4.8134,79.31,-0.25421,0.03418,0.28839,0.146087,31.627,-799.109757,-799.101884,-799.10094,-799.142003,9
153127,O=S1(=O)C=CCNCC1,4.8012,79.75,-0.24413,-0.03788,0.20625,0.145379,32.705,-799.149835,-799.141449,-799.140505,-799.182791,9
153128,O=S1(=O)CCNCCN1,-5.1365,77.48,-0.22744,0.04943,0.27687,0.157419,34.055,-816.410564,-816.40172,-816.400776,-816.444092,9
153129,O=S1(=O)CCNCCO1,4.643,73.29,-0.24212,0.04684,0.28896,0.145847,32.35,-836.293959,-836.285624,-836.28468,-836.327003,9
153130,O=S1(=O)CCN=CNC1,2.5246,76.64,-0.2442,0.0024,0.2466,0.133397,32.143,-815.216651,-815.208112,-815.207168,-815.250284,9
153131,O=S1(=O)CCN=CNO1,1.907,69.38,-0.26293,-0.01488,0.24805,0.109295,30.258,-851.108289,-851.100385,-851.099441,-851.140974,9
153132,C#C[C]1CS(=O)(=O)N[N]1,2.9745,78.0,-0.25342,-0.06313,0.19029,0.08408,30.635,-812.765009,-812.756829,-812.755885,-812.798191,9
153133,C#CC1CS(=O)(=O)NN1,-4.2149,74.46,-0.26923,0.00216,0.27139,0.108744,32.009,-813.947151,-813.93865,-813.937706,-813.981141,9
153134,N#C[C]1CS(=O)(=O)N[N]1,-1.2003,71.66,-0.28401,-0.08854,0.19547,0.073658,28.645,-828.864504,-828.856658,-828.855713,-828.897533,9
153135,N#CC1CS(=O)(=O)NN1,-0.6732,69.24,-0.2911,-0.02126,0.26984,0.09833,30.036,-830.048994,-830.040836,-830.039892,-830.082816,9
153136,O=S1(=O)CC=NN2CC21,-1.4806,73.36,-0.25855,-0.03484,0.22371,0.109021,29.328,-813.961681,-813.954186,-813.953242,-813.993693,9
153137,O=S1(=O)CC=NN=CC1,1.2054,74.74,-0.27284,-0.05988,0.21296,0.109042,29.891,-813.997733,-813.989973,-813.989029,-814.03017,9
153138,O=S1(=O)C=CNN=CC1,-4.6436,76.66,-0.23336,-0.04131,0.19205,0.110137,30.314,-813.991782,-813.983872,-813.982928,-814.024486,9
153139,O=S1(=O)CC=NNCC1,3.4488,76.69,-0.23501,-0.01922,0.21579,0.13345,32.075,-815.191333,-815.183004,-815.182059,-815.224443,9
153140,O=S1(=O)CC=NN=CO1,0.9757,66.81,-0.28175,-0.06517,0.21658,0.08518,28.153,-849.930674,-849.923233,-849.922289,-849.96293,9
153141,O=S1(=O)CCNN=CO1,3.1681,69.11,-0.24306,-0.01614,0.22692,0.109957,29.996,-851.132303,-851.124413,-851.123469,-851.164956,9
153142,C#CC1=NOS(=O)(=O)C1,4.3609,73.35,-0.2778,-0.07571,0.20209,0.070927,27.856,-832.626482,-832.619187,-832.618243,-832.658503,9
153143,O=S1(=O)CC(C2CC2)O1,4.796,75.12,-0.28899,0.03021,0.3192,0.131772,31.679,-819.025942,-819.017422,-819.016478,-819.060652,9
153144,O=S1(=O)CC(C2CN2)O1,3.7564,71.97,-0.27093,0.02076,0.29169,0.12055,30.682,-835.063254,-835.054908,-835.053964,-835.097696,9
153145,O=S1(=O)C=COC12CC2,2.1208,73.39,-0.25358,-0.0202,0.23338,0.108211,30.249,-817.816499,-817.808593,-817.807649,-817.849466,9
153146,O=S1(=O)CCOC12CC2,1.065,75.31,-0.26301,0.04049,0.3035,0.131839,31.848,-819.021711,-819.01341,-819.012466,-819.055109,9
153147,C#CC1OCCS1(=O)=O,-0.8227,75.93,-0.2646,-0.00505,0.25955,0.107085,32.006,-817.793721,-817.785074,-817.78413,-817.827681,9
153148,O=S1(=O)C=COC2CC21,-4.5623,72.68,-0.25336,-0.01604,0.23732,0.109352,29.396,-817.814462,-817.806868,-817.805924,-817.847014,9
153149,O=S1(=O)CCOC2CC21,-3.4799,73.95,-0.26595,0.04368,0.30963,0.132952,30.962,-819.020803,-819.012991,-819.012047,-819.053208,9
153150,O=S1(=O)CC=COCC1,3.2236,76.22,-0.24986,-0.00977,0.24009,0.132245,31.991,-819.03805,-819.029633,-819.028689,-819.071304,9
153151,O=S1(=O)C=CCOCC1,3.3605,76.37,-0.27591,-0.04844,0.22747,0.132456,31.812,-819.028076,-819.019774,-819.01883,-819.061191,9
153152,O=S1(=O)CCOC=CN1,2.5642,72.57,-0.23118,0.00475,0.23593,0.120944,31.612,-835.089051,-835.080804,-835.07986,-835.121923,9
153153,O=S1(=O)CCOCCN1,4.2852,73.96,-0.26808,0.05601,0.32409,0.145296,32.604,-836.294131,-836.285711,-836.284767,-836.327175,9
153154,O=S1(=O)CCOC=NN1,2.505,69.43,-0.2531,-0.01385,0.23925,0.109542,30.219,-851.12398,-851.115985,-851.115041,-851.15677,9
153155,C#CC1CS(=O)(=O)NO1,3.6041,72.12,-0.26297,-0.01526,0.24771,0.095275,31.471,-833.79547,-833.787043,-833.786098,-833.829156,9
153156,O=S1(=O)CC=NOCC1,1.2582,72.81,-0.26138,-0.04543,0.21595,0.119818,31.276,-835.048685,-835.040508,-835.039564,-835.081492,9
153157,O=S1(=O)CCON=CN1,0.3197,69.38,-0.25692,-0.03021,0.22671,0.108672,30.59,-851.102233,-851.09423,-851.093285,-851.134871,9
153158,O=S1(=O)C=CC2CN2C1,-5.0379,79.54,-0.24958,-0.03231,0.21727,0.120079,30.691,-797.890378,-797.882409,-797.881464,-797.92327,9
153159,O=S1(=O)CN2CC2CN1,-4.3794,75.8,-0.24839,0.04022,0.28861,0.132615,31.919,-815.153779,-815.145463,-815.144519,-815.18667,9
153160,O=S1(=O)CN2CC2CO1,5.5642,72.97,-0.25906,0.0337,0.29276,0.120814,30.178,-835.039088,-835.031346,-835.030402,-835.071402,9
153161,O=S1(=O)CN2CCC1C2,-4.2033,76.68,-0.23862,0.04959,0.28821,0.147013,30.027,-799.163327,-799.155939,-799.154995,-799.195188,9
153162,O=S1(=O)CN2CC(C2)N1,-4.5081,73.8,-0.23229,0.04918,0.28147,0.134656,29.977,-815.178839,-815.171424,-815.17048,-815.210702,9
153163,O=S1(=O)CN2CC(C2)O1,-4.874,70.4,-0.24587,0.03724,0.28311,0.121593,27.27,-835.06231,-835.055698,-835.054754,-835.093306,9
153164,O=S1(=O)Cn2cccc21,-3.5737,77.21,-0.24065,-0.00242,0.23823,0.099035,27.646,-796.758947,-796.751681,-796.750737,-796.791178,9
153165,O=S1(=O)CN2CC=CC21,-3.9445,78.42,-0.24201,-0.02134,0.22067,0.121337,29.568,-797.945642,-797.937877,-797.936932,-797.978398,9
153166,O=S1(=O)CN2CCCC21,-3.763,78.74,-0.24491,0.03929,0.2842,0.145693,30.942,-799.155587,-799.147556,-799.146611,-799.188484,9
153167,O=S1(=O)CN2C=NCC21,-1.4548,72.68,-0.25665,-0.01016,0.24649,0.110387,28.294,-814.008023,-814.00054,-813.999596,-814.040396,9
153168,O=S1(=O)Cn2nccc21,2.0364,72.84,-0.27776,-0.02205,0.25571,0.087584,26.364,-812.794716,-812.78766,-812.786716,-812.826774,9
153169,O=S1(=O)CN2[N][CH]CC21,-2.6555,73.17,-0.24758,-0.02004,0.22754,0.109498,28.65,-813.986824,-813.979326,-813.978382,-814.019125,9
153170,O=S1(=O)CN(C2CC2)C1,4.5557,80.67,-0.24884,0.03831,0.28715,0.142941,32.82,-799.115173,-799.106348,-799.105403,-799.150015,9
153171,O=S1(=O)CNC1C1CC1,-2.6983,79.16,-0.26683,0.03564,0.30247,0.144194,32.914,-799.124412,-799.115636,-799.114692,-799.158499,9
153172,O=S1(=O)CNC1C1CN1,-1.855,75.64,-0.25523,0.0259,0.28113,0.133001,31.861,-815.162936,-815.154304,-815.153359,-815.197027,9
153173,O=S1(=O)CNC1C1CO1,-2.7988,72.39,-0.26893,0.02993,0.29886,0.120283,31.108,-835.045054,-835.036621,-835.035676,-835.078623,9
153174,C#CCC1NCS1(=O)=O,2.0527,78.61,-0.26572,0.02294,0.28866,0.118839,33.697,-797.902275,-797.892989,-797.892045,-797.937215,9
153175,N#CCC1NCS1(=O)=O,-1.4141,73.44,-0.28339,0.00299,0.28638,0.108506,31.641,-814.00876,-813.999827,-813.998883,-814.043611,9
153176,O=S1(=O)CNC2CC1C2,4.9203,77.15,-0.24235,0.03953,0.28188,0.146064,31.092,-799.138011,-799.130329,-799.129385,-799.17009,9
153177,O=S1(=O)CNC2(CC2)C1,-4.9254,78.77,-0.24406,0.0421,0.28616,0.144207,32.831,-799.141553,-799.133175,-799.132231,-799.174939,9
153178,O=S1(=O)CNC2CC2C1,-4.4362,79.97,-0.24692,0.03755,0.28447,0.145307,32.05,-799.105615,-799.097579,-799.096635,-799.138102,9
153179,O=S1(=O)CNC2CC2N1,-3.6426,73.22,-0.22935,0.05149,0.28084,0.134468,31.384,-815.19213,-815.184287,-815.183342,-815.224372,9
153180,O=S1(=O)CNC2CC2O1,4.864,70.87,-0.25166,0.03571,0.28737,0.121415,30.379,-835.073226,-835.065514,-835.06457,-835.105629,9
153181,O=S1(=O)CNC2CCC21,4.2621,78.25,-0.24858,0.03905,0.28763,0.145627,31.329,-799.146417,-799.138479,-799.137535,-799.179071,9
153182,O=S1(=O)CNC2CNC21,4.7256,75.52,-0.2322,0.03537,0.26757,0.133888,30.93,-815.180132,-815.172153,-815.171209,-815.212931,9
153183,O=S1(=O)CNC2COC21,3.9147,71.56,-0.25345,0.01861,0.27206,0.121242,29.918,-835.058112,-835.050168,-835.049224,-835.091446,9
153184,O=S1(=O)CNCC12CC2,1.2866,78.72,-0.25271,0.04054,0.29325,0.14479,32.499,-799.140529,-799.132132,-799.131188,-799.17393,9
153185,O=S1(=O)CNCC12CN2,0.241,75.22,-0.25324,0.03328,0.28652,0.133423,31.675,-815.181072,-815.17282,-815.171876,-815.214248,9
153186,O=S1(=O)CNCC12CO2,1.2207,71.82,-0.24561,0.03095,0.27656,0.120732,31.067,-835.061282,-835.053,-835.052055,-835.095035,9
153187,C#CC1=CN=CS1(=O)=O,-1.0709,80.51,-0.2661,-0.11312,0.15298,0.072052,29.732,-795.512081,-795.503965,-795.503021,-795.54513,9
153188,C#CC1=CS(=O)(=O)C=N1,-3.2541,80.09,-0.27216,-0.11169,0.16047,0.07185,29.706,-795.509958,-795.501933,-795.500989,-795.542978,9
153189,C#CC1CS(=O)(=O)CN1,3.7902,78.33,-0.25197,0.00981,0.26178,0.120041,32.837,-797.920839,-797.912107,-797.911162,-797.955138,9
153190,C#CC1CNCS1(=O)=O,-0.3588,79.19,-0.24536,0.00648,0.25184,0.120308,32.874,-797.921249,-797.912479,-797.911535,-797.955335,9
153191,N#CC1=CN=CS1(=O)=O,-2.8393,73.0,-0.30401,-0.13777,0.16624,0.061756,27.628,-811.609239,-811.601478,-811.600533,-811.64214,9
153192,N#CC1=CS(=O)(=O)C=N1,-1.0708,72.71,-0.30824,-0.13568,0.17256,0.061448,27.68,-811.607786,-811.600113,-811.599169,-811.640617,9
153193,N#CC1CS(=O)(=O)CN1,-0.2427,73.02,-0.27157,-0.01286,0.25871,0.109706,30.817,-814.023663,-814.015287,-814.014343,-814.057758,9
153194,N#CC1CNCS1(=O)=O,3.0219,73.81,-0.2678,-0.0159,0.2519,0.110011,30.817,-814.024417,-814.016028,-814.015083,-814.058178,9
153195,O=S1(=O)CNCC2CC21,4.9667,79.56,-0.24114,0.03916,0.2803,0.145604,32.094,-799.106882,-799.098853,-799.097908,-799.139214,9
153196,O=S1(=O)CNCC2CN21,-5.0967,74.46,-0.24187,0.04737,0.28924,0.134133,30.972,-815.187254,-815.179349,-815.178405,-815.219969,9
153197,O=S1(=O)CNCC2NC21,-4.7211,74.48,-0.23608,0.04012,0.2762,0.134488,31.081,-815.186073,-815.178112,-815.177168,-815.218677,9
153198,O=S1(=O)CNCC2OC21,4.2113,70.88,-0.24623,0.04419,0.29042,0.12161,30.38,-835.06678,-835.058877,-835.057933,-835.099375,9
153199,C#CCN1CS(=O)(=O)C1,4.0134,78.67,-0.25467,0.00852,0.26319,0.11795,33.279,-797.888678,-797.879472,-797.878528,-797.924139,9
153200,O=S1(=O)CC=CCNC1,-4.57,80.01,-0.23971,-0.01542,0.22429,0.144533,33.216,-799.149324,-799.140706,-799.139761,-799.18258,9
153201,O=S1(=O)C=CCCNC1,-5.1154,80.72,-0.24067,-0.03361,0.20706,0.144821,33.137,-799.149083,-799.140485,-799.139541,-799.182449,9
153202,O=S1(=O)CNCC=CN1,-3.8969,76.53,-0.23736,-0.0031,0.23426,0.133425,32.683,-815.204674,-815.196211,-815.195267,-815.237713,9
153203,O=S1(=O)CNCCCN1,5.3037,77.58,-0.24107,0.0482,0.28927,0.157679,34.072,-816.413278,-816.404521,-816.403576,-816.446566,9
153204,O=S1(=O)CNCC=CO1,-4.7714,72.46,-0.25227,-0.01097,0.2413,0.120964,31.44,-835.085605,-835.077346,-835.076402,-835.118586,9
153205,O=S1(=O)CNCCCO1,5.1418,74.06,-0.24816,0.04479,0.29295,0.145511,32.722,-836.298324,-836.289825,-836.28888,-836.33146,9
153206,N#CCN1CS(=O)(=O)C1,-0.0115,73.21,-0.27526,-0.00942,0.26584,0.10791,31.438,-813.994985,-813.986233,-813.985288,-814.029369,9
153207,O=S1(=O)CNCCNC1,-4.6816,78.88,-0.22892,0.0433,0.27222,0.157281,34.248,-816.40253,-816.393638,-816.392694,-816.436026,9
153208,O=S1(=O)CNCC=NO1,5.4612,69.53,-0.26366,-0.04492,0.21874,0.108461,30.834,-851.094825,-851.086731,-851.085786,-851.127473,9
153209,O=S1(=O)CNCCOC1,-4.1594,75.59,-0.23741,0.04265,0.28006,0.144882,32.942,-836.279716,-836.271049,-836.270105,-836.313134,9
153210,O=S1(=O)CNCCON1,4.4231,72.48,-0.24541,0.03818,0.28359,0.132585,32.756,-852.283331,-852.274784,-852.27384,-852.316416,9
153211,C#CC1=NS(=O)(=O)C=N1,-3.4754,75.45,-0.30399,-0.12845,0.17554,0.060669,28.313,-811.573294,-811.565542,-811.564597,-811.606047,9
153212,C#C[C]1[N]CS(=O)(=O)N1,-3.3051,75.37,-0.27217,-0.05893,0.21324,0.084337,30.544,-812.789732,-812.781469,-812.780525,-812.823094,9
153213,N#CC1=NS(=O)(=O)C=N1,1.0306,68.22,-0.32926,-0.15508,0.17418,0.050042,26.5,-827.666806,-827.659365,-827.65842,-827.699377,9
153214,N#C[C]1[N]CS(=O)(=O)N1,0.7469,69.29,-0.29647,-0.08493,0.21154,0.073744,28.726,-828.886793,-828.878826,-828.877882,-828.920027,9
153215,O=S1(=O)CN=CN2CC21,-3.0844,72.68,-0.25324,-0.02629,0.22695,0.109803,29.058,-813.986935,-813.979391,-813.978447,-814.019057,9
153216,O=S1(=O)C=CNC=NC1,-6.0034,76.21,-0.24545,-0.04339,0.20206,0.110392,30.273,-814.018084,-814.010087,-814.009143,-814.050994,9
153217,O=S1(=O)CNC=NOC1,2.8345,70.58,-0.25473,-0.01964,0.23509,0.108308,31.019,-851.086619,-851.078263,-851.077319,-851.11991,9
153218,O=S1(=O)C=NN2CCC21,3.4939,73.67,-0.24626,-0.04736,0.1989,0.109521,28.746,-813.967913,-813.960363,-813.959419,-814.000545,9
153219,O=S1(=O)[CH][N]NC12CC2,3.3131,74.39,-0.24716,-0.04293,0.20423,0.10856,30.7,-813.968032,-813.959986,-813.959042,-814.001166,9
153220,C#CC1=NN=CS1(=O)=O,-1.028,75.61,-0.28236,-0.12667,0.15569,0.0593,29.249,-811.53256,-811.524432,-811.523488,-811.565723,9
153221,N#CC1=NN=CS1(=O)=O,-3.1633,68.71,-0.31074,-0.15355,0.15719,0.048737,27.371,-827.624889,-827.617076,-827.616132,-827.657911,9
153222,O=S1(=O)C=NNC2CC21,-5.3044,73.75,-0.24408,-0.03667,0.20741,0.109879,29.79,-813.966859,-813.959181,-813.958237,-813.999347,9
153223,O=S1(=O)C=CC=NNC1,-3.1304,78.54,-0.23317,-0.07173,0.16144,0.109773,30.551,-813.985652,-813.977586,-813.976641,-814.018658,9
153224,O=S1(=O)CNN=CCO1,3.3342,69.09,-0.24681,-0.03561,0.2112,0.109894,29.965,-851.121074,-851.113137,-851.112192,-851.153986,9
153225,O=S1(=O)CNN=COC1,2.31,70.44,-0.24256,-0.00393,0.23863,0.109061,30.558,-851.106527,-851.098317,-851.097372,-851.139725,9
153226,O=S1(=O)C=NOC12CC2,-1.7295,70.77,-0.27677,-0.059,0.21777,0.095258,29.756,-833.822903,-833.814933,-833.813989,-833.856874,9
153227,O=S1(=O)C=NOC2CC21,-2.7777,69.82,-0.2791,-0.05305,0.22605,0.096229,28.968,-833.813878,-833.806254,-833.80531,-833.846676,9
153228,O=S1(=O)COC1C1CC1,-2.215,76.51,-0.27464,0.01569,0.29033,0.131124,32.032,-819.000589,-818.991851,-818.990906,-819.034943,9
153229,O=S1(=O)COC1C1CN1,-1.1683,73.26,-0.25758,0.00708,0.26466,0.11995,31.003,-835.038867,-835.030309,-835.029365,-835.073134,9
153230,C#CCC1OCS1(=O)=O,1.6784,75.58,-0.27557,0.00792,0.28349,0.105891,32.697,-817.777428,-817.768254,-817.76731,-817.812447,9
153231,O=S1(=O)COC2CC1C2,4.2411,73.97,-0.26393,0.03382,0.29775,0.133318,30.159,-819.01695,-819.009412,-819.008468,-819.048919,9
153232,O=S1(=O)COC2(CC2)C1,4.1484,75.41,-0.27044,0.03519,0.30563,0.131509,31.902,-819.021426,-819.013161,-819.012217,-819.054851,9
153233,O=S1(=O)COC2CC2C1,-3.94,76.43,-0.24852,0.02452,0.27304,0.132309,31.473,-818.97818,-818.970158,-818.969213,-819.010753,9
153234,O=S1(=O)COC2CC2N1,-3.5487,70.1,-0.25311,0.04009,0.2932,0.121369,30.401,-835.061859,-835.054154,-835.05321,-835.094083,9
153235,O=S1(=O)COC2CCC21,3.6727,74.7,-0.26527,0.02957,0.29484,0.132967,30.341,-819.025794,-819.017955,-819.017011,-819.058614,9
153236,O=S1(=O)COC2CNC21,4.8348,71.09,-0.24375,0.03496,0.27871,0.121436,29.901,-835.062275,-835.054482,-835.053538,-835.094841,9
153237,O=S1(=O)COCC12CC2,-2.1219,75.29,-0.26987,0.03,0.29987,0.132245,31.576,-819.01816,-819.009872,-819.008928,-819.051508,9
153238,O=S1(=O)COCC12CN2,-0.8057,71.74,-0.26412,0.02216,0.28628,0.120825,30.729,-835.058079,-835.049909,-835.048964,-835.091387,9
153239,C#CC1CS(=O)(=O)CO1,-3.6558,75.28,-0.27349,-0.00381,0.26968,0.107032,31.95,-817.793357,-817.784756,-817.783812,-817.827388,9
153240,C#CC1COCS1(=O)=O,-0.956,75.55,-0.26412,-8e-05,0.26404,0.107414,31.927,-817.793712,-817.785082,-817.784138,-817.827608,9
153241,O=S1(=O)COCC2CC21,4.6443,74.7,-0.26202,0.03909,0.30111,0.133069,30.821,-819.020438,-819.012535,-819.01159,-819.053095,9
153242,O=S1(=O)COCC2CN21,-5.0735,71.32,-0.26408,0.03885,0.30293,0.121497,29.817,-835.061362,-835.053668,-835.052724,-835.09385,9
153243,O=S1(=O)COCC2NC21,-4.7196,71.88,-0.25973,0.03285,0.29258,0.121363,30.117,-835.056629,-835.048815,-835.047871,-835.089218,9
153244,O=S1(=O)C=CC=COC1,-4.2636,77.38,-0.24364,-0.06358,0.18006,0.109523,29.879,-817.830825,-817.823002,-817.822057,-817.863443,9
153245,O=S1(=O)CC=CCOC1,-4.8045,77.29,-0.25624,-0.01741,0.23883,0.132225,31.914,-819.03113,-819.022702,-819.021758,-819.064704,9
153246,O=S1(=O)C=CCCOC1,4.6312,77.17,-0.26379,-0.04172,0.22207,0.132331,31.902,-819.027197,-819.018821,-819.017877,-819.0604,9
153247,O=S1(=O)COC=CCN1,-4.2861,72.13,-0.26068,-0.0085,0.25218,0.121402,31.133,-835.082647,-835.074461,-835.073517,-835.115727,9
153248,O=S1(=O)COCC=CN1,-3.2774,73.1,-0.24669,-0.01759,0.2291,0.121031,31.423,-835.082984,-835.074748,-835.073804,-835.115903,9
153249,O=S1(=O)COCCCN1,4.8155,74.22,-0.26506,0.04395,0.30901,0.145113,32.826,-836.290523,-836.28194,-836.280996,-836.323881,9
153250,O=S1(=O)COCC=NN1,2.6103,69.96,-0.25848,-0.02327,0.23521,0.109184,30.318,-851.110646,-851.10271,-851.101765,-851.14311,9
153251,O=S1(=O)COCCNN1,3.8025,71.01,-0.25626,0.05223,0.30849,0.133321,32.454,-852.304636,-852.296115,-852.295171,-852.337835,9
153252,O=S1(=O)C=NN=COC1,1.408,67.92,-0.27795,-0.08425,0.1937,0.084224,28.807,-849.895829,-849.887968,-849.887024,-849.928653,9
153253,O=S1(=O)C=CC=NOC1,-2.5952,74.25,-0.26817,-0.0958,0.17237,0.096408,29.413,-833.830792,-833.822891,-833.821946,-833.863996,9
153254,O=S1(=O)CON=CCN1,-2.7408,68.96,-0.26341,-0.04302,0.22039,0.108284,30.911,-851.089986,-851.081841,-851.080897,-851.122723,9
153255,O=S1(=O)N2CC2C2CN21,5.6996,70.06,-0.28346,0.04527,0.32873,0.110367,28.178,-813.970426,-813.963393,-813.962449,-814.001884,9
153256,O=S1(=O)NC2C=CC1C2,4.6702,73.7,-0.2589,-0.02399,0.23491,0.123274,28.716,-797.957505,-797.950538,-797.949594,-797.988807,9
153257,O=S1(=O)C=CC2(CC2)N1,-5.0912,78.21,-0.25816,-0.02992,0.22824,0.121028,30.973,-797.946719,-797.938851,-797.937906,-797.979432,9
153258,O=S1(=O)C=CC2CC2N1,-5.3548,75.9,-0.25767,-0.03227,0.2254,0.12203,30.35,-797.945095,-797.937458,-797.936514,-797.977323,9
153259,O=S1(=O)NC2(CC2)CO1,5.3546,70.09,-0.28413,0.04268,0.32681,0.121176,30.506,-835.084923,-835.076961,-835.076017,-835.118188,9
153260,O=S1(=O)NC2CC2CO1,5.6008,69.63,-0.26963,0.04418,0.31381,0.121905,30.263,-835.083249,-835.075507,-835.074562,-835.115971,9
153261,O=S1(=O)NC2CCC1C2,4.7072,75.89,-0.26363,0.05043,0.31406,0.147312,30.118,-799.179981,-799.172638,-799.171694,-799.211811,9
153262,O=S1(=O)NC2CC(C2)N1,-5.1714,72.52,-0.25675,0.05643,0.31318,0.13518,30.034,-815.196197,-815.188875,-815.18793,-815.227945,9
153263,O=S1(=O)NC2CCC2N1,4.3137,72.05,-0.25863,0.0462,0.30483,0.134718,30.284,-815.20767,-815.200008,-815.199064,-815.24025,9
153264,O=S1(=O)NC2CC(C2)O1,5.6204,68.86,-0.27221,0.05009,0.3223,0.122803,28.873,-835.081459,-835.074418,-835.073474,-835.112876,9
153265,O=S1(=O)NC2CCC2O1,-4.3742,68.42,-0.2857,0.03417,0.31987,0.122425,29.089,-835.093515,-835.086162,-835.085218,-835.125659,9
153266,O=S1(=O)NC2C=CCC21,3.9551,74.86,-0.26379,-0.00443,0.25936,0.122325,29.326,-797.962456,-797.954948,-797.954004,-797.994994,9
153267,O=S1(=O)NC2CC=CC21,-4.3793,76.17,-0.25818,-0.01064,0.24754,0.122321,29.357,-797.964777,-797.95728,-797.956336,-797.997084,9
153268,O=S1(=O)NC2CCCC21,4.3538,77.1,-0.2615,0.04138,0.30288,0.146276,30.938,-799.170395,-799.162485,-799.161541,-799.20344,9
153269,O=S1(=O)NC2CCNC21,-4.9458,74.99,-0.23434,0.04029,0.27463,0.13435,30.815,-815.208483,-815.200377,-815.199433,-815.242067,9
153270,O=S1(=O)NC2C=COC21,3.613,67.93,-0.24942,-0.00666,0.24276,0.098126,27.961,-833.880376,-833.873088,-833.872144,-833.91267,9
153271,O=S1(=O)NC2CCOC21,-4.1022,70.61,-0.26198,0.03852,0.3005,0.122234,29.431,-835.092086,-835.084428,-835.083484,-835.124734,9
153272,O=S1(=O)NC2CNC1C2,4.0818,73.08,-0.24128,0.05659,0.29787,0.135853,29.638,-815.221433,-815.214111,-815.213166,-815.253262,9
153273,O=S1(=O)NC2CNCC21,-3.7116,73.46,-0.24379,0.03738,0.28117,0.135209,30.18,-815.206073,-815.198313,-815.197369,-815.238935,9
153274,O=S1(=O)Nc2c[nH]cc21,6.39,72.3,-0.23067,-0.00654,0.22413,0.088028,27.671,-812.800662,-812.793517,-812.792573,-812.832524,9
153275,O=S1(=O)NC2C=NOC21,2.0079,64.96,-0.27776,-0.04351,0.23425,0.085502,27.351,-849.895911,-849.888657,-849.887713,-849.928277,9
153276,O=S1(=O)NC2COC1C2,4.5056,69.78,-0.26477,0.04703,0.3118,0.122855,28.809,-835.093812,-835.0866,-835.085656,-835.125616,9
153277,O=S1(=O)Nc2cocc21,3.4611,68.17,-0.24911,-0.03161,0.2175,0.07534,26.361,-832.661677,-832.654788,-832.653844,-832.693378,9
153278,O=S1(=O)NC2COCC21,3.1702,70.21,-0.26498,0.03782,0.3028,0.122261,29.161,-835.088008,-835.080439,-835.079495,-835.120489,9
153279,O=S1(=O)Nc2conc21,2.189,65.06,-0.27201,-0.06381,0.2082,0.062783,25.642,-848.675098,-848.668267,-848.667323,-848.706809,9
153280,O=S1(=O)NCC1C1CC1,-3.1489,77.77,-0.26334,0.04504,0.30838,0.144519,32.638,-799.134253,-799.125607,-799.124663,-799.168228,9
153281,O=S1(=O)NCC1C1CN1,-1.1906,75.39,-0.25988,0.0335,0.29338,0.133072,31.823,-815.174471,-815.165822,-815.164878,-815.208859,9
153282,O=S1(=O)NCC1C1CO1,-3.0217,71.07,-0.26729,0.03468,0.30197,0.120372,30.908,-835.054585,-835.046151,-835.045207,-835.088567,9
153283,C#CCC1CNS1(=O)=O,-2.9634,77.08,-0.26971,0.02421,0.29392,0.119368,33.276,-797.915155,-797.906038,-797.905094,-797.949931,9
153284,N#CCC1CNS1(=O)=O,0.524,71.98,-0.28399,0.00356,0.28755,0.109009,31.242,-814.020933,-814.012166,-814.011222,-814.05559,9
153285,O=S1(=O)NCC1N1CC1,-2.9193,76.04,-0.25705,0.04326,0.30031,0.132149,31.884,-815.166527,-815.157871,-815.156927,-815.200868,9
153286,O=S1(=O)NCC2CC1C2,4.8359,76.76,-0.25398,0.05223,0.30621,0.146405,30.882,-799.15245,-799.144818,-799.143874,-799.184487,9
153287,O=S1(=O)NCC2CC1N2,4.541,72.87,-0.24769,0.04087,0.28856,0.135212,30.172,-815.194398,-815.186868,-815.185924,-815.226469,9
153288,O=S1(=O)NCC2CC1O2,-5.0501,69.63,-0.25484,0.0412,0.29604,0.122384,29.363,-835.071557,-835.064198,-835.063254,-835.103385,9
153289,O=S1(=O)NCC2(CC2)N1,-5.2489,73.67,-0.27063,0.05183,0.32246,0.133862,31.55,-815.201849,-815.193817,-815.192873,-815.234819,9
153290,O=S1(=O)NCC2CC2N1,-4.4969,73.06,-0.26221,0.05526,0.31747,0.134527,31.13,-815.197567,-815.189729,-815.188785,-815.230119,9
153291,O=S1(=O)NCC2(CC2)O1,-5.1288,70.28,-0.27687,0.03729,0.31416,0.120986,30.693,-835.084644,-835.076672,-835.075728,-835.118165,9
153292,O=S1(=O)NCC2CC2O1,-5.4407,69.35,-0.27889,0.04218,0.32107,0.122252,29.817,-835.083743,-835.076223,-835.075278,-835.116034,9
153293,O=S1(=O)NCC2CCC21,4.2235,76.56,-0.26239,0.05236,0.31475,0.146183,30.95,-799.159989,-799.15212,-799.151176,-799.192728,9
153294,O=S1(=O)NCC2CCN21,-4.6409,72.99,-0.25708,0.04475,0.30183,0.134801,30.018,-815.198425,-815.190745,-815.189801,-815.230927,9
153295,O=S1(=O)NCC2CNC21,4.9154,73.85,-0.2378,0.04805,0.28585,0.134565,30.586,-815.195831,-815.188003,-815.187059,-815.228318,9
153296,O=S1(=O)NCC2COC21,-4.2157,69.92,-0.26377,0.02594,0.28971,0.122265,29.333,-835.070893,-835.063213,-835.062268,-835.103725,9
153297,O=S1(=O)NCC2NCC21,4.5122,73.15,-0.24372,0.03701,0.28073,0.134922,30.246,-815.194118,-815.186363,-815.185419,-815.226849,9
153298,O=S1(=O)NCC2OCC21,2.6425,69.57,-0.27108,0.04697,0.31805,0.122155,29.319,-835.078976,-835.071371,-835.070427,-835.111387,9
153299,O=S1(=O)NCCC12CC2,-1.5933,77.7,-0.26031,0.05474,0.31505,0.145171,32.367,-799.154188,-799.145828,-799.144884,-799.187867,9
153300,O=S1(=O)NCCC12CN2,1.5487,73.9,-0.26464,0.05041,0.31505,0.133818,31.655,-815.19564,-815.187263,-815.186319,-815.229401,9
153301,O=S1(=O)NCCC12CO2,-2.1686,70.33,-0.27398,0.0414,0.31538,0.120942,30.875,-835.071548,-835.06322,-835.062276,-835.106062,9
153302,C#CC1=CC=NS1(=O)=O,2.625,80.35,-0.27646,-0.1166,0.15986,0.07284,29.141,-795.529052,-795.521185,-795.52024,-795.561765,9
153303,C#CC1C=CNS1(=O)=O,1.389,75.99,-0.24857,-0.0084,0.24017,0.095905,31.533,-796.72199,-796.713529,-796.712585,-796.756131,9
153304,C#CC1C=CS(=O)(=O)N1,4.704,75.58,-0.27694,-0.03806,0.23888,0.096388,31.088,-796.717182,-796.708915,-796.707971,-796.750753,9
153305,C#CC1=CCNS1(=O)=O,-0.0181,80.01,-0.26318,-0.05675,0.20643,0.096629,31.215,-796.727572,-796.719184,-796.71824,-796.760999,9
153306,C#CC1=CS(=O)(=O)NC1,-5.1421,80.93,-0.26862,-0.06569,0.20293,0.096681,31.188,-796.728942,-796.720607,-796.719663,-796.762379,9
153307,C#CC1CCNS1(=O)=O,0.2752,77.66,-0.26296,0.01371,0.27667,0.120405,32.792,-797.928962,-797.920201,-797.919257,-797.962802,9
153308,N#CC1=CC=NS1(=O)=O,-1.2093,72.82,-0.31311,-0.14217,0.17094,0.062443,27.143,-811.624538,-811.617009,-811.616065,-811.657092,9
153309,N#CC1C=CNS1(=O)=O,-1.6514,70.52,-0.26784,-0.0313,0.23654,0.085559,29.502,-812.824568,-812.816495,-812.815551,-812.858207,9
153310,N#CC1C=CS(=O)(=O)N1,0.6974,70.32,-0.29107,-0.0578,0.23327,0.08575,29.324,-812.818398,-812.810376,-812.809432,-812.852135,9
153311,N#CC1=CCNS1(=O)=O,-3.6322,73.49,-0.29493,-0.08282,0.21211,0.086296,29.132,-812.826819,-812.818799,-812.817855,-812.860045,9
153312,N#CC1=CS(=O)(=O)NC1,0.9804,74.24,-0.29618,-0.09112,0.20506,0.086305,29.157,-812.828465,-812.820483,-812.819539,-812.8617,9
153313,N#CC1CCNS1(=O)=O,2.0317,72.53,-0.30017,-0.01388,0.28629,0.110214,30.52,-814.033135,-814.02489,-814.023946,-814.066752,9
153314,O=S1(=O)NC=CC2CC21,-3.6191,75.73,-0.23005,0.00114,0.23119,0.121949,30.561,-797.952199,-797.944528,-797.943584,-797.984341,9
153315,O=S1(=O)NCCC2CC21,-4.5576,77.0,-0.26446,0.04578,0.31024,0.146134,31.643,-799.154364,-799.146488,-799.145544,-799.186716,9
153316,O=S1(=O)NC=CC2CN21,4.1377,72.18,-0.23671,-0.00657,0.23014,0.109863,29.932,-813.991336,-813.983689,-813.982745,-814.023552,9
153317,O=S1(=O)NCCC2CN21,5.0797,73.37,-0.2717,0.05293,0.32463,0.134677,30.588,-815.195085,-815.187351,-815.186406,-815.227403,9
153318,O=S1(=O)NC=CC2NC21,-3.8048,73.05,-0.23396,-0.00584,0.22812,0.110062,30.05,-813.986844,-813.979118,-813.978174,-814.019324,9
153319,O=S1(=O)NCCC2NC21,-4.8225,74.16,-0.25859,0.04105,0.29964,0.13444,30.984,-815.193974,-815.186139,-815.185195,-815.226399,9
153320,O=S1(=O)NC=CC2OC21,-3.1498,69.33,-0.24425,-0.02025,0.224,0.097094,29.485,-833.868663,-833.860891,-833.859947,-833.901377,9
153321,O=S1(=O)NCCC2OC21,-4.2199,69.78,-0.27432,0.03639,0.31071,0.1216,30.469,-835.069619,-835.06174,-835.060796,-835.102164,9
153322,O=S1(=O)C=CCC=CN1,-4.4054,78.36,-0.24687,-0.02398,0.22289,0.12099,31.498,-797.953954,-797.945624,-797.94468,-797.988271,9
153323,O=S1(=O)C=CC=CCN1,5.0621,80.33,-0.2533,-0.06847,0.18483,0.122152,30.822,-797.96098,-797.953034,-797.95209,-797.993807,9
153324,O=S1(=O)C=CCCCN1,5.0563,79.32,-0.26335,-0.0341,0.22925,0.145542,32.693,-799.165324,-799.15697,-799.156026,-799.198348,9
153325,O=S1(=O)NC=CC=CN1,2.1139,75.53,-0.19799,-0.03231,0.16568,0.109067,29.747,-814.019201,-814.011332,-814.010388,-814.052888,9
153326,O=S1(=O)NCC=CCN1,5.6699,74.21,-0.24966,-0.01297,0.23669,0.134371,31.902,-815.215218,-815.207068,-815.206123,-815.247997,9
153327,O=S1(=O)NC=CCCN1,-3.1925,75.49,-0.23308,0.00263,0.23571,0.133848,32.456,-815.216897,-815.208513,-815.207569,-815.249942,9
153328,O=S1(=O)NCCCCN1,-5.9548,76.48,-0.24756,0.05751,0.30507,0.158014,33.657,-816.42733,-816.418791,-816.417847,-816.460443,9
153329,O=S1(=O)NC=CCCO1,4.0931,71.93,-0.24163,-0.00447,0.23716,0.121754,31.1,-835.103724,-835.095654,-835.09471,-835.136464,9
153330,O=S1(=O)NCC=CCO1,-4.1429,71.39,-0.26459,-0.00228,0.26231,0.121573,30.932,-835.095196,-835.087097,-835.086153,-835.12808,9
153331,O=S1(=O)NCCCCO1,-5.3399,72.71,-0.27146,0.04976,0.32122,0.146087,32.111,-836.308555,-836.30024,-836.299296,-836.341823,9
153332,O=S1(=O)NC=CC=NO1,3.5419,68.9,-0.25245,-0.06606,0.18639,0.085408,28.905,-849.914194,-849.90664,-849.905696,-849.946358,9
153333,O=S1(=O)NCCC=NO1,-5.0005,68.59,-0.27845,-0.04404,0.23441,0.109051,30.287,-851.107785,-851.099937,-851.098993,-851.140187,9
153334,O=S1(=O)NCCCON1,-5.0934,71.32,-0.26946,0.05126,0.32072,0.133409,32.104,-852.298907,-852.290643,-852.289699,-852.331874,9
153335,C#CC1=NS(=O)(=O)N=C1,6.2497,75.01,-0.30953,-0.13351,0.17602,0.061151,28.095,-811.583308,-811.575682,-811.574738,-811.615854,9
153336,C#CC1CNS(=O)(=O)N1,-4.781,73.2,-0.27803,0.00474,0.28277,0.109239,31.801,-813.976396,-813.967968,-813.967024,-814.010122,9
153337,N#CC1=NS(=O)(=O)N=C1,1.8006,68.15,-0.34608,-0.16018,0.1859,0.050499,26.308,-827.67646,-827.669132,-827.668188,-827.708846,9
153338,N#CC1CNS(=O)(=O)N1,-1.2456,68.08,-0.29834,-0.01811,0.28023,0.098753,29.892,-830.078231,-830.070115,-830.069171,-830.111863,9
153339,O=S1(=O)NCCN2CC21,-5.288,76.38,-0.24667,0.03741,0.28408,0.133454,31.212,-815.157892,-815.149983,-815.149039,-815.190226,9
153340,O=S1(=O)C=CNC=CN1,-5.7711,76.07,-0.2046,-0.02062,0.18398,0.110218,31.348,-814.013373,-814.00527,-814.004326,-814.04612,9
153341,O=S1(=O)C=CNCCN1,7.04,77.63,-0.22597,-0.00523,0.22074,0.134651,32.217,-815.21456,-815.206248,-815.205304,-815.2476810000001,9
153342,C#CC1COS(=O)(=O)N1,5.4568,69.52,-0.2933,-0.00443,0.28887,0.096676,30.647,-833.858648,-833.8503,-833.849356,-833.89314,9
153343,C#CC1CNS(=O)(=O)O1,4.959,68.42,-0.2925,-0.00517,0.28733,0.09676,30.522,-833.858964,-833.850756,-833.849812,-833.892858,9
153344,O=S1(=O)C=COC=CN1,3.5032,71.22,-0.2315,-0.02893,0.20257,0.097329,30.005,-833.876253,-833.868346,-833.867402,-833.909008,9
153345,O=S1(=O)C=COCCN1,4.0941,73.14,-0.25637,-0.02099,0.23538,0.121344,31.261,-835.081837,-835.073621,-835.072677,-835.115026,9
153346,O=S1(=O)N=COC=CN1,4.4332,67.0,-0.24602,-0.04748,0.19854,0.086103,28.699,-849.944378,-849.936742,-849.935798,-849.976885,9
153347,O=S1(=O)C=NOCCN1,-2.2255,69.55,-0.26297,-0.06068,0.20229,0.108166,31.049,-851.084502,-851.076266,-851.075322,-851.117375,9
153348,O=S1(=O)N=CN2CCC21,-6.4516,72.41,-0.26353,-0.03538,0.22815,0.110924,28.016,-814.009301,-814.001938,-814.000994,-814.041654,9
153349,O=S1(=O)NC=NC12CC2,0.0876,73.41,-0.24821,-0.00716,0.24105,0.108485,28.929,-814.012574,-814.005001,-814.004056,-814.04497,9
153350,C#CC1=NC=NS1(=O)=O,2.8163,75.28,-0.29808,-0.13294,0.16514,0.060988,28.212,-811.577424,-811.569622,-811.568678,-811.610209,9
153351,C#CC1[N][CH]NS1(=O)=O,-0.6749,72.57,-0.27284,-0.02061,0.25223,0.084267,30.548,-812.780683,-812.77236,-812.771415,-812.814289,9
153352,N#CC1=NC=NS1(=O)=O,1.293,68.22,-0.32912,-0.16055,0.16857,0.050345,26.416,-827.668346,-827.660849,-827.659905,-827.700974,9
153353,N#CC1[N][CH]NS1(=O)=O,-4.0167,67.19,-0.29542,-0.04028,0.25514,0.073825,28.589,-828.881329,-828.873342,-828.872398,-828.914787,9
153354,O=S1(=O)NC=NC2CC21,2.3098,72.06,-0.25339,-0.01308,0.24031,0.110155,29.646,-814.008396,-814.00071,-813.999766,-814.040978,9
153355,O=S1(=O)C=CCN=CN1,-1.7115,73.57,-0.25894,-0.04791,0.21103,0.109827,30.49,-814.011026,-814.00306,-814.002116,-814.043587,9
153356,O=S1(=O)NC=NCCO1,2.4113,68.33,-0.2684,-0.02238,0.24602,0.110227,29.807,-851.156951,-851.149104,-851.14816,-851.189653,9
153357,O=S1(=O)C=CC2CN2N1,-4.3483,75.07,-0.23806,-0.04283,0.19523,0.108687,30.14,-813.904409,-813.896689,-813.895745,-813.936867,9
153358,O=S1(=O)NN2CC2CO1,5.7923,69.03,-0.27435,0.02401,0.29836,0.109154,29.443,-851.051767,-851.044301,-851.043357,-851.083725,9
153359,O=S1(=O)NNC2CC1C2,4.8645,73.29,-0.2553,0.04805,0.30335,0.135042,30.153,-815.170098,-815.162746,-815.161802,-815.20178,9
153360,O=S1(=O)NNC2CC2O1,-5.623,66.86,-0.2677,0.03603,0.30373,0.110162,29.398,-851.094865,-851.087475,-851.086531,-851.12693,9
153361,O=S1(=O)NNC2CCC21,4.8848,74.3,-0.25507,0.03451,0.28958,0.134335,30.394,-815.168343,-815.160708,-815.159764,-815.200625,9
153362,O=S1(=O)NNC2COC21,4.6159,67.75,-0.26215,0.01729,0.27944,0.110084,28.921,-851.079241,-851.071702,-851.070758,-851.11172,9
153363,O=S1(=O)NNCC12CC2,-3.3377,74.47,-0.26352,0.03824,0.30176,0.133729,31.714,-815.170887,-815.162675,-815.16173,-815.204285,9
153364,O=S1(=O)NNCC12CO2,-2.5729,67.47,-0.26258,0.03168,0.29426,0.109387,30.284,-851.086731,-851.078663,-851.077719,-851.12009,9
153365,C#CC1[CH][N]NS1(=O)=O,-1.9517,72.55,-0.26922,-0.03987,0.22935,0.084037,30.564,-812.751577,-812.743346,-812.742402,-812.784806,9
153366,C#CC1CNNS1(=O)=O,2.0526,74.9,-0.26093,0.00091,0.26184,0.108947,32.032,-813.946665,-813.938139,-813.937195,-813.980419,9
153367,N#CC1[CH][N]NS1(=O)=O,-1.696,67.66,-0.29143,-0.05956,0.23187,0.073553,28.577,-828.853271,-828.845364,-828.844419,-828.886401,9
153368,N#CC1CNNS1(=O)=O,1.2688,69.63,-0.28601,-0.02158,0.26443,0.098605,29.987,-830.049013,-830.040864,-830.03992,-830.082476,9
153369,O=S1(=O)NN=CC2CC21,-3.8123,72.38,-0.25431,-0.02995,0.22436,0.110185,29.315,-813.979524,-813.972096,-813.971152,-814.0115,9
153370,O=S1(=O)NNCC2CC21,-4.7968,74.75,-0.23379,0.04117,0.27496,0.134185,31.242,-815.162429,-815.154604,-815.15366,-815.194701,9
153371,O=S1(=O)NN=CC2OC21,-3.1051,65.79,-0.26482,-0.05542,0.2094,0.085563,28.075,-849.894463,-849.887107,-849.886163,-849.926501,9
153372,O=S1(=O)NNCC2OC21,-5.1416,67.65,-0.26901,0.03848,0.30749,0.109888,29.506,-851.087411,-851.079873,-851.078929,-851.119485,9
153373,O=S1(=O)C=CC[CH][N]N1,-4.6637,74.97,-0.25784,-0.03893,0.21891,0.109457,30.228,-813.981638,-813.973713,-813.972769,-814.014429,9
153374,O=S1(=O)C=CCCNN1,4.6289,77.14,-0.23072,-0.03094,0.19978,0.133251,32.523,-815.169008,-815.16057,-815.159625,-815.202556,9
153375,O=S1(=O)NN=CCCO1,-4.2989,68.7,-0.2601,-0.03444,0.22566,0.110114,29.722,-851.130627,-851.122897,-851.121953,-851.163029,9
153376,O=S1(=O)NNCCCO1,-5.2255,70.54,-0.24132,0.04613,0.28745,0.133038,32.773,-852.316615,-852.30806,-852.307116,-852.349698,9
153377,O=S1(=O)C=COC=NN1,-3.2084,67.59,-0.24945,-0.04902,0.20043,0.085637,28.739,-849.910114,-849.902429,-849.901485,-849.942792,9
153378,O=S1(=O)NOC2CC1C2,4.7591,70.44,-0.27592,0.02375,0.29967,0.121404,29.582,-835.020893,-835.013604,-835.01266,-835.052546,9
153379,O=S1(=O)NOC2CC2N1,-3.4207,67.18,-0.26107,0.03101,0.29208,0.109482,29.821,-851.065128,-851.057625,-851.05668,-851.097152,9
153380,O=S1(=O)NOC2CCC21,4.2797,71.12,-0.28731,0.01685,0.30416,0.121163,29.68,-835.030521,-835.022913,-835.021969,-835.063019,9
153381,O=S1(=O)NOC2CNC21,4.841,68.49,-0.25107,0.01515,0.26622,0.109458,29.315,-851.063247,-851.055658,-851.054714,-851.095612,9
153382,O=S1(=O)NOCC12CC2,-2.8366,71.94,-0.25636,0.01443,0.27079,0.12025,31.193,-835.020053,-835.011897,-835.010952,-835.053169,9
153383,O=S1(=O)NOCC12CN2,1.6377,68.66,-0.25966,0.00685,0.26651,0.108817,30.377,-851.059376,-851.051351,-851.050407,-851.092366,9
153384,C#CC1CONS1(=O)=O,-1.5512,72.15,-0.26141,-0.00643,0.25498,0.095505,31.471,-833.795007,-833.786527,-833.785583,-833.828643,9
153385,O=S1(=O)NOCC2CC21,-4.3004,71.55,-0.26483,0.03484,0.29967,0.121164,30.373,-835.026704,-835.01901,-835.018065,-835.058939,9
153386,O=S1(=O)NOCC2CN21,-4.8155,68.11,-0.27133,0.03242,0.30375,0.109493,29.414,-851.065798,-851.058297,-851.057353,-851.097854,9
153387,O=S1(=O)NOCC2NC21,-4.4059,68.76,-0.26248,0.03109,0.29357,0.109492,29.654,-851.062472,-851.054876,-851.053932,-851.094644,9
153388,O=S1(=O)C=CCCON1,4.185,73.95,-0.26468,-0.04103,0.22365,0.120424,31.457,-835.034009,-835.025822,-835.024878,-835.066975,9
153389,O=S1(=O)NC=CCON1,3.6855,69.67,-0.2514,-0.02269,0.22871,0.10895,30.988,-851.085151,-851.07712,-851.076176,-851.117785,9
153390,O=S1(=O)C=CN=CON1,2.1827,69.59,-0.2556,-0.06863,0.18697,0.085373,28.731,-849.890532,-849.882954,-849.88201,-849.922758,9
153391,O=S1(=O)OC2C=CC1C2,-5.2315,70.09,-0.27375,-0.03671,0.23704,0.110782,27.77,-817.844084,-817.837282,-817.836338,-817.87528,9
153392,O=S1(=O)C=CC2(CC2)O1,-4.9369,75.19,-0.26381,-0.03829,0.22552,0.108144,30.146,-817.832089,-817.82426,-817.823316,-817.865219,9
153393,O=S1(=O)C=CC2CC2O1,-5.0899,72.63,-0.27558,-0.04173,0.23385,0.109373,29.201,-817.827821,-817.820417,-817.819473,-817.859824,9
153394,O=S1(=O)OC2CCC1C2,5.3528,72.24,-0.28184,0.05126,0.3331,0.134868,29.109,-819.067786,-819.060618,-819.059674,-819.099464,9
153395,O=S1(=O)OC2C=CCC21,4.9398,70.91,-0.28256,-0.02044,0.26212,0.110317,28.047,-817.851113,-817.843885,-817.842941,-817.883237,9
153396,O=S1(=O)OC2CC=CC21,-5.0273,72.22,-0.27304,-0.02116,0.25188,0.110167,28.111,-817.852467,-817.845186,-817.844241,-817.884697,9
153397,O=S1(=O)OC2CCCC21,-5.115,72.98,-0.28959,0.02513,0.31472,0.134202,29.652,-819.058587,-819.05093,-819.049985,-819.091402,9
153398,O=S1(=O)OC2CCNC21,-5.8317,71.22,-0.24474,0.02421,0.26895,0.122094,29.779,-835.09759,-835.089633,-835.088689,-835.130863,9
153399,O=S1(=O)OC2CNC1C2,4.6513,69.45,-0.24894,0.05061,0.29955,0.123358,28.67,-835.108498,-835.10134,-835.100396,-835.140191,9
153400,O=S1(=O)OC2CNCC21,-4.5143,69.42,-0.25539,0.02361,0.279,0.123103,28.903,-835.093527,-835.086009,-835.085065,-835.126226,9
153401,O=S1(=O)Oc2c[nH]cc21,-6.5619,68.09,-0.23782,-0.01271,0.22511,0.07546,26.916,-832.678513,-832.67145,-832.670506,-832.710365,9
153402,O=S1(=O)Oc2c[nH]nc21,5.5793,64.61,-0.25907,-0.03862,0.22045,0.063591,25.795,-848.707733,-848.700818,-848.699874,-848.739506,9
153403,O=S1(=O)OC2C=NNC21,3.5804,64.96,-0.25459,-0.0435,0.21109,0.086181,27.432,-849.924328,-849.917028,-849.916084,-849.956708,9
153404,O=S1(=O)OCC1C1CC1,4.648,73.98,-0.29053,0.02425,0.31478,0.13226,31.483,-819.020194,-819.011671,-819.010727,-819.054516,9
153405,O=S1(=O)OCC1C1CN1,-3.1012,71.5,-0.26978,0.01416,0.28394,0.120948,30.591,-835.060296,-835.051871,-835.050927,-835.09454,9
153406,C#CCC1COS1(=O)=O,4.4497,73.08,-0.28839,0.0108,0.29919,0.107169,32.039,-817.800736,-817.791791,-817.790847,-817.835672,9
153407,O=S1(=O)OCC1N1CC1,-4.8697,72.19,-0.27044,0.02116,0.2916,0.11994,30.678,-835.052338,-835.043837,-835.042893,-835.08696,9
153408,O=S1(=O)OCC2CC1C2,5.6048,73.01,-0.29004,0.04665,0.33669,0.134414,29.428,-819.038954,-819.031656,-819.030712,-819.070756,9
153409,O=S1(=O)OCC2CC1N2,4.8146,69.68,-0.25892,0.03994,0.29886,0.122808,28.912,-835.078697,-835.071397,-835.070453,-835.110621,9
153410,O=S1(=O)OCC2CCC21,5.1768,72.75,-0.29445,0.04406,0.33851,0.133873,29.801,-819.045894,-819.038219,-819.037275,-819.078654,9
153411,O=S1(=O)OCC2CCN21,-5.4648,68.83,-0.27822,0.03756,0.31578,0.122648,28.681,-835.086404,-835.078959,-835.078015,-835.118886,9
153412,O=S1(=O)OCC2CNC21,6.016,70.35,-0.25356,0.03532,0.28888,0.122349,29.364,-835.077603,-835.069943,-835.068999,-835.110329,9
153413,O=S1(=O)OCC2NCC21,5.4894,69.6,-0.25297,0.04179,0.29476,0.12251,29.103,-835.083365,-835.075846,-835.074902,-835.115776,9
153414,O=S1(=O)OCCC12CC2,-3.4448,73.76,-0.29099,0.04643,0.33742,0.13282,31.264,-819.039569,-819.031408,-819.030464,-819.07312,9
153415,O=S1(=O)OCCC12CN2,2.7312,70.42,-0.27551,0.04149,0.317,0.121422,30.434,-835.080529,-835.072415,-835.07147,-835.114375,9
153416,C#CC1C=COS1(=O)=O,2.4815,71.74,-0.2666,-0.01375,0.25285,0.083588,30.376,-816.603448,-816.595228,-816.594284,-816.63704,9
153417,C#CC1C=CS(=O)(=O)O1,4.1509,72.11,-0.29097,-0.04651,0.24446,0.083729,30.049,-816.60053,-816.592399,-816.591454,-816.634347,9
153418,C#CC1=CCOS1(=O)=O,1.2645,76.37,-0.27151,-0.06555,0.20596,0.083901,30.181,-816.611576,-816.603245,-816.6023,-816.645673,9
153419,C#CC1=CS(=O)(=O)OC1,-5.8571,77.36,-0.27725,-0.07416,0.20309,0.08397,30.147,-816.612965,-816.604677,-816.603733,-816.647156,9
153420,C#CC1CCOS1(=O)=O,-1.5745,74.0,-0.28019,0.00233,0.28252,0.108074,31.542,-817.813661,-817.805185,-817.804241,-817.847502,9
153421,O=S1(=O)OC=CC2CC21,-4.822,71.58,-0.2585,-0.00989,0.24861,0.109706,29.115,-817.834036,-817.826679,-817.825734,-817.865946,9
153422,O=S1(=O)OCCC2CC21,-5.4862,73.26,-0.29708,0.0406,0.33768,0.133916,30.433,-819.041228,-819.033602,-819.032657,-819.07338,9
153423,O=S1(=O)OCCC2CN21,-5.8886,69.62,-0.28211,0.04649,0.3286,0.122345,29.422,-835.080794,-835.073278,-835.072334,-835.11301,9
153424,O=S1(=O)OC=CC2NC21,-4.9116,68.82,-0.26549,-0.01786,0.24763,0.097927,28.478,-833.867939,-833.860611,-833.859666,-833.900001,9
153425,O=S1(=O)OCCC2NC21,-5.6674,70.38,-0.27758,0.03608,0.31366,0.12227,29.709,-835.081049,-835.073506,-835.072562,-835.113193,9
153426,O=S1(=O)C=CCC=CO1,-4.4577,73.14,-0.25544,-0.0487,0.20674,0.109035,30.123,-817.836973,-817.82915,-817.828206,-817.869405,9
153427,O=S1(=O)C=CC=CCO1,-4.8225,76.61,-0.25904,-0.07357,0.18547,0.109614,29.64,-817.844058,-817.836367,-817.835423,-817.876566,9
153428,O=S1(=O)C=CCCCO1,5.1534,75.62,-0.28258,-0.04157,0.24101,0.133176,31.469,-819.049755,-819.041648,-819.040704,-819.082549,9
153429,O=S1(=O)OCCN2CC21,-4.553,70.37,-0.25995,0.02877,0.28872,0.121774,29.725,-835.06939,-835.061847,-835.060903,-835.101469,9
153430,O=S1(=O)C=CNCCO1,-7.0545,74.11,-0.23171,-0.0094,0.22231,0.122257,31.089,-835.099444,-835.091321,-835.090377,-835.132498,9
153431,O=S1(=O)C=NN=CCO1,3.0425,66.99,-0.28683,-0.08768,0.19915,0.085123,28.312,-849.907305,-849.899771,-849.898827,-849.939479,9
153432,O=S1(=O)C=NNCCO1,-5.5118,70.9,-0.25314,-0.0455,0.20764,0.110157,29.98,-851.121514,-851.113632,-851.112687,-851.154257,9
153433,O=S1(=O)O[CH][N]N2CC21,-3.0368,67.44,-0.25922,-0.01921,0.24001,0.084866,27.972,-849.867064,-849.859757,-849.858813,-849.898952,9
153434,O=S1(=O)C=CNN=CO1,-4.5659,68.78,-0.24,-0.04306,0.19694,0.086126,28.838,-849.930297,-849.92268,-849.921736,-849.962726,9
153435,C#CC1C=NOS1(=O)=O,4.0174,68.74,-0.29,-0.05546,0.23454,0.071037,29.71,-832.615038,-832.606899,-832.605955,-832.648403,9
153436,O=S1(=O)ON=CC2CC21,-5.4033,68.61,-0.28567,-0.04656,0.23911,0.097031,28.53,-833.841794,-833.834508,-833.833563,-833.873635,9
153437,O=S1(=O)ON=CC2CN21,5.6789,65.17,-0.29211,-0.05743,0.23468,0.085185,27.616,-849.87862,-849.871501,-849.870557,-849.91033,9
153438,O=S1(=O)ON=CC2NC21,-5.4677,65.72,-0.2904,-0.05555,0.23485,0.085195,27.94,-849.873115,-849.865855,-849.864911,-849.905043,9
153439,O=S1(=O)C=CC[CH][N]O1,5.8393,71.28,-0.28926,-0.05439,0.23487,0.096463,29.453,-833.847729,-833.839995,-833.839051,-833.880214,9
153440,O=S1(=O)ON=CN2CC21,-4.1437,65.21,-0.283,-0.05091,0.23209,0.084934,27.847,-849.872164,-849.864892,-849.863947,-849.904049,9
153441,O=S1(=O)C=CNC=NO1,-6.7142,68.71,-0.2529,-0.05131,0.20159,0.08589,28.886,-849.909669,-849.902082,-849.901138,-849.942039,9
153442,O=S(=O)(C1CC1)C1CC1,-0.0003,82.64,-0.27802,0.05249,0.33051,0.154664,34.474,-783.076261,-783.067046,-783.066102,-783.110989,9
153443,O=S(=O)(C1CC1)C1CN1,1.1129,79.77,-0.26687,0.04198,0.30885,0.143485,33.457,-799.115946,-799.106913,-799.105969,-799.150464,9
153444,O=S(=O)(C1CC1)C1CO1,1.7096,76.27,-0.27792,0.02852,0.30644,0.130313,32.894,-818.988417,-818.979373,-818.978429,-819.023163,9
153445,O=S(=O)(C1CC1)N1CC1,0.2596,79.27,-0.27085,0.05916,0.33001,0.143089,33.431,-799.118788,-799.109782,-799.108838,-799.153298,9
153446,O=S(=O)(C1CN1)C1CN1,0.0006,76.38,-0.27056,0.03213,0.30269,0.132191,32.5,-815.153794,-815.14489,-815.143946,-815.188255,9
153447,O=S(=O)(C1CN1)C1CO1,-0.6724,72.92,-0.27185,0.0185,0.29035,0.119115,31.908,-835.029671,-835.020784,-835.01984,-835.064294,9
153448,O=S(=O)(C1CN1)N1CC1,0.8797,75.97,-0.26891,0.04585,0.31476,0.131908,32.433,-815.156806,-815.147934,-815.14699,-815.191323,9
153449,O=S(=O)(C1CO1)N1CC1,-0.1899,72.34,-0.27853,0.0236,0.30213,0.118868,31.903,-835.027759,-835.018925,-835.01798,-835.062186,9
153450,C#CS(=O)(=O)CC1CC1,2.5028,82.05,-0.28545,-0.02231,0.26314,0.129517,35.024,-781.836089,-781.826441,-781.825497,-781.871641,9
153451,N#CS(=O)(=O)CC1CC1,4.2843,77.15,-0.30558,-0.04184,0.26374,0.118635,33.472,-797.93394,-797.924489,-797.923545,-797.969496,9
153452,C#CS(=O)(=O)CC1CN1,1.8215,78.69,-0.25816,-0.0288,0.22936,0.118382,33.952,-797.874719,-797.865287,-797.864342,-797.909965,9
153453,N#CS(=O)(=O)CC1CN1,3.5331,73.89,-0.27231,-0.04889,0.22342,0.10752,32.405,-813.97094,-813.961726,-813.960782,-814.006027,9
153454,C#CS(=O)(=O)CC1CO1,1.9337,75.44,-0.28714,-0.02868,0.25846,0.105347,33.303,-817.753384,-817.743952,-817.743008,-817.788894,9
153455,C#CS(=O)(=O)C1CCC1,-1.651,82.45,-0.29124,-0.02307,0.26817,0.130467,33.982,-781.840535,-781.831181,-781.830237,-781.875685,9
153456,C#CS(=O)(=O)C1CCN1,0.7313,78.95,-0.24456,-0.02824,0.21632,0.119096,33.343,-797.879964,-797.870746,-797.869801,-797.914913,9
153457,C#CS(=O)(=O)C1CCO1,1.7911,75.51,-0.2691,-0.02963,0.23947,0.106501,32.316,-817.757746,-817.748617,-817.747673,-817.792633,9
153458,C#CS(=O)(=O)C1CNC1,-1.2496,78.41,-0.23836,-0.02526,0.2131,0.119145,33.149,-797.873123,-797.863868,-797.862924,-797.908151,9
153459,C#CS(=O)(=O)C1COC1,-0.623,74.66,-0.26883,-0.03457,0.23426,0.106651,32.098,-817.753077,-817.743949,-817.743004,-817.788266,9
153460,C#CCS(=O)(=O)C1CC1,1.6569,83.41,-0.26915,0.01116,0.28031,0.129092,35.311,-781.84993,-781.84022,-781.839275,-781.885428,9
153461,C#CCS(=O)(=O)C1CN1,-0.3262,79.81,-0.27269,0.00419,0.27688,0.117909,34.294,-797.887917,-797.878356,-797.877412,-797.923337,9
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153463,C#CC=CS(=O)(=O)C#C,2.3804,89.36,-0.27402,-0.08212,0.1919,0.081155,33.853,-779.406493,-779.396973,-779.396028,-779.441563,9
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153665,S=C1NC=CCN=CN1,-2.3255,94.97,-0.21979,-0.05335,0.16644,0.125522,29.849,-757.055494,-757.04754,-757.046595,-757.088823,9
153666,S=C1NC=NC=CCN1,-3.0491,100.09,-0.21282,-0.05496,0.15786,0.125326,25.819,-757.043058,-757.036453,-757.035509,-757.074903,9
153667,S=C1NC=NCCCN1,-3.8022,97.74,-0.20936,-0.03213,0.17723,0.14891,31.811,-758.255355,-758.246701,-758.245757,-758.290248,9
153668,S=C1NCC(C2CC2)N1,4.8162,93.05,-0.20048,0.00576,0.20624,0.159783,32.654,-742.203669,-742.19503,-742.194086,-742.237937,9
153669,S=C1NCCN1C1CC1,0.1279,94.14,-0.19664,0.00311,0.19975,0.159518,32.142,-742.198321,-742.189721,-742.188776,-742.23245,9
153670,S=C1NCC(C2CN2)N1,-3.446,90.84,-0.20828,-0.00597,0.20231,0.148968,31.247,-758.244334,-758.235997,-758.235053,-758.278239,9
153671,S=C1NCC(C2CO2)N1,-5.1287,86.42,-0.20056,0.00633,0.20689,0.135395,31.081,-778.123468,-778.114884,-778.11394,-778.158246,9
153672,C#CC=C1CNC(=S)N1,-3.3733,106.82,-0.21343,-0.04041,0.17302,0.110527,32.236,-739.79649,-739.787628,-739.786684,-739.830932,9
153673,C#CCN1CCNC1=S,-1.8676,94.27,-0.20628,-0.00108,0.2052,0.134626,32.601,-740.977143,-740.968153,-740.967208,-741.011986,9
153674,N#CC=C1CNC(=S)N1,-0.588,98.75,-0.23248,-0.0604,0.17208,0.100508,29.844,-755.902552,-755.894175,-755.893231,-755.936654,9
153675,N#CCN1CCNC1=S,1.6528,89.1,-0.22077,-0.01526,0.20551,0.124212,30.587,-757.083062,-757.074418,-757.073474,-757.117771,9
153676,S=C1NCCN1N1CC1,-0.167,92.45,-0.19956,-0.00288,0.19668,0.14743,31.396,-758.204102,-758.195765,-758.19482,-758.237629,9
153677,N#CC1NC(=S)N2CC12,-2.4538,85.57,-0.22597,-0.04598,0.17999,0.100418,28.176,-755.840378,-755.832718,-755.831774,-755.873553,9
153678,S=C1NCCNCCN1,-6.2397,95.11,-0.19236,0.01045,0.20281,0.173214,31.834,-759.449346,-759.441316,-759.440372,-759.48236,9
153679,C#CC1=NNC(=S)NC1,-4.1444,102.26,-0.21944,-0.06689,0.15255,0.099533,28.576,-755.818849,-755.81126,-755.810316,-755.851549,9
153680,C#CC1CNC(=S)NN1,-5.5607,92.15,-0.20319,0.00262,0.20581,0.123906,32.377,-756.996703,-756.988018,-756.987074,-757.030606,9
153681,S=c1[nH]ccocc[nH]1,-4.4008,97.17,-0.19269,-0.02245,0.17024,0.114235,29.299,-776.921028,-776.913151,-776.912207,-776.954659,9
153682,S=C1NC=COCCN1,4.5626,90.73,-0.19971,-0.00905,0.19066,0.136857,31.149,-778.12435,-778.115981,-778.115037,-778.15818,9
153683,S=C1NCCOCCN1,-4.8655,91.72,-0.19711,0.00457,0.20168,0.160319,30.977,-779.328692,-779.320776,-779.319832,-779.361682,9
153684,C#CC1CNC(=S)NO1,-4.8894,90.52,-0.21254,-0.01916,0.19338,0.110423,31.738,-776.849812,-776.841267,-776.840322,-776.883522,9
153685,S=C1NC=NC2CC2N1,-3.2762,93.61,-0.21253,-0.03541,0.17712,0.126095,28.98,-757.054244,-757.046718,-757.045774,-757.087012,9
153686,S=C1NC=NCC2CN12,2.7035,91.35,-0.2174,-0.04794,0.16946,0.125286,28.626,-757.039514,-757.032064,-757.031119,-757.071919,9
153687,S=C1NN2CC2C2CN12,5.1473,88.48,-0.20712,-0.03332,0.1738,0.124509,28.475,-756.969969,-756.96275,-756.961805,-757.002149,9
153688,S=C1NNC2CC(C2)N1,-5.6204,91.32,-0.19725,-0.00218,0.19507,0.149705,30.63,-758.21368,-758.205996,-758.205052,-758.246296,9
153689,S=C1NNC2CCC2N1,5.9777,93.25,-0.19606,0.00368,0.19974,0.149662,30.718,-758.220445,-758.212647,-758.211703,-758.253203,9
153690,S=c1[nH][nH]c2cccn12,2.9507,90.01,-0.18689,-0.0208,0.16609,0.100596,24.906,-755.851241,-755.844822,-755.843878,-755.882577,9
153691,S=C1NN=CC2(CC2)N1,5.1562,94.05,-0.21334,-0.04029,0.17305,0.123725,28.664,-757.037692,-757.030464,-757.02952,-757.069891,9
153692,S=C1NN=CC2CC2N1,-5.4923,94.5,-0.20633,-0.03487,0.17146,0.125621,29.123,-757.025717,-757.018136,-757.017191,-757.058523,9
153693,S=C1NNCC2(CC2)N1,-5.5995,93.97,-0.19667,0.00521,0.20188,0.148278,32.331,-758.214822,-758.206517,-758.205572,-758.248192,9
153694,S=C1NNCC2CC2N1,-6.1343,91.94,-0.1985,0.00487,0.20337,0.149509,31.368,-758.21125,-758.203181,-758.202237,-758.244493,9
153695,S=C1NN=CC2CCN12,5.1951,91.2,-0.21013,-0.03856,0.17157,0.125457,28.144,-757.032042,-757.024659,-757.023715,-757.064526,9
153696,S=C1NNCC2CCN12,-5.9678,91.59,-0.19952,0.00259,0.20211,0.149794,30.09,-758.221186,-758.213434,-758.21249,-758.253913,9
153697,S=C1NN=CCC2CN12,4.8537,93.1,-0.21,-0.0466,0.1634,0.124521,29.049,-757.009659,-757.002098,-757.001153,-757.042204,9
153698,S=C1NNCCC2CN12,5.781,91.52,-0.20285,-0.01292,0.18993,0.148607,31.048,-758.200228,-758.192406,-758.191462,-758.232718,9
153699,S=C1NC=CCCNN1,4.9861,99.74,-0.19957,-0.01858,0.18099,0.148827,32.53,-758.216832,-758.208172,-758.207228,-758.251255,9
153700,C#CC1C=NNC(=S)N1,-4.382,91.01,-0.21787,-0.05157,0.1663,0.099876,30.16,-755.807753,-755.799575,-755.798631,-755.841622,9
153701,C#CC1CNNC(=S)N1,-4.8468,92.63,-0.20222,-0.00307,0.19915,0.123931,32.328,-756.989978,-756.981368,-756.980424,-757.023922,9
153702,S=C1NOC2CC(C2)N1,6.016,88.9,-0.19755,0.0107,0.20825,0.135202,29.002,-778.067894,-778.060625,-778.059681,-778.100243,9
153703,S=C1NOC2CCC2N1,5.3122,89.78,-0.20776,-0.01224,0.19552,0.136228,30.048,-778.083268,-778.075568,-778.074623,-778.115995,9
153704,S=c1[nH]oc2cccn12,2.2409,85.49,-0.21688,-0.04119,0.17569,0.088563,24.904,-775.710942,-775.704475,-775.703531,-775.742389,9
153705,S=C1NOCC2(CC2)N1,-5.4053,90.72,-0.20821,-0.00956,0.19865,0.134937,31.683,-778.075049,-778.066859,-778.065915,-778.10832,9
153706,S=C1NOCC2CC2N1,-5.3084,90.61,-0.20719,-0.01815,0.18904,0.136402,30.393,-778.071492,-778.063654,-778.06271,-778.104454,9
153707,S=C1NOCC2CCN12,-5.4887,88.43,-0.2076,-0.0083,0.1993,0.136096,29.671,-778.0737,-778.065991,-778.065046,-778.106391,9
153708,S=C1NOCCC2CN12,-5.0486,91.51,-0.20903,-0.04233,0.1667,0.135399,30.191,-778.051199,-778.043286,-778.042342,-778.084191,9
153709,S=C1NC=CCCON1,-4.6721,97.69,-0.21091,-0.03593,0.17498,0.136131,31.155,-778.078678,-778.070308,-778.069364,-778.112838,9
153710,C#CC1CONC(=S)N1,-4.8172,89.16,-0.2129,-0.01743,0.19547,0.110648,31.637,-776.85004,-776.841564,-776.84062,-776.88386,9
153711,S=C(N1CCC1)N1CC1,1.3476,99.49,-0.19103,0.0074,0.19843,0.157119,30.82,-742.145697,-742.13691,-742.135966,-742.181402,9
153712,S=C(NC1CC1)N1CC1,-0.5937,95.71,-0.20207,-0.01452,0.18755,0.157088,33.893,-742.152559,-742.143268,-742.142324,-742.188091,9
153713,C#CCNC(=S)N1CC1,0.317,97.83,-0.20055,0.00337,0.20392,0.131163,33.203,-740.921816,-740.912279,-740.911335,-740.958311,9
153714,N#CCNC(=S)N1CC1,-3.0448,92.73,-0.2147,-0.01087,0.20383,0.120618,29.255,-757.027308,-757.018936,-757.017991,-757.061867,9
153715,S=C(NN1CC1)N1CC1,0.5735,94.37,-0.20284,-0.01826,0.18458,0.14473,33.197,-758.155584,-758.146392,-758.145448,-758.19116,9
153716,C(Cl)(Cl)(Cl)Cl,0.0001,45.710204314592,-0.459634,0.122952,0.582586,0.009332,18.065,-1875.957371,-1878.29853854,-1875.941442,-1875.979007,5
153718,C(#N)C(Cl)(Cl)Cl,2.0478,49.16343154235,-0.474639,0.10323,0.577869,0.017384,20.355,-1508.968123,-1510.98697562,-1508.943494,-1508.982257,6
153719,C(=O)C(Cl)(Cl)Cl,1.386,49.08808095005,-0.453994,0.094774,0.548768,0.028046,21.145,-1529.999237,-1532.05461085,-1529.963668,-1530.003224,6
153720,C(C(Cl)(Cl)Cl)N,2.6478,54.612100448889,-0.414279,0.154079,0.568358,0.064461,24.667,-1511.393099,-1513.38561313,-1511.320418,-1511.360935,6
153721,C(C(Cl)(Cl)Cl)O,1.1993,51.251873188762,-0.4499,0.145947,0.595847,0.052386,23.34,-1531.211025,-1533.2489437,-1531.150799,-1531.190585,6
153722,CCC(Cl)(Cl)Cl,1.7118,58.81656467436,-0.440531,0.152347,0.592878,0.075419,25.001,-1495.404919,-1497.35916764,-1495.321277,-1495.361754,6
153723,c1cnc(cn1)Cl,1.3555,58.205918282218,-0.363558,0.075204,0.438762,0.06727,18.936,-722.268392,-723.51862435,-722.194947,-722.230802,7
153724,c1ccnc(c1)Cl,3.1647,62.268612698746,-0.351906,0.097909,0.44981499999999996,0.079158,19.917,-706.27954,-707.4902236,-706.194095,-706.230088,7
153725,c1cnc(nc1)Cl,3.6327,57.530152570849,-0.379138,0.08233,0.461468,0.067365,18.878,-722.275132,-723.52460671,-722.201605,-722.237465,7
153726,c1cnc(cn1)Cl,1.3552,58.20578993949,-0.363553,0.075209,0.438762,0.06727,18.936,-722.268392,-723.51862434,-722.194947,-722.230808,7
153727,c1cncnc1Cl,1.9233,57.303448705418,-0.38634,0.086761,0.473101,0.067503,18.87,-722.276398,-723.52528147,-722.20272,-722.238587,7
153728,c1ncnc(n1)Cl,1.1394,52.415758447823,-0.428247,0.075493,0.50374,0.055831,17.818,-738.275836,-739.56240081,-738.213949,-738.249683,7
153729,c1c(nncn1)Cl,2.2864,53.22134924727,-0.398468,0.049195,0.447663,0.054717,18.358,-738.227276,-739.5166852,-738.166407,-738.202265,7
153730,c1c(ncnn1)Cl,1.4777,53.460443915651,-0.40711,0.052997,0.46010700000000004,0.054854,18.269,-738.230075,-739.5198782,-738.169081,-738.20495,7
153731,c1c(nnnn1)Cl,3.7965,49.640728235469,-0.439565,0.03198,0.471545,0.04112,18.18,-754.159053,-755.49117333,-754.111677,-754.147851,7
153732,c1cnnc(n1)Cl,3.3673,53.536515398005,-0.399778,0.048851,0.448629,0.054619,18.3,-738.226922,-739.51717507,-738.166174,-738.202034,7
153733,c1nc(nnn1)Cl,2.3888,49.288530724338,-0.445058,0.032361,0.47741900000000004,0.042136,17.663,-754.194924,-755.524502,-754.146657,-754.182624,7
153734,CC#CC(Cl)(Cl)Cl,2.6261,67.797730561428,-0.402476,0.126845,0.529321,0.055798,27.627,-1532.091716,-1534.17264713,-1532.026361,-1532.072318,7
153735,C#CCC(Cl)(Cl)Cl,2.5757,63.520836113625,-0.404496,0.13778,0.542276,0.056396,27.076,-1532.093966,-1534.16899057,-1532.028736,-1532.071024,7
153736,C(C#N)C(Cl)(Cl)Cl,2.7651,58.438864010717,-0.458393,0.12586,0.584253,0.045969,25.207,-1548.151129,-1550.25783693,-1548.096701,-1548.138237,7
153737,C(C=O)C(Cl)(Cl)Cl,1.304,59.424531271822,-0.43897,0.118594,0.5575640000000001,0.056082,26.248,-1569.171898,-1571.31606066,-1569.106912,-1569.149941,7
153738,C(CO)C(Cl)(Cl)Cl,1.5503,61.776568057597,-0.445731,0.146735,0.5924659999999999,0.080606,28.543,-1570.375163,-1572.50264125,-1570.285205,-1570.328769,7
153739,CCCC(Cl)(Cl)Cl,1.7087,69.591620274237,-0.438744,0.150865,0.589609,0.103817,29.849,-1534.567093,-1536.61130872,-1534.453703,-1534.497976,7
153740,CNCC(Cl)(Cl)Cl,2.5949,65.780030521774,-0.381508,0.159054,0.540562,0.092151,29.625,-1550.549096,-1552.63402763,-1550.447197,-1550.491664,7
153741,COCC(Cl)(Cl)Cl,2.6116,62.4550069129,-0.438107,0.156263,0.5943700000000001,0.079845,28.046,-1570.360112,-1572.49081977,-1570.270827,-1570.314905,7
153742,CC(=O)C(Cl)(Cl)Cl,2.0193,59.19201845934,-0.440058,0.101284,0.541342,0.055721,27.001,-1569.175513,-1571.32167108,-1569.110654,-1569.153975,7
153743,C(=N)(C(Cl)(Cl)Cl)N,1.4462,59.792693266997,-0.385303,0.126182,0.511485,0.058057,27.353,-1565.353893,-1567.49580241,-1565.287022,-1565.329325,7
153744,CC(C)C(Cl)(Cl)Cl,1.7355,69.452877405048,-0.438125,0.152197,0.590322,0.103261,30.595,-1534.572445,-1536.61454293,-1534.459584,-1534.50294,7
153745,CC(N)C(Cl)(Cl)Cl,0.5612,65.670518866877,-0.410684,0.150485,0.561169,0.092666,30.029,-1550.567542,-1552.64884882,-1550.465481,-1550.508369,7
153746,CC(O)C(Cl)(Cl)Cl,1.0694,62.066673504077,-0.448494,0.145264,0.593758,0.080025,29.024,-1570.383452,-1572.51036338,-1570.294207,-1570.336854,7
153747,C1CC1C(Cl)(Cl)Cl,1.8252,66.475099121515,-0.433308,0.153561,0.5868690000000001,0.081117,26.79,-1533.335118,-1535.39440476,-1533.245513,-1533.286941,7
153748,ClC(Cl)(Cl)C1CN1,1.1495,62.613177328085,-0.412944,0.146438,0.559382,0.070072,25.7,-1549.31859,-1551.41741545,-1549.24021,-1549.281371,7
153749,ClC(Cl)(Cl)C1CO1,1.9996,58.824926254271,-0.448157,0.149143,0.5973,0.05732,24.908,-1569.131962,-1571.2775354,-1569.066396,-1569.107588,7
153750,c1c[nH]c(cc1=NO)Cl,6.0255,78.828189424298,-0.293974,0.110099,0.404073,0.098942,30.515,-836.346113,-837.86566431,-836.237962,-836.280563,9
153751,c1coc(cc1=NO)Cl,0.9607,73.879535830654,-0.317996,0.103244,0.42124,0.08746,28.489,-856.160187,-857.7233568,-856.064163,-856.10551,9
153752,c1cocc(c1=NO)Cl,1.6002,72.331443286756,-0.317446,0.101865,0.419311,0.087773,28.433,-856.157212,-857.71937577,-856.060888,-856.102141,9
153753,c1c(=NO)cn[nH]c1Cl,3.942,75.470898265411,-0.308651,0.083692,0.392343,0.087047,29.436,-852.314835,-853.87627914,-852.218726,-852.261222,9
153754,c1c[nH]nc(c1=NO)Cl,3.6537,75.424151554726,-0.294597,0.096862,0.391459,0.087964,29.069,-852.319593,-853.88118274,-852.222856,-852.264974,9
153755,CC(=NO)CC(Cl)(Cl)Cl,1.4971,78.411872032586,-0.390955,0.12958,0.520535,0.101416,36.455,-1663.455997,-1665.82263205,-1663.34322,-1663.391815,9
153756,ClC1=CC(=N)C=CO1,2.6624,67.932341591486,-0.334576,0.103925,0.438501,0.083333,24.16,-781.22154,-782.60641892,-781.130803,-781.169465,8
153757,ClC1=CC(=N)N=CN1,4.8441,68.209106208012,-0.319556,0.116283,0.435839,0.084245,24.531,-777.427474,-778.80615333,-777.335659,-777.374708,8
153758,ClC1=CC(=N)N=CO1,2.101,63.089760869081,-0.352093,0.101297,0.45338999999999996,0.071637,23.123,-797.230231,-798.65311349,-797.151297,-797.189941,8
153759,c1c[nH]c(cc1=O)Cl,5.5927,68.070785897153,-0.334695,0.113697,0.448392,0.083801,24.537,-781.257949,-782.64549376,-781.166669,-781.205428,8
153760,c1coc(cc1=O)Cl,2.9098,62.768181711366,-0.373226,0.087918,0.461144,0.070974,23.251,-801.055326,-802.48732549,-800.977081,-801.015575,8
153761,c1c(=O)ncoc1Cl,3.6245,57.923663602593,-0.39183,0.081676,0.473506,0.059148,22.246,-817.061412,-818.53104325,-816.995077,-817.033627,8
153762,ClC1=NC(=N)C=CN1,6.1555,68.288481221523,-0.325902,0.112317,0.438219,0.084182,24.579,-777.424166,-778.80482993,-777.332426,-777.371482,8
153763,ClC1=NC(=N)C=CO1,4.4466,62.903127018384,-0.361861,0.096271,0.458132,0.071518,23.162,-797.224899,-798.64923029,-797.146085,-797.184752,8
153764,ClC1=NC(=N)N=CN1,5.5391,63.067926034852,-0.351936,0.106523,0.45845900000000006,0.072485,23.414,-793.43063,-794.84863184,-793.350705,-793.389845,8
153765,ClC1=NC(=N)N=CO1,3.6091,58.18962004769,-0.38614,0.093323,0.479463,0.059839,22.081,-813.233751,-814.69539947,-813.166736,-813.205388,8
153766,c1coc(nc1=O)Cl,4.3733,57.739934360093,-0.404145,0.081094,0.485239,0.059179,22.251,-817.06259,-818.53303349,-816.996231,-817.034764,8
153767,c1nc(=O)nc(o1)Cl,4.4185,53.030502575375,-0.443737,0.075982,0.519719,0.047295,21.235,-833.067105,-834.5745908,-833.012689,-833.051569,8
153768,ClC1=CC(=N)NC=N1,1.6632,68.998084921041,-0.324455,0.082096,0.406551,0.084865,23.893,-777.437663,-778.81857141,-777.345466,-777.384023,8
153769,ClC1=CC(=N)OC=C1,2.2437,68.874788207949,-0.320838,0.068576,0.38941400000000004,0.083002,24.401,-781.226688,-782.61437841,-781.136204,-781.175111,8
153770,ClC1=CC(=N)OC=N1,1.0307,63.959812706353,-0.347514,0.061531,0.409045,0.071515,23.185,-797.232938,-798.65913251,-797.15412,-797.192775,8
153771,c1c[nH]c(=O)cc1Cl,3.8567,68.645022849226,-0.326422,0.077152,0.403574,0.084165,24.076,-781.276224,-782.66366902,-781.184733,-781.223217,8
153772,c1c(=O)[nH]cnc1Cl,2.8344,63.582693950265,-0.357273,0.070667,0.42794,0.072595,22.841,-797.279265,-798.7053969,-797.199517,-797.237783,8
153773,c1coc(=O)cc1Cl,3.4708,64.042430034422,-0.34944,0.055751,0.40519099999999997,0.070799,23.404,-801.072322,-802.50571127,-800.994228,-801.032765,8
153774,c1c(ncoc1=O)Cl,1.4021,59.342502596746,-0.378528,0.047697,0.42622499999999997,0.059223,22.28,-817.077169,-818.54914138,-817.010799,-817.049137,8
153775,ClC1=NC(=N)NC=C1,3.8686,70.195472157204,-0.322455,0.076782,0.399237,0.084612,24.167,-777.436744,-778.81947394,-777.344716,-777.383496,8
153776,ClC1=NC(=N)NC=N1,6.0293,64.073833879883,-0.360197,0.072993,0.43318999999999996,0.072692,23.049,-793.431078,-794.85135203,-793.351119,-793.389742,8
153777,ClC1=NC(=N)OC=C1,3.1205,64.720487829728,-0.353915,0.05726,0.41117499999999996,0.071294,23.331,-797.230908,-798.65889138,-797.152242,-797.191208,8
153778,ClC1=NC(=N)OC=N1,3.6017,59.581389861314,-0.386692,0.051622,0.438314,0.059458,22.313,-813.235433,-814.70096097,-813.168754,-813.207443,8
153779,c1c[nH]c(=O)nc1Cl,5.8841,64.53322220843,-0.360863,0.064974,0.425837,0.072347,23.056,-797.276455,-798.7041359,-797.196879,-797.235374,8
153780,c1[nH]c(=O)nc(n1)Cl,4.9372,58.818611007224,-0.406361,0.058904,0.46526500000000004,0.06082,21.779,-813.280713,-814.74538466,-813.212846,-813.251096,8
153781,c1coc(=O)nc1Cl,4.9348,60.147151429051,-0.390684,0.042839,0.433523,0.058878,22.477,-817.071348,-818.54538584,-817.005237,-817.043928,8
153782,c1nc(nc(=O)o1)Cl,3.0927,54.925716540439,-0.434386,0.035065,0.469451,0.047333,21.341,-833.07733,-834.58829988,-833.022917,-833.061388,8
153783,Cc1cccc(n1)Cl,0.4982,74.670202543302,-0.342168,0.10012,0.442288,0.106244,26.103,-745.452443,-746.75424502,-745.338123,-745.378431,8
153784,Cc1ccnc(c1)Cl,3.6318,74.258043502933,-0.348856,0.103406,0.452262,0.106263,26.047,-745.450761,-746.75190251,-745.336337,-745.377374,8
153785,Cc1ccnc(n1)Cl,3.8494,69.642892551725,-0.372536,0.086865,0.45940099999999995,0.094478,25.041,-761.449738,-762.79033707,-761.347292,-761.387605,8
153786,Cc1cncc(n1)Cl,1.664,70.554180848965,-0.352646,0.078378,0.431024,0.09439,25.128,-761.442148,-762.78360963,-761.339798,-761.37993,8
153787,Cc1nccc(n1)Cl,1.4305,69.733115374036,-0.374512,0.091171,0.465683,0.094369,25.124,-761.45132,-762.79188699,-761.348909,-761.389752,8
153788,Cc1cc(ncn1)Cl,2.4184,69.560442165576,-0.379975,0.091118,0.471093,0.094649,25.022,-761.451062,-762.79090836,-761.34846,-761.388635,8
153789,Cc1ncnc(n1)Cl,1.7424,64.598825364381,-0.421209,0.084367,0.505576,0.0827,24.027,-777.452507,-778.83090536,-777.36183,-777.403998,8
153790,c1cnc(cc1N)Cl,5.1643,72.150356567059,-0.338714,0.118313,0.457027,0.095609,26.247,-761.451545,-762.79520833,-761.348087,-761.38737,8
153791,c1cc(nc(c1)Cl)N,3.5296,73.039950287275,-0.31167,0.110937,0.422607,0.095613,26.183,-761.457213,-762.80149116,-761.353798,-761.392983,8
153792,c1c(nc(cn1)Cl)N,3.2715,69.253832084721,-0.320063,0.090226,0.410289,0.083593,25.307,-777.446211,-778.83099537,-777.35485,-777.394096,8
153793,c1cnc(nc1N)Cl,5.2924,67.728896014975,-0.347919,0.106931,0.45485,0.083815,25.168,-777.458554,-778.84183156,-777.366858,-777.406562,8
153794,c1cnc(cc1Cl)N,1.7924,72.441850282534,-0.316623,0.109248,0.425871,0.095687,26.116,-761.45517,-762.79805657,-761.351692,-761.390865,8
153795,c1cnc(nc1Cl)N,1.5744,68.268088805155,-0.336143,0.099997,0.43614,0.084029,25.066,-777.463067,-778.84602429,-777.371244,-777.410689,8
153796,c1c(ncnc1Cl)N,4.262,67.528648084042,-0.350592,0.106606,0.457198,0.083888,25.18,-777.459234,-778.84177922,-777.367414,-777.40733,8
153797,c1nc(nc(n1)Cl)N,3.5529,62.645072117001,-0.384776,0.095344,0.48012,0.072931,23.596,-793.468932,-794.88910663,-793.38857,-793.427307,8
153798,c1cnc(cc1O)Cl,1.4949,66.888294294691,-0.358243,0.106163,0.464406,0.083643,24.359,-781.265248,-782.6523765,-781.174238,-781.212728,8
153799,c1cnc(cc1Cl)Cl,1.9962,72.480878943147,-0.36548,0.085216,0.45069600000000004,0.069558,23.72,-1165.189356,-1166.96365954,-1165.112354,-1165.151758,8
153800,c1c(ncnc1Cl)O,0.5612,62.188652820035,-0.379936,0.090732,0.470668,0.072559,22.812,-797.277669,-798.7025933,-797.198013,-797.236147,8
153801,c1c(ncnc1Cl)Cl,0.9584,67.974049608174,-0.393687,0.076127,0.469814,0.057882,22.643,-1181.188149,-1183.00182349,-1181.122959,-1181.162205,8
153802,c1cc(nc(c1)Cl)O,1.4019,67.382946713039,-0.336909,0.098125,0.43503400000000003,0.084015,24.024,-781.27766,-782.66461841,-781.186395,-781.224693,8
153803,c1cc(nc(c1)Cl)Cl,3.4822,72.967186361401,-0.354864,0.086083,0.44094700000000003,0.069503,23.746,-1165.191166,-1166.96668997,-1165.114224,-1165.153608,8
153804,c1c(nc(cn1)Cl)O,1.0076,63.563688437809,-0.346922,0.076245,0.423167,0.072073,23.069,-797.265046,-798.69203266,-797.185833,-797.223998,8
153805,c1c(nc(cn1)Cl)Cl,1.128,69.148523040131,-0.365017,0.063386,0.428403,0.057596,22.764,-1181.178894,-1182.99432473,-1181.113971,-1181.153217,8
153806,c1cnc(nc1O)Cl,5.0687,62.264303186747,-0.377009,0.090916,0.467925,0.072142,23.094,-797.267873,-798.69411683,-797.188559,-797.226816,8
153807,c1cnc(nc1Cl)O,4.0092,62.328981519752,-0.370013,0.083052,0.453065,0.07255,22.779,-797.277405,-798.70265749,-797.197771,-797.23588,8
153808,c1cnc(nc1Cl)Cl,3.0484,68.193839096551,-0.386133,0.072367,0.4585,0.057747,22.652,-1181.186901,-1183.00134153,-1181.121856,-1181.161078,8
153809,c1nc(nc(n1)Cl)O,1.0867,57.090561169492,-0.424307,0.076944,0.501251,0.061109,21.54,-813.280684,-814.74347379,-813.212656,-813.250579,8
153810,c1nc(nc(n1)Cl)Cl,1.0252,63.290179104686,-0.433948,0.064474,0.49842200000000003,0.04614,21.517,-1197.186638,-1199.03888572,-1197.133341,-1197.172423,8
153811,ClC1=CC=CC(=N)O1,3.7733,69.779598648444,-0.315553,0.070396,0.385949,0.082806,24.4,-781.224385,-782.61338501,-781.1341,-781.172993,8
153812,c1cc(=O)[nH]c(c1)Cl,3.0375,68.971033553418,-0.321211,0.078524,0.399735,0.084021,24.09,-781.273804,-782.66188357,-781.18245,-781.220941,8
153813,c1cc(=O)oc(c1)Cl,3.9598,65.483012837123,-0.340475,0.056842,0.39731700000000003,0.070591,23.466,-801.069905,-802.50528393,-800.991998,-801.030565,8
153814,ClC1=CC=NC(=N)N1,2.7651,70.229391415478,-0.317806,0.076134,0.39393999999999996,0.084373,24.154,-777.43057,-778.81264431,-777.338767,-777.377595,8
153815,ClC1=CC=NC(=N)O1,3.4379,65.775729132912,-0.346999,0.057626,0.404625,0.070628,23.597,-797.222744,-798.65230133,-797.144675,-797.183755,8
153816,c1cnc(=O)oc1Cl,3.8292,62.117509564159,-0.37707,0.041207,0.418277,0.058403,22.791,-817.064639,-818.54120768,-816.998883,-817.037767,8
153817,ClC1=CN=CC(=N)N1,0.6826,70.430947747168,-0.307128,0.071452,0.37858,0.084121,24.328,-777.418487,-778.80131752,-777.326925,-777.365657,8
153818,ClC1=CN=CC(=N)O1,1.3383,64.814333907479,-0.33503,0.055726,0.390756,0.070836,23.484,-797.21754,-798.64471239,-797.139323,-797.178108,8
153819,c1c(=O)[nH]c(cn1)Cl,2.6844,65.034995493594,-0.334562,0.059544,0.394106,0.072028,23.169,-797.259883,-798.68795127,-797.18063,-797.21899,8
153820,c1c(=O)oc(cn1)Cl,2.032,61.244399236048,-0.356196,0.035362,0.391558,0.058651,22.485,-817.054995,-818.52952385,-816.989149,-817.027575,8
153821,ClC1=NC=CC(=N)N1,1.7574,68.026170627281,-0.327685,0.08857,0.416255,0.084453,24.167,-777.433024,-778.8139302,-777.341179,-777.379815,8
153822,ClC1=NC=CC(=N)O1,3.1055,63.957511490119,-0.349706,0.065286,0.414992,0.071313,23.238,-797.230877,-798.65778374,-797.15225,-797.190919,8
153823,c1cnc([nH]c1=O)Cl,0.9367,63.088210243627,-0.359752,0.074131,0.433883,0.072506,22.918,-797.278755,-798.7050862,-797.199076,-797.237357,8
153824,c1cnc(oc1=O)Cl,2.3084,59.615324465483,-0.379035,0.050817,0.429852,0.059057,22.343,-817.075077,-818.54802672,-817.008849,-817.047241,8
153825,ClC1=NC=NC(=N)N1,1.1374,63.562441109405,-0.357404,0.073411,0.430815,0.073076,22.877,-793.44133,-794.86047197,-793.36101,-793.399559,8
153826,ClC1=NC=NC(=N)O1,1.9027,59.642320409039,-0.386568,0.052848,0.43941600000000003,0.059252,22.408,-813.233027,-814.69926802,-813.1665,-813.20536,8
153827,ClC1=NC=NC(=O)O1,2.4194,55.505051731103,-0.428656,0.03561,0.46426599999999996,0.047082,21.532,-833.074179,-834.5863408,-833.019928,-833.058555,8
153828,Cc1ccc(nc1)Cl,1.3119,74.668635810652,-0.34061,0.098294,0.438904,0.106284,26.06,-745.449688,-746.75097415,-745.335284,-745.375785,8
153829,Cc1cnc(cn1)Cl,1.9331,70.826618443357,-0.350907,0.077839,0.428746,0.094396,25.122,-761.441776,-762.78313825,-761.339418,-761.379578,8
153830,Cc1cnc(nc1)Cl,4.1523,69.74285426715,-0.363367,0.084337,0.447704,0.09442,25.041,-761.445895,-762.78601393,-761.34338,-761.385034,8
153831,Cc1cnc(cn1)Cl,1.9331,70.826612092316,-0.350907,0.077839,0.428746,0.094396,25.121,-761.441776,-762.78313822,-761.339418,-761.379577,8
153832,c1cc(ncc1N)Cl,0.4982,72.649155140298,-0.3074,0.102173,0.409573,0.095491,26.183,-761.44571,-762.7895069,-761.342417,-761.381575,8
153833,c1c(ncc(n1)Cl)N,3.6409,69.148177721539,-0.31654,0.085497,0.402037,0.083687,25.231,-777.444763,-778.82910282,-777.353367,-777.39246,8
153834,c1c(cnc(n1)Cl)N,3.0257,67.998280964715,-0.323018,0.085752,0.40877,0.083623,25.204,-777.441139,-778.82439861,-777.34983,-777.388868,8
153835,c1c(cnc(n1)N)Cl,1.6888,68.183371075207,-0.324586,0.09507,0.419656,0.083909,25.181,-777.457037,-778.8388982,-777.365184,-777.405082,8
153836,c1cc(ncc1O)Cl,2.7663,67.08950691949,-0.333677,0.09295,0.426627,0.083397,24.516,-781.260937,-782.64844191,-781.170115,-781.208673,8
153837,c1cc(ncc1Cl)Cl,2.206,72.839986721942,-0.352185,0.083779,0.435964,0.069519,23.768,-1165.188209,-1166.96257869,-1165.111218,-1165.150628,8
153838,c1c(ncc(n1)Cl)O,2.1695,63.124690686012,-0.346372,0.072319,0.41869100000000004,0.071741,23.364,-797.255864,-798.68331022,-797.176875,-797.215225,8
153839,c1c(ncc(n1)Cl)Cl,0.0,69.283143249325,-0.363272,0.062029,0.425301,0.057594,22.782,-1181.178735,-1182.993993,-1181.113807,-1181.153062,8
153840,c1c(cnc(n1)Cl)O,1.9054,62.519550327144,-0.352716,0.07597,0.42868599999999996,0.071543,23.513,-797.254643,-798.68145422,-797.175797,-797.214228,8
153841,c1c(cnc(n1)O)Cl,1.669,62.100167315658,-0.356388,0.078498,0.434886,0.072542,22.852,-797.272128,-798.69616735,-797.192456,-797.230616,8
153842,c1c(cnc(n1)Cl)Cl,2.2956,68.207286521572,-0.373125,0.068234,0.441359,0.057724,22.729,-1181.182384,-1182.99574189,-1181.117322,-1181.156591,8
153843,ClC1=CNC(=N)C=N1,4.3564,69.6253398888,-0.305199,0.07035,0.375549,0.083971,24.52,-777.414569,-778.79690701,-777.323121,-777.361913,8
153844,ClC1=CNC(=N)N=C1,4.8501,69.451033706878,-0.315722,0.073396,0.389118,0.084065,24.442,-777.416136,-778.79762378,-777.324532,-777.36364,8
153845,c1cc(=O)[nH]cc1Cl,2.4372,68.285916641073,-0.318972,0.074623,0.393595,0.084168,24.109,-781.272069,-782.65900172,-781.18054,-781.219067,8
153846,c1c(ncc(=O)[nH]1)Cl,3.1337,64.644036835124,-0.329867,0.053394,0.383261,0.07208,23.204,-797.259443,-798.68760227,-797.180137,-797.218486,8
153847,ClC1=COC(=N)C=C1,1.3146,68.070224000331,-0.317626,0.069826,0.387452,0.082911,24.513,-781.227249,-782.61361729,-781.136829,-781.175718,8
153848,ClC1=COC(=N)C=N1,0.8047,64.189816828705,-0.333841,0.044943,0.378784,0.070945,23.507,-797.211147,-798.63872347,-797.132822,-797.171674,8
153849,ClC1=COC(=N)N=C1,3.2813,63.990265034506,-0.345194,0.053834,0.399028,0.070906,23.569,-797.219159,-798.64573909,-797.140801,-797.179957,8
153850,c1cc(=O)occ1Cl,2.8835,63.327000154366,-0.342893,0.053167,0.39606,0.070771,23.48,-801.067462,-802.50029324,-800.989362,-801.027929,8
153851,c1c(=O)occ(n1)Cl,1.4226,59.461041029463,-0.356593,0.030107,0.3867,0.058716,22.543,-817.053825,-818.52694543,-816.987918,-817.026339,8
153852,c1c(coc(=O)n1)Cl,3.9697,59.28539468299,-0.373327,0.037524,0.410851,0.058722,22.627,-817.060888,-818.53339881,-816.994865,-817.033736,8
153853,Cc1cccnc1Cl,3.1092,73.899556900247,-0.342362,0.103735,0.44609699999999997,0.106569,25.926,-745.4513,-746.75199874,-745.336817,-745.376376,8
153854,Cc1cncnc1Cl,2.2887,68.753004529476,-0.370086,0.089949,0.460035,0.094942,24.886,-761.44916,-762.7881998,-761.346408,-761.385881,8
153855,Cc1c(nccn1)Cl,1.1919,69.996638073097,-0.352872,0.082872,0.435744,0.094527,25.041,-761.442927,-762.78394703,-761.340574,-761.380116,8
153856,c1cc(c(nc1)Cl)N,1.555,72.26002041513,-0.308069,0.106878,0.41494699999999995,0.095638,26.11,-761.448337,-762.792837,-761.344959,-761.383915,8
153857,c1c(c(ncn1)Cl)N,0.0001,67.311555917164,-0.323818,0.092134,0.415952,0.083906,25.118,-777.445173,-778.82844389,-777.353619,-777.39251,8
153858,c1cnc(c(n1)N)Cl,2.015,68.518531198682,-0.318129,0.091069,0.409198,0.083521,25.332,-777.447979,-778.83312709,-777.356521,-777.396397,8
153859,c1c(c(ncn1)N)Cl,2.9011,66.545674571909,-0.340543,0.105648,0.446191,0.084229,25.033,-777.456244,-778.83783924,-777.364211,-777.403553,8
153860,c1cc(c(nc1)Cl)O,4.4546,67.26604504558,-0.332439,0.097638,0.430077,0.083498,24.434,-781.258825,-782.64618225,-781.167918,-781.206408,8
153861,c1cc(c(nc1)O)Cl,7.0686,66.922806019382,-0.333754,0.096523,0.430277,0.084142,23.946,-781.27232,-782.6578067,-781.180913,-781.219177,8
153862,c1cc(c(nc1)Cl)Cl,3.0724,72.03580722984,-0.352669,0.086274,0.438943,0.069566,23.697,-1165.185567,-1166.95982107,-1165.10856,-1165.147841,8
153863,c1cncc(c1O)Cl,3.1928,66.381815321039,-0.348519,0.108026,0.45654500000000003,0.083817,24.246,-781.259701,-782.64523848,-781.168504,-781.206941,8
153864,c1cncc(c1Cl)O,2.1833,66.33636554797,-0.339462,0.095319,0.434781,0.083755,24.197,-781.260875,-782.64735559,-781.169794,-781.208106,8
153865,c1cncc(c1Cl)Cl,1.1699,71.490974353603,-0.360373,0.085902,0.446275,0.069662,23.638,-1165.183765,-1166.95657722,-1165.106657,-1165.145921,8
153866,c1c(c(ncn1)O)Cl,1.0362,61.730024906613,-0.36217,0.090645,0.45281499999999997,0.072677,22.792,-797.271425,-798.69496903,-797.191615,-797.229717,8
153867,c1c(c(ncn1)Cl)Cl,1.0403,67.055856188511,-0.376911,0.074402,0.45131299999999996,0.057927,22.644,-1181.181722,-1182.99430242,-1181.11647,-1181.155623,8
153868,c1cnc(c(n1)O)Cl,2.5688,63.324638827669,-0.34528,0.077457,0.422737,0.07222,22.965,-797.263769,-798.69032365,-797.184424,-797.222529,8
153869,c1cnc(c(n1)Cl)Cl,2.0081,68.399792858304,-0.364001,0.065523,0.429524,0.057629,22.718,-1181.176493,-1182.99181017,-1181.111556,-1181.150711,8
153870,ClC1=CC=CNC1=N,2.9802,73.420491424142,-0.290394,0.086904,0.37729799999999997,0.096532,25.095,-761.432508,-762.77432325,-761.328486,-761.367144,8
153871,ClC1=CC=COC1=N,3.4153,67.675962525432,-0.316616,0.067914,0.38453000000000004,0.083165,24.316,-781.225751,-782.61289807,-781.135144,-781.173882,8
153872,c1cc(c(=O)oc1)Cl,4.5539,63.54637303639,-0.338747,0.055108,0.393855,0.070933,23.3,-801.068619,-802.50119828,-800.990403,-801.028847,8
153873,ClC1=CN=CNC1=N,4.037,67.67999985369,-0.318992,0.085998,0.40499,0.084717,24.019,-777.428354,-778.80755573,-777.336265,-777.374791,8
153874,c1c(c(=O)[nH]cn1)Cl,3.1653,62.857519346589,-0.346239,0.071656,0.417895,0.072813,22.771,-797.275386,-798.69975555,-797.195401,-797.2336,8
153875,ClC1=CN=COC1=N,1.9418,62.669718410008,-0.341121,0.065162,0.406283,0.071505,23.26,-797.232291,-798.65631848,-797.153458,-797.192045,8
153876,c1c(c(=O)ocn1)Cl,2.3282,58.234763281983,-0.367495,0.048095,0.41559,0.059404,22.224,-817.072482,-818.54238604,-817.005913,-817.044217,8
153877,ClC1=NC=CNC1=N,3.0927,69.094922231721,-0.307822,0.073034,0.380856,0.084554,24.218,-777.425597,-778.80846248,-777.333672,-777.372209,8
153878,c1cnc(c(=O)[nH]1)Cl,4.8942,64.366823966182,-0.333781,0.061579,0.39536,0.072397,23.037,-797.264746,-798.69245488,-797.185166,-797.223397,8
153879,ClC1=NC=COC1=N,3.5102,63.498516316582,-0.338832,0.057012,0.39584400000000003,0.071102,23.422,-797.22026,-798.64693449,-797.141822,-797.180505,8
153880,c1coc(=O)c(n1)Cl,3.4736,59.296525223075,-0.360956,0.037966,0.398922,0.059018,22.365,-817.058909,-818.5316842,-816.992741,-817.031052,8
153881,ClC1=CNC=CC1=N,5.9545,72.853203082484,-0.294262,0.126368,0.42063000000000006,0.096305,25.506,-761.419278,-762.75936914,-761.315337,-761.354267,8
153882,ClC1=CNC=NC1=N,6.3673,67.237091655872,-0.318781,0.108917,0.42769799999999997,0.084477,24.462,-777.421252,-778.80006279,-777.329263,-777.368158,8
153883,ClC1=COC=CC1=N,2.4361,66.171488356655,-0.33425,0.101483,0.435733,0.083764,24.081,-781.223011,-782.60692578,-781.13188,-781.170374,8
153884,c1cocc(c1=O)Cl,3.9814,61.755235867676,-0.364778,0.08524,0.450018,0.071333,23.194,-801.053908,-802.48490487,-800.975305,-801.013701,8
153885,ClC1=COC=NC1=N,3.1375,61.685919210291,-0.350965,0.098525,0.44949000000000006,0.071919,23.123,-797.227934,-798.64990018,-797.148728,-797.187288,8
153886,c1c(c(=O)nco1)Cl,4.5352,56.851986836343,-0.383012,0.07835,0.46136200000000005,0.059473,22.234,-817.059399,-818.52791435,-816.992743,-817.031208,8
153887,Cc1cnc(nn1)Cl,3.8049,65.794686918475,-0.384485,0.054009,0.43849400000000005,0.081679,24.513,-777.401126,-778.78259115,-777.311467,-777.352119,8
153888,Cc1ncc(nn1)Cl,2.387,65.822367401586,-0.384893,0.054646,0.439539,0.081752,24.571,-777.402752,-778.78396235,-777.313075,-777.353213,8
153889,c1c(cnnc1Cl)N,6.541,67.931271091802,-0.349117,0.093077,0.442194,0.082864,25.716,-777.407221,-778.79243566,-777.316459,-777.355938,8
153890,c1c(nnc(n1)Cl)N,2.2663,64.044317505833,-0.342314,0.057527,0.399841,0.070986,24.618,-793.403487,-794.82834558,-793.324816,-793.363993,8
153891,c1c(cnnc1Cl)N,0.6958,67.928294759535,-0.349102,0.093093,0.442195,0.082864,25.716,-777.407129,-778.79243554,-777.316366,-777.355853,8
153892,c1c(nc(nn1)Cl)N,6.0594,63.977731809648,-0.364217,0.077841,0.442058,0.071305,24.447,-793.412559,-794.83711423,-793.333566,-793.372767,8
153893,c1c(nc(nn1)Cl)N,6.0594,63.9781054154,-0.364214,0.077842,0.442056,0.071305,24.447,-793.412558,-794.83711438,-793.333566,-793.372785,8
153894,c1c(nnc(n1)Cl)N,5.187,64.046799596602,-0.342333,0.057513,0.399846,0.070986,24.618,-793.403573,-794.82834559,-793.324902,-793.36408,8
153895,ClC1=CC(=N)C=NN1,2.5464,70.015467114907,-0.315048,0.098869,0.413917,0.084003,24.596,-777.392391,-778.77466489,-777.300846,-777.339759,8
153896,ClC1=CC(=N)C=NO1,0.9902,65.153466215228,-0.354118,0.068921,0.423039,0.070507,23.625,-797.168666,-798.59621013,-797.090764,-797.129523,8
153897,ClC1=CC(=N)N=NN1,5.0129,65.712573670484,-0.336604,0.088603,0.425207,0.071001,24.115,-793.35479,-794.77784066,-793.276139,-793.315933,8
153898,ClC1=CC(=N)N=NO1,1.7087,60.857180138845,-0.357621,0.10681,0.46443100000000004,0.050527,27.657,-813.253464,-814.71047298,-813.192813,-813.239831,8
153899,ClC1=CC(=N)NN=C1,1.3306,69.15462538935,-0.320053,0.062572,0.382625,0.08432,24.256,-777.401771,-778.78491321,-777.310022,-777.348746,8
153900,ClC1=CC(=N)NN=N1,2.2431,65.181614841739,-0.347244,0.049215,0.396459,0.071912,23.36,-793.369031,-794.79279569,-793.289814,-793.328377,8
153901,ClC1=CC(=N)ON=C1,1.8357,63.939547867852,-0.35725,0.042012,0.399262,0.070294,23.821,-797.1791,-798.60667049,-797.101336,-797.140282,8
153902,ClC1=CC(=N)ON=N1,1.306,60.537477471882,-0.378266,0.022337,0.400603,0.057332,23.57,-813.150634,-814.61995066,-813.085775,-813.124901,8
153903,c1c(=O)cnoc1Cl,1.2057,60.246209985881,-0.38973,0.05375,0.44348000000000004,0.058097,22.763,-817.000442,-818.475077,-816.935083,-816.973622,8
153904,ClC1=CC(=O)N=NO1,2.5148,54.014221404278,-0.407427,0.077954,0.48538099999999995,0.040384,26.389,-833.11042,-834.60519465,-833.059963,-833.10785,8
153905,ClC1=CC(=O)NN=N1,0.3113,59.67197981933,-0.386153,0.03609,0.42224300000000003,0.059708,22.269,-813.210253,-814.67898712,-813.143435,-813.181683,8
153906,c1c(cnoc1=O)Cl,3.9981,58.776764113707,-0.393965,0.024803,0.41876800000000003,0.058235,22.748,-817.016893,-818.49040333,-816.951388,-816.98997,8
153907,ClC1=CC(=O)ON=N1,3.1222,55.236660408664,-0.416288,0.005652,0.42194,0.045343,22.394,-832.98736,-834.50202735,-832.934727,-832.973418,8
153908,ClC1=CC=NNC1=N,2.2122,67.988931367113,-0.316592,0.06227,0.378862,0.08459,24.068,-777.402903,-778.785467,-777.31095,-777.349493,8
153909,ClC1=CC=NOC1=N,2.735,63.359879107519,-0.355127,0.041609,0.39673600000000003,0.070466,23.666,-797.177196,-798.60473482,-797.099304,-797.138147,8
153910,c1cnoc(=O)c1Cl,4.7473,58.463006076744,-0.385255,0.024449,0.409704,0.058429,22.596,-817.015275,-818.48837704,-816.949612,-816.988082,8
153911,ClC1=CN=NNC1=N,1.5433,63.765198591666,-0.345211,0.050395,0.395606,0.072267,23.216,-793.37045,-794.79287988,-793.2909,-793.329328,8
153912,c1c(c(=O)[nH]nn1)Cl,0.59,59.18063610103,-0.376841,0.037063,0.413904,0.060077,22.099,-813.209566,-814.67695628,-813.142383,-813.180556,8
153913,ClC1=CN=NOC1=N,1.5211,60.057692514018,-0.380418,0.022291,0.402709,0.057513,23.579,-813.149867,-814.6191699,-813.084785,-813.123972,8
153914,c1c(c(=O)onn1)Cl,3.5675,54.969910569662,-0.411515,0.005336,0.416851,0.045452,22.506,-832.986707,-834.50095149,-832.933885,-832.97265,8
153915,ClC1=CNN=CC1=N,4.1738,68.601945732338,-0.310903,0.105046,0.415949,0.084547,24.372,-777.394821,-778.77609241,-777.30281,-777.341508,8
153916,ClC1=CNN=NC1=N,5.8374,64.386162547321,-0.332119,0.087953,0.420072,0.071533,23.912,-793.355715,-794.77804128,-793.276686,-793.315793,8
153917,ClC1=CON=CC1=N,0.8738,63.292585957514,-0.349969,0.068896,0.418865,0.070921,23.473,-797.166878,-798.59346733,-797.088604,-797.127221,8
153918,c1c(=O)c(con1)Cl,1.8985,58.674959724487,-0.379178,0.051681,0.430859,0.058561,22.591,-816.998604,-818.47205295,-816.932808,-816.971241,8
153919,ClC1=CON=NC1=N,0.6573,69.083249949941,-0.322586,0.030208,0.352794,0.055549,25.805,-813.140262,-814.61693855,-813.076326,-813.117204,8
153920,ClC1=CON=NC1=O,2.4188,53.023782630865,-0.378444,0.064924,0.443368,0.04051,26.283,-833.081779,-834.57341284,-833.031291,-833.07764,8
153921,ClC1=NC(=N)C=NN1,3.8564,64.520688333014,-0.351146,0.085257,0.436403,0.072248,23.507,-793.395879,-794.81729107,-793.316195,-793.355228,8
153922,ClC1=NC(=N)C=NO1,2.4623,59.891618967135,-0.395723,0.058874,0.454597,0.058687,22.626,-813.172995,-814.63951961,-813.106991,-813.14594,8
153923,ClC1=NC(=N)N=NO1,1.7263,54.324244303963,-0.441732,0.087193,0.528925,0.040289,29.201,-829.288227,-830.78111956,-829.236741,-829.288305,8
153924,ClC1=NC(=N)NN=C1,1.554,65.266455206649,-0.344485,0.049356,0.393841,0.072492,23.263,-793.402958,-794.82638411,-793.323139,-793.361882,8
153925,ClC1=NC(=N)NN=N1,1.187,60.806823310486,-0.378633,0.035787,0.41442,0.060163,22.315,-809.371754,-810.83432934,-809.304391,-809.342991,8
153926,ClC1=NC(=N)ON=C1,3.3933,59.817975092035,-0.38741,0.023576,0.41098599999999996,0.058384,22.827,-813.172536,-814.64084371,-813.10671,-813.146442,8
153927,ClC1=NC(=N)ON=N1,0.7423,56.153962126612,-0.413144,0.00789,0.421034,0.045381,22.523,-829.145953,-830.65406745,-829.093053,-829.134401,8
153928,c1c(=O)nc(on1)Cl,1.7366,54.879676628402,-0.444578,0.043695,0.48827299999999996,0.046315,21.749,-833.00821,-834.52058803,-832.954703,-832.993444,8
153929,ClC1=NC(=O)N=NO1,3.9697,48.808664730394,-0.469149,0.085448,0.554597,0.029976,24.758,-849.140804,-850.67348441,-849.101069,-849.148242,8
153930,c1c(nc(=O)[nH]n1)Cl,3.565,59.659156461065,-0.390176,0.036519,0.42669500000000005,0.060348,22.094,-813.242883,-814.71084797,-813.17542,-813.213781,8
153931,c1(=O)[nH]nnc(n1)Cl,2.0289,55.493077163911,-0.43194,0.020975,0.452915,0.047885,21.247,-829.20942,-830.71668182,-829.154512,-829.192825,8
153932,c1c(nc(=O)on1)Cl,4.168,54.971238236827,-0.437022,0.008568,0.44559000000000004,0.046243,21.826,-833.012836,-834.5264254,-832.959374,-832.998253,8
153933,c1(nc(=O)onn1)Cl,2.3746,51.105651220785,-0.468409,-0.00958,0.45882900000000004,0.033452,21.399,-848.984496,-850.53749036,-848.943792,-848.982989,8
153934,ClC1=NC=NNC1=N,0.3681,63.538958146965,-0.336626,0.049095,0.385721,0.072668,23.207,-793.400118,-794.82242426,-793.320188,-793.358657,8
153935,c1nc(c(=O)[nH]n1)Cl,2.1843,58.870595792102,-0.371435,0.037137,0.40857200000000005,0.06066,21.961,-813.239525,-814.70643397,-813.171816,-813.209909,8
153936,ClC1=NC=NOC1=N,2.6755,58.34975091432,-0.38705,0.022852,0.409902,0.058606,22.781,-813.169425,-814.63699302,-813.10348,-813.142494,8
153937,c1nc(c(=O)on1)Cl,2.54,54.272916699489,-0.417207,0.008492,0.425699,0.046598,21.68,-833.009609,-834.52195965,-832.955889,-832.994278,8
153938,c1cc(nnc1O)Cl,3.0818,62.313774320437,-0.36358,0.065614,0.429194,0.071407,23.374,-797.231642,-798.65919154,-797.153036,-797.19126,8
153939,c1cc(nnc1Cl)Cl,4.2131,68.223628811765,-0.381487,0.05583,0.437317,0.056769,23.19,-1181.143778,-1182.95969908,-1181.079599,-1181.118929,8
153940,ClC1=NNC(=N)C=C1,2.4516,68.80666650481,-0.318786,0.060904,0.37969,0.084212,24.382,-777.400642,-778.78399286,-777.308982,-777.347737,8
153941,ClC1=NNC(=N)C=N1,1.6601,64.532576774676,-0.333721,0.04244,0.37616099999999997,0.072147,23.437,-793.391317,-794.81382879,-793.311839,-793.350526,8
153942,ClC1=NNC(=N)N=C1,1.0947,64.707044550429,-0.337802,0.045186,0.382988,0.072338,23.381,-793.39642,-794.81863252,-793.316716,-793.355617,8
153943,c1cc(n[nH]c1=O)Cl,1.7663,62.946751620612,-0.355447,0.050214,0.405661,0.072201,23.143,-797.244275,-798.67223624,-797.164865,-797.203176,8
153944,c1c(=O)[nH]nc(n1)Cl,0.6263,58.811569008202,-0.368727,0.030464,0.399191,0.060136,22.222,-813.23279,-814.69985884,-813.165566,-813.203753,8
153945,c1c(n[nH]c(=O)n1)Cl,2.649,58.936797607,-0.378174,0.032615,0.410789,0.060198,22.199,-813.236224,-814.70291734,-813.168896,-813.207297,8
153946,ClC1=NNC=CC1=N,4.0922,68.684855502557,-0.312626,0.098114,0.41074,0.084409,24.482,-777.396128,-778.77883513,-777.304282,-777.342899,8
153947,ClC1=NOC(=N)C=C1,2.3599,63.788593761672,-0.362107,0.041336,0.403443,0.070225,23.919,-797.17791,-798.60586959,-797.100221,-797.139143,8
153948,ClC1=NOC(=N)C=N1,0.9532,59.416516017378,-0.386887,0.023435,0.41032199999999996,0.058301,22.911,-813.168902,-814.63550625,-813.10325,-813.142175,8
153949,ClC1=NOC(=N)N=C1,2.0712,59.436673121076,-0.386611,0.02258,0.40919099999999997,0.058139,22.982,-813.166748,-814.6337343,-813.101173,-813.14093,8
153950,c1cc(=O)onc1Cl,4.4237,58.331039956776,-0.396051,0.023641,0.419692,0.058138,22.865,-817.014932,-818.48841638,-816.949521,-816.988072,8
153951,c1c(=O)onc(n1)Cl,2.3118,54.118380859738,-0.415533,0.002669,0.41820199999999996,0.046151,21.899,-833.002867,-834.51481367,-832.949561,-832.988076,8
153952,c1c(noc(=O)n1)Cl,4.031,54.154000406942,-0.424906,0.005159,0.43006500000000003,0.046069,21.958,-833.005439,-834.51740074,-832.952132,-832.991183,8
153953,ClC1=NOC=CC1=N,3.9466,63.366788085361,-0.359488,0.073516,0.43300399999999994,0.070801,23.539,-797.168745,-798.59593029,-797.090622,-797.12918,8
153954,c1conc(c1=O)Cl,3.1435,58.813796868792,-0.393046,0.053387,0.446433,0.058477,22.649,-817.000243,-818.47454861,-816.934566,-816.972921,8
153955,ClC1=NOC=NC1=N,2.2091,58.373869132367,-0.392868,0.06538,0.458248,0.059099,22.538,-813.178175,-814.64278912,-813.11184,-813.150464,8
153956,c1nc(=O)c(no1)Cl,2.3843,53.683838509432,-0.431796,0.043861,0.475657,0.046674,21.659,-833.006461,-834.51753743,-832.952663,-832.991165,8
153957,ClC1=NON=CC1=N,3.113,59.618401766116,-0.392007,0.042865,0.434872,0.057979,23.031,-813.119363,-814.58890398,-813.054082,-813.092696,8
153958,c1c(=O)c(non1)Cl,0.9942,55.177213482467,-0.4219,0.020309,0.442209,0.045624,22.147,-832.946663,-834.46323603,-832.893863,-832.932248,8
153959,ClC1=NON=NC1=N,2.3917,56.946644161681,-0.409722,0.027329,0.43705099999999997,0.044359,23.696,-829.090304,-830.60450467,-829.038131,-829.078271,8
153960,c1(=O)c(nonn1)Cl,0.6839,52.502520654433,-0.432624,0.003343,0.435967,0.031856,22.84,-848.917416,-850.47733506,-848.877832,-848.917851,8
153961,CC(=O)CC(Cl)(Cl)Cl,3.3652,69.358901578409,-0.425077,0.133608,0.558685,0.083785,31.963,-1608.346186,-1610.58156241,-1608.251931,-1608.298814,8
153962,C(C(=O)N)C(Cl)(Cl)Cl,2.6016,66.394160820866,-0.423418,0.130949,0.554367,0.074348,31.11,-1624.368041,-1626.64503363,-1624.283759,-1624.329089,8
153963,CC(C)CC(Cl)(Cl)Cl,1.7293,80.483303174938,-0.438148,0.152703,0.590851,0.131627,35.361,-1573.73481,-1575.86726779,-1573.592253,-1573.639494,8
153964,CC(O)CC(Cl)(Cl)Cl,0.9316,72.979658128752,-0.441727,0.142576,0.584303,0.108409,33.888,-1609.548051,-1611.76595104,-1609.429111,-1609.47532,8
153965,CN(C)CC(Cl)(Cl)Cl,2.1653,77.321977488953,-0.363325,0.158963,0.522288,0.119871,34.446,-1589.709449,-1591.8843647,-1589.578605,-1589.625796,8
153966,CC(C)(C)C(Cl)(Cl)Cl,1.7374,79.929155585065,-0.436263,0.152195,0.588458,0.130832,36.559,-1573.740062,-1575.86836219,-1573.598368,-1573.643915,8
153967,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,0.0,73.413041154524,-0.44911,0.137024,0.586134,0.018132,30.567,-2832.93413,-2836.48633288,-2832.905886,-2832.951787,8
153968,CC(C)(C(Cl)(Cl)Cl)N,2.5786,76.058649142702,-0.404486,0.153042,0.557528,0.119666,36.279,-1589.732349,-1591.89960147,-1589.60184,-1589.64745,8
153969,CC(C)(C(Cl)(Cl)Cl)O,1.3991,72.536754050918,-0.442971,0.148573,0.5915440000000001,0.107243,35.223,-1609.553527,-1611.76780694,-1609.435666,-1609.480948,8
153971,CC(C#N)C(Cl)(Cl)Cl,2.5757,69.20148163261,-0.455957,0.130307,0.586264,0.073904,30.967,-1587.320673,-1589.51504404,-1587.236735,-1587.281632,8
153973,NC(C#N)C(Cl)(Cl)Cl,5.5643,65.567941013545,-0.444042,0.125815,0.5698570000000001,0.062559,30.633,-1603.30783,-1605.5410992,-1603.235184,-1603.280565,8
153978,C(=O)C(=O)C(Cl)(Cl)Cl,0.5669,59.763402850729,-0.441018,0.032279,0.473297,0.037226,27.942,-1642.933845,-1645.26817388,-1642.887066,-1642.931525,8
153979,OC(C=O)C(Cl)(Cl)Cl,2.8071,62.808010624323,-0.437722,0.111955,0.549677,0.060773,30.229,-1644.144405,-1646.46144886,-1644.073745,-1644.118588,8
153980,CC(C=O)C(Cl)(Cl)Cl,1.4437,70.025142008917,-0.431555,0.122257,0.553812,0.084164,31.822,-1608.341385,-1610.57314815,-1608.246866,-1608.293153,8
153981,CN=C(C(Cl)(Cl)Cl)N,3.3174,71.717069979509,-0.376676,0.130169,0.506845,0.084805,33.212,-1604.508654,-1606.74304202,-1604.413189,-1604.459784,8
153982,C(C(=O)C(Cl)(Cl)Cl)O,1.3022,62.312169852331,-0.449367,0.086143,0.53551,0.061057,30.227,-1644.146959,-1646.46708404,-1644.07589,-1644.121484,8
153983,CCC(=O)C(Cl)(Cl)Cl,2.0222,69.835111903085,-0.435882,0.102847,0.538729,0.08426,31.829,-1608.342827,-1610.57840842,-1608.248131,-1608.294834,8
153984,CNC(=N)C(Cl)(Cl)Cl,3.722,71.550108348292,-0.370136,0.134715,0.504851,0.086135,32.063,-1604.501376,-1606.73368359,-1604.405018,-1604.450261,8
153985,COC(=O)C(Cl)(Cl)Cl,2.3202,62.248162680033,-0.451185,0.115331,0.566516,0.061486,29.64,-1644.162867,-1646.48427314,-1644.091285,-1644.137463,8
153986,NC(CO)C(Cl)(Cl)Cl,0.9427,68.667098121626,-0.407534,0.141331,0.548865,0.098299,33.205,-1625.540003,-1627.79528599,-1625.431471,-1625.476522,8
153987,OCC(O)C(Cl)(Cl)Cl,1.0653,64.965965396193,-0.439099,0.147284,0.586383,0.084774,32.777,-1645.350842,-1647.65101988,-1645.255522,-1645.301834,8
153988,CC(CO)C(Cl)(Cl)Cl,1.8976,72.348271588253,-0.438095,0.151558,0.589653,0.108365,34.235,-1609.544275,-1611.75908284,-1609.42512,-1609.471542,8
153989,CCC(C)C(Cl)(Cl)Cl,2.9062,80.178725344358,-0.436421,0.155141,0.591562,0.131564,35.559,-1573.736755,-1575.86827524,-1573.594131,-1573.641282,8
153990,CCC(N)C(Cl)(Cl)Cl,0.6071,76.589153789217,-0.40987,0.151488,0.561358,0.121016,34.959,-1589.733751,-1591.9043643,-1589.601939,-1589.648273,8
153991,CCC(O)C(Cl)(Cl)Cl,1.5495,72.405058344832,-0.44397,0.148678,0.592648,0.1084,34.063,-1609.544198,-1611.7607509,-1609.425151,-1609.471414,8
153992,CNC(C)C(Cl)(Cl)Cl,2.6021,75.987560493586,-0.37187,0.156813,0.528683,0.119974,35.488,-1589.714882,-1591.88791513,-1589.583788,-1589.630819,8
153993,COC(C)C(Cl)(Cl)Cl,2.2128,72.936520865214,-0.430023,0.155887,0.5859099999999999,0.10755,33.943,-1609.531579,-1611.75049415,-1609.413149,-1609.460004,8
153999,C(CC(Cl)(Cl)Cl)C#N,2.2421,69.675651685117,-0.458138,0.135561,0.593699,0.07462,30.077,-1587.325312,-1589.52284049,-1587.240855,-1587.286122,8
154000,C(CC(Cl)(Cl)Cl)C=O,1.7542,69.897600365944,-0.437543,0.137413,0.574956,0.084702,30.924,-1608.344641,-1610.57888901,-1608.249819,-1608.295954,8
154001,C(C(Cl)(Cl)Cl)NC=O,2.9222,67.056034195223,-0.417993,0.143079,0.561072,0.074788,29.89,-1624.360055,-1626.63651261,-1624.275463,-1624.320582,8
154002,ClC(Cl)(Cl)COC=N,2.2881,67.010660941169,-0.426282,0.154292,0.580574,0.074525,29.621,-1624.328292,-1626.60427057,-1624.243992,-1624.289359,8
154003,C(C(Cl)(Cl)Cl)OC=O,0.5152,62.806087690521,-0.451067,0.145575,0.596642,0.062151,28.647,-1644.168506,-1646.48825216,-1644.096651,-1644.143591,8
154006,C(CC(Cl)(Cl)Cl)CO,3.1919,72.699298894733,-0.436735,0.156737,0.593472,0.108959,33.325,-1609.5447,-1611.76138191,-1609.425096,-1609.472074,8
154007,CCCCC(Cl)(Cl)Cl,1.8632,80.314450246695,-0.439197,0.154099,0.593296,0.132157,34.721,-1573.735825,-1575.86935853,-1573.592728,-1573.640395,8
154008,CCNCC(Cl)(Cl)Cl,2.3926,76.804517918689,-0.381497,0.157277,0.538774,0.120717,34.136,-1589.718099,-1591.89277037,-1589.586513,-1589.634272,8
154009,CCOCC(Cl)(Cl)Cl,2.5707,73.472138996521,-0.436985,0.156877,0.593862,0.107984,33.014,-1609.531121,-1611.75253605,-1609.412333,-1609.460075,8
154010,COCCC(Cl)(Cl)Cl,2.4119,73.095526275534,-0.425106,0.153989,0.5790949999999999,0.108188,32.956,-1609.52685,-1611.74820228,-1609.407904,-1609.455515,8
154011,CC1(CC1)C(Cl)(Cl)Cl,1.8043,77.082473283701,-0.422155,0.153902,0.576057,0.108858,32.627,-1572.505365,-1574.65190904,-1572.386643,-1572.430824,8
154012,CC1(CN1)C(Cl)(Cl)Cl,0.9728,73.216465017711,-0.405766,0.146528,0.5522940000000001,0.097675,31.667,-1588.491281,-1590.67780687,-1588.383861,-1588.427967,8
154013,CC1(CO1)C(Cl)(Cl)Cl,2.087,69.181997142729,-0.442841,0.150903,0.593744,0.084842,30.934,-1608.305491,-1610.5395159,-1608.210955,-1608.255127,8
154014,C1CC1(C(Cl)(Cl)Cl)N,0.626,73.5194197004,-0.409439,0.15059,0.560029,0.098169,32.067,-1588.50175,-1590.68774246,-1588.393949,-1588.437553,8
154015,C1CC1(C(Cl)(Cl)Cl)O,1.4452,69.81801250342,-0.421855,0.147973,0.569828,0.085273,31.243,-1608.314062,-1610.54650313,-1608.219285,-1608.262725,8
154016,OC1CC1C(Cl)(Cl)Cl,0.9885,69.87986392323,-0.414379,0.149517,0.563896,0.085493,31.085,-1608.310593,-1610.54442755,-1608.21539,-1608.259733,8
154017,CC1CC1C(Cl)(Cl)Cl,1.971,77.646656129165,-0.421772,0.15538,0.577152,0.108898,32.408,-1572.505116,-1574.65425892,-1572.386166,-1572.431129,8
154018,CC1NC1C(Cl)(Cl)Cl,1.2956,73.895096711998,-0.405873,0.147896,0.553769,0.097718,31.451,-1588.491677,-1590.68066677,-1588.384057,-1588.428818,8
154019,CC1OC1C(Cl)(Cl)Cl,2.3014,69.935817379815,-0.445296,0.151164,0.59646,0.084915,30.708,-1608.306221,-1610.54276179,-1608.211458,-1608.256266,8
154020,CN1CC1C(Cl)(Cl)Cl,1.1312,74.061370353158,-0.380793,0.148158,0.528951,0.09724,31.428,-1588.470831,-1590.66192362,-1588.363682,-1588.408303,8
154021,C1CC1CC(Cl)(Cl)Cl,1.7436,76.801071084354,-0.423305,0.154147,0.577452,0.10958,31.601,-1572.501787,-1574.65058676,-1572.382394,-1572.427268,8
154022,ClC(Cl)(Cl)CC1CN1,2.273,73.050215661465,-0.399523,0.1477,0.547223,0.098519,30.532,-1588.485369,-1590.67375374,-1588.377226,-1588.421806,8
154023,ClC(Cl)(Cl)CC1CO1,0.7269,68.938713421912,-0.446992,0.143654,0.590646,0.085805,29.793,-1608.30216,-1610.53773002,-1608.20678,-1608.25135,8
154024,C1CN1CC(Cl)(Cl)Cl,2.482,73.552976785851,-0.394551,0.157416,0.551967,0.097929,30.421,-1588.476273,-1590.66607506,-1588.368707,-1588.413282,8
154025,C1CC(C1)C(Cl)(Cl)Cl,1.7917,76.953003926689,-0.439613,0.154597,0.59421,0.110485,30.6,-1572.508335,-1574.65548501,-1572.388362,-1572.432271,8
154026,ClC(Cl)(Cl)C1CCN1,1.1649,72.890863982937,-0.38435,0.149957,0.5343070000000001,0.099163,29.953,-1588.493223,-1590.68038847,-1588.38473,-1588.428188,8
154027,ClC(Cl)(Cl)C1CCO1,2.4996,69.067350563,-0.433953,0.153634,0.587587,0.086813,28.741,-1608.308521,-1610.54179207,-1608.21248,-1608.25601,8
154028,C1C(CO1)C(Cl)(Cl)Cl,1.2403,68.817687056446,-0.431107,0.142652,0.573759,0.08696,28.648,-1608.304398,-1610.53802923,-1608.208182,-1608.251956,8
154029,CC1=C(Cl)C(=N)C=CN1,5.7263,84.143431777466,-0.291719,0.124925,0.416644,0.123501,31.568,-800.595266,-802.02535963,-800.462221,-800.506928,9
154030,CC1=C(Cl)C(=N)C=CO1,3.0116,78.24668879168,-0.327962,0.106672,0.43463399999999996,0.110964,30.152,-820.398216,-821.87281862,-820.278109,-820.320712,9
154031,CC1=C(Cl)C(=N)N=CN1,6.8031,78.929973758812,-0.313603,0.114776,0.428379,0.111746,30.482,-816.595196,-818.06414005,-816.474131,-816.517363,9
154032,CC1=C(Cl)C(=N)N=CO1,4.3547,73.380234126434,-0.347185,0.100159,0.447344,0.099148,29.164,-836.400897,-837.91413092,-836.292723,-836.335257,9
154033,Cc1c(c(=O)nco1)Cl,1.5271,68.692233403274,-0.372238,0.085055,0.457293,0.086733,28.27,-856.236207,-857.79573424,-856.140531,-856.183038,9
154034,Cc1c(=O)cc[nH]c1Cl,5.1746,79.299251966962,-0.325861,0.115243,0.441104,0.11134,30.48,-820.43155,-821.90877285,-820.310984,-820.353737,9
154035,CC1=C(Cl)NC=NC1=N,5.0153,78.913365137587,-0.316037,0.118838,0.434875,0.111799,30.438,-816.592423,-818.06133575,-816.471464,-816.51397,9
154036,CC1=C(Cl)OC=CC1=N,2.2978,78.732833830825,-0.328518,0.1061,0.43461799999999995,0.111023,30.047,-820.394809,-821.86942979,-820.274736,-820.317004,9
154037,Cc1c(=O)ccoc1Cl,2.4618,73.687742076577,-0.361231,0.090749,0.45198000000000005,0.098502,29.216,-840.229181,-841.75102137,-840.121635,-840.164255,9
154038,CC1=C(Cl)OC=NC1=N,1.6711,73.73479221883,-0.344432,0.104331,0.448763,0.099362,29.015,-836.404446,-837.91700117,-836.296144,-836.338358,9
154039,Cc1c(=O)ncoc1Cl,3.3411,68.635411460958,-0.376879,0.086257,0.463136,0.086757,28.19,-856.235873,-857.79532207,-856.140209,-856.182643,9
154040,NC1=C(Cl)C(=N)C=CN1,6.0337,80.993589549691,-0.288638,0.128905,0.417543,0.112996,31.177,-816.591314,-818.06188318,-816.469262,-816.511105,9
154041,NC1=C(Cl)C(=N)C=CO1,4.3384,75.250572789432,-0.312797,0.120527,0.433324,0.100178,30.243,-836.399606,-837.91602359,-836.290502,-836.33219,9
154042,NC1=C(Cl)C(=N)N=CN1,7.4282,75.53140011743,-0.306168,0.132574,0.43874199999999997,0.101171,30.236,-832.594236,-834.10406803,-832.484088,-832.526,9
154043,NC1=C(Cl)C(=N)N=CO1,0.6076,70.712366140086,-0.323512,0.116879,0.44039100000000003,0.088306,29.311,-852.402135,-853.95776793,-852.304964,-852.346756,9
154044,c1coc(c(c1=O)Cl)N,5.6385,70.776069509416,-0.332506,0.103604,0.43611,0.087685,29.424,-856.232095,-857.79594491,-856.135551,-856.177174,9
154045,c1nc(=O)c(c(o1)N)Cl,1.7276,66.201730007807,-0.342536,0.100929,0.443465,0.075777,28.538,-872.238889,-873.84118641,-872.154266,-872.196117,9
154046,NC1=C(Cl)NC=CC1=N,3.9088,81.895177996593,-0.280443,0.127192,0.40763499999999997,0.112787,31.453,-816.585941,-818.05883858,-816.464031,-816.505987,9
154047,c1c[nH]c(c(c1=O)N)Cl,4.569,77.98715205377,-0.293709,0.111757,0.405466,0.100626,30.431,-836.42855,-837.95085653,-836.319013,-836.360599,9
154048,NC1=C(Cl)NC=NC1=N,5.2295,76.397547015371,-0.299282,0.123664,0.422946,0.101009,30.321,-832.586336,-834.09792159,-832.476354,-832.51824,9
154049,c1[nH]c(c(c(=O)n1)N)Cl,5.55,72.328880171848,-0.308063,0.110678,0.418741,0.088774,29.416,-852.432434,-853.99270888,-852.334833,-852.37644,9
154050,NC1=C(Cl)OC=CC1=N,1.7628,75.657951220698,-0.314077,0.105054,0.419131,0.100335,29.836,-836.387307,-837.90426449,-836.278189,-836.319653,9
154051,c1coc(c(c1=O)N)Cl,1.7893,72.137253697423,-0.318858,0.087029,0.405887,0.087841,29.173,-856.225507,-857.79259724,-856.128954,-856.170287,9
154052,NC1=C(Cl)OC=NC1=N,3.471,70.645240838534,-0.328629,0.101302,0.429931,0.088524,28.829,-852.39033,-853.9457819,-852.293128,-852.334603,9
154053,c1nc(=O)c(c(o1)Cl)N,3.132,66.923861287257,-0.331025,0.083896,0.414921,0.076001,28.237,-872.231894,-873.83664304,-872.147248,-872.188641,9
154054,OC1=C(Cl)C(=N)C=CN1,4.5571,75.315942225442,-0.29972,0.129897,0.429617,0.100834,29.817,-836.41381,-837.92918235,-836.304216,-836.345582,9
154055,OC1=C(Cl)NC=CC1=N,5.1963,77.587998451687,-0.288442,0.124225,0.412667,0.100369,30.237,-836.396196,-837.91377677,-836.28688,-836.328652,9
154056,ClC1=C(Cl)C(=N)C=CN1,5.5241,82.145876794461,-0.30372,0.117251,0.420971,0.086498,29.351,-1220.325307,-1222.22849793,-1220.229917,-1220.272254,9
154057,ClC1=C(Cl)C(=N)C=CO1,3.5919,76.387647405245,-0.33764,0.094616,0.432256,0.07389,27.847,-1240.124441,-1242.07212786,-1240.041954,-1240.083885,9
154058,OC1=C(Cl)C(=N)N=CO1,3.5192,65.350535019464,-0.347637,0.10609,0.453727,0.076504,27.293,-872.216095,-873.81489915,-872.131219,-872.172215,9
154059,ClC1=C(Cl)C(=N)N=CO1,2.7701,71.259715466094,-0.358771,0.085994,0.444765,0.06212,26.842,-1256.129781,-1258.11616066,-1256.059174,-1256.101116,9
154060,c1c[nH]c(c(c1=O)Cl)O,5.8971,70.599955286372,-0.330987,0.113191,0.44417799999999996,0.088729,28.594,-856.249572,-857.8116983,-856.152314,-856.193318,9
154061,c1c[nH]c(c(c1=O)O)Cl,6.4177,72.363130249677,-0.318519,0.108988,0.42750699999999997,0.08828,29.103,-856.233234,-857.79782587,-856.136258,-856.177603,9
154062,c1coc(c(c1=O)Cl)Cl,3.6331,71.61121298496,-0.36761,0.077252,0.444862,0.061551,26.935,-1259.958806,-1261.95371019,-1259.888777,-1259.930537,9
154063,c1nc(=O)c(c(o1)O)Cl,4.0774,60.844341501573,-0.372744,0.088016,0.46076,0.064207,26.284,-892.05281,-893.69783518,-891.98038,-892.021169,9
154064,c1nc(=O)c(c(o1)Cl)Cl,3.9179,66.775935266887,-0.381787,0.070658,0.452445,0.049728,25.934,-1275.964274,-1277.99690253,-1275.906165,-1275.947994,9
154065,CC1=C(Cl)C(=N)NC=C1,3.1148,84.8303737385,-0.286116,0.091168,0.37728399999999995,0.123798,31.157,-800.604395,-802.0357622,-800.471323,-800.514106,9
154066,CC1=C(Cl)C(=N)NC=N1,1.4288,79.521807911991,-0.316176,0.092786,0.408962,0.112301,29.94,-816.61046,-818.07994872,-816.489036,-816.531753,9
154067,CC1=C(Cl)C(=N)OC=C1,3.8805,79.073883532472,-0.310656,0.073003,0.383659,0.110388,30.36,-820.398322,-821.87519944,-820.278635,-820.32206,9
154068,CC1=C(Cl)C(=N)OC=N1,2.0562,74.85271950184,-0.333356,0.075135,0.408491,0.098782,29.3,-836.407241,-837.92171982,-836.299388,-836.342007,9
154069,Cc1c(c(=O)[nH]cn1)Cl,3.1616,74.493382681739,-0.338546,0.077406,0.415952,0.099888,28.888,-836.449898,-837.96472209,-836.341021,-836.383621,9
154070,Cc1c(c(=O)ocn1)Cl,2.9823,70.101608885284,-0.359474,0.059035,0.418509,0.086639,28.277,-856.248278,-857.80868087,-856.152701,-856.19522,9
154071,CC1=C(Cl)C=COC1=N,2.1955,79.635161495791,-0.312494,0.078995,0.391489,0.110624,30.293,-820.4053,-821.88137132,-820.285574,-820.327945,9
154072,CC1=C(Cl)N=CNC1=N,4.0444,79.826772623457,-0.315361,0.091321,0.406682,0.112152,29.981,-816.60639,-818.07654634,-816.48522,-816.527441,9
154073,Cc1c(=O)[nH]cnc1Cl,2.4097,74.525989308488,-0.342615,0.075855,0.41847,0.099971,28.818,-836.453114,-837.96874245,-836.344161,-836.386963,9
154074,CC1=C(Cl)N=COC1=N,1.5166,74.830972747324,-0.335135,0.071372,0.406507,0.099028,29.155,-836.41124,-837.9261744,-836.303246,-836.345521,9
154075,Cc1c(ncoc1=O)Cl,4.6409,70.101823817304,-0.362865,0.05583,0.418695,0.086759,28.182,-856.25138,-857.81263725,-856.155724,-856.198177,9
154076,NC1=C(Cl)C(=N)NC=C1,4.3183,82.038720673493,-0.281179,0.11158,0.392759,0.113077,31.363,-816.605914,-818.07985919,-816.483769,-816.525603,9
154077,NC1=C(Cl)C(=N)NC=N1,2.5633,77.036247934926,-0.298214,0.110222,0.40843599999999997,0.101481,30.177,-832.616965,-834.12961881,-832.506362,-832.548694,9
154078,NC1=C(Cl)C(=N)OC=C1,5.5811,77.058746551157,-0.298843,0.095621,0.39446400000000004,0.099733,30.591,-836.400618,-837.92070234,-836.291794,-836.333899,9
154079,NC1=C(Cl)C(=N)OC=N1,4.0189,72.571417930519,-0.313548,0.092458,0.406006,0.088208,29.423,-852.413126,-853.97178892,-852.315845,-852.35824,9
154080,c1[nH]c(=O)c(c(n1)N)Cl,4.1418,72.272200655061,-0.319526,0.099708,0.419234,0.089279,29.045,-852.458035,-854.0161192,-852.359853,-852.401774,9
154081,c1coc(=O)c(c1N)Cl,6.7008,72.776362951495,-0.320889,0.085798,0.40668699999999997,0.087313,29.654,-856.245987,-857.81217183,-856.149557,-856.192042,9
154082,c1nc(c(c(=O)o1)Cl)N,4.8758,68.46025267539,-0.336061,0.080767,0.416828,0.076225,28.261,-872.257821,-873.86225957,-872.172883,-872.214394,9
154083,NC1=C(Cl)C=COC1=N,2.6376,76.745353056469,-0.295489,0.084356,0.379845,0.099981,30.065,-836.395602,-837.91445441,-836.286804,-836.32837,9
154084,c1coc(=O)c(c1Cl)N,2.4188,72.707006824414,-0.301724,0.077501,0.379225,0.087579,29.428,-856.245548,-857.81163481,-856.149181,-856.190678,9
154085,NC1=C(Cl)N=CNC1=N,3.5396,78.264887543443,-0.281138,0.10651,0.387648,0.101123,30.256,-832.606558,-834.12187103,-832.496559,-832.538136,9
154086,c1[nH]c(=O)c(c(n1)Cl)N,1.5489,73.018922129574,-0.300671,0.092022,0.392693,0.089237,28.999,-852.452219,-854.01239385,-852.35432,-852.395553,9
154087,NC1=C(Cl)N=COC1=N,1.5409,73.317901407229,-0.29818,0.085047,0.383227,0.087981,29.436,-852.410671,-853.97077028,-852.313829,-852.355558,9
154088,c1nc(c(c(=O)o1)N)Cl,1.2439,68.37775501189,-0.317724,0.067726,0.38545,0.075892,28.363,-872.24985,-873.85536942,-872.165299,-872.206664,9
154089,[O-]C1=C(Cl)C=CNC1=[NH2+],8.0203,83.584612913204,-0.257869,0.093923,0.351792,0.099772,28.438,-836.41155,-837.9404018,-836.303413,-836.34413,9
154090,ClC1=C(Cl)C(=N)NC=C1,2.8385,83.15268420101,-0.300242,0.077038,0.37728,0.086929,28.897,-1220.340573,-1222.24532744,-1220.244934,-1220.286938,9
154091,ClC1=C(Cl)C(=N)NC=N1,2.2663,77.811142937027,-0.327368,0.07191,0.399278,0.07548,27.562,-1236.344971,-1238.28849925,-1236.26098,-1236.302728,9
154092,OC1=C(Cl)C=COC1=N,2.9538,72.939437215343,-0.307723,0.079983,0.387706,0.088074,28.13,-856.220594,-857.78451639,-856.124156,-856.164909,9
154093,ClC1=C(Cl)C(=N)OC=C1,3.4556,77.739575815875,-0.321944,0.062076,0.38402000000000003,0.073435,28.124,-1240.134853,-1242.08424313,-1240.052748,-1240.094849,9
154094,OC1=C(Cl)C(=N)OC=N1,2.7444,66.740031346023,-0.339671,0.075109,0.41478,0.076636,27.174,-872.22386,-873.82559651,-872.138899,-872.179776,9
154095,OC1=C(Cl)N=COC1=N,1.8359,66.978396080584,-0.332248,0.071487,0.40373499999999996,0.076275,27.451,-872.218045,-873.82020741,-872.133406,-872.174312,9
154096,ClC1=C(Cl)C(=N)OC=N1,2.5103,73.134472346568,-0.343495,0.054309,0.397804,0.061883,26.953,-1256.139846,-1258.12831284,-1256.069462,-1256.111355,9
154097,c1c[nH]c(=O)c(c1Cl)Cl,4.702,78.09271052387,-0.326224,0.066979,0.393203,0.074748,27.737,-1240.181379,-1242.13114466,-1240.098109,-1240.13982,9
154098,c1[nH]c(=O)c(c(n1)Cl)Cl,3.6661,73.178258580221,-0.350454,0.060487,0.410941,0.063159,26.507,-1256.183588,-1258.17247799,-1256.112079,-1256.153593,9
154099,c1coc(=O)c(c1Cl)Cl,4.0092,73.319697132839,-0.34676,0.045931,0.392691,0.061371,27.037,-1259.976095,-1261.97183534,-1259.906239,-1259.948022,9
154100,c1nc(c(c(=O)o1)Cl)O,3.241,63.673885466853,-0.352781,0.06248,0.415261,0.064327,26.299,-892.06806,-893.71516562,-891.995533,-892.036217,9
154101,c1nc(c(c(=O)o1)Cl)Cl,1.9969,68.733202834843,-0.36929,0.037738,0.407028,0.049787,25.905,-1275.980217,-1278.01484441,-1275.922098,-1275.963713,9
154102,CC1=C(Cl)C=CC(=N)O1,1.7762,80.449624406163,-0.30966,0.075719,0.38537899999999997,0.110253,30.509,-820.403217,-821.88056818,-820.283745,-820.326468,9
154103,Cc1c(ccc(=O)[nH]1)Cl,2.9614,80.448574511502,-0.312374,0.07939,0.391764,0.111457,30.116,-820.445924,-821.92322583,-820.325302,-820.36824,9
154104,CC1=C(Cl)C=NC(=N)N1,3.9925,81.860028379346,-0.307251,0.07705,0.384301,0.11184,30.198,-816.602481,-818.0741077,-816.481334,-816.524985,9
154105,CC1=C(Cl)C=NC(=N)O1,3.9869,76.221932545116,-0.336938,0.060986,0.397924,0.098285,29.529,-836.396915,-837.91461576,-836.289467,-836.332504,9
154106,Cc1c(cnc(=O)o1)Cl,0.217,71.664620162783,-0.363163,0.045828,0.408991,0.086081,28.586,-856.239191,-857.80309064,-856.144077,-856.186959,9
154107,CC1=C(Cl)N=CC(=N)N1,5.4889,82.917599887049,-0.296397,0.069867,0.36626400000000003,0.111455,30.376,-816.591937,-818.06591104,-816.471221,-816.514493,9
154108,CC1=C(Cl)N=CC(=N)O1,2.6305,76.452087844659,-0.325364,0.05629,0.381654,0.098208,29.582,-836.392962,-837.91075993,-836.285646,-836.328331,9
154109,Cc1c(ncc(=O)[nH]1)Cl,3.7079,77.074146532408,-0.322198,0.05877,0.380968,0.099323,29.228,-836.433906,-837.95280176,-836.325514,-836.36861,9
154110,Cc1c(ncc(=O)o1)Cl,1.9994,72.294102694038,-0.344865,0.037234,0.38209899999999997,0.085975,28.588,-856.23067,-857.79545163,-856.135744,-856.178232,9
154111,CC1=C(Cl)NC(=N)C=N1,3.0648,82.076763236247,-0.301751,0.079509,0.38126,0.111184,30.614,-816.587593,-818.05979923,-816.467141,-816.510051,9
154112,CC1=C(Cl)NC(=N)N=C1,3.1872,82.211422900882,-0.307849,0.076938,0.384787,0.111633,30.208,-816.600456,-818.07233077,-816.479534,-816.522924,9
154113,Cc1ccc(=O)[nH]c1Cl,3.4456,80.79722367496,-0.314093,0.081435,0.395528,0.111296,30.148,-820.443622,-821.92113484,-820.323101,-820.366567,9
154114,Cc1c([nH]c(=O)cn1)Cl,2.8315,77.178217781717,-0.324762,0.06268,0.387442,0.099251,29.302,-836.432261,-837.95049665,-836.323953,-836.366729,9
154115,CC1=C(Cl)OC(=N)C=C1,2.5747,81.115333626994,-0.30973,0.077427,0.387157,0.110124,30.49,-820.399832,-821.87757596,-820.280435,-820.323471,9
154116,CC1=C(Cl)OC(=N)C=N1,1.4129,76.887324859198,-0.326407,0.059814,0.386221,0.098151,29.584,-836.39047,-837.90782986,-836.283182,-836.325998,9
154117,CC1=C(Cl)OC(=N)N=C1,3.8916,77.16427834926,-0.336501,0.059582,0.396083,0.097926,29.603,-836.393605,-837.91276202,-836.286358,-836.330495,9
154118,Cc1ccc(=O)oc1Cl,4.3762,76.932646269463,-0.33085,0.058558,0.389408,0.09783,29.509,-840.240058,-841.76520151,-840.133036,-840.176467,9
154119,Cc1c(oc(=O)cn1)Cl,2.6087,73.013061048313,-0.34558,0.039482,0.385062,0.085911,28.595,-856.228005,-857.79268938,-856.1331,-856.175831,9
154120,Cc1cnc(=O)oc1Cl,5.1042,73.248994317225,-0.363297,0.043612,0.40690899999999997,0.085832,28.733,-856.236035,-857.80197048,-856.141096,-856.184147,9
154121,NC1=C(Cl)C=CC(=N)O1,3.236,80.022450428375,-0.285821,0.094576,0.380397,0.099225,30.776,-836.403784,-837.92563451,-836.295454,-836.337598,9
154122,c1cc(=O)oc(c1Cl)N,3.6904,76.751497513058,-0.303757,0.080995,0.384752,0.086738,29.978,-856.246606,-857.81617658,-856.150637,-856.193503,9
154123,NC1=C(Cl)C=NC(=N)O1,3.8831,76.31128176197,-0.314445,0.085398,0.39984299999999995,0.087778,29.502,-852.405631,-853.96765406,-852.308814,-852.351262,9
154124,c1c(c([nH]c(=O)n1)N)Cl,7.0686,74.019308355531,-0.323144,0.092948,0.416092,0.088495,29.466,-852.444487,-854.00490664,-852.346917,-852.389356,9
154125,c1c(c(oc(=O)n1)N)Cl,6.024,71.934709393022,-0.338926,0.071079,0.410005,0.07528,28.839,-872.24743,-873.85659247,-872.163266,-872.205244,9
154126,NC1=C(Cl)N=CC(=N)N1,5.7919,80.609781947568,-0.284483,0.087538,0.372021,0.100443,30.51,-832.586401,-834.10289629,-832.476996,-832.518798,9
154127,NC1=C(Cl)N=CC(=N)O1,4.4266,77.016552642704,-0.295655,0.072258,0.367913,0.087028,29.953,-852.392705,-853.95664143,-852.296637,-852.33878,9
154128,c1c(=O)[nH]c(c(n1)Cl)N,5.3312,76.61031090846,-0.301459,0.075499,0.37695799999999996,0.088399,29.447,-852.432216,-853.99596889,-852.335028,-852.376513,9
154129,c1c(=O)oc(c(n1)Cl)N,4.017,74.737392438845,-0.311808,0.055193,0.36700099999999997,0.074816,28.98,-872.232803,-873.84510778,-872.149094,-872.191005,9
154130,NC1=C(Cl)NC(=N)C=N1,3.16,79.261051415674,-0.278586,0.075135,0.353721,0.10033,30.697,-832.582399,-834.09696633,-832.473013,-832.51505,9
154131,NC1=C(Cl)NC(=N)N=C1,5.0563,78.434725585967,-0.292635,0.078621,0.371256,0.100241,30.596,-832.580022,-834.09355639,-832.470615,-832.513119,9
154132,c1cc(=O)[nH]c(c1N)Cl,1.3084,77.600163401997,-0.293733,0.078441,0.372174,0.100514,30.159,-836.435169,-837.95435555,-836.325741,-836.367472,9
154133,c1c(=O)[nH]c(c(n1)N)Cl,3.5974,74.868387267966,-0.296769,0.058201,0.35497,0.088503,29.313,-852.427691,-853.98875711,-852.330436,-852.371924,9
154134,NC1=C(Cl)OC(=N)C=C1,3.3378,77.46513882243,-0.294806,0.075338,0.37014400000000003,0.099429,30.358,-836.392086,-837.91093499,-836.283653,-836.325674,9
154135,NC1=C(Cl)OC(=N)C=N1,2.1559,73.913194506386,-0.301194,0.05643,0.357624,0.087427,29.555,-852.385786,-853.94542823,-852.289467,-852.331384,9
154136,NC1=C(Cl)OC(=N)N=C1,4.5305,73.703392141092,-0.317174,0.059866,0.37704000000000004,0.087311,29.463,-852.385119,-853.94484093,-852.288832,-852.331208,9
154137,c1cc(=O)oc(c1N)Cl,5.1272,73.596269755666,-0.312248,0.057631,0.369879,0.087242,29.372,-856.232477,-857.79872149,-856.136407,-856.178093,9
154138,c1c(=O)oc(c(n1)N)Cl,1.9371,70.706283529699,-0.315186,0.035403,0.35058900000000004,0.075186,28.583,-872.223189,-873.83099852,-872.139312,-872.180816,9
154139,c1c(c(oc(=O)n1)Cl)N,5.9072,70.016003460047,-0.334861,0.042366,0.37722700000000003,0.075067,28.604,-872.227038,-873.83388764,-872.143136,-872.185191,9
154140,OC1=C(Cl)NC(=N)C=C1,1.5754,78.213279414686,-0.283666,0.082025,0.365691,0.100205,30.111,-836.405803,-837.92470687,-836.296751,-836.338376,9
154141,OC1=C(Cl)C=CC(=N)O1,2.3613,73.5873265176,-0.306727,0.082714,0.38944100000000004,0.087564,28.639,-856.218436,-857.78265757,-856.12231,-856.163573,9
154142,ClC1=C(Cl)C=CC(=N)O1,3.2322,79.075581556925,-0.320883,0.058502,0.379385,0.073219,28.211,-1240.127996,-1242.07979179,-1240.046064,-1240.088383,9
154143,c1cc(=O)[nH]c(c1O)Cl,3.4721,73.956320049789,-0.305026,0.069808,0.374834,0.087855,29.07,-856.245746,-857.8104334,-856.149081,-856.190809,9
154144,c1cc(=O)oc(c1Cl)O,4.5352,69.854080808583,-0.329451,0.065329,0.39478,0.075407,27.628,-876.059138,-877.67081883,-875.975348,-876.016285,9
154145,c1cc(=O)oc(c1Cl)Cl,2.949,74.672068020597,-0.34354,0.044953,0.38849300000000003,0.06098,27.269,-1259.973041,-1261.97119302,-1259.90352,-1259.94546,9
154146,OC1=C(Cl)C=NC(=N)N1,1.2581,73.926575632255,-0.314426,0.091525,0.40595099999999995,0.08881,28.476,-852.41016,-853.96840322,-852.312776,-852.354197,9
154147,ClC1=C(Cl)C=NC(=N)N1,1.7263,79.907201613555,-0.320445,0.063415,0.38386,0.074798,27.968,-1236.334018,-1238.27871466,-1236.250537,-1236.292833,9
154148,OC1=C(Cl)C=NC(=N)O1,3.6318,69.886752213412,-0.336773,0.068825,0.405598,0.076094,27.337,-872.216269,-873.82065224,-872.131745,-872.173152,9
154149,ClC1=C(Cl)C=NC(=N)O1,2.3476,75.081744193459,-0.347489,0.044734,0.392223,0.061466,27.119,-1256.127659,-1258.11904246,-1256.057578,-1256.100105,9
154150,OC1=C(Cl)C=NC(=O)O1,5.1514,65.923375046605,-0.363728,0.053061,0.41678899999999997,0.063382,26.841,-892.056573,-893.70861333,-891.984789,-892.026013,9
154151,c1c(c(oc(=O)n1)Cl)Cl,3.4869,71.222594874189,-0.37305,0.029291,0.402341,0.048865,26.515,-1275.967101,-1278.00604159,-1275.909699,-1275.95193,9
154152,ClC1=C(Cl)N=CC(=N)N1,1.2443,80.884068709286,-0.309299,0.056561,0.36585999999999996,0.074435,28.158,-1236.323316,-1238.27050392,-1236.240222,-1236.282343,9
154153,OC1=C(Cl)N=CC(=N)O1,1.8036,71.27623238716,-0.315985,0.055259,0.371244,0.075364,27.854,-872.20119,-873.80736434,-872.11734,-872.158597,9
154154,ClC1=C(Cl)N=CC(=N)O1,1.4019,74.850509158892,-0.336102,0.041927,0.378029,0.061137,27.309,-1256.12167,-1258.11332707,-1256.051949,-1256.094104,9
154155,c1c(=O)oc(c(n1)Cl)O,2.5144,67.011887164594,-0.340079,0.039172,0.379251,0.063316,26.691,-892.045077,-893.6988091,-891.973541,-892.014228,9
154156,c1c(=O)oc(c(n1)Cl)Cl,0.9488,71.374293640862,-0.354435,0.021593,0.37602800000000003,0.048903,26.33,-1275.958389,-1277.99768552,-1275.901089,-1275.942875,9
154157,CC1=CC(=N)C(Cl)=CN1,5.691,84.858830081242,-0.291955,0.124119,0.416074,0.123624,31.56,-800.595494,-802.02594433,-800.462529,-800.505226,9
154158,CC1=CC(=N)C(Cl)=CO1,4.0715,78.850695968009,-0.328362,0.104959,0.43332099999999996,0.111021,30.128,-820.398155,-821.87319138,-820.278092,-820.320294,9
154159,Cc1c[nH]c(cc1=O)Cl,5.302,79.933607976628,-0.326667,0.114851,0.44151799999999997,0.111304,30.49,-820.431574,-821.90920382,-820.311132,-820.353493,9
154160,CC1=CNC(Cl)=NC1=N,4.5846,79.802767739018,-0.317274,0.123981,0.441255,0.111981,30.422,-816.604935,-818.07508874,-816.483859,-816.52615,9
154161,Cc1c[nH]c(nc1=O)Cl,6.5033,74.623810678233,-0.351749,0.108024,0.459773,0.099608,29.406,-836.438768,-837.95555004,-836.330174,-836.372427,9
154162,CC1=COC(Cl)=CC1=N,2.7838,79.012614844581,-0.330092,0.106993,0.437085,0.110977,30.065,-820.393314,-821.86831954,-820.273371,-820.315373,9
154163,Cc1coc(cc1=O)Cl,2.6792,74.329674765063,-0.365825,0.090532,0.456357,0.09853,29.213,-840.229363,-841.75163916,-840.121897,-840.164015,9
154164,CC1=COC(Cl)=NC1=N,4.6688,73.940641127622,-0.355427,0.100875,0.456302,0.099166,29.081,-836.39733,-837.91174815,-836.289318,-836.331298,9
154165,Cc1coc(nc1=O)Cl,4.3,69.170861743985,-0.388516,0.085637,0.474153,0.086772,28.206,-856.237002,-857.79779952,-856.141417,-856.183499,9
154166,CC1=NC(=N)C(Cl)=CN1,6.4674,79.550968737341,-0.311038,0.120132,0.43117,0.111645,30.623,-816.600433,-818.06955249,-816.479476,-816.522593,9
154167,CC1=NC(=N)C(Cl)=CO1,3.8041,73.897508812287,-0.345356,0.103362,0.448718,0.099024,29.297,-836.405183,-837.91876586,-836.29713,-836.339628,9
154168,Cc1nc(=O)c(co1)Cl,1.1699,68.952395537872,-0.376923,0.084311,0.46123400000000003,0.086547,28.419,-856.236996,-857.7973532,-856.141493,-856.184049,9
154169,NC1=CC(=N)C(Cl)=CN1,6.8198,81.358938328228,-0.291819,0.130169,0.42198800000000003,0.112819,31.315,-816.589411,-818.05986582,-816.467503,-816.509505,9
154170,NC1=CC(=N)C(Cl)=CO1,1.9478,76.210608118053,-0.316425,0.116917,0.433342,0.099963,30.322,-836.394087,-837.91070594,-836.285183,-836.327006,9
154171,c1c(=O)c(coc1N)Cl,6.0813,71.489274702125,-0.345732,0.101812,0.447544,0.087577,29.515,-856.2302,-857.7940958,-856.133763,-856.175466,9
154172,NC1=CNC(Cl)=CC1=N,3.1311,82.57074938754,-0.281606,0.127349,0.408955,0.112611,31.529,-816.584294,-818.05749673,-816.462569,-816.50458,9
154173,c1c(=O)c(c[nH]c1Cl)N,0.834,78.886409082836,-0.295684,0.111957,0.40764100000000003,0.100459,30.491,-836.426969,-837.94979899,-836.31763,-836.359195,9
154174,NC1=CNC(Cl)=NC1=N,4.3823,78.479149606966,-0.290274,0.126647,0.416921,0.100951,30.56,-832.600729,-834.11619488,-832.49085,-832.532572,9
154175,c1c(c(=O)nc([nH]1)Cl)N,6.4818,73.294921321483,-0.311613,0.109863,0.42147599999999996,0.088686,29.503,-852.434339,-853.99616858,-852.336882,-852.37841,9
154176,NC1=COC(Cl)=CC1=N,3.5861,76.357035877109,-0.318586,0.105406,0.423992,0.100144,29.931,-836.385482,-837.90277556,-836.276551,-836.318083,9
154177,c1c(=O)c(coc1Cl)N,3.9927,72.998054007417,-0.326527,0.088096,0.414623,0.087637,29.275,-856.223934,-857.79182916,-856.127593,-856.168966,9
154178,NC1=COC(Cl)=NC1=N,2.5788,72.469261528597,-0.320734,0.10343,0.424164,0.08825,29.239,-852.400745,-853.96023186,-852.303778,-852.345244,9
154179,c1c(c(=O)nc(o1)Cl)N,4.5659,67.608104544933,-0.339847,0.085135,0.424982,0.075805,28.356,-872.231625,-873.83778927,-872.147196,-872.188587,9
154180,NC1=[NH+]C(=N)C(Cl)=C[N-]1,5.921,77.517143429883,-0.302369,0.108279,0.410648,0.101283,30.067,-832.608503,-834.11989269,-832.498351,-832.540014,9
154181,NC1=NC(=N)C(Cl)=CO1,5.3576,70.524203431378,-0.341244,0.111371,0.452615,0.088242,29.433,-852.413301,-853.96805187,-852.316052,-852.358317,9
154182,c1c(c(=O)nc(o1)N)Cl,6.3568,65.659028984368,-0.37409,0.095242,0.46933199999999997,0.075841,28.498,-872.247342,-873.84870142,-872.162586,-872.204841,9
154183,OC1=CC(=N)C(Cl)=CN1,6.2031,76.590832035568,-0.300987,0.121243,0.42223,0.099947,30.376,-836.400894,-837.91572895,-836.291944,-836.33389,9
154184,OC1=CNC(Cl)=CC1=N,3.3204,79.528413056687,-0.29513,0.111481,0.406611,0.100893,29.178,-836.412507,-837.93373798,-836.303144,-836.344001,9
154185,ClC1=CC(=N)C(Cl)=CN1,4.691,82.802576633335,-0.306155,0.115241,0.421396,0.086442,29.418,-1220.327922,-1222.23164007,-1220.232587,-1220.275021,9
154186,ClC1=CC(=N)C(Cl)=CO1,2.0678,76.6499200511,-0.342942,0.091523,0.434465,0.073936,27.882,-1240.129937,-1242.07780333,-1240.047428,-1240.089352,9
154187,c1c(=O)c(c[nH]c1Cl)O,4.7117,73.867299635947,-0.323742,0.097412,0.421154,0.088833,28.11,-856.247235,-857.81414867,-856.150092,-856.190726,9
154188,c1c(=O)c(coc1Cl)Cl,3.1491,72.341832092747,-0.375332,0.075499,0.450831,0.061501,26.986,-1259.960694,-1261.95590131,-1259.89072,-1259.932552,9
154189,OC1=NC(=N)C(Cl)=CN1,5.2049,70.463253110591,-0.320685,0.114734,0.435419,0.089468,28.508,-852.429296,-853.98153165,-852.331315,-852.372505,9
154190,ClC1=NC(=N)C(Cl)=CN1,5.8721,77.349540541142,-0.332747,0.09876,0.43150700000000003,0.074733,28.349,-1236.332883,-1238.27667618,-1236.24943,-1236.291723,9
154191,OC1=NC(=N)C(Cl)=CO1,2.6506,65.312872895863,-0.354937,0.099116,0.454053,0.076977,27.026,-872.229935,-873.82648456,-872.144717,-872.185505,9
154192,ClC1=NC(=N)C(Cl)=CO1,2.304,72.087542728747,-0.362538,0.088683,0.45122100000000004,0.062101,26.917,-1256.13575,-1258.12285269,-1256.065178,-1256.107119,9
154193,c1c(c(=O)nc(o1)O)Cl,3.5782,60.519104885932,-0.386585,0.081137,0.467722,0.064621,26.059,-892.06335,-893.7063774,-891.990612,-892.031275,9
154194,c1c(c(=O)nc(o1)Cl)Cl,4.136,67.411927190739,-0.393581,0.068549,0.46213000000000004,0.049689,25.999,-1275.966973,-1278.00076529,-1275.908922,-1275.950777,9
154195,CC1=CC(=N)C=C(Cl)O1,3.2737,80.189677061255,-0.329042,0.108218,0.43726,0.110595,30.205,-820.397091,-821.87298799,-820.277422,-820.31977,9
154196,CC1=CC(=N)N=C(Cl)N1,6.6743,80.364454839899,-0.320204,0.117888,0.438092,0.111482,30.604,-816.598289,-818.0695039,-816.477562,-816.520358,9
154197,CC1=CC(=N)N=C(Cl)O1,5.1024,75.175569248263,-0.352918,0.102174,0.455092,0.098825,29.182,-836.401379,-837.91690601,-836.2936,-836.335916,9
154198,Cc1cc(=O)cc([nH]1)Cl,5.9277,79.972589079272,-0.330727,0.115012,0.445739,0.111032,30.602,-820.431236,-821.90924566,-820.310995,-820.353648,9
154199,Cc1cc(=O)cc(o1)Cl,3.5491,74.874624441989,-0.367586,0.092667,0.460253,0.098221,29.31,-840.231186,-841.75427706,-840.124007,-840.166226,9
154200,Cc1cc(=O)nc([nH]1)Cl,7.2218,74.800157033203,-0.357056,0.106958,0.464014,0.099343,29.508,-836.439168,-837.95639382,-836.330754,-836.373316,9
154201,Cc1cc(=O)nc(o1)Cl,5.1437,69.840700129488,-0.391686,0.087257,0.478943,0.086471,28.286,-856.239516,-857.80127537,-856.144193,-856.186415,9
154202,CC1=NC(=N)C=C(Cl)N1,5.1518,79.960427045408,-0.315293,0.12368,0.438973,0.111337,30.734,-816.603085,-818.07273814,-816.482397,-816.525573,9
154203,CC1=NC(=N)C=C(Cl)O1,2.7615,75.125754150054,-0.349242,0.102305,0.451547,0.098609,29.336,-836.401587,-837.91681589,-836.293929,-836.336573,9
154204,CC1=NC(=N)N=C(Cl)N1,6.541,74.891508774725,-0.346226,0.114405,0.460631,0.099695,29.569,-832.6075,-834.11658991,-832.498624,-832.54174,9
154205,CC1=NC(=N)N=C(Cl)O1,4.4656,70.099965522975,-0.378183,0.100292,0.478475,0.08702,28.228,-852.412544,-853.96605622,-852.316633,-852.359154,9
154206,Cc1nc(=O)cc(o1)Cl,3.9584,69.710266685667,-0.385568,0.087623,0.47319100000000003,0.086235,28.437,-856.239411,-857.80081073,-856.144227,-856.186783,9
154207,Cc1nc(=O)nc(o1)Cl,5.1211,64.786249433254,-0.435546,0.082983,0.518529,0.074446,27.39,-872.246536,-873.84600863,-872.163228,-872.206054,9
154208,NC1=CC(=N)C=C(Cl)N1,5.607,82.031556983956,-0.294836,0.132684,0.42752,0.112513,31.414,-816.591648,-818.06281997,-816.470026,-816.512107,9
154209,NC1=CC(=N)C=C(Cl)O1,2.9472,77.470953856327,-0.31368,0.114545,0.428225,0.09967,30.324,-836.395452,-837.91312701,-836.286835,-836.328744,9
154210,NC1=CC(=N)N=C(Cl)N1,5.8612,77.150798499265,-0.308795,0.129987,0.438782,0.100909,30.356,-832.601931,-834.1132455,-832.492049,-832.53404,9
154211,NC1=CC(=N)N=C(Cl)O1,6.3503,72.757419654487,-0.329313,0.119177,0.44849000000000006,0.087838,29.407,-852.400776,-853.95848735,-852.304077,-852.346014,9
154212,c1c(=O)cc([nH]c1N)Cl,3.5184,76.459523779385,-0.32792,0.119683,0.447603,0.100251,30.486,-836.428605,-837.94720997,-836.319378,-836.361284,9
154213,c1c(=O)cc(oc1N)Cl,4.978,72.173254538847,-0.345621,0.105172,0.450793,0.087235,29.543,-856.23128,-857.796303,-856.135186,-856.176973,9
154214,c1c([nH]c(nc1=O)Cl)N,2.1824,71.752673090646,-0.342855,0.12189,0.464745,0.088511,29.514,-852.436805,-853.99547543,-852.33942,-852.381305,9
154215,c1c(oc(nc1=O)Cl)N,6.7206,67.630746902343,-0.356663,0.104845,0.46150800000000003,0.075395,28.637,-872.240333,-873.84479694,-872.156118,-872.198045,9
154216,NC1=[NH+]C(=N)C=C(Cl)[N-]1,3.5868,78.79358180526,-0.308425,0.109459,0.41788400000000003,0.101204,30.215,-832.620084,-834.13385627,-832.509942,-832.551848,9
154217,NC1=NC(=N)C=C(Cl)O1,5.5241,71.699477042772,-0.34001,0.115754,0.45576399999999995,0.087905,29.45,-852.41565,-853.97174926,-852.318677,-852.361227,9
154218,NC1=NC(=N)N=C(Cl)N1,7.5757,71.434766686533,-0.339901,0.1263,0.466201,0.089218,29.393,-848.613193,-850.16319321,-848.515077,-848.557196,9
154219,NC1=NC(=N)N=C(Cl)O1,6.117,67.084827223466,-0.361517,0.113378,0.47489499999999996,0.076193,28.344,-868.421197,-870.01656725,-868.336061,-868.378665,9
154220,c1c(=O)nc(oc1Cl)N,5.2705,66.399728599018,-0.38297,0.098974,0.481944,0.075537,28.483,-872.249222,-873.85193014,-872.164773,-872.20706,9
154221,c1(nc(=O)nc(o1)Cl)N,6.738,61.875317367923,-0.411246,0.097632,0.5088779999999999,0.063972,27.296,-888.257477,-889.89871937,-888.184835,-888.226845,9
154222,OC1=CC(=N)C=C(Cl)N1,4.8358,77.3256694062,-0.305467,0.122642,0.42810899999999996,0.099759,30.376,-836.403091,-837.91848692,-836.294357,-836.336288,9
154223,ClC1=CC(=N)C=C(Cl)N1,3.4403,83.218793332319,-0.310203,0.11456,0.424763,0.086063,29.579,-1220.329488,-1222.23377751,-1220.234462,-1220.277104,9
154224,ClC1=CC(=N)C=C(Cl)O1,1.49,78.113268448177,-0.343269,0.094298,0.437567,0.073541,27.938,-1240.128439,-1242.07730824,-1240.04629,-1240.088409,9
154225,OC1=CC(=N)N=C(Cl)N1,5.4358,72.313496484848,-0.323175,0.120526,0.443701,0.087952,29.442,-852.411933,-853.96746246,-852.31507,-852.357067,9
154226,OC1=NC(=N)C=C(Cl)N1,1.236,71.214906540793,-0.324164,0.118545,0.442709,0.089162,28.593,-852.431516,-853.98458386,-852.333793,-852.375125,9
154227,ClC1=CC(=N)N=C(Cl)N1,4.9448,78.087390867241,-0.335428,0.102184,0.437612,0.074352,28.441,-1236.332069,-1238.27636914,-1236.248916,-1236.291482,9
154228,OC1=CC(=N)N=C(Cl)O1,7.0686,67.374809955323,-0.352458,0.109457,0.46191499999999996,0.075979,27.519,-872.213708,-873.81446953,-872.129328,-872.170508,9
154229,OC1=NC(=N)C=C(Cl)O1,1.805,66.751844317382,-0.354383,0.103134,0.457517,0.076721,26.999,-872.232054,-873.82974122,-872.147095,-872.187956,9
154230,ClC1=CC(=N)N=C(Cl)O1,3.3618,73.246359720323,-0.365935,0.08719,0.453125,0.061739,26.914,-1256.131556,-1258.12012278,-1256.061326,-1256.10345,9
154231,c1c(=O)cc([nH]c1O)Cl,5.0037,71.472976599344,-0.33803,0.114602,0.452632,0.088026,29.101,-856.246961,-857.80978985,-856.15028,-856.19165,9
154232,c1c(=O)cc(oc1Cl)Cl,2.1743,72.990239862817,-0.381965,0.078313,0.46027799999999996,0.06116,27.022,-1259.961715,-1261.95788255,-1259.892083,-1259.934012,9
154233,c1c(=O)nc(oc1O)Cl,2.6281,62.509255138418,-0.383658,0.091303,0.47496099999999997,0.063373,26.811,-892.053789,-893.7011432,-891.98205,-892.023229,9
154234,c1c(=O)nc(oc1Cl)O,2.6435,61.55269586315,-0.394874,0.084759,0.479633,0.064321,26.043,-892.06496,-893.70926622,-891.992526,-892.033258,9
154235,c1c(=O)nc(oc1Cl)Cl,3.4681,68.102629411174,-0.402315,0.071912,0.47422699999999995,0.049382,25.996,-1275.9688,-1278.00367202,-1275.91105,-1275.952995,9
154236,OC1=NC(=N)N=C(Cl)N1,7.0837,66.564942020694,-0.352506,0.112087,0.464593,0.076194,28.401,-868.419432,-870.0135401,-868.334169,-868.377456,9
154237,OC1=NC(=N)N=C(Cl)O1,4.5673,62.185778872075,-0.382159,0.098508,0.480667,0.064495,26.303,-888.231107,-889.86891743,-888.158391,-888.19943,9
154238,ClC1=NC(=N)N=C(Cl)O1,2.6555,68.42365777376,-0.394402,0.085961,0.480363,0.050082,25.823,-1272.141352,-1274.16838043,-1272.082933,-1272.124932,9
154239,c1(=O)nc(oc(n1)Cl)O,5.9725,57.042667984274,-0.44098,0.08083,0.52181,0.051993,25.401,-908.065003,-909.74883461,-908.004871,-908.046001,9
154240,c1(=O)nc(oc(n1)Cl)Cl,3.8888,63.301126379723,-0.451386,0.067347,0.518733,0.037567,24.948,-1291.974456,-1294.04740276,-1291.928612,-1291.970787,9
154241,ClC1=CC(=N)NC(=O)N1,0.834,71.711154762631,-0.346016,0.100369,0.446385,0.08962,28.214,-852.456717,-854.0108741,-852.358625,-852.399824,9
154242,ClC1=CC(=N)NC(=O)O1,1.7245,67.372114683568,-0.372138,0.088892,0.46103000000000005,0.076742,26.97,-872.255748,-873.85536458,-872.170722,-872.211721,9
154243,ClC1=CC(=N)OC(=O)O1,4.9361,63.590262762451,-0.389374,0.067646,0.45702,0.063439,26.134,-892.052204,-893.69808706,-891.980501,-892.021767,9
154244,ClC1=CC(=O)NC(=N)N1,4.4218,71.921892101363,-0.355209,0.092903,0.448112,0.089368,28.454,-852.449321,-854.00555786,-852.351405,-852.392766,9
154245,ClC1=CC(=O)NC(=N)O1,0.6776,67.454939415779,-0.382656,0.081371,0.46402699999999997,0.0764,27.184,-872.245917,-873.84803603,-872.161154,-872.202411,9
154246,c1c(=O)[nH]c(=O)[nH]c1Cl,2.9085,66.545443550497,-0.375047,0.0835,0.45854700000000004,0.077637,26.98,-872.300007,-873.89961525,-872.214129,-872.254937,9
154247,c1c(=O)[nH]c(=O)oc1Cl,1.4801,62.335965058797,-0.40249,0.07067,0.47316,0.06461,25.883,-892.097417,-893.74263476,-892.024704,-892.065407,9
154248,ClC1=CC(=O)OC(=N)O1,4.222,63.541046221376,-0.40251,0.063205,0.465715,0.063034,26.374,-892.048487,-893.69626526,-891.977088,-892.018779,9
154249,ClC1=NC(=N)NC(=O)N1,2.1379,66.933931282844,-0.383587,0.096682,0.480269,0.078016,26.971,-868.461187,-870.0551963,-868.37487,-868.415975,9
154250,ClC1=NC(=N)NC(=O)O1,1.374,62.808349689504,-0.404553,0.080291,0.484844,0.065322,25.749,-888.2694,-889.90805527,-888.195963,-888.23684,9
154251,ClC1=NC(=N)OC(=O)O1,0.4072,58.964513144416,-0.428043,0.065161,0.493204,0.051698,25.038,-908.062653,-909.74719928,-908.002856,-908.043992,9
154252,ClC1=NC(=O)NC(=N)N1,5.243,66.845354337237,-0.39624,0.0907,0.48694,0.077927,27.098,-868.45825,-870.05333864,-868.371986,-868.413152,9
154253,ClC1=NC(=O)NC(=N)O1,2.4613,62.476515330536,-0.421757,0.077851,0.499608,0.064833,25.973,-888.254833,-889.89518231,-888.1818,-888.222922,9
154254,ClC1=NC(=O)OC(=N)O1,4.2091,58.644096647464,-0.452701,0.057696,0.510397,0.051385,25.205,-908.055581,-909.74159529,-907.995988,-908.037565,9
154256,c1cnc(cc1C#N)Cl,1.5748,76.78092416687,-0.376622,0.039852,0.416474,0.077676,26.004,-798.201133,-799.65616578,-798.115388,-798.155945,9
154257,C#Cc1cc(ncn1)Cl,3.2164,78.499198783132,-0.3759,0.053592,0.429492,0.076478,26.713,-798.139886,-799.60149958,-798.055168,-798.096064,9
154258,c1c(ncnc1Cl)C#N,2.2581,71.68183965206,-0.409146,0.030223,0.439369,0.065903,24.969,-814.194997,-815.68848337,-814.121154,-814.161551,9
154260,c1cc(nc(c1)Cl)C#N,5.2924,76.944627316616,-0.372533,0.047245,0.419778,0.077633,25.999,-798.200876,-799.6562264,-798.115195,-798.15569,9
154261,C#Cc1ccnc(n1)Cl,3.744,78.836663709366,-0.370948,0.05024,0.421188,0.076324,26.746,-798.138955,-799.60130565,-798.054412,-798.095223,9
154262,c1cnc(nc1C#N)Cl,3.6533,71.862822670418,-0.400368,0.02768,0.428048,0.065737,24.995,-814.19339,-815.68761066,-814.119718,-814.16011,9
154263,C#Cc1cncc(n1)Cl,1.411,80.14655126278,-0.349614,0.053317,0.402931,0.076201,26.861,-798.132597,-799.595841,-798.048152,-798.088986,9
154264,c1c(nc(cn1)Cl)C#N,3.2561,72.922814156512,-0.383618,0.031341,0.414959,0.065678,25.068,-814.187758,-815.68279865,-814.114127,-814.154533,9
154265,C#Cc1nccc(n1)Cl,1.7226,78.982659851247,-0.366055,0.061195,0.42725,0.076317,26.779,-798.138435,-799.60059925,-798.053895,-798.094695,9
154266,c1cnc(nc1Cl)C#N,5.4214,71.784454902705,-0.40347,0.039083,0.442553,0.065881,24.931,-814.194214,-815.68805033,-814.120428,-814.16074,9
154267,C#Cc1ncnc(n1)Cl,1.5019,73.551000942444,-0.405147,0.042987,0.448134,0.064695,25.663,-814.137717,-815.63776359,-814.064924,-814.105626,9
154268,c1nc(nc(n1)Cl)C#N,3.039,66.588887610839,-0.448069,0.019576,0.467645,0.054138,23.897,-830.190716,-831.72236395,-830.128782,-830.169002,9
154269,CC1=CC(=N)NC(Cl)=N1,1.3099,80.826483367356,-0.321931,0.094495,0.416426,0.111946,30.093,-816.61189,-818.08352517,-816.490915,-816.533193,9
154270,CC1=CC(=N)OC(Cl)=C1,4.2663,81.870325391614,-0.311854,0.07956,0.39141400000000004,0.110134,30.439,-820.397373,-821.87628328,-820.278068,-820.320731,9
154271,CC1=CC(=N)OC(Cl)=N1,3.4802,76.436286803805,-0.34224,0.074994,0.417234,0.098595,29.289,-836.406452,-837.92412049,-836.298887,-836.341211,9
154272,Cc1cc(=O)[nH]c(c1)Cl,3.3351,80.832588284706,-0.318398,0.087428,0.405826,0.111258,30.205,-820.446032,-821.92394691,-820.325697,-820.368107,9
154273,Cc1cc(=O)[nH]c(n1)Cl,1.3647,75.35462516068,-0.353287,0.08353,0.436817,0.099709,29.038,-836.453697,-837.97074608,-836.34512,-836.387157,9
154274,Cc1cc(=O)oc(c1)Cl,4.5206,77.303829368647,-0.337038,0.066575,0.403613,0.09789,29.521,-840.243288,-841.76855487,-840.136362,-840.178805,9
154275,Cc1cc(=O)oc(n1)Cl,3.0203,71.887241567712,-0.37143,0.061174,0.432604,0.086305,28.412,-856.251164,-857.81500361,-856.156011,-856.198128,9
154276,CC1=CC(Cl)=CC(=N)O1,3.2068,81.470873020363,-0.312302,0.07745,0.38975200000000004,0.110224,30.473,-820.4073,-821.88533494,-820.287939,-820.330429,9
154277,CC1=CC(Cl)=NC(=N)N1,6.8814,82.274133192887,-0.320523,0.082972,0.403495,0.111421,30.443,-816.600382,-818.07419371,-816.479768,-816.522564,9
154278,CC1=CC(Cl)=NC(=N)O1,5.2864,77.510978807453,-0.346885,0.065317,0.412202,0.098336,29.493,-836.406253,-837.92595691,-836.298861,-836.341518,9
154279,Cc1cc(nc(=O)[nH]1)Cl,6.5555,76.880651937316,-0.353533,0.070648,0.424181,0.099646,29.095,-836.45164,-837.97002075,-836.343039,-836.385446,9
154280,Cc1cc(nc(=O)o1)Cl,2.2158,72.942166267075,-0.379445,0.050595,0.43004,0.086217,28.475,-856.249293,-857.81487329,-856.154168,-856.196577,9
154281,CC1=NC(=N)NC(Cl)=C1,3.8173,81.845352156377,-0.317831,0.087782,0.405613,0.110994,30.626,-816.594949,-818.06800771,-816.474682,-816.517743,9
154282,CC1=NC(=N)NC(Cl)=N1,3.3035,75.801434089149,-0.354654,0.085696,0.44035,0.099674,29.321,-832.607525,-834.11867768,-832.498824,-832.541393,9
154283,CC1=NC(=N)OC(Cl)=C1,3.9904,77.684421534445,-0.342301,0.06805,0.410351,0.098214,29.476,-836.40153,-837.92054193,-836.294185,-836.337194,9
154284,CC1=NC(=N)OC(Cl)=N1,1.7986,72.014480312165,-0.379721,0.064818,0.44453899999999996,0.086365,28.561,-852.411229,-853.96897498,-852.31589,-852.358547,9
154285,Cc1cc(oc(=O)n1)Cl,4.9426,73.673074396266,-0.373579,0.053314,0.42689299999999997,0.085561,28.873,-856.242119,-857.80862356,-856.14742,-856.190661,9
154286,Cc1nc(=O)oc(n1)Cl,3.0179,67.523931234355,-0.422959,0.048477,0.47143599999999997,0.074158,27.665,-872.253263,-873.85686739,-872.170206,-872.212811,9
154287,CC1=NC(Cl)=CC(=N)N1,1.9666,80.949596718422,-0.318041,0.089456,0.407497,0.111581,30.274,-816.60827,-818.08020926,-816.487527,-816.53031,9
154288,CC1=NC(Cl)=CC(=N)O1,2.5268,76.352835246934,-0.337562,0.07127,0.408832,0.09846,29.436,-836.414706,-837.93210723,-836.307202,-836.349734,9
154289,Cc1[nH]c(=O)cc(n1)Cl,4.242,75.775965174552,-0.350079,0.076446,0.426525,0.099656,29.019,-836.455319,-837.97281825,-836.346695,-836.389284,9
154290,Cc1nc(cc(=O)o1)Cl,3.1912,71.8254798081,-0.369175,0.055672,0.424847,0.086329,28.41,-856.255519,-857.8195255,-856.160296,-856.202628,9
154291,CC1=NC(Cl)=NC(=N)N1,6.6528,75.994287909337,-0.354336,0.078989,0.43332499999999996,0.099746,29.208,-832.608375,-834.1198961,-832.499529,-832.542658,9
154292,CC1=NC(Cl)=NC(=N)O1,4.5398,71.720312016014,-0.378703,0.059798,0.43850100000000003,0.086606,28.402,-852.414958,-853.97236601,-852.319388,-852.3621,9
154293,Cc1[nH]c(=O)nc(n1)Cl,5.7499,70.699466350888,-0.399101,0.066011,0.46511199999999997,0.087868,27.938,-852.458433,-854.01446497,-852.361662,-852.404577,9
154294,Cc1nc(nc(=O)o1)Cl,4.0333,67.097731499438,-0.424318,0.044429,0.46874699999999997,0.074472,27.409,-872.257601,-873.86052142,-872.174293,-872.216837,9
154295,NC1=CC(=N)NC(Cl)=N1,1.2953,78.790063663336,-0.29987,0.111246,0.41111600000000004,0.100776,30.555,-832.610396,-834.12538132,-832.500623,-832.542579,9
154296,NC1=CC(=N)OC(Cl)=C1,5.8945,79.813228654902,-0.2997,0.096909,0.396609,0.099182,30.798,-836.397552,-837.91962048,-836.289274,-836.331484,9
154297,NC1=CC(=N)OC(Cl)=N1,5.011,75.085129598918,-0.317028,0.096017,0.413045,0.087431,29.695,-852.411227,-853.97280526,-852.314611,-852.357636,9
154298,c1c(cc([nH]c1=O)Cl)N,4.6928,78.294918836565,-0.311789,0.102966,0.414755,0.100315,30.556,-836.446715,-837.96739648,-836.337439,-836.37927,9
154299,c1c(nc([nH]c1=O)Cl)N,3.1419,73.469763362641,-0.33006,0.102718,0.432778,0.088597,29.403,-852.45952,-854.02001514,-852.361875,-852.404507,9
154300,c1c(cc(oc1=O)Cl)N,6.4831,75.433093759448,-0.327472,0.088119,0.415591,0.08663,30.079,-856.24574,-857.81484459,-856.149847,-856.192976,9
154301,c1c(nc(oc1=O)Cl)N,5.0954,70.787012893458,-0.348008,0.08475,0.432758,0.075584,28.609,-872.259208,-873.86717621,-872.17485,-872.216634,9
154302,NC1=CC(Cl)=CC(=N)O1,4.8489,81.039500086536,-0.291524,0.096516,0.38804,0.099048,30.881,-836.407174,-837.92904349,-836.299036,-836.341222,9
154303,c1c(cc(=O)oc1N)Cl,5.0696,77.407738928011,-0.31222,0.083116,0.395336,0.086662,30.053,-856.25066,-857.81995773,-856.154845,-856.197404,9
154304,NC1=CC(Cl)=NC(=N)O1,7.3127,77.165678661678,-0.326119,0.090561,0.41668,0.086986,30.028,-852.410261,-853.97432359,-852.314051,-852.357004,9
154305,c1c([nH]c(=O)nc1Cl)N,8.3409,74.847644550425,-0.337335,0.095921,0.433256,0.088508,29.552,-852.452429,-854.01366764,-852.354992,-852.396983,9
154306,c1c(oc(=O)nc1Cl)N,1.8254,72.594739746744,-0.35273,0.075894,0.428624,0.075208,28.833,-872.256338,-873.86585837,-872.172263,-872.2143,9
154307,NC1=NC(=[NH2+])[N-]C(Cl)=C1,4.9352,77.573373291479,-0.322723,0.128747,0.45147,0.1003,31.486,-832.645827,-834.16108948,-832.535909,-832.579431,9
154308,NC1=NC(=N)NC(Cl)=N1,2.971,73.283682858822,-0.339624,0.104047,0.443671,0.089374,29.208,-848.621728,-850.17505272,-848.523523,-848.565413,9
154309,NC1=NC(=N)OC(Cl)=C1,4.9225,75.270314534708,-0.336158,0.090649,0.426807,0.08722,29.906,-852.410832,-853.9736788,-852.314517,-852.357073,9
154310,NC1=NC(=N)OC(Cl)=N1,3.0883,70.149357544125,-0.360595,0.088126,0.448721,0.076187,28.39,-868.426953,-870.02771532,-868.342063,-868.383846,9
154311,c1c(nc(=O)oc1Cl)N,3.7513,70.859343050311,-0.373623,0.079541,0.453164,0.07541,28.748,-872.257326,-873.86589204,-872.173105,-872.215016,9
154312,NC1=NC(=O)OC(Cl)=N1,1.7086,65.594750154093,-0.411707,0.076678,0.48838499999999996,0.064287,27.285,-888.273188,-889.91930967,-888.200363,-888.241881,9
154313,NC1=NC(Cl)=CC(=N)O1,2.5638,75.110800340004,-0.322586,0.092695,0.415281,0.088043,29.301,-852.42237,-853.9827264,-852.325446,-852.367453,9
154314,c1c(=O)[nH]c(nc1Cl)N,5.2723,73.456581315769,-0.333876,0.099576,0.433452,0.088876,29.22,-852.461849,-854.02128744,-852.364156,-852.405909,9
154315,c1c(nc(oc1=O)N)Cl,3.8292,70.753782424687,-0.347651,0.079128,0.426779,0.075846,28.333,-872.267822,-873.87421858,-872.183304,-872.224874,9
154316,NC1=NC(Cl)=NC(=N)N1,8.4644,73.361993908636,-0.345403,0.108575,0.453978,0.088736,29.49,-848.616801,-850.17055092,-848.518881,-848.562132,9
154317,NC1=NC(Cl)=NC(=N)O1,6.6098,70.0939532052,-0.364689,0.087199,0.45188799999999996,0.076261,28.192,-868.429028,-870.02881978,-868.344096,-868.385858,9
154318,c1([nH]c(=O)nc(n1)Cl)N,7.6897,68.021640767817,-0.384724,0.095493,0.480217,0.077249,28.032,-868.46856,-870.0665418,-868.382603,-868.424387,9
154319,c1(nc(nc(=O)o1)Cl)N,6.041,65.444126273901,-0.403223,0.071673,0.474896,0.064316,27.081,-888.274306,-889.91920829,-888.201524,-888.24292,9
154320,OC1=CC(Cl)=CC(=N)N1,2.851,79.200676904344,-0.292409,0.101078,0.393487,0.100554,29.811,-836.421703,-837.93998948,-836.312457,-836.353867,9
154321,ClC1=CC(Cl)=CC(=N)N1,0.8531,84.977533857829,-0.304183,0.077243,0.381426,0.086452,29.11,-1220.340842,-1222.24704682,-1220.245633,-1220.287906,9
154322,OC1=CC(Cl)=CC(=N)O1,2.7334,75.036205088382,-0.309617,0.083853,0.39347,0.087125,29.005,-856.22327,-857.78786681,-856.127519,-856.168923,9
154323,ClC1=CC(Cl)=CC(=N)O1,2.4427,80.306085394511,-0.326107,0.059261,0.385368,0.073151,28.224,-1240.134291,-1242.08682081,-1240.052449,-1240.094803,9
154324,c1c(cc(=O)oc1O)Cl,2.3233,71.280452076637,-0.334468,0.067133,0.401601,0.075151,27.85,-876.066569,-877.67824688,-875.983018,-876.024027,9
154325,c1c(cc(oc1=O)Cl)Cl,3.0179,76.054008333015,-0.351917,0.045788,0.397705,0.060917,27.284,-1259.97946,-1261.97843374,-1259.910022,-1259.952031,9
154326,OC1=CC(Cl)=NC(=N)N1,5.597,74.640230182131,-0.322602,0.094788,0.41739,0.089036,28.581,-852.428815,-853.98733902,-852.33126,-852.37253,9
154327,ClC1=CC(Cl)=NC(=N)N1,5.1327,80.430429754226,-0.335439,0.068442,0.403881,0.07428,28.278,-1236.334063,-1238.28126602,-1236.25108,-1236.293483,9
154328,OC1=CC(Cl)=NC(=N)O1,4.3585,70.505329227202,-0.34775,0.07426,0.42201,0.075919,27.553,-872.224429,-873.82947741,-872.140095,-872.181428,9
154329,ClC1=CC(Cl)=NC(=N)O1,3.5133,76.515300665664,-0.360726,0.049185,0.40991099999999997,0.061073,27.379,-1256.136722,-1258.13079793,-1256.067036,-1256.109461,9
154330,OC1=CC(Cl)=NC(=O)O1,4.136,66.280644754444,-0.379707,0.058837,0.43854400000000004,0.063418,26.819,-892.065185,-893.71708762,-891.99345,-892.034542,9
154331,ClC1=CC(Cl)=NC(=O)O1,4.1436,72.670295656065,-0.391347,0.033066,0.424413,0.048934,26.436,-1275.978782,-1278.01919614,-1275.921371,-1275.963515,9
154332,OC1=NC(Cl)=CC(=N)N1,5.4491,73.089153161011,-0.321981,0.098372,0.42035300000000003,0.088397,28.984,-852.420642,-853.97784069,-852.323507,-852.365167,9
154333,ClC1=CC(=N)NC(Cl)=N1,3.2164,78.935553235489,-0.333999,0.075318,0.409317,0.074715,27.968,-1236.343027,-1238.28846742,-1236.259732,-1236.301762,9
154334,OC1=NC(Cl)=CC(=N)O1,1.5259,69.238624917625,-0.342263,0.075199,0.417462,0.076257,27.264,-872.232924,-873.83555191,-872.148368,-872.189338,9
154335,OC1=CC(=N)OC(Cl)=N1,1.9613,69.660065462801,-0.335216,0.079418,0.414634,0.075791,27.639,-872.230409,-873.83464486,-872.146243,-872.187297,9
154336,ClC1=CC(=N)OC(Cl)=N1,2.0244,75.07731881742,-0.354482,0.053077,0.407559,0.06161,26.999,-1256.140619,-1258.13242206,-1256.070516,-1256.112588,9
154337,c1c(nc(oc1=O)O)Cl,1.2439,65.078177590589,-0.370012,0.060618,0.43063,0.063948,26.395,-892.077164,-893.72621796,-892.005053,-892.045769,9
154338,c1c(nc(oc1=O)Cl)O,5.3312,65.446604448911,-0.369846,0.066092,0.435938,0.063805,26.546,-892.073416,-893.72443055,-892.001406,-892.042195,9
154339,c1c(nc(oc1=O)Cl)Cl,1.2112,70.897627647146,-0.383565,0.038812,0.422377,0.04932,26.123,-1275.984552,-1278.02272728,-1275.926878,-1275.968665,9
154340,OC1=NC(Cl)=NC(=N)N1,1.425,68.253687111295,-0.359735,0.089449,0.449184,0.077487,27.309,-868.435561,-870.03145318,-868.349706,-868.390799,9
154341,ClC1=NC(Cl)=NC(=N)N1,4.9572,74.344872287891,-0.370911,0.064369,0.43528,0.062881,26.879,-1252.341782,-1254.3270526,-1252.270435,-1252.312492,9
154342,OC1=NC(Cl)=NC(=N)O1,1.8937,64.412650122765,-0.38431,0.067875,0.452185,0.064718,26.009,-888.24142,-889.88281976,-888.16857,-888.209455,9
154343,OC1=NC(=N)OC(Cl)=N1,0.8261,64.156850498524,-0.385051,0.069754,0.45480499999999996,0.064547,26.153,-888.239729,-889.88209186,-888.16703,-888.207926,9
154344,ClC1=NC(Cl)=NC(=N)O1,2.6656,70.862328067101,-0.394934,0.043336,0.43827,0.049522,26.157,-1272.143743,-1274.17576967,-1272.085797,-1272.127956,9
154345,OC1=NC(Cl)=NC(=O)O1,4.2312,59.960331998072,-0.42906,0.053062,0.482122,0.052419,25.172,-908.084428,-909.77170187,-908.023977,-908.064687,9
154346,OC1=NC(=O)OC(Cl)=N1,4.0458,60.465222944072,-0.433887,0.055803,0.48969,0.05204,25.648,-908.080176,-909.76998177,-908.019898,-908.061035,9
154347,ClC1=NC(Cl)=NC(=O)O1,2.2977,66.785552078876,-0.439398,0.026547,0.465945,0.037383,25.236,-1291.985149,-1294.06308839,-1291.939452,-1291.981414,9
154348,Cc1cc(nc(n1)Cl)C,3.937,81.914138739953,-0.366851,0.091567,0.458418,0.121553,31.229,-800.62429,-802.05582947,-800.492941,-800.537638,9
154349,Cc1cc(cc(n1)Cl)N,4.8628,84.567656643954,-0.335837,0.124855,0.460692,0.122686,32.437,-800.624694,-802.05894582,-800.492372,-800.535792,9
154350,Cc1cc(nc(n1)Cl)N,5.1509,79.920896581879,-0.34447,0.114568,0.459038,0.110858,31.379,-816.633071,-818.10702394,-816.512495,-816.556561,9
154351,Cc1cc(cc(n1)Cl)O,1.3566,79.155918127014,-0.349144,0.113794,0.462938,0.110746,30.551,-820.43898,-821.91680518,-820.319065,-820.361761,9
154352,Cc1cc(cc(n1)O)Cl,1.3922,79.410490609138,-0.337042,0.09952,0.436562,0.111145,30.191,-820.449316,-821.92555563,-820.329111,-820.371656,9
154353,Cc1cc(cc(n1)Cl)Cl,1.9806,85.058920918568,-0.35566,0.087877,0.44353699999999996,0.096605,29.935,-1204.36287,-1206.22800359,-1204.256984,-1204.300682,9
154354,Cc1cc(nc(c1)Cl)C,3.4286,86.748866278666,-0.339528,0.105123,0.444651,0.133323,32.251,-784.623868,-786.01575283,-784.480573,-784.525846,9
154355,Cc1cc(nc(n1)C)Cl,1.9939,82.031809149219,-0.3686,0.096123,0.464723,0.121498,31.303,-800.625868,-802.05723249,-800.494535,-800.539466,9
154356,Cc1cc(nc(c1)Cl)N,1.1649,85.003291436005,-0.309506,0.117374,0.42688000000000004,0.122703,32.315,-800.628415,-802.06276194,-800.496026,-800.54013,9
154357,Cc1cc(nc(n1)N)Cl,1.9635,80.47978779085,-0.332164,0.103746,0.43591,0.111056,31.292,-816.637524,-818.11102275,-816.516799,-816.560786,9
154358,Cc1cc(nc(c1)Cl)O,4.8782,79.129045638856,-0.336677,0.105011,0.44168799999999997,0.110691,30.5,-820.440256,-821.91788865,-820.320256,-820.364629,9
154359,Cc1cc(nc(c1)Cl)Cl,4.05,85.060479511813,-0.351797,0.091618,0.443415,0.096527,29.907,-1204.362897,-1206.22853032,-1204.256961,-1204.302195,9
154360,Cc1cc(nc(n1)Cl)O,2.5302,74.454115238519,-0.368729,0.099599,0.46832799999999997,0.099568,28.999,-836.452004,-837.96830511,-836.343561,-836.385794,9
154361,Cc1cc(nc(n1)O)Cl,1.9291,74.679857424627,-0.364748,0.087899,0.452647,0.099684,28.956,-836.452561,-837.96850775,-836.343982,-836.386387,9
154362,Cc1cc(nc(n1)Cl)Cl,3.241,80.519797146611,-0.380369,0.077292,0.457661,0.084835,28.843,-1220.36195,-1222.26738237,-1220.267984,-1220.311513,9
154363,Cc1nc(cc(n1)Cl)N,4.0333,79.959222716634,-0.343145,0.115205,0.45835,0.110607,31.505,-816.633837,-818.10783437,-816.513313,-816.55865,9
154364,Cc1nc(cc(n1)Cl)O,1.9799,74.561537505779,-0.369119,0.099812,0.468931,0.099324,29.111,-836.452803,-837.9691189,-836.344419,-836.388718,9
154365,Cc1nc(cc(n1)Cl)Cl,0.217,80.547981565522,-0.382149,0.080864,0.463013,0.084622,28.94,-1220.363485,-1222.26881332,-1220.269565,-1220.315447,9
154366,Cc1nc(nc(n1)Cl)C,1.9666,76.772102893253,-0.416806,0.089792,0.506598,0.109572,30.275,-816.628969,-818.09896599,-816.509509,-816.556516,9
154367,Cc1nc(nc(n1)Cl)N,3.4233,74.762212270333,-0.380336,0.105264,0.48560000000000003,0.099789,29.887,-832.64525,-834.15679288,-832.536135,-832.579633,9
154368,Cc1nc(nc(n1)Cl)O,3.191,69.281389805684,-0.420695,0.087658,0.5083529999999999,0.087974,27.803,-852.457557,-854.01178588,-852.360747,-852.403874,9
154369,Cc1nc(nc(n1)Cl)Cl,1.9054,75.556951692771,-0.429593,0.073901,0.503494,0.072946,27.779,-1236.363813,-1238.30778968,-1236.281745,-1236.326564,9
154370,c1c(nc(nc1N)Cl)N,0.7649,77.186320823268,-0.335063,0.135801,0.470864,0.100194,31.543,-832.640605,-834.15645547,-832.53086,-832.574045,9
154371,c1c(cc(nc1N)Cl)O,2.5014,77.130139270531,-0.318588,0.124036,0.44262399999999996,0.100059,30.713,-836.44415,-837.96406399,-836.335153,-836.376879,9
154372,c1c(cc(nc1N)O)Cl,1.1563,77.120964605158,-0.313116,0.117192,0.430308,0.100135,30.657,-836.445929,-837.96495364,-836.336863,-836.378579,9
154373,c1c(cc(nc1N)Cl)Cl,3.1473,83.474111691969,-0.324082,0.098783,0.422865,0.085885,30.121,-1220.367872,-1222.2756852,-1220.27291,-1220.315651,9
154374,c1c(cc(nc1N)Cl)N,1.9969,82.14408317158,-0.311232,0.134668,0.4459,0.112119,32.442,-816.629319,-818.10530213,-816.507876,-816.550174,9
154375,c1c(nc(nc1Cl)N)N,3.3972,77.575528776738,-0.322744,0.128732,0.451476,0.100299,31.486,-832.645926,-834.16109002,-832.536009,-832.57958,9
154376,c1c(cc(nc1O)Cl)N,6.3079,76.608135522552,-0.336669,0.123198,0.459867,0.100063,30.737,-836.441271,-837.96094629,-836.332253,-836.373991,9
154377,c1c(cc(nc1Cl)Cl)N,5.735,82.887614481842,-0.351183,0.105385,0.45656800000000003,0.085823,30.209,-1220.364018,-1222.27234932,-1220.269072,-1220.311878,9
154378,c1c(nc(nc1O)Cl)N,3.6278,72.146684205558,-0.349552,0.121516,0.471068,0.088759,29.219,-852.460512,-854.01909898,-852.362865,-852.404965,9
154379,c1c(nc(nc1Cl)O)N,5.4889,72.112840287271,-0.345972,0.113116,0.459088,0.088859,29.188,-852.461133,-854.01900429,-852.363357,-852.405655,9
154380,c1c(nc(nc1Cl)Cl)N,5.2583,78.487218229623,-0.359062,0.094798,0.45386,0.074239,28.944,-1236.371156,-1238.31895786,-1236.287927,-1236.330715,9
154381,c1c(nc(nc1Cl)N)O,3.0914,72.57420424536,-0.338073,0.113999,0.45207200000000003,0.088994,29.115,-852.464997,-854.02294406,-852.367215,-852.408984,9
154382,c1c(nc(nc1Cl)N)Cl,1.8083,79.165605848289,-0.347478,0.089684,0.437162,0.074475,28.827,-1236.376164,-1238.32367961,-1236.292787,-1236.335357,9
154383,c1(nc(nc(n1)Cl)N)N,3.9224,71.863571666383,-0.372358,0.12646,0.498818,0.089602,29.737,-848.660803,-850.21331789,-848.562155,-848.604325,9
154384,c1(nc(nc(n1)Cl)O)N,4.9352,66.763836145921,-0.391408,0.10856,0.49996799999999997,0.078063,27.471,-868.473938,-870.0691849,-868.387503,-868.428457,9
154385,c1(nc(nc(n1)Cl)Cl)N,3.9962,73.52304461932,-0.398187,0.084931,0.48311800000000005,0.063223,27.318,-1252.381065,-1254.36653891,-1252.309279,-1252.351273,9
154386,c1c(cc(nc1O)Cl)O,1.7549,71.668433441629,-0.344075,0.111498,0.455573,0.088488,28.495,-856.264447,-857.82716533,-856.167599,-856.208362,9
154387,c1c(cc(nc1Cl)Cl)O,2.6045,77.530459032333,-0.361153,0.093277,0.45443,0.073953,28.211,-1240.1771,-1242.1288156,-1240.094582,-1240.136441,9
154388,c1c(cc(nc1O)O)Cl,1.8717,72.001994999586,-0.333347,0.104744,0.438091,0.088802,28.248,-856.273302,-857.83475389,-856.176222,-856.216859,9
154389,c1c(cc(nc1O)Cl)Cl,0.5846,77.775350938111,-0.350419,0.085765,0.43618399999999996,0.07434,27.874,-1240.187571,-1242.13788285,-1240.104774,-1240.146464,9
154390,c1c(cc(nc1Cl)Cl)Cl,2.1917,83.659505912587,-0.367219,0.074319,0.441538,0.059811,27.57,-1624.100219,-1626.43912585,-1624.031744,-1624.074514,9
154391,c1c(nc(nc1O)Cl)O,3.7931,66.766493711765,-0.376054,0.104934,0.48098799999999997,0.07716,27.088,-872.270148,-873.87179164,-872.184855,-872.225332,9
154392,c1c(nc(nc1Cl)O)O,3.5001,66.749209632876,-0.371458,0.096871,0.468329,0.077319,27.03,-872.271563,-873.87259637,-872.186123,-872.226582,9
154393,c1c(nc(nc1Cl)Cl)O,2.4144,73.098158979698,-0.382499,0.079382,0.461881,0.062742,26.637,-1256.188403,-1258.17872572,-1256.117388,-1256.158831,9
154394,c1c(nc(nc1Cl)O)Cl,1.6564,73.286203405564,-0.379131,0.073196,0.452327,0.062879,26.592,-1256.189514,-1258.17935149,-1256.118368,-1256.15981,9
154395,c1c(nc(nc1Cl)Cl)Cl,2.1977,79.396321280899,-0.393181,0.063151,0.456332,0.048035,26.448,-1640.097873,-1642.47695285,-1640.041334,-1640.083918,9
154396,c1(nc(nc(n1)Cl)O)O,2.0562,61.57838569953,-0.431114,0.090536,0.52165,0.066335,25.329,-888.28677,-889.92483011,-888.212612,-888.252666,9
154397,c1(nc(nc(n1)Cl)Cl)O,2.0583,68.09759258832,-0.438256,0.067077,0.505333,0.051342,25.301,-1272.191744,-1274.21989992,-1272.132324,-1272.173542,9
154398,c1(nc(nc(n1)Cl)Cl)Cl,0.0,74.677113976366,-0.446261,0.056171,0.502432,0.036362,25.246,-1656.096821,-1658.51453161,-1656.052123,-1656.094504,9
154399,c1cnc(cc1C=O)Cl,0.9299,76.098383574816,-0.365247,0.039617,0.404864,0.088315,26.715,-819.223302,-820.71469984,-819.126696,-819.16773,9
154400,c1c(ncnc1Cl)C=O,0.6643,70.714552140371,-0.396621,0.031827,0.428448,0.076635,25.703,-835.221651,-836.75086689,-835.136861,-835.177735,9
154401,c1cc(nc(c1)Cl)C=O,2.8758,76.325306618479,-0.364058,0.047773,0.411831,0.08838,26.717,-819.226864,-820.71834431,-819.130229,-819.171134,9
154402,c1cnc(nc1C=O)Cl,1.5271,70.839421127261,-0.389547,0.029806,0.419353,0.076474,25.737,-835.220232,-836.75011478,-835.1356,-835.176461,9
154403,c1c(nc(cn1)Cl)C=O,1.3595,72.0984996457,-0.37544,0.034658,0.410098,0.076394,25.839,-835.213749,-836.74460667,-835.129169,-835.170048,9
154404,c1cnc(nc1Cl)C=O,3.4955,71.028486193144,-0.396903,0.041847,0.43875000000000003,0.076382,25.807,-835.21662,-836.74648087,-835.132021,-835.173061,9
154405,c1nc(nc(n1)Cl)C=O,1.2139,65.56363222737,-0.438814,0.024099,0.46291299999999996,0.064657,24.783,-851.214375,-852.78166736,-851.1416,-851.182615,9
154406,CC1=CC=C(Cl)C(=N)N1,3.4107,86.496009991763,-0.284982,0.090579,0.37556100000000003,0.123821,31.111,-800.605901,-802.0383706,-800.472884,-800.515362,9
154407,CC1=CC=C(Cl)C(=N)O1,4.0379,81.125841973931,-0.305987,0.076761,0.382748,0.110358,30.355,-820.402943,-821.88060348,-820.283471,-820.325882,9
154408,Cc1ccc([nH]c1=O)Cl,2.657,80.838957797,-0.312081,0.085492,0.397573,0.111491,30.038,-820.447525,-821.92519548,-820.327028,-820.369167,9
154409,CC1=CC=C(Cl)OC1=N,1.8935,81.100244235639,-0.307583,0.079809,0.387392,0.110385,30.295,-820.40306,-821.88091426,-820.283613,-820.32586,9
154410,Cc1ccc(oc1=O)Cl,3.8428,77.011331141476,-0.329962,0.064232,0.394194,0.098148,29.33,-840.243591,-841.76820197,-840.136487,-840.178663,9
154411,CC1=CN=C(Cl)C(=N)N1,6.0251,82.024440081141,-0.302464,0.081445,0.383909,0.111552,30.368,-816.592025,-818.06523811,-816.471384,-816.513735,9
154412,CC1=CN=C(Cl)C(=N)O1,4.1885,76.658279399112,-0.328575,0.06262,0.391195,0.098472,29.434,-836.396352,-837.91449485,-836.288893,-836.331195,9
154413,Cc1cnc(c(=O)[nH]1)Cl,5.1211,77.451221826793,-0.325094,0.0662,0.391294,0.099753,29.057,-836.438638,-837.95738408,-836.330012,-836.372006,9
154414,Cc1cnc(c(=O)o1)Cl,4.068,72.676934176502,-0.348386,0.044399,0.392785,0.08637,28.395,-856.235443,-857.7999114,-856.140258,-856.182245,9
154415,CC1=CN=C(Cl)NC1=N,1.5884,79.889451260077,-0.319911,0.09178,0.41169100000000003,0.112296,29.906,-816.609828,-818.08061481,-816.4886,-816.530532,9
154416,Cc1cnc([nH]c1=O)Cl,0.4998,74.880988370135,-0.346228,0.081418,0.42764599999999997,0.1,28.894,-836.452786,-837.96896656,-836.343936,-836.385869,9
154417,CC1=CN=C(Cl)OC1=N,0.7345,75.399010988114,-0.33785,0.074784,0.412634,0.098855,29.206,-836.409633,-837.92577869,-836.301858,-836.343953,9
154418,Cc1cnc(oc1=O)Cl,2.4647,71.124621582822,-0.363816,0.058457,0.42227299999999995,0.086628,28.241,-856.249194,-857.81164827,-856.153748,-856.195752,9
154419,CC1=NC=C(Cl)C(=N)N1,4.5614,80.311261628712,-0.313116,0.090618,0.40373400000000004,0.111839,30.16,-816.60388,-818.07417962,-816.4829,-816.525528,9
154420,CC1=NC=C(Cl)C(=N)O1,1.4259,75.158165241041,-0.337511,0.069125,0.406636,0.098846,29.292,-836.408874,-837.92521009,-836.300998,-836.343435,9
154421,Cc1[nH]c(=O)c(cn1)Cl,3.8762,75.5020936812,-0.338889,0.077224,0.416113,0.099929,28.918,-836.451182,-837.96677471,-836.342292,-836.384688,9
154422,Cc1ncc(c(=O)o1)Cl,2.8498,71.155070393244,-0.357859,0.055906,0.413765,0.086556,28.337,-856.250372,-857.81231628,-856.15492,-856.197155,9
154423,CC1=NC=C(Cl)NC1=N,3.722,81.6795915203,-0.303543,0.084456,0.387999,0.111401,30.463,-816.591845,-818.06456333,-816.471371,-816.513612,9
154424,Cc1c(=O)[nH]c(cn1)Cl,2.0614,77.003407024738,-0.325739,0.069312,0.395051,0.099397,29.227,-836.43699,-837.95541551,-836.328682,-836.370749,9
154425,CC1=NC=C(Cl)OC1=N,2.1281,76.998761082908,-0.326658,0.059772,0.38643,0.098347,29.451,-836.387709,-837.90644072,-836.28041,-836.322642,9
154426,Cc1c(=O)oc(cn1)Cl,1.8571,72.881179726562,-0.346395,0.045935,0.39233,0.086076,28.49,-856.232357,-857.79699667,-856.137425,-856.179532,9
154427,NC1=CC=C(Cl)C(=N)O1,4.213,80.925687056863,-0.286018,0.092926,0.378944,0.099415,30.671,-836.402246,-837.92434388,-836.293758,-836.335876,9
154428,c1cc(oc(=O)c1Cl)N,2.057,77.472300461341,-0.302121,0.080784,0.38290499999999994,0.087005,29.819,-856.245108,-857.81377114,-856.149081,-856.191167,9
154429,c1cc([nH]c(=O)c1N)Cl,2.1987,78.890637462272,-0.282398,0.099419,0.38181699999999996,0.100726,30.143,-836.445533,-837.96648484,-836.336003,-836.377463,9
154430,NC1=CC=C(Cl)OC1=N,4.7091,78.337519816979,-0.291983,0.084859,0.376842,0.099705,30.078,-836.39135,-837.91116854,-836.282814,-836.324505,9
154431,c1cc(oc(=O)c1N)Cl,3.028,74.734992390094,-0.298184,0.076514,0.374698,0.0874,29.395,-856.24062,-857.8080383,-856.144465,-856.18596,9
154432,NC1=CN=C(Cl)C(=N)N1,5.0753,80.613919378347,-0.287682,0.090254,0.377936,0.100887,30.382,-832.59577,-834.11192504,-832.485968,-832.527701,9
154433,NC1=CN=C(Cl)C(=N)O1,5.9316,76.30757945626,-0.301254,0.076799,0.37805300000000003,0.08729,29.758,-852.39393,-853.95617388,-852.297727,-852.339656,9
154434,c1c([nH]c(=O)c(n1)Cl)N,6.9455,76.071638468229,-0.306031,0.078878,0.384909,0.088682,29.235,-852.43432,-853.9958144,-852.3369,-852.378357,9
154435,c1c(oc(=O)c(n1)Cl)N,5.9285,73.810110280017,-0.315004,0.059777,0.37478100000000003,0.074956,28.931,-872.234223,-873.84416933,-872.150377,-872.192309,9
154436,NC1=CN=C(Cl)NC1=N,0.838,77.292887583036,-0.300369,0.099894,0.400263,0.101496,29.788,-832.603538,-834.11625912,-832.493303,-832.534726,9
154437,c1c(c(=O)[nH]c(n1)Cl)N,1.3298,73.340233610353,-0.30541,0.093756,0.399166,0.089114,29.062,-852.449195,-854.00927043,-852.351424,-852.392684,9
154438,NC1=CN=C(Cl)OC1=N,2.2264,73.89705324439,-0.302344,0.087337,0.389681,0.087887,29.412,-852.406338,-853.96661453,-852.309666,-852.351255,9
154439,c1c(c(=O)oc(n1)Cl)N,3.3787,69.311594197855,-0.321028,0.06943,0.39045799999999997,0.075747,28.372,-872.244803,-873.85069167,-872.16043,-872.20177,9
154440,NC1=NC=C(Cl)C(=N)O1,4.776,73.805551545387,-0.313209,0.094087,0.407296,0.087733,29.56,-852.417813,-853.97607514,-852.320922,-852.363722,9
154441,c1c(c(=O)[nH]c(n1)N)Cl,5.5554,73.017524369787,-0.322643,0.096924,0.419567,0.089267,28.991,-852.456423,-854.01373506,-852.358408,-852.399905,9
154442,c1c(c(=O)oc(n1)N)Cl,0.9142,70.038616637444,-0.334647,0.077453,0.41209999999999997,0.075961,28.334,-872.260529,-873.86510117,-872.175799,-872.21752,9
154443,c1c([nH]c(=O)c(n1)N)Cl,0.2112,74.209985681481,-0.299433,0.090567,0.39,0.088895,29.283,-852.446061,-854.00714462,-852.348329,-852.390084,9
154444,NC1=NC=C(Cl)OC1=N,3.278,73.833675794908,-0.311467,0.072886,0.384353,0.088019,29.133,-852.392632,-853.95247386,-852.295925,-852.337462,9
154445,c1c(oc(=O)c(n1)N)Cl,2.3601,69.990449026415,-0.318647,0.065508,0.384155,0.075675,28.437,-872.241237,-873.84800503,-872.156829,-872.19849,9
154446,OC1=CC=C(Cl)C(=N)N1,2.2175,78.918031647782,-0.285029,0.098719,0.383748,0.100123,30.141,-836.414556,-837.93341192,-836.305411,-836.34757,9
154447,OC1=CC=C(Cl)NC1=N,0.4464,78.723007185892,-0.286012,0.094672,0.380684,0.099397,28.467,-836.408808,-837.93055488,-836.301056,-836.3418,9
154448,ClC1=CC=C(Cl)C(=N)N1,2.1106,84.206957833507,-0.299444,0.076688,0.376132,0.086689,28.972,-1220.340897,-1222.24654307,-1220.245488,-1220.28761,9
154449,OC1=CC=C(Cl)C(=N)O1,3.1458,74.227357774098,-0.302231,0.082817,0.38504800000000006,0.087262,28.91,-856.218313,-857.78236955,-856.122421,-856.163803,9
154450,OC1=CC=C(Cl)OC1=N,3.1154,73.395933217334,-0.302401,0.084707,0.387108,0.087244,28.894,-856.206992,-857.77088104,-856.111134,-856.152532,9
154451,ClC1=CC=C(Cl)C(=N)O1,2.5836,79.409808039521,-0.318892,0.061739,0.380631,0.0732,28.183,-1240.135009,-1242.08627216,-1240.053132,-1240.095373,9
154452,c1cc(oc(=O)c1Cl)O,3.3703,70.808126751552,-0.323234,0.065849,0.389083,0.075316,27.728,-876.061571,-877.67245713,-875.977846,-876.018826,9
154453,c1cc(oc(=O)c1O)Cl,2.5231,69.119012532975,-0.325288,0.061957,0.387245,0.075636,27.299,-876.056931,-877.66793126,-875.973052,-876.01369,9
154454,c1cc(oc(=O)c1Cl)Cl,4.0296,75.795375082509,-0.340965,0.045067,0.38603200000000004,0.061113,27.13,-1259.975705,-1261.97373081,-1259.906091,-1259.948,9
154455,OC1=CN=C(Cl)C(=N)N1,5.7837,73.924838390223,-0.303101,0.08828,0.391381,0.088451,28.929,-852.405165,-853.96398235,-852.308135,-852.349358,9
154456,ClC1=CN=C(Cl)C(=N)N1,1.8578,80.279401839703,-0.316095,0.062692,0.378787,0.07473,28.093,-1236.333021,-1238.28002955,-1236.249693,-1236.291684,9
154457,OC1=CN=C(Cl)C(=N)O1,4.224,69.833738902204,-0.321979,0.065046,0.387025,0.075223,28.05,-872.209103,-873.81392588,-872.125347,-872.166664,9
154458,OC1=NC=C(Cl)OC1=N,2.9617,68.139366963308,-0.326921,0.067808,0.394729,0.07609,27.462,-872.21416,-873.81654495,-872.129736,-872.170715,9
154459,ClC1=CN=C(Cl)C(=N)O1,2.3749,75.244471692517,-0.340764,0.047015,0.387779,0.061309,27.236,-1256.126951,-1258.11879303,-1256.057095,-1256.099239,9
154460,c1c(oc(=O)c(n1)Cl)O,4.6974,66.018551588878,-0.343195,0.046862,0.390057,0.063378,26.789,-892.046403,-893.69761636,-891.974762,-892.015574,9
154461,c1c(oc(=O)c(n1)O)Cl,1.0097,64.172412682936,-0.347861,0.045653,0.393514,0.064036,26.208,-892.052297,-893.70207057,-891.980189,-892.020588,9
154462,c1c(oc(=O)c(n1)Cl)Cl,2.5757,71.820375088508,-0.359396,0.027574,0.38697,0.049207,26.185,-1275.964972,-1278.00352529,-1275.907407,-1275.949172,9
154463,OC1=NC=C(Cl)C(=N)N1,3.9927,71.608963964631,-0.31675,0.100546,0.417296,0.089631,28.078,-852.431702,-853.9854328,-852.333702,-852.374549,9
154464,ClC1=NC=C(Cl)C(=N)N1,0.1994,77.997844464121,-0.332121,0.073227,0.405348,0.07529,27.708,-1236.346691,-1238.2905826,-1236.262866,-1236.304719,9
154465,OC1=NC=C(Cl)C(=N)O1,2.6749,67.351043864789,-0.339025,0.07594,0.41496500000000003,0.076773,27.023,-872.233134,-873.83310912,-872.148107,-872.188901,9
154466,OC1=CN=C(Cl)OC1=N,1.5838,68.326715160205,-0.330989,0.073405,0.404394,0.076189,27.219,-872.222903,-873.82659223,-872.138486,-872.179127,9
154467,ClC1=NC=C(Cl)C(=N)O1,0.8189,73.869584374558,-0.347703,0.056246,0.403949,0.06167,27.061,-1256.140131,-1258.12966877,-1256.069944,-1256.111946,9
154468,c1c(c(=O)oc(n1)O)Cl,3.1375,63.597590008848,-0.358128,0.061267,0.419395,0.064445,26.104,-892.074249,-893.72024501,-892.001676,-892.042264,9
154469,c1c(c(=O)oc(n1)Cl)Cl,1.6891,69.974430597884,-0.371811,0.038959,0.41077,0.049572,26.02,-1275.979617,-1278.01550547,-1275.92169,-1275.963419,9
154470,Cc1cc(cnc1Cl)N,2.4613,84.325637149626,-0.303339,0.108949,0.41228800000000004,0.122875,32.211,-800.617596,-802.05114528,-800.485263,-800.52801,9
154471,Cc1cc(cnc1Cl)O,2.5158,78.751009622147,-0.32788,0.100191,0.428071,0.110786,30.563,-820.433046,-821.91036062,-820.313179,-820.355329,9
154472,Cc1cc(cnc1O)Cl,1.1145,78.804406670098,-0.324579,0.10143,0.426009,0.111418,30.082,-820.446248,-821.92167719,-820.325837,-820.367932,9
154473,Cc1cc(cnc1Cl)Cl,2.3679,84.591202548717,-0.344961,0.090038,0.434999,0.096911,29.805,-1204.360478,-1206.22472472,-1204.254432,-1204.297421,9
154474,Cc1cc(ncc1N)Cl,4.9361,83.898884868241,-0.305284,0.108228,0.413512,0.123059,32.001,-800.617766,-802.05079272,-800.485331,-800.527904,9
154475,Cc1cc(ncc1Cl)O,3.6537,78.085648442159,-0.331209,0.102257,0.43346599999999996,0.11107,30.398,-820.437802,-821.91367813,-820.317659,-820.359856,9
154476,Cc1cc(ncc1O)Cl,3.6796,78.551014454477,-0.327354,0.099256,0.42661,0.110554,30.751,-820.43138,-821.90889807,-820.31157,-820.354182,9
154477,Cc1cc(ncc1Cl)Cl,2.7888,84.339095740403,-0.348896,0.091452,0.44034799999999996,0.096931,29.789,-1204.361453,-1206.22548451,-1204.255368,-1204.298423,9
154478,Cc1ccc(nc1Cl)C,2.8683,86.655826627046,-0.332313,0.105194,0.43750700000000003,0.133627,32.121,-784.624093,-786.01572248,-784.480727,-784.524635,9
154479,Cc1ccc(c(n1)Cl)N,3.3391,85.063080351038,-0.299672,0.107316,0.406988,0.12274,32.246,-800.620468,-802.05545124,-800.488175,-800.531484,9
154480,Cc1ccc(nc1Cl)N,3.2177,85.034421318637,-0.302944,0.112138,0.415082,0.123043,32.13,-800.627866,-802.06169608,-800.495375,-800.538157,9
154481,Cc1ccc(c(n1)Cl)O,1.5787,79.559910488125,-0.326187,0.097596,0.423783,0.11084,30.374,-820.43738,-821.9164813,-820.317414,-820.360072,9
154482,Cc1ccc(c(n1)O)Cl,2.3799,79.258701295858,-0.330635,0.098213,0.428848,0.111074,30.255,-820.441007,-821.91841933,-820.320844,-820.363363,9
154483,Cc1ccc(c(n1)Cl)Cl,3.1206,84.865287157885,-0.342548,0.088686,0.431234,0.096629,29.895,-1204.358669,-1206.22382312,-1204.252759,-1204.296421,9
154484,Cc1ccc(nc1C)Cl,3.4388,86.543800010277,-0.33116,0.108227,0.439387,0.1337,32.063,-784.622213,-786.01390013,-784.47891,-784.522247,9
154485,Cc1ccc(nc1N)Cl,3.7881,84.805866776991,-0.305262,0.115514,0.420776,0.123153,32.001,-800.627947,-802.06172834,-800.495435,-800.537984,9
154486,Cc1ccc(nc1Cl)O,1.6774,79.120756732856,-0.326491,0.100315,0.42680599999999996,0.111355,30.088,-820.448642,-821.92527732,-820.328338,-820.370332,9
154487,Cc1ccc(nc1O)Cl,4.8603,79.211810078258,-0.329805,0.103914,0.433719,0.110882,30.459,-820.439163,-821.91680027,-820.319173,-820.361504,9
154488,Cc1ccc(nc1Cl)Cl,3.6745,84.953914653243,-0.344776,0.09059,0.43536600000000003,0.096876,29.782,-1204.36305,-1206.22845506,-1204.257051,-1204.30006,9
154489,Cc1cnc(c(n1)Cl)C,1.2927,82.732787303047,-0.34197,0.085237,0.427207,0.121632,31.245,-800.616402,-802.04853325,-800.485134,-800.528937,9
154490,Cc1cnc(nc1Cl)C,1.7265,81.560704789499,-0.358783,0.09451,0.453293,0.121792,31.149,-800.623791,-802.0544031,-800.492295,-800.536704,9
154491,Cc1cnc(c(n1)Cl)N,1.5525,81.360059381289,-0.308899,0.091655,0.40055399999999997,0.110872,31.415,-816.620466,-818.09626135,-816.500065,-816.543346,9
154492,Cc1cnc(nc1Cl)N,1.2581,80.179853140286,-0.323317,0.101336,0.424653,0.111229,31.186,-816.634158,-818.10701508,-816.51329,-816.55707,9
154493,Cc1cc(c(nc1)Cl)C,3.4381,86.372384947485,-0.333124,0.103662,0.436786,0.133677,32.088,-784.621597,-786.01266824,-784.478154,-784.522195,9
154494,Cc1cnc(c(n1)C)Cl,1.7549,82.676197506524,-0.34182,0.085223,0.427043,0.121634,31.255,-800.61624,-802.0482642,-800.48497,-800.528787,9
154495,Cc1cc(c(nc1)Cl)N,1.478,84.730400402506,-0.30421,0.106979,0.41118899999999997,0.122758,32.258,-800.618704,-802.05343292,-800.486354,-800.529828,9
154496,Cc1cnc(c(n1)N)Cl,2.2662,81.301447498752,-0.311977,0.093746,0.405723,0.110737,31.507,-816.621483,-818.09735657,-816.501094,-816.544777,9
154497,Cc1cc(c(nc1)O)Cl,2.2091,79.255149804965,-0.324944,0.097223,0.422167,0.111284,30.11,-820.442308,-821.91793442,-820.32192,-820.364545,9
154498,Cc1cc(c(nc1)Cl)O,4.7887,79.722725910403,-0.32543,0.098203,0.423633,0.110638,30.586,-820.429362,-821.90699711,-820.309475,-820.352384,9
154499,Cc1cc(c(nc1)Cl)Cl,3.5575,84.588731615263,-0.344025,0.087007,0.431032,0.09668,29.861,-1204.356241,-1206.22084603,-1204.250244,-1204.294091,9
154500,Cc1cnc(c(n1)Cl)O,2.5717,75.867781818423,-0.334324,0.079629,0.413953,0.099338,29.191,-836.436679,-837.95418512,-836.328425,-836.370637,9
154501,Cc1cnc(c(n1)O)Cl,3.1429,76.099507838845,-0.335621,0.080735,0.416356,0.099367,29.164,-836.437405,-837.95486815,-836.329133,-836.371327,9
154502,Cc1cnc(c(n1)Cl)Cl,2.5471,81.224389914455,-0.353118,0.068625,0.421743,0.084742,28.927,-1220.350371,-1222.25678177,-1220.256507,-1220.299877,9
154503,Cc1cc(ncc1C)Cl,3.9787,86.088220861799,-0.337697,0.106166,0.443863,0.13395,31.941,-784.621365,-786.01227616,-784.477865,-784.521007,9
154504,Cc1cnc(cc1N)Cl,5.3144,83.819561168698,-0.330496,0.122734,0.45323,0.123137,32.118,-800.622299,-802.05556891,-800.489744,-800.532364,9
154505,Cc1cnc(cc1Cl)O,1.0867,78.654749262148,-0.332873,0.098321,0.43119399999999997,0.111455,30.031,-820.447195,-821.92247653,-820.32681,-820.368715,9
154506,Cc1cnc(cc1O)Cl,4.5217,78.693979646413,-0.347256,0.111763,0.459019,0.110895,30.47,-820.436064,-821.91314199,-820.316047,-820.358363,9
154507,Cc1cnc(cc1Cl)Cl,2.5028,84.418758729358,-0.352666,0.087489,0.44015499999999996,0.096949,29.756,-1204.361481,-1206.22554651,-1204.255401,-1204.298402,9
154508,Cc1cnc(nc1C)Cl,4.3836,81.367066798085,-0.357025,0.093658,0.450683,0.121965,31.023,-800.620419,-802.05110436,-800.48896,-800.53225,9
154509,Cc1cnc(nc1N)Cl,5.6001,79.286574849065,-0.336859,0.111861,0.44872,0.111105,31.174,-816.629693,-818.10281226,-816.508919,-816.553227,9
154510,Cc1cnc(nc1Cl)O,1.9513,73.91972226887,-0.354619,0.085235,0.439854,0.099932,28.848,-836.449317,-837.96436308,-836.340609,-836.382384,9
154511,Cc1cnc(nc1O)Cl,3.0667,74.198091221338,-0.357732,0.097507,0.455239,0.099857,28.859,-836.449524,-837.96498756,-836.340863,-836.382746,9
154512,Cc1cnc(nc1Cl)Cl,3.5584,80.027402129196,-0.370901,0.075409,0.44631,0.085151,28.697,-1220.359766,-1222.26421456,-1220.265634,-1220.308485,9
154513,Cc1c(ncc(n1)N)Cl,3.3804,81.065055732991,-0.310438,0.093727,0.404165,0.110916,31.352,-816.61918,-818.09400604,-816.498877,-816.541684,9
154514,Cc1c(ccc(n1)Cl)N,4.6409,84.559916705228,-0.301042,0.108619,0.40966099999999994,0.122823,32.169,-800.618946,-802.0528891,-800.486715,-800.529371,9
154515,Cc1c(ccc(n1)Cl)O,2.806,79.054527207538,-0.324847,0.100008,0.424855,0.110435,30.774,-820.433969,-821.9121634,-820.314297,-820.356932,9
154516,Cc1c(ccc(n1)Cl)Cl,1.9369,84.821630771033,-0.343747,0.091185,0.43493200000000004,0.096683,29.917,-1204.362293,-1206.2271788,-1204.256414,-1204.299639,9
154517,Cc1c(ncc(n1)Cl)N,1.9892,80.904613162988,-0.310126,0.092292,0.402418,0.111107,31.156,-816.618797,-818.09343042,-816.498415,-816.540925,9
154518,Cc1c(ncc(n1)O)Cl,1.6174,75.018527825514,-0.337941,0.081353,0.419294,0.098946,29.518,-836.430713,-837.94879014,-836.322821,-836.364921,9
154519,Cc1c(ncc(n1)Cl)O,2.1209,75.460699833052,-0.333551,0.081279,0.41483,0.099256,29.244,-836.439197,-837.95668361,-836.331042,-836.373149,9
154520,Cc1c(ncc(n1)Cl)Cl,0.6607,81.217244292305,-0.353911,0.070338,0.424249,0.084793,28.929,-1220.353709,-1222.25975766,-1220.259875,-1220.302885,9
154521,Cc1c(cnc(n1)Cl)N,5.5613,79.505228337432,-0.318325,0.093579,0.41190400000000005,0.111018,31.145,-816.616057,-818.0893463,-816.495744,-816.538322,9
154522,Cc1c(cnc(n1)O)Cl,2.328,73.635895976114,-0.350214,0.088221,0.438435,0.099744,28.989,-836.447767,-837.96222958,-836.339163,-836.381228,9
154523,Cc1c(cnc(n1)Cl)O,4.2614,74.401829069735,-0.345669,0.085603,0.431272,0.098778,29.614,-836.430683,-837.94799747,-836.322853,-836.365298,9
154524,Cc1c(cnc(n1)Cl)Cl,2.683,79.857902918098,-0.366778,0.078023,0.444801,0.084918,28.859,-1220.358339,-1222.26228969,-1220.264344,-1220.307502,9
154525,Cc1ncc(c(n1)Cl)N,2.942,80.144783049695,-0.315521,0.094894,0.410415,0.110815,31.323,-816.619043,-818.09338736,-816.498713,-816.542462,9
154526,Cc1c(nc(cn1)N)Cl,2.7379,81.437418041667,-0.310688,0.093302,0.40399,0.110906,31.341,-816.61933,-818.09434145,-816.499026,-816.541859,9
154527,Cc1cc(c(cn1)O)Cl,2.7744,79.148068335875,-0.329497,0.09755,0.42704699999999995,0.110586,30.585,-820.429094,-821.9059451,-820.309222,-820.352403,9
154528,Cc1cc(c(cn1)Cl)O,1.133,78.764327573402,-0.346738,0.114241,0.46097899999999997,0.111091,30.211,-820.4377,-821.91449438,-820.317489,-820.360157,9
154529,Cc1cc(c(cn1)Cl)Cl,1.4434,84.367944968921,-0.348635,0.088018,0.43665299999999996,0.096716,29.835,-1204.356889,-1206.22044438,-1204.250876,-1204.294609,9
154530,Cc1ncc(c(n1)Cl)O,0.9639,74.711808351744,-0.346553,0.084665,0.431218,0.098889,29.464,-836.434185,-837.95239598,-836.326193,-836.369439,9
154531,Cc1ncc(c(n1)O)Cl,1.3224,74.447267327762,-0.352821,0.094479,0.4473,0.099546,29.051,-836.446223,-837.96108185,-836.337655,-836.38069,9
154532,Cc1ncc(c(n1)Cl)Cl,0.8727,79.941300790238,-0.366032,0.079022,0.445054,0.084761,28.912,-1220.356662,-1222.26081509,-1220.262652,-1220.306973,9
154533,Cc1c(nc(cn1)Cl)C,2.2137,82.653161580386,-0.340686,0.088358,0.429044,0.12169,31.185,-800.614701,-802.04684347,-800.48348,-800.52688,9
154534,Cc1c(nc(cn1)Cl)N,0.655,81.288959393177,-0.312524,0.096362,0.408886,0.111031,31.238,-816.619861,-818.09490285,-816.499512,-816.542108,9
154535,Cc1c(nc(cn1)O)Cl,0.4939,75.503526639932,-0.335458,0.080604,0.416062,0.099246,29.245,-836.438497,-837.95603463,-836.330387,-836.372342,9
154536,Cc1c(nc(cn1)Cl)O,1.2516,75.910460669327,-0.335357,0.084384,0.41974100000000003,0.099296,29.195,-836.439884,-837.95743909,-836.331707,-836.373783,9
154537,Cc1c(nc(cn1)Cl)Cl,1.5894,81.362842855294,-0.353913,0.070247,0.42416,0.084807,28.901,-1220.353487,-1222.25959053,-1220.259644,-1220.302651,9
154538,c1c(cnc(c1N)Cl)O,2.5747,77.008004281538,-0.304145,0.108608,0.412753,0.099802,30.84,-836.42954,-837.95040679,-836.320787,-836.36239,9
154539,c1c(cnc(c1N)O)Cl,2.5093,76.720989705761,-0.299196,0.110646,0.40984200000000004,0.100449,30.356,-836.442127,-837.96019723,-836.332884,-836.374251,9
154540,c1c(cnc(c1N)Cl)Cl,3.4646,83.092228531005,-0.316813,0.093933,0.410746,0.085923,30.076,-1220.358008,-1222.2661628,-1220.263084,-1220.30553,9
154541,c1c(c(cnc1O)Cl)N,4.4218,75.554131159415,-0.326936,0.12044,0.447376,0.100236,30.635,-836.438419,-837.95721791,-836.329202,-836.370943,9
154542,c1c(c(cnc1Cl)O)N,5.1673,75.360277011687,-0.331105,0.112806,0.443911,0.100125,30.212,-836.431103,-837.94867123,-836.32201,-836.363972,9
154543,c1c(c(cnc1Cl)Cl)N,4.4258,82.10467677129,-0.340627,0.105408,0.446035,0.085977,30.108,-1220.362253,-1222.26968651,-1220.267108,-1220.309995,9
154544,c1cc(nc(c1N)Cl)N,3.4277,82.366957383309,-0.279464,0.108817,0.388281,0.112279,32.019,-816.621805,-818.0975341,-816.500338,-816.542339,9
154545,c1cc(nc(c1O)Cl)N,5.5241,77.634400831101,-0.295943,0.102314,0.398257,0.099856,30.748,-836.432564,-837.95273359,-836.323731,-836.365467,9
154546,c1cc(nc(c1Cl)O)N,2.9802,77.322149995622,-0.304838,0.114844,0.419682,0.100497,30.316,-836.445846,-837.9655061,-836.336522,-836.377977,9
154547,c1cc(nc(c1Cl)Cl)N,4.2067,83.241913340157,-0.313451,0.098092,0.411543,0.086015,30.003,-1220.362955,-1222.27051643,-1220.267917,-1220.310446,9
154548,c1cc(nc(c1N)N)Cl,2.3269,81.475136643047,-0.292287,0.117348,0.409635,0.112976,31.069,-816.625015,-818.09852291,-816.503113,-816.544725,9
154549,c1cc(nc(c1N)Cl)O,2.5231,76.808815545298,-0.297145,0.099181,0.396326,0.100419,30.25,-836.442951,-837.9622562,-836.333771,-836.375083,9
154550,c1cc(nc(c1N)O)Cl,3.224,77.204513449501,-0.296473,0.11077,0.40724299999999997,0.100447,30.293,-836.444318,-837.96337092,-836.3351,-836.376449,9
154551,c1cc(nc(c1N)Cl)Cl,4.7183,83.276881469244,-0.312423,0.09205,0.404473,0.085964,29.996,-1220.359737,-1222.2686612,-1220.264817,-1220.307194,9
154552,c1c(nc(c(n1)N)Cl)N,2.1893,78.910606115034,-0.28604,0.091315,0.377355,0.100432,31.122,-832.619879,-834.13697156,-832.510398,-832.552223,9
154553,c1c(c(nc(n1)N)Cl)N,2.0599,77.64969088778,-0.293766,0.096945,0.39071100000000003,0.100594,31.086,-832.626217,-834.14134452,-832.516491,-832.558508,9
154554,c1c(cnc(c1N)Cl)N,4.5063,82.283042728008,-0.291203,0.117098,0.40830099999999997,0.112051,32.31,-816.615571,-818.09208118,-816.494272,-816.536319,9
154555,c1c(nc(c(n1)Cl)N)N,3.2787,79.324005598157,-0.29323,0.107348,0.400578,0.10019,31.512,-832.624834,-834.14296412,-832.515356,-832.557691,9
154556,c1c(cnc(c1Cl)O)N,3.383,76.770935586391,-0.298595,0.097434,0.396029,0.100345,30.294,-836.436175,-837.9537805,-836.326976,-836.368519,9
154557,c1c(cnc(c1O)Cl)N,5.9028,77.462836306758,-0.302601,0.108454,0.411055,0.099826,30.745,-836.425631,-837.94546522,-836.316846,-836.358518,9
154558,c1c(cnc(c1Cl)Cl)N,4.4218,82.748175981212,-0.314935,0.09134,0.40627500000000005,0.085855,30.049,-1220.352439,-1222.2597711,-1220.25757,-1220.300048,9
154559,c1c(nc(c(n1)O)Cl)N,2.786,73.525314697333,-0.308472,0.08104,0.389512,0.088379,29.454,-852.433464,-853.99502755,-852.336399,-852.377665,9
154560,c1c(nc(c(n1)Cl)O)N,3.3373,74.385022005469,-0.308498,0.094467,0.402965,0.088599,29.342,-852.43994,-854.0002929,-852.342646,-852.383956,9
154561,c1c(nc(c(n1)Cl)Cl)N,4.3387,79.895074702838,-0.321789,0.077343,0.399132,0.073929,29.141,-1236.353628,-1238.30312995,-1236.27075,-1236.313268,9
154562,c1c(c(cnc1Cl)N)N,6.8198,80.462818487039,-0.310777,0.121991,0.43276800000000004,0.112991,31.08,-816.619222,-818.09215643,-816.497267,-816.538967,9
154563,c1c(c(cnc1O)N)Cl,2.4236,76.153721741811,-0.299582,0.097614,0.397196,0.10044,30.221,-836.440328,-837.9583211,-836.331116,-836.372443,9
154564,c1c(c(cnc1Cl)N)O,4.4116,74.49839656599,-0.35273,0.105425,0.458155,0.100683,29.175,-836.435196,-837.95135848,-836.325724,-836.367623,9
154565,c1c(c(cnc1Cl)N)Cl,3.8138,82.472298428567,-0.315618,0.090218,0.40583600000000003,0.08601,29.96,-1220.357185,-1222.26450558,-1220.262209,-1220.304609,9
154566,c1c(c(nc(n1)Cl)N)N,5.5716,76.131153718867,-0.318745,0.109724,0.428469,0.101322,30.022,-832.625464,-834.13813321,-832.515338,-832.556832,9
154567,c1c(c(nc(n1)O)Cl)N,4.0444,71.992804181474,-0.315619,0.083777,0.399396,0.088887,29.065,-852.442465,-854.0008511,-852.344981,-852.386111,9
154568,c1c(c(nc(n1)Cl)O)N,0.6573,69.732269453208,-0.36586,0.090772,0.45663200000000004,0.089009,28.094,-852.437347,-853.99265673,-852.339645,-852.381721,9
154569,c1c(c(nc(n1)Cl)Cl)N,4.9248,78.505934715208,-0.328369,0.076415,0.40478400000000003,0.074109,28.98,-1236.355246,-1238.30361014,-1236.272305,-1236.314563,9
154570,c1cc(nc(c1O)N)Cl,4.1351,77.318683212847,-0.297053,0.11497,0.41202300000000003,0.099847,30.902,-836.438281,-837.95870554,-836.329411,-836.37121,9
154571,c1cc(nc(c1Cl)N)Cl,6.3568,83.200307656801,-0.315687,0.098177,0.413864,0.085877,30.143,-1220.36747,-1222.27586098,-1220.272416,-1220.315392,9
154572,c1c(nc(c(n1)Cl)N)O,3.6059,73.798239654851,-0.309726,0.095711,0.405437,0.088189,29.599,-852.443873,-854.00519103,-852.346651,-852.389307,9
154573,c1c(nc(c(n1)O)N)Cl,2.4097,73.403469242769,-0.30658,0.096664,0.40324400000000005,0.088436,29.559,-852.443451,-854.003781,-852.346229,-852.387726,9
154574,c1c(nc(c(n1)Cl)N)Cl,2.478,80.015876941964,-0.324624,0.079731,0.404355,0.073888,29.195,-1236.359489,-1238.30964819,-1236.276514,-1236.319548,9
154575,c1c(c(nc(n1)O)N)Cl,4.145,71.088940556583,-0.334952,0.109363,0.444315,0.089251,29.019,-852.457118,-854.01397127,-852.359106,-852.400694,9
154576,c1c(c(nc(n1)Cl)N)O,4.9266,71.091478944444,-0.342066,0.10153,0.443596,0.088324,29.287,-852.436355,-853.99384687,-852.339172,-852.381028,9
154577,c1c(c(nc(n1)Cl)N)Cl,4.1214,77.712965332991,-0.348774,0.092996,0.44177,0.074561,28.795,-1236.3682,-1238.31502029,-1236.284743,-1236.327195,9
154578,c1c(c(nc(n1)N)N)Cl,2.2524,76.885486841267,-0.312227,0.125004,0.437231,0.100544,31.372,-832.641445,-834.15571443,-832.531283,-832.574729,9
154579,c1c(c(nc(n1)N)Cl)O,0.9898,72.692374292589,-0.315253,0.089473,0.40472600000000003,0.088412,29.602,-852.441922,-854.00203025,-852.344667,-852.386266,9
154580,c1c(c(nc(n1)N)O)Cl,3.0355,72.365905981847,-0.323561,0.11047,0.434031,0.088974,29.136,-852.456879,-854.01355524,-852.358923,-852.401416,9
154581,c1c(c(nc(n1)N)Cl)Cl,2.4234,78.480472749457,-0.333347,0.086585,0.41993199999999997,0.07444,28.882,-1236.367841,-1238.31417864,-1236.284391,-1236.327162,9
154582,c1c(nc(c(n1)N)N)Cl,3.5946,77.870145426707,-0.300961,0.09937,0.400331,0.101263,30.054,-832.624618,-834.13875823,-832.514615,-832.555929,9
154583,c1c(nc(c(n1)N)Cl)O,1.6907,73.490497614323,-0.304068,0.081404,0.38547200000000004,0.088475,29.433,-852.439384,-854.00019099,-852.342245,-852.383458,9
154584,c1c(nc(c(n1)N)O)Cl,3.4822,72.159473272653,-0.326051,0.08619,0.41224099999999997,0.08877,28.655,-852.434351,-853.99254545,-852.337,-852.378214,9
154585,c1c(nc(c(n1)N)Cl)Cl,3.258,79.849666820267,-0.320394,0.07595,0.39634400000000003,0.073871,29.206,-1236.357756,-1238.30772669,-1236.27479,-1236.317827,9
154586,c1cc(nc(c1O)Cl)O,0.315,71.760045892924,-0.320649,0.090999,0.411648,0.088416,28.53,-856.259749,-857.82363291,-856.16297,-856.203643,9
154587,c1cc(nc(c1Cl)O)O,2.4973,71.552898293737,-0.326662,0.102509,0.429171,0.088853,28.188,-856.266426,-857.82895883,-856.16929,-856.209858,9
154588,c1cc(nc(c1Cl)Cl)O,1.1956,77.250255263354,-0.337339,0.085711,0.42305,0.074374,27.857,-1240.182907,-1242.13317443,-1240.100068,-1240.141671,9
154589,c1cc(nc(c1O)O)Cl,1.3298,71.515037607731,-0.322802,0.101788,0.42458999999999997,0.087893,29.014,-856.251356,-857.81518431,-856.15486,-856.196035,9
154590,c1cc(nc(c1O)Cl)Cl,2.3516,77.737148686895,-0.33924,0.082012,0.42125199999999996,0.074088,28.04,-1240.175892,-1242.1286657,-1240.093311,-1240.134944,9
154591,c1cc(nc(c1Cl)O)Cl,0.9436,78.01348562855,-0.338253,0.08541,0.423663,0.07443,27.834,-1240.183963,-1242.13410364,-1240.10106,-1240.142722,9
154592,c1cc(nc(c1Cl)Cl)Cl,2.9096,83.438279633922,-0.354481,0.075002,0.429483,0.059845,27.548,-1624.096489,-1626.43540107,-1624.027989,-1624.070662,9
154593,c1c(cnc(c1Cl)O)O,1.9798,71.236970655091,-0.323129,0.088499,0.411628,0.087984,28.895,-856.247126,-857.81044181,-856.150626,-856.191579,9
154594,c1c(cnc(c1O)Cl)O,0.4375,71.966905400808,-0.323897,0.099507,0.423404,0.08777,29.051,-856.241096,-857.80500976,-856.144762,-856.185806,9
154595,c1c(cnc(c1Cl)Cl)O,3.916,77.140271298106,-0.337284,0.081696,0.41897999999999996,0.073725,28.398,-1240.166224,-1242.11716584,-1240.08385,-1240.125752,9
154596,c1c(cnc(c1O)O)Cl,1.7859,71.220495758717,-0.323173,0.100479,0.423652,0.088356,28.689,-856.257801,-857.81972282,-856.161001,-856.201834,9
154597,c1c(cnc(c1Cl)O)Cl,2.9095,77.000822069967,-0.341086,0.080729,0.421815,0.074294,27.966,-1240.175725,-1242.12611804,-1240.092923,-1240.134616,9
154598,c1c(cnc(c1Cl)Cl)Cl,1.7956,83.136818612601,-0.355424,0.07303,0.428454,0.059865,27.564,-1624.093649,-1626.43148168,-1624.025111,-1624.067811,9
154599,c1c(nc(c(n1)O)Cl)O,1.9397,68.090823141107,-0.331732,0.069684,0.401416,0.076578,27.517,-872.252428,-873.85701062,-872.167627,-872.208143,9
154600,c1c(nc(c(n1)Cl)O)O,3.6468,68.686033657875,-0.330265,0.081591,0.411856,0.076879,27.289,-872.258029,-873.86110064,-872.17298,-872.213428,9
154601,c1c(nc(c(n1)Cl)Cl)O,2.0926,73.916379580473,-0.346799,0.063977,0.41077600000000003,0.062346,26.934,-1256.171938,-1258.16375806,-1256.101257,-1256.142719,9
154602,c1c(nc(c(n1)O)O)Cl,0.6771,68.340866333983,-0.329676,0.083088,0.412764,0.076853,27.324,-872.257472,-873.860394,-872.172437,-872.212929,9
154603,c1c(nc(c(n1)O)Cl)Cl,4.4991,73.973575098833,-0.351027,0.061537,0.412564,0.062345,26.955,-1256.169408,-1258.16255967,-1256.098724,-1256.140207,9
154604,c1c(nc(c(n1)Cl)O)Cl,1.4844,74.738086361279,-0.348048,0.066044,0.414092,0.062491,26.854,-1256.173947,-1258.16556332,-1256.103131,-1256.144616,9
154605,c1c(nc(c(n1)Cl)Cl)Cl,0.9557,80.133875750182,-0.364182,0.05383,0.418012,0.047893,26.57,-1640.086128,-1642.46639503,-1640.029717,-1640.072257,9
154606,c1c(c(cnc1O)O)Cl,2.0852,71.397401265172,-0.32471,0.090553,0.415263,0.088194,28.722,-856.252278,-857.81410203,-856.155598,-856.196529,9
154607,c1c(c(cnc1Cl)O)O,4.557,70.995439420977,-0.331437,0.105679,0.43711599999999995,0.08793,29.047,-856.246868,-857.8100801,-856.150343,-856.191462,9
154608,c1c(c(cnc1Cl)O)Cl,2.251,77.307713754983,-0.343869,0.081292,0.425161,0.073875,28.263,-1240.1682,-1242.11885839,-1240.085705,-1240.127621,9
154609,c1c(c(cnc1O)Cl)O,4.4826,70.903411166493,-0.335465,0.108486,0.443951,0.088218,28.808,-856.248144,-857.8099506,-856.151396,-856.192413,9
154610,c1c(c(cnc1O)Cl)Cl,0.9686,76.7229870531,-0.342895,0.083733,0.426628,0.074444,27.814,-1240.181304,-1242.13008329,-1240.09839,-1240.139985,9
154611,c1c(c(cnc1Cl)Cl)O,2.9021,77.226457566597,-0.35271,0.093692,0.446402,0.074134,28.122,-1240.171903,-1242.12205391,-1240.089189,-1240.131012,9
154612,c1c(c(cnc1Cl)Cl)Cl,1.2332,82.819946625366,-0.361348,0.073432,0.43478,0.059927,27.51,-1624.094888,-1626.4323088,-1624.026297,-1624.068948,9
154613,c1c(c(nc(n1)O)Cl)O,2.2902,66.88883910218,-0.343422,0.074813,0.418235,0.07684,27.374,-872.257239,-873.85979443,-872.172182,-872.212702,9
154614,c1c(c(nc(n1)Cl)O)O,3.4724,66.605021963795,-0.34618,0.090838,0.437018,0.076665,27.564,-872.257062,-873.85917584,-872.172107,-872.212756,9
154615,c1c(c(nc(n1)O)O)Cl,0.7269,66.484542845279,-0.350424,0.094108,0.44453200000000004,0.077634,26.838,-872.270924,-873.87023721,-872.185182,-872.22557,9
154616,c1c(c(nc(n1)O)Cl)Cl,2.0901,72.395419377559,-0.362928,0.070464,0.433392,0.062938,26.602,-1256.181878,-1258.17066105,-1256.110651,-1256.152059,9
154617,c1c(c(nc(n1)Cl)O)Cl,3.73,72.886793557978,-0.366029,0.078433,0.444462,0.062881,26.619,-1256.182047,-1258.17106077,-1256.110862,-1256.152317,9
154618,c1c(c(nc(n1)Cl)Cl)Cl,2.0152,78.70564515832,-0.377691,0.060817,0.438508,0.048106,26.452,-1640.091398,-1642.46933002,-1640.034782,-1640.077292,9
154619,c1cc(ccc1C=O)Cl,1.8445,82.358730454518,-0.352688,0.059032,0.41172,0.100333,27.569,-803.230931,-804.68310644,-803.122227,-803.163279,9
154620,c1cc(ncc1Cl)C=O,1.9599,77.1314115029,-0.362923,0.04977,0.412693,0.088447,26.67,-819.224322,-820.71505865,-819.12762,-819.168515,9
154621,c1c(ncc(n1)Cl)C=O,1.7277,73.196529918447,-0.375592,0.037902,0.413494,0.076464,25.777,-835.214327,-836.74550031,-835.129702,-835.170546,9
154622,c1cc(ncc1C=O)Cl,3.4416,77.751141836974,-0.365691,0.051113,0.416804,0.088375,26.689,-819.224236,-820.71628979,-819.127573,-819.168564,9
154623,c1c(cnc(n1)Cl)C=O,2.0884,72.718204371779,-0.392877,0.042865,0.43574199999999996,0.076571,25.692,-835.218776,-836.74945388,-835.134026,-835.174939,9
154624,c1c(ncc(n1)Cl)C=O,1.7276,73.196342527647,-0.375591,0.037904,0.413495,0.076464,25.777,-835.214327,-836.74550009,-835.129701,-835.170536,9
154625,C#Cc1cnc(cn1)Cl,1.3226,81.191863912524,-0.346789,0.056882,0.403671,0.07623,26.835,-798.132853,-799.59610808,-798.048382,-798.089199,9
154626,c1c(ncc(n1)Cl)C#N,2.6673,73.89984834395,-0.382664,0.034753,0.417417,0.065725,25.021,-814.188478,-815.6836906,-814.114806,-814.15519,9
154627,C#Cc1ccc(nc1)Cl,2.8497,85.272558437374,-0.336749,0.073272,0.410021,0.088232,27.805,-782.145863,-783.56915315,-782.049266,-782.090195,9
154628,c1cc(ncc1C#N)Cl,2.5791,78.106111952351,-0.372139,0.051976,0.424115,0.077752,25.968,-798.202938,-799.65837664,-798.117112,-798.157635,9
154630,c1c(cnc(n1)Cl)C#N,0.5378,73.386241743964,-0.395152,0.043341,0.438493,0.065905,24.965,-814.196442,-815.69091548,-814.122584,-814.162997,9
154631,C#Cc1cnc(cn1)Cl,1.3226,81.191866868245,-0.346789,0.056882,0.403671,0.07623,26.835,-798.132853,-799.59610802,-798.048382,-798.089196,9
154632,c1c(ncc(n1)Cl)C#N,2.6673,73.899859481622,-0.382664,0.034753,0.417417,0.065725,25.022,-814.188478,-815.68369069,-814.114806,-814.155187,9
154633,Cc1ccnc(c1C)Cl,3.6585,85.388912455492,-0.339626,0.105793,0.445419,0.133988,31.898,-784.620176,-786.01099221,-784.476594,-784.520034,9
154634,Cc1c(ncnc1Cl)C,2.7066,80.508056222986,-0.362484,0.098374,0.460858,0.122155,30.984,-800.621451,-802.05063675,-800.48971,-800.533542,9
154635,Cc1ccnc(c1N)Cl,3.9962,83.510370362765,-0.305703,0.111968,0.417671,0.123234,31.897,-800.620161,-802.05381669,-800.487625,-800.529975,9
154636,Cc1c(c(ncn1)Cl)N,3.7012,78.893334841276,-0.318968,0.099338,0.41830599999999996,0.111355,31.021,-816.61992,-818.09298113,-816.499333,-816.541693,9
154637,Cc1c(ccnc1Cl)N,5.0968,83.184895787182,-0.331229,0.122633,0.453862,0.123175,32.081,-800.621441,-802.05456961,-800.488818,-800.531595,9
154638,Cc1c(ncnc1Cl)N,4.3621,78.383588681486,-0.339489,0.111446,0.450935,0.111486,31.069,-816.630193,-818.10219765,-816.509182,-816.55249,9
154639,Cc1c(c(ccn1)Cl)O,3.4288,78.543255084872,-0.330096,0.103093,0.433189,0.110975,30.304,-820.435139,-821.91211602,-820.315111,-820.35728,9
154640,Cc1c(c(ccn1)O)Cl,1.3206,77.942586515293,-0.350503,0.111424,0.461927,0.111199,30.156,-820.438603,-821.91501225,-820.318397,-820.360446,9
154641,Cc1c(c(ccn1)Cl)Cl,0.3918,83.52868988687,-0.35148,0.092155,0.443635,0.096875,29.749,-1204.357509,-1206.22075138,-1204.251508,-1204.294413,9
154642,Cc1cncc(c1O)Cl,3.5894,77.918780210201,-0.344297,0.113553,0.45785000000000003,0.111076,30.366,-820.430532,-821.90600907,-820.310327,-820.352581,9
154643,Cc1cncc(c1Cl)O,2.5407,77.929062488103,-0.332592,0.098561,0.431153,0.111131,30.25,-820.433012,-821.90916792,-820.31286,-820.354831,9
154644,Cc1cncc(c1Cl)Cl,1.6531,83.207554358593,-0.351972,0.088558,0.44053,0.097076,29.659,-1204.355991,-1206.21847969,-1204.249803,-1204.292618,9
154645,Cc1ccnc(c1O)Cl,2.1572,78.595732931949,-0.332943,0.10313,0.436073,0.111208,30.154,-820.438009,-821.91592882,-820.317794,-820.359875,9
154646,Cc1ccnc(c1Cl)O,5.2723,77.772227890403,-0.336315,0.100104,0.436419,0.111352,30.104,-820.440426,-821.91680011,-820.320087,-820.362074,9
154647,Cc1ccnc(c1Cl)Cl,3.73,83.535362870327,-0.349535,0.09212,0.44165499999999996,0.097004,29.686,-1204.358305,-1206.22229624,-1204.252198,-1204.295049,9
154648,Cc1c(c(ncn1)Cl)O,3.5829,74.020439749551,-0.348568,0.090171,0.438739,0.098962,29.579,-836.429603,-837.94603407,-836.321552,-836.364007,9
154649,Cc1c(c(ncn1)O)Cl,2.6791,72.74510236192,-0.366203,0.095832,0.462035,0.099702,29.026,-836.442284,-837.95733505,-836.333679,-836.375774,9
154650,Cc1c(c(ncn1)Cl)Cl,2.6098,78.801541840352,-0.370471,0.083847,0.454318,0.085172,28.732,-1220.357191,-1222.26025809,-1220.262991,-1220.305891,9
154651,Cc1c(ccnc1Cl)O,4.0077,78.09360784388,-0.345744,0.110294,0.456038,0.111076,30.371,-820.437053,-821.91348575,-820.31685,-820.359332,9
154652,Cc1c(ccnc1O)Cl,6.8198,78.092381580581,-0.334546,0.100385,0.434931,0.111401,30.018,-820.447682,-821.92274641,-820.327184,-820.370101,9
154653,Cc1c(ccnc1Cl)Cl,1.8648,83.661613798194,-0.354916,0.091236,0.446152,0.097008,29.715,-1204.360896,-1206.22474049,-1204.254732,-1204.297935,9
154654,Cc1c(ncnc1Cl)O,3.3787,72.770346353782,-0.368708,0.096797,0.46550499999999995,0.099518,29.181,-836.440049,-837.95540198,-836.331521,-836.374139,9
154655,Cc1c(ncnc1Cl)Cl,1.484,79.052890828183,-0.376773,0.079451,0.456224,0.08528,28.666,-1220.360562,-1222.26400685,-1220.266214,-1220.309571,9
154656,c1cnc(c(c1N)N)Cl,4.3725,80.051271294382,-0.309447,0.126267,0.43571400000000005,0.11318,30.955,-816.621353,-818.09447209,-816.499268,-816.540748,9
154657,c1nc(c(c(n1)Cl)N)N,1.4659,75.436107424933,-0.31804,0.112807,0.430847,0.101663,29.875,-832.628481,-834.14066932,-832.518067,-832.559368,9
154658,c1c(c(c(cn1)Cl)O)N,3.8635,73.908666871964,-0.345652,0.107693,0.453345,0.10084,29.064,-836.429955,-837.94448624,-836.320289,-836.36226,9
154659,c1c(c(c(cn1)O)Cl)N,1.1318,75.994456475715,-0.309296,0.111357,0.420653,0.100059,30.585,-836.426266,-837.94494697,-836.317299,-836.358767,9
154660,c1c(c(c(cn1)Cl)Cl)N,3.0186,81.450820303727,-0.317931,0.094072,0.412003,0.086085,29.891,-1220.352591,-1222.25852408,-1220.257535,-1220.299804,9
154661,c1cnc(c(c1N)O)Cl,3.0895,75.315748176404,-0.329767,0.116138,0.445905,0.100313,29.974,-836.4293,-837.94664633,-836.320064,-836.361897,9
154662,c1cnc(c(c1N)Cl)O,3.0162,75.697873126001,-0.330439,0.124378,0.45481699999999997,0.100705,30.214,-836.446457,-837.96422644,-836.336884,-836.378364,9
154663,c1cnc(c(c1N)Cl)Cl,4.926,81.372385771943,-0.339548,0.107673,0.44722100000000004,0.086056,30.002,-1220.359361,-1222.26662093,-1220.264192,-1220.306862,9
154664,c1nc(c(c(n1)Cl)O)N,4.2047,70.859221494541,-0.342793,0.104142,0.446935,0.08869,29.029,-852.436022,-853.99238186,-852.338513,-852.380274,9
154665,c1nc(c(c(n1)O)Cl)N,4.0672,70.138152947228,-0.348159,0.119685,0.467844,0.089032,29.184,-852.45059,-854.00810031,-852.352634,-852.394607,9
154666,c1nc(c(c(n1)Cl)Cl)N,3.5674,76.676545060167,-0.349257,0.094536,0.443793,0.074716,28.721,-1236.36669,-1238.31254856,-1236.28306,-1236.325492,9
154667,c1cnc(c(c1O)N)Cl,4.2412,76.081120929792,-0.303867,0.120707,0.424574,0.100209,30.551,-836.433777,-837.95352628,-836.32471,-836.366103,9
154668,c1cnc(c(c1Cl)N)O,1.1502,75.780394198599,-0.300146,0.113353,0.413499,0.10064,30.188,-836.444755,-837.96255737,-836.335384,-836.376564,9
154669,c1cnc(c(c1Cl)N)Cl,3.598,81.9194511747,-0.315968,0.095101,0.411069,0.086119,29.92,-1220.359817,-1222.26787561,-1220.264749,-1220.307051,9
154670,c1nc(c(c(n1)Cl)N)O,3.4288,68.663268915996,-0.372338,0.092835,0.465173,0.089239,27.991,-852.440857,-853.99490839,-852.342861,-852.385557,9
154671,c1nc(c(c(n1)Cl)N)Cl,2.8064,77.661705071011,-0.328823,0.082138,0.41096099999999997,0.074336,28.936,-1236.359333,-1238.30752622,-1236.276148,-1236.318392,9
154672,c1nc(c(c(n1)N)Cl)N,1.6174,75.305919835495,-0.327968,0.13608,0.464048,0.100522,31.399,-832.639013,-834.15316884,-832.528764,-832.572547,9
154673,c1c(c(c(cn1)O)Cl)O,3.3836,70.666379914755,-0.330139,0.100016,0.430155,0.088148,28.741,-856.243488,-857.8063529,-856.146852,-856.187646,9
154674,c1c(c(c(cn1)Cl)O)O,2.9777,70.367646195785,-0.337909,0.108544,0.446453,0.088277,28.712,-856.24669,-857.80896297,-856.149915,-856.190768,9
154675,c1c(c(c(cn1)Cl)O)Cl,1.8051,76.351019691064,-0.359132,0.094587,0.453719,0.074486,27.798,-1240.171212,-1242.12051507,-1240.088227,-1240.129828,9
154676,c1c(c(c(cn1)Cl)Cl)Cl,0.1786,81.609901631896,-0.362272,0.074111,0.43638299999999997,0.060019,27.436,-1624.089442,-1626.42545897,-1624.02076,-1624.063295,9
154677,c1cnc(c(c1O)Cl)O,2.9777,70.19117888435,-0.348306,0.110076,0.458382,0.088666,28.383,-856.255279,-857.81788415,-856.158227,-856.198889,9
154678,c1cnc(c(c1Cl)O)O,1.7172,70.828605925623,-0.328064,0.102964,0.431028,0.088508,28.553,-856.257057,-857.81841597,-856.160119,-856.200888,9
154679,c1cnc(c(c1Cl)Cl)O,1.6401,76.028921089641,-0.350276,0.08412,0.434396,0.074392,27.83,-1240.175269,-1242.12502682,-1240.092399,-1240.133928,9
154680,c1cnc(c(c1O)O)Cl,1.8392,70.67177600193,-0.342607,0.110884,0.453491,0.088384,28.599,-856.252303,-857.81600875,-856.155481,-856.196228,9
154681,c1cnc(c(c1O)Cl)Cl,2.3785,76.150910417716,-0.362152,0.095013,0.457165,0.074392,27.806,-1240.174385,-1242.12501075,-1240.091526,-1240.133037,9
154682,c1cnc(c(c1Cl)Cl)Cl,2.2632,81.960312523878,-0.362399,0.075529,0.43792800000000004,0.059959,27.446,-1624.092025,-1626.429426,-1624.023427,-1624.065957,9
154683,c1nc(c(c(n1)O)Cl)O,1.7644,65.576623947166,-0.36627,0.103498,0.46976799999999996,0.077657,26.806,-872.26665,-873.8665109,-872.180871,-872.221204,9
154684,c1nc(c(c(n1)Cl)Cl)O,4.1199,73.174063738964,-0.350447,0.060506,0.410953,0.063159,26.507,-1256.183481,-1258.17247786,-1256.111972,-1256.153513,9
154685,c1nc(c(c(n1)Cl)Cl)Cl,0.2395,77.508965325241,-0.381357,0.066119,0.447476,0.048293,26.367,-1640.090379,-1642.46747299,-1640.033591,-1640.075983,9
154690,C#Cc1cncnc1Cl,2.3204,77.759524028578,-0.355155,0.063594,0.418749,0.076585,26.746,-798.140652,-799.60206246,-798.055839,-798.096524,9
154691,c1c(c(ncn1)Cl)C#N,2.8641,71.296171749134,-0.400053,0.041861,0.441914,0.06602,24.967,-814.196385,-815.68974989,-814.122411,-814.162722,9
154692,c1ccc(c(c1)C=O)Cl,7.0837,80.492269465438,-0.354571,0.05902,0.41359100000000004,0.10048,27.603,-803.228728,-804.68014273,-803.119874,-803.160828,9
154693,c1cncc(c1Cl)C=O,0.8727,75.834605771089,-0.380346,0.050922,0.43126800000000004,0.088447,26.623,-819.216384,-820.70735971,-819.119649,-819.160556,9
154694,c1cc(c(nc1)Cl)C=O,4.5063,76.360246155437,-0.364655,0.051937,0.416592,0.088252,26.692,-819.217238,-820.7094638,-819.12069,-819.161723,9
154695,c1cnc(c(n1)C=O)Cl,3.4912,71.918660464211,-0.374204,0.038592,0.412796,0.076281,25.808,-835.207789,-836.73896376,-835.123314,-835.164197,9
154696,c1c(c(ncn1)Cl)C=O,2.1987,70.515206603529,-0.400278,0.04127,0.44154800000000005,0.076767,25.746,-835.219099,-836.74846393,-835.134121,-835.174989,9
154697,ClC1=CNC(=N)C(=N)N1,4.0919,76.999849928687,-0.297221,0.124937,0.42215800000000003,0.100683,30.221,-832.575458,-834.08728947,-832.465773,-832.508138,9
154698,ClC1=CNC(=N)C(=O)N1,5.1949,72.426535417822,-0.309633,0.108957,0.41859,0.088916,28.876,-852.420983,-853.97785968,-852.323373,-852.365065,9
154699,ClC1=COC(=N)C(=N)O1,3.346,65.558288869267,-0.358389,0.084395,0.442784,0.075626,27.38,-872.191685,-873.79255359,-872.107594,-872.149165,9
154700,ClC1=COC(=N)C(=O)O1,2.0253,61.270108443063,-0.368267,0.063278,0.431545,0.063487,26.367,-892.026622,-893.67276012,-891.954846,-891.996058,9
154701,ClC1=COC(=O)C(=N)O1,3.6037,61.527504989915,-0.370074,0.071284,0.44135800000000003,0.063076,26.578,-892.024662,-893.67046789,-891.95319,-891.994805,9
154702,c1c(oc(=O)c(=O)o1)Cl,3.7805,57.27591563153,-0.3839,0.049665,0.43356500000000003,0.050898,25.662,-911.859251,-913.55044011,-911.80013,-911.841308,9
154703,CC1=CC(Cl)=COC1=N,2.8132,79.615468167524,-0.310861,0.072683,0.383544,0.110579,30.355,-820.394474,-821.87149388,-820.274839,-820.317105,9
154704,CC1=CNC(=N)C(Cl)=C1,2.4194,86.290495228351,-0.284209,0.088581,0.37278999999999995,0.123853,31.145,-800.601849,-802.03377979,-800.468784,-800.511288,9
154705,CC1=CNC(=N)C(Cl)=N1,3.1245,82.142280543012,-0.298885,0.074942,0.373827,0.111809,30.341,-816.597499,-818.07112429,-816.476617,-816.518926,9
154706,Cc1c[nH]c(=O)c(n1)Cl,4.9927,77.032029831533,-0.324079,0.06427,0.388349,0.099671,29.167,-836.437182,-837.95562143,-836.328627,-836.370631,9
154707,CC1=COC(=N)C(Cl)=C1,3.8744,80.374471078209,-0.308864,0.074778,0.38364200000000004,0.110435,30.393,-820.397945,-821.87435344,-820.278374,-820.320853,9
154708,CC1=COC(=N)C(Cl)=N1,3.5888,76.085362645472,-0.33001,0.060604,0.390614,0.09845,29.518,-836.393338,-837.91076873,-836.285891,-836.328245,9
154709,Cc1coc(=O)c(n1)Cl,3.1616,71.651252041129,-0.350626,0.041819,0.392445,0.086344,28.483,-856.232013,-857.79571976,-856.136841,-856.178856,9
154710,CC1=NC(Cl)=CNC1=N,1.4205,81.951204967338,-0.296212,0.073482,0.36969399999999997,0.111658,30.378,-816.593148,-818.0668318,-816.472472,-816.514611,9
154711,Cc1c(=O)[nH]cc(n1)Cl,2.5282,76.392974245004,-0.322108,0.063621,0.385729,0.099427,29.273,-836.437027,-837.95573797,-836.328697,-836.370751,9
154712,CC1=NC(Cl)=COC1=N,1.366,75.595536338261,-0.326702,0.054129,0.380831,0.098393,29.553,-836.386688,-837.90509927,-836.279339,-836.321599,9
154713,Cc1c(=O)occ(n1)Cl,0.9111,71.032716658294,-0.347936,0.041185,0.38912100000000005,0.086107,28.575,-856.231727,-857.79547784,-856.13677,-856.178855,9
154714,NC1=CC(Cl)=COC1=N,1.1218,78.56643625351,-0.284892,0.092843,0.377735,0.099441,30.679,-836.400754,-837.92168131,-836.292265,-836.334332,9
154715,c1c(coc(=O)c1N)Cl,2.8703,73.395321850553,-0.303287,0.076146,0.37943299999999996,0.087345,29.618,-856.24027,-857.80657313,-856.144063,-856.185775,9
154716,NC1=CNC(=N)C(Cl)=C1,3.1912,82.498666517821,-0.272003,0.090327,0.36233,0.112431,31.435,-816.584594,-818.05720428,-816.463025,-816.505165,9
154717,NC1=CNC(=N)C(Cl)=N1,3.6035,79.603598051181,-0.276083,0.069643,0.34572600000000003,0.100673,30.508,-832.589832,-834.10578472,-832.480141,-832.522225,9
154718,c1c(nc(c(=O)[nH]1)Cl)N,5.4981,74.752527988478,-0.297996,0.060327,0.358323,0.088682,29.271,-852.431265,-853.99229989,-852.333837,-852.375365,9
154719,NC1=COC(=N)C(Cl)=C1,1.9782,76.722583466538,-0.296837,0.073526,0.370363,0.099476,30.375,-836.388253,-837.90590403,-836.279791,-836.321801,9
154720,NC1=COC(=N)C(Cl)=N1,4.0186,73.193309684764,-0.305993,0.058133,0.364126,0.087416,29.641,-852.386806,-853.94655445,-852.290495,-852.332493,9
154721,c1c(coc(=O)c1Cl)N,5.782,72.33427910688,-0.316013,0.056792,0.372805,0.087368,29.343,-856.229683,-857.79371514,-856.133495,-856.175185,9
154722,c1c(nc(c(=O)o1)Cl)N,2.7439,69.208461507296,-0.321948,0.039236,0.361184,0.075312,28.615,-872.225737,-873.83230771,-872.141722,-872.183306,9
154723,NC1=NC(Cl)=CNC1=N,1.7647,79.115222299359,-0.284756,0.089474,0.37423,0.101153,30.263,-832.598649,-834.11425729,-832.4887,-832.530245,9
154724,c1c(nc(c(=O)[nH]1)N)Cl,1.7496,74.071739283459,-0.300345,0.087043,0.38738799999999995,0.089067,29.208,-852.447991,-854.00967435,-852.350224,-852.391613,9
154725,NC1=NC(Cl)=COC1=N,2.8643,73.199675475554,-0.312955,0.069669,0.38262399999999996,0.087947,29.36,-852.392811,-853.95327946,-852.296144,-852.337747,9
154726,c1c(nc(c(=O)o1)N)Cl,1.544,69.096363906578,-0.324515,0.062691,0.387206,0.075873,28.371,-872.242927,-873.84960133,-872.158461,-872.199756,9
154727,OC1=CNC(=N)C(Cl)=C1,5.9868,78.104158139667,-0.28041,0.080976,0.361386,0.099663,30.494,-836.398218,-837.91671697,-836.289412,-836.33193,9
154728,[O-]C1=CC(Cl)=CNC1=[NH2+],7.0925,83.737247830003,-0.26341,0.094066,0.35747599999999996,0.099619,30.601,-836.410397,-837.93856905,-836.301572,-836.344556,9
154729,ClC1=CNC(=N)C(Cl)=C1,3.8128,83.456911815141,-0.298206,0.07633,0.37453600000000004,0.086506,29.169,-1220.331503,-1222.23594222,-1220.236217,-1220.278487,9
154730,OC1=CNC(=N)C(Cl)=N1,3.597,74.651582346778,-0.292367,0.065427,0.357794,0.088392,29.073,-852.403165,-853.96302813,-852.306167,-852.347457,9
154731,ClC1=CNC(=N)C(Cl)=N1,2.5509,80.061865650392,-0.310591,0.056816,0.367407,0.074805,28.094,-1236.331842,-1238.27933123,-1236.248449,-1236.290454,9
154732,c1c(c[nH]c(=O)c1Cl)O,0.8261,73.39740339701,-0.304245,0.067258,0.37150299999999997,0.088041,29.021,-856.247337,-857.81121648,-856.150504,-856.19222,9
154733,c1c(c[nH]c(=O)c1Cl)Cl,3.4331,78.522643667942,-0.322847,0.062671,0.385518,0.074684,27.82,-1240.17964,-1242.12939952,-1240.096412,-1240.138282,9
154734,c1c(nc(c(=O)[nH]1)Cl)O,3.4139,70.231779740539,-0.314677,0.04949,0.36416699999999996,0.076701,27.614,-872.250414,-873.85581309,-872.165387,-872.20617,9
154735,OC1=CC(Cl)=COC1=N,1.6558,72.928630713781,-0.310042,0.077714,0.387756,0.087955,28.235,-856.219115,-857.7833984,-856.122811,-856.163585,9
154736,ClC1=COC(=N)C(Cl)=C1,2.1826,77.607551224804,-0.323751,0.054442,0.378193,0.073504,28.191,-1240.130915,-1242.08121636,-1240.048736,-1240.090979,9
154737,OC1=NC(Cl)=COC1=N,1.9338,67.443329526933,-0.32793,0.063508,0.391438,0.076173,27.499,-872.214013,-873.81632943,-872.129521,-872.17049,9
154738,ClC1=COC(=N)C(Cl)=N1,2.8355,74.110432162787,-0.341035,0.041845,0.38288,0.061361,27.294,-1256.125871,-1258.11727445,-1256.055975,-1256.098107,9
154739,c1c(coc(=O)c1Cl)Cl,3.122,73.448350345605,-0.344955,0.041685,0.38664,0.061254,27.177,-1259.973318,-1261.96910291,-1259.903555,-1259.945478,9
154740,c1c(nc(c(=O)o1)O)Cl,2.181,63.4148373754,-0.34725,0.048654,0.39590400000000003,0.06392,26.473,-892.052204,-893.70038376,-891.980136,-892.020781,9
154741,c1c(nc(c(=O)o1)Cl)Cl,2.1797,69.943650258095,-0.360696,0.022873,0.383569,0.049241,26.247,-1275.963773,-1278.00144742,-1275.906182,-1275.947934,9
154742,CC1=CC(=N)OC=C1Cl,2.087,80.014931334546,-0.312062,0.074997,0.387059,0.110526,30.383,-820.395621,-821.87259445,-820.275993,-820.318382,9
154743,CC1=CNC(=N)N=C1Cl,6.2624,82.063436540607,-0.315622,0.081196,0.396818,0.111677,30.36,-816.596178,-818.06916487,-816.475413,-816.51782,9
154744,Cc1c[nH]c(=O)nc1Cl,6.0791,76.340175137803,-0.347115,0.067929,0.415044,0.099904,29.003,-836.447397,-837.96488926,-836.338654,-836.380608,9
154745,CC1=COC(=N)C=C1Cl,2.7028,80.800424003561,-0.312897,0.071095,0.383992,0.110611,30.31,-820.397671,-821.87494996,-820.277983,-820.320314,9
154746,CC1=COC(=N)N=C1Cl,3.5884,76.473403401469,-0.34295,0.060477,0.403427,0.098898,29.265,-836.402316,-837.92010002,-836.294449,-836.336893,9
154747,Cc1coc(=O)nc1Cl,5.3963,71.554075589557,-0.375463,0.046455,0.421918,0.086506,28.384,-856.243252,-857.80698751,-856.147925,-856.190056,9
154748,CC1=NC(=N)NC=C1Cl,2.402,81.492204874481,-0.30848,0.081573,0.390053,0.111873,30.303,-816.603099,-818.07446312,-816.482106,-816.524619,9
154749,CC1=NC(=N)OC=C1Cl,2.1145,75.650760485854,-0.338832,0.063144,0.401976,0.098587,29.466,-836.397922,-837.91478184,-836.290277,-836.333024,9
154750,Cc1c(coc(=O)n1)Cl,2.6148,70.770359553061,-0.368889,0.049318,0.418207,0.086062,28.673,-856.238601,-857.80173575,-856.143598,-856.18608,9
154751,NC1=CC(=N)OC=C1Cl,4.841,78.386351065818,-0.298555,0.093918,0.392473,0.09935,30.829,-836.396003,-837.91712008,-836.287401,-836.330073,9
154752,c1c(c(coc1=O)Cl)N,5.3646,73.304339123524,-0.327563,0.083628,0.411191,0.087306,29.735,-856.244505,-857.81148642,-856.148218,-856.190261,9
154753,NC1=CNC(=N)N=C1Cl,1.2953,77.917522665523,-0.315291,0.077957,0.393248,0.100922,29.869,-832.597907,-834.10963514,-832.487805,-832.531181,9
154754,c1c(c(nc(=O)[nH]1)Cl)N,6.6044,73.92375013926,-0.31496,0.06441,0.37937,0.088641,29.272,-852.436285,-853.99697221,-852.338839,-852.380596,9
154755,NC1=COC(=N)C=C1Cl,3.633,77.567559937912,-0.295464,0.068488,0.363952,0.099456,30.457,-836.386523,-837.90599922,-836.278049,-836.320148,9
154756,NC1=COC(=N)N=C1Cl,4.0715,73.535976624156,-0.319441,0.060318,0.37975899999999996,0.087425,29.594,-852.389334,-853.95004334,-852.292982,-852.335199,9
154757,c1c(c(coc1=O)N)Cl,4.8691,72.595370352466,-0.316399,0.056412,0.372811,0.087292,29.444,-856.233103,-857.79846728,-856.137003,-856.178671,9
154758,c1c(c(nc(=O)o1)Cl)N,6.2178,68.851480425797,-0.339938,0.044051,0.383989,0.075314,28.563,-872.232287,-873.83893945,-872.14823,-872.190078,9
154759,NC1=NC(=[NH2+])[N-]C=C1Cl,2.2524,76.885446242796,-0.312228,0.125004,0.437232,0.100543,31.373,-832.641445,-834.15571527,-832.531284,-832.574719,9
154760,NC1=NC(=N)OC=C1Cl,0.0,73.080332412063,-0.332665,0.085816,0.418481,0.088303,29.305,-852.410636,-853.97039536,-852.313472,-852.355476,9
154761,c1c(c(nc(=O)[nH]1)N)Cl,4.8657,72.483641895447,-0.342349,0.090942,0.433291,0.08918,29.135,-852.456416,-854.0152118,-852.358466,-852.400103,9
154762,c1c(c(nc(=O)o1)N)Cl,5.7865,68.19307248372,-0.369137,0.074432,0.443569,0.076026,28.332,-872.25483,-873.86042245,-872.17017,-872.21169,9
154763,[O-]C1=CC(=[NH2+])NC=C1Cl,8.7595,76.05720024099,-0.317606,0.121837,0.43944300000000003,0.099416,29.53,-836.424032,-837.94460183,-836.315762,-836.35746,9
154764,ClC1=CNC(=N)C=C1Cl,1.0064,84.166677132947,-0.299115,0.074493,0.37360800000000005,0.086725,29.013,-1220.335808,-1222.2410128,-1220.240325,-1220.282531,9
154765,ClC1=CNC(=N)N=C1Cl,5.6562,79.732374719052,-0.326817,0.065817,0.39263400000000004,0.074524,28.224,-1236.327681,-1238.27406341,-1236.244462,-1236.28682,9
154766,c1c(c(c[nH]c1=O)O)Cl,2.9011,73.394478355416,-0.310222,0.067533,0.377755,0.088344,28.741,-856.2522,-857.81706926,-856.155334,-856.196362,9
154767,c1c(c(c[nH]c1=O)Cl)Cl,2.8394,78.163875731834,-0.328383,0.064435,0.392818,0.074551,27.867,-1240.179095,-1242.12934932,-1240.096002,-1240.137822,9
154768,ClC1=COC(=N)C=C1Cl,1.6127,78.012412772805,-0.32459,0.059843,0.38443299999999997,0.073327,28.238,-1240.133904,-1242.08358356,-1240.051893,-1240.094111,9
154769,ClC1=COC(=N)N=C1Cl,3.6458,74.268330722216,-0.354979,0.046498,0.401477,0.061395,27.297,-1256.130219,-1258.12183149,-1256.060233,-1256.102623,9
154770,c1c(c(coc1=O)Cl)Cl,2.3736,73.311658050223,-0.350863,0.043338,0.39420099999999997,0.061197,27.187,-1259.974272,-1261.97061095,-1259.904578,-1259.946443,9
154771,c1c(c(nc(=O)o1)Cl)Cl,3.8719,69.527408930532,-0.383255,0.030486,0.413741,0.049257,26.279,-1275.972133,-1278.00952049,-1275.914452,-1275.956532,9
154772,ClC1=CNC(=N)NC1=O,5.4677,71.697732885683,-0.341921,0.089908,0.43182899999999996,0.089706,28.348,-852.44558,-854.00040493,-852.347327,-852.388626,9
154773,ClC1=CNC(=O)NC1=N,3.598,70.720511711933,-0.344825,0.09133,0.43615499999999996,0.090171,27.997,-852.45873,-854.01183513,-852.360131,-852.401182,9
154774,c1c(c(=O)[nH]c(=O)[nH]1)Cl,3.6962,66.034182729915,-0.360122,0.080442,0.440564,0.077967,26.878,-872.296709,-873.89489223,-872.210495,-872.251262,9
154775,ClC1=COC(=N)NC1=N,1.4041,71.153488757146,-0.360433,0.094274,0.454707,0.088884,28.241,-852.406292,-853.96057377,-852.308857,-852.350361,9
154776,ClC1=COC(=N)NC1=O,2.9554,66.239231782511,-0.373396,0.077524,0.45092,0.076809,27.124,-872.24872,-873.8482383,-872.163541,-872.20471,9
154777,ClC1=COC(=N)OC1=O,1.766,62.376453871158,-0.387614,0.060071,0.447685,0.063458,26.317,-892.045166,-893.69090722,-891.97335,-892.014944,9
154778,ClC1=COC(=O)NC1=N,2.8245,65.541152339254,-0.376994,0.079487,0.456481,0.077226,26.871,-872.257749,-873.85581014,-872.172255,-872.213151,9
154779,ClC1=COC(=O)OC1=N,4.6931,61.514743040932,-0.390773,0.064093,0.454866,0.063695,26.157,-892.050371,-893.69446228,-891.978413,-892.019581,9
154780,CC1=CNC=C(Cl)C1=N,5.8779,84.207711088918,-0.289436,0.128899,0.418335,0.123942,31.375,-800.590503,-802.02035747,-800.457402,-800.499611,9
154781,CC1=COC=C(Cl)C1=N,2.1088,77.49020955682,-0.328888,0.103239,0.43212700000000004,0.111451,29.962,-820.396591,-821.87055018,-820.276206,-820.318114,9
154782,NC1=CNC=C(Cl)C1=N,4.2131,83.11981854099,-0.269919,0.122947,0.39286600000000005,0.113022,31.427,-816.5913,-818.0668272,-816.46927,-816.510961,9
154783,NC1=COC=C(Cl)C1=N,1.6943,74.804973913292,-0.315605,0.103411,0.41901600000000006,0.100498,29.817,-836.383141,-837.89931832,-836.273891,-836.31533,9
154784,c1c(c(=O)c(co1)Cl)N,3.7329,71.798237798147,-0.324351,0.084278,0.408629,0.087965,29.208,-856.221781,-857.78829423,-856.125112,-856.166444,9
154785,OC1=CNC=C(Cl)C1=N,4.5843,77.911827307056,-0.290184,0.115311,0.405495,0.09952,28.669,-836.39557,-837.91604631,-836.287635,-836.328443,9
154786,ClC1=CNC=C(Cl)C1=N,5.9868,81.685692187884,-0.302561,0.111996,0.414557,0.086937,29.232,-1220.329089,-1222.23191184,-1220.233357,-1220.275585,9
154787,ClC1=COC=C(Cl)C1=N,3.0426,75.222407970938,-0.340287,0.090934,0.431221,0.074285,27.813,-1240.127889,-1242.07480691,-1240.045067,-1240.086926,9
154788,c1c(c(=O)c(co1)Cl)Cl,4.1344,71.233879024413,-0.368769,0.073004,0.441773,0.061858,26.927,-1259.959075,-1261.95318765,-1259.888758,-1259.930535,9
154789,CN1C(=N)C=CN=C1Cl,1.1025,79.472611269148,-0.321096,0.08708,0.408176,0.112367,29.373,-816.595838,-818.06705602,-816.474598,-816.516646,9
154790,CN1C(=N)C=NC=C1Cl,3.7249,80.364762668683,-0.302235,0.078693,0.380928,0.111811,29.66,-816.573897,-818.04575105,-816.453148,-816.495376,9
154791,CN1C(=N)N=CN=C1Cl,1.495,74.669427895198,-0.34952,0.075639,0.425159,0.100739,28.279,-832.601547,-834.11101572,-832.492003,-832.53424,9
154792,Cn1c(=O)cccc1Cl,2.6826,80.404506375109,-0.313552,0.07958,0.393132,0.111627,29.498,-820.433504,-821.91177066,-820.313033,-820.354851,9
154793,Cn1c(=O)ccnc1Cl,3.6796,74.289485358366,-0.35224,0.076149,0.428389,0.100164,28.363,-836.439334,-837.95615644,-836.330488,-836.372079,9
154794,Cn1c(=O)cncc1Cl,3.0004,76.252481801009,-0.325554,0.06078,0.386334,0.099692,28.563,-836.421561,-837.93976995,-836.31311,-836.354873,9
154795,Cn1c(=O)ncnc1Cl,3.3758,69.45263013859,-0.393099,0.063138,0.456237,0.088357,27.352,-852.440641,-853.99570064,-852.343649,-852.385468,9
154796,CN1C(Cl)=CC=NC1=N,2.5688,81.727397480302,-0.311072,0.079491,0.390563,0.112193,29.425,-816.589641,-818.06187896,-816.468519,-816.510863,9
154797,Cn1c(ccnc1=O)Cl,4.5643,76.18501863842,-0.344269,0.067812,0.412081,0.099605,28.58,-836.42945,-837.94760108,-836.320923,-836.363739,9
154798,CN1C=C(Cl)C=NC1=N,5.0687,81.162114173301,-0.309598,0.076883,0.38648099999999996,0.111799,29.713,-816.577081,-818.04887408,-816.456298,-816.498693,9
154799,CN1C=C(Cl)N=CC1=N,6.8198,82.088571750514,-0.296048,0.068116,0.364164,0.111902,29.674,-816.580952,-818.05430288,-816.460109,-816.502193,9
154800,Cn1cc(ncc1=O)Cl,3.0735,76.26988392459,-0.321958,0.056817,0.37877500000000003,0.099528,28.744,-836.422809,-837.94142697,-836.314385,-836.356644,9
154801,CN1C=CC(=N)C(Cl)=C1,6.2154,87.061444342372,-0.28853,0.12312,0.41165,0.123732,30.724,-800.579301,-802.00983125,-800.446246,-800.489461,9
154802,CN1C=NC(=N)C(Cl)=C1,6.5018,81.368790699836,-0.308789,0.111585,0.42037399999999997,0.112109,29.681,-816.58592,-818.05485134,-816.464649,-816.507591,9
154803,CN1C=CC(=N)N=C1Cl,6.4992,81.378784972658,-0.317328,0.115912,0.43324,0.111895,29.745,-816.582952,-818.05365537,-816.461951,-816.504696,9
154804,Cn1ccc(=O)cc1Cl,0.9436,80.879225148233,-0.325699,0.112986,0.438685,0.111502,29.719,-820.416584,-821.89380953,-820.296066,-820.338402,9
154805,Cn1ccc(=O)nc1Cl,7.2453,75.476166973662,-0.354056,0.105629,0.459685,0.099735,28.75,-836.424002,-837.94056986,-836.315349,-836.3577,9
154806,CN1C=NC(=N)C=C1Cl,2.3748,81.246203871347,-0.313631,0.112173,0.42580399999999996,0.111924,29.641,-816.580299,-818.04971377,-816.459297,-816.501955,9
154807,CN1C=NC(=N)N=C1Cl,6.4951,75.902864784913,-0.342479,0.108504,0.45098299999999997,0.100351,28.588,-832.59096,-834.09919181,-832.481673,-832.524243,9
154808,Cn1cnc(=O)cc1Cl,1.7956,75.270274550739,-0.349725,0.102483,0.452208,0.099757,28.654,-836.421199,-837.93646576,-836.312561,-836.35478,9
154809,Cn1cnc(=O)nc1Cl,7.7129,70.073294703624,-0.39084,0.096946,0.48778600000000005,0.087944,27.678,-852.427451,-853.98152005,-852.330696,-852.373248,9
154810,CN1C=CC(Cl)=NC1=N,3.9594,82.4379580472,-0.316612,0.080595,0.397207,0.112291,29.516,-816.599292,-818.07218613,-816.478102,-816.520161,9
154811,Cn1ccc(nc1=O)Cl,5.9473,76.760959079975,-0.351816,0.069184,0.42100000000000004,0.099811,28.595,-836.43894,-837.95721531,-836.330292,-836.372411,9
154812,CN1C=NC(Cl)=CC1=N,2.1501,80.591967960315,-0.319974,0.08608,0.40605399999999997,0.112561,29.316,-816.600522,-818.07151651,-816.47913,-816.520973,9
154813,Cn1cnc(cc1=O)Cl,4.5286,75.25783946339,-0.351712,0.075074,0.426786,0.100088,28.429,-836.442386,-837.9590483,-836.333504,-836.375477,9
154814,CN1C=NC(Cl)=NC1=N,6.455,75.558198775687,-0.354209,0.077211,0.43142,0.100459,28.406,-832.593301,-834.10402031,-832.484127,-832.525954,9
154815,Cn1cnc(nc1=O)Cl,5.2664,70.641639541802,-0.397764,0.064055,0.461819,0.088374,27.357,-852.444645,-854.00004122,-852.347619,-852.389455,9
154816,CN1C=CC=C(Cl)C1=N,2.8906,85.07686386425,-0.285885,0.089917,0.37580199999999997,0.124189,30.439,-800.594036,-802.02572989,-800.460884,-800.502815,9
154817,CN1C=CN=C(Cl)C1=N,5.8624,80.150075624951,-0.302898,0.08029,0.383188,0.111912,29.633,-816.57949,-818.05171013,-816.458708,-816.500651,9
154818,Cn1ccnc(c1=O)Cl,5.1256,75.871476783815,-0.325958,0.064738,0.39069600000000004,0.099832,28.57,-836.427603,-837.94546547,-836.318936,-836.361027,9
154819,CN1C=NC=C(Cl)C1=N,1.7086,78.877614602526,-0.316522,0.086975,0.403497,0.112819,29.24,-816.598875,-818.06815679,-816.477238,-816.518971,9
154820,CN=c1cc([nH]cn1)Cl,4.2636,82.947324638743,-0.306592,0.119874,0.42646599999999996,0.111208,30.292,-816.583679,-818.05585326,-816.463111,-816.506419,9
154821,CN=C1C=C(Cl)OC=N1,1.4591,77.437983044267,-0.337074,0.104762,0.441836,0.098716,28.848,-836.387098,-837.90354955,-836.279357,-836.322012,9
154822,CN=C1C=CNC(Cl)=C1,4.3392,87.806050611784,-0.29006,0.118821,0.408881,0.123008,31.287,-800.57746,-802.01136332,-800.445056,-800.488074,9
154823,CN=c1cc[nH]c(n1)Cl,4.2807,82.479482730344,-0.310672,0.120966,0.431638,0.111321,30.299,-816.58766,-818.06130143,-816.467025,-816.510206,9
154824,CN=c1ccoc(c1)Cl,4.617,81.59867828246,-0.323173,0.098099,0.421272,0.110334,29.855,-820.377691,-821.85589796,-820.258162,-820.301161,9
154825,CN=C1C=COC(Cl)=N1,4.1923,76.246180078853,-0.348311,0.090767,0.43907799999999997,0.098421,28.932,-836.380895,-837.89875344,-836.273327,-836.316724,9
154826,CN=C1N=CNC(Cl)=N1,5.4018,77.614820743325,-0.335075,0.109295,0.44437000000000004,0.099467,29.226,-832.586609,-834.09857585,-832.477949,-832.521148,9
154827,CN=c1ncoc(n1)Cl,2.0345,71.857591588944,-0.366511,0.099639,0.46614999999999995,0.086898,27.845,-852.391019,-853.94685009,-852.295243,-852.337863,9
154828,CN=c1cc[nH]cc1Cl,4.7801,86.547867722426,-0.284006,0.119045,0.403051,0.123224,31.344,-800.569465,-802.00272112,-800.436852,-800.47997,9
154829,CN=c1ccocc1Cl,1.5971,79.649173947903,-0.320329,0.098874,0.419203,0.110637,29.926,-820.37085,-821.84798159,-820.251084,-820.293806,9
154830,CN=C1N=CNC=C1Cl,5.5643,81.703692705176,-0.303594,0.117416,0.42101,0.111541,30.176,-816.58149,-818.05311611,-816.460647,-816.503801,9
154831,CN=C1NC(Cl)=CC=C1,1.5789,88.982327903271,-0.285405,0.087392,0.37279700000000005,0.123302,30.809,-800.585734,-802.02178946,-800.453167,-800.495973,9
154832,CN=C1NC(Cl)=CC=N1,3.9925,82.679386621313,-0.312887,0.079488,0.39237500000000003,0.110951,30.005,-816.57726,-818.05321937,-816.45714,-816.49992,9
154833,CN=C1NC(Cl)=CN=C1,0.7862,84.653155440238,-0.298658,0.069663,0.368321,0.111317,29.949,-816.572843,-818.04896428,-816.452313,-816.49519,9
154834,CN=C1NC(Cl)=NC=C1,1.7496,80.679093853868,-0.318774,0.090919,0.409693,0.11154,29.785,-816.590545,-818.06442731,-816.469886,-816.512526,9
154835,CN=C1NC(Cl)=NC=N1,1.0815,77.496506192884,-0.341362,0.076956,0.41831799999999997,0.100224,28.589,-832.597354,-834.10976061,-832.488106,-832.530824,9
154836,CN=c1cccc(o1)Cl,1.6905,81.860718523837,-0.307059,0.076961,0.38402000000000003,0.109841,30.126,-820.386427,-821.86750694,-820.267252,-820.310779,9
154837,CN=C1OC(Cl)=CC=N1,2.7838,79.920388020559,-0.333584,0.060872,0.394456,0.098207,29.067,-836.380986,-837.90340811,-836.273607,-836.316795,9
154838,CN=C1OC(Cl)=CN=C1,1.2485,77.632304538858,-0.325445,0.061502,0.386947,0.09796,29.169,-836.375145,-837.89534663,-836.267834,-836.3129,9
154839,CN=c1ccnc(o1)Cl,3.0925,77.068956783603,-0.339982,0.065115,0.40509700000000004,0.098363,28.956,-836.38633,-837.9066092,-836.278698,-836.322848,9
154840,CN=C1OC(Cl)=NC=N1,1.5924,72.580031792993,-0.369817,0.059319,0.429136,0.086381,28.22,-852.389616,-853.94958274,-852.294065,-852.337782,9
154841,CN=C1NC=C(Cl)C=N1,2.2349,84.522870884244,-0.301221,0.074191,0.375412,0.111623,29.904,-816.582544,-818.0571125,-816.461638,-816.504901,9
154842,CN=c1cnc(c[nH]1)Cl,2.0521,84.762199747613,-0.294052,0.063284,0.357336,0.111416,29.957,-816.571978,-818.04853876,-816.451364,-816.49421,9
154843,CN=C1OC=C(Cl)C=C1,0.9166,81.115887710531,-0.309525,0.072964,0.38248899999999997,0.110032,30.154,-820.384311,-821.86356737,-820.264959,-820.308279,9
154844,CN=C1OC=C(Cl)C=N1,2.9295,76.908145041,-0.335294,0.057669,0.39296299999999995,0.097971,29.294,-836.375925,-837.89579061,-836.268701,-836.312253,9
154845,CN=C1OC=C(Cl)N=C1,1.1205,77.660656288526,-0.324694,0.044287,0.368981,0.098029,29.27,-836.365224,-837.88651187,-836.257906,-836.301782,9
154846,CN=C1NC=CC(Cl)=N1,5.9158,83.330427095665,-0.317485,0.080358,0.397843,0.11117,30.038,-816.582842,-818.05930771,-816.462496,-816.505268,9
154847,CN=c1cc(nc[nH]1)Cl,1.9767,82.374266821368,-0.315218,0.081634,0.396852,0.112064,29.481,-816.593598,-818.06746297,-816.472457,-816.515106,9
154848,CN=C1NC=NC(Cl)=N1,5.8465,77.106770362387,-0.347666,0.075776,0.423442,0.099692,28.733,-832.588163,-834.10169591,-832.479435,-832.522218,9
154849,CN=C1OC=CC(Cl)=C1,2.3607,81.916835725284,-0.31112,0.075193,0.386313,0.109998,30.125,-820.38825,-821.86786371,-820.268929,-820.31233,9
154850,CN=C1OC=CC(Cl)=N1,2.4301,78.452809676878,-0.340061,0.061531,0.401592,0.098486,29.069,-836.387088,-837.90879743,-836.279467,-836.322553,9
154851,CN=c1cc(nco1)Cl,1.9839,77.612933936184,-0.332904,0.069592,0.40249599999999996,0.098475,29.015,-836.393453,-837.91206932,-836.285746,-836.329433,9
154852,CN=C1OC=NC(Cl)=N1,3.5141,73.102924374506,-0.369221,0.057879,0.42710000000000004,0.08658,28.11,-852.391848,-853.95093598,-852.296162,-852.339575,9
154853,CN=c1c(ccc[nH]1)Cl,2.47,87.986707664449,-0.279653,0.088413,0.368066,0.123479,30.838,-800.57919,-802.0145274,-800.44645,-800.489263,9
154854,CN=c1c(ncc[nH]1)Cl,2.8988,83.459529822181,-0.29537,0.075242,0.37061200000000005,0.111451,30.025,-816.572237,-818.04888734,-816.451612,-816.494524,9
154855,CN=c1c(cnc[nH]1)Cl,1.4814,81.091722385914,-0.308894,0.0855,0.394394,0.112107,29.602,-816.584294,-818.05677117,-816.463073,-816.505672,9
154856,CN=C1OC=CC=C1Cl,3.2075,80.560746765387,-0.306594,0.074808,0.38140199999999996,0.11012,30.028,-820.384452,-821.86358424,-820.265037,-820.308311,9
154857,CN=C1OC=CN=C1Cl,3.3988,75.665298045267,-0.33104,0.061107,0.392147,0.098219,29.093,-836.378036,-837.89748079,-836.2706,-836.314157,9
154858,CN=C1OC=NC=C1Cl,1.8254,75.057977676846,-0.3319,0.069258,0.40115799999999996,0.098525,28.961,-836.389346,-837.90617462,-836.281538,-836.325809,9
154859,CCc1ccc(nc1)Cl,3.5501,85.981862356792,-0.340243,0.099276,0.439519,0.135019,30.766,-784.615768,-786.00606691,-784.471441,-784.515038,9
154860,CCc1cnc(cn1)Cl,1.9221,82.215078749489,-0.350618,0.077575,0.428193,0.12315,29.824,-800.608268,-802.03875622,-800.47595,-800.519296,9
154861,CCc1cnc(nc1)Cl,4.2044,80.978592028061,-0.363128,0.084505,0.447633,0.123265,29.731,-800.611946,-802.04126423,-800.479497,-800.522998,9
154862,CCc1cnc(cn1)Cl,1.9221,82.215062436328,-0.350618,0.077575,0.428193,0.12315,29.825,-800.608268,-802.03875652,-800.47595,-800.519282,9
154863,CNc1ccc(nc1)Cl,5.0789,85.767332924061,-0.297014,0.104983,0.401997,0.123393,31.027,-800.60281,-802.03859539,-800.469986,-800.513246,9
154864,CNc1cnc(cn1)Cl,3.9616,82.232499167204,-0.307716,0.088281,0.395997,0.11156,30.059,-816.602794,-818.07859188,-816.481806,-816.525468,9
154865,CNc1cnc(nc1)Cl,5.9545,80.939725815065,-0.31176,0.088107,0.399867,0.111561,30.037,-816.598278,-818.07347561,-816.47739,-816.520599,9
154866,CNc1cnc(cn1)Cl,3.9616,82.232447275442,-0.307716,0.088282,0.39599799999999996,0.11156,30.059,-816.602794,-818.07859213,-816.481807,-816.525469,9
154867,COc1ccc(nc1)Cl,3.3258,79.478819288893,-0.329908,0.095985,0.42589299999999997,0.11158,29.129,-820.411739,-821.89186179,-820.291319,-820.333341,9
154868,COc1cnc(cn1)Cl,2.6926,75.695044977039,-0.337313,0.077751,0.415064,0.099786,28.141,-836.413955,-837.93357851,-836.305398,-836.347416,9
154869,COc1cnc(nc1)Cl,4.675,74.692498488102,-0.34721,0.07963,0.42684,0.09976,28.105,-836.406132,-837.92541047,-836.297654,-836.339584,9
154871,c1cc(ncc1CO)Cl,3.4526,77.52197269208,-0.346666,0.093297,0.439963,0.111983,29.266,-820.421506,-821.8955113,-820.30061,-820.343092,9
154872,c1c(ncc(n1)Cl)CO,0.717,73.888224841883,-0.361155,0.065584,0.426739,0.099876,28.174,-836.414202,-837.92962442,-836.305542,-836.348189,9
154873,c1c(cnc(n1)Cl)CO,3.366,72.600153385643,-0.370902,0.079445,0.450347,0.1002,28.24,-836.417292,-837.93021498,-836.308289,-836.350737,9
154874,c1c(ncc(n1)Cl)CO,1.7273,73.518212038651,-0.355885,0.072848,0.42873300000000003,0.100028,28.398,-836.413835,-837.92789975,-836.305014,-836.347266,9
154875,CCc1cccc(n1)Cl,2.9025,85.922107864775,-0.342112,0.09969,0.44180200000000003,0.134997,30.804,-784.61913,-786.00989243,-784.474854,-784.51836,9
154876,CCc1ccnc(c1)Cl,3.6721,85.358397533687,-0.348192,0.102577,0.450769,0.135097,30.727,-784.61687,-786.00693913,-784.47248,-784.51616,9
154877,CCc1ccnc(n1)Cl,3.8101,80.411509533826,-0.369954,0.093434,0.463388,0.122964,29.86,-800.615486,-802.04567709,-800.48328,-800.527652,9
154878,CCc1cncc(n1)Cl,1.7984,81.693175823922,-0.351631,0.079021,0.43065200000000003,0.123116,29.886,-800.606855,-802.03786707,-800.474615,-800.517674,9
154879,CCc1nccc(n1)Cl,1.4659,80.771265735875,-0.372277,0.091531,0.463808,0.12297,29.924,-800.617317,-802.04764214,-800.485133,-800.528754,9
154880,CCc1cc(ncn1)Cl,2.3874,80.876467291777,-0.379402,0.090932,0.47033400000000003,0.123434,29.716,-800.617573,-802.04649025,-800.484983,-800.528362,9
154881,CCc1ncnc(n1)Cl,1.684,75.426345475431,-0.419351,0.084772,0.504123,0.11137,28.838,-816.618753,-818.08692783,-816.498304,-816.541661,9
154882,CNc1cccc(n1)Cl,3.6479,85.851296947315,-0.30307,0.113415,0.416485,0.123449,31.041,-800.615199,-802.05089254,-800.482226,-800.525978,9
154883,CNc1ccnc(c1)Cl,5.5765,84.619479893918,-0.327699,0.121123,0.448822,0.123643,30.959,-800.609635,-802.04465019,-800.476536,-800.520017,9
154884,CNc1ccnc(n1)Cl,5.4892,80.606171806939,-0.341473,0.106214,0.44768700000000006,0.112298,29.542,-816.617284,-818.09159014,-816.495844,-816.538656,9
154885,CNc1cncc(n1)Cl,3.5546,81.897486507254,-0.311704,0.093116,0.40481999999999996,0.111549,30.055,-816.604641,-818.08066575,-816.483647,-816.527535,9
154886,CNc1cc(ccn1)Cl,2.8683,85.589976609482,-0.307294,0.111641,0.418935,0.123485,31.01,-800.612878,-802.04731608,-800.47986,-800.523605,9
154887,CNc1nccc(n1)Cl,2.7216,81.468462027931,-0.328585,0.101289,0.42987400000000003,0.112085,29.683,-816.621684,-818.09587218,-816.500228,-816.544541,9
154888,CNc1cc(ncn1)Cl,3.3988,80.603708279219,-0.340617,0.108079,0.448696,0.11207,27.735,-816.61743,-818.09193093,-816.496845,-816.538316,9
154889,CNc1ncnc(n1)Cl,3.7747,75.859009206676,-0.369538,0.0975,0.46703799999999995,0.10113,28.133,-832.627601,-834.13931247,-832.517477,-832.560508,9
154890,COc1cccc(n1)Cl,1.5918,79.490000895555,-0.33086,0.102904,0.433764,0.111694,29.092,-820.427254,-821.90700012,-820.306693,-820.348819,9
154891,COc1ccnc(c1)Cl,3.7327,78.641954008467,-0.353186,0.110576,0.463762,0.111774,29.039,-820.416976,-821.89646626,-820.296395,-820.338354,9
154892,COc1ccnc(n1)Cl,3.0511,74.156426660258,-0.366199,0.097085,0.46328400000000003,0.100125,27.967,-836.426864,-837.94519487,-836.318018,-836.359962,9
154893,COc1cncc(n1)Cl,1.688,75.487707506357,-0.340327,0.081832,0.422159,0.099812,28.123,-836.415192,-837.93501378,-836.306618,-836.348618,9
154894,COc1nccc(n1)Cl,1.7436,74.528761481883,-0.363038,0.087953,0.45099100000000003,0.100154,27.924,-836.426469,-837.94505127,-836.317611,-836.35952,9
154895,COc1cc(ncn1)Cl,2.7547,74.496395667937,-0.371423,0.09603,0.467453,0.1002,27.968,-836.42724,-837.94488221,-836.318293,-836.360296,9
154896,COc1ncnc(n1)Cl,3.1912,69.554407802334,-0.41782,0.082515,0.500335,0.088699,26.772,-852.430099,-853.98601811,-852.332824,-852.374552,9
154897,c1cc(nc(c1)Cl)CO,2.3147,77.627832158299,-0.34059,0.10128,0.44187,0.11155,29.601,-820.425088,-821.89959536,-820.304474,-820.34725,9
154898,c1cnc(cc1CO)Cl,4.5286,77.152058077401,-0.346256,0.101346,0.447602,0.111529,29.55,-820.421407,-821.89562542,-820.300751,-820.344066,9
154899,c1cnc(nc1CO)Cl,3.0069,72.311430686181,-0.376191,0.082026,0.458217,0.100082,28.346,-836.422276,-837.93569364,-836.313417,-836.355575,9
154900,c1c(nc(cn1)Cl)CO,2.4097,73.524916099139,-0.350851,0.079645,0.430496,0.099669,28.641,-836.413616,-837.92779422,-836.304982,-836.347672,9
154901,c1cnc(nc1Cl)CO,3.4746,73.052683043698,-0.386546,0.07586,0.462406,0.099925,28.215,-836.425371,-837.94016163,-836.316662,-836.359119,9
154902,c1c(ncnc1Cl)CO,1.2634,72.821720796517,-0.389523,0.081927,0.47145000000000004,0.099936,28.079,-836.423964,-837.93843682,-836.31519,-836.359353,9
154903,c1nc(nc(n1)Cl)CO,1.6861,67.825116674567,-0.42887,0.069725,0.49859499999999995,0.088107,27.25,-852.425017,-853.9778263,-852.328169,-852.370959,9
154904,CCc1cccnc1Cl,3.0882,84.916584108807,-0.342618,0.102089,0.44470699999999996,0.135327,30.662,-784.617361,-786.00675961,-784.472893,-784.515466,9
154905,CCc1cncnc1Cl,2.2963,79.650164433189,-0.369717,0.089813,0.45953,0.123698,29.626,-800.615233,-802.04298412,-800.482494,-800.524971,9
154906,CCc1c(nccn1)Cl,1.2494,80.99695549266,-0.352514,0.081341,0.433855,0.123347,29.749,-800.608989,-802.03868393,-800.476572,-800.519283,9
154907,CNc1cccnc1Cl,3.8173,85.104184550977,-0.297693,0.110341,0.408034,0.123486,30.971,-800.60612,-802.04254941,-800.473188,-800.516738,9
154908,CNc1ccncc1Cl,2.181,83.829594945847,-0.320704,0.121396,0.4421,0.123983,30.717,-800.607527,-802.04163646,-800.474195,-800.517249,9
154909,CNc1cncnc1Cl,3.9054,80.001509398079,-0.312157,0.094444,0.406601,0.111828,29.942,-816.602834,-818.077961,-816.481666,-816.525104,9
154910,CNc1c(nccn1)Cl,2.1893,81.142757692687,-0.311253,0.093477,0.40473000000000003,0.111723,29.959,-816.607039,-818.08309084,-816.485904,-816.529908,9
154911,COc1cccnc1Cl,4.4991,79.143120676593,-0.327499,0.101948,0.42944699999999997,0.111675,29.028,-820.410094,-821.89001269,-820.2896,-820.331564,9
154912,COc1cncnc1Cl,3.4634,74.073697586486,-0.350142,0.085974,0.436116,0.100071,27.983,-836.406454,-837.92496941,-836.29768,-836.339508,9
154913,COc1c(nccn1)Cl,2.6799,75.151850830096,-0.339128,0.083289,0.422417,0.099957,28.044,-836.413889,-837.93317354,-836.305192,-836.347087,9
154914,c1cc(c(nc1)Cl)CO,2.724,76.792851594939,-0.342975,0.107279,0.450254,0.111787,29.483,-820.423313,-821.89700771,-820.302556,-820.344835,9
154915,c1c(c(ncn1)Cl)CO,1.257,71.555508370292,-0.385411,0.081621,0.467032,0.100599,28.101,-836.419777,-837.93131725,-836.310498,-836.352328,9
154916,c1cnc(c(n1)CO)Cl,0.7781,73.143462750897,-0.354128,0.084455,0.438583,0.09952,28.623,-836.407569,-837.92196316,-836.299123,-836.341613,9
154917,CC1=C(Cl)C(=N)C=NN1,4.7461,80.017967483296,-0.304918,0.111121,0.41603900000000005,0.111658,30.452,-816.568689,-818.04001825,-816.44764,-816.491935,9
154918,CC1=C(Cl)C(=N)C=NO1,0.9475,75.726533051521,-0.341366,0.073936,0.415302,0.09817,29.535,-836.343207,-837.86047876,-836.23589,-836.278732,9
154919,CC1=C(Cl)C(=N)N=NN1,6.4664,76.131702411323,-0.326255,0.095033,0.421288,0.098856,29.93,-832.530796,-834.04312557,-832.422607,-832.466273,9
154920,CC1=C(Cl)C(=N)N=NO1,3.7904,79.528830828472,-0.325275,0.042377,0.367652,0.083458,31.145,-852.313568,-853.88145151,-852.220188,-852.264809,9
154921,CC1=C(Cl)C(=N)NN=C1,2.7216,79.281475306659,-0.311386,0.067517,0.378903,0.11183,30.163,-816.575704,-818.04795802,-816.454683,-816.497552,9
154922,CC1=C(Cl)C(=N)NN=N1,1.0825,75.737248712708,-0.336568,0.057896,0.394464,0.09909,29.479,-832.539518,-834.05225888,-832.431279,-832.474278,9
154923,CC1=C(Cl)C(=N)ON=C1,5.2785,74.262599103132,-0.349618,0.048609,0.398227,0.097809,29.733,-836.345968,-837.86389952,-836.238907,-836.282229,9
154924,CC1=C(Cl)C(=N)ON=N1,4.617,70.828082727477,-0.371839,0.032336,0.40417499999999995,0.085038,29.366,-852.321108,-853.88045169,-852.22683,-852.270042,9
154925,Cc1c(c(=O)cno1)Cl,2.6826,70.820040042548,-0.369565,0.057836,0.427401,0.085754,28.671,-856.175633,-857.73988346,-856.080807,-856.123788,9
154927,Cc1cn[nH]c(=O)c1Cl,3.4686,74.230994200775,-0.344654,0.05723,0.401884,0.099865,28.9,-836.417749,-837.93473405,-836.30894,-836.351241,9
154928,Cc1c(c(=O)[nH]nn1)Cl,1.2215,70.661199436457,-0.367591,0.043797,0.411388,0.087211,28.218,-852.384965,-853.94289253,-852.288836,-852.331333,9
154929,Cc1cnoc(=O)c1Cl,5.3587,69.528806622826,-0.375404,0.031159,0.406563,0.085685,28.638,-856.18926,-857.75240481,-856.09449,-856.137574,9
154930,Cc1c(c(=O)onn1)Cl,4.2212,66.44744288327,-0.397494,0.017869,0.41536300000000004,0.072781,28.477,-872.163077,-873.76766949,-872.081175,-872.124172,9
154931,Cc1c(cnnc1Cl)O,5.4829,73.157302230435,-0.375197,0.08521,0.460407,0.098378,29.71,-836.391522,-837.90939565,-836.283998,-836.327131,9
154932,Cc1c(cnnc1O)Cl,2.3273,73.384261420531,-0.367705,0.077011,0.444716,0.099031,29.25,-836.405674,-837.92202912,-836.297676,-836.340075,9
154933,Cc1c(cnnc1Cl)Cl,6.6743,78.947486384045,-0.386849,0.063996,0.450845,0.084219,27.096,-1220.316476,-1222.22247958,-1220.223897,-1220.265375,9
154934,CC1=C(Cl)C=NNC1=N,1.6125,79.810042862869,-0.31457,0.070361,0.384931,0.11198,30.138,-816.575708,-818.04821209,-816.454697,-816.496864,9
154935,CC1=C(Cl)C=NOC1=N,4.4375,74.489990809244,-0.350718,0.046468,0.397186,0.097964,29.687,-836.345901,-837.86391195,-836.238854,-836.281369,9
154936,Cc1c(cnoc1=O)Cl,3.973,69.692870981009,-0.380915,0.03488,0.415795,0.085836,28.627,-856.1932,-857.75647568,-856.098388,-856.140836,9
154937,Cc1c(cnnc1O)Cl,1.4971,72.947723534695,-0.367298,0.075141,0.442439,0.098407,29.802,-836.392584,-837.9100787,-836.285045,-836.327597,9
154938,Cc1c(cnnc1Cl)O,3.9466,73.448086355111,-0.377735,0.085445,0.46318,0.098522,29.686,-836.393178,-837.91104987,-836.285597,-836.327995,9
154939,Cc1c(cnnc1Cl)Cl,2.5665,78.919008999379,-0.387651,0.066725,0.454376,0.08446,29.043,-1220.317126,-1222.22200427,-1220.223571,-1220.266695,9
154940,CC1=C(Cl)N=NNC1=N,2.7236,75.773687600176,-0.339507,0.056912,0.396419,0.099545,29.258,-832.54338,-834.05664128,-832.43489,-832.477068,9
154941,CC1=C(Cl)N=NNC1=O,3.278,70.586843931283,-0.372106,0.045072,0.417178,0.087198,28.214,-852.386238,-853.94477992,-852.290132,-852.332725,9
154942,CC1=C(Cl)N=NOC1=N,4.5953,71.265275990884,-0.367226,0.029136,0.396362,0.084687,27.481,-852.326085,-853.88680147,-852.232917,-852.274257,9
154943,CC1=C(Cl)N=NOC1=O,3.4203,66.193524751408,-0.400136,0.015281,0.415417,0.07284,28.348,-872.164209,-873.76906819,-872.08233,-872.125079,9
154944,CC1=C(Cl)NN=CC1=N,3.1311,80.688532425642,-0.309013,0.107458,0.416471,0.111704,30.474,-816.565455,-818.03706577,-816.444599,-816.486972,9
154945,CC1=C(Cl)NN=NC1=N,5.1706,76.297769347327,-0.32883,0.093559,0.422389,0.098833,29.908,-832.527806,-834.04041542,-832.419794,-832.462709,9
154946,CC1=C(Cl)ON=CC1=N,1.1704,75.866100837081,-0.3445,0.071271,0.415771,0.098238,29.469,-836.342706,-837.85996778,-836.235416,-836.277842,9
154947,Cc1c(=O)cnoc1Cl,5.9277,71.020984131431,-0.374342,0.055959,0.430301,0.08567,28.671,-856.174587,-857.73918324,-856.07986,-856.122744,9
154950,CC1=CC(=N)C(Cl)=NN1,4.5382,81.239318321784,-0.308103,0.100523,0.40862600000000004,0.111605,30.599,-816.569653,-818.04281026,-816.448854,-816.491442,9
154951,CC1=CC(=N)C(Cl)=NO1,1.9057,75.950207690222,-0.349149,0.073289,0.422438,0.09817,29.608,-836.34728,-837.86566711,-836.240108,-836.282361,9
154952,CC1=CC(=N)NN=C1Cl,0.3997,80.209596286086,-0.317449,0.073976,0.39142499999999997,0.11153,30.452,-816.572153,-818.04476318,-816.451567,-816.493727,9
154953,CC1=CC(=N)ON=C1Cl,5.5181,75.248260444083,-0.352278,0.046596,0.39887399999999995,0.097727,29.858,-836.343926,-837.86250117,-836.237134,-836.279606,9
154954,Cc1cc(=O)c(no1)Cl,3.935,71.541941655519,-0.383803,0.058992,0.442795,0.085716,28.741,-856.176995,-857.74246476,-856.082347,-856.124595,9
154955,Cc1cc(=O)[nH]nc1Cl,2.3537,74.436646509782,-0.350555,0.059841,0.410396,0.099683,29.122,-836.417904,-837.93574645,-836.30941,-836.351157,9
154956,Cc1cc(=O)onc1Cl,5.0519,69.831190404663,-0.386964,0.03396,0.42092399999999996,0.085689,28.778,-856.189474,-857.7531044,-856.094935,-856.136903,9
154957,CC1=CC(Cl)=NNC1=N,2.8705,80.044198684734,-0.313936,0.068484,0.38242,0.111837,30.255,-816.574692,-818.04787491,-816.453858,-816.495951,9
154958,Cc1cc(n[nH]c1=O)Cl,1.7286,74.524452030887,-0.348684,0.059438,0.408122,0.099742,29.065,-836.420289,-837.93824041,-836.311689,-836.353627,9
154959,CC1=CC(Cl)=NOC1=N,5.4697,74.800141200456,-0.354489,0.045046,0.399535,0.097791,29.828,-836.344073,-837.86287679,-836.237242,-836.279658,9
154960,Cc1cc(noc1=O)Cl,1.5748,69.957550879049,-0.385843,0.033514,0.419357,0.085711,28.749,-856.191058,-857.75499883,-856.096449,-856.138591,9
154961,CC1=CNN=C(Cl)C1=N,3.6017,80.380036868295,-0.305114,0.099922,0.405036,0.112112,30.297,-816.570007,-818.04290986,-816.448906,-816.490889,9
154962,CC1=CON=C(Cl)C1=N,3.4802,74.317555818832,-0.35061,0.075911,0.426521,0.098504,29.393,-836.341016,-837.85819875,-836.233644,-836.275553,9
154963,Cc1conc(c1=O)Cl,3.3232,70.167816957654,-0.378381,0.055244,0.43362500000000004,0.086081,28.566,-856.174351,-857.73886084,-856.079407,-856.121442,9
154964,CC1=NC(=N)C(Cl)=NO1,3.0541,70.764674949323,-0.385369,0.071455,0.456824,0.08623,28.722,-852.356363,-853.91264583,-852.261124,-852.303867,9
154965,CC1=NC(=N)NN=C1Cl,1.7451,76.287949510227,-0.332714,0.056632,0.389346,0.099693,29.48,-832.573241,-834.08604939,-832.464558,-832.506975,9
154966,CC1=NC(=N)ON=C1Cl,4.5911,70.778060735694,-0.376653,0.032558,0.409211,0.085689,28.979,-852.343352,-853.90116552,-852.248627,-852.291953,9
154967,Cc1nc(=O)c(no1)Cl,3.2282,65.9728512454,-0.424941,0.051143,0.476084,0.073732,27.87,-872.185267,-873.78818869,-872.102587,-872.145474,9
154968,Cc1c(n[nH]c(=O)n1)Cl,2.9156,70.373006823001,-0.37332,0.044634,0.417954,0.087521,28.307,-852.41348,-853.97088956,-852.317189,-852.359165,9
154969,Cc1c(noc(=O)n1)Cl,4.7839,65.574429291965,-0.417822,0.018187,0.43600900000000004,0.073452,28.004,-872.183838,-873.78700832,-872.101538,-872.144145,9
154970,CC1=NC(Cl)=NNC1=N,2.3742,75.661312639942,-0.333468,0.058405,0.39187299999999997,0.099541,29.47,-832.569318,-834.08210426,-832.460847,-832.502997,9
154971,Cc1c(=O)[nH]nc(n1)Cl,0.429,70.394565438313,-0.361731,0.042628,0.404359,0.087535,28.255,-852.412324,-853.97041341,-852.316024,-852.35795,9
154972,CC1=NC(Cl)=NOC1=N,2.8683,70.943863208487,-0.379962,0.033834,0.41379600000000005,0.085776,28.885,-852.347997,-853.90620469,-852.253254,-852.29578,9
154973,Cc1c(=O)onc(n1)Cl,2.8641,65.756607023156,-0.406765,0.015548,0.422313,0.073553,27.916,-872.182851,-873.78642726,-872.100483,-872.142685,9
154974,CC1=NNC(=N)C(Cl)=C1,2.6148,80.716048115446,-0.313922,0.071097,0.385019,0.111582,30.324,-816.571116,-818.04367111,-816.450446,-816.492808,9
154975,CC1=NNC(=N)C(Cl)=N1,2.9062,76.366106909474,-0.332351,0.059543,0.391894,0.099631,29.462,-832.570123,-834.083085,-832.461527,-832.503786,9
154976,CC1=NNC(=N)C=C1Cl,1.946,80.835500311722,-0.316194,0.071112,0.387306,0.111492,30.443,-816.573088,-818.04565608,-816.452541,-816.494721,9
154977,CC1=NNC(=N)N=C1Cl,3.9345,76.914404263722,-0.339436,0.057109,0.39654500000000004,0.099515,29.53,-832.568102,-834.08193998,-832.459605,-832.501975,9
154978,Cc1cc(c(=O)[nH]n1)Cl,3.6256,75.411108524008,-0.344548,0.056742,0.40129000000000004,0.099796,28.991,-836.417806,-837.93541048,-836.309138,-836.351158,9
154979,Cc1nc(c(=O)[nH]n1)Cl,2.675,71.307573292661,-0.362154,0.043002,0.40515599999999996,0.087813,28.17,-852.414587,-853.97268853,-852.318025,-852.359892,9
154980,Cc1c(nc(=O)[nH]n1)Cl,4.1199,71.284292332617,-0.376656,0.04255,0.41920599999999997,0.087757,28.17,-852.417327,-853.97560887,-852.320847,-852.362694,9
154981,CC1=NNC(Cl)=CC1=N,2.637,81.696890813098,-0.31137,0.10933,0.42069999999999996,0.111516,30.587,-816.569251,-818.04209204,-816.448625,-816.490921,9
154982,CC1=NNC(Cl)=NC1=N,2.6045,75.977363355852,-0.34462,0.100166,0.444786,0.099943,29.468,-832.580275,-834.09165186,-832.471366,-832.513602,9
154983,CC1=NNC=C(Cl)C1=N,3.7951,80.266078242539,-0.305658,0.108144,0.413802,0.112091,30.321,-816.570776,-818.0426623,-816.449678,-816.491736,9
154984,CC1=NOC(=N)C(Cl)=C1,3.241,75.763971068118,-0.350769,0.048566,0.399335,0.097835,29.769,-836.351831,-837.86979136,-836.244916,-836.287412,9
154985,CC1=NOC(=N)C(Cl)=N1,1.4701,71.417085536177,-0.379604,0.035491,0.415095,0.085935,28.861,-852.35033,-853.90850176,-852.25543,-852.297952,9
154986,CC1=NOC(=N)C=C1Cl,1.8392,75.777643276197,-0.351005,0.048366,0.39937100000000003,0.097805,29.83,-836.353827,-837.87164555,-836.246986,-836.289318,9
154987,CC1=NOC(=N)N=C1Cl,3.282,71.632335948961,-0.379896,0.032927,0.412823,0.085812,28.91,-852.348966,-853.90762575,-852.254175,-852.297125,9
154988,Cc1cc(c(=O)on1)Cl,3.2933,70.582908430295,-0.380438,0.03158,0.412018,0.085777,28.711,-856.189939,-857.75357814,-856.09526,-856.13742,9
154989,Cc1nc(c(=O)on1)Cl,3.2503,66.481969220275,-0.408285,0.016322,0.424607,0.07386,27.844,-872.186147,-873.78979915,-872.103505,-872.145579,9
154990,Cc1c(cc(=O)on1)Cl,3.0927,70.318733964167,-0.386216,0.031206,0.417422,0.08573,28.756,-856.191933,-857.7556599,-856.097359,-856.139314,9
154991,Cc1c(nc(=O)on1)Cl,3.7881,66.292244639907,-0.423273,0.016175,0.439448,0.073766,27.842,-872.188833,-873.79280836,-872.10628,-872.148631,9
154992,CC1=NOC(Cl)=CC1=N,3.3373,76.599040516699,-0.352207,0.079175,0.431382,0.098102,29.616,-836.347031,-837.86536252,-836.239952,-836.282157,9
154993,Cc1c(=O)cc(on1)Cl,5.0753,71.87717276741,-0.38378,0.06052,0.44430000000000003,0.08558,28.808,-856.177968,-857.74374642,-856.08348,-856.125626,9
154994,CC1=NOC(Cl)=NC1=N,3.1313,70.931362479379,-0.39001,0.067196,0.457206,0.08628,28.643,-852.348953,-853.90611735,-852.253823,-852.296102,9
154995,Cc1c(=O)nc(on1)Cl,1.9219,66.398021160242,-0.436147,0.052648,0.488795,0.073852,27.786,-872.186664,-873.79019128,-872.104008,-872.146272,9
154996,CC1=NOC=C(Cl)C1=N,1.3754,74.15218230728,-0.349567,0.077858,0.427425,0.098619,29.435,-836.348096,-837.86485314,-836.240581,-836.282538,9
154997,Cc1c(=O)c(con1)Cl,1.4678,70.098166047491,-0.372861,0.05804,0.430901,0.086073,28.614,-856.176076,-857.74027647,-856.081147,-856.123145,9
154998,CC1=NON=C(Cl)C1=N,3.73,70.538227668295,-0.38386,0.048155,0.432015,0.085641,28.966,-852.294953,-853.85486179,-852.200476,-852.242467,9
154999,Cc1c(=O)c(non1)Cl,1.7192,66.524179794264,-0.410999,0.025522,0.436521,0.07317,28.139,-872.124401,-873.73183407,-872.042415,-872.084445,9
155000,CCc1cnc(nn1)Cl,3.7403,76.703638279985,-0.383045,0.055015,0.43806,0.110361,29.272,-816.567096,-818.03804357,-816.447585,-816.491128,9
155001,CCc1ncc(nn1)Cl,2.4377,77.139696355189,-0.384226,0.05481,0.439036,0.110509,29.278,-816.569032,-818.03944345,-816.44936,-816.492942,9
155002,CN1C=C(Cl)C(=N)C=N1,4.5228,83.105484052288,-0.302467,0.104335,0.406802,0.11176,29.798,-816.557405,-818.02953919,-816.436424,-816.479706,9
155003,CN1C=C(Cl)C(=N)N=N1,1.0825,78.611775489318,-0.323274,0.090119,0.413393,0.098866,29.338,-832.518956,-834.03277185,-832.410926,-832.454065,9
155004,Cn1cc(c(=O)nn1)Cl,7.0922,73.637107080463,-0.352505,0.075453,0.427958,0.086705,28.318,-852.355504,-853.91539695,-852.259813,-852.302572,9
155005,CN1C=CC(=N)C(Cl)=N1,4.5043,83.071015246904,-0.303971,0.097491,0.401462,0.111616,29.893,-816.558608,-818.0322342,-816.437793,-816.481108,9
155006,Cn1ccc(=O)c(n1)Cl,4.1344,78.093117792936,-0.333984,0.086395,0.420379,0.099414,28.884,-836.39179,-837.9120858,-836.283344,-836.326328,9
155007,CN1C=NC(=N)C(Cl)=N1,5.2354,77.579927313291,-0.333216,0.092355,0.42557100000000003,0.10003,28.785,-832.563256,-834.07416092,-832.45424,-832.496887,9
155008,Cn1cnc(=O)c(n1)Cl,6.4981,72.224128844288,-0.367074,0.075231,0.442305,0.087736,27.843,-852.395905,-853.95323889,-852.299339,-852.341717,9
155009,CN1N=C(Cl)C=CC1=N,0.7771,80.133168594936,-0.315168,0.069366,0.384534,0.111501,29.903,-816.56196,-818.03539242,-816.441496,-816.483591,9
155010,Cn1c(=O)ccc(n1)Cl,1.2449,75.127722450954,-0.344273,0.054796,0.399069,0.099378,28.822,-836.408349,-837.9273807,-836.300067,-836.342349,9
155011,CN1N=C(Cl)C=NC1=N,2.8229,76.415221044703,-0.333634,0.052367,0.386001,0.099486,28.934,-832.55102,-834.0644096,-832.442651,-832.485035,9
155012,Cn1c(=O)ncc(n1)Cl,2.5975,71.418670864595,-0.364354,0.037682,0.402036,0.087449,27.851,-852.400649,-853.95896619,-852.304418,-852.346618,9
155013,CN1N=C(Cl)N=CC1=N,2.9715,75.673787054319,-0.329166,0.052506,0.381672,0.099524,28.927,-832.55484,-834.06722357,-832.446449,-832.488546,9
155014,Cn1c(=O)cnc(n1)Cl,1.2715,70.873125693279,-0.355878,0.034943,0.39082100000000003,0.087345,27.873,-852.398324,-853.95657788,-852.302159,-852.344576,9
155015,CN1N=CC(=N)C(Cl)=N1,3.3903,80.094638038067,-0.318681,0.083645,0.40232599999999996,0.099451,28.939,-832.531312,-834.04633147,-832.422767,-832.46604,9
155016,CN1N=CC(=N)C=C1Cl,3.1531,83.823731795874,-0.305443,0.102261,0.407704,0.11146,29.877,-816.553356,-818.02617034,-816.432792,-816.47537,9
155017,CN1N=CC(=N)N=C1Cl,3.5229,77.653157570217,-0.338877,0.096663,0.43554,0.099841,28.85,-832.564572,-834.07592137,-832.455724,-832.498386,9
155018,Cn1ncc(=O)c(n1)Cl,4.3409,74.8703796449,-0.347405,0.066158,0.413563,0.087221,27.976,-852.364712,-853.92658205,-852.268501,-852.312652,9
155019,Cn1c(cc(=O)cn1)Cl,4.7008,77.895134068782,-0.339377,0.090696,0.430073,0.099274,28.901,-836.388994,-837.9084844,-836.280816,-836.322982,9
155020,Cn1c(nc(=O)cn1)Cl,5.3593,72.134835523969,-0.377704,0.078335,0.45603899999999997,0.087532,27.893,-852.396333,-853.95433682,-852.299984,-852.342284,9
155021,CN1N=CC(Cl)=CC1=N,0.8218,81.647179631068,-0.312794,0.066932,0.379726,0.111743,29.733,-816.56566,-818.03955493,-816.444972,-816.48705,9
155022,CN1N=CC(Cl)=NC1=N,4.1139,77.219882259689,-0.340155,0.056075,0.39622999999999997,0.099619,28.87,-832.557043,-834.07165765,-832.44858,-832.490753,9
155023,Cn1c(=O)nc(cn1)Cl,1.5259,72.463585730566,-0.375336,0.042015,0.417351,0.087606,27.757,-852.407185,-853.96680539,-852.310825,-852.35292,9
155024,CN1N=CC=C(Cl)C1=N,1.8416,80.28811540647,-0.309149,0.066416,0.37556500000000004,0.112001,29.555,-816.566587,-818.0398886,-816.445723,-816.487591,9
155025,CN1N=CN=C(Cl)C1=N,0.7917,75.795854746206,-0.326456,0.053072,0.37952800000000003,0.100132,28.659,-832.565086,-834.07814388,-832.456176,-832.498056,9
155026,Cn1c(=O)c(ncn1)Cl,2.5549,70.910094544265,-0.358743,0.041728,0.40047099999999997,0.08788,27.617,-852.40465,-853.962478,-852.308033,-852.350115,9
155027,CN1N=NC(=N)C(Cl)=N1,4.0635,74.716956666904,-0.347674,0.068771,0.41644499999999995,0.086782,28.46,-848.496187,-850.05229743,-848.400359,-848.443671,9
155028,CN1N=NC(=N)C=C1Cl,2.942,79.285224915927,-0.326056,0.091917,0.41797300000000004,0.09861,29.409,-832.517365,-834.03131847,-832.409626,-832.452655,9
155029,CN1N=NC(=N)N=C1Cl,4.6156,73.655520190037,-0.361434,0.072597,0.43403099999999994,0.087003,26.351,-848.528199,-850.0814915,-848.433066,-848.473556,9
155030,Cn1nc(c(=O)nn1)Cl,5.171,70.032122510688,-0.378204,0.05489,0.433094,0.074728,27.368,-868.330364,-869.93249345,-868.246822,-868.289397,9
155031,Cn1c(cc(=O)nn1)Cl,6.0487,73.50924118506,-0.361314,0.076829,0.438143,0.086455,28.43,-852.356314,-853.91643648,-852.260958,-852.303325,9
155032,Cn1c(nc(=O)nn1)Cl,6.1004,67.720931347342,-0.409811,0.063175,0.47298599999999996,0.074691,27.456,-868.363106,-869.96101793,-868.279605,-868.322101,9
155033,CN1N=NC(Cl)=CC1=N,2.1814,77.465059185422,-0.339936,0.054485,0.394421,0.099415,28.884,-832.534434,-834.04902486,-832.426219,-832.468043,9
155034,CN1N=NC(Cl)=CC1=O,0.9142,71.980096900805,-0.377339,0.042198,0.419537,0.087038,27.953,-852.376074,-853.93596349,-852.2803,-852.322177,9
155035,CN1N=NC(Cl)=NC1=N,1.8584,73.321326239078,-0.369374,0.04179,0.411164,0.087724,27.831,-848.538138,-850.09179241,-848.441725,-848.483562,9
155036,Cn1c(=O)nc(nn1)Cl,2.7067,67.973019820021,-0.417675,0.027819,0.445494,0.075278,26.917,-868.375849,-869.97467265,-868.291953,-868.333819,9
155037,CN1N=NC=C(Cl)C1=N,2.1284,75.643324523291,-0.337574,0.056909,0.394483,0.099507,28.838,-832.528845,-834.04187317,-832.420569,-832.462291,9
155038,Cn1c(=O)c(cnn1)Cl,0.655,71.190296792035,-0.368101,0.043037,0.411138,0.087394,27.791,-852.375008,-853.93340844,-852.278889,-852.320697,9
155039,CN=C1C=C(Cl)NN=N1,2.4957,79.040027725015,-0.326159,0.092245,0.418404,0.098082,29.792,-832.511856,-834.02849393,-832.40442,-832.448245,9
155041,CN=C1C=CNN=C1Cl,5.1118,82.333620668324,-0.304571,0.102033,0.40660399999999997,0.111465,30.074,-816.550283,-818.02588942,-816.429672,-816.472297,9
155042,CN=c1cconc1Cl,3.9713,76.052057305266,-0.348243,0.07266,0.420903,0.097849,29.24,-836.326137,-837.84649847,-836.219169,-836.2621,9
155043,CN=C1C=NNC(Cl)=C1,2.7444,83.443347311087,-0.307361,0.102016,0.409377,0.111189,30.186,-816.550929,-818.02601822,-816.430508,-816.473349,9
155044,CN=c1cn[nH]c(n1)Cl,2.1951,78.26328037686,-0.335955,0.096572,0.432527,0.099484,29.208,-832.560996,-834.07503506,-832.452326,-832.495477,9
155045,CN=c1cn[nH]cc1Cl,3.4481,82.17704526642,-0.299341,0.103625,0.40296600000000005,0.111411,30.218,-816.543774,-818.01809056,-816.4231,-816.46618,9
155046,CN=c1cc(onc1)Cl,1.566,78.63974824124,-0.341403,0.064528,0.40593100000000004,0.097432,29.393,-836.324109,-837.84495864,-836.217369,-836.261465,9
155047,CN=c1cnoc(n1)Cl,1.1298,73.464698331664,-0.377117,0.071073,0.44819,0.08598,28.308,-852.339465,-853.89904098,-852.244466,-852.287309,9
155048,CN=c1cnocc1Cl,1.0825,76.845011918132,-0.337424,0.073129,0.410553,0.097971,29.238,-836.322253,-837.8424702,-836.215109,-836.258245,9
155049,CN=c1cnonc1Cl,3.9174,72.642336405844,-0.377262,0.049689,0.42695099999999997,0.0851,28.798,-852.276262,-853.83947402,-852.182066,-852.225035,9
155050,CN=C1N=CON=C1Cl,2.2069,71.713861302868,-0.375278,0.071371,0.446649,0.086231,28.257,-852.336373,-853.89459719,-852.241175,-852.283869,9
155053,CN=C1N=NON=C1Cl,2.7439,69.470492573038,-0.395935,0.037652,0.433587,0.071962,28.961,-868.253019,-869.85851845,-868.171785,-868.215399,9
155054,CN=C1NN=C(Cl)C=C1,0.4036,81.709957102233,-0.314894,0.067399,0.382293,0.111263,30.047,-816.556671,-818.03224812,-816.436289,-816.4788,9
155055,CN=C1NN=C(Cl)C=N1,2.1199,77.469739180622,-0.333648,0.050308,0.383956,0.099158,29.165,-832.545345,-834.06070855,-832.437133,-832.479833,9
155056,CN=C1NN=C(Cl)N=C1,2.6677,76.876293937941,-0.33071,0.051221,0.381931,0.09927,29.11,-832.548644,-834.06308187,-832.44034,-832.482886,9
155057,CN=C1NN=CC(Cl)=C1,1.0134,82.87718876136,-0.309817,0.062103,0.37192000000000003,0.11153,29.813,-816.557359,-818.03365743,-816.436648,-816.479527,9
155058,CN=C1NN=CC(Cl)=N1,1.0426,79.248180449079,-0.329509,0.053166,0.382675,0.099662,28.961,-832.558841,-834.07564751,-832.450062,-832.493062,9
155059,CN=C1NN=CC=C1Cl,1.8382,80.843569179378,-0.311308,0.068262,0.37956999999999996,0.111585,29.736,-816.555295,-818.03011917,-816.434648,-816.477032,9
155060,CN=c1c(ncn[nH]1)Cl,2.8222,75.868104950237,-0.331854,0.056992,0.38884599999999997,0.099695,28.882,-832.553254,-834.0676312,-832.444568,-832.486993,9
155061,CN=C1NN=NC(Cl)=C1,2.5665,77.936000179371,-0.337117,0.053891,0.391008,0.098777,29.186,-832.523014,-834.03907647,-832.41515,-832.457814,9
155062,CN=C1NN=NC(Cl)=N1,3.6126,73.48548594486,-0.366864,0.039967,0.40683100000000005,0.086821,28.256,-848.519117,-850.07495465,-848.423245,-848.466253,9
155063,CN=c1c(cnn[nH]1)Cl,1.7645,76.524207056692,-0.335552,0.055366,0.390918,0.099138,29.003,-832.52218,-834.03720792,-832.413983,-832.456542,9
155064,CN=C1ON=C(Cl)C=C1,2.1097,76.842260664341,-0.349255,0.045431,0.394686,0.097449,29.547,-836.335254,-837.85617043,-836.228573,-836.271762,9
155065,CN=C1ON=C(Cl)C=N1,3.4431,72.976317928201,-0.368553,0.025671,0.394224,0.085559,28.654,-852.322024,-853.88273641,-852.227338,-852.270698,9
155066,CN=C1ON=C(Cl)N=C1,3.797,72.897359906868,-0.368591,0.022725,0.391316,0.085395,28.724,-852.315311,-853.87671691,-852.220697,-852.264621,9
155067,CN=C1ON=CC(Cl)=C1,3.6825,77.684706042512,-0.343772,0.042789,0.38656100000000004,0.09744,29.529,-836.326832,-837.84908194,-836.220061,-836.263657,9
155068,CN=C1ON=CC(Cl)=N1,2.7668,73.389796623778,-0.369044,0.028843,0.397887,0.085667,28.543,-852.328917,-853.89110626,-852.234054,-852.278031,9
155069,CN=C1ON=CC=C1Cl,2.2541,75.954375576221,-0.343929,0.045857,0.38978599999999997,0.097679,29.315,-836.334575,-837.8548754,-836.227673,-836.270847,9
155070,CN=c1c(ncno1)Cl,2.5363,71.192120781711,-0.375218,0.032986,0.408204,0.085769,28.57,-852.319642,-853.88044664,-852.224766,-852.267745,9
155071,CN=C1ON=NC(Cl)=C1,4.1476,73.619284708528,-0.364555,0.025826,0.39038100000000003,0.08475,29.029,-852.299186,-853.86245182,-852.205154,-852.24869,9
155072,CN=C1ON=NC(Cl)=N1,2.4507,68.998327801998,-0.392222,0.012901,0.405123,0.073092,27.975,-868.302272,-869.9038256,-868.220061,-868.263695,9
155073,CN=C1ON=NC=C1Cl,4.0715,71.885066569115,-0.365213,0.026483,0.391696,0.084682,27.203,-852.293917,-853.85773668,-852.200771,-852.241798,9
155074,CNc1cnc(nn1)Cl,5.5526,77.293219431508,-0.330598,0.059186,0.389784,0.099153,29.182,-832.561221,-834.07793111,-832.452851,-832.496167,9
155075,CNc1ncc(nn1)Cl,1.5446,77.311442936184,-0.335601,0.063826,0.399427,0.099383,29.182,-832.570278,-834.08587928,-832.461596,-832.505307,9
155076,COc1cnc(nn1)Cl,3.4058,70.321389505314,-0.369765,0.050621,0.42038600000000004,0.087242,27.486,-852.372568,-853.93208269,-852.276641,-852.318549,9
155077,COc1ncc(nn1)Cl,1.076,70.568350312105,-0.373859,0.050993,0.424852,0.087465,27.391,-852.375583,-853.9348843,-852.279465,-852.321278,9
155078,c1c(c(c(nn1)N)N)Cl,4.5114,75.206440923178,-0.328299,0.099223,0.427522,0.100926,30.153,-832.586201,-834.09972351,-832.476491,-832.517823,9
155079,NC1=C(Cl)C(=N)C=NN1,5.507,76.721068732063,-0.302382,0.111644,0.414026,0.100952,30.461,-832.567221,-834.0795087,-832.457237,-832.499137,9
155080,NC1=C(Cl)C(=N)C=NO1,2.9295,72.603006693803,-0.323514,0.088597,0.412111,0.087238,29.861,-852.349871,-853.90937085,-852.253589,-852.295645,9
155081,NC1=C(Cl)C(=N)N=NN1,7.3894,72.84725836643,-0.316209,0.09617,0.41237900000000005,0.088036,29.985,-848.529187,-850.08307869,-848.432083,-848.4744,9
155082,NC1=C(Cl)C(=N)N=NO1,1.6184,76.222568104179,-0.305056,0.041217,0.346273,0.071833,32.153,-868.329399,-869.93457626,-868.247291,-868.293095,9
155083,NC1=C(Cl)C(=N)NN=C1,0.5261,77.069073229095,-0.302917,0.086352,0.389269,0.101021,30.448,-832.576006,-834.09143806,-832.465987,-832.507811,9
155084,NC1=C(Cl)C(=N)NN=N1,2.7521,73.688598854436,-0.318398,0.073923,0.39232100000000003,0.088469,29.66,-848.550317,-850.10682151,-848.452629,-848.495712,9
155085,NC1=C(Cl)C(=N)ON=C1,6.7188,72.474956077491,-0.326491,0.06288,0.38937099999999997,0.086972,30.025,-852.34627,-853.90791961,-852.250204,-852.292468,9
155086,NC1=C(Cl)C(=N)ON=N1,4.8358,69.408077283519,-0.338344,0.046022,0.384366,0.07426,29.499,-868.324395,-869.92784577,-868.240899,-868.283833,9
155087,c1c(=O)c(c(on1)N)Cl,4.2131,68.378784901189,-0.343172,0.070958,0.41413,0.074402,29.142,-872.179657,-873.78693201,-872.095985,-872.139491,9
155088,NC1=C(Cl)C(=O)N=NO1,3.8905,58.911929124926,-0.372693,0.079912,0.452605,0.057792,31.839,-888.278216,-889.90109045,-888.209022,-888.258621,9
155089,c1c(c(c(=O)[nH]n1)Cl)N,5.0688,72.059596456038,-0.331465,0.076272,0.407737,0.088914,29.262,-852.418842,-853.97934239,-852.321065,-852.362732,9
155090,c1(c(nn[nH]c1=O)N)Cl,3.0895,68.931670266209,-0.342733,0.061096,0.403829,0.076559,28.395,-868.391196,-869.99291132,-868.305835,-868.347574,9
155091,c1c(c(c(=O)on1)Cl)N,7.1953,68.151248580361,-0.349085,0.051829,0.400914,0.07472,29.01,-872.191336,-873.79881617,-872.107517,-872.150124,9
155092,c1(c(nnoc1=O)N)Cl,2.2663,65.220700782085,-0.360815,0.032761,0.393576,0.062446,28.273,-888.168575,-889.81748837,-888.097296,-888.139144,9
155093,c1c(c(c(nn1)N)O)Cl,3.1492,70.26872213264,-0.359273,0.087365,0.446638,0.088475,28.649,-852.395101,-853.95220359,-852.297995,-852.339253,9
155094,c1c(c(c(nn1)N)Cl)O,1.0486,71.137677616321,-0.339016,0.094047,0.433063,0.087884,29.696,-852.398849,-853.95978705,-852.302123,-852.343606,9
155095,c1c(c(c(nn1)N)Cl)Cl,2.9652,77.13984775412,-0.341254,0.071178,0.412432,0.073482,29.307,-1236.319187,-1238.26736994,-1236.236613,-1236.279391,9
155096,c1c(c(c(nn1)Cl)N)O,5.597,71.514862531872,-0.331588,0.105743,0.437331,0.087558,30.06,-852.39235,-853.95417748,-852.295841,-852.337525,9
155097,c1c(c(c(nn1)O)N)Cl,3.8698,71.003473415839,-0.332178,0.096392,0.42857,0.088093,29.646,-852.405876,-853.96558067,-852.308936,-852.350492,9
155098,c1c(c(c(nn1)Cl)N)Cl,4.9774,77.090108736432,-0.347942,0.083725,0.43166699999999997,0.073512,29.304,-1236.319501,-1238.26879638,-1236.23689,-1236.279807,9
155099,NC1=C(Cl)C=NNC1=N,2.6633,77.493857918576,-0.29979,0.084804,0.384594,0.101257,30.125,-832.574831,-834.09054869,-832.464757,-832.506266,9
155100,c1c(c(c(=O)[nH]n1)N)Cl,1.6034,72.647321104466,-0.316683,0.082665,0.399348,0.089243,28.988,-852.425634,-853.9872359,-852.327614,-852.369184,9
155101,NC1=C(Cl)C=NOC1=N,3.6278,72.841878986157,-0.329704,0.060722,0.390426,0.087224,29.664,-852.345239,-853.90735333,-852.249132,-852.29101,9
155102,c1c(c(c(=O)on1)N)Cl,4.4377,68.753784122443,-0.340688,0.054472,0.39516,0.075289,28.561,-872.197628,-873.80575484,-872.113596,-872.155164,9
155103,c1c(c(c(nn1)O)N)Cl,3.8698,71.003471189711,-0.332177,0.096392,0.428569,0.088094,29.646,-852.405875,-853.96557981,-852.308935,-852.350483,9
155104,c1c(c(c(nn1)Cl)N)O,5.4453,70.168985284973,-0.359076,0.092336,0.45141200000000004,0.088006,29.119,-852.391093,-853.94990932,-852.294334,-852.335813,9
155105,c1c(c(c(nn1)Cl)N)Cl,4.9773,77.090101201336,-0.347942,0.083724,0.431666,0.073511,29.305,-1236.319501,-1238.26879657,-1236.23689,-1236.279811,9
155106,NC1=C(Cl)N=NNC1=N,3.9559,74.012948691076,-0.3164,0.069732,0.38613200000000003,0.088684,29.396,-848.54202,-850.0996497,-848.444591,-848.486054,9
155107,NC1=C(Cl)N=NNC1=O,2.5686,69.590557571058,-0.330098,0.063435,0.393533,0.076651,28.233,-868.390393,-869.99412562,-868.305129,-868.346399,9
155108,NC1=C(Cl)N=NOC1=N,4.3,72.822126245541,-0.342569,0.047323,0.389892,0.074305,29.479,-868.332859,-869.94187912,-868.249518,-868.291682,9
155109,NC1=C(Cl)N=NOC1=O,4.7351,67.547601582542,-0.361262,0.031677,0.39293900000000004,0.061978,28.604,-888.168553,-889.82254116,-888.097588,-888.139774,9
155110,NC1=C(Cl)NN=CC1=N,1.6224,80.629952053207,-0.279326,0.100304,0.37963,0.100854,30.508,-832.563271,-834.08181493,-832.453421,-832.49521,9
155111,NC1=C(Cl)NN=NC1=N,5.7669,74.459646624953,-0.308156,0.094107,0.402263,0.088145,29.763,-848.521236,-850.07764274,-848.424168,-848.466091,9
155112,NC1=C(Cl)ON=CC1=N,3.4683,73.067198945926,-0.3255,0.07345,0.39895,0.087548,29.286,-852.335876,-853.89550549,-852.239542,-852.28113,9
155113,c1c(=O)c(c(on1)Cl)N,2.2492,70.243578540082,-0.32918,0.051335,0.380515,0.075048,28.655,-872.169617,-873.78014993,-872.085844,-872.127296,9
155114,NC1=C(Cl)ON=NC1=N,2.4566,72.899952306773,-0.31456,0.048831,0.363391,0.073987,29.786,-868.314409,-869.92174111,-868.231357,-868.273512,9
155115,NC1=C(Cl)ON=NC1=O,2.2128,62.12843421935,-0.386101,0.089844,0.475945,0.056596,28.565,-888.260097,-889.88900417,-888.193566,-888.238591,9
155116,NC1=CC(=N)C(Cl)=NN1,6.8363,77.8558853987,-0.305491,0.1096,0.415091,0.100613,30.604,-832.5635,-834.07711228,-832.453872,-832.49584,9
155117,NC1=CC(=N)C(Cl)=NO1,3.3353,73.606314193438,-0.325088,0.080224,0.405312,0.087069,29.927,-852.346401,-853.90715439,-852.250405,-852.292264,9
155118,NC1=CC(=N)NN=C1Cl,1.7549,78.72656381567,-0.303147,0.085156,0.388303,0.100494,30.817,-832.573108,-834.09073693,-832.463502,-832.505671,9
155119,NC1=CC(=N)ON=C1Cl,4.4442,74.402293122455,-0.325041,0.063786,0.38882700000000003,0.086503,30.335,-852.34957,-853.91271696,-852.253936,-852.296321,9
155120,c1c(=O)c(noc1N)Cl,5.6649,69.309805932542,-0.356243,0.072028,0.42827099999999996,0.074466,29.23,-872.179302,-873.7873303,-872.095851,-872.137963,9
155121,c1c(c(n[nH]c1=O)Cl)N,5.607,72.791837658082,-0.338513,0.075889,0.414402,0.088226,29.667,-852.418264,-853.98101892,-852.320925,-852.363787,9
155122,c1c(c(noc1=O)Cl)N,5.7865,68.942905801643,-0.359613,0.051335,0.41094800000000004,0.074645,29.101,-872.190989,-873.80021336,-872.107477,-872.149345,9
155123,NC1=CC(Cl)=NNC1=N,4.157,78.341468698058,-0.302468,0.083595,0.38606300000000005,0.101044,30.315,-832.573065,-834.08950866,-832.463186,-832.504796,9
155124,c1c(c(=O)[nH]nc1Cl)N,2.1284,73.602492901001,-0.322838,0.082191,0.40502900000000003,0.089094,29.067,-852.424318,-853.98669658,-852.326508,-852.367977,9
155125,NC1=CC(Cl)=NOC1=N,4.841,75.404937980695,-0.330127,0.071307,0.401434,0.087269,29.654,-852.358764,-853.92264859,-852.262647,-852.304436,9
155126,c1c(c(=O)onc1Cl)N,5.5886,69.928001032161,-0.350336,0.054526,0.404862,0.075134,28.648,-872.195456,-873.80421938,-872.111633,-872.153128,9
155127,NC1=CNN=C(Cl)C1=N,2.806,78.490463448731,-0.288294,0.10342,0.391714,0.101111,30.238,-832.556497,-834.07208067,-832.446563,-832.488104,9
155128,NC1=CON=C(Cl)C1=N,3.6957,70.346012770502,-0.354737,0.072537,0.42727400000000004,0.087237,29.183,-852.33175,-853.88807718,-852.235559,-852.277983,9
155129,c1c(c(=O)c(no1)Cl)N,4.145,69.442186166179,-0.334363,0.050806,0.38516900000000004,0.075191,28.627,-872.167219,-873.77771059,-872.083373,-872.124704,9
155130,NC1=[NH+]C(=N)C(Cl)=N[N-]1,7.1138,72.560869083865,-0.33319,0.088474,0.421664,0.08853,29.446,-848.568928,-850.12161068,-848.471605,-848.513238,9
155131,NC1=NC(=N)C(Cl)=NO1,4.6973,67.558251234378,-0.369564,0.080232,0.449796,0.075365,28.893,-868.365341,-869.96314045,-868.280955,-868.323578,9
155132,NC1=NC(=N)NN=C1Cl,3.5306,73.874520917848,-0.327044,0.075398,0.402442,0.089206,29.453,-848.58481,-850.1409663,-848.486751,-848.528631,9
155133,NC1=NC(=N)ON=C1Cl,2.4973,69.451579996378,-0.359456,0.052489,0.411945,0.075135,28.967,-868.355422,-869.95817849,-868.271464,-868.313606,9
155134,c1(=O)c(noc(n1)N)Cl,2.5144,62.926554845852,-0.412645,0.063049,0.47569399999999995,0.063238,27.818,-888.197156,-889.84146133,-888.125203,-888.167107,9
155135,c1(c(n[nH]c(=O)n1)Cl)N,4.3236,68.040980933178,-0.371717,0.063907,0.435624,0.077156,28.17,-868.427028,-870.02773491,-868.341311,-868.382613,9
155136,c1(c(noc(=O)n1)Cl)N,2.6624,63.872167738407,-0.408104,0.039588,0.44769200000000003,0.063362,27.649,-888.199168,-889.84656468,-888.127291,-888.168728,9
155137,NC1=NC(Cl)=NNC1=N,4.185,73.626469016895,-0.317666,0.075236,0.392902,0.08897,29.592,-848.577749,-850.13453041,-848.479909,-848.521877,9
155138,c1(c(=O)[nH]nc(n1)Cl)N,1.6891,68.563193530317,-0.345383,0.070259,0.415642,0.077754,27.687,-868.42897,-870.03000469,-868.342867,-868.383668,9
155139,NC1=NC(Cl)=NOC1=N,6.073,69.100359785591,-0.36396,0.050815,0.414775,0.075174,28.893,-868.348942,-869.95147782,-868.264948,-868.307133,9
155140,c1(c(=O)onc(n1)Cl)N,4.0715,64.852913295255,-0.385396,0.041611,0.427007,0.06384,27.215,-888.200486,-889.84780444,-888.128289,-888.169245,9
155141,c1c(c(c(nn1)N)N)Cl,2.7701,75.203067945344,-0.328286,0.099232,0.427518,0.100926,30.153,-832.586098,-834.09972305,-832.476387,-832.517716,9
155142,c1c(c(c(nn1)N)Cl)O,4.3021,71.140646798523,-0.339031,0.094041,0.433072,0.087883,29.697,-852.398958,-853.95978831,-852.302233,-852.343718,9
155143,c1c(c(c(nn1)N)O)Cl,4.0478,71.198565317843,-0.329974,0.093783,0.423757,0.087963,29.677,-852.39844,-853.95886271,-852.301674,-852.343083,9
155144,c1c(c(c(nn1)N)Cl)Cl,2.9652,77.139706534275,-0.341255,0.071178,0.412433,0.073482,29.306,-1236.319187,-1238.26736907,-1236.236612,-1236.279395,9
155145,NC1=NNC(=N)C(Cl)=N1,3.2649,73.017162075399,-0.311523,0.059889,0.37141199999999996,0.088925,29.524,-848.571383,-850.12594569,-848.47367,-848.515346,9
155146,NC1=NNC(=N)C=C1Cl,3.9345,77.227178835219,-0.301268,0.072234,0.373502,0.100632,30.566,-832.571207,-834.08581383,-832.461645,-832.503414,9
155147,NC1=NNC(=N)N=C1Cl,3.0162,73.82006471763,-0.312644,0.054394,0.367038,0.088848,29.582,-848.573351,-850.12946262,-848.475652,-848.517639,9
155148,c1c(c(=O)[nH]nc1N)Cl,4.6747,71.790885216597,-0.328257,0.05737,0.385627,0.089145,28.89,-852.416796,-853.97534265,-852.319028,-852.3603,9
155149,c1(=O)c(nc(n[nH]1)N)Cl,3.8294,68.26526255665,-0.334823,0.043944,0.37876699999999996,0.077135,28.226,-868.41654,-870.01659341,-868.330845,-868.372075,9
155150,c1c(c(n[nH]c1=O)N)Cl,2.5899,71.769363326291,-0.327256,0.057477,0.384733,0.08884,29.198,-852.417475,-853.97766663,-852.319969,-852.361273,9
155151,c1(c(nc(=O)[nH]n1)Cl)N,5.187,68.142025275467,-0.344132,0.044275,0.388407,0.076812,28.39,-868.415553,-870.01656561,-868.330135,-868.37155,9
155152,NC1=NNC(Cl)=CC1=N,2.9685,78.911498532709,-0.299532,0.106556,0.406088,0.100889,30.432,-832.567008,-834.0821758,-832.457242,-832.498903,9
155153,NC1=NNC(Cl)=NC1=N,2.2416,73.953870328087,-0.32316,0.108875,0.432035,0.089123,29.541,-848.585996,-850.14249971,-848.487971,-848.529927,9
155154,NC1=NNC=C(Cl)C1=N,3.5141,78.682267620466,-0.288238,0.108358,0.396596,0.101096,30.477,-832.575348,-834.09270881,-832.465165,-832.507447,9
155155,NC1=NNN=C(Cl)C1=N,1.9782,75.282055429963,-0.299924,0.082606,0.38253000000000004,0.089268,29.417,-848.55162,-850.11140928,-848.453518,-848.495214,9
155156,NC1=NOC(=N)C(Cl)=C1,4.1588,72.053045402213,-0.343353,0.051319,0.394672,0.087262,29.537,-852.351423,-853.91041173,-852.255308,-852.297221,9
155157,NC1=NOC(=N)C(Cl)=N1,4.0812,67.51972494527,-0.356174,0.032078,0.388252,0.075211,28.889,-868.347315,-869.94810787,-868.263261,-868.30552,9
155158,NC1=NOC(=N)C=C1Cl,3.4465,72.329898384689,-0.340574,0.051959,0.39253299999999997,0.087043,29.826,-852.353273,-853.91334335,-852.25731,-852.299269,9
155159,NC1=NOC(=N)N=C1Cl,4.3602,68.38617338913,-0.361644,0.037455,0.39909900000000004,0.074979,28.972,-868.348369,-869.94968215,-868.264525,-868.306952,9
155160,c1c(c(=O)onc1N)Cl,6.0779,66.98417039324,-0.368303,0.034202,0.402505,0.075183,28.506,-872.189724,-873.79442999,-872.10587,-872.147375,9
155161,c1(c(=O)onc(n1)N)Cl,2.5103,63.256881091676,-0.378168,0.020013,0.398181,0.063157,27.862,-888.188697,-889.83460631,-888.116873,-888.158551,9
155162,c1c(c(noc1=O)N)Cl,5.4566,66.910999781599,-0.36663,0.034295,0.40092500000000003,0.074939,28.77,-872.191405,-873.79742363,-872.107741,-872.149342,9
155163,c1(c(nc(=O)on1)Cl)N,6.0381,63.141646414359,-0.387132,0.020235,0.407367,0.06287,27.951,-888.188339,-889.83507495,-888.116781,-888.158745,9
155164,NC1=NOC(Cl)=CC1=N,3.7931,74.322242421103,-0.342702,0.08281,0.425512,0.087332,29.575,-852.351765,-853.91532517,-852.25553,-852.297502,9
155165,c1c(=O)c(noc1Cl)N,0.7971,69.667576008317,-0.368095,0.064513,0.432608,0.07501,28.672,-872.182933,-873.79349316,-872.099173,-872.14083,9
155166,NC1=NOC(Cl)=NC1=N,1.9078,68.626131139402,-0.373073,0.080243,0.453316,0.075669,28.577,-868.363687,-869.96536494,-868.279248,-868.321106,9
155167,c1(c(=O)nc(on1)Cl)N,2.6445,63.954253513521,-0.394184,0.059772,0.45395599999999997,0.063306,27.642,-888.191949,-889.84015792,-888.120021,-888.161658,9
155168,NC1=NOC=C(Cl)C1=N,2.3241,71.287642707869,-0.338336,0.07665,0.414986,0.088074,29.05,-852.342433,-853.90135864,-852.245728,-852.287069,9
155169,c1c(c(=O)c(no1)N)Cl,1.2318,67.844204304572,-0.357117,0.060839,0.417956,0.075387,28.566,-872.180147,-873.78920261,-872.095984,-872.13771,9
155170,NC1=NON=C(Cl)C1=N,3.3256,68.425239339526,-0.357584,0.04617,0.403754,0.074912,28.98,-868.303202,-869.90850462,-868.219451,-868.261333,9
155171,c1(=O)c(nonc1Cl)N,3.115,64.667036857628,-0.375226,0.024811,0.400037,0.062488,28.095,-888.126992,-889.77964191,-888.05577,-888.097495,9
155172,ClC1=C(Cl)C(=N)C=NO1,1.4554,73.75472933264,-0.352846,0.060388,0.413234,0.061119,27.25,-1256.071371,-1258.06177604,-1256.00167,-1256.04371,9
155173,OC1=C(Cl)C(=N)N=NO1,6.2624,71.095342128201,-0.30758,0.028864,0.336444,0.058615,27.508,-888.160597,-889.79945525,-888.093226,-888.134967,9
155175,ClC1=C(Cl)C(=N)NN=C1,2.3417,77.833684878108,-0.327141,0.056641,0.383782,0.074694,28.004,-1236.304742,-1238.24997285,-1236.221425,-1236.263396,9
155176,OC1=C(Cl)C=NOC1=N,2.8569,68.202365358022,-0.345924,0.056349,0.402273,0.075298,27.803,-872.162977,-873.76765401,-872.079182,-872.120439,9
155177,ClC1=C(Cl)C(=N)ON=C1,1.8343,73.212824191566,-0.358557,0.032856,0.391413,0.060873,27.423,-1256.083385,-1258.07402773,-1256.013867,-1256.056095,9
155178,ClC1=C(Cl)C(=N)ON=N1,0.7649,70.116048616964,-0.376812,0.012969,0.389781,0.047962,27.11,-1272.054257,-1274.08729822,-1271.997615,-1272.040027,9
155179,c1c(=O)c(c(on1)Cl)Cl,1.2082,69.211243173821,-0.38005,0.043454,0.423504,0.048732,26.371,-1275.903194,-1277.9407902,-1275.846005,-1275.887842,9
155180,OC1=C(Cl)C(=O)N=NO1,4.0922,55.120900261698,-0.391299,0.060306,0.45160500000000003,0.046129,29.779,-908.091597,-909.75738097,-908.034681,-908.082897,9
155181,ClC1=C(Cl)C(=O)N=NO1,3.0778,62.280943118368,-0.39079,0.056591,0.44738100000000003,0.031417,29.671,-1292.003688,-1294.06113125,-1291.961048,-1292.012746,9
155182,c1c(c(c(=O)[nH]n1)Cl)Cl,2.472,72.854775888183,-0.358615,0.042356,0.400971,0.062933,26.641,-1256.151329,-1258.14178231,-1256.080012,-1256.121575,9
155183,c1c(c(c(=O)on1)Cl)Cl,3.8905,68.328372652752,-0.387641,0.016008,0.40364900000000004,0.048848,26.336,-1275.921557,-1277.95805083,-1275.864262,-1275.906091,9
155184,ClC1=C(Cl)C(=O)ON=N1,2.7658,65.136055836591,-0.404844,-0.003641,0.401203,0.035922,26.008,-1291.891224,-1293.96964554,-1291.846829,-1291.888829,9
155185,OC1=CC(=N)C(Cl)=NN1,5.6463,72.509759401442,-0.316132,0.103375,0.419507,0.088419,29.154,-852.380827,-853.93864543,-852.283735,-852.325137,9
155186,ClC1=CC(=N)C(Cl)=NO1,0.4982,74.189096766356,-0.363161,0.05894,0.422101,0.061013,27.387,-1256.077349,-1258.06886489,-1256.007813,-1256.049754,9
155187,ClC1=CC(=N)NN=C1Cl,1.5855,78.833458319597,-0.326403,0.051307,0.37771,0.074556,28.167,-1236.306638,-1238.25364589,-1236.223444,-1236.265531,9
155188,ClC1=CC(=N)ON=C1Cl,4.1912,73.573814880164,-0.364199,0.027818,0.392017,0.060546,27.684,-1256.075005,-1258.06743648,-1256.00579,-1256.048233,9
155189,c1c(=O)c(noc1Cl)Cl,2.1113,70.196418164069,-0.397435,0.043803,0.44123799999999996,0.04858,26.5,-1275.90646,-1277.94533605,-1275.849457,-1275.89128,9
155190,c1c(c(n[nH]c1=O)Cl)Cl,1.0252,72.919205881273,-0.363194,0.040775,0.403969,0.062515,26.93,-1256.149907,-1258.14172442,-1256.078995,-1256.120621,9
155191,c1c(c(noc1=O)Cl)Cl,3.6142,68.32526647922,-0.398327,0.01469,0.41301699999999997,0.048509,26.581,-1275.919858,-1277.95743127,-1275.862909,-1275.904789,9
155192,c1c(nnc(n1)C=O)Cl,4.23,67.521809350005,-0.407427,0.031573,0.439,0.06354,25.329,-851.165211,-852.73596742,-851.093461,-851.134595,9
155193,C#Cc1ncc(nn1)Cl,2.2624,75.65268917577,-0.373652,0.04675,0.420402,0.063508,26.27,-814.088547,-815.59162602,-814.016828,-814.057679,9
155194,c1c(nnc(n1)C#N)Cl,4.4955,68.472377746708,-0.413305,0.023503,0.436808,0.053011,24.456,-830.142412,-831.67723665,-830.081501,-830.121847,9
155195,ClC1=CON=C(Cl)C1=N,0.6035,72.257230118445,-0.358605,0.058681,0.417286,0.061453,27.214,-1256.075477,-1258.06592829,-1256.005563,-1256.047388,9
155196,c1c(c(=O)c(no1)Cl)Cl,2.5369,68.487604809899,-0.385964,0.04145,0.42741399999999996,0.049045,26.317,-1275.904503,-1277.94206189,-1275.847079,-1275.888818,9
155197,ClC1=NC(=N)C(Cl)=NO1,1.5198,69.181054379795,-0.404554,0.049732,0.454286,0.049171,26.428,-1272.080845,-1274.11165691,-1272.023247,-1272.065332,9
155198,c1(=O)c(noc(n1)O)Cl,2.1876,57.684990993663,-0.436622,0.047569,0.48419100000000004,0.051711,25.564,-908.010376,-909.69640063,-907.950579,-907.991353,9
155199,c1(=O)c(noc(n1)Cl)Cl,1.6943,64.946471342667,-0.44362,0.034638,0.478258,0.036818,25.49,-1291.913553,-1293.9903308,-1291.868411,-1291.910391,9
155200,c1c(nnc(n1)Cl)C=O,0.8321,68.058198633937,-0.410778,0.0275,0.438278,0.063818,25.166,-851.17178,-852.74279216,-851.099841,-851.140725,9
155202,c1c(nnc(n1)Cl)C#N,2.7924,69.17855543203,-0.413875,0.019197,0.433072,0.052969,24.438,-830.143672,-831.67924236,-830.082797,-830.12321,9
155203,ClC1=NNC(=N)C(=N)N1,1.7991,71.672458224748,-0.337837,0.108353,0.44619,0.089804,28.514,-848.575375,-850.12714603,-848.477002,-848.51841,9
155204,ClC1=CC(Cl)=NNC1=N,1.5602,78.208182610682,-0.326179,0.049615,0.375794,0.074811,28.034,-1236.311037,-1238.25743576,-1236.227636,-1236.269648,9
155205,ClC1=NNC(=N)C(Cl)=N1,1.0426,74.226474531657,-0.341442,0.034824,0.37626600000000004,0.062763,27.131,-1252.305617,-1254.29281698,-1252.234394,-1252.276299,9
155206,ClC1=NNC(=N)NC1=N,0.5999,72.686815702156,-0.354712,0.076105,0.430817,0.089774,28.544,-848.57931,-850.13172996,-848.480963,-848.5224,9
155207,ClC1=NNC(=N)NC1=O,2.3324,68.023333975852,-0.361698,0.06502,0.42671800000000004,0.077588,27.406,-868.41558,-870.01290905,-868.329616,-868.370699,9
155208,ClC1=NNC(=O)C(=N)N1,4.0701,67.224083825397,-0.354974,0.097202,0.452176,0.077425,27.48,-868.405576,-870.0024928,-868.31974,-868.360936,9
155209,c1(=O)c(nc(n[nH]1)O)Cl,1.6274,63.426892700531,-0.358111,0.029089,0.3872,0.065184,26.369,-888.230252,-889.8738202,-888.15694,-888.197483,9
155210,ClC1=NNC(=O)NC1=N,1.4819,66.46819262308,-0.378761,0.066124,0.44488500000000003,0.077991,27.138,-868.429122,-870.02435401,-868.342845,-868.383727,9
155211,ClC1=NOC(=N)C(=N)N1,3.9494,67.667103405682,-0.384168,0.091742,0.47591,0.075535,28.0,-868.343019,-869.94085423,-868.258816,-868.300989,9
155212,ClC1=NOC(=N)C(=N)O1,1.8418,62.960022690356,-0.410037,0.075756,0.485793,0.062575,26.817,-888.147273,-889.78972668,-888.076178,-888.11842,9
155213,ClC1=NOC(=N)C(=O)O1,1.5427,58.599484697172,-0.421763,0.053868,0.475631,0.050453,25.86,-907.983219,-909.67048459,-907.92443,-907.966179,9
155214,OC1=CC(Cl)=NOC1=N,6.207,67.951330440257,-0.353541,0.053171,0.406712,0.075001,28.143,-872.157753,-873.76279441,-872.074234,-872.115621,9
155215,ClC1=CC(Cl)=NOC1=N,4.362,73.131745277301,-0.367064,0.026127,0.393191,0.060697,27.615,-1256.078887,-1258.07104555,-1256.00955,-1256.051953,9
155216,OC1=NOC(=N)C(Cl)=N1,1.8588,63.287646825751,-0.379651,0.023113,0.402764,0.063214,27.09,-888.164543,-889.80804475,-888.092908,-888.134327,9
155217,OC1=NC(Cl)=NOC1=N,4.598,63.321730712898,-0.379642,0.039231,0.418873,0.063635,26.71,-888.167546,-889.81100644,-888.095643,-888.13678,9
155218,ClC1=NOC(=N)C(Cl)=N1,2.82,69.072913770125,-0.390915,0.009956,0.40087100000000003,0.048734,26.656,-1272.073631,-1274.10633973,-1272.016379,-1272.058899,9
155219,ClC1=NOC(=N)N=C1Cl,3.0427,69.465771935583,-0.390295,0.013935,0.40423,0.048647,24.704,-1272.075016,-1274.1085963,-1272.018684,-1272.0587,9
155220,ClC1=NOC(=N)NC1=N,1.1962,67.854392793368,-0.38637,0.05547,0.44184,0.076023,27.792,-868.357963,-869.95596336,-868.273421,-868.315003,9
155221,ClC1=NOC(=N)NC1=O,0.922,63.07221088523,-0.406314,0.044738,0.451052,0.063827,26.7,-888.193891,-889.83628749,-888.121718,-888.16298,9
155222,ClC1=NOC(=N)OC1=O,1.9406,58.928394584743,-0.428897,0.025618,0.45451499999999995,0.050369,25.914,-907.987491,-909.67539215,-907.928744,-907.97101,9
155223,ClC1=NOC(=O)C(=N)O1,1.2323,57.692751807589,-0.434273,0.04987,0.484143,0.050905,25.631,-907.985736,-909.67294938,-907.926604,-907.96782,9
155224,c1(=O)c(=O)onc(o1)Cl,2.4978,53.808213675776,-0.446555,0.032626,0.47918099999999997,0.038313,24.951,-927.815768,-929.54792702,-927.769294,-927.810486,9
155225,c1c(c(=O)onc1Cl)Cl,3.973,68.7933197377,-0.39512,0.013308,0.408428,0.048679,26.492,-1275.921242,-1277.95836171,-1275.864131,-1275.906035,9
155226,c1(c(=O)onc(n1)Cl)Cl,1.947,64.963494510608,-0.418227,-0.003974,0.41425300000000004,0.036726,25.544,-1291.913377,-1293.99093752,-1291.868353,-1291.910173,9
155227,c1(c(noc(=O)n1)Cl)Cl,3.5184,64.461486403855,-0.431058,-0.000816,0.430242,0.036537,25.659,-1291.914974,-1293.9928635,-1291.870066,-1291.912369,9
155228,ClC1=NOC(=O)NC1=N,3.6622,62.199190381019,-0.422786,0.052732,0.475518,0.064053,26.503,-888.19795,-889.83854135,-888.125633,-888.166666,9
155229,ClC1=NOC(=O)OC1=N,3.9811,58.00007990417,-0.446406,0.029155,0.475561,0.05078,25.672,-907.995582,-909.68212315,-907.936566,-907.977927,9
155230,ClC1=NON=C(Cl)C1=N,2.2847,68.725246420852,-0.398764,0.033163,0.431927,0.048525,26.748,-1272.027808,-1274.06127838,-1271.970866,-1272.012721,9
155231,c1(=O)c(nonc1Cl)Cl,0.3918,65.105161078828,-0.421523,0.010067,0.43159,0.036111,25.845,-1291.852037,-1293.93281761,-1291.8076,-1291.849323,9
155232,c1c(nnc(n1)Cl)CO,1.9369,68.536761857024,-0.389541,0.048681,0.438222,0.087384,27.776,-852.372716,-853.92696633,-852.276558,-852.319019,9
155233,c1c(nnc(n1)CO)Cl,3.2685,69.060829655904,-0.396905,0.039382,0.436287,0.087149,27.723,-852.375241,-853.93080658,-852.2793,-852.321966,9
155234,c1cc([nH]c1)C(Cl)(Cl)Cl,2.0419,82.58517016988,-0.318425,0.118467,0.436892,0.082069,30.951,-1625.282347,-1627.60033758,-1625.190646,-1625.236078,9
155235,c1cc(oc1)C(Cl)(Cl)Cl,2.262,77.193366574381,-0.340933,0.104735,0.44566799999999995,0.069593,29.508,-1645.081121,-1647.44394292,-1645.002193,-1645.046589,9
155236,c1c([nH]cn1)C(Cl)(Cl)Cl,2.581,77.121434179811,-0.343187,0.111686,0.454873,0.070787,29.558,-1641.287802,-1643.64286678,-1641.207593,-1641.252567,9
155237,c1c(ocn1)C(Cl)(Cl)Cl,0.4612,72.257113752604,-0.369369,0.095736,0.465105,0.058267,28.237,-1661.088248,-1663.48765431,-1661.020829,-1661.064871,9
155238,c1cnc([nH]1)C(Cl)(Cl)Cl,3.6323,77.063761940991,-0.337645,0.113999,0.451644,0.07073,29.502,-1641.286492,-1643.64158744,-1641.206405,-1641.251094,9
155239,c1coc(n1)C(Cl)(Cl)Cl,2.4787,71.969866039308,-0.36619,0.096355,0.462545,0.058066,28.286,-1661.085341,-1663.48491524,-1661.018109,-1661.062409,9
155240,c1c[nH]cc1C(Cl)(Cl)Cl,4.2068,81.011151044272,-0.322122,0.147875,0.469997,0.082142,30.998,-1625.283489,-1627.59989725,-1625.191742,-1625.23697,9
155241,c1c(nc[nH]1)C(Cl)(Cl)Cl,5.3871,76.134289519675,-0.343705,0.143199,0.486904,0.070861,29.526,-1641.28963,-1643.64338223,-1641.20944,-1641.253855,9
155242,c1cocc1C(Cl)(Cl)Cl,1.5446,75.889266964807,-0.344964,0.126932,0.471896,0.06964,29.6,-1645.082788,-1647.44442679,-1645.003802,-1645.048289,9
155243,c1c(nco1)C(Cl)(Cl)Cl,2.4762,71.305306917434,-0.371595,0.117022,0.488617,0.058278,28.281,-1661.090514,-1663.48902799,-1661.023112,-1661.067086,9
155244,c1cn[nH]c1C(Cl)(Cl)Cl,0.5425,76.837936971176,-0.365308,0.103725,0.46903300000000003,0.070836,29.454,-1641.266866,-1643.62302807,-1641.186663,-1641.231428,9
155245,c1cnoc1C(Cl)(Cl)Cl,2.7265,72.707502560569,-0.391267,0.080483,0.47175,0.057489,28.525,-1661.044486,-1663.44705247,-1660.977791,-1661.02208,9
155246,c1c(onn1)C(Cl)(Cl)Cl,2.4957,69.165654672904,-0.408696,0.060468,0.469164,0.044919,28.128,-1677.026159,-1679.47002797,-1676.972044,-1677.016241,9
155247,c1c(cn[nH]1)C(Cl)(Cl)Cl,2.9492,75.977407042548,-0.368462,0.135206,0.503668,0.070848,29.515,-1641.268905,-1643.62420885,-1641.188634,-1641.234652,9
155248,c1c(nn[nH]1)C(Cl)(Cl)Cl,4.855,71.908458710855,-0.38421,0.123609,0.507819,0.058716,28.462,-1657.246056,-1659.64127597,-1657.17814,-1657.22265,9
155249,c1c(con1)C(Cl)(Cl)Cl,1.3566,71.762105924531,-0.394175,0.104238,0.498413,0.057521,28.611,-1661.047032,-1663.44900523,-1660.980271,-1661.024801,9
155250,c1c(nno1)C(Cl)(Cl)Cl,2.7226,68.470605853209,-0.408059,0.08067,0.488729,0.044862,28.24,-1677.02835,-1679.47195503,-1676.974278,-1677.018553,9
155251,c1nc(on1)C(Cl)(Cl)Cl,0.8785,67.499667433486,-0.432013,0.071263,0.503276,0.046055,27.287,-1677.052623,-1679.4913288,-1676.997515,-1677.041876,9
155252,c1c[nH]nc1C(Cl)(Cl)Cl,4.185,76.050054032084,-0.369396,0.1352,0.504596,0.070753,29.518,-1641.267723,-1643.62333274,-1641.18758,-1641.233371,9
155253,c1[nH]nc(n1)C(Cl)(Cl)Cl,4.7439,71.026221517024,-0.396714,0.127064,0.5237780000000001,0.059457,28.125,-1657.275554,-1659.66751877,-1657.206973,-1657.251243,9
155254,c1c(n[nH]n1)C(Cl)(Cl)Cl,1.7746,71.314472626759,-0.398619,0.109873,0.5084919999999999,0.059445,28.126,-1657.252914,-1659.64765734,-1657.184294,-1657.229211,9
155255,c1conc1C(Cl)(Cl)Cl,2.9566,71.917905684319,-0.394868,0.101257,0.496125,0.057486,28.571,-1661.045324,-1663.44730728,-1660.978646,-1661.022993,9
155256,c1nc(no1)C(Cl)(Cl)Cl,2.0597,67.144800128036,-0.438896,0.089638,0.5285340000000001,0.046166,27.271,-1677.05527,-1679.4932859,-1677.000122,-1677.043863,9
155257,c1c(non1)C(Cl)(Cl)Cl,2.2716,67.758352200143,-0.453751,0.072107,0.525858,0.0453,27.691,-1677.009123,-1679.45211137,-1676.954726,-1676.999033,9
155258,c1(nnon1)C(Cl)(Cl)Cl,1.1206,64.157379687728,-0.465567,0.048199,0.5137660000000001,0.032864,27.123,-1692.992578,-1695.47480655,-1692.950688,-1692.994672,9
155267,CC(=O)C(=O)C(Cl)(Cl)Cl,1.555,70.011914660753,-0.427218,0.042104,0.469322,0.06497,33.715,-1682.112068,-1684.53823893,-1682.035979,-1682.084512,9
155268,C(=O)(C(=N)N)C(Cl)(Cl)Cl,2.3927,71.657821010974,-0.380528,0.058119,0.43864699999999995,0.067553,33.885,-1678.291221,-1680.71499181,-1678.212931,-1678.260154,9
155269,CC(=N)OCC(Cl)(Cl)Cl,2.4875,77.386486269355,-0.414395,0.155315,0.56971,0.101923,35.446,-1663.50232,-1665.87024699,-1663.388999,-1663.438632,9
155270,CC(=O)CCC(Cl)(Cl)Cl,2.3536,80.389843048725,-0.426973,0.14126,0.568233,0.112294,36.792,-1647.520964,-1649.8466491,-1647.396787,-1647.448607,9
155271,CC(=O)NCC(Cl)(Cl)Cl,2.9998,77.343978103429,-0.411976,0.146016,0.557992,0.102125,35.848,-1663.534993,-1665.90283104,-1663.421305,-1663.471139,9
155272,CC(=O)OCC(Cl)(Cl)Cl,1.2503,73.093302354052,-0.44788,0.148849,0.5967290000000001,0.089398,34.598,-1683.345587,-1685.7573506,-1683.244716,-1683.296584,9
155273,C(CC(Cl)(Cl)Cl)C(=O)N,3.6796,76.472596617412,-0.424368,0.150375,0.574743,0.102478,36.257,-1663.540609,-1665.90696637,-1663.426606,-1663.476676,9
155274,C(C(Cl)(Cl)Cl)NC(=O)N,3.8262,72.805493410526,-0.414387,0.148994,0.563381,0.091784,35.592,-1679.5469,-1681.95352167,-1679.443925,-1679.492382,9
155275,C(C(Cl)(Cl)Cl)OC(=O)N,2.627,68.740606471864,-0.439772,0.151175,0.590947,0.079297,34.225,-1699.361329,-1701.81291591,-1699.270962,-1699.319585,9
155276,CC(=O)C(O)C(Cl)(Cl)Cl,2.4973,72.862088640749,-0.449064,0.108078,0.557142,0.089055,35.38,-1683.32693,-1685.73580639,-1683.226748,-1683.274463,9
155277,CC(C(C)=O)C(Cl)(Cl)Cl,1.8597,80.392500344442,-0.423706,0.130848,0.554554,0.112231,37.469,-1647.51554,-1649.83786331,-1647.391565,-1647.440378,9
155278,CC(C(N)=O)C(Cl)(Cl)Cl,3.0392,76.417766754152,-0.422519,0.134427,0.5569459999999999,0.102353,36.68,-1663.53718,-1665.90032353,-1663.423469,-1663.471763,9
155279,NC(C(N)=O)C(Cl)(Cl)Cl,2.6093,72.813306942557,-0.410583,0.132633,0.5432159999999999,0.09155,36.207,-1679.530833,-1681.9345969,-1679.428145,-1679.475774,9
155280,NC(=O)C(O)C(Cl)(Cl)Cl,3.5458,69.370197785881,-0.443141,0.133288,0.576429,0.079251,34.525,-1699.349453,-1701.80018298,-1699.259501,-1699.306209,9
155281,C1CC1C#CC(Cl)(Cl)Cl,3.2872,88.707500140014,-0.377696,0.12195,0.499646,0.090496,32.103,-1609.188499,-1611.46638373,-1609.088017,-1609.13398,9
155287,ClC(Cl)(Cl)C(=N)N1CC1,1.3294,78.999571022553,-0.381627,0.118407,0.500034,0.091639,33.012,-1642.428793,-1644.76649233,-1642.326725,-1642.373822,9
155288,C1CC1C(=O)C(Cl)(Cl)Cl,2.3332,78.325587770108,-0.43355,0.101187,0.534737,0.090644,33.255,-1646.278921,-1648.61972218,-1646.177741,-1646.22483,9
155289,ClC(Cl)(Cl)C(=O)C1CN1,3.3373,74.2721671873,-0.416055,0.096984,0.513039,0.079376,32.365,-1662.257217,-1664.63696907,-1662.167411,-1662.214406,9
155290,ClC(Cl)(Cl)C(=O)C1CO1,2.5258,70.549935040331,-0.445228,0.084829,0.530057,0.066631,31.546,-1682.069993,-1684.49711799,-1681.993036,-1682.03986,9
155291,C1CN1C(=O)C(Cl)(Cl)Cl,3.2933,75.084781234371,-0.414675,0.112133,0.526808,0.079271,32.25,-1662.264079,-1664.64850264,-1662.174419,-1662.220945,9
155293,C(=N)NC(=N)C(Cl)(Cl)Cl,2.9356,77.27278529842,-0.367559,0.116997,0.48455600000000004,0.08013,31.773,-1658.460911,-1660.84146719,-1658.370789,-1658.41625,9
155294,C(=O)NC(=N)C(Cl)(Cl)Cl,2.0166,72.739024201411,-0.405832,0.104382,0.5102140000000001,0.068431,32.169,-1678.300055,-1680.7230742,-1678.221272,-1678.267396,9
155295,C(=N)NC(=O)C(Cl)(Cl)Cl,2.8766,73.664329871054,-0.408315,0.09217,0.500485,0.06797,32.645,-1678.307038,-1680.73137947,-1678.228317,-1678.277228,9
155296,C(=O)NC(=O)C(Cl)(Cl)Cl,1.616,68.924516549507,-0.453934,0.083351,0.537285,0.055717,31.566,-1698.146681,-1700.61500799,-1698.080436,-1698.128217,9
155297,ClC(Cl)(Cl)C(=O)OC=N,3.1668,67.267628637901,-0.449216,0.102728,0.551944,0.054791,31.634,-1698.108898,-1700.57583719,-1698.043438,-1698.091517,9
155303,CC(N)(C#N)C(Cl)(Cl)Cl,0.8727,75.957204027526,-0.432558,0.138174,0.570732,0.089468,34.861,-1642.472777,-1644.79489485,-1642.372484,-1642.418854,9
155306,CC(C)(C=O)C(Cl)(Cl)Cl,1.5743,80.344213908377,-0.426055,0.12346,0.549515,0.111859,37.796,-1647.511057,-1649.82912771,-1647.387568,-1647.435605,9
155307,CC(O)(C=O)C(Cl)(Cl)Cl,2.1319,72.800962933742,-0.43272,0.109852,0.542572,0.088088,36.499,-1683.320846,-1685.72464901,-1683.221445,-1683.26887,9
155309,CC1(CCC1)C(Cl)(Cl)Cl,1.7674,87.099520358048,-0.436226,0.155222,0.591448,0.138135,36.54,-1611.677037,-1613.91080391,-1611.528083,-1611.574511,9
155310,CC1(CCN1)C(Cl)(Cl)Cl,2.7272,83.112849605243,-0.384252,0.159085,0.543337,0.126673,35.927,-1627.664689,-1629.9383715,-1627.527283,-1627.573502,9
155311,CC1(CCO1)C(Cl)(Cl)Cl,2.4315,79.500208896814,-0.428171,0.15446,0.582631,0.114156,34.917,-1647.481817,-1649.80229684,-1647.357066,-1647.403059,9
155312,CC1(COC1)C(Cl)(Cl)Cl,3.471,79.260381171741,-0.42744,0.145174,0.572614,0.114602,34.579,-1647.474554,-1649.794855,-1647.349356,-1647.395692,9
155313,C1CC(C1)(C(Cl)(Cl)Cl)N,0.6187,83.64168935134,-0.404524,0.152237,0.5567610000000001,0.127396,36.016,-1627.674275,-1629.94729113,-1627.536247,-1627.582225,9
155314,C1C(CO1)(C(Cl)(Cl)Cl)N,1.9227,75.715974916991,-0.417431,0.14111,0.558541,0.103718,34.162,-1663.469497,-1665.82959311,-1663.355342,-1663.401107,9
155315,C1CC(C1)(C(Cl)(Cl)Cl)O,1.2953,79.678623201804,-0.433186,0.147322,0.580508,0.1145,35.212,-1647.488958,-1649.80954182,-1647.36395,-1647.40972,9
155316,C1C(CN1)(C(Cl)(Cl)Cl)O,3.3477,75.429706195193,-0.396125,0.155065,0.5511900000000001,0.103194,34.45,-1663.468053,-1665.82655411,-1663.354359,-1663.400335,9
155317,C1C(CO1)(C(Cl)(Cl)Cl)O,1.5813,71.809608496479,-0.440133,0.145453,0.5855859999999999,0.090333,33.66,-1683.281093,-1685.68706706,-1683.180235,-1683.226408,9
155319,C1CC1(C#N)C(Cl)(Cl)Cl,2.5707,77.408240609454,-0.43365,0.130843,0.5644929999999999,0.079269,31.006,-1625.246404,-1627.54914641,-1625.157754,-1625.201023,9
155321,ClC(Cl)(Cl)C1(CN1)C#N,1.5489,73.441293727906,-0.433053,0.126266,0.559319,0.06803,32.008,-1641.231496,-1643.57213829,-1641.153397,-1641.19876,9
155323,ClC(Cl)(Cl)C1(CO1)C#N,4.3,69.642601179305,-0.461479,0.122197,0.583676,0.055415,31.169,-1661.043716,-1663.43138636,-1660.978334,-1661.023577,9
155324,C1CC1(C=O)C(Cl)(Cl)Cl,1.3793,77.753635768284,-0.432774,0.123693,0.556467,0.090163,33.652,-1646.280487,-1648.61725861,-1646.179867,-1646.226021,9
155325,ClC(Cl)(Cl)C1(CN1)C=O,1.4204,73.674853060816,-0.424461,0.108617,0.5330779999999999,0.079191,32.492,-1662.264964,-1664.64114836,-1662.175536,-1662.221204,9
155326,ClC(Cl)(Cl)C1(CO1)C=O,2.0901,69.998079226021,-0.442736,0.104029,0.5467650000000001,0.066026,31.998,-1682.071056,-1684.49468279,-1681.994735,-1682.040951,9
155327,ClC(Cl)(Cl)C12CC(C1)C2,7.5757,84.943453329244,-0.43895,0.156956,0.595906,0.116181,32.192,-1610.423076,-1612.67086793,-1610.297348,-1610.34138,9
155329,ClC(Cl)(Cl)C12CC(C1)O2,2.656,77.126149347905,-0.434601,0.153558,0.588159,0.091443,31.222,-1646.207167,-1648.54446156,-1646.106242,-1646.15034,9
155331,ClC(Cl)(Cl)C12CC1CC2,1.8492,84.945998764682,-0.396962,0.155397,0.552359,0.115689,33.214,-1610.439503,-1612.69164963,-1610.313878,-1610.358825,9
155332,ClC(Cl)(Cl)C12CC1CN2,1.7859,81.219119747023,-0.368559,0.149141,0.5177,0.10421,32.59,-1626.416432,-1628.70889651,-1626.302389,-1626.347105,9
155333,ClC(Cl)(Cl)C12CC1CO2,2.6775,77.26504367517,-0.404209,0.154298,0.558507,0.091555,31.613,-1646.230711,-1648.57019107,-1646.129466,-1646.173995,9
155334,ClC(Cl)(Cl)C12CC1OC2,0.8131,76.947604844008,-0.403512,0.145175,0.5486869999999999,0.091687,31.595,-1646.229589,-1648.56995721,-1646.128214,-1646.172875,9
155335,ClC(Cl)(Cl)C12CCC1N2,2.8268,80.687211330231,-0.409781,0.157615,0.567396,0.104273,32.299,-1626.425718,-1628.71751504,-1626.311636,-1626.356451,9
155336,ClC(Cl)(Cl)C12CCC1O2,2.3748,77.130713760956,-0.420718,0.151228,0.571946,0.09131,31.771,-1646.237418,-1648.57778611,-1646.136348,-1646.181079,9
155337,ClC(Cl)(Cl)C12CN1CC2,2.4675,80.375830892534,-0.392944,0.1541,0.547044,0.104183,32.191,-1626.417948,-1628.70933714,-1626.304011,-1626.348621,9
155338,C1CC=C(C1)C(Cl)(Cl)Cl,2.1196,86.906512352339,-0.36402,0.123121,0.487141,0.11599,33.408,-1610.47944,-1612.7332764,-1610.353221,-1610.399099,9
155339,C1C=C(CO1)C(Cl)(Cl)Cl,1.4058,79.284144562995,-0.374406,0.111064,0.48547,0.091784,31.809,-1646.27251,-1648.61492112,-1646.170531,-1646.216942,9
155340,ClC(Cl)(Cl)C1=NCCN1,3.0735,78.243531272438,-0.361613,0.124167,0.48578,0.093519,31.692,-1642.474324,-1644.80904456,-1642.370827,-1642.416432,9
155341,C1COC(=N1)C(Cl)(Cl)Cl,3.0737,74.036054969589,-0.402117,0.122178,0.524295,0.081006,30.471,-1662.286223,-1664.66660182,-1662.195277,-1662.2413,9
155345,ClC(Cl)(Cl)C1C2CCC12,2.0505,84.902799119878,-0.401054,0.15401,0.555064,0.115717,32.928,-1610.433393,-1612.68683622,-1610.307766,-1610.352733,9
155346,ClC(Cl)(Cl)C1C2CCN12,2.9671,80.563758069852,-0.39294,0.155539,0.548479,0.104197,31.925,-1626.41326,-1628.70618484,-1626.299294,-1626.344079,9
155347,ClC(Cl)(Cl)C1C2COC12,2.6394,77.00312049636,-0.400367,0.149732,0.550099,0.092068,31.108,-1646.218816,-1648.55982015,-1646.117174,-1646.161821,9
155348,ClC(Cl)(Cl)C1CC(=N)O1,4.7887,74.956681251858,-0.420865,0.142359,0.563224,0.080228,31.437,-1662.280079,-1664.66092728,-1662.190006,-1662.235233,9
155349,C1C(CC1=O)C(Cl)(Cl)Cl,1.3119,77.514231586676,-0.415998,0.120791,0.536789,0.090532,32.918,-1646.290392,-1648.63075412,-1646.18967,-1646.235653,9
155350,ClC(Cl)(Cl)C1CC(=O)O1,3.2072,70.007358807431,-0.459716,0.136304,0.59602,0.068195,30.416,-1682.12279,-1684.54768397,-1682.044924,-1682.089687,9
155351,CC1(C)CC1C(Cl)(Cl)Cl,1.9322,88.537752148865,-0.408362,0.152602,0.560964,0.136541,38.266,-1611.670377,-1613.90761001,-1611.52236,-1611.570201,9
155352,CC1(O)CC1C(Cl)(Cl)Cl,1.1956,80.974839578123,-0.404221,0.148663,0.5528839999999999,0.113021,37.008,-1647.480184,-1649.80333553,-1647.356027,-1647.403191,9
155353,CC1(C)NC1C(Cl)(Cl)Cl,2.7941,84.434456801163,-0.404018,0.148857,0.552875,0.125118,37.418,-1627.658196,-1629.93548898,-1627.521672,-1627.569656,9
155354,CC1(C)OC1C(Cl)(Cl)Cl,2.2383,80.604388263436,-0.433784,0.149433,0.583217,0.11225,36.777,-1647.473569,-1649.79957463,-1647.34993,-1647.397961,9
155355,ClC(Cl)(Cl)C1CC1C#C,1.3545,84.199698966559,-0.377168,0.149222,0.52639,0.090384,34.326,-1609.198737,-1611.46953525,-1609.097824,-1609.14428,9
155356,ClC(Cl)(Cl)C1CC1C#N,2.8663,78.300471761507,-0.43607,0.137143,0.573213,0.079942,32.457,-1625.258515,-1627.56148058,-1625.168346,-1625.214346,9
155361,ClC(Cl)(Cl)C1CC1C=O,1.8442,78.306239132209,-0.431308,0.115635,0.5469430000000001,0.090436,33.206,-1646.280547,-1648.61971936,-1646.179553,-1646.226471,9
155362,ClC(Cl)(Cl)C1CN1C=O,2.7467,75.661026496623,-0.413652,0.135143,0.548795,0.07928,32.085,-1662.26848,-1664.65071601,-1662.178932,-1662.225121,9
155363,ClC(Cl)(Cl)C1NC1C=O,3.0004,74.281674966498,-0.425442,0.118356,0.543798,0.079095,32.404,-1662.257146,-1664.63541305,-1662.167654,-1662.214849,9
155364,ClC(Cl)(Cl)C1OC1C=O,2.4297,70.709408333904,-0.448318,0.093,0.541318,0.066208,31.563,-1682.070864,-1684.4970532,-1681.99427,-1682.041111,9
155365,ClC(Cl)(Cl)C1CC2CC12,1.9926,84.019692208193,-0.392494,0.154256,0.5467500000000001,0.116022,32.869,-1610.43502,-1612.68740433,-1610.309179,-1610.353865,9
155366,ClC(Cl)(Cl)C1CC2CN12,2.774,80.099963189371,-0.393159,0.156722,0.549881,0.104294,31.849,-1626.417113,-1628.70874486,-1626.303161,-1626.347533,9
155367,ClC(Cl)(Cl)C1CC2NC12,1.7208,80.056505145503,-0.406764,0.146699,0.553463,0.10478,31.881,-1626.423026,-1628.71567613,-1626.3086,-1626.352975,9
155368,ClC(Cl)(Cl)C1CC2OC12,2.8226,76.19927317809,-0.413631,0.151027,0.564658,0.091652,31.326,-1646.233736,-1648.57407309,-1646.132467,-1646.176828,9
155369,ClC(Cl)(Cl)C1NC2CC12,2.6487,80.368729941268,-0.384256,0.158316,0.542572,0.104389,32.15,-1626.421864,-1628.71404801,-1626.30778,-1626.352213,9
155370,ClC(Cl)(Cl)C1OC2CC12,3.6751,80.584860942571,-0.385868,0.118548,0.504416,0.089098,34.484,-1646.276287,-1648.62157657,-1646.175994,-1646.224555,9
155371,ClC(Cl)(Cl)C1CC=CC1,1.6431,84.596378938798,-0.356895,0.153919,0.510814,0.116245,33.093,-1610.482129,-1612.73295358,-1610.35588,-1610.401089,9
155372,ClC(Cl)(Cl)C1CN=CN1,2.108,76.671439861499,-0.357412,0.143741,0.501153,0.093533,31.692,-1642.482097,-1644.81492688,-1642.378745,-1642.423404,9
155373,ClC(Cl)(Cl)C1CN=CO1,1.0486,72.435712504643,-0.403216,0.143926,0.547142,0.081434,30.114,-1662.295711,-1664.67332065,-1662.204735,-1662.249202,9
155374,ClC(Cl)(Cl)C1CCC1=O,2.898,77.384554111779,-0.414258,0.109551,0.523809,0.090666,32.813,-1646.287275,-1648.62719265,-1646.186268,-1646.232755,9
155375,ClC(Cl)(Cl)C1CNC1=O,3.8092,74.101734995365,-0.414948,0.13723,0.552178,0.0806,31.774,-1662.304593,-1664.6852378,-1662.213943,-1662.25939,9
155376,ClC(Cl)(Cl)C1COC1=N,1.4021,73.909748078399,-0.418707,0.134417,0.553124,0.080506,31.342,-1662.275212,-1664.65567351,-1662.184805,-1662.229946,9
155377,ClC(Cl)(Cl)C1COC1=O,3.3907,69.413193362698,-0.457418,0.121258,0.578676,0.068586,30.249,-1682.118332,-1684.54301224,-1682.040013,-1682.08496,9
155378,ClC(Cl)(Cl)C1NCC1=O,3.1911,73.691410457035,-0.416232,0.10805,0.524282,0.079436,32.057,-1662.270992,-1664.65002025,-1662.181401,-1662.227175,9
155379,ClC(Cl)(Cl)C1OCC1=O,1.3605,70.100467055663,-0.436473,0.100186,0.536659,0.067049,30.902,-1682.083376,-1684.50904664,-1682.006388,-1682.051772,9
155380,ClC(Cl)(Cl)C1CCC=C1,1.9304,85.500160791449,-0.362852,0.145369,0.508221,0.1162,33.119,-1610.481488,-1612.73245281,-1610.355242,-1610.40054,9
155381,ClC(Cl)(Cl)C1CNC=N1,3.6936,77.422263490735,-0.360981,0.150913,0.511894,0.093809,31.499,-1642.480881,-1644.81355014,-1642.37726,-1642.422119,9
155382,ClC(Cl)(Cl)C1COC=N1,1.8431,72.917428976565,-0.406092,0.138781,0.5448729999999999,0.081678,30.045,-1662.295592,-1664.67320319,-1662.204362,-1662.248837,9
155383,ClC(Cl)(Cl)C1NCC=C1,2.2953,81.576582448158,-0.358648,0.137303,0.49595100000000003,0.104533,32.791,-1626.46578,-1628.75876893,-1626.351293,-1626.396201,9
155384,ClC(Cl)(Cl)C1OCC=C1,2.6611,77.745143419777,-0.376976,0.133532,0.510508,0.092123,31.468,-1646.279105,-1648.61848453,-1646.177185,-1646.222075,9
155385,C1CCC(C1)C(Cl)(Cl)Cl,1.8408,86.926194693635,-0.438776,0.154465,0.593241,0.140211,34.598,-1611.704982,-1613.93747987,-1611.554365,-1611.600826,9
155386,ClC(Cl)(Cl)C1CCCN1,2.7346,83.233870792203,-0.376037,0.15759,0.5336270000000001,0.128518,34.376,-1627.690641,-1629.96446449,-1627.551623,-1627.598192,9
155387,ClC(Cl)(Cl)C1CCCO1,2.6911,79.482087561112,-0.431079,0.156616,0.587695,0.116282,32.933,-1647.50442,-1649.82523999,-1647.377962,-1647.423715,9
155388,ClC(Cl)(Cl)C1CCOC1,1.6694,79.406065434042,-0.427516,0.148095,0.575611,0.116493,32.832,-1647.502253,-1649.82249655,-1647.375551,-1647.421927,9
155389,ClC(Cl)(Cl)C1COCO1,0.5261,71.80561347652,-0.442581,0.151774,0.594355,0.092573,31.111,-1683.306907,-1685.71379456,-1683.204398,-1683.249785,9
155390,C1COC(O1)C(Cl)(Cl)Cl,2.8106,71.999139775846,-0.432429,0.160451,0.5928800000000001,0.092428,31.205,-1683.307479,-1685.71518597,-1683.205094,-1683.250606,9
155395,C(C(=O)C#N)C(Cl)(Cl)Cl,2.0857,69.932619153497,-0.458126,0.048935,0.507061,0.05496,32.003,-1661.08641,-1663.47446445,-1661.020894,-1661.068091,9
155396,C(C(=O)C=O)C(Cl)(Cl)Cl,0.8517,69.792063265149,-0.434751,0.040924,0.475675,0.06598,32.606,-1682.111514,-1684.53498742,-1682.034804,-1682.082532,9
155397,CC(C)(C)CC(Cl)(Cl)Cl,1.7257,91.08808808134,-0.438108,0.150178,0.588286,0.159264,41.167,-1612.898871,-1615.11789754,-1612.727466,-1612.777011,9
155398,C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,0.8726,83.61449246776,-0.443443,0.123085,0.5665279999999999,0.046962,35.361,-2872.104165,-2875.74787625,-2872.045752,-2872.095772,9
155399,CC(C)(CC(Cl)(Cl)Cl)O,1.2439,83.308758174188,-0.429162,0.145317,0.574479,0.135522,40.075,-1648.712167,-1651.01712111,-1648.564688,-1648.613701,9
155400,CC1(CC1)CC(Cl)(Cl)Cl,1.6466,87.336290953308,-0.405823,0.150271,0.556094,0.137292,37.38,-1611.665355,-1613.90199476,-1611.516929,-1611.564394,9
155401,CC1(CC(Cl)(Cl)Cl)CN1,1.0137,83.425089108639,-0.388111,0.141192,0.529303,0.126265,36.418,-1627.653683,-1629.93029088,-1627.516462,-1627.563413,9
155402,CC1(CC(Cl)(Cl)Cl)CO1,2.6318,79.921886660617,-0.431723,0.148633,0.580356,0.113375,35.693,-1647.472676,-1649.79666592,-1647.348389,-1647.395538,9
155403,C1CC1(CC(Cl)(Cl)Cl)O,1.9536,79.807354452135,-0.41064,0.146757,0.557397,0.113686,36.188,-1647.473725,-1649.7961085,-1647.349188,-1647.396108,9
155404,C1CC(C1)CC(Cl)(Cl)Cl,1.7362,87.888039974584,-0.435927,0.153761,0.589688,0.138784,35.396,-1611.671605,-1613.90885999,-1611.522043,-1611.569401,9
155405,ClC(Cl)(Cl)CC1CCO1,3.1661,80.124829898962,-0.420591,0.153953,0.5745439999999999,0.115,33.654,-1647.471542,-1649.79634173,-1647.345913,-1647.393353,9
155406,C1C(CO1)CC(Cl)(Cl)Cl,1.2361,79.494065849183,-0.419941,0.144946,0.564887,0.115328,33.477,-1647.470052,-1649.79385068,-1647.344153,-1647.391308,9
155407,C1CN(C1)CC(Cl)(Cl)Cl,2.5984,84.834139266915,-0.363048,0.160834,0.523882,0.126695,34.537,-1627.649703,-1629.9301338,-1627.512061,-1627.561244,9
155408,C1CC1CCC(Cl)(Cl)Cl,1.6579,87.251534414626,-0.405958,0.152108,0.558066,0.138037,36.431,-1611.665163,-1613.90362662,-1611.516066,-1611.563912,9
155409,ClC(Cl)(Cl)CCC1CO1,2.2175,80.307385266674,-0.436696,0.148894,0.5855899999999999,0.114287,34.631,-1647.467703,-1649.79336667,-1647.342511,-1647.390892,9
155410,C1CN1CCC(Cl)(Cl)Cl,1.8873,84.479700566044,-0.38572,0.151839,0.537559,0.126412,35.313,-1627.644735,-1629.92469268,-1627.507328,-1627.55562,9
155411,C1CC1NCC(Cl)(Cl)Cl,1.0834,84.656249306585,-0.37596,0.153083,0.529043,0.12658,36.012,-1627.653623,-1629.93404349,-1627.515998,-1627.564278,9
155412,C1CC1OCC(Cl)(Cl)Cl,2.4152,80.423042508833,-0.412927,0.156127,0.569054,0.113669,34.847,-1647.461097,-1649.7881093,-1647.336473,-1647.38545,9
155416,C(C#N)NCC(Cl)(Cl)Cl,2.081,75.987145527392,-0.424379,0.143825,0.568204,0.091838,34.188,-1642.472585,-1644.80057368,-1642.3697,-1642.418432,9
155418,C(C#N)OCC(Cl)(Cl)Cl,3.1435,73.385106409536,-0.457019,0.135468,0.592487,0.078859,33.296,-1662.276981,-1664.65196421,-1662.187113,-1662.236644,9
155419,C(CC=O)CC(Cl)(Cl)Cl,1.6004,81.271536140635,-0.427703,0.133743,0.561446,0.113088,35.855,-1647.507717,-1649.83167271,-1647.383012,-1647.433156,9
155420,C(CNC=O)C(Cl)(Cl)Cl,2.0752,78.320919430433,-0.402661,0.140342,0.543003,0.103347,34.748,-1663.525536,-1665.8929787,-1663.411067,-1663.460128,9
155421,ClC(Cl)(Cl)CCOC=N,2.2547,77.166420991468,-0.417619,0.143282,0.560901,0.102846,34.588,-1663.48988,-1665.85679101,-1663.375903,-1663.424873,9
155422,C(COC=O)C(Cl)(Cl)Cl,1.8119,73.555963856742,-0.450046,0.142748,0.592794,0.090742,33.587,-1683.338812,-1685.74880826,-1683.23702,-1683.286244,9
155423,C(C=O)NCC(Cl)(Cl)Cl,3.6612,77.344807916283,-0.395805,0.137892,0.533697,0.101905,34.944,-1663.488869,-1665.85405552,-1663.375739,-1663.424542,9
155424,C(C=O)OCC(Cl)(Cl)Cl,1.0612,73.33929303727,-0.429437,0.115775,0.545212,0.088975,34.2,-1683.297889,-1685.7090129,-1683.197647,-1683.247569,9
155427,CC(C)C(=O)C(Cl)(Cl)Cl,2.1824,80.476351526972,-0.428283,0.099378,0.527661,0.11247,37.238,-1647.507385,-1649.8305451,-1647.383262,-1647.432075,9
155428,CC(O)C(=O)C(Cl)(Cl)Cl,1.4136,73.081009017128,-0.442991,0.083633,0.526624,0.089062,35.676,-1683.316802,-1685.72602533,-1683.216476,-1683.264592,9
155429,CN(C)C(=N)C(Cl)(Cl)Cl,3.7904,82.289787843449,-0.362504,0.134018,0.496522,0.113943,36.905,-1643.658981,-1645.98067624,-1643.533443,-1643.582122,9
155430,CN(C)C(=O)C(Cl)(Cl)Cl,3.4583,78.597816643009,-0.391961,0.12362,0.515581,0.101682,36.073,-1663.505629,-1665.87417207,-1663.392232,-1663.441912,9
155431,CC(C)C(C)C(Cl)(Cl)Cl,1.689,90.650421345495,-0.435443,0.153986,0.589429,0.159727,40.955,-1612.900385,-1615.11981758,-1612.72839,-1612.778089,9
155432,CC(C)C(N)C(Cl)(Cl)Cl,2.7265,86.574427280894,-0.401538,0.150203,0.551741,0.148586,40.696,-1628.88699,-1631.14512669,-1628.726208,-1628.775426,9
155433,CC(C)C(O)C(Cl)(Cl)Cl,1.011,83.511750221042,-0.440815,0.143895,0.5847100000000001,0.13634,39.436,-1648.713369,-1651.01802842,-1648.565022,-1648.614489,9
155434,CC(N(C)C)C(Cl)(Cl)Cl,2.2025,87.295260333668,-0.355707,0.159591,0.515298,0.147781,40.155,-1628.874897,-1631.13738372,-1628.714793,-1628.76456,9
155435,CC(O)C(C)C(Cl)(Cl)Cl,1.044,83.421395886844,-0.435034,0.143005,0.578039,0.13665,39.347,-1648.711904,-1651.01686841,-1648.563511,-1648.611963,9
155436,CC(O)C(N)C(Cl)(Cl)Cl,1.828,79.200888148252,-0.416287,0.149292,0.565579,0.126013,38.633,-1664.711713,-1667.05455578,-1664.573962,-1664.622708,9
155437,CC(O)C(O)C(Cl)(Cl)Cl,2.7534,75.561100176177,-0.432934,0.147629,0.5805629999999999,0.112648,38.424,-1684.517269,-1686.90679026,-1684.392868,-1684.441127,9
155438,CC(C)CCC(Cl)(Cl)Cl,1.8661,91.24289374721,-0.439069,0.154223,0.5932919999999999,0.159923,40.237,-1612.90396,-1615.12615493,-1612.731724,-1612.782529,9
155439,CC(C)NCC(Cl)(Cl)Cl,1.3206,87.709868019276,-0.375832,0.159026,0.5348580000000001,0.14812,40.159,-1628.888086,-1631.1523103,-1628.727596,-1628.778732,9
155440,CC(C)OCC(Cl)(Cl)Cl,2.0883,84.15454253757,-0.428261,0.155374,0.583635,0.135869,38.701,-1648.702698,-1651.01331961,-1648.554761,-1648.605321,9
155441,CC(O)CCC(Cl)(Cl)Cl,2.7166,83.307070662708,-0.429494,0.154946,0.58444,0.136467,39.06,-1648.708513,-1651.01528357,-1648.560056,-1648.609534,9
155442,NC(C1CC1)C(Cl)(Cl)Cl,0.6048,83.723232628112,-0.407611,0.151693,0.559304,0.127034,36.571,-1627.664729,-1629.93976182,-1627.526722,-1627.573811,9
155443,NC(C1CN1)C(Cl)(Cl)Cl,2.3011,79.283991925466,-0.392737,0.155497,0.548234,0.11601,35.407,-1643.650625,-1645.964073,-1643.523906,-1643.570277,9
155444,NC(C1CO1)C(Cl)(Cl)Cl,3.3531,75.980012016054,-0.41363,0.154351,0.567981,0.102571,35.162,-1663.459631,-1665.82132493,-1663.346135,-1663.39318,9
155445,OC(C1CC1)C(Cl)(Cl)Cl,0.9975,79.720410365883,-0.424914,0.142241,0.5671550000000001,0.114414,35.576,-1647.473232,-1649.79414633,-1647.348055,-1647.394609,9
155446,OC(C1CN1)C(Cl)(Cl)Cl,3.7692,75.563776249879,-0.420245,0.156186,0.5764309999999999,0.103652,33.951,-1663.469073,-1665.82873867,-1663.355012,-1663.400932,9
155447,OC(C1CO1)C(Cl)(Cl)Cl,1.76,72.274875008347,-0.452597,0.137619,0.5902160000000001,0.090281,33.985,-1683.278272,-1685.68637178,-1683.177358,-1683.224013,9
155448,CC(C1CC1)C(Cl)(Cl)Cl,1.7668,87.320949159853,-0.418903,0.155581,0.574484,0.137394,37.302,-1611.669773,-1613.90556903,-1611.521169,-1611.568621,9
155449,CC(C1CN1)C(Cl)(Cl)Cl,2.4144,83.490336202214,-0.396633,0.149196,0.545829,0.126332,36.257,-1627.653634,-1629.92912696,-1627.516256,-1627.563544,9
155450,CC(C1CO1)C(Cl)(Cl)Cl,2.8466,79.979863553328,-0.439687,0.152103,0.59179,0.113566,35.502,-1647.469876,-1649.79263338,-1647.345317,-1647.392458,9
155451,CC(N1CC1)C(Cl)(Cl)Cl,2.4115,84.181024956412,-0.391056,0.158165,0.549221,0.125659,36.181,-1627.646639,-1629.92343197,-1627.509969,-1627.557046,9
155453,NC(CC#N)C(Cl)(Cl)Cl,3.5701,76.634843369527,-0.429207,0.133981,0.563188,0.091682,35.271,-1642.487569,-1644.81183909,-1642.384826,-1642.432378,9
155454,OC(CC#C)C(Cl)(Cl)Cl,1.0002,78.322959866963,-0.390669,0.141645,0.532314,0.089565,36.013,-1646.242088,-1648.57952724,-1646.141345,-1646.189129,9
155455,OC(CC#N)C(Cl)(Cl)Cl,2.1379,71.845957411344,-0.443206,0.133105,0.576311,0.078879,32.263,-1662.296823,-1664.66786012,-1662.207968,-1662.252515,9
155460,OC(CC(Cl)(Cl)Cl)C#N,1.8942,72.551553032716,-0.453365,0.138234,0.591599,0.078716,34.459,-1662.29257,-1664.6634771,-1662.202757,-1662.251218,9
155463,OC(CC(Cl)(Cl)Cl)C=O,3.038,73.158031361114,-0.427799,0.118468,0.546267,0.089144,35.311,-1683.310072,-1685.71747436,-1683.209613,-1683.258333,9
155464,CC(CC(Cl)(Cl)Cl)C=O,2.8638,80.822903874952,-0.421471,0.133964,0.555435,0.112708,36.498,-1647.508155,-1649.83037644,-1647.383907,-1647.432966,9
155465,CN(CC(Cl)(Cl)Cl)C=O,2.8024,78.30250966163,-0.396131,0.139122,0.535253,0.10248,35.069,-1663.518184,-1665.88464136,-1663.404403,-1663.45324,9
155466,CC(CC=O)C(Cl)(Cl)Cl,1.4412,80.951781686201,-0.431799,0.132601,0.5644,0.112471,36.616,-1647.509032,-1649.8306442,-1647.384946,-1647.434219,9
155467,CC(NC=O)C(Cl)(Cl)Cl,2.9925,77.851071846031,-0.412505,0.145982,0.558487,0.102434,35.666,-1663.530045,-1665.89427721,-1663.416357,-1663.464573,9
155468,CC(OC=N)C(Cl)(Cl)Cl,2.031,77.019406859242,-0.410773,0.154817,0.56559,0.102083,35.586,-1663.488469,-1665.85403069,-1663.37517,-1663.423127,9
155469,CC(OC=O)C(Cl)(Cl)Cl,1.4352,73.331026401809,-0.448367,0.146505,0.5948720000000001,0.089936,34.377,-1683.341369,-1685.74971548,-1683.240378,-1683.288633,9
155470,OC1C(O)C1C(Cl)(Cl)Cl,2.3922,73.013506987251,-0.404682,0.145212,0.549894,0.090125,35.115,-1683.286256,-1685.6945187,-1683.1853,-1683.232235,9
155471,CC1C(C)C1C(Cl)(Cl)Cl,1.9941,88.664618868129,-0.412791,0.152509,0.5653,0.136752,38.12,-1611.669748,-1613.90853666,-1611.521335,-1611.569841,9
155472,CC1C(N1C)C(Cl)(Cl)Cl,1.3084,85.386439245308,-0.377082,0.149405,0.5264869999999999,0.124782,37.307,-1627.644126,-1629.92502804,-1627.507777,-1627.556014,9
155473,CC1C(O)C1C(Cl)(Cl)Cl,1.478,80.431713061175,-0.40993,0.140747,0.5506770000000001,0.113505,36.593,-1647.470886,-1649.79395167,-1647.34604,-1647.394391,9
155474,OC1CC(C1)C(Cl)(Cl)Cl,1.7085,79.714654256784,-0.426838,0.14945,0.576288,0.114752,35.014,-1647.485676,-1649.80731112,-1647.360257,-1647.40687,9
155475,CC1CC(C1)C(Cl)(Cl)Cl,1.9266,87.928295398828,-0.438055,0.155236,0.593291,0.138227,36.21,-1611.678587,-1613.9152216,-1611.529438,-1611.576623,9
155476,CC1CC(N1)C(Cl)(Cl)Cl,1.218,84.381148174464,-0.383689,0.150718,0.534407,0.126725,35.688,-1627.666346,-1629.94336103,-1627.528823,-1627.575498,9
155477,CC1CC(O1)C(Cl)(Cl)Cl,2.522,80.332537018126,-0.431541,0.153948,0.585489,0.114467,34.461,-1647.482823,-1649.80648025,-1647.357735,-1647.404341,9
155478,CN1CC(C1)C(Cl)(Cl)Cl,1.172,84.443193999365,-0.365438,0.150485,0.515923,0.126639,35.063,-1627.654167,-1629.93229447,-1627.516728,-1627.563751,9
155479,CC1(CC1O)C(Cl)(Cl)Cl,1.108,80.370792277716,-0.403277,0.151263,0.55454,0.113341,36.913,-1647.481707,-1649.80255026,-1647.357274,-1647.404282,9
155480,NC1(CC1O)C(Cl)(Cl)Cl,2.3269,76.332318409443,-0.389294,0.147697,0.536991,0.101509,37.324,-1663.464599,-1665.82699919,-1663.351863,-1663.398969,9
155481,OC1CC1(O)C(Cl)(Cl)Cl,0.4375,73.232202773335,-0.401244,0.140075,0.541319,0.089879,35.225,-1683.289342,-1685.69683294,-1683.188841,-1683.234828,9
155482,CC1CC1(C)C(Cl)(Cl)Cl,1.9688,88.063861379945,-0.411179,0.156123,0.567302,0.136637,38.34,-1611.672888,-1613.90898506,-1611.524747,-1611.57262,9
155483,CC1CC1(N)C(Cl)(Cl)Cl,3.034,83.8436074703,-0.385574,0.15942,0.544994,0.125,38.571,-1627.664333,-1629.94007275,-1627.527725,-1627.575708,9
155484,CC1CC1(O)C(Cl)(Cl)Cl,1.5811,80.841466056104,-0.409219,0.148575,0.557794,0.113129,36.846,-1647.484363,-1649.80630267,-1647.360141,-1647.407091,9
155485,CC1NC1(C)C(Cl)(Cl)Cl,2.7232,84.101899896345,-0.403675,0.151284,0.554959,0.125266,37.461,-1627.655845,-1629.93209575,-1627.519253,-1627.56675,9
155486,CC1OC1(C)C(Cl)(Cl)Cl,2.0377,80.283639696211,-0.432343,0.14969,0.582033,0.112473,36.773,-1647.47168,-1649.79660145,-1647.347963,-1647.395295,9
155487,CN1CC1(C)C(Cl)(Cl)Cl,2.7195,84.154387500774,-0.38284,0.160343,0.543183,0.12476,37.334,-1627.647701,-1629.92544022,-1627.51157,-1627.559316,9
155488,OC1CC1CC(Cl)(Cl)Cl,1.236,79.753703261028,-0.408588,0.147646,0.556234,0.11411,35.89,-1647.471816,-1649.79474759,-1647.346745,-1647.394111,9
155489,CC1CC1CC(Cl)(Cl)Cl,1.6907,87.756026256443,-0.405081,0.150032,0.555113,0.137453,37.202,-1611.664826,-1613.90351036,-1611.516063,-1611.564155,9
155490,CC1CN1CC(Cl)(Cl)Cl,2.3641,84.745688425178,-0.389215,0.156845,0.54606,0.125649,36.111,-1627.649876,-1629.92963953,-1627.513081,-1627.561122,9
155491,CC1NC1CC(Cl)(Cl)Cl,2.2898,84.506540034638,-0.39325,0.148611,0.5418609999999999,0.126187,36.236,-1627.658089,-1629.93678924,-1627.520725,-1627.568795,9
155492,CC1OC1CC(Cl)(Cl)Cl,2.8498,80.760020648867,-0.433666,0.150671,0.584337,0.113357,35.534,-1647.475204,-1649.80179533,-1647.350716,-1647.398872,9
155493,CN1CC1CC(Cl)(Cl)Cl,1.4845,84.009738151443,-0.374971,0.148507,0.523478,0.125849,36.051,-1627.642056,-1629.92219556,-1627.505066,-1627.553162,9
155494,OC1CCC1C(Cl)(Cl)Cl,0.5414,80.158223837417,-0.427554,0.146288,0.573842,0.115042,34.867,-1647.49008,-1649.81093078,-1647.364419,-1647.410842,9
155495,OC1CNC1C(Cl)(Cl)Cl,1.0678,76.156730874137,-0.399387,0.151108,0.550495,0.10371,34.102,-1663.474636,-1665.83482831,-1663.360371,-1663.4068,9
155496,OC1COC1C(Cl)(Cl)Cl,2.8835,72.352281688194,-0.439417,0.14737,0.586787,0.091097,33.134,-1683.286069,-1685.69382786,-1683.184499,-1683.230964,9
155497,CC1CCC1C(Cl)(Cl)Cl,1.7515,87.856832328242,-0.436311,0.154766,0.591077,0.138218,36.272,-1611.679253,-1613.91539646,-1611.530065,-1611.577128,9
155498,CC1CNC1C(Cl)(Cl)Cl,2.5638,83.831797561347,-0.390124,0.159065,0.549189,0.126969,35.469,-1627.665171,-1629.94094476,-1627.527329,-1627.57428,9
155499,CC1COC1C(Cl)(Cl)Cl,2.634,79.880954505388,-0.433242,0.154478,0.58772,0.114552,34.383,-1647.4791,-1649.80166285,-1647.353801,-1647.40071,9
155500,CC1OCC1C(Cl)(Cl)Cl,1.1566,79.82871821295,-0.423718,0.141371,0.565089,0.114674,34.433,-1647.47423,-1649.7979067,-1647.348832,-1647.395783,9
155501,CN1CCC1C(Cl)(Cl)Cl,1.3502,84.639559464742,-0.352527,0.152539,0.505066,0.12636,35.445,-1627.652904,-1629.93121536,-1627.515609,-1627.562366,9
155502,CN=COCC(Cl)(Cl)Cl,2.3758,79.832651354448,-0.402052,0.155339,0.557391,0.101833,35.135,-1663.486458,-1665.85590089,-1663.373255,-1663.422631,9
155505,C(C(=O)CO)C(Cl)(Cl)Cl,2.2784,72.555640539755,-0.443548,0.102028,0.545576,0.089525,34.875,-1683.320107,-1685.73016319,-1683.219421,-1683.267992,9
155506,CCC(=O)CC(Cl)(Cl)Cl,2.2128,80.61381378806,-0.424329,0.122667,0.546996,0.113045,36.515,-1647.511266,-1649.83557158,-1647.386643,-1647.436174,9
155507,CNC(=O)CC(Cl)(Cl)Cl,5.9316,76.744736732906,-0.402962,0.145079,0.548041,0.101614,32.302,-1663.524493,-1665.8935981,-1663.412755,-1663.458261,9
155508,COC(=O)CC(Cl)(Cl)Cl,2.4136,72.714026372892,-0.444179,0.130726,0.574905,0.090142,34.39,-1683.340044,-1685.75065418,-1683.238605,-1683.288182,9
155509,CNC(=NC)C(Cl)(Cl)Cl,1.2852,84.325241637068,-0.344986,0.130392,0.475378,0.112772,38.27,-1643.661378,-1645.98858026,-1643.536317,-1643.586519,9
155511,OCC(C#N)C(Cl)(Cl)Cl,3.5141,72.210967804486,-0.461195,0.119871,0.5810660000000001,0.078543,32.705,-1662.287585,-1664.65588784,-1662.198386,-1662.24533,9
155514,CNC(C#C)C(Cl)(Cl)Cl,3.8049,81.982658760333,-0.377651,0.149341,0.526992,0.100704,37.59,-1626.40409,-1628.69810792,-1626.291447,-1626.341165,9
155518,CC(C)(CO)C(Cl)(Cl)Cl,1.0078,82.940525852222,-0.435115,0.141984,0.577099,0.1363,39.926,-1648.712449,-1651.01438135,-1648.564299,-1648.612406,9
155519,CC(N)(CO)C(Cl)(Cl)Cl,1.6891,78.993373935329,-0.399316,0.149247,0.548563,0.125186,39.596,-1664.706089,-1667.04802946,-1664.569062,-1664.617264,9
155520,CC(O)(CO)C(Cl)(Cl)Cl,2.4704,75.352253820084,-0.42855,0.142241,0.570791,0.112689,38.443,-1684.525306,-1686.91302306,-1684.401089,-1684.448572,9
155521,CCC(C)(C)C(Cl)(Cl)Cl,1.8077,90.588654337773,-0.434588,0.156031,0.590619,0.159132,41.589,-1612.902809,-1615.11992683,-1612.731265,-1612.781554,9
155522,CCC(C)(N)C(Cl)(Cl)Cl,2.5439,86.704076671821,-0.404279,0.152679,0.5569580000000001,0.14825,41.118,-1628.893735,-1631.14965182,-1628.733382,-1628.781962,9
155523,CCC(C)(O)C(Cl)(Cl)Cl,1.347,83.278480853579,-0.438759,0.148316,0.587075,0.135736,40.103,-1648.714634,-1651.01817901,-1648.566934,-1648.615495,9
155524,CC(C)(C(Cl)(Cl)Cl)NC,2.2694,86.947006195982,-0.375095,0.158362,0.5334570000000001,0.147878,40.886,-1628.8863,-1631.14429087,-1628.726277,-1628.774941,9
155525,CC(C)(C(Cl)(Cl)Cl)OC,2.7913,83.068180728086,-0.428167,0.160888,0.589055,0.134867,40.037,-1648.697524,-1651.003324,-1648.550446,-1648.599817,9
155526,OCC(O)CC(Cl)(Cl)Cl,2.8079,75.221466817732,-0.432515,0.153255,0.58577,0.113177,37.753,-1684.51893,-1686.90908549,-1684.393868,-1684.443755,9
155527,CC(CO)CC(Cl)(Cl)Cl,2.1119,83.056194694193,-0.434847,0.151344,0.586191,0.13699,38.936,-1648.705414,-1651.01058959,-1648.55643,-1648.60621,9
155528,CCC(C)CC(Cl)(Cl)Cl,1.8329,91.064065786679,-0.436915,0.153542,0.590457,0.159921,40.328,-1612.899263,-1615.1212094,-1612.726979,-1612.778399,9
155529,CCC(O)CC(Cl)(Cl)Cl,2.2917,82.966435974343,-0.432379,0.149146,0.5815250000000001,0.136324,39.223,-1648.709486,-1651.01634831,-1648.560885,-1648.611629,9
155530,CCN(C)CC(Cl)(Cl)Cl,2.1568,88.143372629642,-0.367025,0.157997,0.525022,0.148403,39.279,-1628.875939,-1631.13974652,-1628.715395,-1628.765403,9
155531,COC(C)CC(Cl)(Cl)Cl,0.7228,83.452384128274,-0.426236,0.148157,0.574393,0.136034,38.683,-1648.697266,-1651.00718679,-1648.549166,-1648.599184,9
155532,CCC(C=O)C(Cl)(Cl)Cl,1.6044,80.743398761143,-0.428603,0.122952,0.551555,0.112603,36.74,-1647.507521,-1649.82840079,-1647.38325,-1647.432163,9
155533,CNC(C=O)C(Cl)(Cl)Cl,1.6847,77.061264127074,-0.391913,0.114003,0.505916,0.101423,35.909,-1663.490426,-1665.85316672,-1663.377547,-1663.425847,9
155534,COC(C=O)C(Cl)(Cl)Cl,2.1056,73.266033457701,-0.421662,0.115645,0.537307,0.088434,35.043,-1683.295974,-1685.70483606,-1683.196026,-1683.244971,9
155535,C(C(CO)C(Cl)(Cl)Cl)O,3.1165,75.34501655157,-0.439603,0.150724,0.590327,0.112927,38.063,-1684.510381,-1686.89884604,-1684.385326,-1684.435199,9
155536,CCC(CC)C(Cl)(Cl)Cl,1.7593,90.733630891052,-0.437172,0.155214,0.592386,0.160022,40.384,-1612.900238,-1615.12006211,-1612.727853,-1612.778307,9
155537,CCC(CO)C(Cl)(Cl)Cl,1.0671,83.461077814256,-0.438841,0.140067,0.578908,0.137225,38.768,-1648.705102,-1651.0098293,-1648.556109,-1648.604637,9
155538,CCC(NC)C(Cl)(Cl)Cl,2.569,86.807664470834,-0.370697,0.154116,0.524813,0.148441,40.249,-1628.875263,-1631.13739028,-1628.714389,-1628.765136,9
155539,CCC(OC)C(Cl)(Cl)Cl,2.1145,83.5654471468,-0.426802,0.156796,0.5835980000000001,0.135977,38.878,-1648.698018,-1651.00596181,-1648.549798,-1648.599801,9
155540,CNC(CO)C(Cl)(Cl)Cl,1.6477,79.795895555427,-0.386494,0.144223,0.530717,0.125928,38.032,-1664.691758,-1667.03666793,-1664.554073,-1664.602689,9
155541,COC(CO)C(Cl)(Cl)Cl,2.0512,75.678809582841,-0.425079,0.154499,0.5795779999999999,0.11265,37.583,-1684.503411,-1686.89458812,-1684.378659,-1684.428618,9
155542,C1CC1(CO)C(Cl)(Cl)Cl,1.8867,80.19252826159,-0.414977,0.152561,0.567538,0.113892,36.317,-1647.477842,-1649.79706992,-1647.352811,-1647.400405,9
155543,OCC1(CN1)C(Cl)(Cl)Cl,3.4228,75.775285451946,-0.403153,0.156043,0.559196,0.102906,35.206,-1663.464945,-1665.82326681,-1663.351094,-1663.398306,9
155544,OCC1(CO1)C(Cl)(Cl)Cl,2.6515,71.874625869631,-0.441638,0.147989,0.589627,0.090538,33.988,-1683.276832,-1685.68293759,-1683.175743,-1683.222053,9
155545,CCC1(CC1)C(Cl)(Cl)Cl,1.7824,87.677145415447,-0.419804,0.152703,0.572507,0.137419,37.441,-1611.66749,-1613.90299104,-1611.518915,-1611.566515,9
155546,CCC1(CN1)C(Cl)(Cl)Cl,2.89,83.447754037211,-0.405529,0.151751,0.55728,0.126191,36.461,-1627.651939,-1629.92675833,-1627.514723,-1627.562263,9
155547,CCC1(CO1)C(Cl)(Cl)Cl,1.9892,79.686834960333,-0.442045,0.150301,0.592346,0.11333,35.807,-1647.469674,-1649.79241443,-1647.345312,-1647.392611,9
155548,CNC1(CC1)C(Cl)(Cl)Cl,2.5687,83.805923718307,-0.370636,0.162147,0.532783,0.125248,37.613,-1627.651154,-1629.9286238,-1627.514507,-1627.562228,9
155549,COC1(CC1)C(Cl)(Cl)Cl,2.2112,80.407374470538,-0.415489,0.156948,0.572437,0.112921,36.133,-1647.460358,-1649.7848209,-1647.336283,-1647.383944,9
155550,OCC1CC1C(Cl)(Cl)Cl,0.9341,80.461271939878,-0.429209,0.151104,0.580313,0.1142,35.842,-1647.476889,-1649.79893563,-1647.351527,-1647.399649,9
155551,OCC1NC1C(Cl)(Cl)Cl,2.0433,76.316849044998,-0.418081,0.144586,0.562667,0.103195,34.662,-1663.462637,-1665.82410642,-1663.348564,-1663.396234,9
155552,OCC1OC1C(Cl)(Cl)Cl,1.4538,72.531013326713,-0.446458,0.147676,0.594134,0.090709,33.622,-1683.282232,-1685.69101602,-1683.180898,-1683.22783,9
155553,CCC1CC1C(Cl)(Cl)Cl,1.9995,88.583726619494,-0.42089,0.155386,0.576276,0.137296,37.247,-1611.6714,-1613.91018891,-1611.522695,-1611.571202,9
155554,CCC1NC1C(Cl)(Cl)Cl,3.0297,84.439871860861,-0.406207,0.15147,0.557677,0.12606,36.292,-1627.656648,-1629.93480017,-1627.519307,-1627.567691,9
155555,CCC1OC1C(Cl)(Cl)Cl,2.352,80.404221996027,-0.444444,0.150906,0.59535,0.113423,35.503,-1647.472637,-1649.7987528,-1647.348022,-1647.39639,9
155556,CCN1CC1C(Cl)(Cl)Cl,2.4236,85.044115246627,-0.394694,0.157222,0.551916,0.125626,36.138,-1627.649962,-1629.92937498,-1627.513145,-1627.561254,9
155557,COC1CC1C(Cl)(Cl)Cl,2.4636,81.36359080449,-0.412531,0.153815,0.566346,0.113305,35.647,-1647.462909,-1649.78959499,-1647.338431,-1647.386503,9
155558,CCN=C(C(Cl)(Cl)Cl)N,3.178,83.449693756996,-0.375269,0.130182,0.505451,0.113087,38.128,-1643.67792,-1646.00234325,-1643.552878,-1643.602961,9
155559,COC=NCC(Cl)(Cl)Cl,1.7617,79.441303042131,-0.405557,0.147631,0.553188,0.102324,34.94,-1663.48893,-1665.85793088,-1663.375283,-1663.424376,9
155563,C(CO)C(=O)C(Cl)(Cl)Cl,2.5823,72.800643954176,-0.433395,0.105325,0.53872,0.089531,35.228,-1683.316027,-1685.72351802,-1683.215053,-1683.264556,9
155564,CCCC(=O)C(Cl)(Cl)Cl,1.9996,80.27864003388,-0.434465,0.10229,0.536755,0.112799,36.565,-1647.509299,-1649.83406405,-1647.384831,-1647.434776,9
155565,CCNC(=N)C(Cl)(Cl)Cl,1.5084,82.381847119538,-0.365363,0.129255,0.494618,0.114179,37.135,-1643.681488,-1646.00507736,-1643.555514,-1643.605741,9
155566,CCOC(=N)C(Cl)(Cl)Cl,0.8954,77.365490791046,-0.421594,0.127118,0.5487120000000001,0.102223,35.384,-1663.494252,-1665.8617955,-1663.380736,-1663.429561,9
155567,CCOC(=O)C(Cl)(Cl)Cl,2.5603,73.281716036293,-0.449989,0.117487,0.567476,0.089631,34.595,-1683.333612,-1685.7459787,-1683.232579,-1683.28238,9
155568,CNCC(=O)C(Cl)(Cl)Cl,2.0669,77.44335432239,-0.382593,0.099405,0.48199800000000004,0.101495,35.758,-1663.487983,-1665.85411056,-1663.374937,-1663.424271,9
155569,COCC(=O)C(Cl)(Cl)Cl,3.0114,73.811977747736,-0.437678,0.10069,0.538368,0.08872,34.914,-1683.29395,-1685.70686937,-1683.193692,-1683.243228,9
155570,NC(CCO)C(Cl)(Cl)Cl,2.2246,78.909369408491,-0.408411,0.152161,0.5605720000000001,0.125618,38.901,-1664.699251,-1667.04297631,-1664.561483,-1664.61142,9
155571,OCCC(O)C(Cl)(Cl)Cl,2.5271,75.275336829689,-0.436234,0.153185,0.589419,0.113367,37.621,-1684.512307,-1686.90200581,-1684.387249,-1684.435933,9
155572,CC(CCO)C(Cl)(Cl)Cl,2.9231,83.132835482672,-0.436887,0.154081,0.590968,0.136608,39.074,-1648.708508,-1651.01280755,-1648.559649,-1648.610523,9
155573,CCCC(C)C(Cl)(Cl)Cl,1.8414,91.108874272491,-0.436174,0.155255,0.591429,0.159867,40.428,-1612.902921,-1615.12401714,-1612.730607,-1612.781438,9
155574,CCCC(N)C(Cl)(Cl)Cl,0.6909,87.219049061308,-0.409466,0.151657,0.561123,0.149449,39.764,-1628.899431,-1631.15928382,-1628.737857,-1628.787922,9
155575,CCCC(O)C(Cl)(Cl)Cl,1.0405,83.794806245438,-0.444539,0.146381,0.59092,0.136791,38.745,-1648.713913,-1651.0201345,-1648.565188,-1648.614944,9
155576,CCNC(C)C(Cl)(Cl)Cl,2.5148,87.488764439427,-0.377305,0.160743,0.538048,0.148313,39.903,-1628.888177,-1631.15050477,-1628.727459,-1628.778831,9
155577,CCOC(C)C(Cl)(Cl)Cl,2.1668,84.063890019089,-0.426819,0.156532,0.583351,0.13579,38.865,-1648.703132,-1651.01246583,-1648.555149,-1648.605543,9
155578,COCC(C)C(Cl)(Cl)Cl,2.5555,83.275745102863,-0.418221,0.152093,0.570314,0.136193,38.621,-1648.69217,-1651.00093574,-1648.543874,-1648.593977,9
155579,COCC(N)C(Cl)(Cl)Cl,3.2872,79.621235457272,-0.408611,0.159007,0.567618,0.124935,38.349,-1664.683969,-1667.03149136,-1664.546918,-1664.596951,9
155580,COCC(O)C(Cl)(Cl)Cl,0.9926,76.320508745018,-0.428548,0.147789,0.576337,0.112786,37.058,-1684.504852,-1686.89847458,-1684.380247,-1684.42996,9
155581,C(CCO)CC(Cl)(Cl)Cl,0.8759,83.254486759289,-0.438229,0.147675,0.585904,0.137376,38.22,-1648.705426,-1651.01267998,-1648.556016,-1648.607008,9
155582,C(CO)NCC(Cl)(Cl)Cl,1.3783,79.906449420924,-0.393135,0.152507,0.545642,0.126062,37.464,-1664.691021,-1667.03850889,-1664.552987,-1664.60374,9
155583,C(COCC(Cl)(Cl)Cl)O,2.7326,76.023639323008,-0.422943,0.155497,0.5784400000000001,0.11365,36.445,-1684.502943,-1686.89771875,-1684.377671,-1684.427533,9
155584,CCCCCC(Cl)(Cl)Cl,1.6998,91.438948540883,-0.43729,0.151861,0.589151,0.160407,39.627,-1612.899018,-1615.12302909,-1612.726294,-1612.77778,9
155585,CCCNCC(Cl)(Cl)Cl,1.0758,88.241518089905,-0.375428,0.153217,0.528645,0.149152,39.102,-1628.886186,-1631.15146004,-1628.724865,-1628.775694,9
155586,CCCOCC(Cl)(Cl)Cl,5.607,83.982177896178,-0.429966,0.153852,0.583818,0.136714,37.858,-1648.698216,-1651.00916725,-1648.549519,-1648.600105,9
155587,CCOCCC(Cl)(Cl)Cl,2.3204,84.138258640039,-0.422295,0.154023,0.576318,0.136364,37.923,-1648.697812,-1651.00980167,-1648.549344,-1648.600651,9
155588,COCCCC(Cl)(Cl)Cl,1.2436,84.161489523558,-0.423938,0.14923,0.573168,0.136824,37.796,-1648.694048,-1651.00480445,-1648.545188,-1648.595878,9